diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index 2644e6ed3..f6edeac6c 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -28,19 +28,22 @@ jobs: uses: mamba-org/setup-micromamba@v1 with: environment-file: environment.yml - create-args: python=3.10 + create-args: python=3.12 init-shell: bash cache-downloads: true cache-environment: true post-cleanup: all + - name: Setup uv + uses: astral-sh/setup-uv@v6 + with: + enable-cache: true + - name: Install plinder + shell: bash -el {0} + run: UV_PROJECT_ENVIRONMENT="$CONDA_PREFIX" uv sync --inexact --extra docs - name: Build docs shell: bash -el {0} id: build - run: | - which python - python -m pip install six - python -m pip install '.[docs,loader]' - sphinx-build docs build/docs + run: sphinx-build docs build/docs - name: Upload build artifact uses: actions/upload-pages-artifact@v3 with: diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index 86aa1462e..9ef3df7b9 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -2,7 +2,6 @@ name: Package permissions: contents: write id-token: write - packages: write on: push: branches: @@ -14,51 +13,48 @@ jobs: name: Package if: ${{ ! contains(toJSON(github.event.commits.*.message), '[skip ci]') }} runs-on: ubuntu-latest + defaults: + run: + shell: bash -l {0} steps: - name: Checkout repo uses: actions/checkout@v4 with: fetch-depth: 0 - - name: Setup python - uses: actions/setup-python@v5 + - name: Setup micromamba + uses: mamba-org/setup-micromamba@v1 with: - python-version: "3.10" - - name: Configure docker - run: echo ${{ secrets.GITHUB_TOKEN }} | docker login ghcr.io -u ${{ github.repository_owner }} --password-stdin - - name: Install build and tag requirements - run: python -m pip install build semver + environment-file: environment.yml + create-args: python=3.12 + init-shell: bash + cache-downloads: true + cache-environment: true + post-cleanup: all + - name: Setup uv + uses: astral-sh/setup-uv@v6 + with: + enable-cache: true + - name: Install plinder + run: UV_PROJECT_ENVIRONMENT="$CONDA_PREFIX" uv sync --inexact - name: Get version bump id: get-tag - run: echo "bump=$(python flows/docker.py bump)" >> $GITHUB_OUTPUT - - name: Pull, build, tag, bump base image - if: steps.get-tag.outputs.bump != '' - run: python flows/docker.py pull --build --promote - - name: Build image + run: echo "bump=$(python version.py)" >> $GITHUB_OUTPUT + - name: Run tests if: steps.get-tag.outputs.bump != '' - run: python flows/docker.py build - - name: Run tests against new image and save images + env: + PLINDER_OFFLINE: "true" + run: python -m pytest -n auto -v + - name: Tag release if: steps.get-tag.outputs.bump != '' - run: | - python flows/docker.py test --push - if ! test -f reports/.coverage; then - echo "Missing test coverage reports (reports/.coverage). Not all tests have passed?" - exit 1 - else - echo "Test coverage report found!" - fi + run: git tag ${{ steps.get-tag.outputs.bump }} - name: Build distribution - run: python -m build + run: uv build - name: Publish package distributions to PyPI if: steps.get-tag.outputs.bump != '' uses: pypa/gh-action-pypi-publish@release/v1 - name: Save git tag if: steps.get-tag.outputs.bump != '' run: git push origin ${{ steps.get-tag.outputs.bump }} - - name: Copy and surgery coverage - if: steps.get-tag.outputs.bump != '' - run: | - cp reports/.coverage . - sqlite3 .coverage "update file set path='src/' || substr(path, 40);" - name: Post coverage comment if: steps.get-tag.outputs.bump != '' uses: py-cov-action/python-coverage-comment-action@v3 diff --git a/.github/workflows/pr.yaml b/.github/workflows/pr.yaml index 9bb518752..7657eeb09 100644 --- a/.github/workflows/pr.yaml +++ b/.github/workflows/pr.yaml @@ -3,7 +3,6 @@ name: CI Workflow permissions: contents: write id-token: write - packages: read pull-requests: write concurrency: @@ -23,67 +22,51 @@ jobs: - name: Setup python uses: actions/setup-python@v5 with: - python-version: "3.10" + python-version: "3.12" - name: Install tox run: pip install tox - name: Run quality checks - run: tox -e py310-lint,py310-type + run: tox -e py312-lint,py312-type - name: Directory Cache uses: actions/cache@v4 with: path: .tox - key: tox-${{ runner.os }}-3.10-${{ hashFiles('tox.ini') }} + key: tox-${{ runner.os }}-3.12-${{ hashFiles('tox.ini') }} restore-keys: | - tox-${{ runner.os }}-3.10- + tox-${{ runner.os }}-3.12- test: - name: Build and test docker image + name: Test runs-on: ubuntu-latest + defaults: + run: + shell: bash -l {0} steps: - name: Checkout repo uses: actions/checkout@v4 with: ref: ${{ github.event.pull_request.head.sha }} fetch-depth: 0 - - name: Configure docker - run: echo ${{ secrets.GITHUB_TOKEN }} | docker login ghcr.io -u ${{ github.repository_owner }} --password-stdin - - name: Get changed source files - id: changed-src - uses: tj-actions/changed-files@v41 + - name: Setup micromamba + uses: mamba-org/setup-micromamba@v1 with: - files: src/** - - name: Get changed base image files - if: steps.changed-src.outputs.any_changed == 'true' - id: changed-base - uses: tj-actions/changed-files@v41 + environment-file: environment.yml + create-args: python=3.12 + init-shell: bash + cache-downloads: true + cache-environment: true + post-cleanup: all + - name: Setup uv + uses: astral-sh/setup-uv@v6 with: - files: dockerfiles/base/* - - name: Pull base image and build - if: steps.changed-src.outputs.any_changed == 'true' && steps.changed-base.outputs.any_changed == 'true' - run: python flows/docker.py pull --build - - name: Pull base image - if: steps.changed-src.outputs.any_changed == 'true' && steps.changed-base.outputs.any_changed != 'true' - run: python flows/docker.py pull - - name: Build image - if: steps.changed-base.outputs.any_changed == 'true' || steps.changed-src.outputs.any_changed == 'true' - run: python flows/docker.py build - - name: Run test image - if: steps.changed-base.outputs.any_changed == 'true' || steps.changed-src.outputs.any_changed == 'true' - run: | - python flows/docker.py test - if ! test -f reports/.coverage; then - echo "Missing test coverage reports (reports/.coverage). Not all tests have passed?" - exit 1 - else - echo "Test coverage report found!" - fi - - name: Copy and surgery coverage - if: steps.changed-base.outputs.any_changed == 'true' || steps.changed-src.outputs.any_changed == 'true' - run: | - cp reports/.coverage . - sqlite3 .coverage "update file set path='src/' || substr(path, 40);" + enable-cache: true + - name: Install plinder + run: UV_PROJECT_ENVIRONMENT="$CONDA_PREFIX" uv sync --inexact + - name: Run tests + env: + PLINDER_OFFLINE: "true" + run: python -m pytest -n auto -v - name: Post coverage comment - if: steps.changed-src.outputs.any_changed == 'true' uses: py-cov-action/python-coverage-comment-action@v3 with: GITHUB_TOKEN: ${{ github.token }} @@ -101,12 +84,19 @@ jobs: uses: mamba-org/setup-micromamba@v1 with: environment-file: environment.yml - create-args: python=3.10 + create-args: python=3.12 init-shell: bash cache-downloads: true cache-environment: true post-cleanup: all - - name: Install Python requirements - run: pip install six ".[docs,loader]" + - name: Setup uv + uses: astral-sh/setup-uv@v6 + with: + enable-cache: true + - name: Install plinder + run: UV_PROJECT_ENVIRONMENT="$CONDA_PREFIX" uv sync --inexact --extra docs - name: Build the documentation run: sphinx-build --fail-on-warning docs build/docs + - name: Show notebook errors + if: failure() + run: cat build/docs/reports/examples/*.err.log 2>/dev/null || true diff --git a/.gitignore b/.gitignore index e3c6c66b7..0e6b93586 100644 --- a/.gitignore +++ b/.gitignore @@ -149,6 +149,7 @@ venv/ ENV/ env.bak/ venv.bak/ +.claude # Spyder project settings .spyderproject @@ -173,7 +174,6 @@ dmypy.json # Cython debug symbols cython_debug/ -.metaflow/ # PyCharm # JetBrains specific template is maintained in a separate JetBrains.gitignore that can # be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore @@ -186,9 +186,14 @@ cython_debug/ */*/DS_Store src/plinder-data/plinder/data/artifacts -#src/plinder-core *.bak* *.1.* tests/xx tests/test_data/plinder/mount/systems/*/ +tmp_foldseek +tmp_mmseqs artifacts +logs/ + +# uv lockfile: not committed; CI resolves the latest versions allowed by pyproject.toml +uv.lock diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3e035bc67..f95b9e6b8 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -4,7 +4,6 @@ exclude: | (?x)^( docs/.*png| tests/test_data/.*| - src/plinder/data/utils/annotations/static_files/dates.csv| private/.*ipynb )$ repos: @@ -15,15 +14,12 @@ repos: - id: end-of-file-fixer - id: check-yaml - id: check-added-large-files -- repo: local +# pinned ruff, so the hook does not depend on whichever ruff is first on PATH +- repo: https://github.com/astral-sh/ruff-pre-commit + rev: v0.9.4 hooks: - - id: ruff-format - name: ruff-format - entry: bash -c 'ruff format --force-exclude --preview src tests' - language: system - types: [python] - - id: ruff-linter - name: ruff-linter - entry: bash -c 'ruff check --fix src tests' - language: system - types: [python] + - id: ruff-format + files: ^(src|tests)/ + - id: ruff + args: [--fix] + files: ^(src|tests)/ diff --git a/.python-version b/.python-version new file mode 100644 index 000000000..e4fba2183 --- /dev/null +++ b/.python-version @@ -0,0 +1 @@ +3.12 diff --git a/LICENSE.txt b/LICENSE.txt index 64c76f9dd..10cf0a2ea 100644 --- a/LICENSE.txt +++ b/LICENSE.txt @@ -1,280 +1,191 @@ -GNU GENERAL PUBLIC LICENSE - Version 2, June 1991 - Copyright (C) 1989, 1991 Free Software Foundation, Inc. - 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The licenses for most software are designed to take away your -freedom to share and change it. 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Unless required by applicable law or + agreed to in writing, Licensor provides the Work (and each + Contributor provides its Contributions) on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or + implied, including, without limitation, any warranties or conditions + of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A + PARTICULAR PURPOSE. You are solely responsible for determining the + appropriateness of using or redistributing the Work and assume any + risks associated with Your exercise of permissions under this License. + + 8. Limitation of Liability. In no event and under no legal theory, + whether in tort (including negligence), contract, or otherwise, + unless required by applicable law (such as deliberate and grossly + negligent acts) or agreed to in writing, shall any Contributor be + liable to You for damages, including any direct, indirect, special, + incidental, or consequential damages of any character arising as a + result of this License or out of the use or inability to use the + Work (including but not limited to damages for loss of goodwill, + work stoppage, computer failure or malfunction, or any and all + other commercial damages or losses), even if such Contributor + has been advised of the possibility of such damages. + + 9. Accepting Warranty or Additional Liability. While redistributing + the Work or Derivative Works thereof, You may choose to offer, + and charge a fee for, acceptance of support, warranty, indemnity, + or other liability obligations and/or rights consistent with this + License. However, in accepting such obligations, You may act only + on Your own behalf and on Your sole responsibility, not on behalf + of any other Contributor, and only if You agree to indemnify, + defend, and hold each Contributor harmless for any liability + incurred by, or claims asserted against, such Contributor by reason + of your accepting any such warranty or additional liability. + + END OF TERMS AND CONDITIONS + + Copyright 2024, Plinder Development Team + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. diff --git a/NOTICE b/NOTICE index b73515ca8..720782ee4 100644 --- a/NOTICE +++ b/NOTICE @@ -1,4 +1,4 @@ -PLINDER - The Protein Ligand INteractions Dataset and Evaluation Resource +PLINDER - Protein & Ligand INteraction Dataset and Evaluation Resource Copyright (c) 2024, Plinder Development Team The PLINDER project is a collaboration between the diff --git a/README.md b/README.md index 21f576688..b3f0534e5 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,13 @@ ![plinder](https://github.com/user-attachments/assets/05088c51-36c8-48c6-a7b2-8a69bd40fb44)
-

The Protein Ligand INteractions Dataset and Evaluation Resource

+

Protein & Ligand INteraction Dataset and Evaluation Resource

--- [![license](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://github.com/plinder-org/plinder/blob/master/LICENSE.txt) -[![publish](https://github.com/plinder-org/plinder/actions/workflows/main.yaml/badge.svg)](https://github.com/plinder-org/plinder/pkgs/container/plinder) +[![publish](https://github.com/plinder-org/plinder/actions/workflows/main.yaml/badge.svg)](https://pypi.org/project/plinder/) [![website](https://img.shields.io/badge/website-plinder-blue.svg)](https://www.plinder.sh/) [![bioRxiv](https://img.shields.io/badge/bioRxiv-2024.07.17.603955-blue.svg)](https://www.biorxiv.org/content/10.1101/2024.07.17.603955) [![docs](https://github.com/plinder-org/plinder/actions/workflows/docs.yaml/badge.svg)](https://plinder-org.github.io/plinder/) @@ -17,17 +17,16 @@ # ๐Ÿ“š About -**PLINDER**, short for **p**rotein **l**igand **in**teractions **d**ataset and -**e**valuation **r**esource, is a comprehensive, annotated, high quality dataset and -resource for training and evaluation of protein-ligand docking algorithms: +**PLINDER** is the **Protein & Ligand INteraction Dataset and Evaluation +Resource**: a comprehensive, annotated, high-quality resource for training and +evaluating protein-ligand and protein-protein structure models. - \> 400k PLI systems across > 11k SCOP domains and > 50k unique small molecules -- 750+ annotations for each system, including protein and ligand properties, quality, - matched molecular series and more +- Ligand-level annotations plus compact entry, chain, interface, and representative tables - Automated curation pipeline to keep up with the PDB -- 14 PLI metrics and over 20 billion similarity scores -- Unbound \(_apo_\) and _predicted_ Alphafold2 structures linked to _holo_ systems -- _train-val-test_ splits and ability to tune splitting based on the learning task +- Reusable ligand, pocket, and protein-interface similarities and cluster assignments +- Deposited apo protein chains linked to compatible _holo_ systems +- Directed-cover assignments for choosing diverse training representatives - Robust evaluation harness to simplify and standard performance comparison between models. @@ -35,9 +34,7 @@ The *PLINDER* project is a community effort, launched by the University of Basel SIB Swiss Institute of Bioinformatics, Proxima (formerly VantAI), NVIDIA, MIT CSAIL, and will be regularly updated. -To accelerate community adoption, PLINDER will be used as the fieldโ€™s new Protein-Ligand -interaction dataset standard as part of an exciting competition at the upcoming 2024 -[Machine Learning in Structural Biology (MLSB)](https://mlsb.io#challenge) Workshop at NeurIPS, one of the field's premiere academic gatherings. +PLINDER set a new standard for the Protein-Ligand interaction datasets. It was first introduced as part of the 2024 Machine Learning in Structural Biology (MLSB) [Workshop challenge](https://www.mlsb.io/index_2024.html#challenge) at NeurIPS, one of the field's premiere academic gatherings. More details about the competition and other helpful practical tips can be found at our recent workshop repo: [Moving Beyond Memorization](https://github.com/plinder-org/moving_beyond_memorisation). @@ -46,10 +43,9 @@ More details about the competition and other helpful practical tips can be found ## ๐Ÿ”ข Plinder versions -We version the `plinder` dataset with two controls: - -- `PLINDER_RELEASE`: the month stamp of the last RCSB sync -- `PLINDER_ITERATION`: value that enables iterative development within a release +We version the `plinder` dataset by the month stamp (`YYYY-MM`) of the RCSB +sync it was built from, set with `PLINDER_RELEASE`. The current release, +`2026-09`, is the default. We version the `plinder` application using an automated semantic versioning scheme based on the `git` commit history. @@ -57,24 +53,27 @@ The `plinder.data` package is responsible for generating a dataset release and the `plinder.core` package makes it easy to interact with the dataset. -#### ๐Ÿ›๐Ÿ›๐Ÿ› Known bugs: -- Source dataset contains incorrect `entry_release_date` dates, please, use `query_index` to get correct dates patched. -- Complexes containing nucleic acid receptors may [not be saved corectly](https://github.com/plinder-org/plinder/issues/61). -- `ligand_binding_affinity` queries have been disabled due to a [bug found parsing BindingDB](https://github.com/plinder-org/plinder/issues/94) - #### Changelog: -Unreleased: -- Public downloads for `2024-06/v2` now use `https://plinderdata.org` (Cloudflare R2). - The consumer no longer supports GCS or downloading older releases. -- Downloads stream to disk and verify size and MD5 before atomic replacement. - Interrupted transfers retry from the start. Cached files with the expected size - are reused; offline access retains the existing cache layout. Use a forced - refresh to repair same-size local corruption. -- Google storage dependencies are now optional: install `plinder[data]` for the - GCS data-generation utilities. - -- 2024-06/v2 (Current): +- WIP (Current โ€” unreleased): + - **Public downloads from Cameo**: releases download directly from `https://cameo3d.org/plinder/PLINDER-/` (currently `2026-09`); `PLINDER_MIRROR_URL` selects another HTTP file server with the same directory layout. Downloads stream to disk, validate HTTP Content-Length, and replace cached files atomically. Interrupted transfers retry from the start. Cached files are reused when their size and Last-Modified time match the server, so data hotfixes are fetched on the next access. Google storage dependencies are optional: install `plinder[data]` for the GCS data-generation utilities. + - **Major backend refactor**: replaced OST, gemmi, plip, openbabel with biotite + peppr for data generation; removed 6 dependencies from ingest pipeline + - **Nucleic acid support**: DNA/RNA chains now correctly included as receptor neighbors, mainchain/sidechain detection works for both protein and nucleic acids ([#61](https://github.com/plinder-org/plinder/issues/61)) + - **Custom CIF support**: new `Entry.from_custom_cif_file` for structure-prediction outputs (Boltz, AlphaFold3, Chai-1) that ship CIFs without `_chem_comp_bond` ([#117](https://github.com/plinder-org/plinder/issues/117)). Bond orders come from `ligand_smiles_dict` via positional atom-order match (the convention these tools follow); element/count mismatches raise with the offending position, `force_substructure_match=True` opts into substructure matching when atom order isn't preserved. User SMILES win over CCD for both `smiles` and `resolved_stereo_matches_template` โ€” closes a silent gap where biotite's `LIG` placeholder would pass any 3D conformer. Input CIFs are never mutated; optional `save_fixed_cif` persists the enriched copy. + - **Stricter CIF ingest**: H/D filtered consistently (biotite's `filter_heavy`); multi-model CIFs warn and use model 1; multi-instance custom comp_ids must share heavy-atom naming (since `_chem_comp_bond` is comp_id-keyed); silent `connect_via_residue_names` and half-sanitized substructure fallbacks replaced with `ValueError` so corrupt inputs fail loudly. + - **Stereochemistry**: CCD ideal 3D coordinates used as stereo ground truth; new `resolved_stereo_matches_template` flag validates resolved structure chirality against CCD template (handles partial resolution via MCS trimming) + - **Interactions**: water bridge and metal bridge detection via peppr; halogen bond sidechain flag now computed (was hardcoded) + - **Binding affinity**: fixed BindingDB matching โ€” target sequence now validated against PDB SEQRES with 100% core identity, terminal tags/truncations tolerated ([#94](https://github.com/plinder-org/plinder/issues/94)); updated code to get the latest BindingDB release + - **Optional eval**: `pip install plinder[eval]` adds PoseBusters ligand validation; OpenStructure-backed metrics use the Conda-only `openstructure` package; PoseBusters no longer runs during ingest + - **PlinderSystem API**: new `receptor_structure` and `ligand_structures` (Biotite AtomArray) plus `ligand_mols` (RDKit Mol) properties; OpenStructure is confined to the evaluation implementation + - **Chain type support**: `Chain.from_cif_data` now assigns proper one-letter codes and chem_types for nucleotides (`RNA Linking`, `DNA Linking`); new `Residue.is_modified` property covers both protein PTMs and modified nucleotide bases + - **Save utils**: receptor/ligand chain naming generalized (`PDB_RECEPTOR_CHAINS`); system saving works for protein, NA, and mixed complexes + - **System definition**: unified `min_polymer_size=12` replaces separate `min_polymer_size`/`max_non_small_mol_ligand_length` โ€” polymers โ‰ฅ 12 residues are receptor, shorter are ligands (threshold matches minimum MMseqs2/Foldseek search length); molecules with BIRD annotation are ligands irrespective of size; ligand chains no longer appear in both receptor and ligand parts of system IDs. + - **System grouping**: pocket-based grouping (โ‰ฅ 3 shared receptor residues on the same chain instance) for adjacent binding sites (e.g. orthosteric + allosteric, cofactor + substrate in same active site); artifacts attach only via 4 ร… proximity + - **Dead code removal**: removed unused OST-based functions, PDB string roundtrips, duplicate SMILES derivation paths, v1 template matching (consolidated to Rascal MCES `get_matched_template`) + - **License**: changed from GPL-2.0 to Apache-2.0 (GPL was only required by PLIP, now removed) + +- 2024-06/v2: - New systems added based on the 2024-06 RCSB sync - Updated system definition to be more stable and depend only on ligand distance rather than PLIP - Added annotations for crystal contacts @@ -87,9 +86,9 @@ Unreleased: - 2024-04/v1: Version described in the preprint, with updated redundancy removal by protein pocket and ligand similarity. - 2024-04/v0: Version used to re-train DiffDock in the paper, with redundancy removal based on \\_\ -## ๐Ÿ… Gold standard benchmark sets +## ๐Ÿ… Preprint benchmark sets -As part of *PLINDER* resource we provide train, validation and test splits that are +The historical `2024-04/v1` preprint release provides train, validation, and test splits that are curated to minimize the information leakage based on protein-ligand interaction similarity. In addition, we have prioritized the systems that has a linked experimental `apo` @@ -108,21 +107,26 @@ Moreover, as we enticipate this resource to be used for benchmarking a wide rang The *PLINDER* dataset is provided in two ways: - You can either use the files from the dataset directly using your preferred tooling - by downloading the data from the public - [bucket](https://cloud.google.com/storage/docs/buckets), + by downloading the data from the [Cameo file server](https://cameo3d.org/plinder/PLINDER-2026-09/), - or you can utilize the dedicated `plinder` Python package for interfacing the data. ## Downloading the dataset -Install the Python package below, then run `plinder_download` to download the -published `2024-06/v2` release from Cloudflare R2. Dataset APIs also download -required files lazily. No Google Cloud credentials or SDK are needed. +After installing the package, download the index tables and cluster assignments +for a release with: -The default endpoint is `https://plinderdata.org`; `PLINDER_MIRROR_URL` can select -another HTTP mirror. This release no longer falls back to GCS. Other release -versions are unavailable through the public downloader. Existing cache paths and -`PLINDER_OFFLINE` behavior are preserved. +```console +$ plinder_download --release 2026-09 +``` + +The command offers the larger ligand, alignment, score, export, and search +database groups separately, and dataset APIs also download required files +lazily. No Google Cloud credentials or SDK are needed: releases download +from `https://cameo3d.org/plinder/PLINDER-2026-09/`; `PLINDER_MIRROR_URL` +can select another HTTP file-server root containing `PLINDER-/` +directories. The legacy `2024-06/v2` layout requires an earlier `plinder` version. +For details on the release paths, see [Documentation](https://plinder-org.github.io/plinder/tutorial/dataset.html). ## Installing the Python package @@ -132,6 +136,18 @@ versions are unavailable through the public downloader. Existing cache paths and pip install plinder ``` +For PoseBusters ligand validation: + +``` +pip install plinder[eval] +``` + +OpenStructure is not published on PyPI. Evaluation metrics backed by +OpenStructure (including lDDT and RMSD) use its command-line actions and require +OpenStructure 2.12.0 or newer; the repository's `environment.yml` installs it +from Bioconda. See the [evaluation guide](docs/evaluation.md) for evaluating +folders of ligand or protein-interface predictions. + ## License Data curated by PLINDER are made available under the Apache License 2.0. All data curated by BindingDB staff are provided under the Creative Commons Attribution 4.0 License. Data imported from ChEMBL are provided under their Creative Commons Attribution-Share Alike 4.0 Unported License. diff --git a/docker-compose.yml b/docker-compose.yml deleted file mode 100644 index ccf44038d..000000000 --- a/docker-compose.yml +++ /dev/null @@ -1,29 +0,0 @@ -services: - - base: - image: ${IMAGE_REPO:-ghcr.io/plinder-org}/plinder-base:${BASE_TAG:-latest} - build: - context: ./dockerfiles/base - - plinder: - image: ${IMAGE_REPO:-ghcr.io/plinder-org}/plinder:${BUILD_TAG:-latest} - build: - context: . - dockerfile: ./dockerfiles/main/Dockerfile - args: - BASE_IMAGE: ${IMAGE_REPO:-ghcr.io/plinder-org}/plinder-base - BASE_TAG: ${BASE_TAG:-latest} - depends_on: - - base - - test: - image: ${IMAGE_REPO:-ghcr.io/plinder-org}/plinder:${BUILD_TAG:-latest} - depends_on: - - plinder - volumes: - - ./tests/:/app/tests/ - - ./pytest.ini:/app/pytest.ini - - ./.coveragerc:/app/.coveragerc - - ./reports/:/app/reports/ - - ./examples/:/app/examples/ - command: /bin/bash -c "python -m pytest -n auto -v && cp .coverage reports/.coverage" diff --git a/dockerfiles/base/Dockerfile b/dockerfiles/base/Dockerfile deleted file mode 100644 index 1b43378bf..000000000 --- a/dockerfiles/base/Dockerfile +++ /dev/null @@ -1,70 +0,0 @@ -FROM --platform=linux/amd64 mambaorg/micromamba:git-c160e88-jammy - -USER root -ENV DEBIAN_FRONTEND=noninteractive - -# Install OS dependencies -RUN apt-get --allow-releaseinfo-change update \ - && apt-get -y install --no-install-recommends \ - apt-utils \ - dialog 2>&1 \ - && apt-get install -y --no-install-recommends \ - git \ - gpg \ - wget \ - man-db \ - procps \ - tree \ - unzip \ - gcc \ - build-essential \ - lsb-release \ - curl \ - vim \ - exuberant-ctags \ - apt-transport-https \ - ca-certificates \ - gnupg \ - sudo \ - libgl1-mesa-glx \ - libxrender1 \ - rsync \ - libtiff-dev \ - && apt-get autoclean \ - && apt-get autoremove \ - && rm -rf /var/lib/apt/lists/* - -# Install rust toolchain -RUN curl https://sh.rustup.rs -sSf | sh -s -- -y -ENV PATH=/root/.cargo/bin:${PATH} - -# Install conda env -COPY env.yml /tmp/env.yml -RUN micromamba install -y -f /tmp/env.yml && \ - micromamba clean --all --yes && \ - rm /tmp/env.yml - -# Install gsutil without full gcloud sdk -RUN echo "deb [signed-by=/usr/share/keyrings/cloud.google.gpg] http://packages.cloud.google.com/apt cloud-sdk main" | \ - tee -a /etc/apt/sources.list.d/google-cloud-sdk.list \ - && curl https://packages.cloud.google.com/apt/doc/apt-key.gpg | \ - apt-key --keyring /usr/share/keyrings/cloud.google.gpg add - \ - && apt-get update -y \ - && apt-get install google-cloud-cli -y \ - && apt-get autoclean \ - && apt-get autoremove \ - && rm -rf /var/lib/apt/lists/* - -ENV BASH_ENV=/usr/local/bin/_activate_current_env.sh -ENV LD_LIBRARY_PATH=/opt/conda/lib - -COPY requirements.txt /tmp/requirements.txt -RUN --mount=type=secret,id=INDEX_URL \ - PIP_KEYRING_PROVIDER=subprocess python -m pip install \ - --extra-index-url "$(cat /run/secrets/INDEX_URL)" \ - --no-cache-dir -r /tmp/requirements.txt && \ - rm /tmp/requirements.txt - -ENTRYPOINT ["/usr/local/bin/_entrypoint.sh"] - -CMD ["/bin/bash"] diff --git a/dockerfiles/base/env.yml b/dockerfiles/base/env.yml deleted file mode 100644 index ea6a05e83..000000000 --- a/dockerfiles/base/env.yml +++ /dev/null @@ -1,18 +0,0 @@ -name: base -channels: - - conda-forge - - defaults - - bioconda -dependencies: - - python=3.12.* - - pyopenssl=23.2.0 - - requests=2.25.1 - - google-cloud-storage - - gcsfs - - reduce - - openstructure - - mmseqs2 - - foldseek - - plip=2.3.0 - - pip: - - keyrings.google-artifactregistry-auth==1.1.2 diff --git a/dockerfiles/base/requirements.txt b/dockerfiles/base/requirements.txt deleted file mode 100644 index 5d3759305..000000000 --- a/dockerfiles/base/requirements.txt +++ /dev/null @@ -1,185 +0,0 @@ -# -# This file is autogenerated by pip-compile with Python 3.9 -# by the following command: -# -# pip-compile --annotation-style=line --extra=test,pipeline,plots --output-file=/output/requirements.txt --strip-extras pyproject.toml -# -aiohappyeyeballs==2.4.0 # via aiohttp -aiohttp==3.10.5 # via gcsfs -aiosignal==1.3.1 # via aiohttp -annotated-types==0.7.0 # via pydantic -antlr4-python3-runtime==4.9.3 # via omegaconf -anyio==4.4.0 # via httpx, jupyter-server -argon2-cffi==23.1.0 # via jupyter-server -argon2-cffi-bindings==21.2.0 # via argon2-cffi -arrow==1.3.0 # via isoduration -asttokens==2.4.1 # via stack-data -async-lru==2.0.4 # via jupyterlab -async-timeout==4.0.3 # via aiohttp -attrs==24.2.0 # via aiohttp, jsonschema, pytest, referencing -babel==2.16.0 # via jupyterlab-server -beautifulsoup4==4.12.3 # via nbconvert -biotite==1.0.1 # via plinder (pyproject.toml) -bleach==6.1.0 # via nbconvert -build==0.9.0 # via plinder (pyproject.toml) -cachetools==5.5.0 # via google-auth, tox -certifi==2024.8.30 # via httpcore, httpx, requests -cffi==1.17.0 # via argon2-cffi-bindings -chardet==5.2.0 # via tox -charset-normalizer==3.3.2 # via requests -cloudpathlib==0.19.0 # via plinder (pyproject.toml) -colorama==0.4.6 # via tox -comm==0.2.2 # via ipykernel, ipywidgets -contourpy==1.3.0 # via matplotlib -coverage==7.6.1 # via pytest-cov -cycler==0.12.1 # via matplotlib -debugpy==1.8.5 # via ipykernel -decorator==5.1.1 # via gcsfs, ipython -defusedxml==0.7.1 # via nbconvert -distlib==0.3.8 # via virtualenv -duckdb==1.0.0 # via plinder (pyproject.toml) -eval-type-backport==0.2.0 # via plinder (pyproject.toml) -exceptiongroup==1.2.2 # via anyio, ipython, pytest -execnet==2.1.1 # via pytest-xdist -executing==2.1.0 # via stack-data -fastjsonschema==2.20.0 # via nbformat -filelock==3.15.4 # via tox, virtualenv -fonttools==4.53.1 # via matplotlib -fqdn==1.5.1 # via jsonschema -frozenlist==1.4.1 # via aiohttp, aiosignal -fsspec==2024.6.1 # via gcsfs -future==1.0.0 # via mmcif -gcsfs==2024.6.1 # via plinder (pyproject.toml) -gemmi==0.6.6 # via plinder (pyproject.toml) -google-api-core==2.19.2 # via google-cloud-core, google-cloud-storage -google-auth==2.34.0 # via gcsfs, google-api-core, google-auth-oauthlib, google-cloud-core, google-cloud-storage -google-auth-oauthlib==1.2.1 # via gcsfs -google-cloud-core==2.4.1 # via google-cloud-storage -google-cloud-storage==2.18.2 # via gcsfs, plinder (pyproject.toml) -google-crc32c==1.6.0 # via google-cloud-storage, google-resumable-media -google-resumable-media==2.7.2 # via google-cloud-storage -googleapis-common-protos==1.65.0 # via google-api-core -h11==0.14.0 # via httpcore -httpcore==1.0.5 # via httpx -httpx==0.27.2 # via jupyterlab -idna==3.8 # via anyio, httpx, jsonschema, requests, yarl -importlib-metadata==8.4.0 # via jupyter-client, jupyter-lsp, jupyterlab, jupyterlab-server, nbconvert -importlib-resources==6.4.4 # via matplotlib -iniconfig==2.0.0 # via pytest -ipykernel==6.29.5 # via jupyterlab -ipython==8.18.1 # via ipykernel, ipywidgets -ipython-genutils==0.2.0 # via ipywidgets -ipywidgets==7.8.4 # via mols2grid -isoduration==20.11.0 # via jsonschema -jedi==0.19.1 # via ipython -jinja2==3.1.4 # via jupyter-server, jupyterlab, jupyterlab-server, mols2grid, nbconvert -json5==0.9.25 # via jupyterlab-server -jsonpointer==3.0.0 # via jsonschema -jsonschema==4.23.0 # via jupyter-events, jupyterlab-server, nbformat -jsonschema-specifications==2023.12.1 # via jsonschema -jupyter-client==8.6.2 # via ipykernel, jupyter-server, nbclient -jupyter-core==5.7.2 # via ipykernel, jupyter-client, jupyter-server, jupyterlab, nbclient, nbconvert, nbformat -jupyter-events==0.10.0 # via jupyter-server -jupyter-lsp==2.2.5 # via jupyterlab -jupyter-server==2.14.2 # via jupyter-lsp, jupyterlab, jupyterlab-server, notebook, notebook-shim -jupyter-server-terminals==0.5.3 # via jupyter-server -jupyterlab==4.2.5 # via notebook -jupyterlab-pygments==0.3.0 # via nbconvert -jupyterlab-server==2.27.3 # via jupyterlab, notebook -jupyterlab-widgets==1.1.10 # via ipywidgets -kiwisolver==1.4.5 # via matplotlib -markupsafe==2.1.5 # via jinja2, nbconvert -matplotlib==3.9.2 # via matplotlib-venn, plinder (pyproject.toml), seaborn -matplotlib-inline==0.1.7 # via ipykernel, ipython -matplotlib-venn==1.1.1 # via plinder (pyproject.toml) -mistune==3.0.2 # via nbconvert -mmcif==0.89.0 # via plinder (pyproject.toml) -mols2grid==2.0.0 # via plinder (pyproject.toml) -msgpack==1.0.8 # via biotite, mmcif -multidict==6.0.5 # via aiohttp, yarl -nbclient==0.10.0 # via nbconvert -nbconvert==7.16.4 # via jupyter-server -nbformat==5.10.4 # via jupyter-server, nbclient, nbconvert, plinder (pyproject.toml) -nest-asyncio==1.6.0 # via ipykernel -networkx==3.2.1 # via biotite -notebook==7.2.2 # via widgetsnbextension -notebook-shim==0.2.4 # via jupyterlab, notebook -numpy==1.26.4 # via biotite, contourpy, matplotlib, matplotlib-venn, mols2grid, pandas, plinder (pyproject.toml), posebusters, pyarrow, rdkit, scipy, seaborn -oauthlib==3.2.2 # via requests-oauthlib -omegaconf==2.3.0 # via plinder (pyproject.toml) -overrides==7.7.0 # via jupyter-server -packaging==24.1 # via build, ipykernel, jupyter-server, jupyterlab, jupyterlab-server, matplotlib, nbconvert, plotly, pyproject-api, pytest, setuptools-scm, tox -pandas==2.2.2 # via mols2grid, plinder (pyproject.toml), posebusters, seaborn -pandocfilters==1.5.1 # via nbconvert -parso==0.8.4 # via jedi -pep517==0.13.1 # via build -pexpect==4.9.0 # via ipython -pillow==10.4.0 # via matplotlib, rdkit -platformdirs==4.2.2 # via jupyter-core, tox, virtualenv -plotly==5.24.0 # via plinder (pyproject.toml) -pluggy==1.5.0 # via pytest, tox -posebusters==0.3.1 # via plinder (pyproject.toml) -prometheus-client==0.20.0 # via jupyter-server -prompt-toolkit==3.0.47 # via ipython -proto-plus==1.24.0 # via google-api-core -protobuf==5.28.0 # via google-api-core, googleapis-common-protos, proto-plus -psutil==6.0.0 # via ipykernel -ptyprocess==0.7.0 # via pexpect, terminado -pure-eval==0.2.3 # via stack-data -pyarrow==17.0.0 # via plinder (pyproject.toml) -pyasn1==0.6.0 # via pyasn1-modules, rsa -pyasn1-modules==0.4.0 # via google-auth -pycparser==2.22 # via cffi -pydantic==2.8.2 # via plinder (pyproject.toml) -pydantic-core==2.20.1 # via pydantic -pygments==2.18.0 # via ipython, nbconvert -pyparsing==3.1.4 # via matplotlib -pyproject-api==1.7.1 # via tox -pytest==7.2.0 # via plinder (pyproject.toml), pytest-cov, pytest-xdist -pytest-cov==4.0.0 # via plinder (pyproject.toml) -pytest-xdist==3.6.1 # via plinder (pyproject.toml) -python-dateutil==2.9.0.post0 # via arrow, jupyter-client, matplotlib, pandas -python-json-logger==2.0.7 # via jupyter-events -pytz==2024.1 # via pandas -pyyaml==6.0.2 # via jupyter-events, omegaconf, posebusters -pyzmq==26.2.0 # via ipykernel, jupyter-client, jupyter-server -rdkit>=2023.9.5 # via plinder (pyproject.toml), posebusters -referencing==0.35.1 # via jsonschema, jsonschema-specifications, jupyter-events -requests==2.32.3 # via biotite, gcsfs, google-api-core, google-cloud-storage, jupyterlab-server, mmcif, requests-oauthlib -requests-oauthlib==2.0.0 # via google-auth-oauthlib -rfc3339-validator==0.1.4 # via jsonschema, jupyter-events -rfc3986-validator==0.1.1 # via jsonschema, jupyter-events -rpds-py==0.20.0 # via jsonschema, referencing -rsa==4.9 # via google-auth -scipy==1.13.1 # via matplotlib-venn, plinder (pyproject.toml) -seaborn==0.13.2 # via plinder (pyproject.toml) -send2trash==1.8.3 # via jupyter-server -setuptools-scm==7.0.5 # via plinder (pyproject.toml) -six==1.16.0 # via asttokens, bleach, mmcif, plinder (pyproject.toml), python-dateutil, rfc3339-validator -sniffio==1.3.1 # via anyio, httpx -soupsieve==2.6 # via beautifulsoup4 -stack-data==0.6.3 # via ipython -tenacity==9.0.0 # via plotly -terminado==0.18.1 # via jupyter-server, jupyter-server-terminals -tinycss2==1.3.0 # via nbconvert -tomli==2.0.1 # via build, coverage, jupyterlab, pep517, pyproject-api, pytest, setuptools-scm, tox -tornado==6.4.1 # via ipykernel, jupyter-client, jupyter-server, jupyterlab, notebook, terminado -tox==4.18.0 # via plinder (pyproject.toml) -tqdm==4.66.5 # via plinder (pyproject.toml) -traitlets==5.14.3 # via comm, ipykernel, ipython, ipywidgets, jupyter-client, jupyter-core, jupyter-events, jupyter-server, jupyterlab, matplotlib-inline, nbclient, nbconvert, nbformat -types-python-dateutil==2.9.0.20240821 # via arrow -typing-extensions==4.12.2 # via anyio, async-lru, cloudpathlib, ipython, plinder (pyproject.toml), pydantic, pydantic-core, setuptools-scm -tzdata==2024.1 # via pandas -uri-template==1.3.0 # via jsonschema -urllib3==2.2.2 # via requests -virtualenv==20.26.3 # via tox -wcwidth==0.2.13 # via prompt-toolkit -webcolors==24.8.0 # via jsonschema -webencodings==0.5.1 # via bleach, tinycss2 -websocket-client==1.8.0 # via jupyter-server -widgetsnbextension==3.6.9 # via ipywidgets -yarl==1.9.7 # via aiohttp -zipp==3.20.1 # via importlib-metadata, importlib-resources - -# The following packages are considered to be unsafe in a requirements file: -# setuptools diff --git a/dockerfiles/main/Dockerfile b/dockerfiles/main/Dockerfile deleted file mode 100644 index 0e1148050..000000000 --- a/dockerfiles/main/Dockerfile +++ /dev/null @@ -1,16 +0,0 @@ -ARG BASE_IMAGE -ARG BASE_TAG -FROM --platform=linux/amd64 ${BASE_IMAGE}:${BASE_TAG} -ARG MAMBA_DOCKERFILE_ACTIVATE=1 -ARG DEPENDENCY_BLOCKS=test - -WORKDIR /app -COPY requirements_data.txt requirements_data.txt -RUN python -m pip install -r requirements_data.txt -COPY src src -COPY pyproject.toml pyproject.toml -RUN --mount=source=.git,target=.git,type=bind \ - --mount=type=secret,id=INDEX_URL \ - PIP_KEYRING_PROVIDER=subprocess python -m pip install \ - --extra-index-url "$(cat /run/secrets/INDEX_URL)" \ - --no-cache-dir '.['"${DEPENDENCY_BLOCKS}"']' diff --git a/dockerfiles/test/Dockerfile b/dockerfiles/test/Dockerfile deleted file mode 100644 index 454518404..000000000 --- a/dockerfiles/test/Dockerfile +++ /dev/null @@ -1,8 +0,0 @@ -ARG BASE_IMAGE -ARG BASE_TAG -FROM --platform=linux/amd64 ${BASE_IMAGE}:${BASE_TAG} -ARG MAMBA_DOCKERFILE_ACTIVATE=1 -COPY src src -COPY pyproject.toml pyproject.toml -RUN --mount=source=.git,target=.git,type=bind \ - python -m pip install --no-cache-dir . diff --git a/docs/api/index.md b/docs/api/index.md index c0c636dc5..ebef36d4b 100644 --- a/docs/api/index.md +++ b/docs/api/index.md @@ -4,15 +4,8 @@ sd_hide_title: true # Python API -## API reference - -The ``plinder.core`` package provides utilities for interacting with the PLINDER dataset. - -It contains an additional ``plinder.core.scores`` sub-package for querying parquet collections. - :::{toctree} :maxdepth: 1 -:hidden: :glob: ./*/index diff --git a/docs/apidoc.py b/docs/apidoc.py index 55e68416c..08dcf469e 100644 --- a/docs/apidoc.py +++ b/docs/apidoc.py @@ -1,244 +1,135 @@ -# The code in this file is based on the file with the same name in the Biotite project -# licensed under BSD-3-clause license. +# The code in this file is based on the file with the same name in the Biotite +# project, licensed under the BSD-3-Clause license. -import enum +from __future__ import annotations + +import ast import shutil -import types from importlib import import_module from pathlib import Path from textwrap import dedent -from types import ModuleType -from typing import Any - -from sphinx.application import Sphinx - -_INDENT = " " * 4 -def generate_api_reference(package_name: str, output_dir: Path) -> None: - """ - Create the API reference for the given package and store it in the output directory. - - This creates `.rst` files containing `autodoc` directives. +def generate_api_reference( + package_name: str, + output_dir: Path, + *, + excluded_modules: set[str] | None = None, +) -> None: + """Create module reference pages for an installed PLINDER package. Parameters ---------- package_name : str - The name of the package to document. + Import name of the package to document. output_dir : Path - The directory to store the generated files in. - - Notes - ----- - Use `.rst` files are `apidoc`and `numpydoc` produce reStructuredText formatted text. + Directory in which the generated ``.rst`` files are written. + excluded_modules : set of str, optional + Module names, or package prefixes, that require optional dependencies. """ - package = import_module(package_name) - class_names = [] - function_names = [] - for attr_name in package.__all__: - if _is_public_class(package, attr_name): - class_names.append(attr_name) - elif _is_public_function(package, attr_name): - function_names.append(attr_name) - - # Remove existing rst files + modules = _discover_modules(package_name, excluded_modules or set()) + if output_dir.exists(): shutil.rmtree(output_dir) - # Create rst files - output_dir.mkdir(parents=True, exist_ok=True) - _create_package_page( - output_dir / "index.rst", package_name, class_names, function_names - ) - for class_name in class_names: - _create_class_page( - output_dir / f"{package_name}.{class_name}.rst", package_name, class_name - ) - for function_name in function_names: - _create_function_page( - output_dir / f"{package_name}.{function_name}.rst", - package_name, - function_name, - ) + output_dir.mkdir(parents=True) + _write_package_index(output_dir / "index.rst", package_name, modules) + for module_name, source_path in modules: + _write_module_page(output_dir / f"{module_name}.rst", module_name, source_path) -def _create_package_page( - output_path: Path, - package_name: str, - classes: list[str], - functions: list[str], -): - """ - Create the `.rst` file for the package overview. - Parameters - ---------- - output_path : Path - The path to the output file. - package_name : str - The name of the package as it would be imported. - classes, functions : list of str - The names of the classes and functions to be documented, that are attributes of - the package, respectively. - """ - attributes = classes + functions - # Enumerate classes and functions - summary_string = dedent( - """ +def clear_api_reference(output_dir: Path) -> None: + """Remove generated API directories while retaining hand-written pages.""" + if not output_dir.exists(): + return + for path in output_dir.iterdir(): + if path.is_dir(): + shutil.rmtree(path) - .. autosummary:: - :nosignatures: - :toctree: - """ +def _discover_modules( + package_name: str, + excluded_modules: set[str], +) -> list[tuple[str, Path]]: + """Return source modules below *package_name* in import-name order.""" + package = import_module(package_name) + package_root = Path(package.__file__).parent + modules: list[tuple[str, Path]] = [] + + for source_path in package_root.rglob("*.py"): + relative_path = source_path.relative_to(package_root) + if source_path.name == "__init__.py": + continue + suffix = relative_path.with_suffix("").parts + if any(part.startswith("_") for part in suffix): + continue + module_name = ".".join((package_name, *suffix)) + if not _is_excluded(module_name, excluded_modules): + modules.append((module_name, source_path)) + + return sorted(set(modules)) + + +def _is_excluded(module_name: str, excluded_modules: set[str]) -> bool: + return any( + module_name == excluded or module_name.startswith(f"{excluded}.") + for excluded in excluded_modules ) - summary_string += "\n".join([_INDENT + attr for attr in attributes]) - # Assemble page - file_content = ( - dedent( - f""" - ``{package_name}`` - {"=" * (len(package_name) + 4)} - .. currentmodule:: {package_name} - - .. automodule:: {package_name} - - .. currentmodule:: {package_name} - - """ +def _write_package_index( + output_path: Path, + package_name: str, + modules: list[tuple[str, Path]], +) -> None: + title = f"``{package_name}``\n" f'{"=" * (len(package_name) + 4)}\n' + if modules: + entries = "\n".join(f" {module_name}" for module_name, _ in modules) + output_path.write_text( + title + "\n.. toctree::\n" + " :maxdepth: 1\n\n" + f"{entries}\n" ) - + summary_string - ) - with open(output_path, "w") as f: - f.write(file_content) + else: + output_path.write_text(title) -def _create_class_page(output_path, package_name, class_name): - """ - Create the `.rst` file for the given class. - - Parameters - ---------- - output_path : Path - The path to the output file. - package_name : str - The name of the package as it would be imported. - class_name : str - The name of the class to document, that is part of the package. - """ - file_content = dedent( - f""" - :sd_hide_title: true - - ``{class_name}`` - {"=" * (len(class_name) + 4)} - .. autoclass:: {package_name}.{class_name} - :show-inheritance: - :members: - :member-order: bysource - :undoc-members: - :inherited-members: - """ +def _write_module_page( + output_path: Path, + module_name: str, + source_path: Path, +) -> None: + imported_names = _imported_names(source_path) + excluded_members = "" + if imported_names: + excluded_members = f" :exclude-members: {', '.join(imported_names)}\n" + output_path.write_text( + dedent( + f""" + :sd_hide_title: true + + ``{module_name}`` + {"=" * (len(module_name) + 4)} + + .. automodule:: {module_name} + :members: + :undoc-members: + :show-inheritance: + :member-order: bysource + """ + ).rstrip() + + "\n" + + excluded_members ) - with open(output_path, "w") as f: - f.write(file_content) - - -def _create_function_page(output_path, package_name, function_name): - """ - Create the `.rst` file for the given function. - - Parameters - ---------- - output_path : Path - The path to the output file. - package_name : str - The name of the package as it would be imported. - function_name : str - The name of the function to document, that is part of the package. - """ - file_content = dedent( - f""" - :sd_hide_title: true - - ``{function_name}`` - {"=" * (len(function_name) + 4)} - .. autofunction:: {package_name}.{function_name} - """ - ).strip() - with open(output_path, "w") as f: - f.write(file_content) - - -def _is_public_class(module: ModuleType, attr_name: str) -> bool: - """ - Check if the attribute is a public class. - """ - return _is_public(attr_name) and isinstance(getattr(module, attr_name), type) -def _is_public_function(module: ModuleType, attr_name: str) -> bool: - """ - Check if the attribute is a public function. - """ - return _is_public(attr_name) and callable(getattr(module, attr_name)) - - -def _is_public(attr_name: str) -> bool: - """ - Check if the attribute is public. - """ - return not attr_name.startswith("_") - - -def skip_nonrelevant( - app: Sphinx, what: str, name: str, obj: Any, skip: bool, options: dict -) -> bool: - """ - Skip all class members, that are not methods, enum values or inner - classes, since other attributes are already documented in the class - docstring. - - Furthermore, skip all class members, that are inherited from - non-PLINDER base classes. - - See - https://www.sphinx-doc.org/en/master/usage/extensions/autodoc.html#event-autodoc-skip-member - for more information. - """ - if skip: - return True - if not _is_relevant_type(obj): - return True - if obj.__module__ is None: - # Some built-in functions have '__module__' set to None - return True - package_name = obj.__module__.split(".")[0] - if package_name != "plinder": - return True - return False - - -def _is_relevant_type(obj: Any) -> bool: - """ - Check if the given object is an attribute that is worth documenting. - """ - if type(obj).__name__ == "method_descriptor": - # These are some special built-in Python methods - return False - return ( - ( - # Functions - type(obj) - in [types.FunctionType, types.BuiltinFunctionType, types.MethodType] - ) - | ( - # Enum instance - isinstance(obj, enum.Enum) - ) - | ( - # Inner class - isinstance(obj, type) - ) - ) +def _imported_names(source_path: Path) -> list[str]: + """Return names bound by top-level imports in a Python source file.""" + tree = ast.parse(source_path.read_text()) + names: set[str] = set() + for node in tree.body: + if isinstance(node, ast.Import): + names.update( + alias.asname or alias.name.split(".")[0] for alias in node.names + ) + elif isinstance(node, ast.ImportFrom): + names.update(alias.asname or alias.name for alias in node.names) + return sorted(name for name in names if not name.startswith("_")) diff --git a/docs/conf.py b/docs/conf.py index aec33ab7f..c425beb25 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -5,7 +5,9 @@ import plinder DOC_PATH = Path(__file__).parent -COLUMN_REFERENCE_PATH = DOC_PATH.parent / "src" / "plinder" / "data" / "column_descriptions" +COLUMN_REFERENCE_PATH = ( + DOC_PATH.parent / "src" / "plinder" / "data" / "column_descriptions" +) # Avoid verbose logs in rendered notebooks os.environ["PLINDER_LOG_LEVEL"] = "0" @@ -17,9 +19,26 @@ import tablegen import viewcode -# Pregeneration of files -for package in ["plinder.core", "plinder.core.scores", "plinder.core.loader"]: - apidoc.generate_api_reference(package, DOC_PATH / "api" / package.split(".")[-1]) +# Modules that require dependencies outside the standard ``pip install plinder``. +API_EXCLUDED_MODULES = { + "plinder.core.loader", + "plinder.data.annotations.aggregate_annotations", + "plinder.data.annotations.get_ligand_validation", + "plinder.data.annotations.ligand_utils", + "plinder.data.annotations.protein_utils", + "plinder.data.clusters", + "plinder.data.get_system_annotations", + "plinder.data.pipeline", +} + +# Generate one reference page per module included in the standard installation. +apidoc.clear_api_reference(DOC_PATH / "api") +for package in ["plinder.core", "plinder.data", "plinder.eval"]: + apidoc.generate_api_reference( + package, + DOC_PATH / "api" / package.split(".")[-1], + excluded_modules=API_EXCLUDED_MODULES, + ) tablegen.generate_table(COLUMN_REFERENCE_PATH, DOC_PATH / "table.html") #### Source code link ### @@ -70,6 +89,11 @@ linkcode_resolve = viewcode.linkcode_resolve templates_path = ["templates"] +exclude_patterns = [ + "_build", + # Deferred until the loader API is revisited in a focused PR. + "examples/5_dataset_and_loader.ipynb", +] source_suffix = { ".rst": "restructuredtext", ".ipynb": "myst-nb", @@ -125,6 +149,7 @@ } html_sidebars = { # No primary sidebar for these pages + "tutorial/**": [], "dataset": [], "evaluation": [], "citation": [], @@ -136,10 +161,3 @@ "doc_path": "doc", } html_scaled_image_link = False - - -#### App setup #### - - -def setup(app): - app.connect("autodoc-skip-member", apidoc.skip_nonrelevant) diff --git a/docs/contribution/development.md b/docs/contribution/development.md index e879ec724..826400c0c 100644 --- a/docs/contribution/development.md +++ b/docs/contribution/development.md @@ -16,67 +16,64 @@ $ git clone https://github.com/plinder-org/plinder.git ### Creating the Conda environment -The `plinder` subpackages beside `plinder.core` require dependencies that are not -installable via `pip`. -The most convenient way to install the aforementioned extra dependencies is a _Conda_ -environment. +The data generation pipeline (`plinder.data`) and evaluation require a few tools +that are only available via _Conda_ (mmseqs2, foldseek, OpenStructure). If you have not _Conda_ installed yet, we recommend its installation via [miniforge](https://github.com/conda-forge/miniforge). -Afterwards the environment can be created from the `environment.yml` in the local -repository clone. - -:::{note} -Currently only a Linux environment is fully supported, although the base -environment also installs to MacOS. -`plinder.data` uses a number of dependencies which are not simply pip-installable. -Several dependencies which are referenced by a GitHub link directly, make -a pip-installable package problematic. -This includes Linux pytorch, which will not work in MacOS. -These additional dependencies can be installed by running: ```console -$ pip install -r requirements_data.txt +$ mamba env create -f environment.yml +$ mamba activate plinder ``` -`plinder.eval` also relies on `openstructure` for metrics -calculations. For Windows and MacOS users, please see the relevant -[_Docker_](#docker-target) resources. -::: +### Installing `plinder` + +All Python dependencies are declared in `pyproject.toml`. +With [uv](https://docs.astral.sh/uv/), install `plinder` in editable mode with the +complete `dev` dependency group (all extras used in CI, including CPU-only pytorch +on Linux and the git-only pipeline packages) into the active Conda environment: ```console -$ mamba env create -f environment.yml -$ mamba activate plinder +$ UV_PROJECT_ENVIRONMENT="$CONDA_PREFIX" uv sync --inexact ``` -### Installing `plinder` +CI runs the same command. Without the Conda environment, a plain `uv sync` +installs into `.venv`; tests that need the Conda-only tools will then fail. -Now `plinder` can be installed into the created environment: +With pip, the base install covers data generation and the core library: ```console $ pip install -e ".[dev]" ``` -### Enabling Pre-commit hooks +### Evaluation scoring (optional) -Please install pre-commit hooks, that will run the same code quality checks as the CI: +`plinder.eval` runs the [OpenStructure](https://openstructure.org/) command-line +actions for ligand and protein-interface evaluation. OpenStructure 2.12.0 or +newer is installed from Bioconda by the repository's `environment.yml`; it is +not a PyPI dependency. Install the optional evaluation dependencies with: ```console -$ pre-commit install +$ pip install -e ".[eval]" ``` -(docker-target)= -### Alternative: Using a Docker container +:::{note} +The `eval` extra installs PoseBusters. OpenStructure is Conda-only and +is installed by `mamba env create -f environment.yml` above. +Data generation (`plinder.data`) does **not** require OpenStructure and +works with numpy 2. + +The full data pipeline also needs the git-only packages in the `dev` +dependency group, which only `uv sync` installs. +::: -We also publish the `plinder` project as a -[docker container](https://github.com/plinder-org/plinder/pkgs/container/plinder) -as alternative to the _Conda_-based installation, to ensure the highest level of -compatibility with non-Linux platforms. -See the relevant docker resources here for more details: +### Enabling Pre-commit hooks -- `docker-compose.yml`: defines a `base` image, the `plinder` "app" and a `test` - container -- `dockerfiles/base/`: contains the files for the `base` image -- `dockerfiles/main/`: contains the files for the `plinder` "app" image +Please install pre-commit hooks, that will run the same code quality checks as the CI: + +```console +$ pre-commit install +``` ## Testing and linting diff --git a/docs/contribution/documentation.md b/docs/contribution/documentation.md index a44a03024..d6673f388 100644 --- a/docs/contribution/documentation.md +++ b/docs/contribution/documentation.md @@ -2,8 +2,8 @@ The *PLINDER* documentation resides in the `docs` directory. The documents are written in *Markdown* files rendered with [*Sphinx*](https://www.sphinx-doc.org) and [*MyST*](https://myst-parser.readthedocs.io). -The [Python API Tutorial](/tutorial/api) uses a [*Jupyter*](https://jupyter.org/) -notebook rendered with [*MyST-NB*](https://myst-nb.readthedocs.io) +The examples use [*Jupyter*](https://jupyter.org/) notebooks rendered with +[*MyST-NB*](https://myst-nb.readthedocs.io). ## Building diff --git a/docs/contribution/index.md b/docs/contribution/index.md index b4b0f62ad..a4a38b6d0 100644 --- a/docs/contribution/index.md +++ b/docs/contribution/index.md @@ -5,23 +5,20 @@ SIB Swiss Institute of Bioinformatics, Proxima (formerly VantAI), NVIDIA, MIT CS and will be regularly updated. We highly welcome contributions! -This guide gives an introduction about how to maintain and improve `plinder` as -developer +This guide introduces how to maintain and improve `plinder` as a developer. -# Code organization +## Code organization -This code is split into 4 sub-packages +The code is split into three subpackages: - `plinder.core`: Provides core data structures for interacting with and loading the dataset. - Parts of it are exposed as the [public API](/api/index). - `plinder.data`: Contains core code for generating the PLINDER dataset. -- `plinder.eval`: Offers evaluation harness for the dataset that takes as an input - predicted and ground truth structures in a pre-determined folder structure an - returns a leaderboard-ready set of entries. - Parts of it are user-faced via [CLI scripts](/evaluation). -- `plinder.methods`: Implements methods in the leaderboard that leverage - PLINDER primitives for training and running. +- `plinder.eval`: Provides an evaluation harness that compares predicted and + ground-truth structures and produces leaderboard-ready results. + +The modules included in a standard installation are listed in the +[Python API reference](/api/index). :::{toctree} :maxdepth: 1 diff --git a/docs/contribution/pipeline.md b/docs/contribution/pipeline.md index af0e3e30c..f456f802c 100644 --- a/docs/contribution/pipeline.md +++ b/docs/contribution/pipeline.md @@ -1,9 +1,9 @@ # Pipeline -We outline conceptually the steps of the end-to-end pipeline in the following sections. -We briefly describe some of the abstractions that are used to orchestrate the entire -pipeline, but they are to be considered an implementation detail because they rely -on our choice of orchestration framework for job execution. +The data pipeline runs as Slurm jobs using the scripts in +[`scripts/slurm`](https://github.com/plinder-org/plinder/tree/main/scripts/slurm). +The Slurm runbook describes job submission, array sizing, dependencies, and +final release assembly. The following sections describe the individual stages. ![workflow](workflow.png) @@ -21,21 +21,120 @@ end-to-end pipeline through task wrappers in `plinder.data.pipeline.tasks`. - `ingest/{two_char_code}/{full_pdb_id}/{full_pdb_id}-enrich.cif.gz` - `reports/{two_char_code}/{pdb_id}/{pdb_id}_validation.xml.gz` -- `tasks.download_alternative_datasets`: download all the alternative datasets used to enrich `plinder` +- `tasks.download_alternative_datasets`: download the approved datasets used to enrich `plinder` - This is a task that is called once but reaches out to numerous external REST APIs - - This could be threaded and arguably the alphafold sync could be its own task - Side effects include writing the following files: - - `dbs/alphafold/AF-{uniprod_id}-F1-model_v4.cif` - `dbs/cofactors/cofactors.json` - `dbs/components/components.parquet` - - `dbs/ecod/ecod.parquet` - - `dbs/kinase/kinase_information.parquet` - - `dbs/kinase/kinase_ligand_ccd_codes.parquet` - - `dbs/kinase/kinase_uniprotac.parquet` - - `dbs/kinase/kinase_structures.parquet` - - `dbs/panther/panther_{i}.parquet` + - `dbs/affinity/measurements.parquet` + - `dbs/affinity/candidates.parquet` - `dbs/seqres/pdb_seqres.txt.gz` +## Planning weekly updates + +Compare a release with a local PDB snapshot before changing its files: + +```bash +python -m plinder.data.pipeline.updates /path/to/release /path/to/update-plan \ + --nextgen-root /scicore/data/managed/PDB_NEXTGEN/latest/pdb_nextgen \ + --obsolete /scicore/data/managed/PDB/latest/data/status/obsolete.dat \ + --threads 8 +``` + +On sciCORE, run this command in a Slurm job. The output directory must be new +and outside the existing release. The command writes `entries.tsv` and +`entries.parquet` with added, revised, obsolete, unchanged, or blocked entries, +plus `plan.json` describing the downstream work. A ready plan also contains +PDB-ID lists for entry processing, removals, and score replacement. + +Revisions are compared with `index/entry_sources.parquet`. The first run reads +the current CIFs; subsequent runs can use +`--previous-snapshot /path/to/earlier-plan/snapshot.parquet` to reuse revision +reads when the holdings timestamps match. This inventory is a read cache, not +a record of applied updates. Use `--pdb-manifest` with a newline-delimited list +of PDB IDs for a small trial. + +Only `obsolete.dat` authorizes a removal. Missing sources, conflicting current +and obsolete records, and revisions older than the release block the plan; +blocked plans contain reports but no executable PDB-ID lists. Successor IDs +are recorded separately because a replacement can have different chains and +ligands. + +Apply a ready plan to a new release workspace with the original release's +pipeline configuration: + +```bash +python -m plinder.data.pipeline.update_release /path/to/update-plan /path/to/update-workspace \ + --validation-root /scicore/data/managed/PDB/latest/validation_reports \ + --config /path/to/original-ingest-config.yaml \ + --scratch-dir /path/to/scratch \ + --threads 8 --memory-limit 32GB +``` + +This updates entry tables and ligand archives, protein search databases and +clusters, similarities in both directions, ligand chemistry, representative +covers, and the final release tables. Alignment and score work follows the +search databases enabled in the original configuration; linked apo chains are +updated when `apo` is enabled. Unchanged files are hard linked on the same +filesystem and copied otherwise. The existing release stays unchanged. Each +completed stage is recorded in `weekly_update.json`; rerunning the same command +resumes after the last completed stage. A completed update has `status: +complete` in both `weekly_update.json` and `index/collation.json`. + +The lower-level commands below are useful when inspecting individual stages. +Prepare only the changed entry tables with: + +```bash +python -m plinder.data.pipeline.update_entries /path/to/update-plan /path/to/update-workspace \ + --validation-root /scicore/data/managed/PDB/latest/validation_reports \ + --config /path/to/original-ingest-config.yaml \ + --threads 4 --memory-limit 8GB +``` + +This processes added and revised entries, removes obsolete entries from the +seven entry tables, and retains unaffected rows from the existing release. +The updated tables are under `update-workspace/index/`; new per-entry data and +ligand SDFs are under `update-workspace/.incoming/`. The existing release stays +unchanged. Rerun the same command to resume failed entry processing or reuse +completed tables. Use a new workspace if the plan, source release, or annotation +settings change. Entry processing uses the sequential batch runner; `--threads` +controls table processing. + +Update the canonical ligand archives after preparing the entry tables: + +```bash +python -m plinder.data.pipeline.update_archives /path/to/update-workspace \ + --threads 4 --memory-limit 8GB +``` + +This replaces poses for revised entries, adds new poses, and removes obsolete +entries. Only affected shards are rewritten. Unchanged shards use hard links +on the same filesystem and copies otherwise; treat release files as immutable +and replace them rather than editing them in place. The complete archive set +is checked against the updated annotation table before installation. The same +command can be rerun after a failure. + +Prepare the scoring-input tables from the updated index: + +```bash +python -m plinder.data.pipeline.score prepare-scoring-inputs /path/to/update-workspace \ + --threads 4 --memory-limit 8GB +``` + +This builds ligand-pocket representatives, pocket residue mappings, interface +representatives, their membership tables, and the alignment chain lookup. It +reads the updated entry tables without loading coordinates or running searches. +Completed tables are reused when their inputs are unchanged; `--force` rebuilds +them. An optional `--scratch-dir` sets the location of temporary files. + +These lower-level commands leave the workspace marked +`requires_downstream_repair`; finish it with the all-stage command above. Search +changes cover both query and target directions. A small reverse search identifies +existing queries that hit changed targets, and those queries are rerun against +the complete current database so hit limits remain correct. Independent changes +to validation reports, NextGen enrichment, CCD data, or annotation settings need +a separate refresh; the planner compares PDB coordinate revisions. + ## Database creation Once the raw data is downloaded, we need to create the `foldseek` and `mmseqs` @@ -55,143 +154,167 @@ is already heavily distributed and it would add complexity to the DAG. - `tasks.make_entries`: creates the `raw_entries` data - This is a distributed task that is called in parallel for chunks of PDB IDs - It uses the `cif.gz` and `xml.gz` data in `Entry.from_cif_file` - - It additionally uses the following alternative datasets: - - `ECOD` - - `Panther` - - `Kinase` + - It additionally uses the following approved annotation datasets: - `Cofactors` - `Components` + - `BindingDB` - Side effects include writing the following files: - - `raw_entries/{two_char_code}/{pdb_id}.json` - - `raw_entries/{two_char_code}/{system_id}/**` - -## Structure quality checks - -After raw annotation generation, we run a series of quality checks -on the generated data and do some consolidation and organization -of the generated data. - -- `tasks.structure_qc`: runs the structure quality checks - - This is a distributed task that is called in parallel for chunks of two character codes - - It reads in the JSON files in `raw_entries` + - `raw_entries/{two_char_code}/{pdb_id}.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/interfaces.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/entry_metadata.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/entry_biounit_chains.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/entry_chains.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/entry_source.parquet` + - `raw_entries/{two_char_code}/{pdb_id}/ligand_files/{asym_id}.sdf` + +- `tasks.collate_entries`: validates and joins the per-entry files + - The annotation table contains one row per retained ligand + - Entry, chain, biological-assembly membership, interface, and source data are + written to separate tables instead of being repeated on every ligand row + - `query_table()` joins these tables when columns from more than one table are requested - Side effects include writing the following files: - - `qc/index/{two_char_code}.parquet` - consolidated annotations - - `qc/logs/{two_char_code}_qc_fails.csv` - list of entries that failed QC - - `entries/{two_char_code}.zip` - zipped JSON entries + - `index/annotation_table.parquet` + - `index/interface_annotation_table.parquet` + - `index/entry_metadata.parquet` + - `index/entry_chains.parquet` + - `index/entry_biounit_chains.parquet` + - `index/entry_sources.parquet` -## Structure archives +## Canonical ligand archives -The amount of structural data generated in `make_entries` is large and consolidated -separately in its own task. +Canonical asymmetric-unit ligand SDFs are consolidated separately. -- `tasks.make_system_archives`: creates the structure archives +- `tasks.make_canonical_ligand_archives`: creates the ligand archives - This is a distributed task that is called in parallel for chunks of two character codes - - It consolidates the structure files into zip archives in the same layout as for `entries` - - The inner structure of each structure zip is grouped by system ID + - It stores one canonical asymmetric-unit SDF per PDB ligand asym ID - Side effects include writing the following files: - - `archives/{two_char_code}.zip` - zipped structure files + - `ligand_archives/{two_char_code}.parquet` + +- `tasks.finalize_ligand_archives`: validates that every populated entry shard has + an archive before publishing the archive manifest ## Ligand Similarity Once the `plinder` systems have been generated by `make_entries`, we can enumerate the small molecule ligands in the dataset. -- `tasks.make_ligands`: creates the `ligands` data - - This is a distributed task that is called in parallel for chunks of PDB IDs - - It filters out ligands that are acceptable for use in ligand similarity - - It uses the JSON files from `raw_entries` - - Side effects include writing the following files: - - `ligands/{chunk_hash}.parquet` -- `tasks.compute_ligand_fingerprints`: computes the ligand fingerprints +- `tasks.compute_ligand_fingerprints`: computes fixed ECFP4 fingerprints (Morgan radius 2, 1024 bits, no chirality) and records that definition in Parquet metadata - This is a task that is called once - - It uses the `ligands` data + - It uses unique canonical SMILES from the annotation table - Side effects include writing the following files: - - `fingerprints/ligands_per_inchikey.parquet` - - `fingerprints/ligands_per_inchikey_ecfp4.npy` - - `fingerprints/ligands_per_system.parquet` + - `fingerprints/ligands_per_smiles.parquet` - `tasks.make_ligand_scores`: creates the `ligand_scores` data - This is a distributed task that is called in parallel for chunks of ligand IDs - - It uses the `fingerprints` data + - It uses RDKit `BulkTanimotoSimilarity` on the unique canonical-SMILES fingerprints and retains every edge above the configured minimum - Side effects include writing the following files: - `ligand_scores/{fragment}.parquet` +- `tasks.annotate_ligand_similarity`: writes chemical identifiers and cofactor-like + annotations to `fingerprints/ligand_similarity_annotations.parquet` + - It checks that the ligand-score shards contain every expected fingerprint query ## Sub-databases Once the `plinder` systems have been generated, we are able to split the `foldseek` -and `mmseqs` databases into sub-databases containing `holo` and `apo` systems. We additionally use the alphafold linked_structures -to create the `pred` sub-database. +and `mmseqs` databases into sub-databases containing `holo` and `apo` chains. - `tasks.make_sub_dbs`: creates the `holo` and `apo` sub-databases - This is a task that is called once - It uses the `foldseek` and `mmseqs` databases + - Holo contains protein chains used by a ligand receptor or protein interface + - Apo contains deposited protein-chain candidates for ligand and interface + apo selection - Side effects include writing the following files: - `dbs/subdbs/holo_foldseek/**` - `dbs/subdbs/apo_foldseek/**` - - `dbs/subdbs/pred_foldseek/**` - `dbs/subdbs/holo_mmseqs/**` - `dbs/subdbs/apo_mmseqs/**` - - `dbs/subdbs/pred_mmseqs/**` ## Protein similarity -With the `holo` and `apo` sub-databases created, we can run -protein similarity scoring for all `plinder` systems. +With the `holo` and `apo` sub-databases created, we can run the searches used to +calculate pocket, interface, ligand 3D, and linked-apo scores. +Whole-protein identity, coverage, and lDDT scores are calculated from complete-chain +MMseqs and Foldseek alignments, whereas pocket and interface scores apply those +alignments only to the annotated residue sets and ligand 3D scores compare the +canonical ligand structures. - `tasks.run_batch_searches`: runs the `foldseek` and `mmseqs` searches for large batches - This is a distributed task that is called in parallel for large chunks of PDB IDs - - It uses the JSON files from `raw_entries` and the `holo` and `apo` sub-databases + - It uses the release index and the `holo` and `apo` sub-databases - Side effects include writing the following files: - `foldseek` and `mmseqs` search results -- `tasks.make_batch_scores`: creates the protein similarity scores - - This is a distributed task that is called in parallel for smaller chunks of PDB IDs - - It uses the JSON files from `raw_entries` and the `foldseek` and `mmseqs` search results +- `tasks.map_batch_alignments`: maps search coordinates to release chain and residue identifiers + +- `tasks.collate_alignments`: creates the distributable mapped-search dataset + - This is a distributed task over deterministic PDB two-character shards + - It combines and sorts the per-query Foldseek and MMseqs results - Side effects include writing the following files: - - `scores/search_db=holo/*` - - `scores/search_db=apo/*` - - `scores/search_db=pred/*` + - `alignments/search_db={holo,apo}/alignment_type={foldseek,mmseqs}/shard={two_char_code}.parquet` -## MMP and MMS +- `tasks.make_interface_scores`: creates whole-interface similarity scores -- `tasks.make_mmp_index`: creates the `mmp` dataset - - This is a task that is called once - - It additionally consolidates the `index` dataset created in `structure_qc` into a single parquet file - - Side effects include writing the following files: - - `mmp/plinder_mmp_series.parquet` - - `mmp/plinder_mms.csv.gz` +- `tasks.make_batch_scores`: creates ligand-level pocket and interaction scores + - Holo shards omit whole-protein metrics because those values belong to chains, + not individual ligands + - Apo shards retain the whole-protein metrics used for linked-apo selection -## Clustering +- `tasks.make_ligand_3d_scores`: computes ligand shape and color scores for pairs + with positive pocket coverage -Once the protein similarity scores are generated, we run -component and community clustering. +- `tasks.finalize_scores`: validates and publishes the score shards -- `tasks.make_components_and_communities`: creates the `components` and `communities` clusters for given metrics at given thresholds - - This is a distributed task that is called in parallel for individual tuples of metric and threshold - - It uses the protein similarity scores and the annotation index - - Side effects include writing the following files: - - `clusters/**` +- `tasks.make_linked_apo_structures`: ranks matching deposited apo chains for + each holo ligand system and each side of a protein interface + - It prefers candidates with fewer nearby ligands before using structure quality + and similarity + - Side effects include writing the following file: + - `index/linked_apo_structures.parquet` + - `index/interface_apo_structures.parquet` -## Splits +## MMP -Armed with the clusters from the previous step, we can now split the `plinder` systems into `train`, `test` and `val`. +- `tasks.make_ligand_mmp_pairs`: creates the matched molecular pair table + - It uses the unique canonical SMILES and writes shared cores and transformations + - Side effects include writing the following file: + - `index/ligand_mmp_pairs.parquet` -## Leakage +## Clustering -With splits in hand, we perform an exhaustive evaluation of the generated splits -to quantify the quality of the splits through leakage metrics. +Once the ligand, interface, and chemical similarity scores are generated, we +select representative covers. + +- `tasks.make_component_reductions`: creates resumable, sharded connectivity + work units used by the set-cover stages + - Components are an internal optimization and are not published as cluster columns +- `tasks.make_set_covers`: selects representatives using regular greedy set cover + for reciprocal Tanimoto similarity +- `tasks.make_directed_set_covers`: selects representatives using greedy directed + set cover for pocket, interaction, ligand 3D, and interface scores + - At each step it selects the candidate covering the most uncovered nodes + - Covers above 50 first use the requested threshold, then use 50-percent edges + for regions left uncovered before assigning singletons +- `tasks.summarize_clusters`: validates node coverage, labels, and output completeness + +- `tasks.finalize_index`: merges cover labels into the ligand and interface indexes + - Long-form assignments, representative IDs, and assignment scores remain in + `ligand_sampling/` and `interface_sampling/` + - The release does not publish community or component cluster columns # Technical details ## Schemas -The `scores` protein similarity dataset is a collection of +The `scores` similarity dataset is a collection of parquet files with the following schema: - >>> from plinder.data.schemas import PROTEIN_SIMILARITY_SCHEMA + >>> from plinder.core.utils.schemas import PROTEIN_SIMILARITY_SCHEMA >>> PROTEIN_SIMILARITY_SCHEMA query_system: string + query_ligand_id: string target_system: string + target_ligand_id: string protein_mapping: string mapping: string protein_mapper: dictionary @@ -199,45 +322,60 @@ parquet files with the following schema: metric: dictionary similarity: int8 -The `ligand_scores` ligand similarity dataset is a collection of +The `ligand_scores` dataset is a collection of parquet files with the following schema: - >>> from plinder.data.schemas import TANIMOTO_SCORE_SCHEMA + >>> from plinder.core.utils.schemas import TANIMOTO_SCORE_SCHEMA >>> TANIMOTO_SCORE_SCHEMA query_ligand_id: int32 target_ligand_id: int32 - tanimoto_similarity_max: int8 - -The `clusters` clustering dataset is a collection of -parquet files with the following schema: - - >>> from plinder.data.schemas import CLUSTER_DATASET_SCHEMA - >>> CLUSTER_DATASET_SCHEMA - metric: string - directed: bool - threshold: int8 - system_id: string - component: string + tanimoto_similarity_ecfp4_1024: float -The `splits` split datasets are independent -parquet files with the following schema: +The `linked_apo_structures` table has the following schema: - >>> from plinder.data.schemas import SPLIT_DATASET_SCHEMA - >>> SPLIT_DATASET_SCHEMA - system_id: string - split: string - cluster: string - cluster_for_val_split: string - -The `linked_structures` datasets are independent -parquet files with the following schema: - - >>> from plinder.data.schemas import STRUCTURE_LINK_SCHEMA + >>> from plinder.core.utils.schemas import STRUCTURE_LINK_SCHEMA >>> STRUCTURE_LINK_SCHEMA - query_system: string - target_system: string - protein_qcov_weighted_sum: float - protein_fident_weighted_sum: float - pocket_fident: float - target_id: string - sort_score: float + reference_system_id: string + linked_structure_id: string + source_entry_id: string + source_chain_asym_id: string + source_chain_auth_id: string + source_biounit_id: string + source_chain_instance: string + source_num_contacting_ions: int16 + source_num_contacting_artifacts: int16 + source_num_contacting_other_ligands: int16 + source_resolution: float + rank: int16 + num_ligand_pockets: int16 + min_pocket_fident: int8 + mean_pocket_fident: float + min_protein_fident_weighted_sum: int8 + min_protein_fident_qcov_weighted_sum: int8 + min_protein_lddt_weighted_sum: int8 + +The `interface_apo_structures` table has one ranked list for each interface +side: + + >>> from plinder.core.utils.schemas import INTERFACE_APO_LINK_SCHEMA + >>> INTERFACE_APO_LINK_SCHEMA + reference_system_id: string + reference_side: int8 + reference_chain_instance: string + reference_chain_asym_id: string + linked_structure_id: string + source_entry_id: string + source_chain_asym_id: string + source_chain_auth_id: string + source_biounit_id: string + source_chain_instance: string + source_num_contacting_proteins: int16 + source_num_contacting_ions: int16 + source_num_contacting_artifacts: int16 + source_num_contacting_other_ligands: int16 + source_resolution: float + rank: int16 + mmseqs_fident: float + mmseqs_query_coverage: float + mmseqs_target_coverage: float + foldseek_lddt: float diff --git a/docs/contribution/release.md b/docs/contribution/release.md index b059375cf..37065b21e 100644 --- a/docs/contribution/release.md +++ b/docs/contribution/release.md @@ -19,6 +19,4 @@ The CI workflow will use the **most recent** match in the commit history to make Each new version release automatically triggers the following platforms: - A new *PyPI* release is created. -- A new *Docker* image is pushed to the - [registry](https://github.com/plinder-org/plinder/pkgs/container/plinder). - This documentation website is updated. diff --git a/docs/dataset.md b/docs/dataset.md index b0af6e2da..d38441e44 100644 --- a/docs/dataset.md +++ b/docs/dataset.md @@ -4,568 +4,343 @@ sd_hide_title: true # Dataset -## Dataset reference - -### Directory structure - -```bash -2024-06/ -|-- v2 - |-- index # Consolidated tabular annotations - | |-- annotation_table.parquet - | |-- annotation_table_nonredundant.parquet - |-- systems # Structure files for all systems (split by `two_char_code` and zipped) - | |-- {two_char_code}.zip - |-- clusters # Pre-calculated cluster labels derived from the protein similarity dataset - | |-- cluster=communities - | |-- ... - | |-- cluster=components - | |-- ... - |-- splits # Split files and the configs used to generate them (if available) - | |-- split.parquet - | |-- split.yaml - |-- linked_structures # Apo and predicted structures linked to their holo systems - | |-- {two_char_code}.zip - |-- links # Apo and predicted structures similarity to their holo structures - | |-- apo_links.parquet - | |-- pred_links.parquet - | --------------------------------------------------------------------------------- - miscellaneous data below --------------------------------------------------------------------------------- - | - |-- dbs # TSVs containing the raw files and IDs in the foldseek and mmseqs sub-databases - | |-- subdbs - | |-- apo.csv - | |-- holo.csv - | |-- pred.csv - |-- entries # Raw annotations prior to consolidation (split by `two_char_code` and zipped) - | |-- {two_char_code}.zip - |-- fingerprints # Index mapping files for the ligand similarity dataset - | |-- ligands_per_inchikey.parquet - | |-- ligands_per_inchikey_ecfp4.npy - | |-- ligands_per_system.parquet - |-- ligand_scores # Ligand similarity parquet dataset - | |-- {hashid}.parquet - |-- ligands # Ligand data expanded from entries for computing similarity - | |-- {hashid}.parquet - |-- mmp # Ligand matched molecular pairs (MMP) and series (MMS) data - | |-- plinder_mmp_series.parquet - | |-- plinder_mms.csv.gz - |-- scores # Protein similarity parquet dataset - | |-- search_db=apo - | |-- apo.parquet - | |-- search_db=holo - | |-- {chunck_id}.parquet - | |-- search_db=pred - | |-- pred.parquet -``` - -We will describe the content of the `index`, `systems`, `clusters`, `splits`, `links` and `linked_structures` directories in detail below, the rest are described in the [miscellaneous section](#miscellaneous-target). - -(annotation-table-target)= +PLINDER, the **Protein & Ligand INteraction Dataset and Evaluation Resource**, +extracts protein-ligand systems and protein-protein interfaces from the PDB. -### Annotation tables (`index/`) +## Release layout -Tables that lists all systems along with their annotations. +PLINDER releases are identified by the month of their PDB snapshot +(`YYYY-MM`; the current release is `2026-09`) and served from +`https://cameo3d.org/plinder/PLINDER-/`. The file layout is: -- `annotation_table.parquet`: Lists all systems and their annotations. -- `annotation_table_nonredundant.parquet`: Subset of systems without redundant systems. - -:::{include} table.html +:::{note} +Historical releases remain available at `gs://plinder/2024-04/v0`, +`gs://plinder/2024-04/v1`, and `gs://plinder/2024-06/v2`. Their layout and APIs +differ from the current release. ::: -`Mandatory`: The column has a non-empty, non-NaN value in for all PLINDER systems. -`Example`: An example non-empty, non-NaN value for the given column in a PLINDER system. - -### Systems (`systems/`) - -This directory contains all the systems used in the dataset. The systems are grouped into zipped subdirectories by using two penultimate characters of PDB code (`two_char_code`). The purpose of this grouping is to make loading and querying speed palatable. - -Each unzipped subdirectory, contains folders named by `system_id` that contain the structure files. - -```bash -|-- {two_char_code} - |-- {system_id} - |-- chain_mapping.json # Mapping between the chains in the receptor and the chains in the system - |-- ligand_files # Mapping between the ligand in the receptor and the ligands in the system - |-- receptor.cif # Receptor mmcif file - |-- receptor.pdb # Receptor pdb file - |-- sequences.fasta # Receptor sequence fasta - |-- system.cif # System mmcif file - |-- water_mapping.json # Receptor binding site water map json file +```text +PLINDER-/ +โ”œโ”€โ”€ index/ +โ”‚ โ”œโ”€โ”€ annotation_table.parquet +โ”‚ โ”œโ”€โ”€ system_validation.parquet +โ”‚ โ”œโ”€โ”€ entry_chains.parquet +โ”‚ โ”œโ”€โ”€ entry_biounit_chains.parquet +โ”‚ โ”œโ”€โ”€ entry_metadata.parquet +โ”‚ โ”œโ”€โ”€ entry_sources.parquet +โ”‚ โ”œโ”€โ”€ interface_annotation_table.parquet +โ”‚ โ”œโ”€โ”€ alignment_chain_lookup.parquet +โ”‚ โ”œโ”€โ”€ linked_apo_structures.parquet +โ”‚ โ”œโ”€โ”€ interface_apo_structures.parquet +โ”‚ โ”œโ”€โ”€ ligand_pocket_membership.parquet +โ”‚ โ”œโ”€โ”€ ligand_pocket_residues.parquet +โ”‚ โ”œโ”€โ”€ ligand_pocket_representatives.parquet +โ”‚ โ”œโ”€โ”€ ligand_clusters.parquet +โ”‚ โ”œโ”€โ”€ ligand_affinity.parquet +โ”‚ โ”œโ”€โ”€ bindingdb_measurements.parquet +โ”‚ โ”œโ”€โ”€ ligand_mmp_pairs.parquet +โ”‚ โ”œโ”€โ”€ interface_half_representatives.parquet +โ”‚ โ”œโ”€โ”€ interface_membership.parquet +โ”‚ โ”œโ”€โ”€ interface_representatives.parquet +โ”‚ โ””โ”€โ”€ interface_clusters.parquet +โ”œโ”€โ”€ protein_clusters/ +โ”‚ โ”œโ”€โ”€ sequence.parquet +โ”‚ โ””โ”€โ”€ structure.parquet +โ”œโ”€โ”€ ligand_archives/ +โ”‚ โ””โ”€โ”€ {two_char_code}.parquet +โ”œโ”€โ”€ alignment_cigars/ +โ”‚ โ””โ”€โ”€ search_db={holo,apo,interface_apo}/ +โ”‚ โ””โ”€โ”€ alignment_type={foldseek,mmseqs}/ +โ”‚ โ””โ”€โ”€ shard={two_char_code}.parquet +โ”œโ”€โ”€ ligand_scores/ +โ”‚ โ””โ”€โ”€ retained.parquet +โ”œโ”€โ”€ ligand_sampling/ +โ”‚ โ”œโ”€โ”€ set_cover/metric={metric}/threshold={threshold}.parquet +โ”‚ โ””โ”€โ”€ directed_set_cover/metric={metric}/threshold={threshold}.parquet +โ”œโ”€โ”€ interface_sampling/ +โ”‚ โ””โ”€โ”€ directed_set_cover/metric={interface_qcov,interface_side_qcov}/threshold={threshold}.parquet +โ”œโ”€โ”€ search_databases/ +โ”‚ โ”œโ”€โ”€ holo_foldseek/ +โ”‚ โ”œโ”€โ”€ holo_mmseqs/ +โ”‚ โ”œโ”€โ”€ monomer_foldseek/ +โ”‚ โ””โ”€โ”€ monomer_mmseqs/ +โ””โ”€โ”€ exports/ + โ”œโ”€โ”€ ligand_similarity_scores.parquet + โ”œโ”€โ”€ interface_similarity_scores.parquet + โ”œโ”€โ”€ interface_half_similarity_scores.parquet + โ”œโ”€โ”€ protein_similarity_scores/ + โ”‚ โ””โ”€โ”€ alignment_type={foldseek,mmseqs}/ + โ”‚ โ””โ”€โ”€ shard={two_char_code}.parquet + โ””โ”€โ”€ monomer_similarity_scores/ + โ””โ”€โ”€ alignment_type={foldseek,mmseqs}/ + โ””โ”€โ”€ monomer_{holo,monomer}_{batch}.parquet ``` -### Clusters (`clusters/`) - -This directory contains pre-calculated cluster labels derived from the protein and pocket similarity dataset. -The nested structure is as follows: - -```bash -|-- cluster=communities - |-- directed=False - |-- metric={metric} - |-- threshold={threshold}.parquet -|-- cluster=components - |-- directed=False - |-- metric={metric} - |-- threshold={threshold}.parquet - |-- directed=True - |-- metric={metric} - |-- threshold={threshold}.parquet -``` +`plinder_download` downloads the index and representative-cover tables by +default. It asks before downloading ligand archives, alignments, score files, +complete similarity tables, and search databases; `--yes` downloads every +group. APIs fetch missing optional files when they need them unless offline +mode is enabled. Source PDB mmCIFs are separate: they are fetched per PDB entry +during reconstruction and are not part of the bulk download. -- `cluster`: the cluster algorithm used - - `communities`: clusters derived from community detection algorithm - - `components`: clusters derived from disconnected component of similarity graph -- `directed`: type of graph used for cluster input - - `False`: undirected - - `True`: directed -- `metric`: the similarity metrics used for generating the clusters - - `pli_qcov`: Protein-ligand interaction similarity between aligned ligand-binding region (pocket) residues of two systems. - - `pli_unique_qcov`: Protein-ligand interaction similarity between aligned pocket residues of two systems, taking only unique interaction type into consideration. - - `pocket_fident`: Pocket region sequence identity of the ligand-binding (pocket) region of a system to a (possibly non-pocket) region of another system. - - `pocket_fident_qcov`: Sequence identity between ligand binding region (pocket) of two systems. - - `pocket_lddt`: Structural similarity between ligand-binding region (pocket) of a system to any region (possibly non-pocket) of another system. - - `pocket_lddt_qcov`: Structural similarity between ligand-binding region (pocket) two systems. - - `pocket_qcov`: Query coverage between ligand-binding region of two systems. - - `protein_fident_max`: Local sequence identity between components of two systems, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_fident_qcov_max`: Global protein sequence identity between components of two systems multiplied by query system coverage, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_fident_qcov_weighted_max`: Global protein sequence identity between components of two systems, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_fident_qcov_weighted_sum`: Global protein sequence identity between components of two systems, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_fident_weighted_max`: Local sequence identity between components of two systems, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_fident_weighted_sum`: Local sequence identity between components of two systems, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_lddt_max`: Local structural similarity between chains of two systems, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_lddt_qcov_max`: Global protein structural similarity multiplied by query system coverage, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_lddt_qcov_weighted_max`: Global protein structural similarity multiplied by query system coverage, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_lddt_qcov_weighted_sum`: Global protein structural similarity multiplied by query system coverage, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_lddt_weighted_max`: Local structural similarity between chains of two systems, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_lddt_weighted_sum`: Local structural similarity between chains of two systems, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_qcov_weighted_sum`: Global protein query coverage, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_seqsim_max`: Global protein sequence similarity between components of two systems, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_seqsim_qcov_max`: Global protein sequence similarity between components of two systems multiplied by query system coverage, aggregated by max score across all pairs of protein chains or ligand chains. - - `protein_seqsim_qcov_weighted_max`: Global protein sequence similarity between components of two systems multiplied by query system coverage, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_seqsim_qcov_weighted_sum`: Global protein sequence similarity between components of two systems multiplied by query system coverage, aggregated by length-weighted sum of scores across mapped protein or ligand chains. - - `protein_seqsim_weighted_max`: Global protein sequence similarity between components of two systems, aggregated by length-weighted max score across all pairs of protein chains or ligand chains. - - `protein_seqsim_weighted_sum`: Global protein sequence similarity between components of two systems, aggregated by length-weighted sum of scores across mapped protein or ligand chains. -- `threshold`: similarity threshold in percent. - - ... - - `50` - - `70` - - `95` - - `100` - -### Splits (`splits/`) - -This directory contains split files and the configs used to generate them. - -- `split.parquet`: listing the split category for each system -- `split.yaml`: the config used to generate the split - -:::{list-table} `split.parquet` -:widths: 10 5 30 -:header-rows: 1 - -- - Name - - Type - - Description -- - system_id - - str - - The PLINDER system ID -- - split - - str - - Split category: either `train` (training set), `test` (test set),`val` (training set) or `removed` (removed for de-leaking purposes) -- - cluster - - str - - Cluster label used in sampling test set -- - cluster_for_val_split - - str - - Cluster label used in sampling validation set. -- - uniqueness - - str - - system label used to remove redundant systems from the split -- - system_pass_validation_criteria - - bool - - does as system pass the crystal quality for test? -- - system_pass_statistics_criteria - - bool - - does a system fit the statistics criteria for test? -- - system_proper_num_ligand_chains - - int - - number of ligand entries in a system that are not classified as ion or artifact (i.e "proper" ligands) -- - system_proper_pocket_num_residues - - int - - total number of pocket residues that are within 6 ร… distance to a "proper" ligand(s) in a system -- - system_proper_num_interactions - - int - - total number of PLI interactions to a "proper" ligand(s) in a system -- - system_proper_ligand_max_molecular_weight - - float - - maximum molecular weight of the "proper" ligand(s) in a system -- - system_has_binding_affinity - - bool - - does the system have a ligand with an annotated binding affinity? -- - system_has_apo_or_pred - - bool - - does the system have either `apo` or `pred` structure linked? -::: - -The content of `split.yaml` is described below: - -```bash -split: - graph_configs: # Similarity graph configuration - - metric: pli_unique_qcov # Metric used to generate the base graph from which all partitioning is done. - threshold: 30 # Threshold used to generate the base graph from which all partitioning is done. - depth: 1 # Depth at which the neighbors are defined. - - metric: protein_seqsim_weighted_sum # Same as above - threshold: 30 # Same as above - depth: 1 # Same as above - mms_unique_quality_count: 3 # How many unique congeneric IDs passing quality to consider as MMS - ligand_cluster_metric: Tanimoto_similarity_max # which metric to use for ligand clusters (these are added to test from removed if they are different from train/val and corresponding leaked systems are removed from train/val) - ligand_cluster_threshold: 50 # Which threshold to use for ligand clusters - - ligand_cluster_cluster: components # Which cluster to use for ligand clusters - test_cluster_cluster: communities # What kind of cluster to use for sampling test - test_cluster_metric: pli_unique_qcov # Metric to use for sampling representatives from each test cluster - test_cluster_threshold: 50 # Threshold to use for sampling representatives from each test cluster - test_cluster_directed: false # Directed to use for sampling representatives from each test cluster - num_test_representatives: 2 # Max number of representatives from each test cluster - num_per_entry_pdb_id_and_unique_ccd_codes: 1 # Max number of systems to choose per entry pdb id and unique ccd codes - min_test_cluster_size: 5 # Test should not be singletons - min_test_leakage_count: 30 # Test should not be too unique - max_test_leakage_count: 1000 # Test should not be in too big communities or cause too many train cases to be removed - max_removed_fraction: 0.2 # Maximum fraction of systems that can be removed due to test set selection - num_test: 1000 # test set size - val_cluster_cluster: components # What kind of cluster to use for sampling val - val_cluster_metric: pocket_qcov # Metric to use for splitting train and val - val_cluster_threshold: 50 # Threshold to use for splitting train and val - val_cluster_directed: false # Directed to use for splitting train and val - num_val_representatives: 3 # Max number of representatives from each val cluster - min_val_cluster_size: 30 # Val should not be singletons - num_val: 1000 # Val set size - min_max_pli: # Test/val should not have too few or too many interactions - - 3 - - 50 - min_max_pocket: # Test/val should not have too few or too many pocket residues - - 5 - - 100 - min_max_ligand: # Test/val should not have too small or too large ligands - - 200 - - 800 - test_additional_criteria: # Priority columns to use for scoring systems with a weight attached to each column - - - system_pass_validation_criteria # Indicator of whether a system is passing validation criteria - - == - - 'True' - - - system_pass_statistics_criteria # Indicator of whether a system is passing statistic criteria - - == - - 'True' - - - biounit_num_ligands # Number of ligands in the biounit. - - <= - - 20 - priority_columns: - system_ligand_has_cofactor: -40.0 - leakage_count: -1.0 -``` +(annotation-table-target)= +(annotation-tables-index)= + +## Release tables + +The following are all registered release tables available through +`query_table()`. The main tables of interest are `annotation`, which has one +row per ligand, and `interface_annotations`, which has one row per +protein-protein interface. The remaining tables separate entry, +chain, validation, cluster, and representative data so clients only load it +when needed. `query_table()` can request columns across related tables in a +single query and selects the required relationships from those columns. + +- `annotation`: ligand annotations and reconstructable system IDs; +- `system_validation`: ligand and pocket validation summaries for each + system; +- `entry_chains`: one polymer chain in a PDB entry; +- `entry_biounit_chains`: one chain instance in a biological assembly; +- `entry_metadata`: experimental and entry-validation metadata; +- `entry_sources`: the source mmCIF revision used for the release; +- `interface_annotations`: one protein-chain interface; +- `alignment_chain_lookup`: protein-chain search identifiers and + residue mappings; +- `linked_apo_structures`: ranked apo chains linked to holo ligands; +- `interface_apo_structures`: ranked apo chains linked to each side of a + protein interface; +- `ligand_pocket_membership`: ligand-to-pocket-representative + assignments; +- `ligand_pocket_representatives`: the receptor chains, pocket + residues, and protein-ligand interactions for each selected representative; +- `ligand_clusters`: ligand cover labels, representative + indicators, and coverage statistics; +- `ligand_affinity`: sequence-checked pKi or pKd and the endpoint for each + ligand; ambiguous values are empty; +- `bindingdb_measurements`: individual Ki and Kd records, including target + sequences and inequality signs; +- `ligand_mmp_pairs`: matched molecular pairs over unique ligand SMILES; +- `interface_membership`: interface-to-representative assignments; +- `interface_representatives`: representative full interfaces; +- `interface_half_representatives`: representative interface sides; +- `interface_clusters`: protein-interface cover labels. + +The checked-in column reference below is generated from these release tables. + +BindingDB's PDB/ligand cross-references can include similar, rather than exact, +targets. `ligand_affinity` therefore requires a matching receptor sequence and +one uncensored Ki or Kd endpoint before reporting a value. The individual +records remain available in `bindingdb_measurements`. +The table keeps BindingDB's curation source and DOIs so records imported from +ChEMBL can be identified. BindingDB describes different reuse terms for its +own curation and ChEMBL imports in its +[data-availability statement](https://www.bindingdb.org/rwd/bind/gkae1075.pdf). -### Linked structures (`linked_structures/`) - -This directory contains the linked apo and predicted structures for PLINDER systems. These structures are intended to be used for augmenting the PLINDER dataset, eg. for flexible docking or pocket prediction purposes. -The files are grouped into zipped subdirectories by using `two_char_code` of the system. -Each unzipped subdirectory contains `pred` and `apo` subfolders that in turn contain folders named by `system_id`. -Inside each `apo/{system_id}` and `pred/{system_id}` folder is another directory containing a superposed system: `{source_id}_{chain_id}/superposed.cif`, where `{source_id}` and `{chain_id}` for apo systems is `pdb_id` with a source chain identifier, and for predicted structures, `{source_id}` is `uniprot_id` used in AF2DB with a chain identifier set to `A`. - -### Linked systems (`links/`) - -This directory contains parquet files linking PLINDER systems to their apo and predicted structures in `linked_structures/`. - -:::{list-table} `{apo|pred}_links.parquet` -:widths: 10 5 30 -:header-rows: 1 - -- - Name - - Type - - Description -- - reference_system_id - - str - - The PLINDER system ID -- - id - - str - - The PDB or AF2DB (for `apo` and `pred`, respectively) `{source_id}_{chain_id}` tag -- - pocket_fident - - float - - sequence identity for pocket residues -- - pocket_lddt - - float - - Local Distance Difference Test (lDDT) score for the pocket residue alpha carbons as returned by Foldseek. -- - protein_fident_qcov_weighted_sum - - float - - Sum of fident \* qcov for all templates, weighted by the number of residues in the template -- - protein_fident_weighted_sum - - float - - Sum of fident for all templates, weighted by the number of residues in the template -- - protein_lddt_weighted_sum - - float - - Sum of lDDT for all residues, weighted by the number of residues in the template -- - target_id - - str - - apo or pred stucture `{source_id}` tag -- - sort_score - - float - - Score used to sort linked structures. This is resolution for apos and plddt for preds. -- - receptor_file - - str - - intermediate aligned linked receptor file path -- - ligand_files - - str - - intermediate file path for ligands used in calculations -- - num_reference_ligands - - int - - number of ligands in reference structure -- - num_model_ligands - - int - - number of ligands in model structure -- - num_reference_proteins - - int - - number of protein chains in reference structure -- - num_model_proteins - - int - - number of protein chains in model structure -- - fraction_reference_ligands_mapped - - float - - Fraction of reference ligands that were successfully mapped to model ligands -- - fraction_model_ligands_mapped - - float - - Fraction of model ligands that were successfully mapped to reference ligands -- - lddt_pli_ave - - float - - Average lDDT score for protein-ligand interactions -- - lddt_pli_wave - - float - - Weighted average lDDT score for protein-ligand interactions -- - bisy_rmsd_ave - - float - - Average binding-site superposed symmetry-corrected RMSD between reference and model ligands -- - bisy_rmsd_wave - - float - - Weighted average binding-site superposed symmetry-corrected RMSD between reference and model ligands -- - lddt_lp_ave - - float - - Average lDDT score for ligand poses -- - lddt_lp_wave - - float - - Weighted average lDDT score for ligand poses -- - posebusters_mol_pred_loaded - - bool - - PoseBusters metric: boolean indicator of whether the predicted ligand could be loaded -- - posebusters_mol_cond_loaded - - bool - - PoseBusters metric: boolean indicator of whether the conditional ligand could be loaded -- - posebusters_sanitization - - bool - - PoseBusters metric: boolean indicator of whether the ligand could be sanitized -- - posebusters_all_atoms_connected - - bool - - PoseBusters metric: boolean indicator of whether all atoms in the ligand are connected -- - posebusters_bond_lengths - - bool - - PoseBusters metric: boolean indicator of whether all bond lengths in the ligand are within 4 standard deviations of the mean -- - posebusters_bond_angles - - bool - - PoseBusters metric: boolean indicator of whether all bond angles in the ligand are within 4 standard deviations of the mean -- - posebusters_internal_steric_clash - - bool - - PoseBusters metric: boolean indicator of whether there are no internal steric clashes in the ligand -- - posebusters_aromatic_ring_flatness - - bool - - PoseBusters metric: boolean indicator of whether all aromatic rings in the ligand are flat -- - posebusters_double_bond_flatness - - bool - - PoseBusters metric: boolean indicator of whether all double bonds in the ligand are flat -- - posebusters_internal_energy - - bool - - PoseBusters metric: boolean indicator of whether the internal energy of the ligand is below 0 kcal/mol -- - posebusters_protein-ligand_maximum_distance - - bool - - PoseBusters metric: boolean indicator of whether the maximum distance between the ligand and the protein is less than 5 Angstrom -- - posebusters_minimum_distance_to_protein - - bool - - PoseBusters metric: boolean indicator of whether the minimum distance between the ligand and the protein is greater than 1.5 Angstrom -- - posebusters_minimum_distance_to_organic_cofactors - - float - - PoseBusters metric: Minimum distance between the ligand and any organic cofactor -- - posebusters_minimum_distance_to_inorganic_cofactors - - bool - - PoseBusters metric: Minimum distance between the ligand and any inorganic cofactor -- - posebusters_minimum_distance_to_waters - - float - - PoseBusters metric: Minimum distance between the ligand and any water molecule -- - posebusters_volume_overlap_with_protein - - float - - PoseBusters metric: Fraction of ligand volume that overlaps with the protein -- - posebusters_volume_overlap_with_organic_cofactors - - bool - - PoseBusters metric: boolean indicator of whether the share of ligand volume that intersects with the organic cofactor is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -- - posebusters_volume_overlap_with_inorganic_cofactors - - bool - - PoseBusters metric: boolean indicator of whether the share of ligand volume that intersects with the inorganic cofactor is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -- - posebusters_volume_overlap_with_waters - - bool - - PoseBusters metric: boolean indicator of whether the share of ligand volume that intersects with the linked system waters is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -- - fraction_reference_proteins_mapped - - float - - Fraction of reference protein chains with corresponding model chains -- - fraction_model_proteins_mapped - - float - - Fraction of model protein chains mapped to corresponding reference chains -- - lddt - - float - - Global lDDT score calculated over all atoms in the structure -- - bb_lddt - - float - - Global lDDT score calculated over backbone atoms (N, CA, C, O) in the structure -- - per_chain_lddt_ave - - float - - Average per-chain lDDT score calculated over all atoms -- - per_chain_bb_lddt_ave - - float - - Average per-chain lDDT score calculated over backbone atoms (N, CA, C, O) +:::{include} table.html ::: -(miscellaneous-target)= - -### Miscellaneous - -Here we briefly describe subdirectories and their files that are not part of the main dataset but are used in the dataset processing pipeline. -These files should be considered intermediate products and are not intended to be used directly, only for development purposes. - -#### Database processed files (`dbs/`) - -This directory contains the intermediate files of PDB structures that were successfully processed and scored by Foldseek and MMseqs2 pipeline. -It is used in splitting to make sure that only successfully computed systems are used for splitting. - -```bash -|-- subdbs -| |-- apo.csv -| |-- holo.csv -| |-- pred.csv -``` - -Each file is a CSV with a single column: `pdb_id`. - -#### Raw annotations (`entries/`) - -This directory contains intermediate raw annotation files prior to consolidation. The files are grouped into zipped subdirectories by using `two_char_code`. -Each subdirectory, contains `{pdb_id}.json` files with raw annotations for every system found in given `pdb_id`. - -#### Small molecule fingerprints (`fingerprints/`) - -Tables that contains all the ligand fingerprints used in calculating ligand similarity stored in `ligand_scores`. - -- `ligands_per_inchikey_ecfp4.npy`: `numpy` array of all-vs-all ECFP4 similarity. -- `ligands_per_system.parquet`: table linking PLINDER systems to their ligands, including ligand ID, SMILES, InChIKey, etc. -- `ligands_per_inchikey.parquet`: subset of `ligands_per_system.parquet` with reduced number of columns. - -#### Small molecule data (`ligands/`) - -Ligand data expanded from entries for computing similarity, saved in distributed files `{hashid}.parquet`. - -Eg. - -``` - pdb_id system_id ligand_rdkit_canonical_smiles ligand_ccd_code ligand_id inchikeys -0 7o00 7o00__1__1.A_1.B__1.D CC(=O)N[C@H]1CO[C@H](CO)[C@@H](OC2O[C@H](CO)[C... HSR-HSR 7o00__1__1.A_1.B__1.D__1.D JHPFQHGUNGJQIZ-BQBDUENHSA-N -1 7o00 7o00__1__1.A_1.B__1.E CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O HSR 7o00__1__1.A_1.B__1.E__1.E OVRNDRQMDRJTHS-FMDGEEDCSA-N -2 7o04 7o04__1__1.A__1.G CNCc1cc([N+](=O)[O-])ccc1Cl 4AV 7o04__1__1.A__1.G__1.G YRTNCUPHKWUHMQ-UHFFFAOYSA-N -3 7o08 7o08__1__1.A__1.C CC1(C)CCN(Cc2ccc(NCC3(O)CCN(c4cc(NCc5ccccc5)nc... UXE 7o08__1__1.A__1.C__1.C GTLDMCHZRAFXCB-UHFFFAOYSA-N -4 7o09 7o09__1__1.A__1.C CC1(C)CCN(Cc2ccc(N3CCOC4(CCN(c5cc(NCc6ccccc6)n... UXK 7o09__1__1.A__1.C__1.C RJEWLHZZXYDBNT-UHFFFAOYSA-N -``` - -#### Small molecule similarity scores (`ligand_scores/`) - -Tables that contains all the ligand similarity scores used in calculating the similarity between two ligands, saved in distributed files `{hashid}.parquet`. - -Eg. - -``` - query_ligand_id target_ligand_id tanimoto_similarity_max -0 35300 6943 100 -1 35300 35300 100 -2 35300 13911 94 -3 35300 44243 90 -4 35300 24003 90 -``` - -#### Small molecule matched molecular pairs (`mmp/`) - -Files that contains all the ligand matched molecular pairs (MMP) and matched molecular series (MMS). - -- `plinder_mmp_series.parquet`: matched molecular series (MMS) linked to PLINDER systems, -- `plinder_mms.csv.gz`: compressed [mmpdb](https://github.com/rdkit/mmpdb) index file containing the matched molecular pairs (MMP) of all ligands in PLINDER annotation table. - -#### Protein similarity dataset (`scores/`) - -Tables that contains all the protein or pocket similarity scores used in calculating the similarity between two systems. - -```bash -|-- search_db=apo -| |-- apo.parquet -|-- search_db=holo -| |-- {chunck_id}.parquet -|-- search_db=pred -| |-- pred.parquet -``` - -All the parquet files have the save columns in the header. -E.g - -``` - query_system target_system protein_mapping protein_mapper ... source metric mapping search_db -1070886 1b5d__1__1.A_1.B__1.D 1b49_A 1.A:0.A foldseek ... mmseqs protein_qcov_weighted_max 1.A:0.A apo -1070887 1b5d__1__1.A_1.B__1.D 1b49_A 1.A:0.A foldseek ... mmseqs protein_qcov_max 1.A:0.A apo -1070888 1b5d__1__1.A_1.B__1.D 1b49_A 1.A:0.A foldseek ... both protein_fident_weighted_max 1.A:0.A apo -1070889 1b5d__1__1.A_1.B__1.D 1b49_A 1.A:0.A foldseek ... both protein_fident_max 1.A:0.A apo -1070890 1b5d__1__1.A_1.B__1.D 1b49_A 1.A:0.A foldseek ... mmseqs protein_fident_qcov_weighted_max 1.A:0.A apo -... ... ... ... ... ... ... ... ... ... -213471528 7eek__1__1.A__1.I 1uor_A 1.A:0.A foldseek ... foldseek protein_lddt_qcov_weighted_max 1.A:0.A apo -213471529 7eek__1__1.A__1.I 1uor_A 1.A:0.A foldseek ... foldseek protein_lddt_qcov_max 1.A:0.A apo -213471536 7eek__1__1.A__1.I 1uor_A 1.A:0.A foldseek ... foldseek pocket_lddt None apo -213471540 7eek__1__1.A__1.I 6zl1_A 1.A:0.A foldseek ... foldseek pocket_lddt None apo -213471541 7eek__1__1.A__1.I 6zl1_B 1.A:0.B foldseek ... foldseek pocket_lddt None apo -``` - -:::{list-table} `apo.parquet` columns -:widths: 10 5 30 -:header-rows: 1 - -- - Name - - Type - - Description -- - query_system - - str - - The PLINDER system ID of query system -- - target_system - - str - - The PLINDER system ID of target system -- - protein_mapping - - str - - Chain mapping between query system and target system -- - protein_mapper - - str - - Alignment method used for mapping. -- - similarity - - int - - Similarity metric of interest -- - source - - str - - Source of similarity metric. It could either be `foldseek`, `mmseqs` or `both` -- - metric - - str - - Similarity metric of interest -- - mapping - - str - - Local region mapping between query system and target system -- - search_db - - str - - Search database type. Could be `apo`, `holo` or `pred` -::: +### Table relationships + +The tables can be read directly with any Parquet reader. The identifiers used +to combine them are: + +- `entry_pdb_id` for entry metadata and source revisions; +- the pair (`entry_pdb_id`, `chain_asym_id`) between `entry_biounit_chains` + and `entry_chains`; +- `system_id` for ligand systems, system validation, protein interfaces, and + interface clusters; +- `ligand_id` for ligand annotations, pocket-representative membership, and + ligand clusters; +- `representative_ligand_id` and `representative_system_id` for the compact + representative tables. + +All registered relationships point from a table to rows that are unique on the +join columns. Adding entry metadata, system validation, or representative +membership therefore does not multiply the rows of the starting table. See +{doc}`/examples/2_query_filter_index` for examples that select the required +tables automatically. + +(protein-interface-reference)= + +## Protein interfaces + +`interface_annotations` has one row for an unordered pair of +protein-chain instances in a biological assembly. Its `system_id` has the form +`____--`. +Assembly-chain IDs such as `1.A` and `2.A` distinguish repeated copies of the +same asymmetric-unit chain. + +The table records both chain-instance IDs, resolved residue numbers and indices +for each side, the number of contacting residue pairs, and PRODIGY-cryst +features. Full deposited sequences and source taxonomies are in the chain and +entry tables. + +`interface_representatives` stores the full-interface representatives, +while `interface_half_representatives` stores individual interface +sides. The latter is useful when one wants diverse protein surfaces without +requiring both sides of the same complex. `interface_clusters` provides +cover columns for `query_table()`, while detailed assignments are under +`interface_sampling/`. + +(structure-asset-reference)= + +## Structures and reconstruction + +PLINDER stores one asymmetric-unit SDF for each ligand chain in +`ligand_archives/{two_char_code}.parquet`. Assembly copies are not stored because +they have the same conformation under a rigid-body transform. The archive stores +the SDF together with the PDB entry ID and asymmetric-unit ligand ID. + +`PlinderSystem.reconstruct()` rebuilds selected system structures from the +deposited PDB mmCIF, the ligand rows, and `entry_biounit_chains.parquet`. +Accessing `PlinderSystem.system_cif` or `PlinderSystem.receptor_cif` performs +reconstruction when the complete system or ligand-free receptor mmCIF is not +already cached. Reconstruction options can include additional chains from the +same PDB entry. + +`PlinderInterface.reconstruct()` similarly rebuilds a protein-protein interface, +and `PlinderInterface.interface_cif` returns its standard mmCIF path. The source +revision recorded in `entry_sources.parquet` is fetched from the +[wwPDB versioned archive](https://www.wwpdb.org/ftp/pdb-versioned-ftp-site) and +cached separately from the bulk release. Source PDB mmCIFs are therefore not +included by `plinder_download`; `download_pdb_mmcifs()` can prefetch selected +source revisions for offline reconstruction. + +The reconstructed mmCIFs contain the atom, sequence, component, assembly, and +bond information needed to read them as self-contained PDBx/mmCIF files. +Asymmetric ligand SDFs preserve the curated bond orders. Assembly-coordinate +SDFs use the same chemistry with the recorded rigid-body transforms applied. + +### Linked apo chains + +`linked_apo_structures` associates a holo ligand system with ranked +deposited apo protein chains. A candidate must pass the configured pocket and +whole-chain similarity requirements for every proper ligand pocket in the holo +system. Candidates from the same PDB entry are excluded. + +Ranking prefers chains with no nearby ligand-like components, then ion-only, +artifact, and other-ligand contacts. Resolution and similarity break later +ties. The release stores the assembly chain instance that was scored; +`PlinderSystem.reconstruct_linked_apo()` rebuilds its coordinates from the +recorded source entry and assembly membership. + +`interface_apo_structures` applies the same idea to each side of a +protein-protein interface. Here an apo candidate is a highly similar protein +chain in a biological assembly where that chain contacts no other protein. +MMseqs alignments must cover at least 80% of both chains. The table retains +sequence identity, both coverage values, Foldseek lDDT when available, and the +exact assembly-chain instance selected for reconstruction. + +(similarity-score-reference)= + +## Similarity scores + +### Protein alignments + +`exports/protein_similarity_scores/` contains the Foldseek and MMseqs +chain-pair scores, including query and target coverage, sequence identity, +sequence similarity, and Foldseek lDDT. Percentage values are stored as +integers from 0 to 100. +`exports/monomer_similarity_scores/` adds query chains outside ligand pockets +and protein interfaces. Pass `include_monomers=True` to +`query_protein_similarity()` to read both sets of chain pairs. + +For a custom structure or FASTA search, `search()` returns +`result.chain_similarity_scores`, a Parquet file of direct chain-level hits +with the same score fields. FASTA results retain the original sequence IDs. +By default, chain hits also include protein chains outside ligand pockets +and protein interfaces. Pocket and interface scores use their own targets. + +The optional `alignment_cigars/` files contain full-chain CIGARs, alignment +starts, and bit-packed residue identity flags. Holo chain-pair statistics are +read from `exports/protein_similarity_scores/`. +Pocket, protein-ligand interaction, and protein-interface residue mappings +are recovered from these CIGARs and `alignment_chain_lookup` when needed. + +`plinder.core.scores.query_chain_overlap()` reports the overlapping and total +residue counts for either ligand pockets or protein interfaces on a requested +pair of chains. It also reports the overlap fractions and the number of +identical residues for each available alignment backend. + +`plinder.core.scores.map_chain_alignment()` reads one chain pair and +expands its CIGARs into residue positions. MMseqs rows use one-based SEQRES +positions, while Foldseek rows use zero-based indices over the resolved +coordinate residues. Gap rows can be retained or omitted. + +### Ligand similarities + +`exports/ligand_similarity_scores.parquet` stores the complete directed +ligand-pair table derived from the corresponding protein alignments and ligand +comparisons. Each row contains `pocket_qcov`, `pocket_fident_qcov`, `pli_qcov`, +and `sucos_shape`. Swapping query and target can change the values. Symmetric +Tanimoto similarities calculated from 1,024-bit Morgan fingerprints with +radius 2 (ECFP4) over unique canonical SMILES remain in `ligand_scores/`, which +is used to build the reciprocal chemical covers. + +The Tanimoto rows contain `query_ligand_id`, `target_ligand_id`, and +`tanimoto_similarity_ecfp4_1024`; both ID columns refer to `ligand_smiles_id` +values in `annotation`. + +### Protein-interface similarities + +`exports/interface_similarity_scores.parquet` contains the complete directed +interface table with `iface1_qcov`, `iface2_qcov`, and their combined +`similarity` value. Swapping query and target can change the coverage. +`exports/interface_half_similarity_scores.parquet` contains directed coverage +scores of at least 30 between individual interface sides, identified by IDs ending +in `::side=1` or `::side=2`. Use `query_interface_similarity()` or +`query_half_interface_similarity()` to filter these tables from Python. + +(representative-cover-reference)= + +## Representative covers + +- `ligand_sampling/set_cover/` contains undirected set covers for reciprocal + Tanimoto (ECFP4) and Jaccard (MHFP6) similarity; +- `ligand_sampling/directed_set_cover/` contains directed covers for pocket, + interaction, and pocket-weighted ligand 3D metrics; +- `interface_sampling/directed_set_cover/` contains directed covers for whole + protein interfaces (`interface_qcov`) and interface sides + (`interface_side_qcov`). + +Each metric has files named `metric={metric}/threshold={threshold}.parquet`. +The release also includes one row per ligand in +`index/ligand_clusters.parquet` and one row per interface to +`index/interface_clusters.parquet`. `query_table()` joins these columns to the +corresponding annotation table when requested. Tanimoto columns end in +`__ligand__set_cover`; directional ligand columns end in +`__ligand__directed_set_cover`. + +The Tanimoto cover uses only reciprocal edges meeting the requested threshold. +For a directional cover, representative selection first maximizes residual gain +at the requested threshold. If uncovered nodes remain above a threshold of 50, +the algorithm uses 50-percent edges before assigning remaining singletons. The +detailed file records `representative_selection_threshold` and +`assignment_threshold`, so downstream selection can distinguish strict and +fallback assignments. It also records selection order, marginal gain, and each +node's potential coverage count and fraction. + +Between full clustering runs, weekly updates keep existing representatives and +cluster IDs. Changed chains, ligands, and interfaces are compared with those +representatives; a qualifying match joins an existing cluster, while an +unmatched item starts a new one. The detailed cover files describe the last +full clustering run; the index cluster tables include weekly assignments. + +The cluster tables also contain `__reciprocal_component` IDs. Two items share +one ID when a path of similarities meeting the threshold in both directions +connects them; they need not be directly similar. Weekly additions receive +cover assignments immediately, while their component IDs await the next full +clustering run. + +## Custom-scoring databases + +`search_databases/` contains Foldseek structure and MMseqs sequence databases +for PLINDER receptor and interface chains, together with the chain mappings +used by custom scoring. + +## Matched molecular pairs + +`ligand_mmp_pairs` contains compact mmpdb transformations over +unique canonical ligand SMILES. Rows identify the two `ligand_smiles_id` values, +both SMILES, the transformation and shared core, cut count, heavy-atom counts, +and the fraction of each ligand contained in the shared core. diff --git a/docs/evaluation.md b/docs/evaluation.md index c0f83199f..35fbff5c4 100644 --- a/docs/evaluation.md +++ b/docs/evaluation.md @@ -2,145 +2,194 @@ sd_hide_title: true --- -# Evaluation tools +# Evaluation -## Evaluating docking poses across a stratified test set +Compare predicted ligand poses and protein interfaces with PLINDER references +using OpenStructure. PoseBusters checks the chemical and physical plausibility +of predicted ligands. -The `plinder.eval` subpackage allows (1) assessing protein-ligand complex predictions against reference `plinder` systems, and -(2) correlating the performance of these predictions against the level of similarity of each test system to the corresponding training set. +For a runnable walkthrough, see {doc}`examples/evaluation`. -The output file from running the scripts `src/plinder/eval/docking/write_scores.py` and `src/plinder/eval/docking/stratify_test_set.py` generates the same evaluation metrics as the ones we have on the public leaderboard. +## Installation -The `plinder-eval` package allows +Install OpenStructure 2.12.0 or newer from Bioconda and the Python evaluation extra: -1. assessing protein-ligand complex predictions against reference `plinder` systems, and -2. correlating the performance of these predictions against the level of similarity of -each test system to the corresponding training set. - -The output files from running `plinder-eval` will be used to populate the [MLSB leaderboard](https://www.mlsb.io/#challenge). - -### Input +```bash +conda install -c conda-forge -c bioconda 'openstructure>=2.12.0' +pip install 'plinder[eval]' +``` -`predictions.csv` with each row representating a protein-ligand pose, and the following columns: +The `ost` executable must be on your `PATH`. PLINDER calls its +`compare-ligand-structures` and `compare-structures` actions directly. +The evaluation tests use OpenStructure 2.12.0 and PoseBusters 0.6.5. + +(arrange-your-predictions)= +## Arrange your predictions + +Search and evaluation accept the same CSV, TSV, Parquet or pandas input table: + +| input_id | structure_path | ligand_path | reference_id | +| --- | --- | --- | --- | +| model_1 | models/receptor.pdb | models/pose.sdf | 8c3u__1__1.A__1.C | +| model_2 | models/complex.cif | | 8c3u__1__1.A__1.C | +| model_3 | models/interface.pdb | | 2e31__1__1.A--1.B | + +`input_id` identifies a prediction. For multiple ligand SDFs, repeat its row +with a different `ligand_path`, or point `ligand_path` to a folder of SDFs. +An empty ligand field selects a complete structure; an empty ligand folder +represents zero predicted poses. Paths are relative to the table's directory; +DataFrames use the working directory. Evaluation requires `reference_id`, +which can be a PLINDER system/interface ID or a PDB ID. Search uses the remaining +columns to find matches across PLINDER. + +Pass the table to `evaluate_predictions("inputs.tsv", output_dir="evaluation")` +or `plinder_eval inputs.tsv --output-dir evaluation`. The search equivalent is +`plinder.core.scores.search("inputs.tsv", output_dir="search_results")`; +see {doc}`examples/custom_scoring` for a walkthrough. + +### Folder input + +Put each prediction in a subdirectory named after its reference: + +```text +predictions/ +โ”œโ”€โ”€ 8c3u__1__1.A__1.C/ +โ”‚ โ”œโ”€โ”€ model_1.pdb +โ”‚ โ”œโ”€โ”€ model_1.sdf +โ”‚ โ”œโ”€โ”€ model_2.cif +โ”‚ โ””โ”€โ”€ model_2.ligands/ +โ”‚ โ”œโ”€โ”€ ligand_A.sdf +โ”‚ โ””โ”€โ”€ ligand_B.sdf +โ””โ”€โ”€ 8c3u/ + โ””โ”€โ”€ model_1.cif +``` -- `id`: An identifier for the prediction (same across different ranked poses of the same prediction) -- `reference_system_id`: `plinder` system ID to use as reference -- `receptor_file`: Path to protein CIF file. Leave blank if rigid docking, the system's receptor file will be used. -- `rank`: The rank of the pose (1-indexed) -- `confidence`: Optional score associated with the pose -- `ligand_file`: Path to the pose SDF file or directory of SDF files for multi ligand poses +Use a ligand-system ID or protein-interface ID for a specific reference. +A four-character PDB ID compares each prediction with all matching systems +or interfaces from that entry. Each file is a separate prediction. +Both `.cif` and `.mmcif` files are accepted, including gzip-compressed files; +the first coordinate model in each file is used. +For protein interfaces, `.pdb` and `.pdb.gz` predictions can also be used directly. -`split.parquet` with, at a minimum, `system_id` and `split` columns mapping PLINDER systems to `train`, or `test`. +For ligand evaluation, supply a predicted receptor PDB/mmCIF with a matching +`model_1.sdf`, or a `model_1.ligands/` folder containing one SDF per ligand. +The receptor and ligand coordinates must describe the same predicted complex. +Each SDF supplies its ligand's chemistry and coordinates. An empty +`model_1.ligands/` folder represents a prediction with zero ligand poses. +Choose either the single SDF or the ligand folder for each receptor. -### Commands +A complete predicted mmCIF can also be used on its own; PLINDER extracts its +receptor and ligands for evaluation. -#### Write scores +## Run evaluation ```bash -plinder_eval --prediction_file tests/test_data/eval/predictions.csv --output_dir test_eval/ --num_processes 8 +plinder_eval predictions --output-dir evaluation --mode both --num-workers 8 ``` -This calculates accuracy metrics for all predicted poses compared to the reference. JSON files of each pose are stored in `test_eval/scores` and the summary file across all poses is stored in `test_eval/scores.parquet`. - -The predicted pose is compared to the reference system and the following ligand scores are calculated per each ligand: -- `lddt_pli`: lDDT-PLI for the matched ligand -- `bisy_rmsd`: binding-site superposed symmetry-corrected RMSD for the matched ligand -- `lddt_lp`: lDDT score for the residues in the matched ligand pocket -- `best_rmsd_matched_reference_chain`: chain tag of the best `bisy_rmsd` matched ligand chain in reference (useful for mutli ligand systems) -- `best_pli_matched_reference_chain`: chain tag of the best `lddt_pli` matched ligand chain in reference (useful for mutli ligand systems) - -and in aggregate per system: -- `fraction_reference_ligands_mapped`: Fraction of reference ligand chains with corresponding model chains -- `fraction_model_ligands_mapped`: Fraction of model ligand chains mapped to corresponding reference chains -- `lddt_pli_ave`: average lDDT-PLI across mapped ligands -- `lddt_pli_wave`: average lDDT-PLI across mapped ligands weighted by number of atoms -- `lddt_lp_ave`: average lDDT-LP score for the residues in the matched ligand pocket -- `lddt_lp_wave`: average lDDT-LP across mapped ligands weighted by number of atoms -- `bisy_rmsd_ave`: average binding-site superposed symmetry-corrected RMSD across mapped ligands -- `bisy_rmsd_wave`: average binding-site superposed symmetry-corrected RMSD across mapped ligands weighted by number of atoms - -If `--score_receptor` flag is used, then protein in `receptor_file` is compared to the `reference` system receptor file and the following scores are calculated: - -- `fraction_reference_proteins_mapped`: Fraction of reference protein chains with corresponding model chains -- `fraction_model_proteins_mapped`: Fraction of model protein chains mapped to corresponding reference chains -- `lddt`: all atom lDDT -- `bb_lddt`: CA lDDT -- `per_chain_lddt_ave`: average all atom lDDT across all mapped chains -- `per_chain_lddt_wave`: average all atom lDDT across all mapped chains weighted by chain length -- `per_chain_bb_lddt_ave`: average CA lDDT across all mapped chains -- `per_chain_bb_lddt_wave`: average CA lDDT across all mapped chains weighted by chain length - -For oligomeric complexes: - -- `qs_global` - Global QS score -- `qs_best` - Global QS-score - only computed on aligned residues -- `dockq_ave` - Average of DockQ scores -- `dockq_wave` - Same as dockq_ave, weighted by native contacts - -If `score_posebusters` is True, all posebusters checks are saved. - -You can inspect the results at `test_eval/scores.parquet` - -```python ->>> import pandas as pd ->>> df = pd.read_parquet("test_eval/scores.parquet") ->>> df.T - 0 1 -model 1a3b__1__1.B__1.D 1ai5__1__1.A_1.B__1.D -reference 1a3b__1__1.B__1.D 1ai5__1__1.A_1.B__1.D -num_reference_ligands 1 1 -num_model_ligands 1 1 -num_reference_proteins 1 2 -num_model_proteins 1 2 -fraction_reference_ligands_mapped 1.0 1.0 -fraction_model_ligands_mapped 1.0 1.0 -lddt_pli_ave 0.85815 0.510695 -lddt_pli_wave 0.85815 0.510695 -bisy_rmsd_ave 1.617184 3.665143 -bisy_rmsd_wave 1.617184 3.665143 -rank 1 1 -``` +Use `--mode ligands` or `--mode interfaces` to evaluate only one type. +References come from your configured PLINDER release. To use a local release, +add `--data-dir /path/to/release`. Reference coordinates are reconstructed +from the release's recorded source structures as needed. -#### Write test stratification data +The equivalent Python function is +`plinder.eval.evaluate_predictions(predictions, output_dir=..., mode="both", num_workers=8)`. +It returns a dictionary of DataFrames as well as saving them to the output folder. +In a standalone Python script, put the call inside +`if __name__ == "__main__":`. -(This command will not need to be run by a user, the `test_set.parquet` and `val_set.parquet` file will be provided with the split release) +`num_workers` limits concurrent prediction processes. Each worker runs its +comparisons and PoseBusters checks in sequence. + +## Ligand selection and bonds + +Ligand evaluation uses **proper reference ligands** by default: those marked +`ligand_is_proper` in the annotation table. Add `--include-all-ligands` to +also evaluate reference ions and artifacts. OST assigns predicted ligands to +the selected references, including predicted ligands far from the receptor. + +For receptor + SDF inputs, chemistry comes from each prediction's own SDF files. +Use this layout when different predictions use `LIG` for different molecules. +Results identify these ligands by their original SDF filenames. + +For complete-mmCIF inputs, PLINDER prepares ligand SDFs from the prediction. +Existing bonds and CCD chemistry are used where available. For an unfamiliar +component name such as `LIG`, supply its CCD code or SMILES: ```bash -plinder_stratify --split_file split.csv --output_dir test_data +plinder_eval predictions --output-dir evaluation --mode ligands \ + --ligand-ccd-codes '{"LIG": "ATP"}' ``` -Makes `test_data/test_set.parquet` which - -- Labels the maximum similarity of each test system to the training set across all the similarity metrics -- Stratifies the test set based on training set similarity into `novel_pocket_pli`, `novel_ligand_pli`, `novel_protein`, `novel_ligand`, `novel_all` and `not_novel` -- Labels test systems with high quality. - -To inspect the result of the run, do: -```python ->>> import pandas as pd ->>> df = pd.read_parquet("test_eval/test_set.parquet") ->>> df.T - 0 1 -system_id 1a3b__1__1.B__1.D 1ai5__1__1.A_1.B__1.D -pli_qcov 0.0 0.0 -protein_seqsim_qcov_weighted_sum 0.0 0.0 -protein_seqsim_weighted_sum 0.0 0.0 -protein_fident_qcov_weighted_sum 0.0 0.0 -protein_fident_weighted_sum 0.0 0.0 -protein_lddt_qcov_weighted_sum 0.0 0.0 -protein_lddt_weighted_sum 0.0 0.0 -protein_qcov_weighted_sum 0.0 0.0 -pocket_fident_qcov 0.0 0.0 -pocket_fident 0.0 0.0 -pocket_lddt_qcov 0.0 0.0 -pocket_lddt 0.0 0.0 -pocket_qcov 0.0 0.0 -tanimoto_similarity_max 0.0 0.0 -passes_quality False False -novel_pocket_pli True True -novel_ligand True True -novel_protein True True -novel_all True True -not_novel False False ->>> -``` +Alternatively use `--ligand-smiles '{"LIG": "CCO"}'`. +For SMILES, the heavy-atom order must match the CIF atom order. CCD templates +use atom names or graph matching. These mappings apply to every prediction +in the run that uses complete-mmCIF extraction. Use a shared mapping only when +the component name refers to the same molecule across those predictions. +Supply only one chemistry source per component. + +Protein and DNA/RNA polymers are treated as receptors. For a predicted peptide +ligand, use `--ligand-chain B`, where `B` is its label asym ID; repeat the +option for additional polymer ligand chains. DNA/RNA inputs need their mmCIF +polymer sequence metadata. Covalently connected ligand chains stay together; +ligands connected only by metal coordination are treated as separate molecules. + +PoseBusters is enabled for ligand evaluation. Use `--no-posebusters` to skip it. +It checks each ligand against its paired predicted receptor, or the receptor +extracted from the same complete mmCIF. +The receptor's residue information is preserved in an RDKit molecule. + +Covalently bound ligands need care when interpreting these checks: separating +the ligand and receptor can make their covalent attachment appear as a +nonbonded clash. Such checks remain `False` in the results; inspect the attachment +before interpreting it as a bad pose. + +## Results + +| File | Contents | +| --- | --- | +| `ligands.parquet` | One row per selected reference ligand and prediction | +| `interfaces.parquet` | One row per reference interface and prediction | +| `posebusters.parquet` | Plausibility checks per candidate predicted ligand | +| `failures.tsv` | Reference-loading, preparation, or tool errors | +| `details/` | Native OST results, PoseBusters CSVs, logs, and prepared structures | + +The Python return keys are `ligands`, `interfaces`, `posebusters`, and `failures`. +`prediction` is the input path relative to the predictions folder; +`system_id` and `ligand_id` identify the reference. + +Ligand metrics include `rmsd` (binding-site-superposed, symmetry-corrected RMSD), +`bb_rmsd`, `lddt_lp`, `lddt_pli`, and the corresponding ligand coverage values. +OST can choose different assignments for RMSD and lDDT-PLI. Their predicted +ligand IDs are therefore stored separately as `rmsd_model_ligand` and +`lddt_pli_model_ligand`. + +PoseBusters includes all candidate predicted ligands, including unmatched ones. +To attach its checks to a reference-ligand result, join on `prediction` and +the model-ligand ID for the metric you are analysing. The predicted IDs are +SDF filenames for supplied poses, or label asym IDs for complete-mmCIF inputs; +a covalent multi-chain group uses its lexically first asym ID. + +Interface metrics include `lddt`, `ilddt`, `qs_global`, `qs_best`, +`dockq`, `dockq_ave_full`, and `dockq_wave_full`. The full DockQ aggregates +include zero penalties for unmapped reference interfaces. + +Unmatched reference ligands have empty scores and a reason for each +unassigned metric. `status="unassigned"` means both ligand metrics are unassigned. +Include these rows as failures when calculating a pose-success fraction. +`status="error"` indicates an execution problem; inspect `failures.tsv` +and resolve it before interpreting results. +`status="success"` means the comparison completed. + +OpenStructure 2.12 can reject modified receptor residues when its residue code +disagrees with the sequence in the mmCIF, for example `CSK` in PDB entry `4agi`. +This appears as a sequence-mismatch error in `failures.tsv`. +Keep track of these cases when reporting how many predictions were evaluated. + +The command returns exit code 0 when comparisons complete, including those with +unassigned ligands, and a nonzero code for execution errors. Each run recalculates +results and replaces the summary tables. + +For additional OST settings, pass a quoted argument string with +`--ligand-options='--flag value'` or `--interface-options='--flag value'`. +The Python function accepts the corresponding lists of arguments. diff --git a/docs/examples/1_download.ipynb b/docs/examples/1_download.ipynb index bf7e912c7..6c6283b33 100644 --- a/docs/examples/1_download.ipynb +++ b/docs/examples/1_download.ipynb @@ -4,49 +4,39 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Downloading the dataset\n", + "# Download the full dataset\n", "\n", - "The default location for the dataset is `~/.local/share/plinder//` where:\n", - "- `` is the date of the PDB sync used to generate the dataset (e.g 2024-06)\n", - "- `` is the iteration of the source code that generated the dataset (e.g. `v2`)\n", - "\n", - "If you want to use a different location, you can do so by setting the `PLINDER_MOUNT` environment variable." + "Use `plinder_download` when you need a local copy, for example on a compute node without internet access." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ + "## Choose a local directory\n", "\n", - "## Use `plinder_download` to download the complete dataset\n", - "\n", - "```bash\n", - "plinder_download --help\n", - "usage:\n", - " Download the full plinder dataset for the current configuration.\n", - " Note that even though this is wrapped in a progress bar, the estimated\n", - " completion time can vary wildly as it iterates over larger files vs.\n", - " smaller ones.\n", - " \n", - "\n", - "optional arguments:\n", - " -h, --help show this help message and exit\n", - " --release RELEASE plinder release\n", - " --iteration ITERATION\n", - " plinder iteration\n", - " -y, --yes skip confirmation\n", - "```\n", + "Files are cached in `~/.local/share/plinder/` by default. Set `PLINDER_MOUNT` before importing PLINDER to choose another location. Inspect the configured directory with:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from plinder.core import get_config\n", "\n", - ":::{note} The public `2024-06/v2` release is served from Cloudflare R2 and contains about 220 GB of downloadable files. Allow additional space for extracted archives; download time depends on your connection. Completed files are reused on subsequent runs. Set `PLINDER_OFFLINE=true` to use the cache without network requests. :::" + "cfg = get_config()\n", + "print(cfg.data.plinder_dir)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Use the `plinder` Python package to lazily access the dataset\n", + "## Download release files\n", "\n", - "Alternatively, if the `PLINDER_OFFLINE` environment variable **unset** (which is the default empty), the dataset will be downloaded on lazily and on the fly as you access the data. This is preferred for exploration and prototyping as you don't need to download the entire dataset at once and can just work with the assets you need for your use-case." + "`plinder_download` downloads the index and representative-cover tables, then asks which larger groups to include. The [dataset reference](../dataset.md) lists these groups." ] }, { @@ -55,11 +45,28 @@ "metadata": {}, "outputs": [], "source": [ - "import plinder.core.utils.config\n", + "!plinder_download --help" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Run this in a terminal to include every group without confirmation:\n", "\n", - "cfg = plinder.core.get_config()\n", - "print(f\"local directory: {cfg.data.plinder_dir}\")\n", - "print(f\"remote data directory: {cfg.data.plinder_remote}\")" + "```bash\n", + "plinder_download --yes\n", + "```\n", + "\n", + "Rerun the same command after an interruption; completed files are reused. Source PDB mmCIFs are fetched separately when reconstructing structures. For offline reconstruction, first cache the entries you need with `download_pdb_mmcifs()`, described in the {ref}`structure reference `.\n", + "\n", + "## Work offline\n", + "\n", + "After the files you need are available locally, set this before starting Python:\n", + "\n", + "```bash\n", + "export PLINDER_OFFLINE=true\n", + "```" ] } ], @@ -70,18 +77,10 @@ "name": "python3" }, "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.14" + "version": "3.12" } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/docs/examples/2_query_filter_index.ipynb b/docs/examples/2_query_filter_index.ipynb index 571660436..4316f9ff2 100644 --- a/docs/examples/2_query_filter_index.ipynb +++ b/docs/examples/2_query_filter_index.ipynb @@ -2,1072 +2,179 @@ "cells": [ { "cell_type": "markdown", + "id": "query-release-tables", "metadata": {}, "source": [ - "# The PLINDEX\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import matplotlib.pyplot as plt\n", - "import mols2grid\n", - "import numpy as np" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Querying and filtering the index\n", - "\n", - "Your main entry point to the dataset is the annotations table or the **index**, which is a Parquet file containing all the annotations for each system in the dataset.\n", - "\n", - ":::{note} The entire file has 745 columns, >1.3M rows, and takes 24G of RAM to load into memory :::\n", - "\n", - "We provide a `query_index` function to access the index and filter it based on the columns and criteria you need." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core.scores import query_index" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The core of the PLINDER dataset is a collection of Protein-Ligand Interaction (PLI) systems extracted from the Protein Data Bank (PDB). The curation process in a nutshell is as follows:\n", - "\n", - "1. For every PDB entry, we generate all available biological assemblies (biounits).\n", - "2. For each biounit, we identify all ligands and all protein chains within 6 ร… of any ligand.\n", - "3. Ligands within 4 ร… of each other are merged into a single PLI system.\n", - "4. For each system, we provide a range of detailed annotations and files to facilitate in-depth analysis and to enable a variety of use-cases.\n", - "\n", - "Thus, a PLI **_system_** is defined as a collection of **_protein_** and **_ligand_** chains that are in close proximity to each other within a given **_biounit_** of a given PDB **_entry_**. The **_pocket_** of a system is defined as the set of protein residues within 6 ร… of the ligands in the system.\n", - "\n", - "Let's look at all the columns that define a `system`:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\n", - " \"system_id\",\n", - " \"entry_pdb_id\",\n", - " \"system_biounit_id\",\n", - " \"system_protein_chains_asym_id\",\n", - " \"system_ligand_chains_asym_id\",\n", - " \"ligand_instance_chain\",\n", - " ]\n", - ")\n", - "plindex.head(20)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Thus, a system is uniquely qualified by its `system_id` which is a combination of\n", - "- `entry_pdb_id` - the PDB identifier\n", - "- `system_biounit_id` - the biological assembly identifier\n", - "- `system_protein_chains_asym_id` - The list of protein chains in the system defined by their `.`\n", - "- `system_ligand_chains_asym_id` - The list of ligand chains in the system defined by their `.`\n", - "\n", - "Systems containing multiple ligands (e.g `4grc__1__1.A__1.C_1.D`) span multiple rows, where each row represents a different ligand in the system (as seen in the `ligand_instance_chain` column)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(f\"Number of ligand chains: {plindex.shape[0]}\")\n", - "print(f\"Number of systems: {plindex.system_id.nunique()}\")\n", - "print(\n", - " f\"Number of biounits: {plindex[['entry_pdb_id', 'system_biounit_id']].drop_duplicates().shape[0]}\"\n", - ")\n", - "print(f\"Number of PDB IDs: {plindex.entry_pdb_id.nunique()}\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "While `query_index` by default loads all the systems in the `train` and `val` splits, not every returned system may be useful for training your model." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Single-ligand single-protein predictors\n", - "\n", - "As an example, we consider the case of training single-ligand single-protein models. One way to filter training data is as follows:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex_single = query_index(\n", - " filters=[\n", - " (\"system_num_ligand_chains\", \"==\", 1),\n", - " (\"system_num_protein_chains\", \"==\", 1),\n", - " ],\n", - " splits=[\"train\"],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex_single.system_id.nunique()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "However, as PLINDER also considers ions and crystallization artifacts as ligands if they are within 4 ร… of a non-ion non-artifact ligand, there are also systems in PLINDER which only have one \"proper\" ligand. So, another strategy would be to only train on the proper ligands and ignore the ions and artifacts in the system." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex_single_proper = query_index(\n", - " filters=[\n", - " (\"system_proper_num_ligand_chains\", \"==\", 1),\n", - " (\"system_num_protein_chains\", \"==\", 1),\n", - " (\"ligand_is_proper\", \"==\", True), # filters out all other ligands in the system\n", - " ],\n", - " splits=[\"train\"],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex_single_proper.system_id.nunique()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This can provide up to 20% more data for training, however, the caveat is that some of the interactions made by artifacts or ions may influence the binding pose of the \"proper\" ligand.\n", - "\n", - "One could also choose to include multi-ligand systems but only train with one ligand at a time, and the same for multi-protein. These choices are up to the user and we provide the annotations to enable such choices." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Annotations" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "There are 745 columns in the full index. Of course, not every one will be useful for your use-case so we'll go through some common categories of them and some use-cases requiring different annotations. You can get the full list of columns with descriptions in the [index docs](https://plinder-org.github.io/plinder/dataset.html#annotation-tables-index)." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Structure quality\n", - "\n", - "A core principle of PLINDER is to be able to annotate which systems are of high enough experimental structure quality to be reliably used as the _ground truth_ for measuring model performance. As the quality of experimentally resolved structures [can vary significantly](https://doi.org/10.1107/S2059798322011901) and many crystal structures with ligands contain missing atoms or missing residues in the binding site, comparing prediction results to lower quality structures can incorrectly skew the perception of their performance.\n", - "\n", - "![quality](https://www.plinder.sh/blog/figure2.png)\n", - "\n", - "\n", - "You can access all the crystal structure validation information extracted from PDB validation reports as well as crystal contact annotations by looking for columns starting with \"entry_validation\", \"system_pocket_validation\", \"system_ligand_validation\" etc." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "For simplicity, we have \"system_pass_validation_criteria\" as a column that can be used to filter systems which pass our quality definitions:\n", - "\n", - "```python\n", - "class QualityCriteria:\n", - " max_entry_resolution: float = 3.5\n", - " max_entry_r: float = 0.4\n", - " max_entry_rfree: float = 0.45\n", - " max_entry_r_minus_rfree: float = 0.05\n", - " ligand_max_num_unresolved_heavy_atoms: int = 0 # except for covalent\n", - " ligand_max_alt_count: int = 1 # misnomer: this counts number of total configurations\n", - " ligand_min_average_occupancy: float = 0.8\n", - " ligand_min_average_rscc: float = 0.8\n", - " ligand_max_average_rsr: float = 0.3\n", - " ligand_max_percent_outliers_clashes: float = 0\n", - " ligand_max_fraction_atoms_with_crystal_contacts: float = 0\n", - " pocket_max_num_unresolved_heavy_atoms: int = 0\n", - " pocket_max_alt_count: int = 1 # same as above\n", - " pocket_min_average_occupancy: float = 0.8\n", - " pocket_min_average_rscc: float = 0.8\n", - " pocket_max_average_rsr: float = 0.3\n", - " pocket_max_percent_outliers_clashes: int = 100\n", - "```" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\"system_id\", \"system_pass_validation_criteria\"],\n", - " splits=[\"train\", \"val\", \"test\"],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "data = (\n", - " plindex.drop_duplicates(\"system_id\")\n", - " .sort_values(by=\"system_pass_validation_criteria\")\n", - " .groupby([\"split\", \"system_pass_validation_criteria\"])\n", - " .system_id.count()\n", - " .unstack()\n", - ")\n", - "data_percentage = data.div(data.sum(axis=1), axis=0) * 100\n", - "ax = data_percentage.plot(\n", - " kind=\"bar\", stacked=True, figsize=(5, 3), color=[\"firebrick\", \"darkseagreen\"]\n", - ")\n", - "ax.set_xticklabels(\n", - " [label.get_text().upper() for label in ax.get_xticklabels()], rotation=0\n", - ")\n", - "ax.set_xlabel(\"\")\n", - "ax.set_ylabel(\"% passing criteria\")\n", - "ax.get_legend().remove()\n", - "for container, count_data in zip(ax.containers, data.values.T):\n", - " ax.bar_label(container, labels=count_data, label_type=\"edge\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Structure completeness\n", - "\n", - "Related to structure quality, one aspect that is important to consider when using these structures in your training is **completeness**. While the inputs for prediction may be a protein sequence and a SMILES string, the protein-ligand complex structure that you get from the PDB may not have all the residues in the protein or all the atoms in the ligand resolved." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\n", - " \"system_id\",\n", - " \"ligand_num_unresolved_heavy_atoms\",\n", - " \"ligand_num_heavy_atoms\",\n", - " \"system_protein_chains_num_unresolved_residues\",\n", - " \"system_pocket_validation_num_unresolved_heavy_atoms\",\n", - " \"system_protein_chains_total_length\",\n", - " ],\n", - " splits=[\"train\", \"val\", \"test\"],\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Here we calculate the fraction of unresolved residues in the protein chains and the fraction of unresolved heavy atoms in the ligand, to see their distributions across the splits." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[\n", - " \"system_protein_chains_total_num_unresolved_residues\"\n", - "] = plindex.system_protein_chains_num_unresolved_residues.map(sum)\n", - "plindex[\"system_protein_chains_fraction_unresolved_residues\"] = (\n", - " plindex.system_protein_chains_total_num_unresolved_residues\n", - " / plindex.system_protein_chains_total_length\n", - ")\n", - "plindex[\"ligand_fraction_unresolved_heavy_atoms\"] = (\n", - " plindex.ligand_num_unresolved_heavy_atoms / plindex.ligand_num_heavy_atoms\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "fig, axes = plt.subplots(1, 3, figsize=(10, 3), sharex=True, sharey=True)\n", - "grouped_data = plindex.drop_duplicates(\"system_id\").groupby(\"split\")\n", - "split_colors = {\n", - " \"train\": \"#ff9999\",\n", - " \"test\": \"#66b3ff\",\n", - " \"val\": \"#7cc27c\",\n", - "}\n", - "for i, (split, data) in enumerate(grouped_data):\n", - " data.system_protein_chains_fraction_unresolved_residues.hist(\n", - " ax=axes[i], density=True, color=split_colors[split]\n", - " )\n", - " axes[i].set_title(split.upper())\n", - " if i == 0:\n", - " axes[i].set_ylabel(\"Density\")\n", - "fig.suptitle(\n", - " \"Fraction of Unresolved Protein Residues (SEQRES length - no. resolved residues)\"\n", - ")\n", - "plt.tight_layout()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"Percentage of ligands with no unresolved heavy atoms:\")\n", - "for split in [\"train\", \"val\", \"test\"]:\n", - " print(\n", - " f'{split.capitalize()}: {100 * (plindex[plindex[\"split\"] == split].ligand_fraction_unresolved_heavy_atoms == 0).sum() / plindex[plindex[\"split\"] == split].shape[0]:.2f}%'\n", - " )" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Pocket domains\n", - "\n", - "We annotated domains from different databases onto the protein chains of each system and then picked the one spanning the pocket residues of the system as the domain of the system pocket." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\"system_id\", \"system_pocket_ECOD_t_name\", \"system_pocket_kinase_name\"],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex.drop_duplicates(\"system_id\").system_pocket_ECOD_t_name.value_counts().head(10)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex.drop_duplicates(\"system_id\").system_pocket_kinase_name.value_counts().head(10)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Ligand properties\n", - "\n", - "Molecular properties and annotations are calculated from the ligand SMILES strings" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "properties = [\n", - " \"ligand_molecular_weight\",\n", - " \"ligand_num_rot_bonds\",\n", - " \"ligand_num_rings\",\n", - " \"ligand_num_hbd\",\n", - " \"ligand_num_hba\",\n", - " \"ligand_num_heavy_atoms\",\n", - " \"ligand_crippen_clogp\",\n", - " \"ligand_qed\",\n", - " \"ligand_tpsa\",\n", - " \"ligand_is_kinase_inhibitor\",\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\"system_id\", \"ligand_instance_chain\", \"ligand_unique_ccd_code\"]\n", - " + properties,\n", - " splits=[\"train\", \"val\", \"test\"],\n", - " filters=[\n", - " (\"ligand_is_proper\", \"==\", True) # focusing on non-ion, non-artifact ligands\n", - " ],\n", - ")\n", - "plindex.head(20)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "binwidths = {\n", - " \"ligand_molecular_weight\": (\"Molecular weight\", 50),\n", - " \"ligand_num_heavy_atoms\": (\"Number of heavy atoms\", 5),\n", - " \"ligand_num_rot_bonds\": (\"Number of rotatable bonds\", 2),\n", - " \"ligand_num_rings\": (\"Number of rings\", 1),\n", - " \"ligand_tpsa\": (\"Topological polar surface area\", 10),\n", - " \"ligand_crippen_clogp\": (\"Crippen logP\", 1),\n", - "}\n", - "fig, axes = plt.subplots(3, 2, figsize=(10, 7))\n", - "axes = axes.flatten()\n", - "for i, prop in enumerate(binwidths):\n", - " ax = axes[i]\n", - " plindex.groupby(\"split\")[prop].plot(\n", - " kind=\"hist\",\n", - " density=True,\n", - " alpha=0.5,\n", - " histtype=\"stepfilled\",\n", - " legend=True,\n", - " ax=ax,\n", - " color=split_colors,\n", - " bins=np.arange(\n", - " min(plindex[prop]),\n", - " max(plindex[prop]) + binwidths[prop][1],\n", - " binwidths[prop][1],\n", - " ),\n", - " )\n", - " ax.set_xlabel(binwidths[prop][0])\n", - " ax.set_ylabel(\"Density\")\n", - "plt.tight_layout()\n", - "plt.show()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "These properties were further used to categorize the ligands into different types." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "ligand_types = [\n", - " f\"ligand_is_{x}\"\n", - " for x in [\n", - " \"lipinski\",\n", - " \"covalent\",\n", - " \"cofactor\",\n", - " \"oligo\",\n", - " \"ion\",\n", - " \"fragment\",\n", - " \"artifact\",\n", - " ]\n", - "]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "These categories were also aggregated to the system level for easier filtering, with `system_has_` as a column indicating whether any ligand in the system is of that category." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\"system_id\", \"ligand_unique_ccd_code\"] + ligand_types,\n", - " splits=[\"train\", \"val\", \"test\"],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "labels = [c.replace(\"ligand_is_\", \"\").capitalize() for c in ligand_types]\n", - "bar_colors = plt.cm.Pastel2.colors\n", - "split_names = [\"train\", \"val\", \"test\"]\n", - "fig, axes = plt.subplots(1, 3, figsize=(10, 3))\n", - "for i, split in enumerate(split_names):\n", - " ax = axes[i]\n", - " split_data = plindex[plindex[\"split\"] == split]\n", - " bars = ax.bar(\n", - " labels,\n", - " split_data[ligand_types].mean().mul(100).to_list(),\n", - " width=1,\n", - " color=bar_colors,\n", - " edgecolor=\"black\",\n", - " label=split,\n", - " linewidth=1,\n", - " )\n", - " ax.set_xticks(np.arange(len(labels)), labels, rotation=70)\n", - " ax.set_ylim(0, 100)\n", - " ax.set_title(split.upper())\n", - " counts = split_data[ligand_types].sum().to_list()\n", - " for bar, count in zip(bars, counts):\n", - " ax.text(\n", - " bar.get_x() + bar.get_width() / 2.0,\n", - " bar.get_height() + 2,\n", - " f\"{count}\",\n", - " ha=\"center\",\n", - " va=\"bottom\",\n", - " rotation=70,\n", - " fontsize=10,\n", - " )" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### PLI-specific properties\n", + "# Query the release tables\n", "\n", - "There are also some ligand properties that are specific to the interaction with the particular protein pocket present in the system. These include things like:\n", - "- The kinds of interactions the ligand may have with the protein, calculated using PLIP\n", - "- Experimental binding affinity, pulled from BindingDB when available (see [bug](https://github.com/plinder-org/plinder/issues/94))\n", - "- Potential ligand-protein crystal contacts, defined as ligand-protein contacts below 5 ร… which are not in the same asymmetric unit (symmetry mates) and not in the system biounit" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "pli_specific = [\n", - " \"system_fraction_atoms_with_crystal_contacts\",\n", - " \"system_num_crystal_contacted_residues\",\n", - " # \"ligand_binding_affinity\",\n", - " # \"system_has_binding_affinity\",\n", - " \"ligand_interactions\",\n", - " \"system_num_interactions\",\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex = query_index(\n", - " columns=[\"system_id\"] + pli_specific,\n", - " splits=[\"train\", \"val\", \"test\"],\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "You could filter out systems with crystal contacts:" + "Use {func}`plinder.core.query_table` to select and filter release records. The [dataset reference](../dataset.md) defines every table, key, relationship, and column." ] }, { "cell_type": "code", "execution_count": null, + "id": "imports", "metadata": {}, "outputs": [], "source": [ - "(\n", - " plindex.drop_duplicates(\"system_id\").system_fraction_atoms_with_crystal_contacts > 0\n", - ").sum()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ + "import pandas as pd\n", "\n", - " If your model has an additional component for predicting binding affinity, you could see how much data is available for training and evaluation: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# plindex.drop_duplicates(\"system_id\").groupby(\n", - "# \"split\"\n", - "# ).system_has_binding_affinity.value_counts()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# plindex[\"ligand_binding_affinity\"].hist()\n", - "# plt.xlabel(r\"$pK_i$ or $pK_D$\")\n", - "# plt.ylabel(\"No. of system ligands\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "You could even look deeper into the kinds of protein-ligand interactions present in your training data:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex.groupby(\"split\").system_num_interactions.describe()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[\"ligand_interactions\"].values[0]" + "from plinder.core import PlinderRelease, RELEASE_TABLES, query_table" ] }, { "cell_type": "markdown", + "id": "inspect-tables", "metadata": {}, "source": [ - "## Beyond the split\n", + "## Inspect the available tables\n", "\n", - "Here we mainly focused on systems in the train/val/test splits as the train and val splits are the ones that can be used for training models to either participate in the PLINDER leaderboard or compare your models' performance to methods in the leaderboard.\n", - "\n", - "However, PLINDER itself contains all PLI systems in the PDB (except those containing only crystallization artifacts), and you may be interested in this dataset as a whole. This can be queried with the `splits=[\"*\"]` option." + "Each registered release table declares what one row represents and its primary key." ] }, { "cell_type": "code", "execution_count": null, + "id": "table-summary", "metadata": {}, "outputs": [], "source": [ - "plindex = query_index(\n", - " columns=[\n", - " \"system_id\",\n", - " \"entry_pdb_id\",\n", - " \"system_num_protein_chains\",\n", - " \"system_num_ligand_chains\",\n", + "release = PlinderRelease()\n", + "pd.DataFrame(\n", + " [\n", + " {\"table\": name, **release.table(name)}\n", + " for name in RELEASE_TABLES\n", " ]\n", - " + ligand_types,\n", - " splits=[\"*\"],\n", - ")\n", - "print(\"No. ligands:\", len(plindex))\n", - "print(\"No. systems:\", plindex.system_id.nunique())\n", - "print(\"No. PDB entries:\", plindex.entry_pdb_id.nunique())" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "fig, ax = plt.subplots(figsize=(5, 3))\n", - "bars = ax.bar(\n", - " labels,\n", - " plindex[ligand_types].mean().mul(100).to_list(),\n", - " width=1,\n", - " color=bar_colors,\n", - " edgecolor=\"black\",\n", - " label=split,\n", - " linewidth=1,\n", - ")\n", - "ax.set_xticks(np.arange(len(labels)), labels, rotation=70)\n", - "ax.set_ylim(0, 100)\n", - "ax.set_title(f\"No. PLINDER ligands: {len(plindex)}\")\n", - "counts = plindex[ligand_types].sum().to_list()\n", - "for bar, count in zip(bars, counts):\n", - " ax.text(\n", - " bar.get_x() + bar.get_width() / 2.0,\n", - " bar.get_height() + 2,\n", - " f\"{count}\",\n", - " ha=\"center\",\n", - " va=\"bottom\",\n", - " rotation=70,\n", - " fontsize=10,\n", - " )\n", - "\n", - "print(plindex.system_num_protein_chains.value_counts())\n", - "print(plindex.system_num_ligand_chains.value_counts())" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "When looking at distributions across the entire dataset, you'll notice that there are quite a lot of ion systems, as well as systems with more than 5 protein or ligand chains.\n", - "\n", - ":::{note} While we provide annotations for all systems, those which are not in the train and val splits may not be used for training models to participate in the MLSB PLINDER leaderboard. :::" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Similarity clusters\n", - "\n", - "Similarity between two protein-ligand complexes can occur at various levels, including protein sequence, structural features, binding pocket characteristics, or ligand and interaction properties. We calculated a comprehensive set of similarity metrics to cover every combination of these dimensions โ€” from identical systems, where the protein, pocket, interactions and ligand are the same, to systems that differ across all levels.\n", - "\n", - "The entire set of similarity metrics is described [here](https://plinder-org.github.io/plinder/dataset.html#clusters-clusters), and they were calculated across all pairs of systems having a Foldseek or MMseqs alignment. We then used graph clustering to group systems into clusters based on their similarity with a specific **_metric_** and **_threshold_**. There are three types of clusters available: strongly connected graph components (**_strong component_**), weakly connected graph components (**_weak component_**), and communities detected using asynchronous label propagation (**_community_**).\n", - "\n", - "We can load the similarity clusters assigned to each system for different metrics, thresholds, and clustering types." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "These cluster labels can be used in many ways with the annotations." + ").set_index(\"table\")" ] }, { "cell_type": "markdown", + "id": "query-ligands", "metadata": {}, "source": [ - "### Example: ATP-binding pockets\n", + "## Query ligand annotations\n", "\n", - "For example, maybe you are interested in seeing how many different kinds of ATP-binding pockets we have. First, let's find all the analogs of ATP. We can do this by finding the 95% ECFP4 tanimoto similarity component of ATP and then getting the CCD codes of all the ligands in the same cluster:" + "Select only the columns needed for the analysis. Columns such as resolution and taxonomy are found in related tables automatically. Conditions in the outer filter list are combined with AND." ] }, { "cell_type": "code", "execution_count": null, + "id": "ligand-query", "metadata": {}, "outputs": [], "source": [ - "ligand_cluster_column = \"tanimoto_similarity_max__95__strong__component\"\n", - "atp_ligand_cluster = query_index(\n", - " columns=[\n", - " ligand_cluster_column,\n", - " ],\n", - " filters=[\n", - " (\"ligand_unique_ccd_code\", \"==\", \"ATP\"),\n", - " (\"system_num_ligand_chains\", \"==\", 1),\n", - " ],\n", - ")[ligand_cluster_column].values[0]\n", - "\n", - "atp_analogs = query_index(\n", + "ligands = query_table(\n", + " \"annotation\",\n", " columns=[\n", " \"system_id\",\n", " \"entry_pdb_id\",\n", + " \"ligand_id\",\n", " \"ligand_unique_ccd_code\",\n", - " \"ligand_rdkit_canonical_smiles\",\n", + " \"ligand_molecular_weight\",\n", + " \"system_num_protein_chains\",\n", + " \"system_pass_validation_criteria\",\n", + " \"entry_resolution\",\n", + " \"entry_source_taxonomy_ids\",\n", " ],\n", " filters=[\n", - " (ligand_cluster_column, \"==\", atp_ligand_cluster),\n", - " (\"system_num_ligand_chains\", \"==\", 1),\n", + " (\"entry_pdb_id\", \"in\", [\"4agi\", \"7eek\"]),\n", + " (\"ligand_is_proper\", \"==\", True),\n", + " (\"ligand_molecular_weight\", \"<=\", 500),\n", + " (\"system_num_protein_chains\", \"==\", 1),\n", " ],\n", - ").drop_duplicates(\"ligand_unique_ccd_code\")\n", - "atp_analogs_code_set = set(atp_analogs.ligand_unique_ccd_code.unique())\n", - "atp_analogs_code_set" + ")\n", + "ligands.head()" ] }, { "cell_type": "markdown", + "id": "ligand-rows", "metadata": {}, "source": [ - "Let's see how they look" + "A system containing several ligands spans several rows. Count unique `system_id` values when the intended unit is a system." ] }, { "cell_type": "code", "execution_count": null, + "id": "count-ligands-systems", "metadata": {}, "outputs": [], "source": [ - "grid = mols2grid.MolGrid(atp_analogs, smiles_col=\"ligand_rdkit_canonical_smiles\")\n", - "grid.display(subset=[\"ligand_unique_ccd_code\", \"img\"])" + "print(f\"Ligand rows: {len(ligands):,}\")\n", + "print(f\"Systems: {ligands['system_id'].nunique():,}\")" ] }, { "cell_type": "markdown", + "id": "query-interfaces", "metadata": {}, "source": [ - "Now we can get the pocket clusters of all systems containing ATP analogs. Here we're using `pocket_qcov__50__weak__component`, meaning a system within a cluster has some other system in that cluster with which it shares at least 50% of pocket residues when aligned." + "## Query protein interfaces\n", + "\n", + "Start from `interface_annotations` when selecting protein-chain pairs. Resolution and taxonomy are added from the entry table automatically." ] }, { "cell_type": "code", "execution_count": null, + "id": "interface-query", "metadata": {}, "outputs": [], "source": [ - "pocket_cluster_column = \"pocket_qcov__50__weak__component\"\n", - "plindex = query_index(\n", + "interfaces = query_table(\n", + " \"interface_annotations\",\n", " columns=[\n", " \"system_id\",\n", - " \"entry_pdb_id\",\n", - " \"entry_release_date\",\n", - " pocket_cluster_column,\n", - " \"system_pocket_ECOD_t_name\",\n", + " \"interface_chain_1\",\n", + " \"interface_chain_2\",\n", + " \"interface_num_contact_residue_pairs\",\n", + " \"prodigy_probability_bio\",\n", + " \"entry_resolution\",\n", + " \"entry_source_taxonomy_ids\",\n", " ],\n", " filters=[\n", - " (\n", - " \"ligand_unique_ccd_code\",\n", - " \"in\",\n", - " atp_analogs_code_set,\n", - " ), # only ATP-binding systems\n", - " (\"ligand_num_interactions\", \">\", 2), # with >2 interactions with ATP\n", - " (\"system_num_ligand_chains\", \"==\", 1), # and ATP is the only ligand\n", + " (\"entry_pdb_id\", \"==\", \"7cm8\"),\n", + " (\"interface_num_contact_residue_pairs\", \">=\", 10),\n", " ],\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "(\n", - " \"No. systems:\",\n", - " plindex.system_id.nunique(),\n", - " \"No. PDB entries:\",\n", - " plindex.entry_pdb_id.nunique(),\n", - " \"No. clusters:\",\n", - " plindex[pocket_cluster_column].nunique(),\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[pocket_cluster_column].value_counts().head(10)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "When we look at the ECOD topology names of the cluster \"c11\" for example, we see that these systems are GroEL equatorial domain-like domains. Interestingly, 7 systems from 2 different PDB entries don't have ECOD annotations yet as they were recently released, but are indeed [the same domain](https://doi.org/10.1038/s41467-024-45242-x)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[plindex[pocket_cluster_column] == \"c11\"].system_pocket_ECOD_t_name.value_counts(\n", - " dropna=False\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[\n", - " (plindex[pocket_cluster_column] == \"c11\")\n", - " & (plindex[\"system_pocket_ECOD_t_name\"].isna())\n", - "].drop_duplicates(\"entry_pdb_id\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plindex[plindex[\"system_pocket_ECOD_t_name\"].isna()][\"entry_pdb_id\"].nunique()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Example: Diversity sampling" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The `pli_unique_qcov__50__community` column clusters systems such that the protein and ligand make similar interactions with the pocket. This clustering combines protein sequence and structural similarity (needed to obtain the pocket alignment), as well as the ligand-pocket interactions, making it a good proxy for unique kinds of binding present in the dataset.\n", - "\n", - "Here's an example of how one might use `torch.utils.data.WeightedRandomSampler` to sample training systems based on their PLI community cluster." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from torch.utils.data import WeightedRandomSampler\n", - "\n", - "cluster_column = \"pli_unique_qcov__50__community\"\n", - "\n", - "# Get train systems and their cluster labels\n", - "plindex = query_index(\n", - " columns=[\"system_id\", \"entry_pdb_id\", cluster_column], splits=[\"train\"]\n", - ").drop_duplicates(\"system_id\")\n", - "\n", - "# Add the number of systems in each cluster to the dataframe\n", - "plindex = plindex.merge(\n", - " plindex[cluster_column].value_counts().rename(\"cluster_num_systems\"),\n", - " left_on=cluster_column,\n", - " right_index=True,\n", - ").reset_index(drop=True)\n", - "\n", - "# Add the number of PDB entries in each cluster to the dataframe\n", - "plindex = plindex.merge(\n", - " plindex.drop_duplicates(\"entry_pdb_id\")[cluster_column]\n", - " .value_counts()\n", - " .rename(\"cluster_num_entries\"),\n", - " left_on=cluster_column,\n", - " right_index=True,\n", - ").reset_index(drop=True)\n", - "\n", - "# Ignore clusters with only one PDB entry\n", - "sample_from = plindex[plindex[\"cluster_num_entries\"] > 1].reset_index(drop=True)\n", - "\n", - "# Calculate the weight for each cluster\n", - "cluster_weights = 1.0 / sample_from.cluster_num_systems.values\n", - "\n", - "# Create a WeightedRandomSampler and sample systems from the train set\n", - "sampler = WeightedRandomSampler(\n", - " weights=cluster_weights, num_samples=len(cluster_weights)\n", ")\n", - "sampled_indices = list(sampler)\n", - "sampled_plindex = (\n", - " sample_from.iloc[sampled_indices]\n", - " .reset_index(drop=True)\n", - " .drop(columns=[\"cluster_num_systems\", \"cluster_num_entries\"])\n", - ")\n", - "\n", - "# Add the number of sampled systems in each cluster to the sampled dataframe\n", - "sampled_plindex = sampled_plindex.merge(\n", - " sampled_plindex[cluster_column].value_counts().rename(\"cluster_num_systems\"),\n", - " left_on=cluster_column,\n", - " right_index=True,\n", - ").reset_index(drop=True)\n", - "\n", - "# Add the number of sampled PDB entries in each cluster to the sampled dataframe\n", - "sampled_plindex = sampled_plindex.merge(\n", - " sampled_plindex.drop_duplicates(\"entry_pdb_id\")[cluster_column]\n", - " .value_counts()\n", - " .rename(\"cluster_num_entries\"),\n", - " left_on=cluster_column,\n", - " right_index=True,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(\"No. of original systems: \", sample_from.system_id.nunique())\n", - "print(\"No. of nonredundant sampled systems: \", sampled_plindex.system_id.nunique())\n", - "print(\"No. of original clusters: \", sample_from[cluster_column].nunique())\n", - "print(\"No. of sampled clusters: \", sampled_plindex[cluster_column].nunique())" + "interfaces" ] }, { "cell_type": "markdown", + "id": "query-chains", "metadata": {}, "source": [ - "Let's see how the sampling process has affected the distribution of cluster sizes." + "## Query chains directly\n", + "\n", + "Use `entry_chains` when the analysis unit is a polymer chain. This avoids deduplicating chain information from ligand rows." ] }, { "cell_type": "code", "execution_count": null, + "id": "chain-query", "metadata": {}, "outputs": [], "source": [ - "fig, ax = plt.subplots(1, 2, figsize=(10, 3))\n", - "\n", - "cluster_sizes = (\n", - " sample_from.drop_duplicates(cluster_column)\n", - " .cluster_num_systems.value_counts()\n", - " .sort_index()\n", - ")\n", - "ax[0].hist(cluster_sizes.index, weights=cluster_sizes.values, bins=20, log=True)\n", - "ax[0].set_xlabel(\"Cluster Size\")\n", - "ax[0].set_ylabel(\"# Clusters (log scale)\")\n", - "ax[0].grid(True, which=\"both\", ls=\"-\", alpha=0.2)\n", - "\n", - "cluster_sizes = (\n", - " sampled_plindex.drop_duplicates(cluster_column)\n", - " .cluster_num_systems.value_counts()\n", - " .sort_index()\n", + "chains = query_table(\n", + " \"entry_chains\",\n", + " columns=[\n", + " \"entry_pdb_id\",\n", + " \"chain_asym_id\",\n", + " \"chain_auth_id\",\n", + " \"chain_sequence\",\n", + " \"chain_is_holo\",\n", + " ],\n", + " filters=[\n", + " (\"entry_pdb_id\", \"in\", [\"4agi\", \"7eek\"]),\n", + " (\"chain_receptor_type\", \"==\", \"protein\"),\n", + " ],\n", ")\n", - "ax[1].hist(cluster_sizes.index, weights=cluster_sizes.values, bins=20, log=False)\n", - "ax[1].set_xlabel(\"Cluster Size\")\n", - "ax[1].set_ylabel(\"# Clusters\")" + "chains" ] } ], @@ -1087,9 +194,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.14" + "version": "3.12" } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 5 } diff --git a/docs/examples/3_access_system_files.ipynb b/docs/examples/3_access_system_files.ipynb index 227d0a02e..b9237ec36 100644 --- a/docs/examples/3_access_system_files.ipynb +++ b/docs/examples/3_access_system_files.ipynb @@ -11,7 +11,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "We provide files for all holo PLINDER systems with <6 protein and <6 ligand chains. These can be accessed with the `PlinderSystem` object which also does the work of downloading and extracting only the relevant files if they haven't been downloaded yet. All system files will be extracted into `~/.local/share/plinder/${PLINDER_RELEASE}/${PLINDER_ITERATION}/systems`. The current default is `PLINDER_RELEASE=2024-06` and `PLINDER_ITERATION=v2`." + "`PlinderSystem` provides the files and coordinate views for one ligand system. See {ref}`Structures and reconstruction ` for their provenance and storage." ] }, { @@ -31,7 +31,7 @@ "source": [ "## Ligand\n", "\n", - "The ligands are provided in SDF format in `ligand_sdfs`.\n" + "`canonical_ligand_sdfs` contains the asymmetric-unit SDF for each ligand. `ligand_sdfs` writes copies in the reconstructed biological-assembly coordinates.\n" ] }, { @@ -40,14 +40,14 @@ "metadata": {}, "outputs": [], "source": [ - "plinder_system.ligand_sdfs" + "plinder_system.canonical_ligand_sdfs, plinder_system.ligand_sdfs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "And the corresponding SMILES strings in `smiles`." + "Use `smiles` for the corresponding SMILES strings." ] }, { @@ -70,7 +70,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "The CIF/PDB files of the receptor are stored in `receptor_cif` and `receptor_pdb` and only contain the protein chains of the system." + "`receptor_cif` returns the path to an mmCIF containing the system's receptor chains." ] }, { @@ -79,14 +79,14 @@ "metadata": {}, "outputs": [], "source": [ - "plinder_system.receptor_pdb, plinder_system.receptor_cif" + "plinder_system.receptor_cif" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "We recommend using the CIF file as PDB is an obsoleted format. However, if you must use the PDB file, an additional consideration is that the chains are renamed to single letters, which you can access with the `chain_mapping` attribute.\n" + "`system_cif` includes the selected receptor and ligand chains. Both structure views are written as self-contained PDBx/mmCIF files.\n" ] }, { @@ -95,14 +95,14 @@ "metadata": {}, "outputs": [], "source": [ - "plinder_system.chain_mapping" + "plinder_system.system_cif" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "The FASTA file and sequences of the receptor are stored in `sequences_fasta` and `sequences` respectively. These are the canonical sequences of all protein chains in the system.\n" + "`sequences_fasta` returns the receptor FASTA path, while `sequences` returns the protein sequences by chain.\n" ] }, { @@ -118,11 +118,9 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Linked structures\n", + "## Linked apo chains\n", "\n", - "Where possible, we've linked plinder systems to associated apo structures from the PDB and predicted structures from AFDB. This was done using the same kind of similarity searches used for system clustering except with strict restrictions on the sequence identity and coverage of linked structures.\n", - "\n", - "The `linked_structures` attribute is a pandas DataFrame with information on the links for a system which were both found and additionally scored for conformational difficulty. This additional scoring consists of superposing the found apo or predicted chain to the receptor of the system with global sequence-based alignment, transplanting the ligand to the found structure, and evaluating the resulting protein-ligand complex as though it were a predicted structure for the given system. So, the `linked_structures` DataFrame contains the similarity scores from the alignments as well as the metrics from the evaluation." + "`linked_apo_structures` returns the ranked apo links for a holo ligand system." ] }, { @@ -131,7 +129,8 @@ "metadata": {}, "outputs": [], "source": [ - "link_info = plinder_system.linked_structures" + "linked_system = PlinderSystem(system_id=\"10be__1__1.C__1.A_1.B\")\n", + "link_info = linked_system.linked_apo_structures" ] }, { @@ -142,15 +141,13 @@ "source": [ "link_info[\n", " [\n", - " \"id\",\n", - " \"pocket_fident\",\n", - " \"lddt\",\n", - " \"bb_lddt\",\n", - " \"lddt_lp_ave\",\n", - " \"lddt_pli_ave\",\n", - " \"bisy_rmsd_ave\",\n", - " \"sort_score\",\n", - " \"kind\",\n", + " \"linked_structure_id\",\n", + " \"source_entry_id\",\n", + " \"source_chain_instance\",\n", + " \"rank\",\n", + " \"source_resolution\",\n", + " \"min_pocket_fident\",\n", + " \"min_protein_fident_qcov_weighted_sum\",\n", " ]\n", "]" ] @@ -159,22 +156,24 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "For example, here we can see that \"4uou_B\"\n", - "- has 100% identical residues corresponding to the pocket of the system\n", - "- has a very high lDDT and backbone lDDT scores, indicating that the structure is very similar to the receptor.\n", - "- has a `sort_score` of 2.4, which is the resolution for an apo structure and the plDDT score for a predicted structure.\n", - "\n", - "Indeed the superposition + transplant results show the same story\n", - "- a global superposition puts the ligand in the right place (seen by the `bisy_rmsd` of the ligand pose),\n", - "- the distances between the pocket atoms are similar (seen by the `lddt_lp_ave` metric),\n", - "- and the distances between the ligand and protein atoms are similar (seen by the `lddt_pli_ave` metric).\n", - "\n", - "`get_linked_structure` then gives the file path to the found structure\n", - "\n", - "```python\n", - "plinder_system.get_linked_structure(\"apo\", \"4uou_B\")\n", - "```\n", - "\n" + "`reconstruct_linked_apo()` selects rank 1 by default or accepts a `linked_structure_id`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if link_info.empty:\n", + " print(\"No linked apo chain is available for this system.\")\n", + "else:\n", + " apo_cif = linked_system.reconstruct_linked_apo(overwrite=True)\n", + " selected_cif = linked_system.reconstruct_linked_apo(\n", + " linked_structure_id=link_info.iloc[0][\"linked_structure_id\"],\n", + " overwrite=True,\n", + " )\n", + " print(apo_cif, selected_cif)" ] } ], diff --git a/docs/examples/4_align_mask_crop.ipynb b/docs/examples/4_align_mask_crop.ipynb index bba9fc43f..a6cee989b 100644 --- a/docs/examples/4_align_mask_crop.ipynb +++ b/docs/examples/4_align_mask_crop.ipynb @@ -4,7 +4,9 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Structure abstraction" + "# Atom arrays and ligand mappings\n", + "\n", + "This advanced guide starts from a reconstructed ligand system and shows the in-memory coordinate views used for featurization and structural comparison. For file access and linked apo reconstruction, begin with [Access system files with PlinderSystem](3_access_system_files.ipynb)." ] }, { @@ -13,63 +15,22 @@ "metadata": {}, "outputs": [], "source": [ + "import pandas as pd\n", "from rdkit.Chem.Draw import IPythonConsole\n", "\n", - "IPythonConsole.drawOptions.addAtomIndices = True" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "To enable using systems and linked structure files in training deep learning models, we've implemented a number of useful functions to align, mask, and featurize proteins and ligands.\n", - "\n", - "For this, we convert our `PlinderSystem` to a `Structure` object." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ "from plinder.core import PlinderSystem\n", "\n", - "plinder_system = PlinderSystem(system_id=\"4agi__1__1.C__1.W\")\n", - "\n", - "system_structure = plinder_system.holo_structure" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure" + "IPythonConsole.drawOptions.addAtomIndices = True\n", + "system = PlinderSystem(system_id=\"4agi__1__1.C__1.W\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "- We list all fields and their `FieldInfo` to show which ones are required. `id`, `protein_path` and `protein_sequence` are required. Everything else is optionally. Particularly worth mentioning is the decision to make `list_ligand_sdf_and_input_smiles` optional; this is because ligand will not be availbale in apo and predicted structures.\n", - "- Out of these field `ligand_mols` and `protein_atom_array` is computed within the object if set to default. \n", - "- `ligand_mols` returns a chain-mapped dictionary of of the form:\n", - " ```\n", - " {\n", - " \".\": (\n", - " RDKit 2D mol from template SMILES of type `Chem.Mol`,\n", - " RDKit mol from template SMILES with random 3D conformer of type `Chem.Mol`,\n", - " RDKit mol of solved (holo) ligand structure of type `Chem.Mol`,\n", - " paired stacked arrays (template vs holo) mapping atom order by index of type `tuple[NDArray.int_, NDArray.int_]`\n", - " )\n", + "## Coordinate views\n", "\n", - " }\n", - " ```\n", - "- While `protein_atom_array` returns [biotite AtomArray](https://www.biotite-python.org/latest/apidoc/biotite.structure.AtomArray.html) of the receptor protein structure.\n", - "- `add_ligand_hydrogens` specifies whether to adds hydrogens to ligand\n", - "- `structure_type`: could be `\"holo\"`, `\"apo\"` or `\"pred\"`" + "`PlinderSystem` exposes the receptor and each assembly ligand as Biotite atom arrays. RDKit molecules retain the curated ligand bonds and bond orders." ] }, { @@ -78,75 +39,14 @@ "metadata": {}, "outputs": [], "source": [ - "system_structure.model_fields" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Ligand" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "for name in system_structure.get_properties():\n", - " if \"ligand\" in name:\n", - " print(name)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The ligands are provided using dictionaries.\n", - "\n", - "These dictionaries contain information for each ligand:\n", - "- `input_ligand_templates`: 2D RDKit mols generated from the RDKit canonical SMILES\n", - "- `input_ligand_conformers`: 3D (random) conformers generated for each input mol\n", - "- `input_ligand_conformers_coords`: positional coordintates for 3D conformers\n", - "- `resolved_ligand_mols`: RDKit mols of solved (holo) ligand structures\n", - "- `resolved_ligand_mols_coords`: positional coordintates for holo ligand structures\n", - "- `ligand_template2resolved_atom_order_stacks`: paired stacked arrays (template vs holo) mapping atom order by index\n", - "- `ligand_chain_ordered`: ordered list of all ligands by their keys" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Ligand atom id mapping mapping\n", - "\n", - "Unlike the protein sequence - there is no canonical order to ligand atoms in the molecule.\n", - "It can be further complicated by automorphisms present in the structure due to symmetry, i.e. there is more than one match that is possible between the structures.\n", - "\n", - "This is important when calculating ligand structure loss, as the most optimal atom order can change between the different inference results. Typically, it is accepted to take the atom ordering resulting in the best objective score and use that for the loss calculation.\n", - "\n", - "Occasionally futher ambiguity arises to to part of the ligand structure being unresolved in the holo structure - this can lead to multiple available matches. We use RascalMCES algorithm from RDKit to provide all the possible matches between the atom order in the input structure (from SMILES) to the resolved holo structure.\n", - "\n", - "This is provided as stacks of atom order arrays that reorder the template and holo indices to provide matches. Each stack is a unique order transformation and should be iterated." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.input_ligand_templates[system_structure.ligand_chain_ordered[0]]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.input_ligand_conformers[system_structure.ligand_chain_ordered[0]]" + "pd.Series(\n", + " {\n", + " \"receptor_atoms\": len(system.receptor_structure),\n", + " \"ligand_count\": system.num_ligands,\n", + " \"protein_chain_count\": system.num_proteins,\n", + " \"ligand_atoms\": sum(len(atoms) for atoms in system.ligand_structures.values()),\n", + " }\n", + ")" ] }, { @@ -155,17 +55,17 @@ "metadata": {}, "outputs": [], "source": [ - "system_structure.resolved_ligand_mols[system_structure.ligand_chain_ordered[0]]" + "ligand_chain = next(iter(system.ligand_mols))\n", + "system.ligand_mols[ligand_chain]" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "### Ligand conformer coordinates\n", + "## Protein masks and sequences\n", "\n", - "As you can tell, the input 2D and 3D conformer indices match, but the resolved ligand is different.\n", - "Thus to perform a correct comparison for their coordinates one should use atom order stacks.\n" + "`holo_structure` combines the receptor and ligand views and provides common masks and sequence-derived properties." ] }, { @@ -174,135 +74,15 @@ "metadata": {}, "outputs": [], "source": [ - "(\n", - " input_atom_order_stack,\n", - " holo_atom_order_stack,\n", - ") = system_structure.ligand_template2resolved_atom_order_stacks[\n", - " system_structure.ligand_chain_ordered[0]\n", - "]\n", - "input_atom_order_stack, holo_atom_order_stack" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.input_ligand_conformers_coords[\n", - " system_structure.ligand_chain_ordered[0]\n", - "][input_atom_order_stack]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.resolved_ligand_mols_coords[system_structure.ligand_chain_ordered[0]][\n", - " holo_atom_order_stack\n", - "]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### More complicated examples" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Symmetry in ligand (automorphism) - two ways of pairwise mapping the atom order" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_symmetry_in_ligand = PlinderSystem(\n", - " system_id=\"4v2y__1__1.A__1.E\"\n", - ").holo_structure\n", - "structure_with_symmetry_in_ligand.input_ligand_templates[\n", - " structure_with_symmetry_in_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_symmetry_in_ligand.resolved_ligand_mols[\n", - " structure_with_symmetry_in_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_symmetry_in_ligand.ligand_template2resolved_atom_order_stacks[\n", - " structure_with_symmetry_in_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Symmetry arises due to ligand being partially resolved - there are three template pieces that can be mapped to the resolved ground truth." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_partly_resolved_ligand = PlinderSystem(\n", - " system_id=\"1ngx__1__1.A_1.B__1.E\"\n", - ").holo_structure\n", - "structure_with_partly_resolved_ligand.input_ligand_templates[\n", - " structure_with_partly_resolved_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_partly_resolved_ligand.resolved_ligand_mols[\n", - " structure_with_partly_resolved_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "structure_with_partly_resolved_ligand.ligand_template2resolved_atom_order_stacks[\n", - " structure_with_partly_resolved_ligand.ligand_chain_ordered[0]\n", - "]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Protein" + "structure = system.holo_structure\n", + "pd.Series(\n", + " {\n", + " \"protein_atoms\": len(structure.protein_atom_array),\n", + " \"backbone_atoms\": int(structure.protein_backbone_mask.sum()),\n", + " \"calpha_atoms\": int(structure.protein_calpha_mask.sum()),\n", + " \"protein_chains\": len(structure.protein_chain_ordered),\n", + " }\n", + ")" ] }, { @@ -311,28 +91,24 @@ "metadata": {}, "outputs": [], "source": [ - "for name in system_structure.get_properties():\n", - " if \"protein\" in name:\n", - " print(name)" + "calpha = structure.protein_atom_array[structure.protein_calpha_mask]\n", + "calpha.coord.shape, structure.protein_sequence" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "### Others properties\n", - "This includes:\n", - "- `num_ligands`: Number of ligand chains\n", - "- `smiles`: Ligand smiles dictionary\n", - "- `num_proteins`: Number of protein chains\n" + "`protein_sequence` is the full deposited polymer sequence. `protein_sequence_from_structure` is derived from resolved coordinates, so the two can differ when residues are unresolved." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "### Masking\n", - "The properties `protein_backbone_mask` and `protein_calpha_mask` are boolean masks that can be used to select backbone or calpha atoms from biotite `AtomArray`. The indices of `True` corresponds to backbone or calpha indices." + "## Map canonical ligand atoms to resolved coordinates\n", + "\n", + "A canonical SDF can contain atoms that were not resolved, and molecular symmetry can permit several valid atom correspondences. PLINDER therefore exposes stacks of valid template-to-resolved atom orders rather than assuming a single positional zip." ] }, { @@ -341,15 +117,12 @@ "metadata": {}, "outputs": [], "source": [ - "print(\n", - " \"Total number of atoms:\",\n", - " len(system_structure.protein_atom_array),\n", + "template = structure.input_ligand_templates[ligand_chain]\n", + "resolved = structure.resolved_ligand_mols[ligand_chain]\n", + "template_order, resolved_order = (\n", + " structure.ligand_template2resolved_atom_order_stacks[ligand_chain]\n", ")\n", - "print(\"Number of backbone atoms:\", system_structure.protein_backbone_mask.sum())\n", - "print(\n", - " \"Number of calpha atoms:\",\n", - " system_structure.protein_calpha_mask.sum(),\n", - ")" + "template" ] }, { @@ -358,17 +131,7 @@ "metadata": {}, "outputs": [], "source": [ - "calpha_atom_array = system_structure.protein_atom_array[\n", - " system_structure.protein_calpha_mask\n", - "]\n", - "calpha_atom_array.coord.shape" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "You can also filter by arbitrary properties of the `AtomArray` using the `filter` method. This returns a new `Structure` object." + "resolved" ] }, { @@ -377,9 +140,13 @@ "metadata": {}, "outputs": [], "source": [ - "calpha_structure = system_structure.filter(\n", - " property=\"atom_name\",\n", - " mask=\"CA\",\n", + "pd.Series(\n", + " {\n", + " \"valid_mappings\": len(template_order),\n", + " \"mapped_atoms_per_mapping\": template_order.shape[1],\n", + " \"template_atoms\": template.GetNumAtoms(),\n", + " \"resolved_atoms\": resolved.GetNumAtoms(),\n", + " }\n", ")" ] }, @@ -389,213 +156,21 @@ "metadata": {}, "outputs": [], "source": [ - "calpha_structure.protein_atom_array.coord.shape" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein chain ordered\n", - "This gives a list of protein chains ordered by how they are in the structure" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_chain_ordered" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein chains for all atoms\n", - "The list of chain IDs in the structure. Order of how they appear not kept." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_chains" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein coordinates\n", - "This property gets the 3D positions of each of the atoms in protein molecules" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_coords" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get number of atoms of protein molecule" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_n_atoms" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein structure atom names\n", - "Returns all atoms names the same way they appear in the structure" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_unique_atom_names" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein residue names" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_unique_residue_names" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get protein residues number\n", - "Residue number as they appear in structure" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_unique_residue_ids" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get sequence from protein structure\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_sequence_from_structure" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Note that this is different from the canonical SEQRES sequence due to unresolved terminal residues:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_sequence" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Get tokenized sequence\n", - "Get tensor of sequence converted to integer-based amino acid tokens" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_structure.protein_structure_tokenized_sequence" + "mapping_index = 0\n", + "template_coords = structure.input_ligand_conformers_coords[ligand_chain][\n", + " template_order[mapping_index]\n", + "]\n", + "resolved_coords = structure.resolved_ligand_mols_coords[ligand_chain][\n", + " resolved_order[mapping_index]\n", + "]\n", + "template_coords.shape, resolved_coords.shape" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Linked protein input structures\n", - "\n", - "\n", - "For realistic inference scenarios we need to initialize our protein structures using a linked structure (introduced above). In most cases, these will not be a perfect match to the _holo_ structure - the number of residues, residue numbering, and sometime the sequnce can be different. It's important to be able to match these structures to ensure that we can map between them. \n", - "\n", - "In the example below, we will take a _holo_ structure and it's linked predicted (_pred_) form with different number of residues and match and crop the resulting structures to figure out the correspondence between their residues. For this we use the `align_common_sequence` function of the holo `Structure` object, which aligns two structures based on their shared sequences. It has the following parameters:\n", - "\n", - "```\n", - "other: Structure\n", - " The other structure to align to\n", - "copy: bool\n", - " Whether to make a copy or edit in-place\n", - "remove_differing_atoms: bool\n", - " Whether to remove differing atoms between the two structure\n", - "renumber_residues: bool [False]\n", - " If True, renumber residues in the two structures to match and starting from 1.\n", - " If False, sets the resulting residue indices to the one from the aligned sequence\n", - "remove_differing_annotations: bool [False]\n", - " Whether to remove differing annotations, like b-factor, etc\n", - "```\n", - "In this example, we will match, make copies and crop the structures.\n", - "\n", - ":::{note} To use this function the proteins to be aligned must have the same chain ids. So, we first set the chain id of the predicted structure to that of the holo structure. :::\n", - "\n", - "```python\n", - "plinder_system = PlinderSystem(system_id=\"4cj6__1__1.A__1.B\")\n", - "holo = plinder_system.holo_structure\n", - "predicted = plinder_system.alternate_structures[\"P12271_A\"]\n", - "predicted.set_chain(holo.protein_chain_ordered[0])\n", - "holo_cropped, predicted_cropped = holo.align_common_sequence(predicted)\n", - "predicted_cropped_superposed, raw_rmsd, refined_rmsd = predicted_cropped.superimpose(\n", - " holo_cropped\n", - ")\n", - "```" + "Evaluate every valid row when a metric should be invariant to ligand automorphisms. The mapped coordinate arrays have the same shape even when the canonical and resolved molecules have different total atom counts." ] } ], @@ -606,18 +181,10 @@ "name": "python3" }, "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.14" + "version": "3.12" } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/docs/examples/5_dataset_and_loader.ipynb b/docs/examples/5_dataset_and_loader.ipynb index 4575e55c1..0d88e6864 100644 --- a/docs/examples/5_dataset_and_loader.ipynb +++ b/docs/examples/5_dataset_and_loader.ipynb @@ -1,134 +1,5 @@ { - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Datasets and Dataloaders" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core.loader.dataset import PlinderDataset, get_torch_loader" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "\n", - "`PlinderDataset` provides an interface to interact with _PLINDER_ data as a dataset. It is a subclass of `torch.utils.data.Dataset`, as such subclassing it and extending should be familiar to most users. Flexibility and general applicability is our top concern when designing this interface and `PlinderDataset` allows users to not only define their own split but to also bring their own featurizer.\n", - "It can be initialized with the following parameters\n", - "```\n", - "Parameters\n", - " ----------\n", - " df : pd.DataFrame | None\n", - " the split to use\n", - " split : str\n", - " the split to sample from\n", - " split_parquet_path : str | Path, default=None\n", - " split parquet file\n", - " input_structure_priority : str, default=\"apo\"\n", - " Which alternate structure to proritize\n", - " featurizer: Callable[\n", - " [Structure, int], dict[str, torch.Tensor]\n", - " ] = structure_featurizer,\n", - " Transformation to turn structure to input tensors\n", - " padding_value : int\n", - " Value for padding uneven array\n", - " **kwargs : Any\n", - " Any other keyword args\n", - "```\n", - "\n", - "For an example of how to write your own featurizer see [Featurizer Example](https://github.com/plinder-org/plinder/blob/c36eef9b02823ce572de905c094f6c85c03800ca/src/plinder/core/loader/featurizer.py#L16). The signature is shown below:\n", - "```\n", - "def structure_featurizer(\n", - " structure: Structure, pad_value: int = -100\n", - " ) -> dict[str, Any]:\n", - "```\n", - "The input is a `Structure` object and it returns dictionary of padded tensor features.\n" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - ":::{note}\n", - "This is where you may want to load a `train` dataset, but for the purposes of demonstration - we will start with `val` due to smaller memory footprint, and load only a small subset of systems containing `ATP` as ligand. We also set `use_alternate_structures=False` to prevent downloading and loading alternate structures for the docs.\n", - ":::" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "val_dataset = PlinderDataset(\n", - " split=\"val\",\n", - " filters=[\n", - " (\"system_num_protein_chains\", \"==\", 1),\n", - " (\"ligand_unique_ccd_code\", \"in\", {\"ATP\"}),\n", - " ],\n", - " use_alternate_structures=False,\n", - ")\n", - "len(val_dataset)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "val_data = val_dataset[1]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "val_loader = get_torch_loader(val_dataset)\n", - "for data in val_loader:\n", - " test_torch = data\n", - " break" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "test_torch.keys()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "test_torch[\"system_ids\"]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "for k, v in test_torch[\"features_and_coords\"].items():\n", - " print(k, v.shape)" - ] - } - ], + "cells": [], "metadata": { "kernelspec": { "display_name": "Python 3", @@ -136,18 +7,10 @@ "name": "python3" }, "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.14" + "version": "3.12" } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/docs/examples/6_custom_split.ipynb b/docs/examples/6_custom_split.ipynb deleted file mode 100644 index d5e8e8ea1..000000000 --- a/docs/examples/6_custom_split.ipynb +++ /dev/null @@ -1,652 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Custom Split Example\n", - "\n", - "Contributed by [Franz Gรถrlich](https://github.com/frgoe003).\n", - "\n", - "Import core libraries:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from pathlib import Path\n", - "import plinder \n", - "\n", - "from plinder.data.splits import (\n", - " split,\n", - " get_default_config,\n", - ")\n", - "from plinder.core.scores import query_index\n", - "\n", - "plinder_cfg = plinder.core.get_config()\n", - "plinder_local_storage = plinder_cfg.data.plinder_dir" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Split Config" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "First, let's modify the split config. We will first get the default config using `get_default_config()` and then change some of the parameters." - ] - }, - { - "cell_type": "code", - "execution_count": 26, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Validation set size: 1000\n", - "Test set size: 1000\n", - "Minimum size of each cluster in the validation set: 30\n" - ] - } - ], - "source": [ - "cfg = get_default_config() \n", - "print(f'Validation set size: {cfg.split.num_val}')\n", - "print(f'Test set size: {cfg.split.num_test}')\n", - "print(f'Minimum size of each cluster in the validation set: {cfg.split.min_val_cluster_size}')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Since we reduced the total number of samples, let's also reduce the minimum validation set cluster size, so we avoid removing to many systems.
All configs can be found [here](https://plinder-org.github.io/plinder/dataset.html#splits-splits)" - ] - }, - { - "cell_type": "code", - "execution_count": 27, - "metadata": {}, - "outputs": [], - "source": [ - "cfg.split.num_test = 500 # Reduce the max size of the test set\n", - "cfg.split.num_val = 500 # Reduce the max size of the validation set\n", - "cfg.split.min_val_cluster_size = 5 # Reduce the minimum required size of each cluster in the validation set" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Custom Dataset" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Let's generate a custom dataset that we want to resplit. First, let's load the plindex and then create a custom dataset." - ] - }, - { - "cell_type": "code", - "execution_count": 28, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2024-10-25 11:14:50,015 | plinder.core.utils.cpl.download_paths:24 | INFO : runtime succeeded: 0.53s\n", - "2024-10-25 11:14:51,601 | plinder.core.utils.cpl.download_paths:24 | INFO : runtime succeeded: 0.55s\n" - ] - } - ], - "source": [ - "cols_of_interest = [\n", - " \"system_id\",\n", - " \"entry_pdb_id\",\n", - " \"ligand_ccd_code\",\n", - " \"ligand_binding_affinity\",\n", - " \"ligand_is_proper\",\n", - " \"ligand_molecular_weight\",\n", - " \"system_has_binding_affinity\",\n", - "]\n", - "custom_df = query_index(\n", - " columns=cols_of_interest, splits=[\"train\", \"val\", \"test\", \"removed\"] \n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 29, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "(567394, 8)" - ] - }, - "execution_count": 29, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "custom_df.shape" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Let's filter every system out that doesn't have a binding affinity `system_has_binding_affinity`, ions and artifacts `ligand_is_proper` and ligands with a molecular weight of less than 400 g/mol `ligand_molecular_weight`." - ] - }, - { - "cell_type": "code", - "execution_count": 30, - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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" - ], - "text/plain": [ - " system_id entry_pdb_id ligand_ccd_code \\\n", - "20 2grt__1__1.A_2.A__1.C 2grt GDS \n", - "22 2grt__1__1.A_2.A__2.C 2grt GDS \n", - "74 8gr9__1__1.A_1.B__1.C_1.J 8gr9 COA \n", - "85 1grn__1__1.A_1.B__1.C_1.D_1.E 1grn GDP \n", - "\n", - " ligand_binding_affinity ligand_is_proper ligand_molecular_weight \\\n", - "20 6.079633 True 612.151962 \n", - "22 6.079633 True 612.151962 \n", - "74 5.465907 True 767.115209 \n", - "85 3.428291 True 443.024330 \n", - "\n", - " system_has_binding_affinity split \n", - "20 True train \n", - "22 True train \n", - "74 True removed \n", - "85 True train " - ] - }, - "execution_count": 30, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "custom_df = custom_df[\n", - " (custom_df[\"ligand_is_proper\"] == True) &\n", - " (custom_df[\"system_has_binding_affinity\"] == True) &\n", - " (custom_df[\"ligand_molecular_weight\"] > 400)\n", - "]\n", - "custom_df.head(4)" - ] - }, - { - "cell_type": "code", - "execution_count": 31, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "(36247, 8)" - ] - }, - "execution_count": 31, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "custom_df.shape" - ] - }, - { - "cell_type": "code", - "execution_count": 32, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "split\n", - "train 25610\n", - "removed 10483\n", - "val 92\n", - "test 62\n", - "Name: count, dtype: int64" - ] - }, - "execution_count": 32, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "custom_df['split'].value_counts()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Resplitting the Dataset" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We see that we end up with only 92 systems in our validation set and 62 in our test set. We also have over 10k removed systems. Let's resplit the dataset and see how the new split looks like." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "__NOTE__: resplitting the dataset requires a lot of memory and might only be feasible on a HPC cluster." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "(33047, 13)" - ] - }, - "execution_count": 33, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "data_dir = Path(plinder_local_storage)\n", - "custom_systems = set(custom_df['system_id'].unique())\n", - "split_name = 'custom_1'\n", - "\n", - "new_split_df = split(\n", - " data_dir=data_dir,\n", - " cfg=cfg, # here we use the modified config from earlier\n", - " relpath=split_name,\n", - " selected_systems=custom_systems \n", - ")\n", - "new_split_df.shape" - ] - }, - { - "cell_type": "code", - "execution_count": 34, - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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" - ], - "text/plain": [ - " system_id uniqueness split cluster \\\n", - "0 10gs__1__1.A_1.B__1.C 10gs__A_B__C_c101993 train c62 \n", - "1 10gs__1__1.A_1.B__1.E 10gs__A_B__E_c101949 train c62 \n", - "2 19gs__1__1.A_1.B__1.C_1.D 19gs__A_B__C_D_c147080 train c62 \n", - "3 19gs__1__1.A_1.B__1.F_1.G 19gs__A_B__F_G_c101954 train c62 \n", - "\n", - " cluster_for_val_split system_pass_validation_criteria \\\n", - "0 c0 True \n", - "1 c0 True \n", - "2 c0 False \n", - "3 c0 False \n", - "\n", - " system_pass_statistics_criteria system_proper_num_ligand_chains \\\n", - "0 True 1 \n", - "1 True 1 \n", - "2 True 2 \n", - "3 True 2 \n", - "\n", - " system_proper_num_pocket_residues system_proper_num_interactions \\\n", - "0 24 15 \n", - "1 24 13 \n", - "2 30 12 \n", - "3 30 14 \n", - "\n", - " system_proper_ligand_max_molecular_weight system_has_binding_affinity \\\n", - "0 473.162057 True \n", - "1 473.162057 True \n", - "2 787.630334 True \n", - "3 787.630334 True \n", - "\n", - " system_has_apo_or_pred \n", - "0 False \n", - "1 False \n", - "2 False \n", - "3 False " - ] - }, - "execution_count": 34, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "new_split_df.head(4)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Visualizing the new Split" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Now that we have our first custom split, let's use the `SplitPropertiesPlotter` to visualize the new split." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core.split.plot import SplitPropertiesPlotter" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plotter = SplitPropertiesPlotter.from_files(\n", - " data_dir = Path(plinder_local_storage),\n", - " split_file = Path(f'{plinder_local_storage}/splits/split_{split_name}.parquet'),\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This will create a folder `split_plots` in the current working directory with the following plots:" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/split_proportions.png`\n", - "![split_proportions.png](./split_plots/chain_composition.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/chain_composition.png`\n", - "![chain_composition.png](./split_plots/chain_composition.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/domain_classifications.png`\n", - "![domain_classifications.png](./split_plots/domain_classifications.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/ligand_types.png`\n", - "![ligand_types.png](./split_plots/ligand_types.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/molecular_descriptors.png`\n", - "![molecular_descriptors.png](./split_plots/molecular_descriptors.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/priorities.png`\n", - "![priorities.png](./split_plots/priorities.png)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`split_plots/plinder_clusters.png`\n", - "![plinder_clusters.png](./split_plots/plinder_clusters.png)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "MPT_env", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.3" - }, - "mystnb": { - "execution_mode": "off" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/docs/examples/custom_scoring.ipynb b/docs/examples/custom_scoring.ipynb new file mode 100644 index 000000000..ffde8f4b0 --- /dev/null +++ b/docs/examples/custom_scoring.ipynb @@ -0,0 +1,238 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Search PLINDER with your structures and sequences\n", + "\n", + "`search()` finds similar proteins, ligand pockets and protein interfaces in PLINDER. Supply an input table for ligand-containing structures, or a FASTA file or structure folder for ligand-free queries." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Input requirements\n", + "\n", + "Search and evaluation share a table with `input_id`, `structure_path`, and optional `ligand_path` columns. Evaluation adds `reference_id`. See the {ref}`input table reference ` for details.\n", + "\n", + "Use an assembled PDB/mmCIF receptor with one or more ligand SDFs, or a complete mmCIF containing the ligand coordinates and chemistry. The SDFs must use the receptor's coordinate frame.\n", + "\n", + "For ligand-free queries, pass a FASTA file, a structure file, or a folder of PDB/mmCIF structures directly." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "from pathlib import Path\n", + "\n", + "import pandas as pd\n", + "\n", + "from plinder.core import PlinderSystem, PlinderRelease\n", + "from plinder.core.scores import (\n", + " CustomProteinSearchConfig,\n", + " search,\n", + ")\n", + "\n", + "release_path = os.environ.get(\"PLINDER_DATA_DIR\")\n", + "release_path = Path(release_path) if release_path else None\n", + "input_cif = (\n", + " Path(os.environ[\"PLINDER_CUSTOM_CIF\"])\n", + " if \"PLINDER_CUSTOM_CIF\" in os.environ\n", + " else PlinderSystem(\n", + " system_id=\"4agi__1__1.C__1.W\",\n", + " release=PlinderRelease(data_dir=release_path),\n", + " ).receptor_cif\n", + ")\n", + "work_dir = Path(\n", + " os.environ.get(\"PLINDER_CUSTOM_WORK_DIR\", \"custom_scoring_example\")\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Run a small receptor-only example\n", + "\n", + "The example rebuilds a PLINDER receptor mmCIF when `PLINDER_CUSTOM_CIF` is not set. `plinder_entry_ids` limits the comparison to receptor and interface proteins from the selected entries; omit it to search all PLINDER proteins.\n", + "\n", + "`mode=\"pockets\"` searches protein and pocket features. Use `mode=\"interfaces\"` for protein interfaces, `mode=\"ligands\"` for ligand comparisons, or `mode=\"both\"` for both. The default `mode=\"auto\"` selects applicable features." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "%%capture\n", + "result = search(\n", + " input_cif,\n", + " output_dir=work_dir,\n", + " release=PlinderRelease(data_dir=release_path),\n", + " mode=\"pockets\",\n", + " backends=(\"mmseqs\",),\n", + " plinder_entry_ids=[\"4agi\"],\n", + " search_config=CustomProteinSearchConfig(max_seqs=25),\n", + " threads=2,\n", + " store_aligned_pocket_residues=True,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "protein_scores = pd.read_parquet(result.protein_scores)\n", + "residue_pairs = pd.read_parquet(result.aligned_pocket_residues)\n", + "{\n", + " \"protein_score_rows\": len(protein_scores),\n", + " \"aligned_pocket_residue_rows\": len(residue_pairs),\n", + " \"ligand_scores_written\": result.ligand_scores is not None,\n", + " \"interface_scores_written\": result.interface_scores is not None,\n", + "}" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Protein scoring is oriented from each PLINDER receptor and ligand pocket to a custom protein chain. `pocket_fident` is therefore the percentage of PLINDER pocket residues that align to identical residues in the custom chain." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pocket_scores = protein_scores.loc[\n", + " protein_scores[\"metric\"].astype(str).eq(\"pocket_fident\"),\n", + " [\n", + " \"query_system\",\n", + " \"query_ligand_id\",\n", + " \"target_system\",\n", + " \"protein_mapping\",\n", + " \"source\",\n", + " \"similarity\",\n", + " ],\n", + "].head()\n", + "pocket_scores" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "When aligned pocket residues are requested, each row records a PLINDER pocket residue and the custom residue selected by the chain mapping and search source used for the reported score." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "residue_pairs[[\n", + " \"plinder_system_id\",\n", + " \"plinder_chain_instance\",\n", + " \"plinder_residue_number\",\n", + " \"custom_structure_id\",\n", + " \"custom_chain_asym_id\",\n", + " \"custom_residue_number\",\n", + " \"residue_identical\",\n", + "]].head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Search ligand poses\n", + "\n", + "Each SDF supplies its own ligand chemistry and coordinates. Put the receptor path and ligand path in the same input row, and repeat the input ID for additional ligands." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def search_ligand_model(receptor_path, ligand_path):\n", + " inputs = pd.DataFrame([{\n", + " \"input_id\": \"model_1\",\n", + " \"structure_path\": str(receptor_path),\n", + " \"ligand_path\": str(ligand_path),\n", + " }])\n", + " return search(\n", + " inputs, output_dir=\"ligand_search\", mode=\"ligands\",\n", + " )\n", + "\n", + "\n", + "# Examples:\n", + "# search_ligand_model(\"receptor.pdb\", \"pose.sdf\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Compare protein sequences\n", + "\n", + "Protein sequences can be searched without coordinates. This MMseqs route writes protein scores, ligand-pocket links, the best link per input sequence, and optionally the aligned pocket residues." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def search_sequences(fasta_path):\n", + " return search(\n", + " Path(fasta_path),\n", + " output_dir=Path(fasta_path).with_suffix(\"\") / \"plinder_search\",\n", + " threads=8,\n", + " store_aligned_pocket_residues=True,\n", + " )" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For several ligand-free coordinate files, use `search(\"models/\", output_dir=\"search_results\")`. Search uses the first coordinate model as the supplied assembly." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.13" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/docs/examples/evaluation.ipynb b/docs/examples/evaluation.ipynb new file mode 100644 index 000000000..1785a3c92 --- /dev/null +++ b/docs/examples/evaluation.ipynb @@ -0,0 +1,306 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "evaluation-00", + "metadata": {}, + "source": [ + "# Evaluate ligand poses and protein interfaces\n", + "\n", + "Compare predictions with PLINDER references using OpenStructure, and check ligand plausibility with PoseBusters.\n", + "\n", + "Evaluate two Boltz predictions for the 8c3u proteinโ€“ligand complex from [Runs N' Poses](https://github.com/plinder-org/runs-n-poses) and a GeoDock prediction for the 2e31 protein interface from [PINDER's evaluation tutorial](https://github.com/pinder-org/pinder/blob/main/examples/pinder-eval.ipynb)." + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-01", + "metadata": {}, + "source": [ + "## Set up\n", + "\n", + "Install OpenStructure 2.12.0 or newer and the evaluation extra in your notebook environment:\n", + "\n", + "```bash\n", + "conda install -c conda-forge -c bioconda 'openstructure>=2.12.0'\n", + "pip install 'plinder[eval]'\n", + "```\n", + "\n", + "The `ost` command must be on your `PATH`. Set `PLINDER_DATA_DIR` to use a local release; otherwise PLINDER uses the configured release. The [evaluation reference](../evaluation.md) describes the options and output files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-02", + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import tempfile\n", + "from pathlib import Path\n", + "from urllib.request import urlretrieve\n", + "\n", + "import yaml\n", + "import pandas as pd\n", + "\n", + "from plinder.core import PlinderRelease\n", + "from plinder.eval import evaluate_predictions\n", + "\n", + "data_dir = os.environ.get(\"PLINDER_DATA_DIR\")\n", + "release = PlinderRelease(data_dir=Path(data_dir)) if data_dir else PlinderRelease()\n", + "work_dir = Path(\n", + " os.environ.get(\"PLINDER_EVAL_WORK_DIR\")\n", + " or tempfile.mkdtemp(prefix=\"plinder-evaluation-\")\n", + ").resolve()\n", + "predictions = work_dir / \"predictions\"\n", + "work_dir" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-03", + "metadata": {}, + "source": [ + "## Choose prediction files\n", + "\n", + "Search and evaluation share an input table with `input_id`, `structure_path`, and optional `ligand_path`. Evaluation adds a `reference_id`: a ligand-system ID, an interface ID, or a PDB ID. The {ref}`evaluation reference ` describes the columns and folder alternative.\n", + "\n", + "```text\n", + "predictions/\n", + "โ”œโ”€โ”€ /\n", + "โ”‚ โ”œโ”€โ”€ boltz_seed_1372115236.cif\n", + "โ”‚ โ””โ”€โ”€ boltz_seed_555476360.cif\n", + "โ””โ”€โ”€ /\n", + " โ””โ”€โ”€ geodock_model_1.pdb\n", + "```\n", + "\n", + "For your own models, use the same folder layout and skip this example-data setup. Interface evaluation accepts PDB or mmCIF files. For ligand evaluation, pair a receptor `model.pdb` or `model.cif` with `model.sdf`, or a `model.ligands/` folder containing one SDF per ligand. Each prediction then carries its own ligand chemistry and coordinates.\n", + "\n", + "Complete-mmCIF predictions are also supported, as shown with the two Boltz models below. Their input YAML provides the ligand SMILES." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-04", + "metadata": {}, + "outputs": [], + "source": [ + "system_id = \"8c3u__1__1.A__1.C\"\n", + "revision = \"78bfe19e15b086e39de4e03f30142e0dcb38beb0\"\n", + "example_url = f\"https://raw.githubusercontent.com/plinder-org/runs-n-poses/{revision}/examples\"\n", + "ligand_folder = predictions / system_id\n", + "ligand_folder.mkdir(parents=True, exist_ok=True)\n", + "\n", + "for seed in (1372115236, 555476360):\n", + " model = ligand_folder / f\"boltz_seed_{seed}.cif\"\n", + " if not model.is_file():\n", + " urlretrieve(\n", + " f\"{example_url}/outputs/boltz/{system_id}/{seed}/\"\n", + " \"boltz_results_input/predictions/input/input_model_0.cif\",\n", + " model,\n", + " )\n", + "\n", + "input_yaml = work_dir / \"boltz_input.yaml\"\n", + "if not input_yaml.is_file():\n", + " urlretrieve(f\"{example_url}/inputs/boltz/{system_id}/input.yaml\", input_yaml)\n", + "boltz_input = yaml.safe_load(input_yaml.read_text())\n", + "ligand_smiles = next(\n", + " item[\"ligand\"][\"smiles\"] for item in boltz_input[\"sequences\"] if \"ligand\" in item\n", + ")\n", + "\n", + "interface_id = \"2e31__1__1.A--1.B\"\n", + "interface_folder = predictions / interface_id\n", + "interface_folder.mkdir(parents=True, exist_ok=True)\n", + "\n", + "pinder_revision = \"20487ac403516f453d8be1b0bdc07a9f7a77d9df\"\n", + "pinder_id = \"2e31__A1_Q80UW2--2e31__B1_P63208\"\n", + "geodock_pdb = interface_folder / \"geodock_model_1.pdb\"\n", + "if not geodock_pdb.is_file():\n", + " urlretrieve(\n", + " f\"https://raw.githubusercontent.com/pinder-org/pinder/{pinder_revision}/\"\n", + " f\"tests/test_data/method_eval/geodock/{pinder_id}/holo_decoys/model_1.pdb\",\n", + " geodock_pdb,\n", + " )\n", + "\n", + "input_table = pd.DataFrame([\n", + " {\n", + " \"input_id\": path.stem,\n", + " \"structure_path\": str(path.resolve()),\n", + " \"reference_id\": path.parent.name,\n", + " }\n", + " for path in sorted(predictions.glob(\"*/*\")) if path.is_file()\n", + "])\n", + "input_table" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-05", + "metadata": {}, + "source": [ + "## Evaluate the predictions\n", + "\n", + "One call evaluates both kinds of prediction. Choose `mode=\"ligands\"` or `mode=\"interfaces\"` for just one kind. `num_workers` limits the number of predictions processed at once.\n", + "\n", + "By default, ligand results cover proper **reference** ligands. Set `include_all_ligands=True` to include reference ions and artifacts too.\n", + "\n", + "The two Boltz predictions share the same ligand, so pass its SMILES as `ligand_smiles={\"LIG\": ligand_smiles}`. A SMILES must follow the CIF heavy-atom order. With complete-mmCIF inputs, `ligand_ccd_codes` supplies CCD templates and `ligand_chains=[\"B\"]` selects a peptide ligand by its label asym ID. For receptor + SDF inputs, the SDF files supply the chemistry." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-06", + "metadata": {}, + "outputs": [], + "source": [ + "results = evaluate_predictions(\n", + " input_table,\n", + " output_dir=work_dir / \"results\",\n", + " release=release,\n", + " mode=\"both\",\n", + " num_workers=2,\n", + " ligand_smiles={\"LIG\": ligand_smiles},\n", + ")\n", + "\n", + "display(results[\"failures\"])\n", + "assert results[\"failures\"].empty, \"Inspect the errors and tool logs before interpreting results.\"" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-07", + "metadata": {}, + "source": [ + "## Read ligand results\n", + "\n", + "Each row represents one reference ligand and one prediction. `rmsd` is the binding-site-superposed, symmetry-corrected ligand RMSD; `bb_rmsd` describes the backbone fit, `lddt_lp` the local binding-site structure, and `lddt_pli` the proteinโ€“ligand contacts. Lower RMSD is better; lDDT values range from zero to one.\n", + "\n", + "`status=\"success\"` means the comparison completed. Both Boltz examples here have a large ligand RMSD. A missing or unassigned reference ligand has a row with unavailable metrics and an unassigned reason." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-08", + "metadata": {}, + "outputs": [], + "source": [ + "ligands = results[\"ligands\"]\n", + "ligands[\n", + " [\n", + " \"prediction\", \"ligand_id\", \"status\",\n", + " \"rmsd\", \"bb_rmsd\", \"lddt_lp\", \"lddt_pli\",\n", + " \"rmsd_unassigned\", \"lddt_pli_unassigned\",\n", + " ]\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-09", + "metadata": {}, + "source": [ + "## Attach PoseBusters checks\n", + "\n", + "PoseBusters checks all candidate predicted ligands. To attach those checks to a reference-ligand result, use the predicted ligand selected by the metric you are analysing. RMSD and lDDT-PLI can choose different assignments.\n", + "\n", + "Below, the join follows `rmsd_model_ligand`. For lDDT-PLI, use `lddt_pli_model_ligand` instead. PoseBusters uses each prediction's own receptor coordinates. Failed checks appear as `False`; PoseBusters fields for missing ligands are empty." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-10", + "metadata": {}, + "outputs": [], + "source": [ + "checks = results[\"posebusters\"][\n", + " [\n", + " \"prediction\", \"model_ligand\", \"sanitization\",\n", + " \"internal_steric_clash\", \"minimum_distance_to_protein\",\n", + " ]\n", + "]\n", + "ligands_with_checks = ligands.merge(\n", + " checks,\n", + " left_on=[\"prediction\", \"rmsd_model_ligand\"],\n", + " right_on=[\"prediction\", \"model_ligand\"],\n", + " how=\"left\",\n", + " validate=\"many_to_one\",\n", + ")\n", + "ligands_with_checks[\n", + " [\n", + " \"prediction\", \"ligand_id\", \"rmsd_model_ligand\", \"rmsd\",\n", + " \"sanitization\", \"internal_steric_clash\", \"minimum_distance_to_protein\",\n", + " ]\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-11", + "metadata": {}, + "source": [ + "## Read interface results\n", + "\n", + "OST maps the GeoDock model's chains `R` and `L` to reference chains `1.A` and `1.B`.\n", + "\n", + "`ilddt` describes local agreement at the interface; QS-score describes assembly agreement. Use `dockq_ave_full` or `dockq_wave_full` when comparing predictions that may have missing chains: these include the penalty for unmapped reference interfaces." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "evaluation-12", + "metadata": {}, + "outputs": [], + "source": [ + "results[\"interfaces\"][\n", + " [\n", + " \"prediction\", \"system_id\", \"status\", \"lddt\", \"ilddt\",\n", + " \"qs_global\", \"qs_best\", \"dockq_ave_full\", \"dockq_wave_full\",\n", + " ]\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-13", + "metadata": {}, + "source": [ + "Access reference-ligand assignments in `results[\"ligands\"]` using `rmsd_model_ligand` and `lddt_pli_model_ligand`, with reasons for unmatched ligands in `rmsd_unassigned` and `lddt_pli_unassigned`." + ] + }, + { + "cell_type": "markdown", + "id": "evaluation-15", + "metadata": {}, + "source": [ + "Reload saved tables with pandas, for example `pd.read_parquet(work_dir / \"results\" / \"ligands.parquet\")`." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/examples/index.md b/docs/examples/index.md index e77931f06..9555b3e2b 100644 --- a/docs/examples/index.md +++ b/docs/examples/index.md @@ -1,12 +1,59 @@ -# Examples +# Guides -The following examples show advanced applications of *PLINDER* to real world problems. -Although they address a specific question, they can be easily adapted to use them for -your own purposes. +The notebooks are arranged by task so that release discovery, structure work, +and similarity analysis can be learned independently. -:::{toctree} +## Data access + +Start here when working directly with the release tables and files. + +```{toctree} +:maxdepth: 1 + +2_query_filter_index +``` + +## Structures + +Reconstruct ligand systems and linked apo chains, then work with atom arrays, +masks, sequences, and ligand atom mappings. + +```{toctree} +:maxdepth: 1 + +3_access_system_files +protein_interfaces +4_align_mask_crop +``` + +## Similarity and search + +Inspect similarity scores and representative covers, or compare +custom structures and protein sequences with PLINDER. + +```{toctree} +:maxdepth: 1 + +similarity_and_representatives +custom_scoring +``` + +## Evaluation + +Compare predicted ligand poses and protein interfaces with known references. + +```{toctree} +:maxdepth: 1 + +evaluation +``` + +## Offline access + +Download a local copy when you need to work without internet access. + +```{toctree} :maxdepth: 1 -:glob: -./* -::: +1_download +``` diff --git a/docs/examples/protein_interfaces.ipynb b/docs/examples/protein_interfaces.ipynb new file mode 100644 index 000000000..efaf6c37e --- /dev/null +++ b/docs/examples/protein_interfaces.ipynb @@ -0,0 +1,129 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Work with protein interfaces\n", + "\n", + "Start from a selected interface ID and rebuild its two-chain coordinate view. Use [Query the release tables](2_query_filter_index.ipynb) to select interfaces and {ref}`Protein interfaces ` for the column definitions." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import biotite.structure as struc\n", + "import pandas as pd\n", + "\n", + "from plinder.core import PlinderInterface" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Rebuild one interface\n", + "\n", + "`PlinderInterface` expands the two selected assembly-chain instances from the source mmCIF revision recorded by the release." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "interface = PlinderInterface(system_id=\"7cm8__1__1.A--2.A\")\n", + "interface" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pd.DataFrame(\n", + " {\n", + " \"chain\": interface.chains,\n", + " \"full_sequence_length\": [\n", + " len(interface.sequences[chain]) for chain in interface.chains\n", + " ],\n", + " \"resolved_atom_count\": [\n", + " len(interface.chain_structures[chain]) for chain in interface.chains\n", + " ],\n", + " }\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`sequences` contains the full deposited polymer sequences; coordinate arrays contain only resolved atoms." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Interface residues and coordinate views\n", + "\n", + "The residue masks are defined over the complete two-chain `atom_array`. Their keys match the assembly-chain IDs in `interface_annotations`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "summary = []\n", + "for chain, mask in interface.interface_residue_masks.items():\n", + " atoms = interface.atom_array[mask]\n", + " summary.append(\n", + " {\n", + " \"chain\": chain,\n", + " \"interface_residues\": struc.get_residue_count(atoms),\n", + " \"interface_atoms\": len(atoms),\n", + " }\n", + " )\n", + "pd.DataFrame(summary)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(f\"Two-chain atoms: {len(interface.atom_array):,}\")\n", + "print(f\"Interface atoms: {len(interface.interface_structure):,}\")\n", + "print(f\"Reconstructed mmCIF: {interface.interface_cif}\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`interface_cif` is a `pathlib.Path`; `atom_array`, the values of `chain_structures`, and `interface_structure` are Biotite `AtomArray` objects. The written mmCIF is self-contained and contains only the selected interface chains." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "name": "python", + "version": "3.12" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/docs/examples/similarity_and_representatives.ipynb b/docs/examples/similarity_and_representatives.ipynb new file mode 100644 index 000000000..b52decf4c --- /dev/null +++ b/docs/examples/similarity_and_representatives.ipynb @@ -0,0 +1,207 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Similarity scores and representative covers\n", + "\n", + "Compare ligands and protein interfaces, explore similarity scores, and find representative clusters. {ref}`Similarity scores ` defines the metrics and files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "\n", + "from plinder.core import PlinderRelease, query_table\n", + "from plinder.core.scores import (\n", + " reconstruct_interface_similarity_scores,\n", + " reconstruct_similarity_scores,\n", + ")\n", + "\n", + "release = PlinderRelease()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ligand_system_id = \"4agi__1__1.C__1.R\"\n", + "ligand_id = \"4agi__1__1.R\"\n", + "interface_id = \"7cm8__1__1.A--2.A\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Compare ligand similarities\n", + "\n", + "`reconstruct_similarity_scores()` reads the files needed for the requested query and target IDs. This example uses a one-pair self-comparison to keep execution small." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ligand_scores = reconstruct_similarity_scores(\n", + " query_system_ids=[ligand_system_id],\n", + " target_system_ids=[ligand_system_id],\n", + " query_ligand_ids=[ligand_id],\n", + " target_ligand_ids=[ligand_id],\n", + ")\n", + "ligand_scores" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For larger neighborhoods, read selected columns and rows from the complete ligand score table." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def read_ligand_neighborhood(system_id, ligand_id):\n", + " return pd.read_parquet(\n", + " release.fetch(\"ligand_similarity_scores\"),\n", + " columns=[\n", + " \"query_system\",\n", + " \"query_ligand_id\",\n", + " \"target_system\",\n", + " \"target_ligand_id\",\n", + " \"pocket_qcov\",\n", + " \"pocket_fident_qcov\",\n", + " \"pli_qcov\",\n", + " \"sucos_shape\",\n", + " ],\n", + " filters=[\n", + " (\"query_system\", \"==\", system_id),\n", + " (\"query_ligand_id\", \"==\", ligand_id),\n", + " ],\n", + " )" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Compare protein-interface similarities\n", + "\n", + "The interface API likewise accepts selected query and target IDs." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "interface_scores = reconstruct_interface_similarity_scores(\n", + " query_interface_ids=[interface_id],\n", + " target_interface_ids=[interface_id],\n", + ")\n", + "interface_scores" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Representative covers\n", + "\n", + "Request cover columns through `query_table()` just like annotation columns. {ref}`Representative covers ` describes their construction and long-form files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pocket_cover = \"pocket_qcov__70__ligand__directed_set_cover\"\n", + "ligand_cover = query_table(\n", + " columns=[\n", + " \"system_id\",\n", + " \"ligand_id\",\n", + " pocket_cover,\n", + " f\"{pocket_cover}__is_centroid\",\n", + " ],\n", + " filters=[(\"ligand_id\", \"==\", ligand_id)],\n", + ")\n", + "ligand_cover.T" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "interface_cover = query_table(\n", + " \"interface_annotations\",\n", + " columns=[\n", + " \"system_id\",\n", + " \"interface_qcov__70__directed_set_cover\",\n", + " ],\n", + " filters=[(\"system_id\", \"==\", interface_id)],\n", + ")\n", + "interface_cover.T" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Matched molecular pairs\n", + "\n", + "Use `ligand_mmp_pairs` to look up transformations involving the selected ligand chemistry." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "smiles_id = query_table(\n", + " columns=[\"ligand_smiles_id\"],\n", + " filters=[(\"ligand_id\", \"==\", ligand_id)],\n", + ").iloc[0, 0]\n", + "mmp_neighbors = query_table(\n", + " \"ligand_mmp_pairs\",\n", + " filters=[[\n", + " (\"ligand_smiles_id_1\", \"==\", smiles_id),\n", + " (\"ligand_smiles_id_2\", \"==\", smiles_id),\n", + " ]],\n", + ")\n", + "mmp_neighbors.head()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "name": "python", + "version": "3.12" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/docs/index.md b/docs/index.md index 18df30dce..ee8714b43 100644 --- a/docs/index.md +++ b/docs/index.md @@ -5,82 +5,86 @@ html_theme.sidebar_secondary.remove: true # PLINDER documentation - ![plinder](/static/assets/general/plinder_logo.png){w=40em align=center} -**PLINDER**, short for **p**rotein **l**igand **in**teractions **d**ataset and -**e**valuation **r**esource, is a comprehensive, annotated, high quality dataset and -resource for training and evaluation of protein-ligand docking algorithms: +**PLINDER** is the **Protein & Ligand INteraction Dataset and Evaluation +Resource**: a comprehensive, annotated, high-quality resource for training and +evaluating protein-ligand and protein-protein structure models. -- \> 400k PLI systems across > 11k SCOP domains and > 50k unique small molecules -- 500+ annotations for each system, including protein and ligand properties, quality, - matched molecular series and more +- 611,930 proteinโ€“ligand systems, 803,190 proper ligands, and 3,811,623 proteinโ€“protein interfaces +- Ligand and protein-interface annotations plus compact entry, chain, and representative tables - Automated curation pipeline to keep up with the PDB -- 14 PLI metrics and over 20 billion similarity scores -- Unbound \(_apo_\) and _predicted_ Alphafold2 structures linked to _holo_ systems -- _train-val-test_ splits and ability to tune splitting based on the learning task -- Robust evaluation harness to simplify and standard performance comparison between models. - +- Reusable ligand, pocket, and protein-interface similarities and representative assignments +- Ranked deposited apo protein chains linked to holo ligands and protein-interface sides +- Python APIs for release queries, coordinate reconstruction, and custom scoring -::::::{grid} 1 1 2 2 +::::::{grid} 1 2 3 3 -:::::{grid-item-card} +:::::{grid-item-card} Getting started :link: tutorial/dataset :link-type: doc +:class-card: home-card -::::{grid} 2 + -:::{grid-item} -:columns: 3 -:class: main-button - -::: +Install PLINDER, select a release, and continue to the runnable guides. +::::: -:::{grid-item} -:columns: 9 -**Dataset access** +:::::{grid-item-card} Data access +:link: examples/2_query_filter_index +:link-type: doc +:class-card: home-card -Access the PLI systems and their annotations directly via the files -::: -:::: + + +Query columns across the ligand, interface, +entry, chain, and representative tables. ::::: +:::::{grid-item-card} Structures +:link: examples/3_access_system_files +:link-type: doc +:class-card: home-card + + + +Work with ligand systems, linked apo chains, protein interfaces, atom masks, +and self-contained mmCIF files. +::::: -:::::{grid-item-card} -:link: tutorial/api +:::::{grid-item-card} Similarity and scoring +:link: examples/index :link-type: doc +:class-card: home-card -::::{grid} 2 + -:::{grid-item} -:columns: 3 -:class: main-button - -::: +Use pairwise scores and representative covers, or compare custom +mmCIF and FASTA inputs with PLINDER. +::::: -:::{grid-item} -:columns: 9 -**Python API** +:::::{grid-item-card} Data reference +:link: dataset +:link-type: doc +:class-card: home-card -Use the dedicated Python package to explore the data -::: -:::: + + +Inspect release files, table relationships, column definitions, and +coordinate provenance. ::::: :::::: -% TODO: re-add `contribution/index` - :::{toctree} :maxdepth: 1 :hidden: tutorial/index +examples/index dataset -api/index evaluation -examples/index +api/index contribution/index -migration/r2 citation ::: diff --git a/docs/migration/r2.md b/docs/migration/r2.md deleted file mode 100644 index bcfad88de..000000000 --- a/docs/migration/r2.md +++ /dev/null @@ -1,84 +0,0 @@ -# Static release downloads from R2 - -Public dataset reads for `2024-06/v2` use `https://plinderdata.org`. No S3 keys -or Google credentials are required. Other online release/bucket combinations -are rejected. `PLINDER_MIRROR_URL` may select another HTTP(S) bucket root with -the same release layout and manifest. The local cache layout is unchanged. - -## Download and cache behavior - -The consumer uses cloudpathlib HTTP paths. A release-relative `manifest.jsonl.gz` -provides listing, sizes and base64 MD5 checksums. Directory traversal and file -transfers use cloudpathlib; the manifest is cached in-process. - -Transfers stream into temporary files, verify size and MD5, and atomically -replace the destination. Interrupted transfers retry from the start, with up to -three attempts. They do not resume at a byte offset. Failed validation preserves -an existing destination. Parallel batches use eight workers and propagate errors. - -Cached files with the expected size are reused without rehashing. Missing and -size-mismatched files are fetched again. Same-size local corruption requires a -forced refresh (`data.force_update=true`) or deletion of the affected file. -Refreshing a ZIP clears its extraction marker. `PLINDER_OFFLINE` bypasses all -network access when set to any nonempty value; unset it to return online. - -Google libraries are optional for consumers and available through `plinder[data]`. -The docs extra still declares Google storage because `docs/tablegen.py` uses it -for annotation-table generation. That docs download has not yet moved to R2. -Ingestion and generation compatibility are outside this static-release change. - -## Building the static manifest - -```bash -python scripts/build_r2_manifest.py INVENTORY_DIR OUTPUT.jsonl.gz -``` - -`INVENTORY_DIR/manifest-files.json` lists shard paths and SHA256 values. Each -compressed JSONL shard contains source rows with `name`, `size` and `md5Hash`. -The builder verifies shard checksums, rejects duplicate/invalid keys and writes -sorted release-relative records for `2024-06/v2`. It performs no cloud I/O. - -The existing public manifest lists 5,891 objects totaling 219,677,619,278 bytes. -Its 207,150 published bytes were checked on 2026-09-14 against SHA256 -`9b520375910b2e9bc7d258b0186e21488dc2236991976683a4bfa0ccbaa04e1b`. -The full download validation below also checked every object's size and MD5. - -## Validation - -```bash -python -m pytest --noconftest tests/core/test_r2.py tests/core/test_core_config.py tests/core/test_atoms.py::test_default_sequence_alignment -q -o addopts='' -``` - -30 focused tests passed with Python 3.12.13, cloudpathlib 0.25.0 and NumPy 2.5.3. -They cover directory/archive access, checksums, atomic replacement, cache reuse, -forced refresh, path containment, offline behavior, interrupted-transfer retry -and integer gap penalties required by Biotite's sequence alignment API. -`--noconftest` excludes repository-wide OpenStructure-dependent fixtures. These -results do not represent full project CI or evaluation coverage. - -On 2026-09-14, the revised implementation downloaded the complete release with -`plinder_download --release 2024-06 --iteration v2 --yes`: all 5,891 objects -(219,677,619,278 bytes) passed size and MD5 checks. All 1,060 system archives and -both linked-structure archives extracted successfully. Their contents total -567,902,199,349 bytes, so allow roughly 788 GB plus filesystem overhead for the -downloaded files and extracted contents together. - -A deliberate process interruption preserved 1,011 completed files; restarting -the CLI reused them without changing their timestamps. A final fully cached CLI -run exited successfully in 6.44 seconds, downloaded no dataset files and left all -5,891 files unchanged. No unplanned transfer errors or retries occurred during -the full download; interrupted-transfer retry was exercised by the HTTP test -server. A separate offline reuse check passed with networking blocked. - -The API tutorial, index-query notebook and system-access notebook executed all -63 code cells against the local release. A `PlinderSystem` structure smoke test -loaded the receptor and ligand for `4agi__1__1.C__1.W` successfully. - -Repository-wide Ruff checks, strict typing of all 91 source files and the full -Sphinx documentation build with warnings treated as errors passed locally. -The manifest builder was checked with synthetic inventories for sorting, -checksum/duplicate rejection and preservation of an existing output on those -validation failures. These checks do not represent full evaluation coverage. - -No dataset copy, permission change or public GCS retirement is part of these -commits. Existing installed clients still use GCS until upgraded. diff --git a/docs/static/plinder.css b/docs/static/plinder.css index a72cf5219..4a4bce988 100644 --- a/docs/static/plinder.css +++ b/docs/static/plinder.css @@ -34,15 +34,34 @@ html[data-theme="dark"] { padding-bottom: 30px; } -/* The tutorial buttons on the home page */ -.main-button { - padding-right: 20px; - align-self: center; +/* Task cards on the home page */ +.home-card { + position: relative; + border-top: 3px solid transparent; + transition: transform 120ms ease, border-color 120ms ease, box-shadow 120ms ease; } -/* The tutorial button icons on the home page */ -svg.main-button-icon path { - fill: var(--pst-color-primary); +.home-card:hover { + border-top-color: var(--pst-color-primary); + box-shadow: 0 0.5rem 1.2rem rgb(0 0 0 / 12%); + transform: translateY(-2px); +} + +.home-card .sd-card-title { + padding-right: 2.75rem; +} + +.home-card-icon { + color: var(--pst-color-primary); + pointer-events: none; + position: absolute; + right: 1rem; + top: 1rem; + width: 2rem; +} + +.home-card-icon i { + font-size: 1.8rem; } /* The cross/check marks in the annotation table*/ diff --git a/docs/tablegen.py b/docs/tablegen.py index 33dad0144..4387ac1b6 100644 --- a/docs/tablegen.py +++ b/docs/tablegen.py @@ -1,106 +1,20 @@ from __future__ import annotations -from glob import glob +from html import escape from pathlib import Path -import duckdb -import numpy as np import pandas as pd -from google.cloud import storage from itables import to_html_datatable -from sphinx.util import logging ROWS_PER_PAGE = 10 -# The columns that should be displayed first in the table -PRIMARY_COLUMNS = [ - "system_id", -] -CACHE_FILE = "index.parquet" +DESCRIPTION_COLUMNS = ["Name", "Type", "Description"] -CHECKMARK = '' -CROSSMARK = '' - -logger = logging.getLogger(__name__) - - -def generate_table(description_dir: Path, output_html_path: Path) -> None: - """ - Generate a HTML table containing the column descriptions for - `annotation_table.parquet`. - - The table is generated from TSV files. - - Parameters - ---------- - description_dir : Path - Directory containing the TSV files with the column descriptions. - output_html_path : Path - Path to the output HTML file. - If the file already exists, it this function does nothing. - - Notes - ----- - The functions caches the output file: - If the file already exists, it does nothing. - This skips the time consuming part of downloading and reading the annotation table. - """ - column_descriptions = [] - for description_file in glob(str(description_dir / "*.tsv")): - with open(description_file, "r") as f: - column_descriptions_in_file = pd.read_csv(f, sep="\t") - column_descriptions.append(column_descriptions_in_file) - column_descriptions = pd.concat(column_descriptions, ignore_index=True) -# # TODO: Remove as soon as wrong column names are fixed -# column_descriptions = column_descriptions[ -# ~column_descriptions["Name"].str.contains("Kinase") -# ] - - annotation_table = _get_annotation_table("2024-06", "v2", Path(CACHE_FILE)) - - is_mandatory = np.zeros(column_descriptions.shape[0], dtype=bool) - examples = [None] * column_descriptions.shape[0] - for i, (column_name, data_type) in enumerate( - zip(column_descriptions["Name"], column_descriptions["Type"]) - ): - try: - column = annotation_table[column_name] - except KeyError: - logger.warning( - f"Column '{column_name}' is in column descriptions, " - "but not found in annotation table." - ) - continue - is_value = _is_value(column, data_type) - # Columns are considered mandatory if they contain a value in all rows - is_mandatory[i] = is_value.all() - # Get the first non-empty value as an example - # whitelist ligand_rdkit_validation because we're only sampling the first 1000 rows - if not is_value.any(): - if column_name in ["ligand_rdkit_validation"]: - examples[i] = repr(None) - else: - logger.warning(f"Column '{column_name}' has no values.") - examples[i] = repr(None) - else: - examples[i] = repr(column[is_value].iloc[0]) - column_descriptions["Mandatory"] = is_mandatory - column_descriptions["Example"] = examples - - # Put important columns first - column_descriptions = _prepend(column_descriptions, PRIMARY_COLUMNS) - - column_descriptions["Name"] = _to_monospace(column_descriptions["Name"]) - column_descriptions["Type"] = _to_monospace(column_descriptions["Type"]) - column_descriptions["Mandatory"] = _to_marks(column_descriptions["Mandatory"]) - column_descriptions["Example"] = _to_example(_to_monospace( - column_descriptions["Example"]) - ) # fmt: skip - - html = to_html_datatable( - column_descriptions, +def _render_description_table(frame: pd.DataFrame) -> str: + """Render one release table's column descriptions.""" + return to_html_datatable( + frame, display_logo_when_loading=False, - # Only one value, as the user can't change the number of rows lengthMenu=[ROWS_PER_PAGE], layout={ "topStart": "search", @@ -108,170 +22,43 @@ def generate_table(description_dir: Path, output_html_path: Path) -> None: "bottomStart": None, "bottomEnd": None, }, - # Use 'table' class from pydata theme to inherit the style of the usual tables classes="table display compact", - # Without setting width to 100%, - # the table would get a small horizontal scrollbar style="width:100%;overflow-wrap:break-word", autoWidth=False, ) - with open(output_html_path, "w") as f: - # Inline HTML in Markdown does not allow empty lines - f.write(_remove_empty_lines(html)) - - -def _remove_empty_lines(string: str) -> str: - """ - Remove empty lines from a multiline string. - - Parameters - ---------- - html : str - HTML string. - - Returns - ------- - str - HTML string without empty lines. - """ - return "\n".join(line for line in string.splitlines() if len(line.strip()) != 0) - - -def _to_monospace(values: pd.Series) -> pd.Series: - """ - Convert a series of strings to monospace. - - Parameters - ---------- - values : pd.Series - Series of strings. - - Returns - ------- - pd.Series - Series of strings in monospace. - """ - return values.map(lambda x: f"{x}") -def _to_marks(values: pd.Series) -> pd.Series: - """ - Convert a series of booleans to check/cross marks. - - Parameters - ---------- - values : pd.Series - Series of booleans. - - Returns - ------- - pd.Series - Series of check/cross marks. - """ - return values.map(lambda x: CHECKMARK if x else CROSSMARK) - - -def _to_example(values: pd.Series) -> pd.Series: - """ - Put the given series of text into a `div` with the `.example` class. - - Parameters - ---------- - values : pd.Series - Series of strings. - - Returns - ------- - pd.Series - Series of strings in a `div` with the `.example` class. - """ - return values.map(lambda x: f'
{x}
') - - -def _get_annotation_table( - release: str, iteration: str, cache_path: Path -) -> pd.DataFrame: - """ - Read the annotation table from the Parquet file. - - Parameters - ---------- - release : str - Time stamp of the last RCSB sync. - iteration : str - Iterative development within a release, i.e. the version - cache_path : str - - Returns - ------- - pd.DataFrame - Annotation table. - """ - if not cache_path.exists(): - storage.Client.create_anonymous_client().get_bucket("plinder").blob( - blob_name=f"{release}/{iteration}/index/annotation_table.parquet" - ).download_to_filename(cache_path) - # only load the first 1000 rows to avoid memory issues - df = duckdb.sql(f"select * from read_parquet('{cache_path.as_posix()}') limit 1000;").to_df() - return df - - -def _is_value(column: pd.Series, data_type) -> pd.Series: - """ - Get a mask for non-empty, non-NaN values. - - Parameters - ---------- - column : pd.Series - Column of the annotation table to check. - data_type : str - Data type of the column. - This is not the `Series.dtype`, but the data type as a string to - distinguish between different types of `object` columns. - - Returns - ------- - mask : pd.Series - Whether the elements in the series are actually values. - """ - if data_type in ("str", "list[str]", "list[list[str]]"): - # For strings and lists check if they are non-empty - return ~pd.Series([obj is None or pd.isna(obj).all() if isinstance(obj, np.ndarray) else pd.isna(obj) or len(obj) == 0 for obj in column]) - return column.notna() - - -def _prepend( - column_descriptions: pd.DataFrame, column_names: list[str] -) -> pd.DataFrame: - """ - Put the specified column descriptions first in the DataFrame. - - Parameters - ---------- - df : pd.DataFrame - DataFrame to reorder. - columns : list[str] - Columns that should be displayed first. - - Returns - ------- - pd.DataFrame - DataFrame with the specified column descriptions first. - """ - primary_indices = [] - for column_name in column_names: - indices = np.where(column_descriptions["Name"] == column_name)[0] - if len(indices) == 0: - logger.warning( - f"Primary column '{column_name}' not found in column descriptions." +def generate_table(description_dir: Path, output_html_path: Path) -> None: + """Render one searchable HTML table per checked-in release table.""" + sections: list[str] = [] + for description_file in sorted((description_dir / "tables").glob("*.tsv")): + frame = pd.read_csv(description_file, sep="\t") + if frame.columns.tolist() != DESCRIPTION_COLUMNS: + raise ValueError( + f"{description_file} must contain columns {DESCRIPTION_COLUMNS}" ) - continue - primary_indices.append(indices[0]) - # Remove the primary columns from the original order... - indices = np.arange(column_descriptions.shape[0]) - indices = indices[~np.isin(indices, primary_indices)] - # ...and insert them at the beginning - indices = np.concatenate([primary_indices, indices]) - column_descriptions = column_descriptions.iloc[indices] - column_descriptions.reset_index(drop=True, inplace=True) - return column_descriptions + if frame["Name"].duplicated().any(): + raise ValueError(f"{description_file} contains duplicate column names") + frame = frame.apply( + lambda column: column.map(lambda value: escape(str(value), quote=True)) + ) + table_name = escape(description_file.stem, quote=True) + table_id = description_file.stem.replace("_", "-") + table_html = _render_description_table(frame) + sections.extend( + [ + f'
', + f"

{table_name}

", + *(line for line in table_html.splitlines() if line.strip()), + "
", + ] + ) + if not sections: + raise FileNotFoundError( + f"no release-table descriptions found below {description_dir / 'tables'}" + ) + + output_html_path.write_text( + "\n".join(line for line in sections if line.strip()), + encoding="utf-8", + ) diff --git a/docs/tutorial/api.ipynb b/docs/tutorial/api.ipynb deleted file mode 100644 index 81754f411..000000000 --- a/docs/tutorial/api.ipynb +++ /dev/null @@ -1,401 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Python API tutorial\n", - "\n", - "## Setup\n", - "\n", - "### Installation\n", - "\n", - "`plinder` is available on *PyPI*.\n", - "\n", - "```\n", - "pip install plinder\n", - "```\n", - "\n", - "### Environment variable configuration\n", - "\n", - "We need to set environment variables to point to the release and iteration of choice.\n", - "The R2 downloader uses the current release; the old small tutorial dataset is not mirrored.\n", - "Use `PLINDER_RELEASE=2024-06` and `PLINDER_ITERATION=v2`. Broad queries may download large datasets.\n", - "\n", - ":::{note}\n", - "The version used for the preprint is `PLINDER_RELEASE=2024-04` and\n", - "`PLINDER_ITERATION=v1` (not mirrored on R2), while the current version to be used\n", - "for the MLSB challenge is`PLINDER_RELEASE=2024-06` and `PLINDER_ITERATION=v2`.\n", - ":::" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "%env PLINDER_LOG_LEVEL=0\n", - "%env PLINDER_ITERATION=v2" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "As alternative these variables could also be set from terminal via `export` (*UNIX*) or\n", - "`set` (*Windows*)." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Overview\n", - "\n", - "The user-facing subpackage of `plinder` is {mod}`plinder.core`.\n", - "This provides access to the underlying utility functions for accessing the dataset,\n", - "split and annotations.\n", - "It provides access to five top-level functions:\n", - "\n", - ":::{currentmodule} plinder.core\n", - ":::\n", - "\n", - "- {func}`get_config()`: access *PLINDER* global configuration\n", - "- {func}`query_index()`: access and query annotation table\n", - "\n", - ":::{currentmodule} plinder\n", - ":::\n", - "\n", - "In addition, it provides access to the data class {class}`PlinderSystem` for\n", - "reconstituting a *PLINDER* system from its `system_id`.\n", - "\n", - "To supplement these data, {mod}`plinder.core.scores` provides functionality for\n", - "querying metrics, such as protein/ligand similarity and cluster identity." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Getting the configuration\n", - "\n", - "At first we get the configuration to check that all parameters are correctly set. \n", - "In the snippet below, we will check, if the local and remote *PLINDER* paths point to\n", - "the expected location." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import plinder.core.utils.config\n", - "\n", - "cfg = plinder.core.get_config()\n", - "print(f\"local cache directory: {cfg.data.plinder_dir}\")\n", - "print(f\"remote data directory: {cfg.data.plinder_remote}\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Query annotations" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Query specific columns \n", - "\n", - ":::{currentmodule} plinder.core.scores\n", - ":::\n", - "\n", - "To query the annotations table for specific columns or filter by specific criteria, use\n", - "{func}`query_index()`.\n", - "The function could be called without any argument to yield a [`pandas`](https://pandas.pydata.org) dataframe of `system_id`,\n", - "`entry_pdb_id`, and `split`, and by default only loads systems present in the `train` and `val` splits." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core.scores import query_index\n", - "\n", - "# Get system_id, entry_pdb_id, and split columns of train and val splits\n", - "query_index()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The function can be called by passing `columns` argument, which is a list of\n", - "[column names](#annotation-table-target). " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Get specific columns from the annotation table\n", - "cols_of_interest = [\"system_id\", \"entry_pdb_id\", \"entry_release_date\", \"entry_oligomeric_state\", \"entry_validation_clashscore\", \"entry_resolution\"]\n", - "query_index(columns=cols_of_interest)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Query annotations with specific filters\n", - "\n", - "We could also pass additional `filters`, where each filter is a logical comparison\n", - "of a column name with some given value.\n", - "Only those rows, that fulfill all conditions, are returned.\n", - "See the description of\n", - "[`pandas.read_parquet()`](https://pandas.pydata.org/docs/reference/api/pandas.read_parquet.html)\n", - "for more information on the filter syntax." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Query for single-ligand systems\n", - "filters = [(\"system_num_ligand_chains\", \"==\", 1)]\n", - "query_index(columns=cols_of_interest, filters=filters)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Query systems in test, removed, or unassigned splits\n", - "\n", - "The `splits` parameter is set to [\"train\", \"val\"] by default but can take one or more of [\"train\", \"val\", \"test\", \"removed\", \"all\"]. By querying with [\"*\"], we get all 1.3 million rows, including those from the test and removed splits as well ion systems and systems with >5 protein and/or ligand chains (labelled \"unassigned\"):" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "df = query_index(columns=cols_of_interest, splits=[\"*\"])\n", - "df.drop_duplicates(\"system_id\")[\"split\"].value_counts()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - ":::{note}\n", - ":::{currentmodule} plinder.core\n", - ":::\n", - "To load all the columns, users can use the function {func}`get_plindex()` which returns all the columns in the dataframe. However, since this table has over 1.3 million rows and over 700 columns, it has a significant memory footprint (~24G RAM) and users are advised to query only columns they need.\n", - ":::" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Query protein similarity\n", - "The are three kinds of similarity datasets we provide:\n", - "- Similarity between ligand bound structures (`holo`)\n", - "- Similarity between ligand bound and unbound protein structures (`apo`)\n", - "- Similarity between ligand bound and Alphafold predicted structures (`pred`)\n", - "Any of these could be specified with {func}`query_protein_similarity()`" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - ":::{note} With the full dataset, some similarity queries might require a large amount of memory. For example, `query_protein_similarity(search_db=\"holo\", filters=[(\"similarity\", \">\", \"50\")]) will use up >500G RAM.:::" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Here, we query protein sequence similarity between a ligand-bound system and an unbound protein structure.\n", - "This example downloads the approximately 439 MB `apo` score dataset. The `holo` score dataset is about 72.5 GB;\n", - "filters limit query results but do not reduce the score files downloaded for the selected database." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core.scores import query_protein_similarity\n", - "\n", - "query_protein_similarity(\n", - " search_db=\"apo\",\n", - " columns=[\"query_system\", \"target_system\", \"similarity\"],\n", - " filters=[\n", - " (\"query_system\", \"==\", \"101m__1__1.A__1.C_1.D\"),\n", - " (\"target_system\", \"==\", \"1ufp_A\"),\n", - " (\"metric\", \"==\", \"protein_fident_qcov_weighted_sum\"),\n", - " (\"similarity\", \">=\", 90),\n", - " ],\n", - ")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Working with a PLINDER system\n", - "\n", - "A {class}`PlinderSystem` is the representation of a single System.\n", - "This object provides access to all PDB entry and system level annotations, as well as\n", - "the structures of the system components." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Load systems from IDs\n", - "\n", - "To reconstitute PLINDER systems directly from a set of IDs use class {class}`PlinderSystem`.\n" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [ - "from plinder.core import PlinderSystem\n", - "\n", - "plinder_system = PlinderSystem(system_id=\"4agi__1__1.C__1.W\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Users can choose the granularity level of input:\n", - "In the cases above the systems were specified by their system ID, but as alternative\n", - "passing PDB IDs (or their two middle characters) is also possible, which gives you all\n", - "systems corresponding to the given PDB IDs." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Accessing annotations\n", - "\n", - "The `PlinderSystem.entry` property provides PDB entry-level annotations for that system.\n", - "Here, we will list the accessible categories of entry annotations and access the\n", - "oligomeric state of a given system." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "entry_annotations = plinder_system.entry\n", - "print(list(entry_annotations.keys()))\n", - "print(entry_annotations[\"oligomeric_state\"])" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Instead, `PlinderSystem.system` returns annotations on the system level.\n", - "Here, we will extract the SMILES string of the first ligand of a given system." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "system_annotations = plinder_system.system\n", - "print(list(system_annotations.keys()))\n", - "# Show ligand smiles of the first ligand of a given system\n", - "print(system_annotations[\"ligands\"][0][\"rdkit_canonical_smiles\"])" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Getting structure file paths\n", - "\n", - "The `PlinderSystem` also provides access to the structure files the system is based on.\n", - "This could be helpful for loading the structures for training a model or performing\n", - "other calculations that require structural information." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(plinder_system.ligand_sdfs)\n", - "print(plinder_system.smiles)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The same can be done for the receptor protein." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(plinder_system.receptor_pdb)\n", - "print(plinder_system.receptor_cif)\n", - "print(plinder_system.sequences)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.15" - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/docs/tutorial/dataset.md b/docs/tutorial/dataset.md index 4f89bf252..514a4407a 100644 --- a/docs/tutorial/dataset.md +++ b/docs/tutorial/dataset.md @@ -1,246 +1,31 @@ -# Dataset tutorial +# Getting started -## Getting the data +The `plinder` Python package is the main entry point for downloading release +files, querying annotations, and reconstructing structures. -The published `2024-06/v2` dataset is served from Cloudflare R2 at -`https://plinderdata.org/2024-06/v2/`. Install `plinder` to download files with -checksum verification and automatic retries; no Google Cloud SDK is required. +PLINDER downloads the files needed by each API call automatically and reuses +them on subsequent calls. You can start exploring straight away. -The dataset is versioned by `PLINDER_RELEASE` (RCSB sync) and -`PLINDER_ITERATION` (development within a release). The public R2 downloader -currently supports only `PLINDER_RELEASE=2024-06` and `PLINDER_ITERATION=v2`. -The old `tutorial` iteration is not mirrored. - -Downloaded files are checked against the release manifest's size and MD5 before -replacing a local file. Cached files with the expected size are reused without -rehashing. Missing or truncated files are downloaded again; same-size local -corruption requires deleting the affected file or setting `data.force_update`. -Interrupted downloads retry from the beginning, up to three attempts. - -Set `PLINDER_OFFLINE=1` to use local files without network requests. Unset it to -return online: any nonempty value enables offline mode. `PLINDER_MIRROR_URL` -can select an alternate HTTP(S) bucket root serving the same static release -and its manifest. - -For selective access, the API downloads only the required files and archive -shards: - -```python -from plinder.core import PlinderSystem - -system = PlinderSystem(system_id="1avd__1__1.A__1.C") -print(system.receptor_cif) -``` - -To download the full dataset instead: - -```bash -# Adding --yes skips confirmation prompts. Allow hundreds of GB for the data -# and additional space for extracted archives. -plinder_download --release 2024-06 --iteration v2 -``` - -:::{note} -The historical preprint releases `2024-04/v1` and `2024-04/v0` are not available -through this downloader. The current release is `2024-06/v2`; existing local -historical data can still be used with `PLINDER_OFFLINE=1`. -::: - -## Understanding the directory structure - -The directory downloaded from the bucket has the following structure: +## Install PLINDER ```bash -2024-06/ # The PLINDER release -|-- v2 # The PLINDER iteration -| |-- clusters # Pre-calculated cluster labels derived from the protein similarity dataset -| |-- dbs # TSVs containing the raw files and IDs in the foldseek and mmseqs sub-databases -| |-- entries # Raw annotations prior to consolidation (split by `two_char_code` and zipped) -| |-- fingerprints # Index mapping files for the ligand similarity dataset -| |-- index # Consolidated tabular annotations -| |-- ligand_scores # Ligand similarity parquet dataset -| |-- ligands # Ligand data expanded from entries for computing similarity -| |-- linked_structures # Apo and predicted structures linked to their holo systems -| |-- links # Apo and predicted structures similarity to their holo structures -| |-- mmp # Ligand matched molecular pairs (MMP) and series (MMS) data -| |-- scores # Protein similarity parquet dataset -| |-- splits # Split files and the configs used to generate them (if available) -| |-- systems # Structure files for all systems (split by `two_char_code` and zipped) +pip install plinder ``` -The `systems`, `index`, `clusters` and `splits` directories are most the -important ones for PLINDER utilization and will be covered in the tutorial, while the -rest are for more curious users. - -To download specific directories of interest, for example `splits`, run: - -```python -from plinder.core.utils.cpl import get_plinder_path - -splits = get_plinder_path(rel="splits") -``` - -## Unpacking the structure files - -If you used the `plinder_download` command, you can skip this section. - -Similar to the -[PDB NextGen Archive](https://www.wwpdb.org/ftp/pdb-nextgen-archive-site), we split the -structures into subdirectories of chunks (using two penultimate characters of PDB code) to make loading and querying speed palatable. - -The structure files can be found in the subfolder -`~/.local/share/plinder/${PLINDER_RELEASE}/${PLINDER_ITERATION}/systems`. -To unpack the structures run +A release is identified by the month of its PDB snapshot. The current release +(`2026-09`) is the default; select another with: ```bash -cd ~/.local/share/plinder/${PLINDER_RELEASE}/${PLINDER_ITERATION}/systems; for i in `ls *zip`; do unzip $i; touch ${i//.zip/}_done; done -``` - -This will yield directories such as `7eek__1__1.A__1.I`, which is what we call a PLINDER -system ID in the form -`______`. -Each system represent a complex between one or multiple proteins and a small molecules, -derived from a biological assembly in the PDB. -The directory contains _mmCIF_, _PDB_ and _SDF_ file formats as well as some additional -metadata files, for e.g. chain mapping and sequences. - -## Exploring the annotation table - -All systems are listed and annotated in the table contained in the -`index/annotation_table.parquet` file. -The [_Parquet_ format](https://parquet.apache.org/) is an efficient binary data format -for storing table data. -There is a multitude of tools that support reading `.parquet` files. -Here we will use the Python package [`pandas`](https://pandas.pydata.org) to inspect `annotation_table.parquet`. - -```python ->>> df = pd.read_parquet("index/annotation_table.parquet") ->>> df.columns -Index(['entry_pdb_id', 'entry_release_date', 'entry_oligomeric_state', - 'entry_determination_method', 'entry_keywords', 'entry_pH', - 'entry_resolution', 'entry_rfree', 'entry_r', 'entry_clashscore', - ... - 'ligand_interacting_ligand_chains_UniProt', - 'system_ligand_chains_PANTHER', 'ligand_interacting_ligand_chains_Pfam', - 'ligand_neighboring_ligand_chains_Pfam', - 'ligand_interacting_ligand_chains_PANTHER', - 'ligand_neighboring_ligand_chains_PANTHER', - 'system_ligand_chains_SCOP2', 'system_ligand_chains_SCOP2B', - 'pli_qcov__100__strong__component', - 'protein_lddt_qcov_weighted_sum__100__strong__component'], - dtype='object', length=500) -``` - -We see that the table contains hundreds of columns. -Each one is described in more detail in the -[Dataset Reference](#annotation-table-target). -The most important column is the `system_id`, which references the PLINDER systems -in the `systems` directory, we have already seen, but also in the other directories, we -are going to explore. - -While `index/annotation_table.parquet` contains annotation for all PLINDER systems, -`index/annotation_table_nonredundant.parquet` contains a smaller set after -ligand-protein redundancy removal. - -(cluster-target)= - -## Inspecting the clusters - -This directory is organized by the similarity metrics used for generating the clusters -and further nested by whether clustering is done with directed or undirected graph and -by the threshold for clustering. - -Show nested structure - -```console -$ tree clusters - -clusters/ -โ”œโ”€โ”€ cluster=communities -โ”‚ย ย  โ””โ”€โ”€ directed=False -โ”‚ย ย  โ”œโ”€โ”€ metric=pli_qcov -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=100 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=50 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=70 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ threshold=95 -โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”œโ”€โ”€ metric=pli_unique_qcov -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=100 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=50 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ”œโ”€โ”€ threshold=70 -โ”‚ย ย  โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet -โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ threshold=95 -โ”‚ย ย  โ”‚ย ย  โ””โ”€โ”€ data.parquet +export PLINDER_RELEASE=2026-09 ``` -As example, we will load the clusters based on pocket sequence similarity from an -undirected graph at a similarity threshold of 70 %. - -```python ->>> import pandas as pd - ->>> clus_file = "clusters/cluster=communities/directed=False/metric=pli_qcov/threshold=70/data.parquet" ->>> df = pd.read_parquet(clus_file) ->>> df - system_id label metric cluster directed threshold -0 3mj2__1__1.A__1.B c0 pli_qcov communities False 70 -1 4dh8__1__1.A_1.B__1.C_1.D_1.E c0 pli_qcov communities False 70 -2 7akb__1__1.A__1.C c0 pli_qcov communities False 70 -3 7mgj__2__1.B__1.F c0 pli_qcov communities False 70 -4 4fr4__6__1.F__1.S c0 pli_qcov communities False 70 -... ... ... ... ... ... ... -479806 7xpv__1__2.A__2.C_2.D c77190 pli_qcov communities False 70 -479807 4ret__1__1.A__1.I c77191 pli_qcov communities False 70 -479808 7ks9__1__1.C__1.R c77192 pli_qcov communities False 70 -479809 7s6n__1__1.A__1.H c77193 pli_qcov communities False 70 -479810 7sc5__1__1.A__1.H c77194 pli_qcov communities False 70 - -[479811 rows x 6 columns] -``` +## Continue with a runnable guide -The table assigns a cluster to each system, depicted by the cluster ID in the -`component` column. -This means, all systems with the same cluster ID belong to the same cluster. - -## Accessing the splits - -The `splits` directory contains an index for _training-validation-test_ splits contained -in a single parquet file. -The _PL50_ split described in the [article](https://doi.org/10.1101/2024.07.17.603955) -belongs to the historical `2024-04/v1` release, which is not mirrored on R2. -The current split is `2024-06/v2/splits/split.parquet`. - -```python ->>> import pandas as pd ->>> df = pd.read_parquet("splits/split.parquet") ->>> df.head() - system_id uniqueness split cluster ... system_proper_num_interactions system_proper_ligand_max_molecular_weight system_has_binding_affinity system_has_apo_or_pred -0 101m__1__1.A__1.C_1.D 101m__A__C_D_c188899 train c14 ... 20 616.177293 False False -1 102m__1__1.A__1.C 102m__A__C_c237197 train c14 ... 20 616.177293 False True -2 103m__1__1.A__1.C_1.D 103m__A__C_D_c252759 train c14 ... 16 616.177293 False False -3 104m__1__1.A__1.C_1.D 104m__A__C_D_c274687 train c14 ... 21 616.177293 False False -4 105m__1__1.A__1.C_1.D 105m__A__C_D_c221688 train c14 ... 20 616.177293 False False - -[5 rows x 13 columns] -``` +Start with {doc}`/examples/2_query_filter_index` to select ligand or protein-interface +records. The remaining {doc}`/examples/index` guides cover coordinate access, +similarity analysis, and custom scoring. -The columns are: +For a local copy to use offline, see {doc}`/examples/1_download`. -- `system_id`: The PLINDER system ID -- `uniqueness`: An id tag that captures system redundancy based on ligand and pocket similarity -- `split`: Split category, either `train` (training set), `test` (test set) -- `cluster`: Cluster metric used in sampling test dataset. -- `cluster_for_val_split`: Cluster metric used in sampling validation set from training set. -- `system_pass_validation_criteria`: Boolean indicating whether a system pass all the quality criteria -- `system_pass_statistics_criteria`: Boolean indicating whether a system pass the desired statistics criteria -- `system_proper_num_ligand_chains`: Number of chains ligands that are not ions or artifacts -- `system_proper_pocket_num_residues`: Number of pocket residues around ligands that are not ions or artifacts -- `system_proper_num_interactions`: Number of interactions based on ligands that are not ions or artifacts -- `system_proper_ligand_max_molecular_weight`: Maximum molecular weight of ligands that are not ions or artifacts -- `system_has_binding_affinity`: Boolean indicator of whether a system has binding affinity or not -- `system_has_apo_or_pred`: Boolean indicator of whether a system apo or predicted structures linked +Use the {doc}`/dataset` page as the release and table reference, and +{doc}`/api/index` for individual Python signatures. diff --git a/docs/tutorial/index.md b/docs/tutorial/index.md index 8b483697b..5981376cc 100644 --- a/docs/tutorial/index.md +++ b/docs/tutorial/index.md @@ -1,13 +1,10 @@ -# Tutorial +# Getting started -The following tutorials represent the two approaches to using PLINDER: -The files from the dataset can be accessed directly using your preferred tooling. -On the other side, the dedicated `plinder` Python package provides a simplified -efficient way for working with the data. +Start with the short guide below to install PLINDER and select a release, then +continue with the runnable {doc}`/examples/index` guides. ```{toctree} :maxdepth: 1 dataset -api ``` diff --git a/environment.yml b/environment.yml index 01df3379d..51a580b61 100644 --- a/environment.yml +++ b/environment.yml @@ -1,17 +1,20 @@ # # Conda environment definition with dependencies # +# For data generation and OpenStructure-backed eval/scoring: +# conda env create -f environment.yml +# pip install -e . +# +# For PoseBusters ligand validation: +# pip install -e ".[eval]" +# name: plinder channels: - conda-forge - defaults - bioconda dependencies: - - python=3.10.* - - reduce - - openstructure + - python=3.12.* - mmseqs2 - foldseek - - plip=2.3.0 - - pip: - - keyrings.google-artifactregistry-auth==1.1.2 + - bioconda::openstructure>=2.12.0 diff --git a/flows/configs/split_configs/batch_0/1.yaml b/flows/configs/split_configs/batch_0/1.yaml deleted file mode 100644 index d48e26370..000000000 --- a/flows/configs/split_configs/batch_0/1.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_0/2.yaml b/flows/configs/split_configs/batch_0/2.yaml deleted file mode 100644 index 382e750a9..000000000 --- a/flows/configs/split_configs/batch_0/2.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_0/3.yaml b/flows/configs/split_configs/batch_0/3.yaml deleted file mode 100644 index f3d302a52..000000000 --- a/flows/configs/split_configs/batch_0/3.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_0/4.yaml b/flows/configs/split_configs/batch_0/4.yaml deleted file mode 100644 index f3d302a52..000000000 --- a/flows/configs/split_configs/batch_0/4.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_0/5.yaml b/flows/configs/split_configs/batch_0/5.yaml deleted file mode 100644 index cda675f1a..000000000 --- a/flows/configs/split_configs/batch_0/5.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_0/6.yaml b/flows/configs/split_configs/batch_0/6.yaml deleted file mode 100644 index 1d4905342..000000000 --- a/flows/configs/split_configs/batch_0/6.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/1.yaml b/flows/configs/split_configs/batch_1/1.yaml deleted file mode 100644 index 02fbd1f24..000000000 --- a/flows/configs/split_configs/batch_1/1.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/2.yaml b/flows/configs/split_configs/batch_1/2.yaml deleted file mode 100644 index d52e3542a..000000000 --- a/flows/configs/split_configs/batch_1/2.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/3.yaml b/flows/configs/split_configs/batch_1/3.yaml deleted file mode 100644 index f24d66e3d..000000000 --- a/flows/configs/split_configs/batch_1/3.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/4.yaml b/flows/configs/split_configs/batch_1/4.yaml deleted file mode 100644 index f24d66e3d..000000000 --- a/flows/configs/split_configs/batch_1/4.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/5.yaml b/flows/configs/split_configs/batch_1/5.yaml deleted file mode 100644 index 95105b8cb..000000000 --- a/flows/configs/split_configs/batch_1/5.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_1/6.yaml b/flows/configs/split_configs/batch_1/6.yaml deleted file mode 100644 index 33640fa9b..000000000 --- a/flows/configs/split_configs/batch_1/6.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_2/0_5.yaml b/flows/configs/split_configs/batch_2/0_5.yaml deleted file mode 100644 index cda675f1a..000000000 --- a/flows/configs/split_configs/batch_2/0_5.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 200 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_2/1_5.yaml b/flows/configs/split_configs/batch_2/1_5.yaml deleted file mode 100644 index 95105b8cb..000000000 --- a/flows/configs/split_configs/batch_2/1_5.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_community_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 2 diff --git a/flows/configs/split_configs/batch_3/1.yaml b/flows/configs/split_configs/batch_3/1.yaml deleted file mode 100644 index 90dd0888f..000000000 --- a/flows/configs/split_configs/batch_3/1.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/10.yaml b/flows/configs/split_configs/batch_3/10.yaml deleted file mode 100644 index 93531f336..000000000 --- a/flows/configs/split_configs/batch_3/10.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/11.yaml b/flows/configs/split_configs/batch_3/11.yaml deleted file mode 100644 index 4779577f2..000000000 --- a/flows/configs/split_configs/batch_3/11.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_lddt - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/12.yaml b/flows/configs/split_configs/batch_3/12.yaml deleted file mode 100644 index afaac4589..000000000 --- a/flows/configs/split_configs/batch_3/12.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_lddt - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/13.yaml b/flows/configs/split_configs/batch_3/13.yaml deleted file mode 100644 index 6fd6e95ed..000000000 --- a/flows/configs/split_configs/batch_3/13.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 300 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/14.yaml b/flows/configs/split_configs/batch_3/14.yaml deleted file mode 100644 index f597bfa76..000000000 --- a/flows/configs/split_configs/batch_3/14.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 500 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/2.yaml b/flows/configs/split_configs/batch_3/2.yaml deleted file mode 100644 index c774869ec..000000000 --- a/flows/configs/split_configs/batch_3/2.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/3.yaml b/flows/configs/split_configs/batch_3/3.yaml deleted file mode 100644 index 1b82527f7..000000000 --- a/flows/configs/split_configs/batch_3/3.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/5.yaml b/flows/configs/split_configs/batch_3/5.yaml deleted file mode 100644 index 0c4abcab6..000000000 --- a/flows/configs/split_configs/batch_3/5.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/6.yaml b/flows/configs/split_configs/batch_3/6.yaml deleted file mode 100644 index ebe4520a1..000000000 --- a/flows/configs/split_configs/batch_3/6.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/7.yaml b/flows/configs/split_configs/batch_3/7.yaml deleted file mode 100644 index 8dc2fddb7..000000000 --- a/flows/configs/split_configs/batch_3/7.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_3/9.yaml b/flows/configs/split_configs/batch_3/9.yaml deleted file mode 100644 index b2dc313b3..000000000 --- a/flows/configs/split_configs/batch_3/9.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_4/4.yaml b/flows/configs/split_configs/batch_4/4.yaml deleted file mode 100644 index d11ec9b41..000000000 --- a/flows/configs/split_configs/batch_4/4.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_4/8.yaml b/flows/configs/split_configs/batch_4/8.yaml deleted file mode 100644 index 54cf55f03..000000000 --- a/flows/configs/split_configs/batch_4/8.yaml +++ /dev/null @@ -1,18 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 30 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 55 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_5/10.yaml b/flows/configs/split_configs/batch_5/10.yaml deleted file mode 100644 index af2cfed6c..000000000 --- a/flows/configs/split_configs/batch_5/10.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_5/9.yaml b/flows/configs/split_configs/batch_5/9.yaml deleted file mode 100644 index b2dc313b3..000000000 --- a/flows/configs/split_configs/batch_5/9.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_5/batch_11.yaml b/flows/configs/split_configs/batch_5/batch_11.yaml deleted file mode 100644 index 8cd38dfaf..000000000 --- a/flows/configs/split_configs/batch_5/batch_11.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pli_qcov - val_cluster_threshold: 70 - val_cluster_directed: true - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_5/batch_12.yaml b/flows/configs/split_configs/batch_5/batch_12.yaml deleted file mode 100644 index e10c5ac87..000000000 --- a/flows/configs/split_configs/batch_5/batch_12.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pli_qcov - val_cluster_threshold: 70 - val_cluster_directed: true - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_6/10.yaml b/flows/configs/split_configs/batch_6/10.yaml deleted file mode 100644 index c1aa6046e..000000000 --- a/flows/configs/split_configs/batch_6/10.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 20 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_6/2.yaml b/flows/configs/split_configs/batch_6/2.yaml deleted file mode 100644 index c774869ec..000000000 --- a/flows/configs/split_configs/batch_6/2.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_qcov - threshold: 20 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_6/7.yaml b/flows/configs/split_configs/batch_6/7.yaml deleted file mode 100644 index 1b82527f7..000000000 --- a/flows/configs/split_configs/batch_6/7.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: protein_seqsim_weighted_max - threshold: 30 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/split_configs/batch_6/9.yaml b/flows/configs/split_configs/batch_6/9.yaml deleted file mode 100644 index 0c4abcab6..000000000 --- a/flows/configs/split_configs/batch_6/9.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 5 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/v2/download_and_make_dbs.yaml b/flows/configs/v2/download_and_make_dbs.yaml deleted file mode 100644 index 1a32c6632..000000000 --- a/flows/configs/v2/download_and_make_dbs.yaml +++ /dev/null @@ -1,7 +0,0 @@ -ingest: - run_specific_stages: download_rcsb_files,download_alternative_datasets,make_dbs - plinder_mount: /plinder - plinder_release: 2024-06 - force_update: true -scatter: - two_char_batch_size: 4 diff --git a/flows/configs/v2/make_batch_scores_only.yaml b/flows/configs/v2/make_batch_scores_only.yaml deleted file mode 100644 index 91f21713e..000000000 --- a/flows/configs/v2/make_batch_scores_only.yaml +++ /dev/null @@ -1,9 +0,0 @@ -ingest: - run_specific_stages: make_batch_scores - plinder_mount: /plinder - plinder_release: 2024-06 -scorer: - sub_databases: holo,apo,pred -scatter: - run_batch_searches_batch_size: 10050 - make_batch_scores_batch_size: 90 diff --git a/flows/configs/v2/make_components.yaml b/flows/configs/v2/make_components.yaml deleted file mode 100644 index e6d201f7f..000000000 --- a/flows/configs/v2/make_components.yaml +++ /dev/null @@ -1,6 +0,0 @@ -ingest: - run_specific_stages: make_components_and_communities,make_mmp_index - plinder_mount: /plinder - plinder_release: 2024-06 -scatter: - skip_existing_clusters: False diff --git a/flows/configs/v2/make_entries_ligands.yaml b/flows/configs/v2/make_entries_ligands.yaml deleted file mode 100644 index 9183d0c31..000000000 --- a/flows/configs/v2/make_entries_ligands.yaml +++ /dev/null @@ -1,10 +0,0 @@ -ingest: - run_specific_stages: make_entries,structure_qc,make_system_archives,make_ligands,compute_ligand_fingerprints,make_ligand_scores - plinder_mount: /plinder - plinder_release: 2024-06 -scatter: - two_char_batch_size: 1 - annotation_batch_size: 120 - make_ligands_batch_size: 220 - skip_existing_entries: true - skip_missing_annotations: true diff --git a/flows/configs/v2/make_leakage.yaml b/flows/configs/v2/make_leakage.yaml deleted file mode 100644 index 6b09bc2ed..000000000 --- a/flows/configs/v2/make_leakage.yaml +++ /dev/null @@ -1,4 +0,0 @@ -ingest: - run_specific_stages: make_leakage - plinder_mount: /plinder - plinder_release: 2024-06 diff --git a/flows/configs/v2/make_protein_scores.yaml b/flows/configs/v2/make_protein_scores.yaml deleted file mode 100644 index 499dc8a6d..000000000 --- a/flows/configs/v2/make_protein_scores.yaml +++ /dev/null @@ -1,9 +0,0 @@ -ingest: - run_specific_stages: make_sub_dbs,run_batch_searches,make_batch_scores - plinder_mount: /plinder - plinder_release: 2024-06 -scorer: - sub_databases: holo,apo,pred -scatter: - run_batch_searches_batch_size: 10050 - make_batch_scores_batch_size: 111 diff --git a/flows/configs/v2/make_splits.yaml b/flows/configs/v2/make_splits.yaml deleted file mode 100644 index 45e921f2c..000000000 --- a/flows/configs/v2/make_splits.yaml +++ /dev/null @@ -1,6 +0,0 @@ -ingest: - run_specific_stages: make_splits - plinder_mount: /plinder - plinder_release: 2024-06 -scatter: - split_config_dir: gs://plinder-collab-bucket/metaflow/config/split/v2/ diff --git a/flows/configs/v2/split_multi_graph.yaml b/flows/configs/v2/split_multi_graph.yaml deleted file mode 100644 index 06ec2e46f..000000000 --- a/flows/configs/v2/split_multi_graph.yaml +++ /dev/null @@ -1,21 +0,0 @@ -split: - graph_configs: - - metric: pli_qcov - threshold: 20 - depth: 2 - - metric: pocket_qcov - threshold: 50 - depth: 2 - - metric: protein_lddt_weighted_sum - threshold: 70 - depth: 1 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/configs/v2/split_single_graph.yaml b/flows/configs/v2/split_single_graph.yaml deleted file mode 100644 index b2dc313b3..000000000 --- a/flows/configs/v2/split_single_graph.yaml +++ /dev/null @@ -1,15 +0,0 @@ -split: - graph_configs: - - metric: pocket_lddt - threshold: 50 - depth: 2 - sampling_cluster_metric: pli_qcov - sampling_cluster_threshold: 70 - sampling_cluster_directed: true - val_cluster_metric: pocket_qcov - val_cluster_threshold: 50 - val_cluster_directed: false - num_representatives: 10 - min_sample_cluster_size: 2 - max_leakage_count: 400 - mms_unique_quality_count: 3 diff --git a/flows/data_ingest.py b/flows/data_ingest.py deleted file mode 100644 index 596836e54..000000000 --- a/flows/data_ingest.py +++ /dev/null @@ -1,474 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -""" -The filestore instance name is: plinder-data-gen. - -""" -from __future__ import annotations - -from metaflow import FlowSpec, Parameter, kubernetes, environment, step, retry - - -MOUNT = "/plinder" -K8S = dict( - cpu=1, - image="us-east1-docker.pkg.dev/vantai-analysis/metaflow/plinder:v0.2.2-63-g71bd2d22", - node_selector={ - "topology.kubernetes.io/zone": "us-east1-b", - }, - persistent_volume_claims={ - "plinder-data-gen-pvc": MOUNT, - }, -) -ENV = dict( - vars=dict( - PLINDER_MOUNT=MOUNT, - PLINDER_RELEASE="2024-06", - PLINDER_ITERATION="", - ) -) -DATABASES = dict(cpu=90, memory=82000) -WORKSTATION = dict(cpu=14, memory=14000) -WORKSTATION_MEM = dict(cpu=5, memory=48000) -LARGE_MEM = dict( - cpu=7, - memory=380000, - tolerations=[ - dict( - effect="NoSchedule", - key="machine_type", - value="n1-custom-380", - ) - ] -) - - -class PlinderDataIngestFlow(FlowSpec): - config_file = Parameter("config_file", required=True) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def start(self): - from plinder.core.utils import gcs - from plinder.data.pipeline.config import get_config - from plinder.data.pipeline.pipeline import IngestPipeline - - assert isinstance(self.config_file, str) - if not self.config_file.startswith("gs:"): - raise ValueError("--config_file must be a gs:// path") - print(f"started data ingest run with config: {self.config_file}") - contents = gcs.download_as_str(gcs_path=self.config_file, bucket_name="plinder-collab-bucket") - self.pipeline = IngestPipeline(conf=get_config(config_contents=contents)) - # self.next(self.scatter_download_rcsb_files) - # self.next(self.scatter_make_entries) - self.next(self.scatter_structure_qc) - # self.next(self.scatter_collate_partitions) - # self.next(self.scatter_make_components_and_communities) - # self.next(self.scatter_make_links) - - # @kubernetes(**{**K8S, **LARGE_MEM, **{"cpu": 3.5, "memory": 175000}}) - # @environment(**ENV) - # @retry - # @step - # def scatter_collate_partitions(self): - # self.chunks = self.pipeline.scatter_collate_partitions() - # self.next(self.collate_partitions, foreach="chunks") - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def collate_partitions(self): - # self.pipeline.collate_partitions(self.input) - # self.next(self.join_collate_partitions) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_collate_partitions(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.make_mmp_index) - - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_download_rcsb_files(self): - # self.chunks = self.pipeline.scatter_download_rcsb_files() - # self.next(self.download_rcsb_files, foreach="chunks") - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def download_rcsb_files(self): - # self.pipeline.download_rcsb_files(self.input) - # self.next(self.join_download_rcsb_files) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_download_rcsb_files(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.download_alternative_datasets) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def download_alternative_datasets(self): - # self.pipeline.download_alternative_datasets() - # self.next(self.make_dbs) - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def make_dbs(self): - # self.pipeline.make_dbs() - # self.next(self.scatter_make_entries) - - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_entries(self): - # self.chunks = self.pipeline.scatter_make_entries() - # self.next(self.make_entries, foreach="chunks") - # - # @kubernetes(**{**K8S, **WORKSTATION}) - # @environment(**ENV) - # @retry - # @step - # def make_entries(self): - # self.pipeline.cfg.flow.make_entries_cpu = WORKSTATION["cpu"] - # self.reruns = self.pipeline.make_entries(self.input) - # self.next(self.join_make_entries) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_entries(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks", "reruns"]) - # self.rerun = self.pipeline.join_make_entries([inp.reruns for inp in inputs]) - # self.next(self.scatter_make_entries_second_try) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_entries_second_try(self): - # self.original_pdb_ids = self.pipeline.cfg.context.pdb_ids - # self.pipeline.cfg.context.pdb_ids = self.rerun - # self.chunks = self.pipeline.scatter_make_entries() - # self.next(self.make_entries_second_try, foreach="chunks") - # - # @kubernetes(**{**K8S, **WORKSTATION_MEM}) - # @environment(**ENV) - # @retry - # @step - # def make_entries_second_try(self): - # self.pipeline.cfg.flow.make_entries_cpu = WORKSTATION_MEM["cpu"] - # self.pipeline.make_entries(self.input) - # self.next(self.join_make_entries_second_try) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_entries_second_try(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks", "reruns"]) - # self.pipeline.cfg.context.pdb_ids = self.original_pdb_ids - # self.next(self.scatter_structure_qc) - # - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def scatter_structure_qc(self): - self.chunks = self.pipeline.scatter_structure_qc() - self.next(self.structure_qc, foreach="chunks") - - @kubernetes(**{**K8S, **{"memory": 4000}}) - @environment(**ENV) - @retry - @step - def structure_qc(self): - self.pipeline.structure_qc(self.input) - self.next(self.join_structure_qc) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def join_structure_qc(self, inputs): - self.pipeline = inputs[0].pipeline - self.merge_artifacts(inputs, exclude=["chunks"]) - self.pipeline.join_structure_qc([]) - self.next(self.scatter_score_linked_structures) - - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_system_archives(self): - # self.chunks = self.pipeline.scatter_make_system_archives() - # self.next(self.make_system_archives, foreach="chunks") - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def make_system_archives(self): - # self.pipeline.make_system_archives(self.input) - # self.next(self.join_make_system_archives) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_system_archives(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.scatter_make_ligands) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_ligands(self): - # self.chunks = self.pipeline.scatter_make_ligands() - # self.next(self.make_ligands, foreach="chunks") - # - # @kubernetes(**{**K8S, **WORKSTATION_MEM}) - # @environment(**ENV) - # @retry - # @step - # def make_ligands(self): - # self.pipeline.make_ligands(self.input) - # self.next(self.join_make_ligands) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_ligands(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.compute_ligand_fingerprints) - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def compute_ligand_fingerprints(self): - # self.pipeline.compute_ligand_fingerprints() - # self.next(self.scatter_make_ligand_scores) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_ligand_scores(self): - # self.chunks = self.pipeline.scatter_make_ligand_scores() - # self.next(self.make_ligand_scores, foreach="chunks") - # - # @kubernetes(**{**K8S, **WORKSTATION_MEM}) - # @environment(**ENV) - # @retry - # @step - # def make_ligand_scores(self): - # self.pipeline.make_ligand_scores(self.input) - # self.reruns = self.pipeline.make_ligand_scores(self.input) - # self.next(self.join_make_ligand_scores) - # - # @kubernetes(**K8S) - # @retry - # @step - # def join_make_ligand_scores(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.make_sub_dbs) - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def make_sub_dbs(self): - # self.pipeline.make_sub_dbs() - # self.next(self.scatter_run_batch_searches) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_run_batch_searches(self): - # self.chunks = self.pipeline.scatter_run_batch_searches() - # self.next(self.run_batch_searches, foreach="chunks") - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def run_batch_searches(self): - # self.pipeline.run_batch_searches(self.input) - # self.next(self.join_run_batch_searches) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_run_batch_searches(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.scatter_make_batch_scores) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_batch_scores(self): - # self.chunks = self.pipeline.scatter_make_batch_scores() - # self.next(self.make_batch_scores, foreach="chunks") - # - # @kubernetes(**{**K8S, **{"memory": 10000}}) - # @environment(**ENV) - # @retry - # @step - # def make_batch_scores(self): - # self.chunks = self.pipeline.make_batch_scores(self.input) - # self.next(self.join_make_batch_scores) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_batch_scores(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # # self.next(self.scatter_make_components_and_communities) - # self.next(self.make_mmp_index) # scatter_make_components_and_communities) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_components_and_communities(self): - # self.chunks = self.pipeline.scatter_make_components_and_communities() - # self.next(self.make_components_and_communities, foreach="chunks") - # - # @kubernetes(**{**K8S, **LARGE_MEM}) - # @environment(**ENV) - # @retry - # @step - # def make_components_and_communities(self): - # self.pipeline.make_components_and_communities(self.input) - # self.next(self.join_make_components_and_communities) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_components_and_communities(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.make_mmp_index) - # - # @kubernetes(**{**K8S, **WORKSTATION}) - # @environment(**ENV) - # @retry - # @step - # def make_mmp_index(self): - # self.pipeline.make_mmp_index() - # self.next(self.assign_apo_pred_systems) - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def assign_apo_pred_systems(self): - # self.pipeline.cfg.flow.assign_apo_pred_systems_cpus = DATABASES["cpu"] - # self.pipeline.assign_apo_pred_systems() - # self.next(self.end) - - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_make_links(self): - # self.chunks = self.pipeline.scatter_make_links() - # self.next(self.make_links, foreach="chunks") - # - # @kubernetes(**{**K8S, **DATABASES}) - # @environment(**ENV) - # @retry - # @step - # def make_links(self): - # self.pipeline.cfg.flow.make_links_cpu = DATABASES["cpu"] - 1 - # self.pipeline.make_links(self.input) - # self.next(self.join_make_links) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_make_links(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.scatter_make_linked_structures) - # - # @kubernetes(**{**K8S, **{"cpu": 28, "memory": 24000}}) - # @environment(**ENV) - # @retry - # @step - # def make_linked_structures(self): - # self.pipeline.cfg.flow.make_linked_structures_cpu = 26 - # self.pipeline.make_linked_structures() - # self.next(self.end) - # - @kubernetes(**{**K8S, **{"memory": 6000}}) - @environment(**ENV) - @retry - @step - def scatter_score_linked_structures(self): - self.chunks = self.pipeline.scatter_score_linked_structures() - self.next(self.score_linked_structures, foreach="chunks") - - @kubernetes(**{**K8S, **WORKSTATION, **{"memory": 28000}}) - @environment(**ENV) - @retry - @step - def score_linked_structures(self): - self.pipeline.cfg.flow.score_linked_structures_cpu = WORKSTATION["cpu"] - 1 - self.pipeline.score_linked_structures(self.input) - self.next(self.join_score_linked_structures) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def join_score_linked_structures(self, inputs): - self.pipeline = inputs[0].pipeline - self.pipeline.join_score_linked_structures(inputs) - self.merge_artifacts(inputs, exclude=["chunks"]) - self.next(self.end) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def end(self): - print(f"finished data ingest run with config: {self.config_file}") - - -if __name__ == "__main__": - PlinderDataIngestFlow() diff --git a/flows/data_ingest_report.py b/flows/data_ingest_report.py deleted file mode 100644 index 423d4be49..000000000 --- a/flows/data_ingest_report.py +++ /dev/null @@ -1,46 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -""" -The filestore instance name is: plinder-data-gen. -""" - -from metaflow import FlowSpec, kubernetes, environment, step, retry - -import report - -MOUNT = "/plinder" - -K8S = dict( - cpu=1, - image="ghcr.io/plinder-org/plinder:v0.1.1", - persistent_volume_claims={ - "plinder-data-gen-pvc": MOUNT, - }, -) -ENV = dict( - vars=dict( - PLINDER_MOUNT=MOUNT, - PLINDER_RELEASE="2024-04", - ) -) - - -class PlinderDataIngestReportFlow(FlowSpec): - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def start(self): - self.dfs = report.main(upload=True) - self.next(self.end) - - @step - def end(self): - for name, df in self.dfs.items(): - df.to_csv(f"reports/{name}.csv", index=False) - - - -if __name__ == '__main__': - PlinderDataIngestReportFlow() diff --git a/flows/docker.py b/flows/docker.py deleted file mode 100644 index 582600ed2..000000000 --- a/flows/docker.py +++ /dev/null @@ -1,419 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import logging -from argparse import ArgumentParser -from os import environ -from pathlib import Path -from shlex import split -from shutil import which -from subprocess import PIPE, check_output -from sys import argv as sys_argv -from typing import List, Optional - -from proc import Proc - -logging.basicConfig(level=logging.INFO) -LOG = logging.getLogger("doc") -DEPENDENCY_BLOCKS = "test,pipeline,plots" - - -def get_dev_tag() -> str: - """ - Get the current git describe which includes base image tag - and whether or not the repository is in a dirty (uncommitted) - state. - - Returns - ------- - tag : str - current git describe - """ - return check_output( - [ - "git", - "describe", - "--tags", - "--always", - "--dirty", - "--abbrev=8", - ], - text=True, - ).strip() - - -def get_version_bump(base_tag: str | None = None) -> str: - """ - Inspect the git history for "bumpversion {phrase}" - and return the new version. - """ - if base_tag is None: - current = get_dev_tag() - base_tag = current.split("-")[0] - bump = "patch" - tokens = [ - "bumpversion major", - "bumpversion minor", - "bumpversion skip", - ] - for token in tokens: - log = check_output( - split( - " ".join( - [ - "git", - "log", - f"{base_tag}..HEAD", - "--oneline", - "--grep", - f"'{token}'", - "--format=%s", - ] - ) - ), - text=True, - ).strip() - # origin/main hack was to get around docs branch but isn'try: - # present before pushing the tag back to main so just search for PR number - if log and "(#" in log: - bump = token.split()[1] - break - if bump == "skip": - return "" - try: - import semver - - new_version = getattr(semver, f"bump_{bump}")(base_tag.lstrip("v")) - new_version = f"v{new_version}" - print(new_version) - return new_version - except ImportError: - LOG.error("could not import semver") - return "" - - -def get_image() -> str: - """ - Minimize the diff if any of this changes - """ - url = "ghcr.io" - organization = "plinder-org" - image_name = "plinder" - return f"{url}/{organization}/{image_name}" - - -def get_docker() -> str: - """ - Sanity check for docker in environment - """ - docker = which("docker") - if docker is None: - raise ValueError("could not find docker executable!") - if not (Path.cwd() / "docker-compose.yml").is_file(): - raise ValueError("could not find docker-compose.yml, are you in repo root?") - return docker - - -def get_env(tag: str | None = None) -> dict[str, str]: - """ - Get the build env that simulates docker compose - - Parameters - ---------- - tag : str, default=None - the tag to use instead of the current dev tag - - Returns - ------- - env : dict[str, str] - the build environment - """ - image_repo = "/".join(get_image().split("/")[:-1]) - dev_tag = get_dev_tag() - base_tag = dev_tag.split("-")[0] - build_tag = tag or dev_tag - LOG.info(f"get_env: base_tag={base_tag} build_tag={build_tag}") - return { - **environ, - **{ - "BASE_TAG": base_tag, - "IMAGE_REPO": image_repo, - "BUILD_TAG": build_tag, - "INDEX_URL": "https://pypi.org/simple", - }, - } - - -def pull_base_image(build: bool = False, promote: bool = False) -> None: - """ - Make sure the base image is up to date. Optionally - promote the image tag using semver by inspecting the - git history for "bumpverson {phrase}". - - Parameters - ---------- - promote : bool, default=False - if True, promote the image tag using semver - """ - docker = get_docker() - env = get_env() - cmd = [docker, "compose", "pull", "base", "--quiet"] - Proc(cmd, env=env).execute() - if build: - cmd = [ - docker, - "build", - "-f", - "dockerfiles/base/Dockerfile", - "-t", - f"{env['IMAGE_REPO']}/plinder-base:{env['BASE_TAG']}", - "--secret", - "id=INDEX_URL", - "--build-arg", - f"BASE_TAG={env['BASE_TAG']}", - "--build-arg", - f"DEPENDENCY_BLOCKS={DEPENDENCY_BLOCKS}", - (Path.cwd() / "dockerfiles/base").as_posix(), - ] - Proc(cmd, env=env).execute() - if promote: - promote_base_image(env) - - -def promote_base_image(env: dict[str, str]) -> None: - """ - Promote the base image - """ - base_tag = env["BASE_TAG"] - new_tag = get_version_bump(base_tag) - if not new_tag: - LOG.info("skipping base image promotion") - return - image = f"{env['IMAGE_REPO']}/plinder-base" - orig_image = f"{image}:{base_tag}" - new_image = f"{image}:{new_tag}" - LOG.info(f"promoting base image to {new_tag}") - docker = get_docker() - Proc([docker, "tag", orig_image, new_image], env=env).execute() - check_output(["git", "tag", new_tag]) - - -def build_image(tag: str | None = None, push: bool = False) -> str: - """ - Build the image - - Parameters - ---------- - tag : str, default=None - the tag to use instead of the current dev tag - push : bool, default=False - push the image to the artifact registry - - Returns - ------- - image : str - the full image including tag - """ - check_output(["git", "fetch", "--tags"]) - docker = get_docker() - env = get_env(tag) - image = f"{env['IMAGE_REPO']}/plinder" - build_tag = env["BUILD_TAG"] - registry = environ.get("PLINDER_REGISTRY", "/".join(get_image().split("/")[:-1])) - cmd = [ - docker, - "build", - "-f", - "dockerfiles/main/Dockerfile", - "-t", - f"{env['IMAGE_REPO']}/plinder:{build_tag}", - "-t", - f"{registry}/plinder:{build_tag}", - "--secret", - "id=INDEX_URL", - "--build-arg", - f"BASE_IMAGE={env['IMAGE_REPO']}/plinder-base", - "--build-arg", - f"BASE_TAG={env['BASE_TAG']}", - "--build-arg", - f"DEPENDENCY_BLOCKS={DEPENDENCY_BLOCKS}", - Path.cwd().as_posix(), - ] - Proc(cmd, env=env).execute() - if push: - cmd = [docker, "push", f"{registry}/plinder:{build_tag}"] - Proc(cmd, env=env).execute() - return f"{image}:{build_tag}" - - -def test_image( - tag: str, - push: bool = False, - args: Optional[List[str]] = None, - dirty: bool = False, -) -> None: - """ - Run the test service from docker compose. Optionally - push both the base and plinder images to the artifact - registry. - - Parameters - ---------- - tag : str - the tag to use instead of the current dev tag - push : bool, default=False - if True, push images to the artifact registry - args : List[str], default=None - the arguments to pass to the image - dirty : bool, default=False - if True, mount the current working tree - """ - env = get_env(tag) - docker = get_docker() - cmd = [docker, "compose", "run", "-e", "PLINDER_OFFLINE=true"] - if dirty: - cmd.extend(["-v", f"{Path.cwd()}/src/plinder:/opt/conda/lib/python3.9/site-packages/plinder"]) - cmd.append("test") - if args is not None and len(args): - cmd.extend( - split(f'''/bin/bash -c "python -m pytest -n auto -v {' '.join(args)} && cp .coverage reports/.coverage"''') - ) - Proc(cmd, env=env).execute() - if push: - cmd = [docker, "compose", "push", "base", "plinder", "--quiet"] - Proc(cmd, env=env).execute() - - -def run_image( - args: Optional[List[str]] = None, - build: bool = False, - tag: str | None = None, - dirty: bool = False, - it: bool = False, - script: str | None = None, -) -> None: - """ - Run the image mounting the current working tree. This can be - convenient for debugging during development. - - Parameters - ---------- - image : str - the image to run - args : List[str], default=None - the arguments to pass to the image - """ - tag = tag or "latest" - image = build_image(tag=tag) if build else get_image() + ":" + tag - docker = which("docker") - if docker is None: - raise ValueError("could not find docker executable!") - home = Path.home() - host = Path.cwd() / "src" - guest = "/opt/conda/lib/python3.10/site-packages/plinder" - app = "/app/src" - if not host.is_dir(): - raise RuntimeError(f"could not find {host}, please run from repo root") - cmd = [ - docker, - "run", - "--platform", - "linux/amd64", - "-e", - "PLINDER_TEST_BASE_DIR=/app", - "-v", - f"{host.parent}/tests:/app/tests/", - "-v", - f"{host.parent}/column_descriptions:/app/column_descriptions/", - "-e", - "PLINDER_MOUNT=/plinder", - "-e", - "PLINDER_LOG_LEVEL=10", - "-v", - f"{home}/.local/share/plinder:/plinder", - "-v", - f"{host}/plinder:{guest}", - "-v", - f"{host}:{app}", - ] - if script: - cmd.extend(["-v", f"{host.parent}/{script}:{Path(app).parent}/{script}"]) - if it: - import pty - - pty.spawn(cmd + ["-it", image, "/bin/bash"]) - return - cmd.append(image) - if args is not None: - cmd.extend(args) - Proc(cmd).execute() - - -def main(argv: Optional[List[str]] = None): - """ - The main entrypoint for the docker helper - - Parameters - ---------- - argv : List[str], default=None - the command line arguments - """ - if argv is None: - argv = sys_argv[1:] - parser = ArgumentParser(prog="plinder docker helper") - subs = parser.add_subparsers(help="subcommand", dest="command") - subs.add_parser("bump", help="Get version bump") - pull = subs.add_parser("pull", help="Pull the base image") - pull.add_argument( - "--promote", - default=False, - action="store_true", - help="Promote the image tag using semver", - ) - build = subs.add_parser("build", help="Build the app image") - test = subs.add_parser("test", help="Test the app image") - test.add_argument("--dirty", default=False, action="store_true", help="Mount current working tree") - run = subs.add_parser("run", help="Run the app image") - run.add_argument("--it", default=False, action="store_true", help="Run in interactive mode") - run.add_argument("--script", default="", help="Script to run") - run.add_argument("--dirty", default=False, action="store_true", help="Mount current working tree") - for sub in [build, test, run]: - sub.add_argument( - "--tag", default=None, help="The image tag to pass to build_image", - ) - for sub in [build, test]: - sub.add_argument( - "--push", - default=False, - action="store_true", - help="Push the image to the artifact registry", - ) - for sub in [pull, run]: - sub.add_argument( - "--build", - default=False, - action="store_true", - help="Build the image before running", - ) - ns, args = parser.parse_known_args() - nsargs = vars(ns) - if len(args): - nsargs["args"] = args - command = nsargs.pop("command") - func = { - "bump": get_version_bump, - "pull": pull_base_image, - "build": build_image, - "test": test_image, - "run": run_image, - } - kwargs = {} if command == "bump" else nsargs - if command is None: - parser.print_help() - exit() - func[command](**kwargs) - - -if __name__ == "__main__": - main() diff --git a/flows/proc.py b/flows/proc.py deleted file mode 100644 index 1c4b74594..000000000 --- a/flows/proc.py +++ /dev/null @@ -1,77 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -import io -import logging -from subprocess import PIPE, STDOUT, Popen -from typing import Any, Dict, List, Optional, Union - -logging.basicConfig(level=logging.INFO) -LOG = logging.getLogger("proc") - - -class Proc(Popen): - """ - An opinionated Popen with an execute method - to mirror communicate that handles input as strings, - supports early return, and logs as the process runs. - Also retain stdout and stderr as a list of strings - for downstream access. - """ - - def __init__( - self, - *args, - stdin=PIPE, - stdout=PIPE, - stderr=STDOUT, - text=True, - **kwargs, - ): - super().__init__( - *args, - stdin=stdin, - stdout=stdout, - stderr=stderr, - text=text, - **kwargs, - ) - self._stderr = stderr - # squelch the static type checkers that - # see these pipes as None since we're using - # PIPEs for everything - self.stdin: io.TextIOWrapper - self.stdout: io.TextIOWrapper - self.stderr: io.TextIOWrapper - - def execute( - self, - *, - inputs: Optional[str] = None, - ) -> None: - """ - Like Popen.communicate but tail output - - Parameters - ---------- - inputs : str - a command to pass to the subprocess - - """ - if isinstance(self.args, list): - LOG.info(" ".join(map(str, self.args))) - else: - LOG.info(self.args) - - streams = [("stdout", "stdout"), ("stderr", "stderr")] - if self._stderr == STDOUT: - streams = [("stdout", "stream")] - with self: - try: - if inputs is not None: - self.stdin.write(inputs) - self.stdin.close() - for attr, stream in streams: - for line in getattr(self, attr): - LOG.info(f"{stream}: {line.rstrip()}") - except Exception: - self.kill() diff --git a/flows/report.py b/flows/report.py deleted file mode 100644 index 3b426f18f..000000000 --- a/flows/report.py +++ /dev/null @@ -1,111 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -import os -import json -from dataclasses import dataclass, asdict -from pathlib import Path - - -@dataclass -class PDB: - two_char_code: str - pdb_id: str - ingest: int - report: int - entry: int - num_holo: int - num_apo: int - num_system: int - - -def get_pdb_data(base: str, pdb_dir: str) -> PDB: - two_char_code = pdb_dir[-3:-1] - pdb_id = pdb_dir[-4:] - entry_dir = f"{base}/entries/{two_char_code}" - num_holo = 0 - num_apo = 0 - num_system = 0 - entry = int(os.path.exists(f"{entry_dir}/{pdb_id}.json")) - if entry: - with open(f"{entry_dir}/{pdb_id}.json") as f: - contents = json.load(f) - num_system = len(contents["systems"]) - for chain in contents.get("chains", {}).values(): - if chain.get("holo"): - num_holo += 1 - else: - num_apo += 1 - return PDB( - two_char_code=two_char_code, - pdb_id=pdb_id, - ingest=1, - report=int(os.path.exists(f"{base}/reports/{two_char_code}/{pdb_id}/{pdb_id}_validation.xml.gz")), - entry=entry, - num_holo=num_holo, - num_apo=num_apo, - num_system=num_system, - ) - - -def main(upload: bool = False): - import pandas as pd - - plinder_mount = os.getenv("PLINDER_MOUNT") - plinder_release = os.getenv("PLINDER_RELEASE") - base = f"{plinder_mount}/{plinder_release}" - total_cifs = 0 - total_reports = 0 - Path("reports").mkdir(exist_ok=True) - pdbs = [] - fails = [] - for i, two_char_code in enumerate(sorted(os.listdir(f"{base}/ingest"))): - if not i % 25: - print(i, end=" ", flush=True) - pdbs.extend([ - get_pdb_data(base, pdb_dir) for pdb_dir in - os.listdir(f"{base}/ingest/{two_char_code}") - ]) - fail_log = f"{base}/entries/{two_char_code}/failures.csv" - if os.path.exists(fail_log): - fails.append(pd.read_csv(fail_log)) - pdbs = pd.DataFrame([asdict(pdb) for pdb in pdbs]) - failures = pd.concat(fails).drop_duplicates(subset="pdb_id", keep="last").reset_index(drop=True) - pdbs.to_csv("reports/pdbs.csv", index=False) - failures.to_csv("reports/failures.csv", index=False) - if upload: - import gcs - - gcs.upload_report_from_file("reports/pdbs.csv") - gcs.upload_report_from_file("reports/failures.csv") - - # print - total_cifs = len(pdbs.index) - total_reports = pdbs["report"].sum() - total_entries = pdbs["entry"].sum() - total_systems = pdbs["num_system"].sum() - total_holo = pdbs["num_holo"].sum() - total_apo = pdbs["num_apo"].sum() - missing_entries = total_cifs - total_entries - failed_entries = len(failures.index) - msg_counts = failures["error"].value_counts() - print(f"""\ -total mmcifs : {total_cifs} -total reports : {total_reports} -total entries : {total_entries} -total systems : {total_systems} -total holo chains : {total_holo} -total apo chains : {total_apo} -missing entries : {missing_entries} -failed entries : {failed_entries} -most common failure : {msg_counts.iloc[0]} - -CSVs saved to reports/ directory for further analysis -""") - return { - "pdbs": pdbs, - "failures": failures, - } - - -if __name__ == "__main__": - main() diff --git a/flows/split_eval.py b/flows/split_eval.py deleted file mode 100644 index 7988f6981..000000000 --- a/flows/split_eval.py +++ /dev/null @@ -1,163 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 - -from __future__ import annotations - -from metaflow import FlowSpec, Parameter, kubernetes, environment, step, retry - - -MOUNT = "/plinder" -K8S = dict( - cpu=1, - image="us-east1-docker.pkg.dev/vantai-analysis/metaflow/plinder:v0.1.3-41-gd139d52b-dirty", - node_selector={ - "topology.kubernetes.io/zone": "us-east1-b", - }, - persistent_volume_claims={ - "plinder-data-gen-pvc": MOUNT, - }, -) -ENV = dict( - vars=dict( - PLINDER_MOUNT=MOUNT, - PLINDER_RELEASE="2024-06", - PLINDER_ITERATION="", - ) -) -LARGE_MEM = dict( - cpu=7, - memory=360000, - tolerations=[ - dict( - effect="NoSchedule", - key="machine_type", - value="n1-custom-380", - ) - ] -) -WORKSTATION = dict(cpu=14, memory=14000) -PROTEIN_LEAKAGE = dict( - cpu=10, - memory=40000, -) -LIGAND_LEAKAGE = dict( - cpu=4, - memory=10000, -) - - -class PlinderSplitEvalFlow(FlowSpec): - config_file = Parameter("config_file", required=True) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def start(self): - from plinder.core.utils import gcs - from plinder.data.pipeline.config import get_config - from plinder.data.pipeline.pipeline import IngestPipeline - - assert isinstance(self.config_file, str) - if not self.config_file.startswith("gs:"): - raise ValueError("--config_file must be a gs:// path") - print(f"started split eval run with config: {self.config_file}") - contents = gcs.download_as_str(gcs_path=self.config_file, bucket_name="plinder-collab-bucket") - self.pipeline = IngestPipeline(conf=get_config(config_contents=contents)) - self.next(self.make_mmp_index) - - @kubernetes(**{**K8S, **WORKSTATION}) - @environment(**ENV) - @retry - @step - def make_mmp_index(self): - self.pipeline.make_mmp_index() - self.next(self.scatter_make_splits) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def scatter_make_splits(self): - self.chunks = self.pipeline.scatter_make_splits() - self.next(self.make_splits, foreach="chunks") - - @kubernetes(**{**K8S, **LARGE_MEM}) - @environment(**ENV) - @retry - @step - def make_splits(self): - self.pipeline.make_splits(self.input) - self.next(self.join_make_splits) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def join_make_splits(self, inputs): - self.pipeline = inputs[0].pipeline - self.merge_artifacts(inputs, exclude=["chunks"]) - self.next(self.end) - - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_compute_ligand_leakage(self): - # self.chunks = self.pipeline.scatter_compute_ligand_leakage() - # self.next(self.compute_ligand_leakage, foreach="chunks") - # - # @kubernetes(**{**K8S, **LIGAND_LEAKAGE}) - # @environment(**ENV) - # @retry - # @step - # def compute_ligand_leakage(self): - # self.pipeline.compute_ligand_leakage(self.input) - # self.next(self.join_compute_ligand_leakage) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_compute_ligand_leakage(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks"]) - # self.next(self.scatter_compute_protein_leakage) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def scatter_compute_protein_leakage(self): - # self.chunks = self.pipeline.scatter_compute_protein_leakage() - # self.next(self.compute_protein_leakage, foreach="chunks") - # - # @kubernetes(**{**K8S, **PROTEIN_LEAKAGE}) - # @environment(**ENV) - # @retry - # @step - # def compute_protein_leakage(self): - # self.pipeline.compute_protein_leakage(self.input) - # self.next(self.join_compute_protein_leakage) - # - # @kubernetes(**K8S) - # @environment(**ENV) - # @retry - # @step - # def join_compute_protein_leakage(self, inputs): - # self.pipeline = inputs[0].pipeline - # self.merge_artifacts(inputs, exclude=["chunks", "run_leakage"]) - # self.next(self.end) - - @kubernetes(**K8S) - @environment(**ENV) - @retry - @step - def end(self): - print("finished split eval run with:") - print(f"pipeline config: {self.config_file}") - print(f"split config dir: {self.pipeline.cfg.scatter.split_config_dir}") - - -if __name__ == "__main__": - PlinderSplitEvalFlow() diff --git a/mypy.ini b/mypy.ini deleted file mode 100644 index 006ff07a6..000000000 --- a/mypy.ini +++ /dev/null @@ -1,7 +0,0 @@ -[mypy] -strict = True -ignore_missing_imports = True -disallow_untyped_decorators = False - -[mypy-plinder._version] -ignore_errors = True diff --git a/notebooks/archive/custom_temporal_split.ipynb b/notebooks/archive/custom_temporal_split.ipynb new file mode 100644 index 000000000..93f37a67e --- /dev/null +++ b/notebooks/archive/custom_temporal_split.ipynb @@ -0,0 +1,193 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Archived custom temporal split\n", + "\n", + "PLINDER publishes annotations and representative-cover assignments rather than one mandatory train/test split. This example builds a small, reproducible split table with a release-date cutoff and a ligand-family separation rule." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "\n", + "os.environ.setdefault(\"PLINDER_RELEASE\", \"2026-07\")\n", + "os.environ.setdefault(\"PLINDER_RELEASE_NUMBER\", \"1\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "\n", + "from plinder.core import query_table" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Select the candidate systems\n", + "\n", + "The annotation table has one row per ligand. Restricting this example to systems with one proper ligand gives one row per system. Entry release dates are stored once in `entry_metadata`; requesting the date selects that table automatically. The pocket-residue and interaction bounds are example statistical criteria; choose bounds suited to the intended evaluation." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "cluster_col = (\n", + " \"tanimoto_similarity_ecfp4_1024__70__ligand__set_cover\"\n", + ")\n", + "columns = [\n", + " \"system_id\",\n", + " \"entry_pdb_id\",\n", + " \"ligand_id\",\n", + " \"ligand_unique_ccd_code\",\n", + " \"system_pass_validation_criteria\",\n", + " \"system_proper_num_pocket_residues\",\n", + " \"system_proper_num_interactions\",\n", + " \"entry_release_date\",\n", + " cluster_col,\n", + "]\n", + "systems = query_table(\n", + " \"annotation\",\n", + " columns=columns,\n", + " filters=[\n", + " (\"ligand_is_proper\", \"==\", True),\n", + " (\"system_proper_num_ligand_chains\", \"==\", 1),\n", + " (\"system_proper_num_pocket_residues\", \">=\", 5),\n", + " (\"system_proper_num_pocket_residues\", \"<=\", 100),\n", + " (\"system_proper_num_interactions\", \">=\", 3),\n", + " ],\n", + ")\n", + "systems[\"entry_release_date\"] = pd.to_datetime(\n", + " systems[\"entry_release_date\"]\n", + ")\n", + "assert not systems[\"system_id\"].duplicated().any()\n", + "systems.shape" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Keep only ligand families that are entirely post-cutoff\n", + "\n", + "A system is eligible for the test set only when it was released after the cutoff and no pre-cutoff candidate has the same 70% Tanimoto set-cover label. Post-cutoff systems in mixed families, and systems without a cover label, are marked `removed`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "cutoff = pd.Timestamp(\"2021-09-30\")\n", + "is_post_cutoff = systems[\"entry_release_date\"] > cutoff\n", + "is_train_period = systems[\"entry_release_date\"].le(cutoff)\n", + "cluster_has_pre_cutoff = (\n", + " is_train_period\n", + " .groupby(systems[cluster_col], dropna=False)\n", + " .transform(\"any\")\n", + ")\n", + "is_pure_post_cutoff = (\n", + " is_post_cutoff\n", + " & systems[cluster_col].notna()\n", + " & ~cluster_has_pre_cutoff\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "systems[\"split\"] = \"removed\"\n", + "systems.loc[is_train_period, \"split\"] = \"train\"\n", + "systems.loc[is_pure_post_cutoff, \"split\"] = \"test\"\n", + "systems[\"split\"].value_counts()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Check the two conditions directly: test systems are post-cutoff, and their published ligand-family labels do not occur in training." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "test_rows = systems[systems[\"split\"] == \"test\"]\n", + "train_clusters = set(\n", + " systems.loc[systems[\"split\"] == \"train\", cluster_col].dropna()\n", + ")\n", + "test_clusters = set(test_rows[cluster_col].dropna())\n", + "assert (test_rows[\"entry_release_date\"] > cutoff).all()\n", + "assert systems.loc[systems[\"split\"] == \"train\", \"entry_release_date\"].le(cutoff).all()\n", + "assert train_clusters.isdisjoint(test_clusters)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Create the compact table expected by downstream code. Additional columns can be retained for auditing." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "split_table = systems[[\"system_id\", \"split\"]].copy()\n", + "split_table.head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "A set-cover label groups each member with a chosen representative; it is not a transitive similarity component. This recipe prevents shared published labels across train and test, but does not prove that every cross-split ligand pair is below 70% Tanimoto. Use the all-vs-all ligand scores when that stricter pairwise guarantee is required. The same pattern can combine ligand, pocket, and interface cover labels depending on the leakage definition." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/examples/mlsb_challenge.md b/notebooks/archive/mlsb_challenge_2024.md similarity index 99% rename from docs/examples/mlsb_challenge.md rename to notebooks/archive/mlsb_challenge_2024.md index 160d05388..9530004ae 100644 --- a/docs/examples/mlsb_challenge.md +++ b/notebooks/archive/mlsb_challenge_2024.md @@ -1,4 +1,4 @@ -# MLSB/P(L)INDER Challenge: Overview and details +# Archived MLSB/P(L)INDER Challenge: Overview and details ## Objectives diff --git a/pyproject.toml b/pyproject.toml index 2d415714e..bfef683e5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,29 +2,23 @@ name = "plinder" dynamic = ["version"] dependencies = [ - "biotite >= 1.0", + "biotite >= 1.2", "numpy", + "threadpoolctl>=3.6", "pandas", - "typing_extensions", "pydantic", "tqdm", - "plotly", - "nbformat", - "gemmi", - "rdkit>=2024.03.6", + "peppr>=0.13", + "voronotalt>=1.1", + "rdkit>=2025.09.1", "pyarrow", "omegaconf", - "mmcif", - "eval_type_backport", - "posebusters", - "duckdb", + "duckdb>=1.5", "cloudpathlib>=0.25,<0.26", - "mols2grid", - "six", ] -description = "PLINDER: The Protein-Ligand INteraction Dataset and Evaluation Resource" +description = "PLINDER: Protein & Ligand INteraction Dataset and Evaluation Resource" readme = "README.md" -requires-python = ">=3.10" +requires-python = ">=3.12" classifiers = [ "Programming Language :: Python :: 3", "License :: OSI Approved :: Apache Software License", @@ -37,14 +31,13 @@ Issues = "https://github.com/plinder-org/plinder/issues" [project.scripts] plinder_download = "plinder.core.index.utils:download_plinder_cmd" -plinder_eval = "plinder.eval.docking.write_scores:evaluate_cmd" -plinder_stratify = "plinder.eval.docking.stratify_test_set:stratify_cmd" -plinder_plot = "plinder.eval.docking.make_plots:plot_cmd" +plinder_eval = "plinder.eval.cli:main" +plinder_prepare_release = "plinder.data.pipeline.public_release:main" [project.optional-dependencies] -data = ["google-cloud-storage", "gcsfs"] +data = ["google-cloud-storage", "gcsfs", "numba"] lint = [ - "ruff == 0.1.2", + "ruff == 0.9.4", "pre-commit == 2.21.0", ] test = [ @@ -52,11 +45,12 @@ test = [ "pytest == 7.2.0", "pytest-cov == 4.0.0", "pytest-xdist == 3.6.1", + "tomli>=2", "build", "setuptools_scm[toml]", ] type = [ - "mypy==1.2.0", + "mypy==1.18.2", "cloudpathlib>=0.25,<0.26", "types-PyYAML", "types-requests", @@ -67,6 +61,9 @@ dev = [ loader = [ "torch", ] +eval = [ + "posebusters>=0.6.5", +] plots = [ "matplotlib", "seaborn", @@ -75,7 +72,6 @@ plots = [ "scipy", ] docs = [ - "google-cloud-storage", "itables", "jupyter-sphinx", "jupyterlab_myst", @@ -92,6 +88,32 @@ docs = [ "matplotlib", ] +# Not published to PyPI (includes git-only packages); installed by default with +# `uv sync`. This is the complete development and CI environment. +[dependency-groups] +dev = [ + "plinder[dev,eval,loader,plots]", + "networkit>11.0", + "tabulate", + "pdb-validation", + "mmpdb", + "semver", +] + +[tool.uv.sources] +pdb-validation = { git = "https://git.scicore.unibas.ch/schwede/ligand-validation.git" } +mmpdb = { git = "https://github.com/rdkit/mmpdb.git" } +torch = [{ index = "pytorch-cpu", marker = "sys_platform == 'linux'" }] + +[tool.uv] +# networkit source builds need CMake; require a published wheel. +no-build-package = ["networkit"] + +[[tool.uv.index]] +name = "pytorch-cpu" +url = "https://download.pytorch.org/whl/cpu" +explicit = true + [build-system] build-backend = "setuptools.build_meta" requires = [ @@ -112,11 +134,14 @@ namespaces = false plinder = [ "**.yaml", "**.tsv", - "plinder/data/utils/annotations/static_files/artifacts_badlist.csv", + "plinder/data/annotations/static_files/*", ] [tool.ruff] line-length = 88 +preview = false + +[tool.ruff.lint] select = [ "F", "I", @@ -125,15 +150,29 @@ ignore = [ "E", "W", ] -preview = true -[tool.ruff.flake8-tidy-imports] +[tool.ruff.lint.flake8-tidy-imports] ban-relative-imports = "all" [tool.mypy] ignore_missing_imports = true strict = true disallow_untyped_decorators = false +untyped_calls_exclude = ["pyarrow"] +follow_imports_for_stubs = true + +[[tool.mypy.overrides]] +module = ["rdkit", "rdkit.*"] +follow_imports = "skip" + +[[tool.mypy.overrides]] +module = ["pyarrow", "pyarrow.*"] +follow_imports = "skip" + +[[tool.mypy.overrides]] +module = "plinder.core.loader.dataset" +# Torch is an optional dependency and is absent from the lightweight type-check job. +disallow_subclassing_any = false [[tool.mypy.overrides]] module = "plinder._version" diff --git a/requirements_data.txt b/requirements_data.txt deleted file mode 100644 index ef7f6244d..000000000 --- a/requirements_data.txt +++ /dev/null @@ -1,6 +0,0 @@ ---only-binary=networkit - networkit > 11.0 - tabulate - pdb-validation @ git+https://git.scicore.unibas.ch/schwede/ligand-validation.git - mmpdb @ git+https://github.com/rdkit/mmpdb.git - https://download.pytorch.org/whl/cpu/torch-2.5.1%2Bcpu-cp312-cp312-linux_x86_64.whl#sha256=4856f9d6925121d13c2df07aa7580b767f449dfe71ae5acde9c27535d5da4840 diff --git a/scripts/build_r2_manifest.py b/scripts/build_r2_manifest.py deleted file mode 100644 index 6627a57cc..000000000 --- a/scripts/build_r2_manifest.py +++ /dev/null @@ -1,51 +0,0 @@ -"""Build the release's HTTP listing from audited GCS metadata, without cloud I/O.""" - -import argparse -import base64 -import gzip -import hashlib -import json -from pathlib import Path - - -def build(inventory: Path, destination: Path) -> int: - shards = json.loads((inventory / "manifest-files.json").read_text()) - records = {} - for shard in shards: - path = (inventory / shard["path"]).resolve() - if not path.is_relative_to(inventory.resolve()): - raise ValueError("Invalid inventory path") - if hashlib.sha256(path.read_bytes()).hexdigest() != shard["sha256"]: - raise ValueError("Inventory checksum mismatch") - with gzip.open(path, "rt") as stream: - for line in stream: - r = json.loads(line) - if not r["name"].startswith("2024-06/v2/"): - raise ValueError("Unexpected release") - key = r["name"][len("2024-06/v2/") :] - if key.endswith("/"): - continue - if ( - not key - or "\\" in key - or any(p in {"", ".", ".."} for p in key.split("/")) - or key in records - ): - raise ValueError("Invalid or duplicate object key") - size = int(r["size"]) - if size < 0 or len(base64.b64decode(r["md5Hash"], validate=True)) != 16: - raise ValueError("Invalid object metadata") - records[key] = {"key": key, "size": size, "md5": r["md5Hash"]} - destination.parent.mkdir(parents=True, exist_ok=True) - with gzip.open(destination, "wt") as stream: - for key in sorted(records): - stream.write(json.dumps(records[key], separators=(",", ":")) + "\n") - return len(records) - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description=__doc__) - parser.add_argument("inventory", type=Path) - parser.add_argument("destination", type=Path) - args = parser.parse_args() - print(build(args.inventory, args.destination)) diff --git a/scripts/prepare_ingest_reference_data.py b/scripts/prepare_ingest_reference_data.py new file mode 100644 index 000000000..99c5b5fb4 --- /dev/null +++ b/scripts/prepare_ingest_reference_data.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Prepare shared ingest reference data on a machine with internet access.""" + +from __future__ import annotations + +import argparse +import os +import time +from pathlib import Path + +from plinder.data.pipeline.tasks import download_alternative_datasets + + +def _is_truthy(value: str | None) -> bool: + return value is not None and value.lower() in {"1", "true", "yes", "on"} + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("output_root", type=Path) + parser.add_argument("--threads", type=int, default=4) + parser.add_argument("--force", action="store_true") + args = parser.parse_args() + + if _is_truthy(os.environ.get("PLINDER_OFFLINE")) or _is_truthy( + os.environ.get("PLINDER_OFFLINE_MODE") + ): + raise RuntimeError( + "reference preparation requires internet access; unset " + "PLINDER_OFFLINE and PLINDER_OFFLINE_MODE" + ) + + started = time.perf_counter() + download_alternative_datasets( + data_dir=args.output_root.resolve(), + threads=args.threads, + force_update=args.force, + ) + print( + f"prepared reference data in {time.perf_counter() - started:.1f}s " + f"under {args.output_root.resolve() / 'dbs'}" + ) + + +if __name__ == "__main__": + main() diff --git a/scripts/slurm/README.md b/scripts/slurm/README.md new file mode 100644 index 000000000..545b0acbc --- /dev/null +++ b/scripts/slurm/README.md @@ -0,0 +1,645 @@ +# Batched PDB ingest on Slurm + +The entry jobs read the managed NextGen mmCIF and validation archives directly. +They do not stage inputs or create symlinks. + +Example ingest configurations are in [`configs/ingest`](configs/ingest). + +Set site-specific locations in the submission environment: + +```bash +export PLINDER_ENV_ROOT=/path/to/plinder/environment +export PLINDER_PDB_NEXTGEN_ROOT=/path/to/pdb_nextgen/data/entries/divided +export PLINDER_VALIDATION_ROOT=/path/to/validation_reports +export OUTPUT_ROOT=/path/to/ingest-output +``` + +Prepare shared reference data once on a node with internet access: + +```bash +python scripts/prepare_ingest_reference_data.py "${OUTPUT_ROOT}" --threads 4 +``` + +If the BindingDB TSV was downloaded but its measurement and candidate Parquet +files still need to be built, it can be transformed on an offline Slurm node: + +```bash +sbatch \ + --output="${OUTPUT_ROOT}/logs/transform-bindingdb-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT \ + scripts/slurm/transform_bindingdb.sbatch "${OUTPUT_ROOT}" +``` + +For a full release, first create a size-balanced manifest. This scans only local +metadata and does not download structure or validation files: + +```bash +python -m plinder.data.pipeline.ingest manifest \ + "${PLINDER_PDB_NEXTGEN_ROOT}" \ + "${PLINDER_VALIDATION_ROOT}" \ + "${OUTPUT_ROOT}/manifests/pdb-nextgen-all.txt" \ + --batch-size 100 --threads 8 +``` + +The neighboring `.txt.json` report contains the exact entry and batch counts, +compressed-CIF size distribution, and largest inputs; `.txt.entries.tsv` retains +the full size inventory for sampling and runtime analysis. Add `--check-validation` +only when an up-front XML availability audit is worth the extra metadata I/O. +Ordinary ingest records exact XML availability per entry. Each contiguous 100-line +slice is balanced by compressed CIF bytes. Entries within each slice run smallest +first, so a 30-minute timeout leaves the expensive tail for the retry rather than +discarding time before many small entries are completed. + +Submit the complete one-CPU array, replacing `LAST_BATCH_INDEX` with +`batch_count - 1` from the report. No array throttle is imposed here; Slurm can +use all concurrency allowed by available capacity and fair-share: + +```bash +sbatch \ + --array=0-LAST_BATCH_INDEX \ + --output="${OUTPUT_ROOT}/logs/ingest-batch-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_PDB_NEXTGEN_ROOT,PLINDER_VALIDATION_ROOT \ + scripts/slurm/ingest_pdb_batch.sbatch \ + "${OUTPUT_ROOT}/manifests/pdb-nextgen-all.txt" "${OUTPUT_ROOT}" 100 +``` + +The batch runner records progress atomically after every PDB ID. Resubmitting the +same array skips entries whose per-entry metrics and outputs are complete. This +makes it safe to retry the full array under the longer QoS; normally only timed-out +or failed entries do work: + +```bash +sbatch \ + --qos=6hours \ + --mem=64G \ + --array=0-LAST_BATCH_INDEX \ + --output="${OUTPUT_ROOT}/logs/ingest-batch-retry-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_PDB_NEXTGEN_ROOT,PLINDER_VALIDATION_ROOT \ + scripts/slurm/ingest_pdb_batch.sbatch \ + "${OUTPUT_ROOT}/manifests/pdb-nextgen-all.txt" "${OUTPUT_ROOT}" 100 +``` + +Both array passes force both Plinder offline-mode variables. A missing source CIF +or required shared reference fails the affected entry without a network request. +Per-entry timings are written to sharded `metrics/ingest-one-.json` files; +whole-process resource use is written once per array task to +`metrics/ingest-batch--.time-v.txt`. + +## Collate the V3 annotation index + +After entry ingest is complete, freeze the two-character code list, inventory +the exact per-entry outputs in parallel, and atomically merge the inventories. +The plan fails if any materialized entry is missing an annotation, chain, +biological-assembly-chain, source, or ligand Parquet: + +```bash +sbatch \ + --output="${OUTPUT_ROOT}/logs/collate-plan-start-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/collate_v3_shards.sbatch plan-start "${OUTPUT_ROOT}" + +# Read code_count from index/.staging/collation/plan-build.json. With a +# batch size of four, LAST_PLAN_BATCH_INDEX is ceil(code_count / 4) - 1. +sbatch \ + --array=0-LAST_PLAN_BATCH_INDEX --cpus-per-task=4 --mem=8G \ + --output="${OUTPUT_ROOT}/logs/collate-plan-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/collate_v3_shards.sbatch plan-shard "${OUTPUT_ROOT}" 4 + +sbatch \ + --dependency=afterok:PLAN_ARRAY_JOB_ID \ + --output="${OUTPUT_ROOT}/logs/collate-plan-finish-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/collate_v3_shards.sbatch plan-finish "${OUTPUT_ROOT}" +``` + +When augmenting an existing ligand release with interface-only ingest, set +`PLINDER_COLLATE_INTERFACES_ONLY=true` on `plan-start`. This preserves the +installed `index/annotation_table.parquet` byte-for-byte and collates only the +shared chain, entry, source, and interface tables. The setting is frozen in the +plan, so later stages do not need the environment variable. + +Read `index/.staging/collation/plan.json` after that job succeeds. With a +batch size of four, set `LAST_CODE_BATCH_INDEX` to +`ceil(code_count / 4) - 1`, then submit the unthrottled shard array: + +```bash +sbatch \ + --array=0-LAST_CODE_BATCH_INDEX \ + --output="${OUTPUT_ROOT}/logs/collate-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/collate_v3_shards.sbatch shard "${OUTPUT_ROOT}" 4 +``` + +Each shard is atomic and resumable. Once the array succeeds, merge and validate +the planned shards with a larger single task: + +```bash +sbatch \ + --qos=6hours \ + --cpus-per-task=4 --mem=48G \ + --output="${OUTPUT_ROOT}/logs/collate-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT,PLINDER_COLLATE_MEMORY_LIMIT=40GB \ + scripts/slurm/collate_v3_shards.sbatch finalize "${OUTPUT_ROOT}" +``` + +Finalization writes the local `index/*.parquet` files only after validating row +counts, keys, cross-table references, and ligand scoreability. Each shard +verifies its raw inputs before producing a frozen output; finalization validates +and merges those outputs without rescanning every per-entry source file. It +performs no upload or external release operation. + +## Build publishable protein-search shards + +Protein scoring uses the union of protein chains that are holo ligand receptors +or members of `index/interface_annotation_table.parquet`; unrelated chains +retained only for biological-unit context are not searched. Freeze that query +universe before starting any arrays: + +```bash +python -m plinder.data.pipeline.score plan "${OUTPUT_ROOT}" --max-seqs 10000 +``` + +The resulting `manifests/protein_scoring_plan.json` gives `query_count` and +`shard_count`. Both Foldseek and MMseqs searches are filtered by E-value and +coverage, with the minimum sequence identity explicitly set to zero. + +Cache `pdb_seqres.txt.gz` on an online node and set `PLINDER_SEQRES_PATH` to it. +Run `createdb` on a host with enough memory and fast access to the managed PDB +tree; this reads the original NextGen divided mmCIF archive directly. The +command derives a TSV of only the protein-containing PDB entries in the frozen +plan, avoiding a recursive walk over the full archive: + +```bash +python -m plinder.data.pipeline.score create-dbs "${OUTPUT_ROOT}" \ + --cif-root "${PLINDER_PDB_NEXTGEN_ROOT}" \ + --seqres-path "${PLINDER_SEQRES_PATH}" \ + --threads 4 +``` + +If the login host is memory-limited, run the same resumable operation on Slurm. +Each backend is built and validated under node-local `/scratch`, then staged and +swapped into shared storage. A retry reuses either backend whose installed +`createdb` output already completed: + +```bash +sbatch \ + --qos=6hours --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/protein-create-dbs-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT,PLINDER_PDB_NEXTGEN_ROOT,PLINDER_SEQRES_PATH \ + scripts/slurm/score_v3.sbatch create-dbs "${OUTPUT_ROOT}" +``` + +On Slurm, select the V3 protein chains, cluster the Foldseek and MMseqs targets +at exactly 100% identity and 100% bidirectional coverage, and index the +representative targets. This job is offline and uses node-local `/scratch` for +all clustering and index working files: + +```bash +sbatch \ + --qos=6hours --cpus-per-task=16 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/protein-make-sub-dbs-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch make-sub-dbs "${OUTPUT_ROOT}" +``` + +The 10,000-hit search cap therefore applies to unique representatives rather +than being consumed by identical chains. Foldseek's cluster search and the +MMseqs expansion workflow both realign expanded members before conversion, so +the resulting Parquets still contain chain-level scores and identifiers. + +Foldseek and MMseqs use separate arrays so their query-batch sizes can be tuned +independently. Pilot before submitting the complete arrays. For a Foldseek +batch size of 5,000, `LAST_FOLDSEEK_INDEX` is +`ceil(query_count / 5000) - 1`: + +```bash +sbatch \ + --qos=6hours --array=0-LAST_FOLDSEEK_INDEX \ + --cpus-per-task=128 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/protein-foldseek-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch search-foldseek "${OUTPUT_ROOT}" 5000 + +sbatch \ + --qos=30min --array=0-LAST_MMSEQS_INDEX \ + --cpus-per-task=128 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/protein-mmseqs-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch search-mmseqs "${OUTPUT_ROOT}" 5000 +``` + +Foldseek uses the longer QoS up front because its expanded hit sets and raw +checkpoints are larger. For MMseqs, resubmit only incomplete batches with +`--qos=6hours`; per-query raw checkpoints make those retries skip outputs +already installed by the first pass. + +The Foldseek release output stores one scalar LDDT value per hit, not +per-residue `lddtfull`. Full aligned strings remain generation intermediates; +release shards retain only scalar search fields and compact pocket-relevant +residue-number/identity mappings needed to reconstruct system and ligand scores. + +Mapping is separate from derived scoring so completed searches remain usable +when downstream score generation needs retries. Each task owns one PDB +two-character query shard, writes temporary per-query mappings only on +node-local scratch, and atomically publishes one Parquet per available backend. +With one shard per task, `LAST_SHARD_INDEX` is `shard_count - 1`: + +```bash +sbatch \ + --qos=30min --array=0-LAST_SHARD_INDEX --cpus-per-task=2 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/protein-map-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch map "${OUTPUT_ROOT}" 1 + +# Pack each canonical ASU ligand once for bulk scoring and distribution. +sbatch \ + --qos=30min --array=0-LAST_LIGAND_PACK_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-pack-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch pack-ligands "${OUTPUT_ROOT}" 50 + +sbatch \ + --output="${OUTPUT_ROOT}/logs/ligand-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-ligands "${OUTPUT_ROOT}" + +sbatch \ + --output="${OUTPUT_ROOT}/logs/protein-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-alignments "${OUTPUT_ROOT}" +``` + +The same mapped protein alignments also drive protein-interface scoring. Plan +one two-character query shard per array task, run the shards independently, +and then publish the compact all-vs-all table: + +```bash +sbatch \ + --qos=30min --cpus-per-task=1 --mem=8G \ + --output="${OUTPUT_ROOT}/logs/interface-score-plan-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch plan-interface-scores "${OUTPUT_ROOT}" 1 + +# Read batch_count from manifests/interface_scoring_plan.json, then: +sbatch \ + --qos=30min --array=0-LAST_INTERFACE_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/interface-score-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch score-interface-shards "${OUTPUT_ROOT}" 1 + +sbatch \ + --qos=6hours --cpus-per-task=8 --mem=64G \ + --output="${OUTPUT_ROOT}/logs/interface-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT,PLINDER_DUCKDB_MEMORY_LIMIT=56GB \ + scripts/slurm/score_v3.sbatch finalize-interface-scores "${OUTPUT_ROOT}" +``` + +Each winning direct or swapped chain assignment retains `iface1_qcov` and +`iface2_qcov` before multiplication. They are the coverages of the query +interface's canonical first and second chain, respectively, under that winning +assignment. The release file +`exports/interface_similarity_scores.parquet` contains the query and target interface +IDs, both side coverages, and the final directional 0--100 similarity. Positive +scores below the lowest clustering threshold are retained. Interface clustering +uses the whole-interface `interface_qcov` product; the two side coverages remain +available as score diagnostics but are not clustered separately. + +Derived per-ligand system scores are generation intermediates used for graph +clustering, not release artifacts. Before scattering them, estimate work from +the compact alignment hits and greedily spread expensive queries across fixed +50-query batches within each two-character alignment shard: + +```bash +sbatch \ + --qos=6hours --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/protein-score-plan-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch plan-score-batches "${OUTPUT_ROOT}" 50 + +# Read score_batch_count from manifests/protein_scoring_plan.json, then: +sbatch \ + --qos=30min --array=0-LAST_SCORE_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/protein-score-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch score "${OUTPUT_ROOT}" 50 +``` + +Query-system safety caps default to 30 protein receptor chains and 30 proper +ligand chains. Larger holo systems remain available as targets. Override the +query caps with `PLINDER_MAX_QUERY_PROTEIN_CHAINS` and +`PLINDER_MAX_QUERY_PROPER_LIGAND_CHAINS` when planning. + +This first pass calculates only protein and pocket scores. For every proper, +3D-scoreable ligand pair with positive pocket query coverage it also records a +full-precision candidate row; it does not load an SDF or run shape alignment. +Retry only any batches that exceed the 30-minute QoS with `--qos=6hours`. +If a batch exceeds memory, freeze its still-missing PDB IDs into a Parquet with +a unique `pdb_id` column and retry them independently: + +```bash +export PLINDER_SCORE_PDB_MANIFEST="${OUTPUT_ROOT}/manifests/protein_scoring_retry.parquet" +sbatch \ + --qos=6hours --array=0-LAST_RETRY_INDEX --cpus-per-task=4 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/protein-score-pdb-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT,PLINDER_SCORE_PDB_MANIFEST \ + scripts/slurm/score_v3.sbatch score-pdbs "${OUTPUT_ROOT}" 1 +``` + +Each array task then owns one PDB and still reuses completed score checkpoints. + +After every protein-score batch has completed, first consolidate the per-PDB +candidate checkpoints into two-character query shards. With a collation batch +size of four, use `ceil(shard_count / 4) - 1` as +`LAST_CANDIDATE_SHARD_INDEX`. This prevents the global planner from opening one +small Parquet for every PDB entry: + +```bash +sbatch \ + --qos=30min --array=0-LAST_CANDIDATE_SHARD_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-candidates-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch collate-ligand-3d-candidates "${OUTPUT_ROOT}" 4 +``` + +Then deduplicate the sharded candidate rows into canonical ASU ligand pairs, +retain every pair with positive pocket coverage, and stream deterministic +query-local batches ordered by ligand size: + +```bash +sbatch \ + --qos=6hours --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-plan-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch plan-ligand-3d "${OUTPUT_ROOT}" 30000 + +# Read ligand_3d_batch_count from protein_scoring_plan.json, then: +sbatch \ + --qos=30min --array=0-LAST_LIGAND_3D_INDEX --cpus-per-task=1 --mem=16G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-score-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch score-ligand-3d "${OUTPUT_ROOT}" 30000 +``` + +The pair scorer bulk-loads only the required canonical SDF records from the +packed Parquets and calculates shape, color, and SuCOS once per unique directed +ASU ligand pair. If any coarse batches fail, split only those batches into +smaller, resumable retry units and require every retry before continuing: + +```bash +sbatch \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-retry-plan-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch plan-ligand-3d-retries "${OUTPUT_ROOT}" 500 + +# Read ligand_3d_retry_batch_count from protein_scoring_plan.json, then: +sbatch \ + --qos=6hours --array=0-LAST_LIGAND_3D_RETRY_INDEX \ + --cpus-per-task=1 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-retry-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch score-ligand-3d-retry "${OUTPUT_ROOT}" 500 + +sbatch \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-retry-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-ligand-3d-retries "${OUTPUT_ROOT}" +``` + +Repartition the complete balanced outputs by query PDB shard before +expanding them back to system-level rows. With a collation batch size of four, +`LAST_LIGAND_3D_SHARD_INDEX` is +`ceil(ligand_3d_query_shard_count / 4) - 1`: + +```bash +sbatch \ + --qos=30min --array=0-LAST_LIGAND_3D_SHARD_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-collate-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch collate-ligand-3d "${OUTPUT_ROOT}" 4 + +sbatch \ + --qos=30min --array=0-LAST_LIGAND_MERGE_INDEX --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-3d-merge-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch merge-ligand-3d "${OUTPUT_ROOT}" 50 + +sbatch \ + --qos=6hours --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/protein-score-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-scores "${OUTPUT_ROOT}" +``` + +The merge computes `sucos_shape_pocket_qcov` from full-precision pocket +coverage before converting retained similarities to the 0โ€“100 integer schema. + +The complete ligand-pair score table is a release artifact. It retains +`pocket_qcov`, `pocket_fident_qcov`, `pli_qcov`, and `sucos_shape` separately, +including positive scores below the 30% clustering threshold. The combined +SuCOS-pocket score can be derived by multiplying `sucos_shape` and +`pocket_qcov`. Use the same query-shard array bound as ligand-3D collation, +then validate and concatenate the shards: + +```bash +sbatch \ + --qos=30min --array=0-LAST_LIGAND_3D_SHARD_INDEX \ + --cpus-per-task=4 --mem=32G \ + --output="${OUTPUT_ROOT}/logs/ligand-similarity-export-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch export-ligand-similarity-shards "${OUTPUT_ROOT}" 4 + +sbatch \ + --qos=6hours --cpus-per-task=8 --mem=64G \ + --output="${OUTPUT_ROOT}/logs/ligand-similarity-finalize-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-ligand-similarity-scores "${OUTPUT_ROOT}" +``` + +The default final path is `exports/ligand_similarity_scores.parquet`; set +`PLINDER_LIGAND_SIMILARITY_DIR` and `PLINDER_LIGAND_SIMILARITY_OUTPUT` to +override the temporary shard directory or final release location. + +Targeted collation repairs deliberately leave `index/collation.json` in +`requires_downstream_repair` state. After repairing fingerprints and affected +score shards, rerun the clustering and final-index sequence below. Finalization +rejects cluster artifacts that do not exactly cover the current eligible ligand +universe and marks the repair complete after assembling the final index tables. + +Build internal connectivity partitions and representative set covers only after +score finalization. +The planning job reports exact array counts for the default metrics and the +30, 50, 70, 90, and 100 thresholds: + +```bash +sbatch \ + --qos=30min --cpus-per-task=1 --mem=8G \ + --output="${OUTPUT_ROOT}/logs/cluster-plan-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch plan-clusters "${OUTPUT_ROOT}" 20 +``` + +First read `symmetric_fragment_batch_count` from that log. Each task copies 20 +regular score shards to node-local scratch and hash-partitions canonical ligand +pairs while retaining both directional maxima: + +```bash +sbatch \ + --qos=6hours --array=0-LAST_SYMMETRIC_FRAGMENT_INDEX \ + --cpus-per-task=4 --mem=64G \ + --output="${OUTPUT_ROOT}/logs/symmetric-fragment-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch symmetric-edge-fragments "${OUTPUT_ROOT}" 1 + +sbatch \ + --qos=6hours --array=0-LAST_SYMMETRIC_EDGE_INDEX \ + --cpus-per-task=4 --mem=64G \ + --output="${OUTPUT_ROOT}/logs/symmetric-edge-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch symmetric-edge-shards "${OUTPUT_ROOT}" 1 +``` + +The second array takes the minimum of the two directional maxima. Pairs with +only one stored direction retain that direction but have a null reciprocal +score: public reciprocal-minimum clustering ignores them, while the optional +directed cover can still use them. Then read +`component_reduction_batch_count` from the plan and reduce one compact edge +shard per task: + +```bash +sbatch \ + --qos=6hours --array=0-LAST_COMPONENT_REDUCTION_INDEX \ + --cpus-per-task=4 --mem=64G \ + --output="${OUTPUT_ROOT}/logs/component-reduction-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch component-reductions "${OUTPUT_ROOT}" 1 + +sbatch \ + --qos=6hours --cpus-per-task=8 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/component-merge-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch merge-components "${OUTPUT_ROOT}" +``` + +The merge publishes exact connected components of the reciprocal-minimum graph +without retaining a full in-memory 30%-threshold graph. It also creates +any-direction connectivity partitions used by the optional directed sampling +cover. Finally, read `set_cover_batch_count` from the plan log and scatter one +chemical metric/threshold per task. Skip this array when the count is zero, +including for protein-interface clustering: + +```bash +SET_COVER_JOB=$(sbatch --parsable \ + --qos=6hours --array=0-LAST_SET_COVER_INDEX \ + --cpus-per-task=8 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/set-cover-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch set-covers "${OUTPUT_ROOT}" 1) +``` + +Chemical set covers use deterministic greedy representative selection on +reciprocal-minimum edges. Every member meets the threshold to its representative; +two non-representative members need not meet it directly. Chemical similarity +scores are symmetric. + +Run `directed-covers` with the +`directed_cover_batch_count` from the plan. A centroid covers query ligand `Q` +when `score(Q -> centroid)` meets the threshold. These labels are required by +final index enrichment and the detailed assignments also support training-set +sampling: + +```bash +DIRECTED_COVER_JOB=$(sbatch --parsable \ + --qos=6hours --array=0-LAST_DIRECTED_COVER_INDEX \ + --cpus-per-task=8 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/directed-cover-%A-%a.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch directed-covers "${OUTPUT_ROOT}" 1) +``` +Set comma-delimited `PLINDER_CLUSTER_METRICS` or +`PLINDER_CLUSTER_THRESHOLDS` consistently on every clustering command to run a +subset. Because Slurm itself treats commas inside `--export` as separators, +define comma-delimited values in the submitting shell and export their names: + +```bash +export PLINDER_CLUSTER_METRICS='pocket_qcov,pli_qcov' +export PLINDER_CLUSTER_THRESHOLDS='100,90,70,50,30' +sbatch \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT,PLINDER_CLUSTER_METRICS,PLINDER_CLUSTER_THRESHOLDS \ + scripts/slurm/score_v3.sbatch plan-clusters "${OUTPUT_ROOT}" 1 +``` + +Protein-interface clustering uses the same commands and thresholds in a +separate namespace. Set these variables for every command in the sequence: + +```bash +export PLINDER_CLUSTER_ENTITY_TYPE=interface +export PLINDER_CLUSTER_METRICS='interface_qcov' +export PLINDER_CLUSTER_THRESHOLDS='100,90,70,50,30' +``` + +The interface plan reads `interface_scores/shard=*.parquet`. Internal +connectivity partitions are written below `interface_clusters/`; the +directional centroid cover is written below `interface_sampling/`. Final index +enrichment adds `interface_qcov__THRESHOLD__directed_set_cover` columns for +whole-interface product scores. Component labels remain internal. +The ligand and interface plans and artifacts never share cache paths. +Run both entity sequences before `finalize-index`; finalization rejects a +non-empty interface annotation table when its interface clusters are absent. + +After connectivity, set-cover, and directed-cover branches complete, validate every +published artifact and write `ligand_clusters/stats.parquet` (or +`interface_clusters/stats.parquet`) plus `stats.json`. +This gate checks artifact coverage, duplicate and null labels, consistent ligand +counts, and monotonic internal component counts across thresholds. Cover counts +are reported but are not required to be monotonic. When the set-cover array was +skipped, leave `SET_COVER_JOB` unset or empty: + +```bash +STATS_JOB=$(sbatch --parsable \ + --dependency="afterok:${SET_COVER_JOB:+${SET_COVER_JOB}:}${DIRECTED_COVER_JOB}" \ + --qos=6hours --cpus-per-task=8 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/cluster-stats-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch cluster-stats "${OUTPUT_ROOT}") +``` + +Only after that audit succeeds, merge the ligand-level annotations and cluster +IDs into the index. Cluster files are loaded incrementally and progress with an +ETA is logged, avoiding a giant concatenated long-form table: + +```bash +sbatch \ + --dependency="afterok:${STATS_JOB}" \ + --qos=6hours --cpus-per-task=8 --mem=128G \ + --output="${OUTPUT_ROOT}/logs/finalize-index-%j.out" \ + --export=ALL,PLINDER_ENV_ROOT,PLINDER_REPO_ROOT \ + scripts/slurm/score_v3.sbatch finalize-index "${OUTPUT_ROOT}" +``` + +The release scoring artifacts are the two similarity tables in `exports/` and +the validated alignment shards under +`alignment_cigars/search_db=holo/alignment_type=*/shard=*.parquet`. Per-PDB raw +search files and the other derived score datasets are generation intermediates; +mapped per-PDB files exist only transiently on node-local scratch. + +## Separate the public release from working data + +Keep the completed ingest as the working directory. Build a sibling directory +containing only the files used by the release API: + +```bash +python -m plinder.data.pipeline.public_release \ + /path/to/ingest_2026-09 /path/to/PLINDER-2026-09 +``` + +The public directory includes the index tables, similarity tables, cover tables, +ligand archives and scores, alignment CIGARs, and MMseqs/Foldseek search databases. +It excludes raw alignments, score caches, scratch files, STEAM databases, and JSON +files containing local paths. By default the files are hard-linked, so this adds +almost no data storage but is not an independent copy: do not edit either tree's +files in place. Pass `--copy` for an independent copy. After a working-release +repair, rerun with `--replace` to refresh the public tree. + +Upload the public directory, not the working ingest. The Foldseek databases +contain internal symlinks, so use `--no-ignore-symlinks` when syncing to GCS. diff --git a/scripts/slurm/collate_v3_shards.sbatch b/scripts/slurm/collate_v3_shards.sbatch new file mode 100755 index 000000000..29535eb03 --- /dev/null +++ b/scripts/slurm/collate_v3_shards.sbatch @@ -0,0 +1,103 @@ +#!/usr/bin/env bash +#SBATCH --job-name=plinder-collate +#SBATCH --partition=scicore,bigmem +#SBATCH --qos=30min +#SBATCH --cpus-per-task=2 +#SBATCH --mem=8G + +set -euo pipefail +umask 002 + +MODE=${1:-shard} +case "${MODE}" in + plan|plan-start|plan-finish|finalize|repair) + DATA_DIR=${2:?'usage: sbatch collate_v3_shards.sbatch MODE DATA_DIR'} + BATCH_SIZE=0 + ;; + plan-shard|shard) + DATA_DIR=${2:?'usage: sbatch collate_v3_shards.sbatch MODE DATA_DIR BATCH_SIZE'} + BATCH_SIZE=${3:?'usage: sbatch collate_v3_shards.sbatch shard DATA_DIR BATCH_SIZE'} + ;; + *) + # Preserve the original DATA_DIR BATCH_SIZE interface. + DATA_DIR=${1:?'usage: sbatch collate_v3_shards.sbatch DATA_DIR BATCH_SIZE'} + BATCH_SIZE=${2:?'usage: sbatch collate_v3_shards.sbatch DATA_DIR BATCH_SIZE'} + MODE=shard + ;; +esac +BATCH_INDEX=${SLURM_ARRAY_TASK_ID:-0} +JOB_ID=${SLURM_ARRAY_JOB_ID:-${SLURM_JOB_ID:-local}} +ENV_ROOT=${PLINDER_ENV_ROOT:?'set PLINDER_ENV_ROOT to the ingest Conda environment'} +REPO_ROOT=${PLINDER_REPO_ROOT:-${SLURM_SUBMIT_DIR:-}} +SCRATCH_ROOT=${PLINDER_COLLATE_SCRATCH:-${SLURM_TMPDIR:-/scratch/${USER}/plinder-collate-${SLURM_JOB_ID:-local}}} + +export PATH="${ENV_ROOT}/bin:${PATH}" +export LD_LIBRARY_PATH="${ENV_ROOT}/lib:${LD_LIBRARY_PATH:-}" +if [[ -n "${REPO_ROOT}" && -d "${REPO_ROOT}/src/plinder" ]]; then + export PYTHONPATH="${REPO_ROOT}/src:${PYTHONPATH:-}" +fi +export PLINDER_OFFLINE=true +export PLINDER_OFFLINE_MODE=true +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export MKL_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export OPENBLAS_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export NUMEXPR_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} + +mkdir -p "${DATA_DIR}/metrics" "${SCRATCH_ROOT}/${JOB_ID}-${BATCH_INDEX}" +echo "host=$(hostname) job_id=${JOB_ID} mode=${MODE} batch_index=${BATCH_INDEX} batch_size=${BATCH_SIZE}" + +TIME_OUTPUT="${DATA_DIR}/metrics/collate-${MODE}-${JOB_ID}-${BATCH_INDEX}.time-v.txt" +MEMORY_LIMIT=${PLINDER_COLLATE_MEMORY_LIMIT:-7GB} +if [[ "${MODE}" == "plan" ]]; then + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate plan "${DATA_DIR}" \ + --threads "${SLURM_CPUS_PER_TASK:-1}" +elif [[ "${MODE}" == "plan-start" ]]; then + PLAN_ARGS=() + if [[ "${PLINDER_COLLATE_INTERFACES_ONLY:-false}" == "true" ]]; then + PLAN_ARGS+=(--interfaces-only) + fi + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate plan-start "${DATA_DIR}" \ + "${PLAN_ARGS[@]}" +elif [[ "${MODE}" == "plan-shard" ]]; then + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate plan-shard "${DATA_DIR}" \ + --batch-index "${BATCH_INDEX}" \ + --batch-size "${BATCH_SIZE}" \ + --threads "${SLURM_CPUS_PER_TASK:-1}" +elif [[ "${MODE}" == "plan-finish" ]]; then + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate plan-finish "${DATA_DIR}" +elif [[ "${MODE}" == "finalize" ]]; then + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate finalize "${DATA_DIR}" \ + --threads "${SLURM_CPUS_PER_TASK:-1}" \ + --memory-limit "${MEMORY_LIMIT}" \ + --scratch-dir "${SCRATCH_ROOT}/${JOB_ID}-${BATCH_INDEX}" +elif [[ "${MODE}" == "repair" ]]; then + : "${PLINDER_COLLATE_PDB_MANIFEST:?set PLINDER_COLLATE_PDB_MANIFEST for repair}" + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate repair "${DATA_DIR}" \ + --pdb-manifest "${PLINDER_COLLATE_PDB_MANIFEST}" \ + --threads "${SLURM_CPUS_PER_TASK:-1}" \ + --memory-limit "${MEMORY_LIMIT}" \ + --scratch-dir "${SCRATCH_ROOT}/${JOB_ID}-${BATCH_INDEX}" +else + SHARD_ARGS=( + --threads "${SLURM_CPUS_PER_TASK:-1}" + --memory-limit "${MEMORY_LIMIT}" + --scratch-dir "${SCRATCH_ROOT}/${JOB_ID}-${BATCH_INDEX}" + ) + if [[ -n "${PLINDER_COLLATE_PDB_MANIFEST:-}" ]]; then + SHARD_ARGS+=( + --pdb-manifest "${PLINDER_COLLATE_PDB_MANIFEST}" + --batch-index "${BATCH_INDEX}" + --batch-size "${BATCH_SIZE}" + ) + else + SHARD_ARGS+=(--batch-index "${BATCH_INDEX}" --batch-size "${BATCH_SIZE}") + fi + /usr/bin/time -v -o "${TIME_OUTPUT}" \ + python -m plinder.data.pipeline.collate shard "${DATA_DIR}" "${SHARD_ARGS[@]}" +fi diff --git a/scripts/slurm/configs/ingest/make_components.yaml b/scripts/slurm/configs/ingest/make_components.yaml new file mode 100644 index 000000000..36a16a2f8 --- /dev/null +++ b/scripts/slurm/configs/ingest/make_components.yaml @@ -0,0 +1,7 @@ +flow: + run_specific_stages: collate_partitions,make_linked_apo_structures,plan_clusters,make_symmetric_edge_fragments,make_symmetric_edge_shards,make_component_reductions,merge_component_reductions,make_set_covers,make_directed_set_covers,summarize_clusters,finalize_index + make_components_force_update: true +data: + plinder_mount: /plinder + plinder_release: 2026-07 + plinder_release_number: "1" diff --git a/scripts/slurm/configs/ingest/make_entries_ligands.yaml b/scripts/slurm/configs/ingest/make_entries_ligands.yaml new file mode 100644 index 000000000..5046a9119 --- /dev/null +++ b/scripts/slurm/configs/ingest/make_entries_ligands.yaml @@ -0,0 +1,9 @@ +flow: + run_specific_stages: make_entries,collate_entries,make_canonical_ligand_archives,finalize_ligand_archives,compute_ligand_fingerprints,make_ligand_scores,make_mhfp6_scores,annotate_ligand_similarity,make_ligand_mmp_pairs,make_ccd_ligand_dbs + download_rcsb_files_batch_size: 1 + make_entries_batch_size: 120 + make_ligands_batch_size: 220 +data: + plinder_mount: /plinder + plinder_release: 2026-07 + plinder_release_number: "1" diff --git a/scripts/slurm/configs/ingest/make_protein_scores.yaml b/scripts/slurm/configs/ingest/make_protein_scores.yaml new file mode 100644 index 000000000..ed6945d03 --- /dev/null +++ b/scripts/slurm/configs/ingest/make_protein_scores.yaml @@ -0,0 +1,30 @@ +flow: + run_specific_stages: make_protein_sequence_clusters,make_dbs,make_protein_structure_clusters,make_sub_dbs,run_batch_searches,map_batch_alignments,collate_alignments,finalize_alignments,plan_score_batches,plan_interface_scores,make_interface_scores,finalize_interface_scores,make_batch_scores,collate_ligand_3d_candidates,plan_ligand_3d_scores,make_ligand_3d_scores,collate_ligand_3d_scores,merge_ligand_3d_scores,finalize_scores,export_ligand_similarity_scores,finalize_ligand_similarity_scores + make_dbs_cpu: 32 + make_sub_dbs_cpu: 32 + make_scorers_cpu: 32 + protein_clustering_cpu: 32 + run_batch_searches_batch_size: 5000 + map_batch_alignments_batch_size: 1 + make_interface_scores_batch_size: 1 + make_interface_scores_cpu: 4 + make_interface_scores_memory_limit: 32GB + make_batch_scores_batch_size: 50 + make_batch_scores_cpu: 4 + make_ligand_3d_scores_batch_size: 30000 + make_ligand_3d_scores_cpu: 1 + collate_ligand_3d_candidates_batch_size: 4 + collate_ligand_3d_scores_batch_size: 4 + merge_ligand_3d_scores_batch_size: 4 +data: + plinder_mount: /plinder + plinder_release: 2026-07 + plinder_release_number: "1" +scorer: + sub_databases: holo,apo + minimum_thresholds: + protein_lddt_weighted_sum: 0.2 +foldseek: + min_seq_id: 0.0 +mmseqs: + min_seq_id: 0.0 diff --git a/scripts/slurm/ingest_pdb_batch.sbatch b/scripts/slurm/ingest_pdb_batch.sbatch new file mode 100644 index 000000000..ee4600f5e --- /dev/null +++ b/scripts/slurm/ingest_pdb_batch.sbatch @@ -0,0 +1,57 @@ +#!/usr/bin/env bash +#SBATCH --job-name=plinder-batch +#SBATCH --partition=scicore-fast,scicore,bigmem +#SBATCH --qos=fast,30min +#SBATCH --cpus-per-task=1 +#SBATCH --mem=16G + +set -euo pipefail +umask 002 + +MANIFEST=${1:?"usage: sbatch ingest_pdb_batch.sbatch MANIFEST OUTPUT_ROOT BATCH_SIZE"} +OUTPUT_ROOT=${2:?"usage: sbatch ingest_pdb_batch.sbatch MANIFEST OUTPUT_ROOT BATCH_SIZE"} +BATCH_SIZE=${3:?"usage: sbatch ingest_pdb_batch.sbatch MANIFEST OUTPUT_ROOT BATCH_SIZE"} +BATCH_INDEX=${SLURM_ARRAY_TASK_ID:-0} +JOB_ID=${SLURM_ARRAY_JOB_ID:-${SLURM_JOB_ID:-local}} +ENV_ROOT=${PLINDER_ENV_ROOT:?"set PLINDER_ENV_ROOT to the ingest Conda environment"} +: "${PLINDER_PDB_NEXTGEN_ROOT:?set PLINDER_PDB_NEXTGEN_ROOT}" +: "${PLINDER_VALIDATION_ROOT:?set PLINDER_VALIDATION_ROOT}" +REPO_ROOT=${PLINDER_REPO_ROOT:-${SLURM_SUBMIT_DIR:-}} + +export PATH="${ENV_ROOT}/bin:${PATH}" +export LD_LIBRARY_PATH="${ENV_ROOT}/lib:${LD_LIBRARY_PATH:-}" +if [[ -n "${REPO_ROOT}" && -d "${REPO_ROOT}/src/plinder" ]]; then + export PYTHONPATH="${REPO_ROOT}/src:${PYTHONPATH:-}" +fi +export PLINDER_OFFLINE=true +export PLINDER_OFFLINE_MODE=true +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export MKL_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export OPENBLAS_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export NUMEXPR_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} + +mkdir -p "${OUTPUT_ROOT}/metrics" +echo "host=$(hostname) job_id=${JOB_ID} batch_index=${BATCH_INDEX} batch_size=${BATCH_SIZE}" +echo "PLINDER offline mode is enabled; source CIFs and reference data must exist" + +ARGS=( + "${MANIFEST}" + "${OUTPUT_ROOT}" + --batch-size "${BATCH_SIZE}" + --batch-index "${BATCH_INDEX}" +) +if [[ "${FORCE:-0}" == "1" ]]; then + ARGS+=(--force) +fi +INGEST_MODE=${INGEST_MODE:-all} +ARGS+=(--mode "${INGEST_MODE}") +case "${INGEST_MODE}" in + all) METRICS_PREFIX=ingest-batch ;; + ligands) METRICS_PREFIX=ligand-ingest-batch ;; + interfaces) METRICS_PREFIX=interface-ingest-batch ;; + *) echo "INGEST_MODE must be all, ligands, or interfaces" >&2; exit 2 ;; +esac + +/usr/bin/time -v \ + -o "${OUTPUT_ROOT}/metrics/${METRICS_PREFIX}-${JOB_ID}-${BATCH_INDEX}.time-v.txt" \ + python -m plinder.data.pipeline.ingest batch "${ARGS[@]}" diff --git a/scripts/slurm/score_v3.sbatch b/scripts/slurm/score_v3.sbatch new file mode 100644 index 000000000..e79a206b6 --- /dev/null +++ b/scripts/slurm/score_v3.sbatch @@ -0,0 +1,327 @@ +#!/usr/bin/env bash +#SBATCH --job-name=plinder-score +#SBATCH --partition=scicore,bigmem +#SBATCH --qos=30min +#SBATCH --cpus-per-task=4 +#SBATCH --mem=32G + +set -euo pipefail +umask 002 + +MODE=${1:?"usage: sbatch score_v3.sbatch MODE DATA_DIR [BATCH_SIZE]"} +DATA_DIR=${2:?"usage: sbatch score_v3.sbatch MODE DATA_DIR [BATCH_SIZE]"} +BATCH_SIZE=${3:-1} +BATCH_INDEX=${SLURM_ARRAY_TASK_ID:-0} +JOB_ID=${SLURM_ARRAY_JOB_ID:-${SLURM_JOB_ID:-local}} +SEARCH_DB=${PLINDER_SEARCH_DB:-holo} +ENV_ROOT=${PLINDER_ENV_ROOT:?"set PLINDER_ENV_ROOT to the ingest Conda environment"} +REPO_ROOT=${PLINDER_REPO_ROOT:-${SLURM_SUBMIT_DIR:-}} +LOCAL_SCRATCH=${PLINDER_SCORE_SCRATCH:-${SLURM_TMPDIR:-${TMPDIR:-/scratch/${USER}/plinder-score-${SLURM_JOB_ID:-local}}}} +TASK_SCRATCH=${LOCAL_SCRATCH}/${MODE}-${BATCH_INDEX} +SCRATCH_MONITOR_PID= + +cleanup_task_scratch() { + if [[ -n "${SCRATCH_MONITOR_PID}" ]]; then + kill "${SCRATCH_MONITOR_PID}" 2>/dev/null || true + wait "${SCRATCH_MONITOR_PID}" 2>/dev/null || true + fi + if [[ -n "${TASK_SCRATCH}" && "${TASK_SCRATCH}" == "${LOCAL_SCRATCH}"/* ]]; then + rm -rf -- "${TASK_SCRATCH}" + fi +} +trap cleanup_task_scratch EXIT + +export PATH="${ENV_ROOT}/bin:${PATH}" +export LD_LIBRARY_PATH="${ENV_ROOT}/lib:${LD_LIBRARY_PATH:-}" +if [[ -n "${REPO_ROOT}" && -d "${REPO_ROOT}/src/plinder" ]]; then + export PYTHONPATH="${REPO_ROOT}/src:${PYTHONPATH:-}" +fi +export PLINDER_OFFLINE=true +export PLINDER_OFFLINE_MODE=true +export TMPDIR="${TASK_SCRATCH}" +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export MKL_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export OPENBLAS_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export NUMEXPR_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} + +mkdir -p "${DATA_DIR}/metrics" "${TASK_SCRATCH}" +echo "host=$(hostname) job_id=${JOB_ID} mode=${MODE} search_db=${SEARCH_DB} batch_index=${BATCH_INDEX} batch_size=${BATCH_SIZE} scratch=${TASK_SCRATCH}" +echo "PLINDER offline mode is enabled; all sources and reference data must exist" + +monitor_scratch_usage() { + local output=${DATA_DIR}/metrics/protein-${MODE}-${JOB_ID}-${BATCH_INDEX}.scratch.tsv + local interval=${PLINDER_SCRATCH_MONITOR_INTERVAL_SECONDS:-5} + local scratch_kib + printf 'unix_seconds\tscratch_kib\n' > "${output}" + while [[ -d "${TASK_SCRATCH}" ]]; do + scratch_kib=$(du -sk "${TASK_SCRATCH}" 2>/dev/null | cut -f1) || scratch_kib=0 + printf '%(%s)T\t%s\n' -1 "${scratch_kib:-0}" >> "${output}" + sleep "${interval}" + done +} + +if [[ "${PLINDER_MONITOR_SCRATCH:-0}" == "1" ]]; then + monitor_scratch_usage & + SCRATCH_MONITOR_PID=$! +fi + +CLI_MODE=${MODE} +if [[ "${MODE}" == "search-foldseek" || "${MODE}" == "search-mmseqs" ]]; then + CLI_MODE=search +fi +ARGS=("${CLI_MODE}" "${DATA_DIR}") +case "${MODE}" in + plan) + ARGS+=(--max-seqs "${PLINDER_MAX_SEQS:-10000}") + ;; + create-dbs) + : "${PLINDER_PDB_NEXTGEN_ROOT:?set PLINDER_PDB_NEXTGEN_ROOT}" + : "${PLINDER_SEQRES_PATH:?set PLINDER_SEQRES_PATH}" + ARGS+=( + --cif-root "${PLINDER_PDB_NEXTGEN_ROOT}" + --seqres-path "${PLINDER_SEQRES_PATH}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}/createdb" + ) + if [[ "${FORCE:-0}" == "1" ]]; then + ARGS+=(--force) + fi + ;; + make-sub-dbs) + ARGS+=( + --search-db "${SEARCH_DB}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + ) + ;; + refresh-alignment-lookup) + ARGS+=( + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + ) + ;; + plan-score-batches) + ARGS+=( + --batch-size "${BATCH_SIZE}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --max-query-protein-chains "${PLINDER_MAX_QUERY_PROTEIN_CHAINS:-30}" + --max-query-proper-ligand-chains "${PLINDER_MAX_QUERY_PROPER_LIGAND_CHAINS:-30}" + ) + if [[ "${PLINDER_REUSE_MAPPED_ALIGNMENTS:-0}" == "1" ]]; then + ARGS+=(--reuse-mapped-alignments) + fi + ;; + plan-ligand-3d) + ARGS+=( + --batch-size "${BATCH_SIZE}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-8GB}" + ) + ;; + plan-ligand-3d-retries) + ARGS+=(--batch-size "${BATCH_SIZE}") + ;; + plan-interface-scores) + ARGS+=(--batch-size "${BATCH_SIZE}") + ;; + plan-interface-score-repair) + ARGS+=(--batch-size "${BATCH_SIZE}") + if [[ -n "${PLINDER_INTERFACE_REPAIR_QUERY_MANIFEST:-}" ]]; then + ARGS+=( + --query-manifest + "${PLINDER_INTERFACE_REPAIR_QUERY_MANIFEST}" + ) + fi + ;; + plan-ligand-pocket-scores) + ARGS+=( + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + --max-query-protein-chains "${PLINDER_MAX_QUERY_PROTEIN_CHAINS:-30}" + --max-query-proper-ligand-chains "${PLINDER_MAX_QUERY_PROPER_LIGAND_CHAINS:-30}" + ) + ;; + plan-score-repair) + : "${PLINDER_AFFECTED_PDB_MANIFEST:?set PLINDER_AFFECTED_PDB_MANIFEST}" + ARGS+=( + --affected-manifest "${PLINDER_AFFECTED_PDB_MANIFEST}" + --batch-size "${BATCH_SIZE}" + --target-batch-size "${PLINDER_TARGET_REPAIR_BATCH_SIZE:-100}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + ) + if [[ -n "${PLINDER_ADDITIONAL_FULL_QUERY_MANIFEST:-}" ]]; then + ARGS+=( + --additional-full-query-manifest + "${PLINDER_ADDITIONAL_FULL_QUERY_MANIFEST}" + ) + fi + if [[ -n "${PLINDER_SCORE_REPAIR_MANIFEST:-}" ]]; then + ARGS+=(--output "${PLINDER_SCORE_REPAIR_MANIFEST}") + fi + ;; + plan-bounded-score-repair) + : "${PLINDER_BOUNDED_QUERY_MANIFEST:?set PLINDER_BOUNDED_QUERY_MANIFEST}" + ARGS+=( + --pdb-manifest "${PLINDER_BOUNDED_QUERY_MANIFEST}" + --batch-size "${BATCH_SIZE}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + ) + ;; + plan-score-repair-ligand-3d) + : "${PLINDER_SCORE_REPAIR_MANIFEST:?set PLINDER_SCORE_REPAIR_MANIFEST}" + ARGS+=( + --repair-manifest "${PLINDER_SCORE_REPAIR_MANIFEST}" + --batch-size "${BATCH_SIZE}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-8GB}" + ) + ;; + finalize-score-repair-queries) + : "${PLINDER_SCORE_REPAIR_MANIFEST:?set PLINDER_SCORE_REPAIR_MANIFEST}" + ARGS+=( + --repair-manifest "${PLINDER_SCORE_REPAIR_MANIFEST}" + --max-new-drops "${PLINDER_MAX_NEW_REPAIR_DROPS:-2000}" + ) + ;; + validate-score-repair) + : "${PLINDER_SCORE_REPAIR_MANIFEST:?set PLINDER_SCORE_REPAIR_MANIFEST}" + ARGS+=(--repair-manifest "${PLINDER_SCORE_REPAIR_MANIFEST}") + ;; + plan-clusters) + ARGS+=( + --source-batch-size "${BATCH_SIZE}" + --cover-batch-size "${PLINDER_COVER_BATCH_SIZE:-1}" + --symmetric-bucket-count "${PLINDER_SYMMETRIC_EDGE_BUCKET_COUNT:-64}" + ) + ;; + drop-score-queries) + : "${PLINDER_DROPPED_QUERY_MANIFEST:?set PLINDER_DROPPED_QUERY_MANIFEST}" + ARGS+=(--pdb-manifest "${PLINDER_DROPPED_QUERY_MANIFEST}") + ;; + finalize-ligand-similarity-scores) + ARGS+=( + --source-dir "${PLINDER_LIGAND_SIMILARITY_DIR:-${DATA_DIR}/exports/ligand_similarity_scores}" + --output "${PLINDER_LIGAND_SIMILARITY_OUTPUT:-${DATA_DIR}/exports/ligand_similarity_scores.parquet}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + ) + ;; + finalize-interface-scores) + ARGS+=( + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + ) + if [[ -n "${PLINDER_INTERFACE_SCORE_OUTPUT:-}" ]]; then + ARGS+=(--output "${PLINDER_INTERFACE_SCORE_OUTPUT}") + fi + ;; + finalize-interface-score-repair) + ARGS+=( + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}" + ) + ;; + finalize-alignments|finalize-ligands|finalize-scores|finalize-ligand-3d-retries|finalize-index|merge-components|cluster-stats) + ;; + search-foldseek|search-mmseqs|map|pack-ligands|score|score-pdbs|repair-score-pdbs|repair-score-target-remainders|repair-pack-ligands|repair-candidates|repair-ligand-3d|repair-merge-ligand-3d|repair-score-shards|repair-ligand-similarity-shards|collate-ligand-3d-candidates|score-ligand-3d|score-ligand-3d-retry|collate-ligand-3d|merge-ligand-3d|export-ligand-similarity-shards|score-ligand-pocket-shards|materialize-ligand-3d-candidates|score-interface-shards|score-interface-repair-batches|collate-alignments|collate-score-partitions|symmetric-edge-fragments|symmetric-edge-shards|component-reductions|set-covers|directed-covers) + ARGS+=( + --batch-index "${BATCH_INDEX}" + --batch-size "${BATCH_SIZE}" + --threads "${SLURM_CPUS_PER_TASK:-1}" + --scratch-dir "${TASK_SCRATCH}" + ) + if [[ "${FORCE:-0}" == "1" ]]; then + ARGS+=(--force) + fi + if [[ "${MODE}" == "search-foldseek" || "${MODE}" == "search-mmseqs" ]]; then + ARGS+=(--alignment-type "${MODE#search-}") + fi + if [[ "${MODE}" == "search-foldseek" || "${MODE}" == "search-mmseqs" || "${MODE}" == "map" || "${MODE}" == "score" || "${MODE}" == "score-pdbs" ]]; then + ARGS+=(--search-db "${SEARCH_DB}") + fi + if [[ "${MODE}" == "score-pdbs" ]]; then + : "${PLINDER_SCORE_PDB_MANIFEST:?set PLINDER_SCORE_PDB_MANIFEST}" + ARGS+=(--pdb-manifest "${PLINDER_SCORE_PDB_MANIFEST}") + fi + if [[ "${MODE}" == repair-* ]]; then + : "${PLINDER_SCORE_REPAIR_MANIFEST:?set PLINDER_SCORE_REPAIR_MANIFEST}" + ARGS+=(--repair-manifest "${PLINDER_SCORE_REPAIR_MANIFEST}") + fi + if [[ "${MODE}" == "export-ligand-similarity-shards" || "${MODE}" == "repair-ligand-similarity-shards" ]]; then + ARGS+=( + --output-dir "${PLINDER_LIGAND_SIMILARITY_DIR:-${DATA_DIR}/exports/ligand_similarity_scores}" + --memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-16GB}" + ) + fi + if [[ "${MODE}" == "score-interface-shards" || "${MODE}" == "score-interface-repair-batches" || "${MODE}" == "score-ligand-pocket-shards" || "${MODE}" == "materialize-ligand-3d-candidates" ]]; then + ARGS+=(--memory-limit "${PLINDER_DUCKDB_MEMORY_LIMIT:-32GB}") + fi + if [[ "${MODE}" == "score-interface-shards" || "${MODE}" == "score-interface-repair-batches" ]]; then + ARGS+=(--side-coverage-buckets "${PLINDER_INTERFACE_SIDE_COVERAGE_BUCKETS:-32}") + ARGS+=(--assignment-target-buckets "${PLINDER_INTERFACE_TARGET_BUCKETS:-1}") + fi + if [[ "${MODE}" == "score-interface-repair-batches" ]]; then + ARGS+=( + --repair-batches-per-task + "${PLINDER_INTERFACE_REPAIR_BATCHES_PER_TASK:-1}" + ) + if [[ "${FORCE:-0}" == "1" ]]; then + ARGS+=(--force) + fi + fi + if [[ "${MODE}" == "score-ligand-pocket-shards" && -n "${PLINDER_SCORE_SHARDS:-}" ]]; then + IFS=',' read -r -a SCORE_SHARDS <<< "${PLINDER_SCORE_SHARDS}" + for SHARD in "${SCORE_SHARDS[@]}"; do + ARGS+=(--shard "${SHARD}") + done + fi + ;; + *) + echo "unsupported mode: ${MODE}" >&2 + exit 2 + ;; +esac + +if [[ "${MODE}" == "plan-clusters" || "${MODE}" == "symmetric-edge-fragments" || "${MODE}" == "symmetric-edge-shards" || "${MODE}" == "component-reductions" || "${MODE}" == "merge-components" || "${MODE}" == "set-covers" || "${MODE}" == "directed-covers" || "${MODE}" == "cluster-stats" ]]; then + ARGS+=(--entity-type "${PLINDER_CLUSTER_ENTITY_TYPE:-ligand}") +fi + +if [[ "${MODE}" == "plan-clusters" || "${MODE}" == "component-reductions" || "${MODE}" == "merge-components" || "${MODE}" == "set-covers" || "${MODE}" == "directed-covers" || "${MODE}" == "cluster-stats" ]]; then + if [[ -n "${PLINDER_CLUSTER_METRICS:-}" ]]; then + IFS=',' read -r -a CLUSTER_METRICS <<< "${PLINDER_CLUSTER_METRICS}" + for METRIC in "${CLUSTER_METRICS[@]}"; do + ARGS+=(--metric "${METRIC}") + done + fi + if [[ -n "${PLINDER_CLUSTER_THRESHOLDS:-}" ]]; then + IFS=',' read -r -a CLUSTER_THRESHOLDS <<< "${PLINDER_CLUSTER_THRESHOLDS}" + for THRESHOLD in "${CLUSTER_THRESHOLDS[@]}"; do + ARGS+=(--threshold "${THRESHOLD}") + done + fi +fi + +set +e +/usr/bin/time -v \ + -o "${DATA_DIR}/metrics/protein-${MODE}-${JOB_ID}-${BATCH_INDEX}.time-v.txt" \ + python -m plinder.data.pipeline.score "${ARGS[@]}" +COMMAND_STATUS=$? +set -e + +if [[ -n "${SCRATCH_MONITOR_PID}" ]]; then + kill "${SCRATCH_MONITOR_PID}" 2>/dev/null || true + wait "${SCRATCH_MONITOR_PID}" 2>/dev/null || true + SCRATCH_MONITOR_PID= +fi +exit "${COMMAND_STATUS}" diff --git a/scripts/slurm/transform_bindingdb.sbatch b/scripts/slurm/transform_bindingdb.sbatch new file mode 100644 index 000000000..608d7e702 --- /dev/null +++ b/scripts/slurm/transform_bindingdb.sbatch @@ -0,0 +1,45 @@ +#!/usr/bin/env bash +#SBATCH --job-name=plinder-bindingdb +#SBATCH --partition=scicore-fast,scicore,bigmem +#SBATCH --qos=fast +#SBATCH --cpus-per-task=1 +#SBATCH --mem=32G + +set -euo pipefail +umask 002 + +OUTPUT_ROOT=${1:?"usage: sbatch transform_bindingdb.sbatch OUTPUT_ROOT"} +ENV_ROOT=${PLINDER_ENV_ROOT:?"set PLINDER_ENV_ROOT to the ingest Conda environment"} +REPO_ROOT=${PLINDER_REPO_ROOT:-${SLURM_SUBMIT_DIR:-}} +RAW_BINDINGDB="${OUTPUT_ROOT}/dbs/affinity/BindingDB_All.tsv" + +if [[ ! -s "${RAW_BINDINGDB}" ]]; then + echo "missing pre-downloaded BindingDB TSV: ${RAW_BINDINGDB}" >&2 + exit 1 +fi + +export PATH="${ENV_ROOT}/bin:${PATH}" +export LD_LIBRARY_PATH="${ENV_ROOT}/lib:${LD_LIBRARY_PATH:-}" +if [[ -n "${REPO_ROOT}" && -d "${REPO_ROOT}/src/plinder" ]]; then + export PYTHONPATH="${REPO_ROOT}/src:${PYTHONPATH:-}" +fi +export PLINDER_OFFLINE=true +export PLINDER_OFFLINE_MODE=true +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export MKL_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export OPENBLAS_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} +export NUMEXPR_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1} + +mkdir -p "${OUTPUT_ROOT}/metrics" +echo "host=$(hostname) job_id=${SLURM_JOB_ID:-none} output_root=${OUTPUT_ROOT}" +echo "PLINDER offline mode is enabled; transforming the existing BindingDB TSV" + +/usr/bin/time -v \ + -o "${OUTPUT_ROOT}/metrics/transform-bindingdb.time-v.txt" \ + python -c \ + 'from pathlib import Path; from plinder.data.pipeline.io import download_affinity_data; download_affinity_data(data_dir=Path(__import__("sys").argv[1]), force_update=False)' \ + "${OUTPUT_ROOT}" + +ls -lh \ + "${OUTPUT_ROOT}/dbs/affinity/candidates.parquet" \ + "${OUTPUT_ROOT}/dbs/affinity/measurements.parquet" diff --git a/src/plinder/__init__.py b/src/plinder/__init__.py index 761ecc5d4..a3b640f08 100644 --- a/src/plinder/__init__.py +++ b/src/plinder/__init__.py @@ -1,6 +1,7 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 """plinder""" + from pathlib import Path from ._version import _get_version diff --git a/src/plinder/core/__init__.py b/src/plinder/core/__init__.py index e60b4112b..f38fbe9ad 100644 --- a/src/plinder/core/__init__.py +++ b/src/plinder/core/__init__.py @@ -4,25 +4,37 @@ The plinder.core package collects useful functions and classes for interacting with the PLINDER dataset. It manages app configuration and will automatically download (and / or sync) the dataset to a local cache in a lazy manner, when -particular assets are requested. Downloads are checked against the release -manifest for size and MD5 before replacing a local file. Cached files with the -expected size are reused without rehashing; force a refresh to repair same-size -local corruption. +particular assets are requested. Downloads come directly from the Cameo file +server and are checked against HTTP Content-Length before replacing a local +file. Cached files with matching size and Last-Modified time are reused; server +hotfixes are fetched on the next access. Force a refresh to repair local +corruption that preserves both size and modification time. Note ---- Set the environment variable `PLINDER_OFFLINE=true` to use local files without network access. """ + +from plinder.core.index.interface import PlinderInterface +from plinder.core.index.query import query_table from plinder.core.index.system import PlinderSystem -from plinder.core.index.utils import get_manifest, get_plindex -from plinder.core.split.utils import get_split +from plinder.core.release import ( + RELEASE_PATHS, + RELEASE_TABLES, + PlinderRelease, +) from plinder.core.utils.config import get_config +from plinder.core.utils.io import download_pdb_mmcifs, get_pdb_mmcif __all__ = [ "get_config", - "get_plindex", - "get_manifest", - "get_split", + "get_pdb_mmcif", + "download_pdb_mmcifs", + "PlinderInterface", "PlinderSystem", + "query_table", + "PlinderRelease", + "RELEASE_PATHS", + "RELEASE_TABLES", ] diff --git a/src/plinder/core/index/__init__.py b/src/plinder/core/index/__init__.py index 274995158..2daa0b154 100644 --- a/src/plinder/core/index/__init__.py +++ b/src/plinder/core/index/__init__.py @@ -1,6 +1,8 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +from plinder.core.index.interface import PlinderInterface +from plinder.core.index.query import query_table from plinder.core.index.system import PlinderSystem -__all__ = ["PlinderSystem"] +__all__ = ["PlinderInterface", "PlinderSystem", "query_table"] diff --git a/src/plinder/core/index/interface.py b/src/plinder/core/index/interface.py new file mode 100644 index 000000000..3502e6ea2 --- /dev/null +++ b/src/plinder/core/index/interface.py @@ -0,0 +1,238 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Public access to one protein interface in a PLINDER release.""" + +from __future__ import annotations + +from functools import cached_property +from pathlib import Path +from typing import TYPE_CHECKING + +import biotite.structure as struc +import numpy as np +import pandas as pd + +from plinder.core.index.query import query_table +from plinder.core.release import PlinderRelease +from plinder.core.utils.config import get_config +from plinder.core.utils.io import get_pdb_mmcif +from plinder.data.annotations.save_utils import ( + reconstruct_interface, + save_reconstructed_interface, +) + +if TYPE_CHECKING: + from numpy.typing import NDArray + + +class PlinderInterface: + """One annotated protein-chain interface in a biological assembly.""" + + def __init__( + self, + *, + system_id: str, + release: PlinderRelease | None = None, + source_mmcif: Path | str | None = None, + reconstruction_dir: Path | str | None = None, + ) -> None: + self.system_id = system_id + self.release = release or PlinderRelease() + self.source_mmcif = Path(source_mmcif) if source_mmcif is not None else None + default_reconstruction_root = ( + Path(self.release.data_dir) + if self.release.data_dir is not None + else Path(get_config().data.plinder_dir) + ) + self.reconstruction_dir = ( + Path(reconstruction_dir) + if reconstruction_dir is not None + else default_reconstruction_root / "reconstructed_interfaces" / system_id + ) + self._annotation: pd.Series | None = None + + def __repr__(self) -> str: + return f"PlinderInterface(system_id={self.system_id!r})" + + @property + def annotation(self) -> pd.Series: + """Return the unique published annotation row for this interface.""" + if self._annotation is None: + rows = query_table( + "interface_annotations", + filters=[("system_id", "==", self.system_id)], + release=self.release, + ) + if rows.empty: + raise ValueError(f"interface {self.system_id!r} is not in the release") + if len(rows) != 1: + raise ValueError( + f"interface {self.system_id!r} has {len(rows)} annotation rows" + ) + self._annotation = rows.iloc[0] + return self._annotation + + @property + def entry_pdb_id(self) -> str: + """Return the source PDB entry ID.""" + return str(self.annotation["entry_pdb_id"]) + + @property + def biounit_id(self) -> str: + """Return the deposited biological-assembly ID.""" + return str(self.annotation["system_biounit_id"]) + + @property + def chains(self) -> tuple[str, str]: + """Return the two canonical assembly-chain instance IDs.""" + return ( + str(self.annotation["interface_chain_1"]), + str(self.annotation["interface_chain_2"]), + ) + + @property + def source_mmcif_path(self) -> Path: + """Return the explicit or release-cached deposited PDB mmCIF.""" + if self.source_mmcif is None: + manifest = self.release.fetch("entry_sources") + cache_dir = ( + Path(self.release.data_dir) / get_config().data.source_mmcifs + if self.release.data_dir is not None + else None + ) + self.source_mmcif = get_pdb_mmcif( + self.entry_pdb_id, + cache_dir=cache_dir, + manifest_path=manifest, + ) + if not self.source_mmcif.is_file(): + raise FileNotFoundError(self.source_mmcif) + return self.source_mmcif + + @cached_property + def atom_array(self) -> struc.AtomArray: + """Return the exact biological-assembly chain pair in memory.""" + return reconstruct_interface(self.source_mmcif_path, self.annotation) + + @cached_property + def chain_structures(self) -> dict[str, struc.AtomArray]: + """Return the two interface sides keyed by assembly-chain instance.""" + return { + chain_id: self.atom_array[self.atom_array.chain_id.astype(str) == chain_id] + for chain_id in self.chains + } + + @cached_property + def sequences(self) -> dict[str, str]: + """Return full polymer sequences keyed by assembly-chain instance.""" + asym_ids = {chain_id.split(".", maxsplit=1)[-1] for chain_id in self.chains} + rows = query_table( + "entry_chains", + columns=["chain_asym_id", "chain_sequence"], + filters=[ + ("entry_pdb_id", "==", self.entry_pdb_id), + ("chain_asym_id", "in", sorted(asym_ids)), + ], + release=self.release, + ) + asym_to_sequence = dict( + zip(rows["chain_asym_id"].astype(str), rows["chain_sequence"].astype(str)) + ) + missing = sorted(asym_ids.difference(asym_to_sequence)) + if missing: + raise ValueError( + f"interface {self.system_id!r} has no sequences for chains {missing}" + ) + return { + chain_id: asym_to_sequence[chain_id.split(".", maxsplit=1)[-1]] + for chain_id in self.chains + } + + @cached_property + def interface_residue_masks(self) -> dict[str, "NDArray[np.bool_]"]: + """Return atom masks for the annotated interface residues on each side.""" + masks: dict[str, NDArray[np.bool_]] = {} + for side, chain_id in enumerate(self.chains, start=1): + residue_indices = np.asarray( + self.annotation[f"interface_chain_{side}_residue_indices"], + dtype=int, + ) + residue_numbers = np.asarray( + self.annotation[f"interface_chain_{side}_residue_numbers"], + dtype=int, + ) + if len(residue_indices) != len(residue_numbers): + raise ValueError( + f"interface residue indices and numbers for {chain_id} have " + f"different lengths: {len(residue_indices)} and " + f"{len(residue_numbers)}" + ) + chain_atom_indices = np.flatnonzero( + self.atom_array.chain_id.astype(str) == chain_id + ) + chain = self.atom_array[chain_atom_indices] + starts = struc.get_residue_starts(chain, add_exclusive_stop=True) + residue_count = len(starts) - 1 + if np.any(residue_indices < 0) or np.any(residue_indices >= residue_count): + raise ValueError( + f"interface residue indices for {chain_id} fall outside its " + f"{residue_count} resolved residues" + ) + observed_numbers = chain.res_id[starts[:-1]][residue_indices].astype(int) + if not np.array_equal(observed_numbers, residue_numbers): + mismatches = [ + f"index {residue_index}: expected {expected}, found {observed}" + for residue_index, expected, observed in zip( + residue_indices, + residue_numbers, + observed_numbers, + ) + if expected != observed + ] + raise ValueError( + f"source mmCIF residues do not match the release annotation " + f"for {chain_id}: {'; '.join(mismatches)}" + ) + mask = np.zeros(self.atom_array.array_length(), dtype=bool) + for residue_index in residue_indices: + start = starts[residue_index] + stop = starts[residue_index + 1] + mask[chain_atom_indices[start:stop]] = True + masks[chain_id] = mask + return masks + + @cached_property + def interface_structure(self) -> struc.AtomArray: + """Return atoms belonging to annotated interface residues.""" + mask = np.zeros(self.atom_array.array_length(), dtype=bool) + for side_mask in self.interface_residue_masks.values(): + mask |= side_mask + return self.atom_array[mask] + + def reconstruct( + self, + *, + output_cif: Path | str | None = None, + overwrite: bool = False, + ) -> Path: + """Write the two-chain biological-assembly interface as an mmCIF.""" + if output_cif is None: + output_cif = self.reconstruction_dir / "interface.cif" + return save_reconstructed_interface( + self.source_mmcif_path, + self.annotation, + output_cif=output_cif, + overwrite=overwrite, + reconstructed=self.atom_array, + ) + + @property + def interface_cif(self) -> Path: + """Return the standard reconstructed interface mmCIF path.""" + path = self.reconstruction_dir / "interface.cif" + if not path.is_file(): + self.reconstruct(output_cif=path) + return path + + +__all__ = ["PlinderInterface"] diff --git a/src/plinder/core/index/query.py b/src/plinder/core/index/query.py new file mode 100644 index 000000000..af779daa6 --- /dev/null +++ b/src/plinder/core/index/query.py @@ -0,0 +1,454 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Query published PLINDER tables, joining related tables when needed.""" + +from __future__ import annotations + +from collections.abc import Iterable +from pathlib import Path +from typing import Any, TypeAlias + +import duckdb +import numpy as np +import pandas as pd +import pyarrow.dataset as ds + +from plinder.core.release import RELEASE_TABLES, PlinderRelease + +Filter: TypeAlias = tuple[str, str, Any] +Filters: TypeAlias = list[Filter | list[Filter]] | None +JoinKeys: TypeAlias = tuple[tuple[str, str], ...] + + +def _is_repeated_entry_column(column: str) -> bool: + return column.startswith("entry_") and column != "entry_pdb_id" + + +# Every relationship points from a base table to a table whose join columns are +# unique. These joins therefore preserve the rows of the base table. +TABLE_JOINS: dict[str, dict[str, JoinKeys]] = { + "annotation": { + "system_validation": (("system_id", "system_id"),), + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + "ligand_pocket_membership": (("ligand_id", "ligand_id"),), + "ligand_clusters": (("ligand_id", "ligand_id"),), + "ligand_affinity": (("ligand_id", "ligand_id"),), + }, + "entry_chains": { + "alignment_chain_lookup": ( + ("entry_pdb_id", "entry_pdb_id"), + ("chain_asym_id", "chain_asym_id"), + ), + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + }, + "entry_biounit_chains": { + "entry_chains": ( + ("entry_pdb_id", "entry_pdb_id"), + ("chain_asym_id", "chain_asym_id"), + ), + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + }, + "entry_metadata": { + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + }, + "interface_annotations": { + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + "interface_membership": (("system_id", "system_id"),), + "interface_clusters": (("system_id", "system_id"),), + }, + "alignment_chain_lookup": { + "entry_chains": ( + ("entry_pdb_id", "entry_pdb_id"), + ("chain_asym_id", "chain_asym_id"), + ), + }, + "ligand_pocket_membership": { + "annotation": (("ligand_id", "ligand_id"),), + "system_validation": (("system_id", "system_id"),), + "ligand_clusters": (("ligand_id", "ligand_id"),), + "ligand_affinity": (("ligand_id", "ligand_id"),), + }, + "ligand_pocket_residues": { + "annotation": (("ligand_id", "ligand_id"),), + "system_validation": (("system_id", "system_id"),), + "entry_chains": ( + ("entry_pdb_id", "entry_pdb_id"), + ("chain_asym_id", "chain_asym_id"), + ), + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + "ligand_pocket_membership": (("ligand_id", "ligand_id"),), + "ligand_clusters": (("ligand_id", "ligand_id"),), + "ligand_affinity": (("ligand_id", "ligand_id"),), + }, + "ligand_clusters": { + "annotation": (("ligand_id", "ligand_id"),), + "ligand_affinity": (("ligand_id", "ligand_id"),), + }, + "ligand_affinity": { + "annotation": (("ligand_id", "ligand_id"),), + }, + "interface_membership": { + "interface_annotations": (("system_id", "system_id"),), + "interface_clusters": (("system_id", "system_id"),), + }, + "interface_clusters": { + "interface_annotations": (("system_id", "system_id"),), + }, + "linked_apo_structures": { + "entry_metadata": (("source_entry_id", "entry_pdb_id"),), + "entry_sources": (("source_entry_id", "entry_pdb_id"),), + }, + "interface_apo_structures": { + "entry_chains": ( + ("source_entry_id", "entry_pdb_id"), + ("source_chain_asym_id", "chain_asym_id"), + ), + "entry_metadata": (("source_entry_id", "entry_pdb_id"),), + "entry_sources": (("source_entry_id", "entry_pdb_id"),), + }, +} + + +for cluster_table in ("protein_sequence_clusters", "protein_structure_clusters"): + chain_keys = ( + ("entry_pdb_id", "entry_pdb_id"), + ("chain_asym_id", "chain_asym_id"), + ) + TABLE_JOINS[cluster_table] = { + "entry_chains": chain_keys, + "entry_metadata": (("entry_pdb_id", "entry_pdb_id"),), + "entry_sources": (("entry_pdb_id", "entry_pdb_id"),), + } + for chain_table in ( + "entry_chains", + "entry_biounit_chains", + "alignment_chain_lookup", + "ligand_pocket_residues", + ): + TABLE_JOINS[chain_table][cluster_table] = chain_keys + + +def _quote_identifier(value: str) -> str: + return f'"{value.replace(chr(34), chr(34) * 2)}"' + + +def _parquet_sql(path: Path) -> str: + source = path.resolve() + if source.is_dir(): + source = source / "**" / "*.parquet" + escaped = source.as_posix().replace("'", "''") + return f"read_parquet('{escaped}', union_by_name = true)" + + +def _schema_names(path: Path) -> list[str]: + if path.is_dir(): + dataset = ds.dataset( + path, + format="parquet", + partitioning="hive", + exclude_invalid_files=True, + ) + else: + dataset = ds.dataset(path, format="parquet", exclude_invalid_files=True) + return list(dataset.schema.names) + + +def _condition_sql( + condition: Filter, + *, + columns: dict[str, str], + parameters: list[Any], +) -> str: + if len(condition) != 3: + raise ValueError( + f"filters must be (column, operator, value): got {condition!r}" + ) + column, operator, value = condition + if column not in columns: + raise ValueError( + f"filter column {column!r} is unavailable; choose from: " + f"{', '.join(columns)}" + ) + field = columns[column] + operator = operator.casefold().strip() + operator = {"==": "=", "not in": "not in"}.get(operator, operator) + if isinstance(value, np.generic): + value = value.item() + if value is None: + if operator in {"=", "is"}: + return f"{field} IS NULL" + if operator in {"!=", "<>", "is not"}: + return f"{field} IS NOT NULL" + raise ValueError(f"operator {operator!r} cannot compare with None") + if operator in {"in", "not in"}: + if isinstance(value, (str, bytes)) or not isinstance(value, Iterable): + raise TypeError(f"operator {operator!r} requires a non-string iterable") + values = [ + item.item() if isinstance(item, np.generic) else item for item in value + ] + if not values: + return "FALSE" if operator == "in" else "TRUE" + parameters.extend(values) + placeholders = ", ".join("?" for _ in values) + return f"{field} {operator.upper()} ({placeholders})" + allowed = {"=", "!=", "<>", "<", "<=", ">", ">="} + if operator not in allowed: + raise ValueError( + f"unsupported filter operator {operator!r}; choose from: " + f"{', '.join(sorted(allowed | {'==', 'in', 'not in'}))}" + ) + parameters.append(value) + return f"{field} {operator} ?" + + +def _filters_sql( + filters: Filters, + *, + columns: dict[str, str], +) -> tuple[str, list[Any]]: + parameters: list[Any] = [] + clauses: list[str] = [] + for item in filters or []: + if isinstance(item, list): + if not item: + raise ValueError("OR filter groups must not be empty") + group = [ + _condition_sql( + condition, + columns=columns, + parameters=parameters, + ) + for condition in item + ] + clauses.append(f"({' OR '.join(group)})") + else: + clauses.append(_condition_sql(item, columns=columns, parameters=parameters)) + if not clauses: + return "", parameters + return f"\nWHERE {' AND '.join(clauses)}", parameters + + +def _filter_columns(filters: Filters) -> set[str]: + """Return every column referenced by a filter expression.""" + return { + condition[0] + for item in filters or [] + for condition in (item if isinstance(item, list) else [item]) + if len(condition) == 3 + } + + +def _column_sql(alias: str, column: str) -> str: + return f"{_quote_identifier(alias)}.{_quote_identifier(column)}" + + +def _visible_schema_columns( + table_name: str, + schema: Iterable[str], + *, + side_key_columns: set[str] | None = None, +) -> list[str]: + """Return columns exposed by a base table or joined side table.""" + keys = side_key_columns or set() + return [ + name + for name in schema + if name not in keys + and (table_name != "annotation" or not _is_repeated_entry_column(name)) + ] + + +def query_table( + table_name: str = "annotation", + *, + columns: list[str] | None = None, + filters: Filters = None, + joins: list[str] | None = None, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Query one release table and add related tables when columns require them. + + Requested output and filter columns select registered related tables + automatically. Their join columns are unique, so joining never creates + extra base rows. If a related table repeats a non-key column from the base + table, its non-null values take precedence and unmatched base values are + retained. + + Parameters + ---------- + table_name : str + Name in :data:`plinder.core.RELEASE_TABLES`. + columns : list[str] | None + Output columns. ``None`` returns every available column. + filters : list | None + Conditions combined with AND. A nested list is an OR group. + joins : list[str] | None + Additional registered tables to left-join. Usually unnecessary; use it + to choose a source when the same requested column exists in more than + one related table. + release : PlinderRelease | None + Explicit local release, or the configured release when omitted. + + Protein clusters are available as ``protein_sequence_clusters`` (MMseqs) + and ``protein_structure_clusters`` (Foldseek). Query either table with + ``chain_sequence`` to include sequences automatically. When starting from + ``entry_chains``, choose the cluster table with ``joins=[...]``; both + cluster tables use the same representative column names. + """ + if table_name not in RELEASE_TABLES: + choices = ", ".join(sorted(RELEASE_TABLES)) + raise KeyError(f"unknown release table {table_name!r}; choose from: {choices}") + release = release or PlinderRelease() + selected_joins = list(dict.fromkeys(joins or [])) + allowed_joins = TABLE_JOINS.get(table_name, {}) + invalid_joins = [name for name in selected_joins if name not in allowed_joins] + if invalid_joins: + choices = ", ".join(sorted(allowed_joins)) or "none" + raise ValueError( + f"table {table_name!r} cannot join {invalid_joins}; " + f"available related tables: {choices}" + ) + + requested_filter_columns = _filter_columns(filters) + requested_columns = set(columns or []) + requested_columns.discard("*") + paths = {table_name: release.fetch(str(RELEASE_TABLES[table_name]["artifact"]))} + schemas = {table_name: _schema_names(paths[table_name])} + output_order = _visible_schema_columns(table_name, schemas[table_name]) + + requested_names = requested_columns | requested_filter_columns + unresolved = requested_names.difference(output_order) + if unresolved: + candidate_owners: dict[str, list[str]] = {name: [] for name in unresolved} + for join_name, keys in allowed_joins.items(): + if join_name not in paths: + try: + paths[join_name] = release.fetch( + str(RELEASE_TABLES[join_name]["artifact"]) + ) + except FileNotFoundError: + continue + schemas[join_name] = _schema_names(paths[join_name]) + visible = set( + _visible_schema_columns( + join_name, + schemas[join_name], + side_key_columns={side for _, side in keys}, + ) + ) + for name in unresolved.intersection(visible): + candidate_owners[name].append(join_name) + + uniquely_required = sorted( + {owners[0] for owners in candidate_owners.values() if len(owners) == 1} + ) + selected_joins.extend(uniquely_required) + selected_joins = list(dict.fromkeys(selected_joins)) + for name in sorted(candidate_owners): + owners = candidate_owners[name] + selected_owners = [owner for owner in owners if owner in selected_joins] + if len(selected_owners) == 1: + continue + if len(selected_owners) > 1: + raise ValueError( + f"column {name!r} is provided by selected related tables " + f"{selected_owners}; select only one" + ) + if len(owners) > 1: + raise ValueError( + f"column {name!r} is available from multiple related " + f"tables {owners}; choose one with joins=[...]" + ) + + selected_joins = list(dict.fromkeys(selected_joins)) + table_names = [table_name, *selected_joins] + aliases = {name: f"t{index}" for index, name in enumerate(table_names)} + for name in selected_joins: + if name not in paths: + paths[name] = release.fetch(str(RELEASE_TABLES[name]["artifact"])) + schemas[name] = _schema_names(paths[name]) + + output_columns = { + name: _column_sql(aliases[table_name], name) for name in output_order + } + joined_column_owner: dict[str, str] = {} + join_sql: list[str] = [] + for join_name in selected_joins: + keys = allowed_joins[join_name] + base_missing = [ + column for column, _ in keys if column not in schemas[table_name] + ] + join_missing = [ + column for _, column in keys if column not in schemas[join_name] + ] + if base_missing or join_missing: + raise ValueError( + f"join {table_name!r} -> {join_name!r} is unavailable; " + f"missing base columns {base_missing}, sidecar columns {join_missing}" + ) + side_key_columns = {side_column for _, side_column in keys} + visible_columns = _visible_schema_columns(join_name, schemas[join_name]) + for name in visible_columns: + if name in side_key_columns: + continue + # Related tables can repeat base identifiers such as system_id. + # Columns supplied only by multiple side tables remain ambiguous. + if name in joined_column_owner and name not in schemas[table_name]: + previous = joined_column_owner[name] + raise ValueError( + f"joined column {name!r} is provided by both {previous!r} " + f"and {join_name!r}" + ) + joined_column_owner[name] = join_name + if name not in output_columns: + output_order.append(name) + output_columns[name] = _column_sql(aliases[join_name], name) + else: + output_columns[name] = ( + f"COALESCE({_column_sql(aliases[join_name], name)}, " + f"{output_columns[name]})" + ) + conditions = " AND ".join( + f"{_quote_identifier(aliases[table_name])}.{_quote_identifier(base)} = " + f"{_quote_identifier(aliases[join_name])}.{_quote_identifier(side)}" + for base, side in keys + ) + join_sql.append( + f"LEFT JOIN {_parquet_sql(paths[join_name])} " + f"AS {_quote_identifier(aliases[join_name])} ON {conditions}" + ) + + requested = output_order if columns is None or columns == ["*"] else columns + if not requested: + raise ValueError("columns must not be empty") + duplicates = sorted({name for name in requested if requested.count(name) > 1}) + if duplicates: + raise ValueError(f"duplicate output columns: {duplicates}") + missing = [name for name in requested if name not in output_columns] + if missing: + raise ValueError( + f"columns {missing} are unavailable; choose from: {', '.join(output_order)}" + ) + select_sql = ", ".join( + f"{output_columns[name]} AS {_quote_identifier(name)}" for name in requested + ) + where_sql, parameters = _filters_sql(filters, columns=output_columns) + query = ( + f"SELECT {select_sql}\n" + f"FROM {_parquet_sql(paths[table_name])} " + f"AS {_quote_identifier(aliases[table_name])}\n" + f"{' '.join(join_sql)}{where_sql}" + ) + connection = duckdb.connect() + try: + return connection.execute(query, parameters).fetch_df() + finally: + connection.close() + + +__all__ = ["TABLE_JOINS", "query_table"] diff --git a/src/plinder/core/index/system.py b/src/plinder/core/index/system.py index 1662f9926..e3f7a586b 100644 --- a/src/plinder/core/index/system.py +++ b/src/plinder/core/index/system.py @@ -2,38 +2,89 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations -import json from functools import cached_property from pathlib import Path -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING +from uuid import uuid4 import pandas as pd if TYPE_CHECKING: - from ost import mol + import biotite.structure as struc + from rdkit import Chem from biotite.sequence.io.fasta import FastaFile -from plinder.core.index import utils -from plinder.core.scores.links import query_links +from plinder.core.index.query import query_table +from plinder.core.release import PlinderRelease from plinder.core.structure.structure import Structure -from plinder.core.utils.cpl import get_plinder_path -from plinder.core.utils.io import ( - download_alphafold_cif_file, - download_pdb_chain_cif_file, +from plinder.core.utils.config import get_config +from plinder.core.utils.io import get_pdb_mmcif +from plinder.data.annotations.save_utils import ( + ReconstructedSystem, + SystemReconstructionOptions, + SystemReconstructionOutputs, + reconstruct_system, + save_ligands, + save_reconstructed_chain, + save_reconstructed_system, ) -from plinder.core.utils.log import setup_logger -from plinder.core.utils.unpack import get_zips_to_unpack -LOG = setup_logger(__name__) + +def _ligand_sdf_groups(system_df: pd.DataFrame) -> dict[str, list[str]]: + """Map each ligand's primary instance-chain to all its member instance-chains. + + A multi-chain covalent ligand spans several chains; its reconstructed SDF must + contain all of them (matching the ingest writer and the stored SMILES), so we + read the serialized ``ligand_instance_chains``. + """ + groups: dict[str, list[str]] = {} + for _, row in system_df.iterrows(): + primary = str(row["ligand_instance_chain"]) + groups[primary] = sorted(str(chain) for chain in row["ligand_instance_chains"]) + return groups + + +def _extract_packed_ligand_sdfs( + *, archive: Path, pdb_id: str, asym_ids: set[str] +) -> Path: + """Extract only one system's canonical SDFs from its shard parquet.""" + folder = archive.parent / pdb_id / "ligand_files" + missing = { + asym_id for asym_id in asym_ids if not (folder / f"{asym_id}.sdf").is_file() + } + if not missing: + return folder + packed = pd.read_parquet( + archive, + columns=["ligand_asym_id", "sdf"], + filters=[("pdb_id", "==", pdb_id), ("ligand_asym_id", "in", sorted(missing))], + ) + observed = set(packed["ligand_asym_id"].astype(str)) + absent = sorted(missing.difference(observed)) + if absent: + raise ValueError(f"canonical ligand SDFs are missing for {pdb_id}: {absent}") + folder.mkdir(exist_ok=True, parents=True) + for row in packed.itertuples(index=False): + target = folder / f"{row.ligand_asym_id}.sdf" + temporary = target.with_name(f".{target.name}.{uuid4().hex}.tmp") + try: + temporary.write_bytes(row.sdf) + temporary.replace(target) + finally: + temporary.unlink(missing_ok=True) + return folder class PlinderSystem: """ Core class for interacting with a single system and its assets. - Relies on the entry data to populate the system, system zips - to obtain structure files, and the linked_structures archive - for linked structures. + Annotation data is queried lazily for one entry or system. Release structure + views are reconstructed from a deposited PDB mmCIF cached under the + configured PLINDER directory; canonical ASU ligand SDFs are loaded from the + ligand archive independently. An explicit source mmCIF can override the + managed cache. + """ def __repr__(self) -> str: @@ -43,74 +94,244 @@ def __init__( self, *, system_id: str, + release: PlinderRelease | None = None, prune: bool = True, skip_3d_confgen: bool = False, + complete_missing_atoms: bool = False, + source_mmcif: Path | str | None = None, + reconstruction_dir: Path | str | None = None, + canonical_ligand_dir: Path | str | None = None, + biounit_chains: pd.DataFrame | None = None, + reconstruction_options: SystemReconstructionOptions = ( + SystemReconstructionOptions() + ), ) -> None: self.system_id: str = system_id + self.release = release or PlinderRelease() self.prune: bool = prune self.skip_3d_confgen: bool = skip_3d_confgen - self._entry: dict[str, Any] | None = None - self._system: dict[str, Any] | None = None - self._archive: Path | None = None - self._chain_mapping: dict[str, Any] | None = None - self._water_mapping: dict[str, Any] | None = None - self._linked_structures: pd.DataFrame | None = None - self._linked_archive: Path | None = None + self.complete_missing_atoms: bool = complete_missing_atoms + self.source_mmcif = Path(source_mmcif) if source_mmcif is not None else None + default_reconstruction_root = ( + Path(self.release.data_dir) + if self.release.data_dir is not None + else Path(get_config().data.plinder_dir) + ) + self.reconstruction_dir = ( + Path(reconstruction_dir) + if reconstruction_dir is not None + else default_reconstruction_root / "reconstructed_systems" / system_id + ) + self.canonical_ligand_dir = ( + Path(canonical_ligand_dir) if canonical_ligand_dir is not None else None + ) + self.reconstruction_options = reconstruction_options + self._entry: pd.DataFrame | None = None + self._system: pd.DataFrame | None = None + self._entry_chains: pd.DataFrame | None = None + self._linked_apo_structures: pd.DataFrame | None = None + self._biounit_chains = ( + biounit_chains.copy() if biounit_chains is not None else None + ) + self._reconstructed: ReconstructedSystem | None = None + self._canonical_ligand_folder: Path | None = None @property - def entry(self) -> dict[str, Any] | None: + def entry(self) -> pd.DataFrame: """ - Store a reference to the entry JSON for this system + Store the annotation rows for this PDB entry. Returns ------- - dict[str, Any] | None - entry JSON + pd.DataFrame + Ligand-level annotation rows for the entry. """ if self._entry is None: entry_pdb_id = self.system_id.split("__")[0] - try: - entry = utils.load_entries(pdb_ids=[entry_pdb_id], prune=self.prune) - self._entry = entry[entry_pdb_id] - except KeyError: - raise ValueError(f"pdb_id={entry_pdb_id} not found in entries") + self._entry = query_table( + "annotation", + columns=["*"], + filters=[("entry_pdb_id", "==", entry_pdb_id)], + joins=["entry_metadata"], + release=self.release, + ) + if self._entry.empty: + raise ValueError( + f"pdb_id={entry_pdb_id} not found in the annotation index" + ) return self._entry @property - def system(self) -> dict[str, Any] | None: + def system(self) -> pd.DataFrame: """ - Return the system metadata from the original entry JSON + Return ligand-level annotation rows for this system. Returns ------- - dict[str, Any] | None - system metadata + pd.DataFrame + Annotation rows for the system. """ if self._system is None: - try: - assert self.entry is not None - self._system = self.entry["systems"][self.system_id] - except KeyError: - raise ValueError(f"system_id={self.system_id} not found in entry") + self._system = query_table( + "annotation", + columns=["*"], + filters=[("system_id", "==", self.system_id)], + joins=["entry_metadata"], + release=self.release, + ) + if self._system.empty: + raise ValueError(f"system_id={self.system_id} not found in the index") return self._system @property - def archive(self) -> Path | None: + def receptor_type(self) -> str: + """Return the receptor polymer composition recorded during ingestion.""" + column = "system_receptor_type" + if column not in self.system.columns: + raise ValueError( + f"{column} is unavailable for {self.system_id}; " + "this release predates receptor-type annotation" + ) + values = self.system[column].dropna().astype(str).unique() + if len(values) != 1 or not values[0]: + raise ValueError( + f"Expected one receptor type for {self.system_id}, " + f"got {values.tolist()}" + ) + return str(values[0]) + + @property + def receptor_chain_types(self) -> dict[str, str]: + """Map each system receptor instance chain to its polymer type.""" + if self._entry_chains is None: + path = self.release.fetch("entry_chains") + pdb_id = self.system_id.split("__", maxsplit=1)[0] + self._entry_chains = pd.read_parquet( + path, + filters=[("entry_pdb_id", "==", pdb_id)], + ) + required = {"chain_asym_id", "chain_receptor_type"} + missing_columns = required.difference(self._entry_chains.columns) + if missing_columns: + raise ValueError( + "Entry-chain receptor types are unavailable; missing columns " + f"{sorted(missing_columns)}" + ) + asym_to_type = dict( + zip( + self._entry_chains["chain_asym_id"].astype(str), + self._entry_chains["chain_receptor_type"].astype(str), + ) + ) + instance_chains = list(self.system.iloc[0]["system_protein_chains_asym_id"]) + result = {} + for instance_chain in instance_chains: + asym_id = str(instance_chain).split(".", maxsplit=1)[-1] + if asym_id not in asym_to_type: + raise ValueError( + f"No receptor-chain type found for {instance_chain} in " + f"{self.system_id}" + ) + result[str(instance_chain)] = asym_to_type[asym_id] + return result + + @property + def biounit_chains(self) -> pd.DataFrame: + """Return ingested chain membership for this biological assembly.""" + if self._biounit_chains is None: + path = self.release.fetch("entry_biounit_chains") + row = self.system.iloc[0] + self._biounit_chains = pd.read_parquet( + path, + filters=[ + ("entry_pdb_id", "==", str(row["entry_pdb_id"])), + ("biounit_id", "==", str(row["system_biounit_id"])), + ], + ) + if self._biounit_chains.empty: + raise ValueError( + f"No biological-assembly chain metadata for {self.system_id}" + ) + return self._biounit_chains + + @property + def source_mmcif_path(self) -> Path: + """Return the explicit or release-cached deposited PDB mmCIF.""" + if self.source_mmcif is None: + manifest = self.release.fetch("entry_sources") + cache_dir = ( + Path(self.release.data_dir) / get_config().data.source_mmcifs + if self.release.data_dir is not None + else None + ) + self.source_mmcif = get_pdb_mmcif( + self.system_id, + cache_dir=cache_dir, + manifest_path=manifest, + ) + if not self.source_mmcif.is_file(): + raise FileNotFoundError(self.source_mmcif) + return self.source_mmcif + + @property + def reconstructed(self) -> ReconstructedSystem: + """In-memory biological-assembly views reconstructed from source mmCIF.""" + if self._reconstructed is None: + self._reconstructed = reconstruct_system( + self.source_mmcif_path, + self.system.iloc[0], + biounit_chains=self.biounit_chains, + options=self.reconstruction_options, + ) + return self._reconstructed + + def reconstruct( + self, + *, + outputs: SystemReconstructionOutputs, + options: SystemReconstructionOptions | None = None, + overwrite: bool = False, + ) -> dict[str, Path]: + """Write exactly the requested reconstructed assets.""" + selected_options = options or self.reconstruction_options + cached = ( + self.reconstructed + if selected_options == self.reconstruction_options + else None + ) + return save_reconstructed_system( + self.source_mmcif_path, + self.system.iloc[0], + outputs=outputs, + biounit_chains=self.biounit_chains, + options=selected_options, + overwrite=overwrite, + reconstructed=cached, + ) + + def _ensure_standard_output(self, name: str) -> Path: + path = self.reconstruction_dir / name + if not path.is_file(): + output_name = { + "system.cif": "system_cif", + "receptor.cif": "receptor_cif", + "sequences.fasta": "sequences_fasta", + }[name] + self.reconstruct(outputs=SystemReconstructionOutputs(**{output_name: path})) + return path + + @property + def archive(self) -> Path: """ Return the path to the directory containing the plinder system Returns ------- - Path | None + Path directory containing the plinder system """ - if self._archive is None: - zips = get_zips_to_unpack(kind="systems", system_ids=[self.system_id]) - [archive] = list(zips.keys()) - self._archive = archive.parent / self.system_id - if not self._archive.is_dir(): - raise ValueError(f"system_id={self.system_id} not found in systems") - return self._archive + self.reconstruction_dir.mkdir(parents=True, exist_ok=True) + return self.reconstruction_dir @property def system_cif(self) -> str: @@ -122,8 +343,7 @@ def system_cif(self) -> str: str path """ - assert self.archive is not None - return (self.archive / "system.cif").as_posix() + return self._ensure_standard_output("system.cif").as_posix() @property def receptor_cif(self) -> str: @@ -135,21 +355,7 @@ def receptor_cif(self) -> str: str path """ - assert self.archive is not None - return (self.archive / "receptor.cif").as_posix() - - @property - def receptor_pdb(self) -> str: - """ - Path to the receptor.pdb file - - Returns - ------- - str - path - """ - assert self.archive is not None - return (self.archive / "receptor.pdb").as_posix() + return self._ensure_standard_output("receptor.cif").as_posix() @property def sequences_fasta(self) -> str: @@ -161,56 +367,57 @@ def sequences_fasta(self) -> str: str path """ - assert self.archive is not None - return (self.archive / "sequences.fasta").as_posix() + return self._ensure_standard_output("sequences.fasta").as_posix() @cached_property def sequences(self) -> dict[str, str]: """ - Path to the sequences.fasta file + Parsed FASTA contents from ``sequences.fasta``. Returns ------- - str - path + dict[str, str] + Mapping from chain ID to sequence. """ - assert self.archive is not None return {k: v for k, v in FastaFile.read_iter(self.sequences_fasta)} @property - def chain_mapping(self) -> dict[str, Any] | None: - """ - Chain mapping metadata - - Returns - ------- - dict[str, Any] | None - chain mapping - """ - if self._chain_mapping is None: - assert self.archive is not None - with (self.archive / "chain_mapping.json").open() as f: - self._chain_mapping = json.load(f) - return self._chain_mapping - - @property - def water_mapping(self) -> dict[str, Any] | None: - """ - Water mapping metadata + def canonical_ligand_sdfs(self) -> dict[str, str]: + """Map system ligand instances to the single canonical ASU SDF copy.""" + if self._canonical_ligand_folder is None: + if self.canonical_ligand_dir is not None: + folder = self.canonical_ligand_dir + else: + pdb_id = self.system_id.split("__", maxsplit=1)[0] + asym_ids = set(self.system["ligand_asym_id"].astype(str)) + code = pdb_id[1:3] + archive = self.release.fetch( + "ligand_archive", + shard=code, + ) + folder = _extract_packed_ligand_sdfs( + archive=archive, + pdb_id=pdb_id, + asym_ids=asym_ids, + ) + if not folder.is_dir(): + raise ValueError(f"canonical ligand directory does not exist: {folder}") + self._canonical_ligand_folder = folder - Returns - ------- - dict[str, Any] | None - water mapping - """ - if self._water_mapping is None: - assert self.archive is not None - try: - with (self.archive / "water_mapping.json").open() as f: - self._water_mapping = json.load(f) - except FileNotFoundError: - return None - return self._water_mapping + ligands = {} + for _, ligand in self.system.iterrows(): + instance_chain = ligand.get("ligand_instance_chain") + if not isinstance(instance_chain, str) or not instance_chain: + instance_chain = ( + f"{ligand['ligand_instance']}.{ligand['ligand_asym_id']}" + ) + ligand_file = self._canonical_ligand_folder / ( + f"{ligand['ligand_asym_id']}.sdf" + ) + if not ligand_file.is_file(): + raise ValueError(f"canonical ligand SDF does not exist: {ligand_file}") + ligands[instance_chain] = ligand_file.as_posix() + return ligands @property def ligand_sdfs(self) -> dict[str, str]: @@ -222,10 +429,28 @@ def ligand_sdfs(self) -> dict[str, str]: dict[str, str] dictionary of ligand names to paths to ligand sdf files """ - assert self.archive is not None - ligands = {} - for ligand in (self.archive / "ligand_files/").glob("*.sdf"): - ligands[ligand.stem] = ligand.as_posix() + ligand_dir = self.reconstruction_dir / "ligand_files" + instance_chains = list(self.canonical_ligand_sdfs) + missing = [ + chain + for chain in instance_chains + if not (ligand_dir / f"{chain}.sdf").is_file() + ] + if missing: + # Pass the member-spanning groups (not a bare chain list) so a + # multi-chain covalent ligand is written as one whole molecule. + groups = _ligand_sdf_groups(self.system) + save_ligands( + self.reconstructed.biounit, + {chain: groups.get(chain, [chain]) for chain in missing}, + ligand_dir, + ) + ligands = { + chain: (ligand_dir / f"{chain}.sdf").as_posix() for chain in instance_chains + } + absent = [path for path in ligands.values() if not Path(path).is_file()] + if absent: + raise ValueError(f"failed to reconstruct ligand SDFs: {absent}") return ligands @property @@ -238,126 +463,191 @@ def structures(self) -> list[str]: list[str] list of paths to structures """ - assert self.archive is not None return [path.as_posix() for path in self.archive.rglob("*") if path.is_file()] @property - def linked_structures(self) -> pd.DataFrame | None: - """ - Return a dataframe of linked structures for this system. Note - that the dataframe will include all of the scores for the linked - structures as well, so that particular alternatives can be chosen - accordingly. + def linked_apo_structures(self) -> pd.DataFrame: + """Return ranked deposited apo chains linked to this holo system.""" + if self._linked_apo_structures is None: + path = self.release.fetch("linked_apo_structures") + self._linked_apo_structures = pd.read_parquet( + path, + filters=[("reference_system_id", "==", self.system_id)], + ).sort_values("rank", ignore_index=True) + return self._linked_apo_structures + + def _linked_apo_row(self, linked_structure_id: str | None = None) -> pd.Series: + links = self.linked_apo_structures + if linked_structure_id is None: + selected = links.head(1) + else: + selected = links.loc[ + links["linked_structure_id"].astype(str).eq(linked_structure_id) + ] + if selected.empty: + requested = linked_structure_id or "rank 1" + raise ValueError( + f"No linked apo structure {requested!r} for {self.system_id}" + ) + if len(selected) != 1: + raise ValueError( + f"Linked apo ID {linked_structure_id!r} is not unique for " + f"{self.system_id}" + ) + return selected.iloc[0] + + def _linked_apo_source_mmcif( + self, row: pd.Series, source_mmcif: Path | str | None + ) -> Path | str: + if source_mmcif is not None: + return source_mmcif + manifest = self.release.fetch("entry_sources") + cache_dir = ( + Path(self.release.data_dir) / get_config().data.source_mmcifs + if self.release.data_dir is not None + else None + ) + return get_pdb_mmcif( + str(row["source_entry_id"]), + cache_dir=cache_dir, + manifest_path=manifest, + ) - Returns - ------- - pd.DataFrame | None - dataframe of linked structures if present in plinder - """ - if self._linked_structures is None: - links = query_links(filters=[("reference_system_id", "==", self.system_id)]) - self._linked_structures = links - return self._linked_structures + def reconstruct_linked_apo( + self, + linked_structure_id: str | None = None, + *, + output_cif: Path | str | None = None, + source_mmcif: Path | str | None = None, + overwrite: bool = False, + ) -> Path: + """Reconstruct one linked apo chain from its deposited source mmCIF. + + When ``linked_structure_id`` is omitted, the highest-ranked link is + selected. The result contains the exact biological-assembly chain that + was scored, with source sequence and chemical-component metadata. + """ + row = self._linked_apo_row(linked_structure_id) + link_id = str(row["linked_structure_id"]) + if output_cif is None: + output_cif = self.reconstruction_dir / "linked_apo" / f"{link_id}.cif" + return save_reconstructed_chain( + self._linked_apo_source_mmcif(row, source_mmcif), + assembly_id=str(row["source_biounit_id"]), + chain_instance=str(row["source_chain_instance"]), + source_asym_id=str(row["source_chain_asym_id"]), + output_cif=output_cif, + structure_id=link_id, + overwrite=overwrite, + ) - @property - def linked_archive(self) -> Path | None: - """ - Path to linked structures archive if it exists + def superpose_linked_apo( + self, + linked_structure_id: str | None = None, + *, + reference_chain: str | None = None, + output_cif: Path | str | None = None, + source_mmcif: Path | str | None = None, + overwrite: bool = False, + ) -> Path: + """Reconstruct and fit one linked apo chain to a holo receptor chain. + + The reference chain is inferred when the holo receptor contains one + protein chain. Multichain receptors require ``reference_chain`` so the + fit is never chosen arbitrarily. + """ + import biotite.structure as struc + + receptor = self.receptor_structure + ca_mask = struc.filter_amino_acids(receptor) & ( + receptor.atom_name.astype(str) == "CA" + ) + protein_chains = sorted(set(receptor.chain_id[ca_mask].astype(str))) + if reference_chain is None: + if len(protein_chains) != 1: + raise ValueError( + "reference_chain is required when the holo receptor has " + f"{len(protein_chains)} protein chains: {protein_chains}" + ) + reference_chain = protein_chains[0] + if reference_chain not in protein_chains: + raise ValueError( + f"Reference chain {reference_chain!r} is not a protein chain in " + f"{self.system_id}; available chains are {protein_chains}" + ) + reference_atoms = receptor[ + receptor.chain_id.astype(str) == str(reference_chain) + ] + + row = self._linked_apo_row(linked_structure_id) + link_id = str(row["linked_structure_id"]) + if output_cif is None: + output_cif = ( + self.reconstruction_dir / "linked_apo" / f"{link_id}_superposed.cif" + ) + return save_reconstructed_chain( + self._linked_apo_source_mmcif(row, source_mmcif), + assembly_id=str(row["source_biounit_id"]), + chain_instance=str(row["source_chain_instance"]), + source_asym_id=str(row["source_chain_asym_id"]), + output_cif=output_cif, + structure_id=link_id, + superpose_to=reference_atoms, + overwrite=overwrite, + ) - Returns - ------- - Path | None - path to linked structures archive + @cached_property + def receptor_structure(self) -> "struc.AtomArray": """ - if self._linked_archive is None: - zips = get_zips_to_unpack(kind="linked_structures") - if not len(zips): - LOG.info("no linked_structures found, downloading now, stand by") - get_plinder_path(rel="linked_structures") - zips = get_zips_to_unpack(kind="linked_structures") - archive = list(zips.keys())[0] - self._linked_archive = archive.parent - - return self._linked_archive - - def get_linked_structure(self, link_kind: str, link_id: str) -> str: + Return the receptor structure as biotite AtomArray. """ - Get the path to the requested linked structure + import biotite.structure.io.pdbx as pdbx + from biotite.structure import filter_heavy - Parameters - ---------- - link_kind : str - kind of linked structure ('apo', 'pred', 'holo') - link_id : str - id of linked structure + from plinder.data.annotations.cif_utils import read_mmcif_file - Returns - ------- - str - path to linked structure - """ - if self.linked_archive is None: - raise ValueError("linked_archive is None!") - allowed = ["apo", "pred", "holo"] - assert link_kind in allowed, f"link_kind={link_kind} not in {allowed}" - structure = self.linked_archive / f"{link_id}.cif" - if not structure.is_file(): - if link_kind == "apo": - pdb_id, chain_id = link_id.split("_") - try: - download_pdb_chain_cif_file(pdb_id, chain_id, structure) - except Exception as e: - raise ValueError(f"Unable to download {link_id}! {str(e)}") - elif link_kind == "pred": - uniprot_id = link_id.split("_")[0] - cif_file_path = download_alphafold_cif_file( - uniprot_id, self.linked_archive - ) - if cif_file_path is None: - raise ValueError(f"Unable to download {link_id}") - cif_file_path.rename(structure) - elif link_kind == "holo": - structure = Path(PlinderSystem(system_id=link_id).receptor_cif) - if structure is None or not structure.is_file(): - raise ValueError(f"structure={structure} does not exist!") - return structure.as_posix() + cif_file = read_mmcif_file(self.receptor_cif) + atoms = pdbx.get_structure( + cif_file, model=1, use_author_fields=False, include_bonds=True + ) + return atoms[filter_heavy(atoms)] @cached_property - def receptor_entity(self) -> "mol.EntityHandle": - """ - Return the receptor entity handle + def ligand_structures(self) -> dict[str, "struc.AtomArray"]: + """Return heavy-atom ligand structures as Biotite atom arrays.""" + from biotite.structure import filter_heavy + from biotite.structure.io.mol import SDFile - Returns - ------- - mol.EntityHandle - receptor entity handle - """ - try: - from ost import io - except ImportError: - raise ImportError("Please install openstructure to use this property") - return io.LoadMMCIF(self.receptor_cif) + structures = {} + for chain, ligand_sdf in self.ligand_sdfs.items(): + atoms = SDFile.read(ligand_sdf).record.get_structure() + structures[chain] = atoms[filter_heavy(atoms)] + return structures @cached_property - def ligand_views(self) -> dict[str, "mol.ResidueView"]: + def ligand_mols(self) -> dict[str, "Chem.Mol"]: """ - Return the ligand views - - Returns - ------- - dict[str, mol.ResidueView] + Return the ligand molecules as RDKit Mol objects. """ - try: - from ost import io - except ImportError: - raise ImportError("Please install openstructure to use this property") + # TODO(peppr): temporary local sanitize carrying boron/main-group + # over-valence fixes not yet in a released peppr. Revert to + # `from peppr import sanitize as peppr_sanitize` once upstream. + # See plinder.core.utils.sanitize. + from rdkit import Chem + + from plinder.core.utils.sanitize import sanitize as peppr_sanitize - ligand_views = {} + mols = {} for chain in self.ligand_sdfs: - ligand_views[chain] = io.LoadEntity( - self.ligand_sdfs[chain], format="sdf" - ).Select("ele != H") - return ligand_views + supplier = Chem.SDMolSupplier(self.ligand_sdfs[chain], sanitize=False) + mol = next(supplier, None) + if mol is not None: + peppr_sanitize(mol) + # ring info survives the removal here; a second sanitize is not + # free, it re-perceives stereo (drops centres on 1fbh ligands) + mol = Chem.RemoveAllHs(mol, sanitize=False) + mols[chain] = mol + return mols @property def num_ligands(self) -> int: @@ -381,29 +671,6 @@ def num_proteins(self) -> int: """ return len(self.system_id.split("__")[2].split("_")) - @property - def alternate_structures(self) -> dict[str, Structure]: - """ - load all alternate structures - """ - # TODO: do we want to keep this as assertion? - # better if then raise? - assert self.linked_structures is not None - - structures = {} - for id, kind in self.linked_structures[["id", "kind"]].values: - protein_path = self.get_linked_structure( - kind, - id, - ) - structures[id] = Structure( - id=id, - protein_path=Path(protein_path), - protein_sequence=self.sequences, - structure_type=kind, - ) - return structures - @property def holo_structure(self) -> Structure: """ @@ -417,21 +684,25 @@ def holo_structure(self) -> Structure: ligand_smiles=self.smiles, skip_3d_confgen=self.skip_3d_confgen, structure_type="holo", + complete_missing_atoms=self.complete_missing_atoms, ) @cached_property def smiles(self) -> dict[str, str] | None: - if self.system is None: - return None smiles_dict = {} - try_smiles = ["rdkit_canonical_smiles", "smiles", "resolved_smiles"] - for ligand in self.system["ligands"]: + try_smiles = [ + "ligand_smiles", + "ligand_resolved_smiles", + ] + for _, ligand in self.system.iterrows(): + ligand_key = f"{ligand['ligand_instance']}.{ligand['ligand_asym_id']}" found = False for s in try_smiles: - if s in ligand and ligand[s] is not None and len(ligand[s]): - smiles_dict[f"{ligand['instance']}.{ligand['asym_id']}"] = ligand[s] + value = ligand.get(s) + if value is not None and isinstance(value, str) and value: + smiles_dict[ligand_key] = value found = True break if not found: - smiles_dict[f"{ligand['instance']}.{ligand['asym_id']}"] = "" + smiles_dict[ligand_key] = "" return smiles_dict diff --git a/src/plinder/core/index/utils.py b/src/plinder/core/index/utils.py index 9985f10b5..f5a1aed02 100644 --- a/src/plinder/core/index/utils.py +++ b/src/plinder/core/index/utils.py @@ -3,209 +3,80 @@ from __future__ import annotations from argparse import ArgumentParser -from json import load -from pathlib import Path -from shutil import rmtree from textwrap import dedent from time import time -from typing import Any, Optional -from zipfile import ZipFile -import pandas as pd -from omegaconf import DictConfig - -from plinder.core.utils import cpl, unpack +from plinder.core.release import RELEASE_PATHS, RELEASE_TABLES +from plinder.core.utils import cpl from plinder.core.utils.config import get_config -from plinder.core.utils.dec import timeit from plinder.core.utils.log import setup_logger -from plinder.core.utils.unpack import get_zips_to_unpack LOG = setup_logger(__name__) -_PLINDEX = None -_MANIFEST = None - - -@timeit -def get_plindex() -> pd.DataFrame: - """ - Fetch the plindex and cache it - - Parameters - ---------- - cfg : DictConfig, default=None - the plinder-core config - - Returns - ------- - pd.DataFrame - the plindex - """ - from plinder.core.scores import query_index - - global _PLINDEX - - if _PLINDEX is not None: - return _PLINDEX - _PLINDEX = query_index(columns=["*"], splits=["*"]) - return _PLINDEX - - -def get_manifest() -> pd.DataFrame: - """ - Fetch the manifest and cache it - - Parameters - ---------- - cfg : DictConfig, default=None - the plinder-core config - plindex : pd.DataFrame, default=None - the plindex - - Returns - ------- - pd.DataFrame - the manifest - """ - from plinder.core.scores import query_index - - global _MANIFEST - - if _MANIFEST is not None: - return _MANIFEST - _MANIFEST = query_index(columns=["system_id", "entry_pdb_id"], splits=["*"]) - return _MANIFEST - - -def _prune_entry(entry: dict[str, Any]) -> dict[str, Any]: - """ - Prune the entry as in Entry.prune - - Parameters - ---------- - entry : dict[str, Any] - the entry - - Returns - ------- - dict[str, Any] - the pruned entry - """ - entry["systems"] = { - id_: s - for id_, s in entry["systems"].items() - if any(not l["is_ion"] and not l["is_artifact"] for l in s["ligands"]) - and len( - set( - chain - for ligand in s["ligands"] - for chain in sorted(ligand["interacting_residues"].keys()) - ) - ) - <= 5 - and len(s["ligands"]) <= 5 - } - return entry +_DOWNLOAD_GROUPS = ( + ( + "index tables", + tuple( + dict.fromkeys(str(table["artifact"]) for table in RELEASE_TABLES.values()) + ), + False, + ), + ( + "representative-cover tables", + ("ligand_sampling", "interface_sampling"), + False, + ), + ( + "complete similarity exports", + ( + "protein_similarity_scores", + "monomer_similarity_scores", + "ligand_similarity_scores", + "interface_similarity_scores", + "interface_half_similarity_scores", + ), + True, + ), + ("canonical ligand archives", ("ligand_archives",), True), + ("ligand similarities", ("ligand_scores",), True), + ("protein alignment CIGARs", ("alignment_cigars",), True), + ("custom-scoring search databases", ("search_databases",), True), +) -@timeit -def load_entries( - *, - cfg: Optional[DictConfig] = None, - two_char_codes: list[str] | None = None, - pdb_ids: list[str] | None = None, - prune: bool = True, -) -> dict[str, Any]: - """ - Load the entries from a list of pdb IDs or two character codes. - If no filters are provided, all entries are loaded. - - Parameters - ---------- - cfg : DictConfig - the plinder-core config - two_char_codes : list[str] | None, default=None - only consider particular two character codes - pdb_ids : list[str] | None, default=None - only consider particular pdb IDs - Returns - ------- - dict[str, Any] - the entries +def download_plinder_cmd(args: list[str] | None = None) -> None: """ - cfg = cfg or get_config() - entry_dir = Path(cfg.data.plinder_dir) / cfg.data.entries - entry_dir.mkdir(exist_ok=True, parents=True) - - zips = unpack.get_zips_to_unpack( - kind=cfg.data.entries, - cfg=cfg, - two_char_codes=two_char_codes, - pdb_ids=pdb_ids, - ) - reduced: dict[str, Any] = {} - LOG.info(f"loading entries from {len(zips)} zips") - for zip_path, pdb_ids in zips.items(): - with ZipFile(zip_path) as archive: - if len(pdb_ids): - names = [f"{pdb_id}.json" for pdb_id in pdb_ids] - else: - names = archive.namelist() - for name in names: - with archive.open(name) as obj: - pdb_id = name.replace(".json", "") - # TODO: port Entry to plinder.core for model validation - if prune: - reduced[pdb_id] = _prune_entry(load(obj)) - else: - reduced[pdb_id] = load(obj) - LOG.info(f"loaded {len(reduced)} entries") - return reduced - - -def _remove_old_linked_structures(data_dir: Path) -> None: - zips = (data_dir / "linked_structures").glob("*zip") - for zip in zips: - if zip.stem in ["apo", "pred"]: - continue - zip.unlink() - done = zip.parent / (zip.stem + "_done") - if done.is_file(): - done.unlink() - if (data_dir / "linked_structures" / "apo").is_dir(): - LOG.info("found old apo linked structures, removing") - rmtree(data_dir / "linked_structures" / "apo") - if (data_dir / "linked_structures" / "pred").is_dir(): - LOG.info("found old pred linked structures, removing") - rmtree(data_dir / "linked_structures" / "pred") + Download published PLINDER release artifacts for the current configuration. + Source PDB mmCIFs are not included. They are fetched and cached per PDB + entry when reconstruction needs them. -def download_plinder_cmd(args: list[str] | None = None) -> None: - """ - Download the full plinder dataset for the current configuration. Note that even though this is wrapped in a progress bar, the estimated completion time can vary wildly as it iterates over larger files vs. smaller ones. """ t0 = time() parser = ArgumentParser(usage=download_plinder_cmd.__doc__) - parser.add_argument("--release", default=None, help="plinder release") - parser.add_argument("--iteration", default=None, help="plinder iteration") + parser.add_argument( + "--release", + default=None, + help="ingest month for the PLINDER release (YYYY-MM)", + ) + parser.add_argument( + "--release-number", + default=None, + help="numbered release within the ingest month", + ) parser.add_argument("-y", "--yes", action="store_true", help="skip confirmation") - ns, args = parser.parse_known_args(args=args) + ns = parser.parse_args(args=args) autodo = ns.yes - if len(args): - LOG.warning(f"ignoring arguments {args}") - kwargs = None + release_config = {} if ns.release is not None: - kwargs = dict(data=dict(plinder_release=ns.release)) - if ns.iteration is not None: - if kwargs is None: - kwargs = dict(data=dict(plinder_iteration=ns.iteration)) - else: - kwargs["data"]["plinder_iteration"] = ns.iteration - cfg = get_config(config=kwargs) + release_config["plinder_release"] = ns.release + if ns.release_number is not None: + release_config["plinder_release_number"] = ns.release_number + cfg = get_config(config={"data": release_config} if release_config else None) LOG.info( dedent( f""" @@ -217,94 +88,44 @@ def download_plinder_cmd(args: list[str] | None = None) -> None: """ ) ) - LOG.debug("cleaning up old linked structures") - _remove_old_linked_structures(Path(cfg.data.plinder_dir)) - for attr in cfg.data: - if ( - attr.startswith("plinder_") - or attr.endswith("_file") - or attr in ["ingest", "validation", "force_update"] - ): + for label, artifact_names, large_download in _DOWNLOAD_GROUPS: + do_download = autodo or not large_download + if large_download and not autodo: + answer = input(f"Download {label}? [Y/n] ").strip().lower() + do_download = answer in {"", "y", "yes"} + if not do_download: + LOG.info(f"skipping {label}; its files are fetched when requested") continue - path = None - if attr == "scores": - do = ( - input("Download the full scores dataset? [Y/n] ").lower() - in ["", "y", "yes"] - if not autodo - else True - ) - if do: - for subdb in ["apo", "pred", "holo"]: - msg = f"Syncing {getattr(cfg.data, attr)}/search_db={subdb}" - if subdb == "holo": - msg += ", this may take a while!" - LOG.info(msg) - if subdb == "holo": - LOG.info( - "Note that the tqdm progress bar for holo is not very useful, please be patient!" - ) - cpl.get_plinder_path( - rel=f"{getattr(cfg.data, attr)}/search_db={subdb}", - force_progress=True, - ) - else: - LOG.info( - "skipping scores download, plinder.core.scores will download it lazily on request!" - ) - else: - msg = f"Syncing {getattr(cfg.data, attr)}" - do = True - if attr in ["linked_structures", "systems"]: - if not autodo: - do = input(f"Download the {attr} dataset? [Y/n] ").lower() in [ - "", - "y", - "yes", - ] - else: - do = True - msg += ", this may take a while!" - if do: - LOG.info(msg) - path = cpl.get_plinder_path( - rel=getattr(cfg.data, attr), - force_progress=True, + LOG.info(f"syncing {label}") + for artifact_name in artifact_names: + artifact_path = RELEASE_PATHS[artifact_name] + if "{" in artifact_path: + raise RuntimeError( + f"bulk download cannot resolve parameterized artifact " + f"{artifact_name}" ) - else: - LOG.info( - f"skipping {attr} download, plinder.core.PlinderSystem will download lazily as needed on request!" - ) - if path is not None and attr in ["linked_structures", "systems"]: - LOG.info( - f"extracting {getattr(cfg.data, attr)} archives, you may want to stretch your legs." + cpl.get_plinder_path( + rel=artifact_path, + force_progress=large_download, ) - codes: list[str] | None = [p.stem for p in path.glob("*zip")] - if attr == "linked_structures": - codes = None - get_zips_to_unpack(kind=attr, two_char_codes=codes) t1 = time() total = t1 - t0 timing = f"{total:.2f}s" - if total > 60: - timing = f"{total / 60:.2f}m" - elif total > 3600: + if total > 3600: timing = f"{total / 3600:.2f}h" + elif total > 60: + timing = f"{total / 60:.2f}m" LOG.info( dedent( f""" Sync complete in {timing}! - If you downloaded all of the data, you can run: - - export PLINDER_OFFLINE=true - - This will avoid checking that files are still in sync when using plinder.core. - If you didn't download all of the data, plinder.core will download it lazily when - it's needed. By default, plinder.core will check that files are still in sync - in case any of the files for an existing release need to be patched. + If you skipped large groups, plinder.core fetches their files when + requested unless offline mode is enabled. Use + plinder.core.download_pdb_mmcifs(...) if offline system reconstruction + is needed. """ ) ) diff --git a/src/plinder/core/loader/dataset.py b/src/plinder/core/loader/dataset.py index 7e1bfc129..596676949 100644 --- a/src/plinder/core/loader/dataset.py +++ b/src/plinder/core/loader/dataset.py @@ -4,33 +4,29 @@ from typing import Any, Callable -import pandas as pd import torch from torch.utils.data import DataLoader, Dataset +from plinder.core.index.query import Filters, query_table from plinder.core.index.system import PlinderSystem from plinder.core.loader.featurizer import structure_featurizer from plinder.core.loader.utils import collate_batch -from plinder.core.scores import query_index -from plinder.core.scores.query import FILTERS from plinder.core.structure.structure import Structure from plinder.core.utils.log import setup_logger LOG = setup_logger(__name__) -class PlinderDataset(Dataset): # type: ignore +class PlinderDataset(Dataset[dict[str, Any]]): """ Creates a dataset from plinder systems Parameters ---------- - split : str - the split to sample from - filters: FILTERS, default=None + filters: Filters, default=None Index filter to select specific system ids - use_alternate_structures: bool, default=True - Whether to load alternate structures + system_factory: Callable[[str], PlinderSystem] | None, default=None + Optional function that creates a system from its system ID featurizer: Callable[ [Structure, int], dict[str, torch.Tensor] ] = structure_featurizer, @@ -39,31 +35,32 @@ class PlinderDataset(Dataset): # type: ignore def __init__( self, - split: str, - filters: FILTERS = None, - use_alternate_structures: bool = True, + filters: Filters = None, featurizer: Callable[ [Structure], torch.Tensor | dict[str, torch.Tensor] ] = structure_featurizer, - **kwargs: Any, + system_factory: Callable[[str], PlinderSystem] | None = None, ): - index = query_index(splits=[split], filters=filters) + index = query_table("annotation", columns=["system_id"], filters=filters) LOG.info(f"Loading {index.system_id.nunique()} systems") - self._system_ids = list(set(index["system_id"])) + self._system_ids = index["system_id"].drop_duplicates().tolist() self._num_examples = len(self._system_ids) self._featurizer = featurizer - self._use_alternate_structures = use_alternate_structures + self._system_factory = system_factory def __len__(self) -> int: return self._num_examples - def __getitem__( - self, index: int - ) -> dict[str, int | str | pd.DataFrame | dict[str, str | pd.DataFrame]]: + def __getitem__(self, index: int) -> dict[str, Any]: if not 0 <= index < self._num_examples: raise IndexError(index) - s = PlinderSystem(system_id=self._system_ids[index]) + system_id = self._system_ids[index] + s = ( + PlinderSystem(system_id=system_id) + if self._system_factory is None + else self._system_factory(system_id) + ) holo_structure = s.holo_structure features_and_coords = None @@ -73,9 +70,6 @@ def __getitem__( item: dict[str, Any] = { "system_id": holo_structure.id, "holo_structure": holo_structure, - "alternate_structures": s.alternate_structures - if self._use_alternate_structures - else {}, "features_and_coords": features_and_coords, "path": s.system_cif, } @@ -90,7 +84,7 @@ def get_torch_loader( num_workers: int = 1, collate_fn: Callable[[list[dict[str, Any]]], dict[str, Any]] = collate_batch, **kwargs: Any, -) -> DataLoader[PlinderDataset]: +) -> DataLoader[dict[str, Any]]: return DataLoader( dataset, batch_size=batch_size, diff --git a/src/plinder/core/loader/featurizer.py b/src/plinder/core/loader/featurizer.py index aedb337c8..7945f7fe9 100644 --- a/src/plinder/core/loader/featurizer.py +++ b/src/plinder/core/loader/featurizer.py @@ -1,4 +1,4 @@ -from typing import Any +from typing import Any, cast import torch @@ -8,7 +8,7 @@ _stack_atom_array_features, _stack_ligand_feat, ) -from plinder.core.structure.diffdock_utils import lig_atom_featurizer +from plinder.core.structure.smallmols_utils import ligand_atom_features from plinder.core.structure.structure import Structure from plinder.core.utils import constants as pc @@ -36,7 +36,10 @@ def structure_featurizer(structure: Structure, pad_value: int = -100) -> dict[st # Featurize and sort in input structure order input_sequence_full_atom_feat_stack = _one_hot_encode_stack( - [input_sequence_full_atom_feat[ch] for ch in protein_chain_order], + # _one_hot_encode_stack accepts per-chain element-name lists at runtime; + # its stack param is annotated narrower (list[NDArray]); cast keeps both + # the full-dep and the minimal-dep CI type env happy. + cast(Any, [input_sequence_full_atom_feat[ch] for ch in protein_chain_order]), pc.ELE2NUM, "other", ) @@ -51,11 +54,10 @@ def structure_featurizer(structure: Structure, pad_value: int = -100) -> dict[st protein_structure_residue_type_arr, pc.AA_TO_INDEX, "UNK" ) ] - # TODO: Fix issues with ligands conformer generation - # Featurize and stack ligand chains - # VO: try passing the 2D - does not need a conformer! + # Ligand atom features come from the 2D SMILES templates: they only use + # graph properties, so no conformer is needed. input_conformer_ligand_feat = { - ch: lig_atom_featurizer(ligand_mol) + ch: ligand_atom_features(ligand_mol) for ch, ligand_mol in input_ligand_templates.items() } # Stack in ligand_chain_order order @@ -76,10 +78,11 @@ def structure_featurizer(structure: Structure, pad_value: int = -100) -> dict[st coord for coord in _stack_ligand_feat(resolved_ligand_mols_coords, ligand_chain_order) ] - features = { + features: dict[str, Any] = { "sequence_atom_mask_feature": sequence_atom_mask_stacked, "input_sequence_residue_mask_feature": input_sequence_residue_mask_stacked, "protein_coordinates": protein_coordinates_stacked, + "protein_atom_unresolved_mask": structure.protein_unresolved_atom_mask, "protein_calpha_coordinates": protein_calpha_coordinates_stacked, "input_sequence_full_atom_feature": input_sequence_full_atom_feat_stack, "protein_structure_residue_feature": protein_structure_residue_type_stack, diff --git a/src/plinder/core/loader/utils.py b/src/plinder/core/loader/utils.py index 10dbd9311..d19794ef2 100644 --- a/src/plinder/core/loader/utils.py +++ b/src/plinder/core/loader/utils.py @@ -1,7 +1,6 @@ from __future__ import annotations -from pathlib import Path -from typing import Sequence +from typing import Any, Sequence import torch from torch import Tensor @@ -90,9 +89,9 @@ def pad_and_stack( output: (2, 7, 7, 3) """ - assert ( - len({t.ndim for t in tensors}) == 1 - ), "All `tensors` must have the same number of dimensions." + assert len({t.ndim for t in tensors}) == 1, ( + "All `tensors` must have the same number of dimensions." + ) # Pad all dims if none are specified if dims_to_pad is None: @@ -113,98 +112,49 @@ def collate_complex( batch_features: list[dict[str, Tensor]], pad_value: int = PAD_VALUE, ) -> dict[str, Tensor]: - collated_and_padded_properties = {} - batch_size = len(batch_features) - - feature_names = batch_features[0].keys() - for feat_name in feature_names: - collated_properties = [] - for idx in range(batch_size): - feat = batch_features[idx][feat_name] - collated_properties.append(feat) - collated_and_padded_properties[feat_name] = pad_and_stack( - collated_properties, dim=0, value=pad_value + return { + name: pad_and_stack( + [features[name] for features in batch_features], dim=0, value=pad_value ) - return collated_and_padded_properties - - -def collate_batch( - batch: list[ - dict[ - str, - list[str] - | list[Structure] - | list[dict[str, dict[str, Structure]]] - | list[Path] - | list[dict[str, Tensor]], - ] - ], -) -> dict[ - str, - list[str] - | list[Structure] - | list[dict[str, dict[str, Structure]]] - | list[Path] - | list[dict[str, Tensor]], -]: + for name in batch_features[0] + } + + +def collate_batch(batch: list[dict[str, Any]]) -> dict[str, Any]: """Collate a batch of PlinderDataset items into a merged mini-batch of Tensors. Used as the default collate_fn for the torch DataLoader consuming PlinderDataset. - Parameters: - batch list[ - dict[ - str, - list[str] - | list[Structure] - | list[dict[str, dict[str, Structure]]] - | list[Path] - | list[dict[str, Tensor]], - ] - ]: A list of dictionaries - containing the data for each item in the batch. + Parameters + ---------- + batch : list[dict[str, Any]] + Dataset items to combine. - Returns: - dict[ - str, - list[str] - | list[Structure] - | list[dict[str, dict[str, Structure]]] - | list[Path] - | list[dict[str, Tensor]] - A dictionary containing the merged items in the batch. + Returns + ------- + dict[str, Any] + The combined batch. """ system_ids: list[str] = [] holo_structures: list[Structure] = [] - alternate_structures: list[dict[str, dict[str, Structure]]] = [] feature_and_coords: list[dict[str, Tensor]] = [] - paths: list[Path] = [] + paths: list[str] = [] for x in batch: assert isinstance(x["system_id"], str) assert isinstance(x["holo_structure"], Structure) - assert isinstance(x["alternate_structures"], dict) assert isinstance(x["features_and_coords"], dict) assert isinstance(x["path"], str) system_ids.append(x["system_id"]) holo_structures.append(x["holo_structure"]) - alternate_structures.append(x["alternate_structures"]) feature_and_coords.append(x["features_and_coords"]) paths.append(x["path"]) - collated_batch: dict[ - str, - list[str] - | list[Structure] - | list[dict[str, dict[str, Structure]]] - | list[Path] - | list[dict[str, Tensor]], - ] = { + collated_batch: dict[str, Any] = { "system_ids": system_ids, "holo_structures": holo_structures, - "alternate_structures": alternate_structures, "paths": paths, - "features_and_coords": collate_complex(feature_and_coords), # type: ignore + "features_and_coords": collate_complex(feature_and_coords), } return collated_batch diff --git a/src/plinder/core/release.py b/src/plinder/core/release.py new file mode 100644 index 000000000..648385cf1 --- /dev/null +++ b/src/plinder/core/release.py @@ -0,0 +1,279 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Paths and table keys for a published PLINDER release.""" + +from __future__ import annotations + +from dataclasses import dataclass +from pathlib import Path +from typing import Any + +from plinder.core.utils import cpl +from plinder.core.utils.config import get_config + + +def _require_file(path: Path, *, description: str) -> Path: + if path.is_file(): + return path + mode = "offline cache" if cpl.is_offline() else "release cache" + raise FileNotFoundError(f"missing {description} in {mode}: {path}") + + +def _release_file( + name: str, + *, + data_dir: Path | None, + description: str, + **parameters: str, +) -> Path: + """Resolve a scoring file, preserving context in missing-file errors.""" + release = PlinderRelease(data_dir) + if data_dir is not None: + return _require_file(release.path(name, **parameters), description=description) + try: + return release.fetch(name, **parameters) + except FileNotFoundError as exc: + mode = "offline cache" if cpl.is_offline() else "release cache" + raise FileNotFoundError( + f"missing {description} in {mode}: {release.path(name, **parameters)}" + ) from exc + + +RELEASE_PATHS = { + "annotation_table": "index/annotation_table.parquet", + "system_validation": "index/system_validation.parquet", + "entry_chains": "index/entry_chains.parquet", + "entry_biounit_chains": "index/entry_biounit_chains.parquet", + "entry_metadata": "index/entry_metadata.parquet", + "entry_sources": "index/entry_sources.parquet", + "linked_apo_structures": "index/linked_apo_structures.parquet", + "interface_apo_structures": "index/interface_apo_structures.parquet", + "interface_annotations": "index/interface_annotation_table.parquet", + "alignment_chain_lookup": "index/alignment_chain_lookup.parquet", + "ligand_pocket_membership": "index/ligand_pocket_membership.parquet", + "ligand_pocket_residues": "index/ligand_pocket_residues.parquet", + "ligand_pocket_representatives": ("index/ligand_pocket_representatives.parquet"), + "ligand_clusters": "index/ligand_clusters.parquet", + "ligand_affinity": "index/ligand_affinity.parquet", + "bindingdb_measurements": "index/bindingdb_measurements.parquet", + "ligand_mmp_pairs": "index/ligand_mmp_pairs.parquet", + "interface_half_representatives": ("index/interface_half_representatives.parquet"), + "interface_membership": "index/interface_membership.parquet", + "interface_representatives": "index/interface_representatives.parquet", + "interface_clusters": "index/interface_clusters.parquet", + "protein_sequence_clusters": "protein_clusters/sequence.parquet", + "protein_structure_clusters": "protein_clusters/structure.parquet", + "alignment_cigars": "alignment_cigars", + "alignment_cigar_shard": ( + "alignment_cigars/search_db={search_db}/alignment_type={alignment_type}/" + "shard={shard}.parquet" + ), + "ligand_archives": "ligand_archives", + "ligand_archive": "ligand_archives/{shard}.parquet", + "ligand_scores": "ligand_scores", + "ligand_sampling": "ligand_sampling", + "interface_sampling": "interface_sampling", + "search_databases": "search_databases", + "search_database": "search_databases/holo_{backend}", + "search_database_overlay": "search_databases/weekly_delta/holo_{backend}", + "monomer_search_database": "search_databases/monomer_{backend}", + "monomer_search_database_overlay": ( + "search_databases/weekly_delta/monomer_{backend}" + ), + "search_database_shadowed_entries": "search_databases/shadowed_entries.parquet", + "protein_similarity_scores": "exports/protein_similarity_scores", + "protein_similarity_score_shard": ( + "exports/protein_similarity_scores/alignment_type={alignment_type}/" + "shard={shard}.parquet" + ), + "monomer_similarity_scores": "exports/monomer_similarity_scores", + "ligand_similarity_scores": "exports/ligand_similarity_scores.parquet", + "interface_similarity_scores": "exports/interface_similarity_scores.parquet", + "interface_half_similarity_scores": ( + "exports/interface_half_similarity_scores.parquet" + ), +} + + +RELEASE_TABLES: dict[str, dict[str, Any]] = { + "annotation": { + "artifact": "annotation_table", + "row_description": "ligand", + "primary_key": ("ligand_id",), + }, + "system_validation": { + "artifact": "system_validation", + "row_description": "ligand-binding system validation summary", + "primary_key": ("system_id",), + }, + "entry_chains": { + "artifact": "entry_chains", + "row_description": "polymer chain in a PDB entry", + "primary_key": ("entry_pdb_id", "chain_asym_id"), + }, + "entry_biounit_chains": { + "artifact": "entry_biounit_chains", + "row_description": "chain instance in a biological assembly", + "primary_key": ("entry_pdb_id", "biounit_id", "chain_instance"), + }, + "entry_metadata": { + "artifact": "entry_metadata", + "row_description": "PDB entry", + "primary_key": ("entry_pdb_id",), + }, + "entry_sources": { + "artifact": "entry_sources", + "row_description": "PDB entry", + "primary_key": ("entry_pdb_id",), + }, + "linked_apo_structures": { + "artifact": "linked_apo_structures", + "row_description": "ranked apo chain linked to a holo ligand", + "primary_key": ("reference_system_id", "rank"), + }, + "interface_apo_structures": { + "artifact": "interface_apo_structures", + "row_description": "ranked apo chain linked to one protein-interface side", + "primary_key": ("reference_system_id", "reference_side", "rank"), + }, + "interface_annotations": { + "artifact": "interface_annotations", + "row_description": "protein-chain interface in a biological assembly", + "primary_key": ("system_id",), + }, + "alignment_chain_lookup": { + "artifact": "alignment_chain_lookup", + "row_description": "protein chain in the release search databases", + "primary_key": ("entry_pdb_id", "chain_asym_id"), + }, + "ligand_pocket_membership": { + "artifact": "ligand_pocket_membership", + "row_description": "ligand directed-set-cover assignment", + "primary_key": ("ligand_id",), + }, + "ligand_pocket_residues": { + "artifact": "ligand_pocket_residues", + "row_description": "receptor residue neighboring a proper ligand", + "primary_key": ( + "ligand_id", + "chain_instance", + "residue_label_seq_id", + ), + }, + "ligand_pocket_representatives": { + "artifact": "ligand_pocket_representatives", + "row_description": "ligand-pocket representative", + "primary_key": ("representative_ligand_id",), + }, + "ligand_clusters": { + "artifact": "ligand_clusters", + "row_description": "ligand cluster assignments", + "primary_key": ("ligand_id",), + }, + "ligand_affinity": { + "artifact": "ligand_affinity", + "row_description": "ligand with sequence-checked BindingDB affinity", + "primary_key": ("ligand_id",), + }, + "bindingdb_measurements": { + "artifact": "bindingdb_measurements", + "row_description": "BindingDB Ki or Kd measurement with a PDB ligand cross-reference", + "primary_key": ("source_row", "pdb_id", "ligand_het_id", "endpoint"), + }, + "ligand_mmp_pairs": { + "artifact": "ligand_mmp_pairs", + "row_description": "matched molecular pair and shared core", + "primary_key": ( + "ligand_smiles_id_1", + "ligand_smiles_id_2", + "transformation", + "shared_core_smiles", + ), + }, + "interface_half_representatives": { + "artifact": "interface_half_representatives", + "row_description": "representative half-interface", + "primary_key": ("half_interface_id",), + }, + "interface_membership": { + "artifact": "interface_membership", + "row_description": "protein-interface representative assignment", + "primary_key": ("system_id",), + }, + "interface_representatives": { + "artifact": "interface_representatives", + "row_description": "protein-interface representative", + "primary_key": ("representative_system_id",), + }, + "interface_clusters": { + "artifact": "interface_clusters", + "row_description": "protein-interface cluster assignments", + "primary_key": ("system_id",), + }, + "protein_sequence_clusters": { + "artifact": "protein_sequence_clusters", + "row_description": "protein-chain sequence cluster assignment from MMseqs", + "primary_key": ("entry_pdb_id", "chain_asym_id"), + }, + "protein_structure_clusters": { + "artifact": "protein_structure_clusters", + "row_description": "protein-chain structure cluster assignment from Foldseek", + "primary_key": ("entry_pdb_id", "chain_asym_id"), + }, +} + + +@dataclass(frozen=True) +class PlinderRelease: + """Resolve named paths within a local or configured PLINDER release.""" + + data_dir: Path | None = None + + def _relative_path(self, name: str, **parameters: str) -> Path: + try: + template = RELEASE_PATHS[name] + except KeyError as exc: + choices = ", ".join(sorted(RELEASE_PATHS)) + raise KeyError( + f"unknown release artifact {name!r}; choose from: {choices}" + ) from exc + + for parameter, value in parameters.items(): + value = str(value) + if not value or value in {".", ".."} or Path(value).name != value: + raise ValueError( + f"artifact parameter {parameter!r} must be one path component" + ) + try: + return Path(template.format(**parameters)) + except KeyError as exc: + raise ValueError(f"missing artifact parameter {exc.args[0]!r}") from exc + + def path(self, name: str, **parameters: str) -> Path: + """Return the expected local path without fetching it.""" + root = self.data_dir or Path(get_config().data.plinder_dir) + return Path(root) / self._relative_path(name, **parameters) + + def fetch(self, name: str, **parameters: str) -> Path: + """Fetch a configured artifact or check an explicit local release.""" + relative = self._relative_path(name, **parameters) + path = ( + Path(self.data_dir) / relative + if self.data_dir is not None + else cpl.get_plinder_path(rel=relative.as_posix()) + ) + if not path.exists(): + raise FileNotFoundError( + f"PLINDER release artifact {name!r} is unavailable at {path}" + ) + return path + + def table(self, name: str) -> dict[str, Any]: + """Return the path name, row description, and key for a release table.""" + try: + return RELEASE_TABLES[name] + except KeyError as exc: + choices = ", ".join(sorted(RELEASE_TABLES)) + raise KeyError( + f"unknown release table {name!r}; choose from: {choices}" + ) from exc diff --git a/src/plinder/core/scores/__init__.py b/src/plinder/core/scores/__init__.py index 536188103..f1cef98a8 100644 --- a/src/plinder/core/scores/__init__.py +++ b/src/plinder/core/scores/__init__.py @@ -8,24 +8,48 @@ the same pyarrow query filters used in pd.read_parquet into raw SQL for duckdb to execute. """ -from .clusters import query_clusters -from .index import query_index -from .ligand import cross_similarity as cross_ligand_similarity -from .ligand import query_ligand_similarity -from .links import query_links -from .protein import ( - cross_similarity as cross_protein_similarity, + +from .alignment import expand_alignment_cigar, map_chain_alignment +from .custom import ( + CustomProteinSearchConfig, + CustomScoringResult, + CustomSequenceScoringResult, + resolve_custom_scoring_assets, + score_custom_cif_files, + score_custom_sequence_file, +) +from .interface import query_half_interface_similarity, query_interface_similarity +from .ligand import ( + cross_ligand_chemical_similarity, + query_ligand_chemical_similarity, + query_ligand_similarity, ) -from .protein import ( - query_protein_similarity, +from .protein import query_chain_overlap, query_protein_similarity +from .reconstruct import ( + prefetch_similarity_alignments, + reconstruct_interface_similarity_scores, + reconstruct_similarity_scores, ) +from .search import search __all__ = [ + "search", + "expand_alignment_cigar", + "map_chain_alignment", "query_ligand_similarity", - "cross_ligand_similarity", + "query_ligand_chemical_similarity", + "cross_ligand_chemical_similarity", + "query_interface_similarity", + "query_half_interface_similarity", + "query_chain_overlap", "query_protein_similarity", - "cross_protein_similarity", - "query_clusters", - "query_links", - "query_index", + "CustomProteinSearchConfig", + "CustomScoringResult", + "CustomSequenceScoringResult", + "resolve_custom_scoring_assets", + "score_custom_cif_files", + "score_custom_sequence_file", + "prefetch_similarity_alignments", + "reconstruct_interface_similarity_scores", + "reconstruct_similarity_scores", ] diff --git a/src/plinder/core/scores/alignment.py b/src/plinder/core/scores/alignment.py new file mode 100644 index 000000000..4645a9212 --- /dev/null +++ b/src/plinder/core/scores/alignment.py @@ -0,0 +1,141 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Load full chain alignments from optional CIGAR shards.""" + +from __future__ import annotations + +import re +from typing import Literal + +import pandas as pd + +from plinder.core.release import PlinderRelease +from plinder.core.utils.dec import timeit + +POSITION_COLUMNS = [ + "alignment_index", + "alignment_column", + "operation", + "query_seqres_position", + "target_seqres_position", + "query_coordinate_index", + "target_coordinate_index", +] +_CIGAR_RUN = re.compile(r"([1-9][0-9]*)([MID=X])") + + +def expand_alignment_cigar( + cigar: str, + *, + query_start: int, + target_start: int, + source: Literal["foldseek", "mmseqs"], + include_gaps: bool = True, + alignment_index: int = 0, +) -> pd.DataFrame: + """Expand one CIGAR into backend-native residue positions. + + MMseqs positions are one-based SEQRES positions. Foldseek positions are + zero-based indices over resolved coordinate residues. + """ + if source not in {"foldseek", "mmseqs"}: + raise ValueError("source must be 'foldseek' or 'mmseqs'") + if query_start < 1 or target_start < 1: + raise ValueError("query_start and target_start must be positive") + runs = _CIGAR_RUN.findall(cigar) + if ( + not runs + or "".join(f"{length}{operation}" for length, operation in runs) != cigar + ): + raise ValueError(f"invalid alignment CIGAR: {cigar!r}") + + query_position = query_start + target_position = target_start + records: list[dict[str, object]] = [] + alignment_column = 0 + for length_text, operation in runs: + query_consumed = operation in {"M", "I", "=", "X"} + target_consumed = operation in {"M", "D", "=", "X"} + for _ in range(int(length_text)): + query_value = query_position if query_consumed else None + target_value = target_position if target_consumed else None + if include_gaps or (query_value is not None and target_value is not None): + records.append( + { + "alignment_index": alignment_index, + "alignment_column": alignment_column, + "operation": operation, + "query_seqres_position": ( + query_value if source == "mmseqs" else None + ), + "target_seqres_position": ( + target_value if source == "mmseqs" else None + ), + "query_coordinate_index": ( + query_value - 1 + if source == "foldseek" and query_value is not None + else None + ), + "target_coordinate_index": ( + target_value - 1 + if source == "foldseek" and target_value is not None + else None + ), + } + ) + query_position += int(query_consumed) + target_position += int(target_consumed) + alignment_column += 1 + result = pd.DataFrame.from_records(records, columns=POSITION_COLUMNS) + for column in POSITION_COLUMNS[3:]: + result[column] = result[column].astype("Int64") + return result + + +@timeit +def map_chain_alignment( + query_entry: str, + query_chain: str, + target_entry: str, + target_chain: str, + *, + source: Literal["foldseek", "mmseqs"], + search_db: str = "holo", + include_gaps: bool = True, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Load and expand full alignments for a pair of label-asym chains.""" + selected_release = release or PlinderRelease() + shard = selected_release.fetch( + "alignment_cigar_shard", + search_db=search_db, + alignment_type=source, + shard=query_entry[-3:-1], + ) + alignments = pd.read_parquet( + shard, + columns=["query_start", "target_start", "cigar"], + filters=[ + ("query_entry", "==", query_entry), + ("query_chain_mapped", "==", query_chain), + ("target_entry", "==", target_entry), + ("target_chain_mapped", "==", target_chain), + ], + ) + frames = [ + expand_alignment_cigar( + str(row.cigar), + query_start=int(row.query_start), + target_start=int(row.target_start), + source=source, + include_gaps=include_gaps, + alignment_index=index, + ) + for index, row in enumerate(alignments.itertuples(index=False)) + ] + if not frames: + return pd.DataFrame(columns=POSITION_COLUMNS) + return pd.concat(frames, ignore_index=True) + + +__all__ = ["expand_alignment_cigar", "map_chain_alignment"] diff --git a/src/plinder/core/scores/clusters.py b/src/plinder/core/scores/clusters.py deleted file mode 100644 index 01f1ea3a5..000000000 --- a/src/plinder/core/scores/clusters.py +++ /dev/null @@ -1,53 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import pandas as pd -from duckdb import sql - -from plinder.core.scores.query import FILTERS, make_query -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config -from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger -from plinder.core.utils.schemas import CLUSTER_SCHEMA - -LOG = setup_logger(__name__) - - -@timeit -def query_clusters( - *, - columns: list[str] | None = None, - filters: FILTERS = None, -) -> pd.DataFrame | None: - """ - Query the cluster database. - - Parameters - ---------- - columns : list[str], default=None - the columns to return - filters : list[tuple[str, str, str]] - the filters to apply - - Returns - ------- - df : pd.DataFrame | None - the cluster results - """ - - cfg = get_config() - dataset = cpl.get_plinder_path(rel=cfg.data.clusters) - query = make_query( - schema=CLUSTER_SCHEMA, - dataset=dataset, - filters=filters, - columns=columns, - nested=True, - allow_no_filters=True, - ) - if query is None: - LOG.warning("try minimally passing filters=[('metric', '==', 'pli_qcov')]") - return None - return sql(query).to_df() diff --git a/src/plinder/core/scores/custom.py b/src/plinder/core/scores/custom.py new file mode 100644 index 000000000..7492e8eea --- /dev/null +++ b/src/plinder/core/scores/custom.py @@ -0,0 +1,3270 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Annotate and score custom mmCIF structures against PLINDER.""" + +from __future__ import annotations + +import logging +import re +import shutil +import subprocess +from bisect import bisect_left +from collections import Counter +from collections.abc import Iterable as IterableABC +from collections.abc import Iterator +from dataclasses import dataclass, field, replace +from gzip import open as gzip_open +from pathlib import Path +from threading import Lock +from typing import Any, Iterable, Literal, Mapping + +import numpy as np +import pandas as pd + +from plinder.core.release import PlinderRelease, _release_file, _require_file +from plinder.core.scores.mapping import ( + pack_residue_identities, + unpack_residue_identities, +) + +LOG = logging.getLogger(__name__) +CIF_SEARCH_BACKENDS = ("foldseek", "mmseqs") +SEQUENCE_SEARCH_BACKENDS = ("mmseqs",) +SEARCH_BACKENDS = CIF_SEARCH_BACKENDS + + +@dataclass(frozen=True) +class SearchDatabaseBundle: + """Portable exact-clustered target database for one search backend.""" + + backend: str + root: Path + search_target: Path + conversion_target: Path + cluster_alignments: Path | None + manifest: Mapping[str, object] + + +@dataclass(frozen=True) +class CustomScoringAssets: + """Release files required by custom-structure scoring.""" + + annotation_table: Path + entry_chains: Path + interface_annotations: Path + alignment_chain_lookup: Path + search_databases: Mapping[str, SearchDatabaseBundle] + ligand_archives: Mapping[str, Path] + monomer_search_databases: Mapping[str, SearchDatabaseBundle] = field( + default_factory=dict + ) + overlay_search_databases: Mapping[str, SearchDatabaseBundle] = field( + default_factory=dict + ) + overlay_monomer_search_databases: Mapping[str, SearchDatabaseBundle] = field( + default_factory=dict + ) + shadowed_entries: frozenset[str] = frozenset() + + +@dataclass(frozen=True) +class CustomQueryInputs: + """Written per-chain coordinates, sequences, and stable metadata.""" + + root: Path + chain_cif_dir: Path + sequence_fasta: Path + chain_manifest: Path + + +@dataclass(frozen=True) +class CustomQueryDatabases: + """Foldseek/MMseqs query DBs and their backend identifier mapping.""" + + root: Path + inputs: CustomQueryInputs + databases: Mapping[str, Path] + identifier_map: Path + + +@dataclass(frozen=True) +class CustomProteinSearchConfig: + """Custom search filters, with optional E-value overrides per backend. + + ``evalue`` sets all backends to the same threshold (default 0.01). + ``foldseek_evalue``, ``mmseqs_evalue`` and ``steam_evalue`` take precedence + for their respective backends when supplied. + """ + + evalue: float = 0.01 + foldseek_evalue: float | None = None + mmseqs_evalue: float | None = None + steam_evalue: float | None = None + sensitivity: float = 11.0 + max_seqs: int = 10_000 + coverage: float = 0.0 + min_seq_id: float = 0.0 + + def __post_init__(self) -> None: + for value in ( + self.evalue, + self.foldseek_evalue, + self.mmseqs_evalue, + self.steam_evalue, + ): + if value is not None and not value >= 0: + raise ValueError("E-values must be nonnegative") + if self.max_seqs < 1: + raise ValueError("max_seqs must be positive") + if not 0 <= self.coverage <= 1: + raise ValueError("coverage must be in [0, 1]") + if not 0 <= self.min_seq_id <= 1: + raise ValueError("min_seq_id must be in [0, 1]") + + def evalue_for(self, backend: str) -> float: + """Use the backend override, or the shared E-value (default 0.01).""" + overrides = { + "foldseek": self.foldseek_evalue, + "mmseqs": self.mmseqs_evalue, + "steam": self.steam_evalue, + } + value = overrides[backend] + return self.evalue if value is None else value + + +@dataclass(frozen=True) +class CustomStructureAnnotations: + """Custom ligand/interface annotations and their generated ligand SDFs.""" + + root: Path + ligand_sdf_root: Path + annotation_table: Path + entry_chains: Path + interface_annotations: Path + entries_by_structure: Mapping[str, Any] + + +@dataclass(frozen=True) +class CustomScoringResult: + """Files produced by the complete custom-CIF scoring workflow.""" + + annotations: CustomStructureAnnotations + query_inputs: CustomQueryInputs + query_databases: CustomQueryDatabases + protein_hits: Mapping[str, Path] + chain_similarity_scores: Path + score_alignments: Mapping[str, Path] + protein_score_alignments: Mapping[str, Path] + protein_scores: Path + aligned_pocket_residues: Path | None + ligand_scores: Path | None + interface_scores: Path | None + + +@dataclass(frozen=True) +class CustomSequenceScoringResult: + """Files produced by protein-sequence scoring against PLINDER pockets.""" + + query_inputs: CustomQueryInputs + query_databases: CustomQueryDatabases + protein_hits: Mapping[str, Path] + chain_similarity_scores: Path + protein_score_alignments: Mapping[str, Path] + protein_scores: Path + aligned_pocket_residues: Path | None + sequence_links: Path + best_sequence_links: Path + + +@dataclass(frozen=True) +class _SequenceEntry: + """Small entry stand-in needed while reversing custom alignments.""" + + pdb_id: str + + +def _require_database_prefix( + prefix: Path, + *, + description: str, + indexed: bool = False, +) -> None: + _require_file(prefix.with_suffix(".dbtype"), description=description) + if indexed: + _require_file( + Path(f"{prefix}.idx.dbtype"), description=f"indexed {description}" + ) + + +def _validate_portable_links(root: Path) -> None: + """Reject database links that would break after moving the bundle.""" + resolved_root = root.resolve() + for path in root.rglob("*"): + if not path.is_symlink(): + continue + link = path.readlink() + try: + target = path.resolve(strict=True) + except FileNotFoundError as exc: + raise ValueError(f"broken database link: {path} -> {link}") from exc + if link.is_absolute() or not target.is_relative_to(resolved_root): + raise ValueError(f"non-portable database link: {path} -> {path.readlink()}") + + +def _local_search_database_root( + data_dir: Path, backend: str, *, monomer: bool = False +) -> Path: + """Resolve either a published bundle or an unmodified ingest output.""" + artifact = "monomer_search_database" if monomer else "search_database" + prefix = "monomer" if monomer else "holo" + published = PlinderRelease(data_dir).path(artifact, backend=backend) + if published.is_dir(): + return published + ingest = data_dir / "dbs" / "subdbs" / f"{prefix}_{backend}" + return ingest if ingest.is_dir() else published + + +def resolve_search_database( + backend: str, + *, + data_dir: Path | None = None, + monomer: bool = False, +) -> SearchDatabaseBundle: + """Download or validate one portable PLINDER search database bundle.""" + if backend not in SEARCH_BACKENDS: + raise ValueError( + f"unsupported search backend {backend!r}; expected one of {SEARCH_BACKENDS}" + ) + artifact = "monomer_search_database" if monomer else "search_database" + if data_dir is None: + root = _release_file( + artifact, + data_dir=None, + description=f"{backend} search database", + backend=backend, + ) + else: + root = _local_search_database_root(Path(data_dir), backend, monomer=monomer) + return _validate_search_database(backend, Path(root)) + + +def _validate_search_database(backend: str, root: Path) -> SearchDatabaseBundle: + root = Path(root) + if backend == "foldseek": + search_target = conversion_target = root / "clustered" + cluster_alignments = None + else: + search_target = root / "representatives" + conversion_target = root / root.name + cluster_alignments = root / "cluster_alignments" + + _require_database_prefix( + search_target, + description=f"{backend} representative search target", + indexed=True, + ) + _require_database_prefix( + conversion_target, + description=f"{backend} conversion target", + ) + if cluster_alignments is not None: + _require_database_prefix( + cluster_alignments, + description="MMseqs exact-cluster expansion database", + ) + _validate_portable_links(root) + return SearchDatabaseBundle( + backend=backend, + root=root, + search_target=search_target, + conversion_target=conversion_target, + cluster_alignments=cluster_alignments, + manifest={}, + ) + + +def _pdb_shard(identifier: str) -> str: + pdb_id = str(identifier).split("__", maxsplit=1)[0].strip().lower() + if len(pdb_id) < 4 or not pdb_id.replace("_", "").isalnum(): + raise ValueError(f"invalid PDB or system identifier: {identifier!r}") + return pdb_id[-3:-1] + + +def resolve_ligand_archives( + pdb_or_system_ids: Iterable[str], + *, + data_dir: Path | None = None, +) -> dict[str, Path]: + """Download or validate only ligand-coordinate shards needed by targets.""" + codes = sorted({_pdb_shard(value) for value in pdb_or_system_ids}) + archives: dict[str, Path] = {} + for code in codes: + archives[code] = _release_file( + "ligand_archive", + data_dir=data_dir, + description=f"canonical ligand archive for shard {code}", + shard=code, + ) + return archives + + +def resolve_custom_scoring_assets( + *, + data_dir: Path | None = None, + backends: Iterable[str] = CIF_SEARCH_BACKENDS, + ligand_pdb_ids: Iterable[str] = (), + include_monomers: bool = False, +) -> CustomScoringAssets: + """Download or validate the bounded asset set for custom scoring. + + Ligand archives are intentionally omitted unless ``ligand_pdb_ids`` are + supplied. A caller can therefore run protein search first and fetch only + the coordinate shards containing target ligands with positive pocket + coverage. + """ + index_files = ( + "annotation_table", + "entry_chains", + "interface_annotations", + "alignment_chain_lookup", + ) + resolved_index: dict[str, Path] = {} + for name in index_files: + resolved_index[name] = _release_file( + name, + data_dir=data_dir, + description=name.replace("_", " "), + ) + + selected_backends = tuple(dict.fromkeys(backends)) + databases = { + backend: resolve_search_database(backend, data_dir=data_dir) + for backend in selected_backends + } + monomer_databases = {} + for backend in selected_backends if include_monomers else (): + try: + monomer_databases[backend] = resolve_search_database( + backend, data_dir=data_dir, monomer=True + ) + except FileNotFoundError as exc: + # A release or ingest may have no monomer universe for a backend. + LOG.warning(f"no {backend} monomer search database; skipping: {exc}") + release = PlinderRelease(data_dir) + overlay_databases = {} + overlay_monomer_databases = {} + for backend in selected_backends: + try: + overlay = release.fetch("search_database_overlay", backend=backend) + except FileNotFoundError: + pass + else: + overlay_databases[backend] = _validate_search_database(backend, overlay) + if include_monomers: + try: + monomer_overlay = release.fetch( + "monomer_search_database_overlay", backend=backend + ) + except FileNotFoundError: + pass + else: + overlay_monomer_databases[backend] = _validate_search_database( + backend, monomer_overlay + ) + shadowed_entries: frozenset[str] = frozenset() + try: + shadowed_path = release.fetch("search_database_shadowed_entries") + except FileNotFoundError: + if overlay_databases or overlay_monomer_databases: + raise ValueError( + "search database overlay is missing shadowed entries" + ) from None + else: + shadowed_entries = frozenset( + pd.read_parquet(shadowed_path, columns=["pdb_id"])["pdb_id"].astype(str) + ) + ligand_archives = resolve_ligand_archives( + ligand_pdb_ids, + data_dir=data_dir, + ) + return CustomScoringAssets( + annotation_table=resolved_index["annotation_table"], + entry_chains=resolved_index["entry_chains"], + interface_annotations=resolved_index["interface_annotations"], + alignment_chain_lookup=resolved_index["alignment_chain_lookup"], + search_databases=databases, + ligand_archives=ligand_archives, + monomer_search_databases=monomer_databases, + overlay_search_databases=overlay_databases, + overlay_monomer_search_databases=overlay_monomer_databases, + shadowed_entries=shadowed_entries, + ) + + +def _mmcif_stem(path: Path) -> str: + """Return a stable structure ID while accepting only mmCIF suffixes.""" + name = path.name + lowered = name.lower() + for suffix in (".mmcif.gz", ".cif.gz", ".mmcif", ".cif"): + if lowered.endswith(suffix): + structure_id = name[: -len(suffix)] + if not structure_id: + break + return structure_id + raise ValueError(f"custom structure must be an mmCIF file: {path}") + + +def _clean_protein_sequence(sequence: str, *, context: str) -> str: + cleaned = "".join(str(sequence).replace(";", "").split()).upper() + cleaned = cleaned.replace("?", "X") + if not cleaned or re.fullmatch(r"[A-Z]+", cleaned) is None: + raise ValueError(f"invalid protein sequence for {context}: {sequence!r}") + return cleaned + + +def _fasta_records(path: Path) -> Iterator[tuple[str, str]]: + """Yield identifier and sequence pairs from a plain or gzipped FASTA.""" + source = Path(path) + if not source.is_file(): + raise FileNotFoundError(f"missing protein FASTA: {source}") + handle = ( + gzip_open(source, mode="rt") + if source.name.lower().endswith(".gz") + else source.open() + ) + with handle: + identifier: str | None = None + parts: list[str] = [] + for line_number, line in enumerate(handle, start=1): + text = line.strip() + if not text: + continue + if text.startswith(">"): + if identifier is not None: + yield identifier, "".join(parts) + header = text[1:].strip() + if not header: + raise ValueError( + f"empty FASTA header in {source} at line {line_number}" + ) + identifier = header.split(maxsplit=1)[0] + parts = [] + else: + if identifier is None: + raise ValueError( + f"sequence precedes the first FASTA header in {source} " + f"at line {line_number}" + ) + parts.append(text) + if identifier is not None: + yield identifier, "".join(parts) + + +def write_custom_sequence_query_files( + sequence_fasta: Path, + *, + work_dir: Path, + min_chain_length: int = 12, +) -> CustomQueryInputs: + """Write stable internal query IDs for a protein FASTA. + + Each FASTA record represents one ligand-free protein chain. Original + identifiers remain in the manifest and generated result tables; internal + IDs keep search-database identifiers unambiguous. + """ + if min_chain_length < 1: + raise ValueError("min_chain_length must be positive") + source = Path(sequence_fasta) + root = Path(work_dir) / "query_inputs" + if source.resolve().is_relative_to(root.resolve()): + raise ValueError("the protein FASTA must be outside the generated work tree") + records = list(_fasta_records(source)) + if not records: + raise ValueError(f"protein FASTA contains no records: {source}") + identifiers = [identifier for identifier, _ in records] + duplicates = sorted( + identifier for identifier, count in Counter(identifiers).items() if count > 1 + ) + if duplicates: + raise ValueError(f"protein FASTA repeats identifiers: {duplicates[:10]}") + + if root.exists(): + shutil.rmtree(root) + chain_cif_dir = root / "chains" + chain_cif_dir.mkdir(parents=True) + written_fasta = root / "query_sequences.fasta" + chain_manifest = root / "query_chains.parquet" + rows: list[dict[str, Any]] = [] + fasta_rows: list[str] = [] + skipped: dict[str, str] = {} + for sequence_id, raw_sequence in records: + sequence = _clean_protein_sequence( + raw_sequence, + context=f"FASTA record {sequence_id}", + ) + if len(sequence) < min_chain_length: + skipped[sequence_id] = ( + f"protein length {len(sequence)} is below {min_chain_length}" + ) + continue + query_id = f"cq{len(rows):08d}" + rows.append( + { + "query_id": query_id, + "query_chain_id": f"{query_id}__A", + "structure_id": query_id, + "sequence_id": sequence_id, + "source_fasta": str(source.resolve()), + "chain_asym_id": "A", + "sequence": sequence, + "sequence_length": len(sequence), + "sequence_source": "polymer", + "resolved_residue_numbers": [], + } + ) + fasta_rows.append(f">{query_id}\n{sequence}\n") + if not rows: + raise ValueError( + f"no protein sequences of at least {min_chain_length} residues were " + f"found; record diagnostics={skipped}" + ) + written_fasta.write_text("".join(fasta_rows)) + pd.DataFrame(rows).to_parquet(chain_manifest, index=False) + return CustomQueryInputs( + root=root, + chain_cif_dir=chain_cif_dir, + sequence_fasta=written_fasta, + chain_manifest=chain_manifest, + ) + + +def _protein_asym_sequences(block: Any) -> dict[str, str]: + """Map label asym IDs to canonical sequences for protein entities only.""" + from plinder.data.annotations.cif_utils import get_label_asym_sequences + + if "struct_asym" not in block or "entity_poly" not in block: + return {} + struct_asym = block["struct_asym"] + entity_poly = block["entity_poly"] + if not {"id", "entity_id"}.issubset(struct_asym): + return {} + if not {"entity_id", "type"}.issubset(entity_poly): + return {} + protein_entities = { + str(entity_id) + for entity_id, polymer_type in zip( + entity_poly["entity_id"].as_array(), + entity_poly["type"].as_array(), + ) + if "polypeptide" in str(polymer_type).lower() + } + sequences = get_label_asym_sequences(block) + return { + str(asym_id): _clean_protein_sequence( + sequences[str(asym_id)], context=f"chain {asym_id}" + ) + for asym_id, entity_id in zip( + struct_asym["id"].as_array(), + struct_asym["entity_id"].as_array(), + ) + if str(entity_id) in protein_entities and str(asym_id) in sequences + } + + +def _query_chain_atoms( + cif_file: Any, + *, + structure_mode: str, + assembly_ids: Iterable[str] | None, +) -> dict[str, Any]: + """Return one coordinate representative per label asym protein chain.""" + import biotite.structure as struc + from biotite.structure import filter_heavy + + from plinder.data.annotations.cif_utils import ( + build_biounit, + get_structure_with_altloc, + select_assembly_ids, + ) + + if structure_mode == "as_is": + if assembly_ids is not None: + raise ValueError("assembly_ids are only valid in pdb mode") + atoms = get_structure_with_altloc( + cif_file, + model=1, + use_author_fields=False, + include_bonds=False, + ) + atoms = atoms[filter_heavy(atoms)] + return { + str(chain_id): atoms[atoms.chain_id == chain_id] + for chain_id in np.unique(atoms.chain_id) + } + if structure_mode != "pdb": + raise ValueError("structure_mode must be 'as_is' or 'pdb'") + + block = list(cif_file.values())[0] + available_assemblies = block["pdbx_struct_assembly_gen"]["assembly_id"].as_array( + str + ) + selected = select_assembly_ids(available_assemblies, assembly_ids) + if not selected: + raise ValueError("pdb mode requires at least one deposited assembly") + representatives: dict[str, Any] = {} + for assembly_id in selected: + assembly = build_biounit(cif_file, assembly_id) + for instance_chain in np.unique(assembly.chain_id): + chain = str(instance_chain) + if "." not in chain: + continue + asym_id = chain.split(".", maxsplit=1)[1] + representatives.setdefault( + asym_id, + assembly[assembly.chain_id == instance_chain], + ) + # Ensure every representative contains at least one residue. This also + # narrows the otherwise broad Any returned by Biotite's dynamic CIF API. + return { + asym_id: atoms + for asym_id, atoms in representatives.items() + if struc.get_residue_count(atoms) > 0 + } + + +def _resolved_protein_sequence(atoms: Any, *, context: str) -> str | None: + """Derive a sequence for coordinate-only mmCIFs without entity tables.""" + import biotite.structure as struc + from biotite.sequence import ProteinSequence + + try: + sequences, _ = struc.to_sequence(atoms, allow_hetero=True) + except (IndexError, TypeError, ValueError, struc.BadStructureError): + return None + if len(sequences) != 1: + return None + sequence = sequences[0] + if not isinstance(sequence, ProteinSequence): + return None + return _clean_protein_sequence(str(sequence), context=context) + + +def write_custom_query_files( + cif_files: Iterable[Path], + *, + work_dir: Path, + structure_mode: str = "as_is", + assembly_ids: Iterable[str] | None = None, + min_chain_length: int = 12, +) -> CustomQueryInputs: + """Write one Foldseek-ready CIF and one FASTA record per protein chain. + + ``as_is`` treats each supplied coordinate file as an already assembled + structure. ``pdb`` applies the selected deposited assembly definitions, + but searches only one rigid-transform-equivalent copy per label asym ID. + Nucleic-acid entities and protein chains shorter than ``min_chain_length`` + are excluded from both search backends. + """ + import biotite.structure as struc + from biotite.file import DeserializationError, InvalidFileError + + from plinder.data.annotations.cif_utils import ( + check_custom_mmcif_fields, + read_mmcif_file, + ) + from plinder.data.annotations.save_utils import save_cif_file + + if min_chain_length < 1: + raise ValueError("min_chain_length must be positive") + sources = tuple(sorted((Path(path) for path in cif_files), key=str)) + if not sources: + raise ValueError("at least one custom mmCIF is required") + requested_assemblies = ( + tuple(str(value) for value in assembly_ids) + if assembly_ids is not None and not isinstance(assembly_ids, str) + else assembly_ids + ) + root = Path(work_dir) / "query_inputs" + resolved_root = root.resolve() + for source in sources: + _mmcif_stem(source) + if not source.is_file(): + raise FileNotFoundError(f"missing custom mmCIF: {source}") + if source.resolve().is_relative_to(resolved_root): + raise ValueError( + "custom input files must be outside the generated work tree" + ) + if root.exists(): + shutil.rmtree(root) + chain_cif_dir = root / "chains" + chain_cif_dir.mkdir(parents=True) + sequence_fasta = root / "query_sequences.fasta" + chain_manifest = root / "query_chains.parquet" + + structure_ids: set[str] = set() + rows: list[dict[str, Any]] = [] + fasta_records: list[str] = [] + skipped_chains: dict[str, str] = {} + for source in sources: + structure_id = _mmcif_stem(source) + if structure_id in structure_ids: + raise ValueError(f"duplicate custom structure ID: {structure_id}") + structure_ids.add(structure_id) + try: + cif_file = read_mmcif_file(source) + block = list(cif_file.values())[0] + except (DeserializationError, IndexError, InvalidFileError, OSError) as exc: + raise ValueError(f"cannot parse custom mmCIF {source}: {exc}") from exc + check_custom_mmcif_fields( + block, + source=source, + structure_mode=structure_mode, + ) + sequences = _protein_asym_sequences(block) + try: + atoms_by_asym = _query_chain_atoms( + cif_file, + structure_mode=structure_mode, + assembly_ids=requested_assemblies, + ) + except ( + IndexError, + InvalidFileError, + KeyError, + TypeError, + ValueError, + ) as exc: + raise ValueError( + f"failed to read {structure_mode} coordinates from custom " + f"mmCIF {source}: {exc}" + ) from exc + for asym_id in sorted(atoms_by_asym): + sequence = sequences.get(asym_id) + sequence_source = "polymer" + if sequence is None: + sequence = _resolved_protein_sequence( + atoms_by_asym[asym_id], + context=f"{structure_id} chain {asym_id}", + ) + sequence_source = "coordinates" + if sequence is None: + skipped_chains[f"{structure_id}__{asym_id}"] = ( + "not identifiable as a protein" + ) + continue + if len(sequence) < min_chain_length: + skipped_chains[f"{structure_id}__{asym_id}"] = ( + f"protein length {len(sequence)} is below {min_chain_length}" + ) + continue + atoms = atoms_by_asym[asym_id].copy() + residue_starts = struc.get_residue_starts(atoms, add_exclusive_stop=False) + if len(residue_starts) < 1: + continue + query_id = f"cq{len(rows):08d}" + query_chain_id = f"{structure_id}__{asym_id}" + resolved_residue_numbers = [ + int(atoms.res_id[index]) for index in residue_starts + ] + if sequence_source == "coordinates": + if len(resolved_residue_numbers) != len(sequence): + raise ValueError( + "resolved residue count does not match the emitted FASTA " + f"sequence for {structure_id} chain {asym_id}" + ) + if len(set(resolved_residue_numbers)) != len(resolved_residue_numbers): + raise ValueError( + f"resolved residue numbers are ambiguous for {structure_id} " + f"chain {asym_id}; coordinate-derived FASTA positions cannot " + "be mapped uniquely" + ) + atoms.chain_id = np.full(len(atoms), "A") + chain_path = chain_cif_dir / f"{query_id}.cif" + save_cif_file( + atoms, + query_id, + chain_path, + source_block=block, + source_asym_ids={"A": asym_id}, + protein_sequences={"A": sequence}, + ) + rows.append( + { + "query_id": query_id, + "query_chain_id": query_chain_id, + "structure_id": structure_id, + "source_mmcif": str(source.resolve()), + "chain_asym_id": asym_id, + "sequence": sequence, + "sequence_length": len(sequence), + "sequence_source": sequence_source, + "resolved_residue_numbers": resolved_residue_numbers, + } + ) + fasta_records.append(f">{query_id}\n{sequence}\n") + if not rows: + raise ValueError( + f"no protein chains of at least {min_chain_length} residues were found; " + f"chain diagnostics={skipped_chains}" + ) + sequence_fasta.write_text("".join(fasta_records)) + pd.DataFrame(rows).to_parquet(chain_manifest, index=False) + return CustomQueryInputs( + root=root, + chain_cif_dir=chain_cif_dir, + sequence_fasta=sequence_fasta, + chain_manifest=chain_manifest, + ) + + +def annotate_custom_cif_files( + cif_files: Iterable[Path], + *, + work_dir: Path, + structure_mode: Literal["as_is", "pdb"] = "as_is", + assembly_ids: Iterable[str] | None = None, + ligand_smiles_dict: Mapping[str, str] | None = None, + ligand_ccd_code_dict: Mapping[str, str] | None = None, + include_ligands: bool = True, + include_interfaces: bool = True, + interface_annotate_prodigy: bool = True, + data_dir: Path | None = None, +) -> CustomStructureAnnotations: + """Annotate custom structures and write the scorer's three index tables. + + Ligand chemistry overrides are passed directly to + :meth:`Entry.from_custom_cif_file`. The same component mapping is applied + to every input file; callers with different meanings for a repeated + component name such as ``LIG`` should score those files in separate calls. + Generated SDFs live under ``ligand_sdf_root//ligand_files`` and + contain the bond orders assigned during custom-CIF ingest. + """ + from plinder.core.scores.entries import entry_views_from_df + from plinder.data.annotations.aggregate_annotations import Entry + + sources = tuple(sorted((Path(path) for path in cif_files), key=str)) + if not sources: + raise ValueError("at least one custom mmCIF is required") + structure_ids = [_mmcif_stem(source) for source in sources] + duplicates = sorted( + structure_id + for structure_id in set(structure_ids) + if structure_ids.count(structure_id) > 1 + ) + if duplicates: + raise ValueError(f"duplicate custom structure IDs: {duplicates}") + + root = Path(work_dir) / "custom_annotations" + root.mkdir(exist_ok=True, parents=True) + ligand_sdf_root = root / "ligands" + ligand_sdf_root.mkdir(exist_ok=True, parents=True) + requested_assemblies = ( + tuple(str(value) for value in assembly_ids) + if assembly_ids is not None and not isinstance(assembly_ids, str) + else assembly_ids + ) + + annotated: dict[str, Any] = {} + entry_ids: set[str] = set() + for structure_id, source in zip(structure_ids, sources, strict=True): + entry = Entry.from_custom_cif_file( + None if structure_mode == "pdb" else structure_id, + source, + ligand_smiles_dict=( + dict(ligand_smiles_dict) if ligand_smiles_dict is not None else None + ), + ligand_ccd_code_dict=( + dict(ligand_ccd_code_dict) if ligand_ccd_code_dict is not None else None + ), + save_folder=ligand_sdf_root if include_ligands else None, + structure_mode=structure_mode, + assembly_ids=requested_assemblies, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + interface_annotate_prodigy=interface_annotate_prodigy, + data_dir=data_dir, + ) + entry_id = str(entry.pdb_id) + if entry_id in entry_ids: + raise ValueError( + f"custom inputs produce duplicate entry ID {entry_id!r}; " + "score them in separate calls" + ) + entry_ids.add(entry_id) + protein_chains = [ + chain + for chain in entry.chains.values() + if "polypeptide" in str(chain.chain_type_str).lower() + ] + if not protein_chains: + raise ValueError( + f"custom mmCIF {source} produced no protein chains to score" + ) + annotated[structure_id] = entry + + ligand_frames = [entry.to_df() for entry in annotated.values()] + ligand_frames = [frame for frame in ligand_frames if not frame.empty] + annotation = ( + pd.concat(ligand_frames, ignore_index=True) + if ligand_frames + else pd.DataFrame( + { + "entry_pdb_id": pd.Series(dtype="string"), + "system_id": pd.Series(dtype="string"), + } + ) + ) + entry_chains = pd.concat( + [entry.chains_to_df() for entry in annotated.values()], + ignore_index=True, + ) + interface_rows = [ + interface.to_row() + for entry in annotated.values() + for interface in entry.interfaces + ] + interface_annotations = pd.DataFrame.from_records(interface_rows) + if interface_annotations.empty: + interface_annotations = pd.DataFrame( + {"entry_pdb_id": pd.Series(dtype="string")} + ) + + annotation_table = root / "annotation_table.parquet" + entry_chain_table = root / "entry_chains.parquet" + interface_table = root / "interface_annotation_table.parquet" + annotation.to_parquet(annotation_table, index=False) + entry_chains.to_parquet(entry_chain_table, index=False) + interface_annotations.to_parquet(interface_table, index=False) + entry_views = entry_views_from_df( + annotation, + entry_chains=entry_chains, + interface_annotations=interface_annotations, + ) + entries_by_structure = { + structure_id: entry_views[str(entry.pdb_id)] + for structure_id, entry in annotated.items() + } + return CustomStructureAnnotations( + root=root, + ligand_sdf_root=ligand_sdf_root, + annotation_table=annotation_table, + entry_chains=entry_chain_table, + interface_annotations=interface_table, + entries_by_structure=entries_by_structure, + ) + + +def _run_command(command: list[str]) -> None: + LOG.info("running custom search command: %s", " ".join(command)) + subprocess.check_call(command) + + +def _database_lookup_identifiers(database: Path) -> list[str]: + lookup = database.with_suffix(".lookup") + if not lookup.is_file(): + raise FileNotFoundError(f"search query database has no lookup: {lookup}") + identifiers: list[str] = [] + for line in lookup.read_text().splitlines(): + fields = line.split() + if len(fields) >= 2: + identifiers.append(fields[1]) + return identifiers + + +def _map_backend_query_identifiers( + identifiers: Iterable[str], query_ids: Iterable[str], *, backend: str +) -> dict[str, str]: + expected = tuple(query_ids) + output: dict[str, str] = {} + matched: dict[str, list[str]] = {query_id: [] for query_id in expected} + for identifier in identifiers: + candidates = [ + query_id + for query_id in expected + if identifier == query_id + or identifier.startswith(f"{query_id}_") + or re.search(rf"(?:^|/){re.escape(query_id)}(?:[_.]|$)", identifier) + ] + if len(candidates) != 1: + raise ValueError( + f"cannot map {backend} query identifier {identifier!r}: {candidates}" + ) + query_id = candidates[0] + output[identifier] = query_id + matched[query_id].append(identifier) + invalid = { + query_id: values for query_id, values in matched.items() if len(values) != 1 + } + if invalid: + raise ValueError( + f"{backend} query database must contain one record per chain: {invalid}" + ) + return output + + +def create_custom_query_databases( + inputs: CustomQueryInputs, + *, + work_dir: Path, + backends: Iterable[str] = CIF_SEARCH_BACKENDS, + threads: int = 1, +) -> CustomQueryDatabases: + """Create unindexed, scratch-local query DBs for selected search backends.""" + if threads < 1: + raise ValueError("threads must be positive") + selected = tuple(dict.fromkeys(backends)) + if not selected: + raise ValueError("at least one custom search backend is required") + unsupported = sorted(set(selected).difference(SEARCH_BACKENDS)) + if unsupported: + raise ValueError(f"unsupported search backends: {unsupported}") + for backend in selected: + if shutil.which(backend) is None: + raise FileNotFoundError( + f"{backend} executable is required for custom protein searches" + ) + root = Path(work_dir) / "query_databases" + if root.exists(): + shutil.rmtree(root) + root.mkdir(parents=True) + databases = {backend: root / backend for backend in selected} + if "foldseek" in selected: + _run_command( + [ + "foldseek", + "createdb", + str(inputs.chain_cif_dir), + str(databases["foldseek"]), + "--threads", + str(threads), + "--chain-name-mode", + "1", + "--coord-store-mode", + "2", + ] + ) + if "mmseqs" in selected: + _run_command( + [ + "mmseqs", + "createdb", + str(inputs.sequence_fasta), + str(databases["mmseqs"]), + "--threads", + str(threads), + ] + ) + manifest = pd.read_parquet(inputs.chain_manifest) + query_ids = manifest["query_id"].astype(str).tolist() + mapping_rows: list[dict[str, str]] = [] + for backend, database in databases.items(): + mapping = _map_backend_query_identifiers( + _database_lookup_identifiers(database), + query_ids, + backend=backend, + ) + mapping_rows.extend( + { + "backend": backend, + "backend_query_id": identifier, + "query_id": query_id, + } + for identifier, query_id in mapping.items() + ) + identifier_map = root / "query_identifier_map.parquet" + pd.DataFrame(mapping_rows).sort_values(["backend", "query_id"]).to_parquet( + identifier_map, index=False + ) + return CustomQueryDatabases( + root=root, + inputs=inputs, + databases=databases, + identifier_map=identifier_map, + ) + + +def _plinder_entry_subset(values: Iterable[str] | None) -> tuple[str, ...] | None: + if values is None: + return None + if isinstance(values, str): + values = (values,) + selected = tuple( + dict.fromkeys( + str(value).strip().lower() for value in values if str(value).strip() + ) + ) + if not selected: + raise ValueError("plinder_entry_ids must contain at least one PDB ID") + invalid = [ + value for value in selected if re.fullmatch(r"[a-z0-9]{4}", value) is None + ] + if invalid: + raise ValueError(f"invalid PLINDER PDB IDs: {invalid[:10]}") + return selected + + +def _build_mmseqs_target_subset( + entry_chains: Path, + interface_annotations: Path, + *, + entry_ids: Iterable[str], + output_dir: Path, + threads: int = 1, + monomer_only: bool = False, +) -> SearchDatabaseBundle | None: + """Build a bounded MMseqs target from selected release chains.""" + selected = _plinder_entry_subset(entry_ids) + assert selected is not None + if threads < 1: + raise ValueError("threads must be positive") + if shutil.which("mmseqs") is None: + raise FileNotFoundError("mmseqs executable is required for custom searches") + + chains = pd.read_parquet( + entry_chains, + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + "chain_is_holo", + "chain_sequence", + *(["chain_is_ligand_like"] if monomer_only else []), + ], + filters=[("entry_pdb_id", "in", list(selected))], + ) + interfaces = pd.read_parquet( + interface_annotations, + columns=["entry_pdb_id", "interface_chain_1", "interface_chain_2"], + filters=[("entry_pdb_id", "in", list(selected))], + ) + interface_keys = pd.concat( + [ + interfaces[["entry_pdb_id", column]].rename( + columns={column: "chain_instance"} + ) + for column in ["interface_chain_1", "interface_chain_2"] + ], + ignore_index=True, + ) + interface_keys["chain_asym_id"] = ( + interface_keys.pop("chain_instance").astype(str).str.split(".", n=1).str[-1] + ) + interface_keys = interface_keys.drop_duplicates() + interface_keys["chain_is_interface"] = True + chains = chains.merge( + interface_keys, + on=["entry_pdb_id", "chain_asym_id"], + how="left", + validate="one_to_one", + ) + scoreable = chains["chain_is_holo"].fillna(False).astype(bool) | chains[ + "chain_is_interface" + ].eq(True) + selected_chains = ( + ~scoreable & ~chains["chain_is_ligand_like"].fillna(False).astype(bool) + if monomer_only + else scoreable + ) + chains = chains.loc[ + chains["chain_receptor_type"].fillna("").astype(str).eq("protein") + & selected_chains + & chains["chain_auth_id"].notna() + & chains["chain_sequence"].notna() + ].copy() + if monomer_only and chains.empty: + return None + found = set(chains["entry_pdb_id"].astype(str)) + missing = sorted(set(selected).difference(found)) + if missing and not monomer_only: + raise ValueError( + "selected PLINDER entries have no scoreable receptor or interface " + f"chains: {missing[:10]}" + ) + + chains["target_id"] = ( + chains["entry_pdb_id"].astype(str) + "_" + chains["chain_auth_id"].astype(str) + ) + duplicate_ids = chains.loc[ + chains["target_id"].duplicated(keep=False), "target_id" + ].drop_duplicates() + if not duplicate_ids.empty: + raise ValueError( + "selected PLINDER chains have ambiguous author IDs: " + f"{duplicate_ids.tolist()[:10]}" + ) + + records: list[str] = [] + for row in chains.sort_values("target_id").itertuples(index=False): + if any(character.isspace() for character in str(row.target_id)): + raise ValueError(f"invalid PLINDER target identifier: {row.target_id!r}") + sequence = _clean_protein_sequence( + str(row.chain_sequence), + context=f"{row.entry_pdb_id} chain {row.chain_auth_id}", + ) + records.append(f">{row.target_id}\n{sequence}\n") + + root = Path(output_dir) / "mmseqs" + if root.exists(): + shutil.rmtree(root) + root.mkdir(exist_ok=True, parents=True) + fasta = root / "targets.fasta" + fasta.write_text("".join(records)) + database = root / "targets" + _run_command( + [ + "mmseqs", + "createdb", + str(fasta), + str(database), + "--threads", + str(threads), + ] + ) + return SearchDatabaseBundle( + backend="mmseqs", + root=root, + search_target=database, + conversion_target=database, + cluster_alignments=None, + manifest={"plinder_entry_ids": list(selected)}, + ) + + +def _resolve_workflow_assets( + *, + data_dir: Path | None, + backends: tuple[str, ...], + plinder_entry_ids: tuple[str, ...] | None, + work_dir: Path, + threads: int, + include_monomers: bool = False, +) -> CustomScoringAssets: + if plinder_entry_ids is not None and backends != ("mmseqs",): + raise ValueError("plinder_entry_ids currently requires backends=('mmseqs',)") + assets = resolve_custom_scoring_assets( + data_dir=data_dir, + backends=() if plinder_entry_ids is not None else backends, + include_monomers=include_monomers and plinder_entry_ids is None, + ) + if plinder_entry_ids is None: + return assets + subset = _build_mmseqs_target_subset( + assets.entry_chains, + assets.interface_annotations, + entry_ids=plinder_entry_ids, + output_dir=work_dir / "plinder_target_subset", + threads=threads, + ) + assert subset is not None + monomer_subset = ( + _build_mmseqs_target_subset( + assets.entry_chains, + assets.interface_annotations, + entry_ids=plinder_entry_ids, + output_dir=work_dir / "plinder_monomer_subset", + threads=threads, + monomer_only=True, + ) + if include_monomers + else None + ) + return replace( + assets, + search_databases={"mmseqs": subset}, + monomer_search_databases=( + {"mmseqs": monomer_subset} if monomer_subset is not None else {} + ), + shadowed_entries=frozenset(), + ) + + +def _parse_plinder_target_identifier( + identifier: str, *, backend: str +) -> tuple[str, str]: + cleaned = str(identifier) + for value in ( + "_xyz-enrich.cif.gz", + "_xyz-enrich.cif", + "_xyz-enrich", + "pdb_0000", + ".cif.gz", + ".cif", + ): + cleaned = cleaned.replace(value, "") + entry_id, separator, author_chain = cleaned.partition("_") + if not separator or not entry_id or not author_chain: + raise ValueError(f"invalid {backend} target identifier: {identifier!r}") + if backend == "foldseek": + author_chain = re.sub(r"^MODEL_\d+_", "", author_chain) + return entry_id.lower(), author_chain + + +def _load_target_chain_mapping( + lookup_path: Path, target_identifiers: Iterable[str], *, backend: str +) -> pd.DataFrame: + parsed = pd.DataFrame( + [ + { + "target_backend_id": identifier, + "target_entry": entry_id, + "target_chain_auth_id": auth_id, + } + for identifier in sorted(set(target_identifiers)) + for entry_id, auth_id in [ + _parse_plinder_target_identifier(identifier, backend=backend) + ] + ] + ) + if parsed.empty: + return parsed.assign( + target_chain_asym_id=pd.Series(dtype="string"), + target_selected_residue_numbers=pd.Series(dtype="object"), + target_selected_residue_indices=pd.Series(dtype="object"), + ) + entry_ids = sorted(set(parsed["target_entry"])) + lookup = pd.read_parquet( + lookup_path, + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "selected_residue_numbers", + "selected_residue_indices", + ], + filters=[("entry_pdb_id", "in", entry_ids)], + ).rename( + columns={ + "entry_pdb_id": "target_entry", + "chain_asym_id": "target_chain_asym_id", + "chain_auth_id": "target_chain_auth_id", + "selected_residue_numbers": "target_selected_residue_numbers", + "selected_residue_indices": "target_selected_residue_indices", + } + ) + key_columns = ["target_entry", "target_chain_auth_id"] + ambiguous = ( + lookup.groupby(key_columns, dropna=False)["target_chain_asym_id"] + .nunique() + .loc[lambda values: values > 1] + ) + if not ambiguous.empty: + raise ValueError( + "alignment chain lookup has ambiguous author-chain mappings: " + f"{list(ambiguous.index[:10])}" + ) + lookup = lookup.drop_duplicates(key_columns) + mapped = parsed.merge(lookup, on=key_columns, how="left", validate="many_to_one") + missing = mapped.loc[ + mapped["target_chain_asym_id"].isna(), "target_backend_id" + ].tolist() + if missing: + raise ValueError( + f"PLINDER alignment lookup cannot map target chains: {missing[:10]}" + ) + return mapped + + +def map_custom_alignment_hits( + *, + raw_alignment: Path, + backend: str, + query_databases: CustomQueryDatabases, + alignment_chain_lookup: Path, + output_path: Path, + exclude_target_entries: Iterable[str] = (), +) -> Path: + """Replace backend identifiers with custom and PLINDER label-asym IDs.""" + if backend not in SEARCH_BACKENDS: + raise ValueError(f"unsupported search backend: {backend}") + raw = pd.read_parquet(raw_alignment) + excluded = {str(entry).lower() for entry in exclude_target_entries} + if excluded and not raw.empty: + target_entries = { + target: _parse_plinder_target_identifier(str(target), backend=backend)[0] + for target in raw["target"].unique() + } + raw = raw.loc[~raw["target"].map(target_entries).isin(excluded)].copy() + identifier_map = pd.read_parquet( + query_databases.identifier_map, + filters=[("backend", "=", backend)], + ) + chains = pd.read_parquet(query_databases.inputs.chain_manifest) + query_mapping = identifier_map.merge( + chains, + on="query_id", + how="left", + validate="many_to_one", + ) + output_path.parent.mkdir(exist_ok=True, parents=True) + if raw.empty: + columns = [ + "query_id", + "query_chain_id", + "structure_id", + "query_chain_asym_id", + "target_entry", + "target_chain_asym_id", + "source", + ] + pd.DataFrame( + {column: pd.Series(dtype="string") for column in columns} + ).to_parquet(output_path, index=False) + return output_path + query_columns = query_mapping[ + [ + "backend_query_id", + "query_id", + "query_chain_id", + "structure_id", + "chain_asym_id", + "sequence_source", + "resolved_residue_numbers", + ] + ].rename( + columns={ + "backend_query_id": "query_backend_id", + "chain_asym_id": "query_chain_asym_id", + "sequence_source": "query_sequence_source", + "resolved_residue_numbers": "query_resolved_residue_numbers", + } + ) + raw = raw.rename( + columns={"query": "query_backend_id", "target": "target_backend_id"} + ) + mapped = raw.merge( + query_columns, + on="query_backend_id", + how="left", + validate="many_to_one", + ) + missing_queries = mapped.loc[ + mapped["query_id"].isna(), "query_backend_id" + ].drop_duplicates() + if not missing_queries.empty: + raise ValueError( + f"cannot map {backend} query chains: {missing_queries.tolist()[:10]}" + ) + targets = _load_target_chain_mapping( + alignment_chain_lookup, + mapped["target_backend_id"], + backend=backend, + ) + mapped = mapped.merge( + targets, + on="target_backend_id", + how="left", + validate="many_to_one", + ) + mapped["source"] = backend + mapped = mapped.drop(columns=["query_pdb_id", "target_pdb_id"], errors="ignore") + leading = [ + "query_id", + "query_chain_id", + "structure_id", + "query_chain_asym_id", + "target_entry", + "target_chain_asym_id", + "source", + ] + remainder = [column for column in mapped.columns if column not in leading] + mapped = mapped[leading + remainder].sort_values( + ["query_id", "target_entry", "target_chain_asym_id"], + ignore_index=True, + ) + mapped.to_parquet(output_path, index=False, compression="zstd") + return output_path + + +def _int_values(value: object, *, column: str) -> list[int]: + if value is None or isinstance(value, (str, bytes)): + return [] + if not isinstance(value, IterableABC): + if pd.isna(value): + return [] + raise ValueError(f"custom alignment column {column} is not a list") + return [int(item) for item in value] + + +def _selected_positions_for_custom_hit( + row: Any, + *, + backend: str, + query_entry: Any, +) -> tuple[list[int], list[int], bytes]: + """Map selected custom residues through one raw pairwise alignment.""" + qaln = str(row.qaln).upper() + taln = str(row.taln).upper() + alignment_length = min(len(qaln), len(taln)) + qaln = qaln[:alignment_length] + taln = taln[:alignment_length] + query_chain = str(row.query_chain_asym_id) + query_index_to_number = query_entry.selected_index_to_number_per_chain.get( + query_chain, {} + ) + if not query_index_to_number or alignment_length == 0: + return [], [], b"" + + target_numbers = _int_values( + row.target_selected_residue_numbers, + column="target_selected_residue_numbers", + ) + target_indices = _int_values( + row.target_selected_residue_indices, + column="target_selected_residue_indices", + ) + if len(target_numbers) != len(target_indices): + raise ValueError( + "target selected-residue numbers and indices have different lengths " + f"for {row.target_entry} chain {row.target_chain_asym_id}" + ) + target_index_to_number = dict(zip(target_indices, target_numbers, strict=True)) + + query_start = int(row.qstart) - 1 + target_start = int(row.tstart) - 1 + query_alignment_positions = [ + position for position, residue in enumerate(qaln) if residue != "-" + ] + target_alignment_positions = [ + position for position, residue in enumerate(taln) if residue != "-" + ] + if backend in SEQUENCE_SEARCH_BACKENDS: + query_numbers = set(query_index_to_number.values()) + if str(row.query_sequence_source) == "coordinates": + resolved_numbers = _int_values( + row.query_resolved_residue_numbers, + column="query_resolved_residue_numbers", + ) + if len(resolved_numbers) != len(set(resolved_numbers)): + raise ValueError( + "coordinate-derived FASTA has ambiguous residue numbers for " + f"{row.structure_id} chain {query_chain}" + ) + residue_number_to_fasta_position = { + number: position + for position, number in enumerate(resolved_numbers, start=1) + } + missing_numbers = sorted( + query_numbers.difference(residue_number_to_fasta_position) + ) + if missing_numbers: + raise ValueError( + "coordinate-derived FASTA is missing selected residues for " + f"{row.structure_id} chain {query_chain}: {missing_numbers}" + ) + query_candidates = [ + ( + residue_number_to_fasta_position[number] - (query_start + 1), + number, + ) + for number in query_numbers + ] + elif str(row.query_sequence_source) == "polymer": + query_candidates = [ + (number - (query_start + 1), number) for number in query_numbers + ] + else: + raise ValueError( + "unknown query FASTA sequence source for " + f"{row.structure_id} chain {query_chain}: " + f"{row.query_sequence_source!r}" + ) + target_selected_numbers = set(target_index_to_number.values()) + else: + query_candidates = [ + (index - query_start, number) + for index, number in query_index_to_number.items() + ] + target_selected_numbers = set() + + aligned_query_numbers: list[int] = [] + aligned_target_numbers: list[int] = [] + residue_identity: list[bool] = [] + for query_offset, query_number in sorted(query_candidates): + if not 0 <= query_offset < len(query_alignment_positions): + continue + alignment_position = query_alignment_positions[query_offset] + if taln[alignment_position] == "-": + continue + target_index = target_start + bisect_left( + target_alignment_positions, alignment_position + ) + if backend in SEQUENCE_SEARCH_BACKENDS: + target_number = ( + target_index + 1 + if target_index + 1 in target_selected_numbers + else None + ) + else: + target_number = target_index_to_number.get(target_index) + aligned_query_numbers.append(int(query_number)) + aligned_target_numbers.append( + int(target_number) if target_number is not None else -1 + ) + residue_identity.append(qaln[alignment_position] == taln[alignment_position]) + return ( + aligned_query_numbers, + aligned_target_numbers, + pack_residue_identities(residue_identity), + ) + + +def prepare_custom_score_alignments( + protein_hits: Mapping[str, Path], + *, + entries_by_structure: Mapping[str, Any], + output_dir: Path, +) -> dict[str, Path]: + """Write hit tables in the compact alignment format used by PLINDER scores.""" + from plinder.data.annotations.get_similarity_scores import ( + get_sequence_similarity_helper, + ) + + unsupported = sorted(set(protein_hits).difference(SEARCH_BACKENDS)) + if unsupported: + raise ValueError(f"unsupported search backends: {unsupported}") + query_entry_ids = [str(entry.pdb_id) for entry in entries_by_structure.values()] + if len(query_entry_ids) != len(set(query_entry_ids)): + raise ValueError("custom scoring entries must have distinct entry IDs") + output_dir = Path(output_dir) + output_dir.mkdir(exist_ok=True, parents=True) + outputs: dict[str, Path] = {} + required = { + "structure_id", + "query_chain_asym_id", + "target_entry", + "target_chain_asym_id", + "target_selected_residue_numbers", + "target_selected_residue_indices", + "qstart", + "tstart", + "qcov", + "fident", + "qaln", + "taln", + } + for backend, hit_path in protein_hits.items(): + hits = pd.read_parquet(hit_path) + output = output_dir / f"{backend}.parquet" + if hits.empty: + pd.DataFrame( + { + column: pd.Series(dtype="string") + for column in ( + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ) + } + ).to_parquet(output, index=False) + outputs[backend] = output + continue + backend_required = required | ( + {"query_sequence_source", "query_resolved_residue_numbers"} + if backend in SEQUENCE_SEARCH_BACKENDS + else set() + ) + missing = sorted(backend_required.difference(hits.columns)) + if missing: + raise ValueError(f"{backend} custom hit table is missing columns {missing}") + unknown_structures = sorted( + set(hits["structure_id"].astype(str)).difference(entries_by_structure) + ) + if unknown_structures: + raise ValueError( + f"{backend} hits reference unknown custom structures: " + f"{unknown_structures}" + ) + hits = hits.loc[~hits["target_entry"].astype(str).isin(query_entry_ids)].copy() + if hits.empty: + pd.DataFrame( + { + column: pd.Series(dtype="string") + for column in ( + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ) + } + ).to_parquet(output, index=False) + outputs[backend] = output + continue + selected = [ + _selected_positions_for_custom_hit( + row, + backend=backend, + query_entry=entries_by_structure[str(row.structure_id)], + ) + for row in hits.itertuples(index=False) + ] + hits["query_selected_residue_numbers"] = [value[0] for value in selected] + hits["target_selected_residue_numbers"] = [value[1] for value in selected] + hits["selected_residue_identity_bits"] = [value[2] for value in selected] + hits["query_entry"] = [ + str(entries_by_structure[str(value)].pdb_id) + for value in hits["structure_id"] + ] + hits["query_chain_mapped"] = hits["query_chain_asym_id"].astype(str) + hits["target_chain_mapped"] = hits["target_chain_asym_id"].astype(str) + hits["source"] = backend + hits["seqsim"] = [ + get_sequence_similarity_helper(str(qaln).upper(), str(taln).upper()) + for qaln, taln in zip(hits["qaln"], hits["taln"], strict=True) + ] + hits["fident_qcov"] = hits["fident"] * hits["qcov"] + hits["seqsim_qcov"] = hits["seqsim"] * hits["qcov"] + if backend == "foldseek": + if "lddt" not in hits: + raise ValueError("foldseek custom hit table is missing column lddt") + hits["lddt_qcov"] = hits["lddt"] * hits["qcov"] + hits = hits.drop( + columns=[ + "qaln", + "taln", + "target_selected_residue_indices", + ], + errors="ignore", + ) + leading = [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ] + hits = hits[leading + [column for column in hits if column not in leading]] + hits = hits.sort_values( + [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + ], + ignore_index=True, + ) + hits.to_parquet(output, index=False, compression="zstd") + outputs[backend] = output + return outputs + + +def _release_positions_for_custom_hit( + row: Any, + *, + backend: str, +) -> tuple[list[int], list[int], bytes]: + """Project PLINDER selected residues through a custom-chain alignment.""" + qaln = str(row.qaln).upper() + taln = str(row.taln).upper() + alignment_length = min(len(qaln), len(taln)) + qaln = qaln[:alignment_length] + taln = taln[:alignment_length] + if alignment_length == 0: + return [], [], b"" + + selected_numbers = _int_values( + row.target_selected_residue_numbers, + column="target_selected_residue_numbers", + ) + selected_indices = _int_values( + row.target_selected_residue_indices, + column="target_selected_residue_indices", + ) + if len(selected_numbers) != len(selected_indices): + raise ValueError( + "target selected-residue numbers and indices have different lengths " + f"for {row.target_entry} chain {row.target_chain_asym_id}" + ) + if not selected_numbers: + return [], [], b"" + + target_start = int(row.tstart) - 1 + query_start = int(row.qstart) - 1 + query_alignment_positions = [ + position for position, residue in enumerate(qaln) if residue != "-" + ] + resolved_numbers = _int_values( + row.query_resolved_residue_numbers, + column="query_resolved_residue_numbers", + ) + target_alignment_positions = [ + position for position, residue in enumerate(taln) if residue != "-" + ] + if backend in SEQUENCE_SEARCH_BACKENDS: + selected = [ + (number - (target_start + 1), number) for number in selected_numbers + ] + else: + selected = [ + (index - target_start, number) + for index, number in zip( + selected_indices, + selected_numbers, + strict=True, + ) + ] + + query_numbers: list[int] = [] + custom_numbers: list[int] = [] + residue_identity: list[bool] = [] + for target_offset, target_number in sorted(selected): + if not 0 <= target_offset < len(target_alignment_positions): + continue + alignment_position = target_alignment_positions[target_offset] + if qaln[alignment_position] == "-": + continue + query_index = query_start + bisect_left( + query_alignment_positions, alignment_position + ) + if backend == "foldseek" or str(row.query_sequence_source) == "coordinates": + custom_number = ( + resolved_numbers[query_index] + if 0 <= query_index < len(resolved_numbers) + else None + ) + elif str(row.query_sequence_source) == "polymer": + custom_number = query_index + 1 + else: + raise ValueError( + "unknown query sequence source for " + f"{row.structure_id} chain {row.query_chain_asym_id}: " + f"{row.query_sequence_source!r}" + ) + query_numbers.append(int(target_number)) + custom_numbers.append(int(custom_number) if custom_number is not None else -1) + residue_identity.append(qaln[alignment_position] == taln[alignment_position]) + return query_numbers, custom_numbers, pack_residue_identities(residue_identity) + + +def prepare_custom_protein_score_alignments( + protein_hits: Mapping[str, Path], + *, + entries_by_structure: Mapping[str, Any], + output_dir: Path, +) -> dict[str, Path]: + """Write reverse compact alignments for PLINDER-to-custom protein scores.""" + from plinder.data.annotations.get_similarity_scores import ( + get_sequence_similarity_helper, + ) + + unsupported = sorted(set(protein_hits).difference(SEARCH_BACKENDS)) + if unsupported: + raise ValueError(f"unsupported search backends: {unsupported}") + entry_id_by_structure = { + str(structure_id): str(entry.pdb_id) + for structure_id, entry in entries_by_structure.items() + } + if len(entry_id_by_structure) != len(set(entry_id_by_structure.values())): + raise ValueError("custom scoring entries must have distinct entry IDs") + output_dir = Path(output_dir) + output_dir.mkdir(exist_ok=True, parents=True) + outputs: dict[str, Path] = {} + required = { + "structure_id", + "query_chain_asym_id", + "query_sequence_source", + "query_resolved_residue_numbers", + "target_entry", + "target_chain_asym_id", + "target_selected_residue_numbers", + "target_selected_residue_indices", + "qstart", + "tstart", + "qcov", + "tcov", + "fident", + "qaln", + "taln", + } + empty_columns = ( + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ) + for backend, hit_path in protein_hits.items(): + hits = pd.read_parquet(hit_path) + output = output_dir / f"{backend}.parquet" + if hits.empty: + pd.DataFrame( + {column: pd.Series(dtype="string") for column in empty_columns} + ).to_parquet(output, index=False) + outputs[backend] = output + continue + missing = sorted(required.difference(hits.columns)) + if missing: + raise ValueError(f"{backend} custom hit table is missing columns {missing}") + unknown_structures = sorted( + set(hits["structure_id"].astype(str)).difference(entry_id_by_structure) + ) + if unknown_structures: + raise ValueError( + f"{backend} hits reference unknown custom structures: " + f"{unknown_structures}" + ) + custom_entry_ids = hits["structure_id"].astype(str).map(entry_id_by_structure) + hits = hits.loc[ + hits["target_entry"].astype(str).to_numpy() != custom_entry_ids.to_numpy() + ].copy() + if hits.empty: + pd.DataFrame( + {column: pd.Series(dtype="string") for column in empty_columns} + ).to_parquet(output, index=False) + outputs[backend] = output + continue + + selected = [ + _release_positions_for_custom_hit(row, backend=backend) + for row in hits.itertuples(index=False) + ] + custom_entries = hits["structure_id"].astype(str).map(entry_id_by_structure) + release_entries = hits["target_entry"].astype(str).copy() + custom_chains = hits["query_chain_asym_id"].astype(str).copy() + release_chains = hits["target_chain_asym_id"].astype(str).copy() + custom_coverage = hits["qcov"].copy() + hits["query_entry"] = release_entries + hits["target_entry"] = custom_entries + hits["query_chain_mapped"] = release_chains + hits["target_chain_mapped"] = custom_chains + hits["source"] = backend + hits["qcov"] = hits["tcov"] + hits["tcov"] = custom_coverage + hits["query_selected_residue_numbers"] = [value[0] for value in selected] + hits["target_selected_residue_numbers"] = [value[1] for value in selected] + hits["selected_residue_identity_bits"] = [value[2] for value in selected] + hits["seqsim"] = [ + get_sequence_similarity_helper(str(qaln).upper(), str(taln).upper()) + for qaln, taln in zip(hits["qaln"], hits["taln"], strict=True) + ] + hits["fident_qcov"] = hits["fident"] * hits["qcov"] + hits["seqsim_qcov"] = hits["seqsim"] * hits["qcov"] + if backend == "foldseek": + if "lddt" not in hits: + raise ValueError("foldseek custom hit table is missing column lddt") + hits["lddt_qcov"] = hits["lddt"] * hits["qcov"] + hits = hits.drop( + columns=[ + "qaln", + "taln", + "cigar", + "target_selected_residue_indices", + ], + errors="ignore", + ) + leading = list(empty_columns) + hits = hits[leading + [column for column in hits if column not in leading]] + hits = hits.sort_values( + [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + ], + ignore_index=True, + ) + hits.to_parquet(output, index=False, compression="zstd") + outputs[backend] = output + return outputs + + +def run_custom_protein_searches( + *, + query_databases: CustomQueryDatabases, + assets: CustomScoringAssets, + output_dir: Path, + scratch_dir: Path, + config: CustomProteinSearchConfig | None = None, + backends: Iterable[str] = CIF_SEARCH_BACKENDS, + threads: int = 1, +) -> dict[str, Path]: + """Search custom protein chains and write backend-independent hit tables.""" + from plinder.data.annotations.get_similarity_scores import run_alignment + from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + + if threads < 1: + raise ValueError("threads must be positive") + config = config or CustomProteinSearchConfig() + selected = tuple(dict.fromkeys(backends)) + unsupported = sorted(set(selected).difference(SEARCH_BACKENDS)) + if unsupported: + raise ValueError(f"unsupported search backends: {unsupported}") + output_dir = Path(output_dir) + scratch_dir = Path(scratch_dir) + raw_root = output_dir / "raw" + raw_root.mkdir(exist_ok=True, parents=True) + outputs: dict[str, Path] = {} + for backend in selected: + if backend not in assets.search_databases: + raise ValueError(f"custom scoring assets omit {backend}") + bundle = assets.search_databases[backend] + backend_scratch = scratch_dir / backend + backend_scratch.mkdir(exist_ok=True, parents=True) + alignment_config: FoldseekConfig | MMSeqsConfig + if backend == "foldseek": + alignment_config = FoldseekConfig( + evalue=config.evalue_for(backend), + sensitivity=config.sensitivity, + max_seqs=config.max_seqs, + coverage=config.coverage, + min_seq_id=config.min_seq_id, + ) + else: + alignment_config = MMSeqsConfig( + evalue=config.evalue_for(backend), + sensitivity=config.sensitivity, + max_seqs=config.max_seqs, + coverage=config.coverage, + min_seq_id=config.min_seq_id, + ) + output = output_dir / f"{backend}.parquet" + target_bundles = [("base", bundle)] + if backend in assets.overlay_search_databases: + target_bundles.append(("overlay", assets.overlay_search_databases[backend])) + combine = len(target_bundles) > 1 or bool(assets.shadowed_entries) + frames: list[pd.DataFrame] = [] + for label, target_bundle in target_bundles: + raw_prefix = raw_root / ( + backend if label == "base" else f"{backend}_{label}" + ) + search_config = alignment_config + if label == "base" and assets.shadowed_entries: + lookup = Path(f"{bundle.search_target}.lookup") + with lookup.open() as handle: + replaced = sum( + ( + line.split("\t", 2)[1].removeprefix("pdb_0000")[:4] + if backend == "foldseek" + else line.split("\t", 2)[1].split("_", 1)[0] + ) + in assets.shadowed_entries + for line in handle + ) + search_config = replace( + alignment_config, max_seqs=alignment_config.max_seqs + replaced + ) + run_alignment( + aln_type=backend, + query_db=query_databases.databases[backend], + target_db=target_bundle.conversion_target, + search_target_db=target_bundle.search_target, + cluster_alignment_db=target_bundle.cluster_alignments, + search_db=backend_scratch / f"result_{label}", + aln_file=raw_prefix, + alignment_config=search_config, + tmp_dir=backend_scratch / f"tmp_{label}", + remove_tmp=True, + threads=threads, + ) + mapped = output_dir / f"{backend}_{label}.parquet" if combine else output + map_custom_alignment_hits( + raw_alignment=raw_prefix.with_suffix(".parquet"), + backend=backend, + query_databases=query_databases, + alignment_chain_lookup=assets.alignment_chain_lookup, + output_path=mapped, + exclude_target_entries=( + assets.shadowed_entries if label == "base" else () + ), + ) + if combine: + frame = pd.read_parquet(mapped) + frames.append(frame) + mapped.unlink() + if combine: + pd.concat(frames, ignore_index=True).to_parquet(output, index=False) + outputs[backend] = output + return outputs + + +def run_custom_monomer_searches( + *, + query_databases: CustomQueryDatabases, + assets: CustomScoringAssets, + output_dir: Path, + scratch_dir: Path, + config: CustomProteinSearchConfig | None, + backends: Iterable[str], + threads: int, +) -> dict[str, Path]: + """Search protein chains absent from pocket/interface targets.""" + if not assets.monomer_search_databases: + return {} + monomer_assets = replace( + assets, + search_databases=assets.monomer_search_databases, + overlay_search_databases=assets.overlay_monomer_search_databases, + ) + return run_custom_protein_searches( + query_databases=query_databases, + assets=monomer_assets, + output_dir=output_dir, + scratch_dir=scratch_dir, + config=config, + backends=( + backend + for backend in backends + if backend in assets.monomer_search_databases + ), + threads=threads, + ) + + +def write_custom_chain_similarity_scores( + protein_hits: Mapping[str, Path], + *, + output_path: Path, + chain_manifest: Path | None = None, + monomer_hits: Mapping[str, Path] | None = None, +) -> Path: + """Write direct custom-to-PLINDER protein-chain alignment scores. + + Coverage and similarity values use integer percentages, as in the release + protein similarity table. Each alignment remains a separate row. + """ + from plinder.data.annotations.get_similarity_scores import ( + get_sequence_similarity_helper, + ) + + columns = [ + "sequence_id", + "query_id", + "query_chain_id", + "structure_id", + "query_chain_asym_id", + "target_entry", + "target_chain_asym_id", + "source", + "qcov", + "tcov", + "fident", + "seqsim", + "lddt", + ] + frames = [] + for backend, path in [*protein_hits.items(), *(monomer_hits or {}).items()]: + hits = pd.read_parquet(path) + if hits.empty: + continue + required = set(columns).difference({"sequence_id", "seqsim", "lddt"}) | { + "qaln", + "taln", + } + if backend == "foldseek": + required.add("lddt") + missing = sorted(required.difference(hits.columns)) + if missing: + raise ValueError(f"{backend} custom hit table is missing columns {missing}") + scores = hits[[column for column in columns if column in hits]].copy() + scores["seqsim"] = [ + get_sequence_similarity_helper(str(query).upper(), str(target).upper()) + for query, target in zip(hits["qaln"], hits["taln"], strict=True) + ] + if "lddt" not in scores: + scores["lddt"] = pd.NA + for column in ("qcov", "tcov", "fident", "seqsim", "lddt"): + scores[column] = ( + np.floor(pd.to_numeric(scores[column], errors="coerce") * 100 + 0.5) + .clip(0, 100) + .astype("UInt8") + ) + frames.append(scores) + result = ( + pd.concat(frames, ignore_index=True) + if frames + else pd.DataFrame(columns=columns) + ) + if chain_manifest is not None: + manifest = pd.read_parquet(chain_manifest, columns=["query_id", "sequence_id"]) + if manifest["query_id"].duplicated().any(): + raise ValueError("query chain manifest contains duplicate query IDs") + result = result.drop(columns="sequence_id", errors="ignore") + result = result.merge( + manifest, on="query_id", how="left", validate="many_to_one" + ) + if result["sequence_id"].isna().any(): + raise ValueError("custom chain scores contain unknown query IDs") + else: + result["sequence_id"] = pd.NA + result = result[columns] + output_path = Path(output_path) + output_path.parent.mkdir(parents=True, exist_ok=True) + result.to_parquet(output_path, index=False, compression="zstd") + return output_path + + +def _target_entry_ids(score_alignments: Mapping[str, Path]) -> set[str]: + target_ids: set[str] = set() + for path in score_alignments.values(): + frame = pd.read_parquet(path, columns=["target_entry"]) + target_ids.update(frame["target_entry"].dropna().astype(str)) + return target_ids + + +def _query_entry_ids(score_alignments: Mapping[str, Path]) -> set[str]: + query_ids: set[str] = set() + for path in score_alignments.values(): + frame = pd.read_parquet(path, columns=["query_entry"]) + query_ids.update(frame["query_entry"].dropna().astype(str)) + return query_ids + + +def _load_release_entry_views( + assets: CustomScoringAssets, + *, + pdb_ids: Iterable[str], +) -> dict[str, Any]: + from plinder.core.scores.entries import entry_views_from_df + + selected = sorted(set(map(str, pdb_ids))) + if not selected: + return {} + annotation = pd.read_parquet( + assets.annotation_table, + filters=[("entry_pdb_id", "in", selected)], + ) + entry_chains = pd.read_parquet( + assets.entry_chains, + filters=[("entry_pdb_id", "in", selected)], + ) + interfaces = pd.read_parquet( + assets.interface_annotations, + filters=[("entry_pdb_id", "in", selected)], + ) + return entry_views_from_df( + annotation, + entry_chains=entry_chains, + interface_annotations=interfaces, + ) + + +def _custom_ligand_sdf_resolver( + *, + query_entry_ids: set[str], + query_ligand_root: Path, + assets: CustomScoringAssets, + extracted_target_root: Path, + data_dir: Path | None, +) -> Any: + """Return an SDF resolver that opens target archives only when called.""" + archive_cache = dict(assets.ligand_archives) + packed_sdf_cache: dict[str, dict[tuple[str, str], bytes]] = {} + cache_lock = Lock() + + def resolve(ligand: Any) -> Path | None: + pdb_id = str(ligand.pdb_id) + asym_id = str(ligand.asym_id) + if pdb_id in query_entry_ids: + custom_path = query_ligand_root / pdb_id / "ligand_files" / f"{asym_id}.sdf" + return custom_path if custom_path.is_file() else None + + if data_dir is not None: + raw_path = ( + Path(data_dir) + / "raw_entries" + / _pdb_shard(pdb_id) + / pdb_id + / "ligand_files" + / f"{asym_id}.sdf" + ) + if raw_path.is_file(): + return raw_path + extracted = extracted_target_root / pdb_id / "ligand_files" / f"{asym_id}.sdf" + if extracted.is_file(): + return extracted + + shard = _pdb_shard(pdb_id) + with cache_lock: + if extracted.is_file(): + return extracted + if shard not in packed_sdf_cache: + archive = archive_cache.get(shard) + if archive is None: + archive = _release_file( + "ligand_archive", + data_dir=data_dir, + description=f"canonical ligand archive for shard {shard}", + shard=shard, + ) + archive_cache[shard] = archive + packed = pd.read_parquet( + archive, + columns=["pdb_id", "ligand_asym_id", "sdf"], + ) + packed_sdf_cache[shard] = { + (str(row.pdb_id), str(row.ligand_asym_id)): bytes(row.sdf) + for row in packed.itertuples(index=False) + } + sdf = packed_sdf_cache[shard].get((pdb_id, asym_id)) + if sdf is None: + LOG.warning( + "canonical ligand archive has no row for %s/%s", + pdb_id, + asym_id, + ) + return None + extracted.parent.mkdir(exist_ok=True, parents=True) + temporary = extracted.with_suffix(".tmp.sdf") + temporary.write_bytes(sdf) + temporary.replace(extracted) + return extracted + + return resolve + + +def calculate_custom_protein_similarity_scores( + protein_score_alignments: Mapping[str, Path], + *, + assets: CustomScoringAssets, + work_dir: Path, + plinder_system_ids: Iterable[str] | None = None, + custom_chain_ids: Iterable[str] | None = None, + output_path: Path | None = None, +) -> pd.DataFrame: + """Score PLINDER receptors and ligand pockets against custom protein chains.""" + from plinder.core.utils.schemas import PROTEIN_SIMILARITY_SCHEMA + from plinder.data.annotations.get_similarity_scores import Scorer + + entries = _load_release_entry_views( + assets, + pdb_ids=_query_entry_ids(protein_score_alignments), + ) + work_dir = Path(work_dir) + work_dir.mkdir(exist_ok=True, parents=True) + scorer = Scorer( + entries=entries, + source_to_full_db_file={}, + db_dir=work_dir, + scores_dir=work_dir, + include_pli_fident=True, + ) + selected_plinder_systems = ( + set(map(str, plinder_system_ids)) if plinder_system_ids is not None else None + ) + selected_custom_chains = ( + set(map(str, custom_chain_ids)) if custom_chain_ids is not None else None + ) + source_to_alignment = { + f"apo_{backend}": path for backend, path in protein_score_alignments.items() + } + alignments = scorer.load_alignments( + source_to_aln_file=source_to_alignment, + search_db="apo", + ) + alignments_by_query_entry = ( + { + str(entry_id): group.droplevel("query_entry") + for entry_id, group in alignments.groupby(level="query_entry", sort=False) + } + if not alignments.empty + else {} + ) + frames: list[pd.DataFrame] = [] + for entry_id in sorted(entries): + query_entry_alignments = alignments_by_query_entry.get(entry_id) + if query_entry_alignments is None: + continue + frame = scorer.aggregate_scores( + entry_id, + search_db="apo", + source_to_aln_file=source_to_alignment, + query_entry_alignments=query_entry_alignments, + query_system_ids=selected_plinder_systems, + target_system_ids=selected_custom_chains, + ) + if frame is not None and not frame.empty: + frames.append(frame) + result = ( + pd.concat(frames, ignore_index=True) + if frames + else pd.DataFrame(columns=PROTEIN_SIMILARITY_SCHEMA.names) + ) + if not result.empty: + result = result.sort_values( + [ + "similarity", + "query_system", + "query_ligand_id", + "target_system", + ], + ascending=[False, True, True, True], + ignore_index=True, + ) + if output_path is not None: + output_path = Path(output_path) + output_path.parent.mkdir(exist_ok=True, parents=True) + result.to_parquet(output_path, index=False, compression="zstd") + return result + + +def write_custom_aligned_pocket_residues( + protein_score_alignments: Mapping[str, Path], + *, + protein_scores: Path, + assets: CustomScoringAssets, + output_path: Path, +) -> Path: + """Write residue pairs supporting custom-chain pocket identity scores.""" + columns = [ + "plinder_system_id", + "plinder_ligand_id", + "plinder_entry_id", + "plinder_chain_instance", + "plinder_chain_asym_id", + "plinder_residue_number", + "custom_structure_id", + "custom_chain_asym_id", + "custom_residue_number", + "residue_identical", + "source", + ] + scores = pd.read_parquet( + protein_scores, + columns=[ + "query_system", + "query_ligand_id", + "target_system", + "protein_mapping", + "source", + "metric", + ], + ) + pocket_scores = scores.loc[ + scores["metric"].astype(str).eq("pocket_fident"), + [ + "query_system", + "query_ligand_id", + "target_system", + "protein_mapping", + "source", + ], + ].drop_duplicates() + accepted: set[tuple[str, str, str, str, str, str]] = set() + for score in pocket_scores.itertuples(index=False): + if not isinstance(score.protein_mapping, str): + continue + score_sources = ( + tuple(protein_score_alignments) + if str(score.source) == "both" + else (str(score.source),) + ) + for pair in score.protein_mapping.split(";"): + if ":" not in pair: + continue + release_instance, custom_instance = pair.split(":", maxsplit=1) + release_chain = release_instance.split(".", maxsplit=1)[-1] + custom_chain = custom_instance.split(".", maxsplit=1)[-1] + for source in score_sources: + accepted.add( + ( + str(score.query_system), + str(score.query_ligand_id), + str(score.target_system), + source, + release_chain, + custom_chain, + ) + ) + if not accepted: + result = pd.DataFrame(columns=columns) + else: + entries = _load_release_entry_views( + assets, + pdb_ids=_query_entry_ids(protein_score_alignments), + ) + pocket_membership: dict[tuple[str, str, int], list[tuple[str, str, str]]] = {} + for entry_id, entry in entries.items(): + for system in entry.systems.values(): + for ligand in system.ligands.values(): + if not ligand.is_proper: + continue + for ( + instance_chain, + number_to_index, + ) in ligand.pocket_residue_number_to_index.items(): + asym_id = instance_chain.split(".", maxsplit=1)[-1] + for residue_number in number_to_index: + pocket_membership.setdefault( + (str(entry_id), asym_id, int(residue_number)), [] + ).append( + ( + str(system.id), + str(ligand.id), + str(instance_chain), + ) + ) + + rows: list[dict[str, Any]] = [] + for backend, alignment_path in protein_score_alignments.items(): + alignments = pd.read_parquet(alignment_path) + for row in alignments.itertuples(index=False): + release_entry = str(row.query_entry) + release_chain = str(row.query_chain_mapped) + custom_entry = str(row.target_entry) + custom_chain = str(row.target_chain_mapped) + target_system = f"{custom_entry}_{custom_chain}" + release_numbers = _int_values( + row.query_selected_residue_numbers, + column="query_selected_residue_numbers", + ) + custom_numbers = _int_values( + row.target_selected_residue_numbers, + column="target_selected_residue_numbers", + ) + if len(release_numbers) != len(custom_numbers): + raise ValueError( + "custom pocket residue alignment columns have different " + f"lengths for {release_entry} chain {release_chain}" + ) + identities = unpack_residue_identities( + row.selected_residue_identity_bits, len(release_numbers) + ) + for release_number, custom_number, identical in zip( + release_numbers, + custom_numbers, + identities, + strict=True, + ): + for system_id, ligand_id, instance_chain in pocket_membership.get( + (release_entry, release_chain, release_number), [] + ): + if ( + system_id, + ligand_id, + target_system, + backend, + release_chain, + custom_chain, + ) not in accepted: + continue + rows.append( + { + "plinder_system_id": system_id, + "plinder_ligand_id": ligand_id, + "plinder_entry_id": release_entry, + "plinder_chain_instance": instance_chain, + "plinder_chain_asym_id": release_chain, + "plinder_residue_number": release_number, + "custom_structure_id": custom_entry, + "custom_chain_asym_id": custom_chain, + "custom_residue_number": ( + custom_number if custom_number >= 0 else pd.NA + ), + "residue_identical": bool(identical), + "source": backend, + } + ) + result = pd.DataFrame.from_records(rows, columns=columns) + if not result.empty: + result = result.drop_duplicates().sort_values( + [ + "custom_structure_id", + "custom_chain_asym_id", + "plinder_system_id", + "plinder_ligand_id", + "source", + "plinder_chain_instance", + "plinder_residue_number", + ], + ignore_index=True, + ) + result["plinder_residue_number"] = result["plinder_residue_number"].astype("Int64") + result["custom_residue_number"] = result["custom_residue_number"].astype("Int64") + result["residue_identical"] = result["residue_identical"].astype("boolean") + output_path = Path(output_path) + output_path.parent.mkdir(exist_ok=True, parents=True) + result.to_parquet(output_path, index=False, compression="zstd") + return output_path + + +def write_custom_sequence_link_tables( + *, + protein_scores: Path, + chain_manifest: Path, + annotation_table: Path, + output_path: Path, + best_output_path: Path, +) -> tuple[Path, Path]: + """Attach sequence IDs and ligand chemistry to pocket-identity scores.""" + manifest = pd.read_parquet( + chain_manifest, + columns=[ + "structure_id", + "chain_asym_id", + "sequence_id", + "sequence_length", + ], + ) + manifest["target_system"] = ( + manifest["structure_id"].astype(str) + + "_" + + manifest["chain_asym_id"].astype(str) + ) + target_map = manifest[ + ["target_system", "sequence_id", "sequence_length"] + ].drop_duplicates() + if target_map.duplicated("target_system").any(): + raise ValueError("sequence manifest has ambiguous target-system IDs") + + scores = pd.read_parquet(protein_scores) + score_identity_columns = [ + "query_system", + "query_ligand_id", + "target_system", + "protein_mapping", + "protein_mapper", + "source", + ] + score_pair_columns = [ + "query_system", + "query_ligand_id", + "target_system", + ] + pocket = scores.loc[ + scores["metric"].astype(str).eq("pocket_fident"), + [ + *score_identity_columns, + "similarity", + ], + ].copy() + pli = scores.loc[ + scores["metric"].astype(str).eq("pli_fident"), + [*score_pair_columns, "similarity"], + ].rename(columns={"similarity": "pli_fident"}) + if pli.duplicated(score_pair_columns).any(): + raise ValueError("protein scores contain duplicate PLI identity rows") + pocket = pocket.merge( + pli, + on=score_pair_columns, + how="left", + validate="one_to_one", + ) + pocket = pocket.merge( + target_map, + on="target_system", + how="left", + validate="many_to_one", + ) + if pocket["sequence_id"].isna().any(): + missing = pocket.loc[pocket["sequence_id"].isna(), "target_system"].unique() + raise ValueError(f"protein scores reference unknown sequences: {missing[:10]}") + + chemistry_columns = [ + "system_id", + "ligand_id", + "ligand_ccd_code", + "ligand_unique_ccd_code", + "ligand_smiles", + ] + scored_pairs = ( + pocket[["query_system", "query_ligand_id"]] + .drop_duplicates() + .rename( + columns={ + "query_system": "system_id", + "query_ligand_id": "ligand_id", + } + ) + ) + scored_system_ids = scored_pairs["system_id"].astype(str).drop_duplicates().tolist() + chemistry = ( + pd.read_parquet( + annotation_table, + columns=chemistry_columns, + filters=[("system_id", "in", scored_system_ids)], + ).drop_duplicates() + if scored_system_ids + else pd.DataFrame(columns=chemistry_columns) + ) + chemistry = chemistry.merge( + scored_pairs, + on=["system_id", "ligand_id"], + how="inner", + validate="many_to_one", + ) + if chemistry.duplicated(["system_id", "ligand_id"]).any(): + raise ValueError("release annotation has conflicting ligand chemistry rows") + pocket = pocket.merge( + chemistry, + left_on=["query_system", "query_ligand_id"], + right_on=["system_id", "ligand_id"], + how="left", + validate="many_to_one", + indicator="_chemistry_merge", + ) + missing_chemistry = pocket["_chemistry_merge"].ne("both") + if missing_chemistry.any(): + missing = pocket.loc[ + missing_chemistry, ["query_system", "query_ligand_id"] + ].drop_duplicates() + raise ValueError( + "release annotation has no row for scored PLINDER ligands: " + f"{missing.head(10).to_dict('records')}" + ) + pocket["plinder_pdb_id"] = ( + pocket["query_system"].astype(str).str.split("__", n=1).str[0] + ) + pocket = pocket.rename( + columns={ + "query_system": "plinder_system_id", + "query_ligand_id": "plinder_ligand_id", + "similarity": "pocket_fident", + "ligand_ccd_code": "plinder_ligand_ccd_code", + "ligand_unique_ccd_code": "plinder_ligand_unique_ccd_code", + "ligand_smiles": "plinder_ligand_smiles", + } + ).drop(columns=["system_id", "ligand_id", "target_system", "_chemistry_merge"]) + link_columns = [ + "sequence_id", + "sequence_length", + "plinder_pdb_id", + "plinder_system_id", + "plinder_ligand_id", + "pocket_fident", + "pli_fident", + "protein_mapping", + "protein_mapper", + "source", + "plinder_ligand_ccd_code", + "plinder_ligand_unique_ccd_code", + "plinder_ligand_smiles", + ] + pocket = pocket[link_columns].sort_values( + ["sequence_id", "pocket_fident", "plinder_pdb_id", "plinder_ligand_id"], + ascending=[True, False, True, True], + ignore_index=True, + ) + output_path = Path(output_path) + best_output_path = Path(best_output_path) + output_path.parent.mkdir(exist_ok=True, parents=True) + pocket.to_parquet(output_path, index=False, compression="zstd") + + best_hits = pocket.drop_duplicates("sequence_id", keep="first") + best = manifest[["sequence_id", "sequence_length"]].merge( + best_hits.drop(columns="sequence_length"), + on="sequence_id", + how="left", + validate="one_to_one", + ) + best = best[link_columns] + best.to_parquet(best_output_path, index=False, compression="zstd") + return output_path, best_output_path + + +def add_sequence_ids_to_aligned_pocket_residues( + aligned_pocket_residues: Path, + *, + chain_manifest: Path, +) -> Path: + """Add original FASTA identifiers to sequence-query residue mappings.""" + path = Path(aligned_pocket_residues) + residues = pd.read_parquet(path) + identifiers = pd.read_parquet( + chain_manifest, + columns=["structure_id", "sequence_id"], + ).drop_duplicates() + if identifiers.duplicated("structure_id").any(): + raise ValueError("sequence manifest has ambiguous structure IDs") + residues = residues.merge( + identifiers, + left_on="custom_structure_id", + right_on="structure_id", + how="left", + validate="many_to_one", + ).drop(columns="structure_id") + if not residues.empty and residues["sequence_id"].isna().any(): + missing = residues.loc[ + residues["sequence_id"].isna(), "custom_structure_id" + ].unique() + raise ValueError( + f"residue mappings reference unknown sequences: {missing[:10]}" + ) + leading = ["sequence_id"] + residues = residues[ + leading + [column for column in residues if column not in leading] + ] + temporary = path.with_suffix(".tmp.parquet") + residues.to_parquet(temporary, index=False, compression="zstd") + temporary.replace(path) + return path + + +def score_custom_sequence_file( + sequence_fasta: Path, + *, + work_dir: Path, + scratch_dir: Path | None = None, + data_dir: Path | None = None, + search_config: CustomProteinSearchConfig | None = None, + backends: Iterable[str] = SEQUENCE_SEARCH_BACKENDS, + plinder_entry_ids: Iterable[str] | None = None, + threads: int = 1, + store_aligned_pocket_residues: bool = False, + include_monomers: bool = False, +) -> CustomSequenceScoringResult: + """Search protein sequences and score PLINDER ligand-pocket identity. + + ``plinder_entry_ids`` builds a small MMseqs target from the scoreable + receptor and interface chains in the selected release entries instead of + fetching the complete search database. This bounded mode currently requires + ``backends=("mmseqs",)``. + """ + selected_backends = tuple(dict.fromkeys(backends)) + if not selected_backends: + raise ValueError("at least one sequence search backend is required") + unsupported = sorted(set(selected_backends).difference(SEQUENCE_SEARCH_BACKENDS)) + if unsupported: + raise ValueError( + f"unsupported sequence search backends: {unsupported}; " + f"expected a subset of {SEQUENCE_SEARCH_BACKENDS}" + ) + work_dir = Path(work_dir) + work_dir.mkdir(exist_ok=True, parents=True) + selected_plinder_entries = _plinder_entry_subset(plinder_entry_ids) + query_inputs = write_custom_sequence_query_files( + Path(sequence_fasta), + work_dir=work_dir, + ) + query_databases = create_custom_query_databases( + query_inputs, + work_dir=work_dir, + backends=selected_backends, + threads=threads, + ) + assets = _resolve_workflow_assets( + data_dir=data_dir, + backends=selected_backends, + plinder_entry_ids=selected_plinder_entries, + work_dir=work_dir, + threads=threads, + include_monomers=include_monomers, + ) + protein_hits = run_custom_protein_searches( + query_databases=query_databases, + assets=assets, + output_dir=work_dir / "protein_hits", + scratch_dir=( + Path(scratch_dir) if scratch_dir is not None else work_dir / "scratch" + ), + config=search_config, + backends=selected_backends, + threads=threads, + ) + monomer_hits = run_custom_monomer_searches( + query_databases=query_databases, + assets=assets, + output_dir=work_dir / "monomer_hits", + scratch_dir=( + Path(scratch_dir) if scratch_dir is not None else work_dir / "scratch" + ) + / "monomer", + config=search_config, + backends=selected_backends, + threads=threads, + ) + chain_similarity_scores = write_custom_chain_similarity_scores( + protein_hits, + output_path=work_dir / "chain_similarity_scores.parquet", + chain_manifest=query_inputs.chain_manifest, + monomer_hits=monomer_hits, + ) + manifest = pd.read_parquet(query_inputs.chain_manifest) + entries_by_structure = { + str(structure_id): _SequenceEntry(pdb_id=str(structure_id)) + for structure_id in manifest["structure_id"] + } + protein_score_alignments = prepare_custom_protein_score_alignments( + protein_hits, + entries_by_structure=entries_by_structure, + output_dir=work_dir / "protein_score_alignments", + ) + protein_score_path = work_dir / "protein_scores.parquet" + calculate_custom_protein_similarity_scores( + protein_score_alignments, + assets=assets, + work_dir=work_dir / "protein_score_work", + output_path=protein_score_path, + ) + aligned_pocket_residue_path = ( + work_dir / "aligned_pocket_residues.parquet" + if store_aligned_pocket_residues + else None + ) + if aligned_pocket_residue_path is not None: + write_custom_aligned_pocket_residues( + protein_score_alignments, + protein_scores=protein_score_path, + assets=assets, + output_path=aligned_pocket_residue_path, + ) + add_sequence_ids_to_aligned_pocket_residues( + aligned_pocket_residue_path, + chain_manifest=query_inputs.chain_manifest, + ) + sequence_links, best_sequence_links = write_custom_sequence_link_tables( + protein_scores=protein_score_path, + chain_manifest=query_inputs.chain_manifest, + annotation_table=assets.annotation_table, + output_path=work_dir / "sequence_links.parquet", + best_output_path=work_dir / "best_sequence_links.parquet", + ) + return CustomSequenceScoringResult( + query_inputs=query_inputs, + query_databases=query_databases, + protein_hits=protein_hits, + chain_similarity_scores=chain_similarity_scores, + protein_score_alignments=protein_score_alignments, + protein_scores=protein_score_path, + aligned_pocket_residues=aligned_pocket_residue_path, + sequence_links=sequence_links, + best_sequence_links=best_sequence_links, + ) + + +def calculate_custom_similarity_scores( + score_alignments: Mapping[str, Path], + *, + annotations: CustomStructureAnnotations, + assets: CustomScoringAssets, + work_dir: Path, + include_shape: bool = True, + shape_score_threads: int = 1, + target_system_ids: Iterable[str] | None = None, + target_ligand_ids: Iterable[str] | None = None, + data_dir: Path | None = None, + output_path: Path | None = None, +) -> pd.DataFrame: + """Calculate directed ligand-pocket scores from custom structures.""" + from plinder.core.utils.schemas import PROTEIN_SIMILARITY_SCHEMA + from plinder.data.annotations.get_similarity_scores import Scorer + + query_entries = { + str(entry.pdb_id): entry for entry in annotations.entries_by_structure.values() + } + target_entries = _load_release_entry_views( + assets, + pdb_ids=_target_entry_ids(score_alignments).difference(query_entries), + ) + entries = {**target_entries, **query_entries} + work_dir = Path(work_dir) + work_dir.mkdir(exist_ok=True, parents=True) + scorer = Scorer( + entries=entries, + source_to_full_db_file={}, + db_dir=work_dir, + scores_dir=work_dir, + ligand_sdf_resolver=_custom_ligand_sdf_resolver( + query_entry_ids=set(query_entries), + query_ligand_root=annotations.ligand_sdf_root, + assets=assets, + extracted_target_root=work_dir / "target_ligands", + data_dir=data_dir, + ), + shape_score_threads=shape_score_threads, + include_pli_fident=True, + ) + selected_systems = ( + set(map(str, target_system_ids)) if target_system_ids is not None else None + ) + selected_ligands = ( + set(map(str, target_ligand_ids)) if target_ligand_ids is not None else None + ) + source_to_alignment = { + f"holo_{backend}": path for backend, path in score_alignments.items() + } + frames: list[pd.DataFrame] = [] + for query_entry_id, query_entry in query_entries.items(): + if not query_entry.systems: + continue + frame = scorer.aggregate_scores( + query_entry_id, + search_db="holo", + data_dir=work_dir if include_shape else None, + source_to_aln_file=source_to_alignment, + target_system_ids=selected_systems, + target_ligand_ids=selected_ligands, + include_holo_protein_scores=True, + ) + if frame is not None and not frame.empty: + frames.append(frame) + result = ( + pd.concat(frames, ignore_index=True) + if frames + else pd.DataFrame(columns=PROTEIN_SIMILARITY_SCHEMA.names) + ) + if not result.empty: + result = result.sort_values( + [ + "similarity", + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + ], + ascending=[False, True, True, True, True], + ignore_index=True, + ) + if output_path is not None: + output_path = Path(output_path) + output_path.parent.mkdir(exist_ok=True, parents=True) + result.to_parquet(output_path, index=False, compression="zstd") + return result + + +def calculate_custom_interface_similarity_scores( + score_alignments: Mapping[str, Path], + *, + annotations: CustomStructureAnnotations, + assets: CustomScoringAssets, + target_interface_ids: Iterable[str] | None = None, + output_path: Path | None = None, +) -> pd.DataFrame: + """Calculate directed protein-interface coverage from custom structures.""" + from plinder.core.scores.reconstruct import ( + calculate_interface_similarity_scores, + ) + + query_entry_ids = { + str(entry.pdb_id) for entry in annotations.entries_by_structure.values() + } + target_entries = _load_release_entry_views( + assets, + pdb_ids=_target_entry_ids(score_alignments).difference(query_entry_ids), + ) + query_interfaces = { + interface_id: interface + for entry in annotations.entries_by_structure.values() + for interface_id, interface in entry.interfaces.items() + } + target_interfaces = { + interface_id: interface + for entry in target_entries.values() + for interface_id, interface in entry.interfaces.items() + } + if target_interface_ids is not None: + selected = set(map(str, target_interface_ids)) + missing = selected.difference(target_interfaces) + if missing: + raise KeyError(f"unknown target interface system IDs: {sorted(missing)}") + target_interfaces = { + interface_id: target_interfaces[interface_id] for interface_id in selected + } + alignment_frames = [pd.read_parquet(path) for path in score_alignments.values()] + alignments = ( + pd.concat(alignment_frames, ignore_index=True) + if alignment_frames + else pd.DataFrame() + ) + result = calculate_interface_similarity_scores( + alignments, + query_interfaces=query_interfaces, + target_interfaces=target_interfaces, + ) + if output_path is not None: + output_path = Path(output_path) + output_path.parent.mkdir(exist_ok=True, parents=True) + result.to_parquet(output_path, index=False, compression="zstd") + return result + + +def score_custom_cif_files( + cif_files: Iterable[Path], + *, + work_dir: Path, + scratch_dir: Path | None = None, + data_dir: Path | None = None, + structure_mode: Literal["as_is", "pdb"] = "as_is", + assembly_ids: Iterable[str] | None = None, + ligand_smiles_dict: Mapping[str, str] | None = None, + ligand_ccd_code_dict: Mapping[str, str] | None = None, + include_ligands: bool | None = True, + include_interfaces: bool | None = True, + include_shape: bool = True, + interface_annotate_prodigy: bool = True, + search_config: CustomProteinSearchConfig | None = None, + backends: Iterable[str] = CIF_SEARCH_BACKENDS, + plinder_entry_ids: Iterable[str] | None = None, + threads: int = 1, + shape_score_threads: int = 1, + store_aligned_pocket_residues: bool = False, + include_monomers: bool = False, +) -> CustomScoringResult: + """Run custom-CIF annotation, protein search, and PLINDER scoring. + + Unknown component IDs such as ``LIG`` can be assigned chemistry with + either ``ligand_smiles_dict`` or ``ligand_ccd_code_dict``. The resulting + bond-aware SDFs are used as the query conformers for shape, color, and + SuCOS scores. Target ligand archives are first opened after a positive + pocket match, and each required archive shard is read at most once. + + The returned object points to the written custom annotation tables, + backend hit tables, compact score alignments, and the final protein, + ligand, and/or interface score parquet files under ``work_dir``. Protein + scores use each PLINDER ligand pocket as the directed query and each + custom protein chain as a ligand-free target, so ``include_ligands=False`` + still yields protein metrics and ``pocket_fident``. Passing ``None`` for + ligand or interface inclusion annotates that feature and emits its score + table only when the custom structures contain a proper ligand or protein + interface, respectively. ``plinder_entry_ids`` builds a small MMseqs target + from scoreable receptor and interface chains in selected release entries + rather than fetching the complete search database; this bounded mode + currently requires ``backends=("mmseqs",)``. + """ + sources = tuple(Path(path) for path in cif_files) + if not sources: + raise ValueError("at least one custom mmCIF is required") + work_dir = Path(work_dir) + work_dir.mkdir(exist_ok=True, parents=True) + selected_plinder_entries = _plinder_entry_subset(plinder_entry_ids) + selected_backends = tuple(dict.fromkeys(backends)) + if not selected_backends: + raise ValueError("at least one custom search backend is required") + requested_assemblies = ( + tuple(str(value) for value in assembly_ids) + if assembly_ids is not None and not isinstance(assembly_ids, str) + else assembly_ids + ) + annotate_ligands = include_ligands is not False + annotate_interfaces = include_interfaces is not False + annotations = annotate_custom_cif_files( + sources, + work_dir=work_dir, + structure_mode=structure_mode, + assembly_ids=requested_assemblies, + ligand_smiles_dict=ligand_smiles_dict, + ligand_ccd_code_dict=ligand_ccd_code_dict, + include_ligands=annotate_ligands, + include_interfaces=annotate_interfaces, + interface_annotate_prodigy=interface_annotate_prodigy, + data_dir=data_dir, + ) + query_inputs = write_custom_query_files( + sources, + work_dir=work_dir, + structure_mode=structure_mode, + assembly_ids=requested_assemblies, + ) + query_databases = create_custom_query_databases( + query_inputs, + work_dir=work_dir, + backends=selected_backends, + threads=threads, + ) + assets = _resolve_workflow_assets( + data_dir=data_dir, + backends=selected_backends, + plinder_entry_ids=selected_plinder_entries, + work_dir=work_dir, + threads=threads, + include_monomers=include_monomers, + ) + protein_hits = run_custom_protein_searches( + query_databases=query_databases, + assets=assets, + output_dir=work_dir / "protein_hits", + scratch_dir=( + Path(scratch_dir) if scratch_dir is not None else work_dir / "scratch" + ), + config=search_config, + backends=selected_backends, + threads=threads, + ) + monomer_hits = run_custom_monomer_searches( + query_databases=query_databases, + assets=assets, + output_dir=work_dir / "monomer_hits", + scratch_dir=( + Path(scratch_dir) if scratch_dir is not None else work_dir / "scratch" + ) + / "monomer", + config=search_config, + backends=selected_backends, + threads=threads, + ) + chain_similarity_scores = write_custom_chain_similarity_scores( + protein_hits, + output_path=work_dir / "chain_similarity_scores.parquet", + monomer_hits=monomer_hits, + ) + score_alignments = prepare_custom_score_alignments( + protein_hits, + entries_by_structure=annotations.entries_by_structure, + output_dir=work_dir / "score_alignments", + ) + protein_score_alignments = prepare_custom_protein_score_alignments( + protein_hits, + entries_by_structure=annotations.entries_by_structure, + output_dir=work_dir / "protein_score_alignments", + ) + protein_score_path = work_dir / "protein_scores.parquet" + calculate_custom_protein_similarity_scores( + protein_score_alignments, + assets=assets, + work_dir=work_dir / "protein_score_work", + output_path=protein_score_path, + ) + aligned_pocket_residue_path = ( + work_dir / "aligned_pocket_residues.parquet" + if store_aligned_pocket_residues + else None + ) + if aligned_pocket_residue_path is not None: + write_custom_aligned_pocket_residues( + protein_score_alignments, + protein_scores=protein_score_path, + assets=assets, + output_path=aligned_pocket_residue_path, + ) + has_proper_ligands = any( + ligand.is_proper + for entry in annotations.entries_by_structure.values() + for system in entry.systems.values() + for ligand in system.ligands.values() + ) + score_ligands = include_ligands is True or ( + include_ligands is None and has_proper_ligands + ) + ligand_score_path = work_dir / "ligand_scores.parquet" if score_ligands else None + if ligand_score_path is not None: + calculate_custom_similarity_scores( + score_alignments, + annotations=annotations, + assets=assets, + work_dir=work_dir / "score_work", + include_shape=include_shape, + shape_score_threads=shape_score_threads, + data_dir=data_dir, + output_path=ligand_score_path, + ) + has_interfaces = any( + entry.interfaces for entry in annotations.entries_by_structure.values() + ) + score_interfaces = include_interfaces is True or ( + include_interfaces is None and has_interfaces + ) + interface_score_path = ( + work_dir / "interface_scores.parquet" if score_interfaces else None + ) + if interface_score_path is not None: + calculate_custom_interface_similarity_scores( + score_alignments, + annotations=annotations, + assets=assets, + output_path=interface_score_path, + ) + return CustomScoringResult( + annotations=annotations, + query_inputs=query_inputs, + query_databases=query_databases, + protein_hits=protein_hits, + chain_similarity_scores=chain_similarity_scores, + score_alignments=score_alignments, + protein_score_alignments=protein_score_alignments, + protein_scores=protein_score_path, + aligned_pocket_residues=aligned_pocket_residue_path, + ligand_scores=ligand_score_path, + interface_scores=interface_score_path, + ) diff --git a/src/plinder/core/scores/entries.py b/src/plinder/core/scores/entries.py new file mode 100644 index 000000000..c1a135792 --- /dev/null +++ b/src/plinder/core/scores/entries.py @@ -0,0 +1,730 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Lightweight entry/system/chain views loaded from the index parquet. + +Consumed by similarity scoring. +""" + +from __future__ import annotations + +from collections import Counter, defaultdict +from collections.abc import Iterable as IterableABC +from dataclasses import dataclass, field +from functools import cached_property +from pathlib import Path +from typing import Any, Iterable + +import pandas as pd +import pyarrow.parquet as pq + +from plinder.core.index.query import query_table +from plinder.core.utils.log import setup_logger + +LOG = setup_logger(__name__) + + +@dataclass(frozen=True) +class ChainView: + asym_id: str # label_asym_id (e.g. "A") + auth_id: str # auth_asym_id (e.g. "A") + length: int # SEQRES length + entity_id: str = "" + chain_type: str = "polypeptide(L)" + holo: bool = True + uniprot_ids: tuple[str, ...] = () + + @property + def is_polypeptide(self) -> bool: + return "polypeptide" in self.chain_type.lower() + + @property + def receptor_type(self) -> str: + """Receptor polymer category derived from the CIF chain type.""" + chain_type = self.chain_type.lower() + components = [] + if "polypeptide" in chain_type: + components.append("protein") + if "polydeoxyribonucleotide" in chain_type: + components.append("dna") + if "polyribonucleotide" in chain_type: + components.append("rna") + return "+".join(components) or "other" + + +@dataclass +class LigandView: + """Ligand-level annotations needed by pairwise similarity scoring.""" + + id: str + pdb_id: str + system_id: str + instance_chain: str + asym_id: str + is_proper: bool + protein_chains_asym_id: list[str] # protein-only receptor instance chains + num_pocket_residues: int + num_interactions: int + num_unique_interactions: int + is_shape_comparable: bool | None = None + # receptor instance_chain -> {residue_number: residue_index} + pocket_residue_number_to_index: dict[str, dict[int, int]] = field( + default_factory=dict + ) + # receptor instance_chain -> {residue_number: Counter[interaction_type]} + interactions_counter: dict[str, dict[int, Counter[str]]] = field( + default_factory=dict + ) + + +@dataclass +class SystemView: + id: str + pdb_id: str + system_type: str + protein_chains_asym_id: list[str] # protein-only, e.g. ["1.A", "1.B"] + proper_num_pocket_residues: int + proper_num_interactions: int + proper_num_unique_interactions: int + receptor_type: str = "protein" + # instance_chain -> {residue_number: residue_index} + pocket_residue_number_to_index: dict[str, dict[int, int]] = field( + default_factory=dict + ) + # instance_chain -> {residue_number: Counter[interaction_type]} + interactions_counter: dict[str, dict[int, Counter[str]]] = field( + default_factory=dict + ) + ligands: dict[str, LigandView] = field(default_factory=dict) + + @cached_property + def pocket_residue_index_to_number(self) -> dict[str, dict[int, int]]: + return { + chain: {idx: num for num, idx in mapping.items()} + for chain, mapping in self.pocket_residue_number_to_index.items() + } + + +@dataclass(frozen=True) +class InterfaceView: + """One unordered protein-chain interface in a biological assembly.""" + + id: str + pdb_id: str + biounit_id: str + chain_1: str + chain_2: str + chain_1_residue_number_to_index: dict[int, int] + chain_2_residue_number_to_index: dict[int, int] + num_contact_residue_pairs: int + + @property + def chains(self) -> tuple[str, str]: + return self.chain_1, self.chain_2 + + @property + def residue_number_to_index(self) -> dict[str, dict[int, int]]: + return { + self.chain_1: self.chain_1_residue_number_to_index, + self.chain_2: self.chain_2_residue_number_to_index, + } + + +@dataclass +class EntryView: + pdb_id: str + chains: dict[str, ChainView] # by asym_id + systems: dict[str, SystemView] # by system_id + author_to_asym: dict[str, str] + interfaces: dict[str, InterfaceView] = field(default_factory=dict) + + @cached_property + def pocket_index_to_number_per_chain(self) -> dict[str, dict[int, int]]: + """Union of pocket (residue_index โ†’ residue_number) maps across every + system / instance that touches each chain. Used by Scorer's map_row + to translate foldseek's 0-based residue indices into PDB residue + numbers so downstream scoring is source-agnostic.""" + result: dict[str, dict[int, int]] = {} + for system in self.systems.values(): + for instance_chain, n2i in system.pocket_residue_number_to_index.items(): + asym = instance_chain.split(".", 1)[1] + bucket = result.setdefault(asym, {}) + for num, idx in n2i.items(): + bucket[idx] = num + return result + + @cached_property + def selected_index_to_number_per_chain(self) -> dict[str, dict[int, int]]: + """Union of ligand-pocket and protein-interface residue mappings. + + Compact mapped alignments retain only these selected query positions. + This union supports exact ligand pocket and interface reconstruction + from one release artifact without storing full residue alignments. + """ + result = { + asym_id: dict(index_to_number) + for asym_id, index_to_number in self.pocket_index_to_number_per_chain.items() + } + for interface in self.interfaces.values(): + for ( + instance_chain, + number_to_index, + ) in interface.residue_number_to_index.items(): + asym_id = instance_chain.split(".", maxsplit=1)[-1] + bucket = result.setdefault(asym_id, {}) + for number, index in number_to_index.items(): + previous = bucket.setdefault(index, number) + if previous != number: + raise ValueError( + f"conflicting residue number for {self.pdb_id} " + f"chain {asym_id} index {index}: {previous} != {number}" + ) + return result + + def chains_for_alignment(self, chain_type: str, aln_type: str) -> list[str]: + if chain_type not in {"apo", "holo", "pred"}: + raise ValueError(f"unknown chain_type={chain_type!r}") + if aln_type not in {"foldseek", "mmseqs"}: + raise ValueError(f"unknown aln_type={aln_type!r}") + + if chain_type == "holo": + receptor_asym_ids = { + instance_chain.split(".", 1)[1] + for system in self.systems.values() + if system.system_type == "holo" + for instance_chain in system.protein_chains_asym_id + } + receptor_asym_ids.update( + instance_chain.split(".", maxsplit=1)[-1] + for interface in self.interfaces.values() + for instance_chain in interface.chains + ) + chains = sorted( + self.chains[asym].auth_id + for asym in receptor_asym_ids + if asym in self.chains and self.chains[asym].is_polypeptide + ) + elif chain_type == "apo": + holo_entities = { + chain.entity_id for chain in self.chains.values() if chain.holo + } + chains = sorted( + chain.auth_id + for chain in self.chains.values() + if not chain.holo + and chain.entity_id not in holo_entities + and chain.is_polypeptide + ) + else: + uniprot_ids = sorted( + { + uniprot_id + for chain in self.chains.values() + if chain.holo and chain.is_polypeptide + for uniprot_id in chain.uniprot_ids + } + ) + if aln_type == "foldseek": + return [f"AF-{uniprot_id}-F1-model_v4_A" for uniprot_id in uniprot_ids] + return uniprot_ids + + if aln_type == "foldseek": + return [f"pdb_0000{self.pdb_id}_xyz-enrich_{c}" for c in chains] + return [f"{self.pdb_id}_{c}" for c in chains] + + +def _parse_neighboring_residue(s: str) -> tuple[str, int, int]: + """Parse the label-asym residue coordinates from an encoded pocket row.""" + parts = s.split("_") + # instance_chain has a dot ("1.A") so it doesn't collide with the _ separator + return parts[0], int(parts[1]), int(parts[2]) + + +def _parse_interaction(s: str) -> tuple[str, int, str]: + """Parse ``{instance_chain}_{res_number}_{interaction_type}`` strings. + + interaction_type contains underscores (e.g. ``type:hydrogen_bonds__...``), + so use maxsplit=2. + """ + inst, rnum, itype = s.split("_", 2) + return inst, int(rnum), itype + + +def _as_list(value: Any) -> list[Any]: + """Convert an array-valued cell (numpy array / None / NaN) to a list.""" + if value is None: + return [] + if isinstance(value, str): + return [value] + if isinstance(value, IterableABC): + return list(value) + return [] + + +def _entry_chains_from_rows( + entry_rows: pd.DataFrame, + chain_rows: pd.DataFrame | None = None, +) -> tuple[dict[str, ChainView], dict[str, str]]: + """Build chain views from the chain table or holo fallback.""" + chains: dict[str, ChainView] = {} + author_to_asym: dict[str, str] = {} + if chain_rows is not None: + for row in chain_rows.itertuples(index=False): + chain = ChainView( + asym_id=str(row.chain_asym_id), + auth_id=str(row.chain_auth_id), + entity_id=str(row.chain_entity_id), + chain_type=str(row.chain_type), + length=int(row.chain_length), + holo=bool(row.chain_is_holo), + uniprot_ids=tuple( + str(value) for value in _as_list(row.chain_uniprot_ids) + ), + ) + chains[chain.asym_id] = chain + if chain.is_polypeptide: + author_to_asym[chain.auth_id] = chain.asym_id + return chains, author_to_asym + + # Compatibility for in-memory test/custom dataframes that only contain + # system receptor columns. Such rows can reproduce holo selection but do + # not contain enough information to identify apo or predicted chains. + for _, row in entry_rows.iterrows(): + asyms = _as_list(row["system_protein_chains_asym_id"]) + auths = _as_list(row["system_protein_chains_auth_id"]) + lengths = _as_list(row["system_protein_chains_length"]) + for inst_chain, auth, length in zip(asyms, auths, lengths): + asym = str(inst_chain).split(".", 1)[1] + if asym not in chains: + chains[asym] = ChainView( + asym_id=asym, + auth_id=str(auth), + length=int(length), + ) + author_to_asym[str(auth)] = asym + return chains, author_to_asym + + +def _protein_instance_chains( + instance_chains: Iterable[str], chains: dict[str, ChainView] +) -> list[str]: + """Filter receptor instance chains to polypeptides known by the chain index.""" + result = [] + for instance_chain in instance_chains: + value = str(instance_chain) + asym_id = value.split(".", maxsplit=1)[-1] + chain = chains.get(asym_id) + if chain is not None and chain.is_polypeptide: + result.append(value) + return sorted(set(result)) + + +def _make_ligand_view( + row: pd.Series, + *, + pdb_id: str, + system_id: str, + chains: dict[str, ChainView], +) -> LigandView: + """Build a ligand view from one published-index row.""" + instance_chain = str(row["ligand_instance_chain"]) + asym_id = str(row["ligand_asym_id"]) + ligand_id = str(row["ligand_id"]) + pocket_n2i: dict[str, dict[int, int]] = defaultdict(dict) + interactions: dict[str, dict[int, Counter[str]]] = defaultdict( + lambda: defaultdict(Counter) + ) + protein_chains = _protein_instance_chains( + _as_list(row["ligand_protein_chains_asym_id"]), chains + ) + protein_chain_set = set(protein_chains) + for value in _as_list(row["ligand_neighboring_residues"]): + inst, rnum, ridx = _parse_neighboring_residue(value) + if inst in protein_chain_set: + pocket_n2i[inst][rnum] = ridx + for value in _as_list(row["ligand_interactions"]): + inst, rnum, itype = _parse_interaction(value) + if inst in protein_chain_set: + interactions[inst][rnum][itype] += 1 + num_pocket_residues = sum(len(residues) for residues in pocket_n2i.values()) + num_interactions = sum( + sum(counter.values()) + for residues in interactions.values() + for counter in residues.values() + ) + num_unique_interactions = sum( + len(counter) + for residues in interactions.values() + for counter in residues.values() + ) + comparability = row.get("ligand_is_shape_comparable") + is_shape_comparable = None if pd.isna(comparability) else bool(comparability) + return LigandView( + id=ligand_id, + pdb_id=pdb_id, + system_id=system_id, + instance_chain=instance_chain, + asym_id=asym_id, + is_proper=bool(row["ligand_is_proper"]), + protein_chains_asym_id=protein_chains, + num_pocket_residues=num_pocket_residues, + num_interactions=num_interactions, + num_unique_interactions=num_unique_interactions, + is_shape_comparable=is_shape_comparable, + pocket_residue_number_to_index={k: dict(v) for k, v in pocket_n2i.items()}, + interactions_counter={ + k: {r: Counter(c) for r, c in v.items()} for k, v in interactions.items() + }, + ) + + +def _make_interface_view(row: pd.Series, *, pdb_id: str) -> InterfaceView: + """Build a protein-interface view from one annotation row.""" + chain_1_numbers = [ + int(value) for value in _as_list(row["interface_chain_1_residue_numbers"]) + ] + chain_1_indices = [ + int(value) for value in _as_list(row["interface_chain_1_residue_indices"]) + ] + chain_2_numbers = [ + int(value) for value in _as_list(row["interface_chain_2_residue_numbers"]) + ] + chain_2_indices = [ + int(value) for value in _as_list(row["interface_chain_2_residue_indices"]) + ] + if len(chain_1_numbers) != len(chain_1_indices) or len(chain_2_numbers) != len( + chain_2_indices + ): + raise ValueError( + f"interface residue mapping lengths differ for {row['system_id']}" + ) + return InterfaceView( + id=str(row["system_id"]), + pdb_id=pdb_id, + biounit_id=str(row["system_biounit_id"]), + chain_1=str(row["interface_chain_1"]), + chain_2=str(row["interface_chain_2"]), + chain_1_residue_number_to_index=dict(zip(chain_1_numbers, chain_1_indices)), + chain_2_residue_number_to_index=dict(zip(chain_2_numbers, chain_2_indices)), + num_contact_residue_pairs=int(row["interface_num_contact_residue_pairs"]), + ) + + +def entry_views_from_df( + df: pd.DataFrame, + *, + entry_chains: pd.DataFrame | None = None, + interface_annotations: pd.DataFrame | None = None, +) -> dict[str, EntryView]: + """Build :class:`EntryView` objects from any DataFrame shaped like the + published annotation parquet โ€” i.e. one row per + ``(entry, system, ligand)`` triple. ``interface_annotations`` supplies the + parallel one-row-per-protein-interface table and permits interface-only + entries. Pass the one-row-per-chain table to retain receptor + types and apo/predicted alignment metadata. + Without it, only protein-only holo chains present on system rows can be + reconstructed. Annotation-only mixed or nucleic-acid receptors cannot be + reconstructed because the system-level receptor type cannot be assigned + to individual chains unambiguously. + + Source-agnostic: works equally on the published parquet read via + :func:`load_entry_views`, a locally-built parquet, or a freshly + constructed DataFrame from in-memory ``Entry`` objects + (``pd.concat([e.to_df() for e in entries.values()])``). + """ + interface_annotations = ( + interface_annotations + if interface_annotations is not None + else pd.DataFrame(columns=["entry_pdb_id"]) + ) + pdb_ids = list( + dict.fromkeys( + [str(value) for value in df.get("entry_pdb_id", [])] + + [str(value) for value in interface_annotations.get("entry_pdb_id", [])] + + ( + [str(value) for value in entry_chains.get("entry_pdb_id", [])] + if entry_chains is not None + else [] + ) + ) + ) + entry_groups = { + str(pdb_id): rows + for pdb_id, rows in df.groupby(df["entry_pdb_id"].astype(str), sort=False) + } + interface_groups = { + str(pdb_id): rows + for pdb_id, rows in interface_annotations.groupby( + interface_annotations["entry_pdb_id"].astype(str), sort=False + ) + } + chain_groups = ( + { + str(pdb_id): rows + for pdb_id, rows in entry_chains.groupby( + entry_chains["entry_pdb_id"].astype(str), sort=False + ) + } + if entry_chains is not None + else {} + ) + views: dict[str, EntryView] = {} + for pdb_id in pdb_ids: + entry_rows = entry_groups.get(pdb_id, df.iloc[:0]) + interface_rows = interface_groups.get(pdb_id, interface_annotations.iloc[:0]) + chain_rows = None + if entry_chains is not None: + chain_rows = chain_groups.get(pdb_id, entry_chains.iloc[:0]) + if chain_rows.empty: + receptor_types = { + str(value) + for value in entry_rows.get( + "system_receptor_type", pd.Series(dtype=str) + ) + } + if ( + not interface_rows.empty + or not receptor_types + or any( + "protein" in receptor_type.split("+") + for receptor_type in receptor_types + ) + ): + raise ValueError(f"No protein chain metadata found for {pdb_id}") + else: + receptor_types = { + str(value) + for value in entry_rows.get( + "system_receptor_type", pd.Series(dtype=str) + ) + if pd.notna(value) + } + unsupported_types = sorted( + receptor_type + for receptor_type in receptor_types + if receptor_type != "protein" + ) + if unsupported_types: + raise ValueError( + f"entry_chains is required for {pdb_id}: annotation-only " + "annotations cannot assign receptor chain types for " + f"{unsupported_types}" + ) + if "system_id" not in entry_rows.columns: + entry_rows = entry_rows.assign(system_id=pd.Series(dtype="string")) + chains, author_to_asym = _entry_chains_from_rows(entry_rows, chain_rows) + + systems: dict[str, SystemView] = {} + for system_id, sys_rows in entry_rows.groupby("system_id", sort=False): + first = sys_rows.iloc[0] + ligands: dict[str, LigandView] = {} + for _, row in sys_rows.iterrows(): + ligand = _make_ligand_view( + row, + pdb_id=str(pdb_id), + system_id=str(system_id), + chains=chains, + ) + ligands[ligand.instance_chain] = ligand + pocket_n2i: dict[str, dict[int, int]] = defaultdict(dict) + interactions: dict[str, dict[int, Counter[str]]] = defaultdict( + lambda: defaultdict(Counter) + ) + proper_ligands = [ligand for ligand in ligands.values() if ligand.is_proper] + for ligand in proper_ligands: + for ( + instance_chain, + pocket_residues, + ) in ligand.pocket_residue_number_to_index.items(): + pocket_n2i[instance_chain].update(pocket_residues) + for ( + instance_chain, + interaction_residues, + ) in ligand.interactions_counter.items(): + for residue_number, counter in interaction_residues.items(): + interactions[instance_chain][residue_number].update(counter) + systems[system_id] = SystemView( + id=system_id, + pdb_id=str(pdb_id), + system_type=first["system_type"], + protein_chains_asym_id=_protein_instance_chains( + _as_list(first["system_protein_chains_asym_id"]), chains + ), + proper_num_pocket_residues=sum( + len(residues) for residues in pocket_n2i.values() + ), + proper_num_interactions=sum( + ligand.num_interactions for ligand in proper_ligands + ), + proper_num_unique_interactions=sum( + ligand.num_unique_interactions for ligand in proper_ligands + ), + receptor_type=str(first.get("system_receptor_type", "protein")), + pocket_residue_number_to_index={ + k: dict(v) for k, v in pocket_n2i.items() + }, + interactions_counter={ + k: {r: Counter(c) for r, c in v.items()} + for k, v in interactions.items() + }, + ligands=ligands, + ) + interfaces: dict[str, InterfaceView] = {} + for _, row in interface_rows.iterrows(): + interface = _make_interface_view(row, pdb_id=pdb_id) + interfaces[interface.id] = interface + for interface in interfaces.values(): + missing_chains = { + chain.split(".", maxsplit=1)[-1] + for chain in interface.chains + if chain.split(".", maxsplit=1)[-1] not in chains + } + if missing_chains: + raise ValueError( + f"interface {interface.id} references missing chains: " + f"{sorted(missing_chains)}" + ) + views[pdb_id] = EntryView( + pdb_id=pdb_id, + chains=chains, + systems=systems, + author_to_asym=author_to_asym, + interfaces=interfaces, + ) + return views + + +def load_entry_views( + *, + pdb_ids: Iterable[str], + data_dir: Path | None = None, + include_interfaces: bool = True, +) -> dict[str, EntryView]: + """Load annotation and chain rows for the requested entries. + + ``data_dir`` selects a local ingest/release root. If omitted, the ligand, + interface, and chain tables are resolved from the configured PLINDER + release cache. Production callers should use this loader so all rows come + from the same release. Direct/custom DataFrames can use + :func:`entry_views_from_df` instead. + """ + pdb_ids = sorted(set(pdb_ids)) + if not pdb_ids: + return {} + + from plinder.core.release import PlinderRelease + + release = PlinderRelease(data_dir) + annotation_columns = [ + "entry_pdb_id", + "system_id", + "system_type", + "system_receptor_type", + "system_protein_chains_asym_id", + "ligand_id", + "ligand_instance_chain", + "ligand_asym_id", + "ligand_is_proper", + "ligand_protein_chains_asym_id", + "ligand_neighboring_residues", + "ligand_interactions", + ] + if data_dir is None: + df = query_table( + "annotation", + columns=[*annotation_columns, "ligand_is_shape_comparable"], + filters=[("entry_pdb_id", "in", pdb_ids)], + release=release, + ) + chain_path = release.fetch("entry_chains") + interface_path = ( + release.fetch("interface_annotations") if include_interfaces else None + ) + else: + annotation_path = release.path("annotation_table") + if not annotation_path.is_file(): + raise FileNotFoundError(f"missing annotation index: {annotation_path}") + if "ligand_is_shape_comparable" in pq.read_schema(annotation_path).names: + annotation_columns.append("ligand_is_shape_comparable") + df = pd.read_parquet( + annotation_path, + columns=annotation_columns, + filters=[("entry_pdb_id", "in", pdb_ids)], + ) + chain_path = release.path("entry_chains") + interface_path = ( + release.path("interface_annotations") if include_interfaces else None + ) + + if not chain_path.is_file(): + raise FileNotFoundError(f"missing entry chain index: {chain_path}") + if interface_path is not None and not interface_path.is_file(): + raise FileNotFoundError(f"missing interface annotation index: {interface_path}") + entry_chains = pd.read_parquet( + chain_path, + filters=[("entry_pdb_id", "in", pdb_ids)], + ) + interfaces = ( + pd.read_parquet( + interface_path, + filters=[("entry_pdb_id", "in", pdb_ids)], + ) + if interface_path is not None + else pd.DataFrame(columns=["entry_pdb_id"]) + ) + LOG.info( + "load_entry_views: %s ligand rows and %s interface rows for %s pdb_ids", + len(df), + len(interfaces), + len(pdb_ids), + ) + return entry_views_from_df( + df, + entry_chains=entry_chains, + interface_annotations=interfaces, + ) + + +def load_alignment_entry_views( + *, lookup_path: Path, pdb_ids: Iterable[str] +) -> dict[str, EntryView]: + """Load compact chain and selected-residue maps for alignment mapping.""" + selected = sorted(set(pdb_ids)) + if not selected: + return {} + frame = pd.read_parquet( + lookup_path, + filters=[("entry_pdb_id", "in", selected)], + ) + views: dict[str, EntryView] = {} + for pdb_id, rows in frame.groupby("entry_pdb_id", sort=False): + author_to_asym: dict[str, str] = {} + pocket_n2i: dict[str, dict[int, int]] = {} + for row in rows.itertuples(index=False): + asym_id = str(row.chain_asym_id) + author_to_asym[str(row.chain_auth_id)] = asym_id + numbers = [int(value) for value in _as_list(row.selected_residue_numbers)] + indices = [int(value) for value in _as_list(row.selected_residue_indices)] + if numbers: + pocket_n2i[f"1.{asym_id}"] = dict(zip(numbers, indices)) + systems = {} + if pocket_n2i: + systems["alignment"] = SystemView( + id="alignment", + pdb_id=str(pdb_id), + system_type="holo", + protein_chains_asym_id=sorted(pocket_n2i), + proper_num_pocket_residues=sum(map(len, pocket_n2i.values())), + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index=pocket_n2i, + ) + views[str(pdb_id)] = EntryView( + pdb_id=str(pdb_id), + chains={}, + systems=systems, + author_to_asym=author_to_asym, + ) + LOG.info( + f"load_alignment_entry_views: {len(frame)} chains for {len(views)} pdb_ids" + ) + return views diff --git a/src/plinder/core/scores/index.py b/src/plinder/core/scores/index.py deleted file mode 100644 index 2206bba39..000000000 --- a/src/plinder/core/scores/index.py +++ /dev/null @@ -1,82 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import pandas as pd -from duckdb import sql - -from plinder.core.scores.query import FILTERS, make_query -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -def query_index( - *, - columns: list[str] | None = None, - splits: list[str] | None = None, - filters: FILTERS = None, -) -> pd.DataFrame: - """ - Query the index database. - - Parameters - ---------- - columns : list[str], default=None - the columns to return - filters : list[tuple[str, str, str]] - the filters to apply - - Returns - ------- - df : pd.DataFrame | None - the index results - """ - cfg = get_config() - dataset = cpl.get_plinder_path(rel=f"{cfg.data.index}/{cfg.data.index_file}") - if columns is None: - columns = ["system_id", "entry_pdb_id"] - if "system_id" not in columns and "*" not in columns: - columns = ["system_id"] + columns - # START patch-1 - # TODO-1: remove this patch after binding_affinity is fixed - if "system_has_binding_affinity" in columns or "ligand_binding_affinity" in columns: - raise ValueError( - "columns containing binding_affinity have been removed until bugfix" - "see: https://github.com/plinder-org/plinder/issues/94" - ) - # END patch-1 - query = make_query( - dataset=dataset, - columns=columns, - filters=filters, - allow_no_filters=True, - ) - assert query is not None - df = sql(query).to_df() - # START patch-2 - # TODO-2: remove this patch after entry_release_date is fixed - if "entry_release_date" in df.columns: - from importlib import resources - - df_fixed_time = pd.read_csv( - resources.files("plinder") / "data/utils/annotations/static_files/dates.csv" - )[["entry_release_date", "entry_pdb_id"]] - if "entry_pdb_id" not in df.columns: - # hacky fix - assuming standard pdb names - to be removed - df["entry_pdb_id"] = df.system_id.apply(lambda x: x[:4]) - df = df.drop("entry_release_date", axis=1).merge( - df_fixed_time, on="entry_pdb_id" - ) - # END patch-2 - if splits is None: - splits = ["train", "val"] - split = cpl.get_plinder_path(rel=f"{cfg.data.splits}/{cfg.data.split_file}") - split_df = pd.read_parquet(split) - split_dict = dict(zip(split_df["system_id"], split_df["split"])) - df["split"] = df["system_id"].map(lambda x: split_dict.get(x, "unassigned")) - if "*" not in splits: - df = df[df["split"].isin(splits)].reset_index(drop=True) - return df diff --git a/src/plinder/core/scores/interface.py b/src/plinder/core/scores/interface.py new file mode 100644 index 000000000..b0174ace5 --- /dev/null +++ b/src/plinder/core/scores/interface.py @@ -0,0 +1,38 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Query complete protein-interface similarities.""" + +from __future__ import annotations + +import pandas as pd + +from plinder.core.release import PlinderRelease +from plinder.core.scores.query import Filters, read_score_table +from plinder.core.utils.dec import timeit + + +@timeit +def query_interface_similarity( + *, + columns: list[str] | None = None, + filters: Filters = None, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Query complete directed protein-interface similarities.""" + dataset = (release or PlinderRelease()).fetch("interface_similarity_scores") + return read_score_table(dataset, columns=columns, filters=filters) + + +@timeit +def query_half_interface_similarity( + *, + columns: list[str] | None = None, + filters: Filters = None, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Query directed coverage between individual interface sides.""" + dataset = (release or PlinderRelease()).fetch("interface_half_similarity_scores") + return read_score_table(dataset, columns=columns, filters=filters) + + +__all__ = ["query_interface_similarity", "query_half_interface_similarity"] diff --git a/src/plinder/core/scores/ligand.py b/src/plinder/core/scores/ligand.py index 26dc89a73..75decfdb2 100644 --- a/src/plinder/core/scores/ligand.py +++ b/src/plinder/core/scores/ligand.py @@ -2,28 +2,33 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations +from collections.abc import Iterable + import pandas as pd -from duckdb import sql -from plinder.core.scores.query import FILTER, FILTERS, make_query -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config +from plinder.core.index.query import query_table +from plinder.core.release import PlinderRelease +from plinder.core.scores.query import Filter, Filters, read_score_table from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger -from plinder.core.utils.schemas import TANIMOTO_SCORE_SCHEMA -LOG = setup_logger(__name__) + +def _ligand_ids(values: Iterable[int | str]) -> set[int]: + if isinstance(values, (str, bytes)): + raise TypeError("ligand IDs must be provided as a collection") + try: + return {int(value) for value in values} + except (TypeError, ValueError) as exc: + raise ValueError("ligand IDs must be integers") from exc @timeit def query_ligand_similarity( *, columns: list[str] | None = None, - filters: FILTERS = None, -) -> pd.DataFrame | None: - """ - Query the ligand similarity database - and return the results. + filters: Filters = None, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Query complete directed ligand-pair similarities. Parameters ---------- @@ -31,50 +36,65 @@ def query_ligand_similarity( the columns to return filters : list[tuple[str, str, str | set[str]]] the filters to apply + release : PlinderRelease | None + Explicit local release, or the configured release when omitted. Returns ------- - df : pd.DataFrame | None - the protein similarity results + df : pd.DataFrame + The ligand similarity results. """ - cfg = get_config() - dataset = cpl.get_plinder_path(rel=cfg.data.ligand_scores) - query = make_query( - schema=TANIMOTO_SCORE_SCHEMA, - dataset=dataset, - filters=filters, + dataset = (release or PlinderRelease()).fetch("ligand_similarity_scores") + return read_score_table( + dataset, columns=columns, + filters=filters, ) - if query is None: - LOG.warning( - "try minimally passing filters=[('tanimoto_similarity_max', '>', 0.5)]" - ) - return None - return sql(query).to_df() + +@timeit +def query_ligand_chemical_similarity( + *, + columns: list[str] | None = None, + filters: Filters = None, + release: PlinderRelease | None = None, +) -> pd.DataFrame: + """Query ECFP4 Tanimoto similarities between canonical ligand SMILES.""" + dataset = (release or PlinderRelease()).fetch("ligand_scores") + return read_score_table(dataset, columns=columns, filters=filters) @timeit -def map_cross_similarity( - df: pd.DataFrame, target_ligands: set[str], metric: str +def _map_cross_chemical_similarity( + df: pd.DataFrame, + target_ligands: set[int], + metric: str, + release: PlinderRelease | None, ) -> pd.DataFrame: - updated_query_ligands = [] - for q, t in zip(df["query_ligand_id"], df["target_ligand_id"]): - if t in target_ligands: - updated_query_ligands.append(t) - else: - updated_query_ligands.append(q) - df["updated_query_ligand_id"] = updated_query_ligands - idx = df.groupby("updated_query_ligand_id")["tanimoto_similarity_max"].idxmax() + if df.empty: + return pd.DataFrame( + { + "system_id": pd.Series(dtype="object"), + metric: pd.Series(dtype="float64"), + } + ) + target_is_requested = df["target_ligand_id"].isin(target_ligands) + df["updated_query_ligand_id"] = df["target_ligand_id"].where( + target_is_requested, df["query_ligand_id"] + ) + idx = df.groupby("updated_query_ligand_id")[metric].idxmax() df = df.loc[idx] - cfg = get_config() - dataset = cpl.get_plinder_path( - rel=f"{cfg.data.fingerprints}/{cfg.data.fingerprint_file}" + ligand_ids = set(df["query_ligand_id"].astype(int)) + ligand_occurrences = query_table( + "annotation", + columns=["system_id", "ligand_smiles_id"], + filters=[("ligand_smiles_id", "in", ligand_ids)], + release=release, ) - ligands_per_system = pd.read_parquet(dataset) + id_column = "ligand_smiles_id" ligand_to_system: dict[int, set[str]] = {} - for ligand_id, group in ligands_per_system.groupby("number_id_by_inchikeys"): + for ligand_id, group in ligand_occurrences.groupby(id_column): ligand_to_system[int(ligand_id)] = set(group["system_id"]) df["query_system"] = df["query_ligand_id"].map(ligand_to_system) return ( @@ -90,11 +110,12 @@ def map_cross_similarity( @timeit -def cross_similarity( +def cross_ligand_chemical_similarity( *, - query_ligands: set[str], - target_ligands: set[str], - metric: str = "tanimoto_similarity_max", + query_ligands: Iterable[int | str], + target_ligands: Iterable[int | str], + metric: str | None = None, + release: PlinderRelease | None = None, ) -> pd.DataFrame: """ Query the ligand similarity database for @@ -103,34 +124,40 @@ def cross_similarity( Parameters ---------- - query_ligands : set[str] - the set of query ligands - target_ligands : set[str] - the set of target ligands + query_ligands : Iterable[int | str] + The query ligand IDs. + target_ligands : Iterable[int | str] + The target ligand IDs. Returns ------- df : pd.DataFrame the cross similarity results """ - cfg = get_config() - dataset = cpl.get_plinder_path(rel=cfg.data.ligand_scores) - filters = [ + query_ids = _ligand_ids(query_ligands) + target_ids = _ligand_ids(target_ligands) + dataset = (release or PlinderRelease()).fetch("ligand_scores") + if metric is None: + metric = "tanimoto_similarity_ecfp4_1024" + filters: list[list[Filter]] = [ [ - FILTER(("query_ligand_id", "in", query_ligands)), - FILTER(("target_ligand_id", "in", target_ligands)), + ("query_ligand_id", "in", query_ids), + ("target_ligand_id", "in", target_ids), ], [ - FILTER(("query_ligand_id", "in", target_ligands)), - FILTER(("target_ligand_id", "in", query_ligands)), + ("query_ligand_id", "in", target_ids), + ("target_ligand_id", "in", query_ids), ], ] - columns = ["query_ligand_id", "target_ligand_id", "tanimoto_similarity_max"] - query = make_query( - schema=TANIMOTO_SCORE_SCHEMA, - dataset=dataset, + columns = ["query_ligand_id", "target_ligand_id", metric] + similarities = read_score_table( + dataset, columns=columns, filters=filters, ) - assert query is not None - return map_cross_similarity(sql(query).to_df(), target_ligands, metric) + return _map_cross_chemical_similarity( + similarities, + target_ids, + metric, + release, + ) diff --git a/src/plinder/core/scores/links.py b/src/plinder/core/scores/links.py deleted file mode 100644 index 99adfd798..000000000 --- a/src/plinder/core/scores/links.py +++ /dev/null @@ -1,67 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from pathlib import Path - -import pandas as pd -from duckdb import sql - -from plinder.core.scores.query import FILTERS, make_query -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config -from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -@timeit -def query_links( - *, - columns: list[str] | None = None, - filters: FILTERS = None, -) -> pd.DataFrame: - """ - Query the linked systems dataset - - Parameters - ---------- - columns : list[str], default=None - the columns to return - filters : list[tuple[str, str, str]] - the filters to apply - - Returns - ------- - df : pd.DataFrame - the linked systems results - """ - cfg = get_config() - dataset = cpl.get_plinder_path(rel=cfg.data.links) - new = any((path.parent.stem == "kind=apo" for path in dataset.rglob("*.parquet"))) - if (dataset / "apo_links.parquet").is_file(): - LOG.warning("found old apo links, removing") - (dataset / "apo_links.parquet").unlink() - if (dataset / "pred_links.parquet").is_file(): - LOG.warning("found old pred links, removing") - (dataset / "pred_links.parquet").unlink() - if not new and columns and "filename" not in columns: - # bugfix: necessary for determining the "kind" below - columns.append("filename") - elif columns and "kind" not in columns: - columns.append("kind") - query = make_query( - dataset=dataset, - filters=filters, - nested=new, - columns=columns or ["*"], - allow_no_filters=True, - include_filename=not new, - ) - assert query is not None - df = sql(query).to_df() - if not new: - df["kind"] = df["filename"].apply(lambda x: Path(x).stem.split("_links")[0]) - df.drop(columns=["filename"], inplace=True) - return df diff --git a/src/plinder/core/scores/mapping.py b/src/plinder/core/scores/mapping.py new file mode 100644 index 000000000..dcccb2abb --- /dev/null +++ b/src/plinder/core/scores/mapping.py @@ -0,0 +1,202 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Compact residue mappings shared by search and score reconstruction.""" + +from __future__ import annotations + +import re +from bisect import bisect_left +from collections.abc import Iterable +from pathlib import Path + +import pandas as pd + + +def cigar_alignment_sql(path: Path, chain_lookup: Path) -> str: + """DuckDB relation recovering sparse residue positions without a Python UDF.""" + source = str(path).replace("'", "''") + lookup = str(chain_lookup).replace("'", "''") + return f"""WITH native AS ( + SELECT a AS original, + CASE WHEN a.source='mmseqs' THEN q.selected_residue_numbers + ELSE list_transform(q.selected_residue_indices, i -> i+1) END AS qnative, + coalesce(CASE WHEN a.source='mmseqs' THEN t.selected_residue_numbers + ELSE list_transform(t.selected_residue_indices, i -> i+1) END, []) AS tnative, + regexp_extract_all(a.cigar, '([0-9]+)([MID=X])', 1)::BIGINT[] AS lengths, + regexp_extract_all(a.cigar, '([0-9]+)([MID=X])', 2) AS operations + FROM read_parquet('{source}') a + JOIN read_parquet('{lookup}') q + ON a.query_entry=q.entry_pdb_id AND a.query_chain_mapped=q.chain_asym_id + LEFT JOIN read_parquet('{lookup}') t + ON a.target_entry=t.entry_pdb_id AND a.target_chain_mapped=t.chain_asym_id + ), consumed AS ( + SELECT *, + list_transform(list_zip(lengths, operations), r -> CASE WHEN r[2]='D' THEN 0 ELSE r[1] END) AS qlengths, + list_transform(list_zip(lengths, operations), r -> CASE WHEN r[2]='I' THEN 0 ELSE r[1] END) AS tlengths + FROM native + ), starts AS ( + SELECT *, + list_transform(range(1, len(lengths)+1), i -> original.query_start + coalesce(list_sum(list_slice(qlengths, 1, i-1)), 0)) AS qstarts, + list_transform(range(1, len(lengths)+1), i -> original.target_start + coalesce(list_sum(list_slice(tlengths, 1, i-1)), 0)) AS tstarts + FROM consumed + ), matched AS ( + SELECT *, list_transform(qnative, n -> list_position( + list_transform(range(1, len(lengths)+1), j -> + n >= qstarts[j] AND n < qstarts[j]+qlengths[j] + AND operations[j] IN ('M', '=', 'X')), true)) AS matching_runs + FROM starts + ), selected AS ( + SELECT *, list_filter(list_grade_up(qnative), i -> matching_runs[i] IS NOT NULL) AS qpositions + FROM matched + ) SELECT original.*, + qpositions AS query_selected_residue_positions, + list_transform(qpositions, i -> coalesce(list_position(tnative, + tstarts[matching_runs[i]] + qnative[i] - qstarts[matching_runs[i]]), 0)) AS target_selected_residue_positions + FROM selected""" + + +def decode_cigar_residue_positions( + alignments: pd.DataFrame, *, chain_lookup: Path +) -> pd.DataFrame: + """Recover selected residue pairs from CIGARs and the chain lookup. + + Only selected query residues are visited; target position zero denotes a + residue outside the target's selected pocket/interface residues. + """ + entries = sorted(set(alignments.query_entry) | set(alignments.target_entry)) + lookup = ( + pd.read_parquet( + chain_lookup, + columns=[ + "entry_pdb_id", + "chain_asym_id", + "selected_residue_numbers", + "selected_residue_indices", + ], + filters=[("entry_pdb_id", "in", entries)], + ) + if entries + else pd.DataFrame() + ) + maps: dict[tuple[str, str, str], tuple[list[int], dict[int, int]]] = {} + for row in lookup.itertuples(index=False): + for backend, numbers in ( + ("mmseqs", [int(n) for n in row.selected_residue_numbers]), + ("foldseek", [int(i) + 1 for i in row.selected_residue_indices]), + ): + maps[(row.entry_pdb_id, row.chain_asym_id, backend)] = ( + sorted(numbers), + {n: i for i, n in enumerate(numbers, start=1)}, + ) + queries, targets = [], [] + for row in alignments.itertuples(index=False): + selected, qmap = maps[(row.query_entry, row.query_chain_mapped, row.source)] + _, tmap = maps.get( + (row.target_entry, row.target_chain_mapped, row.source), ([], {}) + ) + q, t = int(row.query_start), int(row.target_start) + query, target = [], [] + for length_text, operation in re.findall(r"(\d+)([MID=X])", row.cigar): + length = int(length_text) + if operation in {"M", "=", "X"}: + lo, hi = bisect_left(selected, q), bisect_left(selected, q + length) + for number in selected[lo:hi]: + query.append(qmap[number]) + target.append(tmap.get(t + number - q, 0)) + if operation in {"M", "I", "=", "X"}: + q += length + if operation in {"M", "D", "=", "X"}: + t += length + queries.append(query) + targets.append(target) + result = alignments.copy() + result["query_selected_residue_positions"] = queries + result["target_selected_residue_positions"] = targets + return result + + +def pack_residue_identities(values: Iterable[bool]) -> bytes: + """Pack residue identity flags least-significant bit first.""" + result = bytearray() + for index, value in enumerate(values): + byte_index = index // 8 + if byte_index == len(result): + result.append(0) + if value: + result[byte_index] |= 1 << (index % 8) + return bytes(result) + + +def unpack_residue_identities(value: object, count: int) -> list[bool]: + """Expand ``count`` flags from a packed identity bitset.""" + if not isinstance(value, (bytes, bytearray, memoryview)): + raise TypeError("residue identity bitset must be bytes-like") + packed = bytes(value) + if len(packed) * 8 < count: + raise ValueError( + f"residue identity bitset has {len(packed) * 8} bits for {count} residues" + ) + return [bool(packed[index // 8] & (1 << (index % 8))) for index in range(count)] + + +def expand_residue_positions( + alignments: pd.DataFrame, + *, + chain_lookup: Path, +) -> pd.DataFrame: + """Expand compact chain-relative positions to label-sequence numbers.""" + if alignments.empty: + result = alignments.copy() + result["query_selected_residue_numbers"] = pd.Series(dtype="object") + result["target_selected_residue_numbers"] = pd.Series(dtype="object") + return result.drop( + columns=[ + "query_selected_residue_positions", + "target_selected_residue_positions", + ], + errors="ignore", + ) + + entry_ids = sorted( + set(alignments["query_entry"].astype(str)) + | set(alignments["target_entry"].astype(str)) + ) + lookup = pd.read_parquet( + chain_lookup, + columns=["entry_pdb_id", "chain_asym_id", "selected_residue_numbers"], + filters=[("entry_pdb_id", "in", entry_ids)], + ) + numbers = { + (str(row.entry_pdb_id), str(row.chain_asym_id)): [ + int(value) for value in row.selected_residue_numbers + ] + for row in lookup.itertuples(index=False) + } + + query_numbers: list[list[int]] = [] + target_numbers: list[list[int]] = [] + for row in alignments.itertuples(index=False): + query = numbers[(str(row.query_entry), str(row.query_chain_mapped))] + target = numbers.get((str(row.target_entry), str(row.target_chain_mapped)), []) + query_numbers.append( + [ + query[int(position) - 1] + for position in row.query_selected_residue_positions + ] + ) + target_numbers.append( + [ + -1 if int(position) == 0 else target[int(position) - 1] + for position in row.target_selected_residue_positions + ] + ) + + result = alignments.copy() + result["query_selected_residue_numbers"] = query_numbers + result["target_selected_residue_numbers"] = target_numbers + return result.drop( + columns=[ + "query_selected_residue_positions", + "target_selected_residue_positions", + ] + ) diff --git a/src/plinder/core/scores/metrics.py b/src/plinder/core/scores/metrics.py new file mode 100644 index 000000000..d761e93ac --- /dev/null +++ b/src/plinder/core/scores/metrics.py @@ -0,0 +1,210 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Similarity metric definitions shared by scoring and clustering.""" + +from __future__ import annotations + +import math +from collections.abc import Iterable, Mapping + +PROTEIN_SCORE_NAMES = ( + "protein_lddt", + "protein_lddt_qcov", + "protein_qcov", + "protein_fident", + "protein_fident_qcov", + "protein_seqsim", + "protein_seqsim_qcov", +) + +LIGAND_SCORE_NAMES = ( + "pocket_qcov", + "pocket_fident", + "pocket_fident_qcov", + "pli_fident", + "pli_qcov", + "shape", + "color", + "sucos_shape", + "sucos_shape_pocket_qcov", +) + +SCORE_NAMES = PROTEIN_SCORE_NAMES + LIGAND_SCORE_NAMES + +GATED_LIGAND_DIAGNOSTIC_METRICS = frozenset({"shape", "color", "sucos_shape"}) +NON_CLUSTERING_LIGAND_METRICS = GATED_LIGAND_DIAGNOSTIC_METRICS | { + "pocket_fident", + "pocket_fident_qcov", + "pli_fident", +} + +FOLDSEEK_ONLY_PROTEIN_SCORE_NAMES = frozenset({"protein_lddt", "protein_lddt_qcov"}) + +PROTEIN_CLUSTER_METRICS = tuple( + f"{score_name}{suffix}" + for score_name in PROTEIN_SCORE_NAMES + if score_name not in FOLDSEEK_ONLY_PROTEIN_SCORE_NAMES + for suffix in ("_max", "_weighted_max", "_weighted_sum") +) + +# Shape, color, raw SuCOS, and pocket fident remain queryable scores but are not +# release clustering metrics. The 3D diagnostics are evaluated only after the +# positive-pocket gate. +LIGAND_CLUSTER_METRICS = tuple( + metric + for metric in LIGAND_SCORE_NAMES + if metric not in NON_CLUSTERING_LIGAND_METRICS +) + +# Fingerprint-derived ligand-similarity metrics. Each is computed on the shared +# unique-SMILES node universe (``ligand_smiles_id``) but from its own fingerprint +# and similarity measure: ECFP4/1024 Tanimoto and MHFP6/2048 estimated Jaccard. +CHEMICAL_CLUSTER_METRICS = ( + "tanimoto_similarity_ecfp4_1024", + "jaccard_similarity_mhfp6_2048", +) + +# Each chemical metric also publishes one convenience cluster column from its +# 90-percent reciprocal set cover, plus the distinct-PDB count of that cluster +# under ``_num_pdb_ids``. +CHEMICAL_CLUSTER_SUMMARY_THRESHOLD = 90 +CHEMICAL_CLUSTER_SUMMARY_COLUMNS = { + "tanimoto_similarity_ecfp4_1024": "ligand_tanimoto_ecfp4_1024_90_cluster", + "jaccard_similarity_mhfp6_2048": "ligand_jaccard_mhfp6_2048_90_cluster", +} + +DEFAULT_CLUSTER_METRICS = LIGAND_CLUSTER_METRICS + CHEMICAL_CLUSTER_METRICS + + +def maximum_weight_bipartite_assignment( + query_nodes: Iterable[str], + target_nodes: Iterable[str], + primary_weights: Mapping[tuple[str, str], float], + *, + secondary_weights: Mapping[tuple[str, str], float] | None = None, +) -> list[tuple[str, str]]: + """Maximize integer-stepped primary weights, then secondary weights. + + Zero-weight dummy nodes allow either side to remain unmatched. Secondary + weights are normalized so that their complete assignment can never + outweigh one primary-weight unit. Returned pairs are deterministic and + ordered by their contribution to the objective. + """ + query = sorted(set(map(str, query_nodes))) + target = sorted(set(map(str, target_nodes))) + size = max(len(query), len(target)) + if size == 0: + return [] + + secondary_weights = secondary_weights or {} + finite_secondary = [ + float(value) + for value in secondary_weights.values() + if math.isfinite(float(value)) and float(value) > 0 + ] + secondary_scale = max([1.0, *finite_secondary]) + primary_multiplier = float(size + 1) + weights = [[0.0] * size for _ in range(size)] + components: dict[tuple[int, int], tuple[float, float]] = {} + maximum = 0.0 + for query_index, query_node in enumerate(query): + for target_index, target_node in enumerate(target): + pair = (query_node, target_node) + primary = float(primary_weights.get(pair, 0.0)) + secondary = float(secondary_weights.get(pair, 0.0)) + if not math.isfinite(primary) or primary < 0: + primary = 0.0 + if not math.isfinite(secondary) or secondary < 0: + secondary = 0.0 + secondary /= secondary_scale + weight = primary * primary_multiplier + secondary + weights[query_index][target_index] = weight + components[(query_index, target_index)] = (primary, secondary) + maximum = max(maximum, weight) + if maximum == 0: + return [] + + # Shortest-augmenting-path Hungarian algorithm for a square minimum-cost + # problem. Converting max weights to costs preserves the optimum. + costs = [[maximum - weight for weight in row] for row in weights] + row_potential = [0.0] * (size + 1) + column_potential = [0.0] * (size + 1) + column_match = [0] * (size + 1) + predecessor = [0] * (size + 1) + for row in range(1, size + 1): + column_match[0] = row + minimum = [math.inf] * (size + 1) + used = [False] * (size + 1) + column = 0 + while True: + used[column] = True + matched_row = column_match[column] + delta = math.inf + next_column = 0 + for candidate in range(1, size + 1): + if used[candidate]: + continue + reduced_cost = ( + costs[matched_row - 1][candidate - 1] + - row_potential[matched_row] + - column_potential[candidate] + ) + if reduced_cost < minimum[candidate]: + minimum[candidate] = reduced_cost + predecessor[candidate] = column + if minimum[candidate] < delta: + delta = minimum[candidate] + next_column = candidate + for candidate in range(size + 1): + if used[candidate]: + row_potential[column_match[candidate]] += delta + column_potential[candidate] -= delta + else: + minimum[candidate] -= delta + column = next_column + if column_match[column] == 0: + break + while True: + previous = predecessor[column] + column_match[column] = column_match[previous] + column = previous + if column == 0: + break + + row_to_column = [-1] * size + for column in range(1, size + 1): + if column_match[column] > 0: + row_to_column[column_match[column] - 1] = column - 1 + weighted_pairs = [ + ( + *components[(row, column)], + query[row], + target[column], + ) + for row, column in enumerate(row_to_column[: len(query)]) + if 0 <= column < len(target) and weights[row][column] > 0 + ] + weighted_pairs.sort(key=lambda pair: (-pair[0], -pair[1], pair[2], pair[3])) + return [ + (query_node, target_node) for _, _, query_node, target_node in weighted_pairs + ] + + +def is_chemical_cluster_metric(metric: str) -> bool: + """Return whether a metric is a fingerprint-derived ligand-similarity metric. + + Chemical metrics cluster the unique-SMILES node universe and are symmetric, + which sets them apart from the pocket/protein score metrics throughout the + clustering pipeline. + """ + return metric in CHEMICAL_CLUSTER_METRICS + + +def is_ligand_level_metric(metric: str) -> bool: + """Return whether graph nodes for this score are individual ligands.""" + return ( + metric in LIGAND_SCORE_NAMES + or metric in PROTEIN_CLUSTER_METRICS + or metric in CHEMICAL_CLUSTER_METRICS + or metric.startswith(("pocket_", "pli_")) + ) diff --git a/src/plinder/core/scores/protein.py b/src/plinder/core/scores/protein.py index d839e876a..e10796542 100644 --- a/src/plinder/core/scores/protein.py +++ b/src/plinder/core/scores/protein.py @@ -1,203 +1,260 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +"""Query compact chain-level protein similarities.""" + from __future__ import annotations +from pathlib import Path +from typing import Literal + import pandas as pd -from duckdb import sql -from plinder.core.scores.index import query_index -from plinder.core.scores.query import FILTER, FILTERS, make_query -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config +from plinder.core.release import PlinderRelease +from plinder.core.scores.mapping import ( + decode_cigar_residue_positions, + unpack_residue_identities, +) +from plinder.core.scores.query import Filters, read_score_table from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger -from plinder.core.utils.schemas import PROTEIN_SIMILARITY_SCHEMA -LOG = setup_logger(__name__) +OVERLAP_COLUMNS = [ + "query_entry", + "query_chain", + "target_entry", + "target_chain", + "source", + "kind", + "overlapping_residues", + "identical_overlapping_residues", + "query_total_residues", + "target_total_residues", + "query_overlap_fraction", + "target_overlap_fraction", +] @timeit def query_protein_similarity( *, - search_db: str, columns: list[str] | None = None, - filters: FILTERS = None, -) -> pd.DataFrame | None: - """ - Query the protein similarity database for - a given search_db and return the results. - - Parameters - ---------- - search_db : str - the name of the search database - columns : list[str], default=None - the columns to return - filters : list[tuple[str, str, str | set[str]]] - the filters to apply - - Returns - ------- - df : pd.DataFrame | None - the protein similarity results + filters: Filters = None, + release: PlinderRelease | None = None, + include_monomers: bool = False, +) -> pd.DataFrame: + """Query chain-level Foldseek and MMseqs similarities in integer percent. + + Set ``include_monomers`` to include queries from protein chains outside + ligand pockets and protein interfaces. """ - if search_db not in ["apo", "holo", "pred"]: - raise ValueError(f"search_db={search_db} not in ['apo', 'holo', 'pred']") - cfg = get_config() - if isinstance(filters, list): - if len(filters) and not isinstance(filters[0], list): - for i, (col, _, _) in enumerate(filters): - if col == "search_db": - filters.pop(i) - break - dataset = cpl.get_plinder_path(rel=f"{cfg.data.scores}/search_db={search_db}") - query = make_query( - schema=PROTEIN_SIMILARITY_SCHEMA, - dataset=dataset, - filters=filters, - columns=columns, + selected_release = release or PlinderRelease() + paths = [selected_release.fetch("protein_similarity_scores")] + if include_monomers: + paths.append(selected_release.fetch("monomer_similarity_scores")) + return pd.concat( + [read_score_table(path, columns=columns, filters=filters) for path in paths], + ignore_index=True, ) - if query is None: - LOG.warning("try minimally passing filters=[('similarity', '>', 90)]") - return None - return sql(query).to_df() -@timeit -def map_cross_similarity( - df: pd.DataFrame, target_systems: set[str], metric: str -) -> pd.DataFrame: - updated_query_systems = [] - updated_target_systems = [] - for q, t in zip(df["query_system"], df["target_system"]): - if t in target_systems: - updated_query_systems.append(t) - updated_target_systems.append(q) - else: - updated_query_systems.append(q) - updated_target_systems.append(t) - df["updated_query_system"] = updated_query_systems - df["updated_target_system"] = updated_target_systems - idx = df.groupby("updated_query_system")["similarity"].idxmax() - return df.loc[idx][ - ["updated_query_system", "updated_target_system", "similarity"] - ].rename( - columns={ - "updated_query_system": "query_system", - "updated_target_system": "target_system", - "similarity": metric, - } +def _selected_residue_positions( + lookup: Path, + *, + entry: str, + chain: str, +) -> dict[int, int]: + rows = pd.read_parquet( + lookup, + columns=["selected_residue_numbers"], + filters=[("entry_pdb_id", "==", entry), ("chain_asym_id", "==", chain)], ) + if len(rows) != 1: + raise KeyError(f"unknown protein chain {entry}_{chain}") + return { + int(number): position + for position, number in enumerate( + rows.iloc[0]["selected_residue_numbers"], start=1 + ) + } -@timeit -def cross_similarity( +def _pocket_residue_numbers( + release: PlinderRelease, *, - query_systems: set[str], - target_systems: set[str], - metric: str, -) -> pd.DataFrame: - cfg = get_config() - dataset = cpl.get_plinder_path(rel=f"{cfg.data.scores}/search_db=holo") - filters: list[list[FILTER]] = [ - [ - FILTER(("metric", "==", metric)), - FILTER(("query_system", "in", query_systems)), - FILTER(("target_system", "in", target_systems)), - ], - [ - FILTER(("metric", "==", metric)), - FILTER(("query_system", "in", target_systems)), - FILTER(("target_system", "in", query_systems)), + entry: str, + chain: str, +) -> set[int]: + rows = pd.read_parquet( + release.fetch("ligand_pocket_residues"), + columns=["residue_label_seq_id"], + filters=[("entry_pdb_id", "==", entry), ("chain_asym_id", "==", chain)], + ) + return set(rows["residue_label_seq_id"].astype(int)) + + +def _interface_residue_numbers( + release: PlinderRelease, + *, + entry: str, + chain: str, +) -> set[int]: + rows = pd.read_parquet( + release.fetch("interface_annotations"), + columns=[ + "interface_chain_1", + "interface_chain_1_residue_numbers", + "interface_chain_2", + "interface_chain_2_residue_numbers", ], - ] - columns = ["query_system", "target_system", "similarity"] - query = make_query( - schema=PROTEIN_SIMILARITY_SCHEMA, - dataset=dataset, - columns=columns, - filters=filters, + filters=[("entry_pdb_id", "==", entry)], ) - assert query is not None - return map_cross_similarity(sql(query).to_df(), target_systems, metric) + numbers: set[int] = set() + for row in rows.itertuples(index=False): + for instance_chain, residues in ( + (row.interface_chain_1, row.interface_chain_1_residue_numbers), + (row.interface_chain_2, row.interface_chain_2_residue_numbers), + ): + if str(instance_chain).split(".", maxsplit=1)[-1] == chain: + numbers.update(int(number) for number in residues) + return numbers + + +def _residue_positions( + release: PlinderRelease, + lookup: Path, + *, + entry: str, + chain: str, + kind: Literal["pocket", "interface"], +) -> set[int]: + selected = _selected_residue_positions(lookup, entry=entry, chain=chain) + if kind == "pocket": + numbers = _pocket_residue_numbers(release, entry=entry, chain=chain) + else: + numbers = _interface_residue_numbers(release, entry=entry, chain=chain) + return {selected[number] for number in numbers} + + +def _overlap_fraction(overlap: int, total: int) -> float: + return overlap / total if total else 0.0 @timeit -def multi_query_protein_similarity( +def query_chain_overlap( + query_entry: str, + query_chain: str, + target_entry: str, + target_chain: str, *, - system_id: str, - search_db: str, - filter_criteria: dict[str, int], - splits: list[str] | None = None, + kind: Literal["pocket", "interface"], + source: Literal["foldseek", "mmseqs"] | None = None, + search_db: str = "holo", + release: PlinderRelease | None = None, ) -> pd.DataFrame: + """Count aligned pocket or interface residues between two protein chains. + + Chain IDs are label asym IDs. Residues are collected across all ligand + pockets or all protein interfaces involving each chain. One row is returned + per available search backend. """ - Searches the protein similarity database for systems satisfying ALL filter criteria - - Parameters - ---------- - system_id : str - the system_id to search for - search_db : str - the search database to search in - filter_criteria : dict[str, int] - metric and threshold pairs - e.g { - "pocket_fident": 100, - "protein_fident_weighted_sum": 95, - "protein_fident_qcov_weighted_sum": 80, - "pocket_lddt": 20, - "protein_lddt_weighted_sum": 20, - } - splits : list[str] | None, default=None - the splits to search in (only used if search_db="holo") - - Returns - ------- - df : pd.DataFrame - the protein similarity results across all metrics in filter_criteria - """ - if splits is None: - splits = ["train"] - empty_df = pd.DataFrame( - columns=["query_system", "target_system"] + list(filter_criteria.keys()) + if kind not in {"pocket", "interface"}: + raise ValueError("kind must be 'pocket' or 'interface'") + selected_release = release or PlinderRelease() + lookup = selected_release.fetch("alignment_chain_lookup") + query_positions = _residue_positions( + selected_release, + lookup, + entry=query_entry, + chain=query_chain, + kind=kind, ) - if search_db == "holo": - target_systems_df = query_index( - columns=["system_id"], - splits=splits, - ) - if target_systems_df is None: - return empty_df - target_systems = set(target_systems_df["system_id"]) - if len(target_systems) == 0: - return empty_df - filters = [] - for metric, threshold in filter_criteria.items(): - filter = [ - ("metric", "==", metric), - ("similarity", ">=", threshold), - ("query_system", "==", system_id), - ] - if search_db == "holo": - filter.append(("target_system", "in", target_systems)) - filters.append(filter) - links = query_protein_similarity( - search_db=search_db, - columns=["query_system", "target_system", "metric", "similarity"], - filters=filters, + target_positions = _residue_positions( + selected_release, + lookup, + entry=target_entry, + chain=target_chain, + kind=kind, ) - if links is None or len(links) == 0: - return empty_df - links = links.iloc[ - links.groupby(["query_system", "target_system", "metric"], observed=True)[ - "similarity" - ].idxmax() - ] - links = links.pivot( - index=["query_system", "target_system"], - columns="metric", - values="similarity", - ).reset_index() - found_metrics = set(links.columns).intersection(filter_criteria.keys()) - query = " and ".join([f"{m} >= {filter_criteria[m]}" for m in found_metrics]) - return links.query(query) + query_total = len(query_positions) + target_total = len(target_positions) + + sources = (source,) if source is not None else ("foldseek", "mmseqs") + records: list[dict[str, object]] = [] + for alignment_type in sources: + try: + shard = selected_release.fetch( + "alignment_cigar_shard", + search_db=search_db, + alignment_type=alignment_type, + shard=query_entry[-3:-1], + ) + except FileNotFoundError: + if source is not None: + raise + continue + alignments = pd.read_parquet( + shard, + columns=[ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + "query_start", + "target_start", + "cigar", + "selected_residue_identity_bits", + ], + filters=[ + ("query_entry", "==", query_entry), + ("query_chain_mapped", "==", query_chain), + ("target_entry", "==", target_entry), + ("target_chain_mapped", "==", target_chain), + ], + ) + alignments = decode_cigar_residue_positions(alignments, chain_lookup=lookup) + for row in alignments.itertuples(index=False): + aligned_query_positions = [ + int(position) for position in row.query_selected_residue_positions + ] + aligned_target_positions = [ + int(position) for position in row.target_selected_residue_positions + ] + identities = unpack_residue_identities( + row.selected_residue_identity_bits, + len(aligned_target_positions), + ) + overlap_mask = [ + query_position in query_positions + and target_position in target_positions + for query_position, target_position in zip( + aligned_query_positions, + aligned_target_positions, + strict=True, + ) + ] + overlap = sum(overlap_mask) + records.append( + { + "query_entry": query_entry, + "query_chain": query_chain, + "target_entry": target_entry, + "target_chain": target_chain, + "source": alignment_type, + "kind": kind, + "overlapping_residues": overlap, + "identical_overlapping_residues": sum( + identity and overlaps + for identity, overlaps in zip( + identities, overlap_mask, strict=True + ) + ), + "query_total_residues": query_total, + "target_total_residues": target_total, + "query_overlap_fraction": _overlap_fraction(overlap, query_total), + "target_overlap_fraction": _overlap_fraction(overlap, target_total), + } + ) + return pd.DataFrame.from_records(records, columns=OVERLAP_COLUMNS) + + +__all__ = ["query_chain_overlap", "query_protein_similarity"] diff --git a/src/plinder/core/scores/query.py b/src/plinder/core/scores/query.py index 04ff8ef24..bcae68f7d 100644 --- a/src/plinder/core/scores/query.py +++ b/src/plinder/core/scores/query.py @@ -1,311 +1,28 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +"""Read filtered similarity-score Parquet datasets.""" + from __future__ import annotations from pathlib import Path -from typing import List, NewType, Set, Tuple, Union - -import numpy as np -import pyarrow as pa - -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) -SQL_OP_MAP = {"==": "="} -FILTER = NewType("FILTER", Tuple[str, str, Union[str, Set[str]]]) -FILTERS = Union[List[List[FILTER]], List[FILTER], None] - - -def _handle_condition_by_schema( - schema: pa.Schema, col: str, val: str | set[str] -) -> str: - """ - Deal with quoting hell for the varied conditions - and types in the schema. - - Parameters - ---------- - schema : pa.Schema - the schema to use - col : str - the field name to get the type - val : str - the value provided in the filter - - Returns - ------- - val : str - the value to use in the query - """ - try: - dt = schema.types[schema.names.index(col)].to_pandas_dtype() - if np.issubdtype(dt, np.number): - val = val - else: - val = f"'{val}'" - except NotImplementedError: - val = f"'{val}'" - if isinstance(val, (set, list, tuple)): - val = f"({str(val)[1:-1]})" - return val - - -def _handle_condition_by_type(val: str | set[str]) -> str: - """ - Deal with quoting hell for the varied types passed - in the filters. - - Parameters - ---------- - val : str - the value provided in the filter - - Returns - ------- - val : str - the value to use in the query - """ - if isinstance(val, str): - val = f"'{val}'" - elif isinstance(val, (list, set)): - val = f"({str(val)[1:-1]})" - else: - LOG.debug(f"_handle_condition_by_type: type(val)={type(val)} not mutated") - return val - - -def _handle_inner_filter( - filter: FILTER, - schema: pa.Schema | None, -) -> str: - """ - Convert the tuple format of a filter into a valid SQL substring - - Parameters - ---------- - filter : tuple[str, str, str | set[str]] - the filter to apply - schema : pa.Schema | None - the schema to use - - Returns - ------- - str - the formatted SQL filter - """ - if len(filter) != 3: - raise ValueError(f"filters must be (column, operator, value): got {filter}") - col, op, val = filter - if op == "in": - val = _handle_condition_by_type(val) - else: - if schema is not None: - if col not in schema.names: - raise ValueError(f"column={col} not in schema={schema.names}") - val = _handle_condition_by_schema(schema, col, val) - else: - val = _handle_condition_by_type(val) - return f"{col} {SQL_OP_MAP.get(op, op)} {val}" - - -def _handle_filters( - filters: FILTERS, - allow_no_filters: bool, - schema: pa.Schema | None, -) -> list[str | list[str]]: - """ - Format the filters for the query - - Parameters - ---------- - filters : list[tuple[str, str, str | set[str]]], default=None - the filters to apply - allow_no_filters : bool - if True, allow no filters - schema : pa.Schema, default=None - the schema to validate the filters against - - Returns - ------- - filters : list[tuple[str, str, str | set[str]]] - the formatted filters - """ - missing = False - if filters is None: - missing = True - elif not len(filters): - missing = True - if missing and not allow_no_filters: - raise ValueError("no filters provided, aborting query generation!") - wheres: list[str | list[str]] = [] - if filters is not None: - for filter in filters: - if isinstance(filter, list): - inner_wheres: list[str] = [] - for inner_filter in filter: - inner_wheres.append(_handle_inner_filter(inner_filter, schema)) - wheres.append(inner_wheres) - else: - wheres.append(_handle_inner_filter(filter, schema)) - return wheres - - -def _handle_columns( - columns: list[str] | None, - include_filename: bool, - schema: pa.Schema | None, -) -> list[str]: - """ - Format the columns for the query - - Parameters - ---------- - columns : list[str], default=None - the columns to select - include_filename : bool - if True, include the filename in the columns - schema : pa.Schema, default=None - the schema to validate the columns against - """ - cols: list[str] - if schema is not None: - cols = schema.names if columns is None or not len(columns) else columns - if cols != ["*"]: - for col in cols: - if col not in schema.names: - if include_filename and col == "filename": - continue - raise ValueError(f"column={col} not in schema={schema.names}") - else: - cols = columns if columns is not None else ["*"] - return cols - - -def _handle_source( - dataset: Path, - nested: bool, - include_filename: bool, - filename: str | None, -) -> str: - """ - Format the source of data for the query - - Parameters - ---------- - dataset : Path - the dataset to query - nested : bool - if True, select all parquet files in the dataset - include_filename : bool - if True, include the filename in the result - filename : str, default=None - a specific filename to read from if present - - Returns - ------- - content : str - the formatted source - """ - if dataset.is_file(): - content = f"'{dataset.as_posix()}'" - else: - content = f"'{dataset}/*.parquet'" - if nested: - content = f"'{dataset}/**/*.parquet'" - if filename is not None: - content = f"'{dataset}/{filename}'" - if include_filename: - content = f"read_parquet({content}, filename = true)" - return content - - -def _format_query( - columns: list[str], - filters: list[str | list[str]], - source: str, -) -> str: - """ - Pretty format the SQL query for readability of the SQL - syntax when debugging. +from typing import Any, TypeAlias - Parameters - ---------- - columns : list[str] - the columns to select - filters : list[list[str]] | list[str] - the filters to apply - source : str - the source of the data +import pandas as pd - Returns - ------- - qry : str - the formatted SQL query - """ - margin = "\n " - select = margin.join(["", f",{margin}".join(columns)]) - ands = [] - union = "AND" - for ors in filters: - if isinstance(ors, list): - inner = f"{margin} " - union = "OR" - ands.append("".join([f"({inner}", f"{inner}AND ".join(ors), f"{margin})"])) - else: - ands.append(f"{ors}") - where = margin.join(["", f"{margin}{union} {margin}".join(ands)]) - qry = f"""\ -SELECT {select} -FROM - {source}""" - if len(filters): - qry += f"\nWHERE {where}" - if ";" in qry: - raise ValueError(f"query={qry} contains a semicolon!") - LOG.debug("\n" + qry + ";") - return qry +Filter: TypeAlias = tuple[str, str, Any] +Filters: TypeAlias = list[Filter] | list[list[Filter]] | None -def make_query( +def read_score_table( dataset: Path, - schema: pa.Schema | None = None, + *, columns: list[str] | None = None, - filters: FILTERS = None, - nested: bool = False, - allow_no_filters: bool = False, - include_filename: bool = False, - filename: str | None = None, -) -> str | None: - """ - Convert the kwargs commonly passed to pd.read_parquet - into a duckdb SQL query string. Fill in the blanks and - raise an error if no filters are provided. + filters: Filters = None, +) -> pd.DataFrame: + """Read selected score rows without allowing an unbounded scan.""" + if not filters: + raise ValueError("at least one score filter is required") + return pd.read_parquet(dataset, columns=columns, filters=filters) - Parameters - ---------- - schema : pa.Schema - the pyarrow schema of the dataset - dataset : Path - the path to the dataset - columns : list[str], default=None - the columns to select - filters : list[tuple[str, str, str]], default=None - the filters to apply - nested : bool, default=False - if True, select all parquet files in the dataset - allow_no_filters : bool, default=False - if True, allow no filters - include_filename : bool, default=False - if True, include the filename in the result - filename : str, default=None - a specific filename to read from if present - Returns - ------- - query : str | None - the duckdb SQL query string - """ - wheres = _handle_filters(filters, allow_no_filters, schema) - cols = _handle_columns(columns, include_filename, schema) - content = _handle_source(dataset, nested, include_filename, filename) - return f"{_format_query(cols, wheres, content)};" +__all__ = ["Filter", "Filters", "read_score_table"] diff --git a/src/plinder/core/scores/reconstruct.py b/src/plinder/core/scores/reconstruct.py new file mode 100644 index 000000000..4068f73d2 --- /dev/null +++ b/src/plinder/core/scores/reconstruct.py @@ -0,0 +1,597 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Reconstruct bounded similarity subsets from mapped search alignments.""" + +from __future__ import annotations + +from collections import defaultdict +from collections.abc import Callable, Iterable, Mapping +from pathlib import Path + +import pandas as pd + +from plinder.core.release import _release_file +from plinder.core.scores.entries import ( + EntryView, + InterfaceView, + LigandView, + load_entry_views, +) +from plinder.core.scores.mapping import ( + decode_cigar_residue_positions, + expand_residue_positions, +) +from plinder.core.utils.log import setup_logger +from plinder.core.utils.schemas import ( + INTERFACE_SIMILARITY_SCHEMA, + PROTEIN_SIMILARITY_SCHEMA, +) + +ALIGNMENT_TYPES = ("foldseek", "mmseqs") +LOG = setup_logger(__name__) + + +def _pdb_id(identifier: str) -> str: + return identifier.split("__", maxsplit=1)[0] + + +def _pdb_shard(pdb_id: str) -> str: + return pdb_id[-3:-1] + + +def prefetch_similarity_alignments( + query_system_ids: Iterable[str], + *, + search_db: str = "holo", + data_dir: Path | None = None, + include_protein_scores: bool = False, +) -> dict[str, dict[str, Path]]: + """Download or verify only the mapped alignments needed by query systems. + + Calling this on an online node populates the normal PLINDER cache. Calling + it later with offline mode enabled only checks those same local files. + With ``include_protein_scores``, each backend also needs its matching + protein-similarity export shard, which supplies the alignment scores that + the CIGAR shards omit (needed for ligand similarity reconstruction). + """ + if search_db != "holo": + raise NotImplementedError( + "subset reconstruction currently supports search_db='holo' only" + ) + query_pdb_ids = sorted({_pdb_id(value) for value in query_system_ids}) + if not query_pdb_ids: + raise ValueError("query_system_ids must not be empty") + + paths: dict[str, dict[str, Path]] = {} + resolved: dict[tuple[str, str], Path | None] = {} + resolution_errors: dict[tuple[str, str], FileNotFoundError] = {} + for pdb_id in query_pdb_ids: + paths[pdb_id] = {} + shard = _pdb_shard(pdb_id) + for alignment_type in ALIGNMENT_TYPES: + key = (alignment_type, shard) + if key not in resolved: + try: + resolved[key] = _release_file( + "alignment_cigar_shard", + data_dir=data_dir, + description=( + f"{search_db} {alignment_type} mapped alignment " + f"shard {shard}" + ), + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + if include_protein_scores: + _release_file( + "protein_similarity_score_shard", + data_dir=data_dir, + description=( + f"{alignment_type} protein similarity score " + f"shard {shard}" + ), + alignment_type=alignment_type, + shard=shard, + ) + except FileNotFoundError as exc: + resolved[key] = None + resolution_errors[key] = exc + resolved_path = resolved[key] + if resolved_path is not None: + paths[pdb_id][alignment_type] = resolved_path + + if not paths[pdb_id]: + failures = [] + for alignment_type in ALIGNMENT_TYPES: + key = (alignment_type, shard) + if key in resolution_errors: + failures.append(str(resolution_errors[key])) + raise FileNotFoundError( + f"no mapped alignment backend is available for {pdb_id}: " + + "; ".join(failures) + ) + if len(paths[pdb_id]) != len(ALIGNMENT_TYPES): + missing = sorted(set(ALIGNMENT_TYPES) - paths[pdb_id].keys()) + LOG.warning( + f"reconstructing {pdb_id} without unavailable alignment " + f"backend(s): {', '.join(missing)}" + ) + return paths + + +def _load_entry_subset( + *, pdb_ids: set[str], data_dir: Path | None +) -> tuple[dict[str, EntryView], Path]: + index_path = _release_file( + "annotation_table", + data_dir=data_dir, + description="annotation index", + ) + entries = load_entry_views(pdb_ids=pdb_ids, data_dir=data_dir) + if not entries: + raise KeyError(f"no annotation rows found for PDB IDs {sorted(pdb_ids)}") + return entries, index_path.parent.parent + + +def _selected_ligand_ids( + entries: dict[str, EntryView], system_ids: set[str] +) -> set[str]: + ligand_ids: set[str] = set() + for entry in entries.values(): + for system_id, system in entry.systems.items(): + if system_id in system_ids: + ligand_ids.update(ligand.id for ligand in system.ligands.values()) + return ligand_ids + + +def _selected_interfaces( + entries: Mapping[str, EntryView], interface_ids: set[str] +) -> dict[str, InterfaceView]: + available = { + interface_id: interface + for entry in entries.values() + for interface_id, interface in entry.interfaces.items() + } + missing = interface_ids - available.keys() + if missing: + raise KeyError(f"unknown interface system IDs: {sorted(missing)}") + return {interface_id: available[interface_id] for interface_id in interface_ids} + + +def _load_interface_alignments( + alignment_paths: Mapping[str, Mapping[str, Path]], + *, + target_pdb_ids: set[str], + chain_lookup: Path, +) -> pd.DataFrame: + """Load only compact residue maps needed by an interface subset.""" + columns = [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + "query_start", + "target_start", + "cigar", + ] + frames: list[pd.DataFrame] = [] + targets = sorted(target_pdb_ids) + for query_pdb_id, paths in alignment_paths.items(): + for alignment_type, path in paths.items(): + frame = pd.read_parquet( + path, + columns=columns, + filters=[ + ("query_entry", "==", query_pdb_id), + ("target_entry", "in", targets), + ], + ) + if frame.empty: + continue + frame["source"] = alignment_type + frames.append( + expand_residue_positions( + decode_cigar_residue_positions(frame, chain_lookup=chain_lookup), + chain_lookup=chain_lookup, + ) + ) + if not frames: + return pd.DataFrame( + columns=[ + *columns[:5], + "query_selected_residue_numbers", + "target_selected_residue_numbers", + ] + ) + return pd.concat(frames, ignore_index=True) + + +def _interface_side_index( + interfaces: Mapping[str, InterfaceView], +) -> dict[tuple[str, str], list[tuple[str, int, frozenset[int]]]]: + sides: dict[tuple[str, str], list[tuple[str, int, frozenset[int]]]] = defaultdict( + list + ) + for interface in interfaces.values(): + for side, (chain, residues) in enumerate( + ( + (interface.chain_1, interface.chain_1_residue_number_to_index), + (interface.chain_2, interface.chain_2_residue_number_to_index), + ), + start=1, + ): + asym_id = chain.split(".", maxsplit=1)[-1] + sides[(interface.pdb_id, asym_id)].append( + ( + interface.id, + side, + frozenset(residues), + ) + ) + return sides + + +def _as_int_list(value: object) -> list[int]: + if ( + value is None + or isinstance(value, (str, bytes)) + or not isinstance(value, Iterable) + ): + return [] + return [int(item) for item in value] + + +def calculate_interface_similarity_scores( + alignments: pd.DataFrame, + *, + query_interfaces: Mapping[str, InterfaceView], + target_interfaces: Mapping[str, InterfaceView], +) -> pd.DataFrame: + """Calculate directional two-chain interface coverage from compact maps. + + For each backend, the direct and swapped chain assignments are evaluated + as the product of the two directed residue coverages. The better complete + assignment is retained, followed by the better Foldseek/MMseqs backend. + """ + query_sides = _interface_side_index(query_interfaces) + target_sides = _interface_side_index(target_interfaces) + coverage: dict[tuple[str, str, str, int, int], float] = {} + for row in alignments.itertuples(index=False): + source = str(row.source) + query_key = (str(row.query_entry), str(row.query_chain_mapped)) + target_key = (str(row.target_entry), str(row.target_chain_mapped)) + matching_query_sides = query_sides.get(query_key, []) + matching_target_sides = target_sides.get(target_key, []) + if not matching_query_sides or not matching_target_sides: + continue + residue_pairs = list( + zip( + _as_int_list(row.query_selected_residue_numbers), + _as_int_list(row.target_selected_residue_numbers), + ) + ) + if not residue_pairs: + continue + for query_id, query_side, query_residues in matching_query_sides: + if not query_residues: + continue + for target_id, target_side, target_residues in matching_target_sides: + matched_query_residues = { + query_number + for query_number, target_number in residue_pairs + if query_number in query_residues + and target_number in target_residues + } + if not matched_query_residues: + continue + value = len(matched_query_residues) / len(query_residues) + key = (source, query_id, target_id, query_side, target_side) + coverage[key] = max(coverage.get(key, 0.0), value) + + def assignment( + source: str, + query: InterfaceView, + target: InterfaceView, + *, + swapped: bool, + ) -> tuple[float, float, float, str] | None: + target_sides_order = (2, 1) if swapped else (1, 2) + values = [ + coverage.get((source, query.id, target.id, query_side, target_side)) + for query_side, target_side in zip((1, 2), target_sides_order) + ] + first, second = values + if first is None or second is None: + return None + target_chains = (target.chain_2, target.chain_1) if swapped else target.chains + mapping = ";".join( + f"{query_chain}:{target_chain}" + for query_chain, target_chain in zip(query.chains, target_chains) + ) + return first * second, first, second, mapping + + records: list[dict[str, object]] = [] + for query in query_interfaces.values(): + for target in target_interfaces.values(): + if query.id == target.id: + continue + backend_scores: dict[str, tuple[float, float, float, str]] = {} + for source in ALIGNMENT_TYPES: + candidates = [ + result + for swapped in (False, True) + if (result := assignment(source, query, target, swapped=swapped)) + is not None + ] + if candidates: + backend_scores[source] = max( + candidates, + key=lambda result: result[0], + ) + if not backend_scores: + continue + best_score = max(value[0] for value in backend_scores.values()) + best_sources = [ + source + for source, value in backend_scores.items() + if abs(value[0] - best_score) < 1e-12 + ] + source = ( + "both" if len(best_sources) == len(ALIGNMENT_TYPES) else best_sources[0] + ) + mapping_source = ( + "foldseek" if "foldseek" in best_sources else best_sources[0] + ) + records.append( + { + "query_system": query.id, + "target_system": target.id, + "mapping": backend_scores[mapping_source][3], + "source": source, + "metric": "interface_qcov", + "iface1_qcov": backend_scores[mapping_source][1], + "iface2_qcov": backend_scores[mapping_source][2], + "similarity": max(0, min(100, round(best_score * 100))), + } + ) + if not records: + return pd.DataFrame(columns=INTERFACE_SIMILARITY_SCHEMA.names) + return ( + pd.DataFrame.from_records(records, columns=INTERFACE_SIMILARITY_SCHEMA.names) + .sort_values( + ["similarity", "query_system", "target_system"], + ascending=[False, True, True], + ) + .reset_index(drop=True) + ) + + +def _validate_selection( + *, + entries: dict[str, EntryView], + query_system_ids: set[str], + target_system_ids: set[str], + query_ligand_ids: set[str] | None, + target_ligand_ids: set[str] | None, +) -> None: + available_system_ids = { + system_id for entry in entries.values() for system_id in entry.systems + } + missing_system_ids = (query_system_ids | target_system_ids) - available_system_ids + if missing_system_ids: + raise KeyError(f"unknown system IDs: {sorted(missing_system_ids)}") + + for name, selected, systems in [ + ("query_ligand_ids", query_ligand_ids, query_system_ids), + ("target_ligand_ids", target_ligand_ids, target_system_ids), + ]: + if selected is None: + continue + missing = selected - _selected_ligand_ids(entries, systems) + if missing: + raise KeyError( + f"{name} do not belong to selected systems: {sorted(missing)}" + ) + + +def _canonical_ligand_resolver( + *, release_root: Path, data_dir: Path | None +) -> Callable[[LigandView], Path | None]: + def resolve(ligand: LigandView) -> Path | None: + candidates = [ + release_root + / "raw_entries" + / ligand.pdb_id[-3:-1] + / ligand.pdb_id + / "ligand_files" + / f"{ligand.asym_id}.sdf", + release_root + / "ligand_archives" + / ligand.pdb_id + / "ligand_files" + / f"{ligand.asym_id}.sdf", + ] + existing = next((path for path in candidates if path.is_file()), None) + if existing is not None: + return existing + + code = ligand.pdb_id[-3:-1] + archive = _release_file( + "ligand_archive", + data_dir=data_dir, + description=f"canonical ligand archive for {code}", + shard=code, + ) + packed = pd.read_parquet( + archive, + columns=["sdf"], + filters=[ + ("pdb_id", "==", ligand.pdb_id), + ("ligand_asym_id", "==", ligand.asym_id), + ], + ) + if len(packed) != 1: + return None + extracted = ( + archive.parent / ligand.pdb_id / "ligand_files" / f"{ligand.asym_id}.sdf" + ) + extracted.parent.mkdir(exist_ok=True, parents=True) + temporary = extracted.with_suffix(".tmp.sdf") + temporary.write_bytes(packed.iloc[0]["sdf"]) + temporary.replace(extracted) + return extracted if extracted.is_file() else None + + return resolve + + +def reconstruct_similarity_scores( + query_system_ids: Iterable[str], + target_system_ids: Iterable[str], + *, + query_ligand_ids: Iterable[str] | None = None, + target_ligand_ids: Iterable[str] | None = None, + search_db: str = "holo", + include_shape: bool = True, + data_dir: Path | None = None, +) -> pd.DataFrame: + """Reconstruct directed ligand-level scores for a bounded system subset. + + Only mapped Foldseek/MMseqs shards and annotation rows for the requested + systems are loaded. Canonical ligand SDF archives are accessed lazily, and + only after a ligand pair has positive pocket coverage. + """ + query_systems = set(query_system_ids) + target_systems = set(target_system_ids) + if not query_systems or not target_systems: + raise ValueError("query_system_ids and target_system_ids must not be empty") + query_ligands = set(query_ligand_ids) if query_ligand_ids is not None else None + target_ligands = set(target_ligand_ids) if target_ligand_ids is not None else None + + alignment_paths = prefetch_similarity_alignments( + query_systems, + search_db=search_db, + data_dir=data_dir, + include_protein_scores=True, + ) + selected_pdb_ids = { + _pdb_id(system_id) for system_id in query_systems | target_systems + } + entries, release_root = _load_entry_subset( + pdb_ids=selected_pdb_ids, + data_dir=data_dir, + ) + _validate_selection( + entries=entries, + query_system_ids=query_systems, + target_system_ids=target_systems, + query_ligand_ids=query_ligands, + target_ligand_ids=target_ligands, + ) + alignment_chain_lookup = _release_file( + "alignment_chain_lookup", + data_dir=data_dir, + description="alignment chain lookup", + ) + + # Imported lazily so ordinary score parquet queries do not import ingest + # machinery or RDKit shape-alignment code. + from plinder.data.annotations.get_similarity_scores import Scorer + + scorer = Scorer( + entries=entries, + source_to_full_db_file={}, + db_dir=release_root, + scores_dir=release_root, + alignment_chain_lookup=alignment_chain_lookup, + ligand_sdf_resolver=_canonical_ligand_resolver( + release_root=release_root, + data_dir=data_dir, + ), + ) + frames: list[pd.DataFrame] = [] + for pdb_id, paths in alignment_paths.items(): + query_ids = { + system_id for system_id in query_systems if _pdb_id(system_id) == pdb_id + } + frame = scorer.aggregate_scores( + pdb_id, + search_db=search_db, + data_dir=release_root if include_shape else None, + source_to_aln_file={ + f"{search_db}_{alignment_type}": path + for alignment_type, path in paths.items() + }, + query_system_ids=query_ids, + query_ligand_ids=query_ligands, + target_system_ids=target_systems, + target_ligand_ids=target_ligands, + ) + if frame is not None and not frame.empty: + frames.append(frame) + + if not frames: + return pd.DataFrame(columns=PROTEIN_SIMILARITY_SCHEMA.names) + return ( + pd.concat(frames, ignore_index=True) + .sort_values( + [ + "similarity", + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + ], + ascending=[False, True, True, True, True], + ) + .reset_index(drop=True) + ) + + +def reconstruct_interface_similarity_scores( + query_interface_ids: Iterable[str], + target_interface_ids: Iterable[str], + *, + search_db: str = "holo", + data_dir: Path | None = None, +) -> pd.DataFrame: + """Reconstruct directed interface coverage for a bounded interface subset. + + Only the mapped alignment shards for the requested query PDB entries and + chain and interface rows are loaded. The result is therefore + reconstructable from the compact public artifacts without the private + all-vs-all score table used for release clustering. + """ + query_ids = set(query_interface_ids) + target_ids = set(target_interface_ids) + if not query_ids or not target_ids: + raise ValueError( + "query_interface_ids and target_interface_ids must not be empty" + ) + alignment_paths = prefetch_similarity_alignments( + query_ids, + search_db=search_db, + data_dir=data_dir, + ) + selected_pdb_ids = {_pdb_id(value) for value in query_ids | target_ids} + entries, _ = _load_entry_subset( + pdb_ids=selected_pdb_ids, + data_dir=data_dir, + ) + query_interfaces = _selected_interfaces(entries, query_ids) + target_interfaces = _selected_interfaces(entries, target_ids) + alignments = _load_interface_alignments( + alignment_paths, + target_pdb_ids={interface.pdb_id for interface in target_interfaces.values()}, + chain_lookup=_release_file( + "alignment_chain_lookup", + data_dir=data_dir, + description="alignment chain lookup", + ), + ) + return calculate_interface_similarity_scores( + alignments, + query_interfaces=query_interfaces, + target_interfaces=target_interfaces, + ) diff --git a/src/plinder/core/scores/search.py b/src/plinder/core/scores/search.py new file mode 100644 index 000000000..9e845e18a --- /dev/null +++ b/src/plinder/core/scores/search.py @@ -0,0 +1,136 @@ +"""Search PLINDER using an input table, protein structures, or sequences.""" + +from __future__ import annotations + +import shutil +from collections.abc import Iterable +from pathlib import Path +from typing import Any, Literal + +import pandas as pd + +from plinder.core.release import PlinderRelease +from plinder.core.scores.custom import ( + CIF_SEARCH_BACKENDS, + CustomProteinSearchConfig, + CustomScoringResult, + CustomSequenceScoringResult, + score_custom_cif_files, + score_custom_sequence_file, +) +from plinder.core.structure.inputs import ( + find_structure_files, + read_structure_table, + write_search_structure, +) + + +def search( + inputs: str | Path | pd.DataFrame, + *, + output_dir: str | Path, + release: PlinderRelease | None = None, + mode: Literal["auto", "pockets", "ligands", "interfaces", "both"] = "auto", + backends: Iterable[str] | None = None, + threads: int = 1, + search_config: CustomProteinSearchConfig | None = None, + plinder_entry_ids: Iterable[str] | None = None, + store_aligned_pocket_residues: bool = False, + include_monomers: bool = True, +) -> CustomScoringResult | CustomSequenceScoringResult: + """Search with the same structure table accepted by evaluation. + + Tables contain ``input_id``, ``structure_path`` and optional ``ligand_path``. + A receptor and its SDFs share an input ID; paths are relative to the table. + Complete mmCIFs use an empty ligand_path. ``reference_id`` is ignored here. + + For ligand-free queries, pass a FASTA, one PDB/mmCIF, or a folder of those + structures. FASTA searches use MMseqs; structure searches use Foldseek and + MMseqs by default. ``mode='pockets'`` compares protein/pocket features, + ``'ligands'`` includes ligand similarities, and ``'interfaces'`` includes + protein interfaces. ``'both'`` includes both; ``'auto'`` uses applicable + features (ligand comparisons require a table). + + PDB receptors contribute amino-acid residues, including modified amino acids; + other PDB components are omitted. Supply ligand poses through ``ligand_path``. + + The returned result contains paths to score tables and alignment files. + ``chain_similarity_scores`` gives direct protein-chain hits, with query and + target coverage, identity, sequence similarity, and Foldseek lDDT as + integer percentages. FASTA results include the original ``sequence_id``. + With ``include_monomers=True``, chain hits also cover proteins outside + ligand pockets and protein interfaces. Pocket and interface scores still + use their own targets. + ``search_config`` controls search filters. Its shared ``evalue`` defaults to + 0.01; ``foldseek_evalue``, ``mmseqs_evalue`` and ``steam_evalue`` override it + independently for their respective backends. + Input IDs become custom structure IDs in these outputs. Generated ligand + chain IDs map to the original SDF paths in ``inputs/.ligands.tsv``. + """ + if mode not in {"auto", "pockets", "ligands", "interfaces", "both"}: + raise ValueError("mode must be auto, pockets, ligands, interfaces or both") + output_dir = Path(output_dir).resolve() + common: dict[str, Any] = dict( + work_dir=output_dir, + data_dir=release.data_dir if release is not None else None, + threads=threads, + search_config=search_config, + plinder_entry_ids=plinder_entry_ids, + store_aligned_pocket_residues=store_aligned_pocket_residues, + include_monomers=include_monomers, + ) + path = None if isinstance(inputs, pd.DataFrame) else Path(inputs).resolve() + if path is not None and path.name.lower().endswith( + (".fasta", ".fa", ".faa", ".fasta.gz", ".fa.gz", ".faa.gz") + ): + if mode not in {"auto", "pockets"}: + raise ValueError( + "FASTA inputs support pocket search; use structures for ligand/interface comparisons" + ) + return score_custom_sequence_file( + path, + backends=tuple(backends) if backends is not None else ("mmseqs",), + **common, + ) + is_table = path is None or path.suffix.lower() in {".csv", ".tsv", ".parquet"} + if is_table: + structures = read_structure_table(inputs) + else: + if mode in {"ligands", "both"}: + raise ValueError("Use an input table for ligand searches") + assert path is not None + rows = [] + for file in find_structure_files(path): + name = file.stem if file.suffix.lower() == ".gz" else file.name + rows.append({"input_id": Path(name).stem, "structure_path": str(file)}) + if not rows: + raise ValueError(f"No PDB/mmCIF structures found in {path}") + if len({row["input_id"] for row in rows}) != len(rows): + raise ValueError("Structure filenames must have unique basenames") + structures = read_structure_table(pd.DataFrame(rows)) + include_ligands = is_table and mode in {"auto", "ligands", "both"} + sources = [] + for input_id, structure in structures.items(): + original = Path(structure.coordinates) + destination = output_dir / "inputs" / f"{input_id}.cif" + if structure.ligand_sdfs is None and original.suffix.lower() in { + ".cif", + ".mmcif", + }: + destination.parent.mkdir(parents=True, exist_ok=True) + if original.resolve() != destination.resolve(): + shutil.copyfile(original, destination) + else: + write_search_structure( + structure, destination, include_ligands=include_ligands + ) + sources.append(destination) + return score_custom_cif_files( + sources, + backends=tuple(backends) + if backends is not None + else (("mmseqs",) if plinder_entry_ids is not None else CIF_SEARCH_BACKENDS), + include_ligands=None if mode == "auto" and include_ligands else include_ligands, + include_interfaces=None if mode == "auto" else mode in {"interfaces", "both"}, + **common, + ) diff --git a/src/plinder/core/split/__init__.py b/src/plinder/core/split/__init__.py deleted file mode 100644 index 7c8968d91..000000000 --- a/src/plinder/core/split/__init__.py +++ /dev/null @@ -1,3 +0,0 @@ -from .utils import get_split - -__all__ = ["get_split"] diff --git a/src/plinder/core/split/plot.py b/src/plinder/core/split/plot.py deleted file mode 100644 index ebe774d80..000000000 --- a/src/plinder/core/split/plot.py +++ /dev/null @@ -1,832 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from dataclasses import dataclass, field -from pathlib import Path - -import numpy as np -import pandas as pd - -from plinder.core.index.utils import get_plindex - -try: - import matplotlib.pyplot as plt - import mols2grid - import seaborn as sns - from matplotlib_venn import venn3 - from scipy.stats import ks_2samp -except ImportError: - raise ImportError("Please run: pip install plinder[plots] to use this module") - - -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -def get_ks_test( - df1: pd.DataFrame, df2: pd.DataFrame, metric: str -) -> tuple[float, float]: - res = ks_2samp( - df1[metric], - df2[metric], - method="auto", - axis=0, - nan_policy="omit", - keepdims=False, - ) - return res.statistic, res.pvalue - - -def label_has_mms_within_subset( - mms_df: pd.DataFrame, subset: set[str], minimum_count: int -) -> tuple[pd.DataFrame, set[str]]: - mms_df = mms_df[mms_df["system_id"].isin(subset)].reset_index(drop=True) - LOG.info( - f"mmp series after subset {len(mms_df.index)} records for {mms_df['system_id'].nunique()} systems" - ) - # count number of unique ligands (not counting repeats) - mms_count = mms_df.groupby("congeneric_id")["congeneric_ligand_ccd_code"].agg( - "nunique" - ) - mms_df["mms_unique_count"] = mms_df["congeneric_id"].map(mms_count) - good_mms_systems = set( - mms_df[mms_df["mms_unique_count"] >= minimum_count]["system_id"] - ) - return mms_df, good_mms_systems - - -@dataclass -class SplitPropertiesPlotter: - data_dir: Path - split_file: Path - output_dir: Path - stratified_files: dict[str, Path] = field(default_factory=dict) - plindex: pd.DataFrame = field(init=False) - system_plindex: pd.DataFrame = field(init=False) - mms_count: int = field(default=3) - colors: dict[str, str] = field( - default_factory=lambda: { - "train": "#ff9999", # Light red - "test": "#66b3ff", # Light blue - "val": "#99ff99", # Light green - "removed": "#d3d3d3", # Light grey - "train_text": "red", - "test_text": "blue", - "val_text": "green", - "False": "#D3D3D3", - "True": "#99ff99", - } - ) - system_descriptors: dict[str, int | None] = field( - default_factory=lambda: { - # ligand - "ligand_molecular_weight": 50, - "ligand_tpsa": 10, - "ligand_num_heavy_atoms": 5, - "ligand_num_rot_bonds": 2, - "ligand_num_rings": 1, - "ligand_crippen_clogp": 1, - # pocket - "system_proper_num_pocket_residues": 5, - # protein - "system_protein_chains_total_length": None, - } - ) - priority_columns: list[str] = field( - default_factory=lambda: [ - "system_has_binding_affinity", - "system_has_mms", - "system_has_apo_or_pred", - "system_ligand_has_lipinski", - "system_pass_validation_criteria", - "system_pass_statistics_criteria", - ] - ) - domain_columns: list[str] = field( - default_factory=lambda: [ - "system_pocket_ECOD_t_name", - "system_pocket_CATH", - "system_pocket_SCOP2B", - "system_pocket_Pfam", - ] - ) - ligand_types: list[str] = field( - default_factory=lambda: [ - f"system_ligand_has_{x}" - for x in [ - "lipinski", - "covalent", - "cofactor", - "oligo", - "ion", - "fragment", - "artifact", - "other", - ] - ] - ) - diversity_columns: dict[str, str] = field( - default_factory=lambda: { - "system_id": "Systems", - "entry_pdb_id": "PDB IDs", - "system_proper_unique_ccd_codes": "Ligand CCD codes", - "pli_unique_qcov__50__community": "PLI community", - "pocket_qcov__50__community": "Pocket community", - "tanimoto_similarity_max__50__community": "Ligand community", - } - ) - - @classmethod - def from_files( - cls, - data_dir: Path, - split_file: Path, - output_dir: Path = Path("split_plots"), - plindex_file: Path | None = None, - stratified_train_test_file: Path | None = None, - stratified_train_val_file: Path | None = None, - stratified_val_test_file: Path | None = None, - mms_count: int = 3, - make_plots: bool = True, - ) -> "SplitPropertiesPlotter": - stratified_files = {} - if stratified_train_test_file is not None: - stratified_files["train_vs_test"] = stratified_train_test_file - if stratified_train_val_file is not None: - stratified_files["train_vs_val"] = stratified_train_val_file - if stratified_val_test_file is not None: - stratified_files["val_vs_test"] = stratified_val_test_file - plotter = cls( - data_dir=data_dir, - split_file=split_file, - stratified_files=stratified_files, - output_dir=output_dir, - mms_count=mms_count, - ) - if plindex_file is None: - plindex = get_plindex().drop(columns=["split"]) - else: - plindex = pd.read_parquet(plindex_file) - plotter.plindex = plotter.merge_splits_and_plindex(plindex) - plotter.system_plindex = plotter.plindex.drop_duplicates("system_id") - plotter.merge_stratification() - if make_plots: - plotter.plot_all() - return plotter - - def __post_init__(self) -> None: - self.output_dir.mkdir(parents=True, exist_ok=True) - - def save_ligand_report_html( - self, - split_name: str, - smiles_col: str = "ligand_rdkit_canonical_smiles", - bg_color_col: str = "system_has_mms", - sort_col: str = "system_id", - ) -> None: - color_col = f"tanimoto_similarity_max__train_vs_{split_name}" - df = self.plindex[ - (self.plindex["split"] == split_name) - & (~self.plindex["ligand_is_ion"]) - & (~self.plindex["ligand_is_artifact"]) - ] - system_df = df.drop_duplicates("system_id") - grouped_smiles_df = ( - df.groupby("system_id")[smiles_col].agg(list).apply(".".join).reset_index() - ) - df = system_df.merge(grouped_smiles_df, on="system_id", suffixes=["_", ""]) - - grid = mols2grid.MolGrid( - df, - smiles_col=smiles_col, - ) - grid.save( - self.output_dir / f"{split_name}.html", - # rename columns for easier interpretation and formatting - rename={ - "pli_unique_qcov__50__community": "PLI community ID", - "tanimoto_similarity_max__50__community": "Ligand community ID", - "tanimoto_similarity_max__30__community": "Ligand community ID", - "system_num_protein_chains": "Receptor chain count", - "system_proper_num_ligand_chains": "Ligand count", - }, - # set what's displayed on the grid - subset=[ - "system_id", - "img", - "Ligand community ID", - "PLI community ID", - color_col, - ], - # set what's displayed on the hover tooltip - tooltip=[ - "Receptor chain count", - "Ligand count", - "system_has_binding_affinity", - "system_has_mms", - "system_has_apo_or_pred", - "system_ligand_has_lipinski", - "system_ligand_has_cofactor", - ], - n_items_per_page=48, - # style for the grid labels and tooltips - style={ - color_col: lambda x: "color: red; font-weight: bold;" if x > 30 else "", - "__all__": lambda x: "background-color: azure;" - if x[bg_color_col] - else "", - }, - transform={color_col: lambda x: round(x, 0)}, - # sort the grid in a different order by default - sort_by=sort_col, - ) - - def merge_splits_and_plindex(self, plindex: pd.DataFrame) -> pd.DataFrame: - split = pd.read_parquet(self.split_file) - plindex = plindex[plindex["system_id"].isin(split["system_id"])].reset_index( - drop=True - ) - plindex = pd.merge(plindex, split, on="system_id", suffixes=("", "_y")) - mms_df = pd.read_parquet(self.data_dir / "mmp/plinder_mmp_series.parquet") - split_subdf = plindex[ - plindex["system_pass_validation_criteria"].fillna(False) - ].drop_duplicates("system_id") - good_mms_systems = set() - for split in plindex["split"].unique(): - split_systems = set( - split_subdf[split_subdf["split"] == split]["system_id"].unique() - ) - good_mms_systems |= label_has_mms_within_subset( - mms_df, - split_systems, - self.mms_count, - )[1] - plindex["system_has_mms"] = plindex["system_id"].isin(good_mms_systems) - - return plindex - - def merge_stratification(self) -> None: - self.stratified = { - split: pd.read_parquet(self.stratified_files[split]) - .drop_duplicates("system_id") - .rename( - mapper=lambda x: f"{x}__{split}" - if x != "system_id" and "novel" not in x - else x, - axis=1, - ) - for split in self.stratified_files - } - for split in self.stratified: - self.system_plindex = self.system_plindex.merge( - self.stratified[split], - on="system_id", - how="left", - ) - self.plindex = self.plindex.merge( - self.stratified[split], - on="system_id", - how="left", - ) - - def plot_ligands(self, split_names: list[str] = ["test", "val"]) -> None: - plindex = self.plindex[ - self.plindex["ligand_is_proper"] & self.plindex["split"].isin(split_names) - ] - for split in split_names: - ligand_df = plindex[plindex["split"] == split][ - ["system_id", "ligand_rdkit_canonical_smiles"] - ].reset_index(drop=True) - if split in self.stratified_files: - stratified = pd.read_parquet(self.stratified_files[split]) - stratified["novel_ligand"] = stratified["tanimoto_similarity_max"] < 30 - ligand_df = ligand_df.merge( - stratified[ - ["system_id", "tanimoto_similarity_max", "novel_ligand"] - ], - on="system_id", - how="left", - ) - - print(f"{split}: {len(ligand_df)}") - - def plot_split_proportions(self) -> None: - fig, ax = plt.subplots() - counts = self.system_plindex["split"].value_counts() - ax.pie( - counts, - labels=counts.index, - autopct="%1.1f%%", - colors=[self.colors[x] for x in counts.index], - ) - ax.set_title("Split proportions") - plt.savefig(self.output_dir / "split_proportions.png") - - def print_stratification_table(self) -> None: - if len(self.stratified) == 0: - LOG.info("No stratified data found, skipping stratification table") - return - stratified_dfs = { - split: self.stratified[split][ - [c for c in self.stratified[split].columns if "novel" in c] - ] - .apply(lambda x: x.value_counts()) - .fillna(0) - .astype(int) - for split in self.stratified - } - df_combined = pd.concat(stratified_dfs.values(), keys=stratified_dfs.keys()) - df_combined = df_combined.reset_index().rename(columns={"level_0": "split"}) - df_combined = ( - df_combined[df_combined["level_1"]] - .drop(columns=["level_1"]) - .reset_index(drop=True) - ) - df_combined["total"] = df_combined["split"].apply( - lambda x: self.system_plindex[ - self.system_plindex["split"] == x.split("_")[-1] - ].shape[0] - ) - df_combined["split"] = df_combined["split"].apply( - lambda x: x.replace("_", " ").upper() - ) - df_combined.to_csv(self.output_dir / "stratification_table.csv", index=False) - - def print_overall_diversity(self) -> None: - cluster_df = pd.DataFrame( - { - col: self.system_plindex.groupby("split")[col].nunique() - for col in self.diversity_columns - } - ).rename(columns=self.diversity_columns) - cluster_df.to_csv(self.output_dir / "overall_diversity.csv", index=True) - - def plot_molecular_descriptors( - self, val_label: str = "val", test_label: str = "test" - ) -> None: - fig, axes = self.get_axes(len(self.system_descriptors)) - plindex_to_use = self.plindex[self.plindex["ligand_is_proper"]].reset_index( - drop=True - ) - for i, prop in enumerate(self.system_descriptors): - stat, pval = get_ks_test( - plindex_to_use[plindex_to_use.split == val_label][[prop]], - plindex_to_use[plindex_to_use.split == test_label][[prop]], - metric=prop, - ) - self.plot_hist_plot( - plindex_to_use, - prop, - axes[i], - ) - ks_info = f"KS test ({val_label}/{test_label}):\nstatistic = {stat:.3f}\np-value = {pval:.3e}" - axes[i].text( - 0.95, - 0.05, - ks_info, - transform=axes[i].transAxes, - verticalalignment="bottom", - horizontalalignment="right", - bbox=dict(boxstyle="round", facecolor="white", alpha=0.8), - fontsize=8, - ) - self.clear_unused_axes(axes, len(self.system_descriptors)) - plt.tight_layout() - plt.savefig(self.output_dir / "molecular_descriptors.png") - - def plot_hist_plot(self, df: pd.DataFrame, plot_metric: str, ax: plt.Axes) -> None: - if plot_metric.startswith("system"): - df = df.drop(columns=["system_id"]) - sns.histplot( - df, - x=plot_metric, - hue="split", - hue_order=["train", "val", "test"], - element="step", - stat="density", - common_norm=False, - binwidth=self.system_descriptors[plot_metric], - bins=None - if self.system_descriptors[plot_metric] - else np.linspace(0, 4, 50), - log_scale=plot_metric.startswith("system_protein_chains_total_length"), - ax=ax, - palette=self.colors, - ) - ax.set_xlabel("") - name = ( - plot_metric.replace("system_", "") - .replace("proper", "") - .replace("ligand_", "") - .replace("protein_chains_asym_id", "protein") - .replace("protein_chains_", "") - .replace("_", " ") - .upper() - ) - ax.set_title(name) - - def plot_priorities(self) -> None: - fig, axes = self.get_axes(len(self.priority_columns)) - - for idx, column in enumerate(self.priority_columns): - column_data = self.system_plindex[["split", column]].astype(str) - data = column_data.groupby("split")[column].value_counts() - percentages = column_data.groupby("split")[column].value_counts( - normalize=True - ) - split_order = ["train", "val", "test", "removed"] - percentages = percentages.reindex(split_order, level=0) - unstacked = percentages.unstack().loc[split_order].fillna(0) * 100 - unstacked = unstacked[list(unstacked.columns)] - - unstacked.plot( - kind="bar", - stacked=True, - ax=axes[idx], - color=[self.colors[x] for x in unstacked.columns], - rot=0, - legend=False, - ) - - axes[idx].set_title(column.replace("system_", "").replace("_", " ").title()) - axes[idx].set_ylabel("Systems (%)") - axes[idx].set_ylim(0, 100) - axes[idx].set_xlabel("") - - names = percentages.index.get_level_values(0).unique() - for c in axes[idx].containers: - labels = [] - for v in names: - key = (v, c.get_label()) - if key in data.index: - labels.append(int(data[key])) - else: - labels.append(0) - axes[idx].bar_label(c, labels=labels, label_type="center", fontsize=12) - self.clear_unused_axes(axes, len(self.priority_columns)) - fig.suptitle("Priorities across splits", fontsize=16) - handles, labels = axes[0].get_legend_handles_labels() - fig.legend(handles, labels, loc="upper left", ncol=2) - plt.tight_layout() - plt.savefig(self.output_dir / "priorities.png") - - def plot_venn(self, column: str, ax: plt.Axes, label: str) -> None: - per_split = { - split: self.system_plindex[ - self.system_plindex[column].notna() - & (self.system_plindex["split"] == split) - ][["system_id", column]] - for split in ["train", "val", "test"] - } - - per_split_groups = {split: set(per_split[split][column]) for split in per_split} - - v = venn3( - ( - per_split_groups["train"], - per_split_groups["val"], - per_split_groups["test"], - ), - set_labels=None, - ax=ax, - alpha=0.6, - set_colors=( - self.colors["train"], - self.colors["val"], - self.colors["test"], - ), - ) - - for idx in ["100", "010", "001", "110", "101", "011", "111"]: - if v.get_patch_by_id(idx): - if idx == "100": - groups = per_split_groups["train"] - ( - per_split_groups["val"] | per_split_groups["test"] - ) - systems = { - "train": per_split["train"][ - per_split["train"][column].isin(groups) - ] - } - elif idx == "010": - groups = per_split_groups["val"] - ( - per_split_groups["train"] | per_split_groups["test"] - ) - systems = { - "val": per_split["val"][per_split["val"][column].isin(groups)] - } - elif idx == "001": - groups = per_split_groups["test"] - ( - per_split_groups["train"] | per_split_groups["val"] - ) - systems = { - "test": per_split["test"][ - per_split["test"][column].isin(groups) - ] - } - elif idx == "110": - groups = ( - per_split_groups["train"] - & per_split_groups["val"] - per_split_groups["test"] - ) - systems = { - "train": per_split["train"][ - per_split["train"][column].isin(groups) - ], - "val": per_split["val"][per_split["val"][column].isin(groups)], - } - elif idx == "101": - groups = ( - per_split_groups["train"] - & per_split_groups["test"] - per_split_groups["val"] - ) - systems = { - "train": per_split["train"][ - per_split["train"][column].isin(groups) - ], - "test": per_split["test"][ - per_split["test"][column].isin(groups) - ], - } - elif idx == "011": - groups = ( - per_split_groups["val"] - & per_split_groups["test"] - per_split_groups["train"] - ) - systems = { - "val": per_split["val"][per_split["val"][column].isin(groups)], - "test": per_split["test"][ - per_split["test"][column].isin(groups) - ], - } - elif idx == "111": - groups = ( - per_split_groups["train"] - & per_split_groups["val"] - & per_split_groups["test"] - ) - systems = { - "train": per_split["train"][ - per_split["train"][column].isin(groups) - ], - "val": per_split["val"][per_split["val"][column].isin(groups)], - "test": per_split["test"][ - per_split["test"][column].isin(groups) - ], - } - - n = len(groups) - if n == 0: - v.get_label_by_id(idx).set_text("") - continue - v.get_label_by_id(idx).set_text(str(n)) - - x, y = v.get_label_by_id(idx).get_position() - y += 0.06 - v.get_label_by_id(idx).set_position((x, y)) - for split in systems: - n = len(systems[split]) - if n == 0: - continue - y -= 0.04 - ax.text( - x, - y, - str(n), - color=self.colors[f"{split}_text"], - ha="center", - va="center", - ) - - ax.set_title(label, fontsize=15) - - def plot_domain_classifications(self) -> None: - fig, axes = self.get_axes(len(self.domain_columns)) - for i, c in enumerate(self.domain_columns): - self.plot_venn( - c, axes[i], c.replace("system_pocket_", "").replace("_", " ").upper() - ) - self.clear_unused_axes(axes, len(self.domain_columns)) - fig.suptitle("Domain Classifications") - plt.tight_layout() - plt.savefig(self.output_dir / "domain_classifications.png") - - def get_axes(self, num_plots: int) -> tuple[plt.Figure, np.ndarray]: - num_cols = int(np.ceil(np.sqrt(num_plots))) - num_rows = int(np.ceil(num_plots / num_cols)) - fig, axes = plt.subplots( - num_rows, num_cols, figsize=(5 * num_cols, 5 * num_rows) - ) - return fig, axes.flatten() - - def clear_unused_axes(self, axes: np.ndarray, num_plots: int) -> None: - for j in range(num_plots, len(axes)): - axes[j].axis("off") - - def plot_clusters(self, cluster: str = "community", threshold: int = 50) -> None: - cluster_names = [ - c - for c in self.system_plindex.columns - if c.endswith(f"__{threshold}__{cluster}") - and "weighted_max" not in c - and ("tanimoto" in c or "max" not in c) - ] - - fig, axes = self.get_axes(len(cluster_names)) - - for i, c in enumerate(cluster_names): - name = ( - c.replace(f"__{threshold}__{cluster}", "") - .replace("weighted_sum", "") - .replace("max", "") - ) - if name.startswith("protein"): - name = name.replace("qcov", "global") - else: - name = name.replace("qcov", "shared") - name = name.replace("_", " ").upper() - self.plot_venn( - c, - axes[i], - name, - ) - - self.clear_unused_axes(axes, len(cluster_names)) - - fig.suptitle(f"Clusters ({cluster.capitalize()}, {threshold}%)", fontsize=16) - plt.tight_layout() - plt.savefig(self.output_dir / "plinder_clusters.png") - - def plot_ligand_types(self) -> None: - counts_per_split = ( - self.system_plindex.groupby("split")[self.ligand_types] - .mean() - .mul(100) - .to_dict() - ) - labels = [ - c.replace("system_ligand_has_", "").capitalize() for c in self.ligand_types - ] - split_names = ["train", "val", "test", "removed"] - fig, axes = self.get_axes(len(split_names)) - - bar_colors = plt.cm.Pastel2.colors - for i, split in enumerate(split_names): - split_data = self.system_plindex[self.system_plindex["split"] == split] - total_systems = len(split_data) - percentages = [counts_per_split[c][split] for c in self.ligand_types] - counts = [int(p / 100 * total_systems) for p in percentages] - - bars = axes[i].bar( - np.arange(len(labels)), - percentages, - width=1, - color=bar_colors, - edgecolor="black", - label=split, - linewidth=1, - ) - axes[i].set_xticks(np.arange(len(labels))) - axes[i].set_xticklabels(labels, rotation=70) - axes[i].set_ylim(0, 100) - axes[i].set_title(f"{split.capitalize()} (Total: {total_systems})") - - # Add count labels to bars - for bar, count in zip(bars, counts): - axes[i].text( - bar.get_x() + bar.get_width() / 2.0, - bar.get_height() + 2, - f"{count}", - ha="center", - va="bottom", - rotation=70, - fontsize=10, - ) - fig.suptitle("Distribution of Ligand Types Contained in Systems") - self.clear_unused_axes(axes, len(split_names)) - plt.tight_layout() - plt.savefig(self.output_dir / "ligand_types.png") - - def plot_chain_composition(self) -> None: - split_names = ["train", "val", "test", "removed"] - fig, axes = self.get_axes(len(split_names)) - - for i, split in enumerate(split_names): - split_stats = self.system_plindex[self.system_plindex["split"] == split][ - [ - "system_num_protein_chains", - "system_proper_num_ligand_chains", - ] - ] - counts = { - "Single Protein & Single Ligand": split_stats[ - (split_stats["system_num_protein_chains"] == 1) - & (split_stats["system_proper_num_ligand_chains"] == 1) - ].shape[0], - "Single Protein & Multiple Ligands": split_stats[ - (split_stats["system_num_protein_chains"] == 1) - & (split_stats["system_proper_num_ligand_chains"] > 1) - ].shape[0], - "Multiple Proteins & Single Ligand": split_stats[ - (split_stats["system_proper_num_ligand_chains"] == 1) - & (split_stats["system_num_protein_chains"] > 1) - ].shape[0], - "Multiple Proteins & Multiple Ligands": split_stats[ - (split_stats["system_proper_num_ligand_chains"] > 1) - & (split_stats["system_num_protein_chains"] > 1) - ].shape[0], - } - - wedges, texts, autotexts = axes[i].pie( - list(counts.values()), - colors=plt.cm.Pastel2.colors, - autopct=lambda pct: f"{pct:.1f}%\n{int(pct/100.*sum(counts.values())):d}", - textprops={"fontsize": 8}, - wedgeprops={"linewidth": 0.5, "edgecolor": "black"}, - ) - axes[i].set_title(f"{split.capitalize()} ({sum(counts.values())})") - - self.clear_unused_axes(axes, len(split_names)) - fig.suptitle("System Chain Composition") - fig.legend(wedges, list(counts.keys()), loc="lower center", ncol=2) - plt.tight_layout() - plt.savefig(self.output_dir / "chain_composition.png") - - def plot_all(self) -> None: - self.plot_split_proportions() - self.print_stratification_table() - try: - if "train_vs_test" in self.stratified.keys(): - self.save_ligand_report_html("test") - if "train_vs_val" in self.stratified.keys(): - self.save_ligand_report_html("val") - except Exception as e: - LOG.error(f"error saving ligand report: {e}") - self.print_overall_diversity() - self.plot_molecular_descriptors() - self.plot_priorities() - self.plot_domain_classifications() - self.plot_clusters() - self.plot_ligand_types() - self.plot_chain_composition() - - -def main() -> None: - import argparse - - parser = argparse.ArgumentParser(description="Compare split properties") - parser.add_argument( - "--split_file", - type=Path, - help="Path to split file", - ) - parser.add_argument( - "--data_dir", - type=Path, - help="Path to plinder data", - ) - parser.add_argument( - "--stratified_train_test_file", - type=Path, - help="Path to stratified train vs test file", - ) - parser.add_argument( - "--stratified_train_val_file", - type=Path, - help="Path to stratified train vs val file", - ) - parser.add_argument( - "--stratified_val_test_file", - type=Path, - help="Path to stratified val vs test file", - ) - parser.add_argument( - "--output_dir", - type=Path, - help="Path to output directory", - default=Path("split_plots"), - ) - parser.add_argument( - "--mms_count", - type=int, - help="Number of systems to consider as an MMS", - default=3, - ) - - args = parser.parse_args() - - SplitPropertiesPlotter.from_files( - split_file=args.split_file, - data_dir=args.data_dir, - stratified_train_test_file=args.stratified_train_test_file, - stratified_train_val_file=args.stratified_train_val_file, - stratified_val_test_file=args.stratified_val_test_file, - mms_count=args.mms_count, - output_dir=args.output_dir, - ) - - -if __name__ == "__main__": - main() diff --git a/src/plinder/core/split/utils.py b/src/plinder/core/split/utils.py deleted file mode 100644 index 34411e678..000000000 --- a/src/plinder/core/split/utils.py +++ /dev/null @@ -1,42 +0,0 @@ -from typing import Optional - -import pandas as pd -from omegaconf import DictConfig - -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config -from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - -_SPLIT = None - - -@timeit -def get_split( - *, - cfg: Optional[DictConfig] = None, -) -> pd.DataFrame: - """ - Fetch the plinder split and cache it - - Parameters - ---------- - cfg : DictConfig, default=None - the plinder-core config - - Returns - ------- - pd.DataFrame - the plinder split - """ - global _SPLIT - if _SPLIT is not None: - return _SPLIT - cfg = cfg or get_config() - suffix = f"{cfg.data.splits}/{cfg.data.split_file}" - split = cpl.get_plinder_path(rel=suffix) - LOG.info(f"reading {split}") - _SPLIT = pd.read_parquet(split) - return _SPLIT diff --git a/src/plinder/core/structure/atoms.py b/src/plinder/core/structure/atoms.py index f0793d7af..b9db31480 100644 --- a/src/plinder/core/structure/atoms.py +++ b/src/plinder/core/structure/atoms.py @@ -3,23 +3,19 @@ from __future__ import annotations import gzip +from collections.abc import Iterable, Sequence from pathlib import Path from typing import Any, Union +import biotite.sequence as seq +import biotite.sequence.align as align import numpy as np from biotite import TextFile from biotite.structure import get_residues from biotite.structure.atoms import AtomArray, AtomArrayStack -from biotite.structure.io.pdbx import get_structure +from biotite.structure.io.pdbx import CIFFile, get_structure, set_structure from numpy.typing import NDArray -from rdkit.Chem import Mol - -from plinder.core.structure.vendored import ( - _convert_resn_to_sequence_and_numbering, - _get_structure_and_res_info, - align_sequences, - apply_mask, -) + from plinder.core.utils import constants as pc from plinder.core.utils.log import setup_logger @@ -99,57 +95,111 @@ def atom_array_from_cif_file( return structure +def write_cif(arr: AtomArray, filepath: Path) -> None: + """Write an AtomArray to an mmCIF file whose data block is the file stem.""" + filepath = Path(filepath) + if filepath.suffix != ".cif": + raise ValueError(f"mmCIF output must end in .cif, got {filepath}") + filepath.parent.mkdir(exist_ok=True, parents=True) + cif_file = CIFFile() + set_structure(cif_file, arr, data_block=filepath.stem) + cif_file.write(str(filepath)) + + +def apply_mask(atoms: _AtomArrayOrStack, mask: NDArray[np.bool_]) -> _AtomArrayOrStack: + """Filter the atoms of an AtomArray or AtomArrayStack with a boolean mask.""" + if isinstance(atoms, AtomArray): + return atoms[mask] + if isinstance(atoms, AtomArrayStack): + return atoms[..., mask] + raise TypeError("atoms must be an AtomArray or AtomArrayStack") + + +def resn2seq(resn: Iterable[str]) -> str: + """Convert residue names to one-letter code, with ``X`` for unknown names. + + Selenocysteine and pyrrolysine become cysteine and lysine because + biotite's protein alphabet has no ``U`` or ``O``. + """ + three_to_one = pc.three_to_one_noncanonical_mapping + substitutions = {"U": "C", "O": "K"} + return "".join( + substitutions.get(one, one) + for one in (three_to_one.get(three, "X") for three in resn) + ) + + +def align_sequences( + ref_seq: str, + subject_seq: str, + ref_numbering: Sequence[int] | None = None, + subject_numbering: Sequence[int] | None = None, +) -> tuple[str, str, list[int], list[int]]: + """Globally align two sequences and return their matched residues. + + The alignment uses BLOSUM62 with affine gap penalties and no terminal + penalty. Only positions where both sequences carry a known residue are + kept, and returned as the two mapped sequences plus their residue + numbering (1-based unless numbering is given). + """ + alignment = align.align_optimal( + seq.ProteinSequence(subject_seq), + seq.ProteinSequence(ref_seq), + align.SubstitutionMatrix.std_protein_matrix(), + gap_penalty=(-10, -1), + terminal_penalty=False, + local=False, + max_number=1, + )[0] + subject_symbols, ref_symbols = align.get_symbols(alignment) + if ref_numbering is None: + ref_numbering = list(range(1, len(ref_seq) + 1)) + if subject_numbering is None: + subject_numbering = list(range(1, len(subject_seq) + 1)) + ref_mapped = "" + subject_mapped = "" + ref_numbering_mapped: list[int] = [] + subject_numbering_mapped: list[int] = [] + ref_index = -1 + subject_index = -1 + for subject_symbol, ref_symbol in zip(subject_symbols, ref_symbols): + if ref_symbol: + ref_index += 1 + if subject_symbol: + subject_index += 1 + if ref_symbol and subject_symbol and "X" not in (ref_symbol, subject_symbol): + ref_numbering_mapped.append(int(ref_numbering[ref_index])) + subject_numbering_mapped.append(int(subject_numbering[subject_index])) + ref_mapped += ref_symbol + subject_mapped += subject_symbol + return ref_mapped, subject_mapped, ref_numbering_mapped, subject_numbering_mapped + + def get_residue_index_mapping_mask( ref_seqs: dict[str, str], subject_arr: _AtomArrayOrStack -) -> dict[str, list[int]]: +) -> dict[str, NDArray[np.float64]]: + """Mark which reference-sequence positions are resolved in each chain.""" mask_map = {} - for reference_chain, ref_seq in ref_seqs.items(): - # refernece and subject chain are the same - subject_chain = reference_chain - subject_mask = subject_arr.chain_id == subject_chain - subject_ch_arr = apply_mask(subject_arr, subject_mask) - - subj_info = _get_structure_and_res_info(subject_ch_arr) - subj_seq, subj_numbering = _convert_resn_to_sequence_and_numbering(subj_info) - alignments = align_sequences( - ref_seq, subj_seq, ref_numbering=None, subject_numbering=subj_numbering + for chain, ref_seq in ref_seqs.items(): + # The reference and subject chain IDs are the same. + subject_ch_arr = apply_mask(subject_arr, subject_arr.chain_id == chain) + subj_numbering, subj_resn = get_residues(subject_ch_arr) + _, _, ref_numbering_mapped, _ = align_sequences( + ref_seq, + resn2seq(subj_resn), + subject_numbering=subj_numbering.tolist(), ) - ( - _, - _, - ref_numbering_mapped, - _, - ) = alignments + resolved = set(ref_numbering_mapped) mask = np.zeros(len(ref_seq)) for i in range(len(mask)): - if (i + 1) in ref_numbering_mapped: + if (i + 1) in resolved: mask[i] = 1 - mask_map[reference_chain] = mask + mask_map[chain] = mask return mask_map -def get_ligand_atom_index_mapping_mask( - ref_mol: Mol, matching_indices: tuple[int, ...] -) -> NDArray[np._int]: - mask = np.zeros(len(ref_mol.GetAtoms())) - for atm_idx in range(len(mask)): - if atm_idx in matching_indices: - mask[atm_idx] = 1 - return mask - - -def make_one_hot_atom_features(atom_name: list[str]) -> list[int]: - allowed_atom_names = ["C", "N", "O", "S", "P"] - striped_atom_name = "".join(filter(lambda x: not x.isdigit(), atom_name))[0] - return [1 if striped_atom_name == atm else 0 for atm in allowed_atom_names] - - -def _convert_pdb_atom_name_to_elem_symbol(atom_name: str) -> str: - return "".join(filter(lambda x: not x.isdigit(), atom_name))[0] - - def get_per_residue_mask( - residue_reference_atom_list: list[str], atom_list: list[str] + residue_reference_atom_list: Sequence[str], atom_list: Sequence[str] ) -> list[int]: res_mask = [1 if i in atom_list else 0 for i in residue_reference_atom_list] return res_mask @@ -158,13 +208,16 @@ def get_per_residue_mask( def get_per_residue_atoms( atom_array: _AtomArrayOrStack, resi: int, resn: str ) -> NDArray[np.str_]: - return atom_array[ - (atom_array.res_id == resi) & (atom_array.res_name == resn) - ].atom_name + return np.asarray( + atom_array[ + (atom_array.res_id == resi) & (atom_array.res_name == resn) + ].atom_name, + dtype=np.str_, + ) def make_atom_mask( - atom_array: _AtomArrayOrStack, seq_res: str, seq_mask: list[int] + atom_array: _AtomArrayOrStack, seq_res: str, seq_mask: Sequence[int | float] ) -> list[int]: seq_res_three_aa = [pc.ONE_TO_THREE[aa] for aa in seq_res] resi, resn = get_residues(atom_array) @@ -180,7 +233,7 @@ def make_atom_mask( atom_mask.append( get_per_residue_mask( pc.ORDERED_AA_FULL_ATOM[resn], - get_per_residue_atoms(atom_array, resi, resn), + get_per_residue_atoms(atom_array, resi, resn).tolist(), ) ) return [atm for res in atom_mask for atm in res] @@ -190,7 +243,7 @@ def _stack_atom_array_features( atom_arr: _AtomArrayOrStack, atom_arr_feat: str, chain_order_list: list[str] | None, -) -> list[NDArray[np.int_ | np.str_ | np.float_]]: +) -> list[NDArray[Any]]: assert chain_order_list is not None return [ getattr(atom_arr[atom_arr.chain_id == chain], atom_arr_feat) @@ -206,15 +259,19 @@ def _stack_ligand_feat( def _one_hot_encode_stack( - stack: list[NDArray], + stack: list[NDArray[Any]], feature_dict: dict[str, int], unknown_name_filler: str, -) -> list[NDArray]: +) -> list[NDArray[np.float64]]: feat_array = [] unknown_name_filler_value = feature_dict[unknown_name_filler] for per_chain_feat in stack: feat_array_by_chain = np.zeros( - (len(per_chain_feat), len(set(list(feature_dict.values())))) + ( + len(per_chain_feat), + len(set(list(feature_dict.values()))), + ), + dtype=np.float64, ) for index, value in enumerate(per_chain_feat): feat_array_by_chain[ @@ -222,17 +279,3 @@ def _one_hot_encode_stack( ] = 1.0 feat_array.append(feat_array_by_chain) return feat_array - - -def _sequence_full_atom_type_array( - input_sequences: dict[str, str] -) -> dict[str, NDArray]: - """Resolved sequence full atom features.""" - seq_atom_dict = {} - for chain, sequence in input_sequences.items(): - feat = [] - for res in sequence: - for atom in pc.ORDERED_AA_FULL_ATOM[pc.ONE_TO_THREE[res]]: - feat.append(_convert_pdb_atom_name_to_elem_symbol(atom)) - seq_atom_dict[chain] = np.array(feat) - return seq_atom_dict diff --git a/src/plinder/core/structure/ccd_template.py b/src/plinder/core/structure/ccd_template.py new file mode 100644 index 000000000..c3bb8f689 --- /dev/null +++ b/src/plinder/core/structure/ccd_template.py @@ -0,0 +1,277 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""CCD component templates: missing-atom detection and opt-in completion.""" + +from __future__ import annotations + +from collections.abc import Collection, Iterable +from functools import cache +from typing import NamedTuple + +import biotite.structure as struc +import numpy as np +from biotite.structure.atoms import AtomArray + +from plinder.core.utils.log import setup_logger + +LOG = setup_logger(__name__) + +UNRESOLVED_ANNOTATION = "is_unresolved" + + +class ComponentTemplate(NamedTuple): + heavy: tuple[str, ...] # heavy atom names in CCD order + elements: dict[str, str] + leaving: frozenset[str] + bonds: tuple[tuple[str, str, int], ...] # heavy-heavy bonds by atom name + + +@cache +def ccd_component_template(comp_id: str) -> ComponentTemplate | None: + """Heavy atoms, elements, leaving atoms and bonds of a CCD component.""" + from biotite.structure.info import ccd as bundled_ccd + + from plinder.data.annotations.cif_utils import _get_ccd_atomarray + + template = _get_ccd_atomarray(comp_id) # the one CCD accessor; warns on failure + if template is None: + return None + chem_comp_atom = bundled_ccd.get_ccd()["chem_comp_atom"] + heavy_mask = struc.filter_heavy(template) + heavy = tuple(str(name) for name in template.atom_name[heavy_mask]) + elements = { + str(name): str(element) + for name, element in zip(template.atom_name, template.element) + } + rows = chem_comp_atom["comp_id"].as_array(str) == comp_id + leaving = frozenset( + chem_comp_atom["atom_id"].as_array(str)[rows][ + chem_comp_atom["pdbx_leaving_atom_flag"].as_array(str)[rows] == "Y" + ] + ) + bonds: list[tuple[str, str, int]] = [] + if template.bonds is not None: + heavy_set = set(heavy) + for index_a, index_b, order in template.bonds.as_array(): + name_a, name_b = ( + str(template.atom_name[index_a]), + str(template.atom_name[index_b]), + ) + if name_a in heavy_set and name_b in heavy_set: + bonds.append((name_a, name_b, int(order))) + return ComponentTemplate(heavy, elements, leaving, tuple(bonds)) + + +def ccd_heavy_atom_names(comp_id: str) -> tuple[frozenset[str], frozenset[str]] | None: + """Heavy atom names and leaving-group atom names of a CCD component.""" + template = ccd_component_template(comp_id) + if template is None: + return None + return frozenset(template.heavy), template.leaving + + +def departed_leaving_atoms( + template: ComponentTemplate, linked_atom_names: Collection[str] +) -> frozenset[str]: + """Leaving atoms whose anchor atom is bonded outside the residue, i.e. gone on linkage.""" + return frozenset( + leaving + for name_a, name_b, _ in template.bonds + for leaving, anchor in ((name_a, name_b), (name_b, name_a)) + if leaving in template.leaving and anchor in linked_atom_names + ) + + +def linked_atoms_by_residue( + atoms: AtomArray, starts: np.ndarray +) -> dict[int, set[str]]: + """Residue start index -> names of its atoms bonded to another residue. + + ``starts`` are residue starts with the exclusive stop appended. + """ + linked: dict[int, set[str]] = {} + if atoms.bonds is None: + return linked + bonds = atoms.bonds.as_array()[:, :2] + residue_of = np.searchsorted(starts[:-1], bonds, side="right") - 1 + crossing = residue_of[:, 0] != residue_of[:, 1] + for column in (0, 1): + for index, residue in zip( + bonds[crossing, column], residue_of[crossing, column] + ): + linked.setdefault(int(starts[residue]), set()).add( + str(atoms.atom_name[index]) + ) + return linked + + +def unresolved_atoms_from_template( + comp_id: str, + resolved_atom_names: Iterable[str], + linked_atom_names: Collection[str] | None = None, +) -> list[str] | None: + """CCD heavy atoms absent from ``resolved_atom_names``. + + Leaving atoms whose anchor is in ``linked_atom_names`` (atoms bonded outside + the residue) departed on linkage and are not missing; with + ``linked_atom_names=None`` every leaving atom is excluded. ``None`` when + ``comp_id`` is not in the CCD. + """ + template = ccd_component_template(comp_id) + if template is None: + return None + excluded = ( + template.leaving + if linked_atom_names is None + else departed_leaving_atoms(template, linked_atom_names) + ) + resolved = set(resolved_atom_names) + return [ + name for name in template.heavy if name not in excluded and name not in resolved + ] + + +def add_missing_atoms( + atoms: AtomArray, *, mask_annotation: str = UNRESOLVED_ANNOTATION +) -> AtomArray: + """Append CCD heavy atoms missing from each residue, with NaN coordinates. + + A residue is completed only when its CCD template is known and every + resolved heavy atom name is a template name; hydrogens are never added, + leaving atoms only for a non-polymer residue not bonded through their anchor + (never when ``atoms`` has no bonds), and fully unresolved residues are not + created. Added atoms copy + their residue's annotations, take ``element`` from the CCD, get + ``occupancy``/``b_factor``/``charge`` 0 where present, and ``mask_annotation`` + True (deposited atoms get False). Existing bonds are kept and the template + bonds of added atoms appended. The input is not modified. + """ + count = atoms.array_length() + starts = struc.get_residue_starts(atoms, add_exclusive_stop=True) + solvent = struc.filter_solvent(atoms) + hydrogen = ~struc.filter_heavy(atoms) + linked = linked_atoms_by_residue(atoms, starts) if atoms.bonds is not None else None + polymer = struc.filter_amino_acids(atoms) | struc.filter_nucleotides(atoms) + completed: list[tuple[int, int, list[str], ComponentTemplate]] = [] + mismatched = 0 + for start, stop in zip(starts[:-1], starts[1:]): + if solvent[start]: + continue + template = ccd_component_template(str(atoms.res_name[start])) + if template is None: + continue + resolved = { + str(name) + for name, is_h in zip(atoms.atom_name[start:stop], hydrogen[start:stop]) + if not is_h + } + if not resolved <= set(template.heavy): + mismatched += 1 + continue + excluded = ( + template.leaving + if linked is None or polymer[start] + else departed_leaving_atoms(template, linked.get(int(start), set())) + ) + missing = [ + name + for name in template.heavy + if name not in excluded and name not in resolved + ] + if missing: + completed.append((int(start), int(stop), missing, template)) + + categories = atoms.get_annotation_categories() + existing_mask = ( + atoms.get_annotation(mask_annotation).astype(bool) + if mask_annotation in categories + else np.zeros(count, dtype=bool) + ) + if not completed: + result = atoms.copy() + result.set_annotation(mask_annotation, existing_mask) + if mismatched: + LOG.info( + "add_missing_atoms: %d residues skipped, names off-template", mismatched + ) + return result + + positions = np.concatenate( + [np.full(len(missing), stop) for _, stop, missing, _ in completed] + ) + sources = np.concatenate( + [np.full(len(missing), start) for start, _, missing, _ in completed] + ) + new_names = np.array( + [name for _, _, missing, _ in completed for name in missing], dtype=str + ) + new_elements = np.array( + [ + template.elements[name] + for _, _, missing, template in completed + for name in missing + ], + dtype=str, + ) + added = len(positions) + result = struc.AtomArray(count + added) + result.coord = np.insert( + atoms.coord, + positions, + np.full((added, 3), np.nan, dtype=atoms.coord.dtype), + axis=0, + ) + for category in categories: + values = atoms.get_annotation(category) + if category == "atom_name": + fill = new_names + elif category == "element": + fill = new_elements + elif category in {"occupancy", "b_factor", "charge"}: + fill = np.zeros(added, dtype=values.dtype) + elif category == mask_annotation: + continue + else: + fill = values[sources] + result.set_annotation(category, np.insert(values, positions, fill)) + result.set_annotation( + mask_annotation, np.insert(existing_mask, positions, np.ones(added, dtype=bool)) + ) + + if atoms.bonds is not None: + new_index = np.arange(count) + np.searchsorted( + positions, np.arange(count), "right" + ) + bonds = atoms.bonds.as_array() + remapped = bonds.copy() + remapped[:, 0] = new_index[bonds[:, 0]] + remapped[:, 1] = new_index[bonds[:, 1]] + extra: list[list[int]] = [] + for start, stop, missing, template in completed: + index_by_name = { + str(name): int(new_index[i]) + for i, name in zip(range(start, stop), atoms.atom_name[start:stop]) + } + first_new = int(new_index[stop - 1]) + 1 + index_by_name.update( + {name: first_new + k for k, name in enumerate(missing)} + ) + for name_a, name_b, order in template.bonds: + if ( + (name_a in missing or name_b in missing) + and name_a in index_by_name + and name_b in index_by_name + ): + extra.append([index_by_name[name_a], index_by_name[name_b], order]) + all_bonds = ( + np.vstack([remapped, np.array(extra, dtype=int)]) if extra else remapped + ) + result.bonds = struc.BondList(count + added, all_bonds) + + LOG.info( + "add_missing_atoms: added %d atoms to %d residues; %d residues skipped, names off-template", + added, + len(completed), + mismatched, + ) + return result diff --git a/src/plinder/core/structure/contacts.py b/src/plinder/core/structure/contacts.py deleted file mode 100644 index 82cce0bfc..000000000 --- a/src/plinder/core/structure/contacts.py +++ /dev/null @@ -1,272 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from itertools import combinations -from typing import Any, List, NamedTuple, Set, Tuple, Union - -import biotite.structure as struc -import numpy as np -import pandas as pd -from biotite.structure.atoms import AtomArray -from numpy.typing import NDArray - -from plinder.core.utils.log import setup_logger - -_Contacts = Set[Tuple[str, str, int, int]] -_StackContacts = List[_Contacts] -_AtomResContacts = Union[Tuple[_Contacts, _Contacts], _Contacts] -_StackAtomResContacts = Union[Tuple[_StackContacts, _StackContacts], _StackContacts] - - -class ContactPairs(NamedTuple): - residue_contacts: _Contacts - atom_contacts: _Contacts - - -log = setup_logger(__name__) - - -def get_atoms_within_coordinate( - atom_array: AtomArray | NDArray[np.double], - coords: NDArray[np.double], - radius: float, - cell_size: float | None = None, - as_mask: bool = False, -) -> NDArray[np.int_]: - """ - Find atom indices (contact matrix) within distance of coords. - - Parameters - ---------- - atom_array : AtomArray | NDArray[np.double] - The array of atoms representing the protein structure. - coords : NDArray[np.double] - The coordinates to find atoms within. - radius : float - The radius within which to consider atoms as being in contact. - cell_size : float - The size of the cell for the cell list. - as_mask : bool, optional - Whether to return the contacts as a mask, by default False. - - Returns - ------- - NDArray[np.int_] - The contact indices. - """ - cell_list = struc.CellList(atom_array, cell_size=cell_size) - contacts: NDArray[np.int_] = cell_list.get_atoms( - coords.reshape(-1, coords.shape[-1]), radius=radius, as_mask=False - ) - return contacts - - -def get_atom_neighbors( - atom_array: AtomArray, - query_array: AtomArray, - radius: float, - cell_size: float | None = None, - as_mask: bool = False, -) -> AtomArray: - """ - Find atoms within a specified distance of coordinates. - - Parameters - ---------- - atom_array : AtomArray - The array of atoms. - query_array : AtomArray - The array of query atoms. - radius : float - The radius within which to find neighboring atoms. - cell_size : float or None, optional - The cell size for the cell list, by default None. If None, the radius is used as the cell size. - as_mask : bool, optional - Whether to return the contacts as a mask, by default False. - - Returns - ------- - AtomArray - The array of neighboring atoms. - """ - if not cell_size: - cell_size = radius - contacts = get_atoms_within_coordinate( - atom_array=query_array, - coords=atom_array.coord, - radius=radius, - cell_size=cell_size, - as_mask=as_mask, - ) - neighbor_atoms = set() - for at_idx, j in np.argwhere(contacts >= 0.0): - neighbor_atoms.add(at_idx) - - return atom_array[list(neighbor_atoms)] - - -def get_binder_residues_atom_array( - structure: AtomArray, binder_chains_resids: list[tuple[str, int]] -) -> AtomArray: - struc_info = [(atm.chain_id, atm.res_id) for atm in structure] - return structure[ - np.array([(sinfo in binder_chains_resids) for sinfo in struc_info]) - ] - - -def get_contact_df( - prot_arr: AtomArray, - ch_combos: List[Tuple[Tuple[Any, Any], Any]], - lig_arr: AtomArray | None = None, - radius: float = 4.5, - cell_size: float | None = None, -) -> pd.DataFrame: - all_contacts = [] - - # Chain1 is set to ligand - for ch1, ch2 in ch_combos: - if lig_arr is not None: - arr1 = lig_arr[(lig_arr.chain_id == ch1[0]) & (lig_arr.res_id == ch1[1])] - else: - arr1 = prot_arr[prot_arr.chain_id == ch1[0]] - arr2 = prot_arr[prot_arr.chain_id == ch2[0]] - contacts = get_atoms_within_coordinate( - atom_array=arr1, - coords=arr2.coord, - radius=radius, - cell_size=cell_size, - as_mask=False, - ) - contact_pairs = set() - for a2_idx, a1_idx in np.argwhere(contacts != -1): - # Chain1 residue - a1_at = arr1.res_id[contacts[a2_idx, a1_idx]] - # Chain2 residue - a2_at = arr2.res_id[a2_idx] - # Residue IDs in contact - contact_pairs.add((a1_at, a2_at)) - if len(contact_pairs): - # Note: Chain1 is always ligand - all_contacts.append( - { - "chain1": ch1[0], - "resid1": ch1[1], - "chain2": ch2[0], - "resid2": ch2[1], - "contacts": contact_pairs, - } - ) - if all_contacts: - return pd.DataFrame(all_contacts) - return pd.DataFrame() - - -def pairwise_chain_contacts( - atom_array: AtomArray, radius: float = 4.5, cell_size: float | None = None -) -> pd.DataFrame: - """ - Calculate pairwise contacts between chains in a protein structure. - - Parameters - ---------- - atom_array : AtomArray - The array of atoms representing the protein structure. - radius : float, optional - The radius within which to consider atoms as being in contact, by default 4.5. - cell_size : float | None, optional - The size of the cell used for the contact calculation. If None, it is set to the value of radius. - - Returns - ------- - pd.DataFrame | None - A DataFrame containing the chain pairs and their contacts, or None if no contacts are found. - - Examples - -------- - >>> from plinder.core.structure.atoms import atom_array_from_pdb_file - >>> atom_array = atom_array_from_pdb_file('1abc.pdb') # doctest: +SKIP - >>> pairwise_chain_contacts(atom_array) # doctest: +SKIP - """ - if not cell_size: - cell_size = radius - - # Prot array - prot_arr = atom_array[struc.filter_amino_acids(atom_array)] - prot_chains_resids = sorted(set(prot_arr.chain_id)) - # Add dummy res_id for protein - prot_chains_resids_set = {(i, None) for i in prot_chains_resids} - - lig_arr = atom_array[~struc.filter_amino_acids(atom_array) & (atom_array.hetero)] - lig_chains_resids = sorted(set(zip(lig_arr.chain_id, lig_arr.res_id))) - - pli_combos = [(l, p) for l in lig_chains_resids for p in prot_chains_resids_set] - ppi_combos = list(combinations(prot_chains_resids_set, 2)) - - if len(lig_arr) == 0: - pli_contacts = pd.DataFrame() - else: - pli_contacts = get_contact_df( - prot_arr, pli_combos, lig_arr, radius=radius, cell_size=cell_size - ) - ppi_contacts = get_contact_df( - prot_arr, ppi_combos, radius=radius, cell_size=cell_size - ) - - if isinstance(ppi_contacts, pd.DataFrame) | isinstance(pli_contacts, pd.DataFrame): - ppi_contacts = pd.DataFrame(ppi_contacts) - return ppi_contacts, pli_contacts - - return pd.DataFrame(), pd.DataFrame() - - -def get_ligand_filter( - complex_array: AtomArray, binder_chain_ids_resids: List[Tuple[str, int]] -) -> np.ndarray[bool, Any]: - filter = np.array( - [ - ((atm.chain_id, atm.res_id) in binder_chain_ids_resids) - for atm in complex_array - ] - ) - return filter - - -def label_structure_gaps(atom_array: AtomArray) -> pd.DataFrame | None: - """ - Find gaps in residue numbering between C-alpha atoms. - - Parameters - ---------- - atom_array : AtomArray - The array of atoms for which to find gaps. - - Returns - ------- - chains : list - A sorted list of unique chain IDs from the atom array. - """ - chains = sorted(set(atom_array.chain_id)) - gaps = [] - for ch in chains: - prot = atom_array[atom_array.chain_id == ch] - prot_ca = prot[prot.atom_name == "CA"] - prot_ca = prot_ca[prot_ca.element != "CA"] - for i in range(prot_ca.shape[0] - 1): - if prot_ca[i + 1].res_id != (prot_ca[i].res_id + 1): - if prot_ca[i + 1].res_id == (prot_ca[i].res_id): - log.warning( - f"found two Calpha atoms for residue {prot_ca[i].res_id}" - ) - continue - gaps.append( - { - "chain": ch, - "gap_start": prot_ca[i].res_id, - "gap_end": prot_ca[i + 1].res_id, - } - ) - if gaps: - gaps = pd.DataFrame(gaps) - return gaps - return None diff --git a/src/plinder/core/structure/diffdock_utils.py b/src/plinder/core/structure/diffdock_utils.py deleted file mode 100644 index d294d219a..000000000 --- a/src/plinder/core/structure/diffdock_utils.py +++ /dev/null @@ -1,520 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -# mypy: disable-error-code="no-untyped-def, no-untyped-call, attr-defined, assignment, arg-type, var-annotated" -# ruff: noqa - -import copy - -import networkx as nx -import numpy as np -from rdkit import Chem, RDLogger -from rdkit.Chem import AllChem, GetPeriodicTable, rdMolTransforms -from rdkit.Chem.rdchem import BondType as BT -from scipy.optimize import differential_evolution - -from plinder.core.utils.log import setup_logger - -RDLogger.DisableLog("rdApp.*") -LOG = setup_logger(__name__) - -""" - Preprocessing functions taken or adapted from https://github.com/gcorso/DiffDock -""" - - -def GetDihedral(conf, atom_idx): - return rdMolTransforms.GetDihedralRad( - conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3] - ) - - -def SetDihedral(conf, atom_idx, new_vale): - rdMolTransforms.SetDihedralRad( - conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3], new_vale - ) - - -def apply_changes(mol, values, rotatable_bonds, conf_id): - opt_mol = copy.copy(mol) - [ - SetDihedral(opt_mol.GetConformer(conf_id), rotatable_bonds[r], values[r]) - for r in range(len(rotatable_bonds)) - ] - return opt_mol - - -def optimize_rotatable_bonds( - mol, - true_mol, - rotatable_bonds, - probe_id=-1, - ref_id=-1, - seed=0, - popsize=15, - maxiter=500, - mutation=(0.5, 1), - recombination=0.8, -): - opt = OptimizeConformer( - mol, true_mol, rotatable_bonds, seed=seed, probe_id=probe_id, ref_id=ref_id - ) - max_bound = [np.pi] * len(opt.rotatable_bonds) - min_bound = [-np.pi] * len(opt.rotatable_bonds) - bounds = (min_bound, max_bound) - bounds = list(zip(bounds[0], bounds[1])) - - # Optimize conformations - result = differential_evolution( - opt.score_conformation, - bounds, - maxiter=maxiter, - popsize=popsize, - mutation=mutation, - recombination=recombination, - disp=False, - seed=seed, - ) - opt_mol = apply_changes(opt.mol, result["x"], opt.rotatable_bonds, conf_id=probe_id) - - return opt_mol - - -class OptimizeConformer: - def __init__( - self, mol, true_mol, rotatable_bonds, probe_id=-1, ref_id=-1, seed=None - ): - super(OptimizeConformer, self).__init__() - if seed: - np.random.seed(seed) - self.rotatable_bonds = rotatable_bonds - self.mol = mol - self.true_mol = true_mol - self.probe_id = probe_id - self.ref_id = ref_id - - def score_conformation(self, values): - for i, r in enumerate(self.rotatable_bonds): - SetDihedral(self.mol.GetConformer(self.probe_id), r, values[i]) - return AllChem.AlignMol(self.mol, self.true_mol, self.probe_id, self.ref_id) - - -def get_torsion_angles(mol): - torsions_list = [] - G = nx.Graph() - for i, atom in enumerate(mol.GetAtoms()): - G.add_node(i) - nodes = set(G.nodes()) - for bond in mol.GetBonds(): - start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() - G.add_edge(start, end) - for e in G.edges(): - G2 = copy.deepcopy(G) - G2.remove_edge(*e) - if nx.is_connected(G2): - continue - l = list(sorted(nx.connected_components(G2), key=len)[0]) - if len(l) < 2: - continue - n0 = list(G2.neighbors(e[0])) - n1 = list(G2.neighbors(e[1])) - torsions_list.append((n0[0], e[0], e[1], n1[0])) - return torsions_list - - -def read_molecule( - molecule_file, sanitize=False, calc_charges=False, remove_hs=False -) -> Chem.rdchem.Mol: - if molecule_file.endswith(".mol2"): - mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) - elif molecule_file.endswith(".sdf"): - supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) - mol = supplier[0] - elif molecule_file.endswith(".pdbqt"): - with open(molecule_file) as file: - pdbqt_data = file.readlines() - pdb_block = "" - for line in pdbqt_data: - pdb_block += "{}\n".format(line[:66]) - mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) - elif molecule_file.endswith(".pdb"): - mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) - else: - raise ValueError( - "Expect the format of the molecule_file to be " - "one of .mol2, .sdf, .pdbqt and .pdb, got {}".format(molecule_file) - ) - - try: - if sanitize or calc_charges: - Chem.SanitizeMol(mol) - - if calc_charges: - # Compute Gasteiger charges on the molecule. - try: - AllChem.ComputeGasteigerCharges(mol) - except: - LOG.warning("Unable to compute charges for the molecule.") - - if remove_hs: - mol = Chem.RemoveHs(mol, sanitize=sanitize) - - except Exception: - # Print stacktrace - import traceback - - msg = traceback.format_exc() - LOG.warning(f"Failed to process molecule: {molecule_file}\n{msg}") - return None - - return mol - - -def generate_conformer(mol): - ps = AllChem.ETKDGv2() - failures, id = 0, -1 - while failures < 3 and id == -1: - if failures > 0: - LOG.debug(f"rdkit coords could not be generated. trying again {failures}.") - id = AllChem.EmbedMolecule(mol, ps) - failures += 1 - if id == -1: - LOG.info( - "rdkit coords could not be generated without using random coords. using random coords now." - ) - ps.useRandomCoords = True - AllChem.EmbedMolecule(mol, ps) - AllChem.MMFFOptimizeMolecule(mol, confId=0) - return True - return False - - -periodic_table = GetPeriodicTable() -allowable_features = { - "possible_atomic_num_list": list(range(1, 119)) + ["misc"], - "possible_chirality_list": [ - "CHI_UNSPECIFIED", - "CHI_TETRAHEDRAL_CW", - "CHI_TETRAHEDRAL_CCW", - "CHI_OTHER", - ], - "possible_degree_list": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, "misc"], - "possible_numring_list": [0, 1, 2, 3, 4, 5, 6, "misc"], - "possible_implicit_valence_list": [0, 1, 2, 3, 4, 5, 6, "misc"], - "possible_formal_charge_list": [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, "misc"], - "possible_numH_list": [0, 1, 2, 3, 4, 5, 6, 7, 8, "misc"], - "possible_number_radical_e_list": [0, 1, 2, 3, 4, "misc"], - "possible_hybridization_list": ["SP", "SP2", "SP3", "SP3D", "SP3D2", "misc"], - "possible_is_aromatic_list": [False, True], - "possible_is_in_ring3_list": [False, True], - "possible_is_in_ring4_list": [False, True], - "possible_is_in_ring5_list": [False, True], - "possible_is_in_ring6_list": [False, True], - "possible_is_in_ring7_list": [False, True], - "possible_is_in_ring8_list": [False, True], - "possible_amino_acids": [ - "ALA", - "ARG", - "ASN", - "ASP", - "CYS", - "GLN", - "GLU", - "GLY", - "HIS", - "ILE", - "LEU", - "LYS", - "MET", - "PHE", - "PRO", - "SER", - "THR", - "TRP", - "TYR", - "VAL", - "HIP", - "HIE", - "TPO", - "HID", - "LEV", - "MEU", - "PTR", - "GLV", - "CYT", - "SEP", - "HIZ", - "CYM", - "GLM", - "ASQ", - "TYS", - "CYX", - "GLZ", - "misc", - ], - "possible_atom_type_2": [ - "C*", - "CA", - "CB", - "CD", - "CE", - "CG", - "CH", - "CZ", - "N*", - "ND", - "NE", - "NH", - "NZ", - "O*", - "OD", - "OE", - "OG", - "OH", - "OX", - "S*", - "SD", - "SG", - "misc", - ], - "possible_atom_type_3": [ - "C", - "CA", - "CB", - "CD", - "CD1", - "CD2", - "CE", - "CE1", - "CE2", - "CE3", - "CG", - "CG1", - "CG2", - "CH2", - "CZ", - "CZ2", - "CZ3", - "N", - "ND1", - "ND2", - "NE", - "NE1", - "NE2", - "NH1", - "NH2", - "NZ", - "O", - "OD1", - "OD2", - "OE1", - "OE2", - "OG", - "OG1", - "OH", - "OXT", - "SD", - "SG", - "misc", - ], -} -bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} - -lig_feature_dims = ( - list( - map( - len, - [ - allowable_features["possible_atomic_num_list"], - allowable_features["possible_chirality_list"], - allowable_features["possible_degree_list"], - allowable_features["possible_formal_charge_list"], - allowable_features["possible_implicit_valence_list"], - allowable_features["possible_numH_list"], - allowable_features["possible_number_radical_e_list"], - allowable_features["possible_hybridization_list"], - allowable_features["possible_is_aromatic_list"], - allowable_features["possible_numring_list"], - allowable_features["possible_is_in_ring3_list"], - allowable_features["possible_is_in_ring4_list"], - allowable_features["possible_is_in_ring5_list"], - allowable_features["possible_is_in_ring6_list"], - allowable_features["possible_is_in_ring7_list"], - allowable_features["possible_is_in_ring8_list"], - ], - ) - ), - 0, -) # number of scalar features - -rec_atom_feature_dims = ( - list( - map( - len, - [ - allowable_features["possible_amino_acids"], - allowable_features["possible_atomic_num_list"], - allowable_features["possible_atom_type_2"], - allowable_features["possible_atom_type_3"], - ], - ) - ), - 0, -) - -rec_residue_feature_dims = ( - list(map(len, [allowable_features["possible_amino_acids"]])), - 0, -) - - -def safe_index(l, e): - """Return index of element e in list l. If e is not present, return the last index""" - try: - return l.index(e) - except: - return len(l) - 1 - - -def lig_atom_featurizer(mol: Chem.rdchem.Mol) -> list[list[int]]: - ringinfo = mol.GetRingInfo() - atom_features_list = [] - for idx, atom in enumerate(mol.GetAtoms()): - chiral_tag = str(atom.GetChiralTag()) - if chiral_tag in [ - "CHI_SQUAREPLANAR", - "CHI_TRIGONALBIPYRAMIDAL", - "CHI_OCTAHEDRAL", - ]: - chiral_tag = "CHI_OTHER" - - atom_features_list.append( - [ - safe_index( - allowable_features["possible_atomic_num_list"], atom.GetAtomicNum() - ), - allowable_features["possible_chirality_list"].index(str(chiral_tag)), - safe_index( - allowable_features["possible_degree_list"], atom.GetTotalDegree() - ), - safe_index( - allowable_features["possible_formal_charge_list"], - atom.GetFormalCharge(), - ), - safe_index( - allowable_features["possible_implicit_valence_list"], - atom.GetImplicitValence(), - ), - safe_index( - allowable_features["possible_numH_list"], atom.GetTotalNumHs() - ), - safe_index( - allowable_features["possible_number_radical_e_list"], - atom.GetNumRadicalElectrons(), - ), - safe_index( - allowable_features["possible_hybridization_list"], - str(atom.GetHybridization()), - ), - allowable_features["possible_is_aromatic_list"].index( - atom.GetIsAromatic() - ), - safe_index( - allowable_features["possible_numring_list"], - ringinfo.NumAtomRings(idx), - ), - allowable_features["possible_is_in_ring3_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 3) - ), - allowable_features["possible_is_in_ring4_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 4) - ), - allowable_features["possible_is_in_ring5_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 5) - ), - allowable_features["possible_is_in_ring6_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 6) - ), - allowable_features["possible_is_in_ring7_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 7) - ), - allowable_features["possible_is_in_ring8_list"].index( - ringinfo.IsAtomInRingOfSize(idx, 8) - ), - # g_charge if not np.isnan(g_charge) and not np.isinf(g_charge) else 0. - ] - ) - return atom_features_list - - -def get_lig_graph(mol): - atom_feats = lig_atom_featurizer(mol) - - row, col, edge_type = [], [], [] - for bond in mol.GetBonds(): - start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() - row += [start, end] - col += [end, start] - edge_type += ( - 2 * [bonds[bond.GetBondType()]] - if bond.GetBondType() != BT.UNSPECIFIED - else [0, 0] - ) - if mol.GetNumConformers() > 0: - lig_coords = mol.GetConformer().GetPositions() - return - - -def get_lig_graph_with_matching( - mol_, - popsize=15, - maxiter=15, - num_conformers=1, - remove_hs=False, - tries=10, - skip_matching=False, -) -> None: - mol_maybe_noh = copy.deepcopy(mol_) - if remove_hs: - mol_maybe_noh = Chem.RemoveHs(mol_maybe_noh, sanitize=True) - mol_maybe_noh = AllChem.RemoveAllHs(mol_maybe_noh) - - _tmp = copy.deepcopy(mol_) - if remove_hs: - _tmp = Chem.RemoveHs(_tmp, sanitize=True) - _tmp = AllChem.RemoveAllHs(_tmp) - rotatable_bonds = get_torsion_angles(_tmp) - - for i in range(num_conformers): - mols, rmsds = [], [] - for _ in range(tries): - mol_rdkit = copy.deepcopy(mol_) - - mol_rdkit.RemoveAllConformers() - mol_rdkit = AllChem.AddHs(mol_rdkit) - generate_conformer(mol_rdkit) - if remove_hs: - mol_rdkit = Chem.RemoveHs(mol_rdkit, sanitize=True) - mol_rdkit = AllChem.RemoveAllHs(mol_rdkit) - mol = AllChem.RemoveAllHs(copy.deepcopy(mol_maybe_noh)) - if rotatable_bonds and not skip_matching: - optimize_rotatable_bonds( - mol_rdkit, - mol, - rotatable_bonds, - popsize=popsize, - maxiter=maxiter, - ) - mol.AddConformer(mol_rdkit.GetConformer()) - rms_list = [] - AllChem.AlignMolConformers(mol, RMSlist=rms_list) - mol_rdkit.RemoveAllConformers() - mol_rdkit.AddConformer(mol.GetConformers()[1]) - mols.append(mol_rdkit) - rmsds.append(rms_list[0]) - mol_rdkit = mols[np.argmin(rmsds)] - if i == 0: - rmsd_matching = min(rmsds) - get_lig_graph(mol_rdkit) - else: - pos = mol_rdkit.GetConformer().GetPositions() - return diff --git a/src/plinder/core/structure/inputs.py b/src/plinder/core/structure/inputs.py new file mode 100644 index 000000000..a258d2da2 --- /dev/null +++ b/src/plinder/core/structure/inputs.py @@ -0,0 +1,284 @@ +"""Structure input files for search and evaluation workflows.""" + +from __future__ import annotations + +import gzip +import re +from collections.abc import Sequence +from dataclasses import dataclass +from pathlib import Path +from typing import TYPE_CHECKING + +import pandas as pd + +if TYPE_CHECKING: + import biotite.structure as struc + from biotite.structure.io import pdbx + from rdkit.Chem import Mol + +STRUCTURE_SUFFIXES = (".pdb", ".pdb.gz", ".cif", ".cif.gz", ".mmcif", ".mmcif.gz") + + +def find_structure_files(path: Path) -> list[Path]: + """List PDB/mmCIF files in a folder, or select a single coordinate file.""" + candidates = sorted(path.iterdir()) if path.is_dir() else [path] + return [ + candidate + for candidate in candidates + if candidate.is_file() and candidate.name.lower().endswith(STRUCTURE_SUFFIXES) + ] + + +@dataclass(frozen=True) +class StructureInput: + """A complete structure, or a receptor with separate ligand poses. + + ``coordinates`` is a PDB or mmCIF file, optionally gzip-compressed. + ``ligand_sdfs=None`` identifies a complete structure. A supplied sequence + identifies separate ligand poses, one molecule per SDF, in the receptor's + coordinate frame. An empty sequence represents zero predicted ligand poses. + + Examples + -------- + ``StructureInput("complex.cif")`` + ``StructureInput("receptor.pdb", ligand_sdfs=["pose.sdf"])`` + """ + + coordinates: str | Path + ligand_sdfs: Sequence[str | Path] | None = None + reference_id: str | None = None + + def __post_init__(self) -> None: + object.__setattr__(self, "coordinates", Path(self.coordinates)) + if self.ligand_sdfs is not None: + if isinstance(self.ligand_sdfs, (str, Path)): + raise TypeError("ligand_sdfs must be a sequence of SDF paths") + object.__setattr__( + self, "ligand_sdfs", tuple(Path(path) for path in self.ligand_sdfs) + ) + + @classmethod + def from_path(cls, coordinates: str | Path) -> StructureInput: + """Pair coordinates with ``model.sdf`` or ``model.ligands/*.sdf``. + + With no matching SDF or ligand folder, use the complete-structure form. + Matching uses the coordinate basename, including for compressed files. + """ + model = Path(coordinates) + name = model.stem if model.suffix.lower() == ".gz" else model.name + stem = Path(name).stem + folder = model.parent / f"{stem}.ligands" + singles = sorted( + path + for path in model.parent.iterdir() + if path.is_file() and path.stem == stem and path.suffix.lower() == ".sdf" + ) + if len(singles) > 1 or (singles and folder.exists()): + raise ValueError(f"Use either {stem}.sdf or {stem}.ligands/ for {model}") + if folder.exists(): + if not folder.is_dir(): + raise NotADirectoryError(folder) + return cls( + model, + ligand_sdfs=sorted( + path + for path in folder.iterdir() + if path.is_file() and path.suffix.lower() == ".sdf" + ), + ) + return cls(model, ligand_sdfs=singles or None) + + +def read_structure_table( + source: str | Path | pd.DataFrame, *, require_reference: bool = False +) -> dict[str, StructureInput]: + """Read CSV/TSV/Parquet inputs, grouped by ``input_id``. + + Required columns are ``input_id`` and ``structure_path``. ``ligand_path`` + holds one SDF or a folder of SDFs; repeat the input row for multiple ligands. + Evaluation also requires ``reference_id``. Relative file paths are resolved + from the table's directory (the working directory for a DataFrame). + """ + if isinstance(source, pd.DataFrame): + frame, base = source.copy(), Path.cwd() + else: + path = Path(source).resolve() + base = path.parent + if path.suffix.lower() == ".parquet": + frame = pd.read_parquet(path) + elif path.suffix.lower() in {".csv", ".tsv"}: + frame = pd.read_csv( + path, + sep="\t" if path.suffix.lower() == ".tsv" else ",", + dtype=str, + keep_default_na=False, + ) + else: + raise ValueError("Input tables must be CSV, TSV or Parquet") + required = {"input_id", "structure_path"} + if require_reference: + required.add("reference_id") + if missing := required - set(frame.columns): + raise ValueError(f"Missing input table columns: {sorted(missing)}") + if frame.empty: + raise ValueError("Input table is empty") + for column in required | {"ligand_path", "reference_id"}: + if column not in frame: + frame[column] = "" + frame[column] = frame[column].fillna("").astype(str).str.strip() + if column in required and frame[column].eq("").any(): + raise ValueError(f"Input table has empty {column} values") + inputs = {} + for input_id, rows in frame.groupby("input_id", sort=False): + if not re.fullmatch(r"[A-Za-z0-9][A-Za-z0-9_.-]*", input_id): + raise ValueError( + f"Invalid input_id: {input_id!r}; use letters, digits, _, . or -" + ) + for column in ("structure_path", "reference_id"): + if rows[column].nunique() != 1: + raise ValueError(f"Conflicting {column} values for {input_id}") + ligands: list[Path] = [] + supplied = rows.loc[rows["ligand_path"].ne(""), "ligand_path"] + for name in supplied: + path = (base / name).resolve() + ligands.extend( + sorted( + p + for p in path.iterdir() + if p.is_file() and p.suffix.lower() == ".sdf" + ) + if path.is_dir() + else [path] + ) + if len(set(ligands)) != len(ligands): + raise ValueError(f"Repeated ligand files for {input_id}") + inputs[input_id] = StructureInput( + (base / rows["structure_path"].iloc[0]).resolve(), + ligand_sdfs=ligands if len(supplied) else None, + reference_id=rows["reference_id"].iloc[0] or None, + ) + return inputs + + +def read_ligand_sdf(path: str | Path) -> Mol: + """Read one supplied pose, preserving its coordinates and bond information.""" + import numpy as np + from rdkit.Chem import SDMolSupplier + + path = Path(path) + if path.suffix.lower() != ".sdf": + raise ValueError(f"Expected a ligand SDF: {path}") + supplier = SDMolSupplier(str(path), sanitize=False, removeHs=False) + if len(supplier) != 1 or (molecule := supplier[0]) is None: + raise ValueError(f"Expected one readable ligand per SDF: {path}") + if ( + molecule.GetNumAtoms() == 0 + or molecule.GetNumConformers() == 0 + or not np.isfinite(molecule.GetConformer().GetPositions()).all() + ): + raise ValueError(f"Ligand SDF needs atomic coordinates: {path}") + return molecule + + +def read_input_structure( + path: str | Path, +) -> tuple[struc.AtomArray, pdbx.CIFBlock | None]: + """Read the first coordinate model and its mmCIF metadata where available.""" + from biotite.structure.io import pdb + + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + read_mmcif_file, + ) + + path = Path(path) + if path.name.lower().endswith((".pdb", ".pdb.gz")): + with ( + gzip.open(path, "rt") if path.suffix.lower() == ".gz" else path.open("r") + ) as stream: + return pdb.PDBFile.read(stream).get_structure( + model=1, include_bonds=True, extra_fields=["charge"] + ), None + if not path.name.lower().endswith((".cif", ".cif.gz", ".mmcif", ".mmcif.gz")): + raise ValueError(f"Expected PDB or mmCIF coordinates: {path}") + cif = read_mmcif_file(path) + return get_structure_with_altloc(cif, include_bonds=True), cif.block + + +def write_search_structure( + structure: StructureInput, destination: Path, *, include_ligands: bool +) -> Path: + """Write a search mmCIF with the supplied SDF chemistry and pose coordinates. + + PDB receptors contribute amino-acid residues, including modified amino acids. + Other PDB components are omitted; ligand poses can be supplied as SDFs. + """ + import biotite.structure as struc + import numpy as np + from biotite.interface.rdkit import from_mol + from biotite.structure.io import pdbx + + from plinder.core.utils.sanitize import sanitize as peppr_sanitize + from plinder.data.annotations.save_utils import save_cif_file + + atoms, block = read_input_structure(structure.coordinates) + if block is None: + if struc.filter_nucleotides(atoms).any(): + raise ValueError( + "Use mmCIF with polymer sequence metadata for DNA/RNA search inputs" + ) + # PDB author chains may mix protein, water and other components. Only + # protein residues belong in the sequence of the generated polymer entity. + # CCD-based selection retains modified amino acids recorded as HETATM. + atoms = atoms[struc.filter_amino_acids(atoms)] + if len(atoms) == 0: + raise ValueError( + f"No protein residues found in PDB receptor: {structure.coordinates}" + ) + author_numbers = atoms.res_id.copy() + if block is None: + atoms.res_id = struc.create_continuous_res_ids(atoms, restart_each_chain=True) + if "charge" not in atoms.get_annotation_categories(): + atoms.set_annotation("charge", np.zeros(len(atoms), dtype=int)) + mapping = {} + used_chains, used_components = set(atoms.chain_id), set(atoms.res_name) + if include_ligands and structure.ligand_sdfs is not None: + for index, ligand_path in enumerate(structure.ligand_sdfs, start=1): + molecule = read_ligand_sdf(ligand_path) + peppr_sanitize(molecule) + ligand = from_mol(molecule, conformer_id=0, add_hydrogen=False) + counter = index + while f"L{counter:04d}" in used_chains | used_components: + counter += 1 + name = f"L{counter:04d}" + used_chains.add(name) + used_components.add(name) + ligand.chain_id = np.full(len(ligand), name) + ligand.res_name = np.full(len(ligand), name) + ligand.res_id[:] = 1 + ligand.ins_code[:] = "" + ligand.hetero[:] = True + ligand.atom_name = struc.create_atom_names(ligand) + author_numbers = np.concatenate((author_numbers, ligand.res_id)) + atoms += ligand + mapping[name] = str(Path(ligand_path).resolve()) + destination.parent.mkdir(parents=True, exist_ok=True) + save_cif_file( + atoms, + destination.stem, + destination, + source_block=block, + source_asym_ids={chain: chain for chain in used_chains}, + ) + if block is None: + cif = pdbx.CIFFile.read(destination) + cif.block["atom_site"]["auth_seq_id"] = author_numbers + cif.write(destination) + if mapping: + pd.DataFrame( + [ + {"chain_id": chain, "ligand_path": value} + for chain, value in mapping.items() + ] + ).to_csv(destination.with_suffix(".ligands.tsv"), sep="\t", index=False) + return destination diff --git a/src/plinder/core/structure/models.py b/src/plinder/core/structure/models.py deleted file mode 100644 index ef457bcfb..000000000 --- a/src/plinder/core/structure/models.py +++ /dev/null @@ -1,29 +0,0 @@ -from enum import Enum - -from pydantic import BaseModel, ConfigDict - - -class Base(BaseModel): - model_config = ConfigDict( - extra="forbid", validate_assignment=True, use_enum_values=True - ) - - -class ChainConfig(Base): - """Preparation configuration settings. - - Default configuration for preparation of normalized monomers, - ready for use in PPI generation tasks. - """ - - decoy_receptor: list[str] = ["R"] - decoy_ligand: list[str] = ["L"] - native_receptor: list[str] = ["R"] - native_ligand: list[str] = ["L"] - - -class BackboneDefinition(str, Enum): - # Biotite (standard) C, CA, N - biotite = "biotite" - # DockQ definition: C, CA, N, O - dockq = "dockq" diff --git a/src/plinder/core/structure/smallmols_similarity.py b/src/plinder/core/structure/smallmols_similarity.py index 7bf451ff5..256437f50 100644 --- a/src/plinder/core/structure/smallmols_similarity.py +++ b/src/plinder/core/structure/smallmols_similarity.py @@ -1,332 +1,320 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -from pathlib import Path -from typing import TYPE_CHECKING, Any, Optional +from functools import cache +from typing import NamedTuple import numpy as np -import pandas as pd -import pyarrow as pa -import pyarrow.parquet as pq +from numpy.typing import NDArray from rdkit import Chem, DataStructs -from rdkit.Chem import AllChem, rdFingerprintGenerator, rdRascalMCES +from rdkit.Chem import ( + rdFingerprintGenerator, + rdMHFPFingerprint, + rdRascalMCES, +) from rdkit.Chem.rdchem import Mol from rdkit.rdBase import BlockLogs -from scipy.spatial.distance import cdist -from plinder.core.structure.smallmols_utils import uncharge_mol -from plinder.core.utils import schemas -from plinder.core.utils.log import setup_logger +from plinder.core.utils.sanitize import mol_from_smiles -if TYPE_CHECKING: - from plinder.data.utils.annotations.aggregate_annotations import Entry +# MHFP6 = MinHashed FingerPrint at radius 3 (ECFP diameter 6 equivalent). +# Probst, D. & Reymond, J-L. "A probabilistic molecular fingerprint for big +# data settings." J. Cheminform. 10, 8 (2018). +# https://doi.org/10.1186/s13321-018-0321-8 +MHFP6_RADIUS = 3 +MHFP6_N_PERMUTATIONS = 2048 +# A fixed permutation seed makes the MinHash vectors reproducible across runs +# and machines; changing it invalidates every stored MHFP6 fingerprint. +MHFP6_SEED = 42 -LOG = setup_logger(__name__) +def smiles2nonstereo(smiles: str) -> str: + """Return a stereo-stripped RDKit canonical SMILES โ€” the ligand identity key. -def smiles2inchikey(smiles: str, remove_stereo: bool = False) -> str: - """ - Gets inchikey. In case it fails, returns standardized smiles instead of as a unique specifier string. - Optional to remove stereo (default: False) + RDKit always yields a canonical SMILES from a parsed molecule, whereas InChIKey + generation fails for many CCD molecules (organometallics, exotic valences), so + canonical SMILES is the robust, uniform identifier. Stereochemistry is removed + (identity is stereo-insensitive โ€” used for split stratification and MMP + grouping) and no charge normalization is applied: the CCD representation is + taken as-is, consistent with the exact-SMILES cofactor/artifact matching. + + Parsing uses the tolerant :func:`mol_from_smiles` so over-valent ligands + (boron cages, hypervalent metals) still yield a canonical 2D graph key + instead of falling back to their raw, non-canonical SMILES. """ - mol = Chem.MolFromSmiles(smiles) + mol = mol_from_smiles(smiles) + if mol is None: + return smiles with BlockLogs(): - # TODO: this might be unnecesarry if done before - mol = uncharge_mol(mol) - if remove_stereo: - Chem.RemoveStereochemistry(mol) - inchikey = Chem.MolToInchiKey(mol) - if not inchikey: - inchikey = Chem.CanonSmiles(Chem.MolToSmiles(mol), useChiral=not remove_stereo) - return str(inchikey) - - -def get_ecfp_fingerprint( - smiles: str, radius: int, nbits: int -) -> Optional[np.ndarray[int, Any]]: - try: - mol = Chem.MolFromSmiles(smiles) - fp = AllChem.GetMorganFingerprintAsBitVect(mol, radius, nBits=nbits) - return np.array(fp) - except: - return None + Chem.RemoveStereochemistry(mol) + return str(Chem.MolToSmiles(mol)) def mol2morgan_fp( mol: Mol | str, radius: int = 2, nbits: int = 2048 ) -> DataStructs.ExplicitBitVect: - """Convert an RDKit molecule to a Morgan fingerprint - :param mol: RDKit molecule or SMILES str - :param radius: fingerprint radius - :param nbits: number of fingerprint bits - :return: RDKit Morgan fingerprint + """Convert an RDKit molecule or SMILES string to a Morgan fingerprint.""" + if isinstance(mol, str): + mol = mol_from_smiles(mol) + if mol is None: + raise ValueError("cannot fingerprint an invalid molecule") + generator = rdFingerprintGenerator.GetMorganGenerator(radius=radius, fpSize=nbits) + return generator.GetFingerprint(mol) + + +@cache +def _mhfp6_encoder() -> rdMHFPFingerprint.MHFPEncoder: + """Return the shared, seeded MHFP6 encoder (permutations are seed-derived).""" + return rdMHFPFingerprint.MHFPEncoder(MHFP6_N_PERMUTATIONS, MHFP6_SEED) + + +def mol2mhfp6(mol: Mol | str) -> NDArray[np.uint32]: + """Return the MHFP6 MinHash fingerprint of a molecule or SMILES string. + + MHFP6 hashes the set of circular SMILES shingles (radii 1..3) and keeps the + per-permutation minima, so the fraction of matching positions between two + fingerprints estimates the Jaccard similarity of their shingle sets + (Probst & Reymond, J. Cheminform. 2018). Unlike a folded Morgan bit-vector, + the result is a dense vector of ``MHFP6_N_PERMUTATIONS`` uint32 hashes. """ - if type(mol) == str: - mol = Chem.MolFromSmiles(mol) - mfpgen = rdFingerprintGenerator.GetMorganGenerator(radius=radius, fpSize=nbits) - fp = mfpgen.GetFingerprint(mol) - return fp - - -def tanimoto_maxsim_and_argmax( - long_list: list[Any], test_list: list[Any] -) -> tuple[np.ndarray[float], np.ndarray[int]]: - """Calculate maximum similarity for the fingerprint second list to the first fingerprint lists""" - similarity_matrix = [ - DataStructs.BulkTanimotoSimilarity(fp, long_list) for fp in test_list - ] - return np.max(similarity_matrix, axis=1) * 100, np.argmax(similarity_matrix, axis=1) - - -def get_mmp_similarity_dict( - mmp_path: Path, min_constant_size: int = 5 -) -> dict[str, dict[str, float]]: - mmp_df = pd.read_csv( - mmp_path, - sep="\t", - compression="gzip", - names=["SMILES1", "SMILES2", "id1", "id2", "V1>>V2", "CONSTANT"], - ) + if isinstance(mol, str): + mol = mol_from_smiles(mol) + if mol is None: + raise ValueError("cannot fingerprint an invalid molecule") + try: + encoded = _mhfp6_encoder().EncodeMol(mol, radius=MHFP6_RADIUS) + except RuntimeError as exc: + if "bad bond stereo" not in str(exc): + raise + # RDKit can fail while creating fragments of a conjugated alkene even + # with isomeric=False. Clear only double-bond stereo; keep atom chirality. + mol = Chem.Mol(mol) + for bond in mol.GetBonds(): + if bond.GetBondType() == Chem.BondType.DOUBLE: + bond.SetStereo(Chem.BondStereo.STEREONONE) + elif bond.GetBondDir() != Chem.BondDir.NONE: + bond.SetBondDir(Chem.BondDir.NONE) + encoded = _mhfp6_encoder().EncodeMol(mol, radius=MHFP6_RADIUS) + return np.asarray(encoded, dtype=np.uint32) + + +def mhfp6_bulk_jaccard( + query: NDArray[np.uint32], reference_matrix: NDArray[np.uint32] +) -> NDArray[np.float64]: + """Estimate one MHFP6 vector's Jaccard similarity to every reference row. + + Each reference row is a MinHash vector; the estimated Jaccard similarity is + the fraction of permutations at which the two vectors share the same minimum + hash -- the MinHash counterpart of ``BulkTanimotoSimilarity`` for bit-vectors. + """ + if reference_matrix.ndim != 2 or reference_matrix.shape[1] != query.shape[0]: + raise ValueError("query and reference MinHash widths do not match") + matches = np.count_nonzero(reference_matrix == query, axis=1) + return np.asarray(matches / reference_matrix.shape[1], dtype=np.float64) - const_size_map = { - smarts: Chem.MolFromSmarts(smarts).GetNumHeavyAtoms() - for smarts in mmp_df.CONSTANT.drop_duplicates() - } - mmp_df["const_size"] = mmp_df.CONSTANT.map(const_size_map) - mmp_df = mmp_df[mmp_df["const_size"] >= min_constant_size] - # remove stereo as we only care for the graph here - proxy for common edge subgraphs - smiles_inchikey_map = { - smi: smiles2inchikey(smi, remove_stereo=True) - for smi in set(mmp_df.SMILES1.to_list() + mmp_df.SMILES2.to_list()) - } - mmp_df["inchikey1"] = mmp_df.SMILES1.map(smiles_inchikey_map) - mmp_df["inchikey2"] = mmp_df.SMILES2.map(smiles_inchikey_map) +Centres = dict[int, tuple[Chem.StereoDescriptor, list[int]]] + - smiles_size_map = { - smi: Chem.MolFromSmiles(smi).GetNumHeavyAtoms() - for smi in set(mmp_df.SMILES1.to_list() + mmp_df.SMILES2.to_list()) +def _stereo_centres(mol: Mol) -> Centres: + """Specified tetrahedral centres: descriptor and neighbours, padded to four.""" + return { + si.centeredOn: (si.descriptor, (list(si.controllingAtoms) + [-1])[:4]) + for si in Chem.FindPotentialStereo(mol) + if si.type == Chem.StereoType.Atom_Tetrahedral + and si.specified == Chem.StereoSpecified.Specified } - mmp_df["SMILES1_size"] = mmp_df.SMILES1.map(smiles_size_map) - mmp_df["SMILES2_size"] = mmp_df.SMILES2.map(smiles_size_map) - - # calculate similarities - mmp_df["sim_1_to_2"] = mmp_df["const_size"] / mmp_df["SMILES1_size"] - mmp_df["sim_2_to_1"] = mmp_df["const_size"] / mmp_df["SMILES2_size"] - - mmp_sim_dict: dict[str, dict[str, float]] = {} - for inchik1, inchik2, sim12, sim21 in mmp_df[ - ["inchikey1", "inchikey2", "sim_1_to_2", "sim_2_to_1"] - ].values: - if inchik1 not in mmp_sim_dict.keys(): - mmp_sim_dict[inchik1] = {} - if inchik2 not in mmp_sim_dict.keys(): - mmp_sim_dict[inchik2] = {} - mmp_sim_dict[inchik1][inchik2] = sim12 * 100 - mmp_sim_dict[inchik2][inchik1] = sim21 * 100 - return mmp_sim_dict - - -def rdRascalMCES_similarity(mol1: Mol, mol2: Mol, sim_threshold: float = 0.4) -> float: - rascal_opts = rdRascalMCES.RascalOptions() - rascal_opts.allBestMCESs = False - rascal_opts.returnEmptyMCES = True - rascal_opts.completeAromaticRings = False - rascal_opts.ringMatchesRingOnly = False - rascal_opts.maxBondMatchPairs = 1000 - rascal_opts.timeout = 2 - rascal_opts.similarityThreshold = sim_threshold - res = rdRascalMCES.FindMCES(mol1, mol2, rascal_opts) - return float(res[0].tier2Sim if res else 0) - - -def load_ligands_from_entry( - *, - entry: "Entry", - ccd_col: str = "unique_ccd_code", - smiles_col: str = "rdkit_canonical_smiles", -) -> Optional[pd.DataFrame]: - """ - Load ligands from entries for tanimoto similarity calculations - Parameters - ---------- - entry : Entry - annotation entry - ccd_col : str - entry attribute where ccd code is fetched - smiles_col : str - entry attribute where smiles is fetched + +def _opposed_centres( + first: Centres, second: Centres, partner: dict[int, int], atoms: set[int] +) -> int: + """Count matched tetrahedral centres of opposite handedness under the mapping. + + Tet_CW/Tet_CCW is relative to each molecule's own neighbour order, so the + mapping between the two orders is a permutation and the descriptors are + equal only up to its parity. A centre needs three mapped neighbours; the + leftover slot on each side (fourth neighbour or implicit H, which RDKit + orders last) is taken as corresponding. """ - ligands = [] - for system_id, system in entry.systems.items(): - if system.system_type != "holo": - LOG.info(f"skipping {system_id} as it's not a holo system") + opposed = 0 + for i in atoms & first.keys(): + j = partner.get(i) + if j not in second: + continue + (descriptor, neighbours), (other_descriptor, other) = first[i], second[j] + # i's neighbour order translated into mol2 indices, next to j's own order + mapped = [partner.get(a, -1) for a in neighbours] + common = set(mapped) & set(other) - {-1} + if len(common) < 3: continue - for ligand in system.ligands: - smiles = getattr(ligand, smiles_col) - ccd_code = getattr(ligand, ccd_col) - if not smiles: - continue - ligand_id = f"{system_id}__{ligand.biounit_id}.{ligand.asym_id}" - ligands.append( - ( - entry.pdb_id, - system_id, - smiles, - ccd_code, - ligand_id, - ) - ) - LOG.info(f"{entry.pdb_id} loaded {len(ligands)} ligands") - if not len(ligands): - return None - df = ( - pd.DataFrame( - ligands, - columns=[ - "pdb_id", - "system_id", - "ligand_rdkit_canonical_smiles", - "ligand_ccd_code", - "ligand_id", - ], + mapped, other = ( + [a if a in common else -1 for a in ns] for ns in (mapped, other) + ) + order = [other.index(a) for a in mapped] + odd = sum(order[x] > order[y] for x in range(4) for y in range(x + 1, 4)) % 2 + opposed += (descriptor == other_descriptor) == bool(odd) + return opposed + + +class RascalParityMatch(NamedTuple): + """One Rascal MCES reduced to what the PARITY-like score needs.""" + + atoms: dict[int, int] # largest connected fragment, mol1 -> mol2 atom index + bonds: int # matched bonds over all fragments + opposed: int # fragment centres of opposite handedness under the mapping + alternatives: tuple[dict[int, int], ...] = () # fragments of the other best MCESs + + def score(self, mol1: Mol, mol2: Mol, *, stereo: bool = True) -> float: + """PARITY-like similarity in [0, 1]; an opposed centre counts half an atom.""" + atoms = len(self.atoms) - (0.5 * self.opposed if stereo else 0.0) + return parity_similarity( + atoms, + self.bonds, + mol1.GetNumAtoms() + mol2.GetNumAtoms(), + mol1.GetNumBonds() + mol2.GetNumBonds(), ) - .dropna(subset="ligand_id") - .drop_duplicates(subset=["ligand_id"]) - .reset_index(drop=True) - .sort_values(by="ligand_id") - ) - LOG.info(f"after deduplication {len(df.index)} entries") - # aggregate multiple ligands into one: - df["inchikeys"] = df["ligand_rdkit_canonical_smiles"].apply(smiles2inchikey) - return df + def coverage( + self, mol1: Mol, mol2: Mol, *, stereo: bool = True + ) -> tuple[float, float]: + """Fraction of each molecule matched, ``(mol1, mol2)``, in [0, 1]. -def compute_ligand_fingerprints( - *, data_dir: Path, split_char: str = "__", radius: int = 2, nbits: int = 1024 -) -> None: - ligands = ( - pd.read_parquet(data_dir / "ligands").drop_duplicates().reset_index(drop=True) - ) - for col in ligands.columns: - nunique = ligands[col].nunique() - LOG.info(f"compute_ligand_fingerprints: unique {col}={nunique}") - - ligands_unique = ( - ligands[ligands["inchikeys"] != ""][ - ["inchikeys", "ligand_rdkit_canonical_smiles"] - ] - .drop_duplicates(subset="inchikeys") - .sort_values(by="inchikeys") - .reset_index(drop=True) - .sort_values(by=["inchikeys"]) - ) - ids, _ = pd.factorize(ligands_unique["inchikeys"]) - ids_str = [f"l{int(i)}" for i in ids] - ligands_unique["number_id_by_inchikeys"] = ids - ligands_unique["number_id_by_inchikeys_withl"] = ids_str - missing_inchi = ligands_unique[ligands_unique["number_id_by_inchikeys"] <= -1] - LOG.info(f"ligands missing inchikeys: {len(missing_inchi.index)}") - ligands_unique = ligands_unique[ligands_unique["number_id_by_inchikeys"] > -1] - output_dir = data_dir / "fingerprints" - output_dir.mkdir(exist_ok=True, parents=True) - ligands_unique.to_parquet(output_dir / "ligands_per_inchikey.parquet", index=False) - - LOG.info(f"computing ECFP fingerprints with radius={radius} nbits={nbits}") - ligands_unique["ECFP4"] = ligands_unique["ligand_rdkit_canonical_smiles"].apply( - get_ecfp_fingerprint, - radius=radius, - nbits=nbits, - ) - if ligands_unique["ECFP4"].isnull().any(): - raise ValueError(f"found {ligands_unique['ECFP4'].isnull().sum()}") + Directional counterpart of :meth:`score`: the same atom and bond terms + (an opposed centre still counts half an atom), each averaged over one + molecule's own atom and bond counts instead of the union. + """ + if self.bonds <= 0: + return 0.0, 0.0 + atoms = len(self.atoms) - (0.5 * self.opposed if stereo else 0.0) + + def fraction(mol: Mol) -> float: + return float(atoms / mol.GetNumAtoms() + self.bonds / mol.GetNumBonds()) / 2 - ecfp = ( - np.concatenate(ligands_unique.ECFP4.values).reshape(-1, nbits).astype(np.int8) + return fraction(mol1), fraction(mol2) + + +def parity_similarity( + atoms: float, bonds: float, atom_total: int, bond_total: int +) -> float: + """Mean of the atom and bond Tanimotos; totals are both molecules' counts summed.""" + if bonds <= 0: + return 0.0 + return (atoms / (atom_total - atoms) + bonds / (bond_total - bonds)) / 2 + + +def rascal_parity_match( + mol1: Mol, + mol2: Mol, + *, + target: float = 0.3, + timeout: int = 2, + all_best: bool = False, +) -> RascalParityMatch: + """Element-exact Rascal MCES with fragments allowed, pruned to a target bond similarity. + + Pairs whose bond Tanimoto cannot reach ``target`` are pruned before the + clique search and come back empty. Rascal maximises matched bonds, and the + MCESs of that size differ in their largest fragment, so the bonds come from + one MCES and the fragment from a second run that keeps only the largest + fragment over all of them (``singleLargestFrag``). With ``all_best`` every + fragment is enumerated instead (a further 1.5x) and the one scoring best is + taken; the rest follow, best first and then in a fixed order. + """ + options = rdRascalMCES.RascalOptions() + # tier screens use Johnson similarity; below (2t/(1+t))^2 no pair reaches bond Tanimoto t + options.similarityThreshold = (2 * target / (1 + target)) ** 2 + # fewest matched bonds giving bond Tanimoto >= target; Rascal's bound is exclusive + options.minCliqueSize = max( + int(np.ceil(target * (mol1.GetNumBonds() + mol2.GetNumBonds()) / (1 + target))) + - 1, + 0, ) - LOG.info(f"writing {output_dir}/ligands_per_inchikey_ecfp4.npy") - np.save(output_dir / "ligands_per_inchikey_ecfp4.npy", ecfp) - - ligs = pd.merge( - ligands, - ligands_unique[ - ["inchikeys", "number_id_by_inchikeys", "number_id_by_inchikeys_withl"] - ], - on="inchikeys", + options.returnEmptyMCES = True + options.completeAromaticRings = False + options.ringMatchesRingOnly = False + options.maxBondMatchPairs = 5000 + options.timeout = timeout + options.allBestMCESs = all_best + matches: dict[tuple[tuple[int, int], ...], dict[int, int]] = {} + bonds = 0 + for result in rdRascalMCES.FindMCES(mol1, mol2, options): + matched = result.bondMatches() + if not matched: + continue + # largest connected fragment of the matched bonds, in mol1 atom indices + atom_map: dict[int, int] = {} + core = Chem.PathToSubmol(mol1, [i for i, _ in matched], atomMap=atom_map) + original = {new: old for old, new in atom_map.items()} + partner = dict(result.atomMatches()) + fragment = { + original[i]: partner[original[i]] + for i in max(Chem.GetMolFrags(core), key=len) + } + matches.setdefault(tuple(sorted(fragment.items())), partner) + bonds = len(matched) + if not matches: + return RascalParityMatch({}, 0, 0) + if not all_best: + options.singleLargestFrag = True + best = rdRascalMCES.FindMCES(mol1, mol2, options) + if best and best[0].bondMatches(): + fragment = dict(best[0].atomMatches()) + matches = {tuple(sorted(fragment.items())): fragment} + centres_1, centres_2 = _stereo_centres(mol1), _stereo_centres(mol2) + opposed = { + key: _opposed_centres(centres_1, centres_2, partner, {i for i, _ in key}) + for key, partner in matches.items() + } + ordered = sorted(matches, key=lambda key: (0.5 * opposed[key] - len(key), key)) + return RascalParityMatch( + dict(ordered[0]), + bonds, + opposed[ordered[0]], + tuple(dict(key) for key in ordered[1:]), ) - # free up memory - ligands_unique = None - ecfp = None - # remove nan inchikeys entries - ligs = ligs[ligs["number_id_by_inchikeys"].notna()] - ligs["multi_number_id_by_inchikeys"] = ligs["number_id_by_inchikeys"] - ligs["multi_number_id_by_inchikeys_withl"] = ligs["number_id_by_inchikeys_withl"] - for aggcol in [ - "multi_number_id_by_inchikeys", - "multi_number_id_by_inchikeys_withl", - ]: - ligs[aggcol] = ligs[aggcol].astype(str) - agg_df = ligs.groupby("system_id")[aggcol].agg(split_char.join).reset_index() - del ligs[aggcol] - ligs = pd.merge(ligs, agg_df, on="system_id", how="left") +def rascal_parity_score( + mol1: Mol, mol2: Mol, *, target: float = 0.3, stereo: bool = True, timeout: int = 2 +) -> float: + """PARITY-like similarity from one Rascal MCES, in [0, 1]. - LOG.info(f"writing {output_dir}/ligands_per_system.parquet") - ligs.to_parquet(output_dir / "ligands_per_system.parquet", index=False) + Element-exact MCES with fragments allowed, scored as the mean of two + Tanimoto terms: atoms of the largest connected fragment over the atom union, + and all matched bonds over the bond union. The largest fragment carries + residue order (a shuffled peptide splits into one fragment per residue, a + substitution does not); the bonds keep credit for matches beyond a + substituted connecting atom. With ``stereo`` a matched tetrahedral centre of + opposite handedness counts half an atom. + """ + match = rascal_parity_match(mol1, mol2, target=target, timeout=timeout) + return match.score(mol1, mol2, stereo=stereo) -def ligand_scores( - *, - ligand_ids: list[int], - data_dir: Path, - output_path: Path, - number_id_col: str = "number_id_by_inchikeys", - # TODO: always save all ligands!! - save_top_k_similar_ligands: int = 5000, - multiply_by: int = 100, -) -> None: - fp_dir = data_dir / "fingerprints" - all_ligs_ids = pd.read_parquet(fp_dir / "ligands_per_inchikey.parquet") - LOG.info(f"ligand_scores: loaded {len(all_ligs_ids.index)} ligands") - fingerprints = np.load(fp_dir / "ligands_per_inchikey_ecfp4.npy") - LOG.info(f"ligand_scores: loaded {fingerprints.shape[0]} fingerprints") - - # make sure the shape match and the index is in order - if fingerprints.shape[0] != len(all_ligs_ids.index): - raise ValueError("ligands don't match fingerprints!") - if all_ligs_ids[number_id_col].min() != 0: - raise ValueError("inconsistency in ligand ids, no index=zero found!") - if all_ligs_ids[number_id_col].max() != all_ligs_ids.shape[0] - 1: - raise ValueError("inconsistency in ligand ids, max index != ids shape!") - - query_ecfp = fingerprints[ligand_ids] - # target_list = fingerprints - ecfp_distances = cdist(query_ecfp, fingerprints, metric="jaccard") - # change to similarity score - ecfp_distances = np.array(1 - ecfp_distances) - - # For each i and j, the metric dist(u=XA[i], v=XB[j]) is computed - # and stored in the ith, jth entry of ecfp_distances = cdist - top_k_indices = np.argsort(ecfp_distances, axis=1)[:, -save_top_k_similar_ligands:][ - ..., ::-1 - ] - - table = [] - for row, cols in enumerate(top_k_indices): - LOG.info(f"row {ligand_ids[row]}") - query_list = [ligand_ids[row]] * len(cols) - target_list = cols - tani_topk = (np.round(ecfp_distances[row, cols], 2) * multiply_by).astype(int) - single_table = pa.table( - [ - pa.array(query_list), - pa.array(target_list), - pa.array(tani_topk), - ], - schema=schemas.TANIMOTO_SCORE_SCHEMA, - ) - table.append(single_table) - table = pa.concat_tables(table) - LOG.info(f"writing {output_path}") - pq.write_table(table, output_path) +def rascal_parity_coverage( + mol1: Mol, mol2: Mol, *, target: float = 0.3, stereo: bool = True, timeout: int = 2 +) -> tuple[float, float]: + """Directional PARITY-like coverage from one Rascal MCES. + + Parameters + ---------- + mol1, mol2 : Mol + The molecules to compare. + target : float, default=0.3 + Bond Tanimoto below which a pair is pruned and scores zero. It is + symmetric, so a small molecule inside a much larger one is pruned + unless ``target`` is lowered. + stereo : bool, default=True + Count a matched centre of opposite handedness as half an atom. + timeout : int, default=2 + Rascal timeout in seconds. + + Returns + ------- + tuple[float, float] + The fraction of ``mol1`` and of ``mol2`` covered by the match. A + fragment fully contained in a larger molecule gives ``(1.0, x)`` with + ``x < 1``, which the symmetric :func:`rascal_parity_score` cannot show. + """ + match = rascal_parity_match(mol1, mol2, target=target, timeout=timeout) + return match.coverage(mol1, mol2, stereo=stereo) diff --git a/src/plinder/core/structure/smallmols_utils.py b/src/plinder/core/structure/smallmols_utils.py index 9b0925b54..536e53b87 100644 --- a/src/plinder/core/structure/smallmols_utils.py +++ b/src/plinder/core/structure/smallmols_utils.py @@ -5,219 +5,27 @@ import copy from pathlib import Path +import biotite.structure as struc import numpy as np from numpy.typing import NDArray from rdkit import Chem -from rdkit.Chem import AllChem, Mol, rdDepictor, rdMolDescriptors, rdRascalMCES -from rdkit.Chem.MolStandardize import rdMolStandardize -from rdkit.Chem.rdFMCS import FindMCS +from rdkit.Chem import ( + AllChem, + Mol, + rdDepictor, + rdDistGeom, + rdMolDescriptors, + rdRascalMCES, +) from plinder.core.utils.log import setup_logger -log = setup_logger(__name__) - - -def make_rdkit_compatible_mol(mol: Mol) -> Mol | None: - """Process RDKit molecule from input to sanitization - - Parameters - ---------- - mol : Chem.rdchem.Mol - - Returns - ------- - Chem.rdchem.Mol | None - Mol of relevant molecule - """ - try: - sanitize_mol(mol) - except: - try: - # fix N, O, C, H valency issues and then sanitize - mol = fix_valency_issues(mol) - except Exception: - mol = None - return mol - - -def sanitize_mol(mol: Mol) -> None: - """Santitize while keeping hydrogen as is. - - Parameters - ---------- - mol : Chem.rdchem.Mol - - Returns - ------- - None - Sanitizes molecule in place - """ - try: - Chem.SanitizeMol(mol) - except Exception: - Chem.SanitizeMol( - mol, - # sanitize all but keep hydrogens as is - sanitizeOps=Chem.SanitizeFlags.SANITIZE_ALL - ^ Chem.SanitizeFlags.SANITIZE_ADJUSTHS, - ) - - -def params_removeHs(mol: Chem.Mol) -> Chem.Mol: - params = Chem.rdmolops.RemoveHsParameters() - params.removeIsotopes = True - params.removeDegreeZero = True - params.removeHigherDegrees = True - params.removeOnlyHNeighbors = True - params.removeDummyNeighbors = True - params.removeNontetrahedralNeighbors = True - params.removeDefiningBondStereo = True - params.removeWithWedgedBond = True - params.showWarnings = True - return Chem.rdmolops.RemoveHs(mol, params, sanitize=False) - - -def explicit_H_remover(mol: Mol, remove_hydrogens: list[int]) -> Mol: - """removes all H atoms in the list and all bonds to those hydrogens""" - res = Chem.RWMol(mol) - res.BeginBatchEdit() - for aid in remove_hydrogens: - neighbors = res.GetAtomWithIdx(aid).GetNeighbors() - for neighbor in neighbors: - res.RemoveBond(aid, neighbor.GetIdx()) - res.RemoveAtom(aid) - res.CommitBatchEdit() - return res - +# TODO(peppr): peppr_sanitize is the vendored local copy of peppr.sanitize +# (see plinder.core.utils.sanitize); revert to `from peppr import sanitize` +# once the over-valence fixes land in a released peppr. +from plinder.core.utils.sanitize import sanitize as peppr_sanitize -def uncharge_mol(mol: Mol) -> Mol: - # check if any atoms have a formal charge - if sum([at.GetFormalCharge() != 0 for at in mol.GetAtoms()]): - # adjust protonation to neutralize, when possible - uncharger = rdMolStandardize.Uncharger( - canonicalOrder=True, force=False - ) # , protonationOnly=True) - res = uncharger.uncharge(mol) - res.UpdatePropertyCache(strict=False) - return res - else: - # return unchanged - return mol - - -def fix_valency_issues(mol: Mol) -> Mol: - """Fix valency issues with rdkit mol and return sanitized. - Deals with cases like: - Removed hydrogens if there is an issue with their valence! - Explicit valence for atom # X N, 4, is greater than permitted - Explicit valence for atom # X O, 3, is greater than permitted - # NOT: Explicit valence for atom # X C, 5, is greater than permitted - # skipped C - as we don't like Texas carbons :) - - Parameters - ---------- - mol : Chem.rdchem.Mol - - Returns - ------- - Chem.rdchem.Mol - Sanitized Mol with valency issues fixed - """ - max_explicit_valency_per_element = { - # 6: 4, - 7: 3, - 8: 2, - # 1: 1, - } - mol.UpdatePropertyCache(strict=False) - ps = Chem.DetectChemistryProblems(mol) - if not ps: - # if no problems - just sanitize and return - sanitize_mol(mol) - return mol - - # quick scan if the issue with hydrogens - see if needed to remove - delete_hydrogens = set() - ps = Chem.DetectChemistryProblems(mol) - for p in ps: - if p.GetType() == "AtomValenceException": - at = mol.GetAtomWithIdx(p.GetAtomIdx()) - atm_no = at.GetAtomicNum() - if atm_no == 1: - delete_hydrogens.add(p.GetAtomIdx()) - elif atm_no == 6: - delete_hydrogens |= { - nat.GetIdx() for nat in at.GetNeighbors() if nat.GetAtomicNum() == 1 - } - # remove explicit hydrogents when some are causing issues - if delete_hydrogens: - log.warning( - f"fix_valency_issues: found issues with H atoms {delete_hydrogens} - will try removing these atoms explicitly!" - ) - mol = explicit_H_remover(mol, list(delete_hydrogens)) - # scan again for remaining problems - ps = Chem.DetectChemistryProblems(mol) - - # deal with remainng issues, if any - for p in ps: - if p.GetType() == "AtomValenceException": - at = mol.GetAtomWithIdx(p.GetAtomIdx()) - atm_no = at.GetAtomicNum() - formal_charge = at.GetFormalCharge() - valency = at.GetExplicitValence() - elem_max_explicit_valency = max_explicit_valency_per_element[atm_no] - expected_charge = valency - elem_max_explicit_valency - if expected_charge > formal_charge: - # Fix Explicit valence issue - at.SetFormalCharge(expected_charge) - if p.GetType() == "KekulizeException": - # hack: only works for nitrogens with missing explicit Hs - for atidx in p.GetAtomIndices(): - at = mol.GetAtomWithIdx(atidx) - # set one of the nitrogens with two bonds in a ring system as "[nH]" - if at.GetAtomicNum() == 7 and at.GetDegree() == 2: - at.SetNumExplicitHs(1) - break - sanitize_mol(mol) - return mol - - -def assign_bond_from_smiles(smiles: str, mol: Mol) -> Mol: - """Assign bonds from a list smiles. - - The goal of this bond assigner is to capture all - ligands, including the ones with subunits. - - Parameters - ---------- - smiles : str - smiles string of template for bond assignment - mol : Chem.rdchem.Mol - Mol that needs bond assignment - - Returns - ------- - Chem.rdchem.Mol - Mol bonds assigned - """ - try: - # Iterative assign bonds to subunits; this captures multisubunit ligands - template = AllChem.MolFromSmiles(smiles) - return AllChem.AssignBondOrdersFromTemplate(template, mol) - - except ValueError: - return None - - -def get_element_count(mol: Mol) -> dict[int, int]: - atomic_count: dict[int, int] = {} - for atom in mol.GetAtoms(): - elem = atom.GetAtomicNum() - if elem == 1: - continue - atomic_count.setdefault(elem, 0) - atomic_count[elem] += 1 - return atomic_count +log = setup_logger(__name__) def generate_input_conformer( @@ -229,19 +37,33 @@ def generate_input_conformer( _mol = copy.deepcopy(template_mol) # need to add Hs to generate sensible conformers _mol = Chem.AddHs(_mol) + # peppr_sanitize resolves valences, rings and hybridization โ€” including + # over-valent centres (boron cages, metals) via dative bonds โ€” so the + # embedder has the chemistry it needs. Paired with + # ``embedFragmentsSeparately=False`` below, this is the rdkit#8653 work-around + # that lets EmbedMolecule skip its internal strict-valence sanitize, which + # would otherwise reject those molecules with an AtomValenceException. + try: + peppr_sanitize(_mol) + except Exception as exc: # embed anyway; RDKit may still cope + log.warning(f"generate_input_conformer: peppr_sanitize failed ({exc})") + + def _embed(use_basic_knowledge: bool) -> int: + params = rdDistGeom.ETKDGv3() + params.useRandomCoords = True + params.useBasicKnowledge = use_basic_knowledge + params.randomSeed = 42 + params.maxIterations = 100 + # skip RDKit's internal (strict) sanitize during embedding; the + # chemistry it needs was supplied by peppr_sanitize above (rdkit#8653). + params.embedFragmentsSeparately = False + return int(rdDistGeom.EmbedMolecule(_mol, params)) if skip_3d_confgen: confid = -1 else: - # try embedding molecule using ETKDGv2 (default) - confid = AllChem.EmbedMolecule( - _mol, - # ps, - useRandomCoords=True, - useBasicKnowledge=True, - maxAttempts=100, - randomSeed=42, - ) + # try embedding molecule using ETKDGv3 + confid = _embed(use_basic_knowledge=True) if confid != -1: if minimize_maxIters > 0: # molecule successfully embedded - minimize @@ -265,13 +87,7 @@ def generate_input_conformer( "generate_conformer: default EmbedMolecule - failed, trying using useBasicKnowledge=False" ) # try less optimal approach - confid = AllChem.EmbedMolecule( - _mol, - useRandomCoords=True, - useBasicKnowledge=False, - maxAttempts=100, - randomSeed=42, - ) + confid = _embed(use_basic_knowledge=False) if confid == -1: # if 3D confgen fails or skipped @@ -286,7 +102,9 @@ def generate_input_conformer( if not addHs: # remove Hs if they should not be kept - _mol = params_removeHs(_mol) + _mol = Chem.RemoveAllHs(_mol, sanitize=False) + # resanitize after RemoveAllHs + peppr_sanitize(_mol) return _mol @@ -294,16 +112,24 @@ def generate_input_conformer( def match_ligands( input_smiles: str, resolved_sdf: str | Path, -) -> tuple[Chem.Mol, Chem.Mol, tuple[NDArray, NDArray]]: - template_mol = Chem.MolFromSmiles(input_smiles) - resolved_mol = Chem.MolFromMolFile(resolved_sdf.__str__()) +) -> tuple[Chem.Mol, Chem.Mol, tuple[NDArray[np.int_], NDArray[np.int_]]]: + template_mol = Chem.MolFromSmiles(input_smiles, sanitize=False) + try: + peppr_sanitize(template_mol) + except Exception as exc: # embed anyway; RDKit may still cope + log.warning(f"template_mol: peppr_sanitize failed ({exc})") + resolved_mol = Chem.MolFromMolFile(resolved_sdf.__str__(), sanitize=False) + try: + peppr_sanitize(resolved_mol) + except Exception as exc: # embed anyway; RDKit may still cope + log.warning(f"resolved_mol: peppr_sanitize failed ({exc})") atom_order_stacks = get_template_to_mol_matches(template_mol, resolved_mol) return template_mol, resolved_mol, atom_order_stacks def get_template_to_mol_matches( template: Chem.Mol, mol: Chem.Mol -) -> tuple[NDArray, NDArray]: +) -> tuple[NDArray[np.int_], NDArray[np.int_]]: """ Function that works a lot like get_matched_template but can better deal with fragmented molecules """ @@ -366,14 +192,103 @@ def get_template_to_mol_matches( return template_atom_order_stack1, mol_atom_order_stack2 +def compare_stereo_to_template( + resolved_mol: Mol, + template_mol: Mol, +) -> bool | None: + """Check resolved 3D stereo against a template โ€” tetrahedral R/S and E/Z. + + Atoms are matched by PDB name. Template stereo is read from its tags via + :func:`Chem.FindPotentialStereo`; a template that ships ideal coordinates (CCD) + first has its atom + bond stereo perceived from them via + :func:`Chem.AssignStereochemistryFrom3D`, while SMILES templates already carry + tags โ€” no conformer is generated either way. Each tetrahedral center's descriptor + (Tet_CW/Tet_CCW) fixes the sign of the signed volume of its ``controllingAtoms``; + each double bond's descriptor (Bond_Cis/Bond_Trans) fixes the dihedral of its + reference substituents. Both are checked against the resolved coordinates only โ€” + no CIP priority, no conformer generation and no empty filled coordinates. + + Returns True if every fully-resolved stereo element matches (or the template has + none), False on any mismatch, None if nothing could be matched. Elements with + unresolved atoms or degenerate geometry are skipped. + """ + + def _name(atom: Chem.Atom) -> str | None: + info = atom.GetPDBResidueInfo() + return info.GetName().strip() if info is not None else None + + # perceive full stereo (atom + bond) from a template's ideal coordinates (CCD) so + # double-bond E/Z is available; SMILES templates already carry their stereo tags + if template_mol.GetNumConformers() > 0: + template_mol = Chem.Mol(template_mol) + Chem.AssignStereochemistryFrom3D(template_mol) + + conf = resolved_mol.GetConformer() + resolved_pos: dict[str, NDArray[np.float64]] = { + n: np.asarray(conf.GetAtomPosition(a.GetIdx()), dtype=np.float64) + for a in resolved_mol.GetAtoms() + if (n := _name(a)) is not None + } + template_names = {n for a in template_mol.GetAtoms() if (n := _name(a)) is not None} + if not resolved_pos.keys() & template_names: + return None # nothing maps onto the template + + for si in Chem.FindPotentialStereo(template_mol): + if si.specified != Chem.StereoSpecified.Specified: + continue + + if si.type == Chem.StereoType.Atom_Tetrahedral: + center = _name(template_mol.GetAtomWithIdx(si.centeredOn)) + names = [ + _name(template_mol.GetAtomWithIdx(i)) + for i in list(si.controllingAtoms)[:3] + ] + if center is None or center not in resolved_pos or len(names) < 3: + continue + if any(n is None or n not in resolved_pos for n in names): + continue # center or reference neighbours not resolved -> undefined + order = [n for n in names if n is not None] # resolved; list[str] for mypy + # Tet_CW -> -1, Tet_CCW -> +1 signed volume of controllingAtoms (see tests) + ref = -1.0 if si.descriptor == Chem.StereoDescriptor.Tet_CW else 1.0 + u, v, w = (resolved_pos[n] - resolved_pos[center] for n in order) + res = float(np.sign(np.dot(u, np.cross(v, w)))) + if res != 0 and res != ref: # resolved handedness opposes the template + return False + + elif si.type == Chem.StereoType.Bond_Double: + ctrl = list(si.controllingAtoms) + if len(ctrl) < 3: + continue + bond = template_mol.GetBondWithIdx(si.centeredOn) + # controllingAtoms = [begin_ref, begin_ref, end_ref, end_ref]; the dihedral + # of one reference per end (ref_a1 - a1 - a2 - ref_a2) fixes cis/trans + quad = [ + _name(template_mol.GetAtomWithIdx(i)) + for i in ( + ctrl[0], + bond.GetBeginAtomIdx(), + bond.GetEndAtomIdx(), + ctrl[2], + ) + ] + if any(n is None or n not in resolved_pos for n in quad): + continue # a reference or bond atom not resolved -> undefined + p = [resolved_pos[n] for n in quad if n is not None] # 4 pts; list for mypy + dih = struc.dihedral(p[0], p[1], p[2], p[3]) # radians; nan if degenerate + if np.isnan(dih): + continue + # Bond_Cis -> ~0, Bond_Trans -> ~180 (biotite dihedral convention; see tests) + expected_cis = si.descriptor == Chem.StereoDescriptor.Bond_Cis + if (abs(dih) < np.pi / 2) != expected_cis: # resolved E/Z opposes template + return False + return True + + # below functions used for data ingest def mol_assigned_bond_orders_by_template(template_mol: Mol, mol: Mol) -> Mol: try: - # Assign bonds according to template smiles! fixed_mol = AllChem.AssignBondOrdersFromTemplate(template_mol, mol) except Exception as e: - # raise AssertionError(f"mol_assigned_bond_orders_by_template: {e}") - # update template in case fully resovled mol but bonding is an issue log.warning( f"mol_assigned_bond_orders_by_template: {e} - try get_matched_template" ) @@ -382,72 +297,10 @@ def mol_assigned_bond_orders_by_template(template_mol: Mol, mol: Mol) -> Mol: return fixed_mol -def get_matched_template(template: Chem.Mol, mol: Chem.Mol) -> Chem.Mol: - """ - Perform MCS matching between a (subject) mol and a template; and return the matched template with - the bond orders of the template. Used to assign bond orders in - `safe_mol_from_pdb_assign_bond_orders`. Known limitation: if the template has - double/triple bonds and the mol doesn't (because it's read from PDB), this leads to - removing all atoms that don't match, incl. the ones bound via e.g., a double bond. This is - only a problem if we need to use this fallback option because previous attempts in - `safe_mol_from_pdb_assign_bond_orders` have failed. - Returns - ------- - Chem.Mol - the matching template with bond orders from template - """ - # set all bonds to unspecified to help with the match - match_mol = copy.deepcopy(mol) - [b.SetBondType(Chem.BondType.UNSPECIFIED) for b in match_mol.GetBonds()] - - mcs = FindMCS( - [match_mol, template], - completeRingsOnly=False, - ringMatchesRingOnly=False, - timeout=10, - ) - patt = Chem.MolFromSmarts(mcs.smartsString) - atom_map_template = np.array(template.GetSubstructMatch(patt)) - # remove all atoms from the ref that are not in the MCS --> use this as template for - # bond orders - matched_template_mol = remove_unmatched_atoms(template, atom_map_template) - return matched_template_mol - - -def remove_unmatched_atoms(mol: Chem.Mol, match: NDArray) -> Chem.Mol: - """Remove atoms in mol whose indices are not in match. - Parameters - ---------- - mol : Chem.Mol - the mol to be modified - match : NDArray - indices that are matches and should not be removed - Returns - ------- - Chem.Mol - the mol with unmatched atoms removed - """ - res = Chem.RWMol(mol) - atoms_to_remove = [a.GetIdx() for a in mol.GetAtoms() if a.GetIdx() not in match] - res.BeginBatchEdit() - for atom_idx in atoms_to_remove: - neighbors = res.GetAtomWithIdx(atom_idx).GetNeighbors() - for neighbor in neighbors: - res.RemoveBond(atom_idx, neighbor.GetIdx()) - res.RemoveAtom(atom_idx) - res.CommitBatchEdit() - res = Chem.Mol(res) - try: - Chem.SanitizeMol(res) - except: - pass - [a.SetNumRadicalElectrons(0) for a in res.GetAtoms()] - return res - - -# Version 2 of above functions -def remove_unmatched_atoms_and_bonds( - mol: Chem.Mol, matched_atoms: NDArray, matched_bonds: NDArray +def _remove_unmatched( + mol: Chem.Mol, + matched_atoms: NDArray[np.int_], + matched_bonds: NDArray[np.int_], ) -> Chem.Mol: """Remove atoms and bonds in mol whose indices are not in match. Parameters @@ -492,15 +345,16 @@ def remove_unmatched_atoms_and_bonds( res = Chem.Mol(res) try: Chem.SanitizeMol(res) - except: + except Exception: pass [a.SetNumRadicalElectrons(0) for a in res.GetAtoms()] return res -def get_matched_template_v2(template: Chem.Mol, mol: Chem.Mol) -> Chem.Mol: - """ - Function that works a lot like get_matched_template but can better deal with fragmented molecules +def get_matched_template(template: Chem.Mol, mol: Chem.Mol) -> Chem.Mol: + """Trim template to the MCS with mol using Rascal MCES. + + Handles fragmented molecules and unmatched bonds correctly. """ rascal_opts = rdRascalMCES.RascalOptions() rascal_opts.similarityThreshold = 0.1 @@ -524,7 +378,7 @@ def get_matched_template_v2(template: Chem.Mol, mol: Chem.Mol) -> Chem.Mol: ref_mol = copy.deepcopy(template) log.warning( - "get_matched_template_v2: could not match template fully - retry with unmatched bonds set as UNSPECIFIED" + "get_matched_template: could not match template fully - retry with unmatched bonds set as UNSPECIFIED" ) # set all unmatched bonds to UNSPECIFIED to help with the match if len(bond_matches): @@ -554,10 +408,102 @@ def get_matched_template_v2(template: Chem.Mol, mol: Chem.Mol) -> Chem.Mol: atom_map_template = np.array([j for i, j in result.atomMatches()]) bond_map_template = np.array([j for i, j in result.bondMatches()]) if len(atom_map_template) == 0: - raise ValueError("get_matched_template_v2: cannot match mol to template") + raise ValueError("get_matched_template: cannot match mol to template") # Removes unmatched atoms and bonds from the template - matched_template_mol = remove_unmatched_atoms_and_bonds( + matched_template_mol = _remove_unmatched( template, atom_map_template, bond_map_template ) return matched_template_mol + + +# Categorical ligand-atom descriptors, one vocabulary per column. A value +# outside its vocabulary maps to a trailing "other" bucket (index +# ``len(vocabulary)``), so the encoding is stable across RDKit versions and +# exotic chemistry. +LIGAND_ATOM_FEATURE_NAMES = ( + "atomic_number", + "chiral_tag", + "total_degree", + "formal_charge", + "implicit_valence", + "total_hydrogens", + "radical_electrons", + "hybridization", + "is_aromatic", + "ring_count", + "in_ring_3", + "in_ring_4", + "in_ring_5", + "in_ring_6", + "in_ring_7", + "in_ring_8", +) +_ATOMIC_NUMBERS = tuple(range(1, 119)) +_CHIRAL_TAGS = ( + "CHI_UNSPECIFIED", + "CHI_TETRAHEDRAL_CW", + "CHI_TETRAHEDRAL_CCW", + "CHI_OTHER", +) +_TOTAL_DEGREES = tuple(range(11)) +_FORMAL_CHARGES = tuple(range(-5, 6)) +_IMPLICIT_VALENCES = tuple(range(7)) +_HYDROGEN_COUNTS = tuple(range(9)) +_RADICAL_ELECTRONS = tuple(range(5)) +_HYBRIDIZATIONS = ("SP", "SP2", "SP3", "SP3D", "SP3D2") +_RING_COUNTS = tuple(range(7)) +_RING_SIZES = (3, 4, 5, 6, 7, 8) + + +def _bucket(vocabulary: tuple[int, ...] | tuple[str, ...], value: int | str) -> int: + """Return the index of ``value`` in ``vocabulary`` or the "other" bucket.""" + try: + return vocabulary.index(value) + except ValueError: + return len(vocabulary) + + +def ligand_atom_features(mol: Chem.Mol) -> NDArray[np.int64]: + """Encode every atom of ``mol`` as categorical vocabulary indices. + + Columns follow :data:`LIGAND_ATOM_FEATURE_NAMES`: atomic number, chiral + tag, total degree, formal charge, implicit valence, total hydrogen count, + radical electrons, hybridization, aromaticity, number of rings the atom + belongs to, and membership in rings of size 3 to 8. Chiral tags other + than the two tetrahedral ones collapse onto ``CHI_OTHER``. Only graph + properties are used, so a 2D template without a conformer is sufficient. + + Parameters + ---------- + mol : Chem.Mol + Ligand with explicit atoms in the order the features should follow. + + Returns + ------- + NDArray[np.int64] + Array of shape ``(n_atoms, len(LIGAND_ATOM_FEATURE_NAMES))``. + """ + ring_info = mol.GetRingInfo() + features = np.empty( + (mol.GetNumAtoms(), len(LIGAND_ATOM_FEATURE_NAMES)), dtype=np.int64 + ) + for row, atom in zip(features, mol.GetAtoms()): + index = atom.GetIdx() + chiral_tag = str(atom.GetChiralTag()) + if chiral_tag not in _CHIRAL_TAGS: + chiral_tag = "CHI_OTHER" + row[:] = ( + _bucket(_ATOMIC_NUMBERS, atom.GetAtomicNum()), + _CHIRAL_TAGS.index(chiral_tag), + _bucket(_TOTAL_DEGREES, atom.GetTotalDegree()), + _bucket(_FORMAL_CHARGES, atom.GetFormalCharge()), + _bucket(_IMPLICIT_VALENCES, atom.GetImplicitValence()), + _bucket(_HYDROGEN_COUNTS, atom.GetTotalNumHs()), + _bucket(_RADICAL_ELECTRONS, atom.GetNumRadicalElectrons()), + _bucket(_HYBRIDIZATIONS, str(atom.GetHybridization())), + int(atom.GetIsAromatic()), + _bucket(_RING_COUNTS, ring_info.NumAtomRings(index)), + *(int(ring_info.IsAtomInRingOfSize(index, size)) for size in _RING_SIZES), + ) + return features diff --git a/src/plinder/core/structure/structure.py b/src/plinder/core/structure/structure.py index c8eee498f..d9c4d945e 100644 --- a/src/plinder/core/structure/structure.py +++ b/src/plinder/core/structure/structure.py @@ -2,7 +2,7 @@ import tempfile from pathlib import Path -from typing import TYPE_CHECKING, Iterable +from typing import TYPE_CHECKING, Iterable, cast import biotite.structure as struc import numpy as np @@ -12,25 +12,23 @@ from pydantic import BaseModel, model_validator from rdkit import Chem -from plinder.core.structure import surgery from plinder.core.structure.atoms import ( _stack_atom_array_features, atom_array_from_cif_file, get_residue_index_mapping_mask, make_atom_mask, + resn2seq, + write_cif, +) +from plinder.core.structure.ccd_template import ( + UNRESOLVED_ANNOTATION, + add_missing_atoms, ) from plinder.core.structure.smallmols_utils import ( generate_input_conformer, match_ligands, ) from plinder.core.structure.superimpose import superimpose_chain -from plinder.core.structure.vendored import ( - get_per_chain_seq_alignments, - get_seq_aligned_structures, - invert_chain_seq_map, - resn2seq, - write_pdb, -) from plinder.core.utils import constants as pc from plinder.core.utils.dataclass import stringify_dataclass from plinder.core.utils.log import setup_logger @@ -80,17 +78,6 @@ def _superimpose_common_atoms( ) -def reverse_dict(mapping: dict[int, int]) -> dict[int, int]: - return {v: k for k, v in mapping.items()} - - -def get_rdkit_mol(ligand: Path | str) -> Chem.rdchem.Mol: - if isinstance(ligand, Path): - return Chem.MolFromSmiles(ligand) - elif isinstance(ligand, Path): - return next(Chem.SDMolSupplier(ligand)) - - class Structure(BaseModel): id: str protein_path: Path @@ -107,7 +94,7 @@ class Structure(BaseModel): # tuple[NDArray, NDArray], Chem.Mol, # tuple[NDArray, NDArray], - tuple[NDArray, NDArray], + tuple[NDArray[np.int_], NDArray[np.int_]], ], ] | None @@ -115,6 +102,7 @@ class Structure(BaseModel): add_ligand_hydrogens: bool = False skip_3d_confgen: bool = False structure_type: str = "holo" + complete_missing_atoms: bool = False """Initialize structure. This dataclass provides abstraction over plinder systems holo, apo and predicted structures. @@ -137,23 +125,21 @@ class Structure(BaseModel): Dictionary of ligand smiles with chain id as key and smiles as value protein_atom_array : AtomArray | None = None Protein Biotite atom array - ligand_mols : ligand_mols: Optional[ - dict[ - str, - tuple[Chem.Mol, Chem.Mol, Chem.Mol, tuple[NDArray, NDArray]] - ] - ] - Dictionary of ligand molecule id to - molecule loaded from smiles (2D), - template (random) conformer generated from 2D, - resolved (holo) mol conformer, - paired stacked arrays (template vs holo) mapping atom order by index + ligand_mols : dict, optional + Ligand molecules keyed by ligand ID. Each value contains the molecule + loaded from SMILES, a generated template conformer, the resolved + conformer, and paired atom-index arrays for the template and resolved + structures. add_ligand_hydrogens : bool = False Whether to add hydrogen to ligand or not skip_3d_confgen : bool = False Use 2D coords instead of (default) 3D conformer generation structure_type : str = "holo" Structure type, "holo", "apo" or "pred" + complete_missing_atoms : bool = False + Append CCD-template heavy atoms missing from receptor residues with NaN + coordinates and an ``is_unresolved`` annotation (see + :func:`plinder.core.structure.ccd_template.add_missing_atoms`) """ class Config: @@ -163,6 +149,8 @@ class Config: def initialize(self) -> Structure: if self.protein_atom_array is None: self.load_protein() + if self.complete_missing_atoms and self.protein_atom_array is not None: + self.protein_atom_array = add_missing_atoms(self.protein_atom_array) if self.protein_sequence is None: self.load_sequence() if self.ligand_sdfs is not None or self.ligand_smiles is not None: @@ -270,12 +258,12 @@ def __add__(self, other: Structure) -> Structure | None: return None def save_to_disk(self, filepath: Path | None = None) -> None: - """Write Structure Atomarray to a PDB file. + """Write the structure AtomArray to an mmCIF file. Parameters ---------- filepath : Path | None - Filepath to output PDB. + Filepath to output mmCIF. If not provided, will write to self.protein_path, potentially overwriting if the file already exists! @@ -286,7 +274,7 @@ def save_to_disk(self, filepath: Path | None = None) -> None: """ if not filepath: filepath = self.protein_path - write_pdb(self.protein_atom_array, filepath) + write_cif(self.protein_atom_array, filepath) def filter( self, @@ -318,88 +306,6 @@ def filter( self.protein_atom_array = self.protein_atom_array[atom_mask] return None - def get_per_chain_seq_alignments( - self, - other: Structure, - ) -> dict[str, dict[int, int]]: - self2other_seq: dict[str, dict[int, int]] = get_per_chain_seq_alignments( - other.protein_atom_array, self.protein_atom_array - ) - return self2other_seq - - def align_common_sequence( - self, - other: Structure, - copy: bool = True, - remove_differing_atoms: bool = True, - renumber_residues: bool = False, - remove_differing_annotations: bool = False, - ) -> tuple[Structure, Structure]: - assert (other.protein_atom_array is not None) and ( - self.protein_atom_array is not None - ) - ref_at = other.protein_atom_array.copy() - target_at = self.protein_atom_array.copy() - target2ref_seq = get_per_chain_seq_alignments(ref_at, target_at) - ref2target_seq = invert_chain_seq_map(target2ref_seq) - ref_at, target_at = get_seq_aligned_structures(ref_at, target_at) - - if remove_differing_atoms: - # Even if atom counts are identical, annotation categories must be the same - # First modify annotation arrays to use struc.filter_intersection, - # then filter original structure with annotations to match res_id, res_name, atom_name - # of intersecting structure - ref_at_mod = ref_at.copy() - target_at_mod = target_at.copy() - ref_at_mod, target_at_mod = surgery.fix_annotation_mismatch( - ref_at_mod, target_at_mod, ["element", "ins_code", "b_factor"] - ) - ref_target_mask = struc.filter_intersection(ref_at_mod, target_at_mod) - target_ref_mask = struc.filter_intersection(target_at_mod, ref_at_mod) - if remove_differing_annotations: - ref_at = ref_at_mod[ref_target_mask].copy() - target_at = target_at_mod[target_ref_mask].copy() - else: - ref_at = ref_at[ref_target_mask].copy() - target_at = target_at[target_ref_mask].copy() - - if not renumber_residues: - target_at.res_id = np.array( - [ref2target_seq[at.chain_id][at.res_id] for at in target_at] - ) - - if copy: - self_struct = Structure( - id=self.id, - protein_path=self.protein_path, - protein_sequence=self.protein_sequence, - ligand_sdfs=self.ligand_sdfs, - ligand_smiles=self.ligand_smiles, - protein_atom_array=target_at, - ligand_mols=self.ligand_mols, - add_ligand_hydrogens=self.add_ligand_hydrogens, - skip_3d_confgen=self.skip_3d_confgen, - structure_type=self.structure_type, - ) - - other_struct = Structure( - id=other.id, - protein_path=other.protein_path, - protein_sequence=self.protein_sequence, - ligand_sdfs=other.ligand_sdfs, - ligand_smiles=other.ligand_smiles, - protein_atom_array=ref_at, - ligand_mols=other.ligand_mols, - add_ligand_hydrogens=other.add_ligand_hydrogens, - skip_3d_confgen=other.skip_3d_confgen, - structure_type=other.structure_type, - ) - - return self_struct, other_struct - other.protein_atom_array = ref_at - self.protein_atom_array = target_at - return self, other - def set_chain(self, chain_id: str) -> None: if self.protein_atom_array is not None: self.protein_atom_array.chain_id = np.repeat( @@ -454,7 +360,7 @@ def superimpose( ) @property - def input_sequence_residue_mask_stacked(self) -> list[list[int]]: + def input_sequence_residue_mask_stacked(self) -> list[NDArray[np.float64]]: """Input sequence stacked by chain""" # TODO: do we want to keep this as assertion? # better if then raise? @@ -517,7 +423,7 @@ def sequence_atom_mask(self) -> list[list[int]]: make_atom_mask( self.protein_atom_array[self.protein_atom_array.chain_id == ch], self.protein_sequence[ch], - seqres_masks[ch], + seqres_masks[ch].tolist(), ) for ch in self.protein_chain_ordered ] @@ -531,12 +437,12 @@ def ligand_chain_ordered(self) -> list[str]: return [] @property - def protein_coords(self) -> list[NDArray]: + def protein_coords(self) -> list[NDArray[np.float32]]: """list[NDArray]: The coordinates of the protein atoms in the structure.""" assert self.protein_atom_array is not None - protein_coords: list[NDArray] = [ - coord + protein_coords = [ + cast(NDArray[np.float32], coord) for coord in _stack_atom_array_features( self.protein_atom_array, "coord", self.protein_chain_ordered ) @@ -571,11 +477,23 @@ def input_ligand_templates(self) -> dict[str, Chem.Mol]: return {tag: mol_tuple[0] for tag, mol_tuple in self.ligand_mols.items()} @property - def protein_calpha_coords(self) -> NDArray[np.double]: + def protein_unresolved_atom_mask(self) -> list[NDArray[np.int_]]: + """Per chain, 1 for CCD-template atoms with NaN coordinates, 0 for deposited atoms.""" + assert self.protein_atom_array is not None + atoms = self.protein_atom_array + mask = ( + atoms.get_annotation(UNRESOLVED_ANNOTATION).astype(np.int64) + if UNRESOLVED_ANNOTATION in atoms.get_annotation_categories() + else np.zeros(atoms.array_length(), dtype=np.int64) + ) + return [mask[atoms.chain_id == chain] for chain in self.protein_chain_ordered] + + @property + def protein_calpha_coords(self) -> list[NDArray[np.float32]]: + """list[NDArray]: Per-chain coordinates of the protein C-alpha atoms.""" assert self.protein_atom_array is not None - """list[NDArray]: The coordinates of the protein clapha atoms in the structure.""" - protein_calpha_coords: list[NDArray] = [ - coord + protein_calpha_coords = [ + cast(NDArray[np.float32], coord) for coord in _stack_atom_array_features( self.protein_atom_array[self.protein_atom_array.atom_name == "CA"], "coord", @@ -610,7 +528,7 @@ def resolved_ligand_mols(self) -> dict[str, Chem.Mol]: @property def ligand_template2resolved_atom_order_stacks( self, - ) -> dict[str, tuple[NDArray, NDArray]]: + ) -> dict[str, tuple[NDArray[np.int_], NDArray[np.int_]]]: """for every ligand this gets a pair of atom order array stacks providing index sort to match template atoms to holo conformer atoms""" return ( {tag: mol_tuple[3] for tag, mol_tuple in self.ligand_mols.items()} @@ -631,14 +549,14 @@ def resolved_ligand_mols_coords(self) -> dict[str, NDArray[np.double]]: @property def protein_backbone_mask(self) -> NDArray[np.bool_]: - """ndarray[np.bool\_]: a logical mask for backbone atoms.""" + r"""ndarray[np.bool\_]: a logical mask for backbone atoms.""" assert self.protein_atom_array is not None mask: NDArray[np.bool_] = struc.filter_peptide_backbone(self.protein_atom_array) return mask @property def protein_calpha_mask(self) -> NDArray[np.bool_]: - """ndarray[np.bool\_]: a logical mask for alpha carbon atoms.""" + r"""ndarray[np.bool\_]: a logical mask for alpha carbon atoms.""" assert self.protein_atom_array is not None mask: NDArray[np.bool_] = self.protein_atom_array.atom_name == "CA" return mask diff --git a/src/plinder/core/structure/superimpose.py b/src/plinder/core/structure/superimpose.py index 31ea4a5db..75f8e04c2 100644 --- a/src/plinder/core/structure/superimpose.py +++ b/src/plinder/core/structure/superimpose.py @@ -8,7 +8,7 @@ import numpy as np from numpy.typing import NDArray -from plinder.core.structure.vendored import resn2seq +from plinder.core.structure.atoms import resn2seq __all__ = ["superimpose_chain"] @@ -146,7 +146,10 @@ def superimpose_chain( def _get_ca_indices(atoms: Atoms) -> NDArray[np.int_]: - return np.where((struc.filter_amino_acids(atoms)) & (atoms.atom_name == "CA"))[0] + return np.asarray( + np.flatnonzero(struc.filter_amino_acids(atoms) & (atoms.atom_name == "CA")), + dtype=np.int_, + ) def _find_matching_anchors( diff --git a/src/plinder/core/structure/surgery.py b/src/plinder/core/structure/surgery.py deleted file mode 100644 index 910ee8273..000000000 --- a/src/plinder/core/structure/surgery.py +++ /dev/null @@ -1,129 +0,0 @@ -from __future__ import annotations - -import biotite.structure as struc -import numpy as np -from biotite.structure.atoms import AtomArray, AtomArrayStack -from numpy.typing import NDArray - -from plinder.core.structure.models import ChainConfig -from plinder.core.structure.vendored import apply_mask, get_seq_aligned_structures -from plinder.core.utils.log import setup_logger - -log = setup_logger(__name__) - - -def remove_annotations( - structure: AtomArray | AtomArrayStack, - categories: list[str] = ["element", "ins_code"], -) -> AtomArray | AtomArrayStack: - if isinstance(structure, AtomArrayStack): - shape_idx = 1 - else: - shape_idx = 0 - - for annotation in categories: - val: float | str = 0.0 if annotation == "b_factor" else "" - annotation_arr: NDArray[np.double | np.str_] = np.repeat( - val, structure.shape[shape_idx] - ) - structure.set_annotation(annotation, annotation_arr) - return structure - - -def fix_annotation_mismatch( - ref: AtomArray, - decoys: AtomArrayStack, - categories: list[str] = ["element", "ins_code"], -) -> tuple[AtomArray, AtomArrayStack]: - for annot in ref.get_annotation_categories(): - ref_annot = ref.get_annotation(annot) - decoy_annot = decoys.get_annotation(annot) - if not np.array_equal(ref_annot, decoy_annot): - log.debug(f"Decoy and ref have differing {annot} categories!") - if annot not in categories: - continue - - decoys = remove_annotations(decoys, categories=[annot]) - ref = remove_annotations(ref, categories=[annot]) - return ref, decoys - - -def fix_mismatched_atoms( - native: AtomArray, decoy_stack: AtomArrayStack, max_atom_delta: int -) -> tuple[AtomArray, AtomArrayStack]: - identical = np.array_equal(decoy_stack.res_id, native.res_id) - if identical: - # Both shape and res_id elements are identical - return native, decoy_stack - - log.debug("Detected mismatch between native and decoy stack!") - # Sequence based structural alignment - # Make the decoy_stack match numbering of native - log.debug("Attempting sequence-based structural alignment") - native, decoy_stack = get_seq_aligned_structures(native, decoy_stack) - native_intersect = native[struc.filter_intersection(native, decoy_stack)] - in_common = native_intersect.shape[0] - native_atoms = native.shape[0] - mismatch = native_atoms - in_common - if mismatch > max_atom_delta: - log.debug( - f"Large atom mismatch detected between native and models: {mismatch} atoms." - ) - log.debug("Attempting to fix mismatch") - - # In test case there are missing element annotations - native = remove_annotations(native) - decoy_stack = remove_annotations(decoy_stack) - native_intersect = native[struc.filter_intersection(native, decoy_stack)] - in_common = native_intersect.shape[0] - log.warning( - "Caution: results will only represent the atoms in common! " - f"keeping {in_common} / {native_atoms} atoms in common" - ) - - native = native_intersect.copy() - decoy_stack = decoy_stack[..., struc.filter_intersection(decoy_stack, native)] - return native, decoy_stack - - -def set_canonical_chain_order( - structure: AtomArray | AtomArrayStack | list[AtomArray], - chains: "ChainConfig", - subject: str, -) -> AtomArray | AtomArrayStack | list[AtomArray]: - # Create set of residues in interface split into receptor and ligand - # Conflict between residue numbers in different chains is handled by - # logical mask on array.chain_id and array.res_id - raise NotImplementedError - lig_chains = getattr(chains, f"{subject}_ligand") - rec_chains = getattr(chains, f"{subject}_receptor") - - if isinstance(structure, list): - for i, arr in enumerate(structure): - R_mask = np.isin(arr.chain_id, rec_chains) - L_mask = np.isin(arr.chain_id, lig_chains) - R = arr[R_mask].copy() - L = arr[L_mask].copy() - structure[i] = R + L - return structure - else: - R_mask = np.isin(structure.chain_id, rec_chains) - L_mask = np.isin(structure.chain_id, lig_chains) - R = apply_mask(structure, R_mask) - L = apply_mask(structure, L_mask) - return R + L - - -def remove_duplicate_calpha(atoms: AtomArray) -> AtomArray: - unique_mask = [] - unique = set() - for at in atoms: - at_id = f"{at.chain_id}-{at.res_id}" - mask = not (at_id in unique) - if mask: - unique.add(at_id) - else: - log.warning(f"{at_id} is duplicated!") - unique_mask.append(mask) - atoms = atoms[np.array(unique_mask)].copy() - return atoms diff --git a/src/plinder/core/structure/vendored.py b/src/plinder/core/structure/vendored.py deleted file mode 100644 index d47b84ff0..000000000 --- a/src/plinder/core/structure/vendored.py +++ /dev/null @@ -1,903 +0,0 @@ -from __future__ import annotations - -from functools import lru_cache -from pathlib import Path -from typing import Union - -import biotite.sequence as seq -import biotite.sequence.align as align -import biotite.structure as struc -import biotite.structure.io as strucio -import numpy as np -from biotite import TextFile -from biotite.sequence.align import Alignment -from biotite.structure.atoms import Atom, AtomArray, AtomArrayStack, stack -from numpy.typing import NDArray - -import plinder.core.utils.constants as pc -from plinder.core.structure.models import BackboneDefinition -from plinder.core.utils.log import setup_logger - -log = setup_logger(__name__) - -DOCKQ_BACKBONE_ATOMS = ["C", "CA", "N", "O"] - - -_AtomArrayOrStack = Union[AtomArray, AtomArrayStack] - - -def biotite_pdbxfile() -> TextFile: - from biotite.structure.io.pdbx import CIFFile - - return CIFFile - - -def biotite_pdbfile() -> TextFile: - from biotite.structure.io.pdb import PDBFile - - return PDBFile - - -@lru_cache(maxsize=None) -def rust_pdbfile() -> TextFile: - # TODO: is this used anywhere? - try: - import fastpdb - - return fastpdb.PDBFile - except ImportError: - log.warning( - "Requested fastpdb engine, but its not installed. " - "Falling back to biotite" - ) - return biotite_pdbfile() - - -def atom_array_from_pdb_file( - structure: Path | AtomArray, - extra_fields: list[str] | None = None, -) -> _AtomArrayOrStack: - if isinstance(structure, str): - structure = Path(structure) - - if isinstance(structure, Path): - try: - arr = strucio.load_structure( - structure.as_posix(), extra_fields=extra_fields - ) - assert isinstance(arr, (AtomArray, AtomArrayStack)) - return arr - except Exception as e: - log.error(f"Unable to parse {structure}! {str(e)}") - raise - return structure - - -def atom_vdw_radius(at: Atom) -> float: - try: - if at.hetero: - rad = struc.info.vdw_radius_single(at.element) - else: - rad = struc.info.vdw_radius_protor(at.res_name, at.atom_name) - if rad is None: - rad = struc.info.vdw_radius_single(at.element) - except Exception: - rad = struc.info.vdw_radius_single("N") - assert isinstance(rad, float) - return rad - - -def backbone_mask( - atoms: _AtomArrayOrStack, backbone_definition: str | BackboneDefinition -) -> NDArray[np.bool_]: - if backbone_definition == "dockq": - mask = np.isin(atoms.atom_name, DOCKQ_BACKBONE_ATOMS) - else: - mask = struc.filter_peptide_backbone(atoms) - return mask - - -def mask_from_res_list( - atoms: _AtomArrayOrStack, res_list: list[int] -) -> NDArray[np.bool_]: - mask = np.isin(atoms.res_id, res_list) - return mask - - -def apply_mask(atoms: _AtomArrayOrStack, mask: NDArray[np.bool_]) -> _AtomArrayOrStack: - """Apply a boolean mask to an AtomArray or AtomArrayStack to filter atoms. - - Parameters - ---------- - atoms : (AtomArray | AtomArrayStack) - The atoms to be filtered. - mask : NDArray[np.bool\_] - The boolean mask that specifies which atoms to keep. - - Returns - ------- - AtomArray | AtomArrayStack: - The filtered atoms. - """ - if isinstance(atoms, AtomArray): - return atoms[mask] - elif isinstance(atoms, AtomArrayStack): - return atoms[..., mask] - else: - raise TypeError("atoms must be an AtomArray or AtomArrayStack") - - -def filter_atoms( - atoms: _AtomArrayOrStack, - calpha_only: bool = False, - backbone_only: bool = False, - heavy_only: bool = True, - backbone_definition: str | BackboneDefinition = "dockq", -) -> _AtomArrayOrStack: - if calpha_only: - atoms = apply_mask(atoms, atoms.atom_name == "CA") - if backbone_only: - atoms = apply_mask(atoms, backbone_mask(atoms, backbone_definition)) - if heavy_only: - atoms = apply_mask(atoms, atoms.element != "H") - return atoms - - -def get_backbone_atom_masks( - native: AtomArray, - decoy_stack: AtomArrayStack, - backbone_only: bool, - calpha_only: bool, - backbone_definition: str | BackboneDefinition = "dockq", -) -> tuple[NDArray[np.bool_], NDArray[np.bool_]]: - # superimpose - if backbone_only: - model_mask = backbone_mask(decoy_stack, backbone_definition) - native_mask = backbone_mask(native, backbone_definition) - elif calpha_only: - model_mask = decoy_stack.atom_name == "CA" - native_mask = native.atom_name == "CA" - else: - model_mask = np.repeat(True, decoy_stack.shape[1]) - native_mask = np.repeat(True, native.shape[0]) - return native_mask, model_mask - - -def renumber_res_ids(arr: _AtomArrayOrStack) -> _AtomArrayOrStack: - try: - # biotite for py39 and below does not have this method - arr.res_id = struc.create_continuous_res_ids(arr) - except AttributeError: - # Deprecated in biotite 0.41.0, and py39 no longer supported - arr = struc.renumber_res_ids(arr, start=1) - return arr - - -def standardize_atom_array( - arr: _AtomArrayOrStack, standardize: bool = True -) -> _AtomArrayOrStack: - if not standardize: - return arr - std_order = struc.info.standardize_order(arr) - arr = apply_mask(arr, std_order).copy() - arr = renumber_res_ids(arr) - return arr - - -def stack_filter_intersect( - arr_list: list[AtomArray], - remove_elements: bool = False, - standardize_order: bool = False, -) -> tuple[AtomArrayStack, bool]: - # Ensure only matching atoms and annotations persisted - # This way we can construct an AtomArrayStack - common_decoys: list[AtomArray] = [] - largest_decoy = max(arr.shape[0] for arr in arr_list) - - idx = 0 - while len(common_decoys) < len(arr_list): - decoy = arr_list[idx].copy() - if hasattr(decoy, "atom_id"): - # All annotation categories must be equal. If there are differing - # atom counts in the decoys, the filter_intersection will return - # a seemingly invalid, smaller number of intersecting atoms if the - # atom_id (an atom index) is not equal. - decoy.set_annotation("atom_id", np.repeat(0, decoy.shape[0])) - if len(arr_list) == 1: - # Nothing to filter intersect on, only one decoy - common_decoys.append(standardize_atom_array(decoy, standardize_order)) - break - - decoy2 = arr_list[idx + 1].copy() - if hasattr(decoy2, "atom_id"): - decoy2.set_annotation("atom_id", np.repeat(0, decoy2.shape[0])) - - if remove_elements: - decoy.set_annotation("element", np.repeat("", decoy.shape[0])) - decoy2.set_annotation("element", np.repeat("", decoy2.shape[0])) - decoy_intersect = decoy[struc.filter_intersection(decoy, decoy2)] - if len(common_decoys): - decoy_prev = common_decoys[-1].copy() - decoy_intersect = decoy_intersect[ - struc.filter_intersection(decoy_intersect, decoy_prev) - ] - common_decoys.append(standardize_atom_array(decoy_intersect, standardize_order)) - idx += 1 - # We need the final element in the list - if (idx + 1) == len(arr_list): - decoy2 = decoy2[struc.filter_intersection(decoy2, decoy_intersect)] - common_decoys.append(standardize_atom_array(decoy2, standardize_order)) - - in_common = min(common.shape[0] for common in common_decoys) - max_in_common = max(common.shape[0] for common in common_decoys) - smallest_decoy = sorted(common_decoys, key=lambda x: x.shape[0])[0] # type: ignore - mismatch = largest_decoy - in_common - if in_common < max_in_common: - # Make sure all of the common atoms that exceed smallest are filtered out - for i, decoy in enumerate(common_decoys): - if decoy.shape[0] > in_common: - decoy_intersect = decoy[ - struc.filter_intersection(decoy, smallest_decoy) - ] - common_decoys[i] = decoy_intersect.copy() - - in_common = min(common.shape[0] for common in common_decoys) - mismatch = largest_decoy - in_common - if mismatch > 0: - log.warning(f"Large atom mismatch detected between decoys: {mismatch} atoms.") - lost_chains = any(len(set(arr.chain_id)) < 2 for arr in common_decoys) - if lost_chains and not remove_elements: - log.warning("Attempting to remove element annotations") - return stack_filter_intersect( - arr_list, - standardize_order=False, - remove_elements=True, - ) - - try: - return stack(common_decoys), standardize_order - except Exception: - if standardize_order and remove_elements: - # log.warning( - # "Caution: results will only represent the atoms in common! " - # f"keeping {in_common} / {largest_decoy} atoms in common" - # ) - # Escape hatch to prevent infinite recursion - raise ValueError("Unable to create valid decoy stack! Mismatched!") - # First see if stack can be made by removing element annotations - if not remove_elements: - log.warning("Attempting to remove element annotations") - return stack_filter_intersect( - arr_list, - standardize_order=False, - remove_elements=True, - ) - # Finally, see if renumbering + standardizing can fix - if not standardize_order: - log.warning("Attempting to renumber and standardize order!") - return stack_filter_intersect( - arr_list, - standardize_order=True, - remove_elements=True, - ) - # Escape hatch to prevent infinite recursion - raise ValueError("Unable to create valid decoy stack! Mismatched!") - - -def get_seq_alignments( - ref_seq: str, - subject_seq: str, - gap_penalty: tuple[int, int] = (-10, -1), -) -> list[Alignment]: - """Generate optimal global alignments between two sequences using BLOSUM62 matrix. - - Parameters - ---------- - ref_seq : (str) - The reference sequence. - subject_seq : (str) - The subject sequence. - gap_penalty : (tuple[int, int], optional) - A tuple consisting of the gap open penalty and the gap extension penalty. - - Returns - ------- - list[Alignment]: - A list of `Alignment` objects that represent the optimal global alignment(s). - - Note: - The function uses the BLOSUM62 matrix by default for alignment scoring. - """ - ref_protein_seq = seq.ProteinSequence(ref_seq) - subject_protein_seq = seq.ProteinSequence(subject_seq) - - matrix = align.SubstitutionMatrix.std_protein_matrix() # BLOSUM62 matrix - # matrix = seq.align.SubstitutionMatrix(alph, alph, "IDENTITY") - # alph = seq.ProteinSequence.alphabet - alignments = align.align_optimal( - subject_protein_seq, - ref_protein_seq, - matrix, - gap_penalty=gap_penalty, - terminal_penalty=False, - local=False, - max_number=1, - ) - assert isinstance(alignments, list) - return alignments - - -def get_seq_identity( - ref_seq: str | None = None, - subject_seq: str | None = None, - alignments: list[Alignment] | None = None, - gap_penalty: tuple[int, int] = (-10, -1), -) -> float: - """Align an arbitrary sequence with the reference sequence - Return sequence identity between the two. - """ - - all_none = all(arg is None for arg in [ref_seq, subject_seq, alignments]) - if all_none: - raise ValueError("Must provide one of ref_seq and subject_seq or alignments!") - - if not alignments: - assert isinstance(ref_seq, str) - assert isinstance(subject_seq, str) - alignments = get_seq_alignments(ref_seq, subject_seq, gap_penalty) - - aln = alignments[0] - identity: float = align.get_sequence_identity(aln, "shortest") - if identity < 0.90: - log.debug(f"Alignment issue detected with identity of {identity}") - return identity - - -def calc_num_mismatches(alignments: list[Alignment]) -> tuple[int, int]: - """Calculate number of mismatches in sequence alignment - - Parameters - ---------- - alignments : list[Alignment] - sequence alignment(s) - - Returns - ------- - tuple[int, int]: - A tuple containing number of mismatches and matches in sequence alignment, respectively. - """ - n_matches = 0 - n_mismatches = 0 - for alignment in alignments: - s = align.alignment.get_symbols(alignment) - # p = subject protein sequence, u = ref sequence - ui = -1 - pj = -1 - for p, u in zip(s[0], s[1]): - if u: - ui += 1 - if p: - pj += 1 - if u and p and u != "X" and p != "X": - n_matches += 1 - else: - n_mismatches += 1 - return n_mismatches, n_matches - - -def align_sequences( - ref_seq: str, - subject_seq: str, - ref_numbering: list[int] | None = None, - subject_numbering: list[int] | None = None, -) -> tuple[str, str, list[int], list[int]]: - """Aligns two sequences and returns a tuple containing the aligned sequences - and their respective numbering. - - Parameters - ---------- - ref_seq : (str) - The reference sequence to align to. - subject_seq : (str) - The subject sequence to be aligned. - ref_numbering : (list[int], optional) - List of residue numbers for the reference sequence. - subject_numbering : (list[int], optional) - List of residue numbers for the subject sequence. - - Returns: - tuple: A tuple containing: - - Aligned reference sequence (str) - - Aligned subject sequence (str) - - Numbering of the aligned reference sequence (list[int]) - - Numbering of the aligned subject sequence (list[int]) - - Raises - ------ - ValueError if the sequences cannot be aligned. - """ - alignments = get_seq_alignments(ref_seq, subject_seq) - get_seq_identity(alignments=alignments) - aln = alignments[0] - s = align.alignment.get_symbols(aln) - - if ref_numbering is None: - ref_numbering = list(range(1, len(ref_seq) + 1)) - - if subject_numbering is None: - subject_numbering = list(range(1, len(subject_seq) + 1)) - - # assigning reference numbering to all residues in a given sequence - # (e.g. PDB chain) - # p = subject protein sequence, u = ref sequence - ref_numbering_mapped = [] - subject_numbering_mapped = [] - subject_sequence_mapped = "" - ref_sequence_mapped = "" - ui = -1 - pj = -1 - for p, u in zip(s[0], s[1]): - if u: - ui += 1 - if p: - pj += 1 - if u and p and u != "X" and p != "X": - # ref_numbering_mapped.append(ui + 1) # 1-based - ref_numbering_mapped.append(ref_numbering[ui]) - subject_numbering_mapped.append(subject_numbering[pj]) - ref_sequence_mapped += u - subject_sequence_mapped += p - return ( - ref_sequence_mapped, - subject_sequence_mapped, - ref_numbering_mapped, - subject_numbering_mapped, - ) - - -def _get_structure_and_res_info( - structure: Path | _AtomArrayOrStack, -) -> tuple[_AtomArrayOrStack, list[int], list[str]]: - structure = atom_array_from_pdb_file(structure) - numbering, resn = struc.get_residues(structure) - return structure, numbering, resn - - -def _convert_resn_to_sequence_and_numbering( - structure_info: tuple[_AtomArrayOrStack, list[int], list[str]], -) -> tuple[str, list[int]]: - """Converts residue names to a sequence and extracts numbering.""" - _, numbering, resn = structure_info - seq = resn2seq(resn) - return seq, numbering - - -def _align_and_map_sequences( - ref_info: tuple[_AtomArrayOrStack, list[int], list[str]], - subj_info: tuple[_AtomArrayOrStack, list[int], list[str]], -) -> tuple[dict[int, int], tuple[str, str, list[int], list[int]]]: - """Aligns two sequences and maps the numbering from the reference to the subject. - - This method only safely works on a single chain. - """ - ref_seq, ref_numbering = _convert_resn_to_sequence_and_numbering(ref_info) - subj_seq, subj_numbering = _convert_resn_to_sequence_and_numbering(subj_info) - - alignments = align_sequences(ref_seq, subj_seq, ref_numbering, subj_numbering) - ( - ref_seq_mapped, - subj_seq_mapped, - ref_numbering_mapped, - subj_numbering_mapped, - ) = alignments - - subject_common = f"{len(subj_seq_mapped)}/{len(subj_seq)}" - ref_common = f"{len(ref_seq_mapped)}/{len(ref_seq)}" - log.debug( - f"{subject_common} residues in subject matched to " - f"{ref_common} residues in ref" - ) - - # Renumber subject residues to match aligned reference - subj_resid_map = dict(zip(subj_numbering_mapped, ref_numbering_mapped)) - return subj_resid_map, alignments - - -def resn2seq(resn: list[str]) -> str: - three_to_one = pc.three_to_one_noncanonical_mapping - seq_list = [three_to_one.get(three, "X") for three in resn] - # Make sure we convert selenocysteine to cysteine - # https://github.com/biotite-dev/biotite/blob/master/src/biotite/sequence/seqtypes.py#L364-L369 - # It appears that pyrrolysine (PYL->O) is also not supported - convert to lysine. - seq_str = "" - for s in seq_list: - if s == "U": - seq_str += "C" - elif s == "O": - seq_str += "K" - else: - seq_str += s - return seq_str - - -def _get_seq_aligned_structures( - ref: Path | _AtomArrayOrStack, - subject: Path | _AtomArrayOrStack, -) -> tuple[_AtomArrayOrStack, _AtomArrayOrStack]: - """Find common sequence and set identical residue numbering for common seq. - This method only safely works on a single chain. - """ - - ref_info = _get_structure_and_res_info(ref) - subj_info = _get_structure_and_res_info(subject) - - subj_resid_map, alns = _align_and_map_sequences(ref_info, subj_info) - - # Need to remove ref residues in order to match subject - ref_structure, _, _ = ref_info - subj_structure, _, _ = subj_info - - assert isinstance(ref_structure, (AtomArray, AtomArrayStack)) - assert isinstance(subj_structure, (AtomArray, AtomArrayStack)) - - ref_mask = mask_from_res_list(ref_structure, list(subj_resid_map.values())) - subj_mask = mask_from_res_list(subj_structure, list(subj_resid_map.keys())) - - ref_aligned = apply_mask(ref_structure, ref_mask) - subject_aligned = apply_mask(subj_structure, subj_mask) - subject_aligned.res_id = np.array( - [subj_resid_map[ri] for ri in subject_aligned.res_id] - ) - return ref_aligned, subject_aligned - - -def _get_paired_structures_and_chains( - ref: Path | _AtomArrayOrStack, - subject: Path | _AtomArrayOrStack, -) -> tuple[_AtomArrayOrStack, _AtomArrayOrStack, NDArray[np.str_], NDArray[np.str_]]: - ref_arr: _AtomArrayOrStack = atom_array_from_pdb_file(ref) - subject_arr: _AtomArrayOrStack = atom_array_from_pdb_file(subject) - ref_chains = struc.get_chains(ref_arr) - subject_chains = struc.get_chains(subject_arr) - - # Sometimes returns repeated chains - _, sub_idx = np.unique(subject_chains, return_index=True) - subject_chains = subject_chains[np.sort(sub_idx)] - - _, ref_idx = np.unique(ref_chains, return_index=True) - ref_chains = ref_chains[np.sort(ref_idx)] - if len(ref_chains) != len(subject_chains): - raise ValueError("Ref and subject must have same number of chains!") - - if (ref_chains != subject_chains).any(): - log.error("Ref and subject have different chains!") - log.warning( - "Sequence alignment will assume this order: " - f"{ref_chains}, {subject_chains} " - ) - return ref_arr, subject_arr, ref_chains, subject_chains - - -def get_seq_aligned_structures( - ref: Path | _AtomArrayOrStack, - subject: Path | _AtomArrayOrStack, -) -> tuple[_AtomArrayOrStack, _AtomArrayOrStack]: - """Computes per-chain sequence alignments between reference and subject - structures, and creates a new set of structures where the residue numbers - in the subject structure are renumbered to match those in the reference - structure for the aligned sequence segments for each chain. - - This function processes each chain separately, aligns their sequences, - and then constructs the multi-chain structure using the chain-aligned - sequences. - - Parameters - ---------- - ref : Path | _AtomArrayOrStack - The file path or structure array of the reference structure. - subject : Path | _AtomArrayOrStack - The file path or structure array of the subject structure to align with the reference. - - Returns - ------- - tuple - A tuple containing: - - Reference structure with aligned sequence and residue numbering (_AtomArrayOrStack). - - Subject structure with aligned sequence and residue numbering (_AtomArrayOrStack). - - Raises - ------ - ValueError - If the reference and subject structures do not have the same number of chains or if the chains cannot be matched properly. - """ - ( - ref_arr, - subject_arr, - ref_chains, - subject_chains, - ) = _get_paired_structures_and_chains(ref, subject) - ref_arrays = [] - subject_arrays = [] - for ref_ch, subject_ch in zip(ref_chains, subject_chains): - ref_mask = ref_arr.chain_id == ref_ch - subject_mask = subject_arr.chain_id == subject_ch - ref_ch_arr = apply_mask(ref_arr, ref_mask) - subject_ch_arr = apply_mask(subject_arr, subject_mask) - ref_aligned, subject_aligned = _get_seq_aligned_structures( - ref_ch_arr, subject_ch_arr - ) - ref_arrays.append(ref_aligned) - subject_arrays.append(subject_aligned) - - # construct multi-chain objects again - ref_aligned = ref_arrays.pop(0) - subject_aligned = subject_arrays.pop(0) - for ref_arr, sub_arr in zip(ref_arrays, subject_arrays): - ref_aligned += ref_arr - subject_aligned += sub_arr - return ref_aligned, subject_aligned - - -def get_per_chain_seq_alignments( - ref: Path | _AtomArrayOrStack, - subject: Path | _AtomArrayOrStack, -) -> dict[str, dict[int, int]]: - """Computes per-chain sequence alignments between reference and subject - structures, and provides a mapping of residue numbers from the subject - to the reference for each chain. - - This function processes each chain separately, aligns their sequences, - and creates a mapping of residue numbering from the subject structure - to the reference structure based on sequence alignment. It is designed - to work with multi-chain structures, aligning each chain independently. - - Parameters - ---------- - ref : Path | _AtomArrayOrStack - The file path or structure array of the reference structure. - subject : Path | _AtomArrayOrStack - The file path or structure array of the subject structure to align with the reference. - - Returns - ------- - dict[str, dict[int, int]] - A dictionary where keys are chain identifiers from the subject structure and values are dictionaries mapping residue numbers in the subject structure to those in the reference structure for the aligned sequence segments. - - Raises - ------ - ValueError - If the reference and subject structures do not have the same number of chains or if the chains cannot be matched properly. - """ - ( - ref_arr, - subject_arr, - ref_chains, - subject_chains, - ) = _get_paired_structures_and_chains(ref, subject) - ch_res_maps: dict[str, dict[int, int]] = {} - for ref_ch, subject_ch in zip(ref_chains, subject_chains): - ref_mask = ref_arr.chain_id == ref_ch - subject_mask = subject_arr.chain_id == subject_ch - ref_ch_arr = apply_mask(ref_arr, ref_mask) - subject_ch_arr = apply_mask(subject_arr, subject_mask) - - ref_info = _get_structure_and_res_info(ref_ch_arr) - subj_info = _get_structure_and_res_info(subject_ch_arr) - existing2new, alns = _align_and_map_sequences(ref_info, subj_info) - ch_res_maps[subject_ch] = existing2new - return ch_res_maps - - -def invert_chain_seq_map( - seq_map: dict[str, dict[int, int]] | list[dict[str, dict[int, int]]], -) -> dict[str, dict[int, int]] | list[dict[str, dict[int, int]]]: - def _invert(seq_map: dict[str, dict[int, int]]) -> dict[str, dict[int, int]]: - rev_map: dict[str, dict[int, int]] = {ch: {} for ch in seq_map} - for ch, rmap in seq_map.items(): - rev_map[ch] = {v: k for k, v in rmap.items()} - return rev_map - - inverted: dict[str, dict[int, int]] | list[dict[str, dict[int, int]]] - if isinstance(seq_map, list): - inverted = [] - for sm in seq_map: - inverted.append(_invert(sm)) - else: - inverted = _invert(seq_map) - return inverted - - -def get_buried_sasa( - a: struc.AtomArray, - b: struc.AtomArray, - point_number: int = 200, - ignore_ions: bool = True, -) -> int: - """Calculate the rounded dSASA value for a pair of interacting substructures (chains). - - Parameters - ---------- - a : struc.AtomArray - The first substructure (chain). - b : struc.AtomArray - The second substructure (chain). - point_number : int, optional - The number of points per atom, by default 200. - This parameter affects the speed and the accuracy of the calculation. - - Returns - ------- - int - The rounded dSASA value. - - Examples - -------- - >>> atom1a = struc.atoms.Atom([0,0,0], chain_id="A") - >>> atom2a = struc.atoms.Atom([1,1,1], chain_id="A") - >>> atom1b = struc.atoms.Atom([2,2,2], chain_id="B") - >>> atom2b = struc.atoms.Atom([3,3,3], chain_id="B") - >>> a = struc.atoms.array([atom1a, atom2a]) - >>> b = struc.atoms.array([atom1b, atom2b]) - >>> get_buried_sasa(a, b, ignore_ions=False) - 0 - """ - dsasa: int = 0 - try: - sasa_ab = np.sum( - np.nan_to_num( - struc.sasa(a + b, point_number=point_number, ignore_ions=ignore_ions) - ) - ) - sasa_a = np.sum( - np.nan_to_num( - struc.sasa(a, point_number=point_number, ignore_ions=ignore_ions) - ) - ) - sasa_b = np.sum( - np.nan_to_num( - struc.sasa(b, point_number=point_number, ignore_ions=ignore_ions) - ) - ) - dsasa = sasa_a + sasa_b - sasa_ab - dsasa = int(np.round(dsasa)) - except (KeyError, ValueError) as e: - log.error(f"Failed to calculate buried sasa using ProtOr vdw radius: {e}") - sasa_ab = np.sum( - np.nan_to_num( - struc.sasa( - a + b, - point_number=point_number, - ignore_ions=ignore_ions, - vdw_radii="Single", - ) - ) - ) - sasa_a = np.sum( - np.nan_to_num( - struc.sasa( - a, - point_number=point_number, - ignore_ions=ignore_ions, - vdw_radii="Single", - ) - ) - ) - sasa_b = np.sum( - np.nan_to_num( - struc.sasa( - b, - point_number=point_number, - ignore_ions=ignore_ions, - vdw_radii="Single", - ) - ) - ) - dsasa = sasa_a + sasa_b - sasa_ab - dsasa = int(np.round(dsasa)) - except Exception as e: - log.error( - f"Failed to calculate buried sasa even with vdw_radii=Single, returning 0! {e}" - ) - return dsasa - - -def get_resolved_resi_from_atom_array(model: _AtomArrayOrStack) -> dict[str, list[int]]: - """Returns a list of resolved resi (only checking the CA atom) in the PDB file. - - Parameters - ---------- - model : _AtomArrayOrStack - AtomArray or Stack - - Returns - ------- - List[int] - A list of resolved resi in the PDB file. - """ - model_ch: set[str] = set(model.chain_id) - per_chain_resolved: dict[str, list[int]] = {} - for ch in model_ch: - per_chain_resolved[ch] = [ - int(res_id) - for res_id in model.res_id[ - (model.atom_name == "CA") & (model.chain_id == ch) - ].tolist() - ] - return per_chain_resolved - - -def get_resolved_resi(pdb_path: str) -> dict[str, list[int]]: - """Returns a list of resolved resi (only checking the CA atom) in the PDB file. - - Parameters - ---------- - pdb_path : str - The path to the PDB file. - - Returns - ------- - List[int] - A list of resolved resi in the PDB file. - """ - model: _AtomArrayOrStack = atom_array_from_pdb_file(Path(pdb_path)) - resolved_resi = get_resolved_resi_from_atom_array(model) - return resolved_resi - - -def write_pdb(arr: AtomArray, filepath: Path) -> None: - """Write AtomArray to a PDB file. - - Parameters - ---------- - arr : AtomArray - AtomArray to save to PDB file. - filepath : Path - Path to outut PDB file. - - Returns - ------- - None - - """ - if not filepath.parent.is_dir(): - filepath.parent.mkdir(exist_ok=True, parents=True) - - strucio.save_structure(filepath, arr) - - -def cif_to_pdb( - cif_path: str, pdb_path: str, chains: dict[str, str] | None = None -) -> None: - """Convert CIF file to PDB file - - Parameters - ---------- - cif_path : str - The path to the CIF file to be converted. - pdb_path : str - The path where the converted PDB file will be saved. - chains : Optional[dict], default is None - If provided, only the chains specified in the dictionary will be kept - and they will be renamed according to the dictionary. - Note: The new chain names must be single characters to be PDB compatible. - """ - # temp workaround for biotite API - from biotite.structure.io import pdbx - - f = biotite_pdbxfile() - pdbx_file = f.read(cif_path) - model = pdbx.get_structure( - pdbx_file, model=1, use_author_fields=False, extra_fields=["b_factor", "charge"] - ) - # print(f"DEBUG: {cif_path} has {sorted(np.unique(model.chain_id))} chains") - if chains is not None: - mask = np.isin(model.chain_id, list(chains.keys())) - if np.sum(mask) == 0: - print(f"WARNING: chains {list(chains.keys())} not found in {cif_path}") - return - model = model[mask] - model_orig = model.copy() - for old_chain_id, new_chain_id in chains.items(): - mask = model_orig.chain_id == old_chain_id - model.chain_id[mask] = new_chain_id - write_pdb(model, Path(pdb_path)) diff --git a/src/plinder/core/utils/config.py b/src/plinder/core/utils/config.py index 5006dc800..9afc36f13 100644 --- a/src/plinder/core/utils/config.py +++ b/src/plinder/core/utils/config.py @@ -15,6 +15,9 @@ LOG = setup_logger(__name__) +# Default public release: a YYYY-MM PDB snapshot stamp on the Cameo file server. +DEFAULT_RELEASE = "2026-09" + def _validate_cfg(*, cfg: DictConfig, schema: dict[str, Any]) -> DictConfig: """ @@ -35,10 +38,14 @@ def _validate_cfg(*, cfg: DictConfig, schema: dict[str, Any]) -> DictConfig: the validated config with post-init validation logic """ keys = set(cfg.keys()).union(set(schema.keys())) - cfg = OmegaConf.to_container(cfg) - cfg.get("data", {}).pop("plinder_dir", None) - cfg.get("data", {}).pop("plinder_remote", None) - return DictConfig({str(k): schema[str(k)](**cfg.get(k, {})) for k in keys}) + container = OmegaConf.to_container(cfg) + if not isinstance(container, dict): + raise TypeError("configuration root must be a mapping") + data = container.get("data") + if isinstance(data, dict): + data.pop("plinder_dir", None) + data.pop("plinder_remote", None) + return DictConfig({str(k): schema[str(k)](**container.get(k, {})) for k in keys}) def _clean_sort_config(*, cfg: Any) -> Any: @@ -148,7 +155,7 @@ def __call__( args.append(DictConfig(OmegaConf.load(StringIO(config_contents)))) try: # catchall for non-standard execution models - # e.g. in metaflow or jupyter + # e.g. in job runners or Jupyter cli = OmegaConf.from_cli(config_args) # omegaconf casts single int-like two_char_codes to int if cli.get("scatter", {}).get("two_char_codes") is not None: @@ -205,24 +212,26 @@ class DataConfig: Attributes ---------- plinder_release : str - the plinder dataset version - plinder_iteration : str - the plinder dataset iteration + the ingest month for the PLINDER release, formatted as ``YYYY-MM`` + plinder_release_number : str + the numbered release for that ingest month plinder_mount : str, default="~/.local/share/plinder" the resting place for the plinder dataset plinder_bucket : str, default="plinder" - the plinder bucket + the local cache subdirectory name plinder_dir : str set automatically plinder_remote : str - set automatically + set automatically; the release root under ``PLINDER_MIRROR_URL`` + (default ``https://cameo3d.org/plinder``), in ``PLINDER-YYYY-MM`` + directories """ plinder_release: str = field( - default_factory=partial(_getenv_default, "PLINDER_RELEASE", "2024-06") + default_factory=partial(_getenv_default, "PLINDER_RELEASE", DEFAULT_RELEASE) ) - plinder_iteration: str = field( - default_factory=partial(_getenv_default, "PLINDER_ITERATION", "v2") + plinder_release_number: str = field( + default_factory=partial(_getenv_default, "PLINDER_RELEASE_NUMBER", "") ) plinder_mount: str = field( default_factory=partial( @@ -235,36 +244,22 @@ class DataConfig: plinder_dir: str = field(init=False) plinder_remote: str = field(init=False) - ingest: str = "ingest" - validation: str = "validation" - dbs: str = "dbs" - clusters: str = "clusters" - entries: str = "entries" - fingerprints: str = "fingerprints" - fingerprint_file: str = "ligands_per_system.parquet" - index: str = "index" - ligand_scores: str = "ligand_scores" - ligands: str = "ligands" - links: str = "links" - linked_structures: str = "linked_structures" - mmp: str = "mmp" scores: str = "scores" - splits: str = "splits" - split_file: str = "split.parquet" - systems: str = "systems" - index_file: str = "annotation_table.parquet" + source_mmcifs: str = "source_mmcifs" force_update: bool = False def __post_init__(self) -> None: - suffix = self.plinder_release - if self.plinder_iteration: - suffix = f"{self.plinder_release}/{self.plinder_iteration}" + suffix = self.plinder_release.strip("/") + release_number = str(self.plinder_release_number).strip("/") + if suffix and release_number: + suffix = f"{suffix}/{release_number}" if self.plinder_mount in ["/plinder", "/", ""]: - self.plinder_dir = f"{self.plinder_mount}/{suffix}" + root = Path(self.plinder_mount or "/") else: - self.plinder_dir = f"{self.plinder_mount}/{self.plinder_bucket}/{suffix}" - base = getenv("PLINDER_MIRROR_URL", "https://plinderdata.org").rstrip("/") - self.plinder_remote = f"{base}/{suffix}" + root = Path(self.plinder_mount) / self.plinder_bucket + self.plinder_dir = (root / suffix).as_posix() if suffix else root.as_posix() + base = getenv("PLINDER_MIRROR_URL", "https://cameo3d.org/plinder").rstrip("/") + self.plinder_remote = f"{base}/PLINDER-{suffix}" if suffix else base @dataclass diff --git a/src/plinder/core/utils/cpl.py b/src/plinder/core/utils/cpl.py index 68f539247..1b29a507a 100644 --- a/src/plinder/core/utils/cpl.py +++ b/src/plinder/core/utils/cpl.py @@ -1,6 +1,7 @@ -"""Public dataset access with cloudpathlib and a local immutable-release cache.""" +"""Public dataset access with cloudpathlib and a local release cache.""" import os +import re from concurrent.futures import ThreadPoolExecutor from pathlib import Path from typing import Callable, Iterable, TypeVar @@ -9,11 +10,29 @@ from tqdm import tqdm from plinder.core.utils.config import get_config -from plinder.core.utils.r2 import ReleaseClient, checked_key, manifest +from plinder.core.utils.http import ReleaseClient, checked_key T = TypeVar("T") +def is_offline() -> bool: + """Return whether remote access is disabled. + + ``PLINDER_OFFLINE`` remains the canonical setting. The + ``PLINDER_OFFLINE_MODE`` alias is accepted for compatibility with cluster + launch environments that use the longer name. + """ + values = ( + os.getenv("PLINDER_OFFLINE"), + os.getenv("PLINDER_OFFLINE_MODE"), + ) + return any( + value is not None + and value.strip().lower() not in {"", "0", "false", "no", "off"} + for value in values + ) + + def thread_pool(func: Callable[[T], None], items: Iterable[T]) -> None: with ThreadPoolExecutor(max_workers=8) as pool: list(pool.map(func, items)) @@ -21,12 +40,12 @@ def thread_pool(func: Callable[[T], None], items: Iterable[T]) -> None: def _get_client() -> ReleaseClient: cfg = get_config().data - if (cfg.plinder_bucket, cfg.plinder_release, cfg.plinder_iteration) != ( - "plinder", - "2024-06", - "v2", + if cfg.plinder_release_number or not re.fullmatch( + r"\d{4}-(0[1-9]|1[0-2])", cfg.plinder_release ): - raise ValueError("R2 downloads support only plinder/2024-06/v2") + raise ValueError( + "HTTP downloads support only YYYY-MM releases without a release number" + ) remote = str(cfg.plinder_remote).rstrip("/") url = urlsplit(remote) if ( @@ -37,9 +56,7 @@ def _get_client() -> ReleaseClient: or url.username or url.password ): - raise ValueError("PLINDER_MIRROR_URL must be an HTTP(S) bucket URL") - if cfg.force_update: - manifest.cache_clear() + raise ValueError("PLINDER_MIRROR_URL must be an HTTP(S) file-server URL") return ReleaseClient(remote) @@ -49,14 +66,18 @@ def _download(client: ReleaseClient, paths: list[Path], force_progress: bool) -> def fetch(path: Path) -> None: key = checked_key(path.resolve().relative_to(root).as_posix()) - if key not in client.records: - raise FileNotFoundError(f"File absent from release manifest: {key}") + remote = client.path(key) + if not remote.exists(): + raise FileNotFoundError(f"File absent from release: {key}") + metadata = client.metadata(remote) if ( cfg.force_update or not path.is_file() - or path.stat().st_size != client.records[key]["size"] + or path.stat().st_size != metadata.size + or metadata.modified is None + or path.stat().st_mtime != metadata.modified ): - client.path(key).download_to(path) + remote.download_to(path) if path.suffix == ".zip": path.with_name(path.stem + "_done").unlink(missing_ok=True) @@ -71,37 +92,74 @@ def fetch(path: Path) -> None: def download_paths(*, paths: list[Path], force_progress: bool = False) -> None: - if paths and not os.getenv("PLINDER_OFFLINE"): + """ + Download pre-determined paths from the release mirror concurrently. This + is useful when we want to process a pre-determined subset of the data + rather than all of the contents of the dataset. + + Parameters + ---------- + paths : list[Path] + the local paths to download, resolved against the release cache root + force_progress : bool, default=False + if True, always display a progress bar + """ + if paths and not is_offline(): _download(_get_client(), paths, force_progress) +def _prune_unpublished(directory: Path, published: set[str]) -> None: + """Remove cached Parquet files that the release no longer lists. + + Directory artifacts are read as whole Parquet datasets, so a file dropped + from an updated release would otherwise be read alongside its replacement. + """ + root = Path(get_config().data.plinder_dir) + for path in directory.rglob("*.parquet"): + if path.is_symlink() or not path.is_file(): + continue + if path.relative_to(root).as_posix() not in published: + path.unlink() + + def get_plinder_path( *, rel: str = "", download: bool = True, force_progress: bool = False ) -> Path: + """ + Get the local cache path for a file or directory in the plinder release, + downloading it first if requested. This provides a convenient way to + manage local file caching since it is automatically synced from the + release mirror on access in case remote files change. + + Parameters + ---------- + rel : str + Relative path to the file or directory. + download : bool, default=True + if True, download the files + force_progress : bool, default=False + if True, force progress bar even if < 10 files + + Returns + ------- + Path + The local cache path. + """ root = Path(get_config().data.plinder_dir) local = root / checked_key(rel) - if os.getenv("PLINDER_OFFLINE") or not download: + if is_offline() or not download: return local + local.resolve().relative_to(root.resolve()) client = _get_client() remote = client.path(rel) if not remote.exists(): - raise FileNotFoundError(f"Path absent from release manifest: {rel}") + raise FileNotFoundError(f"Path absent from release: {rel}") files = ( [remote] if remote.is_file() else [p for p in remote.rglob("*") if p.is_file()] ) - _download(client, [root / client.key(p) for p in files], force_progress) + keys = {client.key(p) for p in files} + _download(client, [root / key for key in sorted(keys)], force_progress) + if not remote.is_file(): + local.mkdir(parents=True, exist_ok=True) + _prune_unpublished(local, keys) return local - - -def list_zip_paths(rel: str) -> list[Path]: - root = Path(get_config().data.plinder_dir) - rel = checked_key(rel) - if os.getenv("PLINDER_OFFLINE"): - return sorted((root / rel).glob("*.zip")) - client = _get_client() - return [root / client.key(p) for p in client.path(rel).glob("*.zip")] - - -def get_plinder_paths(*, paths: list[Path]) -> list[Path]: - download_paths(paths=paths) - return paths diff --git a/src/plinder/core/utils/files.py b/src/plinder/core/utils/files.py new file mode 100644 index 000000000..81ad574cb --- /dev/null +++ b/src/plinder/core/utils/files.py @@ -0,0 +1,54 @@ +"""Small file helpers shared by release builders and readers.""" + +from __future__ import annotations + +import hashlib +import json +import os +import shutil +from errno import EACCES, EPERM, EXDEV +from pathlib import Path +from typing import Any +from uuid import uuid4 + + +def link_or_copy_file(source: Path, destination: Path) -> None: + """Reuse immutable files on one filesystem, copying across filesystems.""" + if source.is_symlink(): + destination.symlink_to(source.readlink()) + return + try: + os.link(source, destination) + except OSError as exc: + if exc.errno not in {EACCES, EPERM, EXDEV}: + raise + shutil.copy2(source, destination) + + +def file_sha256(path: Path) -> str: + """Hash a file without loading it into memory.""" + digest = hashlib.sha256() + with path.open("rb") as handle: + while chunk := handle.read(1024 * 1024): + digest.update(chunk) + return digest.hexdigest() + + +def read_json_cache(path: Path) -> dict[str, Any] | None: + """Read an optional cache marker; missing or malformed markers are cache misses.""" + try: + payload = json.loads(path.read_text()) + except (OSError, ValueError, TypeError): + return None + return payload if isinstance(payload, dict) else None + + +def write_json_atomic(path: Path, payload: dict[str, Any]) -> None: + """Replace a JSON file only after writing its complete contents.""" + path.parent.mkdir(parents=True, exist_ok=True) + temporary = path.with_name(f".{path.name}.{uuid4().hex}.tmp") + try: + temporary.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") + temporary.replace(path) + finally: + temporary.unlink(missing_ok=True) diff --git a/src/plinder/core/utils/gcs.py b/src/plinder/core/utils/gcs.py deleted file mode 100644 index 4de4a27f1..000000000 --- a/src/plinder/core/utils/gcs.py +++ /dev/null @@ -1,168 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from concurrent.futures import ThreadPoolExecutor -from functools import wraps -from pathlib import Path -from time import sleep -from typing import Any, Callable, Optional, TypeVar - -from google.cloud.storage.bucket import Bucket -from google.cloud.storage.client import Client -from omegaconf import DictConfig -from tqdm import tqdm - -from plinder.core.utils.dec import timeit -from plinder.core.utils.log import setup_logger - -BUCKET = "plinder" -BUCKETS: dict[str, Bucket] = {} -LOG = setup_logger(__name__) -T = TypeVar("T") - - -def retry(f: Optional[Callable[..., T]] = None, retries: int = 5) -> Callable[..., T]: - def decorator(func: Callable[..., T]) -> Callable[..., T]: - @wraps(func) - def inner(**kwargs: Any) -> T: - bucket = kwargs.get("bucket", None) - if bucket is None: - cfg = kwargs.get("cfg", None) - if cfg is None: - name = kwargs.get("bucket_name") - if name is not None: - client = Client() - bucket = client.bucket(name) - BUCKETS[name] = bucket - else: - client = Client.create_anonymous_client() - bucket = client.bucket(BUCKET) - BUCKETS[BUCKET] = bucket - else: - if cfg.data.plinder_bucket in BUCKETS: - bucket = BUCKETS[cfg.data.plinder_bucket] - else: - if cfg.data.plinder_bucket == BUCKET: - client = Client.create_anonymous_client() - else: - client = Client() - bucket = client.bucket(cfg.data.plinder_bucket) - BUCKETS[cfg.data.plinder_bucket] = bucket - exc = None - for i in range(1, retries + 1): - try: - return func(bucket=bucket, **kwargs) - except Exception as e: - LOG.error(f"retry: {e}") - exc = e - sleep(2**i) - raise Exception(f"Timeout error {exc}") - - return inner - - return decorator(f) if f else decorator # type: ignore - - -@retry -def download_as_str( - *, - gcs_path: str, - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, - bucket: Optional["Bucket"] = None, -) -> str: - assert bucket is not None - blob = bucket.blob("/".join(Path(gcs_path).parts[2:])) - return str(blob.download_as_bytes().decode("utf8")) - - -@retry -def download_to_file( - *, - gcs_path: str, - local_path: str, - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, - bucket: Optional["Bucket"] = None, -) -> None: - assert bucket is not None - blob = bucket.blob("/".join(Path(gcs_path).parts[2:])) - blob.download_to_filename(local_path) - - -@retry -def list_dir( - *, - gcs_path: str, - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, - bucket: Optional["Bucket"] = None, -) -> list[str]: - assert bucket is not None - prefix = "/".join(Path(gcs_path.rstrip("/")).parts[2:]) - return [ - f"gs://{bucket.name}/{blob.name}" - for blob in bucket.list_blobs(prefix=f"{prefix}/") - ] - - -@retry -def upload_from_file( - *, - local_path: str, - gcs_path: str, - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, - bucket: Optional["Bucket"] = None, -) -> None: - assert bucket is not None - blob = bucket.blob("/".join(Path(gcs_path).parts[2:])) - with open(local_path, "rb") as f: - blob.upload_from_file(f) - - -@timeit -def download_many( - *, - gcs_paths: list[str], - local_paths: list[str], - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, -) -> None: - if not len(gcs_paths): - LOG.info("No files to download") - return - if not len(gcs_paths) == len(local_paths): - raise ValueError("gcs_paths and local_paths must have the same length") - - def ordered(gcs_path: str, local_path: str) -> None: - download_to_file( - gcs_path=gcs_path, local_path=local_path, cfg=cfg, bucket_name=bucket_name - ) - - with ThreadPoolExecutor() as executor: - res = executor.map(ordered, gcs_paths, local_paths) - if len(gcs_paths) > 20: - list(tqdm(res, total=len(gcs_paths))) - else: - LOG.info(f"downloading {len(gcs_paths)} files") - - -def download_if_not_exists( - *, - local_paths: list[Path], - remote_root: Path, - cfg: Optional[DictConfig] = None, - bucket_name: Optional[str] = None, -) -> None: - gcs_paths = [] - need_download = [] - for local_path in local_paths: - if not local_path.is_file(): - need_download.append(local_path.as_posix()) - gcs_paths.append((remote_root / local_path.name).as_posix()) - if len(need_download): - download_many( - gcs_paths=gcs_paths, - local_paths=need_download, - cfg=cfg, - ) diff --git a/src/plinder/core/utils/http.py b/src/plinder/core/utils/http.py new file mode 100644 index 000000000..4d3fa90a4 --- /dev/null +++ b/src/plinder/core/utils/http.py @@ -0,0 +1,232 @@ +"""Directory listing and atomic downloads from the public PLINDER file server.""" + +import os +import shutil +from dataclasses import dataclass +from email.utils import parsedate_to_datetime +from html.parser import HTMLParser +from http.client import HTTPException +from os import PathLike +from pathlib import Path +from tempfile import TemporaryDirectory +from time import sleep +from typing import Callable, Iterator, TypeVar, cast +from urllib.error import HTTPError +from urllib.parse import quote, unquote, urlsplit +from urllib.request import BaseHandler, Request + +from cloudpathlib import CloudPath as BaseCloudPath +from cloudpathlib import HttpPath, HttpsClient, HttpsPath + +CloudPathT = TypeVar("CloudPathT", bound=BaseCloudPath) +T = TypeVar("T") + + +def checked_key(key: str) -> str: + if key and ("\\" in key or any(p in {"", ".", ".."} for p in key.split("/"))): + raise ValueError(f"Invalid dataset path: {key!r}") + return key + + +class _TimeoutHandler(BaseHandler): + def http_request(self, request: Request) -> Request: + # Bound connection/read inactivity without limiting total transfer time. + request.timeout = 60 + return request + + https_request = http_request + + +def _retry(operation: Callable[[], T]) -> T: + for attempt in range(3): + try: + return operation() + except (OSError, HTTPException) as exc: + if isinstance(exc, HTTPError) and exc.code not in { + 408, + 429, + 500, + 502, + 503, + 504, + }: + raise + if attempt == 2: + raise + sleep(2**attempt) + raise AssertionError("unreachable") + + +class _DirectoryIndex(HTMLParser): + def __init__(self) -> None: + super().__init__() + self.links: list[str] = [] + self.title = "" + self.in_title = False + + def handle_starttag(self, tag: str, attrs: list[tuple[str, str | None]]) -> None: + if tag == "title": + self.in_title = True + if tag == "a": + self.links.extend( + value for name, value in attrs if name == "href" and value + ) + + def handle_endtag(self, tag: str) -> None: + if tag == "title": + self.in_title = False + + def handle_data(self, data: str) -> None: + if self.in_title: + self.title += data + + +@dataclass(frozen=True) +class FileMetadata: + size: int + modified: float | None + is_dir: bool + + +class ReleaseClient(HttpsClient): + """Read a fresh directory index and HTTP metadata for each cache access.""" + + def __init__(self, remote: str): + super().__init__(auth=_TimeoutHandler()) + self.remote = remote.rstrip("/") + # These caches live only for one get_plinder_path/download_paths call. + self._metadata: dict[str, FileMetadata] = {} + self._listed: dict[str, bool] = {} + self.dir_matcher = self._is_directory + + def CloudPath(self, path: str | CloudPathT, *parts: str) -> CloudPathT: + cls = HttpsPath if self.remote.startswith("https:") else HttpPath + return cast(CloudPathT, cls(str(path), *parts, client=self)) + + def path(self, key: str = "") -> HttpPath: + return cast( + HttpPath, + self.CloudPath( + self.remote + ("/" + quote(checked_key(key), safe="/") if key else "") + ), + ) + + def key(self, path: str | BaseCloudPath) -> str: + url = str(path).removesuffix("/") + if url == self.remote: + return "" + if not url.startswith(self.remote + "/"): + raise ValueError("Path is outside the release") + return checked_key(unquote(url[len(self.remote) + 1 :])) + + def metadata(self, path: HttpPath) -> FileMetadata: + key = self.key(path) + if key not in self._metadata: + + def read() -> FileMetadata: + request = Request( + str(path), method="HEAD", headers={"Cache-Control": "no-cache"} + ) + with self.opener.open(request) as response: + if self.key(response.geturl()) != key: + raise ValueError( + "File server redirected outside the requested path" + ) + is_dir = response.geturl().endswith("/") + size = response.headers.get("Content-Length") + if not is_dir and size is None: + raise ValueError("File server must supply Content-Length") + modified = response.headers.get("Last-Modified") + return FileMetadata( + int(size or 0), + parsedate_to_datetime(modified).timestamp() + if modified + else None, + is_dir, + ) + + self._metadata[key] = _retry(read) + return self._metadata[key] + + def _is_directory(self, url: str) -> bool: + key = self.key(url) + if key in self._listed: + return self._listed[key] + return self.metadata(self.path(key)).is_dir + + def _exists(self, path: HttpPath) -> bool: + if self.key(path) in self._listed: + return True + try: + self.metadata(path) + except HTTPError as exc: + if exc.code == 404: + return False + raise + return True + + def _list_dir( + self, path: HttpPath, recursive: bool + ) -> Iterator[tuple[HttpPath, bool]]: + key = self.key(path) + url = str(self.path(key)) + "/" + + def read() -> str: + request = Request(url, headers={"Cache-Control": "no-cache"}) + with self.opener.open(request) as response: + if self.key(response.geturl()) != key: + raise ValueError( + "File server redirected outside the requested directory" + ) + return cast(bytes, response.read()).decode("utf-8") + + index = _DirectoryIndex() + index.feed(_retry(read)) + if not index.title.startswith(("Index of ", "Directory listing for ")): + raise ValueError("Expected an HTTP directory index") + children: dict[str, bool] = {} + for href in index.links: + link = urlsplit(href) + if link.scheme or link.netloc or link.query or link.fragment: + continue + name = unquote(link.path.removesuffix("/")) + # Only immediate relative children: ignore parent/sort/navigation links. + if not name or name in {".", ".."} or "/" in name or "\\" in name: + continue + child = checked_key(f"{key}/{name}" if key else name) + children[child] = link.path.endswith("/") + self._listed.update(children) + for child, is_dir in sorted(children.items()): + child_path = self.path(child) + yield child_path, is_dir + if recursive and is_dir: + yield from self._list_dir(child_path, recursive=True) + + def _download_file(self, path: HttpPath, local_path: str | PathLike[str]) -> Path: + destination = Path(local_path) + destination.parent.mkdir(parents=True, exist_ok=True) + with TemporaryDirectory(dir=destination.parent) as tmp: + temporary = Path(tmp) / "download" + + def download() -> None: + request = Request(str(path), headers={"Cache-Control": "no-cache"}) + with self.opener.open(request) as response: + if self.key(response.geturl()) != self.key(path): + raise ValueError( + "File server redirected outside the requested path" + ) + size = response.headers.get("Content-Length") + if size is None: + raise ValueError("File server must supply Content-Length") + with temporary.open("wb") as stream: + shutil.copyfileobj(response, stream) + if temporary.stat().st_size != int(size): + raise OSError("Incomplete dataset download") + modified = response.headers.get("Last-Modified") + if modified: + timestamp = parsedate_to_datetime(modified).timestamp() + os.utime(temporary, (timestamp, timestamp)) + + _retry(download) + temporary.replace(destination) + return destination diff --git a/src/plinder/core/utils/io.py b/src/plinder/core/utils/io.py index 1c591757b..2c7c8b88e 100644 --- a/src/plinder/core/utils/io.py +++ b/src/plinder/core/utils/io.py @@ -7,19 +7,348 @@ the network. """ +import gzip +import re +from collections.abc import Iterable +from concurrent.futures import ThreadPoolExecutor from functools import wraps from pathlib import Path +from tempfile import NamedTemporaryFile from time import sleep from typing import Any, Callable, Optional, TypeVar +import pandas as pd import requests -from biotite.database.rcsb import fetch -from biotite.structure.io.pdbx import CIFFile, get_structure, set_structure +from biotite.file import DeserializationError, InvalidFileError +from biotite.structure.io.pdbx import CIFFile +from plinder.core.release import PlinderRelease +from plinder.core.utils.config import get_config +from plinder.core.utils.cpl import is_offline from plinder.core.utils.log import setup_logger LOG = setup_logger(__name__) T = TypeVar("T") +WWPDB_VERSIONED_MMCIF_URL = ( + "https://files-versioned.wwpdb.org/pdb_versioned/data/entries" +) +PDBRevision = tuple[int, int] +SOURCE_MMCIF_DOWNLOAD_ATTEMPTS = 3 +TRANSIENT_HTTP_STATUSES = frozenset({429, *range(500, 600)}) + + +def _normalize_pdb_id(pdb_or_system_id: str) -> str: + """Return a safe lowercase PDB identifier from a PDB or system ID.""" + pdb_id = str(pdb_or_system_id).split("__", maxsplit=1)[0].strip().lower() + if not re.fullmatch(r"(?:[0-9][a-z0-9]{3}|pdb_[a-z0-9]{8})", pdb_id): + raise ValueError(f"invalid PDB ID: {pdb_or_system_id!r}") + # The extended representation of a legacy four-character accession is + # equivalent to its short form. Canonicalizing it avoids duplicate cache + # entries and manifest lookups. + if pdb_id.startswith("pdb_0000"): + return pdb_id[-4:] + return pdb_id + + +def _entry_source_manifest_path(manifest_path: Path | str | None) -> Path: + if manifest_path is not None: + return Path(manifest_path) + return PlinderRelease().fetch("entry_sources") + + +def _get_pdb_revisions( + pdb_ids: Iterable[str], + *, + manifest_path: Path | str | None = None, +) -> dict[str, PDBRevision]: + """Read exact source revisions for a subset from the release manifest.""" + normalized = list(dict.fromkeys(_normalize_pdb_id(value) for value in pdb_ids)) + if not normalized: + return {} + path = _entry_source_manifest_path(manifest_path) + if not path.is_file(): + raise FileNotFoundError( + f"source mmCIF revision manifest is not available at {path}; " + "download the release index before entering offline mode" + ) + columns = [ + "entry_pdb_id", + "source_mmcif_major_revision", + "source_mmcif_minor_revision", + ] + predicate: Any = ( + [("entry_pdb_id", "==", normalized[0])] + if len(normalized) == 1 + else [("entry_pdb_id", "in", normalized)] + ) + rows = pd.read_parquet(path, columns=columns, filters=predicate) + if rows["entry_pdb_id"].duplicated().any(): + duplicates = sorted( + rows.loc[rows["entry_pdb_id"].duplicated(), "entry_pdb_id"].unique() + ) + raise ValueError(f"duplicate source revisions in {path}: {duplicates}") + revisions = { + str(row.entry_pdb_id): ( + int(row.source_mmcif_major_revision), + int(row.source_mmcif_minor_revision), + ) + for row in rows.itertuples(index=False) + } + missing = sorted(set(normalized).difference(revisions)) + if missing: + raise KeyError(f"source mmCIF revisions missing from {path}: {missing}") + return revisions + + +def get_pdb_revision( + pdb_or_system_id: str, + *, + manifest_path: Path | str | None = None, +) -> PDBRevision: + """Return the exact source mmCIF revision pinned by this release.""" + pdb_id = _normalize_pdb_id(pdb_or_system_id) + return _get_pdb_revisions([pdb_id], manifest_path=manifest_path)[pdb_id] + + +def _extended_pdb_id(pdb_id: str) -> str: + """Return the wwPDB extended accession used by the versioned archive.""" + return pdb_id if pdb_id.startswith("pdb_") else f"pdb_0000{pdb_id}" + + +def pdb_mmcif_cache_path( + pdb_or_system_id: str, + *, + cache_dir: Path | str | None = None, + revision: PDBRevision | None = None, + manifest_path: Path | str | None = None, +) -> Path: + """Return the deterministic local path for a version-pinned PDB mmCIF.""" + pdb_id = _normalize_pdb_id(pdb_or_system_id) + if revision is None: + revision = get_pdb_revision(pdb_id, manifest_path=manifest_path) + if cache_dir is None: + cfg = get_config() + cache_dir = Path(cfg.data.plinder_dir) / cfg.data.source_mmcifs + major, minor = revision + return Path(cache_dir) / pdb_id[-3:-1] / f"{pdb_id}_v{major}-{minor}.cif.gz" + + +def _mmcif_revision(path: Path) -> PDBRevision: + """Read the latest structure-model revision from a compressed mmCIF.""" + try: + with gzip.open(path, "rt", encoding="utf-8") as handle: + cif_file = CIFFile.read(handle) + except ( + OSError, + EOFError, + UnicodeDecodeError, + DeserializationError, + InvalidFileError, + ) as exc: + raise ValueError(f"invalid gzip-compressed mmCIF: {path}") from exc + if not cif_file: + raise ValueError(f"downloaded mmCIF contains no data block: {path}") + block = next(iter(cif_file.values())) + category_name = "pdbx_audit_revision_history" + if category_name not in block: + raise ValueError(f"mmCIF has no {category_name} category: {path}") + category = block[category_name] + if not {"major_revision", "minor_revision"}.issubset(category): + raise ValueError(f"mmCIF has no revision columns: {path}") + major = category["major_revision"].as_array() + minor = category["minor_revision"].as_array() + indices: Iterable[int] = range(len(major)) + if "data_content_type" in category: + content_type = category["data_content_type"].as_array() + indices = [ + index + for index, value in enumerate(content_type) + if str(value).lower() == "structure model" + ] + revisions = [(int(major[index]), int(minor[index])) for index in indices] + if not revisions: + raise ValueError(f"mmCIF contains no structure-model revision: {path}") + return max(revisions) + + +def _validate_gzipped_mmcif( + path: Path, + *, + expected_revision: PDBRevision | None = None, +) -> None: + """Reject corrupt/non-mmCIF data and revision mismatches.""" + try: + with gzip.open(path, "rb") as handle: + prefix = handle.read(4096).lstrip() + except (OSError, EOFError) as exc: + raise ValueError(f"invalid gzip-compressed mmCIF: {path}") from exc + if not prefix.startswith(b"data_"): + raise ValueError(f"downloaded file is not an mmCIF: {path}") + if expected_revision is not None: + actual_revision = _mmcif_revision(path) + if actual_revision != expected_revision: + raise ValueError( + f"source mmCIF revision mismatch for {path}: expected " + f"{expected_revision[0]}.{expected_revision[1]}, found " + f"{actual_revision[0]}.{actual_revision[1]}" + ) + + +def _download_versioned_mmcif( + *, + url: str, + destination: Path, + pdb_id: str, + revision: PDBRevision, +) -> None: + """Download one mmCIF atomically, retrying only transient failures.""" + major, minor = revision + transient_errors = ( + requests.exceptions.Timeout, + requests.exceptions.ConnectionError, + requests.exceptions.ChunkedEncodingError, + requests.exceptions.ContentDecodingError, + ) + for attempt in range(1, SOURCE_MMCIF_DOWNLOAD_ATTEMPTS + 1): + temporary: Path | None = None + retry_reason: str | None = None + try: + response = requests.get(url, stream=True, timeout=(10, 120)) + if response.status_code == 404: + raise FileNotFoundError( + f"wwPDB versioned archive has no source mmCIF for {pdb_id} " + f"revision {major}.{minor}: {url}" + ) + if response.status_code in TRANSIENT_HTTP_STATUSES: + if attempt == SOURCE_MMCIF_DOWNLOAD_ATTEMPTS: + response.raise_for_status() + raise RuntimeError( + f"HTTP {response.status_code} while downloading {url}" + ) + retry_reason = f"HTTP {response.status_code}" + else: + response.raise_for_status() + with NamedTemporaryFile( + dir=destination.parent, + prefix=f".{destination.name}.", + suffix=".tmp", + delete=False, + ) as handle: + temporary = Path(handle.name) + for chunk in response.iter_content(chunk_size=1024 * 1024): + if chunk: + handle.write(chunk) + _validate_gzipped_mmcif( + temporary, + expected_revision=revision, + ) + temporary.replace(destination) + return + except transient_errors as exc: + if attempt == SOURCE_MMCIF_DOWNLOAD_ATTEMPTS: + raise + retry_reason = repr(exc) + finally: + if temporary is not None and temporary.exists(): + temporary.unlink() + + wait_seconds = 2 ** (attempt - 1) + LOG.warning( + f"transient source mmCIF download failure for {pdb_id} " + f"({retry_reason}); retrying in {wait_seconds}s " + f"[{attempt}/{SOURCE_MMCIF_DOWNLOAD_ATTEMPTS}]" + ) + sleep(wait_seconds) + + raise RuntimeError(f"failed to download source mmCIF from {url}") + + +def get_pdb_mmcif( + pdb_or_system_id: str, + *, + cache_dir: Path | str | None = None, + force_update: bool = False, + revision: PDBRevision | None = None, + manifest_path: Path | str | None = None, + base_url: str = WWPDB_VERSIONED_MMCIF_URL, +) -> Path: + """Return the release-pinned source mmCIF, downloading it when allowed. + + Online calls populate the release-local cache atomically. In offline mode + the function performs no network or filesystem writes: a valid cached file + is returned and a missing or corrupt file raises ``FileNotFoundError``. + """ + pdb_id = _normalize_pdb_id(pdb_or_system_id) + if revision is None: + revision = get_pdb_revision(pdb_id, manifest_path=manifest_path) + destination = pdb_mmcif_cache_path( + pdb_id, + cache_dir=cache_dir, + revision=revision, + ) + cached = False + if destination.is_file(): + try: + _validate_gzipped_mmcif( + destination, + expected_revision=revision, + ) + cached = True + except ValueError: + cached = False + if cached and (not force_update or is_offline()): + return destination + if is_offline(): + raise FileNotFoundError( + f"No valid cached source mmCIF for {pdb_id} at {destination}. " + "Disable PLINDER_OFFLINE/PLINDER_OFFLINE_MODE and call " + "get_pdb_mmcif() or download_pdb_mmcifs() on an online node first." + ) + + destination.parent.mkdir(parents=True, exist_ok=True) + major, minor = revision + extended_id = _extended_pdb_id(pdb_id) + filename = f"{extended_id}_xyz_v{major}-{minor}.cif.gz" + url = f"{base_url.rstrip('/')}/{pdb_id[-3:-1]}/{extended_id}/{filename}" + _download_versioned_mmcif( + url=url, + destination=destination, + pdb_id=pdb_id, + revision=revision, + ) + LOG.info( + f"cached wwPDB source mmCIF {pdb_id} revision {major}.{minor} at {destination}" + ) + return destination + + +def download_pdb_mmcifs( + pdb_or_system_ids: Iterable[str], + *, + cache_dir: Path | str | None = None, + force_update: bool = False, + max_workers: int = 8, + manifest_path: Path | str | None = None, +) -> dict[str, Path]: + """Prefetch a release-pinned subset of PDB mmCIFs for offline use.""" + if max_workers < 1: + raise ValueError("max_workers must be at least 1") + pdb_ids = list( + dict.fromkeys(_normalize_pdb_id(value) for value in pdb_or_system_ids) + ) + revisions = _get_pdb_revisions(pdb_ids, manifest_path=manifest_path) + + def download(pdb_id: str) -> Path: + return get_pdb_mmcif( + pdb_id, + cache_dir=cache_dir, + force_update=force_update, + revision=revisions[pdb_id], + ) + + with ThreadPoolExecutor(max_workers=min(max_workers, len(pdb_ids) or 1)) as pool: + downloaded = pool.map(download, pdb_ids) + return dict(zip(pdb_ids, downloaded)) def retry(func: Callable[..., T]) -> Callable[..., T]: @@ -60,22 +389,3 @@ def download_alphafold_cif_file( with open(cif_file_path, "w") as f: f.write(resp.text) return cif_file_path - - -@retry -def download_pdb_chain_cif_file(pdb_id: str, chain_id: str, filename: Path) -> Path: - structure = get_structure( - CIFFile.read( - fetch( - pdb_ids=pdb_id, - format="cif", - overwrite=False, - ) - ), - model=1, - use_author_fields=False, - ) - write_file = CIFFile() - set_structure(write_file, structure[structure.chain_id == chain_id]) - write_file.write(filename.as_posix()) - return filename diff --git a/src/plinder/core/utils/load_systems.py b/src/plinder/core/utils/load_systems.py deleted file mode 100644 index 42396026b..000000000 --- a/src/plinder/core/utils/load_systems.py +++ /dev/null @@ -1,41 +0,0 @@ -# type: ignore -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from typing import Any, Optional, Union - -from omegaconf import DictConfig - -from plinder.core.index.system import PlinderSystem -from plinder.core.index.utils import get_manifest -from plinder.core.utils.unpack import expand_config_context - - -# TODO: not used currently -def load_systems( - *, - system_ids: Optional[Union[str, list[str]]] = None, - pdb_ids: Optional[Union[str, list[str]]] = None, - two_char_codes: Optional[Union[str, list[str]]] = None, - cfg: Optional[DictConfig] = None, -) -> dict[str, Any]: - kind, items = expand_config_context( - system_ids=system_ids, pdb_ids=pdb_ids, two_char_codes=two_char_codes, cfg=cfg - ) - if kind == "system_ids": - return {system_id: PlinderSystem(system_id=system_id) for system_id in items} - manifest = get_manifest() - systems = {} - if kind == "pdb_ids": - for pdb_id in items: - ids = manifest[manifest["pdb_id"] == pdb_id]["system_id"].to_list() - for system_id in ids: - systems[system_id] = PlinderSystem(system_id=system_id) - return systems - manifest["two_char_code"] = manifest["entry_pdb_id"].str[1:3] - for two_char_code in items: - ids = manifest[manifest["two_char_code"] == two_char_code][ - "system_id" - ].to_list() - for system_id in ids: - systems[system_id] = PlinderSystem(system_id=system_id) - return systems diff --git a/src/plinder/core/utils/log.py b/src/plinder/core/utils/log.py index 4a458bebf..7fdf7e022 100644 --- a/src/plinder/core/utils/log.py +++ b/src/plinder/core/utils/log.py @@ -13,10 +13,6 @@ DEFAULT_LOGGING_LEVEL = logging.INFO -class PlinderLoggingError(Exception): - pass - - def setup_logger( logger_name: str | None = None, log_level: int = DEFAULT_LOGGING_LEVEL, @@ -29,8 +25,8 @@ def setup_logger( Parameters ---------- - logger_name : str - Name of the logger + logger_name : str | None + Name of the logger; if None, derived from the calling module's filename. log_level : int Log level log_file: str | None @@ -43,6 +39,13 @@ def setup_logger( logging.Logger: logger object + Notes + ----- + When ``propagate=False`` (the default), pytest's ``caplog`` fixture + cannot observe records from this logger because caplog hooks the root logger. + Tests asserting on warnings/errors should either pass ``propagate=True`` here + or capture via ``monkeypatch.setattr(LOG, "warning", ...)``. + Examples -------- >>> logger = setup_logger("some_logger_name") diff --git a/src/plinder/core/utils/r2.py b/src/plinder/core/utils/r2.py deleted file mode 100644 index 57c4be58a..000000000 --- a/src/plinder/core/utils/r2.py +++ /dev/null @@ -1,166 +0,0 @@ -"""Manifest-backed listing and verified cloudpathlib downloads for public R2.""" - -import base64 -import gzip -import hashlib -import json -from functools import lru_cache -from http.client import HTTPException -from os import PathLike -from pathlib import Path -from tempfile import TemporaryDirectory -from time import sleep -from typing import Iterator, TypedDict, TypeVar, cast -from urllib.error import HTTPError -from urllib.parse import quote, unquote -from urllib.request import BaseHandler, Request - -from cloudpathlib import CloudPath as BaseCloudPath -from cloudpathlib import HttpPath, HttpsClient, HttpsPath - -CloudPathT = TypeVar("CloudPathT", bound=BaseCloudPath) - - -class ManifestRecord(TypedDict): - key: str - size: int - md5: str - - -def checked_key(key: str) -> str: - if key and ("\\" in key or any(p in {"", ".", ".."} for p in key.split("/"))): - raise ValueError(f"Invalid dataset path: {key!r}") - return key - - -class _TimeoutHandler(BaseHandler): - def http_request(self, request: Request) -> Request: - # Bound connection/read inactivity without limiting total transfer time. - request.timeout = 60 - return request - - https_request = http_request - - -class _DownloadClient(HttpsClient): - def __init__(self) -> None: - super().__init__(auth=_TimeoutHandler()) - - def _download( - self, - path: HttpPath, - local_path: str | PathLike[str], - expected_size: int | None = None, - ) -> Path: - destination = Path(local_path) - for attempt in range(3): - try: - super()._download_file(path, destination) - if ( - expected_size is not None - and destination.stat().st_size != expected_size - ): - raise OSError("Incomplete dataset download") - break - except (OSError, HTTPException) as exc: - if isinstance(exc, HTTPError) and exc.code not in { - 408, - 429, - 500, - 502, - 503, - 504, - }: - raise - if attempt == 2: - raise - sleep(2**attempt) - return destination - - -@lru_cache(maxsize=4) -def manifest(remote: str) -> dict[str, ManifestRecord]: - with TemporaryDirectory() as tmp: - path = Path(tmp) / "manifest.jsonl.gz" - path_class = HttpsPath if remote.startswith("https:") else HttpPath - client = _DownloadClient() - source = path_class(remote + "/manifest.jsonl.gz", client=client) - # A direct GET preserves transient errors hidden by cloudpathlib's HEAD check. - client._download(source, path) - data = path.read_bytes() - records: dict[str, ManifestRecord] = {} - for line in gzip.decompress(data).splitlines(): - row = json.loads(line) - key = checked_key(row["key"]) - if not key or key in records or type(row["size"]) is not int or row["size"] < 0: - raise ValueError("Invalid or duplicate manifest record") - if len(base64.b64decode(row["md5"], validate=True)) != 16: - raise ValueError("Invalid manifest MD5") - records[key] = row - return records - - -class ReleaseClient(_DownloadClient): - """Use the manifest where public HTTP lacks object listing; delegate transfers.""" - - def __init__(self, remote: str): - super().__init__() - self.remote = remote - self.records = manifest(remote) - self.dir_matcher = lambda url: self.key(url) not in self.records - - def CloudPath(self, path: str | CloudPathT, *parts: str) -> CloudPathT: - cls = HttpsPath if self.remote.startswith("https:") else HttpPath - return cast(CloudPathT, cls(str(path), *parts, client=self)) - - def path(self, key: str = "") -> HttpPath: - return cast( - HttpPath, - self.CloudPath( - self.remote + ("/" + quote(checked_key(key), safe="/") if key else "") - ), - ) - - def key(self, path: str | BaseCloudPath) -> str: - url = str(path) - if url == self.remote: - return "" - if not url.startswith(self.remote + "/"): - raise ValueError("Path is outside the release") - return checked_key(unquote(url[len(self.remote) + 1 :])) - - def _exists(self, path: HttpPath) -> bool: - key = self.key(path) - return key in self.records or any( - not key or k.startswith(key + "/") for k in self.records - ) - - def _list_dir( - self, path: HttpPath, recursive: bool - ) -> Iterator[tuple[HttpPath, bool]]: - key = self.key(path) - prefix = key + "/" if key else "" - children = {} - for name in self.records: - if name.startswith(prefix): - parts = name[len(prefix) :].split("/") - for i in range(1, len(parts) + 1 if recursive else 2): - children[prefix + "/".join(parts[:i])] = i < len(parts) - for name, is_dir in sorted(children.items()): - yield self.path(name), is_dir - - def _download_file(self, path: HttpPath, local_path: str | PathLike[str]) -> Path: - destination = Path(local_path) - destination.parent.mkdir(parents=True, exist_ok=True) - record = self.records[self.key(path)] - with TemporaryDirectory(dir=destination.parent) as tmp: - temporary = Path(tmp) / "download" - self._download(path, temporary, expected_size=record["size"]) - digest = hashlib.md5() - with temporary.open("rb") as stream: - for chunk in iter(lambda: stream.read(1024 * 1024), b""): - digest.update(chunk) - if base64.b64encode(digest.digest()).decode() != record["md5"]: - raise ValueError("Dataset checksum mismatch") - temporary.replace(destination) - return destination diff --git a/src/plinder/core/utils/sanitize.py b/src/plinder/core/utils/sanitize.py new file mode 100644 index 000000000..c371dae1d --- /dev/null +++ b/src/plinder/core/utils/sanitize.py @@ -0,0 +1,755 @@ +# mypy: disable-error-code="attr-defined" + +"""Vendored copy of peppr's ``sanitize`` with local over-valence fixes. + +.. warning:: + + TEMPORARY. This is a local, hand-maintained copy of the modified + ``sanitize`` from unreleased peppr version. It carries boron-cage / main-group + over-valence tolerance and related valence/kekulization fixes that are + **not yet in a released** ``peppr`` and are not pip-installable from the + internal repo. + + TODO(peppr): once these changes land in a published ``peppr`` release, + DELETE this module and revert every import of the form + ``from plinder.core.utils.sanitize import sanitize as peppr_sanitize`` + back to ``from peppr import sanitize as peppr_sanitize`` + (grep the tree for ``peppr_sanitize`` to find all call sites). Note that + :func:`mol_from_smiles` is a plinder wrapper, not part of upstream peppr โ€” + RELOCATE it (e.g. to a core utils module) rather than deleting it. + + Deliberate local deltas from the upstream peppr body: this warning docstring; the + ``bool(...)`` wraps on the predicate returns (plinder's minimal mypy env has no rdkit + stubs, so ``Chem`` is ``Any`` and ``strict``'s ``warn_return_any`` would flag them); + and a trimmed ``_ORGANOMETALLIC_OMITTED_ELEMENTS`` comment (correctness, pending upstream). +""" + +__all__ = ["mol_from_smiles", "sanitize"] + +import logging +from collections.abc import Callable +from itertools import combinations, product + +import rdkit +import rdkit.Chem.AllChem as Chem +from rdkit.Chem.rdmolops import SanitizeFlags + +LOG = logging.getLogger(__name__) + +# Main-group metals/metalloids RDKit's SANITIZE_CLEANUP_ORGANOMETALLICS step leaves alone +# (it dativises only transition metals). An over-valent centre of one is tolerated neutral +# (:func:`_is_tolerated_over_valence`) and one counts as a coordinating metal when kekulizing +# (:func:`_is_metal`). Built from symbols for legibility, stored/compared as atomic numbers. +_ORGANOMETALLIC_OMITTED_ELEMENTS = frozenset( + Chem.GetPeriodicTable().GetAtomicNumber(symbol) + for symbol in ( + "B", + "Li", + "Be", + "Na", + "Mg", + "Al", + "K", + "Ca", + "Ga", + "Ge", + "As", + "Rb", + "Sr", + "In", + "Sn", + "Sb", + "Cs", + "Ba", + "Tl", + "Pb", + "Bi", + "Po", + "Fr", + "Ra", + ) +) + +# Terminal ligands that take the -1 when their bond to an over-valent centre is +# reduced, most electronegative first (they most naturally become the anion). +_TERMINAL_ANION_ELEMENTS = ("F", "O", "Cl", "N", "Br", "I", "S") + +# One step down in bond order, relieving over-valence while keeping the atoms bonded. +# A single drops to UNSPECIFIED: a zero-valence bond (contributes 0, like ZERO) - the +# "zero-order" shed elsewhere in this module. UNSPECIFIED rather than ZERO because only it +# survives the biotite round-trip (ZERO has no biotite equivalent -> ANY + a per-bond +# warning; peppr.charge round-trips a sanitized mol via rdkit_interface.from_mol). +_REDUCED_BOND_ORDER = { + Chem.BondType.TRIPLE: Chem.BondType.DOUBLE, + Chem.BondType.DOUBLE: Chem.BondType.SINGLE, + Chem.BondType.SINGLE: Chem.BondType.UNSPECIFIED, +} + + +def sanitize(mol: Chem.Mol, max_fix_iterations: int = 100) -> None: + """ + Sanitize a molecule, repairing the problems that make RDKit's :func:`SanitizeMol` + fail on otherwise-valid heavy-atom input. + + Parameters + ---------- + mol : Chem.rdchem.Mol + The molecule to sanitize, modified in place. + max_fix_iterations : int, optional + The maximum number of fix passes per stage. + + Notes + ----- + Runs in stages, in the order RDKit resolves them - valence, then kekulization, then + the rest - fixing and re-checking each before moving on: + + - ``AtomValenceException``: relieve over-valence via a zero-order bond (into a + valence-unlimited metal or an over-valent partner), an "onium" charge (N/O), a + terminal-ligand charge (hypervalent P/S), or a borate charge (B); metal centres and + carborane cages are tolerated. See :func:`_fix_valence`. + - ``KekulizeException``: kekulize a ring heteroatom (N/O/S) neutral-first - reduce its + bond to a coordinated metal, or add a ring-N ``[nH]`` - and only as a last resort + invent an onium ``+1`` (pyridinium/pyrylium/thiopyrylium). See :func:`_fix_kekule`. + """ + # Avoid getting RDKit logs during checks for chemistry problems + # If problems remain we rather want to receive them via an exception + # from the final `SanitizeMol()` call + with rdkit.rdBase.BlockLogs(): + # baseline clean-up first (standardises e.g. nitro groups and + # organometallics); no corrections of ours are applied yet + Chem.SanitizeMol( + mol, + sanitizeOps=SanitizeFlags.SANITIZE_CLEANUP + | SanitizeFlags.SANITIZE_CLEANUP_ORGANOMETALLICS, + ) + mol.UpdatePropertyCache(strict=False) + + # 1) valence problems must be resolved before anything else. + _iteratively_fix( + mol, SanitizeFlags.SANITIZE_PROPERTIES, _fix_valence, max_fix_iterations + ) + try: + Chem.SanitizeMol(mol, sanitizeOps=SanitizeFlags.SANITIZE_PROPERTIES) + except Exception as exc: + # tolerate over-valence RDKit still flags but no 2-centre-bond model can + # fix - main-group metal centres and carborane cages, kept neutral (see + # _is_tolerated_over_valence); anything else is a genuine over-valence + # _fix_valence could not repair -> re-raise, noting which atoms + offenders = [ + p.GetAtomIdx() + for p in Chem.DetectChemistryProblems( + mol, sanitizeOps=SanitizeFlags.SANITIZE_PROPERTIES + ) + if not _is_tolerated_over_valence(mol.GetAtomWithIdx(p.GetAtomIdx())) + ] + if offenders: + exc.add_note( + f"peppr.sanitize could not fix over-valent atom(s) {offenders}" + ) + raise + + # ring perception is required before kekulization can be attempted + Chem.SanitizeMol(mol, sanitizeOps=SanitizeFlags.SANITIZE_SYMMRINGS) + + # 2) kekulization problems + _iteratively_fix( + mol, SanitizeFlags.SANITIZE_KEKULIZE, _fix_kekule, max_fix_iterations + ) + # surface any remaining kekulization error here + Chem.SanitizeMol(mol, sanitizeOps=SanitizeFlags.SANITIZE_KEKULIZE) + + # everything else (aromaticity, radicals, hybridisation, ...); + # any issue that remains will be raised here + Chem.SanitizeMol( + mol, + sanitizeOps=SanitizeFlags.SANITIZE_ALL ^ SanitizeFlags.SANITIZE_PROPERTIES, + ) + + +def mol_from_smiles(smiles: str | None) -> "Chem.Mol | None": + """Parse a SMILES into a sanitized RDKit mol via the tolerant peppr sanitizer. + + This is the canonical way to re-parse a *stored* ligand SMILES anywhere in + plinder. Plain ``Chem.MolFromSmiles`` applies strict valence sanitization and + returns ``None`` for the over-valent main-group centres (boron cages, + hypervalent metals) that the mol-building path accepts, so descriptors, + classification, fingerprints and identity keys must reparse the same way or + they silently drop those ligands. Here we parse without sanitizing and then + run :func:`sanitize`, which accepts exactly what the build path accepts. + + For a valid organic molecule the result is chemically identical to + ``Chem.MolFromSmiles`` (``sanitize`` finishes with a full ``SANITIZE_ALL`` + pass), so fingerprints/canonical SMILES do not drift. It is a faithful + tolerant drop-in: parsing with ``sanitize=False`` skips the parser's + ``assignStereochemistry`` finalisation that strict ``MolFromSmiles`` runs, so + we re-run it here โ€” otherwise double-bond E/Z (parsed as bond directions but + never translated into bond stereo) would be left unperceived while atom + ``@``/``@@`` parity survived. Returns ``None`` for an empty/``None`` input or + a SMILES that cannot be parsed or repaired. + """ + if not smiles: + return None + mol = Chem.MolFromSmiles(smiles, sanitize=False) + if mol is None: + return None + try: + sanitize(mol) + except Exception as exc: + LOG.warning("mol_from_smiles: peppr sanitize failed for %r (%s)", smiles, exc) + return None + # Perceive stereo (esp. double-bond E/Z from bond directions) to match + # Chem.MolFromSmiles. Best-effort: a valid mol without perceived stereo is + # still usable for descriptors/fingerprints, so keep it if this rare step fails. + try: + Chem.AssignStereochemistry(mol, cleanIt=True, force=True) + except Exception as exc: + LOG.warning( + "mol_from_smiles: stereo perception failed for %r (%s)", smiles, exc + ) + return mol + + +def _fix_valence(mol: Chem.Mol, problem: Exception) -> None: + """ + Fix a single over-valence problem in place, applying the first repair that is + legitimate for the atom. + + Parameters + ---------- + mol : Chem.rdchem.Mol + The molecule to fix. + problem : Exception + The problem to fix. + + Notes + ----- + Strategies are attempted in order; the first that relieves the atom wins: + + 0. Neutralise a spurious formal charge so the bond-based fixes see the real valence. + 1. A zero-order bond (:func:`_fix_valence_by_reduced_bond_order`) into a clean sink - + a valence-unlimited metal (the FeMo-cofactor carbide bonded to 6 Fe) or an + over-valent cage partner. + 2. Element-specific: N/O take an "onium" ``+1``; hypervalent P/S push a ``-1`` onto a + terminal ligand; a non-cage tetravalent B becomes borate ``[B-]``; a carborane cage + or main-group metal centre is tolerated neutral. + + An atom no fix relieves is a genuinely impossible valence (a divalent F, a pentavalent + C), left flagged so :func:`sanitize` raises rather than papering over broken chemistry. + """ + if problem.GetType() != "AtomValenceException": + return + at = mol.GetAtomWithIdx(problem.GetAtomIdx()) + + # 0) drop a spurious formal charge first: biotite emits charged atoms illegal for + # their charge state (e.g. [C+2] carborane carbons, coordinated [Cl-]). Neutralise + # so the bond-based fixes below see the real valence; the element branches re-apply + # any legitimate charge (borate [B-], N/O onium, ...). + if at.GetFormalCharge() != 0: + at.SetFormalCharge(0) + mol.UpdatePropertyCache(strict=False) + + # 1) decouple an over-valent bond as zero-order into a clean sink - a + # valence-unlimited metal (the FeMo-cofactor carbide bonded to 6 Fe) or a + # partner that is itself over-valent, e.g. a borane-cage neighbour (relieves + # both). No phantom H; direction-agnostic (no RWMol bond-flip). + if _fix_valence_by_reduced_bond_order(mol, at): + return + + # 2) element-specific charge, or tolerate an over-valence no 2-centre-bond model can + # express (a carborane cage or main-group metal centre - kept neutral, flagged, + # swallowed in `sanitize`). Each branch gates on the exact valence one over the + # element default, where an onium/borate charge is valid. Anything matching no branch + # is a genuinely impossible valence (divalent F, pentavalent C), left flagged so + # `sanitize` raises rather than papering it over with a phantom H. + elem = at.GetSymbol() + if elem == "O" and at.GetTotalValence() == 3: + # oxonium: an over-coordinated O (one past its default valence 2) shares a lone + # pair, relieved by a +1 + at.SetFormalCharge(1) + elif elem == "N" and at.GetTotalValence() == 4: + # ammonium/iminium: N one past its default valence 3, relieved by a +1 + at.SetFormalCharge(1) + # a cumulated 1,3-dipole (azide/diazo) needs the compensating -1 on its terminal + # N: CN=N=N -> CN=[N+]=[N-], not CN=[N+]=N + _balance_dipole_terminal(at) + elif elem in ("P", "S") and _fix_valence_by_ligand_charge(mol, at): + # hypervalent P/S relieved by moving a -1 onto a terminal ligand: =O -> -O(-) + # (phosphate, sulfonate/hypervalent sulfur), P-F -> P~[F-] (PF6). Nitro is + # already handled by SANITIZE_CLEANUP. If no terminal ligand can take the charge, + # this is False and the atom is left flagged to raise. + pass + elif elem == "B" and not _is_borane_cage_atom(at) and at.GetTotalValence() == 4: + # a non-cage tetravalent boron is a borate anion [B-] (BF4-, B(OH)4-, R4B-) - the + # N/O onium charge with the opposite sign. + at.SetFormalCharge(-1) + elif _is_tolerated_over_valence(at): + # a carborane/borane cage vertex or a main-group metal centre (In, Be, ...): no + # 2-centre-bond model expresses the hyper-coordination, so tolerate it neutral + # (already neutralised in step 0, then flagged and swallowed in `sanitize` by the + # same predicate). + pass + + +def _fix_valence_by_reduced_bond_order(mol: Chem.Mol, atom: Chem.Atom) -> bool: + """ + Relieve an over-valent atom by lowering a bond one order at a time into a sink that + absorbs it (:data:`_REDUCED_BOND_ORDER`), one unit of excess per step. Return True if + the atom ends up within valence. + + Notes + ----- + A reduction debits *both* endpoints, so it is lossless only into a valence-unlimited + metal (the FeMo carbide bonded to 6 Fe) or an over-valent cage partner (their shared + bond's reduction relieves both). With no such sink the atom is left over-valent to + raise later, deliberately avoiding a phantom H. Aromatic bonds are never touched. + """ + if _has_no_valence_limit(atom.GetAtomicNum()): + return False # unenforced valence -> never flagged, nothing to relieve + max_valence = max(Chem.GetPeriodicTable().GetValenceList(atom.GetAtomicNum())) + excess = atom.GetTotalValence() - max_valence # how far over its highest valence + if excess <= 0: + return False + + # spend the least-damaging bond first: a valence-unlimited metal (free sink), then an + # over-valent cage partner, then an omitted main-group metal bond, then a covalent one. + def _sink_rank(bond: Chem.Bond) -> int: + partner = bond.GetOtherAtom(atom) + neighbour = partner.GetAtomicNum() + if _has_no_valence_limit(neighbour): + return 0 + if ( + _is_over_valent(partner) + and neighbour not in _ORGANOMETALLIC_OMITTED_ELEMENTS + ): + return 1 + if neighbour in _ORGANOMETALLIC_OMITTED_ELEMENTS: + return 2 + return 3 + + for bond in sorted(atom.GetBonds(), key=_sink_rank): + if excess <= 0: + break + if bond.GetBondType() not in _REDUCED_BOND_ORDER: + continue # aromatic, already zero-order, dative, or otherwise not reducible + # only reduce into a clean sink (absorbs it without a phantom H): a valence- + # unlimited metal, or an over-valent partner in a cage cluster. The cage gate is + # deliberate - an ordinary over-valent adjacency (pentavalent C next to over-valent + # O) is broken input, left to raise, not silently zero-ordered like a cluster. + partner = bond.GetOtherAtom(atom) + clean_sink = _has_no_valence_limit(partner.GetAtomicNum()) or ( + _is_over_valent(partner) + and (_is_borane_cage_atom(atom) or _is_borane_cage_atom(partner)) + ) + if not clean_sink: + continue + # drop one order (e.g. single -> zero), shedding exactly one valence unit per end + bond.SetBondType(_REDUCED_BOND_ORDER[bond.GetBondType()]) + excess -= 1 + # refresh so a shared partner is not reduced past its own excess (no over-shedding) + mol.UpdatePropertyCache(strict=False) + + mol.UpdatePropertyCache(strict=False) + return bool(atom.GetTotalValence() <= max_valence) + + +def _fix_valence_by_ligand_charge(mol: Chem.Mol, atom: Chem.Atom) -> bool: + """ + Relieve an over-valent centre by moving a ``-1`` onto its terminal ligands, keeping + the centre itself neutral. Return True if resolved. + + Notes + ----- + Per unit of excess, the bond to the most electronegative terminal (degree-1, neutral, + H-free) ligand is lowered one order and that ligand takes the ``-1``: ``=O -> -O(-)`` + (phosphate) and ``P-F -> P~[F-]`` (PF6). Ligands are spent in electronegativity order + (F > O > Cl > N > ...). + """ + if _has_no_valence_limit(atom.GetAtomicNum()): + return False + max_valence = max(Chem.GetPeriodicTable().GetValenceList(atom.GetAtomicNum())) + # amount by which the atom's valence exceeds its highest standard valence + excess = atom.GetTotalValence() - max_valence + if excess <= 0: + return False + + rank = {sym: i for i, sym in enumerate(_TERMINAL_ANION_ELEMENTS)} + # terminal, neutral, H-free ligands whose bond order can be reduced, most + # electronegative first (they most naturally carry the -1) + ligand_bonds = sorted( + ( + bond + for bond in atom.GetBonds() + if bond.GetBondType() in _REDUCED_BOND_ORDER + and bond.GetOtherAtom(atom).GetSymbol() in rank + and bond.GetOtherAtom(atom).GetDegree() == 1 + and bond.GetOtherAtom(atom).GetFormalCharge() == 0 + and bond.GetOtherAtom(atom).GetTotalNumHs() == 0 + ), + key=lambda bond: rank[bond.GetOtherAtom(atom).GetSymbol()], + ) + for bond in ligand_bonds: + if excess <= 0: + break + # lower the bond order by one and move the -1 onto the ligand + terminal = bond.GetOtherAtom(atom) + bond.SetBondType(_REDUCED_BOND_ORDER[bond.GetBondType()]) + excess -= 1 + terminal.SetFormalCharge(-1) + + mol.UpdatePropertyCache(strict=False) + return bool(atom.GetTotalValence() <= max_valence) + + +def _balance_dipole_terminal(center: Chem.Atom) -> None: + """ + Move the compensating ``-1`` onto the terminal N of a just-``+1``-charged cumulated + 1,3-dipole (azide/diazo): ``CN=N=N -> CN=[N+]=[N-]``. + + Notes + ----- + Only a terminal (degree-1), neutral N double-bonded to ``center`` is charged, leaving + ammonium/iminium centres untouched (RDKit would otherwise neutral-fill the divalent + terminal N with an implicit H, giving ``CN=[N+]=N``). + """ + for bond in center.GetBonds(): + if bond.GetBondType() != Chem.BondType.DOUBLE: + continue + terminal = bond.GetOtherAtom(center) + if ( + terminal.GetSymbol() == "N" + and terminal.GetDegree() == 1 + and terminal.GetFormalCharge() == 0 + ): + terminal.SetFormalCharge(-1) + return + + +def _has_no_valence_limit(atomic_num: int) -> bool: + """ + True for elements whose valence RDKit does not enforce (transition and + inner-transition metals). RDKit signals this with a ``[-1]`` sentinel in the + valence list (not an empty list), so test for that sentinel explicitly. + """ + valences = Chem.GetPeriodicTable().GetValenceList(atomic_num) + return not valences or max(valences) < 0 + + +def _is_over_valent(atom: Chem.Atom) -> bool: + """ + True if the atom exceeds the larger of its neutral valence and its formally-charged + (isoelectronic) valence - i.e. more bonds than any legitimate reading allows. + + Notes + ----- + Taking the max reads a charge in whichever direction is legitimate: + + - a charge that *raises* the ceiling is honoured, so a ``[N+]`` (isoelectronic with C) + or a ``[B-]`` (borate) may reach valence 4 without being over-valent (e.g. a BODIPY + ``[N+]...[B-]``); + - a spurious charge that would *lower* it is ignored, so biotite's ``[C+2]`` on a + carborane carbon (isoelectronic with Be) is still judged by neutral carbon's 4 - it + is dropped later anyway (step 0 of :func:`_fix_valence`). + + Valence-unlimited metals are never over-valent. Requires an up-to-date property cache. + """ + if _has_no_valence_limit(atom.GetAtomicNum()): + return False + periodic_table = Chem.GetPeriodicTable() + neutral_valence = max(periodic_table.GetValenceList(atom.GetAtomicNum())) + # isoelectronic neutral element (same electron count): subtracting the charge shifts + # the atomic number - left for a cation ([N+]->C), right for an anion ([B-]->C) + isoelectronic = atom.GetAtomicNum() - atom.GetFormalCharge() + charged_valence = ( + max(periodic_table.GetValenceList(isoelectronic)) if isoelectronic >= 1 else 0 + ) + return bool(atom.GetExplicitValence() > max(neutral_valence, charged_valence)) + + +def _is_borane_cage_atom(atom: Chem.Atom) -> bool: + """ + True if the atom is a borane / carborane cage vertex (bonded to >=3 borons). + + Notes + ----- + Cage 3-centre-2-electron bonding is not expressible with 2-centre bonds: a cage carbon + is dropped to a legal valence by the zero-order shed, while a cage boron has no clean + fix and is tolerated neutral. A lone borate boron (bonded to F/O/C, no boron + neighbours) is not a cage vertex and is charged ``[B-]`` instead. Boron-specific: the + only element forming such cages in the PDB CCD. + """ + return bool( + sum(neighbour.GetSymbol() == "B" for neighbour in atom.GetNeighbors()) >= 3 + ) + + +def _is_tolerated_over_valence(atom: Chem.Atom) -> bool: + """ + True for over-valence peppr accepts as flagged-but-faithful: an omitted main-group + metal centre (kept neutral) or a borane / carborane cage vertex + (:func:`_is_borane_cage_atom`). + + Notes + ----- + Both are hyper-coordinations no 2-centre-bond model can express. Everything else still + over-valent after the fixes is a genuine, unrepairable error. + """ + return ( + atom.GetAtomicNum() in _ORGANOMETALLIC_OMITTED_ELEMENTS + or _is_borane_cage_atom(atom) + ) + + +def _fix_kekule(mol: Chem.Mol, problem: Exception) -> None: + """ + Fix a single kekulization problem in place by pinning down the ambiguous protonation, + charge, or metal-coordination state of a ring heteroatom (N/O/S). + + Parameters + ---------- + mol : Chem.rdchem.Mol + The molecule to fix. + problem : Exception + The problem to fix. + + Notes + ----- + Ring perception (``SANITIZE_SYMMRINGS``) must have run first. The fixes are tried + *neutral-first*, so a cation is only ever invented as a last resort: + + 1. a heteroatom *coordinating a metal* (a pyridine/furan/thiophene donor) has an extra + bond to the metal blocking kekulization; reduce that bond to zero-order, freeing the + ring with the atom left neutral (and no directional dative bond, which ``sanitize`` + cannot orient editing in place); + 2. a two-neighbour ring N given an *explicit* H is read as a charge (``[nH]`` -> a + charged ``[nH+]``), honouring an over-protonated input; heavy-atom input has only + implicit H, so this never fires there; + 3. otherwise a two-neighbour ring N may just need an added implicit H - the pyrrole + ``[nH]`` tautomer; nearly every unkekulizable heavy-atom ring (thiophenes, lactams, + ...) is neutral and resolves here; + 4. only a saturated heteroatom that *no* neutral kekule can satisfy is a genuine onium, + forced to carry a ring double bond, and takes a ``+1``: pyridinium (N, 3 neighbours), + pyrylium (O, 2), or thiopyrylium (S, 2). + """ + + def _kekulized() -> bool: + remaining = Chem.DetectChemistryProblems( + mol, sanitizeOps=SanitizeFlags.SANITIZE_KEKULIZE + ) + return not [p for p in remaining if _is_same_problem(p, problem)] + + if problem.GetType() != "KekulizeException": + # unclear if it can be fixed + return + # gather the whole ring system around the flagged atoms + problem_indices = set(problem.GetAtomIndices()) + ring_info = mol.GetRingInfo() + for ring_indices in ring_info.AtomRings(): + if problem_indices.intersection(ring_indices): + problem_indices |= set(ring_indices) + + # heavy-neighbour count at which a neutral aromatic heteroatom is saturated (lone pair + # donated to the ring); past that it kekulizes only as an onium via a +1. N takes one + # bond more than O/S. + onium_saturation = {"N": 3, "O": 2, "S": 2} + + # candidate ring heteroatoms (N/O/S), grouped by the degree of freedom each carries + two_neighbour_ns = [] + original_nH_state = [] + original_charge_state = [] + onium_atoms = [] + metal_coordinating_atoms = [] + for atidx in problem_indices: + at = mol.GetAtomWithIdx(atidx) + sym = at.GetSymbol() + if sym not in onium_saturation: # only ring N/O/S carry a kekulization DOF + continue + # aromatic heteroatom bonded to a metal: a neutral dative donor (coordinating + # pyridine/furan/thiophene), relieved by reducing that bond, not by a charge + if at.GetIsAromatic() and any( + _is_metal(nbr.GetAtomicNum()) for nbr in at.GetNeighbors() + ): + metal_coordinating_atoms.append(at) + continue + num_heavy_neighbors = at.GetTotalDegree() - at.GetTotalNumHs() + # a two-neighbour ring N is protonation-ambiguous (pyrrole [nH] vs pyridine [n]) + if sym == "N" and num_heavy_neighbors == 2: + two_neighbour_ns.append(at) + original_nH_state.append(at.GetNumExplicitHs()) + original_charge_state.append(at.GetFormalCharge()) + # a saturated neutral aromatic heteroatom is an onium (pyridinium/pyrylium/ + # thiopyrylium), needing a +1 + elif ( + at.GetIsAromatic() + and at.GetTotalNumHs() == 0 + and at.GetFormalCharge() == 0 + and num_heavy_neighbors == onium_saturation[sym] + ): + onium_atoms.append(at) + + if not two_neighbour_ns and not onium_atoms and not metal_coordinating_atoms: + # no candidate heteroatoms to fix the problem + return + + # 1) metal-coordinating heteroatom: drop its bond to the metal to zero-order (the valence + # fix's relief into a metal sink, :data:`_REDUCED_BOND_ORDER`). That extra bond, not a + # missing charge/H, blocks kekulization; reducing it frees the ring, atom left neutral. + reduced_metal_bonds = [] # (bond, original type) - restored if nothing resolves below + for at in metal_coordinating_atoms: + for nbr in at.GetNeighbors(): + if not _is_metal(nbr.GetAtomicNum()): + continue + bond = mol.GetBondBetweenAtoms(at.GetIdx(), nbr.GetIdx()) + if bond.GetBondType() in _REDUCED_BOND_ORDER: + reduced_metal_bonds.append((bond, bond.GetBondType())) + bond.SetBondType(_REDUCED_BOND_ORDER[bond.GetBondType()]) + if reduced_metal_bonds: + mol.UpdatePropertyCache(strict=False) + if _kekulized(): + return + + # 2) two-neighbour N given an *explicit* H: read that H as a charge ([nH] -> [nH+]), + # honouring an over-protonated input (an uncharged [nH]...[nH] imidazole is really the + # imidazolium) rather than stripping it. Only fires when the input supplied an explicit + # H, so the heavy-atom CCD path (implicit H) never reaches it - no CCD over-charging. + for ni, nH, charge in zip( + two_neighbour_ns, original_nH_state, original_charge_state + ): + if nH > 0 and charge == 0: + ni.SetFormalCharge(nH) + if _kekulized(): + return + ni.SetFormalCharge(0) # not resolved - try other candidates + mol.UpdatePropertyCache(strict=False) + + # 3) two-neighbour N: search [nH] on/off - the *neutral* resolution (pyrrole [nH] donates + # its lone pair vs pyridine [n]). Tried before any charge: a ring that kekulizes with an + # added H needs no invented cation, so this must precede the onium (step 4). Nearly all + # unkekulizable heavy-atom rings (thiophenes, lactams, ...) resolve neutrally here. + for combo in product([0, 1], repeat=len(two_neighbour_ns)): + for ni, nH_explicit in zip(two_neighbour_ns, combo): + ni.SetNumExplicitHs(nH_explicit) + if _kekulized(): + return + for ni, nH_explicit in zip(two_neighbour_ns, original_nH_state): + ni.SetNumExplicitHs(nH_explicit) # restore before the charge route + mol.UpdatePropertyCache(strict=False) + + # 4) onium (last resort): only a genuine aromatic cation reaches here - a saturated ring + # heteroatom that no neutral kekule can satisfy, so it is forced to carry a ring double + # bond (pyridinium/pyrylium/thiazolium). Charge the fewest atoms, N before O/S so a + # mixed ring charges the right one (a thiazolium is an N-ylide, not an S+). + onium_atoms.sort(key=lambda at: 0 if at.GetSymbol() == "N" else 1) + for size in range(1, len(onium_atoms) + 1): + for subset in combinations(onium_atoms, size): + for at in subset: + at.SetFormalCharge(1) + if _kekulized(): + return + for at in subset: + at.SetFormalCharge(0) + + # nothing resolved it - roll back the metal reductions (the [nH] search already restored + # its Hs above) so a failed attempt leaves the caller's in-place molecule untouched. + for bond, original_type in reduced_metal_bonds: + bond.SetBondType(original_type) + mol.UpdatePropertyCache(strict=False) + + +def _is_metal(atomic_num: int) -> bool: + """ + True for a metal peppr treats as a coordination centre: a transition / inner-transition + metal (valence unenforced, :func:`_has_no_valence_limit`) or an omitted main-group metal + (:data:`_ORGANOMETALLIC_OMITTED_ELEMENTS`). A ring heteroatom bonded to one is a neutral + dative donor, not an onium. + """ + return ( + _has_no_valence_limit(atomic_num) + or atomic_num in _ORGANOMETALLIC_OMITTED_ELEMENTS + ) + + +def _iteratively_fix( + mol: Chem.Mol, + sanitize_op: SanitizeFlags, + fix: Callable[[Chem.Mol, Exception], None], + max_fix_iterations: int, +) -> None: + """ + Repeatedly detect and fix the problems of a single sanitation stage, until every + problem is either fixed or known to be unfixable here. + + Parameters + ---------- + mol : Chem.rdchem.Mol + The molecule to fix, modified in place. + sanitize_op : SanitizeFlags + The sanitation operation whose problems are detected and fixed. + fix : Callable[[Chem.Mol, Exception], None] + Function applying a fix for a single detected problem. + max_fix_iterations : int + The maximum number of iterations to fix problems. + + Notes + ----- + RDKit surfaces problems iteratively - fixing one may resolve or shift others. Each pass + re-detects, marks any problem still present after its fix was attempted as *stuck* + (unfixable here, e.g. a tolerated metal centre), and acts only on the rest. Skipping + stuck ones - rather than aborting the stage on the first recurrence - lets the rest of + a cluster resolve completely. + """ + stuck: list[Exception] = [] + attempted: list[Exception] = [] + for _ in range(max_fix_iterations): + problems = Chem.DetectChemistryProblems(mol, sanitizeOps=sanitize_op) + # a problem still present after its fix was attempted last pass cannot be + # fixed here - record it so it is not retried and does not stall the stage + for problem in problems: + if any(_is_same_problem(problem, a) for a in attempted) and not any( + _is_same_problem(problem, s) for s in stuck + ): + stuck.append(problem) + # act only on problems not yet addressed (and not given up on) + pending = [ + problem + for problem in problems + if not any(_is_same_problem(problem, s) for s in stuck) + ] + if not pending: + # everything is either fixed or known to be unfixable here + break + for problem in pending: + fix(mol, problem) + attempted = pending + + +def _is_same_problem(problem1: Exception, problem2: Exception) -> bool: + """ + Check if two exceptions related to chemistry problems are the same. + + Parameters + ---------- + problem1, problem2 : Exception + The problems to compare. + + Returns + ------- + same : bool + True if the two problems are the same. + """ + problem_type = problem1.GetType() + if problem_type != problem2.GetType(): + return False + elif problem_type == "AtomValenceException": + if problem1.GetAtomIdx() != problem2.GetAtomIdx(): + return False + elif problem_type == "KekulizeException": + if ( + len( + set(problem1.GetAtomIndices()).intersection( + set(problem2.GetAtomIndices()) + ) + ) + == 0 + ): + return False + return True diff --git a/src/plinder/core/utils/schemas.py b/src/plinder/core/utils/schemas.py index cedf94663..958f328a9 100644 --- a/src/plinder/core/utils/schemas.py +++ b/src/plinder/core/utils/schemas.py @@ -2,10 +2,150 @@ # Distributed under the terms of the Apache License 2.0 import pyarrow as pa +MAPPED_ALIGNMENT_REQUIRED_COLUMNS = frozenset( + { + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + "qcov", + "tcov", + "fident", + "seqsim", + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + } +) + +RELEASE_ALIGNMENT_MAPPING_REQUIRED_COLUMNS = frozenset( + { + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + "query_start", + "target_start", + "cigar", + "selected_residue_identity_bits", + } +) + + +def mapped_alignment_schema(*, alignment_type: str) -> pa.Schema: + """Return the per-query mapped-alignment schema.""" + fields = [ + pa.field("query_entry", pa.string()), + pa.field("target_entry", pa.string()), + pa.field("query_chain_mapped", pa.string()), + pa.field("target_chain_mapped", pa.string()), + pa.field("source", pa.string()), + pa.field("qcov", pa.float64()), + pa.field("tcov", pa.float64()), + pa.field("fident", pa.float64()), + pa.field("seqsim", pa.float64()), + pa.field("query_selected_residue_numbers", pa.list_(pa.int32())), + pa.field("target_selected_residue_numbers", pa.list_(pa.int32())), + pa.field("query_selected_residue_positions", pa.list_(pa.uint16())), + pa.field("target_selected_residue_positions", pa.list_(pa.uint16())), + pa.field("selected_residue_identity_bits", pa.binary()), + ] + if alignment_type == "foldseek": + fields.append(pa.field("lddt", pa.float64())) + elif alignment_type != "mmseqs": + raise ValueError(f"unknown alignment type: {alignment_type}") + return pa.schema(fields) + + +def mapped_alignment_schema_is_current( + columns: set[str], *, alignment_type: str +) -> bool: + """Return whether a mapped alignment has the current compact schema.""" + required = MAPPED_ALIGNMENT_REQUIRED_COLUMNS + if alignment_type == "foldseek": + required = required | {"lddt"} + elif alignment_type != "mmseqs": + raise ValueError(f"unknown alignment type: {alignment_type}") + return required.issubset(columns) + + +def release_alignment_mapping_schema( + *, alignment_type: str, include_scores: bool = True +) -> pa.Schema: + """Return the CIGAR-based release alignment schema.""" + if alignment_type not in {"foldseek", "mmseqs"}: + raise ValueError(f"unknown alignment type: {alignment_type}") + return ALIGNMENT_CIGAR_SCHEMA if include_scores else ALIGNMENT_CIGAR_ONLY_SCHEMA + + +def release_alignment_mapping_schema_is_current( + columns: set[str], *, alignment_type: str, include_scores: bool = True +) -> bool: + """Check residue-mapping columns and, when requested, chain scores.""" + required = RELEASE_ALIGNMENT_MAPPING_REQUIRED_COLUMNS + if include_scores: + required = required | {"qcov", "tcov", "fident", "seqsim"} + if alignment_type == "foldseek": + required = required | {"lddt"} + if alignment_type not in {"foldseek", "mmseqs"}: + raise ValueError(f"unknown alignment type: {alignment_type}") + return required.issubset(columns) + + +PROTEIN_SIMILARITY_EXPORT_SCHEMA = pa.schema( + [ + ("query_entry", pa.string()), + ("target_entry", pa.string()), + ("query_chain_mapped", pa.string()), + ("target_chain_mapped", pa.string()), + ("source", pa.string()), + ("qcov", pa.uint8()), + ("tcov", pa.uint8()), + ("fident", pa.uint8()), + ("seqsim", pa.uint8()), + ("lddt", pa.uint8()), + ] +) + + +ALIGNMENT_CIGAR_SCHEMA = pa.schema( + [ + ("query_entry", pa.string()), + ("target_entry", pa.string()), + ("query_chain_mapped", pa.string()), + ("target_chain_mapped", pa.string()), + ("source", pa.string()), + ("query_start", pa.uint32()), + ("target_start", pa.uint32()), + ("cigar", pa.string()), + ("qcov", pa.float64()), + ("tcov", pa.float64()), + ("fident", pa.float64()), + ("seqsim", pa.float64()), + ("lddt", pa.float64()), + ("selected_residue_identity_bits", pa.binary()), + ] +) + +ALIGNMENT_CIGAR_ONLY_SCHEMA = pa.schema( + [ + field + for field in ALIGNMENT_CIGAR_SCHEMA + if field.name not in {"qcov", "tcov", "fident", "seqsim", "lddt"} + ] +) + + PROTEIN_SIMILARITY_SCHEMA = pa.schema( [ ("query_system", pa.string()), + ("query_ligand_id", pa.string()), ("target_system", pa.string()), + ("target_ligand_id", pa.string()), ("protein_mapping", pa.string()), ("mapping", pa.string()), ("protein_mapper", pa.dictionary(pa.int8(), pa.string())), @@ -15,35 +155,208 @@ ] ) +INTERFACE_SIMILARITY_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("target_system", pa.string()), + ("mapping", pa.string()), + ("source", pa.dictionary(pa.int8(), pa.string(), ordered=True)), + ("metric", pa.dictionary(pa.int8(), pa.string(), ordered=True)), + ("iface1_qcov", pa.float32()), + ("iface2_qcov", pa.float32()), + ("similarity", pa.int8()), + ] +) + +INTERFACE_SCORE_SHARD_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("target_system", pa.string()), + ("mapping", pa.string()), + ("source", pa.string()), + ("metric", pa.string()), + ("iface1_qcov", pa.float32()), + ("iface2_qcov", pa.float32()), + ("similarity", pa.int8()), + ] +) + +INTERFACE_SIMILARITY_EXPORT_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("target_system", pa.string()), + ("iface1_qcov", pa.float32()), + ("iface2_qcov", pa.float32()), + ("similarity", pa.int8()), + ] +) + +INTERFACE_HALF_SIMILARITY_EXPORT_SCHEMA = pa.schema( + [ + ("query_half_interface_id", pa.string()), + ("target_half_interface_id", pa.string()), + ("similarity", pa.int8()), + ] +) -NETWORKX_CLUSTER_SCHEMA = pa.schema( +INTERFACE_HALF_REPRESENTATIVE_SCHEMA = pa.schema( [ - ("system_id", pa.dictionary(pa.int32(), pa.string())), - ("component", pa.dictionary(pa.int32(), pa.string())), - ("community", pa.dictionary(pa.int32(), pa.string())), + ("half_interface_id", pa.string()), + ("entry_pdb_id", pa.string()), + ("instance_chain_id", pa.string()), + ("chain_asym_id", pa.string()), + ("residue_numbers", pa.list_(pa.int32())), + ("residue_indices", pa.list_(pa.int32())), ] ) +INTERFACE_REPRESENTATIVE_SCHEMA = pa.schema( + [ + ("representative_system_id", pa.string()), + ("entry_pdb_id", pa.string()), + ("half_interface_1_id", pa.string()), + ("half_interface_2_id", pa.string()), + ] +) -GRAPHTOOL_CLUSTER_SCHEMA = pa.schema( +INTERFACE_MEMBERSHIP_SCHEMA = pa.schema( [ ("system_id", pa.string()), - ("component", pa.dictionary(pa.int32(), pa.string())), - ("metric", pa.dictionary(pa.int32(), pa.string())), - ("directed", pa.dictionary(pa.int32(), pa.string())), - ("threshold", pa.int8()), + ("representative_system_id", pa.string()), + ("side_1_half_interface_id", pa.string()), + ("side_2_half_interface_id", pa.string()), ] ) +LIGAND_POCKET_REPRESENTATIVE_SCHEMA = pa.schema( + [ + ("representative_ligand_id", pa.string()), + ("representative_system_id", pa.string()), + ("entry_pdb_id", pa.string()), + ("ligand_asym_id", pa.string()), + ("ligand_is_shape_comparable", pa.bool_()), + ("receptor_set_id", pa.string()), + ("receptor_chain_asym_ids", pa.list_(pa.string())), + ("pocket_residues", pa.list_(pa.string())), + ("interactions", pa.list_(pa.string())), + ] +) -CLUSTER_SCHEMA = pa.schema( +LIGAND_POCKET_MEMBERSHIP_SCHEMA = pa.schema( [ ("system_id", pa.string()), - ("label", pa.string()), - ("metric", pa.string()), - ("cluster", pa.string()), - ("directed", pa.bool_()), - ("threshold", pa.int8()), + ("ligand_id", pa.string()), + ("representative_system_id", pa.string()), + ("representative_ligand_id", pa.string()), + ] +) + +LIGAND_POCKET_RESIDUE_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("system_id", pa.string()), + ("ligand_id", pa.string()), + ("chain_instance", pa.string()), + ("chain_asym_id", pa.string()), + ("chain_auth_id", pa.string()), + ("residue_label_seq_id", pa.int32()), + ("residue_index", pa.int32()), + ("residue_auth_seq_id", pa.string()), + ("residue_insertion_code", pa.string()), + ("is_pli", pa.bool_()), + ] +) + +LIGAND_POCKET_SCORE_QUERY_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("system_id", pa.string()), + ("ligand_id", pa.string()), + ("representative_system_id", pa.string()), + ("representative_ligand_id", pa.string()), + ("shard", pa.string()), + ] +) + +LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("query_ligand_id", pa.string()), + ("target_system", pa.string()), + ("target_ligand_id", pa.string()), + ("protein_mapping", pa.string()), + ("protein_mapper", pa.string()), + ("source", pa.string()), + ("pocket_qcov", pa.float64()), + ] +) + +LIGAND_3D_CANDIDATE_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("query_ligand_id", pa.string()), + ("query_entry", pa.string()), + ("query_ligand_asym_id", pa.string()), + ("target_system", pa.string()), + ("target_ligand_id", pa.string()), + ("target_entry", pa.string()), + ("target_ligand_asym_id", pa.string()), + ("protein_mapping", pa.string()), + ("protein_mapper", pa.string()), + ("pocket_qcov", pa.float64()), + ] +) + +LIGAND_PAIR_SCORE_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("query_ligand_id", pa.string()), + ("query_entry", pa.string()), + ("query_ligand_asym_id", pa.string()), + ("target_system", pa.string()), + ("target_ligand_id", pa.string()), + ("target_entry", pa.string()), + ("target_ligand_asym_id", pa.string()), + ("pocket_qcov", pa.int8()), + ("pocket_fident_qcov", pa.int8()), + ("pli_qcov", pa.int8()), + ] +) + +LIGAND_SIMILARITY_EXPORT_SCHEMA = pa.schema( + [ + ("query_system", pa.string()), + ("query_ligand_id", pa.string()), + ("target_system", pa.string()), + ("target_ligand_id", pa.string()), + ("pocket_qcov", pa.int8()), + ("pocket_fident_qcov", pa.int8()), + ("pli_qcov", pa.int8()), + ("shape", pa.int8()), + ("color", pa.int8()), + ("sucos_shape", pa.int8()), + ] +) + +LIGAND_3D_PAIR_CANDIDATE_SCHEMA = pa.schema( + [ + ("query_entry", pa.string()), + ("query_ligand_asym_id", pa.string()), + ("target_entry", pa.string()), + ("target_ligand_asym_id", pa.string()), + ("pocket_qcov", pa.float64()), + ] +) + +LIGAND_3D_SCORE_SCHEMA = pa.schema( + [ + ("query_entry", pa.string()), + ("query_ligand_asym_id", pa.string()), + ("target_entry", pa.string()), + ("target_ligand_asym_id", pa.string()), + ("shape", pa.float64()), + ("color", pa.float64()), + ("sucos_shape", pa.float64()), ] ) @@ -52,11 +365,38 @@ [ pa.field("query_ligand_id", pa.int32()), pa.field("target_ligand_id", pa.int32()), - pa.field("tanimoto_similarity_max", pa.int8()), + pa.field("tanimoto_similarity_ecfp4_1024", pa.float32()), ] ) +LIGAND_MMP_PAIR_SCHEMA = pa.schema( + [ + ("ligand_smiles_id_1", pa.int32()), + ("ligand_smiles_id_2", pa.int32()), + ("ligand_smiles_1", pa.string()), + ("ligand_smiles_2", pa.string()), + ("transformation", pa.string()), + ("shared_core_smiles", pa.string()), + ("num_cuts", pa.int8()), + ("shared_core_num_heavy_atoms", pa.int16()), + ("ligand_1_num_heavy_atoms", pa.int16()), + ("ligand_2_num_heavy_atoms", pa.int16()), + ("ligand_1_shared_core_fraction", pa.float32()), + ("ligand_2_shared_core_fraction", pa.float32()), + ] +) + +# MHFP6 MinHash edges: the third field carries the estimated Jaccard similarity +# (percent) of the two ligands' circular-SMILES shingle sets. +MHFP6_SCORE_SCHEMA = pa.schema( + [ + pa.field("query_ligand_id", pa.int32()), + pa.field("target_ligand_id", pa.int32()), + pa.field("jaccard_similarity_mhfp6_2048", pa.float32()), + ] +) + CLUSTER_DATASET_SCHEMA = pa.schema( [ ("metric", pa.string()), @@ -78,17 +418,50 @@ ) -# subject to criteria used in save_linked_structures.py -# TODO: this schema is now out of date since addition of -# scores.json contents but it now contains >50 columns STRUCTURE_LINK_SCHEMA = pa.schema( [ - ("query_system", pa.string()), - ("target_system", pa.string()), - ("protein_qcov_weighted_sum", pa.float32()), - ("protein_fident_weighted_sum", pa.float32()), - ("pocket_fident", pa.float32()), - ("target_id", pa.string()), - ("sort_score", pa.float32()), + ("reference_system_id", pa.string()), + ("linked_structure_id", pa.string()), + ("source_entry_id", pa.string()), + ("source_chain_asym_id", pa.string()), + ("source_chain_auth_id", pa.string()), + ("source_biounit_id", pa.string()), + ("source_chain_instance", pa.string()), + ("source_num_contacting_ions", pa.int16()), + ("source_num_contacting_artifacts", pa.int16()), + ("source_num_contacting_other_ligands", pa.int16()), + ("source_resolution", pa.float32()), + ("rank", pa.int16()), + ("num_ligand_pockets", pa.int16()), + ("min_pocket_fident", pa.int8()), + ("mean_pocket_fident", pa.float32()), + ("min_protein_fident_weighted_sum", pa.int8()), + ("min_protein_fident_qcov_weighted_sum", pa.int8()), + ("min_protein_lddt_weighted_sum", pa.int8()), + ] +) + +INTERFACE_APO_LINK_SCHEMA = pa.schema( + [ + ("reference_system_id", pa.string()), + ("reference_side", pa.int8()), + ("reference_chain_instance", pa.string()), + ("reference_chain_asym_id", pa.string()), + ("linked_structure_id", pa.string()), + ("source_entry_id", pa.string()), + ("source_chain_asym_id", pa.string()), + ("source_chain_auth_id", pa.string()), + ("source_biounit_id", pa.string()), + ("source_chain_instance", pa.string()), + ("source_num_contacting_proteins", pa.int16()), + ("source_num_contacting_ions", pa.int16()), + ("source_num_contacting_artifacts", pa.int16()), + ("source_num_contacting_other_ligands", pa.int16()), + ("source_resolution", pa.float32()), + ("rank", pa.int16()), + ("mmseqs_fident", pa.float32()), + ("mmseqs_query_coverage", pa.float32()), + ("mmseqs_target_coverage", pa.float32()), + ("foldseek_lddt", pa.float32()), ] ) diff --git a/src/plinder/core/utils/unpack.py b/src/plinder/core/utils/unpack.py deleted file mode 100644 index d2ac5a891..000000000 --- a/src/plinder/core/utils/unpack.py +++ /dev/null @@ -1,150 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from pathlib import Path -from time import time -from typing import Literal, Optional -from zipfile import BadZipFile, ZipFile - -from omegaconf import DictConfig -from tqdm.contrib.concurrent import thread_map - -from plinder.core.utils import cpl -from plinder.core.utils.config import get_config -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) -ZIP_KINDS = Literal["entries", "linked_structures", "systems"] -ID_KINDS = Literal["system_ids", "pdb_ids", "two_char_code"] - - -def expand_config_context( - *, - system_ids: Optional[str | list[str]] = None, - pdb_ids: Optional[str | list[str]] = None, - two_char_codes: Optional[str | list[str]] = None, - cfg: Optional[DictConfig] = None, -) -> tuple[str, list[str]]: - conf = cfg or get_config() - if system_ids is None: - systems = conf.context.system_ids - elif isinstance(system_ids, str): - systems = [system_ids] - else: - systems = system_ids - if pdb_ids is None: - pdbs = conf.context.pdb_ids - elif isinstance(pdb_ids, str): - pdbs = [pdb_ids] - else: - pdbs = pdb_ids - if two_char_codes is None: - two_chars = conf.context.two_char_codes - elif isinstance(two_char_codes, str): - two_chars = [two_char_codes] - else: - two_chars = two_char_codes - if systems: - return "system_ids", systems - if pdbs: - return "pdb_ids", pdbs - return "two_char_codes", two_chars - - -def _unpack_zip(path: Path) -> None: - t0 = time() - done = path.parent / (path.stem + "_done") - if done.is_file(): - LOG.debug(f"skipping {path} as it was already extracted") - return - with ZipFile(path) as arch: - arch.extractall(path=path.parent) - done.touch() - LOG.debug(f"validating and extracting {path} took {time() - t0:.2f}s") - return - - -def get_zips_to_unpack( - *, - kind: ZIP_KINDS, - system_ids: Optional[str | list[str]] = None, - pdb_ids: Optional[str | list[str]] = None, - two_char_codes: Optional[str | list[str]] = None, - cfg: Optional[DictConfig] = None, -) -> dict[Path, list[str]]: - """ - Get the zips to unpack (and unpack them if necessary) for - the context provided (or configured). - - Parameters - ---------- - kind : ZIP_KINDS - the kind of zips to unpack - system_ids : Optional[str | list[str]], default=None - the system IDs to unpack - pdb_ids : Optional[str | list[str]], default=None - the PDB IDs to unpack - two_char_codes : Optional[str | list[str]], default=None - the two character codes to unpack - cfg : Optional[DictConfig], default=None - the plinder.core config - - Returns - ------- - dict[Path, list[str]] - the zips to unpack and the list of IDs (based on kind) in each zip - """ - conf = cfg or get_config() - if kind == "linked_structures": - id_kind = None - ids: list[str] = [] - else: - id_kind, ids = expand_config_context( - system_ids=system_ids, - pdb_ids=pdb_ids, - two_char_codes=two_char_codes, - cfg=cfg, - ) - - root = cpl.get_plinder_path(rel=getattr(conf.data, kind), download=False) - zips: dict[Path, list[str]] = {} - if id_kind is None: - for zip in cpl.list_zip_paths(getattr(conf.data, kind)): - zips.setdefault(zip, []) - elif id_kind == "system_ids": - for system_id in ids: - two_char_code = system_id[1:3] - key = root / f"{two_char_code}.zip" - zips.setdefault(key, []) - zips[key].append(system_id) - elif id_kind == "pdb_ids": - for pdb_id in ids: - code = pdb_id[-3:-1] - key = root / f"{code}.zip" - zips.setdefault(key, []) - zips[key].append(pdb_id) - elif id_kind == "two_char_codes": - for two_char_code in ids: - key = root / f"{two_char_code}.zip" - zips.setdefault(key, []) - - paths = list(zips.keys()) - for path in paths: - if path.is_file(): - try: - with ZipFile(path): - pass - except BadZipFile: - LOG.error(f"removing malformed zip {path}") - path.unlink() - - cpl.download_paths(paths=paths) - - if kind in ["systems", "linked_structures"]: - if len(paths) > 10: - thread_map(_unpack_zip, paths) - else: - cpl.thread_pool(_unpack_zip, paths) - - return zips diff --git a/src/plinder/data/__init__.py b/src/plinder/data/__init__.py index f7f279c05..bbf917140 100644 --- a/src/plinder/data/__init__.py +++ b/src/plinder/data/__init__.py @@ -1,19 +1,8 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -from textwrap import dedent +"""PLINDER ingest and dataset-generation modules. -try: - import ost # noqa - import networkit # noqa -except (ImportError, ModuleNotFoundError): - raise ImportError( - dedent( - """\ - plinder.data requires the OpenStructureToolkit >= 2.8.0 (ost) and networkit == 11.0.0 to be installed. - Please refer to the documentation for installation instructions and current limitations. - See details here: - - https://plinder-org.github.io/plinder/contribution/development.html#creating-the-conda-environment - """ - ) - ) +Optional dependencies are imported by the modules that use them. Keeping the +package initializer dependency-free also lets :mod:`plinder.core` reuse the +mmCIF reconstruction utilities in a standard pip installation. +""" diff --git a/src/plinder/data/_cover.py b/src/plinder/data/_cover.py new file mode 100644 index 000000000..73014af59 --- /dev/null +++ b/src/plinder/data/_cover.py @@ -0,0 +1,56 @@ +"""Compiled linear-time operations for disk-backed directed covers.""" + +import numpy as np +from numba import njit +from numpy.typing import NDArray + + +@njit(nogil=True) +def outgoing_counts(queries: NDArray[np.uint32], node_count: int) -> NDArray[np.int64]: + counts = np.zeros(node_count, dtype=np.int64) + for query in queries: + counts[query] += 1 + return counts + + +@njit(nogil=True) +def transpose_edges( + offsets: NDArray[np.int64], + queries: NDArray[np.uint32], + scores: NDArray[np.uint8], + outgoing_offsets: NDArray[np.int64], + targets: NDArray[np.uint32], + outgoing_scores: NDArray[np.uint8], +) -> None: + positions = outgoing_offsets[:-1].copy() + for target in range(len(offsets) - 1): + for edge in range(offsets[target], offsets[target + 1]): + query = queries[edge] + position = positions[query] + targets[position] = target + outgoing_scores[position] = scores[edge] + positions[query] += 1 + + +@njit(nogil=True) +def decrement_gains( + covered: NDArray[np.int64], + offsets: NDArray[np.int64], + targets: NDArray[np.uint32], + scores: NDArray[np.uint8], + primary: int, + fallback: int, + primary_gains: NDArray[np.int64], + fallback_gains: NDArray[np.int64], +) -> None: + for query in covered: + primary_gains[query] -= 1 + fallback_gains[query] -= 1 + for edge in range(offsets[query], offsets[query + 1]): + target = targets[edge] + if target != query: + score = scores[edge] + if score >= primary: + primary_gains[target] -= 1 + if score >= fallback: + fallback_gains[target] -= 1 diff --git a/src/plinder/data/_version.py b/src/plinder/data/_version.py deleted file mode 100644 index 2905a77d4..000000000 --- a/src/plinder/data/_version.py +++ /dev/null @@ -1,40 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -""" -Module for supplying version information. - -This module provides the function `_get_version()`, which gets the version if -either setuptools_scm or our package is installed, and returns "unknown" -otherwise. Getting the version from setuptools_scm is primarily useful for -Docker image building (where it doesn't make sense to make the host install our -package just to obtain the version information to pass to the image build -process) and for editable installs (where having setuptools_scm installed is -the only way to get accurate version information). - -When our package is installed, its version (the result of `get_version()`) can -be accessed as `plinder.__version__`. -""" - -import warnings - - -def _get_version() -> str: - try: - # Our first choice would be to get the version from setuptools_scm if it - # is installed (only way that works with editable installs) - from setuptools_scm import get_version as scm_get_version - - version: str = scm_get_version(root="../..", relative_to=__file__) - except (ImportError, LookupError): - from importlib.metadata import PackageNotFoundError - from importlib.metadata import version as importlib_version - - try: - # Our second choice is to try to get the version from importlib - version = importlib_version("plinder") - except PackageNotFoundError: - # We will land here if our package isn't actually installed - warnings.warn("Neither our package nor setuptools_scm are installed") - version = "unknown" - version = "unknown" - return version diff --git a/src/plinder/data/common/__init__.py b/src/plinder/data/annotations/__init__.py similarity index 100% rename from src/plinder/data/common/__init__.py rename to src/plinder/data/annotations/__init__.py diff --git a/src/plinder/data/annotations/affinity.py b/src/plinder/data/annotations/affinity.py new file mode 100644 index 000000000..3827d02a3 --- /dev/null +++ b/src/plinder/data/annotations/affinity.py @@ -0,0 +1,195 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Select an unambiguous BindingDB measurement for a receptor.""" + +from collections.abc import Collection, Mapping, Sequence +from pathlib import Path +from shutil import copyfile +from typing import Any + +import numpy as np +import pandas as pd + +from plinder.data.annotations.protein_utils import sequences_match_core + + +def candidate_map(candidates: pd.DataFrame) -> dict[str, list[dict[str, Any]]]: + """Index strict BindingDB candidates by reported PDB/ligand code.""" + by_key: dict[str, list[dict[str, Any]]] = {} + for key, target_sequence, endpoint, pchembl, count in candidates[ + ["pdbid_ligid", "target_sequence", "endpoint", "pchembl", "count"] + ].itertuples(index=False, name=None): + by_key.setdefault(key, []).append( + { + "target_sequence": target_sequence, + "endpoint": endpoint, + "pchembl": pchembl, + "count": count, + } + ) + return by_key + + +def matched_affinity( + candidates: Sequence[Mapping[str, Any]], receptor_seqres: Mapping[str, str] +) -> tuple[float, str, int] | None: + """Return pKi/pKd, endpoint, and measurement count for one target match. + + Candidates have already passed the within-target assay/qualifier checks. + A missing receptor sequence or multiple matching target sequences is + ambiguous, so neither produces a scalar affinity. + """ + if not receptor_seqres: + return None + matching = [ + candidate + for candidate in candidates + if candidate.get("target_sequence") + and any( + sequences_match_core(candidate["target_sequence"], sequence) + for sequence in receptor_seqres.values() + ) + ] + if len(matching) != 1: + return None + candidate = matching[0] + return ( + float(candidate["pchembl"]), + str(candidate["endpoint"]), + int(candidate["count"]), + ) + + +def build_ligand_affinity_table( + annotation_path: Path, + entry_chains_path: Path, + candidates_path: Path, + *, + pdb_ids: Collection[str] | None = None, +) -> pd.DataFrame: + """Assign BindingDB candidates to ligands using their receptor chains. + + A BindingDB PDB/CCD cross-reference alone is not sufficient evidence for + the scalar value. Unmatched or ambiguous ligands retain null values here. + """ + filters = [("entry_pdb_id", "in", sorted(pdb_ids))] if pdb_ids is not None else None + annotations = pd.read_parquet( + annotation_path, + columns=[ + "ligand_id", + "system_id", + "entry_pdb_id", + "ligand_ccd_code", + "ligand_protein_chains_asym_id", + ], + filters=filters, + ) + chains = pd.read_parquet( + entry_chains_path, + columns=["entry_pdb_id", "chain_asym_id", "chain_sequence"], + filters=filters, + ) + sequence_by_chain = { + (pdb_id, asym_id): sequence + for pdb_id, asym_id, sequence in chains.itertuples(index=False, name=None) + if isinstance(sequence, str) and sequence + } + candidates_by_key = candidate_map(pd.read_parquet(candidates_path)) + + values: list[tuple[float | None, str | None, int | None]] = [] + for _, _, pdb_id, ccd_code, receptor_chains in annotations.itertuples( + index=False, name=None + ): + key = f"{pdb_id}_{ccd_code}".upper() + receptor_seqres = {} + if isinstance(receptor_chains, (list, tuple, np.ndarray)): + for chain in receptor_chains: + sequence = sequence_by_chain.get( + (pdb_id, chain.split(".", maxsplit=1)[-1]) + ) + if sequence: + receptor_seqres[chain] = sequence + values.append( + matched_affinity(candidates_by_key.get(key, []), receptor_seqres) + or (None, None, None) + ) + result = annotations[["ligand_id", "system_id"]].copy() + affinity_columns = [ + "ligand_binding_affinity", + "ligand_binding_affinity_endpoint", + "ligand_binding_affinity_measurement_count", + ] + result[affinity_columns] = pd.DataFrame( + values, index=result.index, columns=affinity_columns + ) + result["ligand_binding_affinity"] = result["ligand_binding_affinity"].astype(float) + result["ligand_binding_affinity_endpoint"] = result[ + "ligand_binding_affinity_endpoint" + ].astype("string") + result["ligand_binding_affinity_measurement_count"] = result[ + "ligand_binding_affinity_measurement_count" + ].astype("Int64") + result["system_has_binding_affinity"] = ( + result.groupby("system_id")["ligand_binding_affinity"].transform("count").gt(0) + ) + return result.drop(columns="system_id") + + +def publish_affinity_tables( + data_dir: Path, + *, + affinity_dir: Path | None = None, + base_dir: Path | None = None, + changed_pdb_ids: Collection[str] = (), + removed_pdb_ids: Collection[str] = (), +) -> None: + """Write corrected ligand values and source measurements beside the index.""" + affinity_dir = affinity_dir or data_dir / "dbs" / "affinity" + index_dir = data_dir / "index" + index_dir.mkdir(parents=True, exist_ok=True) + ligand_path = index_dir / "ligand_affinity.parquet" + records_path = index_dir / "bindingdb_measurements.parquet" + ligand_tmp = ligand_path.with_suffix(".parquet.tmp") + records_tmp = records_path.with_suffix(".parquet.tmp") + try: + if base_dir is None: + values = build_ligand_affinity_table( + index_dir / "annotation_table.parquet", + index_dir / "entry_chains.parquet", + affinity_dir / "candidates.parquet", + ) + else: + old = pd.read_parquet(base_dir / "index/ligand_affinity.parquet") + if removed_pdb_ids: + removed_ligands = pd.read_parquet( + base_dir / "index/annotation_table.parquet", + columns=["ligand_id"], + filters=[("entry_pdb_id", "in", sorted(removed_pdb_ids))], + )["ligand_id"] + old = old.loc[~old["ligand_id"].isin(removed_ligands)] + new = ( + build_ligand_affinity_table( + index_dir / "annotation_table.parquet", + index_dir / "entry_chains.parquet", + affinity_dir / "candidates.parquet", + pdb_ids=changed_pdb_ids, + ) + if changed_pdb_ids + else old.iloc[:0] + ) + ligand_ids = pd.read_parquet( + index_dir / "annotation_table.parquet", columns=["ligand_id"] + )["ligand_id"] + values = ( + pd.concat([old, new], ignore_index=True) + .set_index("ligand_id", verify_integrity=True) + .loc[ligand_ids] + .reset_index() + ) + values.to_parquet(ligand_tmp, index=False) + copyfile(affinity_dir / "measurements.parquet", records_tmp) + ligand_tmp.replace(ligand_path) + records_tmp.replace(records_path) + finally: + ligand_tmp.unlink(missing_ok=True) + records_tmp.unlink(missing_ok=True) diff --git a/src/plinder/data/annotations/aggregate_annotations.py b/src/plinder/data/annotations/aggregate_annotations.py new file mode 100644 index 000000000..5ff69edae --- /dev/null +++ b/src/plinder/data/annotations/aggregate_annotations.py @@ -0,0 +1,3100 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import gzip +import re +import shutil +import typing as ty +from collections import Counter, defaultdict +from dataclasses import dataclass, replace +from functools import cached_property +from itertools import combinations +from pathlib import Path + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +import pandas as pd +from biotite.file import DeserializationError, InvalidFileError +from biotite.structure import filter_heavy +from pydantic import BeforeValidator, Field, PrivateAttr +from rdkit import RDLogger + +from plinder.core.utils.log import setup_logger +from plinder.data.annotations.cif_utils import ( + build_biounit, + get_chain_external_mappings, + get_entry_info, + get_entry_ph_range, + get_entry_taxonomy, + get_label_asym_sequences, + get_ligand_of_interest, + get_model_count, + get_structure_with_altloc, + remove_nonphysical_bonds, +) +from plinder.data.annotations.cif_utils import ( + select_assembly_ids as _selected_assembly_ids, +) +from plinder.data.annotations.contact_areas import ( + chain_pair_contact_areas, + tessellation_atom_mask, +) +from plinder.data.annotations.get_ligand_validation import ( + EntryValidation, + ResidueListValidation, + ResidueValidationThresholds, +) +from plinder.data.annotations.interaction_utils import ( + get_covalent_connections, + get_symmetry_mate_contacts, +) +from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + ProteinChainContacts, + ProteinInterface, + detect_protein_interfaces, + find_protein_chain_contacts, +) +from plinder.data.annotations.ligand_utils import ( + BiounitSpatialIndex, + Ligand, + get_artifact_codes, + get_water_chain_ids, + is_known_artifact_ligand, + validate_chain_residue, +) +from plinder.data.annotations.protein_utils import ( + Chain, + UnobservedAtom, + _is_polynucleotide, + _is_polypeptide, + detect_ligand_chains, + detect_ligand_chains_from_cif, + get_atom_site_author_ids, + get_modified_residues, + get_receptor_type, + get_unobserved_atoms, +) +from plinder.data.annotations.save_utils import save_ligands +from plinder.data.annotations.utils import ( + DocBaseModel, + description_excluded_from_flat_export, +) + +LOG = setup_logger(__name__) +RDLogger.DisableLog("rdApp.*") +SymmetryMateContacts = ty.Annotated[ + dict[tuple[str, int], dict[tuple[str, int], dict[int, set[int]]]], + BeforeValidator(validate_chain_residue), + Field(default_factory=dict), +] +CUSTOM_STRUCTURE_MODES = ("as_is", "pdb") +ENTRY_VALIDATION_COLUMNS = ( + *(f"entry_validation_{name}" for name in EntryValidation.model_fields), + "entry_validation_r_minus_rfree", + "entry_pass_validation_criteria", +) + + +def _require_mmcif_path(path: Path) -> Path: + """Reject legacy PDB files and unrelated structure formats.""" + path = Path(path) + name = path.name.lower() + if not name.endswith((".cif", ".cif.gz", ".mmcif", ".mmcif.gz")): + raise ValueError( + f"custom structures must be mmCIF files (.cif/.mmcif, optionally " + f"gzip-compressed), not {path.name!r}" + ) + return path + + +def _chain_type_from_coordinates(atoms: struc.AtomArray) -> str: + """Identify standard polymer chains when entity metadata is absent.""" + if np.all(struc.filter_solvent(atoms)): + return "water" + residue_starts = struc.get_residue_starts(atoms, add_exclusive_stop=True) + if len(residue_starts) < 2: + return "non-polymer" + protein_residues = 0 + nucleotide_residues = 0 + dna_residues = 0 + rna_residues = 0 + ambiguous_nucleotide_residues = 0 + for start, stop in zip(residue_starts[:-1], residue_starts[1:]): + residue = atoms[start:stop] + atom_names = set(residue.atom_name.astype(str)) + if np.any(struc.filter_amino_acids(residue)) or { + "N", + "CA", + "C", + }.issubset(atom_names): + protein_residues += 1 + if np.any(struc.filter_nucleotides(residue)): + nucleotide_residues += 1 + residue_name = str(residue.res_name[0]).upper() + if residue_name in {"DA", "DC", "DG", "DT", "DU", "DI"}: + dna_residues += 1 + elif residue_name in {"A", "C", "G", "U", "I"} or atom_names.intersection( + { + "O2'", + "O2*", + } + ): + rna_residues += 1 + else: + ambiguous_nucleotide_residues += 1 + residue_count = len(residue_starts) - 1 + if protein_residues == residue_count: + return "polypeptide(L)" + if nucleotide_residues == residue_count: + if dna_residues and not rna_residues and not ambiguous_nucleotide_residues: + return "polydeoxyribonucleotide" + if rna_residues and not dna_residues and not ambiguous_nucleotide_residues: + return "polyribonucleotide" + # Mixed or modified nucleotides without a decisive sugar marker must + # not be mislabeled as pure RNA. The hybrid type keeps both receptor + # classes visible downstream. + return "polydeoxyribonucleotide/polyribonucleotide hybrid" + return "non-polymer" + + +def _sequence_from_coordinates(atoms: struc.AtomArray) -> str: + """Return the resolved polymer sequence, or an empty string on ambiguity.""" + try: + sequences, _ = struc.to_sequence(atoms, allow_hetero=True) + except (IndexError, TypeError, ValueError, struc.BadStructureError): + return "" + return str(sequences[0]) if len(sequences) == 1 else "" + + +class _LigandChainClasses(ty.NamedTuple): + """Ligand-like asym IDs split by how ingest treats them. + + Monoatomic ions and known artifacts are deferred: they only become + ligands when they connect to a proper primary ligand's pocket. + """ + + monoatomic_ion_asym_ids: set[str] + known_artifact_asym_ids: set[str] + primary_asym_ids: set[str] + + +def remove_alphabets(x: str) -> int: + """Turn alphanumeric to integer + + Parameters + ---------- + x : str + Alphanumeric string + + Returns + ------- + int + """ + + return int(re.sub("[^0-9]", "", str(x))) + + +@dataclass +class QualityCriteria: + max_entry_resolution: float = 3.5 + max_entry_r: float = 0.4 + max_entry_rfree: float = 0.45 + max_entry_r_minus_rfree: float = 0.05 + ligand_max_num_unresolved_heavy_atoms: int = 0 + ligand_max_alt_count: int = 1 + ligand_min_average_occupancy: float = 0.8 + ligand_min_average_rscc: float = 0.8 + ligand_max_average_rsr: float = 0.3 + ligand_max_percent_outliers_clashes: float = 0 + ligand_max_fraction_atoms_with_crystal_contacts: float = 0 + pocket_max_num_unresolved_heavy_atoms: int = 0 + pocket_max_alt_count: int = 1 + pocket_min_average_occupancy: float = 0.8 + pocket_min_average_rscc: float = 0.8 + pocket_max_average_rsr: float = 0.3 + pocket_max_percent_outliers_clashes: int = 100 + + +class System(DocBaseModel): + pdb_id: str = Field(description="[EXCLUDE] PDB ID") + biounit_id: str = Field(description="Biounit ID") + id_legacy: str = Field( + default="", + description="Historical system ID using global assembly-operation chain instances", + ) + ligands: list[Ligand] = Field(description="[EXCLUDE] List of Ligands in a systems") + receptor_type: str = Field( + description=( + "Receptor polymer composition: protein, DNA, RNA, other, or a " + "+-joined combination" + ) + ) + ligand_validation: ResidueListValidation | None = Field( + default=None, + description="[EXCLUDE] Validation object for the ligand residues in the system", + ) + pocket_validation: ResidueListValidation | None = Field( + default=None, + description="[EXCLUDE] Validation object for the system's pocket residues", + ) + pass_criteria: bool | None = Field( + default=None, description="Whether the system passes validation criteria" + ) # TODO: remove as attribute and have as function + + """ + This class defines a system which includes a protein-ligand complex + and its neighboring ligands and receptor residues + + """ + + @classmethod + def document_properties( + cls, prefix: str + ) -> ty.Generator[tuple[str, str | None, str], ty.Any, ty.Any]: + """Describe model fields plus the flat columns emitted by ``format()``.""" + yield from super().document_properties(prefix) + yield ( + f"{prefix}_water_residues", + "list[str]", + "Interacting water residues encoded as ._", + ) + for mapping_name in ("CATH", "Pfam", "SCOP2", "SCOP2B", "UniProt"): + yield ( + f"{prefix}_pocket_{mapping_name}", + "str", + f"Most frequent {mapping_name} mapping among pocket residues", + ) + + def proper_ligands(self) -> list[Ligand]: + return [ligand for ligand in self.ligands if ligand.is_proper] + + @cached_property + def protein_chains_asym_id(self) -> list[str]: + """ + Interacting receptor chains (protein or nucleic acid) of the system. + + The historical property name is retained in the annotation schema. + """ + return sorted( + set( + chain + for ligand in self.ligands + for chain in ligand.protein_chains_asym_id + ) + ) + + @cached_property + def id_no_biounit(self) -> str: + """ + ID of the system without the biounit + """ + return "__".join( + [ + self.pdb_id, + "_".join( + x.split(".", maxsplit=1)[1] for x in self.protein_chains_asym_id + ), + "_".join(x.split(".", maxsplit=1)[1] for x in self.ligand_chains), + ] + ) + + @cached_property + def ligand_chains(self) -> list[str]: + """ + Ligand chains of the system + """ + return [f"{ligand.instance}.{ligand.asym_id}" for ligand in self.ligands] + + @cached_property + def num_pocket_residues(self) -> int: + """ + Number of pocket residues of the system + """ + pocket_residues = set() + for ligand in self.ligands: + ligand_pocket_residues = ligand.pocket_residues + for chain in ligand_pocket_residues: + pocket_residues |= set( + (chain, residue) for residue in ligand_pocket_residues[chain] + ) + return len(pocket_residues) + + @cached_property + def proper_num_pocket_residues(self) -> int: + """ + Number of pocket residues of the system excluding ions and artifacts + """ + pocket_residues = set() + for chain in self.pocket_residues: + for residue in self.pocket_residues[chain]: + pocket_residues.add((chain, residue)) + return len(pocket_residues) + + @cached_property + def num_interactions(self) -> int: + """ + Number of interactions of the system + """ + return sum(l.num_interactions for l in self.ligands) + + @cached_property + def proper_num_interactions(self) -> int: + """ + Number of interactions of the system excluding ions and artifacts + """ + return sum(l.num_interactions for l in self.proper_ligands()) + + @cached_property + def num_unique_interactions(self) -> int: + """ + Number of unique interactions of the system + """ + return sum(l.num_unique_interactions for l in self.ligands) + + @cached_property + def proper_num_unique_interactions(self) -> int: + """ + Number of unique interactions of the system excluding ions and artifacts + """ + return sum(l.num_unique_interactions for l in self.proper_ligands()) + + @cached_property + def num_covalent_ligands(self) -> int: + """ + Number of covalent ligands of the system + """ + return sum(ligand.is_covalent for ligand in self.ligands) + + @cached_property + def proper_num_covalent_ligands(self) -> int: + """ + Number of covalent ligands of the system excluding ions and artifacts + """ + return sum(ligand.is_covalent for ligand in self.proper_ligands()) + + @cached_property + def id(self) -> str: + """ + ID of the system + """ + return "__".join( + [ + self.pdb_id, + self.biounit_id, + "_".join(self.protein_chains_asym_id), + "_".join(self.ligand_chains), + ] + ) + + @cached_property + def system_type(self) -> str: + """ + Type of the system (one of: holo, ion, artifact) + """ + if any(not l.is_ion and not l.is_artifact for l in self.ligands): + return "holo" + elif any(l.is_ion for l in self.ligands): + return "ion" + else: + return "artifact" + + @cached_property + def has_binding_affinity(self) -> bool: + """ + Whether any ligand in the system has a binding affinity from BindingDB + """ + return any(l.binding_affinity is not None for l in self.ligands) + + @cached_property + def pocket_residues(self) -> dict[str, dict[int, str]]: + """[EXCLUDE] Pockets residues of the system""" + all_residues: dict[str, dict[int, str]] = defaultdict(dict) + for ligand in self.ligands: + if not ligand.is_proper: + continue + ligand_pocket_residues = ligand.pocket_residues + for chain in ligand_pocket_residues: + all_residues[chain].update(ligand_pocket_residues[chain]) + return all_residues + + @cached_property + def interactions(self) -> dict[str, dict[int, list[str]]]: + """[EXCLUDE] Interactions of the system""" + all_interactions: dict[str, dict[int, list[str]]] = defaultdict( + lambda: defaultdict(list) + ) + for ligand in self.ligands: + if not ligand.is_proper: + continue + for chain in ligand.interactions: + for residue in ligand.interactions[chain]: + all_interactions[chain][residue].extend( + ligand.interactions[chain][residue] + ) + return all_interactions + + @cached_property + def interactions_counter(self) -> dict[str, dict[int, ty.Counter[str]]]: + """[EXCLUDE] Counter of interactions of the system""" + interactions_counter: dict[str, dict[int, ty.Counter[str]]] = {} + for chain in self.interactions: + interactions_counter[chain] = {} + for residue in self.interactions[chain]: + interactions_counter[chain][residue] = Counter( + self.interactions[chain][residue] + ) + return interactions_counter + + def format_chains( + self, + chain_type: str, + chains: dict[str, Chain], + sub_chains: list[str] | None = None, + ) -> dict[str, ty.Any]: + if sub_chains is None: + if chain_type == "protein": + sub_chains = self.protein_chains_asym_id + elif chain_type == "ligand": + sub_chains = self.ligand_chains + else: + raise ValueError(f"chain_type={chain_type} requires sub_chains") + sub_chain_list = [ch.split(".", maxsplit=1) for ch in sub_chains] + + sub_chains_data = [ + chains[c].format(int(instance)) for instance, c in sub_chain_list + ] + if chain_type == "other": + for sub_chain, (_, asym_id) in zip(sub_chains_data, sub_chain_list): + sub_chain["chain_type"] = chains[asym_id].chain_type_str + + if len(sub_chains_data) == 0: + return {} + data: dict[str, list[ty.Any]] = defaultdict(list) + for sub_chain in sub_chains_data: + for key in sub_chain: + data[f"system_{chain_type}_chains_{key}"].append(sub_chain[key]) + return data + + @cached_property + def num_protein_chains(self) -> int: + """ + Number of interacting receptor chains of the system. + """ + return len(self.protein_chains_asym_id) + + @cached_property + def proper_num_protein_chains(self) -> int: + """ + Number of interacting receptor chains excluding ions and artifacts. + """ + return len( + set( + chain + for ligand in self.proper_ligands() + for chain in ligand.protein_chains_asym_id + ) + ) + + @cached_property + def num_ligand_chains(self) -> int: + """ + Number of ligand chains of the system + """ + return len(self.ligands) + + @cached_property + def proper_num_ligand_chains(self) -> int: + """ + Number of ligand chains of the system excluding ions and artifacts + """ + return len(self.proper_ligands()) + + def format_validation( + self, entry_pass_criteria: bool | None, criteria: QualityCriteria + ) -> dict[str, ty.Any]: + data = {} + if self.ligand_validation: + ligand_validation = self.ligand_validation.format() + data.update({f"system_ligand_{k}": v for k, v in ligand_validation.items()}) + if self.pocket_validation: + pocket_validation = self.pocket_validation.format() + data.update({f"system_pocket_{k}": v for k, v in pocket_validation.items()}) + if ( + self.pocket_validation is None + or self.ligand_validation is None + or entry_pass_criteria is None + or not entry_pass_criteria + or data["system_ligand_validation_max_alt_count"] is None + or data["system_ligand_validation_average_occupancy"] is None + or data["system_ligand_validation_average_rscc"] is None + or data["system_ligand_validation_average_rsr"] is None + or data["system_ligand_validation_percent_outliers_clashes"] is None + or data["system_pocket_validation_num_unresolved_heavy_atoms"] is None + or data["system_pocket_validation_max_alt_count"] is None + or data["system_pocket_validation_average_occupancy"] is None + or data["system_pocket_validation_average_rscc"] is None + or data["system_pocket_validation_average_rsr"] is None + or data["system_pocket_validation_percent_outliers_clashes"] is None + ): + self.pass_criteria = False + else: + """ + Quality criteria for the system + """ + quality = [ + # LIGAND + self.num_unresolved_heavy_atoms is not None + and self.num_unresolved_heavy_atoms + <= self.num_covalent_ligands + + criteria.ligand_max_num_unresolved_heavy_atoms, + data["system_ligand_validation_max_alt_count"] + <= criteria.ligand_max_alt_count, + data["system_ligand_validation_average_occupancy"] + >= criteria.ligand_min_average_occupancy, + data["system_ligand_validation_average_rscc"] + >= criteria.ligand_min_average_rscc, + data["system_ligand_validation_average_rsr"] + <= criteria.ligand_max_average_rsr, + data["system_ligand_validation_percent_outliers_clashes"] + <= criteria.ligand_max_percent_outliers_clashes, + self.fraction_atoms_with_crystal_contacts is not None + and self.fraction_atoms_with_crystal_contacts + <= criteria.ligand_max_fraction_atoms_with_crystal_contacts, + # POCKET + data["system_pocket_validation_num_unresolved_heavy_atoms"] + <= criteria.pocket_max_num_unresolved_heavy_atoms, + data["system_pocket_validation_max_alt_count"] + <= criteria.pocket_max_alt_count, + data["system_pocket_validation_average_occupancy"] + >= criteria.pocket_min_average_occupancy, + data["system_pocket_validation_average_rscc"] + >= criteria.pocket_min_average_rscc, + data["system_pocket_validation_average_rsr"] + <= criteria.pocket_max_average_rsr, + data["system_pocket_validation_percent_outliers_clashes"] + <= criteria.pocket_max_percent_outliers_clashes, + ] + self.pass_criteria = all(quality) + data["system_pass_validation_criteria"] = self.pass_criteria + return data + + def format( + self, + chains: dict[str, Chain], + entry_pass_criteria: bool | None, + criteria: QualityCriteria = QualityCriteria(), + ) -> dict[str, ty.Any]: + data: dict[str, ty.Any] = defaultdict(str) + for field, (description, _) in self.get_descriptions_and_types().items(): + if description_excluded_from_flat_export(description): + continue + if not field.startswith("system_"): + name = f"system_{field}" + else: + name = field + data[name] = getattr(self, field) + + pocket_mapping = self.get_pocket_domains(chains) + for mapping in pocket_mapping: + data[f"system_pocket_{mapping}"] = pocket_mapping[mapping] + data.update(self.format_validation(entry_pass_criteria, criteria)) + for chain_type in ["protein", "ligand"]: + data.update(self.format_chains(chain_type, chains)) + data["system_water_residues"] = sorted( + f"{chain_id}_{residue_number}" + for chain_id, residue_numbers in self.waters.items() + for residue_number in set(residue_numbers) + ) + return data + + @cached_property + def waters(self) -> dict[str, list[int]]: + """[EXCLUDE] Waters interacting with any of the ligands in the system""" + waters: dict[str, list[int]] = defaultdict(list) + for ligand in self.ligands: + for chain in ligand.waters: + waters[chain] += ligand.waters[chain] + return waters + + def select_waters(self) -> str: + query = [] + for chain in self.waters: + chain_query = " or ".join(f"rnum={resnum}" for resnum in self.waters[chain]) + query.append(f"(chain='{chain}' and ({chain_query}))") + return " or ".join(query) + + @cached_property + def num_crystal_contacted_residues(self) -> int: + """ + Number of residues from other symmetry mates which are in contact with any ligand in the system. + """ + residues = set() + for ligand in self.ligands: + residues |= set(ligand.crystal_contacts.keys()) + return len(residues) + + @cached_property + def num_atoms_with_crystal_contacts(self) -> int: + """ + Number of atoms in the system ligands which are in contact with residues from other symmetry mates. + """ + return sum(ligand.num_atoms_with_crystal_contacts for ligand in self.ligands) + + @cached_property + def num_heavy_atoms(self) -> int | None: + """ + Number of heavy atoms in the system ligands + """ + if any(ligand.num_heavy_atoms is None for ligand in self.ligands): + return None + return sum( + ligand.num_heavy_atoms + for ligand in self.ligands + if ligand.num_heavy_atoms is not None + ) + + @cached_property + def num_resolved_heavy_atoms(self) -> int | None: + """ + Number of resolved heavy atoms in the system ligands + """ + if any(ligand.num_resolved_heavy_atoms is None for ligand in self.ligands): + return None + return sum( + ligand.num_resolved_heavy_atoms + for ligand in self.ligands + if ligand.num_resolved_heavy_atoms is not None + ) + + @cached_property + def ligand_max_qed(self) -> float: + """ + Maximum QED of the system ligands + """ + return max( + ligand.qed if ligand.qed is not None else -1.0 for ligand in self.ligands + ) + + @cached_property + def ligand_max_molecular_weight(self) -> float: + """ + Maximum molecular weight of the system ligands + """ + max_vals = [ + ligand.molecular_weight if ligand.molecular_weight is not None else -1.0 + for ligand in self.ligands + if ligand.molecular_weight is not None + ] + if len(max_vals): + return max(max_vals) + else: + return 1 + + @cached_property + def proper_ligand_max_molecular_weight(self) -> float: + """ + Maximum molecular weight of the system ligands excluding ions and artifacts + """ + ligands = self.proper_ligands() + if len(ligands) == 0: + return -1.0 + weights = [ + ligand.molecular_weight if ligand.molecular_weight is not None else -1.0 + for ligand in ligands + ] + return max(weights) + + @cached_property + def num_unresolved_heavy_atoms(self) -> int | None: + """ + Number of unresolved heavy atoms in the system ligands + """ + if any(ligand.num_unresolved_heavy_atoms is None for ligand in self.ligands): + return None + return sum( + ligand.num_unresolved_heavy_atoms + for ligand in self.ligands + if ligand.num_unresolved_heavy_atoms is not None + ) + + @cached_property + def fraction_atoms_with_crystal_contacts(self) -> float | None: + """ + Fraction of atoms in the system ligands which are in contact with residues from other symmetry mates. + """ + if not self.num_heavy_atoms: + return None + return self.num_atoms_with_crystal_contacts / self.num_heavy_atoms + + def selection(self, include_waters: bool = True) -> str: + ligand_selection = " or ".join( + f"({ligand.selection})" for ligand in self.ligands + ) + protein_selection = " or ".join( + f"(cname='{chain}')" for chain in self.protein_chains_asym_id + ) + selection = f"({ligand_selection}) or ({protein_selection})" + if include_waters and len(self.waters): + selection += f" or {self.select_waters()}" + return selection + + def set_validation( + self, + chains: dict[str, Chain], + thresholds: ResidueValidationThresholds = ResidueValidationThresholds(), + ) -> None: + self.ligand_validation = ResidueListValidation.from_residues( + [ + chains[c.split(".", maxsplit=1)[1]].residues[r].validation + for c in self.ligand_chains + for r in chains[c.split(".", maxsplit=1)[1]].residues + ], + thresholds, + ) + self.pocket_validation = ResidueListValidation.from_residues( + [ + chains[c.split(".", maxsplit=1)[1]].residues[r].validation + for c in self.pocket_residues + for r in self.pocket_residues[c] + ], + thresholds, + ) + + def get_pocket_domains(self, chains_dict: dict[str, Chain]) -> dict[str, str]: + pocket_mapping: dict[str, dict[str, int]] = defaultdict( + lambda: defaultdict(int) + ) + for ( + neighboring_chain, + neighboring_residues_list, + ) in self.pocket_residues.items(): + neighboring_chain = neighboring_chain.split(".", maxsplit=1)[-1] + neighboring_residues_set = {int(i) for i in neighboring_residues_list} + for mapping_name in chains_dict[neighboring_chain].mappings: + if mapping_name == "BIRD": + continue + for domain in chains_dict[neighboring_chain].mappings[mapping_name]: + unrolled_v = { + tuple(range(*[remove_alphabets(j) for j in i])) + for i in chains_dict[neighboring_chain].mappings[mapping_name][ + domain + ] + if i is not None + } + unrolled_v_2 = {j for i in unrolled_v for j in i} + intersection = neighboring_residues_set.intersection(unrolled_v_2) + if len(intersection) > 0: + pocket_mapping[mapping_name][domain] += len(intersection) + result = {} + for k, values in pocket_mapping.items(): + result[k] = sorted(values.items(), key=lambda x: x[1], reverse=True)[0][0] + return result + + +class Entry(DocBaseModel): + _ligand_contacts_requested: bool = PrivateAttr(default=False) + _protein_contacts_requested: bool = PrivateAttr(default=False) + # SUBJECT OF INVESTIGATION comp_ids; None when the category is absent + _subject_of_investigation_comp_ids: frozenset[str] | None = PrivateAttr( + default=None + ) + # asym -> pdbx_unobs_or_zero_occ_atoms rows; None when the category is absent + _unobserved_atom_records: dict[str, list[UnobservedAtom]] | None = PrivateAttr( + default=None + ) + + pdb_id: str = Field( + default_factory=str, + description="RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html", + ) + release_date: str = Field( + default_factory=str, + description="RCSB structure release date. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_database_PDB_rev.date_original.html", + ) + oligomeric_state: str | None = Field( + default_factory=str, + description="Author's provided description of quaternary structure in RCSB. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly.oligomeric_details.html", + ) + determination_method: str | None = Field( + default_factory=str, + description="RCSB method of structure determination. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html", + ) + keywords: str | None = Field( + default_factory=str, + description="RCSB keywords describing the structure. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_keywords.pdbx_keywords.html", + ) + pH: str | None = Field( + default_factory=str, + description="pH at which structure is solved. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl_crystal_grow.pH.html", + ) + pH_min: float | None = Field( + default=None, + description="Lowest crystallization pH parsed from _exptl_crystal_grow (pH, pdbx_pH_range, or pdbx_details); null when none parses", + ) + pH_max: float | None = Field( + default=None, + description="Highest crystallization pH parsed from _exptl_crystal_grow (pH, pdbx_pH_range, or pdbx_details); null when none parses", + ) + resolution: float | None = Field( + default_factory=float, + description="RCSB structure resolution. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html", + ) + has_ligand_of_interest: bool | None = Field( + default=None, + description="Depositor flag _pdbx_entry_details.has_ligand_of_interest (Y true, N false); null when absent, i.e. for most entries deposited before ~2019", + ) + source_taxonomy_ids: list[int] = Field( + default_factory=list, + description="Distinct NCBI taxonomy IDs of the deposited entities' source organisms", + ) + source_organism_names: list[str] = Field( + default_factory=list, + description="Distinct scientific names of the deposited entities' source organisms", + ) + host_taxonomy_ids: list[int] = Field( + default_factory=list, + description="Distinct NCBI taxonomy IDs of recombinant expression hosts", + ) + host_organism_names: list[str] = Field( + default_factory=list, + description="Distinct scientific names of recombinant expression hosts", + ) + chains: dict[str, Chain] = Field( + default_factory=dict, + description="[EXCLUDE] Chains dictionary with chain name mapped to chain object", + ) + ligand_like_chains: dict[str, str] = Field( + default_factory=dict, + description="[EXCLUDE] Chain: chain type for other ligand-like chains in the entry", + ) + systems: dict[str, System] = Field( + default_factory=dict, + description="[EXCLUDE] System dictionary with system id mapped to system object", + ) + interfaces: list[ProteinInterface] = Field( + default_factory=list, + description="[EXCLUDE] Protein-chain interfaces across deposited assemblies", + ) + covalent_bonds: dict[str, list[tuple[str, str]]] = Field( + default_factory=dict, + description="[EXCLUDE] All covalent interactions in the entry as defined by mmcif annotations. They types are separated by dictionary key and they include: " + + "covale: actual covalent linkage, metalc: other dative bond interactions like metal-ligand dative bond, " + + "hydrog: strong hydrogen bonding of nucleic acid. For the purpose of covalent annotations, we use only covale for downstream processing.", + ) + chain_to_seqres_noncanonical: dict[str, str] = Field( + default_factory=dict, + description="[EXCLUDE] entity_poly.pdbx_seq_one_letter_code per asym; modified residues as (CCD)", + ) + chain_to_seqres: dict[str, str] = Field( + default_factory=dict, + description="[EXCLUDE] Chain to sequence mapping", + ) + validation: EntryValidation | None = Field( + default=None, description="[EXCLUDE] Entry validation" + ) + pass_criteria: bool | None = Field( + default=None, description="Whether the entry passes validation criteria" + ) + water_chains: list[str] = Field( + default_factory=list, description="[EXCLUDE] Water chains in the entry" + ) + biounit_chain_ids: dict[str, list[str]] = Field( + default_factory=dict, + description="[EXCLUDE] Resolved biological-assembly chain instances by assembly ID", + ) + biounit_legacy_chain_ids: dict[str, dict[str, str]] = Field( + default_factory=dict, + description="[EXCLUDE] Canonical-to-historical chain instance IDs by assembly ID", + ) + biounit_ligand_contact_counts: dict[str, dict[str, dict[str, int]]] = Field( + default_factory=dict, + description=( + "[EXCLUDE] Counts of ion, artifact, and other ligand chains near " + "each biological-assembly receptor chain instance" + ), + ) + biounit_protein_contact_counts: dict[str, dict[str, int]] = Field( + default_factory=dict, + description=( + "[EXCLUDE] Number of other polypeptide chain instances contacting " + "each chain in a biological assembly" + ), + ) + failed_assembly_ids: list[str] = Field( + default_factory=list, + description="Biological-assembly IDs that could not be built; their " + "systems and interfaces are absent from this entry", + ) + failed_contact_area_biounit_ids: list[str] = Field( + default_factory=list, + description="[EXCLUDE] Biological-assembly IDs whose Voronota-LT tessellation " + "was skipped (too many atoms) or failed; their ligand and interface contact " + "areas are null.", + ) + symmetry_mate_contacts: SymmetryMateContacts = Field( + default_factory=dict, + description="[EXCLUDE] Symmetry mate contacts in the entry", + ) + + def prune( + self, + *, + clear_non_pocket_residues: bool = True, + load_for_scoring: bool = True, + max_protein_chains: int = 5, + max_ligand_chains: int = 5, + ) -> Entry: + """ + Update an entry in place to reduce memory footprint and discard + unuseful systems for downstream processing. + + Parameters + ---------- + clear_non_pocket_residues : bool, default=True + remove residues not present in pockets + load_for_scoring : bool, default=True + remove systems that are not holo or have too many protein/ligand chains + max_protein_chains : int, default=5 + only keep systems with leq max_protein_chains + max_ligand_chains : int, default=5 + only keep systems with leq max_ligand_chains + + Returns + ------- + self : Entry + the updated entry + """ + if clear_non_pocket_residues: + self.clear_non_pocket_residues() + if load_for_scoring: + n_before = len(self.systems) + self.systems = { + s.id: s + for s in self.systems.values() + if s.system_type == "holo" + and len(s.protein_chains_asym_id) <= max_protein_chains + and len(s.ligand_chains) <= max_ligand_chains + } + n_dropped = n_before - len(self.systems) + if n_dropped: + LOG.info( + f"{self.pdb_id}: prune(load_for_scoring) dropped {n_dropped} " + f"of {n_before} systems (non-holo or exceeding " + f"{max_protein_chains} protein / {max_ligand_chains} ligand " + "chains)" + ) + return self + + def _populate_chains( + self, + atoms: struc.AtomArray, + block: pdbx.CIFBlock, + ) -> None: + """Set entry.chains and entry.water_chains from biotite data.""" + chain_starts = struc.get_chain_starts(atoms, add_exclusive_stop=True) + chain_segments: dict[str, list[tuple[int, int]]] = defaultdict(list) + for start, stop in zip(chain_starts[:-1], chain_starts[1:]): + chain_segments[str(atoms.chain_id[start])].append((int(start), int(stop))) + solvent_mask = struc.filter_solvent(atoms) + water_chains = { + chain_id + for chain_id, segments in chain_segments.items() + if all(bool(solvent_mask[start:stop].all()) for start, stop in segments) + } + entity_by_asym: dict[str, str] = {} + if "struct_asym" in block: + struct_asym = block["struct_asym"] + entity_by_asym = { + str(asym_id): str(entity_id) + for asym_id, entity_id in zip( + struct_asym["id"].as_array(), + struct_asym["entity_id"].as_array(), + ) + } + type_by_entity: dict[str, str] = {} + if "entity" in block: + entity = block["entity"] + type_by_entity.update( + { + str(entity_id): str(entity_type) + for entity_id, entity_type in zip( + entity["id"].as_array(), entity["type"].as_array() + ) + } + ) + if "entity_poly" in block: + entity_poly = block["entity_poly"] + type_by_entity.update( + { + str(entity_id): str(entity_type) + for entity_id, entity_type in zip( + entity_poly["entity_id"].as_array(), + entity_poly["type"].as_array(), + ) + } + ) + auth_id_by_asym, residue_author_ids_by_asym = get_atom_site_author_ids(block) + modified_residues_by_asym = get_modified_residues( + block, residue_author_ids_by_asym + ) + unobserved = get_unobserved_atoms(block) + self._unobserved_atom_records = None if unobserved is None else unobserved[1] + self.chains = {} + # Chain metadata does not use bonds. Temporarily detaching the global + # BondList prevents every small chain slice from scanning and + # reindexing the full entry bond graph. + bonds = atoms.bonds + atoms.bonds = None + try: + for chain_id in sorted(set(chain_segments) - water_chains): + segments = chain_segments[chain_id] + if len(segments) == 1: + start, stop = segments[0] + chain_atoms = atoms[start:stop] + else: + chain_atoms = struc.concatenate( + [atoms[start:stop] for start, stop in segments] + ) + entity_id = entity_by_asym.get(chain_id, "") + chain_type = type_by_entity.get(entity_id, "unknown") + if chain_type == "unknown": + chain_type = _chain_type_from_coordinates(chain_atoms) + if chain_id not in self.chain_to_seqres and ( + _is_polypeptide(chain_type) or _is_polynucleotide(chain_type) + ): + sequence = _sequence_from_coordinates(chain_atoms) + if sequence: + self.chain_to_seqres[chain_id] = sequence + self.chains[chain_id] = Chain.from_cif_data( + chain_id, + block, + chain_atoms, + len(self.chain_to_seqres.get(chain_id, "")), + entity_id=entity_id, + auth_id=auth_id_by_asym.get(chain_id), + chain_type_str=chain_type, + residue_author_ids=residue_author_ids_by_asym.get(chain_id, {}), + modified_residues=modified_residues_by_asym.get(chain_id), + unresolved_atoms=( + None if unobserved is None else unobserved[0].get(chain_id, {}) + ), + ) + finally: + atoms.bonds = bonds + + self.water_chains = sorted(water_chains) + + @staticmethod + def _clear_ligand_files(save_folder: Path | None, pdb_id: str) -> None: + """Remove ligand SDFs left by a prior annotation of this entry. + + Re-ingest must never merge newly retained ligands with SDFs left in + ``//ligand_files`` by an earlier run; clear the + directory up front so even an early no-system return leaves it empty. + """ + if save_folder is None: + return + ligand_dir = Path(save_folder) / pdb_id / "ligand_files" + if ligand_dir.exists(): + shutil.rmtree(ligand_dir) + + @staticmethod + def _load_clean_atoms( + cif_file_obj: pdbx.CIFFile, + *, + source: str, + no_bonds_error: str, + multimodel_note: str = "", + require_bonds: bool = True, + ) -> struc.AtomArray: + """Parse model 1 as a bond-clean, heavy-atom ``AtomArray``. + + Shared by both ingest paths so their structure loading and bond + handling cannot drift apart. Loads model 1 with altlocs and + ``include_bonds=True``, drops hydrogens, and prunes non-physical + bonds. + + Parameters + ---------- + cif_file_obj : pdbx.CIFFile + Parsed CIF (already bond-enriched for custom structures). + source : str + Structure label for the multi-model warning, e.g. + ``"PDB '1abc'"`` or ``"Custom CIF"``. + no_bonds_error : str + Message for the ``ValueError`` raised when biotite derives no + bonds despite ``include_bonds=True``. + multimodel_note : str, optional + Extra guidance appended to the multi-model warning. + require_bonds : bool, optional + Raise when biotite derives no bonds. Ligand ingest needs the bond + graph; interface-only and protein-only ingest tolerate its absence. + + Returns + ------- + struc.AtomArray + Heavy atoms of model 1 with a physical bond graph. + + Raises + ------ + ValueError + If ``require_bonds`` and biotite returns no bonds (``atoms.bonds is None``). + + Notes + ----- + ``use_author_fields=False`` keeps ligand-chain detection keyed on + label_seq_id, while ``auth_seq_id`` is loaded separately so author + residue numbers survive into :meth:`Chain.from_cif_data`. Only + model 1 is used; NMR ensembles and multi-sample predictions must be + processed one model at a time. + """ + n_models = get_model_count(cif_file_obj) + if n_models > 1: + LOG.warning( + f"{source} has {n_models} models โ€” using model 1 only.{multimodel_note}" + ) + atoms = get_structure_with_altloc( + cif_file_obj, + model=1, + use_author_fields=False, + include_bonds=True, + extra_fields=["auth_seq_id"], + ) + atoms = atoms[filter_heavy(atoms)] + if atoms.bonds is None and require_bonds: + raise ValueError(no_bonds_error) + remove_nonphysical_bonds(atoms) + return atoms + + def _finalize( + self, + ligands: dict[str, Ligand], + atoms: struc.AtomArray, + *, + save_folder: Path | None = None, + min_shared_pocket_members: int = 3, + cif_file_obj: pdbx.CIFFile | None = None, + symmetry_mate_contact_threshold: float = 5.0, + include_ligands: bool = True, + ) -> None: + """Set systems, label crystal contacts and chains, and save ligand SDFs. + + The shared tail of both ingest paths. + + Parameters + ---------- + ligands : dict[str, Ligand] + Candidate ligands collected across all biounits. + atoms : struc.AtomArray + Heavy-atom model used to write the ligand SDFs. + save_folder : Path | None, optional + Root for canonical ASU ligand SDFs; ``None`` skips saving. + cif_file_obj : pdbx.CIFFile | None, optional + Parsed CIF used for crystal-contact detection; ``None`` skips it. + symmetry_mate_contact_threshold : float, optional + Distance (ร…) for symmetry-mate contacts. + include_ligands : bool, optional + Build ligand systems and write their SDFs. Interface-only and + protein-only ingest skip both but still label the chains. + + Notes + ----- + Crystal contacts are computed only when ``cif_file_obj`` is given + (deposited structures with crystallographic symmetry) and only for + ligands that ended up in a system; custom/predicted CIFs pass + ``None`` to skip that step. One SDF is written per retained ligand, + keyed by its primary asym and spanning every member chain, so + covalently-linked ligand chains are saved as a single molecule. + """ + if include_ligands: + self.set_systems( + ligands, min_shared_pocket_members=min_shared_pocket_members + ) + if self.systems and cif_file_obj is not None: + self.symmetry_mate_contacts = get_symmetry_mate_contacts( + cif_file_obj, + symmetry_mate_contact_threshold, + ) + if self.symmetry_mate_contacts: + for system in self.systems.values(): + for ligand in system.ligands: + ligand.label_crystal_contacts(self.symmetry_mate_contacts) + self.label_chains() + retained_ligand_chain_groups = { + ligand.asym_id: ligand.member_asym_ids + for system in self.systems.values() + for ligand in system.ligands + } + if include_ligands and save_folder is not None and retained_ligand_chain_groups: + save_ligands( + atoms, + retained_ligand_chain_groups, + save_folder / self.pdb_id / "ligand_files", + ) + + def _collect_ligands_from_biounit( + self, + biounit: struc.AtomArray, + biounit_id: str, + interaction_search_threshold: float, + neighboring_residue_threshold: float, + neighboring_ligand_threshold: float, + data_dir: Path | None, + ligand_smiles_dict: dict[str, str] | None = None, + ligand_ccd_code_dict: dict[str, str] | None = None, + ligand_asym_ids: set[str] | None = None, + ligand_instance_chains: set[str] | None = None, + water_chains: set[str] | None = None, + spatial_index: BiounitSpatialIndex | None = None, + chain_pair_contact_areas: ty.Mapping[tuple[str, str], float] | None = None, + ) -> dict[str, "Ligand"]: + """Create Ligand objects for every ligand chain in a single biounit. + + ``ligand_smiles_dict`` is passed through to :meth:`Ligand.from_pli` + and is only set by :meth:`Entry.from_custom_cif_file` โ€” it lets + user-supplied SMILES act as the CCD fallback for stereo + validation and SMILES assignment on custom residues. + + ``ligand_ccd_code_dict`` records explicit custom-component to CCD + references so the output ligand annotation reports the supplied code. + + ``ligand_asym_ids`` optionally limits work to selected ligand chains. + PDB ingest uses this to probe non-ion ligands before calculating + contacts for potentially thousands of monoatomic ions. + + ``ligand_instance_chains`` optionally selects exact biological- + assembly copies, rather than every copy of an asymmetric-unit chain. + + ``water_chains`` may be precomputed once per biological assembly and + shared across calls that process different ligand subsets. + + ``spatial_index`` shares the assembly CellList and atom hierarchy + across every ligand and across the non-ion/ion passes. + + ``chain_pair_contact_areas`` are the assembly-wide Voronota-LT chain + pair areas; ``None`` leaves every ligand's contact area unset. + """ + ligands: dict[str, Ligand] = {} + if spatial_index is None: + spatial_index = BiounitSpatialIndex.from_atoms( + biounit, + max( + interaction_search_threshold, + neighboring_residue_threshold, + neighboring_ligand_threshold, + ), + ) + # Find ligand chains: chain_id format is "{instance}.{asym_id}" + biounit_ligand_chains = [ + c + for c in spatial_index.chain_ids + if "." in c + and c.split(".", maxsplit=1)[1] in self.ligand_like_chains + and ( + ligand_asym_ids is None + or c.split(".", maxsplit=1)[1] in ligand_asym_ids + ) + and (ligand_instance_chains is None or c in ligand_instance_chains) + ] + if not biounit_ligand_chains: + return ligands + if water_chains is None: + water_chains = get_water_chain_ids(biounit) + # Covalently-linked ligand chains are one molecule (e.g. a macrocycle + # whose non-polymer parts are deposited as separate chains) and are + # built as a single ligand spanning all member chains. + ligand_groups = self._covalent_ligand_groups(biounit_ligand_chains) + group_count = len(ligand_groups) + if group_count >= 100: + LOG.info( + "PDB %s assembly %s: processing %d ligand groups", + self.pdb_id, + biounit_id, + group_count, + ) + for ligand_index, group in enumerate(ligand_groups, start=1): + if group_count >= 100 and ligand_index % 100 == 0: + LOG.info( + "PDB %s assembly %s: processed %d/%d ligand groups", + self.pdb_id, + biounit_id, + ligand_index, + group_count, + ) + # Residue numbers per member instance-chain in the group. + member_residue_numbers: dict[str, list[int]] = {} + for member_chain in sorted(group): + member_atoms = spatial_index.take_atoms( + biounit, + spatial_index.atom_indices_for_chain(member_chain), + include_bonds=False, + ) + member_residue_numbers[member_chain] = list( + dict.fromkeys(int(r) for r in member_atoms.res_id) + ) + # Primary chain (deterministic): the first sorted member. The + # ligand is keyed on it, but its atoms span every member chain. + primary_chain = sorted(group)[0] + primary_instance, primary_asym_id = primary_chain.split(".", maxsplit=1) + ligand = Ligand.from_pli( + pdb_id=self.pdb_id, + biounit_id=biounit_id, + biounit=biounit, + ligand_instance=int(primary_instance), + ligand_chain=self.chains[primary_asym_id], + residue_numbers=member_residue_numbers[primary_chain], + ligand_like_chains=self.ligand_like_chains, + all_covalent_dict=self.covalent_bonds, + interaction_search_threshold=interaction_search_threshold, + neighboring_residue_threshold=neighboring_residue_threshold, + neighboring_ligand_threshold=neighboring_ligand_threshold, + data_dir=data_dir, + chain_to_seqres=self.chain_to_seqres, + ligand_smiles_dict=ligand_smiles_dict, + ligand_ccd_code_dict=ligand_ccd_code_dict, + water_chains=water_chains, + spatial_index=spatial_index, + member_residue_numbers=member_residue_numbers, + chain_pair_contact_areas=chain_pair_contact_areas, + subject_of_investigation_comp_ids=( + self._subject_of_investigation_comp_ids + ), + unobserved_atoms=self._unobserved_atom_records, + ) + if ligand is not None: + ligands[ligand.id] = ligand + return ligands + + def _covalent_ligand_groups( + self, biounit_ligand_chains: list[str] + ) -> list[set[str]]: + """Group ligand instance-chains linked by covalent bonds. + + Two ligand chains join the same group when a ``covale`` bond in + ``self.covalent_bonds`` connects their asym ids within the same + biounit instance. Covalently-linked ligand chains are the same + physical molecule and must be reported as one ligand rather than + several. Chains with no ligand-ligand covalent partner form + singleton groups (the previous one-ligand-per-chain behaviour). + """ + covale_edges: set[frozenset[str]] = set() + for link1, link2 in self.covalent_bonds.get("covale", []): + asym1, asym2 = link1.split(":")[2], link2.split(":")[2] + if asym1 != asym2: + covale_edges.add(frozenset((asym1, asym2))) + + parent = {chain: chain for chain in biounit_ligand_chains} + + def find(node: str) -> str: + while parent[node] != node: + parent[node] = parent[parent[node]] + node = parent[node] + return node + + def union(a: str, b: str) -> None: + parent[find(a)] = find(b) + + # Only union chains that share an instance: biological-assembly + # copies reuse asym labels but are physically independent. + by_instance: dict[str, dict[str, str]] = defaultdict(dict) + for chain in biounit_ligand_chains: + instance, asym = chain.split(".", maxsplit=1) + by_instance[instance][asym] = chain + for asym_to_chain in by_instance.values(): + for edge in covale_edges: + asym1, asym2 = tuple(edge) + if asym1 in asym_to_chain and asym2 in asym_to_chain: + union(asym_to_chain[asym1], asym_to_chain[asym2]) + + groups: dict[str, set[str]] = defaultdict(set) + for chain in biounit_ligand_chains: + groups[find(chain)].add(chain) + return sorted(groups.values(), key=lambda g: sorted(g)) + + @staticmethod + def _ligand_pocket_members(ligand: Ligand) -> set[str]: + """Return the exact members used to connect a non-artifact ligand.""" + members = { + f"res:{chain}:{residue}" + for chain, residues in ligand.neighboring_residues.items() + for residue in residues + } + members.update( + f"lig:{chain}" + for chain in ligand.neighboring_ligands + ligand.interacting_ligands + ) + return members + + def _upper_pocket_members( + self, + biounit: struc.AtomArray, + spatial_index: BiounitSpatialIndex, + instance_chain: str, + *, + neighboring_residue_threshold: float, + interaction_search_threshold: float, + ) -> set[str]: + """Cheap superset of the pocket members for one deferred ligand. + + Every actual receptor neighbor is included at the normal pocket + radius. Every ligand-like chain within the interaction search radius + is included as a possible ligand interaction. The result may retain + extra deferred ligands, but cannot discard an edge later created by + :meth:`set_systems`. + """ + chain_indices = spatial_index.atom_indices_for_chain(instance_chain) + if chain_indices.size == 0: + return set() + coordinates = biounit.coord[chain_indices] + receptor_asym_ids = { + asym_id + for asym_id, chain in self.chains.items() + if asym_id not in self.ligand_like_chains + and ( + _is_polypeptide(chain.chain_type_str) + or _is_polynucleotide(chain.chain_type_str) + ) + } + members: set[str] = set() + neighbor_indices = spatial_index.atom_indices_near( + coordinates, neighboring_residue_threshold + ) + for index in neighbor_indices: + chain = str(biounit.chain_id[index]) + asym_id = chain.split(".", maxsplit=1)[-1] + if asym_id in receptor_asym_ids: + members.add(f"res:{chain}:{int(biounit.res_id[index])}") + + possible_interactions = spatial_index.atom_indices_near( + coordinates, interaction_search_threshold + ) + for chain in np.unique(biounit.chain_id[possible_interactions]): + chain = str(chain) + if chain == instance_chain or "." not in chain: + continue + if chain.split(".", maxsplit=1)[1] in self.ligand_like_chains: + members.add(f"lig:{chain}") + return members + + def _connected_deferred_ligand_chains( + self, + biounit: struc.AtomArray, + spatial_index: BiounitSpatialIndex, + primary_ligands: ty.Iterable[Ligand], + deferred_instance_chains: set[str], + *, + min_shared_pocket_members: int, + neighboring_residue_threshold: float, + interaction_search_threshold: float, + ) -> set[str]: + """Keep deferred non-artifacts that may connect to a primary ligand.""" + import networkit as nk + + if not deferred_instance_chains: + return set() + if min_shared_pocket_members <= 0: + return deferred_instance_chains + + primary_members = { + ligand.instance_chain: self._ligand_pocket_members(ligand) + for ligand in primary_ligands + if not ligand.is_artifact + } + if not primary_members: + return set() + pocket_members = dict(primary_members) + for chain in deferred_instance_chains: + pocket_members[chain] = self._upper_pocket_members( + biounit, + spatial_index, + chain, + neighboring_residue_threshold=neighboring_residue_threshold, + interaction_search_threshold=interaction_search_threshold, + ) + + chain_ids = list(pocket_members) + graph = nk.Graph(len(chain_ids)) + member_chains: dict[str, list[int]] = defaultdict(list) + for chain_index, members in enumerate(pocket_members.values()): + for member in members: + member_chains[member].append(chain_index) + shared_counts: dict[tuple[int, int], int] = defaultdict(int) + for member_indices in member_chains.values(): + for left, right in combinations(member_indices, 2): + pair = (min(left, right), max(left, right)) + shared_counts[pair] += 1 + if shared_counts[pair] == min_shared_pocket_members: + graph.addEdge(*pair) + + primary_chains = set(primary_members) + retained: set[str] = set() + components = nk.components.ConnectedComponents(graph).run().getComponents() + for component in components: + component_chains = {chain_ids[index] for index in component} + if component_chains & primary_chains: + retained.update(component_chains & deferred_instance_chains) + return retained + + def _record_biounit_ligand_contact_counts( + self, + biounit: struc.AtomArray, + biounit_id: str, + spatial_index: BiounitSpatialIndex, + *, + monoatomic_ion_asym_ids: set[str], + known_artifact_asym_ids: set[str], + contact_threshold: float, + ) -> None: + """Count every ligand-like chain contacting each receptor instance.""" + self._ligand_contacts_requested = True + receptor_asym_ids = { + asym_id + for asym_id, chain in self.chains.items() + if asym_id not in self.ligand_like_chains + and ( + _is_polypeptide(chain.chain_type_str) + or _is_polynucleotide(chain.chain_type_str) + ) + } + counts: dict[str, Counter[str]] = defaultdict(Counter) + for ligand_instance in spatial_index.chain_ids: + if "." not in ligand_instance: + continue + ligand_asym_id = ligand_instance.split(".", maxsplit=1)[1] + if ligand_asym_id not in self.ligand_like_chains: + continue + ligand_indices = spatial_index.atom_indices_for_chain(ligand_instance) + if ligand_indices.size == 0: + continue + nearby = spatial_index.atom_indices_near( + biounit.coord[ligand_indices], contact_threshold + ) + receptor_instances = { + str(chain_instance) + for chain_instance in np.unique(biounit.chain_id[nearby]) + if "." in str(chain_instance) + and str(chain_instance).split(".", maxsplit=1)[1] in receptor_asym_ids + } + if ligand_asym_id in monoatomic_ion_asym_ids: + contact_type = "ions" + elif ligand_asym_id in known_artifact_asym_ids: + contact_type = "artifacts" + else: + contact_type = "other_ligands" + for receptor_instance in receptor_instances: + counts[receptor_instance][contact_type] += 1 + self.biounit_ligand_contact_counts[str(biounit_id)] = { + chain_instance: { + "ions": int(chain_counts["ions"]), + "artifacts": int(chain_counts["artifacts"]), + "other_ligands": int(chain_counts["other_ligands"]), + } + for chain_instance, chain_counts in counts.items() + } + + def _record_biounit_protein_contact_counts( + self, + biounit_id: str, + contacts: ProteinChainContacts, + ) -> None: + """Count distinct polypeptide partners for each assembly-chain instance.""" + self._protein_contacts_requested = True + counts: Counter[str] = Counter() + for chain_1, chain_2 in contacts: + counts[chain_1] += 1 + counts[chain_2] += 1 + self.biounit_protein_contact_counts[str(biounit_id)] = dict(counts) + + @classmethod + def _from_cif_block(cls, cif_data: pdbx.CIFBlock, *, pdb_id: str) -> Entry: + """Create an entry carrying the block's deposition metadata. + + Every extractor tolerates absent categories, so predicted or otherwise + minimal custom mmCIFs simply leave the corresponding fields unset. + """ + from plinder.data.annotations.cif_utils import _cif_scalar + + entry_info = get_entry_info(cif_data) + entry_taxonomy = get_entry_taxonomy(cif_data) + release_date = _cif_scalar( + cif_data, "pdbx_audit_revision_history", "revision_date" + ) + resolution = entry_info.get("entry_resolution") + r = None + if resolution is not None: + try: + r = float(resolution) + except ValueError: + r = None + + entry = cls( + pdb_id=pdb_id, + release_date=release_date or "", + oligomeric_state=str(entry_info.get("entry_oligomeric_state")) + if entry_info.get("entry_oligomeric_state") is not None + else None, + determination_method=str(entry_info.get("entry_determination_method")) + if entry_info.get("entry_determination_method") is not None + else None, + keywords=str(entry_info.get("entry_keywords")) + if entry_info.get("entry_keywords", None) is not None + else None, + pH=str(entry_info.get("entry_pH")) + if entry_info.get("entry_pH") is not None + else None, + resolution=r, + **entry_taxonomy, + ) + entry.pH_min, entry.pH_max = get_entry_ph_range(cif_data) + has_ligand_of_interest, subject_comp_ids = get_ligand_of_interest(cif_data) + entry.has_ligand_of_interest = has_ligand_of_interest + entry._subject_of_investigation_comp_ids = subject_comp_ids + entry.covalent_bonds = get_covalent_connections(cif_data) + entry.chain_to_seqres = get_label_asym_sequences(cif_data) + entry.chain_to_seqres_noncanonical = get_label_asym_sequences( + cif_data, column="pdbx_seq_one_letter_code" + ) + return entry + + def _attach_chains( + self, + atoms: struc.AtomArray, + cif_data: pdbx.CIFBlock, + *, + min_polymer_size: int, + data_dir: Path | None, + include_ligands: bool, + include_interfaces: bool, + ) -> _LigandChainClasses: + """Populate chains and mappings, then classify the ligand-like chains. + + Returns the ion / known-artifact / primary split that every biounit + pass uses to defer cheap-to-miss ligands until a proper primary ligand + connects to them. Artifact detection needs ``data_dir``; without it + no chain is treated as a known artifact. + """ + self._populate_chains(atoms, cif_data) + per_chain = get_chain_external_mappings(cif_data) + for chain in per_chain: + # External databases may annotate an asym ID that is absent from + # the parsed model (for example, a chain omitted from model 1). + # Such mappings cannot be attached to an Entry chain. + if chain in self.chains: + self.chains[chain].mappings = per_chain[chain] + self.ligand_like_chains = detect_ligand_chains(self, min_polymer_size) + if not include_ligands or not self.ligand_like_chains: + return _LigandChainClasses(set(), set(), set()) + monoatomic_ion_mask = struc.filter_monoatomic_ions(atoms) + ion_only_chains = set( + str(chain) for chain in atoms.chain_id[monoatomic_ion_mask] + ) + ion_only_chains.difference_update( + str(chain) for chain in atoms.chain_id[~monoatomic_ion_mask] + ) + monoatomic_ion_asym_ids = set(self.ligand_like_chains) & ion_only_chains + known_artifact_asym_ids: set[str] = set() + if data_dir is not None: + artifact_codes = get_artifact_codes(data_dir) + known_artifact_asym_ids = { + asym_id + for asym_id in self.ligand_like_chains + if asym_id not in monoatomic_ion_asym_ids + and is_known_artifact_ligand( + ( + residue.name + for residue in self.chains[asym_id].residues.values() + ), + artifact_codes, + ) + } + primary_asym_ids = ( + set(self.ligand_like_chains) + - monoatomic_ion_asym_ids + - known_artifact_asym_ids + ) + if not primary_asym_ids and include_interfaces: + LOG.info( + "PDB %r has no primary ligand chains; processing only " + "protein interfaces", + self.pdb_id, + ) + elif not primary_asym_ids: + LOG.info("PDB %r has no primary ligand chains", self.pdb_id) + if monoatomic_ion_asym_ids or known_artifact_asym_ids: + LOG.info( + "PDB %s: deferring %d ion and %d known-artifact ASU ligand chains", + self.pdb_id, + len(monoatomic_ion_asym_ids), + len(known_artifact_asym_ids), + ) + return _LigandChainClasses( + monoatomic_ion_asym_ids, known_artifact_asym_ids, primary_asym_ids + ) + + def _biounit_chain_pair_contact_areas( + self, + biounit: struc.AtomArray, + biounit_id: str, + *, + atom_limit: int, + ) -> dict[tuple[str, str], float] | None: + """Tessellate one assembly once; ``None`` records a skipped or failed run.""" + atom_count = int(np.count_nonzero(tessellation_atom_mask(biounit))) + if atom_count > atom_limit: + LOG.warning( + "PDB %s assembly %s: skipping Voronota-LT tessellation, %d heavy " + "non-water atoms exceed tessellation_atom_limit=%d", + self.pdb_id, + biounit_id, + atom_count, + atom_limit, + ) + self.failed_contact_area_biounit_ids.append(biounit_id) + return None + try: + return chain_pair_contact_areas(biounit) + except Exception as exc: + LOG.error( + "PDB %s assembly %s: Voronota-LT tessellation failed: %s", + self.pdb_id, + biounit_id, + exc, + ) + self.failed_contact_area_biounit_ids.append(biounit_id) + return None + + def _annotate_biounit( + self, + biounit: struc.AtomArray, + biounit_id: str, + *, + ligand_classes: _LigandChainClasses, + include_ligands: bool, + include_interfaces: bool, + data_dir: Path | None, + interaction_search_threshold: float, + neighboring_residue_threshold: float, + neighboring_ligand_threshold: float, + min_shared_pocket_members: int, + interface_contact_radius: float, + interface_min_chain_length: int, + interface_min_residues: int, + interface_annotate_prodigy: bool, + tessellation_atom_limit: int, + ligand_smiles_dict: dict[str, str] | None = None, + ligand_ccd_code_dict: dict[str, str] | None = None, + ) -> dict[str, Ligand]: + """Annotate one biological assembly and return its candidate ligands. + + The shared body of both ingest paths: PDB ingest calls it once per + deposited assembly, custom ``as_is`` ingest once for the supplied + coordinates. It records the instance chain IDs, the per-receptor + ligand contact counts, and the protein interfaces, then collects the + primary ligands first and only those deferred ions and known artifacts + that connect to a proper primary ligand. The biounit must carry a + ``legacy_chain_id`` annotation. + + Assemblies with a retained interface or a neighboring-residue ligand + pocket are tessellated once with Voronota-LT. Assemblies above + ``tessellation_atom_limit`` heavy, non-water atoms skip it and are recorded in + ``failed_contact_area_biounit_ids``. + """ + self.biounit_chain_ids[biounit_id] = sorted( + str(chain_id) for chain_id in np.unique(biounit.chain_id) + ) + self.biounit_legacy_chain_ids[biounit_id] = { + str(chain_id): str(legacy_chain_id) + for chain_id, legacy_chain_id in zip( + biounit.chain_id, biounit.legacy_chain_id + ) + } + if include_ligands and not self.ligand_like_chains: + # The contacts are known to be zero; no spatial search is needed. + self._ligand_contacts_requested = True + self.biounit_ligand_contact_counts[str(biounit_id)] = {} + include_ligands = False + spatial_radii: list[float] = [] + if include_ligands: + spatial_radii.extend( + [ + interaction_search_threshold, + neighboring_residue_threshold, + neighboring_ligand_threshold, + ] + ) + if include_interfaces: + spatial_radii.append(interface_contact_radius) + spatial_index = ( + BiounitSpatialIndex.from_atoms(biounit, max(spatial_radii)) + if spatial_radii + else None + ) + if include_ligands: + assert spatial_index is not None + self._record_biounit_ligand_contact_counts( + biounit, + biounit_id, + spatial_index, + monoatomic_ion_asym_ids=ligand_classes.monoatomic_ion_asym_ids, + known_artifact_asym_ids=ligand_classes.known_artifact_asym_ids, + contact_threshold=neighboring_residue_threshold, + ) + interfaces: list[ProteinInterface] = [] + if include_interfaces: + assert spatial_index is not None + protein_contacts = find_protein_chain_contacts( + biounit, + chains=self.chains, + contact_radius=interface_contact_radius, + spatial_index=spatial_index, + ) + self._record_biounit_protein_contact_counts( + biounit_id, + protein_contacts, + ) + interfaces = detect_protein_interfaces( + biounit, + pdb_id=self.pdb_id, + biounit_id=biounit_id, + chains=self.chains, + contact_radius=interface_contact_radius, + min_chain_length=interface_min_chain_length, + min_interface_residues=interface_min_residues, + annotate_prodigy=interface_annotate_prodigy, + spatial_index=spatial_index, + chain_contacts=protein_contacts, + ) + ligands: dict[str, Ligand] = {} + if include_ligands and ligand_classes.primary_asym_ids: + assert spatial_index is not None + water_chains = get_water_chain_ids(biounit) + + def collect( + *, + ligand_asym_ids: set[str] | None = None, + ligand_instance_chains: set[str] | None = None, + ) -> dict[str, Ligand]: + return self._collect_ligands_from_biounit( + biounit, + biounit_id, + interaction_search_threshold, + neighboring_residue_threshold, + neighboring_ligand_threshold, + data_dir, + ligand_smiles_dict=ligand_smiles_dict, + ligand_ccd_code_dict=ligand_ccd_code_dict, + water_chains=water_chains, + spatial_index=spatial_index, + ligand_asym_ids=ligand_asym_ids, + ligand_instance_chains=ligand_instance_chains, + ) + + primary_ligands = collect(ligand_asym_ids=ligand_classes.primary_asym_ids) + ligands = primary_ligands + proper_primary_ligands = [ + ligand for ligand in primary_ligands.values() if ligand.is_proper + ] + if proper_primary_ligands: + monoatomic_ion_asym_ids = ligand_classes.monoatomic_ion_asym_ids + known_artifact_asym_ids = ligand_classes.known_artifact_asym_ids + ion_instance_chains = { + chain + for chain in spatial_index.chain_ids + if "." in chain + and chain.split(".", maxsplit=1)[1] in monoatomic_ion_asym_ids + } + retained_ion_chains = self._connected_deferred_ligand_chains( + biounit, + spatial_index, + proper_primary_ligands, + ion_instance_chains, + min_shared_pocket_members=min_shared_pocket_members, + neighboring_residue_threshold=neighboring_residue_threshold, + interaction_search_threshold=interaction_search_threshold, + ) + ion_ligands = collect(ligand_instance_chains=retained_ion_chains) + non_artifact_ligands = [ + ligand + for ligand in (*primary_ligands.values(), *ion_ligands.values()) + if not ligand.is_artifact + ] + referenced_artifact_chains = { + chain + for ligand in non_artifact_ligands + for chain in ( + ligand.neighboring_ligands + ligand.interacting_ligands + ) + if "." in chain + and chain.split(".", maxsplit=1)[1] in known_artifact_asym_ids + } + # Ligand interaction detection is not guaranteed to be symmetric + # for short polymer ligands. Include every known artifact inside + # the interaction search radius; set_systems() drops false positives. + for ligand in non_artifact_ligands: + ligand_indices = spatial_index.atom_indices_for_chain( + ligand.instance_chain + ) + nearby_indices = spatial_index.atom_indices_near( + biounit.coord[ligand_indices], interaction_search_threshold + ) + referenced_artifact_chains.update( + str(chain) + for chain in np.unique(biounit.chain_id[nearby_indices]) + if "." in str(chain) + and str(chain).split(".", maxsplit=1)[1] + in known_artifact_asym_ids + ) + artifact_ligands = collect( + ligand_instance_chains=referenced_artifact_chains + ) + ligands = {**primary_ligands, **ion_ligands, **artifact_ligands} + + if interfaces or any( + ligand.neighboring_residues for ligand in ligands.values() + ): + chain_pair_areas = self._biounit_chain_pair_contact_areas( + biounit, biounit_id, atom_limit=tessellation_atom_limit + ) + if chain_pair_areas is not None: + for ligand in ligands.values(): + ligand.set_contact_areas(chain_pair_areas, self.ligand_like_chains) + interfaces = [ + replace( + interface, + contact_area=float( + chain_pair_areas.get( + (interface.chain_1, interface.chain_2), 0.0 + ) + ), + ) + for interface in interfaces + ] + self.interfaces.extend(interfaces) + return ligands + + @classmethod + def from_cif_file( + cls, + cif_file: Path, + neighboring_residue_threshold: float = 6.0, + neighboring_ligand_threshold: float = 4.0, + min_polymer_size: int = 12, + data_dir: Path | None = None, + save_folder: Path | None = None, + interaction_search_threshold: float = 10.0, + symmetry_mate_contact_threshold: float = 5.0, + min_shared_pocket_members: int = 3, + interface_contact_radius: float = 10.0, + interface_min_chain_length: int = 12, + interface_min_residues: int = DEFAULT_MIN_INTERFACE_RESIDUES, + interface_annotate_prodigy: bool = True, + include_ligands: bool = True, + include_interfaces: bool = True, + assembly_ids: ty.Iterable[str] | None = None, + protein_only: bool = False, + tessellation_atom_limit: int = 2_000_000, + ) -> Entry: + """ + Load an entry object from mmCIF files in the pipeline + + Parameters + ---------- + cif_file : Path + mmCIF file of interest + neighboring_residue_threshold : float + Distance from ligand for protein residues to be considered a ligand + neighboring_ligand_threshold : float + Distance from ligand for other ligands to be considered a ligand + min_polymer_size : int = 12 + Minimum residue count for a polymer chain to be receptor. + Shorter polymers are classified as ligands. Set to 12 as + the minimum length for meaningful MMseqs2/Foldseek searches. + data_dir : Path | None + Optional PLINDER data root used only for reference datasets such + as CCD synonyms, cofactors, artifacts, and binding affinities. + This is independent of ``save_folder``. + save_folder : Path + Root directory for one canonical ASU ligand SDF per chain. + Files are written to ``//ligand_files``. + interaction_search_threshold : float + Receptor residues within this distance (ร…) of a ligand form the + complex handed to peppr for interaction detection. Keep it at or + above peppr's 8 ร… contact cutoff, which plinder leaves at its + default; a smaller value silently truncates the contact search. + min_shared_pocket_members : int + Minimum shared pocket residues to group non-artifact ligands. + interface_contact_radius : float + Maximum backbone-atom distance defining a protein interface. + interface_min_chain_length : int + Minimum SEQRES length for an interface chain. + interface_min_residues : int + Minimum number of contacting residues required on each side. + interface_annotate_prodigy : bool + Whether to add PRODIGY-cryst contact and BIO/XTAL annotations. + include_ligands : bool + Whether to derive ligand systems and canonical ligand SDFs. + include_interfaces : bool + Whether to derive protein-protein interfaces and PRODIGY annotations. + assembly_ids : Iterable[str] | None + Optional subset of deposited biological assemblies. By default all + assemblies listed by the mmCIF are processed. + protein_only : bool + Permit chain and assembly extraction without ligand or interface + annotation. Used by receptor-only custom scoring. + tessellation_atom_limit : int + Number of heavy, non-water atoms above which an assembly skips the + Voronota-LT contact-area tessellation; its ligand and interface + contact areas are null and the assembly ID is recorded in + ``failed_contact_area_biounit_ids``. The limit protects memory: + the tessellation needs about 2.2 KB and 9 ยตs per atom, so the + default of 2 million atoms costs roughly 4.5 GB and 20 s. + + Returns + ------- + Entry + Entry object for the given pdbid + """ + if not include_ligands and not include_interfaces and not protein_only: + raise ValueError("entry ingest must include ligands, interfaces, or both") + + cif_file = Path(cif_file) + data_dir = Path(data_dir) if data_dir is not None else None + save_folder = Path(save_folder) if save_folder is not None else None + + from plinder.data.annotations.cif_utils import ( + _cif_scalar, + read_mmcif_file, + ) + + cif_file_obj = read_mmcif_file(cif_file) + cif_data = list(cif_file_obj.values())[0] + # Extract metadata from CIF block + pdb_id = (_cif_scalar(cif_data, "entry", "id") or "").lower() + if include_ligands: + cls._clear_ligand_files(save_folder, pdb_id) + entry = cls._from_cif_block(cif_data, pdb_id=pdb_id) + entry._ligand_contacts_requested = include_ligands + entry._protein_contacts_requested = include_interfaces + # Unliganded entries still supply apo chains and assembly membership. + # They do not require a ligand bond graph (e.g. CA-only proteins). + require_ligand_bonds = ( + include_ligands + and detect_ligand_chains_from_cif(cif_data, min_polymer_size) != {} + ) + atoms = cls._load_clean_atoms( + cif_file_obj, + source=f"PDB {pdb_id!r}", + no_bonds_error=( + f"{pdb_id}: biotite returned no bonds despite include_bonds=True" + ), + require_bonds=require_ligand_bonds, + ) + ligand_classes = entry._attach_chains( + atoms, + cif_data, + min_polymer_size=min_polymer_size, + data_dir=data_dir, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + ) + ligands: dict[str, Ligand] = {} + selected_assemblies = _selected_assembly_ids( + pdbx.list_assemblies(cif_file_obj), assembly_ids + ) + for assembly_id in selected_assemblies: + try: + biounit = build_biounit(cif_file_obj, assembly_id) + except Exception as e: + # Skip this assembly but record it: its systems are silently + # missing from the entry otherwise. Other assemblies proceed. + LOG.error( + f"Could not build assembly {assembly_id} for {entry.pdb_id!r}: {e}" + ) + entry.failed_assembly_ids.append(assembly_id) + continue + ligands.update( + entry._annotate_biounit( + biounit, + str(assembly_id), + ligand_classes=ligand_classes, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + data_dir=data_dir, + interaction_search_threshold=interaction_search_threshold, + neighboring_residue_threshold=neighboring_residue_threshold, + neighboring_ligand_threshold=neighboring_ligand_threshold, + min_shared_pocket_members=min_shared_pocket_members, + interface_contact_radius=interface_contact_radius, + interface_min_chain_length=interface_min_chain_length, + interface_min_residues=interface_min_residues, + interface_annotate_prodigy=interface_annotate_prodigy, + tessellation_atom_limit=tessellation_atom_limit, + ) + ) + entry._finalize( + ligands, + atoms, + save_folder=save_folder, + min_shared_pocket_members=min_shared_pocket_members, + cif_file_obj=cif_file_obj, + symmetry_mate_contact_threshold=symmetry_mate_contact_threshold, + include_ligands=include_ligands, + ) + return entry + + @classmethod + def from_custom_cif_file( + cls, + pdb_id: str | None, + cif_file: Path, + ligand_smiles_dict: dict[str, str] | None = None, + neighboring_residue_threshold: float = 6.0, + neighboring_ligand_threshold: float = 4.0, + min_polymer_size: int = 12, + interaction_search_threshold: float = 10.0, + save_folder: Path | None = None, + min_shared_pocket_members: int = 3, + save_fixed_cif: Path | None = None, + structure_mode: ty.Literal["as_is", "pdb"] = "as_is", + assembly_ids: ty.Iterable[str] | None = None, + symmetry_mate_contact_threshold: float = 5.0, + interface_contact_radius: float = 10.0, + interface_min_chain_length: int = 12, + interface_min_residues: int = DEFAULT_MIN_INTERFACE_RESIDUES, + interface_annotate_prodigy: bool = True, + include_ligands: bool = True, + include_interfaces: bool = True, + data_dir: Path | None = None, + ligand_ccd_code_dict: dict[str, str] | None = None, + tessellation_atom_limit: int = 2_000_000, + ) -> Entry: + """ + Create an entry from an already assembled or deposited PDB mmCIF. + + Parameters + ---------- + pdb_id : str | None + Identifier used for an ``as_is`` structure. Must be ``None`` in + ``pdb`` mode, where the deposited ``_entry.id`` is authoritative. + cif_file : Path + mmcif files of interest + ligand_smiles_dict : dict[str, str] | None, optional + Mapping of component ID (e.g. ``LIG``) to SMILES. + Required for unknown ligands without ``_chem_comp_bond`` + (typical of cofolding outputs). Known CCD compounds + are handled automatically. + ligand_ccd_code_dict : dict[str, str] | None, optional + Mapping of a custom component ID to the CCD component whose atom + names, bonds, and canonical SMILES should be used, for example + ``{"LIG": "ATP"}``. A component may be present in either this + mapping or ``ligand_smiles_dict``, but not both. + neighboring_residue_threshold : float, optional + Max distance (ร…) for neighboring receptor residues, by default 6.0 + neighboring_ligand_threshold : float, optional + Max distance (ร…) for neighboring ligands, by default 4.0 + min_polymer_size : int, optional + Minimum residue count for a chain to be polymer (not ligand), by default 10 + save_folder : Path | None, optional + Root directory for canonical ASU ligand SDFs, by default None. + This path is never interpreted as a PLINDER data root. + data_dir : Path | None, optional + Optional PLINDER data root used for reference annotations. This is + independent of ``save_folder`` and is not inferred from it. + save_fixed_cif : Path | None, optional + If provided and the CIF needed bond-order enrichment, write + the enriched copy to this path. The input CIF at ``cif_file`` + is never mutated. Raises ``FileExistsError`` if the target + already exists and ``ValueError`` if it resolves to the same + path as ``cif_file``. By default (``None``) no file is written. + structure_mode : {"as_is", "pdb"} + ``as_is`` treats model 1 as one already assembled structure without + symmetry expansion. ``pdb`` uses deposited biological-assembly + operators through the production PDB ingest path. + assembly_ids : Iterable[str] | None + Biological assemblies selected in ``pdb`` mode. By default all are + processed. Assembly selection is invalid in ``as_is`` mode. + include_ligands : bool + Whether to derive ligand systems and canonical ligand SDFs. + include_interfaces : bool + Whether to derive protein-protein interfaces. + tessellation_atom_limit : int + Skip the Voronota-LT tessellation above this many heavy, non-water + atoms (see :meth:`from_cif_file`). + + Returns + ------- + Entry + Entry object for the given pdbid + + Notes + ----- + ``as_is`` mode runs the same entry, chain, and per-assembly annotation + as :meth:`from_cif_file`, with the supplied coordinates standing in for + the single biological assembly ``1``: deposition metadata, covalent + links, external chain mappings, ion and known-artifact deferral (the + latter needs ``data_dir``), ligand contact counts, interfaces, and + ligand collection are identical. The crystal-contact labelling of + deposited entries is skipped. + + Raises + ------ + MissingBondOrderError + If the CIF contains unknown ligands and neither a SMILES nor CCD + code is provided for them. + FileExistsError + If ``save_fixed_cif`` already exists. + ValueError + If ``save_fixed_cif`` points at the input ``cif_file``; + if biotite returns no bonds at all (corrupted / missing + bond information CIF); or any error propagated from + :func:`~plinder.data.annotations.cif_utils.enrich_cif_with_smiles_bonds` + (invalid SMILES, atom-count / element-order mismatch in the + positional path, sanitize / template-match failure in the + opt-in substructure path, or multi-instance comp_id + divergence). + """ + from plinder.data.annotations.cif_utils import ( + MissingBondOrderError, + check_cif_bond_orders, + check_custom_mmcif_fields, + enrich_cif_with_ccd_bonds, + enrich_cif_with_smiles_bonds, + get_unknown_ligand_ids, + read_mmcif_file, + ) + + cif_file = _require_mmcif_path(cif_file) + data_dir = Path(data_dir) if data_dir is not None else None + save_folder = Path(save_folder) if save_folder is not None else None + ligand_ccd_code_dict = ( + { + str(component_id).strip(): str(ccd_code).strip().upper() + for component_id, ccd_code in ligand_ccd_code_dict.items() + } + if ligand_ccd_code_dict is not None + else None + ) + if structure_mode not in CUSTOM_STRUCTURE_MODES: + raise ValueError( + f"invalid structure_mode {structure_mode!r}; " + f"expected one of {CUSTOM_STRUCTURE_MODES}" + ) + if not include_ligands and ( + ligand_smiles_dict is not None or ligand_ccd_code_dict is not None + ): + raise ValueError("ligand chemistry overrides require include_ligands=True") + overlapping_chemistry = set(ligand_smiles_dict or {}).intersection( + ligand_ccd_code_dict or {} + ) + if overlapping_chemistry: + raise ValueError( + "provide either SMILES or a CCD code for each ligand component, " + f"not both: {sorted(overlapping_chemistry)}" + ) + try: + cif_file_obj = read_mmcif_file(cif_file) + cif_data = list(cif_file_obj.values())[0] + except (DeserializationError, IndexError, InvalidFileError, OSError) as exc: + raise ValueError(f"cannot parse custom mmCIF {cif_file}: {exc}") from exc + if structure_mode == "pdb" and pdb_id is not None: + raise ValueError( + "pdb_id must be None in pdb mode; the deposited _entry.id " + "is authoritative" + ) + check_custom_mmcif_fields( + cif_data, + source=cif_file, + structure_mode=structure_mode, + require_label_ids=True, + ) + if structure_mode == "pdb": + if ( + "entry" not in cif_data + or "id" not in cif_data["entry"] + or cif_data["entry"].row_count == 0 + ): + raise ValueError(f"custom mmCIF {cif_file} needs _entry.id in pdb mode") + if ( + ligand_smiles_dict is not None + or ligand_ccd_code_dict is not None + or save_fixed_cif is not None + ): + raise ValueError( + "pdb mode uses deposited PDB chemistry and does not accept " + "ligand chemistry overrides or save_fixed_cif" + ) + requested_assemblies = ( + tuple(str(value) for value in assembly_ids) + if assembly_ids is not None and not isinstance(assembly_ids, str) + else assembly_ids + ) + entry = cls.from_cif_file( + cif_file, + neighboring_residue_threshold=neighboring_residue_threshold, + neighboring_ligand_threshold=neighboring_ligand_threshold, + min_polymer_size=min_polymer_size, + data_dir=data_dir, + save_folder=save_folder, + interaction_search_threshold=interaction_search_threshold, + symmetry_mate_contact_threshold=symmetry_mate_contact_threshold, + min_shared_pocket_members=min_shared_pocket_members, + interface_contact_radius=interface_contact_radius, + interface_min_chain_length=interface_min_chain_length, + interface_min_residues=interface_min_residues, + interface_annotate_prodigy=interface_annotate_prodigy, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + assembly_ids=requested_assemblies, + protein_only=not include_ligands and not include_interfaces, + tessellation_atom_limit=tessellation_atom_limit, + ) + if not entry.biounit_chain_ids: + raise ValueError( + f"pdb mode requires deposited biological assemblies: {cif_file}" + ) + if requested_assemblies is not None: + requested = ( + {requested_assemblies} + if isinstance(requested_assemblies, str) + else set(requested_assemblies) + ) + missing = sorted(requested.difference(entry.biounit_chain_ids)) + if missing: + raise ValueError( + f"failed to construct requested biological assemblies: {missing}" + ) + return entry + if pdb_id is None or not str(pdb_id).strip(): + raise ValueError("pdb_id is required in as_is mode") + if assembly_ids is not None: + raise ValueError("assembly_ids are only valid in pdb mode") + pdb_id = str(pdb_id).strip().lower() + + if include_ligands: + cls._clear_ligand_files(save_folder, pdb_id) + + # Resolve explicit CCD references before checking which components still + # need a user-provided SMILES. Both paths write _chem_comp_bond into the + # in-memory copy without touching the caller's file. + effective_smiles = dict(ligand_smiles_dict or {}) + enrichment_applied = False + if include_ligands and ligand_ccd_code_dict: + enrich_cif_with_ccd_bonds( + cif_file_obj, + ligand_ccd_codes=ligand_ccd_code_dict, + ) + enrichment_applied = True + + unknown_ids = get_unknown_ligand_ids(cif_file_obj) if include_ligands else [] + if unknown_ids: + missing_chemistry = set(unknown_ids).difference(effective_smiles) + if missing_chemistry: + raise MissingBondOrderError( + f"CIF contains unknown ligands {sorted(missing_chemistry)} with no " + "_chem_comp_bond and no CCD match. " + "Provide a SMILES in ligand_smiles_dict or a CCD code in " + "ligand_ccd_code_dict to assign bond orders." + ) + enrich_cif_with_smiles_bonds( + cif_file_obj, + ligand_smiles={ + comp_id: effective_smiles[comp_id] for comp_id in unknown_ids + }, + ) + # Postcondition: enrichment must have resolved every flagged ligand. + # Fail early/clearly if any unknown-without-bonds remain, rather than + # feeding a partially-bonded CIF into structure parsing. + check_cif_bond_orders(cif_file_obj) + enrichment_applied = True + ligand_smiles_dict = effective_smiles or None + + # Optionally persist the enriched CIF. Guard against overwriting + # the caller's input or an existing file. + if save_fixed_cif is not None and enrichment_applied: + save_fixed_cif = Path(save_fixed_cif) + if save_fixed_cif.resolve() == Path(cif_file).resolve(): + raise ValueError( + "save_fixed_cif must not point at the input cif_file โ€” " + "the input file is never overwritten." + ) + if save_fixed_cif.exists(): + raise FileExistsError( + f"save_fixed_cif target already exists: {save_fixed_cif}" + ) + cif_file_obj.write(str(save_fixed_cif)) + + atoms = cls._load_clean_atoms( + cif_file_obj, + source=f"Custom CIF {cif_file}", + no_bonds_error=( + f"Custom CIF {cif_file}: biotite returned no bonds at all " + "after enrichment โ€” the CIF is corrupted or missing all " + "bond information (_chem_comp_bond, _struct_conn, and CCD " + "coverage are all absent)." + ), + multimodel_note=( + " Call from_custom_cif_file once per model for ensemble analysis." + ), + require_bonds=include_ligands, + ) + entry = cls._from_cif_block(cif_data, pdb_id=pdb_id) + entry._ligand_contacts_requested = include_ligands + entry._protein_contacts_requested = include_interfaces + ligand_classes = entry._attach_chains( + atoms, + cif_data, + min_polymer_size=min_polymer_size, + data_dir=data_dir, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + ) + # Treat model 1 as one already assembled structure: a single biological + # assembly "1" without symmetry expansion that keeps the supplied chain + # IDs, then annotate it exactly like a deposited assembly. + biounit = atoms.copy() + biounit.chain_id = np.array([f"1.{c}" for c in biounit.chain_id]) + biounit.set_annotation("legacy_chain_id", biounit.chain_id.copy()) + ligands = entry._annotate_biounit( + biounit, + "1", + ligand_classes=ligand_classes, + include_ligands=include_ligands, + include_interfaces=include_interfaces, + data_dir=data_dir, + interaction_search_threshold=interaction_search_threshold, + neighboring_residue_threshold=neighboring_residue_threshold, + neighboring_ligand_threshold=neighboring_ligand_threshold, + min_shared_pocket_members=min_shared_pocket_members, + interface_contact_radius=interface_contact_radius, + interface_min_chain_length=interface_min_chain_length, + interface_min_residues=interface_min_residues, + interface_annotate_prodigy=interface_annotate_prodigy, + tessellation_atom_limit=tessellation_atom_limit, + ligand_smiles_dict=ligand_smiles_dict, + ligand_ccd_code_dict=ligand_ccd_code_dict, + ) + # Crystal contacts are skipped: as_is coordinates carry no + # crystallographic symmetry to expand. + entry._finalize( + ligands, + atoms, + save_folder=save_folder, + min_shared_pocket_members=min_shared_pocket_members, + include_ligands=include_ligands, + ) + return entry + + def set_systems( + self, + ligands: dict[str, Ligand], + min_shared_pocket_members: int = 3, + ) -> None: + """Group ligands into systems by shared pocket and proximity. + + Non-artifact ligands (drug-like, cofactors, ions) are grouped + if they share at least *min_shared_pocket_members* pocket + members (receptor residues + neighboring ligand chains). + Pocket members use chain instance IDs (e.g. ``1.A``) so + ligands in different subunits only merge when they genuinely + share residues on the same chain copy. Biological assemblies + are always independent: their instance-chain labels share a + namespace but do not describe the same physical chains. + + Artifacts (GOL, PEG, etc.) are only attached to a system if + they are within 4 ร… of a non-artifact ligand. + + Parameters + ---------- + ligands : dict[str, Ligand] + All ligands in the entry keyed by ligand ID. + min_shared_pocket_members : int + Minimum shared pocket members to group non-artifact ligands. + """ + import networkit as nk + + ligand_ids = list(ligands.keys()) + G = nk.Graph(len(ligand_ids)) + + # Step 1: group non-artifact ligands by shared pocket residues + pocket_members: dict[int, set[str]] = {} + for i, lid in enumerate(ligand_ids): + lig = ligands[lid] + if lig.is_artifact: + continue + members: set[str] = set() + for chain, resnums in lig.neighboring_residues.items(): + for rn in resnums: + members.add(f"res:{chain}:{rn}") + for lc in lig.neighboring_ligands + lig.interacting_ligands: + members.add(f"lig:{lc}") + pocket_members[i] = members + + groupable = list(pocket_members) + if min_shared_pocket_members <= 0: + for i, j in combinations(groupable, 2): + if ( + ligands[ligand_ids[i]].biounit_id + == ligands[ligand_ids[j]].biounit_id + ): + G.addEdge(i, j) + else: + member_ligands: dict[str, list[int]] = defaultdict(list) + for ligand_index, members in pocket_members.items(): + biounit_id = ligands[ligand_ids[ligand_index]].biounit_id + for member in members: + member_ligands[f"{biounit_id}:{member}"].append(ligand_index) + shared_member_counts: dict[tuple[int, int], int] = defaultdict(int) + for member_indices in member_ligands.values(): + for i, j in combinations(member_indices, 2): + pair = (min(i, j), max(i, j)) + shared_member_counts[pair] += 1 + if shared_member_counts[pair] == min_shared_pocket_members: + G.addEdge(*pair) + + # Step 2: attach artifacts within 4A of a non-artifact ligand + ligand_id_to_index = {ligand_id: i for i, ligand_id in enumerate(ligand_ids)} + for i, lid in enumerate(ligand_ids): + lig = ligands[lid] + if not lig.is_artifact: + continue + for neighbor_chain in lig.neighboring_ligands + lig.interacting_ligands: + neighbor_id = "__".join([self.pdb_id, lig.biounit_id, neighbor_chain]) + j_idx = ligand_id_to_index.get(neighbor_id) + if j_idx is not None and not ligands[ligand_ids[j_idx]].is_artifact: + G.addEdge(i, j_idx) + cc = nk.components.ConnectedComponents(G) + cc.run() + components = cc.getComponents() + system_ligands: dict[int, list[Ligand]] = {} + for idx, component in enumerate(sorted(components, key=len, reverse=True)): + system_ligands[idx + 1] = [] + for node_idx in component: + system_ligands[idx + 1].append(ligands[ligand_ids[node_idx]]) + self.systems: dict[str, System] = {} + for ligs in system_ligands.values(): + if not ligs: + continue + biounit_ids = {ligand.biounit_id for ligand in ligs} + if len(biounit_ids) != 1: + raise RuntimeError( + f"system ligands span biological assemblies: {sorted(biounit_ids)}" + ) + instance_chains = [ligand.instance_chain for ligand in ligs] + if len(instance_chains) != len(set(instance_chains)): + raise RuntimeError( + "system contains repeated ligand instance chains: " + f"{instance_chains}" + ) + receptor_asym_ids = sorted( + { + instance_chain.split(".", maxsplit=1)[1] + for ligand in ligs + for instance_chain in ligand.protein_chains_asym_id + } + ) + system = System( + pdb_id=self.pdb_id, + biounit_id=next(iter(biounit_ids)), + ligands=sorted(ligs, key=lambda x: x.id), + receptor_type=get_receptor_type( + self.chains[asym_id].chain_type_str for asym_id in receptor_asym_ids + ), + ) + if system.proper_ligands() and len(system.protein_chains_asym_id): + self.systems[system.id] = system + + @cached_property + def author_to_asym(self) -> dict[str, str]: + """[EXCLUDE] Map author chain id to asym id""" + return { + c.auth_id: c.asym_id + for c in self.chains.values() + if "polypeptide" in c.chain_type_str.lower() + } + + def chains_for_alignment(self, chain_type: str, aln_type: str) -> list[str]: + """ + Get chains for foldseek/mmseqs alignment + Parameters + ---------- + self : Entry + Entry object + chain_type : str + Chain type (apo/holo) + aln_type : str + Alignment type (folseek, mmses, etc) + Returns + ------- + list[str] + """ + assert chain_type in ( + "apo", + "holo", + "pred", + ), "chain_type must be 'apo', 'holo', or 'pred'" + if chain_type == "holo": + receptor_asym_ids = { + i_c.split(".", maxsplit=1)[1] + for system in self.systems.values() + if system.system_type == "holo" + for i_c in system.protein_chains_asym_id + } + na_chains = sorted( + asym + for asym in receptor_asym_ids + if _is_polynucleotide(self.chains[asym].chain_type_str) + ) + if na_chains: + LOG.warning( + f"PDB {self.pdb_id!r}: nucleic acid receptor chains " + f"{na_chains} are excluded from {aln_type} alignment " + "because similarity databases and scores are protein-only." + ) + chains = { + self.chains[asym].auth_id + for asym in receptor_asym_ids + if _is_polypeptide(self.chains[asym].chain_type_str) + } + elif chain_type == "apo": + holo_entities = set( + self.chains[c].entity_id for c in self.chains if self.chains[c].holo + ) + chains = set( + self.chains[c].auth_id + for c in self.chains + if not self.chains[c].holo + and self.chains[c].entity_id not in holo_entities + and _is_polypeptide(self.chains[c].chain_type_str) + ) + elif chain_type == "pred": + chains = set() + for c in self.chains: + if self.chains[c].holo and _is_polypeptide( + self.chains[c].chain_type_str + ): + chains |= set(self.chains[c].mappings.get("UniProt", {})) + if aln_type == "foldseek": + if chain_type == "pred": + return [f"AF-{c}-F1-model_v4_A" for c in chains] + else: + return [f"pdb_0000{self.pdb_id}_xyz-enrich_{c}" for c in chains] + elif aln_type == "mmseqs": + if chain_type == "pred": + return list(chains) + else: + return [f"{self.pdb_id}_{c}" for c in chains] + return [] + + def label_chains(self) -> None: + """ + Label chains as apo/holo/ligand + Parameters + ---------- + self : Entry + Entry object + + Returns + ------- + None + """ + holo_chains = set() + for system in self.systems.values(): + if system.system_type == "holo": + holo_chains.update( + [c.split(".", maxsplit=1)[1] for c in system.protein_chains_asym_id] + ) + for interface in self.interfaces: + holo_chains.update( + { + interface.chain_1.split(".", maxsplit=1)[-1], + interface.chain_2.split(".", maxsplit=1)[-1], + } + ) + for chain in self.chains: + self.chains[chain].holo = chain in holo_chains + + def format_validation( + self, criteria: QualityCriteria = QualityCriteria() + ) -> dict[str, ty.Any]: + assert self.validation is not None + data = self.validation.format() + data = {f"entry_{k}": v for k, v in data.items()} + if data["entry_validation_r"] is None: + self.pass_criteria = False + else: + quality = [ + # ENTRY + data["entry_validation_resolution"] is not None + and data["entry_validation_resolution"] + <= criteria.max_entry_resolution, + data["entry_validation_r"] is not None + and data["entry_validation_r"] <= criteria.max_entry_r, + data["entry_validation_rfree"] is not None + and data["entry_validation_rfree"] <= criteria.max_entry_rfree, + data["entry_validation_r_minus_rfree"] is not None + and data["entry_validation_r_minus_rfree"] + <= criteria.max_entry_r_minus_rfree, + ] + self.pass_criteria = all(quality) + data["entry_pass_validation_criteria"] = self.pass_criteria + return data + + def format( + self, criteria: QualityCriteria = QualityCriteria() + ) -> dict[str, ty.Any]: + """ + Format label for entry-level annotations by prepending label with "entry_" + + Parameters + ---------- + self : Entry + Entry object + + Returns + ------- + dict[str, ty.Any] + """ + data: dict[str, ty.Any] = defaultdict(str) + columns = [ + "pdb_id", + "release_date", + "oligomeric_state", + "determination_method", + "keywords", + "pH", + "pH_min", + "pH_max", + "resolution", + "has_ligand_of_interest", + "source_taxonomy_ids", + "source_organism_names", + "host_taxonomy_ids", + "host_organism_names", + "failed_assembly_ids", + ] + for field in columns: + name = f"entry_{field}" + data[name] = getattr(self, field) + + data.update(dict.fromkeys(ENTRY_VALIDATION_COLUMNS)) + if self.validation: + data.update(self.format_validation(criteria)) + return data + + def chains_to_df(self) -> pd.DataFrame: + """Return one metadata row for each receptor polymer chain.""" + columns = [ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_entity_id", + "chain_type", + "chain_receptor_type", + "chain_sequence", + "chain_sequence_noncanonical", + "chain_modified_residues", + "chain_length", + "chain_num_unresolved_residues", + "chain_is_holo", + "chain_is_ligand_like", + "chain_uniprot_ids", + ] + rows = [] + for chain_id in sorted(self.chains): + chain = self.chains[chain_id] + if not ( + _is_polypeptide(chain.chain_type_str) + or _is_polynucleotide(chain.chain_type_str) + ): + continue + rows.append( + { + "entry_pdb_id": self.pdb_id, + "chain_asym_id": chain.asym_id, + "chain_auth_id": chain.auth_id, + "chain_entity_id": chain.entity_id, + "chain_type": chain.chain_type_str, + "chain_receptor_type": get_receptor_type([chain.chain_type_str]), + "chain_sequence": self.chain_to_seqres.get(chain.asym_id, ""), + "chain_sequence_noncanonical": ( + self.chain_to_seqres_noncanonical.get(chain.asym_id, "") + ), + "chain_modified_residues": list(chain.modified_residues), + "chain_length": chain.length, + "chain_num_unresolved_residues": chain.num_unresolved_residues, + "chain_is_holo": chain.holo, + "chain_is_ligand_like": chain_id in self.ligand_like_chains, + "chain_uniprot_ids": sorted(chain.mappings.get("UniProt", {})), + } + ) + return pd.DataFrame(rows, columns=columns) + + def metadata_to_df(self) -> pd.DataFrame: + """Return one row of entry-level annotations.""" + return pd.DataFrame([self.format()]) + + def biounit_chains_to_df(self) -> pd.DataFrame: + """Return biological-assembly membership once per chain instance.""" + columns = [ + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + ] + contact_columns = [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ] + protein_contact_column = "chain_num_contacting_proteins" + contacts_computed = self._ligand_contacts_requested or bool( + self.biounit_ligand_contact_counts + ) + if contacts_computed: + columns.extend(contact_columns) + protein_contacts_computed = self._protein_contacts_requested or bool( + self.biounit_protein_contact_counts + ) + if protein_contacts_computed: + columns.append(protein_contact_column) + rows = [] + water_chains = set(self.water_chains) + ligand_chains = set(self.ligand_like_chains) + for biounit_id, chain_instances in sorted(self.biounit_chain_ids.items()): + contact_counts = self.biounit_ligand_contact_counts.get(str(biounit_id), {}) + protein_contact_counts = self.biounit_protein_contact_counts.get( + str(biounit_id), {} + ) + for chain_instance in sorted(set(chain_instances)): + asym_id = chain_instance.split(".", maxsplit=1)[-1] + if asym_id in water_chains: + role = "water" + elif asym_id in ligand_chains: + role = "ligand" + else: + role = "receptor" + chain_counts = contact_counts.get(chain_instance, {}) + row: dict[str, object] = { + "entry_pdb_id": self.pdb_id, + "biounit_id": str(biounit_id), + "chain_instance": chain_instance, + "chain_asym_id": asym_id, + "chain_role": role, + } + if contacts_computed: + row.update( + { + "chain_num_contacting_ions": int( + chain_counts.get("ions", 0) + ), + "chain_num_contacting_artifacts": int( + chain_counts.get("artifacts", 0) + ), + "chain_num_contacting_other_ligands": int( + chain_counts.get("other_ligands", 0) + ), + } + ) + if protein_contacts_computed: + row[protein_contact_column] = int( + protein_contact_counts.get(chain_instance, 0) + ) + rows.append(row) + return pd.DataFrame(rows, columns=columns) + + def to_df(self) -> pd.DataFrame: + """ + Convert entry data object to pd.DataFrame + Parameters + ---------- + self : Entry + Entry object + + Returns + ------- + pd.DataFrame + """ + if self.validation is not None: + self.format_validation() + rows = [] + entry_data = {"entry_pdb_id": self.pdb_id} + for system in self.systems: + annotation = self.systems[system] + legacy_mapping = self.biounit_legacy_chain_ids.get( + annotation.biounit_id, {} + ) + legacy_protein_chains = sorted( + legacy_mapping.get(chain_id, chain_id) + for chain_id in annotation.protein_chains_asym_id + ) + legacy_ligand_chains = sorted( + legacy_mapping.get(chain_id, chain_id) + for chain_id in annotation.ligand_chains + ) + annotation.id_legacy = "__".join( + [ + annotation.pdb_id, + annotation.biounit_id, + "_".join(legacy_protein_chains), + "_".join(legacy_ligand_chains), + ] + ) + system_data = annotation.format( + self.chains, + self.pass_criteria, + ) + for ligand in self.systems[system].ligands: + legacy_instance_chain = legacy_mapping.get( + ligand.instance_chain, ligand.instance_chain + ) + ligand.id_legacy = "__".join( + [ + ligand.pdb_id, + ligand.biounit_id, + legacy_instance_chain, + ] + ) + ligand_data = ligand.format(self.chains) + rows.append({**entry_data, **system_data, **ligand_data}) + return pd.DataFrame(rows) + + def clear_non_pocket_residues(self) -> None: + """ + Remove non-pocket residues from chains + """ + all_pocket_residues: dict[str, set[int]] = defaultdict(set) + for system in self.systems.values(): + for ligand in system.ligands: + for chain in ligand.pocket_residues: + all_pocket_residues[chain.split(".", maxsplit=1)[1]].update( + ligand.pocket_residues[chain].keys() + ) + n_before = sum(len(c.residues) for c in self.chains.values()) + for chain in self.chains: + if chain in all_pocket_residues: + self.chains[chain].residues = { + r: self.chains[chain].residues[r] + for r in all_pocket_residues[chain] + } + else: + self.chains[chain].residues = {} + n_dropped = n_before - sum(len(c.residues) for c in self.chains.values()) + if n_dropped: + LOG.info( + f"{self.pdb_id}: clear_non_pocket_residues dropped {n_dropped} of " + f"{n_before} chain residues (kept pocket residues only)" + ) + + def set_validation( + self, + validation_file: Path, + cif_file: Path, + thresholds: ResidueValidationThresholds = ResidueValidationThresholds(), + ) -> None: + from PDBValidation.ValidationFactory import ValidationFactory + + if self.determination_method != "X-RAY DIFFRACTION": + LOG.warning( + f"set_validation: Skipping validation for {self.pdb_id} as method is not X-RAY DIFFRACTION" + ) + return + if not validation_file.exists(): + LOG.error(f"set_validation: Validation file not found {validation_file}") + return + try: + # libxml2 no longer decompresses gzip input by default. + with ( + gzip.open(validation_file, "rb") + if validation_file.suffix == ".gz" + else validation_file.open("rb") + ) as validation_xml: + doc = ValidationFactory( + validation_xml, mmcif_path=str(cif_file) + ).getValidation() + self.validation = EntryValidation.from_entry(doc) + except Exception as e: + LOG.error( + f"set_validation: Error setting validation for {self.pdb_id}: {e}" + ) + return + if self.validation is None or self.validation.r is None: + return + + system_chain_ids = { + system_id: { + instance_chain.split(".", maxsplit=1)[-1] + for instance_chain in system.protein_chains_asym_id + } + | {ligand.asym_id for ligand in system.ligands} + for system_id, system in self.systems.items() + } + failed_chains = set() + for chain_id in sorted( + {chain for chains in system_chain_ids.values() for chain in chains} + ): + try: + self.chains[chain_id].set_validation(doc, thresholds) + except Exception as e: + failed_chains.add(chain_id) + if chain_id in self.chains: + chain = self.chains[chain_id] + chain.validation = None + for residue in chain.residues.values(): + residue.validation = None + LOG.error( + f"set_validation: Error setting validation for " + f"{self.pdb_id} chain {chain_id}: {e}" + ) + + for system_id, system in self.systems.items(): + system.ligand_validation = None + system.pocket_validation = None + system.pass_criteria = None + if failed := system_chain_ids[system_id] & failed_chains: + LOG.warning( + f"set_validation: Skipping validation for {system_id}: " + f"failed chains {sorted(failed)}" + ) + continue + try: + system.set_validation(self.chains, thresholds) + except Exception as e: + system.ligand_validation = None + system.pocket_validation = None + LOG.error( + f"set_validation: Error setting validation for {system_id}: {e}" + ) + + +def document(output_dir: Path) -> None: + """ + Document the columns in the annotation files + """ + output_dir.mkdir(parents=True, exist_ok=True) + Entry.document_properties_to_tsv(prefix="entry", filename=output_dir / "entry.tsv") + EntryValidation.document_properties_to_tsv( + prefix="entry_validation", filename=output_dir / "entry_validation.tsv" + ) + System.document_properties_to_tsv( + prefix="system", filename=output_dir / "system.tsv" + ) + ResidueListValidation.document_properties_to_tsv( + prefix="system_pocket", filename=output_dir / "system_pocket_validation.tsv" + ) + ResidueListValidation.document_properties_to_tsv( + prefix="system_ligand", filename=output_dir / "system_ligand_validation.tsv" + ) + Chain.document_properties_to_tsv( + prefix="system_protein_chains", + filename=output_dir / "system_protein_chains.tsv", + ) + Chain.document_properties_to_tsv( + prefix="system_ligand_chains", filename=output_dir / "system_ligand_chains.tsv" + ) + Ligand.document_properties_to_tsv( + prefix="ligand", filename=output_dir / "ligands.tsv" + ) diff --git a/src/plinder/data/annotations/ccd_ligand_dbs.py b/src/plinder/data/annotations/ccd_ligand_dbs.py new file mode 100644 index 000000000..8f2f98026 --- /dev/null +++ b/src/plinder/data/annotations/ccd_ligand_dbs.py @@ -0,0 +1,2350 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""CCD-anchored ligand relationship databases (MMP + ECFP4/Tanimoto). + +Builds the ligand relationship databases over the fixed Chemical Component +Dictionary universe rather than one ingest run's ligands, so the artifacts are +stable across releases and dataset ligands join by CCD identity first and fall +back to chemistry only when they have no CCD identity. + +See ``make_ligand_dbs.md`` for the design and the wire-in checklist. + +Notes +----- +The component table deliberately reuses the column names of the existing +unique-SMILES table (``ligand_smiles_id`` / ``ligand_rdkit_canonical_smiles``) +so :mod:`plinder.data.annotations.mmpdb_utils` and the ECFP4 writer in +:mod:`plinder.data.annotations.get_similarity_scores` can be reused verbatim on +this universe. +""" + +from __future__ import annotations + +import hashlib +import json +import shutil +import sqlite3 +from collections import Counter, deque +from collections.abc import Collection, Iterable, Mapping, Sequence +from difflib import SequenceMatcher +from functools import cache, lru_cache +from pathlib import Path +from typing import TYPE_CHECKING, Any, NamedTuple, TypedDict, cast + +import numpy as np +import pyarrow as pa +import pyarrow.parquet as pq + +if TYPE_CHECKING: + from collections.abc import Callable + + import biotite.structure as struc + from rdkit.Chem.rdchem import Mol + +import pandas as pd + +from plinder.core.structure.smallmols_similarity import parity_similarity +from plinder.core.utils.log import setup_logger + +LOG = setup_logger(__name__) + +FRAGMENT_OPTIONS_METADATA = b"mmpdb_fragment_options" +FRAGMENT_COLUMNS = [ + "ligand_smiles_id", + "normalized_smiles", + "num_cuts", + "enumeration_label", + "variable_num_heavies", + "variable_symmetry_class", + "variable_smiles", + "attachment_order", + "constant_num_heavies", + "constant_symmetry_class", + "constant_smiles", + "constant_with_H_smiles", +] +HYDROGEN = ("[*][H]", "1", "0", "N", 0) # mmpdb's hydrogen variable fragment + + +# TODO: three ad-hoc bundled-CCD readers now exist - this one, +# ``protein_utils._ccd_parent_components`` and ``ccd_template``'s leaving-atom +# lookup. +# Hoist a shared accessor into ``cif_utils`` rather than adding a fourth. +@lru_cache(maxsize=1) +def _ccd_chem_comp_table() -> pd.DataFrame: + """Return biotite's bundled CCD ``chem_comp`` category as a DataFrame. + + Only the columns this module consumes, all as strings: the CCD stores + everything as text and nothing here does arithmetic on it. + """ + from biotite.structure.info.ccd import get_ccd + + category = get_ccd()["chem_comp"] + wanted = ["id", "type", "pdbx_release_status"] + columns = { + name: category[name].as_array(str) for name in wanted if name in category + } + return pd.DataFrame(columns) + + +def _ccd_smiles(comp_id: str) -> str | None: + """Canonical SMILES for one CCD component, or None when underivable.""" + from plinder.data.annotations.ligand_utils import _get_ccd_smiles + + try: + return _get_ccd_smiles(comp_id) + except Exception as exc: # noqa: BLE001 - one bad component must not abort + LOG.warning(f"CCD SMILES failed for {comp_id}: {exc}") + return None + + +def ccd_component_table( + *, + exclude_non_druglike: bool = True, + exclude_polymer_linking: bool = False, + limit: int | None = None, +) -> pd.DataFrame: + """Build the active-CCD node universe with canonical SMILES. + + Parameters + ---------- + exclude_non_druglike : bool, default=True + Apply plinder's own :func:`~plinder.data.annotations.ligand_utils.is_excluded_mol` + filter, the same rule that marks a dataset ligand an artifact. Keeps the + CCD universe consistent with native ligand treatment rather than + inventing a second notion of "real ligand". Of the dataset's four + exclusion sources (these chemistry rules, the artifact bad-list, the + cofactor list and the dummy codes) only this one applies here: listed + artifacts and cofactors stay nodes, since a ligand may still be related + to them; dummies and ions drop out for lacking a molecule. + exclude_polymer_linking : bool, default=False + Drop ``*-linking`` components (amino acids, nucleotides, saccharides). + plinder treats these as polymer/receptor rather than ligand, so enable + this for a ligand-only universe; the default keeps the broad chemical + reference set. + limit : int or None + Process only the first *limit* released components (testing aid). + + Returns + ------- + pd.DataFrame + Columns ``ccd_id``, ``ligand_rdkit_canonical_smiles`` (stereo included, + the key the dataset deduplicates ligands on and the one chemistry + matching uses), ``ligand_smiles_id``, ``num_heavy_atoms`` and + ``ccd_type``. The + ``ligand_*`` names intentionally match the unique-SMILES table so the + MMP and ECFP4 builders can be reused. + + Notes + ----- + Only ``pdbx_release_status == "REL"`` components are kept, so obsolete + entries never enter the databases. Placeholder codes are dropped via + plinder's own :func:`~plinder.data.annotations.ligand_utils.lig_has_dummies`. + """ + from rdkit import Chem + + from plinder.data.annotations.ligand_utils import is_excluded_mol, lig_has_dummies + + table = _ccd_chem_comp_table() + released = table[table["pdbx_release_status"] == "REL"] + # plinder's own dummy/unknown list, not a local copy: it covers UNK, UPL, + # DN and N, which carry real SMILES and would otherwise enter the universe + # as if they were genuine chemistry. + comp_ids = [ + comp_id for comp_id in released["id"].tolist() if not lig_has_dummies(comp_id) + ] + if limit is not None: + comp_ids = comp_ids[:limit] + LOG.info(f"ccd_component_table: deriving SMILES for {len(comp_ids)} components") + + type_by_id = ( + dict(zip(released["id"], released["type"])) if "type" in released else {} + ) + + rows: list[dict[str, object]] = [] + skipped_no_smiles = 0 + skipped_non_druglike = 0 + skipped_polymer = 0 + for comp_id in comp_ids: + ccd_type = str(type_by_id.get(comp_id, "")).lower() + if exclude_polymer_linking and "linking" in ccd_type: + skipped_polymer += 1 + continue + smiles = _ccd_smiles(comp_id) + if not smiles: + skipped_no_smiles += 1 + continue + mol = Chem.MolFromSmiles(smiles, sanitize=False) + if mol is None: + skipped_no_smiles += 1 + continue + num_heavy = mol.GetNumHeavyAtoms() + # Same rule plinder uses to call a dataset ligand an artifact, so the + # reference universe and the annotation path agree on "real ligand". + if exclude_non_druglike and is_excluded_mol(smiles): + skipped_non_druglike += 1 + continue + rows.append( + { + "ccd_id": comp_id, + "ligand_rdkit_canonical_smiles": smiles, + "num_heavy_atoms": int(num_heavy), + # CCD ``type`` is mixed case in the bundle ("NON-POLYMER" vs + # "non-polymer"); normalise so consumers can group on it. + "ccd_type": ccd_type, + } + ) + LOG.info( + f"ccd_component_table: kept {len(rows)}; skipped {skipped_no_smiles} " + f"without SMILES, {skipped_non_druglike} non-druglike, " + f"{skipped_polymer} polymer-linking" + ) + components = pd.DataFrame(rows).sort_values("ccd_id", ignore_index=True) + # Stable integer node id: assigned over the sorted CCD ids so the universe + # is reproducible for a given CCD bundle. Must be 0-based and contiguous - + # ``get_similarity_scores.ligand_scores`` indexes the fingerprint list + # directly by node id and rejects any other numbering. + components["ligand_smiles_id"] = range(len(components)) + return components + + +def ccd_universe_signature(components: pd.DataFrame) -> str: + """Digest of the component universe, for the build manifest.""" + digest = hashlib.sha256() + for ccd_id, smiles in components[ + ["ccd_id", "ligand_rdkit_canonical_smiles"] + ].itertuples(index=False, name=None): + digest.update(str(ccd_id).encode()) + digest.update(b"\0") + digest.update(str(smiles).encode()) + digest.update(b"\n") + return digest.hexdigest() + + +def ccd_dbs_dir(data_dir: Path) -> Path: + """Directory holding the CCD-anchored database artifacts.""" + return Path(data_dir) / "ccd_dbs" + + +def ccd_fingerprint_path(data_dir: Path) -> Path: + """Path of the CCD ECFP4 table, in the layout the Tanimoto scorer expects. + + :func:`plinder.data.annotations.get_similarity_scores.ligand_scores` + resolves ``/fingerprints/ligands_per_smiles.parquet`` internally, + so mirroring that layout under ``ccd_dbs`` lets the existing scorer run on + the CCD universe unchanged - no new parameter, no edit to a shared file. + """ + return ccd_dbs_dir(data_dir) / "fingerprints" / "ligands_per_smiles.parquet" + + +def build_ccd_tanimoto_scores( + components: pd.DataFrame, + data_dir: Path, + *, + minimum_similarity: float = 30.0, + batch_size: int = 5_000, +) -> Path: + """Compute ECFP4 Tanimoto edges over the CCD universe. + + Parameters + ---------- + components : pd.DataFrame + Output of :func:`ccd_component_table`; supplies the node ids. + data_dir : Path + Release directory; scores land in ``/ccd_dbs/ligand_scores``. + minimum_similarity : float + Percentage cutoff below which edges are dropped. + batch_size : int + Node ids scored per output shard, mirroring the ingest scatter so a + 50k-node universe never materialises an all-pairs matrix at once. + + Returns + ------- + Path + Directory holding the per-batch score shards. + + Notes + ----- + Delegates to the same ``ligand_scores`` routine the ingest pipeline uses, + pointed at the CCD ``fingerprints`` layout, so the edge semantics and the + ECFP4 metadata check are identical to the dataset-level scores. + """ + from plinder.data.annotations import get_similarity_scores + + ccd_dir = ccd_dbs_dir(data_dir) + scores_dir = ccd_dir / "ligand_scores" + scores_dir.mkdir(parents=True, exist_ok=True) + # Shards are numbered per batch, so a rebuild over a smaller universe would + # otherwise leave higher-numbered shards behind and any consumer globbing + # this directory would read them as live edges referencing dead node ids. + for stale in scores_dir.glob("ccd_scores_*.parquet"): + stale.unlink() + node_ids = [int(value) for value in components["ligand_smiles_id"]] + for start in range(0, len(node_ids), batch_size): + batch = node_ids[start : start + batch_size] + output_path = scores_dir / f"ccd_scores_{start // batch_size:04d}.parquet" + get_similarity_scores.ligand_scores( + ligand_ids=batch, + data_dir=ccd_dir, + output_path=output_path, + minimum_similarity=minimum_similarity, + ) + LOG.info( + f"build_ccd_tanimoto_scores: scored {len(node_ids)} nodes into {scores_dir}" + ) + return scores_dir + + +def build_ccd_ecfp_db(components: pd.DataFrame, output_path: Path) -> Path: + """Write the ECFP4/1024 fingerprint table over the CCD universe. + + Mirrors ``fingerprints/ligands_per_smiles.parquet`` (same columns, same + parquet metadata) so the existing similarity/clustering machinery can run + against this node universe unchanged. + """ + from rdkit import DataStructs + + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + from plinder.data.annotations.get_similarity_scores import ( + ECFP4_NBITS, + ECFP4_RADIUS, + write_ecfp4_fingerprint_table, + ) + + table = components.copy() + binary_fingerprints: list[bytes] = [] + for smiles in table["ligand_rdkit_canonical_smiles"]: + fingerprint = mol2morgan_fp(smiles, radius=ECFP4_RADIUS, nbits=ECFP4_NBITS) + binary_fingerprints.append(DataStructs.BitVectToBinaryText(fingerprint)) + table["fingerprint"] = binary_fingerprints + + output_path.parent.mkdir(parents=True, exist_ok=True) + temporary_path = output_path.with_suffix(".parquet.tmp") + temporary_path.unlink(missing_ok=True) + write_ecfp4_fingerprint_table(table, temporary_path) + temporary_path.replace(output_path) + LOG.info(f"build_ccd_ecfp_db: wrote {len(table)} fingerprints to {output_path}") + return output_path + + +def build_ccd_mmp_db( + components: pd.DataFrame, + output_path: Path, + *, + scratch_dir: Path, + threads: int = 4, + fragments_path: Path | None = None, + exclusions_path: Path | None = None, +) -> Path: + """Write matched molecular pairs over the CCD universe. + + Reuses the existing mmpdb flow (``smi_split -> fragment -> + fragdb_partition -> index``) unchanged; only the input universe differs. + + Parameters + ---------- + fragments_path : Path or None + When given, persist every fragmentation of the universe there, keyed by + constant part; :func:`query_ccd_mmp_pairs` pairs molecules outside the + universe against it without a rebuild. + + Notes + ----- + The universe is CCD components only; composite ligands are deliberately not + added. Pairing joins fragmentations on their shared constant part, and + residues of one class leave the same constant when their side chain is cut - + every amino acid leaves the backbone - so composites of that class all pair + with one another: recall without precision. Fragmentation also enumerates + cuts over acyclic single bonds, of which a composite has one per linkage + plus its side chains, so cost grows combinatorially with residue count while + those shared constants make the pair count quadratic in the number of + composites. Relate composites by their residue graph instead + (:func:`composite_similarity`), and use this database only to describe a + residue substitution, never to decide whether two composites are related. + """ + from tempfile import TemporaryDirectory + + from plinder.data.annotations.mmpdb_utils import ( + _generate_pair_files, + _write_pair_parquet, + ) + + executable = shutil.which("mmpdb") + if executable is None: + raise RuntimeError( + "mmpdb is required to build the CCD MMP database; install the " + "PLINDER data dependencies" + ) + output_path.parent.mkdir(parents=True, exist_ok=True) + mmp_components, exclusions = _ccd_mmp_inputs(components) + if exclusions_path is not None: + exclusions_path.parent.mkdir(parents=True, exist_ok=True) + exclusions.to_csv(exclusions_path, sep="\t", index=False) + LOG.info( + "build_ccd_mmp_db: excluding %d of %d CCD components from mmpdb", + len(exclusions), + len(components), + ) + scratch_dir = Path(scratch_dir) + scratch_dir.mkdir(parents=True, exist_ok=True) + temporary_path = output_path.with_suffix(".parquet.tmp") + temporary_path.unlink(missing_ok=True) + with TemporaryDirectory(prefix="plinder-ccd-mmp-", dir=scratch_dir) as work: + work_dir = Path(work) + pair_files = _generate_pair_files( + ligands=mmp_components, + work_dir=work_dir, + threads=threads, + executable=executable, + ) + _write_pair_parquet( + pair_files=pair_files, + ligands=mmp_components, + output_path=temporary_path, + ) + if fragments_path is not None: + _export_fragmentations(work_dir, Path(fragments_path)) + temporary_path.replace(output_path) + LOG.info(f"build_ccd_mmp_db: wrote matched pairs to {output_path}") + return output_path + + +def _ccd_mmp_inputs(components: pd.DataFrame) -> tuple[pd.DataFrame, pd.DataFrame]: + """Keep CCD chemistry mmpdb can fragment; retain every CCD in other scores.""" + from rdkit import Chem + from rdkit.rdBase import BlockLogs + + included = [] + exclusions = [] + with BlockLogs(): + for row in components.itertuples(index=False): + smiles = row.ligand_rdkit_canonical_smiles + molecule = Chem.MolFromSmiles(smiles) + if molecule is None: + reason = "unsupported_by_mmpdb_smiles_parser" + elif any( + str(bond.GetBondType()).startswith("DATIVE") + for bond in molecule.GetBonds() + ): + reason = "metal_dative_bonds" + elif len(Chem.GetMolFrags(molecule)) != 1: + reason = "disconnected_components" + else: + included.append(row.ligand_smiles_id) + continue + exclusions.append((row.ccd_id, row.ligand_smiles_id, smiles, reason)) + filtered = components[components["ligand_smiles_id"].isin(included)] + excluded = pd.DataFrame( + exclusions, columns=["ccd_id", "ligand_smiles_id", "smiles", "reason"] + ) + return filtered, excluded + + +def _export_fragmentations(work_dir: Path, fragments_path: Path) -> Path: + """Persist the universe's fragmentations as the constant-keyed pair dictionary. + + ``mmpdb index`` forms pairs by joining fragmentations on their constant part; + the ``ligands.NNNN.fragdb`` shards hold exactly those rows. Sorted by + constant so parquet row-group statistics let a lookup skip most of the file, + with the fragment options in the parquet metadata so queries fragment the + same way. + """ + frames: list[pd.DataFrame] = [] + options: dict[str, Any] | None = None + record_columns = { + "ligand_smiles_id": "r.title AS ligand_smiles_id", + "normalized_smiles": "r.normalized_smiles", + } + select = ", ".join( + record_columns.get(name, f"f.{name}") for name in FRAGMENT_COLUMNS + ) + for database in sorted(work_dir.glob("ligands.[0-9][0-9][0-9][0-9].fragdb")): + connection = sqlite3.connect(database) + try: + frames.append( + pd.read_sql_query( + f"SELECT {select} FROM fragmentation f " + "JOIN record r ON r.id = f.record_id", + connection, + ) + ) + names = [row[1] for row in connection.execute("PRAGMA table_info(options)")] + values = connection.execute("SELECT * FROM options").fetchone() + finally: + connection.close() + options = { + name: value + for name, value in zip(names, values) + if name not in {"id", "version"} + } + if options is None: + raise RuntimeError("mmpdb fragmentation left no fragment databases behind") + fragments = ( + pd.concat(frames, ignore_index=True) + if frames + else pd.DataFrame(columns=FRAGMENT_COLUMNS) + ) + fragments["ligand_smiles_id"] = fragments["ligand_smiles_id"].astype(int) + fragments = fragments.sort_values( + ["constant_smiles", "num_cuts"], ignore_index=True + ) + table = pa.Table.from_pandas( + fragments, preserve_index=False + ).replace_schema_metadata({FRAGMENT_OPTIONS_METADATA: json.dumps(options).encode()}) + fragments_path.parent.mkdir(parents=True, exist_ok=True) + temporary_path = fragments_path.with_suffix(".parquet.tmp") + pq.write_table(table, temporary_path, compression="zstd", row_group_size=50_000) + temporary_path.replace(fragments_path) + LOG.info(f"_export_fragmentations: wrote {len(fragments)} rows to {fragments_path}") + return fragments_path + + +def _fragment_dictionary( + fragments_path: Path, *, constants: Collection[str], molecules: Collection[str] +) -> tuple[pd.DataFrame, dict[str, list[int]]]: + """Fragmentation rows a query can pair with, and the universe's molecule map. + + Rows share a constant with a query fragmentation, or are one-cut rows whose + constant plus hydrogen is a query molecule. The map (normalised SMILES -> + node ids) serves the opposite hydrogen case. + """ + frames = [] + if constants: + frames.append( + pq.read_table( + fragments_path, + filters=[("constant_smiles", "in", sorted(set(constants)))], + ).to_pandas() + ) + if molecules: + frames.append( + pq.read_table( + fragments_path, + filters=[ + ("num_cuts", "==", 1), + ("constant_with_H_smiles", "in", sorted(set(molecules))), + ], + ).to_pandas() + ) + rows = ( + pd.concat(frames, ignore_index=True).drop_duplicates() + if frames + else pq.read_schema(fragments_path).empty_table().to_pandas() + ) + nodes = ( + pq.read_table(fragments_path, columns=["ligand_smiles_id", "normalized_smiles"]) + .to_pandas() + .drop_duplicates() + ) + molecule_ids = { + smiles: [int(value) for value in group] + for smiles, group in nodes.groupby("normalized_smiles")["ligand_smiles_id"] + } + return rows, molecule_ids + + +def query_ccd_mmp_pairs( + queries: Mapping[str, str], + data_dir: Path, + *, + max_variable_heavies: int | None = 10, + max_heavies_transf: int | None = None, +) -> pd.DataFrame: + """Matched molecular pairs between molecules outside the universe and the CCD. + + Runs mmpdb's pairing rule against the persisted fragmentation dictionary: a + query and a component are a pair when a fragmentation of each leaves the + same constant part (cut count and symmetry class included) with different + variable parts; a one-cut constant whose hydrogen-capped form is itself a + molecule of the other side pairs against the hydrogen fragment, as in + ``mmpdb index``; two enumerated-chirality constants never pair. SMIRKS come + from ``mmpdblib.index_algorithm.cansmirks``, so transformations are written + exactly as in ``ccd_mmp_pairs.parquet``. Defaults are mmpdb's index defaults + (``--max-variable-heavies 10``). + + Parameters + ---------- + queries : mapping + ``{query_id: smiles}`` for the molecules to place (novel or external). + data_dir : Path + Release directory holding ``ccd_dbs``. + max_variable_heavies, max_heavies_transf : int or None + mmpdb index filters on the variable part and on the change in its size. + + Returns + ------- + pd.DataFrame + One row per (query, component, shared core, transformation) with + ``query_id``, ``query_smiles``, ``ligand_smiles_id``, ``ccd_id``, + ``ligand_smiles``, ``transformation`` (query >> component), + ``shared_core_smiles``, ``num_cuts``, ``shared_core_num_heavy_atoms``. + + Notes + ----- + Components with no fragmentation of their own (very small molecules) cannot + be hydrogen partners, since the molecule map is read from the dictionary. + + TODO (discuss): the pair relation is symmetric; the directed quantity plinder + uses is core coverage per side (``shared_core_fraction`` in + ``ccd_mmp_pairs.parquet``), which this output lacks. Also whether mmpdb's + index defaults (10-atom variable cap, no coverage floor) and the downstream + 5-atom core floor are the cutoffs wanted for the CCD reference. + """ + from mmpdblib import ( + fragment_algorithm, + fragment_records, + fragment_types, + index_algorithm, + ) + + fragments_path = ccd_dbs_dir(data_dir) / "ccd_mmp_fragments.parquet" + if not fragments_path.is_file(): + raise FileNotFoundError(f"missing CCD fragmentation table: {fragments_path}") + options = json.loads( + pq.read_schema(fragments_path).metadata[FRAGMENT_OPTIONS_METADATA] + ) + fragment_filter = fragment_types.get_fragment_filter( + fragment_types.FragmentOptions(**options) + ) + records = {} + for query_id, smiles in queries.items(): + record = fragment_records.make_fragment_record_from_smiles( + smiles, fragment_filter + ) + if getattr(record, "errmsg", None): + LOG.warning( + f"query_ccd_mmp_pairs: cannot fragment {query_id}: {record.errmsg}" + ) + continue + records[query_id] = record + constants = { + fragmentation.constant_smiles + for record in records.values() + for fragmentation in record.fragmentations + } + molecules = {record.normalized_smiles for record in records.values()} + dictionary, molecule_ids = _fragment_dictionary( + fragments_path, constants=constants, molecules=molecules + ) + groups = { + key: group + for key, group in dictionary.groupby( + ["num_cuts", "constant_smiles", "constant_symmetry_class"], sort=False + ) + } + capped = dictionary[dictionary["num_cuts"] == 1].groupby("constant_with_H_smiles") + relabel_cache = index_algorithm.RelabelCache() + no_enumeration = fragment_algorithm.EnumerationLabel.NO_ENUMERATION + rows: list[dict[str, object]] = [] + + def pair( + query_id: str, + query_smiles: str, + query_molecule: str, + constant: tuple[int, str, str, int], + query_side: tuple[str, str, str, str, int], + target_id: int, + target_molecule: str, + target_side: tuple[str, str, str, str, int], + ) -> None: + """Append one pair if mmpdb's index filters admit it.""" + num_cuts, constant_smiles, constant_symmetry_class, constant_heavies = constant + ( + query_smiles_, + query_symmetry, + query_order, + query_label, + query_heavies, + ) = query_side + ( + target_smiles, + target_symmetry, + target_order, + target_label, + target_heavies, + ) = target_side + if max_variable_heavies is not None and ( + query_heavies > max_variable_heavies + or target_heavies > max_variable_heavies + ): + return + if target_smiles == query_smiles_ and target_order == query_order: + return + if target_molecule == query_molecule: # the query is that component + return + if query_label != no_enumeration and target_label != no_enumeration: + return + if ( + max_heavies_transf is not None + and abs(target_heavies - query_heavies) > max_heavies_transf + ): + return + smirks, shared_core = index_algorithm.cansmirks( + num_cuts, + query_smiles_, + query_symmetry, + query_order, + constant_smiles, + constant_symmetry_class, + target_smiles, + target_symmetry, + target_order, + relabel_cache, + ) + rows.append( + { + "query_id": query_id, + "query_smiles": query_smiles, + "ligand_smiles_id": int(target_id), + "transformation": smirks, + "shared_core_smiles": shared_core, + "num_cuts": int(num_cuts), + "shared_core_num_heavy_atoms": int(constant_heavies), + } + ) + + for query_id, record in records.items(): + for query in record.fragmentations: + constant = ( + query.num_cuts, + query.constant_smiles, + query.constant_symmetry_class, + query.constant_num_heavies, + ) + query_side = ( + query.variable_smiles, + query.variable_symmetry_class, + query.attachment_order, + query.enumeration_label, + query.variable_num_heavies, + ) + group = groups.get(constant[:3]) + if group is not None: + for target in group.itertuples(index=False): + pair( + query_id, + record.input_smiles, + record.normalized_smiles, + constant, + query_side, + target.ligand_smiles_id, + target.normalized_smiles, + ( + target.variable_smiles, + target.variable_symmetry_class, + target.attachment_order, + target.enumeration_label, + target.variable_num_heavies, + ), + ) + if query.num_cuts == 1: + # the query minus this substituent is itself a component + for target_id in molecule_ids.get(query.constant_with_H_smiles, []): + pair( + query_id, + record.input_smiles, + record.normalized_smiles, + constant, + query_side, + target_id, + query.constant_with_H_smiles, + HYDROGEN, + ) + if record.normalized_smiles in capped.groups: + # the query is a component minus one substituent + for target in capped.get_group(record.normalized_smiles).itertuples( + index=False + ): + pair( + query_id, + record.input_smiles, + record.normalized_smiles, + ( + 1, + target.constant_smiles, + target.constant_symmetry_class, + target.constant_num_heavies, + ), + HYDROGEN, + target.ligand_smiles_id, + target.normalized_smiles, + ( + target.variable_smiles, + target.variable_symmetry_class, + target.attachment_order, + target.enumeration_label, + target.variable_num_heavies, + ), + ) + pairs = pd.DataFrame( + rows, + columns=[ + "query_id", + "query_smiles", + "ligand_smiles_id", + "transformation", + "shared_core_smiles", + "num_cuts", + "shared_core_num_heavy_atoms", + ], + ).drop_duplicates() + components = load_ccd_components(data_dir)[ + ["ligand_smiles_id", "ccd_id", "ligand_rdkit_canonical_smiles"] + ].rename(columns={"ligand_rdkit_canonical_smiles": "ligand_smiles"}) + return pairs.merge(components, on="ligand_smiles_id", how="left").sort_values( + ["query_id", "ligand_smiles_id", "shared_core_smiles", "transformation"], + ignore_index=True, + ) + + +class CcdMatch(TypedDict): + """One ligand resolved against the CCD universe.""" + + match_kind: str + matched_ccd_ids: list[str] + component_ccd_ids: list[str] + + +class CcdIndex(NamedTuple): + """Lookups over the universe that :func:`match_ligand_to_ccd` needs.""" + + ccd_ids: frozenset[str] + smiles_to_ccd_ids: dict[ + str, list[str] + ] # canonical SMILES, stereo included -> codes + released_ids: frozenset[str] + + +def ccd_index(components: pd.DataFrame) -> CcdIndex: + """Build the matcher's lookups from :func:`ccd_component_table` output.""" + # both sides through canonical_smiles: re-canonicalising is not idempotent + # for a few dative/cage SMILES, so the stored string alone would not match + by_smiles: dict[str, list[str]] = {} + for ccd_id, smiles in zip( + components["ccd_id"].astype(str), + components["ligand_rdkit_canonical_smiles"].astype(str), + ): + by_smiles.setdefault(canonical_smiles(smiles) or smiles, []).append(ccd_id) + released = _ccd_chem_comp_table().query("pdbx_release_status == 'REL'")["id"] + return CcdIndex( + frozenset(components["ccd_id"].astype(str)), + by_smiles, + frozenset(released.astype(str)), + ) + + +def canonical_smiles(smiles: str | None) -> str | None: + """RDKit canonical SMILES with stereo, the form the CCD table stores.""" + from rdkit import Chem + + from plinder.core.utils.sanitize import mol_from_smiles + + if not smiles: + return None + mol = mol_from_smiles(smiles) + return None if mol is None else str(Chem.MolToSmiles(mol)) + + +def match_ligand_to_ccd( + ccd_code: str, ligand_smiles: str | None, index: CcdIndex +) -> CcdMatch: + """Resolve one ligand against the CCD universe by code, then by chemistry. + + ``ligand_smiles`` must come through :func:`canonical_smiles`, as the index + keys do. ``match_kind`` is one of + + ``exact`` + The ligand is a universe component: its single code is one, or its + whole-molecule canonical SMILES equals a component's. The second test + is what lets one molecule match however it was deposited, e.g. lactose + as ``LAT`` or as the linked sugars ``GAL-BGC``. Stereo is part of the + identity, as in the dataset's own ligand key: the ligand's SMILES + carries the stereo perceived from its coordinates, the component's the + stereo of its ideal coordinates, so cellobiose and maltose never match + lactose. + ``excluded`` + A single code that is a released CCD component the universe filters + out (ions, artifacts, placeholders): known, not novel. + ``novel`` + No component is this molecule. Relating it to the universe is the + fingerprint's job (:func:`query_ccd_tanimoto`, :func:`query_ccd_mmp_pairs`). + + ``component_ccd_ids`` lists a composite's codes that are universe + components, as annotation only: a missing component says nothing about + what the whole molecule is. + """ + codes = [code for code in str(ccd_code or "").split("-") if code] + matched: list[str] = [] + if len(codes) == 1 and codes[0] in index.ccd_ids: + matched = [codes[0]] + elif ligand_smiles: + matched = sorted(index.smiles_to_ccd_ids.get(ligand_smiles, [])) + if matched: + kind = "exact" + elif len(codes) == 1 and codes[0] in index.released_ids: + kind = "excluded" + else: + kind = "novel" + return { + "match_kind": kind, + "matched_ccd_ids": matched, + "component_ccd_ids": [code for code in codes if code in index.ccd_ids], + } + + +def load_ccd_components(data_dir: Path) -> pd.DataFrame: + """Load the persisted component universe the artifacts were built from. + + Always prefer this over rebuilding with :func:`ccd_component_table` when + joining against existing artifacts: node ids are positions in *this* table, + so a table built with different filters would silently mis-map every id. + """ + path = ccd_dbs_dir(data_dir) / "ccd_components.parquet" + if not path.is_file(): + raise FileNotFoundError(f"missing CCD component table: {path}") + return pd.read_parquet(path) + + +def build_ligand_ccd_match( + ligands: pd.DataFrame, + components: pd.DataFrame, + output_path: Path | None = None, +) -> pd.DataFrame: + """Map dataset ligands onto the CCD universe. + + Parameters + ---------- + ligands : pd.DataFrame + ``ligand_id``, ``ligand_ccd_code`` and ``ligand_smiles`` (the + whole-molecule SMILES; composites are one connected molecule), plus + components : pd.DataFrame + Output of :func:`ccd_component_table`. + output_path : Path or None + When given, write the join table as parquet. + + Returns + ------- + pd.DataFrame + ``ligand_id``, ``ligand_ccd_code``, ``match_kind``, ``matched_ccd_ids``, + ``ccd_node_ids`` (nodes of the matched components), ``component_ccd_ids``. + + Notes + ----- + Emitted as a sidecar join table rather than annotation columns, so building + these databases never contends with the index schema. + """ + index = ccd_index(components) + node_by_ccd = dict( + zip(components["ccd_id"].astype(str), components["ligand_smiles_id"]) + ) + canonical_of = { + smiles: canonical_smiles(smiles) + for smiles in ligands["ligand_smiles"].dropna().unique() + } + rows: list[dict[str, object]] = [] + for ligand_id, ccd_code, smiles in zip( + ligands["ligand_id"], ligands["ligand_ccd_code"], ligands["ligand_smiles"] + ): + match = match_ligand_to_ccd(str(ccd_code), canonical_of.get(smiles), index) + rows.append( + { + "ligand_id": ligand_id, + "ligand_ccd_code": ccd_code, + "match_kind": match["match_kind"], + "matched_ccd_ids": match["matched_ccd_ids"], + "ccd_node_ids": [int(node_by_ccd[c]) for c in match["matched_ccd_ids"]], + "component_ccd_ids": match["component_ccd_ids"], + } + ) + matches = pd.DataFrame(rows) + if output_path is not None: + output_path.parent.mkdir(parents=True, exist_ok=True) + temporary_path = output_path.with_suffix(".parquet.tmp") + temporary_path.unlink(missing_ok=True) + matches.to_parquet(temporary_path, index=False) + temporary_path.replace(output_path) + return matches + + +def make_ligand_ccd_match(*, data_dir: Path) -> Path: + """Write ``ccd_dbs/ligand_ccd_match.parquet`` for the collated annotation table.""" + annotation_path = data_dir / "index" / "annotation_table.parquet" + if not annotation_path.is_file(): + raise FileNotFoundError( + f"collate the annotation table first: {annotation_path}" + ) + columns = [ + "ligand_id", + "ligand_ccd_code", + "ligand_smiles", + ] + available = set(pq.read_schema(annotation_path).names) + ligands = pd.read_parquet( + annotation_path, columns=[c for c in columns if c in available] + ).drop_duplicates() + output_path = ccd_dbs_dir(data_dir) / "ligand_ccd_match.parquet" + build_ligand_ccd_match( + ligands, load_ccd_components(data_dir), output_path=output_path + ) + return output_path + + +def query_ccd_tanimoto( + queries: Mapping[str, str], data_dir: Path, *, minimum_similarity: float = 30.0 +) -> pd.DataFrame: + """ECFP4/1024 Tanimoto neighbours of molecules outside the universe. + + The same fingerprint, table and percentage cutoff as + :func:`~plinder.data.annotations.get_similarity_scores.ligand_scores`, so a + novel or external ligand (a composite included, through its whole-molecule + SMILES) is related to the CCD exactly as dataset ligands are to each other. + + Returns + ------- + pd.DataFrame + ``query_id``, ``query_smiles``, ``ligand_smiles_id``, + ``tanimoto_similarity_ecfp4_1024`` (percent), ``ccd_id``; best hit first. + """ + from rdkit import DataStructs + + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + from plinder.data.annotations.get_similarity_scores import ( + ECFP4_NBITS, + ECFP4_PARQUET_METADATA, + ECFP4_RADIUS, + ) + + fingerprint_path = ccd_fingerprint_path(data_dir) + metadata = pq.read_schema(fingerprint_path).metadata or {} + if any(metadata.get(key) != value for key, value in ECFP4_PARQUET_METADATA.items()): + raise ValueError("CCD fingerprint metadata is not ECFP4/1024") + table = pd.read_parquet( + fingerprint_path, columns=["ligand_smiles_id", "fingerprint"] + ) + fingerprints = [DataStructs.CreateFromBinaryText(v) for v in table["fingerprint"]] + node_ids = table["ligand_smiles_id"].astype(int).tolist() + minimum_fraction = minimum_similarity / 100.0 + rows: list[dict[str, object]] = [] + for query_id, smiles in queries.items(): + try: + fingerprint = mol2morgan_fp(smiles, radius=ECFP4_RADIUS, nbits=ECFP4_NBITS) + except Exception as exc: # noqa: BLE001 - one bad query must not abort + LOG.warning(f"query_ccd_tanimoto: cannot fingerprint {query_id}: {exc}") + continue + similarities = DataStructs.BulkTanimotoSimilarity(fingerprint, fingerprints) + rows.extend( + { + "query_id": query_id, + "query_smiles": smiles, + "ligand_smiles_id": node_id, + "tanimoto_similarity_ecfp4_1024": similarity * 100.0, + } + for node_id, similarity in zip(node_ids, similarities) + if similarity >= minimum_fraction + ) + hits = pd.DataFrame( + rows, + columns=[ + "query_id", + "query_smiles", + "ligand_smiles_id", + "tanimoto_similarity_ecfp4_1024", + ], + ) + components = load_ccd_components(data_dir)[["ligand_smiles_id", "ccd_id"]] + return hits.merge(components, on="ligand_smiles_id", how="left").sort_values( + ["query_id", "tanimoto_similarity_ecfp4_1024", "ligand_smiles_id"], + ascending=[True, False, True], + ignore_index=True, + ) + + +def ccd_parity_path(data_dir: Path) -> Path: + """Path of the CCD-vs-CCD PARITY-like score table.""" + return ccd_dbs_dir(data_dir) / "ccd_parity_scores.parquet" + + +@cache +def _ccd_named_mol(ccd_id: str) -> Mol | None: + """RDKit molecule of a CCD component carrying its atom names, or None.""" + from plinder.data.annotations.ligand_utils import _get_ccd_mol + + return _get_ccd_mol(ccd_id) + + +def _ccd_heavy_atoms(ccd_id: str) -> tuple[tuple[str, ...], frozenset[frozenset[str]]]: + """Heavy-atom names of a CCD component and its bonds as name pairs.""" + from plinder.core.structure.ccd_template import ccd_component_template + + template = ccd_component_template(ccd_id) + if template is None: + return (), frozenset() + return template.heavy, frozenset(frozenset((a, b)) for a, b, _ in template.bonds) + + +def _atom_names(mol: Mol) -> list[str]: + """PDB atom names when the molecule carries them, else atom indices.""" + names = [] + for index in range(mol.GetNumAtoms()): + info = mol.GetAtomWithIdx(index).GetPDBResidueInfo() + names.append(info.GetName().strip() if info else str(index)) + return names + + +def _parity_rows( + pairs: Sequence[tuple[Mol | None, Mol | None, bool]], *, threads: int +) -> pd.DataFrame: + """PARITY-like score, per-side coverage and fragment atom names per molecule pair. + + Each pair is ``(first, second, keep_alternatives)``; the scored fragment is + always the best of every equally good MCES, and with ``keep_alternatives`` + the others are stored after it. Score and coverages are percent. + """ + from concurrent.futures import ThreadPoolExecutor + + from rdkit import Chem + + from plinder.core.structure.smallmols_similarity import rascal_parity_match + + def row( + pair: tuple[Mol | None, Mol | None, bool], + ) -> tuple[float, float, float, list[list[str]], list[list[str]]]: + first, second, keep_alternatives = pair + if first is None or second is None: + return float("nan"), float("nan"), float("nan"), [], [] + first, second = Chem.Mol(first), Chem.Mol(second) + first.RemoveAllConformers() + second.RemoveAllConformers() + match = rascal_parity_match(first, second, all_best=keep_alternatives) + names_1, names_2 = _atom_names(first), _atom_names(second) + fragments = (match.atoms, *(match.alternatives if keep_alternatives else ())) + coverage_1, coverage_2 = match.coverage(first, second) + return ( + match.score(first, second) * 100.0, + coverage_1 * 100.0, + coverage_2 * 100.0, + [[names_1[i] for i in fragment] for fragment in fragments], + [[names_2[j] for j in fragment.values()] for fragment in fragments], + ) + + # Clone only active worker inputs; cached CCD molecules remain shared read-only. + with ThreadPoolExecutor(threads) as pool: + rows = list(pool.map(row, pairs)) + return pd.DataFrame( + rows, + columns=[ + "parity_similarity", + "parity_coverage_1", + "parity_coverage_2", + "fragment_atoms_1", + "fragment_atoms_2", + ], + ) + + +class CcdParityTable: + """Mono-to-mono PARITY-like matches keyed by CCD code pair, for composite scoring. + + Rows carry ``ccd_id_1``, ``ccd_id_2``, ``parity_similarity`` (percent), the + directional ``parity_coverage_1`` and ``parity_coverage_2`` (percent) and + the largest-fragment atom names ``fragment_atoms_1`` -> ``fragment_atoms_2``, + one list per equally good fragment, the scored one first. + + Notes + ----- + Each unordered pair is stored once, so the symmetric score and the fragment + mapping are not duplicated. The direction is resolved on access: ``1 -> 2`` + and ``2 -> 1`` read the same row, with the mapping inverted and the two + coverage columns swapped (:meth:`mapping`, :meth:`mappings`, + :meth:`coverage`). :meth:`directed` expands the table to one row per + direction in memory for joins on query and target. + + The class API works in fractions in [0, 1]; the parquet stores percent. + Coverage is the mean of the atom and bond fractions of one molecule matched, + see :meth:`RascalParityMatch.coverage`. A table built before the coverage + columns existed still loads, but :meth:`coverage` and :meth:`directed` raise + until it is rebuilt with :func:`build_ccd_parity_scores`. + """ + + def __init__(self, rows: pd.DataFrame) -> None: + self._rows: dict[tuple[str, str], tuple[float, list[dict[str, str]]]] = { + (first, second): ( + score / 100.0, + [dict(zip(one, other)) for one, other in zip(names_1, names_2)], + ) + for first, second, score, names_1, names_2 in rows[ + [ + "ccd_id_1", + "ccd_id_2", + "parity_similarity", + "fragment_atoms_1", + "fragment_atoms_2", + ] + ].itertuples(index=False, name=None) + if score == score + } + self._coverage: dict[tuple[str, str], tuple[float, float]] | None = ( + { + (first, second): (one / 100.0, other / 100.0) + for first, second, score, one, other in rows[ + [ + "ccd_id_1", + "ccd_id_2", + "parity_similarity", + "parity_coverage_1", + "parity_coverage_2", + ] + ].itertuples(index=False, name=None) + if score == score + } + if {"parity_coverage_1", "parity_coverage_2"} <= set(rows.columns) + else None + ) + + @classmethod + def load(cls, data_dir: Path) -> CcdParityTable: + """The precompiled table of :func:`build_ccd_parity_scores`.""" + codes = load_ccd_components(data_dir).set_index("ligand_smiles_id")["ccd_id"] + table = pd.read_parquet(ccd_parity_path(data_dir)) + table["ccd_id_1"] = table["ligand_smiles_id_1"].map(codes) + table["ccd_id_2"] = table["ligand_smiles_id_2"].map(codes) + return cls(table) + + @classmethod + def compute(cls, codes: Iterable[str], *, threads: int = 1) -> CcdParityTable: + """Match every pair of *codes* now, for small residue sets and tests.""" + unique = sorted(set(codes)) + mols = {code: _ccd_named_mol(code) for code in unique} + pairs = [(a, b) for k, a in enumerate(unique) for b in unique[k + 1 :]] + rows = _parity_rows( + [(mols[a], mols[b], True) for a, b in pairs], threads=threads + ) + rows.insert(0, "ccd_id_2", [b for _, b in pairs]) + rows.insert(0, "ccd_id_1", [a for a, _ in pairs]) + return cls(rows) + + def _lookup(self, first: str, second: str) -> tuple[float, list[dict[str, str]]]: + if (first, second) in self._rows: + return self._rows[(first, second)] + score, mappings = self._rows.get((second, first), (0.0, [])) + return score, [{q: p for p, q in mapping.items()} for mapping in mappings] + + def similarity(self, first: str, second: str) -> float: + """Node kernel: 1 for identical codes, the table score, 0 when absent.""" + return 1.0 if first == second else self._lookup(first, second)[0] + + def _coverages(self) -> dict[tuple[str, str], tuple[float, float]]: + if self._coverage is None: + raise ValueError( + "the parity table has no coverage columns; rebuild it with " + "build_ccd_parity_scores" + ) + return self._coverage + + def coverage(self, first: str, second: str) -> float: + """Fraction of *first* matched by *second*: 1 for identical codes, 0 when absent. + + Directional, unlike :meth:`similarity`: a small molecule inside a larger + one is fully covered as *first* and only partly as *second*. + """ + if first == second: + return 1.0 + coverages = self._coverages() + if (first, second) in coverages: + return coverages[(first, second)][0] + return coverages.get((second, first), (0.0, 0.0))[1] + + def directed(self) -> pd.DataFrame: + """One row per direction: ``query_ccd_id``, ``target_ccd_id``, + ``parity_similarity`` and the ``parity_coverage`` of the query, in [0, 1]. + """ + rows = [] + for (first, second), (one, other) in self._coverages().items(): + score = self._rows[(first, second)][0] + rows += [(first, second, score, one), (second, first, score, other)] + return pd.DataFrame( + rows, + columns=[ + "query_ccd_id", + "target_ccd_id", + "parity_similarity", + "parity_coverage", + ], + ) + + def mappings(self, first: str, second: str) -> list[dict[str, str]]: + """Equally good largest fragments of *first* onto *second*, scored one first.""" + if first == second: + return [{name: name for name in _ccd_heavy_atoms(first)[0]}] + return self._lookup(first, second)[1] + + def mapping(self, first: str, second: str) -> dict[str, str]: + """The scored fragment of *first* onto *second*; empty when absent.""" + return next(iter(self.mappings(first, second)), {}) + + +def build_ccd_parity_scores( + components: pd.DataFrame, + data_dir: Path, + *, + threads: int = 4, + batch_size: int = 5000, +) -> Path: + """Score every ECFP4 edge of the CCD universe with :func:`rascal_parity_score`. + + The Tanimoto shards written by :func:`build_ccd_tanimoto_scores` are the + prefilter: each unordered pair above the ECFP4 cutoff is scored once, so the + graph-based score never runs over the all-pairs matrix. Molecules are built + from the CCD atoms so the stored fragment carries CCD atom names, which is + what :func:`composite_parity` joins on. A pair with an unbuildable molecule + scores NaN rather than being dropped. + + Returns + ------- + Path + Parquet with ``ligand_smiles_id_1 < ligand_smiles_id_2``, + ``tanimoto_similarity_ecfp4_1024``, ``parity_similarity`` (percent), + the directional ``parity_coverage_1`` and ``parity_coverage_2`` (percent + of each molecule matched, see :meth:`RascalParityMatch.coverage`) and + the largest-fragment atom names ``fragment_atoms_1`` -> ``fragment_atoms_2``. + """ + scores_dir = ccd_dbs_dir(data_dir) / "ligand_scores" + edges = pd.concat( + [ + pd.read_parquet(shard) + for shard in sorted(scores_dir.glob("ccd_scores_*.parquet")) + ], + ignore_index=True, + ) + edges = edges[edges["query_ligand_id"] < edges["target_ligand_id"]].rename( + columns={ + "query_ligand_id": "ligand_smiles_id_1", + "target_ligand_id": "ligand_smiles_id_2", + } + ) + codes = components.set_index("ligand_smiles_id")["ccd_id"] + # only residues carry linkages, so only their pairs need alternative fragments + linking = components.set_index("ligand_smiles_id")["ccd_type"].str.contains( + "LINKING", case=False + ) + edges = edges.sort_values( + ["ligand_smiles_id_1", "ligand_smiles_id_2"], ignore_index=True + ) + output_path = ccd_parity_path(data_dir) + temporary_path = output_path.with_suffix(".parquet.tmp") + temporary_path.unlink(missing_ok=True) + schema = pa.schema( + [ + ("ligand_smiles_id_1", pa.int32()), + ("ligand_smiles_id_2", pa.int32()), + ("tanimoto_similarity_ecfp4_1024", pa.float32()), + ("parity_similarity", pa.float64()), + ("parity_coverage_1", pa.float64()), + ("parity_coverage_2", pa.float64()), + ("fragment_atoms_1", pa.list_(pa.list_(pa.string()))), + ("fragment_atoms_2", pa.list_(pa.list_(pa.string()))), + ] + ) + try: + with pq.ParquetWriter(temporary_path, schema) as writer: + for start in range(0, len(edges), batch_size): + batch = edges.iloc[start : start + batch_size].reset_index(drop=True) + pairs = [ + ( + _ccd_named_mol(codes[i]), + _ccd_named_mol(codes[j]), + bool(linking[i] and linking[j]), + ) + for i, j in batch[ + ["ligand_smiles_id_1", "ligand_smiles_id_2"] + ].itertuples(index=False, name=None) + ] + scored = pd.concat( + [batch, _parity_rows(pairs, threads=threads)], axis=1 + ) + writer.write_table( + pa.Table.from_pandas(scored, schema=schema, preserve_index=False) + ) + if (start // batch_size + 1) % 20 == 0: + LOG.info( + "build_ccd_parity_scores: scored %s/%s edges", + min(start + batch_size, len(edges)), + len(edges), + ) + except Exception: + temporary_path.unlink(missing_ok=True) + raise + temporary_path.replace(output_path) + LOG.info(f"build_ccd_parity_scores: scored {len(edges)} edges into {output_path}") + return output_path + + +def query_ccd_parity( + queries: Mapping[str, str], + data_dir: Path, + *, + minimum_similarity: float = 30.0, + threads: int = 4, +) -> pd.DataFrame: + """PARITY-like scores of molecules outside the universe against their ECFP4 neighbours. + + Extends the precompiled CCD-vs-CCD table to ligands that only exist at + dataset build time (novel molecules, composites through their whole-molecule + SMILES): the same Tanimoto prefilter as :func:`query_ccd_tanimoto`, then the + same score as :func:`build_ccd_parity_scores` on each hit. + + Returns + ------- + pd.DataFrame + :func:`query_ccd_tanimoto` columns plus ``parity_similarity`` and the + directional ``parity_coverage_1`` (query) and ``parity_coverage_2`` + (universe molecule), all percent; best PARITY-like hit first. + """ + hits = query_ccd_tanimoto(queries, data_dir, minimum_similarity=minimum_similarity) + from plinder.core.utils.sanitize import mol_from_smiles + + smiles = load_ccd_components(data_dir).set_index("ligand_smiles_id")[ + "ligand_rdkit_canonical_smiles" + ] + mols = {value: mol_from_smiles(value) for value in set(hits["query_smiles"])} + pairs = [ + (mols[query], mol_from_smiles(smiles[node]), False) + for query, node in hits[["query_smiles", "ligand_smiles_id"]].itertuples( + index=False, name=None + ) + ] + scored = _parity_rows(pairs, threads=threads) + for column in ("parity_similarity", "parity_coverage_1", "parity_coverage_2"): + hits[column] = scored[column] + return hits.sort_values( + ["query_id", "parity_similarity", "ligand_smiles_id"], + ascending=[True, False, True], + ignore_index=True, + ) + + +def make_ccd_ligand_dbs( + *, + data_dir: Path, + scratch_dir: Path, + threads: int = 4, + force_update: bool = False, + limit: int | None = None, + build_tanimoto_scores: bool = True, + build_parity_scores: bool = False, + minimum_similarity: float = 30.0, +) -> Path: + """Build CCD-anchored MMP and ECFP4 databases, optionally scoring PARITY. + + Parameters + ---------- + data_dir : Path + Release directory; artifacts land in ``/ccd_dbs``. + scratch_dir : Path + Working area for the mmpdb fragment/index run. + threads : int + Parallelism for the mmpdb fragmentation and indexing steps. + force_update : bool + Rebuild even when the manifest matches. + limit : int or None + Restrict to the first *limit* released components (testing aid). + build_tanimoto_scores : bool + Build the Tanimoto edges. + build_parity_scores : bool + Also score every retained CCD pair with PARITY. This is an expensive + optional step; targeted PARITY queries remain available separately. + minimum_similarity : float + ECFP4 Tanimoto percentage cutoff for retained pairs. + + Returns + ------- + Path + The ``ccd_dbs`` directory. + + Notes + ----- + The manifest records the component universe, mmpdb version, and score + settings. Matching builds reuse their files; changed settings rebuild them. + """ + import json + + from plinder.data.annotations.mmpdb_utils import _mmpdb_version + + output_dir = ccd_dbs_dir(data_dir) + output_dir.mkdir(parents=True, exist_ok=True) + components_path = output_dir / "ccd_components.parquet" + # Written into a ``fingerprints/`` subdirectory so the existing Tanimoto + # scorer (which resolves ``/fingerprints/ligands_per_smiles.parquet`` + # internally) runs against this universe with ``data_dir=ccd_dbs`` and no + # change to its signature. + ecfp_path = ccd_fingerprint_path(data_dir) + mmp_path = output_dir / "ccd_mmp_pairs.parquet" + fragments_path = output_dir / "ccd_mmp_fragments.parquet" + exclusions_path = output_dir / "ccd_mmp_exclusions.tsv" + manifest_path = output_dir / "ccd_dbs.manifest.json" + + components = ccd_component_table(limit=limit) + if components.empty: + raise ValueError("the CCD component universe is empty") + if build_parity_scores and not build_tanimoto_scores: + raise ValueError("PARITY scoring requires Tanimoto score shards") + manifest = { + "ccd_universe_signature": ccd_universe_signature(components), + "num_components": int(len(components)), + "mmpdb_version": _mmpdb_version(), + "minimum_similarity": minimum_similarity, + "build_tanimoto_scores": build_tanimoto_scores, + "build_parity_scores": build_parity_scores, + } + + artifacts: tuple[Path, ...] = ( + components_path, + ecfp_path, + mmp_path, + fragments_path, + exclusions_path, + manifest_path, + ) + if build_tanimoto_scores: + artifacts += tuple( + output_dir / "ligand_scores" / f"ccd_scores_{i:04d}.parquet" + for i in range((len(components) + 4_999) // 5_000) + ) + if build_parity_scores: + artifacts += (ccd_parity_path(data_dir),) + if not force_update and all(path.is_file() for path in artifacts): + try: + cached = json.loads(manifest_path.read_text()) + except (OSError, ValueError): + cached = None + if cached == manifest: + LOG.info("make_ccd_ligand_dbs: artifacts already match the build settings") + return output_dir + + temporary_components = components_path.with_suffix(".parquet.tmp") + temporary_components.unlink(missing_ok=True) + components.to_parquet(temporary_components, index=False) + temporary_components.replace(components_path) + + build_ccd_ecfp_db(components, ecfp_path) + build_ccd_mmp_db( + components, + mmp_path, + scratch_dir=Path(scratch_dir), + threads=threads, + fragments_path=fragments_path, + exclusions_path=exclusions_path, + ) + if build_tanimoto_scores: + build_ccd_tanimoto_scores( + components, + data_dir, + minimum_similarity=minimum_similarity, + ) + if build_parity_scores: + build_ccd_parity_scores(components, data_dir, threads=threads) + manifest_path.write_text(json.dumps(manifest, indent=2, sort_keys=True)) + LOG.info(f"make_ccd_ligand_dbs: built {len(components)} components -> {output_dir}") + return output_dir + + +def ccd_code_sequence(ccd_code: str) -> list[str]: + """Ordered component codes of a (possibly composite) ligand code. + + No CCD id contains ``-`` (ids are at most five characters), so splitting on + the hyphen recovers the components unambiguously. + """ + return [code for code in str(ccd_code).split("-") if code] + + +# Linear sequence identity is the weak point of composite comparison. It is +# correct for genuinely linear composites (peptides, oligonucleotides) but wrong +# in two ways for branched ones, chiefly glycans: +# 1. A glycan is a tree, not a chain, so linear identity cannot express branch +# topology - two different topologies over the same residues score 1.0. +# 2. ``ccd_code`` is the chain's residue order, i.e. one arbitrary traversal. +# The same glycan deposited with a different residue order linearises +# differently and scores < 1.0 against itself. +# Prefer :func:`composite_similarity`, which follows the bond graph instead: a +# branched composite and the linear reading of its own code string are identical +# to this function and distinct to that one. This one stays for records that +# carry only a code string and no structure. +# +# TODO: neither comparison is chirality-aware, so stereoisomeric residues are +# interchangeable here (GLC/GAL/MAN all score 1.0 against each other). That is +# consistent with the rest of the stack - plinder's ECFP4 fingerprints set +# ``include_chirality: false`` and MMP fragmentation is likewise achiral - so +# making this one component stereo-aware would introduce an inconsistency rather +# than remove one. Revisit only as a stack-wide change: chirality-aware ECFP4 +# does separate stereoisomeric hexoses, which the achiral form scores identical, +# so the signal is available if the whole similarity stack moves together. Note that MCES (RascalMCES) and distance-geometry bounds matrices +# were both measured stereo-blind, so neither is a shortcut to it. +def component_sequence_identity(query: Sequence[str], target: Sequence[str]) -> float: + """Fractional identity between two component-code sequences. + + Parameters + ---------- + query, target : sequence of str + Ordered CCD component codes, e.g. ``["SER", "TPO", "GLY"]`` for a + peptide, ``["DA", "DT", "DG"]`` for DNA, ``["NAG", "BMA"]`` for a glycan. + + Returns + ------- + float + Identity in ``[0, 1]``: matched positions over the longer sequence. + + Notes + ----- + Applies to **any covalently-linked biopolymer composite** - peptide, RNA/DNA + or oligosaccharide - because in every case the discriminating signal is the + component sequence, not the chemistry: + + - mmpdb cuts rotatable single bonds. The peptide backbone amide and the + nucleic-acid phosphodiester are both such bonds, so every peptide and + every oligonucleotide shatters into the same repeating residue fragments. + - ECFP4's radius-2 window is dominated by the repeating backbone motif + (``-NH-CO-CH-`` or sugar-phosphate). Nucleic acids are *worse* than + peptides here: with only four canonical nucleotides the fingerprint space + is far more degenerate than with twenty amino acids. + - Worst of all for sugars: plinder builds ECFP4 with + ``include_chirality=false``, so hexose stereoisomers (glucose / galactose + / mannose) have **identical connectivity and therefore identical + fingerprints**. Nothing but the component code separates them. + + Alignment uses :class:`difflib.SequenceMatcher` over tokens, since residue + codes are multi-character and the protein-sequence aligners do not apply. + + Caveat: this models a **linear** sequence. Branched glycans are trees + flattened into residue order, so identity here is a weak proxy for them - + exact-set or topology-aware comparison is more appropriate for branched + composites. + """ + query = list(query) + target = list(target) + if not query or not target: + return 0.0 + matcher = SequenceMatcher(a=query, b=target, autojunk=False) + matched = sum(block.size for block in matcher.get_matching_blocks()) + return matched / max(len(query), len(target)) + + +def match_composite_by_sequence( + ccd_code: str, + reference_codes: Mapping[str, str], + *, + min_identity: float = 0.8, +) -> list[tuple[str, float]]: + """Rank reference ligands whose component-code sequence matches the query. + + Works for any biopolymer composite (peptide, RNA/DNA, oligosaccharide); see + :func:`component_sequence_identity` for why sequence beats chemistry here. + + Parameters + ---------- + ccd_code : str + Query ligand code (composite, hyphen-joined). + reference_codes : mapping + ``{reference_id: ccd_code}`` to compare against. + min_identity : float + Minimum fractional identity to report. + + Returns + ------- + list of (reference_id, identity) + Sorted by descending identity; empty when nothing clears the threshold. + + Notes + ----- + The sequence arm of the matching strategy: name first, chemistry never. Use + it instead of fingerprint or MMP similarity for any linked-residue + composite. + """ + query_sequence = ccd_code_sequence(ccd_code) + if not query_sequence: + return [] + matches: list[tuple[str, float]] = [] + for reference_id, reference_code in reference_codes.items(): + identity = component_sequence_identity( + query_sequence, ccd_code_sequence(reference_code) + ) + if identity >= min_identity: + matches.append((reference_id, identity)) + matches.sort(key=lambda item: (-item[1], item[0])) + return matches + + +class ResidueGraph(NamedTuple): + """Rooted residue-level graph of a composite ligand. + + ``labels[i]`` is residue *i*'s CCD code, ``adjacency[i]`` the residues it is + covalently bonded to, and ``roots`` the residues that only accept linkages. + This is the connectivity ``ccd_code`` cannot express: the code string is one + arbitrary traversal, so any comparison built on it is order-dependent and + blind to branching. + + The rooting matters as much as the edges. Undirected, a linear and a + branched trisaccharide are the same three-node path, so a comparison free to + pick its own roots scores them identical. ``roots`` fixes the traversal + chemically instead - see :func:`residue_graph_from_atoms`. + + ``donors[i]`` holds the residues donating a linkage into residue *i*, i.e. + the edges directed by chemistry. It orients traversal of a macrocycle, which + has no terminus to root at, and may be left empty for a graph built without + structural information. + + ``atoms[i]`` is the heavy-atom names present in residue *i* and ``links`` + each inter-residue bond as ``(i, j, atom_in_i, atom_in_j)``; both empty for + a graph built without structural information. + """ + + labels: tuple[str, ...] + adjacency: tuple[frozenset[int], ...] + roots: tuple[int, ...] + donors: tuple[frozenset[int], ...] = () + atoms: tuple[frozenset[str], ...] = () + links: tuple[tuple[int, int, str, str], ...] = () + + def donors_of(self, residue: int) -> frozenset[int]: + """Residues donating a linkage into *residue*, empty when undirected.""" + return self.donors[residue] if self.donors else frozenset() + + @property + def is_connected(self) -> bool: + """Whether every residue is reachable from the first one.""" + if not self.labels: + return True + seen = {0} + stack = [0] + while stack: + for neighbour in self.adjacency[stack.pop()]: + if neighbour not in seen: + seen.add(neighbour) + stack.append(neighbour) + return len(seen) == len(self.labels) + + @property + def is_tree(self) -> bool: + edges = sum(len(neighbours) for neighbours in self.adjacency) // 2 + return edges == len(self.labels) - 1 and self.is_connected + + +def residue_graph_from_atoms(atoms: struc.AtomArray) -> ResidueGraph: + """Build the rooted residue graph of a ligand from its bond graph. + + Parameters + ---------- + atoms : struc.AtomArray + Ligand atoms carrying ``bonds``, as produced by ``build_biounit``. + + Returns + ------- + ResidueGraph + Residues as nodes, inter-residue covalent bonds as edges, rooted at the + residues that only accept linkages. + + Raises + ------ + ValueError + If the atoms carry no bond graph, which is the whole input here. + + Notes + ----- + Linkages are directed by the chemistry of the bond rather than by residue + numbering, which is not comparable across entries. In both families plinder + sees, one side donates a carbon and the other accepts through a heteroatom: + a glycosidic bond runs anomeric ``C1`` into the next ring's oxygen, a + peptide bond runs carbonyl ``C`` into the next residue's nitrogen. Directing + every linkage donor -> acceptor therefore roots the graph at the reducing + end of a glycan and the C-terminus of a peptide, both canonical and both + derived from the structure alone. + + Cyclic residue graphs (cyclic peptides, macrocycles) have no such terminus; + every residue is then reported as a root, and comparison falls back to the + best alignment over root pairs. + """ + import biotite.structure as structure + + if atoms.bonds is None: + raise ValueError("residue_graph_from_atoms requires bonded atoms") + + starts = structure.get_residue_starts(atoms, add_exclusive_stop=True) + residue_of_atom: dict[int, int] = {} + labels: list[str] = [] + for index, (start, stop) in enumerate(zip(starts[:-1], starts[1:])): + labels.append(str(atoms.res_name[start])) + for atom_index in range(int(start), int(stop)): + residue_of_atom[atom_index] = index + + elements = [str(value).upper() for value in atoms.element] + names = [str(value) for value in atoms.atom_name] + present: list[set[str]] = [set() for _ in labels] + for atom_index, residue in residue_of_atom.items(): + if elements[atom_index] not in ("H", "D"): + present[residue].add(names[atom_index]) + adjacency: list[set[int]] = [set() for _ in labels] + donors: list[set[int]] = [set() for _ in labels] + donates: set[int] = set() + links: list[tuple[int, int, str, str]] = [] + for first, second, _ in atoms.bonds.as_array(): + left = residue_of_atom.get(int(first)) + right = residue_of_atom.get(int(second)) + if left is None or right is None or left == right: + continue + adjacency[left].add(right) + adjacency[right].add(left) + links.append((left, right, names[int(first)], names[int(second)])) + left_element, right_element = elements[int(first)], elements[int(second)] + if left_element == "C" and right_element != "C": + donates.add(left) + donors[right].add(left) + elif right_element == "C" and left_element != "C": + donates.add(right) + donors[left].add(right) + + roots = tuple(index for index in range(len(labels)) if index not in donates) + graph = ResidueGraph( + tuple(labels), + tuple(frozenset(entry) for entry in adjacency), + roots or tuple(range(len(labels))), + tuple(frozenset(entry) for entry in donors), + tuple(frozenset(entry) for entry in present), + tuple(links), + ) + if len(labels) > 1 and not graph.is_connected: + # plinder builds ligands as connected components of the covalent graph, + # so a disconnected result means unrelated residues were passed in + # together and any similarity computed from it would be meaningless. + LOG.warning( + "residue graph is disconnected: %d residues (%s) with no single " + "covalent component; these are separate ligands, not a composite", + len(labels), + "-".join(labels), + ) + return graph + + +def ccd_code_residue_graph(ccd_code: str) -> ResidueGraph: + """Residue graph implied by a hyphenated ``ccd_code``, assuming linearity. + + Fallback for records that carry only the code string. It reproduces the + linear assumption of :func:`component_sequence_identity`, so prefer + :func:`residue_graph_from_atoms` whenever the structure is available. + """ + labels = ccd_code_sequence(ccd_code) + adjacency = [ + frozenset( + neighbour + for neighbour in (index - 1, index + 1) + if 0 <= neighbour < len(labels) + ) + for index in range(len(labels)) + ] + return ResidueGraph(tuple(labels), tuple(adjacency), (0,) if labels else ()) + + +def _exact_label_similarity(first: str, second: str) -> float: + return 1.0 if first == second else 0.0 + + +def _rooted_children(graph: ResidueGraph, root: int) -> tuple[tuple[int, ...], ...]: + """Spanning tree from *root*, as a child list per residue. + + Descends against the direction of donation, so from a residue the traversal + reaches the residues that donate into it and never the one it donates to. + On a tree this reproduces the graph exactly; on a macrocycle, where every + residue both donates and accepts, it unrolls the ring into a path whose + direction is set by the linkage chemistry rather than by residue numbering, + which is what makes the score invariant to rotating the residue order. + Edges whose direction is undetermined are traversed either way. + """ + children: list[tuple[int, ...]] = [() for _ in graph.labels] + seen = {root} + queue = deque([root]) + while queue: + node = queue.popleft() + descend = [] + for neighbour in sorted(graph.adjacency[node]): + if neighbour in seen or node in graph.donors_of(neighbour): + continue + seen.add(neighbour) + descend.append(neighbour) + queue.append(neighbour) + children[node] = tuple(descend) + return tuple(children) + + +def _align_rooted( + query: ResidueGraph, + target: ResidueGraph, + children_query: tuple[tuple[int, ...], ...], + children_target: tuple[tuple[int, ...], ...], + root_query: int, + root_target: int, + similarity: Callable[[str, str], float], +) -> tuple[float, list[tuple[int, int]]]: + """Best alignment of two spanning trees: summed node score and aligned pairs. + + Each residue match is weighted by how well the two residues' linkage counts + agree. The spanning tree necessarily drops any ring-closing edge, so without + this a macrocycle and the open chain of the same residues would align + perfectly; degree is where that edge survives. + """ + from scipy.optimize import linear_sum_assignment + + memo: dict[tuple[int, int], tuple[float, list[tuple[int, int]]]] = {} + + def linkage_agreement(a: int, b: int) -> float: + # Smoothed, so a free residue (degree 0) is merely a poor match for a + # linked one rather than an impossible one. An unsmoothed ratio zeroes + # that pair outright, which would score every mono-residue ligand 0.0 + # against every composite containing it - worse than the whole-molecule + # fingerprint this is meant to improve on. + degree_query = len(query.adjacency[a]) + degree_target = len(target.adjacency[b]) + return (1 + min(degree_query, degree_target)) / ( + 1 + max(degree_query, degree_target) + ) + + def score(a: int, b: int) -> tuple[float, list[tuple[int, int]]]: + cached = memo.get((a, b)) + if cached is not None: + return cached + total = similarity(query.labels[a], target.labels[b]) * linkage_agreement(a, b) + pairs = [(a, b)] + kids_query, kids_target = children_query[a], children_target[b] + if kids_query and kids_target: + scored = [[score(ca, cb) for cb in kids_target] for ca in kids_query] + matrix = np.array([[value for value, _ in row] for row in scored]) + rows, columns = linear_sum_assignment(-matrix) + for row, column in zip(rows, columns): + total += float(matrix[row, column]) + pairs += scored[row][column][1] + memo[(a, b)] = (total, pairs) + return total, pairs + + return score(root_query, root_target) + + +def _best_alignment( + query: ResidueGraph, target: ResidueGraph, similarity: Callable[[str, str], float] +) -> tuple[float, list[tuple[int, int]]]: + """Best root pairing: summed node score and the one-to-one residue pairs. + + A single residue has no topology to orient, so against a composite it is + tried at every residue rather than only at the roots. + """ + if not query.labels or not target.labels: + return 0.0, [] + roots_a = query.roots if len(target.labels) > 1 else range(len(query.labels)) + roots_b = target.roots if len(query.labels) > 1 else range(len(target.labels)) + return max( + ( + _align_rooted( + query, + target, + _rooted_children(query, root_a), + _rooted_children(target, root_b), + root_a, + root_b, + similarity, + ) + for root_a in roots_a + for root_b in roots_b + ), + key=lambda item: item[0], + ) + + +def composite_similarity( + query: ResidueGraph, + target: ResidueGraph, + *, + node_similarity: Callable[[str, str], float] | None = None, +) -> float: + """Similarity of two composite ligands following their connectivity. + + A rooted tree alignment: residues match residues by a node score and + subtrees are aligned recursively, each level resolved by an optimal (1:1) + assignment between the two child sets. Unlike sequence identity this follows + the actual bond graph, so branch topology is respected and the arbitrary + residue order in ``ccd_code`` is irrelevant. + + This is *not* Feature Trees (Rarey & Dixon 1998), though it shares the + tree-alignment shape and, with a graded ``node_similarity``, the fuzzy node + comparison. FTrees' defining step is a split search in which one node may + match a contiguous *set* of nodes; matching here is strictly one residue to + one residue. + + That 1:1 restriction is a real limitation, not a free simplification. The + CCD assigns single codes to molecules that are chemically composites + (``LAT`` for the same molecule as ``GAL-BGC``, ``SUC`` for ``GLC-FRU``, + ``GSH`` for a tripeptide), so the same chemistry does appear at two + granularities, and this function scores such pairs 0.0 - it can only see + residue labels, which share nothing across a regrouping. + + This function therefore measures topology agreement *given* a decomposition, + and is only meaningful between ligands decomposed comparably. For a measure + that does not assume that, use :func:`ligand_features` with + :func:`ligand_similarity`, where molecular and residue descriptions share + one feature space and the decomposition is not privileged. + + Parameters + ---------- + query, target : ResidueGraph + Rooted residue graphs, e.g. from :func:`residue_graph_from_atoms`. + node_similarity : callable, optional + ``(code_a, code_b) -> [0, 1]``. Defaults to exact CCD-code identity; + pass :func:`ccd_node_similarity` to let chemically similar residues + match partially, so ``A-TYR-B`` and ``A-PHE-B`` score as near-misses + rather than as a plain mismatch. Note that a graded kernel also raises + the floor for unrelated composites - every amino acid shares backbone + chemistry - so thresholds tuned for exact matching are too permissive + under it. + + Returns + ------- + float + Score in ``[0, 1]``, normalised by the larger residue count, so a + subgraph match is penalised by the residues it leaves unmatched. Each + residue match is additionally weighted by how well the two residues' + linkage counts agree, which is what separates a macrocycle from the + open chain of the same residues. + + Notes + ----- + Only the roots recorded on each graph are tried, which is what keeps a + linear and a branched composite distinguishable; a single residue, having + no topology, is tried at every residue of the other graph. Residue graphs run to a + handful of nodes, so the assignment at each level is negligible. + + Comparison runs over the spanning tree from each root (see + :func:`_rooted_children`), so a macrocycle is handled like any other graph + rather than recursing around its ring. + """ + best, _ = _best_alignment(query, target, node_similarity or _exact_label_similarity) + return best / max(len(query.labels), len(target.labels)) + + +def _present_atoms(graph: ResidueGraph, residue: int) -> frozenset[str]: + """Heavy atoms of a residue: the structure's when recorded, else the component's.""" + if graph.atoms: + return graph.atoms[residue] + return frozenset(_ccd_heavy_atoms(graph.labels[residue])[0]) + + +def _present_bonds(graph: ResidueGraph, residue: int) -> int: + """Component bonds whose both atoms are present in the residue.""" + present = _present_atoms(graph, residue) + return sum(bond <= present for bond in _ccd_heavy_atoms(graph.labels[residue])[1]) + + +def ligand_parity( + query: ResidueGraph, + target: ResidueGraph, + table: CcdParityTable, + query_mol: Mol, + target_mol: Mol, +) -> float: + """PARITY-like similarity of two ligands, assembled or whole-molecule as fits. + + Two composites are assembled from the mono table by :func:`composite_parity`. + When either ligand is a single residue the whole molecules go through + :func:`rascal_parity_score`: a mono may span several residues of the other + side, which one-to-one residue alignment cannot express, and one molecule + of residue size keeps the engine in its fast range. + """ + from plinder.core.structure.smallmols_similarity import rascal_parity_score + + if min(len(query.labels), len(target.labels)) <= 1: + return rascal_parity_score(query_mol, target_mol, stereo=False) + return composite_parity(query, target, table) + + +def _rewired(mapping: dict[str, str], atom: str, image: str) -> dict[str, str]: + """*mapping* with ``atom -> image``, the displaced images swapped to stay one-to-one.""" + rewired = dict(mapping) + holder = next((p for p, q in mapping.items() if q == image), None) + if holder is not None: + if atom in mapping: + rewired[holder] = mapping[atom] + else: + del rewired[holder] + rewired[atom] = image + return rewired + + +def _fragment_bonds(first: str, second: str, mapping: dict[str, str]) -> int: + """Bonds of *first* inside the fragment whose images are bonds of *second*.""" + bonds_second = _ccd_heavy_atoms(second)[1] + return sum( + frozenset(mapping[p] for p in bond) in bonds_second + for bond in _ccd_heavy_atoms(first)[1] + if bond <= mapping.keys() + ) + + +def composite_parity( + query: ResidueGraph, target: ResidueGraph, table: CcdParityTable +) -> float: + """PARITY-like similarity of two composites assembled from mono-to-mono matches. + + Residues are aligned one-to-one with the table as node kernel; each aligned + pair contributes its largest matched fragment, restricted to the atoms the + structure actually holds (a linked residue has lost its leaving atom); a + linkage counts, and joins the two fragments, only when both mappings carry + its atoms onto the partner linkage. The assembled match is a common + subgraph of the two molecules, so the score sits at or just below the + whole-molecule :func:`rascal_parity_score`. No stereo term, as in PARITY. + + Residues match one-to-one, so a single residue that spans several residues + of the other side (chitotriose against NAG-NAG-NAG) is credited for one of + them; :func:`ligand_parity` routes such pairs to the whole-molecule engine. + + Where the table holds several equally good fragments for a residue pair, + the one carrying the most linkage atoms onto the partner's linkage is taken, + then the biggest, then the first in the table's fixed order, so the choice + is deterministic and no atom is used twice on either side. A fragment that + misses a linkage atom is also tried rewired onto it (a beta1-4 against a + beta1-6 chain keeps the chain connected at the cost of the two displaced + hydroxyl bonds, as the whole-molecule engine does). + """ + _, pairs = _best_alignment(query, target, table.similarity) + partner = dict(pairs) + target_links = {(i, j): (p, q) for i, j, p, q in target.links} + target_links |= {(j, i): (q, p) for i, j, p, q in target.links} + # link atoms each residue should carry onto its partner's linkage + wanted: dict[int, dict[str, str]] = {a: {} for a, _ in pairs} + for i, j, p, q in query.links: + link = target_links.get((partner.get(i, -1), partner.get(j, -1))) + if link: + wanted[i][p], wanted[j][q] = link + fragments: dict[int, dict[str, str]] = {} + bonds = 0 + for a, b in pairs: + present_a, present_b = _present_atoms(query, a), _present_atoms(target, b) + candidates = [ + {p: q for p, q in mapping.items() if p in present_a and q in present_b} + for mapping in table.mappings(query.labels[a], target.labels[b]) + ] or [{}] + candidates += [ + _rewired(mapping, p, r) + for mapping in list(candidates) + for p, r in wanted[a].items() + if mapping.get(p) != r and p in present_a and r in present_b + ] + scored = [ + ( + sum(mapping.get(p) == r for p, r in wanted[a].items()), + len(mapping), + _fragment_bonds(query.labels[a], target.labels[b], mapping), + ) + for mapping in candidates + ] + best = max(range(len(candidates)), key=lambda k: scored[k]) + fragments[a] = candidates[best] + bonds += scored[best][2] + # a matched linkage adds its bond and merges the two fragments it joins + joined = {a: a for a in fragments} + + def root(a: int) -> int: + while joined[a] != a: + a = joined[a] + return a + + for i, j, p, q in query.links: + if i not in partner or j not in partner: + continue + link = target_links.get((partner[i], partner[j])) + if link and fragments[i].get(p) == link[0] and fragments[j].get(q) == link[1]: + bonds += 1 + joined[root(i)] = root(j) + merged: Counter[int] = Counter() + for a, mapping in fragments.items(): + merged[root(a)] += len(mapping) + graphs = (query, target) + atom_total = sum( + len(_present_atoms(g, i)) for g in graphs for i in range(len(g.labels)) + ) + bond_total = sum(_present_bonds(g, i) for g in graphs for i in range(len(g.labels))) + bond_total += len(query.links) + len(target.links) + return parity_similarity( + max(merged.values(), default=0), bonds, atom_total, bond_total + ) + + +@lru_cache(maxsize=8192) +def _ccd_component_fingerprint(ccd_id: str) -> Any | None: + """ECFP4/1024 of one CCD component, cached; None when underivable. + + Uses plinder's own ``mol2morgan_fp`` at the native ECFP4 radius and size, so + residue-level similarity here is the same measure the ligand similarity + stack uses elsewhere. + """ + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + from plinder.data.annotations.get_similarity_scores import ( + ECFP4_NBITS, + ECFP4_RADIUS, + ) + + smiles = _ccd_smiles(ccd_id) + if not smiles: + return None + try: + fingerprint = mol2morgan_fp(smiles, radius=ECFP4_RADIUS, nbits=ECFP4_NBITS) + except Exception as exc: # noqa: BLE001 - one bad component must not abort + LOG.warning(f"CCD fingerprint failed for {ccd_id}: {exc}") + return None + return cast("object | None", fingerprint) + + +def ccd_node_similarity(first: str, second: str) -> float: + """Graded similarity between two CCD components, for use as a node kernel. + + Pass to :func:`composite_similarity` to let chemically similar residues + match partially instead of all-or-nothing, so ``A-TYR-B`` and ``A-PHE-B`` + score as near-misses rather than as unrelated composites. + + Parameters + ---------- + first, second : str + CCD component codes. + + Returns + ------- + float + ``1.0`` for identical codes, otherwise the ECFP4/1024 Tanimoto of the + two components. ``0.0`` when either has no derivable chemistry, which + keeps an unresolvable residue from inventing similarity. + + Notes + ----- + Achiral, like the rest of plinder's fingerprint stack, so stereoisomeric + residues score 1.0 against each other - see the TODO above + :func:`component_sequence_identity`. + """ + from rdkit import DataStructs + + if first == second: + return 1.0 + left, right = _ccd_component_fingerprint(first), _ccd_component_fingerprint(second) + if left is None or right is None: + return 0.0 + return float(DataStructs.TanimotoSimilarity(left, right)) + + +def residue_graph_features(graph: ResidueGraph, *, iterations: int = 2) -> Counter[str]: + """Weisfeiler-Lehman features of a residue graph. + + Each residue's label is refined by the labels of the residues donating into + it and those it donates to, repeatedly; every label seen at every round is a + feature. Features depend only on labels and linkage, never on residue + numbering, so relabelling a ring or reordering a ``ccd_code`` cannot change + them, while a different cyclic order or branch topology does. + + Parameters + ---------- + graph : ResidueGraph + Residue graph, from :func:`residue_graph_from_atoms`. + iterations : int + Refinement rounds. Two reaches each residue's neighbours-of-neighbours, + which is the residue-level analogue of ECFP4's radius 2. + + Returns + ------- + Counter of str + Feature strings, ``r:``-prefixed to share a space with molecular bits, + counted by how many residues carry each. Multiplicity is kept because + residue composition is exact and unhashed: a decapeptide genuinely has + two alanines where a pentapeptide has one, and a presence-only feature + set scores those two molecules identical. + """ + labels = dict(enumerate(graph.labels)) + features = Counter(f"r:{label}" for label in labels.values()) + for _ in range(iterations): + refined: dict[int, str] = {} + for node, label in labels.items(): + donors = sorted(labels[other] for other in graph.donors_of(node)) + accepts = sorted( + labels[other] + for other in graph.adjacency[node] + if node in graph.donors_of(other) + ) + undirected = sorted( + labels[other] + for other in graph.adjacency[node] + if other not in graph.donors_of(node) + and node not in graph.donors_of(other) + ) + refined[node] = ( + f"{label}<{','.join(donors)}>{','.join(accepts)}~{','.join(undirected)}" + ) + labels = refined + features.update(f"r:{label}" for label in labels.values()) + return features + + +def ligand_features(smiles: str | None, graph: ResidueGraph | None) -> Counter[str]: + """The feature set describing one ligand: molecular bits plus residue graph. + + Both descriptions live in one space, so similarity is a single Tanimoto over + whatever each ligand has. Nothing branches on how a ligand was decomposed: + the molecular bits are identical for the same chemistry however it was + carved into residues, and the residue features add the topology that + fingerprints cannot see. + + Parameters + ---------- + smiles : str or None + Whole-molecule SMILES (plinder's ``ligand_rdkit_canonical_smiles``). + graph : ResidueGraph or None + Residue graph, when the structure is available. + + Returns + ------- + Counter of str + ``m:``-prefixed molecular bits and ``r:``-prefixed residue features. + + Notes + ----- + Molecular bits are kept presence-only, matching plinder's ECFP4 tables and + :func:`~plinder.data.annotations.get_similarity_scores.ligand_scores`, so + this measure stays consistent with every other similarity in the codebase. + Counting them was measured and rejected: a larger molecule's multiplicities + inflate the denominator, sharpening the penalty on any size difference, and + since folded bits outnumber residue features it also dilutes the residue + signal that separates a resequenced macrocycle. Residue features are counted + instead, where multiplicity is exact rather than hashed. + """ + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + from plinder.data.annotations.get_similarity_scores import ( + ECFP4_NBITS, + ECFP4_RADIUS, + ) + + features: Counter[str] = Counter() + if smiles: + try: + fingerprint = mol2morgan_fp(smiles, radius=ECFP4_RADIUS, nbits=ECFP4_NBITS) + features.update({f"m:{bit}": 1 for bit in fingerprint.GetOnBits()}) + except Exception as exc: # noqa: BLE001 - a bad SMILES must not abort + LOG.warning(f"molecular features failed for {smiles!r}: {exc}") + if graph is not None and graph.labels: + features.update(residue_graph_features(graph)) + return features + + +def ligand_similarity(query: Counter[str], target: Counter[str]) -> float: + """Similarity between two :func:`ligand_features` sets. + + ``sum(min) / sum(max)`` over the pooled features - the count-aware form of + Tanimoto, which it equals exactly when every count is 1. Counts only enter + through the residue features, so a molecule and a tandem repeat of it are no + longer identical, while any pair whose residue multiplicities already agree + scores exactly as it did presence-only. + """ + if not query or not target: + return 0.0 + shared = set(query) | set(target) + lower = sum(min(query.get(key, 0), target.get(key, 0)) for key in shared) + upper = sum(max(query.get(key, 0), target.get(key, 0)) for key in shared) + return lower / upper if upper else 0.0 diff --git a/src/plinder/data/annotations/cif_utils.py b/src/plinder/data/annotations/cif_utils.py new file mode 100644 index 000000000..9730a8995 --- /dev/null +++ b/src/plinder/data/annotations/cif_utils.py @@ -0,0 +1,2228 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""mmCIF I/O utilities using biotite. + +Generic helpers for reading CIF blocks, extracting scalar values and +category rows, plus ligand bond-order detection and assignment from +SMILES templates. +""" + +from __future__ import annotations + +import logging +import re +from collections import defaultdict +from collections.abc import Iterable, Iterator +from contextlib import contextmanager +from functools import cache +from math import prod +from pathlib import Path +from typing import TypedDict + +import biotite.structure as struc +import biotite.structure.info as bt_info +import biotite.structure.io.pdbx as pdbx +import numpy as np +from rdkit import Chem + +from plinder.core.structure.smallmols_utils import ( + mol_assigned_bond_orders_by_template, +) +from plinder.core.utils.sanitize import mol_from_smiles + +LOG = logging.getLogger(__name__) + + +class EntryTaxonomy(TypedDict): + """Taxonomy fields extracted from deposited entry metadata.""" + + source_taxonomy_ids: list[int] + source_organism_names: list[str] + host_taxonomy_ids: list[int] + host_organism_names: list[str] + + +# biotite's heavy-atom filter (drops H and D) is the one definition used by +# both ``plinder.core`` and ``plinder.data``. +from biotite.structure import filter_heavy # noqa: E402 + +# --------------------------------------------------------------------------- +# Generic CIF I/O helpers +# --------------------------------------------------------------------------- + + +def select_assembly_ids( + available: Iterable[str], selected: Iterable[str] | None +) -> list[str]: + """Return a validated assembly subset in caller-provided order.""" + available_ids = list(dict.fromkeys(str(value) for value in available)) + if selected is None: + return available_ids + selected_values = [selected] if isinstance(selected, str) else selected + selected_ids = list(dict.fromkeys(str(value) for value in selected_values)) + if not selected_ids: + raise ValueError("assembly_ids must not be empty when provided") + missing = sorted(set(selected_ids).difference(available_ids)) + if missing: + raise ValueError( + f"requested assembly IDs are absent from the mmCIF: {missing}; " + f"available={available_ids}" + ) + return selected_ids + + +def read_mmcif_file(mmcif_filename: Path | str) -> pdbx.CIFFile: + """Read an mmCIF file and add unambiguous optional atom-site defaults. + + Handles ``.gz`` transparently. + + Parameters + ---------- + mmcif_filename : Path or str + Path to the mmCIF file (optionally gzip-compressed). + + Returns + ------- + pdbx.CIFFile + Parsed CIF file with the optional atom-site defaults filled in. + """ + import gzip + + path = str(mmcif_filename) + if path.endswith(".gz"): + with gzip.open(path, "rt", encoding="utf-8") as f: + cif_file = pdbx.CIFFile.read(f) + else: + cif_file = pdbx.CIFFile.read(path) + for block in cif_file.values(): + if "atom_site" not in block: + continue + atom_site = block["atom_site"] + atom_count = atom_site.row_count + if "pdbx_PDB_model_num" not in atom_site: + atom_site["pdbx_PDB_model_num"] = np.ones(atom_count, dtype=np.int32) + if "pdbx_PDB_ins_code" not in atom_site: + atom_site["pdbx_PDB_ins_code"] = ["."] * atom_count + return cif_file + + +def check_custom_mmcif_fields( + block: pdbx.CIFBlock, + *, + source: Path, + structure_mode: str, + require_label_ids: bool = False, +) -> None: + """Check fields required to read custom coordinates and assemblies. + + Model number and insertion code are optional for a single-model custom + structure and receive unambiguous defaults. Deposited-PDB mode additionally + requires the assembly operation tables. Other deposition metadata (authors, + citations, experimental details, and validation categories) is not required. + """ + if "atom_site" not in block: + raise ValueError(f"custom mmCIF {source} has no _atom_site category") + atom_site = block["atom_site"] + required_columns = { + "group_PDB", + "type_symbol", + "Cartn_x", + "Cartn_y", + "Cartn_z", + } + missing = sorted(required_columns.difference(atom_site)) + if require_label_ids: + label_columns = { + "label_atom_id", + "label_comp_id", + "label_asym_id", + "label_seq_id", + } + missing.extend(sorted(label_columns.difference(atom_site))) + missing_identifiers: list[str] = [] + else: + identifier_pairs = { + "atom name": ("label_atom_id", "auth_atom_id"), + "residue name": ("label_comp_id", "auth_comp_id"), + "chain ID": ("label_asym_id", "auth_asym_id"), + "residue number": ("label_seq_id", "auth_seq_id"), + } + missing_identifiers = [ + f"{description} ({first} or {second})" + for description, (first, second) in identifier_pairs.items() + if first not in atom_site and second not in atom_site + ] + if missing or missing_identifiers: + details = [f"_atom_site.{column}" for column in missing] + details.extend(missing_identifiers) + raise ValueError( + f"custom mmCIF {source} is missing required coordinate fields: " + + ", ".join(details) + ) + + atom_count = atom_site.row_count + if "pdbx_PDB_model_num" not in atom_site: + atom_site["pdbx_PDB_model_num"] = np.ones(atom_count, dtype=np.int32) + if "pdbx_PDB_ins_code" not in atom_site: + atom_site["pdbx_PDB_ins_code"] = ["."] * atom_count + + if structure_mode != "pdb": + if structure_mode != "as_is": + raise ValueError("structure_mode must be 'as_is' or 'pdb'") + return + if "label_asym_id" not in atom_site: + raise ValueError( + f"custom mmCIF {source} needs _atom_site.label_asym_id in pdb mode " + "because assembly definitions reference label asym IDs" + ) + assembly_fields = { + "pdbx_struct_assembly_gen": { + "assembly_id", + "oper_expression", + "asym_id_list", + }, + "pdbx_struct_oper_list": { + "id", + "matrix[1][1]", + "matrix[1][2]", + "matrix[1][3]", + "matrix[2][1]", + "matrix[2][2]", + "matrix[2][3]", + "matrix[3][1]", + "matrix[3][2]", + "matrix[3][3]", + "vector[1]", + "vector[2]", + "vector[3]", + }, + } + missing_assembly_fields: list[str] = [] + for category_name, columns in assembly_fields.items(): + if category_name not in block: + missing_assembly_fields.append(f"_{category_name}") + continue + missing_assembly_fields.extend( + f"_{category_name}.{column}" + for column in sorted(columns.difference(block[category_name])) + ) + if missing_assembly_fields: + raise ValueError( + f"custom mmCIF {source} is missing fields required by pdb mode: " + + ", ".join(missing_assembly_fields) + + "; use structure_mode='as_is' for an already assembled model" + ) + + +def read_mmcif_container(mmcif_filename: Path) -> pdbx.CIFBlock: + """Parse an mmCIF file and return its first data block. + + Parameters + ---------- + mmcif_filename : Path + Path to the mmCIF file. + + Returns + ------- + pdbx.CIFBlock + The first data block. + """ + cif_file = read_mmcif_file(mmcif_filename) + return list(cif_file.values())[0] + + +def _alphabetic_id(index: int) -> str: + """Return a deterministic spreadsheet-style alphabetic identifier.""" + value = index + 1 + result = "" + while value: + value, remainder = divmod(value - 1, 26) + result = chr(ord("A") + remainder) + result + return result + + +@contextmanager +def _alphabetic_altloc_ids( + cif_file: pdbx.CIFFile | pdbx.CIFBlock, +) -> Iterator[dict[str, str]]: + """Temporarily map non-alphabetic altloc IDs for Biotite filtering. + + Restored on exit; a no-op when all altloc IDs are already alphabetic. + """ + block = ( + cif_file if isinstance(cif_file, pdbx.CIFBlock) else list(cif_file.values())[0] + ) + specifications = [ + ("atom_site", "label_alt_id"), + ("struct_conn", "pdbx_ptnr1_label_alt_id"), + ("struct_conn", "pdbx_ptnr2_label_alt_id"), + ] + columns: list[tuple[pdbx.CIFCategory, str, pdbx.CIFColumn]] = [] + all_ids: set[str] = set() + for category_name, column_name in specifications: + if category_name not in block or column_name not in block[category_name]: + continue + category = block[category_name] + column = category[column_name] + columns.append((category, column_name, column)) + all_ids.update(column.as_array(str)) + + no_altloc = {".", "?", " ", ""} + invalid_ids = sorted( + altloc_id + for altloc_id in all_ids + if altloc_id not in no_altloc and not altloc_id.isalpha() + ) + if not invalid_ids: + yield {} + return + + used_ids = {altloc_id for altloc_id in all_ids if altloc_id.isalpha()} + mapping: dict[str, str] = {} + candidate_index = 0 + for invalid_id in invalid_ids: + while (candidate := _alphabetic_id(candidate_index)) in used_ids: + candidate_index += 1 + mapping[invalid_id] = candidate + used_ids.add(candidate) + candidate_index += 1 + + try: + for category, column_name, original in columns: + values = original.as_array(str) + mapped = [mapping.get(value, value) for value in values] + category[column_name] = pdbx.CIFColumn(mapped, mask=original.mask) + yield mapping + finally: + for category, column_name, original in columns: + category[column_name] = original + + +@contextmanager +def _branched_residue_numbering( + cif_file: pdbx.CIFFile | pdbx.CIFBlock, +) -> Iterator[None]: + """Temporarily number branched-entity residues from ``pdbx_branch_scheme``. + + Restored on exit; a no-op when the CIF has no branched entities. + + Notes + ----- + Branched entities (glycans) leave ``atom_site.label_seq_id`` undefined + (``"."``), so biotite (``use_author_fields=False``) collapses all their + residues onto one ``res_id`` and cross-links the sugars. The deposited file + numbers them canonically in ``pdbx_branch_scheme.num``; we copy that into + ``label_seq_id`` so biotite builds distinct residues with correct bonds. + + We restore ``label_seq_id`` on exit because ligand-chain detection keys on + the undefined value to tell polymers from branched ligands (see + ``protein_utils.detect_ligand_chains_from_cif``). + """ + block = ( + cif_file if isinstance(cif_file, pdbx.CIFBlock) else list(cif_file.values())[0] + ) + if "pdbx_branch_scheme" not in block or "atom_site" not in block: + yield + return + branch = block["pdbx_branch_scheme"] + if not {"asym_id", "auth_seq_num", "num"}.issubset(branch): + yield + return + + num_by_key = { + (asym_id, auth_seq_num): num + for asym_id, auth_seq_num, num in zip( + branch["asym_id"].as_array(str), + branch["auth_seq_num"].as_array(str), + branch["num"].as_array(str), + ) + } + atom_site = block["atom_site"] + label_asym_ids = atom_site["label_asym_id"].as_array(str) + auth_seq_ids = atom_site["auth_seq_id"].as_array(str) + original = atom_site["label_seq_id"] + patched = original.as_array(str).copy() + changed = False + for index in range(len(label_asym_ids)): + num = num_by_key.get((label_asym_ids[index], auth_seq_ids[index])) + if num is not None: + patched[index] = num + changed = True + if not changed: + yield + return + try: + atom_site["label_seq_id"] = pdbx.CIFColumn(patched) + yield + finally: + atom_site["label_seq_id"] = original + + +def get_structure_with_altloc( + cif_file: pdbx.CIFFile | pdbx.CIFBlock, + *, + model: int = 1, + use_author_fields: bool = False, + include_bonds: bool = False, + extra_fields: list[str] | None = None, +) -> struc.AtomArray: + """Load one model using its deposited-first alternate conformers. + + Parameters + ---------- + cif_file : pdbx.CIFFile or pdbx.CIFBlock + Source mmCIF. + model : int, default=1 + Model number to load. + use_author_fields : bool, default=False + Use author chain/residue numbering instead of the label fields. + include_bonds : bool, default=False + Read the bond graph (``_chem_comp_bond`` plus inferred inter-residue + bonds). + extra_fields : list[str] or None + Additional ``atom_site`` annotations to carry onto the array. + + Returns + ------- + struc.AtomArray + The single model, with a ``selected_altloc_id`` annotation. + + Raises + ------ + TypeError + If loading a single model does not return an ``AtomArray``. + + Notes + ----- + Biotite only recognizes alphabetic alternate-location IDs while filtering. + Non-alphabetic source IDs are therefore mapped temporarily, then restored + on the returned ``selected_altloc_id`` annotation so validation can select + the exact same deposited conformer. + + TODO: discuss switching to highest-occupancy selection (``altloc="occupancy"``) + instead of deposited-first. Occupancy is the crystallographer's quantitative + statement of the dominant conformer, so it may be more principled โ€” but it is + a deliberate deposited-first choice today, and the switch would change + coordinates (hence bonds/interactions/validation) for altloc-heavy entries, + can stitch per-residue occupancy picks across correlated altloc states, and + biotite's ``altloc="occupancy"`` raises when a CIF has no occupancy column + (predicted/custom CIFs) so it must fall back to ``"first"`` there. + """ + requested_extra_fields = list(extra_fields or []) + block = cif_file if isinstance(cif_file, pdbx.CIFBlock) else cif_file.block + if ( + "pdbx_formal_charge" in block["atom_site"] + and "charge" not in requested_extra_fields + ): + requested_extra_fields.append("charge") + include_label_alt_id = "label_alt_id" in requested_extra_fields + if not include_label_alt_id: + requested_extra_fields.append("label_alt_id") + with ( + _alphabetic_altloc_ids(cif_file) as mapping, + _branched_residue_numbering(cif_file), + ): + atoms = pdbx.get_structure( + cif_file, + model=model, + altloc="first", + use_author_fields=use_author_fields, + include_bonds=include_bonds, + extra_fields=requested_extra_fields, + ) + if not isinstance(atoms, struc.AtomArray): + raise TypeError("loading one mmCIF model must return an AtomArray") + inverse_mapping = {mapped: source for source, mapped in mapping.items()} + source_altloc_ids = np.asarray( + [inverse_mapping.get(value, value) for value in atoms.label_alt_id] + ) + # ``label_alt_id`` is atom-level: atoms shared by all conformers retain + # ``.``. Record the selected source conformer on every atom in the + # residue so the choice survives subsequent hydrogen removal and can be + # used to select the matching validation record. + selected_altloc_ids = np.full(len(atoms), ".", dtype=source_altloc_ids.dtype) + residue_starts = struc.get_residue_starts(atoms, add_exclusive_stop=True) + for start, stop in zip(residue_starts[:-1], residue_starts[1:]): + selected = next( + ( + altloc_id + for altloc_id in source_altloc_ids[start:stop] + if altloc_id not in {".", "?", " ", ""} + ), + ".", + ) + selected_altloc_ids[start:stop] = selected + atoms.set_annotation("selected_altloc_id", selected_altloc_ids) + if not include_label_alt_id: + atoms.del_annotation("label_alt_id") + return atoms + + +def get_unit_cell_with_altloc( + cif_file: pdbx.CIFFile, + *, + model: int = 1, + use_author_fields: bool = False, +) -> struc.AtomArray: + """Build a unit cell using normalized deposited-first altlocs. + + Parameters + ---------- + cif_file : pdbx.CIFFile + Source mmCIF. + model : int, default=1 + Model number to expand. + use_author_fields : bool, default=False + Use author chain/residue numbering instead of the label fields. + + Returns + ------- + struc.AtomArray + The unit-cell atoms. + + Raises + ------ + TypeError + If loading the unit cell does not return an ``AtomArray``. + """ + with _alphabetic_altloc_ids(cif_file), _branched_residue_numbering(cif_file): + atoms = pdbx.get_unit_cell( + cif_file, + model=model, + altloc="first", + use_author_fields=use_author_fields, + ) + if not isinstance(atoms, struc.AtomArray): + raise TypeError("loading one mmCIF unit-cell model must return an AtomArray") + return atoms + + +def get_label_asym_sequences( + block: pdbx.CIFBlock, column: str = "pdbx_seq_one_letter_code_can" +) -> dict[str, str]: + """Extract polymer sequences keyed by label asym ID. + + Parameters + ---------- + block : pdbx.CIFBlock + Source mmCIF data block. + column : str + ``entity_poly`` sequence column; the default is the canonical one-letter + code, ``pdbx_seq_one_letter_code`` keeps modified residues as ``(CCD)``. + + Returns + ------- + dict[str, str] + Sequence keyed by ``label_asym_id`` (empty when the required categories + are absent). + + Notes + ----- + ``entity_poly.pdbx_strand_id`` contains author chain IDs and therefore + cannot be used for reconstructed biological assemblies, whose chain IDs + are ``.``. The stable mapping is + ``struct_asym.id -> struct_asym.entity_id -> entity_poly.entity_id``. + """ + if "struct_asym" not in block or "entity_poly" not in block: + return {} + struct_asym = block["struct_asym"] + entity_poly = block["entity_poly"] + if not {"id", "entity_id"}.issubset(struct_asym): + return {} + if not {"entity_id", column}.issubset(entity_poly): + return {} + + entity_sequences = { + str(entity_id): "".join(str(sequence).replace(";", "").split()) + for entity_id, sequence in zip( + entity_poly["entity_id"].as_array(), + entity_poly[column].as_array(), + ) + } + return { + str(asym_id): entity_sequences[str(entity_id)] + for asym_id, entity_id in zip( + struct_asym["id"].as_array(), + struct_asym["entity_id"].as_array(), + ) + if str(entity_id) in entity_sequences + } + + +def get_entry_taxonomy( + block: pdbx.CIFBlock, +) -> EntryTaxonomy: + """Extract distinct source and expression-host organisms for an entry.""" + source_taxonomy_ids: set[int] = set() + source_organism_names: set[str] = set() + host_taxonomy_ids: set[int] = set() + host_organism_names: set[str] = set() + + def add_values( + category_name: str, + taxonomy_column: str, + organism_column: str, + taxonomy_ids: set[int], + organism_names: set[str], + ) -> None: + if category_name not in block: + return + category = block[category_name] + if taxonomy_column in category: + for value in category[taxonomy_column].as_array(str): + text = str(value).strip() + if text in {"", ".", "?"}: + continue + try: + taxonomy_ids.add(int(text)) + except ValueError: + LOG.warning( + "ignoring non-integer %s.%s value %r", + category_name, + taxonomy_column, + text, + ) + if organism_column in category: + organism_names.update( + text + for value in category[organism_column].as_array(str) + if (text := str(value).strip()) not in {"", ".", "?"} + ) + + add_values( + "entity_src_gen", + "pdbx_gene_src_ncbi_taxonomy_id", + "pdbx_gene_src_scientific_name", + source_taxonomy_ids, + source_organism_names, + ) + add_values( + "entity_src_nat", + "pdbx_ncbi_taxonomy_id", + "pdbx_organism_scientific", + source_taxonomy_ids, + source_organism_names, + ) + add_values( + "pdbx_entity_src_syn", + "ncbi_taxonomy_id", + "organism_scientific", + source_taxonomy_ids, + source_organism_names, + ) + add_values( + "entity_src_gen", + "pdbx_host_org_ncbi_taxonomy_id", + "pdbx_host_org_scientific_name", + host_taxonomy_ids, + host_organism_names, + ) + return { + "source_taxonomy_ids": sorted(source_taxonomy_ids), + "source_organism_names": sorted(source_organism_names), + "host_taxonomy_ids": sorted(host_taxonomy_ids), + "host_organism_names": sorted(host_organism_names), + } + + +def get_mmcif_revision(block: pdbx.CIFBlock) -> tuple[int, int]: + """Return the latest structure-model major/minor revision in an mmCIF. + + Parameters + ---------- + block : pdbx.CIFBlock + Source mmCIF data block. + + Returns + ------- + tuple[int, int] + The ``(major, minor)`` revision of the latest structure-model entry. + + Raises + ------ + ValueError + If the revision-history category or its columns are missing, or it has + no structure-model revisions. + """ + category_name = "pdbx_audit_revision_history" + if category_name not in block: + raise ValueError(f"mmCIF has no {category_name} category") + category = block[category_name] + required = {"major_revision", "minor_revision"} + if not required.issubset(category): + raise ValueError(f"mmCIF {category_name} has no revision columns") + + major = category["major_revision"].as_array() + minor = category["minor_revision"].as_array() + rows = list(range(len(major))) + if "data_content_type" in category: + content_type = category["data_content_type"].as_array() + rows = [ + index + for index, value in enumerate(content_type) + if str(value).lower() == "structure model" + ] + if not rows: + raise ValueError(f"mmCIF {category_name} has no structure-model revisions") + return max((int(major[index]), int(minor[index])) for index in rows) + + +def get_model_count(cif_file: pdbx.CIFFile) -> int: + """Return the number of models in a CIF (1 if no model column present). + + Parameters + ---------- + cif_file : pdbx.CIFFile + Source mmCIF. + + Returns + ------- + int + Number of models (0 if there is no ``atom_site`` category). + """ + block = list(cif_file.values())[0] + if "atom_site" not in block: + return 0 + atom_site = block["atom_site"] + if "pdbx_PDB_model_num" not in atom_site: + return 1 + return int(len(set(atom_site["pdbx_PDB_model_num"].as_array()))) + + +def _operation_expression_count(expression: str) -> int: + """Count transformations encoded by an assembly operation expression.""" + groups = re.findall(r"\(([^()]*)\)", expression) + if not groups: + groups = [expression] + group_sizes = [] + for group in groups: + size = 0 + for token in group.split(","): + token = token.strip() + if not token: + continue + if "-" in token: + first, last = token.split("-", maxsplit=1) + size += int(last) - int(first) + 1 + else: + size += 1 + if size == 0: + raise ValueError(f"empty assembly operation group in {expression!r}") + group_sizes.append(size) + return prod(group_sizes) + + +def get_legacy_chain_instance_mapping( + cif_file: pdbx.CIFFile | pdbx.CIFBlock, + assembly_id: str, +) -> dict[str, str]: + """Map canonical per-asym instance IDs to historical global-copy IDs. + + The canonical Biotite representation numbers transformed copies separately + for each label asym ID. Earlier Plinder releases used OpenStructure, which + numbered every generated transformation globally across assembly rows. + This mapping preserves those historical identifiers as lookup aliases. + """ + block = ( + cif_file if isinstance(cif_file, pdbx.CIFBlock) else list(cif_file.values())[0] + ) + category_name = "pdbx_struct_assembly_gen" + if category_name not in block: + return {} + category = block[category_name] + required = {"assembly_id", "oper_expression", "asym_id_list"} + if not required.issubset(category): + return {} + + mapping: dict[str, str] = {} + per_asym_offset: defaultdict[str, int] = defaultdict(int) + global_offset = 0 + for row_assembly_id, expression, asym_id_list in zip( + category["assembly_id"].as_array(str), + category["oper_expression"].as_array(str), + category["asym_id_list"].as_array(str), + ): + if str(row_assembly_id) != str(assembly_id): + continue + operation_count = _operation_expression_count(str(expression)) + asym_ids = [value.strip() for value in str(asym_id_list).split(",")] + for asym_id in asym_ids: + if not asym_id: + continue + local_offset = per_asym_offset[asym_id] + for operation_index in range(operation_count): + canonical = f"{local_offset + operation_index + 1}.{asym_id}" + legacy = f"{global_offset + operation_index + 1}.{asym_id}" + mapping[canonical] = legacy + per_asym_offset[asym_id] += operation_count + global_offset += operation_count + return mapping + + +def drop_self_clashing_symmetry_copies( + assembly: struc.AtomArray, + *, + clash_distance: float = 1.0, + clash_ratio: float = 0.5, + context: str = "assembly", +) -> struc.AtomArray: + """Drop coincident symmetry copies and severely overlapping protein chains. + + Chains on a symmetry axis can expand into coincident copies of one + ``label_asym_id``. Copies are visited in ascending ``sym_id``; one is + dropped when more than ``clash_ratio`` of its atoms lie within + ``clash_distance`` of an already kept copy. Waters are untouched. + Protein chains from different source asym IDs are also compared by their + C-alpha atoms: a chain is removed if at least five and more than 10%, or + at least twenty regardless of chain length, lie within 2 ร… of previously + retained protein chains. Such C-alpha distances are nonphysical for + separate chains. Requires the ``sym_id`` and ``label_asym_id`` annotations. + """ + categories = set(assembly.get_annotation_categories()) + if not {"sym_id", "label_asym_id"}.issubset(categories): + return assembly + candidates = ~struc.filter_solvent(assembly) & np.isfinite(assembly.coord).all( + axis=1 + ) + keep = np.ones(assembly.array_length(), dtype=bool) + for asym_id in np.unique(assembly.label_asym_id[candidates]): + indices = np.flatnonzero(candidates & (assembly.label_asym_id == asym_id)) + copies = assembly[indices] + sym_ids = np.unique(copies.sym_id) + if len(sym_ids) < 2: + continue + cell_list = struc.CellList(copies, cell_size=max(clash_distance, 3.0)) + kept: list[int] = [] + dropped: list[tuple[int, float]] = [] + for sym_id in sorted(int(value) for value in sym_ids): + copy_mask = copies.sym_id == sym_id + if kept: + neighbors = cell_list.get_atoms( + copies.coord[copy_mask], radius=clash_distance + ) + neighbor_syms = np.where( + neighbors >= 0, copies.sym_id[np.clip(neighbors, 0, None)], -1 + ) + clashing = np.isin(neighbor_syms, kept).any(axis=1) + fraction = float(clashing.mean()) + if fraction > clash_ratio: + keep[indices[copy_mask]] = False + dropped.append((sym_id, fraction)) + continue + kept.append(sym_id) + if dropped: + LOG.info( + "%s: dropped %d self-clashing symmetry copies of chain %s " + "(sym_id, clash fraction): %s", + context, + len(dropped), + asym_id, + [(sym_id, round(fraction, 2)) for sym_id, fraction in dropped], + ) + ca_indices = np.flatnonzero( + keep + & candidates + & (assembly.atom_name == "CA") + & struc.filter_amino_acids(assembly) + ) + if len(ca_indices): + ca = assembly[ca_indices] + chain_names = np.array( + [ + f"{int(sym_id)}.{asym_id}" + for sym_id, asym_id in zip(ca.sym_id, ca.label_asym_id, strict=True) + ] + ) + unique_chains, chain_index = np.unique(chain_names, return_inverse=True) + chain_sizes = np.bincount(chain_index) + eligible = [index for index, size in enumerate(chain_sizes) if size >= 10] + if len(eligible) > 1: + cell_list = struc.CellList(ca, cell_size=3.0) + retained: list[int] = [] + dropped_chains: list[tuple[str, int, float]] = [] + for index in sorted( + eligible, + key=lambda value: ( + int(unique_chains[value].split(".", 1)[0]), + unique_chains[value], + ), + ): + query_mask = chain_index == index + if retained: + neighbors = cell_list.get_atoms(ca.coord[query_mask], radius=2.0) + clashing = ( + (neighbors >= 0) + & np.isin(chain_index[np.clip(neighbors, 0, None)], retained) + ).any(axis=1) + fraction = float(clashing.mean()) + clash_count = int(clashing.sum()) + if clash_count >= 20 or (clash_count >= 5 and fraction > 0.1): + sym_id, asym_id = unique_chains[index].split(".", 1) + keep &= ~( + (assembly.sym_id == int(sym_id)) + & (assembly.label_asym_id == asym_id) + ) + dropped_chains.append( + (str(unique_chains[index]), clash_count, fraction) + ) + continue + retained.append(index) + if dropped_chains: + LOG.info( + "%s: dropped %d clashing protein chains (first 10 chain, " + "C-alpha clash count, fraction): %s", + context, + len(dropped_chains), + [ + (chain, count, round(fraction, 2)) + for chain, count, fraction in dropped_chains[:10] + ], + ) + if keep.all(): + return assembly + return assembly[keep] + + +def build_biounit( + cif_file: pdbx.CIFFile, + assembly_id: str, +) -> struc.AtomArray: + """Build a biological assembly with stable ``instance.asym`` chain IDs. + + Parameters + ---------- + cif_file : pdbx.CIFFile + Source mmCIF to build the assembly from. + assembly_id : str + Identifier of the biological assembly to construct. + + Returns + ------- + struc.AtomArray + Heavy-atom assembly with ``.`` chain IDs and an + intra/inter-residue bond graph. + + Raises + ------ + ValueError + If biotite returns no bonds despite ``include_bonds=True``. + + Notes + ----- + Biotite's ``sym_id`` enumerates transformed copies independently for each + source asym chain. Using it avoids assuming that an assembly consists of + complete, contiguous ASU-sized blocks, which is false when operators apply + to only a subset of chains. + + Branched entities are renumbered (:func:`_branched_residue_numbering`) before + building so biotite gives their residues distinct ``res_id`` values, and any + non-physical bonds biotite's inference still emits are then dropped + (:func:`remove_nonphysical_bonds`). Copies generated on top of each other + by a symmetry axis are reduced to one + (:func:`drop_self_clashing_symmetry_copies`). + """ + block = ( + cif_file if isinstance(cif_file, pdbx.CIFBlock) else list(cif_file.values())[0] + ) + extra_fields = ["label_asym_id"] + if "auth_seq_id" in block["atom_site"]: + extra_fields.append("auth_seq_id") # residue_address of unresolved atoms + with _alphabetic_altloc_ids(cif_file), _branched_residue_numbering(cif_file): + biounit = pdbx.get_assembly( + cif_file, + assembly_id=assembly_id, + model=1, + altloc="first", + use_author_fields=False, + include_bonds=True, + extra_fields=extra_fields, + ) + biounit = biounit[filter_heavy(biounit)] + biounit = drop_self_clashing_symmetry_copies( + biounit, context=f"assembly {assembly_id}" + ) + if biounit.bonds is None: + raise ValueError( + f"assembly {assembly_id}: biotite returned no bonds despite " + "include_bonds=True" + ) + biounit.chain_id = np.asarray( + [ + f"{int(sym_id) + 1}.{asym_id}" + for sym_id, asym_id in zip(biounit.sym_id, biounit.label_asym_id) + ] + ) + legacy_mapping = get_legacy_chain_instance_mapping(cif_file, assembly_id) + biounit.set_annotation( + "legacy_chain_id", + np.asarray( + [ + legacy_mapping.get(chain_id, chain_id) + for chain_id in biounit.chain_id + ] + ), + ) + remove_nonphysical_bonds(biounit) + return biounit + + +def _cif_scalar(block: pdbx.CIFBlock, category: str, column: str) -> str | None: + """Read a single scalar value from a CIF category, or None.""" + if category not in block: + return None + cat = block[category] + if column not in cat: + return None + val = cat[column].as_array()[0] + if val in ("?", "."): + return None + return str(val) + + +def _iter_category_rows( + block: pdbx.CIFBlock, category: str, columns: list[str] +) -> list[dict[str, str]]: + """Iterate over rows of a CIF category as dicts.""" + if category not in block: + return [] + cat = block[category] + arrays = {} + for col in columns: + if col not in cat: + return [] + arrays[col] = cat[col].as_array() + n = len(next(iter(arrays.values()))) + return [{col: arrays[col][i] for col in columns} for i in range(n)] + + +_PH_RANGE_SEPARATOR = re.compile(r"\s*(?:-|โ€“|โ€”|/|\bto\b|\band\b)\s*", re.IGNORECASE) +_PH_PREFIX = re.compile(r"^p\s*h\s*(?:=|:|of|~)?\s*", re.IGNORECASE) +_PH_MENTION = re.compile( + r"\bp\s*h\s*(?:range\s*)?(?:=|:|of|~)?\s*" + r"(\d{1,2}(?:\.\d+)?)(?:\s*(?:-|โ€“|โ€”|/|to)\s*(\d{1,2}(?:\.\d+)?))?", + re.IGNORECASE, +) + + +def _valid_ph(values: list[float]) -> tuple[float, float] | None: + in_range = [value for value in values if 0.0 <= value <= 14.0] + if not in_range: + return None + return (min(in_range), max(in_range)) + + +def parse_ph_range(text: str | None) -> tuple[float, float] | None: + """Parse ``"7.5"``, ``"7.0-8.0"``, ``"pH8.0"`` or ``"6.5 to 7.5"`` into + ``(low, high)``; ``None`` for ``?``/``.``, free text, or values outside 0-14.""" + if text is None: + return None + value = _PH_PREFIX.sub("", text.strip()) + if value in {"", ".", "?"}: + return None + numbers: list[float] = [] + for part in _PH_RANGE_SEPARATOR.split(value): + try: + numbers.append(float(part)) + except ValueError: + return None + return _valid_ph(numbers) + + +def find_ph_mentions(text: str | None) -> tuple[float, float] | None: + """Return ``(low, high)`` over every ``pH [-]`` mention in text.""" + values: list[float] = [] + for match in _PH_MENTION.finditer(text or ""): + values.extend(float(group) for group in match.groups() if group is not None) + return _valid_ph(values) + + +def get_entry_ph_range(block: pdbx.CIFBlock) -> tuple[float | None, float | None]: + """Crystallization pH range over ``exptl_crystal_grow`` rows. + + Per row: ``pH``, else ``pdbx_pH_range``, else pH mentions in + ``pdbx_details``. Returns ``(None, None)`` when nothing parses. + """ + if "exptl_crystal_grow" not in block: + return (None, None) + category = block["exptl_crystal_grow"] + row_count = category.row_count + + def column(name: str) -> list[str | None]: + if name not in category: + return [None] * row_count + return [str(value) for value in category[name].as_array(str)] + + lows: list[float] = [] + highs: list[float] = [] + for ph, ph_range, details in zip( + column("pH"), column("pdbx_pH_range"), column("pdbx_details") + ): + parsed = ( + parse_ph_range(ph) or parse_ph_range(ph_range) or find_ph_mentions(details) + ) + if parsed is not None: + lows.append(parsed[0]) + highs.append(parsed[1]) + if not lows: + return (None, None) + return (min(lows), max(highs)) + + +def get_ligand_of_interest( + block: pdbx.CIFBlock, +) -> tuple[bool | None, frozenset[str] | None]: + """Return ``has_ligand_of_interest`` (Y/N -> bool, else None) and the + ``comp_id`` set flagged SUBJECT OF INVESTIGATION (None when absent).""" + flag = _cif_scalar(block, "pdbx_entry_details", "has_ligand_of_interest") + has_ligand_of_interest = {"Y": True, "N": False}.get(flag or "") + if "pdbx_entity_instance_feature" not in block: + return has_ligand_of_interest, None + subjects = frozenset( + row["comp_id"] + for row in _iter_category_rows( + block, "pdbx_entity_instance_feature", ["feature_type", "comp_id"] + ) + if row["feature_type"] == "SUBJECT OF INVESTIGATION" + and row["comp_id"] not in {"?", "."} + ) + return has_ligand_of_interest, subjects + + +def get_entry_info(data: pdbx.CIFBlock) -> dict[str, str | None]: + """Get entry-level information from a CIF block. + + Parameters + ---------- + data : pdbx.CIFBlock + Source mmCIF data block. + + Returns + ------- + dict[str, str | None] + Entry-level metadata (oligomeric state, determination method, keywords, + pH, resolution); each value is ``None`` when absent. Resolution uses + refinement metadata first, then EM reconstruction metadata. + """ + entry_info = {} + mappings = [ + ("entry_oligomeric_state", "pdbx_struct_assembly", "oligomeric_details"), + ("entry_determination_method", "exptl", "method"), + ("entry_keywords", "struct_keywords", "pdbx_keywords"), + ("entry_pH", "exptl_crystal_grow", "pH"), + ] + for key, cat_name, col_name in mappings: + entry_info[key] = _cif_scalar(data, cat_name, col_name) + resolution_options = [ + ("refine", "ls_d_res_high"), + ("em_3d_reconstruction", "resolution"), + ] + resolution = None + for cat_name, col_name in resolution_options: + r = _cif_scalar(data, cat_name, col_name) + if r is not None: + resolution = r + break + entry_info["entry_resolution"] = resolution + return entry_info + + +def get_chain_external_mappings( + data: pdbx.CIFBlock, +) -> dict[str, dict[str, dict[str, list[tuple[str, str] | None]]]]: + """Get additional metadata directory from nextgen mmcif. + + Parameters + ---------- + data : pdbx.CIFBlock + Source mmCIF data block. + + Returns + ------- + dict[str, dict[str, dict[str, list[tuple[str, str] | None]]]] + Per-chain SIFTS / UniProt / BIRD mappings keyed by ``asym_id``. + """ + per_chain: dict[str, dict[str, dict[str, set[tuple[str, str] | None]]]] = {} + + # SIFTS mapping + for row in _iter_category_rows( + data, + "pdbx_sifts_xref_db_segments", + ["asym_id", "xref_db", "xref_db_acc", "seq_id_start", "seq_id_end"], + ): + if row["asym_id"] not in per_chain: + per_chain[row["asym_id"]] = defaultdict(lambda: defaultdict(set)) + per_chain[row["asym_id"]][row["xref_db"]][row["xref_db_acc"]].add( + ( + row["seq_id_start"], + row["seq_id_end"], + ) + ) + + # UniProt mapping + for row in _iter_category_rows( + data, + "pdbx_sifts_unp_segments", + ["asym_id", "unp_acc", "seq_id_start", "seq_id_end"], + ): + if row["asym_id"] not in per_chain: + per_chain[row["asym_id"]] = defaultdict(lambda: defaultdict(set)) + per_chain[row["asym_id"]]["UniProt"][row["unp_acc"]].add( + ( + row["seq_id_start"], + row["seq_id_end"], + ) + ) + + # BIRD/PRD ligands: key each chain's BIRD mapping by its PRD code (from + # pdbx_molecule), giving a multi-residue ligand one canonical id instead of + # a hyphen-joined component-code string. + for row in _iter_category_rows(data, "pdbx_molecule", ["asym_id", "prd_id"]): + if row["asym_id"] not in per_chain: + per_chain[row["asym_id"]] = defaultdict(lambda: defaultdict(set)) + per_chain[row["asym_id"]]["BIRD"][row["prd_id"]].add(None) + + per_chain_list: dict[str, dict[str, dict[str, list[tuple[str, str] | None]]]] = {} + for chain in per_chain: + per_chain_list[chain] = {} + for mapping in per_chain[chain]: + per_chain_list[chain][mapping] = { + k: list(v) for k, v in per_chain[chain][mapping].items() + } + return per_chain_list + + +# --------------------------------------------------------------------------- +# CIF -> RDKit conversion +# --------------------------------------------------------------------------- + + +@cache +def _get_ccd_atomarray(comp_id: str) -> "struc.AtomArray | None": + """Return the CCD component atoms from biotite's bundled CCD, or None. + + Notes + ----- + ``bt_info`` is the single CCD atom source. The pipeline keeps it current by + running biotite ``setup_ccd`` (see + :func:`plinder.data.pipeline.io.refresh_bundled_ccd`) during provisioning โ€” it + pulls the same wwPDB dictionary, so the bundle carries up-to-date + representations (correct nitro charges, the 5-char extended codes, โ€ฆ). If that + sync has not run, the bundle is whatever biotite shipped, which may be stale. + """ + try: + return bt_info.residue(comp_id, allow_missing_coord=True) + except Exception as bundled_error: + LOG.warning(f"CCD lookup failed for {comp_id}: {bundled_error}") + return None + + +def _fill_missing_ccd_bonds(atoms: "struc.AtomArray") -> "struc.AtomArray": + """Fill intra-residue bonds from the bundled CCD for bond-less residues. + + Notes + ----- + A residue arrives without internal bonds when the structure's CIF omits its + ``_chem_comp_bond`` rows. We recover them from biotite's bundled CCD + (:func:`_get_ccd_atomarray`), matched by atom name. Existing bonds (including + inter-residue ``struct_conn`` links) and already-bonded residues are left + untouched โ€” a no-op for most ligands. + """ + if atoms.array_length() < 2: + return atoms + if atoms.bonds is None: + atoms.bonds = struc.BondList(atoms.array_length()) + existing = atoms.bonds.as_array() + residue_starts = struc.get_residue_starts(atoms, add_exclusive_stop=True) + for start, stop in zip(residue_starts[:-1], residue_starts[1:]): + if stop - start < 2: + continue + has_internal = bool( + np.any( + (existing[:, 0] >= start) + & (existing[:, 0] < stop) + & (existing[:, 1] >= start) + & (existing[:, 1] < stop) + ) + ) + if has_internal: + continue + ccd = _get_ccd_atomarray(str(atoms.res_name[start])) + if ccd is None or ccd.bonds is None: + continue + name_to_index = { + str(name): start + offset + for offset, name in enumerate(atoms.atom_name[start:stop]) + } + ccd_names = ccd.atom_name + for ccd_i, ccd_j, order in ccd.bonds.as_array(): + index_i = name_to_index.get(str(ccd_names[ccd_i])) + index_j = name_to_index.get(str(ccd_names[ccd_j])) + if index_i is not None and index_j is not None: + atoms.bonds.add_bond(index_i, index_j, int(order)) + return atoms + + +def atoms_to_rdkit_mol( + atoms: "struc.AtomArray", + assign_stereo: bool = True, +) -> "Chem.Mol": + """Convert a biotite AtomArray to a sanitized RDKit Mol. + + Parameters + ---------- + atoms : AtomArray + Atoms with bonds (``include_bonds=True`` or caller-set). Bonds missing + from a residue are filled from the CCD; a multi-atom input still + bond-less after that raises ``ValueError``. Single atoms (ions) need none. + assign_stereo : bool + If True, perceive stereo from the coordinates via + ``AssignStereochemistryFrom3D`` (tetrahedral R/S and double-bond E/Z). + + Returns + ------- + Chem.Mol + Sanitized RDKit molecule with 3D coordinates and PDB atom info, + heavy atoms only. + + Raises + ------ + ValueError + If a multi-atom input has no bonds (even after CCD fill), or conversion fails. + + Notes + ----- + Missing intra-residue bonds are recovered from the bundled CCD first, then + stereo (atom R/S *and* double-bond E/Z) is optionally assigned from the 3D + coordinates. H and D are dropped by ``filter_heavy`` + before conversion, so the sanitized molecule, ring info included, is + returned as is. + ``connect_via_residue_names`` is deliberately not used to derive bonds โ€” it + silently drops inter-residue bonds for non-standard residues. + """ + from biotite.interface import rdkit as rdkit_interface + from biotite.structure import BondList + + # TODO(peppr): local sanitize with boron/main-group over-valence fixes not yet + # in a released peppr; revert to `from peppr import sanitize` once upstream. + from plinder.core.utils.sanitize import sanitize as peppr_sanitize + + heavy = atoms[filter_heavy(atoms)] + # Recover intra-residue bonds for residues that arrived bond-less (no-op when + # already bonded) so every caller shares one bond graph. + heavy = _fill_missing_ccd_bonds(heavy) + + # Multi-atom inputs must carry bonds; single atoms (ions) don't. + if heavy.bonds is None or heavy.bonds.as_array().shape[0] == 0: + if heavy.array_length() == 1: + heavy.bonds = BondList(1) + else: + raise ValueError( + "atoms_to_rdkit_mol requires bonds on multi-atom inputs " + "(load the CIF with include_bonds=True or set atoms.bonds)." + ) + + # Keep explicit aromatic single/double orders for incomplete rings, but + # leave generic aromatic bonds for RDKit to resolve. Biotite's + # kekulize=True turns the latter into ANY, producing bond type 0 in SDFs. + generic_aromatic = heavy.bonds.as_array()[:, 2] == struc.BondType.AROMATIC + heavy.bonds.remove_aromaticity() + if generic_aromatic.any(): + bonds = heavy.bonds.as_array() + bonds[generic_aromatic, 2] = struc.BondType.AROMATIC + heavy.bonds = BondList(len(heavy), bonds) + mol = rdkit_interface.to_mol(heavy, use_dative_bonds=True) + if mol is None: + raise ValueError("Failed to convert AtomArray to RDKit Mol") + + peppr_sanitize(mol) + if assign_stereo: + # From3D (not atom-only AssignAtomChiralTagsFromStructure) so double-bond + # E/Z is perceived too, not just R/S; keeps all-carbon quaternary centres. + Chem.AssignStereochemistryFrom3D(mol) + return mol + + +# --------------------------------------------------------------------------- +# Structure bonds: struct_conn parsing and non-physical bond removal +# --------------------------------------------------------------------------- + + +def residue_address( + auth_seq: str, + comp_id: str, + asym_id: str, + label_seq: str | int, + atom_name: str | None = None, +) -> str: + """``{auth_seq}:{comp_id}:{asym}:{label_seq}[:{atom}]`` in ``_struct_conn`` partner order. + + ``auth_seq`` is ``auth_seq_id`` with insertion code (``?`` when unknown), + ``comp_id`` is ``label_comp_id`` (``entity_poly_seq.mon_id`` for polymers), + ``asym`` is ``label_asym_id``, ``label_seq`` is ``label_seq_id`` (``.`` for + non-polymer and branched residues) and ``atom`` is ``label_atom_id``. Shared + by covalent links, modified residues and unresolved atoms. + """ + label = str(label_seq) + if label in {"", "?", "."}: + label = "." + parts = [str(auth_seq), str(comp_id), str(asym_id), label] + if atom_name is not None: + parts.append(str(atom_name)) + return ":".join(parts) + + +def parse_struct_conn( + block: pdbx.CIFBlock, +) -> list[dict[str, str]]: + """Parse ``_struct_conn`` into a list of connection dicts. + + Parameters + ---------- + block : pdbx.CIFBlock + Source mmCIF data block. + + Returns + ------- + list[dict[str, str]] + One dict per connection (empty when ``_struct_conn`` or a required + column is absent). + """ + if "struct_conn" not in block: + return [] + conn = block["struct_conn"] + cols = { + "conn_type_id": "conn_type", + "ptnr1_label_asym_id": "chain1", + "ptnr1_label_seq_id": "seq1", + "ptnr1_label_atom_id": "atom1", + "ptnr1_label_comp_id": "comp1", + "ptnr2_label_asym_id": "chain2", + "ptnr2_label_seq_id": "seq2", + "ptnr2_label_atom_id": "atom2", + "ptnr2_label_comp_id": "comp2", + "ptnr1_auth_seq_id": "auth_seq1", + "ptnr2_auth_seq_id": "auth_seq2", + } + arrays = {} + for cif_col, key in cols.items(): + if cif_col not in conn: + return [] + arrays[key] = conn[cif_col].as_array() + n = len(arrays["conn_type"]) + return [{k: arrays[k][i] for k in arrays} for i in range(n)] + + +# Drop bonds longer than this fraction of the two atoms' van der Waals radii +# sum: ~0.8x the vdW sum is the start of the non-bonded range, so a longer +# "bond" is more likely a van der Waals contact than covalent. +_NONPHYSICAL_BOND_VDW_FRACTION = 0.8 +# RDKit's table covers every element (incl. Hg, U), unlike biotite's, so exotic +# elements still get assessed rather than skipped. +_PERIODIC_TABLE = Chem.GetPeriodicTable() + + +def _max_bond_length(element1: str, element2: str) -> float: + """Distance above which an element pair can't be bonded (0.8 x vdW sum, ร…).""" + try: + # capitalize(): RDKit wants "Hg", biotite gives "HG". + radius1 = _PERIODIC_TABLE.GetRvdw( + _PERIODIC_TABLE.GetAtomicNumber(element1.capitalize()) + ) + radius2 = _PERIODIC_TABLE.GetRvdw( + _PERIODIC_TABLE.GetAtomicNumber(element2.capitalize()) + ) + except RuntimeError: + # Unrecognized element symbol (e.g. "X", "UNK"): can't assess, keep it. + return float("inf") + # float(): GetRvdw is untyped (Any), so cast at the boundary. + return _NONPHYSICAL_BOND_VDW_FRACTION * float(radius1 + radius2) + + +def remove_nonphysical_bonds(atoms: "struc.AtomArray") -> None: + """Drop bonds too long to be covalent, in-place, logging each removal. + + Parameters + ---------- + atoms : struc.AtomArray + Bonded structure cleaned in-place; ``atoms.bonds`` is replaced with the + pruned graph. A no-op when there are no bonds. + + Notes + ----- + ``get_assembly``/``get_structure`` with ``include_bonds=True`` can emit + chemically impossible bonds: + + - a **residue-ambiguity clash**, where a ``res_id`` collision makes biotite + cross-link atoms of two different residues. Branched sugars are the usual + cause (undefined ``label_seq_id``); :func:`_branched_residue_numbering` + prevents that upstream, so this stays a backstop for any other collision. + - **inter-residue inference**, where ``connect_via_residue_names`` bonds + consecutive-but-spatially-distant residues (peptide ``C-N`` / nucleic + ``O3'-P``) without checking the distance. + + Both are far longer than any real bond, so we drop any bond exceeding the + element pair's distance threshold (:func:`_max_bond_length`). Real bonds + (<=~2.4 ร…, disulfides and carborane cages included) are kept. + """ + if atoms.bonds is None: + return + bond_array = atoms.bonds.as_array() + if bond_array.shape[0] == 0: + return + + index1 = bond_array[:, 0].astype(int) + index2 = bond_array[:, 1].astype(int) + distances = np.linalg.norm(atoms.coord[index1] - atoms.coord[index2], axis=1) + thresholds = np.fromiter( + ( + _max_bond_length(str(element1), str(element2)) + for element1, element2 in zip(atoms.element[index1], atoms.element[index2]) + ), + dtype=float, + count=bond_array.shape[0], + ) + remove_mask = distances > thresholds + if not remove_mask.any(): + return + + for row in np.flatnonzero(remove_mask): + first, second = int(index1[row]), int(index2[row]) + same_residue = ( + atoms.chain_id[first] == atoms.chain_id[second] + and atoms.res_id[first] == atoms.res_id[second] + ) + cause = ( + "residue-ambiguity clash (get_assembly res_id collision)" + if same_residue + else "inter-residue inference (get_assembly)" + ) + LOG.warning( + "removing non-physical bond " + f"{atoms.atom_name[first]}@{atoms.res_name[first]}" + f"{int(atoms.res_id[first])} <-> " + f"{atoms.atom_name[second]}@{atoms.res_name[second]}" + f"{int(atoms.res_id[second])} " + f"({distances[row]:.2f} A > {thresholds[row]:.2f} A); likely {cause}." + ) + + atoms.bonds = struc.BondList(atoms.array_length(), bond_array[~remove_mask]) + + +# --------------------------------------------------------------------------- +# Ligand bond order detection and assignment +# --------------------------------------------------------------------------- + + +class MissingBondOrderError(ValueError): + """Raised when a CIF file has ligands with unresolvable bond orders.""" + + pass + + +# Minimum fraction of a CCD entry's heavy atoms that must be matched by name +# in the CIF for its bonds to be applied reliably. +_MIN_CCD_ATOM_MATCH_FRACTION = 0.5 + + +def _get_cif_bond_comp_ids(block: pdbx.CIFBlock) -> set[str]: + """Return the set of comp_ids that already have _chem_comp_bond entries.""" + if "chem_comp_bond" not in block: + return set() + return set(block["chem_comp_bond"]["comp_id"].as_array()) + + +def _is_known_compound(comp_id: str, atom_names: set[str] | None = None) -> bool: + """Return True if ``comp_id`` is in biotite's bundled CCD. + + Notes + ----- + When *atom_names* (the CIF's heavy-atom names) is given, also require that the + CIF names agree with the CCD entry: every CIF name must be a CCD name, and the + CIF must cover at least ``_MIN_CCD_ATOM_MATCH_FRACTION`` of the CCD's heavy + atoms. This rejects a comp_id that collides with a CCD code but is chemically + different (e.g. Boltz ``LIG`` =/= CCD ``LIG``), which would otherwise be + treated as known and get wrong bonds from the CCD by atom-name lookup. + """ + try: + ref = _get_ccd_atomarray(comp_id) + if ref is None: + return False + if atom_names is not None: + ref_heavy = ref[filter_heavy(ref)] + ref_names = set(ref_heavy.atom_name) + if not ref_names or not atom_names: + return False + # All CIF atom names must exist in the CCD entry + unknown_names = atom_names - ref_names + if unknown_names: + return False + # Enough CCD atoms must be matched for reliable bond assignment + if len(atom_names & ref_names) < _MIN_CCD_ATOM_MATCH_FRACTION * len( + ref_names + ): + return False + return True + except Exception as e: + LOG.warning(f"CCD lookup failed for {comp_id}: {e}") + return False + + +def get_unknown_ligand_ids(cif_input: pdbx.CIFFile | Path | str) -> set[str]: + """Return HETATM comp_ids not in CCD and missing ``_chem_comp_bond``. + + Parameters + ---------- + cif_input : CIFFile, Path, or str + Biotite CIFFile or path to an mmCIF file. + + Returns + ------- + set[str] + Component IDs requiring user-supplied SMILES. + """ + if not isinstance(cif_input, pdbx.CIFFile): + cif_input = pdbx.CIFFile.read(str(cif_input)) + block = list(cif_input.values())[0] + if "atom_site" not in block: + return set() + atom_site = block["atom_site"] + + # Scan model 1 only โ€” the sole model built downstream. A later-model-only + # component would otherwise falsely drive enrichment (or raise a spurious + # MissingBondOrderError) for a model that is never used. + if "pdbx_PDB_model_num" in atom_site: + model_nums = atom_site["pdbx_PDB_model_num"].as_array() + n_models = len(set(model_nums)) + model_mask = model_nums == model_nums[0] + else: + n_models = 1 + model_mask = np.ones(atom_site.row_count, dtype=bool) + if n_models > 1: + LOG.warning( + f"CIF has {n_models} models โ€” scanning model 1 only for unknown " + "ligands; other models are not read." + ) + + group_pdb = atom_site["group_PDB"].as_array()[model_mask] + comp_ids = atom_site["label_comp_id"].as_array()[model_mask] + hetatm_ids = { + comp_ids[i] for i in range(len(group_pdb)) if group_pdb[i] == "HETATM" + } + if not hetatm_ids: + return set() + + cif_bond_ids = _get_cif_bond_comp_ids(block) + + # Collect heavy-atom names per comp_id for validation + a_names = atom_site["label_atom_id"].as_array()[model_mask] + elements = ( + atom_site["type_symbol"].as_array()[model_mask] + if "type_symbol" in atom_site + else None + ) + atom_names_per_comp: dict[str, set[str]] = {} + for comp_id in hetatm_ids: + if elements is not None: + mask = (comp_ids == comp_id) & (elements != "H") & (elements != "D") + else: + mask = comp_ids == comp_id + atom_names_per_comp[comp_id] = set(a_names[mask]) + + unknown = set() + for comp_id in hetatm_ids: + if comp_id in cif_bond_ids: + # if bonds defined in cif - consider chemistry as known + continue + if _is_known_compound(comp_id, atom_names=atom_names_per_comp.get(comp_id)): + continue + unknown.add(comp_id) + return unknown + + +def _rdkit_bond_to_cif(bond: Chem.rdchem.Bond) -> tuple[str, str]: + """Map an RDKit bond to ``(value_order, pdbx_aromatic_flag)``. + + Notes + ----- + Biotite's ``_parse_intra_residue_bonds`` needs both columns; the + ``(order, flag)`` pair keys into + :data:`biotite.structure.io.pdbx.convert.COMP_BOND_ORDER_TO_TYPE` + โ€” without the aromatic flag biotite silently falls back to the + CCD library, which fails for custom residues. + """ + aromatic_flag = "Y" if bond.GetIsAromatic() else "N" + order_map = { + Chem.rdchem.BondType.SINGLE: "sing", + Chem.rdchem.BondType.DOUBLE: "doub", + Chem.rdchem.BondType.TRIPLE: "trip", + Chem.rdchem.BondType.AROMATIC: "arom", + } + order = order_map.get(bond.GetBondType(), "sing") + return order, aromatic_flag + + +def check_cif_bond_orders(cif_input: pdbx.CIFFile | Path | str) -> None: + """Raise if any ligand has unresolvable bond orders. + + Parameters + ---------- + cif_input : CIFFile, Path, or str + Biotite CIFFile or path to an mmCIF file. + + Raises + ------ + MissingBondOrderError + If any ligand is unknown to CCD and has no ``_chem_comp_bond``. + """ + unknown = get_unknown_ligand_ids(cif_input) + if unknown: + raise MissingBondOrderError( + f"CIF file contains unknown ligands {unknown} with " + "no _chem_comp_bond category and no CCD library match. " + "Provide ligand SMILES to assign bond orders." + ) + + +def _bonds_by_position( + comp_id: str, + template_heavy: Chem.Mol, + lig_heavy: struc.AtomArray, +) -> list[tuple[str, str, str, str]]: + """Assign bonds by trusting positional atom-order correspondence. + + Returns + ------- + list[tuple[str, str, str, str]] + ``(atom_name_1, atom_name_2, value_order, pdbx_aromatic_flag)`` tuples + ready to be written to ``_chem_comp_bond``. + + Notes + ----- + Assumes CIF heavy atoms appear in the same order as heavy atoms in the SMILES + template (the convention used by Boltz, AlphaFold3, Chai-1, etc.). Verifies by + comparing elements at each position and raises ``ValueError`` on any mismatch, + pointing at the offending position so the caller can diagnose it quickly. + """ + n_template = template_heavy.GetNumAtoms() + n_cif = lig_heavy.array_length() + if n_template != n_cif: + raise ValueError( + f"Atom count mismatch for {comp_id}: CIF has {n_cif} heavy atoms, " + f"SMILES has {n_template}." + ) + + cif_elements = [str(e).upper() for e in lig_heavy.element] + for i, (cif_el, tmpl_atom) in enumerate( + zip(cif_elements, template_heavy.GetAtoms()) + ): + tmpl_el = tmpl_atom.GetSymbol().upper() + if cif_el != tmpl_el: + raise ValueError( + f"Element mismatch for {comp_id} at position {i}: " + f"CIF has {cif_el}, SMILES has {tmpl_el}. Set " + "force_substructure_match=True if the CIF doesn't " + "preserve SMILES atom order." + ) + + atom_names = list(lig_heavy.atom_name) + out: list[tuple[str, str, str, str]] = [] + for bond in template_heavy.GetBonds(): + idx1 = bond.GetBeginAtomIdx() + idx2 = bond.GetEndAtomIdx() + order, aromatic_flag = _rdkit_bond_to_cif(bond) + out.append((atom_names[idx1], atom_names[idx2], order, aromatic_flag)) + return out + + +def _bonds_by_substructure_match( + comp_id: str, + template: Chem.Mol, + lig_heavy: struc.AtomArray, +) -> list[tuple[str, str, str, str]]: + """Assign bonds via RDKit substructure matching. + + Raises + ------ + ValueError + If the ligand cannot be parsed as an RDKit mol, or if + :func:`peppr.sanitize` fails โ€” a half-sanitized mol has + undefined aromaticity perception, and feeding it to + ``AssignBondOrdersFromTemplate`` can silently match the wrong + substructure. Better to fail loudly than to emit chemically + wrong bond orders. + + Notes + ----- + Opt-in alternative to :func:`_bonds_by_position` for CIFs whose atom order + does not match SMILES parse order. Invoked only when + ``force_substructure_match=True`` is passed to + :func:`assign_bond_orders_from_smiles` โ€” there is no automatic fallback + between the two paths. + + Substructure matching needs CIF connectivity (RDKit can't search a graph that + has no edges). If ``lig_heavy.bonds`` is empty, bonds are inferred from + interatomic distances (``connect_via_distances``); bond orders are then + reassigned from the SMILES template via ``AssignBondOrdersFromTemplate``. The + positional path doesn't need this fallback because it never reads the CIF's + bond list โ€” it copies bonds straight from the SMILES template using positional + atom-name lookup. + """ + from biotite.interface import rdkit as rdkit_interface + + # TODO(peppr): temporary local sanitize carrying boron/main-group + # over-valence fixes not yet in a released peppr. Revert to + # `from peppr import sanitize as peppr_sanitize` once upstream. + # See plinder.core.utils.sanitize. + from plinder.core.utils.sanitize import sanitize as peppr_sanitize + + if lig_heavy.bonds is None or lig_heavy.bonds.as_array().shape[0] == 0: + # Unknown residue โ€” infer bonds from distances + lig_heavy.bonds = struc.connect_via_distances(lig_heavy) + # Ensure bond types are SINGLE (1), not ANY/UNSPECIFIED (0), + # so RDKit template matching can reassign proper orders + bond_arr = lig_heavy.bonds.as_array() + bond_arr[:, 2] = np.where(bond_arr[:, 2] == 0, 1, bond_arr[:, 2]) + lig_heavy.bonds = struc.BondList(lig_heavy.array_length(), bond_arr) + rdkit_mol = rdkit_interface.to_mol(lig_heavy) + if rdkit_mol is None: + raise ValueError(f"Could not parse ligand {comp_id} as RDKit mol") + try: + peppr_sanitize(rdkit_mol) + except Exception as e: + raise ValueError( + f"peppr_sanitize failed for {comp_id}: {e}. " + "Proceeding to substructure matching with a half-sanitized " + "mol can silently produce wrong bond orders, so aborting." + ) from e + fixed_mol = mol_assigned_bond_orders_by_template(template, rdkit_mol) + + atom_names = [ + a.GetPDBResidueInfo().GetName().strip() + if a.GetPDBResidueInfo() + else lig_heavy.atom_name[a.GetIdx()] + for a in fixed_mol.GetAtoms() + ] + + out: list[tuple[str, str, str, str]] = [] + for bond in fixed_mol.GetBonds(): + idx1 = bond.GetBeginAtomIdx() + idx2 = bond.GetEndAtomIdx() + if idx1 < len(atom_names) and idx2 < len(atom_names): + order, aromatic_flag = _rdkit_bond_to_cif(bond) + out.append((atom_names[idx1], atom_names[idx2], order, aromatic_flag)) + return out + + +def _component_reference_instance( + atoms: struc.AtomArray, + comp_id: str, +) -> struc.AtomArray: + """Return one component instance after checking all copies agree.""" + component_atoms = atoms[atoms.res_name == comp_id] + if component_atoms.array_length() == 0: + raise ValueError(f"No atoms found for component {comp_id} in CIF") + + instance_keys = list( + dict.fromkeys( + (str(chain), int(res_id)) + for chain, res_id in zip(component_atoms.chain_id, component_atoms.res_id) + ) + ) + instances = [ + ( + key, + component_atoms[ + (component_atoms.chain_id == key[0]) + & (component_atoms.res_id == key[1]) + ], + ) + for key in instance_keys + ] + ref_key, ref_atoms = instances[0] + ref_names = tuple(ref_atoms.atom_name) + ref_elements = tuple(ref_atoms.element) + for key, instance_atoms in instances[1:]: + names = tuple(instance_atoms.atom_name) + elements = tuple(instance_atoms.element) + if names != ref_names or elements != ref_elements: + raise ValueError( + f"{comp_id}: instances disagree on heavy-atom naming/order. " + f"Instance {ref_key} has {len(ref_names)} atoms starting with " + f"{ref_names[:5]}; instance {key} has {len(names)} atoms " + f"starting with {names[:5]}. mmCIF _chem_comp_bond is keyed " + "by component ID, so every copy must use the same chemistry " + "and atom names. Use distinct component IDs when copies differ." + ) + if len(instances) > 1: + LOG.info( + "%s: %d instances share one atom naming scheme; writing one " + "_chem_comp_bond definition", + comp_id, + len(instances), + ) + return ref_atoms + + +def _existing_chem_comp_bonds( + block: pdbx.CIFBlock, + *, + replace_components: set[str] | None = None, +) -> list[tuple[str, str, str, str, str]]: + """Read existing component bonds except explicitly replaced components.""" + if "chem_comp_bond" not in block: + return [] + replace_components = replace_components or set() + category = block["chem_comp_bond"] + required = {"comp_id", "atom_id_1", "atom_id_2", "value_order"} + missing = sorted(required.difference(category)) + if missing: + raise ValueError( + "existing _chem_comp_bond is missing required fields: " + + ", ".join(f"_chem_comp_bond.{name}" for name in missing) + ) + comp_ids = category["comp_id"].as_array(str) + atom_ids_1 = category["atom_id_1"].as_array(str) + atom_ids_2 = category["atom_id_2"].as_array(str) + orders = category["value_order"].as_array(str) + aromatic_flags = ( + category["pdbx_aromatic_flag"].as_array(str) + if "pdbx_aromatic_flag" in category + else np.full(category.row_count, "N") + ) + return [ + (comp_id, atom_id_1, atom_id_2, order.lower(), aromatic_flag) + for comp_id, atom_id_1, atom_id_2, order, aromatic_flag in zip( + comp_ids, + atom_ids_1, + atom_ids_2, + orders, + aromatic_flags, + ) + if comp_id not in replace_components + ] + + +def _set_chem_comp_bonds( + block: pdbx.CIFBlock, + bonds: list[tuple[str, str, str, str, str]], +) -> None: + """Write dictionary-valid component bond rows.""" + block["chem_comp_bond"] = pdbx.CIFCategory( + { + "comp_id": [bond[0] for bond in bonds], + "atom_id_1": [bond[1] for bond in bonds], + "atom_id_2": [bond[2] for bond in bonds], + "value_order": [bond[3].lower() for bond in bonds], + "pdbx_aromatic_flag": [bond[4] for bond in bonds], + } + ) + + +def enrich_cif_with_ccd_bonds( + cif_file: pdbx.CIFFile, + ligand_ccd_codes: dict[str, str], +) -> dict[str, str]: + """Assign custom component bonds from Chemical Component Dictionary entries. + + The input mapping uses the custom component ID in ``_atom_site`` as its + key and a reference CCD code as its value, for example ``{"LIG": "ATP"}``. + Atom names are matched first. If they differ, provisional connectivity is + inferred from the supplied coordinates and graph-matched to the CCD + template. The function refuses partial or ambiguous mappings instead of + assigning bonds from element order alone. + + Returns + ------- + dict[str, str] + Canonical CCD SMILES keyed by the custom component ID. + """ + from plinder.data.annotations.ligand_utils import ( + _get_ccd_mol, + _get_ccd_smiles, + ) + + if not ligand_ccd_codes: + return {} + block = list(cif_file.values())[0] + atoms = pdbx.get_structure( + cif_file, model=1, use_author_fields=False, include_bonds=False + ) + atoms = atoms[filter_heavy(atoms)] + bonds = _existing_chem_comp_bonds( + block, + replace_components=set(ligand_ccd_codes), + ) + smiles_by_component: dict[str, str] = {} + bond_type_to_cif = { + struc.BondType.SINGLE: ("sing", "N"), + struc.BondType.DOUBLE: ("doub", "N"), + struc.BondType.TRIPLE: ("trip", "N"), + struc.BondType.QUADRUPLE: ("quad", "N"), + struc.BondType.AROMATIC_SINGLE: ("sing", "Y"), + struc.BondType.AROMATIC_DOUBLE: ("doub", "Y"), + struc.BondType.AROMATIC_TRIPLE: ("trip", "Y"), + struc.BondType.AROMATIC: ("arom", "Y"), + } + for custom_comp_id, reference_code in ligand_ccd_codes.items(): + custom_comp_id = str(custom_comp_id).strip() + reference_code = str(reference_code).strip().upper() + if not custom_comp_id or not reference_code: + raise ValueError("ligand component IDs and CCD codes must not be empty") + custom_atoms = _component_reference_instance(atoms, custom_comp_id) + ccd_atoms = _get_ccd_atomarray(reference_code) + if ccd_atoms is None: + raise ValueError( + f"CCD code {reference_code!r} supplied for component " + f"{custom_comp_id!r} was not found in the Chemical Component " + "Dictionary" + ) + ccd_atoms = ccd_atoms[filter_heavy(ccd_atoms)] + if ccd_atoms.bonds is None or len(ccd_atoms.bonds.as_array()) == 0: + raise ValueError( + f"CCD code {reference_code!r} has no heavy-atom bonds to assign " + f"to component {custom_comp_id!r}" + ) + if custom_atoms.array_length() != ccd_atoms.array_length(): + raise ValueError( + f"cannot map component {custom_comp_id!r} to CCD code " + f"{reference_code!r}: custom CIF has " + f"{custom_atoms.array_length()} heavy atoms but CCD has " + f"{ccd_atoms.array_length()}" + ) + + custom_names = [str(name) for name in custom_atoms.atom_name] + ccd_names = [str(name) for name in ccd_atoms.atom_name] + if len(set(custom_names)) != len(custom_names): + raise ValueError( + f"component {custom_comp_id!r} has duplicate heavy-atom names; " + "CCD bond assignment requires unique atom names" + ) + bonds_to_emit: list[tuple[str, str, str, str]] | None = None + if set(custom_names) == set(ccd_names): + ccd_element_by_name = dict(zip(ccd_names, ccd_atoms.element)) + element_mismatches = [ + name + for name, element in zip(custom_names, custom_atoms.element) + if element != ccd_element_by_name[name] + ] + if element_mismatches: + raise ValueError( + f"cannot map component {custom_comp_id!r} to CCD code " + f"{reference_code!r}: atom names match but elements differ " + f"for {element_mismatches[:5]}" + ) + ccd_index_to_custom_name = { + index: ccd_name for index, ccd_name in enumerate(ccd_names) + } + else: + ccd_template = _get_ccd_mol(reference_code) + if ccd_template is None: + raise ValueError( + f"CCD code {reference_code!r} could not provide an RDKit " + f"template for component {custom_comp_id!r}" + ) + try: + bonds_to_emit = _bonds_by_substructure_match( + custom_comp_id, + ccd_template, + custom_atoms, + ) + except ValueError as exc: + raise ValueError( + f"cannot safely map component {custom_comp_id!r} to CCD " + f"code {reference_code!r} from atom names or inferred " + f"connectivity: {exc}. Provide a SMILES whose parse order " + "matches the custom CIF if its geometry does not support " + "distance-based bond inference." + ) from exc + + if bonds_to_emit is None: + bonds_to_emit = [] + for atom_index_1, atom_index_2, bond_type in ccd_atoms.bonds.as_array(): + bond_type = struc.BondType(bond_type) + if bond_type not in bond_type_to_cif: + raise ValueError( + f"CCD code {reference_code!r} contains unsupported bond " + f"type {bond_type.name} for component {custom_comp_id!r}" + ) + order, aromatic_flag = bond_type_to_cif[bond_type] + bonds_to_emit.append( + ( + ccd_index_to_custom_name[int(atom_index_1)], + ccd_index_to_custom_name[int(atom_index_2)], + order, + aromatic_flag, + ) + ) + bonds.extend( + (custom_comp_id, atom_1, atom_2, order, aromatic_flag) + for atom_1, atom_2, order, aromatic_flag in bonds_to_emit + ) + smiles = _get_ccd_smiles(reference_code) + if smiles is None: + raise ValueError( + f"CCD code {reference_code!r} could not be converted to RDKit " + f"chemistry for component {custom_comp_id!r}" + ) + smiles_by_component[custom_comp_id] = smiles + + _set_chem_comp_bonds(block, bonds) + return smiles_by_component + + +def enrich_cif_with_smiles_bonds( + cif_file: pdbx.CIFFile, + ligand_smiles: dict[str, str], + force_substructure_match: bool = False, +) -> None: + """Add ``_chem_comp_bond`` rows to a CIFFile in-memory. + + Parameters + ---------- + cif_file : pdbx.CIFFile + CIF object to mutate in place. + ligand_smiles : dict[str, str] + Mapping of component ID (e.g. ``LIG``) to SMILES. + force_substructure_match : bool, default=False + If ``True``, skip the positional element check entirely and + assign bonds via RDKit substructure matching instead. + + Raises + ------ + MissingBondOrderError + If unknown ligands remain without SMILES. + ValueError + If SMILES is invalid, atom counts differ, element order does + not match (default path), sanitize / template matching fails + (substructure path โ€” this path fails loudly rather than risk + emitting chemically wrong bond orders), or multiple instances + of the same comp_id disagree on heavy-atom naming/order + (mmCIF ``_chem_comp_bond`` is keyed by comp_id so all + instances must share atom naming for biotite to apply the + single bond definition correctly). + + Notes + ----- + Mutates ``cif_file`` by appending bond entries for unknown ligands using the + provided SMILES templates. Known CCD compounds are skipped and existing + ``_chem_comp_bond`` rows are preserved. See + :func:`assign_bond_orders_from_smiles` for the atom-order assumption and the + ``force_substructure_match`` opt-in. + """ + block = list(cif_file.values())[0] + + unknown_ids = get_unknown_ligand_ids(cif_file) + if not unknown_ids: + LOG.info("All ligands are known or already have bond orders, nothing to do") + return + + missing_smiles = unknown_ids - set(ligand_smiles.keys()) + if missing_smiles: + raise MissingBondOrderError( + f"Unknown ligands {missing_smiles} need SMILES but none were provided" + ) + + to_process = {k: v for k, v in ligand_smiles.items() if k in unknown_ids} + skipped = set(ligand_smiles.keys()) - unknown_ids + if skipped: + LOG.info(f"Skipping known compounds: {skipped}") + + atoms = pdbx.get_structure( + cif_file, model=1, use_author_fields=False, include_bonds=True + ) + atoms = atoms[filter_heavy(atoms)] + bonds = _existing_chem_comp_bonds(block) + + for comp_id, smiles in to_process.items(): + # Tolerant parse (over-valent boron/main-group centres) to stay + # consistent with the rest of the ligand-SMILES pipeline; still raises + # if even that fails, since a bond-order template is mandatory here. + template = mol_from_smiles(smiles) + if template is None: + raise ValueError(f"Invalid SMILES for {comp_id}: {smiles}") + template_heavy = Chem.RemoveHs(template, sanitize=False) + + lig_heavy = _component_reference_instance(atoms, comp_id) + + if force_substructure_match: + bonds_to_emit = _bonds_by_substructure_match(comp_id, template, lig_heavy) + else: + bonds_to_emit = _bonds_by_position(comp_id, template_heavy, lig_heavy) + + for atom_name_1, atom_name_2, value_order, aromatic_flag in bonds_to_emit: + bonds.append( + ( + comp_id, + atom_name_1, + atom_name_2, + value_order, + aromatic_flag, + ) + ) + + _set_chem_comp_bonds(block, bonds) + + +def assign_bond_orders_from_smiles( + cif_path: Path, + ligand_smiles: dict[str, str], + output_path: Path | None = None, + force_substructure_match: bool = False, +) -> Path: + """Disk-based wrapper around :func:`enrich_cif_with_smiles_bonds`. + + Parameters + ---------- + cif_path : Path + Input mmCIF file. + ligand_smiles : dict[str, str] + Mapping of component ID (e.g. ``LIG``) to SMILES. + output_path : Path | None + Output path. Defaults to overwriting *cif_path*. + force_substructure_match : bool, default=False + If ``True``, skip the positional element check entirely and + assign bonds via RDKit substructure matching instead. Use only + when CIF atom order is not guaranteed to match SMILES order. + + Returns + ------- + Path + Path to the written CIF file. + + Raises + ------ + MissingBondOrderError, ValueError + Propagated from :func:`enrich_cif_with_smiles_bonds`. See + that function's docstring for the full list of failure modes. + + Notes + ----- + Reads ``cif_path``, enriches the CIF in memory, and writes the result to + ``output_path`` (or overwrites ``cif_path`` when ``output_path`` is + ``None``). Callers that already hold a ``pdbx.CIFFile`` should use + :func:`enrich_cif_with_smiles_bonds` directly to avoid the read/write + round-trip. + + **Atom-order assumption.** By default this assumes the CIF heavy-atom order + matches the SMILES heavy-atom parse order โ€” the convention produced by + structure-prediction tools (e.g. Boltz, AlphaFold3, Chai-1). Under it the CIF + atom -> SMILES atom mapping is the identity, so bond orders copy directly from + the template; the function verifies this by comparing the element at each + position and raises ``ValueError`` at the first mismatch. + + Set ``force_substructure_match=True`` to fully replace the default path with + RDKit substructure matching. This does NOT fall back on failure โ€” it is the + only method used when the flag is set. Slower, can be ambiguous for symmetric + molecules, and should only be used for CIFs from tools that don't preserve + SMILES atom order. + """ + if output_path is None: + output_path = cif_path + cif_file = pdbx.CIFFile.read(str(cif_path)) + enrich_cif_with_smiles_bonds( + cif_file, + ligand_smiles=ligand_smiles, + force_substructure_match=force_substructure_match, + ) + cif_file.write(str(output_path)) + return output_path diff --git a/src/plinder/data/annotations/contact_areas.py b/src/plinder/data/annotations/contact_areas.py new file mode 100644 index 000000000..0f93571b1 --- /dev/null +++ b/src/plinder/data/annotations/contact_areas.py @@ -0,0 +1,143 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Chain-pair contact areas from a Voronota-LT radical tessellation. + +One tessellation of a biological assembly yields the exact contact area between +every pair of chains in a single near-linear pass. Areas are Voronoi contact +areas between van der Waals spheres expanded by a solvent probe, not buried +SASA, so a pair of chains that never touch has no entry rather than zero. + +Cost, measured on the complete icosahedral assembly of 7kmx (1.44 million heavy +non-water atoms, 840 chains): about 13 s and 3.2 GB of peak memory, i.e. roughly +9 ยตs and 2.2 KB per atom, almost all of it inside the C++ tessellation. Callers +that process arbitrary assemblies should cap the atom count (see +``tessellation_atom_limit`` on :class:`plinder.data.annotations.aggregate_annotations.Entry`). +""" + +from __future__ import annotations + +from collections.abc import Mapping + +import biotite.structure as struc +import numpy as np +from numpy.typing import NDArray + +from plinder.core.utils.log import setup_logger + +LOG = setup_logger(__name__) + +DEFAULT_PROBE_RADIUS = 1.4 +"""Solvent probe radius (ร…) added to every atom before tessellating.""" + +ChainPairAreas = Mapping[tuple[str, str], float] + + +def tessellation_atom_mask(atoms: struc.AtomArray) -> NDArray[np.bool_]: + """Select the atoms that take part in a tessellation: heavy, non-water.""" + return np.asarray( + struc.filter_heavy(atoms) & ~struc.filter_solvent(atoms), dtype=np.bool_ + ) + + +def chain_pair_contact_areas( + atoms: struc.AtomArray, + *, + probe: float = DEFAULT_PROBE_RADIUS, +) -> dict[tuple[str, str], float]: + """Return the Voronota-LT contact area (ร…ยฒ) between every pair of chains. + + Hydrogens and waters are excluded before tessellating, so waters count as + solvent rather than as a chain. Radii follow Voronota-LT's molecular + assignment rules keyed on residue and atom names. + + Parameters + ---------- + atoms : struc.AtomArray + Atoms of one biological assembly (or any set of chains) carrying the + ``ins_code`` annotation biotite reads from mmCIF. + probe : float + Solvent probe radius in ร… added to every atom. + + Returns + ------- + dict[tuple[str, str], float] + Contact area per unordered chain pair, keyed by the lexicographically + sorted ``(chain_a, chain_b)`` tuple. Pairs without contact are absent. + """ + from voronotalt import voronotalt_python as vlt + + selected = atoms[tessellation_atom_mask(atoms)] + if selected.array_length() == 0: + return {} + # biotite recreates a deleted ``ins_code`` category as an empty array when + # slicing, so check the length rather than the presence of the annotation. + insertion_codes = ( + selected.ins_code + if "ins_code" in selected.get_annotation_categories() + else None + ) + if insertion_codes is None or len(insertion_codes) != selected.array_length(): + insertion_codes = np.full(selected.array_length(), "", dtype=str) + # Fill the C++ vector in place: a Python list of SWIG proxies would cost + # about 1 KB per atom on top of the tessellation itself. + balls = vlt.VectorMolecularAtomBall() + for chain_id, res_id, ins_code, res_name, atom_name, (x, y, z) in zip( + selected.chain_id, + selected.res_id, + insertion_codes, + selected.res_name, + selected.atom_name, + selected.coord, + ): + balls.push_back( + vlt.MolecularAtomBall( + str(chain_id), + int(res_id), + str(ins_code), + str(res_name), + str(atom_name), + float(x), + float(y), + float(z), + ) + ) + if balls.size() != selected.array_length(): + raise ValueError( + "atom annotations have inconsistent lengths: built " + f"{balls.size()} balls for {selected.array_length()} atoms" + ) + tessellation = vlt.MolecularRadicalTessellation.from_atoms( + balls, + probe=probe, + compute_only_inter_chain_contacts=True, + record_inter_chain_contact_summaries=True, + record_everything_possible=False, + ) + areas: dict[tuple[str, str], float] = {} + for summary in tessellation.inter_chain_contact_summaries: + chain_a, chain_b = str(summary.ID1_chain), str(summary.ID2_chain) + if chain_a == chain_b: + continue + pair = (chain_a, chain_b) if chain_a < chain_b else (chain_b, chain_a) + areas[pair] = areas.get(pair, 0.0) + float(summary.area) + return areas + + +def partner_contact_areas( + chain_pair_areas: ChainPairAreas, + member_chains: set[str], +) -> dict[str, float]: + """Sum the contact area of one molecule's chains with every other chain. + + ``member_chains`` are the instance chains forming one molecule (several for + a covalently linked multi-chain ligand); contacts between member chains are + internal and ignored. The result maps each partner chain to its total + contact area with the molecule, sorted by chain ID. + """ + partners: dict[str, float] = {} + for (chain_a, chain_b), area in chain_pair_areas.items(): + if chain_a in member_chains and chain_b not in member_chains: + partners[chain_b] = partners.get(chain_b, 0.0) + area + elif chain_b in member_chains and chain_a not in member_chains: + partners[chain_a] = partners.get(chain_a, 0.0) + area + return dict(sorted(partners.items())) diff --git a/src/plinder/data/utils/annotations/get_ligand_validation.py b/src/plinder/data/annotations/get_ligand_validation.py similarity index 75% rename from src/plinder/data/utils/annotations/get_ligand_validation.py rename to src/plinder/data/annotations/get_ligand_validation.py index 80e389108..2adf7ee8a 100644 --- a/src/plinder/data/utils/annotations/get_ligand_validation.py +++ b/src/plinder/data/annotations/get_ligand_validation.py @@ -2,20 +2,21 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations +import typing as ty +from collections.abc import Collection, Sequence from functools import cached_property import numpy as np -from PDBValidation.PDBXReader import ResidueNotFound -from PDBValidation.Residue import Residue -from PDBValidation.Validation import PDBValidation -from PDBValidation.XML import ModelledSubgroupNotFound from pydantic import ConfigDict, Field, computed_field from plinder.core.utils.log import setup_logger -from plinder.data.utils.annotations.utils import DocBaseModel +from plinder.data.annotations.utils import DocBaseModel LOG = setup_logger(__name__) +if ty.TYPE_CHECKING: + from PDBValidation.Validation import PDBValidation + class ResidueValidationThresholds(DocBaseModel): model_config = ConfigDict(ser_json_inf_nan="constants") @@ -30,6 +31,22 @@ def nanmean_return_nan(arr: list[float]) -> float: return float(np.nanmean(arr)) +def _select_altcode( + altcodes: Collection[str], + preferred_altcode: str | None = None, +) -> str: + """Select the deposited conformer used by coordinate loading.""" + if preferred_altcode in altcodes: + return str(preferred_altcode) + if "." in altcodes: + return "." + if not altcodes: + raise ValueError("residue has no alternative configurations") + # Validation exposes altcodes as a set, so retain a deterministic fallback + # for malformed/mismatched inputs where the selected source ID is absent. + return min(altcodes) + + class ResidueValidation(DocBaseModel): model_config = ConfigDict(ser_json_inf_nan="constants") altcode: str = Field(description="Alternative conformation code") @@ -43,12 +60,14 @@ class ResidueValidation(DocBaseModel): atom_count: int = Field(description="Number of atoms") unknown_atom_count: int = Field(description="Number of unknown atoms") heavy_atom_count: int = Field(description="Number of heavy atoms") - num_unresolved_heavy_atoms: int = Field( - description="Number of unresolved heavy atoms" + num_unresolved_heavy_atoms: int | None = Field( + description="Number of unresolved heavy atoms; null when the reference " + "is unavailable or the atom counts are inconsistent" ) is_outlier: dict[str, bool] = Field(description="Whether the residue is an outlier") - is_atom_count_consistent: bool = Field( - description="Whether the atom count is consistent" + is_atom_count_consistent: bool | None = Field( + description="Whether the atom count is consistent; null when the reference " + "is unavailable" ) has_clashing_partial_occupancy_atoms: bool = Field( description="Whether the residue has clashing partial occupancy atoms" @@ -57,8 +76,19 @@ class ResidueValidation(DocBaseModel): @classmethod def from_residue( - cls, chain: str, resnum: str | int, entity: str, doc: PDBValidation + cls, + chain: str, + resnum: str | int, + entity: str, + doc: PDBValidation, + *, + preferred_altcode: str | None = None, ) -> ResidueValidation | None: + from PDBValidation.PDBXReader import ResidueNotFound + from PDBValidation.Residue import Residue + from PDBValidation.Validation import PDBValidation + from PDBValidation.XML import ModelledSubgroupNotFound + try: residue_with_alts = Residue.CreateFromMmCIFPosition( chain, resnum, str(entity), doc @@ -69,35 +99,19 @@ def from_residue( ) return None alts = residue_with_alts.listAlt() - if "." in alts: - alt = "." - else: - alt = list(alts)[0] try: + alt = _select_altcode(alts, preferred_altcode) residue = residue_with_alts.getAlt(alt) heavy_atom_count = residue.countAtomsHeavyPDBX() heavy_atom_count_conop = residue.countAtomsHeavyConop() - if heavy_atom_count_conop is None: - heavy_atom_count_conop = 0 - if ( - residue.isType("PolymerChainResidue") - and np.abs(heavy_atom_count - heavy_atom_count_conop) <= 1 - ): - heavy_atom_count_conop = heavy_atom_count - num_unresolved_heavy_atoms = heavy_atom_count_conop - heavy_atom_count - - # TODO: uncomment for rerun - # # set -1 as value for cases where no reference was found - # num_unresolved_heavy_atoms = -1 - # else: - # num_unresolved_heavy_atoms = heavy_atom_count_conop - heavy_atom_count - # if ( - # residue.isType("PolymerChainResidue") - # and num_unresolved_heavy_atoms >= 1 - # ): - # # residues have one atom less when in polymer - adjust for it - # num_unresolved_heavy_atoms -= 1 + num_unresolved_heavy_atoms = None + if heavy_atom_count_conop is not None: + difference = heavy_atom_count_conop - heavy_atom_count + if residue.isType("PolymerChainResidue") and abs(difference) <= 1: + difference = 0 + if difference >= 0: + num_unresolved_heavy_atoms = difference return cls( altcode=residue.getAltCode(), @@ -117,7 +131,11 @@ def from_residue( s: residue.isOutlier(s) for s in ["geometry", "density", "chirality", "clashes"] }, - is_atom_count_consistent=residue.isAtomCountConsistent(), + is_atom_count_consistent=( + residue.isAtomCountConsistent() + if heavy_atom_count_conop is not None + else None + ), has_clashing_partial_occupancy_atoms=residue.hasClashingPartialOccupancyAtoms(), ) except Exception as e: @@ -169,24 +187,38 @@ class ResidueListValidation(DocBaseModel): heavy_atom_count: int = Field( description="Number of heavy atoms across all residues in the list" ) - num_unresolved_heavy_atoms: int = Field( - description="Number of unresolved heavy atoms across all residues in the list" + num_unresolved_heavy_atoms: int | None = Field( + description="Number of unresolved heavy atoms across all residues in the list; " + "null if any residue's count is unavailable or inconsistent" ) max_alt_count: int = Field( description="The highest number of configurations in a single residue in the list" ) percent_outliers: dict[str, float] = Field( - description="__Percentage of outliers for each type of outlier" + description="[EXCLUDE] Percentage of outliers for each type of outlier" + ) + thresholds: ResidueValidationThresholds | None = Field( + default=None, + description="[EXCLUDE] Thresholds used to calculate residue validation percentages", ) - # TODO: add thresholds in rerun - # thresholds: ResidueValidationThresholds = Field( - # description="Thresholds used to determine if a residue is valid" - # ) + + @classmethod + def document_properties( + cls, prefix: str + ) -> ty.Generator[tuple[str, str | None, str], ty.Any, ty.Any]: + """Describe the flat validation columns emitted by ``format()``.""" + yield from super().document_properties(prefix) + for outlier_type in ("chirality", "clashes", "density", "geometry"): + yield ( + f"{prefix}_percent_outliers_{outlier_type}", + "float", + f"Percentage of residues with {outlier_type} outliers", + ) @classmethod def from_residues( cls, - residues: list[ResidueValidation], + residues: Sequence[ResidueValidation | None], residue_thresholds: ResidueValidationThresholds, ) -> ResidueListValidation | None: total_residues = len(residues) @@ -194,6 +226,10 @@ def from_residues( num_processed = len(filtered) if num_processed == 0: return None + unresolved_counts = [residue.num_unresolved_heavy_atoms for residue in filtered] + known_counts = [ + count for count in unresolved_counts if count is not None and count >= 0 + ] return cls( num_residues=total_residues, num_processed_residues=num_processed, @@ -227,8 +263,8 @@ def from_residues( ), atom_count=sum([residue.atom_count for residue in filtered]), heavy_atom_count=sum([residue.heavy_atom_count for residue in filtered]), - num_unresolved_heavy_atoms=sum( - [residue.num_unresolved_heavy_atoms for residue in filtered] + num_unresolved_heavy_atoms=( + sum(known_counts) if len(known_counts) == total_residues else None ), max_alt_count=max([residue.alt_count for residue in filtered]), percent_outliers={ @@ -237,8 +273,7 @@ def from_residues( / total_residues for s in ["geometry", "density", "chirality", "clashes"] }, - # TODO: add thresholds in rerun - # thresholds=residue_thresholds, + thresholds=residue_thresholds.model_copy(deep=True), ) def format(self) -> dict[str, float | int | None]: @@ -258,7 +293,7 @@ class EntryValidation(DocBaseModel): r: float = Field( description="The similarity between the observed structure-factor amplitudes and those calculated from the model. See https://www.wwpdb.org/validation/XrayValidationReportHelp" ) - clashscore: float = Field( + clashscore: float | None = Field( description="The Molprobity Clashscore is an approximation of the overall severity of the clashes in a structure, which is defined as the number of clashes per 1000 atoms (including hydrogens). See https://www.wwpdb.org/validation/XrayValidationReportHelp" ) percent_rama_outliers: float | None = Field( @@ -299,20 +334,35 @@ class EntryValidation(DocBaseModel): def from_entry(cls, doc: PDBValidation) -> EntryValidation: xml = doc.getValidationXML() entry = xml.getEntry() + unavailable = {None, "?", ".", "NotAvailable"} + resolution = entry.get("PDB-resolution") + if resolution in unavailable: + resolution = np.nan rfree = entry.get("PDB-Rfree") - if rfree == "NotAvailable": + if rfree in unavailable: rfree = np.nan + r = entry.get("PDB-R") + if r in unavailable: + r = np.nan try: reflns = doc.getReflectionsResolution() except KeyError: reflns = None + if reflns in unavailable: + reflns = None + try: + pdbx_resolution = doc.getResolution() + except KeyError: + pdbx_resolution = resolution + if pdbx_resolution in unavailable: + pdbx_resolution = np.nan meanI_over_sigI_obs = doc.getMeanIOverSigIObs() - if meanI_over_sigI_obs == "?": + if meanI_over_sigI_obs in unavailable: meanI_over_sigI_obs = None return cls( - resolution=entry.get("PDB-resolution"), + resolution=resolution, rfree=rfree, - r=entry.get("PDB-R"), + r=r, clashscore=entry.get("clashscore"), percent_rama_outliers=entry.get("percent-rama-outliers"), percent_rota_outliers=entry.get("percent-rota-outliers"), @@ -322,7 +372,7 @@ def from_entry(cls, doc: PDBValidation) -> EntryValidation: molprobity=doc.calcMolProbityOverallScore(), mean_b_factor=doc.calcMeanStructureBFactor(), median_b_factor=doc.calcMedianStructureBFactor(), - pdbx_resolution=doc.getResolution(), + pdbx_resolution=pdbx_resolution, pdbx_reflns_resolution=reflns, meanI_over_sigI_obs=meanI_over_sigI_obs, ) diff --git a/src/plinder/data/annotations/get_similarity_scores.py b/src/plinder/data/annotations/get_similarity_scores.py new file mode 100644 index 000000000..e0487d8e5 --- /dev/null +++ b/src/plinder/data/annotations/get_similarity_scores.py @@ -0,0 +1,4650 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import hashlib +import json +import pickle +import shutil +import subprocess +from bisect import bisect_left +from collections import Counter, OrderedDict, abc, defaultdict +from concurrent.futures import ThreadPoolExecutor +from dataclasses import dataclass, field, replace +from functools import cache +from pathlib import Path +from time import perf_counter +from typing import Any, Callable, Optional, Sequence, cast +from uuid import uuid4 + +import biotite.sequence.align as align +import numpy as np +import pandas as pd +import pyarrow +import pyarrow as pa +import pyarrow.compute as pc +import pyarrow.parquet as pq +from numpy.typing import NDArray +from pyarrow import csv +from rdkit import Chem, DataStructs, Geometry, RDConfig, rdBase +from rdkit.Chem import ChemicalFeatures, rdShapeAlign, rdShapeHelpers +from rdkit.Chem.FeatMaps import FeatMaps +from tqdm import tqdm + +from plinder.core.scores.entries import ( + EntryView, + LigandView, + SystemView, + load_entry_views, +) +from plinder.core.scores.mapping import ( + decode_cigar_residue_positions, + expand_residue_positions, + unpack_residue_identities, +) +from plinder.core.scores.metrics import ( + SCORE_NAMES, + maximum_weight_bipartite_assignment, +) +from plinder.core.structure.smallmols_similarity import ( + MHFP6_N_PERMUTATIONS, + mhfp6_bulk_jaccard, + mol2mhfp6, + mol2morgan_fp, +) +from plinder.core.utils import schemas +from plinder.core.utils.files import write_json_atomic +from plinder.core.utils.log import setup_logger +from plinder.data import databases +from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + +LOG = setup_logger(__name__) + +# Large entries have millions of distinct pocket pairs; retain only a working set. +_POCKET_CACHE_MAX_ENTRIES = 100_000 + +ECFP4_RADIUS = 2 +ECFP4_NBITS = 1024 +ECFP4_PARQUET_METADATA = { + b"plinder.fingerprint": b"ECFP4", + b"plinder.fingerprint.generator": b"RDKit Morgan", + b"plinder.fingerprint.radius": b"2", + b"plinder.fingerprint.nbits": b"1024", + b"plinder.fingerprint.include_chirality": b"false", +} +SCORE_THRESHOLDS_METADATA_KEY = b"plinder.scoring_thresholds" +HOLO_PROTEIN_SCORES_METADATA_KEY = b"plinder.holo_protein_scores" +SCORE_METRICS_METADATA_KEY = b"plinder.score_metrics" +APO_SEARCH_COVERAGE = 0.8 +APO_SEARCH_MIN_SEQ_ID = 0.9 + +# MHFP6 MinHash fingerprints live in a sibling file with the same +# ``ligand_smiles_id`` node universe as the ECFP4 table, so the two chemical +# clustering metrics share every downstream node/expansion path and differ only +# in their stored fingerprint and similarity measure. See +# ``plinder.core.structure.smallmols_similarity`` for the citation. +MHFP6_METRIC = "jaccard_similarity_mhfp6_2048" +MHFP6_FINGERPRINT_FILE = "ligands_per_smiles_mhfp6.parquet" +MHFP6_SCORES_DIR = "mhfp6_scores" +MHFP6_PARQUET_METADATA = { + b"plinder.fingerprint": b"MHFP6", + b"plinder.fingerprint.generator": b"RDKit rdMHFPFingerprint", + b"plinder.fingerprint.radius": b"3", + b"plinder.fingerprint.n_permutations": str(MHFP6_N_PERMUTATIONS).encode(), + b"plinder.fingerprint.seed": b"42", + b"plinder.fingerprint.similarity": b"minhash_jaccard", +} +LIGAND_SCORE_MANIFEST = "_manifest.json" + +_NON_CANONICAL_AA = str.maketrans({"J": "L", "U": "C", "O": "K"}) + + +def score_thresholds_metadata( + minimum_threshold: float, + minimum_thresholds: dict[str, float], +) -> bytes: + """Encode score-filter thresholds for Parquet completion metadata.""" + return json.dumps( + { + "default": float(minimum_threshold), + "metrics": { + str(metric): float(threshold) + for metric, threshold in sorted(minimum_thresholds.items()) + }, + }, + sort_keys=True, + separators=(",", ":"), + ).encode() + + +def score_metrics_metadata(metrics: abc.Collection[str] | None) -> bytes | None: + """Encode an optional retained-metric set for cache validation.""" + if metrics is None: + return None + return json.dumps(sorted(set(metrics)), separators=(",", ":")).encode() + + +def score_cache_is_current( + path: Path, + *, + ligand_3d_mode: bytes, + minimum_threshold: float, + minimum_thresholds: dict[str, float], + holo_protein_scores_mode: bytes | None = None, + score_metrics: abc.Collection[str] | None = None, +) -> bool: + """Return whether a per-query score file matches the active filters.""" + try: + schema = pq.read_schema(path) + pq.read_metadata(path) + except (OSError, ValueError): + return False + metadata = schema.metadata or {} + current = ( + set(schemas.PROTEIN_SIMILARITY_SCHEMA.names).issubset(schema.names) + and metadata.get(b"plinder.ligand_3d") == ligand_3d_mode + and metadata.get(SCORE_THRESHOLDS_METADATA_KEY) + == score_thresholds_metadata(minimum_threshold, minimum_thresholds) + and metadata.get(SCORE_METRICS_METADATA_KEY) + == score_metrics_metadata(score_metrics) + ) + if holo_protein_scores_mode is not None: + current = current and ( + metadata.get(HOLO_PROTEIN_SCORES_METADATA_KEY) == holo_protein_scores_mode + ) + return current + + +def _atomic_copy_file(source: Path, target: Path) -> None: + """Install a file atomically without sharing a writer staging path.""" + target.parent.mkdir(exist_ok=True, parents=True) + staging = target.with_name(f".{target.name}.{uuid4().hex}.tmp") + try: + shutil.copyfile(source, staging) + staging.replace(target) + finally: + staging.unlink(missing_ok=True) + + +def _atomic_write_parquet(table: pa.Table, target: Path) -> None: + """Write a Parquet table atomically with a writer-private staging path.""" + target.parent.mkdir(exist_ok=True, parents=True) + staging = target.with_name(f".{target.name}.{uuid4().hex}.tmp") + try: + pq.write_table(table, staging) + staging.replace(target) + finally: + staging.unlink(missing_ok=True) + + +def _with_parquet_metadata( + table: pa.Table, metadata: abc.Mapping[bytes, bytes] | None +) -> pa.Table: + if not metadata: + return table + return table.replace_schema_metadata({**(table.schema.metadata or {}), **metadata}) + + +def _finite_float_or_zero(value: Any) -> float: + """Return a finite alignment value, treating missing values as zero.""" + try: + numeric = float(value) + except (TypeError, ValueError): + return 0.0 + return numeric if np.isfinite(numeric) else 0.0 + + +def _protein_similarity_lookups() -> tuple[NDArray[np.bool_], NDArray[np.bool_]]: + """Build byte-indexed validity and BLOSUM similarity lookup tables.""" + matrix = align.SubstitutionMatrix.std_protein_matrix() + alphabet = list(matrix.get_alphabet1()) + scores = matrix.score_matrix() + valid = np.zeros(256, dtype=bool) + similar = np.zeros((256, 256), dtype=bool) + for i, aa_i in enumerate(alphabet): + code_i = ord(aa_i) + valid[code_i] = True + for j, aa_j in enumerate(alphabet): + pair_score = max(0, scores[i, j]) + normalization = max(scores[i, i], scores[j, j]) + similar[code_i, ord(aa_j)] = pair_score / normalization > 0.2 + return valid, similar + + +_VALID_PROTEIN_AA, _SIMILAR_PROTEIN_AA = _protein_similarity_lookups() + + +def write_ecfp4_fingerprint_table(ligands: pd.DataFrame, output_path: Path) -> None: + """Write the fixed ECFP4/1024 fingerprint table with explicit metadata.""" + table = pa.Table.from_pandas(ligands, preserve_index=False) + metadata = {**(table.schema.metadata or {}), **ECFP4_PARQUET_METADATA} + pq.write_table(table.replace_schema_metadata(metadata), output_path) + + +def write_mhfp6_fingerprints(unique_ligands: pd.DataFrame, output_dir: Path) -> None: + """Write the MHFP6/2048 MinHash table over the shared ligand_smiles_id set. + + ``unique_ligands`` is the already-deduplicated, ``ligand_smiles_id``-indexed + frame produced for ECFP4, so the two chemical metrics stay node-aligned. Each + MinHash vector is stored as a compact uint32 byte blob, mirroring the ECFP4 + binary-text column. + """ + smiles_column = "ligand_rdkit_canonical_smiles" + minhash_blobs: list[bytes] = [] + total = len(unique_ligands) + started = perf_counter() + for index, smiles in enumerate(unique_ligands[smiles_column], start=1): + minhash_blobs.append(mol2mhfp6(smiles).tobytes()) + if index % 5_000 == 0 or index == total: + elapsed = perf_counter() - started + rate = index / elapsed + LOG.info( + "MHFP6 fingerprint progress: " + f"processed={index}/{total} rate={rate:.1f}/s " + f"eta_seconds={(total - index) / rate:.1f}" + ) + mhfp6_table = pd.DataFrame( + { + "ligand_smiles_id": unique_ligands["ligand_smiles_id"].to_numpy(), + smiles_column: unique_ligands[smiles_column].to_numpy(), + "mhfp6": minhash_blobs, + } + ) + table = pa.Table.from_pandas(mhfp6_table, preserve_index=False) + metadata = {**(table.schema.metadata or {}), **MHFP6_PARQUET_METADATA} + temporary_path = (output_dir / MHFP6_FINGERPRINT_FILE).with_suffix(".parquet.tmp") + pq.write_table(table.replace_schema_metadata(metadata), temporary_path) + temporary_path.replace(output_dir / MHFP6_FINGERPRINT_FILE) + + +SORT_ORDER = [ + ("similarity", "descending"), + ("query_system", "ascending"), + ("query_ligand_id", "ascending"), + ("target_system", "ascending"), + ("target_ligand_id", "ascending"), +] +INFO_COLUMNS = ( + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + "protein_mapping", + "protein_mapper", +) +_ChainInstanceMapping = str +_ChainPairType = tuple[_ChainInstanceMapping, _ChainInstanceMapping] +_SimilarityScoreDictType = dict[str, float] +_Ligand3DCandidateType = dict[str, str | float | None] +_LigandPairScoreType = dict[str, str | int] +_PocketDataType = tuple[ + dict[str, dict[int, int]], + dict[str, dict[int, Counter[str]]], + int, + int, +] +_PocketPatternInfoType = tuple[str, dict[str, str], bool] +_PocketPairResultType = tuple[ + _SimilarityScoreDictType, + _SimilarityScoreDictType, + dict[str, list[_ChainPairType]], +] +_PocketScoreCacheType = dict[tuple[str, str, str], _PocketPairResultType] +_ProteinScoreResultType = tuple[ + dict[str, list[_ChainPairType]], + _SimilarityScoreDictType, + dict[_ChainPairType, pd.DataFrame], + str, +] + + +def load_ligands_from_index(*, annotation: pd.DataFrame) -> pd.DataFrame: + """Extract post-ingest ligand-similarity inputs from annotation rows.""" + columns = { + "entry_pdb_id": "pdb_id", + "system_id": "system_id", + "ligand_smiles": "ligand_rdkit_canonical_smiles", + "ligand_unique_ccd_code": "ligand_ccd_code", + "ligand_id": "ligand_id", + "ligand_asym_id": "ligand_asym_id", + } + if annotation.empty: + return pd.DataFrame(columns=list(columns.values())) + eligible = annotation["system_type"].eq("holo") & annotation[ + "ligand_is_proper" + ].fillna(False) + ligands = annotation.loc[eligible, list(columns)].rename(columns=columns) + return ( + ligands.dropna(subset=["ligand_id"]) + .drop_duplicates(subset=["ligand_id"]) + .reset_index(drop=True) + .sort_values("ligand_id") + ) + + +def load_ligands_from_annotation_table(*, data_dir: Path) -> pd.DataFrame: + """Load proper holo ligand instances from the collated annotation table.""" + columns = [ + "entry_pdb_id", + "system_id", + "system_type", + "ligand_is_proper", + "ligand_smiles", + "ligand_unique_ccd_code", + "ligand_id", + "ligand_asym_id", + ] + annotation = pd.read_parquet( + data_dir / "index" / "annotation_table.parquet", + columns=columns, + ) + return load_ligands_from_index(annotation=annotation) + + +def annotate_cofactor_similarity( + ligands: pd.DataFrame, + *, + cofactor_smiles: dict[str, str], + threshold: float = 90.0, + radius: int = 2, + nbits: int = 1024, +) -> pd.DataFrame: + """Annotate unique ligand SMILES against CCD cofactor structures.""" + cofactor_fingerprints: list[DataStructs.ExplicitBitVect] = [] + cofactor_codes: list[str] = [] + for code, smiles in sorted(cofactor_smiles.items()): + try: + cofactor_fingerprints.append( + mol2morgan_fp(smiles, radius=radius, nbits=nbits) + ) + cofactor_codes.append(code) + except (TypeError, ValueError): + LOG.warning(f"skipping invalid cofactor SMILES for {code}") + if not cofactor_fingerprints: + raise ValueError("no valid CCD cofactor structures are available") + + result = ligands.copy() + maximum_similarities: list[float] = [] + closest_cofactors: list[str] = [] + total = len(result) + started = perf_counter() + for index, binary_fingerprint in enumerate(result["fingerprint"], start=1): + fingerprint = DataStructs.CreateFromBinaryText(binary_fingerprint) + similarities = DataStructs.BulkTanimotoSimilarity( + fingerprint, cofactor_fingerprints + ) + best_index = int(np.argmax(similarities)) + maximum_similarities.append(float(similarities[best_index] * 100.0)) + closest_cofactors.append(cofactor_codes[best_index]) + if index % 5_000 == 0 or index == total: + elapsed = perf_counter() - started + rate = index / elapsed + LOG.info( + "cofactor similarity progress: " + f"processed={index}/{total} rate={rate:.1f}/s " + f"eta_seconds={(total - index) / rate:.1f}" + ) + result["ligand_max_cofactor_similarity"] = np.asarray( + maximum_similarities, dtype=np.float32 + ) + result["ligand_most_similar_cofactor"] = closest_cofactors + result["ligand_is_cofactor_like"] = ( + result["ligand_max_cofactor_similarity"] >= threshold + ) + return result + + +def compute_ligand_fingerprints( + *, + data_dir: Path, + cofactor_similarity_threshold: float = 90.0, + retain_score_shards: bool = False, +) -> None: + """Fingerprint the unique canonical SMILES in a completed ligand ingest.""" + ligands = load_ligands_from_annotation_table(data_dir=data_dir) + for column in ligands.columns: + LOG.info( + f"compute_ligand_fingerprints: unique {column}={ligands[column].nunique()}" + ) + + smiles_column = "ligand_rdkit_canonical_smiles" + ligands = ligands.dropna(subset=[smiles_column]) + ligands = ligands[ligands[smiles_column].ne("")].copy() + ligands_unique = ( + ligands[[smiles_column]] + .drop_duplicates() + .sort_values(smiles_column) + .reset_index(drop=True) + ) + ligands_unique.insert( + 0, + "ligand_smiles_id", + np.arange(len(ligands_unique), dtype=np.int32), + ) + total = len(ligands_unique) + started = perf_counter() + binary_fingerprints: list[bytes] = [] + for index, smiles in enumerate(ligands_unique[smiles_column], start=1): + fingerprint = mol2morgan_fp( + smiles, + radius=ECFP4_RADIUS, + nbits=ECFP4_NBITS, + ) + binary_fingerprints.append(DataStructs.BitVectToBinaryText(fingerprint)) + if index % 5_000 == 0 or index == total: + elapsed = perf_counter() - started + rate = index / elapsed + LOG.info( + "ligand fingerprint progress: " + f"processed={index}/{total} rate={rate:.1f}/s " + f"eta_seconds={(total - index) / rate:.1f}" + ) + ligands_unique["fingerprint"] = binary_fingerprints + + from plinder.data.annotations.ligand_utils import _get_ccd_smiles, parse_cofactors + + cofactor_codes = parse_cofactors(data_dir) + # RDKit SMILES from the CCD atoms (biotite's bundled bt_info), not the CCD + # ``pdbx_chem_comp_descriptor`` column: same canonicalization as the ligands' + # own ``rdkit_canonical_smiles``, and no ``components.parquet`` dependency. + cofactor_smiles = {} + for code in cofactor_codes: + smi = _get_ccd_smiles(code) + if smi: + cofactor_smiles[code] = smi + missing_cofactors = cofactor_codes.difference(cofactor_smiles) + if missing_cofactors: + LOG.warning( + f"{len(missing_cofactors)} cofactor codes have no CCD SMILES structure" + ) + ligands_unique = annotate_cofactor_similarity( + ligands_unique, + cofactor_smiles=cofactor_smiles, + threshold=cofactor_similarity_threshold, + radius=ECFP4_RADIUS, + nbits=ECFP4_NBITS, + ) + + output_dir = data_dir / "fingerprints" + output_dir.mkdir(exist_ok=True, parents=True) + fingerprint_path = output_dir / "ligands_per_smiles.parquet" + score_basis_columns = [ + "ligand_smiles_id", + smiles_column, + "fingerprint", + ] + score_basis_is_unchanged = False + if fingerprint_path.is_file(): + try: + existing_metadata = pq.read_schema(fingerprint_path).metadata or {} + existing_basis = pd.read_parquet( + fingerprint_path, + columns=score_basis_columns, + ) + score_basis_is_unchanged = all( + existing_metadata.get(key) == value + for key, value in ECFP4_PARQUET_METADATA.items() + ) and existing_basis.equals(ligands_unique[score_basis_columns]) + except (OSError, ValueError): + score_basis_is_unchanged = False + temporary_path = fingerprint_path.with_suffix(".parquet.tmp") + write_ecfp4_fingerprint_table( + ligands_unique, + temporary_path, + ) + temporary_path.replace(fingerprint_path) + + # Occurrence counts and cofactor annotations are always derived anew. + (output_dir / "ligand_similarity_annotations.parquet").unlink(missing_ok=True) + if score_basis_is_unchanged: + LOG.info("ligand fingerprint score basis is unchanged; retaining score shards") + elif not retain_score_shards: + # Fingerprints define both IDs and the node universe, so old scores are + # usable only when the complete ordered score basis is identical. + LOG.info("ligand fingerprint score basis changed; removing score shards") + for path in (data_dir / "ligand_scores").glob("*.parquet"): + path.unlink() + + # MHFP6 shares ECFP4's ligand_smiles_id node universe, so its scores survive + # exactly when that universe is unchanged AND the MinHash parameters (radius, + # permutations, seed) recorded in the sibling table's metadata still match. + mhfp6_path = output_dir / MHFP6_FINGERPRINT_FILE + mhfp6_metadata_unchanged = False + if mhfp6_path.is_file(): + try: + existing_mhfp6_metadata = pq.read_schema(mhfp6_path).metadata or {} + mhfp6_metadata_unchanged = all( + existing_mhfp6_metadata.get(key) == value + for key, value in MHFP6_PARQUET_METADATA.items() + ) + except (OSError, ValueError): + mhfp6_metadata_unchanged = False + write_mhfp6_fingerprints(ligands_unique, output_dir) + if score_basis_is_unchanged and mhfp6_metadata_unchanged: + LOG.info("MHFP6 fingerprint score basis is unchanged; retaining score shards") + elif not retain_score_shards: + LOG.info("MHFP6 fingerprint score basis changed; removing score shards") + for path in (data_dir / MHFP6_SCORES_DIR).glob("*.parquet"): + path.unlink() + + +def ligand_scores( + *, + ligand_ids: list[int], + data_dir: Path, + output_path: Path, + number_id_col: str = "ligand_smiles_id", + minimum_similarity: float = 30.0, +) -> None: + """Write all BulkTanimoto edges above ``minimum_similarity``.""" + fingerprint_path = data_dir / "fingerprints" / "ligands_per_smiles.parquet" + fingerprint_metadata = pq.read_schema(fingerprint_path).metadata or {} + if any( + fingerprint_metadata.get(key) != value + for key, value in ECFP4_PARQUET_METADATA.items() + ): + raise ValueError("ligand fingerprint metadata is not ECFP4/1024") + all_ligands = pd.read_parquet(fingerprint_path) + fingerprints = [ + DataStructs.CreateFromBinaryText(value) for value in all_ligands["fingerprint"] + ] + if len(fingerprints) != len(all_ligands): + raise ValueError("ligands don't match fingerprints") + node_ids = all_ligands[number_id_col].astype(int).tolist() + positions = {node_id: index for index, node_id in enumerate(node_ids)} + missing = sorted(set(ligand_ids).difference(positions)) + if missing: + raise ValueError(f"unknown ligand IDs: {missing[:10]}") + + minimum_fraction = minimum_similarity / 100.0 + rows: list[dict[str, int | float]] = [] + for ligand_id in ligand_ids: + similarities = DataStructs.BulkTanimotoSimilarity( + fingerprints[positions[ligand_id]], fingerprints + ) + rows.extend( + { + "query_ligand_id": ligand_id, + "target_ligand_id": target_id, + "tanimoto_similarity_ecfp4_1024": similarity * 100.0, + } + for target_id, similarity in zip(node_ids, similarities, strict=True) + if similarity >= minimum_fraction + ) + table = pa.Table.from_pylist( + rows, + schema=schemas.TANIMOTO_SCORE_SCHEMA.with_metadata(ECFP4_PARQUET_METADATA), + ) + _atomic_write_parquet(table, output_path) + + +def _load_mhfp6_matrix( + data_dir: Path, *, number_id_col: str +) -> tuple[list[int], NDArray[np.uint32]]: + """Load ligand IDs and their ID-ordered MHFP6 MinHash matrix.""" + fingerprint_path = data_dir / "fingerprints" / MHFP6_FINGERPRINT_FILE + fingerprint_metadata = pq.read_schema(fingerprint_path).metadata or {} + if any( + fingerprint_metadata.get(key) != value + for key, value in MHFP6_PARQUET_METADATA.items() + ): + raise ValueError("ligand fingerprint metadata is not MHFP6/2048") + all_ligands = pd.read_parquet(fingerprint_path) + node_ids = all_ligands[number_id_col].astype(int).tolist() + matrix = np.frombuffer(b"".join(all_ligands["mhfp6"]), dtype=np.uint32).reshape( + len(all_ligands), MHFP6_N_PERMUTATIONS + ) + return node_ids, matrix + + +def mhfp6_ligand_scores( + *, + ligand_ids: list[int], + data_dir: Path, + output_path: Path, + number_id_col: str = "ligand_smiles_id", + minimum_similarity: float = 30.0, +) -> None: + """Write all MHFP6 MinHash-Jaccard edges above ``minimum_similarity``.""" + node_ids, matrix = _load_mhfp6_matrix(data_dir, number_id_col=number_id_col) + positions = {node_id: index for index, node_id in enumerate(node_ids)} + missing = sorted(set(ligand_ids).difference(positions)) + if missing: + raise ValueError(f"unknown ligand IDs: {missing[:10]}") + minimum_fraction = minimum_similarity / 100.0 + rows: list[dict[str, int | float]] = [] + for ligand_id in ligand_ids: + similarities = mhfp6_bulk_jaccard(matrix[positions[ligand_id]], matrix) + for target_id, similarity in zip(node_ids, similarities, strict=True): + if similarity >= minimum_fraction: + rows.append( + { + "query_ligand_id": ligand_id, + "target_ligand_id": target_id, + MHFP6_METRIC: float(similarity) * 100.0, + } + ) + table = pa.Table.from_pylist( + rows, + schema=schemas.MHFP6_SCORE_SCHEMA.with_metadata(MHFP6_PARQUET_METADATA), + ) + _atomic_write_parquet(table, output_path) + + +def build_ligand_similarity_annotations( + *, + unique_ligands: pd.DataFrame, +) -> pd.DataFrame: + """Return public unique-SMILES annotations without fingerprint bytes.""" + return unique_ligands.drop(columns=["fingerprint"]).copy() + + +def _check_self_score_coverage( + score_paths: list[Path], + *, + metric: str, + expected_query_ids: set[int], + label: str, +) -> None: + """Require every fingerprint node to appear as a 100-percent self edge.""" + observed_query_ids: set[int] = set() + for path in score_paths: + self_scores = pd.read_parquet( + path, + columns=["query_ligand_id"], + filters=[(metric, "==", 100.0)], + ) + observed_query_ids.update(self_scores["query_ligand_id"].astype(int)) + if observed_query_ids != expected_query_ids: + missing = sorted(expected_query_ids.difference(observed_query_ids)) + extra = sorted(observed_query_ids.difference(expected_query_ids)) + raise ValueError( + f"{label} score shards do not cover the fingerprint set: " + f"missing={missing[:10]}, extra={extra[:10]}" + ) + + +def fingerprint_basis_sha256( + path: Path, + *, + number_id_col: str, + fingerprint_col: str, +) -> str: + """Hash the ID-ordered fingerprint vectors that define chemical scores.""" + digest = hashlib.sha256() + digest.update(number_id_col.encode()) + digest.update(b"\0") + digest.update(fingerprint_col.encode()) + parquet = pq.ParquetFile(path) + for batch in parquet.iter_batches(columns=[number_id_col, fingerprint_col]): + ids = batch.column(0).to_pylist() + fingerprints = batch.column(1).to_pylist() + for ligand_id, fingerprint in zip(ids, fingerprints, strict=True): + value = bytes(fingerprint) + digest.update(int(ligand_id).to_bytes(8, "little", signed=True)) + digest.update(len(value).to_bytes(8, "little")) + digest.update(value) + return digest.hexdigest() + + +def ligand_score_manifest_payload( + *, + fingerprint_path: Path, + fingerprint_col: str, + metric: str, + minimum_similarity: float, + number_id_col: str, +) -> dict[str, str | float]: + """Describe the exact fingerprint basis and cutoff behind score shards.""" + return { + "metric": metric, + "minimum_similarity": float(minimum_similarity), + "number_id_column": number_id_col, + "fingerprint_column": fingerprint_col, + "fingerprint_basis_sha256": fingerprint_basis_sha256( + fingerprint_path, + number_id_col=number_id_col, + fingerprint_col=fingerprint_col, + ), + } + + +def annotate_ligand_similarity( + *, + data_dir: Path, + minimum_similarity: float = 30.0, + number_id_col: str = "ligand_smiles_id", +) -> Path: + """Write unique-SMILES identifiers and cofactor annotations for the index.""" + fingerprint_dir = data_dir / "fingerprints" + unique_ligands = pd.read_parquet(fingerprint_dir / "ligands_per_smiles.parquet") + score_paths = sorted((data_dir / "ligand_scores").glob("*.parquet")) + if len(unique_ligands) and not score_paths: + raise FileNotFoundError("no BulkTanimoto score shards were generated") + expected_query_ids = set(unique_ligands["ligand_smiles_id"].astype(int)) + _check_self_score_coverage( + score_paths, + metric="tanimoto_similarity_ecfp4_1024", + expected_query_ids=expected_query_ids, + label="BulkTanimoto", + ) + write_json_atomic( + data_dir / "ligand_scores" / LIGAND_SCORE_MANIFEST, + ligand_score_manifest_payload( + fingerprint_path=fingerprint_dir / "ligands_per_smiles.parquet", + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ), + ) + # MHFP6 scoring is opt-in, but once shards exist they must cover the same + # unique-SMILES node universe as the ECFP4 shards. + mhfp6_paths = sorted((data_dir / MHFP6_SCORES_DIR).glob("*.parquet")) + if mhfp6_paths: + _check_self_score_coverage( + mhfp6_paths, + metric=MHFP6_METRIC, + expected_query_ids=expected_query_ids, + label="MHFP6", + ) + write_json_atomic( + data_dir / MHFP6_SCORES_DIR / LIGAND_SCORE_MANIFEST, + ligand_score_manifest_payload( + fingerprint_path=fingerprint_dir / MHFP6_FINGERPRINT_FILE, + fingerprint_col="mhfp6", + metric=MHFP6_METRIC, + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ), + ) + annotations = build_ligand_similarity_annotations( + unique_ligands=unique_ligands, + ) + output_path = fingerprint_dir / "ligand_similarity_annotations.parquet" + _atomic_write_parquet( + pa.Table.from_pandas(annotations, preserve_index=False), output_path + ) + return output_path + + +PHARMACOPHORE_FEATURES = frozenset( + { + "Donor", + "Acceptor", + "NegIonizable", + "PosIonizable", + "ZnBinder", + "Aromatic", + "Hydrophobe", + "LumpedHydrophobe", + } +) +_PharmacophoreFeatures = tuple[Any, ...] +PHARMACOPHORE_FEATURE_TYPE = pa.list_( + pa.struct( + [ + pa.field("family", pa.string()), + pa.field("type", pa.string()), + pa.field("atom_ids", pa.list_(pa.uint32())), + pa.field("weights", pa.list_(pa.float64())), + ] + ) +) +# RDKit ShapeAlign supplies default radii for the usual organic elements but +# raises for coordination metals such as HEM iron. Other elements receive a +# custom periodic-table radius without changing the molecule or canonical SDF. +SHAPE_DEFAULT_ATOMIC_NUMBERS = frozenset({1, 6, 7, 8, 9, 15, 16, 17, 35, 53}) +LIGAND_SHAPE_COMPARABILITY_CACHE_SIZE = 4096 +_LIGAND_SHAPE_COMPARABILITY_CACHE: OrderedDict[str, bool] = OrderedDict() + + +@cache +def _get_feature_scoring_context() -> tuple[Any, dict[str, FeatMaps.FeatMapParams]]: + """Load RDKit's pharmacophore definitions only when shape scoring is used.""" + build_feature_factory = cast(Any, ChemicalFeatures).BuildFeatureFactory + factory = build_feature_factory(str(Path(RDConfig.RDDataDir) / "BaseFeatures.fdef")) + parameters = { + family: FeatMaps.FeatMapParams() for family in factory.GetFeatureFamilies() + } + return factory, parameters + + +def align_molecules( + reference: Chem.Mol, + mobile: Chem.Mol, + max_preiters: int = 100, + max_postiters: int = 100, +) -> tuple[float, float]: + """Shape-align ``mobile`` onto ``reference`` and return shape/color scores.""" + reference_options = _shape_input_options(reference) + mobile_options = _shape_input_options(mobile) + shape, color = rdShapeAlign.AlignMol( + reference, + mobile, + reference_options, + mobile_options, + -1, + -1, + 1.0, + max_preiters, + max_postiters, + ) + return float(shape), float(color) + + +def _shape_input_options(molecule: Chem.Mol) -> Any: + """Supply VdW radii for atoms outside ShapeAlign's default organic set.""" + options = rdShapeAlign.ShapeInputOptions() + periodic_table = Chem.GetPeriodicTable() + options.atomRadii = [ + (atom.GetIdx(), float(periodic_table.GetRvdw(atom.GetAtomicNum()))) + for atom in molecule.GetAtoms() + if atom.GetAtomicNum() not in SHAPE_DEFAULT_ATOMIC_NUMBERS + and atom.GetAtomicNum() > 0 + ] + return options + + +def get_feature_map_score( + mol_1: Chem.Mol, + mol_2: Chem.Mol, + score_mode: int = FeatMaps.FeatMapScoreMode.All, + features_1: Sequence[Any] | None = None, + features_2: Sequence[Any] | None = None, +) -> float: + """Calculate the normalized pharmacophore feature overlap.""" + factory, parameters = _get_feature_scoring_context() + molecules_and_features = ((mol_1, features_1), (mol_2, features_2)) + feature_lists = [ + list(features) + if features is not None + else [ + feature + for feature in factory.GetFeaturesForMol(molecule) + if feature.GetFamily() in PHARMACOPHORE_FEATURES + ] + for molecule, features in molecules_and_features + ] + denominator = min(len(features) for features in feature_lists) + if denominator == 0: + return 0.0 + feature_map_type = cast(Any, FeatMaps.FeatMap) + feature_map = feature_map_type( + feats=feature_lists[0], + weights=[1] * len(feature_lists[0]), + params=parameters, + ) + feature_map.scoreMode = score_mode + return float(feature_map.ScoreFeats(feature_lists[1]) / denominator) + + +def get_sucos_score( + mol_1: Chem.Mol, + mol_2: Chem.Mol, + score_mode: int = FeatMaps.FeatMapScoreMode.All, + features_1: Sequence[Any] | None = None, + features_2: Sequence[Any] | None = None, +) -> float: + """Calculate SuCOS from feature overlap and shape protrusion distance.""" + feature_map_score = float( + np.clip( + get_feature_map_score( + mol_1, + mol_2, + score_mode, + features_1, + features_2, + ), + 0, + 1, + ) + ) + protrude_distance = float( + np.clip( + rdShapeHelpers.ShapeProtrudeDist(mol_1, mol_2, allowReordering=False), + 0, + 1, + ) + ) + return 0.5 * feature_map_score + 0.5 * (1 - protrude_distance) + + +def _pharmacophore_features(molecule: Chem.Mol) -> _PharmacophoreFeatures: + """Detect the pharmacophore features of an unmodified reference ligand.""" + factory, _ = _get_feature_scoring_context() + return tuple( + feature + for feature in factory.GetFeaturesForMol(molecule) + if feature.GetFamily() in PHARMACOPHORE_FEATURES + ) + + +@cache +def _pharmacophore_weights() -> dict[str, tuple[float, ...]]: + """Read the position weights used by the installed RDKit feature factory.""" + result = {} + feature_type = "" + for line in ( + (Path(RDConfig.RDDataDir) / "BaseFeatures.fdef").read_text().splitlines() + ): + fields = line.split() + if fields and fields[0] == "DefineFeature": + feature_type = fields[1] + elif fields and fields[0] == "Weights": + weights = [float(value) for value in fields[1].split(",")] + total = sum(weights) + result[feature_type] = tuple(weight / total for weight in weights) + return result + + +def _pharmacophore_records(features: Sequence[Any]) -> list[dict[str, Any]]: + weights = _pharmacophore_weights() + return [ + { + "family": f.GetFamily(), + "type": f.GetType(), + "atom_ids": list(f.GetAtomIds()), + "weights": list(weights[f.GetType()]), + } + for f in features + ] + + +def ligand_pharmacophore_records( + sdf: bytes, *, label: str +) -> list[dict[str, Any]] | None: + """Detect feature atom memberships and weights once per canonical SDF.""" + molecule = load_sdf_molecule_block(sdf, label=label) + if molecule is None: + return None + molecule = prepare_ligand_for_3d_scoring(molecule) + try: + return _pharmacophore_records(_pharmacophore_features(molecule)) + except Exception as exc: + LOG.warning("pharmacophore detection failed for %s: %s", label, exc) + return None + + +def _aligned_pharmacophore_features( + aligned: Chem.Mol, records: Sequence[dict[str, Any]] +) -> _PharmacophoreFeatures: + """Locate cached feature definitions directly on the aligned atom coordinates.""" + coordinates = aligned.GetConformer().GetPositions() + return tuple( + ChemicalFeatures.FreeChemicalFeature( + record["family"], + record["type"], + Geometry.Point3D( + *( + coordinates[record["atom_ids"]] + * np.asarray(record["weights"])[:, None] + ).sum(axis=0) + ), + ) + for record in records + ) + + +def _prepare_unsanitized_sdf_molecule(molecule: Chem.Mol, *, label: str) -> Chem.Mol: + """Prepare a permissively parsed molecule without rejecting bad valence.""" + try: + molecule.UpdatePropertyCache(strict=False) + except Exception as exc: + LOG.debug("property-cache update failed for %s: %s", label, exc) + return molecule + sanitize_ops = ( + Chem.SanitizeFlags.SANITIZE_ALL ^ Chem.SanitizeFlags.SANITIZE_PROPERTIES + ) + try: + failed_operation = Chem.SanitizeMol( + molecule, + sanitizeOps=sanitize_ops, + catchErrors=True, + ) + except Exception as exc: + LOG.debug("partial sanitization failed for %s: %s", label, exc) + else: + if failed_operation != Chem.SanitizeFlags.SANITIZE_NONE: + LOG.debug( + "partial sanitization stopped at operation %s for %s", + failed_operation, + label, + ) + return molecule + + +def load_sdf_molecule(sdf_file: Path) -> Chem.Mol | None: + """Load one SDF, falling back to permissive parsing for bad valence.""" + try: + with rdBase.BlockLogs(): + molecule = Chem.MolFromMolFile(str(sdf_file)) + except Exception: + molecule = None + if molecule is None: + try: + with rdBase.BlockLogs(): + molecule = Chem.MolFromMolFile( + str(sdf_file), sanitize=False, strictParsing=False + ) + except Exception as exc: + LOG.warning("failed loading ligand SDF %s: %s", sdf_file, exc) + return None + if molecule is not None: + molecule = _prepare_unsanitized_sdf_molecule(molecule, label=str(sdf_file)) + if molecule is None or molecule.GetNumConformers() == 0: + return None + return molecule + + +def load_sdf_molecule_block(sdf: bytes, *, label: str) -> Chem.Mol | None: + """Load one packed SDF record, with a permissive bad-valence fallback.""" + try: + block = sdf.decode("utf-8") + except (AttributeError, UnicodeDecodeError) as exc: + LOG.warning("failed decoding packed ligand SDF %s: %s", label, exc) + return None + try: + with rdBase.BlockLogs(): + molecule = Chem.MolFromMolBlock(block) + except Exception: + molecule = None + if molecule is None: + try: + with rdBase.BlockLogs(): + molecule = Chem.MolFromMolBlock( + block, sanitize=False, strictParsing=False + ) + except Exception as exc: + LOG.warning("failed loading packed ligand SDF %s: %s", label, exc) + return None + if molecule is not None: + molecule = _prepare_unsanitized_sdf_molecule(molecule, label=label) + if molecule is None or molecule.GetNumConformers() == 0: + return None + return molecule + + +def prepare_ligand_for_3d_scoring(molecule: Chem.Mol) -> Chem.Mol | None: + """Clone a ligand after checking that it contains an explicit heavy atom.""" + if not any(atom.GetAtomicNum() > 1 for atom in molecule.GetAtoms()): + return None + return Chem.Mol(molecule) + + +def canonical_ligand_sdf_path(data_dir: Path, *, pdb_id: str, asym_id: str) -> Path: + """Return the canonical ASU SDF path for one ligand occurrence.""" + return ( + data_dir + / "raw_entries" + / pdb_id[-3:-1] + / pdb_id + / "ligand_files" + / f"{asym_id}.sdf" + ) + + +def is_ligand_shape_comparable(sdf_file: Path) -> bool: + """Test whether one canonical SDF supports shape, color, and SuCOS scoring.""" + molecule = load_sdf_molecule(sdf_file) + if molecule is None: + return False + prepared = prepare_ligand_for_3d_scoring(molecule) + if prepared is None: + return False + positions = prepared.GetConformer().GetPositions() + if not np.isfinite(positions).all(): + LOG.warning(f"ligand SDF has non-finite coordinates ({sdf_file})") + return False + + # Capability depends on the sanitized molecular graph, while each ASU copy + # differs only in its coordinates. Loading every SDF above still validates + # its conformer; reusing a successful graph-level probe avoids repeatedly + # self-aligning large repeated ligands (e.g. symmetry-related oligos). + try: + cache_key = Chem.MolToSmiles( + prepared, + canonical=True, + isomericSmiles=True, + ) + except Exception: + cache_key = None + if cache_key is not None and cache_key in _LIGAND_SHAPE_COMPARABILITY_CACHE: + _LIGAND_SHAPE_COMPARABILITY_CACHE.move_to_end(cache_key) + return _LIGAND_SHAPE_COMPARABILITY_CACHE[cache_key] + + reference = Chem.Mol(prepared) + mobile = Chem.Mol(prepared) + try: + shape, color = align_molecules(reference, mobile) + sucos = get_sucos_score(reference, mobile) + except Exception as exc: + LOG.warning(f"ligand SDF is not shape-comparable ({sdf_file}): {exc}") + return False + comparable = all(np.isfinite(value) for value in (shape, color, sucos)) + if comparable and cache_key is not None: + _LIGAND_SHAPE_COMPARABILITY_CACHE[cache_key] = True + _LIGAND_SHAPE_COMPARABILITY_CACHE.move_to_end(cache_key) + while ( + len(_LIGAND_SHAPE_COMPARABILITY_CACHE) + > LIGAND_SHAPE_COMPARABILITY_CACHE_SIZE + ): + _LIGAND_SHAPE_COMPARABILITY_CACHE.popitem(last=False) + return comparable + + +def annotate_ligand_3d_score_ability( + ligands: pd.DataFrame, *, data_dir: Path +) -> pd.DataFrame: + """Annotate each ligand occurrence using its canonical ASU conformation.""" + required = {"pdb_id", "ligand_asym_id"} + missing = required.difference(ligands.columns) + if missing: + raise ValueError(f"missing ligand SDF identifiers: {sorted(missing)}") + result = ligands.copy() + comparability_by_sdf: dict[Path, bool] = {} + comparabilities = [] + for pdb_id, asym_id in result[["pdb_id", "ligand_asym_id"]].itertuples( + index=False, name=None + ): + sdf_file = canonical_ligand_sdf_path( + data_dir, + pdb_id=str(pdb_id), + asym_id=str(asym_id), + ) + if sdf_file not in comparability_by_sdf: + comparability_by_sdf[sdf_file] = is_ligand_shape_comparable(sdf_file) + comparabilities.append(comparability_by_sdf[sdf_file]) + result["ligand_is_shape_comparable"] = pd.array(comparabilities, dtype="boolean") + return result + + +def get_sequence_similarity(seq_str1: str, seq_str2: str) -> tuple[float, float]: + """ + Calculate the protein similarity score of an alignment. + + If the alignment contains more than two protein sequences, + all pairwise scores are counted. + + Parameters + ---------- + seq_str1 : str + First protein sequence + seq_str2 : str + Second protein sequence + + Returns + ------- + tuple[float, float] + Sequence identity and sequence similarity score. + """ + # Keep the established scoring semantics: remove gaps independently before + # comparing positions, and map J/U/O to their ProteinSequence equivalents. + # A byte lookup avoids constructing Biotite sequence/alignment objects for + # every search hit, which dominates mapping time for dense query chains. + s1 = seq_str1.translate(_NON_CANONICAL_AA).replace("-", "").encode("ascii") + s2 = seq_str2.translate(_NON_CANONICAL_AA).replace("-", "").encode("ascii") + if not s1 or len(s1) != len(s2): + raise ValueError("aligned sequences must have equal non-zero lengths") + codes1 = np.frombuffer(s1, dtype=np.uint8) + codes2 = np.frombuffer(s2, dtype=np.uint8) + if not np.all(_VALID_PROTEIN_AA[codes1]) or not np.all(_VALID_PROTEIN_AA[codes2]): + raise ValueError("aligned sequence contains an unsupported residue") + identity = float(np.mean(codes1 == codes2)) + similarity = float(np.mean(_SIMILAR_PROTEIN_AA[codes1, codes2])) + return identity, similarity + + +def get_sequence_similarity_helper(seq_str1: str, seq_str2: str) -> float: + try: + return get_sequence_similarity(seq_str1, seq_str2)[1] + except Exception: + return 0 + + +def _alignment_search_command( + *, + aln_type: str, + query_db: Path, + target_db: Path, + search_db: Path, + tmp_dir: Path, + alignment_config: FoldseekConfig | MMSeqsConfig, + threads: int, + expand_exact_clusters: bool = False, +) -> list[str]: + """Build a representative-target search from the configured filters.""" + command = [ + aln_type, + "search", + str(query_db), + str(target_db), + str(search_db), + str(tmp_dir), + "-a", + "-e", + f"{alignment_config.evalue}", + "-s", + f"{alignment_config.sensitivity}", + "--max-seqs", + f"{alignment_config.max_seqs}", + "-c", + f"{alignment_config.coverage}", + "--cov-mode", + "2", + "--min-seq-id", + f"{alignment_config.min_seq_id}", + ] + if aln_type == "mmseqs": + if not isinstance(alignment_config, MMSeqsConfig): + raise TypeError("mmseqs search requires MMSeqsConfig") + if expand_exact_clusters: + raise ValueError("MMseqs cluster expansion is a separate workflow") + elif aln_type == "foldseek": + if not isinstance(alignment_config, FoldseekConfig): + raise TypeError("foldseek search requires FoldseekConfig") + command.extend(["--sort-by-structure-bits", "0"]) + if expand_exact_clusters: + command.extend(["--cluster-search", "1"]) + else: + raise ValueError(f"unsupported alignment type: {aln_type}") + command.extend(["--threads", str(threads)]) + return command + + +def run_alignment( + aln_type: str, + query_db: Path, + target_db: Path, + search_target_db: Path, + search_db: Path, + aln_file: Path, + alignment_config: FoldseekConfig | MMSeqsConfig, + cluster_alignment_db: Path | None = None, + tmp_dir: Path = Path.cwd() / "tmp", + remove_tmp: bool = True, + threads: int = 1, + include_target_pdb_id: bool = True, + query_ids_only: bool = False, + id_column: str = "query", +) -> set[str] | None: + if id_column not in {"query", "target"}: + raise ValueError(f"unsupported alignment ID column: {id_column}") + + def remove_search_results() -> None: + for filename in search_db.parent.glob(f"{search_db.name}*"): + if filename.is_dir(): + shutil.rmtree(filename) + elif filename.is_file(): + filename.unlink() + + # A failed search may leave a partial result DB. Always start this + # scratch-scoped operation from a clean prefix so Slurm retries work. + remove_search_results() + + expand_mmseqs_clusters = aln_type == "mmseqs" and cluster_alignment_db is not None + representative_result = ( + search_db.parent / f"{search_db.name}_representatives" + if expand_mmseqs_clusters + else search_db + ) + search_commands = _alignment_search_command( + aln_type=aln_type, + query_db=query_db, + target_db=search_target_db, + search_db=representative_result, + tmp_dir=tmp_dir, + alignment_config=alignment_config, + threads=threads, + expand_exact_clusters=( + aln_type == "foldseek" and search_target_db != target_db + ), + ) + format_output = ( + id_column + if query_ids_only + else ( + "query,target,qlen,fident,alnlen,qstart,qend,tstart,tend,evalue,bits," + "qcov,tcov,cigar,qaln,taln" + ) + ) + if aln_type == "foldseek" and not query_ids_only: + format_output += ",lddt" + subprocess.check_call(search_commands, stdout=subprocess.DEVNULL) + if expand_mmseqs_clusters: + assert cluster_alignment_db is not None + expanded_result = search_db.parent / f"{search_db.name}_expanded" + subprocess.check_call( + [ + "mmseqs", + "expandaln", + str(query_db), + str(target_db), + str(representative_result), + str(cluster_alignment_db), + str(expanded_result), + "--expansion-mode", + "0", + "--threads", + str(threads), + ], + stdout=subprocess.DEVNULL, + ) + # Re-align expanded members so scores and E-values are calculated for + # the full target DB rather than copied from its representatives. + subprocess.check_call( + [ + "mmseqs", + "align", + str(query_db), + str(target_db), + str(expanded_result), + str(search_db), + "-a", + "-e", + f"{alignment_config.evalue}", + "-c", + f"{alignment_config.coverage}", + "--cov-mode", + "2", + "--min-seq-id", + f"{alignment_config.min_seq_id}", + "--threads", + str(threads), + ], + stdout=subprocess.DEVNULL, + ) + + # Foldseek's cluster-search DB contains the expanded member records needed + # by convertalis, so a portable search bundle need not also ship full_db. + conversion_target_db = search_target_db if aln_type == "foldseek" else target_db + convert_commands = [ + aln_type, + "convertalis", + str(query_db), + str(conversion_target_db), + str(search_db), + str(aln_file.with_suffix(".tsv")), + "--format-mode", + "4", + "--format-output", + format_output, + "--threads", + str(threads), + ] + subprocess.check_call(convert_commands, stdout=subprocess.DEVNULL) + + query_ids = None + if query_ids_only: + with aln_file.with_suffix(".tsv").open() as handle: + query_ids = {line.strip() for line in handle if line.strip()} + query_ids.discard(id_column) + else: + _stream_alignment_tsv_to_dataset( + aln_file.with_suffix(".tsv"), + aln_file.with_suffix(".parquet"), + aln_type=aln_type, + include_target_pdb_id=include_target_pdb_id, + ) + + # Cleanup + if remove_tmp and tmp_dir.exists(): + shutil.rmtree(tmp_dir) + aln_file.with_suffix(".tsv").unlink() + remove_search_results() + return query_ids + + +def _pdb_ids_from_alignment_identifiers(identifiers: Any) -> Any: + """Extract four-character PDB IDs without a Python loop over Arrow rows.""" + without_foldseek_prefix = pc.replace_substring( + identifiers, + pattern="pdb_0000", + replacement="", + ) + return pc.utf8_slice_codeunits(without_foldseek_prefix, start=0, stop=4) + + +def _raw_alignment_schema(aln_type: str) -> pa.Schema: + fields = [ + pa.field("query", pa.string()), + pa.field("target", pa.string()), + pa.field("qlen", pa.int64()), + pa.field("fident", pa.float64()), + pa.field("alnlen", pa.int64()), + pa.field("qstart", pa.int64()), + pa.field("qend", pa.int64()), + pa.field("tstart", pa.int64()), + pa.field("tend", pa.int64()), + pa.field("evalue", pa.float64()), + pa.field("bits", pa.int64()), + pa.field("qcov", pa.float64()), + pa.field("tcov", pa.float64()), + pa.field("cigar", pa.string()), + pa.field("qaln", pa.string()), + pa.field("taln", pa.string()), + ] + if aln_type == "foldseek": + fields.append(pa.field("lddt", pa.float64())) + elif aln_type != "mmseqs": + raise ValueError(f"unknown alignment type: {aln_type}") + fields.append(pa.field("target_pdb_id", pa.string())) + return pa.schema(fields) + + +def _stream_alignment_tsv_to_dataset( + tsv_path: Path, + dataset_path: Path, + *, + aln_type: str, + include_target_pdb_id: bool, +) -> None: + """Convert an alignment TSV without holding the full search batch in memory.""" + if dataset_path.exists(): + shutil.rmtree(dataset_path) + reader = csv.open_csv( + tsv_path, + parse_options=csv.ParseOptions(delimiter="\t"), + read_options=csv.ReadOptions(block_size=16 * 1024 * 1024), + ) + wrote_batch = False + for batch_index, batch in enumerate(reader): + wrote_batch = True + table = pyarrow.Table.from_batches([batch]) + table = table.append_column( + "query_pdb_id", + _pdb_ids_from_alignment_identifiers(table["query"]), + ) + if include_target_pdb_id: + table = table.append_column( + "target_pdb_id", + _pdb_ids_from_alignment_identifiers(table["target"]), + ) + pq.write_to_dataset( + table, + dataset_path, + partition_cols=["query_pdb_id"], + basename_template=f"batch-{batch_index}-{{i}}.parquet", + ) + if not wrote_batch: + schema = _raw_alignment_schema(aln_type) + if not include_target_pdb_id: + schema = pa.schema( + field for field in schema if field.name != "target_pdb_id" + ) + dataset_path.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist([], schema=schema), + dataset_path / "empty.parquet", + ) + + +def combine_scores( + q_t_scores: _SimilarityScoreDictType, + q_t_mappings: dict[str, list[_ChainPairType]], + protein_chain_mapper: str = "", +) -> dict[str, str | float]: + q_t_scores_combined: dict[str, str | float] = {} + for s in SCORE_NAMES: + for suffix in ["_max", "_weighted_max", "_weighted_sum", ""]: + if ( + f"{s}_foldseek{suffix}" not in q_t_scores + and f"{s}_mmseqs{suffix}" not in q_t_scores + ): + continue + s1, s2 = ( + float(q_t_scores.get(f"{s}_foldseek{suffix}", 0)), + float(q_t_scores.get(f"{s}_mmseqs{suffix}", 0)), + ) + source = "foldseek" + if np.abs(s1 - s2) < 1e-6: + q_t_scores_combined[f"{s}{suffix}"] = s1 + q_t_scores_combined[f"{s}{suffix}_source"] = "both" + else: + index = np.argmax([s1, s2]) + q_t_scores_combined[f"{s}{suffix}"] = [s1, s2][index] + source = ["foldseek", "mmseqs"][index] + q_t_scores_combined[f"{s}{suffix}_source"] = source + source_name = "mmseqs" if source == "mmseqs" else "foldseek" + n = f"{s}_{source_name}{suffix}" + if n in q_t_mappings: + q_t_scores_combined[f"{s}{suffix}_mapping"] = _format_chain_mapping( + q_t_mappings[n] + ) + if protein_chain_mapper != "": + q_t_scores_combined["protein_mapping"] = _format_chain_mapping( + q_t_mappings.get(f"{protein_chain_mapper}_weighted_sum", []) + ) + q_t_scores_combined["protein_mapper"] = ( + "foldseek" if "lddt" in protein_chain_mapper else "mmseqs" + ) + return q_t_scores_combined + + +def _format_chain_mapping(mapping: list[_ChainPairType]) -> str: + return ";".join( + f"{query}:{target}" if target else query for query, target in mapping + ) + + +@dataclass +class Scorer: + entries: dict[str, EntryView] + source_to_full_db_file: dict[str, Path] + db_dir: Path + scores_dir: Path + alignment_chain_lookup: Path | None = None + ligand_sdf_resolver: Callable[[LigandView], Path | None] | None = field( + default=None, repr=False + ) + foldseek_config: FoldseekConfig = field(default_factory=FoldseekConfig) + mmseqs_config: MMSeqsConfig = field(default_factory=MMSeqsConfig) + protein_chain_mappers: list[str] = field( + default_factory=lambda: [ + "protein_lddt_qcov_foldseek", + "protein_fident_qcov_mmseqs", + ] + ) + # default minimum threshold for every metric BEFORE scaling to 100 + minimum_threshold: float = 0.0 + # optional custom minimum threshold for each metric BEFORE scaling to 100 + minimum_thresholds: dict[str, float] = field(default_factory=dict) + max_query_protein_chains: int = 30 + max_query_proper_ligand_chains: int = 30 + shape_score_threads: int = 1 + include_pli_fident: bool = False + _ligand_mol_cache: dict[tuple[str, str], Chem.Mol | None] = field( + default_factory=dict, init=False, repr=False + ) + _ligand_shape_score_cache: dict[ + tuple[tuple[str, str], tuple[str, str]], _SimilarityScoreDictType + ] = field(default_factory=dict, init=False, repr=False) + _ligand_reference_feature_cache: dict[ + tuple[str, str], _PharmacophoreFeatures | None + ] = field(default_factory=dict, init=False, repr=False) + _ligand_feature_records: dict[tuple[str, str], list[dict[str, Any]] | None] = field( + default_factory=dict, init=False, repr=False + ) + _ligand_sdf_block_cache: dict[tuple[str, str], bytes] = field( + default_factory=dict, init=False, repr=False + ) + _loaded_ligand_archive_entries: set[str] = field( + default_factory=set, init=False, repr=False + ) + _ligand_pocket_data_cache: dict[str, _PocketDataType] = field( + default_factory=dict, init=False, repr=False + ) + _pocket_pattern_info_cache: dict[str, _PocketPatternInfoType] = field( + default_factory=dict, init=False, repr=False + ) + _pocket_alignment_row_cache: dict[ + int, + tuple[pd.DataFrame, dict[tuple[str, str, str], list[dict[str, Any]]]], + ] = field(default_factory=dict, init=False, repr=False) + _pocket_alignment_inputs: dict[bytes, dict[str, Any]] = field( + default_factory=dict, init=False, repr=False + ) + _aligned_query_pockets: dict[ + tuple[bytes, tuple[int, ...]], tuple[tuple[int, int, bool], ...] + ] = field(default_factory=dict, init=False, repr=False) + _pocket_chain_matches: dict[ + tuple[str, tuple[bytes, ...], tuple[int, ...], tuple[int, ...]], + tuple[tuple[float, float, float, float], dict[str, Any]] | None, + ] = field(default_factory=dict, init=False, repr=False) + _protein_score_cache: dict[ + tuple[str, str, tuple[str, ...], tuple[str, ...]], _ProteinScoreResultType + ] = field(default_factory=dict, init=False, repr=False) + + def __post_init__(self) -> None: + if self.shape_score_threads < 1: + raise ValueError("shape_score_threads must be positive") + if self.max_query_protein_chains < 1 or self.max_query_proper_ligand_chains < 1: + raise ValueError("scoring system chain limits must be positive") + self.db_dir.mkdir(exist_ok=True, parents=True) + self.scores_dir.mkdir(exist_ok=True, parents=True) + + def system_is_query_scoreable(self, system: SystemView) -> bool: + """Return whether a holo system is small enough to score as a query.""" + proper_ligand_count = sum( + ligand.is_proper for ligand in system.ligands.values() + ) + return ( + system.system_type == "holo" + and 0 < len(system.protein_chains_asym_id) <= self.max_query_protein_chains + and 0 < proper_ligand_count <= self.max_query_proper_ligand_chains + ) + + @staticmethod + def system_is_target_scoreable(system: SystemView) -> bool: + """Return whether a system may contribute scores as a target. + + Query limits exist to bound the work initiated by an entry. Applying + them to targets as well would remove large systems from the score graph + entirely, so every protein-containing holo system remains available as + a target. Only proper ligands are emitted later by + :meth:`get_scores_holo`. + """ + return system.system_type == "holo" and bool(system.protein_chains_asym_id) + + def resolve_ligand_sdf(self, data_dir: Path, ligand: LigandView) -> Path | None: + """Resolve the canonical ASU ligand SDF for a ligand annotation.""" + candidates = [ + canonical_ligand_sdf_path( + data_dir, + pdb_id=ligand.pdb_id, + asym_id=ligand.asym_id, + ), + data_dir + / "ligand_archives" + / ligand.pdb_id + / "ligand_files" + / f"{ligand.asym_id}.sdf", + ] + return next((path for path in candidates if path.is_file()), None) + + def _get_ligand_mol(self, data_dir: Path, ligand: LigandView) -> Chem.Mol | None: + cache_key = (ligand.pdb_id, ligand.asym_id) + if cache_key not in self._ligand_mol_cache: + packed = self._ligand_sdf_block_cache.pop(cache_key, None) + if packed is not None: + molecule = load_sdf_molecule_block( + packed, label=f"{ligand.pdb_id}/{ligand.asym_id}" + ) + self._ligand_mol_cache[cache_key] = ( + prepare_ligand_for_3d_scoring(molecule) + if molecule is not None + else None + ) + return self._ligand_mol_cache[cache_key] + if self.ligand_sdf_resolver is None: + sdf_file = self.resolve_ligand_sdf(data_dir, ligand) + else: + sdf_file = self.ligand_sdf_resolver(ligand) + if sdf_file is None: + LOG.warning( + f"no ligand SDF found for {ligand.id} (canonical key={cache_key})" + ) + self._ligand_mol_cache[cache_key] = None + else: + molecule = load_sdf_molecule(sdf_file) + self._ligand_mol_cache[cache_key] = ( + prepare_ligand_for_3d_scoring(molecule) + if molecule is not None + else None + ) + return self._ligand_mol_cache[cache_key] + + def _preload_packed_ligand_sdfs( + self, + data_dir: Path, + ligands: Sequence[LigandView], + *, + requested_entries_only: bool = False, + ) -> None: + """Bulk-read packed canonical SDFs once per requested PDB entry.""" + if self.ligand_sdf_resolver is not None: + return + requested_shards: set[str] = set() + for ligand in ligands: + cache_key = (ligand.pdb_id, ligand.asym_id) + if ( + cache_key not in self._ligand_mol_cache + and ligand.pdb_id not in self._loaded_ligand_archive_entries + ): + requested_shards.add(ligand.pdb_id[1:3]) + + archive_root = data_dir / "ligand_archives" + for shard in sorted(requested_shards): + archive = archive_root / f"{shard}.parquet" + if not archive.is_file(): + continue + requested_pdb_ids = sorted( + { + ligand.pdb_id + for ligand in ligands + if ligand.pdb_id[1:3] == shard + and ligand.pdb_id not in self._loaded_ligand_archive_entries + } + ) + # A shard is deliberately small (roughly one hundred PDB entries) + # and normally one Parquet row group. Reading it once avoids + # repeating the same NFS page read for later queries in this job. + columns = ["pdb_id", "ligand_asym_id", "sdf"] + if "pharmacophore_features" in pq.read_schema(archive).names: + columns.append("pharmacophore_features") + table = pq.read_table( + archive, + columns=columns, + filters=( + [("pdb_id", "in", requested_pdb_ids)] + if requested_entries_only + else None + ), + use_threads=True, + ) + for pdb_id, asym_id, sdf in zip( + table["pdb_id"].to_pylist(), + table["ligand_asym_id"].to_pylist(), + table["sdf"].to_pylist(), + ): + self._ligand_sdf_block_cache[(str(pdb_id), str(asym_id))] = sdf + if "pharmacophore_features" in table.column_names: + for row in table.select( + ["pdb_id", "ligand_asym_id", "pharmacophore_features"] + ).to_pylist(): + records = row["pharmacophore_features"] + self._ligand_feature_records[ + (row["pdb_id"], row["ligand_asym_id"]) + ] = records + self._loaded_ligand_archive_entries.update( + str(pdb_id) for pdb_id in table["pdb_id"].to_pylist() + ) + + def _get_ligand_reference_features( + self, data_dir: Path, ligand: LigandView + ) -> _PharmacophoreFeatures | None: + """Cache pharmacophore features for an unmodified reference ligand.""" + cache_key = (ligand.pdb_id, ligand.asym_id) + if cache_key not in self._ligand_reference_feature_cache: + molecule = self._get_ligand_mol(data_dir, ligand) + if cache_key in self._ligand_feature_records: + records = self._ligand_feature_records[cache_key] + features = ( + _aligned_pharmacophore_features(molecule, records) + if molecule is not None and records is not None + else None + ) + else: + features = ( + _pharmacophore_features(molecule) if molecule is not None else None + ) + self._ligand_feature_records[cache_key] = ( + _pharmacophore_records(features) if features is not None else None + ) + self._ligand_reference_feature_cache[cache_key] = features + return self._ligand_reference_feature_cache[cache_key] + + def get_ligand_pair_shape_scores( + self, + data_dir: Path, + query_ligand: LigandView, + target_ligand: LigandView, + pocket_qcov: float, + ) -> _SimilarityScoreDictType: + """Shape-score one ligand pair after the pocket-coverage gate.""" + if not np.isfinite(pocket_qcov) or pocket_qcov <= 0: + return {} + if ( + query_ligand.is_shape_comparable is False + or target_ligand.is_shape_comparable is False + ): + return {} + + query_key = (query_ligand.pdb_id, query_ligand.asym_id) + target_key = (target_ligand.pdb_id, target_ligand.asym_id) + cache_key = (query_key, target_key) + if cache_key not in self._ligand_shape_score_cache: + query_mol = self._get_ligand_mol(data_dir, query_ligand) + target_mol = self._get_ligand_mol(data_dir, target_ligand) + query_features = self._get_ligand_reference_features(data_dir, query_ligand) + target_features = self._get_ligand_reference_features( + data_dir, target_ligand + ) + base_scores: _SimilarityScoreDictType = {} + if ( + query_mol is not None + and target_mol is not None + and query_features is not None + and target_features is not None + ): + # ShapeAlign mutates the mobile conformer. Clone the cached + # canonical ASU molecules once for this directed ligand pair, + # then reuse its immutable scores across every system in which + # those ligand instances occur. + query_aligned = Chem.Mol(query_mol) + target_aligned = Chem.Mol(target_mol) + try: + shape, color = align_molecules(query_aligned, target_aligned) + except Exception as exc: + LOG.warning( + "shape alignment failed for " + f"{query_ligand.id} to {target_ligand.id}: {exc}" + ) + else: + if all(np.isfinite(value) for value in (shape, color)): + base_scores.update( + { + "shape": float(np.clip(shape, 0, 1)), + "color": float(np.clip(color, 0, 1)), + } + ) + try: + sucos_shape = get_sucos_score( + query_aligned, + target_aligned, + FeatMaps.FeatMapScoreMode.All, + query_features, + _aligned_pharmacophore_features( + target_aligned, + cast( + list[dict[str, Any]], + self._ligand_feature_records[target_key], + ), + ), + ) + except Exception as exc: + LOG.warning( + "SuCOS calculation failed for " + f"{query_ligand.id} to {target_ligand.id}: {exc}" + ) + else: + if np.isfinite(sucos_shape): + base_scores["sucos_shape"] = sucos_shape + else: + LOG.warning( + "SuCOS calculation returned a non-finite " + f"score for {query_ligand.id} to " + f"{target_ligand.id}" + ) + else: + LOG.warning( + "shape alignment returned non-finite scores for " + f"{query_ligand.id} to {target_ligand.id}" + ) + self._ligand_shape_score_cache[cache_key] = base_scores + + scores = dict(self._ligand_shape_score_cache[cache_key]) + if "sucos_shape" in scores: + scores["sucos_shape_pocket_qcov"] = scores["sucos_shape"] * pocket_qcov + return scores + + def score_canonical_ligand_pairs( + self, + data_dir: Path, + pairs: pd.DataFrame, + ) -> pd.DataFrame: + """Calculate base 3D metrics once for each canonical directed pair.""" + pair_columns = [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + if pairs.empty: + return pd.DataFrame(columns=schemas.LIGAND_3D_SCORE_SCHEMA.names) + missing = sorted(set(pair_columns).difference(pairs.columns)) + if missing: + raise ValueError(f"ligand 3D pair table is missing columns {missing}") + pair_frame = pairs[pair_columns].drop_duplicates(ignore_index=True) + ligand_views: dict[tuple[str, str], LigandView] = {} + + def ligand_view(pdb_id: str, asym_id: str) -> LigandView: + key = (pdb_id, asym_id) + if key not in ligand_views: + ligand_views[key] = LigandView( + id=f"{pdb_id}__canonical__{asym_id}", + pdb_id=pdb_id, + system_id="", + instance_chain=f"0.{asym_id}", + asym_id=asym_id, + is_proper=True, + is_shape_comparable=True, + protein_chains_asym_id=[], + num_pocket_residues=0, + num_interactions=0, + num_unique_interactions=0, + ) + return ligand_views[key] + + work: list[tuple[LigandView, LigandView]] = [ + ( + ligand_view(str(row.query_entry), str(row.query_ligand_asym_id)), + ligand_view(str(row.target_entry), str(row.target_ligand_asym_id)), + ) + for row in pair_frame.itertuples(index=False) + ] + self._preload_packed_ligand_sdfs( + data_dir, + list(ligand_views.values()), + requested_entries_only=True, + ) + + def load_ligand(ligand: LigandView) -> Chem.Mol | None: + return self._get_ligand_mol(data_dir, ligand) + + def score_pair(pair: tuple[LigandView, LigandView]) -> dict[str, float]: + return self.get_ligand_pair_shape_scores( + data_dir, pair[0], pair[1], pocket_qcov=1.0 + ) + + with ThreadPoolExecutor(max_workers=self.shape_score_threads) as executor: + list(executor.map(load_ligand, ligand_views.values())) + for ligand in ligand_views.values(): + self._get_ligand_reference_features(data_dir, ligand) + scores = list(executor.map(score_pair, work)) + records = [] + for pair, score in zip(pair_frame.itertuples(index=False), scores): + records.append( + { + **{column: getattr(pair, column) for column in pair_columns}, + "shape": score.get("shape"), + "color": score.get("color"), + "sucos_shape": score.get("sucos_shape"), + } + ) + return pd.DataFrame.from_records( + records, columns=schemas.LIGAND_3D_SCORE_SCHEMA.names + ) + + def make_dbs(self) -> None: + databases.make_sub_dbs(self.db_dir, self.source_to_full_db_file, self.entries) + + def get_config( + self, search_db: str, aln_type: str + ) -> FoldseekConfig | MMSeqsConfig: + config: FoldseekConfig | MMSeqsConfig + if aln_type == "foldseek": + config = replace(self.foldseek_config) + else: + config = replace(self.mmseqs_config) + if search_db in {"apo", "interface_apo"}: + config.coverage = APO_SEARCH_COVERAGE + config.min_seq_id = APO_SEARCH_MIN_SEQ_ID + elif search_db == "pred": + config.coverage = 0.9 + config.min_seq_id = 0.9 + return config + + def run_alignments( + self, + entry_ids: list[str], + search_db: str, + output_folder: Path, + overwrite: bool = False, + threads: int = 1, + alignment_types: Sequence[str] | None = None, + query_chain_auth_ids: abc.Mapping[str, abc.Collection[str]] | None = None, + output_metadata_by_entry: ( + abc.Mapping[str, abc.Mapping[bytes, bytes]] | None + ) = None, + target_database_dir: Path | None = None, + query_database_dir: Path | None = None, + result_database_dir: Path | None = None, + write_empty_results: bool = True, + ) -> set[str]: + """Search selected entries and return those with at least one hit. + + The optional database roots let update jobs search the current query + database against a small changed-target database without touching the + release's existing raw alignments. + """ + output_folder.mkdir(exist_ok=True) + failures: list[str] = [] + hit_entries: set[str] = set() + selected_alignment_types = list(alignment_types or ["mmseqs", "foldseek"]) + unsupported = sorted(set(selected_alignment_types) - {"foldseek", "mmseqs"}) + if unsupported: + raise ValueError(f"unsupported alignment types: {unsupported}") + for aln_type in selected_alignment_types: + sub_db = output_folder / search_db / aln_type + sub_db.mkdir(exist_ok=True, parents=True) + if query_chain_auth_ids is None: + db_ids = databases.get_db_ids( + self.entries, "holo", aln_type, entry_ids=entry_ids + ) + elif aln_type == "foldseek": + db_ids = { + f"pdb_0000{entry_id}_xyz-enrich_{auth_id}" + for entry_id in entry_ids + for auth_id in query_chain_auth_ids.get(entry_id, ()) + } + else: + db_ids = { + f"{entry_id}_{auth_id}" + for entry_id in entry_ids + for auth_id in query_chain_auth_ids.get(entry_id, ()) + } + query_source = ( + query_database_dir / aln_type / aln_type + if query_database_dir is not None + else self.source_to_full_db_file[f"holo_{aln_type}"] + ) + if ( + query_database_dir is not None + and not Path(f"{query_source}.lookup").is_file() + ): + db_ids = set() + missing_query_ids = [] + else: + missing_query_ids = databases.make_sub_db( + db_ids, query_source, sub_db, aln_type + ) + result_root = result_database_dir or self.db_dir + aln_dir = result_root / f"{search_db}_{aln_type}" / "aln" + aln_dir.mkdir(exist_ok=True, parents=True) + if not db_ids or len(missing_query_ids) == len(db_ids): + LOG.warning( + f"no {aln_type} query chains are available for " + f"{len(entry_ids)} entries" + ) + if write_empty_results: + for pdb_id in entry_ids: + empty = pa.Table.from_pylist( + [], schema=_raw_alignment_schema(aln_type) + ) + empty = _with_parquet_metadata( + empty, + output_metadata_by_entry.get(pdb_id) + if output_metadata_by_entry is not None + else None, + ) + target = aln_dir / f"{pdb_id}.parquet" + _atomic_write_parquet(empty, target) + continue + tmp_dir = sub_db / f"tmp_{search_db}_{aln_type}" + tmp_dir.mkdir(exist_ok=True, parents=True) + shadowed: set[str] = set() + targets = [("base", target_database_dir or self.db_dir)] + if target_database_dir is None and search_db != "pred": + shadowed_path = ( + self.db_dir.parent.parent + / "manifests/weekly_shadowed_entries.parquet" + ) + if shadowed_path.is_file(): + shadowed = set( + map( + str, + pq.read_table(shadowed_path, columns=["pdb_id"])[ + "pdb_id" + ].to_pylist(), + ) + ) + overlay = self.db_dir.parent / "weekly_delta/subdbs" + if (overlay / f"{search_db}_{aln_type}/exact_cluster.json").is_file(): + targets.append(("overlay", overlay)) + alignment_files: list[tuple[str, Path]] = [] + try: + for label, target_root in targets: + ( + target_db, + search_target_db, + cluster_alignment_db, + ) = databases.exact_search_database_paths( + target_root, search_db, aln_type + ) + aln_file = sub_db / f"aln_{search_db}_{label}.tsv" + alignment_config = self.get_config(search_db, aln_type) + if label == "base" and shadowed: + lookup = Path(f"{search_target_db}.lookup") + if not lookup.is_file(): + raise FileNotFoundError(lookup) + with lookup.open() as handle: + replaced_representatives = sum( + ( + line.split("\t", 2)[1].removeprefix("pdb_0000")[:4] + if aln_type == "foldseek" + else line.split("\t", 2)[1].split("_", 1)[0] + ) + in shadowed + for line in handle + ) + alignment_config.max_seqs += replaced_representatives + run_alignment( + aln_type=aln_type, + query_db=sub_db / sub_db.name, + target_db=target_db, + search_target_db=search_target_db, + cluster_alignment_db=cluster_alignment_db, + search_db=sub_db / f"search_{label}", + aln_file=aln_file, + tmp_dir=tmp_dir / f"{output_folder.stem}_{label}", + alignment_config=alignment_config, + threads=threads, + include_target_pdb_id=search_db != "pred", + ) + alignment_files.append((label, aln_file)) + except Exception as e: + scratch = ( + output_folder / "scratch" / "scores" / "run_alignment_failures" + ) + scratch.mkdir(exist_ok=True, parents=True) + (scratch / f"{search_db}_{aln_type}.txt").write_text(f"{repr(e)}: {e}") + LOG.error(f"scoring: Error for {search_db}_{aln_type}: {e}") + failures.append(f"{search_db}_{aln_type}: {e}") + continue + for pdb_id in tqdm(entry_ids): + target = aln_dir / f"{pdb_id}.parquet" + local_output = ( + output_folder + / "completed" + / search_db + / aln_type + / f"{pdb_id}.parquet" + ) + local_output.parent.mkdir(exist_ok=True, parents=True) + frames = [] + for label, aln_file in alignment_files: + pdb_id_file = ( + aln_file.with_suffix(".parquet") / f"query_pdb_id={pdb_id}" + ) + if not pdb_id_file.exists(): + continue + rows = pd.read_parquet(pdb_id_file) + if label == "base" and shadowed: + rows = rows.loc[ + ~rows["target_pdb_id"].astype(str).isin(shadowed) + ] + if not rows.empty: + frames.append(rows) + if frames: + hit_entries.add(pdb_id) + table = pa.Table.from_pandas( + pd.concat(frames, ignore_index=True), preserve_index=False + ) + elif write_empty_results: + # Short chains can legitimately have no hit after the + # E-value filter. A typed empty file is their durable + # searched/no-hit completion marker. + table = pa.Table.from_pylist( + [], schema=_raw_alignment_schema(aln_type) + ) + else: + continue + table = _with_parquet_metadata( + table, + output_metadata_by_entry.get(pdb_id) + if output_metadata_by_entry is not None + else None, + ) + pq.write_table(table, local_output) + _atomic_copy_file(local_output, target) + local_output.unlink(missing_ok=True) + if failures: + raise RuntimeError("alignment searches failed: " + "; ".join(failures)) + return hit_entries + + def map_alignment_files( + self, + data_dir: Path, + pdb_id: str, + search_db: str, + overwrite: bool = True, + scratch_dir: Path | None = None, + mapped_db_dir: Path | None = None, + ) -> list[Path]: + """Map raw backend alignments without calculating system scores.""" + mapped_files: list[Path] = [] + failures: list[str] = [] + for aln_type in ["foldseek", "mmseqs"]: + raw_file = ( + self.db_dir / f"{search_db}_{aln_type}" / "aln" / f"{pdb_id}.parquet" + ) + if not raw_file.exists(): + LOG.info(f"map_alignment_files: raw_file={raw_file} does not exist") + continue + + entries_to_load = {pdb_id} + if search_db != "pred": + entries_to_load |= set( + pd.read_parquet(raw_file, columns=["target_pdb_id"])[ + "target_pdb_id" + ] + ) + entries_to_load = entries_to_load.difference(self.entries) + if entries_to_load: + LOG.info( + f"loading {len(entries_to_load)} entries to map {pdb_id} " + f"against {search_db} with {aln_type}" + ) + self.entries.update( + load_entry_views(pdb_ids=entries_to_load, data_dir=data_dir) + ) + + mapped_file = ( + (mapped_db_dir or self.db_dir) + / f"{search_db}_{aln_type}" + / "mapped_aln" + / f"{pdb_id}.parquet" + ) + mapped_file.parent.mkdir(exist_ok=True, parents=True) + if not overwrite and mapped_file.exists(): + try: + mapped_columns = set(pq.read_schema(mapped_file).names) + except (OSError, ValueError): + mapped_columns = set() + if mapped_columns and schemas.mapped_alignment_schema_is_current( + mapped_columns, alignment_type=aln_type + ): + mapped_files.append(mapped_file) + continue + LOG.info( + "map_alignment_files: replacing mapped file with stale schema: " + f"{mapped_file}" + ) + failure_file = ( + self.db_dir + / "scratch" + / "scores" + / "map_alignment_df_failures" + / f"{search_db}_{aln_type}_{pdb_id}.txt" + ) + try: + LOG.info(f"mapping {pdb_id} against {search_db} with {aln_type}") + mapped = self.map_alignment_df(raw_file, aln_type, search_db) + temporary_root = scratch_dir or mapped_file.parent + temporary_root.mkdir(exist_ok=True, parents=True) + temporary = temporary_root / ( + f"{search_db}-{aln_type}-{pdb_id}.mapped.parquet" + ) + mapped.to_parquet(temporary, index=True) + _atomic_copy_file(temporary, mapped_file) + temporary.unlink(missing_ok=True) + mapped_files.append(mapped_file) + failure_file.unlink(missing_ok=True) + except Exception as exc: + failure_file.parent.mkdir(exist_ok=True, parents=True) + failure_file.write_text(f"{exc!r}: {exc}") + failures.append(f"{search_db}_{aln_type}_{pdb_id}: {exc}") + if failures: + raise RuntimeError("alignment mapping failed: " + "; ".join(failures)) + return mapped_files + + def get_score_df( + self, + data_dir: Path, + pdb_id: str, + search_db: str, + overwrite: bool = True, + map_alignments: bool = True, + scratch_dir: Path | None = None, + source_to_aln_file: dict[str, Path] | None = None, + defer_ligand_3d: bool = False, + query_entry_alignments: pd.DataFrame | None = None, + score_metrics: abc.Collection[str] | None = None, + ) -> Path: + """ + Convert aligmnent results to mapped alignment results. Then + aggregate the mapped alignment results into the scores dataset. + """ + if defer_ligand_3d and search_db != "holo": + raise ValueError("ligand 3D scoring can only be deferred for holo scores") + score_df_path = self.db_dir / f"search_db={search_db}" / f"{pdb_id}.parquet" + candidate_path = ( + self.scores_dir + / "ligand_3d_candidates" + / f"search_db={search_db}" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + ligand_pair_score_path = ( + self.scores_dir + / "ligand_pair_scores" + / f"search_db={search_db}" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + score_mode = b"deferred" if defer_ligand_3d else b"complete" + holo_protein_scores_mode = b"excluded" if search_db == "holo" else None + cached_score_is_current = False + if not overwrite and score_df_path.is_file(): + try: + cached_score_is_current = score_cache_is_current( + score_df_path, + ligand_3d_mode=score_mode, + minimum_threshold=self.minimum_threshold, + minimum_thresholds=self.minimum_thresholds, + holo_protein_scores_mode=holo_protein_scores_mode, + score_metrics=score_metrics, + ) + if defer_ligand_3d: + candidate_schema = pq.read_schema(candidate_path) + pq.read_metadata(candidate_path) + ligand_pair_schema = pq.read_schema(ligand_pair_score_path) + pq.read_metadata(ligand_pair_score_path) + cached_score_is_current = ( + cached_score_is_current + and set(schemas.LIGAND_3D_CANDIDATE_SCHEMA.names).issubset( + candidate_schema.names + ) + and ligand_pair_schema.equals(schemas.LIGAND_PAIR_SCORE_SCHEMA) + ) + except (OSError, ValueError): + cached_score_is_current = False + if overwrite or not cached_score_is_current: + LOG.info(f"get_score_df: aggregating scores for {pdb_id} to {search_db}") + else: + LOG.info(f"get_score_df: skipping existing {score_df_path}") + return score_df_path + if map_alignments: + self.map_alignment_files( + data_dir, + pdb_id, + search_db, + overwrite=overwrite, + ) + else: + entries_to_load = {pdb_id} + if search_db == "holo": + for aln_type in ["foldseek", "mmseqs"]: + source = f"{search_db}_{aln_type}" + mapped_file = ( + source_to_aln_file[source] + if source_to_aln_file is not None + and source in source_to_aln_file + else self.db_dir / source / "mapped_aln" / f"{pdb_id}.parquet" + ) + if mapped_file.is_file(): + target_entries = pd.read_parquet( + mapped_file, + columns=["target_entry"], + filters=[("query_entry", "==", pdb_id)], + ) + if "target_entry" in target_entries.columns: + target_values = target_entries["target_entry"] + else: + target_values = pd.Series( + target_entries.index.get_level_values("target_entry") + ) + entries_to_load.update(target_values.dropna().astype(str)) + entries_to_load.difference_update(self.entries) + if entries_to_load: + LOG.info( + f"loading {len(entries_to_load)} entries to score {pdb_id} " + f"against {search_db}" + ) + self.entries.update( + load_entry_views( + pdb_ids=entries_to_load, + data_dir=data_dir, + include_interfaces=False, + ) + ) + + try: + score_df_path.parent.mkdir(exist_ok=True, parents=True) + LOG.info(f"aggregating scores for {pdb_id} to {search_db}") + # A canonical pair cannot recur across different query entries. + # Bound this cache to one query while retaining the molecule cache + # across a batch, where target ligands are commonly reused. + self._ligand_shape_score_cache.clear() + self._protein_score_cache.clear() + ligand_3d_candidates: list[_Ligand3DCandidateType] | None = ( + [] if defer_ligand_3d else None + ) + ligand_pair_scores: list[_LigandPairScoreType] | None = ( + [] if defer_ligand_3d else None + ) + df = self.aggregate_scores( + pdb_id, + search_db=search_db, + data_dir=None if defer_ligand_3d else data_dir, + source_to_aln_file=source_to_aln_file, + query_entry_alignments=query_entry_alignments, + ligand_3d_candidates=ligand_3d_candidates, + ligand_pair_scores=ligand_pair_scores, + include_holo_protein_scores=search_db != "holo", + ) + if df is not None and score_metrics is not None: + df = df[df["metric"].astype(str).isin(set(score_metrics))].copy() + if df is None or df.empty: + df = pd.DataFrame( + { + name: pd.Series(dtype="object") + for name in schemas.PROTEIN_SIMILARITY_SCHEMA.names + } + ) + temporary_root = scratch_dir or score_df_path.parent + temporary_root.mkdir(exist_ok=True, parents=True) + temporary = temporary_root / f"{search_db}-{pdb_id}.scores.parquet" + score_metadata = { + b"plinder.ligand_3d": score_mode, + SCORE_THRESHOLDS_METADATA_KEY: score_thresholds_metadata( + self.minimum_threshold, + self.minimum_thresholds, + ), + } + if holo_protein_scores_mode is not None: + score_metadata[HOLO_PROTEIN_SCORES_METADATA_KEY] = ( + holo_protein_scores_mode + ) + retained_metrics = score_metrics_metadata(score_metrics) + if retained_metrics is not None: + score_metadata[SCORE_METRICS_METADATA_KEY] = retained_metrics + score_schema = schemas.PROTEIN_SIMILARITY_SCHEMA.with_metadata( + score_metadata + ) + df.to_parquet( + temporary, + index=False, + schema=score_schema, + ) + candidate_temporary = ( + temporary_root / f"{search_db}-{pdb_id}.ligand-3d-candidates.parquet" + ) + ligand_pair_temporary = ( + temporary_root / f"{search_db}-{pdb_id}.ligand-pair-scores.parquet" + ) + if ligand_3d_candidates is not None: + candidate_table = pa.Table.from_pylist( + ligand_3d_candidates, + schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ) + pq.write_table( + candidate_table, + candidate_temporary, + compression="zstd", + ) + candidate_path.parent.mkdir(exist_ok=True, parents=True) + _atomic_copy_file(candidate_temporary, candidate_path) + if ligand_pair_scores is not None: + ligand_pair_table = pa.Table.from_pylist( + ligand_pair_scores, + schema=schemas.LIGAND_PAIR_SCORE_SCHEMA, + ) + pq.write_table( + ligand_pair_table, + ligand_pair_temporary, + compression="zstd", + ) + ligand_pair_score_path.parent.mkdir(exist_ok=True, parents=True) + _atomic_copy_file(ligand_pair_temporary, ligand_pair_score_path) + _atomic_copy_file(temporary, score_df_path) + temporary.unlink(missing_ok=True) + candidate_temporary.unlink(missing_ok=True) + ligand_pair_temporary.unlink(missing_ok=True) + if ligand_3d_candidates is None: + candidate_path.unlink(missing_ok=True) + if ligand_pair_scores is None: + ligand_pair_score_path.unlink(missing_ok=True) + except Exception as e: + scratch = data_dir / "scratch" / "scores" / "aggregate_scores_failures" + scratch.mkdir(exist_ok=True, parents=True) + (scratch / f"{search_db}_{pdb_id}.txt").write_text(f"{repr(e)}: {e}") + LOG.error( + f"scoring: Error in aggregate_scores: {pdb_id} searching against {search_db}: {repr(e)}" + ) + raise + return score_df_path + + def repair_score_df_targets( + self, + data_dir: Path, + pdb_id: str, + *, + affected_target_entries: set[str], + search_db: str = "holo", + scratch_dir: Path | None = None, + allow_missing: bool = False, + query_system_ids: set[str] | None = None, + query_ligand_ids: set[str] | None = None, + target_system_ids: set[str] | None = None, + target_ligand_ids: set[str] | None = None, + ) -> Path: + """Replace target-entry rows, optionally creating a bounded query.""" + if search_db != "holo": + raise ValueError( + "targeted score repair currently supports holo scores only" + ) + if pdb_id in affected_target_entries: + raise ValueError("an affected query entry requires a complete rescore") + score_path = self.db_dir / f"search_db={search_db}" / f"{pdb_id}.parquet" + candidate_path = ( + self.scores_dir + / "ligand_3d_candidates" + / f"search_db={search_db}" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + ligand_pair_score_path = ( + self.scores_dir + / "ligand_pair_scores" + / f"search_db={search_db}" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + if not allow_missing and ( + not score_path.is_file() + or not candidate_path.is_file() + or not ligand_pair_score_path.is_file() + ): + raise FileNotFoundError( + "targeted score repair requires existing score and pair files: " + f"score={score_path.is_file()} candidates={candidate_path.is_file()} " + f"ligand_pairs={ligand_pair_score_path.is_file()}" + ) + existing_threshold_metadata = None + if score_path.is_file(): + existing_threshold_metadata = ( + pq.read_schema(score_path).metadata or {} + ).get(SCORE_THRESHOLDS_METADATA_KEY) + + requested_entries = {pdb_id, *affected_target_entries} + requested_entries.difference_update(self.entries) + if requested_entries: + self.entries.update( + load_entry_views(pdb_ids=requested_entries, data_dir=data_dir) + ) + if pdb_id not in self.entries: + raise KeyError(f"query entry is absent from the current index: {pdb_id}") + if target_system_ids is None: + target_system_ids = { + system_id + for target_pdb_id in affected_target_entries + for system_id in ( + self.entries[target_pdb_id].systems + if target_pdb_id in self.entries + else {} + ) + } + elif { + system_id.split("__", maxsplit=1)[0] for system_id in target_system_ids + }.difference(affected_target_entries): + raise ValueError("bounded target systems fall outside target entries") + source_to_aln_file = { + f"{search_db}_{alignment_type}": data_dir + / "alignment_cigars" + / f"search_db={search_db}" + / f"alignment_type={alignment_type}" + / f"shard={pdb_id[1:3]}.parquet" + for alignment_type in ["foldseek", "mmseqs"] + } + ligand_3d_candidates: list[_Ligand3DCandidateType] = [] + ligand_pair_scores: list[_LigandPairScoreType] = [] + repaired = ( + self.aggregate_scores( + pdb_id, + search_db=search_db, + data_dir=None, + source_to_aln_file=source_to_aln_file, + query_system_ids=query_system_ids, + query_ligand_ids=query_ligand_ids, + target_system_ids=target_system_ids, + target_ligand_ids=target_ligand_ids, + ligand_3d_candidates=ligand_3d_candidates, + ligand_pair_scores=ligand_pair_scores, + include_holo_protein_scores=False, + ) + if target_system_ids + else None + ) + + def unaffected_target(values: pd.Series) -> pd.Series: + return ~values.astype(str).str.split("__").str[0].isin( + affected_target_entries + ) + + scores = ( + pd.read_parquet(score_path) + if score_path.is_file() + else pd.DataFrame(columns=schemas.PROTEIN_SIMILARITY_SCHEMA.names) + ) + scores = scores[~scores["metric"].astype(str).str.startswith("protein_")] + scores = scores[unaffected_target(scores["target_system"])] + if repaired is not None and not repaired.empty: + scores = ( + repaired.reset_index(drop=True) + if scores.empty + else pd.concat([scores, repaired], ignore_index=True) + ) + score_keys = [ + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + "metric", + ] + if scores.duplicated(score_keys).any(): + raise ValueError( + f"targeted score repair produced duplicate rows for {pdb_id}" + ) + scores = scores.sort_values( + [column for column, _ in SORT_ORDER], + ascending=[order == "ascending" for _, order in SORT_ORDER], + ignore_index=True, + ) + + candidates = ( + pd.read_parquet(candidate_path) + if candidate_path.is_file() + else pd.DataFrame(columns=schemas.LIGAND_3D_CANDIDATE_SCHEMA.names) + ) + candidates = candidates[ + ~candidates["target_entry"].astype(str).isin(affected_target_entries) + ] + if ligand_3d_candidates: + repaired_candidates = pd.DataFrame(ligand_3d_candidates) + candidates = ( + repaired_candidates.reset_index(drop=True) + if candidates.empty + else pd.concat([candidates, repaired_candidates], ignore_index=True) + ) + candidate_keys = [ + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + ] + if candidates.duplicated(candidate_keys).any(): + raise ValueError( + f"targeted score repair produced duplicate candidates for {pdb_id}" + ) + + pair_scores = ( + pd.read_parquet(ligand_pair_score_path) + if ligand_pair_score_path.is_file() + else pd.DataFrame(columns=schemas.LIGAND_PAIR_SCORE_SCHEMA.names) + ) + pair_scores = pair_scores[ + ~pair_scores["target_entry"].astype(str).isin(affected_target_entries) + ] + if ligand_pair_scores: + repaired_pair_scores = pd.DataFrame(ligand_pair_scores) + pair_scores = ( + repaired_pair_scores.reset_index(drop=True) + if pair_scores.empty + else pd.concat([pair_scores, repaired_pair_scores], ignore_index=True) + ) + if pair_scores.duplicated(candidate_keys).any(): + raise ValueError( + f"targeted score repair produced duplicate ligand pairs for {pdb_id}" + ) + + temporary_root = scratch_dir or score_path.parent + temporary_root.mkdir(exist_ok=True, parents=True) + score_temporary = temporary_root / f"{pdb_id}.repair-scores.parquet" + candidate_temporary = temporary_root / f"{pdb_id}.repair-candidates.parquet" + ligand_pair_temporary = temporary_root / f"{pdb_id}.repair-ligand-pairs.parquet" + score_metadata = { + b"plinder.ligand_3d": b"deferred", + HOLO_PROTEIN_SCORES_METADATA_KEY: b"excluded", + } + current_threshold_metadata = score_thresholds_metadata( + self.minimum_threshold, + self.minimum_thresholds, + ) + if existing_threshold_metadata == current_threshold_metadata: + score_metadata[SCORE_THRESHOLDS_METADATA_KEY] = current_threshold_metadata + score_schema = schemas.PROTEIN_SIMILARITY_SCHEMA.with_metadata(score_metadata) + scores.to_parquet( + score_temporary, + index=False, + schema=score_schema, + ) + candidates.to_parquet( + candidate_temporary, + index=False, + schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ) + pair_scores.to_parquet( + ligand_pair_temporary, + index=False, + schema=schemas.LIGAND_PAIR_SCORE_SCHEMA, + ) + _atomic_copy_file(candidate_temporary, candidate_path) + _atomic_copy_file(ligand_pair_temporary, ligand_pair_score_path) + _atomic_copy_file(score_temporary, score_path) + score_temporary.unlink(missing_ok=True) + candidate_temporary.unlink(missing_ok=True) + ligand_pair_temporary.unlink(missing_ok=True) + return score_path + + def load_alignments( + self, + source_to_aln_file: dict[str, Path], + search_db: str = "holo", + query_entry_ids: set[str] | None = None, + target_entry_ids: set[str] | None = None, + ) -> pd.DataFrame: + data = [] + index_columns = [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ] + for source, aln_file in source_to_aln_file.items(): + sdb, aln_type = source.split("_") + if sdb != search_db: + continue + if not aln_file.exists(): + continue + filters = [] + if query_entry_ids is not None: + filters.append(("query_entry", "in", query_entry_ids)) + if target_entry_ids is not None: + filters.append(("target_entry", "in", target_entry_ids)) + aln_df = pd.read_parquet(aln_file, filters=filters or None) + if aln_df.empty: + continue + if "cigar" in aln_df and "qcov" not in aln_df: + protein_scores = ( + aln_file.parents[3] + / "exports" + / "protein_similarity_scores" + / f"alignment_type={aln_type}" + / aln_file.name + ) + if not protein_scores.is_file(): + raise FileNotFoundError(protein_scores) + score_columns = ["qcov", "tcov", "fident", "seqsim", "lddt"] + score_df = pd.read_parquet( + protein_scores, + columns=index_columns + score_columns, + filters=filters or None, + ) + if len(aln_df) != len(score_df): + raise ValueError( + f"protein scores and CIGARs have different row counts in {aln_file}" + ) + aln_df = aln_df.merge( + score_df, + on=index_columns, + how="left", + validate="one_to_one", + indicator=True, + ) + if not aln_df["_merge"].eq("both").all(): + raise ValueError( + f"protein scores do not cover CIGARs in {aln_file}" + ) + aln_df = aln_df.drop(columns="_merge") + for column in score_columns: + aln_df[column] = aln_df[column].astype(float) / 100 + # Custom-scoring alignments keep their CIGARs but are already + # mapped to residue numbers, so only undecoded release shards + # need the chain lookup. + if ( + "cigar" in aln_df.columns + and "query_selected_residue_positions" not in aln_df.columns + and "query_selected_residue_numbers" not in aln_df.columns + ): + if self.alignment_chain_lookup is None: + raise ValueError("CIGAR alignments require a chain lookup") + aln_df = decode_cigar_residue_positions( + aln_df, chain_lookup=self.alignment_chain_lookup + ) + if ( + "query_selected_residue_positions" in aln_df.columns + and "query_selected_residue_numbers" not in aln_df.columns + ): + if self.alignment_chain_lookup is None: + raise ValueError( + "compact alignments require an alignment chain lookup" + ) + aln_df = expand_residue_positions( + aln_df, + chain_lookup=self.alignment_chain_lookup, + ) + # Per-entry mapped files written by pandas restore these fields as + # a MultiIndex. Release shards written by DuckDB expose the same + # fields as regular columns. Normalize both layouts here so shard + # reads can still use Parquet predicate pushdown. + if set(index_columns).issubset(aln_df.columns): + aln_df["source"] = aln_type + aln_df = aln_df.set_index(index_columns) + elif list(aln_df.index.names) != index_columns: + raise ValueError( + f"unexpected mapped alignment schema in {aln_file}: " + f"index={aln_df.index.names}, columns={list(aln_df.columns)}" + ) + aln_df["fident_qcov"] = aln_df["fident"] * aln_df["qcov"] + aln_df["seqsim_qcov"] = aln_df["seqsim"] * aln_df["qcov"] + if aln_type == "foldseek": + aln_df["lddt_qcov"] = aln_df["lddt"] * aln_df["qcov"] + # Per-query mapped files use four position-keyed nested columns. + # Compact release shards expose aligned residue arrays and identity + # bytes, so they require no Python dictionary expansion. + if "qrnum" in aln_df.columns: + for column in ["qrnum", "trnum"]: + aln_df[column] = aln_df[column].apply( + lambda x: {int(i): int(r) for i, r in x} + ) + for column in ["qaa", "taa"]: + aln_df[column] = [ + { + position: str(residue) + for position, residue in zip(qrnum, residues) + } + for qrnum, residues in zip(aln_df["qrnum"], aln_df[column]) + ] + data.append(aln_df) + if len(data): + df = pd.concat(data) + return df.sort_index() + else: + return pd.DataFrame() + + def map_alignment_df( + self, df_file: Path, aln_type: str, search_db: str + ) -> pd.DataFrame: + df = pd.read_parquet(df_file) + if df.empty: + for column in [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + ]: + df[column] = pd.Series(dtype="string") + for column in ["seqsim", "seqsim_qcov", "fident_qcov"]: + df[column] = pd.Series(dtype="float64") + if aln_type == "foldseek": + df["lddt_qcov"] = pd.Series(dtype="float64") + for column in [ + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + ]: + df[column] = pd.Series(dtype="object") + df.drop( + columns=["qaln", "taln", "evalue", "bits"], + inplace=True, + errors="ignore", + ) + df["source"] = pd.Series(dtype="string") + return df.set_index( + [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ] + ) + if aln_type == "foldseek": + query_replacements = [ + "_xyz-enrich.cif.gz", + "_xyz-enrich.cif", + "_xyz-enrich", + "pdb_0000", + ".cif.gz", + ".cif", + ] + for value in query_replacements: + df["query"] = df["query"].str.replace(value, "", regex=False) + if search_db == "pred": + for value in ["-F1-model_v4.cif", "-F1-model_v4", "AF-"]: + df["target"] = df["target"].str.replace(value, "", regex=False) + else: + for value in query_replacements: + df["target"] = df["target"].str.replace(value, "", regex=False) + query_parts = df["query"].str.split("_", n=1, expand=True) + if aln_type == "foldseek": + query_parts[1] = query_parts[1].str.replace(r"^MODEL_\d+_", "", regex=True) + df["query_entry"] = query_parts[0] + df["query_chain_mapped"] = [ + self.entries[entry].author_to_asym.get(author) + for entry, author in zip(query_parts[0], query_parts[1]) + ] + df = df.dropna(subset=["query_chain_mapped"]).reset_index(drop=True) + if search_db == "pred": + df["target_chain_mapped"] = "A" + df["target_entry"] = df["target"].str.split("_", n=1).str[0] + else: + target_parts = df["target"].str.split("_", n=1, expand=True) + if aln_type == "foldseek": + target_parts[1] = target_parts[1].str.replace( + r"^MODEL_\d+_", "", regex=True + ) + df["target_entry"] = target_parts[0] + df["target_chain_mapped"] = [ + ( + self.entries[entry].author_to_asym.get(author) + if entry in self.entries + else None + ) + for entry, author in zip(target_parts[0], target_parts[1]) + ] + df = df.dropna(subset=["target_chain_mapped"]).reset_index(drop=True) + df["qaln"] = df["qaln"].str.upper() + df["taln"] = df["taln"].str.upper() + df["seqsim"] = [ + get_sequence_similarity_helper(qaln, taln) + for qaln, taln in zip(df["qaln"], df["taln"]) + ] + df["seqsim_qcov"] = df["seqsim"] * df["qcov"] + df["fident_qcov"] = df["fident"] * df["qcov"] + if aln_type == "foldseek": + df["lddt_qcov"] = df["lddt"] * df["qcov"] + selected_mappings = [ + self._map_alignment_selected_positions( + query_entry=row.query_entry, + target_entry=row.target_entry, + query_chain=str(row.query_chain_mapped), + target_chain=str(row.target_chain_mapped), + qstart=int(row.qstart), + tstart=int(row.tstart), + qaln=str(row.qaln), + taln=str(row.taln), + aln_type=aln_type, + search_db=search_db, + ) + for row in df.itertuples(index=False) + ] + for index, column in enumerate( + ( + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + ) + ): + df[column] = [mapping[index] for mapping in selected_mappings] + # Retain only selected ligand-pocket/interface residue numbers, + # chain-lookup positions, and identity bits. Complete alignments and + # amino-acid strings are not needed downstream. + df.drop( + columns=["qaln", "taln", "evalue", "bits"], + inplace=True, + errors="ignore", + ) + df["source"] = aln_type + df.set_index( + [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + inplace=True, + ) + return df + + def _map_alignment_selected_positions( + self, + *, + query_entry: str, + target_entry: str, + query_chain: str, + target_chain: str, + qstart: int, + tstart: int, + qaln: str, + taln: str, + aln_type: str, + search_db: str, + ) -> tuple[list[int], list[int], list[int], list[int], bytes]: + """Map sparse selected query positions through one pairwise alignment.""" + # mmseqs operates on the SEQRES FASTA, so 1-based position + # equals the residue NUMBER (label_seq_id = Chain.residues key); + # foldseek operates on the 3D structure, so position == 0-based + # resolved-residue INDEX; + query_numbers: list[int] = [] + target_numbers: list[int] = [] + query_positions: list[int] = [] + target_positions: list[int] = [] + residue_identity = bytearray() + q_i, t_i = qstart - 1, tstart - 1 + q_entry = self.entries[query_entry] + q_i2n = q_entry.selected_index_to_number_per_chain.get(query_chain, {}) + t_i2n: dict[int, int] = {} + if search_db != "pred": + t_entry = self.entries[target_entry] + t_i2n = t_entry.selected_index_to_number_per_chain.get(target_chain, {}) + alignment_length = min(len(qaln), len(taln)) + if not q_i2n or alignment_length == 0: + return ( + query_numbers, + target_numbers, + query_positions, + target_positions, + bytes(residue_identity), + ) + + query_number_to_position = { + number: position + for position, (_, number) in enumerate(sorted(q_i2n.items()), start=1) + } + target_number_to_position = { + number: position + for position, (_, number) in enumerate(sorted(t_i2n.items()), start=1) + } + + qaln = qaln[:alignment_length] + taln = taln[:alignment_length] + query_residue_positions = [ + position for position, residue in enumerate(qaln) if residue != "-" + ] + target_residue_positions = [ + position for position, residue in enumerate(taln) if residue != "-" + ] + + # Locate only sparse selected query positions in the alignment instead of + # walking every aligned character in Python. Offsets are relative to + # the first aligned residue reported by the search backend. + if aln_type == "mmseqs": + query_candidates = [ + (number - (q_i + 1), number) for number in set(q_i2n.values()) + ] + target_selected_numbers = set(t_i2n.values()) + else: + query_candidates = [ + (index - q_i, number) for index, number in q_i2n.items() + ] + target_selected_numbers = set() + + for query_offset, query_number in sorted(query_candidates): + if not 0 <= query_offset < len(query_residue_positions): + continue + alignment_position = query_residue_positions[query_offset] + if taln[alignment_position] == "-": + continue + target_index = t_i + bisect_left( + target_residue_positions, alignment_position + ) + if aln_type == "mmseqs": + target_number = ( + target_index + 1 + if target_index + 1 in target_selected_numbers + else None + ) + else: + target_number = t_i2n.get(target_index) if search_db != "pred" else None + query_numbers.append(query_number) + target_numbers.append(target_number if target_number is not None else -1) + query_positions.append(query_number_to_position[query_number]) + target_positions.append( + target_number_to_position[target_number] + if target_number is not None + else 0 + ) + identity_position = len(query_numbers) - 1 + if identity_position % 8 == 0: + residue_identity.append(0) + if qaln[alignment_position] == taln[alignment_position]: + residue_identity[-1] |= 1 << (identity_position % 8) + return ( + query_numbers, + target_numbers, + query_positions, + target_positions, + bytes(residue_identity), + ) + + def map_row(self, parts: pd.Series, aln_type: str, search_db: str) -> pd.Series: + """Map selected positions for callers operating on one pandas row.""" + mapped = self._map_alignment_selected_positions( + query_entry=str(parts["query_entry"]), + target_entry=str(parts["target_entry"]), + query_chain=str(parts["query_chain_mapped"]), + target_chain=str(parts["target_chain_mapped"]), + qstart=int(parts["qstart"]), + tstart=int(parts["tstart"]), + qaln=str(parts["qaln"]), + taln=str(parts["taln"]), + aln_type=aln_type, + search_db=search_db, + ) + for column, values in zip( + ( + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + ), + mapped, + ): + parts[column] = values + return parts + + def get_protein_scores_pair(self, aln: pd.DataFrame) -> dict[str, float]: + scores = {} + for source in aln.index.unique(): + source_rows = aln.loc[source] + if isinstance(source_rows, pd.DataFrame): + rank_column = "lddt_qcov" if source == "foldseek" else "fident_qcov" + data = source_rows.sort_values( + [rank_column, "qcov", "fident"], + ascending=False, + kind="stable", + ).iloc[0] + else: + data = source_rows + for score in ["qcov", "fident", "seqsim", "fident_qcov", "seqsim_qcov"]: + scores[f"protein_{score}_{source}"] = data[score] + if source == "foldseek": + for score in ["lddt", "lddt_qcov"]: + scores[f"protein_{score}_{source}"] = data[score] + return scores + + def get_protein_scores( + self, + query_target_entry_alignments: pd.DataFrame, + query_system: SystemView, + target_protein_chains: list[str], + query_system_length: int, + query_protein_chains: list[str] | None = None, + ) -> tuple[ + dict[str, list[_ChainPairType]], + _SimilarityScoreDictType, + dict[_ChainPairType, pd.DataFrame], + str, + ]: + scores: _SimilarityScoreDictType = defaultdict(float) + mappings: dict[str, list[_ChainPairType]] = defaultdict(list) + max_chain_lengths: dict[str, float] = defaultdict(float) + protein_chain_mapper = "" + if query_protein_chains is None: + query_protein_chains = query_system.protein_chains_asym_id + query_protein_chains = self.get_protein_receptor_chains( + query_system.pdb_id, query_protein_chains + ) + query_system_length = self.get_protein_chain_length( + query_system.pdb_id, query_protein_chains + ) + s_matrix = np.zeros( + ( + len(query_protein_chains), + len(target_protein_chains), + ) + ) + for i, q_instance_chain in enumerate(query_protein_chains): + q_chain = q_instance_chain.split(".", maxsplit=1)[1] + q_chain_length = self.entries[query_system.pdb_id].chains[q_chain].length + for j, t_instance_chain in enumerate(target_protein_chains): + t_chain = t_instance_chain.split(".", maxsplit=1)[1] + try: + aln = query_target_entry_alignments.loc[(q_chain, t_chain)] + except KeyError: + LOG.debug("get_protein_scores indexing failed, aln is None") + aln = None + if aln is not None: + pair = (q_instance_chain, t_instance_chain) + pair_scores = self.get_protein_scores_pair(aln) + if protein_chain_mapper == "": + for chain_mapper in self.protein_chain_mappers: + if chain_mapper in pair_scores: + protein_chain_mapper = chain_mapper + break + s_matrix[i, j] = pair_scores.get(protein_chain_mapper, 0) + for score in pair_scores: + if ( + pair_scores[score] * q_chain_length + > scores[f"{score}_weighted_max"] + ): + scores[f"{score}_weighted_max"] = ( + pair_scores[score] * q_chain_length + ) + max_chain_lengths[f"{score}_weighted_max"] = q_chain_length + mappings[f"{score}_weighted_max"] = [pair] + if pair_scores[score] > scores[f"{score}_max"]: + scores[f"{score}_max"] = pair_scores[score] + mappings[f"{score}_max"] = [pair] + for score in scores: + if score.endswith("_weighted_max") and max_chain_lengths[score] > 0: + scores[score] /= max_chain_lengths[score] + + # do chain mapping + # Find the highest scores along with their indices in the matrix + alns = {} + while np.any(s_matrix): + # changed score -> score_tag conflicting variable name + score_val = float(np.amax(s_matrix)) + if score_val == 0: + break + q_idx, t_idx = np.unravel_index(np.argmax(s_matrix), s_matrix.shape) + q_instance_chain, t_instance_chain = ( + query_protein_chains[q_idx], + target_protein_chains[t_idx], + ) + q_chain, t_chain = ( + q_instance_chain.split(".", maxsplit=1)[1], + t_instance_chain.split(".", maxsplit=1)[1], + ) + try: + aln = query_target_entry_alignments.loc[(q_chain, t_chain)] + except KeyError: + break + pair = (q_instance_chain, t_instance_chain) + pair_scores = self.get_protein_scores_pair(aln) + for score in pair_scores: + scores[f"{score}_weighted_sum"] += ( + pair_scores[score] + * self.entries[query_system.pdb_id].chains[q_chain].length + ) + alns[pair] = aln + + mappings[f"{protein_chain_mapper}_weighted_sum"].append(pair) + # Zero out the entire row and column for the max element + s_matrix[q_idx, :] = 0 + s_matrix[:, t_idx] = 0 + for score in scores: + if score.endswith("_weighted_sum") and query_system_length > 0: + scores[score] /= query_system_length + return mappings, scores, alns, protein_chain_mapper + + def get_pocket_pli_scores( + self, + alns: dict[_ChainPairType, pd.DataFrame], + query_system: SystemView, + target_system: SystemView | None = None, + ) -> tuple[ + _SimilarityScoreDictType, + _SimilarityScoreDictType, + ]: + ( + query_pocket, + query_interactions, + pocket_length, + pli_length, + ) = self._protein_only_pocket_data( + query_system.pdb_id, + query_system.protein_chains_asym_id, + query_system.pocket_residue_number_to_index, + query_system.interactions_counter, + ) + target_pocket = None + target_interactions = None + if target_system is not None: + ( + target_pocket, + target_interactions, + _, + _, + ) = self._protein_only_pocket_data( + target_system.pdb_id, + target_system.protein_chains_asym_id, + target_system.pocket_residue_number_to_index, + target_system.interactions_counter, + ) + return self._get_pocket_pli_scores( + alns=alns, + query_pocket=query_pocket, + query_interactions=query_interactions, + pocket_length=pocket_length, + pli_length=pli_length, + target_pocket=target_pocket, + target_interactions=target_interactions, + ) + + def _protein_only_pocket_data( + self, + pdb_id: str, + receptor_chains: list[str], + pocket: dict[str, dict[int, int]], + interactions: dict[str, dict[int, Counter[str]]], + ) -> tuple[ + dict[str, dict[int, int]], + dict[str, dict[int, Counter[str]]], + int, + int, + ]: + """Restrict pocket and interaction data to polypeptide receptors.""" + allowed = set(self.get_protein_receptor_chains(pdb_id, receptor_chains)) + protein_pocket = { + chain: residues for chain, residues in pocket.items() if chain in allowed + } + protein_interactions = { + chain: residues + for chain, residues in interactions.items() + if chain in allowed + } + pocket_length = sum(len(residues) for residues in protein_pocket.values()) + interaction_length = sum( + sum(counter.values()) + for residues in protein_interactions.values() + for counter in residues.values() + ) + return ( + protein_pocket, + protein_interactions, + pocket_length, + interaction_length, + ) + + def _get_pocket_pli_scores( + self, + *, + alns: abc.Mapping[ + _ChainPairType, pd.DataFrame | list[tuple[str, dict[str, Any]]] + ], + query_pocket: dict[str, dict[int, int]], + query_interactions: dict[str, dict[int, Counter[str]]], + pocket_length: int, + pli_length: int, + target_pocket: dict[str, dict[int, int]] | None, + target_interactions: dict[str, dict[int, Counter[str]]] | None, + ) -> tuple[ + _SimilarityScoreDictType, + _SimilarityScoreDictType, + ]: + pocket_scores: _SimilarityScoreDictType = defaultdict(float) + pli_scores: _SimilarityScoreDictType = defaultdict(float) + has_target = target_pocket is not None + target_pocket = target_pocket or {} + target_interactions = target_interactions or {} + pli_residue_length = sum( + len(residues) for residues in query_interactions.values() + ) + # Compact maps contain only aligned selected query residue numbers, + # selected target residue numbers (or -1), and amino-acid identity + # flags. The scorer then filters that shared representation to this + # ligand pair's pocket residues. + for q_instance_chain, t_instance_chain in alns: + aln = alns[(q_instance_chain, t_instance_chain)] + q_chain_pocket = query_pocket.get(q_instance_chain, {}) + q_chain_interactions = query_interactions.get(q_instance_chain, {}) + t_chain_pocket = target_pocket.get(t_instance_chain, {}) + t_chain_interactions = target_interactions.get(t_instance_chain, {}) + rows = aln.iterrows() if isinstance(aln, pd.DataFrame) else aln + for source, aln_source in rows: + pocket_positions = self._aligned_query_pocket( + aln_source, q_chain_pocket + ) + if pocket_positions is None: + continue + if self.include_pli_fident and pli_residue_length: + pli_scores.setdefault(f"pli_fident_{source}", 0.0) + for q_n, t_n, residues_are_identical in pocket_positions: + if residues_are_identical: + pocket_scores[f"pocket_fident_{source}"] += 1 + if self.include_pli_fident and q_n in q_chain_interactions: + pli_scores[f"pli_fident_{source}"] += 1 + if has_target and t_n >= 0 and t_n in t_chain_pocket: + pocket_scores[f"pocket_qcov_{source}"] += 1 + if residues_are_identical: + pocket_scores[f"pocket_fident_qcov_{source}"] += 1 + if q_n in q_chain_interactions and t_n in t_chain_interactions: + pli_scores[f"pli_qcov_{source}"] += sum( + ( + q_chain_interactions[q_n] + & t_chain_interactions[t_n] + ).values() + ) + if pocket_length: + for score in pocket_scores: + pocket_scores[score] /= pocket_length + else: + pocket_scores.clear() + for score in list(pli_scores): + if score.startswith("pli_fident_"): + denominator = pli_residue_length + else: + denominator = pli_length + if denominator: + pli_scores[score] /= denominator + else: + del pli_scores[score] + return pocket_scores, pli_scores + + def _get_ligand_pair_pocket_pli_scores_for_mapping( + self, + alns: dict[_ChainPairType, pd.DataFrame], + query_ligand: LigandView, + target_ligand: LigandView, + ) -> tuple[ + _SimilarityScoreDictType, + _SimilarityScoreDictType, + ]: + """Calculate directed pocket and PLI coverage for one ligand pair.""" + ( + query_pocket, + query_interactions, + pocket_length, + pli_length, + ) = self._ligand_protein_only_pocket_data(query_ligand) + ( + target_pocket, + target_interactions, + _, + _, + ) = self._ligand_protein_only_pocket_data(target_ligand) + return self._get_pocket_pli_scores( + alns=alns, + query_pocket=query_pocket, + query_interactions=query_interactions, + pocket_length=pocket_length, + pli_length=pli_length, + target_pocket=target_pocket, + target_interactions=target_interactions, + ) + + @staticmethod + def _pocket_coverage_for_alignment_row( + alignment: pd.Series | dict[str, Any], + query_pocket: dict[int, int], + target_pocket: dict[int, int], + ) -> int: + """Count query-pocket residues aligned into one target-chain pocket.""" + if "query_selected_residue_numbers" in alignment: + query_numbers = alignment["query_selected_residue_numbers"] + target_numbers = alignment["target_selected_residue_numbers"] + if not isinstance(query_numbers, abc.Iterable) or not isinstance( + target_numbers, abc.Iterable + ): + return 0 + return sum( + query_number in query_pocket + and target_number >= 0 + and target_number in target_pocket + for query_number, target_number in zip( + query_numbers, target_numbers, strict=True + ) + ) + return sum( + query_number in query_pocket + and alignment["trnum"].get(position, -1) in target_pocket + for position, query_number in alignment["qrnum"].items() + ) + + def _pocket_alignment_rows( + self, + alignments: pd.DataFrame, + query_chain: str, + target_chain: str, + source: str, + ) -> list[dict[str, Any]]: + """Reuse plain alignment rows for each chain pair and backend.""" + frame_id = id(alignments) + if frame_id not in self._pocket_alignment_row_cache: + mapping_columns = ( + ( + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "selected_residue_identity_bits", + ) + if "query_selected_residue_numbers" in alignments.columns + else ("qrnum", "trnum", "qaa", "taa") + ) + columns = [ + column + for column in ( + *mapping_columns, + "lddt_qcov", + "fident_qcov", + "qcov", + "fident", + ) + if column in alignments.columns + ] + mapping_size = sum( + column in alignments.columns for column in mapping_columns + ) + rows: dict[tuple[str, str, str], list[dict[str, Any]]] = {} + for key, *values in alignments[columns].itertuples(name=None): + mapping_signature = hashlib.sha256( + pickle.dumps((mapping_columns, values[:mapping_size]), protocol=5) + ).digest() + signature = hashlib.sha256( + mapping_signature + + pickle.dumps( + (columns[mapping_size:], values[mapping_size:]), protocol=5 + ) + ).digest() + if signature not in self._pocket_alignment_inputs: + self._pocket_alignment_inputs[signature] = { + **dict(zip(columns, values)), + "pocket_input_key": signature, + "pocket_mapping_key": mapping_signature, + } + rows.setdefault(key, []).append( + self._pocket_alignment_inputs[signature] + ) + self._pocket_alignment_row_cache[frame_id] = (alignments, rows) + return self._pocket_alignment_row_cache[frame_id][1].get( + (query_chain, target_chain, source), [] + ) + + def _aligned_query_pocket( + self, + alignment: pd.Series | dict[str, Any], + query_pocket: dict[int, int], + ) -> tuple[tuple[int, int, bool], ...] | None: + """Project an exact alignment onto a pocket, independently of chain names.""" + signature: bytes | None = alignment.get("pocket_mapping_key") + key = ( + (signature, tuple(sorted(query_pocket))) if signature is not None else None + ) + if key is not None and key in self._aligned_query_pockets: + return self._aligned_query_pockets[key] + positions: abc.Iterable[tuple[int, int, bool]] + if "query_selected_residue_numbers" in alignment: + query = alignment["query_selected_residue_numbers"] + target = alignment["target_selected_residue_numbers"] + bits = alignment["selected_residue_identity_bits"] + if not all( + isinstance(value, abc.Iterable) for value in (query, target, bits) + ): + return None + positions = zip(query, target, unpack_residue_identities(bits, len(query))) + else: + positions = ( + ( + number, + alignment["trnum"].get(position, -1), + alignment["qaa"][position] == alignment["taa"][position], + ) + for position, number in alignment["qrnum"].items() + ) + result = tuple( + position for position in positions if position[0] in query_pocket + ) + if key is not None: + if len(self._aligned_query_pockets) >= _POCKET_CACHE_MAX_ENTRIES: + self._aligned_query_pockets.clear() + self._aligned_query_pockets[key] = result + return result + + def _best_pocket_chain_alignment( + self, + rows: list[dict[str, Any]], + mapper_column: str, + query_pocket: dict[int, int], + target_pocket: dict[int, int], + ) -> tuple[tuple[float, float, float, float], dict[str, Any]] | None: + """Reuse chain-pair selection only for identical ordered alignment inputs.""" + if not rows: + return None + key = ( + mapper_column, + tuple(row["pocket_input_key"] for row in rows), + tuple(sorted(query_pocket)), + tuple(sorted(target_pocket)), + ) + if key not in self._pocket_chain_matches: + best = None + for row in rows: + positions = self._aligned_query_pocket(row, query_pocket) + if positions is None: + coverage = self._pocket_coverage_for_alignment_row( + row, query_pocket, target_pocket + ) + else: + compact = "query_selected_residue_numbers" in row + coverage = sum( + number in target_pocket and (number >= 0 or not compact) + for _, number, _ in positions + ) + rank = ( + float(coverage), + _finite_float_or_zero(row.get(mapper_column, 0.0)), + _finite_float_or_zero(row.get("qcov", 0.0)), + _finite_float_or_zero(row.get("fident", 0.0)), + ) + if best is None or rank > best[0]: + best = (rank, row) + if len(self._pocket_chain_matches) >= _POCKET_CACHE_MAX_ENTRIES: + self._pocket_chain_matches.clear() + self._pocket_chain_matches[key] = best + return self._pocket_chain_matches[key] + + def _clear_pocket_alignment_cache(self) -> None: + self._pocket_alignment_row_cache.clear() + self._pocket_alignment_inputs.clear() + self._aligned_query_pockets.clear() + self._pocket_chain_matches.clear() + + def get_ligand_pair_pocket_pli_scores( + self, + query_target_entry_alignments: pd.DataFrame, + query_ligand: LigandView, + target_ligand: LigandView, + ) -> tuple[ + _SimilarityScoreDictType, + _SimilarityScoreDictType, + dict[str, list[_ChainPairType]], + ]: + """Score a ligand pair after maximizing its pocket coverage per backend.""" + ( + query_pocket, + query_interactions, + pocket_length, + pli_length, + ) = self._ligand_protein_only_pocket_data(query_ligand) + ( + target_pocket, + target_interactions, + _, + _, + ) = self._ligand_protein_only_pocket_data(target_ligand) + pocket_scores: _SimilarityScoreDictType = defaultdict(float) + pli_scores: _SimilarityScoreDictType = defaultdict(float) + mappings: dict[str, list[_ChainPairType]] = {} + query_aliases = self._pocket_pattern_info(query_ligand)[1] + target_aliases = self._pocket_pattern_info(target_ligand)[1] + query_chains = {alias: chain for chain, alias in query_aliases.items()} + target_chains = {alias: chain for chain, alias in target_aliases.items()} + + for source, mapper_column in ( + ("foldseek", "lddt_qcov"), + ("mmseqs", "fident_qcov"), + ): + primary_weights: dict[_ChainPairType, float] = {} + secondary_weights: dict[_ChainPairType, float] = {} + selected_alignments: dict[ + _ChainPairType, pd.DataFrame | list[tuple[str, dict[str, Any]]] + ] = {} + for query_chain in sorted(query_pocket): + query_asym_id = query_chain.split(".", 1)[-1] + for target_chain in sorted(target_pocket): + target_asym_id = target_chain.split(".", 1)[-1] + source_alignments = self._pocket_alignment_rows( + query_target_entry_alignments, + query_asym_id, + target_asym_id, + source, + ) + best = self._best_pocket_chain_alignment( + source_alignments, + mapper_column, + query_pocket[query_chain], + target_pocket[target_chain], + ) + if best is None: + continue + best_rank, best_alignment = best + chain_pair = (query_chain, target_chain) + primary_weights[chain_pair] = best_rank[0] + secondary_weights[chain_pair] = best_rank[1] + selected_alignments[chain_pair] = [(source, best_alignment)] + + canonical_assignment = maximum_weight_bipartite_assignment( + (query_aliases[chain] for chain in query_pocket), + (target_aliases[chain] for chain in target_pocket), + { + (query_aliases[query_chain], target_aliases[target_chain]): weight + for (query_chain, target_chain), weight in primary_weights.items() + }, + secondary_weights={ + (query_aliases[query_chain], target_aliases[target_chain]): weight + for (query_chain, target_chain), weight in secondary_weights.items() + }, + ) + assignment = [ + (query_chains[query_chain], target_chains[target_chain]) + for query_chain, target_chain in canonical_assignment + ] + backend_alignments = { + pair: selected_alignments[pair] + for pair in assignment + if pair in selected_alignments + } + if not backend_alignments: + continue + backend_pocket, backend_pli = self._get_pocket_pli_scores( + alns=backend_alignments, + query_pocket=query_pocket, + query_interactions=query_interactions, + pocket_length=pocket_length, + pli_length=pli_length, + target_pocket=target_pocket, + target_interactions=target_interactions, + ) + pocket_scores.update(backend_pocket) + pli_scores.update(backend_pli) + for metric in (*backend_pocket, *backend_pli): + mappings[metric] = assignment + return pocket_scores, pli_scores, mappings + + def get_ligand_pocket_scores( + self, + alns: dict[_ChainPairType, pd.DataFrame], + query_ligand: LigandView, + ) -> _SimilarityScoreDictType: + """Calculate directed pocket identity for a ligand against apo/pred.""" + ( + query_pocket, + query_interactions, + pocket_length, + pli_length, + ) = self._ligand_protein_only_pocket_data(query_ligand) + pocket_scores, pli_scores = self._get_pocket_pli_scores( + alns=alns, + query_pocket=query_pocket, + query_interactions=query_interactions, + pocket_length=pocket_length, + pli_length=pli_length, + target_pocket=None, + target_interactions=None, + ) + pocket_scores.update(pli_scores) + return pocket_scores + + def _ligand_protein_only_pocket_data(self, ligand: LigandView) -> _PocketDataType: + """Cache immutable protein-only pocket inputs per ligand occurrence.""" + if ligand.id not in self._ligand_pocket_data_cache: + self._ligand_pocket_data_cache[ligand.id] = self._protein_only_pocket_data( + ligand.pdb_id, + ligand.protein_chains_asym_id, + ligand.pocket_residue_number_to_index, + ligand.interactions_counter, + ) + return self._ligand_pocket_data_cache[ligand.id] + + def get_protein_receptor_chains( + self, pdb_id: str, receptor_chains: list[str] + ) -> list[str]: + """Return only polypeptide instance chains from a receptor collection.""" + entry = self.entries.get(pdb_id) + if entry is None: + # LigandView instances constructed outside an EntryView are expected + # to already carry the protein-only scoring representation. + return sorted(set(receptor_chains)) + result = [] + for instance_chain in receptor_chains: + asym_id = instance_chain.split(".", maxsplit=1)[-1] + chain = entry.chains.get(asym_id) + if chain is not None and chain.is_polypeptide: + result.append(instance_chain) + return sorted(set(result)) + + def get_protein_chain_length(self, pdb_id: str, protein_chains: list[str]) -> int: + """Return the total SEQRES length for an instance-chain collection.""" + return sum( + self.entries[pdb_id].chains[instance_chain.split(".", 1)[1]].length + for instance_chain in self.get_protein_receptor_chains( + pdb_id, protein_chains + ) + ) + + def get_scores( + self, + search_db: str, + query_system: SystemView, + query_entry_alignments: pd.DataFrame, + data_dir: Path | None = None, + ligand_3d_candidates: list[_Ligand3DCandidateType] | None = None, + ligand_pair_scores: list[_LigandPairScoreType] | None = None, + query_ligand_ids: set[str] | None = None, + target_system_ids: set[str] | None = None, + target_ligand_ids: set[str] | None = None, + include_holo_protein_scores: bool = False, + pocket_pair_cache: dict[str, dict[str, set[str]]] | None = None, + query_pocket_representatives: dict[str, LigandView] | None = None, + target_ligand_cache: dict[str, list[LigandView]] | None = None, + pocket_score_cache: _PocketScoreCacheType | None = None, + target_alignment_cache: dict[str, pd.DataFrame] | None = None, + ) -> abc.Generator[dict[str, str | float | None], None, None]: + if search_db == "holo": + return self.get_scores_holo( + query_system, + query_entry_alignments, + data_dir=data_dir, + ligand_3d_candidates=ligand_3d_candidates, + ligand_pair_scores=ligand_pair_scores, + query_ligand_ids=query_ligand_ids, + target_system_ids=target_system_ids, + target_ligand_ids=target_ligand_ids, + include_protein_scores=include_holo_protein_scores, + pocket_pair_cache=pocket_pair_cache, + query_pocket_representatives=query_pocket_representatives, + target_ligand_cache=target_ligand_cache, + pocket_score_cache=pocket_score_cache, + target_alignment_cache=target_alignment_cache, + ) + elif search_db == "apo" or search_db == "pred": + return self.get_scores_apo_pred( + query_system, + query_entry_alignments, + query_ligand_ids=query_ligand_ids, + target_system_ids=target_system_ids, + ) + else: + raise ValueError(f"Invalid search_db: {search_db}") + + @staticmethod + def _aligned_pocket_pairs( + alignments: pd.DataFrame, + query_ligands: list[LigandView], + target_ligands: list[LigandView], + ) -> set[tuple[str, str]]: + """Find ligand pairs with at least one aligned pocket-residue pair.""" + pockets: list[dict[str, dict[int, set[str]]]] = [] + for ligands in (query_ligands, target_ligands): + by_residue: dict[str, dict[int, set[str]]] = {} + for ligand in ligands: + for chain, residues in ligand.pocket_residue_number_to_index.items(): + asym_id = chain.split(".", 1)[-1] + for number in residues: + by_residue.setdefault(asym_id, {}).setdefault( + int(number), set() + ).add(ligand.id) + pockets.append(by_residue) + query_pockets, target_pockets = pockets + if not query_pockets or not target_pockets: + return set() + + pairs: set[tuple[str, str]] = set() + compact = "query_selected_residue_numbers" in alignments.columns + columns = ( + ["query_selected_residue_numbers", "target_selected_residue_numbers"] + if compact + else ["qrnum", "trnum"] + ) + for (query_chain, target_chain, _), query_values, target_values in alignments[ + columns + ].itertuples(index=True, name=None): + query_chain_pockets = query_pockets.get(query_chain) + target_chain_pockets = target_pockets.get(target_chain) + if not query_chain_pockets or not target_chain_pockets: + continue + residue_pairs: abc.Iterable[tuple[int, int]] + if compact: + if not isinstance(query_values, abc.Iterable) or not isinstance( + target_values, abc.Iterable + ): + continue + residue_pairs = zip(query_values, target_values) + else: + residue_pairs = ( + (number, target_values.get(position, -1)) + for position, number in query_values.items() + ) + for query_number, target_number in residue_pairs: + query_ids = query_chain_pockets.get(query_number) + target_ids = target_chain_pockets.get(target_number) + if query_ids and target_ids: + pairs.update( + (query_id, target_id) + for query_id in query_ids + for target_id in target_ids + ) + return pairs + + def _pocket_pattern_info(self, ligand: LigandView) -> _PocketPatternInfoType: + """Identify equivalent pockets and their copy-specific chain names.""" + if ligand.id in self._pocket_pattern_info_cache: + return self._pocket_pattern_info_cache[ligand.id] + pocket, interactions, _, _ = self._ligand_protein_only_pocket_data(ligand) + chains = sorted( + ( + json.dumps( + ( + chain.split(".", 1)[-1], + sorted(pocket.get(chain, {})), + [ + (number, sorted(counter.items())) + for number, counter in sorted( + interactions.get(chain, {}).items() + ) + ], + ), + separators=(",", ":"), + ), + chain, + ) + for chain in set(pocket) | set(interactions) + ) + aliases = { + chain: f"{index}.{chain.split('.', 1)[-1]}" + for index, (_, chain) in enumerate(chains) + } + patterns = [pattern for pattern, _ in chains] + info = ( + json.dumps(patterns, separators=(",", ":")), + aliases, + len(set(patterns)) == len(patterns), + ) + self._pocket_pattern_info_cache[ligand.id] = info + return info + + def _pocket_pattern(self, ligand: LigandView) -> str: + return self._pocket_pattern_info(ligand)[0] + + def _cached_ligand_pair_pocket_scores( + self, + alignments: pd.DataFrame, + query_ligand: LigandView, + target_ligand: LigandView, + target_entry: str, + score_cache: _PocketScoreCacheType | None, + ) -> _PocketPairResultType: + if score_cache is None: + return self.get_ligand_pair_pocket_pli_scores( + alignments, query_ligand, target_ligand + ) + query_pattern, query_aliases, query_unique = self._pocket_pattern_info( + query_ligand + ) + target_pattern, target_aliases, target_unique = self._pocket_pattern_info( + target_ligand + ) + if not query_unique or not target_unique: + return self.get_ligand_pair_pocket_pli_scores( + alignments, query_ligand, target_ligand + ) + key = (target_entry, query_pattern, target_pattern) + if key not in score_cache: + ( + pocket_scores, + pli_scores, + mappings, + ) = self.get_ligand_pair_pocket_pli_scores( + alignments, query_ligand, target_ligand + ) + if len(score_cache) >= _POCKET_CACHE_MAX_ENTRIES: + score_cache.clear() + score_cache[key] = ( + pocket_scores, + pli_scores, + { + metric: [ + (query_aliases[query_chain], target_aliases[target_chain]) + for query_chain, target_chain in pairs + ] + for metric, pairs in mappings.items() + }, + ) + return pocket_scores, pli_scores, mappings + pocket_scores, pli_scores, canonical_mappings = score_cache[key] + query_chains = {alias: chain for chain, alias in query_aliases.items()} + target_chains = {alias: chain for chain, alias in target_aliases.items()} + return ( + pocket_scores, + pli_scores, + { + metric: [ + (query_chains[query_chain], target_chains[target_chain]) + for query_chain, target_chain in pairs + ] + for metric, pairs in canonical_mappings.items() + }, + ) + + def get_scores_holo( + self, + query_system: SystemView, + query_entry_alignments: pd.DataFrame, + data_dir: Path | None = None, + ligand_3d_candidates: list[_Ligand3DCandidateType] | None = None, + ligand_pair_scores: list[_LigandPairScoreType] | None = None, + query_ligand_ids: set[str] | None = None, + target_system_ids: set[str] | None = None, + target_ligand_ids: set[str] | None = None, + include_protein_scores: bool = False, + pocket_pair_cache: dict[str, dict[str, set[str]]] | None = None, + query_pocket_representatives: dict[str, LigandView] | None = None, + target_ligand_cache: dict[str, list[LigandView]] | None = None, + pocket_score_cache: _PocketScoreCacheType | None = None, + target_alignment_cache: dict[str, pd.DataFrame] | None = None, + ) -> abc.Generator[dict[str, str | float | None], None, None]: + score_started = perf_counter() + deferred_rows: list[ + tuple[ + dict[str, str | float | None], + LigandView, + LigandView, + float, + ] + ] = [] + query_ligands = [ + ligand + for ligand in query_system.ligands.values() + if ligand.is_proper + and (query_ligand_ids is None or ligand.id in query_ligand_ids) + ] + if not query_ligands: + return + query_pocket_patterns = { + ligand.id: self._pocket_pattern(ligand) for ligand in query_ligands + } + if query_pocket_representatives is None: + query_pocket_representatives = { + self._pocket_pattern(ligand): ligand for ligand in query_ligands + } + query_instance_chains = sorted( + { + chain.split(".", 1)[1] + for ligand in query_ligands + for chain in self.get_protein_receptor_chains( + ligand.pdb_id, ligand.protein_chains_asym_id + ) + } + ) + if not query_instance_chains: + return + for target_entry in query_entry_alignments.index.get_level_values( + "target_entry" + ).unique(): + if target_entry not in self.entries: + # No data for this target entry + continue + if target_alignment_cache is None: + target_alignment_cache = {} + if target_entry not in target_alignment_cache: + target_alignment_cache[target_entry] = query_entry_alignments.loc[ + target_entry + ] + query_target_entry_alignments = target_alignment_cache[target_entry] + query_chain_mapped_values = set( + query_target_entry_alignments.index.get_level_values( + "query_chain_mapped" + ) + ) + if all( + chain not in query_chain_mapped_values + for chain in query_instance_chains + ): + # No alignments for this query system + continue + all_target_chains: set[str] = set() + for q_chain in query_instance_chains: + if q_chain in query_chain_mapped_values: + all_target_chains.update( + query_target_entry_alignments.loc[ + q_chain + ].index.get_level_values("target_chain_mapped") + ) + pocket_targets_by_query: dict[str, set[str]] | None = None + if not include_protein_scores: + if target_ligand_cache is None: + target_ligand_cache = {} + if target_entry not in target_ligand_cache: + target_ligand_cache[target_entry] = [ + ligand + for system in self.entries[target_entry].systems.values() + if self.system_is_target_scoreable(system) + for ligand in system.ligands.values() + if ligand.is_proper + ] + if pocket_pair_cache is None: + pocket_pair_cache = {} + if target_entry not in pocket_pair_cache: + representative_ligands = list(query_pocket_representatives.values()) + representative_patterns = { + ligand.id: pattern + for pattern, ligand in query_pocket_representatives.items() + } + targets_by_pattern: dict[str, set[str]] = defaultdict(set) + for query_id, target_id in self._aligned_pocket_pairs( + query_target_entry_alignments, + representative_ligands, + target_ligand_cache[target_entry], + ): + targets_by_pattern[representative_patterns[query_id]].add( + target_id + ) + pocket_pair_cache[target_entry] = targets_by_pattern + pocket_targets_by_query = { + ligand.id: pocket_pair_cache[target_entry].get( + query_pocket_patterns[ligand.id], set() + ) + for ligand in query_ligands + } + unmatched_pocket_cache: dict[ + tuple[str, tuple[str, ...]], _PocketPairResultType + ] = {} + for target_system_id in self.entries[target_entry].systems: + target_system = self.entries[target_entry].systems[target_system_id] + if not self.system_is_target_scoreable(target_system) or ( + target_system_ids is not None + and target_system_id not in target_system_ids + ): + continue + target_system_protein_chains = self.get_protein_receptor_chains( + target_system.pdb_id, target_system.protein_chains_asym_id + ) + if ( + target_system_id == query_system.id + or not target_system_protein_chains + or all( + target_instance_chain.split(".", maxsplit=1)[-1] + not in all_target_chains + for target_instance_chain in target_system_protein_chains + ) + ): + # Same as query system or No alignments for this target system + continue + target_ligands = [ + ligand + for ligand in target_system.ligands.values() + if ligand.is_proper + and (target_ligand_ids is None or ligand.id in target_ligand_ids) + ] + for query_ligand in query_ligands: + # Restrict both workflows to polypeptide receptors. When + # protein metrics are requested, this complete chain set + # also supplies their directed query denominator. + query_protein_chains = self.get_protein_receptor_chains( + query_ligand.pdb_id, + query_ligand.protein_chains_asym_id, + ) + if not query_protein_chains: + continue + for target_ligand in target_ligands: + target_protein_chains = self.get_protein_receptor_chains( + target_ligand.pdb_id, + target_ligand.protein_chains_asym_id, + ) + if not target_protein_chains: + continue + q_t_scores: dict[str, float] = {} + q_t_mappings: dict[str, list[_ChainPairType]] = {} + protein_chain_mapper = "" + + if include_protein_scores: + # Custom workflows may request receptor-level + # metrics. Cache their chain assignment across + # ligand pairs sharing the same receptors. + query_protein_length = self.get_protein_chain_length( + query_system.pdb_id, query_protein_chains + ) + protein_cache_key = ( + query_system.pdb_id, + str(target_entry), + tuple(query_protein_chains), + tuple(target_protein_chains), + ) + if protein_cache_key not in self._protein_score_cache: + self._protein_score_cache[protein_cache_key] = ( + self.get_protein_scores( + query_target_entry_alignments, + query_system, + target_protein_chains, + query_protein_length, + query_protein_chains=query_protein_chains, + ) + ) + ( + q_t_mappings, + protein_scores, + _protein_alns, + protein_chain_mapper, + ) = self._protein_score_cache[protein_cache_key] + if not protein_scores: + continue + q_t_scores.update(protein_scores) + + if ( + pocket_targets_by_query is not None + and target_ligand.id + not in pocket_targets_by_query[query_ligand.id] + ): + # With no aligned pocket overlap, coverage and + # interaction scores are zero. The remaining + # pocket identity depends on the target receptor + # chains, so reuse it across ligands there. + unmatched_key = ( + query_ligand.id, + tuple( + sorted(target_ligand.pocket_residue_number_to_index) + ), + ) + if unmatched_key not in unmatched_pocket_cache: + unmatched_pocket_cache[unmatched_key] = ( + self._cached_ligand_pair_pocket_scores( + query_target_entry_alignments, + query_ligand, + target_ligand, + str(target_entry), + pocket_score_cache, + ) + ) + ( + pocket_scores, + pli_scores, + pocket_mappings, + ) = unmatched_pocket_cache[unmatched_key] + else: + ( + pocket_scores, + pli_scores, + pocket_mappings, + ) = self._cached_ligand_pair_pocket_scores( + query_target_entry_alignments, + query_ligand, + target_ligand, + str(target_entry), + pocket_score_cache, + ) + q_t_scores.update(pocket_scores) + q_t_scores.update(pli_scores) + if not q_t_scores: + continue + ligand_mappings = {**q_t_mappings, **pocket_mappings} + combined: dict[str, str | float | None] = { + **combine_scores( + q_t_scores, ligand_mappings, protein_chain_mapper + ) + } + + if "pocket_qcov_foldseek" in pocket_scores or ( + "pocket_qcov_mmseqs" in pocket_scores + ): + pocket_mapper = "foldseek" + if ( + pocket_scores.get("pocket_qcov_mmseqs", 0.0) + > pocket_scores.get("pocket_qcov_foldseek", 0.0) + 1e-12 + ): + pocket_mapper = "mmseqs" + pocket_mapping = pocket_mappings.get( + f"pocket_qcov_{pocket_mapper}", [] + ) + combined["protein_mapping"] = _format_chain_mapping( + pocket_mapping + ) + combined["protein_mapper"] = pocket_mapper + + pocket_qcov_value = combined.get("pocket_qcov", 0.0) + pocket_qcov = ( + float(pocket_qcov_value) + if isinstance(pocket_qcov_value, (int, float)) + else 0.0 + ) + defer_shape = ( + data_dir is not None + and pocket_qcov > 0 + and self.shape_score_threads > 1 + ) + if data_dir is not None and pocket_qcov > 0 and not defer_shape: + combined.update( + self.get_ligand_pair_shape_scores( + data_dir, + query_ligand, + target_ligand, + pocket_qcov, + ) + ) + combined.update( + { + "query_system": query_system.id, + "query_ligand_id": query_ligand.id, + "target_system": target_system.id, + "target_ligand_id": target_ligand.id, + } + ) + if ligand_pair_scores is not None: + compact_scores: dict[str, int] = {} + has_positive_score = False + for metric in ( + "pocket_qcov", + "pocket_fident_qcov", + "pli_qcov", + ): + value = combined.get(metric, 0.0) + numeric = _finite_float_or_zero(value) + if numeric < -1e-12 or numeric > 1.0 + 1e-12: + raise ValueError( + f"{metric} is outside [0, 1]: {numeric}" + ) + has_positive_score = has_positive_score or numeric > 0 + compact_scores[metric] = round( + min(1.0, max(0.0, numeric)) * 100 + ) + if has_positive_score: + ligand_pair_scores.append( + { + "query_system": query_system.id, + "query_ligand_id": query_ligand.id, + "query_entry": query_ligand.pdb_id, + "query_ligand_asym_id": query_ligand.asym_id, + "target_system": target_system.id, + "target_ligand_id": target_ligand.id, + "target_entry": target_ligand.pdb_id, + "target_ligand_asym_id": target_ligand.asym_id, + **compact_scores, + } + ) + if ( + ligand_3d_candidates is not None + and pocket_qcov > 0 + and query_ligand.is_shape_comparable is not False + and target_ligand.is_shape_comparable is not False + ): + ligand_3d_candidates.append( + { + "query_system": query_system.id, + "query_ligand_id": query_ligand.id, + "query_entry": query_ligand.pdb_id, + "query_ligand_asym_id": query_ligand.asym_id, + "target_system": target_system.id, + "target_ligand_id": target_ligand.id, + "target_entry": target_ligand.pdb_id, + "target_ligand_asym_id": target_ligand.asym_id, + "protein_mapping": combined.get("protein_mapping"), + "protein_mapper": combined.get("protein_mapper"), + "pocket_qcov": pocket_qcov, + } + ) + if defer_shape: + deferred_rows.append( + ( + combined, + query_ligand, + target_ligand, + pocket_qcov, + ) + ) + else: + yield combined + + if not deferred_rows: + return + assert data_dir is not None + shape_data_dir = data_dir + + canonical_pairs: dict[ + tuple[tuple[str, str], tuple[str, str]], tuple[LigandView, LigandView] + ] = {} + canonical_ligands: dict[tuple[str, str], LigandView] = {} + canonical_query_ligands: dict[tuple[str, str], LigandView] = {} + for _, query_ligand, target_ligand, _ in deferred_rows: + query_key = (query_ligand.pdb_id, query_ligand.asym_id) + target_key = (target_ligand.pdb_id, target_ligand.asym_id) + canonical_pairs.setdefault( + (query_key, target_key), (query_ligand, target_ligand) + ) + canonical_query_ligands.setdefault(query_key, query_ligand) + canonical_ligands.setdefault(query_key, query_ligand) + canonical_ligands.setdefault(target_key, target_ligand) + + core_seconds = perf_counter() - score_started + + def load_ligand(ligand: LigandView) -> Chem.Mol | None: + return self._get_ligand_mol(shape_data_dir, ligand) + + def score_pair(pair: tuple[LigandView, LigandView]) -> None: + self.get_ligand_pair_shape_scores(shape_data_dir, pair[0], pair[1], 1.0) + + # Preload each canonical molecule once, then calculate each unique + # directed pair once. RDKit receives independent molecule clones in + # get_ligand_pair_shape_scores(), so comparisons are thread-isolated. + preload_started = perf_counter() + self._preload_packed_ligand_sdfs( + shape_data_dir, list(canonical_ligands.values()) + ) + ligands_to_load = [ + ligand + for key, ligand in canonical_ligands.items() + if key not in self._ligand_mol_cache + ] + with ThreadPoolExecutor(max_workers=self.shape_score_threads) as executor: + list(executor.map(load_ligand, ligands_to_load)) + preload_seconds = perf_counter() - preload_started + shape_started = perf_counter() + # The reference conformer is not modified by ShapeAlign, so detect + # its pharmacophore once instead of repeating that work per pair. + for key, ligand in canonical_query_ligands.items(): + if key not in self._ligand_reference_feature_cache: + self._get_ligand_reference_features(shape_data_dir, ligand) + pairs_to_score = [ + pair + for key, pair in canonical_pairs.items() + if key not in self._ligand_shape_score_cache + ] + list(executor.map(score_pair, pairs_to_score)) + shape_seconds = perf_counter() - shape_started + LOG.info( + "ligand scoring profile for %s: rows=%d canonical_pairs=%d new_pairs=%d " + "core=%.2fs sdf_preload=%.2fs shape=%.2fs threads=%d", + query_system.id, + len(deferred_rows), + len(canonical_pairs), + len(pairs_to_score), + core_seconds, + preload_seconds, + shape_seconds, + self.shape_score_threads, + ) + + for combined, query_ligand, target_ligand, pocket_qcov in deferred_rows: + combined.update( + self.get_ligand_pair_shape_scores( + shape_data_dir, query_ligand, target_ligand, pocket_qcov + ) + ) + yield combined + + def _get_suffixes(self, s: str) -> list[str]: + suffixes = ["_weighted_sum", "_weighted_max", "_max"] + if not s.startswith("protein"): + suffixes = [""] + return suffixes + + def get_column_mapr(self) -> dict[str, list[str]]: + mapr = {"info": [x for x in INFO_COLUMNS]} + for s in SCORE_NAMES: + suffixes = self._get_suffixes(s) + for suffix in suffixes: + mapr[f"{s}{suffix}"] = [ + f"{s}{suffix}", + f"{s}{suffix}_source", + f"{s}{suffix}_mapping", + ] + return mapr + + def aggregate_scores( + self, + pdb_id: str, + search_db: str = "holo", + data_dir: Path | None = None, + source_to_aln_file: dict[str, Path] | None = None, + query_entry_alignments: pd.DataFrame | None = None, + query_system_ids: set[str] | None = None, + query_ligand_ids: set[str] | None = None, + target_system_ids: set[str] | None = None, + target_ligand_ids: set[str] | None = None, + ligand_3d_candidates: list[_Ligand3DCandidateType] | None = None, + ligand_pair_scores: list[_LigandPairScoreType] | None = None, + include_holo_protein_scores: bool = False, + ) -> Optional[pd.DataFrame]: + if source_to_aln_file is None: + source_to_aln_file = { + f"{search_db}_{aln_type}": self.db_dir + / f"{search_db}_{aln_type}" + / "mapped_aln" + / f"{pdb_id}.parquet" + for aln_type in ["foldseek", "mmseqs"] + } + if query_entry_alignments is None: + target_entry_ids = None + if target_system_ids is not None: + target_entry_ids = { + ( + system_id.rsplit("_", maxsplit=1)[0] + if search_db in {"apo", "pred"} + else system_id.split("__", maxsplit=1)[0] + ) + for system_id in target_system_ids + } + alignments = self.load_alignments( + search_db=search_db, + source_to_aln_file=source_to_aln_file, + query_entry_ids={pdb_id}, + target_entry_ids=target_entry_ids, + ) + if alignments.empty: + return None + try: + query_entry_alignments = alignments.loc[pdb_id] + except KeyError: + return None + if query_entry_alignments.empty: + return None + column_mapr = self.get_column_mapr() + self._clear_pocket_alignment_cache() + pdb_vals = [] + pocket_pair_cache: dict[str, dict[str, set[str]]] = {} + target_alignment_cache: dict[str, pd.DataFrame] = {} + target_ligand_cache: dict[str, list[LigandView]] = {} + query_pocket_representatives: dict[str, LigandView] = {} + query_ligand_count = 0 + query_systems = [ + system + for system in self.entries[pdb_id].systems.values() + if self.system_is_query_scoreable(system) + and (query_system_ids is None or system.id in query_system_ids) + ] + if search_db == "holo" and not include_holo_protein_scores: + for system in query_systems: + for ligand in system.ligands.values(): + if not ligand.is_proper or ( + query_ligand_ids is not None + and ligand.id not in query_ligand_ids + ): + continue + query_ligand_count += 1 + query_pocket_representatives.setdefault( + self._pocket_pattern(ligand), ligand + ) + pocket_score_cache: _PocketScoreCacheType | None = ( + {} if query_ligand_count > len(query_pocket_representatives) else None + ) + if pocket_score_cache is not None: + LOG.info( + "Scoring %s: %d ligand copies share %d pocket patterns", + pdb_id, + query_ligand_count, + len(query_pocket_representatives), + ) + scoring_started = perf_counter() + for system_index, system in enumerate(query_systems, 1): + for score_dict in self.get_scores( + search_db, + system, + query_entry_alignments, + data_dir=data_dir, + ligand_3d_candidates=ligand_3d_candidates, + ligand_pair_scores=ligand_pair_scores, + query_ligand_ids=query_ligand_ids, + target_system_ids=target_system_ids, + target_ligand_ids=target_ligand_ids, + include_holo_protein_scores=include_holo_protein_scores, + pocket_pair_cache=pocket_pair_cache, + query_pocket_representatives=query_pocket_representatives, + target_ligand_cache=target_ligand_cache, + pocket_score_cache=pocket_score_cache, + target_alignment_cache=target_alignment_cache, + ): + # Keep nullable identifiers (notably target_ligand_id for + # apo/pred) present so every search database shares a schema. + info = {column: score_dict.get(column) for column in INFO_COLUMNS} + grouped: dict[str, dict[str, str | float]] = {} + # iterate over groups of columns instead of raw list of columns + for metric, columns in column_mapr.items(): + for column in columns: + score = score_dict.get(column) + if score is None: + continue + if metric == "info": + continue + else: + grouped.setdefault(metric, {}) + abbr_column = column.replace(metric, "", 1).lstrip("_") + if not abbr_column: + abbr_column = "similarity" + if np.isnan(score): + continue + grouped[metric][abbr_column] = score + for metric, values in grouped.items(): + if len(values) and values.get("similarity") is not None: + pdb_vals.append({**info, **values, **{"metric": metric}}) + if len(query_systems) > 10 and system_index % 10 == 0: + LOG.info( + "Scoring %s: %d/%d systems in %.1fs; %d aligned pockets, %d cached chain-pair results", + pdb_id, + system_index, + len(query_systems), + perf_counter() - scoring_started, + len(self._aligned_query_pockets), + len(self._pocket_chain_matches), + ) + self._clear_pocket_alignment_cache() + if not len(pdb_vals): + return None + df = pd.DataFrame(pdb_vals) + all_thresholds = [ + (m, self.minimum_thresholds.get(m, self.minimum_threshold)) + for m in df["metric"].unique() + ] + query = " or ".join( + [f"(metric=='{m}' and similarity>={t})" for (m, t) in all_thresholds] + ) + df = df.query(query).copy() + df["protein_mapper"] = df["protein_mapper"].astype("category") + for col in ["source", "metric"]: + # PROTEIN_SIMILARITY_SCHEMA declares these dictionaries ordered. + df[col] = df[col].astype(pd.CategoricalDtype(ordered=True)) + df["similarity"] = (df["similarity"] * 100).apply(round).astype(np.int8) + columns = [col for (col, _) in SORT_ORDER] + ascending = [direction == "ascending" for (_, direction) in SORT_ORDER] + return df.sort_values(by=columns, ascending=ascending) + + def get_scores_apo_pred( + self, + query_system: SystemView, + query_entry_alignments: pd.DataFrame, + query_ligand_ids: set[str] | None = None, + target_system_ids: set[str] | None = None, + ) -> abc.Generator[dict[str, str | float | None], None, None]: + query_ligands = [ + ligand + for ligand in query_system.ligands.values() + if ligand.is_proper + and (query_ligand_ids is None or ligand.id in query_ligand_ids) + ] + for target_entry in query_entry_alignments.index.get_level_values( + "target_entry" + ).unique(): + query_target_entry_alignments = query_entry_alignments.loc[target_entry] + query_chain_mapped_values = set( + query_target_entry_alignments.index.get_level_values( + "query_chain_mapped" + ) + ) + for query_ligand in query_ligands: + query_protein_chains = self.get_protein_receptor_chains( + query_ligand.pdb_id, + query_ligand.protein_chains_asym_id, + ) + if not query_protein_chains: + continue + mapped_query_protein_chains = [ + chain + for chain in query_protein_chains + if chain.split(".", 1)[1] in query_chain_mapped_values + ] + if not mapped_query_protein_chains: + continue + query_protein_length = self.get_protein_chain_length( + query_system.pdb_id, query_protein_chains + ) + target_chains: set[str] = set() + for query_chain in mapped_query_protein_chains: + q_chain = query_chain.split(".", 1)[1] + target_chains.update( + query_target_entry_alignments.loc[ + q_chain + ].index.get_level_values("target_chain_mapped") + ) + for t_chain in target_chains: + target_system_id = f"{target_entry}_{t_chain}" + if ( + target_system_ids is not None + and target_system_id not in target_system_ids + ): + continue + q_t_scores: dict[str, float] = {} + # Protein score calculation + ( + q_t_mappings, + protein_scores, + alns, + protein_chain_mapper, + ) = self.get_protein_scores( + query_target_entry_alignments, + query_system, + [f"0.{t_chain}"], + query_protein_length, + query_protein_chains=query_protein_chains, + ) + + if len(alns) == 0 or not len(protein_scores): + continue + q_t_scores.update(protein_scores) + # Pocket score calculation + q_t_scores.update(self.get_ligand_pocket_scores(alns, query_ligand)) + q_t_scores_combined: dict[str, str | float | None] = { + **combine_scores(q_t_scores, q_t_mappings, protein_chain_mapper) + } + q_t_scores_combined["target_system"] = target_system_id + q_t_scores_combined["target_ligand_id"] = None + q_t_scores_combined["query_system"] = query_system.id + q_t_scores_combined["query_ligand_id"] = query_ligand.id + yield q_t_scores_combined diff --git a/src/plinder/data/annotations/interaction_utils.py b/src/plinder/data/annotations/interaction_utils.py new file mode 100644 index 000000000..3580ead2a --- /dev/null +++ b/src/plinder/data/annotations/interaction_utils.py @@ -0,0 +1,834 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Protein-ligand interaction detection. + +Computes interaction fingerprints (hydrogen bonds, salt bridges, pi-stacking, +pi-cation, halogen bonds) via peppr's ``ContactMeasurement``, plus water- and +metal-bridged interactions, covalent connections from ``_struct_conn``, and +crystallographic symmetry-mate contacts. +""" + +from __future__ import annotations + +import multiprocessing as mp +from collections import OrderedDict, defaultdict +from multiprocessing.connection import Connection +from pathlib import Path +from threading import RLock +from typing import Any, cast + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +import peppr.contacts as peppr_contacts +from biotite.structure import filter_heavy +from numpy.typing import NDArray +from rdkit import Chem + +from plinder.core.utils.log import setup_logger + +log = setup_logger(__name__) + +# PEPPR caches interchangeable tautomers by canonical SMILES inside one +# ContactMeasurement. Plinder creates one measurement per ligand occurrence, +# which otherwise repeats the same expensive protein-residue enumeration many +# times in one ingest worker. Extend the identical cache key across measurements +# while bounding memory across a multi-entry batch. +_MAX_TAUTOMER_CACHE_SIZE = 4096 +_TautomerCacheKey = tuple[ + str, + tuple[tuple[int, int, int, int, bool, int | None], ...], + tuple[tuple[int, int, float, bool, bool, int], ...], +] +_TAUTOMER_CACHE: OrderedDict[_TautomerCacheKey, tuple[Chem.Mol, ...]] = OrderedDict() +_TAUTOMER_CACHE_LOCK = RLock() +_ORIGINAL_GET_INTERCHANGEABLE_TAUTOMERS = peppr_contacts.get_interchangeable_tautomers +_ORIGINAL_FIND_RESONANCE_CHARGES = peppr_contacts.find_resonance_charges + +# Normal PEPPR behavior remains unchanged. Only chemically large, charged +# residues run resonance enumeration in an interruptible child process. This +# avoids an unkillable RDKit combinatorial tail while preserving the exact +# result whenever enumeration completes within the generous bound. +_RESONANCE_GUARD_MIN_ATOMS = 64 +_RESONANCE_TIMEOUT_SECONDS = 10.0 +_MAX_RESONANCE_CACHE_SIZE = 4096 +_ResonanceResult = tuple[ + NDArray[np.bool_], + NDArray[np.bool_], + NDArray[np.int_], +] +_RESONANCE_CACHE: OrderedDict[_TautomerCacheKey, _ResonanceResult] = OrderedDict() +_RESONANCE_CACHE_LOCK = RLock() + + +def _tautomer_cache_key(molecule: Chem.Mol) -> _TautomerCacheKey: + """Include atom order and PEPPR split-residue state in the cache key.""" + heavy_neighbors_property = peppr_contacts._ORIG_NUM_HEAVY_NEIGHS + atom_signature = tuple( + ( + atom.GetAtomicNum(), + atom.GetFormalCharge(), + int(atom.GetHybridization()), + atom.GetTotalNumHs(), + atom.GetIsAromatic(), + atom.GetIntProp(heavy_neighbors_property) + if atom.HasProp(heavy_neighbors_property) + else None, + ) + for atom in molecule.GetAtoms() + ) + bond_signature = tuple( + sorted( + ( + min(bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()), + max(bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()), + bond.GetBondTypeAsDouble(), + bond.GetIsAromatic(), + bond.GetIsConjugated(), + int(bond.GetStereo()), + ) + for bond in molecule.GetBonds() + ) + ) + return Chem.MolToSmiles(molecule), atom_signature, bond_signature + + +def _cached_get_interchangeable_tautomers(molecule: Chem.Mol) -> list[Chem.Mol]: + """Reuse PEPPR tautomer enumeration across ligand contact measurements.""" + key = _tautomer_cache_key(molecule) + with _TAUTOMER_CACHE_LOCK: + cached = _TAUTOMER_CACHE.get(key) + if cached is not None: + _TAUTOMER_CACHE.move_to_end(key) + return [Chem.Mol(tautomer) for tautomer in cached] + + generated = tuple( + Chem.Mol(tautomer) + for tautomer in _ORIGINAL_GET_INTERCHANGEABLE_TAUTOMERS(molecule) + ) + with _TAUTOMER_CACHE_LOCK: + _TAUTOMER_CACHE[key] = generated + _TAUTOMER_CACHE.move_to_end(key) + while len(_TAUTOMER_CACHE) > _MAX_TAUTOMER_CACHE_SIZE: + _TAUTOMER_CACHE.popitem(last=False) + return [Chem.Mol(tautomer) for tautomer in generated] + + +def _copy_resonance_result(result: _ResonanceResult) -> _ResonanceResult: + return result[0].copy(), result[1].copy(), result[2].copy() + + +def _run_resonance_worker(molecule: Chem.Mol, connection: Connection) -> None: + """Run PEPPR's exact RDKit resonance enumeration out of process.""" + try: + connection.send(("ok", _ORIGINAL_FIND_RESONANCE_CHARGES(molecule))) + except BaseException as exc: + connection.send(("error", f"{type(exc).__name__}: {exc}")) + finally: + connection.close() + + +def _deposited_charge_fallback(molecule: Chem.Mol) -> _ResonanceResult: + """Use the estimated deposited formal-charge assignment without resonance.""" + charges = np.fromiter( + (atom.GetFormalCharge() for atom in molecule.GetAtoms()), + dtype=int, + count=molecule.GetNumAtoms(), + ) + return ( + charges > 0, + charges < 0, + np.arange(molecule.GetNumAtoms(), dtype=int), + ) + + +def _bounded_find_resonance_charges(molecule: Chem.Mol) -> _ResonanceResult: + """Preserve exact PEPPR resonance behavior with a rare timeout fallback.""" + is_large_and_charged = molecule.GetNumAtoms() >= _RESONANCE_GUARD_MIN_ATOMS and any( + atom.GetFormalCharge() != 0 for atom in molecule.GetAtoms() + ) + if not is_large_and_charged: + result: _ResonanceResult = _ORIGINAL_FIND_RESONANCE_CHARGES(molecule) + return result + + key = _tautomer_cache_key(molecule) + with _RESONANCE_CACHE_LOCK: + cached = _RESONANCE_CACHE.get(key) + if cached is not None: + _RESONANCE_CACHE.move_to_end(key) + return _copy_resonance_result(cached) + + # Data ingest is Linux-only and fork lets the child reuse the already + # constructed RDKit molecule without serializing the full contact model. + context = mp.get_context("fork") + receive, send = context.Pipe(duplex=False) + process = context.Process( + target=_run_resonance_worker, + args=(molecule, send), + daemon=True, + ) + process.start() + send.close() + status = "timeout" + payload: Any = None + try: + if receive.poll(_RESONANCE_TIMEOUT_SECONDS): + status, payload = receive.recv() + finally: + receive.close() + if process.is_alive(): + process.terminate() + process.join(timeout=1.0) + if process.is_alive(): + process.kill() + process.join() + + if status == "ok": + result = cast(_ResonanceResult, payload) + elif status == "error": + raise struc.BadStructureError( + f"PEPPR resonance enumeration failed in worker: {payload}" + ) + else: + result = _deposited_charge_fallback(molecule) + log.warning( + "PEPPR resonance enumeration exceeded %.1fs for a charged " + "%d-atom residue; using its estimated deposited formal charges", + _RESONANCE_TIMEOUT_SECONDS, + molecule.GetNumAtoms(), + ) + + with _RESONANCE_CACHE_LOCK: + _RESONANCE_CACHE[key] = _copy_resonance_result(result) + _RESONANCE_CACHE.move_to_end(key) + while len(_RESONANCE_CACHE) > _MAX_RESONANCE_CACHE_SIZE: + _RESONANCE_CACHE.popitem(last=False) + return _copy_resonance_result(result) + + +peppr_contacts.get_interchangeable_tautomers = cast( + Any, _cached_get_interchangeable_tautomers +) +peppr_contacts.find_resonance_charges = cast(Any, _bounded_find_resonance_charges) +ContactMeasurement = peppr_contacts.ContactMeasurement + + +def get_symmetry_mate_contacts( + mmcif: Path | pdbx.CIFFile, contact_threshold: float = 5.0 +) -> dict[tuple[str, int], dict[tuple[str, int], dict[int, set[int]]]]: + """ + Find inter-residue contacts generated by crystallographic symmetry. + + Only contacts involving symmetry mates (not identity) are returned. + + Parameters + ---------- + mmcif : Path or CIFFile + Parsed mmCIF or a path to one (supports .gz). Passing a parsed file + avoids reading a large source entry again during ingest. + contact_threshold : float, optional + Distance cutoff in Angstrom, by default 5.0. + + Returns + ------- + dict[tuple[str, int], dict[tuple[str, int], dict[int, set[int]]]] + Mapping of (chain_id, residue_id) to partner residues, + with atom serials mapped to the symmetry image indices. + """ + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + get_unit_cell_with_altloc, + read_mmcif_file, + ) + + cif_file = mmcif if isinstance(mmcif, pdbx.CIFFile) else read_mmcif_file(mmcif) + + # Build the full unit cell (all symmetry copies) + try: + unit_cell = get_unit_cell_with_altloc( + cif_file, model=1, use_author_fields=False + ) + except Exception: + # No symmetry information (NMR, computational models) + return {} + unit_cell = unit_cell[~struc.filter_solvent(unit_cell)] + unit_cell = unit_cell[filter_heavy(unit_cell)] + + if unit_cell.box is None: + return {} + box_lengths = np.linalg.norm(unit_cell.box, axis=1) + if not np.all(np.isfinite(box_lengths)) or np.any( + box_lengths <= 2 * contact_threshold + ): + # Non-crystallographic entries can carry a placeholder 1 ร… box plus + # assembly operators (e.g. EM entry 6hbg). A periodic search radius + # spanning half a box or more is physically ambiguous and makes the + # CellList repeat a huge number of meaningless images. + log.warning( + "Skipping symmetry-mate contacts for invalid/too-small unit cell %s", + box_lengths.tolist(), + ) + return {} + + # Get ASU to determine atoms per symmetry copy + asu = get_structure_with_altloc(cif_file, model=1, use_author_fields=False) + asu = asu[~struc.filter_solvent(asu)] + asu = asu[filter_heavy(asu)] + n_asu = len(asu) + n_total = len(unit_cell) + if n_total == n_asu: + return {} + n_copies = n_total // n_asu + + # Label each atom with its symmetry image index + image_idx = np.repeat(np.arange(n_copies), n_asu) + + # Use periodic CellList to find contacts across unit cell boundaries + cell_list = struc.CellList( + unit_cell, + cell_size=contact_threshold, + periodic=True, + box=unit_cell.box, + ) + + results: dict[tuple[str, int], dict[tuple[str, int], dict[int, set[int]]]] = ( + defaultdict(lambda: defaultdict(lambda: defaultdict(set))) + ) + + # For each atom in the ASU (image 0), find contacts with symmetry mates + for i in range(n_asu): + neighbors = cell_list.get_atoms(unit_cell.coord[i], radius=contact_threshold) + for j in neighbors: + if j == i or image_idx[j] == 0: + continue + c1 = ( + unit_cell.label_asym_id[i] + if hasattr(unit_cell, "label_asym_id") + else unit_cell.chain_id[i] + ) + c2 = ( + unit_cell.label_asym_id[j] + if hasattr(unit_cell, "label_asym_id") + else unit_cell.chain_id[j] + ) + r1 = int(unit_cell.res_id[i]) if unit_cell.res_id[i] else 1 + r2 = int(unit_cell.res_id[j]) if unit_cell.res_id[j] else 1 + atom_serial = i + 1 + results[(c1, r1)][(c2, r2)][atom_serial].add(int(image_idx[j])) + + return results + + +def get_covalent_connections( + cif_data: pdbx.CIFBlock, +) -> dict[str, list[tuple[str, str]]]: + """ + Extract covalent connections from CIF block. + + Parameters + ---------- + cif_data : pdbx.CIFBlock + biotite CIF block + + Returns + ------- + dict[str, list[tuple[str, str]]] + ``conn_type -> [(end1, end2)]``; each end is a + :func:`~plinder.data.annotations.cif_utils.residue_address` with atom, + ``{auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}`` + """ + from plinder.data.annotations.cif_utils import parse_struct_conn, residue_address + + nucleobase_list = {"A", "C", "U", "G", "DA", "DC", "DG", "DT", "PSU"} + valid_types = {"covale", "metalc", "hydrog"} + + cov_dict: dict[str, list[tuple[str, str]]] = defaultdict(list) + for c in parse_struct_conn(cif_data): + if c["conn_type"] not in valid_types: + continue + if c["conn_type"] == "hydrog": + if c["comp1"].strip() not in nucleobase_list: + continue + link1 = residue_address( + c["auth_seq1"], c["comp1"], c["chain1"], c["seq1"], c["atom1"] + ) + link2 = residue_address( + c["auth_seq2"], c["comp2"], c["chain2"], c["seq2"], c["atom2"] + ) + cov_dict[c["conn_type"]].append((link1, link2)) + return cov_dict + + +def extract_ligand_links_to_neighbouring_chains( + all_covalent_dict: dict[str, list[tuple[str, str]]], + ligand_asym_id: str, + neighboring_asym_ids: set[str], + link_type: str = "covale", +) -> set[str]: + """ + Parse covalant dictionary for a given ligand and its neighbours. + + Parameters + ---------- + all_covalent_dict : dict[str, list[tuple[str, str]]] + All covalent links as defined by mmcif annotations + ligand_asym_id : str + ligand asymmetric identification string + neighboring_asym_ids : set[str] + set of neighbour asymmetric identification strings + link_type : str, optional + Covalent linkage type in the dictionary. Options include ``"covale"`` + for a covalent linkage, ``"metalc"`` for a dative bond, and + ``"hydrog"`` for a strong hydrogen bond in a nucleic acid. The + default is ``"covale"``. + + Returns + ------- + set[str] + Links between the ligand and its neighbours as ``receptor_end__ligand_end`` + + Notes + ----- + For the purpose of covalent annotations, we only consider "covale". + """ + covalent_linkages = set() + if link_type in all_covalent_dict: + for link1, link2 in all_covalent_dict[link_type]: + chain1, chain2 = link1.split(":")[2], link2.split(":")[2] + chains = {chain1, chain2} + if len(chains) == 1: + # remove linkages that are to the same chain! + continue + if ligand_asym_id not in chains: + # only if the ligand is involved + continue + # One chain is the ligand, the other a neighbouring (receptor) + # chain; emit as receptor__ligand. Match whole asym ids, which can be + # multi-character (e.g. "AA") once an entry has more than 26 chains. + if chain1 in neighboring_asym_ids and chain2 == ligand_asym_id: + covalent_linkages.add(f"{link1}__{link2}") + elif chain2 in neighboring_asym_ids and chain1 == ligand_asym_id: + covalent_linkages.add(f"{link2}__{link1}") + return covalent_linkages + + +# --------------------------------------------------------------------------- +# Bridged interaction detection +# TODO: remove once a new peppr is released with these methods. +# --------------------------------------------------------------------------- + +# Water bridge lower bound: 0.75 * VdW_sum (~2.28 A for O-O) +# avoids clashes but allows short water-mediated H-bonds. +# Upper bound: 1.15 * VdW_sum (~3.50 A for O-O), standard H-bond max. +_WATER_BRIDGE_DISTANCE_SCALING = (0.75, 1.15) + +# Metals that form coordination bonds (not spectator ions like Na/Cl/K) +_COORDINATION_METALS = frozenset( + { + "MG", + "CA", + "ZN", + "FE", + "FE2", # Fe(II) + "MN", + "CO", + "CU", + "CU1", # Cu(I) + "NI", + "CD", + "MO", + "4MO", # Mo(IV) + "6MO", # Mo(VI) + "W", + "V", + } +) +_METAL_ACCEPTOR_PATTERN = ( + "[" + "$([O])," + "$([#7;!$([nX3]);!$([NX3]-*=[!#6]);!$([NX3]-[a]);!$([NX4])])," + "$([#16])," + "$([*;-{1-};!+{1-}])" + "]" +) + + +def _find_bridged_interactions( + receptor: "struc.AtomArray", + ligand: "struc.AtomArray", + bridge_atoms: "struc.AtomArray", + receptor_pattern: str, + ligand_pattern: str, + distance_scaling: tuple[float, float], +) -> list[tuple[NDArray[np.int_], NDArray[np.int_], NDArray[np.int_]]]: + """Find interactions bridged by intermediary atoms (water or metal). + + TODO: remove once peppr has ContactMeasurement.find_bridged_interactions. + """ + import biotite.structure.info as info + from peppr.contacts import ContactMeasurement, find_atoms_by_pattern + + if bridge_atoms.array_length() == 0: + return [] + + try: + cm = ContactMeasurement(receptor, ligand) + except Exception as e: + log.warning(f"ContactMeasurement setup failed: {e}") + return [] + + receptor_matched = find_atoms_by_pattern(cm._binding_site_mol, receptor_pattern) + ligand_matched = find_atoms_by_pattern(cm._ligand_mol, ligand_pattern) + if len(receptor_matched) == 0 or len(ligand_matched) == 0: + return [] + + receptor_coords = cm._binding_site.coord[receptor_matched] + ligand_coords = cm._ligand.coord[ligand_matched] + lo, hi = sorted(distance_scaling) + + r_vdw = np.array( + [info.vdw_radius_single(e) for e in cm._binding_site.element[receptor_matched]] + ) + l_vdw = np.array( + [info.vdw_radius_single(e) for e in cm._ligand.element[ligand_matched]] + ) + + bridges: list[tuple[NDArray[np.int_], NDArray[np.int_], NDArray[np.int_]]] = [] + for bi in range(bridge_atoms.array_length()): + b_coord = bridge_atoms.coord[bi] + b_vdw = info.vdw_radius_single(bridge_atoms.element[bi]) + + r_dists = np.linalg.norm(receptor_coords - b_coord, axis=1) + r_thresholds = r_vdw + b_vdw + r_contacts = receptor_matched[ + (r_dists >= lo * r_thresholds) & (r_dists <= hi * r_thresholds) + ] + if len(r_contacts) == 0: + continue + + l_dists = np.linalg.norm(ligand_coords - b_coord, axis=1) + l_thresholds = l_vdw + b_vdw + l_contacts = ligand_matched[ + (l_dists >= lo * l_thresholds) & (l_dists <= hi * l_thresholds) + ] + if len(l_contacts) == 0: + continue + + for ri in r_contacts: + for li in l_contacts: + bridges.append( + ( + cm._binding_site_indices[ri : ri + 1], + np.array([li], dtype=int), + np.array([bi], dtype=int), + ) + ) + + return bridges + + +def find_water_bridges( + receptor: "struc.AtomArray", + ligand: "struc.AtomArray", + waters: "struc.AtomArray", + distance_scaling: tuple[float, float] = _WATER_BRIDGE_DISTANCE_SCALING, +) -> list[tuple[NDArray[np.int_], NDArray[np.int_], NDArray[np.int_]]]: + """Find water-mediated hydrogen bonds between receptor and ligand.""" + from peppr.common import ACCEPTOR_PATTERN, DONOR_PATTERN + + water_oxygens = waters[waters.element == "O"] + hbond_pattern = "[" + DONOR_PATTERN[1:-1] + "," + ACCEPTOR_PATTERN[1:-1] + "]" + return _find_bridged_interactions( + receptor, + ligand, + water_oxygens, + hbond_pattern, + hbond_pattern, + distance_scaling, + ) + + +def find_metal_bridges( + receptor: "struc.AtomArray", + ligand: "struc.AtomArray", + metals: "struc.AtomArray", + cutoff: float = 3.0, +) -> list[tuple[NDArray[np.int_], NDArray[np.int_], NDArray[np.int_]]]: + """Find metal-mediated coordination between receptor and ligand.""" + from peppr.contacts import ContactMeasurement, find_atoms_by_pattern + + coord_mask = np.isin(metals.res_name, list(_COORDINATION_METALS)) + if not np.any(coord_mask): + return [] + coord_metals = metals[coord_mask] + + try: + cm = ContactMeasurement(receptor, ligand) + except Exception as e: + log.warning(f"ContactMeasurement setup failed for metal bridges: {e}") + return [] + + receptor_matched = find_atoms_by_pattern( + cm._binding_site_mol, _METAL_ACCEPTOR_PATTERN + ) + ligand_matched = find_atoms_by_pattern(cm._ligand_mol, _METAL_ACCEPTOR_PATTERN) + if len(receptor_matched) == 0 or len(ligand_matched) == 0: + return [] + + bridges: list[tuple[NDArray[np.int_], NDArray[np.int_], NDArray[np.int_]]] = [] + for bi in range(coord_metals.array_length()): + b_coord = coord_metals.coord[bi] + r_dists = np.linalg.norm( + cm._binding_site.coord[receptor_matched] - b_coord, axis=1 + ) + r_contacts = receptor_matched[r_dists < cutoff] + if len(r_contacts) == 0: + continue + l_dists = np.linalg.norm(cm._ligand.coord[ligand_matched] - b_coord, axis=1) + l_contacts = ligand_matched[l_dists < cutoff] + if len(l_contacts) == 0: + continue + for ri in r_contacts: + for li in l_contacts: + bridges.append( + ( + cm._binding_site_indices[ri : ri + 1], + np.array([li], dtype=int), + np.array([bi], dtype=int), + ) + ) + return bridges + + +# Canonical interaction-type names recorded when a peppr detector fails, so a +# missing interaction type can be told apart from a genuinely absent one. +PEPPR_INTERACTION_TYPES = ( + "hydrogen_bonds", + "salt_bridges", + "pi_stacks", + "pi_cation", + "halogen_bonds", + "water_bridges", + "metal_complexes", +) + + +def run_peppr_interactions( + receptor: struc.AtomArray, + ligand: struc.AtomArray, + waters: struc.AtomArray, + metals: struc.AtomArray, + ligand_chain: str, +) -> tuple[dict[str, dict[int, list[str]]], set[tuple[str, int]], list[str]]: + """Compute interaction hash using peppr ContactMeasurement. + + Parameters + ---------- + receptor : AtomArray + Receptor heavy atoms. + ligand : AtomArray + Ligand heavy atoms. + waters : AtomArray + Water heavy atoms. + metals : AtomArray + Metal ion heavy atoms (used for metal bridge detection). + ligand_chain : str + Ligand chain identifier ({instance}.{chain}). + + Returns + ------- + interaction_hashes : dict + {instance.chain: {residue_number: [interaction_strings]}} + water_set : set + {(instance.chain, residue_number)} of bridging waters. + failed_interaction_types : list[str] + Interaction types (from :data:`PEPPR_INTERACTION_TYPES`) whose peppr + detector raised, so an empty result for them means "not computed", + not "none found". A failure to build the complex records all types. + """ + interaction_hashes: dict[str, dict[int, list[str]]] = {} + water_set: set[tuple[str, int]] = set() + failed_interaction_types: list[str] = [] + + try: + cm = ContactMeasurement(receptor, ligand) + except Exception as e: + components = sorted({str(name) for name in ligand.res_name}) + log.warning( + "run_peppr_interactions: peppr could not build the ligand %s + " + "binding-site complex for contact analysis; skipping its " + "interactions. Components: %s. Underlying error: %s", + ligand_chain, + components, + e, + ) + # No detector could run โ€” every type is unknown, not absent. + return interaction_hashes, water_set, list(PEPPR_INTERACTION_TYPES) + + def _add(chain: str, resnr: int, attr: str) -> None: + if chain == ligand_chain: + return + if chain not in interaction_hashes: + interaction_hashes[chain] = {} + if resnr not in interaction_hashes[chain]: + interaction_hashes[chain][resnr] = [] + interaction_hashes[chain][resnr].append(attr) + + _PROTEIN_MAINCHAIN = {"N", "CA", "C", "O"} + _NA_MAINCHAIN = {"P", "O5'", "C5'", "C4'", "C3'", "O3'"} + _mainchain_mask = ( + np.isin(receptor.atom_name, list(_PROTEIN_MAINCHAIN)) + & struc.filter_amino_acids(receptor) + ) | ( + np.isin(receptor.atom_name, list(_NA_MAINCHAIN)) + & struc.filter_nucleotides(receptor) + ) + + def _is_sidechain(atom_idx: int) -> bool: + return not _mainchain_mask[atom_idx] + + # H-bonds + try: + rec_donates, lig_donates = cm.find_hbonds() + for ri, _li in rec_donates: + c = str(receptor.chain_id[ri]) + sc = _is_sidechain(ri) + _add( + c, + int(receptor.res_id[ri]), + f"type:hydrogen_bonds__protisdon:True__sidechain:{sc}", + ) + for ri, _li in lig_donates: + c = str(receptor.chain_id[ri]) + sc = _is_sidechain(ri) + _add( + c, + int(receptor.res_id[ri]), + f"type:hydrogen_bonds__protisdon:False__sidechain:{sc}", + ) + except Exception as e: + log.warning(f"run_peppr_interactions: find_hbonds failed: {e}") + failed_interaction_types.append("hydrogen_bonds") + + # Salt bridges + try: + salt_bridges = cm.find_salt_bridges() + for ri, _li in salt_bridges: + c = str(receptor.chain_id[ri]) + _add(c, int(receptor.res_id[ri]), "type:salt_bridges__protispos:True") + except Exception as e: + log.warning(f"run_peppr_interactions: find_salt_bridges failed: {e}") + failed_interaction_types.append("salt_bridges") + + # Pi-stacking (deduplicate per residue) + try: + from biotite.structure import PiStacking + + stacking = cm.find_stacking_interactions() + seen_stacking: set[tuple[str, int, str]] = set() + for rec_idx, _lig_idx, stack_type in stacking: + ri = rec_idx[0] + c = str(receptor.chain_id[ri]) + stype = "T" if stack_type == PiStacking.PERPENDICULAR else "P" + key = (c, int(receptor.res_id[ri]), stype) + if key not in seen_stacking: + seen_stacking.add(key) + _add(c, int(receptor.res_id[ri]), f"type:pi_stacks__stack_type:{stype}") + except Exception as e: + log.warning(f"run_peppr_interactions: find_stacking_interactions failed: {e}") + failed_interaction_types.append("pi_stacks") + + # Pi-cation + try: + pi_cation = cm.find_pi_cation_interactions() + for rec_idx, _lig_idx, cation_in_receptor in pi_cation: + ri = rec_idx[0] + c = str(receptor.chain_id[ri]) + if cation_in_receptor: + _add( + c, + int(receptor.res_id[ri]), + "type:pi_cation__lig_group:Aromatic__protcharged:True", + ) + else: + _add( + c, + int(receptor.res_id[ri]), + "type:pi_cation__lig_group:Cation__protcharged:False", + ) + except Exception as e: + log.warning(f"run_peppr_interactions: find_pi_cation_interactions failed: {e}") + failed_interaction_types.append("pi_cation") + + # Halogen bonds + try: + from peppr.common import ( + ACCEPTOR_PATTERN, + HALOGEN_DISTANCE_SCALING, + HALOGEN_PATTERN, + ) + + halogen_bonds = cm.find_contacts_by_pattern( + ACCEPTOR_PATTERN, + HALOGEN_PATTERN, + HALOGEN_DISTANCE_SCALING, + ) + for ri, _li in halogen_bonds: + c = str(receptor.chain_id[ri]) + sc = _is_sidechain(ri) + _add(c, int(receptor.res_id[ri]), f"type:halogen_bonds__sidechain:{sc}") + except Exception as e: + log.warning(f"run_peppr_interactions: halogen_bonds failed: {e}") + failed_interaction_types.append("halogen_bonds") + + # Water bridges (via plinder patch โ€” peppr public doesn't have this yet) + try: + if waters.array_length() > 0: + from peppr.common import DONOR_PATTERN + from peppr.contacts import find_atoms_by_pattern + + receptor_donors = set( + find_atoms_by_pattern(cm._binding_site_mol, DONOR_PATTERN) + ) + w_bridges = find_water_bridges(receptor, ligand, waters) + for rec_idx, _lig_idx, water_idx in w_bridges: + ri = rec_idx[0] + wi = water_idx[0] + # Check if receptor atom is a donor + bs_idx = None + for j, orig_idx in enumerate(cm._binding_site_indices): + if orig_idx == ri: + bs_idx = j + break + protisdon = bs_idx in receptor_donors if bs_idx is not None else True + c = str(receptor.chain_id[ri]) + _add( + c, + int(receptor.res_id[ri]), + f"type:water_bridges__protisdon:{protisdon}", + ) + w_chain = str(waters.chain_id[wi]) + water_set.add((w_chain, int(waters.res_id[wi]))) + except Exception as e: + log.warning(f"run_peppr_interactions: find_water_bridges failed: {e}") + failed_interaction_types.append("water_bridges") + + # Metal bridges (via plinder patch โ€” peppr public doesn't have this yet) + try: + if metals.array_length() > 0: + m_bridges = find_metal_bridges(receptor, ligand, metals) + for rec_idx, _lig_idx, metal_idx in m_bridges: + ri = rec_idx[0] + mi = metal_idx[0] + c = str(receptor.chain_id[ri]) + metal_elem = metals.element[mi] + _add( + c, + int(receptor.res_id[ri]), + f"type:metal_complexes__metal_type:{metal_elem}", + ) + except Exception as e: + log.warning(f"run_peppr_interactions: find_metal_bridges failed: {e}") + failed_interaction_types.append("metal_complexes") + + return interaction_hashes, water_set, failed_interaction_types diff --git a/src/plinder/data/annotations/interface_utils.py b/src/plinder/data/annotations/interface_utils.py new file mode 100644 index 000000000..c558fdcd9 --- /dev/null +++ b/src/plinder/data/annotations/interface_utils.py @@ -0,0 +1,581 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Protein-interface detection in deposited biological assemblies.""" + +from __future__ import annotations + +from dataclasses import dataclass +from functools import cache +from pathlib import Path +from typing import TYPE_CHECKING, Iterable, Mapping + +import biotite.structure as struc +import numpy as np +import pyarrow as pa + +if TYPE_CHECKING: + from plinder.data.annotations.ligand_utils import BiounitSpatialIndex + from plinder.data.annotations.protein_utils import Chain + +PROTEIN_BACKBONE_ATOMS = frozenset({"N", "CA", "C", "O"}) +DEFAULT_MIN_INTERFACE_RESIDUES = 7 +MIN_INTERFACE_RESIDUES_METADATA_KEY = b"plinder.interface.min_interface_residues" +PRODIGY_CONTACT_RADIUS = 5.0 +ProteinChainContacts = dict[tuple[str, str], set[tuple[int, int]]] +PRODIGY_FEATURE_NAMES = ( + "CP", + "AC", + "AP", + "AA", + "ALA", + "CYS", + "GLU", + "ASP", + "GLY", + "PHE", + "ILE", + "HIS", + "MET", + "LEU", + "GLN", + "PRO", + "SER", + "ARG", + "THR", + "VAL", + "TYR", + "link_density", +) +PRODIGY_AMINO_ACID_CLASSES = { + "ALA": "A", + "CYS": "A", + "GLU": "C", + "ASP": "C", + "GLY": "A", + "PHE": "A", + "ILE": "A", + "HIS": "C", + "LYS": "C", + "MET": "A", + "LEU": "A", + "ASN": "P", + "GLN": "P", + "PRO": "A", + "SER": "P", + "ARG": "C", + "THR": "P", + "TRP": "A", + "VAL": "A", + "TYR": "A", +} +# The model and feature ordering are pinned to official PRODIGY-cryst: +# https://github.com/haddocking/prodigy-cryst/tree/29d99d535cae3014608c9394b8809619a60fcfa2 +# Its legacy scikit-learn pickle is represented as numeric arrays so the same +# trees can be evaluated on every Python version supported by Plinder. +_PRODIGY_MODEL_PATH = Path(__file__).parent / "static_files" / "prodigy_classifier.npz" + +INTERFACE_ANNOTATION_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("system_id", pa.string()), + ("system_biounit_id", pa.string()), + ("interface_chain_1", pa.string()), + ("interface_chain_2", pa.string()), + ("interface_chain_1_residue_numbers", pa.list_(pa.int32())), + ("interface_chain_1_residue_indices", pa.list_(pa.int32())), + ("interface_chain_2_residue_numbers", pa.list_(pa.int32())), + ("interface_chain_2_residue_indices", pa.list_(pa.int32())), + ("interface_num_contact_residue_pairs", pa.int64()), + ("interface_contact_area", pa.float64()), + ("prodigy_is_annotated", pa.bool_()), + ("prodigy_label", pa.string()), + ("prodigy_probability_bio", pa.float32()), + ("prodigy_link_density", pa.float32()), + ("prodigy_intermolecular_contacts", pa.int32()), + ("prodigy_charged_charged_contacts", pa.int32()), + ("prodigy_charged_polar_contacts", pa.int32()), + ("prodigy_charged_apolar_contacts", pa.int32()), + ("prodigy_polar_polar_contacts", pa.int32()), + ("prodigy_apolar_polar_contacts", pa.int32()), + ("prodigy_apolar_apolar_contacts", pa.int32()), + ] +) + + +@dataclass(frozen=True) +class ProdigyCrystalAnnotation: + """PRODIGY-cryst contact features and BIO/XTAL prediction.""" + + label: str + probability_bio: float + link_density: float + intermolecular_contacts: int + charged_charged_contacts: int + charged_polar_contacts: int + charged_apolar_contacts: int + polar_polar_contacts: int + apolar_polar_contacts: int + apolar_apolar_contacts: int + + +def interface_system_id( + pdb_id: str, + biounit_id: str, + chain_1: str, + chain_2: str, +) -> str: + """Return the system ID for an unordered assembly-chain pair.""" + if chain_1 == chain_2: + raise ValueError("an interface requires two distinct chain instances") + first, second = sorted((str(chain_1), str(chain_2))) + return f"{pdb_id.lower()}__{biounit_id}__{first}--{second}" + + +@dataclass(frozen=True) +class ProteinInterface: + """One unordered protein-chain interface in one biological assembly.""" + + pdb_id: str + biounit_id: str + chain_1: str + chain_2: str + chain_1_residue_numbers: tuple[int, ...] + chain_1_residue_indices: tuple[int, ...] + chain_2_residue_numbers: tuple[int, ...] + chain_2_residue_indices: tuple[int, ...] + num_contact_residue_pairs: int + prodigy: ProdigyCrystalAnnotation | None = None + # Voronota-LT contact area (ร…ยฒ) between the two chains in the full + # assembly; None when the assembly tessellation was skipped or failed. + contact_area: float | None = None + + def __post_init__(self) -> None: + if self.chain_1 >= self.chain_2: + raise ValueError("interface chains must use canonical sorted ordering") + if len(self.chain_1_residue_numbers) != len(self.chain_1_residue_indices): + raise ValueError("chain 1 interface residue mappings have unequal lengths") + if len(self.chain_2_residue_numbers) != len(self.chain_2_residue_indices): + raise ValueError("chain 2 interface residue mappings have unequal lengths") + if self.num_contact_residue_pairs < 1: + raise ValueError("an interface must contain at least one residue contact") + + @property + def system_id(self) -> str: + return interface_system_id( + self.pdb_id, + self.biounit_id, + self.chain_1, + self.chain_2, + ) + + def to_row(self) -> dict[str, object]: + """Return one Arrow-compatible annotation row.""" + row: dict[str, object] = { + "entry_pdb_id": self.pdb_id, + "system_id": self.system_id, + "system_biounit_id": self.biounit_id, + "interface_chain_1": self.chain_1, + "interface_chain_2": self.chain_2, + "interface_chain_1_residue_numbers": list(self.chain_1_residue_numbers), + "interface_chain_1_residue_indices": list(self.chain_1_residue_indices), + "interface_chain_2_residue_numbers": list(self.chain_2_residue_numbers), + "interface_chain_2_residue_indices": list(self.chain_2_residue_indices), + "interface_num_contact_residue_pairs": self.num_contact_residue_pairs, + "interface_contact_area": self.contact_area, + "prodigy_is_annotated": self.prodigy is not None, + } + prodigy_fields = { + "prodigy_label": "label", + "prodigy_probability_bio": "probability_bio", + "prodigy_link_density": "link_density", + "prodigy_intermolecular_contacts": "intermolecular_contacts", + "prodigy_charged_charged_contacts": "charged_charged_contacts", + "prodigy_charged_polar_contacts": "charged_polar_contacts", + "prodigy_charged_apolar_contacts": "charged_apolar_contacts", + "prodigy_polar_polar_contacts": "polar_polar_contacts", + "prodigy_apolar_polar_contacts": "apolar_polar_contacts", + "prodigy_apolar_apolar_contacts": "apolar_apolar_contacts", + } + row.update( + { + column: ( + getattr(self.prodigy, attribute) + if self.prodigy is not None + else None + ) + for column, attribute in prodigy_fields.items() + } + ) + return row + + +@cache +def _load_prodigy_classifier() -> dict[str, np.ndarray]: + """Load the official PRODIGY-cryst random forest once per process.""" + if not _PRODIGY_MODEL_PATH.is_file(): + raise FileNotFoundError( + f"missing packaged PRODIGY-cryst classifier: {_PRODIGY_MODEL_PATH}" + ) + with np.load(_PRODIGY_MODEL_PATH, allow_pickle=False) as model: + arrays = {name: model[name] for name in model.files} + if tuple(str(value) for value in arrays["feature_names"]) != PRODIGY_FEATURE_NAMES: + raise ValueError("packaged PRODIGY-cryst classifier has incompatible features") + if tuple(str(value) for value in arrays["classes"]) != ("BIO", "XTAL"): + raise ValueError("packaged PRODIGY-cryst classifier has incompatible classes") + return arrays + + +def _predict_prodigy_probability(features: np.ndarray) -> tuple[str, float]: + """Evaluate the exact trees from official PRODIGY-cryst.""" + model = _load_prodigy_classifier() + offsets = model["tree_offsets"] + left = model["children_left"] + right = model["children_right"] + node_features = model["feature"] + thresholds = model["threshold"] + leaf_probabilities = model["probability"] + probabilities = np.zeros(2, dtype=np.float64) + for tree_index in range(len(offsets) - 1): + node = int(offsets[tree_index]) + while left[node] >= 0: + if features[node_features[node]] <= thresholds[node]: + node = int(left[node]) + else: + node = int(right[node]) + probabilities += leaf_probabilities[node] + probabilities /= len(offsets) - 1 + return ("BIO" if probabilities[0] >= probabilities[1] else "XTAL"), float( + probabilities[0] + ) + + +def annotate_prodigy_crystal_interface( + atoms: struc.AtomArray, + *, + chain_1: str, + chain_2: str, + spatial_index: BiounitSpatialIndex, +) -> ProdigyCrystalAnnotation | None: + """Classify one chain interface using official PRODIGY-cryst. + + Its contact definitions, feature ordering and fixed random forest are + preserved. Biotite supplies the already reconstructed biological + assembly, and NumPy evaluates the legacy scikit-learn trees. + Interfaces containing unsupported modified residues remain in the dataset + with null PRODIGY fields. + """ + chain_1_mask = atoms.chain_id == chain_1 + chain_2_mask = atoms.chain_id == chain_2 + if not np.any(chain_1_mask) or not np.any(chain_2_mask): + raise ValueError( + f"interface chains are absent from assembly: {chain_1}, {chain_2}" + ) + chain_2_atom_mask = np.asarray(chain_2_mask, dtype=bool) + contact_pairs: set[tuple[tuple[int, str], tuple[int, str]]] = set() + chain_1_indices = np.flatnonzero(chain_1_mask) + for atom_index in chain_1_indices: + neighbors = np.asarray( + spatial_index.cell_list.get_atoms( + atoms.coord[atom_index], radius=PRODIGY_CONTACT_RADIUS + ), + dtype=int, + ).reshape(-1) + neighbors = neighbors[(neighbors >= 0) & (neighbors < len(atoms))] + neighbors = neighbors[chain_2_atom_mask[neighbors]] + residue_1 = (int(atoms.res_id[atom_index]), str(atoms.ins_code[atom_index])) + for target_index in neighbors: + residue_2 = ( + int(atoms.res_id[target_index]), + str(atoms.ins_code[target_index]), + ) + contact_pairs.add((residue_1, residue_2)) + if not contact_pairs: + return None + + residue_name_1 = { + (int(atoms.res_id[index]), str(atoms.ins_code[index])): str( + atoms.res_name[index] + ) + for index in np.flatnonzero(chain_1_mask) + } + residue_name_2 = { + (int(atoms.res_id[index]), str(atoms.ins_code[index])): str( + atoms.res_name[index] + ) + for index in np.flatnonzero(chain_2_mask) + } + contacted_residue_names = { + residue_name_1[residue_1] for residue_1, _ in contact_pairs + } | {residue_name_2[residue_2] for _, residue_2 in contact_pairs} + if not contacted_residue_names.issubset(PRODIGY_AMINO_ACID_CLASSES): + return None + bins = {name: 0 for name in ("AA", "PP", "CC", "AP", "CP", "AC")} + bins.update({name: 0 for name in PRODIGY_AMINO_ACID_CLASSES}) + for residue_1, residue_2 in contact_pairs: + name_1 = residue_name_1[residue_1] + name_2 = residue_name_2[residue_2] + contact_type = "".join( + sorted( + ( + PRODIGY_AMINO_ACID_CLASSES[name_1], + PRODIGY_AMINO_ACID_CLASSES[name_2], + ) + ) + ) + bins[contact_type] += 1 + bins[name_1] += 1 + bins[name_2] += 1 + contacted_1 = {pair[0] for pair in contact_pairs} + contacted_2 = {pair[1] for pair in contact_pairs} + link_density = len(contact_pairs) / (len(contacted_1) * len(contacted_2)) + features = np.asarray( + [float(bins[name]) for name in PRODIGY_FEATURE_NAMES[:-1]] + [link_density], + dtype=np.float64, + ) + label, probability_bio = _predict_prodigy_probability(features) + return ProdigyCrystalAnnotation( + label=label, + probability_bio=probability_bio, + link_density=link_density, + intermolecular_contacts=len(contact_pairs), + charged_charged_contacts=bins["CC"], + charged_polar_contacts=bins["CP"], + charged_apolar_contacts=bins["AC"], + polar_polar_contacts=bins["PP"], + apolar_polar_contacts=bins["AP"], + apolar_apolar_contacts=bins["AA"], + ) + + +def _asym_id(instance_chain: str) -> str: + """Extract a label asym ID from a ``copy.asym`` assembly-chain ID.""" + try: + _, asym_id = instance_chain.split(".", maxsplit=1) + except ValueError as exc: + raise ValueError( + f"biological-assembly chain has no copy prefix: {instance_chain!r}" + ) from exc + return asym_id + + +def _residue_mappings( + *, + instance_chain: str, + residue_numbers: Iterable[int], + chains: Mapping[str, Chain], +) -> tuple[tuple[int, ...], tuple[int, ...]]: + """Map resolved label sequence numbers to zero-based structure indices.""" + asym_id = _asym_id(instance_chain) + chain = chains[asym_id] + numbers = tuple(sorted(set(int(value) for value in residue_numbers))) + try: + indices = tuple(int(chain.residues[number].index) for number in numbers) + except KeyError as exc: + raise ValueError( + f"assembly interface residue is absent from ASU chain {asym_id}: " + f"{exc.args[0]}" + ) from exc + return numbers, indices + + +def find_protein_chain_contacts( + atoms: struc.AtomArray, + *, + chains: Mapping[str, Chain], + contact_radius: float, + spatial_index: BiounitSpatialIndex, +) -> ProteinChainContacts: + """Return residue contacts between every pair of polypeptide chains.""" + if contact_radius <= 0: + raise ValueError("protein contact radius must be positive") + if spatial_index.max_radius < contact_radius: + raise ValueError( + "protein contact radius exceeds the biological-assembly index radius" + ) + protein_chains = { + instance_chain + for instance_chain in spatial_index.chain_ids + if (chain := chains.get(_asym_id(instance_chain))) is not None + and "polypeptide" in chain.chain_type_str.lower() + } + if len(protein_chains) < 2: + return {} + + protein_backbone = np.fromiter( + ( + str(instance_chain) in protein_chains + and str(atom_name) in PROTEIN_BACKBONE_ATOMS + for instance_chain, atom_name in zip(atoms.chain_id, atoms.atom_name) + ), + dtype=bool, + count=len(atoms), + ) + contacts: ProteinChainContacts = {} + for atom_index in np.flatnonzero(protein_backbone): + neighbors = np.asarray( + spatial_index.cell_list.get_atoms( + atoms.coord[atom_index], radius=contact_radius + ), + dtype=int, + ).reshape(-1) + neighbors = neighbors[(neighbors > atom_index) & (neighbors < len(atoms))] + neighbors = neighbors[protein_backbone[neighbors]] + query_chain = str(atoms.chain_id[atom_index]) + query_residue = int(atoms.res_id[atom_index]) + for target_index in neighbors: + target_chain = str(atoms.chain_id[target_index]) + if target_chain == query_chain: + continue + target_residue = int(atoms.res_id[target_index]) + if query_chain < target_chain: + key = (query_chain, target_chain) + residue_pair = (query_residue, target_residue) + else: + key = (target_chain, query_chain) + residue_pair = (target_residue, query_residue) + contacts.setdefault(key, set()).add(residue_pair) + return contacts + + +def detect_protein_interfaces( + atoms: struc.AtomArray, + *, + pdb_id: str, + biounit_id: str, + chains: Mapping[str, Chain], + contact_radius: float = 10.0, + min_chain_length: int = 12, + min_interface_residues: int = DEFAULT_MIN_INTERFACE_RESIDUES, + annotate_prodigy: bool = True, + spatial_index: BiounitSpatialIndex | None = None, + chain_pair_contact_areas: Mapping[tuple[str, str], float] | None = None, + chain_contacts: ProteinChainContacts | None = None, +) -> list[ProteinInterface]: + """Detect protein-chain interfaces from backbone contacts. + + Every eligible polypeptide chain has a SEQRES length of at least + ``min_chain_length``. A residue belongs to an interface when one of its + ``N``, ``CA``, ``C`` or ``O`` atoms lies within ``contact_radius`` of a + backbone atom in another eligible assembly-chain instance. Interfaces + are retained only when both sides contain at least + ``min_interface_residues`` resolved residues. + + ``chain_pair_contact_areas`` are the assembly-wide Voronota-LT areas keyed + by sorted chain pair; when given, each interface records its pair's area + (0.0 for backbone-defined interfaces without atomic contact), otherwise + ``contact_area`` stays ``None``. + """ + if contact_radius <= 0: + raise ValueError("interface contact radius must be positive") + if min_chain_length < 1 or min_interface_residues < 1: + raise ValueError("interface chain and residue limits must be positive") + if spatial_index is None: + from plinder.data.annotations.ligand_utils import BiounitSpatialIndex + + spatial_index = BiounitSpatialIndex.from_atoms(atoms, contact_radius) + elif spatial_index.max_radius < contact_radius: + raise ValueError( + "interface contact radius exceeds the biological-assembly index radius" + ) + + eligible_chains = { + instance_chain + for instance_chain in spatial_index.chain_ids + if (chain := chains.get(_asym_id(instance_chain))) is not None + and "polypeptide" in chain.chain_type_str.lower() + and chain.length >= min_chain_length + } + if len(eligible_chains) < 2: + return [] + + contacts = ( + find_protein_chain_contacts( + atoms, + chains=chains, + contact_radius=contact_radius, + spatial_index=spatial_index, + ) + if chain_contacts is None + else chain_contacts + ) + + interfaces: list[ProteinInterface] = [] + for (chain_1, chain_2), residue_pairs in sorted(contacts.items()): + if chain_1 not in eligible_chains or chain_2 not in eligible_chains: + continue + chain_1_numbers, chain_1_indices = _residue_mappings( + instance_chain=chain_1, + residue_numbers=(pair[0] for pair in residue_pairs), + chains=chains, + ) + chain_2_numbers, chain_2_indices = _residue_mappings( + instance_chain=chain_2, + residue_numbers=(pair[1] for pair in residue_pairs), + chains=chains, + ) + if ( + len(chain_1_numbers) < min_interface_residues + or len(chain_2_numbers) < min_interface_residues + ): + continue + interfaces.append( + ProteinInterface( + pdb_id=pdb_id.lower(), + biounit_id=str(biounit_id), + chain_1=chain_1, + chain_2=chain_2, + chain_1_residue_numbers=chain_1_numbers, + chain_1_residue_indices=chain_1_indices, + chain_2_residue_numbers=chain_2_numbers, + chain_2_residue_indices=chain_2_indices, + num_contact_residue_pairs=len(residue_pairs), + contact_area=( + None + if chain_pair_contact_areas is None + else float(chain_pair_contact_areas.get((chain_1, chain_2), 0.0)) + ), + prodigy=( + annotate_prodigy_crystal_interface( + atoms, + chain_1=chain_1, + chain_2=chain_2, + spatial_index=spatial_index, + ) + if annotate_prodigy + else None + ), + ) + ) + return interfaces + + +def protein_interfaces_to_table( + interfaces: Iterable[ProteinInterface], + *, + min_interface_residues: int = DEFAULT_MIN_INTERFACE_RESIDUES, +) -> pa.Table: + """Return a typed table with the ingest threshold in schema metadata.""" + if min_interface_residues < 1: + raise ValueError("minimum interface residues must be positive") + schema = INTERFACE_ANNOTATION_SCHEMA.with_metadata( + {MIN_INTERFACE_RESIDUES_METADATA_KEY: str(min_interface_residues).encode()} + ) + return pa.Table.from_pylist( + [interface.to_row() for interface in interfaces], + schema=schema, + ) + + +def min_interface_residues_from_schema(schema: pa.Schema) -> int: + """Read the interface threshold recorded on an interface table.""" + metadata = schema.metadata or {} + value = metadata.get(MIN_INTERFACE_RESIDUES_METADATA_KEY) + if value is None: + raise ValueError("interface table does not record its minimum residue count") + try: + threshold = int(value) + except (TypeError, ValueError) as exc: + raise ValueError("invalid minimum interface residue metadata") from exc + if threshold < 1: + raise ValueError("minimum interface residues must be positive") + return threshold diff --git a/src/plinder/data/annotations/ligand_utils.py b/src/plinder/data/annotations/ligand_utils.py new file mode 100644 index 000000000..dbf33cca9 --- /dev/null +++ b/src/plinder/data/annotations/ligand_utils.py @@ -0,0 +1,2501 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import logging +import typing as ty +from collections import Counter, defaultdict +from dataclasses import dataclass +from functools import cache, cached_property +from pathlib import Path + +import biotite.structure as struc +import numpy as np +import numpy.typing as npt +from pydantic import BeforeValidator, Field +from rdkit import Chem, RDLogger +from rdkit.Chem import QED, Crippen, rdMolDescriptors +from rdkit.Chem.rdchem import Mol + +from plinder.core.utils.config import get_config +from plinder.core.utils.constants import BASE_DIR +from plinder.core.utils.sanitize import mol_from_smiles +from plinder.data.annotations.affinity import matched_affinity +from plinder.data.annotations.contact_areas import partner_contact_areas +from plinder.data.annotations.interaction_utils import ( + extract_ligand_links_to_neighbouring_chains, + run_peppr_interactions, +) +from plinder.data.annotations.protein_utils import ( + Chain, + UnobservedAtom, +) +from plinder.data.annotations.utils import ( + DocBaseModel, + description_excluded_from_flat_export, +) + +LOG = logging.getLogger(__name__) + + +@dataclass +class BiounitSpatialIndex: + """Reusable spatial and hierarchy index for one biological assembly.""" + + cell_list: struc.CellList + residue_starts: npt.NDArray[np.int_] + chain_segments: dict[str, list[tuple[int, int]]] + max_radius: float + bond_neighbors: npt.NDArray[np.integer[ty.Any]] | None + bond_types: npt.NDArray[np.integer[ty.Any]] | None + + @classmethod + def from_atoms( + cls, + atoms: struc.AtomArray, + max_radius: float, + ) -> "BiounitSpatialIndex": + """Build the expensive whole-assembly indexes exactly once.""" + if max_radius <= 0: + raise ValueError("max_radius must be positive") + chain_starts = struc.get_chain_starts(atoms, add_exclusive_stop=True) + chain_segments: dict[str, list[tuple[int, int]]] = defaultdict(list) + for start, stop in zip(chain_starts[:-1], chain_starts[1:]): + chain_segments[str(atoms.chain_id[start])].append((int(start), int(stop))) + if atoms.bonds is None: + bond_neighbors = None + bond_types = None + else: + bond_neighbors, bond_types = atoms.bonds.get_all_bonds() + return cls( + cell_list=struc.CellList(atoms, max_radius), + residue_starts=ty.cast( + npt.NDArray[np.int_], + struc.get_residue_starts(atoms, add_exclusive_stop=True), + ), + chain_segments=dict(chain_segments), + max_radius=max_radius, + bond_neighbors=bond_neighbors, + bond_types=bond_types, + ) + + @property + def chain_ids(self) -> list[str]: + """Return chain IDs in their original assembly order.""" + return list(self.chain_segments) + + def atom_indices_for_chain(self, chain_id: str) -> npt.NDArray[np.int_]: + """Return sorted atom indices for a possibly segmented chain.""" + segments = self.chain_segments.get(chain_id, []) + if not segments: + return np.array([], dtype=int) + return ty.cast( + npt.NDArray[np.int_], + np.concatenate( + [np.arange(start, stop, dtype=int) for start, stop in segments] + ), + ) + + def atom_indices_near( + self, + coordinates: npt.NDArray[np.floating[ty.Any]], + radius: float, + ) -> npt.NDArray[np.int_]: + """Return sorted unique atom indices within *radius* of coordinates.""" + if radius > self.max_radius: + raise ValueError( + f"query radius {radius} exceeds indexed radius {self.max_radius}" + ) + nearby: list[npt.NDArray[np.int_]] = [] + for coordinate in coordinates: + indices = ty.cast( + npt.NDArray[np.int_], + self.cell_list.get_atoms(coordinate, radius=radius), + ) + valid = indices[indices >= 0] + if valid.size: + nearby.append(valid) + if not nearby: + return np.array([], dtype=int) + return ty.cast(npt.NDArray[np.int_], np.unique(np.concatenate(nearby))) + + def complete_residue_indices_near( + self, + coordinates: npt.NDArray[np.floating[ty.Any]], + radius: float, + ) -> npt.NDArray[np.int_]: + """Expand nearby atom hits to their complete residues.""" + nearby = self.atom_indices_near(coordinates, radius) + if nearby.size == 0: + return nearby + residue_indices = np.unique( + np.searchsorted(self.residue_starts, nearby, side="right") - 1 + ) + return ty.cast( + npt.NDArray[np.int_], + np.concatenate( + [ + np.arange( + self.residue_starts[index], + self.residue_starts[index + 1], + dtype=int, + ) + for index in residue_indices + ] + ), + ) + + def take_atoms( + self, + atoms: struc.AtomArray, + indices: npt.NDArray[np.int_], + *, + include_bonds: bool, + ) -> struc.AtomArray: + """Take a subarray without globally reindexing every bond. + + ``AtomArray.__getitem__`` delegates to ``BondList.__getitem__``, which + scans the full assembly bond graph even when only a few local atoms are + requested. Rebuilding the selected adjacency from ``get_bonds()`` is + equivalent and scales with the local slice instead. + """ + subset = struc.AtomArray(len(indices)) + subset.coord = atoms.coord[indices] + for category in atoms.get_annotation_categories(): + subset.set_annotation(category, atoms.get_annotation(category)[indices]) + if atoms.box is not None: + subset.box = atoms.box.copy() + if ( + include_bonds + and self.bond_neighbors is not None + and self.bond_types is not None + ): + selected = { + int(global_index): local_index + for local_index, global_index in enumerate(indices) + } + bonds = struc.BondList(len(indices)) + for local_index, global_index in enumerate(indices): + neighbors = self.bond_neighbors[global_index] + bond_types = self.bond_types[global_index] + for neighbor, bond_type in zip(neighbors, bond_types): + if neighbor < 0: + continue + other_local_index = selected.get(int(neighbor)) + if ( + other_local_index is not None + and local_index < other_local_index + ): + bonds.add_bond( + local_index, + other_local_index, + int(bond_type), + ) + subset.bonds = bonds + return subset + + +def get_water_chain_ids(atoms: struc.AtomArray) -> set[str]: + """Return chain IDs whose atoms are all classified as solvent. + + Computing the solvent mask once avoids repeatedly slicing a potentially + large biological assembly for every ligand in that assembly. + """ + solvent_mask = struc.filter_solvent(atoms) + solvent_chains = set(str(chain_id) for chain_id in atoms.chain_id[solvent_mask]) + non_solvent_chains = set( + str(chain_id) for chain_id in atoms.chain_id[~solvent_mask] + ) + return solvent_chains - non_solvent_chains + + +def _template_from_user_smiles( + comp_id: str, + smiles: str, + cif_atom_names: list[str], +) -> "Chem.Mol | None": + """Build a stereo-assigned template Mol from a user-supplied SMILES. + + Used as a CCD fallback when a custom residue (e.g. Boltz ``LIG``) is + not in the Chemical Component Dictionary. Assumes the SMILES + heavy-atom parse order matches the CIF heavy-atom order โ€” the same + positional convention used by :func:`assign_bond_orders_from_smiles`. + + Stereo is assigned from SMILES parity tags (``@``/``@@``) directly, + no 3D embed needed. PDB atom names from the CIF are stamped onto the + template atoms so :func:`compare_stereo_to_template` can match by name. + + Returns ``None`` if the SMILES can't be parsed or the heavy-atom + count disagrees with the CIF (the caller then falls back to ``None`` + for stereo_matches, matching pre-existing behaviour). + """ + # Tolerant parse (over-valent boron/main-group centres), consistent with the + # rest of the ligand-SMILES pipeline; None (unparseable) falls back to no + # stereo check, as before. mol_from_smiles perceives stereo (atom @/@@ and + # double-bond E/Z), which compare_stereo_to_template reads. + mol = mol_from_smiles(smiles) + if mol is None: + return None + mol = Chem.RemoveHs(mol, sanitize=False) + if mol.GetNumAtoms() != len(cif_atom_names): + LOG.warning( + f"_template_from_user_smiles: atom count mismatch for {comp_id} " + f"({mol.GetNumAtoms()} in SMILES vs {len(cif_atom_names)} in CIF) โ€” " + "skipping SMILES-based stereo check" + ) + return None + # Stereo comes from the SMILES parity tags (@/@@ and /\), which the parse + # records on the atoms/bonds and RemoveHs(sanitize=False) preserves; + # compare_stereo_to_template reads them to check chiral handedness and E/Z. + for atom, atom_name in zip(mol.GetAtoms(), cif_atom_names): + info = Chem.AtomPDBResidueInfo() + info.SetName(atom_name) + info.SetResidueName(comp_id) + info.SetResidueNumber(1) + atom.SetMonomerInfo(info) + return mol + + +def _check_stereo_vs_template( + resolved_mol: "Chem.Mol", + custom_templates: dict[str, "Chem.Mol"] | None = None, + ccd_code_dict: dict[str, str] | None = None, +) -> bool | None: + """Compare resolved 3D stereo against a stereo template per residue. + + Template source precedence: + 1. ``custom_templates[resname]`` if provided โ€” user-supplied SMILES + templates win over CCD because the caller explicitly knows CCD + is wrong or missing (biotite ships a generic placeholder for + some codes like ``LIG`` that would otherwise silently hide + stereo mismatches). + 2. A mapped CCD template from ``ccd_code_dict``, with its CCD atoms + graph-matched and renamed to the custom CIF atom names. + 3. :func:`_get_ccd_mol(resname)` โ€” CCD ideal coordinates. + 4. Return ``None`` for this residue if neither source yields a + template. + + Delegates to :func:`compare_stereo_to_template` for the actual + handedness comparison. Handles multi-residue ligands (e.g. glycans) by + checking each residue copy independently. + + Returns ``True`` if all residues match or are achiral, ``False`` if + any stereo mismatch, ``None`` if no template was available for any + residue. + """ + from plinder.core.structure.smallmols_utils import compare_stereo_to_template + + # Group atoms by (resname, res_id) to handle repeated residue names + residue_atoms: dict[tuple[str, int], list[int]] = {} + for atom in resolved_mol.GetAtoms(): + info = atom.GetPDBResidueInfo() + if info is None: + raise ValueError( + f"Atom {atom.GetIdx()} in resolved mol has no PDB residue info" + ) + key = (info.GetResidueName().strip(), info.GetResidueNumber()) + residue_atoms.setdefault(key, []).append(atom.GetIdx()) + + results: list[bool | None] = [] + for (resname, res_id), atom_indices in residue_atoms.items(): + frag = Chem.RWMol(resolved_mol) + remove = [ + a.GetIdx() + for a in resolved_mol.GetAtoms() + if a.GetIdx() not in atom_indices + ] + frag.BeginBatchEdit() + for idx in sorted(remove, reverse=True): + frag.RemoveAtom(idx) + frag.CommitBatchEdit() + fragment_mol = frag.GetMol() + + # User-supplied custom templates take precedence over CCD: if + # the caller provided a SMILES template for this residue, they + # explicitly know CCD is wrong or missing (biotite ships a + # generic placeholder for some codes like "LIG" that would + # otherwise hide stereo mismatches). + template_mol = None + if custom_templates is not None: + template_mol = custom_templates.get(resname) + if template_mol is None: + reference_code = (ccd_code_dict or {}).get(resname, resname) + template_mol = _get_ccd_mol(reference_code) + if template_mol is not None and reference_code != resname: + template_mol = _template_with_fragment_atom_names( + template_mol, + fragment_mol, + custom_comp_id=resname, + reference_code=reference_code, + ) + if template_mol is None: + results.append(None) + continue + + try: + results.append(compare_stereo_to_template(fragment_mol, template_mol)) + except Exception as e: + LOG.warning(f"Stereo comparison failed for {resname}:{res_id}: {e}") + results.append(None) + + if not results: + return None + if any(r is False for r in results): + return False + if any(r is True for r in results): + return True + return None + + +def _template_with_fragment_atom_names( + template_mol: "Chem.Mol", + fragment_mol: "Chem.Mol", + *, + custom_comp_id: str, + reference_code: str, +) -> "Chem.Mol | None": + """Rename a mapped CCD template using its graph match to a CIF residue.""" + if template_mol.GetNumAtoms() != fragment_mol.GetNumAtoms(): + LOG.warning( + "Mapped CCD stereo template atom count differs for %s -> %s", + custom_comp_id, + reference_code, + ) + return None + match = fragment_mol.GetSubstructMatch(template_mol, useChirality=False) + if len(match) != template_mol.GetNumAtoms(): + LOG.warning( + "Mapped CCD stereo template cannot be graph-matched for %s -> %s", + custom_comp_id, + reference_code, + ) + return None + mapped = Chem.Mol(template_mol) + for template_atom, fragment_index in zip(mapped.GetAtoms(), match): + fragment_info = fragment_mol.GetAtomWithIdx(fragment_index).GetPDBResidueInfo() + if fragment_info is None: + return None + info = Chem.AtomPDBResidueInfo() + info.SetName(fragment_info.GetName()) + info.SetResidueName(custom_comp_id) + info.SetResidueNumber(1) + template_atom.SetMonomerInfo(info) + return mapped + + +@cache +def _get_ccd_mol(comp_id: str) -> "Chem.Mol | None": + """Return a sanitized RDKit Mol for a CCD component, or None if absent. + + Thin, None-safe wrapper over ``cif_utils._get_ccd_atomarray``. biotite has no + stereo tags, so ``atoms_to_rdkit_mol`` perceives stereo (R/S and E/Z) from the + ideal 3D coordinates via ``AssignStereochemistryFrom3D``. + """ + from plinder.data.annotations.cif_utils import ( + _get_ccd_atomarray, + atoms_to_rdkit_mol, + ) + + atoms = _get_ccd_atomarray(comp_id) + if atoms is None: + return None + try: + return atoms_to_rdkit_mol(atoms) + except Exception as e: + LOG.warning(f"Failed to build RDKit mol for {comp_id}: {e}") + return None + + +def _get_ccd_smiles(comp_id: str) -> str | None: + """Get SMILES from a CCD component, with stereochemistry from ideal 3D.""" + mol = _get_ccd_mol(comp_id) + if mol is None: + return None + return str(Chem.MolToSmiles(mol)) + + +CcdComponents = tuple[str, ...] + + +def ccd_components(ccd_code: str | None) -> CcdComponents: + """A code's components, sorted, so list membership ignores traversal order.""" + return tuple(sorted((ccd_code or "").split("-"))) + + +def lig_has_dummies( + ligand_code: str, + dummy_lig_list: list[str] = [ + # "DUM", # OBS -> UNX (already listed below) + "UNX", + "ASX", + "GLX", + "UNL", + "UNK", + "UPL", + "DN", + "N", + ], +) -> bool: + """Check for ccd codes containing dummy/unknown entries + + Args: + ligand_code str: ligand CCD code + dummy_lig_list (list, optional): list of ccd codes for unknown or dummy entries. + Defaults to ['UNX', 'UNL', 'UNK', 'UPL', 'DN', 'N']. + + Returns: + bool: if ligand considered as dummy and treated as artifact + """ + # check for dummy list including composites, too! + return len(set(ligand_code.split("-")).intersection(dummy_lig_list)) > 0 + + +# lazy evaluate data fetches referenced as module globals +COFACTORS: set[CcdComponents] | None = None +# RDKit canonical SMILES of the cofactor / artifact reference molecules. Matching +# on structure (not CCD code) classifies a ligand that is the same molecule under +# a *different current* code โ€” the real "synonym" case. No "obsolete" codes. +COFACTOR_SMILES: set[str] | None = None +ARTIFACT_SMILES: set[str] | None = None +# instantiate artifact list once and reuse variable +ARTIFACTS: set[CcdComponents] | None = None +BINDING_AFFINITY: dict[str, ty.Any] | None = None + + +_OLIGO_SMARTS = { + "peptide": Chem.MolFromSmarts("C(=O)C[N;D2,D3]C(=[O;D1])CN"), + "saccharide": Chem.MolFromSmarts("O-[C;R0,R1]-[C;R0,R1]-[O,S;R0;D2]-[C;R1]-[O;R1]"), + "nucleotide": Chem.MolFromSmarts("P(=O)([O-,OH])(OC[C;r5])O[C;r5]"), +} +_POLYMER_CLASS_FIELDS = tuple( + f"is_{size}{family}" + for family in ("saccharide", "nucleotide", "peptide") + for size in ("mono", "oligo") +) + + +def _has_nucleobase_attachment(mol: Mol, ring: set[int]) -> bool: + """Return whether a sugar-ring carbon is bonded to a ring nitrogen.""" + for atom_index in ring: + atom = mol.GetAtomWithIdx(atom_index) + if atom.GetAtomicNum() != 6: + continue + for neighbor in atom.GetNeighbors(): + if ( + neighbor.GetIdx() not in ring + and neighbor.GetAtomicNum() == 7 + and neighbor.IsInRing() + ): + return True + return False + + +def _sugar_and_nucleotide_unit_counts(mol: Mol) -> tuple[int, int]: + """Count conservative sugar and phosphorylated nucleoside ring motifs.""" + saccharide_units = 0 + nucleotide_units = 0 + phosphorus = [atom.GetIdx() for atom in mol.GetAtoms() if atom.GetAtomicNum() == 15] + for atom_ring in mol.GetRingInfo().AtomRings(): + if len(atom_ring) not in {5, 6}: + continue + ring = set(atom_ring) + atoms = [mol.GetAtomWithIdx(index) for index in atom_ring] + atomic_numbers = [atom.GetAtomicNum() for atom in atoms] + if any(atom.GetIsAromatic() for atom in atoms): + continue + if atomic_numbers.count(8) != 1 or atomic_numbers.count(6) != len(atoms) - 1: + continue + + has_nucleobase = _has_nucleobase_attachment(mol, ring) + close_to_phosphate = any( + len(Chem.GetShortestPath(mol, ring_index, phosphorus_index)) - 1 <= 3 + for ring_index in ring + for phosphorus_index in phosphorus + ) + if has_nucleobase and close_to_phosphate: + nucleotide_units += 1 + continue + if has_nucleobase: + # A nucleoside sugar is not a saccharide ligand class. + continue + + external_oxygen_neighbors = { + neighbor.GetIdx() + for atom_index in ring + for neighbor in mol.GetAtomWithIdx(atom_index).GetNeighbors() + if neighbor.GetIdx() not in ring and neighbor.GetAtomicNum() == 8 + } + if len(external_oxygen_neighbors) >= 2: + saccharide_units += 1 + return saccharide_units, nucleotide_units + + +def _peptide_unit_count(mol: Mol) -> int: + """Count alpha-amino-acid backbone centers in a molecule.""" + units = 0 + for atom in mol.GetAtoms(): + if ( + atom.GetAtomicNum() != 6 + or atom.GetHybridization() != Chem.HybridizationType.SP3 + ): + continue + neighbors = list(atom.GetNeighbors()) + if not any(neighbor.GetAtomicNum() == 7 for neighbor in neighbors): + continue + has_carbonyl = False + for neighbor in neighbors: + if neighbor.GetAtomicNum() != 6: + continue + for bond in neighbor.GetBonds(): + other = bond.GetOtherAtom(neighbor) + if ( + other.GetAtomicNum() == 8 + and bond.GetBondType() == Chem.BondType.DOUBLE + ): + has_carbonyl = True + break + if has_carbonyl: + break + units += int(has_carbonyl) + return units + + +@cache +def _smiles_descriptors(smiles: str | None) -> dict[str, ty.Any] | None: + """Cached RDKit scalar descriptors for one canonical SMILES. + + Descriptors are a pure function of the SMILES, so they are memoized here + (keyed on the string) instead of recomputed per ligand instance in + ``set_rdkit``. Parsing goes through :func:`~plinder.core.utils.sanitize.mol_from_smiles` so + over-valent ligands still yield descriptors rather than a silent ``None``. + """ + mol = mol_from_smiles(smiles) + if mol is None: + return None + descriptors: dict[str, ty.Any] = { + "molecular_weight": rdMolDescriptors.CalcExactMolWt(mol), + "num_rot_bonds": rdMolDescriptors.CalcNumRotatableBonds(mol), + "num_hba": rdMolDescriptors.CalcNumHBA(mol), + "num_hbd": rdMolDescriptors.CalcNumHBD(mol), + "crippen_clogp": Crippen.MolLogP(mol), + "num_rings": rdMolDescriptors.CalcNumRings(mol), + "num_heavy_atoms": rdMolDescriptors.CalcNumHeavyAtoms(mol), + "tpsa": rdMolDescriptors.CalcTPSA(mol), + } + # QED internally re-runs RemoveHs/sanitization, which rejects the over-valent + # main-group centres (boron cages, hypervalent metals) that peppr.sanitize + # tolerates. Keep the other descriptors and leave qed unset in that case. + try: + descriptors["qed"] = QED.qed(mol) + except Exception: + descriptors["qed"] = None + return descriptors + + +@cache +def _classify_ligand_polymer_classes( + smiles: str, + sum_disconnected_units: bool = False, +) -> tuple[bool, ...]: + """Return cached class flags for one SMILES representation. + + Disconnected fragments are normally treated as a mixture, so two copies + of a monomer do not become an oligomer. The caller may sum their units + when separate residue records are known to belong to one multi-residue + Parsing goes through :func:`~plinder.core.utils.sanitize.mol_from_smiles` so + over-valent ligands are still classified rather than silently skipped. + ligand whose inter-residue bonds were absent from the deposited CIF. + """ + mol = mol_from_smiles(smiles) if smiles else None + unit_counts = {"saccharide": 0, "nucleotide": 0, "peptide": 0} + oligo_matches = {family: False for family in unit_counts} + if mol is not None: + for fragment in Chem.GetMolFrags(mol, asMols=True): + saccharide_units, nucleotide_units = _sugar_and_nucleotide_unit_counts( + fragment + ) + peptide_units = _peptide_unit_count(fragment) + if sum_disconnected_units: + unit_counts["saccharide"] += saccharide_units + unit_counts["nucleotide"] += nucleotide_units + unit_counts["peptide"] += peptide_units + else: + unit_counts["saccharide"] = max( + unit_counts["saccharide"], saccharide_units + ) + unit_counts["nucleotide"] = max( + unit_counts["nucleotide"], nucleotide_units + ) + unit_counts["peptide"] = max(unit_counts["peptide"], peptide_units) + for family, pattern in _OLIGO_SMARTS.items(): + if pattern is not None: + oligo_matches[family] = mol.HasSubstructMatch(pattern) + + result: list[bool] = [] + for family in ("saccharide", "nucleotide", "peptide"): + is_oligo = oligo_matches[family] or unit_counts[family] >= 2 + result.extend((unit_counts[family] == 1 and not is_oligo, is_oligo)) + return tuple(result) + + +def classify_ligand_polymer_classes( + smiles: str | None, + *, + resolved_smiles: str | None = None, + is_multi_residue: bool = False, +) -> dict[str, bool]: + """Classify mono/oligo saccharide, nucleotide, and peptide ligands. + + Existing oligo SMARTS are retained. Conservative structural unit counts + distinguish one unit from multiple units. Resolved coordinates may add + evidence that the canonical identity omitted; disconnected resolved units + are summed only for a ligand already known to span multiple residues. + """ + flags = dict( + zip( + _POLYMER_CLASS_FIELDS, + _classify_ligand_polymer_classes(smiles or ""), + ) + ) + if not resolved_smiles: + return flags + + resolved_flags = dict( + zip( + _POLYMER_CLASS_FIELDS, + _classify_ligand_polymer_classes( + resolved_smiles, + sum_disconnected_units=is_multi_residue, + ), + ) + ) + for family in ("saccharide", "nucleotide", "peptide"): + mono_field = f"is_mono{family}" + oligo_field = f"is_oligo{family}" + is_oligo = flags[oligo_field] or resolved_flags[oligo_field] + flags[oligo_field] = is_oligo + flags[mono_field] = not is_oligo and ( + flags[mono_field] or resolved_flags[mono_field] + ) + return flags + + +def _choose_ligand_smiles_by_heavy_atom_count( + reference_smiles: str | None, + resolved_smiles: str | None, +) -> str: + """Choose the chemically useful identity, then the more complete one. + + A connected coordinate-derived molecule wins over disconnected + per-component CCD templates because only it encodes observed + inter-residue bonds. Otherwise, choose the representation containing more + heavy atoms and prefer the resolved representation on a tie. + """ + + def valid_candidate(smiles: str | None) -> tuple[str, int, int] | None: + if not smiles: + return None + mol = mol_from_smiles(smiles) + if mol is None: + return None + return smiles, int(mol.GetNumHeavyAtoms()), len(Chem.GetMolFrags(mol)) + + reference = valid_candidate(reference_smiles) + resolved = valid_candidate(resolved_smiles) + if reference is None: + return resolved[0] if resolved is not None else (reference_smiles or "") + if resolved is None: + return reference[0] + if resolved[2] == 1 and reference[2] > 1: + return resolved[0] + return reference[0] if reference[1] > resolved[1] else resolved[0] + + +def get_artifact_codes(data_dir: Path) -> set[CcdComponents]: + """Load the artifact CCD set needed for cheap ingest preflight.""" + global ARTIFACTS, ARTIFACT_SMILES + + artifacts = ARTIFACTS + if artifacts is None: + artifacts = parse_artifacts() + ARTIFACTS = artifacts + ARTIFACT_SMILES = _reference_smiles(artifacts) + return artifacts + + +def _reference_smiles(codes: set[CcdComponents]) -> set[str]: + """RDKit canonical SMILES for a set of CCD codes (skipping unresolved ones). + + Classifying cofactors / artifacts by this SMILES set (in addition to the CCD + code) catches a ligand that is the *same molecule* under a different current + CCD code โ€” the real "synonym" case. Uses :func:`_get_ccd_smiles` (derived from + the CCD atoms), so it needs no external descriptor column, and the + strings are directly comparable to a ligand's own ``self.smiles``. + """ + smiles: set[str] = set() + for code in codes: + smi = _get_ccd_smiles("-".join(code)) + if smi: + smiles.add(smi) + return smiles + + +def _ligand_unresolved_atoms( + biounit: "struc.AtomArray", + heavy_indices: "npt.NDArray[np.int_]", + member_asym_ids: set[str], + unobserved_atoms: ty.Mapping[str, list[UnobservedAtom]] | None, + ccd_code_dict: dict[str, str] | None, + polymer_asym_ids: ty.Collection[str], +) -> list[str] | None: + """Missing heavy atoms as ``residue_address`` with atom, + ``{auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}``. + + Every ligand residue is diffed against its CCD template by atom name; model + atoms the template does not define are logged. Leaving atoms of polymer + residues never count (linkage is implied by the sequence, as in the wwPDB + records); for other residues they count unless the residue is bonded outside + itself through their anchor (glycosidic or protein link) in the biounit. The + wwPDB unobserved-atom records, when the entry has them, provide the list and + their truly absent rows are checked against the template diff (zero-occupancy + atoms have coordinates); ``None`` when no template covers the ligand and + there are no records. + """ + from plinder.core.structure.ccd_template import ( + ccd_component_template, + departed_leaving_atoms, + ) + from plinder.data.annotations.cif_utils import residue_address + + categories = biounit.get_annotation_categories() + has_auth = "auth_seq_id" in categories + residues: dict[tuple[str, int, str], dict[str, ty.Any]] = {} + for index in heavy_indices: + index = int(index) + key = ( + str(biounit.chain_id[index]), + int(biounit.res_id[index]), + str(biounit.res_name[index]), + ) + info = residues.setdefault(key, {"indices": [], "names": [], "linked": set()}) + info["indices"].append(index) + info["names"].append(str(biounit.atom_name[index])) + template_entries: list[str] = [] + by_author: dict[tuple[str, str], dict[str, ty.Any]] = {} + covered = True + for (chain_id, res_id, res_name), info in residues.items(): + first = info["indices"][0] + auth_seq = str(biounit.auth_seq_id[first]) if has_auth else str(res_id) + if biounit.ins_code[first]: + auth_seq = f"{auth_seq}{biounit.ins_code[first]}" + asym_id = chain_id.split(".", maxsplit=1)[-1] # asym ids may hold dots + label_seq: str | int = res_id if asym_id in polymer_asym_ids else "." + own = set(info["indices"]) + for index in info["indices"] if biounit.bonds is not None else []: + partners, _ = biounit.bonds.get_bonds(index) + if any(int(partner) not in own for partner in partners): + info["linked"].add(str(biounit.atom_name[index])) + reference = (ccd_code_dict or {}).get(res_name, res_name) + template = ccd_component_template(reference) + info["template"] = template + by_author.setdefault((asym_id, auth_seq), info) + if template is None: + covered = False + continue + unknown = [name for name in info["names"] if name not in template.elements] + if unknown: + LOG.warning( + f"{chain_id}:{res_name}:{res_id}: atoms {unknown} are not in CCD " + f"template {reference}" + ) + excluded = ( + template.leaving + if asym_id in polymer_asym_ids or biounit.bonds is None + else departed_leaving_atoms(template, info["linked"]) + ) + template_entries.extend( + residue_address(auth_seq, res_name, asym_id, label_seq, name) + for name in template.heavy + if name not in excluded and name not in info["names"] + ) + if unobserved_atoms is None: + return template_entries if covered else None + record_entries: list[str] = [] + absent: set[str] = set() + for asym_id in sorted(member_asym_ids): + for row in unobserved_atoms.get(asym_id, []): + known = by_author.get((asym_id, row.auth_seq)) + template = ( + known["template"] if known else ccd_component_template(row.comp_id) + ) + if template is not None: + if template.elements.get(row.atom_name) in {"H", "D"}: + continue + excluded = ( + template.leaving + if asym_id in polymer_asym_ids + or known is None + or biounit.bonds is None + else departed_leaving_atoms(template, known["linked"]) + ) + if row.atom_name in excluded: + continue + entry = residue_address( + row.auth_seq, row.comp_id, asym_id, row.label_seq, row.atom_name + ) + record_entries.append(entry) + if info is not None and not row.zero_occupancy: + absent.add(entry) # cross-check covers modelled residues only + if covered and absent != set(template_entries): + LOG.warning( + f"{sorted(member_asym_ids)}: wwPDB unobserved-atom records " + f"{sorted(absent ^ set(template_entries))} disagree with the CCD template diff" + ) + return record_entries + + +def get_molecule_type(chain_type_str: str) -> str: + """Collapse an mmCIF entity polymer type into the ligand molecule type.""" + ct = chain_type_str.lower() + if "non-polymer" in ct: + return "SMALLMOLECULE" + if "polypeptide" in ct: + return "PEPTIDE" + if "polydeoxyribonucleotide" in ct and "polyribonucleotide" in ct: + return "MIXED" + if "polydeoxyribonucleotide" in ct: + return "DNA" + if "polyribonucleotide" in ct: + return "RNA" + if "polysaccharide" in ct or "oligosaccharide" in ct or "branched" in ct: + return "SACCHARIDE" + if "macrolide" in ct or "cyclic-pseudo-peptide" in ct: + return "MACROCYCLES" + return "UNKNOWN" + + +@cache +def parse_cofactors(data_dir: Path) -> set[str]: + """Download and parse cofactors. + + Returns + ------- + Set[str] + Set of cofactors + + """ + from plinder.data.pipeline.io import download_cofactors + + cofactors_json = download_cofactors(data_dir=data_dir) + extra = { + "Ascorbic acid": ["UU3"], + "Coenzyme F420": ["6J4", "F42"], + "Factor F430": ["F43", "M43"], + "Pantetheine": ["PNY"], + "Pantothenic acids": ["66S", "8Q1", "PAU"], + "Nicotinamide": ["NCA"], + "Adenosine nucleotides": [ + "A", + "AMP", + "ATP", + "ADP", + ], # + ["ANP"], # ANP is a mimic-inhibitor + "Guanosine nucleotides": [ + "G", + "GTP", + "GDP", + "GMP", + # "CPG", # OBS -> 5GP (already listed) + # "G25", # OBS, no REL successor + "5GP", + ], # + ["GNP", "GTN"], # GNP/GTN is inhibitor + "Cytidine nucleotides": [ + "C", + "C5P", + "CDP", + "CTP", + ], # C25 (OBS) -> C5P, already listed + "Thymidine nucleotides": [ + "TMP", + "DT", + "TTP", + "THM", + "TYD", + ], # T (OBS) -> DT, already listed + "Uridine nucleotides": [ + "U", + "DU", + "U5P", + "UMP", + "UDP", + "UTP", + ], # U25 (OBS) -> U5P, already listed + # "MIO": ["CRW"], # CRW is OBS with no REL successor (kept; verify) + "NAD": ["NAD"], # was NAH (OBS -> NAD) + "Glutathione": ["GPR"], # was CYP (OBS -> GPR) + "Biopterin": ["HBI", "H4B"], # was HBL->HBI, BH4->H4B, THB->H4B (dup) + "Tetrahydrofolic acid": ["MEF"], + "Lumazine": ["DLZ"], + "Menaquinone": ["MQ8", "MQ9", "MQE", "MQ7"], # 7MQ (OBS) -> MQ7 + "Heme": ["1CP", "CP3", "MMP", "UP2", "UP3"], + "Methanopterin": ["H4M", "H4Z"], + "Lipoamide": ["LPM"], + "Ubiquinone": ["DCQ", "HQE", "PLQ"], + "Pyridoxal": ["PXL", "UEG"], + "Siderophores": ["488", "EB4", "SE8"], + "Methanofuran": ["MFN"], + "Vitamin A": ["BCR", "ECH", "EQ3"], # RAW (OBS) -> ECH, already listed + "Vitamin K1": ["PQN"], + "CHLOROPHYLL and similar": [ + "CLA", + "CHL", + "CL0", + # "CL1", # OBS, no REL successor + # "CL2", # OBS, no REL successor + "CL7", + "BCB", + "BCL", + "07D", + "G9R", + "PEB", + "PUB", + "CYC", + "BPH", + ], + # "Lipids": ["SPH"], # TODO: ? + # "Sugars": ["NAG", "BCG", "GLC"], # TODO: more? + # + } + cofactors = set() + for c in cofactors_json: + for c_list in cofactors_json[c]: + cofactors |= set(c_list.get("cofactors", [])) + for c in extra: + cofactors |= set(extra[c]) + + return cofactors + + +@cache +def parse_artifacts() -> set[CcdComponents]: + """Get and parse artifacts + Returns: + set[str]: set[str] + """ + artifact_log = BASE_DIR / "annotations/static_files/artifacts_badlist.csv" + with open(artifact_log, "r") as f: + lines = f.readlines() + return {ccd_components(l.strip()) for l in lines if not l.startswith("#")} + + +@cache +def get_binding_affinity(data_dir: Path) -> ty.Any: + """Load sequence-specific, endpoint-specific BindingDB candidates.""" + from plinder.data.pipeline.io import download_affinity_data + + return download_affinity_data(data_dir=data_dir) + + +def get_len_of_longest_linear_hydrocarbon_linker( + mol: Mol, + max_count: int = 50, + link_unit_smarts: str = "[#6D2R0]", +) -> int | None: + """Estimate maximum linker length defined by link_unit_smarts, eg. + unbranched hydrocarbons (default) + + Args: + mol (Mol): RDKit molecule + max_count (int, optional): + Positive search limit for linker length. Defaults to 50. + link_unit_smarts (str, optional): + Linker unit defined by SMARTS. Defaults to "[#6D2R0]". + + Returns: + Maximum matching linker length, capped at max_count. A result equal + to max_count is a lower bound. Returns None if the calculation fails. + """ + if max_count < 1: + raise ValueError("max_count must be positive") + try: + # needs ring info! + Chem.SanitizeMol( + mol, sanitizeOps=Chem.rdmolops.SanitizeFlags.SANITIZE_SYMMRINGS + ) + # length of longest hydrocarbon chain (excludes the ends and rings) + for i in range(max_count): + chain_smarts = "~".join([link_unit_smarts] * (i + 1)) + if not mol.HasSubstructMatch(Chem.MolFromSmarts(chain_smarts)): + return i + return max_count + except Exception as e: + name = mol.GetProp("_Name") if mol.HasProp("_Name") else "unnamed molecule" + LOG.warning( + "Error calculating longest linear hydrocarbon linker for %s: %s", name, e + ) + return None + + +def is_excluded_mol( + smiles: str, + min_C_threshold: int = 2, + min_HA_threshold: int = 5, + max_charge: int = 6, + max_linear_hydrocarbon_linker: int = 12, +) -> bool: + """Exclude some molecules by default as useless for druglikeness + Uses OR logic for violating rules: + - less than 2 carbon atoms + - less than 5 non-hydrogen atoms + - charge larger than +/- 6 + - unbranched hydrocarbon linker no longer than 12 + + Args: + smiles (str): molecule SMILES + min_C_threshold (int, optional): + Minimum carbon atom count. Defaults to 2. + min_HA_threshold (int, optional): + Minimum non-hydrogen atom count. Defaults to 5. + max_charge (int, optional): + Maximum allowed absolute charge. Defaults to 2. + max_linear_hydrocarbon_linker (int, optional): + Maximum allowed unbranched hydrocarbon linker. Defaults to 12. + + Returns: + bool: should molecule be considered as artifact + """ + mol = Chem.MolFromSmiles(smiles, sanitize=False) + # An empty or unparseable SMILES is not a molecule โ€” exclude it (also + # avoids crashing on the None RDKit returns for invalid SMILES). + if mol is None: + return True + + # get heavy atom and carbon counts + carbon = Chem.MolFromSmarts("[#6]") + numC = len(mol.GetSubstructMatches(carbon)) + numHA = mol.GetNumHeavyAtoms() + + if numHA < min_HA_threshold or numC < min_C_threshold: + return True + + # get formal charge + charge = Chem.rdmolops.GetFormalCharge(mol) + if abs(charge) > max_charge: + return True + linker_length = get_len_of_longest_linear_hydrocarbon_linker( + mol, max_count=max_linear_hydrocarbon_linker + 1 + ) + return linker_length is None or linker_length > max_linear_hydrocarbon_linker + + +def is_known_artifact_ligand( + residue_names: ty.Iterable[str], + artifact_codes: set[CcdComponents], +) -> bool: + """Return whether a ligand chain is provably an artifact before assembly. + + Composite ligands are only rejected from CCD-code rules that are identical + to :meth:`Ligand.identify_artifacts_cofactors_and_other`. The molecular + exclusion rules are evaluated only for a single-residue CCD ligand, where + the CCD template is the same canonical source used by ``Ligand.from_pli``. + Uncertain cases deliberately return ``False`` and follow the full path. + """ + names = [str(name) for name in residue_names] + if not names: + return False + ccd_code = "-".join(names) + if ccd_components(ccd_code) in artifact_codes or lig_has_dummies(ccd_code): + return True + if len(names) != 1: + return False + smiles = _get_ccd_smiles(names[0]) + if smiles is None: + return False + try: + return is_excluded_mol(smiles) + except Exception as exc: + LOG.warning("Could not preclassify CCD %s: %s", names[0], exc) + return False + + +def is_single_atom_or_ion(mol: Mol) -> bool: + """True if the molecule is a single non-organic heavy atom (metal ion).""" + numHA = mol.GetNumHeavyAtoms() + skip_single_elems = Chem.MolFromSmarts("[#6,#1,#0,#7,#8,#15,#16,#34,#52]") + numCHNOPSetc = len(mol.GetSubstructMatches(skip_single_elems)) + return numHA == 1 and numCHNOPSetc == 0 + + +def validate_chain_residue(obj: dict[str, ty.Any]) -> dict[str, ty.Any]: + """Recursively coerce string dict keys to ints or tuples for pydantic.""" + clean = {} + for k, v in obj.items(): + if isinstance(k, str): + if "," in k: + key: ty.Any = tuple(k.split(",")) + else: + try: + key = int(k) + except ValueError: + key = k + else: + key = k + if isinstance(v, dict): + clean[key] = validate_chain_residue(v) + else: + clean[key] = v + return clean + + +CrystalContacts = ty.Annotated[ + dict[tuple[str, int], set[int]], + BeforeValidator(validate_chain_residue), + Field(default_factory=dict), +] + + +class Ligand(DocBaseModel): + pdb_id: str = Field( + default_factory=str, + description="[EXCLUDE] RCSB PDB ID, see https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html", + ) + biounit_id: str = Field( + default_factory=str, + description="[EXCLUDE] Biounit id", + ) + id_legacy: str = Field( + default="", + description="Historical ligand ID using global assembly-operation chain instances", + ) + asym_id: str = Field(default_factory=str, description="Ligand chain asymmetric id") + instance: int = Field(default_factory=int, description="Biounit instance ID") + ccd_code: str = Field( + default_factory=str, + description="Ligand Chemical Component Dictionary (CCD) code", + ) + molecule_type: str = Field( + default_factory=str, + description=( + "Ligand molecule type derived from the mmCIF entity polymer type: " + "SMALLMOLECULE, PEPTIDE, DNA, RNA, MIXED, SACCHARIDE, MACROCYCLES, " + "or UNKNOWN" + ), + ) + bird_id: str = Field(default_factory=str, description="Ligand BIRD (PRD) id") + is_subject_of_investigation: bool | None = Field( + default=None, + description="Whether a component of this ligand is a depositor-flagged " + "SUBJECT OF INVESTIGATION (_pdbx_entity_instance_feature); null when the " + "entry lacks the annotation, i.e. most entries deposited before ~2019", + ) + smiles: str = Field( + default_factory=str, + description="Ligand SMILES from CCD lookup (user-supplied SMILES wins for custom CIFs) or resolved 3D; for composite ligands, the valid representation with more heavy atoms is used and resolved connectivity wins ties", + ) + resolved_smiles: str = Field( + default_factory=str, + description="SMILES from resolved 3D coordinates: bond orders from CCD template, stereochemistry from 3D geometry", + ) + resolved_stereo_matches_template: bool | None = Field( + default=None, + description="Whether resolved 3D stereo matches CCD template (True if achiral; None if no template)", + ) + residue_numbers: list[int] = Field( + default_factory=list, + description="[EXCLUDE] Ligand residue numbers", + ) + member_residue_numbers: dict[str, list[int]] = Field( + default_factory=dict, + description="[EXCLUDE] Residue numbers per member instance-chain. A ligand may " + "span several covalently-linked chains (e.g. a macrocycle whose parts " + "are deposited as separate chains); this maps each member " + "'{instance}.{asym_id}' to its residue numbers so every atom in the " + "ligand can be selected. Single-chain ligands map their one instance-chain.", + ) + molecular_weight: float | None = Field(default=None, description="Molecular weight") + crippen_clogp: float | None = Field( + default=None, + description="Ligand Crippen MlogP, see https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html", + ) + num_rot_bonds: int | None = Field( + default=None, description="Number of rotatable bonds" + ) + num_hbd: int | None = Field( + default=None, description="Number of hydrogen bond donors" + ) + num_hba: int | None = Field( + default=None, description="Number of hydrogen bond acceptors" + ) + num_rings: int | None = Field(default=None, description="Number of rings") + num_heavy_atoms: int | None = Field( + default=None, description="Number of heavy atoms" + ) + is_covalent: bool = Field( + default=False, description="Indicator of whether a ligand is a covalent ligand" + ) + covalent_linkages: set[str] = Field( + default_factory=set[str], + description=( + "Covalent links from _struct_conn (conn_type_id='covale') as " + "receptor_end__ligand_end; each end is " + "{auth_seq}:{comp_id}:{asym}:{label_seq}:{atom} (auth_seq_id with " + "insertion code, label_comp_id, label_asym_id, label_seq_id or '.' for " + "non-polymers, label_atom_id), the residue address shared with " + "ligand_unresolved_atoms and chain_modified_residues" + ), + ) + neighboring_residues: dict[str, list[int]] = Field( + default_factory=dict, + description="[CUSTOM_EXPORT] Dictionary of neighboring residues, with {instance}.{chain} key and residue number value", + ) + neighboring_ligands: list[str] = Field( + default_factory=list, + description="[EXCLUDE] List of neighboring ligands {instance}.{chain}", + ) + receptor_seqres: dict[str, str] = Field( + default_factory=dict, + description="[EXCLUDE] SEQRES sequences of neighboring receptor chains for affinity validation", + ) + interacting_residues: dict[str, list[int]] = Field( + default_factory=dict, + description="[CUSTOM_EXPORT] Dictionary of interacting residues, with {instance}.{chain} key and residue number value", + ) + interacting_ligands: list[str] = Field( + default_factory=list, + description="[EXCLUDE] List of interacting ligands {instance}.{chain}", + ) + # Interaction hashes are computed by PEPPR. + interactions: dict[str, dict[int, list[str]]] = Field( + default_factory=dict, + description="[EXCLUDE] Dictionary of {instance}.{chain} to residue number to list of interaction hashes", + ) + failed_interaction_types: list[str] = Field( + default_factory=list, + description="Interaction types whose calculation failed for this ligand; " + "counts for these types may be incomplete", + ) + contact_area: float | None = Field( + default=None, + description="Voronota-LT contact area in square angstroms between the ligand " + "and the receptor polymer chains of its biological assembly; null when the " + "assembly tessellation was skipped or failed", + ) + chain_contact_areas: dict[str, float] = Field( + default_factory=dict, + description="[CUSTOM_EXPORT] Voronota-LT contact area in square angstroms " + "between the ligand and each {instance}.{chain} it touches, receptor and " + "ligand chains alike", + ) + + @classmethod + def document_properties( + cls, prefix: str + ) -> ty.Generator[tuple[str, str | None, str], ty.Any, ty.Any]: + """Describe model fields plus the flat columns emitted by ``format()``.""" + yield from super().document_properties(prefix) + custom_columns = ( + ( + "residue_numbers", + "list[int]", + "Resolved ligand residue numbers used to reconstruct this ligand " + "from the source mmCIF", + ), + ( + "instance_chains", + "list[str]", + "All instance chains this ligand spans (several for a multi-chain " + "covalent ligand); used to reconstruct the whole-molecule SDF from " + "the source mmCIF", + ), + ( + "water_residues", + "list[str]", + "Interacting water residues encoded as " + "._", + ), + ( + "interactions", + "list[str]", + "Protein-ligand interactions encoded by receptor chain, residue " + "number, and interaction type", + ), + ("auth_id", "str", "Author chain ID of the ligand"), + ( + "contact_area_chains", + "list[str]", + "Instance chains in Voronota-LT contact with the ligand, receptor " + "and ligand chains alike, positionally aligned with " + "ligand_contact_area_values", + ), + ( + "contact_area_values", + "list[float]", + "Voronota-LT contact area in square angstroms between the ligand " + "and each chain in ligand_contact_area_chains", + ), + ( + "pocket_unresolved_atoms", + "list[str]", + "Heavy atoms missing from pocket residues as " + "{auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}, the residue address " + "of ligand_covalent_linkages", + ), + ) + for suffix, dtype, description in custom_columns: + yield f"{prefix}_{suffix}", dtype, description + + neighboring_residue_threshold: float = Field( + default=6.0, + description="[EXCLUDE] Maximum distance to consider receptor residues (protein/NA) neighboring", + ) + neighboring_ligand_threshold: float = Field( + default=4.0, + description="[EXCLUDE] Maximum distance to consider ligands neighboring", + ) + num_resolved_heavy_atoms: int | None = Field( + default=None, description="Number of resolved heavy atoms in a ligand" + ) + num_unresolved_heavy_atoms: int | None = Field( + default=None, + description="Number of unresolved heavy atoms in a ligand: wwPDB unobserved or " + "zero-occupancy atom records, else CCD template minus resolved atoms, else " + "reference SMILES count minus resolved atoms", + ) + unresolved_atoms: list[str] = Field( + default_factory=list, + description="Heavy atoms missing from the ligand model as " + "{auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}, the residue address of " + "ligand_covalent_linkages; from wwPDB unobserved or zero-occupancy atom records, " + "else the CCD template minus resolved atoms; leaving atoms of polymer and linked " + "residues excluded", + ) + tpsa: float | None = Field( + default=None, description="Topological polar surface area" + ) + qed: float | None = Field( + default=None, + description="Ligand QED score, a measure of drug-likeness, see https://www.rdkit.org/new_docs/source/rdkit.Chem.QED.html", + ) + is_ion: bool = Field( + default=False, description="Indicator of whether a ligand is an ion" + ) + is_lipinski: bool = Field( + default=False, + description="Indicator of whether a ligand satisfies Lipinski Ro5", + ) + is_fragment: bool = Field( + default=False, + description="Indicator of whether a ligand satisfies fragment Ro3", + ) + is_monosaccharide: bool = Field( + default=False, + description="Indicator of whether a ligand contains one saccharide unit", + ) + is_oligosaccharide: bool = Field( + default=False, + description="Indicator of whether a ligand contains multiple saccharide units", + ) + is_mononucleotide: bool = Field( + default=False, + description="Indicator of whether a ligand contains one nucleotide unit", + ) + is_oligonucleotide: bool = Field( + default=False, + description="Indicator of whether a ligand contains multiple nucleotide units", + ) + is_monopeptide: bool = Field( + default=False, + description="Indicator of whether a ligand contains one peptide unit", + ) + is_oligopeptide: bool = Field( + default=False, + description="Indicator of whether a ligand contains multiple peptide units", + ) + is_cofactor: bool = Field( + default=False, description="Indicator of whether a ligand is a cofactor" + ) + in_artifact_list: bool = Field( + default=False, + description="Indicator of whether a ligand is in the artifact list", + ) + is_artifact: bool = Field( + default=False, description="Indicator of whether a ligand is an artifact" + ) + is_other: bool = Field( + default=False, + description="Indicator of whether a ligand type is not classified as any types of small molecule " + + "(Lipinski, Fragment or covalent), ion, cofactor, mono/oligo (peptide, saccharide or nucleotide) or artifact", + ) + is_invalid: bool = Field( + default=False, description="Indicator of whether a ligand is invalid" + ) + unique_ccd_code: str | None = Field( + default=None, description="Ligand representative CCD code after de-duplicating" + ) + crystal_contacts: CrystalContacts = Field( + default_factory=dict, + description="[EXCLUDE] Dictionary of {chain} to residue number to set of interacting crystal contacts", + ) + waters: dict[str, list[int]] = Field( + default_factory=dict, + description="[EXCLUDE] Dictionary of {instance}.{chain} to list of interacting water residue numbers", + ) + """Ligand annotation dataclass. + + Holds structural, chemical, and interaction annotations for a single + ligand chain in a proteinโ€“ligand (or NAโ€“ligand) complex. + """ + + def set_rdkit(self) -> None: + """Compute RDKit molecular descriptors from ``self.smiles``.""" + try: + is_multi_residue = self._is_multi_residue + if is_multi_residue: + self.smiles = _choose_ligand_smiles_by_heavy_atom_count( + self.smiles, + self.resolved_smiles, + ) + # Descriptors are a pure function of the SMILES, so they are looked up + # from the SMILES-keyed cache rather than recomputed per instance. + descriptors = _smiles_descriptors(self.smiles) + if descriptors is not None: + self.molecular_weight = descriptors["molecular_weight"] + self.num_rot_bonds = descriptors["num_rot_bonds"] + self.num_hba = descriptors["num_hba"] + self.num_hbd = descriptors["num_hbd"] + self.crippen_clogp = descriptors["crippen_clogp"] + self.num_rings = descriptors["num_rings"] + self.tpsa = descriptors["tpsa"] + self.qed = descriptors["qed"] + # The composite-ligand choice above may switch ``smiles`` to the + # resolved representation, so keep the heavy-atom count (set at + # construction from the reference SMILES) in step with it. + self.num_heavy_atoms = descriptors["num_heavy_atoms"] + if ( + not self.unresolved_atoms + and self.num_unresolved_heavy_atoms is None + and self.num_heavy_atoms + and self.num_resolved_heavy_atoms + ): + self.num_unresolved_heavy_atoms = ( + self.num_heavy_atoms - self.num_resolved_heavy_atoms + ) + # classify ligand based on the (tolerantly sanitized) molecule; skip + # when the SMILES is empty/unparseable so a structurally valid ligand + # that merely lost its SMILES (e.g. a multi-residue peptide) is not + # flagged invalid. + mol = mol_from_smiles(self.smiles) + if mol is not None: + self.classify_ligand_type(mol) + + except Exception as e: + logging.warning(f"Error in setting rdkit for {self.id}: {e}") + # Multi-residue ligands (peptides) may fail SMILES derivation + # but are still structurally valid + if self.smiles is None: + self.is_invalid = True + + def classify_ligand_type(self, mol: Mol) -> None: + """Classify ligand as ion, Lipinski, fragment, or mono/oligo class. + + Uses SMARTS patterns and Lipinski rules to assign granular type + beyond the chain-type classification. + + Note + ---- + Oligo smarts obtained from https://doi.org/10.1021/acs.jcim.3c01573 + + Args: + mol (Mol): RDKit compatible molecule + """ + RDLogger.DisableLog("rdApp.*") + if mol is not None: + if is_single_atom_or_ion(mol): + self.is_ion = True + else: + try: + polymer_classes = classify_ligand_polymer_classes( + self.smiles, + resolved_smiles=self.resolved_smiles, + is_multi_residue=self._is_multi_residue, + ) + for field, value in polymer_classes.items(): + setattr(self, field, value) + if self.molecule_type == "SACCHARIDE" and self._is_multi_residue: + self.is_monosaccharide = False + self.is_oligosaccharide = True + except RuntimeError: + self.is_invalid = True + else: + self.is_invalid = True + + # Lipinski like Ro3 and Ro5 - for non ions only + if ( + self.is_ion == False + and self.is_invalid == False + and self.molecular_weight is not None + and self.crippen_clogp is not None + and self.num_hbd is not None + and self.num_hba is not None + ): + if ( + self.molecular_weight < 300 + and self.crippen_clogp < 3 + and self.num_hbd <= 3 + and self.num_hba <= 3 + ): + self.is_fragment = True + self.is_lipinski = True + elif ( + self.molecular_weight < 500 + and self.crippen_clogp < 5 + and self.num_hbd <= 5 + and self.num_hba <= 10 + ): + self.is_lipinski = True + + @classmethod + def from_pli( + cls, + pdb_id: str, + biounit_id: str, + biounit: ty.Any, + ligand_instance: int, + ligand_chain: Chain, + residue_numbers: list[int], + ligand_like_chains: dict[str, str], + all_covalent_dict: dict[str, list[tuple[str, str]]], + interaction_search_threshold: float = 10.0, + neighboring_residue_threshold: float = 6.0, + neighboring_ligand_threshold: float = 4.0, + data_dir: ty.Optional[Path] = None, + chain_to_seqres: dict[str, str] | None = None, + ligand_smiles_dict: dict[str, str] | None = None, + ligand_ccd_code_dict: dict[str, str] | None = None, + water_chains: set[str] | None = None, + spatial_index: BiounitSpatialIndex | None = None, + member_residue_numbers: dict[str, list[int]] | None = None, + chain_pair_contact_areas: ty.Mapping[tuple[str, str], float] | None = None, + subject_of_investigation_comp_ids: ty.Collection[str] | None = None, + unobserved_atoms: ty.Mapping[str, list[UnobservedAtom]] | None = None, + ) -> Ligand | None: + """Build a Ligand from a biounit AtomArray and chain metadata. + + Extracts SMILES (CCD template โ†’ resolved 3D fallback), computes + interactions via peppr, finds neighboring residues/ligands, and + validates stereochemistry against the CCD template. + + Parameters + ---------- + pdb_id : str + PDB entry identifier. + biounit_id : str + Biological assembly identifier. + biounit : struc.AtomArray + Full biounit atoms with bonds. + ligand_instance : int + Instance index within the biounit. + ligand_chain : Chain + Chain metadata for the ligand. + residue_numbers : list[int] + Residue numbers belonging to this ligand. + ligand_like_chains : dict[str, str] + Other ligand-like chains in the entry ``{chain_id: chain_type}``. + all_covalent_dict : dict[str, list[tuple[str, str]]] + Covalent linkages by type (``"covale"``, ``"metalc"``, ``"hydrog"``). + interaction_search_threshold : float + Receptor residues within this distance (ร…) of the ligand form the + complex handed to peppr; keep it at or above peppr's 8 ร… contact + cutoff, which plinder leaves at its default. + neighboring_residue_threshold : float + Max distance (ร…) for neighboring receptor residue detection. + neighboring_ligand_threshold : float + Max distance (ร…) for neighboring ligand detection. + data_dir : Path, optional + Plinder data root for loading cofactors, affinity, etc. + chain_to_seqres : dict[str, str], optional + SEQRES per chain for binding affinity validation. + ligand_smiles_dict : dict[str, str], optional + Per-residue SMILES for components not in CCD (typically + custom residues like Boltz's ``LIG``). When a residue's + name appears in this dict, the user's SMILES takes + precedence over CCD for both the canonical ``smiles`` + field and the stereo template used by + :func:`_check_stereo_vs_template` โ€” the caller is assumed + to know that the CCD entry is absent or a placeholder. + ligand_ccd_code_dict : dict[str, str], optional + Custom component ID to reference CCD code. This changes the + reported ``ccd_code`` while ``ligand_smiles_dict`` carries the + resolved reference SMILES used for RDKit and stereo checks. + water_chains : set[str], optional + Chain IDs containing only solvent atoms. Pass a precomputed set + when processing multiple ligands from the same assembly. + spatial_index : BiounitSpatialIndex, optional + Reusable whole-assembly spatial and hierarchy index. + member_residue_numbers : dict[str, list[int]], optional + Residue numbers per member instance-chain for a ligand that spans + several covalently-linked chains (a macrocycle deposited as + separate chains). Defaults to the single primary chain + (``{ligand_instance_chain: residue_numbers}``) when omitted. + chain_pair_contact_areas : Mapping[tuple[str, str], float] | None + Assembly-wide Voronota-LT areas keyed by sorted chain pair. When + given, ``chain_contact_areas`` and ``contact_area`` are filled from + the pairs involving the ligand's member chains; otherwise both stay + unset (``None`` / empty). + subject_of_investigation_comp_ids : Collection[str] | None + Depositor-flagged SUBJECT OF INVESTIGATION comp_ids; ``None`` leaves + ``is_subject_of_investigation`` null. + unobserved_atoms : Mapping[str, list[tuple[str, str, str]]] | None + wwPDB unobserved-atom records per asym; ``None`` falls back to the + CCD template diff, then to the reference SMILES count. + + Returns + ------- + Ligand or None + Populated Ligand object, or None if no atoms found. + """ + if data_dir is not None: + global COFACTORS, ARTIFACTS, COFACTOR_SMILES, ARTIFACT_SMILES + global BINDING_AFFINITY + if COFACTORS is None: + COFACTORS = {ccd_components(code) for code in parse_cofactors(data_dir)} + COFACTOR_SMILES = _reference_smiles(COFACTORS) + if ARTIFACTS is None: + ARTIFACTS = parse_artifacts() + ARTIFACT_SMILES = _reference_smiles(ARTIFACTS) + if BINDING_AFFINITY is None: + try: + BINDING_AFFINITY = get_binding_affinity(data_dir) + except Exception as e: + LOG.warning(f"Failed to load binding affinity data: {e}") + BINDING_AFFINITY = {} + + ligand_instance_chain = f"{ligand_instance}.{ligand_chain.asym_id}" + # A ligand may span several covalently-linked chains. Default to the + # single primary chain when no members were supplied. + if member_residue_numbers is None: + member_residue_numbers = {ligand_instance_chain: residue_numbers} + member_instance_chains = set(member_residue_numbers) + member_asym_ids = { + ic.split(".", maxsplit=1)[-1] for ic in member_instance_chains + } + + if spatial_index is None: + spatial_index = BiounitSpatialIndex.from_atoms( + biounit, + max( + interaction_search_threshold, + neighboring_residue_threshold, + neighboring_ligand_threshold, + ), + ) + + # Select ligand atoms across all covalently-linked member chains + # without scanning the full assembly. + lig_index_parts = [] + for member_chain, member_rns in member_residue_numbers.items(): + member_indices = spatial_index.atom_indices_for_chain(member_chain) + lig_index_parts.append( + member_indices[np.isin(biounit.res_id[member_indices], member_rns)] + ) + lig_indices = ( + np.concatenate(lig_index_parts) + if lig_index_parts + else np.array([], dtype=int) + ) + if lig_indices.size == 0: + LOG.warning(f"from_pli: no ligand atoms for {ligand_instance_chain}") + return None + lig_atoms = spatial_index.take_atoms(biounit, lig_indices, include_bonds=True) + lig_coords = lig_atoms.coord + + # Find complete residues within threshold distance of ligand. Residue + # starts and the whole-assembly CellList are shared by every ligand. + nearby_indices = spatial_index.complete_residue_indices_near( + lig_coords, interaction_search_threshold + ) + nearby_atoms = spatial_index.take_atoms( + biounit, nearby_indices, include_bonds=True + ) + + # build_biounit guarantees bonds and they propagate through the slice; + # if not - fail loud! + if nearby_atoms.bonds is None: + raise ValueError( + f"from_pli: pocket atoms for {ligand_instance_chain} arrived " + "without bonds; build_biounit must supply them." + ) + + # Split into receptor/ligand/water/metal + receptor_mask = struc.filter_amino_acids( + nearby_atoms + ) | struc.filter_nucleotides(nearby_atoms) + ligand_mask_local = np.isin(nearby_atoms.chain_id, list(member_instance_chains)) + water_mask = struc.filter_solvent(nearby_atoms) + metal_mask = struc.filter_monoatomic_ions(nearby_atoms) & ~ligand_mask_local + + receptor_arr = nearby_atoms[receptor_mask & ~water_mask & ~metal_mask] + ligand_arr = nearby_atoms[ligand_mask_local & ~water_mask] + water_arr = nearby_atoms[water_mask] + metal_arr = nearby_atoms[metal_mask] + + if receptor_arr.array_length() == 0 or ligand_arr.array_length() == 0: + LOG.warning( + f"from_pli: empty receptor or ligand for {ligand_instance_chain}" + ) + return None + + peppr_interactions, peppr_waters, peppr_failed_types = run_peppr_interactions( + receptor_arr, + ligand_arr, + water_arr, + metal_arr, + ligand_instance_chain, + ) + + # CCD codes, one per residue in atom order across all member chains. + # Keying on (chain, res_id) avoids collisions when merged chains reuse + # residue numbers. + def _residues_in_order(atoms: "struc.AtomArray") -> list[str]: + seen: set[tuple[str, int]] = set() + names: list[str] = [] + for chain_id, res_id, res_name in zip( + atoms.chain_id, atoms.res_id, atoms.res_name + ): + key = (str(chain_id), int(res_id)) + if key not in seen: + seen.add(key) + names.append(str(res_name)) + return names + + residue_component_ids = _residues_in_order(lig_atoms) + ccd_code = "-".join( + (ligand_ccd_code_dict or {}).get(component_id, component_id) + for component_id in residue_component_ids + ) + # Get SMILES from CCD template via biotite, fall back to structure + from biotite.structure import filter_heavy + + smiles = None + heavy_mask = filter_heavy(lig_atoms) + lig_heavy = lig_atoms[heavy_mask] + lig_heavy_indices = lig_indices[heavy_mask] + res_names = _residues_in_order(lig_heavy) + reference_fragments: list[str] = [] + for resname in res_names: + component_smiles: str | None + # User-supplied SMILES takes precedence โ€” when the caller + # explicitly provided one, CCD is assumed to be wrong or a + # generic placeholder (biotite returns one for some codes + # like "LIG"). Fall through to CCD otherwise. + if ligand_smiles_dict and resname in ligand_smiles_dict: + component_smiles = ligand_smiles_dict[resname] + else: + reference_code = (ligand_ccd_code_dict or {}).get( + resname, + resname, + ) + component_smiles = _get_ccd_smiles(reference_code) + if component_smiles is None: + reference_fragments = [] + break + reference_fragments.append(component_smiles) + if reference_fragments: + smiles = ".".join(reference_fragments) + # Build per-residue custom stereo templates from user SMILES (only + # populated for custom CIFs via from_custom_cif_file). The CIF atom + # names for each residue are taken in file order, matching the + # SMILES-parse-order assumption used for bond assignment. + custom_templates: dict[str, Chem.Mol] | None = None + if ligand_smiles_dict: + custom_templates = {} + for resname, user_smiles in ligand_smiles_dict.items(): + res_mask = lig_heavy.res_name == resname + if not np.any(res_mask): + continue + atom_names = list(lig_heavy.atom_name[res_mask]) + tmpl = _template_from_user_smiles(resname, user_smiles, atom_names) + if tmpl is not None: + custom_templates[resname] = tmpl + + # Build the resolved (from 3D) mol once. It drives: + # - resolved_smiles (bond orders from CCD, stereo from 3D coords) + # - stereo match check against the CCD template (or custom SMILES) + # - fallback SMILES when the CCD/user-SMILES lookup failed + resolved_smiles: str | None = None + stereo_matches: bool | None = None + try: + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + # biotite has no chiral tags โ†’ stereo assigned from 3D inside helper + resolved_mol = atoms_to_rdkit_mol(lig_heavy) + resolved_smiles = str(Chem.MolToSmiles(resolved_mol)) + # Compare resolved 3D stereo with CCD template stereo + # (works for both single- and multi-residue ligands) + stereo_matches = _check_stereo_vs_template( + resolved_mol, + custom_templates=custom_templates, + ccd_code_dict=ligand_ccd_code_dict, + ) + except Exception as e: + LOG.warning(f"Failed to compute resolved SMILES for {ccd_code}: {e}") + # Prefer the candidate representing more atoms. Resolved coordinates + # can join a composite ligand correctly, but may omit unobserved atoms; + # the complete set of per-component references can be fuller despite + # not encoding the observed inter-component links. Equal-sized resolved + # molecules win because they do preserve those links. + if len(residue_component_ids) > 1: + smiles = _choose_ligand_smiles_by_heavy_atom_count( + smiles, + resolved_smiles, + ) + elif smiles is None: + smiles = resolved_smiles + # Heavy-atom counts are structural (not rdkit descriptors): resolved is + # just the length of the heavy-atom biotite array (robust even if the + # rdkit mol build above failed), total comes from the SMILES-keyed + # descriptor cache, and unresolved is their difference. + num_resolved_heavy_atoms = lig_heavy.array_length() + reference_descriptors = _smiles_descriptors(smiles) + num_heavy_atoms = ( + reference_descriptors["num_heavy_atoms"] + if reference_descriptors is not None + else None + ) + unresolved_atoms = _ligand_unresolved_atoms( + biounit, + lig_heavy_indices, + member_asym_ids, + unobserved_atoms, + ligand_ccd_code_dict, + chain_to_seqres or {}, + ) + if unresolved_atoms is not None: + num_unresolved_heavy_atoms: int | None = len(unresolved_atoms) + else: + num_unresolved_heavy_atoms = ( + num_heavy_atoms - num_resolved_heavy_atoms + if num_heavy_atoms and num_resolved_heavy_atoms + else None + ) + # BIRD/PRD id straight from the enriched CIF: the mapping key is the PRD + # code (see cif_utils BIRD parse), a single canonical id for the ligand. + bird_id = next(iter(ligand_chain.mappings.get("BIRD", {})), "") + ligand = cls( + pdb_id=pdb_id, + biounit_id=biounit_id, + asym_id=ligand_chain.asym_id, + instance=ligand_instance, + ccd_code=ccd_code, + molecule_type=get_molecule_type(ligand_chain.chain_type_str), + bird_id=bird_id, + is_subject_of_investigation=( + None + if subject_of_investigation_comp_ids is None + else any( + component_id in subject_of_investigation_comp_ids + for component_id in residue_component_ids + ) + ), + smiles=smiles or "", + neighboring_residue_threshold=neighboring_residue_threshold, + neighboring_ligand_threshold=neighboring_ligand_threshold, + resolved_smiles=resolved_smiles or "", + resolved_stereo_matches_template=stereo_matches, + num_heavy_atoms=num_heavy_atoms, + num_resolved_heavy_atoms=num_resolved_heavy_atoms, + num_unresolved_heavy_atoms=num_unresolved_heavy_atoms, + unresolved_atoms=unresolved_atoms or [], + residue_numbers=residue_numbers, + member_residue_numbers=member_residue_numbers, + ) + + # Find neighboring polymer residues (protein + nucleic acid) without + # rebuilding or scanning a whole-assembly polymer index. + neighbor_indices = spatial_index.atom_indices_near( + lig_coords, ligand.neighboring_residue_threshold + ) + neighboring_atoms = spatial_index.take_atoms( + biounit, neighbor_indices, include_bonds=False + ) + polymer_mask = struc.filter_amino_acids( + neighboring_atoms + ) | struc.filter_nucleotides(neighboring_atoms) + near_prot = neighboring_atoms[polymer_mask] + + for chain_id in np.unique(near_prot.chain_id): + if chain_id in member_instance_chains: + continue + # Skip chains classified as ligands โ€” they belong in + # neighboring_ligands/interacting_ligands, not neighboring_residues + asym = chain_id.split(".", maxsplit=1)[-1] if "." in chain_id else chain_id + if asym in ligand_like_chains: + continue + chain_atoms = near_prot[near_prot.chain_id == chain_id] + resnums = list(dict.fromkeys(int(r) for r in chain_atoms.res_id)) + ligand.neighboring_residues[chain_id] = resnums + # Store SEQRES for binding affinity validation + asym_id = ( + chain_id.split(".", maxsplit=1)[-1] if "." in chain_id else chain_id + ) + if chain_to_seqres and asym_id in chain_to_seqres: + ligand.receptor_seqres[chain_id] = chain_to_seqres[asym_id] + + neighboring_asym_ids = { + c.split(".", maxsplit=1)[-1] + for c in np.unique(near_prot.chain_id) + if c not in member_instance_chains + } + + # A covalently-linked group is one molecule: bonds *between* member + # chains are internal, so only count covale bonds from any member to a + # non-member (receptor) chain. + neighboring_non_member = neighboring_asym_ids - member_asym_ids + covalent_linkages: set[str] = set() + for member_asym in member_asym_ids: + covalent_linkages |= extract_ligand_links_to_neighbouring_chains( + all_covalent_dict, + member_asym, + neighboring_non_member, + link_type="covale", + ) + ligand.covalent_linkages = covalent_linkages + ligand.is_covalent = len(ligand.covalent_linkages) > 0 + + if chain_pair_contact_areas is not None: + ligand.set_contact_areas(chain_pair_contact_areas, ligand_like_chains) + + # Find neighboring ligand chains + near_lig_indices = spatial_index.atom_indices_near( + lig_coords, ligand.neighboring_ligand_threshold + ) + near_all = spatial_index.take_atoms( + biounit, near_lig_indices, include_bonds=False + ) + + ligand.neighboring_ligands = sorted( + { + c + for c in np.unique(near_all.chain_id) + if c not in member_instance_chains + and "." in c + and c.split(".", maxsplit=1)[1] in ligand_like_chains + } + ) + if water_chains is None: + water_chains = get_water_chain_ids(biounit) + # Populate interactions and waters from peppr results + ligand.interactions = peppr_interactions + ligand.failed_interaction_types = peppr_failed_types + ligand.waters = defaultdict(list) + for w_chain, w_resnum in peppr_waters: + ligand.waters[w_chain].append(w_resnum) + + # Derive interacting residues from peppr interaction hashes + for instance_chain, residues in peppr_interactions.items(): + if instance_chain in member_instance_chains: + continue + if instance_chain in water_chains: + continue + if instance_chain.split(".", maxsplit=1)[1] in ligand_like_chains: + ligand.interacting_ligands.append(instance_chain) + else: + if instance_chain not in ligand.interacting_residues: + ligand.interacting_residues[instance_chain] = [] + ligand.interacting_residues[instance_chain].extend( + int(r) for r in residues.keys() + ) + # add rdkit properties and type assignments + ligand.set_rdkit() + if data_dir is not None: + # set is_artifact and is_cofactor and is_other + ligand.identify_artifacts_cofactors_and_other() + # unique code parsing! + # obsolete codes are never ingested (PDB remediates), so the old + # code->canonical synonym map was an identity no-op: use the code as-is. + ligand.unique_ccd_code = ligand.ccd_code + + return ligand + + def set_contact_areas( + self, + chain_pair_contact_areas: ty.Mapping[tuple[str, str], float], + ligand_like_chains: ty.Collection[str], + ) -> None: + """Assign partner and receptor areas from the assembly tessellation.""" + self.chain_contact_areas = partner_contact_areas( + chain_pair_contact_areas, set(self._members) + ) + self.contact_area = sum( + area + for chain_id, area in self.chain_contact_areas.items() + if chain_id.split(".", maxsplit=1)[-1] not in ligand_like_chains + ) + + @property + def _members(self) -> dict[str, list[int]]: + """Residue numbers per member instance-chain (self, incl. covalent). + + Falls back to the single primary chain for ligands built before + ``member_residue_numbers`` was populated. + """ + return self.member_residue_numbers or { + self.instance_chain: self.residue_numbers + } + + @property + def _is_multi_residue(self) -> bool: + """Whether deposited residue membership proves a composite ligand.""" + residue_count = sum( + len(set(residue_numbers)) for residue_numbers in self._members.values() + ) + return residue_count > 1 or len(self.ccd_code.split("-")) > 1 + + @property + def member_asym_ids(self) -> list[str]: + """Asym IDs of every chain this (possibly merged) ligand spans.""" + return sorted({ic.split(".", maxsplit=1)[-1] for ic in self._members}) + + @cached_property + def selection(self) -> str: + """[EXCLUDE] Selection string for ligand + + Spans every member instance-chain so covalently-linked ligand chains + (a macrocycle deposited as several chains) select all of their atoms. + """ + + def _chain_selection(instance_chain: str, resnums: list[int]) -> str: + selection = f"cname='{instance_chain}'" + if len(resnums): + residue_selection = " or ".join(f"rnum={rnum}" for rnum in resnums) + selection += f"and ({residue_selection})" + return selection + + members = self._members + if len(members) == 1: + ((instance_chain, resnums),) = members.items() + return _chain_selection(instance_chain, resnums) + return " or ".join( + f"({_chain_selection(instance_chain, resnums)})" + for instance_chain, resnums in members.items() + ) + + @cached_property + def protein_chains_asym_id(self) -> list[str]: + """Receptor chain IDs (protein/NA) within neighboring threshold of ligand. + + Returns empty list if the ligand is an artifact. + """ + if self.is_artifact: + return [] + else: + return list(sorted(self.neighboring_residues.keys())) + + @cached_property + def num_interacting_residues(self) -> int: + """ + Number of residues interacting with a given ligand. + """ + return sum( + len(self.interacting_residues[chain]) for chain in self.interacting_residues + ) + + @cached_property + def num_neighboring_residues(self) -> int: + """Total count of receptor residues (protein/NA) within neighboring threshold.""" + return sum( + len(self.neighboring_residues[chain]) for chain in self.neighboring_residues + ) + + @cached_property + def is_proper(self) -> bool: + """ + Check if ligand is a proper ligand (not an ion or artifact) + """ + return not self.is_ion and not self.is_artifact + + @cached_property + def num_interactions(self) -> int: + """ + Number of interactions for a given ligand. + """ + return sum( + sum(len(i) for i in self.interactions[chain].values()) + for chain in self.interactions + ) + + @cached_property + def num_unique_interactions(self) -> int: + """ + Number of unique interactions + """ + return sum( + sum(len(set(i)) for i in self.interactions[chain].values()) + for chain in self.interactions + ) + + @cached_property + def pocket_residues(self) -> dict[str, dict[int, str]]: + """[EXCLUDE] Residues in the ligand's binding pocket which includes neighboring and interacting residues.""" + residues: dict[str, dict[int, str]] = {} + for chain in self.neighboring_residues: + if chain not in residues: + residues[chain] = {} + for residue in self.neighboring_residues[chain]: + residues[chain][residue] = "neighboring" + for chain in self.interacting_residues: + if chain not in residues: + residues[chain] = {} + for residue in self.interacting_residues[chain]: + residues[chain][residue] = "interacting" + return residues + + def get_pocket_residues_set(self) -> dict[tuple[str, int], set[str]]: + """ + Get a dict of pocket residues in the format (chain_id, residue_number) + mapping to biounit instance set + """ + pocket_residues_set = defaultdict(set) + for chain in self.pocket_residues: + for residue_number in self.pocket_residues[chain]: + pocket_residues_set[ + (chain.split(".", maxsplit=1)[1], residue_number) + ].add(chain.split(".")[0]) + return pocket_residues_set + + def label_crystal_contacts( + self, + symmetry_mate_contacts: dict[ + tuple[str, int], dict[tuple[str, int], dict[int, set[int]]] + ], + ) -> None: + """ + Label ligand contacts to chains that are not part of the biounit. + """ + crystal_contacts: dict[tuple[str, int], set[int]] = defaultdict(set[int]) + + # get contacts from neigchboring chain residues within the biounit + pocket_residues = self.get_pocket_residues_set() + + for residue_number in self.residue_numbers: + # get all inter-chain contacts for a given ligand + contacts = symmetry_mate_contacts.get( + (self.asym_id, residue_number), dict() + ) + for x, y in contacts.items(): + # x is a tuple rec (chain_id, residue_number) + # y is a dict of ligand atom_id : {image_idx} - set of symmetry operations + num_crystal_image_contacts = len(y.values()) + # if detected contacts have more images than contact instances in the biounit pocket + # then we assume that this is a crystal contact with a symmetry mate + if num_crystal_image_contacts > len(pocket_residues.get(x, set())): + # on the edge cases it may not be clear which atom is in contact with the symmetry mate, thus better to store all? + for atom_id, image_idx in y.items(): + crystal_contacts[x] |= {atom_id} + # set crystal contacts + self.crystal_contacts = crystal_contacts + + @cached_property + def num_crystal_contacted_residues(self) -> int: + """ + Number of residues from other symmetry mates which are in contact with this ligand. + """ + return len(self.crystal_contacts) + + @cached_property + def num_atoms_with_crystal_contacts(self) -> int: + """ + Number of atoms in this ligand which are in contact with residues from other symmetry mates. + """ + all_atoms = set() + for x in self.crystal_contacts.values(): + all_atoms |= x + return len(all_atoms) + + @cached_property + def fraction_atoms_with_crystal_contacts(self) -> float | None: + """ + Fraction of atoms in this ligand which are in contact with residues from other symmetry mates. + """ + if not self.num_heavy_atoms: + return None + return self.num_atoms_with_crystal_contacts / self.num_heavy_atoms + + @cached_property + def num_pocket_residues(self) -> int: + """ + Number of residues in the ligand's binding pocket. + """ + return sum([len(self.pocket_residues[chain]) for chain in self.pocket_residues]) + + @cached_property + def id(self) -> str: + """ + Unique identifier for a given ligand. + """ + return "__".join([self.pdb_id, self.biounit_id, self.instance_chain]) + + @cached_property + def instance_chain(self) -> str: + """ + Instance chain for a given ligand. + """ + return f"{self.instance}.{self.asym_id}" + + @cached_property + def interactions_counter(self) -> dict[str, dict[int, ty.Counter[str]]]: + """[EXCLUDE] Counter of interactions for a given ligand.""" + interactions_counter: dict[str, dict[int, ty.Counter[str]]] = {} + for chain in self.interactions: + interactions_counter[chain] = {} + for residue in self.interactions[chain]: + interactions_counter[chain][residue] = Counter( + self.interactions[chain][residue] + ) + return interactions_counter + + @cached_property + def binding_affinity(self) -> float | None: + """Sequence-matched pKi or pKd when BindingDB evidence is unambiguous.""" + global BINDING_AFFINITY + pdbid_ligid = f"{self.pdb_id}_{self.ccd_code}".upper() + if BINDING_AFFINITY is None: + data_dir = Path(get_config().data.plinder_dir) + BINDING_AFFINITY = get_binding_affinity(data_dir) + match = matched_affinity( + BINDING_AFFINITY.get(pdbid_ligid, []), self.receptor_seqres + ) + return match[0] if match else None + + def identify_artifacts_cofactors_and_other(self) -> None: + """Set ``is_artifact``, ``is_cofactor``, and ``is_other`` flags in-place.""" + assert COFACTORS is not None + assert ARTIFACTS is not None + # Match by CCD code OR by structure (RDKit SMILES), so a ligand that is + # the same molecule under a different current code is still classified. + # COFACTOR_SMILES / ARTIFACT_SMILES are None if only the code sets were + # populated (e.g. a test that patches COFACTORS/ARTIFACTS directly) โ€” + # fall back to code-only matching then. + if ccd_components(self.ccd_code) in COFACTORS or ( + COFACTOR_SMILES is not None and self.smiles in COFACTOR_SMILES + ): + self.is_cofactor = True + if ccd_components(self.ccd_code) in ARTIFACTS or ( + ARTIFACT_SMILES is not None and self.smiles in ARTIFACT_SMILES + ): + self.in_artifact_list = True + + if self.is_ion: + self.is_artifact = False + elif self.in_artifact_list: + self.is_artifact = True + elif lig_has_dummies(self.ccd_code): + # check for dummy list including composites, too! + self.is_artifact = True + elif self._is_multi_residue and any( + ( + self.is_oligosaccharide, + self.is_oligonucleotide, + self.is_oligopeptide, + ) + ): + # Small-molecule charge and linker cutoffs do not describe + # recognized oligomeric ligands. For example, a short peptide can + # legitimately exceed the formal-charge cutoff through Lys/Arg. + self.is_artifact = False + elif is_excluded_mol(self.smiles): + self.is_artifact = True + else: + self.is_artifact = False + + # reset: artifacts should not count to other ligand class definitions + if self.is_artifact: + self.is_ion = False + self.is_monosaccharide = False + self.is_oligosaccharide = False + self.is_mononucleotide = False + self.is_oligonucleotide = False + self.is_monopeptide = False + self.is_oligopeptide = False + self.is_cofactor = False + self.is_lipinski = False + self.is_fragment = False + self.is_covalent = False + + # Indicator of whether a ligand type is not any recognized class. + self.is_other = not any( + [ + self.is_invalid, + self.is_ion, + self.is_monosaccharide, + self.is_oligosaccharide, + self.is_mononucleotide, + self.is_oligonucleotide, + self.is_monopeptide, + self.is_oligopeptide, + self.is_artifact, + self.is_cofactor, + self.is_lipinski, + self.is_fragment, + self.is_covalent, + ] + ) + + def format_chains( + self, + chain_type: str, + chains: dict[str, Chain], + ) -> dict[str, ty.Any]: + """ + Format chains for pd.DataFrame + + Parameters + ---------- + self : Ligand + Ligand object + chain_type: str + Chain tyoe + chains: dict[str, Chain] + Chain id : chain mapping + Returns + ------- + dict[str, str] + """ + if chain_type == "protein": + sub_chains = self.protein_chains_asym_id + elif chain_type == "interacting_ligand": + sub_chains = self.interacting_ligands + elif chain_type == "neighboring_ligand": + sub_chains = self.neighboring_ligands + else: + raise ValueError(f"chain_type={chain_type} not understood") + sub_chains_data = [ + chains[instance_chain.split(".", maxsplit=1)[-1]].format( + int(instance_chain.split(".")[0]) + ) + for instance_chain in sub_chains + ] + data: dict[str, list[ty.Any]] = defaultdict(list) + if len(sub_chains_data) == 0: + return {} + for sub_chain in sub_chains_data: + for key in sub_chain: + data[f"ligand_{chain_type}_chains_{key}"].append(sub_chain[key]) + return data + + def format_residues( + self, residue_type: str, chains: dict[str, Chain] + ) -> dict[str, list[str]]: + """ + Format residues for pd.DataFrame + + Parameters + ---------- + self : Ligand + Ligand object + residue_type : str + Chain tyoe + chains : dict[str, Chain] + Chain id : chain mapping + + Returns + ------- + List of residues in the format + ``.___`` + ``_``. + dict[str, list[str]] + """ + if residue_type == "interacting": + residues = self.interacting_residues + elif residue_type == "neighboring": + residues = self.neighboring_residues + res = [] + for instance_chain in residues: + _, chain = instance_chain.split(".", maxsplit=1) + for residue_number in residues[instance_chain]: + res.append( + f"{instance_chain}_{residue_number}_{chains[chain].residues[residue_number].index}_{chains[chain].residues[residue_number].auth_number}_{chains[chain].residues[residue_number].insertion_code}" + ) # TODO: move some of this logic to Residue + return {f"ligand_{residue_type}_residues": res} + + def format_interactions(self) -> dict[str, list[str]]: + """ + Format interactions for pd.DataFrame + + Parameters + ---------- + self : Ligand + + Returns + ------- + List of interactions in the format "__" + dict[str, list[str]] + + """ + interactions: list[str] = [] + for chain in self.interactions: + for residue in self.interactions[chain]: + for interaction in self.interactions[chain][int(residue)]: + interactions.append(f"{chain}_{residue}_{interaction}") + return {"ligand_interactions": interactions} + + def format(self, chains: dict[str, Chain]) -> dict[str, ty.Any]: + """Serialize ligand annotations to a flat dict for DataFrame export.""" + data: dict[str, ty.Any] = defaultdict(str) + for field, (description, _) in self.get_descriptions_and_types().items(): + if description_excluded_from_flat_export(description): + continue + name = f"ligand_{field}" + data[name] = getattr(self, field) + + # These internal selections are required to reconstruct a system + # deterministically from the source mmCIF and an annotation row. + data["ligand_residue_numbers"] = sorted(set(self.residue_numbers)) + # Every instance-chain this ligand spans โ€” a multi-chain covalent ligand + # spans several โ€” so the source-reconstruction SDF covers the whole + # molecule, not just the primary chain. + data["ligand_instance_chains"] = sorted(self._members) + data["ligand_water_residues"] = sorted( + f"{chain_id}_{residue_number}" + for chain_id, residue_numbers in self.waters.items() + for residue_number in set(residue_numbers) + ) + + # interactions + data.update(self.format_interactions()) + # contact areas: one chain list and one aligned area list + data["ligand_contact_area_chains"] = list(self.chain_contact_areas) + data["ligand_contact_area_values"] = list(self.chain_contact_areas.values()) + from plinder.data.annotations.cif_utils import residue_address + + # residue address as in covalent_linkages; an ASU fact, so no instance + pocket_unresolved: set[str] = set() + for instance_chain, residue_numbers in self.neighboring_residues.items(): + asym_id = instance_chain.split(".", maxsplit=1)[-1] + for residue_number in residue_numbers: + residue = chains[asym_id].residues[residue_number] + auth_seq = residue.auth_number + if residue.insertion_code not in {"", ".", "?"}: + auth_seq = f"{auth_seq}{residue.insertion_code}" + pocket_unresolved.update( + residue_address( + auth_seq, residue.name, asym_id, residue_number, atom_name + ) + for atom_name in residue.unresolved_atom_names + ) + data["ligand_pocket_unresolved_atoms"] = sorted(pocket_unresolved) + # chains + data.update( + {"ligand_auth_id": chains[self.asym_id].auth_id} + ) # not a cached_property b/c it needs chains! + for chain_type in [ + "protein", + "interacting_ligand", + "neighboring_ligand", + ]: + data.update(self.format_chains(chain_type, chains)) + # residues + for residue_type in ["interacting", "neighboring"]: + data.update(self.format_residues(residue_type, chains)) + + return data diff --git a/src/plinder/data/annotations/mmpdb_utils.py b/src/plinder/data/annotations/mmpdb_utils.py new file mode 100644 index 000000000..a46122c62 --- /dev/null +++ b/src/plinder/data/annotations/mmpdb_utils.py @@ -0,0 +1,486 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Build a compact matched-molecular-pair table for unique ligand SMILES.""" + +from __future__ import annotations + +import gzip +import hashlib +import json +import shutil +import subprocess +from concurrent.futures import ThreadPoolExecutor +from importlib.metadata import PackageNotFoundError, version +from pathlib import Path +from tempfile import TemporaryDirectory +from typing import Sequence, cast + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +from rdkit import Chem +from rdkit.rdBase import BlockLogs + +from plinder.core.utils import schemas +from plinder.core.utils.log import setup_logger +from plinder.core.utils.sanitize import mol_from_smiles +from plinder.core.utils.sanitize import sanitize as peppr_sanitize + +LOG = setup_logger(__name__) + + +def _mmpdb_version() -> str: + try: + return version("mmpdb") + except PackageNotFoundError: + return "unknown" + + +def _empty_pair_table() -> pa.Table: + return pa.Table.from_arrays( + [pa.array([], type=field.type) for field in schemas.LIGAND_MMP_PAIR_SCHEMA], + schema=schemas.LIGAND_MMP_PAIR_SCHEMA, + ) + + +def _ligand_table( + fingerprint_path: Path, +) -> tuple[pd.DataFrame, list[dict[str, int | str]]]: + if not fingerprint_path.is_file(): + raise FileNotFoundError( + "matched molecular pairs require the unique ligand fingerprint table: " + f"{fingerprint_path}" + ) + ligands = pd.read_parquet( + fingerprint_path, + columns=["ligand_smiles_id", "ligand_rdkit_canonical_smiles"], + ) + if ligands["ligand_smiles_id"].isna().any(): + raise ValueError("unique ligand SMILES contain missing ligand_smiles_id values") + if ligands["ligand_rdkit_canonical_smiles"].isna().any(): + raise ValueError("unique ligand SMILES contain missing structures") + if ligands["ligand_smiles_id"].duplicated().any(): + raise ValueError( + "unique ligand SMILES contain duplicate ligand_smiles_id values" + ) + if ligands["ligand_rdkit_canonical_smiles"].duplicated().any(): + raise ValueError("unique ligand SMILES contain duplicate structures") + + ligands = ligands.sort_values("ligand_smiles_id").reset_index(drop=True) + ligands["ligand_smiles_id"] = ligands["ligand_smiles_id"].astype("int32") + ligands["ligand_rdkit_canonical_smiles"] = ligands[ + "ligand_rdkit_canonical_smiles" + ].astype(str) + heavy_atom_counts: list[int] = [] + included_rows: list[int] = [] + exclusions: list[dict[str, int | str]] = [] + with BlockLogs(): + for row, (ligand_id, smiles) in enumerate( + ligands[["ligand_smiles_id", "ligand_rdkit_canonical_smiles"]].itertuples( + index=False, name=None + ) + ): + # mmpdb itself uses the strict parser. Do not rewrite stored chemistry + # to make it fragmentable, or reject the entire release for a molecule + # that the rest of ingest supports. + mol = Chem.MolFromSmiles(smiles) + reason = None + if mol is None: + if mol_from_smiles(smiles) is None: + raise ValueError( + f"ligand_smiles_id {ligand_id} has invalid canonical SMILES" + ) + reason = "unsupported_by_mmpdb_smiles_parser" + elif any( + str(bond.GetBondType()).startswith("DATIVE") for bond in mol.GetBonds() + ): + reason = "metal_dative_bonds" + if reason is not None: + exclusions.append( + { + "ligand_smiles_id": int(ligand_id), + "smiles": smiles, + "reason": reason, + } + ) + continue + included_rows.append(row) + heavy_atom_counts.append(mol.GetNumHeavyAtoms()) + ligands = ligands.iloc[included_rows].reset_index(drop=True) + ligands["num_heavy_atoms"] = pd.Series(heavy_atom_counts, dtype="int16") + if exclusions: + LOG.info( + "excluding %d ligand SMILES from MMP generation; " + "IDs and reasons are recorded in the MMP manifest", + len(exclusions), + ) + return ligands, exclusions + + +def _ligand_signature(ligands: pd.DataFrame) -> str: + digest = hashlib.sha256() + for ligand_id, smiles in ligands[ + ["ligand_smiles_id", "ligand_rdkit_canonical_smiles"] + ].itertuples(index=False, name=None): + digest.update(str(int(ligand_id)).encode()) + digest.update(b"\0") + digest.update(smiles.encode()) + digest.update(b"\n") + return digest.hexdigest() + + +def _run_command(arguments: Sequence[str], *, cwd: Path) -> None: + LOG.info("running %s", " ".join(arguments)) + try: + completed = subprocess.run( + list(arguments), + cwd=cwd, + check=True, + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + text=True, + ) + except subprocess.CalledProcessError as exc: + output = (exc.stdout or "").strip() + if len(output) > 8_000: + output = output[-8_000:] + raise RuntimeError( + f"mmpdb command failed ({' '.join(arguments)}):\n{output}" + ) from exc + if completed.stdout: + LOG.info("mmpdb: %s", completed.stdout.rstrip()) + + +def _run_commands( + commands: Sequence[Sequence[str]], *, cwd: Path, workers: int +) -> None: + if not commands: + return + with ThreadPoolExecutor(max_workers=min(workers, len(commands))) as executor: + futures = [ + executor.submit(_run_command, command, cwd=cwd) for command in commands + ] + for future in futures: + future.result() + + +def _gzip_has_rows(path: Path) -> bool: + with gzip.open(path, "rb") as handle: + return bool(handle.read(1)) + + +def _generate_pair_files( + *, ligands: pd.DataFrame, work_dir: Path, threads: int, executable: str +) -> list[Path]: + smiles_path = work_dir / "ligands.smi" + ligands[["ligand_rdkit_canonical_smiles", "ligand_smiles_id"]].to_csv( + smiles_path, sep="\t", header=False, index=False + ) + if ligands.empty: + return [] + + shard_count = min(threads, len(ligands)) + _run_command( + [executable, "smi_split", "-n", str(shard_count), smiles_path.name], + cwd=work_dir, + ) + smiles_shards = sorted(work_dir.glob("ligands.[0-9][0-9][0-9][0-9].smi")) + if not smiles_shards: + raise RuntimeError("mmpdb did not create any SMILES shards") + _run_commands( + [[executable, "fragment", "-j", "1", shard.name] for shard in smiles_shards], + cwd=work_dir, + workers=threads, + ) + fragment_files = sorted(work_dir.glob("ligands.[0-9][0-9][0-9][0-9].fragdb")) + if len(fragment_files) != len(smiles_shards): + raise RuntimeError( + "mmpdb fragmentation did not produce one database per SMILES shard" + ) + + _run_command( + [ + executable, + "fragdb_partition", + "-n", + str(shard_count), + "--template", + "partition.{i:04}.fragdb", + *[path.name for path in fragment_files], + ], + cwd=work_dir, + ) + partition_files = sorted(work_dir.glob("partition.[0-9][0-9][0-9][0-9].fragdb")) + if not partition_files: + return [] + _run_commands( + [ + [ + executable, + "index", + "--out", + "csv.gz", + "-o", + partition.with_suffix(".csv.gz").name, + partition.name, + ] + for partition in partition_files + ], + cwd=work_dir, + workers=threads, + ) + pair_files = sorted(work_dir.glob("partition.[0-9][0-9][0-9][0-9].csv.gz")) + if len(pair_files) != len(partition_files): + raise RuntimeError("mmpdb indexing did not produce one pair file per partition") + return [path for path in pair_files if _gzip_has_rows(path)] + + +def _core_table(shared_cores: Sequence[str]) -> pd.DataFrame: + rows: list[tuple[str, int, int]] = [] + with BlockLogs(): + for shared_core in shared_cores: + mol = Chem.MolFromSmiles(shared_core, sanitize=False) + if mol is not None: + peppr_sanitize(mol) + else: + mol = Chem.MolFromSmarts(shared_core) + if mol is None: + raise ValueError( + f"mmpdb emitted an unreadable shared core: {shared_core}" + ) + rows.append((shared_core, shared_core.count("*"), mol.GetNumHeavyAtoms())) + return pd.DataFrame( + rows, + columns=[ + "shared_core_smiles", + "num_cuts", + "shared_core_num_heavy_atoms", + ], + ).astype( + { + "num_cuts": "int8", + "shared_core_num_heavy_atoms": "int16", + } + ) + + +def _sql_paths(paths: Sequence[Path]) -> str: + return ", ".join( + f"'{path.as_posix().replace(chr(39), chr(39) * 2)}'" for path in paths + ) + + +def _write_pair_parquet( + *, pair_files: Sequence[Path], ligands: pd.DataFrame, output_path: Path +) -> None: + if not pair_files: + pq.write_table(_empty_pair_table(), output_path, compression="zstd") + return + + import duckdb + + connection = duckdb.connect() + raw_path = pair_files[0].parent / "raw_pairs.parquet" + raw_path_sql = raw_path.as_posix().replace("'", "''") + pair_paths_sql = _sql_paths(pair_files) + connection.execute( + f""" + COPY ( + SELECT + try_cast(ligand_smiles_id_1 AS INTEGER) AS ligand_smiles_id_1, + try_cast(ligand_smiles_id_2 AS INTEGER) AS ligand_smiles_id_2, + transformation, + shared_core_smiles + FROM read_csv( + [{pair_paths_sql}], + delim='\t', + header=false, + columns={{ + 'raw_smiles_1': 'VARCHAR', + 'raw_smiles_2': 'VARCHAR', + 'ligand_smiles_id_1': 'VARCHAR', + 'ligand_smiles_id_2': 'VARCHAR', + 'transformation': 'VARCHAR', + 'shared_core_smiles': 'VARCHAR' + }} + ) + ) TO '{raw_path_sql}' + (FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 1_000_000) + """ + ) + invalid_ids = cast( + tuple[int], + connection.execute( + f""" + SELECT count(*) + FROM read_parquet('{raw_path_sql}') + WHERE ligand_smiles_id_1 IS NULL OR ligand_smiles_id_2 IS NULL + """ + ).fetchone(), + )[0] + if invalid_ids: + connection.close() + raise ValueError(f"mmpdb emitted {invalid_ids} non-integer ligand IDs") + + shared_cores = ( + connection.execute( + f""" + SELECT DISTINCT shared_core_smiles + FROM read_parquet('{raw_path_sql}') + ORDER BY shared_core_smiles + """ + ) + .fetch_df()["shared_core_smiles"] + .tolist() + ) + core_table = _core_table(shared_cores) + ligand_lookup = ligands.rename( + columns={ + "ligand_rdkit_canonical_smiles": "ligand_smiles", + "num_heavy_atoms": "ligand_num_heavy_atoms", + } + )[["ligand_smiles_id", "ligand_smiles", "ligand_num_heavy_atoms"]] + connection.register("ligand_lookup", ligand_lookup) + connection.register("core_lookup", core_table) + missing_ids = cast( + tuple[int], + connection.execute( + f""" + SELECT count(*) + FROM read_parquet('{raw_path_sql}') raw + LEFT JOIN ligand_lookup ligand_1 + ON raw.ligand_smiles_id_1 = ligand_1.ligand_smiles_id + LEFT JOIN ligand_lookup ligand_2 + ON raw.ligand_smiles_id_2 = ligand_2.ligand_smiles_id + WHERE ligand_1.ligand_smiles_id IS NULL + OR ligand_2.ligand_smiles_id IS NULL + """ + ).fetchone(), + )[0] + if missing_ids: + connection.close() + raise ValueError( + f"mmpdb emitted {missing_ids} pairs with unknown ligand_smiles_id values" + ) + + output_sql = output_path.as_posix().replace("'", "''") + connection.execute( + f""" + COPY ( + SELECT DISTINCT + raw.ligand_smiles_id_1::INTEGER AS ligand_smiles_id_1, + raw.ligand_smiles_id_2::INTEGER AS ligand_smiles_id_2, + ligand_1.ligand_smiles::VARCHAR AS ligand_smiles_1, + ligand_2.ligand_smiles::VARCHAR AS ligand_smiles_2, + raw.transformation::VARCHAR AS transformation, + raw.shared_core_smiles::VARCHAR AS shared_core_smiles, + core.num_cuts::TINYINT AS num_cuts, + core.shared_core_num_heavy_atoms::SMALLINT + AS shared_core_num_heavy_atoms, + ligand_1.ligand_num_heavy_atoms::SMALLINT + AS ligand_1_num_heavy_atoms, + ligand_2.ligand_num_heavy_atoms::SMALLINT + AS ligand_2_num_heavy_atoms, + cast( + core.shared_core_num_heavy_atoms::FLOAT + / nullif(ligand_1.ligand_num_heavy_atoms, 0) + AS FLOAT + ) AS ligand_1_shared_core_fraction, + cast( + core.shared_core_num_heavy_atoms::FLOAT + / nullif(ligand_2.ligand_num_heavy_atoms, 0) + AS FLOAT + ) AS ligand_2_shared_core_fraction + FROM read_parquet('{raw_path_sql}') raw + INNER JOIN ligand_lookup ligand_1 + ON raw.ligand_smiles_id_1 = ligand_1.ligand_smiles_id + INNER JOIN ligand_lookup ligand_2 + ON raw.ligand_smiles_id_2 = ligand_2.ligand_smiles_id + INNER JOIN core_lookup core USING (shared_core_smiles) + ORDER BY + ligand_smiles_id_1, + ligand_smiles_id_2, + shared_core_smiles, + transformation + ) TO '{output_sql}' + (FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 1_000_000) + """ + ) + connection.close() + + actual_schema = pq.read_schema(output_path) + if not actual_schema.equals(schemas.LIGAND_MMP_PAIR_SCHEMA): + raise ValueError( + f"ligand MMP output schema differs from the release schema: {actual_schema}" + ) + + +def make_ligand_mmp_pairs( + *, + data_dir: Path, + scratch_dir: Path, + threads: int = 4, + force_update: bool = False, +) -> Path: + """Generate matched molecular pairs for supported unique proper-ligand SMILES. + + The manifest records input exclusions for chemistry that mmpdb cannot handle. + These exclusions apply only to MMP generation, not to the other ligand tables. + """ + if threads < 1: + raise ValueError("MMP generation threads must be positive") + fingerprint_path = data_dir / "fingerprints" / "ligands_per_smiles.parquet" + output_path = data_dir / "index" / "ligand_mmp_pairs.parquet" + manifest_path = data_dir / "index" / "ligand_mmp_pairs.manifest.json" + ligands, exclusions = _ligand_table(fingerprint_path) + manifest = { + "mmpdb_version": _mmpdb_version(), + "ligand_signature": _ligand_signature(ligands), + "input_exclusions": exclusions, + } + if not force_update and output_path.is_file() and manifest_path.is_file(): + try: + cached_manifest = json.loads(manifest_path.read_text()) + schema_is_current = pq.read_schema(output_path).equals( + schemas.LIGAND_MMP_PAIR_SCHEMA + ) + except (OSError, ValueError, json.JSONDecodeError): + schema_is_current = False + cached_manifest = None + if cached_manifest == manifest and schema_is_current: + LOG.info("ligand MMP pairs already match the unique ligand SMILES") + return output_path + + executable = shutil.which("mmpdb") + if executable is None: + raise RuntimeError( + "mmpdb is required to generate ligand MMP pairs; install the PLINDER " + "data dependencies" + ) + output_path.parent.mkdir(exist_ok=True, parents=True) + scratch_dir.mkdir(exist_ok=True, parents=True) + temporary_output = output_path.with_suffix(".tmp.parquet") + temporary_output.unlink(missing_ok=True) + try: + with TemporaryDirectory(prefix="plinder-mmp-", dir=scratch_dir) as work: + pair_files = _generate_pair_files( + ligands=ligands, + work_dir=Path(work), + threads=threads, + executable=executable, + ) + _write_pair_parquet( + pair_files=pair_files, + ligands=ligands, + output_path=temporary_output, + ) + temporary_output.replace(output_path) + except BaseException: + temporary_output.unlink(missing_ok=True) + raise + + temporary_manifest = manifest_path.with_suffix(".tmp.json") + temporary_manifest.write_text(json.dumps(manifest, indent=2, sort_keys=True) + "\n") + temporary_manifest.replace(manifest_path) + LOG.info("wrote ligand MMP pairs to %s", output_path) + return output_path diff --git a/src/plinder/data/annotations/protein_utils.py b/src/plinder/data/annotations/protein_utils.py new file mode 100644 index 000000000..36c1a49e5 --- /dev/null +++ b/src/plinder/data/annotations/protein_utils.py @@ -0,0 +1,780 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import functools +from collections import Counter +from collections.abc import Iterable, Mapping +from functools import cached_property +from typing import TYPE_CHECKING, Any, NamedTuple + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +from pydantic import ConfigDict, Field + +from plinder.core.utils.log import setup_logger +from plinder.data.annotations.get_ligand_validation import ( + ResidueListValidation, + ResidueValidation, + ResidueValidationThresholds, +) +from plinder.data.annotations.utils import DocBaseModel + +if TYPE_CHECKING: + from PDBValidation.Validation import PDBValidation + + +@functools.cache +def _standard_aa_names() -> set[str]: + """Standard amino acid 3-letter codes.""" + import biotite.structure.info as info + + return set(info.amino_acid_names()) + + +@functools.cache +def _standard_na_names() -> set[str]: + """Standard nucleotide 3-letter codes (RNA + DNA).""" + return {"A", "C", "G", "U", "DA", "DC", "DG", "DT", "DU"} + + +@functools.cache +def _ccd_parent_components() -> dict[str, str]: + """``comp_id -> mon_nstd_parent_comp_id`` from biotite's bundled CCD.""" + from biotite.structure.info import ccd as bundled_ccd + + chem_comp = bundled_ccd.get_ccd()["chem_comp"] + return dict( + zip( + chem_comp["id"].as_array(str), + chem_comp["mon_nstd_parent_comp_id"].as_array(str), + ) + ) + + +LOG = setup_logger(__name__) + +_CANONICAL_MONOMERS = frozenset( + { + "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", + "LEU", "LYS", "MET", "PHE", "PRO", "SER", "THR", "TRP", "TYR", "VAL", + "UNK", "A", "C", "G", "U", "I", "N", "DA", "DC", "DG", "DT", "DU", "DI", "DN", + } +) # fmt: skip + + +def get_modified_residues( + block: pdbx.CIFBlock, + residue_author_ids: Mapping[str, Mapping[int, tuple[str, str]]] | None = None, +) -> dict[str, list[str]]: + """Non-canonical SEQRES monomers per label asym. + + Entries are the :func:`~plinder.data.annotations.cif_utils.residue_address` + ``{auth_seq}:{comp_id}:{asym}:{label_seq}`` followed by ``>{parent}`` and + `` (details)`` from ``pdbx_struct_mod_residue`` when present. Built from + ``entity_poly_seq`` (``comp_id`` is its ``mon_id``), so unresolved positions + are included with ``?`` as ``auth_seq``. Parent from + ``pdbx_struct_mod_residue``, else the CCD, else ``?``. + """ + from plinder.data.annotations.cif_utils import _iter_category_rows, residue_address + + if residue_author_ids is None: + _, residue_author_ids = get_atom_site_author_ids(block) + modified_by_entity: dict[str, list[tuple[int, str]]] = {} + for row in _iter_category_rows( + block, "entity_poly_seq", ["entity_id", "num", "mon_id"] + ): + if row["mon_id"] in _CANONICAL_MONOMERS: + continue + try: + number = int(row["num"]) + except ValueError: + continue + modified_by_entity.setdefault(row["entity_id"], []).append( + ( + number, + row["mon_id"], + ) + ) + if not modified_by_entity: + return {} + missing = {"", ".", "?"} + deposited: dict[tuple[str, int, str], tuple[str, str]] = {} + for row in _iter_category_rows( + block, + "pdbx_struct_mod_residue", + ["label_asym_id", "label_seq_id", "label_comp_id", "parent_comp_id", "details"], + ): + try: + key = (row["label_asym_id"], int(row["label_seq_id"]), row["label_comp_id"]) + except ValueError: + continue + deposited[key] = (row["parent_comp_id"], row["details"]) + ccd_parents = _ccd_parent_components() + modified: dict[str, list[str]] = {} + for row in _iter_category_rows(block, "struct_asym", ["id", "entity_id"]): + positions = modified_by_entity.get(row["entity_id"]) + if not positions: + continue + asym_id = row["id"] + author_ids = residue_author_ids.get(asym_id, {}) + entries = [] + for number, mon_id in sorted(positions): + parent, details = deposited.get((asym_id, number, mon_id), ("", "")) + if parent in missing: + parent = ccd_parents.get(mon_id, "?") + if parent in missing: + parent = "?" + auth_seq, insertion = author_ids.get(number, ("?", ".")) + if insertion not in missing: + auth_seq = f"{auth_seq}{insertion}" + entry = f"{residue_address(auth_seq, mon_id, asym_id, number)}>{parent}" + if details not in missing: + entry = f"{entry} ({details})" + entries.append(entry) + modified[asym_id] = entries + return modified + + +class UnobservedAtom(NamedTuple): + """A ``pdbx_unobs_or_zero_occ_atoms`` row in ``residue_address`` fields.""" + + comp_id: str + auth_seq: str # auth_seq_id with insertion code + label_seq: str # label_seq_id; "." for non-polymer and branched residues + atom_name: str + zero_occupancy: bool # occupancy_flag 0: modelled at zero occupancy, not absent + + +def get_unobserved_atoms( + block: pdbx.CIFBlock, +) -> tuple[dict[str, dict[int, list[str]]], dict[str, list[UnobservedAtom]]] | None: + """Model-1 rows of ``pdbx_unobs_or_zero_occ_atoms``, or ``None`` when absent. + + Returns ``(asym -> label_seq_id -> atom names)`` for polymer residues and + ``(asym -> [UnobservedAtom])`` for every row. + """ + from plinder.data.annotations.cif_utils import _iter_category_rows + + category = "pdbx_unobs_or_zero_occ_atoms" + if category not in block: + return None + columns = [ + "PDB_model_num", + "polymer_flag", + "label_asym_id", + "label_comp_id", + "label_seq_id", + "auth_seq_id", + "PDB_ins_code", + "label_atom_id", + "occupancy_flag", + ] + absent = [column for column in columns if column not in block[category]] + if absent: + LOG.warning(f"{category} lacks {absent}; ignoring the category") + return None + missing = {"", ".", "?"} + by_residue: dict[str, dict[int, list[str]]] = {} + by_chain: dict[str, list[UnobservedAtom]] = {} + for row in _iter_category_rows(block, category, columns): + if row["PDB_model_num"] not in {"1", "?", "."}: + continue + asym_id = row["label_asym_id"] + auth_seq = row["auth_seq_id"] + if row["PDB_ins_code"] not in missing: + auth_seq = f"{auth_seq}{row['PDB_ins_code']}" + is_polymer = row["polymer_flag"] == "Y" + by_chain.setdefault(asym_id, []).append( + UnobservedAtom( + row["label_comp_id"], + auth_seq, + row["label_seq_id"] if is_polymer else ".", + row["label_atom_id"], + row["occupancy_flag"] == "0", + ) + ) + try: + number = int(row["label_seq_id"]) + except ValueError: + continue + by_residue.setdefault(asym_id, {}).setdefault(number, []).append( + row["label_atom_id"] + ) + return by_residue, by_chain + + +def _get_chain_type_from_cif(block: pdbx.CIFBlock, entity_id: str) -> str: + """Get chain type string from CIF entity/entity_poly categories.""" + # Try _entity_poly.type first + if "entity_poly" in block: + ep = block["entity_poly"] + ep_ids = ep["entity_id"].as_array() + ep_types = ep["type"].as_array() + for i, eid in enumerate(ep_ids): + if eid == entity_id: + return str(ep_types[i]) + # Fall back to _entity.type + if "entity" in block: + ent = block["entity"] + ent_ids = ent["id"].as_array() + ent_types = ent["type"].as_array() + for i, eid in enumerate(ent_ids): + if eid == entity_id: + return str(ent_types[i]) + return "unknown" + + +def get_atom_site_author_ids( + block: pdbx.CIFBlock, +) -> tuple[dict[str, str], dict[str, dict[int, tuple[str, str]]]]: + """Return author chain and residue IDs keyed by label-asym coordinates. + + The residue mapping contains ``auth_seq_id`` and ``pdbx_PDB_ins_code`` for + each resolved ``(label_asym_id, label_seq_id)`` pair. Custom mmCIFs may + omit author fields, in which case the corresponding label IDs are used. + """ + if "atom_site" not in block: + return {}, {} + atom_site = block["atom_site"] + if not {"label_asym_id", "label_seq_id"}.issubset(atom_site): + return {}, {} + + label_asym_ids = atom_site["label_asym_id"].as_array() + label_seq_ids = atom_site["label_seq_id"].as_array() + auth_asym_ids = ( + atom_site["auth_asym_id"].as_array() + if "auth_asym_id" in atom_site + else label_asym_ids + ) + auth_seq_ids = ( + atom_site["auth_seq_id"].as_array() + if "auth_seq_id" in atom_site + else label_seq_ids + ) + insertion_codes = ( + atom_site["pdbx_PDB_ins_code"].as_array() + if "pdbx_PDB_ins_code" in atom_site + else np.full(len(label_asym_ids), ".", dtype=object) + ) + + chain_auth_ids: dict[str, str] = {} + residue_author_ids: dict[str, dict[int, tuple[str, str]]] = {} + missing = {"", ".", "?"} + for label_asym, label_seq, auth_asym, auth_seq, insertion_code in zip( + label_asym_ids, + label_seq_ids, + auth_asym_ids, + auth_seq_ids, + insertion_codes, + ): + asym_id = str(label_asym) + author_chain = str(auth_asym) + if author_chain in missing: + author_chain = asym_id + chain_auth_ids.setdefault(asym_id, author_chain) + try: + residue_number = int(str(label_seq)) + except ValueError: + # Non-polymer atoms use missing label_seq_id values and are not + # part of a receptor residue mapping. + continue + author_number = str(auth_seq) + if author_number in missing: + author_number = str(residue_number) + insertion = str(insertion_code) + if insertion in missing: + insertion = "." + residue_author_ids.setdefault(asym_id, {}).setdefault( + residue_number, (author_number, insertion) + ) + return chain_auth_ids, residue_author_ids + + +def get_seqres_from_cif(block: pdbx.CIFBlock) -> dict[str, str]: + """Extract SEQRES (one-letter sequences) per chain from CIF.""" + seqres: dict[str, str] = {} + if "entity_poly" not in block: + return seqres + ep = block["entity_poly"] + if "pdbx_strand_id" not in ep or "pdbx_seq_one_letter_code_can" not in ep: + return seqres + strand_ids = ep["pdbx_strand_id"].as_array() + sequences = ep["pdbx_seq_one_letter_code_can"].as_array() + for strands, seq in zip(strand_ids, sequences): + # Clean up sequence (remove newlines, semicolons) + clean_seq = seq.replace("\n", "").replace(";", "").strip() + for chain_id in strands.split(","): + seqres[chain_id.strip()] = clean_seq + return seqres + + +def _is_polypeptide(chain_type_str: str) -> bool: + return "polypeptide" in chain_type_str.lower() + + +def _is_polynucleotide(chain_type_str: str) -> bool: + return ( + "polyribonucleotide" in chain_type_str.lower() + or "polydeoxyribonucleotide" in chain_type_str.lower() + ) + + +def get_receptor_type(chain_types: Iterable[str]) -> str: + """Return a deterministic receptor-composition label for CIF chain types.""" + components: set[str] = set() + for chain_type in chain_types: + normalized = chain_type.lower() + if "polypeptide" in normalized: + components.add("protein") + if "polydeoxyribonucleotide" in normalized: + components.add("dna") + if "polyribonucleotide" in normalized: + components.add("rna") + if not any( + marker in normalized + for marker in ( + "polypeptide", + "polydeoxyribonucleotide", + "polyribonucleotide", + ) + ): + components.add("other") + order = ("protein", "dna", "rna", "other") + return "+".join(component for component in order if component in components) + + +def _is_water(chain_type_str: str) -> bool: + return "water" in chain_type_str.lower() + + +def _is_polymer(chain_type_str: str) -> bool: + return "poly" in chain_type_str.lower() + + +def sequences_match_core(seq_a: str, seq_b: str, min_coverage: float = 0.9) -> bool: + """Check that two sequences share an identical core (no internal mutations). + + Allows terminal overhangs (N/C-term tags, signal peptides, construct + boundaries) but rejects any substitution in the aligned region. + + Uses local alignment to find the best-scoring overlap, then verifies + that every aligned position is identical and the alignment covers at + least *min_coverage* of the shorter sequence. + + Parameters + ---------- + seq_a, seq_b : str + Protein sequences to compare. + min_coverage : float + Minimum fraction of the shorter sequence that must be aligned. + + Returns + ------- + bool + True if the core overlap is 100% identical and coverage is sufficient. + """ + from biotite.sequence import ProteinSequence + from biotite.sequence.align import SubstitutionMatrix, align_optimal + + if not seq_a or not seq_b: + return False + try: + s1 = ProteinSequence(seq_a) + s2 = ProteinSequence(seq_b) + except Exception: + return False + matrix = SubstitutionMatrix.std_protein_matrix() + alignments = align_optimal(s1, s2, matrix, local=True) + if not alignments: + return False + trace = alignments[0].trace + n_aligned = 0 + n_identical = 0 + for i, j in trace: + if i != -1 and j != -1: + n_aligned += 1 + if s1[i] == s2[j]: + n_identical += 1 + min_len = min(len(s1), len(s2)) + return n_aligned == n_identical and n_aligned >= min_coverage * min_len + + +def detect_ligand_chains( + entry: Any, + min_polymer_size: int = 12, +) -> dict[str, str]: + """Detect which chains are ligands vs receptor polymers. + + A polymer chain (protein, NA, saccharide) with >= min_polymer_size + residues is receptor. Everything else โ€” non-polymers, short + polymers, and BIRD-annotated chains โ€” is a ligand. + + Default threshold of 12 is the minimum length for meaningful + sequence searches (MMseqs2/Foldseek). + """ + ligand_chains = dict() + for chain_name, chain in entry.chains.items(): + ct = chain.chain_type_str + if _is_water(ct): + continue + + chain_length = len(chain.residues) + bird_id = list(chain.mappings.get("BIRD", {"": None}))[0] + + # BIRD-annotated short chains are ligands irrespective of polymer type or length + if bird_id: + ligand_chains[chain_name] = ct + # Polymers >= threshold are receptor + elif _is_polymer(ct) and chain_length >= min_polymer_size: + continue + # Everything else is ligand + else: + ligand_chains[chain_name] = ct + return ligand_chains + + +def detect_ligand_chains_from_cif( + block: pdbx.CIFBlock, + min_polymer_size: int = 12, +) -> dict[str, str] | None: + """Preflight ligand-chain detection without building a bonded AtomArray. + + The residue count mirrors :func:`detect_ligand_chains`: consecutive + ``label_seq_id`` values in model 1 correspond to the residue starts used + by :class:`Chain`. ``None`` means the CIF lacks the columns needed for a + reliable decision and the caller must fall back to full structure loading. + """ + if "struct_asym" not in block or "atom_site" not in block: + return None + struct_asym = block["struct_asym"] + atom_site = block["atom_site"] + if not {"id", "entity_id"}.issubset(struct_asym) or not { + "label_asym_id", + "label_seq_id", + }.issubset(atom_site): + return None + + atom_asym_ids = np.asarray(atom_site["label_asym_id"].as_array(), dtype=str) + atom_seq_ids = np.asarray(atom_site["label_seq_id"].as_array(), dtype=str) + if "pdbx_PDB_model_num" in atom_site: + model_numbers = np.asarray( + atom_site["pdbx_PDB_model_num"].as_array(), dtype=str + ) + model_mask = model_numbers == "1" + atom_asym_ids = atom_asym_ids[model_mask] + atom_seq_ids = atom_seq_ids[model_mask] + + valid_residue = ~np.isin(atom_seq_ids, (".", "?", "")) + residue_asym_ids = atom_asym_ids[valid_residue] + residue_seq_ids = atom_seq_ids[valid_residue] + residue_counts: Counter[str] = Counter() + if len(residue_asym_ids): + residue_starts = np.ones(len(residue_asym_ids), dtype=bool) + residue_starts[1:] = (residue_asym_ids[1:] != residue_asym_ids[:-1]) | ( + residue_seq_ids[1:] != residue_seq_ids[:-1] + ) + residue_counts.update(residue_asym_ids[residue_starts]) + + bird_asym_ids: set[str] = set() + if "pdbx_molecule" in block and "asym_id" in block["pdbx_molecule"]: + bird_asym_ids.update( + str(value) for value in block["pdbx_molecule"]["asym_id"].as_array() + ) + + observed_asym_ids = set(atom_asym_ids) + ligand_chains: dict[str, str] = {} + for asym_id, entity_id in zip( + struct_asym["id"].as_array(), + struct_asym["entity_id"].as_array(), + ): + asym_id = str(asym_id) + if asym_id not in observed_asym_ids: + continue + chain_type = _get_chain_type_from_cif(block, str(entity_id)) + if _is_water(chain_type): + continue + if asym_id in bird_asym_ids: + ligand_chains[asym_id] = chain_type + elif _is_polymer(chain_type) and residue_counts[asym_id] >= min_polymer_size: + continue + else: + ligand_chains[asym_id] = chain_type + return ligand_chains + + +class Residue(DocBaseModel): + chain: str + index: int + number: int + auth_number: str + insertion_code: str = "." + one_letter_code: str + name: str + chem_type: str + validation: ResidueValidation | None = None + selected_altcode: str = Field( + default=".", + exclude=True, + description="[EXCLUDE] Deposited alternate conformer selected for this residue", + ) + unresolved_atom_names: list[str] = Field( + default_factory=list, + description="[EXCLUDE] label_atom_id of heavy atoms missing from the model (wwPDB unobserved-atom records, else CCD template minus resolved atoms)", + ) + """Single residue in a polymer chain. + + Parameters + ---------- + chain : str + chain name + index : int + residue index + number : int + residue number + one_letter_code : str + residue one-letter code + name : str + residue name + chem_type: str + residue chemical type + + Examples + -------- + TODO: Add example + """ + + +class Chain(DocBaseModel): + asym_id: str = Field(description="Chain asymmetric id") + auth_id: str = Field(description="Chain author id") + entity_id: str = Field(description="Chain entity id") + chain_type_str: str = Field( + description="[EXCLUDE] Chain type string from CIF entity_poly.type" + ) + residues: dict[int, Residue] = Field( + description="[EXCLUDE] Dictionary of residues in chain with keys as residue number" + ) + length: int = Field(description="SEQRES length") + num_unresolved_residues: int = Field( + description="Number of unresolved residues (SEQRES length - len(residues))" + ) + mappings: dict[str, dict[str, list[tuple[str, str] | None]]] = Field( + default_factory=dict, + description="[EXCLUDE] Mapping of metadata associated with chain with keys as chain asym id", + ) + holo: bool = Field( + default=True, description="[EXCLUDE] Is the chain part of a holo system or not" + ) + validation: ResidueListValidation | None = Field( + default=None, + description="[EXCLUDE] Crystal validation information for the residues in the chain", + ) + modified_residues: list[str] = Field( + default_factory=list, + description="[EXCLUDE] Non-canonical SEQRES monomers as {auth_seq}:{comp_id}:{asym}:{label_seq}>{parent} (details); residue address as in ligand_covalent_linkages", + ) + + # Allow arbitrary types for cached properties + model_config = ConfigDict( + arbitrary_types_allowed=True, + ) + + @classmethod + def from_cif_data( + cls, + asym_id: str, + block: "pdbx.CIFBlock", + atoms: "struc.AtomArray", + seqres_length: int, + *, + entity_id: str | None = None, + auth_id: str | None = None, + chain_type_str: str | None = None, + residue_author_ids: Mapping[int, tuple[str, str]] | None = None, + modified_residues: list[str] | None = None, + unresolved_atoms: Mapping[int, list[str]] | None = None, + ) -> "Chain": + """Create Chain from biotite CIF data. + + Parameters + ---------- + asym_id : str + Chain asymmetric ID. + block : pdbx.CIFBlock + CIF data block for metadata lookup. + atoms : AtomArray + Atoms belonging to this chain. + seqres_length : int + SEQRES length. + entity_id, auth_id, chain_type_str : str, optional + Pre-indexed CIF metadata. Supplying these avoids repeatedly + scanning large ``struct_asym`` and entity categories when an + entry contains thousands of chains. + residue_author_ids : mapping, optional + Pre-indexed ``label_seq_id -> (auth_seq_id, insertion_code)`` + mapping for this label-asym chain. + modified_residues : list[str], optional + Pre-indexed :func:`get_modified_residues` entries for this chain. + unresolved_atoms : mapping, optional + ``label_seq_id -> atom names`` from the wwPDB unobserved-atom records; + ``None`` derives them from the CCD template of each residue instead. + """ + import biotite.structure as struc + import biotite.structure.info as info + + from plinder.core.structure.ccd_template import unresolved_atoms_from_template + + if auth_id is None or residue_author_ids is None: + chain_auth_ids, author_residues_by_chain = get_atom_site_author_ids(block) + if auth_id is None: + auth_id = chain_auth_ids.get(asym_id) + if residue_author_ids is None: + residue_author_ids = author_residues_by_chain.get(asym_id, {}) + + # Build residue dict + residues = {} + res_starts = struc.get_residue_starts(atoms, add_exclusive_stop=True) + for idx, (start, stop) in enumerate(zip(res_starts[:-1], res_starts[1:])): + resnum = int(atoms.res_id[start]) + resname = atoms.res_name[start] + auth_resnum, insertion_code = residue_author_ids.get( + resnum, (str(resnum), ".") + ) + selected_altcode = "." + if hasattr(atoms, "selected_altloc_id"): + selected_altcode = next( + ( + str(altcode) + for altcode in atoms.selected_altloc_id[start:stop] + if str(altcode) not in {".", "?", " ", ""} + ), + ".", + ) + # One-letter code: try amino acid first, then nucleotide + olc = "X" + if chain_type_str is None or "non-polymer" not in chain_type_str.lower(): + try: + olc_aa = info.one_letter_code(resname) + if olc_aa is not None: + olc = olc_aa + except Exception: + pass + if olc == "X" and resname in _standard_na_names(): + # Map standard nucleotides to their base letter + olc = resname[-1] if len(resname) <= 2 else resname[1] + # Determine chem_type from residue name + if resname in _standard_aa_names(): + chem_type = "Peptide Linking" + elif resname in _standard_na_names(): + chem_type = ( + "RNA Linking" if resname in {"A", "C", "G", "U"} else "DNA Linking" + ) + else: + chem_type = "Non-Polymer" + if unresolved_atoms is not None: + unresolved = list(unresolved_atoms.get(resnum, [])) + else: + unresolved = ( + unresolved_atoms_from_template( + resname, atoms.atom_name[start:stop].tolist() + ) + or [] + ) + residues[resnum] = Residue( + chain=asym_id, + index=idx, + number=resnum, + auth_number=auth_resnum, + insertion_code=insertion_code, + one_letter_code=olc, + name=resname, + chem_type=chem_type, + selected_altcode=selected_altcode, + unresolved_atom_names=unresolved, + ) + + # Get entity_id from _struct_asym + if entity_id is None and "struct_asym" in block: + sa = block["struct_asym"] + sa_ids = sa["id"].as_array() + sa_entities = sa["entity_id"].as_array() + for i, sa_id in enumerate(sa_ids): + if sa_id == asym_id: + entity_id = str(sa_entities[i]) + break + if entity_id is None: + entity_id = "" + + # Get auth chain ID + if auth_id is None and hasattr(atoms, "auth_asym_id"): + auth_id = str(atoms.auth_asym_id[0]) + elif auth_id is None and "atom_site" in block: + atom_site = block["atom_site"] + if "auth_asym_id" in atom_site: + asym_arr = atom_site["label_asym_id"].as_array() + auth_arr = atom_site["auth_asym_id"].as_array() + for i, a in enumerate(asym_arr): + if a == asym_id: + auth_id = str(auth_arr[i]) + break + if auth_id is None: + auth_id = "" + + # Get chain type from _entity_poly.type or _entity.type + if chain_type_str is None: + chain_type_str = _get_chain_type_from_cif(block, entity_id) + + return cls( + asym_id=asym_id, + auth_id=auth_id, + entity_id=entity_id, + chain_type_str=chain_type_str, + residues=residues, + length=seqres_length, + # -1 sentinel (collation flags <0) when SEQRES is missing or + # shorter than the resolved residues โ€” surface it + num_unresolved_residues=max(-1, seqres_length - len(residues)), + modified_residues=list(modified_residues or []), + ) + + @cached_property + def residue_index_to_number(self) -> dict[int, int]: + """[EXCLUDE] Dictionary of residue index to residue number""" + return {self.residues[r].index: r for r in self.residues} + + def format(self, instance: int) -> dict[str, Any]: + """ + Format chain as a dictionary + """ + data: dict[str, Any] = { + "asym_id": f"{instance}.{self.asym_id}", + "auth_id": self.auth_id, + "entity_id": self.entity_id, + "length": self.length, + "num_unresolved_residues": self.num_unresolved_residues, + } + # data.update(self.mappings) + if self.validation is not None: + data.update(self.validation.format()) + return data + + def set_validation( + self, doc: PDBValidation, residue_thresholds: ResidueValidationThresholds + ) -> None: + for residue in self.residues: + self.residues[residue].validation = ResidueValidation.from_residue( + self.asym_id, + residue, + self.entity_id, + doc, + preferred_altcode=self.residues[residue].selected_altcode, + ) + validations = [] + for r in self.residues.values(): + if r.validation is not None: + validations.append(r.validation) + self.validation = ResidueListValidation.from_residues( + validations, residue_thresholds + ) diff --git a/src/plinder/data/annotations/save_utils.py b/src/plinder/data/annotations/save_utils.py new file mode 100644 index 000000000..8c550360d --- /dev/null +++ b/src/plinder/data/annotations/save_utils.py @@ -0,0 +1,1031 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import re +from dataclasses import dataclass +from pathlib import Path +from typing import Any, Literal, Protocol + +import biotite.structure as struc +import biotite.structure.io.mol as mol +import biotite.structure.io.pdbx as pdbx +import numpy as np +import pandas as pd +from numpy.typing import NDArray +from rdkit import Chem + +WaterSelection = Literal["none", "interacting", "all"] + + +def _output_asym_ids(chain_ids: list[str]) -> dict[str, str]: + """Return unique mmCIF asym IDs while preserving assembly chain IDs.""" + output: dict[str, str] = {} + used: set[str] = set() + for chain_id in chain_ids: + candidate = chain_id + supported = re.fullmatch(r"(?:[A-Za-z0-9]+|[0-9]+\.[A-Za-z0-9]+)", candidate) + if supported is None or candidate in used: + candidate = "C" + chain_id.encode("utf-8").hex() + suffix = 2 + base = candidate + while candidate in used: + candidate = f"{base}X{suffix}" + suffix += 1 + output[chain_id] = candidate + used.add(candidate) + return output + + +class AnnotationRow(Protocol): + """Minimal interface shared by dicts and pandas Series.""" + + def get(self, key: str, default: Any = None) -> Any: ... + + +@dataclass(frozen=True) +class SystemReconstructionOptions: + """Configure which atoms are present in reconstructed mmCIF views.""" + + system_waters: WaterSelection = "interacting" + receptor_waters: WaterSelection = "interacting" + system_include_ligands: bool = True + system_include_other_protein_chains: bool = False + system_include_other_ligand_chains: bool = False + receptor_include_other_protein_chains: bool = False + validate_biounit_chain_ids: bool = True + + +@dataclass(frozen=True) +class SystemReconstructionOutputs: + """Explicit output paths; ``None`` means that file is not written.""" + + system_cif: Path | None = None + receptor_cif: Path | None = None + sequences_fasta: Path | None = None + + +@dataclass(frozen=True) +class ReconstructedSystem: + """In-memory views rebuilt from a source PDB mmCIF.""" + + biounit: struc.AtomArray + system: struc.AtomArray + receptor: struc.AtomArray + + +@dataclass(frozen=True) +class _ChainSelections: + """Chain instances selected for reconstruction views.""" + + expected_biounit: set[str] + system: set[str] + receptor: set[str] + + +def save_ligands( + atoms: struc.AtomArray, + ligand_chain_ids: list[str] | dict[str, list[str]], + output_folder: str | Path, +) -> None: + """Save one canonical ASU SDF per retained ligand. + + RDKit supplies chemically normalized bond/aromaticity information when it + can sanitize the ligand. If it cannot, Biotite serializes the source bond + graph directly so the canonical coordinate archive remains complete. + + Parameters + ---------- + atoms : AtomArray + Full system atoms with bonds. + ligand_chain_ids : list[str] or dict[str, list[str]] + Either a list of chain IDs (one SDF per chain), or a mapping of + output name -> member chain IDs. The mapping form writes a single + SDF spanning all member chains, so covalently-linked ligand chains + (a macrocycle deposited as several chains) are saved as one molecule. + output_folder : str or Path + Directory to write SDF files. + """ + import logging + + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + log = logging.getLogger(__name__) + output_folder = Path(output_folder) + output_folder.mkdir(parents=True, exist_ok=True) + + # Normalize to {output_name: [member_chain_ids]}. + groups = ( + ligand_chain_ids + if isinstance(ligand_chain_ids, dict) + else {chain_id: [chain_id] for chain_id in ligand_chain_ids} + ) + + for chain_id, member_chain_ids in groups.items(): + lig_mask = np.isin(atoms.chain_id, member_chain_ids) + if not np.any(lig_mask): + raise ValueError(f"No atoms found for ligand chain(s) {member_chain_ids!r}") + lig_atoms = atoms[lig_mask] + output_file = output_folder / f"{chain_id}.sdf" + try: + rdkit_mol = atoms_to_rdkit_mol(lig_atoms) + except Exception as exc: + log.warning( + "save_ligands: RDKit conversion failed for chain %s; " + "writing the unsanitized Biotite structure: %s", + chain_id, + exc, + ) + sdf_file = mol.SDFile() + mol.set_structure(sdf_file, lig_atoms, record_name=chain_id) + sdf_file.write(output_file) + else: + rdkit_mol.SetProp("_Name", chain_id) + with Chem.SDWriter(str(output_file)) as writer: + writer.write(rdkit_mol) + + +def save_cif_file( + atoms: struc.AtomArray, + name: str, + output_cif_file: str | Path, + *, + source_block: pdbx.CIFBlock | None = None, + source_asym_ids: dict[str, str] | None = None, + protein_sequences: dict[str, str] | None = None, +) -> None: + """Save a self-contained structure as PDBx/mmCIF. + + Parameters + ---------- + atoms : AtomArray + Atoms to save. + name : str + Data block name. + output_cif_file : str or Path + Output path. + source_block : CIFBlock, optional + Source metadata. Relevant entity, polymer, and chemical-component + rows are retained for the atoms in the output view. + source_asym_ids : dict, optional + Map output chain IDs to label asym IDs in ``source_block``. Assembly + instance IDs default to their suffix after the first ``.``. + protein_sequences : dict, optional + Canonical protein sequences keyed by output chain ID. These are used + when the source has no polymer metadata. + """ + if atoms.array_length() == 0: + raise ValueError("cannot write an empty mmCIF structure") + atoms = atoms.copy() + input_chain_ids = list(dict.fromkeys(atoms.chain_id.astype(str))) + chain_id_map = _output_asym_ids(input_chain_ids) + source_asym_ids = source_asym_ids or {} + output_to_source_asym = { + chain_id_map[chain_id]: source_asym_ids.get( + chain_id, chain_id.split(".", maxsplit=1)[-1] + ) + for chain_id in input_chain_ids + } + protein_sequences = { + chain_id_map.get(chain_id, chain_id): sequence + for chain_id, sequence in (protein_sequences or {}).items() + } + atoms.chain_id = np.asarray( + [chain_id_map[str(chain_id)] for chain_id in atoms.chain_id] + ) + chain_ids = list(dict.fromkeys(atoms.chain_id.astype(str))) + + source_asym_to_entity: dict[str, str] = {} + if source_block is not None and "struct_asym" in source_block: + struct_asym = source_block["struct_asym"] + if {"id", "entity_id"}.issubset(struct_asym): + source_asym_to_entity = dict( + zip( + struct_asym["id"].as_array(str), + struct_asym["entity_id"].as_array(str), + ) + ) + + chain_to_entity: dict[str, str] = {} + used_entity_ids: set[str] = set() + for chain_id in chain_ids: + source_asym_id = output_to_source_asym[chain_id] + entity_id = source_asym_to_entity.get(source_asym_id) + if entity_id is not None: + chain_to_entity[chain_id] = entity_id + used_entity_ids.add(entity_id) + next_entity_id = 1 + for chain_id in chain_ids: + if chain_id in chain_to_entity: + continue + while str(next_entity_id) in used_entity_ids: + next_entity_id += 1 + entity_id = str(next_entity_id) + chain_to_entity[chain_id] = entity_id + used_entity_ids.add(entity_id) + next_entity_id += 1 + atoms.set_annotation( + "label_entity_id", + np.asarray([chain_to_entity[str(chain_id)] for chain_id in atoms.chain_id]), + ) + + source_polymer_metadata_ids: set[str] = set() + if ( + source_block is not None + and "entity_poly" in source_block + and "entity_poly_seq" in source_block + and "entity_id" in source_block["entity_poly"] + and "entity_id" in source_block["entity_poly_seq"] + ): + source_polymer_metadata_ids = set( + source_block["entity_poly"]["entity_id"].as_array(str) + ).intersection(source_block["entity_poly_seq"]["entity_id"].as_array(str)) + for chain_id, sequence in protein_sequences.items(): + if chain_id not in chain_to_entity: + raise ValueError(f"protein sequence refers to absent chain {chain_id!r}") + if chain_to_entity[chain_id] in source_polymer_metadata_ids: + continue + chain_mask = atoms.chain_id == chain_id + chain = atoms[chain_mask] + residue_starts = struc.get_residue_starts(chain, add_exclusive_stop=True) + residue_count = len(residue_starts) - 1 + if residue_count > len(sequence): + raise ValueError( + f"chain {chain_id!r} has {residue_count} resolved residues but " + f"its supplied sequence has length {len(sequence)}" + ) + new_residue_ids = np.empty(chain.array_length(), dtype=int) + for index, (start, stop) in enumerate( + zip(residue_starts[:-1], residue_starts[1:]), start=1 + ): + new_residue_ids[start:stop] = index + atoms.res_id[chain_mask] = new_residue_ids + atoms.ins_code[chain_mask] = "" + + annotation_categories = set(atoms.get_annotation_categories()) + if "atom_id" not in annotation_categories: + atoms.set_annotation("atom_id", np.arange(1, atoms.array_length() + 1)) + if "occupancy" not in annotation_categories: + atoms.set_annotation("occupancy", np.ones(atoms.array_length())) + if "b_factor" not in annotation_categories: + atoms.set_annotation("b_factor", np.zeros(atoms.array_length())) + if "charge" not in annotation_categories: + atoms.set_annotation("charge", np.zeros(atoms.array_length(), dtype=int)) + + cif_file = pdbx.CIFFile() + pdbx.set_structure(cif_file, atoms, data_block=name) + block = cif_file[name] + atom_site = block["atom_site"] + # Keep biological-assembly copies distinct for readers that default to + # author fields (including Biotite itself). + atom_site["auth_asym_id"] = atom_site["label_asym_id"].as_array(str) + if "cell" in block: + block["cell"]["entry_id"] = [name] + block["entry"] = pdbx.CIFCategory({"id": [name]}) + block["struct_asym"] = pdbx.CIFCategory( + { + "id": chain_ids, + "entity_id": [chain_to_entity[chain_id] for chain_id in chain_ids], + } + ) + + source_entity_types: dict[str, str] = {} + if source_block is not None and "entity" in source_block: + source_entity = source_block["entity"] + if {"id", "type"}.issubset(source_entity): + source_entity_types = dict( + zip( + source_entity["id"].as_array(str), + source_entity["type"].as_array(str), + ) + ) + entity_types: dict[str, str] = {} + for chain_id in chain_ids: + entity_id = chain_to_entity[chain_id] + chain = atoms[atoms.chain_id == chain_id] + entity_types.setdefault( + entity_id, + source_entity_types.get( + entity_id, + "polymer" + if chain_id in protein_sequences + or np.any(struc.filter_amino_acids(chain)) + or np.any(struc.filter_nucleotides(chain)) + else "water" + if np.all(struc.filter_solvent(chain)) + else "non-polymer", + ), + ) + entity_ids = list(dict.fromkeys(chain_to_entity.values())) + block["entity"] = pdbx.CIFCategory( + { + "id": entity_ids, + "type": [entity_types[entity_id] for entity_id in entity_ids], + } + ) + + def copy_source_rows( + category_name: str, + key_name: str, + selected_values: set[str], + ) -> pdbx.CIFCategory | None: + if source_block is None or category_name not in source_block: + return None + source_category = source_block[category_name] + if key_name not in source_category: + return None + row_mask = np.isin( + source_category[key_name].as_array(str), list(selected_values) + ) + if not np.any(row_mask): + return None + columns: dict[str, pdbx.CIFColumn] = {} + for column_name, column in source_category.items(): + mask = column.mask.array[row_mask] if column.mask is not None else None + columns[column_name] = pdbx.CIFColumn( + column.data.array[row_mask], mask=mask + ) + return pdbx.CIFCategory(columns) + + polymer_entity_ids = { + entity_id + for entity_id, entity_type in entity_types.items() + if entity_type == "polymer" + } + nonpoly_entity_ids = set(entity_ids).difference(polymer_entity_ids) + if nonpoly_entity_ids: + label_seq_id = atom_site["label_seq_id"] + nonpoly_atom_mask = np.isin( + atom_site["label_entity_id"].as_array(str), + list(nonpoly_entity_ids), + ) + label_seq_mask = ( + label_seq_id.mask.array.copy() + if label_seq_id.mask is not None + else np.full(atom_site.row_count, pdbx.MaskValue.PRESENT) + ) + label_seq_mask[nonpoly_atom_mask] = pdbx.MaskValue.INAPPLICABLE + atom_site["label_seq_id"] = pdbx.CIFColumn( + label_seq_id.data.array, mask=label_seq_mask + ) + if "struct_conn" in block: + struct_conn = block["struct_conn"] + nonpoly_chain_ids = { + chain_id + for chain_id in chain_ids + if chain_to_entity[chain_id] in nonpoly_entity_ids + } + for partner in (1, 2): + asym_column = f"ptnr{partner}_label_asym_id" + seq_column = f"ptnr{partner}_label_seq_id" + if asym_column not in struct_conn or seq_column not in struct_conn: + continue + seq_id = struct_conn[seq_column] + seq_mask = ( + seq_id.mask.array.copy() + if seq_id.mask is not None + else np.full(struct_conn.row_count, pdbx.MaskValue.PRESENT) + ) + seq_mask[ + np.isin( + struct_conn[asym_column].as_array(str), + list(nonpoly_chain_ids), + ) + ] = pdbx.MaskValue.INAPPLICABLE + struct_conn[seq_column] = pdbx.CIFColumn( + seq_id.data.array, mask=seq_mask + ) + entity_poly = copy_source_rows("entity_poly", "entity_id", polymer_entity_ids) + entity_poly_seq = copy_source_rows( + "entity_poly_seq", "entity_id", polymer_entity_ids + ) + if entity_poly is not None and entity_poly_seq is not None: + if "pdbx_strand_id" in entity_poly: + entity_poly["pdbx_strand_id"] = [ + ",".join( + chain_id + for chain_id in chain_ids + if chain_to_entity[chain_id] == entity_id + ) + for entity_id in entity_poly["entity_id"].as_array(str) + ] + block["entity_poly"] = entity_poly + block["entity_poly_seq"] = entity_poly_seq + elif polymer_entity_ids: + from plinder.core.utils.constants import ONE_TO_THREE + + poly_rows: list[tuple[str, str, str]] = [] + sequence_rows: list[tuple[str, str, int, str]] = [] + for entity_id in sorted(polymer_entity_ids): + entity_chains = [ + chain_id + for chain_id in chain_ids + if chain_to_entity[chain_id] == entity_id + ] + chain_id = entity_chains[0] + chain = atoms[atoms.chain_id == chain_id] + protein_sequence = protein_sequences.get(chain_id) + residue_starts = struc.get_residue_starts(chain, add_exclusive_stop=False) + residue_names = chain.res_name[residue_starts].astype(str).tolist() + if protein_sequence is None: + if not np.any(struc.filter_amino_acids(chain)): + raise ValueError( + "source mmCIF metadata is required to write a " + f"non-protein polymer chain {chain_id!r}" + ) + from plinder.core.utils.constants import THREE_TO_ONE + + protein_sequence = "".join( + THREE_TO_ONE.get(residue_name, "X") + for residue_name in residue_names + ) + monomers = [ONE_TO_THREE.get(symbol, "UNK") for symbol in protein_sequence] + for residue_id, residue_name in zip( + chain.res_id[residue_starts], residue_names + ): + if 1 <= residue_id <= len(monomers): + monomers[int(residue_id) - 1] = residue_name + poly_rows.append((entity_id, protein_sequence, ",".join(entity_chains))) + sequence_rows.extend( + (entity_id, monomer, index, "n") + for index, monomer in enumerate(monomers, start=1) + ) + block["entity_poly"] = pdbx.CIFCategory( + { + "entity_id": [row[0] for row in poly_rows], + "type": ["polypeptide(L)"] * len(poly_rows), + "nstd_linkage": ["no"] * len(poly_rows), + "nstd_monomer": ["yes" if "X" in row[1] else "no" for row in poly_rows], + "pdbx_seq_one_letter_code": [row[1] for row in poly_rows], + "pdbx_seq_one_letter_code_can": [row[1] for row in poly_rows], + "pdbx_strand_id": [row[2] for row in poly_rows], + } + ) + block["entity_poly_seq"] = pdbx.CIFCategory( + { + "entity_id": [row[0] for row in sequence_rows], + "mon_id": [row[1] for row in sequence_rows], + "num": [row[2] for row in sequence_rows], + "hetero": [row[3] for row in sequence_rows], + } + ) + + pdbx_entity_nonpoly = copy_source_rows( + "pdbx_entity_nonpoly", "entity_id", nonpoly_entity_ids + ) + if pdbx_entity_nonpoly is not None: + block["pdbx_entity_nonpoly"] = pdbx_entity_nonpoly + elif nonpoly_entity_ids: + nonpoly_rows: list[tuple[str, str]] = [] + for entity_id in sorted(nonpoly_entity_ids): + chain_id = next( + chain_id + for chain_id in chain_ids + if chain_to_entity[chain_id] == entity_id + ) + chain = atoms[atoms.chain_id == chain_id] + nonpoly_rows.append((entity_id, str(chain.res_name[0]))) + block["pdbx_entity_nonpoly"] = pdbx.CIFCategory( + { + "entity_id": [row[0] for row in nonpoly_rows], + "name": [row[1] for row in nonpoly_rows], + "comp_id": [row[1] for row in nonpoly_rows], + } + ) + + component_ids = set(atoms.res_name.astype(str)) + polymer_component_ids: set[str] = set() + if "entity_poly_seq" in block: + polymer_component_ids.update(block["entity_poly_seq"]["mon_id"].as_array(str)) + component_ids.update(polymer_component_ids) + source_component_types: dict[str, str] = {} + if source_block is not None and "chem_comp" in source_block: + source_chem_comp = source_block["chem_comp"] + if {"id", "type"}.issubset(source_chem_comp): + source_component_types = dict( + zip( + source_chem_comp["id"].as_array(str), + source_chem_comp["type"].as_array(str), + ) + ) + sorted_component_ids = sorted(component_ids) + block["chem_comp"] = pdbx.CIFCategory( + { + "id": sorted_component_ids, + "type": [ + source_component_types.get( + component_id, + "PEPTIDE LINKING" + if component_id == "GLY" + else "L-PEPTIDE LINKING" + if component_id in polymer_component_ids + else "NON-POLYMER", + ) + for component_id in sorted_component_ids + ], + } + ) + block["atom_type"] = pdbx.CIFCategory( + {"symbol": sorted(set(atoms.element.astype(str)))} + ) + if "chem_comp_bond" in block: + bond_order = block["chem_comp_bond"]["value_order"] + block["chem_comp_bond"]["value_order"] = pdbx.CIFColumn( + np.char.lower(bond_order.data.array.astype(str)), + mask=bond_order.mask, + ) + if "struct_conn" in block: + connection_types = sorted( + set(block["struct_conn"]["conn_type_id"].as_array(str)) + ) + block["struct_conn_type"] = pdbx.CIFCategory({"id": connection_types}) + cif_file.write(str(output_cif_file)) + + +def save_reconstructed_chain( + source_mmcif: Path | str, + *, + assembly_id: str, + chain_instance: str, + source_asym_id: str, + output_cif: Path | str, + structure_id: str, + superpose_to: struc.AtomArray | None = None, + overwrite: bool = False, +) -> Path: + """Write one biological-assembly chain as a self-contained mmCIF. + + If ``superpose_to`` is provided, the reconstructed chain is fitted to that + protein chain using sequence-matched C-alpha atoms before it is written. + """ + from plinder.data.annotations.cif_utils import ( + build_biounit, + get_label_asym_sequences, + read_mmcif_container, + read_mmcif_file, + ) + + if not assembly_id: + raise ValueError("assembly_id must not be empty") + if not chain_instance: + raise ValueError("chain_instance must not be empty") + if not source_asym_id: + raise ValueError("source_asym_id must not be empty") + output_cif = Path(output_cif) + if output_cif.exists() and not overwrite: + raise FileExistsError( + f"Refusing to overwrite reconstruction output: {output_cif}" + ) + + biounit = build_biounit(read_mmcif_file(source_mmcif), assembly_id) + chain_mask = biounit.chain_id.astype(str) == chain_instance + if not np.any(chain_mask): + available = sorted(set(biounit.chain_id.astype(str))) + raise ValueError( + f"Assembly {assembly_id!r} has no chain {chain_instance!r}; " + f"available chains are {available}" + ) + + source_block = read_mmcif_container(Path(source_mmcif)) + source_sequences = get_label_asym_sequences(source_block) + protein_sequences = {} + if source_asym_id in source_sequences: + protein_sequences[chain_instance] = source_sequences[source_asym_id] + chain_atoms = biounit[chain_mask] + if superpose_to is not None: + from plinder.core.structure.superimpose import superimpose_chain + + chain_atoms, _, _, _ = superimpose_chain(superpose_to, chain_atoms) + output_cif.parent.mkdir(parents=True, exist_ok=True) + save_cif_file( + chain_atoms, + structure_id, + output_cif, + source_block=source_block, + source_asym_ids={chain_instance: source_asym_id}, + protein_sequences=protein_sequences, + ) + return output_cif + + +def reconstruct_interface( + source_mmcif: Path | str, + annotation: AnnotationRow, +) -> struc.AtomArray: + """Rebuild one annotated protein-interface chain pair from a source mmCIF.""" + from plinder.data.annotations.cif_utils import build_biounit, read_mmcif_file + + assembly_id = str(annotation.get("system_biounit_id", "")) + chain_1 = str(annotation.get("interface_chain_1", "")) + chain_2 = str(annotation.get("interface_chain_2", "")) + if not assembly_id: + raise ValueError("interface annotation is missing system_biounit_id") + if not chain_1 or not chain_2: + raise ValueError("interface annotation is missing one or both chains") + if chain_1 == chain_2: + raise ValueError("an interface requires two distinct chain instances") + + biounit = build_biounit(read_mmcif_file(source_mmcif), assembly_id) + selected_chains = {chain_1, chain_2} + _require_chains(biounit, selected_chains, view_name="interface") + return biounit[np.isin(biounit.chain_id, list(selected_chains))] + + +def save_reconstructed_interface( + source_mmcif: Path | str, + annotation: AnnotationRow, + *, + output_cif: Path | str, + overwrite: bool = False, + reconstructed: struc.AtomArray | None = None, +) -> Path: + """Write one annotated biological-assembly interface as a valid mmCIF.""" + from plinder.data.annotations.cif_utils import ( + get_label_asym_sequences, + read_mmcif_container, + ) + + output_cif = Path(output_cif) + if output_cif.exists() and not overwrite: + raise FileExistsError( + f"Refusing to overwrite reconstruction output: {output_cif}" + ) + atoms = ( + reconstruct_interface(source_mmcif, annotation) + if reconstructed is None + else reconstructed + ) + chain_ids = [ + str(annotation.get("interface_chain_1", "")), + str(annotation.get("interface_chain_2", "")), + ] + source_asym_ids = { + chain_id: chain_id.split(".", maxsplit=1)[-1] for chain_id in chain_ids + } + source_block = read_mmcif_container(Path(source_mmcif)) + source_sequences = get_label_asym_sequences(source_block) + protein_sequences = { + chain_id: source_sequences[source_asym_id] + for chain_id, source_asym_id in source_asym_ids.items() + if source_asym_id in source_sequences + } + structure_id = str(annotation.get("system_id", "interface")) + output_cif.parent.mkdir(parents=True, exist_ok=True) + save_cif_file( + atoms, + structure_id, + output_cif, + source_block=source_block, + source_asym_ids=source_asym_ids, + protein_sequences=protein_sequences, + ) + return output_cif + + +def _string_list(value: Any) -> list[str]: + """Normalize Arrow/Pandas/list values from an annotation row.""" + if value is None: + return [] + if isinstance(value, str): + return [value] + if isinstance(value, np.ndarray): + value = value.tolist() + if isinstance(value, (list, tuple, set)): + return [str(item) for item in value] + try: + if bool(np.isnan(value)): + return [] + except (TypeError, ValueError): + pass + raise TypeError(f"Expected a list-like annotation value, got {type(value)!r}") + + +def _annotation_chains(annotation: AnnotationRow, column: str) -> list[str]: + return sorted(set(_string_list(annotation.get(column)))) + + +def _water_mask( + biounit: struc.AtomArray, + annotation: AnnotationRow, + selection: WaterSelection, +) -> NDArray[np.bool_]: + if selection == "none": + empty_mask: NDArray[np.bool_] = np.zeros(biounit.array_length(), dtype=np.bool_) + return empty_mask + if selection == "all": + solvent_mask: NDArray[np.bool_] = struc.filter_solvent(biounit) + return solvent_mask + if selection != "interacting": + raise ValueError(f"Unknown water selection: {selection!r}") + + mask: NDArray[np.bool_] = np.zeros(biounit.array_length(), dtype=np.bool_) + for encoded_residue in _string_list(annotation.get("system_water_residues")): + try: + chain_id, residue_number = encoded_residue.rsplit("_", maxsplit=1) + residue_id = int(residue_number) + except ValueError as exc: + raise ValueError( + "system_water_residues values must have the form " + f"'._', got {encoded_residue!r}" + ) from exc + mask |= (biounit.chain_id == chain_id) & (biounit.res_id == residue_id) + return mask + + +def _require_chains( + biounit: struc.AtomArray, + chain_ids: set[str], + *, + view_name: str, +) -> None: + available = set(str(chain_id) for chain_id in np.unique(biounit.chain_id)) + missing = chain_ids - available + if missing: + raise ValueError( + f"Cannot reconstruct {view_name}: assembly is missing chains " + f"{sorted(missing)}" + ) + + +def _biounit_chain_roles( + annotation: AnnotationRow, + biounit_chains: pd.DataFrame, +) -> dict[str, str]: + """Return chain-instance roles for the annotation's biological assembly.""" + required = { + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + } + missing = required.difference(biounit_chains.columns) + if missing: + raise ValueError(f"biounit-chain metadata is missing columns {sorted(missing)}") + pdb_id = str(annotation.get("entry_pdb_id", "")) + biounit_id = str(annotation.get("system_biounit_id", "")) + selected = biounit_chains[ + biounit_chains["entry_pdb_id"].astype(str).eq(pdb_id) + & biounit_chains["biounit_id"].astype(str).eq(biounit_id) + ].copy() + if selected.empty: + raise ValueError( + "No biological-assembly chain metadata for " + f"entry={pdb_id!r}, biounit={biounit_id!r}" + ) + if selected["chain_instance"].duplicated().any(): + duplicates = sorted( + selected.loc[ + selected["chain_instance"].duplicated(keep=False), + "chain_instance", + ] + .astype(str) + .unique() + ) + raise ValueError(f"Duplicate biological-assembly chains: {duplicates}") + roles = dict( + zip( + selected["chain_instance"].astype(str), + selected["chain_role"].astype(str), + ) + ) + invalid_roles = sorted(set(roles.values()) - {"receptor", "ligand", "water"}) + if invalid_roles: + raise ValueError(f"Unknown biological-assembly chain roles: {invalid_roles}") + mismatched_asym_ids = selected[ + selected["chain_instance"] + .astype(str) + .str.split(".", n=1) + .str[-1] + .ne(selected["chain_asym_id"].astype(str)) + ] + if not mismatched_asym_ids.empty: + raise ValueError( + "biounit-chain metadata has inconsistent chain instance/asym IDs" + ) + return roles + + +def _select_chains( + annotation: AnnotationRow, + biounit_chains: pd.DataFrame, + options: SystemReconstructionOptions, +) -> _ChainSelections: + protein_chains = set( + _annotation_chains(annotation, "system_protein_chains_asym_id") + ) + ligand_chains = set( + _annotation_chains(annotation, "system_ligand_chains_asym_id") + or _annotation_chains(annotation, "system_ligand_chains") + ) + if not protein_chains: + raise ValueError("annotation contains no system protein chains") + + roles = _biounit_chain_roles(annotation, biounit_chains) + include_other = ( + options.system_include_other_protein_chains + or options.system_include_other_ligand_chains + or options.receptor_include_other_protein_chains + ) + if include_other and not roles: + raise ValueError( + "biounit-chain metadata is required when including other chains" + ) + system_members = protein_chains | ligand_chains + other_receptor_chains = { + chain + for chain, role in roles.items() + if role == "receptor" and chain not in system_members + } + other_ligand_chains = { + chain + for chain, role in roles.items() + if role == "ligand" and chain not in system_members + } + + system_chains = set(protein_chains) + if options.system_include_ligands: + system_chains.update(ligand_chains) + if options.system_include_other_protein_chains: + system_chains.update(other_receptor_chains) + if options.system_include_other_ligand_chains: + system_chains.update(other_ligand_chains) + + receptor_chains = set(protein_chains) + if options.receptor_include_other_protein_chains: + receptor_chains.update(other_receptor_chains) + return _ChainSelections( + expected_biounit=set(roles), + system=system_chains, + receptor=receptor_chains, + ) + + +def reconstruct_system( + source_mmcif: Path | str, + annotation: AnnotationRow, + *, + biounit_chains: pd.DataFrame, + options: SystemReconstructionOptions = SystemReconstructionOptions(), +) -> ReconstructedSystem: + """Rebuild system and receptor views from a PDB mmCIF and parquet row. + + The annotation row must be one ligand-level row from the system to + reconstruct. System-level columns are repeated for every ligand row, so + no grouping or coordinate data from the parquet is required. + + Parameters + ---------- + source_mmcif : Path or str + Original PDB mmCIF used for annotation (plain or gzip-compressed). + annotation : mapping-like + A dictionary or pandas Series containing the system selection columns. + biounit_chains : pandas.DataFrame + Biological-assembly membership rows for this entry. + options : SystemReconstructionOptions + Atom-content choices for the two returned views. + """ + from plinder.data.annotations.cif_utils import ( + build_biounit, + read_mmcif_file, + ) + + assembly_id = str(annotation.get("system_biounit_id", "")) + if not assembly_id: + raise ValueError("annotation is missing system_biounit_id") + biounit = build_biounit(read_mmcif_file(source_mmcif), assembly_id) + + selections = _select_chains(annotation, biounit_chains, options) + actual_biounit_chains = set( + str(chain_id) for chain_id in np.unique(biounit.chain_id) + ) + if ( + options.validate_biounit_chain_ids + and selections.expected_biounit + and selections.expected_biounit != actual_biounit_chains + ): + raise ValueError( + "Source mmCIF assembly chains differ from the annotation: " + f"expected={sorted(selections.expected_biounit)}, " + f"actual={sorted(actual_biounit_chains)}" + ) + + _require_chains(biounit, selections.system, view_name="system") + _require_chains(biounit, selections.receptor, view_name="receptor") + system_mask = np.isin(biounit.chain_id, list(selections.system)) + system_mask |= _water_mask(biounit, annotation, options.system_waters) + receptor_mask = np.isin(biounit.chain_id, list(selections.receptor)) + receptor_mask |= _water_mask(biounit, annotation, options.receptor_waters) + return ReconstructedSystem( + biounit=biounit, + system=biounit[system_mask], + receptor=biounit[receptor_mask], + ) + + +def save_reconstructed_system( + source_mmcif: Path | str, + annotation: AnnotationRow, + *, + outputs: SystemReconstructionOutputs, + biounit_chains: pd.DataFrame, + options: SystemReconstructionOptions = SystemReconstructionOptions(), + overwrite: bool = False, + reconstructed: ReconstructedSystem | None = None, +) -> dict[str, Path]: + """Reconstruct a system and write exactly the requested mmCIF/FASTA files. + + No PDB files or assembly-rotated ligand SDFs are produced. Output parents + are created automatically. Existing files are rejected unless + ``overwrite=True``. A previously reconstructed in-memory view may be + supplied to avoid parsing and expanding the source assembly again. + """ + requested: dict[str, Path] = { + name: Path(path) + for name, path in { + "system_cif": outputs.system_cif, + "receptor_cif": outputs.receptor_cif, + "sequences_fasta": outputs.sequences_fasta, + }.items() + if path is not None + } + if not requested: + raise ValueError("At least one reconstruction output path is required") + if len(set(requested.values())) != len(requested): + raise ValueError("Reconstruction output paths must be unique") + existing = [path for path in requested.values() if path.exists()] + if existing and not overwrite: + raise FileExistsError( + "Refusing to overwrite reconstruction outputs: " + + ", ".join(str(path) for path in existing) + ) + + if reconstructed is None: + reconstructed = reconstruct_system( + source_mmcif, + annotation, + biounit_chains=biounit_chains, + options=options, + ) + system_id = str(annotation.get("system_id", "plinder_system")) + for path in requested.values(): + path.parent.mkdir(parents=True, exist_ok=True) + from plinder.data.annotations.cif_utils import ( + get_label_asym_sequences, + read_mmcif_container, + ) + + source_block = read_mmcif_container(Path(source_mmcif)) + source_sequences = get_label_asym_sequences(source_block) + + def output_protein_sequences(atoms: struc.AtomArray) -> dict[str, str]: + return { + str(chain_id): source_sequences[source_asym_id] + for chain_id in np.unique(atoms.chain_id) + for source_asym_id in [str(chain_id).split(".", maxsplit=1)[-1]] + if source_asym_id in source_sequences + } + + if "system_cif" in requested: + save_cif_file( + reconstructed.system, + system_id, + requested["system_cif"], + source_block=source_block, + protein_sequences=output_protein_sequences(reconstructed.system), + ) + if "receptor_cif" in requested: + save_cif_file( + reconstructed.receptor, + system_id, + requested["receptor_cif"], + source_block=source_block, + protein_sequences=output_protein_sequences(reconstructed.receptor), + ) + if "sequences_fasta" in requested: + asym_to_sequence = source_sequences + receptor_chain_ids = _select_chains( + annotation, + biounit_chains, + options, + ).receptor + output_chain_ids = _output_asym_ids( + list(dict.fromkeys(reconstructed.receptor.chain_id.astype(str))) + ) + missing_sequences = sorted( + chain_id + for chain_id in receptor_chain_ids + if chain_id.split(".", maxsplit=1)[-1] not in asym_to_sequence + ) + if missing_sequences: + raise ValueError( + "Source mmCIF has no entity_poly sequence for reconstructed " + f"receptor chains {missing_sequences}" + ) + with requested["sequences_fasta"].open("w") as fasta: + for chain_id in sorted(receptor_chain_ids): + asym_id = chain_id.split(".", maxsplit=1)[-1] + fasta.write( + f">{output_chain_ids[chain_id]}\n{asym_to_sequence[asym_id]}\n" + ) + return requested diff --git a/src/plinder/data/utils/annotations/static_files/artifacts_badlist.csv b/src/plinder/data/annotations/static_files/artifacts_badlist.csv similarity index 80% rename from src/plinder/data/utils/annotations/static_files/artifacts_badlist.csv rename to src/plinder/data/annotations/static_files/artifacts_badlist.csv index 18b070a24..76f469b78 100644 --- a/src/plinder/data/utils/annotations/static_files/artifacts_badlist.csv +++ b/src/plinder/data/annotations/static_files/artifacts_badlist.csv @@ -27,12 +27,12 @@ 3PG 3SY 3V3 -543 -6JZ +# 543 # OBS, no REL successor +# 6JZ # OBS, no REL successor 6PE 7E8 7E9 -7I7 +# 7I7 # OBS, no REL successor 7N5 7PE 7PG @@ -51,9 +51,9 @@ B3H B3P B4T B4X -BAM +# BAM # OBS -> BEN (already listed) BCN -BDN +# BDN # OBS -> BEN (already listed) BE7 BEN BET @@ -98,8 +98,8 @@ DIO DKA DMF DMI -DMR -DOX +# DMR # OBS -> MLT (already listed) +# DOX # OBS -> DIO (already listed) DPG DR6 DRE @@ -107,7 +107,7 @@ DTD DTT DTU DTV -E4N +# E4N # OBS -> NET (already listed) EAP EEE EPE @@ -184,13 +184,13 @@ OCT OES OGA OP2 -OTE +# OTE # OBS -> C8E (already listed) P03 P15 P1O P22 P25 -P2K +# P2K # OBS -> P6G (already listed) P33 P3G P4C diff --git a/src/plinder/data/utils/annotations/static_files/ligand_list.tsv b/src/plinder/data/annotations/static_files/ligand_list.tsv similarity index 100% rename from src/plinder/data/utils/annotations/static_files/ligand_list.tsv rename to src/plinder/data/annotations/static_files/ligand_list.tsv diff --git a/src/plinder/data/annotations/static_files/prodigy_classifier.npz b/src/plinder/data/annotations/static_files/prodigy_classifier.npz new file mode 100644 index 000000000..996bc5af5 Binary files /dev/null and b/src/plinder/data/annotations/static_files/prodigy_classifier.npz differ diff --git a/src/plinder/data/utils/annotations/utils.py b/src/plinder/data/annotations/utils.py similarity index 65% rename from src/plinder/data/utils/annotations/utils.py rename to src/plinder/data/annotations/utils.py index 6a6e2c252..22af4d086 100644 --- a/src/plinder/data/utils/annotations/utils.py +++ b/src/plinder/data/annotations/utils.py @@ -8,6 +8,39 @@ from pydantic import BaseModel +EXCLUDE_DESCRIPTION_PREFIX = "[EXCLUDE]" +CUSTOM_EXPORT_DESCRIPTION_PREFIX = "[CUSTOM_EXPORT]" + + +def _description_text(description: str | None) -> str: + if not description: + return "" + return str(description).lstrip().replace("\n", " ").strip() + + +def description_excluded_from_column_docs(description: str | None) -> bool: + """Return whether a field is intentionally absent from column docs.""" + return _description_text(description).startswith(EXCLUDE_DESCRIPTION_PREFIX) + + +def description_excluded_from_flat_export(description: str | None) -> bool: + """Return whether automatic flat export must skip a field.""" + return _description_text(description).startswith( + ( + EXCLUDE_DESCRIPTION_PREFIX, + CUSTOM_EXPORT_DESCRIPTION_PREFIX, + ) + ) + + +def column_description_text(description: str | None) -> str: + """Return public prose with any export marker removed.""" + text = _description_text(description) + for prefix in (EXCLUDE_DESCRIPTION_PREFIX, CUSTOM_EXPORT_DESCRIPTION_PREFIX): + if text.startswith(prefix): + return text.removeprefix(prefix).lstrip() + return text + class DocBaseModel(BaseModel): @classmethod @@ -31,6 +64,7 @@ def get_descriptions_and_types(cls) -> dict[str, tuple[str | None, str | None]]: if hasattr(prop, "func"): dtype = prop.func.__annotations__.get("return", None) descriptions[name] = (prop.__doc__, dtype) + return descriptions @classmethod @@ -39,14 +73,14 @@ def document_properties( ) -> Generator[tuple[str, str | None, str], Any, Any]: for field, field_info in cls.get_descriptions_and_types().items(): description, dtype = field_info + if description_excluded_from_column_docs(description): + continue if field.startswith(prefix): name = field else: name = f"{prefix}_{field}" if description: - descr = description.lstrip().replace("\n", " ") - if descr.startswith("__"): - continue + descr = column_description_text(description) else: descr = "[DESCRIPTION MISSING]" if "pass_criteria" in name and "validation" not in name: diff --git a/src/plinder/data/clusters.py b/src/plinder/data/clusters.py index c17d06772..9bfadb7d5 100644 --- a/src/plinder/data/clusters.py +++ b/src/plinder/data/clusters.py @@ -1,426 +1,3856 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import gc +import hashlib +import heapq +import json +import os +import sys +from concurrent.futures import ProcessPoolExecutor, ThreadPoolExecutor +from dataclasses import dataclass +from multiprocessing import get_context from pathlib import Path +from shutil import copyfile, copytree, rmtree +from textwrap import dedent from time import time -from typing import Callable, TypeVar +from typing import Any, Callable, Iterable, Literal, Mapping, Sequence, TypeVar, cast + +if sys.platform == "darwin": + # For macOS only: allow multiple OpenMP runtimes to coexist + # (needed on macOS with conda) + os.environ.setdefault("KMP_DUPLICATE_LIB_OK", "TRUE") import networkit as nk import numpy as np import pandas as pd +import pyarrow.parquet as pq +from numpy.typing import NDArray -from plinder.core import scores +from plinder.core.scores.metrics import ( + GATED_LIGAND_DIAGNOSTIC_METRICS, + is_chemical_cluster_metric, +) from plinder.core.utils.log import setup_logger -from plinder.core.utils.schemas import CLUSTER_SCHEMA LOG = setup_logger(__name__) T = TypeVar("T") +ClusterEntity = Literal["ligand", "interface"] +COMPONENT_EDGE_COLUMNS = ["query_node", "target_node"] +COMPONENT_REDUCTION_VERSION = 1 +COMPONENT_REDUCTION_DIRECTIONS = (False,) +SYMMETRIC_EDGE_BUCKET_COUNT = 64 +SYMMETRIC_EDGE_COLUMNS = ["query_node", "target_node", "similarity"] +INTERFACE_CLUSTER_METRICS = frozenset({"interface_qcov", "interface_side_qcov"}) +INTERFACE_REPRESENTATIVES = Path("index/interface_representatives.parquet") +INTERFACE_HALF_REPRESENTATIVES = Path("index/interface_half_representatives.parquet") +INTERFACE_MEMBERSHIP = Path("index/interface_membership.parquet") -def make_nk_components( - graph: nk.graph.Graph, - is_directed: bool, -) -> tuple[list[tuple[int, str]], int]: - """ - Get connected component clusters - - Parameters - ---------- - graph : nk.graph.Graph - Input graph - is_directed : bool - is directed graph - - Returns - ------- - tuple[list[tuple[int, str]], int] - """ - if is_directed: - cc = nk.components.StronglyConnectedComponents(graph) + +def _set_slurm_memory_limit(connection: Any, share: int) -> None: + memory_mb = int(os.environ.get("SLURM_MEM_PER_NODE", "0")) + if memory_mb > 0: + connection.execute("SET memory_limit = ?", [f"{memory_mb * share // 5}MB"]) + + +def _cluster_root(data_dir: Path, entity_type: ClusterEntity) -> Path: + if entity_type == "ligand": + return data_dir / "ligand_clusters" + if entity_type == "interface": + return data_dir / "interface_clusters" + raise ValueError(f"unsupported cluster entity type: {entity_type}") + + +def _sampling_root(data_dir: Path, entity_type: ClusterEntity) -> Path: + if entity_type == "ligand": + return data_dir / "ligand_sampling" + if entity_type == "interface": + return data_dir / "interface_sampling" + raise ValueError(f"unsupported cluster entity type: {entity_type}") + + +def _cluster_node_column(entity_type: ClusterEntity) -> str: + return "ligand_id" if entity_type == "ligand" else "system_id" + + +def _symmetric_edge_plan_path(data_dir: Path, entity_type: ClusterEntity) -> Path: + return _cluster_root(data_dir, entity_type) / "symmetric_edges" / "plan.json" + + +def _component_node_universe_paths( + data_dir: Path, entity_type: ClusterEntity +) -> tuple[Path, Path]: + root = _cluster_root(data_dir, entity_type) / "reductions" + return root / "node_universe.parquet", root / "node_universe.json" + + +def _component_node_universe_sources( + data_dir: Path, entity_type: ClusterEntity +) -> dict[str, dict[str, str | int]]: + """Return every source that defines one cached clustering universe.""" + if entity_type == "ligand": + paths = {"annotation": data_dir / "index/annotation_table.parquet"} else: - cc = nk.components.ConnectedComponents(graph) - cc.run() - components = cc.getComponents() - return ( - [ - (node, f"c{idx}") - for idx, component in enumerate(sorted(components, key=len, reverse=True)) - for node in component - ], - len(components), + paths = { + "annotation": data_dir / "index/interface_annotation_table.parquet", + "representatives": data_dir / INTERFACE_REPRESENTATIVES, + "half_representatives": data_dir / INTERFACE_HALF_REPRESENTATIVES, + "membership": data_dir / INTERFACE_MEMBERSHIP, + } + return {name: _component_source_signature(path) for name, path in paths.items()} + + +def _empty_component_edges() -> pd.DataFrame: + """Return an empty, consistently typed component-edge table.""" + return pd.DataFrame( + { + "query_node": pd.Series(dtype="int64"), + "target_node": pd.Series(dtype="int64"), + } ) -def make_nk_communities( - graph: nk.graph.Graph, directed: bool -) -> tuple[list[tuple[int, str]], int]: +def _reduce_undirected_component_edges(edges: pd.DataFrame) -> pd.DataFrame: + """Replace an undirected edge table with a connectivity-equivalent forest. + + The returned forest contains at most ``number_of_nodes - number_of_components`` + edges. Replacing any subset of an undirected graph with such a forest preserves + the connected components of the union with every other edge subset, which makes + this reduction safe to apply repeatedly to independently generated shards. """ - Get community clusters + if edges.empty: + return _empty_component_edges() + missing = sorted(set(COMPONENT_EDGE_COLUMNS).difference(edges.columns)) + if missing: + raise ValueError(f"component edges are missing columns {missing}") - Parameters - ---------- - graph : nk.graph.Graph + edge_array = edges[COMPONENT_EDGE_COLUMNS].to_numpy(dtype=np.int64, copy=False) + edge_array = edge_array[edge_array[:, 0] != edge_array[:, 1]] + if not len(edge_array): + return _empty_component_edges() + edge_array = np.column_stack( + ( + np.minimum(edge_array[:, 0], edge_array[:, 1]), + np.maximum(edge_array[:, 0], edge_array[:, 1]), + ) + ) + edge_array = np.unique(edge_array, axis=0) + nodes = np.unique(edge_array) + query_codes = np.searchsorted(nodes, edge_array[:, 0]).astype(np.uint, copy=False) + target_codes = np.searchsorted(nodes, edge_array[:, 1]).astype(np.uint, copy=False) + graph = nk.GraphFromCoo( + (query_codes, target_codes), + n=len(nodes), + directed=False, + ) + components = nk.components.ConnectedComponents(graph) + components.run() - Returns - ------- - tuple[list[tuple[int, str]], int] - """ - assert not directed - communities = nk.community.detectCommunities(graph, nk.community.PLM(graph)) - community_list = [ - communities.getMembers(i) for i in range(communities.numberOfSubsets()) - ] - return ( - [ - (node, f"c{idx}") - for idx, component in enumerate( - sorted(community_list, key=len, reverse=True) - ) - for node in component - ], - len(community_list), + query_parts: list[NDArray[np.int64]] = [] + target_parts: list[NDArray[np.int64]] = [] + for component in components.getComponents(): + members = np.sort(nodes[np.asarray(component, dtype=np.int64)]) + if len(members) < 2: + continue + query_parts.append(np.full(len(members) - 1, members[0], dtype=np.int64)) + target_parts.append(members[1:].astype(np.int64, copy=False)) + if not query_parts: + return _empty_component_edges() + return pd.DataFrame( + { + "query_node": np.concatenate(query_parts), + "target_node": np.concatenate(target_parts), + } ) -def make_nk_graph( - df: pd.DataFrame, - num_systems: int, - system_ids_cat: pd.CategoricalDtype, - directed: bool, - weighted: bool, - query_col: str = "query_system", - target_col: str = "target_system", - similarity_col: str = "similarity", -) -> tuple[nk.graph.Graph, pd.CategoricalDtype]: - """ - Make networkit graphs - - Parameters - ---------- - df : pd.DataFrame - Dataframe of edges - num_systems : int - Number of systems - system_ids_cat : pd.CategoricalDtype - system ids, must match exactly the entries in df - directed : bool - Whether to make directed graph - - Returns - ------- - graph +def _reduce_directed_component_edges(edges: pd.DataFrame) -> pd.DataFrame: + """Replace directed edges with an exact reachability-preserving subgraph. + + Each local strongly connected component is represented by a bidirectional + star, while unique arcs in its condensation DAG are retained. Reachability + is therefore unchanged, even after independently reduced shards are united. + Unlike an undirected forest, the condensation DAG can remain large because + an arbitrary directed graph has no generally linear-size reachability + representation. """ - df[[query_col, target_col]] = df[[query_col, target_col]].astype(system_ids_cat) - if weighted: - graph = nk.GraphFromCoo( + if edges.empty: + return _empty_component_edges() + missing = sorted(set(COMPONENT_EDGE_COLUMNS).difference(edges.columns)) + if missing: + raise ValueError(f"component edges are missing columns {missing}") + edge_array = edges[COMPONENT_EDGE_COLUMNS].to_numpy(dtype=np.int64, copy=False) + edge_array = edge_array[edge_array[:, 0] != edge_array[:, 1]] + if not len(edge_array): + return _empty_component_edges() + edge_array = np.unique(edge_array, axis=0) + nodes = np.unique(edge_array) + query_codes = np.searchsorted(nodes, edge_array[:, 0]).astype(np.uint, copy=False) + target_codes = np.searchsorted(nodes, edge_array[:, 1]).astype(np.uint, copy=False) + graph = nk.GraphFromCoo( + (query_codes, target_codes), + n=len(nodes), + directed=True, + ) + components = nk.components.StronglyConnectedComponents(graph) + components.run() + + component_by_node = np.empty(len(nodes), dtype=np.int64) + representatives: list[int] = [] + query_parts: list[NDArray[np.int64]] = [] + target_parts: list[NDArray[np.int64]] = [] + for component_index, component in enumerate(components.getComponents()): + component_codes = np.asarray(component, dtype=np.int64) + component_by_node[component_codes] = component_index + members = np.sort(nodes[component_codes]) + representative = int(members[0]) + representatives.append(representative) + if len(members) < 2: + continue + others = members[1:].astype(np.int64, copy=False) + roots = np.full(len(others), representative, dtype=np.int64) + query_parts.extend([roots, others]) + target_parts.extend([others, roots]) + + query_components = component_by_node[query_codes] + target_components = component_by_node[target_codes] + between_components = query_components != target_components + if between_components.any(): + representatives_array = np.asarray(representatives, dtype=np.int64) + condensation_edges = np.column_stack( ( - df[similarity_col].values / 100.0, - ( - df[query_col].cat.codes.to_numpy(dtype=np.uint, copy=False), - df[target_col].cat.codes.to_numpy(dtype=np.uint, copy=False), - ), - ), - weighted=True, - n=num_systems, - directed=directed, + representatives_array[query_components[between_components]], + representatives_array[target_components[between_components]], + ) + ) + condensation_edges = np.unique(condensation_edges, axis=0) + query_parts.append(condensation_edges[:, 0]) + target_parts.append(condensation_edges[:, 1]) + if not query_parts: + return _empty_component_edges() + return pd.DataFrame( + { + "query_node": np.concatenate(query_parts), + "target_node": np.concatenate(target_parts), + } + ) + + +class _ComponentEdgeAccumulator: + """Bound memory while repeatedly reducing independent edge batches.""" + + def __init__( + self, + fan_in: int, + reducer: Callable[[pd.DataFrame], pd.DataFrame], + ) -> None: + if fan_in < 2: + raise ValueError("component forest fan-in must be at least two") + self.fan_in = fan_in + self.reducer = reducer + self.levels: list[list[pd.DataFrame]] = [] + + def add(self, edges: pd.DataFrame) -> None: + forest = self.reducer(edges) + if not forest.empty: + self._push(forest, level=0) + + def _push(self, forest: pd.DataFrame, *, level: int) -> None: + while len(self.levels) <= level: + self.levels.append([]) + self.levels[level].append(forest) + if len(self.levels[level]) < self.fan_in: + return + merged = self.reducer(pd.concat(self.levels[level], ignore_index=True)) + self.levels[level] = [] + if not merged.empty: + self._push(merged, level=level + 1) + + def finish(self) -> pd.DataFrame: + forests = [forest for level in self.levels for forest in level] + if not forests: + return _empty_component_edges() + while len(forests) > 1: + reduced: list[pd.DataFrame] = [] + for start in range(0, len(forests), self.fan_in): + group = forests[start : start + self.fan_in] + if len(group) == 1: + reduced.append(group[0]) + else: + reduced.append(self.reducer(pd.concat(group, ignore_index=True))) + forests = reduced + return forests[0] + + +def _component_labels_from_edges( + *, edges: pd.DataFrame, nodes: Sequence[str], directed: bool +) -> pd.DataFrame: + """Assign deterministic size-ordered labels to a reduced edge table.""" + if not nodes: + return pd.DataFrame( + { + "ligand_id": pd.Series(dtype="object"), + "label": pd.Series(dtype="object"), + } ) + if edges.empty: + graph = nk.Graph(len(nodes), directed=directed) else: + edge_array = edges[COMPONENT_EDGE_COLUMNS].to_numpy(dtype=np.int64, copy=False) graph = nk.GraphFromCoo( ( - df[query_col].cat.codes.to_numpy(dtype=np.uint, copy=False), - df[target_col].cat.codes.to_numpy(dtype=np.uint, copy=False), + edge_array[:, 0].astype(np.uint, copy=False), + edge_array[:, 1].astype(np.uint, copy=False), ), - n=num_systems, + n=len(nodes), directed=directed, ) - return graph, system_ids_cat + if directed: + components = nk.components.StronglyConnectedComponents(graph) + else: + components = nk.components.ConnectedComponents(graph) + components.run() + ordered = sorted( + components.getComponents(), + key=lambda component: ( + -len(component), + min(nodes[node] for node in component), + ), + ) + labels = [""] * len(nodes) + for component_index, component in enumerate(ordered): + label = f"c{component_index}" + for node in component: + labels[node] = label + return pd.DataFrame({"ligand_id": list(nodes), "label": labels}) -def get_labels( - graph: nk.graph.Graph, - system_ids_and_singletons: set[str], - system_ids_cat: pd.CategoricalDtype, - clustering_fn: Callable[[nk.graph.Graph, bool], tuple[list[tuple[int, str]], int]], - directed: bool, -) -> list[dict[str, str]]: - """ - Get community clusters - - Parameters - ---------- - graph : nk.graph.Graph - Input graph - system_ids_and_singletons : set[str] - All system ids, both the ones in graph \ - and singletons not in graph - system_ids_cat : pd.CategoricalDtype - system ids categories - clustering_fn : Callable - clustering function, could be a - component or community detector - directed : bool - Is directed? - - Returns - ------- - list[dict[str, str]] +def make_exact_threshold_components( + *, + edge_batches: Iterable[pd.DataFrame], + all_nodes: Iterable[str], + thresholds: Sequence[int], + query_column: str = "query_node", + target_column: str = "target_node", + similarity_column: str = "similarity", + forest_fan_in: int = 8, + directed: bool = False, +) -> dict[int, pd.DataFrame]: + """Build exact weak or strong components at many thresholds in one edge scan. + + Each input edge is assigned to exactly one descending score band. Every + undirected batch is reduced to a spanning forest. Directed batches retain a + reachability-preserving SCC/condensation representation. These reduced + tables are recursively merged before the next threshold is labelled. """ - node_labels, max_cluster = clustering_fn(graph, directed) - labels: list[dict[str, str]] = [ - { - "system_id": system_ids_cat.categories[sys_int_id], - "label": cluster_id, + nodes, reductions = reduce_threshold_component_edges( + edge_batches=edge_batches, + all_nodes=all_nodes, + thresholds=thresholds, + query_column=query_column, + target_column=target_column, + similarity_column=similarity_column, + forest_fan_in=forest_fan_in, + directed_modes=[directed], + ) + return _labels_from_threshold_reductions( + nodes=nodes, + reductions=reductions[directed], + directed=directed, + ) + + +def reduce_threshold_component_edges( + *, + edge_batches: Iterable[pd.DataFrame], + all_nodes: Iterable[str], + thresholds: Sequence[int], + query_column: str = "query_node", + target_column: str = "target_node", + similarity_column: str = "similarity", + forest_fan_in: int = 8, + directed_modes: Sequence[bool] = (False, True), +) -> tuple[list[str], dict[bool, dict[int, pd.DataFrame]]]: + """Reduce threshold bands for weak and strong components in one edge scan.""" + ordered_thresholds = sorted(set(thresholds), reverse=True) + if not ordered_thresholds: + raise ValueError("at least one component threshold is required") + if ordered_thresholds[0] > 100 or ordered_thresholds[-1] < 0: + raise ValueError("component thresholds must be in [0, 100]") + modes = tuple(dict.fromkeys(directed_modes)) + if not modes: + raise ValueError("at least one component direction mode is required") + nodes = sorted(set(map(str, all_nodes))) + node_indexes = {node: index for index, node in enumerate(nodes)} + accumulators = { + directed: { + threshold: _ComponentEdgeAccumulator( + forest_fan_in, + ( + _reduce_directed_component_edges + if directed + else _reduce_undirected_component_edges + ), + ) + for threshold in ordered_thresholds + } + for directed in modes + } + required = {query_column, target_column, similarity_column} + + for batch in edge_batches: + missing = sorted(required.difference(batch.columns)) + if missing: + raise ValueError(f"component edge batch is missing columns {missing}") + if batch.empty: + continue + values = batch[[query_column, target_column, similarity_column]].dropna() + if values.empty: + continue + query_indexes = values[query_column].astype(str).map(node_indexes) + target_indexes = values[target_column].astype(str).map(node_indexes) + similarities = pd.to_numeric(values[similarity_column], errors="coerce") + valid = query_indexes.notna() & target_indexes.notna() & similarities.notna() + if not valid.any(): + continue + query_array = query_indexes.loc[valid].to_numpy(dtype=np.int64, copy=False) + target_array = target_indexes.loc[valid].to_numpy(dtype=np.int64, copy=False) + similarity_array = similarities.loc[valid].to_numpy(dtype=float, copy=False) + upper_bound = np.inf + for threshold in ordered_thresholds: + in_band = (similarity_array >= threshold) & (similarity_array < upper_bound) + if in_band.any(): + band_edges = pd.DataFrame( + { + "query_node": query_array[in_band], + "target_node": target_array[in_band], + } + ) + for directed in modes: + accumulators[directed][threshold].add(band_edges) + upper_bound = threshold + + return nodes, { + directed: { + threshold: accumulators[directed][threshold].finish() + for threshold in ordered_thresholds } - for sys_int_id, cluster_id in node_labels + for directed in modes + } + + +def _labels_from_threshold_reductions( + *, + nodes: Sequence[str], + reductions: Mapping[int, pd.DataFrame], + directed: bool, +) -> dict[int, pd.DataFrame]: + """Compose descending score-band reductions into threshold labels.""" + reducer = ( + _reduce_directed_component_edges + if directed + else _reduce_undirected_component_edges + ) + result: dict[int, pd.DataFrame] = {} + cumulative_edges = _empty_component_edges() + for threshold in sorted(reductions, reverse=True): + band_edges = reductions[threshold] + cumulative_edges = reducer( + pd.concat([cumulative_edges, band_edges], ignore_index=True) + ) + result[threshold] = _component_labels_from_edges( + edges=cumulative_edges, + nodes=nodes, + directed=directed, + ) + return result + + +def make_exact_weak_and_strong_threshold_components( + *, + edge_batches: Iterable[pd.DataFrame], + all_nodes: Iterable[str], + thresholds: Sequence[int], + query_column: str = "query_node", + target_column: str = "target_node", + similarity_column: str = "similarity", + forest_fan_in: int = 8, +) -> dict[bool, dict[int, pd.DataFrame]]: + """Build weak and strong component labels from a single edge scan.""" + nodes, reductions = reduce_threshold_component_edges( + edge_batches=edge_batches, + all_nodes=all_nodes, + thresholds=thresholds, + query_column=query_column, + target_column=target_column, + similarity_column=similarity_column, + forest_fan_in=forest_fan_in, + directed_modes=[False, True], + ) + return { + directed: _labels_from_threshold_reductions( + nodes=nodes, + reductions=reductions[directed], + directed=directed, + ) + for directed in [False, True] + } + + +def _component_node_hash(nodes: Sequence[str]) -> str: + digest = hashlib.sha256() + for node in nodes: + encoded = node.encode() + digest.update(len(encoded).to_bytes(8, byteorder="little")) + digest.update(encoded) + return digest.hexdigest() + + +def _component_selection_hash( + *, nodes: Sequence[str], eligible_systems: set[str] | None +) -> str: + selected = list(nodes) + if eligible_systems is not None: + selected.extend(f"system:{system_id}" for system_id in sorted(eligible_systems)) + return _component_node_hash(selected) + + +def _component_source_signature(path: Path) -> dict[str, str | int]: + stat = path.stat() + return { + "path": str(path.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + + +# Each chemical (fingerprint) metric aggregates its own raw directed-edge shards; +# every protein/pocket score metric shares the holo search-score dataset. +_CHEMICAL_METRIC_SCORES_DIR = { + "tanimoto_similarity_ecfp4_1024": "ligand_scores", + "jaccard_similarity_mhfp6_2048": "mhfp6_scores", +} + + +def _raw_component_score_sources( + *, + data_dir: Path, + metric: str, + entity_type: ClusterEntity = "ligand", +) -> list[Path]: + """Return raw score sources before reciprocal edge aggregation.""" + scores_dir = _CHEMICAL_METRIC_SCORES_DIR.get(metric) + if entity_type == "interface": + if scores_dir is not None: + raise ValueError("interface clustering does not use chemical scores") + return sorted((data_dir / "interface_scores").glob("shard=*.parquet")) + if scores_dir is not None: + return sorted((data_dir / scores_dir).glob("*.parquet")) + compact_sources = sorted( + (data_dir / "exports" / "ligand_similarity_scores").glob("*.parquet") + ) + if compact_sources: + return compact_sources + return sorted((data_dir / "scores" / "search_db=holo").rglob("*.parquet")) + + +def _symmetric_edge_plan_hash(payload: Mapping[str, Any]) -> str: + return hashlib.sha256( + json.dumps(payload, sort_keys=True, separators=(",", ":")).encode() + ).hexdigest() + + +def prepare_symmetric_edge_plan( + *, + data_dir: Path, + metrics: Sequence[str], + source_batch_size: int = 20, + bucket_count: int = SYMMETRIC_EDGE_BUCKET_COUNT, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any]: + """Plan sharded reciprocal-minimum edges without scanning score contents.""" + if source_batch_size < 1: + raise ValueError("symmetric-edge source batch size must be positive") + if bucket_count < 1: + raise ValueError("symmetric-edge bucket count must be positive") + selected_metrics = list(dict.fromkeys(metrics)) + if entity_type == "interface" and ( + not selected_metrics + or not set(selected_metrics).issubset(INTERFACE_CLUSTER_METRICS) + ): + raise ValueError( + "interface clustering supports interface_qcov and interface_side_qcov" + ) + chemical_metrics = [ + metric for metric in selected_metrics if is_chemical_cluster_metric(metric) + ] + score_metrics = [ + metric for metric in selected_metrics if not is_chemical_cluster_metric(metric) ] - # Add singletons - singletons = set(system_ids_and_singletons) - { - system_ids_cat.categories[node] for node in graph.iterNodes() + # Group metrics by score source; interface exports and chemical metrics + # have separate sources, while protein/pocket metrics share holo scores. + source_groups: list[tuple[str, list[str]]] = [] + if entity_type == "interface": + raw_metrics: list[str] = [] + for metric in selected_metrics: + export = ( + data_dir + / "exports" + / ( + "interface_similarity_scores.parquet" + if metric == "interface_qcov" + else "interface_half_similarity_scores.parquet" + ) + ) + if export.is_file(): + source_groups.append((f"interface_export_{metric}", [metric])) + else: + raw_metrics.append(metric) + if raw_metrics: + source_groups.append(("interface", raw_metrics)) + else: + if score_metrics: + source_groups.append(("score", score_metrics)) + source_groups.extend(("chemical", [metric]) for metric in chemical_metrics) + batches: list[dict[str, Any]] = [] + for kind, source_metrics in source_groups: + if not source_metrics: + continue + if kind.startswith("interface_export_"): + export_name = ( + "interface_similarity_scores.parquet" + if source_metrics[0] == "interface_qcov" + else "interface_half_similarity_scores.parquet" + ) + sources = [data_dir / "exports" / export_name] + else: + sources = _raw_component_score_sources( + data_dir=data_dir, + metric=source_metrics[0], + entity_type=entity_type, + ) + if not sources: + if entity_type != "interface": + raise FileNotFoundError( + f"no raw {kind} score sources found for {source_metrics}" + ) + nodes, _ = component_node_universe( + data_dir=data_dir, + metric=source_metrics[0], + entity_type=entity_type, + ) + if nodes: + raise FileNotFoundError( + "no raw interface score sources found for a non-empty " + "interface universe" + ) + for start in range(0, len(sources), source_batch_size): + selected_sources = sources[start : start + source_batch_size] + relative_sources = [ + source.resolve().relative_to(data_dir.resolve()).as_posix() + for source in selected_sources + ] + key = hashlib.sha256( + json.dumps( + [kind, relative_sources], + separators=(",", ":"), + ).encode() + ).hexdigest()[:16] + batches.append( + { + "key": key, + "kind": kind, + "metrics": source_metrics, + "sources": [ + _component_source_signature(source) + for source in selected_sources + ], + } + ) + payload: dict[str, Any] = { + "version": 1, + "entity_type": entity_type, + "metrics": selected_metrics, + "source_batch_size": source_batch_size, + "bucket_count": bucket_count, + "batches": batches, } - for i, system_id in enumerate(singletons): - labels.append( - { - "system_id": system_id, - "label": f"c{max_cluster + i}", - } + payload["plan_hash"] = _symmetric_edge_plan_hash(payload) + plan_path = _symmetric_edge_plan_path(data_dir, entity_type) + if plan_path.is_file(): + try: + if json.loads(plan_path.read_text()) == payload: + return payload + except (OSError, ValueError, json.JSONDecodeError): + pass + plan_path.parent.mkdir(exist_ok=True, parents=True) + temporary = plan_path.with_suffix(".tmp.json") + temporary.write_text(json.dumps(payload, indent=2, sort_keys=True) + "\n") + temporary.replace(plan_path) + return payload + + +def load_symmetric_edge_plan( + data_dir: Path, + *, + entity_type: ClusterEntity = "ligand", + metrics: Sequence[str] | None = None, +) -> dict[str, Any]: + """Load and validate the exact raw-score inputs for symmetrization.""" + plan_path = _symmetric_edge_plan_path(data_dir, entity_type) + if not plan_path.is_file(): + raise FileNotFoundError( + f"symmetric-edge planning must run before clustering: {plan_path}" ) - return labels + plan = cast(dict[str, Any], json.loads(plan_path.read_text())) + payload = {key: value for key, value in plan.items() if key != "plan_hash"} + if ( + plan.get("version") != 1 + or plan.get("entity_type", "ligand") != entity_type + or plan.get("plan_hash") != (_symmetric_edge_plan_hash(payload)) + ): + raise ValueError(f"invalid symmetric-edge plan: {plan_path}") + selected_metrics = set(metrics or plan["metrics"]) + unknown_metrics = selected_metrics.difference(plan["metrics"]) + if unknown_metrics: + raise ValueError( + f"metrics are not in the symmetric-edge plan: {sorted(unknown_metrics)}" + ) + for batch in plan["batches"]: + if selected_metrics.isdisjoint(batch["metrics"]): + continue + for signature in batch["sources"]: + source = Path(str(signature["path"])) + if not source.is_file() or _component_source_signature(source) != signature: + raise ValueError( + f"raw score source changed after symmetric-edge planning: {source}" + ) + return plan -def explode_ligand_clusters( +def _symmetric_fragment_dir( *, data_dir: Path, - labeldf: pd.DataFrame, -) -> pd.DataFrame: - ligands_per_system = pd.read_parquet( - data_dir / "fingerprints/ligands_per_system.parquet" + batch_key: str, + entity_type: ClusterEntity = "ligand", +) -> Path: + return ( + _cluster_root(data_dir, entity_type) + / "symmetric_edges" + / "fragments" + / f"batch={batch_key}" ) - annotation_df = pd.read_parquet( - data_dir / "index" / "annotation_table.parquet", - columns=[ - "system_id", - "ligand_molecular_weight", - "ligand_rdkit_canonical_smiles", - ], - filters=[ - ("system_id", "in", set(ligands_per_system["system_id"])), - ("ligand_is_ion", "==", False), - ("ligand_is_artifact", "==", False), - ], + + +def _completed_symmetric_fragment_batch( + *, + data_dir: Path, + plan: Mapping[str, Any], + batch: Mapping[str, Any], + output_prefix: str | None = None, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any] | None: + output_dir = _symmetric_fragment_dir( + data_dir=data_dir, + batch_key=str(batch["key"]), + entity_type=entity_type, ) - mapr = dict( - zip( - ligands_per_system["ligand_rdkit_canonical_smiles"], - ligands_per_system["number_id_by_inchikeys"], - ) - ) - annotation_df["number_id_by_inchikeys"] = annotation_df[ - "ligand_rdkit_canonical_smiles" - ].map(mapr) - annotation_df.dropna(subset=["number_id_by_inchikeys"], inplace=True) - annotation_df["number_id_by_inchikeys"] = annotation_df[ - "number_id_by_inchikeys" - ].astype(int) - annotation_df = annotation_df.sort_values( - by=["system_id", "ligand_molecular_weight"], ascending=[True, False] - ).drop_duplicates(subset=["system_id"], keep="first") - ligand_to_system: dict[int, set[str]] = {} - for ligand_id, group in annotation_df.groupby("number_id_by_inchikeys"): - ligand_to_system[int(ligand_id)] = set(group["system_id"]) - labeldf["system_id"] = labeldf["system_id"].astype(int).map(ligand_to_system) - labeldf = labeldf.dropna(subset=["system_id"]).explode("system_id") - return labeldf - - -def make_cluster_file( + manifest_path = output_dir / "manifest.json" + if not manifest_path.is_file(): + return None + try: + manifest = json.loads(manifest_path.read_text()) + if manifest.get("version") != 1: + return None + if manifest.get("entity_type", "ligand") != entity_type: + return None + if manifest.get("plan_hash") != plan["plan_hash"]: + return None + if manifest.get("batch") != batch: + return None + outputs = manifest["outputs"] + if output_prefix is not None: + outputs = [ + output + for output in outputs + if str(output["path"]).startswith(output_prefix) + ] + for output in outputs: + path = output_dir / str(output["path"]) + if not path.is_file() or path.stat().st_size != int(output["size"]): + return None + return cast(dict[str, Any], manifest) + except (OSError, ValueError, KeyError, json.JSONDecodeError): + return None + + +def symmetric_edge_fragment_batch_is_complete( *, - graph: nk.graph.Graph, - system_ids_and_singletons: set[str], - system_ids_cat: pd.CategoricalDtype, data_dir: Path, - metric: str, - threshold: int, - directed: bool, - cluster: str, - skip_existing_clusters: bool, -) -> None: - cluster_file = ( - data_dir - / "clusters" - / f"cluster={cluster}" - / f"directed={directed}" - / f"metric={metric}" - / f"threshold={threshold}.parquet" + batch: Mapping[str, Any], + entity_type: ClusterEntity = "ligand", +) -> bool: + """Return whether a planned fragment batch is complete and current.""" + plan = load_symmetric_edge_plan(data_dir, entity_type=entity_type) + planned_batch = next( + (value for value in plan["batches"] if str(value["key"]) == str(batch["key"])), + None, ) - LOG.info(f"make_cluster_file: {cluster_file}") - if cluster_file.is_file() and skip_existing_clusters: - LOG.info(f"skipping {cluster_file} because it exists") - return - func = make_nk_components if cluster == "components" else make_nk_communities - labels = get_labels( - graph, - system_ids_and_singletons, - system_ids_cat, - func, - directed, - ) - if len(labels): - labeldf = pd.DataFrame(labels) - labeldf["metric"] = metric - labeldf["directed"] = False - labeldf["threshold"] = threshold - labeldf["cluster"] = cluster - if metric == "tanimoto_similarity_max": - labeldf = explode_ligand_clusters(data_dir=data_dir, labeldf=labeldf) - LOG.info(f"saving {cluster_file}") - t0 = time() - cluster_file.parent.mkdir(exist_ok=True, parents=True) - labeldf.to_parquet(cluster_file, schema=CLUSTER_SCHEMA) - t1 = time() - LOG.info(f"make_cluster_file: saving took {t1-t0:.2f}s") - - -def prepare_df_protein( + return ( + planned_batch == batch + and _completed_symmetric_fragment_batch( + data_dir=data_dir, + plan=plan, + batch=batch, + entity_type=entity_type, + ) + is not None + ) + + +def write_symmetric_edge_fragment_batch( *, data_dir: Path, - metric: str, - threshold: int, -) -> pd.DataFrame: - LOG.info(f"threshold={threshold} metric={metric} getting system_ids") - t0 = time() - system_ids_and_singletons = set( - pd.read_parquet( - data_dir / "index" / "annotation_table.parquet", - columns=["system_id"], - filters=[ - ("system_type", "==", "holo"), - ("system_num_protein_chains", "<=", 5), - ("system_num_ligand_chains", "<=", 5), - ], - )["system_id"] - ) - t1 = time() - LOG.info(f"getting {len(system_ids_and_singletons)} system_ids took {t1-t0:.2f}s") - if not len(system_ids_and_singletons): - LOG.info("no system_ids found, returning") - return - df = scores.query_protein_similarity( - search_db="holo", - columns=[ - "query_system", - "target_system", - "similarity", - ], - filters=[ - ("similarity", ">=", threshold), - ("metric", "==", metric), + batch: Mapping[str, Any], + scratch_dir: Path, + threads: int = 1, + force_update: bool = False, + read_paths: Sequence[Path] | None = None, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any]: + """Write one score batch into canonical-pair hash fragments.""" + if threads < 1: + raise ValueError("symmetric-edge threads must be positive") + plan = load_symmetric_edge_plan(data_dir, entity_type=entity_type) + planned_batch = next( + (value for value in plan["batches"] if str(value["key"]) == str(batch["key"])), + None, + ) + if planned_batch != batch: + raise ValueError( + f"batch is not part of the current symmetric-edge plan: {batch}" + ) + if not force_update: + completed = _completed_symmetric_fragment_batch( + data_dir=data_dir, + plan=plan, + batch=batch, + entity_type=entity_type, + ) + if completed is not None: + return completed + + source_paths = [Path(str(value["path"])) for value in batch["sources"]] + scan_paths = list(read_paths or source_paths) + if len(scan_paths) != len(source_paths): + raise ValueError("symmetric-edge read paths do not match planned sources") + scratch_output = scratch_dir / f"symmetric-fragments-{batch['key']}" + rmtree(scratch_output, ignore_errors=True) + scratch_output.mkdir(exist_ok=True, parents=True) + + import duckdb + + connection = duckdb.connect() + _set_slurm_memory_limit(connection, 3) + connection.sql(f"SET threads={threads}") + temporary_root = scratch_dir / "duckdb" + temporary_root.mkdir(exist_ok=True, parents=True) + connection.sql(f"SET temp_directory='{temporary_root.as_posix()}'") + paths_sql = ", ".join( + f"'{path.as_posix().replace(chr(39), chr(39) * 2)}'" for path in scan_paths + ) + metrics = [str(metric) for metric in batch["metrics"]] + if batch["kind"] == "chemical": + metric = metrics[0] + escaped_metric = metric.replace('"', '""') + selected_sql = dedent( + f""" + SELECT + '{metric.replace("'", "''")}'::VARCHAR AS metric, + cast(query_ligand_id AS VARCHAR) AS query_node, + cast(target_ligand_id AS VARCHAR) AS target_node, + cast("{escaped_metric}" AS DOUBLE) AS similarity + FROM read_parquet([{paths_sql}], union_by_name=true) + """ + ) + elif batch["kind"] == "interface": + metrics_sql = ", ".join( + f"'{metric.replace(chr(39), chr(39) * 2)}'" for metric in metrics + ) + selected_sql = dedent( + f""" + SELECT + cast(metric AS VARCHAR) AS metric, + cast(query_system AS VARCHAR) AS query_node, + cast(target_system AS VARCHAR) AS target_node, + cast(similarity AS DOUBLE) AS similarity + FROM read_parquet([{paths_sql}], union_by_name=true) + WHERE cast(metric AS VARCHAR) IN ({metrics_sql}) + """ + ) + elif batch["kind"] in { + "interface_export_interface_qcov", + "interface_export_interface_side_qcov", + }: + metric = metrics[0] + query, target = ( + ("query_system", "target_system") + if metric == "interface_qcov" + else ("query_half_interface_id", "target_half_interface_id") + ) + selected_sql = dedent( + f""" + SELECT + '{metric}'::VARCHAR AS metric, + cast({query} AS VARCHAR) AS query_node, + cast({target} AS VARCHAR) AS target_node, + cast(similarity AS DOUBLE) AS similarity + FROM read_parquet([{paths_sql}], union_by_name=true) + """ + ) + else: + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metrics[0], + entity_type=entity_type, + ) + connection.register( + "eligible_systems", + pd.DataFrame({"system_id": sorted(eligible_systems or set())}), + ) + connection.register( + "eligible_ligands", + pd.DataFrame({"ligand_id": sorted(nodes)}), + ) + metrics_sql = ", ".join( + f"'{metric.replace(chr(39), chr(39) * 2)}'" for metric in metrics + ) + source_sql = f"read_parquet([{paths_sql}], union_by_name=true)" + if "metric" not in pq.read_schema(scan_paths[0]).names: + expressions = { + metric: ( + "floor(sucos_shape::DOUBLE * pocket_qcov / 100)" + if metric == "sucos_shape_pocket_qcov" + else f'"{metric.replace(chr(34), chr(34) * 2)}"' + ) + for metric in metrics + } + projections = ", ".join( + f'{expression} AS "{metric}"' + for metric, expression in expressions.items() + ) + source_sql = ( + f"(UNPIVOT (SELECT query_system, query_ligand_id, " + f"target_system, target_ligand_id, {projections} " + f"FROM {source_sql}) ON " + + ", ".join(f'"{metric}"' for metric in metrics) + + " INTO NAME metric VALUE similarity)" + ) + selected_sql = dedent( + f""" + SELECT + cast(scores.metric AS VARCHAR) AS metric, + cast(scores.query_ligand_id AS VARCHAR) AS query_node, + cast(scores.target_ligand_id AS VARCHAR) AS target_node, + cast(scores.similarity AS DOUBLE) AS similarity + FROM {source_sql} AS scores + INNER JOIN eligible_systems AS query_system + ON cast(scores.query_system AS VARCHAR) = query_system.system_id + INNER JOIN eligible_systems AS target_system + ON cast(scores.target_system AS VARCHAR) = target_system.system_id + INNER JOIN eligible_ligands AS query_ligand + ON cast(scores.query_ligand_id AS VARCHAR) = query_ligand.ligand_id + INNER JOIN eligible_ligands AS target_ligand + ON cast(scores.target_ligand_id AS VARCHAR) = target_ligand.ligand_id + WHERE cast(scores.metric AS VARCHAR) IN ({metrics_sql}) + """ + ) + if batch["kind"] == "chemical": + aggregate_sql = """ + max(similarity)::DOUBLE AS forward_similarity, + max(similarity)::DOUBLE AS reverse_similarity + """ + else: + aggregate_sql = """ + max(similarity) FILTER (WHERE query_node = low_node)::DOUBLE + AS forward_similarity, + max(similarity) FILTER (WHERE query_node = high_node)::DOUBLE + AS reverse_similarity + """ + compact_interface_export = batch["kind"] in { + "interface_export_interface_qcov", + "interface_export_interface_side_qcov", + } + edge_rows_sql = ( + dedent( + """ + SELECT + metric, + bucket, + low_node, + high_node, + CASE WHEN query_node = low_node THEN similarity END + AS forward_similarity, + CASE WHEN query_node = high_node THEN similarity END + AS reverse_similarity + FROM bucketed + """ + ) + if compact_interface_export + else dedent( + f""" + SELECT + metric, + bucket, + low_node, + high_node, + {aggregate_sql} + FROM bucketed + GROUP BY metric, bucket, low_node, high_node + """ + ) + ) + query = dedent( + f""" + COPY ( + WITH selected AS ( + {selected_sql} + ), canonical AS ( + SELECT + metric, + query_node, + target_node, + least(query_node, target_node) AS low_node, + greatest(query_node, target_node) AS high_node, + similarity + FROM selected + WHERE query_node != target_node + AND similarity IS NOT NULL + ), bucketed AS ( + SELECT + *, + ( + hash(low_node, high_node) + % {int(plan["bucket_count"])} + )::INTEGER AS bucket + FROM canonical + ) + {edge_rows_sql} + ) TO '{scratch_output.as_posix()}' + ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000, + PARTITION_BY (metric, bucket) + ) + """ + ) + started = time() + LOG.info( + "symmetric fragment start: batch=%s kind=%s sources=%d metrics=%s", + batch["key"], + batch["kind"], + len(source_paths), + metrics, + ) + connection.sql(query) + connection.close() + output_files = sorted(scratch_output.rglob("*.parquet")) + manifest: dict[str, Any] = { + "version": 1, + "entity_type": entity_type, + "status": "complete", + "plan_hash": plan["plan_hash"], + "batch": dict(batch), + "outputs": [ + { + "path": path.relative_to(scratch_output).as_posix(), + "size": path.stat().st_size, + } + for path in output_files ], + "elapsed_seconds": time() - started, + } + output_dir = _symmetric_fragment_dir( + data_dir=data_dir, + batch_key=str(batch["key"]), + entity_type=entity_type, + ) + temporary_output = output_dir.with_name(f"{output_dir.name}.tmp") + rmtree(temporary_output, ignore_errors=True) + copytree(scratch_output, temporary_output) + rmtree(output_dir, ignore_errors=True) + temporary_output.replace(output_dir) + temporary_manifest = output_dir / "manifest.tmp.json" + temporary_manifest.write_text(json.dumps(manifest, indent=2, sort_keys=True) + "\n") + temporary_manifest.replace(output_dir / "manifest.json") + LOG.info( + "symmetric fragment complete: batch=%s files=%d elapsed_seconds=%.1f", + batch["key"], + len(output_files), + time() - started, ) - if df is None or df.empty: - LOG.info("no protein similarity scores found, returning") - return - LOG.info(f"found {len(df.index)} similarity scores") - return df, system_ids_and_singletons + return manifest -def prepare_df_ligand( +def _symmetric_edge_path( *, data_dir: Path, metric: str, - threshold: int, -) -> pd.DataFrame: - LOG.info(f"threshold={threshold} metric={metric} getting ligand_ids") - t0 = time() - system_ids_and_singletons = set( - pd.read_parquet(data_dir / "fingerprints/ligands_per_system.parquet")[ - "number_id_by_inchikeys" - ].astype(str) - ) - t1 = time() - LOG.info(f"getting {len(system_ids_and_singletons)} ligand_ids took {t1-t0:.2f}s") - if not len(system_ids_and_singletons): - LOG.info("no ligand_ids found, returning") - return - df = scores.query_ligand_similarity( - columns=[ - "query_ligand_id", - "target_ligand_id", - "tanimoto_similarity_max", - ], - filters=[ - ("tanimoto_similarity_max", ">=", threshold), - ], - ) - if df is None or df.empty: - LOG.info("no ligand similarity scores found, returning") - return - df[["query_ligand_id", "target_ligand_id"]] = df[ - ["query_ligand_id", "target_ligand_id"] - ].astype(str) - LOG.info(f"found {len(df.index)} similarity scores") - df.rename( - columns={ - "query_ligand_id": "query_system", - "target_ligand_id": "target_system", - "tanimoto_similarity_max": "similarity", - }, - inplace=True, + bucket: int, + entity_type: ClusterEntity = "ligand", +) -> Path: + return ( + _cluster_root(data_dir, entity_type) + / "symmetric_edges" + / f"metric={metric}" + / f"bucket={bucket:03d}.parquet" ) - return df, system_ids_and_singletons -def make_components_and_communities( +def write_symmetric_edge_shard( *, data_dir: Path, metric: str, - threshold: int, - skip_existing_clusters: bool = False, -) -> None: - if metric == "tanimoto_similarity_max": - df, system_ids_and_singletons = prepare_df_ligand( + bucket: int, + scratch_dir: Path, + threads: int = 1, + force_update: bool = False, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any]: + """Merge directional maxima into one reciprocal-minimum edge shard.""" + if threads < 1: + raise ValueError("symmetric-edge threads must be positive") + plan = load_symmetric_edge_plan(data_dir, entity_type=entity_type) + if metric not in plan["metrics"]: + raise ValueError(f"metric is not in the symmetric-edge plan: {metric}") + if bucket < 0 or bucket >= int(plan["bucket_count"]): + raise ValueError(f"symmetric-edge bucket is out of range: {bucket}") + fragments: list[Path] = [] + for batch in plan["batches"]: + if metric not in batch["metrics"]: + continue + completed = _completed_symmetric_fragment_batch( data_dir=data_dir, - metric=metric, - threshold=threshold, + plan=plan, + batch=batch, + output_prefix=f"metric={metric}/bucket={bucket}/", + entity_type=entity_type, ) - else: - df, system_ids_and_singletons = prepare_df_protein( + if completed is None: + raise ValueError( + f"symmetric-edge fragment batch is incomplete: {batch['key']}" + ) + output_dir = _symmetric_fragment_dir( data_dir=data_dir, - metric=metric, - threshold=threshold, + batch_key=str(batch["key"]), + entity_type=entity_type, ) - system_ids_df = set(df["query_system"]).union(set(df["target_system"])) - system_ids_cat = pd.CategoricalDtype(categories=list(system_ids_df)) - df[["query_system", "target_system"]] = df[ - ["query_system", "target_system"] - ].astype(system_ids_cat) - directed_graph, system_ids_directed_cat = make_nk_graph( - df, len(system_ids_df), system_ids_cat, directed=True, weighted=False - ) - make_cluster_file( - graph=directed_graph, - system_ids_cat=system_ids_directed_cat, - directed=True, - cluster="components", - system_ids_and_singletons=system_ids_and_singletons, + fragments.extend(output_dir.glob(f"metric={metric}/bucket={bucket}/*.parquet")) + fragments = sorted(fragments) + output = _symmetric_edge_path( data_dir=data_dir, metric=metric, - threshold=threshold, - skip_existing_clusters=skip_existing_clusters, - ) - del directed_graph - del system_ids_directed_cat - undirected_graph, system_ids_undirected_cat = make_nk_graph( - df, len(system_ids_df), system_ids_cat, directed=False, weighted=True - ) - for cluster in ["components", "communities"]: - make_cluster_file( - graph=undirected_graph, - system_ids_cat=system_ids_undirected_cat, - directed=False, - cluster=cluster, - system_ids_and_singletons=system_ids_and_singletons, - data_dir=data_dir, - metric=metric, - threshold=threshold, - skip_existing_clusters=skip_existing_clusters, + bucket=bucket, + entity_type=entity_type, + ) + manifest_path = output.with_suffix(".json") + source_signatures = [_component_source_signature(path) for path in fragments] + if not force_update and output.is_file() and manifest_path.is_file(): + try: + cached_manifest = json.loads(manifest_path.read_text()) + if ( + cached_manifest.get("version") == 1 + and cached_manifest.get("plan_hash") == plan["plan_hash"] + and cached_manifest.get("fragments") == source_signatures + and output.stat().st_size == int(cached_manifest["size"]) + ): + return cast(dict[str, Any], cached_manifest) + except (OSError, ValueError, KeyError, json.JSONDecodeError): + pass + + import duckdb + + scratch_dir.mkdir(exist_ok=True, parents=True) + local_output = scratch_dir / f"{metric}-{bucket:03d}.parquet" + local_output.unlink(missing_ok=True) + connection = duckdb.connect() + _set_slurm_memory_limit(connection, 3) + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + if fragments: + local_fragment_dir = scratch_dir / "fragments" + rmtree(local_fragment_dir, ignore_errors=True) + local_fragment_dir.mkdir(exist_ok=True, parents=True) + scan_fragments: list[Path] = [] + for index, fragment in enumerate(fragments): + local_fragment = local_fragment_dir / f"{index:05d}.parquet" + copyfile(fragment, local_fragment) + scan_fragments.append(local_fragment) + paths_sql = ", ".join( + f"'{path.as_posix().replace(chr(39), chr(39) * 2)}'" + for path in scan_fragments + ) + selected_sql = dedent( + f""" + WITH combined AS ( + SELECT + cast(low_node AS VARCHAR) AS query_node, + cast(high_node AS VARCHAR) AS target_node, + max(forward_similarity)::DOUBLE AS forward_similarity, + max(reverse_similarity)::DOUBLE AS reverse_similarity + FROM read_parquet([{paths_sql}], union_by_name=true) + GROUP BY query_node, target_node + ) + SELECT + query_node, + target_node, + forward_similarity, + reverse_similarity, + CASE + WHEN forward_similarity IS NOT NULL + AND reverse_similarity IS NOT NULL + THEN least(forward_similarity, reverse_similarity) + END::DOUBLE AS similarity, + CASE + WHEN forward_similarity IS NULL THEN reverse_similarity + WHEN reverse_similarity IS NULL THEN forward_similarity + ELSE greatest(forward_similarity, reverse_similarity) + END::DOUBLE AS maximum_similarity + FROM combined + WHERE forward_similarity IS NOT NULL + OR reverse_similarity IS NOT NULL + """ + ) + else: + selected_sql = """ + SELECT + NULL::VARCHAR AS query_node, + NULL::VARCHAR AS target_node, + NULL::DOUBLE AS forward_similarity, + NULL::DOUBLE AS reverse_similarity, + NULL::DOUBLE AS similarity, + NULL::DOUBLE AS maximum_similarity + WHERE false + """ + started = time() + connection.sql( + dedent( + f""" + COPY ({selected_sql}) + TO '{local_output.as_posix()}' + ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + row_count = int( + cast( + tuple[int], + connection.sql( + f"SELECT count(*) FROM read_parquet('{local_output.as_posix()}')" + ).fetchone(), + )[0] + ) + connection.close() + output.parent.mkdir(exist_ok=True, parents=True) + temporary_output = output.with_suffix(".tmp.parquet") + copyfile(local_output, temporary_output) + temporary_output.replace(output) + manifest: dict[str, Any] = { + "version": 1, + "status": "complete", + "plan_hash": plan["plan_hash"], + "metric": metric, + "bucket": bucket, + "fragments": source_signatures, + "rows": row_count, + "size": output.stat().st_size, + "elapsed_seconds": time() - started, + } + temporary_manifest = manifest_path.with_suffix(".tmp.json") + temporary_manifest.write_text(json.dumps(manifest, indent=2, sort_keys=True) + "\n") + temporary_manifest.replace(manifest_path) + LOG.info( + "symmetric edge shard complete: metric=%s bucket=%d rows=%d " + "fragments=%d elapsed_seconds=%.1f", + metric, + bucket, + row_count, + len(fragments), + time() - started, + ) + return manifest + + +def _completed_component_reduction( + *, + output_dir: Path, + source_signature: Mapping[str, str | int], + node_hash: str, + selection_hash: str, + thresholds: Sequence[int], +) -> dict[str, Any] | None: + manifest_path = output_dir / "reduction.json" + if not manifest_path.is_file(): + return None + try: + manifest = json.loads(manifest_path.read_text()) + if manifest.get("version") != COMPONENT_REDUCTION_VERSION: + return None + if manifest.get("directed_modes") != list(COMPONENT_REDUCTION_DIRECTIONS): + return None + if manifest.get("source") != source_signature: + return None + if manifest.get("node_hash") != node_hash: + return None + if manifest.get("selection_hash") != selection_hash: + return None + if manifest.get("thresholds") != list(thresholds): + return None + outputs = manifest["outputs"] + for output in outputs: + path = output_dir / str(output["path"]) + if not path.is_file() or path.stat().st_size != int(output["size"]): + return None + schema = pq.read_schema(path) + if not set(COMPONENT_EDGE_COLUMNS).issubset(schema.names): + return None + return cast(dict[str, Any], manifest) + except (OSError, ValueError, KeyError, json.JSONDecodeError): + return None + + +def write_component_reduction_shard( + *, + edge_batches: Iterable[pd.DataFrame], + all_nodes: Iterable[str], + thresholds: Sequence[int], + source_path: Path, + output_dir: Path, + query_column: str = "query_node", + target_column: str = "target_node", + similarity_column: str = "similarity", + forest_fan_in: int = 8, + force_update: bool = False, + selection_hash: str | None = None, +) -> dict[str, Any]: + """Persist resumable directed-component reductions for one score shard.""" + ordered_thresholds = sorted(set(thresholds), reverse=True) + nodes = sorted(set(map(str, all_nodes))) + source_signature = _component_source_signature(source_path) + node_hash = _component_node_hash(nodes) + effective_selection_hash = selection_hash or node_hash + if not force_update: + completed = _completed_component_reduction( + output_dir=output_dir, + source_signature=source_signature, + node_hash=node_hash, + selection_hash=effective_selection_hash, + thresholds=ordered_thresholds, + ) + if completed is not None: + return completed + + _, reductions = reduce_threshold_component_edges( + edge_batches=edge_batches, + all_nodes=nodes, + thresholds=ordered_thresholds, + query_column=query_column, + target_column=target_column, + similarity_column=similarity_column, + forest_fan_in=forest_fan_in, + directed_modes=COMPONENT_REDUCTION_DIRECTIONS, + ) + outputs: list[dict[str, str | int | bool]] = [] + for directed in COMPONENT_REDUCTION_DIRECTIONS: + for threshold in ordered_thresholds: + relative = ( + Path(f"directed={str(directed).lower()}") + / f"threshold={threshold}.parquet" + ) + output = output_dir / relative + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.parquet") + reductions[directed][threshold].to_parquet( + temporary, + index=False, + compression="zstd", + ) + temporary.replace(output) + outputs.append( + { + "directed": directed, + "threshold": threshold, + "path": relative.as_posix(), + "rows": len(reductions[directed][threshold]), + "size": output.stat().st_size, + } + ) + manifest: dict[str, Any] = { + "version": COMPONENT_REDUCTION_VERSION, + "status": "complete", + "directed_modes": list(COMPONENT_REDUCTION_DIRECTIONS), + "source": source_signature, + "node_hash": node_hash, + "selection_hash": effective_selection_hash, + "node_count": len(nodes), + "thresholds": ordered_thresholds, + "outputs": outputs, + } + output_dir.mkdir(exist_ok=True, parents=True) + manifest_path = output_dir / "reduction.json" + temporary_manifest = manifest_path.with_suffix(".tmp.json") + temporary_manifest.write_text(json.dumps(manifest, indent=2, sort_keys=True) + "\n") + temporary_manifest.replace(manifest_path) + return manifest + + +def merge_component_reduction_shards( + *, + reduction_dirs: Sequence[Path], + all_nodes: Iterable[str], + thresholds: Sequence[int], + forest_fan_in: int = 8, + parquet_batch_size: int = 250_000, + selection_hash: str | None = None, +) -> dict[bool, dict[int, pd.DataFrame]]: + """Merge completed shard reductions into exact directed-component labels.""" + if parquet_batch_size < 1: + raise ValueError("component Parquet batch size must be positive") + ordered_thresholds = sorted(set(thresholds), reverse=True) + nodes = sorted(set(map(str, all_nodes))) + node_hash = _component_node_hash(nodes) + effective_selection_hash = selection_hash or node_hash + reduction_count = len(reduction_dirs) + started = time() + LOG.info( + "component merge: loading %d source reductions for %d nodes at thresholds=%s", + reduction_count, + len(nodes), + ordered_thresholds, + ) + accumulators = { + directed: { + threshold: _ComponentEdgeAccumulator( + forest_fan_in, + ( + _reduce_directed_component_edges + if directed + else _reduce_undirected_component_edges + ), + ) + for threshold in ordered_thresholds + } + for directed in COMPONENT_REDUCTION_DIRECTIONS + } + for index, reduction_dir in enumerate(reduction_dirs, start=1): + manifest_path = reduction_dir / "reduction.json" + if not manifest_path.is_file(): + raise FileNotFoundError(manifest_path) + manifest = json.loads(manifest_path.read_text()) + source = cast(dict[str, str | int], manifest["source"]) + source_path = Path(str(source["path"])) + completed = _completed_component_reduction( + output_dir=reduction_dir, + source_signature=_component_source_signature(source_path), + node_hash=node_hash, + selection_hash=effective_selection_hash, + thresholds=ordered_thresholds, + ) + if completed is None: + raise ValueError( + f"stale or incomplete component reduction: {reduction_dir}" + ) + output_by_key = { + (bool(output["directed"]), int(output["threshold"])): output + for output in completed["outputs"] + } + for directed in COMPONENT_REDUCTION_DIRECTIONS: + for threshold in ordered_thresholds: + output = output_by_key[(directed, threshold)] + path = reduction_dir / str(output["path"]) + parquet = pq.ParquetFile(path) + for batch in parquet.iter_batches( + batch_size=parquet_batch_size, + columns=COMPONENT_EDGE_COLUMNS, + ): + accumulators[directed][threshold].add(batch.to_pandas()) + if index % 25 == 0 or index == reduction_count: + elapsed = time() - started + rate = index / elapsed + LOG.info( + "component merge source progress: loaded=%d/%d rate=%.1f/s " + "eta_seconds=%.1f", + index, + reduction_count, + rate, + (reduction_count - index) / rate, + ) + + result: dict[bool, dict[int, pd.DataFrame]] = {} + for directed in COMPONENT_REDUCTION_DIRECTIONS: + reductions: dict[int, pd.DataFrame] = {} + for threshold in ordered_thresholds: + phase_started = time() + LOG.info( + "component merge: reducing directed=%s threshold=%d", + directed, + threshold, + ) + reductions[threshold] = accumulators[directed][threshold].finish() + LOG.info( + "component merge: reduced directed=%s threshold=%d edges=%d " + "elapsed_seconds=%.1f", + directed, + threshold, + len(reductions[threshold]), + time() - phase_started, + ) + phase_started = time() + result[directed] = _labels_from_threshold_reductions( + nodes=nodes, + reductions=reductions, + directed=directed, + ) + LOG.info( + "component merge: labeled directed=%s thresholds=%d elapsed_seconds=%.1f", + directed, + len(ordered_thresholds), + time() - phase_started, + ) + LOG.info("component merge complete: elapsed_seconds=%.1f", time() - started) + return result + + +def component_score_sources( + *, + data_dir: Path, + metric: str, + entity_type: ClusterEntity = "ligand", +) -> list[Path]: + """Return compact reciprocal-minimum shards for one clustering metric.""" + plan = load_symmetric_edge_plan( + data_dir, + entity_type=entity_type, + metrics=[metric], + ) + if metric not in plan["metrics"]: + raise ValueError(f"metric is not in the symmetric-edge plan: {metric}") + sources = [ + _symmetric_edge_path( + data_dir=data_dir, + metric=metric, + bucket=bucket, + entity_type=entity_type, + ) + for bucket in range(int(plan["bucket_count"])) + ] + incomplete: list[Path] = [] + required_columns = { + "query_node", + "target_node", + "forward_similarity", + "reverse_similarity", + "similarity", + "maximum_similarity", + } + for bucket, path in enumerate(sources): + manifest_path = path.with_suffix(".json") + try: + manifest = json.loads(manifest_path.read_text()) + valid = ( + path.is_file() + and manifest.get("version") == 1 + and manifest.get("status") == "complete" + and manifest.get("plan_hash") == plan["plan_hash"] + and manifest.get("metric") == metric + and int(manifest.get("bucket", -1)) == bucket + and int(manifest.get("size", -1)) == path.stat().st_size + and required_columns.issubset(pq.read_schema(path).names) + ) + except (OSError, TypeError, ValueError, KeyError, json.JSONDecodeError): + valid = False + if not valid: + incomplete.append(path) + if incomplete: + raise FileNotFoundError( + f"symmetric-edge shards are incomplete for {metric}: " + f"{[path.name for path in incomplete[:10]]}" + ) + return sources + + +def iter_component_score_batches( + *, + source_path: Path, + metric: str, + batch_size: int = 250_000, + eligible_systems: set[str] | None = None, +) -> Iterable[pd.DataFrame]: + """Read one compact reciprocal-minimum ligand-edge shard in bounded batches.""" + if batch_size < 1: + raise ValueError("component score batch size must be positive") + parquet = pq.ParquetFile(source_path) + columns = SYMMETRIC_EDGE_COLUMNS + missing = sorted(set(columns).difference(parquet.schema.names)) + if missing: + raise ValueError(f"component score shard {source_path} is missing {missing}") + for batch in parquet.iter_batches( + batch_size=batch_size, + columns=columns, + ): + frame = batch.to_pandas() + if not frame.empty: + yield frame[SYMMETRIC_EDGE_COLUMNS] + + +def _cached_component_node_universe( + data_dir: Path, + *, + entity_type: ClusterEntity = "ligand", +) -> tuple[list[str], set[str] | None] | None: + cache_path, manifest_path = _component_node_universe_paths(data_dir, entity_type) + if not cache_path.is_file() or not manifest_path.is_file(): + return None + try: + manifest = json.loads(manifest_path.read_text()) + if manifest.get("version") != 1 or not manifest.get("universe_hash"): + return None + if manifest.get("entity_type", "ligand") != entity_type: + return None + if manifest.get("sources") != _component_node_universe_sources( + data_dir, entity_type + ): + return None + if cache_path.stat().st_size != int(manifest["cache_size"]): + return None + if set(pq.read_schema(cache_path).names) != {"kind", "id"}: + return None + frame = pd.read_parquet(cache_path, columns=["kind", "id"]) + if entity_type == "ligand": + nodes = frame.loc[frame["kind"].eq("ligand"), "id"].astype(str).tolist() + ligand_systems = set( + frame.loc[frame["kind"].eq("system"), "id"].astype(str).tolist() + ) + if len(nodes) != int(manifest["ligand_count"]): + return None + if len(ligand_systems) != int(manifest["system_count"]): + return None + systems: set[str] | None = ligand_systems + else: + nodes = frame.loc[frame["kind"].eq("interface"), "id"].astype(str).tolist() + side_nodes = ( + frame.loc[frame["kind"].eq("interface_side"), "id"].astype(str).tolist() + ) + systems = None + if len(nodes) != int(manifest["interface_count"]): + return None + if len(side_nodes) != int(manifest["interface_side_count"]): + return None + nodes.extend(side_nodes) + return nodes, systems + except (OSError, ValueError, KeyError, json.JSONDecodeError): + return None + + +def prepare_component_node_universe( + data_dir: Path, *, entity_type: ClusterEntity = "ligand" +) -> dict[str, Any]: + """Materialize the shared clustering-node universe before scattering.""" + cached = _cached_component_node_universe(data_dir, entity_type=entity_type) + if cached is not None: + nodes, systems = cached + if entity_type == "interface": + interface_side_count = sum("::side=" in node for node in nodes) + return { + "status": "cached", + "interface_count": len(nodes) - interface_side_count, + "interface_side_count": interface_side_count, + } + return { + "status": "cached", + "ligand_count": len(nodes), + "system_count": len(systems or set()), + } + + if entity_type == "interface": + representative_path = data_dir / INTERFACE_REPRESENTATIVES + half_representative_path = data_dir / INTERFACE_HALF_REPRESENTATIVES + nodes = sorted( + set( + pd.read_parquet( + representative_path, + columns=["representative_system_id"], + )["representative_system_id"] + .dropna() + .astype(str) + ) + ) + side_nodes = sorted( + set( + pd.read_parquet( + half_representative_path, + columns=["half_interface_id"], + )["half_interface_id"] + .dropna() + .astype(str) + ) + ) + system_ids: list[str] = [] + frame = pd.concat( + [ + pd.DataFrame({"kind": "interface", "id": nodes}), + pd.DataFrame({"kind": "interface_side", "id": side_nodes}), + ], + ignore_index=True, + ) + counts = { + "interface_count": len(nodes), + "interface_side_count": len(side_nodes), + } + else: + annotation = _eligible_annotation(data_dir) + nodes = sorted( + set( + annotation.loc[annotation["ligand_is_proper"], "ligand_id"] + .dropna() + .astype(str) + ) + ) + system_ids = sorted(set(annotation["system_id"].dropna().astype(str))) + frame = pd.concat( + [ + pd.DataFrame({"kind": "ligand", "id": nodes}), + pd.DataFrame({"kind": "system", "id": system_ids}), + ], + ignore_index=True, + ) + counts = { + "ligand_count": len(nodes), + "system_count": len(system_ids), + } + cache_path, manifest_path = _component_node_universe_paths(data_dir, entity_type) + cache_path.parent.mkdir(exist_ok=True, parents=True) + temporary_cache = cache_path.with_suffix(".tmp.parquet") + frame.to_parquet(temporary_cache, index=False, compression="zstd") + temporary_cache.replace(cache_path) + universe_digest = hashlib.sha256() + for kind, node_id in frame[["kind", "id"]].itertuples(index=False, name=None): + universe_digest.update(str(kind).encode()) + universe_digest.update(b"\0") + universe_digest.update(str(node_id).encode()) + universe_digest.update(b"\n") + manifest = { + "version": 1, + "entity_type": entity_type, + "sources": _component_node_universe_sources(data_dir, entity_type), + "cache_size": cache_path.stat().st_size, + "universe_hash": universe_digest.hexdigest(), + **counts, + } + temporary_manifest = manifest_path.with_suffix(".tmp.json") + temporary_manifest.write_text(json.dumps(manifest, indent=2, sort_keys=True) + "\n") + temporary_manifest.replace(manifest_path) + return {"status": "complete", **manifest} + + +def component_node_universe( + *, + data_dir: Path, + metric: str, + entity_type: ClusterEntity = "ligand", +) -> tuple[list[str], set[str] | None]: + if entity_type == "interface": + if metric not in INTERFACE_CLUSTER_METRICS: + raise ValueError(f"unsupported interface clustering metric: {metric}") + cached = _cached_component_node_universe(data_dir, entity_type=entity_type) + if cached is not None: + cached_nodes, systems = cached + is_side = metric == "interface_side_qcov" + side_nodes = [node for node in cached_nodes if "::side=" in node] + return ( + side_nodes + if is_side + else [node for node in cached_nodes if "::side=" not in node], + systems, + ) + if metric == "interface_side_qcov": + source = data_dir / INTERFACE_HALF_REPRESENTATIVES + column = "half_interface_id" + else: + source = data_dir / INTERFACE_REPRESENTATIVES + column = "representative_system_id" + nodes = sorted( + set(pd.read_parquet(source, columns=[column])[column].dropna().astype(str)) + ) + return nodes, None + if is_chemical_cluster_metric(metric): + # Chemical metrics share the ECFP4 file's ligand_smiles_id node universe. + nodes = ( + pd.read_parquet( + data_dir / "fingerprints" / "ligands_per_smiles.parquet", + columns=["ligand_smiles_id"], + )["ligand_smiles_id"] + .astype(str) + .tolist() + ) + return sorted(set(nodes)), None + cached = _cached_component_node_universe(data_dir, entity_type=entity_type) + if cached is not None: + return cached + annotation = _eligible_annotation(data_dir) + systems = set(annotation["system_id"].dropna().astype(str)) + node_set = set( + annotation.loc[annotation["ligand_is_proper"], "ligand_id"].dropna().astype(str) + ) + return sorted(node_set), systems + + +def component_reduction_dir( + *, + data_dir: Path, + metric: str, + source_path: Path, + entity_type: ClusterEntity = "ligand", +) -> Path: + """Return a stable local reduction path without embedding an absolute root.""" + try: + source_name = source_path.resolve().relative_to(data_dir.resolve()).as_posix() + except ValueError: + source_name = source_path.name + source_key = hashlib.sha256(source_name.encode()).hexdigest()[:16] + return ( + _cluster_root(data_dir, entity_type) + / "reductions" + / f"metric={metric}" + / f"source={source_key}" + ) + + +def directed_cover_reduction_dir( + *, + data_dir: Path, + metric: str, + source_path: Path, + entity_type: ClusterEntity = "ligand", +) -> Path: + """Return the reduction path for any-direction cover connectivity.""" + try: + source_name = source_path.resolve().relative_to(data_dir.resolve()).as_posix() + except ValueError: + source_name = source_path.name + source_key = hashlib.sha256(source_name.encode()).hexdigest()[:16] + return ( + _sampling_root(data_dir, entity_type) + / "directed_set_cover" + / "reductions" + / f"metric={metric}" + / f"source={source_key}" + ) + + +def _directed_cover_connectivity_thresholds( + thresholds: Sequence[int], +) -> list[int]: + """Include the threshold-50 graph needed by stricter cover passes.""" + result = set(thresholds) + if any(threshold > 50 for threshold in result): + result.add(50) + return sorted(result, reverse=True) + + +def _iter_directed_cover_edge_batches( + *, source_path: Path, batch_size: int = 250_000 +) -> Iterable[pd.DataFrame]: + """Read maximum-direction edges for directed-cover weak connectivity.""" + parquet = pq.ParquetFile(source_path) + columns = ["query_node", "target_node", "maximum_similarity"] + missing = sorted(set(columns).difference(parquet.schema.names)) + if missing: + raise ValueError( + f"directed-cover score shard {source_path} is missing {missing}" + ) + for batch in parquet.iter_batches(batch_size=batch_size, columns=columns): + frame = batch.to_pandas().rename(columns={"maximum_similarity": "similarity"}) + if not frame.empty: + yield frame[SYMMETRIC_EDGE_COLUMNS] + + +def make_directed_cover_component_reduction( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + source_path: Path, + batch_size: int = 250_000, + forest_fan_in: int = 8, + force_update: bool = False, + read_path: Path | None = None, + all_nodes: Sequence[str] | None = None, + eligible_systems: set[str] | None = None, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any]: + """Reduce one shard by edges present in either score direction.""" + if all_nodes is None: + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + else: + nodes = sorted(set(map(str, all_nodes))) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + return write_component_reduction_shard( + edge_batches=_iter_directed_cover_edge_batches( + source_path=read_path or source_path, + batch_size=batch_size, + ), + all_nodes=nodes, + thresholds=_directed_cover_connectivity_thresholds(thresholds), + source_path=source_path, + output_dir=directed_cover_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source_path, + entity_type=entity_type, + ), + forest_fan_in=forest_fan_in, + force_update=force_update, + selection_hash=selection_hash, + ) + + +def merge_directed_cover_component_reductions( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + forest_fan_in: int = 8, + parquet_batch_size: int = 250_000, + entity_type: ClusterEntity = "ligand", +) -> dict[int, pd.DataFrame]: + """Merge exact weak components used to bound directed set cover.""" + thresholds = _directed_cover_connectivity_thresholds(thresholds) + sources = component_score_sources( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + labels = merge_component_reduction_shards( + reduction_dirs=[ + directed_cover_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source, + entity_type=entity_type, + ) + for source in sources + ], + all_nodes=nodes, + thresholds=thresholds, + forest_fan_in=forest_fan_in, + parquet_batch_size=parquet_batch_size, + selection_hash=selection_hash, + )[False] + for threshold, label_frame in labels.items(): + output = ( + _sampling_root(data_dir, entity_type) + / "directed_set_cover" + / "reductions" + / f"metric={metric}" + / "labels" + / f"threshold={threshold}.parquet" + ) + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.parquet") + label_frame.rename( + columns={"ligand_id": _cluster_node_column(entity_type)} + ).to_parquet(temporary, index=False, compression="zstd") + temporary.replace(output) + return labels + + +def score_component_reduction_is_complete( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + source_path: Path, + all_nodes: Sequence[str] | None = None, + eligible_systems: set[str] | None = None, + entity_type: ClusterEntity = "ligand", +) -> bool: + """Return whether one source/metric reduction matches all current inputs.""" + if all_nodes is None: + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + else: + nodes = sorted(set(map(str, all_nodes))) + node_hash = _component_node_hash(nodes) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + return ( + _completed_component_reduction( + output_dir=component_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source_path, + entity_type=entity_type, + ), + source_signature=_component_source_signature(source_path), + node_hash=node_hash, + selection_hash=selection_hash, + thresholds=sorted(set(thresholds), reverse=True), + ) + is not None + ) + + +def directed_cover_component_reduction_is_complete( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + source_path: Path, + all_nodes: Sequence[str] | None = None, + eligible_systems: set[str] | None = None, + entity_type: ClusterEntity = "ligand", +) -> bool: + """Return whether one any-direction connectivity reduction is current.""" + if all_nodes is None: + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + else: + nodes = sorted(set(map(str, all_nodes))) + node_hash = _component_node_hash(nodes) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + return ( + _completed_component_reduction( + output_dir=directed_cover_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source_path, + entity_type=entity_type, + ), + source_signature=_component_source_signature(source_path), + node_hash=node_hash, + selection_hash=selection_hash, + thresholds=_directed_cover_connectivity_thresholds(thresholds), + ) + is not None + ) + + +def make_score_component_reduction( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + source_path: Path, + batch_size: int = 250_000, + forest_fan_in: int = 8, + force_update: bool = False, + read_path: Path | None = None, + all_nodes: Sequence[str] | None = None, + eligible_systems: set[str] | None = None, + entity_type: ClusterEntity = "ligand", +) -> dict[str, Any]: + """Map one final score shard into resumable component reductions.""" + if all_nodes is None: + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + else: + nodes = sorted(set(map(str, all_nodes))) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + return write_component_reduction_shard( + edge_batches=iter_component_score_batches( + source_path=read_path or source_path, + metric=metric, + batch_size=batch_size, + eligible_systems=eligible_systems, + ), + all_nodes=nodes, + thresholds=thresholds, + source_path=source_path, + output_dir=component_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source_path, + entity_type=entity_type, + ), + forest_fan_in=forest_fan_in, + force_update=force_update, + selection_hash=selection_hash, + ) + + +def merge_score_component_reductions( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + forest_fan_in: int = 8, + parquet_batch_size: int = 250_000, + entity_type: ClusterEntity = "ligand", +) -> dict[bool, dict[int, pd.DataFrame]]: + """Reduce reciprocal-minimum shards into internal connectivity labels.""" + started = time() + sources = component_score_sources( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + if not sources: + raise FileNotFoundError(f"no component score sources found for {metric}") + nodes, eligible_systems = component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + selection_hash = _component_selection_hash( + nodes=nodes, + eligible_systems=eligible_systems, + ) + LOG.info( + "component merge metric=%s: sources=%d nodes=%d thresholds=%s", + metric, + len(sources), + len(nodes), + sorted(set(thresholds), reverse=True), + ) + labels = merge_component_reduction_shards( + reduction_dirs=[ + component_reduction_dir( + data_dir=data_dir, + metric=metric, + source_path=source, + entity_type=entity_type, + ) + for source in sources + ], + all_nodes=nodes, + thresholds=thresholds, + forest_fan_in=forest_fan_in, + parquet_batch_size=parquet_batch_size, + selection_hash=selection_hash, + ) + for directed in COMPONENT_REDUCTION_DIRECTIONS: + for threshold, label_frame in labels[directed].items(): + node_column = _cluster_node_column(entity_type) + internal_frame = label_frame.rename(columns={"ligand_id": node_column}) + internal = ( + _cluster_root(data_dir, entity_type) + / "reductions" + / f"metric={metric}" + / "labels" + / f"directed={str(directed).lower()}" + / f"threshold={threshold}.parquet" + ) + internal.parent.mkdir(exist_ok=True, parents=True) + temporary_internal = internal.with_suffix(".tmp.parquet") + internal_frame.to_parquet( + temporary_internal, + index=False, + compression="zstd", + ) + temporary_internal.replace(internal) + LOG.info( + "component merge metric=%s complete: elapsed_seconds=%.1f", + metric, + time() - started, + ) + return labels + + +def count_crossing_component_edges( + *, + edge_batches: Iterable[pd.DataFrame], + labels_by_threshold: Mapping[int, pd.DataFrame], + query_column: str = "query_node", + target_column: str = "target_node", + similarity_column: str = "similarity", +) -> dict[int, int]: + """Count qualifying edges that cross generated component labels.""" + if not labels_by_threshold: + raise ValueError("component labels are required for validation") + label_maps: dict[int, dict[str, str]] = {} + for threshold, labels in labels_by_threshold.items(): + missing = sorted({"ligand_id", "label"}.difference(labels.columns)) + if missing: + raise ValueError(f"component labels are missing columns {missing}") + if labels["ligand_id"].duplicated().any(): + raise ValueError(f"component labels at {threshold} contain duplicate nodes") + label_maps[threshold] = dict( + zip(labels["ligand_id"].astype(str), labels["label"].astype(str)) + ) + crossings = dict.fromkeys(label_maps, 0) + required = {query_column, target_column, similarity_column} + for batch in edge_batches: + missing = sorted(required.difference(batch.columns)) + if missing: + raise ValueError(f"component edge batch is missing columns {missing}") + if batch.empty: + continue + values = batch[[query_column, target_column, similarity_column]].dropna() + similarities = pd.to_numeric(values[similarity_column], errors="coerce") + for threshold, labels in label_maps.items(): + qualifies = similarities >= threshold + if not qualifies.any(): + continue + query_labels = values.loc[qualifies, query_column].astype(str).map(labels) + target_labels = values.loc[qualifies, target_column].astype(str).map(labels) + eligible = query_labels.notna() & target_labels.notna() + crossings[threshold] += int( + (query_labels.loc[eligible] != target_labels.loc[eligible]).sum() + ) + return crossings + + +def _eligible_annotation(data_dir: Path) -> pd.DataFrame: + columns = [ + "system_id", + "ligand_id", + "system_type", + "ligand_is_proper", + ] + annotation = pd.read_parquet( + data_dir / "index" / "annotation_table.parquet", + columns=columns, + ) + return annotation[ + (annotation["system_type"] == "holo") + & annotation["ligand_is_proper"].fillna(False).astype(bool) + ] + + +def _greedy_set_cover( + graph: nk.graph.Graph, + nodes: Sequence[str], +) -> list[tuple[str, list[str]]]: + """Partition a threshold graph by greedy cover and best-representative assignment. + + The first pass repeatedly selects the candidate whose closed neighborhood + covers the most uncovered nodes, with stable node ID as the tie-break. The + selected representatives stay fixed; every other node is then assigned to + the connected representative with its highest edge weight. Consequently + every member has a direct threshold-qualified edge to its representative. + """ + if graph.isDirected(): + raise ValueError("set covering requires an undirected graph") + if not graph.isWeighted(): + raise ValueError("set covering requires edge weights") + if graph.numberOfNodes() != len(nodes): + raise ValueError("graph node count does not match ligand IDs") + size = len(nodes) + uncovered = set(range(size)) + centroids: list[int] = [] + selected: set[int] = set() + heap = [(-(graph.degree(node) + 1), str(nodes[node]), node) for node in range(size)] + heapq.heapify(heap) + while uncovered: + while heap: + negative_count, node_id, centroid = heapq.heappop(heap) + if centroid in selected: + continue + covered = {centroid} if centroid in uncovered else set() + covered.update( + int(neighbor) + for neighbor in graph.iterNeighbors(centroid) + if int(neighbor) in uncovered + ) + actual_count = len(covered) + if actual_count == -negative_count: + break + if actual_count: + heapq.heappush( + heap, + (-actual_count, node_id, centroid), + ) + else: + raise RuntimeError("greedy set cover left nodes uncovered") + selected.add(centroid) + centroids.append(centroid) + uncovered.difference_update(covered) + if len(centroids) % 100_000 == 0: + LOG.info( + "set-cover progress: nodes=%d representatives=%d covered=%d " + "uncovered=%d", + len(nodes), + len(centroids), + len(nodes) - len(uncovered), + len(uncovered), + ) + + centroid_set = set(centroids) + groups: dict[int, list[str]] = {centroid: [] for centroid in centroids} + for node, ligand_id in enumerate(nodes): + if node in centroid_set: + representative = node + else: + candidates = [ + int(neighbor) + for neighbor in graph.iterNeighbors(node) + if int(neighbor) in centroid_set + ] + if not candidates: + raise RuntimeError( + f"greedy cover left {ligand_id} without a connected centroid" + ) + representative = min( + candidates, + key=lambda centroid: ( + -float(graph.weight(node, centroid)), + str(nodes[centroid]), + ), + ) + groups[representative].append(str(ligand_id)) + return [(str(nodes[centroid]), groups[centroid]) for centroid in centroids] + + +@dataclass(frozen=True) +class _RepresentativeSelection: + representative: int + order: int + threshold: int | None + marginal_gain: int + + +@dataclass(frozen=True) +class _RepresentativeAssignment: + query: int + representative: int + similarity: float + threshold: int | None + + +def _selection_mask( + values: NDArray[np.bool_] | None, + *, + size: int, + name: str, +) -> NDArray[np.bool_]: + if values is None: + return np.ones(size, dtype=bool) + result = np.asarray(values, dtype=bool) + if result.shape != (size,): + raise ValueError(f"{name} must have shape ({size},), got {result.shape}") + return result.copy() + + +def _incoming_cover( + graph: nk.graph.Graph, + representative: int, + *, + minimum_weight: float, + uncovered: NDArray[np.bool_], +) -> NDArray[np.int64]: + covered = [representative] if uncovered[representative] else [] + covered.extend( + int(query) + for query in graph.iterInNeighbors(representative) + if int(query) != representative + and uncovered[int(query)] + and float(graph.weight(int(query), representative)) >= minimum_weight + ) + return np.asarray(covered, dtype=np.int64) + + +def _greedy_directed_set_cover( + graph: nk.graph.Graph, + nodes: Sequence[str], + *, + primary_threshold: int, + fallback_threshold: int = 50, + fallback_graph: nk.graph.Graph | None = None, + candidate_mask: NDArray[np.bool_] | None = None, + target_mask: NDArray[np.bool_] | None = None, + initial_primary_gains: NDArray[np.integer[Any]] | None = None, + initial_fallback_gains: NDArray[np.integer[Any]] | None = None, +) -> tuple[list[_RepresentativeSelection], list[_RepresentativeAssignment]]: + """Select representatives by residual gain at two directed thresholds. + + An edge ``query -> representative`` means that selecting the target covers + the query. At each threshold, the candidate covering the most uncovered + queries is selected, with stable node ID as the only tie-break. Existing + representatives are expanded when the threshold drops. Any target still + uncovered after the fallback pass represents itself. + """ + if not graph.isDirected() or not graph.isWeighted(): + raise ValueError("directed representative covering requires a weighted graph") + if graph.numberOfNodes() != len(nodes): + raise ValueError("graph node count does not match ligand IDs") + if fallback_graph is None: + fallback_graph = graph + if not fallback_graph.isDirected() or not fallback_graph.isWeighted(): + raise ValueError("fallback covering requires a weighted directed graph") + if fallback_graph.numberOfNodes() != len(nodes): + raise ValueError("fallback graph node count does not match ligand IDs") + if not 0 <= fallback_threshold <= primary_threshold <= 100: + raise ValueError( + "representative thresholds must satisfy " + "0 <= fallback_threshold <= primary_threshold <= 100" + ) + size = len(nodes) + candidates = _selection_mask( + candidate_mask, + size=size, + name="candidate_mask", + ) + targets = _selection_mask(target_mask, size=size, name="target_mask") + + primary_weight = primary_threshold / 100.0 + fallback_weight = fallback_threshold / 100.0 + uncovered = targets.copy() + selected = np.zeros(size, dtype=bool) + + def make_heap( + active_graph: nk.graph.Graph, + minimum_weight: float, + heap_candidates: NDArray[np.bool_], + initial_gains: NDArray[np.integer[Any]] | None, + ) -> tuple[list[tuple[int, str, int, int]], NDArray[np.int64], NDArray[np.int64]]: + if initial_gains is None: + gains = np.zeros(size, dtype=np.int64) + for node in (int(index) for index in np.flatnonzero(heap_candidates)): + gains[node] = len( + _incoming_cover( + active_graph, + node, + minimum_weight=minimum_weight, + uncovered=targets, + ) + ) + else: + gains = np.asarray(initial_gains, dtype=np.int64).copy() + if gains.shape != (size,): + raise ValueError(f"initial gains must have shape ({size},)") + + # Initial counts include every target. Remove those already covered by + # a stricter pass before constructing the fallback heap. + for query in (int(index) for index in np.flatnonzero(targets & ~uncovered)): + if heap_candidates[query]: + gains[query] -= 1 + for target in active_graph.iterNeighbors(query): + candidate = int(target) + if ( + candidate != query + and heap_candidates[candidate] + and float(active_graph.weight(query, candidate)) >= minimum_weight + ): + gains[candidate] -= 1 + + versions = np.zeros(size, dtype=np.int64) + heap = [ + (-int(gains[node]), str(nodes[node]), node, 0) + for node in (int(index) for index in np.flatnonzero(heap_candidates)) + ] + heapq.heapify(heap) + return heap, gains, versions + + selections: list[_RepresentativeSelection] = [] + + def select_from_heap( + *, + active_graph: nk.graph.Graph, + minimum_weight: float, + selection_threshold: int, + initial_gains: NDArray[np.integer[Any]] | None, + ) -> None: + heap_candidates = candidates & ~selected + heap, gains, versions = make_heap( + active_graph, + minimum_weight, + heap_candidates, + initial_gains, + ) + while uncovered.any(): + while heap: + negative_gain, _, representative, version = heapq.heappop(heap) + if selected[representative] or version != versions[representative]: + continue + newly_covered = _incoming_cover( + active_graph, + representative, + minimum_weight=minimum_weight, + uncovered=uncovered, + ) + if len(newly_covered) != -negative_gain: + raise RuntimeError("directed-cover residual gains are inconsistent") + if np.any(newly_covered != representative): + break + else: + return + selected[representative] = True + uncovered[newly_covered] = False + selections.append( + _RepresentativeSelection( + representative=representative, + order=len(selections), + threshold=selection_threshold, + marginal_gain=len(newly_covered), + ) + ) + touched: set[int] = set() + for query in newly_covered: + query = int(query) + if heap_candidates[query] and not selected[query]: + gains[query] -= 1 + touched.add(query) + for target in active_graph.iterNeighbors(query): + candidate = int(target) + if ( + candidate != query + and heap_candidates[candidate] + and not selected[candidate] + and float(active_graph.weight(query, candidate)) + >= minimum_weight + ): + gains[candidate] -= 1 + touched.add(candidate) + for candidate in touched: + versions[candidate] += 1 + heapq.heappush( + heap, + ( + -int(gains[candidate]), + str(nodes[candidate]), + candidate, + int(versions[candidate]), + ), + ) + if len(selections) % 100_000 == 0: + LOG.info( + "directed representative cover progress: nodes=%d " + "selected=%d covered=%d uncovered=%d", + size, + len(selections), + int(targets.sum() - uncovered.sum()), + int(uncovered.sum()), + ) + + select_from_heap( + active_graph=graph, + minimum_weight=primary_weight, + selection_threshold=primary_threshold, + initial_gains=initial_primary_gains, + ) + + if fallback_threshold < primary_threshold and uncovered.any(): + # Representatives selected from stricter edges remain valid choices. + # Before adding any new representative, let them cover all remaining + # queries that reach them at the fallback threshold. + for representative_index in np.flatnonzero(selected): + representative = int(representative_index) + newly_covered = _incoming_cover( + fallback_graph, + int(representative), + minimum_weight=fallback_weight, + uncovered=uncovered, + ) + uncovered[newly_covered] = False + select_from_heap( + active_graph=fallback_graph, + minimum_weight=fallback_weight, + selection_threshold=fallback_threshold, + initial_gains=initial_fallback_gains, + ) + + remaining = sorted( + (int(index) for index in np.flatnonzero(uncovered)), + key=lambda node: str(nodes[node]), + ) + for representative in remaining: + selected[representative] = True + uncovered[representative] = False + selections.append( + _RepresentativeSelection( + representative=representative, + order=len(selections), + threshold=None, + marginal_gain=1, + ) + ) + + selection_by_node = { + selection.representative: selection for selection in selections + } + assignments: list[_RepresentativeAssignment] = [] + for query in (int(index) for index in np.flatnonzero(targets)): + if query in selection_by_node: + representative = query + similarity = 100.0 + assignment_threshold = primary_threshold + else: + strict: list[int] = [] + for target in graph.iterNeighbors(query): + representative = int(target) + if ( + representative in selection_by_node + and float(graph.weight(query, representative)) >= primary_weight + ): + strict.append(representative) + options = strict + assignment_threshold = primary_threshold + if not options and fallback_threshold < primary_threshold: + options = [] + for target in fallback_graph.iterNeighbors(query): + representative = int(target) + if ( + representative in selection_by_node + and float(fallback_graph.weight(query, representative)) + >= fallback_weight + ): + options.append(representative) + assignment_threshold = fallback_threshold + if not options: + raise RuntimeError( + f"directed cover left {nodes[query]} without a representative" + ) + representative = min( + options, + key=lambda candidate: ( + -float( + ( + graph + if assignment_threshold == primary_threshold + else fallback_graph + ).weight(query, candidate) + ), + str(nodes[candidate]), + ), + ) + assignment_graph = ( + graph if assignment_threshold == primary_threshold else fallback_graph + ) + similarity = 100.0 * float(assignment_graph.weight(query, representative)) + assignments.append( + _RepresentativeAssignment( + query=query, + representative=representative, + similarity=similarity, + threshold=assignment_threshold, + ) + ) + return selections, assignments + + +@dataclass(frozen=True) +class _IncomingEdgeIndex: + """Compact target-indexed directed edges.""" + + offsets: NDArray[np.int64] + queries: NDArray[np.uint32] + similarities: NDArray[np.uint8] + + @property + def size(self) -> int: + return len(self.offsets) - 1 + + def incoming( + self, + representative: int, + threshold: int, + uncovered: NDArray[np.bool_], + ) -> NDArray[np.int64]: + start = int(self.offsets[representative]) + end = int(self.offsets[representative + 1]) + queries = self.queries[start:end] + similarities = self.similarities[start:end] + keep = ( + (queries != representative) + & (similarities >= threshold) + & uncovered[queries] + ) + covered = queries[keep].astype(np.int64, copy=False) + if uncovered[representative]: + covered = np.concatenate( + (np.asarray([representative], dtype=np.int64), covered) + ) + return cast(NDArray[np.int64], covered) + + +def _greedy_indexed_directed_set_cover( + index: _IncomingEdgeIndex, + nodes: Sequence[str], + *, + primary_threshold: int, + fallback_threshold: int, + primary_gains: NDArray[np.integer[Any]], + fallback_gains: NDArray[np.integer[Any]], + components: NDArray[np.integer[Any]] | None = None, + outgoing_index: _IncomingEdgeIndex, +) -> tuple[ + list[_RepresentativeSelection], + NDArray[np.int64], + NDArray[np.float32], + NDArray[np.int16], +]: + """Run the directed cover without keeping a full graph in memory.""" + from plinder.data._cover import decrement_gains + + size = len(nodes) + if index.size != size: + raise ValueError("edge index does not match the node universe") + uncovered = np.ones(size, dtype=bool) + selected = np.zeros(size, dtype=bool) + selections: list[_RepresentativeSelection] = [] + primary_gains = cast(NDArray[np.int64], primary_gains.astype(np.int64, copy=True)) + fallback_gains = cast(NDArray[np.int64], fallback_gains.astype(np.int64, copy=True)) + + def cover(queries: NDArray[np.int64]) -> None: + uncovered[queries] = False + decrement_gains( + queries, + outgoing_index.offsets, + outgoing_index.queries, + outgoing_index.similarities, + primary_threshold, + fallback_threshold, + primary_gains, + fallback_gains, + ) + + def select( + threshold: int, + gains: NDArray[np.integer[Any]], + component_nodes: NDArray[np.int64], + remaining: int, + ) -> int: + heap = [ + (-int(gains[node]), str(nodes[node]), int(node)) + for node in component_nodes + if not selected[node] + ] + heapq.heapify(heap) + while heap and remaining: + negative_gain, node_id, representative = heapq.heappop(heap) + if selected[representative]: + continue + gain = int(gains[representative]) + if gain != -negative_gain: + heapq.heappush(heap, (-gain, node_id, representative)) + continue + if gain == 0 or (gain == 1 and uncovered[representative]): + continue + newly_covered = index.incoming( + representative, + threshold, + uncovered, + ) + if not np.any(newly_covered != representative): + continue + selected[representative] = True + cover(newly_covered) + remaining -= gain + selections.append( + _RepresentativeSelection( + representative=representative, + order=len(selections), + threshold=threshold, + marginal_gain=gain, + ) + ) + return remaining + + # Components are defined at the fallback threshold, so neither pass can + # cover another component. Keep the shared edge index and bound heap work. + if components is None: + groups = [np.arange(size, dtype=np.int64)] + else: + order = np.argsort(components, kind="stable") + boundaries = np.flatnonzero(np.diff(components[order])) + 1 + groups = np.split(order, boundaries) + for component_nodes in groups: + selection_start = len(selections) + remaining = select( + primary_threshold, primary_gains, component_nodes, len(component_nodes) + ) + if fallback_threshold < primary_threshold and remaining: + for selection in selections[selection_start:]: + newly_covered = index.incoming( + selection.representative, fallback_threshold, uncovered + ) + cover(newly_covered) + remaining -= len(newly_covered) + if remaining: + select(fallback_threshold, fallback_gains, component_nodes, remaining) + for representative in sorted( + (int(node) for node in component_nodes if uncovered[node]), + key=lambda node: str(nodes[node]), + ): + selected[representative] = True + uncovered[representative] = False + selections.append( + _RepresentativeSelection( + representative=representative, + order=len(selections), + threshold=None, + marginal_gain=1, + ) + ) + + representatives = np.asarray( + [selection.representative for selection in selections], dtype=np.int64 + ) + best_representative = np.full(size, -1, dtype=np.int64) + best_similarity = np.full(size, -1, dtype=np.float32) + assignment_threshold = np.full(size, primary_threshold, dtype=np.int16) + best_representative[representatives] = representatives + best_similarity[representatives] = 100.0 + + def assign(threshold: int, only_unassigned: bool) -> None: + for representative_index in representatives: + representative = int(representative_index) + start = int(index.offsets[representative]) + end = int(index.offsets[representative + 1]) + queries = index.queries[start:end] + similarities = index.similarities[start:end] + keep = ( + (queries != representative) + & (similarities >= threshold) + & ~selected[queries] + ) + if only_unassigned: + keep &= best_representative[queries] < 0 + queries = queries[keep] + similarities = similarities[keep] + current_representatives = best_representative[queries] + better = similarities > best_similarity[queries] + tied = (similarities == best_similarity[queries]) & ( + (current_representatives < 0) + | (representative < current_representatives) + ) + update = better | tied + queries = queries[update] + best_representative[queries] = representative + best_similarity[queries] = similarities[update] + assignment_threshold[queries] = threshold + + assign(primary_threshold, only_unassigned=False) + if fallback_threshold < primary_threshold: + assign(fallback_threshold, only_unassigned=True) + if np.any(best_representative < 0): + raise RuntimeError("directed cover left nodes without a representative") + return selections, best_representative, best_similarity, assignment_threshold + + +def _greedy_directed_centroid_cover( + graph: nk.graph.Graph, + nodes: Sequence[str], +) -> list[tuple[str, str, float, int, float]]: + """Compatibility wrapper for a full node-level directed cover.""" + selections, assignments = _greedy_directed_set_cover( + graph, + nodes, + primary_threshold=0, + fallback_threshold=0, + ) + del selections + target_mask = np.ones(len(nodes), dtype=bool) + coverage_counts = [ + len( + _incoming_cover( + graph, + node, + minimum_weight=0.0, + uncovered=target_mask, + ) + ) + for node in range(len(nodes)) + ] + return [ + ( + str(nodes[assignment.query]), + str(nodes[assignment.representative]), + assignment.similarity, + coverage_counts[assignment.query], + coverage_counts[assignment.query] / len(nodes), + ) + for assignment in assignments + ] + + +def _expand_fingerprint_cover( + *, data_dir: Path, assignments: pd.DataFrame +) -> pd.DataFrame: + """Expand SMILES-node assignments to ligand IDs and concrete centroids.""" + ligands_per_smiles = pd.read_parquet( + data_dir / "fingerprints/ligands_per_smiles.parquet", + columns=["ligand_rdkit_canonical_smiles", "ligand_smiles_id"], + ) + annotation = pd.read_parquet( + data_dir / "index/annotation_table.parquet", + columns=[ + "ligand_id", + "ligand_smiles", + "ligand_is_proper", + ], + filters=[("ligand_is_proper", "==", True)], + ) + smiles_to_id = dict( + zip( + ligands_per_smiles["ligand_rdkit_canonical_smiles"], + ligands_per_smiles["ligand_smiles_id"].astype(str), + ) + ) + annotation["node"] = annotation["ligand_smiles"].map(smiles_to_id) + annotation.dropna(subset=["node"], inplace=True) + ligands_by_node = { + str(node): tuple(sorted(set(group["ligand_id"].astype(str)))) + for node, group in annotation.groupby("node", sort=False) + } + representative_by_node = { + str(node): min(group["ligand_id"].astype(str)) + for node, group in annotation.groupby("node", sort=False) + } + expanded = assignments.copy() + expanded["ligand_id"] = expanded["ligand_id"].map(ligands_by_node) + expanded["centroid_ligand_id"] = expanded["centroid_node"].map( + representative_by_node + ) + return ( + expanded.dropna(subset=["ligand_id", "centroid_ligand_id"]) + .explode("ligand_id") + .reset_index(drop=True) + ) + + +def directed_set_cover_is_complete( + path: Path, + *, + entity_type: ClusterEntity = "ligand", +) -> bool: + """Return whether a cached directed-cover artifact has the current schema.""" + centroid_column = ( + "centroid_ligand_id" if entity_type == "ligand" else "centroid_system_id" + ) + required_columns = { + _cluster_node_column(entity_type), + centroid_column, + "similarity_to_centroid", + "coverage_count", + "coverage_fraction", + "representative_selection_order", + "representative_selection_threshold", + "representative_marginal_gain", + "assignment_threshold", + "label", + "metric", + "threshold", + "directed", + } + try: + return path.is_file() and required_columns.issubset(pq.read_schema(path).names) + except (OSError, ValueError): + return False + + +def set_cover_is_complete(path: Path) -> bool: + """Return whether a cached ligand-Tanimoto cover has the current schema.""" + required_columns = { + "ligand_id", + "centroid_ligand_id", + "label", + "metric", + "cluster", + "threshold", + "directed", + } + try: + return path.is_file() and required_columns.issubset(pq.read_schema(path).names) + except (OSError, ValueError): + return False + + +def _directed_cover_labels( + *, + data_dir: Path, + metric: str, + threshold: int, + entity_type: ClusterEntity = "ligand", +) -> pd.DataFrame: + """Load node labels and compact indices for one connectivity threshold.""" + node_column = _cluster_node_column(entity_type) + path = ( + _sampling_root(data_dir, entity_type) + / "directed_set_cover" + / "reductions" + / f"metric={metric}" + / "labels" + / f"threshold={threshold}.parquet" + ) + if not path.is_file(): + raise FileNotFoundError( + f"directed-cover connectivity must be merged before covering: {path}" + ) + labels = pd.read_parquet(path, columns=[node_column, "label"]) + labels[node_column] = labels[node_column].astype(str) + labels["label"] = labels["label"].astype(str) + labels["component"] = pd.factorize(labels["label"], sort=False)[0].astype(np.uint32) + labels = labels.sort_values(["component", node_column], kind="stable").reset_index( + drop=True + ) + labels["component_node"] = ( + labels.groupby("component", sort=False).cumcount().astype(np.uint32) + ) + return labels + + +def _stage_directed_cover_edges( + *, + data_dir: Path, + metric: str, + threshold: int, + staged_edges: Path, + incoming_counts_path: Path, + temporary_root: Path, + threads: int, + entity_type: ClusterEntity, +) -> int: + """Write one target-sorted directed edge stream in a short-lived process.""" + node_column = _cluster_node_column(entity_type) + labels = _directed_cover_labels( + data_dir=data_dir, + metric=metric, + threshold=threshold, + entity_type=entity_type, + ) + labels["graph_node"] = np.arange(len(labels), dtype=np.uint32) + sources = component_score_sources( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + import duckdb + + connection = duckdb.connect() + _set_slurm_memory_limit(connection, 4) + connection.sql(f"SET threads={threads}") + connection.sql("SET preserve_insertion_order=false") + temporary_root.mkdir(exist_ok=True, parents=True) + escaped_temporary_root = temporary_root.as_posix().replace("'", "''") + connection.sql(f"SET temp_directory='{escaped_temporary_root}'") + connection.register( + "component_labels", + labels[[node_column, "graph_node"]], + ) + paths_sql = ", ".join( + f"'{path.as_posix().replace(chr(39), chr(39) * 2)}'" for path in sources + ) + query = dedent( + f""" + WITH directed_edges AS ( + SELECT + cast(query_node AS VARCHAR) AS query_node, + cast(target_node AS VARCHAR) AS target_node, + forward_similarity::DOUBLE AS similarity + FROM read_parquet([{paths_sql}]) + WHERE forward_similarity >= {threshold} + UNION ALL + SELECT + cast(target_node AS VARCHAR) AS query_node, + cast(query_node AS VARCHAR) AS target_node, + reverse_similarity::DOUBLE AS similarity + FROM read_parquet([{paths_sql}]) + WHERE reverse_similarity >= {threshold} + ), labeled AS ( + SELECT + query_labels.graph_node::UINTEGER AS query_node, + target_labels.graph_node::UINTEGER AS target_node, + CAST(round(directed_edges.similarity) AS UTINYINT) AS similarity + FROM directed_edges + INNER JOIN component_labels AS query_labels + ON directed_edges.query_node = query_labels.{node_column} + INNER JOIN component_labels AS target_labels + ON directed_edges.target_node = target_labels.{node_column} + ) + SELECT + query_node, + target_node, + similarity + FROM labeled + ORDER BY target_node, query_node + """ + ) + LOG.info( + "directed cover edge query start: metric=%s threshold=%d " + "sources=%d nodes=%d components=%d", + metric, + threshold, + len(sources), + len(labels), + labels["component"].nunique(), + ) + staged_edges.unlink(missing_ok=True) + incoming_counts_path.unlink(missing_ok=True) + staged_rows = 0 + incoming_counts = np.zeros(len(labels), dtype=np.int64) + stage_started = time() + try: + escaped_staged_edges = staged_edges.as_posix().replace("'", "''") + connection.execute( + f"COPY ({query}) TO '{escaped_staged_edges}' " + "(FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 2000000)" + ) + previous_target = -1 + for batch_index, batch in enumerate( + pq.ParquetFile(staged_edges).iter_batches( + batch_size=2_000_000, columns=["target_node"] + ), + start=1, + ): + targets = batch.column(0).to_numpy(zero_copy_only=False) + if len(targets) and ( + int(targets[0]) < previous_target or np.any(targets[1:] < targets[:-1]) + ): + raise ValueError("directed-cover edges are not target-sorted") + if len(targets): + previous_target = int(targets[-1]) + staged_rows += len(targets) + incoming_counts += np.bincount(targets, minlength=len(labels)) + if batch_index % 5 == 0: + elapsed = time() - stage_started + LOG.info( + "directed cover edge staging progress: metric=%s threshold=%d " + "batches=%d rows=%d rate=%.1f_rows/s elapsed_seconds=%.1f", + metric, + threshold, + batch_index, + staged_rows, + staged_rows / elapsed, + elapsed, + ) + except BaseException: + connection.close() + staged_edges.unlink(missing_ok=True) + incoming_counts_path.unlink(missing_ok=True) + raise + else: + connection.close() + np.save(incoming_counts_path, incoming_counts, allow_pickle=False) + LOG.info( + "directed cover edge staging complete: metric=%s threshold=%d rows=%d " + "size_gb=%.2f elapsed_seconds=%.1f", + metric, + threshold, + staged_rows, + staged_edges.stat().st_size / (1024**3), + time() - stage_started, + ) + return staged_rows + + +def _publish_directed_cover( + *, + data_dir: Path, + metric: str, + threshold: int, + assignments: pd.DataFrame, + started: float, + entity_type: ClusterEntity, +) -> Path: + """Add stable labels and atomically write one directed cover.""" + node_column = _cluster_node_column(entity_type) + output = ( + _sampling_root(data_dir, entity_type) + / "directed_set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + published = assignments + published["coverage_count"] = published["coverage_count"].astype("Int32") + published["coverage_fraction"] = published["coverage_fraction"].astype("Float32") + published["representative_selection_order"] = published[ + "representative_selection_order" + ].astype("Int32") + published["representative_selection_threshold"] = published[ + "representative_selection_threshold" + ].astype("Int16") + published["representative_marginal_gain"] = published[ + "representative_marginal_gain" + ].astype("Int32") + published["assignment_threshold"] = published["assignment_threshold"].astype( + "Int16" + ) + + representatives = published.drop_duplicates("centroid_node").sort_values( + ["fallback_component", "representative_selection_order"], kind="stable" + ) + stable_order = dict( + zip(representatives["centroid_node"], range(len(representatives))) + ) + published["representative_selection_order"] = ( + published["centroid_node"].map(stable_order).astype("Int32") + ) + published.drop(columns="fallback_component", inplace=True) + if is_chemical_cluster_metric(metric): + published = _expand_fingerprint_cover( + data_dir=data_dir, + assignments=published, + ) + else: + published[ + "centroid_ligand_id" if entity_type == "ligand" else "centroid_system_id" + ] = published["centroid_node"] + group_sizes = published.groupby("centroid_node", sort=False).size() + ordered_centroids = sorted( + group_sizes.index.astype(str), + key=lambda centroid: (-int(group_sizes.loc[centroid]), centroid), + ) + published["label"] = published["centroid_node"].map( + {centroid: f"c{index}" for index, centroid in enumerate(ordered_centroids)} + ) + published["metric"] = metric + published["threshold"] = threshold + published["directed"] = True + published.drop(columns=["centroid_node"], inplace=True) + published.sort_values(node_column, inplace=True, kind="stable") + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.parquet") + published.to_parquet(temporary, index=False, compression="zstd") + temporary.replace(output) + LOG.info( + "directed cover complete: metric=%s threshold=%d assignments=%d " + "centroids=%d elapsed_seconds=%.1f", + metric, + threshold, + len(published), + published[ + "centroid_ligand_id" if entity_type == "ligand" else "centroid_system_id" + ].nunique(), + time() - started, + ) + return output + + +def _build_incoming_edge_index( + *, + staged_edges: Path, + incoming_counts_path: Path, + query_index_path: Path, + similarity_index_path: Path, + thresholds: set[int], + node_count: int, + reuse_existing: bool = False, +) -> tuple[_IncomingEdgeIndex, dict[int, NDArray[np.int64]]]: + """Build a compact target-indexed edge store from the staged stream.""" + incoming_counts = np.load(incoming_counts_path, allow_pickle=False) + offsets = np.empty(node_count + 1, dtype=np.int64) + offsets[0] = 0 + np.cumsum(incoming_counts, out=offsets[1:]) + edge_count = int(offsets[-1]) + coverage_counts = { + threshold: np.ones(node_count, dtype=np.int64) for threshold in thresholds + } + if edge_count == 0: + return ( + _IncomingEdgeIndex( + offsets=offsets, + queries=np.empty(0, dtype=np.uint32), + similarities=np.empty(0, dtype=np.uint8), + ), + coverage_counts, + ) + + queries = np.memmap( + query_index_path, + dtype=np.uint32, + mode="r" if reuse_existing else "w+", + shape=(edge_count,), + ) + indexed_similarities = np.memmap( + similarity_index_path, + dtype=np.uint8, + mode="r" if reuse_existing else "w+", + shape=(edge_count,), + ) + streamed_rows = 0 + started = time() + for batch_index, batch in enumerate( + pq.ParquetFile(staged_edges).iter_batches(batch_size=2_000_000), start=1 + ): + frame = batch.to_pandas() + query_nodes = frame["query_node"].to_numpy(dtype=np.uint32, copy=False) + target_nodes = frame["target_node"].to_numpy(dtype=np.uint32, copy=False) + similarities = frame["similarity"].to_numpy(dtype=np.uint8, copy=False) + + end = streamed_rows + len(frame) + if not reuse_existing: + queries[streamed_rows:end] = query_nodes + indexed_similarities[streamed_rows:end] = similarities + + nonself = query_nodes != target_nodes + for threshold, counts in coverage_counts.items(): + selected = nonself & (similarities >= threshold) + if selected.any(): + counts += np.bincount( + target_nodes[selected], + minlength=node_count, + ) + streamed_rows += len(frame) + if batch_index % 25 == 0: + elapsed = time() - started + LOG.info( + "directed cover index progress: rows=%d/%d rate=%.1f_rows/s " + "elapsed_seconds=%.1f", + streamed_rows, + edge_count, + streamed_rows / elapsed, + elapsed, + ) + if streamed_rows != edge_count: + raise ValueError("directed-cover edge index is incomplete") + queries.flush() + indexed_similarities.flush() + return ( + _IncomingEdgeIndex( + offsets=offsets, + queries=queries, + similarities=indexed_similarities, + ), + coverage_counts, + ) + + +def _build_outgoing_edge_index( + index: _IncomingEdgeIndex, + *, + target_index_path: Path, + similarity_index_path: Path, +) -> _IncomingEdgeIndex: + """Transpose once so each covered query decrements its candidates once.""" + from plinder.data._cover import outgoing_counts, transpose_edges + + LOG.info("directed cover reverse index start: edges=%d", len(index.queries)) + offsets = np.empty(index.size + 1, dtype=np.int64) + offsets[0] = 0 + np.cumsum(outgoing_counts(index.queries, index.size), out=offsets[1:]) + if not len(index.queries): + return _IncomingEdgeIndex(offsets, index.queries, index.similarities) + targets = np.memmap( + target_index_path, dtype=np.uint32, mode="w+", shape=index.queries.shape + ) + scores = np.memmap( + similarity_index_path, + dtype=np.uint8, + mode="w+", + shape=index.similarities.shape, + ) + transpose_edges( + index.offsets, index.queries, index.similarities, offsets, targets, scores + ) + targets.flush() + scores.flush() + LOG.info("directed cover reverse index complete") + return _IncomingEdgeIndex(offsets, targets, scores) + + +def make_directed_set_covers( + *, + data_dir: Path, + metric: str, + thresholds: Sequence[int], + skip_existing: bool = False, + scratch_dir: Path | None = None, + threads: int = 1, + entity_type: ClusterEntity = "ligand", + reuse_edge_index: bool = False, +) -> list[Path]: + """Build every requested directed cover from one shared edge stream. + + ``reuse_edge_index`` resumes a prepared index in ``scratch_dir``; it requires + the same score graph, minimum threshold and node ordering. + """ + started = time() + if entity_type == "ligand" and metric in GATED_LIGAND_DIAGNOSTIC_METRICS: + raise ValueError( + f"{metric} cannot be clustered directly; use sucos_shape_pocket_qcov" + ) + if threads < 1: + raise ValueError("directed-cover threads must be positive") + requested = sorted(set(thresholds), reverse=True) + if not requested or any(not 0 <= threshold <= 100 for threshold in requested): + raise ValueError("directed-cover thresholds must be in [0, 100]") + outputs = [ + _sampling_root(data_dir, entity_type) + / "directed_set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + for threshold in requested + ] + pending = [ + threshold + for threshold, output in zip(requested, outputs) + if not ( + skip_existing + and directed_set_cover_is_complete(output, entity_type=entity_type) + ) + ] + if not pending: + return outputs + + fallback_thresholds = {threshold: min(threshold, 50) for threshold in pending} + edge_threshold = min(fallback_thresholds.values()) + labels_by_threshold = { + threshold: _directed_cover_labels( + data_dir=data_dir, + metric=metric, + threshold=threshold, + entity_type=entity_type, + ) + for threshold in sorted(set(fallback_thresholds.values())) + } + base_labels = labels_by_threshold[edge_threshold] + node_column = _cluster_node_column(entity_type) + nodes = base_labels[node_column].tolist() + fallback_lookup: dict[int, pd.Series[Any]] = {} + fallback_sizes: dict[int, pd.Series[Any]] = {} + for threshold, labels in labels_by_threshold.items(): + fallback_lookup[threshold] = labels.set_index(node_column)["component"] + fallback_sizes[threshold] = labels.groupby("component", sort=False).size() + + temporary_root = scratch_dir or data_dir / "scratch/duckdb/directed_set_cover" + temporary_root.mkdir(exist_ok=True, parents=True) + staged_edges = temporary_root / f"{metric}-{edge_threshold}-directed-edges.parquet" + incoming_counts_path = temporary_root / f"{metric}-{edge_threshold}-counts.npy" + query_index_path = temporary_root / f"{metric}-{edge_threshold}-queries.bin" + similarity_index_path = temporary_root / f"{metric}-{edge_threshold}-scores.bin" + target_index_path = temporary_root / f"{metric}-{edge_threshold}-targets.bin" + outgoing_similarity_path = ( + temporary_root / f"{metric}-{edge_threshold}-outgoing-scores.bin" + ) + temporary_paths = [ + staged_edges, + incoming_counts_path, + query_index_path, + similarity_index_path, + target_index_path, + outgoing_similarity_path, + ] + published: list[Path] = [] + try: + if not reuse_edge_index: + with ProcessPoolExecutor( + max_workers=1, + mp_context=get_context("spawn"), + ) as staging_executor: + staging_executor.submit( + _stage_directed_cover_edges, + data_dir=data_dir, + metric=metric, + threshold=edge_threshold, + staged_edges=staged_edges, + incoming_counts_path=incoming_counts_path, + temporary_root=temporary_root, + threads=threads, + entity_type=entity_type, + ).result() + gc.collect() + index, coverage_counts = _build_incoming_edge_index( + staged_edges=staged_edges, + incoming_counts_path=incoming_counts_path, + query_index_path=query_index_path, + similarity_index_path=similarity_index_path, + thresholds=set(pending).union(fallback_thresholds.values()), + node_count=len(nodes), + reuse_existing=reuse_edge_index, + ) + outgoing_index = _build_outgoing_edge_index( + index, + target_index_path=target_index_path, + similarity_index_path=outgoing_similarity_path, + ) + + def build_cover(threshold: int) -> Path: + LOG.info( + "directed cover selection start: metric=%s threshold=%d", + metric, + threshold, + ) + fallback_threshold = fallback_thresholds[threshold] + fallback_components = ( + fallback_lookup[fallback_threshold] + .reindex(nodes) + .to_numpy(dtype=np.uint32) + ) + ( + selections, + representatives, + similarities, + assignment_thresholds, + ) = _greedy_indexed_directed_set_cover( + index, + nodes, + primary_threshold=threshold, + fallback_threshold=fallback_threshold, + primary_gains=coverage_counts[threshold], + fallback_gains=coverage_counts[fallback_threshold], + components=fallback_components, + outgoing_index=outgoing_index, + ) + selection_orders = np.empty(len(nodes), dtype=np.int32) + selection_thresholds = np.empty(len(nodes), dtype=np.int16) + selection_gains = np.empty(len(nodes), dtype=np.int32) + for selection in selections: + representative = selection.representative + selection_orders[representative] = selection.order + selection_thresholds[representative] = ( + -1 if selection.threshold is None else selection.threshold + ) + selection_gains[representative] = selection.marginal_gain + representative_thresholds = pd.Series( + selection_thresholds[representatives], copy=False + ).mask(lambda values: values < 0) + node_values = np.asarray(nodes, dtype=object) + component_sizes = ( + fallback_sizes[fallback_threshold] + .reindex(fallback_components) + .to_numpy(dtype=np.int64) + ) + counts = coverage_counts[threshold] + assignments = pd.DataFrame( + { + node_column: node_values, + "centroid_node": node_values[representatives], + "similarity_to_centroid": similarities, + "coverage_count": counts, + "coverage_fraction": counts / component_sizes, + "representative_selection_order": selection_orders[representatives], + "representative_selection_threshold": representative_thresholds, + "representative_marginal_gain": selection_gains[representatives], + "assignment_threshold": assignment_thresholds, + "fallback_component": fallback_components, + } + ) + return _publish_directed_cover( + data_dir=data_dir, + metric=metric, + threshold=threshold, + assignments=assignments, + started=started, + entity_type=entity_type, + ) + + with ThreadPoolExecutor( + max_workers=min(threads, len(pending)) + ) as cover_executor: + published = list(cover_executor.map(build_cover, pending)) + gc.collect() + finally: + for path in temporary_paths: + path.unlink(missing_ok=True) + return published + + +def make_directed_set_cover( + *, + data_dir: Path, + metric: str, + threshold: int, + skip_existing: bool = False, + scratch_dir: Path | None = None, + threads: int = 1, + entity_type: ClusterEntity = "ligand", +) -> Path: + """Build one directed cover.""" + return make_directed_set_covers( + data_dir=data_dir, + metric=metric, + thresholds=[threshold], + skip_existing=skip_existing, + scratch_dir=scratch_dir, + threads=threads, + entity_type=entity_type, + )[0] + + +def make_set_cover( + *, + data_dir: Path, + metric: str, + threshold: int, + skip_existing_clusters: bool = False, + scratch_dir: Path | None = None, + threads: int = 1, + entity_type: ClusterEntity = "ligand", +) -> Path: + """Build an undirected greedy set cover on reciprocal-minimum edges.""" + started = time() + if entity_type != "ligand" or not is_chemical_cluster_metric(metric): + raise ValueError( + "undirected set cover is supported only for ligand chemical " + "(fingerprint) metrics" + ) + if entity_type == "ligand" and metric in GATED_LIGAND_DIAGNOSTIC_METRICS: + raise ValueError( + f"{metric} is evaluated only for ligand pairs with positive pocket " + "coverage and cannot be clustered directly; use " + "sucos_shape_pocket_qcov" + ) + if threads < 1: + raise ValueError("set-cover threads must be positive") + node_column = _cluster_node_column(entity_type) + output = ( + _sampling_root(data_dir, entity_type) + / "set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + if skip_existing_clusters and set_cover_is_complete(output): + return output + component_path = ( + _cluster_root(data_dir, entity_type) + / "reductions" + / f"metric={metric}" + / "labels" + / "directed=false" + / f"threshold={threshold}.parquet" + ) + if not component_path.is_file(): + raise FileNotFoundError( + "internal connectivity labels must be merged before set cover: " + f"{component_path}" + ) + component_labels = pd.read_parquet(component_path) + component_labels[node_column] = component_labels[node_column].astype(str) + if component_labels[node_column].duplicated().any(): + raise ValueError(f"duplicate node IDs in component labels: {component_path}") + component_labels["label"] = component_labels["label"].astype(str) + component_labels["component"] = pd.factorize(component_labels["label"], sort=False)[ + 0 + ].astype(np.uint32) + component_labels = component_labels.sort_values( + ["component", node_column], kind="stable" + ).reset_index(drop=True) + component_labels["component_node"] = ( + component_labels.groupby("component", sort=False).cumcount().astype(np.uint32) + ) + nodes_by_component = { + int(component): group[node_column].tolist() + for component, group in component_labels.groupby("component", sort=False) + } + component_lookup = component_labels[[node_column, "component", "component_node"]] + sources = component_score_sources( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + if not sources: + raise FileNotFoundError(f"no set-cover score sources found for {metric}") + + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + temporary_root = scratch_dir or data_dir / "scratch" / "duckdb" / "set_cover" + temporary_root.mkdir(exist_ok=True, parents=True) + connection.sql(f"SET temp_directory='{temporary_root.as_posix()}'") + connection.register("component_labels", component_lookup) + paths_sql = ", ".join( + f"'{path.as_posix().replace(chr(39), chr(39) * 2)}'" for path in sources + ) + query = dedent( + f""" + WITH selected AS ( + SELECT + cast(query_node AS VARCHAR) AS query_node, + cast(target_node AS VARCHAR) AS target_node, + cast(similarity AS DOUBLE) AS similarity + FROM read_parquet([{paths_sql}]) + WHERE similarity >= {threshold} + ), labeled AS ( + SELECT + query_labels.component AS query_component, + target_labels.component AS target_component, + query_labels.component_node::UINTEGER AS query_node, + target_labels.component_node::UINTEGER AS target_node, + selected.similarity, + query_labels.component != target_labels.component AS crossing_edge + FROM selected + INNER JOIN component_labels AS query_labels + ON selected.query_node = query_labels.{node_column} + INNER JOIN component_labels AS target_labels + ON selected.target_node = target_labels.{node_column} + ) + SELECT + query_component AS component, + query_node, + target_node, + similarity, + crossing_edge + FROM labeled + ORDER BY crossing_edge DESC, component, query_node, target_node + """ + ) + LOG.info( + "set-cover edge query start: metric=%s threshold=%d sources=%d " + "nodes=%d components=%d elapsed_seconds=%.1f", + metric, + threshold, + len(sources), + len(component_labels), + len(nodes_by_component), + time() - started, + ) + query_started = time() + reader = connection.execute(query).fetch_record_batch(rows_per_batch=250_000) + LOG.info( + "set-cover edge query ready: metric=%s threshold=%d elapsed_seconds=%.1f", + metric, + threshold, + time() - query_started, + ) + cover_groups: list[tuple[str, list[str]]] = [] + processed_nodes: set[str] = set() + current_component: int | None = None + current_nodes: list[str] = [] + current_graph: nk.graph.Graph | None = None + + def finish_component() -> None: + nonlocal current_component, current_graph + if current_component is None or current_graph is None: + return + if len(current_nodes) > 1 and current_graph.numberOfEdges() == 0: + raise ValueError( + f"non-singleton component {current_component} has no edges" + ) + if current_graph.numberOfEdges() == 0: + groups = [(node, [node]) for node in current_nodes] + else: + groups = _greedy_set_cover( + current_graph, + current_nodes, + ) + cover_groups.extend(groups) + processed_nodes.update(current_nodes) + + streamed_rows = 0 + stream_started = time() + for batch_index, record_batch in enumerate(reader, start=1): + frame = record_batch.to_pandas() + if frame.empty: + continue + crossing_edges = int(frame["crossing_edge"].fillna(False).sum()) + if crossing_edges: + raise ValueError( + f"connectivity partition validation failed for {metric} at " + f"{threshold}: {crossing_edges} crossing edges" + ) + frame = frame.dropna(subset=["component"]) + streamed_rows += len(frame) + if batch_index % 20 == 0: + elapsed = time() - stream_started + LOG.info( + "set-cover edge stream progress: metric=%s threshold=%d " + "batches=%d rows=%d rate=%.1f_rows/s elapsed_seconds=%.1f", + metric, + threshold, + batch_index, + streamed_rows, + streamed_rows / elapsed, + elapsed, + ) + for component, group in frame.groupby("component", sort=False): + component = int(component) + if component != current_component: + finish_component() + current_component = component + current_nodes = nodes_by_component[component] + current_graph = nk.Graph( + len(current_nodes), + weighted=True, + directed=False, + ) + assert current_graph is not None + query_nodes = group["query_node"].to_numpy(dtype=np.uint, copy=False) + target_nodes = group["target_node"].to_numpy(dtype=np.uint, copy=False) + similarities = group["similarity"].to_numpy(dtype=float, copy=False) + current_graph.addEdges((similarities / 100.0, (query_nodes, target_nodes))) + finish_component() + connection.close() + LOG.info( + "set-cover edge stream complete: metric=%s threshold=%d rows=%d " + "elapsed_seconds=%.1f", + metric, + threshold, + streamed_rows, + time() - stream_started, + ) + + unprocessed = set(component_labels[node_column]) - processed_nodes + for component, nodes in nodes_by_component.items(): + missing = [node for node in nodes if node in unprocessed] + if len(missing) > 1: + raise ValueError( + f"non-singleton component {component} was absent from edges" + ) + cover_groups.extend((node, [node]) for node in missing) + ordered_groups = sorted( + cover_groups, + key=lambda item: (-len(item[1]), item[0]), + ) + published = pd.DataFrame.from_records( + [ + { + node_column: node, + "centroid_node": representative, + "label": f"c{cover_index}", + } + for cover_index, (representative, group) in enumerate(ordered_groups) + for node in sorted(group) + ], + columns=[node_column, "centroid_node", "label"], + ) + published = _expand_fingerprint_cover( + data_dir=data_dir, + assignments=published, + ) + published.drop(columns=["centroid_node"], inplace=True) + published.sort_values(node_column, inplace=True, kind="stable") + if published[node_column].duplicated().any(): + raise ValueError( + "ligand Tanimoto set cover produced duplicate ligand assignments" ) + published["metric"] = metric + published["directed"] = False + published["threshold"] = threshold + published["cluster"] = "set_cover" + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.parquet") + published.to_parquet(temporary, index=False, compression="zstd") + temporary.replace(output) + return output diff --git a/src/plinder/data/column_descriptions/entry.tsv b/src/plinder/data/column_descriptions/entry.tsv deleted file mode 100644 index 0d54d280f..000000000 --- a/src/plinder/data/column_descriptions/entry.tsv +++ /dev/null @@ -1,8 +0,0 @@ -Name Type Description -entry_pdb_id str RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html -entry_release_date str RCSB structure release date. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_database_PDB_rev.date_original.html -entry_oligomeric_state str | None Author's provided description of quaternary structure in RCSB. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly.oligomeric_details.html -entry_determination_method str | None RCSB method of structure determination. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html -entry_keywords str | None RCSB keywords describing the structure. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_keywords.pdbx_keywords.html -entry_pH str | None pH at which structure is solved. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl_crystal_grow.pH.html -entry_resolution float | None RCSB structure resolution. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html diff --git a/src/plinder/data/column_descriptions/entry_validation.tsv b/src/plinder/data/column_descriptions/entry_validation.tsv deleted file mode 100644 index c1db07bf6..000000000 --- a/src/plinder/data/column_descriptions/entry_validation.tsv +++ /dev/null @@ -1,17 +0,0 @@ -Name Type Description -entry_validation_resolution float Resolution of the PDB entry -entry_validation_rfree float The similarity between the observed structure-factor amplitudes and those calculated from the model. Rfree should be higher than R because it is calculated using reflections not used in the refinement. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_r float The similarity between the observed structure-factor amplitudes and those calculated from the model. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_clashscore float The Molprobity Clashscore is an approximation of the overall severity of the clashes in a structure, which is defined as the number of clashes per 1000 atoms (including hydrogens). See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_percent_rama_outliers float | None The percentage of Ramachandran outliers with respect to the total number of residues in the entry for which the outlier assessment is available. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_percent_rota_outliers float | None The percentage of residues with an unusual sidechain conformation with respect to the total number of residues for which the assessment is available. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_data_completeness float | None The number of expected diffraction spots is a function of data resolution and the space group. This metric describes the number of recorded reflections as a percentage of the number expected. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_percent_RSRZ_outliers float | None The percentage Real-Space R-value Z-score outliers with respect to the total number of residues for which RSRZ was computed. See https://www.wwpdb.org/validation/XrayValidationReportHelp -entry_validation_atom_count int Number of atoms in the asymmetric unit of the PDB entry -entry_validation_molprobity float | None Overall Molprobity "effective resolution", a single-score validation number based on the correlation of multiple criteria with crystallographic resolution. as described here: https://github.com/rlabduke/MolProbity/blob/6e7512e85bdea23f7ffb16e606d1f9a0abf6e5d4/cmdline/molparser.py#L662 -entry_validation_mean_b_factor float Mean B-value calculated over all modelled atoms -entry_validation_median_b_factor float Median B-value calculated over all modelled atoms -entry_validation_pdbx_resolution float See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html -entry_validation_pdbx_reflns_resolution float | None See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.d_resolution_high.html -entry_validation_meanI_over_sigI_obs float | None Each reflection has an intensity (I) and an uncertainty in measurement (ฯƒ(I)), thus this metric describes the signal-to-noise ratio -entry_validation_r_minus_rfree float The difference between r and rfree diff --git a/src/plinder/data/column_descriptions/extra.tsv b/src/plinder/data/column_descriptions/extra.tsv deleted file mode 100644 index 2b8f14422..000000000 --- a/src/plinder/data/column_descriptions/extra.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -uniqueness str Uniqueness identifier differentiating systems which are simple crystal symmetries in a biounit -biounit_num_ligands int Number of ligands within systems in the biounit -biounit_num_unique_ccd_codes int Number of unique CCD codes within systems in the biounit -biounit_num_proper_ligands int Number of proper ligands within systems in the biounit -system_ligand_has_lipinski bool Whether the system has a lipinski ligand -system_ligand_has_cofactor bool Whether the system has a cofactor ligand -system_ligand_has_fragment bool Whether the system has a fragment ligand -system_ligand_has_oligo bool Whether the system has an oligomer ligand -system_ligand_has_artifact bool Whether the system has an artifact ligand -system_ligand_has_other bool Whether the system has a ligand labelled as other -system_ligand_has_covalent bool Whether the system has a covalent ligand -system_ligand_has_invalid bool Whether the system has an invalid ligand -system_ligand_has_ion bool Whether the system has an ion -system_protein_chains_total_length int Total length of all protein chains in the system -system_unique_ccd_codes str Unique CCD codes in the system -system_proper_unique_ccd_codes str Unique CCD codes of proper ligands in the system -entry_pass_validation_criteria bool Whether the entry passes crystal validation criteria -system_pass_validation_criteria bool Whether the system passes crystal validation criteria -ligand_interactions list[str] Interactions of the ligand -ligand_auth_id str Author chain ID of the ligand diff --git a/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains.tsv b/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains.tsv deleted file mode 100644 index 3026d9e8a..000000000 --- a/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains.tsv +++ /dev/null @@ -1,6 +0,0 @@ -Name Type Description -ligand_interacting_ligand_chains_asym_id list[str] Chain asymmetric id -ligand_interacting_ligand_chains_auth_id list[str] Chain author id -ligand_interacting_ligand_chains_entity_id list[str] Chain entity id -ligand_interacting_ligand_chains_length list[int] SEQRES length -ligand_interacting_ligand_chains_num_unresolved_residues list[int] Number of unresolved residues (SEQRES length - len(residues)) diff --git a/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains_validation.tsv b/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains_validation.tsv deleted file mode 100644 index 8cc9e9cdf..000000000 --- a/src/plinder/data/column_descriptions/ligand_interacting_ligand_chains_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -ligand_interacting_ligand_chains_validation_num_residues list[int] Number of residues in the list -ligand_interacting_ligand_chains_validation_num_processed_residues list[int] Number of processed residues in the list -ligand_interacting_ligand_chains_validation_percent_processed_residues list[float] Percentage of processed residues in the list -ligand_interacting_ligand_chains_validation_average_rsr list[float] Average Real-Space R-value across all residues in the list -ligand_interacting_ligand_chains_validation_average_rsrz list[float] Average Real-Space R-value Z-score across all residues in the list -ligand_interacting_ligand_chains_validation_average_rscc list[float] Average Real-Space Correlation Coefficient across all residues in the list -ligand_interacting_ligand_chains_validation_average_occupancy list[float] Average occupancy across all residues in the list -ligand_interacting_ligand_chains_validation_percent_rsr_under_threshold list[float] Percentage of residues with RSR under the threshold -ligand_interacting_ligand_chains_validation_percent_rscc_over_threshold list[float] Percentage of residues with RSCC over the threshold -ligand_interacting_ligand_chains_validation_percent_occupancy_over_threshold list[float] Percentage of residues with occupancy over the threshold -ligand_interacting_ligand_chains_validation_average_b_factor list[float] Average B factor across all residues in the list -ligand_interacting_ligand_chains_validation_unknown_residue_count list[int] Number of unknown residues in the list -ligand_interacting_ligand_chains_validation_atom_count list[int] Number of atoms across all residues in the list -ligand_interacting_ligand_chains_validation_heavy_atom_count list[int] Number of heavy atoms across all residues in the list -ligand_interacting_ligand_chains_validation_num_unresolved_heavy_atoms list[int] Number of unresolved heavy atoms across all residues in the list -ligand_interacting_ligand_chains_validation_max_alt_count list[int] The highest number of configurations in a single residue in the list -ligand_interacting_ligand_chains_validation_percent_outliers_chirality list[float] Percent outliers for chirality -ligand_interacting_ligand_chains_validation_percent_outliers_clashes list[float] Percent outliers for clashes -ligand_interacting_ligand_chains_validation_percent_outliers_density list[float] Percent outliers for density -ligand_interacting_ligand_chains_validation_percent_outliers_geometry list[float] Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains.tsv b/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains.tsv deleted file mode 100644 index 945f93353..000000000 --- a/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains.tsv +++ /dev/null @@ -1,6 +0,0 @@ -Name Type Description -ligand_neighboring_ligand_chains_asym_id list[str] Chain asymmetric id -ligand_neighboring_ligand_chains_auth_id list[str] Chain author id -ligand_neighboring_ligand_chains_entity_id list[str] Chain entity id -ligand_neighboring_ligand_chains_length list[int] SEQRES length -ligand_neighboring_ligand_chains_num_unresolved_residues list[int] Number of unresolved residues (SEQRES length - len(residues)) diff --git a/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains_validation.tsv b/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains_validation.tsv deleted file mode 100644 index 99e451b4e..000000000 --- a/src/plinder/data/column_descriptions/ligand_neighboring_ligand_chains_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -ligand_neighboring_ligand_chains_validation_num_residues list[int] Number of residues in the list -ligand_neighboring_ligand_chains_validation_num_processed_residues list[int] Number of processed residues in the list -ligand_neighboring_ligand_chains_validation_percent_processed_residues list[float] Percentage of processed residues in the list -ligand_neighboring_ligand_chains_validation_average_rsr list[float] Average Real-Space R-value across all residues in the list -ligand_neighboring_ligand_chains_validation_average_rsrz list[float] Average Real-Space R-value Z-score across all residues in the list -ligand_neighboring_ligand_chains_validation_average_rscc list[float] Average Real-Space Correlation Coefficient across all residues in the list -ligand_neighboring_ligand_chains_validation_average_occupancy list[float] Average occupancy across all residues in the list -ligand_neighboring_ligand_chains_validation_percent_rsr_under_threshold list[float] Percentage of residues with RSR under the threshold -ligand_neighboring_ligand_chains_validation_percent_rscc_over_threshold list[float] Percentage of residues with RSCC over the threshold -ligand_neighboring_ligand_chains_validation_percent_occupancy_over_threshold list[float] Percentage of residues with occupancy over the threshold -ligand_neighboring_ligand_chains_validation_average_b_factor list[float] Average B factor across all residues in the list -ligand_neighboring_ligand_chains_validation_unknown_residue_count list[int] Number of unknown residues in the list -ligand_neighboring_ligand_chains_validation_atom_count list[int] Number of atoms across all residues in the list -ligand_neighboring_ligand_chains_validation_heavy_atom_count list[int] Number of heavy atoms across all residues in the list -ligand_neighboring_ligand_chains_validation_num_unresolved_heavy_atoms list[int] Number of unresolved heavy atoms across all residues in the list -ligand_neighboring_ligand_chains_validation_max_alt_count list[int] The highest number of configurations in a single residue in the list -ligand_neighboring_ligand_chains_validation_percent_outliers_chirality list[float] Percent outliers for chirality -ligand_neighboring_ligand_chains_validation_percent_outliers_clashes list[float] Percent outliers for clashes -ligand_neighboring_ligand_chains_validation_percent_outliers_density list[float] Percent outliers for density -ligand_neighboring_ligand_chains_validation_percent_outliers_geometry list[float] Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/ligand_protein_chains.tsv b/src/plinder/data/column_descriptions/ligand_protein_chains.tsv deleted file mode 100644 index 12ae2fd5d..000000000 --- a/src/plinder/data/column_descriptions/ligand_protein_chains.tsv +++ /dev/null @@ -1,6 +0,0 @@ -Name Type Description -ligand_protein_chains_asym_id list[str] Chain asymmetric id -ligand_protein_chains_auth_id list[str] Chain author id -ligand_protein_chains_entity_id list[str] Chain entity id -ligand_protein_chains_length list[int] SEQRES length -ligand_protein_chains_num_unresolved_residues list[int] Number of unresolved residues (SEQRES length - len(residues)) diff --git a/src/plinder/data/column_descriptions/ligand_protein_chains_validation.tsv b/src/plinder/data/column_descriptions/ligand_protein_chains_validation.tsv deleted file mode 100644 index 48bd60121..000000000 --- a/src/plinder/data/column_descriptions/ligand_protein_chains_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -ligand_protein_chains_validation_num_residues list[int] Number of residues in the list -ligand_protein_chains_validation_num_processed_residues list[int] Number of processed residues in the list -ligand_protein_chains_validation_percent_processed_residues list[float] Percentage of processed residues in the list -ligand_protein_chains_validation_average_rsr list[float] Average Real-Space R-value across all residues in the list -ligand_protein_chains_validation_average_rsrz list[float] Average Real-Space R-value Z-score across all residues in the list -ligand_protein_chains_validation_average_rscc list[float] Average Real-Space Correlation Coefficient across all residues in the list -ligand_protein_chains_validation_average_occupancy list[float] Average occupancy across all residues in the list -ligand_protein_chains_validation_percent_rsr_under_threshold list[float] Percentage of residues with RSR under the threshold -ligand_protein_chains_validation_percent_rscc_over_threshold list[float] Percentage of residues with RSCC over the threshold -ligand_protein_chains_validation_percent_occupancy_over_threshold list[float] Percentage of residues with occupancy over the threshold -ligand_protein_chains_validation_average_b_factor list[float] Average B factor across all residues in the list -ligand_protein_chains_validation_unknown_residue_count list[int] Number of unknown residues in the list -ligand_protein_chains_validation_atom_count list[int] Number of atoms across all residues in the list -ligand_protein_chains_validation_heavy_atom_count list[int] Number of heavy atoms across all residues in the list -ligand_protein_chains_validation_num_unresolved_heavy_atoms list[int] Number of unresolved heavy atoms across all residues in the list -ligand_protein_chains_validation_max_alt_count list[int] The highest number of configurations in a single residue in the list -ligand_protein_chains_validation_percent_outliers_chirality list[float] Percent outliers for chirality -ligand_protein_chains_validation_percent_outliers_clashes list[float] Percent outliers for clashes -ligand_protein_chains_validation_percent_outliers_density list[float] Percent outliers for density -ligand_protein_chains_validation_percent_outliers_geometry list[float] Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/ligands.tsv b/src/plinder/data/column_descriptions/ligands.tsv deleted file mode 100644 index dbdc95dda..000000000 --- a/src/plinder/data/column_descriptions/ligands.tsv +++ /dev/null @@ -1,55 +0,0 @@ -Name Type Description -ligand_asym_id str Ligand chain asymmetric id -ligand_instance int Biounit instance ID -ligand_ccd_code str Ligand Chemical Component Dictionary (CCD) code -ligand_plip_type str PLIP ligand type -ligand_bird_id str Ligand BIRD id -ligand_centroid list[float] Ligand center of geometry -ligand_smiles str Ligand SMILES based on OpenStructure dictionary lookup, or resolved SMILES if not in dictionary -ligand_resolved_smiles str SMILES of only resolved ligand atoms -ligand_rdkit_canonical_smiles str | None RDKit canonical SMILES (Recommended) -ligand_molecular_weight float | None Molecular weight -ligand_crippen_clogp float | None Ligand Crippen MlogP, see https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html -ligand_num_rot_bonds int | None Number of rotatable bonds -ligand_num_hbd int | None Number of hydrogen bond donors -ligand_num_hba int | None Number of hydrogen bond acceptors -ligand_num_rings int | None Number of rings -ligand_num_heavy_atoms int | None Number of heavy atoms -ligand_is_covalent bool Indicator of whether a ligand is a covalent ligand -ligand_covalent_linkages set[str] Ligand covalent linkages as described in https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn.html with _struct_conn.conn_type_id == 'covale', reported in format {auth_resid}:{resname}{assym_id}{seq_resid}{atom_name}__{auth_resid}:{resname}{assym_id}{seq_resid}{atom_name} -ligand_neighboring_residues dict[str, list[int]] Dictionary of neighboring residues, with {instance}.{chain} key and residue number value -ligand_interacting_residues dict[str, list[int]] Dictionary of interacting residues, with {instance}.{chain} key and residue number value -ligand_num_neighboring_ppi_atoms_within_4A_of_gap int | None Number of missing neighboring protein-protein interface atoms within 4 ร… of ligand of interest -ligand_num_neighboring_ppi_atoms_within_8A_of_gap int | None Number of missing neighboring protein-protein interface atoms within 8 ร… of ligand of interest -ligand_num_missing_ppi_interface_residues int | None Number of missing neighboring protein-protein interface residues within 4 ร… of ligand of interest -ligand_num_pli_atoms_within_4A_of_gap int | None Number of missing neighboring protein-ligand interface atoms within 4 ร… of ligand of interest -ligand_num_pli_atoms_within_8A_of_gap int | None Number of missing neighboring protein-ligand interface atoms within 8 ร… of ligand of interest -ligand_num_missing_pli_interface_residues int | None Number of missing neighboring protein-ligand interface residues within 4 ร… of ligand of interest -ligand_num_resolved_heavy_atoms int | None Number of resolved heavy atoms in a ligand -ligand_num_unresolved_heavy_atoms int | None Number of unresolved heavy atoms in a ligand -ligand_tpsa float | None Topological polar surface area -ligand_qed float | None Ligand QED score, a measure of drug-likeness, see https://www.rdkit.org/new_docs/source/rdkit.Chem.QED.html -ligand_is_ion bool Indicator of whether a ligand is an ion -ligand_is_lipinski bool Indicator of whether a ligand satisfies Lipinski Ro5 -ligand_is_fragment bool Indicator of whether a ligand satisfies fragment Ro3 -ligand_is_oligo bool Indicator of whether a ligand is an oligopeptide, oligosaccharide or oligopeptide -ligand_is_cofactor bool Indicator of whether a ligand is a cofactor -ligand_in_artifact_list bool Indicator of whether a ligand is in the artifact list -ligand_is_artifact bool Indicator of whether a ligand is an artifact -ligand_is_other bool Indicator of whether a ligand type is not classified as any types of small molecule (Lipinski, Fragment or covalent), ion, cofactor, oligo (peptide, saccharide or nucleotide) or artifact -ligand_is_invalid bool Indicator of whether a ligand is invalid -ligand_unique_ccd_code str | None Ligand representative CCD code after de-duplicating -ligand_protein_chains_asym_id list[str] List of RCSB asymmetric chain ids of protein residues within 6 ร… of ligand of interest unless the ligand is an artifact, in which case we return an empty list. -ligand_num_interacting_residues int Number of residues interacting with a given ligand. -ligand_num_neighboring_residues int Residue count of each of the proteins within 6 ร… of ligand of interest. -ligand_is_proper bool Check if ligand is a proper ligand (not an ion or artifact) -ligand_num_interactions int Number of interactions for a given ligand. -ligand_num_unique_interactions int Number of unique interactions -ligand_num_crystal_contacted_residues int Number of residues from other symmetry mates which are in contact with this ligand. -ligand_num_atoms_with_crystal_contacts int Number of atoms in this ligand which are in contact with residues from other symmetry mates. -ligand_fraction_atoms_with_crystal_contacts float | None Fraction of atoms in this ligand which are in contact with residues from other symmetry mates. -ligand_num_pocket_residues int Number of residues in the ligand's binding pocket. -ligand_id str Unique identifier for a given ligand. -ligand_instance_chain str Instance chain for a given ligand. -ligand_is_kinase_inhibitor bool Check if ligand is a kinase inhibitor. -ligand_binding_affinity float | None Binding affinity (pKd or pKi) from BindingDB when available. diff --git a/src/plinder/data/column_descriptions/posebusters_checks.tsv b/src/plinder/data/column_descriptions/posebusters_checks.tsv deleted file mode 100644 index b0b4848c4..000000000 --- a/src/plinder/data/column_descriptions/posebusters_checks.tsv +++ /dev/null @@ -1,124 +0,0 @@ -Name Type Description -ligand_posebusters_all_atoms_connected bool True if all atoms form one single connected graph. -ligand_posebusters_aromatic_ring_flatness bool True if all atoms in aromatic rings with 5 or 6 members are within 0.25 ร… of the closest shared plane. -ligand_posebusters_aromatic_ring_maximum_distance_from_plane float Maximum distance of any atom from the plane. It's a measure of planarity, the closer to zero the better. -ligand_posebusters_bond_angles bool True if the angles in the input molecule are within 0.75 of the lower and 1.25 of the upper bounds determined by distance geometry. -ligand_posebusters_bond_lengths bool True if the bond lengths in the input molecule are within 0.75 of the lower and 1.25 of the upper bounds determined by distance geometry. -ligand_posebusters_double_bond_flatness bool True if both atoms in a double bond are within 0.25 ร… of the double bond plane. -ligand_posebusters_double_bond_maximum_distance_from_plane float The maximum distance of either of the atoms in a double bond to the plane of the double bond. -ligand_posebusters_double_bond_stereochemistry bool The specifed double bond stereochemistry in the input molecule is the same as in the true molecule. -ligand_posebusters_energy_ratio float The ratio of calculated energy of the input molecule to the average energy of an ensemble of 50 conformations generated for the input molecule. The energy is calculated using the UFF32 in RDKit and the conformations are generated with ETKDGv3 followed by force field relaxation using the UFF with up to 200 iterations. -ligand_posebusters_ensemble_avg_energy float The average energy of an ensemble of 50 conformations generated for the input molecule. The energy is calculated using the UFF32 in RDKit and the conformations are generated with ETKDGv3 followed by force field relaxation using the UFF with up to 200 iterations. -ligand_posebusters_hydrogens bool Boolean indicator of whether the ligand has added hydrogens. -ligand_posebusters_inchi_crystal str The Inchi of reference crystal ligand. -ligand_posebusters_inchi_crystal_valid bool Boolean indicator of whether the Inchi of the crystal ligand is valid. -ligand_posebusters_inchi_docked str The Inchi of reference docked ligand. -ligand_posebusters_inchi_docked_valid bool Boolean indicator of whether the Inchi of the docked ligand is valid. -ligand_posebusters_inchi_overall bool Boolean operator to show if overall Inchi of crystal and docked ligand are the same. -ligand_posebusters_inchi_version bool The Inchi version. -ligand_posebusters_internal_energy float Internal energy of docked ligand. -ligand_posebusters_internal_steric_clash bool The interatomic distance between pairs of non-covalently bound atoms is above 0.7 of the lower bound determined by distance geometry. -ligand_posebusters_kabsch_rmsd float Closest RSMD between docked and crystal ligand that takes isomers into consideration. -ligand_posebusters_longest_bond_relative_length float Maximum ratio between length of a given bond and upper limit of bond distance. -ligand_posebusters_minimum_distance_to_inorganic_cofactors bool Minimum intermolecular distance of docked ligand atoms to atoms of inorganic cofactor. -ligand_posebusters_minimum_distance_to_organic_cofactors bool Minimum intermolecular distance of docked ligand atoms to atoms of organic cofactor. -ligand_posebusters_minimum_distance_to_protein bool Minimum intermolecular distance of docked ligand atoms to receptor protein atoms. -ligand_posebusters_minimum_distance_to_waters bool Minimum intermolecular distance of docked ligand atoms to water atoms. -ligand_posebusters_mol_cond_loaded bool Boolean indicator of whether the conditioning molecule loaded correctly. -ligand_posebusters_mol_pred_energy float Internal energy of predicted molecule. -ligand_posebusters_mol_pred_loaded bool Boolean indicator of whether the predicted molecule loaded correctly. -ligand_posebusters_mol_true_loaded bool Boolean indicator of whether the ground truth molecule loaded correctly. -ligand_posebusters_molecular_bonds bool Boolean indicator of whether the bonds in the input molecule are the same as in the true molecule. -ligand_posebusters_molecular_formula bool Boolean indicator of whether the molecular formula of the input molecule is the same as that of the true molecule. -ligand_posebusters_most_extreme_clash_inorganic_cofactors bool Indicator of whether the most extreme clash involves inorganic cofactor. -ligand_posebusters_most_extreme_clash_organic_cofactors bool Indicator of whether the most extreme clash involves organic cofactor. -ligand_posebusters_most_extreme_clash_protein bool Indicator of whether the most extreme clash involves receptor protein. -ligand_posebusters_most_extreme_clash_waters bool Indicator of whether the most extreme clash involves binding site water. -ligand_posebusters_most_extreme_distance_inorganic_cofactors float The most extreme distance between atoms of predicted ligand and inorganic cofactor. -ligand_posebusters_most_extreme_distance_organic_cofactors float The most extreme distance between atoms of predicted ligand and organic cofactor. -ligand_posebusters_most_extreme_distance_protein float The most extreme distance between atoms of predicted ligand and protein. -ligand_posebusters_most_extreme_distance_waters float The most extreme distance between atoms of predicted ligand and binding site water. -ligand_posebusters_most_extreme_ligand_atom_id_inorganic_cofactors int Atom ID of the most extremely clashing ligand atom with an inorganic cofactor. -ligand_posebusters_most_extreme_ligand_atom_id_organic_cofactors int Atom ID of the most extremely clashing ligand atom with an organic cofactor. -ligand_posebusters_most_extreme_ligand_atom_id_protein int Atom ID of the most extremely clashing ligand atom with receptor protein. -ligand_posebusters_most_extreme_ligand_atom_id_waters int Atom ID of the most extremely clashing ligand atom with binding site water. -ligand_posebusters_most_extreme_ligand_element_inorganic_cofactors str Element symbol of the most extremely clashing ligand atom with an inorganic cofactor. -ligand_posebusters_most_extreme_ligand_element_organic_cofactors str Element symbol of the most extremely clashing ligand atom with an organic cofactor. -ligand_posebusters_most_extreme_ligand_element_protein str Element symbol of the most extremely clashing ligand atom with receptor protein. -ligand_posebusters_most_extreme_ligand_element_waters str Element symbol of the most extremely clashing ligand atom with binding site water. -ligand_posebusters_most_extreme_ligand_vdw_inorganic_cofactors float van der Waals radius of the most extremely clashing ligand atom with an inorganic cofactor. -ligand_posebusters_most_extreme_ligand_vdw_organic_cofactors float van der Waals radius of the most extremely clashing ligand atom with an organic cofactor. -ligand_posebusters_most_extreme_ligand_vdw_protein float van der Waals radius of the most extremely clashing ligand atom with receptor protein. -ligand_posebusters_most_extreme_ligand_vdw_waters float van der Waals radius of the most extremely clashing ligand atom with binding site water. -ligand_posebusters_most_extreme_protein_atom_id_inorganic_cofactors int Atom ID of the most extremely clashing inorganic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_atom_id_organic_cofactors int Atom ID of the most extremely clashing organic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_atom_id_protein int Atom ID of the most extremely clashing receptor protein atom with predicted ligand. -ligand_posebusters_most_extreme_protein_atom_id_waters int Atom ID of the most extremely clashing binding site water atom with predicted ligand. -ligand_posebusters_most_extreme_protein_element_inorganic_cofactors str Element symbol of the most extremely clashing inorganic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_element_organic_cofactors str Element symbol of the most extremely clashing organic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_element_protein str Element symbol of the most extremely clashing receptor protein atom with predicted ligand. -ligand_posebusters_most_extreme_protein_element_waters str Element symbol of the most extremely clashing binding site water atom with predicted ligand. -ligand_posebusters_most_extreme_protein_vdw_inorganic_cofactors float van der Waals radius of the most extremely clashing inorganic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_vdw_organic_cofactors float van der Waals radius of the most extremely clashing organic cofactors atom with predicted ligand. -ligand_posebusters_most_extreme_protein_vdw_protein float van der Waals radius of the most extremely clashing receptor protein atom with predicted ligand. -ligand_posebusters_most_extreme_protein_vdw_waters float van der Waals radius of the most extremely clashing binding site water atom with predicted ligand. -ligand_posebusters_most_extreme_relative_angle float See https://github.com/maabuu/posebusters/blob/6062b9981cbc8843b93c3c889779f6fde5f94f02/posebusters/modules/distance_geometry.py#L39 -ligand_posebusters_most_extreme_relative_distance_inorganic_cofactors float The smallest ratio of the distance between ligand and inorganic cofactor atoms to the sum of the pairs covalent radii. -ligand_posebusters_most_extreme_relative_distance_organic_cofactors float The smallest ratio of the distance between ligand and organic cofactor atoms to the sum of the pairs van der Waals radii. -ligand_posebusters_most_extreme_relative_distance_protein float The smallest ratio of the distance between proteinโ€“ligand atom pairs to the sum of the pairs van der Waals radii. -ligand_posebusters_most_extreme_relative_distance_waters float The smallest ratio of the distance between ligand and binding site water atoms to the sum of the pairs van der Waals radii. -ligand_posebusters_most_extreme_sum_radii_inorganic_cofactors float The sum of covalent radii of the closest ligand-inorganic cofactor atom pairs. -ligand_posebusters_most_extreme_sum_radii_organic_cofactors float The sum of van der Waals radii of the closest ligand-organic cofactor atom pairs. -ligand_posebusters_most_extreme_sum_radii_protein float The sum of van der Waals radii of the closest protein-ligand atom pairs. -ligand_posebusters_most_extreme_sum_radii_scaled_inorganic_cofactors float The sum of van der Waals radii of the closest ligand and inorganic cofactors scaled by 0.5. -ligand_posebusters_most_extreme_sum_radii_scaled_organic_cofactors float The sum of van der Waals radii of the closest ligand and organic cofactors scaled by 0.8. -ligand_posebusters_most_extreme_sum_radii_scaled_protein float The sum of van der Waals radii of the closest ligand and protein scaled by 0.8. -ligand_posebusters_most_extreme_sum_radii_scaled_waters float The sum of van der Waals radii of the closest ligand and binding site water scaled by 0.8. -ligand_posebusters_most_extreme_sum_radii_waters float The sum of van der Waals radii of the closest ligand and binding site water. -ligand_posebusters_net_charge bool Ligand net charge. -ligand_posebusters_not_too_far_away_inorganic_cofactors bool Boolean indicator of whether ligand is too far away from inorganic cofactor. -ligand_posebusters_not_too_far_away_organic_cofactors bool Boolean indicator of whether ligand is too far away from organic cofactor. -ligand_posebusters_not_too_far_away_waters bool Boolean indicator of whether ligand is too far away from binding site water. -ligand_posebusters_num_pairwise_clashes_inorganic_cofactors int Number of pairwise clashes between ligand and inorganic cofactor. -ligand_posebusters_num_pairwise_clashes_organic_cofactors int Number of pairwise clashes between ligand and organic cofactor. -ligand_posebusters_num_pairwise_clashes_protein int Number of pairwise clashes between ligand and receptor protein. -ligand_posebusters_num_pairwise_clashes_waters int Number of pairwise clashes between ligand and binding site water. -ligand_posebusters_number_angles int Number of angles checked. -ligand_posebusters_number_aromatic_rings_checked int Number of aromatic rings checked. -ligand_posebusters_number_aromatic_rings_pass int Number of aromatic ring that passes sanity checks. -ligand_posebusters_number_bonds int Number of bonds in ligand. -ligand_posebusters_number_clashes int Number of clashes in ligand. -ligand_posebusters_number_double_bonds_checked int Number of double bonds checked. -ligand_posebusters_number_double_bonds_pass int Number of double bonds that passes sanity check. -ligand_posebusters_number_long_outlier_bonds int Number of long outlier bonds in predicted ligand. -ligand_posebusters_number_noncov_pairs int Number of non-covalent pairs of atoms in predicted ligand. -ligand_posebusters_number_outlier_angles int Number of outlier angles in predicted ligand. -ligand_posebusters_number_short_outlier_bonds int Number of short outlier bonds. -ligand_posebusters_number_valid_angles int Number of valid angles in predicted ligand. -ligand_posebusters_number_valid_bonds int Number of valid bonds in predicted ligand. -ligand_posebusters_number_valid_noncov_pairs int Number of valid non-covalent atom pairs. -ligand_posebusters_passes_kekulization bool Boolean indicatoe of whether a ligand passes RDKit kekulization checks. -ligand_posebusters_passes_valence_checks bool Boolean indicator of whether a ligand passes valence checks. -ligand_posebusters_protein-ligand_maximum_distance bool The maximum interatomic distance between predicted ligand and receptor protein. -ligand_posebusters_protons bool Boolean indicator of whether ligand has protons. -ligand_posebusters_rmsd_โ‰ค_2รฅ bool Boolean indicator of whether the predicted ligand is within 2รฅ from the ground truth ligand. -ligand_posebusters_sanitization bool Boolean indicator of whether predicted ligand passes RDKit sanitization. -ligand_posebusters_shortest_bond_relative_length float The shortest bond length scaled by the lower bound of interatomic distance. -ligand_posebusters_shortest_noncovalent_relative_distance float The shortest non-covalent interatomic distance divided by the sum of van der Waals radii of the two atoms. -ligand_posebusters_smallest_distance_inorganic_cofactors float The smallest distance between ligand atoms and inorganic cofactor atoms. -ligand_posebusters_smallest_distance_organic_cofactors float The smallest distance between ligand atoms and organic cofactor atoms. -ligand_posebusters_smallest_distance_protein float The smallest distance between ligand atoms and receptor protein atoms. -ligand_posebusters_smallest_distance_waters float The smallest distance between ligand atoms and bind site water atoms. -ligand_posebusters_stereo_sp3 bool Boolean indicator of whether the sp3 stereo-centers in the input molecule are the same as in the true molecule. -ligand_posebusters_stereo_sp3_inverted bool Boolean indicator of whether the inverted sp3 stereo-centers in the input molecule are the same as in the true molecule. -ligand_posebusters_stereo_type bool Boolean indicator of whether the stereocenter type in the input molecule is the same as in the true molecule. -ligand_posebusters_stereochemistry_preserved bool Boolean indicator of whether the specified stereochemistry in the input molecule is the same as in the true molecule. -ligand_posebusters_tetrahedral_chirality bool Boolean indicator of whether the specified tetrahedral chirality in the input molecule is the same as in the true molecule. -ligand_posebusters_volume_overlap_inorganic_cofactors float The share of ligand volume that intersects with inorganic cofactors. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.5. -ligand_posebusters_volume_overlap_organic_cofactors float The share of ligand volume that intersects with organic cofactors. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -ligand_posebusters_volume_overlap_protein float The share of ligand volume that intersects with protein. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -ligand_posebusters_volume_overlap_waters float The share of ligand volume that intersects with binding site water. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -ligand_posebusters_volume_overlap_with_inorganic_cofactors bool Boolean indicator of whether the share of ligand volume that intersects with the inorganic cofactor is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.5. -ligand_posebusters_volume_overlap_with_organic_cofactors bool Boolean indicator of whether the share of ligand volume that intersects with the organic cofactor is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.8. -ligand_posebusters_volume_overlap_with_protein bool Boolean indicator of whether the share of ligand volume that intersects with the protein is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.5. -ligand_posebusters_volume_overlap_with_waters bool Boolean indicator of whether the share of ligand volume that intersects with the binding site water is less than 7.5%. The volumes are defined by the van der Waals radii around the heavy atoms scaled by 0.5. diff --git a/src/plinder/data/column_descriptions/qc.tsv b/src/plinder/data/column_descriptions/qc.tsv deleted file mode 100644 index 0737cf90e..000000000 --- a/src/plinder/data/column_descriptions/qc.tsv +++ /dev/null @@ -1,14 +0,0 @@ -Name Type Description -all_ligand_chains_present bool all the ligand chains detected for the system are present in the system CIF, PDB and SDF files -all_protein_chains_present bool all the protein chains detected for the system are present in the system CIF, PDB and SDF files -complex_loadbable_via_biotite bool the complex can successfully be loaded with the biotite library -ligand_is_obabel_loadable bool the ligand can successfully be loaded with the OpenBabel library -ligand_is_obabel_loadable_with_rdkit_fix bool the ligand can successfully be loaded with the OpenBabel library after fixing valence and chirality issues -ligand_is_rdkit_loadable bool the ligand can successfully be loaded with the RDKit library -ligand_is_rdkit_loadable_with_fix bool the ligand can successfully be loaded with the RDKit library after fixing valence and chirality issues -ligand_loadbable_via_biotite bool the ligand can successfully be loaded with the biotite library -ligand_matches_smiles_atom_num bool the number of atoms in the saved ligand matches the expected number from the resolved SMILES -ligand_positions_correct bool the positions of the saved ligand atoms match the expected positions from the PDB entry -ligand_protein_neighbor_still_preserved_complex bool the neighboring protein chains of the saved complex match what was annotated from the PDB entry -ligand_rdkit_validation list[str] list of RDKit fixes performed -ligand_molvs_validation float [DESCRIPTION] diff --git a/src/plinder/data/column_descriptions/similarity_clusters.tsv b/src/plinder/data/column_descriptions/similarity_clusters.tsv deleted file mode 100644 index 07646f71e..000000000 --- a/src/plinder/data/column_descriptions/similarity_clusters.tsv +++ /dev/null @@ -1,310 +0,0 @@ -Name Type Description -pli_qcov__50__weak__component str Cluster ID for weak component built from pli_qcov metric with 50 threshold -pli_qcov__70__weak__component str Cluster ID for weak component built from pli_qcov metric with 70 threshold -pli_qcov__95__weak__component str Cluster ID for weak component built from pli_qcov metric with 95 threshold -pli_qcov__100__weak__component str Cluster ID for weak component built from pli_qcov metric with 100 threshold -pli_qcov__50__strong__component str Cluster ID for strong component built from pli_qcov metric with 50 threshold -pli_qcov__70__strong__component str Cluster ID for strong component built from pli_qcov metric with 70 threshold -pli_qcov__95__strong__component str Cluster ID for strong component built from pli_qcov metric with 95 threshold -pli_qcov__100__strong__component str Cluster ID for strong component built from pli_qcov metric with 100 threshold -pli_unique_qcov__0__weak__component str Cluster ID for weak component built from pli_unique_qcov metric with 0 threshold -pli_unique_qcov__50__weak__component str Cluster ID for weak component built from pli_unique_qcov metric with 50 threshold -pli_unique_qcov__70__weak__component str Cluster ID for weak component built from pli_unique_qcov metric with 70 threshold -pli_unique_qcov__95__weak__component str Cluster ID for weak component built from pli_unique_qcov metric with 95 threshold -pli_unique_qcov__100__weak__component str Cluster ID for weak component built from pli_unique_qcov metric with 100 threshold -pli_unique_qcov__0__strong__component str Cluster ID for strong component built from pli_unique_qcov metric with 0 threshold -pli_unique_qcov__50__strong__component str Cluster ID for strong component built from pli_unique_qcov metric with 50 threshold -pli_unique_qcov__70__strong__component str Cluster ID for strong component built from pli_unique_qcov metric with 70 threshold -pli_unique_qcov__95__strong__component str Cluster ID for strong component built from pli_unique_qcov metric with 95 threshold -pli_unique_qcov__100__strong__component str Cluster ID for strong component built from pli_unique_qcov metric with 100 threshold -pocket_fident__50__weak__component str Cluster ID for weak component built from pocket_fident metric with 50 threshold -pocket_fident__70__weak__component str Cluster ID for weak component built from pocket_fident metric with 70 threshold -pocket_fident__95__weak__component str Cluster ID for weak component built from pocket_fident metric with 95 threshold -pocket_fident__100__weak__component str Cluster ID for weak component built from pocket_fident metric with 100 threshold -pocket_fident__50__strong__component str Cluster ID for strong component built from pocket_fident metric with 50 threshold -pocket_fident__70__strong__component str Cluster ID for strong component built from pocket_fident metric with 70 threshold -pocket_fident__95__strong__component str Cluster ID for strong component built from pocket_fident metric with 95 threshold -pocket_fident__100__strong__component str Cluster ID for strong component built from pocket_fident metric with 100 threshold -pocket_fident_qcov__50__weak__component str Cluster ID for weak component built from pocket_fident_qcov metric with 50 threshold -pocket_fident_qcov__70__weak__component str Cluster ID for weak component built from pocket_fident_qcov metric with 70 threshold -pocket_fident_qcov__95__weak__component str Cluster ID for weak component built from pocket_fident_qcov metric with 95 threshold -pocket_fident_qcov__100__weak__component str Cluster ID for weak component built from pocket_fident_qcov metric with 100 threshold -pocket_fident_qcov__50__strong__component str Cluster ID for strong component built from pocket_fident_qcov metric with 50 threshold -pocket_fident_qcov__70__strong__component str Cluster ID for strong component built from pocket_fident_qcov metric with 70 threshold -pocket_fident_qcov__95__strong__component str Cluster ID for strong component built from pocket_fident_qcov metric with 95 threshold -pocket_fident_qcov__100__strong__component str Cluster ID for strong component built from pocket_fident_qcov metric with 100 threshold -pocket_lddt__50__weak__component str Cluster ID for weak component built from pocket_lddt metric with 50 threshold -pocket_lddt__70__weak__component str Cluster ID for weak component built from pocket_lddt metric with 70 threshold -pocket_lddt__95__weak__component str Cluster ID for weak component built from pocket_lddt metric with 95 threshold -pocket_lddt__100__weak__component str Cluster ID for weak component built from pocket_lddt metric with 100 threshold -pocket_lddt__50__strong__component str Cluster ID for strong component built from pocket_lddt metric with 50 threshold -pocket_lddt__70__strong__component str Cluster ID for strong component built from pocket_lddt metric with 70 threshold -pocket_lddt__95__strong__component str Cluster ID for strong component built from pocket_lddt metric with 95 threshold -pocket_lddt__100__strong__component str Cluster ID for strong component built from pocket_lddt metric with 100 threshold -pocket_lddt_qcov__50__weak__component str Cluster ID for weak component built from pocket_lddt_qcov metric with 50 threshold -pocket_lddt_qcov__70__weak__component str Cluster ID for weak component built from pocket_lddt_qcov metric with 70 threshold -pocket_lddt_qcov__95__weak__component str Cluster ID for weak component built from pocket_lddt_qcov metric with 95 threshold -pocket_lddt_qcov__100__weak__component str Cluster ID for weak component built from pocket_lddt_qcov metric with 100 threshold -pocket_lddt_qcov__50__strong__component str Cluster ID for strong component built from pocket_lddt_qcov metric with 50 threshold -pocket_lddt_qcov__70__strong__component str Cluster ID for strong component built from pocket_lddt_qcov metric with 70 threshold -pocket_lddt_qcov__95__strong__component str Cluster ID for strong component built from pocket_lddt_qcov metric with 95 threshold -pocket_lddt_qcov__100__strong__component str Cluster ID for strong component built from pocket_lddt_qcov metric with 100 threshold -pocket_qcov__50__weak__component str Cluster ID for weak component built from pocket_qcov metric with 50 threshold -pocket_qcov__70__weak__component str Cluster ID for weak component built from pocket_qcov metric with 70 threshold -pocket_qcov__95__weak__component str Cluster ID for weak component built from pocket_qcov metric with 95 threshold -pocket_qcov__100__weak__component str Cluster ID for weak component built from pocket_qcov metric with 100 threshold -pocket_qcov__50__strong__component str Cluster ID for strong component built from pocket_qcov metric with 50 threshold -pocket_qcov__70__strong__component str Cluster ID for strong component built from pocket_qcov metric with 70 threshold -pocket_qcov__95__strong__component str Cluster ID for strong component built from pocket_qcov metric with 95 threshold -pocket_qcov__100__strong__component str Cluster ID for strong component built from pocket_qcov metric with 100 threshold -protein_fident_max__50__weak__component str Cluster ID for weak component built from protein_fident_max metric with 50 threshold -protein_fident_max__70__weak__component str Cluster ID for weak component built from protein_fident_max metric with 70 threshold -protein_fident_max__95__weak__component str Cluster ID for weak component built from protein_fident_max metric with 95 threshold -protein_fident_max__100__weak__component str Cluster ID for weak component built from protein_fident_max metric with 100 threshold -protein_fident_max__50__strong__component str Cluster ID for strong component built from protein_fident_max metric with 50 threshold -protein_fident_max__70__strong__component str Cluster ID for strong component built from protein_fident_max metric with 70 threshold -protein_fident_max__95__strong__component str Cluster ID for strong component built from protein_fident_max metric with 95 threshold -protein_fident_max__100__strong__component str Cluster ID for strong component built from protein_fident_max metric with 100 threshold -protein_fident_qcov_max__50__weak__component str Cluster ID for weak component built from protein_fident_qcov_max metric with 50 threshold -protein_fident_qcov_max__70__weak__component str Cluster ID for weak component built from protein_fident_qcov_max metric with 70 threshold -protein_fident_qcov_max__95__weak__component str Cluster ID for weak component built from protein_fident_qcov_max metric with 95 threshold -protein_fident_qcov_max__100__weak__component str Cluster ID for weak component built from protein_fident_qcov_max metric with 100 threshold -protein_fident_qcov_max__50__strong__component str Cluster ID for strong component built from protein_fident_qcov_max metric with 50 threshold -protein_fident_qcov_max__70__strong__component str Cluster ID for strong component built from protein_fident_qcov_max metric with 70 threshold -protein_fident_qcov_max__95__strong__component str Cluster ID for strong component built from protein_fident_qcov_max metric with 95 threshold -protein_fident_qcov_max__100__strong__component str Cluster ID for strong component built from protein_fident_qcov_max metric with 100 threshold -protein_fident_qcov_weighted_max__50__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_max metric with 50 threshold -protein_fident_qcov_weighted_max__70__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_max metric with 70 threshold -protein_fident_qcov_weighted_max__95__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_max metric with 95 threshold -protein_fident_qcov_weighted_max__100__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_max metric with 100 threshold -protein_fident_qcov_weighted_max__50__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_max metric with 50 threshold -protein_fident_qcov_weighted_max__70__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_max metric with 70 threshold -protein_fident_qcov_weighted_max__95__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_max metric with 95 threshold -protein_fident_qcov_weighted_max__100__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_max metric with 100 threshold -protein_fident_qcov_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_sum metric with 50 threshold -protein_fident_qcov_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_sum metric with 70 threshold -protein_fident_qcov_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_sum metric with 95 threshold -protein_fident_qcov_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_fident_qcov_weighted_sum metric with 100 threshold -protein_fident_qcov_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_sum metric with 50 threshold -protein_fident_qcov_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_sum metric with 70 threshold -protein_fident_qcov_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_sum metric with 95 threshold -protein_fident_qcov_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_fident_qcov_weighted_sum metric with 100 threshold -protein_fident_weighted_max__50__weak__component str Cluster ID for weak component built from protein_fident_weighted_max metric with 50 threshold -protein_fident_weighted_max__70__weak__component str Cluster ID for weak component built from protein_fident_weighted_max metric with 70 threshold -protein_fident_weighted_max__95__weak__component str Cluster ID for weak component built from protein_fident_weighted_max metric with 95 threshold -protein_fident_weighted_max__100__weak__component str Cluster ID for weak component built from protein_fident_weighted_max metric with 100 threshold -protein_fident_weighted_max__50__strong__component str Cluster ID for strong component built from protein_fident_weighted_max metric with 50 threshold -protein_fident_weighted_max__70__strong__component str Cluster ID for strong component built from protein_fident_weighted_max metric with 70 threshold -protein_fident_weighted_max__95__strong__component str Cluster ID for strong component built from protein_fident_weighted_max metric with 95 threshold -protein_fident_weighted_max__100__strong__component str Cluster ID for strong component built from protein_fident_weighted_max metric with 100 threshold -protein_fident_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_fident_weighted_sum metric with 50 threshold -protein_fident_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_fident_weighted_sum metric with 70 threshold -protein_fident_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_fident_weighted_sum metric with 95 threshold -protein_fident_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_fident_weighted_sum metric with 100 threshold -protein_fident_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_fident_weighted_sum metric with 50 threshold -protein_fident_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_fident_weighted_sum metric with 70 threshold -protein_fident_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_fident_weighted_sum metric with 95 threshold -protein_fident_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_fident_weighted_sum metric with 100 threshold -protein_lddt_max__70__weak__component str Cluster ID for weak component built from protein_lddt_max metric with 70 threshold -protein_lddt_max__95__weak__component str Cluster ID for weak component built from protein_lddt_max metric with 95 threshold -protein_lddt_max__100__weak__component str Cluster ID for weak component built from protein_lddt_max metric with 100 threshold -protein_lddt_max__70__strong__component str Cluster ID for strong component built from protein_lddt_max metric with 70 threshold -protein_lddt_max__95__strong__component str Cluster ID for strong component built from protein_lddt_max metric with 95 threshold -protein_lddt_max__100__strong__component str Cluster ID for strong component built from protein_lddt_max metric with 100 threshold -protein_lddt_qcov_max__50__weak__component str Cluster ID for weak component built from protein_lddt_qcov_max metric with 50 threshold -protein_lddt_qcov_max__70__weak__component str Cluster ID for weak component built from protein_lddt_qcov_max metric with 70 threshold -protein_lddt_qcov_max__95__weak__component str Cluster ID for weak component built from protein_lddt_qcov_max metric with 95 threshold -protein_lddt_qcov_max__100__weak__component str Cluster ID for weak component built from protein_lddt_qcov_max metric with 100 threshold -protein_lddt_qcov_max__50__strong__component str Cluster ID for strong component built from protein_lddt_qcov_max metric with 50 threshold -protein_lddt_qcov_max__70__strong__component str Cluster ID for strong component built from protein_lddt_qcov_max metric with 70 threshold -protein_lddt_qcov_max__95__strong__component str Cluster ID for strong component built from protein_lddt_qcov_max metric with 95 threshold -protein_lddt_qcov_max__100__strong__component str Cluster ID for strong component built from protein_lddt_qcov_max metric with 100 threshold -protein_lddt_qcov_weighted_max__50__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_max metric with 50 threshold -protein_lddt_qcov_weighted_max__70__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_max metric with 70 threshold -protein_lddt_qcov_weighted_max__95__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_max metric with 95 threshold -protein_lddt_qcov_weighted_max__100__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_max metric with 100 threshold -protein_lddt_qcov_weighted_max__50__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_max metric with 50 threshold -protein_lddt_qcov_weighted_max__70__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_max metric with 70 threshold -protein_lddt_qcov_weighted_max__95__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_max metric with 95 threshold -protein_lddt_qcov_weighted_max__100__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_max metric with 100 threshold -protein_lddt_qcov_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_sum metric with 50 threshold -protein_lddt_qcov_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_sum metric with 70 threshold -protein_lddt_qcov_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_sum metric with 95 threshold -protein_lddt_qcov_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_lddt_qcov_weighted_sum metric with 100 threshold -protein_lddt_qcov_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_sum metric with 50 threshold -protein_lddt_qcov_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_sum metric with 70 threshold -protein_lddt_qcov_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_sum metric with 95 threshold -protein_lddt_qcov_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_lddt_qcov_weighted_sum metric with 100 threshold -protein_lddt_weighted_max__70__weak__component str Cluster ID for weak component built from protein_lddt_weighted_max metric with 70 threshold -protein_lddt_weighted_max__95__weak__component str Cluster ID for weak component built from protein_lddt_weighted_max metric with 95 threshold -protein_lddt_weighted_max__100__weak__component str Cluster ID for weak component built from protein_lddt_weighted_max metric with 100 threshold -protein_lddt_weighted_max__70__strong__component str Cluster ID for strong component built from protein_lddt_weighted_max metric with 70 threshold -protein_lddt_weighted_max__95__strong__component str Cluster ID for strong component built from protein_lddt_weighted_max metric with 95 threshold -protein_lddt_weighted_max__100__strong__component str Cluster ID for strong component built from protein_lddt_weighted_max metric with 100 threshold -protein_lddt_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_lddt_weighted_sum metric with 50 threshold -protein_lddt_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_lddt_weighted_sum metric with 70 threshold -protein_lddt_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_lddt_weighted_sum metric with 95 threshold -protein_lddt_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_lddt_weighted_sum metric with 100 threshold -protein_lddt_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_lddt_weighted_sum metric with 50 threshold -protein_lddt_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_lddt_weighted_sum metric with 70 threshold -protein_lddt_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_lddt_weighted_sum metric with 95 threshold -protein_lddt_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_lddt_weighted_sum metric with 100 threshold -protein_qcov_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_qcov_weighted_sum metric with 100 threshold -protein_qcov_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_qcov_weighted_sum metric with 100 threshold -protein_seqsim_max__70__weak__component str Cluster ID for weak component built from protein_seqsim_max metric with 70 threshold -protein_seqsim_max__95__weak__component str Cluster ID for weak component built from protein_seqsim_max metric with 95 threshold -protein_seqsim_max__100__weak__component str Cluster ID for weak component built from protein_seqsim_max metric with 100 threshold -protein_seqsim_max__70__strong__component str Cluster ID for strong component built from protein_seqsim_max metric with 70 threshold -protein_seqsim_max__95__strong__component str Cluster ID for strong component built from protein_seqsim_max metric with 95 threshold -protein_seqsim_max__100__strong__component str Cluster ID for strong component built from protein_seqsim_max metric with 100 threshold -protein_seqsim_qcov_max__50__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_max metric with 50 threshold -protein_seqsim_qcov_max__70__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_max metric with 70 threshold -protein_seqsim_qcov_max__95__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_max metric with 95 threshold -protein_seqsim_qcov_max__100__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_max metric with 100 threshold -protein_seqsim_qcov_max__50__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_max metric with 50 threshold -protein_seqsim_qcov_max__70__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_max metric with 70 threshold -protein_seqsim_qcov_max__95__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_max metric with 95 threshold -protein_seqsim_qcov_max__100__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_max metric with 100 threshold -protein_seqsim_qcov_weighted_max__50__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_max metric with 50 threshold -protein_seqsim_qcov_weighted_max__70__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_max metric with 70 threshold -protein_seqsim_qcov_weighted_max__95__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_max metric with 95 threshold -protein_seqsim_qcov_weighted_max__100__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_max metric with 100 threshold -protein_seqsim_qcov_weighted_max__50__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_max metric with 50 threshold -protein_seqsim_qcov_weighted_max__70__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_max metric with 70 threshold -protein_seqsim_qcov_weighted_max__95__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_max metric with 95 threshold -protein_seqsim_qcov_weighted_max__100__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_max metric with 100 threshold -protein_seqsim_qcov_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_sum metric with 50 threshold -protein_seqsim_qcov_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_sum metric with 70 threshold -protein_seqsim_qcov_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_sum metric with 95 threshold -protein_seqsim_qcov_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_seqsim_qcov_weighted_sum metric with 100 threshold -protein_seqsim_qcov_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_sum metric with 50 threshold -protein_seqsim_qcov_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_sum metric with 70 threshold -protein_seqsim_qcov_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_sum metric with 95 threshold -protein_seqsim_qcov_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_seqsim_qcov_weighted_sum metric with 100 threshold -protein_seqsim_weighted_max__70__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_max metric with 70 threshold -protein_seqsim_weighted_max__95__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_max metric with 95 threshold -protein_seqsim_weighted_max__100__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_max metric with 100 threshold -protein_seqsim_weighted_max__70__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_max metric with 70 threshold -protein_seqsim_weighted_max__95__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_max metric with 95 threshold -protein_seqsim_weighted_max__100__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_max metric with 100 threshold -protein_seqsim_weighted_sum__50__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_sum metric with 50 threshold -protein_seqsim_weighted_sum__70__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_sum metric with 70 threshold -protein_seqsim_weighted_sum__95__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_sum metric with 95 threshold -protein_seqsim_weighted_sum__100__weak__component str Cluster ID for weak component built from protein_seqsim_weighted_sum metric with 100 threshold -protein_seqsim_weighted_sum__50__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_sum metric with 50 threshold -protein_seqsim_weighted_sum__70__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_sum metric with 70 threshold -protein_seqsim_weighted_sum__95__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_sum metric with 95 threshold -protein_seqsim_weighted_sum__100__strong__component str Cluster ID for strong component built from protein_seqsim_weighted_sum metric with 100 threshold -tanimoto_similarity_max__30__weak__component str Cluster ID for weak component built from tanimoto_similarity_max metric with 30 threshold -tanimoto_similarity_max__50__weak__component str Cluster ID for weak component built from tanimoto_similarity_max metric with 50 threshold -tanimoto_similarity_max__70__weak__component str Cluster ID for weak component built from tanimoto_similarity_max metric with 70 threshold -tanimoto_similarity_max__95__weak__component str Cluster ID for weak component built from tanimoto_similarity_max metric with 95 threshold -tanimoto_similarity_max__100__weak__component str Cluster ID for weak component built from tanimoto_similarity_max metric with 100 threshold -tanimoto_similarity_max__30__strong__component str Cluster ID for strong component built from tanimoto_similarity_max metric with 30 threshold -tanimoto_similarity_max__50__strong__component str Cluster ID for strong component built from tanimoto_similarity_max metric with 50 threshold -tanimoto_similarity_max__70__strong__component str Cluster ID for strong component built from tanimoto_similarity_max metric with 70 threshold -tanimoto_similarity_max__95__strong__component str Cluster ID for strong component built from tanimoto_similarity_max metric with 95 threshold -tanimoto_similarity_max__100__strong__component str Cluster ID for strong component built from tanimoto_similarity_max metric with 100 threshold -pli_qcov__50__community str Cluster ID for community built from pli_qcov metric with 50 threshold -pli_qcov__70__community str Cluster ID for community built from pli_qcov metric with 70 threshold -pli_qcov__95__community str Cluster ID for community built from pli_qcov metric with 95 threshold -pli_qcov__100__community str Cluster ID for community built from pli_qcov metric with 100 threshold -pli_unique_qcov__0__community str Cluster ID for community built from pli_unique_qcov metric with 0 threshold -pli_unique_qcov__50__community str Cluster ID for community built from pli_unique_qcov metric with 50 threshold -pli_unique_qcov__70__community str Cluster ID for community built from pli_unique_qcov metric with 70 threshold -pli_unique_qcov__95__community str Cluster ID for community built from pli_unique_qcov metric with 95 threshold -pli_unique_qcov__100__community str Cluster ID for community built from pli_unique_qcov metric with 100 threshold -pocket_fident__50__community str Cluster ID for community built from pocket_fident metric with 50 threshold -pocket_fident__70__community str Cluster ID for community built from pocket_fident metric with 70 threshold -pocket_fident__95__community str Cluster ID for community built from pocket_fident metric with 95 threshold -pocket_fident__100__community str Cluster ID for community built from pocket_fident metric with 100 threshold -pocket_fident_qcov__50__community str Cluster ID for community built from pocket_fident_qcov metric with 50 threshold -pocket_fident_qcov__70__community str Cluster ID for community built from pocket_fident_qcov metric with 70 threshold -pocket_fident_qcov__95__community str Cluster ID for community built from pocket_fident_qcov metric with 95 threshold -pocket_fident_qcov__100__community str Cluster ID for community built from pocket_fident_qcov metric with 100 threshold -pocket_lddt__50__community str Cluster ID for community built from pocket_lddt metric with 50 threshold -pocket_lddt__70__community str Cluster ID for community built from pocket_lddt metric with 70 threshold -pocket_lddt__95__community str Cluster ID for community built from pocket_lddt metric with 95 threshold -pocket_lddt__100__community str Cluster ID for community built from pocket_lddt metric with 100 threshold -pocket_lddt_qcov__50__community str Cluster ID for community built from pocket_lddt_qcov metric with 50 threshold -pocket_lddt_qcov__70__community str Cluster ID for community built from pocket_lddt_qcov metric with 70 threshold -pocket_lddt_qcov__95__community str Cluster ID for community built from pocket_lddt_qcov metric with 95 threshold -pocket_lddt_qcov__100__community str Cluster ID for community built from pocket_lddt_qcov metric with 100 threshold -pocket_qcov__50__community str Cluster ID for community built from pocket_qcov metric with 50 threshold -pocket_qcov__70__community str Cluster ID for community built from pocket_qcov metric with 70 threshold -pocket_qcov__95__community str Cluster ID for community built from pocket_qcov metric with 95 threshold -pocket_qcov__100__community str Cluster ID for community built from pocket_qcov metric with 100 threshold -protein_fident_max__50__community str Cluster ID for community built from protein_fident_max metric with 50 threshold -protein_fident_max__70__community str Cluster ID for community built from protein_fident_max metric with 70 threshold -protein_fident_max__95__community str Cluster ID for community built from protein_fident_max metric with 95 threshold -protein_fident_max__100__community str Cluster ID for community built from protein_fident_max metric with 100 threshold -protein_fident_qcov_max__50__community str Cluster ID for community built from protein_fident_qcov_max metric with 50 threshold -protein_fident_qcov_max__70__community str Cluster ID for community built from protein_fident_qcov_max metric with 70 threshold -protein_fident_qcov_max__95__community str Cluster ID for community built from protein_fident_qcov_max metric with 95 threshold -protein_fident_qcov_max__100__community str Cluster ID for community built from protein_fident_qcov_max metric with 100 threshold -protein_fident_qcov_weighted_max__50__community str Cluster ID for community built from protein_fident_qcov_weighted_max metric with 50 threshold -protein_fident_qcov_weighted_max__70__community str Cluster ID for community built from protein_fident_qcov_weighted_max metric with 70 threshold -protein_fident_qcov_weighted_max__95__community str Cluster ID for community built from protein_fident_qcov_weighted_max metric with 95 threshold -protein_fident_qcov_weighted_max__100__community str Cluster ID for community built from protein_fident_qcov_weighted_max metric with 100 threshold -protein_fident_qcov_weighted_sum__50__community str Cluster ID for community built from protein_fident_qcov_weighted_sum metric with 50 threshold -protein_fident_qcov_weighted_sum__70__community str Cluster ID for community built from protein_fident_qcov_weighted_sum metric with 70 threshold -protein_fident_qcov_weighted_sum__95__community str Cluster ID for community built from protein_fident_qcov_weighted_sum metric with 95 threshold -protein_fident_qcov_weighted_sum__100__community str Cluster ID for community built from protein_fident_qcov_weighted_sum metric with 100 threshold -protein_fident_weighted_max__50__community str Cluster ID for community built from protein_fident_weighted_max metric with 50 threshold -protein_fident_weighted_max__70__community str Cluster ID for community built from protein_fident_weighted_max metric with 70 threshold -protein_fident_weighted_max__95__community str Cluster ID for community built from protein_fident_weighted_max metric with 95 threshold -protein_fident_weighted_max__100__community str Cluster ID for community built from protein_fident_weighted_max metric with 100 threshold -protein_fident_weighted_sum__50__community str Cluster ID for community built from protein_fident_weighted_sum metric with 50 threshold -protein_fident_weighted_sum__70__community str Cluster ID for community built from protein_fident_weighted_sum metric with 70 threshold -protein_fident_weighted_sum__95__community str Cluster ID for community built from protein_fident_weighted_sum metric with 95 threshold -protein_fident_weighted_sum__100__community str Cluster ID for community built from protein_fident_weighted_sum metric with 100 threshold -protein_lddt_max__70__community str Cluster ID for community built from protein_lddt_max metric with 70 threshold -protein_lddt_max__95__community str Cluster ID for community built from protein_lddt_max metric with 95 threshold -protein_lddt_max__100__community str Cluster ID for community built from protein_lddt_max metric with 100 threshold -protein_lddt_qcov_max__50__community str Cluster ID for community built from protein_lddt_qcov_max metric with 50 threshold -protein_lddt_qcov_max__70__community str Cluster ID for community built from protein_lddt_qcov_max metric with 70 threshold -protein_lddt_qcov_max__95__community str Cluster ID for community built from protein_lddt_qcov_max metric with 95 threshold -protein_lddt_qcov_max__100__community str Cluster ID for community built from protein_lddt_qcov_max metric with 100 threshold -protein_lddt_qcov_weighted_max__50__community str Cluster ID for community built from protein_lddt_qcov_weighted_max metric with 50 threshold -protein_lddt_qcov_weighted_max__70__community str Cluster ID for community built from protein_lddt_qcov_weighted_max metric with 70 threshold -protein_lddt_qcov_weighted_max__95__community str Cluster ID for community built from protein_lddt_qcov_weighted_max metric with 95 threshold -protein_lddt_qcov_weighted_max__100__community str Cluster ID for community built from protein_lddt_qcov_weighted_max metric with 100 threshold -protein_lddt_qcov_weighted_sum__50__community str Cluster ID for community built from protein_lddt_qcov_weighted_sum metric with 50 threshold -protein_lddt_qcov_weighted_sum__70__community str Cluster ID for community built from protein_lddt_qcov_weighted_sum metric with 70 threshold -protein_lddt_qcov_weighted_sum__95__community str Cluster ID for community built from protein_lddt_qcov_weighted_sum metric with 95 threshold -protein_lddt_qcov_weighted_sum__100__community str Cluster ID for community built from protein_lddt_qcov_weighted_sum metric with 100 threshold -protein_lddt_weighted_max__70__community str Cluster ID for community built from protein_lddt_weighted_max metric with 70 threshold -protein_lddt_weighted_max__95__community str Cluster ID for community built from protein_lddt_weighted_max metric with 95 threshold -protein_lddt_weighted_max__100__community str Cluster ID for community built from protein_lddt_weighted_max metric with 100 threshold -protein_lddt_weighted_sum__50__community str Cluster ID for community built from protein_lddt_weighted_sum metric with 50 threshold -protein_lddt_weighted_sum__70__community str Cluster ID for community built from protein_lddt_weighted_sum metric with 70 threshold -protein_lddt_weighted_sum__95__community str Cluster ID for community built from protein_lddt_weighted_sum metric with 95 threshold -protein_lddt_weighted_sum__100__community str Cluster ID for community built from protein_lddt_weighted_sum metric with 100 threshold -protein_qcov_weighted_sum__100__community str Cluster ID for community built from protein_qcov_weighted_sum metric with 100 threshold -protein_seqsim_max__70__community str Cluster ID for community built from protein_seqsim_max metric with 70 threshold -protein_seqsim_max__95__community str Cluster ID for community built from protein_seqsim_max metric with 95 threshold -protein_seqsim_max__100__community str Cluster ID for community built from protein_seqsim_max metric with 100 threshold -protein_seqsim_qcov_max__50__community str Cluster ID for community built from protein_seqsim_qcov_max metric with 50 threshold -protein_seqsim_qcov_max__70__community str Cluster ID for community built from protein_seqsim_qcov_max metric with 70 threshold -protein_seqsim_qcov_max__95__community str Cluster ID for community built from protein_seqsim_qcov_max metric with 95 threshold -protein_seqsim_qcov_max__100__community str Cluster ID for community built from protein_seqsim_qcov_max metric with 100 threshold -protein_seqsim_qcov_weighted_max__50__community str Cluster ID for community built from protein_seqsim_qcov_weighted_max metric with 50 threshold -protein_seqsim_qcov_weighted_max__70__community str Cluster ID for community built from protein_seqsim_qcov_weighted_max metric with 70 threshold -protein_seqsim_qcov_weighted_max__95__community str Cluster ID for community built from protein_seqsim_qcov_weighted_max metric with 95 threshold -protein_seqsim_qcov_weighted_max__100__community str Cluster ID for community built from protein_seqsim_qcov_weighted_max metric with 100 threshold -protein_seqsim_qcov_weighted_sum__50__community str Cluster ID for community built from protein_seqsim_qcov_weighted_sum metric with 50 threshold -protein_seqsim_qcov_weighted_sum__70__community str Cluster ID for community built from protein_seqsim_qcov_weighted_sum metric with 70 threshold -protein_seqsim_qcov_weighted_sum__95__community str Cluster ID for community built from protein_seqsim_qcov_weighted_sum metric with 95 threshold -protein_seqsim_qcov_weighted_sum__100__community str Cluster ID for community built from protein_seqsim_qcov_weighted_sum metric with 100 threshold -protein_seqsim_weighted_max__70__community str Cluster ID for community built from protein_seqsim_weighted_max metric with 70 threshold -protein_seqsim_weighted_max__95__community str Cluster ID for community built from protein_seqsim_weighted_max metric with 95 threshold -protein_seqsim_weighted_max__100__community str Cluster ID for community built from protein_seqsim_weighted_max metric with 100 threshold -protein_seqsim_weighted_sum__50__community str Cluster ID for community built from protein_seqsim_weighted_sum metric with 50 threshold -protein_seqsim_weighted_sum__70__community str Cluster ID for community built from protein_seqsim_weighted_sum metric with 70 threshold -protein_seqsim_weighted_sum__95__community str Cluster ID for community built from protein_seqsim_weighted_sum metric with 95 threshold -protein_seqsim_weighted_sum__100__community str Cluster ID for community built from protein_seqsim_weighted_sum metric with 100 threshold -tanimoto_similarity_max__30__community str Cluster ID for community built from tanimoto_similarity_max metric with 30 threshold -tanimoto_similarity_max__50__community str Cluster ID for community built from tanimoto_similarity_max metric with 50 threshold -tanimoto_similarity_max__70__community str Cluster ID for community built from tanimoto_similarity_max metric with 70 threshold -tanimoto_similarity_max__95__community str Cluster ID for community built from tanimoto_similarity_max metric with 95 threshold -tanimoto_similarity_max__100__community str Cluster ID for community built from tanimoto_similarity_max metric with 100 threshold diff --git a/src/plinder/data/column_descriptions/system.tsv b/src/plinder/data/column_descriptions/system.tsv deleted file mode 100644 index c120d5e46..000000000 --- a/src/plinder/data/column_descriptions/system.tsv +++ /dev/null @@ -1,30 +0,0 @@ -Name Type Description -system_biounit_id str Biounit ID -system_protein_chains_asym_id list[str] Interacting protein chains of the system -system_id_no_biounit str ID of the system without the biounit -system_ligand_chains list[str] Ligand chains of the system -system_num_pocket_residues int Number of pocket residues of the system -system_proper_num_pocket_residues int Number of pocket residues of the system excluding ions and artifacts -system_num_interactions int Number of interactions of the system -system_proper_num_interactions int Number of interactions of the system -system_num_unique_interactions int Number of unique interactions of the system -system_proper_num_unique_interactions int Number of unique interactions of the system -system_num_covalent_ligands int Number of covalent ligands of the system -system_proper_num_covalent_ligands int Number of covalent ligands of the system -system_id str ID of the system -system_type str Type of the system (one of: holo, ion, artifact) -system_has_kinase_inhibitor bool Whether the system has a kinase inhibitor -system_has_binding_affinity bool Whether any ligand in the system has a binding affinity from BindingDB -system_num_protein_chains int Number of interacting protein chains of the system -system_proper_num_protein_chains int Number of interacting protein chains of the system excluding ions and artifacts -system_num_ligand_chains int Number of ligand chains of the system -system_proper_num_ligand_chains int Number of ligand chains of the system excluding ions and artifacts -system_num_crystal_contacted_residues int Number of residues from other symmetry mates which are in contact with any ligand in the system. -system_num_atoms_with_crystal_contacts int Number of atoms in the system ligands which are in contact with residues from other symmetry mates. -system_num_heavy_atoms int | None Number of heavy atoms in the system ligands -system_num_resolved_heavy_atoms int | None Number of resolved heavy atoms in the system ligands -system_ligand_max_qed float Maximum QED of the system ligands -system_ligand_max_molecular_weight float Maximum molecular weight of the system ligands -system_proper_ligand_max_molecular_weight float Maximum molecular weight of the system ligands excluding ions and artifacts -system_num_unresolved_heavy_atoms int | None Number of unresolved heavy atoms in the system ligands -system_fraction_atoms_with_crystal_contacts float | None Fraction of atoms in the system ligands which are in contact with residues from other symmetry mates. diff --git a/src/plinder/data/column_descriptions/system_ligand_chains.tsv b/src/plinder/data/column_descriptions/system_ligand_chains.tsv deleted file mode 100644 index b8285d613..000000000 --- a/src/plinder/data/column_descriptions/system_ligand_chains.tsv +++ /dev/null @@ -1,6 +0,0 @@ -Name Type Description -system_ligand_chains_asym_id list[str] Chain asymmetric id -system_ligand_chains_auth_id list[str] Chain author id -system_ligand_chains_entity_id list[str] Chain entity id -system_ligand_chains_length list[int] SEQRES length -system_ligand_chains_num_unresolved_residues list[int] Number of unresolved residues (SEQRES length - len(residues)) diff --git a/src/plinder/data/column_descriptions/system_ligand_chains_validation.tsv b/src/plinder/data/column_descriptions/system_ligand_chains_validation.tsv deleted file mode 100644 index 7ac56acb8..000000000 --- a/src/plinder/data/column_descriptions/system_ligand_chains_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -system_ligand_chains_validation_num_residues list[int] Number of residues in the list -system_ligand_chains_validation_num_processed_residues list[int] Number of processed residues in the list -system_ligand_chains_validation_percent_processed_residues list[float] Percentage of processed residues in the list -system_ligand_chains_validation_average_rsr list[float] Average Real-Space R-value across all residues in the list -system_ligand_chains_validation_average_rsrz list[float] Average Real-Space R-value Z-score across all residues in the list -system_ligand_chains_validation_average_rscc list[float] Average Real-Space Correlation Coefficient across all residues in the list -system_ligand_chains_validation_average_occupancy list[float] Average occupancy across all residues in the list -system_ligand_chains_validation_percent_rsr_under_threshold list[float] Percentage of residues with RSR under the threshold -system_ligand_chains_validation_percent_rscc_over_threshold list[float] Percentage of residues with RSCC over the threshold -system_ligand_chains_validation_percent_occupancy_over_threshold list[float] Percentage of residues with occupancy over the threshold -system_ligand_chains_validation_average_b_factor list[float] Average B factor across all residues in the list -system_ligand_chains_validation_unknown_residue_count list[int] Number of unknown residues in the list -system_ligand_chains_validation_atom_count list[int] Number of atoms across all residues in the list -system_ligand_chains_validation_heavy_atom_count list[int] Number of heavy atoms across all residues in the list -system_ligand_chains_validation_num_unresolved_heavy_atoms list[int] Number of unresolved heavy atoms across all residues in the list -system_ligand_chains_validation_max_alt_count list[int] The highest number of configurations in a single residue in the list -system_ligand_chains_validation_percent_outliers_chirality list[float] Percent outliers for chirality -system_ligand_chains_validation_percent_outliers_clashes list[float] Percent outliers for clashes -system_ligand_chains_validation_percent_outliers_density list[float] Percent outliers for density -system_ligand_chains_validation_percent_outliers_geometry list[float] Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/system_ligand_validation.tsv b/src/plinder/data/column_descriptions/system_ligand_validation.tsv deleted file mode 100644 index edcb6deb2..000000000 --- a/src/plinder/data/column_descriptions/system_ligand_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -system_ligand_validation_num_residues int Number of residues in the list -system_ligand_validation_num_processed_residues int Number of processed residues in the list -system_ligand_validation_percent_processed_residues float Percentage of processed residues in the list -system_ligand_validation_average_rsr float Average Real-Space R-value across all residues in the list -system_ligand_validation_average_rsrz float Average Real-Space R-value Z-score across all residues in the list -system_ligand_validation_average_rscc float Average Real-Space Correlation Coefficient across all residues in the list -system_ligand_validation_average_occupancy float Average occupancy across all residues in the list -system_ligand_validation_percent_rsr_under_threshold float Percentage of residues with RSR under the threshold -system_ligand_validation_percent_rscc_over_threshold float Percentage of residues with RSCC over the threshold -system_ligand_validation_percent_occupancy_over_threshold float Percentage of residues with occupancy over the threshold -system_ligand_validation_average_b_factor float Average B factor across all residues in the list -system_ligand_validation_unknown_residue_count int Number of unknown residues in the list -system_ligand_validation_atom_count int Number of atoms across all residues in the list -system_ligand_validation_heavy_atom_count int Number of heavy atoms across all residues in the list -system_ligand_validation_num_unresolved_heavy_atoms int Number of unresolved heavy atoms across all residues in the list -system_ligand_validation_max_alt_count int The highest number of configurations in a single residue in the list -system_ligand_validation_percent_outliers_chirality float Percent outliers for chirality -system_ligand_validation_percent_outliers_clashes float Percent outliers for clashes -system_ligand_validation_percent_outliers_density float Percent outliers for density -system_ligand_validation_percent_outliers_geometry float Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/system_pocket.tsv b/src/plinder/data/column_descriptions/system_pocket.tsv deleted file mode 100644 index 3db5ca587..000000000 --- a/src/plinder/data/column_descriptions/system_pocket.tsv +++ /dev/null @@ -1,10 +0,0 @@ -Name Type Description -system_pocket_CATH str CATH domain for the pocket -system_pocket_ECOD str ECOD domain for the pocket -system_pocket_ECOD_t_name str ECOD_t_name domain for the pocket -system_pocket_Pfam str Pfam domain for the pocket -system_pocket_SCOP2 str SCOP2 domain for the pocket -system_pocket_SCOP2B str SCOP2B domain for the pocket -system_pocket_PANTHER str PANTHER domain for the pocket -system_pocket_UniProt str UniProt domain for the pocket -system_pocket_kinase_name str kinase_name domain for the pocket diff --git a/src/plinder/data/column_descriptions/system_pocket_validation.tsv b/src/plinder/data/column_descriptions/system_pocket_validation.tsv deleted file mode 100644 index 87dc5dc00..000000000 --- a/src/plinder/data/column_descriptions/system_pocket_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -system_pocket_validation_num_residues int Number of residues in the list -system_pocket_validation_num_processed_residues int Number of processed residues in the list -system_pocket_validation_percent_processed_residues float Percentage of processed residues in the list -system_pocket_validation_average_rsr float Average Real-Space R-value across all residues in the list -system_pocket_validation_average_rsrz float Average Real-Space R-value Z-score across all residues in the list -system_pocket_validation_average_rscc float Average Real-Space Correlation Coefficient across all residues in the list -system_pocket_validation_average_occupancy float Average occupancy across all residues in the list -system_pocket_validation_percent_rsr_under_threshold float Percentage of residues with RSR under the threshold -system_pocket_validation_percent_rscc_over_threshold float Percentage of residues with RSCC over the threshold -system_pocket_validation_percent_occupancy_over_threshold float Percentage of residues with occupancy over the threshold -system_pocket_validation_average_b_factor float Average B factor across all residues in the list -system_pocket_validation_unknown_residue_count int Number of unknown residues in the list -system_pocket_validation_atom_count int Number of atoms across all residues in the list -system_pocket_validation_heavy_atom_count int Number of heavy atoms across all residues in the list -system_pocket_validation_num_unresolved_heavy_atoms int Number of unresolved heavy atoms across all residues in the list -system_pocket_validation_max_alt_count int The highest number of configurations in a single residue in the list -system_pocket_validation_percent_outliers_chirality float Percent outliers for chirality -system_pocket_validation_percent_outliers_clashes float Percent outliers for clashes -system_pocket_validation_percent_outliers_density float Percent outliers for density -system_pocket_validation_percent_outliers_geometry float Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/system_protein_chains.tsv b/src/plinder/data/column_descriptions/system_protein_chains.tsv deleted file mode 100644 index c7d3d5dfc..000000000 --- a/src/plinder/data/column_descriptions/system_protein_chains.tsv +++ /dev/null @@ -1,6 +0,0 @@ -Name Type Description -system_protein_chains_asym_id list[str] Chain asymmetric id -system_protein_chains_auth_id list[str] Chain author id -system_protein_chains_entity_id list[str] Chain entity id -system_protein_chains_length list[int] SEQRES length -system_protein_chains_num_unresolved_residues list[int] Number of unresolved residues (SEQRES length - len(residues)) diff --git a/src/plinder/data/column_descriptions/system_protein_chains_validation.tsv b/src/plinder/data/column_descriptions/system_protein_chains_validation.tsv deleted file mode 100644 index ec0d4598e..000000000 --- a/src/plinder/data/column_descriptions/system_protein_chains_validation.tsv +++ /dev/null @@ -1,21 +0,0 @@ -Name Type Description -system_protein_chains_validation_num_residues list[int] Number of residues in the list -system_protein_chains_validation_num_processed_residues list[int] Number of processed residues in the list -system_protein_chains_validation_percent_processed_residues list[float] Percentage of processed residues in the list -system_protein_chains_validation_average_rsr list[float] Average Real-Space R-value across all residues in the list -system_protein_chains_validation_average_rsrz list[float] Average Real-Space R-value Z-score across all residues in the list -system_protein_chains_validation_average_rscc list[float] Average Real-Space Correlation Coefficient across all residues in the list -system_protein_chains_validation_average_occupancy list[float] Average occupancy across all residues in the list -system_protein_chains_validation_percent_rsr_under_threshold list[float] Percentage of residues with RSR under the threshold -system_protein_chains_validation_percent_rscc_over_threshold list[float] Percentage of residues with RSCC over the threshold -system_protein_chains_validation_percent_occupancy_over_threshold list[float] Percentage of residues with occupancy over the threshold -system_protein_chains_validation_average_b_factor list[float] Average B factor across all residues in the list -system_protein_chains_validation_unknown_residue_count list[int] Number of unknown residues in the list -system_protein_chains_validation_atom_count list[int] Number of atoms across all residues in the list -system_protein_chains_validation_heavy_atom_count list[int] Number of heavy atoms across all residues in the list -system_protein_chains_validation_num_unresolved_heavy_atoms list[int] Number of unresolved heavy atoms across all residues in the list -system_protein_chains_validation_max_alt_count list[int] The highest number of configurations in a single residue in the list -system_protein_chains_validation_percent_outliers_chirality list[float] Percent outliers for chirality -system_protein_chains_validation_percent_outliers_clashes list[float] Percent outliers for clashes -system_protein_chains_validation_percent_outliers_density list[float] Percent outliers for density -system_protein_chains_validation_percent_outliers_geometry list[float] Percent outliers for geometry diff --git a/src/plinder/data/column_descriptions/tables/alignment_chain_lookup.tsv b/src/plinder/data/column_descriptions/tables/alignment_chain_lookup.tsv new file mode 100644 index 000000000..0d4ff0b41 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/alignment_chain_lookup.tsv @@ -0,0 +1,6 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +chain_asym_id string Chain asymmetric id +chain_auth_id string Chain author id +selected_residue_numbers list Source-mmCIF residue numbers selected by any ligand pocket or protein interface, ordered by selected_residue_indices +selected_residue_indices list Zero-based resolved-chain indices corresponding positionally to selected_residue_numbers diff --git a/src/plinder/data/column_descriptions/tables/annotation.tsv b/src/plinder/data/column_descriptions/tables/annotation.tsv new file mode 100644 index 000000000..9df496e19 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/annotation.tsv @@ -0,0 +1,129 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +system_biounit_id string Biounit ID +system_id_legacy string Historical system ID using global assembly-operation chain instances +system_receptor_type string Receptor polymer composition: protein, DNA, RNA, other, or a +-joined combination +system_protein_chains_asym_id list Chain asymmetric id +system_num_pocket_residues int64 Number of pocket residues of the system +system_proper_num_pocket_residues int64 Number of pocket residues of the system excluding ions and artifacts +system_num_interactions int64 Number of interactions of the system +system_proper_num_interactions int64 Number of interactions of the system excluding ions and artifacts +system_num_unique_interactions int64 Number of unique interactions of the system +system_proper_num_unique_interactions int64 Number of unique interactions of the system excluding ions and artifacts +system_num_covalent_ligands int64 Number of covalent ligands of the system +system_proper_num_covalent_ligands int64 Number of covalent ligands of the system excluding ions and artifacts +system_id string ID of the system +system_type string Type of the system (one of: holo, ion, artifact) +system_num_protein_chains int64 Number of interacting receptor chains of the system. +system_proper_num_protein_chains int64 Number of interacting receptor chains excluding ions and artifacts. +system_num_ligand_chains int64 Number of ligand chains of the system +system_proper_num_ligand_chains int64 Number of ligand chains of the system excluding ions and artifacts +system_num_crystal_contacted_residues int64 Number of residues from other symmetry mates which are in contact with any ligand in the system. +system_num_atoms_with_crystal_contacts int64 Number of atoms in the system ligands which are in contact with residues from other symmetry mates. +system_num_heavy_atoms double Number of heavy atoms in the system ligands +system_num_resolved_heavy_atoms int64 Number of resolved heavy atoms in the system ligands +system_ligand_max_qed double Maximum QED of the system ligands +system_ligand_max_molecular_weight double Maximum molecular weight of the system ligands +system_proper_ligand_max_molecular_weight double Maximum molecular weight of the system ligands excluding ions and artifacts +system_num_unresolved_heavy_atoms double Number of unresolved heavy atoms in the system ligands +system_fraction_atoms_with_crystal_contacts double Fraction of atoms in the system ligands which are in contact with residues from other symmetry mates. +system_pass_validation_criteria bool Whether the system passes validation criteria +system_ligand_chains_asym_id list Chain asymmetric id +system_water_residues list Interacting water residues encoded as ._ +ligand_id_legacy string Historical ligand ID using global assembly-operation chain instances +ligand_asym_id string Ligand chain asymmetric id +ligand_instance int64 Biounit instance ID +ligand_ccd_code string Ligand Chemical Component Dictionary (CCD) code +ligand_molecule_type string Ligand molecule type derived from the mmCIF entity polymer type: SMALLMOLECULE, PEPTIDE, DNA, RNA, MIXED, SACCHARIDE, MACROCYCLES, or UNKNOWN +ligand_bird_id string BIRD/PRD reference-molecule id (PRD_xxxxxx) for multi-component ligands, from pdbx_molecule +ligand_is_subject_of_investigation double Whether a component of this ligand is a depositor-flagged SUBJECT OF INVESTIGATION (_pdbx_entity_instance_feature); null when the entry lacks the annotation, i.e. most entries deposited before ~2019 +ligand_smiles string Ligand SMILES from CCD lookup or resolved 3D; for composite ligands, the valid representation with more heavy atoms is used and resolved connectivity wins ties +ligand_resolved_smiles string SMILES from resolved 3D coordinates: bond orders from CCD template, stereochemistry from 3D geometry +ligand_resolved_stereo_matches_template bool Whether resolved 3D stereo matches CCD template (True if achiral; None if no template) +ligand_molecular_weight double Molecular weight +ligand_crippen_clogp double Ligand Crippen MlogP, see https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html +ligand_num_rot_bonds double Number of rotatable bonds +ligand_num_hbd double Number of hydrogen bond donors +ligand_num_hba double Number of hydrogen bond acceptors +ligand_num_rings double Number of rings +ligand_num_heavy_atoms double Number of heavy atoms +ligand_is_covalent bool Indicator of whether a ligand is a covalent ligand +ligand_covalent_linkages list Covalent links from _struct_conn (conn_type_id='covale') as receptor_end__ligand_end; each end is {auth_seq}:{comp_id}:{asym}:{label_seq}:{atom} (auth_seq_id with insertion code, label_comp_id, label_asym_id, label_seq_id or '.' for non-polymers, label_atom_id), the residue address shared with ligand_unresolved_atoms and chain_modified_residues +ligand_failed_interaction_types list Interaction types whose calculation failed for this ligand; counts for these types may be incomplete +ligand_contact_area double Voronota-LT contact area in square angstroms between the ligand and the receptor polymer chains of its biological assembly; null when the assembly tessellation was skipped or failed +ligand_num_resolved_heavy_atoms int64 Number of resolved heavy atoms in a ligand +ligand_num_unresolved_heavy_atoms double Number of unresolved heavy atoms in a ligand: wwPDB unobserved or zero-occupancy atom records, else CCD template minus resolved atoms, else reference SMILES count minus resolved atoms +ligand_unresolved_atoms list Heavy atoms missing from the ligand model as {auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}, the residue address of ligand_covalent_linkages; from wwPDB unobserved or zero-occupancy atom records, else the CCD template minus resolved atoms; leaving atoms of polymer and linked residues excluded +ligand_tpsa double Topological polar surface area +ligand_qed double Ligand QED score, a measure of drug-likeness, see https://www.rdkit.org/new_docs/source/rdkit.Chem.QED.html +ligand_is_ion bool Indicator of whether a ligand is an ion +ligand_is_lipinski bool Indicator of whether a ligand satisfies Lipinski Ro5 +ligand_is_fragment bool Indicator of whether a ligand satisfies fragment Ro3 +ligand_is_monosaccharide bool Indicator of whether a ligand contains one saccharide unit +ligand_is_oligosaccharide bool Indicator of whether a ligand contains multiple saccharide units +ligand_is_mononucleotide bool Indicator of whether a ligand contains one nucleotide unit +ligand_is_oligonucleotide bool Indicator of whether a ligand contains multiple nucleotide units +ligand_is_monopeptide bool Indicator of whether a ligand contains one peptide unit +ligand_is_oligopeptide bool Indicator of whether a ligand contains multiple peptide units +ligand_is_cofactor bool Indicator of whether a ligand is a cofactor +ligand_in_artifact_list bool Indicator of whether a ligand is in the artifact list +ligand_is_artifact bool Indicator of whether a ligand is an artifact +ligand_is_other bool Indicator of whether a ligand type is not classified as any types of small molecule (Lipinski, Fragment or covalent), ion, cofactor, mono/oligo (peptide, saccharide or nucleotide) or artifact +ligand_is_invalid bool Indicator of whether a ligand is invalid +ligand_unique_ccd_code string Ligand representative CCD code after de-duplicating +ligand__is_multi_residue bool Whether deposited residue membership proves a composite ligand. +ligand_member_asym_ids list Asym IDs of every chain this (possibly merged) ligand spans. +ligand_protein_chains_asym_id list Chain asymmetric id +ligand_num_interacting_residues int64 Number of residues interacting with a given ligand. +ligand_num_neighboring_residues int64 Total count of receptor residues (protein/NA) within neighboring threshold. +ligand_is_proper bool Check if ligand is a proper ligand (not an ion or artifact) +ligand_num_interactions int64 Number of interactions for a given ligand. +ligand_num_unique_interactions int64 Number of unique interactions +ligand_num_crystal_contacted_residues int64 Number of residues from other symmetry mates which are in contact with this ligand. +ligand_num_atoms_with_crystal_contacts int64 Number of atoms in this ligand which are in contact with residues from other symmetry mates. +ligand_fraction_atoms_with_crystal_contacts double Fraction of atoms in this ligand which are in contact with residues from other symmetry mates. +ligand_num_pocket_residues int64 Number of residues in the ligand's binding pocket. +ligand_id string Unique identifier for a given ligand. +ligand_instance_chain string Instance chain for a given ligand. +ligand_residue_numbers list Resolved ligand residue numbers used to reconstruct this ligand from the source mmCIF +ligand_instance_chains list All instance chains this ligand spans (several for a multi-chain covalent ligand); used to reconstruct the whole-molecule SDF from the source mmCIF +ligand_water_residues list Interacting water residues encoded as ._ +ligand_interactions list Protein-ligand interactions encoded by receptor chain, residue number, and interaction type +ligand_contact_area_chains list Instance chains in Voronota-LT contact with the ligand, receptor and ligand chains alike, positionally aligned with ligand_contact_area_values +ligand_contact_area_values list Voronota-LT contact area in square angstroms between the ligand and each chain in ligand_contact_area_chains +ligand_pocket_unresolved_atoms list Heavy atoms missing from pocket residues as {auth_seq}:{comp_id}:{asym}:{label_seq}:{atom}, the residue address of ligand_covalent_linkages +ligand_auth_id string Author chain ID of the ligand +ligand_interacting_residues list Dictionary of interacting residues, with {instance}.{chain} key and residue number value +ligand_neighboring_residues list Dictionary of neighboring residues, with {instance}.{chain} key and residue number value +biounit_num_ligands int64 Number of ligands in the biological assembly +biounit_num_unique_ccd_codes int64 Number of distinct ligand CCD codes in the biological assembly +biounit_num_proper_ligands int64 Number of proper ligands in the biological assembly +system_ligand_has_lipinski bool Whether the system has a Lipinski ligand +system_ligand_has_cofactor bool Whether the system has a cofactor ligand +system_ligand_has_fragment bool Whether the system has a fragment ligand +system_ligand_has_monosaccharide bool Whether the system has a ligand containing one saccharide unit +system_ligand_has_oligosaccharide bool Whether the system has a ligand containing multiple saccharide units +system_ligand_has_mononucleotide bool Whether the system has a ligand containing one nucleotide unit +system_ligand_has_oligonucleotide bool Whether the system has a ligand containing multiple nucleotide units +system_ligand_has_monopeptide bool Whether the system has a ligand containing one peptide unit +system_ligand_has_oligopeptide bool Whether the system has a ligand containing multiple peptide units +system_ligand_has_artifact bool Whether the system has an artifact ligand +system_ligand_has_other bool Whether the system has a ligand classified as other +system_ligand_has_covalent bool Whether the system has a covalent ligand +system_ligand_has_invalid bool Whether the system has an invalid ligand +system_ligand_has_ion bool Whether the system has an ion +system_protein_chains_total_length int64 Total length of all receptor polymer chains in the system +system_unique_ccd_codes string Distinct ligand CCD codes in the system +system_proper_unique_ccd_codes string Distinct CCD codes of proper ligands in the system +ligand_is_shape_comparable bool Whether the canonical ligand SDF supports finite shape, color, and SuCOS self-scoring +system_pocket_CATH string Most frequent CATH mapping among pocket residues +system_pocket_SCOP2B string Most frequent SCOP2B mapping among pocket residues +system_pocket_Pfam string Most frequent Pfam mapping among pocket residues +system_pocket_UniProt string Most frequent UniProt mapping among pocket residues +ligand_neighboring_ligand_chains_asym_id list Chain asymmetric id +ligand_interacting_ligand_chains_asym_id list Chain asymmetric id +system_pocket_SCOP2 string Most frequent SCOP2 mapping among pocket residues +ligand_smiles_id int32 Integer node ID assigned to this exact canonical SMILES for ligand similarity scoring +ligand_max_cofactor_similarity float Maximum ECFP4/1024 Tanimoto similarity, as a percentage, to any CCD structure in the cofactor list +ligand_most_similar_cofactor string CCD code of the cofactor with maximum ECFP4/1024 Tanimoto similarity +ligand_is_cofactor_like bool Whether maximum similarity to a listed CCD cofactor is at least 90 percent diff --git a/src/plinder/data/column_descriptions/tables/bindingdb_measurements.tsv b/src/plinder/data/column_descriptions/tables/bindingdb_measurements.tsv new file mode 100644 index 000000000..971deeef6 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/bindingdb_measurements.tsv @@ -0,0 +1,17 @@ +Name Type Description +pdbid_ligid string PDB ID and ligand HET code reported in a BindingDB cross-reference +pdb_id string PDB ID reported in a BindingDB ligand-target-complex cross-reference +ligand_het_id string Ligand HET code reported by BindingDB +reactant_set_id string BindingDB source reactant-set identifier, when provided +monomer_id string BindingDB source monomer identifier, when provided +curation_source string BindingDB curation or imported-data source +article_doi string DOI of the source publication, when provided by BindingDB +bindingdb_entry_doi string BindingDB DOI for the source entry, when provided +source_row int64 Zero-based row number in the source BindingDB TSV +target_sequences list All target-chain sequences reported for this measurement +target_sequence string Target-chain sequence when exactly one was reported; otherwise missing +endpoint string Measured affinity endpoint: Ki or Kd +raw_value string BindingDB affinity value in nM, including any inequality sign +relation string Equality or inequality for the pKi/pKd value; reversed from the nM inequality because the logarithmic scale is inverse +value_nm double Numeric affinity value in nM without its inequality sign +pchembl double pKi or pKd (9 - log10 of nM value), before censoring checks diff --git a/src/plinder/data/column_descriptions/tables/entry_biounit_chains.tsv b/src/plinder/data/column_descriptions/tables/entry_biounit_chains.tsv new file mode 100644 index 000000000..cc34c7207 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/entry_biounit_chains.tsv @@ -0,0 +1,10 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +biounit_id string Biological assembly identifier +chain_instance string Assembly chain instance encoded as . +chain_asym_id string Chain asymmetric id +chain_role string Assembly role: receptor, ligand, or water +chain_num_contacting_ions int64 Number of ion chains contacting this assembly-chain instance +chain_num_contacting_artifacts int64 Number of crystallization-artifact chains contacting this assembly-chain instance +chain_num_contacting_other_ligands int64 Number of other ligand chains contacting this assembly-chain instance +chain_num_contacting_proteins int64 Number of other polypeptide chains contacting this assembly-chain instance diff --git a/src/plinder/data/column_descriptions/tables/entry_chains.tsv b/src/plinder/data/column_descriptions/tables/entry_chains.tsv new file mode 100644 index 000000000..88eeb816d --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/entry_chains.tsv @@ -0,0 +1,15 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +chain_asym_id string Chain asymmetric id +chain_auth_id string Chain author id +chain_entity_id string Chain entity id +chain_type string Raw CIF receptor polymer type +chain_receptor_type string Receptor polymer category: protein, dna, rna, or dna+rna +chain_sequence string Full polymer sequence in one-letter code, keyed by the source asymmetric-chain ID +chain_sequence_noncanonical string Full polymer sequence from _entity_poly.pdbx_seq_one_letter_code, with modified residues as (CCD) tokens +chain_modified_residues list Non-canonical SEQRES monomers as {auth_seq}:{comp_id}:{asym}:{label_seq}>{parent} (details), the residue address of ligand_covalent_linkages (comp_id is entity_poly_seq.mon_id); unresolved positions have auth_seq ?; parent and details from _pdbx_struct_mod_residue, else the CCD parent +chain_length int64 SEQRES length +chain_num_unresolved_residues int64 Number of unresolved residues (SEQRES length - len(residues)) +chain_is_holo bool Whether the chain participates in a holo receptor or is excluded from the apo partition +chain_is_ligand_like bool Whether this chain is ligand-like rather than an eligible receptor chain +chain_uniprot_ids list UniProt accessions mapped to the chain diff --git a/src/plinder/data/column_descriptions/tables/entry_metadata.tsv b/src/plinder/data/column_descriptions/tables/entry_metadata.tsv new file mode 100644 index 000000000..f6466b958 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/entry_metadata.tsv @@ -0,0 +1,33 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +entry_release_date string RCSB structure release date. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_database_PDB_rev.date_original.html +entry_oligomeric_state string Author's provided description of quaternary structure in RCSB. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly.oligomeric_details.html +entry_determination_method string RCSB method of structure determination. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html +entry_keywords string RCSB keywords describing the structure. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_keywords.pdbx_keywords.html +entry_pH string pH at which structure is solved. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl_crystal_grow.pH.html +entry_pH_min double Lowest crystallization pH parsed from _exptl_crystal_grow (pH, pdbx_pH_range, or pdbx_details); null when none parses +entry_pH_max double Highest crystallization pH parsed from _exptl_crystal_grow (pH, pdbx_pH_range, or pdbx_details); null when none parses +entry_resolution double RCSB structure resolution. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html +entry_has_ligand_of_interest bool Depositor flag _pdbx_entry_details.has_ligand_of_interest (Y true, N false); null when absent, i.e. for most entries deposited before ~2019 +entry_source_taxonomy_ids list Distinct NCBI taxonomy IDs of the deposited entities' source organisms +entry_source_organism_names list Distinct scientific names of the deposited entities' source organisms +entry_host_taxonomy_ids list Distinct NCBI taxonomy IDs of recombinant expression hosts +entry_host_organism_names list Distinct scientific names of recombinant expression hosts +entry_failed_assembly_ids list Biological-assembly IDs that could not be built; their systems and interfaces are absent from this entry +entry_validation_resolution double Resolution of the PDB entry +entry_validation_rfree double The similarity between the observed structure-factor amplitudes and those calculated from the model. Rfree should be higher than R because it is calculated using reflections not used in the refinement. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_r double The similarity between the observed structure-factor amplitudes and those calculated from the model. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_clashscore double The Molprobity Clashscore is an approximation of the overall severity of the clashes in a structure, which is defined as the number of clashes per 1000 atoms (including hydrogens). See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_percent_rama_outliers double The percentage of Ramachandran outliers with respect to the total number of residues in the entry for which the outlier assessment is available. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_percent_rota_outliers double The percentage of residues with an unusual sidechain conformation with respect to the total number of residues for which the assessment is available. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_data_completeness double The number of expected diffraction spots is a function of data resolution and the space group. This metric describes the number of recorded reflections as a percentage of the number expected. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_percent_RSRZ_outliers double The percentage Real-Space R-value Z-score outliers with respect to the total number of residues for which RSRZ was computed. See https://www.wwpdb.org/validation/XrayValidationReportHelp +entry_validation_atom_count int64 Number of atoms in the asymmetric unit of the PDB entry +entry_validation_molprobity double "Overall Molprobity ""effective resolution"", a single-score validation number based on the correlation of multiple criteria with crystallographic resolution. as described here: https://github.com/rlabduke/MolProbity/blob/6e7512e85bdea23f7ffb16e606d1f9a0abf6e5d4/cmdline/molparser.py#L662" +entry_validation_mean_b_factor double Mean B-value calculated over all modelled atoms +entry_validation_median_b_factor double Median B-value calculated over all modelled atoms +entry_validation_pdbx_resolution double See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html +entry_validation_pdbx_reflns_resolution double See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.d_resolution_high.html +entry_validation_meanI_over_sigI_obs double Each reflection has an intensity (I) and an uncertainty in measurement (ฯƒ(I)), thus this metric describes the signal-to-noise ratio +entry_validation_r_minus_rfree double The difference between r and rfree +entry_pass_validation_criteria bool Whether the entry passes validation criteria diff --git a/src/plinder/data/column_descriptions/tables/entry_sources.tsv b/src/plinder/data/column_descriptions/tables/entry_sources.tsv new file mode 100644 index 000000000..0081e41c3 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/entry_sources.tsv @@ -0,0 +1,4 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +source_mmcif_major_revision int64 Major revision number of the source PDB mmCIF used during ingest +source_mmcif_minor_revision int64 Minor revision number of the source PDB mmCIF used during ingest diff --git a/src/plinder/data/column_descriptions/tables/interface_annotations.tsv b/src/plinder/data/column_descriptions/tables/interface_annotations.tsv new file mode 100644 index 000000000..65afd95e8 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_annotations.tsv @@ -0,0 +1,23 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +system_id string ID of the system +system_biounit_id string Biounit ID +interface_chain_1 string First canonical assembly-chain instance +interface_chain_2 string Second canonical assembly-chain instance +interface_chain_1_residue_numbers list Source-mmCIF residue numbers at the interface on chain 1 +interface_chain_1_residue_indices list Zero-based resolved-chain indices corresponding positionally to chain 1 residue numbers +interface_chain_2_residue_numbers list Source-mmCIF residue numbers at the interface on chain 2 +interface_chain_2_residue_indices list Zero-based resolved-chain indices corresponding positionally to chain 2 residue numbers +interface_num_contact_residue_pairs int64 Number of residue pairs in contact across the protein interface +interface_contact_area double Voronota-LT contact area in square angstroms between the two chains in the full biological assembly; null when the assembly tessellation was skipped or failed +prodigy_is_annotated bool Whether PRODIGY-cryst features and a biological/crystal label are available +prodigy_label string PRODIGY-cryst BIO or XTAL interface label +prodigy_probability_bio float PRODIGY-cryst probability that the interface is biological +prodigy_link_density float PRODIGY-cryst interface link-density feature +prodigy_intermolecular_contacts double PRODIGY-cryst count of intermolecular atomic contacts +prodigy_charged_charged_contacts double PRODIGY-cryst count of charged-charged contacts +prodigy_charged_polar_contacts double PRODIGY-cryst count of charged-polar contacts +prodigy_charged_apolar_contacts double PRODIGY-cryst count of charged-apolar contacts +prodigy_polar_polar_contacts double PRODIGY-cryst count of polar-polar contacts +prodigy_apolar_polar_contacts double PRODIGY-cryst count of apolar-polar contacts +prodigy_apolar_apolar_contacts double PRODIGY-cryst count of apolar-apolar contacts diff --git a/src/plinder/data/column_descriptions/tables/interface_apo_structures.tsv b/src/plinder/data/column_descriptions/tables/interface_apo_structures.tsv new file mode 100644 index 000000000..2fed5e2ad --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_apo_structures.tsv @@ -0,0 +1,21 @@ +Name Type Description +reference_system_id string Protein-interface system linked to this apo chain +reference_side int8 Interface side linked to this apo chain: 1 or 2 +reference_chain_instance string Assembly-chain instance on the corresponding reference interface side +reference_chain_asym_id string Source asymmetric-chain ID on the corresponding reference interface side +linked_structure_id string Stable identifier for the linked apo chain +source_entry_id string PDB entry containing the linked apo chain +source_chain_asym_id string Source asymmetric-chain ID of the linked apo chain +source_chain_auth_id string Author chain ID of the linked apo chain +source_biounit_id string Source biological assembly containing the apo chain +source_chain_instance string Exact biological-assembly chain instance that was scored +source_num_contacting_proteins int16 Number of other protein chains contacting the apo chain +source_num_contacting_ions int16 Number of ion chains contacting the apo chain +source_num_contacting_artifacts int16 Number of crystallization-artifact chains contacting the apo chain +source_num_contacting_other_ligands int16 Number of other ligand chains contacting the apo chain +source_resolution float Experimental resolution of the apo source entry +rank int16 Apo candidate rank for this reference interface side +mmseqs_fident float MMseqs sequence identity between reference and apo chains +mmseqs_query_coverage float Fraction of the reference chain covered by the MMseqs alignment +mmseqs_target_coverage float Fraction of the apo chain covered by the MMseqs alignment +foldseek_lddt float Foldseek local-distance difference test score for the same chain pair diff --git a/src/plinder/data/column_descriptions/tables/interface_clusters.tsv b/src/plinder/data/column_descriptions/tables/interface_clusters.tsv new file mode 100644 index 000000000..149415595 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_clusters.tsv @@ -0,0 +1,32 @@ +Name Type Description +system_id string ID of the system +interface_qcov__100__directed_set_cover large_string Cluster ID for directed set cover built from interface_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +interface_qcov__100__reciprocal_component large_string Full-graph component at interface_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_qcov__30__directed_set_cover large_string Cluster ID for directed set cover built from interface_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +interface_qcov__30__reciprocal_component large_string Full-graph component at interface_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_qcov__50__directed_set_cover large_string Cluster ID for directed set cover built from interface_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +interface_qcov__50__reciprocal_component large_string Full-graph component at interface_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_qcov__70__directed_set_cover large_string Cluster ID for directed set cover built from interface_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +interface_qcov__70__reciprocal_component large_string Full-graph component at interface_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_qcov__90__directed_set_cover large_string Cluster ID for directed set cover built from interface_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +interface_qcov__90__reciprocal_component large_string Full-graph component at interface_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__100__chain_1_directed_set_cover large_string Cluster ID for chain 1 directed set cover built from interface_side_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__100__chain_1_reciprocal_component large_string Full-graph component at interface_side_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__100__chain_2_directed_set_cover large_string Cluster ID for chain 2 directed set cover built from interface_side_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__100__chain_2_reciprocal_component large_string Full-graph component at interface_side_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__30__chain_1_directed_set_cover large_string Cluster ID for chain 1 directed set cover built from interface_side_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__30__chain_1_reciprocal_component large_string Full-graph component at interface_side_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__30__chain_2_directed_set_cover large_string Cluster ID for chain 2 directed set cover built from interface_side_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__30__chain_2_reciprocal_component large_string Full-graph component at interface_side_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__50__chain_1_directed_set_cover large_string Cluster ID for chain 1 directed set cover built from interface_side_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__50__chain_1_reciprocal_component large_string Full-graph component at interface_side_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__50__chain_2_directed_set_cover large_string Cluster ID for chain 2 directed set cover built from interface_side_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__50__chain_2_reciprocal_component large_string Full-graph component at interface_side_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__70__chain_1_directed_set_cover large_string Cluster ID for chain 1 directed set cover built from interface_side_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__70__chain_1_reciprocal_component large_string Full-graph component at interface_side_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__70__chain_2_directed_set_cover large_string Cluster ID for chain 2 directed set cover built from interface_side_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__70__chain_2_reciprocal_component large_string Full-graph component at interface_side_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__90__chain_1_directed_set_cover large_string Cluster ID for chain 1 directed set cover built from interface_side_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__90__chain_1_reciprocal_component large_string Full-graph component at interface_side_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +interface_side_qcov__90__chain_2_directed_set_cover large_string Cluster ID for chain 2 directed set cover built from interface_side_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +interface_side_qcov__90__chain_2_reciprocal_component large_string Full-graph component at interface_side_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly diff --git a/src/plinder/data/column_descriptions/tables/interface_half_representatives.tsv b/src/plinder/data/column_descriptions/tables/interface_half_representatives.tsv new file mode 100644 index 000000000..8e1d61fa0 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_half_representatives.tsv @@ -0,0 +1,7 @@ +Name Type Description +half_interface_id string Stable identifier for one representative interface side +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +instance_chain_id string Assembly-chain instance forming this half-interface +chain_asym_id string Chain asymmetric id +residue_numbers list Source-mmCIF residue numbers in this half-interface +residue_indices list Zero-based resolved-chain indices corresponding positionally to residue_numbers diff --git a/src/plinder/data/column_descriptions/tables/interface_membership.tsv b/src/plinder/data/column_descriptions/tables/interface_membership.tsv new file mode 100644 index 000000000..d1425cfec --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_membership.tsv @@ -0,0 +1,5 @@ +Name Type Description +system_id string ID of the system +representative_system_id string System ID selected as the representative for a ligand pocket or protein interface +side_1_half_interface_id string Representative half-interface assigned to the first query side +side_2_half_interface_id string Representative half-interface assigned to the second query side diff --git a/src/plinder/data/column_descriptions/tables/interface_representatives.tsv b/src/plinder/data/column_descriptions/tables/interface_representatives.tsv new file mode 100644 index 000000000..9fcc592e5 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/interface_representatives.tsv @@ -0,0 +1,5 @@ +Name Type Description +representative_system_id string System ID selected as the representative for a ligand pocket or protein interface +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +half_interface_1_id string First half-interface of this representative +half_interface_2_id string Second half-interface of this representative diff --git a/src/plinder/data/column_descriptions/tables/ligand_affinity.tsv b/src/plinder/data/column_descriptions/tables/ligand_affinity.tsv new file mode 100644 index 000000000..1a1ffbcf6 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_affinity.tsv @@ -0,0 +1,6 @@ +Name Type Description +ligand_id string Unique identifier of the ligand in the annotation table +ligand_binding_affinity double Median pKi or pKd for uncensored BindingDB measurements with one endpoint and a target sequence matching this ligand's receptor; missing if ambiguous +ligand_binding_affinity_endpoint string BindingDB endpoint (Ki or Kd) used for ligand_binding_affinity +ligand_binding_affinity_measurement_count int64 Number of BindingDB measurements used for ligand_binding_affinity +system_has_binding_affinity bool Whether any ligand in the system has an unambiguous, sequence-matched BindingDB affinity diff --git a/src/plinder/data/column_descriptions/tables/ligand_clusters.tsv b/src/plinder/data/column_descriptions/tables/ligand_clusters.tsv new file mode 100644 index 000000000..c905c742b --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_clusters.tsv @@ -0,0 +1,111 @@ +Name Type Description +ligand_id string Unique identifier for a given ligand. +jaccard_similarity_mhfp6_2048__100__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018) with 100 threshold; each member has a direct threshold-qualified edge to its representative +jaccard_similarity_mhfp6_2048__100__ligand__reciprocal_component large_string Full-graph component at jaccard_similarity_mhfp6_2048 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +jaccard_similarity_mhfp6_2048__100__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from jaccard_similarity_mhfp6_2048 with 100 threshold; missing means the row is outside the clustering universe +jaccard_similarity_mhfp6_2048__30__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018) with 30 threshold; each member has a direct threshold-qualified edge to its representative +jaccard_similarity_mhfp6_2048__30__ligand__reciprocal_component large_string Full-graph component at jaccard_similarity_mhfp6_2048 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +jaccard_similarity_mhfp6_2048__30__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from jaccard_similarity_mhfp6_2048 with 30 threshold; missing means the row is outside the clustering universe +jaccard_similarity_mhfp6_2048__50__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018) with 50 threshold; each member has a direct threshold-qualified edge to its representative +jaccard_similarity_mhfp6_2048__50__ligand__reciprocal_component large_string Full-graph component at jaccard_similarity_mhfp6_2048 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +jaccard_similarity_mhfp6_2048__50__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from jaccard_similarity_mhfp6_2048 with 50 threshold; missing means the row is outside the clustering universe +jaccard_similarity_mhfp6_2048__70__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018) with 70 threshold; each member has a direct threshold-qualified edge to its representative +jaccard_similarity_mhfp6_2048__70__ligand__reciprocal_component large_string Full-graph component at jaccard_similarity_mhfp6_2048 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +jaccard_similarity_mhfp6_2048__70__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from jaccard_similarity_mhfp6_2048 with 70 threshold; missing means the row is outside the clustering universe +jaccard_similarity_mhfp6_2048__90__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018) with 90 threshold; each member has a direct threshold-qualified edge to its representative +jaccard_similarity_mhfp6_2048__90__ligand__reciprocal_component large_string Full-graph component at jaccard_similarity_mhfp6_2048 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +ligand_jaccard_mhfp6_2048_90_cluster large_string Cluster ID from the 90-percent MHFP6/2048 Jaccard set cover; every member has a direct threshold-qualified edge to its representative +ligand_jaccard_mhfp6_2048_90_cluster_num_pdb_ids int32 Number of distinct PDB entries represented in the ligand's 90-percent MHFP6/2048 Jaccard set-cover cluster +jaccard_similarity_mhfp6_2048__90__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from jaccard_similarity_mhfp6_2048 with 90 threshold; missing means the row is outside the clustering universe +tanimoto_similarity_ecfp4_1024__100__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum ECFP4/1024 Tanimoto similarity with 100 threshold; each member has a direct threshold-qualified edge to its representative +tanimoto_similarity_ecfp4_1024__100__ligand__reciprocal_component large_string Full-graph component at tanimoto_similarity_ecfp4_1024 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +tanimoto_similarity_ecfp4_1024__100__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from tanimoto_similarity_ecfp4_1024 with 100 threshold; missing means the row is outside the clustering universe +tanimoto_similarity_ecfp4_1024__30__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum ECFP4/1024 Tanimoto similarity with 30 threshold; each member has a direct threshold-qualified edge to its representative +tanimoto_similarity_ecfp4_1024__30__ligand__reciprocal_component large_string Full-graph component at tanimoto_similarity_ecfp4_1024 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +tanimoto_similarity_ecfp4_1024__30__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from tanimoto_similarity_ecfp4_1024 with 30 threshold; missing means the row is outside the clustering universe +tanimoto_similarity_ecfp4_1024__50__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum ECFP4/1024 Tanimoto similarity with 50 threshold; each member has a direct threshold-qualified edge to its representative +tanimoto_similarity_ecfp4_1024__50__ligand__reciprocal_component large_string Full-graph component at tanimoto_similarity_ecfp4_1024 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +tanimoto_similarity_ecfp4_1024__50__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from tanimoto_similarity_ecfp4_1024 with 50 threshold; missing means the row is outside the clustering universe +tanimoto_similarity_ecfp4_1024__70__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum ECFP4/1024 Tanimoto similarity with 70 threshold; each member has a direct threshold-qualified edge to its representative +tanimoto_similarity_ecfp4_1024__70__ligand__reciprocal_component large_string Full-graph component at tanimoto_similarity_ecfp4_1024 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +tanimoto_similarity_ecfp4_1024__70__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from tanimoto_similarity_ecfp4_1024 with 70 threshold; missing means the row is outside the clustering universe +tanimoto_similarity_ecfp4_1024__90__ligand__set_cover large_string Cluster ID for ligand-level set cover built from reciprocal-minimum ECFP4/1024 Tanimoto similarity with 90 threshold; each member has a direct threshold-qualified edge to its representative +tanimoto_similarity_ecfp4_1024__90__ligand__reciprocal_component large_string Full-graph component at tanimoto_similarity_ecfp4_1024 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +ligand_tanimoto_ecfp4_1024_90_cluster large_string Cluster ID from the 90-percent ECFP4/1024 Tanimoto set cover; every member has a direct threshold-qualified edge to its representative +ligand_tanimoto_ecfp4_1024_90_cluster_num_pdb_ids int32 Number of distinct PDB entries represented in the ligand's 90-percent ECFP4/1024 Tanimoto set-cover cluster +tanimoto_similarity_ecfp4_1024__90__ligand__set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level set-cover cluster built from tanimoto_similarity_ecfp4_1024 with 90 threshold; missing means the row is outside the clustering universe +pli_qcov__100__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pli_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +pli_qcov__100__ligand__reciprocal_component large_string Full-graph component at pli_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pli_qcov__100__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pli_qcov with 100 threshold; missing means the row is outside the clustering universe +pli_qcov__100__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pli_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__100__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pli_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__30__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pli_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +pli_qcov__30__ligand__reciprocal_component large_string Full-graph component at pli_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pli_qcov__30__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pli_qcov with 30 threshold; missing means the row is outside the clustering universe +pli_qcov__30__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pli_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__30__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pli_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__50__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pli_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +pli_qcov__50__ligand__reciprocal_component large_string Full-graph component at pli_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pli_qcov__50__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pli_qcov with 50 threshold; missing means the row is outside the clustering universe +pli_qcov__50__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pli_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__50__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pli_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__70__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pli_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +pli_qcov__70__ligand__reciprocal_component large_string Full-graph component at pli_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pli_qcov__70__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pli_qcov with 70 threshold; missing means the row is outside the clustering universe +pli_qcov__70__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pli_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__70__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pli_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__90__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pli_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +pli_qcov__90__ligand__reciprocal_component large_string Full-graph component at pli_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pli_qcov__90__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pli_qcov with 90 threshold; missing means the row is outside the clustering universe +pli_qcov__90__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pli_qcov 90 threshold, including itself; missing means the row is outside the clustering universe +pli_qcov__90__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pli_qcov 90 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__100__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pocket_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +pocket_qcov__100__ligand__reciprocal_component large_string Full-graph component at pocket_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pocket_qcov__100__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pocket_qcov with 100 threshold; missing means the row is outside the clustering universe +pocket_qcov__100__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pocket_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__100__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pocket_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__30__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pocket_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +pocket_qcov__30__ligand__reciprocal_component large_string Full-graph component at pocket_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pocket_qcov__30__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pocket_qcov with 30 threshold; missing means the row is outside the clustering universe +pocket_qcov__30__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pocket_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__30__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pocket_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__50__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pocket_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +pocket_qcov__50__ligand__reciprocal_component large_string Full-graph component at pocket_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pocket_qcov__50__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pocket_qcov with 50 threshold; missing means the row is outside the clustering universe +pocket_qcov__50__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pocket_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__50__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pocket_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__70__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pocket_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +pocket_qcov__70__ligand__reciprocal_component large_string Full-graph component at pocket_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pocket_qcov__70__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pocket_qcov with 70 threshold; missing means the row is outside the clustering universe +pocket_qcov__70__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pocket_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__70__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pocket_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__90__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from pocket_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +pocket_qcov__90__ligand__reciprocal_component large_string Full-graph component at pocket_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +pocket_qcov__90__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from pocket_qcov with 90 threshold; missing means the row is outside the clustering universe +pocket_qcov__90__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at pocket_qcov 90 threshold, including itself; missing means the row is outside the clustering universe +pocket_qcov__90__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at pocket_qcov 90 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__100__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from sucos_shape_pocket_qcov with 100 threshold; each member's query-to-centroid score meets the threshold +sucos_shape_pocket_qcov__100__ligand__reciprocal_component large_string Full-graph component at sucos_shape_pocket_qcov 100 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +sucos_shape_pocket_qcov__100__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from sucos_shape_pocket_qcov with 100 threshold; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__100__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at sucos_shape_pocket_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__100__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at sucos_shape_pocket_qcov 100 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__30__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from sucos_shape_pocket_qcov with 30 threshold; each member's query-to-centroid score meets the threshold +sucos_shape_pocket_qcov__30__ligand__reciprocal_component large_string Full-graph component at sucos_shape_pocket_qcov 30 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +sucos_shape_pocket_qcov__30__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from sucos_shape_pocket_qcov with 30 threshold; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__30__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at sucos_shape_pocket_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__30__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at sucos_shape_pocket_qcov 30 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__50__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from sucos_shape_pocket_qcov with 50 threshold; each member's query-to-centroid score meets the threshold +sucos_shape_pocket_qcov__50__ligand__reciprocal_component large_string Full-graph component at sucos_shape_pocket_qcov 50 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +sucos_shape_pocket_qcov__50__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from sucos_shape_pocket_qcov with 50 threshold; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__50__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at sucos_shape_pocket_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__50__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at sucos_shape_pocket_qcov 50 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__70__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from sucos_shape_pocket_qcov with 70 threshold; each member's query-to-centroid score meets the threshold +sucos_shape_pocket_qcov__70__ligand__reciprocal_component large_string Full-graph component at sucos_shape_pocket_qcov 70 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +sucos_shape_pocket_qcov__70__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from sucos_shape_pocket_qcov with 70 threshold; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__70__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at sucos_shape_pocket_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__70__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at sucos_shape_pocket_qcov 70 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__90__ligand__directed_set_cover large_string Cluster ID for ligand-level directed set cover built from sucos_shape_pocket_qcov with 90 threshold; each member's query-to-centroid score meets the threshold +sucos_shape_pocket_qcov__90__ligand__reciprocal_component large_string Full-graph component at sucos_shape_pocket_qcov 90 threshold; an edge requires similarity in both directions. Connected members may be linked through other members rather than directly +sucos_shape_pocket_qcov__90__ligand__directed_set_cover__is_centroid bool Whether this row is the published centroid for its ligand-level directed set-cover cluster built from sucos_shape_pocket_qcov with 90 threshold; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__90__ligand__directed_set_cover__coverage_count int32 Number of directed-cover query nodes this ligand could initially cover at sucos_shape_pocket_qcov 90 threshold, including itself; missing means the row is outside the clustering universe +sucos_shape_pocket_qcov__90__ligand__directed_set_cover__coverage_fraction float Fraction of its directed weak component this ligand could initially cover at sucos_shape_pocket_qcov 90 threshold, including itself; missing means the row is outside the clustering universe diff --git a/src/plinder/data/column_descriptions/tables/ligand_mmp_pairs.tsv b/src/plinder/data/column_descriptions/tables/ligand_mmp_pairs.tsv new file mode 100644 index 000000000..7afa70a1b --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_mmp_pairs.tsv @@ -0,0 +1,13 @@ +Name Type Description +ligand_smiles_id_1 int32 Unique-SMILES node ID for the first MMP ligand +ligand_smiles_id_2 int32 Unique-SMILES node ID for the second MMP ligand +ligand_smiles_1 string Canonical SMILES for the first MMP ligand +ligand_smiles_2 string Canonical SMILES for the second MMP ligand +transformation string MMP transformation directed from ligand 1 to ligand 2 +shared_core_smiles string Shared MMP core with attachment points marked by * +num_cuts int8 Number of attachment points in the shared MMP core +shared_core_num_heavy_atoms int16 Number of heavy atoms in the shared MMP core +ligand_1_num_heavy_atoms int16 Number of heavy atoms in the first MMP ligand +ligand_2_num_heavy_atoms int16 Number of heavy atoms in the second MMP ligand +ligand_1_shared_core_fraction float Fraction of the first ligand's heavy atoms contained in the shared core +ligand_2_shared_core_fraction float Fraction of the second ligand's heavy atoms contained in the shared core diff --git a/src/plinder/data/column_descriptions/tables/ligand_pocket_membership.tsv b/src/plinder/data/column_descriptions/tables/ligand_pocket_membership.tsv new file mode 100644 index 000000000..9511a556d --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_pocket_membership.tsv @@ -0,0 +1,5 @@ +Name Type Description +system_id string ID of the system +ligand_id string Unique identifier for a given ligand. +representative_system_id string System ID selected as the representative for a ligand pocket or protein interface +representative_ligand_id string Ligand ID selected as the representative for a ligand-pocket group diff --git a/src/plinder/data/column_descriptions/tables/ligand_pocket_representatives.tsv b/src/plinder/data/column_descriptions/tables/ligand_pocket_representatives.tsv new file mode 100644 index 000000000..2f0133992 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_pocket_representatives.tsv @@ -0,0 +1,10 @@ +Name Type Description +representative_ligand_id string Ligand ID selected as the representative for a ligand-pocket group +representative_system_id string System ID selected as the representative for a ligand pocket or protein interface +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +ligand_asym_id string Ligand chain asymmetric id +ligand_is_shape_comparable bool Whether the canonical ligand SDF supports finite shape, color, and SuCOS self-scoring +receptor_set_id string Stable identifier for the representative set of receptor chains +receptor_chain_asym_ids list Asymmetric-chain IDs in the representative receptor-chain set +pocket_residues list Representative pocket residues encoded as asym ID, residue number, and zero-based resolved-chain index +interactions list Representative protein-ligand interactions encoded with their receptor residue mapping and interaction type diff --git a/src/plinder/data/column_descriptions/tables/ligand_pocket_residues.tsv b/src/plinder/data/column_descriptions/tables/ligand_pocket_residues.tsv new file mode 100644 index 000000000..e38f29e5f --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/ligand_pocket_residues.tsv @@ -0,0 +1,12 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +system_id string ID of the system +ligand_id string Unique identifier for a given ligand. +chain_instance string Assembly chain instance encoded as . +chain_asym_id string Chain asymmetric id +chain_auth_id string Chain author id +residue_label_seq_id int32 Receptor residue number from _atom_site.label_seq_id +residue_index int32 Zero-based position among resolved residues in the chain +residue_auth_seq_id string Depositor-provided receptor residue number from _atom_site.auth_seq_id +residue_insertion_code string Depositor-provided receptor residue insertion code, or . when absent +is_pli bool Whether this pocket residue participates in a detected protein-ligand interaction diff --git a/src/plinder/data/column_descriptions/tables/linked_apo_structures.tsv b/src/plinder/data/column_descriptions/tables/linked_apo_structures.tsv new file mode 100644 index 000000000..00eb6a59f --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/linked_apo_structures.tsv @@ -0,0 +1,19 @@ +Name Type Description +reference_system_id string Holo PLINDER system linked to this apo chain +linked_structure_id string Stable identifier for the linked apo chain +source_entry_id string PDB entry containing the linked apo chain +source_chain_asym_id string Source asymmetric-chain ID of the linked apo chain +source_chain_auth_id string Author chain ID of the linked apo chain +source_biounit_id string Source biological assembly containing the apo chain +source_chain_instance string Exact biological-assembly chain instance that was scored +source_num_contacting_ions int16 Number of ion chains contacting the apo chain +source_num_contacting_artifacts int16 Number of crystallization-artifact chains contacting the apo chain +source_num_contacting_other_ligands int16 Number of other ligand chains contacting the apo chain +source_resolution float Experimental resolution of the apo source entry +rank int16 Apo candidate rank within the reference holo system +num_ligand_pockets int16 Number of holo ligand pockets matched by this apo chain +min_pocket_fident int8 Minimum pocket sequence identity across matched ligands +mean_pocket_fident float Mean pocket sequence identity across matched ligands +min_protein_fident_weighted_sum int8 Minimum chain-length-weighted protein sequence identity across matched ligands +min_protein_fident_qcov_weighted_sum int8 Minimum chain-length-weighted protein identity times query coverage across matched ligands +min_protein_lddt_weighted_sum int8 Minimum chain-length-weighted protein LDDT across matched ligands diff --git a/src/plinder/data/column_descriptions/tables/protein_sequence_clusters.tsv b/src/plinder/data/column_descriptions/tables/protein_sequence_clusters.tsv new file mode 100644 index 000000000..24b29fa10 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/protein_sequence_clusters.tsv @@ -0,0 +1,7 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +chain_asym_id string Chain asymmetric id +representative_entry_pdb_id string PDB entry containing the protein-cluster representative; together with representative_chain_asym_id identifies the cluster +representative_chain_asym_id string Source label_asym_id of the protein-cluster representative; missing when the chain could not be clustered +is_representative bool Whether this protein chain is its cluster representative; missing when the chain could not be clustered +status string Protein clustering outcome: clustered, weekly_assigned (searched against fixed representatives), missing_sequence (MMseqs), or not_in_foldseek_db (Foldseek did not extract this chain from the deposited structure) diff --git a/src/plinder/data/column_descriptions/tables/protein_structure_clusters.tsv b/src/plinder/data/column_descriptions/tables/protein_structure_clusters.tsv new file mode 100644 index 000000000..24b29fa10 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/protein_structure_clusters.tsv @@ -0,0 +1,7 @@ +Name Type Description +entry_pdb_id string RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html +chain_asym_id string Chain asymmetric id +representative_entry_pdb_id string PDB entry containing the protein-cluster representative; together with representative_chain_asym_id identifies the cluster +representative_chain_asym_id string Source label_asym_id of the protein-cluster representative; missing when the chain could not be clustered +is_representative bool Whether this protein chain is its cluster representative; missing when the chain could not be clustered +status string Protein clustering outcome: clustered, weekly_assigned (searched against fixed representatives), missing_sequence (MMseqs), or not_in_foldseek_db (Foldseek did not extract this chain from the deposited structure) diff --git a/src/plinder/data/column_descriptions/tables/system_validation.tsv b/src/plinder/data/column_descriptions/tables/system_validation.tsv new file mode 100644 index 000000000..dfa512aa9 --- /dev/null +++ b/src/plinder/data/column_descriptions/tables/system_validation.tsv @@ -0,0 +1,42 @@ +Name Type Description +system_id string ID of the system +system_ligand_validation_num_residues double Number of residues in the list +system_ligand_validation_num_processed_residues double Number of processed residues in the list +system_ligand_validation_percent_processed_residues double Percentage of processed residues in the list +system_ligand_validation_average_rsr double Average Real-Space R-value across all residues in the list +system_ligand_validation_average_rsrz double Average Real-Space R-value Z-score across all residues in the list +system_ligand_validation_average_rscc double Average Real-Space Correlation Coefficient across all residues in the list +system_ligand_validation_average_occupancy double Average occupancy across all residues in the list +system_ligand_validation_percent_rsr_under_threshold double Percentage of residues with RSR under the threshold +system_ligand_validation_percent_rscc_over_threshold double Percentage of residues with RSCC over the threshold +system_ligand_validation_percent_occupancy_over_threshold double Percentage of residues with occupancy over the threshold +system_ligand_validation_average_b_factor double Average B factor across all residues in the list +system_ligand_validation_unknown_residue_count double Number of unknown residues in the list +system_ligand_validation_atom_count double Number of atoms across all residues in the list +system_ligand_validation_heavy_atom_count double Number of heavy atoms across all residues in the list +system_ligand_validation_num_unresolved_heavy_atoms double Number of unresolved heavy atoms across all residues in the list; null if any residue's count is unavailable or inconsistent +system_ligand_validation_max_alt_count double The highest number of configurations in a single residue in the list +system_ligand_validation_percent_outliers_geometry double Percentage of residues with geometry outliers +system_ligand_validation_percent_outliers_density double Percentage of residues with density outliers +system_ligand_validation_percent_outliers_chirality double Percentage of residues with chirality outliers +system_ligand_validation_percent_outliers_clashes double Percentage of residues with clashes outliers +system_pocket_validation_num_residues double Number of residues in the list +system_pocket_validation_num_processed_residues double Number of processed residues in the list +system_pocket_validation_percent_processed_residues double Percentage of processed residues in the list +system_pocket_validation_average_rsr double Average Real-Space R-value across all residues in the list +system_pocket_validation_average_rsrz double Average Real-Space R-value Z-score across all residues in the list +system_pocket_validation_average_rscc double Average Real-Space Correlation Coefficient across all residues in the list +system_pocket_validation_average_occupancy double Average occupancy across all residues in the list +system_pocket_validation_percent_rsr_under_threshold double Percentage of residues with RSR under the threshold +system_pocket_validation_percent_rscc_over_threshold double Percentage of residues with RSCC over the threshold +system_pocket_validation_percent_occupancy_over_threshold double Percentage of residues with occupancy over the threshold +system_pocket_validation_average_b_factor double Average B factor across all residues in the list +system_pocket_validation_unknown_residue_count double Number of unknown residues in the list +system_pocket_validation_atom_count double Number of atoms across all residues in the list +system_pocket_validation_heavy_atom_count double Number of heavy atoms across all residues in the list +system_pocket_validation_num_unresolved_heavy_atoms double Number of unresolved heavy atoms across all residues in the list; null if any residue's count is unavailable or inconsistent +system_pocket_validation_max_alt_count double The highest number of configurations in a single residue in the list +system_pocket_validation_percent_outliers_geometry double Percentage of residues with geometry outliers +system_pocket_validation_percent_outliers_density double Percentage of residues with density outliers +system_pocket_validation_percent_outliers_chirality double Percentage of residues with chirality outliers +system_pocket_validation_percent_outliers_clashes double Percentage of residues with clashes outliers diff --git a/src/plinder/data/common/_version.py b/src/plinder/data/common/_version.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/data/common/_version.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/src/plinder/data/common/constants.py b/src/plinder/data/common/constants.py deleted file mode 100644 index 1d4940343..000000000 --- a/src/plinder/data/common/constants.py +++ /dev/null @@ -1,9 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - -LOG.warning( - "This module is deprecated. Please use plinder.core.utils.constants instead." -) diff --git a/src/plinder/data/common/log.py b/src/plinder/data/common/log.py deleted file mode 100644 index fbecd5823..000000000 --- a/src/plinder/data/common/log.py +++ /dev/null @@ -1,7 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - -LOG.warning("This module is deprecated. Please use plinder.core.utils.log instead.") diff --git a/src/plinder/data/databases.py b/src/plinder/data/databases.py index 2cf930b35..16846291f 100644 --- a/src/plinder/data/databases.py +++ b/src/plinder/data/databases.py @@ -1,23 +1,33 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -import json +import hashlib +import os +import shutil import subprocess as sp +from collections.abc import Iterable, Iterator from pathlib import Path -from typing import TYPE_CHECKING, Dict, Optional - -import pandas as pd +from typing import TYPE_CHECKING, Any, Dict, Optional +from plinder.core.utils.files import ( + link_or_copy_file, + read_json_cache, + write_json_atomic, +) from plinder.core.utils.log import setup_logger if TYPE_CHECKING: - from plinder.data.utils.annotations.aggregate_annotations import Entry + from plinder.core.scores.entries import EntryView LOG = setup_logger(__name__) +EXACT_CLUSTER_IDENTITY = 1.0 +EXACT_CLUSTER_COVERAGE = 1.0 +DATABASE_RUNTIME_DIRECTORIES = {"aln", "mapped_aln"} + -def run(cmd: list[str]) -> None: +def run(cmd: list[str], *, cwd: Path | None = None) -> None: LOG.info(" ".join(cmd)) - sp.check_call(cmd, stderr=sp.STDOUT) + sp.check_call(cmd, stderr=sp.STDOUT, cwd=cwd) def make_db( @@ -25,6 +35,7 @@ def make_db( output_dir: Path, db: str, tmp_dir: Path = Path("tmp"), + threads: int = 1, ) -> None: """ Create full databases. input_dir is a misnomer @@ -36,35 +47,585 @@ def make_db( Parameters ---------- input_dir : Path - location of input files for database - (foldseek: input_dir = adir [/ **/*-enrich.cif.gz] for apo/holo and [/AF-*-F1-model_v4.cif] for pred) - (mmseqs: input_dir = adir / seqres / pdb_seqres.txt.gz for apo/holo and / uniprot / pdb_uniprot.txt.gz for pred) + Input file or directory. Foldseek accepts coordinate files such as + ``*-enrich.cif.gz`` for apo/holo structures and + ``AF-*-F1-model_v4.cif`` for predicted structures. MMseqs accepts a + sequence file such as ``pdb_seqres.txt.gz`` or + ``pdb_uniprot.txt.gz``. output_dir : Path location of full final database (including file name) db : str name of db in ["foldseek", "mmseqs"] tmp_dir : Path, default=Path("tmp") scratch directory + threads : int, default=1 + Maximum number of threads used by Foldseek or MMseqs. """ + create_db(input_dir, output_dir, db, threads=threads) + create_db_index(output_dir, db, tmp_dir=tmp_dir, threads=threads) + + +def create_db( + input_dir: Path, + output_dir: Path, + db: str, + *, + threads: int = 1, +) -> None: + """Create a Foldseek/MMseqs database without indexing it.""" full_db = str(output_dir / db) output_dir.mkdir(exist_ok=True, parents=True) + _remove_database_prefix(Path(full_db)) cmd = [ db, "createdb", str(input_dir), full_db, + "--threads", + str(threads), ] if db == "foldseek": - cmd.extend(["--chain-name-mode", "1"]) + # Foldseek only needs one coordinate per residue. Make the compact + # C-alpha/delta representation explicit so a future default change + # cannot inflate the build or portable search database. + cmd.extend(["--chain-name-mode", "1", "--coord-store-mode", "2"]) run(cmd) + + +def create_db_index( + output_dir: Path, + db: str, + *, + tmp_dir: Path = Path("tmp"), + threads: int = 1, +) -> None: + """Index an existing Foldseek/MMseqs database.""" + full_db = str(output_dir / db) run( [ db, "createindex", full_db, str(tmp_dir) + f"_{db}", + "--threads", + str(threads), + ] + ) + + +def _database_files_exist(database: Path, aln_type: str) -> bool: + """Return whether the minimum files for a sequence/structure DB exist.""" + required = [database.with_suffix(".dbtype")] + if aln_type == "foldseek": + required.extend( + [ + Path(f"{database}_ss.dbtype"), + Path(f"{database}_ca.dbtype"), + ] + ) + return all(path.is_file() for path in required) + + +def created_database_is_complete(database: Path, aln_type: str) -> bool: + """Return whether ``createdb`` finished all lookup and data outputs.""" + return _database_files_exist(database, aln_type) and all( + path.is_file() + for path in [database.with_suffix(".index"), database.with_suffix(".lookup")] + ) + + +def install_database_directory( + source: Path, + target: Path, + *, + preserve_directories: tuple[str, ...] = (), +) -> None: + """Copy a completed scratch DB and swap it into shared storage. + + Generated search results can share a backend directory with its target + database. ``preserve_directories`` moves those directories through the + atomic swap instead of copying them to scratch or deleting them with the + retired database generation. + """ + staging = target.parent / f".{target.name}.installing" + backup = target.parent / f".{target.name}.previous" + target.parent.mkdir(exist_ok=True, parents=True) + if backup.exists() and not target.exists(): + backup.rename(target) + for path in [staging, backup]: + if path.exists(): + shutil.rmtree(path) + shutil.copytree(source, staging, symlinks=True) + _make_database_directory_portable(staging) + if target.exists(): + target.rename(backup) + try: + for name in preserve_directories: + preserved = backup / name + if not preserved.exists(): + continue + destination = staging / name + if destination.exists(): + raise FileExistsError( + f"cannot preserve {preserved}: {destination} already exists" + ) + preserved.rename(destination) + staging.rename(target) + except BaseException: + for name in preserve_directories: + preserved = staging / name + destination = backup / name + if preserved.exists() and backup.exists() and not destination.exists(): + preserved.rename(destination) + if backup.exists() and not target.exists(): + backup.rename(target) + raise + if backup.exists(): + shutil.rmtree(backup) + + +def _remove_database_prefix(database: Path) -> None: + """Remove one generated MMseqs/Foldseek DB and all of its side files.""" + for path in database.parent.glob(f"{database.name}*"): + if path.is_dir() and not path.is_symlink(): + shutil.rmtree(path) + else: + path.unlink(missing_ok=True) + + +def _database_bundle_paths(root: Path) -> Iterator[Path]: + """Iterate database assets without walking large runtime result trees.""" + for current, directories, filenames in os.walk(root, topdown=True): + current_path = Path(current) + if current_path == root: + directories[:] = [ + name for name in directories if name not in DATABASE_RUNTIME_DIRECTORIES + ] + yield from (current_path / name for name in directories) + yield from (current_path / name for name in filenames) + + +def _make_database_directory_portable(root: Path) -> dict[str, int]: + """Replace external DB links with copies and internal links with relatives.""" + root_resolved = root.resolve() + copied = 0 + relativized = 0 + for path in sorted(_database_bundle_paths(root)): + if not path.is_symlink(): + continue + target = path.resolve(strict=True) + path.unlink() + if target.is_relative_to(root_resolved): + # Compute the relative link against the *resolved* parent: target is + # already canonicalized by resolve(), and on macOS the raw parent may + # still carry the /var -> /private/var symlink. Mixing the two makes + # relpath walk up to '/' and back down (../../private/var/...), an + # absolute-in-disguise link that breaks once copytree moves it. + # os.path.relpath (not Path.relative_to(walk_up=)) for ../ links: walk_up is 3.12+, project is 3.10+. + path.symlink_to( + os.path.relpath(target, start=path.parent.resolve()), + target_is_directory=target.is_dir(), + ) + relativized += 1 + elif target.is_dir(): + shutil.copytree(target, path) + copied += 1 + else: + shutil.copy2(target, path) + copied += 1 + return {"external_links_copied": copied, "internal_links_relativized": relativized} + + +def _has_external_database_links( + root: Path, + *, + paths: Iterable[Path] | None = None, +) -> bool: + """Return whether selected database paths contain non-portable links. + + ``paths`` bounds the check to a release bundle. This avoids recursively + walking large raw-alignment directories that are deliberately excluded + from published search databases. + """ + root_resolved = root.resolve() + candidates = _database_bundle_paths(root) if paths is None else paths + for path in candidates: + if not path.is_symlink(): + continue + if path.readlink().is_absolute(): + return True + try: + target = path.resolve(strict=True) + except FileNotFoundError: + return True + if not target.is_relative_to(root_resolved): + return True + return False + + +def _search_database_bundle_sources( + source_root: Path, + manifest: dict[str, Any], + aln_type: str, +) -> set[Path]: + """Return only the files required by a published custom-search bundle.""" + values = [manifest.get("search_target"), manifest.get("conversion_target")] + if aln_type == "mmseqs": + values.append(manifest.get("cluster_alignments")) + if any( + not isinstance(value, str) or not value or Path(value).name != value + for value in values + ): + raise ValueError( + f"unsafe database prefix in {source_root / 'exact_cluster.json'}" + ) + prefixes = {value for value in values if isinstance(value, str)} + sources: set[Path] = set() + for prefix in prefixes: + sources.update( + path + for path in source_root.glob(f"{prefix}*") + if path.is_file() or path.is_symlink() + ) + return sources + + +def publish_search_database_bundle( + *, + source_root: Path, + target_root: Path, + aln_type: str, +) -> dict[str, int | str]: + """Atomically publish the portable files needed for custom searches. + + The full Foldseek source database and exact-clustering build artifacts are + not needed after ``createclusearchdb``. MMseqs retains its full target and + representative-to-member alignments because ``expandaln`` followed by + member-level ``align`` requires both. + """ + if aln_type not in {"foldseek", "mmseqs"}: + raise ValueError(f"unsupported alignment type: {aln_type}") + full_db = source_root / source_root.name + manifest = _completed_exact_search_manifest(full_db, aln_type) + if manifest is None: + raise ValueError(f"incomplete exact-cluster database: {source_root}") + + sources = _search_database_bundle_sources(source_root, manifest, aln_type) + if _has_external_database_links(source_root, paths=sources): + raise ValueError(f"non-portable database links in {source_root}") + + staging = target_root.parent / f".{target_root.name}.installing" + backup = target_root.parent / f".{target_root.name}.previous" + target_root.parent.mkdir(exist_ok=True, parents=True) + for path in (staging, backup): + if path.exists(): + shutil.rmtree(path) + staging.mkdir() + try: + for source in sorted(sources): + link_or_copy_file(source, staging / source.name) + if _has_external_database_links(staging): + raise ValueError(f"published database bundle is not portable: {staging}") + if target_root.exists(): + target_root.rename(backup) + staging.rename(target_root) + except BaseException: + if staging.exists(): + shutil.rmtree(staging) + if backup.exists() and not target_root.exists(): + backup.rename(target_root) + raise + if backup.exists(): + shutil.rmtree(backup) + + regular_files = [path for path in target_root.iterdir() if path.is_file()] + return { + "alignment_type": aln_type, + "file_count": len(regular_files), + "apparent_size": sum(path.stat().st_size for path in regular_files), + "search_target": str(manifest["search_target"]), + "conversion_target": str(manifest["conversion_target"]), + } + + +def _path_signature(path: Path, *, portable: bool = False) -> dict[str, int | str]: + stat = path.stat() + signature: dict[str, int | str] = { + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + signature["name" if portable else "path"] = ( + path.name if portable else str(path.resolve()) + ) + return signature + + +def _identifier_digest(identifiers: set[str]) -> str: + digest = hashlib.sha256() + for identifier in sorted(identifiers): + digest.update(identifier.encode()) + digest.update(b"\n") + return digest.hexdigest() + + +def _database_content_signature(database: Path) -> dict[str, int | str]: + """Hash the selected database files without including their location.""" + files = sorted( + path for path in database.parent.glob(f"{database.name}*") if path.is_file() + ) + if not files: + raise FileNotFoundError(f"missing selected database files: {database}") + digest = hashlib.sha256() + total_size = 0 + for path in files: + size = path.stat().st_size + total_size += size + digest.update(path.name.removeprefix(database.name).encode()) + digest.update(b"\0") + with path.open("rb") as handle: + while chunk := handle.read(1024 * 1024): + digest.update(chunk) + digest.update(b"\n") + return { + "file_count": len(files), + "size": total_size, + "sha256": digest.hexdigest(), + } + + +def _database_entry_count(database: Path) -> int: + with database.with_suffix(".index").open("rb") as handle: + return sum(1 for _ in handle) + + +def database_identifiers(database: Path) -> set[str]: + """Return identifiers for records actually selected into a database.""" + lookup = {} + with database.with_suffix(".lookup").open() as handle: + for line in handle: + fields = line.split() + if len(fields) >= 2: + lookup[fields[0]] = fields[1] + selected = set() + with database.with_suffix(".index").open() as handle: + for line in handle: + fields = line.split() + if fields and fields[0] in lookup: + selected.add(lookup[fields[0]]) + return selected + + +def exact_search_database_paths( + db_dir: Path, + search_db: str, + aln_type: str, +) -> tuple[Path, Path, Path | None]: + """Return full target, representative target and expansion alignment DB.""" + root = db_dir / f"{search_db}_{aln_type}" + full_target = root / root.name + if aln_type == "foldseek": + return full_target, root / "clustered", None + if aln_type == "mmseqs": + return full_target, root / "representatives", root / "cluster_alignments" + raise ValueError(f"unsupported alignment type: {aln_type}") + + +def _completed_exact_search_manifest( + full_db: Path, aln_type: str +) -> dict[str, Any] | None: + """Return a valid exact-cluster manifest without mutating its database.""" + root = full_db.parent + manifest = read_json_cache(root / "exact_cluster.json") + try: + source_signature = _path_signature(full_db.with_suffix(".index"), portable=True) + except OSError: + return None + expected = { + "alignment_type": aln_type, + "identity": EXACT_CLUSTER_IDENTITY, + "coverage": EXACT_CLUSTER_COVERAGE, + "coverage_mode": 0, + "source_index": source_signature, + "portable": True, + "compressed_search_target": False, + } + search_target = root / ( + "clustered" if aln_type == "foldseek" else "representatives" + ) + expected["search_target"] = search_target.name + expected["conversion_target"] = ( + search_target.name if aln_type == "foldseek" else full_db.name + ) + expected_outputs = [ + search_target.with_suffix(".dbtype"), + Path(f"{search_target}.idx.dbtype"), + ] + if aln_type == "mmseqs": + expected["cluster_alignments"] = "cluster_alignments" + expected_outputs.append((root / "cluster_alignments").with_suffix(".dbtype")) + if ( + manifest is None + or not all(manifest.get(key) == value for key, value in expected.items()) + or not all(path.is_file() for path in expected_outputs) + ): + return None + try: + sources = _search_database_bundle_sources(root, manifest, aln_type) + except (KeyError, TypeError, ValueError): + return None + if _has_external_database_links(root, paths=sources): + return None + return manifest + + +def make_exact_search_db( + *, + full_db: Path, + aln_type: str, + tmp_dir: Path, + threads: int, +) -> dict[str, Any]: + """Build and index an exactly deduplicated, expandable search target. + + The search cap is applied to representatives. Foldseek's native cluster + search realigns every expanded structure. MMseqs uses a representative + search followed by ``expandaln`` and a final member-level ``align``. + """ + if aln_type not in {"foldseek", "mmseqs"}: + raise ValueError(f"unsupported alignment type: {aln_type}") + if not _database_files_exist(full_db, aln_type): + raise FileNotFoundError(f"missing full {aln_type} target DB: {full_db}") + + root = full_db.parent + manifest_path = root / "exact_cluster.json" + source_signature = _path_signature(full_db.with_suffix(".index"), portable=True) + expected = { + "alignment_type": aln_type, + "identity": EXACT_CLUSTER_IDENTITY, + "coverage": EXACT_CLUSTER_COVERAGE, + "coverage_mode": 0, + "source_index": source_signature, + "portable": True, + "compressed_search_target": False, + } + search_target = root / ( + "clustered" if aln_type == "foldseek" else "representatives" + ) + expansion_db = root / "cluster_alignments" if aln_type == "mmseqs" else None + manifest = _completed_exact_search_manifest(full_db, aln_type) + if manifest is not None: + return manifest + + clusters = root / "exact_clusters" + representatives = root / "representatives" + cluster_alignments = root / "cluster_alignments" + clustered = root / "clustered" + for database in [clusters, representatives, cluster_alignments, clustered]: + _remove_database_prefix(database) + manifest_path.unlink(missing_ok=True) + tmp_dir.mkdir(exist_ok=True, parents=True) + + run( + [ + aln_type, + "linclust", + str(full_db), + str(clusters), + str(tmp_dir / "linclust"), + "--min-seq-id", + str(EXACT_CLUSTER_IDENTITY), + "-c", + str(EXACT_CLUSTER_COVERAGE), + "--cov-mode", + "0", + "--threads", + str(threads), ] ) + if aln_type == "foldseek": + # Foldseek 10.941's cluster-search expansion segfaults in + # mergeresultsbyset for compressed createclusearchdb targets. + run( + [ + "foldseek", + "createclusearchdb", + str(full_db), + str(clusters), + str(clustered), + "--threads", + str(threads), + "--compressed", + "0", + ] + ) + search_target = clustered + else: + run( + [ + "mmseqs", + "createsubdb", + str(clusters), + str(full_db), + str(representatives), + "--subdb-mode", + "0", + ] + ) + # expandaln needs representative-to-member alignments, not only the + # key-only cluster membership emitted by linclust. Do not repeat the + # exact-clustering thresholds here: linclust can cluster sequences + # with terminal X residues that MMseqs cannot align at 100% coverage. + # This database is only an expansion map; the post-expansion align + # below applies the configured search e-value and coverage filters. + run( + [ + "mmseqs", + "align", + str(representatives), + str(full_db), + str(clusters), + str(cluster_alignments), + "-a", + "-e", + "1e100", + "--add-self-matches", + "1", + "--threads", + str(threads), + ] + ) + search_target = representatives + + run( + [ + aln_type, + "createindex", + search_target.name, + str((tmp_dir / "index").resolve()), + "--threads", + str(threads), + ], + cwd=root, + ) + link_report = _make_database_directory_portable(root) + member_count = _database_entry_count(full_db) + representative_count = _database_entry_count(search_target) + payload = { + **expected, + "search_target": search_target.name, + "conversion_target": ( + search_target.name if aln_type == "foldseek" else full_db.name + ), + "cluster_database": clusters.name, + "member_count": member_count, + "representative_count": representative_count, + "redundant_member_count": member_count - representative_count, + "link_normalization": link_report, + } + if expansion_db is not None: + payload["cluster_alignments"] = expansion_db.name + write_json_atomic(manifest_path, payload) + return payload def make_sub_db( @@ -72,6 +633,8 @@ def make_sub_db( full_db: Path, sub_db: Path, aln_type: str, + *, + portable: bool = False, ) -> list[str]: """ Requires a list of already generated annotation entries. @@ -91,12 +654,18 @@ def make_sub_db( """ # Map chain ids to full database ids sub_db_lookup_file = sub_db / "ids.tsv" + database = sub_db / sub_db.name + _remove_database_prefix(database) found = set() with open(full_db.parent / f"{full_db.name}.lookup", "r") as f: with open(sub_db_lookup_file, "w") as fw: for line in f: fields = line.split() - if fields[1] in entry_chain_ids: + # Foldseek emits one record per model but uses the same chain + # identifier for every model. PLINDER annotations use the + # first model, and the lookup is ordered by model, so retain + # only the first record for each requested chain. + if fields[1] in entry_chain_ids and fields[1] not in found: fw.write(line) found.add(fields[1]) # Create subdb @@ -107,31 +676,9 @@ def make_sub_db( "createsubdb", str(sub_db_lookup_file), str(full_db), - str(sub_db / sub_db.name), + str(database), "--subdb-mode", - "1", - ] - ) - run( - [ - "foldseek", - "createsubdb", - str(sub_db_lookup_file), - f"{full_db}_ss", - f"{sub_db / sub_db.name}_ss", - "--subdb-mode", - "1", - ] - ) - run( - [ - "foldseek", - "createsubdb", - str(sub_db_lookup_file), - f"{full_db}_ca", - f"{sub_db / sub_db.name}_ca", - "--subdb-mode", - "1", + "0" if portable else "1", ] ) elif aln_type == "mmseqs": @@ -141,7 +688,7 @@ def make_sub_db( "createsubdb", str(sub_db_lookup_file), str(full_db), - str(sub_db / sub_db.name), + str(database), ] ) @@ -149,13 +696,8 @@ def make_sub_db( return list(missing) -def get_ids_in_db(data_dir: Path, search_db: str, aln_type: str) -> pd.DataFrame: - sub_db_file = data_dir / "dbs" / "subdbs" / f"{search_db}_{aln_type}" / "ids.tsv" - return pd.read_csv(sub_db_file, sep="\t", header=None) - - def get_db_ids( - entries: Dict[str, "Entry"], + entries: Dict[str, "EntryView"], search_db: str, aln_type: str, entry_ids: Optional[list[str]] = None, @@ -166,7 +708,7 @@ def get_db_ids( Parameters ---------- - entries : Dict[str, Entry] + entries : Dict[str, EntryView] the collection of entries search_db : str search_db in ["apo", "holo", "pred"] @@ -190,7 +732,11 @@ def get_db_ids( def make_sub_dbs( db_dir: Path, db_sources: Dict[str, Path], - entries: Dict[str, "Entry"], + entries: Dict[str, "EntryView"] | None = None, + *, + identifiers_by_database: dict[str, set[str]] | None = None, + tmp_dir: Path | None = None, + threads: int = 1, ) -> None: """ Create the apo/holo subdbs for score @@ -202,21 +748,116 @@ def make_sub_dbs( directory where subdbs get written db_sources : Dict[str, Path] map of database name to path to full database - entries : Dict[str, Entry] - map of all the entries + entries : Dict[str, EntryView], optional + Map of entries used to derive identifiers for scorer-managed databases. + identifiers_by_database : dict[str, set[str]], optional + Precomputed identifiers keyed by ``{search_db}_{alignment_type}``. + The release pipeline uses this to select protein receptor chains + directly from the chain index without constructing all systems. """ - db_dir.mkdir(exist_ok=True) + db_dir.mkdir(exist_ok=True, parents=True) report = {} + cluster_report = {} for search_db_aln_type, full_db in db_sources.items(): - search_db, aln_type = search_db_aln_type.split("_") + search_db, aln_type = search_db_aln_type.rsplit("_", 1) subdb = db_dir / search_db_aln_type subdb.mkdir(exist_ok=True) - report[search_db_aln_type] = make_sub_db( - get_db_ids(entries, search_db, aln_type), - full_db, - subdb, - aln_type, + if ( + identifiers_by_database is not None + and search_db_aln_type in identifiers_by_database + ): + requested_ids = identifiers_by_database[search_db_aln_type] + elif entries is not None: + requested_ids = get_db_ids(entries, search_db, aln_type) + else: + raise ValueError(f"no identifiers supplied for {search_db_aln_type}") + selection_manifest = subdb / "selection.json" + source_lookup = full_db.parent / f"{full_db.name}.lookup" + selection = { + "alignment_type": aln_type, + "portable": True, + "identifier_count": len(requested_ids), + "identifier_sha256": _identifier_digest(requested_ids), + "source_lookup": _path_signature(source_lookup), + } + cached = read_json_cache(selection_manifest) + selected_database = subdb / subdb.name + cluster_manifest = _completed_exact_search_manifest(selected_database, aln_type) + complete = ( + cached is not None + and all(cached.get(key) == value for key, value in selection.items()) + and isinstance(cached.get("target_database"), dict) + and _database_files_exist(selected_database, aln_type) + and cluster_manifest is not None ) - with (db_dir / "missing.json").open("w") as f: - json.dump(report, f) + if complete: + assert cached is not None + missing = list(cached.get("missing", [])) + else: + backend_tmp = (tmp_dir or db_dir / "scratch") / search_db_aln_type + working_subdb = subdb + if tmp_dir is not None: + working_subdb = backend_tmp / "build" / search_db_aln_type + if working_subdb.exists(): + shutil.rmtree(working_subdb) + working_subdb.mkdir(exist_ok=True, parents=True) + missing = sorted( + make_sub_db( + requested_ids, + full_db, + working_subdb, + aln_type, + portable=True, + ) + ) + working_database = working_subdb / working_subdb.name + if search_db_aln_type.startswith("monomer_") and not ( + working_database.with_suffix(".index").is_file() + and _database_entry_count(working_database) + ): + # linclust crashes on an empty database. An empty monomer + # universe is not an error: downstream bundling skips it. + # Retire any earlier build so it is not published as current. + LOG.info(f"no {search_db_aln_type} chains selected; skipping") + for stale in ("exact_cluster.json", "selection.json"): + (subdb / stale).unlink(missing_ok=True) + for prefix in ( + subdb.name, + "exact_clusters", + "representatives", + "cluster_alignments", + "clustered", + ): + _remove_database_prefix(subdb / prefix) + report[search_db_aln_type] = missing + continue + cluster_manifest = make_exact_search_db( + full_db=working_database, + aln_type=aln_type, + tmp_dir=backend_tmp / "work", + threads=threads, + ) + working_selection = working_subdb / "selection.json" + write_json_atomic( + working_selection, + { + **selection, + "target_database": _database_content_signature(working_database), + "missing": missing, + }, + ) + if tmp_dir is not None: + install_database_directory( + working_subdb, + subdb, + preserve_directories=("aln", "mapped_aln"), + ) + report[search_db_aln_type] = missing + if cluster_manifest is None: + raise RuntimeError( + f"exact clustering did not complete for {search_db_aln_type}" + ) + cluster_report[search_db_aln_type] = cluster_manifest + write_json_atomic(db_dir / "missing.json", report) + write_json_atomic(db_dir / "exact_clusters.json", cluster_report) diff --git a/src/plinder/data/docs.py b/src/plinder/data/docs.py index 8fe09cc5a..8994b3742 100644 --- a/src/plinder/data/docs.py +++ b/src/plinder/data/docs.py @@ -2,131 +2,754 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations +import re +from functools import cache from pathlib import Path import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq -from plinder.data import column_descriptions -from plinder.data.utils.annotations.aggregate_annotations import Entry, System -from plinder.data.utils.annotations.get_ligand_validation import ( - EntryValidation, - ResidueListValidation, +from plinder.core.release import RELEASE_TABLES, PlinderRelease +from plinder.core.scores.metrics import ( + CHEMICAL_CLUSTER_SUMMARY_COLUMNS, + is_chemical_cluster_metric, ) -from plinder.data.utils.annotations.ligand_utils import Ligand -from plinder.data.utils.annotations.protein_utils import Chain +from plinder.data import column_descriptions TSV_DIR = Path(column_descriptions.__file__).parent -VALIDATION_TYPES = [ - "system_pocket", - "system_ligand", - "ligand_interacting_ligand_chains", - "ligand_neighboring_ligand_chains", - "ligand_protein_chains", - "system_ligand_chains", - "system_protein_chains", -] -VALIDATION_OUTLIER_KEYS = [ - "chirality", - "clashes", - "density", - "geometry", -] -MAPPING_NAMES = [ - "CATH", - "ECOD", - "ECOD_t_name", - "Pfam", - "SCOP2", - "SCOP2B", - "PANTHER", - "UniProt", - "kinase_name", -] -CHAIN_TYPES = [ - "system_protein_chains", - "system_ligand_chains", - "ligand_interacting_ligand_chains", - "ligand_neighboring_ligand_chains", - "ligand_protein_chains", -] +TABLE_TSV_DIR = TSV_DIR / "tables" + +_PUBLISHED_INTERFACE_COVER_COLUMN = re.compile( + r"(?:interface_qcov__\d+__(?:directed_set_cover|reciprocal_component)|" + r"interface_side_qcov__\d+__chain_[12]_(?:directed_set_cover|reciprocal_component))" +) +_PUBLISHED_LIGAND_COMPONENT_COLUMN = re.compile( + r"[^_]+(?:_[^_]+)*__\d+__ligand__reciprocal_component" +) + +DERIVED_COLUMN_DESCRIPTIONS = { + "ligand_binding_affinity": ( + "Median pKi or pKd for uncensored BindingDB measurements with one endpoint " + "and a target sequence matching this ligand's receptor; missing if ambiguous" + ), + "ligand_binding_affinity_endpoint": ( + "BindingDB endpoint (Ki or Kd) used for ligand_binding_affinity" + ), + "ligand_binding_affinity_measurement_count": ( + "Number of BindingDB measurements used for ligand_binding_affinity" + ), + "system_has_binding_affinity": ( + "Whether any ligand in the system has an unambiguous, sequence-matched " + "BindingDB affinity" + ), + "pdbid_ligid": "PDB ID and ligand HET code reported in a BindingDB cross-reference", + "pdb_id": "PDB ID reported in a BindingDB ligand-target-complex cross-reference", + "ligand_het_id": "Ligand HET code reported by BindingDB", + "reactant_set_id": "BindingDB source reactant-set identifier, when provided", + "monomer_id": "BindingDB source monomer identifier, when provided", + "curation_source": "BindingDB curation or imported-data source", + "article_doi": "DOI of the source publication, when provided by BindingDB", + "bindingdb_entry_doi": "BindingDB DOI for the source entry, when provided", + "source_row": "Zero-based row number in the source BindingDB TSV", + "target_sequences": "All target-chain sequences reported for this measurement", + "target_sequence": ( + "Target-chain sequence when exactly one was reported; otherwise missing" + ), + "endpoint": "Measured affinity endpoint: Ki or Kd", + "raw_value": "BindingDB affinity value in nM, including any inequality sign", + "relation": ( + "Equality or inequality for the pKi/pKd value; reversed from the nM " + "inequality because the logarithmic scale is inverse" + ), + "value_nm": "Numeric affinity value in nM without its inequality sign", + "pchembl": "pKi or pKd (9 - log10 of nM value), before censoring checks", + "representative_entry_pdb_id": ( + "PDB entry containing the protein-cluster representative; together with " + "representative_chain_asym_id identifies the cluster" + ), + "representative_chain_asym_id": ( + "Source label_asym_id of the protein-cluster representative; missing " + "when the chain could not be clustered" + ), + "is_representative": ( + "Whether this protein chain is its cluster representative; missing " + "when the chain could not be clustered" + ), + "status": ( + "Protein clustering outcome: clustered, weekly_assigned (searched " + "against fixed representatives), missing_sequence (MMseqs), or " + "not_in_foldseek_db (Foldseek did not extract this chain from the " + "deposited structure)" + ), + "chain_is_ligand_like": ( + "Whether this chain is ligand-like rather than an eligible receptor chain" + ), + "chain_type": "Raw CIF receptor polymer type", + "chain_receptor_type": ("Receptor polymer category: protein, dna, rna, or dna+rna"), + "chain_is_holo": ( + "Whether the chain participates in a holo receptor or is excluded from " + "the apo partition" + ), + "chain_uniprot_ids": "UniProt accessions mapped to the chain", + "chain_sequence": ( + "Full polymer sequence in one-letter code, keyed by the source " + "asymmetric-chain ID" + ), + "chain_sequence_noncanonical": ( + "Full polymer sequence from _entity_poly.pdbx_seq_one_letter_code, with " + "modified residues as (CCD) tokens" + ), + "chain_modified_residues": ( + "Non-canonical SEQRES monomers as {auth_seq}:{comp_id}:{asym}:{label_seq}" + ">{parent} (details), the residue address of ligand_covalent_linkages " + "(comp_id is entity_poly_seq.mon_id); unresolved positions have auth_seq ?; " + "parent and details from _pdbx_struct_mod_residue, else the CCD parent" + ), + "biounit_id": "Biological assembly identifier", + "chain_instance": ( + "Assembly chain instance encoded as ." + ), + "chain_role": "Assembly role: receptor, ligand, or water", + "chain_num_contacting_ions": ( + "Number of ion chains contacting this assembly-chain instance" + ), + "chain_num_contacting_artifacts": ( + "Number of crystallization-artifact chains contacting this " + "assembly-chain instance" + ), + "chain_num_contacting_other_ligands": ( + "Number of other ligand chains contacting this assembly-chain instance" + ), + "chain_num_contacting_proteins": ( + "Number of other polypeptide chains contacting this assembly-chain instance" + ), + "source_mmcif_major_revision": ( + "Major revision number of the source PDB mmCIF used during ingest" + ), + "source_mmcif_minor_revision": ( + "Minor revision number of the source PDB mmCIF used during ingest" + ), + "reference_system_id": "PLINDER system or interface linked to this apo chain", + "reference_side": "Interface side linked to this apo chain: 1 or 2", + "reference_chain_instance": ( + "Assembly-chain instance on the corresponding reference interface side" + ), + "reference_chain_asym_id": ( + "Source asymmetric-chain ID on the corresponding reference interface side" + ), + "linked_structure_id": "Stable identifier for the linked apo chain", + "source_entry_id": "PDB entry containing the linked apo chain", + "source_chain_asym_id": "Source asymmetric-chain ID of the linked apo chain", + "source_chain_auth_id": "Author chain ID of the linked apo chain", + "source_biounit_id": "Source biological assembly containing the apo chain", + "source_chain_instance": "Exact biological-assembly chain instance that was scored", + "source_num_contacting_ions": "Number of ion chains contacting the apo chain", + "source_num_contacting_artifacts": ( + "Number of crystallization-artifact chains contacting the apo chain" + ), + "source_num_contacting_other_ligands": ( + "Number of other ligand chains contacting the apo chain" + ), + "source_num_contacting_proteins": ( + "Number of other protein chains contacting the apo chain" + ), + "source_resolution": "Experimental resolution of the apo source entry", + "rank": "Apo candidate rank within the reference ligand system or interface side", + "num_ligand_pockets": "Number of holo ligand pockets matched by this apo chain", + "min_pocket_fident": "Minimum pocket sequence identity across matched ligands", + "mean_pocket_fident": "Mean pocket sequence identity across matched ligands", + "min_protein_fident_weighted_sum": ( + "Minimum chain-length-weighted protein sequence identity across matched ligands" + ), + "min_protein_fident_qcov_weighted_sum": ( + "Minimum chain-length-weighted protein identity times query coverage " + "across matched ligands" + ), + "min_protein_lddt_weighted_sum": ( + "Minimum chain-length-weighted protein LDDT across matched ligands" + ), + "mmseqs_fident": "MMseqs sequence identity between reference and apo chains", + "mmseqs_query_coverage": ( + "Fraction of the reference chain covered by the MMseqs alignment" + ), + "mmseqs_target_coverage": ( + "Fraction of the apo chain covered by the MMseqs alignment" + ), + "foldseek_lddt": ( + "Foldseek local-distance difference test score for the same chain pair" + ), + "selected_residue_numbers": ( + "Source-mmCIF residue numbers selected by any ligand pocket or protein " + "interface, ordered by selected_residue_indices" + ), + "selected_residue_indices": ( + "Zero-based resolved-chain indices corresponding positionally to " + "selected_residue_numbers" + ), + "interface_chain_1": "First canonical assembly-chain instance", + "interface_chain_2": "Second canonical assembly-chain instance", + "interface_chain_1_residue_numbers": ( + "Source-mmCIF residue numbers at the interface on chain 1" + ), + "interface_chain_1_residue_indices": ( + "Zero-based resolved-chain indices corresponding positionally to chain " + "1 residue numbers" + ), + "interface_chain_2_residue_numbers": ( + "Source-mmCIF residue numbers at the interface on chain 2" + ), + "interface_chain_2_residue_indices": ( + "Zero-based resolved-chain indices corresponding positionally to chain " + "2 residue numbers" + ), + "interface_num_contact_residue_pairs": ( + "Number of residue pairs in contact across the protein interface" + ), + "interface_contact_area": ( + "Voronota-LT contact area in square angstroms between the two chains in " + "the full biological assembly; null when the assembly tessellation was " + "skipped or failed" + ), + "prodigy_is_annotated": ( + "Whether PRODIGY-cryst features and a biological/crystal label are available" + ), + "prodigy_label": "PRODIGY-cryst BIO or XTAL interface label", + "prodigy_probability_bio": ( + "PRODIGY-cryst probability that the interface is biological" + ), + "prodigy_link_density": "PRODIGY-cryst interface link-density feature", + "prodigy_intermolecular_contacts": ( + "PRODIGY-cryst count of intermolecular atomic contacts" + ), + "prodigy_charged_charged_contacts": ( + "PRODIGY-cryst count of charged-charged contacts" + ), + "prodigy_charged_polar_contacts": ("PRODIGY-cryst count of charged-polar contacts"), + "prodigy_charged_apolar_contacts": ( + "PRODIGY-cryst count of charged-apolar contacts" + ), + "prodigy_polar_polar_contacts": ("PRODIGY-cryst count of polar-polar contacts"), + "prodigy_apolar_polar_contacts": ("PRODIGY-cryst count of apolar-polar contacts"), + "prodigy_apolar_apolar_contacts": ("PRODIGY-cryst count of apolar-apolar contacts"), + "representative_ligand_id": ( + "Ligand ID selected as the representative for a ligand-pocket group" + ), + "representative_system_id": ( + "System ID selected as the representative for a ligand pocket or " + "protein interface" + ), + "receptor_chain_asym_ids": ( + "Asymmetric-chain IDs in the representative receptor-chain set" + ), + "receptor_set_id": ( + "Stable identifier for the representative set of receptor chains" + ), + "pocket_residues": ( + "Representative pocket residues encoded as asym ID, residue number, " + "and zero-based resolved-chain index" + ), + "interactions": ( + "Representative protein-ligand interactions encoded with their receptor " + "residue mapping and interaction type" + ), + "residue_label_seq_id": ("Receptor residue number from _atom_site.label_seq_id"), + "residue_index": "Zero-based position among resolved residues in the chain", + "residue_auth_seq_id": ( + "Depositor-provided receptor residue number from _atom_site.auth_seq_id" + ), + "residue_insertion_code": ( + "Depositor-provided receptor residue insertion code, or . when absent" + ), + "is_pli": ( + "Whether this pocket residue participates in a detected protein-ligand " + "interaction" + ), + "half_interface_id": "Stable identifier for one representative interface side", + "instance_chain_id": "Assembly-chain instance forming this half-interface", + "residue_numbers": "Source-mmCIF residue numbers in this half-interface", + "residue_indices": ( + "Zero-based resolved-chain indices corresponding positionally to " + "residue_numbers" + ), + "half_interface_1_id": "First half-interface of this representative", + "half_interface_2_id": "Second half-interface of this representative", + "side_1_half_interface_id": ( + "Representative half-interface assigned to the first query side" + ), + "side_2_half_interface_id": ( + "Representative half-interface assigned to the second query side" + ), + "biounit_num_ligands": "Number of ligands in the biological assembly", + "biounit_num_unique_ccd_codes": ( + "Number of distinct ligand CCD codes in the biological assembly" + ), + "biounit_num_proper_ligands": ( + "Number of proper ligands in the biological assembly" + ), + "system_protein_chains_total_length": ( + "Total length of all receptor polymer chains in the system" + ), + "system_unique_ccd_codes": "Distinct ligand CCD codes in the system", + "system_proper_unique_ccd_codes": ( + "Distinct CCD codes of proper ligands in the system" + ), + "ligand_is_shape_comparable": ( + "Whether the canonical ligand SDF supports finite shape, color, and " + "SuCOS self-scoring" + ), + "ligand_smiles_id": ( + "Integer node ID assigned to this exact canonical SMILES for ligand " + "similarity scoring" + ), + "ligand_smiles_id_1": "Unique-SMILES node ID for the first MMP ligand", + "ligand_smiles_id_2": "Unique-SMILES node ID for the second MMP ligand", + "ligand_smiles_1": "Canonical SMILES for the first MMP ligand", + "ligand_smiles_2": "Canonical SMILES for the second MMP ligand", + "transformation": "MMP transformation directed from ligand 1 to ligand 2", + "shared_core_smiles": "Shared MMP core with attachment points marked by *", + "num_cuts": "Number of attachment points in the shared MMP core", + "shared_core_num_heavy_atoms": "Number of heavy atoms in the shared MMP core", + "ligand_1_num_heavy_atoms": "Number of heavy atoms in the first MMP ligand", + "ligand_2_num_heavy_atoms": "Number of heavy atoms in the second MMP ligand", + "ligand_1_shared_core_fraction": ( + "Fraction of the first ligand's heavy atoms contained in the shared core" + ), + "ligand_2_shared_core_fraction": ( + "Fraction of the second ligand's heavy atoms contained in the shared core" + ), + "ligand_max_cofactor_similarity": ( + "Maximum ECFP4/1024 Tanimoto similarity, as a percentage, to any CCD " + "structure in the cofactor list" + ), + "ligand_most_similar_cofactor": ( + "CCD code of the cofactor with maximum ECFP4/1024 Tanimoto similarity" + ), + "ligand_is_cofactor_like": ( + "Whether maximum similarity to a listed CCD cofactor is at least 90 percent" + ), +} + +DERIVED_COLUMN_DESCRIPTIONS.update( + { + f"system_ligand_has_{name}": description + for name, description in { + "lipinski": "Whether the system has a Lipinski ligand", + "cofactor": "Whether the system has a cofactor ligand", + "fragment": "Whether the system has a fragment ligand", + "monosaccharide": ( + "Whether the system has a ligand containing one saccharide unit" + ), + "oligosaccharide": ( + "Whether the system has a ligand containing multiple saccharide units" + ), + "mononucleotide": ( + "Whether the system has a ligand containing one nucleotide unit" + ), + "oligonucleotide": ( + "Whether the system has a ligand containing multiple nucleotide units" + ), + "monopeptide": ( + "Whether the system has a ligand containing one peptide unit" + ), + "oligopeptide": ( + "Whether the system has a ligand containing multiple peptide units" + ), + "artifact": "Whether the system has an artifact ligand", + "other": "Whether the system has a ligand classified as other", + "covalent": "Whether the system has a covalent ligand", + "invalid": "Whether the system has an invalid ligand", + "ion": "Whether the system has an ion", + }.items() + } +) + + +# Human-readable labels for the fingerprint (chemical) clustering metrics. +# MHFP6: Probst, D. & Reymond, J-L. "A probabilistic molecular fingerprint for +# big data settings." J. Cheminform. 10, 8 (2018). doi:10.1186/s13321-018-0321-8 +_METRIC_LABELS = { + "tanimoto_similarity_ecfp4_1024": "ECFP4/1024 Tanimoto similarity", + "jaccard_similarity_mhfp6_2048": ( + "MHFP6/2048 MinHash-estimated Jaccard similarity (Probst & Reymond 2018)" + ), +} +_CHEMICAL_SUMMARY_LABELS = { + "tanimoto_similarity_ecfp4_1024": "ECFP4/1024 Tanimoto", + "jaccard_similarity_mhfp6_2048": "MHFP6/2048 Jaccard", +} +for _metric, _column in CHEMICAL_CLUSTER_SUMMARY_COLUMNS.items(): + DERIVED_COLUMN_DESCRIPTIONS[_column] = ( + f"Cluster ID from the 90-percent {_CHEMICAL_SUMMARY_LABELS[_metric]} set " + "cover; every member has a direct threshold-qualified edge to its " + "representative" + ) + DERIVED_COLUMN_DESCRIPTIONS[f"{_column}_num_pdb_ids"] = ( + "Number of distinct PDB entries represented in the ligand's 90-percent " + f"{_CHEMICAL_SUMMARY_LABELS[_metric]} set-cover cluster" + ) def get_cluster_column_descriptions( - plindex: pd.DataFrame + plindex: pd.DataFrame, ) -> list[tuple[str, str | None, str | None]]: rows: list[tuple[str, str | None, str | None]] = [] - component_columns = [c for c in plindex.columns if c.endswith("__component")] - for column in component_columns: - metric, threshold, directed, cluster = column.split("__") + set_cover_columns = [ + c + for c in plindex.columns + if c.endswith("__set_cover") and not c.endswith("__directed_set_cover") + ] + for column in set_cover_columns: + parts = column.split("__") + metric, threshold = parts[:2] + ligand_level = parts[2] == "ligand" + level = "ligand-level " if ligand_level else "" rows.append( ( column, "str", - f"Cluster ID for {directed} {cluster} built from {metric} metric with {threshold} threshold", + f"Cluster ID for {level}set cover built from reciprocal-minimum " + f"{_METRIC_LABELS.get(metric, metric)} with {threshold} threshold; " + "each member has a direct threshold-qualified edge to its " + "representative", ) ) - community_columns = [c for c in plindex.columns if c.endswith("__community")] - for column in community_columns: - metric, threshold, cluster = column.split("__") + directed_cover_columns = [ + c for c in plindex.columns if c.endswith("directed_set_cover") + ] + for column in directed_cover_columns: + parts = column.split("__") + metric, threshold = parts[:2] + ligand_level = parts[2] == "ligand" + half_interface = parts[-1].startswith("chain_") + level = ( + "ligand-level " + if ligand_level + else f"{parts[-1].removesuffix('_directed_set_cover').replace('_', ' ')} " + if half_interface + else "" + ) rows.append( ( column, "str", - f"Cluster ID for {cluster} built from {metric} metric with {threshold} threshold", + f"Cluster ID for {level}directed set cover built from " + f"{_METRIC_LABELS.get(metric, metric)} with {threshold} threshold; " + "each member's query-to-centroid score meets the threshold", + ) + ) + component_columns = [ + column for column in plindex.columns if column.endswith("reciprocal_component") + ] + for column in component_columns: + metric, threshold = column.split("__", maxsplit=2)[:2] + rows.append( + ( + column, + "str | None", + f"Full-graph component at {metric} {threshold} threshold; an edge " + "requires similarity in both directions. Connected members may " + "be linked through other members rather than directly", ) ) - return rows + centroid_columns = [ + c + for c in plindex.columns + if c.endswith( + ( + "__set_cover__is_centroid", + "__directed_set_cover__is_centroid", + ) + ) + ] + for column in centroid_columns: + parts = column.split("__") + metric, threshold = parts[:2] + ligand_level = parts[2] == "ligand" + level = "ligand-level " if ligand_level else "" + cover_kind = ( + "directed set-cover" if "__directed_set_cover__" in column else "set-cover" + ) + rows.append( + ( + column, + "bool | None", + f"Whether this row is the published centroid for its {level}" + f"{cover_kind} cluster built from {metric} with " + f"{threshold} threshold; missing means the row is outside the " + "clustering universe", + ) + ) + directed_coverage_columns = [ + c + for c in plindex.columns + if c.endswith( + ( + "__directed_set_cover__coverage_count", + "__directed_set_cover__coverage_fraction", + ) + ) + ] + for column in directed_coverage_columns: + parts = column.split("__") + metric, threshold = parts[:2] + is_count = column.endswith("__coverage_count") + quantity = ( + "Number of directed-cover query nodes this ligand could initially cover" + if is_count + else "Fraction of its directed weak component this ligand could " + "initially cover" + ) + rows.append( + ( + column, + "int | None" if is_count else "float | None", + f"{quantity} at {metric} {threshold} threshold, including " + "itself; missing means the row is outside the clustering " + "universe", + ) + ) + column_order = {column: index for index, column in enumerate(plindex.columns)} + return sorted(rows, key=lambda row: column_order[row[0]]) -def get_all_column_descriptions( - *, - plindex: pd.DataFrame | None = None, -) -> pd.DataFrame: - if plindex is not None: - make_column_descriptions(plindex=plindex) - dfs = [] - for tsv in TSV_DIR.glob("*.tsv"): - dfs.append(pd.read_csv(tsv, sep="\t")) - return pd.concat(dfs).reset_index(drop=True) +@cache +def _model_description_lookup() -> dict[str, str]: + """Generate descriptions from the annotation models that emit the columns.""" + from plinder.data.annotations.aggregate_annotations import Entry, System + from plinder.data.annotations.get_ligand_validation import ( + EntryValidation, + ResidueListValidation, + ) + from plinder.data.annotations.ligand_utils import Ligand + from plinder.data.annotations.protein_utils import Chain + from plinder.data.annotations.utils import DocBaseModel + descriptions: dict[str, str] = {} + model_prefixes: list[tuple[type[DocBaseModel], str]] = [ + (Entry, "entry"), + (EntryValidation, "entry_validation"), + (System, "system"), + (Ligand, "ligand"), + (Chain, "chain"), + ] + model_prefixes.extend( + (Chain, prefix) + for prefix in [ + "system_protein_chains", + "system_ligand_chains", + "ligand_interacting_ligand_chains", + "ligand_neighboring_ligand_chains", + "ligand_protein_chains", + ] + ) + model_prefixes.extend( + (ResidueListValidation, f"{prefix}_validation") + for prefix in [ + "system_pocket", + "system_ligand", + "ligand_interacting_ligand_chains", + "ligand_neighboring_ligand_chains", + "ligand_protein_chains", + "system_ligand_chains", + "system_protein_chains", + ] + ) + for model, prefix in model_prefixes: + for name, _, description in model.document_properties(prefix): + descriptions[name] = description + return descriptions -def make_column_descriptions(*, plindex: pd.DataFrame) -> None: - output_dir = TSV_DIR - output_dir.mkdir(parents=True, exist_ok=True) - Entry.document_properties_to_tsv(prefix="entry", filename=output_dir / "entry.tsv") - EntryValidation.document_properties_to_tsv( - prefix="entry_validation", filename=output_dir / "entry_validation.tsv" + +def _base_description_lookup() -> dict[str, str]: + """Combine model-generated and explicitly derived column descriptions.""" + descriptions: dict[str, str] = {} + descriptions.update(_model_description_lookup()) + descriptions.update(DERIVED_COLUMN_DESCRIPTIONS) + return descriptions + + +def _validate_published_cover_columns(*, table_name: str, names: list[str]) -> None: + """Reject cluster columns that the current finalizers do not publish.""" + invalid: list[str] = [] + summary_columns = tuple(CHEMICAL_CLUSTER_SUMMARY_COLUMNS.values()) + if table_name == "annotation": + invalid.extend( + name + for name in names + if "__ligand__" in name or name.startswith(summary_columns) + ) + elif table_name == "ligand_clusters": + cover_names = [name for name in names if "__ligand__" in name] + allowed_fixed = { + "ligand_id", + *summary_columns, + *(f"{column}_num_pdb_ids" for column in summary_columns), + } + invalid.extend( + name + for name in names + if name not in allowed_fixed and name not in cover_names + ) + for name in cover_names: + metric = name.split("__", maxsplit=1)[0] + if name.endswith("__reciprocal_component"): + if _PUBLISHED_LIGAND_COMPONENT_COLUMN.fullmatch(name) is None: + invalid.append(name) + elif "__component" in name or "__community" in name: + invalid.append(name) + elif is_chemical_cluster_metric(metric): + # Chemical metrics publish only reciprocal ligand set covers. + if "__ligand__set_cover" not in name: + invalid.append(name) + elif "__set_cover" in name and "__directed_set_cover" not in name: + invalid.append(name) + elif table_name == "interface_annotations": + invalid.extend( + name + for name in names + if name.startswith(("interface_qcov__", "interface_side_qcov__")) + ) + elif table_name == "interface_clusters": + cover_names = [ + name + for name in names + if name.startswith(("interface_qcov__", "interface_side_qcov__")) + ] + invalid.extend( + name for name in names if name != "system_id" and name not in cover_names + ) + invalid.extend( + name + for name in cover_names + if _PUBLISHED_INTERFACE_COVER_COLUMN.fullmatch(name) is None + ) + if invalid: + raise ValueError( + f"release table {table_name!r} has cover columns that are not " + f"published by the current pipeline: {invalid}" + ) + + +def _validate_table_column_ownership(*, table_name: str, names: list[str]) -> None: + """Reject columns that belong to another release table.""" + from plinder.data.pipeline.collate import ( + SYSTEM_VALIDATION_PREFIXES, + _is_retired_annotation_column, + ) + + if table_name == "system_validation": + misplaced = sorted( + name + for name in names + if name != "system_id" and not name.startswith(SYSTEM_VALIDATION_PREFIXES) + ) + if misplaced: + raise ValueError( + "release table 'system_validation' has non-validation columns: " + f"{misplaced}" + ) + return + if table_name != "annotation": + return + repeated_entry_columns = sorted( + name for name in names if name.startswith("entry_") and name != "entry_pdb_id" ) - System.document_properties_to_tsv( - prefix="system", filename=output_dir / "system.tsv" + if repeated_entry_columns: + raise ValueError( + "release table 'annotation' repeats columns owned by " + f"'entry_metadata': {repeated_entry_columns}" + ) + misplaced = sorted(name for name in names if _is_retired_annotation_column(name)) + if misplaced: + raise ValueError( + "release table 'annotation' contains columns owned by sidecars or " + f"retired fields: {misplaced}" + ) + + +def get_table_column_descriptions( + *, table_name: str, schema: pa.Schema +) -> pd.DataFrame: + """Build ordered descriptions for exactly the columns in one release table. + + The Arrow schema supplies the published names, order, and data types. A + missing prose description is an error so documentation cannot silently lag + behind a release table. + """ + if table_name not in RELEASE_TABLES: + choices = ", ".join(sorted(RELEASE_TABLES)) + raise KeyError(f"unknown release table {table_name!r}; choose from: {choices}") + + fields = list(schema) + names = [field.name for field in fields] + _validate_table_column_ownership(table_name=table_name, names=names) + _validate_published_cover_columns(table_name=table_name, names=names) + descriptions = _base_description_lookup() + cluster_rows = get_cluster_column_descriptions(pd.DataFrame(columns=names)) + descriptions.update( + { + name: description + for name, _, description in cluster_rows + if description is not None + } ) - for validation_type in VALIDATION_TYPES: - ResidueListValidation.document_properties_to_tsv( - prefix=f"{validation_type}_validation", - filename=output_dir / f"{validation_type}_validation.tsv", - nested=validation_type.endswith("_chains"), - ) - with open(output_dir / f"{validation_type}_validation.tsv", "a") as f: - typ = "list[float]" if validation_type.endswith("_chains") else "float" - for key in VALIDATION_OUTLIER_KEYS: - name = f"{validation_type}_validation_percent_outliers_{key}" - f.write(f"{name}\t{typ}\tPercent outliers for {key}\n") - for chain_type in CHAIN_TYPES: - Chain.document_properties_to_tsv( - prefix=chain_type, - filename=output_dir / f"{chain_type}.tsv", - nested=True, - ) - with open(output_dir / "system_pocket.tsv", "w") as f: - f.write("Name\tType\tDescription\n") - for key in MAPPING_NAMES: - name = f"system_pocket_{key}" - f.write(f"{name}\tstr\t{key} domain for the pocket\n") - Ligand.document_properties_to_tsv( - prefix="ligand", filename=output_dir / "ligands.tsv" + missing = [name for name in names if name not in descriptions] + if missing: + raise ValueError( + f"release table {table_name!r} has undocumented columns: {missing}" + ) + return pd.DataFrame( + { + "Name": names, + "Type": [str(field.type) for field in fields], + "Description": [descriptions[name] for name in names], + } ) - with open(output_dir / "similarity_clusters.tsv", "w") as f: - f.write("Name\tType\tDescription\n") - rows = get_cluster_column_descriptions(plindex) - for row in rows: - f.write(f"{row[0]}\t{row[1]}\t{row[2]}\n") + + +def get_column_descriptions( + table_name: str, + *, + description_dir: Path = TABLE_TSV_DIR, +) -> pd.DataFrame: + """Read the checked-in descriptions for one release parquet table.""" + if table_name not in RELEASE_TABLES: + choices = ", ".join(sorted(RELEASE_TABLES)) + raise KeyError(f"unknown release table {table_name!r}; choose from: {choices}") + path = description_dir / f"{table_name}.tsv" + if not path.is_file(): + raise FileNotFoundError(f"missing release column descriptions: {path}") + frame = pd.read_csv(path, sep="\t") + if frame["Name"].duplicated().any(): + duplicates = frame.loc[frame["Name"].duplicated(), "Name"].tolist() + raise ValueError(f"duplicate descriptions in {path}: {duplicates}") + return frame + + +def write_column_descriptions( + *, + data_dir: Path, + output_dir: Path = TABLE_TSV_DIR, +) -> None: + """Write one complete description TSV per published parquet table. + + TODO: the checked-in TSVs are hand-edited; nothing regenerates them or checks + their prose against the model descriptions. Discuss: build from the static + schemas already in code, add a parity test, run as a pre-commit hook. + """ + release = PlinderRelease(data_dir) + output_dir.mkdir(parents=True, exist_ok=True) + expected: set[Path] = set() + for table_name, table in RELEASE_TABLES.items(): + table_path = release.fetch(str(table["artifact"])) + descriptions = get_table_column_descriptions( + table_name=table_name, + schema=pq.read_schema(table_path), + ) + output_path = output_dir / f"{table_name}.tsv" + descriptions.to_csv(output_path, sep="\t", index=False) + expected.add(output_path) + for stale in output_dir.glob("*.tsv"): + if stale not in expected: + stale.unlink() diff --git a/src/plinder/data/final_structure_qc.py b/src/plinder/data/final_structure_qc.py deleted file mode 100644 index 14d5eb46c..000000000 --- a/src/plinder/data/final_structure_qc.py +++ /dev/null @@ -1,515 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import json -from pathlib import Path -from typing import TYPE_CHECKING, Any, Generator - -import numpy as np -import pandas as pd -from biotite.structure.io import load_structure -from openbabel import openbabel as ob -from rdkit import Chem -from rdkit.Chem.MolStandardize import rdMolStandardize - -from plinder.core.structure import diffdock_utils -from plinder.core.structure.contacts import get_atom_neighbors -from plinder.core.structure.smallmols_utils import fix_valency_issues -from plinder.core.utils.log import setup_logger - -if TYPE_CHECKING: - from plinder.data.utils.annotations.aggregate_annotations import Entry - -LOG = setup_logger(__name__) - - -def ligand_is_rdkit_loadable(sdf_path: Path) -> bool: - """Check if structure is loadable by rdkit - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - bool - True if loadable, False otherwise. - """ - try: - mol = next(Chem.SDMolSupplier(str(sdf_path))) - if mol is not None: - return True - else: - return False - except RuntimeError: - return False - - -def ligand_is_rdkit_loadable_with_fix(sdf_path: Path) -> bool: - """Check if structure is loadable by rdkit after fixing - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - bool - True if loadable, False otherwise. - """ - mol = next(Chem.SDMolSupplier(str(sdf_path), sanitize=False)) - try: - mol = fix_valency_issues(mol) - if mol is not None: - return True - else: - return False - - except RuntimeError: - return False - - -def ligand_is_obabel_loadable(sdf_path: Path) -> bool: - """Check if structure is loadable by openbabel - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - bool - True if loadable, False otherwise. - """ - - obconversion = ob.OBConversion() - obconversion.SetInFormat("sdf") - obmol = ob.OBMol() - return bool(obconversion.ReadFile(obmol, str(sdf_path))) - - -def ligand_is_obabel_loadable_with_rdkit_fix(sdf_path: Path) -> bool: - """Check if structure is loadable by openbabel after fixing - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - bool - True if loadable, False otherwise. - """ - obconversion = ob.OBConversion() - obconversion.SetInFormat("sdf") - obmol = ob.OBMol() - if obconversion.ReadFile(obmol, str(sdf_path)): - return True - else: - mol = next(Chem.SDMolSupplier(str(sdf_path), sanitize=False)) - try: - mol = fix_valency_issues(mol) - if mol is not None: - fixed_sdf_str = Chem.MolToMolBlock(mol) - return bool(obconversion.ReadString(obmol, fixed_sdf_str)) - else: - return False - except Exception: - return False - - -def ligand_matches_smiles_atom_num(smiles: str, sdf_path: Path) -> bool: - """Check if atom number in ligand sdf matches the one from annotation smiles - - Parameters - ---------- - smiles : str - smiles from annotation foile - sdf_path : Path - Path to ligand sdf - - Returns - ------- - bool - True if matching, False otherwise. - """ - mol = next(Chem.SDMolSupplier(str(sdf_path), sanitize=False)) - try: - mol = fix_valency_issues(mol) - except Exception: - return False - if mol is None: - return False - try: - target_mol = Chem.MolFromSmiles(smiles, sanitize=False) - target_mol = fix_valency_issues(target_mol) - except Exception: - return False - if target_mol is None: - return False - else: - # atms = [i.GetSymbol() for i in mol.GetAtoms() if i.GetSymbol() != "H"] - # target_atms = [j.GetSymbol() for j in target_mol.GetAtoms()] - return bool( - len(Chem.RemoveHs(mol).GetAtoms()) - == len(Chem.RemoveHs(target_mol).GetAtoms()) - ) - - -def get_molvs_ligand_validation(sdf_path: Path) -> list[str]: - """Check for errors that could be detected by MolVS - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - list[str] - [] if not validation error. - """ - validations = [ - rdMolStandardize.NoAtomValidation(), - rdMolStandardize.FragmentValidation(), - rdMolStandardize.NeutralValidation(), - ] - mol = fix_valency_issues(next(Chem.SDMolSupplier(str(sdf_path), sanitize=False))) - vm = rdMolStandardize.MolVSValidation(validations) - return list(vm.validate(mol)) - - -def get_rdkit_ligand_validation(sdf_path: Path) -> list[str]: - """Check for errors that could be detected by RDKit - - Parameters - ---------- - sdf_path : Path - Path to ligand sdf - - Returns - ------- - list[str] - [] if not validation error. - """ - mol = fix_valency_issues(next(Chem.SDMolSupplier(str(sdf_path), sanitize=False))) - vm = rdMolStandardize.RDKitValidation() - return list(vm.validate(mol)) - - -def ligand_positions_correct( - center_of_mass: np.ndarray[Any, Any], sdf_path: Path -) -> bool: - """Check if ligand position is maintained - - Parameters - ---------- - center_of_mass : np.ndarray[Any, Any] - Center of mass from annotation - sdf_path : Path - Path to sdf ligand - - Returns - ------- - bool - True if position is maintained, otherwise False - """ - mol = next(Chem.SDMolSupplier(str(sdf_path), sanitize=False)) - mol = fix_valency_issues(mol) - conf = mol.GetConformer() - return bool( - np.allclose( - np.mean(conf.GetPositions(), axis=0), center_of_mass, atol=0.1, rtol=0.1 - ) - ) - - -def file_loadbable_via_biotite(structure_path: Path) -> bool: - """Ligand is loadable by biotite - - Parameters - ---------- - structure_path : Path - Path to stucture (could be protein/ligand/complex) - - Returns - ------- - bool - True if loadable, otherwise False - """ - - try: - if structure_path.suffix == ".sdf": - arr = load_structure(structure_path) - else: - arr = load_structure(structure_path, use_author_fields=False) - return bool(arr.coord.shape[0] > 0) - except Exception: - return False - - -def ligand_protein_neighbor_still_preserved( - neighbor_chains: set[str], protein_file: Path, ligand_file: Path, radius: int = 6 -) -> bool: - """ - Check if all ligand protein neighbors are saved - in protein structure - - Parameters - ---------- - neighbor_chains : set[str] - Set of protein chain ids neighboring to ligand - protein_file : Path - Path to protein structure - ligand_file : Path - Path to ligand sdf - radius : int - Radius around ligand to extract neighbors - - Returns - ------- - bool - True if all neighbors are present, otherwise False - """ - - protein_arr = load_structure(protein_file, use_author_fields=False) - ligand_arr = load_structure(ligand_file) - neighbor_arr = get_atom_neighbors(protein_arr, ligand_arr, radius=radius) - return {neighbor.chain_id for neighbor in neighbor_arr} == neighbor_chains - - -def ligand_protein_neighbor_still_preserved_complex( - neighbor_chains: set[str], - complex_file: Path, - protein_chains: set[str], - ligand_chains: set[str], - radius: int = 10, -) -> bool: - """ - Check if all ligand protein neighbors are saved - in complex structure - - Parameters - ---------- - neighbor_chains : set[str] - Set of protein chain ids neighboring to ligand - complex_file : Path - Path to complex structure - radius : int - Radius around ligand to extract neighbors - - Returns - ------- - bool - True if all neighbors are present, otherwise False - """ - complex_arr = load_structure(complex_file, use_author_fields=False) - # protein_arr = complex_arr[~complex_arr.hetero] - # ligand_arr = complex_arr[complex_arr.hetero] - protein_arr = complex_arr[np.isin(complex_arr.chain_id, list(protein_chains))] - ligand_arr = complex_arr[np.isin(complex_arr.chain_id, list(ligand_chains))] - neighbor_arr = get_atom_neighbors(protein_arr, ligand_arr, radius=radius) - return {str(neighbor.chain_id) for neighbor in neighbor_arr} == neighbor_chains - - -def all_ligand_chains_present(ligand_chains: set[str], complex_file: Path) -> bool: - """ - Check if all ligand chains are correctly saved - - Parameters - ---------- - ligand_chains : set[str] - Set of ligand chain ids from annotation - complex_file : Path - Path to complex structure - - Returns - ------- - bool - True if all ligand chains are present, otherwise False - """ - complex_arr = load_structure(complex_file, use_author_fields=False) - # ligand_arr = complex_arr[complex_arr.hetero] - # chains = {ch for ch in ligand_arr.chain_id} - chains = {ch for ch in complex_arr.chain_id} - return bool(ligand_chains.issubset(chains)) - - -def all_protein_chains_present(protein_chains: set[str], complex_file: Path) -> bool: - """ - Check if all protein chains are correctly saved - - Parameters - ---------- - protein_chains : set[str] - Set of protein chain ids from annotation - complex_file : Path - Path to complex structure - - Returns - ------- - bool - True if all protein chains are present, otherwise False - """ - complex_arr = load_structure(complex_file, use_author_fields=False) - # protein_arr = complex_arr[~complex_arr.hetero] - # chains = {ch for ch in protein_arr.chain_id} - chains = {ch for ch in complex_arr.chain_id} - return bool(protein_chains.issubset(chains)) - - -def ligand_is_diffdock_loadable(ligand_file: Path) -> bool: - try: - lig = diffdock_utils.read_molecule(str(ligand_file)) - diffdock_utils.get_lig_graph_with_matching(lig) - return True - except Exception: - return False - - -def run_structure_checks(system_dict: dict[str, Any]) -> list[dict[str, Any]]: - """Aggregate all the checks for a single system - - Parameters - ---------- - system_dict : dict[str, Any] - System dictionary - - Returns - ------- - list[dict[str, Any]] - """ - system_checks = [] - complex_path: Any = system_dict["complex_path"] - for ligand_chain, ligand in system_dict["ligands"].items(): - ligand_path: Path = ligand["ligand_path"] - protein_chains: Any = system_dict["protein_chains"] - ligand_chains: Any = system_dict["ligand_chains"] - system_checks.append( - { - "system_id": complex_path.parent.name, - "ligand_instance": ligand["ligand_instance"], - "ligand_asym_id": ligand["ligand_asym_id"], - "ligand_is_rdkit_loadable": ligand_is_rdkit_loadable(ligand_path), - "ligand_is_rdkit_loadable_with_fix": ligand_is_rdkit_loadable_with_fix( - ligand_path - ), - "ligand_is_obabel_loadable": ligand_is_obabel_loadable(ligand_path), - "ligand_is_obabel_loadable_with_rdkit_fix": ligand_is_obabel_loadable_with_rdkit_fix( - ligand_path - ), - # "ligand_is_diffdock_loadable": ligand_is_diffdock_loadable(ligand_path), - "ligand_matches_smiles_atom_num": ligand_matches_smiles_atom_num( - ligand["ligand_resolved_smiles"], ligand_path - ), - "ligand_positions_correct": ligand_positions_correct( - ligand["center_of_mass"], ligand_path - ), - "ligand_loadbable_via_biotite": file_loadbable_via_biotite(ligand_path), - "ligand_molvs_validation": get_molvs_ligand_validation(ligand_path), - "ligand_rdkit_validation": get_rdkit_ligand_validation(ligand_path), - "complex_loadbable_via_biotite": file_loadbable_via_biotite( - complex_path - ), - "ligand_protein_neighbor_still_preserved_complex": ligand_protein_neighbor_still_preserved_complex( - protein_chains, complex_path, protein_chains, ligand_chains - ), - "all_ligand_chains_present": all_ligand_chains_present( - ligand_chains, complex_path - ), - "all_protein_chains_present": all_protein_chains_present( - protein_chains, complex_path - ), - } - ) - return system_checks - - -def prepare_system_dict( - system_structure_path: Path, - entry: "Entry", -) -> Generator[dict[str, Any], None, None]: - for sys_id, annotation in entry.systems.items(): - system_folder = sys_id - ligands = {} - if (system_structure_path / system_folder).exists(): - for lig in annotation.ligands: - ligand_chain = f"{lig.instance}.{lig.asym_id}" - ligands[ligand_chain] = { - "ligand_path": system_structure_path - / system_folder - / "ligand_files" - / f"{ligand_chain}.sdf", - "ligand_instance": lig.instance, - "ligand_asym_id": lig.asym_id, - "ligand_smiles": lig.smiles, - "ligand_resolved_smiles": lig.resolved_smiles, - "center_of_mass": lig.centroid, - } - complex_file = system_structure_path / system_folder / "system.cif" - receptor_path = system_structure_path / system_folder / "receptor.cif" - system_dict = { - "complex_path": complex_file, - "receptor_path": receptor_path, - "ligands": ligands, - "protein_chains": set(annotation.protein_chains_asym_id), - "ligand_chains": set(annotation.ligand_chains), - } - else: - continue - yield system_dict - - -def prepare_system_dicts( - system_structure_path: Path, all_entries_json: Path -) -> Generator[dict[str, Any], None, None]: - """ - Prepare dictionary input - - Parameters - ---------- - system_structure_path : Path - Folder for all system structure - all_entries_json : Path - All entries jsons - - Returns - ------- - list[dict[str, Any]] - """ - from plinder.data.utils.annotations.aggregate_annotations import Entry - - with open(all_entries_json, "rb") as f: - data = json.load(f) - for entry in data: - yield from prepare_system_dict( - system_structure_path, Entry.model_validate(entry) - ) - - -def run_all_checks(system_structure_path: Path, all_entries_json: Path) -> pd.DataFrame: - """ - Run all checks - - Parameters - ---------- - system_structure_path : Path - Folder for all system structure - all_entries_json : Path - All entries jsons - - Returns - ------- - list[dict[str, Any]] - """ - system_list = prepare_system_dicts(system_structure_path, all_entries_json) - # TODO: Parallelize this, currently having issues with multiprocessing - results = [] - for sys_dict in system_list: - results.append(run_structure_checks(sys_dict)) - return pd.DataFrame([j for i in results for j in i]) diff --git a/src/plinder/data/get_system_annotations.py b/src/plinder/data/get_system_annotations.py index 6e020025a..7b4eac3d4 100644 --- a/src/plinder/data/get_system_annotations.py +++ b/src/plinder/data/get_system_annotations.py @@ -2,16 +2,20 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations -import json import logging from pathlib import Path from typing import Any, Dict, Optional import pandas as pd -from tqdm import tqdm +import pyarrow as pa +import pyarrow.parquet as pq from plinder.core.utils.log import setup_logger -from plinder.data.utils.annotations.aggregate_annotations import Entry +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + protein_interfaces_to_table, +) LOG = setup_logger(__name__, log_level=logging.DEBUG) @@ -22,175 +26,271 @@ def __init__( mmcif_file: Path, validation_xml: Path, save_folder: Optional[Path] = None, + data_dir: Optional[Path] = None, neighboring_residue_threshold: float = 6.0, - neighboring_ligand_threshold: float = 4.0, # TODO: review @VO - min_polymer_size: int = 10, # TODO: review @VO, + neighboring_ligand_threshold: float = 4.0, + min_polymer_size: int = 12, + min_shared_pocket_members: int = 3, symmetry_mate_contact_threshold: float = 5.0, entry_cfg: Optional[Dict[Any, Any]] = None, + interface_cfg: Optional[Dict[Any, Any]] = None, ) -> None: self.mmcif_file = mmcif_file self.validation_xml = Path(validation_xml) - self.save_folder = save_folder + self.save_folder = Path(save_folder) if save_folder is not None else None + self.data_dir = Path(data_dir) if data_dir is not None else None self.neighboring_residue_threshold = neighboring_residue_threshold self.neighboring_ligand_threshold = neighboring_ligand_threshold self.min_polymer_size = min_polymer_size + self.min_shared_pocket_members = min_shared_pocket_members self.symmetry_mate_contact_threshold = symmetry_mate_contact_threshold self.entry_cfg = entry_cfg + self.interface_cfg = interface_cfg - def annotate(self) -> Optional[pd.DataFrame]: - entry_cfg = dict( + def _entry_options( + self, *, include_ligands: bool, include_interfaces: bool + ) -> dict[str, Any]: + """Resolve shared entry and protein-interface options.""" + entry_cfg: dict[str, Any] = dict( neighboring_residue_threshold=self.neighboring_residue_threshold, neighboring_ligand_threshold=self.neighboring_ligand_threshold, min_polymer_size=self.min_polymer_size, - save_folder=self.save_folder, + min_shared_pocket_members=self.min_shared_pocket_members, + save_folder=self.save_folder if include_ligands else None, + data_dir=self.data_dir if include_ligands else None, symmetry_mate_contact_threshold=self.symmetry_mate_contact_threshold, + include_ligands=include_ligands, + include_interfaces=include_interfaces, ) if self.entry_cfg is not None: entry_cfg.update(self.entry_cfg) - self.entry = Entry.from_cif_file( - self.mmcif_file, - **entry_cfg, # type: ignore - ) - LOG.info(f"created entry for {self.mmcif_file}") - self.entry.set_validation(self.validation_xml, self.mmcif_file) - if len(self.entry.systems): - self.annotated_df = self.entry.to_df() - if self.annotated_df.empty: - raise ValueError(f"No ligands detected in entry {self.mmcif_file}") - return self.annotated_df - else: - LOG.info(f"no entry systems for {self.mmcif_file}") - return None - + entry_cfg["include_ligands"] = include_ligands + entry_cfg["include_interfaces"] = include_interfaces + entry_cfg["save_folder"] = self.save_folder if include_ligands else None + entry_cfg["data_dir"] = self.data_dir if include_ligands else None + interface_cfg = dict(self.interface_cfg or {}) + if interface_cfg: + entry_cfg.update( + { + "interface_contact_radius": interface_cfg.get( + "contact_radius", 10.0 + ), + "interface_min_chain_length": interface_cfg.get( + "min_chain_length", 12 + ), + "interface_min_residues": interface_cfg.get( + "min_interface_residues", DEFAULT_MIN_INTERFACE_RESIDUES + ), + "interface_annotate_prodigy": interface_cfg.get( + "annotate_prodigy", True + ), + } + ) + return entry_cfg -def hpc_save_batch( - ids_file: Path, - pdb_dir: Path, - validation_dir: Path, - output_file: Path, - save_folder: Path, -) -> None: - json_list = [] - df_list = [] - errors = [] - with open(ids_file) as f: - for pdb_id in tqdm(f): - pdb_id = pdb_id.strip() - try: - cif_file = ( - pdb_dir - / pdb_id[1:3] - / f"pdb_0000{pdb_id}" - / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" - ) - validation_file = ( - validation_dir - / pdb_id[1:3] - / pdb_id - / f"{pdb_id}_validation.xml.gz" - ) - plinder_anno = GetPlinderAnnotation( - cif_file, - validation_file, - save_folder=save_folder, - ) - plinder_anno.annotate() - json_list.append(plinder_anno.entry) - if len(plinder_anno.entry.systems): - df_list.append(plinder_anno.annotated_df) - except Exception as e: - errors.append(f"{pdb_id}: {e}\n") - if len(df_list): - pd.concat(df_list).to_csv( - output_file.with_suffix(".tsv"), index=False, sep="\t" + def _interface_table(self, entry_cfg: dict[str, Any]) -> pa.Table: + return protein_interfaces_to_table( + self.entry.interfaces, + min_interface_residues=int( + entry_cfg.get("interface_min_residues", DEFAULT_MIN_INTERFACE_RESIDUES) + ), ) - with open(output_file.with_suffix(".json"), "w") as f: - f.write(json.dumps([entry.dict() for entry in json_list], indent=4)) - if len(errors): - with open(output_file.with_suffix(".errors"), "w") as f: - for line in errors: - f.write(line) + def _write_shared_sidecars( + self, + entry_folder: Path, + interface_table: pa.Table, + *, + replace_interfaces: bool = True, + preserve_existing_shared: bool = False, + ) -> None: + """Write a new entry's sidecars or extend the preserved shared tables.""" + from plinder.data.annotations.cif_utils import ( + get_mmcif_revision, + read_mmcif_container, + ) -def cloud_save_annotation() -> None: - from omegaconf import OmegaConf - - from plinder.data.pipeline.config import AnnotationConfig, EntryConfig + entry_folder.mkdir(parents=True, exist_ok=True) - cfg = OmegaConf.to_container( - OmegaConf.merge( - { - "mmcif_file": None, - "validation_xml": None, - "raise_exceptions": False, - }, - { - "annotation": AnnotationConfig(), - "entry": EntryConfig(), - }, - OmegaConf.from_cli(), - ) - ) - assert cfg["mmcif_file"] is not None, "please pass mmcif_file=path/to/cif" - assert cfg["validation_xml"] is not None, "please pass validation_xml=path/to/xml" - cif = Path(cfg.pop("mmcif_file")) - val = Path(cfg.pop("validation_xml")) - entry_cfg = cfg.pop("entry") - annotation_cfg = cfg.pop("annotation") - save_folder = entry_cfg.get("save_folder") - if save_folder is not None: - save_folder = Path(save_folder) - save_folder.mkdir(exist_ok=True, parents=True) - entry_cfg["save_folder"] = save_folder - LOG.info(f"annotating {cif}") - gpa = GetPlinderAnnotation( - cif, - val, - entry_cfg=entry_cfg, - **annotation_cfg, - ) - try: - df = gpa.annotate() - if save_folder is not None: - pdb_id = val.stem.replace("_validation.xml", "") - with open(f"{save_folder}/{pdb_id}.json", "w") as f: - f.write(gpa.entry.model_dump_json(indent=4)) - except Exception as e: - if cfg["raise_exceptions"]: - raise e - LOG.error(f"exception on annotating {cif}: {repr(e)}") - if save_folder is not None: - failure_log = Path(f"{save_folder}/failures.csv") - pdb_id = val.stem.replace("_validation.xml", "") - header = False - if failure_log.is_file(): - df = pd.read_csv(failure_log, usecols=[0, 1]) - if pdb_id in df["pdb_id"]: + def write_dataframe( + path: Path, + frame: pd.DataFrame, + *, + merge_keys: tuple[str, ...] | None = None, + carry_columns: tuple[str, ...] = (), + replace_columns: tuple[str, ...] = (), + ) -> None: + if ( + not preserve_existing_shared + and carry_columns + and merge_keys is not None + and path.is_file() + ): + existing = pd.read_parquet(path) + carried = [ + column + for column in carry_columns + if column in existing.columns and column not in frame.columns + ] + if carried: + frame = frame.merge( + existing.loc[:, [*merge_keys, *carried]], + on=list(merge_keys), + how="left", + validate="one_to_one", + ) + if preserve_existing_shared and path.is_file(): + if merge_keys is None: return - else: - header = True - with open(f"{save_folder}/failures.csv", "a") as f: - if header: - f.write("pdb_id,error\n") - f.write(f"{pdb_id},{repr(e).replace(',', '_')}\n") + existing = pd.read_parquet(path) + if not set(merge_keys).issubset(existing.columns): + missing = sorted(set(merge_keys).difference(existing.columns)) + raise ValueError(f"{path} is missing merge keys: {missing}") + if not set(merge_keys).issubset(frame.columns): + missing = sorted(set(merge_keys).difference(frame.columns)) + raise ValueError( + f"incoming {path} is missing merge keys: {missing}" + ) + existing_columns = set(existing.columns) + new_columns = [ + column for column in frame.columns if column not in existing.columns + ] + if new_columns: + additions = frame.loc[:, [*merge_keys, *new_columns]] + existing = existing.merge( + additions, + on=list(merge_keys), + how="left", + validate="one_to_one", + ) + refreshed = [ + column + for column in replace_columns + if column in existing_columns and column in frame.columns + ] + if refreshed: + existing = existing.drop(columns=refreshed).merge( + frame.loc[:, [*merge_keys, *refreshed]], + on=list(merge_keys), + how="left", + validate="one_to_one", + ) + # Preserve ligand-derived values for existing rows while + # adding newly available columns and protein chains discovered + # by interface-only ingest. + incoming = frame.reindex(columns=existing.columns) + existing_keys = pd.MultiIndex.from_frame( + existing.loc[:, list(merge_keys)] + ) + incoming_keys = pd.MultiIndex.from_frame( + incoming.loc[:, list(merge_keys)] + ) + missing_rows = incoming.loc[~incoming_keys.isin(existing_keys)] + if missing_rows.empty and not new_columns and not refreshed: + return + frame = pd.concat([existing, missing_rows], ignore_index=True) + temporary = path.with_suffix(".parquet.tmp") + frame.to_parquet(temporary, index=False) + temporary.replace(path) + write_dataframe( + entry_folder / "entry_chains.parquet", + self.entry.chains_to_df(), + merge_keys=("entry_pdb_id", "chain_asym_id"), + ) + write_dataframe( + entry_folder / "entry_metadata.parquet", + self.entry.metadata_to_df(), + merge_keys=("entry_pdb_id",), + ) + interface_path = entry_folder / "interfaces.parquet" + if replace_interfaces or not interface_path.is_file(): + temporary = interface_path.with_suffix(".parquet.tmp") + pq.write_table(interface_table, temporary) + temporary.replace(interface_path) + write_dataframe( + entry_folder / "entry_biounit_chains.parquet", + self.entry.biounit_chains_to_df(), + merge_keys=("entry_pdb_id", "biounit_id", "chain_instance"), + carry_columns=( + ("chain_num_contacting_proteins",) if not replace_interfaces else () + ), + replace_columns=( + ("chain_num_contacting_proteins",) if preserve_existing_shared else () + ), + ) + source_path = entry_folder / "entry_source.parquet" + if not preserve_existing_shared or not source_path.is_file(): + major_revision, minor_revision = get_mmcif_revision( + read_mmcif_container(self.mmcif_file) + ) + write_dataframe( + source_path, + pd.DataFrame( + { + "entry_pdb_id": [self.entry.pdb_id], + "source_mmcif_major_revision": [major_revision], + "source_mmcif_minor_revision": [minor_revision], + } + ), + ) -if __name__ == "__main__": - import logging - from sys import argv + def annotate(self, *, include_interfaces: bool = True) -> Optional[pd.DataFrame]: + """Annotate ligand systems, optionally including protein interfaces.""" + entry_cfg = self._entry_options( + include_ligands=True, + include_interfaces=include_interfaces, + ) + self.entry = Entry.from_cif_file( + self.mmcif_file, + **entry_cfg, + ) + LOG.info(f"created entry for {self.mmcif_file}") + self.entry.set_validation(self.validation_xml, self.mmcif_file) + interface_table = self._interface_table(entry_cfg) + self.interface_df = interface_table.to_pandas() + self.entry_metadata_df = self.entry.metadata_to_df() + resolved_save_folder = entry_cfg.get("save_folder") + if resolved_save_folder is not None: + if not isinstance(resolved_save_folder, (str, Path)): + raise TypeError("entry save_folder must be a path") + entry_folder = Path(resolved_save_folder) / self.entry.pdb_id + self._write_shared_sidecars( + entry_folder, + interface_table, + replace_interfaces=include_interfaces, + ) + if not self.entry.systems and not self.entry.interfaces: + LOG.info(f"no ligand or interface systems for {self.mmcif_file}") + return None + self.annotated_df = self.entry.to_df() + return self.annotated_df - # TODO : this is a naive way to branch the entrypoint - # but will work because we in-line the entire - # config in the cloud_save_annotation case - # resulting in >> 6 CLI arguments - if len(argv) == 6: - logging.disable(logging.CRITICAL) - hpc_save_batch( - Path(argv[1]), - Path(argv[2]), - Path(argv[3]), - Path(argv[4]), - Path(argv[5]), + def annotate_interfaces(self) -> pa.Table: + """Annotate protein interfaces without deriving or replacing ligands.""" + entry_cfg = self._entry_options( + include_ligands=False, + include_interfaces=True, ) - else: - cloud_save_annotation() + self.entry = Entry.from_cif_file(self.mmcif_file, **entry_cfg) + LOG.info(f"created interface-only entry for {self.mmcif_file}") + interface_table = self._interface_table(entry_cfg) + self.interface_df = interface_table.to_pandas() + if self.save_folder is None: + return interface_table + + entry_folder = Path(self.save_folder) / self.entry.pdb_id + ligand_annotation = Path(self.save_folder) / f"{self.entry.pdb_id}.parquet" + if entry_folder.exists(): + self._write_shared_sidecars( + entry_folder, + interface_table, + preserve_existing_shared=True, + ) + elif ligand_annotation.is_file(): + raise FileNotFoundError( + f"ligand annotation exists without its entry sidecars: {ligand_annotation}" + ) + elif interface_table.num_rows: + self._write_shared_sidecars(entry_folder, interface_table) + return interface_table diff --git a/src/plinder/data/interface_apo.py b/src/plinder/data/interface_apo.py new file mode 100644 index 000000000..bf0452857 --- /dev/null +++ b/src/plinder/data/interface_apo.py @@ -0,0 +1,562 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Pair each protein-interface side with deposited non-interacting chains.""" + +from __future__ import annotations + +from dataclasses import dataclass +from pathlib import Path +from typing import Any, TypeAlias + +import numpy as np +import pandas as pd +import pyarrow as pa +import pyarrow.dataset as ds +import pyarrow.parquet as pq + +from plinder.core.utils.schemas import INTERFACE_APO_LINK_SCHEMA + +TableInput: TypeAlias = pd.DataFrame | str | Path + +INTERFACE_COLUMNS = ( + "entry_pdb_id", + "system_id", + "interface_chain_1", + "interface_chain_2", +) +ENTRY_CHAIN_COLUMNS = ( + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + "chain_is_ligand_like", +) +BIOUNIT_CHAIN_COLUMNS = ( + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + "chain_num_contacting_proteins", + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", +) +ENTRY_METADATA_COLUMNS = ("entry_pdb_id", "entry_resolution") +QUERY_COLUMNS = ( + "query_entry", + "reference_system_id", + "reference_side", + "reference_chain_instance", + "reference_chain_asym_id", +) +CANDIDATE_COLUMNS = ( + "target_system", + "source_entry_id", + "source_chain_asym_id", + "source_chain_auth_id", + "source_biounit_id", + "source_chain_instance", + "source_num_contacting_proteins", + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + "source_resolution", +) +ALIGNMENT_COLUMNS = ( + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "qcov", + "tcov", + "fident", +) + + +@dataclass(frozen=True) +class InterfaceApoSelectionConfig: + """Similarity thresholds and maximum links for each interface side.""" + + max_per_side: int = 5 + min_sequence_identity: float = 0.95 + min_query_coverage: float = 0.80 + min_target_coverage: float = 0.80 + + def __post_init__(self) -> None: + if self.max_per_side < 1: + raise ValueError("max_per_side must be positive") + thresholds = { + "min_sequence_identity": self.min_sequence_identity, + "min_query_coverage": self.min_query_coverage, + "min_target_coverage": self.min_target_coverage, + } + invalid = { + name: value for name, value in thresholds.items() if not 0 <= value <= 1 + } + if invalid: + raise ValueError(f"interface apo thresholds must be in [0, 1]: {invalid}") + + +def _dataset(path: str | Path) -> Any: + source = Path(path) + if source.is_dir(): + return ds.dataset( + source, + format="parquet", + partitioning="hive", + exclude_invalid_files=True, + ) + return ds.dataset(source, format="parquet", exclude_invalid_files=True) + + +def _read_columns( + table: TableInput, columns: tuple[str, ...], name: str +) -> pd.DataFrame: + if isinstance(table, pd.DataFrame): + available = set(table.columns) + frame = table + else: + available = set(_dataset(table).schema.names) + missing = sorted(set(columns).difference(available)) + if missing: + raise ValueError(f"{name} is missing columns {missing}") + if not isinstance(table, pd.DataFrame): + frame = pd.read_parquet(table, columns=list(columns)) + return frame.loc[:, columns].copy() + + +def _required_strings(frame: pd.DataFrame, columns: tuple[str, ...], name: str) -> None: + for column in columns: + frame[column] = frame[column].astype("string") + if (frame[column].isna() | frame[column].str.strip().eq("")).any(): + raise ValueError(f"{name} has empty {column} values") + + +def build_interface_apo_query_manifest(interfaces: TableInput) -> pd.DataFrame: + """Return one query row for each side of every protein interface.""" + frame = _read_columns(interfaces, INTERFACE_COLUMNS, "interface table") + _required_strings(frame, INTERFACE_COLUMNS, "interface table") + duplicate = frame["system_id"].duplicated(keep=False) + if duplicate.any(): + examples = sorted(frame.loc[duplicate, "system_id"].unique())[:10] + raise ValueError(f"interface table has duplicate systems: {examples}") + + sides = [] + for side in (1, 2): + side_frame = frame[ + ["entry_pdb_id", "system_id", f"interface_chain_{side}"] + ].rename( + columns={ + "entry_pdb_id": "query_entry", + "system_id": "reference_system_id", + f"interface_chain_{side}": "reference_chain_instance", + } + ) + side_frame["reference_side"] = side + sides.append(side_frame) + queries = pd.concat(sides, ignore_index=True) + queries["reference_chain_asym_id"] = ( + queries["reference_chain_instance"].str.split(".", n=1).str[-1] + ) + return queries.loc[:, QUERY_COLUMNS].sort_values( + ["query_entry", "reference_system_id", "reference_side"], + ignore_index=True, + ) + + +def _contact_counts( + frame: pd.DataFrame, columns: list[str], *, allow_missing: bool = False +) -> None: + for column in columns: + frame[column] = pd.to_numeric(frame[column], errors="coerce") + valid = ( + np.isfinite(frame[column]) + & frame[column].ge(0) + & frame[column].mod(1).eq(0) + ) + if allow_missing: + valid |= frame[column].isna() + if not valid.fillna(False).all(): + raise ValueError(f"biological-assembly membership has invalid {column}") + frame[column] = frame[column].astype("Int64" if allow_missing else "int64") + + +def build_interface_apo_candidate_manifest( + entry_chains: TableInput, + *, + biounit_chains: TableInput, + entry_metadata: TableInput, +) -> pd.DataFrame: + """Choose a protein-contact-free assembly instance for each candidate chain.""" + chains = _read_columns(entry_chains, ENTRY_CHAIN_COLUMNS, "entry chain table") + membership = _read_columns( + biounit_chains, + BIOUNIT_CHAIN_COLUMNS, + "biological-assembly membership table", + ) + metadata = _read_columns( + entry_metadata, + ENTRY_METADATA_COLUMNS, + "entry metadata table", + ) + _required_strings( + chains, + ("entry_pdb_id", "chain_asym_id", "chain_auth_id", "chain_receptor_type"), + "entry chain table", + ) + if chains.duplicated(["entry_pdb_id", "chain_asym_id"]).any(): + raise ValueError("entry chain table has duplicate entry/asym chain keys") + chains = chains.loc[ + chains["chain_receptor_type"].str.lower().eq("protein") + & ~chains["chain_is_ligand_like"].fillna(False).astype(bool) + ].copy() + + _required_strings( + membership, + ( + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + ), + "biological-assembly membership table", + ) + if membership.duplicated(["entry_pdb_id", "biounit_id", "chain_instance"]).any(): + raise ValueError("biological-assembly membership has duplicate chain instances") + membership = membership.loc[ + membership["chain_role"].str.lower().eq("receptor") + ].copy() + candidates = chains.merge( + membership, + on=["entry_pdb_id", "chain_asym_id"], + how="inner", + validate="one_to_many", + ) + ligand_contact_columns = [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ] + _contact_counts(candidates, ["chain_num_contacting_proteins"]) + _contact_counts(candidates, ligand_contact_columns, allow_missing=True) + candidates = candidates.loc[candidates["chain_num_contacting_proteins"].eq(0)] + if candidates.empty: + return pd.DataFrame(columns=CANDIDATE_COLUMNS) + + _required_strings(metadata, ("entry_pdb_id",), "entry metadata table") + if metadata["entry_pdb_id"].duplicated().any(): + raise ValueError("entry metadata table has duplicate entries") + metadata["entry_resolution"] = pd.to_numeric( + metadata["entry_resolution"], errors="coerce" + ) + invalid_resolution = metadata["entry_resolution"].notna() & ~( + np.isfinite(metadata["entry_resolution"]) & metadata["entry_resolution"].gt(0) + ) + if invalid_resolution.any(): + raise ValueError("entry metadata has invalid resolutions") + candidates = candidates.merge( + metadata, + on="entry_pdb_id", + how="left", + validate="many_to_one", + ) + candidates["ligand_contacts_unknown"] = ( + candidates[ligand_contact_columns].isna().any(axis=1) + ) + candidates["ligand_contact_class"] = np.select( + [ + candidates["chain_num_contacting_other_ligands"].gt(0).fillna(False), + candidates["chain_num_contacting_artifacts"].gt(0).fillna(False), + candidates["chain_num_contacting_ions"].gt(0).fillna(False), + ], + [3, 2, 1], + default=0, + ) + candidates["num_contacting_ligands"] = candidates[ligand_contact_columns].sum( + axis=1, min_count=1 + ) + candidates = candidates.sort_values( + [ + "entry_pdb_id", + "chain_asym_id", + "ligand_contacts_unknown", + "ligand_contact_class", + "num_contacting_ligands", + "entry_resolution", + "biounit_id", + "chain_instance", + ], + ignore_index=True, + na_position="last", + ).drop_duplicates(["entry_pdb_id", "chain_asym_id"]) + candidates["target_system"] = ( + candidates["entry_pdb_id"] + "_" + candidates["chain_asym_id"] + ) + candidates = candidates.rename( + columns={ + "entry_pdb_id": "source_entry_id", + "chain_asym_id": "source_chain_asym_id", + "chain_auth_id": "source_chain_auth_id", + "biounit_id": "source_biounit_id", + "chain_instance": "source_chain_instance", + "chain_num_contacting_proteins": "source_num_contacting_proteins", + "chain_num_contacting_ions": "source_num_contacting_ions", + "chain_num_contacting_artifacts": "source_num_contacting_artifacts", + "chain_num_contacting_other_ligands": ( + "source_num_contacting_other_ligands" + ), + "entry_resolution": "source_resolution", + } + ) + return candidates.loc[:, CANDIDATE_COLUMNS].reset_index(drop=True) + + +def _parquet_files(path: str | Path) -> list[Path]: + source = Path(path) + if source.is_file(): + return [source] + return sorted(source.rglob("*.parquet")) if source.is_dir() else [] + + +def _sql_string(value: str) -> str: + return "'" + value.replace("'", "''") + "'" + + +def _sql_path(path: str | Path) -> str: + return _sql_string(Path(path).resolve().as_posix()) + + +def _sql_sources(paths: list[Path]) -> str: + values = ", ".join(_sql_path(path) for path in paths) + return f"[{values}]" + + +def _empty_output(path: Path) -> Path: + path.parent.mkdir(parents=True, exist_ok=True) + temporary = path.with_suffix(path.suffix + ".tmp") + pq.write_table( + pa.Table.from_pylist([], schema=INTERFACE_APO_LINK_SCHEMA), + temporary, + compression="zstd", + ) + temporary.replace(path) + return path + + +def write_interface_apo_structure_table( + mmseqs_alignments: str | Path, + *, + foldseek_alignments: str | Path, + queries: TableInput, + candidates: TableInput, + output_path: str | Path, + config: InterfaceApoSelectionConfig | None = None, + scratch_dir: str | Path | None = None, + threads: int = 1, + memory_limit: str = "7GB", +) -> Path: + """Write ranked protein-contact-free chain links for interface sides.""" + import duckdb + + if threads < 1: + raise ValueError("threads must be positive") + config = config or InterfaceApoSelectionConfig() + output = Path(output_path) + query_frame = _read_columns(queries, QUERY_COLUMNS, "interface apo queries") + candidate_frame = _read_columns( + candidates, CANDIDATE_COLUMNS, "interface apo candidates" + ) + if query_frame.empty or candidate_frame.empty: + return _empty_output(output) + mmseqs_files = _parquet_files(mmseqs_alignments) + if not mmseqs_files: + raise FileNotFoundError( + f"no MMseqs alignment shards found at {mmseqs_alignments}" + ) + for path in mmseqs_files: + missing = sorted(set(ALIGNMENT_COLUMNS).difference(pq.read_schema(path).names)) + if missing: + raise ValueError(f"MMseqs alignment {path} is missing columns {missing}") + foldseek_files = _parquet_files(foldseek_alignments) + for path in foldseek_files: + required = set(ALIGNMENT_COLUMNS) | {"lddt"} + missing = sorted(required.difference(pq.read_schema(path).names)) + if missing: + raise ValueError(f"Foldseek alignment {path} is missing columns {missing}") + + scratch = Path(scratch_dir or output.parent / ".interface-apo-scratch") + scratch.mkdir(parents=True, exist_ok=True) + output.parent.mkdir(parents=True, exist_ok=True) + temporary = output.with_suffix(output.suffix + ".tmp") + temporary.unlink(missing_ok=True) + foldseek_sql = ( + f""" + SELECT query_entry, target_entry, query_chain_mapped, + target_chain_mapped, MAX(lddt) AS foldseek_lddt + FROM read_parquet({_sql_sources(foldseek_files)}, union_by_name=true) + GROUP BY query_entry, target_entry, query_chain_mapped, target_chain_mapped + """ + if foldseek_files + else """ + SELECT NULL::VARCHAR AS query_entry, NULL::VARCHAR AS target_entry, + NULL::VARCHAR AS query_chain_mapped, + NULL::VARCHAR AS target_chain_mapped, + NULL::DOUBLE AS foldseek_lddt + WHERE FALSE + """ + ) + connection = duckdb.connect() + try: + connection.register("interface_apo_queries", query_frame) + connection.register("interface_apo_candidates", candidate_frame) + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory={_sql_path(scratch)}") + connection.sql(f"SET memory_limit={_sql_string(memory_limit)}") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + f""" + COPY ( + WITH foldseek AS ({foldseek_sql}), + qualifying_mmseqs AS ( + SELECT + *, + ROW_NUMBER() OVER ( + PARTITION BY query_entry, target_entry, + query_chain_mapped, target_chain_mapped + ORDER BY + fident DESC, + LEAST(qcov, tcov) DESC, + qcov DESC, + tcov DESC + ) AS alignment_rank + FROM read_parquet( + {_sql_sources(mmseqs_files)}, union_by_name=true + ) + WHERE fident >= {config.min_sequence_identity} + AND qcov >= {config.min_query_coverage} + AND tcov >= {config.min_target_coverage} + ), + mmseqs AS ( + SELECT + query_entry, target_entry, query_chain_mapped, + target_chain_mapped, + fident AS mmseqs_fident, + qcov AS mmseqs_query_coverage, + tcov AS mmseqs_target_coverage + FROM qualifying_mmseqs + WHERE alignment_rank = 1 + ), + eligible AS ( + SELECT + query.reference_system_id, + query.reference_side, + query.reference_chain_instance, + query.reference_chain_asym_id, + candidate.*, + mmseqs.mmseqs_fident, + mmseqs.mmseqs_query_coverage, + mmseqs.mmseqs_target_coverage, + foldseek.foldseek_lddt + FROM interface_apo_queries AS query + INNER JOIN mmseqs + ON query.query_entry = mmseqs.query_entry + AND query.reference_chain_asym_id + = mmseqs.query_chain_mapped + INNER JOIN interface_apo_candidates AS candidate + ON candidate.source_entry_id = mmseqs.target_entry + AND candidate.source_chain_asym_id + = mmseqs.target_chain_mapped + LEFT JOIN foldseek + ON foldseek.query_entry = mmseqs.query_entry + AND foldseek.target_entry = mmseqs.target_entry + AND foldseek.query_chain_mapped = mmseqs.query_chain_mapped + AND foldseek.target_chain_mapped = mmseqs.target_chain_mapped + WHERE query.query_entry != candidate.source_entry_id + AND candidate.source_num_contacting_proteins = 0 + ), + ranked AS ( + SELECT *, ROW_NUMBER() OVER ( + PARTITION BY reference_system_id, reference_side + ORDER BY + source_num_contacting_ions IS NULL + OR source_num_contacting_artifacts IS NULL + OR source_num_contacting_other_ligands IS NULL, + CASE + WHEN source_num_contacting_other_ligands > 0 THEN 3 + WHEN source_num_contacting_artifacts > 0 THEN 2 + WHEN source_num_contacting_ions > 0 THEN 1 + ELSE 0 + END, + COALESCE(source_num_contacting_ions, 0) + + COALESCE(source_num_contacting_artifacts, 0) + + COALESCE( + source_num_contacting_other_ligands, 0 + ), + source_resolution IS NULL, + source_resolution, + mmseqs_fident DESC, + LEAST( + mmseqs_query_coverage, + mmseqs_target_coverage + ) DESC, + foldseek_lddt DESC NULLS LAST, + source_entry_id, + source_chain_asym_id + ) AS link_rank + FROM eligible + ) + SELECT + CAST(reference_system_id AS VARCHAR) AS reference_system_id, + CAST(reference_side AS TINYINT) AS reference_side, + CAST(reference_chain_instance AS VARCHAR) + AS reference_chain_instance, + CAST(reference_chain_asym_id AS VARCHAR) + AS reference_chain_asym_id, + CAST(target_system AS VARCHAR) AS linked_structure_id, + CAST(source_entry_id AS VARCHAR) AS source_entry_id, + CAST(source_chain_asym_id AS VARCHAR) + AS source_chain_asym_id, + CAST(source_chain_auth_id AS VARCHAR) + AS source_chain_auth_id, + CAST(source_biounit_id AS VARCHAR) AS source_biounit_id, + CAST(source_chain_instance AS VARCHAR) + AS source_chain_instance, + CAST(source_num_contacting_proteins AS SMALLINT) + AS source_num_contacting_proteins, + CAST(source_num_contacting_ions AS SMALLINT) + AS source_num_contacting_ions, + CAST(source_num_contacting_artifacts AS SMALLINT) + AS source_num_contacting_artifacts, + CAST(source_num_contacting_other_ligands AS SMALLINT) + AS source_num_contacting_other_ligands, + CAST(source_resolution AS FLOAT) AS source_resolution, + CAST(link_rank AS SMALLINT) AS rank, + CAST(mmseqs_fident AS FLOAT) AS mmseqs_fident, + CAST(mmseqs_query_coverage AS FLOAT) + AS mmseqs_query_coverage, + CAST(mmseqs_target_coverage AS FLOAT) + AS mmseqs_target_coverage, + CAST(foldseek_lddt AS FLOAT) AS foldseek_lddt + FROM ranked + WHERE link_rank <= {config.max_per_side} + ORDER BY reference_system_id, reference_side, rank + ) TO {_sql_path(temporary)} ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 500000 + ) + """ + ) + temporary.replace(output) + finally: + connection.close() + temporary.unlink(missing_ok=True) + return output + + +__all__ = [ + "InterfaceApoSelectionConfig", + "build_interface_apo_candidate_manifest", + "build_interface_apo_query_manifest", + "write_interface_apo_structure_table", +] diff --git a/src/plinder/data/leakage.py b/src/plinder/data/leakage.py deleted file mode 100644 index 9dc6c1d30..000000000 --- a/src/plinder/data/leakage.py +++ /dev/null @@ -1,253 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from pathlib import Path - -import pandas as pd - -from plinder.core.utils import gcs -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -def get_workshop_splits() -> list[str]: - remote_dir = "gs://plinder-collab-bucket/2024-04" - return [ - f"{remote_dir}/v1/splits/v0/pdbbind/pdbbind.csv", - f"{remote_dir}/v1/splits/v0/pdbbind_lp/pdbbind_lp.csv", - f"{remote_dir}/v1/splits/v0/equibind/equibind.csv", - f"{remote_dir}/v1/splits/v0/dockgen/dockgen.csv", - f"{remote_dir}/v1/workshop_split/ecod_split.csv", - f"{remote_dir}/v1/workshop_split/plinder_v0_no_posbuster.csv", - f"{remote_dir}/v1/workshop_split/time_split.csv", - ] - - -def get_missing_pdb_ids(data_dir: Path) -> set[str]: - entries = pd.read_parquet(data_dir / "index" / "annotation_table.parquet") - seqsim_cluster = pd.read_parquet( - data_dir - / "clusters" - / "cluster=components" - / "directed=False" - / "metric=protein_seqsim_max" - / "threshold=50.parquet" - ) - - LOG.info(f"entries {entries.shape}") - LOG.info(f"seqsim cluster {seqsim_cluster.shape}") - s = seqsim_cluster.groupby("label").size() - missing = set( - seqsim_cluster[seqsim_cluster["label"].isin(s[s == 1].index.values)][ - "system_id" - ] - ) - LOG.info(f"singular system_ids {len(set(missing))}") - pdb_ids = entries[entries["system_id"].isin(missing)][["system_id", "entry_pdb_id"]] - LOG.info(f"missing entry_pdb_ids {pdb_ids['entry_pdb_id'].nunique()}") - pdb_ids.to_csv("missing_pdb_ids.csv", index=False) - LOG.info("missing the following pdb ids in the scores dataset:") - LOG.info(",".join(set(pdb_ids["entry_pdb_id"]))) - return set(pdb_ids["entry_pdb_id"]) - - -def get_index_and_split_sets( - data_dir: Path, - split_file: str, - compare_pair: str, -) -> tuple[pd.DataFrame, str, pd.DataFrame, set[str], set[str]]: - index = pd.read_parquet(data_dir / "index/annotation_table.parquet") - missing = get_missing_pdb_ids(data_dir) - if split_file.endswith(".csv"): - split = pd.read_csv(split_file) - else: - split = pd.read_parquet(split_file) - if compare_pair == "train_posebusters": - left = set(split[split["split"] == "train"]["system_id"]).difference(missing) - text = gcs.download_as_str( - gcs_path="gs://plinder-collab-bucket/2024-04/v1/posebuster_system_ids.csv" - ) - right = set(line.strip() for line in text.splitlines()).difference(missing) - else: - left_target, right_target = compare_pair.split("_") - left = set(split[split["split"] == left_target]["system_id"]).difference( - missing - ) - right = set(split[split["split"] == right_target]["system_id"]).difference( - missing - ) - replace_keys = { - "ecod_split": "plinder-ECOD", - "plinder_v0_no_posbuster": "plinder-v0", - "time_split": "plinder-Time", - } - split_name = Path(split_file).stem - split_name = replace_keys.get(split_name, split_name) - LOG.info( - f"split_file={split_file}, split_name={split_name}, compare_pair={compare_pair}" - ) - LOG.info(f"num_left={len(left)}, num_right={len(right)}") - return index, split_name, split, left, right - - -def compute_ligand_leakage( - *, - data_dir: Path, - split_file: str, - compare_pair: str, - metric: str, -) -> None: - df, split_name, split, left, right = get_index_and_split_sets( - data_dir, split_file, compare_pair - ) - - ligands_per_system = pd.read_parquet( - data_dir / "fingerprints/ligands_per_system.parquet" - ) - mapr = dict( - zip( - ligands_per_system["ligand_rdkit_canonical_smiles"], - ligands_per_system["number_id_by_inchikeys"], - ) - ) - df["number_id_by_inchikeys"] = df["ligand_rdkit_canonical_smiles"].map(mapr) - LOG.info(f"number_id_by_inchikeys={df['number_id_by_inchikeys'].nunique()}") - - left_ligand_ids = set(df[df["system_id"].isin(left)]["number_id_by_inchikeys"]) - right_ligand_ids = set(df[df["system_id"].isin(right)]["number_id_by_inchikeys"]) - LOG.info(f"left_ligand_ids={len(left_ligand_ids)}") - LOG.info(f"right_ligand_ids={len(right_ligand_ids)}") - - ligands = pd.read_parquet( - data_dir / "ligand_scores", - columns=["query_ligand_id", "target_ligand_id", metric], - filters=[ - [ - ("query_ligand_id", "in", left_ligand_ids), - ("target_ligand_id", "in", right_ligand_ids), - ], - [ - ("query_ligand_id", "in", right_ligand_ids), - ("target_ligand_id", "in", left_ligand_ids), - ], - ], - ) - - LOG.info(f"ligands={len(ligands.index)}") - LOG.info(f"unique_query_ligand_id={ligands['query_ligand_id'].nunique()}") - LOG.info(f"unique_target_ligand_id={ligands['target_ligand_id'].nunique()}") - - updated_query_ligand_ids = [] - for q, t in zip(ligands["query_ligand_id"], ligands["target_ligand_id"]): - if t in right_ligand_ids: - updated_query_ligand_ids.append(t) - else: - updated_query_ligand_ids.append(q) - ligands["updated_query_ligand_id"] = updated_query_ligand_ids - LOG.info( - f"unique_updated_query_ligand_id={ligands['updated_query_ligand_id'].nunique()}" - ) - - idx = ligands.groupby("updated_query_ligand_id")[metric].idxmax() - ligands = ligands.loc[idx] - ligand_to_system = {} - for ligand_id, group in ligands_per_system.groupby("number_id_by_inchikeys"): - ligand_to_system[ligand_id] = set(group["system_id"]) - ligands["query_system"] = ligands["query_ligand_id"].map(ligand_to_system) - leakage_dir = data_dir / "leakage" - leakage_dir.mkdir(exist_ok=True, parents=True) - exploded = ligands.explode("query_system") - LOG.info(f"exploded={len(exploded.index)}") - filename = leakage_dir / f"{split_name}__{metric}__{compare_pair}.parquet" - LOG.info(f"writing {filename}") - exploded[["query_system", metric]].rename( - columns={ - metric: "similarity", - } - ).to_parquet(filename, index=False) - - -def compute_protein_leakage( - *, - data_dir: Path, - split_file: str, - compare_pair: str, - metric: str, -) -> None: - df, split_name, split, left, right = get_index_and_split_sets( - data_dir, split_file, compare_pair - ) - # quality_config = TestCriteria() - # df["system_num_covalent_ligands"] = df.groupby("system_id")["ligand_is_covalent"].transform("sum") - # df["passes_quality"] = df.apply(lambda row: get_high_quality_systems(row, criteria=quality_config), axis=1) - # passes_quality = set(df[df["passes_quality"]]["system_id"]) - - leakage_dir = data_dir / "leakage" - leakage_dir.mkdir(exist_ok=True, parents=True) - # for metric in [ - # "pli_qcov", - # "pocket_qcov", - # "pocket_lddt", - # "protein_seqsim_weighted_sum", - # "protein_fident_weighted_sum", - # "protein_lddt_weighted_sum", - # "protein_lddt_qcov_weighted_sum", - # ]: - scores = pd.read_parquet( - data_dir / "scores" / "search_db=holo", - columns=["query_system", "target_system", "similarity"], - filters=[ - [ - ("query_system", "in", left), - ("target_system", "in", right), - ("metric", "==", metric), - ], - [ - ("query_system", "in", right), - ("target_system", "in", left), - ("metric", "==", metric), - ], - ], - ) - updated_query_systems = [] - for q, t in zip(scores["query_system"], scores["target_system"]): - if t in right: - updated_query_systems.append(t) - else: - updated_query_systems.append(q) - - scores["updated_query_system"] = updated_query_systems - - LOG.info(f"scores={len(scores.index)}") - idx = scores.groupby("updated_query_system")["similarity"].idxmax() - scores = scores.loc[idx][["updated_query_system", "similarity"]].rename( - columns={"updated_query_system": "query_system"} - ) - LOG.info(f"scores_after_groupby={len(scores.index)}") - filename = leakage_dir / f"{split_name}__{metric}__{compare_pair}.parquet" - LOG.info(f"writing {filename}") - scores.to_parquet(filename, index=False) - # if compare_pair in ["train_test", "val_test"]: - # scores = pd.read_parquet( - # data_dir / "scores" / "search_db=holo", - # columns=["query_system", "similarity"], - # filters=[ - # [ - # ("query_system", "in", left.intersection(passes_quality)), - # ("target_system", "in", right.intersection(passes_quality)), - # ("metric", "==", metric), - # ], - # [ - # ("query_system", "in", right.intersection(passes_quality)), - # ("target_system", "in", left.intersection(passes_quality)), - # ("metric", "==", metric), - # ], - # ], - # ) - # LOG.info(f"scores_hq={len(scores.index)}") - # idx = scores.groupby("query_system")["similarity"].idxmax() - # scores = scores.loc[idx] - # LOG.info(f"scores_after_groupby_hq={len(scores.index)}") - # filename = leakage_dir / f"{split_name}__{metric}__{compare_pair}_hq.parquet" - # LOG.info(f"writing {filename}") - # scores.to_parquet(filename, index=False) diff --git a/src/plinder/data/linked_apo.py b/src/plinder/data/linked_apo.py new file mode 100644 index 000000000..f34547ea4 --- /dev/null +++ b/src/plinder/data/linked_apo.py @@ -0,0 +1,953 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +from dataclasses import dataclass +from pathlib import Path +from typing import Any, TypeAlias + +import numpy as np +import pandas as pd +import pyarrow as pa +import pyarrow.dataset as ds +import pyarrow.parquet as pq + +from plinder.core.utils.schemas import STRUCTURE_LINK_SCHEMA + +TableInput: TypeAlias = pd.DataFrame | str | Path + +REQUIRED_SCORE_METRICS = ( + "pocket_fident", + "protein_fident_weighted_sum", + "protein_fident_qcov_weighted_sum", + "protein_lddt_weighted_sum", +) +SCORE_COLUMNS = ( + "query_system", + "query_ligand_id", + "target_system", + "metric", + "similarity", +) +ANNOTATION_COLUMNS = ("system_id", "ligand_id", "ligand_is_proper") +HOLO_CHAIN_ANNOTATION_COLUMNS = ( + "entry_pdb_id", + "ligand_is_proper", + "ligand_protein_chains_asym_id", +) +ENTRY_CHAIN_COLUMNS = ( + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_entity_id", + "chain_receptor_type", + "chain_is_ligand_like", +) +BIOUNIT_CHAIN_COLUMNS = ( + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", +) +ENTRY_METADATA_COLUMNS = ("entry_pdb_id", "entry_resolution") +APO_CANDIDATE_COLUMNS = ( + "target_system", + "source_entry_id", + "source_chain_asym_id", + "source_chain_auth_id", + "source_biounit_id", + "source_chain_instance", + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + "source_resolution", +) + + +def _sql_path(path: str | Path) -> str: + return Path(path).resolve().as_posix().replace("'", "''") + + +def _parquet_dataset(path: str | Path) -> Any: + source = Path(path) + if source.is_dir(): + return ds.dataset( + source, + format="parquet", + partitioning="hive", + exclude_invalid_files=True, + ) + return ds.dataset(source, format="parquet", exclude_invalid_files=True) + + +def _sql_parquet_source(path: str | Path) -> str: + source = Path(path).resolve() + if source.is_dir(): + source = source / "**/*.parquet" + return source.as_posix().replace("'", "''") + + +def _check_parquet_columns( + table: str | Path, columns: tuple[str, ...], name: str +) -> None: + available = set(_parquet_dataset(table).schema.names) + missing = sorted(set(columns).difference(available)) + if missing: + raise ValueError(f"{name} is missing columns {missing}") + + +@dataclass(frozen=True) +class LinkedApoSelectionConfig: + """Similarity thresholds and the maximum apo links per holo system.""" + + max_per_system: int = 5 + min_pocket_fident: int = 95 + min_protein_fident_weighted_sum: int = 95 + min_protein_fident_qcov_weighted_sum: int = 80 + min_protein_lddt_weighted_sum: int = 20 + + def __post_init__(self) -> None: + if self.max_per_system < 1: + raise ValueError("max_per_system must be positive") + thresholds = { + "min_pocket_fident": self.min_pocket_fident, + "min_protein_fident_weighted_sum": (self.min_protein_fident_weighted_sum), + "min_protein_fident_qcov_weighted_sum": ( + self.min_protein_fident_qcov_weighted_sum + ), + "min_protein_lddt_weighted_sum": self.min_protein_lddt_weighted_sum, + } + invalid = { + name: value for name, value in thresholds.items() if not 0 <= value <= 100 + } + if invalid: + raise ValueError(f"linked-apo thresholds must be in [0, 100]: {invalid}") + + +def _read_columns( + table: TableInput, columns: tuple[str, ...], name: str +) -> pd.DataFrame: + if isinstance(table, pd.DataFrame): + missing = sorted(set(columns).difference(table.columns)) + if missing: + raise ValueError(f"{name} is missing columns {missing}") + return table.loc[:, columns].copy() + path = Path(table) + available = set(_parquet_dataset(path).schema.names) + missing = sorted(set(columns).difference(available)) + if missing: + raise ValueError(f"{name} is missing columns {missing}") + return pd.read_parquet(path, columns=list(columns)) + + +def _read_score_columns(table: TableInput) -> pd.DataFrame: + if isinstance(table, pd.DataFrame): + return _read_columns(table, SCORE_COLUMNS, "protein score table") + path = Path(table) + available = set(_parquet_dataset(path).schema.names) + missing = sorted(set(SCORE_COLUMNS).difference(available)) + if missing: + raise ValueError(f"protein score table is missing columns {missing}") + return pd.read_parquet( + path, + columns=list(SCORE_COLUMNS), + filters=[("metric", "in", list(REQUIRED_SCORE_METRICS))], + ) + + +def _as_required_strings(frame: pd.DataFrame, columns: list[str], name: str) -> None: + for column in columns: + frame[column] = frame[column].astype("string") + missing = frame[column].isna() | frame[column].str.strip().eq("") + if missing.any(): + raise ValueError(f"{name} has empty {column} values") + + +def ligand_holo_chain_keys(annotation: TableInput) -> pd.DataFrame: + """Return receptor-chain keys bound to proper ligands.""" + frame = _read_columns( + annotation, + HOLO_CHAIN_ANNOTATION_COLUMNS, + "annotation table", + ) + proper = frame["ligand_is_proper"].fillna(False).astype(bool) + keys = frame.loc[proper].explode("ligand_protein_chains_asym_id", ignore_index=True) + keys = keys.rename(columns={"ligand_protein_chains_asym_id": "chain_instance"}) + keys = keys[["entry_pdb_id", "chain_instance"]] + encoded = keys["chain_instance"].astype("string") + keys = keys.loc[encoded.notna() & encoded.str.strip().ne("")].copy() + if keys.empty: + return pd.DataFrame(columns=["entry_pdb_id", "chain_asym_id"]) + _as_required_strings( + keys, + ["entry_pdb_id", "chain_instance"], + "annotation table proper-ligand chains", + ) + keys["chain_asym_id"] = keys.pop("chain_instance").str.split(".", n=1).str[-1] + return keys.drop_duplicates(ignore_index=True) + + +def build_apo_candidate_manifest( + entry_chains: TableInput, + *, + biounit_chains: TableInput, + entry_metadata: TableInput, + annotation: TableInput, +) -> pd.DataFrame: + """Build one scored target row per apo protein chain. + + A protein chain is apo when it is not ligand-like, is not bound to a + proper ligand, and does not share an entity with a proper-ligand receptor + chain in its entry. Protein-interface membership is independent of this + ligand-relative definition. If a chain occurs in several biological + assemblies, the assembly with the cleanest chain-local ligand environment + is retained. + """ + chains = _read_columns(entry_chains, ENTRY_CHAIN_COLUMNS, "entry chain table") + membership = _read_columns( + biounit_chains, + BIOUNIT_CHAIN_COLUMNS, + "biological-assembly membership table", + ) + metadata = _read_columns( + entry_metadata, + ENTRY_METADATA_COLUMNS, + "entry metadata table", + ) + holo_keys = ligand_holo_chain_keys(annotation) + _as_required_strings( + chains, + [ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + ], + "entry chain table", + ) + chains["chain_entity_id"] = chains["chain_entity_id"].astype("string") + duplicate_chains = chains.duplicated(["entry_pdb_id", "chain_asym_id"], keep=False) + if duplicate_chains.any(): + examples = ( + chains.loc[duplicate_chains, ["entry_pdb_id", "chain_asym_id"]] + .drop_duplicates() + .head(10) + .to_dict("records") + ) + raise ValueError(f"entry chain table has duplicate chains: {examples}") + + holo_keys["chain_is_holo"] = True + chains = chains.merge( + holo_keys, + on=["entry_pdb_id", "chain_asym_id"], + how="left", + validate="one_to_one", + ) + holo = chains["chain_is_holo"].eq(True) + usable_entity = chains["chain_entity_id"].notna() & chains[ + "chain_entity_id" + ].str.strip().ne("") + holo_entities = chains.loc[ + holo & usable_entity, ["entry_pdb_id", "chain_entity_id"] + ].drop_duplicates() + holo_entities["entity_is_holo"] = True + ligand_like = chains["chain_is_ligand_like"].fillna(False).astype(bool) + candidates = chains.loc[ + chains["chain_receptor_type"].str.lower().eq("protein") & ~holo & ~ligand_like + ].merge( + holo_entities, + on=["entry_pdb_id", "chain_entity_id"], + how="left", + validate="many_to_one", + ) + candidates = candidates.loc[candidates["entity_is_holo"].ne(True)].copy() + if candidates.empty: + return pd.DataFrame(columns=APO_CANDIDATE_COLUMNS) + + _as_required_strings( + membership, + [ + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + ], + "biological-assembly membership table", + ) + membership_key = ["entry_pdb_id", "biounit_id", "chain_instance"] + duplicate_membership = membership.duplicated(membership_key, keep=False) + if duplicate_membership.any(): + examples = ( + membership.loc[duplicate_membership, membership_key] + .drop_duplicates() + .head(10) + .to_dict("records") + ) + raise ValueError( + f"biological-assembly membership has duplicate chain instances: {examples}" + ) + receptor_membership = ( + membership.loc[ + membership["chain_role"].str.lower().eq("receptor"), + [ + "entry_pdb_id", + "biounit_id", + "chain_asym_id", + "chain_instance", + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ], + ] + .sort_values("chain_instance") + .rename( + columns={ + "chain_num_contacting_ions": "source_num_contacting_ions", + "chain_num_contacting_artifacts": ("source_num_contacting_artifacts"), + "chain_num_contacting_other_ligands": ( + "source_num_contacting_other_ligands" + ), + } + ) + ) + candidates = candidates.merge( + receptor_membership, + on=["entry_pdb_id", "chain_asym_id"], + how="inner", + validate="one_to_many", + ) + contact_columns = [ + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + ] + for column in contact_columns: + candidates[column] = pd.to_numeric(candidates[column], errors="coerce") + invalid = ~( + np.isfinite(candidates[column]) + & candidates[column].ge(0) + & candidates[column].mod(1).eq(0) + ) + if invalid.any(): + raise ValueError(f"biological-assembly membership has invalid {column}") + candidates[column] = candidates[column].astype("int64") + + _as_required_strings(metadata, ["entry_pdb_id"], "entry metadata table") + duplicate_metadata = metadata["entry_pdb_id"].duplicated(keep=False) + if duplicate_metadata.any(): + duplicate_ids = sorted( + metadata.loc[duplicate_metadata, "entry_pdb_id"].unique() + ) + raise ValueError( + f"entry metadata table has duplicate entries: {duplicate_ids[:10]}" + ) + metadata["entry_resolution"] = pd.to_numeric( + metadata["entry_resolution"], errors="coerce" + ) + invalid_resolution = metadata["entry_resolution"].notna() & ~( + np.isfinite(metadata["entry_resolution"]) & metadata["entry_resolution"].gt(0) + ) + if invalid_resolution.any(): + invalid = metadata.loc[ + invalid_resolution, ["entry_pdb_id", "entry_resolution"] + ].to_dict("records") + raise ValueError(f"entry metadata has invalid resolutions: {invalid[:10]}") + candidates = candidates.merge( + metadata, + on="entry_pdb_id", + how="left", + validate="many_to_one", + ) + candidates["resolution_missing"] = candidates["entry_resolution"].isna() + candidates["ligand_contact_class"] = np.select( + [ + candidates["source_num_contacting_other_ligands"].gt(0), + candidates["source_num_contacting_artifacts"].gt(0), + candidates["source_num_contacting_ions"].gt(0), + ], + [3, 2, 1], + default=0, + ) + candidates["num_contacting_ligands"] = candidates[contact_columns].sum(axis=1) + candidates = candidates.sort_values( + [ + "entry_pdb_id", + "chain_asym_id", + "ligand_contact_class", + "num_contacting_ligands", + "resolution_missing", + "entry_resolution", + "biounit_id", + "chain_instance", + ], + ignore_index=True, + ).drop_duplicates(["entry_pdb_id", "chain_asym_id"], keep="first") + candidates["target_system"] = ( + candidates["entry_pdb_id"] + "_" + candidates["chain_asym_id"] + ) + candidates = candidates.rename( + columns={ + "entry_pdb_id": "source_entry_id", + "chain_asym_id": "source_chain_asym_id", + "chain_auth_id": "source_chain_auth_id", + "biounit_id": "source_biounit_id", + "chain_instance": "source_chain_instance", + "entry_resolution": "source_resolution", + } + ) + return candidates.loc[:, APO_CANDIDATE_COLUMNS].reset_index(drop=True) + + +def _validate_apo_candidates(candidates: pd.DataFrame) -> pd.DataFrame: + candidates = candidates.copy() + _as_required_strings( + candidates, + [ + "target_system", + "source_entry_id", + "source_chain_asym_id", + "source_chain_auth_id", + "source_biounit_id", + "source_chain_instance", + ], + "apo candidate manifest", + ) + duplicate_ids = sorted( + candidates.loc[ + candidates["target_system"].duplicated(keep=False), "target_system" + ].unique() + ) + if duplicate_ids: + raise ValueError( + "apo candidate manifest has duplicate target_system values: " + f"{duplicate_ids[:10]}" + ) + for column in [ + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + ]: + candidates[column] = pd.to_numeric(candidates[column], errors="coerce") + invalid_counts = ~( + np.isfinite(candidates[column]) + & candidates[column].ge(0) + & candidates[column].mod(1).eq(0) + ) + if invalid_counts.any(): + raise ValueError( + "apo candidate contact counts must be non-negative integers" + ) + candidates[column] = candidates[column].astype("int64") + candidates["source_resolution"] = pd.to_numeric( + candidates["source_resolution"], errors="coerce" + ) + invalid_resolution = candidates["source_resolution"].notna() & ~( + np.isfinite(candidates["source_resolution"]) + & candidates["source_resolution"].gt(0) + ) + if invalid_resolution.any(): + raise ValueError("apo candidate resolutions must be positive when present") + return candidates + + +def _proper_ligands(annotation: pd.DataFrame) -> pd.DataFrame: + proper = annotation.loc[ + annotation["ligand_is_proper"].fillna(False).astype(bool), + ["system_id", "ligand_id"], + ].copy() + _as_required_strings(proper, ["system_id", "ligand_id"], "proper ligand rows") + return proper.drop_duplicates(ignore_index=True) + + +def _prepare_scores(scores: pd.DataFrame) -> pd.DataFrame: + scores = scores.copy() + _as_required_strings( + scores, + ["query_system", "query_ligand_id", "target_system", "metric"], + "protein score table", + ) + scores = scores.loc[scores["metric"].isin(REQUIRED_SCORE_METRICS)].copy() + scores["similarity"] = pd.to_numeric(scores["similarity"], errors="coerce") + invalid_similarity = ~( + np.isfinite(scores["similarity"]) + & scores["similarity"].between(0, 100, inclusive="both") + ) + if invalid_similarity.any(): + raise ValueError( + "required protein similarities must be finite values in [0, 100]" + ) + key = ["query_system", "query_ligand_id", "target_system", "metric"] + duplicate = scores.duplicated(key, keep=False) + if duplicate.any(): + examples = ( + scores.loc[duplicate, key].drop_duplicates().head(10).to_dict("records") + ) + raise ValueError( + f"protein score table has duplicate required metrics: {examples}" + ) + return scores + + +def select_linked_apo_structures( + protein_scores: TableInput, + *, + annotation: TableInput, + candidates: TableInput, + config: LinkedApoSelectionConfig | None = None, +) -> pd.DataFrame: + """Associate PLINDER holo systems with matching deposited apo chains. + + A candidate must satisfy every required metric for every proper ligand + pocket in the holo system. Candidates from the holo entry itself are + excluded. Passing candidates prefer no chain-local ligand contacts, then + ion-only contacts, artifact contacts, and other ligand contacts before + experimental resolution and similarity. + """ + config = config or LinkedApoSelectionConfig() + score_frame = _prepare_scores(_read_score_columns(protein_scores)) + candidate_frame = _validate_apo_candidates( + _read_columns(candidates, APO_CANDIDATE_COLUMNS, "apo candidate manifest") + ) + proper = _proper_ligands( + _read_columns(annotation, ANNOTATION_COLUMNS, "annotation table") + ) + if score_frame.empty or candidate_frame.empty or proper.empty: + return pd.DataFrame(columns=STRUCTURE_LINK_SCHEMA.names) + + score_systems = set(score_frame["query_system"]) + known_systems = set(proper["system_id"]) + unknown_systems = sorted(score_systems.difference(known_systems)) + if unknown_systems: + raise ValueError( + "protein scores reference systems with no proper ligand rows: " + f"{unknown_systems[:10]}" + ) + + scored = score_frame.merge( + candidate_frame, + on="target_system", + how="inner", + validate="many_to_one", + ).merge( + proper, + left_on=["query_system", "query_ligand_id"], + right_on=["system_id", "ligand_id"], + how="inner", + validate="many_to_one", + ) + scored = scored.loc[ + scored["query_system"].str.split("__", n=1).str[0] != scored["source_entry_id"] + ] + if scored.empty: + return pd.DataFrame(columns=STRUCTURE_LINK_SCHEMA.names) + + ligand_metrics = scored.pivot( + index=["query_system", "query_ligand_id", "target_system"], + columns="metric", + values="similarity", + ).reset_index() + for metric in REQUIRED_SCORE_METRICS: + if metric not in ligand_metrics: + ligand_metrics[metric] = np.nan + ligand_metrics = ligand_metrics.dropna(subset=list(REQUIRED_SCORE_METRICS)) + + expected_ligands = ( + proper.groupby("system_id", observed=True)["ligand_id"] + .nunique() + .rename("expected_ligand_pockets") + ) + summaries = ( + ligand_metrics.groupby( + ["query_system", "target_system"], observed=True, as_index=False + ) + .agg( + num_ligand_pockets=("query_ligand_id", "nunique"), + min_pocket_fident=("pocket_fident", "min"), + mean_pocket_fident=("pocket_fident", "mean"), + min_protein_fident_weighted_sum=( + "protein_fident_weighted_sum", + "min", + ), + min_protein_fident_qcov_weighted_sum=( + "protein_fident_qcov_weighted_sum", + "min", + ), + min_protein_lddt_weighted_sum=( + "protein_lddt_weighted_sum", + "min", + ), + ) + .merge( + expected_ligands, + left_on="query_system", + right_index=True, + how="left", + validate="many_to_one", + ) + ) + summaries = summaries.loc[ + (summaries["num_ligand_pockets"] == summaries["expected_ligand_pockets"]) + & (summaries["min_pocket_fident"] >= config.min_pocket_fident) + & ( + summaries["min_protein_fident_weighted_sum"] + >= config.min_protein_fident_weighted_sum + ) + & ( + summaries["min_protein_fident_qcov_weighted_sum"] + >= config.min_protein_fident_qcov_weighted_sum + ) + & ( + summaries["min_protein_lddt_weighted_sum"] + >= config.min_protein_lddt_weighted_sum + ) + ].copy() + if summaries.empty: + return pd.DataFrame(columns=STRUCTURE_LINK_SCHEMA.names) + + links = summaries.merge( + candidate_frame, + on="target_system", + how="inner", + validate="many_to_one", + ).rename( + columns={ + "query_system": "reference_system_id", + "target_system": "linked_structure_id", + } + ) + links["resolution_missing"] = links["source_resolution"].isna() + links["ligand_contact_class"] = np.select( + [ + links["source_num_contacting_other_ligands"].gt(0), + links["source_num_contacting_artifacts"].gt(0), + links["source_num_contacting_ions"].gt(0), + ], + [3, 2, 1], + default=0, + ) + links["num_contacting_ligands"] = links[ + [ + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + ] + ].sum(axis=1) + links = links.sort_values( + [ + "reference_system_id", + "ligand_contact_class", + "num_contacting_ligands", + "resolution_missing", + "source_resolution", + "min_pocket_fident", + "mean_pocket_fident", + "min_protein_fident_qcov_weighted_sum", + "source_entry_id", + "source_chain_asym_id", + ], + ascending=[ + True, + True, + True, + True, + True, + False, + False, + False, + True, + True, + ], + ignore_index=True, + ) + links["rank"] = links.groupby("reference_system_id", observed=True).cumcount() + 1 + return links.loc[ + links["rank"] <= config.max_per_system, + STRUCTURE_LINK_SCHEMA.names, + ].reset_index(drop=True) + + +def write_linked_apo_structure_table( + protein_scores: TableInput, + *, + annotation: TableInput, + candidates: TableInput, + output_path: str | Path, + config: LinkedApoSelectionConfig | None = None, + scratch_dir: str | Path | None = None, + threads: int = 1, + memory_limit: str = "7GB", +) -> Path: + """Select linked apo structures and write the compact release table.""" + output_path = Path(output_path) + if all( + not isinstance(table, pd.DataFrame) + for table in (protein_scores, annotation, candidates) + ): + return _write_linked_apo_structure_table_from_parquet( + protein_scores=protein_scores, + annotation=annotation, + candidates=candidates, + output_path=output_path, + config=config or LinkedApoSelectionConfig(), + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + links = select_linked_apo_structures( + protein_scores, + annotation=annotation, + candidates=candidates, + config=config, + ) + output_path.parent.mkdir(exist_ok=True, parents=True) + table = pa.Table.from_pandas( + links, + schema=STRUCTURE_LINK_SCHEMA, + preserve_index=False, + safe=True, + ) + pq.write_table(table, output_path, compression="zstd") + return output_path + + +def _write_linked_apo_structure_table_from_parquet( + *, + protein_scores: str | Path, + annotation: str | Path, + candidates: str | Path, + output_path: Path, + config: LinkedApoSelectionConfig, + scratch_dir: str | Path | None, + threads: int, + memory_limit: str, +) -> Path: + """Aggregate a release-scale score table without loading it into Pandas.""" + import duckdb + + if threads < 1: + raise ValueError("threads must be positive") + for table, columns, name in ( + (protein_scores, SCORE_COLUMNS, "protein score table"), + (annotation, ANNOTATION_COLUMNS, "annotation table"), + (candidates, APO_CANDIDATE_COLUMNS, "apo candidate manifest"), + ): + _check_parquet_columns(table, columns, name) + + scratch = Path(scratch_dir or output_path.parent / ".linked-apo-scratch") + scratch.mkdir(exist_ok=True, parents=True) + output_path.parent.mkdir(exist_ok=True, parents=True) + temporary = output_path.with_suffix(output_path.suffix + ".tmp") + temporary.unlink(missing_ok=True) + metrics_sql = ", ".join(f"'{metric}'" for metric in REQUIRED_SCORE_METRICS) + + connection = duckdb.connect() + try: + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{_sql_path(scratch)}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + duplicate_scores = connection.sql( + f""" + SELECT + CAST(query_system AS VARCHAR) AS query_system, + CAST(query_ligand_id AS VARCHAR) AS query_ligand_id, + CAST(target_system AS VARCHAR) AS target_system, + CAST(metric AS VARCHAR) AS metric + FROM read_parquet('{_sql_parquet_source(protein_scores)}') + WHERE metric IN ({metrics_sql}) + GROUP BY query_system, query_ligand_id, target_system, metric + HAVING COUNT(*) > 1 + LIMIT 10 + """ + ).df() + if not duplicate_scores.empty: + raise ValueError( + "protein score table has duplicate required metrics: " + f"{duplicate_scores.to_dict('records')}" + ) + if _parquet_dataset(candidates).count_rows() == 0: + pq.write_table( + pa.Table.from_pylist([], schema=STRUCTURE_LINK_SCHEMA), + temporary, + compression="zstd", + ) + temporary.replace(output_path) + return output_path + connection.sql( + f""" + COPY ( + WITH proper AS ( + SELECT DISTINCT + CAST(system_id AS VARCHAR) AS system_id, + CAST(ligand_id AS VARCHAR) AS ligand_id + FROM read_parquet('{_sql_parquet_source(annotation)}') + WHERE COALESCE( + TRY_CAST(ligand_is_proper AS BOOLEAN), FALSE + ) + ), + expected AS ( + SELECT + system_id, + COUNT(DISTINCT ligand_id) AS expected_ligand_pockets + FROM proper + GROUP BY system_id + ), + score_base AS ( + SELECT + CAST(query_system AS VARCHAR) AS query_system, + CAST(query_ligand_id AS VARCHAR) AS query_ligand_id, + CAST(target_system AS VARCHAR) AS target_system, + CAST(metric AS VARCHAR) AS metric, + TRY_CAST(similarity AS DOUBLE) AS similarity + FROM read_parquet('{_sql_parquet_source(protein_scores)}') + WHERE metric IN ({metrics_sql}) + ), + scored AS ( + SELECT + scores.query_system, + scores.query_ligand_id, + scores.target_system, + scores.metric, + scores.similarity + FROM score_base AS scores + INNER JOIN read_parquet( + '{_sql_parquet_source(candidates)}' + ) AS candidate USING (target_system) + INNER JOIN proper + ON scores.query_system = proper.system_id + AND scores.query_ligand_id = proper.ligand_id + WHERE split_part(scores.query_system, '__', 1) + != candidate.source_entry_id + AND scores.similarity BETWEEN 0 AND 100 + ), + per_ligand AS ( + SELECT + query_system, + query_ligand_id, + target_system, + MAX(similarity) FILTER ( + WHERE metric = 'pocket_fident' + ) AS pocket_fident, + MAX(similarity) FILTER ( + WHERE metric = 'protein_fident_weighted_sum' + ) AS protein_fident_weighted_sum, + MAX(similarity) FILTER ( + WHERE metric = 'protein_fident_qcov_weighted_sum' + ) AS protein_fident_qcov_weighted_sum, + MAX(similarity) FILTER ( + WHERE metric = 'protein_lddt_weighted_sum' + ) AS protein_lddt_weighted_sum + FROM scored + GROUP BY query_system, query_ligand_id, target_system + HAVING COUNT(*) = 4 AND COUNT(DISTINCT metric) = 4 + ), + summaries AS ( + SELECT + query_system, + target_system, + COUNT(DISTINCT query_ligand_id) AS num_ligand_pockets, + MIN(pocket_fident) AS min_pocket_fident, + AVG(pocket_fident) AS mean_pocket_fident, + MIN(protein_fident_weighted_sum) + AS min_protein_fident_weighted_sum, + MIN(protein_fident_qcov_weighted_sum) + AS min_protein_fident_qcov_weighted_sum, + MIN(protein_lddt_weighted_sum) + AS min_protein_lddt_weighted_sum + FROM per_ligand + GROUP BY query_system, target_system + ), + eligible AS ( + SELECT summaries.*, candidate.* EXCLUDE (target_system) + FROM summaries + INNER JOIN expected + ON summaries.query_system = expected.system_id + INNER JOIN read_parquet( + '{_sql_parquet_source(candidates)}' + ) AS candidate USING (target_system) + WHERE summaries.num_ligand_pockets + = expected.expected_ligand_pockets + AND summaries.min_pocket_fident + >= {config.min_pocket_fident} + AND summaries.min_protein_fident_weighted_sum + >= {config.min_protein_fident_weighted_sum} + AND summaries.min_protein_fident_qcov_weighted_sum + >= {config.min_protein_fident_qcov_weighted_sum} + AND summaries.min_protein_lddt_weighted_sum + >= {config.min_protein_lddt_weighted_sum} + ), + ranked AS ( + SELECT + *, + ROW_NUMBER() OVER ( + PARTITION BY query_system + ORDER BY + CASE + WHEN source_num_contacting_other_ligands > 0 + THEN 3 + WHEN source_num_contacting_artifacts > 0 + THEN 2 + WHEN source_num_contacting_ions > 0 THEN 1 + ELSE 0 + END, + source_num_contacting_ions + + source_num_contacting_artifacts + + source_num_contacting_other_ligands, + source_resolution IS NULL, + source_resolution, + min_pocket_fident DESC, + mean_pocket_fident DESC, + min_protein_fident_qcov_weighted_sum DESC, + source_entry_id, + source_chain_asym_id + ) AS link_rank + FROM eligible + ) + SELECT + CAST(query_system AS VARCHAR) AS reference_system_id, + CAST(target_system AS VARCHAR) AS linked_structure_id, + CAST(source_entry_id AS VARCHAR) AS source_entry_id, + CAST(source_chain_asym_id AS VARCHAR) + AS source_chain_asym_id, + CAST(source_chain_auth_id AS VARCHAR) + AS source_chain_auth_id, + CAST(source_biounit_id AS VARCHAR) AS source_biounit_id, + CAST(source_chain_instance AS VARCHAR) + AS source_chain_instance, + CAST(source_num_contacting_ions AS SMALLINT) + AS source_num_contacting_ions, + CAST(source_num_contacting_artifacts AS SMALLINT) + AS source_num_contacting_artifacts, + CAST(source_num_contacting_other_ligands AS SMALLINT) + AS source_num_contacting_other_ligands, + CAST(source_resolution AS FLOAT) AS source_resolution, + CAST(link_rank AS SMALLINT) AS rank, + CAST(num_ligand_pockets AS SMALLINT) AS num_ligand_pockets, + CAST(min_pocket_fident AS TINYINT) AS min_pocket_fident, + CAST(mean_pocket_fident AS FLOAT) AS mean_pocket_fident, + CAST(min_protein_fident_weighted_sum AS TINYINT) + AS min_protein_fident_weighted_sum, + CAST(min_protein_fident_qcov_weighted_sum AS TINYINT) + AS min_protein_fident_qcov_weighted_sum, + CAST(min_protein_lddt_weighted_sum AS TINYINT) + AS min_protein_lddt_weighted_sum + FROM ranked + WHERE link_rank <= {config.max_per_system} + ORDER BY reference_system_id, rank + ) TO '{_sql_path(temporary)}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + temporary.replace(output_path) + finally: + connection.close() + temporary.unlink(missing_ok=True) + return output_path diff --git a/src/plinder/data/monomer_similarity.py b/src/plinder/data/monomer_similarity.py new file mode 100644 index 000000000..a76ecc7d3 --- /dev/null +++ b/src/plinder/data/monomer_similarity.py @@ -0,0 +1,321 @@ +"""Precompute chain scores for proteins outside ligand pockets and interfaces.""" + +from __future__ import annotations + +import argparse +import shutil +from collections.abc import Iterator +from functools import lru_cache +from pathlib import Path + +import numpy as np +import pandas as pd +import pyarrow as pa +import pyarrow.dataset as ds +import pyarrow.parquet as pq + +from plinder.core.scores.custom import resolve_search_database +from plinder.core.utils.schemas import PROTEIN_SIMILARITY_EXPORT_SCHEMA +from plinder.data import databases +from plinder.data.annotations.get_similarity_scores import ( + get_sequence_similarity_helper, + run_alignment, +) +from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + + +def _chain_ids(data_dir: Path, backend: str) -> dict[str, tuple[str, str]]: + chains = pd.read_parquet( + data_dir / "index/alignment_chain_lookup.parquet", + columns=["entry_pdb_id", "chain_auth_id", "chain_asym_id"], + ) + prefix = "pdb_0000" if backend == "foldseek" else "" + infix = "_xyz-enrich_" if backend == "foldseek" else "_" + identifiers = ( + prefix + + chains["entry_pdb_id"].astype(str) + + infix + + chains["chain_auth_id"].astype(str) + ) + if identifiers.duplicated().any(): + raise ValueError("release chain lookup has ambiguous author-chain IDs") + return dict( + zip( + identifiers, + zip(chains["entry_pdb_id"], chains["chain_asym_id"], strict=True), + strict=True, + ) + ) + + +def _percent(values: pd.Series, *, allow_missing: bool = False) -> pa.Array: + numeric = pd.to_numeric(values, errors="raise").to_numpy(dtype=float) + missing = np.isnan(numeric) + if (not allow_missing and missing.any()) or np.isinf(numeric).any(): + raise ValueError("protein alignment contains a non-finite score") + scaled = np.floor(np.nan_to_num(numeric, nan=0) * 100 + 0.5) + return pa.array(scaled.clip(0, 100).astype("uint8"), mask=missing) + + +def _alignment_frames(scanner: ds.Scanner) -> Iterator[pd.DataFrame]: + """Combine small search row groups before converting and writing scores.""" + pending: list[pa.RecordBatch] = [] + count = 0 + for batch in scanner.to_batches(): + if not batch.num_rows: + continue + pending.append(batch) + count += batch.num_rows + if count >= 100_000: + yield pa.Table.from_batches(pending).to_pandas() + pending.clear() + count = 0 + if pending: + yield pa.Table.from_batches(pending).to_pandas() + + +def _score_alignment_batches( + raw_path: Path, + output_path: Path, + *, + backend: str, + chain_ids: dict[str, tuple[str, str]], +) -> int: + output_path.parent.mkdir(parents=True, exist_ok=True) + temporary = output_path.with_suffix(".tmp.parquet") + count = 0 + + @lru_cache(maxsize=100_000) + def sequence_similarity(query: str, target: str) -> float: + return get_sequence_similarity_helper(query, target) + + with pq.ParquetWriter( + temporary, PROTEIN_SIMILARITY_EXPORT_SCHEMA, compression="zstd" + ) as writer: + scanner = ds.dataset(raw_path, format="parquet").scanner( + columns=[ + "query", + "target", + "qcov", + "tcov", + "fident", + "qaln", + "taln", + *(["lddt"] if backend == "foldseek" else []), + ], + batch_size=100_000, + ) + for rows in _alignment_frames(scanner): + query_ids = rows["query"] + target_ids = rows["target"] + if backend == "foldseek": + model_prefix = r"_xyz-enrich_MODEL_\d+_" + query_ids = query_ids.str.replace( + model_prefix, "_xyz-enrich_", regex=True + ) + target_ids = target_ids.str.replace( + model_prefix, "_xyz-enrich_", regex=True + ) + queries = query_ids.map(chain_ids) + targets = target_ids.map(chain_ids) + if queries.isna().any() or targets.isna().any(): + unknown = { + "query": rows.loc[queries.isna(), "query"].head(5).tolist(), + "target": rows.loc[targets.isna(), "target"].head(5).tolist(), + } + raise ValueError(f"monomer alignment has unknown chains: {unknown}") + query_entry, query_chain = zip(*queries, strict=True) + target_entry, target_chain = zip(*targets, strict=True) + similarity = pd.Series( + [ + sequence_similarity(str(q).upper(), str(t).upper()) + for q, t in zip(rows["qaln"], rows["taln"], strict=True) + ] + ) + size = len(rows) + table = pa.Table.from_arrays( + [ + pa.array(query_entry, type=pa.string()), + pa.array(target_entry, type=pa.string()), + pa.array(query_chain, type=pa.string()), + pa.array(target_chain, type=pa.string()), + pa.array([backend] * size, type=pa.string()), + _percent(rows["qcov"]), + _percent(rows["tcov"]), + _percent(rows["fident"]), + _percent(similarity), + ( + _percent(rows["lddt"], allow_missing=True) + if backend == "foldseek" + else pa.nulls(size, type=pa.uint8()) + ), + ], + schema=PROTEIN_SIMILARITY_EXPORT_SCHEMA, + ) + writer.write_table(table) + count += size + temporary.replace(output_path) + return count + + +def score_monomer_pairs( + data_dir: Path, + *, + backend: str, + target_kind: str, + scratch_dir: Path, + output_path: Path, + threads: int, + pilot_queries: int | None = None, + query_batch_index: int | None = None, + query_batch_count: int | None = None, +) -> int: + """Score unrepresented protein query chains against one target universe.""" + if backend not in {"foldseek", "mmseqs"}: + raise ValueError(f"unsupported backend: {backend}") + if target_kind not in {"holo", "monomer"}: + raise ValueError(f"unsupported target universe: {target_kind}") + if threads < 1: + raise ValueError("threads must be positive") + data_dir = Path(data_dir) + scratch_dir = Path(scratch_dir) + scratch_dir.mkdir(parents=True, exist_ok=True) + query = data_dir / "dbs/subdbs" / f"monomer_{backend}" / f"monomer_{backend}" + if pilot_queries is not None or query_batch_index is not None: + identifiers = sorted(databases.database_identifiers(query)) + if pilot_queries is not None: + if pilot_queries < 1 or query_batch_index is not None: + raise ValueError("pilot_queries must be positive and unbatched") + identifiers = identifiers[:pilot_queries] + else: + if ( + query_batch_index is None + or query_batch_count is None + or not 0 <= query_batch_index < query_batch_count + ): + raise ValueError("invalid monomer query batch") + start = len(identifiers) * query_batch_index // query_batch_count + stop = len(identifiers) * (query_batch_index + 1) // query_batch_count + identifiers = identifiers[start:stop] + print(f"Searching {len(identifiers):,} monomer query chains", flush=True) + subset_root = scratch_dir / "query_subset" + subset_root.mkdir(exist_ok=True) + missing = databases.make_sub_db(set(identifiers), query, subset_root, backend) + if missing: + raise ValueError(f"missing pilot query chains: {sorted(missing)[:10]}") + query = subset_root / subset_root.name + + target = resolve_search_database( + backend, data_dir=data_dir, monomer=target_kind == "monomer" + ) + config = FoldseekConfig() if backend == "foldseek" else MMSeqsConfig() + raw = scratch_dir / "raw_alignment" + run_alignment( + aln_type=backend, + query_db=query, + target_db=target.conversion_target, + search_target_db=target.search_target, + cluster_alignment_db=target.cluster_alignments, + search_db=scratch_dir / "results", + aln_file=raw, + alignment_config=config, + tmp_dir=scratch_dir / "search_tmp", + threads=threads, + ) + try: + return _score_alignment_batches( + raw.with_suffix(".parquet"), + Path(output_path), + backend=backend, + chain_ids=_chain_ids(data_dir, backend), + ) + finally: + shutil.rmtree(raw.with_suffix(".parquet"), ignore_errors=True) + + +def finalize_monomer_similarity_scores( + data_dir: Path, *, query_batch_count: int = 8 +) -> int: + """Install the complete monomer-pair table after every batch succeeds.""" + if query_batch_count < 1: + raise ValueError("query_batch_count must be positive") + exports = Path(data_dir) / "exports" + staging = exports / ".monomer_similarity_scores_staging" + installing = exports / ".monomer_similarity_scores_installing" + installed = exports / "monomer_similarity_scores" + if installed.exists(): + raise FileExistsError(installed) + expected = { + staging + / f"alignment_type={backend}" + / f"target_kind={target_kind}" + / f"part-{batch_index}.parquet" + for backend in ("mmseqs", "foldseek") + for target_kind in ("holo", "monomer") + for batch_index in range(query_batch_count) + } + extra = set(staging.rglob("*.parquet")) - expected + if extra: + raise ValueError(f"unexpected monomer score batches: {sorted(extra)[:5]}") + total_rows = 0 + for backend in ("mmseqs", "foldseek"): + for target_kind in ("holo", "monomer"): + for batch_index in range(query_batch_count): + path = ( + staging + / f"alignment_type={backend}" + / f"target_kind={target_kind}" + / f"part-{batch_index}.parquet" + ) + if not path.is_file(): + raise FileNotFoundError(path) + file = pq.ParquetFile(path) + if not file.schema_arrow.equals(PROTEIN_SIMILARITY_EXPORT_SCHEMA): + raise ValueError(f"invalid monomer score schema: {path}") + total_rows += file.metadata.num_rows + if installing.exists(): + shutil.rmtree(installing) + for backend in ("mmseqs", "foldseek"): + backend_root = installing / f"alignment_type={backend}" + backend_root.mkdir(parents=True) + for target_kind in ("holo", "monomer"): + target_root = ( + staging / f"alignment_type={backend}" / f"target_kind={target_kind}" + ) + for batch_index in range(query_batch_count): + ( + backend_root / f"monomer_{target_kind}_{batch_index}.parquet" + ).hardlink_to(target_root / f"part-{batch_index}.parquet") + installing.rename(installed) + shutil.rmtree(staging, ignore_errors=True) + return total_rows + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("data_dir", type=Path) + parser.add_argument("--backend", choices=("foldseek", "mmseqs"), required=True) + parser.add_argument("--target-kind", choices=("holo", "monomer"), required=True) + parser.add_argument("--scratch-dir", type=Path, required=True) + parser.add_argument("--output", type=Path, required=True) + parser.add_argument("--threads", type=int, default=16) + parser.add_argument("--pilot-queries", type=int) + parser.add_argument("--query-batch-index", type=int) + parser.add_argument("--query-batch-count", type=int) + args = parser.parse_args() + count = score_monomer_pairs( + args.data_dir, + backend=args.backend, + target_kind=args.target_kind, + scratch_dir=args.scratch_dir, + output_path=args.output, + threads=args.threads, + pilot_queries=args.pilot_queries, + query_batch_index=args.query_batch_index, + query_batch_count=args.query_batch_count, + ) + print(f"Wrote {count:,} {args.backend}/{args.target_kind} pair rows", flush=True) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/collate.py b/src/plinder/data/pipeline/collate.py new file mode 100644 index 000000000..3fc7eab03 --- /dev/null +++ b/src/plinder/data/pipeline/collate.py @@ -0,0 +1,2419 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Plan, shard, validate, and install the local annotation index.""" + +from __future__ import annotations + +import argparse +import hashlib +import json +import os +import re +import stat +import traceback +from concurrent.futures import ThreadPoolExecutor +from pathlib import Path +from typing import Any, Iterable, Sequence, cast +from uuid import uuid4 + +import duckdb +import pyarrow as pa +import pyarrow.parquet as pq + +from plinder.core.utils.files import write_json_atomic +from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + min_interface_residues_from_schema, +) +from plinder.data.pipeline.ingest import ( + BIOUNIT_CONTACT_COLUMNS, + BIOUNIT_LIGAND_CONTACT_COLUMNS, + BIOUNIT_PROTEIN_CONTACT_COLUMNS, + CHAIN_MODIFICATION_COLUMNS, + completed_entry_metrics, + completed_interface_metrics, +) + +COLLATION_VERSION = 1 +STAGING_RELATIVE = Path("index/.staging/collation") +MANIFEST_NAME = "entries.parquet" +PLAN_NAME = "plan.json" +FINAL_MARKER_NAME = "collation.json" +PLAN_BUILD_NAME = "plan-build.json" +PLAN_INVENTORY_DIRECTORY = "plan-inventory" +REPAIR_REQUIRED_STATUS = "requires_downstream_repair" +RETIRED_ENRICHMENT_MARKERS = ("ecod", "panther", "kinase") +SYSTEM_VALIDATION_PREFIXES = ( + "system_ligand_validation_", + "system_pocket_validation_", +) +CHAIN_SUMMARY_PREFIXES = ( + "system_protein_chains_", + "system_ligand_chains_", + "ligand_protein_chains_", + "ligand_neighboring_ligand_chains_", + "ligand_interacting_ligand_chains_", +) +CHAIN_METADATA_SUFFIXES = ( + "auth_id", + "entity_id", + "length", + "num_unresolved_residues", +) +RETIRED_ANNOTATION_COLUMNS = frozenset( + { + "system_id_no_biounit", + "system_ligand_chains", + "ligand_rdkit_canonical_smiles", + "ligand_binding_affinity", + "system_has_binding_affinity", + "system_pass_criteria", + "ligand__members", + } +) +SYSTEM_LIGAND_FLAGS = ( + "lipinski", + "cofactor", + "fragment", + "monosaccharide", + "oligosaccharide", + "mononucleotide", + "oligonucleotide", + "monopeptide", + "oligopeptide", + "artifact", + "other", + "covalent", + "invalid", + "ion", +) +AGGREGATED_COLUMNS = ( + "biounit_num_ligands", + "biounit_num_unique_ccd_codes", + "biounit_num_proper_ligands", + *(f"system_ligand_has_{name}" for name in SYSTEM_LIGAND_FLAGS), + "system_protein_chains_total_length", + "system_unique_ccd_codes", + "system_proper_unique_ccd_codes", + "ligand_is_shape_comparable", +) + + +def _is_repeated_entry_column(column: str) -> bool: + """Return whether a ligand row repeats data owned by entry metadata.""" + return column.startswith("entry_") and column != "entry_pdb_id" + + +def _is_repeated_chain_column(column: str) -> bool: + """Return whether chain data is repeated on a ligand row.""" + for prefix in CHAIN_SUMMARY_PREFIXES: + if not column.startswith(prefix): + continue + suffix = column.removeprefix(prefix) + return suffix in CHAIN_METADATA_SUFFIXES or suffix.startswith("validation_") + return False + + +def _is_system_validation_column(column: str) -> bool: + """Return whether a field belongs in the system-validation table.""" + return column.startswith(SYSTEM_VALIDATION_PREFIXES) + + +def _is_retired_annotation_column(column: str) -> bool: + """Return whether a field is excluded from the published ligand table.""" + return ( + column in RETIRED_ANNOTATION_COLUMNS + or _is_repeated_chain_column(column) + or _is_system_validation_column(column) + ) + + +def _annotation_columns_to_publish(columns: Iterable[str]) -> list[str]: + """Drop fields that do not belong in the published ligand table.""" + return [ + column + for column in columns + if not _is_repeated_entry_column(column) + and not _is_retired_annotation_column(column) + and not any( + marker in column.casefold() for marker in RETIRED_ENRICHMENT_MARKERS + ) + ] + + +def _raw_annotation_columns_to_keep(columns: Iterable[str]) -> list[str]: + """Return working ligand fields, excluding recomputed aggregates.""" + return [ + column + for column in columns + if not _is_repeated_entry_column(column) + and column != "ligand__members" + and not any( + marker in column.casefold() for marker in RETIRED_ENRICHMENT_MARKERS + ) + and column not in AGGREGATED_COLUMNS + ] + + +MANIFEST_SCHEMA = pa.schema( + [ + ("pdb_id", pa.string()), + ("code", pa.string()), + ("annotation_path", pa.string()), + ("chain_path", pa.string()), + ("biounit_chain_path", pa.string()), + ("metadata_path", pa.string()), + ("interface_path", pa.string()), + ("source_path", pa.string()), + ("ligand_path", pa.string()), + ("annotation_size", pa.int64()), + ("annotation_mtime_ns", pa.int64()), + ("chain_size", pa.int64()), + ("chain_mtime_ns", pa.int64()), + ("biounit_chain_size", pa.int64()), + ("biounit_chain_mtime_ns", pa.int64()), + ("metadata_size", pa.int64()), + ("metadata_mtime_ns", pa.int64()), + ("interface_size", pa.int64()), + ("interface_mtime_ns", pa.int64()), + ("source_size", pa.int64()), + ("source_mtime_ns", pa.int64()), + ("ligand_size", pa.int64()), + ("ligand_mtime_ns", pa.int64()), + ("interface_min_residues", pa.int64()), + ("ligand_contacts_computed", pa.bool_()), + ("protein_contacts_computed", pa.bool_()), + ] +) + +ENTRY_CHAIN_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("chain_asym_id", pa.string()), + ("chain_auth_id", pa.string()), + ("chain_entity_id", pa.string()), + ("chain_type", pa.string()), + ("chain_receptor_type", pa.string()), + ("chain_sequence", pa.string()), + ("chain_sequence_noncanonical", pa.string()), + ("chain_modified_residues", pa.list_(pa.string())), + ("chain_length", pa.int64()), + ("chain_num_unresolved_residues", pa.int64()), + ("chain_is_holo", pa.bool_()), + ("chain_is_ligand_like", pa.bool_()), + ("chain_uniprot_ids", pa.list_(pa.string())), + ] +) + +BIOUNIT_CHAIN_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("biounit_id", pa.string()), + ("chain_instance", pa.string()), + ("chain_asym_id", pa.string()), + ("chain_role", pa.string()), + ("chain_num_contacting_ions", pa.int64()), + ("chain_num_contacting_artifacts", pa.int64()), + ("chain_num_contacting_other_ligands", pa.int64()), + ("chain_num_contacting_proteins", pa.int64()), + ] +) + +ENTRY_SOURCE_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("source_mmcif_major_revision", pa.int64()), + ("source_mmcif_minor_revision", pa.int64()), + ] +) + +SIDECAR_SCHEMAS = { + "entry_chains": ENTRY_CHAIN_SCHEMA, + "entry_biounit_chains": BIOUNIT_CHAIN_SCHEMA, + "interfaces": INTERFACE_ANNOTATION_SCHEMA, + "entry_sources": ENTRY_SOURCE_SCHEMA, +} + +ENTRY_TABLES = { + "annotation": ("annotation_table.parquet", "entry_pdb_id, system_id, ligand_id"), + "system_validation": ("system_validation.parquet", "system_id"), + "entry_chains": ("entry_chains.parquet", "entry_pdb_id, chain_asym_id"), + "entry_biounit_chains": ( + "entry_biounit_chains.parquet", + "entry_pdb_id, biounit_id, chain_instance", + ), + "entry_metadata": ("entry_metadata.parquet", "entry_pdb_id"), + "interfaces": ("interface_annotation_table.parquet", "entry_pdb_id, system_id"), + "entry_sources": ("entry_sources.parquet", "entry_pdb_id"), +} + + +def entry_table_paths(data_dir: Path) -> dict[str, Path]: + """Return the seven collated entry tables used by builds, repairs, and updates.""" + return { + name: data_dir / "index" / filename + for name, (filename, _) in ENTRY_TABLES.items() + } + + +def staging_dir(data_dir: Path) -> Path: + """Return the private collation workspace under the release directory.""" + return data_dir.resolve() / STAGING_RELATIVE + + +def manifest_path(data_dir: Path) -> Path: + return staging_dir(data_dir) / MANIFEST_NAME + + +def plan_path(data_dir: Path) -> Path: + return staging_dir(data_dir) / PLAN_NAME + + +def plan_build_path(data_dir: Path) -> Path: + """Return the generation marker for distributed plan inventory.""" + return staging_dir(data_dir) / PLAN_BUILD_NAME + + +def plan_inventory_dir(data_dir: Path, generation: str) -> Path: + """Return the private per-code inventory directory for one generation.""" + return staging_dir(data_dir) / PLAN_INVENTORY_DIRECTORY / generation + + +def _temporary_path(path: Path) -> Path: + return path.with_name(f".{path.name}.{os.getpid()}.{uuid4().hex}.tmp") + + +def _write_table_atomic( + table: pa.Table, + path: Path, + *, + row_group_size: int = 100_000, +) -> None: + path.parent.mkdir(parents=True, exist_ok=True) + temporary = _temporary_path(path) + try: + pq.write_table( + table, + temporary, + compression="zstd", + row_group_size=row_group_size, + ) + temporary.replace(path) + finally: + temporary.unlink(missing_ok=True) + + +def _stat_values(path: Path, prefix: str) -> dict[str, int]: + stat = path.stat() + return { + f"{prefix}_size": stat.st_size, + f"{prefix}_mtime_ns": stat.st_mtime_ns, + } + + +def _row_signature(rows: Sequence[dict[str, Any]]) -> str: + digest = hashlib.sha256() + for row in sorted(rows, key=lambda item: str(item["pdb_id"])): + digest.update( + json.dumps(row, sort_keys=True, separators=(",", ":")).encode("utf-8") + ) + digest.update(b"\n") + return digest.hexdigest() + + +def _contact_columns_were_computed(path: Path, columns: set[str]) -> bool: + """Check whether one complete contact group is present in a sidecar.""" + available = columns.intersection(pq.read_schema(path).names) + if not available: + return False + if available != columns: + raise ValueError(f"incomplete biological-assembly contact columns in {path}") + table = pq.read_table(path, columns=sorted(columns)) + if any( + value is None or value < 0 + for column in table.column_names + for value in table[column].to_pylist() + ): + raise ValueError(f"invalid biological-assembly contact counts in {path}") + return True + + +def _entry_manifest_row(data_dir: Path, entry_dir: Path) -> dict[str, Any]: + pdb_id = entry_dir.name.lower() + if re.fullmatch(r"[0-9][a-z0-9]{3}", pdb_id) is None: + raise ValueError(f"invalid raw-entry directory: {entry_dir}") + code = pdb_id[1:3] + if entry_dir.parent.name.lower() != code: + raise ValueError(f"raw-entry shard does not match PDB ID: {entry_dir}") + annotation_path = entry_dir.parent / f"{pdb_id}.parquet" + ligand_path = data_dir / "ligands" / f"{pdb_id}.parquet" + paths = { + "annotation": annotation_path, + "chain": entry_dir / "entry_chains.parquet", + "biounit_chain": entry_dir / "entry_biounit_chains.parquet", + "metadata": entry_dir / "entry_metadata.parquet", + "interface": entry_dir / "interfaces.parquet", + "source": entry_dir / "entry_source.parquet", + "ligand": ligand_path, + } + optional = {"annotation", "ligand"} + if annotation_path.is_file() != ligand_path.is_file(): + raise FileNotFoundError( + f"incomplete entry {pdb_id}; ligand outputs disagree: " + f"annotation={annotation_path.is_file()}, ligand={ligand_path.is_file()}" + ) + path_stats: dict[str, os.stat_result] = {} + missing: list[Path] = [] + for name, path in paths.items(): + try: + path_stat = path.stat() + except FileNotFoundError: + if name not in optional: + missing.append(path) + continue + if not stat.S_ISREG(path_stat.st_mode): + if name not in optional: + missing.append(path) + continue + path_stats[name] = path_stat + if missing: + formatted = ", ".join(str(path) for path in missing) + raise FileNotFoundError(f"incomplete entry {pdb_id}; missing: {formatted}") + if annotation_path.is_file(): + if pq.ParquetFile(annotation_path).metadata.num_rows < 1: + raise ValueError(f"ligand annotation is empty for entry {pdb_id}") + else: + if ( + completed_entry_metrics(data_dir, pdb_id) is None + and completed_interface_metrics(data_dir, pdb_id) is None + ): + raise ValueError( + f"sidecar-only entry {pdb_id} has no successful ingest marker" + ) + row: dict[str, Any] = { + "pdb_id": pdb_id, + "code": code, + "interface_min_residues": min_interface_residues_from_schema( + pq.read_schema(paths["interface"]) + ), + "ligand_contacts_computed": _contact_columns_were_computed( + paths["biounit_chain"], BIOUNIT_LIGAND_CONTACT_COLUMNS + ), + "protein_contacts_computed": _contact_columns_were_computed( + paths["biounit_chain"], BIOUNIT_PROTEIN_CONTACT_COLUMNS + ), + **{f"{name}_path": str(path.resolve()) for name, path in paths.items()}, + } + for name in paths: + row[f"{name}_size"] = None + row[f"{name}_mtime_ns"] = None + for name, path_stat in path_stats.items(): + row[f"{name}_size"] = path_stat.st_size + row[f"{name}_mtime_ns"] = path_stat.st_mtime_ns + return row + + +def _raw_entry_codes(data_dir: Path) -> list[str]: + raw_entries = data_dir / "raw_entries" + if not raw_entries.is_dir(): + raise FileNotFoundError(f"missing raw-entry dataset: {raw_entries}") + return sorted( + path.name.lower() + for path in raw_entries.iterdir() + if path.is_dir() and re.fullmatch(r"[a-z0-9]{2}", path.name.lower()) + ) + + +def _raw_entry_code_signatures( + data_dir: Path, codes: Sequence[str] +) -> dict[str, dict[str, int]]: + """Fingerprint code directories without walking their entry children.""" + signatures: dict[str, dict[str, int]] = {} + for code in codes: + stat_result = (data_dir / "raw_entries" / code).stat() + signatures[code] = { + "size": stat_result.st_size, + "mtime_ns": stat_result.st_mtime_ns, + } + return signatures + + +def _entry_dirs_for_code(data_dir: Path, code: str) -> list[Path]: + code_dir = data_dir / "raw_entries" / code + if not code_dir.is_dir(): + return [] + return sorted( + path + for path in code_dir.iterdir() + if path.is_dir() and re.fullmatch(r"[0-9][a-z0-9]{3}", path.name.lower()) + ) + + +def start_collation_plan( + data_dir: Path, *, include_ligand_annotations: bool = True +) -> dict[str, Any]: + """Freeze the code directories for a distributed inventory generation.""" + data_dir = data_dir.resolve() + codes = _raw_entry_codes(data_dir) + if not codes: + raise ValueError(f"no entries found in {data_dir / 'raw_entries'}") + build: dict[str, Any] = { + "version": COLLATION_VERSION, + "status": "inventorying", + "generation": uuid4().hex, + "data_dir": str(data_dir), + "codes": codes, + "code_count": len(codes), + "code_directory_signatures": _raw_entry_code_signatures(data_dir, codes), + "include_ligand_annotations": include_ligand_annotations, + } + plan_inventory_dir(data_dir, str(build["generation"])).mkdir( + parents=True, exist_ok=False + ) + write_json_atomic(plan_build_path(data_dir), build) + return build + + +def _load_plan_build(data_dir: Path) -> dict[str, Any]: + path = plan_build_path(data_dir) + try: + build = cast(dict[str, Any], json.loads(path.read_text())) + except (OSError, TypeError, ValueError, json.JSONDecodeError) as exc: + raise FileNotFoundError( + f"missing or invalid collation plan build: {path}" + ) from exc + if ( + build.get("version") != COLLATION_VERSION + or build.get("status") != "inventorying" + or not isinstance(build.get("generation"), str) + or not isinstance(build.get("codes"), list) + or not isinstance(build.get("code_directory_signatures"), dict) + or not isinstance(build.get("include_ligand_annotations"), bool) + ): + raise ValueError(f"invalid collation plan build: {path}") + return build + + +def inventory_collation_codes( + data_dir: Path, + codes: Sequence[str], + *, + threads: int = 1, +) -> dict[str, Any]: + """Inventory selected two-character shards for one plan generation.""" + if threads < 1: + raise ValueError("planning threads must be positive") + data_dir = data_dir.resolve() + build = _load_plan_build(data_dir) + planned_codes = {str(code) for code in build["codes"]} + normalized_codes = sorted({str(code).lower() for code in codes}) + invalid = [ + code + for code in normalized_codes + if re.fullmatch(r"[a-z0-9]{2}", code) is None or code not in planned_codes + ] + if invalid: + raise ValueError(f"codes are not in the collation plan build: {invalid}") + if not normalized_codes: + raise ValueError("no collation inventory codes selected") + + output_root = plan_inventory_dir(data_dir, str(build["generation"])) + counts: dict[str, int] = {} + signatures: dict[str, str] = {} + with ThreadPoolExecutor(max_workers=threads) as executor: + for code in normalized_codes: + entry_dirs = _entry_dirs_for_code(data_dir, code) + rows = list( + executor.map( + lambda path: _entry_manifest_row(data_dir, path), + entry_dirs, + ) + ) + if len({str(row["pdb_id"]) for row in rows}) != len(rows): + raise ValueError(f"duplicate raw-entry annotations in shard {code}") + _write_table_atomic( + pa.Table.from_pylist(rows, schema=MANIFEST_SCHEMA), + output_root / f"{code}.parquet", + ) + counts[code] = len(rows) + signatures[code] = _row_signature(rows) + return { + "status": "complete", + "generation": build["generation"], + "codes": normalized_codes, + "code_entry_counts": counts, + "code_signatures": signatures, + } + + +def planned_inventory_code_batch( + data_dir: Path, *, batch_index: int, batch_size: int +) -> list[str]: + """Return one fixed-size slice of codes from the active plan build.""" + if batch_index < 0: + raise ValueError("batch_index must be non-negative") + if batch_size < 1: + raise ValueError("batch_size must be positive") + codes = [str(code) for code in _load_plan_build(data_dir)["codes"]] + start = batch_index * batch_size + return codes[start : start + batch_size] + + +def finalize_collation_plan(data_dir: Path) -> dict[str, Any]: + """Merge a complete distributed inventory and publish the frozen plan.""" + data_dir = data_dir.resolve() + build = _load_plan_build(data_dir) + build_codes = [str(code) for code in build["codes"]] + if ( + _raw_entry_codes(data_dir) != build_codes + or _raw_entry_code_signatures(data_dir, build_codes) + != build["code_directory_signatures"] + ): + raise RuntimeError("raw-entry shard directories changed during planning") + + output = manifest_path(data_dir) + output.parent.mkdir(parents=True, exist_ok=True) + temporary = _temporary_path(output) + inventory_root = plan_inventory_dir(data_dir, str(build["generation"])) + writer: Any | None = None + seen: set[str] = set() + code_signatures: dict[str, str] = {} + code_counts: dict[str, int] = {} + interface_min_residues: set[int] = set() + ligand_contact_states: set[bool] = set() + protein_contact_states: set[bool] = set() + total_entries = 0 + try: + writer = pq.ParquetWriter(temporary, MANIFEST_SCHEMA, compression="zstd") + for code in build_codes: + inventory = inventory_root / f"{code}.parquet" + if not inventory.is_file(): + raise FileNotFoundError( + f"collation plan inventory is incomplete for code {code}: " + f"{inventory}" + ) + table = pq.read_table(inventory) + if not table.schema.equals(MANIFEST_SCHEMA): + raise ValueError(f"invalid collation inventory schema: {inventory}") + rows = cast(list[dict[str, Any]], table.to_pylist()) + actual_ids = {str(row["pdb_id"]) for row in rows} + if len(actual_ids) != len(rows) or any( + pdb_id[1:3] != code for pdb_id in actual_ids + ): + raise ValueError( + f"invalid raw-entry membership in inventory shard {code}" + ) + duplicates = sorted(actual_ids.intersection(seen)) + if duplicates: + raise ValueError(f"duplicate raw-entry annotations: {duplicates}") + seen.update(actual_ids) + if not rows: + continue + code_signatures[code] = _row_signature(rows) + code_counts[code] = len(rows) + interface_min_residues.update( + int(row["interface_min_residues"]) for row in rows + ) + ligand_contact_states.update( + bool(row["ligand_contacts_computed"]) for row in rows + ) + protein_contact_states.update( + bool(row["protein_contacts_computed"]) for row in rows + ) + total_entries += len(rows) + writer.write_table(table) + if total_entries == 0: + raise ValueError(f"no entries found in {data_dir / 'raw_entries'}") + if len(interface_min_residues) != 1: + raise ValueError( + "mixed interface.min_interface_residues values in ingest outputs: " + f"{sorted(interface_min_residues)}" + ) + if len(ligand_contact_states) != 1 or len(protein_contact_states) != 1: + raise ValueError( + "mixed biological-assembly contact schemas in ingest outputs" + ) + writer.close() + writer = None + temporary.replace(output) + finally: + if writer is not None: + writer.close() + temporary.unlink(missing_ok=True) + + summary: dict[str, Any] = { + "version": COLLATION_VERSION, + "status": "complete", + "data_dir": str(data_dir), + "manifest": str(output), + "entry_count": total_entries, + "code_count": len(code_signatures), + "codes": sorted(code_signatures), + "code_entry_counts": code_counts, + "code_signatures": code_signatures, + "interface_min_residues": interface_min_residues.pop(), + "ligand_contacts_computed": ligand_contact_states.pop(), + "protein_contacts_computed": protein_contact_states.pop(), + "include_ligand_annotations": bool(build["include_ligand_annotations"]), + } + write_json_atomic(plan_path(data_dir), summary) + write_json_atomic( + plan_build_path(data_dir), + {**build, "status": "complete", "plan": str(plan_path(data_dir))}, + ) + return summary + + +def plan_collation( + data_dir: Path, + *, + threads: int = 1, + include_ligand_annotations: bool = True, +) -> dict[str, Any]: + """Inventory every entry and atomically write a collation plan.""" + build = start_collation_plan( + data_dir, + include_ligand_annotations=include_ligand_annotations, + ) + inventory_collation_codes( + data_dir, + [str(code) for code in build["codes"]], + threads=threads, + ) + return finalize_collation_plan(data_dir) + + +def load_plan(data_dir: Path) -> dict[str, Any]: + """Load a completed plan and verify its manifest is present.""" + path = plan_path(data_dir) + if not path.is_file(): + raise FileNotFoundError(f"missing collation plan: {path}") + plan = cast(dict[str, Any], json.loads(path.read_text())) + if plan.get("status") != "complete" or plan.get("version") != COLLATION_VERSION: + raise ValueError(f"invalid collation plan: {path}") + if int(plan.get("interface_min_residues", 0)) < 1: + raise ValueError(f"invalid interface threshold in collation plan: {path}") + if not isinstance(plan.get("ligand_contacts_computed"), bool) or not isinstance( + plan.get("protein_contacts_computed"), bool + ): + raise ValueError(f"invalid contact state in collation plan: {path}") + if not manifest_path(data_dir).is_file(): + raise FileNotFoundError( + f"missing collation manifest: {manifest_path(data_dir)}" + ) + return plan + + +def _load_manifest_rows(data_dir: Path, code: str) -> list[dict[str, Any]]: + normalized = code.lower() + if re.fullmatch(r"[a-z0-9]{2}", normalized) is None: + raise ValueError(f"invalid two-character code: {code!r}") + table = pq.read_table( + manifest_path(data_dir), + filters=[("code", "=", normalized)], + ) + return cast(list[dict[str, Any]], table.to_pylist()) + + +def _verify_manifest_row(row: dict[str, Any]) -> None: + for prefix in ( + "annotation", + "chain", + "biounit_chain", + "metadata", + "interface", + "source", + "ligand", + ): + path = Path(str(row[f"{prefix}_path"])) + if row[f"{prefix}_size"] is None: + if path.exists(): + raise RuntimeError( + "collation input appeared after planning; rerun the plan " + f"stage: {path}" + ) + continue + try: + values = _stat_values(path, prefix) + except FileNotFoundError as exc: + raise RuntimeError( + f"collation input disappeared after planning: {path}" + ) from exc + if any(values[key] != row[key] for key in values): + raise RuntimeError( + f"collation input changed after planning; rerun the plan stage: {path}" + ) + + +def _verify_manifest_inputs( + rows: Sequence[dict[str, Any]], *, threads: int = 1 +) -> None: + if threads < 1: + raise ValueError("verification threads must be positive") + if threads == 1: + for row in rows: + _verify_manifest_row(row) + return + batch_size = threads * 64 + with ThreadPoolExecutor(max_workers=threads) as executor: + for start in range(0, len(rows), batch_size): + for _ in executor.map( + _verify_manifest_row, rows[start : start + batch_size] + ): + pass + + +def _configure_duckdb( + connection: duckdb.DuckDBPyConnection, + *, + threads: int, + memory_limit: str, + scratch_dir: Path | None, +) -> None: + if threads < 1: + raise ValueError("threads must be positive") + connection.execute(f"SET threads = {threads:d}") + connection.execute("SET preserve_insertion_order = false") + escaped_memory = memory_limit.replace("'", "''") + connection.execute(f"SET memory_limit = '{escaped_memory}'") + if scratch_dir is not None: + scratch_dir.mkdir(parents=True, exist_ok=True) + escaped_scratch = str(scratch_dir.resolve()).replace("'", "''") + connection.execute(f"SET temp_directory = '{escaped_scratch}'") + + +def _fetch_scalar(connection: duckdb.DuckDBPyConnection, query: str) -> Any: + """Execute a query that must return exactly one scalar row.""" + row = connection.execute(query).fetchone() + if row is None: + raise RuntimeError(f"query unexpectedly returned no rows: {query}") + return row[0] + + +def _quote_identifier(value: str) -> str: + return '"' + value.replace('"', '""') + '"' + + +def _copy_query( + connection: duckdb.DuckDBPyConnection, + query: str, + path: Path, + *, + row_group_size: int, +) -> None: + escaped = str(path.resolve()).replace("'", "''") + connection.execute( + f"COPY ({query}) TO '{escaped}' " + f"(FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE {row_group_size:d})" + ) + + +def _merge_parquet_shards( + paths: list[Path], output: Path, schema: pa.Schema, *, row_group_size: int +) -> None: + """Write wide annotations in bounded, useful-sized Parquet row groups.""" + + def write_pending(writer: pq.ParquetWriter, pending: list[pa.Table]) -> None: + if pending: + merged = pa.concat_tables(pending) + writer.write_table(merged, row_group_size=max(row_group_size, len(merged))) + + with pq.ParquetWriter(output, schema, compression="zstd") as writer: + pending: list[pa.Table] = [] + pending_rows = 0 + for path in paths: + table = pq.read_table(path) + columns = [ + ( + table[field.name].cast(field.type, safe=False) + if field.name in table.column_names + else pa.nulls(table.num_rows, type=field.type) + ) + for field in schema + ] + pending.append(pa.Table.from_arrays(columns, schema=schema)) + pending_rows += len(table) + if pending_rows >= row_group_size: + write_pending(writer, pending) + pending.clear() + pending_rows = 0 + write_pending(writer, pending) + + +def _copy_query_atomic( + connection: duckdb.DuckDBPyConnection, + query: str, + path: Path, + *, + row_group_size: int, +) -> None: + path.parent.mkdir(parents=True, exist_ok=True) + temporary = _temporary_path(path) + try: + _copy_query(connection, query, temporary, row_group_size=row_group_size) + temporary.replace(path) + finally: + temporary.unlink(missing_ok=True) + + +def _relation_columns( + connection: duckdb.DuckDBPyConnection, relation: str +) -> list[str]: + rows = connection.execute(f"PRAGMA table_info('{relation}')").fetchall() + return [str(row[1]) for row in rows] + + +def _require_columns( + columns: Iterable[str], required: Iterable[str], label: str +) -> None: + missing = sorted(set(required).difference(columns)) + if missing: + raise ValueError(f"{label} is missing required columns: {missing}") + + +def _build_annotation_view( + connection: duckdb.DuckDBPyConnection, + annotation_paths: Sequence[str], + ligand_paths: Sequence[str], + *, + empty: bool = False, +) -> None: + annotation = connection.read_parquet(list(annotation_paths), union_by_name=True) + ligand = connection.read_parquet(list(ligand_paths), union_by_name=True) + if empty: + annotation = annotation.filter("false") + ligand = ligand.filter("false") + annotation.create_view("raw_annotation", replace=True) + ligand.create_view("raw_ligand_comparability", replace=True) + raw_columns = _relation_columns(connection, "raw_annotation") + required = { + "entry_pdb_id", + "system_biounit_id", + "system_id", + "system_type", + "system_protein_chains_length", + "ligand_id", + "ligand_unique_ccd_code", + "ligand_is_proper", + *(f"ligand_is_{name}" for name in SYSTEM_LIGAND_FLAGS), + } + _require_columns(raw_columns, required, "raw annotation") + system_validation_columns = [ + "system_id", + *(column for column in raw_columns if _is_system_validation_column(column)), + ] + system_validation_select = ", ".join( + _quote_identifier(column) for column in system_validation_columns + ) + connection.execute( + "CREATE OR REPLACE TEMP VIEW distinct_system_validation AS " + f"SELECT DISTINCT {system_validation_select} FROM raw_annotation" + ) + conflicting_system_validation = connection.execute( + "SELECT system_id FROM distinct_system_validation GROUP BY system_id " + "HAVING count(*) > 1 LIMIT 10" + ).fetchall() + if conflicting_system_validation: + raise ValueError( + f"conflicting system validation rows: {conflicting_system_validation}" + ) + connection.execute( + "CREATE OR REPLACE TEMP VIEW collated_system_validation AS " + "SELECT * FROM distinct_system_validation" + ) + retained = _raw_annotation_columns_to_keep(raw_columns) + selected = ", ".join(_quote_identifier(column) for column in retained) + connection.execute( + f"CREATE OR REPLACE TEMP VIEW base_annotation AS SELECT {selected} " + "FROM raw_annotation" + ) + comparability_columns = _relation_columns(connection, "raw_ligand_comparability") + _require_columns( + comparability_columns, + {"ligand_id", "ligand_is_shape_comparable"}, + "ligand shape-comparability", + ) + conflicts = connection.execute( + "SELECT ligand_id FROM raw_ligand_comparability GROUP BY ligand_id " + "HAVING count(DISTINCT ligand_is_shape_comparable) > 1 LIMIT 10" + ).fetchall() + if conflicts: + raise ValueError(f"conflicting shape-comparability values: {conflicts}") + connection.execute( + "CREATE OR REPLACE TEMP VIEW ligand_comparability AS " + "SELECT ligand_id, bool_or(ligand_is_shape_comparable) " + "AS ligand_is_shape_comparable FROM raw_ligand_comparability GROUP BY ligand_id" + ) + missing_comparabilities = _fetch_scalar( + connection, + "SELECT count(*) FROM base_annotation AS b " + "LEFT JOIN ligand_comparability AS a USING (ligand_id) " + "WHERE b.system_type = 'holo' AND coalesce(b.ligand_is_proper, false) " + "AND a.ligand_id IS NULL", + ) + if missing_comparabilities: + raise ValueError( + f"{missing_comparabilities} proper holo rows lack shape-comparability annotations" + ) + + connection.execute( + "CREATE OR REPLACE TEMP VIEW biounit_aggregate AS " + "SELECT entry_pdb_id, system_biounit_id, " + "count(system_id)::BIGINT AS biounit_num_ligands, " + "count(DISTINCT ligand_unique_ccd_code)::BIGINT " + "AS biounit_num_unique_ccd_codes, " + "sum(CASE WHEN coalesce(ligand_is_proper, false) THEN 1 ELSE 0 END)::BIGINT " + "AS biounit_num_proper_ligands " + "FROM base_annotation GROUP BY entry_pdb_id, system_biounit_id" + ) + flag_sql = ", ".join( + f"bool_or(ligand_is_{name}) AS system_ligand_has_{name}" + for name in SYSTEM_LIGAND_FLAGS + ) + connection.execute( + "CREATE OR REPLACE TEMP VIEW system_aggregate AS " + f"SELECT system_id, {flag_sql}, " + "string_agg(DISTINCT ligand_unique_ccd_code, '-' " + "ORDER BY ligand_unique_ccd_code) AS system_unique_ccd_codes " + "FROM base_annotation GROUP BY system_id" + ) + connection.execute( + "CREATE OR REPLACE TEMP VIEW proper_system_aggregate AS " + "SELECT system_id, string_agg(DISTINCT ligand_unique_ccd_code, '-' " + "ORDER BY ligand_unique_ccd_code) AS system_proper_unique_ccd_codes " + "FROM base_annotation WHERE coalesce(ligand_is_proper, false) " + "GROUP BY system_id" + ) + published_retained = _annotation_columns_to_publish(retained) + raw_select = ", ".join( + f"b.{_quote_identifier(column)}" for column in published_retained + ) + flag_select = ", ".join( + f"s.system_ligand_has_{name}" for name in SYSTEM_LIGAND_FLAGS + ) + connection.execute( + "CREATE OR REPLACE TEMP VIEW collated_annotation AS SELECT " + f"{raw_select}, u.biounit_num_ligands, " + "u.biounit_num_unique_ccd_codes, u.biounit_num_proper_ligands, " + f"{flag_select}, list_sum(b.system_protein_chains_length)::BIGINT " + "AS system_protein_chains_total_length, s.system_unique_ccd_codes, " + "p.system_proper_unique_ccd_codes, " + "CASE WHEN b.system_type = 'holo' AND coalesce(b.ligand_is_proper, false) " + "THEN a.ligand_is_shape_comparable ELSE false END " + "AS ligand_is_shape_comparable FROM base_annotation AS b " + "JOIN biounit_aggregate AS u USING (entry_pdb_id, system_biounit_id) " + "JOIN system_aggregate AS s USING (system_id) " + "LEFT JOIN proper_system_aggregate AS p USING (system_id) " + "LEFT JOIN ligand_comparability AS a USING (ligand_id)" + ) + + +def _normalize_arrow_table( + table: pa.Table, + path: Path, + schema: pa.Schema, + *, + optional_columns: set[str] | frozenset[str] = frozenset(), +) -> pa.Table: + if table.num_rows: + missing = sorted( + set(schema.names).difference(table.column_names, optional_columns) + ) + else: + missing = [] + if missing: + raise ValueError(f"{path} is missing sidecar columns: {missing}") + arrays = [] + for field in schema: + if field.name in table.column_names: + column = table[field.name].combine_chunks().cast(field.type, safe=False) + else: + column = pa.nulls(table.num_rows, type=field.type) + arrays.append(column) + return pa.Table.from_arrays(arrays, schema=schema) + + +def _normalize_table( + path: Path, + schema: pa.Schema, + *, + optional_columns: set[str] | frozenset[str] = frozenset(), +) -> pa.Table: + return _normalize_arrow_table( + pq.read_table(path), path, schema, optional_columns=optional_columns + ) + + +def _collate_sidecars( + paths: Sequence[Path], + output: Path, + schema: pa.Schema, + *, + sort_columns: Sequence[str], + row_group_size: int, + optional_columns: set[str] | frozenset[str] = frozenset(), +) -> None: + tables = [ + _normalize_table(path, schema, optional_columns=optional_columns) + for path in paths + ] + table = ( + pa.concat_tables(tables) if tables else pa.Table.from_batches([], schema=schema) + ) + if table.num_rows: + table = table.sort_by([(column, "ascending") for column in sort_columns]) + _write_table_atomic(table, output, row_group_size=row_group_size) + + +def _collate_entry_metadata( + paths: Sequence[Path], + output: Path, + *, + row_group_size: int, +) -> None: + """Collate entry metadata with one consistent column set.""" + tables = [] + for path in paths: + table = pq.read_table(path) + column = "entry_failed_assembly_ids" + if column in table.column_names: + table = table.set_column( + table.schema.get_field_index(column), + column, + table[column].cast(pa.list_(pa.string())), + ) + tables.append(table) + if not tables: + raise ValueError("cannot collate an empty entry-metadata shard") + columns = set(tables[0].column_names) + if any(set(table.column_names) != columns for table in tables[1:]): + raise ValueError("entry metadata sidecars have inconsistent columns") + table = pa.concat_tables(tables, promote_options="default") + if "entry_pdb_id" not in table.column_names: + raise ValueError("entry metadata is missing entry_pdb_id") + # A wholly unknown depositor flag must stay boolean: DuckDB otherwise + # reads the Parquet null type as INTEGER and widens it during weekly joins. + flag = "entry_has_ligand_of_interest" + if flag in table.column_names: + table = table.set_column( + table.schema.get_field_index(flag), flag, table[flag].cast(pa.bool_()) + ) + table = table.sort_by([("entry_pdb_id", "ascending")]) + _write_table_atomic(table, output, row_group_size=row_group_size) + + +def _shard_paths(data_dir: Path, code: str) -> dict[str, Path]: + root = staging_dir(data_dir) + return { + "annotation": root / "annotations" / f"{code}.parquet", + "system_validation": root / "system_validation" / f"{code}.parquet", + "entry_chains": root / "entry_chains" / f"{code}.parquet", + "entry_biounit_chains": root / "entry_biounit_chains" / f"{code}.parquet", + "entry_metadata": root / "entry_metadata" / f"{code}.parquet", + "interfaces": root / "interfaces" / f"{code}.parquet", + "entry_sources": root / "entry_sources" / f"{code}.parquet", + "metrics": root / "shards" / f"{code}.json", + } + + +def _shard_output_names(plan: dict[str, Any]) -> tuple[str, ...]: + names = ( + "entry_chains", + "entry_biounit_chains", + "entry_metadata", + "interfaces", + "entry_sources", + ) + if bool(plan.get("include_ligand_annotations", True)): + return ("annotation", "system_validation", *names) + return names + + +def _uncomputed_contact_columns(plan: dict[str, Any]) -> set[str]: + columns: set[str] = set() + if not plan["ligand_contacts_computed"]: + columns.update(BIOUNIT_LIGAND_CONTACT_COLUMNS) + if not plan["protein_contacts_computed"]: + columns.update(BIOUNIT_PROTEIN_CONTACT_COLUMNS) + return columns + + +def _completed_shard( + paths: dict[str, Path], + *, + signature: str, + output_names: Sequence[str], + include_ligand_annotations: bool, +) -> dict[str, Any] | None: + metrics_path = paths["metrics"] + if not metrics_path.is_file(): + return None + try: + metrics = cast(dict[str, Any], json.loads(metrics_path.read_text())) + except (OSError, json.JSONDecodeError): + return None + outputs = [paths[name] for name in output_names] + if ( + metrics.get("status") == "complete" + and metrics.get("version") == COLLATION_VERSION + and metrics.get("signature") == signature + and bool(metrics.get("include_ligand_annotations", True)) + == include_ligand_annotations + and all(path.is_file() for path in outputs) + ): + return metrics + return None + + +def collate_shard( + data_dir: Path, + code: str, + *, + force: bool = False, + threads: int = 1, + memory_limit: str = "8GB", + scratch_dir: Path | None = None, + row_group_size: int = 100_000, +) -> dict[str, Any]: + """Collate one two-character shard with bounded memory and atomic writes.""" + data_dir = data_dir.resolve() + plan = load_plan(data_dir) + normalized = code.lower() + if normalized not in plan["code_signatures"]: + raise KeyError(f"two-character code is not in collation plan: {normalized}") + rows = _load_manifest_rows(data_dir, normalized) + signature = _row_signature(rows) + if signature != plan["code_signatures"][normalized]: + raise RuntimeError(f"manifest signature mismatch for shard {normalized}") + _verify_manifest_inputs(rows, threads=threads) + paths = _shard_paths(data_dir, normalized) + include_ligand_annotations = bool(plan.get("include_ligand_annotations", True)) + output_names = _shard_output_names(plan) + if not force and ( + completed := _completed_shard( + paths, + signature=signature, + output_names=output_names, + include_ligand_annotations=include_ligand_annotations, + ) + ): + return completed + metrics: dict[str, Any] = { + "version": COLLATION_VERSION, + "status": "running", + "code": normalized, + "signature": signature, + "entry_count": len(rows), + "include_ligand_annotations": include_ligand_annotations, + "outputs": {name: str(paths[name]) for name in output_names}, + } + try: + if include_ligand_annotations: + connection = duckdb.connect() + try: + shard_scratch = ( + scratch_dir / normalized if scratch_dir is not None else None + ) + _configure_duckdb( + connection, + threads=threads, + memory_limit=memory_limit, + scratch_dir=shard_scratch, + ) + ligand_rows = [ + row for row in rows if row["annotation_size"] is not None + ] + if ligand_rows: + schema_rows = ligand_rows + empty_annotation = False + else: + schema_rows = [ + row + for row in cast( + list[dict[str, Any]], + pq.read_table(manifest_path(data_dir)).to_pylist(), + ) + if row["annotation_size"] is not None + ][:1] + if not schema_rows: + raise ValueError( + "interface collation requires at least one " + "ligand-bearing entry to define the ligand " + "annotation schema" + ) + empty_annotation = True + _build_annotation_view( + connection, + [str(row["annotation_path"]) for row in schema_rows], + [str(row["ligand_path"]) for row in schema_rows], + empty=empty_annotation, + ) + _copy_query_atomic( + connection, + "SELECT * FROM collated_annotation " + "ORDER BY entry_pdb_id, system_id, ligand_id", + paths["annotation"], + row_group_size=row_group_size, + ) + _copy_query_atomic( + connection, + "SELECT * FROM collated_system_validation ORDER BY system_id", + paths["system_validation"], + row_group_size=row_group_size, + ) + finally: + connection.close() + _collate_sidecars( + [Path(str(row["chain_path"])) for row in rows], + paths["entry_chains"], + ENTRY_CHAIN_SCHEMA, + sort_columns=("entry_pdb_id", "chain_asym_id"), + row_group_size=row_group_size, + ) + _collate_entry_metadata( + [Path(str(row["metadata_path"])) for row in rows], + paths["entry_metadata"], + row_group_size=row_group_size, + ) + _collate_sidecars( + [Path(str(row["interface_path"])) for row in rows], + paths["interfaces"], + INTERFACE_ANNOTATION_SCHEMA, + sort_columns=("entry_pdb_id", "system_id"), + row_group_size=row_group_size, + ) + _collate_sidecars( + [Path(str(row["biounit_chain_path"])) for row in rows], + paths["entry_biounit_chains"], + BIOUNIT_CHAIN_SCHEMA, + sort_columns=("entry_pdb_id", "biounit_id", "chain_instance"), + row_group_size=row_group_size, + optional_columns=_uncomputed_contact_columns(plan), + ) + _collate_sidecars( + [Path(str(row["source_path"])) for row in rows], + paths["entry_sources"], + ENTRY_SOURCE_SCHEMA, + sort_columns=("entry_pdb_id",), + row_group_size=row_group_size, + ) + metrics["counts"] = { + name: pq.ParquetFile(paths[name]).metadata.num_rows for name in output_names + } + metrics["status"] = "complete" + except BaseException as exc: + metrics["status"] = "failed" + metrics["error"] = repr(exc) + metrics["traceback"] = traceback.format_exc() + raise + finally: + write_json_atomic(paths["metrics"], metrics) + return metrics + + +def _load_completed_shards( + data_dir: Path, plan: dict[str, Any] +) -> tuple[dict[str, list[Path]], dict[str, int]]: + manifest_rows = cast( + list[dict[str, Any]], + pq.read_table(manifest_path(data_dir)).to_pylist(), + ) + rows_by_code: dict[str, list[dict[str, Any]]] = {} + for row in manifest_rows: + rows_by_code.setdefault(str(row["code"]), []).append(row) + planned_codes = [str(code) for code in plan["codes"]] + if set(rows_by_code) != set(planned_codes): + raise RuntimeError("collation manifest codes differ from the completed plan") + for code in planned_codes: + rows = rows_by_code[code] + if len(rows) != int(plan["code_entry_counts"][code]): + raise RuntimeError(f"collation manifest row count changed for shard {code}") + signature = _row_signature(rows) + if signature != str(plan["code_signatures"][code]): + raise RuntimeError(f"collation manifest signature changed for shard {code}") + + # Each shard verifies its raw inputs against the frozen manifest before it + # writes its outputs. Those completed shard outputs are the immutable + # snapshot consumed below; rescanning every raw sidecar here would repeat + # the expensive NFS work that distributed collation is intended to avoid. + # Changes to raw entries after a shard completes belong to a new plan. + + output_names = _shard_output_names(plan) + include_ligand_annotations = bool(plan.get("include_ligand_annotations", True)) + files: dict[str, list[Path]] = {name: [] for name in output_names} + expected_counts = {name: 0 for name in files} + for code in planned_codes: + rows = rows_by_code[code] + signature = _row_signature(rows) + paths = _shard_paths(data_dir, code) + metrics = _completed_shard( + paths, + signature=signature, + output_names=output_names, + include_ligand_annotations=include_ligand_annotations, + ) + if metrics is None: + raise RuntimeError(f"collation shard is incomplete or stale: {code}") + for name in files: + files[name].append(paths[name]) + expected_counts[name] += int(metrics["counts"][name]) + return files, expected_counts + + +def _install_final_tables_fail_closed( + temporary_paths: dict[str, Path], + final_paths: dict[str, Path], + marker_path: Path, + *, + preserve_annotation: bool = False, +) -> None: + """Install validated tables while making partial generations unreadable.""" + marker_path.unlink(missing_ok=True) + if not preserve_annotation: + final_paths["annotation"].unlink(missing_ok=True) + final_paths["system_validation"].unlink(missing_ok=True) + try: + for name in ( + "entry_chains", + "entry_biounit_chains", + "entry_metadata", + "interfaces", + "entry_sources", + ): + temporary_paths[name].replace(final_paths[name]) + if not preserve_annotation: + temporary_paths["system_validation"].replace( + final_paths["system_validation"] + ) + temporary_paths["annotation"].replace(final_paths["annotation"]) + except BaseException: + if not preserve_annotation: + final_paths["annotation"].unlink(missing_ok=True) + final_paths["system_validation"].unlink(missing_ok=True) + raise + + +def _validate_final_tables( + paths: dict[str, Path], + *, + expected_counts: dict[str, int], + min_interface_residues: int, + ligand_contacts_computed: bool = True, + protein_contacts_computed: bool = True, + threads: int, + memory_limit: str, + scratch_dir: Path | None, +) -> dict[str, Any]: + if min_interface_residues < 1: + raise ValueError("minimum interface residues must be positive") + connection = duckdb.connect() + try: + _configure_duckdb( + connection, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + for name, path in paths.items(): + connection.read_parquet(str(path)).create_view(name, replace=True) + actual_counts = { + name: int(_fetch_scalar(connection, f"SELECT count(*) FROM {name}")) + for name in paths + } + if actual_counts != expected_counts: + raise ValueError( + f"final collation row counts differ: {actual_counts} != {expected_counts}" + ) + duplicate_queries = { + "annotation": ( + "SELECT count(*) FROM (SELECT system_id, ligand_id FROM annotation " + "GROUP BY system_id, ligand_id HAVING count(*) > 1)" + ), + "system_validation": ( + "SELECT count(*) FROM (SELECT system_id FROM system_validation " + "GROUP BY system_id HAVING count(*) > 1)" + ), + "entry_chains": ( + "SELECT count(*) FROM (SELECT entry_pdb_id, chain_asym_id " + "FROM entry_chains GROUP BY entry_pdb_id, chain_asym_id " + "HAVING count(*) > 1)" + ), + "entry_biounit_chains": ( + "SELECT count(*) FROM (SELECT entry_pdb_id, biounit_id, " + "chain_instance FROM entry_biounit_chains GROUP BY entry_pdb_id, " + "biounit_id, chain_instance HAVING count(*) > 1)" + ), + "entry_metadata": ( + "SELECT count(*) FROM (SELECT entry_pdb_id FROM entry_metadata " + "GROUP BY entry_pdb_id HAVING count(*) > 1)" + ), + "interfaces": ( + "SELECT count(*) FROM (SELECT system_id FROM interfaces " + "GROUP BY system_id HAVING count(*) > 1)" + ), + "entry_sources": ( + "SELECT count(*) FROM (SELECT entry_pdb_id FROM entry_sources " + "GROUP BY entry_pdb_id HAVING count(*) > 1)" + ), + } + duplicates = { + name: int(_fetch_scalar(connection, query)) + for name, query in duplicate_queries.items() + } + if any(duplicates.values()): + raise ValueError(f"duplicate keys in final collation: {duplicates}") + invalid_chain_metadata = { + "missing_sequences": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_chains " + "WHERE chain_sequence IS NULL OR length(trim(chain_sequence)) = 0", + ) + ), + "sequence_length_mismatch": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_chains " + "WHERE length(chain_sequence) != chain_length", + ) + ), + "nonpositive_lengths": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_chains " + "WHERE chain_length IS NULL OR chain_length <= 0", + ) + ), + "negative_unresolved": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_chains WHERE " + "chain_num_unresolved_residues IS NULL OR " + "chain_num_unresolved_residues < 0", + ) + ), + "unresolved_exceeds_length": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_chains WHERE " + "chain_num_unresolved_residues > chain_length", + ) + ), + } + if any(invalid_chain_metadata.values()): + raise ValueError( + f"invalid entry-chain sequence metadata: {invalid_chain_metadata}" + ) + required_contact_columns: set[str] = set() + if ligand_contacts_computed: + required_contact_columns.update(BIOUNIT_LIGAND_CONTACT_COLUMNS) + if protein_contacts_computed: + required_contact_columns.update(BIOUNIT_PROTEIN_CONTACT_COLUMNS) + invalid_contact_checks = [ + *(f"{column} < 0" for column in BIOUNIT_CONTACT_COLUMNS), + *(f"{column} IS NULL" for column in required_contact_columns), + ] + invalid_biounit_contacts = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_biounit_chains WHERE " + + " OR ".join(sorted(invalid_contact_checks)), + ) + ) + if invalid_biounit_contacts: + raise ValueError( + "invalid biological-assembly contact counts: " + f"{invalid_biounit_contacts} rows" + ) + uncomputed_contact_columns = BIOUNIT_CONTACT_COLUMNS.difference( + required_contact_columns + ) + unexpected_biounit_contacts = ( + int( + _fetch_scalar( + connection, + "SELECT count(*) FROM entry_biounit_chains WHERE " + + " OR ".join( + sorted( + f"{column} IS NOT NULL" + for column in uncomputed_contact_columns + ) + ), + ) + ) + if uncomputed_contact_columns + else 0 + ) + if unexpected_biounit_contacts: + raise ValueError( + "unexpected biological-assembly contact counts: " + f"{unexpected_biounit_contacts} rows" + ) + invalid_interfaces = { + "system_id": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM interfaces WHERE system_id != " + "entry_pdb_id || '__' || system_biounit_id || '__' || " + "interface_chain_1 || '--' || interface_chain_2", + ) + ), + "same_chain": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM interfaces WHERE " + "interface_chain_1 >= interface_chain_2", + ) + ), + "short_side": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM interfaces WHERE " + "len(interface_chain_1_residue_numbers) < " + f"{min_interface_residues} OR " + "len(interface_chain_2_residue_numbers) < " + f"{min_interface_residues}", + ) + ), + "mapping_length": int( + _fetch_scalar( + connection, + "SELECT count(*) FROM interfaces WHERE " + "len(interface_chain_1_residue_numbers) != " + "len(interface_chain_1_residue_indices) OR " + "len(interface_chain_2_residue_numbers) != " + "len(interface_chain_2_residue_indices)", + ) + ), + } + if any(invalid_interfaces.values()): + raise ValueError(f"invalid protein interfaces: {invalid_interfaces}") + annotation_columns = _relation_columns(connection, "annotation") + repeated_entry_columns = sorted( + column for column in annotation_columns if _is_repeated_entry_column(column) + ) + if repeated_entry_columns: + raise ValueError( + "entry metadata columns remain in ligand annotation: " + f"{repeated_entry_columns}" + ) + retired = sorted( + column + for column in annotation_columns + if _is_retired_annotation_column(column) + or any(marker in column.casefold() for marker in RETIRED_ENRICHMENT_MARKERS) + ) + if retired: + raise ValueError(f"retired annotation columns remain: {retired}") + _require_columns( + annotation_columns, + AGGREGATED_COLUMNS, + "collated annotation", + ) + orphan_sources = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT DISTINCT a.entry_pdb_id FROM annotation a " + "ANTI JOIN entry_sources s USING (entry_pdb_id))", + ) + ) + orphan_system_validation = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT DISTINCT system_id FROM annotation " + "ANTI JOIN system_validation USING (system_id))", + ) + ) + orphan_chains = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT DISTINCT a.entry_pdb_id FROM annotation a " + "ANTI JOIN entry_chains c USING (entry_pdb_id))", + ) + ) + orphan_biounits = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT DISTINCT entry_pdb_id, " + "system_biounit_id AS biounit_id FROM annotation) a ANTI JOIN " + "(SELECT DISTINCT entry_pdb_id, biounit_id FROM entry_biounit_chains) b " + "USING (entry_pdb_id, biounit_id)", + ) + ) + orphan_metadata = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT entry_pdb_id FROM entry_sources " + "ANTI JOIN entry_metadata USING (entry_pdb_id))", + ) + ) + orphan_interface_instances = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (" + "SELECT i.system_id FROM interfaces i LEFT JOIN " + "entry_biounit_chains b1 ON b1.entry_pdb_id = i.entry_pdb_id " + "AND b1.biounit_id = i.system_biounit_id " + "AND b1.chain_instance = i.interface_chain_1 LEFT JOIN " + "entry_biounit_chains b2 ON b2.entry_pdb_id = i.entry_pdb_id " + "AND b2.biounit_id = i.system_biounit_id " + "AND b2.chain_instance = i.interface_chain_2 " + "WHERE b1.chain_instance IS NULL OR b2.chain_instance IS NULL)", + ) + ) + orphan_interface_chains = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (" + "SELECT i.system_id FROM interfaces i LEFT JOIN entry_chains c1 " + "ON c1.entry_pdb_id = i.entry_pdb_id AND c1.chain_asym_id = " + "split_part(i.interface_chain_1, '.', 2) LEFT JOIN entry_chains c2 " + "ON c2.entry_pdb_id = i.entry_pdb_id AND c2.chain_asym_id = " + "split_part(i.interface_chain_2, '.', 2) WHERE " + "c1.chain_asym_id IS NULL OR c2.chain_asym_id IS NULL OR " + "c1.chain_receptor_type != 'protein' OR " + "c2.chain_receptor_type != 'protein')", + ) + ) + if ( + orphan_sources + or orphan_system_validation + or orphan_chains + or orphan_biounits + or orphan_metadata + or orphan_interface_instances + or orphan_interface_chains + ): + raise ValueError( + "referential-integrity failures: " + f"sources={orphan_sources}, " + f"system_validation={orphan_system_validation}, " + f"chains={orphan_chains}, " + f"biounits={orphan_biounits}, metadata={orphan_metadata}, " + f"interface_instances={orphan_interface_instances}, " + f"interface_chains={orphan_interface_chains}" + ) + missing_comparabilities = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM annotation WHERE system_type = 'holo' " + "AND coalesce(ligand_is_proper, false) " + "AND ligand_is_shape_comparable IS NULL", + ) + ) + invalid_nonproper_comparabilities = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM annotation WHERE NOT (system_type = 'holo' " + "AND coalesce(ligand_is_proper, false)) " + "AND coalesce(ligand_is_shape_comparable, false)", + ) + ) + invalid_systems = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM (SELECT system_id FROM annotation " + "GROUP BY system_id HAVING bool_and(coalesce(ligand_is_ion, false) " + "OR coalesce(ligand_is_artifact, false)))", + ) + ) + mismatched_biounits = int( + _fetch_scalar( + connection, + "SELECT count(*) FROM annotation WHERE " + "split_part(ligand_id, '__', 2) IS DISTINCT FROM system_biounit_id " + "OR split_part(system_id, '__', 2) IS DISTINCT FROM system_biounit_id", + ) + ) + if ( + missing_comparabilities + or invalid_nonproper_comparabilities + or invalid_systems + or mismatched_biounits + ): + raise ValueError( + "annotation validation failed: " + f"missing_comparability={missing_comparabilities}, " + f"nonproper_comparability={invalid_nonproper_comparabilities}, " + f"all_ion_or_artifact_systems={invalid_systems}, " + f"mismatched_biounits={mismatched_biounits}" + ) + return { + "row_counts": actual_counts, + "duplicate_key_counts": duplicates, + "entry_count": int( + _fetch_scalar( + connection, + "SELECT count(DISTINCT entry_pdb_id) FROM entry_metadata", + ) + ), + "system_count": int( + _fetch_scalar( + connection, "SELECT count(DISTINCT system_id) FROM annotation" + ) + ), + "ligand_count": int( + _fetch_scalar( + connection, "SELECT count(DISTINCT ligand_id) FROM annotation" + ) + ), + "interface_count": int( + _fetch_scalar(connection, "SELECT count(*) FROM interfaces") + ), + } + finally: + connection.close() + + +def finalize_collation( + data_dir: Path, + *, + threads: int = 4, + memory_limit: str = "16GB", + scratch_dir: Path | None = None, + row_group_size: int = 100_000, +) -> dict[str, Any]: + """Merge completed shards, validate them, and install final index files.""" + data_dir = data_dir.resolve() + plan = load_plan(data_dir) + include_ligand_annotations = bool(plan.get("include_ligand_annotations", True)) + shard_files, expected_counts = _load_completed_shards(data_dir, plan) + final_paths = entry_table_paths(data_dir) + if not include_ligand_annotations: + required_ligand_tables = [ + final_paths["annotation"], + final_paths["system_validation"], + ] + missing_ligand_tables = [ + path for path in required_ligand_tables if not path.is_file() + ] + if missing_ligand_tables: + raise FileNotFoundError( + "interface-only collation requires installed ligand tables: " + f"{missing_ligand_tables}" + ) + temporary_paths = {name: _temporary_path(final_paths[name]) for name in shard_files} + for path in final_paths.values(): + path.parent.mkdir(parents=True, exist_ok=True) + connection = duckdb.connect() + try: + _configure_duckdb( + connection, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + for name, paths in shard_files.items(): + connection.read_parquet( + [str(path) for path in paths], union_by_name=True + ).create_view(f"sharded_{name}", replace=True) + if name == "annotation": + schema = ( + connection.execute("SELECT * FROM sharded_annotation LIMIT 0") + .to_arrow_table() + .schema + ) + _merge_parquet_shards( + paths, + temporary_paths[name], + schema, + row_group_size=row_group_size, + ) + continue + _copy_query( + connection, + f"SELECT * FROM sharded_{name} ORDER BY {ENTRY_TABLES[name][1]}", + temporary_paths[name], + row_group_size=row_group_size, + ) + finally: + connection.close() + try: + validation_paths = dict(temporary_paths) + if not include_ligand_annotations: + validation_paths["annotation"] = final_paths["annotation"] + validation_paths["system_validation"] = final_paths["system_validation"] + expected_counts["annotation"] = pq.ParquetFile( + final_paths["annotation"] + ).metadata.num_rows + expected_counts["system_validation"] = pq.ParquetFile( + final_paths["system_validation"] + ).metadata.num_rows + validation = _validate_final_tables( + validation_paths, + expected_counts=expected_counts, + min_interface_residues=int(plan["interface_min_residues"]), + ligand_contacts_computed=bool(plan["ligand_contacts_computed"]), + protein_contacts_computed=bool(plan["protein_contacts_computed"]), + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + _install_final_tables_fail_closed( + temporary_paths, + final_paths, + data_dir / "index" / FINAL_MARKER_NAME, + preserve_annotation=not include_ligand_annotations, + ) + finally: + for path in temporary_paths.values(): + path.unlink(missing_ok=True) + report: dict[str, Any] = { + "version": COLLATION_VERSION, + "status": "complete", + "plan": str(plan_path(data_dir)), + "manifest": str(manifest_path(data_dir)), + "code_count": len(plan["codes"]), + "interface_min_residues": int(plan["interface_min_residues"]), + "ligand_contacts_computed": bool(plan["ligand_contacts_computed"]), + "protein_contacts_computed": bool(plan["protein_contacts_computed"]), + "include_ligand_annotations": include_ligand_annotations, + "outputs": {name: str(path) for name, path in final_paths.items()}, + **validation, + } + write_json_atomic(data_dir / "index" / FINAL_MARKER_NAME, report) + return report + + +def _repair_rows_differ( + connection: duckdb.DuckDBPyConnection, name: str, columns: Sequence[str] +) -> bool: + """Compare selected installed entries with their replacement rows.""" + installed_columns = _relation_columns(connection, f"installed_{name}") + installed_select = ", ".join( + _quote_identifier(column) if column in installed_columns else "NULL" + for column in columns + ) + replacement_select = ", ".join(_quote_identifier(column) for column in columns) + installed = ( + f"SELECT {installed_select} FROM installed_{name} " + "INNER JOIN repaired_entries USING (entry_pdb_id)" + ) + replacement = f"SELECT {replacement_select} FROM replacement_{name}" + return bool( + _fetch_scalar( + connection, + "SELECT count(*) FROM (" + f"({installed} EXCEPT ALL {replacement}) UNION ALL " + f"({replacement} EXCEPT ALL {installed}))", + ) + ) + + +def repair_collation( + data_dir: Path, + pdb_ids: Sequence[str], + *, + threads: int = 4, + memory_limit: str = "16GB", + scratch_dir: Path | None = None, + row_group_size: int = 100_000, +) -> dict[str, Any]: + """Atomically replace selected entries in an existing collated index. + + This is intended for corrections that require re-annotating a bounded set of + entries. Unselected rows are read from the installed index, so release-only + columns are preserved without rebuilding every raw entry. Chain modification + annotations can change; chain identities, sequences, assembly membership, + and source revisions must still match the protein scoring inputs. + """ + data_dir = data_dir.resolve() + selected = sorted({str(pdb_id).lower() for pdb_id in pdb_ids}) + invalid = [ + pdb_id + for pdb_id in selected + if re.fullmatch(r"[0-9][a-z0-9]{3}", pdb_id) is None + ] + if invalid: + raise ValueError(f"invalid repair PDB IDs: {invalid[:10]}") + if not selected: + raise ValueError("no PDB IDs selected for index repair") + + final_paths = entry_table_paths(data_dir) + missing_final = [path for path in final_paths.values() if not path.is_file()] + if missing_final: + raise FileNotFoundError(f"missing installed index tables: {missing_final}") + + marker_path = data_dir / "index" / FINAL_MARKER_NAME + try: + installed_marker = cast(dict[str, Any], json.loads(marker_path.read_text())) + installed_interface_min_residues = int( + installed_marker["interface_min_residues"] + ) + ligand_contacts_computed = installed_marker["ligand_contacts_computed"] + protein_contacts_computed = installed_marker["protein_contacts_computed"] + if not isinstance(ligand_contacts_computed, bool) or not isinstance( + protein_contacts_computed, bool + ): + raise TypeError("invalid contact state") + except (OSError, KeyError, TypeError, ValueError, json.JSONDecodeError) as exc: + raise ValueError( + "targeted repair requires a collated interface threshold" + ) from exc + + rows = [ + _entry_manifest_row( + data_dir, + data_dir / "raw_entries" / pdb_id[1:3] / pdb_id, + ) + for pdb_id in selected + ] + if {bool(row["ligand_contacts_computed"]) for row in rows} != { + ligand_contacts_computed + } or {bool(row["protein_contacts_computed"]) for row in rows} != { + protein_contacts_computed + }: + raise ValueError( + "targeted repair contact groups differ from the installed release" + ) + replacement_interface_thresholds = { + int(row["interface_min_residues"]) for row in rows + } + if replacement_interface_thresholds != {installed_interface_min_residues}: + raise ValueError( + "targeted repair interface.min_interface_residues differs from the " + f"installed release: replacement={sorted(replacement_interface_thresholds)}, " + f"installed={installed_interface_min_residues}" + ) + _verify_manifest_inputs(rows, threads=threads) + temporary_paths = { + name: _temporary_path(final_paths[name]) + for name in ( + "annotation", + "system_validation", + "entry_metadata", + "interfaces", + ) + } + replacement_paths = { + name: _temporary_path(path.with_name(f"repair-{path.name}")) + for name, path in final_paths.items() + if name not in {"annotation", "system_validation"} + } + + chain_annotations_changed = False + try: + for name, schema in SIDECAR_SCHEMAS.items(): + source_key = { + "entry_chains": "chain_path", + "entry_biounit_chains": "biounit_chain_path", + "interfaces": "interface_path", + "entry_sources": "source_path", + }[name] + _collate_sidecars( + [Path(str(row[source_key])) for row in rows], + replacement_paths[name], + schema, + sort_columns=tuple(ENTRY_TABLES[name][1].split(", ")), + row_group_size=row_group_size, + optional_columns=( + _uncomputed_contact_columns(installed_marker) + if name == "entry_biounit_chains" + else frozenset() + ), + ) + _collate_entry_metadata( + [Path(str(row["metadata_path"])) for row in rows], + replacement_paths["entry_metadata"], + row_group_size=row_group_size, + ) + + connection = duckdb.connect() + try: + _configure_duckdb( + connection, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + connection.register( + "repaired_entries", pa.table({"entry_pdb_id": selected}) + ) + ligand_rows = [row for row in rows if row["annotation_size"] is not None] + if ligand_rows: + _build_annotation_view( + connection, + [str(row["annotation_path"]) for row in ligand_rows], + [str(row["ligand_path"]) for row in ligand_rows], + ) + connection.read_parquet(str(final_paths["annotation"])).create_view( + "installed_annotation", replace=True + ) + installed_annotation_columns = _annotation_columns_to_publish( + _relation_columns(connection, "installed_annotation") + ) + installed_annotation_select = ", ".join( + f"installed.{_quote_identifier(column)}" + for column in installed_annotation_columns + ) + repaired_annotation = ( + "UNION ALL BY NAME SELECT * FROM collated_annotation" + if ligand_rows + else "" + ) + _copy_query( + connection, + f"SELECT * FROM (SELECT {installed_annotation_select} " + "FROM installed_annotation " + "AS installed ANTI JOIN repaired_entries USING (entry_pdb_id) " + f"{repaired_annotation}) " + "ORDER BY entry_pdb_id, system_id, ligand_id", + temporary_paths["annotation"], + row_group_size=row_group_size, + ) + connection.read_parquet(str(final_paths["system_validation"])).create_view( + "installed_system_validation", replace=True + ) + replacement_system_validation = ( + "UNION ALL BY NAME SELECT * FROM collated_system_validation" + if ligand_rows + else "" + ) + _copy_query( + connection, + "SELECT * FROM (SELECT installed.* FROM " + "installed_system_validation AS installed ANTI JOIN " + "repaired_entries ON split_part(installed.system_id, '__', 1) = " + "repaired_entries.entry_pdb_id " + f"{replacement_system_validation}) ORDER BY system_id", + temporary_paths["system_validation"], + row_group_size=row_group_size, + ) + for name in ( + "entry_chains", + "entry_biounit_chains", + "entry_sources", + ): + connection.read_parquet(str(final_paths[name])).create_view( + f"installed_{name}", replace=True + ) + connection.read_parquet(str(replacement_paths[name])).create_view( + f"replacement_{name}", replace=True + ) + columns = SIDECAR_SCHEMAS[name].names + protected_columns = [ + column + for column in columns + if name != "entry_chains" + or column not in CHAIN_MODIFICATION_COLUMNS + ] + installed_columns = _relation_columns(connection, f"installed_{name}") + if not set(columns).issubset(installed_columns): + raise ValueError( + f"installed {name} does not have the current schema" + ) + if _repair_rows_differ(connection, name, protected_columns): + raise ValueError( + f"targeted repair changed {name}; rebuild the protein " + "scoring inputs and mapped alignments instead" + ) + if name == "entry_chains": + chain_annotations_changed = _repair_rows_differ( + connection, name, columns + ) + replacements = ["entry_metadata", "interfaces"] + if chain_annotations_changed: + temporary_paths["entry_chains"] = _temporary_path( + final_paths["entry_chains"] + ) + replacements.append("entry_chains") + for name in replacements: + connection.read_parquet(str(final_paths[name])).create_view( + f"installed_{name}", replace=True + ) + connection.read_parquet(str(replacement_paths[name])).create_view( + f"replacement_{name}", replace=True + ) + _copy_query( + connection, + f"SELECT * FROM (SELECT installed.* FROM installed_{name} " + "AS installed ANTI JOIN repaired_entries USING (entry_pdb_id) " + f"UNION ALL BY NAME SELECT * FROM replacement_{name}) " + f"ORDER BY {ENTRY_TABLES[name][1]}", + temporary_paths[name], + row_group_size=row_group_size, + ) + finally: + connection.close() + + validation_paths = {**final_paths, **temporary_paths} + expected_counts = { + name: pq.ParquetFile(path).metadata.num_rows + for name, path in validation_paths.items() + } + validation = _validate_final_tables( + validation_paths, + expected_counts=expected_counts, + min_interface_residues=installed_interface_min_residues, + ligand_contacts_computed=ligand_contacts_computed, + protein_contacts_computed=protein_contacts_computed, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + marker = data_dir / "index" / FINAL_MARKER_NAME + marker.unlink(missing_ok=True) + final_paths["annotation"].unlink(missing_ok=True) + for name, path in temporary_paths.items(): + if name != "annotation": + path.replace(final_paths[name]) + temporary_paths["annotation"].replace(final_paths["annotation"]) + finally: + for path in [*temporary_paths.values(), *replacement_paths.values()]: + path.unlink(missing_ok=True) + + report: dict[str, Any] = { + "version": COLLATION_VERSION, + "status": REPAIR_REQUIRED_STATUS, + "mode": "targeted_repair", + "repaired_entry_count": len(selected), + "interface_min_residues": installed_interface_min_residues, + "ligand_contacts_computed": ligand_contacts_computed, + "protein_contacts_computed": protein_contacts_computed, + "repaired_entry_digest": hashlib.sha256( + ("\n".join(selected) + "\n").encode("utf-8") + ).hexdigest(), + "outputs": {name: str(path) for name, path in final_paths.items()}, + "required_downstream_artifacts": [ + "ligand_similarity", + "scores", + "ligand_clusters", + "ligand_sampling", + "interface_scores", + "interface_clusters", + "interface_sampling", + ], + **validation, + } + write_json_atomic(data_dir / "index" / FINAL_MARKER_NAME, report) + return report + + +def finalize_repair_marker(data_dir: Path) -> dict[str, Any] | None: + """Mark a targeted collation repair complete after final index enrichment.""" + marker_path = data_dir / "index" / FINAL_MARKER_NAME + if not marker_path.is_file(): + return None + report = cast(dict[str, Any], json.loads(marker_path.read_text())) + if ( + report.get("mode") != "targeted_repair" + or report.get("status") != REPAIR_REQUIRED_STATUS + ): + return None + report["status"] = "complete" + report["downstream_repair_complete"] = True + write_json_atomic(marker_path, report) + return report + + +def run_collation( + data_dir: Path, + *, + threads: int = 1, + memory_limit: str = "8GB", + scratch_dir: Path | None = None, + row_group_size: int = 100_000, + force: bool = False, + include_ligand_annotations: bool = True, +) -> dict[str, Any]: + """Run all collation phases locally; intended for tests and small releases.""" + plan = plan_collation( + data_dir, threads=threads, include_ligand_annotations=include_ligand_annotations + ) + for code in plan["codes"]: + collate_shard( + data_dir, + code, + force=force, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + row_group_size=row_group_size, + ) + return finalize_collation( + data_dir, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + row_group_size=row_group_size, + ) + + +def planned_code_batch( + data_dir: Path, *, batch_index: int, batch_size: int +) -> list[str]: + """Return one fixed-size slice of the planned two-character codes.""" + if batch_index < 0: + raise ValueError("batch_index must be non-negative") + if batch_size < 1: + raise ValueError("batch_size must be positive") + codes = [str(code) for code in load_plan(data_dir)["codes"]] + start = batch_index * batch_size + return codes[start : start + batch_size] + + +def build_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser(description=__doc__) + commands = parser.add_subparsers(dest="command", required=True) + for name in ( + "plan", + "plan-start", + "plan-shard", + "plan-finish", + "shard", + "finalize", + "repair", + "run", + ): + command = commands.add_parser(name) + command.add_argument("data_dir", type=Path) + if name in {"plan", "plan-start"}: + command.add_argument("--interfaces-only", action="store_true") + if name in {"plan-shard", "shard"}: + command.add_argument("codes", nargs="*") + command.add_argument("--batch-index", type=int) + command.add_argument("--batch-size", type=int) + if name == "shard": + command.add_argument("--pdb-manifest", type=Path) + if name == "repair": + command.add_argument("--pdb-manifest", type=Path, required=True) + if name in {"plan", "plan-shard", "shard", "finalize", "repair", "run"}: + command.add_argument("--threads", type=int, default=1) + if name in {"shard", "finalize", "repair", "run"}: + command.add_argument("--memory-limit", default="8GB") + command.add_argument("--scratch-dir", type=Path) + command.add_argument("--row-group-size", type=int, default=100_000) + if name in {"shard", "run"}: + command.add_argument("--force", action="store_true") + return parser + + +def main() -> None: + args = build_parser().parse_args() + if args.command == "plan": + result = plan_collation( + args.data_dir, + threads=args.threads, + include_ligand_annotations=not args.interfaces_only, + ) + elif args.command == "plan-start": + result = start_collation_plan( + args.data_dir, + include_ligand_annotations=not args.interfaces_only, + ) + elif args.command == "plan-shard": + codes = args.codes + if args.batch_index is not None or args.batch_size is not None: + if codes or args.batch_index is None or args.batch_size is None: + raise ValueError( + "pass either explicit codes or both --batch-index and --batch-size" + ) + codes = planned_inventory_code_batch( + args.data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + if not codes: + raise ValueError("no collation inventory codes selected") + result = inventory_collation_codes( + args.data_dir, + codes, + threads=args.threads, + ) + elif args.command == "plan-finish": + result = finalize_collation_plan(args.data_dir) + elif args.command == "shard": + codes = args.codes + if args.pdb_manifest is not None: + if codes: + raise ValueError("pass a PDB manifest or explicit codes, not both") + from plinder.data.pipeline.ingest import load_manifest + + codes = sorted({pdb_id[1:3] for pdb_id in load_manifest(args.pdb_manifest)}) + if args.batch_index is not None or args.batch_size is not None: + if args.batch_index is None or args.batch_size is None: + raise ValueError( + "both --batch-index and --batch-size are required for a slice" + ) + start = args.batch_index * args.batch_size + codes = codes[start : start + args.batch_size] + args.batch_index = None + args.batch_size = None + if args.batch_index is not None or args.batch_size is not None: + if codes or args.batch_index is None or args.batch_size is None: + raise ValueError( + "pass either explicit codes or both --batch-index and --batch-size" + ) + codes = planned_code_batch( + args.data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + if not codes: + raise ValueError("no collation shard codes selected") + result = { + "shards": [ + collate_shard( + args.data_dir, + code, + force=args.force, + threads=args.threads, + memory_limit=args.memory_limit, + scratch_dir=args.scratch_dir, + row_group_size=args.row_group_size, + ) + for code in codes + ] + } + elif args.command == "finalize": + result = finalize_collation( + args.data_dir, + threads=args.threads, + memory_limit=args.memory_limit, + scratch_dir=args.scratch_dir, + row_group_size=args.row_group_size, + ) + elif args.command == "repair": + from plinder.data.pipeline.ingest import load_manifest + + result = repair_collation( + args.data_dir, + load_manifest(args.pdb_manifest), + threads=args.threads, + memory_limit=args.memory_limit, + scratch_dir=args.scratch_dir, + row_group_size=args.row_group_size, + ) + else: + result = run_collation( + args.data_dir, + threads=args.threads, + memory_limit=args.memory_limit, + scratch_dir=args.scratch_dir, + row_group_size=args.row_group_size, + force=args.force, + ) + if args.command in {"finalize", "repair", "run"}: + from plinder.data.annotations.affinity import publish_affinity_tables + from plinder.data.pipeline.io import download_affinity_data + + download_affinity_data(data_dir=args.data_dir) + publish_affinity_tables(args.data_dir) + printable = result + if args.command in {"plan", "plan-start", "plan-finish"}: + printable = { + key: value + for key, value in result.items() + if key + not in { + "code_directory_signatures", + "code_entry_counts", + "code_signatures", + "codes", + } + } + print(json.dumps(printable, indent=2, sort_keys=True)) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/config.py b/src/plinder/data/pipeline/config.py index d92f171ad..b60cd4754 100644 --- a/src/plinder/data/pipeline/config.py +++ b/src/plinder/data/pipeline/config.py @@ -1,45 +1,19 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import sys from dataclasses import dataclass, field from functools import partial from typing import Any, Optional +from omegaconf import DictConfig, OmegaConf + +from plinder.core.scores.metrics import ( + CHEMICAL_CLUSTER_METRICS, + DEFAULT_CLUSTER_METRICS, +) from plinder.core.utils import config as _config -METRICS = [ - # pli_qcov: - "pli_qcov", - "pli_unique_qcov", - # seq_sim: - "protein_seqsim_qcov_max", - "protein_seqsim_qcov_weighted_max", - "protein_seqsim_qcov_weighted_sum", - "protein_seqsim_max", - "protein_seqsim_weighted_max", - "protein_seqsim_weighted_sum", - # protein - "protein_fident_qcov_max", - "protein_fident_qcov_weighted_max", - "protein_fident_qcov_weighted_sum", - "protein_fident_max", - "protein_fident_weighted_max", - "protein_fident_weighted_sum", - "protein_lddt_max", - "protein_lddt_qcov_max", - "protein_lddt_qcov_weighted_max", - "protein_lddt_qcov_weighted_sum", - "protein_lddt_weighted_max", - "protein_lddt_weighted_sum", - "protein_qcov_max", - "protein_qcov_weighted_max", - "protein_qcov_weighted_sum", - # pocket - "pocket_fident_qcov", - "pocket_fident", - "pocket_lddt_qcov", - "pocket_lddt", - "pocket_qcov", -] +METRICS = list(DEFAULT_CLUSTER_METRICS) @dataclass @@ -59,12 +33,14 @@ class FlowConfig: if set, comma-separated list of specific stages to skip download_rcsb_files_batch_size: int Target number of two_char_codes per task batch. - annotation_batch_size : int, default=220 - How many system annotations to generate in a given chunk - skip_existing_entries : bool, default=True - if the entry JSON already exists, skip generation - make_entries_cpu : int, default=1 - misguided experiments in multiprocessing over C++ libs (bad idea) + make_entries_batch_size : int, default=220 + Number of entries per task batch. + make_entries_force_update : bool, default=False + Reprocess entries with completed annotations. + make_entries_cpu : int, default=4 + Number of entry-processing workers. + make_entries_mode : str, default="all" + Generate ligands and interfaces, only ligands, or only interfaces. """ run_specific_stages: Any = "" @@ -76,37 +52,74 @@ class FlowConfig: make_entries_batch_size: int = 220 make_entries_force_update: bool = False make_entries_cpu: int = 4 + make_entries_mode: str = "all" - structure_qc_force_update: bool = False + collate_entries_batch_size: int = 4 + collate_entries_cpu: int = 2 + collate_entries_memory_limit: str = "7GB" + finalize_entries_cpu: int = 4 + finalize_entries_memory_limit: str = "32GB" make_sub_dbs_cpu: int = 4 + protein_clustering_cpu: int = 4 + protein_sequence_cluster_identity: float = 0.4 + protein_structure_cluster_lddt: float = 0.7 + protein_cluster_coverage: float = 0.8 make_scorers_cpu: int = 4 download_alternative_datasets_threads: int = 10 + make_dbs_cpu: int = 4 make_ligands_batch_size: int = 100 - make_ligands_force_update: bool = False cluster_metrics: list[str] = field(default_factory=lambda: METRICS.copy()) - cluster_thresholds: list[int] = field(default_factory=lambda: [50, 70, 95, 100]) + cluster_thresholds: list[int] = field(default_factory=lambda: [30, 50, 70, 90, 100]) + symmetric_edge_source_batch_size: int = 20 + symmetric_edge_bucket_count: int = 64 + component_reduction_source_batch_size: int = 1 + component_reduction_metric_workers: int = 4 + clustering_cpu: int = 4 make_components_force_update: bool = True make_components_stop_on_cluster: int = 0 - run_batch_searches_batch_size: int = 10050 + run_batch_searches_batch_size: int = 5_000 + map_batch_alignments_batch_size: int = 25 + make_interface_scores_batch_size: int = 1 + make_interface_scores_cpu: int = 4 + make_interface_scores_memory_limit: str = "32GB" make_batch_scores_batch_size: int = 90 + make_batch_scores_cpu: int = 4 make_batch_scores_force_update: bool = False - - make_links_cpu: int = 8 - make_linked_structures_cpu: int = 8 - make_linked_structures_force_update: bool = False - score_linked_structures_cpu: int = 8 - score_linked_structures_batch_size: int = 100 - score_linked_structures_force_update: bool = False - sub_databases: Any = "apo,pred" - - split_config_dir: str = "" - test_leakage: bool = False + make_ligand_3d_scores_batch_size: int = 30_000 + make_ligand_3d_scores_cpu: int = 1 + collate_ligand_3d_candidates_batch_size: int = 4 + collate_ligand_3d_scores_batch_size: int = 4 + merge_ligand_3d_scores_batch_size: int = 4 + collate_partitions_cpu: int = 4 + collate_partitions_memory_limit: str = "7GB" def __post_init__(self) -> None: + if self.make_entries_mode not in {"all", "ligands", "interfaces"}: + raise ValueError( + "flow.make_entries_mode must be all, ligands, or interfaces" + ) + if self.collate_entries_batch_size < 1: + raise ValueError("flow.collate_entries_batch_size must be positive") + if self.collate_entries_cpu < 1 or self.finalize_entries_cpu < 1: + raise ValueError("entry collation CPU counts must be positive") + for name in [ + "component_reduction_metric_workers", + "symmetric_edge_source_batch_size", + "symmetric_edge_bucket_count", + "make_interface_scores_batch_size", + "make_interface_scores_cpu", + "make_ligand_3d_scores_batch_size", + "make_ligand_3d_scores_cpu", + "collate_ligand_3d_candidates_batch_size", + "collate_ligand_3d_scores_batch_size", + "merge_ligand_3d_scores_batch_size", + ]: + if getattr(self, name) < 1: + raise ValueError(f"flow.{name} must be positive") if isinstance(self.run_specific_stages, str): self.run_specific_stages = [ stage for stage in self.run_specific_stages.split(",") if stage @@ -115,8 +128,25 @@ def __post_init__(self) -> None: self.skip_specific_stages = [ stage for stage in self.skip_specific_stages.split(",") if stage ] - if isinstance(self.sub_databases, str): - self.sub_databases = [db for db in self.sub_databases.split(",") if db] + + +@dataclass +class SourceConfig: + """Locations of the source archives consumed by entry ingest. + + Empty roots use ``PLINDER_PDB_NEXTGEN_ROOT`` and + ``PLINDER_VALIDATION_ROOT`` when set, then fall back to the release-local + ``ingest`` and ``reports`` directories. + """ + + pdb_nextgen_root: str = "" + validation_root: str = "" + seqres_path: str = "" + discovery_threads: int = 8 + + def __post_init__(self) -> None: + if self.discovery_threads < 1: + raise ValueError("source.discovery_threads must be positive") @dataclass @@ -124,55 +154,52 @@ class FoldseekConfig: alignment_type: int = 2 score_type: str = "lddt" evalue: float = 0.01 # pinder uses default=0.05 - max_seqs: int = 5000 # pinder uses default=1000 + max_seqs: int = 10_000 sensitivity: float = 11.0 # pinder uses default=11.0 min_seq_id: float = 0.2 coverage: float = 0.0 alignment_filename: str = "alignment.txt" def __post_init__(self) -> None: - for attr, allowed in [ - ("alignment_type", [1, 2]), - ("score_type", ["lddt", "alntmscore"]), - ]: - passed = getattr(self, attr, None) - if passed not in allowed: # type: ignore - raise ValueError( - f"{self.__class__.__name__}.{attr} must be in {allowed}" - ) + if self.max_seqs < 1: + raise ValueError("foldseek.max_seqs must be positive") + if not 0 <= self.min_seq_id <= 1: + raise ValueError("foldseek.min_seq_id must be in [0, 1]") + if self.alignment_type not in {1, 2}: + raise ValueError("FoldseekConfig.alignment_type must be in [1, 2]") + if self.score_type not in {"lddt", "alntmscore"}: + raise ValueError( + "FoldseekConfig.score_type must be in ['lddt', 'alntmscore']" + ) @dataclass class MMSeqsConfig: score_type: str = "pident" evalue: float = 0.01 # pinder uses default=0.05 - max_seqs: int = 5000 # pinder uses default=1000 + max_seqs: int = 10_000 sensitivity: float = 11.0 # pinder uses default=11.0 min_seq_id: float = 0.2 coverage: float = 0.0 alignment_filename: str = "alignment.txt" def __post_init__(self) -> None: - for attr, allowed in [ - ("score_type", ["pident"]), - ]: - if getattr(self, attr) not in allowed: - raise ValueError( - f"{self.__class__.__name__}.{attr} must be in {allowed}" - ) - - -@dataclass -class GraphConfig: - pass + if self.max_seqs < 1: + raise ValueError("mmseqs.max_seqs must be positive") + if not 0 <= self.min_seq_id <= 1: + raise ValueError("mmseqs.min_seq_id must be in [0, 1]") + if self.score_type != "pident": + raise ValueError("MMSeqsConfig.score_type must be in ['pident']") @dataclass class ScorerConfig: - wipe_partition: bool = False - rerun_existing_batch: bool = False - minimum_threshold: float = 0.2 - sub_databases: Any = "holo,apo,pred" + minimum_threshold: float = 0.3 + minimum_thresholds: dict[str, float] = field(default_factory=dict) + max_alignment_rows_per_query: int = 5_000_000 + max_query_protein_chains: int = 30 + max_query_proper_ligand_chains: int = 30 + sub_databases: Any = "holo,apo" def __post_init__(self) -> None: if isinstance(self.sub_databases, str): @@ -187,20 +214,26 @@ def __post_init__(self) -> None: raise ValueError( f"{self.__class__.__name__}.minimum_threshold must be in [0, 1]" ) + for metric, threshold in self.minimum_thresholds.items(): + if threshold < 0 or threshold > 1: + raise ValueError( + f"scorer.minimum_thresholds[{metric!r}] must be in [0, 1]" + ) + if self.max_alignment_rows_per_query < 1: + raise ValueError("scorer.max_alignment_rows_per_query must be positive") + if self.max_query_protein_chains < 1 or self.max_query_proper_ligand_chains < 1: + raise ValueError("scorer query system chain limits must be positive") @dataclass class EntryConfig: - # TODO-tjd: deduplicate with AnnotationConfig - max_protein_chains_to_save: int = 5 - max_ligand_chains_to_save: int = 5 - neighboring_residue_threshold: float = 6.0 - neighboring_ligand_threshold: float = 4.0 - min_polymer_size: int = 10 - max_non_small_mol_ligand_length: int = 20 - plip_complex_threshold: float = 10.0 + """Entry-reader options; shared annotation thresholds live in AnnotationConfig.""" + + interaction_search_threshold: float = 10.0 + # heavy atoms; Voronota-LT needs ~2.2 KB/atom, skipped assemblies get null areas + tessellation_atom_limit: int = 2_000_000 + data_dir: Optional[str] = None save_folder: Optional[str] = None - skip_save_systems: bool = False @dataclass @@ -218,35 +251,56 @@ class AnnotationConfig: neighboring_residue_threshold: float = 6.0 neighboring_ligand_threshold: float = 4.0 - min_polymer_size: int = 10 + min_polymer_size: int = 12 + min_shared_pocket_members: int = 3 -""" From -OleinikovasV -OleinikovasV commented Apr 22, 2024 +@dataclass +class InterfaceConfig: + """Protein-interface definitions used during entry ingest.""" -Added updated artifacts list and curation, please, review the logic! + contact_radius: float = 10.0 + min_chain_length: int = 12 + min_interface_residues: int = 7 + annotate_prodigy: bool = True -""" + def __post_init__(self) -> None: + if self.contact_radius <= 0: + raise ValueError("interface.contact_radius must be positive") + if self.min_chain_length < 1: + raise ValueError("interface.min_chain_length must be positive") + if self.min_interface_residues < 1: + raise ValueError("interface.min_interface_residues must be positive") @dataclass class LigandConfig: - radius: int = 2 - nbits: int = 1024 - ligand_id_split_char: str = "__" - save_top_k_similar_ligands: int = 5000 - multiply_by: int = 100 - number_id_col: str = "number_id_by_inchikeys" - score_name: str = "tanimoto_similarity_max" + minimum_similarity: float = 30.0 + cofactor_similarity_threshold: float = 90.0 + number_id_col: str = "ligand_smiles_id" + + def __post_init__(self) -> None: + for name in [ + "minimum_similarity", + "cofactor_similarity_threshold", + ]: + value = float(getattr(self, name)) + if not 0 <= value <= 100: + raise ValueError(f"ligand.{name} must be between 0 and 100") + if self.minimum_similarity > 90: + raise ValueError( + "ligand.minimum_similarity must not exceed the fixed 90-percent " + "frequency cluster threshold" + ) SCHEMA = { "flow": FlowConfig, + "source": SourceConfig, "foldseek": FoldseekConfig, "mmseqs": MMSeqsConfig, - "graph": GraphConfig, "annotation": AnnotationConfig, + "interface": InterfaceConfig, "entry": EntryConfig, "scorer": ScorerConfig, "ligand": LigandConfig, @@ -254,4 +308,56 @@ class LigandConfig: SCHEMA.update(_config.SCHEMA) -get_config = partial(_config._config, schema=SCHEMA, package_schema="data") +_get_config = partial(_config._config, schema=SCHEMA, package_schema="data") + + +def get_config(**kwargs: Any) -> DictConfig: + """Load and cross-validate the data-pipeline configuration.""" + cli_args = kwargs.get("config_args") + if cli_args is None: + # Ignore host-program flags, but reject invalid ingest overrides before + # the shared reader's permissive CLI handling can discard them. + cli_args = [ + arg + for arg in sys.argv[1:] + if "=" in arg and arg.split("=", 1)[0].split(".", 1)[0] in SCHEMA + ] + kwargs["config_args"] = cli_args + if cli_args: + _config._validate_cfg(cfg=OmegaConf.from_cli(cli_args), schema=SCHEMA) + cfg = _get_config(**kwargs) + unsupported_metrics = sorted( + set(cfg.flow.cluster_metrics).difference(DEFAULT_CLUSTER_METRICS) + ) + if unsupported_metrics: + raise ValueError( + "unsupported release clustering metrics: " + f"{unsupported_metrics}; use sucos_shape_pocket_qcov instead of " + "raw shape, color, or SuCOS" + ) + required_thresholds = [90.0] + if set(cfg.flow.cluster_metrics).intersection(CHEMICAL_CLUSTER_METRICS): + required_thresholds.extend( + float(value) for value in cfg.flow.cluster_thresholds + ) + lowest_required_threshold = min(required_thresholds) + if cfg.ligand.minimum_similarity > lowest_required_threshold: + raise ValueError( + "ligand.minimum_similarity must not exceed the lowest requested " + "fingerprint (ECFP4/MHFP6) clustering threshold " + f"({lowest_required_threshold:g})" + ) + derived_metrics = set(cfg.flow.cluster_metrics).difference(CHEMICAL_CLUSTER_METRICS) + lowest_cluster_threshold = min( + float(value) for value in cfg.flow.cluster_thresholds + ) + if ( + derived_metrics + and float(cfg.scorer.minimum_threshold) * 100 > lowest_cluster_threshold + ): + raise ValueError( + "scorer.minimum_threshold must not exceed the lowest requested " + "derived-score clustering threshold " + f"({lowest_cluster_threshold:g})" + ) + return cfg diff --git a/src/plinder/data/pipeline/ingest.py b/src/plinder/data/pipeline/ingest.py new file mode 100644 index 000000000..f996f097e --- /dev/null +++ b/src/plinder/data/pipeline/ingest.py @@ -0,0 +1,1369 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Discover, ingest, and resume PDB entry batches.""" + +from __future__ import annotations + +import argparse +import heapq +import json +import math +import os +import re +import resource +import shutil +import time +import traceback +from collections import Counter +from concurrent.futures import ThreadPoolExecutor +from dataclasses import asdict, dataclass +from pathlib import Path +from statistics import median +from typing import Any, Callable, Collection, Mapping, TypeVar + +import pandas as pd +import pyarrow.parquet as pq + +from plinder.core.utils.files import write_json_atomic + +PDB_NEXTGEN_ROOT_ENV = "PLINDER_PDB_NEXTGEN_ROOT" +VALIDATION_ROOT_ENV = "PLINDER_VALIDATION_ROOT" +REQUIRED_REFERENCE_FILES = ( + Path("dbs/cofactors/cofactors.json"), + Path("dbs/affinity/candidates.parquet"), + Path("dbs/affinity/measurements.parquet"), +) +INGEST_MODES = ("all", "ligands", "interfaces") +CHAIN_MODIFICATION_COLUMNS = {"chain_sequence_noncanonical", "chain_modified_residues"} +ENTRY_METADATA_COLUMNS = { + "entry_pdb_id", + "entry_pH_min", + "entry_pH_max", + "entry_has_ligand_of_interest", +} +LIGAND_ANNOTATION_COLUMNS = { + "ligand_contact_area", + "ligand_contact_area_chains", + "ligand_contact_area_values", + "ligand_unresolved_atoms", + "ligand_pocket_unresolved_atoms", + "ligand_is_subject_of_investigation", +} + +T = TypeVar("T") + + +def resolve_source_roots( + *, + data_dir: Path, + cif_root: str | Path | None = None, + validation_root: str | Path | None = None, +) -> tuple[Path, Path]: + """Resolve source roots from config, environment, or local defaults. + + Explicit arguments take precedence over environment variables. Relative + configured paths are interpreted relative to the Plinder data directory so + the same configuration works in local runs and Slurm jobs. + """ + + def resolve( + configured: str | Path | None, + environment_variable: str, + fallback: str, + ) -> Path: + value = configured or os.environ.get(environment_variable) + path = Path(value).expanduser() if value else Path(fallback) + if not path.is_absolute(): + path = data_dir / path + return path.resolve() + + return ( + resolve(cif_root, PDB_NEXTGEN_ROOT_ENV, "ingest"), + resolve(validation_root, VALIDATION_ROOT_ENV, "reports"), + ) + + +def normalize_pdb_id(value: str) -> str: + """Validate and normalize one four-character PDB ID.""" + pdb_id = value.strip().lower() + if re.fullmatch(r"[0-9][a-z0-9]{3}", pdb_id) is None: + raise ValueError(f"invalid four-character PDB ID: {value!r}") + return pdb_id + + +def normalize_ingest_mode(value: str) -> str: + """Validate one explicit entry-ingest mode.""" + mode = str(value).strip().lower() + if mode not in INGEST_MODES: + raise ValueError(f"ingest mode must be one of {INGEST_MODES}: {value!r}") + return mode + + +def entry_metrics_path(output_root: Path, pdb_id: str) -> Path: + """Return the completion marker for one ligand or combined entry ingest.""" + pdb_id = normalize_pdb_id(pdb_id) + filename = f"ingest-one-{pdb_id}.json" + return output_root / "metrics" / pdb_id[1:3] / filename + + +def interface_metrics_path(output_root: Path, pdb_id: str) -> Path: + """Return the independent completion marker for interface-only ingest.""" + pdb_id = normalize_pdb_id(pdb_id) + return output_root / "metrics" / pdb_id[1:3] / f"ingest-interfaces-{pdb_id}.json" + + +def resolve_entry_paths( + pdb_id: str, + *, + cif_root: Path, + validation_root: Path, +) -> tuple[Path, Path]: + """Resolve managed NextGen and validation inputs without staging them.""" + pdb_id = normalize_pdb_id(pdb_id) + code = pdb_id[1:3] + cif_file = ( + cif_root / code / f"pdb_0000{pdb_id}" / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + validation_file = validation_root / code / pdb_id / f"{pdb_id}_validation.xml.gz" + return cif_file, validation_file + + +def check_reference_data(output_root: Path) -> None: + """Require global annotation inputs prepared once for all array tasks.""" + missing = [ + output_root / relative + for relative in REQUIRED_REFERENCE_FILES + if not (output_root / relative).is_file() + or (output_root / relative).stat().st_size == 0 + ] + if missing: + formatted = "\n".join(f" - {path}" for path in missing) + raise FileNotFoundError( + "missing shared ingest reference data; run the online " + f"reference-data preparation command first:\n{formatted}" + ) + + +def _usage() -> dict[str, float]: + usage = resource.getrusage(resource.RUSAGE_SELF) + return { + "user_cpu_seconds": float(usage.ru_utime), + "system_cpu_seconds": float(usage.ru_stime), + # Linux reports ru_maxrss in KiB. + "peak_rss_mb": float(usage.ru_maxrss) / 1024.0, + } + + +def _run_timed( + stage: str, + func: Callable[[], T], + timings: list[dict[str, float | str]], +) -> T: + before = _usage() + started = time.perf_counter() + status = "complete" + error = None + try: + return func() + except BaseException as exc: + status = "failed" + error = repr(exc) + raise + finally: + after = _usage() + timing: dict[str, float | str] = { + "stage": stage, + "status": status, + "wall_seconds": time.perf_counter() - started, + "user_cpu_seconds": ( + after["user_cpu_seconds"] - before["user_cpu_seconds"] + ), + "system_cpu_seconds": ( + after["system_cpu_seconds"] - before["system_cpu_seconds"] + ), + "peak_rss_mb": after["peak_rss_mb"], + } + if error is not None: + timing["error"] = error + timings.append(timing) + + +def _entry_outputs_complete( + *, + metrics_path: Path, + entry_parquet: Path, + entry_directory: Path, + ligand_parquet: Path, + expected_interface_min_residues: int | None = None, + expected_annotate_prodigy: bool | None = None, + expected_ingest_mode: str | None = None, +) -> bool: + """Return whether a prior per-entry run completed atomically.""" + if not metrics_path.is_file(): + return False + try: + metrics = json.loads(metrics_path.read_text()) + except (OSError, json.JSONDecodeError): + return False + if metrics.get("status") != "complete": + return False + ingest_mode = metrics.get("mode") + if ingest_mode not in INGEST_MODES: + return False + if expected_ingest_mode is not None and (ingest_mode != expected_ingest_mode): + return False + if ( + expected_annotate_prodigy is not None + and bool(metrics.get("interface_annotate_prodigy")) != expected_annotate_prodigy + ): + return False + counts = metrics.get("counts", {}) + annotation_rows = int(counts.get("annotation_rows", 0)) + sidecars = { + "entry_chains": entry_directory / "entry_chains.parquet", + "entry_biounit_chains": entry_directory / "entry_biounit_chains.parquet", + "entry_metadata": entry_directory / "entry_metadata.parquet", + "interfaces": entry_directory / "interfaces.parquet", + "entry_source": entry_directory / "entry_source.parquet", + } + if not all(path.is_file() for path in sidecars.values()): + return False + try: + from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + min_interface_residues_from_schema, + ) + + interface_min_residues = min_interface_residues_from_schema( + pq.read_schema(sidecars["interfaces"]) + ) + except (OSError, TypeError, ValueError): + return False + if ( + expected_interface_min_residues is not None + and interface_min_residues != expected_interface_min_residues + ): + return False + required_columns = { + sidecars["entry_chains"]: { + "chain_receptor_type", + "chain_is_ligand_like", + } + | CHAIN_MODIFICATION_COLUMNS, + sidecars["entry_biounit_chains"]: _required_biounit_contact_columns(ingest_mode) + | { + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + }, + sidecars["entry_metadata"]: ENTRY_METADATA_COLUMNS, + sidecars["interfaces"]: set(INTERFACE_ANNOTATION_SCHEMA.names), + sidecars["entry_source"]: {"entry_pdb_id"}, + } + if annotation_rows: + if not entry_parquet.is_file() or not ligand_parquet.is_file(): + return False + required_columns.update( + { + entry_parquet: {"system_receptor_type"} | LIGAND_ANNOTATION_COLUMNS, + ligand_parquet: {"ligand_id", "ligand_is_shape_comparable"}, + } + ) + try: + schemas_are_complete = all( + columns.issubset(pq.read_schema(path).names) + for path, columns in required_columns.items() + ) + return schemas_are_complete and _biounit_contacts_are_valid( + sidecars["entry_biounit_chains"], + _required_biounit_contact_columns(ingest_mode), + ) + except Exception: + return False + + +BIOUNIT_LIGAND_CONTACT_COLUMNS = { + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", +} +BIOUNIT_PROTEIN_CONTACT_COLUMNS = {"chain_num_contacting_proteins"} +BIOUNIT_CONTACT_COLUMNS = ( + BIOUNIT_LIGAND_CONTACT_COLUMNS | BIOUNIT_PROTEIN_CONTACT_COLUMNS +) + + +def _required_biounit_contact_columns(ingest_mode: str) -> set[str]: + if ingest_mode == "ligands": + return BIOUNIT_LIGAND_CONTACT_COLUMNS + if ingest_mode == "interfaces": + return BIOUNIT_PROTEIN_CONTACT_COLUMNS + return BIOUNIT_CONTACT_COLUMNS + + +def _biounit_contacts_are_valid(path: Path, columns: set[str]) -> bool: + if not path.is_file(): + return False + try: + if not columns.issubset(pq.read_schema(path).names): + return False + table = pq.read_table(path, columns=sorted(columns)) + return all( + value is not None and value >= 0 + for column in table.column_names + for value in table[column].to_pylist() + ) + except (OSError, TypeError, ValueError): + return False + + +def _shared_annotations_are_present(entry_directory: Path) -> bool: + try: + return CHAIN_MODIFICATION_COLUMNS.issubset( + pq.read_schema(entry_directory / "entry_chains.parquet").names + ) and ENTRY_METADATA_COLUMNS.issubset( + pq.read_schema(entry_directory / "entry_metadata.parquet").names + ) + except (OSError, TypeError, ValueError): + return False + + +def _get_annotation_class() -> Any: + """Import the data-generation stack only for actual entry annotation.""" + from plinder.data.get_system_annotations import GetPlinderAnnotation + + return GetPlinderAnnotation + + +def _save_ligand_batch(**kwargs: Any) -> None: + """Import ligand annotation code only for actual entry annotation.""" + from plinder.data.pipeline.utils import save_ligand_batch + + save_ligand_batch(**kwargs) + + +def completed_entry_metrics( + output_root: Path, + pdb_id: str, + *, + expected_interface_min_residues: int | None = None, + expected_annotate_prodigy: bool | None = None, + expected_ingest_mode: str | None = None, +) -> Path | None: + """Return the metrics file when one entry has a complete output set.""" + pdb_id = normalize_pdb_id(pdb_id) + metrics_path = entry_metrics_path(output_root, pdb_id) + if not metrics_path.is_file(): + return None + try: + metrics = json.loads(metrics_path.read_text()) + except (OSError, json.JSONDecodeError): + return None + ingest_mode = metrics.get("mode") + if ingest_mode not in INGEST_MODES: + return None + if expected_ingest_mode is not None and ingest_mode != expected_ingest_mode: + return None + entry_directory = output_root / "raw_entries" / pdb_id[1:3] / pdb_id + if metrics.get("status") == "skipped_no_ligands": + if ( + ingest_mode == "ligands" + and "entry_chain_rows" in metrics.get("counts", {}) + and _shared_annotations_are_present(entry_directory) + and _biounit_contacts_are_valid( + entry_directory / "entry_biounit_chains.parquet", + BIOUNIT_LIGAND_CONTACT_COLUMNS, + ) + ): + return metrics_path + return None + entry_parquet = output_root / "raw_entries" / pdb_id[1:3] / f"{pdb_id}.parquet" + ligand_parquet = output_root / "ligands" / f"{pdb_id}.parquet" + if _entry_outputs_complete( + metrics_path=metrics_path, + entry_parquet=entry_parquet, + entry_directory=entry_directory, + ligand_parquet=ligand_parquet, + expected_interface_min_residues=expected_interface_min_residues, + expected_annotate_prodigy=expected_annotate_prodigy, + expected_ingest_mode=expected_ingest_mode, + ): + return metrics_path + return None + + +def completed_interface_metrics( + output_root: Path, + pdb_id: str, + *, + expected_interface_min_residues: int | None = None, + expected_annotate_prodigy: bool | None = None, +) -> Path | None: + """Return the marker when interface-only outputs are complete and current.""" + pdb_id = normalize_pdb_id(pdb_id) + metrics_path = interface_metrics_path(output_root, pdb_id) + if not metrics_path.is_file(): + return None + try: + metrics = json.loads(metrics_path.read_text()) + stored_cutoff = int(metrics["interface_min_residues"]) + except (KeyError, OSError, TypeError, ValueError, json.JSONDecodeError): + return None + if ( + expected_interface_min_residues is not None + and stored_cutoff != expected_interface_min_residues + ): + return None + if ( + expected_annotate_prodigy is not None + and bool(metrics.get("interface_annotate_prodigy")) != expected_annotate_prodigy + ): + return None + status = metrics.get("status") + if status == "skipped_no_interfaces": + entry_directory = output_root / "raw_entries" / pdb_id[1:3] / pdb_id + return None if entry_directory.exists() else metrics_path + if status != "complete": + return None + interface_path = ( + output_root / "raw_entries" / pdb_id[1:3] / pdb_id / "interfaces.parquet" + ) + if not interface_path.is_file(): + return None + if not _shared_annotations_are_present(interface_path.parent): + return None + if not _biounit_contacts_are_valid( + interface_path.parent / "entry_biounit_chains.parquet", + BIOUNIT_PROTEIN_CONTACT_COLUMNS, + ): + return None + try: + from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + min_interface_residues_from_schema, + ) + + schema = pq.read_schema(interface_path) + if min_interface_residues_from_schema(schema) != stored_cutoff: + return None + if not set(INTERFACE_ANNOTATION_SCHEMA.names).issubset(schema.names): + return None + if pq.ParquetFile(interface_path).metadata.num_rows != int( + metrics.get("counts", {}).get("interface_rows", -1) + ): + return None + except (OSError, TypeError, ValueError): + return None + return metrics_path + + +def _ingest_interfaces( + *, + pdb_id: str, + output_root: Path, + cif_file: Path, + validation_file: Path, + raw_entry_root: Path, + entry_parquet: Path, + entry_directory: Path, + ligand_parquet: Path, + force: bool, + annotation_cfg: Mapping[str, Any] | None, + entry_cfg: Mapping[str, Any] | None, + interface_cfg: Mapping[str, Any] | None, +) -> Path: + """Replace only interface-derived outputs while preserving ligand assets.""" + from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + ) + + interface_options = dict(interface_cfg or {}) + expected_cutoff = int( + interface_options.get("min_interface_residues", DEFAULT_MIN_INTERFACE_RESIDUES) + ) + annotate_prodigy = bool(interface_options.get("annotate_prodigy", True)) + completed = completed_interface_metrics( + output_root, + pdb_id, + expected_interface_min_residues=expected_cutoff, + expected_annotate_prodigy=annotate_prodigy, + ) + if completed is not None and not force: + raise FileExistsError( + f"interface output already exists for {pdb_id}; pass --force to replace it" + ) + if entry_parquet.is_file() != ligand_parquet.is_file(): + raise FileNotFoundError( + f"cannot preserve incomplete ligand outputs for {pdb_id}: " + f"annotation={entry_parquet.is_file()}, ligand={ligand_parquet.is_file()}" + ) + has_ligands = entry_parquet.is_file() + has_ligand_sidecars = ( + completed_entry_metrics( + output_root, + pdb_id, + expected_ingest_mode="ligands", + ) + is not None + ) + preserve_ligand_outputs = has_ligands or has_ligand_sidecars + if not preserve_ligand_outputs and entry_directory.exists(): + # This directory is owned solely by an earlier interface-only attempt, + # so a partial write can be rebuilt without touching ligand assets. + shutil.rmtree(entry_directory) + + metrics_path = interface_metrics_path(output_root, pdb_id) + timings: list[dict[str, float | str]] = [] + summary: dict[str, Any] = { + "pdb_id": pdb_id, + "status": "running", + "mode": "interfaces", + "interface_min_residues": expected_cutoff, + "interface_annotate_prodigy": annotate_prodigy, + "inputs": { + "mmcif": str(cif_file), + "validation_xml": str(validation_file), + "validation_xml_exists": validation_file.is_file(), + }, + "outputs": { + "entry_parquet": str(entry_parquet) if entry_parquet.is_file() else None, + "entry_directory": str(entry_directory), + "interface_parquet": str(entry_directory / "interfaces.parquet"), + "ligand_parquet": str(ligand_parquet) if ligand_parquet.is_file() else None, + }, + "timings": timings, + } + total_started = time.perf_counter() + try: + raw_entry_root.mkdir(parents=True, exist_ok=True) + + def annotate_interfaces() -> Any: + annotation_options = dict(annotation_cfg or {}) + entry_options = dict(entry_cfg or {}) + entry_options.pop("save_folder", None) + if entry_options: + annotation_options["entry_cfg"] = entry_options + annotation_options["interface_cfg"] = interface_options + return _get_annotation_class()( + cif_file, + validation_file, + save_folder=raw_entry_root, + **annotation_options, + ).annotate_interfaces() + + interface_table = _run_timed( + "annotate_interfaces", annotate_interfaces, timings + ) + interface_rows = int(interface_table.num_rows) + if not interface_rows and not preserve_ligand_outputs: + shutil.rmtree(entry_directory, ignore_errors=True) + summary["status"] = "skipped_no_interfaces" + summary["outputs"]["entry_directory"] = None + summary["outputs"]["interface_parquet"] = None + else: + summary["status"] = "complete" + summary["counts"] = { + "interface_rows": interface_rows, + "prodigy_annotated_rows": int( + interface_table.column("prodigy_is_annotated").to_numpy().sum() + ), + "preserved_ligand_annotation_rows": ( + pq.ParquetFile(entry_parquet).metadata.num_rows if has_ligands else 0 + ), + } + except BaseException as exc: + summary["status"] = "failed" + summary["error"] = repr(exc) + summary["traceback"] = traceback.format_exc() + raise + finally: + summary["total_wall_seconds"] = time.perf_counter() - total_started + summary["final_resource_usage"] = _usage() + write_json_atomic(metrics_path, summary) + return metrics_path + + +def _clear_entry_outputs( + *, + entry_parquet: Path, + entry_directory: Path, + ligand_parquet: Path, +) -> None: + """Remove one incomplete or explicitly replaced per-entry output set.""" + entry_parquet.unlink(missing_ok=True) + ligand_parquet.unlink(missing_ok=True) + shutil.rmtree(entry_directory, ignore_errors=True) + + +def _clear_ligand_outputs( + *, + entry_parquet: Path, + entry_directory: Path, + ligand_parquet: Path, +) -> None: + """Remove ligand-derived outputs without touching interface sidecars.""" + entry_parquet.unlink(missing_ok=True) + ligand_parquet.unlink(missing_ok=True) + shutil.rmtree(entry_directory / "ligand_files", ignore_errors=True) + + +def ingest_one_pdb( + *, + pdb_id: str, + output_root: Path, + cif_root: Path, + validation_root: Path, + force: bool = False, + check_references: bool = True, + annotation_cfg: Mapping[str, Any] | None = None, + entry_cfg: Mapping[str, Any] | None = None, + interface_cfg: Mapping[str, Any] | None = None, + mode: str = "all", +) -> Path: + """Ingest ligands, protein interfaces, or both for one PDB entry.""" + pdb_id = normalize_pdb_id(pdb_id) + mode = normalize_ingest_mode(mode) + include_interfaces = mode == "all" + output_root = output_root.resolve() + cif_file, validation_file = resolve_entry_paths( + pdb_id, + cif_root=cif_root, + validation_root=validation_root, + ) + if not cif_file.is_file(): + raise FileNotFoundError(f"missing NextGen mmCIF: {cif_file}") + if check_references and mode != "interfaces": + check_reference_data(output_root) + + code = pdb_id[1:3] + raw_entry_root = output_root / "raw_entries" / code + entry_parquet = raw_entry_root / f"{pdb_id}.parquet" + entry_directory = raw_entry_root / pdb_id + ligand_parquet = output_root / "ligands" / f"{pdb_id}.parquet" + metrics_path = entry_metrics_path(output_root, pdb_id) + if mode == "interfaces": + return _ingest_interfaces( + pdb_id=pdb_id, + output_root=output_root, + cif_file=cif_file, + validation_file=validation_file, + raw_entry_root=raw_entry_root, + entry_parquet=entry_parquet, + entry_directory=entry_directory, + ligand_parquet=ligand_parquet, + force=force, + annotation_cfg=annotation_cfg, + entry_cfg=entry_cfg, + interface_cfg=interface_cfg, + ) + from plinder.data.annotations.aggregate_annotations import QualityCriteria + from plinder.data.annotations.get_ligand_validation import ( + ResidueValidationThresholds, + ) + from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + ) + + expected_interface_min_residues = int( + (interface_cfg or {}).get( + "min_interface_residues", DEFAULT_MIN_INTERFACE_RESIDUES + ) + ) + expected_annotate_prodigy = include_interfaces and bool( + (interface_cfg or {}).get("annotate_prodigy", True) + ) + complete = _entry_outputs_complete( + metrics_path=metrics_path, + entry_parquet=entry_parquet, + entry_directory=entry_directory, + ligand_parquet=ligand_parquet, + expected_interface_min_residues=( + expected_interface_min_residues if include_interfaces else None + ), + expected_annotate_prodigy=( + expected_annotate_prodigy if include_interfaces else None + ), + expected_ingest_mode=mode, + ) + if complete and not force: + raise FileExistsError( + f"output already exists: {entry_parquet}; pass --force to replace it" + ) + has_partial_outputs = entry_parquet.exists() or ligand_parquet.exists() + if mode == "all": + has_partial_outputs = has_partial_outputs or entry_directory.exists() + else: + has_partial_outputs = ( + has_partial_outputs or (entry_directory / "ligand_files").exists() + ) + if force or has_partial_outputs: + if has_partial_outputs and not force: + print(f"clearing incomplete outputs before retrying {pdb_id}") + clear = _clear_entry_outputs if mode == "all" else _clear_ligand_outputs + clear( + entry_parquet=entry_parquet, + entry_directory=entry_directory, + ligand_parquet=ligand_parquet, + ) + + timings: list[dict[str, float | str]] = [] + summary: dict[str, Any] = { + "pdb_id": pdb_id, + "status": "running", + "mode": mode, + "interface_min_residues": expected_interface_min_residues, + "interface_annotate_prodigy": expected_annotate_prodigy, + # Standard ligand ingest uses these defaults. Record the settings even + # when a validation report is unavailable; results track missing data. + "validation_settings": { + "residue_thresholds": ResidueValidationThresholds().model_dump(), + "quality_criteria": asdict(QualityCriteria()), + }, + "inputs": { + "mmcif": str(cif_file), + "validation_xml": str(validation_file), + "validation_xml_exists": validation_file.is_file(), + }, + "outputs": { + "entry_parquet": str(entry_parquet), + "entry_directory": str(entry_directory), + "ligand_parquet": str(ligand_parquet), + }, + "timings": timings, + } + if annotation_cfg or entry_cfg or interface_cfg: + summary["configuration"] = { + "annotation": dict(annotation_cfg or {}), + "entry": { + key: value + for key, value in dict(entry_cfg or {}).items() + if key != "save_folder" + }, + "interface": dict(interface_cfg or {}), + } + total_started = time.perf_counter() + try: + raw_entry_root.mkdir(parents=True, exist_ok=True) + ligand_parquet.parent.mkdir(parents=True, exist_ok=True) + + def annotate() -> pd.DataFrame: + annotation_options = dict(annotation_cfg or {}) + entry_options = dict(entry_cfg or {}) + entry_options.pop("save_folder", None) + entry_options.pop("data_dir", None) + if entry_options: + annotation_options["entry_cfg"] = entry_options + if interface_cfg: + annotation_options["interface_cfg"] = dict(interface_cfg) + annotator = _get_annotation_class()( + cif_file, + validation_file, + save_folder=raw_entry_root, + data_dir=output_root, + **annotation_options, + ) + annotation = ( + annotator.annotate() + if include_interfaces + else annotator.annotate(include_interfaces=False) + ) + return annotation if annotation is not None else pd.DataFrame() + + annotation = _run_timed("annotate_entry", annotate, timings) + interface_path = entry_directory / "interfaces.parquet" + interface_rows = ( + pq.ParquetFile(interface_path).metadata.num_rows + if interface_path.is_file() + else 0 + ) + if annotation.empty and mode == "ligands": + entry_parquet.unlink(missing_ok=True) + ligand_parquet.unlink(missing_ok=True) + shutil.rmtree(entry_directory / "ligand_files", ignore_errors=True) + summary["outputs"]["entry_parquet"] = None + summary["outputs"]["ligand_parquet"] = None + if not entry_directory.exists(): + summary["outputs"]["entry_directory"] = None + summary["counts"] = { + "annotation_rows": 0, + "interface_rows": interface_rows, + "interface_rows_generated": 0, + "entry_chain_rows": ( + pq.ParquetFile( + entry_directory / "entry_chains.parquet" + ).metadata.num_rows + if (entry_directory / "entry_chains.parquet").is_file() + else 0 + ), + "systems": 0, + "ligand_ids": 0, + "canonical_ligand_sdfs": 0, + } + summary["status"] = "skipped_no_ligands" + elif annotation.empty and interface_rows == 0: + entry_parquet.unlink(missing_ok=True) + ligand_parquet.unlink(missing_ok=True) + shutil.rmtree(entry_directory / "ligand_files", ignore_errors=True) + summary["outputs"]["entry_parquet"] = None + summary["outputs"]["ligand_parquet"] = None + summary["counts"] = { + "annotation_rows": 0, + "interface_rows": 0, + "systems": 0, + "ligand_ids": 0, + "canonical_ligand_sdfs": 0, + } + summary["status"] = "complete" + else: + if not annotation.empty: + + def write_entry_parquet() -> None: + annotation.to_parquet(entry_parquet, index=False) + + _run_timed( + "write_entry_parquet", + write_entry_parquet, + timings, + ) + + def write_ligand_parquet() -> None: + _save_ligand_batch( + data_dir=output_root, + annotation=annotation, + output_path=ligand_parquet, + ) + + _run_timed( + "write_ligand_parquet", + write_ligand_parquet, + timings, + ) + else: + entry_parquet.unlink(missing_ok=True) + ligand_parquet.unlink(missing_ok=True) + summary["outputs"]["entry_parquet"] = None + summary["outputs"]["ligand_parquet"] = None + + ligand_sdfs = sorted((entry_directory / "ligand_files").glob("*.sdf")) + summary["counts"] = { + "annotation_rows": len(annotation), + "interface_rows": interface_rows, + "systems": ( + int(annotation["system_id"].nunique()) + if not annotation.empty + else 0 + ), + "ligand_ids": ( + int(annotation["ligand_id"].nunique()) + if not annotation.empty + else 0 + ), + "canonical_ligand_sdfs": len(ligand_sdfs), + } + if mode == "ligands": + summary["counts"]["interface_rows_generated"] = 0 + summary["status"] = "complete" + except BaseException as exc: + summary["status"] = "failed" + summary["error"] = repr(exc) + summary["traceback"] = traceback.format_exc() + raise + finally: + summary["total_wall_seconds"] = time.perf_counter() - total_started + summary["final_resource_usage"] = _usage() + write_json_atomic(metrics_path, summary) + return metrics_path + + +@dataclass(frozen=True) +class EntryInput: + pdb_id: str + cif_size: int + validation_exists: bool | None + + +def discover_entries( + cif_root: Path, + validation_root: Path, + *, + check_validation: bool = True, + threads: int = 8, + two_char_codes: Collection[str] | None = None, + pdb_ids: Collection[str] | None = None, +) -> list[EntryInput]: + """Discover unique NextGen CIFs and optionally check validation reports.""" + if threads < 1: + raise ValueError("threads must be positive") + directory_pattern = re.compile(r"pdb_0000([0-9a-z]{4})") + selected_codes = ( + {str(code).lower() for code in two_char_codes} if two_char_codes else None + ) + selected_pdb_ids = {str(pdb_id).lower() for pdb_id in pdb_ids} if pdb_ids else None + + def discover_code_directory(code_directory: Path) -> list[EntryInput]: + discovered = [] + with os.scandir(code_directory) as directory_entries: + for directory_entry in directory_entries: + match = directory_pattern.fullmatch(directory_entry.name) + if match is None or not directory_entry.is_dir(follow_symlinks=False): + continue + pdb_id = match.group(1) + if selected_pdb_ids is not None and pdb_id not in selected_pdb_ids: + continue + cif_path = ( + Path(directory_entry.path) / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + try: + cif_size = cif_path.stat().st_size + except FileNotFoundError: + continue + discovered.append( + EntryInput( + pdb_id=pdb_id, + cif_size=cif_size, + validation_exists=( + ( + validation_root + / pdb_id[1:3] + / pdb_id + / f"{pdb_id}_validation.xml.gz" + ).is_file() + if check_validation + else None + ), + ) + ) + return discovered + + code_directories = [ + path + for path in cif_root.iterdir() + if path.is_dir() + and (selected_codes is None or path.name.lower() in selected_codes) + ] + entries: dict[str, EntryInput] = {} + with ThreadPoolExecutor(max_workers=threads) as executor: + for discovered in executor.map(discover_code_directory, code_directories): + for entry in discovered: + if entry.pdb_id in entries: + raise ValueError(f"duplicate NextGen CIF for PDB ID {entry.pdb_id}") + entries[entry.pdb_id] = entry + return sorted(entries.values(), key=lambda entry: entry.pdb_id) + + +def balance_entries( + entries: list[EntryInput], *, batch_size: int +) -> list[list[EntryInput]]: + """Greedily balance bytes across contiguous fixed-size manifest slices.""" + if batch_size < 1: + raise ValueError("batch_size must be positive") + if not entries: + return [] + batch_count = math.ceil(len(entries) / batch_size) + batches: list[list[EntryInput]] = [[] for _ in range(batch_count)] + remainder = len(entries) % batch_size + capacities = [batch_size] * batch_count + if remainder: + capacities[-1] = remainder + heap = [(0, 0, index) for index in range(batch_count)] + heapq.heapify(heap) + for entry in sorted(entries, key=lambda item: item.cif_size, reverse=True): + total_size, count, index = heapq.heappop(heap) + batches[index].append(entry) + count += 1 + if count < capacities[index]: + heapq.heappush(heap, (total_size + entry.cif_size, count, index)) + return [ + sorted(batch, key=lambda entry: (entry.cif_size, entry.pdb_id)) + for batch in batches + ] + + +def _percentile(values: list[int], percentile: float) -> int: + """Return a linearly interpolated percentile for integer byte counts.""" + if not values: + return 0 + ordered = sorted(values) + position = (len(ordered) - 1) * percentile + lower = math.floor(position) + upper = math.ceil(position) + if lower == upper: + return ordered[lower] + weight = position - lower + return round(ordered[lower] * (1 - weight) + ordered[upper] * weight) + + +def _write_text(path: Path, value: str) -> None: + path.parent.mkdir(parents=True, exist_ok=True) + temporary = path.with_suffix(path.suffix + ".tmp") + temporary.write_text(value) + temporary.replace(path) + + +def _validation_status(value: bool | None) -> str: + if value is None: + return "unknown" + return str(value).lower() + + +def write_manifest( + *, + entries: list[EntryInput], + output_path: Path, + batch_size: int, +) -> dict[str, Any]: + """Write balanced PDB IDs plus neighboring input inventory and summary.""" + batches = balance_entries(entries, batch_size=batch_size) + ordered = [entry for batch in batches for entry in batch] + _write_text(output_path, "".join(f"{entry.pdb_id}\n" for entry in ordered)) + inventory_path = output_path.with_suffix(output_path.suffix + ".entries.tsv") + _write_text( + inventory_path, + "pdb_id\tcif_size\tvalidation_exists\n" + + "".join( + f"{entry.pdb_id}\t{entry.cif_size}\t" + f"{_validation_status(entry.validation_exists)}\n" + for entry in entries + ), + ) + batch_bytes = [sum(entry.cif_size for entry in batch) for batch in batches] + cif_sizes = [entry.cif_size for entry in entries] + thresholds = (1_000_000, 2_000_000, 4_000_000, 8_000_000, 16_000_000) + validation_checked = all(entry.validation_exists is not None for entry in entries) + summary: dict[str, Any] = { + "manifest": str(output_path.resolve()), + "input_inventory": str(inventory_path.resolve()), + "batch_size": batch_size, + "batch_count": len(batches), + "entry_count": len(entries), + "total_cif_bytes": sum(entry.cif_size for entry in entries), + "maximum_batch_cif_bytes": max(batch_bytes, default=0), + "median_batch_cif_bytes": median(batch_bytes) if batch_bytes else 0, + "batch_cif_size_percentiles": { + name: _percentile(batch_bytes, percentile) + for name, percentile in ( + ("p50", 0.5), + ("p90", 0.9), + ("p95", 0.95), + ("p99", 0.99), + ("maximum", 1.0), + ) + }, + "cif_size_percentiles": { + name: _percentile(cif_sizes, percentile) + for name, percentile in ( + ("p50", 0.5), + ("p90", 0.9), + ("p95", 0.95), + ("p99", 0.99), + ("p99_9", 0.999), + ("maximum", 1.0), + ) + }, + "cif_size_threshold_counts": { + str(threshold): sum(size >= threshold for size in cif_sizes) + for threshold in thresholds + }, + "largest_entries": [ + asdict(entry) + for entry in sorted( + entries, key=lambda entry: entry.cif_size, reverse=True + )[:100] + ], + "validation_checked": validation_checked, + "missing_validation_count": ( + sum(entry.validation_exists is False for entry in entries) + if validation_checked + else None + ), + "missing_validation_entries": ( + [asdict(entry) for entry in entries if entry.validation_exists is False] + if validation_checked + else None + ), + } + summary_path = output_path.with_suffix(output_path.suffix + ".json") + _write_text(summary_path, json.dumps(summary, indent=2, sort_keys=True) + "\n") + return summary + + +def load_manifest(path: Path) -> list[str]: + """Load unique PDB IDs from a newline-delimited manifest.""" + pdb_ids = [ + normalize_pdb_id(line) + for raw_line in path.read_text().splitlines() + if (line := raw_line.strip()) and not line.startswith("#") + ] + duplicates = sorted( + pdb_id for pdb_id, count in Counter(pdb_ids).items() if count > 1 + ) + if duplicates: + raise ValueError(f"duplicate PDB IDs in {path}: {duplicates}") + return pdb_ids + + +def manifest_slice( + pdb_ids: list[str], *, batch_index: int, batch_size: int +) -> list[str]: + """Select one zero-based, fixed-size manifest slice.""" + if batch_index < 0: + raise ValueError("batch_index must be non-negative") + if batch_size < 1: + raise ValueError("batch_size must be positive") + start = batch_index * batch_size + return pdb_ids[start : start + batch_size] + + +def ingest_pdb_batch( + *, + pdb_ids: list[str], + output_root: Path, + cif_root: Path, + validation_root: Path, + force: bool = False, + job_id: str = "local", + batch_index: int = 0, + annotation_cfg: Mapping[str, Any] | None = None, + entry_cfg: Mapping[str, Any] | None = None, + interface_cfg: Mapping[str, Any] | None = None, + mode: str = "all", +) -> tuple[Path, bool]: + """Ingest PDB IDs sequentially and continue after per-entry failures.""" + mode = normalize_ingest_mode(mode) + output_root = output_root.resolve() + batch_prefix = { + "all": "ingest-batch", + "ligands": "ligand-ingest-batch", + "interfaces": "interface-ingest-batch", + }[mode] + metrics_path = ( + output_root / "metrics" / (f"{batch_prefix}-{job_id}-{batch_index:05d}.json") + ) + metrics_path.parent.mkdir(parents=True, exist_ok=True) + payload: dict[str, Any] = { + "job_id": job_id, + "batch_index": batch_index, + "pdb_ids": pdb_ids, + "status": "running", + "mode": mode, + "entries": [], + } + started = time.perf_counter() + had_failures = False + from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + ) + + expected_interface_min_residues = int( + (interface_cfg or {}).get( + "min_interface_residues", DEFAULT_MIN_INTERFACE_RESIDUES + ) + ) + expected_annotate_prodigy = bool( + (interface_cfg or {}).get("annotate_prodigy", True) + ) + try: + for pdb_id in pdb_ids: + entry_started = time.perf_counter() + completed = ( + None + if force + else ( + completed_interface_metrics( + output_root, + pdb_id, + expected_interface_min_residues=( + expected_interface_min_residues + ), + expected_annotate_prodigy=expected_annotate_prodigy, + ) + if mode == "interfaces" + else completed_entry_metrics( + output_root, + pdb_id, + expected_interface_min_residues=( + expected_interface_min_residues if mode == "all" else None + ), + expected_annotate_prodigy=( + expected_annotate_prodigy if mode == "all" else None + ), + expected_ingest_mode=mode, + ) + ) + ) + if completed is not None: + payload["entries"].append( + { + "pdb_id": pdb_id, + "status": "skipped_complete", + "metrics": str(completed), + "wall_seconds": time.perf_counter() - entry_started, + } + ) + continue + try: + entry_metrics = ingest_one_pdb( + pdb_id=pdb_id, + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + force=True, + annotation_cfg=annotation_cfg, + entry_cfg=entry_cfg, + interface_cfg=interface_cfg, + mode=mode, + ) + entry_status = json.loads(entry_metrics.read_text()).get("status") + payload["entries"].append( + { + "pdb_id": pdb_id, + "status": entry_status, + "metrics": str(entry_metrics), + "wall_seconds": time.perf_counter() - entry_started, + } + ) + except Exception as exc: + had_failures = True + payload["entries"].append( + { + "pdb_id": pdb_id, + "status": "failed", + "error": repr(exc), + "traceback": traceback.format_exc(), + "wall_seconds": time.perf_counter() - entry_started, + } + ) + finally: + payload["total_wall_seconds"] = time.perf_counter() - started + write_json_atomic(metrics_path, payload) + payload["status"] = "completed_with_failures" if had_failures else "complete" + finally: + payload["total_wall_seconds"] = time.perf_counter() - started + write_json_atomic(metrics_path, payload) + return metrics_path, had_failures + + +def _default_batch_index() -> int: + return int(os.environ.get("SLURM_ARRAY_TASK_ID", "0")) + + +def _default_job_id() -> str: + return os.environ.get("SLURM_ARRAY_JOB_ID", os.environ.get("SLURM_JOB_ID", "local")) + + +def build_parser() -> argparse.ArgumentParser: + """Build the shared manifest-generation and batch-ingest CLI.""" + parser = argparse.ArgumentParser(description=__doc__) + commands = parser.add_subparsers(dest="command", required=True) + + manifest_parser = commands.add_parser( + "manifest", help="discover source entries and write a balanced manifest" + ) + manifest_parser.add_argument("cif_root", type=Path) + manifest_parser.add_argument("validation_root", type=Path) + manifest_parser.add_argument("output_path", type=Path) + manifest_parser.add_argument("--batch-size", type=int, default=100) + manifest_parser.add_argument("--threads", type=int, default=8) + manifest_parser.add_argument( + "--check-validation", + action="store_true", + help=( + "stat every expected validation XML; normally omit this because " + "each ingest task records exact availability" + ), + ) + + batch_parser = commands.add_parser( + "batch", help="ingest one fixed-size slice of a manifest" + ) + batch_parser.add_argument("manifest", type=Path) + batch_parser.add_argument("output_root", type=Path) + batch_parser.add_argument("--batch-size", type=int, required=True) + batch_parser.add_argument("--batch-index", type=int, default=_default_batch_index()) + batch_parser.add_argument( + "--cif-root", + type=Path, + default=os.environ.get(PDB_NEXTGEN_ROOT_ENV), + required=PDB_NEXTGEN_ROOT_ENV not in os.environ, + ) + batch_parser.add_argument( + "--validation-root", + type=Path, + default=os.environ.get(VALIDATION_ROOT_ENV), + required=VALIDATION_ROOT_ENV not in os.environ, + ) + batch_parser.add_argument( + "--interface-min-residues", + type=int, + default=os.environ.get("PLINDER_INTERFACE_MIN_RESIDUES"), + help=( + "minimum resolved contact residues required on each interface side; " + "defaults to interface.min_interface_residues" + ), + ) + batch_parser.add_argument("--force", action="store_true") + batch_parser.add_argument( + "--mode", + choices=INGEST_MODES, + default="all", + help=( + "ingest ligands and interfaces (all), only ligands, or only " + "interfaces while preserving ligand assets" + ), + ) + return parser + + +def main() -> None: + """Run manifest discovery or one resumable ingest batch.""" + args = build_parser().parse_args() + if args.command == "manifest": + entries = discover_entries( + args.cif_root, + args.validation_root, + check_validation=args.check_validation, + threads=args.threads, + ) + if not entries: + raise FileNotFoundError( + f"no NextGen entry CIFs found under {args.cif_root}" + ) + summary = write_manifest( + entries=entries, + output_path=args.output_path, + batch_size=args.batch_size, + ) + print(json.dumps(summary, indent=2, sort_keys=True)) + return + + pdb_ids = manifest_slice( + load_manifest(args.manifest), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + if args.interface_min_residues is not None and args.interface_min_residues < 1: + raise ValueError("interface minimum residues must be positive") + metrics_path, had_failures = ingest_pdb_batch( + pdb_ids=pdb_ids, + output_root=args.output_root, + cif_root=args.cif_root, + validation_root=args.validation_root, + force=args.force, + job_id=_default_job_id(), + batch_index=args.batch_index, + interface_cfg=( + {"min_interface_residues": args.interface_min_residues} + if args.interface_min_residues is not None + else None + ), + mode=args.mode, + ) + print(metrics_path.read_text(), end="") + if had_failures: + raise SystemExit(1) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/io.py b/src/plinder/data/pipeline/io.py index 0b5fec452..3479bf197 100644 --- a/src/plinder/data/pipeline/io.py +++ b/src/plinder/data/pipeline/io.py @@ -6,11 +6,11 @@ pre-determined location before fetching it from the network. """ -import gzip + import json import os -import shutil from concurrent.futures import ALL_COMPLETED, ThreadPoolExecutor, wait +from datetime import date from pathlib import Path from subprocess import check_output from typing import Any, Literal, Optional, TypeVar @@ -21,14 +21,17 @@ from plinder.core.utils.io import download_alphafold_cif_file, retry from plinder.core.utils.log import setup_logger +from plinder.data.annotations.affinity import candidate_map from plinder.data.pipeline import transform +# RCSB retired its NextGen rsync service in June 2026; PDBj remains an +# official wwPDB rsync mirror for this archive. CIF_PATH = "rsync-nextgen.pdbj.org::ftp_nextgen/data/entries/divided" CIF_GLOB = "*-enrich.cif.gz" -CIF_PORT = "873" VAL_PATH = "rsync.rcsb.org::ftp/validation_reports" VAL_GLOB = "*_validation.xml.gz" -RCSB_PORT = "33444" +CIF_PORT = "873" +VAL_PORT = "33444" KINDS = ["cif", "val"] KIND_TYPES = Literal["cif", "val"] LOG = setup_logger(__name__) @@ -74,208 +77,126 @@ def download_cofactors( return obj +# BindingDB publishes only month-stamped dumps (BindingDB_All_YYYYMM_tsv.zip) with no +# stable "latest" alias, and prunes older months, so the newest is found by probing back +# from the current month (see latest_bindingdb_tsv_url). +BINDINGDB_DOWNLOADS = "https://www.bindingdb.org/rwd/bind/downloads" + + +@retry +def latest_bindingdb_tsv_url(max_lookback_months: int = 12) -> str: + """Resolve the URL of the newest ``BindingDB_All_*_tsv.zip`` dump. + + BindingDB ships only month-stamped dumps with no stable "latest" alias and prunes + older months, so walk back month by month from the current one and return the first + URL that exists. + """ + today = date.today() + year, month = today.year, today.month + for _ in range(max_lookback_months): + url = f"{BINDINGDB_DOWNLOADS}/BindingDB_All_{year}{month:02d}_tsv.zip" + if requests.head(url, allow_redirects=True).status_code == 200: + return url + year, month = (year, month - 1) if month > 1 else (year - 1, 12) + raise ValueError( + f"no BindingDB_All_*_tsv.zip found in the {max_lookback_months} months " + f"up to {today:%Y%m}" + ) + + @retry def download_affinity_data( *, data_dir: Path, - bindingdb_url: str = "https://www.bindingdb.org/bind/downloads/BindingDB_All_202401_tsv.zip", + bindingdb_url: str | None = None, force_update: bool = False, -) -> Any: +) -> dict[str, list[dict[str, Any]]]: """ - Download binding affinity data. + Prepare and read the BindingDB records and strict per-target candidates. Parameters ---------- data_dir : Path the root plinder dir - bindinddb_url : str - bindingdb : url + bindingdb_url : str | None, default=None + direct URL to a ``BindingDB_All_*_tsv.zip`` dump; if None, the latest + published month is resolved from BindingDB's download page. Pass an + explicit URL to pin a specific release for a reproducible build. force_update : bool, default=False if True, re-download data Returns ------- - binding_affinity : dict[str, Any] - binding affinity data + dict[str, list[dict[str, Any]]] + Eligible measurements grouped by reported PDB ID and ligand HET code. + A ligand must still match the target sequence to its receptor chains. """ from io import BytesIO from urllib.request import urlopen from zipfile import ZipFile - affinity_path = data_dir / "dbs" / "affinity" / "affinity.json" - papyrus_raw_affinity_path = ( - data_dir / "dbs" / "affinity" / "papyrus_affinity_raw.tar.gz" - ) - bindingdb_raw_affinity_path = ( - data_dir / "dbs" / "affinity" / "BindingDB_All_202401.tsv" - ) - moad_raw_affinity_path = data_dir / "dbs" / "affinity" / "moad_affinity.csv" + affinity_dir = data_dir / "dbs" / "affinity" + bindingdb_raw_affinity_path = affinity_dir / "BindingDB_All.tsv" + measurements_path = affinity_dir / "measurements.parquet" + candidates_path = affinity_dir / "candidates.parquet" - # Make sub directories - papyrus_raw_affinity_path.parent.mkdir(parents=True, exist_ok=True) - bindingdb_raw_affinity_path.parent.mkdir(parents=True, exist_ok=True) - moad_raw_affinity_path.parent.mkdir(parents=True, exist_ok=True) - if not affinity_path.is_file() or force_update: + affinity_dir.mkdir(parents=True, exist_ok=True) + if force_update or not measurements_path.is_file() or not candidates_path.is_file(): # Download BindingDB if ( not bindingdb_raw_affinity_path.is_file() or bindingdb_raw_affinity_path.stat().st_size == 0 or force_update ): + if bindingdb_url is None: + bindingdb_url = latest_bindingdb_tsv_url() LOG.info(f"download_bindingdb_affinity_data: {bindingdb_url}...") with urlopen(bindingdb_url) as zipresp: with ZipFile(BytesIO(zipresp.read())) as zfile: zfile.extractall(path=bindingdb_raw_affinity_path.parent) - LOG.info("transforming_affinity_data: extracting median affinity") - binding_db_affinity_df = transform.transform_bindingdb_affinity_data( + LOG.info("transforming_affinity_data: retaining Ki/Kd records") + measurements = transform.transform_bindingdb_measurements( raw_affinity_path=bindingdb_raw_affinity_path ) - binding_db_affinity_df["preference"] = 1 - - all_affinity_df = binding_db_affinity_df.drop_duplicates() - all_affinity_df = all_affinity_df[all_affinity_df["pchembl"].notna()] - - all_affinity_df = all_affinity_df.loc[ - all_affinity_df.groupby("pdbid_ligid")["preference"].idxmin() - ] - all_affinity_df = all_affinity_df.set_index("pdbid_ligid") - affinity_json = all_affinity_df[["pchembl"]].to_json() - obj: dict[str, Any] = json.loads(affinity_json) - with affinity_path.open("w") as f: - json.dump(obj, f, indent=4) - else: - with affinity_path.open() as f: - obj = json.load(f) - return obj["pchembl"] - - -@retry -def download_components_cif( - *, - data_dir: Path, - url: str = "https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz", - force_update: bool = False, -) -> Path: - """ - Download components cif. Additionally aggregate - the cif to a dataframe and store as parquet. - - Parameters - ---------- - data_dir : Path - the root plinder dir - url : str - URL to fetch data from - force_update : bool, default=False - if True, re-download data - - Returns - ------- - components_path : Path - path to downloaded components data - """ - components_path = data_dir / "dbs" / "components" / "components.cif" - components_path.parent.mkdir(parents=True, exist_ok=True) - if not components_path.is_file() or force_update: - LOG.info(f"download_components_cif: {url}") - resp = requests.get(url) - resp.raise_for_status() - gz = components_path.parent / "components.cif.gz" - gz.write_bytes(resp.content) - with gzip.open(gz, "rb") as arch: - with components_path.open("wb") as file: - shutil.copyfileobj(arch, file) - components_pqt = data_dir / "dbs" / "components" / "components.parquet" - if not components_pqt.is_file() or force_update: - LOG.info(f"download_components_cif: transforming {components_path}") - df = transform.transform_components_data(raw_components_path=components_path) - df.to_parquet(components_pqt, index=False) - return components_path - - -@retry -def download_ecod_data( - *, - data_dir: Path, - url: str = "http://prodata.swmed.edu/ecod/distributions/ecod.latest.domains.txt", - force_update: bool = False, -) -> Path: - """ - Download ECOD data. - - Parameters - ---------- - data_dir : Path - the root plinder dir - url : str - URL to fetch data from - force_update : bool, default=False - if True, re-download data - - Returns - ------- - ecod_path : Path - path to downloaded ECOD data - """ - raw_ecod_path = data_dir / "dbs" / "ecod" / "ecod_raw.tsv" - raw_ecod_path.parent.mkdir(parents=True, exist_ok=True) - if not raw_ecod_path.is_file() or force_update: - LOG.info(f"download_ecod_data: {url}") - resp = requests.get(url) - resp.raise_for_status() - raw_ecod_path.write_text(resp.text) - ecod_path = data_dir / "dbs" / "ecod" / "ecod.parquet" - if not ecod_path.is_file() or force_update: - LOG.info(f"download_ecod_data: transforming {raw_ecod_path}") - ecod = transform.transform_ecod_data(raw_ecod_path=raw_ecod_path) - ecod.to_parquet(ecod_path, index=False) - return ecod_path - - -@retry -def download_panther_data( - *, - data_dir: Path, - url: str = "http://data.pantherdb.org/ftp/generic_mapping/panther_classifications.tar.gz", - force_update: bool = False, -) -> Path: + candidates = transform.strict_bindingdb_candidates(measurements) + records_tmp = measurements_path.with_suffix(".parquet.tmp") + candidates_tmp = candidates_path.with_suffix(".parquet.tmp") + try: + measurements.to_parquet(records_tmp, index=False) + candidates.to_parquet(candidates_tmp, index=False) + records_tmp.replace(measurements_path) + candidates_tmp.replace(candidates_path) + finally: + records_tmp.unlink(missing_ok=True) + candidates_tmp.unlink(missing_ok=True) + return candidate_map(pd.read_parquet(candidates_path)) + + +def refresh_bundled_ccd( + *, data_dir: Path | None = None, force_update: bool = False +) -> None: + """Sync biotite's bundled CCD (``bt_info``) to the current wwPDB release. + + ``bt_info`` is plinder's single CCD source โ€” atoms and bonds for + ``_get_ccd_atomarray``, and (via RDKit) the reference SMILES used for + cofactor/artifact matching. biotite ships a *frozen* snapshot that can be + stale (e.g. nitro groups stored over-valent, missing 5-char extended codes), + so the pipeline syncs it here with ``biotite.setup_ccd``, which pulls the same + wwPDB dictionary. + + Fails loudly: this rewrites biotite's install directory, so a read-only + ``site-packages`` (or a download failure) raises โ€” deliberately, because a + silent failure would leave CCD lookups on a stale bundle with no fallback. + ``data_dir`` / ``force_update`` are accepted for task-signature compatibility + and ignored (``setup_ccd`` always pulls the latest). """ - Download panther data. Also - partitions panther by trailing character - in uniprot code. - - Parameters - ---------- - data_dir : Path - the root plinder dir - url : str - URL to fetch data from - force_update : bool, default=False - if True, re-download data + from biotite import setup_ccd - Returns - ------- - panther_path : Path - path to downloaded panther data - """ - raw_panther_path = data_dir / "dbs" / "panther" / "panther_raw.tar.gz" - raw_panther_path.parent.mkdir(parents=True, exist_ok=True) - if not raw_panther_path.is_file() or force_update: - LOG.info(f"download_panther_data: {url}") - resp = requests.get(url) - resp.raise_for_status() - raw_panther_path.write_bytes(resp.content) - panther_path = data_dir / "dbs" / "panther" / "panther.parquet" - if not panther_path.is_file() or force_update: - LOG.info(f"download_panther_data: transforming {raw_panther_path}") - panther = transform.transform_panther_data(raw_panther_path=raw_panther_path) - panther["shard"] = panther["uniprotac"].str[-1] - panther.to_parquet(raw_panther_path.parent / "panther.parquet", index=False) - for shard, grp in panther.groupby("shard"): - panther_shard = data_dir / "dbs" / "panther" / f"panther_{shard}.parquet" - grp.to_parquet(panther_shard, index=False) - return panther_path + setup_ccd.main() + LOG.info( + "refresh_bundled_ccd: synced biotite bundled CCD (bt_info) to current wwPDB" + ) @retry @@ -313,103 +234,6 @@ def download_seqres_data( return seqres_path -@retry -def download_kinase_data( - *, - data_dir: Path, - url: str = "https://klifs.net/api/", - force_update: bool = False, -) -> Path: - """ - Download kinase data. - - Parameters - ---------- - data_dir : Path - the root plinder dir - url : str - URL to fetch data from - force_update : bool, default=False - if True, re-download data - - Returns - ------- - kinase_uniprotac_path : Path - location of downloaded kinase data - """ - kinase_info_path = data_dir / "dbs" / "kinase" / "kinase_information.parquet" - if not kinase_info_path.parent.exists() or force_update: - LOG.info(f"download_kinase_data: data_dir={data_dir}") - kinase_info_path.parent.mkdir(exist_ok=True, parents=True) - if not kinase_info_path.is_file() or force_update: - LOG.info(f"download_kinase_data: {url}/kinase_information") - resp = requests.get(f"{url}/kinase_information") - resp.raise_for_status() - kinase_info = pd.DataFrame(resp.json(), dtype=str) - kinase_info.to_parquet(kinase_info_path, index=False) - kinase_ligand_path = data_dir / "dbs" / "kinase" / "kinase_ligand_ccd_codes.parquet" - if not kinase_ligand_path.is_file() or force_update: - LOG.info(f"download_kinase_data: {url}/ligands_list") - resp = requests.get(f"{url}/ligands_list") - resp.raise_for_status() - kinase_ligand = pd.DataFrame(resp.json(), dtype=str) - kinase_ligand.to_parquet(kinase_ligand_path, index=False) - kinase_struc_path = kinase_info_path.parent / "kinase_structures.parquet" - if not kinase_struc_path.is_file() or force_update: - kinase_info = pd.read_parquet(kinase_info_path) - outputs = [] - LOG.info(f"download_kinase_data: {url}/structures_list iteratively...") - for kid in kinase_info["kinase_ID"].unique(): - resp = requests.get(f"{url}/structures_list", params={"kinase_ID": kid}) - if 200 <= resp.status_code < 400: - outputs.extend(resp.json()) - kinase_struc = pd.DataFrame(outputs, dtype=str).drop_duplicates() - kinase_struc.to_parquet(kinase_struc_path, index=False) - kinase_uniprotac_path = kinase_info_path.parent / "kinase_uniprotac.parquet" - if not kinase_uniprotac_path.is_file() or force_update: - LOG.info("download_kinase_data: merging information and structure") - kinase_info = pd.read_parquet(kinase_info_path) - kinase_struc = pd.read_parquet(kinase_struc_path) - df = pd.merge( - kinase_struc, - kinase_info[ - [ - "kinase_ID", - "name", - "HGNC", - "family", - "group", - "kinase_class", - "full_name", - "uniprot", - ] - ], - on="kinase_ID", - how="left", - ) - df["pdb"] = df["pdb"].astype(str).map(str.lower) - df["pdbid_chainid"] = df["pdb"].str.cat(df["chain"], sep="_") - for int_col in [ - "structure_ID", - "kinase_ID", - "missing_atoms", - "missing_residues", - ]: - df[int_col] = df[int_col].astype(int) - for float_col in [ - "rmsd1", - "rmsd2", - "resolution", - "quality_score", - "Grich_distance", - "Grich_rotation", - "Grich_angle", - ]: - df[float_col] = df[float_col].astype(float) - df.to_parquet(kinase_uniprotac_path, index=False) - return kinase_uniprotac_path - - @retry def rsync_rcsb( *, @@ -419,7 +243,7 @@ def rsync_rcsb( pdb_id: Optional[str] = None, ) -> None: """ - Run an RCSB rsync command. + Download PDB source files from the archive's supported rsync mirrors. Parameters ---------- @@ -436,11 +260,13 @@ def rsync_rcsb( if kind == "cif": server = CIF_PATH contents = CIF_GLOB + port = CIF_PORT if pdb_id is not None: suffix = f"pdb_0000{pdb_id}" else: server = VAL_PATH contents = VAL_GLOB + port = VAL_PORT if pdb_id is not None: suffix = pdb_id @@ -450,7 +276,6 @@ def rsync_rcsb( dest = f"{data_dir}/{two_char_code}/" Path(dest).mkdir(exist_ok=True, parents=True) - port = CIF_PORT if kind == "cif" else RCSB_PORT cmd = ( f"rsync -rlpt -z --delete --port={port} --no-perms " f'--include "*/" --include "{contents}" --exclude="*" ' @@ -469,14 +294,18 @@ def list_rcsb( ) -> list[str]: if kind not in KINDS: raise ValueError(f"kind={kind} not in {KINDS}") - server = CIF_PATH if kind == "cif" else VAL_PATH + if kind == "cif": + server = CIF_PATH + port = CIF_PORT + else: + server = VAL_PATH + port = VAL_PORT if two_char_code is not None: server = f"{server}/{two_char_code}/" if pdb_id is not None: server = f"{server}{pdb_id}" else: server = f"{server}/" - port = CIF_PORT if kind == "cif" else RCSB_PORT cmd = f"rsync --port={port} --list-only {server}" LOG.info(f"running: {cmd}") output = check_output(cmd, shell=True, text=True).splitlines() @@ -509,24 +338,6 @@ def get_missing_two_char_codes( return missing -def get_missing_pdb_ids( - *, - kind: KIND_TYPES, - data_dir: Path, - two_char_code: str, -) -> list[str]: - missing = [] - glob = CIF_GLOB if kind == "cif" else VAL_GLOB - for pdb_id in list_rcsb(kind=kind, two_char_code=two_char_code): - pdb_dir = data_dir / two_char_code / pdb_id - if not pdb_dir.is_dir(): - missing.append(pdb_id) - continue - if not len(list(pdb_dir.glob(glob))): - missing.append(pdb_id) - return missing - - @retry def download_alphafold_cif_files( *, diff --git a/src/plinder/data/pipeline/mpqueue.py b/src/plinder/data/pipeline/mpqueue.py deleted file mode 100644 index add6e7711..000000000 --- a/src/plinder/data/pipeline/mpqueue.py +++ /dev/null @@ -1,139 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -#!/usr/bin/env python - -import argparse -import logging -import multiprocessing -import os -import time -from itertools import repeat -from multiprocessing import cpu_count -from subprocess import check_output -from typing import List, Optional - -logging.basicConfig(format="[MPQueue] %(levelname)s: %(message)s", level=logging.DEBUG) - - -class Task: - """A task class""" - - def __init__( - self, command: str, path: str = ".", timeout: Optional[int] = None - ) -> None: - self.command = command - self.path = path - if timeout is not None: - timeout = int(timeout) - self.timeout = timeout - - def run(self) -> None: - """Runs a command in the given path""" - try: - check_output(self.command, shell=True, timeout=self.timeout, cwd=self.path) - except Exception: - pass - - -class MPQueue(object): - """Distributes Tasks to Pool""" - - def __init__( - self, - tasks: List[Task], - num_cpus: int = 0, - maxtasksperchild: Optional[int] = None, - chunksize: int = 1, - ) -> None: - try: - self.num_processes = int(num_cpus) - if self.num_processes < 1: - raise ValueError() - except (ValueError, TypeError): - logging.warning( - "Number of cores not specified or incorrect. Using all cores." - ) - self.num_processes = cpu_count() - 1 - - logging.info(f"MPQueue will use {self.num_processes} cores") - - self.tasks = tasks - self.num_tasks = len(tasks) - self.maxtasksperchild = maxtasksperchild - if maxtasksperchild is not None: - self.maxtasksperchild = int(maxtasksperchild) - self.chunksize = chunksize - - def process(self) -> None: - with multiprocessing.get_context("spawn").Pool( - processes=self.num_processes, - maxtasksperchild=self.maxtasksperchild, - ) as pool: - pool.map( - MPQueue.run_task, - zip(enumerate(self.tasks), repeat(self.num_tasks)), - chunksize=self.chunksize, - ) - - @staticmethod - def run_task(tup: tuple[tuple[int, Task], int]) -> None: - (item, task), total = tup - logging.info(f"running task {item}/{total}: {task.command}") - t0 = time.time() - task.run() - t1 = time.time() - logging.info(f"running task {item}/{total} took {(t1-t0):.2f}s") - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(prog="mpqueue") - parser.add_argument( - "tasks_file_name", - help="A file containing a task for each line", - metavar="tasks_file_name", - ) - parser.add_argument( - "--cores", - "-cores", - "-c", - help="CPU cores to use", - dest="cores", - type=int, - default=0, - ) - parser.add_argument( - "--maxtasksperchild", - "-maxtask", - "-t", - help="Maximum tasks per child process", - dest="maxtasksperchild", - type=int, - default=1, - ) - parser.add_argument( - "--chunksize", - "-chunk", - "-s", - help="Chunksize to pass to Pool.map", - dest="chunksize", - type=int, - default=1, - ) - parser.add_argument( - "--cwd", - default=".", - ) - parser.add_argument( - "--timeout", - help="Timeout in seconds (must be intable)", - default=None, - ) - args = parser.parse_args() - with open(args.tasks_file_name) as handle: - tasks = [] - for line in handle: - if line and not line.startswith("#"): - tasks.append(Task(line.rstrip(os.linesep), args.cwd, args.timeout)) - - queue = MPQueue(tasks, args.cores, args.maxtasksperchild) - queue.process() diff --git a/src/plinder/data/pipeline/pipeline.py b/src/plinder/data/pipeline/pipeline.py index 46612427c..21caf1f7a 100644 --- a/src/plinder/data/pipeline/pipeline.py +++ b/src/plinder/data/pipeline/pipeline.py @@ -1,23 +1,23 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import tempfile from pathlib import Path -from typing import Any, Optional +from typing import Any, Literal, Optional +import pandas as pd from omegaconf import DictConfig from plinder.core.utils.log import setup_logger +from plinder.data import protein_clusters from plinder.data.pipeline import config, tasks, utils +from plinder.data.pipeline.ingest import resolve_source_roots LOG = setup_logger(__name__) class IngestPipeline: """ - Mimic the required metaflow DAG pattern of - - scatter - - compute - - join - by convention in method names. + Configure pipeline stages using scatter, compute, and join methods. scatter methods return lists of lists of primitives compute methods may return something if intended to be joined @@ -26,8 +26,8 @@ class IngestPipeline: Note ---- business logic is implemented in tasks.py. The - Pipeline is merely an interface between configuration - and functions, which can be mirrored in metaflow. + Pipeline is an interface between configuration and task functions. + Slurm execution uses the scripts in scripts/slurm. """ def __init__( @@ -48,6 +48,24 @@ def __init__( self.plinder_dir = Path(self.cfg.data.plinder_dir) LOG.info(f"plinder_dir={self.plinder_dir}") + def _entry_source_roots(self) -> tuple[Path, Path]: + """Resolve configured source archives for entry generation.""" + return resolve_source_roots( + data_dir=self.plinder_dir, + cif_root=self.cfg.source.pdb_nextgen_root or None, + validation_root=self.cfg.source.validation_root or None, + ) + + def _seqres_source(self) -> Path | None: + """Resolve an optional pre-fetched PDB SEQRES input.""" + configured = str(self.cfg.source.seqres_path) + if not configured: + return None + path = Path(configured).expanduser() + if not path.is_absolute(): + path = self.plinder_dir / path + return path.resolve() + def __setstate__(self, state: dict[str, Any]) -> None: self.cfg = config.get_config(config=state.pop("cfg")) for k, v in state.items(): @@ -79,11 +97,66 @@ def download_alternative_datasets(self) -> None: force_update=self.cfg.data.force_update, ) + @utils.ingest_flow_control + def make_protein_sequence_clusters(self) -> None: + protein_clusters.make_protein_sequence_clusters( + data_dir=self.plinder_dir, + scratch_dir=Path(tempfile.gettempdir()), + threads=self.cfg.flow.protein_clustering_cpu, + identity=self.cfg.flow.protein_sequence_cluster_identity, + coverage=self.cfg.flow.protein_cluster_coverage, + force_update=self.cfg.data.force_update, + ) + + @utils.ingest_flow_control + def make_protein_structure_clusters(self) -> None: + protein_clusters.make_protein_structure_clusters( + data_dir=self.plinder_dir, + scratch_dir=Path(tempfile.gettempdir()), + threads=self.cfg.flow.protein_clustering_cpu, + lddt=self.cfg.flow.protein_structure_cluster_lddt, + coverage=self.cfg.flow.protein_cluster_coverage, + force_update=self.cfg.data.force_update, + ) + @utils.ingest_flow_control def make_dbs(self) -> None: + cif_root, _ = self._entry_source_roots() + from plinder.data.pipeline.score import ( + make_foldseek_input_manifest, + plan_linked_apo_scoring, + plan_protein_scoring, + ) + + if self.cfg.foldseek.max_seqs != self.cfg.mmseqs.max_seqs: + raise ValueError( + "Foldseek and MMseqs max_seqs must match in one scoring plan" + ) + plan_protein_scoring( + self.plinder_dir, + pdb_ids=list(self.cfg.context.pdb_ids), + two_char_codes=list(self.cfg.context.two_char_codes), + max_seqs=self.cfg.foldseek.max_seqs, + ) + if "apo" in self.cfg.scorer.sub_databases: + plan_linked_apo_scoring( + self.plinder_dir, + pdb_ids=list(self.cfg.context.pdb_ids), + two_char_codes=list(self.cfg.context.two_char_codes), + max_seqs=self.cfg.foldseek.max_seqs, + ) + cif_root = make_foldseek_input_manifest(self.plinder_dir, cif_root) + scratch_root = Path(tempfile.gettempdir()) / "plinder-full-search-dbs" tasks.make_dbs( data_dir=self.plinder_dir, sub_databases=self.cfg.scorer.sub_databases, + cpu=self.cfg.flow.make_dbs_cpu, + cif_root=cif_root, + seqres_path=self._seqres_source(), + scratch_dir=scratch_root / "work", + build_dir=scratch_root / "build", + index=False, + force_update=self.cfg.data.force_update, ) @utils.ingest_flow_control @@ -91,27 +164,39 @@ def scatter_make_entries(self) -> list[list[str]]: force_update = ( self.cfg.data.force_update or self.cfg.flow.make_entries_force_update ) + cif_root, validation_root = self._entry_source_roots() chunks: list[list[str]] = tasks.scatter_make_entries( data_dir=self.plinder_dir, + cif_root=cif_root, + validation_root=validation_root, batch_size=self.cfg.flow.make_entries_batch_size, two_char_codes=self.cfg.context.two_char_codes, pdb_ids=self.cfg.context.pdb_ids, force_update=force_update, + discovery_threads=self.cfg.source.discovery_threads, + interface_min_residues=self.cfg.interface.min_interface_residues, + interface_annotate_prodigy=self.cfg.interface.annotate_prodigy, + ingest_mode=self.cfg.flow.make_entries_mode, ) return chunks @utils.ingest_flow_control - def make_entries(self, pdb_dirs: list[str]) -> list[str]: + def make_entries(self, pdb_ids: list[str]) -> list[str]: force_update = ( self.cfg.data.force_update or self.cfg.flow.make_entries_force_update ) + cif_root, validation_root = self._entry_source_roots() failed: list[str] = tasks.make_entries( data_dir=self.plinder_dir, - pdb_dirs=pdb_dirs, + pdb_ids=pdb_ids, + cif_root=cif_root, + validation_root=validation_root, force_update=force_update, cpu=self.cfg.flow.make_entries_cpu, annotation_cfg=self.cfg.annotation, entry_cfg=self.cfg.entry, + interface_cfg=self.cfg.interface, + ingest_mode=self.cfg.flow.make_entries_mode, ) return failed @@ -123,50 +208,37 @@ def join_make_entries(self, reruns: list[list[str]]) -> list[str]: return catted @utils.ingest_flow_control - def scatter_structure_qc(self) -> list[list[str]]: - chunks: list[list[str]] = tasks.scatter_structure_qc( + def scatter_collate_entries(self) -> list[list[str]]: + return tasks.scatter_collate_entries( data_dir=self.plinder_dir, - two_char_codes=self.cfg.context.two_char_codes, - batch_size=self.cfg.flow.download_rcsb_files_batch_size, + batch_size=self.cfg.flow.collate_entries_batch_size, + include_ligand_annotations=self.cfg.flow.make_entries_mode != "interfaces", ) - return chunks @utils.ingest_flow_control - def structure_qc(self, two_char_codes: list[str]) -> None: - tasks.structure_qc( + def collate_entries(self, two_char_codes: list[str]) -> None: + tasks.collate_entries( data_dir=self.plinder_dir, two_char_codes=two_char_codes, + cpu=self.cfg.flow.collate_entries_cpu, + memory_limit=self.cfg.flow.collate_entries_memory_limit, ) @utils.ingest_flow_control - def join_structure_qc(self, qcs: list[None]) -> None: - force_update = ( - self.cfg.data.force_update or self.cfg.flow.structure_qc_force_update - ) - utils.create_index( - data_dir=self.plinder_dir, - force_update=force_update, - ) - - @utils.ingest_flow_control - def scatter_make_ligands(self) -> list[list[str]]: - chunks: list[list[str]] = tasks.scatter_make_ligands( + def join_collate_entries(self, outputs: list[None]) -> None: + del outputs + tasks.finalize_entry_collation( data_dir=self.plinder_dir, - batch_size=self.cfg.flow.make_ligands_batch_size, - two_char_codes=self.cfg.context.two_char_codes, - pdb_ids=self.cfg.context.pdb_ids, + cpu=self.cfg.flow.finalize_entries_cpu, + memory_limit=self.cfg.flow.finalize_entries_memory_limit, ) - return chunks - - @utils.ingest_flow_control - def make_ligands(self, pdb_ids: list[str]) -> None: - tasks.make_ligands(data_dir=self.plinder_dir, pdb_ids=pdb_ids) + tasks.publish_binding_affinity(data_dir=self.plinder_dir) @utils.ingest_flow_control def compute_ligand_fingerprints(self) -> None: tasks.compute_ligand_fingerprints( data_dir=self.plinder_dir, - split_char=self.cfg.ligand.ligand_id_split_char, + cofactor_similarity_threshold=self.cfg.ligand.cofactor_similarity_threshold, ) @utils.ingest_flow_control @@ -183,36 +255,97 @@ def make_ligand_scores(self, ligand_ids: list[int]) -> None: tasks.make_ligand_scores( data_dir=self.plinder_dir, ligand_ids=ligand_ids, - save_top_k_similar_ligands=self.cfg.ligand.save_top_k_similar_ligands, - multiply_by=self.cfg.ligand.multiply_by, + minimum_similarity=self.cfg.ligand.minimum_similarity, + number_id_col=self.cfg.ligand.number_id_col, + ) + + @utils.ingest_flow_control + def scatter_make_mhfp6_scores(self) -> list[list[int]]: + # MHFP6 clustering is opt-in: only score when the metric is configured, + # so dropping it from cluster_metrics also skips its all-pairs scoring. + from plinder.data.annotations.get_similarity_scores import MHFP6_METRIC + + if MHFP6_METRIC not in self.cfg.flow.cluster_metrics: + LOG.info( + "scatter_make_mhfp6_scores: MHFP6 not in cluster_metrics; skipping" + ) + return [[]] + ligand_ids: list[list[int]] = tasks.scatter_make_mhfp6_scores( + data_dir=self.plinder_dir, + batch_size=self.cfg.flow.make_ligands_batch_size, + number_id_col=self.cfg.ligand.number_id_col, + ) + return ligand_ids + + @utils.ingest_flow_control + def make_mhfp6_scores(self, ligand_ids: list[int]) -> None: + tasks.make_mhfp6_scores( + data_dir=self.plinder_dir, + ligand_ids=ligand_ids, + minimum_similarity=self.cfg.ligand.minimum_similarity, number_id_col=self.cfg.ligand.number_id_col, ) @utils.ingest_flow_control - def make_mmp_index(self) -> None: - tasks.make_mmp_index(data_dir=self.plinder_dir) + def annotate_ligand_similarity(self) -> None: + tasks.annotate_ligand_similarity( + data_dir=self.plinder_dir, + minimum_similarity=self.cfg.ligand.minimum_similarity, + number_id_col=self.cfg.ligand.number_id_col, + ) + + @utils.ingest_flow_control + def make_ligand_mmp_pairs(self, *, threads: int | None = None) -> None: + tasks.make_ligand_mmp_pairs( + data_dir=self.plinder_dir, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-mmp", + threads=threads or self.cfg.flow.clustering_cpu, + force_update=self.cfg.data.force_update, + ) + + @utils.ingest_flow_control + def make_ccd_ligand_dbs(self, *, threads: int | None = None) -> None: + tasks.make_ccd_ligand_dbs( + data_dir=self.plinder_dir, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-ccd-dbs", + threads=threads or self.cfg.flow.clustering_cpu, + force_update=self.cfg.data.force_update, + minimum_similarity=self.cfg.ligand.minimum_similarity, + ) @utils.ingest_flow_control - def scatter_make_system_archives(self) -> list[list[str]]: - chunks: list[list[str]] = tasks.scatter_make_system_archives( + def scatter_make_canonical_ligand_archives(self) -> list[list[str]]: + chunks: list[list[str]] = tasks.scatter_make_canonical_ligand_archives( data_dir=self.plinder_dir, two_char_codes=self.cfg.context.two_char_codes, + pdb_ids=self.cfg.context.pdb_ids, batch_size=self.cfg.flow.download_rcsb_files_batch_size, ) return chunks @utils.ingest_flow_control - def make_system_archives(self, two_char_codes: list[str]) -> None: - tasks.make_system_archives( + def make_canonical_ligand_archives(self, two_char_codes: list[str]) -> None: + tasks.make_canonical_ligand_archives( data_dir=self.plinder_dir, two_char_codes=two_char_codes, ) + @utils.ingest_flow_control + def finalize_ligand_archives(self) -> None: + from plinder.data.pipeline.score import finalize_ligand_archives + + finalize_ligand_archives(self.plinder_dir) + @utils.ingest_flow_control def make_sub_dbs(self) -> None: + search_databases = list(self.cfg.scorer.sub_databases) + if "holo" in search_databases: + search_databases.append("monomer") tasks.make_sub_dbs( data_dir=self.plinder_dir, - sub_databases=self.cfg.scorer.sub_databases, + sub_databases=search_databases, + cpu=self.cfg.flow.make_sub_dbs_cpu, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-exact-search-dbs", ) @utils.ingest_flow_control @@ -222,15 +355,49 @@ def scatter_run_batch_searches(self) -> list[list[str]]: batch_size=self.cfg.flow.run_batch_searches_batch_size, two_char_codes=self.cfg.context.two_char_codes, pdb_ids=self.cfg.context.pdb_ids, + search_dbs=self.cfg.scorer.sub_databases, ) return chunks @utils.ingest_flow_control def run_batch_searches(self, pdb_ids: list[str]) -> None: - tasks.run_batch_searches( - data_dir=self.plinder_dir, - pdb_ids=pdb_ids, + with tempfile.TemporaryDirectory(prefix="plinder-search-") as scratch: + tasks.run_batch_searches( + data_dir=self.plinder_dir, + pdb_ids=pdb_ids, + scorer_cfg=self.cfg.scorer, + foldseek_cfg=self.cfg.foldseek, + mmseqs_cfg=self.cfg.mmseqs, + cpu=self.cfg.flow.make_scorers_cpu, + scratch_dir=Path(scratch), + force_update=self.cfg.data.force_update, + ) + + @utils.ingest_flow_control + def scatter_map_batch_alignments(self) -> list[tuple[str, list[str]]]: + work: list[tuple[str, list[str]]] = [] + search_databases = list(self.cfg.scorer.sub_databases) + if "apo" in search_databases: + search_databases.insert(search_databases.index("apo") + 1, "interface_apo") + for search_db in search_databases: + chunks = tasks.scatter_missing_alignment_mappings( + data_dir=self.plinder_dir, + batch_size=self.cfg.flow.map_batch_alignments_batch_size, + search_db=search_db, + ) + work.extend((search_db, shards) for shards in chunks if shards) + return work or [(str(self.cfg.scorer.sub_databases[0]), [])] + + @utils.ingest_flow_control + def map_batch_alignments(self, work: tuple[str, list[str]]) -> None: + search_db, shards = work + force_update = self.cfg.data.force_update + tasks.map_batch_alignments( + data_dir=self.plinder_dir, + shards=shards, scorer_cfg=self.cfg.scorer, + force_update=force_update, + search_db=search_db, ) @utils.ingest_flow_control @@ -238,6 +405,8 @@ def scatter_make_batch_scores(self) -> list[list[str]]: chunks: list[list[str]] = tasks.scatter_missing_scores( data_dir=self.plinder_dir, batch_size=self.cfg.flow.make_batch_scores_batch_size, + scorer_cfg=self.cfg.scorer, + search_dbs=self.cfg.scorer.sub_databases, ) return chunks @@ -246,151 +415,500 @@ def make_batch_scores(self, pdb_ids: list[str]) -> None: force_update = ( self.cfg.data.force_update or self.cfg.flow.make_batch_scores_force_update ) - tasks.make_batch_scores( + with tempfile.TemporaryDirectory(prefix="plinder-score-") as scratch: + tasks.make_batch_scores( + data_dir=self.plinder_dir, + pdb_ids=pdb_ids, + scorer_cfg=self.cfg.scorer, + force_update=force_update, + scratch_dir=Path(scratch), + threads=self.cfg.flow.make_batch_scores_cpu, + defer_ligand_3d=True, + ) + + @utils.ingest_flow_control + def scatter_collate_ligand_3d_candidates(self) -> list[list[str]]: + return tasks.scatter_scoring_query_shards( data_dir=self.plinder_dir, - pdb_ids=pdb_ids, - scorer_cfg=self.cfg.scorer, - force_update=force_update, + batch_size=self.cfg.flow.collate_ligand_3d_candidates_batch_size, ) @utils.ingest_flow_control - def scatter_collate_partitions(self) -> list[list[str]]: - chunks: list[list[str]] = tasks.scatter_collate_partitions() - return chunks + def collate_ligand_3d_candidates(self, shards: list[str]) -> None: + tasks.collate_ligand_3d_candidates( + data_dir=self.plinder_dir, + shards=shards, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-ligand-3d-candidates", + threads=self.cfg.flow.make_ligand_3d_scores_cpu, + ) @utils.ingest_flow_control - def collate_partitions(self, partition: list[str]) -> None: - tasks.collate_partitions(data_dir=self.plinder_dir, partition=partition) + def plan_ligand_3d_scores(self) -> None: + from plinder.data.pipeline.score import plan_ligand_3d_batches + + plan_ligand_3d_batches( + self.plinder_dir, + batch_size=self.cfg.flow.make_ligand_3d_scores_batch_size, + threads=self.cfg.flow.make_ligand_3d_scores_cpu, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-ligand-3d-plan", + ) @utils.ingest_flow_control - def scatter_make_components_and_communities(self) -> list[list[tuple[str, int]]]: + def scatter_make_ligand_3d_scores(self) -> list[list[int]]: + return tasks.scatter_ligand_3d_score_batches(data_dir=self.plinder_dir) + + @utils.ingest_flow_control + def make_ligand_3d_scores(self, batch_indices: list[int]) -> None: + from plinder.data.pipeline.score import _ligand_3d_batch + force_update = ( - self.cfg.data.force_update or self.cfg.flow.make_components_force_update + self.cfg.data.force_update or self.cfg.flow.make_batch_scores_force_update ) - chunks: list[ - list[tuple[str, int]] - ] = tasks.scatter_make_components_and_communities( + for batch_index in batch_indices: + pairs = _ligand_3d_batch( + self.plinder_dir, + batch_index, + self.cfg.flow.make_ligand_3d_scores_batch_size, + ) + tasks.make_ligand_3d_scores( + data_dir=self.plinder_dir, + pairs=pairs, + batch_index=batch_index, + scorer_cfg=self.cfg.scorer, + force_update=force_update, + scratch_dir=( + Path(tempfile.gettempdir()) + / "plinder-ligand-3d-score" + / str(batch_index) + ), + threads=self.cfg.flow.make_ligand_3d_scores_cpu, + ) + + @utils.ingest_flow_control + def scatter_collate_ligand_3d_scores(self) -> list[list[str]]: + return tasks.scatter_scoring_query_shards( data_dir=self.plinder_dir, - metrics=self.cfg.flow.cluster_metrics, - thresholds=self.cfg.flow.cluster_thresholds, - stop_on_cluster=self.cfg.flow.make_components_stop_on_cluster, - skip_existing_clusters=not force_update, + batch_size=self.cfg.flow.collate_ligand_3d_scores_batch_size, ) - return chunks @utils.ingest_flow_control - def make_components_and_communities( - self, metric_thresholds: list[tuple[str, int]] - ) -> None: - force_update = ( - self.cfg.data.force_update or self.cfg.flow.make_components_force_update + def collate_ligand_3d_scores(self, shards: list[str]) -> None: + tasks.collate_ligand_3d_scores( + data_dir=self.plinder_dir, + shards=shards, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-ligand-3d-collate", + threads=self.cfg.flow.make_ligand_3d_scores_cpu, ) - tasks.make_components_and_communities( + + @utils.ingest_flow_control + def scatter_merge_ligand_3d_scores(self) -> list[list[str]]: + return tasks.scatter_scoring_query_shards( data_dir=self.plinder_dir, - metric_threshold=metric_thresholds, - skip_existing_clusters=not force_update, + batch_size=self.cfg.flow.merge_ligand_3d_scores_batch_size, ) @utils.ingest_flow_control - def scatter_make_splits(self) -> list[list[tuple[DictConfig, str]]]: - chunks: list[list[tuple[DictConfig, str]]] = tasks.scatter_make_splits( + def merge_ligand_3d_scores(self, shards: list[str]) -> None: + force_update = ( + self.cfg.data.force_update or self.cfg.flow.make_batch_scores_force_update + ) + tasks.merge_ligand_3d_scores( data_dir=self.plinder_dir, - split_config_dir=self.cfg.flow.split_config_dir, + shards=shards, + scorer_cfg=self.cfg.scorer, + force_update=force_update, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-ligand-3d-merge", + threads=self.cfg.flow.make_ligand_3d_scores_cpu, ) - return chunks @utils.ingest_flow_control - def make_splits(self, cfg_and_path: list[tuple[DictConfig, str]]) -> None: - tasks.make_splits(data_dir=self.plinder_dir, cfg_and_path=cfg_and_path) + def finalize_scores(self) -> None: + from plinder.data.pipeline.score import finalize_ligand_3d_artifacts + + finalize_ligand_3d_artifacts(self.plinder_dir) @utils.ingest_flow_control - def scatter_compute_ligand_leakage(self) -> list[list[tuple[str, str, str]]]: - chunks: list[list[tuple[str, str, str]]] = tasks.scatter_compute_ligand_leakage( + def scatter_export_ligand_similarity_scores(self) -> list[list[str]]: + return tasks.scatter_scoring_query_shards( data_dir=self.plinder_dir, - test_leakage=self.cfg.flow.test_leakage, + batch_size=self.cfg.flow.collate_ligand_3d_scores_batch_size, ) - return chunks @utils.ingest_flow_control - def compute_ligand_leakage(self, inputs: list[tuple[str, str, str]]) -> None: - tasks.compute_ligand_leakage( - data_dir=self.plinder_dir, - inputs=inputs, + def export_ligand_similarity_scores(self, shards: list[str]) -> None: + from plinder.data.pipeline.score import export_ligand_similarity_scores_batch + + export_ligand_similarity_scores_batch( + self.plinder_dir, + output_dir=(self.plinder_dir / "exports" / "ligand_similarity_scores"), + shards=shards, + scratch_dir=( + Path(tempfile.gettempdir()) / "plinder-ligand-similarity-export" + ), + threads=self.cfg.flow.make_ligand_3d_scores_cpu, ) @utils.ingest_flow_control - def scatter_compute_protein_leakage(self) -> list[list[tuple[str, str, str]]]: - chunks: list[ - list[tuple[str, str, str]] - ] = tasks.scatter_compute_protein_leakage( - data_dir=self.plinder_dir, - test_leakage=self.cfg.flow.test_leakage, + def finalize_ligand_similarity_scores(self) -> None: + from plinder.data.pipeline.score import finalize_ligand_similarity_scores + + finalize_ligand_similarity_scores( + self.plinder_dir, + source_dir=(self.plinder_dir / "exports" / "ligand_similarity_scores"), + output=self.plinder_dir / "exports" / "ligand_similarity_scores.parquet", + scratch_dir=( + Path(tempfile.gettempdir()) / "plinder-ligand-similarity-finalize" + ), + threads=self.cfg.flow.make_ligand_3d_scores_cpu, ) - return chunks @utils.ingest_flow_control - def compute_protein_leakage(self, inputs: list[tuple[str, str, str]]) -> None: - tasks.compute_protein_leakage( - data_dir=self.plinder_dir, - inputs=inputs, + def scatter_collate_alignments(self) -> list[list[str]]: + return tasks.scatter_collate_alignments(data_dir=self.plinder_dir) + + @utils.ingest_flow_control + def collate_alignments(self, partition: list[str]) -> None: + tasks.collate_alignments(data_dir=self.plinder_dir, partition=partition) + + @utils.ingest_flow_control + def finalize_alignments(self) -> None: + from plinder.data.pipeline.score import finalize_alignment_artifacts + + finalize_alignment_artifacts(self.plinder_dir) + + @utils.ingest_flow_control + def plan_score_batches(self) -> None: + from plinder.data.pipeline.score import plan_score_batches + + plan_score_batches( + self.plinder_dir, + batch_size=self.cfg.flow.make_batch_scores_batch_size, + threads=self.cfg.flow.make_batch_scores_cpu, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-score-plan", + max_query_protein_chains=self.cfg.scorer.max_query_protein_chains, + max_query_proper_ligand_chains=( + self.cfg.scorer.max_query_proper_ligand_chains + ), ) @utils.ingest_flow_control - def scatter_make_links(self) -> list[list[str]]: - chunks: list[list[str]] = tasks.scatter_make_links( - data_dir=self.plinder_dir, - search_dbs=self.cfg.scorer.sub_databases, + def plan_interface_scores(self) -> None: + from plinder.data.pipeline.score import plan_interface_scoring + + plan_interface_scoring( + self.plinder_dir, + batch_size=self.cfg.flow.make_interface_scores_batch_size, ) - return chunks @utils.ingest_flow_control - def make_links(self, search_dbs: list[str]) -> None: - tasks.make_links( - data_dir=self.plinder_dir, - search_dbs=search_dbs, + def scatter_make_interface_scores(self) -> list[list[str]]: + from plinder.data.pipeline.score import ( + INTERFACE_SCORE_WORK_RELATIVE, + _load_interface_score_plan, + ) + + plan = _load_interface_score_plan(self.plinder_dir) + work = ( + pd.read_parquet( + self.plinder_dir / INTERFACE_SCORE_WORK_RELATIVE, + columns=["shard"], + )["shard"] + .astype(str) + .tolist() ) + batch_size = int(plan["batch_size"]) + return [ + work[start : start + batch_size] + for start in range(0, len(work), batch_size) + ] or [[]] @utils.ingest_flow_control - def make_linked_structures(self) -> None: - force_update = ( - self.cfg.data.force_update - or self.cfg.flow.make_linked_structures_force_update + def make_interface_scores(self, shards: list[str]) -> None: + if not shards: + return + from plinder.data.pipeline.score import score_interface_qcov_shards + + score_interface_qcov_shards( + self.plinder_dir, + shards=shards, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-interface-scores", + threads=self.cfg.flow.make_interface_scores_cpu, + memory_limit=self.cfg.flow.make_interface_scores_memory_limit, + force_update=self.cfg.data.force_update, + ) + + @utils.ingest_flow_control + def finalize_interface_scores(self) -> None: + from plinder.data.pipeline.score import finalize_interface_similarity_scores + + finalize_interface_similarity_scores( + self.plinder_dir, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-interface-finalize", + threads=self.cfg.flow.make_interface_scores_cpu, + memory_limit=self.cfg.flow.make_interface_scores_memory_limit, ) - tasks.make_linked_structures( + + @utils.ingest_flow_control + def scatter_collate_partitions(self) -> list[list[str]]: + chunks: list[list[str]] = tasks.scatter_collate_partitions() + # Holo scores are already published as two-character query shards by + # merge_ligand_3d_scores. Only linked apo/pred scores still use this + # partition collation path. + chunks = [ + chunk + for chunk in chunks + if chunk + and chunk[0] in self.cfg.scorer.sub_databases + and chunk[0] in {"apo", "pred"} + ] + return chunks or [[]] + + @utils.ingest_flow_control + def collate_partitions(self, partition: list[str]) -> None: + tasks.collate_partitions( data_dir=self.plinder_dir, - search_dbs=self.cfg.flow.sub_databases, - cpu=self.cfg.flow.make_linked_structures_cpu, - force_update=force_update, + partition=partition, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-score-partitions", + threads=self.cfg.flow.collate_partitions_cpu, + memory_limit=self.cfg.flow.collate_partitions_memory_limit, ) @utils.ingest_flow_control - def scatter_score_linked_structures(self) -> list[list[tuple[str, str]]]: - chunks: list[list[tuple[str, str]]] = tasks.scatter_score_linked_structures( + def make_linked_apo_structures(self) -> None: + if "apo" not in self.cfg.scorer.sub_databases: + LOG.info("make_linked_apo_structures: apo scoring is disabled") + return + tasks.make_linked_apo_structures( data_dir=self.plinder_dir, - search_dbs=self.cfg.flow.sub_databases, - batch_size=self.cfg.flow.score_linked_structures_batch_size, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-linked-apo", + threads=self.cfg.flow.collate_partitions_cpu, + memory_limit=self.cfg.flow.collate_partitions_memory_limit, + ) + + def _cluster_entities( + self, + ) -> list[tuple[Literal["ligand", "interface"], list[str]]]: + entities: list[tuple[Literal["ligand", "interface"], list[str]]] = [ + ("ligand", list(self.cfg.flow.cluster_metrics)) + ] + entities.append(("interface", ["interface_qcov", "interface_side_qcov"])) + return entities + + @utils.ingest_flow_control + def plan_clusters(self) -> None: + from plinder.data.pipeline.score import plan_clustering + + for entity_type, metrics in self._cluster_entities(): + plan_clustering( + self.plinder_dir, + metrics=metrics, + thresholds=list(self.cfg.flow.cluster_thresholds), + source_batch_size=self.cfg.flow.symmetric_edge_source_batch_size, + cover_batch_size=1, + symmetric_bucket_count=self.cfg.flow.symmetric_edge_bucket_count, + entity_type=entity_type, + ) + + @utils.ingest_flow_control + def scatter_make_symmetric_edge_fragments(self) -> list[dict[str, Any]]: + from plinder.data import clusters + + work: list[dict[str, Any]] = [] + for entity_type, _ in self._cluster_entities(): + plan = clusters.load_symmetric_edge_plan( + self.plinder_dir, + entity_type=entity_type, + ) + work.extend( + {"entity_type": entity_type, "batches": [batch]} + for batch in plan["batches"] + ) + return work or [{}] + + @utils.ingest_flow_control + def make_symmetric_edge_fragments(self, work: dict[str, Any]) -> None: + if not work: + return + tasks.make_symmetric_edge_fragments( + data_dir=self.plinder_dir, + batches=work["batches"], + scratch_dir=Path(tempfile.gettempdir()) / "plinder-symmetric-fragments", + threads=self.cfg.flow.clustering_cpu, + force_update=self.cfg.data.force_update, + entity_type=work["entity_type"], + ) + + @utils.ingest_flow_control + def scatter_make_symmetric_edge_shards(self) -> list[dict[str, Any]]: + from plinder.data import clusters + + work: list[dict[str, Any]] = [] + for entity_type, _ in self._cluster_entities(): + plan = clusters.load_symmetric_edge_plan( + self.plinder_dir, + entity_type=entity_type, + ) + for metric in plan["metrics"]: + for bucket in range(int(plan["bucket_count"])): + work.append( + { + "entity_type": entity_type, + "metric_buckets": [(str(metric), bucket)], + } + ) + return work or [{}] + + @utils.ingest_flow_control + def make_symmetric_edge_shards(self, work: dict[str, Any]) -> None: + if not work: + return + tasks.make_symmetric_edge_shards( + data_dir=self.plinder_dir, + metric_buckets=work["metric_buckets"], + scratch_dir=Path(tempfile.gettempdir()) / "plinder-symmetric-edges", + threads=self.cfg.flow.clustering_cpu, + force_update=self.cfg.data.force_update, + entity_type=work["entity_type"], + ) + + @utils.ingest_flow_control + def scatter_make_component_reductions(self) -> list[Any]: + work: list[dict[str, Any]] = [] + for entity_type, metrics in self._cluster_entities(): + batches = tasks.scatter_component_reduction_sources( + data_dir=self.plinder_dir, + metrics=metrics, + batch_size=self.cfg.flow.component_reduction_source_batch_size, + entity_type=entity_type, + ) + work.extend( + {"entity_type": entity_type, "metrics": metrics, "sources": batch} + for batch in batches + if batch + ) + return work or [{}] + + @utils.ingest_flow_control + def make_component_reductions(self, work: Any) -> None: + if not work: + return + entity_type = work["entity_type"] + metrics = work["metrics"] + source_paths = work["sources"] + tasks.make_component_reductions( + data_dir=self.plinder_dir, + source_paths=source_paths, + metrics=metrics, + thresholds=self.cfg.flow.cluster_thresholds, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-component-reductions", + force_update=self.cfg.data.force_update, + metric_workers=self.cfg.flow.component_reduction_metric_workers, + entity_type=entity_type, ) - return chunks @utils.ingest_flow_control - def score_linked_structures(self, system_ids: list[tuple[str, str]]) -> None: + def merge_component_reductions(self) -> None: + for entity_type, metrics in self._cluster_entities(): + tasks.merge_component_reductions( + data_dir=self.plinder_dir, + metrics=metrics, + thresholds=self.cfg.flow.cluster_thresholds, + entity_type=entity_type, + ) + + @utils.ingest_flow_control + def scatter_make_set_covers(self) -> list[Any]: + force_update = ( + self.cfg.data.force_update or self.cfg.flow.make_components_force_update + ) + work: list[dict[str, Any]] = [] + for entity_type, metrics in self._cluster_entities(): + batches = tasks.scatter_make_set_covers( + data_dir=self.plinder_dir, + metrics=metrics, + thresholds=self.cfg.flow.cluster_thresholds, + stop_on_cluster=self.cfg.flow.make_components_stop_on_cluster, + skip_existing_clusters=not force_update, + entity_type=entity_type, + ) + work.extend( + {"entity_type": entity_type, "metric_threshold": batch} + for batch in batches + if batch + ) + return work or [{}] + + @utils.ingest_flow_control + def make_set_covers(self, work: Any) -> None: force_update = ( - self.cfg.data.force_update - or self.cfg.flow.score_linked_structures_force_update + self.cfg.data.force_update or self.cfg.flow.make_components_force_update ) - tasks.score_linked_structures( + if not work: + return + entity_type = work["entity_type"] + metric_thresholds = work["metric_threshold"] + tasks.make_set_covers( data_dir=self.plinder_dir, - search_dbs=self.cfg.flow.sub_databases, - system_ids=system_ids, - cpu=self.cfg.flow.score_linked_structures_cpu, - force_update=force_update, + metric_threshold=metric_thresholds, + skip_existing_clusters=not force_update, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-set-covers", + threads=self.cfg.flow.clustering_cpu, + entity_type=entity_type, ) - return @utils.ingest_flow_control - def join_score_linked_structures(self, outputs: list[None]) -> None: - utils.mp_pack_linked_structures(data_dir=self.plinder_dir, structures=False) - utils.consolidate_linked_scores(data_dir=self.plinder_dir) + def scatter_make_directed_set_covers(self) -> list[Any]: + force_update = ( + self.cfg.data.force_update or self.cfg.flow.make_components_force_update + ) + work: list[dict[str, Any]] = [] + for entity_type, metrics in self._cluster_entities(): + batches = tasks.scatter_make_directed_set_covers( + data_dir=self.plinder_dir, + metrics=metrics, + thresholds=self.cfg.flow.cluster_thresholds, + stop_on_cluster=self.cfg.flow.make_components_stop_on_cluster, + skip_existing=not force_update, + entity_type=entity_type, + ) + work.extend( + {"entity_type": entity_type, "metric_threshold": batch} + for batch in batches + if batch + ) + return work or [{}] + + @utils.ingest_flow_control + def make_directed_set_covers(self, work: Any) -> None: + force_update = ( + self.cfg.data.force_update or self.cfg.flow.make_components_force_update + ) + if not work: + return + entity_type = work["entity_type"] + metric_thresholds = work["metric_threshold"] + tasks.make_directed_set_covers( + data_dir=self.plinder_dir, + metric_threshold=metric_thresholds, + skip_existing=not force_update, + scratch_dir=Path(tempfile.gettempdir()) / "plinder-directed-set-covers", + threads=self.cfg.flow.clustering_cpu, + entity_type=entity_type, + ) + + @utils.ingest_flow_control + def summarize_clusters(self) -> None: + for entity_type, metrics in self._cluster_entities(): + tasks.summarize_clusters( + data_dir=self.plinder_dir, + metrics=metrics, + thresholds=self.cfg.flow.cluster_thresholds, + entity_type=entity_type, + ) + + @utils.ingest_flow_control + def finalize_index(self) -> None: + tasks.finalize_index(data_dir=self.plinder_dir) def run_stage(self, stage: str) -> None: """ diff --git a/src/plinder/data/pipeline/public_release.py b/src/plinder/data/pipeline/public_release.py new file mode 100644 index 000000000..efcb05f64 --- /dev/null +++ b/src/plinder/data/pipeline/public_release.py @@ -0,0 +1,166 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Build a clean public release tree from a working ingest.""" + +from __future__ import annotations + +import argparse +import os +import shutil +import tempfile +from pathlib import Path + +from plinder.core.release import RELEASE_PATHS, RELEASE_TABLES + +_FILE_ARTIFACTS = ( + *(table["artifact"] for table in RELEASE_TABLES.values()), + "ligand_similarity_scores", + "interface_similarity_scores", + "interface_half_similarity_scores", +) +_PARQUET_DIRECTORIES = ( + "protein_similarity_scores", + "monomer_similarity_scores", + "ligand_archives", + "ligand_scores", + "alignment_cigars", +) +_SAMPLING_DIRECTORIES = ("ligand_sampling", "interface_sampling") +_SEARCH_DATABASES = ( + "holo_mmseqs", + "holo_foldseek", + "monomer_mmseqs", + "monomer_foldseek", +) +# Monomer artifacts exist only when the ingest had monomer chains to search. +_OPTIONAL = {"monomer_similarity_scores", "monomer_mmseqs", "monomer_foldseek"} + + +def _public_files(source: Path) -> list[Path]: + files = {Path(RELEASE_PATHS[name]) for name in _FILE_ARTIFACTS} + for name in _PARQUET_DIRECTORIES: + directory = source / RELEASE_PATHS.get(name, name) + if not directory.is_dir(): + if name in _OPTIONAL: + continue + raise FileNotFoundError(directory) + files.update(path.relative_to(source) for path in directory.rglob("*.parquet")) + for name in _SAMPLING_DIRECTORIES: + directory = source / RELEASE_PATHS.get(name, name) + if not directory.is_dir(): + raise FileNotFoundError(directory) + for cover in ("set_cover", "directed_set_cover"): + files.update( + path.relative_to(source) + for path in (directory / cover).glob("metric=*/threshold=*.parquet") + ) + + database_root = source / RELEASE_PATHS["search_databases"] + for name in _SEARCH_DATABASES: + directory = database_root / name + if not directory.is_dir(): + if name in _OPTIONAL: + continue + raise FileNotFoundError(directory) + files.update( + path.relative_to(source) + for path in directory.rglob("*") + if path.is_file() and path.suffix != ".json" + ) + shadowed = database_root / "shadowed_entries.parquet" + if shadowed.is_file(): + files.add(shadowed.relative_to(source)) + overlay = database_root / "weekly_delta" + if overlay.is_dir(): + files.update( + path.relative_to(source) + for path in overlay.rglob("*") + if path.is_file() and path.suffix != ".json" + ) + + missing = [str(source / path) for path in files if not (source / path).is_file()] + if missing: + raise FileNotFoundError(f"missing public release files: {missing[:10]}") + included = {source / item for item in files} + for relative in files: + path = source / relative + if path.is_symlink(): + if Path(os.readlink(path)).is_absolute(): + raise ValueError(f"absolute link in public release: {path}") + if path.resolve() not in included: + raise ValueError( + f"search database link leaves the public release: {path}" + ) + return sorted(files) + + +def prepare_public_release( + source: Path, destination: Path, *, replace: bool = False, copy: bool = False +) -> int: + """Stage only public files beside an ingest; return the number of files.""" + source = source.resolve(strict=True) + if destination.is_symlink(): + raise ValueError("public release destination cannot be a symlink") + destination = destination.parent.resolve() / destination.name + if ( + source == destination + or source in destination.parents + or destination in source.parents + ): + raise ValueError("working and public release directories must be separate") + if destination.exists() and not replace: + raise FileExistsError(destination) + if destination.exists() and not destination.is_dir(): + raise NotADirectoryError(destination) + files = _public_files(source) + destination.parent.mkdir(parents=True, exist_ok=True) + staging = Path( + tempfile.mkdtemp(prefix=f".{destination.name}-", dir=destination.parent) + ) + previous = staging.with_name(staging.name + "-previous") + try: + for relative in files: + original = source / relative + target = staging / relative + target.parent.mkdir(parents=True, exist_ok=True) + if original.is_symlink(): + target.symlink_to(os.readlink(original)) + elif copy: + shutil.copy2(original, target) + else: + os.link(original, target) + if destination.exists(): + destination.rename(previous) + try: + staging.rename(destination) + except OSError: + if previous.exists(): + previous.rename(destination) + raise + if previous.exists(): + shutil.rmtree(previous) + finally: + if staging.exists(): + shutil.rmtree(staging) + return len(files) + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("working", type=Path, help="completed working ingest") + parser.add_argument("public", type=Path, help="separate public release directory") + parser.add_argument( + "--replace", action="store_true", help="replace an existing public tree" + ) + parser.add_argument( + "--copy", action="store_true", help="copy bytes instead of hard-linking" + ) + args = parser.parse_args() + count = prepare_public_release( + args.working, args.public, replace=args.replace, copy=args.copy + ) + print(f"Prepared {count} public files in {args.public}") + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/score.py b/src/plinder/data/pipeline/score.py new file mode 100644 index 000000000..51a4486af --- /dev/null +++ b/src/plinder/data/pipeline/score.py @@ -0,0 +1,8335 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Shared CLI for sharded protein search and derived scoring.""" + +from __future__ import annotations + +import argparse +import hashlib +import heapq +import json +import math +import os +from collections.abc import Iterable, Mapping +from pathlib import Path +from shutil import copyfile, rmtree +from textwrap import dedent +from time import perf_counter +from typing import Any, cast + +import pandas as pd +import pyarrow as pa +import pyarrow.compute as pc +import pyarrow.parquet as pq + +from plinder.core.scores.mapping import cigar_alignment_sql +from plinder.core.scores.metrics import ( + DEFAULT_CLUSTER_METRICS, + is_chemical_cluster_metric, + maximum_weight_bipartite_assignment, +) +from plinder.core.utils import schemas +from plinder.core.utils.files import write_json_atomic +from plinder.core.utils.log import setup_logger +from plinder.data import clusters, databases +from plinder.data.annotations.interface_utils import DEFAULT_MIN_INTERFACE_RESIDUES +from plinder.data.pipeline import collate, config, tasks + +LOG = setup_logger(__name__) + +MANIFEST_RELATIVE = Path("manifests/protein_scoring_queries.parquet") +PLAN_RELATIVE = Path("manifests/protein_scoring_plan.json") +LINKED_APO_QUERY_MANIFEST_RELATIVE = Path("manifests/linked_apo_queries.parquet") +INTERFACE_APO_QUERY_MANIFEST_RELATIVE = Path( + "manifests/interface_apo_search_queries.parquet" +) +LINKED_APO_PLAN_RELATIVE = Path("manifests/linked_apo_plan.json") +FOLDSEEK_INPUT_RELATIVE = Path("manifests/foldseek_createdb_inputs.tsv") +SCORE_WORK_RELATIVE = Path("manifests/protein_scoring_work.parquet") +LIGAND_3D_CANDIDATE_MANIFEST_RELATIVE = Path("manifests/ligand_3d_candidates.parquet") +LIGAND_3D_WORK_RELATIVE = Path("manifests/ligand_3d_work.parquet") +LIGAND_3D_RETRY_WORK_RELATIVE = Path("manifests/ligand_3d_retry_work.parquet") +LIGAND_3D_PAIR_VALIDATION_RELATIVE = Path("scores/ligand_3d_pair_validation.json") +LIGAND_ARCHIVE_MANIFEST_RELATIVE = Path("ligand_archives/manifest.json") +DROPPED_QUERY_RELATIVE = Path("manifests/dropped_queries.parquet") +SCORE_REPAIR_RELATIVE = Path("manifests/score_repair.parquet") +BOUNDED_SCORE_REPAIR_RELATIVE = Path("manifests/bounded_score_repair.parquet") +SCORE_REPAIR_LIGAND_3D_RELATIVE = Path("manifests/score_repair_ligand_3d.parquet") +SCORE_REPAIR_DROP_DIR_RELATIVE = Path("manifests/score_repair_query_drops") +SCORE_REPAIR_DROP_RELATIVE = Path("manifests/score_repair_incomplete_queries.parquet") +INTERFACE_SCORE_WORK_RELATIVE = Path("manifests/interface_scoring_work.parquet") +INTERFACE_SCORE_PLAN_RELATIVE = Path("manifests/interface_scoring_plan.json") +INTERFACE_SCORE_REPAIR_RELATIVE = Path("manifests/interface_scoring_repair.parquet") +INTERFACE_SCORE_REPAIR_PLAN_RELATIVE = Path("manifests/interface_scoring_repair.json") +INTERFACE_SCORE_ROOT_RELATIVE = Path("interface_scores") +INTERFACE_SCORE_REPAIR_ROOT_RELATIVE = Path("interface_score_repairs") +INTERFACE_SIMILARITY_EXPORT_RELATIVE = Path( + "exports/interface_similarity_scores.parquet" +) +INTERFACE_HALF_SIMILARITY_EXPORT_RELATIVE = Path( + "exports/interface_half_similarity_scores.parquet" +) +LIGAND_POCKET_QCOV_REPRESENTATIVE_ROOT_RELATIVE = Path( + "scores/ligand_pocket_qcov_representatives" +) +LIGAND_POCKET_SCORE_WORK_RELATIVE = Path( + "manifests/ligand_pocket_scoring_queries.parquet" +) +LIGAND_POCKET_SCORE_PLAN_RELATIVE = Path("manifests/ligand_pocket_scoring_plan.json") +DEFAULT_CLUSTER_THRESHOLDS = (30, 50, 70, 90, 100) +MINIMUM_STORED_INTERFACE_SIDE_SIMILARITY = min(DEFAULT_CLUSTER_THRESHOLDS) + + +def _atomic_parquet(frame: pd.DataFrame, path: Path) -> None: + path.parent.mkdir(exist_ok=True, parents=True) + temporary = path.with_suffix(path.suffix + ".tmp") + frame.to_parquet(temporary, index=False) + temporary.replace(path) + + +def _source_signature(path: Path) -> dict[str, int | str]: + stat = path.stat() + return { + "path": str(path.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + + +def _same_file_signature(stored: Any, current: dict[str, int | str]) -> bool: + return isinstance(stored, dict) and all( + stored.get(key) == current[key] for key in ("size", "mtime_ns") + ) + + +def dropped_query_ids(data_dir: Path) -> set[str]: + """Return PDB IDs intentionally retained only as scoring targets.""" + path = data_dir / DROPPED_QUERY_RELATIVE + if not path.is_file(): + return set() + frame = pd.read_parquet(path, columns=["pdb_id"]) + return set(frame["pdb_id"].dropna().astype(str)) + + +def active_scoring_query_ids(data_dir: Path) -> set[str]: + """Return planned derived-score queries after intentional query drops.""" + work = pd.read_parquet(data_dir / SCORE_WORK_RELATIVE, columns=["pdb_id"]) + return set(work["pdb_id"].dropna().astype(str)).difference( + dropped_query_ids(data_dir) + ) + + +def published_scoring_query_ids(data_dir: Path) -> set[str]: + """Return full queries plus bounded reciprocal queries with published rows.""" + query_ids = active_scoring_query_ids(data_dir) + bounded = data_dir / BOUNDED_SCORE_REPAIR_RELATIVE + if bounded.is_file(): + planned = set( + pd.read_parquet(data_dir / SCORE_WORK_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ] + .dropna() + .astype(str) + ) + dropped = dropped_query_ids(data_dir) + frame = pd.read_parquet(bounded, columns=["pdb_id", "repair_mode"]) + bounded_ids = set( + frame.loc[frame["repair_mode"].eq("bounded"), "pdb_id"].dropna().astype(str) + ).intersection(planned, dropped) + repair_started_ns = bounded.stat().st_mtime_ns + query_ids.update( + pdb_id + for pdb_id in bounded_ids + if _score_repair_query_is_current( + data_dir, pdb_id, repair_started_ns=repair_started_ns + ) + ) + return query_ids + + +def _load_pdb_id_manifest(path: Path) -> list[str]: + """Load a PDB-ID column from Parquet or a newline-delimited ingest manifest.""" + if not path.is_file(): + raise FileNotFoundError(path) + if path.suffix == ".parquet": + frame = pd.read_parquet(path, columns=["pdb_id"]) + values = frame["pdb_id"].dropna().astype(str).str.lower().tolist() + else: + from plinder.data.pipeline.ingest import load_manifest + + values = load_manifest(path) + if len(values) != len(set(values)): + raise ValueError(f"PDB manifest contains duplicate IDs: {path}") + return cast(list[str], values) + + +def _packed_score_query_ids( + data_dir: Path, + query_ids: set[str], + *, + threads: int, + memory_limit: str, +) -> set[str]: + """Return requested queries that have rows in the packed holo score store.""" + if not query_ids: + return set() + paths = sorted( + { + data_dir / "scores/search_db=holo" / f"{pdb_id[1:3]}.parquet" + for pdb_id in query_ids + } + ) + paths = [path for path in paths if path.is_file()] + if not paths: + return set() + + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.register( + "requested_queries", + pd.DataFrame({"query_entry": sorted(query_ids)}), + ) + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in paths) + observed = connection.sql( + f""" + SELECT DISTINCT split_part(scores.query_system, '__', 1) AS query_entry + FROM read_parquet( + [{paths_sql}], union_by_name=true, hive_partitioning=false + ) AS scores + INNER JOIN requested_queries + ON split_part(scores.query_system, '__', 1) + = requested_queries.query_entry + """ + ).df() + connection.close() + return set(observed["query_entry"].astype(str)) + + +def _packed_candidate_query_ids( + data_dir: Path, + query_ids: set[str], + *, + threads: int, + memory_limit: str, +) -> set[str]: + """Return requested queries present in packed ligand-3D candidates.""" + if not query_ids: + return set() + paths = sorted( + { + data_dir + / "scores/ligand_3d_candidate_shards" + / f"shard={pdb_id[1:3]}.parquet" + for pdb_id in query_ids + } + ) + paths = [path for path in paths if path.is_file()] + if not paths: + return set() + + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.register( + "requested_queries", + pd.DataFrame({"query_entry": sorted(query_ids)}), + ) + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in paths) + observed = connection.sql( + f""" + SELECT DISTINCT candidates.query_entry + FROM read_parquet( + [{paths_sql}], union_by_name=true, hive_partitioning=false + ) AS candidates + INNER JOIN requested_queries USING (query_entry) + """ + ).df() + connection.close() + return set(observed["query_entry"].astype(str)) + + +def _query_eligible_entry_ids( + annotation: pd.DataFrame, + entry_chains: pd.DataFrame, + *, + max_query_protein_chains: int, + max_query_proper_ligand_chains: int, +) -> set[str]: + """Return entries with at least one query-eligible holo system. + + The ligand limit applies only to proper ligand instances. Keeping this + calculation at system granularity avoids excluding a useful query because + its system also contains ions, waters, artifacts, or other non-proper + ligands. + """ + required = { + "entry_pdb_id", + "system_id", + "system_type", + "system_protein_chains_asym_id", + "ligand_id", + "ligand_is_proper", + } + missing = required.difference(annotation.columns) + if missing: + raise ValueError(f"annotation is missing query eligibility columns: {missing}") + holo = annotation.loc[ + annotation["system_type"].astype(str).eq("holo"), list(required) + ].copy() + if holo.empty: + return set() + keys = ["entry_pdb_id", "system_id"] + chain_required = {"entry_pdb_id", "chain_asym_id", "chain_receptor_type"} + missing_chains = chain_required.difference(entry_chains.columns) + if missing_chains: + raise ValueError( + f"entry chains are missing eligibility columns: {missing_chains}" + ) + protein_chains = { + (str(row.entry_pdb_id), str(row.chain_asym_id)) + for row in entry_chains.loc[ + entry_chains["chain_receptor_type"].fillna("").astype(str).eq("protein") + ].itertuples(index=False) + } + system_chains = holo.drop_duplicates(keys).set_index(keys)[ + "system_protein_chains_asym_id" + ] + system_protein_counts = pd.Series( + { + (entry_id, system_id): len( + { + str(instance_chain) + for instance_chain in ( + chains + if isinstance(chains, Iterable) + and not isinstance(chains, (str, bytes)) + else [] + ) + if (str(entry_id), str(instance_chain).split(".", 1)[-1]) + in protein_chains + } + ) + for (entry_id, system_id), chains in system_chains.items() + }, + name="protein_chains", + ) + system_protein_counts.index = system_protein_counts.index.set_names(keys) + systems = system_protein_counts.to_frame() + proper = holo["ligand_is_proper"].fillna(False).astype(bool) + proper_counts = ( + holo.loc[proper] + .groupby(keys, observed=True, sort=False)["ligand_id"] + .nunique() + .rename("proper_ligand_chains") + ) + systems = systems.join(proper_counts, how="left").fillna( + {"proper_ligand_chains": 0} + ) + eligible = systems[ + systems["protein_chains"].gt(0) + & systems["protein_chains"].le(max_query_protein_chains) + & systems["proper_ligand_chains"].gt(0) + & systems["proper_ligand_chains"].le(max_query_proper_ligand_chains) + ] + return set(eligible.index.get_level_values("entry_pdb_id").astype(str)) + + +def _assign_repair_batches( + records: list[dict[str, Any]], + *, + batch_size: int, + index_offset: int, +) -> int: + """Balance repair work while keeping every batch below its row limit.""" + batch_count = math.ceil(len(records) / batch_size) + heap = [(0, 0, index_offset + index) for index in range(batch_count)] + heapq.heapify(heap) + for record in sorted( + records, + key=lambda item: (-int(item["estimated_work"]), str(item["pdb_id"])), + ): + load, count, index = heapq.heappop(heap) + record["repair_batch_index"] = index + count += 1 + if count < batch_size: + heapq.heappush(heap, (load + int(record["estimated_work"]), count, index)) + return batch_count + + +def plan_score_repair( + data_dir: Path, + *, + affected_manifest: Path, + additional_full_query_manifest: Path | None = None, + additional_target_query_manifest: Path | None = None, + output_path: Path | None = None, + batch_size: int = 10, + target_batch_size: int | None = None, + threads: int = 4, + scratch_dir: Path | None = None, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Plan full-query and target-only rescoring for affected PDB entries. + + Extra full queries are rescored against all targets. Extra target queries + are checked against affected targets even if their old hits disappeared. + """ + if target_batch_size is None: + target_batch_size = batch_size + if min(batch_size, target_batch_size, threads) < 1: + raise ValueError("repair batch size and threads must be positive") + affected = set(_load_pdb_id_manifest(affected_manifest)) + if not affected: + raise ValueError("affected-entry repair manifest is empty") + protein_queries = set( + pd.read_parquet(data_dir / MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ).difference(dropped_query_ids(data_dir)) + prior_plan = _load_plan(data_dir) + max_query_protein_chains = int(prior_plan["score_max_query_protein_chains"]) + max_query_proper_ligand_chains = int( + prior_plan["score_max_query_proper_ligand_chains"] + ) + annotation = pd.read_parquet( + data_dir / "index/annotation_table.parquet", + columns=[ + "entry_pdb_id", + "system_id", + "system_type", + "system_protein_chains_asym_id", + "ligand_id", + "ligand_is_proper", + ], + ) + entry_chains = pd.read_parquet( + data_dir / "index/entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_receptor_type"], + ) + eligible_queries = _query_eligible_entry_ids( + annotation, + entry_chains, + max_query_protein_chains=max_query_protein_chains, + max_query_proper_ligand_chains=max_query_proper_ligand_chains, + ) + active = protein_queries.intersection(eligible_queries) + planned_active = active_scoring_query_ids(data_dir) + if active != planned_active: + raise RuntimeError( + "the protein-scoring work manifest does not match the repaired index; " + "rerun plan-score-batches before planning score repair" + ) + requested_additional_full = ( + set(_load_pdb_id_manifest(additional_full_query_manifest)) + if additional_full_query_manifest is not None + else set() + ) + additional_full = requested_additional_full.intersection(active) + full_queries = affected.intersection(active).union(additional_full) + additional_target_queries = ( + ( + set(_load_pdb_id_manifest(additional_target_query_manifest)) + if additional_target_query_manifest is not None + else set() + ) + .intersection(active) + .difference(full_queries) + ) + existing_affected_queries = { + pdb_id + for pdb_id in affected + if ( + data_dir / "dbs" / "subdbs" / "search_db=holo" / f"{pdb_id}.parquet" + ).is_file() + } + inactive_affected = affected.difference(active) + existing_affected_queries.update( + _packed_score_query_ids( + data_dir, + inactive_affected, + threads=threads, + memory_limit=memory_limit, + ) + ) + existing_affected_queries.update( + _packed_candidate_query_ids( + data_dir, + inactive_affected, + threads=threads, + memory_limit=memory_limit, + ) + ) + inactive_queries = existing_affected_queries.difference(active) + alignment_paths = sorted( + (data_dir / "alignment_cigars" / "search_db=holo").glob( + "alignment_type=*/shard=*.parquet" + ) + ) + if not alignment_paths: + raise FileNotFoundError("no mapped holo alignment shards found") + + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + if scratch_dir is not None: + scratch_dir.mkdir(exist_ok=True, parents=True) + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.register( + "affected_targets", pd.DataFrame({"target_entry": sorted(affected)}) + ) + connection.register("active_queries", pd.DataFrame({"query_entry": sorted(active)})) + connection.register( + "affected_queries", pd.DataFrame({"affected_query": sorted(full_queries)}) + ) + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in alignment_paths) + hits = connection.sql( + f""" + SELECT + alignments.query_entry, + list_sort( + list(DISTINCT alignments.target_entry) + FILTER (WHERE affected_targets.target_entry IS NOT NULL) + ) AS target_entries, + count(*) FILTER ( + WHERE affected_targets.target_entry IS NOT NULL + )::BIGINT AS target_alignment_rows, + count(*) FILTER ( + WHERE affected_queries.affected_query IS NOT NULL + )::BIGINT AS full_alignment_rows + FROM read_parquet([{paths_sql}], union_by_name=true) AS alignments + INNER JOIN active_queries USING (query_entry) + LEFT JOIN affected_targets USING (target_entry) + LEFT JOIN affected_queries + ON alignments.query_entry = affected_queries.affected_query + WHERE affected_targets.target_entry IS NOT NULL + OR affected_queries.affected_query IS NOT NULL + GROUP BY alignments.query_entry + """ + ).df() + connection.close() + + targets_by_query: dict[str, list[str]] = {} + work_by_query: dict[str, int] = {} + if not hits.empty: + for row in hits.itertuples(index=False): + query_id = str(row.query_entry) + target_entries = row.target_entries + targets_by_query[query_id] = ( + list(map(str, target_entries)) + if isinstance(target_entries, Iterable) + and not isinstance(target_entries, (str, bytes)) + else [] + ) + work_by_query[query_id] = ( + int(row.full_alignment_rows) + if query_id in full_queries + else int(row.target_alignment_rows) + ) + + for query_id in additional_target_queries: + targets_by_query[query_id] = sorted( + set(targets_by_query.get(query_id, [])) | affected + ) + work_by_query[query_id] = max(1, work_by_query.get(query_id, 0)) + + missing_cache_queries = { + pdb_id + for pdb_id in set(targets_by_query).difference(full_queries) + if not all( + path.is_file() for path in _score_repair_query_paths(data_dir, pdb_id) + ) + } + full_queries.update(missing_cache_queries) + + all_queries = sorted( + set(targets_by_query).union(full_queries).union(inactive_queries) + ) + if not all_queries: + raise ValueError("no active score queries are affected by the repair") + score_work_path = data_dir / SCORE_WORK_RELATIVE + full_work = {pdb_id: work_by_query.get(pdb_id, 1) for pdb_id in full_queries} + if score_work_path.is_file(): + score_work = pd.read_parquet( + score_work_path, columns=["pdb_id", "estimated_work"] + ) + for row in score_work.itertuples(index=False): + pdb_id = str(row.pdb_id) + if pdb_id in full_queries: + full_work[pdb_id] = max( + full_work.get(pdb_id, 1), max(1, int(row.estimated_work)) + ) + records: list[dict[str, Any]] = [ + { + "pdb_id": pdb_id, + "repair_mode": ( + "full" + if pdb_id in full_queries + else "drop" + if pdb_id in inactive_queries + else "targets" + ), + "target_pdb_ids": ( + [] + if pdb_id in full_queries or pdb_id in inactive_queries + else targets_by_query[pdb_id] + ), + "affected_target_count": ( + 0 + if pdb_id in full_queries or pdb_id in inactive_queries + else len(targets_by_query[pdb_id]) + ), + "estimated_work": ( + full_work.get(pdb_id, 1) + if pdb_id in full_queries + else 1 + if pdb_id in inactive_queries + else max(1, work_by_query[pdb_id]) + ), + "shard": pdb_id[1:3], + } + for pdb_id in all_queries + ] + + full_records = [record for record in records if record["repair_mode"] == "full"] + target_records = [record for record in records if record["repair_mode"] != "full"] + full_batch_count = _assign_repair_batches( + full_records, + batch_size=batch_size, + index_offset=0, + ) + target_batch_count = _assign_repair_batches( + target_records, + batch_size=target_batch_size, + index_offset=full_batch_count, + ) + batch_count = full_batch_count + target_batch_count + + frame = pd.DataFrame(records).sort_values( + ["repair_batch_index", "estimated_work", "pdb_id"], + ascending=[True, False, True], + ignore_index=True, + ) + output = output_path or data_dir / SCORE_REPAIR_RELATIVE + _atomic_parquet(frame, output) + summary = { + "status": "complete", + "affected_manifest": _source_signature(affected_manifest), + "additional_full_query_manifest": ( + _source_signature(additional_full_query_manifest) + if additional_full_query_manifest is not None + else None + ), + "additional_target_query_manifest": ( + _source_signature(additional_target_query_manifest) + if additional_target_query_manifest is not None + else None + ), + "output": _source_signature(output), + "affected_entry_count": len(affected), + "additional_full_query_count": len(additional_full), + "ignored_additional_full_query_count": len( + requested_additional_full.difference(active) + ), + "full_query_count": len(full_queries), + "cache_missing_full_query_count": len(missing_cache_queries), + "dropped_query_count": len(inactive_queries), + "target_only_query_count": ( + len(all_queries) - len(full_queries) - len(inactive_queries) + ), + "query_count": len(all_queries), + "query_shard_count": int(frame["shard"].nunique()) if not frame.empty else 0, + "batch_size": max(batch_size, target_batch_size), + "full_query_batch_size": batch_size, + "full_query_batch_count": full_batch_count, + "target_query_batch_size": target_batch_size, + "target_query_batch_count": target_batch_count, + "batch_count": batch_count, + } + write_json_atomic(output.with_suffix(".json"), summary) + return summary + + +def plan_bounded_score_repair( + data_dir: Path, + *, + pdb_manifest: Path, + batch_size: int = 10, + threads: int = 4, + scratch_dir: Path | None = None, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Plan reciprocal rows for queries retained only as scoring targets. + + A dropped query is evaluated only against entries for which it already has + a positive-pocket target-side candidate. This bounds pathological queries + without making the stored directed score graph appear one-sided. + """ + if min(batch_size, threads) < 1: + raise ValueError("bounded repair batch size and threads must be positive") + dropped_path = data_dir / DROPPED_QUERY_RELATIVE + if not dropped_path.is_file(): + raise FileNotFoundError(dropped_path) + dropped = pd.read_parquet(dropped_path, columns=["pdb_id", "stage"]) + derived_drops = set( + dropped.loc[dropped["stage"].eq("derived_scoring"), "pdb_id"] + .dropna() + .astype(str) + ) + requested = set(_load_pdb_id_manifest(pdb_manifest)) + invalid = sorted(requested.difference(derived_drops)) + if invalid: + raise ValueError( + f"bounded repairs require derived-scoring query drops: {invalid[:20]}" + ) + request_signature = _source_signature(pdb_manifest) + if not requested: + raise ValueError("bounded score-repair query set is empty") + + candidate_paths = sorted( + (data_dir / "scores/ligand_3d_candidate_shards").glob("shard=*.parquet") + ) + if not candidate_paths: + raise FileNotFoundError("no query-sharded ligand 3D candidates found") + candidate_signatures = [_source_signature(path) for path in candidate_paths] + + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + if scratch_dir is not None: + scratch_dir.mkdir(exist_ok=True, parents=True) + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.register( + "requested_queries", pd.DataFrame({"pdb_id": sorted(requested)}) + ) + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in candidate_paths) + started = perf_counter() + LOG.info( + "bounded score-repair planning: scanning candidate_shards=%d " + "requested_queries=%d", + len(candidate_paths), + len(requested), + ) + incoming = connection.sql( + f""" + WITH reciprocal_targets AS ( + SELECT DISTINCT + candidates.target_entry AS pdb_id, + candidates.query_entry AS target_pdb_id, + candidates.target_system AS query_system_id, + candidates.target_ligand_id AS query_ligand_id, + candidates.query_system AS target_system_id, + candidates.query_ligand_id AS target_ligand_id + FROM read_parquet([{paths_sql}], union_by_name=true) AS candidates + INNER JOIN requested_queries + ON candidates.target_entry = requested_queries.pdb_id + WHERE candidates.query_entry != candidates.target_entry + AND candidates.pocket_qcov > 0 + ) + SELECT + pdb_id, + list_sort(list(DISTINCT target_pdb_id)) AS target_pdb_ids, + list_sort(list(DISTINCT query_system_id)) AS query_system_ids, + list_sort(list(DISTINCT query_ligand_id)) AS query_ligand_ids, + list_sort(list(DISTINCT target_system_id)) AS target_system_ids, + list_sort(list(DISTINCT target_ligand_id)) AS target_ligand_ids, + count(*)::BIGINT AS estimated_work + FROM reciprocal_targets + GROUP BY pdb_id + ORDER BY pdb_id + """ + ).df() + connection.close() + if candidate_signatures != [_source_signature(path) for path in candidate_paths]: + raise RuntimeError( + "ligand 3D candidates changed during bounded repair planning" + ) + LOG.info( + "bounded score-repair planning: scan complete planned_queries=%d " + "elapsed_seconds=%.1f", + len(incoming), + perf_counter() - started, + ) + + records = [ + { + "pdb_id": str(row.pdb_id), + "repair_mode": "bounded", + "target_pdb_ids": list(map(str, row.target_pdb_ids)), + "query_system_ids": list(map(str, row.query_system_ids)), + "query_ligand_ids": list(map(str, row.query_ligand_ids)), + "target_system_ids": list(map(str, row.target_system_ids)), + "target_ligand_ids": list(map(str, row.target_ligand_ids)), + "affected_target_count": len(row.target_pdb_ids), + "estimated_work": max(1, int(row.estimated_work)), + "shard": str(row.pdb_id)[1:3], + } + for row in incoming.itertuples(index=False) + ] + if not records: + raise ValueError("no dropped query has a reciprocal positive-pocket target") + batch_count = _assign_repair_batches(records, batch_size=batch_size, index_offset=0) + frame = pd.DataFrame(records).sort_values( + ["repair_batch_index", "estimated_work", "pdb_id"], + ascending=[True, False, True], + ignore_index=True, + ) + output = data_dir / BOUNDED_SCORE_REPAIR_RELATIVE + _atomic_parquet(frame, output) + report = { + "status": "complete", + "requested_queries": request_signature, + "candidate_shards": { + "count": len(candidate_signatures), + "total_size": sum(int(item["size"]) for item in candidate_signatures), + "newest_mtime_ns": max( + int(item["mtime_ns"]) for item in candidate_signatures + ), + "signature": hashlib.sha256( + json.dumps( + candidate_signatures, sort_keys=True, separators=(",", ":") + ).encode() + ).hexdigest(), + }, + "requested_query_count": len(requested), + "planned_query_count": len(frame), + "queries_without_incoming_candidates": sorted( + requested.difference(frame["pdb_id"].astype(str)) + ), + "target_relation_count": int(frame["affected_target_count"].sum()), + "reciprocal_candidate_count": int(frame["estimated_work"].sum()), + "query_shard_count": int(frame["shard"].nunique()), + "batch_size": batch_size, + "batch_count": batch_count, + "output": _source_signature(output), + } + write_json_atomic(output.with_suffix(".json"), report) + return report + + +def _score_repair_batch( + manifest_path: Path, *, batch_index: int, batch_size: int +) -> list[dict[str, Any]]: + if batch_index < 0 or batch_size < 1: + raise ValueError("repair batch index and size must be positive") + frame = pd.read_parquet(manifest_path) + selected = frame[frame["repair_batch_index"].eq(batch_index)] + if len(selected) > batch_size: + raise ValueError( + f"repair batch {batch_index} contains {len(selected)} rows; " + f"batch size is {batch_size}" + ) + return cast(list[dict[str, Any]], selected.to_dict("records")) + + +def _score_repair_query_paths(data_dir: Path, pdb_id: str) -> tuple[Path, Path, Path]: + return ( + data_dir / "dbs/subdbs/search_db=holo" / f"{pdb_id}.parquet", + data_dir + / "scores/ligand_3d_candidates/search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet", + data_dir + / "scores/ligand_pair_scores/search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet", + ) + + +def _score_repair_query_is_current( + data_dir: Path, pdb_id: str, *, repair_started_ns: int +) -> bool: + try: + return all( + path.stat().st_mtime_ns > repair_started_ns + for path in _score_repair_query_paths(data_dir, pdb_id) + ) + except OSError: + return False + + +def _score_repair_run_id(repair_manifest: Path) -> str: + """Return a stable identifier for one immutable repair manifest.""" + signature = json.dumps( + _source_signature(repair_manifest), sort_keys=True, separators=(",", ":") + ) + return hashlib.sha256(signature.encode()).hexdigest()[:16] + + +def _score_repair_marker_dir(data_dir: Path, repair_manifest: Path) -> Path: + """Keep resource-limit markers isolated by repair run.""" + return ( + data_dir + / SCORE_REPAIR_DROP_DIR_RELATIVE + / _score_repair_run_id(repair_manifest) + ) + + +def _score_repair_marked_targets( + data_dir: Path, + repair_manifest: Path, +) -> set[str]: + """Load and validate target-query drop markers for one repair run.""" + marker_dir = _score_repair_marker_dir(data_dir, repair_manifest) + repair_run_id = _score_repair_run_id(repair_manifest) + marked_targets: set[str] = set() + if not marker_dir.is_dir(): + return marked_targets + for path in sorted(marker_dir.glob("*.json")): + if path.name.endswith(".tmp.json"): + continue + payload = json.loads(path.read_text()) + pdb_id = str(payload.get("pdb_id", "")) + if ( + payload.get("repair_run_id") != repair_run_id + or payload.get("repair_mode") not in {"targets", "bounded"} + or not pdb_id + or path.stem != pdb_id + ): + raise ValueError(f"invalid target repair drop marker: {path}") + marked_targets.add(pdb_id) + return marked_targets + + +def repair_target_score_remainders( + data_dir: Path, + *, + repair_manifest: Path, + batch_index: int, + batch_size: int, + scorer_cfg: Any, + scratch_dir: Path, + threads: int, +) -> dict[str, Any]: + """Drop a timed-out target query and resume the rest of its batch.""" + repairs = _score_repair_batch( + repair_manifest, batch_index=batch_index, batch_size=batch_size + ) + repair_started_ns = repair_manifest.stat().st_mtime_ns + marked_targets = _score_repair_marked_targets(data_dir, repair_manifest) + for repair in repairs: + if str(repair["repair_mode"]) == "drop": + for path in _score_repair_query_paths(data_dir, str(repair["pdb_id"])): + path.unlink(missing_ok=True) + incomplete = [ + repair + for repair in repairs + if str(repair["repair_mode"]) != "drop" + and str(repair["pdb_id"]) not in marked_targets + and not _score_repair_query_is_current( + data_dir, + str(repair["pdb_id"]), + repair_started_ns=repair_started_ns, + ) + ] + if not incomplete: + return { + "status": "complete", + "batch_index": batch_index, + "dropped_query": None, + "resumed_query_count": 0, + } + invalid_modes = sorted( + { + str(repair["repair_mode"]) + for repair in incomplete + if str(repair["repair_mode"]) not in {"targets", "bounded"} + } + ) + if invalid_modes: + raise ValueError( + f"target remainder repair received non-target modes: {invalid_modes}" + ) + + stalled = incomplete[0] + stalled_pdb_id = str(stalled["pdb_id"]) + for path in _score_repair_query_paths(data_dir, stalled_pdb_id): + path.unlink(missing_ok=True) + marker = ( + _score_repair_marker_dir(data_dir, repair_manifest) / f"{stalled_pdb_id}.json" + ) + write_json_atomic( + marker, + { + "pdb_id": stalled_pdb_id, + "repair_run_id": _score_repair_run_id(repair_manifest), + "repair_batch_index": batch_index, + "repair_mode": str(stalled["repair_mode"]), + "reason": "resource_limit", + }, + ) + remainder = incomplete[1:] + if remainder: + tasks.repair_batch_scores( + data_dir=data_dir, + repairs=remainder, + scorer_cfg=scorer_cfg, + scratch_dir=scratch_dir, + threads=threads, + ) + return { + "status": "complete", + "batch_index": batch_index, + "dropped_query": stalled_pdb_id, + "resumed_query_count": len(remainder), + } + + +def finalize_score_repair_queries( + data_dir: Path, + *, + repair_manifest: Path, + max_new_drops: int, +) -> dict[str, Any]: + """Validate repaired queries and record only resource-limited tail queries.""" + if max_new_drops < 0: + raise ValueError("max_new_drops must be non-negative") + repairs = pd.read_parquet(repair_manifest) + required = {"pdb_id", "repair_mode"} + missing = sorted(required.difference(repairs.columns)) + if missing: + raise ValueError(f"repair manifest is missing columns {missing}") + repair_started_ns = repair_manifest.stat().st_mtime_ns + incomplete_by_mode: dict[str, set[str]] = {} + for row in repairs.itertuples(index=False): + mode = str(row.repair_mode) + pdb_id = str(row.pdb_id) + if mode == "drop" or _score_repair_query_is_current( + data_dir, pdb_id, repair_started_ns=repair_started_ns + ): + continue + incomplete_by_mode.setdefault(mode, set()).add(pdb_id) + + marked_targets = _score_repair_marked_targets(data_dir, repair_manifest) + incomplete_targets = incomplete_by_mode.get( + "targets", set() + ) | incomplete_by_mode.get("bounded", set()) + unexpected_targets = sorted(incomplete_targets.difference(marked_targets)) + if unexpected_targets: + raise ValueError( + "target score repairs remain incomplete without resource-limit markers: " + f"{unexpected_targets[:20]}" + ) + stale_markers = sorted(marked_targets.difference(incomplete_targets)) + if stale_markers: + raise ValueError( + f"target repair drop markers unexpectedly have current outputs: " + f"{stale_markers[:20]}" + ) + invalid_modes = sorted( + set(incomplete_by_mode).difference({"full", "targets", "bounded"}) + ) + if invalid_modes: + raise ValueError(f"unsupported incomplete repair modes: {invalid_modes}") + + new_drops = marked_targets | incomplete_by_mode.get("full", set()) + if len(new_drops) > max_new_drops: + raise ValueError( + f"score repair would drop {len(new_drops)} queries, exceeding " + f"the configured limit {max_new_drops}" + ) + for pdb_id in new_drops: + for path in _score_repair_query_paths(data_dir, pdb_id): + path.unlink(missing_ok=True) + + existing_columns = ["pdb_id", "stage", "reason", "details"] + existing = pd.DataFrame(columns=existing_columns) + preserved_drops: set[str] = set() + existing_drop_path = data_dir / DROPPED_QUERY_RELATIVE + if existing_drop_path.is_file(): + existing = pd.read_parquet(existing_drop_path) + missing = sorted(set(existing_columns).difference(existing.columns)) + if missing: + raise ValueError(f"existing dropped-query manifest is missing {missing}") + preserved_drops = set( + existing.loc[existing["stage"].eq("derived_scoring"), "pdb_id"].astype(str) + ) + requested_drops = sorted(preserved_drops | new_drops) + source = data_dir / SCORE_REPAIR_DROP_RELATIVE + _atomic_parquet(pd.DataFrame({"pdb_id": requested_drops}), source) + existing_ids = set(existing["pdb_id"].astype(str)) + newly_recorded = sorted(new_drops.difference(existing_ids)) + details = json.dumps({"source_manifest": source.name}, sort_keys=True) + additions = pd.DataFrame( + [ + { + "pdb_id": pdb_id, + "stage": "derived_scoring", + "reason": "resource_limit", + "details": details, + } + for pdb_id in newly_recorded + ], + columns=existing_columns, + ) + dropped = pd.concat([existing[existing_columns], additions], ignore_index=True) + if dropped["pdb_id"].astype(str).duplicated().any(): + raise ValueError("a query cannot be dropped at multiple stages") + dropped = dropped.sort_values("pdb_id", ignore_index=True) + plan_path = data_dir / PLAN_RELATIVE + if not plan_path.is_file(): + raise FileNotFoundError(plan_path) + plan = json.loads(plan_path.read_text()) + _atomic_parquet(dropped, existing_drop_path) + stage_counts = { + str(stage): int(count) + for stage, count in dropped.groupby("stage", dropna=False).size().items() + } + plan["dropped_queries"] = _source_signature(existing_drop_path) + plan["dropped_query_counts"] = { + **stage_counts, + "total": len(dropped), + } + write_json_atomic(plan_path, plan) + dropped_report = { + "new": len(newly_recorded), + "derived_scoring": stage_counts.get("derived_scoring", 0), + "total": len(dropped), + } + report = { + "status": "complete", + "new_target_query_drops": len(marked_targets), + "new_full_query_drops": len(incomplete_by_mode.get("full", set())), + "new_query_drops": len(new_drops), + "preserved_query_drops": len(preserved_drops), + "dropped_queries": dropped_report, + } + write_json_atomic(source.with_suffix(".json"), report) + return report + + +def _score_repair_shard_batch( + manifest_path: Path, *, batch_index: int, batch_size: int +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("repair shard batch index and size must be positive") + shards = sorted( + set(pd.read_parquet(manifest_path, columns=["shard"])["shard"].astype(str)) + ) + start = batch_index * batch_size + return shards[start : start + batch_size] + + +def plan_score_repair_ligand_3d( + data_dir: Path, + *, + repair_manifest: Path, + batch_size: int, + threads: int, + scratch_dir: Path, + memory_limit: str = "8GB", +) -> dict[str, Any]: + """Plan only canonical ligand pairs absent from the existing score cache.""" + if min(batch_size, threads) < 1: + raise ValueError("repair ligand batch size and threads must be positive") + shards = sorted( + set(pd.read_parquet(repair_manifest, columns=["shard"])["shard"].astype(str)) + ) + candidate_paths = [ + data_dir / "scores/ligand_3d_pair_candidate_shards" / f"shard={shard}.parquet" + for shard in shards + ] + cached_paths = [ + data_dir / "scores/ligand_3d_by_query" / f"{shard}.parquet" for shard in shards + ] + missing_inputs = [ + path for path in [*candidate_paths, *cached_paths] if not path.is_file() + ] + if missing_inputs: + raise FileNotFoundError( + f"missing ligand 3D repair inputs: {missing_inputs[:10]}" + ) + scratch_dir.mkdir(exist_ok=True, parents=True) + import duckdb + + connection = duckdb.connect() + annotation = data_dir / "index/annotation_table.parquet" + temporary = scratch_dir / "score-repair-ligand-3d.parquet" + temporary.unlink(missing_ok=True) + ligand_sizes = scratch_dir / "ligand-sizes.parquet" + ligand_sizes.unlink(missing_ok=True) + shard_scratch = scratch_dir / "missing-shards" + shard_scratch.mkdir(exist_ok=True) + output_schema = pa.schema( + [ + ("query_entry", pa.string()), + ("query_ligand_asym_id", pa.string()), + ("target_entry", pa.string()), + ("target_ligand_asym_id", pa.string()), + ("estimated_work", pa.int64()), + ("shard", pa.string()), + ("repair_pair_batch_index", pa.int32()), + ] + ) + writer: pq.ParquetWriter | None = None + pair_count = 0 + nonempty_shards = 0 + started = perf_counter() + try: + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + f""" + COPY ( + SELECT + entry_pdb_id AS entry, + ligand_asym_id AS asym_id, + max(greatest(coalesce(ligand_num_heavy_atoms, 1), 1))::BIGINT + AS heavy_atoms + FROM read_parquet('{annotation.as_posix()}') + WHERE system_type = 'holo' + AND coalesce(ligand_is_proper, false) + AND coalesce(ligand_is_shape_comparable, false) + GROUP BY entry_pdb_id, ligand_asym_id + ) TO '{ligand_sizes.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD + ) + """ + ) + for shard_index, (shard, candidate, cached) in enumerate( + zip(shards, candidate_paths, cached_paths, strict=True), start=1 + ): + shard_output = shard_scratch / f"shard={shard}.parquet" + shard_output.unlink(missing_ok=True) + connection.sql( + f""" + COPY ( + WITH candidates AS ( + SELECT + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id + FROM read_parquet('{candidate.as_posix()}') + WHERE pocket_qcov > 0 + ), missing AS ( + SELECT candidates.* + FROM candidates ANTI JOIN read_parquet( + '{cached.as_posix()}' + ) AS cached USING ( + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id + ) + ), sized AS ( + SELECT + missing.*, + (query.heavy_atoms * target.heavy_atoms)::BIGINT + AS estimated_work + FROM missing + INNER JOIN read_parquet( + '{ligand_sizes.as_posix()}' + ) AS query + ON missing.query_entry = query.entry + AND missing.query_ligand_asym_id = query.asym_id + INNER JOIN read_parquet( + '{ligand_sizes.as_posix()}' + ) AS target + ON missing.target_entry = target.entry + AND missing.target_ligand_asym_id = target.asym_id + ) + SELECT + query_entry::VARCHAR AS query_entry, + query_ligand_asym_id::VARCHAR AS query_ligand_asym_id, + target_entry::VARCHAR AS target_entry, + target_ligand_asym_id::VARCHAR AS target_ligand_asym_id, + estimated_work::BIGINT AS estimated_work, + '{shard}'::VARCHAR AS shard, + floor(({pair_count} + row_number() OVER ( + ORDER BY + query_entry, + query_ligand_asym_id, + estimated_work DESC, + target_entry, + target_ligand_asym_id + ) - 1) / {batch_size})::INTEGER + AS repair_pair_batch_index + FROM sized + ) TO '{shard_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE {max(2_048, batch_size)} + ) + """ + ) + observed = pq.read_schema(shard_output) + if not observed.equals(output_schema): + raise ValueError( + f"repair ligand work shard has unexpected schema: {observed}" + ) + shard_rows = pq.ParquetFile(shard_output).metadata.num_rows + if shard_rows: + if writer is None: + writer = pq.ParquetWriter( + temporary, output_schema, compression="zstd" + ) + for batch in pq.ParquetFile(shard_output).iter_batches( + batch_size=250_000 + ): + writer.write_table(pa.Table.from_batches([batch])) + pair_count += shard_rows + nonempty_shards += 1 + shard_output.unlink(missing_ok=True) + if shard_index % 25 == 0 or shard_index == len(shards): + elapsed = perf_counter() - started + LOG.info( + "repair ligand 3D planning: shards=%d/%d missing_pairs=%d " + "elapsed_seconds=%.1f eta_seconds=%.1f", + shard_index, + len(shards), + pair_count, + elapsed, + elapsed / shard_index * (len(shards) - shard_index), + ) + if writer is None: + pq.write_table(pa.Table.from_pylist([], schema=output_schema), temporary) + else: + writer.close() + writer = None + except Exception: + if writer is not None: + writer.close() + temporary.unlink(missing_ok=True) + raise + finally: + connection.close() + batch_count = math.ceil(pair_count / batch_size) + output = data_dir / SCORE_REPAIR_LIGAND_3D_RELATIVE + output.parent.mkdir(exist_ok=True, parents=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(temporary, install) + install.replace(output) + temporary.unlink(missing_ok=True) + report = { + "status": "complete", + "repair_manifest": _source_signature(repair_manifest), + "output": _source_signature(output), + "pair_count": pair_count, + "batch_size": batch_size, + "batch_count": batch_count, + "shard_count": nonempty_shards, + } + write_json_atomic(output.with_suffix(".json"), report) + return report + + +def _score_repair_ligand_3d_batch( + data_dir: Path, *, batch_index: int, batch_size: int +) -> pd.DataFrame: + work = pd.read_parquet( + data_dir / SCORE_REPAIR_LIGAND_3D_RELATIVE, + filters=[("repair_pair_batch_index", "==", batch_index)], + ) + if len(work) > batch_size: + raise ValueError( + f"repair ligand batch {batch_index} contains {len(work)} pairs; " + f"batch size is {batch_size}" + ) + return work + + +def merge_score_repair_ligand_3d( + data_dir: Path, + *, + shards: list[str], + scratch_dir: Path, + threads: int, +) -> dict[str, Any]: + """Atomically append newly scored repair pairs to canonical query caches.""" + if threads < 1: + raise ValueError("repair merge threads must be positive") + import duckdb + + work_path = data_dir / SCORE_REPAIR_LIGAND_3D_RELATIVE + repair_dir = data_dir / "scores/ligand_3d_pair_repairs" + scratch_dir.mkdir(exist_ok=True, parents=True) + updated: list[str] = [] + for shard in shards: + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + batch_rows = connection.sql( + f""" + SELECT DISTINCT repair_pair_batch_index + FROM read_parquet('{work_path.as_posix()}') + WHERE shard = '{shard}' + ORDER BY repair_pair_batch_index + """ + ).fetchall() + if not batch_rows: + connection.close() + continue + repair_paths = [repair_dir / f"{int(row[0])}.parquet" for row in batch_rows] + absent = [path for path in repair_paths if not path.is_file()] + if absent: + connection.close() + raise FileNotFoundError( + f"missing ligand 3D repair batches for shard {shard}: {absent[:10]}" + ) + cached = data_dir / "scores/ligand_3d_by_query" / f"{shard}.parquet" + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in repair_paths) + keys = ", ".join( + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ) + validation = connection.sql( + f""" + WITH expected AS ( + SELECT {keys} + FROM read_parquet('{work_path.as_posix()}') + WHERE shard = '{shard}' + ), observed AS ( + SELECT scored.* + FROM read_parquet([{paths_sql}]) AS scored + INNER JOIN expected USING ({keys}) + ) + SELECT + (SELECT count(*) FROM expected), + (SELECT count(*) FROM observed), + (SELECT count(*) - count(DISTINCT ({keys})) FROM observed), + (SELECT count(*) FROM observed + INNER JOIN read_parquet('{cached.as_posix()}') USING ({keys})) + """ + ).fetchone() + if validation is None or validation[0] != validation[1] or validation[2]: + connection.close() + raise ValueError( + f"invalid ligand 3D repair coverage for shard {shard}: {validation}" + ) + if validation[3] == validation[0]: + connection.close() + continue + if validation[3]: + connection.close() + raise ValueError( + f"partly merged ligand 3D repair shard {shard}: {validation}" + ) + temporary = scratch_dir / f"{shard}.parquet" + temporary.unlink(missing_ok=True) + connection.sql( + f""" + COPY ( + WITH expected AS ( + SELECT {keys} + FROM read_parquet('{work_path.as_posix()}') + WHERE shard = '{shard}' + ), repaired AS ( + SELECT scored.* + FROM read_parquet([{paths_sql}]) AS scored + INNER JOIN expected USING ({keys}) + ) + SELECT * FROM read_parquet('{cached.as_posix()}') + UNION ALL + SELECT * FROM repaired + ORDER BY {keys} + ) TO '{temporary.as_posix()}' (FORMAT PARQUET, COMPRESSION ZSTD) + """ + ) + connection.close() + install = cached.with_suffix(cached.suffix + ".tmp") + copyfile(temporary, install) + install.replace(cached) + temporary.unlink(missing_ok=True) + updated.append(shard) + return {"status": "complete", "updated_shards": updated} + + +def record_dropped_queries( + data_dir: Path, + *, + score_query_manifest: Path, +) -> dict[str, Any]: + """Record mapping and resource-limited score queries in one manifest.""" + if not score_query_manifest.is_file(): + raise FileNotFoundError(score_query_manifest) + score_drops = pd.read_parquet(score_query_manifest) + if "pdb_id" not in score_drops.columns: + raise ValueError( + f"dropped-query source is missing pdb_id: {score_query_manifest}" + ) + requested_score_ids = set(score_drops["pdb_id"].dropna().astype(str)) + if score_drops["pdb_id"].dropna().astype(str).duplicated().any(): + raise ValueError( + f"dropped-query source contains duplicate PDB IDs: {score_query_manifest}" + ) + + alignment_manifest = data_dir / "alignments" / "manifest.json" + if not alignment_manifest.is_file(): + raise FileNotFoundError(alignment_manifest) + alignment_payload = json.loads(alignment_manifest.read_text()) + mapping_details = alignment_payload.get("skipped_queries") + if not isinstance(mapping_details, dict): + raise ValueError("alignment manifest has no skipped-query mapping") + mapping_ids = set(map(str, mapping_details)) + + output = data_dir / DROPPED_QUERY_RELATIVE + if output.is_file(): + existing = pd.read_parquet(output) + required = {"pdb_id", "stage", "reason", "details"} + missing = sorted(required.difference(existing.columns)) + if missing: + raise ValueError(f"existing dropped-query manifest is missing {missing}") + score_ids = set() + for pdb_id in requested_score_ids.difference(mapping_ids): + score_path = ( + data_dir / "dbs" / "subdbs" / "search_db=holo" / f"{pdb_id}.parquet" + ) + candidate_path = ( + data_dir + / "scores" + / "ligand_3d_candidates" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + ligand_pair_score_path = ( + data_dir + / "scores" + / "ligand_pair_scores" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + try: + metadata = pq.read_schema(score_path).metadata or {} + ligand_pair_schema = pq.read_schema(ligand_pair_score_path) + except (OSError, ValueError): + metadata = {} + ligand_pair_schema = None + complete = ( + metadata.get(b"plinder.ligand_3d") in {b"deferred", b"complete"} + and candidate_path.is_file() + and ligand_pair_schema is not None + and ligand_pair_schema.equals(schemas.LIGAND_PAIR_SCORE_SCHEMA) + ) + if not complete: + score_ids.add(pdb_id) + + planned_ids = set( + pd.read_parquet(data_dir / SCORE_WORK_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + protein_query_ids = set( + pd.read_parquet(data_dir / MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + unexpected = sorted( + mapping_ids.difference(protein_query_ids) | score_ids.difference(planned_ids) + ) + if unexpected: + raise ValueError( + f"dropped queries are absent from the scoring plan: {unexpected[:10]}" + ) + + rows = [ + { + "pdb_id": pdb_id, + "stage": "alignment_mapping", + "reason": str(details.get("reason", "alignment_mapping_skipped")), + "details": json.dumps(details, sort_keys=True), + } + for pdb_id, details in sorted(mapping_details.items()) + ] + score_detail = json.dumps( + {"source_manifest": score_query_manifest.name}, sort_keys=True + ) + rows.extend( + { + "pdb_id": pdb_id, + "stage": "derived_scoring", + "reason": "resource_limit", + "details": score_detail, + } + for pdb_id in sorted(score_ids) + ) + frame = pd.DataFrame(rows, columns=["pdb_id", "stage", "reason", "details"]) + if frame["pdb_id"].duplicated().any(): + raise ValueError("a query cannot be dropped at multiple stages") + plan = _load_plan(data_dir) + _atomic_parquet(frame, output) + + plan["dropped_queries"] = _source_signature(output) + plan["dropped_query_counts"] = { + "alignment_mapping": len(mapping_ids), + "derived_scoring": len(score_ids), + "total": len(frame), + } + write_json_atomic(data_dir / PLAN_RELATIVE, plan) + return { + "status": "complete", + "alignment_mapping": len(mapping_ids), + "requested_derived_scoring": len(requested_score_ids), + "completed_since_retry_manifest": len(requested_score_ids) + - len(mapping_ids.intersection(requested_score_ids)) + - len(score_ids), + "derived_scoring": len(score_ids), + "total": len(frame), + "path": str(output), + } + + +def plan_protein_scoring( + data_dir: Path, + *, + pdb_ids: list[str] | None = None, + two_char_codes: list[str] | None = None, + max_seqs: int = 10_000, +) -> dict[str, Any]: + """Freeze the protein-query universe used by every array stage.""" + if max_seqs < 1: + raise ValueError("max_seqs must be positive") + chunks = tasks.scatter_protein_scoring( + data_dir=data_dir, + batch_size=1_000_000, + two_char_codes=two_char_codes or [], + pdb_ids=pdb_ids or [], + ) + query_ids = [pdb_id for chunk in chunks for pdb_id in chunk] + if not query_ids: + raise ValueError("no protein-containing entries were selected") + chain_path = data_dir / "index" / "entry_chains.parquet" + chains = tasks._protein_scoring_chains(data_dir) + chains = chains[chains["entry_pdb_id"].isin(query_ids)] + counts = chains.groupby("entry_pdb_id")["chain_asym_id"].nunique().to_dict() + manifest = pd.DataFrame( + { + "pdb_id": query_ids, + "shard": [pdb_id[1:3] for pdb_id in query_ids], + "protein_chain_count": [counts[pdb_id] for pdb_id in query_ids], + } + ).sort_values(["shard", "pdb_id"], ignore_index=True) + manifest_path = data_dir / MANIFEST_RELATIVE + _atomic_parquet(manifest, manifest_path) + payload: dict[str, Any] = { + "query_count": len(manifest), + "protein_chain_count": int(manifest["protein_chain_count"].sum()), + "shard_count": int(manifest["shard"].nunique()), + "max_seqs": max_seqs, + "search_databases": ["holo"], + "alignment_types": ["foldseek", "mmseqs"], + "target_clustering": { + "identity": 1.0, + "coverage": 1.0, + "coverage_mode": 0, + "expand_to_chain_level": True, + }, + "entry_chains": _source_signature(chain_path), + "manifest": _source_signature(manifest_path), + } + half_interface_path = data_dir / tasks.INTERFACE_HALF_REPRESENTATIVES_RELATIVE + interface_path = data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE + if interface_path.is_file(): + # A resumed collation may have replaced the source interface table. + # Refresh existing representatives before freezing their signatures. + tasks.make_interface_representatives( + data_dir=data_dir, + scratch_dir=Path(os.environ.get("TMPDIR", data_dir / "scratch")), + threads=1, + ) + if half_interface_path.is_file(): + payload["interface_half_annotation"] = _source_signature(half_interface_path) + if interface_path.is_file(): + payload["interface_annotation"] = _source_signature(interface_path) + write_json_atomic(data_dir / PLAN_RELATIVE, payload) + return payload + + +def plan_linked_apo_scoring( + data_dir: Path, + *, + pdb_ids: list[str] | None = None, + two_char_codes: list[str] | None = None, + max_seqs: int = 10_000, +) -> dict[str, Any]: + """Freeze the separate ligand-apo and interface-apo query chains.""" + if max_seqs < 1: + raise ValueError("max_seqs must be positive") + chunks = tasks.scatter_protein_scoring( + data_dir=data_dir, + batch_size=1_000_000, + two_char_codes=two_char_codes or [], + pdb_ids=pdb_ids or [], + search_dbs=["apo"], + ) + selected_ids = {pdb_id for chunk in chunks for pdb_id in chunk} + if not selected_ids: + raise ValueError("no ligand-pocket or protein-interface chains were selected") + + def write_queries(chains: pd.DataFrame, path: Path) -> pd.DataFrame: + selected = chains[chains["entry_pdb_id"].isin(selected_ids)].copy() + selected = selected.rename(columns={"entry_pdb_id": "pdb_id"}) + selected["shard"] = selected["pdb_id"].str.slice(1, 3) + manifest = selected[ + ["pdb_id", "shard", "chain_asym_id", "chain_auth_id"] + ].sort_values(["shard", "pdb_id", "chain_asym_id"], ignore_index=True) + _atomic_parquet(manifest, path) + return manifest + + ligand_manifest_path = data_dir / LINKED_APO_QUERY_MANIFEST_RELATIVE + ligand_manifest = write_queries( + tasks._ligand_apo_query_chains(data_dir), ligand_manifest_path + ) + interface_manifest_path = data_dir / INTERFACE_APO_QUERY_MANIFEST_RELATIVE + interface_manifest = write_queries( + tasks._interface_apo_query_chains(data_dir), interface_manifest_path + ) + payload = { + "query_count": len(selected_ids), + "ligand_query_count": int(ligand_manifest["pdb_id"].nunique()), + "ligand_protein_chain_count": len(ligand_manifest), + "interface_query_count": int(interface_manifest["pdb_id"].nunique()), + "interface_protein_chain_count": len(interface_manifest), + "shard_count": len( + set(ligand_manifest["shard"]).union(interface_manifest["shard"]) + ), + "max_seqs": max_seqs, + "search_databases": ["apo", "interface_apo"], + "alignment_types": ["foldseek", "mmseqs"], + "annotation": _source_signature( + data_dir / "index" / "annotation_table.parquet" + ), + "entry_chains": _source_signature(data_dir / "index" / "entry_chains.parquet"), + "entry_biounit_chains": _source_signature( + data_dir / "index" / "entry_biounit_chains.parquet" + ), + "interface_annotations": _source_signature( + data_dir / "index" / "interface_annotation_table.parquet" + ), + "ligand_manifest": _source_signature(ligand_manifest_path), + "interface_manifest": _source_signature(interface_manifest_path), + } + write_json_atomic(data_dir / LINKED_APO_PLAN_RELATIVE, payload) + return payload + + +def _load_plan( + data_dir: Path, + *, + recheck_source: bool = False, + recheck_score_inputs: bool = True, +) -> dict[str, Any]: + plan_path = data_dir / PLAN_RELATIVE + if not plan_path.is_file(): + raise FileNotFoundError(f"missing protein scoring plan: {plan_path}") + plan: dict[str, Any] = json.loads(plan_path.read_text()) + manifest_path = data_dir / MANIFEST_RELATIVE + if _source_signature(manifest_path) != plan["manifest"]: + raise ValueError("protein scoring query manifest changed after planning") + dropped_signature = plan.get("dropped_queries") + if dropped_signature is not None: + dropped_path = data_dir / DROPPED_QUERY_RELATIVE + if ( + not dropped_path.is_file() + or _source_signature(dropped_path) != dropped_signature + ): + raise ValueError("dropped-query manifest changed after planning") + if recheck_source: + for key, description in [ + ("entry_chains", "entry chain index"), + ("interface_annotation", "interface annotation index"), + ]: + signature = plan.get(key) + if not isinstance(signature, dict): + continue + source = Path(str(signature["path"])) + if _source_signature(source) != signature: + raise ValueError( + f"{description} changed after protein scoring was planned" + ) + score_annotation = plan.get("score_annotation") + if recheck_score_inputs and isinstance(score_annotation, dict): + source = Path(str(score_annotation["path"])) + if _source_signature(source) != score_annotation: + raise ValueError( + "annotation index changed after score batches were planned" + ) + return plan + + +def _load_linked_apo_plan(data_dir: Path) -> dict[str, Any]: + """Load and validate the compact linked-apo query plan.""" + plan_path = data_dir / LINKED_APO_PLAN_RELATIVE + if not plan_path.is_file(): + raise FileNotFoundError(f"missing linked-apo scoring plan: {plan_path}") + plan: dict[str, Any] = json.loads(plan_path.read_text()) + sources = { + "ligand_manifest": data_dir / LINKED_APO_QUERY_MANIFEST_RELATIVE, + "interface_manifest": data_dir / INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + "annotation": data_dir / "index" / "annotation_table.parquet", + "entry_chains": data_dir / "index" / "entry_chains.parquet", + "entry_biounit_chains": data_dir / "index" / "entry_biounit_chains.parquet", + "interface_annotations": ( + data_dir / "index" / "interface_annotation_table.parquet" + ), + } + for key, path in sources.items(): + if not path.is_file() or _source_signature(path) != plan.get(key): + raise ValueError(f"linked-apo {key} changed after planning") + return plan + + +def _query_batch( + data_dir: Path, + batch_index: int, + batch_size: int, + *, + search_db: str = "holo", +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + if search_db == "apo": + _load_linked_apo_plan(data_dir) + else: + _load_plan(data_dir) + manifest_path = ( + data_dir / LINKED_APO_QUERY_MANIFEST_RELATIVE + if search_db == "apo" + else data_dir / MANIFEST_RELATIVE + ) + queries = pd.read_parquet(manifest_path, columns=["pdb_id"]) + queries = queries.drop_duplicates("pdb_id", ignore_index=True) + start = batch_index * batch_size + values = queries["pdb_id"].iloc[start : start + batch_size].tolist() + return [str(value) for value in values] + + +def _apo_search_query_batch( + data_dir: Path, batch_index: int, batch_size: int +) -> list[str]: + """Select entries needed by either independently capped apo search.""" + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + _load_linked_apo_plan(data_dir) + queries = pd.concat( + [ + pd.read_parquet(data_dir / relative, columns=["pdb_id"]) + for relative in ( + LINKED_APO_QUERY_MANIFEST_RELATIVE, + INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + ) + ], + ignore_index=True, + ).drop_duplicates("pdb_id") + values = queries.sort_values("pdb_id")["pdb_id"].iloc[ + batch_index * batch_size : (batch_index + 1) * batch_size + ] + return [str(value) for value in values] + + +def _score_batch(data_dir: Path, batch_index: int, batch_size: int) -> list[str]: + """Load one cost-balanced score batch.""" + work_path = data_dir / SCORE_WORK_RELATIVE + if not work_path.is_file(): + raise FileNotFoundError( + f"missing score work plan; run plan-score-batches first: {work_path}" + ) + plan = _load_plan(data_dir) + if batch_size != int(plan.get("score_batch_size", -1)): + raise ValueError( + f"score batch size is {plan.get('score_batch_size')}, got {batch_size}" + ) + if _source_signature(work_path) != plan.get("score_work"): + raise ValueError("protein scoring work manifest changed after planning") + work = pd.read_parquet( + work_path, + columns=["pdb_id"], + filters=[("score_batch_index", "==", batch_index)], + ) + dropped = dropped_query_ids(data_dir) + if dropped: + work = work[~work["pdb_id"].astype(str).isin(dropped)] + return [str(value) for value in work["pdb_id"]] + + +def _score_manifest_batch( + data_dir: Path, + manifest_path: Path, + batch_index: int, + batch_size: int, +) -> list[str]: + """Load a fixed batch from an explicit PDB retry manifest.""" + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + if not manifest_path.is_file(): + raise FileNotFoundError(manifest_path) + manifest = pd.read_parquet(manifest_path) + if "pdb_id" not in manifest.columns: + raise ValueError(f"score retry manifest is missing pdb_id: {manifest_path}") + pdb_ids = manifest["pdb_id"].dropna().astype(str) + if pdb_ids.duplicated().any(): + raise ValueError( + f"score retry manifest contains duplicate PDB IDs: {manifest_path}" + ) + dropped = dropped_query_ids(data_dir) + if dropped: + pdb_ids = pdb_ids[~pdb_ids.isin(dropped)] + if "retry_batch_index" in manifest.columns: + selected = manifest.loc[ + manifest["retry_batch_index"].eq(batch_index), "pdb_id" + ].dropna() + if len(selected) > batch_size: + raise ValueError( + f"retry batch {batch_index} contains {len(selected)} PDB IDs, " + f"exceeding batch size {batch_size}" + ) + return [str(value) for value in selected] + start = batch_index * batch_size + return [str(value) for value in pdb_ids.iloc[start : start + batch_size]] + + +def _score_shard_batch(data_dir: Path, batch_index: int, batch_size: int) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + _load_plan(data_dir) + shards = sorted({pdb_id[1:3] for pdb_id in published_scoring_query_ids(data_dir)}) + start = batch_index * batch_size + return shards[start : start + batch_size] + + +def plan_score_batches( + data_dir: Path, + *, + batch_size: int, + threads: int, + scratch_dir: Path, + max_query_protein_chains: int = 30, + max_query_proper_ligand_chains: int = 30, + reuse_mapped_alignments: bool = False, +) -> dict[str, Any]: + """Estimate mapped-hit work and greedily balance fixed-size score batches. + + ``reuse_mapped_alignments`` supports a derived-score repair after index + tables changed without invalidating the frozen mapped alignments. Fresh + ingest runs retain the strict source-signature check. + """ + if ( + min( + batch_size, + threads, + max_query_protein_chains, + max_query_proper_ligand_chains, + ) + < 1 + ): + raise ValueError("batch size, threads, and chain limits must be positive") + plan = _load_plan( + data_dir, + recheck_source=not reuse_mapped_alignments, + recheck_score_inputs=False, + ) + annotation = data_dir / "index" / "annotation_table.parquet" + entry_chains = data_dir / "index" / "entry_chains.parquet" + alignment_paths = sorted( + (data_dir / "alignment_cigars" / "search_db=holo").glob( + "alignment_type=*/shard=*.parquet" + ) + ) + if not alignment_paths: + raise FileNotFoundError("no mapped alignment release shards found") + + alignment_paths_sql = ", ".join(f"'{path.as_posix()}'" for path in alignment_paths) + hit_work_sql = dedent( + f""" + SELECT + hit.query_entry, + count(*)::BIGINT AS alignment_rows, + sum(coalesce(target.proper_ligand_rows, 0))::DOUBLE + AS target_ligand_hit_weight, + sum(coalesce(target.scoreable_canonical_ligands, 0))::DOUBLE + AS target_canonical_hit_weight + FROM read_parquet([{alignment_paths_sql}], union_by_name = true) AS hit + LEFT JOIN target_ligand_counts AS target + ON hit.target_entry = target.entry_pdb_id + GROUP BY hit.query_entry + """ + ) + + import duckdb + + scratch_dir.mkdir(exist_ok=True, parents=True) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + work = connection.sql( + dedent( + f""" + WITH holo_annotation AS ( + SELECT * + FROM read_parquet('{annotation.as_posix()}') + WHERE system_type = 'holo' + ), system_ligand_counts AS ( + SELECT + entry_pdb_id, + system_id, + count(DISTINCT ligand_id) FILTER ( + WHERE coalesce(ligand_is_proper, false) + )::BIGINT AS proper_ligand_chains + FROM holo_annotation + GROUP BY entry_pdb_id, system_id + ), system_receptor_chains AS ( + SELECT DISTINCT + entry_pdb_id, + system_id, + unnest(system_protein_chains_asym_id)::VARCHAR + AS instance_chain + FROM holo_annotation + ), system_protein_counts AS ( + SELECT + receptor.entry_pdb_id, + receptor.system_id, + count(*) FILTER ( + WHERE chains.chain_receptor_type = 'protein' + )::BIGINT AS protein_chains + FROM system_receptor_chains AS receptor + LEFT JOIN read_parquet('{entry_chains.as_posix()}') AS chains + ON receptor.entry_pdb_id = chains.entry_pdb_id + AND split_part(receptor.instance_chain, '.', 2) + = chains.chain_asym_id + GROUP BY receptor.entry_pdb_id, receptor.system_id + ), system_counts AS ( + SELECT + ligands.entry_pdb_id, + ligands.system_id, + coalesce(proteins.protein_chains, 0)::BIGINT + AS protein_chains, + ligands.proper_ligand_chains + FROM system_ligand_counts AS ligands + LEFT JOIN system_protein_counts AS proteins + USING (entry_pdb_id, system_id) + ), eligible_systems AS ( + SELECT entry_pdb_id, system_id + FROM system_counts + WHERE protein_chains BETWEEN 1 AND {max_query_protein_chains} + AND proper_ligand_chains > 0 + AND proper_ligand_chains <= {max_query_proper_ligand_chains} + ), target_systems AS ( + SELECT entry_pdb_id, system_id + FROM system_counts + WHERE protein_chains > 0 + AND proper_ligand_chains > 0 + ), target_ligand_counts AS ( + SELECT + annotation.entry_pdb_id, + count(*) FILTER ( + WHERE coalesce(annotation.ligand_is_proper, false) + )::DOUBLE AS proper_ligand_rows, + count(DISTINCT annotation.ligand_asym_id) FILTER ( + WHERE coalesce(annotation.ligand_is_proper, false) + AND coalesce(annotation.ligand_is_shape_comparable, false) + )::DOUBLE AS scoreable_canonical_ligands + FROM holo_annotation AS annotation + INNER JOIN target_systems USING (entry_pdb_id, system_id) + GROUP BY annotation.entry_pdb_id + ), query_ligand_counts AS ( + SELECT + annotation.entry_pdb_id, + count(*) FILTER ( + WHERE coalesce(annotation.ligand_is_proper, false) + )::DOUBLE AS proper_ligand_rows, + count(DISTINCT annotation.ligand_asym_id) FILTER ( + WHERE coalesce(annotation.ligand_is_proper, false) + AND coalesce(annotation.ligand_is_shape_comparable, false) + )::DOUBLE AS scoreable_canonical_ligands + FROM holo_annotation AS annotation + INNER JOIN eligible_systems USING (entry_pdb_id, system_id) + GROUP BY annotation.entry_pdb_id + ), eligible_queries AS ( + SELECT DISTINCT entry_pdb_id + FROM eligible_systems + ), hit_work_parts AS ( + {hit_work_sql} + ), hit_work AS ( + SELECT + query_entry, + sum(alignment_rows)::BIGINT AS alignment_rows, + sum(target_ligand_hit_weight)::DOUBLE + AS target_ligand_hit_weight, + sum(target_canonical_hit_weight)::DOUBLE + AS target_canonical_hit_weight + FROM hit_work_parts + GROUP BY query_entry + ) + SELECT + query.pdb_id, + query.shard, + coalesce(hit.alignment_rows, 0)::BIGINT AS alignment_rows, + coalesce(query_ligands.proper_ligand_rows, 0) + * coalesce(hit.target_ligand_hit_weight, 0) + AS ligand_pair_work, + coalesce(query_ligands.scoreable_canonical_ligands, 0) + * coalesce(hit.target_canonical_hit_weight, 0) + AS canonical_3d_work + FROM read_parquet( + '{(data_dir / MANIFEST_RELATIVE).as_posix()}' + ) AS query + INNER JOIN eligible_queries AS eligible + ON query.pdb_id = eligible.entry_pdb_id + LEFT JOIN query_ligand_counts AS query_ligands + ON query.pdb_id = query_ligands.entry_pdb_id + LEFT JOIN hit_work AS hit + ON query.pdb_id = hit.query_entry + """ + ) + ).df() + connection.close() + dropped = dropped_query_ids(data_dir) + if dropped: + work = work[~work["pdb_id"].astype(str).isin(dropped)].copy() + if work.empty: + raise ValueError("no scoreable systems satisfy the configured chain limits") + work["estimated_work"] = work["ligand_pair_work"] + 2.0 * work["canonical_3d_work"] + + assignment: dict[str, int] = {} + loads: list[float] = [] + counts: list[int] = [] + for _, shard_work in work.groupby("shard", sort=True): + shard_batch_count = math.ceil(len(shard_work) / batch_size) + offset = len(loads) + loads.extend([0.0] * shard_batch_count) + counts.extend([0] * shard_batch_count) + for row in shard_work.sort_values( + ["estimated_work", "pdb_id"], ascending=[False, True] + ).itertuples(index=False): + eligible = [ + offset + local_index + for local_index in range(shard_batch_count) + if counts[offset + local_index] < batch_size + ] + selected = min( + eligible, key=lambda index: (loads[index], counts[index], index) + ) + assignment[str(row.pdb_id)] = selected + loads[selected] += float(row.estimated_work) + counts[selected] += 1 + batch_count = len(loads) + work["score_batch_index"] = work["pdb_id"].map(assignment).astype("int32") + work = work.sort_values( + ["score_batch_index", "estimated_work", "pdb_id"], + ascending=[True, False, True], + ignore_index=True, + ) + output = data_dir / SCORE_WORK_RELATIVE + _atomic_parquet(work, output) + plan.pop("score_max_protein_chains", None) + plan.pop("score_max_ligand_chains", None) + plan.update( + { + "score_batch_size": batch_size, + "score_batch_count": batch_count, + "score_max_query_protein_chains": max_query_protein_chains, + "score_max_query_proper_ligand_chains": (max_query_proper_ligand_chains), + "score_reused_mapped_alignments": reuse_mapped_alignments, + "score_annotation": _source_signature(annotation), + "score_batch_estimated_work_min": min(loads), + "score_batch_estimated_work_max": max(loads), + "score_work": _source_signature(output), + } + ) + write_json_atomic(data_dir / PLAN_RELATIVE, plan) + return { + "query_count": len(work), + "batch_size": batch_size, + "batch_count": batch_count, + "estimated_work_min": min(loads), + "estimated_work_max": max(loads), + } + + +def _ligand_3d_candidate_files(data_dir: Path) -> list[Path]: + return sorted( + (data_dir / "scores" / "ligand_3d_candidate_shards").glob("shard=*.parquet") + ) + + +def plan_ligand_3d_batches( + data_dir: Path, + *, + batch_size: int, + threads: int, + scratch_dir: Path, + memory_limit: str = "8GB", +) -> dict[str, Any]: + """Freeze every scoreable canonical pair with positive pocket coverage.""" + started = perf_counter() + if batch_size < 1 or threads < 1: + raise ValueError("batch size and threads must be positive") + plan = _load_plan(data_dir) + protein_work = pd.read_parquet(data_dir / SCORE_WORK_RELATIVE, columns=["pdb_id"]) + expected_pdb_ids = set(protein_work["pdb_id"].astype(str)).difference( + dropped_query_ids(data_dir) + ) + expected_shards = {pdb_id[1:3] for pdb_id in expected_pdb_ids} + candidate_files = _ligand_3d_candidate_files(data_dir) + observed_shards = {path.stem.removeprefix("shard=") for path in candidate_files} + missing_shards = expected_shards - observed_shards + extra_shards = observed_shards - expected_shards + if missing_shards or extra_shards: + raise ValueError( + "ligand 3D candidate shards do not cover planned score queries: " + f"missing={sorted(missing_shards)[:10]}, " + f"extra={sorted(extra_shards)[:10]}" + ) + candidate_signatures = [] + pair_candidate_paths: list[Path] = [] + manifested_pdb_ids: set[str] = set() + for path in candidate_files: + shard = path.stem.removeprefix("shard=") + manifest_path = path.with_suffix(".json") + try: + manifest = json.loads(manifest_path.read_text()) + except (OSError, TypeError, ValueError) as exc: + raise ValueError( + f"invalid ligand 3D candidate shard manifest: {manifest_path}" + ) from exc + schema = pq.read_schema(path) + missing = sorted( + set(schemas.LIGAND_3D_CANDIDATE_SCHEMA.names).difference(schema.names) + ) + if missing: + raise ValueError(f"candidate file {path} is missing columns {missing}") + stat = path.stat() + output_signature = { + "path": str(path.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + "rows": pq.ParquetFile(path).metadata.num_rows, + } + inputs = manifest.get("inputs") + if ( + manifest.get("shard") != shard + or manifest.get("output") != output_signature + or not isinstance(inputs, list) + ): + raise ValueError(f"stale ligand 3D candidate shard: {path}") + pair_output = manifest.get("pair_output") + pair_path = ( + data_dir + / "scores" + / "ligand_3d_pair_candidate_shards" + / f"shard={shard}.parquet" + ) + if not isinstance(pair_output, dict) or not pair_path.is_file(): + raise ValueError(f"missing compact ligand 3D candidate shard: {pair_path}") + pair_schema = pq.read_schema(pair_path) + pair_missing = sorted( + set(schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA.names).difference( + pair_schema.names + ) + ) + if pair_missing: + raise ValueError( + f"compact candidate file {pair_path} is missing {pair_missing}" + ) + pair_stat = pair_path.stat() + pair_output_signature = { + "path": str(pair_path.resolve()), + "size": pair_stat.st_size, + "mtime_ns": pair_stat.st_mtime_ns, + "rows": pq.ParquetFile(pair_path).metadata.num_rows, + } + if pair_output != pair_output_signature: + raise ValueError(f"stale compact ligand 3D candidate shard: {pair_path}") + pair_candidate_paths.append(pair_path) + ligand_pair_output = manifest.get("ligand_pair_output") + ligand_pair_path = ( + data_dir / "scores" / "ligand_pair_score_shards" / f"shard={shard}.parquet" + ) + if not isinstance(ligand_pair_output, dict) or not ligand_pair_path.is_file(): + raise ValueError(f"missing ligand pair score shard: {ligand_pair_path}") + if not pq.read_schema(ligand_pair_path).equals( + schemas.LIGAND_PAIR_SCORE_SCHEMA + ): + raise ValueError( + f"ligand pair score shard has an unexpected schema: {ligand_pair_path}" + ) + ligand_pair_stat = ligand_pair_path.stat() + ligand_pair_output_signature = { + "path": str(ligand_pair_path.resolve()), + "size": ligand_pair_stat.st_size, + "mtime_ns": ligand_pair_stat.st_mtime_ns, + "rows": pq.ParquetFile(ligand_pair_path).metadata.num_rows, + } + if ligand_pair_output != ligand_pair_output_signature: + raise ValueError(f"stale ligand pair score shard: {ligand_pair_path}") + for source in inputs: + if not isinstance(source, dict): + raise ValueError(f"invalid candidate input in {manifest_path}") + source_pdb_id = str(source.get("pdb_id", "")) + if not source_pdb_id: + raise ValueError(f"invalid candidate input in {manifest_path}") + manifested_pdb_ids.add(source_pdb_id) + candidate_signatures.append( + { + "shard": shard, + **output_signature, + "pair_path": pair_output_signature["path"], + "pair_size": pair_output_signature["size"], + "pair_mtime_ns": pair_output_signature["mtime_ns"], + "pair_rows": pair_output_signature["rows"], + "ligand_pair_path": ligand_pair_output_signature["path"], + "ligand_pair_size": ligand_pair_output_signature["size"], + "ligand_pair_mtime_ns": ligand_pair_output_signature["mtime_ns"], + "ligand_pair_rows": ligand_pair_output_signature["rows"], + } + ) + LOG.info( + "ligand 3D planning: validated %d candidate shards in %.1fs", + len(candidate_files), + perf_counter() - started, + ) + if manifested_pdb_ids != expected_pdb_ids: + raise ValueError( + "collated ligand 3D candidates do not cover their query shards: " + f"missing={sorted(expected_pdb_ids - manifested_pdb_ids)[:10]}, " + f"extra={sorted(manifested_pdb_ids - expected_pdb_ids)[:10]}" + ) + + candidate_manifest = data_dir / LIGAND_3D_CANDIDATE_MANIFEST_RELATIVE + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + candidate_frame = pd.DataFrame(candidate_signatures).sort_values( + "shard", ignore_index=True + ) + plan_is_current = False + if candidate_manifest.is_file() and work_path.is_file(): + try: + plan_is_current = ( + int(plan.get("ligand_3d_batch_size", -1)) == batch_size + and _source_signature(candidate_manifest) + == plan.get("ligand_3d_candidate_manifest") + and _source_signature(work_path) == plan.get("ligand_3d_work") + and pd.read_parquet(candidate_manifest).equals(candidate_frame) + ) + except (OSError, TypeError, ValueError): + plan_is_current = False + + if plan_is_current: + return { + "pair_count": int(plan["ligand_3d_pair_count"]), + "batch_size": batch_size, + "batch_count": int(plan["ligand_3d_batch_count"]), + "estimated_work_min": float(plan["ligand_3d_estimated_work_min"]), + "estimated_work_max": float(plan["ligand_3d_estimated_work_max"]), + "cached": True, + } + + scratch_dir.mkdir(exist_ok=True, parents=True) + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + annotation = data_dir / "index" / "annotation_table.parquet" + pair_paths_sql = ", ".join(f"'{path.as_posix()}'" for path in pair_candidate_paths) + planned_path = scratch_dir / "ligand-3d-work.parquet" + planned_path.unlink(missing_ok=True) + connection.sql( + dedent( + f""" + COPY ( + WITH ligand_sizes AS ( + SELECT + entry_pdb_id AS entry, + ligand_asym_id AS asym_id, + max(greatest(coalesce(ligand_num_heavy_atoms, 1), 1))::BIGINT + AS heavy_atoms + FROM read_parquet('{annotation.as_posix()}') + WHERE system_type = 'holo' + AND coalesce(ligand_is_proper, false) + AND coalesce(ligand_is_shape_comparable, false) + GROUP BY entry_pdb_id, ligand_asym_id + ), scoreable_pairs AS ( + SELECT candidate_pairs.*, + (query.heavy_atoms * target.heavy_atoms)::BIGINT + AS estimated_work + FROM read_parquet([{pair_paths_sql}]) AS candidate_pairs + INNER JOIN ligand_sizes AS query + ON candidate_pairs.query_entry = query.entry + AND candidate_pairs.query_ligand_asym_id = query.asym_id + INNER JOIN ligand_sizes AS target + ON candidate_pairs.target_entry = target.entry + AND candidate_pairs.target_ligand_asym_id = target.asym_id + WHERE candidate_pairs.pocket_qcov > 0 + ) + SELECT + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id, + estimated_work, + floor((row_number() OVER ( + ORDER BY + query_entry, + query_ligand_asym_id, + estimated_work DESC, + target_entry, + target_ligand_asym_id + ) - 1) / {batch_size})::INTEGER AS ligand_3d_batch_index + FROM scoreable_pairs + ) TO '{planned_path.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE {max(2_048, batch_size)} + ) + """ + ) + ) + + counts = connection.sql( + f""" + SELECT + count(*)::BIGINT AS pair_count, + count(DISTINCT substr(query_entry, 2, 2))::BIGINT AS query_shards, + coalesce(max(ligand_3d_batch_index) + 1, 0)::BIGINT AS batch_count + FROM read_parquet('{planned_path.as_posix()}') + """ + ).fetchone() + load_bounds = connection.sql( + f""" + SELECT + coalesce(min(batch_work), 0)::DOUBLE, + coalesce(max(batch_work), 0)::DOUBLE, + coalesce(max(batch_rows), 0)::BIGINT + FROM ( + SELECT + ligand_3d_batch_index, + sum(estimated_work)::DOUBLE AS batch_work, + count(*)::BIGINT AS batch_rows + FROM read_parquet('{planned_path.as_posix()}') + GROUP BY ligand_3d_batch_index + ) + """ + ).fetchone() + connection.close() + if counts is None or load_bounds is None: + raise RuntimeError("failed to validate ligand 3D work plan") + pair_count, query_shard_count, batch_count = (int(value) for value in counts) + estimated_work_min, estimated_work_max, maximum_batch_rows = load_bounds + if maximum_batch_rows > batch_size: + raise ValueError( + f"ligand 3D batch exceeds size {batch_size}: {maximum_batch_rows}" + ) + work_path.parent.mkdir(exist_ok=True, parents=True) + install = work_path.with_suffix(work_path.suffix + ".tmp") + copyfile(planned_path, install) + install.replace(work_path) + planned_path.unlink(missing_ok=True) + _atomic_parquet(candidate_frame, candidate_manifest) + plan.update( + { + "ligand_3d_batch_size": batch_size, + "ligand_3d_batch_count": batch_count, + "ligand_3d_pair_count": pair_count, + "ligand_3d_plan_complete": True, + "ligand_3d_query_shard_count": query_shard_count, + "ligand_3d_estimated_work_min": estimated_work_min, + "ligand_3d_estimated_work_max": estimated_work_max, + "ligand_3d_candidate_manifest": _source_signature(candidate_manifest), + "ligand_3d_work": _source_signature(work_path), + } + ) + for key in list(plan): + if key.startswith("ligand_3d_retry_"): + plan.pop(key) + write_json_atomic(data_dir / PLAN_RELATIVE, plan) + LOG.info( + "ligand 3D planning: wrote %d pairs in %d batches (total %.1fs)", + pair_count, + batch_count, + perf_counter() - started, + ) + return { + "pair_count": pair_count, + "batch_size": batch_size, + "batch_count": batch_count, + "estimated_work_min": estimated_work_min, + "estimated_work_max": estimated_work_max, + "cached": False, + } + + +def _ligand_3d_batch(data_dir: Path, batch_index: int, batch_size: int) -> pd.DataFrame: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + plan = _load_plan(data_dir) + if batch_size != int(plan.get("ligand_3d_batch_size", -1)): + raise ValueError( + f"ligand 3D batch size is {plan.get('ligand_3d_batch_size')}, " + f"got {batch_size}" + ) + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + if _source_signature(work_path) != plan.get("ligand_3d_work"): + raise ValueError("ligand 3D work manifest changed after planning") + return pd.read_parquet( + work_path, + filters=[("ligand_3d_batch_index", "==", batch_index)], + ) + + +def plan_ligand_3d_retries( + data_dir: Path, + *, + batch_size: int, +) -> dict[str, Any]: + """Split only missing large 3D batches into small resumable retry units.""" + if batch_size < 1: + raise ValueError("ligand 3D retry batch size must be positive") + plan = _load_plan(data_dir) + if not plan.get("ligand_3d_plan_complete", False): + raise ValueError("complete ligand 3D candidate planning before retry planning") + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + if _source_signature(work_path) != plan.get("ligand_3d_work"): + raise ValueError("ligand 3D work manifest changed after planning") + batch_count = int(plan["ligand_3d_batch_count"]) + output_dir = data_dir / "scores" / "ligand_3d_pairs" + missing_original = [ + index + for index in range(batch_count) + if not (output_dir / f"{index}.parquet").is_file() + ] + if missing_original: + work = pd.read_parquet( + work_path, + filters=[("ligand_3d_batch_index", "in", missing_original)], + ) + else: + work = pd.DataFrame() + parts: list[pd.DataFrame] = [] + retry_index = 0 + if not work.empty: + order = [ + "query_entry", + "query_ligand_asym_id", + "estimated_work", + "target_entry", + "target_ligand_asym_id", + ] + ascending = [True, True, False, True, True] + for original_index, group in work.groupby("ligand_3d_batch_index", sort=True): + group = group.sort_values(order, ascending=ascending, ignore_index=True) + for start in range(0, len(group), batch_size): + part = group.iloc[start : start + batch_size].copy() + part["original_ligand_3d_batch_index"] = int(original_index) + part["retry_batch_index"] = retry_index + parts.append(part) + retry_index += 1 + retry_work = ( + pd.concat(parts, ignore_index=True) + if parts + else pd.DataFrame( + columns=[ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + "estimated_work", + "ligand_3d_batch_index", + "original_ligand_3d_batch_index", + "retry_batch_index", + ] + ) + ) + retry_path = data_dir / LIGAND_3D_RETRY_WORK_RELATIVE + _atomic_parquet(retry_work, retry_path) + plan.update( + { + "ligand_3d_retry_batch_size": batch_size, + "ligand_3d_retry_batch_count": retry_index, + "ligand_3d_retry_original_batches": missing_original, + "ligand_3d_retry_work": _source_signature(retry_path), + } + ) + write_json_atomic(data_dir / PLAN_RELATIVE, plan) + return { + "status": "planned", + "missing_original_batch_count": len(missing_original), + "retry_pair_count": len(retry_work), + "retry_batch_size": batch_size, + "retry_batch_count": retry_index, + } + + +def _ligand_3d_retry_batch( + data_dir: Path, batch_index: int, batch_size: int +) -> pd.DataFrame: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch index must be non-negative and batch size positive") + plan = _load_plan(data_dir) + if batch_size != int(plan.get("ligand_3d_retry_batch_size", -1)): + raise ValueError( + f"ligand 3D retry batch size is " + f"{plan.get('ligand_3d_retry_batch_size')}, got {batch_size}" + ) + retry_path = data_dir / LIGAND_3D_RETRY_WORK_RELATIVE + if _source_signature(retry_path) != plan.get("ligand_3d_retry_work"): + raise ValueError("ligand 3D retry work changed after planning") + return pd.read_parquet( + retry_path, + filters=[("retry_batch_index", "==", batch_index)], + ) + + +def finalize_ligand_3d_retries( + data_dir: Path, +) -> dict[str, Any]: + """Reassemble complete fine-grained retries into their original batches.""" + plan = _load_plan(data_dir) + retry_path = data_dir / LIGAND_3D_RETRY_WORK_RELATIVE + if _source_signature(retry_path) != plan.get("ligand_3d_retry_work"): + raise ValueError("ligand 3D retry work changed after planning") + retry_work = pd.read_parquet(retry_path) + pair_columns = [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + retry_output_dir = data_dir / "scores" / "ligand_3d_pair_retries" + valid_outputs: dict[int, pd.DataFrame] = {} + incomplete: list[int] = [] + for retry_index, expected in retry_work.groupby("retry_batch_index", sort=True): + retry_index = int(retry_index) + path = retry_output_dir / f"{retry_index}.parquet" + try: + schema = pq.read_schema(path) + observed = pd.read_parquet(path) + expected_pairs = pd.MultiIndex.from_frame(expected[pair_columns]) + observed_pairs = pd.MultiIndex.from_frame(observed[pair_columns]) + valid = set(schemas.LIGAND_3D_SCORE_SCHEMA.names).issubset( + schema.names + ) and observed_pairs.equals(expected_pairs) + except (OSError, ValueError): + valid = False + observed = pd.DataFrame() + if valid: + valid_outputs[retry_index] = observed + else: + incomplete.append(retry_index) + if incomplete: + raise ValueError(f"ligand 3D retries remain incomplete: {incomplete[:20]}") + + canonical_dir = data_dir / "scores" / "ligand_3d_pairs" + canonical_dir.mkdir(exist_ok=True, parents=True) + for original_index, expected_original in retry_work.groupby( + "original_ligand_3d_batch_index", sort=True + ): + scored_parts: list[pd.DataFrame] = [] + for retry_index, _expected in expected_original.groupby( + "retry_batch_index", sort=True + ): + retry_index = int(retry_index) + scored_parts.append(valid_outputs[retry_index]) + combined = pd.concat(scored_parts, ignore_index=True) + expected_pairs = pd.MultiIndex.from_frame(expected_original[pair_columns]) + combined_pairs = pd.MultiIndex.from_frame(combined[pair_columns]) + if len(combined) != len(expected_original) or set(combined_pairs) != set( + expected_pairs + ): + raise ValueError( + f"retry collation changed canonical pairs for batch {original_index}" + ) + combined = expected_original[pair_columns].merge( + combined, + on=pair_columns, + how="left", + validate="one_to_one", + ) + output = canonical_dir / f"{int(original_index)}.parquet" + temporary = output.with_suffix(".tmp.parquet") + combined.to_parquet( + temporary, + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + index=False, + ) + temporary.replace(output) + + plan["ligand_3d_retry_complete"] = True + write_json_atomic(data_dir / PLAN_RELATIVE, plan) + return { + "status": "complete", + "retry_batch_count": int(plan["ligand_3d_retry_batch_count"]), + "completed_retry_batch_count": len(valid_outputs), + } + + +def _ligand_3d_shard_batch( + data_dir: Path, batch_index: int, batch_size: int +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + _load_plan(data_dir) + shards = sorted({pdb_id[1:3] for pdb_id in published_scoring_query_ids(data_dir)}) + start = batch_index * batch_size + return shards[start : start + batch_size] + + +def finalize_ligand_archives( + data_dir: Path, + *, + archive_dir: Path | None = None, + expected_shards: list[str] | None = None, + threads: int = 4, + memory_limit: str = "8GB", +) -> dict[str, Any]: + """Validate canonical SDF coverage; updates can supply a staged archive folder.""" + archive_dir = archive_dir or data_dir / "ligand_archives" + if expected_shards is None: + expected_shards = [ + path.name + for path in (data_dir / "raw_entries").iterdir() + if path.is_dir() and any(path.glob("*.parquet")) + ] + expected_shards = sorted(expected_shards) + expected_shard_set = set(expected_shards) + archives = [] + for path in sorted(archive_dir.glob("*.parquet")): + if path.stem not in expected_shard_set and pq.read_metadata(path).num_rows == 0: + LOG.info(f"removing stale empty canonical ligand archive {path}") + path.unlink() + continue + archives.append(path) + observed_shards = [path.stem for path in archives] + if observed_shards != expected_shards: + raise ValueError( + "canonical ligand archive shards do not match raw entries: " + f"missing={sorted(set(expected_shards) - set(observed_shards))[:10]}, " + f"extra={sorted(set(observed_shards) - set(expected_shards))[:10]}" + ) + + if not archives: + annotation = data_dir / "index" / "annotation_table.parquet" + if annotation.is_file() and pq.read_metadata(annotation).num_rows: + raise ValueError( + "canonical ligand archives are empty but annotation has ligands" + ) + report = { + "status": "complete", + "shard_count": 0, + "ligand_count": 0, + "compressed_bytes": 0, + } + write_json_atomic(archive_dir / "manifest.json", report) + return report + + import duckdb + + annotation = data_dir / "index" / "annotation_table.parquet" + with duckdb.connect() as connection: + collate._configure_duckdb( + connection, threads=threads, memory_limit=memory_limit, scratch_dir=None + ) + connection.read_parquet( + [str(path) for path in archives], union_by_name=True + ).create_view("packed") + connection.read_parquet(str(annotation)).create_view("annotation") + row_count, unique_count, empty_count = connection.sql( + """ + SELECT + count(*)::BIGINT, + count(DISTINCT (pdb_id, ligand_asym_id))::BIGINT, + count(*) FILTER (WHERE sdf IS NULL OR octet_length(sdf) = 0 + OR pdb_id IS NULL OR ligand_asym_id IS NULL)::BIGINT + FROM packed + """ + ).fetchall()[0] + missing_count = connection.sql( + """ + WITH expected AS ( + SELECT DISTINCT + entry_pdb_id AS pdb_id, + ligand_asym_id + FROM annotation + WHERE ligand_asym_id IS NOT NULL + ) + SELECT count(*)::BIGINT + FROM expected + ANTI JOIN packed USING (pdb_id, ligand_asym_id) + """ + ).fetchall()[0][0] + if row_count != unique_count: + raise ValueError( + f"packed canonical ligand keys are not unique: {row_count} rows, " + f"{unique_count} unique keys" + ) + if empty_count or missing_count: + raise ValueError( + "invalid packed canonical ligands: " + f"empty_sdfs={empty_count}, missing_index_ligands={missing_count}" + ) + report = { + "status": "complete", + "shard_count": len(archives), + "ligand_count": row_count, + "compressed_bytes": sum(path.stat().st_size for path in archives), + } + write_json_atomic(archive_dir / "manifest.json", report) + return report + + +def make_foldseek_input_manifest(data_dir: Path, cif_root: Path) -> Path: + """List release entries containing protein chains without walking PDB.""" + _load_plan(data_dir, recheck_source=True) + pdb_ids = ( + pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=["entry_pdb_id"], + filters=[("chain_receptor_type", "==", "protein")], + )["entry_pdb_id"] + .astype(str) + .drop_duplicates() + .sort_values() + ) + output = data_dir / FOLDSEEK_INPUT_RELATIVE + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.tsv") + with temporary.open("w") as handle: + for pdb_id in pdb_ids: + cif_path = ( + cif_root + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + handle.write(f"{cif_path}\n") + temporary.replace(output) + return output + + +def make_mmseqs_input_fasta(data_dir: Path) -> Path: + """Write all release protein chains using the PDB/auth-chain identifiers.""" + chains = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_auth_id", + "chain_receptor_type", + "chain_sequence", + ], + filters=[("chain_receptor_type", "==", "protein")], + ) + chains = chains.loc[ + chains["chain_auth_id"].notna() + & chains["chain_sequence"].notna() + & chains["chain_sequence"].ne("") + ].copy() + chains["identifier"] = ( + chains["entry_pdb_id"].astype(str) + "_" + chains["chain_auth_id"].astype(str) + ) + sequence_counts = chains.groupby("identifier", observed=True)[ + "chain_sequence" + ].nunique() + conflicting = sequence_counts[sequence_counts.gt(1)].index.tolist() + if conflicting: + raise ValueError( + "auth-chain identifiers have conflicting protein sequences: " + f"{conflicting[:10]}" + ) + chains = chains.drop_duplicates("identifier").sort_values("identifier") + if not chains["chain_sequence"].astype(str).str.fullmatch("[A-Za-z]+").all(): + raise ValueError("protein sequences must contain one-letter amino-acid codes") + output = data_dir / "manifests" / "mmseqs_createdb_inputs.fasta" + output.parent.mkdir(exist_ok=True, parents=True) + temporary = output.with_suffix(".tmp.fasta") + with temporary.open("w") as handle: + for row in chains.itertuples(index=False): + handle.write(f">{row.identifier}\n{row.chain_sequence}\n") + temporary.replace(output) + return output + + +def _shard_batch( + data_dir: Path, + batch_index: int, + batch_size: int, + *, + search_db: str = "holo", +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + if search_db == "apo": + _load_linked_apo_plan(data_dir) + else: + _load_plan(data_dir) + manifest_paths = ( + [ + data_dir / LINKED_APO_QUERY_MANIFEST_RELATIVE, + data_dir / INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + ] + if search_db == "apo" + else [data_dir / MANIFEST_RELATIVE] + ) + shards = sorted( + { + str(shard) + for path in manifest_paths + for shard in pd.read_parquet(path, columns=["shard"])["shard"].unique() + } + ) + start = batch_index * batch_size + return [str(value) for value in shards[start : start + batch_size]] + + +def _entry_shard_batch(data_dir: Path, batch_index: int, batch_size: int) -> list[str]: + """Select raw-entry shards, including entries without protein receptors.""" + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + shards = sorted( + path.name for path in (data_dir / "raw_entries").iterdir() if path.is_dir() + ) + start = batch_index * batch_size + return shards[start : start + batch_size] + + +def _score_partition_batch(batch_index: int, batch_size: int) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + partitions = [chunk[0] for chunk in tasks.scatter_collate_partitions()] + start = batch_index * batch_size + return partitions[start : start + batch_size] + + +def _cluster_parameters( + *, + metrics: list[str] | None, + thresholds: list[int] | None, + entity_type: clusters.ClusterEntity = "ligand", +) -> tuple[list[str], list[int]]: + defaults = ( + DEFAULT_CLUSTER_METRICS + if entity_type == "ligand" + else sorted(clusters.INTERFACE_CLUSTER_METRICS) + ) + selected_metrics = list(dict.fromkeys(metrics or defaults)) + selected_thresholds = sorted( + set(thresholds or DEFAULT_CLUSTER_THRESHOLDS), reverse=True + ) + if not selected_metrics: + raise ValueError("at least one clustering metric is required") + supported = ( + set(DEFAULT_CLUSTER_METRICS) + if entity_type == "ligand" + else set(clusters.INTERFACE_CLUSTER_METRICS) + ) + unsupported = sorted(set(selected_metrics).difference(supported)) + if unsupported: + if set(unsupported).intersection({"shape", "color", "sucos_shape"}): + raise ValueError( + "raw 3D ligand diagnostics cannot be clustered; use " + "sucos_shape_pocket_qcov" + ) + raise ValueError(f"unsupported release clustering metrics: {unsupported}") + if not selected_thresholds or not all( + 0 <= threshold <= 100 for threshold in selected_thresholds + ): + raise ValueError("clustering thresholds must be in [0, 100]") + return selected_metrics, selected_thresholds + + +def _interface_clustering_min_residues(data_dir: Path) -> tuple[int, bool]: + """Return the ingest-frozen interface threshold and whether it is authoritative.""" + marker_path = data_dir / "index" / "collation.json" + if not marker_path.is_file(): + return DEFAULT_MIN_INTERFACE_RESIDUES, False + try: + marker = cast(dict[str, Any], json.loads(marker_path.read_text())) + threshold = int(marker["interface_min_residues"]) + except (OSError, KeyError, TypeError, ValueError, json.JSONDecodeError) as exc: + raise ValueError( + "collated interface annotations do not record " + "interface.min_interface_residues" + ) from exc + if threshold < 1: + raise ValueError("collated interface minimum must be positive") + return threshold, True + + +def _validate_interface_clustering_universe( + data_dir: Path, *, min_interface_residues: int +) -> None: + """Ensure clustering sees the same residue-filtered universe as ingest.""" + import duckdb + + annotation_path = data_dir / "index" / "interface_annotation_table.parquet" + row = duckdb.sql( + dedent( + f""" + SELECT count(*) + FROM read_parquet('{annotation_path.as_posix()}') + WHERE len(interface_chain_1_residue_numbers) < {min_interface_residues} + OR len(interface_chain_2_residue_numbers) < {min_interface_residues} + """ + ) + ).fetchone() + invalid_count = int(row[0]) if row is not None else 0 + if invalid_count: + raise ValueError( + f"interface annotation contains {invalid_count} rows below the frozen " + f"minimum of {min_interface_residues} residues per side" + ) + + +def plan_clustering( + data_dir: Path, + *, + metrics: list[str] | None = None, + thresholds: list[int] | None = None, + source_batch_size: int = 20, + cover_batch_size: int = 1, + symmetric_bucket_count: int = clusters.SYMMETRIC_EDGE_BUCKET_COUNT, + entity_type: clusters.ClusterEntity = "ligand", +) -> dict[str, Any]: + """Plan internal connectivity plus directed and Tanimoto set covers.""" + if source_batch_size < 1 or cover_batch_size < 1: + raise ValueError("clustering batch sizes must be positive") + selected_metrics, selected_thresholds = _cluster_parameters( + metrics=metrics, + thresholds=thresholds, + entity_type=entity_type, + ) + interface_min_residues: int | None = None + if entity_type == "interface": + ( + interface_min_residues, + threshold_is_frozen, + ) = _interface_clustering_min_residues(data_dir) + if threshold_is_frozen: + _validate_interface_clustering_universe( + data_dir, + min_interface_residues=interface_min_residues, + ) + # The system-based component node universe is needed for interface metrics + # and for score (protein/pocket) metrics; every chemical metric uses the + # shared ligand_smiles_id universe read directly from the fingerprint table. + has_component_universe = entity_type == "interface" or any( + not is_chemical_cluster_metric(metric) for metric in selected_metrics + ) + if has_component_universe: + clusters.prepare_component_node_universe( + data_dir, + entity_type=entity_type, + ) + symmetric_plan = clusters.prepare_symmetric_edge_plan( + data_dir=data_dir, + metrics=selected_metrics, + source_batch_size=source_batch_size, + bucket_count=symmetric_bucket_count, + entity_type=entity_type, + ) + cluster_root = clusters._cluster_root(data_dir, entity_type) + sampling_root = clusters._sampling_root(data_dir, entity_type) + cluster_plan_path = cluster_root / "clustering_plan.json" + universe_hash: str | None = None + if has_component_universe: + _, universe_manifest_path = clusters._component_node_universe_paths( + data_dir, entity_type + ) + universe_hash = str( + json.loads(universe_manifest_path.read_text())["universe_hash"] + ) + cluster_selection = { + "entity_type": entity_type, + "metrics": selected_metrics, + "thresholds": selected_thresholds, + "published_cluster_types": ["set_cover", "directed_set_cover"], + "representative_selection": "greedy_residual_gain", + "symmetric_plan_hash": symmetric_plan["plan_hash"], + "component_universe_hash": universe_hash, + } + if interface_min_residues is not None: + cluster_selection["min_interface_residues"] = interface_min_residues + set_cover_root = sampling_root / "set_cover" + prior_selection: dict[str, Any] | None = None + if cluster_plan_path.is_file(): + try: + prior_selection = json.loads(cluster_plan_path.read_text()) + except (OSError, ValueError, json.JSONDecodeError): + pass + if prior_selection != cluster_selection: + if set_cover_root.exists(): + rmtree(set_cover_root) + directed_cover_root = sampling_root / "directed_set_cover" + for output_dir in directed_cover_root.glob("metric=*"): + rmtree(output_dir) + for diagnostics in [ + cluster_root / "stats.parquet", + cluster_root / "stats.json", + ]: + diagnostics.unlink(missing_ok=True) + write_json_atomic(cluster_plan_path, cluster_selection) + symmetric_shard_count = len(selected_metrics) * symmetric_bucket_count + # TODO(mhfp6): MHFP6 is planned as a straight ECFP4 analog, so every + # chemical metric adds one reciprocal set cover per threshold (doubling the + # ligand set-cover array with the default metrics). Once MHFP6 clusters are + # validated on a release, consider extending it beyond this mirror: its own + # threshold list and cover batch sizing here, and the ECFP4-only consumers + # (eval stratification labels, ``cross_similarity`` default metric). + chemical_metric_count = len( + [metric for metric in selected_metrics if is_chemical_cluster_metric(metric)] + ) + set_cover_task_count = ( + chemical_metric_count * len(selected_thresholds) + if entity_type == "ligand" + else 0 + ) + directed_cover_task_count = len( + [ + metric + for metric in selected_metrics + if not is_chemical_cluster_metric(metric) + ] + ) + return { + "status": "planned", + "entity_type": entity_type, + "metrics": selected_metrics, + "thresholds": selected_thresholds, + "min_interface_residues": interface_min_residues, + "source_batch_size": source_batch_size, + "symmetric_bucket_count": symmetric_bucket_count, + "symmetric_fragment_batch_count": len(symmetric_plan["batches"]), + "symmetric_edge_shard_count": symmetric_shard_count, + "component_reduction_batch_count": symmetric_shard_count, + "set_cover_task_count": set_cover_task_count, + "cover_batch_size": cover_batch_size, + "set_cover_batch_count": math.ceil(set_cover_task_count / cover_batch_size), + "directed_cover_task_count": directed_cover_task_count, + "directed_cover_batch_count": math.ceil( + directed_cover_task_count / cover_batch_size + ), + } + + +def summarize_clustering_artifacts( + data_dir: Path, + *, + metrics: list[str] | None = None, + thresholds: list[int] | None = None, + entity_type: clusters.ClusterEntity = "ligand", +) -> dict[str, Any]: + """Validate published clusters and write compact diagnostic statistics.""" + selected_metrics, selected_thresholds = _cluster_parameters( + metrics=metrics, + thresholds=thresholds, + entity_type=entity_type, + ) + output_dir = clusters._cluster_root(data_dir, entity_type) + sampling_root = clusters._sampling_root(data_dir, entity_type) + directed_sampling_dir = sampling_root / "directed_set_cover" + set_cover_dir = sampling_root / "set_cover" + node_column = clusters._cluster_node_column(entity_type) + centroid_column = ( + "centroid_ligand_id" if entity_type == "ligand" else "centroid_system_id" + ) + artifacts: list[tuple[str, int, str, bool, Path]] = [] + for metric in selected_metrics: + for threshold in selected_thresholds: + if entity_type == "ligand" and is_chemical_cluster_metric(metric): + artifacts.append( + ( + metric, + threshold, + "set_cover", + False, + set_cover_dir + / f"metric={metric}" + / f"threshold={threshold}.parquet", + ) + ) + else: + artifacts.append( + ( + metric, + threshold, + "directed_set_cover", + True, + directed_sampling_dir + / f"metric={metric}" + / f"threshold={threshold}.parquet", + ) + ) + expected_paths = {path for *_, path in artifacts} + rows: list[dict[str, Any]] = [] + issues: list[str] = [] + started = perf_counter() + for index, (metric, threshold, cluster, directed, path) in enumerate( + artifacts, start=1 + ): + if not path.is_file(): + issues.append(f"missing cluster artifact: {path}") + continue + frame = pd.read_parquet(path, columns=[node_column, "label", centroid_column]) + duplicate_nodes = int(frame[node_column].duplicated().sum()) + null_labels = int(frame["label"].isna().sum()) + sizes = frame["label"].dropna().astype(str).value_counts() + rows.append( + { + "metric": metric, + "threshold": threshold, + "cluster": cluster, + "directed": directed, + "node_count": len(frame), + "cluster_count": len(sizes), + "singleton_cluster_count": int((sizes == 1).sum()), + "largest_cluster_size": int(sizes.max()) if len(sizes) else 0, + "median_cluster_size": float(sizes.median()) if len(sizes) else 0.0, + "p95_cluster_size": ( + float(sizes.quantile(0.95)) if len(sizes) else 0.0 + ), + "duplicate_node_count": duplicate_nodes, + "null_label_count": null_labels, + "file_size_bytes": path.stat().st_size, + } + ) + if duplicate_nodes: + issues.append(f"{path} contains {duplicate_nodes} duplicate node IDs") + if null_labels: + issues.append(f"{path} contains {null_labels} null labels") + centroid_counts = ( + frame[node_column].eq(frame[centroid_column]).groupby(frame["label"]).sum() + ) + if centroid_counts.ne(1).any(): + issues.append(f"{path} must have exactly one representative row per label") + if index % 10 == 0 or index == len(artifacts): + elapsed = perf_counter() - started + rate = index / elapsed + LOG.info( + "cluster statistics progress: " + f"validated={index}/{len(artifacts)} rate={rate:.2f}/s " + f"eta_seconds={(len(artifacts) - index) / rate:.1f}" + ) + + stats = pd.DataFrame(rows) + if len(stats) == len(artifacts): + for metric in selected_metrics: + metric_stats = stats[stats["metric"].eq(metric)] + node_counts = set(metric_stats["node_count"].astype(int)) + if len(node_counts) != 1: + issues.append( + f"{metric} has inconsistent node counts: {sorted(node_counts)}" + ) + published_paths = set( + directed_sampling_dir.glob("metric=*/threshold=*.parquet") + ) | set(set_cover_dir.glob("metric=*/threshold=*.parquet")) + unexpected_artifacts = sorted( + path.relative_to(data_dir).as_posix() + for path in published_paths.difference(expected_paths) + ) + if unexpected_artifacts: + issues.append( + f"unexpected published cluster artifacts: {unexpected_artifacts[:20]}" + ) + + selected_metric_set = set(selected_metrics) + published_metrics = { + path.parent.name.removeprefix("metric=") for path in published_paths + } + unexpected_metrics = sorted(published_metrics.difference(selected_metric_set)) + if unexpected_metrics: + issues.append(f"unexpected published cluster metrics: {unexpected_metrics}") + + stats_path = output_dir / "stats.parquet" + _atomic_parquet(stats, stats_path) + report = { + "status": "complete" if not issues else "invalid", + "entity_type": entity_type, + "metric_count": len(selected_metrics), + "thresholds": selected_thresholds, + "artifact_count": len(stats), + "expected_artifact_count": len(artifacts), + "unexpected_artifacts": unexpected_artifacts, + "unexpected_metrics": unexpected_metrics, + "issues": issues, + "stats_path": stats_path.relative_to(data_dir).as_posix(), + "elapsed_seconds": perf_counter() - started, + } + write_json_atomic(output_dir / "stats.json", report) + if issues: + raise ValueError(f"invalid clustering artifacts: {issues[:10]}") + return report + + +def _component_source_batch( + data_dir: Path, + *, + metrics: list[str], + batch_index: int, + batch_size: int, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + batches = tasks.scatter_component_reduction_sources( + data_dir=data_dir, + metrics=metrics, + batch_size=batch_size, + entity_type=entity_type, + ) + return batches[batch_index] if batch_index < len(batches) else [] + + +def _symmetric_fragment_batch( + data_dir: Path, + *, + batch_index: int, + batch_size: int, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[dict[str, Any]]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + plan = clusters.load_symmetric_edge_plan(data_dir, entity_type=entity_type) + start = batch_index * batch_size + return cast(list[dict[str, Any]], plan["batches"][start : start + batch_size]) + + +def _symmetric_edge_shard_batch( + data_dir: Path, + *, + batch_index: int, + batch_size: int, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[tuple[str, int]]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + plan = clusters.load_symmetric_edge_plan(data_dir, entity_type=entity_type) + work = [ + (str(metric), bucket) + for metric in plan["metrics"] + for bucket in range(int(plan["bucket_count"])) + ] + start = batch_index * batch_size + return work[start : start + batch_size] + + +def _cover_batch( + *, + metrics: list[str], + thresholds: list[int], + batch_index: int, + batch_size: int, +) -> list[tuple[str, int]]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + work = [(metric, threshold) for metric in metrics for threshold in thresholds] + start = batch_index * batch_size + return work[start : start + batch_size] + + +def _directed_cover_batch( + *, + metrics: list[str], + thresholds: list[int], + batch_index: int, + batch_size: int, +) -> list[tuple[str, int]]: + """Return complete threshold groups for one batch of directed metrics.""" + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + start = batch_index * batch_size + selected = metrics[start : start + batch_size] + return [(metric, threshold) for metric in selected for threshold in thresholds] + + +def _scoring_config( + data_dir: Path, + max_seqs: int, + *, + sub_databases: Iterable[str] = ("holo",), + max_query_protein_chains: int = 30, + max_query_proper_ligand_chains: int = 30, +) -> Any: + selected_databases = list(dict.fromkeys(sub_databases)) + minimum_thresholds = {} + if "apo" in selected_databases: + minimum_thresholds["protein_lddt_weighted_sum"] = 0.2 + return config.get_config( + config={ + "scorer": { + "sub_databases": ",".join(selected_databases), + "max_query_protein_chains": max_query_protein_chains, + "max_query_proper_ligand_chains": (max_query_proper_ligand_chains), + "minimum_thresholds": minimum_thresholds, + }, + "foldseek": {"max_seqs": max_seqs, "min_seq_id": 0.0}, + "mmseqs": {"max_seqs": max_seqs, "min_seq_id": 0.0}, + }, + cached=False, + ) + + +def _scoring_config_from_plan( + data_dir: Path, + plan: Mapping[str, Any], + *, + sub_databases: Iterable[str] = ("holo",), +) -> Any: + """Build config before or after derived-score batch limits are planned.""" + protein_limit = plan.get("score_max_query_protein_chains") + ligand_limit = plan.get("score_max_query_proper_ligand_chains") + if (protein_limit is None) != (ligand_limit is None): + raise ValueError("protein scoring plan contains incomplete score limits") + if protein_limit is None: + return _scoring_config( + data_dir, + int(plan["max_seqs"]), + sub_databases=sub_databases, + ) + assert ligand_limit is not None + return _scoring_config( + data_dir, + int(plan["max_seqs"]), + sub_databases=sub_databases, + max_query_protein_chains=int(protein_limit), + max_query_proper_ligand_chains=int(ligand_limit), + ) + + +def _database_query_ids(database: Path, alignment_type: str) -> set[str]: + identifiers = databases.database_identifiers(database) + if alignment_type == "foldseek": + return {identifier.replace("pdb_0000", "", 1)[:4] for identifier in identifiers} + return {identifier.split("_", maxsplit=1)[0] for identifier in identifiers} + + +def publish_search_database_bundles( + data_dir: Path, + *, + alignment_types: Iterable[str], +) -> dict[str, dict[str, int | str]]: + """Publish the minimal portable search targets as one atomic generation.""" + output = data_dir / "search_databases" + staging = data_dir / ".search_databases.installing" + backup = data_dir / ".search_databases.previous" + if backup.exists() and not output.exists(): + backup.rename(output) + for path in (staging, backup): + if path.exists(): + rmtree(path) + staging.mkdir(parents=True) + reports: dict[str, dict[str, int | str]] = {} + try: + for alignment_type in alignment_types: + reports[alignment_type] = databases.publish_search_database_bundle( + source_root=(data_dir / "dbs" / "subdbs" / f"holo_{alignment_type}"), + target_root=staging / f"holo_{alignment_type}", + aln_type=alignment_type, + ) + monomer_source = data_dir / "dbs" / "subdbs" / f"monomer_{alignment_type}" + if (monomer_source / "exact_cluster.json").is_file(): + databases.publish_search_database_bundle( + source_root=monomer_source, + target_root=staging / f"monomer_{alignment_type}", + aln_type=alignment_type, + ) + overlay_source = ( + data_dir / "dbs/weekly_delta/subdbs" / f"holo_{alignment_type}" + ) + if (overlay_source / "exact_cluster.json").is_file(): + databases.publish_search_database_bundle( + source_root=overlay_source, + target_root=staging / "weekly_delta" / f"holo_{alignment_type}", + aln_type=alignment_type, + ) + shadowed = data_dir / "manifests/weekly_shadowed_entries.parquet" + if shadowed.is_file(): + copyfile(shadowed, staging / "shadowed_entries.parquet") + if output.exists(): + output.rename(backup) + staging.rename(output) + except BaseException: + if staging.exists(): + rmtree(staging) + if backup.exists() and not output.exists(): + backup.rename(output) + raise + if backup.exists(): + rmtree(backup) + return reports + + +def finalize_alignment_artifacts(data_dir: Path) -> dict[str, Any]: + """Validate compact release shards from their atomic mapping manifests.""" + plan = _load_plan(data_dir, recheck_source=True, recheck_score_inputs=False) + expected_queries = set( + pd.read_parquet(data_dir / MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + counts: dict[str, int] = {} + missing: dict[str, list[str]] = {} + cluster_manifests: dict[str, dict[str, Any]] = {} + skipped_query_details: dict[str, dict[str, Any]] = {} + backend_queries: dict[str, set[str]] = {} + for alignment_type in plan["alignment_types"]: + root = data_dir / "dbs" / "subdbs" / f"holo_{alignment_type}" + cluster_manifest_path = root / "exact_cluster.json" + if not cluster_manifest_path.is_file(): + raise FileNotFoundError( + f"missing exact-cluster manifest: {cluster_manifest_path}" + ) + cluster_manifest = json.loads(cluster_manifest_path.read_text()) + if cluster_manifest.get("alignment_type") != alignment_type: + raise ValueError(f"invalid exact-cluster manifest: {cluster_manifest_path}") + clustering = plan["target_clustering"] + for key in ["identity", "coverage", "coverage_mode"]: + if cluster_manifest.get(key) != clustering[key]: + raise ValueError( + f"{alignment_type} target clustering does not match plan: " + f"{key}={cluster_manifest.get(key)!r}" + ) + source_index = cluster_manifest.get("source_index") + if not isinstance(source_index, dict): + raise ValueError( + f"invalid exact-cluster source signature: {cluster_manifest_path}" + ) + source_path = root / str(source_index["name"]) + source_stat = source_path.stat() + observed_source = { + "name": source_path.name, + "size": source_stat.st_size, + "mtime_ns": source_stat.st_mtime_ns, + } + if observed_source != source_index: + raise ValueError( + f"{alignment_type} target DB changed after exact clustering" + ) + for artifact_key in ["search_target", "conversion_target"]: + artifact = root / str(cluster_manifest[artifact_key]) + if not artifact.with_suffix(".dbtype").is_file(): + raise FileNotFoundError( + f"missing {alignment_type} {artifact_key}: {artifact}" + ) + bundle_sources = databases._search_database_bundle_sources( + root, + cluster_manifest, + alignment_type, + ) + if databases._has_external_database_links(root, paths=bundle_sources): + raise ValueError( + f"{alignment_type} target database contains external or broken links" + ) + cluster_manifests[alignment_type] = cluster_manifest + backend_queries[alignment_type] = _database_query_ids( + root / root.name, alignment_type + ).intersection(expected_queries) + + manifest_root = data_dir / "alignments" / "manifests" + manifest_paths = sorted(manifest_root.glob("shard=*.json")) + expected_shards = {pdb_id[1:3] for pdb_id in expected_queries} + observed_manifest_shards = { + path.stem.removeprefix("shard=") for path in manifest_paths + } + absent_manifests = sorted(expected_shards.difference(observed_manifest_shards)) + if absent_manifests: + missing["mapping_manifests"] = absent_manifests + + lookup_signature = tasks._completed_alignment_chain_lookup(data_dir) + raw_queries_by_backend: dict[str, set[str]] = { + alignment_type: set() for alignment_type in plan["alignment_types"] + } + mapped_queries_by_backend: dict[str, set[str]] = { + alignment_type: set() for alignment_type in plan["alignment_types"] + } + release_shards_by_backend: dict[str, set[str]] = { + alignment_type: set() for alignment_type in plan["alignment_types"] + } + protein_score_sources: list[dict[str, Any]] = [] + cigar_sources: list[dict[str, Any]] = [] + invalid_manifests: list[str] = [] + for manifest_path in manifest_paths: + shard = manifest_path.stem.removeprefix("shard=") + try: + shard_manifest = json.loads(manifest_path.read_text()) + except (OSError, TypeError, ValueError): + invalid_manifests.append(shard) + continue + inputs = shard_manifest.get("inputs") + outputs = shard_manifest.get("outputs") + protein_score_outputs = shard_manifest.get("protein_score_outputs") + shard_skipped = shard_manifest.get("skipped_queries") + if ( + shard_manifest.get("shard") != shard + or shard_manifest.get("alignment_chain_lookup") != lookup_signature + or not isinstance(inputs, dict) + or not isinstance(outputs, dict) + or not isinstance(protein_score_outputs, dict) + or not isinstance(shard_skipped, dict) + ): + invalid_manifests.append(shard) + continue + skipped_query_details.update( + {str(key): value for key, value in shard_skipped.items()} + ) + for alignment_type in plan["alignment_types"]: + signatures = inputs.get(alignment_type) + if not isinstance(signatures, list): + invalid_manifests.append(shard) + continue + raw_queries = { + Path(str(signature["name"])).stem for signature in signatures + } + raw_queries_by_backend[alignment_type].update(raw_queries) + mapped_queries_by_backend[alignment_type].update( + raw_queries.difference(shard_skipped) + ) + expected_output = outputs.get(alignment_type) + expected_protein_scores = protein_score_outputs.get(alignment_type) + if not signatures: + if expected_output is not None or expected_protein_scores is not None: + invalid_manifests.append(shard) + continue + release = tasks._alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=alignment_type, + shard=shard, + ) + if not isinstance(expected_output, dict) or not release.is_file(): + invalid_manifests.append(shard) + continue + stat = release.stat() + if expected_output != { + "name": release.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + }: + invalid_manifests.append(shard) + continue + columns = set(pq.read_schema(release).names) + if not schemas.release_alignment_mapping_schema_is_current( + columns, alignment_type=alignment_type, include_scores=False + ): + invalid_manifests.append(shard) + continue + protein_scores = tasks._protein_similarity_score_path( + data_dir=data_dir, + alignment_type=alignment_type, + shard=shard, + ) + if ( + not isinstance(expected_protein_scores, dict) + or not protein_scores.is_file() + or not pq.read_schema(protein_scores).equals( + schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA + ) + ): + invalid_manifests.append(shard) + continue + score_stat = protein_scores.stat() + if expected_protein_scores != { + "name": protein_scores.name, + "size": score_stat.st_size, + "mtime_ns": score_stat.st_mtime_ns, + }: + invalid_manifests.append(shard) + continue + protein_score_sources.append( + { + "alignment_type": alignment_type, + "shard": shard, + **_source_signature(protein_scores), + "rows": int(pq.ParquetFile(protein_scores).metadata.num_rows), + } + ) + cigar_sources.append( + { + "alignment_type": alignment_type, + "shard": shard, + **_source_signature(release), + "rows": int(pq.ParquetFile(release).metadata.num_rows), + } + ) + release_shards_by_backend[alignment_type].add(shard) + if invalid_manifests: + missing["invalid_mapping_manifests"] = sorted(set(invalid_manifests))[:100] + + observed_raw_all: set[str] = set() + observed_mapped_all: set[str] = set() + for alignment_type in plan["alignment_types"]: + raw_queries = raw_queries_by_backend[alignment_type] + mapped_queries = mapped_queries_by_backend[alignment_type] + skipped_queries = raw_queries.intersection(skipped_query_details) + observed_raw_all.update(raw_queries) + observed_mapped_all.update(mapped_queries) + counts[f"{alignment_type}_aln"] = len(raw_queries) + counts[f"{alignment_type}_mapped_aln"] = len(mapped_queries) + counts[f"{alignment_type}_skipped_queries"] = len(skipped_queries) + counts[f"{alignment_type}_release_shards"] = len( + release_shards_by_backend[alignment_type] + ) + absent_raw = sorted(backend_queries[alignment_type].difference(raw_queries)) + if absent_raw: + missing[f"{alignment_type}_aln"] = absent_raw[:100] + unexpected_raw = sorted(raw_queries.difference(expected_queries)) + if unexpected_raw: + missing[f"{alignment_type}_aln_unexpected"] = unexpected_raw[:100] + raw_without_mapping = sorted( + raw_queries.difference(mapped_queries).difference(skipped_queries) + ) + if raw_without_mapping: + missing[f"{alignment_type}_mapping"] = raw_without_mapping[:100] + absent_raw_all = sorted(expected_queries.difference(observed_raw_all)) + if absent_raw_all: + missing["all_backends_aln"] = absent_raw_all[:100] + absent_mapped_all = sorted( + expected_queries.difference(skipped_query_details).difference( + observed_mapped_all + ) + ) + if absent_mapped_all: + missing["all_backends_mapped_aln"] = absent_mapped_all[:100] + if missing: + raise ValueError(f"protein alignment artifacts are incomplete: {missing}") + search_database_bundles = publish_search_database_bundles( + data_dir, + alignment_types=plan["alignment_types"], + ) + report = { + **{ + key: plan[key] + for key in [ + "query_count", + "protein_chain_count", + "shard_count", + "max_seqs", + "search_databases", + "alignment_types", + "target_clustering", + ] + }, + "status": "complete", + "artifact_counts": counts, + "exact_cluster_manifests": cluster_manifests, + "search_database_bundles": search_database_bundles, + "skipped_queries": skipped_query_details, + "protein_similarity_score_rows": sum( + int(source["rows"]) for source in protein_score_sources + ), + "alignment_cigar_rows": sum(int(source["rows"]) for source in cigar_sources), + } + write_json_atomic(data_dir / "alignments" / "manifest.json", report) + write_json_atomic( + data_dir / "exports" / "protein_similarity_scores.manifest.json", + { + "status": "complete", + "sources": protein_score_sources, + "row_count": report["protein_similarity_score_rows"], + }, + ) + return report + + +def _ligand_3d_pair_validation_inputs( + *, data_dir: Path, work_path: Path, pair_paths: list[Path] +) -> dict[str, Any]: + """Fingerprint inputs covered by the expensive pair-score audit.""" + digest = hashlib.sha256() + pair_root = data_dir / "scores" / "ligand_3d_pairs" + for path in pair_paths: + stat = path.stat() + relative = path.relative_to(pair_root).as_posix() + digest.update(f"{relative}\0{stat.st_size}\0{stat.st_mtime_ns}\n".encode()) + return { + "work": _source_signature(work_path), + "pair_file_count": len(pair_paths), + "pair_files_sha256": digest.hexdigest(), + "required_schema": schemas.LIGAND_3D_SCORE_SCHEMA.names, + } + + +def finalize_ligand_3d_artifacts(data_dir: Path) -> dict[str, Any]: + """Validate canonical pair coverage and merged score completion.""" + started = perf_counter() + LOG.info("score finalization: validating plan and candidate manifest") + plan = _load_plan(data_dir) + if not plan.get("ligand_3d_plan_complete", False): + raise ValueError("ligand 3D planning did not complete") + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + if _source_signature(work_path) != plan.get("ligand_3d_work"): + raise ValueError("ligand 3D work manifest changed after planning") + candidate_manifest_path = data_dir / LIGAND_3D_CANDIDATE_MANIFEST_RELATIVE + if _source_signature(candidate_manifest_path) != plan.get( + "ligand_3d_candidate_manifest" + ): + raise ValueError("ligand 3D candidate manifest changed after planning") + candidate_manifest = pd.read_parquet(candidate_manifest_path) + candidate_count = len(candidate_manifest) + ligand_pair_score_rows = 0 + phase_started = perf_counter() + for index, row in enumerate(candidate_manifest.itertuples(index=False), start=1): + path = Path(str(row.path)) + if not path.is_file(): + raise FileNotFoundError(path) + stat = path.stat() + if stat.st_size != int(row.size) or stat.st_mtime_ns != int(row.mtime_ns): + raise ValueError(f"ligand 3D candidate changed after planning: {path}") + ligand_pair_path = Path(str(row.ligand_pair_path)) + if not ligand_pair_path.is_file(): + raise FileNotFoundError(ligand_pair_path) + ligand_pair_stat = ligand_pair_path.stat() + ligand_pair_rows = pq.ParquetFile(ligand_pair_path).metadata.num_rows + if ( + ligand_pair_stat.st_size != int(row.ligand_pair_size) + or ligand_pair_stat.st_mtime_ns != int(row.ligand_pair_mtime_ns) + or ligand_pair_rows != int(row.ligand_pair_rows) + ): + raise ValueError( + f"ligand pair score shard changed after planning: {ligand_pair_path}" + ) + if not pq.read_schema(ligand_pair_path).equals( + schemas.LIGAND_PAIR_SCORE_SCHEMA + ): + raise ValueError( + f"ligand pair score shard has an unexpected schema: {ligand_pair_path}" + ) + ligand_pair_score_rows += ligand_pair_rows + if index % 250 == 0 or index == candidate_count: + LOG.info( + "score finalization candidate manifests: " + f"validated={index}/{candidate_count} " + f"elapsed_seconds={perf_counter() - phase_started:.1f}" + ) + + pair_dir = data_dir / "scores" / "ligand_3d_pairs" + pair_paths = sorted(pair_dir.glob("*.parquet")) + expected_batches = set(range(int(plan["ligand_3d_batch_count"]))) + observed_batches = {int(path.stem) for path in pair_paths if path.stem.isdigit()} + if observed_batches != expected_batches: + raise ValueError( + "ligand 3D pair score batches are incomplete: " + f"missing={sorted(expected_batches - observed_batches)[:10]}, " + f"extra={sorted(observed_batches - expected_batches)[:10]}" + ) + expected_pdb_ids = published_scoring_query_ids(data_dir) + expected_query_shards = {pdb_id[1:3] for pdb_id in expected_pdb_ids} + final_score_dir = data_dir / "scores" / "search_db=holo" + final_score_paths = sorted(final_score_dir.glob("*.parquet")) + observed_final_shards = {path.stem for path in final_score_paths} + if observed_final_shards != expected_query_shards: + raise ValueError( + "packed ligand 3D score shards are incomplete: " + f"missing={sorted(expected_query_shards - observed_final_shards)[:10]}, " + f"extra={sorted(observed_final_shards - expected_query_shards)[:10]}" + ) + LOG.info( + f"score finalization: validating {len(final_score_paths)} packed score schemas" + ) + phase_started = perf_counter() + for index, path in enumerate(final_score_paths, start=1): + schema = pq.read_schema(path) + missing = sorted( + set(schemas.PROTEIN_SIMILARITY_SCHEMA.names).difference(schema.names) + ) + if missing: + raise ValueError(f"packed score shard {path} is missing {missing}") + if index % 100 == 0 or index == len(final_score_paths): + LOG.info( + "score finalization packed schemas: " + f"validated={index}/{len(final_score_paths)} " + f"elapsed_seconds={perf_counter() - phase_started:.1f}" + ) + + pair_validation_inputs = _ligand_3d_pair_validation_inputs( + data_dir=data_dir, + work_path=work_path, + pair_paths=pair_paths, + ) + validation_path = data_dir / LIGAND_3D_PAIR_VALIDATION_RELATIVE + cached_validation: dict[str, Any] = {} + if validation_path.is_file(): + try: + cached_validation = json.loads(validation_path.read_text()) + except (OSError, TypeError, ValueError): + cached_validation = {} + cached_coverage = cached_validation.get("coverage") + coverage_columns = [ + "expected_rows", + "observed_rows", + "missing_rows", + "extra_rows", + "duplicate_rows", + ] + if ( + cached_validation.get("status") == "complete" + and cached_validation.get("inputs") == pair_validation_inputs + and isinstance(cached_coverage, dict) + and set(coverage_columns).issubset(cached_coverage) + ): + coverage = pd.Series( + {column: int(cached_coverage[column]) for column in coverage_columns} + ) + LOG.info( + "score finalization: reusing signature-matched canonical-pair " + f"validation counts={coverage.to_dict()}" + ) + else: + LOG.info(f"score finalization: validating {len(pair_paths)} pair-score schemas") + phase_started = perf_counter() + for index, path in enumerate(pair_paths, start=1): + schema = pq.read_schema(path) + missing = sorted( + set(schemas.LIGAND_3D_SCORE_SCHEMA.names).difference(schema.names) + ) + if missing: + raise ValueError(f"ligand 3D score batch {path} is missing {missing}") + if index % 1_000 == 0 or index == len(pair_paths): + elapsed = perf_counter() - phase_started + rate = index / elapsed + LOG.info( + "score finalization pair schemas: " + f"validated={index}/{len(pair_paths)} rate={rate:.1f}/s " + f"eta_seconds={(len(pair_paths) - index) / rate:.1f}" + ) + + import duckdb + + connection = duckdb.connect() + pair_keys = ", ".join( + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ) + pair_paths_sql = ", ".join(f"'{path.as_posix()}'" for path in pair_paths) + observed_sql = ( + f"SELECT {pair_keys} FROM read_parquet([{pair_paths_sql}])" + if pair_paths + else f"SELECT {pair_keys} FROM read_parquet('{work_path.as_posix()}') " + "WHERE FALSE" + ) + LOG.info("score finalization: starting canonical-pair coverage query") + phase_started = perf_counter() + coverage = ( + connection.sql( + dedent( + f""" + WITH expected AS ( + SELECT {pair_keys} + FROM read_parquet('{work_path.as_posix()}') + ), observed AS ( + {observed_sql} + ) + SELECT + (SELECT count(*) FROM expected) AS expected_rows, + (SELECT count(*) FROM observed) AS observed_rows, + (SELECT count(*) FROM ( + SELECT * FROM expected EXCEPT SELECT * FROM observed + )) AS missing_rows, + (SELECT count(*) FROM ( + SELECT * FROM observed EXCEPT SELECT * FROM expected + )) AS extra_rows, + (SELECT count(*) - count(DISTINCT ({pair_keys})) FROM observed) + AS duplicate_rows + """ + ) + ) + .df() + .iloc[0] + ) + connection.close() + LOG.info( + "score finalization: canonical-pair coverage query complete " + f"elapsed_seconds={perf_counter() - phase_started:.1f} " + f"counts={coverage.to_dict()}" + ) + if any( + int(coverage[column]) + for column in ["missing_rows", "extra_rows", "duplicate_rows"] + ): + raise ValueError(f"ligand 3D pair coverage mismatch: {coverage.to_dict()}") + write_json_atomic( + validation_path, + { + "status": "complete", + "inputs": pair_validation_inputs, + "coverage": { + column: int(coverage[column]) for column in coverage.index + }, + }, + ) + report = { + "status": "complete", + "canonical_pair_count": int(coverage["expected_rows"]), + "pair_batch_count": len(pair_paths), + "query_shard_count": len(final_score_paths), + "query_count": len(expected_pdb_ids), + "ligand_pair_score_shard_count": candidate_count, + "ligand_pair_score_rows": ligand_pair_score_rows, + } + write_json_atomic(data_dir / "scores" / "ligand_3d_manifest.json", report) + LOG.info( + "score finalization complete: " + f"elapsed_seconds={perf_counter() - started:.1f} report={report}" + ) + return report + + +def finalize_score_repair_artifacts( + data_dir: Path, + *, + repair_manifest: Path, + require_packed_scores: bool = True, +) -> dict[str, Any]: + """Validate ligand-pair caches and score shards rebuilt by a repair run. + + A repair may intentionally refresh candidate shards after the original + all-vs-all ligand plan was finalized. The original finalizer must keep + rejecting that mutation; this repair-specific finalizer instead verifies + that every repaired shard was rebuilt from the current candidate and pair + inputs. + """ + repairs = pd.read_parquet(repair_manifest) + if "shard" not in repairs.columns: + raise ValueError(f"repair manifest is missing shard: {repair_manifest}") + shards = sorted(set(repairs["shard"].dropna().astype(str))) + if not shards: + raise ValueError(f"repair manifest contains no shards: {repair_manifest}") + + repair_started_ns = repair_manifest.stat().st_mtime_ns + candidate_dir = data_dir / "scores" / "ligand_3d_candidate_shards" + ligand_pair_score_dir = data_dir / "scores" / "ligand_pair_score_shards" + pair_candidate_dir = data_dir / "scores" / "ligand_3d_pair_candidate_shards" + pair_dir = data_dir / "scores" / "ligand_3d_by_query" + score_dir = data_dir / "scores" / "search_db=holo" + candidate_rows = 0 + ligand_pair_score_rows = 0 + pair_rows = 0 + score_rows = 0 + started = perf_counter() + for index, shard in enumerate(shards, start=1): + candidate = candidate_dir / f"shard={shard}.parquet" + ligand_pair_score = ligand_pair_score_dir / f"shard={shard}.parquet" + pair_candidate = pair_candidate_dir / f"shard={shard}.parquet" + pair = pair_dir / f"{shard}.parquet" + score = score_dir / f"{shard}.parquet" + manifest_path = candidate.with_suffix(".json") + required_paths = [ + candidate, + ligand_pair_score, + pair_candidate, + pair, + manifest_path, + ] + if require_packed_scores: + required_paths.append(score) + missing_paths = [path for path in required_paths if not path.is_file()] + if missing_paths: + raise FileNotFoundError( + f"missing repaired score artifacts for shard {shard}: {missing_paths}" + ) + + try: + candidate_manifest = json.loads(manifest_path.read_text()) + except (OSError, TypeError, ValueError) as exc: + raise ValueError( + f"invalid ligand 3D candidate manifest: {manifest_path}" + ) from exc + candidate_stat = candidate.stat() + ligand_pair_score_stat = ligand_pair_score.stat() + pair_candidate_stat = pair_candidate.stat() + candidate_row_count = pq.ParquetFile(candidate).metadata.num_rows + ligand_pair_score_row_count = pq.ParquetFile( + ligand_pair_score + ).metadata.num_rows + pair_candidate_row_count = pq.ParquetFile(pair_candidate).metadata.num_rows + expected_candidate = { + "path": str(candidate.resolve()), + "size": candidate_stat.st_size, + "mtime_ns": candidate_stat.st_mtime_ns, + "rows": candidate_row_count, + } + expected_pair_candidate = { + "path": str(pair_candidate.resolve()), + "size": pair_candidate_stat.st_size, + "mtime_ns": pair_candidate_stat.st_mtime_ns, + "rows": pair_candidate_row_count, + } + expected_ligand_pair_score = { + "path": str(ligand_pair_score.resolve()), + "size": ligand_pair_score_stat.st_size, + "mtime_ns": ligand_pair_score_stat.st_mtime_ns, + "rows": ligand_pair_score_row_count, + } + if ( + candidate_manifest.get("shard") != shard + or candidate_manifest.get("output") != expected_candidate + or candidate_manifest.get("ligand_pair_output") + != expected_ligand_pair_score + or candidate_manifest.get("pair_output") != expected_pair_candidate + ): + raise ValueError( + f"stale ligand 3D candidate manifest for repaired shard {shard}" + ) + + candidate_missing = sorted( + set(schemas.LIGAND_3D_CANDIDATE_SCHEMA.names).difference( + pq.read_schema(candidate).names + ) + ) + pair_candidate_missing = sorted( + set(schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA.names).difference( + pq.read_schema(pair_candidate).names + ) + ) + ligand_pair_score_schema_matches = pq.read_schema(ligand_pair_score).equals( + schemas.LIGAND_PAIR_SCORE_SCHEMA + ) + pair_missing = sorted( + set(schemas.LIGAND_3D_SCORE_SCHEMA.names).difference( + pq.read_schema(pair).names + ) + ) + score_missing = ( + sorted( + set(schemas.PROTEIN_SIMILARITY_SCHEMA.names).difference( + pq.read_schema(score).names + ) + ) + if require_packed_scores + else [] + ) + missing_columns = { + name: columns + for name, columns in [ + ("candidate", candidate_missing), + ( + "ligand_pair_score", + [] if ligand_pair_score_schema_matches else ["unexpected schema"], + ), + ("pair_candidate", pair_candidate_missing), + ("pair", pair_missing), + ("score", score_missing), + ] + if columns + } + if missing_columns: + raise ValueError( + f"repaired shard {shard} has incomplete schemas: {missing_columns}" + ) + + if require_packed_scores: + score_stat = score.stat() + newest_input_ns = max( + repair_started_ns, + candidate_stat.st_mtime_ns, + ligand_pair_score_stat.st_mtime_ns, + pair_candidate_stat.st_mtime_ns, + pair.stat().st_mtime_ns, + ) + if score_stat.st_mtime_ns < newest_input_ns: + raise ValueError( + f"repaired score shard {score} predates its current inputs" + ) + candidate_rows += candidate_row_count + ligand_pair_score_rows += ligand_pair_score_row_count + pair_rows += pq.ParquetFile(pair).metadata.num_rows + if require_packed_scores: + score_rows += pq.ParquetFile(score).metadata.num_rows + if index % 100 == 0 or index == len(shards): + elapsed = perf_counter() - started + rate = index / elapsed + LOG.info( + "score repair finalization: " + f"validated={index}/{len(shards)} rate={rate:.1f}/s " + f"eta_seconds={(len(shards) - index) / rate:.1f}" + ) + + report = { + "status": "complete", + "repair_manifest": _source_signature(repair_manifest), + "shard_count": len(shards), + "candidate_rows": candidate_rows, + "ligand_pair_score_rows": ligand_pair_score_rows, + "pair_rows": pair_rows, + "score_rows": score_rows, + } + write_json_atomic(data_dir / "scores" / "score_repair_manifest.json", report) + return report + + +def _interface_score_alignment_manifest(data_dir: Path) -> tuple[Path, dict[str, Any]]: + path = data_dir / "alignments" / "manifest.json" + try: + payload = cast(dict[str, Any], json.loads(path.read_text())) + except (OSError, TypeError, ValueError) as exc: + raise FileNotFoundError( + f"missing or invalid finalized alignment manifest: {path}" + ) from exc + if payload.get("status") != "complete": + raise ValueError(f"protein alignments are not finalized: {path}") + if not isinstance(payload.get("skipped_queries"), dict): + raise ValueError(f"alignment manifest has no skipped-query map: {path}") + return path, payload + + +def score_ligand_pocket_qcov_representatives( + data_dir: Path, + *, + shard: str, + output: Path, + scratch_dir: Path, + query_representative_ligand_ids: set[str], + threads: int = 4, + memory_limit: str = "32GB", +) -> dict[str, int | str | float]: + """Score pockets using an exact ligand-pair-specific chain assignment.""" + if threads < 1: + raise ValueError("ligand pocket scoring threads must be positive") + chain_lookup = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + alignment_selects: list[str] = [] + for backend in ["foldseek", "mmseqs"]: + path = tasks._alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=backend, + shard=shard, + ) + if not path.is_file(): + continue + identity = "lddt" if backend == "foldseek" else "fident" + alignment_selects.append( + dedent( + f""" + SELECT + '{backend}'::VARCHAR AS backend, + query_entry, + target_entry, + query_chain_mapped, + target_chain_mapped, + (qcov * {identity})::DOUBLE AS mapper_score, + list_transform( + query_selected_residue_positions, + position -> list_extract( + query_chain.selected_residue_numbers, position + ) + ) AS query_selected_residue_numbers, + list_transform( + target_selected_residue_positions, + position -> CASE + WHEN position = 0 THEN -1 + ELSE list_extract( + target_chain.selected_residue_numbers, position + ) + END + ) AS target_selected_residue_numbers + FROM ({cigar_alignment_sql(path, chain_lookup)}) AS alignment + INNER JOIN read_parquet('{chain_lookup.as_posix()}') AS query_chain + ON alignment.query_entry = query_chain.entry_pdb_id + AND alignment.query_chain_mapped = query_chain.chain_asym_id + INNER JOIN read_parquet('{chain_lookup.as_posix()}') AS target_chain + ON alignment.target_entry = target_chain.entry_pdb_id + AND alignment.target_chain_mapped = target_chain.chain_asym_id + """ + ).strip() + ) + if not alignment_selects: + raise FileNotFoundError(f"no mapped alignments for ligand shard {shard}") + + import duckdb + + representatives = data_dir / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + scratch_dir.mkdir(parents=True, exist_ok=True) + local_output = scratch_dir / output.name + local_output.unlink(missing_ok=True) + writer = pq.ParquetWriter( + local_output, + schemas.LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA, + compression="zstd", + ) + records: list[dict[str, str | float]] = [] + output_rows = 0 + contribution_rows = 0 + started = perf_counter() + + def flush_records() -> None: + nonlocal output_rows + if not records: + return + writer.write_table( + pa.Table.from_pylist( + records, + schema=schemas.LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA, + ), + row_group_size=100_000, + ) + output_rows += len(records) + records.clear() + + connection = duckdb.connect() + try: + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql("SET preserve_insertion_order=false") + connection.register( + "query_representative_ids", + pa.table( + {"representative_ligand_id": sorted(query_representative_ligand_ids)} + ), + ) + mapped_sql = "\nUNION ALL\n".join(alignment_selects) + query = dedent( + f""" + WITH representatives AS ( + SELECT + representative_ligand_id, + representative_system_id, + entry_pdb_id, + len(pocket_residues)::DOUBLE AS pocket_residue_count, + pocket_residues + FROM read_parquet('{representatives.as_posix()}') + ), pocket_residues AS ( + SELECT + representative_ligand_id, + split_part(residue, '_', 1) AS chain_asym_id, + CAST(split_part(residue, '_', 2) AS INTEGER) + AS residue_number + FROM representatives, + unnest(pocket_residues) AS residues(residue) + ), pockets AS ( + SELECT + representative_ligand_id, + chain_asym_id, + list(residue_number ORDER BY residue_number) + AS residue_numbers + FROM pocket_residues + GROUP BY representative_ligand_id, chain_asym_id + ), mapped AS ( + {mapped_sql} + ), query_pocket_alignments AS ( + SELECT + query.representative_system_id AS query_system, + query.representative_ligand_id AS query_ligand_id, + query.pocket_residue_count, + mapped.target_entry, + mapped.backend, + mapped.query_chain_mapped AS query_chain, + mapped.target_chain_mapped AS target_chain, + mapped.mapper_score, + list_transform( + list_filter( + range( + 1, + len(mapped.query_selected_residue_numbers) + 1 + ), + position -> list_contains( + query_pocket.residue_numbers, + list_extract( + mapped.query_selected_residue_numbers, + position + ) + ) + ), + position -> list_extract( + mapped.target_selected_residue_numbers, + position + ) + ) AS aligned_target_residues + FROM mapped + INNER JOIN representatives AS query + ON mapped.query_entry = query.entry_pdb_id + INNER JOIN query_representative_ids AS query_ids + ON query.representative_ligand_id + = query_ids.representative_ligand_id + INNER JOIN pockets AS query_pocket + ON query.representative_ligand_id + = query_pocket.representative_ligand_id + AND mapped.query_chain_mapped = query_pocket.chain_asym_id + WHERE query.pocket_residue_count > 0 + ), coverage_candidates AS ( + SELECT + query.query_system, + query.query_ligand_id, + target.representative_system_id AS target_system, + target.representative_ligand_id AS target_ligand_id, + query.backend, + query.query_chain, + query.target_chain, + query.pocket_residue_count, + len(list_intersect( + query.aligned_target_residues, + target_pocket.residue_numbers + ))::DOUBLE AS covered_residue_count, + query.mapper_score + FROM query_pocket_alignments AS query + INNER JOIN representatives AS target + ON query.target_entry = target.entry_pdb_id + INNER JOIN pockets AS target_pocket + ON target.representative_ligand_id + = target_pocket.representative_ligand_id + AND query.target_chain = target_pocket.chain_asym_id + WHERE query.query_system != target.representative_system_id + ) + SELECT + query_system, + query_ligand_id, + target_system, + target_ligand_id, + backend, + query_chain, + target_chain, + pocket_residue_count, + max(covered_residue_count)::DOUBLE AS covered_residue_count, + coalesce(max(mapper_score), 0)::DOUBLE AS mapper_score + FROM coverage_candidates + GROUP BY + query_system, + query_ligand_id, + target_system, + target_ligand_id, + backend, + query_chain, + target_chain, + pocket_residue_count + ORDER BY + query_system, + query_ligand_id, + target_system, + target_ligand_id, + backend, + query_chain, + target_chain + """ + ) + LOG.info( + "pocket-aware ligand scoring: shard=%s query_ligands=%d starting", + shard, + len(query_representative_ligand_ids), + ) + reader = connection.execute(query).to_arrow_reader(250_000) + current_pair: tuple[str, str, str, str] | None = None + current_backend: str | None = None + primary_weights: dict[tuple[str, str], float] = {} + secondary_weights: dict[tuple[str, str], float] = {} + query_nodes: set[str] = set() + target_nodes: set[str] = set() + pocket_residue_count = 0.0 + backend_results: dict[str, tuple[float, str]] = {} + + def finish_backend() -> None: + nonlocal primary_weights, secondary_weights + nonlocal query_nodes, target_nodes, pocket_residue_count + if current_backend is None or current_pair is None: + return + assignment = maximum_weight_bipartite_assignment( + query_nodes, + target_nodes, + primary_weights, + secondary_weights=secondary_weights, + ) + covered = sum(primary_weights.get(pair, 0.0) for pair in assignment) + if covered > 0 and pocket_residue_count > 0: + backend_results[current_backend] = ( + covered / pocket_residue_count, + ";".join(f"{query}:{target}" for query, target in assignment), + ) + primary_weights = {} + secondary_weights = {} + query_nodes = set() + target_nodes = set() + pocket_residue_count = 0.0 + + def finish_pair() -> None: + if current_pair is None or not backend_results: + return + best_qcov = max(value[0] for value in backend_results.values()) + winners = [ + backend + for backend, value in backend_results.items() + if abs(value[0] - best_qcov) < 1e-12 + ] + mapper = "foldseek" if "foldseek" in winners else winners[0] + records.append( + { + "query_system": current_pair[0], + "query_ligand_id": current_pair[1], + "target_system": current_pair[2], + "target_ligand_id": current_pair[3], + "protein_mapping": backend_results[mapper][1], + "protein_mapper": mapper, + "source": "both" if len(winners) == 2 else mapper, + "pocket_qcov": best_qcov, + } + ) + if len(records) >= 100_000: + flush_records() + + for batch_index, batch in enumerate(reader, start=1): + columns = batch.to_pydict() + for values in zip( + columns["query_system"], + columns["query_ligand_id"], + columns["target_system"], + columns["target_ligand_id"], + columns["backend"], + columns["query_chain"], + columns["target_chain"], + columns["pocket_residue_count"], + columns["covered_residue_count"], + columns["mapper_score"], + strict=True, + ): + pair = tuple(map(str, values[:4])) + backend = str(values[4]) + if current_pair is not None and pair != current_pair: + finish_backend() + finish_pair() + backend_results = {} + current_backend = None + if current_backend is not None and backend != current_backend: + finish_backend() + current_pair = cast(tuple[str, str, str, str], pair) + current_backend = backend + query_chain = str(values[5]) + target_chain = str(values[6]) + chain_pair = (query_chain, target_chain) + query_nodes.add(query_chain) + target_nodes.add(target_chain) + pocket_residue_count = float(values[7]) + primary_weights[chain_pair] = float(values[8]) + secondary_weights[chain_pair] = float(values[9]) + contribution_rows += batch.num_rows + if batch_index % 20 == 0: + elapsed = perf_counter() - started + LOG.info( + "pocket-aware ligand scoring progress: shard=%s " + "contributions=%d rate=%.0f/s output_rows=%d", + shard, + contribution_rows, + contribution_rows / elapsed, + output_rows + len(records), + ) + finish_backend() + finish_pair() + flush_records() + writer.close() + except Exception: + writer.close() + local_output.unlink(missing_ok=True) + raise + finally: + connection.close() + + observed = pq.read_schema(local_output) + if not observed.equals(schemas.LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA): + local_output.unlink(missing_ok=True) + raise ValueError(f"ligand pocket scores have unexpected schema: {observed}") + output.parent.mkdir(parents=True, exist_ok=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + report: dict[str, int | str | float] = { + "shard": shard, + "row_count": output_rows, + "contribution_row_count": contribution_rows, + "elapsed_seconds": perf_counter() - started, + "output": str(output), + } + LOG.info( + "pocket-aware ligand scoring: shard=%s contributions=%d rows=%d " + "elapsed_seconds=%.1f", + shard, + contribution_rows, + output_rows, + report["elapsed_seconds"], + ) + return report + + +def plan_ligand_pocket_scoring( + data_dir: Path, + *, + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "32GB", + max_query_protein_chains: int = 30, + max_query_proper_ligand_chains: int = 30, +) -> dict[str, Any]: + """Freeze system-level query eligibility for normalized ligand scoring.""" + if ( + min( + threads, + max_query_protein_chains, + max_query_proper_ligand_chains, + ) + < 1 + ): + raise ValueError("threads and query chain limits must be positive") + tasks.make_ligand_pocket_representatives( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=threads, + ) + annotation = data_dir / "index" / "annotation_table.parquet" + entry_chains = data_dir / "index" / "entry_chains.parquet" + membership = data_dir / tasks.LIGAND_POCKET_MEMBERSHIP_RELATIVE + representatives = data_dir / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + active_work = data_dir / SCORE_WORK_RELATIVE + inputs = { + "annotation": _source_signature(annotation), + "entry_chains": _source_signature(entry_chains), + "membership": _source_signature(membership), + "representatives": _source_signature(representatives), + "active_work": _source_signature(active_work), + } + dropped_path = data_dir / DROPPED_QUERY_RELATIVE + if dropped_path.is_file(): + inputs["dropped_queries"] = _source_signature(dropped_path) + output = data_dir / LIGAND_POCKET_SCORE_WORK_RELATIVE + plan_path = data_dir / LIGAND_POCKET_SCORE_PLAN_RELATIVE + try: + current = cast(dict[str, Any], json.loads(plan_path.read_text())) + if ( + current.get("status") == "complete" + and current.get("inputs") == inputs + and current.get("max_query_protein_chains") == max_query_protein_chains + and current.get("max_query_proper_ligand_chains") + == max_query_proper_ligand_chains + and current.get("work") == _source_signature(output) + and pq.read_schema(output).equals(schemas.LIGAND_POCKET_SCORE_QUERY_SCHEMA) + ): + return {**current, "cached": True} + except (FileNotFoundError, OSError, TypeError, ValueError): + pass + + import duckdb + + scratch_dir.mkdir(parents=True, exist_ok=True) + local_output = scratch_dir / output.name + local_output.unlink(missing_ok=True) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql("SET preserve_insertion_order=false") + connection.register( + "active_query_entries", + pa.table({"pdb_id": sorted(active_scoring_query_ids(data_dir))}), + ) + started = perf_counter() + connection.sql( + dedent( + f""" + COPY ( + WITH holo AS ( + SELECT + entry_pdb_id, + system_id, + ligand_id, + ligand_is_proper, + system_protein_chains_asym_id + FROM read_parquet('{annotation.as_posix()}') + WHERE system_type = 'holo' + ), system_ligands AS ( + SELECT + entry_pdb_id, + system_id, + count(DISTINCT ligand_id) FILTER ( + WHERE coalesce(ligand_is_proper, false) + )::BIGINT AS proper_ligand_chains + FROM holo + GROUP BY entry_pdb_id, system_id + ), receptor_instances AS ( + SELECT DISTINCT + entry_pdb_id, + system_id, + unnest(system_protein_chains_asym_id)::VARCHAR + AS instance_chain + FROM holo + ), system_proteins AS ( + SELECT + receptors.entry_pdb_id, + receptors.system_id, + count(*) FILTER ( + WHERE chains.chain_receptor_type = 'protein' + )::BIGINT AS protein_chains + FROM receptor_instances AS receptors + LEFT JOIN read_parquet('{entry_chains.as_posix()}') AS chains + ON receptors.entry_pdb_id = chains.entry_pdb_id + AND split_part(receptors.instance_chain, '.', 2) + = chains.chain_asym_id + GROUP BY receptors.entry_pdb_id, receptors.system_id + ), eligible_systems AS ( + SELECT ligands.entry_pdb_id, ligands.system_id + FROM system_ligands AS ligands + INNER JOIN system_proteins AS proteins + USING (entry_pdb_id, system_id) + INNER JOIN active_query_entries AS active + ON ligands.entry_pdb_id = active.pdb_id + WHERE proteins.protein_chains BETWEEN 1 + AND {max_query_protein_chains} + AND ligands.proper_ligand_chains BETWEEN 1 + AND {max_query_proper_ligand_chains} + ) + SELECT DISTINCT + eligible.entry_pdb_id::VARCHAR AS entry_pdb_id, + members.system_id::VARCHAR AS system_id, + members.ligand_id::VARCHAR AS ligand_id, + members.representative_system_id::VARCHAR + AS representative_system_id, + members.representative_ligand_id::VARCHAR + AS representative_ligand_id, + substr(eligible.entry_pdb_id, 2, 2)::VARCHAR AS shard + FROM eligible_systems AS eligible + INNER JOIN read_parquet('{membership.as_posix()}') AS members + ON eligible.system_id = members.system_id + ORDER BY entry_pdb_id, system_id, ligand_id + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ) + """ + ) + ) + connection.close() + observed = pq.read_schema(local_output) + if not observed.equals(schemas.LIGAND_POCKET_SCORE_QUERY_SCHEMA): + local_output.unlink(missing_ok=True) + raise ValueError(f"ligand pocket query plan has unexpected schema: {observed}") + output.parent.mkdir(parents=True, exist_ok=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + work = pd.read_parquet(output, columns=["representative_ligand_id", "shard"]) + payload = { + "status": "complete", + "inputs": inputs, + "max_query_protein_chains": max_query_protein_chains, + "max_query_proper_ligand_chains": max_query_proper_ligand_chains, + "query_ligand_count": len(work), + "query_representative_ligand_count": int( + work["representative_ligand_id"].nunique() + ), + "shard_count": int(work["shard"].nunique()), + "elapsed_seconds": perf_counter() - started, + "work": _source_signature(output), + } + write_json_atomic(plan_path, payload) + return payload + + +def _ligand_pocket_score_shard_batch( + data_dir: Path, batch_index: int, batch_size: int +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + work = pd.read_parquet(data_dir / LIGAND_POCKET_SCORE_WORK_RELATIVE) + shards = sorted(work["shard"].dropna().astype(str).unique()) + start = batch_index * batch_size + return list(shards[start : start + batch_size]) + + +def _ligand_pocket_query_representatives(data_dir: Path, shard: str) -> set[str]: + work = pd.read_parquet( + data_dir / LIGAND_POCKET_SCORE_WORK_RELATIVE, + columns=["representative_ligand_id", "shard"], + ) + return set( + work.loc[ + work["shard"].astype(str).eq(shard), "representative_ligand_id" + ].astype(str) + ) + + +def _ligand_pocket_score_inputs(data_dir: Path, shard: str) -> dict[str, Any]: + """Return signatures for every input that determines one ligand shard.""" + paths = { + "representatives": data_dir / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE, + "representative_manifest": ( + data_dir / tasks.LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE + ), + "score_plan": data_dir / LIGAND_POCKET_SCORE_PLAN_RELATIVE, + "score_work": data_dir / LIGAND_POCKET_SCORE_WORK_RELATIVE, + } + if (data_dir / DROPPED_QUERY_RELATIVE).is_file(): + paths["dropped_queries"] = data_dir / DROPPED_QUERY_RELATIVE + for backend in ["foldseek", "mmseqs"]: + path = tasks._alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=backend, + shard=shard, + ) + if path.is_file(): + paths[backend] = path + if "foldseek" not in paths and "mmseqs" not in paths: + raise FileNotFoundError(f"no mapped alignments for ligand shard {shard}") + missing = [str(path) for path in paths.values() if not path.is_file()] + if missing: + raise FileNotFoundError(f"missing ligand pocket scoring inputs: {missing}") + return { + "mapping_algorithm": "maximum_pocket_coverage_per_backend", + **{name: _source_signature(path) for name, path in paths.items()}, + } + + +def _ligand_pocket_shard_is_current( + *, + manifest_path: Path, + score_path: Path, + shard: str, + inputs: dict[str, Any], +) -> bool: + try: + manifest = cast(dict[str, Any], json.loads(manifest_path.read_text())) + return ( + manifest.get("status") == "complete" + and manifest.get("shard") == shard + and manifest.get("inputs") == inputs + and manifest.get("scores") == _source_signature(score_path) + and pq.read_schema(score_path).equals( + schemas.LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA + ) + ) + except (FileNotFoundError, OSError, TypeError, ValueError): + return False + + +def score_ligand_pocket_qcov_shards( + data_dir: Path, + *, + shards: Iterable[str], + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "32GB", + force_update: bool = False, +) -> dict[str, Any]: + """Build ligand-pair-specific pocket scores for query shards.""" + selected = list(shards) + score_root = data_dir / LIGAND_POCKET_QCOV_REPRESENTATIVE_ROOT_RELATIVE + score_root.mkdir(parents=True, exist_ok=True) + reports: list[dict[str, Any]] = [] + started = perf_counter() + for index, shard in enumerate(selected, start=1): + inputs = _ligand_pocket_score_inputs(data_dir, shard) + query_representatives = _ligand_pocket_query_representatives(data_dir, shard) + score_path = score_root / f"shard={shard}.parquet" + manifest_path = score_root / f"shard={shard}.json" + if not force_update and _ligand_pocket_shard_is_current( + manifest_path=manifest_path, + score_path=score_path, + shard=shard, + inputs=inputs, + ): + reports.append( + { + "shard": shard, + "status": "cached", + "row_count": pq.ParquetFile(score_path).metadata.num_rows, + } + ) + continue + shard_scratch = scratch_dir / f"shard={shard}" + score_report = score_ligand_pocket_qcov_representatives( + data_dir, + shard=shard, + output=score_path, + scratch_dir=shard_scratch, + query_representative_ligand_ids=query_representatives, + threads=threads, + memory_limit=memory_limit, + ) + manifest = { + "status": "complete", + "shard": shard, + "inputs": inputs, + "scores": _source_signature(score_path), + "score_report": score_report, + } + write_json_atomic(manifest_path, manifest) + reports.append({"shard": shard, "status": "complete", **score_report}) + elapsed = perf_counter() - started + LOG.info( + "normalized ligand score progress: shards=%d/%d shard=%s " + "elapsed_seconds=%.1f eta_seconds=%.1f", + index, + len(selected), + shard, + elapsed, + elapsed / index * (len(selected) - index), + ) + return { + "status": "complete", + "shard_count": len(selected), + "elapsed_seconds": perf_counter() - started, + "shards": reports, + } + + +def materialize_ligand_3d_pair_candidates( + data_dir: Path, + *, + shards: Iterable[str], + scratch_dir: Path, + threads: int = 1, + memory_limit: str = "8GB", + force_update: bool = False, +) -> dict[str, Any]: + """Convert positive representative pocket scores into canonical SDF pairs.""" + if threads < 1: + raise ValueError("threads must be positive") + representatives = data_dir / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + output_root = data_dir / "scores" / "ligand_3d_pair_candidate_shards" + output_root.mkdir(parents=True, exist_ok=True) + scratch_dir.mkdir(parents=True, exist_ok=True) + selected = list(shards) + reports: list[dict[str, Any]] = [] + started = perf_counter() + for shard in selected: + scores = ( + data_dir + / LIGAND_POCKET_QCOV_REPRESENTATIVE_ROOT_RELATIVE + / f"shard={shard}.parquet" + ) + if not scores.is_file(): + raise FileNotFoundError(scores) + output = output_root / f"shard={shard}.parquet" + if not force_update and output.is_file(): + try: + current = output.stat().st_mtime_ns >= max( + scores.stat().st_mtime_ns, + representatives.stat().st_mtime_ns, + ) and pq.read_schema(output).equals( + schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA + ) + except (OSError, ValueError): + current = False + if current: + _refresh_ligand_3d_pair_candidate_manifest( + data_dir=data_dir, + shard=shard, + pair_output=output, + ) + reports.append( + { + "shard": shard, + "status": "cached", + "row_count": pq.ParquetFile(output).metadata.num_rows, + } + ) + continue + + import duckdb + + shard_scratch = scratch_dir / f"shard={shard}" + shard_scratch.mkdir(parents=True, exist_ok=True) + temporary = shard_scratch / output.name + temporary.unlink(missing_ok=True) + connection = duckdb.connect() + try: + connection.sql(f"SET threads={threads}") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql(f"SET temp_directory='{shard_scratch.as_posix()}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + WITH scoreable_representatives AS ( + SELECT + representative_ligand_id, + entry_pdb_id, + ligand_asym_id + FROM read_parquet('{representatives.as_posix()}') + WHERE coalesce(ligand_is_shape_comparable, false) + ) + SELECT + query.entry_pdb_id::VARCHAR AS query_entry, + query.ligand_asym_id::VARCHAR + AS query_ligand_asym_id, + target.entry_pdb_id::VARCHAR AS target_entry, + target.ligand_asym_id::VARCHAR + AS target_ligand_asym_id, + max(scores.pocket_qcov)::DOUBLE AS pocket_qcov + FROM read_parquet('{scores.as_posix()}') AS scores + INNER JOIN scoreable_representatives AS query + ON scores.query_ligand_id + = query.representative_ligand_id + INNER JOIN scoreable_representatives AS target + ON scores.target_ligand_id + = target.representative_ligand_id + WHERE scores.pocket_qcov > 0 + GROUP BY + query.entry_pdb_id, + query.ligand_asym_id, + target.entry_pdb_id, + target.ligand_asym_id + ORDER BY + query.entry_pdb_id, + query.ligand_asym_id, + target.entry_pdb_id, + target.ligand_asym_id + ) TO '{temporary.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 100000 + ) + """ + ) + ) + finally: + connection.close() + observed = pq.read_schema(temporary) + if not observed.equals(schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA): + temporary.unlink(missing_ok=True) + raise ValueError(f"ligand 3D candidates have unexpected schema: {observed}") + install = output.with_suffix(output.suffix + ".tmp") + copyfile(temporary, install) + install.replace(output) + temporary.unlink(missing_ok=True) + _refresh_ligand_3d_pair_candidate_manifest( + data_dir=data_dir, + shard=shard, + pair_output=output, + ) + row_count = pq.ParquetFile(output).metadata.num_rows + reports.append({"shard": shard, "status": "complete", "row_count": row_count}) + LOG.info( + "ligand 3D candidate progress: shard=%s rows=%d shards=%d/%d", + shard, + row_count, + len(reports), + len(selected), + ) + return { + "status": "complete", + "shard_count": len(reports), + "row_count": sum(int(report["row_count"]) for report in reports), + "elapsed_seconds": perf_counter() - started, + "shards": reports, + } + + +def _refresh_ligand_3d_pair_candidate_manifest( + *, data_dir: Path, shard: str, pair_output: Path +) -> None: + """Bind a normalized compact candidate shard to its owning manifest.""" + candidate = ( + data_dir / "scores" / "ligand_3d_candidate_shards" / f"shard={shard}.parquet" + ) + manifest_path = candidate.with_suffix(".json") + try: + payload = json.loads(manifest_path.read_text()) + except (OSError, TypeError, ValueError) as exc: + raise ValueError( + f"invalid ligand 3D candidate shard manifest: {manifest_path}" + ) from exc + if not candidate.is_file(): + raise FileNotFoundError(candidate) + candidate_stat = candidate.stat() + candidate_signature = { + "path": str(candidate.resolve()), + "size": candidate_stat.st_size, + "mtime_ns": candidate_stat.st_mtime_ns, + "rows": pq.ParquetFile(candidate).metadata.num_rows, + } + if ( + payload.get("shard") != shard + or payload.get("output") != candidate_signature + or not isinstance(payload.get("inputs"), list) + ): + raise ValueError(f"stale ligand 3D candidate shard: {candidate}") + pair_stat = pair_output.stat() + pair_signature = { + "path": str(pair_output.resolve()), + "size": pair_stat.st_size, + "mtime_ns": pair_stat.st_mtime_ns, + "rows": pq.ParquetFile(pair_output).metadata.num_rows, + } + if payload.get("pair_output") == pair_signature: + return + payload["pair_output"] = pair_signature + write_json_atomic(manifest_path, payload) + + +def plan_interface_scoring( + data_dir: Path, + *, + batch_size: int = 1, +) -> dict[str, Any]: + """Freeze query-sharded all-vs-all interface scoring work. + + Every interface whose entry has a completed mapped protein query is kept + as a query. Mapping-budget drops remain valid targets but are omitted as + queries, matching the mapped-alignment release contract. + """ + if batch_size < 1: + raise ValueError("interface score batch size must be positive") + protein_plan = _load_plan( + data_dir, + recheck_source=True, + recheck_score_inputs=False, + ) + tasks.make_interface_representatives( + data_dir=data_dir, + scratch_dir=Path(os.environ.get("TMPDIR", data_dir / "scratch")), + threads=1, + ) + alignment_manifest_path, alignment_manifest = _interface_score_alignment_manifest( + data_dir + ) + interface_path = data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE + membership_path = data_dir / tasks.INTERFACE_MEMBERSHIP_RELATIVE + annotation_path = data_dir / "index" / "interface_annotation_table.parquet" + + planned_queries = set( + pd.read_parquet(data_dir / MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + skipped_queries = {str(value) for value in alignment_manifest["skipped_queries"]} + query_entries = planned_queries.difference(skipped_queries) + representatives = pd.read_parquet( + interface_path, + columns=["entry_pdb_id", "representative_system_id"], + ) + representatives["entry_pdb_id"] = representatives["entry_pdb_id"].astype(str) + representatives = representatives[ + representatives["entry_pdb_id"].isin(planned_queries) + ].copy() + if representatives["representative_system_id"].duplicated().any(): + duplicate = str( + representatives.loc[ + representatives["representative_system_id"].duplicated(), + "representative_system_id", + ].iloc[0] + ) + raise ValueError(f"representative interface IDs are not unique: {duplicate}") + query_representatives = representatives[ + representatives["entry_pdb_id"].isin(query_entries) + ].copy() + query_representatives["shard"] = query_representatives["entry_pdb_id"].str[1:3] + annotation_entries = pd.read_parquet( + annotation_path, + columns=["entry_pdb_id"], + )["entry_pdb_id"].astype(str) + target_interface_count = int(annotation_entries.isin(planned_queries).sum()) + query_interface_count = int(annotation_entries.isin(query_entries).sum()) + + records: list[dict[str, Any]] = [] + for shard, shard_interfaces in query_representatives.groupby("shard", sort=True): + alignment_rows = 0 + backend_count = 0 + for alignment_type in ["foldseek", "mmseqs"]: + path = tasks._alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=alignment_type, + shard=str(shard), + ) + if path.is_file(): + backend_count += 1 + alignment_rows += int(pq.ParquetFile(path).metadata.num_rows) + if backend_count == 0: + raise FileNotFoundError( + f"no mapped alignment backend is available for interface shard {shard}" + ) + records.append( + { + "shard": str(shard), + "query_entry_count": int(shard_interfaces["entry_pdb_id"].nunique()), + "query_representative_interface_count": len(shard_interfaces), + "alignment_rows": alignment_rows, + } + ) + work = pd.DataFrame.from_records( + records, + columns=[ + "shard", + "query_entry_count", + "query_representative_interface_count", + "alignment_rows", + ], + ) + work_path = data_dir / INTERFACE_SCORE_WORK_RELATIVE + _atomic_parquet(work, work_path) + payload = { + "status": "planned", + "batch_size": batch_size, + "batch_count": math.ceil(len(work) / batch_size), + "shard_count": len(work), + "query_entry_count": int(query_representatives["entry_pdb_id"].nunique()), + "query_interface_count": query_interface_count, + "query_representative_interface_count": len(query_representatives), + "target_interface_count": target_interface_count, + "target_representative_interface_count": len(representatives), + "skipped_query_count": len(skipped_queries.intersection(planned_queries)), + "protein_manifest": protein_plan["manifest"], + "alignment_manifest": _source_signature(alignment_manifest_path), + "interface_annotation": _source_signature(annotation_path), + "interface_representatives": _source_signature(interface_path), + "interface_membership": _source_signature(membership_path), + "work": _source_signature(work_path), + } + write_json_atomic(data_dir / INTERFACE_SCORE_PLAN_RELATIVE, payload) + + # A new frozen plan replaces the previous query universe. Remove only + # query-sharded interface outputs that the new plan no longer names so a + # resumed finalizer cannot mix generations or fail on obsolete shards. + expected_shards = set(work["shard"].astype(str)) + score_root = data_dir / INTERFACE_SCORE_ROOT_RELATIVE + for stale in score_root.glob("shard=*.parquet"): + if stale.stem.removeprefix("shard=") not in expected_shards: + stale.unlink() + stale.with_suffix(".json").unlink(missing_ok=True) + return payload + + +def _load_interface_score_plan(data_dir: Path) -> dict[str, Any]: + path = data_dir / INTERFACE_SCORE_PLAN_RELATIVE + try: + payload = cast(dict[str, Any], json.loads(path.read_text())) + except (OSError, TypeError, ValueError) as exc: + raise FileNotFoundError( + f"missing or invalid interface score plan: {path}" + ) from exc + checks = { + "protein_manifest": data_dir / MANIFEST_RELATIVE, + "alignment_manifest": data_dir / "alignments" / "manifest.json", + "interface_annotation": ( + data_dir / "index" / "interface_annotation_table.parquet" + ), + "interface_representatives": ( + data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE + ), + "interface_membership": data_dir / tasks.INTERFACE_MEMBERSHIP_RELATIVE, + "work": data_dir / INTERFACE_SCORE_WORK_RELATIVE, + } + for key, source in checks.items(): + if not source.is_file() or payload.get(key) != _source_signature(source): + raise ValueError(f"interface scoring input changed after planning: {key}") + if payload.get("status") != "planned": + raise ValueError( + f"invalid interface score plan status: {payload.get('status')}" + ) + return payload + + +def _interface_score_shard_batch( + data_dir: Path, + *, + batch_index: int, + batch_size: int, +) -> list[str]: + if batch_index < 0 or batch_size < 1: + raise ValueError("batch_index must be non-negative and batch_size positive") + plan = _load_interface_score_plan(data_dir) + if batch_size != int(plan["batch_size"]): + raise ValueError( + f"interface score batch size is {plan['batch_size']}, got {batch_size}" + ) + work = pd.read_parquet(data_dir / INTERFACE_SCORE_WORK_RELATIVE, columns=["shard"]) + start = batch_index * batch_size + return cast( + list[str], + work.iloc[start : start + batch_size]["shard"].astype(str).tolist(), + ) + + +def _interface_score_inputs(data_dir: Path, shard: str) -> dict[str, Any]: + half_interfaces = data_dir / tasks.INTERFACE_HALF_REPRESENTATIVES_RELATIVE + interfaces = data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE + membership = data_dir / tasks.INTERFACE_MEMBERSHIP_RELATIVE + mapping_manifest = tasks._alignment_mapping_manifest_path( + data_dir=data_dir, + shard=shard, + ) + if not mapping_manifest.is_file(): + raise FileNotFoundError(mapping_manifest) + alignments: dict[str, dict[str, int | str]] = {} + for alignment_type in ["foldseek", "mmseqs"]: + path = tasks._alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=alignment_type, + shard=shard, + ) + if path.is_file(): + alignments[alignment_type] = _source_signature(path) + if not alignments: + raise FileNotFoundError( + f"no mapped alignment backend is available for interface shard {shard}" + ) + return { + "half_interface_representatives": _source_signature(half_interfaces), + "interface_representatives": _source_signature(interfaces), + "interface_membership": _source_signature(membership), + "alignment_manifest": _source_signature( + data_dir / "alignments" / "manifest.json" + ), + "mapping_manifest": _source_signature(mapping_manifest), + "alignments": alignments, + "minimum_side_similarity": MINIMUM_STORED_INTERFACE_SIDE_SIMILARITY, + } + + +def _interface_score_output_is_current( + *, + output: Path, + manifest: Path, + inputs: dict[str, Any], +) -> dict[str, Any] | None: + if not output.is_file() or not manifest.is_file(): + return None + try: + payload = cast(dict[str, Any], json.loads(manifest.read_text())) + if ( + payload.get("inputs") == inputs + and payload.get("output") == _source_signature(output) + and pq.read_schema(output).equals(schemas.INTERFACE_SCORE_SHARD_SCHEMA) + and int(payload["rows"]) == pq.ParquetFile(output).metadata.num_rows + ): + return payload + except (OSError, TypeError, ValueError): + pass + return None + + +def score_interface_qcov_shards( + data_dir: Path, + *, + shards: list[str], + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "32GB", + side_coverage_bucket_count: int = 32, + assignment_target_bucket_count: int = 1, + force_update: bool = False, + query_entries_by_shard: Mapping[str, set[str]] | None = None, + output_paths_by_shard: Mapping[str, Path] | None = None, +) -> dict[str, Any]: + """Score all directed interface pairs for complete query shards.""" + if min(threads, side_coverage_bucket_count, assignment_target_bucket_count) < 1: + raise ValueError( + "interface scoring threads and side-coverage buckets must be positive" + ) + _load_interface_score_plan(data_dir) + scratch_dir.mkdir(exist_ok=True, parents=True) + output_root = data_dir / INTERFACE_SCORE_ROOT_RELATIVE + output_root.mkdir(exist_ok=True, parents=True) + half_interface_path = data_dir / tasks.INTERFACE_HALF_REPRESENTATIVES_RELATIVE + interface_path = data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE + chain_lookup = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + reports: list[dict[str, Any]] = [] + started = perf_counter() + for index, shard in enumerate(shards, start=1): + inputs = _interface_score_inputs(data_dir, shard) + query_entries = ( + query_entries_by_shard.get(shard) + if query_entries_by_shard is not None + else None + ) + if query_entries is not None: + if not query_entries or any( + len(entry) != 4 or not entry.isalnum() for entry in query_entries + ): + raise ValueError( + f"invalid query-entry selection for interface shard {shard}" + ) + wrong_shard = sorted( + entry for entry in query_entries if entry[1:3] != shard + ) + if wrong_shard: + raise ValueError( + f"query entries do not belong to shard {shard}: {wrong_shard[:10]}" + ) + inputs = {**inputs, "query_entries": sorted(query_entries)} + output = ( + output_paths_by_shard[shard] + if output_paths_by_shard is not None + else output_root / f"shard={shard}.parquet" + ) + output.parent.mkdir(exist_ok=True, parents=True) + manifest = output.with_suffix(".json") + current = _interface_score_output_is_current( + output=output, + manifest=manifest, + inputs=inputs, + ) + if not force_update and current is not None: + reports.append(current) + LOG.info( + "interface score progress: shards=%d/%d shard=%s rows=%s " + "elapsed_seconds=%.1f cached=true", + index, + len(shards), + shard, + current["rows"], + perf_counter() - started, + ) + continue + + backend_selects: list[str] = [] + alignments = cast(dict[str, dict[str, Any]], inputs["alignments"]) + query_filter = "" + if query_entries is not None: + selected = ", ".join(f"'{entry}'" for entry in sorted(query_entries)) + query_filter = f"WHERE alignment.query_entry IN ({selected})" + for alignment_type, signature in alignments.items(): + path = Path(str(signature["path"])) + backend_selects.append( + dedent( + f""" + SELECT + '{alignment_type}' AS backend, + row_number() OVER ()::BIGINT AS alignment_id, + alignment.query_entry, + alignment.target_entry, + alignment.query_chain_mapped, + alignment.target_chain_mapped, + list_transform( + alignment.query_selected_residue_positions, + position -> list_extract( + query_chain.selected_residue_numbers, position + ) + ) AS query_selected_residue_numbers, + list_transform( + alignment.target_selected_residue_positions, + position -> CASE + WHEN position = 0 THEN -1 + ELSE list_extract( + target_chain.selected_residue_numbers, position + ) + END + ) AS target_selected_residue_numbers + FROM ({cigar_alignment_sql(path, chain_lookup)}) AS alignment + INNER JOIN read_parquet( + '{chain_lookup.as_posix()}' + ) AS query_chain + ON alignment.query_entry = query_chain.entry_pdb_id + AND alignment.query_chain_mapped = query_chain.chain_asym_id + INNER JOIN read_parquet( + '{chain_lookup.as_posix()}' + ) AS target_chain + ON alignment.target_entry = target_chain.entry_pdb_id + AND alignment.target_chain_mapped = target_chain.chain_asym_id + {query_filter} + """ + ).strip() + ) + mapped_sql = "\nUNION ALL\n".join(backend_selects) + local_root = scratch_dir / shard + local_root.mkdir(exist_ok=True, parents=True) + local_output = local_root / output.name + local_output.unlink(missing_ok=True) + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + coverage_root = local_root / "coverage_partitions" + side_coverage_root = local_root / "side_coverage_partitions" + whole_coverage_root = local_root / "whole_coverage_partitions" + side_coverage_output = local_root / "side_coverage.parquet" + rmtree(coverage_root, ignore_errors=True) + rmtree(side_coverage_root, ignore_errors=True) + rmtree(whole_coverage_root, ignore_errors=True) + side_coverage_output.unlink(missing_ok=True) + side_started = perf_counter() + LOG.info( + "interface half coverage: shard=%s buckets=%d starting", + shard, + side_coverage_bucket_count, + ) + connection.sql( + dedent( + f""" + COPY ( + WITH half_interfaces AS ( + SELECT + entry_pdb_id, + half_interface_id, + instance_chain_id, + chain_asym_id AS asym_id, + residue_numbers, + len(residue_numbers)::DOUBLE AS residue_count + FROM read_parquet('{half_interface_path.as_posix()}') + ), mapped AS ( + {mapped_sql} + ), query_half_alignments AS ( + SELECT + mapped.backend, + mapped.alignment_id, + mapped.target_entry, + mapped.target_chain_mapped, + query_half.half_interface_id AS query_half, + query_half.instance_chain_id AS query_instance_chain, + query_half.residue_count AS query_residue_count, + list_transform( + list_filter( + range( + 1, + len( + mapped.query_selected_residue_numbers + ) + 1 + ), + position -> list_contains( + query_half.residue_numbers, + list_extract( + mapped.query_selected_residue_numbers, + position + ) + ) + ), + position -> list_extract( + mapped.target_selected_residue_numbers, + position + ) + ) AS aligned_target_residues + FROM mapped + INNER JOIN half_interfaces AS query_half + ON mapped.query_entry = query_half.entry_pdb_id + AND mapped.query_chain_mapped = query_half.asym_id + ), coverage_candidates AS ( + SELECT + query.backend, + query.alignment_id, + query.query_half, + target_half.half_interface_id AS target_half, + query.query_instance_chain, + target_half.instance_chain_id AS target_instance_chain, + query.query_residue_count, + len(list_intersect( + query.aligned_target_residues, + target_half.residue_numbers + ))::DOUBLE AS covered_residue_count + FROM query_half_alignments AS query + INNER JOIN half_interfaces AS target_half + ON query.target_entry = target_half.entry_pdb_id + AND query.target_chain_mapped = target_half.asym_id + ) + SELECT + backend, + query_half, + target_half, + query_instance_chain, + target_instance_chain, + covered_residue_count / query_residue_count AS qcov, + CAST( + hash(target_half) + % {side_coverage_bucket_count} + AS UTINYINT + ) AS target_bucket + FROM coverage_candidates + WHERE covered_residue_count > 0 + ) TO '{coverage_root.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + PARTITION_BY (target_bucket), + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + coverage_partitions = sorted(coverage_root.glob("target_bucket=*")) + side_coverage_root.mkdir(parents=True) + whole_coverage_root.mkdir() + coverage_rows = 0 + side_rows = 0 + for bucket_index, partition in enumerate(coverage_partitions, start=1): + source_files = sorted(partition.glob("*.parquet")) + coverage_rows += sum( + pq.ParquetFile(path).metadata.num_rows for path in source_files + ) + side_part = side_coverage_root / f"part-{bucket_index:03d}.parquet" + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + SELECT + backend, + query_half, + target_half, + query_instance_chain, + target_instance_chain, + max(qcov)::DOUBLE AS qcov + FROM read_parquet( + '{partition.as_posix()}/*.parquet' + ) + GROUP BY + backend, + query_half, + target_half, + query_instance_chain, + target_instance_chain + ) TO '{side_part.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + whole_coverage_part = whole_coverage_root / side_part.name + connection.sql( + f""" + COPY ( + SELECT backend, query_half, target_half, + max(qcov) AS qcov, + min(query_instance_chain || ':' || target_instance_chain) + AS mapping_part + FROM read_parquet('{side_part.as_posix()}') + GROUP BY backend, query_half, target_half + ) TO '{whole_coverage_part.as_posix()}' + (FORMAT PARQUET, COMPRESSION ZSTD) + """ + ) + connection.close() + side_rows += pq.ParquetFile(side_part).metadata.num_rows + if bucket_index % 8 == 0 or bucket_index == len(coverage_partitions): + LOG.info( + "interface side coverage progress: shard=%s buckets=%d/%d " + "coverage_rows=%d side_rows=%d elapsed_seconds=%.1f", + shard, + bucket_index, + len(coverage_partitions), + coverage_rows, + side_rows, + perf_counter() - side_started, + ) + if coverage_partitions: + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + SELECT * + FROM read_parquet( + '{side_coverage_root.as_posix()}/*.parquet' + ) + ) TO '{side_coverage_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + else: + pq.write_table( + pa.table( + { + "backend": pa.array([], type=pa.string()), + "query_half": pa.array([], type=pa.string()), + "target_half": pa.array([], type=pa.string()), + "query_instance_chain": pa.array([], type=pa.string()), + "target_instance_chain": pa.array([], type=pa.string()), + "qcov": pa.array([], type=pa.float64()), + } + ), + side_coverage_output, + compression="zstd", + ) + LOG.info( + "interface side coverage: shard=%s coverage_rows=%d rows=%d " + "size_mb=%.1f " + "elapsed_seconds=%.1f", + shard, + coverage_rows, + side_rows, + side_coverage_output.stat().st_size / (1024 * 1024), + perf_counter() - side_started, + ) + if side_rows == 0: + pq.write_table( + pa.Table.from_pylist([], schema=schemas.INTERFACE_SCORE_SHARD_SCHEMA), + local_output, + compression="zstd", + ) + else: + whole_score_root = local_root / "whole_score_parts" + side_score_root = local_root / "side_score_parts" + rmtree(whole_score_root, ignore_errors=True) + rmtree(side_score_root, ignore_errors=True) + whole_score_root.mkdir() + side_score_root.mkdir() + assignment_started = perf_counter() + assignment_bucket_count = ( + side_coverage_bucket_count * assignment_target_bucket_count + ) + LOG.info( + "interface assignment reduction: shard=%s buckets=%d starting", + shard, + assignment_bucket_count, + ) + whole_rows = 0 + interface_query_filter = ( + f"entry_pdb_id IN ({selected})" + if query_entries is not None + else f"substr(entry_pdb_id, 2, 2) = '{shard}'" + ) + for bucket_index in range(assignment_bucket_count): + query_bucket, target_bucket = divmod( + bucket_index, assignment_target_bucket_count + ) + whole_part = whole_score_root / f"part-{bucket_index:03d}.parquet" + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + WITH query_interfaces AS ( + SELECT + representative_system_id AS interface_id, + half_interface_1_id, + half_interface_2_id + FROM read_parquet('{interface_path.as_posix()}') + WHERE hash(representative_system_id) + % {side_coverage_bucket_count} = {query_bucket} + AND {interface_query_filter} + ), target_interfaces AS ( + SELECT + representative_system_id AS interface_id, + half_interface_1_id AS target_half_1, + half_interface_2_id AS target_half_2, + 0::TINYINT AS assignment_order + FROM read_parquet('{interface_path.as_posix()}') + WHERE hash(representative_system_id) + % {assignment_target_bucket_count} + = {target_bucket} + UNION ALL + SELECT + representative_system_id AS interface_id, + half_interface_2_id AS target_half_1, + half_interface_1_id AS target_half_2, + 1::TINYINT AS assignment_order + FROM read_parquet('{interface_path.as_posix()}') + WHERE hash(representative_system_id) + % {assignment_target_bucket_count} + = {target_bucket} + ), side_coverage AS ( + SELECT + backend, + query_half, + target_half, + qcov, + mapping_part + FROM read_parquet( + '{whole_coverage_root.as_posix()}/*.parquet' + ) + WHERE query_half IN ( + SELECT half_interface_1_id FROM query_interfaces + UNION + SELECT half_interface_2_id FROM query_interfaces + ) AND target_half IN ( + SELECT target_half_1 FROM target_interfaces + UNION + SELECT target_half_2 FROM target_interfaces + ) + ), first_matches AS MATERIALIZED ( + SELECT + first_side.backend, + query_interface.interface_id AS iface1, + target_interface.interface_id AS iface2, + first_side.qcov AS iface1_qcov, + first_side.mapping_part AS iface1_mapping, + query_interface.half_interface_2_id AS query_half_2, + target_interface.target_half_2, + target_interface.assignment_order + FROM query_interfaces AS query_interface + INNER JOIN side_coverage AS first_side + ON first_side.query_half + = query_interface.half_interface_1_id + INNER JOIN target_interfaces AS target_interface + ON first_side.target_half + = target_interface.target_half_1 + WHERE query_interface.interface_id + != target_interface.interface_id + ), assignments AS ( + SELECT first_matches.* EXCLUDE ( + iface1_mapping, query_half_2, target_half_2 + ), + second_side.qcov AS iface2_qcov, + iface1_qcov * second_side.qcov AS final_score, + iface1_mapping || ';' || second_side.mapping_part + AS mapping + FROM first_matches + INNER JOIN side_coverage AS second_side + ON second_side.query_half = first_matches.query_half_2 + AND second_side.target_half = first_matches.target_half_2 + AND second_side.backend = first_matches.backend + ), backend_best AS ( + SELECT * EXCLUDE ( + assignment_rank, + assignment_order + ) + FROM ( + SELECT + *, + row_number() OVER ( + PARTITION BY backend, iface1, iface2 + ORDER BY final_score DESC, + assignment_order, + mapping + ) AS assignment_rank + FROM assignments + ) + WHERE assignment_rank = 1 + ), pair_best AS ( + SELECT + iface1, + iface2, + max(final_score) AS final_score + FROM backend_best + GROUP BY iface1, iface2 + ), winning_backends AS ( + SELECT backend_best.* + FROM backend_best + INNER JOIN pair_best USING (iface1, iface2) + WHERE abs( + backend_best.final_score + - pair_best.final_score + ) < 1e-12 + ) + SELECT + iface1::VARCHAR AS query_system, + iface2::VARCHAR AS target_system, + first( + mapping ORDER BY + CASE + WHEN backend = 'foldseek' THEN 0 + ELSE 1 + END, + mapping + )::VARCHAR AS mapping, + CASE + WHEN count(DISTINCT backend) = 2 THEN 'both' + ELSE min(backend) + END::VARCHAR AS source, + 'interface_qcov'::VARCHAR AS metric, + first( + iface1_qcov ORDER BY + CASE + WHEN backend = 'foldseek' THEN 0 + ELSE 1 + END, + mapping + )::FLOAT AS iface1_qcov, + first( + iface2_qcov ORDER BY + CASE + WHEN backend = 'foldseek' THEN 0 + ELSE 1 + END, + mapping + )::FLOAT AS iface2_qcov, + CAST( + least( + 100, + greatest( + 0, + round(max(final_score) * 100) + ) + ) AS TINYINT + ) AS similarity + FROM winning_backends + GROUP BY iface1, iface2 + HAVING max(final_score) > 0 + ) TO '{whole_part.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + whole_rows += pq.ParquetFile(whole_part).metadata.num_rows + if (bucket_index + 1) % 8 == 0 or ( + bucket_index + 1 == assignment_bucket_count + ): + LOG.info( + "interface assignment progress: shard=%s buckets=%d/%d " + "whole_rows=%d elapsed_seconds=%.1f", + shard, + bucket_index + 1, + assignment_bucket_count, + whole_rows, + perf_counter() - assignment_started, + ) + + side_score_rows = 0 + side_parts = sorted(side_coverage_root.glob("*.parquet")) + for part_index, side_part in enumerate(side_parts, start=1): + side_score_part = side_score_root / f"part-{part_index:03d}.parquet" + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + WITH side_coverage AS ( + SELECT * + FROM read_parquet('{side_part.as_posix()}') + WHERE query_half != target_half + ), pair_best AS ( + SELECT + query_half, + target_half, + max(qcov) AS qcov + FROM side_coverage + GROUP BY query_half, target_half + ), winners AS ( + SELECT side_coverage.* + FROM side_coverage + INNER JOIN pair_best + ON side_coverage.query_half + = pair_best.query_half + AND side_coverage.target_half + = pair_best.target_half + WHERE abs( + side_coverage.qcov - pair_best.qcov + ) < 1e-12 + ) + SELECT + query_half::VARCHAR AS query_system, + target_half::VARCHAR AS target_system, + first( + query_instance_chain || ':' + || target_instance_chain + ORDER BY backend + )::VARCHAR AS mapping, + CASE + WHEN count(DISTINCT backend) = 2 THEN 'both' + ELSE min(backend) + END::VARCHAR AS source, + 'interface_side_qcov'::VARCHAR AS metric, + NULL::FLOAT AS iface1_qcov, + NULL::FLOAT AS iface2_qcov, + CAST( + least( + 100, + greatest(0, round(max(qcov) * 100)) + ) AS TINYINT + ) AS similarity + FROM winners + GROUP BY query_half, target_half + HAVING round(max(qcov) * 100) + >= {MINIMUM_STORED_INTERFACE_SIDE_SIMILARITY} + ) TO '{side_score_part.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + side_score_rows += pq.ParquetFile(side_score_part).metadata.num_rows + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + SELECT * + FROM read_parquet([ + '{whole_score_root.as_posix()}/*.parquet', + '{side_score_root.as_posix()}/*.parquet' + ]) + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + LOG.info( + "interface assignment reduction: shard=%s whole_rows=%d " + "side_rows=%d elapsed_seconds=%.1f", + shard, + whole_rows, + side_score_rows, + perf_counter() - assignment_started, + ) + observed_schema = pq.read_schema(local_output) + if not observed_schema.equals(schemas.INTERFACE_SCORE_SHARD_SCHEMA): + local_output.unlink(missing_ok=True) + raise ValueError( + f"interface score shard has unexpected schema: {observed_schema}" + ) + rows = int(pq.ParquetFile(local_output).metadata.num_rows) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + payload = { + "status": "complete", + "shard": shard, + "inputs": inputs, + "output": _source_signature(output), + "rows": rows, + } + write_json_atomic(manifest, payload) + reports.append(payload) + LOG.info( + "interface score progress: shards=%d/%d shard=%s rows=%d " + "elapsed_seconds=%.1f", + index, + len(shards), + shard, + rows, + perf_counter() - started, + ) + return { + "status": "complete", + "shard_count": len(reports), + "row_count": sum(int(report["rows"]) for report in reports), + "shards": [str(report["shard"]) for report in reports], + } + + +def plan_interface_score_repair( + data_dir: Path, + *, + batch_size: int = 25, + query_manifest: Path | None = None, +) -> dict[str, Any]: + """Split incomplete shards or selected query entries into repair batches.""" + if batch_size < 1: + raise ValueError("interface repair batch size must be positive") + interface_plan = _load_interface_score_plan(data_dir) + work = pd.read_parquet(data_dir / INTERFACE_SCORE_WORK_RELATIVE) + incomplete_shards: list[str] = [] + for shard in work["shard"].astype(str): + output = data_dir / INTERFACE_SCORE_ROOT_RELATIVE / f"shard={shard}.parquet" + current = _interface_score_output_is_current( + output=output, + manifest=output.with_suffix(".json"), + inputs=_interface_score_inputs(data_dir, shard), + ) + if current is None: + incomplete_shards.append(shard) + + protein_queries = set( + pd.read_parquet(data_dir / MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + alignment_manifest = json.loads( + (data_dir / "alignments" / "manifest.json").read_text() + ) + skipped_queries = { + str(value) for value in alignment_manifest.get("skipped_queries", {}) + } + active_queries = protein_queries.difference(skipped_queries) + selected_queries: set[str] | None = None + repair_mode = "replace_shards" + if query_manifest is not None: + selected_queries = set(_load_pdb_id_manifest(query_manifest)) + if not selected_queries: + raise ValueError("interface repair query manifest is empty") + invalid_queries = sorted(selected_queries.difference(active_queries)) + if invalid_queries: + raise ValueError( + "interface repair contains inactive protein queries: " + f"{invalid_queries[:20]}" + ) + repair_mode = "selected_queries" + representatives = pd.read_parquet( + data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE, + columns=["entry_pdb_id", "representative_system_id"], + ) + representatives["entry_pdb_id"] = representatives["entry_pdb_id"].astype(str) + representatives["shard"] = representatives["entry_pdb_id"].str[1:3] + if selected_queries is None: + representatives = representatives[ + representatives["entry_pdb_id"].isin(active_queries) + & representatives["shard"].isin(incomplete_shards) + ] + repair_shards = incomplete_shards + else: + representatives = representatives[ + representatives["entry_pdb_id"].isin(selected_queries) + ] + represented_queries = set(representatives["entry_pdb_id"].astype(str)) + missing_queries = sorted(selected_queries.difference(represented_queries)) + if missing_queries: + raise ValueError( + "interface repair queries have no representative interfaces: " + f"{missing_queries[:20]}" + ) + repair_shards = sorted(set(representatives["shard"].astype(str))) + incomplete_selected = sorted(set(repair_shards).intersection(incomplete_shards)) + if incomplete_selected: + raise ValueError( + "selected-query repair requires complete existing score shards: " + f"{incomplete_selected[:20]}" + ) + entry_work = ( + representatives.groupby(["shard", "entry_pdb_id"], as_index=False) + .size() + .rename(columns={"size": "query_representative_interface_count"}) + ) + if repair_shards and set(entry_work["shard"].astype(str)) != set(repair_shards): + missing = sorted(set(repair_shards).difference(entry_work["shard"].astype(str))) + raise ValueError( + f"incomplete interface shards have no query entries: {missing}" + ) + + records: list[dict[str, Any]] = [] + next_batch_index = 0 + for shard, shard_work in entry_work.groupby("shard", sort=True): + batch_count = math.ceil(len(shard_work) / batch_size) + loads = [0] * batch_count + counts = [0] * batch_count + assignments: dict[str, int] = {} + for row in shard_work.sort_values( + ["query_representative_interface_count", "entry_pdb_id"], + ascending=[False, True], + ).itertuples(index=False): + eligible = [ + index for index in range(batch_count) if counts[index] < batch_size + ] + selected = min( + eligible, + key=lambda index: (loads[index], counts[index], index), + ) + assignments[str(row.entry_pdb_id)] = next_batch_index + selected + loads[selected] += int(row.query_representative_interface_count) + counts[selected] += 1 + for row in shard_work.itertuples(index=False): + records.append( + { + "repair_batch_index": assignments[str(row.entry_pdb_id)], + "shard": str(shard), + "entry_pdb_id": str(row.entry_pdb_id), + "query_representative_interface_count": int( + row.query_representative_interface_count + ), + } + ) + next_batch_index += batch_count + + repair = pd.DataFrame.from_records( + records, + columns=[ + "repair_batch_index", + "shard", + "entry_pdb_id", + "query_representative_interface_count", + ], + ).sort_values( + ["repair_batch_index", "entry_pdb_id"], + ignore_index=True, + ) + repair_path = data_dir / INTERFACE_SCORE_REPAIR_RELATIVE + _atomic_parquet(repair, repair_path) + payload = { + "status": "planned", + "repair_mode": repair_mode, + "batch_size": batch_size, + "batch_count": next_batch_index, + "entry_count": len(repair), + "shard_count": len(repair_shards), + "incomplete_shards": incomplete_shards, + "query_manifest": ( + _source_signature(query_manifest) if query_manifest is not None else None + ), + "interface_score_plan": _source_signature( + data_dir / INTERFACE_SCORE_PLAN_RELATIVE + ), + "interface_score_work": interface_plan["work"], + "repair_manifest": _source_signature(repair_path), + } + write_json_atomic(data_dir / INTERFACE_SCORE_REPAIR_PLAN_RELATIVE, payload) + return payload + + +def _load_interface_score_repair_plan(data_dir: Path) -> dict[str, Any]: + plan_path = data_dir / INTERFACE_SCORE_REPAIR_PLAN_RELATIVE + try: + payload = cast(dict[str, Any], json.loads(plan_path.read_text())) + except (OSError, TypeError, ValueError) as exc: + raise FileNotFoundError( + f"missing or invalid interface repair plan: {plan_path}" + ) from exc + checks = { + "interface_score_plan": data_dir / INTERFACE_SCORE_PLAN_RELATIVE, + "repair_manifest": data_dir / INTERFACE_SCORE_REPAIR_RELATIVE, + } + for key, source in checks.items(): + if not source.is_file() or payload.get(key) != _source_signature(source): + raise ValueError(f"interface repair input changed after planning: {key}") + query_manifest = payload.get("query_manifest") + if query_manifest is not None: + source = Path(str(query_manifest.get("path", ""))) + if not source.is_file() or query_manifest != _source_signature(source): + raise ValueError( + "interface repair input changed after planning: query_manifest" + ) + if payload.get("status") != "planned": + raise ValueError(f"invalid interface repair status: {payload.get('status')}") + return payload + + +def _interface_score_repair_part( + data_dir: Path, + *, + shard: str, + batch_index: int, +) -> Path: + return ( + data_dir + / INTERFACE_SCORE_REPAIR_ROOT_RELATIVE + / f"shard={shard}" + / f"batch={batch_index:05d}.parquet" + ) + + +def score_interface_qcov_repair_batch( + data_dir: Path, + *, + batch_index: int, + batch_size: int, + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "32GB", + side_coverage_bucket_count: int = 32, + assignment_target_bucket_count: int = 1, + force_update: bool = False, +) -> dict[str, Any]: + """Score one immutable, query-entry-filtered interface repair batch.""" + plan = _load_interface_score_repair_plan(data_dir) + if batch_size != int(plan["batch_size"]): + raise ValueError( + f"interface repair batch size is {plan['batch_size']}, got {batch_size}" + ) + repair = pd.read_parquet(data_dir / INTERFACE_SCORE_REPAIR_RELATIVE) + selected = repair[repair["repair_batch_index"].eq(batch_index)] + if selected.empty: + return {"status": "complete", "batch_index": batch_index, "entry_count": 0} + if selected["shard"].nunique() != 1: + raise ValueError(f"interface repair batch {batch_index} spans multiple shards") + if len(selected) > batch_size: + raise ValueError( + f"interface repair batch {batch_index} exceeds size {batch_size}" + ) + shard = str(selected["shard"].iloc[0]) + query_entries = set(selected["entry_pdb_id"].astype(str)) + output = _interface_score_repair_part( + data_dir, + shard=shard, + batch_index=batch_index, + ) + result = score_interface_qcov_shards( + data_dir, + shards=[shard], + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + side_coverage_bucket_count=side_coverage_bucket_count, + assignment_target_bucket_count=assignment_target_bucket_count, + force_update=force_update, + query_entries_by_shard={shard: query_entries}, + output_paths_by_shard={shard: output}, + ) + return { + **result, + "batch_index": batch_index, + "entry_count": len(query_entries), + } + + +def _interface_score_repair_task_batches( + data_dir: Path, + *, + task_index: int, + batches_per_task: int, +) -> list[int]: + """Map one scheduler task to consecutive checkpointed repair batches.""" + if task_index < 0 or batches_per_task < 1: + raise ValueError( + "interface repair task index must be non-negative and " + "batches-per-task positive" + ) + plan = _load_interface_score_repair_plan(data_dir) + start = task_index * batches_per_task + stop = min(start + batches_per_task, int(plan["batch_count"])) + return list(range(start, stop)) + + +def finalize_interface_score_repair( + data_dir: Path, + *, + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Validate repair parts and atomically replace repaired score rows.""" + plan = _load_interface_score_repair_plan(data_dir) + repair = pd.read_parquet(data_dir / INTERFACE_SCORE_REPAIR_RELATIVE) + scratch_dir.mkdir(exist_ok=True, parents=True) + reports: list[dict[str, Any]] = [] + import duckdb + + for shard, shard_repair in repair.groupby("shard", sort=True): + shard = str(shard) + part_paths: list[Path] = [] + covered_entries: set[str] = set() + for batch_index, batch in shard_repair.groupby("repair_batch_index", sort=True): + entries = set(batch["entry_pdb_id"].astype(str)) + if covered_entries.intersection(entries): + raise ValueError(f"duplicate query entries in repair shard {shard}") + covered_entries.update(entries) + part = _interface_score_repair_part( + data_dir, + shard=shard, + batch_index=int(batch_index), + ) + inputs = { + **_interface_score_inputs(data_dir, shard), + "query_entries": sorted(entries), + } + payload = _interface_score_output_is_current( + output=part, + manifest=part.with_suffix(".json"), + inputs=inputs, + ) + if payload is None: + raise ValueError(f"missing or stale interface repair part: {part}") + part_paths.append(part) + expected_entries = set(shard_repair["entry_pdb_id"].astype(str)) + if covered_entries != expected_entries: + raise ValueError(f"incomplete query-entry coverage for shard {shard}") + + local_root = scratch_dir / shard + local_root.mkdir(exist_ok=True, parents=True) + local_output = local_root / f"shard={shard}.parquet" + local_output.unlink(missing_ok=True) + for part in part_paths: + if not pq.read_schema(part).equals(schemas.INTERFACE_SCORE_SHARD_SCHEMA): + raise ValueError(f"unexpected interface repair schema: {part}") + if plan.get("repair_mode") == "selected_queries": + output = data_dir / INTERFACE_SCORE_ROOT_RELATIVE / f"shard={shard}.parquet" + if not output.is_file(): + raise ValueError( + f"selected-query repair requires existing score shard: {output}" + ) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.register( + "repaired_queries", + pd.DataFrame({"entry_pdb_id": sorted(expected_entries)}), + ) + part_paths_sql = ", ".join(f"'{path.as_posix()}'" for path in part_paths) + source_sql = dedent( + f""" + WITH combined AS ( + SELECT scores.* + FROM read_parquet('{output.as_posix()}') AS scores + ANTI JOIN repaired_queries + ON split_part(scores.query_system, '__', 1) + = repaired_queries.entry_pdb_id + UNION ALL BY NAME + SELECT * FROM read_parquet([{part_paths_sql}]) + ) + SELECT + query_system::VARCHAR AS query_system, + target_system::VARCHAR AS target_system, + mapping::VARCHAR AS mapping, + source::VARCHAR AS source, + metric::VARCHAR AS metric, + iface1_qcov::FLOAT AS iface1_qcov, + iface2_qcov::FLOAT AS iface2_qcov, + similarity::TINYINT AS similarity + FROM combined + """ + ) + connection.execute( + dedent( + f""" + COPY ({source_sql}) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + else: + writer = pq.ParquetWriter( + local_output, + schemas.INTERFACE_SCORE_SHARD_SCHEMA, + compression="zstd", + ) + try: + for part in part_paths: + source = pq.ParquetFile(part) + for batch in source.iter_batches(batch_size=500_000): + writer.write_batch(batch) + finally: + writer.close() + if not pq.read_schema(local_output).equals( + schemas.INTERFACE_SCORE_SHARD_SCHEMA + ): + local_output.unlink(missing_ok=True) + raise ValueError( + f"repaired interface shard has unexpected schema: {local_output}" + ) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{local_root.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + duplicate_result = connection.sql( + dedent( + f""" + SELECT count(*) + FROM ( + SELECT metric, query_system, target_system + FROM read_parquet('{local_output.as_posix()}') + GROUP BY metric, query_system, target_system + HAVING count(*) > 1 + ) + """ + ) + ).fetchone() + duplicate_rows = int(duplicate_result[0]) if duplicate_result is not None else 0 + connection.close() + if duplicate_rows: + local_output.unlink(missing_ok=True) + raise ValueError( + f"interface repair shard {shard} has {duplicate_rows} duplicate pairs" + ) + + output = data_dir / INTERFACE_SCORE_ROOT_RELATIVE / f"shard={shard}.parquet" + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + rows = int(pq.ParquetFile(output).metadata.num_rows) + payload = { + "status": "complete", + "shard": shard, + "inputs": _interface_score_inputs(data_dir, shard), + "output": _source_signature(output), + "rows": rows, + } + write_json_atomic(output.with_suffix(".json"), payload) + reports.append(payload) + LOG.info( + "interface repair finalization: shards=%d/%d shard=%s entries=%d rows=%d", + len(reports), + int(plan["shard_count"]), + shard, + len(expected_entries), + rows, + ) + return { + "status": "complete", + "shard_count": len(reports), + "row_count": sum(int(report["rows"]) for report in reports), + } + + +def _sort_interface_export( + source: Path, output: Path, *, columns: tuple[str, ...] +) -> None: + """Sort bounded row-group batches to keep repeated query IDs together.""" + parquet = pq.ParquetFile(source) + rows = 0 + with pq.ParquetWriter( + output, parquet.schema_arrow, compression="zstd", compression_level=9 + ) as writer: + for start in range(0, parquet.num_row_groups, 32): + block = parquet.read_row_groups( + range(start, min(start + 32, parquet.num_row_groups)) + ) + order = pc.sort_indices( + block, + sort_keys=[(column, "ascending") for column in columns], + ) + writer.write_table(block.take(order), row_group_size=500_000) + rows += len(block) + if pq.ParquetFile(output).metadata.num_rows != rows: + raise ValueError("sorted interface export has the wrong row count") + + +def _finalize_interface_half_similarity_scores( + data_dir: Path, + *, + sources: list[dict[str, Any]], + full_rows: int, + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> dict[str, Any]: + """Keep the directed chain-side scores without the raw scoring payload.""" + output = data_dir / INTERFACE_HALF_SIMILARITY_EXPORT_RELATIVE + manifest = output.with_suffix(output.suffix + ".json") + plan_signature = _source_signature(data_dir / INTERFACE_SCORE_PLAN_RELATIVE) + expected_rows = sum(int(source["rows"]) for source in sources) - full_rows + if output.is_file() and manifest.is_file(): + try: + current = cast(dict[str, Any], json.loads(manifest.read_text())) + if ( + current.get("interface_plan") == plan_signature + and current.get("sources") == sources + and current.get("ordering") == "query_target_similarity" + and current.get("output") == _source_signature(output) + and current.get("row_count") == expected_rows + and pq.read_schema(output).equals( + schemas.INTERFACE_HALF_SIMILARITY_EXPORT_SCHEMA + ) + ): + return current + except (OSError, TypeError, ValueError): + pass + + scratch_dir.mkdir(exist_ok=True, parents=True) + output.parent.mkdir(exist_ok=True, parents=True) + local_output = output.with_suffix(output.suffix + ".tmp") + local_output.unlink(missing_ok=True) + if sources: + import duckdb + + paths = [ + data_dir + / INTERFACE_SCORE_ROOT_RELATIVE + / f"shard={source['shard']}.parquet" + for source in sources + ] + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in paths) + with duckdb.connect() as connection: + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + connection.sql( + dedent( + f""" + COPY ( + SELECT + query_system AS query_half_interface_id, + target_system AS target_half_interface_id, + similarity + FROM read_parquet([{paths_sql}]) + WHERE metric = 'interface_side_qcov' + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + else: + pq.write_table( + pa.Table.from_pylist( + [], schema=schemas.INTERFACE_HALF_SIMILARITY_EXPORT_SCHEMA + ), + local_output, + compression="zstd", + ) + if sources: + sorted_output = output.with_suffix(output.suffix + ".sorted.tmp") + sorted_output.unlink(missing_ok=True) + try: + _sort_interface_export( + local_output, + sorted_output, + columns=( + "query_half_interface_id", + "target_half_interface_id", + "similarity", + ), + ) + sorted_output.replace(local_output) + finally: + sorted_output.unlink(missing_ok=True) + rows = pq.ParquetFile(local_output).metadata.num_rows + if rows != expected_rows or not pq.read_schema(local_output).equals( + schemas.INTERFACE_HALF_SIMILARITY_EXPORT_SCHEMA + ): + local_output.unlink(missing_ok=True) + raise ValueError( + "compact half-interface scores do not cover the scored side rows: " + f"{rows}/{expected_rows}" + ) + local_output.replace(output) + report = { + "status": "complete", + "metric": "interface_side_qcov", + "direction": "query_half_interface_id_to_target_half_interface_id", + "ordering": "query_target_similarity", + "interface_plan": plan_signature, + "sources": sources, + "row_count": rows, + "output": _source_signature(output), + } + write_json_atomic(manifest, report) + return report + + +def finalize_interface_half_similarity_scores( + data_dir: Path, + *, + scratch_dir: Path, + threads: int = 8, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Build the side table from a validated, unchanged whole-interface export.""" + output = data_dir / INTERFACE_SIMILARITY_EXPORT_RELATIVE + manifest = output.with_suffix(output.suffix + ".json") + full = cast(dict[str, Any], json.loads(manifest.read_text())) + if ( + full.get("status") != "complete" + or full.get("interface_plan") + != _source_signature(data_dir / INTERFACE_SCORE_PLAN_RELATIVE) + or full.get("output") != _source_signature(output) + or not pq.read_schema(output).equals(schemas.INTERFACE_SIMILARITY_EXPORT_SCHEMA) + or pq.ParquetFile(output).metadata.num_rows != full.get("row_count") + ): + raise ValueError("whole-interface export is not a current reference") + + sources = cast(list[dict[str, Any]], full["sources"]) + expected_shards = ( + pd.read_parquet(data_dir / INTERFACE_SCORE_WORK_RELATIVE, columns=["shard"])[ + "shard" + ] + .astype(str) + .tolist() + ) + if [source["shard"] for source in sources] != expected_shards: + raise ValueError("whole-interface export does not cover planned score shards") + for source in sources: + path = ( + data_dir + / INTERFACE_SCORE_ROOT_RELATIVE + / f"shard={source['shard']}.parquet" + ) + if ( + _source_signature(path) + != {key: source[key] for key in ("path", "size", "mtime_ns")} + or not pq.read_schema(path).equals(schemas.INTERFACE_SCORE_SHARD_SCHEMA) + or pq.ParquetFile(path).metadata.num_rows != source["rows"] + ): + raise ValueError(f"interface score shard changed after export: {path}") + return _finalize_interface_half_similarity_scores( + data_dir, + sources=sources, + full_rows=int(full["row_count"]), + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + + +def finalize_interface_similarity_scores( + data_dir: Path, + *, + output: Path | None = None, + scratch_dir: Path, + threads: int = 8, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Validate interface score shards and publish the compact release table.""" + if threads < 1: + raise ValueError("interface score finalization threads must be positive") + plan = _load_interface_score_plan(data_dir) + output = (output or data_dir / INTERFACE_SIMILARITY_EXPORT_RELATIVE).resolve() + score_root = data_dir / INTERFACE_SCORE_ROOT_RELATIVE + expected_shards = ( + pd.read_parquet( + data_dir / INTERFACE_SCORE_WORK_RELATIVE, + columns=["shard"], + )["shard"] + .astype(str) + .tolist() + ) + observed_paths = sorted(score_root.glob("shard=*.parquet")) + observed_shards = [path.stem.removeprefix("shard=") for path in observed_paths] + if observed_shards != expected_shards: + raise ValueError( + "interface score shards are incomplete: " + f"missing={sorted(set(expected_shards) - set(observed_shards))[:10]}, " + f"extra={sorted(set(observed_shards) - set(expected_shards))[:10]}" + ) + + sources: list[dict[str, Any]] = [] + for index, (shard, path) in enumerate( + zip(expected_shards, observed_paths), start=1 + ): + manifest = path.with_suffix(".json") + inputs = _interface_score_inputs(data_dir, shard) + payload = _interface_score_output_is_current( + output=path, + manifest=manifest, + inputs=inputs, + ) + if payload is None or payload.get("shard") != shard: + raise ValueError(f"stale interface score shard: {path}") + sources.append( + { + "shard": shard, + **_source_signature(path), + "rows": int(payload["rows"]), + } + ) + if index % 100 == 0 or index == len(observed_paths): + LOG.info( + "interface score finalization validation: shards=%d/%d", + index, + len(observed_paths), + ) + + release_manifest = output.with_suffix(output.suffix + ".json") + if output.is_file() and release_manifest.is_file(): + try: + current = cast(dict[str, Any], json.loads(release_manifest.read_text())) + if ( + current.get("interface_plan") + == _source_signature(data_dir / INTERFACE_SCORE_PLAN_RELATIVE) + and current.get("sources") == sources + and current.get("ordering") == "query_target_similarity" + and current.get("output") == _source_signature(output) + and pq.read_schema(output).equals( + schemas.INTERFACE_SIMILARITY_EXPORT_SCHEMA + ) + ): + half = _finalize_interface_half_similarity_scores( + data_dir, + sources=sources, + full_rows=int(current["row_count"]), + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + return {**current, "half_row_count": half["row_count"]} + except (OSError, TypeError, ValueError): + pass + + scratch_dir.mkdir(exist_ok=True, parents=True) + local_output = scratch_dir / output.name + local_output.unlink(missing_ok=True) + if observed_paths: + import duckdb + + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in observed_paths) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + result = connection.sql( + dedent( + f""" + SELECT + count(*)::BIGINT AS total_rows, + count(*) FILTER ( + WHERE metric = 'interface_qcov' + )::BIGINT AS interface_rows, + count(*) FILTER ( + WHERE query_system = target_system + )::BIGINT AS self_rows + FROM read_parquet([{paths_sql}]) + """ + ) + ).fetchone() + if result is None: + connection.close() + raise RuntimeError("failed to validate interface score shards") + total_rows, rows, self_rows = (int(value) for value in result) + expected_rows = sum(int(source["rows"]) for source in sources) + if total_rows != expected_rows or self_rows: + connection.close() + raise ValueError( + "invalid interface score rows: " + f"rows={total_rows}/{expected_rows}, self_rows={self_rows}" + ) + connection.sql( + dedent( + f""" + COPY ( + SELECT + query_system, + target_system, + iface1_qcov, + iface2_qcov, + similarity + FROM read_parquet([{paths_sql}]) + WHERE metric = 'interface_qcov' + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + else: + rows = 0 + pq.write_table( + pa.Table.from_pylist([], schema=schemas.INTERFACE_SIMILARITY_EXPORT_SCHEMA), + local_output, + compression="zstd", + ) + if not pq.read_schema(local_output).equals( + schemas.INTERFACE_SIMILARITY_EXPORT_SCHEMA + ): + local_output.unlink(missing_ok=True) + raise ValueError("compact interface score export has an unexpected schema") + if pq.ParquetFile(local_output).metadata.num_rows != rows: + local_output.unlink(missing_ok=True) + raise ValueError("compact interface score export row count changed") + if observed_paths: + sorted_output = scratch_dir / f"{output.name}.sorted.tmp" + sorted_output.unlink(missing_ok=True) + try: + _sort_interface_export( + local_output, + sorted_output, + columns=("query_system", "target_system", "similarity"), + ) + sorted_output.replace(local_output) + finally: + sorted_output.unlink(missing_ok=True) + output.parent.mkdir(exist_ok=True, parents=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + report = { + "status": "complete", + "metric": "interface_qcov", + "direction": "query_system_to_target_system", + "ordering": "query_target_similarity", + "interface_plan": _source_signature(data_dir / INTERFACE_SCORE_PLAN_RELATIVE), + "sources": sources, + "shard_count": len(sources), + "row_count": rows, + "query_interface_count": int(plan["query_interface_count"]), + "target_interface_count": int(plan["target_interface_count"]), + "output": _source_signature(output), + } + write_json_atomic(release_manifest, report) + half = _finalize_interface_half_similarity_scores( + data_dir, + sources=sources, + full_rows=rows, + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + return {**report, "half_row_count": half["row_count"]} + + +def export_ligand_similarity_scores_batch( + data_dir: Path, + *, + output_dir: Path, + batch_index: int | None = None, + batch_size: int | None = None, + shards: list[str] | None = None, + scratch_dir: Path, + threads: int = 4, + memory_limit: str = "16GB", +) -> dict[str, Any]: + """Export complete ligand-pair scores as resumable query shards.""" + if threads < 1: + raise ValueError("export threads must be positive") + if shards is None: + if batch_index is None or batch_size is None: + raise ValueError( + "batch index and size are required when shards are omitted" + ) + shards = _ligand_3d_shard_batch(data_dir, batch_index, batch_size) + elif batch_index is not None or batch_size is not None: + raise ValueError("pass explicit shards or a batch index and size, not both") + output_dir = output_dir.resolve() + output_dir.mkdir(exist_ok=True, parents=True) + scratch_dir.mkdir(exist_ok=True, parents=True) + import duckdb + + pair_keys = ", ".join( + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ) + expected_schema = schemas.LIGAND_SIMILARITY_EXPORT_SCHEMA + reports: list[dict[str, Any]] = [] + exported_rows = 0 + started = perf_counter() + for index, shard in enumerate(shards, start=1): + pair_path = ( + data_dir / "scores" / "ligand_pair_score_shards" / f"shard={shard}.parquet" + ) + shape_path = data_dir / "scores" / "ligand_3d_by_query" / f"{shard}.parquet" + if not pair_path.is_file() or not shape_path.is_file(): + raise FileNotFoundError( + f"missing ligand similarity input for shard {shard}: " + f"pairs={pair_path.is_file()} shape={shape_path.is_file()}" + ) + inputs = { + "pairs": _source_signature(pair_path), + "shape": _source_signature(shape_path), + } + output = output_dir / f"{shard}.parquet" + manifest = output.with_suffix(".json") + if output.is_file() and manifest.is_file(): + try: + payload = json.loads(manifest.read_text()) + stored_inputs = payload.get("inputs") + if ( + isinstance(stored_inputs, dict) + and all( + _same_file_signature(stored_inputs.get(name), signature) + for name, signature in inputs.items() + ) + and _same_file_signature( + payload.get("output"), _source_signature(output) + ) + and pq.read_schema(output).equals(expected_schema) + ): + if payload.get("inputs") != inputs or payload.get( + "output" + ) != _source_signature(output): + payload["inputs"] = inputs + payload["output"] = _source_signature(output) + write_json_atomic(manifest, payload) + reports.append(payload) + exported_rows += int(payload["rows"]) + LOG.info( + "ligand similarity export progress: " + f"shards={index}/{len(shards)} rows={exported_rows} " + f"elapsed_seconds={perf_counter() - started:.1f} cached=true" + ) + continue + except (OSError, TypeError, ValueError): + pass + + local_output = scratch_dir / output.name + local_output.unlink(missing_ok=True) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + duplicate = connection.sql( + f""" + SELECT query_system, query_ligand_id, target_system, target_ligand_id + FROM read_parquet('{pair_path.as_posix()}') + GROUP BY ALL + HAVING count(*) > 1 + LIMIT 1 + """ + ).fetchone() + if duplicate is not None: + connection.close() + raise ValueError( + f"ligand pair score shard contains duplicate public keys: {shard}" + ) + connection.sql( + f""" + COPY ( + SELECT + pairs.query_system, + pairs.query_ligand_id, + pairs.target_system, + pairs.target_ligand_id, + pairs.pocket_qcov, + pairs.pocket_fident_qcov, + pairs.pli_qcov, + round(shape.shape * 100)::TINYINT AS shape, + round(shape.color * 100)::TINYINT AS color, + round(shape.sucos_shape * 100)::TINYINT AS sucos_shape + FROM read_parquet('{pair_path.as_posix()}') AS pairs + LEFT JOIN read_parquet('{shape_path.as_posix()}') AS shape + USING ({pair_keys}) + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + connection.close() + if not pq.read_schema(local_output).equals(expected_schema): + local_output.unlink(missing_ok=True) + raise ValueError( + f"ligand similarity export shard has an unexpected schema: {shard}" + ) + expected_rows = pq.ParquetFile(pair_path).metadata.num_rows + actual_rows = pq.ParquetFile(local_output).metadata.num_rows + if actual_rows != expected_rows: + local_output.unlink(missing_ok=True) + raise ValueError( + "ligand shape join changed the number of pair rows for shard " + f"{shard}: {actual_rows} != {expected_rows}" + ) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + metadata = pq.ParquetFile(output).metadata + payload = { + "status": "complete", + "shard": shard, + "inputs": inputs, + "output": _source_signature(output), + "rows": int(metadata.num_rows), + } + write_json_atomic(manifest, payload) + reports.append(payload) + exported_rows += int(payload["rows"]) + elapsed = perf_counter() - started + LOG.info( + "ligand similarity export progress: " + f"shards={index}/{len(shards)} rows={exported_rows} " + f"elapsed_seconds={elapsed:.1f}" + ) + return { + "status": "complete", + "selected_count": len(shards), + "row_count": exported_rows, + "outputs": [str(output_dir / f"{shard}.parquet") for shard in shards], + } + + +def finalize_ligand_similarity_scores( + data_dir: Path, + *, + source_dir: Path, + output: Path, + scratch_dir: Path, + threads: int = 8, + memory_limit: str = "32GB", +) -> dict[str, Any]: + """Validate ligand similarity shards and publish one release Parquet.""" + if threads < 1: + raise ValueError("export threads must be positive") + source_dir = source_dir.resolve() + output = output.resolve() + if output.parent == source_dir or output.is_relative_to(source_dir): + raise ValueError( + "final ligand similarity table must be outside its shard directory" + ) + expected_shards = sorted( + {pdb_id[1:3] for pdb_id in published_scoring_query_ids(data_dir)} + ) + paths = sorted(source_dir.glob("*.parquet")) + observed_shards = [path.stem for path in paths] + if observed_shards != expected_shards: + raise ValueError( + "ligand similarity shards are incomplete: " + f"missing={sorted(set(expected_shards) - set(observed_shards))[:10]}, " + f"extra={sorted(set(observed_shards) - set(expected_shards))[:10]}" + ) + + sources: list[dict[str, Any]] = [] + for index, path in enumerate(paths, start=1): + manifest = path.with_suffix(".json") + try: + payload = json.loads(manifest.read_text()) + except (OSError, TypeError, ValueError) as exc: + raise ValueError(f"invalid ligand similarity manifest: {manifest}") from exc + shard = path.stem + pair_path = ( + data_dir / "scores" / "ligand_pair_score_shards" / f"shard={shard}.parquet" + ) + shape_path = data_dir / "scores" / "ligand_3d_by_query" / f"{shard}.parquet" + expected_inputs = { + "pairs": _source_signature(pair_path), + "shape": _source_signature(shape_path), + } + if ( + payload.get("shard") != shard + or payload.get("inputs") != expected_inputs + or payload.get("output") != _source_signature(path) + ): + raise ValueError(f"stale ligand similarity shard: {path}") + if not pq.read_schema(path).equals(schemas.LIGAND_SIMILARITY_EXPORT_SCHEMA): + raise ValueError(f"invalid ligand similarity shard schema: {path}") + sources.append( + { + "shard": shard, + **_source_signature(path), + "rows": int(payload["rows"]), + } + ) + if index % 100 == 0 or index == len(paths): + LOG.info( + "ligand similarity finalization validation progress: " + f"shards={index}/{len(paths)}" + ) + + annotation_path = data_dir / "index/annotation_table.parquet" + if not annotation_path.is_file(): + raise FileNotFoundError(annotation_path) + annotation_signature = _source_signature(annotation_path) + + release_manifest = output.with_suffix(output.suffix + ".json") + if output.is_file() and release_manifest.is_file(): + try: + existing = cast(dict[str, Any], json.loads(release_manifest.read_text())) + if ( + existing.get("sources") == sources + and existing.get("annotation") == annotation_signature + and existing.get("output") == _source_signature(output) + ): + return existing + except (OSError, TypeError, ValueError): + pass + + scratch_dir.mkdir(exist_ok=True, parents=True) + local_output = scratch_dir / output.name + local_output.unlink(missing_ok=True) + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in paths) + import duckdb + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + connection.sql(f"SET memory_limit='{memory_limit}'") + connection.sql("SET preserve_insertion_order=false") + existing_self_result = connection.sql( + f""" + SELECT count(*) + FROM read_parquet([{paths_sql}]) + WHERE query_system = target_system + AND query_ligand_id = target_ligand_id + """ + ).fetchone() + if existing_self_result is None: + connection.close() + raise RuntimeError("failed to count existing ligand similarity self rows") + existing_self_rows = int(existing_self_result[0]) + self_result = connection.sql( + f""" + SELECT count(*) + FROM ( + SELECT DISTINCT system_id, ligand_id + FROM read_parquet('{annotation_path.as_posix()}') + WHERE system_type = 'holo' + AND coalesce(ligand_is_proper, false) + ) + """ + ).fetchone() + if self_result is None: + connection.close() + raise RuntimeError("failed to count expected ligand similarity self rows") + self_rows = int(self_result[0]) + LOG.info( + "ligand similarity finalization: concatenating " + f"shards={len(paths)} rows={sum(int(source['rows']) for source in sources)}" + ) + connection.sql( + f""" + COPY ( + WITH computed AS ( + SELECT * + FROM read_parquet([{paths_sql}]) + WHERE query_system != target_system + OR query_ligand_id != target_ligand_id + ), self_rows AS ( + SELECT DISTINCT + system_id AS query_system, + ligand_id AS query_ligand_id, + system_id AS target_system, + ligand_id AS target_ligand_id, + 100::TINYINT AS pocket_qcov, + 100::TINYINT AS pocket_fident_qcov, + 100::TINYINT AS pli_qcov, + CASE + WHEN coalesce(ligand_is_shape_comparable, false) + THEN 100::TINYINT + ELSE NULL::TINYINT + END AS shape, + CASE + WHEN coalesce(ligand_is_shape_comparable, false) + THEN 100::TINYINT + ELSE NULL::TINYINT + END AS color, + CASE + WHEN coalesce(ligand_is_shape_comparable, false) + THEN 100::TINYINT + ELSE NULL::TINYINT + END AS sucos_shape + FROM read_parquet('{annotation_path.as_posix()}') + WHERE system_type = 'holo' + AND coalesce(ligand_is_proper, false) + ) + SELECT * FROM computed + UNION ALL + SELECT * FROM self_rows + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + connection.close() + metadata = pq.ParquetFile(local_output).metadata + expected_rows = ( + sum(int(source["rows"]) for source in sources) - existing_self_rows + self_rows + ) + if metadata.num_rows != expected_rows: + local_output.unlink(missing_ok=True) + raise ValueError( + "final ligand similarity table has " + f"{metadata.num_rows} rows; expected {expected_rows}" + ) + if not pq.read_schema(local_output).equals(schemas.LIGAND_SIMILARITY_EXPORT_SCHEMA): + local_output.unlink(missing_ok=True) + raise ValueError("final ligand similarity table has an unexpected schema") + output.parent.mkdir(exist_ok=True, parents=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + report = { + "status": "complete", + "metrics": [ + "pocket_qcov", + "pocket_fident_qcov", + "pli_qcov", + "shape", + "color", + "sucos_shape", + ], + "sources": sources, + "annotation": annotation_signature, + "self_row_count": self_rows, + "row_count": expected_rows, + "output": _source_signature(output), + } + write_json_atomic(release_manifest, report) + return report + + +def _add_cluster_entity_argument(command: argparse.ArgumentParser) -> None: + command.add_argument( + "--entity-type", + choices=["ligand", "interface"], + default="ligand", + ) + + +def _add_cluster_arguments(command: argparse.ArgumentParser) -> None: + _add_cluster_entity_argument(command) + command.add_argument( + "--metric", + action="append", + dest="metrics", + help="cluster only this metric; repeat to select multiple metrics", + ) + command.add_argument( + "--threshold", + action="append", + type=int, + dest="thresholds", + help="cluster at this 0-100 threshold; repeat to select multiple values", + ) + + +def _parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser(description=__doc__) + subparsers = parser.add_subparsers(dest="command", required=True) + plan = subparsers.add_parser("plan") + plan.add_argument("data_dir", type=Path) + plan.add_argument("--max-seqs", type=int, default=10_000) + plan.add_argument("--pdb-id", action="append", default=[]) + plan.add_argument("--two-char-code", action="append", default=[]) + apo_plan = subparsers.add_parser("plan-linked-apo") + apo_plan.add_argument("data_dir", type=Path) + apo_plan.add_argument("--max-seqs", type=int, default=10_000) + apo_plan.add_argument("--pdb-id", action="append", default=[]) + apo_plan.add_argument("--two-char-code", action="append", default=[]) + + databases = subparsers.add_parser("create-dbs") + databases.add_argument("data_dir", type=Path) + databases.add_argument("--cif-root", type=Path, required=True) + databases.add_argument("--seqres-path", type=Path, required=True) + databases.add_argument("--threads", type=int, default=1) + databases.add_argument("--scratch-dir", type=Path) + databases.add_argument("--force", action="store_true") + + sub_dbs = subparsers.add_parser("make-sub-dbs") + sub_dbs.add_argument("data_dir", type=Path) + sub_dbs.add_argument("--threads", type=int, default=1) + sub_dbs.add_argument("--scratch-dir", type=Path, required=True) + sub_dbs.add_argument( + "--search-db", + action="append", + dest="search_dbs", + choices=["holo", "apo", "pred"], + help="database subset to build; repeat to build more than one", + ) + scoring_inputs = subparsers.add_parser( + "prepare-scoring-inputs", + help="build pocket/interface representatives and chain mappings from entry tables", + ) + scoring_inputs.add_argument("data_dir", type=Path) + scoring_inputs.add_argument("--threads", type=int, default=4) + scoring_inputs.add_argument("--memory-limit", default="8GB") + scoring_inputs.add_argument("--scratch-dir", type=Path) + scoring_inputs.add_argument("--force", action="store_true") + + lookup_refresh = subparsers.add_parser("refresh-alignment-lookup") + lookup_refresh.add_argument("data_dir", type=Path) + lookup_refresh.add_argument("--threads", type=int, default=1) + lookup_refresh.add_argument("--scratch-dir", type=Path, required=True) + + score_plan = subparsers.add_parser("plan-score-batches") + score_plan.add_argument("data_dir", type=Path) + score_plan.add_argument("--batch-size", type=int, default=50) + score_plan.add_argument("--threads", type=int, default=4) + score_plan.add_argument("--scratch-dir", type=Path, required=True) + score_plan.add_argument("--max-query-protein-chains", type=int, default=30) + score_plan.add_argument("--max-query-proper-ligand-chains", type=int, default=30) + score_plan.add_argument("--reuse-mapped-alignments", action="store_true") + + ligand_3d_plan = subparsers.add_parser("plan-ligand-3d") + ligand_3d_plan.add_argument("data_dir", type=Path) + ligand_3d_plan.add_argument("--batch-size", type=int, default=30_000) + ligand_3d_plan.add_argument("--threads", type=int, default=4) + ligand_3d_plan.add_argument("--scratch-dir", type=Path, required=True) + ligand_3d_plan.add_argument("--memory-limit", default="8GB") + + ligand_3d_retry_plan = subparsers.add_parser("plan-ligand-3d-retries") + ligand_3d_retry_plan.add_argument("data_dir", type=Path) + ligand_3d_retry_plan.add_argument("--batch-size", type=int, default=500) + interface_plan = subparsers.add_parser("plan-interface-scores") + interface_plan.add_argument("data_dir", type=Path) + interface_plan.add_argument("--batch-size", type=int, default=1) + interface_repair_plan = subparsers.add_parser("plan-interface-score-repair") + interface_repair_plan.add_argument("data_dir", type=Path) + interface_repair_plan.add_argument("--batch-size", type=int, default=25) + interface_repair_plan.add_argument("--query-manifest", type=Path) + ligand_pocket_plan = subparsers.add_parser("plan-ligand-pocket-scores") + ligand_pocket_plan.add_argument("data_dir", type=Path) + ligand_pocket_plan.add_argument("--threads", type=int, default=4) + ligand_pocket_plan.add_argument("--scratch-dir", type=Path, required=True) + ligand_pocket_plan.add_argument("--memory-limit", default="32GB") + ligand_pocket_plan.add_argument("--max-query-protein-chains", type=int, default=30) + ligand_pocket_plan.add_argument( + "--max-query-proper-ligand-chains", type=int, default=30 + ) + repair_plan = subparsers.add_parser("plan-score-repair") + repair_plan.add_argument("data_dir", type=Path) + repair_plan.add_argument("--affected-manifest", type=Path, required=True) + repair_plan.add_argument("--additional-full-query-manifest", type=Path) + repair_plan.add_argument("--output", type=Path) + repair_plan.add_argument("--batch-size", type=int, default=10) + repair_plan.add_argument("--target-batch-size", type=int, default=100) + repair_plan.add_argument("--threads", type=int, default=4) + repair_plan.add_argument("--scratch-dir", type=Path) + repair_plan.add_argument("--memory-limit", default="32GB") + bounded_repair_plan = subparsers.add_parser("plan-bounded-score-repair") + bounded_repair_plan.add_argument("data_dir", type=Path) + bounded_repair_plan.add_argument("--pdb-manifest", type=Path, required=True) + bounded_repair_plan.add_argument("--batch-size", type=int, default=10) + bounded_repair_plan.add_argument("--threads", type=int, default=4) + bounded_repair_plan.add_argument("--scratch-dir", type=Path) + bounded_repair_plan.add_argument("--memory-limit", default="32GB") + repair_ligand_plan = subparsers.add_parser("plan-score-repair-ligand-3d") + repair_ligand_plan.add_argument("data_dir", type=Path) + repair_ligand_plan.add_argument("--repair-manifest", type=Path, required=True) + repair_ligand_plan.add_argument("--batch-size", type=int, default=30_000) + repair_ligand_plan.add_argument("--threads", type=int, default=4) + repair_ligand_plan.add_argument("--scratch-dir", type=Path, required=True) + repair_ligand_plan.add_argument("--memory-limit", default="8GB") + repair_finalizer = subparsers.add_parser("finalize-score-repair-queries") + repair_finalizer.add_argument("data_dir", type=Path) + repair_finalizer.add_argument("--repair-manifest", type=Path, required=True) + repair_finalizer.add_argument("--max-new-drops", type=int, required=True) + cluster_plan = subparsers.add_parser("plan-clusters") + cluster_plan.add_argument("data_dir", type=Path) + cluster_plan.add_argument("--source-batch-size", type=int, default=20) + cluster_plan.add_argument("--cover-batch-size", type=int, default=1) + cluster_plan.add_argument( + "--symmetric-bucket-count", + type=int, + default=clusters.SYMMETRIC_EDGE_BUCKET_COUNT, + ) + _add_cluster_arguments(cluster_plan) + + cluster_stats = subparsers.add_parser("cluster-stats") + cluster_stats.add_argument("data_dir", type=Path) + _add_cluster_arguments(cluster_stats) + index_finalizer = subparsers.add_parser("finalize-index") + index_finalizer.add_argument("data_dir", type=Path) + dropped_queries = subparsers.add_parser("drop-score-queries") + dropped_queries.add_argument("data_dir", type=Path) + dropped_queries.add_argument("--pdb-manifest", type=Path, required=True) + + for name in [ + "search", + "map", + "pack-ligands", + "score", + "score-pdbs", + "repair-score-pdbs", + "repair-score-target-remainders", + "repair-pack-ligands", + "repair-candidates", + "repair-ligand-3d", + "repair-merge-ligand-3d", + "repair-score-shards", + "repair-ligand-similarity-shards", + "collate-ligand-3d-candidates", + "score-ligand-3d", + "score-ligand-3d-retry", + "collate-ligand-3d", + "merge-ligand-3d", + "export-ligand-similarity-shards", + "score-ligand-pocket-shards", + "materialize-ligand-3d-candidates", + "score-interface-shards", + "score-interface-repair-batches", + "collate-alignments", + "collate-score-partitions", + "symmetric-edge-fragments", + "symmetric-edge-shards", + "component-reductions", + "set-covers", + "directed-covers", + ]: + command = subparsers.add_parser(name) + command.add_argument("data_dir", type=Path) + command.add_argument("--batch-index", type=int, required=True) + command.add_argument("--batch-size", type=int, required=True) + command.add_argument("--threads", type=int, default=1) + command.add_argument("--scratch-dir", type=Path, required=True) + command.add_argument("--force", action="store_true") + if name == "score-pdbs": + command.add_argument("--pdb-manifest", type=Path, required=True) + if name.startswith("repair-"): + command.add_argument("--repair-manifest", type=Path, required=True) + if name == "search": + command.add_argument( + "--alignment-type", + action="append", + choices=["foldseek", "mmseqs"], + required=True, + ) + if name in {"search", "map", "score", "score-pdbs"}: + command.add_argument( + "--search-db", + choices=["holo", "apo", "pred"], + default="holo", + ) + if name in {"component-reductions", "set-covers", "directed-covers"}: + _add_cluster_arguments(command) + elif name in {"symmetric-edge-fragments", "symmetric-edge-shards"}: + _add_cluster_entity_argument(command) + if name in { + "export-ligand-similarity-shards", + "repair-ligand-similarity-shards", + }: + command.add_argument("--output-dir", type=Path, required=True) + command.add_argument("--memory-limit", default="16GB") + if name in { + "score-interface-shards", + "score-interface-repair-batches", + "score-ligand-pocket-shards", + "materialize-ligand-3d-candidates", + }: + command.add_argument("--memory-limit", default="32GB") + if name in {"score-interface-shards", "score-interface-repair-batches"}: + command.add_argument("--side-coverage-buckets", type=int, default=32) + command.add_argument("--assignment-target-buckets", type=int, default=1) + if name == "score-interface-repair-batches": + command.add_argument("--repair-batches-per-task", type=int, default=1) + if name == "score-ligand-pocket-shards": + command.add_argument( + "--shard", + action="append", + dest="shards", + default=[], + help="score this exact shard; repeat to select multiple shards", + ) + + finalizer = subparsers.add_parser("finalize-alignments") + finalizer.add_argument("data_dir", type=Path) + ligand_finalizer = subparsers.add_parser("finalize-ligands") + ligand_finalizer.add_argument("data_dir", type=Path) + score_finalizer = subparsers.add_parser("finalize-scores") + score_finalizer.add_argument("data_dir", type=Path) + repair_score_finalizer = subparsers.add_parser("validate-score-repair") + repair_score_finalizer.add_argument("data_dir", type=Path) + repair_score_finalizer.add_argument("--repair-manifest", type=Path, required=True) + retry_finalizer = subparsers.add_parser("finalize-ligand-3d-retries") + retry_finalizer.add_argument("data_dir", type=Path) + ligand_similarity_finalizer = subparsers.add_parser( + "finalize-ligand-similarity-scores" + ) + ligand_similarity_finalizer.add_argument("data_dir", type=Path) + ligand_similarity_finalizer.add_argument("--source-dir", type=Path, required=True) + ligand_similarity_finalizer.add_argument("--output", type=Path, required=True) + ligand_similarity_finalizer.add_argument("--scratch-dir", type=Path, required=True) + ligand_similarity_finalizer.add_argument("--threads", type=int, default=8) + ligand_similarity_finalizer.add_argument("--memory-limit", default="32GB") + interface_finalizer = subparsers.add_parser("finalize-interface-scores") + interface_finalizer.add_argument("data_dir", type=Path) + interface_finalizer.add_argument("--output", type=Path) + interface_finalizer.add_argument("--scratch-dir", type=Path, required=True) + interface_finalizer.add_argument("--threads", type=int, default=8) + interface_finalizer.add_argument("--memory-limit", default="32GB") + interface_half_finalizer = subparsers.add_parser("finalize-interface-half-scores") + interface_half_finalizer.add_argument("data_dir", type=Path) + interface_half_finalizer.add_argument("--scratch-dir", type=Path, required=True) + interface_half_finalizer.add_argument("--threads", type=int, default=8) + interface_half_finalizer.add_argument("--memory-limit", default="32GB") + interface_repair_finalizer = subparsers.add_parser( + "finalize-interface-score-repair" + ) + interface_repair_finalizer.add_argument("data_dir", type=Path) + interface_repair_finalizer.add_argument("--scratch-dir", type=Path, required=True) + interface_repair_finalizer.add_argument("--threads", type=int, default=8) + interface_repair_finalizer.add_argument("--memory-limit", default="32GB") + component_merger = subparsers.add_parser("merge-components") + component_merger.add_argument("data_dir", type=Path) + _add_cluster_arguments(component_merger) + return parser + + +def main() -> None: + args = _parser().parse_args() + data_dir = args.data_dir.resolve() + if args.command == "plan": + result = plan_protein_scoring( + data_dir, + pdb_ids=args.pdb_id, + two_char_codes=args.two_char_code, + max_seqs=args.max_seqs, + ) + elif args.command == "plan-linked-apo": + result = plan_linked_apo_scoring( + data_dir, + pdb_ids=args.pdb_id, + two_char_codes=args.two_char_code, + max_seqs=args.max_seqs, + ) + elif args.command == "create-dbs": + foldseek_input = make_foldseek_input_manifest( + data_dir, + args.cif_root.resolve(), + ) + tasks.make_dbs( + data_dir=data_dir, + sub_databases=["holo"], + cpu=args.threads, + cif_root=foldseek_input, + seqres_path=args.seqres_path.resolve(), + create=True, + index=False, + force_update=args.force, + build_dir=( + args.scratch_dir.resolve() if args.scratch_dir is not None else None + ), + ) + result = {"status": "complete"} + elif args.command == "make-sub-dbs": + tasks.make_sub_dbs( + data_dir=data_dir, + sub_databases=args.search_dbs or ["holo", "monomer"], + cpu=args.threads, + scratch_dir=args.scratch_dir.resolve(), + ) + result = {"status": "complete"} + elif args.command == "prepare-scoring-inputs": + lookup = tasks.make_alignment_chain_lookup( + data_dir=data_dir, + scratch_dir=args.scratch_dir.resolve() if args.scratch_dir else None, + threads=args.threads, + memory_limit=args.memory_limit, + force_update=args.force, + ) + result = {"status": "complete", "alignment_chain_lookup": str(lookup)} + elif args.command == "refresh-alignment-lookup": + lookup = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + before = _source_signature(lookup) if lookup.is_file() else None + tasks.make_alignment_chain_lookup( + data_dir=data_dir, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + force_update=True, + ) + after = _source_signature(lookup) + if before is not None and after != before: + raise RuntimeError( + "alignment-chain lookup content changed; mapped alignment shards " + "must be regenerated before score repair" + ) + result = {"status": "complete", "lookup_unchanged": before == after} + elif args.command == "plan-score-batches": + result = plan_score_batches( + data_dir, + batch_size=args.batch_size, + threads=args.threads, + scratch_dir=args.scratch_dir.resolve(), + max_query_protein_chains=args.max_query_protein_chains, + max_query_proper_ligand_chains=(args.max_query_proper_ligand_chains), + reuse_mapped_alignments=args.reuse_mapped_alignments, + ) + elif args.command == "plan-ligand-3d": + result = plan_ligand_3d_batches( + data_dir, + batch_size=args.batch_size, + threads=args.threads, + scratch_dir=args.scratch_dir.resolve(), + memory_limit=args.memory_limit, + ) + elif args.command == "plan-ligand-3d-retries": + result = plan_ligand_3d_retries(data_dir, batch_size=args.batch_size) + elif args.command == "plan-interface-scores": + result = plan_interface_scoring(data_dir, batch_size=args.batch_size) + elif args.command == "plan-interface-score-repair": + result = plan_interface_score_repair( + data_dir, + batch_size=args.batch_size, + query_manifest=( + args.query_manifest.resolve() + if args.query_manifest is not None + else None + ), + ) + elif args.command == "plan-ligand-pocket-scores": + result = plan_ligand_pocket_scoring( + data_dir, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + max_query_protein_chains=args.max_query_protein_chains, + max_query_proper_ligand_chains=(args.max_query_proper_ligand_chains), + ) + elif args.command == "plan-score-repair": + result = plan_score_repair( + data_dir, + affected_manifest=args.affected_manifest.resolve(), + additional_full_query_manifest=( + args.additional_full_query_manifest.resolve() + if args.additional_full_query_manifest is not None + else None + ), + output_path=args.output.resolve() if args.output is not None else None, + batch_size=args.batch_size, + target_batch_size=args.target_batch_size, + threads=args.threads, + scratch_dir=( + args.scratch_dir.resolve() if args.scratch_dir is not None else None + ), + memory_limit=args.memory_limit, + ) + elif args.command == "plan-bounded-score-repair": + result = plan_bounded_score_repair( + data_dir, + pdb_manifest=args.pdb_manifest.resolve(), + batch_size=args.batch_size, + threads=args.threads, + scratch_dir=( + args.scratch_dir.resolve() if args.scratch_dir is not None else None + ), + memory_limit=args.memory_limit, + ) + elif args.command == "plan-score-repair-ligand-3d": + result = plan_score_repair_ligand_3d( + data_dir, + repair_manifest=args.repair_manifest.resolve(), + batch_size=args.batch_size, + threads=args.threads, + scratch_dir=args.scratch_dir.resolve(), + memory_limit=args.memory_limit, + ) + elif args.command == "finalize-score-repair-queries": + result = finalize_score_repair_queries( + data_dir, + repair_manifest=args.repair_manifest.resolve(), + max_new_drops=args.max_new_drops, + ) + elif args.command == "plan-clusters": + result = plan_clustering( + data_dir, + metrics=args.metrics, + thresholds=args.thresholds, + source_batch_size=args.source_batch_size, + cover_batch_size=args.cover_batch_size, + symmetric_bucket_count=args.symmetric_bucket_count, + entity_type=args.entity_type, + ) + elif args.command == "cluster-stats": + result = summarize_clustering_artifacts( + data_dir, + metrics=args.metrics, + thresholds=args.thresholds, + entity_type=args.entity_type, + ) + elif args.command == "finalize-index": + tasks.finalize_index(data_dir=data_dir) + result = {"status": "complete"} + elif args.command == "drop-score-queries": + result = record_dropped_queries( + data_dir, + score_query_manifest=args.pdb_manifest.resolve(), + ) + elif args.command == "finalize-alignments": + result = finalize_alignment_artifacts(data_dir) + elif args.command == "finalize-ligands": + result = finalize_ligand_archives(data_dir) + elif args.command == "finalize-scores": + result = finalize_ligand_3d_artifacts(data_dir) + elif args.command == "validate-score-repair": + result = finalize_score_repair_artifacts( + data_dir, + repair_manifest=args.repair_manifest.resolve(), + ) + elif args.command == "finalize-ligand-3d-retries": + result = finalize_ligand_3d_retries(data_dir) + elif args.command == "finalize-ligand-similarity-scores": + result = finalize_ligand_similarity_scores( + data_dir, + source_dir=args.source_dir, + output=args.output, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + ) + elif args.command == "finalize-interface-scores": + result = finalize_interface_similarity_scores( + data_dir, + output=args.output.resolve() if args.output is not None else None, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + ) + elif args.command == "finalize-interface-half-scores": + result = finalize_interface_half_similarity_scores( + data_dir, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + ) + elif args.command == "finalize-interface-score-repair": + result = finalize_interface_score_repair( + data_dir, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + ) + elif args.command == "score-interface-shards": + shards = _interface_score_shard_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + result = score_interface_qcov_shards( + data_dir, + shards=shards, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + side_coverage_bucket_count=args.side_coverage_buckets, + assignment_target_bucket_count=args.assignment_target_buckets, + force_update=args.force, + ) + elif args.command == "score-interface-repair-batches": + batch_indexes = _interface_score_repair_task_batches( + data_dir, + task_index=args.batch_index, + batches_per_task=args.repair_batches_per_task, + ) + reports = [] + for repair_index, repair_batch_index in enumerate(batch_indexes, start=1): + reports.append( + score_interface_qcov_repair_batch( + data_dir, + batch_index=repair_batch_index, + batch_size=args.batch_size, + scratch_dir=args.scratch_dir.resolve() + / f"batch-{repair_batch_index:05d}", + threads=args.threads, + memory_limit=args.memory_limit, + side_coverage_bucket_count=args.side_coverage_buckets, + assignment_target_bucket_count=args.assignment_target_buckets, + force_update=args.force, + ) + ) + LOG.info( + "interface repair scheduler-task progress: batches=%d/%d " + "batch_index=%d", + repair_index, + len(batch_indexes), + repair_batch_index, + ) + result = { + "status": "complete", + "task_index": args.batch_index, + "batch_indexes": batch_indexes, + "row_count": sum(int(report.get("row_count", 0)) for report in reports), + } + elif args.command == "score-ligand-pocket-shards": + shards = args.shards or _ligand_pocket_score_shard_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + result = score_ligand_pocket_qcov_shards( + data_dir, + shards=shards, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + force_update=args.force, + ) + elif args.command == "materialize-ligand-3d-candidates": + shards = _ligand_pocket_score_shard_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + result = materialize_ligand_3d_pair_candidates( + data_dir, + shards=shards, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + force_update=args.force, + ) + elif args.command in { + "export-ligand-similarity-shards", + "repair-ligand-similarity-shards", + }: + explicit_shards = None + batch_index = args.batch_index + batch_size = args.batch_size + if args.command == "repair-ligand-similarity-shards": + explicit_shards = _score_repair_shard_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + batch_index = None + batch_size = None + result = export_ligand_similarity_scores_batch( + data_dir, + output_dir=args.output_dir, + batch_index=batch_index, + batch_size=batch_size, + shards=explicit_shards, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + memory_limit=args.memory_limit, + ) + elif args.command == "symmetric-edge-fragments": + batches = _symmetric_fragment_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + entity_type=args.entity_type, + ) + tasks.make_symmetric_edge_fragments( + data_dir=data_dir, + batches=batches, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + force_update=args.force, + entity_type=args.entity_type, + ) + result = { + "status": "complete", + "batch_keys": [batch["key"] for batch in batches], + } + elif args.command == "symmetric-edge-shards": + metric_buckets = _symmetric_edge_shard_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + entity_type=args.entity_type, + ) + tasks.make_symmetric_edge_shards( + data_dir=data_dir, + metric_buckets=metric_buckets, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + force_update=args.force, + entity_type=args.entity_type, + ) + result = { + "status": "complete", + "metric_buckets": metric_buckets, + } + elif args.command == "component-reductions": + metrics, thresholds = _cluster_parameters( + metrics=args.metrics, + thresholds=args.thresholds, + entity_type=args.entity_type, + ) + sources = _component_source_batch( + data_dir, + metrics=metrics, + batch_index=args.batch_index, + batch_size=args.batch_size, + entity_type=args.entity_type, + ) + tasks.make_component_reductions( + data_dir=data_dir, + source_paths=sources, + metrics=metrics, + thresholds=thresholds, + scratch_dir=args.scratch_dir.resolve(), + force_update=args.force, + metric_workers=args.threads, + entity_type=args.entity_type, + ) + result = {"status": "complete", "sources": sources} + elif args.command == "merge-components": + metrics, thresholds = _cluster_parameters( + metrics=args.metrics, + thresholds=args.thresholds, + entity_type=args.entity_type, + ) + tasks.merge_component_reductions( + data_dir=data_dir, + metrics=metrics, + thresholds=thresholds, + entity_type=args.entity_type, + ) + result = {"status": "complete", "metrics": metrics} + elif args.command in {"set-covers", "directed-covers"}: + metrics, thresholds = _cluster_parameters( + metrics=args.metrics, + thresholds=args.thresholds, + entity_type=args.entity_type, + ) + if args.command == "set-covers": + metrics = [ + metric + for metric in metrics + if args.entity_type == "ligand" and is_chemical_cluster_metric(metric) + ] + else: + metrics = [ + metric for metric in metrics if not is_chemical_cluster_metric(metric) + ] + if args.command == "set-covers": + work = _cover_batch( + metrics=metrics, + thresholds=thresholds, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + for metric_threshold in work: + tasks.make_set_covers( + data_dir=data_dir, + metric_threshold=[metric_threshold], + skip_existing_clusters=not args.force, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + entity_type=args.entity_type, + ) + else: + work = _directed_cover_batch( + metrics=metrics, + thresholds=thresholds, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + tasks.make_directed_set_covers( + data_dir=data_dir, + metric_threshold=work, + skip_existing=not args.force, + scratch_dir=args.scratch_dir.resolve(), + threads=args.threads, + entity_type=args.entity_type, + ) + result = {"status": "complete", "metric_thresholds": work} + elif args.command == "pack-ligands": + shards = _entry_shard_batch(data_dir, args.batch_index, args.batch_size) + tasks.make_canonical_ligand_archives( + data_dir=data_dir, + two_char_codes=shards, + scratch_dir=args.scratch_dir.resolve(), + ) + result = {"status": "complete", "shards": shards} + else: + search_db = str(getattr(args, "search_db", "holo")) + plan = ( + _load_linked_apo_plan(data_dir) + if search_db == "apo" + else _load_plan(data_dir) + ) + cfg = _scoring_config_from_plan( + data_dir, + plan, + sub_databases=[search_db], + ) + scratch_dir = args.scratch_dir.resolve() + scratch_dir.mkdir(exist_ok=True, parents=True) + if args.command == "collate-alignments": + shards = _shard_batch(data_dir, args.batch_index, args.batch_size) + for shard in shards: + tasks.collate_alignments( + data_dir=data_dir, + partition=[shard], + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = {"status": "complete", "shards": shards} + elif args.command == "repair-candidates": + repair_frame = pd.read_parquet( + args.repair_manifest.resolve(), columns=["pdb_id"] + ) + replacement_query_ids = set(repair_frame["pdb_id"].dropna().astype(str)) + shards = _score_repair_shard_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + outputs = tasks.collate_ligand_3d_candidates( + data_dir=data_dir, + shards=shards, + scratch_dir=scratch_dir, + threads=args.threads, + replacement_query_ids=replacement_query_ids, + source_query_ids=replacement_query_ids.intersection( + published_scoring_query_ids(data_dir) + ), + ) + result = { + "status": "complete", + "shards": shards, + "output_count": len(outputs), + } + elif args.command == "repair-pack-ligands": + shards = _score_repair_shard_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + tasks.make_canonical_ligand_archives( + data_dir=data_dir, + two_char_codes=shards, + scratch_dir=scratch_dir, + ) + result = {"status": "complete", "shards": shards} + elif args.command == "repair-score-shards": + replacement_query_ids = set( + pd.read_parquet(args.repair_manifest.resolve(), columns=["pdb_id"])[ + "pdb_id" + ] + .dropna() + .astype(str) + ) + shards = _score_repair_shard_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + outputs = tasks.merge_ligand_3d_scores( + data_dir=data_dir, + shards=shards, + scorer_cfg=cfg.scorer, + force_update=True, + scratch_dir=scratch_dir, + threads=args.threads, + reuse_cached_pairs=True, + replacement_query_ids=replacement_query_ids, + ) + result = { + "status": "complete", + "shards": shards, + "output_count": len(outputs), + } + elif args.command == "repair-merge-ligand-3d": + shards = _score_repair_shard_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + result = merge_score_repair_ligand_3d( + data_dir, + shards=shards, + scratch_dir=scratch_dir, + threads=args.threads, + ) + elif args.command == "repair-ligand-3d": + pairs = _score_repair_ligand_3d_batch( + data_dir, + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + output = None + if not pairs.empty: + output = tasks.make_ligand_3d_scores( + data_dir=data_dir, + pairs=pairs, + batch_index=args.batch_index, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + threads=args.threads, + output_path=( + data_dir + / "scores/ligand_3d_pair_repairs" + / f"{args.batch_index}.parquet" + ), + ) + result = { + "status": "complete", + "pair_count": len(pairs), + "output": str(output) if output is not None else None, + } + elif args.command == "collate-score-partitions": + partitions = _score_partition_batch(args.batch_index, args.batch_size) + for partition in partitions: + tasks.collate_partitions( + data_dir=data_dir, + partition=[partition], + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = {"status": "complete", "partitions": partitions} + elif args.command == "collate-ligand-3d-candidates": + shards = _score_shard_batch(data_dir, args.batch_index, args.batch_size) + outputs = tasks.collate_ligand_3d_candidates( + data_dir=data_dir, + shards=shards, + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = { + "status": "complete", + "shards": shards, + "output_count": len(outputs), + } + elif args.command == "map": + shards = _shard_batch( + data_dir, + args.batch_index, + args.batch_size, + search_db=search_db, + ) + mapped_search_databases = ( + ["apo", "interface_apo"] if search_db == "apo" else [search_db] + ) + for mapped_search_db in mapped_search_databases: + tasks.map_batch_alignments( + data_dir=data_dir, + shards=shards, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + search_db=mapped_search_db, + ) + result = { + "status": "complete", + "search_db": search_db, + "shards": shards, + } + elif args.command == "score-ligand-3d": + pairs = _ligand_3d_batch(data_dir, args.batch_index, args.batch_size) + output = tasks.make_ligand_3d_scores( + data_dir=data_dir, + pairs=pairs, + batch_index=args.batch_index, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = { + "status": "complete", + "pair_count": len(pairs), + "output": str(output), + } + elif args.command == "score-ligand-3d-retry": + pairs = _ligand_3d_retry_batch(data_dir, args.batch_index, args.batch_size) + output = tasks.make_ligand_3d_scores( + data_dir=data_dir, + pairs=pairs, + batch_index=args.batch_index, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + threads=args.threads, + output_path=( + data_dir + / "scores" + / "ligand_3d_pair_retries" + / f"{args.batch_index}.parquet" + ), + ) + result = { + "status": "complete", + "pair_count": len(pairs), + "output": str(output), + } + elif args.command == "collate-ligand-3d": + shards = _ligand_3d_shard_batch(data_dir, args.batch_index, args.batch_size) + outputs = tasks.collate_ligand_3d_scores( + data_dir=data_dir, + shards=shards, + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = { + "status": "complete", + "shards": shards, + "output_count": len(outputs), + } + elif args.command == "merge-ligand-3d": + shards = _ligand_3d_shard_batch(data_dir, args.batch_index, args.batch_size) + outputs = tasks.merge_ligand_3d_scores( + data_dir=data_dir, + shards=shards, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = { + "status": "complete", + "shards": shards, + "output_count": len(outputs), + } + else: + if args.command == "repair-score-target-remainders": + result = repair_target_score_remainders( + data_dir, + repair_manifest=args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + scorer_cfg=cfg.scorer, + scratch_dir=scratch_dir, + threads=args.threads, + ) + print(json.dumps(result, indent=2, sort_keys=True)) + return + if args.command == "repair-score-pdbs": + repairs = _score_repair_batch( + args.repair_manifest.resolve(), + batch_index=args.batch_index, + batch_size=args.batch_size, + ) + tasks.repair_batch_scores( + data_dir=data_dir, + repairs=repairs, + scorer_cfg=cfg.scorer, + scratch_dir=scratch_dir, + threads=args.threads, + ) + result = { + "status": "complete", + "pdb_ids": [str(repair["pdb_id"]) for repair in repairs], + } + print(json.dumps(result, indent=2, sort_keys=True)) + return + if args.command == "score": + pdb_ids = ( + _query_batch( + data_dir, + args.batch_index, + args.batch_size, + search_db="apo", + ) + if search_db == "apo" + else _score_batch(data_dir, args.batch_index, args.batch_size) + ) + elif args.command == "score-pdbs": + pdb_ids = _score_manifest_batch( + data_dir, + args.pdb_manifest.resolve(), + args.batch_index, + args.batch_size, + ) + else: + pdb_ids = ( + _apo_search_query_batch( + data_dir, + args.batch_index, + args.batch_size, + ) + if search_db == "apo" + else _query_batch( + data_dir, + args.batch_index, + args.batch_size, + search_db=search_db, + ) + ) + if args.command == "search": + tasks.run_batch_searches( + data_dir=data_dir, + pdb_ids=pdb_ids, + scorer_cfg=cfg.scorer, + foldseek_cfg=cfg.foldseek, + mmseqs_cfg=cfg.mmseqs, + cpu=args.threads, + scratch_dir=scratch_dir, + alignment_types=args.alignment_type, + force_update=args.force, + ) + elif args.command in {"score", "score-pdbs"}: + tasks.make_batch_scores( + data_dir=data_dir, + pdb_ids=pdb_ids, + scorer_cfg=cfg.scorer, + force_update=args.force, + scratch_dir=scratch_dir, + threads=args.threads, + defer_ligand_3d=True, + ) + result = { + "status": "complete", + "search_db": search_db, + "pdb_ids": pdb_ids, + } + print(json.dumps(result, indent=2, sort_keys=True)) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/tasks.py b/src/plinder/data/pipeline/tasks.py index 54de5953d..9d04986da 100644 --- a/src/plinder/data/pipeline/tasks.py +++ b/src/plinder/data/pipeline/tasks.py @@ -2,52 +2,168 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations -import os -from concurrent.futures import ALL_COMPLETED, Future, ThreadPoolExecutor, wait +import json +import time +from concurrent.futures import ( + ALL_COMPLETED, + Future, + ProcessPoolExecutor, + ThreadPoolExecutor, + wait, +) +from errno import EXDEV +from hashlib import sha256 +from itertools import islice from pathlib import Path -from shutil import rmtree +from shutil import copyfile, rmtree from string import ascii_lowercase, digits -from subprocess import check_output from textwrap import dedent -from typing import Any -from zipfile import ZIP_DEFLATED, ZipFile +from typing import Any, Iterator, Sequence, cast import pandas as pd +import pyarrow as pa +import pyarrow.compute as pc +import pyarrow.dataset as ds +import pyarrow.parquet as pq from omegaconf import DictConfig from tqdm import tqdm -from plinder.core.structure import smallmols_similarity -from plinder.core.utils import gcs +from plinder.core.scores.metrics import is_chemical_cluster_metric +from plinder.core.utils import schemas +from plinder.core.utils.files import file_sha256, read_json_cache, write_json_atomic from plinder.core.utils.log import setup_logger -from plinder.data import clusters, databases, leakage, splits -from plinder.data.pipeline import io, utils +from plinder.data import clusters, databases +from plinder.data.annotations import ( + ccd_ligand_dbs, + get_similarity_scores, + mmpdb_utils, +) +from plinder.data.pipeline import collate, io, utils +from plinder.data.pipeline.ingest import ( + balance_entries, + completed_entry_metrics, + completed_interface_metrics, + discover_entries, + ingest_pdb_batch, + normalize_ingest_mode, + normalize_pdb_id, +) LOG = setup_logger(__name__) +ALIGNMENT_CHAIN_LOOKUP_RELATIVE = Path("index/alignment_chain_lookup.parquet") +ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE = Path( + "index/alignment_chain_lookup.manifest.json" +) +INTERFACE_HALF_REPRESENTATIVES_RELATIVE = Path( + "index/interface_half_representatives.parquet" +) +INTERFACE_REPRESENTATIVES_RELATIVE = Path("index/interface_representatives.parquet") +INTERFACE_MEMBERSHIP_RELATIVE = Path("index/interface_membership.parquet") +INTERFACE_REPRESENTATIVES_MANIFEST_RELATIVE = Path( + "index/interface_representatives.manifest.json" +) +LIGAND_POCKET_REPRESENTATIVES_RELATIVE = Path( + "index/ligand_pocket_representatives.parquet" +) +LIGAND_POCKET_MEMBERSHIP_RELATIVE = Path("index/ligand_pocket_membership.parquet") +LIGAND_POCKET_RESIDUES_RELATIVE = Path("index/ligand_pocket_residues.parquet") +LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE = Path( + "index/ligand_pocket_representatives.manifest.json" +) +PROTEIN_SIMILARITY_SCORES_RELATIVE = Path("exports/protein_similarity_scores") +LIGAND_POCKET_RESIDUE_SELECTION = "neighboring" +APO_SEARCH_METADATA_KEY = b"plinder.apo_search_inputs" STAGES = [ "download_rcsb_files", "download_alternative_datasets", - "make_dbs", "make_entries", - "structure_qc", - "make_system_archives", - "make_ligands", + "collate_entries", + "make_protein_sequence_clusters", + "make_dbs", + "make_protein_structure_clusters", + "make_canonical_ligand_archives", + "finalize_ligand_archives", "compute_ligand_fingerprints", "make_ligand_scores", + "make_mhfp6_scores", + "annotate_ligand_similarity", + "make_ligand_mmp_pairs", + "make_ccd_ligand_dbs", "make_sub_dbs", "run_batch_searches", + "map_batch_alignments", + "collate_alignments", + "finalize_alignments", + "plan_score_batches", + "plan_interface_scores", + "make_interface_scores", + "finalize_interface_scores", "make_batch_scores", + "collate_ligand_3d_candidates", + "plan_ligand_3d_scores", + "make_ligand_3d_scores", + "collate_ligand_3d_scores", + "merge_ligand_3d_scores", + "finalize_scores", + "export_ligand_similarity_scores", + "finalize_ligand_similarity_scores", "collate_partitions", - "make_mmp_index", - "make_components_and_communities", - "make_splits", - "compute_ligand_leakage", - "compute_protein_leakage", - "make_links", - "make_linked_structures", - "score_linked_structures", + "make_linked_apo_structures", + "plan_clusters", + "make_symmetric_edge_fragments", + "make_symmetric_edge_shards", + "make_component_reductions", + "merge_component_reductions", + "make_set_covers", + "make_directed_set_covers", + "summarize_clusters", + "finalize_index", ] +def _file_content_signature(path: Path) -> dict[str, int | str]: + """Return a stable signature for a createdb input file.""" + return {"size": path.stat().st_size, "sha256": file_sha256(path)} + + +def _foldseek_manifest_signature( + path: Path, *, threads: int = 1 +) -> dict[str, int | str]: + """Bind a Foldseek input manifest to the coordinate files it names.""" + digest = sha256() + count = 0 + + def paths() -> Iterator[Path]: + with path.open() as handle: + for raw_line in handle: + value = raw_line.strip() + if value: + yield Path(value.split("\t", maxsplit=1)[0]) + + def signature_row(cif_path: Path) -> bytes: + stat = cif_path.stat() + return (f"{cif_path.absolute()}\0{stat.st_size}\0{stat.st_mtime_ns}\n").encode() + + source_paths = paths() + with ThreadPoolExecutor(max_workers=threads) as executor: + while batch := list(islice(source_paths, 4096)): + for row in executor.map(signature_row, batch): + digest.update(row) + count += 1 + return { + **_file_content_signature(path), + "referenced_cif_count": count, + "referenced_cifs_sha256": digest.hexdigest(), + } + + +def _foldseek_source_signature(path: Path, *, threads: int = 1) -> dict[str, int | str]: + """Hash a Foldseek coordinate directly or a TSV and its referenced files.""" + if path.suffix.casefold() == ".tsv": + return _foldseek_manifest_signature(path, threads=threads) + return _file_content_signature(path) + + def scatter_download_rcsb_files( *, data_dir: Path, @@ -143,15 +259,12 @@ def download_alternative_datasets( if True, force re-download """ - kws = dict(data_dir=data_dir, force_update=force_update) - with ThreadPoolExecutor() as executor: + kws: dict[str, Any] = dict(data_dir=data_dir, force_update=force_update) + with ThreadPoolExecutor(max_workers=threads) as executor: futures: list[Future[Any]] = [ executor.submit(io.download_cofactors, **kws), executor.submit(io.download_seqres_data, **kws), - executor.submit(io.download_kinase_data, **kws), - executor.submit(io.download_panther_data, **kws), - executor.submit(io.download_components_cif, **kws), - executor.submit(io.download_ecod_data, **kws), + executor.submit(io.refresh_bundled_ccd, **kws), executor.submit(io.download_affinity_data, **kws), ] wait(futures, return_when=ALL_COMPLETED) @@ -161,7 +274,19 @@ def download_alternative_datasets( raise exc -def make_dbs(*, data_dir: Path, sub_databases: list[str]) -> None: +def make_dbs( + *, + data_dir: Path, + sub_databases: list[str], + cpu: int, + cif_root: Path | None = None, + seqres_path: Path | None = None, + scratch_dir: Path | None = None, + create: bool = True, + index: bool = True, + force_update: bool = False, + build_dir: Path | None = None, +) -> None: """ Make the foldseek and mmseqs dbs @@ -172,278 +297,243 @@ def make_dbs(*, data_dir: Path, sub_databases: list[str]) -> None: """ input_dirs = {} if "apo" in sub_databases or "holo" in sub_databases: - input_dirs["foldseek"] = data_dir / "ingest" - input_dirs["mmseqs"] = io.download_seqres_data(data_dir=data_dir) + input_dirs["foldseek"] = cif_root or data_dir / "ingest" + input_dirs["mmseqs"] = seqres_path or io.download_seqres_data(data_dir=data_dir) + if create: + for source in input_dirs.values(): + if not source.exists(): + raise FileNotFoundError(f"missing database source: {source}") if "pred" in sub_databases: input_dirs["pred_mmseqs"] = io.download_uniprot_fasta_data(data_dir=data_dir) input_dirs["pred_foldseek"] = io.download_alphafold_cif_files(data_dir=data_dir) for db, source in input_dirs.items(): output_dir = data_dir / "dbs" / db - LOG.info(f"make_dbs: making {db} in {output_dir}") - databases.make_db(source, output_dir, db.split("_")[-1]) + working_output_dir = build_dir / db if build_dir is not None else output_dir + LOG.info(f"make_dbs: making {db} in {working_output_dir}") + database_type = db.split("_")[-1] + tmp_dir = (scratch_dir or data_dir / "scratch" / "databases") / db + tmp_dir.mkdir(exist_ok=True, parents=True) + database_path = output_dir / database_type + complete = databases.created_database_is_complete(database_path, database_type) + source_signature = None + if source.is_file(): + source_signature = ( + _foldseek_source_signature(source, threads=cpu) + if database_type == "foldseek" + else _file_content_signature(source) + ) + input_marker = output_dir / f"{database_type}.createdb-input.json" + source_is_current = ( + source_signature is None + or read_json_cache(input_marker) == source_signature + ) + rebuild = force_update or not complete or not source_is_current + if create and rebuild: + working_marker = working_output_dir / f"{database_type}.createdb-input.json" + working_marker.unlink(missing_ok=True) + databases.create_db( + source, + working_output_dir, + database_type, + threads=cpu, + ) + if source_signature is not None: + write_json_atomic(working_marker, source_signature) + elif create: + LOG.info(f"make_dbs: reusing completed {database_path}") + if index: + index_output_dir = working_output_dir if rebuild else output_dir + databases.create_db_index( + index_output_dir, + database_type, + tmp_dir=tmp_dir, + threads=cpu, + ) + if build_dir is not None and create and rebuild: + working_database = working_output_dir / database_type + if not databases.created_database_is_complete( + working_database, database_type + ): + raise RuntimeError(f"createdb output is incomplete: {working_database}") + databases.install_database_directory(working_output_dir, output_dir) def scatter_make_entries( *, data_dir: Path, + cif_root: Path, + validation_root: Path, batch_size: int, two_char_codes: list[str], pdb_ids: list[str], force_update: bool, + discovery_threads: int = 8, + interface_min_residues: int = 7, + interface_annotate_prodigy: bool = True, + ingest_mode: str = "all", ) -> list[list[str]]: - """ - Distribute annotation generation by pdb id rather than - two character code for more symmetric distributed - processing. - - Parameters - ---------- - data_dir : Path - the root plinder dir - batch_size : int - how many codes to put in a chunk - force_update : bool - two_char_codes : list[str], default=[] - only consider particular codes - pdb_ids : list[str], default=[] - only consider particular pdb IDs - force_update : bool - if True, re-process existing entries - """ - pdb_dirs = utils.get_local_contents( - data_dir=data_dir / "ingest", - two_char_codes=two_char_codes, - pdb_ids=pdb_ids, + """Discover and size-balance source entries for annotation.""" + ingest_mode = normalize_ingest_mode(ingest_mode) + selected_pdb_ids = [normalize_pdb_id(pdb_id) for pdb_id in pdb_ids] + selected_codes = _selected_context_codes(two_char_codes, selected_pdb_ids) + entries = discover_entries( + cif_root, + validation_root, + check_validation=False, + threads=discovery_threads, + two_char_codes=selected_codes, + pdb_ids=selected_pdb_ids, ) if not force_update: - pdb_dirs = [ - pdb_dir - for pdb_dir in pdb_dirs - if not utils.entry_exists( - entry_dir=data_dir / "raw_entries", - pdb_id=pdb_dir[-4:], + entries = [ + entry + for entry in entries + if ( + completed_interface_metrics( + data_dir, + entry.pdb_id, + expected_interface_min_residues=interface_min_residues, + expected_annotate_prodigy=interface_annotate_prodigy, + ) + if ingest_mode == "interfaces" + else completed_entry_metrics( + data_dir, + entry.pdb_id, + expected_interface_min_residues=( + interface_min_residues if ingest_mode == "all" else None + ), + expected_annotate_prodigy=( + interface_annotate_prodigy if ingest_mode == "all" else None + ), + expected_ingest_mode=ingest_mode, + ) ) + is None ] - LOG.info(f"scatter_make_entries: found {len(pdb_dirs)} PDBs") + LOG.info(f"scatter_make_entries: found {len(entries)} PDBs in {cif_root}") return [ - pdb_dirs[pos : pos + batch_size] for pos in range(0, len(pdb_dirs), batch_size) + [entry.pdb_id for entry in batch] + for batch in balance_entries(entries, batch_size=batch_size) ] def make_entries( *, data_dir: Path, - pdb_dirs: list[str], + pdb_ids: list[str], + cif_root: Path, + validation_root: Path, force_update: bool, annotation_cfg: DictConfig, entry_cfg: DictConfig, + interface_cfg: DictConfig, cpu: int = 1, + ingest_mode: str = "all", ) -> list[str]: - """ - Offload individual plinder annotation tasks to - a multiprocessing queue wrapped as a subprocess. - This is a simple way to gracefully handle seg-faults - from C-extensions without impacting later entries in - the list of pdb_dirs. Additionally keep a record of - entries which failed so that they can be re-processed - with larger resource requests. + """Run the resumable batch implementation used by Slurm.""" + del cpu # Entry annotation is intentionally sequential within each worker. + normalized_ids = [normalize_pdb_id(pdb_id) for pdb_id in pdb_ids] + hash_id = utils.hash_contents(normalized_ids) + metrics_path, _ = ingest_pdb_batch( + pdb_ids=normalized_ids, + output_root=data_dir, + cif_root=cif_root, + validation_root=validation_root, + force=force_update, + job_id=f"ingest-{hash_id}", + annotation_cfg=annotation_cfg, + entry_cfg=entry_cfg, + interface_cfg=interface_cfg, + mode=normalize_ingest_mode(ingest_mode), + ) + payload = json.loads(metrics_path.read_text()) + failed = [ + str(entry["pdb_id"]) + for entry in payload["entries"] + if entry["status"] == "failed" + ] + LOG.info(f"would rerun {len(failed)} entries") + return failed - Parameters - ---------- - data_dir : Path - the root plinder dir - pdb_dirs : list[str] - list of pdb directories to process - force_update : bool - if True, force re-processing - annotation_cfg : DictConfig - from plinder.data.pipeline.config.AnnotationConfig - entry_cfg : DictConfig - from plinder.data.pipeline.config.EntryConfig - cpu : int, default=1 - number of CPUs to use - Returns - ------- - failed : list[str] - list of pdb directories to re-process - """ - input_dir = data_dir / "ingest" - report_dir = data_dir / "reports" - output_dir = data_dir / "raw_entries" - scratch_dir = data_dir / "scratch" / "raw_entries" - LOG.info(f"making {len(pdb_dirs)} entries in {output_dir}") - output_dir.mkdir(exist_ok=True, parents=True) - scratch_dir.mkdir(exist_ok=True, parents=True) - hashed_contents = utils.hash_contents(pdb_dirs) - scratch_tasks = scratch_dir / f"tasks_{hashed_contents}.txt" - check_finished = [] - with scratch_tasks.open("w") as f: - for pdb_dir in pdb_dirs: - two_char_code = pdb_dir[-3:-1] - pdb_id = pdb_dir[-4:] - output = output_dir / two_char_code / (pdb_id + ".json") - if not force_update and output.is_file(): - LOG.info(f"skipping {pdb_id} since entry exists already") - continue - output.parent.mkdir(exist_ok=True, parents=True) - check_finished.append((pdb_dir, output)) - # cifs are in ingest/{two_char_code}/pdb_0000{pdb_id}/ - # but vals are in reports/{two_char_code}/{pdb_id}/ - # and not all cifs have vals so gracefully handle - [mmcif] = list((input_dir / two_char_code / pdb_dir).glob(io.CIF_GLOB)) - try: - [report] = list((report_dir / two_char_code / pdb_id).glob(io.VAL_GLOB)) - except Exception: - report = ( - report_dir / two_char_code / pdb_id / (pdb_id + io.VAL_GLOB[1:]) - ) - cmd = ( - [ - "python", - "-m", - "plinder.data.get_system_annotations", - f"mmcif_file={mmcif.as_posix()}", - f"validation_xml={report.as_posix()}", - ] - + [f"annotation.{k}={v}" for k, v in annotation_cfg.items()] - + [f"entry.{k}={v}" for k, v in entry_cfg.items() if k != "save_folder"] - + [f"entry.save_folder={output.parent.as_posix()}"] - ) - f.write(" ".join(cmd) + "\n") - try: - check_output( - [ - "python", - "-m", - "plinder.data.pipeline.mpqueue", - f"{scratch_tasks.as_posix()}", - f"--cores={max(1, cpu - 1)}", - ], - text=True, - timeout=10800, - ) - scratch_tasks.unlink() - except Exception: - LOG.error("beep boop mpqueue timed out") - - rerun = [] - for pdb_dir, output in check_finished: - if output.is_file(): - continue - rerun.append(pdb_dir) +def _selected_context_codes(two_char_codes: list[str], pdb_ids: list[str]) -> list[str]: + """Apply context precedence consistently across entry-derived stages.""" + if pdb_ids: + return sorted({normalize_pdb_id(pdb_id)[1:3] for pdb_id in pdb_ids}) + return sorted(str(code).lower() for code in two_char_codes) - fail_dir = data_dir / "failed_entries" - fail_dir.mkdir(exist_ok=True, parents=True) - LOG.info(f"would rerun {len(rerun)} systems") - with (fail_dir / f"fails_{hashed_contents}.txt").open("w") as f: - for item in rerun: - f.write(f"{item}\n") - return rerun +def _has_completed_raw_entries(entry_dir: Path) -> bool: + """Return whether a raw-entry shard contains completed entry parquet files.""" + return entry_dir.is_dir() and any(entry_dir.glob("*.parquet")) -def scatter_structure_qc( + +def scatter_collate_entries( *, data_dir: Path, - two_char_codes: list[str], batch_size: int, + include_ligand_annotations: bool = True, ) -> list[list[str]]: - """ - Scatter two character codes for system archive generation - - Parameters - ---------- - data_dir : Path - the root plinder dir - batch_size : int - how many codes to put in a chunk - two_char_codes : list[str], default=[] - only consider particular codes - - Returns - ------- - chunks : list[list[str]] - batches of two character codes - """ - entry_dir = data_dir / "raw_entries" - if len(two_char_codes): - codes = sorted(two_char_codes) - else: - codes = sorted(os.listdir(entry_dir.as_posix())) - LOG.info(f"scatter_structure_qc: found {len(codes)} two character codes") + """Plan collation and scatter deterministic two-character shards.""" + if batch_size < 1: + raise ValueError("batch_size must be positive") + plan = collate.plan_collation( + data_dir, include_ligand_annotations=include_ligand_annotations + ) + codes = [str(code) for code in plan["codes"]] return [codes[pos : pos + batch_size] for pos in range(0, len(codes), batch_size)] -def structure_qc( +def collate_entries( *, data_dir: Path, two_char_codes: list[str], + cpu: int, + memory_limit: str, ) -> None: - from plinder.data.final_structure_qc import ( - prepare_system_dict, - run_structure_checks, + """Collate one batch of entry shards through the shared implementation.""" + for code in two_char_codes: + collate.collate_shard( + data_dir, + code, + threads=cpu, + memory_limit=memory_limit, + scratch_dir=data_dir / "scratch" / "collation", + ) + + +def finalize_entry_collation( + *, + data_dir: Path, + cpu: int, + memory_limit: str, +) -> dict[str, Any]: + """Validate and install the sharded annotation index.""" + return collate.finalize_collation( + data_dir, + threads=cpu, + memory_limit=memory_limit, + scratch_dir=data_dir / "scratch" / "collation-finalize", ) - from plinder.data.utils.annotations.aggregate_annotations import Entry - entry_dir = data_dir / "raw_entries" - err_dir = data_dir / "qc" / "logs" - zip_dir = data_dir / "entries" - pqt_dir = data_dir / "qc" / "index" - err_dir.mkdir(exist_ok=True, parents=True) - zip_dir.mkdir(exist_ok=True, parents=True) - pqt_dir.mkdir(exist_ok=True, parents=True) - for code in two_char_codes: - with ZipFile(zip_dir / f"{code}.zip", "w", compression=ZIP_DEFLATED) as archive: - with (err_dir / f"{code}_qc_fails.csv").open("w") as fails: - fails.write("entry_json,error\n") - LOG.info(f"structure_qc: two_char_code={code}") - entry_dfs = [] - structure_qc = [] - for i, entry_json in enumerate((entry_dir / code).glob("*json")): - if not i % 25: - LOG.info(f"on entry={i} {entry_json}") - try: - entry = Entry.from_json( - entry_json, clear_non_pocket_residues=True - ) - except Exception as e: - LOG.warning(f"failed loading {entry_json}") - clean = str(e).replace(",", "_").replace("\n", " ")[:50] - fails.write(f"{entry_json},{clean}") - continue - if len(entry.systems): - entry_dfs.append(entry.to_df()) - archive.writestr(entry_json.name, entry.model_dump_json()) - system_structure_path = entry_dir / code - try: - for system_dict in prepare_system_dict( - system_structure_path, - entry, - ): - structure_qc.extend(run_structure_checks(system_dict)) - except Exception as e: - LOG.warning(f"failed structure checks for {entry_json}") - fails.write(f"{entry_json},{str(e).replace(',', '_')}\n") - continue - if len(entry_dfs) and len(structure_qc): - entry_df = pd.concat(entry_dfs).reset_index(drop=True) - structure_df = pd.DataFrame(structure_qc) - pd.merge( - entry_df, - structure_df, - on=["system_id", "ligand_instance", "ligand_asym_id"], - how="left", - ).to_parquet(pqt_dir / f"{code}.parquet", index=False) - - -def scatter_make_system_archives( + +def publish_binding_affinity(*, data_dir: Path) -> None: + """Write sequence-checked ligand affinities and source measurements.""" + from plinder.data.annotations.affinity import publish_affinity_tables + + io.download_affinity_data(data_dir=data_dir) + publish_affinity_tables(data_dir) + + +def scatter_make_canonical_ligand_archives( *, data_dir: Path, two_char_codes: list[str], + pdb_ids: list[str], batch_size: int, ) -> list[list[str]]: """ - Scatter two character codes for system archive generation + Scatter two-character codes for canonical ligand archive generation. Parameters ---------- @@ -453,6 +543,8 @@ def scatter_make_system_archives( how many codes to put in a chunk two_char_codes : list[str], default=[] only consider particular codes + pdb_ids : list[str], default=[] + if set, derive codes from these IDs and ignore ``two_char_codes`` Returns ------- @@ -460,285 +552,3967 @@ def scatter_make_system_archives( batches of two character codes """ entry_dir = data_dir / "raw_entries" - if len(two_char_codes): - codes = sorted(two_char_codes) + selected_codes = _selected_context_codes(two_char_codes, pdb_ids) + if selected_codes: + codes = [ + code + for code in selected_codes + if _has_completed_raw_entries(entry_dir / code) + ] else: - codes = sorted(os.listdir(entry_dir.as_posix())) - LOG.info(f"scatter_make_system_archives: found {len(codes)} two character codes") + codes = sorted( + path.name + for path in entry_dir.iterdir() + if _has_completed_raw_entries(path) + ) + LOG.info( + "scatter_make_canonical_ligand_archives: " + f"found {len(codes)} two character codes" + ) return [codes[pos : pos + batch_size] for pos in range(0, len(codes), batch_size)] -def make_system_archives( +def make_canonical_ligand_archives( *, data_dir: Path, two_char_codes: list[str], + scratch_dir: Path | None = None, ) -> None: - """ - Create a zip file of all the system files in a given - two character code to reduce pressure on the network - for large-scale file IO. - """ + """Pack canonical ASU ligand SDFs into one queryable Parquet per shard.""" + schema = pa.schema( + [ + pa.field("pdb_id", pa.string(), nullable=False), + pa.field("ligand_asym_id", pa.string(), nullable=False), + pa.field("sdf", pa.binary(), nullable=False), + pa.field( + "pharmacophore_features", + get_similarity_scores.PHARMACOPHORE_FEATURE_TYPE, + ), + ] + ) for code in two_char_codes: entry_dir = data_dir / "raw_entries" / code - archive = data_dir / "archives" / f"{code}.zip" + archive = data_dir / "ligand_archives" / f"{code}.parquet" archive.parent.mkdir(exist_ok=True, parents=True) - with ZipFile(archive.as_posix(), "w", compression=ZIP_DEFLATED) as zip_archive: - for subdir in os.listdir(entry_dir): - if os.path.isdir(f"{entry_dir}/{subdir}"): - for root, _, files in os.walk(f"{entry_dir}/{subdir}"): - for file in files: - full_path = os.path.join(root, file) - parts = full_path.split(os.sep) - arc_name = os.path.join(*parts[parts.index(code) + 1 :]) - zip_archive.write(full_path, arc_name) + entry_parquets = sorted(entry_dir.glob("*.parquet")) + if not entry_parquets: + archive.unlink(missing_ok=True) + continue + records = [] + for entry_parquet in entry_parquets: + ligand_dir = entry_dir / entry_parquet.stem / "ligand_files" + for ligand_file in sorted(ligand_dir.glob("*.sdf")): + sdf = ligand_file.read_bytes() + records.append( + { + "pdb_id": entry_parquet.stem, + "ligand_asym_id": ligand_file.stem, + "sdf": sdf, + "pharmacophore_features": get_similarity_scores.ligand_pharmacophore_records( + sdf, label=str(ligand_file) + ), + } + ) + table = pa.Table.from_pylist(records, schema=schema) + temporary_root = scratch_dir or archive.parent + temporary_root.mkdir(exist_ok=True, parents=True) + temporary = temporary_root / f"{code}.parquet" + if temporary == archive: + temporary = archive.with_suffix(".tmp.parquet") + pq.write_table( + table, + temporary, + compression="zstd", + compression_level=6, + use_dictionary=["pdb_id", "ligand_asym_id"], + row_group_size=2_048, + write_statistics=True, + ) + install = archive.with_suffix(".tmp.parquet") + if temporary != install: + copyfile(temporary, install) + temporary.unlink(missing_ok=True) + install.replace(archive) def make_sub_dbs( *, data_dir: Path, sub_databases: list[str], + cpu: int = 1, + scratch_dir: Path | None = None, ) -> None: """ - Get the list of all pdb IDs to load all the entries - for full sub-database generation context. Explicitly - don't support two_char_codes forwarding to get_local_contents - to avoid an issue where sub dbs are created without full - context. + Build search databases from all eligible chains in the release. + + This stage always uses the full release, even when other stages are + restricted to selected PDB IDs or two-character shards. Parameters ---------- data_dir : Path the root plinder dir """ - entries = utils.load_entries_from_zips(data_dir=data_dir) + entries = None + identifiers_by_database: dict[str, set[str]] = {} + indexed_search_databases = [] + if set(sub_databases) <= {"holo", "apo", "monomer"}: + indexed_search_databases = list(sub_databases) + elif "monomer" in sub_databases: + indexed_search_databases = ["monomer"] + for search_db in indexed_search_databases: + chains = ( + _protein_scoring_chains(data_dir) + if search_db == "holo" + else ( + _monomer_scoring_chains(data_dir) + if search_db == "monomer" + else _apo_scoring_chains(data_dir) + ) + ) + if search_db == "holo": + chain_auth_ids = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"], + ) + chains = chains.merge( + chain_auth_ids, + on=["entry_pdb_id", "chain_asym_id"], + how="left", + validate="one_to_one", + ) + chains = chains[chains["chain_auth_id"].notna()] + identifiers_by_database[f"{search_db}_foldseek"] = { + f"pdb_0000{row.entry_pdb_id}_xyz-enrich_{row.chain_auth_id}" + for row in chains.itertuples(index=False) + } + identifiers_by_database[f"{search_db}_mmseqs"] = { + f"{row.entry_pdb_id}_{row.chain_auth_id}" + for row in chains.itertuples(index=False) + } + if set(sub_databases).difference({"holo", "apo", "monomer"}): + from plinder.core.scores.entries import entry_views_from_df + + entries = entry_views_from_df( + pd.read_parquet(data_dir / "index" / "annotation_table.parquet"), + entry_chains=pd.read_parquet(data_dir / "index" / "entry_chains.parquet"), + ) + if "apo" in sub_databases: + interface_chains = _interface_apo_scoring_chains(data_dir) + identifiers_by_database["interface_apo_foldseek"] = { + f"pdb_0000{row.entry_pdb_id}_xyz-enrich_{row.chain_auth_id}" + for row in interface_chains.itertuples(index=False) + } + identifiers_by_database["interface_apo_mmseqs"] = { + f"{row.entry_pdb_id}_{row.chain_auth_id}" + for row in interface_chains.itertuples(index=False) + } db_dir = data_dir / "dbs" / "subdbs" db_dir.mkdir(exist_ok=True) LOG.info("making sub-databases for scoring") db_sources = utils.get_db_sources(data_dir=data_dir, sub_databases=sub_databases) - databases.make_sub_dbs(db_dir, db_sources, entries) - - -def scatter_make_ligands( - *, - data_dir: Path, - batch_size: int, - two_char_codes: list[str], - pdb_ids: list[str], -) -> list[list[str]]: - """ """ - pdb_ids = utils.get_local_contents( - data_dir=data_dir / "ingest", - two_char_codes=two_char_codes, - pdb_ids=pdb_ids, - as_four_char_ids=True, + if "apo" in sub_databases: + db_sources.update( + utils.get_db_sources(data_dir=data_dir, sub_databases=["interface_apo"]) + ) + databases.make_sub_dbs( + db_dir, + db_sources, + entries, + identifiers_by_database=identifiers_by_database, + tmp_dir=scratch_dir, + threads=cpu, ) - LOG.info(f"scatter_make_ligands: found {len(pdb_ids)} PDBs from ingest") - pdb_ids = [ - pdb_id - for pdb_id in pdb_ids - if utils.entry_exists( - entry_dir=data_dir / "raw_entries", - pdb_id=pdb_id, + if set(sub_databases).intersection({"holo", "apo", "monomer"}): + make_alignment_chain_lookup( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=cpu, ) - ] - LOG.info(f"scatter_make_ligands: found {len(pdb_ids)} PDBs from raw_entries") - return [ - pdb_ids[pos : pos + batch_size] for pos in range(0, len(pdb_ids), batch_size) - ] -def make_ligands( - *, +def _interface_representative_source_signature( data_dir: Path, - pdb_ids: list[str], -) -> None: - """ """ - entries = utils.load_entries_from_zips(data_dir=data_dir, pdb_ids=pdb_ids) - hashed_contents = utils.hash_contents(pdb_ids) - output_dir = data_dir / "ligands" - output_dir.mkdir(exist_ok=True, parents=True) - output_path = output_dir / f"{hashed_contents}.parquet" - LOG.info("make_ligands: running save_ligand_batch") - utils.save_ligand_batch( - entries=entries, - output_path=output_path, - ) +) -> dict[str, int | str]: + source = data_dir / "index" / "interface_annotation_table.parquet" + stat = source.stat() + return { + "name": source.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } -def compute_ligand_fingerprints( - *, - data_dir: Path, - split_char: str = "__", - radius: int = 2, - nbits: int = 1024, -) -> None: - """ """ - LOG.info("compute_ligand_fingerprints: running") - # data_dir / "fingerprints" / ligands_per_system.parquet - # data_dir / "fingerprints" / ligands_per_inchikey.parquet - # data_dir / "fingerprints" /ligands_per_inchikey_ecfp4.npy - smallmols_similarity.compute_ligand_fingerprints( - data_dir=data_dir, - split_char=split_char, - radius=radius, - nbits=nbits, - ) +def _interface_representative_output_signature(path: Path) -> dict[str, int | str]: + stat = path.stat() + return {"name": path.name, "size": stat.st_size, "mtime_ns": stat.st_mtime_ns} -def scatter_make_ligand_scores( - *, +def _completed_interface_representatives( data_dir: Path, - batch_size: int, - number_id_col: str = "number_id_by_inchikeys", -) -> list[list[int]]: - """ """ - ligands = pd.read_parquet( - data_dir / "fingerprints" / "ligands_per_inchikey.parquet", - columns=[number_id_col], - )[number_id_col].to_list() - LOG.info(f"scatter_make_ligand_scores: found {len(ligands)} ligands") - return [ - ligands[pos : pos + batch_size] for pos in range(0, len(ligands), batch_size) - ] +) -> dict[str, Any] | None: + manifest = read_json_cache(data_dir / INTERFACE_REPRESENTATIVES_MANIFEST_RELATIVE) + expected = { + "half_interfaces": ( + INTERFACE_HALF_REPRESENTATIVES_RELATIVE, + schemas.INTERFACE_HALF_REPRESENTATIVE_SCHEMA, + ), + "interfaces": ( + INTERFACE_REPRESENTATIVES_RELATIVE, + schemas.INTERFACE_REPRESENTATIVE_SCHEMA, + ), + "membership": ( + INTERFACE_MEMBERSHIP_RELATIVE, + schemas.INTERFACE_MEMBERSHIP_SCHEMA, + ), + } + try: + if manifest is None or manifest.get( + "source" + ) != _interface_representative_source_signature(data_dir): + return None + for key, (relative, schema) in expected.items(): + path = data_dir / relative + if not pq.read_schema(path).equals(schema) or manifest.get( + "outputs", {} + ).get(key) != _interface_representative_output_signature(path): + return None + except (OSError, TypeError, ValueError): + return None + return manifest -def make_ligand_scores( +def make_interface_representatives( *, data_dir: Path, - ligand_ids: list[int], - save_top_k_similar_ligands: int = 5000, - multiply_by: int = 100, - number_id_col: str = "number_id_by_inchikeys", -) -> None: - hashid = utils.hash_contents([str(i) for i in ligand_ids]) - output_path = data_dir / "ligand_scores" / f"{hashid}.parquet" - output_path.parent.mkdir(exist_ok=True, parents=True) - smallmols_similarity.ligand_scores( - ligand_ids=ligand_ids, - data_dir=data_dir, - output_path=output_path, - number_id_col=number_id_col, - save_top_k_similar_ligands=save_top_k_similar_ligands, - multiply_by=multiply_by, + scratch_dir: Path | None, + threads: int, + force_update: bool = False, + memory_limit: str = "64GB", +) -> dict[str, Any]: + """Group exact assembly-copy interfaces before mapping and scoring.""" + current = _completed_interface_representatives(data_dir) + if not force_update and current is not None: + LOG.info( + "make_interface_representatives: reusing %d representatives for " + "%d interfaces", + current["representative_interface_count"], + current["interface_count"], + ) + return current + + import duckdb + + source_signature = _interface_representative_source_signature(data_dir) + started = time.monotonic() + LOG.info("make_interface_representatives: normalizing interface masks") + source = data_dir / "index" / "interface_annotation_table.parquet" + working_root = (scratch_dir or data_dir / "scratch") / "interface-representatives" + if working_root.exists(): + rmtree(working_root) + working_root.mkdir(parents=True) + temporary_paths = { + "half_interfaces": working_root / INTERFACE_HALF_REPRESENTATIVES_RELATIVE.name, + "interfaces": working_root / INTERFACE_REPRESENTATIVES_RELATIVE.name, + "membership": working_root / INTERFACE_MEMBERSHIP_RELATIVE.name, + } + connection = duckdb.connect() + collate._configure_duckdb( + connection, threads=threads, memory_limit=memory_limit, scratch_dir=working_root ) + connection.sql( + dedent( + f""" + CREATE TEMP TABLE interface_sides AS + SELECT + entry_pdb_id, + system_id, + 1::TINYINT AS side, + interface_chain_1 AS instance_chain_id, + split_part(interface_chain_1, '.', 2) AS chain_asym_id, + interface_chain_1_residue_numbers AS residue_numbers, + interface_chain_1_residue_indices AS residue_indices + FROM read_parquet('{source.as_posix()}') + UNION ALL + SELECT + entry_pdb_id, + system_id, + 2::TINYINT AS side, + interface_chain_2 AS instance_chain_id, + split_part(interface_chain_2, '.', 2) AS chain_asym_id, + interface_chain_2_residue_numbers AS residue_numbers, + interface_chain_2_residue_indices AS residue_indices + FROM read_parquet('{source.as_posix()}'); + CREATE TEMP TABLE half_representatives AS + SELECT + min(system_id || '::side=' || side::VARCHAR)::VARCHAR + AS half_interface_id, + entry_pdb_id, + arg_min( + instance_chain_id, + system_id || '::side=' || side::VARCHAR + )::VARCHAR AS instance_chain_id, + chain_asym_id, + residue_numbers, + residue_indices + FROM interface_sides + GROUP BY + entry_pdb_id, + chain_asym_id, + residue_numbers, + residue_indices; -def scatter_protein_scoring( - *, - data_dir: Path, - batch_size: int, - two_char_codes: list[str], - pdb_ids: list[str], -) -> list[list[str]]: - """ - Split all the PDB IDs in the dataset - to be used in score generation. + CREATE TEMP TABLE side_membership AS + SELECT + sides.entry_pdb_id, + sides.system_id, + sides.side, + representatives.half_interface_id + FROM interface_sides AS sides + INNER JOIN half_representatives AS representatives + ON sides.entry_pdb_id = representatives.entry_pdb_id + AND sides.chain_asym_id = representatives.chain_asym_id + AND sides.residue_numbers = representatives.residue_numbers + AND sides.residue_indices = representatives.residue_indices; - Parameters - ---------- - data_dir : Path - the root plinder dir - batch_size : int - how many codes to put in a chunk - two_char_codes : list[str], default=[] - only consider particular codes - pdb_ids : list[str], default=[] - only consider particular pdb IDs + CREATE TEMP TABLE interface_members AS + SELECT + entry_pdb_id, + system_id, + max(half_interface_id) FILTER (WHERE side = 1) + AS side_1_half_interface_id, + max(half_interface_id) FILTER (WHERE side = 2) + AS side_2_half_interface_id + FROM side_membership + GROUP BY entry_pdb_id, system_id; - Returns - ------- - codes : list[list[str]] - list of lists of chunks of two character codes - """ - pdb_ids = utils.get_local_contents( - data_dir=data_dir / "ingest", - two_char_codes=two_char_codes, - pdb_ids=pdb_ids, - as_four_char_ids=True, + CREATE TEMP TABLE representative_groups AS + SELECT + entry_pdb_id, + least(side_1_half_interface_id, side_2_half_interface_id) + AS half_interface_1_id, + greatest(side_1_half_interface_id, side_2_half_interface_id) + AS half_interface_2_id, + min(system_id)::VARCHAR AS representative_system_id + FROM interface_members + GROUP BY entry_pdb_id, half_interface_1_id, half_interface_2_id; + + COPY ( + SELECT * FROM half_representatives + ORDER BY half_interface_id + ) TO '{temporary_paths["half_interfaces"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + + COPY ( + SELECT + representative_system_id, + entry_pdb_id, + half_interface_1_id, + half_interface_2_id + FROM representative_groups + ORDER BY representative_system_id + ) TO '{temporary_paths["interfaces"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + + COPY ( + SELECT + members.system_id, + groups.representative_system_id, + members.side_1_half_interface_id, + members.side_2_half_interface_id + FROM interface_members AS members + INNER JOIN representative_groups AS groups + ON members.entry_pdb_id = groups.entry_pdb_id + AND least( + members.side_1_half_interface_id, + members.side_2_half_interface_id + ) = groups.half_interface_1_id + AND greatest( + members.side_1_half_interface_id, + members.side_2_half_interface_id + ) = groups.half_interface_2_id + ORDER BY members.system_id + ) TO '{temporary_paths["membership"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + + """ + ) ) - pdb_ids = [ - pdb_id - for pdb_id in pdb_ids - if utils.entry_exists( - entry_dir=data_dir / "raw_entries", - pdb_id=pdb_id, + connection.close() + LOG.info( + "make_interface_representatives: DuckDB normalization complete " + "elapsed_seconds=%.1f", + time.monotonic() - started, + ) + + expected = { + "half_interfaces": ( + INTERFACE_HALF_REPRESENTATIVES_RELATIVE, + schemas.INTERFACE_HALF_REPRESENTATIVE_SCHEMA, + ), + "interfaces": ( + INTERFACE_REPRESENTATIVES_RELATIVE, + schemas.INTERFACE_REPRESENTATIVE_SCHEMA, + ), + "membership": ( + INTERFACE_MEMBERSHIP_RELATIVE, + schemas.INTERFACE_MEMBERSHIP_SCHEMA, + ), + } + for key, (_, schema) in expected.items(): + observed = pq.read_schema(temporary_paths[key]) + if not observed.equals(schema): + rmtree(working_root) + raise ValueError( + f"interface representative {key} has unexpected schema: {observed}" + ) + membership_rows = pq.ParquetFile(temporary_paths["membership"]).metadata.num_rows + source_rows = pq.ParquetFile(source).metadata.num_rows + if membership_rows != source_rows: + rmtree(working_root) + raise ValueError( + f"interface membership is incomplete: rows={membership_rows}/{source_rows}" ) - ] - LOG.info(f"scatter_make_scorers: found {len(pdb_ids)} pdb IDs") - return [ - pdb_ids[pos : pos + batch_size] for pos in range(0, len(pdb_ids), batch_size) - ] + if _interface_representative_source_signature(data_dir) != source_signature: + rmtree(working_root) + raise RuntimeError("interface annotation changed while making representatives") + + outputs: dict[str, dict[str, int | str]] = {} + for key, (relative, _) in expected.items(): + target = data_dir / relative + target.parent.mkdir(parents=True, exist_ok=True) + install = target.with_suffix(target.suffix + ".tmp") + copyfile(temporary_paths[key], install) + install.replace(target) + outputs[key] = _interface_representative_output_signature(target) + rmtree(working_root) + payload = { + "status": "complete", + "source": source_signature, + "outputs": outputs, + "interface_count": source_rows, + "representative_interface_count": pq.ParquetFile( + data_dir / INTERFACE_REPRESENTATIVES_RELATIVE + ).metadata.num_rows, + "representative_half_interface_count": pq.ParquetFile( + data_dir / INTERFACE_HALF_REPRESENTATIVES_RELATIVE + ).metadata.num_rows, + } + write_json_atomic(data_dir / INTERFACE_REPRESENTATIVES_MANIFEST_RELATIVE, payload) + LOG.info( + "make_interface_representatives: complete interfaces=%d " + "representatives=%d half_representatives=%d reduction=%.2fx " + "elapsed_seconds=%.1f", + payload["interface_count"], + payload["representative_interface_count"], + payload["representative_half_interface_count"], + ( + payload["interface_count"] / payload["representative_interface_count"] + if payload["representative_interface_count"] + else 1.0 + ), + time.monotonic() - started, + ) + return payload -def run_batch_searches( - *, +def _ligand_pocket_representative_source_signatures( data_dir: Path, - # TODO: : use large batches for run_batch_searches - pdb_ids: list[str], - scorer_cfg: DictConfig, -) -> None: - scorer, entry_ids, batch_db_dir = utils.get_scorer( - data_dir=data_dir, - pdb_ids=pdb_ids, - scorer_cfg=scorer_cfg, - load_entries=True, - ) - # TODO: convert get_similarity_scores.run_alignment to - # accept FoldseekConfig / MMSeqsConfig - for search_db in scorer_cfg.sub_databases: - LOG.info(f"make_scorers: run_alignments for {search_db}") - scorer.run_alignments( - entry_ids=entry_ids, - output_folder=batch_db_dir, - overwrite=True, - search_db=search_db, - ) - rmtree(batch_db_dir) +) -> dict[str, dict[str, int | str]]: + signatures: dict[str, dict[str, int | str]] = {} + for name in ["annotation_table.parquet", "entry_chains.parquet"]: + path = data_dir / "index" / name + stat = path.stat() + signatures[name] = { + "name": name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + return signatures -def scatter_missing_scores( - *, +def _completed_ligand_pocket_representatives( data_dir: Path, - batch_size: int, -) -> list[list[str]]: - present = utils.get_pdb_ids_in_scoring_dataset(data_dir=data_dir) - alns = utils.get_alns(data_dir=data_dir, mapped=True) - rerun = set() - for search_db, pdb_ids in present.items(): - aln_foldseek = alns[search_db]["foldseek"] - aln_mmseqs = alns[search_db]["mmseqs"] - aln = set(aln_foldseek).union(aln_mmseqs) - rerun |= aln.difference(pdb_ids) - run = sorted(rerun) - return [run[pos : pos + batch_size] for pos in range(0, len(run), batch_size)] +) -> dict[str, Any] | None: + manifest = read_json_cache( + data_dir / LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE + ) + expected = { + "representatives": ( + LIGAND_POCKET_REPRESENTATIVES_RELATIVE, + schemas.LIGAND_POCKET_REPRESENTATIVE_SCHEMA, + ), + "membership": ( + LIGAND_POCKET_MEMBERSHIP_RELATIVE, + schemas.LIGAND_POCKET_MEMBERSHIP_SCHEMA, + ), + "residues": ( + LIGAND_POCKET_RESIDUES_RELATIVE, + schemas.LIGAND_POCKET_RESIDUE_SCHEMA, + ), + } + try: + if ( + manifest is None + or manifest.get("residue_selection") != LIGAND_POCKET_RESIDUE_SELECTION + or manifest.get("sources") + != _ligand_pocket_representative_source_signatures(data_dir) + ): + return None + for key, (relative, schema) in expected.items(): + path = data_dir / relative + if not pq.read_schema(path).equals(schema) or manifest.get( + "outputs", {} + ).get(key) != _interface_representative_output_signature(path): + return None + except (OSError, TypeError, ValueError): + return None + return manifest -def make_batch_scores( +def make_ligand_pocket_representatives( *, data_dir: Path, - pdb_ids: list[str], - scorer_cfg: DictConfig, - force_update: bool, -) -> None: - scorer, entry_ids, _ = utils.get_scorer( - data_dir=data_dir, - pdb_ids=pdb_ids, - scorer_cfg=scorer_cfg, + scratch_dir: Path | None, + threads: int, + force_update: bool = False, + memory_limit: str = "64GB", +) -> dict[str, Any]: + """Group exact protein-pocket copies and retain ligand and residue mappings.""" + current = _completed_ligand_pocket_representatives(data_dir) + if not force_update and current is not None: + LOG.info( + "make_ligand_pocket_representatives: reusing %d representatives " + "for %d shape-comparable ligands", + current["representative_ligand_count"], + current["ligand_count"], + ) + return current + + import duckdb + + sources = _ligand_pocket_representative_source_signatures(data_dir) + annotation = data_dir / "index" / "annotation_table.parquet" + chains = data_dir / "index" / "entry_chains.parquet" + working_root = (scratch_dir or data_dir / "scratch") / "ligand-representatives" + if working_root.exists(): + rmtree(working_root) + working_root.mkdir(parents=True) + temporary_paths = { + "representatives": working_root / LIGAND_POCKET_REPRESENTATIVES_RELATIVE.name, + "membership": working_root / LIGAND_POCKET_MEMBERSHIP_RELATIVE.name, + "residues": working_root / LIGAND_POCKET_RESIDUES_RELATIVE.name, + } + started = time.monotonic() + LOG.info("make_ligand_pocket_representatives: grouping ligand pockets") + connection = duckdb.connect() + collate._configure_duckdb( + connection, threads=threads, memory_limit=memory_limit, scratch_dir=working_root + ) + connection.sql( + dedent( + f""" + CREATE TEMP TABLE protein_receptors AS + SELECT entry_pdb_id, chain_asym_id, chain_auth_id + FROM read_parquet('{chains.as_posix()}') + WHERE chain_receptor_type = 'protein'; + + CREATE TEMP TABLE eligible_ligands AS + SELECT + entry_pdb_id, + system_id, + ligand_id, + ligand_asym_id, + coalesce(ligand_is_shape_comparable, false) + AS ligand_is_shape_comparable, + ligand_protein_chains_asym_id, + ligand_neighboring_residues, + ligand_interactions + FROM read_parquet('{annotation.as_posix()}') + WHERE system_type = 'holo' AND ligand_is_proper; + + CREATE TEMP TABLE receptor_sets AS + SELECT + ligands.entry_pdb_id, + ligands.ligand_id, + list_sort(list_distinct(list(receptors.chain_asym_id))) + AS receptor_chain_asym_ids + FROM eligible_ligands AS ligands, + unnest(ligands.ligand_protein_chains_asym_id) + AS instances(instance_chain) + INNER JOIN protein_receptors AS receptors + ON ligands.entry_pdb_id = receptors.entry_pdb_id + AND split_part(instance_chain, '.', 2) = receptors.chain_asym_id + GROUP BY ligands.entry_pdb_id, ligands.ligand_id; + + CREATE TEMP TABLE canonical_receptor_sets AS + SELECT + *, + min(ligand_id) OVER ( + PARTITION BY entry_pdb_id, receptor_chain_asym_ids + )::VARCHAR AS receptor_set_id + FROM receptor_sets; + + CREATE TEMP TABLE normalized_pockets AS + SELECT + ligands.ligand_id, + list_sort(list_distinct(list( + split_part(neighbor, '.', 2) + ))) AS pocket_residues + FROM eligible_ligands AS ligands + INNER JOIN canonical_receptor_sets AS receptor_sets USING (ligand_id), + unnest(ligands.ligand_neighboring_residues) + AS residues(neighbor) + WHERE list_contains( + receptor_sets.receptor_chain_asym_ids, + split_part(split_part(neighbor, '.', 2), '_', 1) + ) + GROUP BY ligands.ligand_id; + + CREATE TEMP TABLE normalized_interactions AS + SELECT + ligands.ligand_id, + list_sort(list(split_part(interaction, '.', 2))) AS interactions + FROM eligible_ligands AS ligands + INNER JOIN canonical_receptor_sets AS receptor_sets USING (ligand_id), + unnest(ligands.ligand_interactions) + AS interaction_rows(interaction) + WHERE list_contains( + receptor_sets.receptor_chain_asym_ids, + split_part(split_part(interaction, '.', 2), '_', 1) + ) + GROUP BY ligands.ligand_id; + + CREATE TEMP TABLE normalized_ligands AS + SELECT + ligands.entry_pdb_id, + ligands.system_id, + ligands.ligand_id, + ligands.ligand_asym_id, + ligands.ligand_is_shape_comparable, + receptors.receptor_set_id, + receptors.receptor_chain_asym_ids, + coalesce(pockets.pocket_residues, []::VARCHAR[]) + AS pocket_residues, + coalesce(interactions.interactions, []::VARCHAR[]) + AS interactions + FROM eligible_ligands AS ligands + INNER JOIN canonical_receptor_sets AS receptors USING (ligand_id) + LEFT JOIN normalized_pockets AS pockets USING (ligand_id) + LEFT JOIN normalized_interactions AS interactions USING (ligand_id); + + CREATE TEMP TABLE representative_groups AS + SELECT + min(ligand_id)::VARCHAR AS representative_ligand_id, + arg_min(system_id, ligand_id)::VARCHAR AS representative_system_id, + entry_pdb_id, + ligand_asym_id, + ligand_is_shape_comparable, + receptor_set_id, + receptor_chain_asym_ids, + pocket_residues, + interactions + FROM normalized_ligands + GROUP BY + entry_pdb_id, + ligand_asym_id, + ligand_is_shape_comparable, + receptor_set_id, + receptor_chain_asym_ids, + pocket_residues, + interactions; + + COPY ( + SELECT * FROM representative_groups + ORDER BY representative_ligand_id + ) TO '{temporary_paths["representatives"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + + COPY ( + SELECT + ligands.system_id, + ligands.ligand_id, + representatives.representative_system_id, + representatives.representative_ligand_id + FROM normalized_ligands AS ligands + INNER JOIN representative_groups AS representatives + ON ligands.entry_pdb_id = representatives.entry_pdb_id + AND ligands.ligand_asym_id = representatives.ligand_asym_id + AND ligands.ligand_is_shape_comparable + = representatives.ligand_is_shape_comparable + AND ligands.receptor_set_id = representatives.receptor_set_id + AND ligands.receptor_chain_asym_ids + = representatives.receptor_chain_asym_ids + AND ligands.pocket_residues = representatives.pocket_residues + AND ligands.interactions = representatives.interactions + ORDER BY ligands.ligand_id + ) TO '{temporary_paths["membership"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + + COPY ( + WITH interaction_residues AS ( + SELECT DISTINCT + ligands.ligand_id, + split_part(interaction, '_', 1) AS chain_instance, + try_cast(split_part(interaction, '_', 2) AS INTEGER) + AS residue_label_seq_id + FROM eligible_ligands AS ligands, + unnest(ligands.ligand_interactions) + AS interaction_rows(interaction) + WHERE try_cast(split_part(interaction, '_', 2) AS INTEGER) + IS NOT NULL + ), + parsed_pockets AS ( + SELECT + ligands.entry_pdb_id, + ligands.system_id, + ligands.ligand_id, + split_part(residue, '_', 1) AS chain_instance, + split_part(split_part(residue, '_', 1), '.', 2) + AS chain_asym_id, + try_cast(split_part(residue, '_', 2) AS INTEGER) + AS residue_label_seq_id, + try_cast(split_part(residue, '_', 3) AS INTEGER) + AS residue_index, + coalesce( + nullif(split_part(residue, '_', 4), ''), + split_part(residue, '_', 2) + ) AS residue_auth_seq_id, + coalesce( + nullif(split_part(residue, '_', 5), ''), '.' + ) AS residue_insertion_code + FROM eligible_ligands AS ligands, + unnest(ligands.ligand_neighboring_residues) + AS pocket_rows(residue) + ) + SELECT DISTINCT + pockets.entry_pdb_id::VARCHAR AS entry_pdb_id, + pockets.system_id::VARCHAR AS system_id, + pockets.ligand_id::VARCHAR AS ligand_id, + pockets.chain_instance::VARCHAR AS chain_instance, + pockets.chain_asym_id::VARCHAR AS chain_asym_id, + receptors.chain_auth_id::VARCHAR AS chain_auth_id, + pockets.residue_label_seq_id::INTEGER + AS residue_label_seq_id, + pockets.residue_index::INTEGER AS residue_index, + pockets.residue_auth_seq_id::VARCHAR AS residue_auth_seq_id, + pockets.residue_insertion_code::VARCHAR + AS residue_insertion_code, + (interactions.ligand_id IS NOT NULL)::BOOLEAN AS is_pli + FROM parsed_pockets AS pockets + INNER JOIN protein_receptors AS receptors + ON pockets.entry_pdb_id = receptors.entry_pdb_id + AND pockets.chain_asym_id = receptors.chain_asym_id + LEFT JOIN interaction_residues AS interactions + ON pockets.ligand_id = interactions.ligand_id + AND pockets.chain_instance = interactions.chain_instance + AND pockets.residue_label_seq_id + = interactions.residue_label_seq_id + WHERE pockets.residue_label_seq_id IS NOT NULL + AND pockets.residue_index IS NOT NULL + ORDER BY + pockets.ligand_id, + pockets.chain_instance, + pockets.residue_label_seq_id + ) TO '{temporary_paths["residues"].as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100000 + ); + """ + ) + ) + connection.close() + LOG.info( + "make_ligand_pocket_representatives: DuckDB grouping complete " + "elapsed_seconds=%.1f", + time.monotonic() - started, + ) + + expected = { + "representatives": ( + LIGAND_POCKET_REPRESENTATIVES_RELATIVE, + schemas.LIGAND_POCKET_REPRESENTATIVE_SCHEMA, + ), + "membership": ( + LIGAND_POCKET_MEMBERSHIP_RELATIVE, + schemas.LIGAND_POCKET_MEMBERSHIP_SCHEMA, + ), + "residues": ( + LIGAND_POCKET_RESIDUES_RELATIVE, + schemas.LIGAND_POCKET_RESIDUE_SCHEMA, + ), + } + for key, (_, schema) in expected.items(): + observed = pq.read_schema(temporary_paths[key]) + if not observed.equals(schema): + rmtree(working_root) + raise ValueError( + f"ligand pocket representative {key} has unexpected schema: {observed}" + ) + ligand_count = pq.ParquetFile(temporary_paths["membership"]).metadata.num_rows + representative_count = pq.ParquetFile( + temporary_paths["representatives"] + ).metadata.num_rows + pocket_residue_count = pq.ParquetFile(temporary_paths["residues"]).metadata.num_rows + if _ligand_pocket_representative_source_signatures(data_dir) != sources: + rmtree(working_root) + raise RuntimeError("entry indexes changed while making ligand representatives") + + outputs: dict[str, dict[str, int | str]] = {} + for key, (relative, _) in expected.items(): + target = data_dir / relative + target.parent.mkdir(parents=True, exist_ok=True) + install = target.with_suffix(target.suffix + ".tmp") + copyfile(temporary_paths[key], install) + install.replace(target) + outputs[key] = _interface_representative_output_signature(target) + rmtree(working_root) + payload = { + "status": "complete", + "residue_selection": LIGAND_POCKET_RESIDUE_SELECTION, + "sources": sources, + "outputs": outputs, + "ligand_count": ligand_count, + "representative_ligand_count": representative_count, + "pocket_residue_count": pocket_residue_count, + } + write_json_atomic( + data_dir / LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE, + payload, + ) + LOG.info( + "make_ligand_pocket_representatives: complete ligands=%d " + "representatives=%d reduction=%.2fx elapsed_seconds=%.1f", + ligand_count, + representative_count, + ligand_count / representative_count if representative_count else 1.0, + time.monotonic() - started, + ) + return payload + + +def _completed_alignment_chain_lookup( + data_dir: Path, +) -> dict[str, int | str] | None: + lookup = data_dir / ALIGNMENT_CHAIN_LOOKUP_RELATIVE + manifest = data_dir / ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE + try: + if ( + _completed_ligand_pocket_representatives(data_dir) is None + or _completed_interface_representatives(data_dir) is None + ): + return None + stat = lookup.stat() + columns = set(pq.read_schema(lookup).names) + input_signatures = _alignment_chain_lookup_input_signatures(data_dir) + except (OSError, TypeError, ValueError): + return None + expected_columns = { + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "selected_residue_numbers", + "selected_residue_indices", + } + output: dict[str, int | str] = { + "name": lookup.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + if not expected_columns.issubset(columns): + return None + try: + payload = json.loads(manifest.read_text()) + except (OSError, TypeError, ValueError): + return None + if payload.get("inputs") != input_signatures or payload.get("output") != output: + return None + return output + + +def _alignment_chain_lookup_input_signatures( + data_dir: Path, +) -> dict[str, dict[str, int | str]]: + signatures: dict[str, dict[str, int | str]] = {} + for name in [ + LIGAND_POCKET_REPRESENTATIVES_RELATIVE.name, + INTERFACE_HALF_REPRESENTATIVES_RELATIVE.name, + "entry_chains.parquet", + ]: + path = data_dir / "index" / name + stat = path.stat() + signatures[name] = { + "name": name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + return signatures + + +def _write_alignment_chain_lookup_manifest(data_dir: Path) -> None: + lookup = data_dir / ALIGNMENT_CHAIN_LOOKUP_RELATIVE + stat = lookup.stat() + manifest = data_dir / ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE + temporary = manifest.with_suffix(manifest.suffix + ".tmp") + temporary.write_text( + json.dumps( + { + "inputs": _alignment_chain_lookup_input_signatures(data_dir), + "output": { + "name": lookup.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + }, + }, + indent=2, + sort_keys=True, + ) + + "\n" + ) + temporary.replace(manifest) + + +def _refresh_representative_source_manifests(data_dir: Path) -> None: + """Record index-only enrichments without rebuilding unchanged representatives.""" + ligand_manifest_path = data_dir / LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE + ligand_manifest = read_json_cache(ligand_manifest_path) + interface_manifest_path = data_dir / INTERFACE_REPRESENTATIVES_MANIFEST_RELATIVE + interface_manifest = read_json_cache(interface_manifest_path) + if ligand_manifest is None or interface_manifest is None: + raise RuntimeError( + "representative source manifests disappeared during finalization" + ) + ligand_manifest["sources"] = _ligand_pocket_representative_source_signatures( + data_dir + ) + interface_manifest["source"] = _interface_representative_source_signature(data_dir) + write_json_atomic(ligand_manifest_path, ligand_manifest) + write_json_atomic(interface_manifest_path, interface_manifest) + + +def make_alignment_chain_lookup( + *, + data_dir: Path, + scratch_dir: Path | None, + threads: int, + force_update: bool = False, + memory_limit: str = "64GB", +) -> Path: + """Build the compact chain and selected-residue map used by every shard.""" + make_ligand_pocket_representatives( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=threads, + force_update=force_update, + memory_limit=memory_limit, + ) + make_interface_representatives( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=threads, + force_update=force_update, + memory_limit=memory_limit, + ) + lookup = data_dir / ALIGNMENT_CHAIN_LOOKUP_RELATIVE + if not force_update and _completed_alignment_chain_lookup(data_dir) is not None: + manifest = data_dir / ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE + if not manifest.is_file(): + _write_alignment_chain_lookup_manifest(data_dir) + LOG.info(f"make_alignment_chain_lookup: reusing {lookup}") + return lookup + + import duckdb + + input_signatures = _alignment_chain_lookup_input_signatures(data_dir) + working_root = (scratch_dir or data_dir / "scratch") / "alignment-chain-lookup" + working_root.mkdir(exist_ok=True, parents=True) + temporary = working_root / lookup.name + temporary.unlink(missing_ok=True) + ligand_representatives = ( + data_dir / LIGAND_POCKET_REPRESENTATIVES_RELATIVE + ).as_posix() + interfaces = (data_dir / INTERFACE_HALF_REPRESENTATIVES_RELATIVE).as_posix() + chains = (data_dir / "index" / "entry_chains.parquet").as_posix() + con = duckdb.connect() + collate._configure_duckdb( + con, threads=threads, memory_limit=memory_limit, scratch_dir=working_root + ) + con.sql( + dedent( + f""" + COPY ( + WITH protein_chains AS ( + SELECT entry_pdb_id, chain_asym_id, chain_auth_id + FROM read_parquet('{chains}') + WHERE chain_receptor_type = 'protein' + AND chain_auth_id IS NOT NULL + ), + ligand_pocket_residues AS ( + SELECT + representatives.entry_pdb_id, + split_part(neighbor, '_', 1) AS chain_asym_id, + CAST(split_part(neighbor, '_', 2) AS INTEGER) + AS residue_number, + CAST(split_part(neighbor, '_', 3) AS INTEGER) + AS residue_index + FROM read_parquet('{ligand_representatives}') + AS representatives, + UNNEST(representatives.pocket_residues) + AS residues(neighbor) + ), + interface_residues AS ( + SELECT + entry_pdb_id, + chain_asym_id, + unnest(residue_numbers) + AS residue_number, + unnest(residue_indices) + AS residue_index + FROM read_parquet('{interfaces}') + ), + selected_residues AS ( + SELECT * FROM ligand_pocket_residues + UNION ALL + SELECT * FROM interface_residues + ), + canonical_selected_residues AS ( + SELECT + entry_pdb_id, + chain_asym_id, + residue_index, + min(residue_number) AS residue_number + FROM selected_residues + GROUP BY entry_pdb_id, chain_asym_id, residue_index + ), + selected_mapping AS ( + SELECT + entry_pdb_id, + chain_asym_id, + list(residue_number ORDER BY residue_index) + AS selected_residue_numbers, + list(residue_index ORDER BY residue_index) + AS selected_residue_indices + FROM canonical_selected_residues + GROUP BY entry_pdb_id, chain_asym_id + ) + SELECT + c.entry_pdb_id, + c.chain_asym_id, + c.chain_auth_id, + coalesce(p.selected_residue_numbers, []::INTEGER[]) + AS selected_residue_numbers, + coalesce(p.selected_residue_indices, []::INTEGER[]) + AS selected_residue_indices + FROM protein_chains c + LEFT JOIN selected_mapping p + USING (entry_pdb_id, chain_asym_id) + ORDER BY c.entry_pdb_id, c.chain_asym_id + ) TO '{temporary.as_posix()}' + (FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 100_000); + """ + ) + ) + lookup_is_unchanged = False + if lookup.is_file(): + lookup_schema = pq.read_schema(lookup) + temporary_schema = pq.read_schema(temporary) + if lookup_schema.equals(temporary_schema): + difference_count = con.sql( + dedent( + f""" + SELECT count(*) FROM ( + (SELECT * FROM read_parquet('{lookup.as_posix()}') + EXCEPT ALL + SELECT * FROM read_parquet('{temporary.as_posix()}')) + UNION ALL + (SELECT * FROM read_parquet('{temporary.as_posix()}') + EXCEPT ALL + SELECT * FROM read_parquet('{lookup.as_posix()}')) + ) + """ + ) + ).fetchone() + lookup_is_unchanged = difference_count == (0,) + con.close() + if _alignment_chain_lookup_input_signatures(data_dir) != input_signatures: + temporary.unlink(missing_ok=True) + raise RuntimeError("entry indexes changed while building chain lookup") + if lookup_is_unchanged: + temporary.unlink(missing_ok=True) + _write_alignment_chain_lookup_manifest(data_dir) + LOG.info( + "make_alignment_chain_lookup: refreshed unchanged lookup input signatures" + ) + return lookup + lookup.parent.mkdir(exist_ok=True, parents=True) + install_path = lookup.with_suffix(lookup.suffix + ".tmp") + copyfile(temporary, install_path) + install_path.replace(lookup) + temporary.unlink(missing_ok=True) + _write_alignment_chain_lookup_manifest(data_dir) + return lookup + + +def compute_ligand_fingerprints( + *, + data_dir: Path, + cofactor_similarity_threshold: float = 90.0, + retain_score_shards: bool = False, +) -> None: + """Fingerprint unique ligand SMILES and annotate cofactor similarity.""" + LOG.info("compute_ligand_fingerprints: running") + get_similarity_scores.compute_ligand_fingerprints( + data_dir=data_dir, + cofactor_similarity_threshold=cofactor_similarity_threshold, + retain_score_shards=retain_score_shards, + ) + + +def scatter_make_ligand_scores( + *, + data_dir: Path, + batch_size: int, + number_id_col: str = "ligand_smiles_id", +) -> list[list[int]]: + """Scatter the unique-SMILES fingerprint node IDs.""" + ligands = pd.read_parquet( + data_dir / "fingerprints" / "ligands_per_smiles.parquet", + columns=[number_id_col], + )[number_id_col].to_list() + LOG.info(f"scatter_make_ligand_scores: found {len(ligands)} ligands") + chunks = [ + ligands[pos : pos + batch_size] for pos in range(0, len(ligands), batch_size) + ] + return chunks or [[]] + + +def make_ligand_scores( + *, + data_dir: Path, + ligand_ids: list[int], + minimum_similarity: float = 30.0, + number_id_col: str = "ligand_smiles_id", +) -> None: + if not ligand_ids: + LOG.info("make_ligand_scores: no ligand nodes to score") + return + hashid = utils.hash_contents([str(i) for i in ligand_ids]) + output_path = data_dir / "ligand_scores" / f"{hashid}.parquet" + output_path.parent.mkdir(exist_ok=True, parents=True) + get_similarity_scores.ligand_scores( + ligand_ids=ligand_ids, + data_dir=data_dir, + output_path=output_path, + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + ) + + +def scatter_make_mhfp6_scores( + *, + data_dir: Path, + batch_size: int, + number_id_col: str = "ligand_smiles_id", +) -> list[list[int]]: + """Scatter the unique-SMILES MHFP6 fingerprint node IDs.""" + ligands = pd.read_parquet( + data_dir / "fingerprints" / get_similarity_scores.MHFP6_FINGERPRINT_FILE, + columns=[number_id_col], + )[number_id_col].to_list() + LOG.info(f"scatter_make_mhfp6_scores: found {len(ligands)} ligands") + chunks = [ + ligands[pos : pos + batch_size] for pos in range(0, len(ligands), batch_size) + ] + return chunks or [[]] + + +def make_mhfp6_scores( + *, + data_dir: Path, + ligand_ids: list[int], + minimum_similarity: float = 30.0, + number_id_col: str = "ligand_smiles_id", +) -> None: + if not ligand_ids: + LOG.info("make_mhfp6_scores: no ligand nodes to score") + return + hashid = utils.hash_contents([str(i) for i in ligand_ids]) + output_path = ( + data_dir / get_similarity_scores.MHFP6_SCORES_DIR / f"{hashid}.parquet" + ) + output_path.parent.mkdir(exist_ok=True, parents=True) + get_similarity_scores.mhfp6_ligand_scores( + ligand_ids=ligand_ids, + data_dir=data_dir, + output_path=output_path, + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + ) + + +def annotate_ligand_similarity( + *, + data_dir: Path, + minimum_similarity: float = 30.0, + number_id_col: str = "ligand_smiles_id", +) -> None: + """Write ligand identifiers and cofactor annotations.""" + get_similarity_scores.annotate_ligand_similarity( + data_dir=data_dir, + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ) + + +def make_ligand_mmp_pairs( + *, + data_dir: Path, + scratch_dir: Path, + threads: int, + force_update: bool = False, +) -> Path: + """Write the unique-SMILES matched-molecular-pair release table.""" + return mmpdb_utils.make_ligand_mmp_pairs( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=threads, + force_update=force_update, + ) + + +def make_ccd_ligand_dbs( + *, + data_dir: Path, + scratch_dir: Path, + threads: int, + force_update: bool = False, + minimum_similarity: float = 30.0, + build_parity_scores: bool = False, +) -> Path: + """Build the CCD-anchored MMP/ECFP4 databases and the ligand-to-CCD match sidecar.""" + ccd_ligand_dbs.make_ccd_ligand_dbs( + data_dir=data_dir, + scratch_dir=scratch_dir, + threads=threads, + force_update=force_update, + minimum_similarity=minimum_similarity, + build_parity_scores=build_parity_scores, + ) + return ccd_ligand_dbs.make_ligand_ccd_match(data_dir=data_dir) + + +def _interface_scoring_chain_keys(data_dir: Path) -> pd.DataFrame: + """Return entry/asym keys used by a published protein interface.""" + interface_path = data_dir / "index" / "interface_annotation_table.parquet" + if not interface_path.is_file(): + return pd.DataFrame( + columns=["entry_pdb_id", "chain_asym_id", "chain_is_interface"] + ) + interfaces = pd.read_parquet( + interface_path, + columns=["entry_pdb_id", "interface_chain_1", "interface_chain_2"], + ) + interface_keys = pd.concat( + [ + interfaces[["entry_pdb_id", column]].rename( + columns={column: "instance_chain"} + ) + for column in ["interface_chain_1", "interface_chain_2"] + ], + ignore_index=True, + ) + interface_keys["chain_asym_id"] = ( + interface_keys.pop("instance_chain").astype(str).str.split(".", n=1).str[-1] + ) + interface_keys = interface_keys.drop_duplicates() + interface_keys["chain_is_interface"] = True + return interface_keys + + +def _protein_scoring_chains(data_dir: Path) -> pd.DataFrame: + """Return protein chains used by a ligand receptor or protein interface.""" + chain_path = data_dir / "index" / "entry_chains.parquet" + chains = pd.read_parquet( + chain_path, + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_receptor_type", + "chain_is_holo", + ], + ) + chains = chains.merge( + _interface_scoring_chain_keys(data_dir), + on=["entry_pdb_id", "chain_asym_id"], + how="left", + ) + return chains.loc[ + chains["chain_receptor_type"].fillna("").astype(str).eq("protein") + & ( + chains["chain_is_holo"].fillna(False).astype(bool) + | chains["chain_is_interface"].eq(True) + ) + ].copy() + + +def _monomer_scoring_chains(data_dir: Path) -> pd.DataFrame: + """Return protein chains absent from pocket/interface search targets.""" + chains = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + "chain_is_ligand_like", + ], + ) + chains = chains.loc[ + chains["chain_receptor_type"].eq("protein") + & ~chains["chain_is_ligand_like"].fillna(False).astype(bool) + & chains["chain_auth_id"].notna() + ] + holo = _protein_scoring_chains(data_dir)[["entry_pdb_id", "chain_asym_id"]] + return ( + chains.merge( + holo.drop_duplicates(), + on=["entry_pdb_id", "chain_asym_id"], + how="left", + indicator=True, + ) + .loc[lambda rows: rows["_merge"].eq("left_only")] + .drop(columns="_merge") + ) + + +def _ligand_apo_query_chains(data_dir: Path) -> pd.DataFrame: + """Return proper-ligand protein receptor chains used as apo queries.""" + from plinder.data.linked_apo import ligand_holo_chain_keys + + holo_keys = ligand_holo_chain_keys(data_dir / "index" / "annotation_table.parquet") + chains = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + ], + ) + chains = chains.merge( + holo_keys, + on=["entry_pdb_id", "chain_asym_id"], + how="inner", + validate="one_to_one", + ) + return ( + chains.loc[ + chains["chain_receptor_type"] + .fillna("") + .astype(str) + .str.lower() + .eq("protein") + & chains["chain_auth_id"].notna(), + ["entry_pdb_id", "chain_asym_id", "chain_auth_id"], + ] + .drop_duplicates(ignore_index=True) + .sort_values(["entry_pdb_id", "chain_asym_id"], ignore_index=True) + ) + + +def _linked_apo_query_chains(data_dir: Path) -> pd.DataFrame: + """Return the union of ligand-pocket and protein-interface apo queries.""" + ligand_queries = _ligand_apo_query_chains(data_dir) + interface_queries = _interface_apo_query_chains(data_dir) + return ( + pd.concat([ligand_queries, interface_queries], ignore_index=True) + .drop_duplicates(["entry_pdb_id", "chain_asym_id"], ignore_index=True) + .sort_values(["entry_pdb_id", "chain_asym_id"], ignore_index=True) + ) + + +def _interface_apo_query_chains(data_dir: Path) -> pd.DataFrame: + """Return protein chains used by a published protein interface.""" + interface_keys = _interface_scoring_chain_keys(data_dir) + if interface_keys.empty: + return pd.DataFrame(columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"]) + chains = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_receptor_type", + ], + ) + chains = chains.merge( + interface_keys[["entry_pdb_id", "chain_asym_id"]], + on=["entry_pdb_id", "chain_asym_id"], + how="inner", + validate="one_to_one", + ) + return ( + chains.loc[ + chains["chain_receptor_type"] + .fillna("") + .astype(str) + .str.lower() + .eq("protein") + & chains["chain_auth_id"].notna(), + ["entry_pdb_id", "chain_asym_id", "chain_auth_id"], + ] + .drop_duplicates(ignore_index=True) + .sort_values(["entry_pdb_id", "chain_asym_id"], ignore_index=True) + ) + + +def _apo_query_auth_ids( + data_dir: Path, pdb_ids: Sequence[str], *, search_db: str +) -> dict[str, set[str]]: + """Load query chain IDs for one of the two apo searches.""" + from plinder.data.pipeline.score import ( + INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + LINKED_APO_QUERY_MANIFEST_RELATIVE, + ) + + relative = ( + LINKED_APO_QUERY_MANIFEST_RELATIVE + if search_db == "apo" + else INTERFACE_APO_QUERY_MANIFEST_RELATIVE + ) + manifest = data_dir / relative + if pq.ParquetFile(manifest).metadata.num_rows == 0: + return {} + chains = pd.read_parquet( + manifest, + columns=["pdb_id", "chain_auth_id"], + filters=[("pdb_id", "in", list(pdb_ids))], + ).rename(columns={"pdb_id": "entry_pdb_id"}) + return { + str(pdb_id): set(rows["chain_auth_id"].astype(str)) + for pdb_id, rows in chains.groupby("entry_pdb_id", sort=False) + } + + +def _apo_search_signature( + data_dir: Path, + *, + pdb_id: str, + search_db: str, + alignment_type: str, + query_chain_auth_ids: set[str], + search_settings: dict[str, float | int], +) -> dict[str, Any]: + """Describe the inputs and settings used by an apo search.""" + selection_path = ( + data_dir / "dbs" / "subdbs" / f"{search_db}_{alignment_type}" / "selection.json" + ) + selection = read_json_cache(selection_path) + if not isinstance(selection, dict): + raise FileNotFoundError( + f"missing apo target selection metadata: {selection_path}" + ) + target_database = selection.get("target_database") + if not isinstance(target_database, dict) or not target_database.get("sha256"): + raise ValueError( + f"apo target selection lacks a content fingerprint: {selection_path}" + ) + target_selection = { + key: value for key, value in selection.items() if key != "source_lookup" + } + return { + "query_entry": pdb_id, + "query_chain_auth_ids": sorted(query_chain_auth_ids), + "search_settings": search_settings, + "target_selection": target_selection, + } + + +def _apo_search_settings(config: DictConfig) -> dict[str, float | int]: + """Return the command settings that affect an apo alignment search.""" + return { + "evalue": float(config.evalue), + "sensitivity": float(config.sensitivity), + "max_seqs": int(config.max_seqs), + "coverage": get_similarity_scores.APO_SEARCH_COVERAGE, + "min_seq_id": get_similarity_scores.APO_SEARCH_MIN_SEQ_ID, + } + + +def _apo_search_metadata(signature: dict[str, Any]) -> bytes: + return json.dumps(signature, sort_keys=True, separators=(",", ":")).encode() + + +def _apo_search_is_current(output: Path, signature: dict[str, Any]) -> bool: + metadata = pq.read_schema(output).metadata or {} + encoded = metadata.get(APO_SEARCH_METADATA_KEY) + if encoded is None: + raise ValueError(f"apo search output is missing input metadata: {output}") + stored = json.loads(encoded) + if not isinstance(stored, dict): + raise ValueError(f"apo search output has invalid input metadata: {output}") + return stored == signature + + +def _apo_scoring_chains(data_dir: Path) -> pd.DataFrame: + """Return candidate chains for ligand-relative apo links.""" + from plinder.data.linked_apo import ligand_holo_chain_keys + + if _ligand_apo_query_chains(data_dir).empty: + return pd.DataFrame(columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"]) + chains = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "chain_entity_id", + "chain_receptor_type", + "chain_is_ligand_like", + ], + ) + holo_keys = ligand_holo_chain_keys(data_dir / "index" / "annotation_table.parquet") + holo_keys["chain_is_holo"] = True + chains = chains.merge( + holo_keys, + on=["entry_pdb_id", "chain_asym_id"], + how="left", + validate="one_to_one", + ) + holo = chains["chain_is_holo"].eq(True) + entity_ids = chains["chain_entity_id"].astype("string") + usable_entity = entity_ids.notna() & entity_ids.str.strip().ne("") + holo_entities = chains.loc[ + holo & usable_entity, ["entry_pdb_id", "chain_entity_id"] + ].drop_duplicates() + holo_entities["entity_is_holo"] = True + chains = chains.merge( + holo_entities, + on=["entry_pdb_id", "chain_entity_id"], + how="left", + validate="many_to_one", + ) + chains = chains.loc[ + chains["chain_receptor_type"].fillna("").astype(str).eq("protein") + & ~holo + & ~chains["chain_is_ligand_like"].fillna(False).astype(bool) + & chains["entity_is_holo"].ne(True) + & chains["chain_auth_id"].notna() + ].copy() + receptor_chains = pd.read_parquet( + data_dir / "index" / "entry_biounit_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_role"], + ) + receptor_chains = receptor_chains.loc[ + receptor_chains["chain_role"].fillna("").astype(str).str.lower().eq("receptor"), + ["entry_pdb_id", "chain_asym_id"], + ].drop_duplicates() + ligand_apo = chains.merge( + receptor_chains, + on=["entry_pdb_id", "chain_asym_id"], + how="inner", + validate="one_to_one", + ) + return ligand_apo[["entry_pdb_id", "chain_asym_id", "chain_auth_id"]].sort_values( + ["entry_pdb_id", "chain_asym_id"], ignore_index=True + ) + + +def _interface_apo_scoring_chains(data_dir: Path) -> pd.DataFrame: + """Return candidate chains for interface-relative apo links.""" + from plinder.data.interface_apo import build_interface_apo_candidate_manifest + + if _interface_apo_query_chains(data_dir).empty: + return pd.DataFrame(columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"]) + candidates = build_interface_apo_candidate_manifest( + data_dir / "index" / "entry_chains.parquet", + biounit_chains=data_dir / "index" / "entry_biounit_chains.parquet", + entry_metadata=data_dir / "index" / "entry_metadata.parquet", + ).rename( + columns={ + "source_entry_id": "entry_pdb_id", + "source_chain_asym_id": "chain_asym_id", + "source_chain_auth_id": "chain_auth_id", + } + ) + return ( + candidates[["entry_pdb_id", "chain_asym_id", "chain_auth_id"]] + .drop_duplicates(ignore_index=True) + .sort_values(["entry_pdb_id", "chain_asym_id"], ignore_index=True) + ) + + +def scatter_protein_scoring( + *, + data_dir: Path, + batch_size: int, + two_char_codes: list[str], + pdb_ids: list[str], + search_dbs: Sequence[str] = ("holo",), +) -> list[list[str]]: + """Split protein-containing release entries into search batches. + + Parameters + ---------- + data_dir : Path + the root plinder dir + batch_size : int + how many codes to put in a chunk + two_char_codes : list[str], default=[] + only consider particular codes + pdb_ids : list[str], default=[] + only consider particular pdb IDs + + Returns + ------- + codes : list[list[str]] + list of lists of chunks of two character codes + """ + if batch_size < 1: + raise ValueError("batch_size must be positive") + chains = ( + _linked_apo_query_chains(data_dir) + if set(search_dbs) == {"apo"} + else _protein_scoring_chains(data_dir) + ) + protein_entries = set(chains["entry_pdb_id"].astype(str)) + selected_pdb_ids = [normalize_pdb_id(pdb_id) for pdb_id in pdb_ids] + if selected_pdb_ids: + selected = sorted(protein_entries.intersection(selected_pdb_ids)) + else: + selected_codes = {str(code).lower() for code in two_char_codes} + selected = sorted( + pdb_id + for pdb_id in protein_entries + if not selected_codes or pdb_id[1:3] in selected_codes + ) + LOG.info(f"scatter_protein_scoring: found {len(selected)} protein PDB IDs") + chunks = [ + selected[pos : pos + batch_size] for pos in range(0, len(selected), batch_size) + ] + return chunks or [[]] + + +def run_batch_searches( + *, + data_dir: Path, + pdb_ids: list[str], + scorer_cfg: DictConfig, + foldseek_cfg: DictConfig, + mmseqs_cfg: DictConfig, + cpu: int, + scratch_dir: Path, + alignment_types: Sequence[str] | None = None, + search_databases: Sequence[str] | None = None, + force_update: bool = False, + target_database_dir: Path | None = None, + query_database_dir: Path | None = None, + result_database_dir: Path | None = None, +) -> None: + selected_alignment_types = list(alignment_types or ["foldseek", "mmseqs"]) + selected_search_databases = list(search_databases or scorer_cfg.sub_databases) + if search_databases is None and "apo" in selected_search_databases: + selected_search_databases.insert( + selected_search_databases.index("apo") + 1, "interface_apo" + ) + for search_db in selected_search_databases: + apo_query_chains = ( + _apo_query_auth_ids(data_dir, pdb_ids, search_db=search_db) + if search_db in {"apo", "interface_apo"} + else {} + ) + eligible_pdb_ids = ( + [pdb_id for pdb_id in pdb_ids if pdb_id in apo_query_chains] + if search_db in {"apo", "interface_apo"} + else pdb_ids + ) + for alignment_type in selected_alignment_types: + search_config = foldseek_cfg if alignment_type == "foldseek" else mmseqs_cfg + output_dir = ( + (result_database_dir or data_dir / "dbs/subdbs") + / f"{search_db}_{alignment_type}" + / "aln" + ) + apo_signatures = ( + { + pdb_id: _apo_search_signature( + data_dir, + pdb_id=pdb_id, + search_db=search_db, + alignment_type=alignment_type, + query_chain_auth_ids=apo_query_chains[pdb_id], + search_settings=_apo_search_settings(search_config), + ) + for pdb_id in eligible_pdb_ids + } + if search_db in {"apo", "interface_apo"} + else {} + ) + pending = [] + for pdb_id in eligible_pdb_ids: + output = output_dir / f"{pdb_id}.parquet" + current = not force_update and output.is_file() + if current and search_db in {"apo", "interface_apo"}: + current = current and _apo_search_is_current( + output, apo_signatures[pdb_id] + ) + if not current: + pending.append(pdb_id) + if not pending: + LOG.info( + f"run_batch_searches: all {len(eligible_pdb_ids)} {search_db} " + f"{alignment_type} queries are complete" + ) + continue + LOG.info( + f"run_batch_searches: searching {len(pending)} of {len(pdb_ids)} " + f"{search_db} queries with {alignment_type}" + ) + scorer, entry_ids, batch_db_dir = utils.get_scorer( + data_dir=data_dir, + pdb_ids=pending, + scorer_cfg=scorer_cfg, + load_entries=search_db not in {"apo", "interface_apo"}, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + scratch_dir=scratch_dir, + ) + try: + scorer.run_alignments( + entry_ids=entry_ids, + output_folder=batch_db_dir, + overwrite=True, + search_db=search_db, + threads=cpu, + alignment_types=[alignment_type], + target_database_dir=target_database_dir, + query_database_dir=query_database_dir, + result_database_dir=result_database_dir, + query_chain_auth_ids=( + apo_query_chains + if search_db in {"apo", "interface_apo"} + else None + ), + output_metadata_by_entry=( + { + pdb_id: { + APO_SEARCH_METADATA_KEY: _apo_search_metadata( + apo_signatures[pdb_id] + ) + } + for pdb_id in pending + } + if search_db in {"apo", "interface_apo"} + else None + ), + ) + finally: + rmtree(batch_db_dir) + missing_outputs = [ + pdb_id + for pdb_id in pending + if not (output_dir / f"{pdb_id}.parquet").is_file() + ] + if missing_outputs: + raise RuntimeError( + f"{search_db} {alignment_type} search produced no output for " + f"{len(missing_outputs)} query entries: " + f"{missing_outputs[:10]}" + ) + if search_db == "holo" and alignment_types is None: + missing = [ + pdb_id + for pdb_id in pdb_ids + if not any( + ( + (result_database_dir or data_dir / "dbs/subdbs") + / f"{search_db}_{alignment_type}" + / "aln" + / f"{pdb_id}.parquet" + ).is_file() + for alignment_type in selected_alignment_types + ) + ] + if missing: + raise RuntimeError( + "holo search did not produce results from either backend for " + f"{len(missing)} query entries: {missing[:10]}" + ) + + +def scatter_missing_alignment_mappings( + *, + data_dir: Path, + batch_size: int, + search_db: str = "holo", +) -> list[list[str]]: + """Scatter query shards whose raw alignments are not mapped and published.""" + if batch_size < 1: + raise ValueError("batch_size must be positive") + raw_root = data_dir / "dbs" / "subdbs" + shards = sorted( + { + path.stem[1:3] + for alignment_type in ["foldseek", "mmseqs"] + for path in (raw_root / f"{search_db}_{alignment_type}" / "aln").glob( + "*.parquet" + ) + if not path.name.endswith(".tmp.parquet") + } + ) + missing = [ + shard + for shard in shards + if not alignment_mapping_shard_is_current( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + ] + chunks = [ + missing[pos : pos + batch_size] for pos in range(0, len(missing), batch_size) + ] + return chunks or [[]] + + +def _alignment_input_signatures( + *, data_dir: Path, shard: str, search_db: str = "holo" +) -> dict[str, list[dict[str, int | str]]]: + signatures: dict[str, list[dict[str, int | str]]] = {} + for alignment_type in ["foldseek", "mmseqs"]: + source_dir = ( + data_dir / "dbs" / "subdbs" / f"{search_db}_{alignment_type}" / "aln" + ) + sources = sorted( + path + for path in source_dir.glob("*.parquet") + if path.stem[1:3] == shard and not path.name.endswith(".tmp.parquet") + ) + signatures[alignment_type] = [ + { + "name": path.name, + "size": path.stat().st_size, + "mtime_ns": path.stat().st_mtime_ns, + } + for path in sources + ] + return signatures + + +def _alignment_release_path( + *, data_dir: Path, search_db: str, alignment_type: str, shard: str +) -> Path: + return ( + data_dir + / "alignment_cigars" + / f"search_db={search_db}" + / f"alignment_type={alignment_type}" + / f"shard={shard}.parquet" + ) + + +def _protein_similarity_score_path( + *, data_dir: Path, alignment_type: str, shard: str +) -> Path: + return ( + data_dir + / PROTEIN_SIMILARITY_SCORES_RELATIVE + / f"alignment_type={alignment_type}" + / f"shard={shard}.parquet" + ) + + +def _alignment_mapping_manifest_path( + *, data_dir: Path, shard: str, search_db: str = "holo" +) -> Path: + root = data_dir / "alignments" / "manifests" + if search_db != "holo": + root = root / f"search_db={search_db}" + return root / f"shard={shard}.json" + + +def _alignment_target_entry_ids(sources: Sequence[Path]) -> set[str]: + """Read the distinct target IDs once for a complete query shard.""" + if not sources: + return set() + targets: set[str] = set() + scanner = ds.dataset(sources, format="parquet").scanner( + columns=["target_pdb_id"], + batch_size=262_144, + use_threads=False, + ) + for batch in scanner.to_batches(): + unique = pc.unique(batch.column(0)) + targets.update(str(value) for value in unique.to_pylist() if value is not None) + return targets + + +def alignment_mapping_shard_is_current( + *, + data_dir: Path, + shard: str, + search_db: str = "holo", + require_raw_inputs: bool = True, +) -> bool: + """Validate published outputs, and raw inputs when they are retained.""" + manifest_path = _alignment_mapping_manifest_path( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + try: + payload = json.loads(manifest_path.read_text()) + except (OSError, TypeError, ValueError): + return False + inputs = payload.get("inputs") + if not isinstance(inputs, dict) or any( + not isinstance(signatures, list) for signatures in inputs.values() + ): + return False + if require_raw_inputs and inputs != _alignment_input_signatures( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ): + return False + lookup_signature = _completed_alignment_chain_lookup(data_dir) + if lookup_signature is None: + return False + if ( + payload.get("shard") != shard + or (search_db != "holo" and payload.get("search_db") != search_db) + or payload.get("alignment_chain_lookup") != lookup_signature + ): + return False + outputs = payload.get("outputs") + if not isinstance(outputs, dict): + return False + protein_score_outputs = payload.get("protein_score_outputs") + if search_db == "holo" and not isinstance(protein_score_outputs, dict): + return False + for alignment_type, source_signatures in inputs.items(): + output = _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + if not source_signatures: + if outputs.get(alignment_type) is not None: + return False + if ( + search_db == "holo" + and protein_score_outputs.get(alignment_type) is not None + ): + return False + continue + if not output.is_file(): + return False + try: + output_columns = set(pq.read_schema(output).names) + except (OSError, ValueError): + return False + if not schemas.release_alignment_mapping_schema_is_current( + output_columns, + alignment_type=alignment_type, + include_scores=search_db != "holo", + ): + return False + stat = output.stat() + if outputs.get(alignment_type) != { + "name": output.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + }: + return False + if search_db == "holo": + protein_scores = _protein_similarity_score_path( + data_dir=data_dir, + alignment_type=alignment_type, + shard=shard, + ) + if not protein_scores.is_file() or not pq.read_schema( + protein_scores + ).equals(schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA): + return False + score_stat = protein_scores.stat() + if protein_score_outputs.get(alignment_type) != { + "name": protein_scores.name, + "size": score_stat.st_size, + "mtime_ns": score_stat.st_mtime_ns, + }: + return False + return True + + +def _restore_parquet_schema(path: Path, schema: pa.Schema) -> None: + """Cast a DuckDB-written file back to the shard's original physical types. + + DuckDB always writes text as ``string``, while pandas 3 writes ``large_string``; + the values are identical, so only the physical type is restored. + """ + written = pq.read_schema(path) + if written.equals(schema) or written.names != schema.names: + return + restored = path.with_suffix(path.suffix + ".restored") + with pq.ParquetWriter(restored, schema, compression="zstd") as writer: + for batch in pq.ParquetFile(path).iter_batches(): + writer.write_batch(batch.cast(schema)) + restored.replace(path) + + +def _replace_release_alignment_queries( + *, + old: Path, + new: Path, + replacements: set[str], + scratch_dir: Path, + replacement_target_ids: set[str] | None = None, +) -> None: + """Keep old rows outside the changed query or query-target pairs.""" + if not old.is_file(): + old.parent.mkdir(parents=True, exist_ok=True) + install = old.with_suffix(old.suffix + ".tmp") + copyfile(new, install) + install.replace(old) + return + old_schema = pq.read_schema(old) + new_schema = pq.read_schema(new) + if set(old_schema.names) != set(new_schema.names): + raise ValueError(f"incompatible alignment shard columns: {old}, {new}") + import duckdb + + scratch_dir.mkdir(parents=True, exist_ok=True) + temporary = scratch_dir / old.name + temporary.unlink(missing_ok=True) + connection = duckdb.connect() + try: + connection.register( + "replacement_queries", + pd.DataFrame({"query_entry": sorted(replacements)}), + ) + if replacement_target_ids is not None: + connection.register( + "replacement_targets", + pd.DataFrame({"target_entry": sorted(replacement_target_ids)}), + ) + old_sql = old.as_posix().replace("'", "''") + new_sql = new.as_posix().replace("'", "''") + temporary_sql = temporary.as_posix().replace("'", "''") + columns = connection.sql( + f"DESCRIBE SELECT * FROM read_parquet('{old_sql}', hive_partitioning=false)" + ).fetchall() + typed_columns = ", ".join( + f'CAST("{name}" AS {dtype}) AS "{name}"' for name, dtype, *_ in columns + ) + retained_condition = ( + "WHERE NOT EXISTS (" + "SELECT 1 FROM replacement_queries AS rq " + "JOIN replacement_targets AS rt ON TRUE " + "WHERE existing.query_entry = rq.query_entry " + "AND existing.target_entry = rt.target_entry)" + if replacement_target_ids is not None + else "ANTI JOIN replacement_queries USING (query_entry)" + ) + connection.sql( + f""" + COPY ( + SELECT {typed_columns} + FROM ( + SELECT existing.* + FROM read_parquet('{old_sql}', hive_partitioning=false) AS existing + {retained_condition} + UNION ALL BY NAME + SELECT * FROM read_parquet('{new_sql}', hive_partitioning=false) + ) + ) TO '{temporary_sql}' (FORMAT PARQUET, COMPRESSION ZSTD) + """ + ) + finally: + connection.close() + _restore_parquet_schema(temporary, old_schema) + if not pq.read_schema(temporary).equals(old_schema): + raise ValueError( + f"patched alignment shard has an unexpected schema: {old}; " + f"expected {old_schema}, got {pq.read_schema(temporary)}" + ) + install = old.with_suffix(old.suffix + ".tmp") + try: + temporary.replace(install) + except OSError as error: + if error.errno != EXDEV: + raise + copyfile(temporary, install) + temporary.unlink() + install.replace(old) + + +def map_batch_alignments( + *, + data_dir: Path, + shards: list[str], + scorer_cfg: DictConfig, + force_update: bool, + scratch_dir: Path | None = None, + search_db: str = "holo", + replacement_query_ids: set[str] | None = None, + replacement_target_ids: set[str] | None = None, +) -> None: + """Map raw backend hits directly into atomic query-shard release files.""" + enabled = search_db in scorer_cfg.sub_databases or ( + search_db == "interface_apo" and "apo" in scorer_cfg.sub_databases + ) + if not enabled: + raise ValueError(f"alignment database is not enabled: {search_db}") + maximum_rows = int(getattr(scorer_cfg, "max_alignment_rows_per_query", 5_000_000)) + for shard in shards: + if not force_update and alignment_mapping_shard_is_current( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ): + LOG.info( + "map_batch_alignments: %s shard %s is complete", + search_db, + shard, + ) + continue + new_inputs = _alignment_input_signatures( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + replacing = replacement_query_ids is not None + replacements = set(replacement_query_ids or ()) + old_manifest = _alignment_mapping_manifest_path( + data_dir=data_dir, search_db=search_db, shard=shard + ) + if ( + replacing + and not old_manifest.is_file() + and any( + _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ).is_file() + for alignment_type in ("foldseek", "mmseqs") + ) + ): + raise FileNotFoundError( + f"missing existing alignment manifest: {old_manifest}" + ) + old_payload = ( + json.loads(old_manifest.read_text()) + if replacing and old_manifest.is_file() + else {} + ) + if replacing: + for alignment_type, signatures in new_inputs.items(): + unexpected = { + Path(str(item["name"])).stem for item in signatures + }.difference(replacements) + if unexpected: + raise ValueError( + f"raw {alignment_type} queries outside replacement set: {sorted(unexpected)}" + ) + inputs = { + alignment_type: sorted( + [ + item + for item in old_payload.get("inputs", {}).get(alignment_type, []) + if Path(str(item["name"])).stem not in replacements + ] + + signatures, + key=lambda item: str(item["name"]), + ) + if replacing + else signatures + for alignment_type, signatures in new_inputs.items() + } + pdb_ids = sorted( + { + Path(str(signature["name"])).stem + for signatures in new_inputs.values() + for signature in signatures + } + ) + if not pdb_ids and not replacing: + continue + rows_by_query: dict[str, dict[str, int]] = {pdb_id: {} for pdb_id in pdb_ids} + for alignment_type, signatures in new_inputs.items(): + source_root = ( + data_dir / "dbs" / "subdbs" / f"{search_db}_{alignment_type}" / "aln" + ) + for signature in signatures: + source = source_root / str(signature["name"]) + pdb_id = source.stem + rows_by_query[pdb_id][alignment_type] = int( + pq.ParquetFile(source).metadata.num_rows + ) + skipped_queries = { + pdb_id: { + "reason": "raw_alignment_row_budget_exceeded", + "maximum_rows": maximum_rows, + "total_rows": sum(rows.values()), + "rows_by_alignment_type": rows, + } + for pdb_id, rows in rows_by_query.items() + if sum(rows.values()) > maximum_rows + } + if skipped_queries: + LOG.warning( + "map_batch_alignments: shard %s skips %s oversized queries: %s", + shard, + len(skipped_queries), + sorted(skipped_queries), + ) + mapped_pdb_ids = [pdb_id for pdb_id in pdb_ids if pdb_id not in skipped_queries] + lookup_signature = _completed_alignment_chain_lookup(data_dir) + if lookup_signature is None: + raise FileNotFoundError( + "missing or stale alignment chain lookup; run make-sub-dbs first" + ) + raw_root = data_dir / "dbs" / "subdbs" + raw_sources = [ + raw_root / f"{search_db}_{alignment_type}" / "aln" / str(signature["name"]) + for alignment_type, signatures in new_inputs.items() + for signature in signatures + if Path(str(signature["name"])).stem not in skipped_queries + ] + mapping_entry_ids = set(mapped_pdb_ids) + if search_db != "pred": + mapping_entry_ids.update(_alignment_target_entry_ids(raw_sources)) + working_root = (scratch_dir or data_dir / "scratch" / "mapping") / ( + f"{search_db}-{shard}" + ) + if working_root.exists(): + rmtree(working_root) + mapped_db_dir = working_root / "mapped" + if mapped_pdb_ids: + scorer, entry_ids, _ = utils.get_scorer( + data_dir=data_dir, + pdb_ids=mapped_pdb_ids, + scorer_cfg=scorer_cfg, + load_entries=False, + scratch_dir=working_root, + ) + from plinder.core.scores.entries import load_alignment_entry_views + + scorer.entries.update( + load_alignment_entry_views( + lookup_path=data_dir / ALIGNMENT_CHAIN_LOOKUP_RELATIVE, + pdb_ids=mapping_entry_ids, + ) + ) + missing_mapping_entries = mapping_entry_ids.difference(scorer.entries) + if missing_mapping_entries: + raise ValueError( + "alignment chain lookup is missing protein entries: " + f"{sorted(missing_mapping_entries)[:10]}" + ) + try: + if mapped_pdb_ids: + for pdb_id in tqdm(entry_ids): + expected = sum( + any( + str(signature["name"]) == f"{pdb_id}.parquet" + for signature in new_inputs[alignment_type] + ) + for alignment_type in ["foldseek", "mmseqs"] + ) + mapped = scorer.map_alignment_files( + data_dir, + pdb_id, + search_db, + overwrite=True, + scratch_dir=working_root / "temporary", + mapped_db_dir=mapped_db_dir, + ) + if len(mapped) != expected: + raise RuntimeError( + f"{search_db} alignment mapping for {pdb_id} produced " + f"{len(mapped)} of {expected} available backends" + ) + outputs: dict[str, dict[str, int | str] | None] = {} + protein_score_outputs: dict[str, dict[str, int | str] | None] = {} + for alignment_type, source_signatures in inputs.items(): + target = _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + protein_scores_target = ( + _protein_similarity_score_path( + data_dir=data_dir, + alignment_type=alignment_type, + shard=shard, + ) + if search_db == "holo" + else None + ) + retained = [ + signature + for signature in old_payload.get("inputs", {}).get( + alignment_type, [] + ) + if Path(str(signature["name"])).stem not in replacements + ] + if ( + replacing + and retained + and ( + not target.is_file() + or ( + protein_scores_target is not None + and not protein_scores_target.is_file() + ) + ) + ): + raise FileNotFoundError( + f"missing retained alignment shard for {search_db} " + f"{alignment_type} {shard}" + ) + if not source_signatures: + target.unlink(missing_ok=True) + outputs[alignment_type] = None + if protein_scores_target is not None: + protein_scores_target.unlink(missing_ok=True) + protein_score_outputs[alignment_type] = None + continue + local_sources = sorted( + ( + mapped_db_dir / f"{search_db}_{alignment_type}" / "mapped_aln" + ).glob("*.parquet") + ) + new_target = working_root / "new" / alignment_type / target.name + new_protein_scores = ( + working_root / "new-protein" / alignment_type / target.name + if protein_scores_target is not None + else None + ) + _write_alignment_release_shard( + sources=local_sources, + target=new_target if replacing else target, + alignment_type=alignment_type, + temp_dir=working_root / "collate" / alignment_type, + threads=1, + memory_limit="7GB", + protein_scores_target=( + new_protein_scores if replacing else protein_scores_target + ), + ) + if replacing: + _replace_release_alignment_queries( + old=target, + new=new_target, + replacements=replacements, + scratch_dir=working_root / "patch" / alignment_type, + replacement_target_ids=replacement_target_ids, + ) + if ( + protein_scores_target is not None + and new_protein_scores is not None + ): + _replace_release_alignment_queries( + old=protein_scores_target, + new=new_protein_scores, + replacements=replacements, + scratch_dir=working_root / "patch-protein" / alignment_type, + replacement_target_ids=replacement_target_ids, + ) + stat = target.stat() + outputs[alignment_type] = { + "name": target.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + if protein_scores_target is not None: + score_stat = protein_scores_target.stat() + protein_score_outputs[alignment_type] = { + "name": protein_scores_target.name, + "size": score_stat.st_size, + "mtime_ns": score_stat.st_mtime_ns, + } + manifest = _alignment_mapping_manifest_path( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + manifest.parent.mkdir(exist_ok=True, parents=True) + temporary_manifest = manifest.with_suffix(".tmp.json") + temporary_manifest.write_text( + json.dumps( + { + "search_db": search_db, + "shard": shard, + "alignment_chain_lookup": lookup_signature, + "inputs": inputs, + "outputs": outputs, + "protein_score_outputs": protein_score_outputs, + "skipped_queries": { + **{ + key: value + for key, value in old_payload.get( + "skipped_queries", {} + ).items() + if key not in replacements + }, + **skipped_queries, + }, + }, + indent=2, + sort_keys=True, + ) + + "\n" + ) + temporary_manifest.replace(manifest) + finally: + if working_root.exists(): + rmtree(working_root) + + +def scatter_missing_scores( + *, + data_dir: Path, + batch_size: int, + scorer_cfg: DictConfig, + search_dbs: Sequence[str] = ("holo",), +) -> list[list[str]]: + from plinder.data.pipeline.score import dropped_query_ids + + present = utils.get_pdb_ids_in_scoring_dataset(data_dir=data_dir) + score_work = data_dir / "manifests" / "protein_scoring_work.parquet" + if score_work.is_file(): + complete_holo: list[str] = [] + for pdb_id in present["holo"]: + score_path = ( + data_dir / "dbs" / "subdbs" / "search_db=holo" / f"{pdb_id}.parquet" + ) + candidate_path = ( + data_dir + / "scores" + / "ligand_3d_candidates" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + ligand_pair_score_path = ( + data_dir + / "scores" + / "ligand_pair_scores" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + try: + metadata = pq.read_schema(score_path).metadata or {} + ligand_pair_schema = pq.read_schema(ligand_pair_score_path) + except (OSError, ValueError): + continue + if ( + metadata.get(b"plinder.ligand_3d") in {b"deferred", b"complete"} + and candidate_path.is_file() + and ligand_pair_schema.equals(schemas.LIGAND_PAIR_SCORE_SCHEMA) + ): + complete_holo.append(pdb_id) + present["holo"] = complete_holo + rerun: set[str] = set() + dropped = dropped_query_ids(data_dir) + for search_db in search_dbs: + score_mode = b"deferred" if search_db == "holo" else b"complete" + score_metrics = None + if search_db == "apo": + from plinder.data.linked_apo import REQUIRED_SCORE_METRICS + + score_metrics = REQUIRED_SCORE_METRICS + present[search_db] = [ + pdb_id + for pdb_id in present.get(search_db, []) + if get_similarity_scores.score_cache_is_current( + data_dir + / "dbs" + / "subdbs" + / f"search_db={search_db}" + / f"{pdb_id}.parquet", + ligand_3d_mode=score_mode, + minimum_threshold=float(scorer_cfg.minimum_threshold), + minimum_thresholds=dict(scorer_cfg.minimum_thresholds), + holo_protein_scores_mode=(b"excluded" if search_db == "holo" else None), + score_metrics=score_metrics, + ) + ] + manifest_root = data_dir / "alignments" / "manifests" + if search_db != "holo": + manifest_root = manifest_root / f"search_db={search_db}" + mapped_queries: set[str] = set() + for manifest_path in sorted(manifest_root.glob("shard=*.json")): + shard = manifest_path.stem.removeprefix("shard=") + if not alignment_mapping_shard_is_current( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ): + continue + payload = json.loads(manifest_path.read_text()) + mapped_queries.update( + Path(str(signature["name"])).stem + for alignment_type in ["foldseek", "mmseqs"] + for signature in payload["inputs"][alignment_type] + ) + rerun.update( + mapped_queries.difference(present.get(search_db, [])).difference(dropped) + ) + run = sorted(rerun) + if score_work.is_file(): + planned = pd.read_parquet( + score_work, columns=["pdb_id", "score_batch_index", "estimated_work"] + ) + planned = planned[planned["pdb_id"].isin(run)].sort_values( + ["score_batch_index", "estimated_work"], ascending=[True, False] + ) + chunks = [ + group["pdb_id"].astype(str).tolist() + for _, group in planned.groupby("score_batch_index", sort=True) + ] + return chunks or [[]] + chunks = [run[pos : pos + batch_size] for pos in range(0, len(run), batch_size)] + return chunks or [[]] + + +def make_batch_scores( + *, + data_dir: Path, + pdb_ids: list[str], + scorer_cfg: DictConfig, + force_update: bool, + scratch_dir: Path, + threads: int = 1, + defer_ligand_3d: bool = True, +) -> None: + scorer, entry_ids, _ = utils.get_scorer( + data_dir=data_dir, + pdb_ids=pdb_ids, + scorer_cfg=scorer_cfg, + load_entries=False, + scratch_dir=scratch_dir, + ) + if threads < 1: + raise ValueError("threads must be positive") + scorer.shape_score_threads = threads + for search_db in scorer_cfg.sub_databases: + if search_db != "holo": + from plinder.core.scores.entries import load_entry_views + from plinder.data.linked_apo import REQUIRED_SCORE_METRICS + + score_metrics = REQUIRED_SCORE_METRICS if search_db == "apo" else None + missing_entries = set(entry_ids).difference(scorer.entries) + if missing_entries: + scorer.entries.update( + load_entry_views( + pdb_ids=missing_entries, + data_dir=data_dir, + include_interfaces=False, + ) + ) + entries_by_shard: dict[str, list[str]] = {} + for pdb_id in entry_ids: + entries_by_shard.setdefault(pdb_id[1:3], []).append(pdb_id) + for shard, shard_entry_ids in entries_by_shard.items(): + source_to_aln_file = { + f"{search_db}_{alignment_type}": _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + for alignment_type in ["foldseek", "mmseqs"] + } + alignments = scorer.load_alignments( + source_to_aln_file=source_to_aln_file, + search_db=search_db, + query_entry_ids=set(shard_entry_ids), + ) + for pdb_id in tqdm(shard_entry_ids): + if alignments.empty: + query_alignments = alignments + else: + try: + query_alignments = alignments.loc[pdb_id] + except KeyError: + query_alignments = pd.DataFrame() + scorer.get_score_df( + data_dir, + pdb_id, + search_db=search_db, + overwrite=force_update, + map_alignments=False, + scratch_dir=scratch_dir, + source_to_aln_file=source_to_aln_file, + defer_ligand_3d=False, + query_entry_alignments=query_alignments, + score_metrics=score_metrics, + ) + continue + for pdb_id in tqdm(entry_ids): + source_to_aln_file = { + f"{search_db}_{alignment_type}": _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=pdb_id[1:3], + ) + for alignment_type in ["foldseek", "mmseqs"] + } + scorer.get_score_df( + data_dir, + pdb_id, + search_db=search_db, + overwrite=force_update, + map_alignments=False, + scratch_dir=scratch_dir, + source_to_aln_file=source_to_aln_file, + defer_ligand_3d=defer_ligand_3d and search_db == "holo", + ) + + +def repair_batch_scores( + *, + data_dir: Path, + repairs: list[dict[str, Any]], + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int = 1, +) -> None: + """Repair complete affected queries and target-only rows in place.""" + if threads < 1: + raise ValueError("threads must be positive") + pdb_ids = [ + str(repair["pdb_id"]) + for repair in repairs + if str(repair["repair_mode"]) != "drop" + ] + scorer = None + if pdb_ids: + scorer, _, _ = utils.get_scorer( + data_dir=data_dir, + pdb_ids=pdb_ids, + scorer_cfg=scorer_cfg, + load_entries=False, + scratch_dir=scratch_dir, + ) + scorer.shape_score_threads = threads + started = time.perf_counter() + for index, repair in enumerate(repairs, start=1): + pdb_id = str(repair["pdb_id"]) + mode = str(repair["repair_mode"]) + query_started = time.perf_counter() + LOG.info( + "score repair progress: query=%d/%d pdb_id=%s mode=%s targets=%d", + index, + len(repairs), + pdb_id, + mode, + len(repair.get("target_pdb_ids", [])), + ) + if mode == "drop": + ( + data_dir / "dbs" / "subdbs" / "search_db=holo" / f"{pdb_id}.parquet" + ).unlink(missing_ok=True) + ( + data_dir + / "scores" + / "ligand_3d_candidates" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ).unlink(missing_ok=True) + ( + data_dir + / "scores" + / "ligand_pair_scores" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ).unlink(missing_ok=True) + elif mode == "full": + if scorer is None: + raise RuntimeError("score repair unexpectedly lacks a scorer") + scorer.get_score_df( + data_dir, + pdb_id, + search_db="holo", + overwrite=True, + map_alignments=False, + scratch_dir=scratch_dir, + source_to_aln_file={ + f"holo_{alignment_type}": _alignment_release_path( + data_dir=data_dir, + search_db="holo", + alignment_type=alignment_type, + shard=pdb_id[1:3], + ) + for alignment_type in ["foldseek", "mmseqs"] + }, + defer_ligand_3d=True, + ) + elif mode in {"targets", "bounded"}: + if scorer is None: + raise RuntimeError("score repair unexpectedly lacks a scorer") + scorer.repair_score_df_targets( + data_dir, + pdb_id, + affected_target_entries=set(map(str, repair["target_pdb_ids"])), + scratch_dir=scratch_dir, + allow_missing=mode == "bounded", + query_system_ids=( + set(map(str, repair["query_system_ids"])) + if mode == "bounded" + else None + ), + query_ligand_ids=( + set(map(str, repair["query_ligand_ids"])) + if mode == "bounded" + else None + ), + target_system_ids=( + set(map(str, repair["target_system_ids"])) + if mode == "bounded" + else None + ), + target_ligand_ids=( + set(map(str, repair["target_ligand_ids"])) + if mode == "bounded" + else None + ), + ) + else: + raise ValueError(f"unknown score repair mode: {mode!r}") + LOG.info( + "score repair complete: query=%d/%d pdb_id=%s " + "query_seconds=%.1f elapsed_seconds=%.1f", + index, + len(repairs), + pdb_id, + time.perf_counter() - query_started, + time.perf_counter() - started, + ) + + +def _ligand_3d_candidate_shard_paths(data_dir: Path, shard: str) -> tuple[Path, Path]: + root = data_dir / "scores" / "ligand_3d_candidate_shards" + return root / f"shard={shard}.parquet", root / f"shard={shard}.json" + + +def _ligand_3d_pair_candidate_shard_path(data_dir: Path, shard: str) -> Path: + return ( + data_dir + / "scores" + / "ligand_3d_pair_candidate_shards" + / f"shard={shard}.parquet" + ) + + +def _ligand_pair_score_shard_path(data_dir: Path, shard: str) -> Path: + return data_dir / "scores" / "ligand_pair_score_shards" / f"shard={shard}.parquet" + + +def _ligand_3d_candidate_input_signatures( + data_dir: Path, pdb_ids: Sequence[str] +) -> list[dict[str, int | str]]: + signatures: list[dict[str, int | str]] = [] + for pdb_id in pdb_ids: + path = ( + data_dir + / "scores" + / "ligand_3d_candidates" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + stat = path.stat() + schema = pq.read_schema(path) + missing = sorted( + set(schemas.LIGAND_3D_CANDIDATE_SCHEMA.names).difference(schema.names) + ) + if missing: + raise ValueError(f"candidate file {path} is missing columns {missing}") + signatures.append( + { + "pdb_id": pdb_id, + "path": str(path.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + "rows": pq.ParquetFile(path).metadata.num_rows, + } + ) + return signatures + + +def _ligand_pair_score_input_signatures( + data_dir: Path, pdb_ids: Sequence[str] +) -> list[dict[str, int | str]]: + signatures: list[dict[str, int | str]] = [] + for pdb_id in pdb_ids: + path = ( + data_dir + / "scores" + / "ligand_pair_scores" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + stat = path.stat() + schema = pq.read_schema(path) + if not schema.equals(schemas.LIGAND_PAIR_SCORE_SCHEMA): + raise ValueError(f"ligand pair score file has unexpected schema: {path}") + signatures.append( + { + "pdb_id": pdb_id, + "path": str(path.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + "rows": pq.ParquetFile(path).metadata.num_rows, + } + ) + return signatures + + +def scatter_scoring_query_shards(*, data_dir: Path, batch_size: int) -> list[list[str]]: + """Group published query shards for candidate collation and score merging.""" + from plinder.data.pipeline.score import published_scoring_query_ids + + if batch_size < 1: + raise ValueError("batch size must be positive") + shards = sorted({pdb_id[1:3] for pdb_id in published_scoring_query_ids(data_dir)}) + return [ + shards[start : start + batch_size] + for start in range(0, len(shards), batch_size) + ] or [[]] + + +def collate_ligand_3d_candidates( + *, + data_dir: Path, + shards: list[str], + scratch_dir: Path, + threads: int, + replacement_query_ids: set[str] | None = None, + source_query_ids: set[str] | None = None, +) -> list[Path]: + """Consolidate or patch per-PDB positive-pocket candidate shards.""" + from plinder.data.pipeline.score import published_scoring_query_ids + + if threads < 1: + raise ValueError("threads must be positive") + import duckdb + + patch_existing = replacement_query_ids is not None + if patch_existing: + replacement_query_ids = set(map(str, replacement_query_ids or set())) + active_queries = set(map(str, source_query_ids or set())) + if active_queries.difference(replacement_query_ids): + raise ValueError("candidate patch sources must be replacement queries") + elif source_query_ids is not None: + raise ValueError("source_query_ids requires replacement_query_ids") + else: + active_queries = published_scoring_query_ids(data_dir) + scratch_dir.mkdir(exist_ok=True, parents=True) + outputs: list[Path] = [] + for shard in shards: + if len(shard) != 2 or any( + char not in ascii_lowercase + digits for char in shard + ): + raise ValueError(f"invalid ligand 3D candidate shard: {shard!r}") + pdb_ids = sorted(pdb_id for pdb_id in active_queries if pdb_id[1:3] == shard) + replaced_pdb_ids = sorted( + pdb_id for pdb_id in replacement_query_ids or set() if pdb_id[1:3] == shard + ) + if patch_existing and not replaced_pdb_ids: + continue + if not patch_existing and not pdb_ids: + continue + try: + inputs = _ligand_3d_candidate_input_signatures(data_dir, pdb_ids) + ligand_pair_inputs = _ligand_pair_score_input_signatures(data_dir, pdb_ids) + except FileNotFoundError as exc: + raise FileNotFoundError( + f"ligand score inputs are incomplete for shard {shard}: {exc}" + ) from exc + output, manifest = _ligand_3d_candidate_shard_paths(data_dir, shard) + pair_output = _ligand_3d_pair_candidate_shard_path(data_dir, shard) + ligand_pair_output = _ligand_pair_score_shard_path(data_dir, shard) + if patch_existing and ( + not output.is_file() or not ligand_pair_output.is_file() + ): + raise FileNotFoundError( + "ligand score patch requires existing shards: " + f"candidates={output.is_file()} pairs={ligand_pair_output.is_file()}" + ) + output_is_current = False + pair_output_is_current = False + ligand_pair_output_is_current = False + payload: dict[str, Any] = {} + expected_inputs = ( + { + "base": "existing packed candidate shard", + "replaced_query_ids": replaced_pdb_ids, + "replacements": inputs, + } + if patch_existing + else inputs + ) + expected_ligand_pair_inputs = ( + { + "base": "existing packed ligand pair score shard", + "replaced_query_ids": replaced_pdb_ids, + "replacements": ligand_pair_inputs, + } + if patch_existing + else ligand_pair_inputs + ) + if output.is_file() and manifest.is_file(): + try: + payload = json.loads(manifest.read_text()) + stat = output.stat() + current_output = { + "path": str(output.resolve()), + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + "rows": pq.ParquetFile(output).metadata.num_rows, + } + output_is_current = ( + payload.get("shard") == shard + and payload.get("inputs") == expected_inputs + and payload.get("output") == current_output + ) + if output_is_current and pair_output.is_file(): + pair_stat = pair_output.stat() + current_pair_output = { + "path": str(pair_output.resolve()), + "size": pair_stat.st_size, + "mtime_ns": pair_stat.st_mtime_ns, + "rows": pq.ParquetFile(pair_output).metadata.num_rows, + } + pair_schema = pq.read_schema(pair_output) + pair_output_is_current = ( + set(schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA.names).issubset( + pair_schema.names + ) + and payload.get("pair_output") == current_pair_output + ) + if output_is_current and ligand_pair_output.is_file(): + ligand_pair_stat = ligand_pair_output.stat() + current_ligand_pair_output = { + "path": str(ligand_pair_output.resolve()), + "size": ligand_pair_stat.st_size, + "mtime_ns": ligand_pair_stat.st_mtime_ns, + "rows": pq.ParquetFile(ligand_pair_output).metadata.num_rows, + } + ligand_pair_output_is_current = ( + payload.get("ligand_pair_inputs") == expected_ligand_pair_inputs + and payload.get("ligand_pair_output") + == current_ligand_pair_output + and pq.read_schema(ligand_pair_output).equals( + schemas.LIGAND_PAIR_SCORE_SCHEMA + ) + ) + except (OSError, TypeError, ValueError): + output_is_current = False + pair_output_is_current = False + ligand_pair_output_is_current = False + + if ( + output_is_current + and pair_output_is_current + and ligand_pair_output_is_current + ): + outputs.append(output) + continue + + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + temporary = scratch_dir / f"shard={shard}.parquet" + if not output_is_current: + source_paths = [Path(str(item["path"])) for item in inputs] + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in source_paths) + temporary.unlink(missing_ok=True) + if patch_existing: + connection.register( + "replacement_queries", + pd.DataFrame({"query_entry": replaced_pdb_ids}), + ) + replacement_sql = ( + f"SELECT * FROM read_parquet([{paths_sql}])" + if source_paths + else f"SELECT * FROM read_parquet('{output.as_posix()}') " + "WHERE false" + ) + source_sql = f""" + SELECT existing.* + FROM read_parquet('{output.as_posix()}') AS existing + ANTI JOIN replacement_queries USING (query_entry) + UNION ALL BY NAME + {replacement_sql} + """ + else: + source_sql = f"SELECT * FROM read_parquet([{paths_sql}])" + connection.sql( + f""" + COPY ( + SELECT * FROM ({source_sql}) + ORDER BY + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id, + query_system, + target_system + ) TO '{temporary.as_posix()}' (FORMAT PARQUET, COMPRESSION ZSTD) + """ + ) + observed_rows = pq.ParquetFile(temporary).metadata.num_rows + expected_rows = cast( + tuple[int], + connection.sql(f"SELECT count(*) FROM ({source_sql})").fetchone(), + )[0] + if observed_rows != expected_rows: + connection.close() + raise ValueError( + f"ligand 3D candidate shard {shard} has {observed_rows} rows; " + f"expected {expected_rows}" + ) + output.parent.mkdir(exist_ok=True, parents=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(temporary, install) + install.replace(output) + temporary.unlink(missing_ok=True) + + ligand_pair_temporary = scratch_dir / f"ligand-pair-shard={shard}.parquet" + if not ligand_pair_output_is_current: + ligand_pair_columns_sql = ", ".join(schemas.LIGAND_PAIR_SCORE_SCHEMA.names) + ligand_pair_source_paths = [ + Path(str(item["path"])) for item in ligand_pair_inputs + ] + ligand_pair_paths_sql = ", ".join( + f"'{path.as_posix()}'" for path in ligand_pair_source_paths + ) + ligand_pair_temporary.unlink(missing_ok=True) + if patch_existing: + connection.register( + "ligand_pair_replacement_queries", + pd.DataFrame({"query_entry": replaced_pdb_ids}), + ) + ligand_pair_replacement_sql = ( + f"SELECT {ligand_pair_columns_sql} " + f"FROM read_parquet([{ligand_pair_paths_sql}])" + if ligand_pair_source_paths + else f"SELECT {ligand_pair_columns_sql} FROM " + f"read_parquet('{ligand_pair_output.as_posix()}') WHERE false" + ) + ligand_pair_source_sql = f""" + SELECT {ligand_pair_columns_sql} + FROM read_parquet('{ligand_pair_output.as_posix()}') AS existing + ANTI JOIN ligand_pair_replacement_queries USING (query_entry) + UNION ALL BY NAME + {ligand_pair_replacement_sql} + """ + else: + ligand_pair_source_sql = ( + f"SELECT {ligand_pair_columns_sql} " + f"FROM read_parquet([{ligand_pair_paths_sql}])" + ) + connection.sql( + f""" + COPY ( + SELECT * FROM ({ligand_pair_source_sql}) + ORDER BY + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id, + query_system, + query_ligand_id, + target_system, + target_ligand_id + ) TO '{ligand_pair_temporary.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD + ) + """ + ) + observed_ligand_pair_rows = pq.ParquetFile( + ligand_pair_temporary + ).metadata.num_rows + expected_ligand_pair_rows = cast( + tuple[int], + connection.sql( + f"SELECT count(*) FROM ({ligand_pair_source_sql})" + ).fetchone(), + )[0] + duplicate_ligand_pairs = cast( + tuple[int], + connection.sql( + f""" + SELECT count(*) + FROM ( + SELECT + query_system, + query_ligand_id, + target_system, + target_ligand_id + FROM read_parquet('{ligand_pair_temporary.as_posix()}') + GROUP BY ALL + HAVING count(*) > 1 + ) + """ + ).fetchone(), + )[0] + if ( + observed_ligand_pair_rows != expected_ligand_pair_rows + or duplicate_ligand_pairs + ): + connection.close() + raise ValueError( + f"ligand pair score shard {shard} has " + f"{observed_ligand_pair_rows}/{expected_ligand_pair_rows} rows " + f"and {duplicate_ligand_pairs} duplicate pairs" + ) + if not pq.read_schema(ligand_pair_temporary).equals( + schemas.LIGAND_PAIR_SCORE_SCHEMA + ): + connection.close() + raise ValueError( + f"ligand pair score shard {shard} has an unexpected schema" + ) + ligand_pair_output.parent.mkdir(exist_ok=True, parents=True) + ligand_pair_install = ligand_pair_output.with_suffix( + ligand_pair_output.suffix + ".tmp" + ) + copyfile(ligand_pair_temporary, ligand_pair_install) + ligand_pair_install.replace(ligand_pair_output) + ligand_pair_temporary.unlink(missing_ok=True) + + pair_temporary = scratch_dir / f"pair-shard={shard}.parquet" + pair_temporary.unlink(missing_ok=True) + connection.sql( + f""" + COPY ( + SELECT + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id, + max(pocket_qcov)::DOUBLE AS pocket_qcov + FROM read_parquet('{output.as_posix()}') + GROUP BY + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id + ORDER BY + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id + ) TO '{pair_temporary.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD + ) + """ + ) + connection.close() + pair_output.parent.mkdir(exist_ok=True, parents=True) + pair_install = pair_output.with_suffix(pair_output.suffix + ".tmp") + copyfile(pair_temporary, pair_install) + pair_install.replace(pair_output) + pair_temporary.unlink(missing_ok=True) + + output_stat = output.stat() + observed_rows = pq.ParquetFile(output).metadata.num_rows + pair_output_stat = pair_output.stat() + ligand_pair_output_stat = ligand_pair_output.stat() + payload = { + "shard": shard, + "inputs": expected_inputs, + "output": { + "path": str(output.resolve()), + "size": output_stat.st_size, + "mtime_ns": output_stat.st_mtime_ns, + "rows": observed_rows, + }, + "pair_output": { + "path": str(pair_output.resolve()), + "size": pair_output_stat.st_size, + "mtime_ns": pair_output_stat.st_mtime_ns, + "rows": pq.ParquetFile(pair_output).metadata.num_rows, + }, + "ligand_pair_inputs": expected_ligand_pair_inputs, + "ligand_pair_output": { + "path": str(ligand_pair_output.resolve()), + "size": ligand_pair_output_stat.st_size, + "mtime_ns": ligand_pair_output_stat.st_mtime_ns, + "rows": pq.ParquetFile(ligand_pair_output).metadata.num_rows, + }, + } + manifest.parent.mkdir(exist_ok=True, parents=True) + temporary_manifest = manifest.with_suffix(".tmp.json") + temporary_manifest.write_text( + json.dumps(payload, indent=2, sort_keys=True) + "\n" + ) + temporary_manifest.replace(manifest) + outputs.append(output) + return outputs + + +def make_ligand_3d_scores( + *, + data_dir: Path, + pairs: pd.DataFrame, + batch_index: int, + scorer_cfg: DictConfig, + force_update: bool, + scratch_dir: Path, + threads: int, + output_path: Path | None = None, +) -> Path: + """Score one balanced batch of unique canonical ASU ligand pairs.""" + if batch_index < 0 or threads < 1: + raise ValueError("batch index must be non-negative and threads positive") + pair_columns = [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + missing = sorted(set(pair_columns).difference(pairs.columns)) + if missing: + raise ValueError(f"ligand 3D work batch is missing columns {missing}") + expected_pairs = pd.MultiIndex.from_frame( + pairs[pair_columns].drop_duplicates(ignore_index=True) + ) + if len(expected_pairs) != len(pairs): + raise ValueError("ligand 3D work batch contains duplicate canonical pairs") + output = output_path or ( + data_dir / "scores" / "ligand_3d_pairs" / f"{batch_index}.parquet" + ) + if output.is_file() and not force_update: + try: + existing_schema = pq.read_schema(output) + existing_pairs = pd.MultiIndex.from_frame( + pd.read_parquet(output, columns=pair_columns) + ) + if set(schemas.LIGAND_3D_SCORE_SCHEMA.names).issubset( + existing_schema.names + ) and existing_pairs.equals(expected_pairs): + return output + except (OSError, ValueError): + pass + + scorer, _, _ = utils.get_scorer( + data_dir=data_dir, + pdb_ids=[], + scorer_cfg=scorer_cfg, load_entries=False, + scratch_dir=scratch_dir, + ) + scorer.shape_score_threads = threads + scores = scorer.score_canonical_ligand_pairs(data_dir, pairs) + table = pa.Table.from_pandas( + scores, + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + preserve_index=False, + ) + scratch_dir.mkdir(exist_ok=True, parents=True) + temporary = scratch_dir / f"ligand-3d-{output.stem}.parquet" + pq.write_table( + table, + temporary, + compression="zstd", + ) + output.parent.mkdir(exist_ok=True, parents=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(temporary, install) + install.replace(output) + temporary.unlink(missing_ok=True) + return output + + +def scatter_ligand_3d_score_batches(*, data_dir: Path) -> list[list[int]]: + """Return the frozen canonical-pair batch indices.""" + from plinder.data.pipeline.score import _load_plan + + plan = _load_plan(data_dir) + if "ligand_3d_batch_count" not in plan: + raise ValueError("ligand 3D score batches have not been planned") + return [[index] for index in range(int(plan["ligand_3d_batch_count"]))] + + +def collate_ligand_3d_scores( + *, + data_dir: Path, + shards: list[str], + scratch_dir: Path, + threads: int, +) -> list[Path]: + """Repartition balanced pair-score batches for fast query-PDB lookup.""" + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + active_scoring_query_ids, + ) + + if threads < 1: + raise ValueError("threads must be positive") + import duckdb + + pair_columns = [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + pair_dir = data_dir / "scores" / "ligand_3d_pairs" + output_dir = data_dir / "scores" / "ligand_3d_by_query" + output_dir.mkdir(exist_ok=True, parents=True) + scratch_dir.mkdir(exist_ok=True, parents=True) + active_queries = active_scoring_query_ids(data_dir) + outputs: list[Path] = [] + for shard in shards: + if len(shard) != 2: + raise ValueError(f"invalid ligand 3D query shard: {shard!r}") + shard_queries = sorted( + pdb_id for pdb_id in active_queries if pdb_id[1:3] == shard + ) + if not shard_queries: + continue + query_values = ", ".join(f"'{pdb_id}'" for pdb_id in shard_queries) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{scratch_dir.as_posix()}'") + batch_rows = connection.sql( + f""" + SELECT DISTINCT ligand_3d_batch_index + FROM read_parquet('{work_path.as_posix()}') + WHERE substr(query_entry, 2, 2) = '{shard}' + AND query_entry IN ({query_values}) + ORDER BY ligand_3d_batch_index + """ + ).fetchall() + batch_paths = [pair_dir / f"{int(row[0])}.parquet" for row in batch_rows] + missing = [path for path in batch_paths if not path.is_file()] + if missing: + connection.close() + raise FileNotFoundError( + f"missing ligand 3D pair batches for shard {shard}: {missing[:10]}" + ) + temporary = scratch_dir / f"{shard}.parquet" + temporary.unlink(missing_ok=True) + if not batch_paths: + connection.close() + pq.write_table( + pa.Table.from_pylist([], schema=schemas.LIGAND_3D_SCORE_SCHEMA), + temporary, + ) + else: + paths_sql = ", ".join(f"'{path.as_posix()}'" for path in batch_paths) + keys = ", ".join(pair_columns) + counts = connection.sql( + f""" + WITH expected AS ( + SELECT {keys} + FROM read_parquet('{work_path.as_posix()}') + WHERE substr(query_entry, 2, 2) = '{shard}' + AND query_entry IN ({query_values}) + ), observed AS ( + SELECT scored.* + FROM read_parquet([{paths_sql}]) AS scored + INNER JOIN expected USING ({keys}) + ) + SELECT + (SELECT count(*) FROM expected), + (SELECT count(*) FROM observed), + (SELECT count(*) - count(DISTINCT ({keys})) FROM observed) + """ + ).fetchone() + if counts is None: + connection.close() + raise RuntimeError(f"failed to validate ligand 3D query shard {shard}") + if counts[0] != counts[1] or counts[2]: + connection.close() + raise ValueError( + f"ligand 3D query shard {shard} has invalid coverage: " + f"expected={counts[0]}, observed={counts[1]}, " + f"duplicates={counts[2]}" + ) + connection.sql( + f""" + COPY ( + WITH expected AS ( + SELECT {keys} + FROM read_parquet('{work_path.as_posix()}') + WHERE substr(query_entry, 2, 2) = '{shard}' + AND query_entry IN ({query_values}) + ) + SELECT scored.* + FROM read_parquet([{paths_sql}]) AS scored + INNER JOIN expected USING ({keys}) + ORDER BY {keys} + ) TO '{temporary.as_posix()}' (FORMAT PARQUET, COMPRESSION ZSTD) + """ + ) + connection.close() + output = output_dir / f"{shard}.parquet" + install = output.with_suffix(output.suffix + ".tmp") + copyfile(temporary, install) + install.replace(output) + temporary.unlink(missing_ok=True) + outputs.append(output) + return outputs + + +def _ligand_3d_query_shard_is_ready(*, data_dir: Path, shard: str) -> bool: + """Return whether every canonical-pair batch needed by a query shard exists.""" + import duckdb + + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + active_scoring_query_ids, + ) + + work_path = data_dir / LIGAND_3D_WORK_RELATIVE + shard_queries = sorted( + pdb_id for pdb_id in active_scoring_query_ids(data_dir) if pdb_id[1:3] == shard + ) + if not shard_queries: + return False + query_values = ", ".join(f"'{pdb_id}'" for pdb_id in shard_queries) + batch_rows = duckdb.sql( + f""" + SELECT DISTINCT ligand_3d_batch_index + FROM read_parquet('{work_path.as_posix()}') + WHERE substr(query_entry, 2, 2) = '{shard}' + AND query_entry IN ({query_values}) + """ + ).fetchall() + pair_dir = data_dir / "scores" / "ligand_3d_pairs" + return all((pair_dir / f"{int(row[0])}.parquet").is_file() for row in batch_rows) + + +def merge_ligand_3d_scores( + *, + data_dir: Path, + shards: list[str], + scorer_cfg: DictConfig, + force_update: bool, + scratch_dir: Path, + threads: int = 1, + reuse_cached_pairs: bool = False, + replacement_query_ids: set[str] | None = None, +) -> list[Path]: + """Publish complete score shards or patch selected query entries.""" + from plinder.data.pipeline.score import published_scoring_query_ids + + if threads < 1: + raise ValueError("threads must be positive") + import duckdb + + metric_columns = ["shape", "color", "sucos_shape"] + all_ligand_metrics = [*metric_columns, "sucos_shape_pocket_qcov"] + pair_keys = [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + candidate_keys = [ + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + ] + outputs: list[Path] = [] + scratch_dir.mkdir(exist_ok=True, parents=True) + output_dir = data_dir / "scores" / "search_db=holo" + output_dir.mkdir(exist_ok=True, parents=True) + published_queries = published_scoring_query_ids(data_dir) + patch_existing = replacement_query_ids is not None + replacement_query_ids = set(map(str, replacement_query_ids or set())) + if patch_existing and not reuse_cached_pairs: + raise ValueError("query replacement requires cached ligand-pair scores") + active_queries = ( + published_queries.intersection(replacement_query_ids) + if patch_existing + else published_queries + ) + thresholds = { + metric: float( + scorer_cfg.minimum_thresholds.get(metric, scorer_cfg.minimum_threshold) + ) + for metric in all_ligand_metrics + } + + for shard in shards: + if len(shard) != 2 or any( + char not in ascii_lowercase + digits for char in shard + ): + raise ValueError(f"invalid ligand 3D query shard: {shard!r}") + output = output_dir / f"{shard}.parquet" + replaced_pdb_ids = sorted( + pdb_id for pdb_id in replacement_query_ids if pdb_id[1:3] == shard + ) + if patch_existing and not replaced_pdb_ids: + continue + if patch_existing and not output.is_file(): + raise FileNotFoundError( + f"score patch requires existing published shard: {output}" + ) + if output.is_file() and not force_update and not patch_existing: + schema = pq.read_schema(output) + if set(schemas.PROTEIN_SIMILARITY_SCHEMA.names).issubset(schema.names): + outputs.append(output) + continue + pair_path = data_dir / "scores" / "ligand_3d_by_query" / f"{shard}.parquet" + if reuse_cached_pairs: + if not pair_path.is_file(): + raise FileNotFoundError( + f"missing cached canonical ligand-pair scores for shard {shard}" + ) + else: + if not _ligand_3d_query_shard_is_ready(data_dir=data_dir, shard=shard): + raise RuntimeError( + f"ligand 3D query shard {shard} is not ready; retry this merge " + "task after all canonical-pair batches are complete" + ) + collate_ligand_3d_scores( + data_dir=data_dir, + shards=[shard], + scratch_dir=scratch_dir / "pairs" / shard, + threads=threads, + ) + candidate_path = ( + data_dir + / "scores" + / "ligand_3d_candidate_shards" + / f"shard={shard}.parquet" + ) + pdb_ids = sorted(pdb_id for pdb_id in active_queries if pdb_id[1:3] == shard) + base_paths = [ + data_dir / "dbs" / "subdbs" / "search_db=holo" / f"{pdb_id}.parquet" + for pdb_id in pdb_ids + ] + missing_inputs = [ + path + for path in [candidate_path, pair_path, *base_paths] + if not path.is_file() + ] + if missing_inputs: + raise FileNotFoundError( + f"missing score inputs for query shard {shard}: {missing_inputs[:10]}" + ) + base_paths_sql = ", ".join(f"'{path.as_posix()}'" for path in base_paths) + pair_keys_sql = ", ".join(pair_keys) + candidate_keys_sql = ", ".join(candidate_keys) + shard_scratch = scratch_dir / shard + shard_scratch.mkdir(exist_ok=True, parents=True) + connection = duckdb.connect() + connection.sql(f"SET threads={threads}") + connection.sql(f"SET temp_directory='{shard_scratch.as_posix()}'") + if patch_existing: + connection.register( + "replacement_queries", + pd.DataFrame({"query_entry": replaced_pdb_ids}), + ) + candidate_sql = f""" + SELECT candidates.* + FROM read_parquet('{candidate_path.as_posix()}') AS candidates + INNER JOIN replacement_queries USING (query_entry) + """ + else: + candidate_sql = f"SELECT * FROM read_parquet('{candidate_path.as_posix()}')" + + validation = connection.sql( + f""" + WITH candidates AS ( + {candidate_sql} + ), pairs AS ( + SELECT * + FROM read_parquet('{pair_path.as_posix()}') + ), merged AS ( + SELECT candidates.*, pairs.query_entry AS matched_query_entry + FROM candidates + LEFT JOIN pairs USING ({pair_keys_sql}) + ) + SELECT + (SELECT count(*) - count(DISTINCT ({candidate_keys_sql})) + FROM candidates) AS duplicate_candidates, + (SELECT count(*) FROM merged WHERE matched_query_entry IS NULL) + AS missing_pairs, + (SELECT count(*) - count(DISTINCT ({pair_keys_sql})) FROM pairs) + AS duplicate_pairs + """ + ).fetchone() + if validation is None: + connection.close() + raise RuntimeError(f"failed to validate ligand 3D query shard {shard}") + if any(int(value) for value in validation): + connection.close() + raise ValueError( + f"invalid ligand 3D query shard {shard}: " + f"duplicate_candidates={validation[0]}, " + f"missing_pairs={validation[1]}, duplicate_pairs={validation[2]}" + ) + + metric_selects = [] + for metric in all_ligand_metrics: + value = ( + "sucos_shape * pocket_qcov" + if metric == "sucos_shape_pocket_qcov" + else metric + ) + metric_selects.append( + dedent( + f""" + SELECT + query_system, + query_ligand_id, + target_system, + target_ligand_id, + protein_mapping, + NULL::VARCHAR AS mapping, + protein_mapper, + NULL::VARCHAR AS source, + '{metric}'::VARCHAR AS metric, + round(({value}) * 100)::TINYINT AS similarity + FROM merged + WHERE {value} IS NOT NULL + AND {value} >= {thresholds[metric]:.17g} + """ + ) + ) + metric_union = "\nUNION ALL\n".join(metric_selects) + excluded_metrics = ", ".join(f"'{metric}'" for metric in all_ligand_metrics) + if patch_existing: + replacement_base_sql = ( + f""" + SELECT * + FROM read_parquet( + [{base_paths_sql}], + hive_partitioning = false + ) + WHERE metric NOT IN ({excluded_metrics}) + AND NOT starts_with(cast(metric AS VARCHAR), 'protein_') + """ + if base_paths + else f""" + SELECT * + FROM read_parquet( + '{output.as_posix()}', hive_partitioning = false + ) + WHERE false + """ + ) + base_scores_sql = f""" + SELECT existing.* + FROM read_parquet( + '{output.as_posix()}', hive_partitioning = false + ) AS existing + ANTI JOIN replacement_queries + ON split_part(existing.query_system, '__', 1) + = replacement_queries.query_entry + WHERE NOT starts_with( + cast(existing.metric AS VARCHAR), 'protein_' + ) + UNION ALL BY NAME + {replacement_base_sql} + """ + else: + base_scores_sql = f""" + SELECT * + FROM read_parquet( + [{base_paths_sql}], + hive_partitioning = false + ) + WHERE metric NOT IN ({excluded_metrics}) + AND NOT starts_with(cast(metric AS VARCHAR), 'protein_') + """ + local_output = shard_scratch / f"{shard}.parquet" + local_output.unlink(missing_ok=True) + connection.sql( + dedent( + f""" + COPY ( + WITH candidates AS ( + {candidate_sql} + ), pairs AS ( + SELECT * + FROM read_parquet('{pair_path.as_posix()}') + ), merged AS ( + SELECT candidates.*, pairs.shape, pairs.color, + pairs.sucos_shape + FROM candidates + INNER JOIN pairs USING ({pair_keys_sql}) + ), ligand_scores AS ( + {metric_union} + ), base_scores AS ( + {base_scores_sql} + ) + SELECT * FROM base_scores + UNION ALL + SELECT * FROM ligand_scores + ORDER BY + similarity DESC, + query_system, + query_ligand_id, + target_system, + target_ligand_id + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, + COMPRESSION ZSTD, + ROW_GROUP_SIZE 500000 + ) + """ + ) + ) + connection.close() + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + outputs.append(output) + return outputs + + +def _write_alignment_release_shard( + *, + sources: list[Path], + target: Path, + alignment_type: str, + temp_dir: Path, + threads: int, + memory_limit: str, + protein_scores_target: Path | None = None, +) -> None: + """Write alignment CIGARs and compact protein statistics for one query shard.""" + import duckdb + + con = duckdb.connect() + temp_dir.mkdir(exist_ok=True, parents=True) + con.sql(f"set temp_directory='{temp_dir.as_posix()}';") + con.sql(f"set threads={threads};") + con.sql(f"set memory_limit='{memory_limit}';") + target.parent.mkdir(exist_ok=True, parents=True) + non_empty_sources = [ + path for path in sources if pq.ParquetFile(path).metadata.num_rows > 0 + ] + temporary = temp_dir / target.name + temporary.unlink(missing_ok=True) + protein_scores_temporary = ( + temp_dir / f"protein-scores-{target.name}" + if protein_scores_target is not None + else None ) - for search_db in scorer_cfg.sub_databases: - for pdb_id in tqdm(entry_ids): - scorer.get_score_df( - data_dir, pdb_id, search_db=search_db, overwrite=force_update + if protein_scores_temporary is not None: + protein_scores_temporary.unlink(missing_ok=True) + if non_empty_sources: + source_sql = ", ".join(f"'{path.as_posix()}'" for path in non_empty_sources) + metric_sql = ( + "" + if protein_scores_target is not None + else ( + " qcov, tcov, fident, seqsim, " + + ("lddt" if alignment_type == "foldseek" else "NULL::DOUBLE") + + " AS lddt," + ) + ) + con.sql( + dedent( + f""" + COPY ( + SELECT + query_entry, + target_entry, + query_chain_mapped, + target_chain_mapped, + source, + CAST(qstart AS UINTEGER) AS query_start, + CAST(tstart AS UINTEGER) AS target_start, + cigar::VARCHAR AS cigar, + {metric_sql} + CAST(selected_residue_identity_bits AS BLOB) + AS selected_residue_identity_bits + FROM read_parquet( + [{source_sql}], union_by_name = true + ) + ORDER BY query_entry, target_entry, + query_chain_mapped, target_chain_mapped, source + ) TO '{temporary.as_posix()}' + (FORMAT PARQUET, COMPRESSION ZSTD, COMPRESSION_LEVEL 9, + ROW_GROUP_SIZE 500_000); + """ + ) + ) + if protein_scores_temporary is not None: + lddt = ( + "CAST(least(100, greatest(0, round(lddt * 100))) AS UTINYINT)" + if alignment_type == "foldseek" + else "NULL::UTINYINT" + ) + con.sql( + dedent( + f""" + COPY ( + SELECT + query_entry::VARCHAR AS query_entry, + target_entry::VARCHAR AS target_entry, + query_chain_mapped::VARCHAR AS query_chain_mapped, + target_chain_mapped::VARCHAR AS target_chain_mapped, + source::VARCHAR AS source, + CAST(least(100, greatest(0, round(qcov * 100))) + AS UTINYINT) AS qcov, + CAST(least(100, greatest(0, round(tcov * 100))) + AS UTINYINT) AS tcov, + CAST(least(100, greatest(0, round(fident * 100))) + AS UTINYINT) AS fident, + CAST(least(100, greatest(0, round(seqsim * 100))) + AS UTINYINT) AS seqsim, + {lddt} AS lddt + FROM read_parquet([{source_sql}], union_by_name = true) + ORDER BY query_entry, target_entry, + query_chain_mapped, target_chain_mapped, source + ) TO '{protein_scores_temporary.as_posix()}' + (FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 500_000); + """ + ) + ) + else: + pq.write_table( + pa.Table.from_pylist( + [], + schema=schemas.release_alignment_mapping_schema( + alignment_type=alignment_type, + include_scores=protein_scores_target is None, + ), + ), + temporary, + compression="zstd", + ) + if protein_scores_temporary is not None: + pq.write_table( + pa.Table.from_pylist( + [], + schema=schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA, + ), + protein_scores_temporary, + compression="zstd", + ) + con.close() + install_path = target.with_suffix(target.suffix + ".tmp") + copyfile(temporary, install_path) + install_path.replace(target) + temporary.unlink(missing_ok=True) + if protein_scores_target is not None and protein_scores_temporary is not None: + protein_scores_target.parent.mkdir(exist_ok=True, parents=True) + install_path = protein_scores_target.with_suffix( + protein_scores_target.suffix + ".tmp" + ) + copyfile(protein_scores_temporary, install_path) + install_path.replace(protein_scores_target) + protein_scores_temporary.unlink(missing_ok=True) + + +def scatter_collate_alignments(*, data_dir: Path) -> list[list[str]]: + """Return mapped alignment shards that require release collation.""" + mapped_files = (data_dir / "dbs" / "subdbs").glob("*_*/mapped_aln/*.parquet") + shards = sorted( + { + path.stem[-3:-1] + for path in mapped_files + if not path.name.endswith(".tmp.parquet") + } + ) + # Preserve a no-op branch for callers using the scatter/compute/join interface. + return [[shard] for shard in shards] or [[]] + + +def collate_alignments( + *, + data_dir: Path, + partition: list[str], + scratch_dir: Path | None = None, + threads: int = 1, + memory_limit: str = "7GB", +) -> None: + """Collate mapped Foldseek/MMseqs hits into query-addressable shards.""" + if not partition: + LOG.info("collate_alignments: no mapped alignments found") + return + [shard] = partition + + scratch_root = scratch_dir or data_dir / "scratch" / "duckdb" / "alignments" + temp_dir = scratch_root / shard + for search_db in ["holo", "apo", "interface_apo", "pred"]: + for alignment_type in ["foldseek", "mmseqs"]: + source_dir = ( + data_dir + / "dbs" + / "subdbs" + / f"{search_db}_{alignment_type}" + / "mapped_aln" + ) + sources = sorted( + path + for path in source_dir.glob("*.parquet") + if path.stem[-3:-1] == shard and not path.name.endswith(".tmp.parquet") + ) + if not sources: + continue + target = _alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + _write_alignment_release_shard( + sources=sources, + target=target, + alignment_type=alignment_type, + temp_dir=temp_dir / f"{search_db}-{alignment_type}", + threads=threads, + memory_limit=memory_limit, + protein_scores_target=( + _protein_similarity_score_path( + data_dir=data_dir, + alignment_type=alignment_type, + shard=shard, + ) + if search_db == "holo" + else None + ), ) def scatter_collate_partitions() -> list[list[str]]: partitions = [[i] for i in digits + ascii_lowercase] + [["apo"], ["pred"]] - return partitions[:1] + return partitions -def collate_partitions(*, data_dir: Path, partition: list[str]) -> None: +def collate_partitions( + *, + data_dir: Path, + partition: list[str], + scratch_dir: Path | None = None, + threads: int = 1, + memory_limit: str = "7GB", +) -> None: """ Collate the batch results from make_batch_scores into a partitioned sorted dataset using duckdb. @@ -754,8 +4528,14 @@ def collate_partitions(*, data_dir: Path, partition: list[str]) -> None: part: str [part] = partition + if threads < 1: + raise ValueError("threads must be positive") con = duckdb.connect() - con.sql(f"set temp_directory='/plinder/tmp/{part}';") + temp_dir = (scratch_dir or data_dir / "scratch" / "duckdb") / part + temp_dir.mkdir(exist_ok=True, parents=True) + con.sql(f"set temp_directory='{temp_dir.as_posix()}';") + con.sql(f"set threads={threads};") + con.sql(f"set memory_limit='{memory_limit}';") search_db = "holo" src = f"*{part}.parquet" @@ -766,368 +4546,801 @@ def collate_partitions(*, data_dir: Path, partition: list[str]) -> None: score_dir = data_dir / "scores" / f"search_db={search_db}" source_dir = data_dir / "dbs" / "subdbs" / f"search_db={search_db}" source = f"{source_dir}/{src}" - target = f"{score_dir}/{tgt}" + target = score_dir / tgt + if not list(source_dir.glob(src)): + LOG.info(f"collate_partitions: no source files matching {source}") + return score_dir.mkdir(exist_ok=True, parents=True) + local_target = temp_dir / tgt + local_target.unlink(missing_ok=True) con.sql( dedent( f""" COPY (select * from '{source}') TO - '{target}' - (FORMAT PARQUET, ROW_GROUP_SIZE 500_000); + '{local_target.as_posix()}' + (FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 500_000); """ ) ) + con.close() + install = target.with_suffix(target.suffix + ".tmp") + copyfile(local_target, install) + install.replace(target) + local_target.unlink(missing_ok=True) -def scatter_make_components_and_communities( +def make_linked_apo_structures( *, data_dir: Path, - metrics: list[str], - thresholds: list[int], - stop_on_cluster: int, - skip_existing_clusters: bool, -) -> list[list[tuple[str, int]]]: - values = [[(metric, threshold)] for metric in metrics for threshold in thresholds] - - rerun = [] - for tup in values: - metric, threshold = tup[0] - do = False - for cluster in ["components", "communities"]: - for directed in [True, False]: - if do: - continue - if not ( - data_dir - / f"clusters/cluster={cluster}/directed={directed}/metric={metric}/threshold={threshold}.parquet" - ).is_file() and not skip_existing_clusters: - do = True - if do: - rerun.append(tup) - if stop_on_cluster: - values = values[:stop_on_cluster] - return values + scratch_dir: Path | None = None, + threads: int = 1, + memory_limit: str = "7GB", +) -> Path: + """Publish ranked deposited apo-chain links for ligands and interfaces.""" + from plinder.data.interface_apo import ( + CANDIDATE_COLUMNS, + build_interface_apo_candidate_manifest, + build_interface_apo_query_manifest, + write_interface_apo_structure_table, + ) + from plinder.data.linked_apo import ( + APO_CANDIDATE_COLUMNS, + build_apo_candidate_manifest, + ligand_holo_chain_keys, + write_linked_apo_structure_table, + ) + from plinder.data.pipeline.score import INTERFACE_APO_QUERY_MANIFEST_RELATIVE + def write_empty_table(path: Path, schema: pa.Schema) -> None: + temporary = path.with_suffix(path.suffix + ".tmp") + pq.write_table( + pa.Table.from_pylist([], schema=schema), temporary, compression="zstd" + ) + temporary.replace(path) -def make_components_and_communities( - *, - data_dir: Path, - metric_threshold: list[tuple[str, int]], - skip_existing_clusters: bool, -) -> None: - [(metric, threshold)] = metric_threshold - clusters.make_components_and_communities( - data_dir=data_dir, - metric=metric, - threshold=threshold, - # directed=True, - skip_existing_clusters=skip_existing_clusters, + index_dir = data_dir / "index" + inputs = { + "annotation": index_dir / "annotation_table.parquet", + "entry_chains": index_dir / "entry_chains.parquet", + "biounit_chains": index_dir / "entry_biounit_chains.parquet", + "entry_metadata": index_dir / "entry_metadata.parquet", + "interface_annotation": index_dir / "interface_annotation_table.parquet", + } + for path in inputs.values(): + if not path.is_file(): + raise FileNotFoundError(path) + collation_marker_path = index_dir / collate.FINAL_MARKER_NAME + collation_marker = read_json_cache(collation_marker_path) + if collation_marker is None: + raise ValueError( + f"missing or invalid collation marker: {collation_marker_path}" + ) + ligand_contacts_computed = collation_marker.get("ligand_contacts_computed") + protein_contacts_computed = collation_marker.get("protein_contacts_computed") + if not isinstance(ligand_contacts_computed, bool) or not isinstance( + protein_contacts_computed, bool + ): + raise ValueError(f"invalid contact state in {collation_marker_path}") + + interface_queries = build_interface_apo_query_manifest( + inputs["interface_annotation"] ) + has_interfaces = not interface_queries.empty + if has_interfaces: + planned_interface_chains = pd.read_parquet( + data_dir / INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + columns=["pdb_id", "chain_asym_id"], + ).rename( + columns={ + "pdb_id": "query_entry", + "chain_asym_id": "reference_chain_asym_id", + } + ) + interface_queries = interface_queries.merge( + planned_interface_chains, + on=["query_entry", "reference_chain_asym_id"], + how="inner", + validate="many_to_one", + ) + has_ligand_queries = not ligand_holo_chain_keys(inputs["annotation"]).empty + manifest_dir = data_dir / "manifests" + manifest_dir.mkdir(exist_ok=True, parents=True) + output = index_dir / "linked_apo_structures.parquet" + if ligand_contacts_computed: + candidates = ( + build_apo_candidate_manifest( + inputs["entry_chains"], + biounit_chains=inputs["biounit_chains"], + entry_metadata=inputs["entry_metadata"], + annotation=inputs["annotation"], + ) + if has_ligand_queries + else pd.DataFrame(columns=APO_CANDIDATE_COLUMNS) + ) + manifest = manifest_dir / "apo_candidates.parquet" + temporary_manifest = manifest.with_suffix(manifest.suffix + ".tmp") + candidates.to_parquet(temporary_manifest, index=False) + temporary_manifest.replace(manifest) -def make_mmp_index( - *, - data_dir: Path, -) -> None: - """ - Get the list of all pdb IDs to load all the entries - for mmp indexing. - Parameters - ---------- - data_dir : Path - the root plinder dir - """ + if has_ligand_queries: + protein_scores = data_dir / "scores/search_db=apo/apo.parquet" + if not protein_scores.is_file(): + raise FileNotFoundError(protein_scores) + write_linked_apo_structure_table( + protein_scores, + annotation=inputs["annotation"], + candidates=manifest, + output_path=output, + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + else: + write_empty_table(output, schemas.STRUCTURE_LINK_SCHEMA) + LOG.info( + "make_linked_apo_structures: selected %d links from %d " + "apo-chain candidates", + pq.ParquetFile(output).metadata.num_rows, + len(candidates), + ) + elif has_ligand_queries: + if not output.is_file(): + raise FileNotFoundError( + "interface-only collation requires the existing ligand apo table: " + f"{output}" + ) + LOG.info("make_linked_apo_structures: retaining %s", output) + else: + write_empty_table(output, schemas.STRUCTURE_LINK_SCHEMA) - from plinder.data.utils.annotations.mmpdb_utils import ( - add_mmp_clusters_to_data, - make_mmp_index_from_annotation_table, - ) + interface_output = index_dir / "interface_apo_structures.parquet" + if protein_contacts_computed: + for shard, rows in interface_queries.groupby( + interface_queries["query_entry"].str[1:3], sort=False + ): + if not alignment_mapping_shard_is_current( + data_dir=data_dir, + search_db="interface_apo", + shard=str(shard), + require_raw_inputs=False, + ): + raise ValueError( + f"interface apo alignment mapping is incomplete for shard {shard}" + ) + mapping_path = _alignment_mapping_manifest_path( + data_dir=data_dir, + search_db="interface_apo", + shard=str(shard), + ) + mapping = cast(dict[str, Any], read_json_cache(mapping_path)) + mapped_entries = { + Path(str(source["name"])).stem for source in mapping["inputs"]["mmseqs"] + }.difference(mapping["skipped_queries"]) + missing_entries = sorted( + set(rows["query_entry"].astype(str)).difference(mapped_entries) + ) + if missing_entries: + raise ValueError( + f"interface apo queries were not mapped: {missing_entries[:10]}" + ) + interface_candidates = ( + build_interface_apo_candidate_manifest( + inputs["entry_chains"], + biounit_chains=inputs["biounit_chains"], + entry_metadata=inputs["entry_metadata"], + ) + if not interface_queries.empty + else pd.DataFrame(columns=CANDIDATE_COLUMNS) + ) + write_interface_apo_structure_table( + data_dir / "alignment_cigars/search_db=interface_apo/alignment_type=mmseqs", + foldseek_alignments=( + data_dir + / "alignment_cigars/search_db=interface_apo/alignment_type=foldseek" + ), + queries=interface_queries, + candidates=interface_candidates, + output_path=interface_output, + scratch_dir=( + scratch_dir / "interfaces" if scratch_dir is not None else None + ), + threads=threads, + memory_limit=memory_limit, + ) + LOG.info( + "make_linked_apo_structures: selected %d interface-side links from " + "%d protein-contact-free candidates", + pq.ParquetFile(interface_output).metadata.num_rows, + len(interface_candidates), + ) + elif has_interfaces: + if not interface_output.is_file(): + raise FileNotFoundError( + "ligand-only collation requires the existing interface apo table: " + f"{interface_output}" + ) + LOG.info("make_linked_apo_structures: retaining %s", interface_output) + else: + write_empty_table(interface_output, schemas.INTERFACE_APO_LINK_SCHEMA) + return output - LOG.info("making annotation table (and non-redundant) indexes") - utils.create_nonredundant_dataset(data_dir=data_dir) - LOG.info("making mmp index for all entries") - annotation_index = data_dir / "index" / "annotation_table.parquet" - columns = ["system_id", "ligand_rdkit_canonical_smiles", "ligand_unique_ccd_code"] - annotation_df = pd.read_parquet(annotation_index, columns=columns) - mmp_df_path = make_mmp_index_from_annotation_table(data_dir, annotation_df) - load_mmp_df = pd.read_csv(mmp_df_path, compression="gzip", header=None, sep="\t") - load_mmp_df.columns = ["SMILES1", "SMILES2", "id1", "id2", "V1>>V2", "CONSTANT"] - mmp_data = add_mmp_clusters_to_data( - load_mmp_df, - annotation_df, - cluster_folder=data_dir / "clusters", - ) - mmp_data.to_parquet(data_dir / "mmp" / "plinder_mmp_series.parquet", index=False) +def scatter_component_reduction_sources( + *, + data_dir: Path, + metrics: list[str], + batch_size: int, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[list[str]]: + """Scatter each physical score shard once, independent of threshold count.""" + if batch_size < 1: + raise ValueError("component reduction source batch size must be positive") + sources: set[Path] = set() + for metric in metrics: + sources.update( + clusters.component_score_sources( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + ) + ordered = [str(path) for path in sorted(sources)] + return [ + ordered[start : start + batch_size] + for start in range(0, len(ordered), batch_size) + ] or [[]] -def scatter_make_splits( +def make_symmetric_edge_fragments( *, data_dir: Path, - split_config_dir: str, -) -> list[list[tuple[DictConfig, str]]]: - # defaults to empty string so skip it - configs: list[list[tuple[DictConfig, str]]] - if not len(split_config_dir): - configs = [[]] - # allow configs living in cloud buckets configured by PLINDER_BUCKET - elif split_config_dir.startswith("gs:"): - bucket_name = Path(split_config_dir).parts[1] - configs = [ - [ - ( - splits.get_config( - gcs.download_as_str( - gcs_path=cloud_path, - bucket_name=bucket_name, - ) - ), - cloud_path, - ) - ] - for cloud_path in gcs.list_dir( - gcs_path=str(split_config_dir), - bucket_name=bucket_name, + batches: list[dict[str, Any]], + scratch_dir: Path, + threads: int, + force_update: bool, + entity_type: clusters.ClusterEntity = "ligand", +) -> None: + """Map raw score batches into hash-partitioned canonical-pair fragments.""" + scratch_dir.mkdir(exist_ok=True, parents=True) + for batch_index, batch in enumerate(batches): + if not force_update and clusters.symmetric_edge_fragment_batch_is_complete( + data_dir=data_dir, + batch=batch, + entity_type=entity_type, + ): + LOG.info( + "symmetric fragment batch already complete: progress=%d/%d key=%s", + batch_index + 1, + len(batches), + batch["key"], ) - ] - else: - # support relative local split_config_dir from data_dir - # and absolute split_config_dir - split_dir = Path(split_config_dir or "splits") - if not split_dir.is_absolute(): - split_dir = data_dir / split_config_dir - configs = [ - [ - ( - splits.get_config(path.read_text()), - path.as_posix(), - ) - ] - for path in split_dir.rglob("*.yaml") - ] - for tup in configs: - if len(tup[0]): - LOG.info(f"scatter_make_splits: config={tup[0][1]}") - return configs + continue + sources = [Path(str(value["path"])) for value in batch["sources"]] + local_sources: list[Path] = [] + batch_scratch = scratch_dir / f"batch-{batch['key']}" + batch_scratch.mkdir(exist_ok=True, parents=True) + try: + for source_index, source in enumerate(sources): + local_source = batch_scratch / f"{source_index:04d}-{source.name}" + copyfile(source, local_source) + local_sources.append(local_source) + LOG.info( + "symmetric fragment batch copied: progress=%d/%d key=%s sources=%d", + batch_index + 1, + len(batches), + batch["key"], + len(sources), + ) + clusters.write_symmetric_edge_fragment_batch( + data_dir=data_dir, + batch=batch, + scratch_dir=batch_scratch, + threads=threads, + force_update=force_update, + read_paths=local_sources, + entity_type=entity_type, + ) + finally: + for local_source in local_sources: + local_source.unlink(missing_ok=True) -def make_splits( +def make_symmetric_edge_shards( *, data_dir: Path, - cfg_and_path: list[tuple[DictConfig, str]], + metric_buckets: list[tuple[str, int]], + scratch_dir: Path, + threads: int, + force_update: bool, + entity_type: clusters.ClusterEntity = "ligand", ) -> None: - [(cfg, path)] = cfg_and_path - splits.split(data_dir=data_dir, cfg=cfg, relpath=path) + """Merge reciprocal fragment values into compact minimum edge shards.""" + for index, (metric, bucket) in enumerate(metric_buckets, start=1): + LOG.info( + "symmetric edge shard start: progress=%d/%d metric=%s bucket=%d", + index, + len(metric_buckets), + metric, + bucket, + ) + clusters.write_symmetric_edge_shard( + data_dir=data_dir, + metric=metric, + bucket=bucket, + scratch_dir=scratch_dir / f"{metric}-{bucket:03d}", + threads=threads, + force_update=force_update, + entity_type=entity_type, + ) -def scatter_compute_ligand_leakage( +def scatter_make_set_covers( *, data_dir: Path, - test_leakage: bool, -) -> list[list[tuple[str, str, str]]]: - paths = [path.as_posix() for path in (data_dir / "splits").glob("*parquet")] - chunks = [ - [(path, compare_pair, metric)] - for path in paths - for compare_pair in [ - "train_test", - "train_val", - "val_test", - "train_posebusters", - ] - for metric in [ - "tanimoto_similarity_max", - ] + metrics: list[str], + thresholds: list[int], + stop_on_cluster: int, + skip_existing_clusters: bool, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[list[tuple[str, int]]]: + """Scatter ligand-Tanimoto set-cover work after component reduction.""" + values = [ + [(metric, threshold)] + for metric in metrics + if entity_type == "ligand" and is_chemical_cluster_metric(metric) + for threshold in thresholds ] - if test_leakage: - return chunks[:1] - return chunks + if stop_on_cluster: + values = values[:stop_on_cluster] + if not skip_existing_clusters: + return values + pending = [] + for item in values: + metric, threshold = item[0] + output = ( + clusters._sampling_root(data_dir, entity_type) + / "set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + if not clusters.set_cover_is_complete(output): + pending.append(item) + return pending or [[]] -def scatter_compute_protein_leakage( +def scatter_make_directed_set_covers( *, data_dir: Path, - test_leakage: bool, -) -> list[list[tuple[str, str, str]]]: - paths = [path.as_posix() for path in (data_dir / "splits").glob("*parquet")] - chunks = [ - [(path, compare_pair, metric)] - for path in paths - for compare_pair in [ - "train_test", - "train_val", - "val_test", - "train_posebusters", + metrics: list[str], + thresholds: list[int], + stop_on_cluster: int, + skip_existing: bool, + entity_type: clusters.ClusterEntity = "ligand", +) -> list[list[tuple[str, int]]]: + """Scatter one shared directed-cover pass per metric.""" + values = [ + (metric, threshold) + for metric in metrics + if not is_chemical_cluster_metric(metric) + for threshold in thresholds + ] + if stop_on_cluster: + values = values[:stop_on_cluster] + if not skip_existing: + pending = values + else: + pending = [] + if skip_existing: + for metric, threshold in values: + output = ( + clusters._sampling_root(data_dir, entity_type) + / "directed_set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + if not clusters.directed_set_cover_is_complete( + output, + entity_type=entity_type, + ): + pending.append((metric, threshold)) + grouped: dict[str, list[tuple[str, int]]] = {} + for metric, threshold in pending: + grouped.setdefault(metric, []).append((metric, threshold)) + return list(grouped.values()) or [[]] + + +_COMPONENT_REDUCTION_CONTEXT: dict[str, Any] | None = None + + +def _initialize_component_reduction_worker(context: dict[str, Any]) -> None: + """Install immutable per-source state once in each metric worker.""" + global _COMPONENT_REDUCTION_CONTEXT + _COMPONENT_REDUCTION_CONTEXT = context + + +def _reduce_component_metric(metric_index: int, metric: str) -> dict[str, Any]: + """Reduce reciprocal and any-direction connectivity from one metric shard.""" + context = _COMPONENT_REDUCTION_CONTEXT + if context is None: + raise RuntimeError("component reduction worker context is not initialized") + metric_started = time.time() + chemical = is_chemical_cluster_metric(metric) + if chemical: + manifests = [ + clusters.make_score_component_reduction( + data_dir=context["data_dir"], + metric=metric, + thresholds=context["thresholds"], + source_path=context["source"], + read_path=context["local_source"], + all_nodes=context["nodes"], + eligible_systems=context["eligible_systems"], + force_update=context["force_update"], + entity_type=context["entity_type"], + ) ] - for metric in [ - "pli_qcov", - "pocket_qcov", - "pocket_lddt", - "protein_seqsim_weighted_sum", - "protein_fident_weighted_sum", - "protein_lddt_weighted_sum", - "protein_lddt_qcov_weighted_sum", + else: + manifests = [ + clusters.make_score_component_reduction( + data_dir=context["data_dir"], + metric=metric, + thresholds=context["thresholds"], + source_path=context["source"], + read_path=context["local_source"], + all_nodes=context["nodes"], + eligible_systems=context["eligible_systems"], + force_update=context["force_update"], + entity_type=context["entity_type"], + ), + clusters.make_directed_cover_component_reduction( + data_dir=context["data_dir"], + metric=metric, + thresholds=context["thresholds"], + source_path=context["source"], + read_path=context["local_source"], + all_nodes=context["nodes"], + eligible_systems=context["eligible_systems"], + force_update=context["force_update"], + entity_type=context["entity_type"], + ), ] - ] - if test_leakage: - return chunks[:1] - return chunks + return { + "metric_index": metric_index, + "metric": metric, + "output_rows": sum( + int(output["rows"]) + for manifest in manifests + for output in manifest["outputs"] + ), + "elapsed_seconds": time.time() - metric_started, + } -def compute_ligand_leakage( +def make_component_reductions( *, data_dir: Path, - inputs: list[tuple[str, str, str]], + source_paths: list[str], + metrics: list[str], + thresholds: list[int], + scratch_dir: Path, + force_update: bool, + metric_workers: int = 1, + entity_type: clusters.ClusterEntity = "ligand", ) -> None: - [(split_file, compare_pair, metric)] = inputs - leakage.compute_ligand_leakage( - data_dir=data_dir, - split_file=split_file, - compare_pair=compare_pair, - metric=metric, - ) + """Map reciprocal-minimum edge sources to exact component reductions.""" + if not source_paths: + return + if metric_workers < 1: + raise ValueError("component reduction metric workers must be positive") + nonchemical_metrics = [ + metric for metric in metrics if not is_chemical_cluster_metric(metric) + ] + chemical_metrics = [ + metric for metric in metrics if is_chemical_cluster_metric(metric) + ] + generic_nodes: list[str] = [] + generic_systems: set[str] | None = None + if nonchemical_metrics and entity_type != "interface": + generic_nodes, generic_systems = clusters.component_node_universe( + data_dir=data_dir, + metric=nonchemical_metrics[0], + entity_type=entity_type, + ) + interface_nodes: dict[str, list[str]] = {} + if entity_type == "interface": + for metric in nonchemical_metrics: + interface_nodes[metric], _ = clusters.component_node_universe( + data_dir=data_dir, + metric=metric, + entity_type=entity_type, + ) + chemical_nodes: list[str] = [] + if chemical_metrics: + # every chemical metric shares the ligand_smiles_id node universe, so it + # is resolved once and reused for every chemical source below. + chemical_nodes, _ = clusters.component_node_universe( + data_dir=data_dir, + metric=chemical_metrics[0], + entity_type=entity_type, + ) + scratch_dir.mkdir(exist_ok=True, parents=True) + for source_index, source_value in enumerate(source_paths): + source = Path(source_value) + source_metric = source.parent.name.removeprefix("metric=") + if source_metric not in metrics: + raise ValueError( + f"component source metric is not selected: {source_metric}" + ) + is_chemical = is_chemical_cluster_metric(source_metric) + source_metrics = [source_metric] + nodes = ( + chemical_nodes + if is_chemical + else interface_nodes.get(source_metric, generic_nodes) + ) + eligible_systems = None if is_chemical else generic_systems + pending_metrics = [ + metric + for metric in source_metrics + if force_update + or not ( + clusters.score_component_reduction_is_complete( + data_dir=data_dir, + metric=metric, + thresholds=thresholds, + source_path=source, + all_nodes=nodes, + eligible_systems=eligible_systems, + entity_type=entity_type, + ) + if is_chemical + else ( + clusters.score_component_reduction_is_complete( + data_dir=data_dir, + metric=metric, + thresholds=thresholds, + source_path=source, + all_nodes=nodes, + eligible_systems=eligible_systems, + entity_type=entity_type, + ) + and clusters.directed_cover_component_reduction_is_complete( + data_dir=data_dir, + metric=metric, + thresholds=thresholds, + source_path=source, + all_nodes=nodes, + eligible_systems=eligible_systems, + entity_type=entity_type, + ) + ) + ) + ] + if not pending_metrics: + LOG.info( + "component reduction source already complete: source=%s metrics=%d", + source.name, + len(source_metrics), + ) + continue + source_started = time.time() + LOG.info( + "component reduction source start: source=%s size_bytes=%d " + "pending_metrics=%d/%d nodes=%d", + source.name, + source.stat().st_size, + len(pending_metrics), + len(source_metrics), + len(nodes), + ) + local_source = scratch_dir / f"{source_index}-{source.name}" + copyfile(source, local_source) + try: + LOG.info( + "component reduction copied source to scratch: source=%s " + "elapsed_seconds=%.1f", + source.name, + time.time() - source_started, + ) + context = { + "data_dir": data_dir, + "thresholds": thresholds, + "source": source, + "local_source": local_source, + "nodes": nodes, + "eligible_systems": eligible_systems, + "force_update": force_update, + "entity_type": entity_type, + } -def compute_protein_leakage( - *, - data_dir: Path, - inputs: list[tuple[str, str, str]], -) -> None: - [(split_file, compare_pair, metric)] = inputs - leakage.compute_protein_leakage( - data_dir=data_dir, - split_file=split_file, - compare_pair=compare_pair, - metric=metric, - ) + def log_metric_start(metric_index: int, metric: str) -> None: + LOG.info( + "component reduction metric start: source=%s metric=%s " + "progress=%d/%d workers=%d", + source.name, + metric, + metric_index, + len(pending_metrics), + min(metric_workers, len(pending_metrics)), + ) + def log_metric_complete(result: dict[str, Any]) -> None: + LOG.info( + "component reduction metric complete: source=%s metric=%s " + "output_rows=%d elapsed_seconds=%.1f", + source.name, + result["metric"], + result["output_rows"], + result["elapsed_seconds"], + ) -def scatter_make_links( - *, - data_dir: Path, - search_dbs: list[str], -) -> list[list[str]]: - return [[obj] for obj in search_dbs] + workers = min(metric_workers, len(pending_metrics)) + if workers == 1: + for metric_index, metric in enumerate(pending_metrics, start=1): + log_metric_start(metric_index, metric) + _initialize_component_reduction_worker(context) + log_metric_complete(_reduce_component_metric(metric_index, metric)) + else: + for metric_index, metric in enumerate(pending_metrics, start=1): + log_metric_start(metric_index, metric) + with ProcessPoolExecutor( + max_workers=workers, + initializer=_initialize_component_reduction_worker, + initargs=(context,), + ) as executor: + futures = [ + executor.submit(_reduce_component_metric, metric_index, metric) + for metric_index, metric in enumerate(pending_metrics, start=1) + ] + wait(futures, return_when=ALL_COMPLETED) + for future in futures: + log_metric_complete(future.result()) + finally: + local_source.unlink(missing_ok=True) + LOG.info( + "component reduction source complete: source=%s metrics=%d " + "elapsed_seconds=%.1f", + source.name, + len(pending_metrics), + time.time() - source_started, + ) -def make_links( +def merge_component_reductions( *, data_dir: Path, - search_dbs: list[str], - cpu: int = 8, + metrics: list[str], + thresholds: list[int], + entity_type: clusters.ClusterEntity = "ligand", ) -> None: - from plinder.data.save_linked_structures import make_linked_structures_data_file - - save_dir = data_dir / "assignments" - linked_structures = data_dir / "linked_staging" - for search_db in search_dbs: - output_file = linked_structures / f"{search_db}_links.parquet" - make_linked_structures_data_file( + """Merge source reductions into internal connectivity labels.""" + started = time.time() + for index, metric in enumerate(metrics, start=1): + metric_started = time.time() + LOG.info( + "merge_component_reductions: metric=%s progress=%d/%d", + metric, + index, + len(metrics), + ) + clusters.merge_score_component_reductions( data_dir=data_dir, - search_db=search_db, - superposed_folder=save_dir, - output_file=output_file, - num_processes=cpu, + metric=metric, + thresholds=thresholds, + entity_type=entity_type, + ) + if not is_chemical_cluster_metric(metric): + clusters.merge_directed_cover_component_reductions( + data_dir=data_dir, + metric=metric, + thresholds=thresholds, + entity_type=entity_type, + ) + elapsed = time.time() - started + rate = index / elapsed + LOG.info( + "merge_component_reductions: metric=%s complete " + "elapsed_seconds=%.1f overall_eta_seconds=%.1f", + metric, + time.time() - metric_started, + (len(metrics) - index) / rate, ) -def make_linked_structures( +def make_set_covers( *, data_dir: Path, - search_dbs: list[str], - cpu: int = 8, - force_update: bool = False, + metric_threshold: list[tuple[str, int]], + skip_existing_clusters: bool, + scratch_dir: Path | None = None, + threads: int = 1, + entity_type: clusters.ClusterEntity = "ligand", ) -> None: - import multiprocessing - - linked_structures = data_dir / "linked_staging" - for search_db in search_dbs: - if search_db == "holo": - continue - source_structures = linked_structures / "source" / search_db - source_structures.mkdir(exist_ok=True, parents=True) - df = pd.read_parquet( - linked_structures / f"{search_db}_links.parquet", columns=["id"] - ) - LOG.info( - f"make_linked_structures: collecting {df['id'].nunique()} {search_db} linked structures" - ) - func = None - if search_db == "apo": - func = utils.apo_file_from_link_id - elif search_db == "pred": - func = utils.pred_file_from_link_id - if func is not None: - args = [ - (data_dir, source_structures, link_id, force_update) - for link_id in df["id"].unique() - ] - with multiprocessing.get_context("spawn").Pool(cpu) as p: - p.starmap(func, args) - utils.pack_source_structures(data_dir, search_db) + """Compute one ligand-Tanimoto set cover after component reduction.""" + if not metric_threshold: + LOG.info("make_set_covers: all set covers are cached") + return + [(metric, threshold)] = metric_threshold + clusters.make_set_cover( + data_dir=data_dir, + metric=metric, + threshold=threshold, + skip_existing_clusters=skip_existing_clusters, + scratch_dir=scratch_dir, + threads=threads, + entity_type=entity_type, + ) -def scatter_score_linked_structures( +def make_directed_set_covers( *, data_dir: Path, - search_dbs: list[str], - batch_size: int, -) -> list[list[tuple[str, str]]]: - items = [] - for search_db in search_dbs: - links = pd.read_parquet( - data_dir / "linked_staging" / f"{search_db}_links.parquet" - ) - items.extend( - [ - (search_db, system_id) - for system_id in sorted(links["reference_system_id"]) - ] + metric_threshold: list[tuple[str, int]], + skip_existing: bool, + scratch_dir: Path | None = None, + threads: int = 1, + entity_type: clusters.ClusterEntity = "ligand", +) -> None: + """Compute requested directed covers, sharing work within each metric.""" + if not metric_threshold: + LOG.info("make_directed_set_covers: all covers are cached") + return + grouped: dict[str, list[int]] = {} + for metric, threshold in metric_threshold: + grouped.setdefault(metric, []).append(threshold) + for metric, thresholds in grouped.items(): + clusters.make_directed_set_covers( + data_dir=data_dir, + metric=metric, + thresholds=thresholds, + skip_existing=skip_existing, + scratch_dir=scratch_dir, + threads=threads, + entity_type=entity_type, ) - return [items[pos : pos + batch_size] for pos in range(0, len(items), batch_size)] -def score_linked_structures( +def summarize_clusters( *, data_dir: Path, - search_dbs: list[str], - system_ids: list[tuple[str, str]], - cpu: int = 8, - force_update: bool = False, + metrics: list[str], + thresholds: list[int], + entity_type: clusters.ClusterEntity = "ligand", ) -> None: - import multiprocessing + """Validate and summarize every cluster artifact before index publication.""" + from plinder.data.pipeline.score import summarize_clustering_artifacts - from plinder.data.save_linked_structures import ( - system_save_and_score_representatives, + summarize_clustering_artifacts( + data_dir, + metrics=metrics, + thresholds=thresholds, + entity_type=entity_type, ) - linked_structures = data_dir / "linked_staging" - grouped = { - search_db: [tup[1] for tup in system_ids if tup[0] == search_db] - for search_db in search_dbs - } - dfs = [] - for search_db in search_dbs: - df = pd.read_parquet(linked_structures / f"{search_db}_links.parquet") - slc = df[df["reference_system_id"].isin(grouped[search_db])] - if not slc.empty: - dfs.append(slc.copy()) - dfs[-1]["kind"] = search_db - if not len(dfs): - LOG.info("no linked structures to make") - return - links = pd.concat(dfs).reset_index(drop=True) - - with multiprocessing.get_context("spawn").Pool(cpu) as p: - p.starmap( - system_save_and_score_representatives, - [ - (system, group, data_dir, search_db, linked_structures, force_update) - for (search_db, system), group in links.groupby( - ["kind", "reference_system_id"] - ) - ], - ) + +def finalize_index( + *, + data_dir: Path, + weekly_ligand_clusters: Path | None = None, + weekly_interface_clusters: Path | None = None, +) -> None: + """Publish annotation enrichment and queryable cluster sidecars.""" + lookup_was_current = _completed_alignment_chain_lookup(data_dir) is not None + utils.finalize_index( + data_dir=data_dir, + weekly_ligand_clusters=weekly_ligand_clusters, + weekly_interface_clusters=weekly_interface_clusters, + ) + # finalize_index preserves the entry, chain, pocket, and interface fields + # used to build the representative inputs. Refresh those source signatures + # so an otherwise valid mapped release does not become stale merely because + # the final tables were published. + if lookup_was_current: + _refresh_representative_source_manifests(data_dir) + _write_alignment_chain_lookup_manifest(data_dir) + collate.finalize_repair_marker(data_dir) diff --git a/src/plinder/data/pipeline/transform.py b/src/plinder/data/pipeline/transform.py index 5d7a9e488..47e87163d 100644 --- a/src/plinder/data/pipeline/transform.py +++ b/src/plinder/data/pipeline/transform.py @@ -1,378 +1,163 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -import tarfile +import re from pathlib import Path -from typing import Any import numpy as np import pandas as pd - -def parse_pdb_range(pdb_range: str) -> tuple[str, str, str]: - """ - Parse the PDB ranges from the raw ECOD dataset. - Default to ".", "0", "0" if it's unparseable. - - Parameters - ---------- - pdb_range : str - "-"-delimited range values - - Returns - ------- - chain, start, end : tuple[str, str, str] - """ - if ":" not in pdb_range: - return ".", "0", "0" - try: - chain, range_str = pdb_range.split(":") - except ValueError: - return ".", "0", "0" - ranges = range_str.split("-") - # single range value - if len(ranges) == 1: - fr = to = ranges[0] - # two positive range values - elif len(ranges) == 2: - fr, to = ranges - # one negative range value - elif len(ranges) == 3: - if not ranges[1]: - fr, to = ranges[0], f"-{ranges[-1]}" - else: - fr, to = f"-{ranges[1]}", ranges[-1] - # two negative range values - elif len(ranges) == 4: - fr, to = f"-{ranges[1]}", f"-{ranges[-1]}" - else: - raise Exception(f"Could not parse: {pdb_range}") - return chain, fr, to - - -def transform_ecod_data(*, raw_ecod_path: Path) -> pd.DataFrame: - """ - Convert the raw ECOD data to a dataset more - amenable to the plinder annotation data. - - Parameters - ---------- - df : pd.DataFrame - the raw ECOD dataset - - Returns - ------- - transformed : pd.DataFrame - the transformed ECOD dataset - """ - df = pd.read_csv(raw_ecod_path, sep="\t", header=1, skiprows=3) - domains = [] - for pdb, chain, pdb_ranges, ecod_domain_id, t_name in zip( - df["pdb"], - df["chain"], - df["pdb_range"], - df["ecod_domain_id"], - df["t_name"], - ): - for pdb_range in pdb_ranges.split(","): - chain, fr, to = parse_pdb_range(pdb_range) - domains.append((pdb, chain, ecod_domain_id, t_name, fr, to)) - cols = ["pdb", "chain", "domainid", "domain", "pdb_from", "pdb_to"] - return pd.DataFrame(domains, columns=cols) - - -def transform_panther_data(*, raw_panther_path: Path) -> pd.DataFrame: +AFFINITY_RECORD_COLUMNS = [ + "pdbid_ligid", + "pdb_id", + "ligand_het_id", + "reactant_set_id", + "monomer_id", + "curation_source", + "article_doi", + "bindingdb_entry_doi", + "source_row", + "target_sequences", + "target_sequence", + "endpoint", + "raw_value", + "relation", + "value_nm", + "pchembl", +] + + +def transform_bindingdb_measurements( + *, raw_affinity_path: Path, chunksize: int = 100_000 +) -> pd.DataFrame: + """Keep each Ki/Kd measurement linked to its source row and target. + + PDB/CCD cross-references are candidate matches, not evidence that an + assay measured a particular deposited complex. ``relation`` applies to + the logarithmic pKi/pKd value, so a raw ``Ki > 100 nM`` is ``pKi < 7``. """ - Unpack the tarball archive and collect the - contained files to a single parquet file. - - Parameters - ---------- - raw_panther_path : Path - location of panther tarball - - Returns - ------- - transformed : pd.DataFrame - the collated panther dataset - """ - panther_dir = raw_panther_path.parent - with tarfile.open(raw_panther_path) as arch: - arch.extractall(panther_dir) - dfs = [] - names = ["uniprotac", "panther"] - for path in (panther_dir / "panther_classifications").rglob("*"): - dfs.append(pd.read_csv(path, delimiter="\t", header=None, names=names)) - dfs[-1]["panther_class"] = path.name - return pd.concat(dfs).drop_duplicates() - - -def transform_bindingdb_affinity_data(*, raw_affinity_path: Path) -> pd.DataFrame: - # TODO: fix this bug https://github.com/plinder-org/plinder/issues/94 - """ - Unpack the tarball archive and collect the - contained files to a single parquet file. - - Parameters - ---------- - raw_affinity_path : Path - location of affinity data - - Returns - ------- - transformed : pd.DataFrame - median affinity dataset - """ - - def calc_pchembl(affinity: float) -> Any: - affinity = affinity * 10**-9 - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - - cols = [ + header = pd.read_csv(raw_affinity_path, sep="\t", nrows=0).columns.tolist() + sequence_columns = [ + column + for column in header + if re.fullmatch(r"BindingDB Target Chain\s+Sequence(?: \d+)?", column) + ] + if not sequence_columns: + raise ValueError("BindingDB TSV has no target-chain sequence columns") + required = [ "Ligand HET ID in PDB", "PDB ID(s) for Ligand-Target Complex", "Ki (nM)", - # "IC50 (nM)", "Kd (nM)", - "EC50 (nM)", ] - df = pd.read_csv(raw_affinity_path, sep="\t", usecols=cols, low_memory=False) - - df["pchembl"] = ( - # df[["Ki (nM)", "IC50 (nM)", "Kd (nM)"]] - df[["Ki (nM)", "Kd (nM)"]] - .apply(set, axis=1) - .apply(lambda x: [i for i in x if str(i) != "nan"]) - ) - df = df[df["pchembl"].apply(lambda x: x != [])] - df["pchembl"] = df["pchembl"].apply( - lambda x: calc_pchembl(float(str(x[0]).replace(">", "").replace("<", ""))) - ) - - df = df[ - ["PDB ID(s) for Ligand-Target Complex", "Ligand HET ID in PDB", "pchembl"] - ].drop_duplicates() - df = df[ - (df["Ligand HET ID in PDB"].notna()) - & (df["PDB ID(s) for Ligand-Target Complex"].notna()) - ] - df["pdb_id"] = df["PDB ID(s) for Ligand-Target Complex"].apply( - lambda x: x.split(",") - ) - df = df.explode(["pdb_id"]).drop_duplicates() - df["pdbid_ligid"] = ( - df["pdb_id"].str.upper() + "_" + df["Ligand HET ID in PDB"].str.strip() - ) - df = df[["pdbid_ligid", "pchembl"]].drop_duplicates() - - return df.groupby("pdbid_ligid").median().reset_index() - - -def transform_papyrus_affinity_data(*, raw_affinity_path: Path) -> pd.DataFrame: - """ - Unpack the tarball archive and collect the - contained files to a single parquet file. - - Parameters - ---------- - raw_affinity_path : Path - location of affinity data - - Returns - ------- - transformed : pd.DataFrame - median affinity dataset - """ - df = pd.read_csv(raw_affinity_path, sep="\t", compression="zip") - affinity_df = ( - df[ - [ - "accession", - "Quality", - "source", - "pchembl_value_Median", - "PDBID_ligand", - "PDBID_protein", - ] - ] - .copy() - .rename(columns={"pchembl_value_Median": "pchembl"}) - ) - affinity_df["PDBID_protein"] = affinity_df["PDBID_protein"].apply( - lambda x: x.split(";") - ) - affinity_df = affinity_df.explode("PDBID_protein") - affinity_df = affinity_df[affinity_df.pchembl.notna()] - affinity_df["pdbid_ligid"] = ( - affinity_df["PDBID_protein"].str.upper() + "_" + affinity_df["PDBID_ligand"] - ) - return ( - affinity_df[["pdbid_ligid", "pchembl"]] - .groupby("pdbid_ligid") - .median() - .reset_index() - ) - - -def transform_moad_affinity_data(*, raw_affinity_path: Path) -> pd.DataFrame: - """ - Unpack the tarball archive and collect the - contained files to a single parquet file. - - Parameters - ---------- - raw_affinity_path : Path - location of affinity data - - Returns - ------- - transformed : pd.DataFrame - median affinity dataset - """ - - def calc_pchembl(affinity: float, unit: str) -> Any: - if unit == "fM": - affinity = affinity * 10**-15 - - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - elif unit == "pM": - affinity = affinity * 10**-12 - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - elif unit == "nM": - affinity = affinity * 10**-9 - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - elif unit == "uM": - affinity = affinity * 10**-6 - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - elif unit == "mM": - affinity = affinity * 10**-3 - if affinity > 0: - return -1.0 * np.log10(affinity) - else: - return np.nan - elif unit == "M": - return affinity - - with open(raw_affinity_path) as f: - combined_list = [] - for line in f.readlines(): - line_split = line.split(",") - tmp_enzyme_class = line_split[0] - tmp_pdbid = line_split[2] - if len(tmp_enzyme_class.split(".")) == 4: - new_enzyme_class = tmp_enzyme_class - if len(tmp_pdbid) > 0: - if "Family" in line_split[1]: - family_representative = True - else: - family_representative = False - new_pdbid = tmp_pdbid - if (line_split[3] != "") & (line_split[5] != "Ka"): - combined_list.append( - [ - new_enzyme_class, - family_representative, - new_pdbid, - line_split[3], - line_split[4], - line_split[7], - line_split[8], - line_split[9], - ] - ) - moad_df = pd.DataFrame( - combined_list, - columns=[ - "ec_no.", - "ec_family_rep", - "pdbid", - "binder_and_chain", - "valid_ligand", - "affinity", - "unit", - "smiles", - ], - ) - moad_df["pdbid"] = moad_df["pdbid"].str.lower() - - moad_df["binder_id"] = moad_df["binder_and_chain"].apply(lambda x: x.split(":")[0]) - moad_df["binder_id"] = moad_df["binder_id"].apply(lambda x: x.split()) - moad_df = moad_df.explode("binder_id") - moad_df["pdbid_ligid"] = moad_df["pdbid"].str.upper() + "_" + moad_df["binder_id"] - # This will set instances with undefined affinity to nan - moad_df["pchembl"] = moad_df[["affinity", "unit"]].apply( - lambda x: calc_pchembl(float(x[0]), x[1]) if x[0] != "" else np.nan, axis=1 - ) - return ( - moad_df[["pdbid_ligid", "pchembl"]] - .groupby("pdbid_ligid") - .median() - .reset_index() + missing = sorted(set(required).difference(header)) + if missing: + raise ValueError(f"BindingDB TSV is missing columns: {missing}") + reactant_column = "BindingDB Reactant_set_id" + monomer_column = "BindingDB MonomerID" + source_columns = { + "curation_source": "Curation/DataSource", + "article_doi": "Article DOI", + "bindingdb_entry_doi": "BindingDB Entry DOI", + } + columns = required + sequence_columns + if reactant_column in header: + columns.append(reactant_column) + if monomer_column in header: + columns.append(monomer_column) + columns.extend(column for column in source_columns.values() if column in header) + + parts: list[pd.DataFrame] = [] + for chunk in pd.read_csv( + raw_affinity_path, + sep="\t", + usecols=columns, + dtype="string", + chunksize=chunksize, + ): + chunk = chunk.loc[ + chunk[required[0]].notna() & chunk[required[1]].notna() + ].copy() + if chunk.empty: + continue + chunk["source_row"] = chunk.index + chunk["target_sequences"] = chunk[sequence_columns].apply( + lambda row: [ + value.strip().upper() + for value in row + if isinstance(value, str) and value.strip() + ], + axis=1, + ) + chunk["target_sequence"] = chunk["target_sequences"].map( + lambda values: values[0] if len(values) == 1 else None + ) + chunk["reactant_set_id"] = ( + chunk[reactant_column] if reactant_column in chunk else pd.NA + ) + chunk["monomer_id"] = ( + chunk[monomer_column] if monomer_column in chunk else pd.NA + ) + for output, source in source_columns.items(): + chunk[output] = chunk[source] if source in chunk else pd.NA + for endpoint in ("Ki", "Kd"): + source = f"{endpoint} (nM)" + records = chunk.loc[chunk[source].notna()].copy() + records["raw_value"] = records[source].str.strip() + records = records.loc[records["raw_value"].ne("")].copy() + if records.empty: + continue + parsed = records["raw_value"].str.extract( + r"^(?P<=|>=|<|>|=)?\s*" + r"(?P(?:\d+(?:\.\d*)?|\.\d+)(?:[Ee][+-]?\d+)?)$" + ) + records["value_nm"] = pd.to_numeric(parsed["value"], errors="coerce") + records.loc[records["value_nm"] <= 0, "value_nm"] = np.nan + records["relation"] = ( + parsed["bound"] + .fillna("=") + .map({"=": "=", "<": ">", "<=": ">=", ">": "<", ">=": "<="}) + ) + records.loc[records["value_nm"].isna(), "relation"] = None + with np.errstate(divide="ignore", invalid="ignore"): + records["pchembl"] = 9 - np.log10(records["value_nm"]) + records["endpoint"] = endpoint + records["pdb_id"] = records[required[1]].str.split(r"[,;]") + records = records.explode("pdb_id") + records["pdb_id"] = records["pdb_id"].str.strip().str.upper() + records = records.loc[records["pdb_id"].str.fullmatch(r"[A-Z0-9]{4}")] + records["ligand_het_id"] = records[required[0]].str.strip().str.upper() + records["pdbid_ligid"] = records["pdb_id"] + "_" + records["ligand_het_id"] + parts.append(records[AFFINITY_RECORD_COLUMNS]) + + if not parts: + return pd.DataFrame(columns=AFFINITY_RECORD_COLUMNS) + return pd.concat(parts, ignore_index=True).drop_duplicates( + ["source_row", "pdb_id", "ligand_het_id", "endpoint"] ) -def transform_components_data(*, raw_components_path: Path) -> pd.DataFrame: - import gemmi - - data = gemmi.cif.read_file(raw_components_path.as_posix()) - rows = [] - for block in data: - ( - binder_id, - chemical_name, - molecular_weight, - ) = block.find("_chem_comp.", ["id", "name", "formula_weight"])[0] - canonical_smiles, isomeric_smiles, inchikey = None, None, None - for desc_row in block.find( - "_pdbx_chem_comp_descriptor.", - ["comp_id", "type", "program", "descriptor"], - ): - if (desc_row[1].strip() == "SMILES_CANONICAL") and ( - desc_row[2].strip() == '"OpenEye OEToolkits"' - ): - canonical_smiles = desc_row[3].strip('"').strip(";") - - if (desc_row[1].strip() == "SMILES") and ( - desc_row[2].strip() == '"OpenEye OEToolkits"' - ): - isomeric_smiles = desc_row[3].replace('"', "") - - if desc_row[1].strip() == "InChIKey": - inchikey = desc_row[3] - if any((i is None for i in (canonical_smiles, isomeric_smiles, inchikey))): - continue - rows.append( - ( - binder_id, - chemical_name, - molecular_weight, - canonical_smiles, - isomeric_smiles, - inchikey, - ) - ) - return pd.DataFrame( - rows, - columns=[ - "binder_id", - "chemical_name", - "molecular_weight", - "canonical_smiles", - "isomeric_smiles", - "inchikey", - ], +def strict_bindingdb_candidates(records: pd.DataFrame) -> pd.DataFrame: + """Summarize only comparable, uncensored measurements per target/endpoint.""" + columns = ["pdbid_ligid", "target_sequence", "endpoint", "pchembl", "count"] + if records.empty: + return pd.DataFrame(columns=columns) + # Multi-chain or missing-target records cannot be checked against one + # receptor sequence; do not let them disappear before the ambiguity test. + unusable_keys = records.loc[ + records["target_sequence"].isna(), "pdbid_ligid" + ].unique() + eligible = records.loc[~records["pdbid_ligid"].isin(unusable_keys)].copy() + if eligible.empty: + return pd.DataFrame(columns=columns) + eligible["valid"] = ( + eligible["relation"].eq("=") & eligible["pchembl"].notna() + ).fillna(False) + grouped = eligible.groupby(["pdbid_ligid", "target_sequence"], sort=False).agg( + endpoint=("endpoint", "first"), + endpoint_count=("endpoint", "nunique"), + all_valid=("valid", "all"), + pchembl=("pchembl", "median"), + count=("pchembl", "size"), ) + grouped = grouped.loc[grouped["all_valid"] & grouped["endpoint_count"].eq(1)] + return grouped.reset_index()[columns] diff --git a/src/plinder/data/pipeline/update_archives.py b/src/plinder/data/pipeline/update_archives.py new file mode 100644 index 000000000..b75ccb485 --- /dev/null +++ b/src/plinder/data/pipeline/update_archives.py @@ -0,0 +1,187 @@ +"""Carry canonical ligand archives into a prepared entry-update workspace.""" + +from __future__ import annotations + +import argparse +import json +from pathlib import Path +from shutil import rmtree +from typing import Any + +import duckdb +import pyarrow as pa +import pyarrow.parquet as pq + +from plinder.core.utils.files import file_sha256, link_or_copy_file, write_json_atomic +from plinder.data.pipeline import collate, tasks +from plinder.data.pipeline.score import finalize_ligand_archives +from plinder.data.pipeline.update_entries import _file_stats, _prepared_entry_outputs + + +def update_ligand_archives( + workspace: Path, *, threads: int = 4, memory_limit: str = "8GB" +) -> dict[str, Any]: + """Replace changed entries' canonical SDFs while keeping the base read-only. + + Unchanged shards are hard-linked, or copied across filesystems. Treat release + files as immutable: subsequent updates replace whole files, never edit them + in place. Reruns rebuild affected shards and validate the complete archive set. + Scores, clusters and other downstream work remain pending. + """ + workspace = workspace.resolve(strict=True) + entry_marker = workspace / "entry_update.json" + entries = json.loads(entry_marker.read_text()) + if entries["status"] != collate.REPAIR_REQUIRED_STATUS: + raise ValueError( + "finish preparing entry tables before updating ligand archives" + ) + base = Path(entries["base_release"]).resolve(strict=True) + if workspace == base or base in workspace.parents: + raise ValueError("update ligand archives outside the existing release") + prepared = _prepared_entry_outputs(workspace) + base_tables = collate.entry_table_paths(base) + if ( + _file_stats(prepared) != entries["outputs"] + or _file_stats(base_tables) != entries["inputs"]["base_tables"] + ): + raise ValueError("entry tables changed; prepare a new update workspace") + + source_manifest = base / "ligand_archives/manifest.json" + source_report = json.loads(source_manifest.read_text()) + old_archives = { + path.stem: path for path in sorted((base / "ligand_archives").glob("*.parquet")) + } + if ( + source_report["status"] != "complete" + or source_report["shard_count"] != len(old_archives) + or source_report["ligand_count"] + != sum(pq.read_metadata(path).num_rows for path in old_archives.values()) + or source_report["compressed_bytes"] + != sum(path.stat().st_size for path in old_archives.values()) + ): + raise ValueError("base ligand archives do not match their completion manifest") + changed = sorted( + set(entries["ingested_pdb_ids"]) | set(entries["obsolete_pdb_ids"]) + ) + changed_codes = {pdb_id[1:3] for pdb_id in changed} + incoming = workspace / ".incoming" + sdf_sources = { + str(path): path + for pdb_id in entries["ingested_pdb_ids"] + for path in ( + incoming / "raw_entries" / pdb_id[1:3] / pdb_id / "ligand_files" + ).glob("*.sdf") + } + sources = { + str(path): path + for path in [ + entry_marker, + source_manifest, + *old_archives.values(), + *prepared.values(), + *base_tables.values(), + ] + } + sources.update(sdf_sources) + before = _file_stats(sources) + target = workspace / "ligand_archives" + stage = workspace / ".ligand_archives.pending" + backup = workspace / ".ligand_archives.previous" + if backup.exists(): + if not target.exists(): + backup.rename(target) + else: + rmtree(backup) + if stage.exists(): + rmtree(stage) + stage.mkdir() + try: + tasks.make_canonical_ligand_archives( + data_dir=incoming, two_char_codes=sorted(changed_codes) + ) + expected_shards = [] + with duckdb.connect() as connection: + collate._configure_duckdb( + connection, threads=threads, memory_limit=memory_limit, scratch_dir=None + ) + connection.register( + "changed_entries", + pa.table({"pdb_id": pa.array(changed, type=pa.string())}), + ) + for code in sorted(set(old_archives) | changed_codes): + output = stage / f"{code}.parquet" + if code not in changed_codes: + link_or_copy_file(old_archives[code].resolve(strict=True), output) + expected_shards.append(code) + continue + queries = [] + if code in old_archives: + connection.read_parquet(str(old_archives[code])).create_view( + "old_ligands", replace=True + ) + queries.append( + "SELECT old_ligands.* FROM old_ligands ANTI JOIN changed_entries USING (pdb_id)" + ) + new_archive = incoming / "ligand_archives" / f"{code}.parquet" + if new_archive.is_file(): + connection.read_parquet(str(new_archive)).create_view( + "new_ligands", replace=True + ) + queries.append("SELECT * FROM new_ligands") + if not queries: + continue + query = " UNION ALL BY NAME ".join(queries) + if not collate._fetch_scalar( + connection, f"SELECT count(*) FROM ({query})" + ): + continue + collate._copy_query( + connection, + f"SELECT * FROM ({query}) ORDER BY pdb_id, ligand_asym_id", + output, + row_group_size=2_048, + ) + expected_shards.append(code) + report = finalize_ligand_archives( + workspace, + archive_dir=stage, + expected_shards=expected_shards, + threads=threads, + memory_limit=memory_limit, + ) + if before != _file_stats(sources): + raise RuntimeError("archive inputs changed while preparing the update") + report.update( + updated_pdb_ids=changed, + entry_update_sha256=file_sha256(entry_marker), + base_manifest_sha256=file_sha256(source_manifest), + ) + write_json_atomic(stage / "manifest.json", report) + if target.exists(): + target.rename(backup) + stage.rename(target) + except BaseException: + if stage.exists(): + rmtree(stage) + if backup.exists() and not target.exists(): + backup.rename(target) + raise + if backup.exists(): + rmtree(backup) + return report + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("workspace", type=Path) + parser.add_argument("--threads", type=int, default=4) + parser.add_argument("--memory-limit", default="8GB") + args = parser.parse_args() + report = update_ligand_archives( + args.workspace, threads=args.threads, memory_limit=args.memory_limit + ) + print(json.dumps(report, indent=2, sort_keys=True)) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/update_entries.py b/src/plinder/data/pipeline/update_entries.py new file mode 100644 index 000000000..6fd7730f1 --- /dev/null +++ b/src/plinder/data/pipeline/update_entries.py @@ -0,0 +1,349 @@ +# Copyright (c) 2026, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Prepare updated entry tables in a separate, resumable workspace.""" + +from __future__ import annotations + +import argparse +import json +from concurrent.futures import ThreadPoolExecutor +from pathlib import Path +from shutil import copy2 +from typing import Any, Mapping + +import duckdb +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +from omegaconf import OmegaConf + +from plinder.core.utils.files import write_json_atomic +from plinder.data.annotations.affinity import publish_affinity_tables +from plinder.data.pipeline import collate, config +from plinder.data.pipeline.collate import ENTRY_TABLES, entry_table_paths +from plinder.data.pipeline.ingest import REQUIRED_REFERENCE_FILES, ingest_pdb_batch +from plinder.data.pipeline.updates import REVISION_COLUMNS, _signature, load_update_plan + + +def _file_stats(paths: Mapping[str, Path]) -> dict[str, dict[str, int]]: + return { + name: {"size": path.stat().st_size, "mtime_ns": path.stat().st_mtime_ns} + for name, path in paths.items() + } + + +def _prepared_entry_outputs(root: Path) -> dict[str, Path]: + return { + **entry_table_paths(root), + "ligand_affinity": root / "index/ligand_affinity.parquet", + "bindingdb_measurements": root / "index/bindingdb_measurements.parquet", + "collation": root / "index" / collate.FINAL_MARKER_NAME, + } + + +def _combine_tables( + base: Path, + incoming: Path | None, + stage: Path, + removed: list[str], + *, + threads: int, + memory_limit: str, + scratch_dir: Path | None, +) -> dict[str, int]: + """Replace complete entries, including their system-validation rows.""" + stage.mkdir(parents=True, exist_ok=True) + workers = min(4, threads, len(ENTRY_TABLES)) + removed_entries = pa.table({"entry_pdb_id": pa.array(removed, type=pa.string())}) + + def write_table(item: tuple[str, tuple[str, str]]) -> tuple[str, int]: + name, (filename, order_by) = item + connection = duckdb.connect() + try: + collate._configure_duckdb( + connection, + threads=max(1, threads // workers), + memory_limit=memory_limit, + scratch_dir=scratch_dir / name if scratch_dir is not None else None, + ) + connection.register("removed_entries", removed_entries) + connection.read_parquet(str(base / "index" / filename)).create_view( + "old_rows", replace=True + ) + condition = ( + "split_part(old_rows.system_id, '__', 1) = removed_entries.entry_pdb_id" + if name == "system_validation" + else "old_rows.entry_pdb_id = removed_entries.entry_pdb_id" + ) + retained = f"SELECT old_rows.* FROM old_rows ANTI JOIN removed_entries ON {condition}" + query = retained + if incoming is not None: + connection.read_parquet(str(incoming / "index" / filename)).create_view( + "new_rows", replace=True + ) + query += " UNION ALL BY NAME SELECT * FROM new_rows" + collate._copy_query( + connection, + f"SELECT * FROM ({query}) ORDER BY {order_by}", + stage / filename, + row_group_size=100_000, + ) + return name, int(pq.ParquetFile(stage / filename).metadata.num_rows) + finally: + connection.close() + + with ThreadPoolExecutor(max_workers=workers) as pool: + return dict(pool.map(write_table, ENTRY_TABLES.items())) + + +def apply_entry_update( + plan_dir: Path, + output_dir: Path, + *, + validation_root: Path, + annotation_cfg: Mapping[str, Any], + entry_cfg: Mapping[str, Any], + interface_cfg: Mapping[str, Any], + threads: int = 4, + memory_limit: str = "8GB", + scratch_dir: Path | None = None, +) -> dict[str, Any]: + """Prepare entry tables; leave scores, archives, and clusters pending. + + Use the release's original annotation settings. ``threads`` limits table + processing; entry annotation uses the existing sequential batch runner. + The existing release is read-only. Failed entry batches can be resumed in + the same workspace with the same plan and inputs. + """ + if threads < 1: + raise ValueError("threads must be positive") + plan_dir = plan_dir.resolve(strict=True) + plan, entries = load_update_plan(plan_dir) + base = Path(plan["data_dir"]).resolve(strict=True) + output_dir = output_dir.resolve() + validation_root = validation_root.resolve(strict=True) + if output_dir == base or base in output_dir.parents: + raise ValueError("write entry updates outside the existing release") + base_tables = entry_table_paths(base) + previous = entries.loc[entries.action.isin(["revised", "obsolete"])].set_index( + "pdb_id" + ) + if not previous.empty: + planned_revisions = previous[ + ["previous_major_revision", "previous_minor_revision"] + ].rename( + columns={ + "previous_major_revision": "source_mmcif_major_revision", + "previous_minor_revision": "source_mmcif_minor_revision", + } + ) + installed_revisions = pd.read_parquet( + base_tables["entry_sources"], + columns=["entry_pdb_id", *planned_revisions.columns], + ).set_index("entry_pdb_id") + if ( + not installed_revisions.reindex(planned_revisions.index) + .astype("Int64") + .equals(planned_revisions.astype("Int64")) + ): + raise ValueError("update plan does not match the base entry revisions") + base_marker_path = base / "index" / collate.FINAL_MARKER_NAME + base_marker = json.loads(base_marker_path.read_text()) + if base_marker["status"] != "complete": + raise ValueError("finish the existing release before preparing an update") + contact_fields = ("ligand_contacts_computed", "protein_contacts_computed") + if any(base_marker.get(field) is not True for field in contact_fields): + raise ValueError("weekly updates require complete ligand and protein contacts") + min_residues = int(base_marker["interface_min_residues"]) + if int(interface_cfg["min_interface_residues"]) != min_residues: + raise ValueError("update interface threshold differs from the existing release") + changed = entries.loc[entries.action.isin(["added", "revised"])].copy() + remove = sorted(entries.loc[entries.action.isin(["revised", "obsolete"]), "pdb_id"]) + reference_files = ( + {str(path): base / path for path in REQUIRED_REFERENCE_FILES} + if len(changed) + else {} + ) + binding = { + "plan": _signature(plan_dir / "plan.json"), + "base_tables": _file_stats(base_tables), + "base_marker": _signature(base_marker_path), + "validation_root": str(validation_root), + "annotation": dict(annotation_cfg), + "entry": dict(entry_cfg), + "interface": dict(interface_cfg), + "references": { + name: _signature(path) for name, path in reference_files.items() + }, + } + marker_path = output_dir / "entry_update.json" + prepared_paths = _prepared_entry_outputs(output_dir) + if output_dir.exists(): + if not marker_path.is_file(): + raise ValueError("output directory is not an entry-update workspace") + previous_marker: dict[str, Any] = json.loads(marker_path.read_text()) + if previous_marker["inputs"] != binding: + raise ValueError("update inputs changed; use a new workspace") + if previous_marker["status"] == collate.REPAIR_REQUIRED_STATUS: + if previous_marker["outputs"] != _file_stats(prepared_paths): + raise ValueError("prepared entry tables changed; use a new workspace") + return previous_marker + output_dir.mkdir(parents=True, exist_ok=True) + report: dict[str, Any] = { + "status": "preparing_entries", + "inputs": binding, + "base_release": str(base), + } + write_json_atomic(marker_path, report) + incoming = output_dir / ".incoming" + if len(changed): + for relative, source in reference_files.items(): + destination = incoming / relative + destination.parent.mkdir(parents=True, exist_ok=True) + copy2(source, destination) + _, failed = ingest_pdb_batch( + pdb_ids=changed.pdb_id.tolist(), + output_root=incoming, + cif_root=Path(plan["nextgen_root"]) / "data/entries/divided", + validation_root=validation_root, + annotation_cfg=annotation_cfg, + entry_cfg=entry_cfg, + interface_cfg=interface_cfg, + mode="all", + ) + if failed: + raise RuntimeError( + f"entry update failed; inspect {incoming / 'metrics'} and rerun" + ) + has_ligands = any( + (incoming / "raw_entries" / pdb_id[1:3] / f"{pdb_id}.parquet").is_file() + for pdb_id in changed.pdb_id + ) + if not has_ligands: + # Sidecar-only changes still replace the entry's old ligand rows. + # Keep the base schemas, but none of its annotation or validation data. + for name in ("annotation", "system_validation"): + schema = pq.read_schema(base_tables[name]) + collate._write_table_atomic( + pa.Table.from_batches([], schema=schema), + incoming / "index" / ENTRY_TABLES[name][0], + ) + collate.run_collation( + incoming, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + include_ligand_annotations=has_ligands, + ) + observed = pd.read_parquet(incoming / "index/entry_sources.parquet").set_index( + "entry_pdb_id" + )[REVISION_COLUMNS] + expected = changed.set_index("pdb_id")[ + ["current_major_revision", "current_minor_revision"] + ] + expected.columns = REVISION_COLUMNS + if ( + not observed.astype("Int64") + .sort_index() + .equals(expected.astype("Int64").sort_index()) + ): + raise ValueError("processed entry revisions differ from the update plan") + stage = output_dir / ".entry_tables" + counts = _combine_tables( + base, + incoming if len(changed) else None, + stage, + remove, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + staged_tables = { + name: stage / filename for name, (filename, _) in ENTRY_TABLES.items() + } + validation = collate._validate_final_tables( + staged_tables, + expected_counts=counts, + min_interface_residues=min_residues, + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir, + ) + load_update_plan(plan_dir) + if binding["base_tables"] != _file_stats(base_tables) or binding[ + "base_marker" + ] != _signature(base_marker_path): + raise RuntimeError("existing release changed during entry processing") + (output_dir / "index").mkdir(exist_ok=True) + collate._install_final_tables_fail_closed( + staged_tables, + entry_table_paths(output_dir), + output_dir / "index" / collate.FINAL_MARKER_NAME, + ) + publish_affinity_tables( + output_dir, + affinity_dir=base / "dbs" / "affinity", + base_dir=base, + changed_pdb_ids=changed.pdb_id.tolist(), + removed_pdb_ids=remove, + ) + report.update( + status=collate.REPAIR_REQUIRED_STATUS, + incoming_entries=str(incoming) if len(changed) else None, + ingested_pdb_ids=changed.pdb_id.tolist(), + obsolete_pdb_ids=entries.loc[entries.action == "obsolete", "pdb_id"].tolist(), + ligand_contacts_computed=True, + protein_contacts_computed=True, + **validation, + ) + write_json_atomic( + output_dir / "index" / collate.FINAL_MARKER_NAME, + { + "status": collate.REPAIR_REQUIRED_STATUS, + "mode": "targeted_repair", + "interface_min_residues": min_residues, + "ligand_contacts_computed": True, + "protein_contacts_computed": True, + "entry_update": str(marker_path), + **validation, + }, + ) + report["outputs"] = _file_stats(prepared_paths) + write_json_atomic(marker_path, report) + return report + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("plan_dir", type=Path) + parser.add_argument("output_dir", type=Path) + parser.add_argument("--validation-root", type=Path, required=True) + parser.add_argument( + "--config", + type=Path, + required=True, + help="original release's pipeline configuration", + ) + parser.add_argument("--threads", type=int, default=4) + parser.add_argument("--memory-limit", default="8GB") + parser.add_argument("--scratch-dir", type=Path) + args = parser.parse_args() + cfg = config.get_config( + config=OmegaConf.load(args.config), config_args=[], cached=False + ) + report = apply_entry_update( + args.plan_dir, + args.output_dir, + validation_root=args.validation_root, + annotation_cfg=dict(cfg.annotation), + entry_cfg=dict(cfg.entry), + interface_cfg=dict(cfg.interface), + threads=args.threads, + memory_limit=args.memory_limit, + scratch_dir=args.scratch_dir, + ) + print(json.dumps(report, indent=2, sort_keys=True)) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/update_release.py b/src/plinder/data/pipeline/update_release.py new file mode 100644 index 000000000..85a2d2bd1 --- /dev/null +++ b/src/plinder/data/pipeline/update_release.py @@ -0,0 +1,2802 @@ +# Copyright (c) 2026, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Finish a planned PDB update in a new release directory.""" + +from __future__ import annotations + +import argparse +import gzip +import hashlib +import json +import logging +import os +from concurrent.futures import ProcessPoolExecutor, ThreadPoolExecutor, as_completed +from dataclasses import replace +from itertools import groupby +from multiprocessing import get_context +from pathlib import Path +from shutil import copyfile, rmtree +from typing import Any, Iterable, cast + +import duckdb +import pandas as pd +import pyarrow as pa +import pyarrow.compute as pc +import pyarrow.parquet as pq +from omegaconf import DictConfig, OmegaConf + +from plinder.core.release import RELEASE_PATHS +from plinder.core.utils import schemas +from plinder.core.utils.files import ( + file_sha256, + link_or_copy_file, + read_json_cache, + write_json_atomic, +) +from plinder.data import clusters, databases +from plinder.data.annotations import ccd_ligand_dbs, get_similarity_scores +from plinder.data.pipeline import config, score, tasks, utils +from plinder.data.pipeline.update_archives import update_ligand_archives +from plinder.data.pipeline.update_entries import apply_entry_update +from plinder.data.pipeline.updates import load_update_plan +from plinder.data.pipeline.weekly_clusters import ( + extend_interface_clusters, + extend_ligand_clusters, + extend_protein_clusters, +) + +LOG = logging.getLogger(__name__) + +_BASE_ARTIFACT_ROOTS = ( + "alignments", + "alignment_cigars", + "ccd_dbs", + "dbs", + "exports", + "fingerprints", + "index", + "interface_clusters", + "interface_sampling", + "interface_scores", + "ligand_clusters", + "ligand_sampling", + "ligand_scores", + "manifests", + "mhfp6_scores", + "protein_clusters", + "scores", + "search_databases", +) +_TRANSIENT_BASE_DIRECTORIES = {".staging", "ligand_3d_pair_repairs", "ligand_3d_pairs"} +_TRANSIENT_BASE_SUFFIXES = (".installing", ".previous", ".tmp", ".tmp.parquet") + +_STAGES = ( + "entries_and_archives", + "search_inputs", + "alignments", + "scores", + "ligand_chemistry", + "cluster_assignments", + "final_tables", +) + + +def _reuse_base_artifacts(base: Path, workspace: Path) -> None: + """Hard-link unchanged downstream files without replacing prepared files.""" + for root_name in _BASE_ARTIFACT_ROOTS: + source_root = base / root_name + if not source_root.exists(): + continue + for current, directories, filenames in os.walk(source_root, topdown=True): + source_dir = Path(current) + relative = source_dir.relative_to(base) + target_dir = workspace / relative + target_dir.mkdir(parents=True, exist_ok=True) + for name in list(directories): + if ( + name in _TRANSIENT_BASE_DIRECTORIES + or (root_name == "dbs" and name == "aln") + or ( + relative.as_posix() == "dbs/subdbs" + and name in {"search_db=holo", "search_db=apo"} + ) + or name.endswith(_TRANSIENT_BASE_SUFFIXES) + ): + directories.remove(name) + continue + source = source_dir / name + target = target_dir / name + if source.is_symlink(): + if not target.exists() and not target.is_symlink(): + link_or_copy_file(source, target) + directories.remove(name) + else: + target.mkdir(exist_ok=True) + for name in filenames: + if name.endswith(_TRANSIENT_BASE_SUFFIXES): + continue + source = source_dir / name + target = target_dir / name + if not target.exists() and not target.is_symlink(): + link_or_copy_file(source, target) + + +def _chains_by_entry(chains: pd.DataFrame) -> dict[str, set[str]]: + return { + str(entry_id): set(rows["chain_auth_id"].dropna().astype(str)) + for entry_id, rows in chains.groupby("entry_pdb_id", sort=False) + } + + +def _scoring_chains(data_dir: Path, search_db: str) -> pd.DataFrame: + if search_db == "apo": + return tasks._apo_scoring_chains(data_dir) + if search_db == "interface_apo": + return tasks._interface_apo_scoring_chains(data_dir) + chains = tasks._protein_scoring_chains(data_dir) + auth_ids = pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"], + ) + return chains.merge( + auth_ids, + on=["entry_pdb_id", "chain_asym_id"], + how="left", + validate="one_to_one", + ) + + +def _query_manifest(data_dir: Path, search_db: str) -> Path: + if search_db == "apo": + return data_dir / score.LINKED_APO_QUERY_MANIFEST_RELATIVE + if search_db == "interface_apo": + return data_dir / score.INTERFACE_APO_QUERY_MANIFEST_RELATIVE + return data_dir / score.MANIFEST_RELATIVE + + +def _database_identifiers(chains: pd.DataFrame, alignment_type: str) -> set[str]: + chains = chains.loc[chains["chain_auth_id"].notna()] + if alignment_type == "foldseek": + return { + f"pdb_0000{row.entry_pdb_id}_xyz-enrich_{row.chain_auth_id}" + for row in chains.itertuples(index=False) + } + return { + f"{row.entry_pdb_id}_{row.chain_auth_id}" + for row in chains.itertuples(index=False) + } + + +def _prepare_weekly_search_overlay( + *, + base: Path, + data_dir: Path, + affected: set[str], + nextgen_root: Path, + search_databases: list[str], + scratch_dir: Path, + threads: int, +) -> set[str]: + """Keep the full search DB fixed and index cumulative changed chains.""" + shadowed_path = Path("manifests/weekly_shadowed_entries.parquet") + previous = base / shadowed_path + shadowed = set(affected) + if previous.is_file(): + shadowed.update( + map(str, pq.read_table(previous, columns=["pdb_id"])["pdb_id"].to_pylist()) + ) + chains = pd.read_parquet( + data_dir / "index/entry_chains.parquet", + columns=[ + "entry_pdb_id", + "chain_auth_id", + "chain_receptor_type", + "chain_sequence", + ], + filters=[("entry_pdb_id", "in", sorted(shadowed))], + ) + proteins = chains.loc[ + chains.chain_receptor_type.eq("protein") & chains.chain_auth_id.notna() + ].copy() + active = set(proteins.entry_pdb_id.astype(str)) + overlay = data_dir / "dbs/weekly_delta" + if active: + staging = scratch_dir / "weekly_delta_build" + rmtree(staging, ignore_errors=True) + staging.mkdir(parents=True) + foldseek_input = staging / "foldseek_inputs.tsv" + with foldseek_input.open("w") as handle: + for pdb_id in sorted(active): + source = ( + nextgen_root + / "data/entries/divided" + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + if not source.is_file(): + raise FileNotFoundError(source) + handle.write(f"{source}\n") + proteins["identifier"] = ( + proteins.entry_pdb_id.astype(str) + "_" + proteins.chain_auth_id.astype(str) + ) + conflicts = proteins.groupby("identifier").chain_sequence.nunique() + if conflicts.gt(1).any(): + raise ValueError("changed chains have conflicting auth-chain sequences") + sequences = proteins.dropna(subset=["chain_sequence"]).drop_duplicates( + "identifier" + ) + sequences = sequences.loc[sequences.chain_sequence.ne("")] + if not sequences.chain_sequence.astype(str).str.fullmatch("[A-Za-z]+").all(): + raise ValueError("changed protein sequences contain invalid residues") + mmseqs_input = staging / "mmseqs_inputs.fasta" + with mmseqs_input.open("w") as handle: + for row in sequences.itertuples(index=False): + handle.write(f">{row.identifier}\n{row.chain_sequence}\n") + sources_by_backend = {"foldseek": foldseek_input} + if not sequences.empty: + sources_by_backend["mmseqs"] = mmseqs_input + for backend, source in sources_by_backend.items(): + databases.create_db(source, staging / backend, backend, threads=threads) + + selected: dict[str, set[str]] = {} + sources: dict[str, Path] = {} + for search_db in search_databases: + if search_db == "pred": + continue + target_chains = _scoring_chains(data_dir, search_db) + target_chains = target_chains.loc[ + target_chains.entry_pdb_id.astype(str).isin(active) + ] + for backend in ("foldseek", "mmseqs"): + if backend not in sources_by_backend: + continue + identifiers = _database_identifiers(target_chains, backend) + if identifiers: + key = f"{search_db}_{backend}" + selected[key] = identifiers + sources[key] = staging / backend / backend + if sources: + databases.make_sub_dbs( + staging / "subdbs", + sources, + identifiers_by_database=selected, + tmp_dir=scratch_dir / "exact-search-dbs", + threads=threads, + ) + databases.install_database_directory(staging, overlay) + elif overlay.exists(): + rmtree(overlay) + + target = data_dir / shadowed_path + target.parent.mkdir(parents=True, exist_ok=True) + temporary = target.with_suffix(".parquet.tmp") + pq.write_table( + pa.table({"pdb_id": pa.array(sorted(shadowed), type=pa.string())}), + temporary, + ) + temporary.replace(target) + return shadowed + + +def _queries_with_old_target_hits( + data_dir: Path, *, search_db: str, affected: set[str] +) -> set[str]: + if not affected: + return set() + paths = [ + path + for alignment_type in ("foldseek", "mmseqs") + for path in sorted( + ( + data_dir + / "alignment_cigars" + / f"search_db={search_db}" + / f"alignment_type={alignment_type}" + ).glob("shard=*.parquet") + ) + ] + if not paths: + return set() + target_ids = pa.array(sorted(affected), type=pa.string()) + hits: set[str] = set() + for path in paths: + for batch in pq.ParquetFile(path).iter_batches( + columns=["query_entry", "target_entry"], batch_size=131_072 + ): + mask = pc.is_in(batch.column("target_entry"), value_set=target_ids) + if pc.any(mask).as_py(): + matches = pc.unique(pc.filter(batch.column("query_entry"), mask)) + hits.update( + str(value) for value in matches.to_pylist() if value is not None + ) + return hits + + +def _changed_target_database( + data_dir: Path, + *, + search_db: str, + affected: set[str], +) -> Path | None: + chains = _scoring_chains(data_dir, search_db) + chains = chains.loc[chains["entry_pdb_id"].astype(str).isin(affected)] + if not any(_database_identifiers(chains, kind) for kind in ("foldseek", "mmseqs")): + return None + target_dir = data_dir / "dbs/weekly_delta/subdbs" + if not any( + (target_dir / f"{search_db}_{kind}/exact_cluster.json").is_file() + for kind in ("foldseek", "mmseqs") + ): + raise FileNotFoundError(f"missing changed-target database for {search_db}") + return target_dir + + +def _search_changed_targets( + data_dir: Path, + *, + search_db: str, + query_ids: list[str], + target_database_dir: Path | None, + scorer_cfg: DictConfig, + foldseek_cfg: DictConfig, + mmseqs_cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> set[str]: + if target_database_dir is None or not query_ids: + return set() + scorer, _, work = utils.get_scorer( + data_dir=data_dir, + pdb_ids=[], + scorer_cfg=scorer_cfg, + load_entries=False, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + scratch_dir=scratch_dir / "queries", + ) + hits: set[str] = set() + active = set(query_ids) + try: + for aln_type in ("mmseqs", "foldseek"): + if not ( + target_database_dir / f"{search_db}_{aln_type}/exact_cluster.json" + ).is_file(): + continue + changed_db, _, _ = databases.exact_search_database_paths( + target_database_dir, search_db, aln_type + ) + probe_dir = work / search_db / aln_type + probe_dir.mkdir(parents=True, exist_ok=True) + # Candidate discovery is permissive; the usual forward search + # applies the requested cutoff and produces the release scores. + probe_config = replace( + scorer.get_config(search_db, aln_type), + evalue=2.0, + max_seqs=2_000_000, + coverage=0.0, + min_seq_id=0.0, + ) + full_databases = [scorer.source_to_full_db_file[f"holo_{aln_type}"]] + overlay = data_dir / "dbs/weekly_delta" / aln_type / aln_type + if overlay.with_suffix(".dbtype").is_file(): + full_databases.append(overlay) + for index, full_db in enumerate(full_databases): + target_identifiers = get_similarity_scores.run_alignment( + aln_type=aln_type, + query_db=changed_db, + target_db=full_db, + search_target_db=full_db, + search_db=probe_dir / f"search-{index}", + aln_file=probe_dir / f"hits-{index}.tsv", + alignment_config=probe_config, + tmp_dir=probe_dir / f"tmp-{index}", + threads=threads, + query_ids_only=True, + id_column="target", + ) + hits.update( + identifier.removeprefix("pdb_0000")[:4] + for identifier in target_identifiers or () + if identifier.removeprefix("pdb_0000")[:4] in active + ) + finally: + rmtree(work, ignore_errors=True) + return hits + + +def _remove_inactive_queries( + data_dir: Path, *, search_db: str, pdb_ids: Iterable[str] +) -> None: + for pdb_id in pdb_ids: + for alignment_type in ("foldseek", "mmseqs"): + ( + data_dir + / "dbs" + / "subdbs" + / f"{search_db}_{alignment_type}" + / "aln" + / f"{pdb_id}.parquet" + ).unlink(missing_ok=True) + ( + data_dir / "dbs" / "subdbs" / f"search_db={search_db}" / f"{pdb_id}.parquet" + ).unlink(missing_ok=True) + + +def _refresh_alignment_shards( + data_dir: Path, + *, + search_db: str, + shards: set[str], + replacement_query_ids: set[str], + replacement_target_ids: set[str] | None = None, + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> None: + def refresh(shard: str) -> None: + tasks.map_batch_alignments( + data_dir=data_dir, + shards=[shard], + scorer_cfg=scorer_cfg, + force_update=True, + scratch_dir=scratch_dir, + search_db=search_db, + replacement_query_ids={ + pdb_id for pdb_id in replacement_query_ids if pdb_id[1:3] == shard + }, + replacement_target_ids=replacement_target_ids, + ) + if any( + tasks._alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ).is_file() + for alignment_type in ("foldseek", "mmseqs") + ): + return + manifest_root = data_dir / "alignments" / "manifests" + if search_db != "holo": + manifest_root = manifest_root / f"search_db={search_db}" + (manifest_root / f"shard={shard}.json").unlink(missing_ok=True) + + ordered = sorted(shards) + workers = min(4, threads, len(ordered)) + if workers == 1: + for shard in ordered: + refresh(shard) + elif workers > 1: + with ThreadPoolExecutor(max_workers=workers) as pool: + list(pool.map(refresh, ordered)) + + +def _rebase_unchanged_alignment_manifests( + data_dir: Path, *, search_db: str, repaired_shards: set[str] +) -> None: + """Point untouched shard reports at the updated chain lookup.""" + lookup = tasks._completed_alignment_chain_lookup(data_dir) + if lookup is None: + raise ValueError("alignment chain lookup is incomplete") + manifest_root = data_dir / "alignments" / "manifests" + if search_db != "holo": + manifest_root = manifest_root / f"search_db={search_db}" + for path in sorted(manifest_root.glob("shard=*.json")): + shard = path.stem.removeprefix("shard=") + if shard in repaired_shards: + continue + payload = json.loads(path.read_text()) + inputs = payload.get("inputs") + if not isinstance(inputs, dict): + raise ValueError(f"invalid alignment report inputs: {path}") + outputs = payload.get("outputs") + if not isinstance(outputs, dict): + raise ValueError(f"invalid alignment report: {path}") + for alignment_type, signatures in inputs.items(): + output = tasks._alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + if not signatures: + if outputs.get(alignment_type) is not None: + raise ValueError(f"unexpected mapped alignment output: {output}") + continue + if not output.is_file() or not ( + schemas.release_alignment_mapping_schema_is_current( + set(pq.read_schema(output).names), + alignment_type=alignment_type, + include_scores=search_db != "holo", + ) + ): + raise ValueError(f"invalid mapped alignment output: {output}") + stat = output.stat() + if outputs.get(alignment_type) != { + "name": output.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + }: + raise ValueError(f"mapped alignment report changed: {output}") + payload["alignment_chain_lookup"] = lookup + write_json_atomic(path, payload) + + +def _plan_alignment_repairs( + data_dir: Path, + *, + search_db: str, + affected: set[str], + scorer_cfg: DictConfig, + foldseek_cfg: DictConfig, + mmseqs_cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> set[str]: + """Find queries whose capped search can change in either direction.""" + manifest_path = _query_manifest(data_dir, search_db) + active = set( + pd.read_parquet(manifest_path, columns=["pdb_id"])["pdb_id"].astype(str) + ) + if search_db == "pred": + return active.intersection(affected) + old_hits = _queries_with_old_target_hits( + data_dir, search_db=search_db, affected=affected + ) + changed_targets = _changed_target_database( + data_dir, + search_db=search_db, + affected=affected, + ) + reverse_hits = _search_changed_targets( + data_dir, + search_db=search_db, + query_ids=sorted(active.difference(affected)), + target_database_dir=changed_targets, + scorer_cfg=scorer_cfg, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + scratch_dir=scratch_dir, + threads=threads, + ) + return active.intersection(affected | old_hits | reverse_hits) + + +def _load_or_plan_alignment_repairs( + data_dir: Path, + *, + search_databases: list[str], + affected: set[str], + scorer_cfg: DictConfig, + foldseek_cfg: DictConfig, + mmseqs_cfg: DictConfig, + scratch_dir: Path, + threads: int, + batch_size: int, + state_path: Path, + report: dict[str, Any], +) -> dict[str, set[str]]: + """Persist the full repair set before any raw alignment is replaced.""" + stored = report.get("alignment_repair_queries") + if stored is None: + planned = { + search_db: sorted( + _plan_alignment_repairs( + data_dir, + search_db=search_db, + affected=affected, + scorer_cfg=scorer_cfg, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + scratch_dir=scratch_dir / search_db, + threads=threads, + ) + ) + for search_db in search_databases + } + report["alignment_repair_queries"] = planned + write_json_atomic(state_path, report) + stored = planned + if not isinstance(stored, dict) or set(stored) != set(search_databases): + raise ValueError("weekly alignment repair plan does not match configuration") + return { + search_db: set(map(str, stored[search_db])) for search_db in search_databases + } + + +def repair_alignments( + data_dir: Path, + *, + search_db: str, + affected: set[str], + full_queries: set[str], + targeted_queries: set[str] | None = None, + scorer_cfg: DictConfig, + foldseek_cfg: DictConfig, + mmseqs_cfg: DictConfig, + scratch_dir: Path, + threads: int, + batch_size: int, +) -> set[str]: + """Fully search changed queries and add changed-target hits to old queries.""" + manifest_path = _query_manifest(data_dir, search_db) + active = set( + pd.read_parquet(manifest_path, columns=["pdb_id"])["pdb_id"].astype(str) + ) + full_queries = active.intersection(full_queries) + targeted_queries = active.intersection(targeted_queries or set()) - full_queries + inactive = affected.difference(active) + _remove_inactive_queries(data_dir, search_db=search_db, pdb_ids=inactive) + configured_search_db = "apo" if search_db == "interface_apo" else search_db + selected_cfg = cast( + DictConfig, + OmegaConf.merge(scorer_cfg, {"sub_databases": [configured_search_db]}), + ) + for alignment_type in ("foldseek", "mmseqs"): + raw_dir = data_dir / "dbs/subdbs" / f"{search_db}_{alignment_type}" / "aln" + for pdb_id in full_queries | targeted_queries: + (raw_dir / f"{pdb_id}.parquet").unlink(missing_ok=True) + shadowed_path = data_dir / "manifests/weekly_shadowed_entries.parquet" + shadowed = set( + map(str, pq.read_table(shadowed_path, columns=["pdb_id"])["pdb_id"].to_pylist()) + ) + if targeted_queries: + changed_targets = _changed_target_database( + data_dir, + search_db=search_db, + affected=affected, + ) + if changed_targets is None: + # Obsolete targets have no database to search. Re-search their old + # query partners to remove stale hits. + full_queries.update(targeted_queries) + targeted_queries.clear() + else: + # Arrow limits the partitioned raw output to 1,024 query PDBs + # per write batch. + targeted_batch_size = min(batch_size, 500) + available_backends = [ + backend + for backend in ("foldseek", "mmseqs") + if ( + changed_targets / f"{search_db}_{backend}/exact_cluster.json" + ).is_file() + ] + for source_label, query_ids in ( + ("base", targeted_queries - shadowed), + ("overlay", targeted_queries & shadowed), + ): + ordered_targets = sorted(query_ids) + for start in range(0, len(ordered_targets), targeted_batch_size): + tasks.run_batch_searches( + data_dir=data_dir, + pdb_ids=ordered_targets[start : start + targeted_batch_size], + scorer_cfg=selected_cfg, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + cpu=threads, + scratch_dir=( + scratch_dir / f"targeted-{search_db}-{source_label}-" + f"{start // targeted_batch_size:05d}" + ), + search_databases=[search_db], + alignment_types=available_backends, + force_update=True, + target_database_dir=changed_targets, + query_database_dir=( + data_dir / "dbs/weekly_delta" + if source_label == "overlay" + else None + ), + ) + targeted_shards = {pdb_id[1:3] for pdb_id in targeted_queries} + _refresh_alignment_shards( + data_dir, + search_db=search_db, + shards=targeted_shards, + replacement_query_ids=targeted_queries, + replacement_target_ids=shadowed, + scorer_cfg=selected_cfg, + scratch_dir=scratch_dir / f"map-targeted-{search_db}", + threads=threads, + ) + for alignment_type in ("foldseek", "mmseqs"): + raw_dir = ( + data_dir / "dbs/subdbs" / f"{search_db}_{alignment_type}" / "aln" + ) + for pdb_id in targeted_queries: + (raw_dir / f"{pdb_id}.parquet").unlink(missing_ok=True) + for source_label, query_ids in ( + ("base", full_queries - shadowed), + ("overlay", full_queries & shadowed), + ): + ordered = sorted(query_ids) + for start in range(0, len(ordered), batch_size): + tasks.run_batch_searches( + data_dir=data_dir, + pdb_ids=ordered[start : start + batch_size], + scorer_cfg=selected_cfg, + foldseek_cfg=foldseek_cfg, + mmseqs_cfg=mmseqs_cfg, + cpu=threads, + scratch_dir=( + scratch_dir + / f"full-{search_db}-{source_label}-{start // batch_size:05d}" + ), + search_databases=[search_db], + force_update=True, + query_database_dir=( + data_dir / "dbs/weekly_delta" if source_label == "overlay" else None + ), + ) + missing_raw = [ + f"{search_db}_{alignment_type}/{pdb_id}" + for alignment_type in ("foldseek", "mmseqs") + for pdb_id in sorted(full_queries) + if not ( + data_dir + / "dbs" + / "subdbs" + / f"{search_db}_{alignment_type}" + / "aln" + / f"{pdb_id}.parquet" + ).is_file() + ] + if missing_raw: + raise FileNotFoundError(f"missing weekly alignment results: {missing_raw[:10]}") + full_shards = {pdb_id[1:3] for pdb_id in full_queries | inactive} + if full_shards: + _refresh_alignment_shards( + data_dir, + search_db=search_db, + shards=full_shards, + replacement_query_ids=full_queries | inactive, + scorer_cfg=selected_cfg, + scratch_dir=scratch_dir / f"map-{search_db}", + threads=threads, + ) + _rebase_unchanged_alignment_manifests( + data_dir, + search_db=search_db, + repaired_shards=full_shards | {pdb_id[1:3] for pdb_id in targeted_queries}, + ) + return full_queries + + +def _write_pdb_manifest(path: Path, pdb_ids: Iterable[str]) -> Path: + path.parent.mkdir(exist_ok=True, parents=True) + identifiers = sorted(set(map(str, pdb_ids))) + if path.is_file() and pd.read_parquet(path)["pdb_id"].tolist() == identifiers: + return path + frame = pd.DataFrame({"pdb_id": identifiers}) + temporary = path.with_suffix(path.suffix + ".tmp") + frame.to_parquet(temporary, index=False) + temporary.replace(path) + return path + + +def _refresh_foldseek_source_manifest( + data_dir: Path, *, nextgen_root: Path, affected: set[str] +) -> None: + """Point reused Foldseek source paths at the current managed snapshot.""" + manifest = data_dir / "manifests/foldseek_createdb_inputs.tsv" + if not manifest.is_file() or not affected: + return + lines = manifest.read_text().splitlines() + updated: list[str] = [] + for line in lines: + old = Path(line) + pdb_id = old.parent.name.removeprefix("pdb_0000") + if pdb_id in affected: + current = ( + nextgen_root + / "data/entries/divided" + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / old.name + ) + if current.is_file(): + line = str(current) + updated.append(line) + if updated != lines: + temporary = manifest.with_suffix(".tmp") + temporary.write_text("\n".join(updated) + "\n") + temporary.replace(manifest) + + +def _changed_ligand_archive_entries( + base_data_dir: Path, data_dir: Path, affected: set[str] +) -> set[str]: + """Identify entries whose ligand poses or features actually changed.""" + by_shard: dict[str, list[str]] = {} + for pdb_id in sorted(affected): + by_shard.setdefault(pdb_id[1:3], []).append(pdb_id) + + changed: set[str] = set() + for shard, pdb_ids in by_shard.items(): + + def archive_rows(root: Path) -> dict[str, list[dict[str, Any]]]: + path = root / "ligand_archives" / f"{shard}.parquet" + if not path.is_file(): + return {} + rows = pq.read_table( + path, + columns=["pdb_id", "ligand_asym_id", "sdf", "pharmacophore_features"], + filters=[("pdb_id", "in", pdb_ids)], + ).to_pylist() + grouped: dict[str, list[dict[str, Any]]] = {} + for row in rows: + grouped.setdefault(str(row["pdb_id"]), []).append(row) + return grouped + + before = archive_rows(base_data_dir) + after = archive_rows(data_dir) + for pdb_id in pdb_ids: + ordered_before = sorted( + before.get(pdb_id, []), key=lambda row: row["ligand_asym_id"] + ) + ordered_after = sorted( + after.get(pdb_id, []), key=lambda row: row["ligand_asym_id"] + ) + if ordered_before != ordered_after: + changed.add(pdb_id) + return changed + + +def _unchanged_scoring_entries( + base: Path, data_dir: Path, affected: set[str] +) -> set[str]: + """Find revised entries whose coordinate and scoring inputs are unchanged.""" + if not affected: + return set() + + def source_paths(root: Path) -> dict[str, Path]: + manifest = root / "manifests/foldseek_createdb_inputs.tsv" + if not manifest.is_file(): + return {} + paths: dict[str, Path] = {} + with manifest.open() as lines: + for line in lines: + path = Path(line.strip()) + pdb_id = path.parent.name.removeprefix("pdb_0000") + if pdb_id in affected: + paths[pdb_id] = path + return paths + + old_sources = source_paths(base) + new_sources = source_paths(data_dir) + + def source_digest(path: Path) -> str: + digest = hashlib.sha256() + opener = gzip.open if path.suffix == ".gz" else open + with opener(path, "rb") as handle: + for block in iter(lambda: handle.read(1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + unchanged = { + pdb_id + for pdb_id in affected & old_sources.keys() & new_sources.keys() + if old_sources[pdb_id].is_file() + and new_sources[pdb_id].is_file() + and ( + old_sources[pdb_id] == new_sources[pdb_id] + or source_digest(old_sources[pdb_id]) == source_digest(new_sources[pdb_id]) + ) + } + if not unchanged: + return set() + + columns_by_table = { + "entry_chains": [ + "chain_asym_id", + "chain_auth_id", + "chain_type", + "chain_receptor_type", + "chain_sequence", + "chain_sequence_noncanonical", + "chain_is_holo", + "chain_is_ligand_like", + ], + "entry_biounit_chains": [ + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + "chain_num_contacting_proteins", + ], + "annotation_table": [ + "ligand_id", + "system_id", + "ligand_smiles", + "ligand_is_proper", + "ligand_neighboring_residues", + "ligand_interactions", + ], + "interface_annotation_table": [ + "system_id", + "interface_chain_1_residue_numbers", + "interface_chain_2_residue_numbers", + ], + } + for table_name, columns in columns_by_table.items(): + + def rows(root: Path) -> dict[str, list[dict[str, Any]]] | None: + path = root / "index" / f"{table_name}.parquet" + if not path.is_file(): + return None + selected = ["entry_pdb_id", *columns] + if not set(selected).issubset(pq.read_schema(path).names): + return None + records = pq.read_table( + path, + columns=selected, + filters=[("entry_pdb_id", "in", sorted(unchanged))], + ).to_pylist() + grouped: dict[str, list[dict[str, Any]]] = {} + for record in records: + grouped.setdefault(str(record.pop("entry_pdb_id")), []).append(record) + return grouped + + before, after = rows(base), rows(data_dir) + if before is None or after is None: + return set() + unchanged = { + pdb_id + for pdb_id in unchanged + if sorted(before.get(pdb_id, []), key=str) + == sorted(after.get(pdb_id, []), key=str) + } + if not unchanged: + return set() + return unchanged - _changed_ligand_archive_entries(base, data_dir, unchanged) + + +def _entries_with_interfaces( + base: Path, data_dir: Path, affected: set[str] +) -> set[str]: + """Return changed entries with interfaces in either release.""" + if not affected: + return set() + present: set[str] = set() + for root in (base, data_dir): + path = root / "index/interface_annotation_table.parquet" + if path.is_file(): + present.update( + map( + str, + pq.read_table( + path, + columns=["entry_pdb_id"], + filters=[("entry_pdb_id", "in", sorted(affected))], + ) + .column("entry_pdb_id") + .to_pylist(), + ) + ) + return present + + +def _remove_affected_shape_scores( + data_dir: Path, + *, + shards: Iterable[str], + affected: set[str], + scratch_dir: Path, + threads: int, +) -> int: + """Remove cached ligand-pair scores whose coordinates may have changed.""" + if not affected: + return 0 + scratch_dir.mkdir(parents=True, exist_ok=True) + affected_entries = pd.DataFrame({"pdb_id": sorted(affected)}) + ordered = sorted(set(map(str, shards))) + workers = min(4, threads, len(ordered)) + if not workers: + return 0 + + def remove(shard: str) -> int: + cached = data_dir / "scores/ligand_3d_by_query" / f"{shard}.parquet" + if not cached.is_file(): + return 0 + shard_scratch = scratch_dir / shard + shard_scratch.mkdir(exist_ok=True) + temporary = shard_scratch / f"{shard}.parquet" + previous_rows = pq.ParquetFile(cached).metadata.num_rows + with duckdb.connect() as connection: + connection.sql(f"SET threads={max(1, threads // workers)}") + connection.sql(f"SET temp_directory='{shard_scratch.as_posix()}'") + connection.register("affected_entries", affected_entries) + temporary.unlink(missing_ok=True) + connection.execute( + f""" + COPY ( + SELECT scores.* + FROM read_parquet('{cached.as_posix()}') AS scores + ANTI JOIN affected_entries AS query_entries + ON scores.query_entry = query_entries.pdb_id + ANTI JOIN affected_entries AS target_entries + ON scores.target_entry = target_entries.pdb_id + ORDER BY + query_entry, + query_ligand_asym_id, + target_entry, + target_ligand_asym_id + ) TO '{temporary.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD + ) + """ + ) + if not pq.read_schema(temporary).equals(schemas.LIGAND_3D_SCORE_SCHEMA): + temporary.unlink(missing_ok=True) + raise ValueError( + f"shape-score cache has an unexpected schema: {cached}" + ) + current_rows = pq.ParquetFile(temporary).metadata.num_rows + install = cached.with_suffix(cached.suffix + ".tmp") + copyfile(temporary, install) + install.replace(cached) + temporary.unlink(missing_ok=True) + return int(previous_rows - current_rows) + + if workers == 1: + return sum(remove(shard) for shard in ordered) + with ThreadPoolExecutor(max_workers=workers) as pool: + return sum(pool.map(remove, ordered)) + + +def _restore_score_query_caches( + *, base_data_dir: Path, data_dir: Path, query_ids: set[str] +) -> None: + """Restore only the old queries needed for target-only score repair.""" + by_shard: dict[str, list[str]] = {} + for pdb_id in sorted(query_ids): + source = base_data_dir / "dbs/subdbs/search_db=holo" / f"{pdb_id}.parquet" + if not source.is_file(): + continue + destination = data_dir / "dbs/subdbs/search_db=holo" / source.name + destination.parent.mkdir(parents=True, exist_ok=True) + if not destination.is_file(): + link_or_copy_file(source, destination) + by_shard.setdefault(pdb_id[1:3], []).append(pdb_id) + + sidecars = ( + ( + "ligand_3d_candidate_shards", + "ligand_3d_candidates/search_db=holo", + schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ), + ( + "ligand_pair_score_shards", + "ligand_pair_scores/search_db=holo", + schemas.LIGAND_PAIR_SCORE_SCHEMA, + ), + ) + for shard, pdb_ids in by_shard.items(): + for packed_name, query_name, schema in sidecars: + destinations = { + pdb_id: data_dir + / "scores" + / query_name + / f"shard={shard}" + / f"{pdb_id}.parquet" + for pdb_id in pdb_ids + } + missing = { + pdb_id: path + for pdb_id, path in destinations.items() + if not path.is_file() + } + if not missing: + continue + packed = base_data_dir / "scores" / packed_name / f"shard={shard}.parquet" + rows = ( + pq.read_table( + packed, + columns=schema.names, + filters=[("query_entry", "in", list(missing))], + ) + .cast(schema) + .sort_by([("query_entry", "ascending")]) + ) + seen = set() + offset = 0 + for pdb_id, group in groupby(rows["query_entry"].to_pylist()): + count = sum(1 for _ in group) + selected = rows.slice(offset, count) + offset += count + if pdb_id not in missing: + continue + seen.add(pdb_id) + destination = missing[pdb_id] + destination.parent.mkdir(parents=True, exist_ok=True) + temporary = destination.with_suffix(".parquet.tmp") + pq.write_table(selected, temporary, compression="zstd") + temporary.replace(destination) + for pdb_id in missing.keys() - seen: + destination = missing[pdb_id] + destination.parent.mkdir(parents=True, exist_ok=True) + temporary = destination.with_suffix(".parquet.tmp") + pq.write_table(rows.slice(0, 0), temporary, compression="zstd") + temporary.replace(destination) + + +def _repair_score_batches( + data_dir: Path, + repairs: pd.DataFrame, + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> None: + batches = [ + (str(index), batch.to_dict("records")) + for index, batch in repairs.groupby("repair_batch_index", sort=True) + ] + workers = min(4, max(1, threads // 4), len(batches)) + if workers < 2: + for index, batch in batches: + tasks.repair_batch_scores( + data_dir=data_dir, + repairs=batch, + scorer_cfg=scorer_cfg, + scratch_dir=scratch_dir / index, + threads=threads, + ) + return + + worker_threads = max(1, threads // workers) + thread_vars = ("OMP_NUM_THREADS", "OPENBLAS_NUM_THREADS", "MKL_NUM_THREADS") + previous = {name: os.environ.get(name) for name in thread_vars} + try: + for name in thread_vars: + os.environ[name] = str(worker_threads) + with ProcessPoolExecutor( + max_workers=workers, mp_context=get_context("spawn") + ) as pool: + futures = { + pool.submit( + tasks.repair_batch_scores, + data_dir=data_dir, + repairs=batch, + scorer_cfg=scorer_cfg, + scratch_dir=scratch_dir / index, + threads=worker_threads, + ): index + for index, batch in batches + } + for future in as_completed(futures): + future.result() + LOG.info("weekly score repair batch %s complete", futures[future]) + finally: + for name, value in previous.items(): + if value is None: + os.environ.pop(name, None) + else: + os.environ[name] = value + + +def _collate_repaired_candidate_shards( + data_dir: Path, + shards: list[str], + scratch_dir: Path, + threads: int, + replacement_query_ids: set[str] | None = None, + source_query_ids: set[str] | None = None, +) -> None: + workers = min(4, threads, len(shards)) + if not workers: + return + + def collate(shard: str) -> None: + tasks.collate_ligand_3d_candidates( + data_dir=data_dir, + shards=[shard], + scratch_dir=scratch_dir / shard, + threads=max(1, threads // workers), + replacement_query_ids=replacement_query_ids, + source_query_ids=source_query_ids, + ) + + if workers == 1: + for shard in shards: + collate(shard) + else: + with ThreadPoolExecutor(max_workers=workers) as pool: + list(pool.map(collate, shards)) + + +def _completed_holo_query_repair( + data_dir: Path, + *, + affected_manifest: Path, + full_manifest: Path, + target_manifest: Path, +) -> dict[str, Any] | None: + repair_manifest = data_dir / score.SCORE_REPAIR_RELATIVE + plan_path = repair_manifest.with_suffix(".json") + completion_path = data_dir / score.SCORE_REPAIR_DROP_RELATIVE.with_suffix(".json") + if not all( + path.is_file() for path in (repair_manifest, plan_path, completion_path) + ): + return None + plan = json.loads(plan_path.read_text()) + completion = json.loads(completion_path.read_text()) + expected = { + "affected_manifest": affected_manifest, + "additional_full_query_manifest": full_manifest, + "additional_target_query_manifest": target_manifest, + "output": repair_manifest, + } + if completion.get("status") != "complete" or any( + plan.get(key) != score._source_signature(path) for key, path in expected.items() + ): + return None + if completion_path.stat().st_mtime_ns < repair_manifest.stat().st_mtime_ns: + return None + return cast(dict[str, Any], plan) + + +def repair_holo_scores( + data_dir: Path, + *, + base_data_dir: Path, + affected: set[str], + full_alignment_queries: set[str], + targeted_alignment_queries: set[str], + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int, + memory_limit: str, + score_batch_size: int, + ligand_batch_size: int, +) -> dict[str, Any]: + """Repair ligand-pocket scores and cached ligand-pair shape scores.""" + rmtree(data_dir / "scores/ligand_3d_pair_repairs", ignore_errors=True) + holo_cfg = cast( + DictConfig, OmegaConf.merge(scorer_cfg, {"sub_databases": ["holo"]}) + ) + _restore_score_query_caches( + base_data_dir=base_data_dir, + data_dir=data_dir, + query_ids=targeted_alignment_queries, + ) + affected_manifest = _write_pdb_manifest( + data_dir / "manifests" / "weekly_affected_entries.parquet", affected + ) + full_manifest = _write_pdb_manifest( + data_dir / "manifests" / "weekly_full_score_queries.parquet", + full_alignment_queries, + ) + target_manifest = _write_pdb_manifest( + data_dir / "manifests" / "weekly_target_score_queries.parquet", + targeted_alignment_queries, + ) + repair_manifest = data_dir / score.SCORE_REPAIR_RELATIVE + plan = _completed_holo_query_repair( + data_dir, + affected_manifest=affected_manifest, + full_manifest=full_manifest, + target_manifest=target_manifest, + ) + if plan is None: + score.plan_score_batches( + data_dir, + batch_size=score_batch_size, + threads=threads, + scratch_dir=scratch_dir / "plan-scores", + max_query_protein_chains=int(scorer_cfg.max_query_protein_chains), + max_query_proper_ligand_chains=int( + scorer_cfg.max_query_proper_ligand_chains + ), + reuse_mapped_alignments=True, + ) + try: + plan = score.plan_score_repair( + data_dir, + affected_manifest=affected_manifest, + additional_full_query_manifest=full_manifest, + additional_target_query_manifest=target_manifest, + batch_size=score_batch_size, + target_batch_size=score_batch_size, + threads=threads, + scratch_dir=scratch_dir / "plan-repair", + memory_limit=memory_limit, + ) + except ValueError as exc: + if str(exc) != "no active score queries are affected by the repair": + raise + return {"status": "complete", "query_count": 0, "pair_count": 0} + repairs = pd.read_parquet(repair_manifest) + _repair_score_batches( + data_dir, + repairs, + holo_cfg, + scratch_dir / "queries", + threads, + ) + score.finalize_score_repair_queries( + data_dir, + repair_manifest=repair_manifest, + max_new_drops=0, + ) + else: + repairs = pd.read_parquet(repair_manifest) + + replacement_queries = set(repairs["pdb_id"].astype(str)) + active_replacements = replacement_queries.intersection( + score.published_scoring_query_ids(data_dir) + ) + shards = sorted(set(repairs["shard"].astype(str))) + existing_shards: list[str] = [] + new_shards: list[str] = [] + for shard in shards: + base_files = [ + base_data_dir + / "scores" + / "ligand_3d_candidate_shards" + / f"shard={shard}.parquet", + base_data_dir + / "scores" + / "ligand_pair_score_shards" + / f"shard={shard}.parquet", + ] + if all(path.is_file() for path in base_files): + existing_shards.append(shard) + elif any(path.is_file() for path in base_files): + raise FileNotFoundError( + f"base release has an incomplete packed score shard {shard}: " + f"{[str(path) for path in base_files if not path.is_file()]}" + ) + else: + new_shards.append(shard) + if existing_shards: + _collate_repaired_candidate_shards( + data_dir, + existing_shards, + scratch_dir / "candidate-shards", + threads, + replacement_query_ids=replacement_queries, + source_query_ids=active_replacements, + ) + if new_shards: + _collate_repaired_candidate_shards( + data_dir, + new_shards, + scratch_dir / "candidate-shards", + threads, + ) + pair_cache_root = data_dir / "scores" / "ligand_3d_by_query" + pair_cache_root.mkdir(exist_ok=True, parents=True) + for shard in new_shards: + pair_cache = pair_cache_root / f"{shard}.parquet" + if not pair_cache.is_file(): + pq.write_table( + pa.Table.from_pylist([], schema=schemas.LIGAND_3D_SCORE_SCHEMA), + pair_cache, + ) + removed_shape_scores = _remove_affected_shape_scores( + data_dir, + shards=shards, + affected=_changed_ligand_archive_entries(base_data_dir, data_dir, affected), + scratch_dir=scratch_dir / "invalidate-ligand-3d", + threads=threads, + ) + ligand_plan = score.plan_score_repair_ligand_3d( + data_dir, + repair_manifest=repair_manifest, + batch_size=ligand_batch_size, + threads=threads, + scratch_dir=scratch_dir / "plan-ligand-3d", + memory_limit=memory_limit, + ) + if int(ligand_plan["pair_count"]): + repair_pair_dir = data_dir / "scores" / "ligand_3d_pair_repairs" + for batch_index in range(int(ligand_plan["batch_count"])): + pairs = score._score_repair_ligand_3d_batch( + data_dir, + batch_index=batch_index, + batch_size=ligand_batch_size, + ) + tasks.make_ligand_3d_scores( + data_dir=data_dir, + pairs=pairs, + batch_index=batch_index, + scorer_cfg=holo_cfg, + force_update=False, + scratch_dir=scratch_dir / "ligand-3d" / str(batch_index), + threads=threads, + output_path=repair_pair_dir / f"{batch_index}.parquet", + ) + score.merge_score_repair_ligand_3d( + data_dir=data_dir, + shards=shards, + scratch_dir=scratch_dir / "merge-ligand-3d", + threads=threads, + ) + repair_report = score.finalize_score_repair_artifacts( + data_dir, + repair_manifest=repair_manifest, + require_packed_scores=False, + ) + active_shards = { + pdb_id[1:3] for pdb_id in score.published_scoring_query_ids(data_dir) + } + for shard in set(shards).difference(active_shards): + for path in [ + data_dir / "scores/ligand_3d_candidate_shards" / f"shard={shard}.parquet", + data_dir / "scores/ligand_3d_candidate_shards" / f"shard={shard}.json", + data_dir / "scores/ligand_pair_score_shards" / f"shard={shard}.parquet", + data_dir + / "scores/ligand_3d_pair_candidate_shards" + / f"shard={shard}.parquet", + data_dir / "scores/ligand_3d_by_query" / f"{shard}.parquet", + data_dir / "scores/search_db=holo" / f"{shard}.parquet", + ]: + path.unlink(missing_ok=True) + return { + **plan, + "validation": repair_report, + "pair_count": int(ligand_plan["pair_count"]), + "removed_shape_scores": removed_shape_scores, + "repaired_shards": sorted(active_shards.intersection(shards)), + } + + +def repair_non_holo_scores( + data_dir: Path, + *, + search_db: str, + affected: set[str], + full_alignment_queries: set[str], + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> dict[str, Any]: + """Replace protein scores for an enabled apo or predicted target database.""" + if search_db not in {"apo", "pred"}: + raise ValueError(f"expected apo or pred score database, got {search_db}") + query_manifest = ( + data_dir / score.LINKED_APO_QUERY_MANIFEST_RELATIVE + if search_db == "apo" + else data_dir / score.MANIFEST_RELATIVE + ) + active = set( + pd.read_parquet(query_manifest, columns=["pdb_id"])["pdb_id"].astype(str) + ) + queries = sorted(full_alignment_queries.intersection(active)) + selected_cfg = cast( + DictConfig, OmegaConf.merge(scorer_cfg, {"sub_databases": [search_db]}) + ) + if queries: + tasks.make_batch_scores( + data_dir=data_dir, + pdb_ids=queries, + scorer_cfg=selected_cfg, + force_update=True, + scratch_dir=scratch_dir / f"{search_db}-scores", + threads=threads, + defer_ligand_3d=False, + ) + _remove_inactive_queries( + data_dir, + search_db=search_db, + pdb_ids=affected.difference(active), + ) + output = data_dir / "scores" / f"search_db={search_db}" / f"{search_db}.parquet" + if search_db == "apo": + _merge_apo_scores( + data_dir, + output=output, + new_queries=queries, + replaced_queries=set(queries) | affected.difference(active), + scratch_dir=scratch_dir / "apo-partition", + threads=threads, + memory_limit=memory_limit, + ) + else: + source_dir = data_dir / "dbs" / "subdbs" / f"search_db={search_db}" + if any(source_dir.glob("*.parquet")): + tasks.collate_partitions( + data_dir=data_dir, + partition=[search_db], + scratch_dir=scratch_dir / f"{search_db}-partition", + threads=threads, + memory_limit=memory_limit, + ) + else: + output.unlink(missing_ok=True) + return { + "status": "complete", + "query_count": len(queries), + "score_path": str(output), + } + + +def _merge_apo_scores( + data_dir: Path, + *, + output: Path, + new_queries: list[str], + replaced_queries: set[str], + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> None: + """Replace changed apo queries in the compact release score table.""" + if not replaced_queries: + return + source_dir = data_dir / "dbs/subdbs/search_db=apo" + new_paths = [ + source_dir / f"{pdb_id}.parquet" + for pdb_id in new_queries + if (source_dir / f"{pdb_id}.parquet").is_file() + ] + if not output.is_file() and not new_paths: + return + scratch_dir.mkdir(parents=True, exist_ok=True) + local_output = scratch_dir / "apo.parquet" + local_output.unlink(missing_ok=True) + + def sql_path(path: Path) -> str: + return path.as_posix().replace("'", "''") + + selects = [] + if output.is_file(): + selects.append( + f""" + SELECT old.* FROM read_parquet('{sql_path(output)}', + hive_partitioning=false) AS old + ANTI JOIN replaced_entries + ON split_part(old.query_system, '__', 1) = replaced_entries.pdb_id + """ + ) + if new_paths: + paths = ", ".join(f"'{sql_path(path)}'" for path in new_paths) + selects.append( + f"SELECT scores.*, 'apo'::VARCHAR AS search_db " + f"FROM read_parquet([{paths}], union_by_name=true, " + "hive_partitioning=false) AS scores" + ) + with duckdb.connect() as connection: + connection.execute(f"SET threads={threads}") + connection.execute(f"SET memory_limit='{memory_limit}'") + connection.execute(f"SET temp_directory='{sql_path(scratch_dir)}'") + connection.execute("SET preserve_insertion_order=false") + connection.register( + "replaced_entries", pd.DataFrame({"pdb_id": sorted(replaced_queries)}) + ) + connection.execute( + f""" + COPY ( + SELECT + query_system::VARCHAR AS query_system, + query_ligand_id::VARCHAR AS query_ligand_id, + target_system::VARCHAR AS target_system, + target_ligand_id::VARCHAR AS target_ligand_id, + protein_mapping::VARCHAR AS protein_mapping, + mapping::VARCHAR AS mapping, + protein_mapper::VARCHAR AS protein_mapper, + source::VARCHAR AS source, + metric::VARCHAR AS metric, + similarity::TINYINT AS similarity, + search_db::VARCHAR AS search_db + FROM ({" UNION ALL BY NAME ".join(selects)}) + ) TO '{sql_path(local_output)}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 500000 + ) + """ + ) + output.parent.mkdir(parents=True, exist_ok=True) + install = output.with_suffix(".parquet.tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + + +def repair_apo_scores( + data_dir: Path, + *, + affected: set[str], + full_alignment_queries: set[str], + scorer_cfg: DictConfig, + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> dict[str, Any]: + """Recompute the lightweight protein scores used for linked apo chains.""" + report = repair_non_holo_scores( + data_dir, + search_db="apo", + affected=affected, + full_alignment_queries=full_alignment_queries, + scorer_cfg=scorer_cfg, + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ) + output = tasks.make_linked_apo_structures( + data_dir=data_dir, + scratch_dir=scratch_dir / "linked-apo", + threads=threads, + memory_limit=memory_limit, + ) + return { + **report, + "linked_apo_structures": str(output), + "interface_apo_structures": str( + data_dir / RELEASE_PATHS["interface_apo_structures"] + ), + } + + +def repair_interface_scores( + data_dir: Path, + *, + affected: set[str], + full_alignment_queries: set[str], + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> dict[str, Any]: + """Replace interface rows for changed searches and retain other query rows.""" + plan = score.plan_interface_scoring(data_dir, batch_size=1) + work = pd.read_parquet(data_dir / score.INTERFACE_SCORE_WORK_RELATIVE) + replacements = affected | full_alignment_queries + representatives = ( + pq.read_table( + data_dir / tasks.INTERFACE_REPRESENTATIVES_RELATIVE, + columns=["entry_pdb_id"], + filters=[("entry_pdb_id", "in", sorted(replacements))], + ) + .column("entry_pdb_id") + .to_pylist() + ) + planned_queries = set( + pd.read_parquet(data_dir / score.MANIFEST_RELATIVE, columns=["pdb_id"])[ + "pdb_id" + ].astype(str) + ) + alignment_report = json.loads( + (data_dir / "alignments" / "manifest.json").read_text() + ) + skipped_queries = set(map(str, alignment_report.get("skipped_queries", {}))) + current_queries = set(map(str, representatives)) & planned_queries - skipped_queries + active_replacements = replacements.intersection(current_queries) + repair_root = data_dir / "interface_score_repairs" / "weekly" + repair_paths: dict[str, Path] = {} + replacements_by_shard: dict[str, set[str]] = {} + for pdb_id in active_replacements: + replacements_by_shard.setdefault(pdb_id[1:3], set()).add(pdb_id) + for shard, entries in sorted(replacements_by_shard.items()): + output = repair_root / f"shard={shard}.parquet" + score.score_interface_qcov_shards( + data_dir, + shards=[str(shard)], + scratch_dir=scratch_dir / "interface-parts" / str(shard), + threads=threads, + memory_limit=memory_limit, + force_update=True, + query_entries_by_shard={str(shard): entries}, + output_paths_by_shard={str(shard): output}, + ) + repair_paths[str(shard)] = output + + score_root = data_dir / score.INTERFACE_SCORE_ROOT_RELATIVE + active_shards = set(work["shard"].astype(str)) + for path in score_root.glob("shard=*.parquet"): + if path.stem.removeprefix("shard=") not in active_shards: + path.unlink() + path.with_suffix(".json").unlink(missing_ok=True) + reports: list[dict[str, Any]] = [] + for shard in work["shard"].astype(str): + output = score_root / f"shard={shard}.parquet" + repair_path = repair_paths.get(shard) + removed = sorted(pdb_id for pdb_id in replacements if pdb_id[1:3] == shard) + if not removed and repair_path is None: + continue + local_root = scratch_dir / "interface-merge" / shard + local_root.mkdir(parents=True, exist_ok=True) + local_output = local_root / output.name + local_output.unlink(missing_ok=True) + connection = duckdb.connect() + try: + connection.execute(f"SET threads={threads}") + connection.execute(f"SET temp_directory='{local_root.as_posix()}'") + connection.execute(f"SET memory_limit='{memory_limit}'") + selects = [] + if output.is_file(): + if removed: + connection.register( + "replacement_queries", + pd.DataFrame({"entry_pdb_id": removed}), + ) + selects.append( + f""" + SELECT existing.* + FROM read_parquet('{output.as_posix()}') AS existing + ANTI JOIN replacement_queries + ON split_part(existing.query_system, '__', 1) + = replacement_queries.entry_pdb_id + """ + ) + else: + selects.append(f"SELECT * FROM read_parquet('{output.as_posix()}')") + if repair_path is not None: + selects.append( + f"SELECT * FROM read_parquet('{repair_path.as_posix()}')" + ) + if not selects: + raise FileNotFoundError(f"interface shard has no source rows: {shard}") + combined = " UNION ALL BY NAME ".join(selects) + connection.execute( + f""" + COPY ( + SELECT + query_system::VARCHAR AS query_system, + target_system::VARCHAR AS target_system, + mapping::VARCHAR AS mapping, + source::VARCHAR AS source, + metric::VARCHAR AS metric, + iface1_qcov::FLOAT AS iface1_qcov, + iface2_qcov::FLOAT AS iface2_qcov, + similarity::TINYINT AS similarity + FROM ({combined}) + ORDER BY query_system, target_system, metric + ) TO '{local_output.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD, ROW_GROUP_SIZE 500000 + ) + """ + ) + duplicate = connection.execute( + f""" + SELECT count(*) FROM ( + SELECT query_system, target_system, metric + FROM read_parquet('{local_output.as_posix()}') + GROUP BY ALL HAVING count(*) > 1 + ) + """ + ).fetchone() + finally: + connection.close() + if duplicate is None or int(duplicate[0]): + raise ValueError(f"interface repair produced duplicate rows: {shard}") + if not pq.read_schema(local_output).equals( + schemas.INTERFACE_SCORE_SHARD_SCHEMA + ): + raise ValueError(f"interface repair produced the wrong schema: {shard}") + output.parent.mkdir(parents=True, exist_ok=True) + install = output.with_suffix(output.suffix + ".tmp") + copyfile(local_output, install) + install.replace(output) + local_output.unlink(missing_ok=True) + payload = { + "status": "complete", + "shard": shard, + "inputs": score._interface_score_inputs(data_dir, shard), + "output": score._source_signature(output), + "rows": int(pq.ParquetFile(output).metadata.num_rows), + } + write_json_atomic(output.with_suffix(".json"), payload) + reports.append(payload) + export = score.finalize_interface_similarity_scores( + data_dir, + scratch_dir=scratch_dir / "interface-export", + threads=threads, + memory_limit=memory_limit, + ) + return { + **plan, + "repaired_query_count": len(active_replacements), + "score_rows": sum(int(report["rows"]) for report in reports), + "export_rows": int(export["row_count"]), + } + + +def _chemical_score_query_ids(paths: list[Path], metric: str) -> set[int]: + if not paths: + return set() + sources = ", ".join(f"'{path.as_posix()}'" for path in paths) + with duckdb.connect() as connection: + rows = connection.sql( + f""" + SELECT DISTINCT query_ligand_id + FROM read_parquet([{sources}], union_by_name=true) + WHERE query_ligand_id = target_ligand_id AND {metric} = 100 + """ + ).fetchall() + return {int(row[0]) for row in rows} + + +def _refresh_chemical_score_shards( + *, + data_dir: Path, + directory: str, + metric: str, + batch_size: int, + number_id_col: str, + minimum_similarity: float, + scratch_dir: Path, + prior_ligands: pd.DataFrame, + prior_manifest: dict[str, str | float], + current_manifest: dict[str, str | float], +) -> dict[str, int | str]: + """Keep old chemical edges and calculate both directions for new nodes.""" + if batch_size < 1: + raise ValueError("chemical score batch size must be positive") + root = data_dir / directory + stage = data_dir / f".{directory}.pending" + backup = data_dir / f".{directory}.previous" + if backup.exists(): + if not root.exists(): + backup.rename(root) + else: + rmtree(backup) + rmtree(stage, ignore_errors=True) + stage.mkdir(parents=True) + smiles_column = "ligand_rdkit_canonical_smiles" + fingerprint_column = "fingerprint" if directory == "ligand_scores" else "mhfp6" + fingerprint_file = ( + "ligands_per_smiles.parquet" + if directory == "ligand_scores" + else get_similarity_scores.MHFP6_FINGERPRINT_FILE + ) + current_ligands = pd.read_parquet( + data_dir / "fingerprints" / fingerprint_file, + columns=[number_id_col, smiles_column, fingerprint_column], + ) + for frame, label in ((prior_ligands, "prior"), (current_ligands, "current")): + missing = sorted( + {number_id_col, smiles_column, fingerprint_column}.difference(frame.columns) + ) + if missing: + raise ValueError(f"{label} ligand fingerprints are missing {missing}") + if ( + frame[number_id_col].duplicated().any() + or frame[smiles_column].duplicated().any() + ): + raise ValueError(f"{label} ligand fingerprint IDs are not unique") + active_ids = set(map(int, current_ligands[number_id_col])) + id_mapping = prior_ligands.merge( + current_ligands, + on=[smiles_column, fingerprint_column], + how="inner", + suffixes=("_old", "_new"), + validate="one_to_one", + ).rename( + columns={ + f"{number_id_col}_old": "old_id", + f"{number_id_col}_new": "new_id", + } + )[["old_id", "new_id"]] + id_mapping = id_mapping.astype({"old_id": "int32", "new_id": "int32"}) + prior_paths = sorted(root.glob("*.parquet")) + if ( + read_json_cache(root / get_similarity_scores.LIGAND_SCORE_MANIFEST) + != prior_manifest + ): + prior_paths = [] + prior_queries = _chemical_score_query_ids(prior_paths, metric) + complete_mapping = id_mapping.loc[id_mapping["old_id"].isin(prior_queries)] + mapped_queries = set(map(int, complete_mapping["new_id"])) + missing_queries = active_ids.difference(mapped_queries) + removed_ids = set(map(int, prior_ligands[number_id_col])).difference( + set(map(int, id_mapping["old_id"])) + ) + identity_mapping = ( + not removed_ids + and len(id_mapping) == len(prior_ligands) + and prior_queries == set(map(int, prior_ligands[number_id_col])) + and id_mapping["old_id"].equals(id_mapping["new_id"]) + ) + + if prior_paths and identity_mapping: + for index, source in enumerate(prior_paths): + link_or_copy_file(source, stage / f"retained-{index:05d}.parquet") + elif prior_paths: + scratch_dir.mkdir(parents=True, exist_ok=True) + retained = scratch_dir / "retained.parquet" + retained.unlink(missing_ok=True) + sources = ", ".join(f"'{path.as_posix()}'" for path in prior_paths) + retained_targets = id_mapping.loc[~id_mapping["new_id"].isin(missing_queries)] + with duckdb.connect() as connection: + connection.register("query_mapping", complete_mapping) + connection.register("target_mapping", retained_targets) + connection.execute( + f""" + COPY ( + SELECT + query_mapping.new_id::INTEGER AS query_ligand_id, + target_mapping.new_id::INTEGER AS target_ligand_id, + scores.{metric}::FLOAT AS {metric} + FROM read_parquet([{sources}], union_by_name=true) AS scores + INNER JOIN query_mapping + ON scores.query_ligand_id = query_mapping.old_id + INNER JOIN target_mapping + ON scores.target_ligand_id = target_mapping.old_id + ) TO '{retained.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD + ) + """ + ) + link_or_copy_file(retained, stage / "retained.parquet") + + added_paths: list[Path] = [] + for index, start in enumerate(range(0, len(missing_queries), batch_size)): + ligand_ids = sorted(missing_queries)[start : start + batch_size] + output = stage / f"added-{index:05d}.parquet" + if directory == "ligand_scores": + get_similarity_scores.ligand_scores( + ligand_ids=ligand_ids, + data_dir=data_dir, + output_path=output, + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + ) + else: + get_similarity_scores.mhfp6_ligand_scores( + ligand_ids=ligand_ids, + data_dir=data_dir, + output_path=output, + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + ) + added_paths.append(output) + + if added_paths and active_ids.difference(missing_queries): + scratch_dir.mkdir(parents=True, exist_ok=True) + reverse = scratch_dir / "reverse.parquet" + reverse.unlink(missing_ok=True) + sources = ", ".join(f"'{path.as_posix()}'" for path in added_paths) + new = pd.DataFrame({"ligand_id": sorted(missing_queries)}) + with duckdb.connect() as connection: + connection.register("new_ligands", new) + connection.execute( + f""" + COPY ( + SELECT + scores.target_ligand_id::INTEGER AS query_ligand_id, + scores.query_ligand_id::INTEGER AS target_ligand_id, + scores.{metric}::FLOAT AS {metric} + FROM read_parquet([{sources}]) AS scores + ANTI JOIN new_ligands + ON scores.target_ligand_id = new_ligands.ligand_id + ) TO '{reverse.as_posix()}' ( + FORMAT PARQUET, COMPRESSION ZSTD + ) + """ + ) + link_or_copy_file(reverse, stage / "reverse.parquet") + + installed_paths = sorted(stage.glob("*.parquet")) + get_similarity_scores._check_self_score_coverage( + installed_paths, + metric=metric, + expected_query_ids=active_ids, + label=metric, + ) + write_json_atomic( + stage / get_similarity_scores.LIGAND_SCORE_MANIFEST, + current_manifest, + ) + if root.exists(): + root.rename(backup) + try: + stage.rename(root) + except BaseException: + if backup.exists() and not root.exists(): + backup.rename(root) + raise + rmtree(backup, ignore_errors=True) + return { + "status": "complete", + "active_ligands": len(active_ids), + "new_query_scores": len(missing_queries), + "removed_ligands": len(removed_ids), + "shards": len(installed_paths), + } + + +def refresh_ligand_chemistry( + data_dir: Path, + *, + cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> dict[str, Any]: + """Update unique-ligand chemistry, pair similarities, and MMP tables.""" + fingerprint_path = data_dir / "fingerprints/ligands_per_smiles.parquet" + prior_ligands = pd.read_parquet( + fingerprint_path, + columns=[ + "ligand_smiles_id", + "ligand_rdkit_canonical_smiles", + "fingerprint", + ], + ) + number_id_col = str(cfg.ligand.number_id_col) + minimum_similarity = float(cfg.ligand.minimum_similarity) + prior_tanimoto_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ) + use_mhfp6 = get_similarity_scores.MHFP6_METRIC in cfg.flow.cluster_metrics + if use_mhfp6: + prior_mhfp6_ligands = pd.read_parquet( + data_dir / "fingerprints" / get_similarity_scores.MHFP6_FINGERPRINT_FILE, + columns=[ + "ligand_smiles_id", + "ligand_rdkit_canonical_smiles", + "mhfp6", + ], + ) + prior_mhfp6_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=( + data_dir / "fingerprints" / get_similarity_scores.MHFP6_FINGERPRINT_FILE + ), + fingerprint_col="mhfp6", + metric=get_similarity_scores.MHFP6_METRIC, + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ) + tasks.compute_ligand_fingerprints( + data_dir=data_dir, + cofactor_similarity_threshold=float(cfg.ligand.cofactor_similarity_threshold), + retain_score_shards=True, + ) + ligand_scores = _refresh_chemical_score_shards( + data_dir=data_dir, + directory="ligand_scores", + metric="tanimoto_similarity_ecfp4_1024", + batch_size=int(cfg.flow.make_ligands_batch_size), + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + scratch_dir=scratch_dir / "tanimoto", + prior_ligands=prior_ligands, + prior_manifest=prior_tanimoto_manifest, + current_manifest=get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ), + ) + mhfp6_scores = None + if use_mhfp6: + mhfp6_scores = _refresh_chemical_score_shards( + data_dir=data_dir, + directory=get_similarity_scores.MHFP6_SCORES_DIR, + metric=get_similarity_scores.MHFP6_METRIC, + batch_size=int(cfg.flow.make_ligands_batch_size), + number_id_col=number_id_col, + minimum_similarity=minimum_similarity, + scratch_dir=scratch_dir / "mhfp6", + prior_ligands=prior_mhfp6_ligands, + prior_manifest=prior_mhfp6_manifest, + current_manifest=get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=( + data_dir + / "fingerprints" + / get_similarity_scores.MHFP6_FINGERPRINT_FILE + ), + fingerprint_col="mhfp6", + metric=get_similarity_scores.MHFP6_METRIC, + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ), + ) + tasks.annotate_ligand_similarity( + data_dir=data_dir, + minimum_similarity=minimum_similarity, + number_id_col=number_id_col, + ) + mmp = tasks.make_ligand_mmp_pairs( + data_dir=data_dir, + scratch_dir=scratch_dir / "mmp", + threads=threads, + ) + ccd = None + if "make_ccd_ligand_dbs" not in cfg.flow.skip_specific_stages: + ccd_manifest = ( + read_json_cache( + ccd_ligand_dbs.ccd_dbs_dir(data_dir) / "ccd_dbs.manifest.json" + ) + or {} + ) + ccd = tasks.make_ccd_ligand_dbs( + data_dir=data_dir, + scratch_dir=scratch_dir / "ccd", + threads=threads, + minimum_similarity=float(cfg.ligand.minimum_similarity), + build_parity_scores=bool(ccd_manifest.get("build_parity_scores")) + or ccd_ligand_dbs.ccd_parity_path(data_dir).is_file(), + ) + return { + "status": "complete", + "tanimoto": ligand_scores, + "mhfp6": mhfp6_scores, + "mmp": str(mmp), + "ccd_matches": str(ccd) if ccd is not None else None, + } + + +def _ligand_chemistry_unchanged(base: Path, data_dir: Path, affected: set[str]) -> bool: + """Check whether changed entries retain the same proper ligands and SMILES.""" + columns = [ + "entry_pdb_id", + "ligand_id", + "ligand_smiles", + "ligand_is_proper", + "system_type", + ] + + def ligands(path: Path) -> set[tuple[str, str, str]]: + rows = pd.read_parquet( + path, + columns=columns, + filters=[("entry_pdb_id", "in", sorted(affected))], + ) + rows = rows[ + rows["ligand_is_proper"].fillna(False) & rows["system_type"].eq("holo") + ] + return set( + zip( + rows["entry_pdb_id"].astype(str), + rows["ligand_id"].astype(str), + rows["ligand_smiles"].astype(str), + strict=True, + ) + ) + + return ligands(base / RELEASE_PATHS["annotation_table"]) == ligands( + data_dir / RELEASE_PATHS["annotation_table"] + ) + + +def refresh_ligand_score_export( + data_dir: Path, + *, + scratch_dir: Path, + threads: int, + memory_limit: str, +) -> dict[str, Any]: + """Update the compact public ligand-pair score table.""" + shards = sorted( + {pdb_id[1:3] for pdb_id in score.published_scoring_query_ids(data_dir)} + ) + shard_dir = data_dir / "exports" / "ligand_similarity_scores" + active_shards = set(shards) + for path in shard_dir.glob("*.parquet"): + if path.stem not in active_shards: + path.unlink() + path.with_suffix(".json").unlink(missing_ok=True) + score.export_ligand_similarity_scores_batch( + data_dir, + output_dir=shard_dir, + shards=shards, + scratch_dir=scratch_dir / "ligand-score-shards", + threads=threads, + memory_limit=memory_limit, + ) + return score.finalize_ligand_similarity_scores( + data_dir, + source_dir=shard_dir, + output=data_dir / RELEASE_PATHS["ligand_similarity_scores"], + scratch_dir=scratch_dir / "ligand-score-export", + threads=threads, + memory_limit=memory_limit, + ) + + +def _isolated_ligand_score_export( + data_dir: Path, *, scratch_dir: Path, threads: int, memory_limit: str +) -> dict[str, Any]: + """Release the large export's memory before continuing the update.""" + with ProcessPoolExecutor(max_workers=1, mp_context=get_context("spawn")) as pool: + return pool.submit( + refresh_ligand_score_export, + data_dir, + scratch_dir=scratch_dir, + threads=threads, + memory_limit=memory_limit, + ).result() + + +def rebuild_similarity_covers( + data_dir: Path, + *, + cfg: DictConfig, + scratch_dir: Path, + threads: int, +) -> dict[str, Any]: + """Recompute release-wide ligand and interface representative covers.""" + reports: dict[str, Any] = {} + entities: list[tuple[clusters.ClusterEntity, list[str]]] = [ + ("ligand", list(cfg.flow.cluster_metrics)), + ("interface", list(clusters.INTERFACE_CLUSTER_METRICS)), + ] + thresholds = list(map(int, cfg.flow.cluster_thresholds)) + for entity_type, metrics in entities: + plan = score.plan_clustering( + data_dir, + metrics=metrics, + thresholds=thresholds, + source_batch_size=int(cfg.flow.symmetric_edge_source_batch_size), + cover_batch_size=1, + symmetric_bucket_count=int(cfg.flow.symmetric_edge_bucket_count), + entity_type=entity_type, + ) + symmetric = clusters.load_symmetric_edge_plan(data_dir, entity_type=entity_type) + for batch in symmetric["batches"]: + tasks.make_symmetric_edge_fragments( + data_dir=data_dir, + batches=[batch], + scratch_dir=scratch_dir / entity_type / "edge-fragments", + threads=threads, + force_update=True, + entity_type=entity_type, + ) + for metric in metrics: + for bucket in range(int(symmetric["bucket_count"])): + tasks.make_symmetric_edge_shards( + data_dir=data_dir, + metric_buckets=[(metric, bucket)], + scratch_dir=scratch_dir / entity_type / "edge-shards", + threads=threads, + force_update=True, + entity_type=entity_type, + ) + for sources in tasks.scatter_component_reduction_sources( + data_dir=data_dir, + metrics=metrics, + batch_size=int(cfg.flow.component_reduction_source_batch_size), + entity_type=entity_type, + ): + tasks.make_component_reductions( + data_dir=data_dir, + source_paths=sources, + metrics=metrics, + thresholds=thresholds, + scratch_dir=scratch_dir / entity_type / "components", + force_update=True, + metric_workers=min( + threads, int(cfg.flow.component_reduction_metric_workers) + ), + entity_type=entity_type, + ) + tasks.merge_component_reductions( + data_dir=data_dir, + metrics=metrics, + thresholds=thresholds, + entity_type=entity_type, + ) + for work in tasks.scatter_make_set_covers( + data_dir=data_dir, + metrics=metrics, + thresholds=thresholds, + stop_on_cluster=0, + skip_existing_clusters=False, + entity_type=entity_type, + ): + tasks.make_set_covers( + data_dir=data_dir, + metric_threshold=work, + skip_existing_clusters=False, + scratch_dir=scratch_dir / entity_type / "set-covers", + threads=threads, + entity_type=entity_type, + ) + for work in tasks.scatter_make_directed_set_covers( + data_dir=data_dir, + metrics=metrics, + thresholds=thresholds, + stop_on_cluster=0, + skip_existing=False, + entity_type=entity_type, + ): + tasks.make_directed_set_covers( + data_dir=data_dir, + metric_threshold=work, + skip_existing=False, + scratch_dir=scratch_dir / entity_type / "directed-covers", + threads=threads, + entity_type=entity_type, + ) + reports[entity_type] = { + **plan, + "summary": score.summarize_clustering_artifacts( + data_dir, + metrics=metrics, + thresholds=thresholds, + entity_type=entity_type, + ), + } + return {"status": "complete", **reports} + + +def _load_configuration(path: Path) -> DictConfig: + return config.get_config(config=OmegaConf.load(path), config_args=[], cached=False) + + +def _weekly_inputs( + plan_dir: Path, config_path: Path, validation_root: Path +) -> dict[str, Any]: + return { + "plan": file_sha256(plan_dir / "plan.json"), + "entries": file_sha256(plan_dir / "entries.parquet"), + "config": file_sha256(config_path), + "validation_root": str(validation_root.resolve(strict=True)), + } + + +def _read_weekly_report(path: Path, *, inputs: dict[str, Any]) -> dict[str, Any] | None: + if not path.is_file(): + return None + report: dict[str, Any] = json.loads(path.read_text()) + if report.get("inputs") != inputs: + raise ValueError("weekly update inputs changed; use a new workspace") + stages = report.get("completed_stages") + if not isinstance(stages, list) or stages != list(_STAGES[: len(stages)]): + raise ValueError(f"invalid weekly update stage report: {path}") + return report + + +def _finish_stage( + path: Path, + report: dict[str, Any], + stage: str, + details: dict[str, Any], +) -> None: + stages = cast(list[str], report["completed_stages"]) + expected = _STAGES[len(stages)] + if stage != expected: + raise RuntimeError(f"expected weekly stage {expected}, got {stage}") + report[stage] = details + stages.append(stage) + report["status"] = "complete" if stage == _STAGES[-1] else "running" + write_json_atomic(path, report) + + +def _rebase_reused_scoring_artifacts(data_dir: Path, report: dict[str, Any]) -> None: + """Keep unchanged scoring artifacts valid after entry tables are rewritten.""" + if not report.get("search_inputs", {}).get("reused_base"): + return + lookup = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + manifest = read_json_cache( + data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE + ) + if manifest is None or manifest.get("output") != ( + tasks._interface_representative_output_signature(lookup) + ): + raise ValueError("reused alignment lookup changed during the weekly update") + tasks._refresh_representative_source_manifests(data_dir) + tasks._write_alignment_chain_lookup_manifest(data_dir) + + +def apply_release_update( + plan_dir: Path, + workspace: Path, + *, + validation_root: Path, + config_path: Path, + scratch_dir: Path, + threads: int = 8, + memory_limit: str = "32GB", + search_batch_size: int = 5_000, +) -> dict[str, Any]: + """Apply one planned PDB update and finish every derived release table.""" + if min(threads, search_batch_size) < 1: + raise ValueError("threads and search batch size must be positive") + plan_dir = plan_dir.resolve(strict=True) + config_path = config_path.resolve(strict=True) + validation_root = validation_root.resolve(strict=True) + scratch_dir = scratch_dir.resolve() + scratch_dir.mkdir(parents=True, exist_ok=True) + inputs = _weekly_inputs(plan_dir, config_path, validation_root) + state_path = workspace.resolve() / "weekly_update.json" + report = _read_weekly_report(state_path, inputs=inputs) + if report is not None and report["status"] in {"complete", "finalizing"}: + if report.get("search_inputs", {}).get("reused_base"): + planned = json.loads((plan_dir / "plan.json").read_text()) + _refresh_foldseek_source_manifest( + workspace, + nextgen_root=Path(planned["nextgen_root"]), + affected=set(report["affected_pdb_ids"]), + ) + marker_path = workspace / "index" / "collation.json" + marker = json.loads(marker_path.read_text()) + if marker.get("status") != "complete": + if report["status"] == "complete": + raise ValueError("completed weekly update has an incomplete index") + else: + _rebase_reused_scoring_artifacts(workspace, report) + if report["status"] == "finalizing": + _finish_stage( + state_path, + report, + "final_tables", + {"collation": str(marker_path)}, + ) + return report + + cfg = _load_configuration(config_path) + search_databases = list(dict.fromkeys(map(str, cfg.scorer.sub_databases))) + alignment_databases = list(search_databases) + if "apo" in alignment_databases: + alignment_databases.insert( + alignment_databases.index("apo") + 1, "interface_apo" + ) + pdb_search_databases = [ + search_db for search_db in search_databases if search_db in {"holo", "apo"} + ] + plan, entries = load_update_plan(plan_dir) + base = Path(plan["data_dir"]).resolve(strict=True) + affected = set( + entries.loc[ + entries.action.isin(["added", "revised", "obsolete"]), "pdb_id" + ].astype(str) + ) + if affected and (base / "exports/monomer_similarity_scores").exists(): + raise NotImplementedError( + "weekly updates of releases with monomer similarity pairs require " + "a monomer delta-refresh stage" + ) + if report is None: + entry_report = apply_entry_update( + plan_dir, + workspace, + validation_root=validation_root, + annotation_cfg=dict(cfg.annotation), + entry_cfg=dict(cfg.entry), + interface_cfg=dict(cfg.interface), + threads=threads, + memory_limit=memory_limit, + scratch_dir=scratch_dir / "entries", + ) + archive_report = update_ligand_archives( + workspace, threads=threads, memory_limit=memory_limit + ) + workspace = workspace.resolve(strict=True) + _reuse_base_artifacts(base, workspace) + report = { + "status": "running", + "inputs": inputs, + "base_release": str(base), + "affected_pdb_ids": sorted(affected), + "completed_stages": [], + } + _finish_stage( + state_path, + report, + "entries_and_archives", + {"entries": entry_report, "ligand_archives": archive_report}, + ) + else: + workspace = workspace.resolve(strict=True) + + _refresh_foldseek_source_manifest( + workspace, + nextgen_root=Path(plan["nextgen_root"]), + affected=affected, + ) + unchanged_scoring = _unchanged_scoring_entries(base, workspace, affected) + scoring_affected = affected - unchanged_scoring + report["unchanged_scoring_entries"] = sorted(unchanged_scoring) + if not scoring_affected: + report.setdefault( + "alignment_repair_queries", + {search_db: [] for search_db in alignment_databases}, + ) + write_json_atomic(state_path, report) + if not scoring_affected and set(report["completed_stages"]) == { + "entries_and_archives" + }: + _finish_stage(state_path, report, "search_inputs", {"reused_base": True}) + _finish_stage( + state_path, + report, + "alignments", + {"full_queries": {search_db: [] for search_db in alignment_databases}}, + ) + _finish_stage(state_path, report, "scores", {"reused_base": True}) + _finish_stage(state_path, report, "ligand_chemistry", {"reused_base": True}) + _finish_stage( + state_path, + report, + "cluster_assignments", + { + "ligand": str(workspace / "index/ligand_clusters.parquet"), + "interface": str(workspace / "index/interface_clusters.parquet"), + }, + ) + + completed = set(report["completed_stages"]) + if "search_inputs" not in completed: + lookup = tasks.make_alignment_chain_lookup( + data_dir=workspace, + scratch_dir=scratch_dir / "scoring-inputs", + threads=threads, + memory_limit=memory_limit, + ) + protein_plan = score.plan_protein_scoring( + workspace, max_seqs=int(cfg.foldseek.max_seqs) + ) + if pdb_search_databases: + score.make_foldseek_input_manifest( + workspace, Path(plan["nextgen_root"]) / "data/entries/divided" + ) + score.make_mmseqs_input_fasta(workspace) + shadowed = _prepare_weekly_search_overlay( + base=base, + data_dir=workspace, + affected=scoring_affected, + nextgen_root=Path(plan["nextgen_root"]), + search_databases=[db for db in alignment_databases if db != "pred"], + scratch_dir=scratch_dir / "weekly-search-overlay", + threads=threads, + ) + sequence_clusters = extend_protein_clusters( + base=base, + data_dir=workspace, + affected=scoring_affected, + backend="mmseqs", + scratch_dir=scratch_dir / "protein-sequence-clusters", + threads=threads, + threshold=float(cfg.flow.protein_sequence_cluster_identity), + coverage=float(cfg.flow.protein_cluster_coverage), + ) + structure_clusters = extend_protein_clusters( + base=base, + data_dir=workspace, + affected=scoring_affected, + backend="foldseek", + scratch_dir=scratch_dir / "protein-structure-clusters", + threads=threads, + threshold=float(cfg.flow.protein_structure_cluster_lddt), + coverage=float(cfg.flow.protein_cluster_coverage), + ) + search_details: dict[str, Any] = { + "alignment_chain_lookup": str(lookup), + "protein_plan": protein_plan, + "protein_sequence_clusters": str(sequence_clusters), + "protein_structure_clusters": str(structure_clusters), + "search_databases": search_databases, + "shadowed_entries": len(shadowed), + } + if "apo" in search_databases: + search_details["apo_plan"] = score.plan_linked_apo_scoring( + workspace, max_seqs=int(cfg.foldseek.max_seqs) + ) + _finish_stage( + state_path, + report, + "search_inputs", + search_details, + ) + + completed = set(report["completed_stages"]) + if "alignments" not in completed: + planned_queries = _load_or_plan_alignment_repairs( + workspace, + search_databases=alignment_databases, + affected=scoring_affected, + scorer_cfg=cfg.scorer, + foldseek_cfg=cfg.foldseek, + mmseqs_cfg=cfg.mmseqs, + scratch_dir=scratch_dir / "alignment-planning", + threads=threads, + batch_size=search_batch_size, + state_path=state_path, + report=report, + ) + full_queries = { + search_db: sorted( + repair_alignments( + workspace, + search_db=search_db, + affected=scoring_affected, + full_queries=planned_queries[search_db] & scoring_affected, + targeted_queries=planned_queries[search_db] - scoring_affected, + scorer_cfg=cfg.scorer, + foldseek_cfg=cfg.foldseek, + mmseqs_cfg=cfg.mmseqs, + scratch_dir=scratch_dir / "alignment-repair" / search_db, + threads=threads, + batch_size=search_batch_size, + ) + ) + for search_db in alignment_databases + } + alignment_details: dict[str, Any] = {"full_queries": full_queries} + if "holo" in search_databases: + alignment_details["holo"] = score.finalize_alignment_artifacts(workspace) + _finish_stage( + state_path, + report, + "alignments", + alignment_details, + ) + full_query_sets = { + name: set(map(str, values)) + for name, values in report["alignments"]["full_queries"].items() + } + holo_repair_queries = set( + map(str, report["alignment_repair_queries"].get("holo", [])) + ) + + completed = set(report["completed_stages"]) + if "scores" not in completed: + score_details: dict[str, Any] = {} + if "holo" in search_databases: + score_details["ligand"] = repair_holo_scores( + workspace, + base_data_dir=base, + affected=scoring_affected, + full_alignment_queries=full_query_sets["holo"], + targeted_alignment_queries=holo_repair_queries.difference( + scoring_affected + ), + scorer_cfg=cfg.scorer, + scratch_dir=scratch_dir / "holo-score-repair", + threads=threads, + memory_limit=memory_limit, + score_batch_size=int(cfg.flow.make_batch_scores_batch_size), + ligand_batch_size=int(cfg.flow.make_ligand_3d_scores_batch_size), + ) + score_details["interface"] = ( + repair_interface_scores( + workspace, + affected=scoring_affected, + full_alignment_queries=holo_repair_queries, + scratch_dir=scratch_dir / "interface-score-repair", + threads=threads, + memory_limit=memory_limit, + ) + if _entries_with_interfaces( + base, workspace, scoring_affected | holo_repair_queries + ) + else {"reused_base": True} + ) + if "apo" in search_databases: + score_details["apo"] = repair_apo_scores( + workspace, + affected=scoring_affected, + full_alignment_queries=set( + map(str, report["alignment_repair_queries"]["apo"]) + ), + scorer_cfg=cfg.scorer, + scratch_dir=scratch_dir / "apo-score-repair", + threads=threads, + memory_limit=memory_limit, + ) + if "pred" in search_databases: + score_details["pred"] = repair_non_holo_scores( + workspace, + search_db="pred", + affected=scoring_affected, + full_alignment_queries=full_query_sets["pred"], + scorer_cfg=cfg.scorer, + scratch_dir=scratch_dir / "pred-score-repair", + threads=threads, + memory_limit=memory_limit, + ) + if "holo" in search_databases: + score_details["ligand_export"] = _isolated_ligand_score_export( + workspace, + scratch_dir=scratch_dir / "ligand-score-export", + threads=threads, + memory_limit=memory_limit, + ) + _finish_stage( + state_path, + report, + "scores", + score_details, + ) + + completed = set(report["completed_stages"]) + if "ligand_chemistry" not in completed: + if _ligand_chemistry_unchanged(base, workspace, scoring_affected): + chemistry = {"reused_base": True} + else: + chemistry = refresh_ligand_chemistry( + workspace, + cfg=cfg, + scratch_dir=scratch_dir / "ligand-chemistry", + threads=threads, + ) + _finish_stage(state_path, report, "ligand_chemistry", chemistry) + if report["ligand_chemistry"].get("reused_base"): + for name in ( + "ligands_per_smiles.parquet", + get_similarity_scores.MHFP6_FINGERPRINT_FILE, + "ligand_similarity_annotations.parquet", + ): + source = base / "fingerprints" / name + destination = workspace / "fingerprints" / name + if source.is_file() and not destination.is_file(): + link_or_copy_file(source, destination) + + completed = set(report["completed_stages"]) + if "cluster_assignments" not in completed: + staged = workspace / "index/.staging/weekly_clusters" + staged.mkdir(parents=True, exist_ok=True) + ligand_path = staged / "ligand.parquet" + interface_path = staged / "interface.parquet" + extend_ligand_clusters( + base=base, data_dir=workspace, affected=scoring_affected + ).to_parquet(ligand_path, index=False) + if (workspace / "index/interface_annotation_table.parquet").is_file(): + extend_interface_clusters( + base=base, data_dir=workspace, affected=scoring_affected + ).to_parquet(interface_path, index=False) + _finish_stage( + state_path, + report, + "cluster_assignments", + {"ligand": str(ligand_path), "interface": str(interface_path)}, + ) + + if "final_tables" not in set(report["completed_stages"]): + report["status"] = "finalizing" + write_json_atomic(state_path, report) + staged = report["cluster_assignments"] + interface_path = Path(staged["interface"]) + has_interfaces = ( + workspace / "index/interface_annotation_table.parquet" + ).is_file() + if has_interfaces and not interface_path.is_file(): + raise FileNotFoundError(interface_path) + tasks.finalize_index( + data_dir=workspace, + weekly_ligand_clusters=Path(staged["ligand"]), + weekly_interface_clusters=interface_path if has_interfaces else None, + ) + _rebase_reused_scoring_artifacts(workspace, report) + marker_path = workspace / "index" / "collation.json" + marker = json.loads(marker_path.read_text()) + if marker.get("status") != "complete": + raise ValueError("final table assembly did not complete the update marker") + _finish_stage( + state_path, + report, + "final_tables", + {"collation": str(marker_path)}, + ) + return report + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("plan_dir", type=Path) + parser.add_argument("workspace", type=Path) + parser.add_argument("--validation-root", type=Path, required=True) + parser.add_argument("--config", type=Path, required=True) + parser.add_argument("--scratch-dir", type=Path, required=True) + parser.add_argument("--threads", type=int, default=8) + parser.add_argument("--memory-limit", default="32GB") + parser.add_argument("--search-batch-size", type=int, default=5_000) + args = parser.parse_args() + report = apply_release_update( + args.plan_dir, + args.workspace, + validation_root=args.validation_root, + config_path=args.config, + scratch_dir=args.scratch_dir, + threads=args.threads, + memory_limit=args.memory_limit, + search_batch_size=args.search_batch_size, + ) + print(json.dumps(report, indent=2, sort_keys=True)) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/updates.py b/src/plinder/data/pipeline/updates.py new file mode 100644 index 000000000..9982b0a1f --- /dev/null +++ b/src/plinder/data/pipeline/updates.py @@ -0,0 +1,384 @@ +# Copyright (c) 2026, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Plan entry updates from a local NextGen snapshot and PDB obsolete.dat.""" + +from __future__ import annotations + +import argparse +import gzip +import json +from collections import Counter +from concurrent.futures import ThreadPoolExecutor +from pathlib import Path +from typing import Any, Collection + +import pandas as pd + +from plinder.core.utils.files import file_sha256 +from plinder.data.pipeline.ingest import load_manifest, normalize_pdb_id + +REVISION_COLUMNS = ["source_mmcif_major_revision", "source_mmcif_minor_revision"] +SNAPSHOT_COLUMNS = ["entry_pdb_id", "last_modified", *REVISION_COLUMNS, "error"] + + +def read_obsolete(path: Path) -> dict[str, list[str]]: + """Read obsolete IDs and all their successors; successors are not aliases.""" + replacements: dict[str, set[str]] = {} + for number, line in enumerate(path.read_text().splitlines(), 1): + fields = line.split() + if not fields or fields[0] != "OBSLTE": + continue + if len(fields) < 3: + raise ValueError(f"incomplete OBSLTE record at {path}:{number}") + pdb_id = normalize_pdb_id(fields[2]) + replacements.setdefault(pdb_id, set()).update( + normalize_pdb_id(value) for value in fields[3:] + ) + return {key: sorted(values) for key, values in sorted(replacements.items())} + + +def _holdings(path: Path) -> dict[str, Any]: + with gzip.open(path, "rt") as handle: + contents = json.load(handle) + return { + normalize_pdb_id(key.removeprefix("pdb_0000")): value + for key, value in contents.items() + } + + +def _read_revision(path: Path) -> tuple[int, int]: + from plinder.data.annotations.cif_utils import ( + get_mmcif_revision, + read_mmcif_container, + ) + + return get_mmcif_revision(read_mmcif_container(path)) + + +def read_snapshot( + nextgen_root: Path, + *, + threads: int = 8, + previous_snapshot: Path | None = None, + pdb_ids: Collection[str] | None = None, +) -> pd.DataFrame: + """Read revisions, reusing a prior inventory for unchanged holdings timestamps. + + ``nextgen_root`` contains ``holdings/`` and ``data/entries/divided/``. + The first comparison reads the CIFs to establish their revisions. A saved + inventory is only a read cache: it never proves an update was applied. + """ + if threads < 1: + raise ValueError("threads must be positive") + root = nextgen_root.resolve(strict=True) + files = _holdings(root / "holdings/current_file_holdings.json.gz") + modified = _holdings( + root / "holdings/released_structures_last_modified_dates.json.gz" + ) + selected = ( + {normalize_pdb_id(value) for value in pdb_ids} if pdb_ids is not None else None + ) + current = sorted( + key + for key, value in files.items() + if value.get("mmcif") and (selected is None or key in selected) + ) + cached = {} + if previous_snapshot is not None: + cache = pd.read_parquet(previous_snapshot, columns=SNAPSHOT_COLUMNS) + cached = cache.set_index("entry_pdb_id", verify_integrity=True).to_dict( + orient="index" + ) + + def read(pdb_id: str) -> dict[str, Any]: + timestamp = modified.get(pdb_id) + previous = cached.get(pdb_id) + if ( + previous is not None + and timestamp is not None + and previous["last_modified"] == timestamp + and pd.isna(previous["error"]) + and all(pd.notna(previous[column]) for column in REVISION_COLUMNS) + ): + return {"entry_pdb_id": pdb_id, **previous} + row: dict[str, Any] = dict.fromkeys(SNAPSHOT_COLUMNS) + row.update(entry_pdb_id=pdb_id, last_modified=timestamp) + path = ( + root + / "data/entries/divided" + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + try: + major, minor = _read_revision(path) + row.update(zip(REVISION_COLUMNS, (major, minor))) + except Exception as exc: + row["error"] = f"{type(exc).__name__}: {exc}" + return row + + with ThreadPoolExecutor(max_workers=threads) as executor: + rows = list(executor.map(read, current)) + return pd.DataFrame(rows, columns=SNAPSHOT_COLUMNS).astype( + {column: "Int64" for column in REVISION_COLUMNS} + ) + + +def compare_entries( + sources: pd.DataFrame, + snapshot: pd.DataFrame, + obsolete: dict[str, list[str]], +) -> pd.DataFrame: + """Classify each entry without treating unexplained absences as removals.""" + old = sources.set_index("entry_pdb_id", verify_integrity=True)[ + REVISION_COLUMNS + ].T.to_dict("list") + new = snapshot.set_index("entry_pdb_id", verify_integrity=True).to_dict("index") + rows = [] + for pdb_id in sorted(old.keys() | new.keys()): + before = old.get(pdb_id) + current = new.get(pdb_id) + after = [current[column] for column in REVISION_COLUMNS] if current else None + error = current["error"] if current else None + reason = "" + if pdb_id in obsolete and after is not None: + action, reason = "blocked", "entry is both current and obsolete" + elif pdb_id in obsolete: + action = "obsolete" + elif after is None: + action, reason = "blocked", "absent from holdings but not in obsolete.dat" + elif pd.notna(error): + action, reason = "blocked", str(error) + elif any(pd.isna(value) for value in (*(before or ()), *after)): + action, reason = "blocked", "missing source revision" + elif before is None: + action = "added" + elif after < before: + action, reason = "blocked", "snapshot revision is older than the release" + elif after > before: + action = "revised" + else: + action = "unchanged" + rows.append( + { + "pdb_id": pdb_id, + "action": action, + "reason": reason, + "previous_major_revision": before[0] if before else None, + "previous_minor_revision": before[1] if before else None, + "current_major_revision": after[0] if after else None, + "current_minor_revision": after[1] if after else None, + "replacement_pdb_ids": obsolete.get(pdb_id, []), + } + ) + columns = [ + "pdb_id", + "action", + "reason", + "previous_major_revision", + "previous_minor_revision", + "current_major_revision", + "current_minor_revision", + "replacement_pdb_ids", + ] + return pd.DataFrame(rows, columns=columns).astype( + {column: "Int64" for column in columns if column.endswith("_revision")} + ) + + +def _signature(path: Path) -> dict[str, str]: + return { + "path": str(path.resolve()), + "sha256": file_sha256(path), + } + + +def load_update_plan(plan_dir: Path) -> tuple[dict[str, Any], pd.DataFrame]: + """Read a ready plan and verify that its sources and reports still match.""" + plan = json.loads((plan_dir / "plan.json").read_text()) + if plan["status"] != "ready": + raise ValueError("entry updates require a ready plan with changes") + for source in plan["inputs"].values(): + if _signature(Path(source["path"])) != source: + raise ValueError(f"update source changed after planning: {source['path']}") + for name in ("entries.parquet", "snapshot.parquet"): + if plan.get("reports", {}).get(name) != _signature(plan_dir / name)["sha256"]: + raise ValueError( + f"update report changed or lacks a signature; regenerate the plan: {name}" + ) + return plan, pd.read_parquet(plan_dir / "entries.parquet") + + +def plan_update( + data_dir: Path, + *, + nextgen_root: Path, + obsolete_path: Path, + output_dir: Path, + threads: int = 8, + previous_snapshot: Path | None = None, + pdb_ids: Collection[str] | None = None, + refresh_pdb_ids: Collection[str] | None = None, +) -> dict[str, Any]: + """Write an update report and work lists into a new, separate directory. + + Nothing is applied to the release. Blocked plans are review reports, not + executable work lists. A partial ``pdb_ids`` scope is useful for testing; + omit it for a complete release comparison. Coordinate revisions determine + changes unless ``refresh_pdb_ids`` explicitly requests re-annotation of + unchanged entries against the same source revision. + """ + data_dir = data_dir.resolve(strict=True) + nextgen_root = nextgen_root.resolve(strict=True) + obsolete_path = obsolete_path.resolve(strict=True) + output_dir = output_dir.resolve() + if output_dir == data_dir or data_dir in output_dir.parents: + raise ValueError("write the update plan outside the existing release") + if output_dir.exists(): + raise FileExistsError(output_dir) + sources_path = data_dir / "index/entry_sources.parquet" + inputs = { + "entry_sources": sources_path, + "obsolete": obsolete_path, + "holdings": nextgen_root / "holdings/current_file_holdings.json.gz", + "modified": nextgen_root + / "holdings/released_structures_last_modified_dates.json.gz", + } + signatures = {name: _signature(path) for name, path in inputs.items()} + sources = pd.read_parquet(sources_path, columns=["entry_pdb_id", *REVISION_COLUMNS]) + scope = ( + sorted({normalize_pdb_id(value) for value in pdb_ids}) + if pdb_ids is not None + else None + ) + if scope is not None: + sources = sources.loc[sources.entry_pdb_id.isin(scope)] + snapshot = read_snapshot( + nextgen_root, + threads=threads, + previous_snapshot=previous_snapshot, + pdb_ids=scope, + ) + entries = compare_entries(sources, snapshot, read_obsolete(obsolete_path)) + refresh = {normalize_pdb_id(value) for value in refresh_pdb_ids or ()} + missing_refresh = refresh.difference(entries.pdb_id) + if missing_refresh: + raise ValueError( + f"refresh PDB IDs are outside the update scope: {sorted(missing_refresh)}" + ) + unavailable_refresh = refresh.intersection( + entries.loc[entries.action != "unchanged", "pdb_id"] + ) + if unavailable_refresh: + raise ValueError( + f"refresh PDB IDs must be unchanged entries: {sorted(unavailable_refresh)}" + ) + entries.loc[entries.pdb_id.isin(refresh), ["action", "reason"]] = [ + "revised", + "annotation refresh", + ] + counts = dict(sorted(Counter(entries.action).items())) + changed = bool(entries.action.isin(["added", "revised", "obsolete"]).any()) + status = ( + "blocked" if counts.get("blocked") else "ready" if changed else "no_changes" + ) + plan: dict[str, Any] = { + "status": status, + "data_dir": str(data_dir), + "nextgen_root": str(nextgen_root), + "scope": scope, + "refresh_pdb_ids": sorted(refresh), + "inputs": signatures, + "counts": counts, + "work": { + "ingest": "ingest.txt", + "remove": "remove.txt", + "invalidate_queries_and_targets": "invalidate.txt", + "searches": [ + {"queries": "ingest.txt", "targets": "active.txt"}, + {"queries": "unchanged.txt", "targets": "ingest.txt"}, + ], + "refresh": [ + "entry tables and canonical ligand archives", + "protein clusters, search databases, and representative membership", + "ligand fingerprints, chemical similarities, CCD matches, and MMP pairs", + "ligand-pocket, PLI, SuCOS, interface, and linked-apo scores", + "set covers, cluster summaries, apo links, and final release tables", + ] + if changed + else [], + }, + "notes": [ + "Do not apply a blocked plan; resolve its source errors first.", + "Remove stale rows on both query and target sides before replacing scores.", + "Search directions are candidate work, not a complete search-cache repair plan: " + "changed representatives and capped hit lists can require full-query searches.", + "Recompute covers globally; their representatives and labels can change.", + "This plan compares PDB coordinate revisions and explicitly refreshed " + "entries; other annotation changes are not detected automatically.", + ], + } + # Check small catalogues again in case a source changed during revision reads. + if signatures != {name: _signature(path) for name, path in inputs.items()}: + raise RuntimeError( + "source catalogues changed while planning; use a fixed snapshot" + ) + output_dir.mkdir(parents=True) + snapshot.to_parquet(output_dir / "snapshot.parquet", index=False) + entries.to_parquet(output_dir / "entries.parquet", index=False) + entries.to_csv(output_dir / "entries.tsv", sep="\t", index=False) + plan["reports"] = { + name: _signature(output_dir / name)["sha256"] + for name in ("snapshot.parquet", "entries.parquet") + } + if status != "blocked": + for name, actions in { + "ingest": ["added", "revised"], + "remove": ["obsolete"], + "invalidate": ["revised", "obsolete"], + "unchanged": ["unchanged"], + "active": ["added", "revised", "unchanged"], + }.items(): + ids = entries.loc[entries.action.isin(actions), "pdb_id"] + (output_dir / f"{name}.txt").write_text( + "".join(f"{value}\n" for value in ids) + ) + # Written last so an interrupted report is not mistaken for a finished plan. + (output_dir / "plan.json").write_text( + json.dumps(plan, indent=2, sort_keys=True) + "\n" + ) + return plan + + +def main() -> None: + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("data_dir", type=Path) + parser.add_argument("output_dir", type=Path) + parser.add_argument("--nextgen-root", type=Path, required=True) + parser.add_argument("--obsolete", type=Path, required=True) + parser.add_argument("--previous-snapshot", type=Path) + parser.add_argument("--pdb-manifest", type=Path) + parser.add_argument("--refresh-pdb-manifest", type=Path) + parser.add_argument("--threads", type=int, default=8) + args = parser.parse_args() + plan = plan_update( + args.data_dir, + nextgen_root=args.nextgen_root, + obsolete_path=args.obsolete, + output_dir=args.output_dir, + threads=args.threads, + previous_snapshot=args.previous_snapshot, + pdb_ids=load_manifest(args.pdb_manifest) if args.pdb_manifest else None, + refresh_pdb_ids=( + load_manifest(args.refresh_pdb_manifest) + if args.refresh_pdb_manifest + else None + ), + ) + print(json.dumps(plan, indent=2, sort_keys=True)) + if plan["status"] == "blocked": + raise SystemExit(1) + + +if __name__ == "__main__": + main() diff --git a/src/plinder/data/pipeline/utils.py b/src/plinder/data/pipeline/utils.py index 184c1d265..bcaa17988 100644 --- a/src/plinder/data/pipeline/utils.py +++ b/src/plinder/data/pipeline/utils.py @@ -2,162 +2,34 @@ # Distributed under the terms of the Apache License 2.0 from __future__ import annotations -import multiprocessing -import shutil from functools import wraps from hashlib import md5 -from itertools import repeat from json import dumps, load -from os import listdir from pathlib import Path from time import time -from typing import TYPE_CHECKING, Any, Callable, Dict, Literal, Optional, TypeVar -from zipfile import ZIP_DEFLATED, ZipFile +from typing import TYPE_CHECKING, Any, Callable, Optional, TypeVar import pandas as pd -from omegaconf import DictConfig - -from plinder.core.scores import query_clusters -from plinder.core.structure import smallmols_similarity +import pyarrow as pa +import pyarrow.parquet as pq +from omegaconf import DictConfig, OmegaConf + +from plinder.core.scores.metrics import ( + CHEMICAL_CLUSTER_SUMMARY_COLUMNS, + CHEMICAL_CLUSTER_SUMMARY_THRESHOLD, + is_chemical_cluster_metric, +) from plinder.core.utils import schemas from plinder.core.utils.log import setup_logger -from plinder.core.utils.unpack import expand_config_context -from plinder.data.utils.annotations.aggregate_annotations import Entry if TYPE_CHECKING: - from plinder.data.utils.annotations.get_similarity_scores import Scorer + from plinder.data.annotations.get_similarity_scores import Scorer LOG = setup_logger(__name__) T = TypeVar("T") -def timeit(func: Callable[..., T]) -> Callable[..., T]: - """ - Simple function timer decorator - """ - - @wraps(func) - def wrapped(*args: Any, **kwargs: Any) -> Any: - name = func.__name__ - mod = func.__module__ - log = setup_logger(".".join([mod, name])) - ts = time() - result = None - try: - result = func(*args, **kwargs) - log.info(f"runtime succeeded: {time() - ts:>9.2f}s") - except Exception as e: - log.error(f"runtime failed: {time() - ts:>9.2f}s") - log.error(f"{name} failed with: {repr(e)}") - raise - return result - - return wrapped - - -def entry_exists(*, entry_dir: Path, pdb_id: str) -> bool: - """ - Check if the entry JSON file exists. - - Parameters - ---------- - entry_dir : Path - the directory containing entries - pdb_id : str - the PDB ID - """ - two_char_code = pdb_id[-3:-1] - output = entry_dir / two_char_code / (pdb_id + ".json") - output.parent.mkdir(exist_ok=True, parents=True) - return output.is_file() - - -@timeit -def load_entries( - *, - data_dir: Path, - pdb_ids: list[str], - clear_non_pocket_residues: bool = True, - load_for_scoring: bool = True, - max_protein_chains: int = 5, - max_ligand_chains: int = 5, -) -> Dict[str, "Entry"]: - """ - Load entries from the entries dir into a dict - """ - from plinder.data.utils.annotations.aggregate_annotations import Entry - - reduced = {} - entry_dir = data_dir / "raw_entries" - LOG.info(f"attempting to load {len(pdb_ids)} entries") - for pdb_id in pdb_ids: - try: - reduced[pdb_id] = Entry.from_json( - entry_dir / pdb_id[-3:-1] / (pdb_id + ".json"), - clear_non_pocket_residues=clear_non_pocket_residues, - load_for_scoring=load_for_scoring, - max_protein_chains=max_protein_chains, - max_ligand_chains=max_ligand_chains, - ) - except Exception as e: - LOG.error(f"pdb_id={pdb_id} failed with {repr(e)}") - LOG.info(f"loaded {len(reduced)} entries from jsons") - return reduced - - -@timeit -def load_entries_from_zips( - *, - data_dir: Path, - two_char_codes: Optional[list[str]] = None, - pdb_ids: Optional[list[str]] = None, - load_for_scoring: bool = False, -) -> Dict[str, "Entry"]: - """ - Load entries from the qc zips into a dict - """ - from plinder.data.utils.annotations.aggregate_annotations import Entry - - per_zip: dict[str, list[str]] | None = None - entry_msg = "all" - if pdb_ids is not None: - zip_paths_set = set() - per_zip = {} - for pdb_id in pdb_ids: - code = pdb_id[-3:-1] - zip_paths_set.add(data_dir / "entries" / f"{code}.zip") - per_zip.setdefault(code, []) - per_zip[code].append(f"{pdb_id}.json") - entry_msg = str(sum((len(pz) for pz in per_zip.values()))) - zip_paths = list(zip_paths_set) - elif two_char_codes is not None: - zip_paths = [data_dir / "entries" / f"{code}.zip" for code in two_char_codes] - else: - zip_paths = list((data_dir / "entries").glob("*")) - reduced = {} - LOG.info(f"attempting to load {entry_msg} entries from {len(zip_paths)} zips") - for zip_path in zip_paths: - if not zip_path.is_file(): - LOG.error(f"no archive {zip_path}, did you run structure_qc?") - continue - with ZipFile(zip_path) as archive: - names = archive.namelist() - if per_zip is not None: - names = per_zip[zip_path.stem] - for name in names: - try: - with archive.open(name) as obj: - pdb_id = name.replace(".json", "") - reduced[pdb_id] = Entry.model_validate_json(obj.read()).prune( - load_for_scoring=load_for_scoring, - ) - except Exception as e: - LOG.error(f"failed to read name={name} failed with {repr(e)}") - LOG.info(f"loaded {len(reduced)} entries from zips") - return reduced - - def get_db_sources( *, data_dir: Path, sub_databases: list[str] | None = None ) -> dict[str, Path]: @@ -167,9 +39,15 @@ def get_db_sources( if "holo" in sub_databases or not len(sub_databases): dbs["holo_foldseek"] = data_dir / "dbs" / "foldseek" / "foldseek" dbs["holo_mmseqs"] = data_dir / "dbs" / "mmseqs" / "mmseqs" + if "monomer" in sub_databases: + dbs["monomer_foldseek"] = data_dir / "dbs" / "foldseek" / "foldseek" + dbs["monomer_mmseqs"] = data_dir / "dbs" / "mmseqs" / "mmseqs" if "apo" in sub_databases or not len(sub_databases): dbs["apo_foldseek"] = data_dir / "dbs" / "foldseek" / "foldseek" dbs["apo_mmseqs"] = data_dir / "dbs" / "mmseqs" / "mmseqs" + if "interface_apo" in sub_databases: + dbs["interface_apo_foldseek"] = data_dir / "dbs" / "foldseek" / "foldseek" + dbs["interface_apo_mmseqs"] = data_dir / "dbs" / "mmseqs" / "mmseqs" if "pred" in sub_databases or not len(sub_databases): dbs["pred_foldseek"] = data_dir / "dbs" / "pred_foldseek" / "foldseek" dbs["pred_mmseqs"] = data_dir / "dbs" / "pred_mmseqs" / "mmseqs" @@ -182,8 +60,25 @@ def get_scorer( pdb_ids: list[str], scorer_cfg: DictConfig, load_entries: bool, + scratch_dir: Path, + foldseek_cfg: DictConfig | None = None, + mmseqs_cfg: DictConfig | None = None, ) -> tuple["Scorer", list[str], Path]: - from plinder.data.utils.annotations.get_similarity_scores import Scorer + from plinder.data.annotations.get_similarity_scores import Scorer + from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + + foldseek_config = ( + OmegaConf.to_object(foldseek_cfg) + if foldseek_cfg is not None + else FoldseekConfig() + ) + mmseqs_config = ( + OmegaConf.to_object(mmseqs_cfg) if mmseqs_cfg is not None else MMSeqsConfig() + ) + if not isinstance(foldseek_config, FoldseekConfig): + raise TypeError("foldseek configuration did not resolve to FoldseekConfig") + if not isinstance(mmseqs_config, MMSeqsConfig): + raise TypeError("mmseqs configuration did not resolve to MMSeqsConfig") # need holo to db to compare against independently of what to score sub_dbs = list(set(scorer_cfg.sub_databases).union(["holo"])) @@ -193,43 +88,52 @@ def get_scorer( ) hashed_contents = hash_contents(pdb_ids) if load_entries: - entries = load_entries_from_zips( - pdb_ids=None, # explicitly set to None to load all entries - data_dir=data_dir, - load_for_scoring=True, - ) - # TODO: bug where scatter_make_scorers uses raw ingest files - # instead of available entries from zips but Scorer - # assumes all entries are present - entry_ids = list(set(entries.keys()).intersection(pdb_ids)) + from plinder.core.scores.entries import load_entry_views + + entries = load_entry_views(pdb_ids=pdb_ids, data_dir=data_dir) + entry_ids = sorted(entries) else: entries = {} entry_ids = pdb_ids scores_dir = data_dir / "scores" sub_db_dir = data_dir / "dbs" / "subdbs" - batch_db_dir = data_dir / "dbs" / "subdbs" / "batch_dbs" / hashed_contents + batch_db_dir = scratch_dir / hashed_contents batch_db_dir.mkdir(exist_ok=True, parents=True) - return Scorer( - entries=entries, - source_to_full_db_file=db_sources, - db_dir=sub_db_dir, - scores_dir=scores_dir, - minimum_threshold=scorer_cfg.minimum_threshold, - ), entry_ids, batch_db_dir + return ( + Scorer( + entries=entries, + source_to_full_db_file=db_sources, + db_dir=sub_db_dir, + scores_dir=scores_dir, + alignment_chain_lookup=data_dir / "index/alignment_chain_lookup.parquet", + minimum_threshold=scorer_cfg.minimum_threshold, + minimum_thresholds=dict(scorer_cfg.minimum_thresholds), + max_query_protein_chains=scorer_cfg.max_query_protein_chains, + max_query_proper_ligand_chains=(scorer_cfg.max_query_proper_ligand_chains), + foldseek_config=foldseek_config, + mmseqs_config=mmseqs_config, + ), + entry_ids, + batch_db_dir, + ) def save_ligand_batch( *, - entries: dict[str, "Entry"], + data_dir: Path, + annotation: pd.DataFrame, output_path: Path, ) -> None: - dfs = [] - for entry in entries.values(): - df = smallmols_similarity.load_ligands_from_entry(entry=entry) - if df is not None: - dfs.append(df) - LOG.info(f"save_ligand_batch: {len(dfs)} entries have usable ligands") - df = pd.concat(dfs).drop_duplicates().reset_index(drop=True) + from plinder.data.annotations.get_similarity_scores import ( + annotate_ligand_3d_score_ability, + load_ligands_from_index, + ) + + df = load_ligands_from_index(annotation=annotation) + df = annotate_ligand_3d_score_ability(df, data_dir=data_dir) + LOG.info( + f"save_ligand_batch: collected ligands from {df['pdb_id'].nunique()} entries" + ) for col in df.columns: nunique = df[col].nunique() LOG.info(f"save_ligand_batch: unique {col}={nunique}") @@ -254,89 +158,6 @@ def hash_contents(contents: list[str]) -> str: return md5(dumps(sorted(contents)).encode("utf8")).hexdigest() -def get_local_contents( - *, - data_dir: Path, - two_char_codes: Optional[list[str]] = None, - pdb_ids: Optional[list[str]] = None, - as_four_char_ids: bool = False, -) -> list[str]: - """ - Starting from a root directory, assume subdirectories - of two character codes each containing subdirectories - of individual files. The as_ids kludge is intended to - support both fully qualified PDB (pdb_0000{pdb_id}) - and short PDB ({pdb_id}) - - Parameters - ---------- - data_dir : Path - directory containing two character code directories - two_char_codes : list[str], default=None - subset of two character codes - pdb_ids : list[str], default=None - subset of pdb IDs (overrides two_char_codes) - as_four_char_ids : bool, default=False - if True, return 4 character codes instead of nested - subdirectories - - Returns - ------- - contents : list[str] - list of directory-derived metadata contents - """ - kind, values = expand_config_context( - pdb_ids=pdb_ids, - two_char_codes=two_char_codes, - ) - if kind == "pdb_ids": - return ( - values if as_four_char_ids else [f"pdb_0000{pdb_id}" for pdb_id in values] - ) - codes = ( - values - if kind == "two_char_codes" and len(values) - else listdir(data_dir.as_posix()) - ) - contents = [] - for code in codes: - contents.extend(listdir((data_dir / code).as_posix())) - if as_four_char_ids: - return sorted([c[-4:] for c in contents]) - return sorted(contents) - - -def partition_batch_scores(*, partition_dir: Path, scores_dir: Path) -> None: - """ - Consolidate individual pdb ID similarity scores parquet - files into a pre-partitioned dataset by similarity metric - and metric value. This partitioned dataset needs to be further - consolidated in a join step elsewhere. - - Parameters - ---------- - partition_dir : Path - destination directory for consolidated scores - scores_dir : Path - source directory for fragmented scores - """ - # collect the fragmented parquets - dfs = [] - for pqt in scores_dir.glob("*.parquet"): - df = pd.read_parquet(pqt) - if not df.empty: - dfs.append(df) - if len(dfs): - df = pd.concat(dfs).reset_index(drop=True) - df.to_parquet( - partition_dir, - partition_cols=["metric", "similarity"], - index=False, - max_partitions=3939, - schema=schemas.PROTEIN_SIMILARITY_SCHEMA, - ) - - def get_pdb_ids_in_scoring_dataset(*, data_dir: Path) -> dict[str, list[str]]: """ Get all the pdb IDs that are present in the raw scoring dataset @@ -350,34 +171,23 @@ def get_pdb_ids_in_scoring_dataset(*, data_dir: Path) -> dict[str, list[str]]: dbs = data_dir / "dbs" / "subdbs" for search_db in ["holo", "apo", "pred"]: found[search_db] = [ - path.stem for path in (dbs / f"search_db={search_db}").glob("*parquet") + path.stem + for path in (dbs / f"search_db={search_db}").glob("*parquet") + if not path.name.endswith(".tmp.parquet") ] return found -def get_alns( - *, data_dir: Path, mapped: bool = False -) -> dict[str, dict[str, list[str]]]: - """ - Get all the pdb IDs that are present in the raw alignment dataset - - Parameters - ---------- - data_dir : Path - the root plinder dir - """ - sub = "mapped_aln" if mapped else "aln" - found: dict[str, dict[str, list[str]]] = {} - dbs = data_dir / "dbs" / "subdbs" - for search_db in ["holo", "apo", "pred"]: - found.setdefault(search_db, {}) - for aln_type in ["foldseek", "mmseqs"]: - found[search_db].setdefault(aln_type, []) - found[search_db][aln_type] = [ - path.stem - for path in (dbs / f"{search_db}_{aln_type}/{sub}/").glob("*parquet") - ] - return found +def _mapped_alignment_file_is_current(path: Path, *, alignment_type: str) -> bool: + """Treat corrupt and pre-compact mapped files as incomplete cache entries.""" + try: + columns = set(pq.read_schema(path).names) + except (OSError, ValueError) as exc: + LOG.warning(f"ignoring unreadable mapped alignment {path}: {exc}") + return False + return schemas.mapped_alignment_schema_is_current( + columns, alignment_type=alignment_type + ) def should_run_stage(stage: str, run: list[str], skip: list[str]) -> bool: @@ -400,15 +210,7 @@ def should_run_stage(stage: str, run: list[str], skip: list[str]) -> bool: run : bool whether or not to run the function """ - if len(run): - if stage in run and stage not in skip: - return True - return False - elif len(skip): - if stage in skip: - return False - return True - return True + return stage not in skip and (not run or stage in run) def ingest_flow_control(func: Callable[..., T]) -> Callable[..., T]: @@ -452,369 +254,751 @@ def inner(pipe: Any, *args: Optional[list[str]], **kwargs: Any) -> Any: return ret else: LOG.info(f"skipping {func.__name__}") + # Keep the scatter/compute/join interface valid for skipped stages. return [[]] return inner -def add_cluster_columns(*, index: pd.DataFrame) -> pd.DataFrame: - """ - Add cluster columns to the annotation table - """ - try: - clusters = query_clusters( - columns=[ - "system_id", - "label", - "threshold", - "metric", - "cluster", - "directed", - ], - filters=[("system_id", "in", set(index["system_id"]))], +def _reciprocal_component_labels( + *, data_dir: Path, entity_type: str, metric: str, threshold: int +) -> pd.Series: + """Read full-graph reciprocal component IDs for one cover threshold.""" + path = ( + data_dir + / f"{entity_type}_clusters/reductions" + / f"metric={metric}/labels/directed=false/threshold={threshold}.parquet" + ) + if not path.is_file(): + raise FileNotFoundError(f"reciprocal component labels are missing: {path}") + node_column = "ligand_id" if entity_type == "ligand" else "system_id" + labels = pd.read_parquet(path, columns=[node_column, "label"]) + labels[node_column] = labels[node_column].astype(str) + if labels[node_column].duplicated().any(): + raise ValueError(f"duplicate nodes in reciprocal component labels: {path}") + return labels.set_index(node_column)["label"] + + +def build_ligand_cluster_table(*, index: pd.DataFrame, data_dir: Path) -> pd.DataFrame: + """Build one queryable cluster-assignment row per ligand.""" + node_column = "ligand_id" + directed_cover_root = data_dir / "ligand_sampling" / "directed_set_cover" + marker_path = data_dir / "index" / "collation.json" + repair_started_ns: int | None = None + if marker_path.is_file(): + with marker_path.open() as handle: + marker = load(handle) + if marker.get("status") == "requires_downstream_repair": + repair_started_ns = marker_path.stat().st_mtime_ns + set_cover_root = data_dir / "ligand_sampling" / "set_cover" + reciprocal_paths = sorted(set_cover_root.glob("metric=*/threshold=*.parquet")) + directed_cover_paths = sorted( + directed_cover_root.glob("metric=*/threshold=*.parquet") + ) + if ( + not reciprocal_paths + and not directed_cover_paths + and repair_started_ns is not None + ): + raise FileNotFoundError( + "targeted collation repair has no rebuilt ligand clusters" + ) + set_cover_keys = { + ( + next( + part.split("=", maxsplit=1)[1] + for part in path.relative_to(set_cover_root).parts + if part.startswith("metric=") + ), + int(path.stem.split("=", maxsplit=1)[1]), + ) + for path in reciprocal_paths + } + directed_cover_keys = { + ( + path.parent.name.split("=", maxsplit=1)[1], + int(path.stem.split("=", maxsplit=1)[1]), + ) + for path in directed_cover_paths + } + invalid_set_cover_metrics = sorted( + metric for metric, _ in set_cover_keys if not is_chemical_cluster_metric(metric) + ) + invalid_directed_metrics = sorted( + metric + for metric, _ in directed_cover_keys + if is_chemical_cluster_metric(metric) + ) + if invalid_set_cover_metrics or invalid_directed_metrics: + raise ValueError( + "invalid ligand set-cover modes: " + f"undirected={invalid_set_cover_metrics}, " + f"directed={invalid_directed_metrics}" + ) + node_ids = pd.Index( + index[node_column].dropna().astype(str).unique(), + name=node_column, + ) + if not reciprocal_paths and not directed_cover_paths: + return pd.DataFrame({node_column: node_ids.to_numpy()}) + proper = index["ligand_is_proper"].fillna(False).astype(bool) + holo = index["system_type"].eq("holo") + expected_score_nodes = set( + index.loc[proper & holo, node_column].dropna().astype(str) + ) + expected_fingerprint_nodes = set( + index.loc[ + proper & index["ligand_smiles_id"].notna(), + node_column, + ] + .dropna() + .astype(str) + ) + artifacts: list[tuple[Path, str, str, bool]] = [] + for path in reciprocal_paths: + relative_parts = path.relative_to(set_cover_root).parts + partitions = { + key: value + for key, value in ( + part.split("=", maxsplit=1) for part in relative_parts[:-1] + ) + } + threshold = int(path.stem.split("=", maxsplit=1)[1]) + metric = partitions["metric"] + artifacts.append( + ( + path, + metric, + f"{metric}__{threshold}__ligand__set_cover", + False, + ) ) - except Exception as e: - LOG.error(f"Could not query clusters: {e}") - return index - if clusters is None: - LOG.error("No clusters found") - return index - clusters = clusters.pivot_table( - values="label", - index="system_id", - columns=["metric", "cluster", "directed", "threshold"], - aggfunc="first", - ) - new_column_names = [] - for metric, cluster, directed, threshold in clusters.columns: - if cluster == "components": - if directed == "True": - d = "strong__component" - else: - d = "weak__component" + for path in directed_cover_paths: + metric = path.parent.name.split("=", maxsplit=1)[1] + threshold = int(path.stem.split("=", maxsplit=1)[1]) + artifacts.append( + ( + path, + metric, + f"{metric}__{threshold}__ligand__directed_set_cover", + True, + ) + ) + LOG.info( + "loading %d published ligand-cluster artifacts for %d ligand IDs", + len(artifacts), + len(node_ids), + ) + cluster_columns: dict[str, Any] = {} + started = time() + for path_index, (path, metric, column, is_directed_cover) in enumerate( + artifacts, start=1 + ): + artifact_threshold = int(path.stem.split("=", maxsplit=1)[1]) + if ( + repair_started_ns is not None + and path.stat().st_mtime_ns <= repair_started_ns + ): + raise ValueError( + "ligand cluster artifact predates the targeted collation " + f"repair: {path}" + ) + columns = [node_column, "label", "centroid_ligand_id"] + if is_directed_cover: + columns.extend(["coverage_count", "coverage_fraction"]) + labels = pd.read_parquet(path, columns=columns) + if labels[node_column].duplicated().any(): + raise ValueError(f"duplicate ligand IDs in cluster artifact: {path}") + labels[node_column] = labels[node_column].astype(str) + observed_nodes = set(labels[node_column]) + expected_nodes = ( + expected_fingerprint_nodes + if is_chemical_cluster_metric(metric) + else expected_score_nodes + ) + if observed_nodes != expected_nodes: + missing = sorted(expected_nodes.difference(observed_nodes)) + extra = sorted(observed_nodes.difference(expected_nodes)) + raise ValueError( + "ligand cluster artifact does not cover the current eligible " + f"ligand universe: {path}; missing={missing[:10]}, " + f"extra={extra[:10]}" + ) + aligned = labels.set_index(node_column)["label"].reindex(node_ids) + cluster_columns[column] = aligned.astype("string[pyarrow]").array + component_lookup = _reciprocal_component_labels( + data_dir=data_dir, + entity_type="ligand", + metric=metric, + threshold=artifact_threshold, + ) + if is_chemical_cluster_metric(metric): + component_nodes = ( + index.set_index(node_column)["ligand_smiles_id"] + .reindex(node_ids) + .astype("Int64") + .astype("string") + ) else: - d = "community" - new_column_names.append(f"{metric}__{threshold}__{d}") - clusters.columns = new_column_names - clusters.reset_index(inplace=True) - return index.merge(clusters, on="system_id", how="left") - - -def add_aggregated_columns(*, index: pd.DataFrame) -> pd.DataFrame: - """ - Add aggregated columns to the annotation table - """ - index = add_cluster_columns(index=index) - if "pli_qcov__100__strong__component" in index.columns: - index["uniqueness"] = ( - index["system_id_no_biounit"] - + "_" - + index["pli_qcov__100__strong__component"] + component_nodes = pd.Series(node_ids, index=node_ids) + components = component_nodes.map(component_lookup) + if components.loc[labels[node_column]].isna().any(): + raise ValueError(f"reciprocal components do not cover {path}") + cluster_columns[ + f"{metric}__{artifact_threshold}__ligand__reciprocal_component" + ] = components.astype("string[pyarrow]").array + summary_column = CHEMICAL_CLUSTER_SUMMARY_COLUMNS.get(metric) + if ( + summary_column is not None + and artifact_threshold == CHEMICAL_CLUSTER_SUMMARY_THRESHOLD + ): + if "entry_pdb_id" not in index.columns: + raise ValueError( + f"the {artifact_threshold}-percent {metric} set cover " + "requires entry_pdb_id" + ) + cluster_column = summary_column + count_column = f"{cluster_column}_num_pdb_ids" + label_by_node = labels.set_index(node_column)["label"] + occurrences = pd.DataFrame( + { + "label": index.loc[proper & holo, node_column] + .astype(str) + .map(label_by_node), + "entry_pdb_id": index.loc[proper & holo, "entry_pdb_id"].astype( + str + ), + } + ).dropna(subset=["label"]) + pdb_counts = occurrences.groupby("label", observed=True)[ + "entry_pdb_id" + ].nunique() + cluster_columns[cluster_column] = aligned.astype("string[pyarrow]").array + cluster_columns[count_column] = ( + aligned.map(pdb_counts).astype("Int32").array + ) + labels["centroid_ligand_id"] = labels["centroid_ligand_id"].astype(str) + labels["is_centroid"] = labels[node_column].eq(labels["centroid_ligand_id"]) + centroid_counts = labels.groupby("label", observed=True)["is_centroid"].sum() + invalid_labels = centroid_counts[centroid_counts.ne(1)].index.tolist() + if invalid_labels: + raise ValueError( + "ligand set cover must have exactly one representative row " + f"per label: {path}; invalid={invalid_labels[:10]}" + ) + centroid_column = f"{column}__is_centroid" + aligned_centroids = labels.set_index(node_column)["is_centroid"].reindex( + node_ids ) - index["biounit_num_ligands"] = index.groupby(["entry_pdb_id", "system_biounit_id"])[ - "system_id" - ].transform("count") - index["biounit_num_unique_ccd_codes"] = index.groupby( - ["entry_pdb_id", "system_biounit_id"] - )["ligand_unique_ccd_code"].transform("nunique") - index["biounit_num_proper_ligands"] = index.groupby( - ["entry_pdb_id", "system_biounit_id"] - )["ligand_is_proper"].transform("sum") - for n in [ - "lipinski", - "cofactor", - "fragment", - "oligo", - "artifact", - "other", - "covalent", - "invalid", - "ion", - ]: - index[f"system_ligand_has_{n}"] = index.groupby("system_id")[ - f"ligand_is_{n}" - ].transform("any") - index["system_protein_chains_total_length"] = index[ - "system_protein_chains_length" - ].apply(sum) - ccd_dict = ( - index.groupby("system_id")["ligand_unique_ccd_code"] - .agg(lambda x: "-".join(sorted(set(x)))) - .to_dict() - ) - index["system_unique_ccd_codes"] = index["system_id"].map(ccd_dict) - ccd_proper_dict = ( - index[index["ligand_is_proper"]] - .groupby("system_id")["ligand_unique_ccd_code"] - .agg(lambda x: "-".join(sorted(set(x)))) - .to_dict() - ) - index["system_proper_unique_ccd_codes"] = index["system_id"].map(ccd_proper_dict) - return index - + cluster_columns[centroid_column] = aligned_centroids.astype("boolean").array + if is_directed_cover: + if labels[["coverage_count", "coverage_fraction"]].isna().any().any(): + raise ValueError( + f"directed ligand cover has missing coverage centrality: {path}" + ) + if ( + labels["coverage_count"].lt(1).any() + or ( + labels["coverage_fraction"].le(0) + | labels["coverage_fraction"].gt(1) + ).any() + ): + raise ValueError( + f"directed ligand cover has invalid coverage centrality: {path}" + ) + coverage_count_column = f"{column}__coverage_count" + coverage_fraction_column = f"{column}__coverage_fraction" + cluster_columns[coverage_count_column] = ( + labels.set_index(node_column)["coverage_count"] + .reindex(node_ids) + .astype("Int32") + .array + ) + cluster_columns[coverage_fraction_column] = ( + labels.set_index(node_column)["coverage_fraction"] + .reindex(node_ids) + .astype("Float32") + .array + ) + if path_index % 10 == 0 or path_index == len(artifacts): + elapsed = time() - started + rate = path_index / elapsed + LOG.info( + "cluster index progress: loaded=%d/%d rate=%.2f/s eta_seconds=%.1f", + path_index, + len(artifacts), + rate, + (len(artifacts) - path_index) / rate, + ) + wide = pd.DataFrame( + {node_column: node_ids.to_numpy(), **cluster_columns}, + copy=False, + ) + LOG.info( + "ligand cluster table complete: rows=%d columns=%d elapsed_seconds=%.1f", + *wide.shape, + time() - started, + ) + return wide + + +def build_interface_cluster_table( + *, index: pd.DataFrame, data_dir: Path +) -> pd.DataFrame: + """Build one queryable cluster-assignment row per protein interface.""" + node_column = "system_id" + directed_cover_root = data_dir / "interface_sampling" / "directed_set_cover" + marker_path = data_dir / "index" / "collation.json" + repair_started_ns: int | None = None + if marker_path.is_file(): + with marker_path.open() as handle: + marker = load(handle) + if marker.get("status") == "requires_downstream_repair": + repair_started_ns = marker_path.stat().st_mtime_ns + directed_cover_paths = sorted( + directed_cover_root.glob("metric=*/threshold=*.parquet") + ) + if not directed_cover_paths: + if repair_started_ns is not None: + raise FileNotFoundError( + "targeted collation repair has no rebuilt interface clusters" + ) + if index[node_column].notna().any(): + raise FileNotFoundError( + "non-empty interface annotation has no published interface clusters" + ) + return pd.DataFrame({node_column: pd.Series(dtype="string")}) -def create_index(*, data_dir: Path, force_update: bool = False) -> pd.DataFrame: - """ - Create the index - """ - index = data_dir / "index" / "annotation_table.parquet" - index.parent.mkdir(exist_ok=True, parents=True) - - if not index.exists() or force_update: - dfs = [] - for i, path in enumerate((data_dir / "qc" / "index").glob("*")): - df = pd.read_parquet(path) - LOG.info(f"{i} {path.name} shape={df.shape}") - if not df.empty: - dfs.append(df) - df = pd.concat(dfs).reset_index(drop=True) - # TODO: remove these kludges after annotations are rerun - key = "ligand_posebusters_internal_energy" - df[key] = df[key].astype(bool) - df.rename( - columns={ - f"{key}_Kinase name": f"{key}_kinase_name" - for key in [ - "ligand_interacting_ligand_chains", - "ligand_neighboring_ligand_chains", - "ligand_protein_chains", - "system_ligand_chains", - "system_pocket", - "system_protein_chains", - ] - }, - inplace=True, + node_ids = pd.Index( + index[node_column].dropna().astype(str).unique(), + name=node_column, + ) + membership_path = data_dir / "index/interface_membership.parquet" + if not membership_path.is_file(): + if len(node_ids): + raise FileNotFoundError( + "interface cluster expansion requires representative membership: " + f"{membership_path}" + ) + membership = pd.DataFrame( + columns=[ + node_column, + "representative_system_id", + "side_1_half_interface_id", + "side_2_half_interface_id", + ] ) - df.to_parquet(index, index=False) - else: - df = pd.read_parquet(index) - old_columns = set(df.columns) - df = add_aggregated_columns(index=df) - update = old_columns != set(df.columns) - if update or force_update: - df.to_parquet(index, index=False) - return df - - -def create_nonredundant_dataset(*, data_dir: Path) -> None: - """ - This is called in make_mmp_index to ensure the existence of the index - and simultaneously generates a non-redundant index for various use - cases. Ultimately this should run as the join step of structure_qc. - """ - if not (data_dir / "index" / "annotation_table.parquet").exists(): - df = create_index(data_dir=data_dir) else: - df = pd.read_parquet(data_dir / "index" / "annotation_table.parquet") - df_nonredundant = df.sort_values("system_biounit_id").drop_duplicates("uniqueness") - df_nonredundant.to_parquet( - data_dir / "index" / "annotation_table_nonredundant.parquet", index=False + membership = pd.read_parquet( + membership_path, + columns=[ + node_column, + "representative_system_id", + "side_1_half_interface_id", + "side_2_half_interface_id", + ], + ) + membership[node_column] = membership[node_column].astype(str) + if membership[node_column].duplicated().any(): + duplicate = membership.loc[ + membership[node_column].duplicated(), node_column + ].iloc[0] + raise ValueError(f"duplicate interface membership for {duplicate}") + membership_ids = set(membership[node_column]) + expected_ids = set(node_ids) + if membership_ids != expected_ids: + missing = sorted(expected_ids.difference(membership_ids)) + extra = sorted(membership_ids.difference(expected_ids)) + raise ValueError( + "interface representative membership does not cover the current " + f"interface universe: missing={missing[:10]}, extra={extra[:10]}" + ) + membership = membership.set_index(node_column).reindex(node_ids) + expected_representatives = set( + membership["representative_system_id"].dropna().astype(str) ) - - -def apo_file_from_link_id( - data_dir: Path, - output_dir: Path, - link_id: str, - force_update: bool = False, -) -> dict[str, str] | None: - from ost import io, mol - - from plinder.data.utils.annotations.save_utils import save_cif_file - - if (output_dir / f"{link_id}.cif").exists() and not force_update: - LOG.info(f"skipping {link_id}.cif as it already exists") - return None - - pdb_id, chain = link_id.split("_") - target_cif = ( - data_dir - / "ingest" - / pdb_id[1:3] - / f"pdb_0000{pdb_id}" - / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" - ) - if not target_cif.exists(): - LOG.info(f"skipping {link_id} as {target_cif} does not exist") - return None - - target_mol, seqres, info = io.LoadMMCIF( - target_cif.as_posix(), - seqres=True, - info=True, - fault_tolerant=True, - ) - target_mol = mol.CreateEntityFromView(target_mol.Select(f"chain='{chain}'"), True) - cif_file = output_dir / f"{pdb_id}_{chain}.cif" - LOG.info(f"saving {link_id} to {cif_file}") - save_cif_file(target_mol, info, cif_file.stem, cif_file) - return None - # chain_to_seqres = {c.name: c.string for c in seqres} - # return chain_to_seqres[chain] - - -def pred_file_from_link_id( - data_dir: Path, - output_dir: Path, - link_id: str, - force_update: bool = False, -) -> None: - from ost import io, mol - - from plinder.data.utils.annotations.save_utils import save_cif_file - - if (output_dir / f"{link_id}.cif").exists() and not force_update: - LOG.info(f"skipping {link_id}.cif as it already exists") - return None - - uniprot_id, chain = link_id.split("_") - target_cif = data_dir / "dbs" / "alphafold" / f"AF-{uniprot_id}-F1-model_v4.cif" - if not target_cif.exists(): - LOG.info(f"skipping {link_id} as {target_cif} does not exist") - return None - - target_mol, seqres, info = io.LoadMMCIF( - target_cif.as_posix(), - seqres=True, - info=True, - fault_tolerant=True, + expected_half_representatives = set( + membership[["side_1_half_interface_id", "side_2_half_interface_id"]].stack() ) - target_mol = mol.CreateEntityFromView(target_mol.Select(f"chain='{chain}'"), True) - cif_file = output_dir / f"{uniprot_id}_{chain}.cif" - LOG.info(f"saving {link_id} to {cif_file}") - save_cif_file(target_mol, info, cif_file.stem, cif_file) - return None - # chain_to_seqres = {c.name: c.string for c in seqres} - # return chain_to_seqres[chain] - - -def pack_linked_structures(data_dir: Path, code: str, structures: bool = True) -> None: - """ - Pack generated linked structures into a zip file for a particular - two character code. - - Parameters - ---------- - data_dir : Path - plinder root dir - code : str - two character code - structures : bool, default=True - if True, make structure archives - """ - (data_dir / "links").mkdir(exist_ok=True, parents=True) - mode: Literal["r", "w"] = "w" if structures else "r" - with ZipFile( - data_dir / "links" / f"{code}.zip", mode, compression=ZIP_DEFLATED - ) as archive: - for search_db in ["apo", "pred"]: - jsons = [] - root = data_dir / "linked_staging" / search_db - system_ids = [ - system_id for system_id in listdir(root) if system_id[1:3] == code - ] - for system_id in system_ids: - link_ids = listdir(f"{root}/{system_id}") - for link_id in link_ids: - link = f"{root}/{system_id}/{link_id}" - try: - with open(f"{link}/scores.json") as f: - jsons.append(load(f)) - except Exception: - pass - if structures: - try: - archive.write( - f"{link}/superposed.cif", - f"{search_db}/{system_id}/{link_id}/superposed.cif", - ) - except Exception: - pass - df = pd.DataFrame(jsons).rename( - columns={"reference": "reference_system_id", "model": "id"} + artifacts: list[tuple[Path, str, int, str]] = [] + for path in directed_cover_paths: + metric = path.parent.name.split("=", maxsplit=1)[1] + threshold = int(path.stem.split("=", maxsplit=1)[1]) + artifacts.append((path, metric, threshold, "directed_set_cover")) + + cluster_columns: dict[str, Any] = {} + started = time() + for path_index, (path, metric, threshold, kind) in enumerate(artifacts, start=1): + if ( + repair_started_ns is not None + and path.stat().st_mtime_ns <= repair_started_ns + ): + raise ValueError( + "interface cluster artifact predates the targeted collation " + f"repair: {path}" ) - df.to_parquet( - data_dir / "links" / f"{search_db}_{code}.parquet", index=False + labels = pd.read_parquet(path, columns=[node_column, "label"]) + if labels[node_column].duplicated().any(): + raise ValueError(f"duplicate interface IDs in cluster artifact: {path}") + labels[node_column] = labels[node_column].astype(str) + observed_nodes = set(labels[node_column]) + expected_artifact_nodes = ( + expected_half_representatives + if metric == "interface_side_qcov" + else expected_representatives + ) + if observed_nodes != expected_artifact_nodes: + missing = sorted(expected_artifact_nodes.difference(observed_nodes)) + extra = sorted(observed_nodes.difference(expected_artifact_nodes)) + raise ValueError( + "interface cluster artifact does not cover the current interface " + f"universe: {path}; missing={missing[:10]}, extra={extra[:10]}" + ) + label_lookup = labels.set_index(node_column)["label"] + component_lookup = _reciprocal_component_labels( + data_dir=data_dir, + entity_type="interface", + metric=metric, + threshold=threshold, + ) + if component_lookup.reindex(labels[node_column]).isna().any(): + raise ValueError(f"reciprocal components do not cover {path}") + if metric == "interface_side_qcov": + for side in (1, 2): + representative_nodes = membership[ + f"side_{side}_half_interface_id" + ].astype(str) + aligned = representative_nodes.map(label_lookup) + column = f"{metric}__{threshold}__chain_{side}_{kind}" + cluster_columns[column] = aligned.astype("string[pyarrow]").array + components = representative_nodes.map(component_lookup) + cluster_columns[ + f"{metric}__{threshold}__chain_{side}_reciprocal_component" + ] = components.astype("string[pyarrow]").array + else: + column = f"{metric}__{threshold}__{kind}" + aligned = ( + membership["representative_system_id"].astype(str).map(label_lookup) + ) + cluster_columns[column] = aligned.astype("string[pyarrow]").array + components = ( + membership["representative_system_id"].astype(str).map(component_lookup) + ) + cluster_columns[f"{metric}__{threshold}__reciprocal_component"] = ( + components.astype("string[pyarrow]").array + ) + if path_index % 10 == 0 or path_index == len(artifacts): + elapsed = time() - started + rate = path_index / elapsed + LOG.info( + "interface cluster index progress: loaded=%d/%d rate=%.2f/s " + "eta_seconds=%.1f", + path_index, + len(artifacts), + rate, + (len(artifacts) - path_index) / rate, ) + wide = pd.DataFrame( + {node_column: node_ids.to_numpy(), **cluster_columns}, + copy=False, + ) + LOG.info( + "interface cluster table complete: rows=%d columns=%d elapsed_seconds=%.1f", + *wide.shape, + time() - started, + ) + return wide -def mp_pack_linked_structures(*, data_dir: Path, structures: bool = True) -> None: - """ - Use a process pool to pack linked structures into two character code archives. - - Parameters - ---------- - data_dir : Path - plinder root dir - """ - with multiprocessing.get_context("spawn").Pool() as pool: - pool.starmap( - pack_linked_structures, - zip(repeat(data_dir), listdir(data_dir / "ingest"), repeat(structures)), +def add_ligand_similarity_columns( + *, index: pd.DataFrame, data_dir: Path +) -> pd.DataFrame: + """Merge unique-SMILES and cofactor annotations into each ligand.""" + annotation_path = ( + data_dir / "fingerprints" / "ligand_similarity_annotations.parquet" + ) + if not annotation_path.is_file(): + raise FileNotFoundError( + f"missing ligand similarity annotations: {annotation_path}" + ) + annotations = pd.read_parquet(annotation_path) + artifact_smiles_column = "ligand_rdkit_canonical_smiles" + index_smiles_column = "ligand_smiles" + if annotations[artifact_smiles_column].duplicated().any(): + raise ValueError("ligand similarity annotations contain duplicate SMILES") + proper_holo = index["ligand_is_proper"].fillna(False).astype(bool) & index[ + "system_type" + ].eq("holo") + expected_smiles = set( + index.loc[proper_holo, index_smiles_column] + .dropna() + .astype(str) + .loc[lambda values: values.ne("")] + ) + observed_smiles = set(annotations[artifact_smiles_column].dropna().astype(str)) + if observed_smiles != expected_smiles: + missing = sorted(expected_smiles.difference(observed_smiles)) + extra = sorted(observed_smiles.difference(expected_smiles)) + raise ValueError( + "ligand similarity annotations do not cover the current proper " + f"holo SMILES universe: missing={missing[:10]}, extra={extra[:10]}" + ) + annotations = annotations.rename( + columns={artifact_smiles_column: index_smiles_column} + ) + replacement_columns = set(annotations.columns).difference({index_smiles_column}) + obsolete_columns = _chemical_cluster_summary_columns() + result = index.drop( + columns=list( + replacement_columns.intersection(index.columns) + | obsolete_columns.intersection(index.columns) ) + ).merge( + annotations, + on=index_smiles_column, + how="left", + validate="many_to_one", + ) + has_smiles = result[index_smiles_column].notna() & result[index_smiles_column].ne( + "" + ) + eligible = has_smiles + if "ligand_is_proper" in result: + eligible &= result["ligand_is_proper"].fillna(False) + if "system_type" in result: + eligible &= result["system_type"].eq("holo") + if result.loc[eligible, "ligand_smiles_id"].isna().any(): + raise ValueError( + "some proper canonical ligand SMILES lack similarity annotations" + ) + for column in replacement_columns: + if pd.api.types.is_bool_dtype(result[column].dtype): + result[column] = result[column].astype("boolean") + result.loc[~eligible, column] = pd.NA + result["ligand_smiles_id"] = result["ligand_smiles_id"].astype("Int32") + if "ligand_is_cofactor_like" in result: + result["ligand_is_cofactor_like"] = result["ligand_is_cofactor_like"].astype( + "boolean" + ) + return result + + +def add_ligand_3d_score_ability_column( + *, index: pd.DataFrame, data_dir: Path +) -> pd.DataFrame: + """Merge occurrence-level canonical-SDF shape-comparability into the index.""" + expected = index["ligand_id"].notna() + if "system_type" in index: + expected &= index["system_type"].eq("holo") + if "ligand_is_proper" in index: + expected &= index["ligand_is_proper"].fillna(False) + comparability_column = "ligand_is_shape_comparable" + if ( + comparability_column in index + and not index.loc[expected, comparability_column].isna().any() + ): + comparabilities = index.loc[ + index["ligand_id"].notna(), ["ligand_id", comparability_column] + ].drop_duplicates() + conflicts = comparabilities.groupby("ligand_id")[comparability_column].nunique() + if (conflicts > 1).any(): + raise ValueError("conflicting shape-comparability annotations for a ligand") + result = index.copy() + result.loc[~expected, comparability_column] = False + result[comparability_column] = result[comparability_column].astype("boolean") + return result + ligand_dataset = data_dir / "ligands" + if not ligand_dataset.is_dir(): + raise FileNotFoundError(f"missing ligand annotation dataset: {ligand_dataset}") + comparabilities = pd.read_parquet( + ligand_dataset, + columns=["ligand_id", "ligand_is_shape_comparable"], + ).drop_duplicates() + conflicts = comparabilities.groupby("ligand_id")[ + "ligand_is_shape_comparable" + ].nunique() + if (conflicts > 1).any(): + raise ValueError("conflicting shape-comparability annotations for a ligand") + comparabilities = comparabilities.drop_duplicates(subset=["ligand_id"]) + result = index.drop(columns=["ligand_is_shape_comparable"], errors="ignore").merge( + comparabilities, + on="ligand_id", + how="left", + validate="many_to_one", + ) + expected = result["ligand_id"].notna() + if "system_type" in result: + expected &= result["system_type"].eq("holo") + if "ligand_is_proper" in result: + expected &= result["ligand_is_proper"].fillna(False) + if result.loc[expected, "ligand_is_shape_comparable"].isna().any(): + raise ValueError( + "some proper holo ligands lack a shape-comparability annotation" + ) + result.loc[~expected, "ligand_is_shape_comparable"] = False + result["ligand_is_shape_comparable"] = result["ligand_is_shape_comparable"].astype( + "boolean" + ) + return result + + +def _chemical_cluster_summary_columns() -> set[str]: + """Return the 90-percent cluster sidecar columns of every chemical metric.""" + return { + name + for column in CHEMICAL_CLUSTER_SUMMARY_COLUMNS.values() + for name in (column, f"{column}_num_pdb_ids") + } + + +def _is_ligand_cluster_column(column: str) -> bool: + """Return whether a column belongs in the ligand-cluster sidecar.""" + return column in _chemical_cluster_summary_columns() or ( + "__ligand__" in column + and column.endswith( + ( + "__component", + "__community", + "__set_cover", + "__set_cover__is_centroid", + "__directed_set_cover", + "__directed_set_cover__is_centroid", + "__directed_set_cover__coverage_count", + "__directed_set_cover__coverage_fraction", + ) + ) + ) -def pack_source_structures(data_dir: Path, search_db: str) -> None: - (data_dir / "linked_structures").mkdir(exist_ok=True, parents=True) - with ZipFile( - data_dir / "linked_structures" / f"{search_db}.zip", - "w", - compression=ZIP_DEFLATED, - ) as archive: - source_structures = data_dir / "linked_staging" / "source" / search_db - for path in source_structures.rglob("*.cif"): - archive.write(path, path.name) +def _is_interface_cluster_column(column: str) -> bool: + """Return whether a column belongs in the interface-cluster sidecar.""" + return column.startswith(("interface_qcov__", "interface_side_qcov__")) and ( + "component" in column or "community" in column or "set_cover" in column + ) -def consolidate_linked_scores(*, data_dir: Path) -> None: - """ - Consolidate linked scores into a single parquet file. Assumes - that pack_linked_structures has been run. - Parameters - ---------- - data_dir : Path - plinder root dir - """ - for search_db in ["apo", "pred"]: - paths = list((data_dir / "links").glob(f"{search_db}_*.parquet")) - dfs = [] - for path in paths: - df = pd.read_parquet(path) - if not df.empty: - dfs.append(df) - ndf = pd.concat(dfs) - odf = pd.read_parquet( - data_dir / "linked_staging" / f"{search_db}_links.parquet" - ) - drop = list( - set(odf.columns.intersection(ndf.columns)) - - set(["reference_system_id", "id"]) - ) - df = pd.merge(odf.drop(columns=drop), ndf, on=["reference_system_id", "id"]) - (data_dir / "links" / f"kind={search_db}").mkdir(exist_ok=True, parents=True) - df.to_parquet( - data_dir / "links" / f"kind={search_db}" / "links.parquet", index=False +def _read_annotation_table(path: Path) -> pd.DataFrame: + """Keep nested columns in Arrow storage rather than Python objects.""" + columns = [name for name in pq.read_schema(path).names if name != "ligand__members"] + return pq.read_table(path, columns=columns).to_pandas( + types_mapper=lambda dtype: ( + pd.ArrowDtype(dtype) if pa.types.is_nested(dtype) else None ) + ) -def rename_clusters(*, data_dir: Path) -> None: - """ - Rename cluster files to match the hive layout convention. +def finalize_index( + *, + data_dir: Path, + weekly_ligand_clusters: Path | None = None, + weekly_interface_clusters: Path | None = None, +) -> pd.DataFrame: + """Publish enriched annotations and separate cluster-assignment tables.""" + started = time() + index_path = data_dir / "index" / "annotation_table.parquet" + if not index_path.is_file(): + raise FileNotFoundError(index_path) + LOG.info("loading annotation index for final enrichment: %s", index_path) + index = _read_annotation_table(index_path) + index.drop( + columns=["uniqueness", "system_pass_criteria"], errors="ignore", inplace=True + ) + LOG.info("loaded annotation index: rows=%d columns=%d", *index.shape) + index = add_ligand_3d_score_ability_column(index=index, data_dir=data_dir) + LOG.info("merged ligand shape-comparability annotations") + index = add_ligand_similarity_columns(index=index, data_dir=data_dir) + LOG.info("merged ligand similarity annotations") + ligand_clusters = ( + pd.read_parquet(weekly_ligand_clusters) + if weekly_ligand_clusters is not None + else build_ligand_cluster_table(index=index, data_dir=data_dir) + ) + if set(ligand_clusters["ligand_id"]) != set(index["ligand_id"]): + raise ValueError("ligand cluster assignments do not cover the annotation table") + index.drop( + columns=[column for column in index if _is_ligand_cluster_column(column)], + inplace=True, + ) + interface_path = data_dir / "index" / "interface_annotation_table.parquet" + interface_index: pd.DataFrame | None = None + interface_clusters: pd.DataFrame | None = None + if interface_path.is_file(): + interface_index = _read_annotation_table(interface_path) + interface_clusters = ( + pd.read_parquet(weekly_interface_clusters) + if weekly_interface_clusters is not None + else build_interface_cluster_table(index=interface_index, data_dir=data_dir) + ) + if set(interface_clusters["system_id"]) != set(interface_index["system_id"]): + raise ValueError( + "interface cluster assignments do not cover the annotation table" + ) + interface_index.drop( + columns=[ + column + for column in interface_index + if _is_interface_cluster_column(column) + ], + inplace=True, + ) - Parameters - ---------- - data_dir : Path - plinder root dir - """ - cluster_dir = data_dir / "clusters" - cluster_paths = [path for path in cluster_dir.rglob("*") if path.is_file()] - for path in cluster_paths: - if path.name == "data.parquet": - continue - base = path.parent - name = path.stem - apath = base / name / "data.parquet" - apath.parent.mkdir(exist_ok=True, parents=True) - shutil.move(path, apath) + temporary = index_path.with_suffix(".tmp.parquet") + temporary_interface = interface_path.with_suffix(".tmp.parquet") + ligand_clusters_path = data_dir / "index" / "ligand_clusters.parquet" + interface_clusters_path = data_dir / "index" / "interface_clusters.parquet" + temporary_ligand_clusters = ligand_clusters_path.with_suffix(".tmp.parquet") + temporary_interface_clusters = interface_clusters_path.with_suffix(".tmp.parquet") + index_marker_removed = False + try: + LOG.info("staging annotation and cluster tables") + pq.write_table( + pa.Table.from_pandas(index, preserve_index=False).replace_schema_metadata( + None + ), + temporary, + ) + ligand_clusters.to_parquet(temporary_ligand_clusters, index=False) + if interface_index is not None: + pq.write_table( + pa.Table.from_pandas( + interface_index, preserve_index=False + ).replace_schema_metadata(None), + temporary_interface, + ) + assert interface_clusters is not None + interface_clusters.to_parquet( + temporary_interface_clusters, + index=False, + ) + # The primary annotation table is the readability marker for this + # generation. Install it last so an interrupted update fails closed + # instead of exposing mismatched annotation and cluster tables. + index_path.unlink() + index_marker_removed = True + if interface_index is not None: + temporary_interface.replace(interface_path) + temporary_interface_clusters.replace(interface_clusters_path) + temporary_ligand_clusters.replace(ligand_clusters_path) + temporary.replace(index_path) + except BaseException: + if index_marker_removed: + index_path.unlink(missing_ok=True) + raise + finally: + temporary.unlink(missing_ok=True) + temporary_interface.unlink(missing_ok=True) + temporary_ligand_clusters.unlink(missing_ok=True) + temporary_interface_clusters.unlink(missing_ok=True) + if interface_index is not None: + LOG.info( + "wrote interface annotations: rows=%d columns=%d", + *interface_index.shape, + ) + LOG.info( + "final table publication complete: rows=%d columns=%d elapsed_seconds=%.1f", + *index.shape, + time() - started, + ) + return index diff --git a/src/plinder/data/pipeline/weekly_clusters.py b/src/plinder/data/pipeline/weekly_clusters.py new file mode 100644 index 000000000..2963438ae --- /dev/null +++ b/src/plinder/data/pipeline/weekly_clusters.py @@ -0,0 +1,595 @@ +"""Extend fixed representative covers with changed release entries.""" + +from __future__ import annotations + +from pathlib import Path +from tempfile import TemporaryDirectory +from typing import Any + +import duckdb +import numpy as np +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq + +from plinder.core.release import RELEASE_PATHS +from plinder.core.scores.metrics import CHEMICAL_CLUSTER_SUMMARY_COLUMNS +from plinder.data.databases import run +from plinder.data.protein_clusters import SEQUENCE_CLUSTER_SCHEMA + + +def _score_rows( + paths: list[Path], query_ids: pd.Series, columns: list[str], *, numeric: bool +) -> pd.DataFrame: + if not paths or query_ids.empty: + return pd.DataFrame(columns=columns) + ids = pd.DataFrame({"id": query_ids.drop_duplicates()}) + sources = ", ".join( + f"'{str(path).replace(chr(39), chr(39) * 2)}'" for path in paths + ) + selected = ", ".join(f"scores.{column}" for column in columns) + query_column = columns[0] + with duckdb.connect() as connection: + connection.register("changed_queries", ids) + rows = connection.execute( + f"SELECT {selected} FROM read_parquet([{sources}]) AS scores " + f"JOIN changed_queries ON scores.{query_column} = changed_queries.id" + ).df() + if numeric: + rows[query_column] = rows[query_column].astype("Int64") + rows[columns[1]] = rows[columns[1]].astype("Int64") + return rows + + +def _best_representatives( + scores: pd.DataFrame, + representatives: pd.DataFrame, + *, + threshold: int, + directed: bool, + previous_labels: pd.Series | None = None, +) -> pd.DataFrame: + """Prefer a primary-threshold hit, then the directed-cover 50% fallback.""" + if scores.empty or representatives.empty: + return pd.DataFrame(columns=["query_node", "label", "centroid"]) + candidates = scores.merge( + representatives, + left_on="target_node", + right_on="centroid", + how="inner", + ) + floor = min(threshold, 50) if directed else threshold + candidates = candidates.loc[candidates["similarity"].ge(floor)].copy() + if candidates.empty: + return pd.DataFrame(columns=["query_node", "label", "centroid"]) + candidates["primary"] = candidates["similarity"].ge(threshold) + candidates["previous"] = ( + candidates["label"].eq(candidates["query_node"].map(previous_labels)) + if previous_labels is not None + else False + ) + return ( + candidates.sort_values( + ["query_node", "previous", "primary", "similarity", "centroid"], + ascending=[True, False, False, False, True], + ) + .drop_duplicates("query_node")[["query_node", "label", "centroid"]] + .reset_index(drop=True) + ) + + +def extend_ligand_clusters( + *, base: Path, data_dir: Path, affected: set[str] +) -> pd.DataFrame: + """Keep existing covers fixed and assign changed ligands to their centroids.""" + annotation = pd.read_parquet( + data_dir / "index/annotation_table.parquet", + columns=[ + "entry_pdb_id", + "ligand_id", + "ligand_smiles", + "ligand_is_proper", + "system_type", + ], + ) + chemistry = pd.read_parquet( + data_dir / "fingerprints/ligand_similarity_annotations.parquet", + columns=["ligand_rdkit_canonical_smiles", "ligand_smiles_id"], + ).rename(columns={"ligand_rdkit_canonical_smiles": "ligand_smiles"}) + annotation = annotation.merge( + chemistry, on="ligand_smiles", how="left", validate="many_to_one" + ) + current = annotation.drop_duplicates("ligand_id").set_index("ligand_id") + changed = current.loc[current["entry_pdb_id"].isin(affected)] + proper = changed["ligand_is_proper"].fillna(False) & changed["system_type"].eq( + "holo" + ) + changed_ids = changed.index[proper].astype(str) + previous = pd.read_parquet(base / "index/ligand_clusters.parquet").set_index( + "ligand_id" + ) + result = previous.reindex(current.index.astype(str)).copy() + result.loc[changed.index.astype(str), :] = pd.NA + + if len(changed_ids): + shards = {ligand_id[1:3] for ligand_id in changed_ids} + score_paths = [ + data_dir / "exports/ligand_similarity_scores" / f"{shard}.parquet" + for shard in sorted(shards) + ] + score_paths = [path for path in score_paths if path.is_file()] + direct = _score_rows( + score_paths, + pd.Series(changed_ids, dtype="string"), + [ + "query_ligand_id", + "target_ligand_id", + "pocket_qcov", + "pli_qcov", + "sucos_shape", + ], + numeric=False, + ) + direct["sucos_shape_pocket_qcov"] = np.floor( + direct["sucos_shape"].astype("Int32") + * direct["pocket_qcov"].astype("Int32") + / 100 + ) + smiles = current["ligand_smiles_id"].dropna().astype("int64") + changed_smiles = smiles.loc[smiles.index.intersection(changed_ids)] + changed_lookup = changed_smiles.rename_axis("ligand_id").reset_index( + name="smiles_id" + ) + chemical: dict[str, pd.DataFrame] = {} + for metric, directory in ( + ("tanimoto_similarity_ecfp4_1024", "ligand_scores"), + ("jaccard_similarity_mhfp6_2048", "mhfp6_scores"), + ): + chemical[metric] = _score_rows( + sorted((data_dir / directory).glob("*.parquet")), + changed_smiles.reset_index(drop=True), + ["query_ligand_id", "target_ligand_id", metric], + numeric=True, + ) + + for column in previous.columns: + if not column.endswith(("__set_cover", "__directed_set_cover")): + continue + metric, threshold_text, _, mode = column.split("__") + threshold = int(threshold_text) + centroid_column = f"{column}__is_centroid" + centroids = previous.loc[ + previous[centroid_column].fillna(False), [column] + ].reset_index() + centroids.columns = ["centroid", "label"] + centroids = centroids.loc[centroids["centroid"].isin(current.index)] + if mode == "directed_set_cover": + scores = direct[["query_ligand_id", "target_ligand_id", metric]].rename( + columns={ + "query_ligand_id": "query_node", + "target_ligand_id": "target_node", + metric: "similarity", + } + ) + else: + centroid_smiles = centroids.merge( + smiles.rename("smiles_id"), + left_on="centroid", + right_index=True, + how="inner", + ) + edges = chemical[metric].merge( + changed_lookup, + left_on="query_ligand_id", + right_on="smiles_id", + how="inner", + ) + scores = edges.merge( + centroid_smiles, + left_on="target_ligand_id", + right_on="smiles_id", + how="inner", + suffixes=("", "_centroid"), + )[["ligand_id", "centroid", metric]].rename( + columns={ + "ligand_id": "query_node", + "centroid": "target_node", + metric: "similarity", + } + ) + matches = _best_representatives( + scores, + centroids, + threshold=threshold, + directed=mode == "directed_set_cover", + previous_labels=previous[column], + ).set_index("query_node") + centroid_labels = centroids.set_index("centroid")["label"] + for ligand_id in changed_ids: + # A revised cover anchor keeps its ID until the scheduled + # full rebuild; the reference cover is fixed for this period. + if ligand_id in centroid_labels.index: + label = centroid_labels.at[ligand_id] + representative = ligand_id + elif ligand_id in matches.index: + label = matches.at[ligand_id, "label"] + representative = matches.at[ligand_id, "centroid"] + else: + label = f"weekly:{ligand_id}" + representative = ligand_id + result.at[ligand_id, column] = label + result.at[ligand_id, centroid_column] = representative == ligand_id + if mode == "directed_set_cover": + result.at[ligand_id, f"{column}__coverage_count"] = pd.NA + result.at[ligand_id, f"{column}__coverage_fraction"] = pd.NA + + for metric, summary in CHEMICAL_CLUSTER_SUMMARY_COLUMNS.items(): + if summary not in result: + continue + cover = f"{metric}__90__ligand__set_cover" + result.loc[changed_ids, summary] = result.loc[changed_ids, cover] + label_pdb = annotation.loc[ + annotation["ligand_is_proper"].fillna(False) + & annotation["system_type"].eq("holo"), + ["entry_pdb_id", "ligand_id"], + ].merge(result[[summary]].reset_index(), on="ligand_id", how="left") + counts = label_pdb.groupby(summary)["entry_pdb_id"].nunique() + result[f"{summary}_num_pdb_ids"] = result[summary].map(counts).astype("Int32") + return result.reset_index().rename(columns={"index": "ligand_id"}) + + +def extend_interface_clusters( + *, base: Path, data_dir: Path, affected: set[str] +) -> pd.DataFrame: + """Assign changed interfaces to the fixed whole- and half-interface covers.""" + annotation = pd.read_parquet( + data_dir / "index/interface_annotation_table.parquet", + columns=["entry_pdb_id", "system_id"], + ).drop_duplicates("system_id") + current_ids = pd.Index(annotation["system_id"].astype(str), name="system_id") + changed_ids = annotation.loc[ + annotation["entry_pdb_id"].isin(affected), "system_id" + ].astype(str) + previous = pd.read_parquet(base / "index/interface_clusters.parquet").set_index( + "system_id" + ) + result = previous.reindex(current_ids).copy() + result.loc[changed_ids, :] = pd.NA + if changed_ids.empty: + return result.reset_index() + + membership = pd.read_parquet( + data_dir / "index/interface_membership.parquet", + columns=[ + "system_id", + "representative_system_id", + "side_1_half_interface_id", + "side_2_half_interface_id", + ], + ).set_index("system_id") + changed_membership = membership.loc[changed_ids] + changed_nodes = pd.Series( + pd.unique(changed_membership.to_numpy().ravel()), dtype="string" + ).dropna() + paths = [ + data_dir / "interface_scores" / f"shard={shard}.parquet" + for shard in sorted({node[1:3] for node in changed_nodes}) + ] + paths = [path for path in paths if path.is_file()] + edges = _score_rows( + paths, + changed_nodes, + ["query_system", "target_system", "metric", "similarity"], + numeric=False, + ) + current_nodes = set(membership.to_numpy().ravel()) + for column in previous.columns: + if not column.endswith("_directed_set_cover"): + continue + metric, threshold_text, kind = column.split("__") + threshold = int(threshold_text) + source = ( + base + / "interface_sampling/directed_set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + labels = ( + pq.ParquetFile(source) + .read(columns=["system_id", "centroid_system_id", "label"]) + .to_pandas() + ) + centroids = labels.loc[ + labels["system_id"].eq(labels["centroid_system_id"]), + ["system_id", "label"], + ].rename(columns={"system_id": "centroid"}) + centroids = centroids.loc[centroids["centroid"].isin(current_nodes)] + centroid_labels = centroids.set_index("centroid")["label"] + score_rows = edges.loc[edges["metric"].eq(metric)].rename( + columns={ + "query_system": "query_node", + "target_system": "target_node", + } + )[["query_node", "target_node", "similarity"]] + membership_column = ( + "representative_system_id" + if kind == "directed_set_cover" + else "side_1_half_interface_id" + if kind == "chain_1_directed_set_cover" + else "side_2_half_interface_id" + ) + previous_labels = pd.Series( + previous[column].reindex(changed_membership.index).to_numpy(), + index=changed_membership[membership_column].to_numpy(), + ).dropna() + previous_labels = previous_labels.loc[ + ~previous_labels.index.duplicated(keep="first") + ] + matches = _best_representatives( + score_rows, + centroids, + threshold=threshold, + directed=True, + previous_labels=previous_labels, + ).set_index("query_node") + for system_id, member in changed_membership.iterrows(): + node = member[membership_column] + if node in centroid_labels.index: + label = centroid_labels.at[node] + elif node in matches.index: + label = matches.at[node, "label"] + else: + label = f"weekly:{node}" + result.at[system_id, column] = label + return result.reset_index() + + +def extend_protein_clusters( + *, + base: Path, + data_dir: Path, + affected: set[str], + backend: str, + threshold: float, + coverage: float, + threads: int, + scratch_dir: Path, +) -> Path: + """Search changed chains against fixed protein-cluster representatives.""" + if backend not in {"mmseqs", "foldseek"}: + raise ValueError(f"unknown protein clustering backend: {backend}") + artifact = ( + "protein_sequence_clusters" + if backend == "mmseqs" + else "protein_structure_clusters" + ) + old = pd.read_parquet(base / RELEASE_PATHS[artifact]) + chains = pd.read_parquet( + data_dir / "index/entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id", "chain_sequence"], + filters=[("chain_receptor_type", "==", "protein")], + ) + key = ["entry_pdb_id", "chain_asym_id"] + current = chains[key].merge(old, on=key, how="left", validate="one_to_one") + current["is_representative"] = current["is_representative"].astype("boolean") + changed = current["entry_pdb_id"].isin(affected) + current.loc[ + changed, + [ + "representative_entry_pdb_id", + "representative_chain_asym_id", + "is_representative", + ], + ] = pd.NA + current.loc[changed, "status"] = ( + "missing_sequence" if backend == "mmseqs" else "not_in_foldseek_db" + ) + query_chains = chains.loc[ + chains["entry_pdb_id"].isin(affected) & chains["chain_auth_id"].notna() + ].copy() + representatives = old.loc[ + old["is_representative"].astype("boolean").fillna(False), key + ] + representatives = representatives.merge(chains, on=key, how="inner") + representatives = representatives.loc[representatives["chain_auth_id"].notna()] + if backend == "mmseqs": + query_chains = query_chains.loc[query_chains["chain_sequence"].notna()] + representatives = representatives.loc[representatives["chain_sequence"].notna()] + + def chain_name(row: Any) -> str: + if backend == "mmseqs": + return f"{row.entry_pdb_id}_{row.chain_auth_id}" + return f"pdb_0000{row.entry_pdb_id}_xyz-enrich_{row.chain_auth_id}" + + query_names = { + chain_name(row): (row.entry_pdb_id, row.chain_asym_id) + for row in query_chains.itertuples(index=False) + } + target_names = { + chain_name(row): (row.entry_pdb_id, row.chain_asym_id) + for row in representatives.itertuples(index=False) + } + target_by_key = {chain_key: name for name, chain_key in target_names.items()} + old_by_key = old.set_index(key)[ + ["representative_entry_pdb_id", "representative_chain_asym_id"] + ] + preferred = { + name: target_by_key.get(tuple(old_by_key.loc[chain_key])) + for name, chain_key in query_names.items() + if chain_key in old_by_key.index + } + base_db = data_dir / "dbs" / backend / backend + overlay_db = data_dir / "dbs/weekly_delta" / backend / backend + output = data_dir / RELEASE_PATHS[artifact] + lookup: dict[str, str] = {} + matched: dict[str, str] = {} + if query_names and target_names: + scratch_dir.mkdir(parents=True, exist_ok=True) + with TemporaryDirectory(prefix=f"weekly-{backend}-", dir=scratch_dir) as temp: + work = Path(temp) + query_db = ( + overlay_db if overlay_db.with_suffix(".dbtype").is_file() else base_db + ) + with Path(f"{query_db}.lookup").open() as handle: + for line in handle: + db_id, name, _ = line.rstrip("\n").split("\t", 2) + if name in query_names and name not in lookup: + lookup[name] = db_id + if lookup: + keys = work / "query.keys" + keys.write_text("".join(f"{db_id}\n" for db_id in lookup.values())) + run( + [ + backend, + "createsubdb", + str(keys), + str(query_db), + str(work / "query"), + "--subdb-mode", + "0", + ] + ) + shadowed_path = data_dir / "manifests/weekly_shadowed_entries.parquet" + shadowed = ( + set(pd.read_parquet(shadowed_path, columns=["pdb_id"]).pdb_id) + if shadowed_path.is_file() + else set() + ) + fields = "query,target,fident,qcov,tcov" + if backend == "foldseek": + fields += ",lddt" + parts = [] + for label, target_db, names in ( + ( + "base", + base_db, + { + name + for name, chain in target_names.items() + if chain[0] not in shadowed + }, + ), + ( + "overlay", + overlay_db, + { + name + for name, chain in target_names.items() + if chain[0] in shadowed + }, + ), + ): + if not names or not target_db.with_suffix(".dbtype").is_file(): + continue + target_lookup: dict[str, str] = {} + with Path(f"{target_db}.lookup").open() as handle: + for line in handle: + db_id, name, _ = line.rstrip("\n").split("\t", 2) + if name in names and name not in target_lookup: + target_lookup[name] = db_id + if not target_lookup: + continue + target_keys = work / f"{label}.keys" + target_keys.write_text( + "".join(f"{db_id}\n" for db_id in target_lookup.values()) + ) + target = work / f"target-{label}" + run( + [ + backend, + "createsubdb", + str(target_keys), + str(target_db), + str(target), + "--subdb-mode", + "0", + ] + ) + hits_db = work / f"hits-{label}" + command = [ + backend, + "search", + str(work / "query"), + str(target), + str(hits_db), + str(work / f"tmp-{label}"), + "-c", + str(coverage), + "--cov-mode", + "0", + "--max-seqs", + "10000", + "--threads", + str(threads), + ] + command += ( + ["--min-seq-id", str(threshold)] + if backend == "mmseqs" + else [ + "--lddt-threshold", + str(threshold), + "--alignment-type", + "2", + "-a", + "1", + ] + ) + run(command) + hits_tsv = work / f"hits-{label}.tsv" + run( + [ + backend, + "convertalis", + str(work / "query"), + str(target), + str(hits_db), + str(hits_tsv), + "--format-output", + fields, + "--threads", + str(threads), + ] + ) + if hits_tsv.stat().st_size: + parts.append( + pd.read_csv(hits_tsv, sep="\t", names=fields.split(",")) + ) + hits = ( + pd.concat(parts, ignore_index=True) + if parts + else pd.DataFrame(columns=fields.split(",")) + ) + quality = "fident" if backend == "mmseqs" else "lddt" + hits = hits.loc[ + hits[quality].ge(threshold) + & hits["qcov"].ge(coverage) + & hits["tcov"].ge(coverage) + & hits["target"].isin(target_names) + ] + # Keep the prior assignment when it still passes. This makes + # revisions stable even if another representative scores better. + hits["preferred"] = hits["target"].eq(hits["query"].map(preferred)) + best = hits.sort_values( + ["query", "preferred", quality, "target"], + ascending=[True, False, False, True], + ).drop_duplicates("query") + matched = dict(zip(best["query"], best["target"])) + indexed = current.set_index(key) + for name, chain_key in query_names.items(): + if name not in lookup: + continue + representative = target_names.get(matched.get(name, ""), chain_key) + indexed.loc[chain_key, "representative_entry_pdb_id"] = representative[0] + indexed.loc[chain_key, "representative_chain_asym_id"] = representative[1] + indexed.loc[chain_key, "is_representative"] = representative == chain_key + indexed.loc[chain_key, "status"] = "weekly_assigned" + table = pa.Table.from_pandas( + indexed.reset_index()[SEQUENCE_CLUSTER_SCHEMA.names], + schema=SEQUENCE_CLUSTER_SCHEMA, + preserve_index=False, + ) + output.parent.mkdir(parents=True, exist_ok=True) + staged = output.with_suffix(".weekly.parquet") + pq.write_table(table, staged, compression="zstd") + staged.replace(output) + return output diff --git a/src/plinder/data/protein_clusters.py b/src/plinder/data/protein_clusters.py new file mode 100644 index 000000000..868fea5be --- /dev/null +++ b/src/plinder/data/protein_clusters.py @@ -0,0 +1,363 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Native protein-chain clustering for release builds.""" + +from __future__ import annotations + +import hashlib +import json +import subprocess +from pathlib import Path +from tempfile import TemporaryDirectory + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq + +from plinder.core.release import RELEASE_PATHS +from plinder.data.databases import run + +SEQUENCE_CLUSTER_SCHEMA = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("chain_asym_id", pa.string()), + ("representative_entry_pdb_id", pa.string()), + ("representative_chain_asym_id", pa.string()), + ("is_representative", pa.bool_()), + ("status", pa.string()), + ] +) +CLUSTER_METADATA_KEY = b"plinder_protein_clustering" + + +def _clusters_are_current(output: Path, metadata: bytes) -> bool: + if not output.is_file(): + return False + return (pq.read_schema(output).metadata or {}).get(CLUSTER_METADATA_KEY) == metadata + + +def _read_assignments( + path: Path, expected_ids: set[str], foldseek_models: bool = False +) -> pd.DataFrame: + """Require one native-tool assignment per submitted input.""" + assignments = pd.read_csv( + path, + sep="\t", + header=None, + names=["representative", "member"], + dtype=str, + keep_default_na=False, + ) + if foldseek_models: + for column in ("representative", "member"): + original = assignments[column] + without_model = original.str.replace( + r"_xyz-enrich_MODEL_[0-9]+_", "_xyz-enrich_", n=1, regex=True + ) + assignments[column] = original.mask( + ~original.isin(expected_ids) & without_model.isin(expected_ids), + without_model, + ) + observed = set(assignments["member"]) + if len(assignments) != len(expected_ids) or observed != expected_ids: + raise ValueError( + "protein cluster membership differs from input: " + f"rows={len(assignments)}, expected={len(expected_ids)}, " + f"missing={sorted(expected_ids - observed)[:10]}, " + f"extra={sorted(observed - expected_ids)[:10]}" + ) + return assignments + + +def _write_cluster_table( + chains: pd.DataFrame, + assignments: pd.DataFrame, + output: Path, + metadata: bytes, + *, + missing_status: str | dict[str, str], +) -> None: + representative_keys = chains[["member", "entry_pdb_id", "chain_asym_id"]].rename( + columns={ + "member": "representative", + "entry_pdb_id": "representative_entry_pdb_id", + "chain_asym_id": "representative_chain_asym_id", + } + ) + result = chains.merge(assignments, on="member", how="left", validate="one_to_one") + result = result.merge( + representative_keys, on="representative", how="left", validate="many_to_one" + ) + result["is_representative"] = ( + result["member"].eq(result["representative"]).astype("boolean") + ) + missing = result["representative"].isna() + result.loc[missing, "is_representative"] = pd.NA + result["status"] = "clustered" + result.loc[missing, "status"] = ( + result.loc[missing, "member"].map(missing_status) + if isinstance(missing_status, dict) + else missing_status + ) + table = pa.Table.from_pandas( + result[SEQUENCE_CLUSTER_SCHEMA.names], + schema=SEQUENCE_CLUSTER_SCHEMA, + preserve_index=False, + ).replace_schema_metadata({CLUSTER_METADATA_KEY: metadata}) + output.parent.mkdir(parents=True, exist_ok=True) + # Stage beside the destination so replacement is atomic across filesystems. + with TemporaryDirectory(prefix=f".{output.stem}-", dir=output.parent) as staging: + staged = Path(staging) / output.name + pq.write_table(table, staged, compression="zstd") + staged.replace(output) + + +def make_protein_structure_clusters( + *, + data_dir: Path, + scratch_dir: Path, + threads: int = 4, + lddt: float = 0.7, + coverage: float = 0.8, + force_update: bool = False, +) -> Path: + """Cluster release protein chains from the existing Foldseek search database. + + The search database contains all chains parsed from the deposited mmCIFs. + A temporary subdatabase selects the release protein chains, avoiding a + second read of every source structure and per-chain mmCIF exports. + """ + + if threads < 1: + raise ValueError("protein clustering threads must be positive") + if not 0 <= lddt <= 1 or not 0 <= coverage <= 1: + raise ValueError("protein clustering lDDT and coverage must be between 0 and 1") + chains = ( + pd.read_parquet( + data_dir / "index/entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"], + filters=[("chain_receptor_type", "==", "protein")], + ) + .sort_values(["entry_pdb_id", "chain_asym_id"]) + .reset_index(drop=True) + ) + if chains["chain_auth_id"].isna().any(): + raise ValueError("protein chains require author chain IDs for Foldseek lookup") + chains["member"] = ( + "pdb_0000" + + chains["entry_pdb_id"].astype(str) + + "_xyz-enrich_" + + chains["chain_auth_id"].astype(str) + ) + if chains["member"].duplicated().any(): + raise ValueError("protein chains have ambiguous Foldseek author chain IDs") + db = data_dir / "dbs/foldseek/foldseek" + lookup = Path(f"{db}.lookup") + source_manifest = Path(f"{db}.createdb-input.json") + for required in (db, lookup, source_manifest): + if not required.is_file(): + raise FileNotFoundError(required) + digest = hashlib.sha256() + digest.update( + chains[["entry_pdb_id", "chain_asym_id", "member"]] + .to_json(orient="values") + .encode() + ) + digest.update(source_manifest.read_bytes()) + for path in (db, lookup): + stat = path.stat() + digest.update(f"{stat.st_size}:{stat.st_mtime_ns}".encode()) + parameters = { + "backend": "foldseek", + "version": subprocess.check_output(["foldseek", "version"], text=True).strip(), + "lddt": lddt, + "coverage": coverage, + "coverage_mode": 0, + "cluster_mode": 0, + "single_step_clustering": True, + "alignment_type": 2, + "source_database_signature": digest.hexdigest(), + } + metadata = json.dumps(parameters, sort_keys=True).encode() + output = data_dir / RELEASE_PATHS["protein_structure_clusters"] + if not force_update and _clusters_are_current(output, metadata): + return output + scratch_dir.mkdir(parents=True, exist_ok=True) + with TemporaryDirectory( + prefix="plinder-structure-clusters-", dir=scratch_dir + ) as temporary: + work = Path(temporary) + expected = set(chains["member"]) + keys: dict[str, str] = {} + with lookup.open() as handle: + for line in handle: + key, name, _ = line.rstrip("\n").split("\t", 2) + if name in expected and name not in keys: + # For NMR entries this is the first available model. + keys[name] = key + if keys: + key_file = work / "keys.tsv" + key_file.write_text("".join(f"{key}\n" for key in keys.values())) + subdb = work / "subdb" + run(["foldseek", "createsubdb", str(key_file), str(db), str(subdb)]) + run( + [ + "foldseek", + "cluster", + str(subdb), + str(work / "clusters"), + str(work / "tmp"), + "--lddt-threshold", + str(lddt), + "-c", + str(coverage), + "--cov-mode", + "0", + "--cluster-mode", + "0", + "--single-step-clustering", + "1", + "--alignment-type", + "2", + "--threads", + str(threads), + ] + ) + assignment_file = work / "clusters.tsv" + run( + [ + "foldseek", + "createtsv", + str(subdb), + str(subdb), + str(work / "clusters"), + str(assignment_file), + "--threads", + str(threads), + ] + ) + assignments = _read_assignments( + assignment_file, set(keys), foldseek_models=True + ) + else: + assignments = pd.DataFrame(columns=["representative", "member"]) + _write_cluster_table( + chains, + assignments, + output, + metadata, + missing_status="not_in_foldseek_db", + ) + return output + + +def make_protein_sequence_clusters( + *, + data_dir: Path, + scratch_dir: Path, + threads: int = 4, + identity: float = 0.4, + coverage: float = 0.8, + force_update: bool = False, +) -> Path: + """Cluster all release protein-chain sequences using MMseqs easy-cluster. + + Each representative/member match must meet the identity threshold and cover + the requested fraction of both chains. Greedy set cover runs in single-step + mode. Apo and interface chains are included. Missing sequences have null + assignments and ``status='missing_sequence'`` in the output. + + Intermediate MMseqs files live under ``scratch_dir`` and are removed after + the table is written. Parameters, input sequence digest, and MMseqs version + are stored in Parquet metadata to check whether a previous result is reusable. + """ + if threads < 1: + raise ValueError("protein clustering threads must be positive") + if not 0 <= identity <= 1 or not 0 <= coverage <= 1: + raise ValueError( + "protein clustering identity and coverage must be between 0 and 1" + ) + chains = ( + pd.read_parquet( + data_dir / "index" / "entry_chains.parquet", + columns=["entry_pdb_id", "chain_asym_id", "chain_sequence"], + filters=[("chain_receptor_type", "==", "protein")], + ) + .sort_values(["entry_pdb_id", "chain_asym_id"]) + .reset_index(drop=True) + ) + keys = ["entry_pdb_id", "chain_asym_id"] + # Generated FASTA IDs avoid any restrictions in native tools on source IDs. + # They are mapped back to the untouched entry/asym IDs before writing. + chains["member"] = pd.Series( + [f"chain_{i}" for i in range(len(chains))], dtype="string" + ) + valid = chains["chain_sequence"].notna() & chains["chain_sequence"].ne("") + sequences = chains.loc[valid] + if not sequences["chain_sequence"].str.fullmatch("[A-Za-z]+").all(): + raise ValueError( + "protein chain sequences must contain one-letter amino-acid codes" + ) + digest = hashlib.sha256() + for row in chains[keys + ["chain_sequence"]].itertuples(index=False, name=None): + digest.update( + json.dumps([None if pd.isna(value) else value for value in row]).encode() + ) + digest.update(b"\n") + parameters = { + "backend": "mmseqs", + "sequence_type": "protein", + "version": subprocess.check_output(["mmseqs", "version"], text=True).strip(), + "identity": identity, + "coverage": coverage, + "coverage_mode": 0, + "cluster_mode": 0, + "single_step_clustering": True, + "sequence_digest": digest.hexdigest(), + } + metadata = json.dumps(parameters, sort_keys=True).encode() + output = data_dir / RELEASE_PATHS["protein_sequence_clusters"] + if not force_update and _clusters_are_current(output, metadata): + return output + scratch_dir.mkdir(parents=True, exist_ok=True) + with TemporaryDirectory( + prefix="plinder-sequence-clusters-", dir=scratch_dir + ) as temporary: + work = Path(temporary) + if sequences.empty: + assignments = pd.DataFrame(columns=["representative", "member"]) + else: + fasta = work / "chains.fasta" + with fasta.open("w") as handle: + for row in sequences.itertuples(index=False): + handle.write(f">{row.member}\n{row.chain_sequence}\n") + run( + [ + "mmseqs", + "easy-cluster", + str(fasta), + str(work / "clusters"), + str(work / "tmp"), + "--dbtype", + "1", + "--min-seq-id", + str(identity), + "-c", + str(coverage), + "--cov-mode", + "0", + "--cluster-mode", + "0", + "--single-step-clustering", + "1", + "--threads", + str(threads), + ] + ) + assignments = _read_assignments( + work / "clusters_cluster.tsv", set(sequences["member"]) + ) + _write_cluster_table( + chains, assignments, output, metadata, missing_status="missing_sequence" + ) + return output diff --git a/src/plinder/data/save_linked_structures.py b/src/plinder/data/save_linked_structures.py deleted file mode 100644 index 34865cedb..000000000 --- a/src/plinder/data/save_linked_structures.py +++ /dev/null @@ -1,391 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import json -import multiprocessing -from dataclasses import dataclass, field -from pathlib import Path - -import gemmi -import pandas as pd -from ost import io, mol - -from plinder.core import PlinderSystem, scores -from plinder.core.utils.log import setup_logger -from plinder.data.utils.annotations.save_utils import save_cif_file -from plinder.eval.docking import utils - -LOG = setup_logger(__name__) - - -def get_resolution(cif_file: Path) -> float | None: - if not cif_file.exists(): - LOG.info(f"no such file {cif_file}") - return None - block = gemmi.cif.read(cif_file.as_posix()).sole_block() - res = block.find_value("_refine.ls_d_res_high") - if not res: - res = block.find_value("_em_3d_reconstruction.resolution") - if res: - return float(gemmi.cif.as_number(res)) - return None - - -def get_plddt(cif_file: Path) -> float | None: - # may only be present in pred_mmseqs so fail gracefully - if not cif_file.exists(): - LOG.info(f"no such file {cif_file}") - return None - block = gemmi.cif.read(str(cif_file.as_posix())).sole_block() - metric = block.find_value("_ma_qa_metric_global.metric_value") - if metric: - return float(gemmi.cif.as_number(metric)) - return None - - -def superpose_to_system( - system_mol: mol.EntityHandle, - target_cif_file: Path, - save_folder: Path, - target_chain: str | None = None, - name_mapping: dict[str, str] | None = None, -) -> None: - """ - Superpose a target asymmetric unit and chain to a system. - Score the ligands as if transplanted from the system to the target - - Parameters - ---------- - system_mol : mol.EntityHandle - receptor.cif loaded into an EntityHandle - target_cif_file : Path - Path to the target asymmetric unit cif file - save_folder : Path - Folder to save the superposed target cif and pdb files - target_chain : str - Chain of the target asymmetric unit to superpose - """ - # Load target asymmetric unit and chain - target_mol, info = io.LoadMMCIF( - target_cif_file.as_posix(), info=True, fault_tolerant=True - ) - if target_chain is not None: - target_mol = mol.CreateEntityFromView( - target_mol.Select(f"chain='{target_chain}'"), True - ) - target_mol = mol.CreateEntityFromView(target_mol.Select("water=False"), True) - - # Superpose target to query system - superposition = mol.alg.Superpose(target_mol, system_mol, match="local-aln") - LOG.info(f"target_cif {target_cif_file} rmsd: {superposition.rmsd}") - target_mol.FixTransform() - - if name_mapping is None: - assert target_chain is not None - # Rename target_chain to A for PDB format - target_pdb = target_mol.Copy() - if target_chain != "A": - edi = target_pdb.EditXCS(mol.BUFFERED_EDIT) - edi.RenameChain(target_pdb.FindChain(target_chain), "A") - edi.UpdateICS() - else: - # Rename target system according to its existing name mapping for PDB format - target_pdb = target_mol.Copy() - intermediate_names = {} - edi = target_pdb.EditXCS(mol.BUFFERED_EDIT) - for i, chain in enumerate(target_pdb.GetChainList()): - intermediate_names[f"T{i}"] = chain.name - edi.RenameChain(chain, f"T{i}") - edi.UpdateICS() - for i, chain in enumerate(target_pdb.GetChainList()): - edi.RenameChain(chain, name_mapping[intermediate_names[chain.name]]) - - # Save superposed target cif and pdb - cif_file = save_folder / "superposed.cif" - save_cif_file(target_mol, info, cif_file.stem, cif_file) - pdb_file = save_folder / "superposed.pdb" - io.SavePDB(target_pdb, pdb_file.as_posix()) - - -@dataclass -class LinkedStructureConfig: - num_per_system: ( - int - ) = 5 # Maximum number of apo/pred/cross structures to keep per system - filter_criteria: dict[str, int] = field( - default_factory=lambda: { - "pocket_fident": 95, - "protein_fident_weighted_sum": 95, - "protein_fident_qcov_weighted_sum": 80, - "pocket_lddt": 20, - "protein_lddt_weighted_sum": 20, - } - ) # Filter criteria for deciding whether to keep a linked structure (AND logic) - - -def make_linked_structures_data_file( - data_dir: Path, - search_db: str, - superposed_folder: Path, - output_file: Path, - cfg: LinkedStructureConfig = LinkedStructureConfig(), - num_processes: int = 8, -) -> None: - def get_system_ligand_files(system_id: str) -> list[str]: - system_folder = get_cif_file(data_dir, "holo", system_id).parent - return [ - (system_folder / "ligand_files" / f"{c}.sdf").as_posix() - for c in system_id.split("__")[-1].split("_") - ] - - (superposed_folder / search_db).mkdir(exist_ok=True, parents=True) - filters = [] - for metric, threshold in cfg.filter_criteria.items(): - filters.append([("metric", "==", metric), ("similarity", ">=", threshold)]) - output_file.parent.mkdir(exist_ok=True, parents=True) - if (output_file.parent / f"{output_file.stem}_intermediate.parquet").is_file(): - links = pd.read_parquet( - output_file.parent / f"{output_file.stem}_intermediate.parquet" - ) - else: - links = scores.query_protein_similarity( - search_db=search_db, - columns=["query_system", "target_system", "metric", "similarity"], - filters=filters, - ) - assert links is not None - links = links.iloc[ - links.groupby(["query_system", "target_system", "metric"], observed=True)[ - "similarity" - ].idxmax() - ] - links = links[ - links["query_system"].str[:4] != links["target_system"].str[:4] - ].reset_index(drop=True) - links = links.pivot( - index=["query_system", "target_system"], - columns="metric", - values="similarity", - ).reset_index() - query = " and ".join([f"{m} >= {t}" for (m, t) in cfg.filter_criteria.items()]) - links = links.query(query) - links["target_id"] = links["target_system"].map(lambda x: x.split("_")[0]) - links.to_parquet( - output_file.parent / f"{output_file.stem}_intermediate.parquet", index=False - ) - - targets = set(links["target_id"]) - score_dir = search_db - if search_db == "holo": - score_dir = "apo" # always get resolution from ingest - target_files = [get_cif_file(data_dir, score_dir, x) for x in targets] - del links - - sort_scores = {} - if search_db == "pred": - func = get_plddt - ascending = False - else: - func = get_resolution - ascending = True - with multiprocessing.get_context("spawn").Pool(num_processes) as pool: - resolutions = pool.map(func, target_files) - sort_scores = dict(zip(targets, resolutions)) - - nonnull = sum((v for v in sort_scores.values() if v is not None)) - LOG.info(f"non null scores: {nonnull}") - links = pd.read_parquet( - output_file.parent / f"{output_file.stem}_intermediate.parquet" - ) - links["sort_score"] = links["target_id"].map(sort_scores) - links = ( - links[links["sort_score"].notna()] - .sort_values("sort_score", ascending=ascending) - .groupby("query_system") - .head(cfg.num_per_system) - .reset_index(drop=True) - ) - links.rename( - columns={"query_system": "reference_system_id", "target_system": "id"}, - inplace=True, - ) - links["receptor_file"] = links.apply( - lambda row: ( - superposed_folder - / search_db - / row.reference_system_id - / row.id - / "superposed.cif" - ).as_posix(), - axis=1, - ) - links["ligand_files"] = links["reference_system_id"].apply(get_system_ligand_files) - links.to_parquet(output_file, index=False) - - -def get_cif_file(data_dir: Path, search_db: str, system: str) -> Path: - if search_db == "apo": - return ( - data_dir - / "ingest" - / system[1:3] - / f"pdb_0000{system[:4]}" - / f"pdb_0000{system[:4]}_xyz-enrich.cif.gz" - ) - elif search_db == "pred": - return ( - data_dir - / "dbs" - / "alphafold" - / f"AF-{system.split('_')[0]}-F1-model_v4.cif" - ) - elif search_db == "holo": - return data_dir / "raw_entries" / system[1:3] / system / "receptor.cif" - else: - raise ValueError("search_db much be apo, holo or pred") - - -def save_superposition( - *, - data_dir: Path, - save_folder: Path, - search_db: str, - link: pd.Series, - reference_system: PlinderSystem, - overwrite: bool = False, -) -> bool: - if not overwrite and (save_folder / "superposed.cif").exists(): - LOG.warning(f"save_superposition: {save_folder / 'superposed.cif'} exists") - return True - target_cif_file = get_cif_file(data_dir, search_db, link.id) - if not target_cif_file.exists(): - LOG.error( - f"get_transplanted_ligand_scores_system: {link.id} cif file doesn't exist" - ) - return False - name_mapping, target_chain = None, None - if search_db == "holo": - name_mapping_file = target_cif_file.parent / "chain_mapping.json" - if not name_mapping_file.exists(): - LOG.error( - f"get_transplanted_ligand_scores_system: {name_mapping_file} does not exist" - ) - return False - with open(name_mapping_file) as f: - name_mapping = json.load(f) - else: - target_chain = link.id.split("_")[-1] - try: - superpose_to_system( - system_mol=reference_system.receptor_entity, - target_cif_file=target_cif_file, - save_folder=save_folder, - name_mapping=name_mapping, - target_chain=target_chain, - ) - return True - except Exception as e: - LOG.error(f"save_superposition: Error in superpose_to_system: {repr(e)} {e}") - return False - - -def system_save_and_score_representative( - link: pd.Series, - reference_system: PlinderSystem, - data_dir: Path, - search_db: str, - output_folder: Path, - overwrite: bool = False, -) -> None: - save_folder = output_folder / search_db / link.reference_system_id / link.id - save_folder.mkdir(exist_ok=True, parents=True) - carry_on = save_superposition( - data_dir=data_dir, - save_folder=save_folder, - search_db=search_db, - link=link, - reference_system=reference_system, - overwrite=overwrite, - ) - if not carry_on: - return - - try: - scores = utils.ModelScores.from_model_files( - link.id, - save_folder / "superposed.cif", - link.ligand_files, - reference_system, - score_protein=True, - score_posebusters=True, - score_posebusters_full_report=True, - ).summarize_scores() - with open(save_folder / "scores.json", "w") as f: - json.dump(scores, f) - except Exception as e: - LOG.error( - f"system_save_and_score_representative: Error for {link.reference_system_id} against {link.id}: {e}" - ) - - -def system_save_and_score_representatives( - system: str, - saver_input: pd.DataFrame, - data_dir: Path, - search_db: str, - output_folder: Path, - overwrite: bool = False, -) -> None: - try: - reference_system = PlinderSystem(system_id=system) - except Exception as e: - LOG.error( - f"system_save_and_score_representatives: Error in making reference system: {e}" - ) - return - saver_input.apply( - lambda row: system_save_and_score_representative( - row, - reference_system=reference_system, - data_dir=data_dir, - search_db=search_db, - output_folder=output_folder, - overwrite=overwrite, - ), - axis=1, - ) - - -def save_linked_structures( - links_file: Path, - data_dir: Path, - search_db: str, - output_folder: Path, - num_threads: int = 8, - overwrite: bool = False, -) -> None: - """ - Saves superposed linked structure files - - Parameters - ---------- - links_file: Path - The parquet file generated by filter_and_sort_scores - data_dir: Path - output_folder: Path - Path to save superposed files, in the form ////superposed.cif - num_threads: int - Number of processes to use #TODO rename - overwrite: bool - Skips existing files if False - """ - links = pd.read_parquet(links_file) - with multiprocessing.get_context("spawn").Pool(num_threads) as p: - p.starmap( - system_save_and_score_representatives, - [ - (system, group, data_dir, search_db, output_folder, overwrite) - for system, group in links.groupby("reference_system_id") - ], - ) diff --git a/src/plinder/data/splits.py b/src/plinder/data/splits.py deleted file mode 100644 index e6d9caf73..000000000 --- a/src/plinder/data/splits.py +++ /dev/null @@ -1,976 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from collections import Counter, defaultdict -from copy import copy -from dataclasses import dataclass, field -from hashlib import md5 -from io import StringIO -from json import dumps -from pathlib import Path -from typing import Any - -import networkit as nk -import pandas as pd -from omegaconf import DictConfig, ListConfig, OmegaConf -from tqdm import tqdm - -from plinder.core import scores -from plinder.core.utils.log import setup_logger -from plinder.data import clusters - -LOG = setup_logger(__name__) - - -@dataclass -class GraphConfig: - metric: str - threshold: int # edges above this threshold are kept - depth: int # neighbors at this depth are counted as leakage - - -@dataclass -class SplitConfig: - graph_configs: list[GraphConfig] = field( - default_factory=lambda: [ - GraphConfig("pli_unique_qcov", 30, 1), - GraphConfig("protein_seqsim_weighted_sum", 30, 1), - ] - ) - # how many unique congeneric IDs passing quality to consider as MMS - mms_unique_quality_count: int = 3 - # which metric to use for ligand clusters (these are added to test from removed if they are different from train/val and corresponding leaked systems are removed from train/val) - ligand_cluster_metric: str = "tanimoto_similarity_max" - # which threshold to use for ligand clusters - ligand_cluster_threshold: int = 50 - # which cluster to use for ligand clusters - ligand_cluster_cluster: str = "components" - # what kind of cluster to use for sampling test - test_cluster_cluster: str = "communities" - # metric to use for sampling representatives from each test cluster - test_cluster_metric: str = "pli_unique_qcov" - # threshold to use for sampling representatives from each test cluster - test_cluster_threshold: int = 50 - # directed to use for sampling representatives from each test cluster - test_cluster_directed: bool = False - # max number of representatives from each test cluster - num_test_representatives: int = 2 - # max number of systems to choose per entry pdb id and unique ccd codes - num_per_entry_pdb_id_and_unique_ccd_codes: int = 1 - # test should not be singletons - min_test_cluster_size: int = 5 - # test should not be too unique - min_test_leakage_count: int = 30 - # test should not be in too big communities or cause too many train cases to be removed - max_test_leakage_count: int = 1000 - # maximum fraction of systems that can be removed due to test set selection - max_removed_fraction: float = 0.2 - # test set size - num_test: int = 1000 - # what kind of cluster to use for sampling val - val_cluster_cluster: str = "components" - # metric to use for splitting train and vcaal - val_cluster_metric: str = "pocket_qcov" - # threshold to use for splitting train and val - val_cluster_threshold: int = 50 - # directed to use for splitting train and val - val_cluster_directed: bool = False - # max number of representatives from each val cluster - num_val_representatives: int = 3 - # val should not be singletons - min_val_cluster_size: int = 30 - # val set size - num_val: int = 1000 - # test/val should not have too few or too many interactions - min_max_pli: tuple[int, int] = (3, 50) - # test/val should not have too few or too many pocket residues - min_max_pocket: tuple[int, int] = (5, 100) - # test/val should not have too small or too large ligands - min_max_ligand: tuple[int, int] = (200, 800) - # priority columns to use for scoring systems with a weight attached to each column - test_additional_criteria: list[list[Any]] = field( - default_factory=lambda: [ - ["system_pass_validation_criteria", "==", "True"], - ["system_pass_statistics_criteria", "==", "True"], - ["biounit_num_ligands", "<=", 20], - ] - ) - priority_columns: dict[str, float] = field( - default_factory=lambda: { - "system_ligand_has_cofactor": -40, - "leakage_count": -1, - } - ) - - -_map = { - "split": SplitConfig, -} - - -def _clean_to_python(cfg: Any) -> Any: - """ - Recursively convert an omegaconf object to a plain - python dict. Account for ListConfig and DictConfig - in the nesting. - - Parameters - ---------- - cfg : Any - omegaconf container or primitive - """ - if isinstance(cfg, DictConfig): - return {k: _clean_to_python(v) for k, v in cfg.items()} - elif isinstance(cfg, ListConfig): - return [_clean_to_python(v) for v in cfg] - else: - return cfg - - -def get_config_hash(config_obj: Any) -> str: - """ - Get a unique string representation of the config - passed to a splitting run. - - Parameters - ---------- - config_obj : dict | dataclass | DictConfig - the configuration to hash - - Returns - ------- - config_hash : str - the hash of the configuration - """ - if isinstance(config_obj, dict): - contents = config_obj - elif isinstance(config_obj, DictConfig): - contents = _clean_to_python(config_obj) - else: - contents = config_obj.__dict__ - config_hash = md5(dumps(contents, sort_keys=True).encode("utf-8")).hexdigest() - return config_hash - - -def get_default_config() -> DictConfig: - default = DictConfig( - OmegaConf.merge( - { - "split": OmegaConf.structured(SplitConfig()), - } - ) - ) - return default - - -def get_config(config_contents: str) -> DictConfig: - default = get_default_config() - from_file = DictConfig(OmegaConf.load(StringIO(config_contents))) - cfg = OmegaConf.merge(default, from_file) - return DictConfig({str(k): _map[str(k)](**v) for k, v in cfg.items()}) - - -def find_neighbors_upto_specific_depth( - graph: nk.graph.Graph, depth: int, target_nodes: set[int] -) -> set[int]: - """ - Find neighbors of a set of nodes - - Parameters - ---------- - graph : nk.graph.Graph - graph of systems - depth : int - search distance - target_nodes: set[int] - nodes of interest - - Returns - ------- - Neighbors of all nodes - """ - nodes_to_deleak = copy(target_nodes) - neighbors = set() - for depth in range(depth): - next_nodes_to_deleak = { - j for i in nodes_to_deleak for j in graph.iterNeighbors(i) - } - nodes_to_deleak - neighbors |= next_nodes_to_deleak - nodes_to_deleak = next_nodes_to_deleak - return neighbors - - -def deleak_entry_nk_single( - system_id: str, - cluster_members: set[str], - graphs: list[nk.graph.Graph], - graph_configs: list[GraphConfig], - vertex_mappings: list[dict[str, int]], - vertex_ids: list[list[str]], -) -> set[str]: - leaked_systems = set(cluster_members) - {system_id} - for graph, graph_config, system_id_to_vertex, vertex_ids_x in zip( - graphs, graph_configs, vertex_mappings, vertex_ids - ): - if system_id not in system_id_to_vertex: - continue - leaked_neighbors = find_neighbors_upto_specific_depth( - graph, graph_config.depth, {system_id_to_vertex[system_id]} - ) - # those neighbors are leaky - leaked_systems.update({vertex_ids_x[x] for x in leaked_neighbors}) - # the cluster + neighbors needs to be removed if that system is chosen - return leaked_systems - - -def prep_data_for_desired_properties( - data_dir: Path, - cfg: DictConfig, - selected_systems: set[str] | None = None, -) -> tuple[pd.DataFrame, dict[str, set[str]]]: - """ - Load data and add annotations relevant for splitting - - Parameters - ---------- - cfg : DictConfig - splitting config - - Returns - ------- - tuple[pd.DataFrame, dict[str, set[str]]] - entries annotations, mapping of nonredundant systems to all systems - """ - LOG.info(OmegaConf.to_yaml(cfg)) - - all_entries_present = set( - pd.read_csv(data_dir / "dbs" / "subdbs" / "holo_ids.csv")["pdb_id"] - ) - - filters = [ - ("system_type", "==", "holo"), - ("system_num_protein_chains", "<=", 5), - ("system_num_ligand_chains", "<=", 5), - ("entry_pdb_id", "in", all_entries_present), - ] - - # if selected_systems is not None, only load those systems - if selected_systems is not None: - filters.append(("system_id", "in", selected_systems)) - - entries = pd.read_parquet( - data_dir / "index" / "annotation_table.parquet", - filters=filters, - ) - LOG.info(f"loaded {entries['system_id'].nunique()} systems from annotation table") - nonredundant_to_all = defaultdict(set) - for system_id, unique_id in zip(entries["system_id"], entries["uniqueness"]): - nonredundant_to_all[unique_id].add(system_id) - entries = entries.sort_values("system_biounit_id").drop_duplicates( - "uniqueness" - ) # after this point there's only one row per system - all_system_ids = set(entries["system_id"]) - - LOG.info(f"loaded {len(all_system_ids)} nonredundant systems from annotation table") - - entries["system_pass_statistics_criteria"] = ( - (entries["system_proper_num_pocket_residues"] >= cfg.split.min_max_pocket[0]) - & (entries["system_proper_num_pocket_residues"] <= cfg.split.min_max_pocket[1]) - & (entries["system_proper_num_interactions"] >= cfg.split.min_max_pli[0]) - & (entries["system_proper_num_interactions"] <= cfg.split.min_max_pli[1]) - & ( - entries["system_proper_ligand_max_molecular_weight"] - >= cfg.split.min_max_ligand[0] - ) - & ( - entries["system_proper_ligand_max_molecular_weight"] - <= cfg.split.min_max_ligand[1] - ) - ) - entries["system_pass_validation_criteria"] = ( - entries["system_pass_validation_criteria"].fillna(False).astype(bool) - ) - LOG.info( - f"{entries['system_pass_validation_criteria'].sum()} systems pass validation criteria" - ) - LOG.info( - f"{entries['system_pass_statistics_criteria'].sum()} systems pass statistics criteria" - ) - entries["proto_test"] = entries.eval( - " & ".join( - [f"({k} {op} {v})" for k, op, v in cfg.split.test_additional_criteria] - ) - ) - LOG.info( - f"{len(entries[entries['proto_test']].index)} systems pass quality, statistics, and additional filters" - ) - - apo_links = pd.read_parquet( - data_dir / "links" / "kind=apo" / "links.parquet", - columns=["reference_system_id"], - ) - assert apo_links is not None, "apo_links is None" - num_apo_links = apo_links.groupby("reference_system_id").size() - LOG.info(f"num_apo_links has {len(num_apo_links)} elements") - - pred_links = pd.read_parquet( - data_dir / "links" / "kind=pred" / "links.parquet", - columns=["reference_system_id"], - ) - assert pred_links is not None, "pred_links is None" - num_pred_links = pred_links.groupby("reference_system_id").size() - LOG.info(f"num_pred_links has {len(num_pred_links)} elements") - - entries["system_has_apo"] = entries["system_id"].map( - lambda x: num_apo_links.get(x, 0) > 0 - ) - entries["system_has_pred"] = entries["system_id"].map( - lambda x: num_pred_links.get(x, 0) > 0 - ) - entries["system_has_apo_or_pred"] = ( - entries["system_has_apo"] | entries["system_has_pred"] - ) - return entries, nonredundant_to_all - - -def load_graphs( - data_dir: Path, - systems: set[str], - cfg: DictConfig, -) -> tuple[list[nk.graph.Graph], list[dict[str, int]], list[list[str]]]: - """ - Load graph into networkit graph - - Parameters - ---------- - data_dir : Path, - graph_config : GraphConfig - - Returns - ------- - tuple[list[nk.graph.Graph], list[dict[str, int]]] - similarity graph, vertex mapping - """ - graphs = [] - vertex_mappings = [] - vertex_ids = [] - graph_dir = data_dir / "graph_queries" - graph_dir.mkdir(exist_ok=True, parents=True) - - for graph_config in tqdm(cfg.split.graph_configs): - graph_file = ( - graph_dir / f"{graph_config.metric}_{graph_config.threshold}.parquet" - ) - if graph_file.is_file(): - df = pd.read_parquet(graph_file) - else: - df = scores.query_protein_similarity( - search_db="holo", - columns=["query_system", "target_system"], - filters=[ - ("similarity", ">=", graph_config.threshold), - ("metric", "==", graph_config.metric), - ("query_system", "in", systems), - ("target_system", "in", systems), - ], - ) - df.to_parquet(graph_file, index=False) - LOG.info(f"Loaded {graph_config.metric} similarity dataframe") - system_ids = set(df.query_system.unique()).union(set(df.target_system)) - system_ids_cat = pd.CategoricalDtype(categories=list(system_ids)) - graph, system_ids_cat = clusters.make_nk_graph( - df, len(system_ids), system_ids_cat, directed=False, weighted=False - ) - - LOG.info(f"Built graph for {graph_config.metric}") - vertex_mapping = {v: idx for idx, v in enumerate(system_ids_cat.categories)} - del df - graphs.append(graph) - vertex_mappings.append(vertex_mapping) - vertex_ids.append(list(system_ids_cat.categories)) - LOG.info(f"Built graph for {graph_config.metric}") - LOG.info(f"Graph has {graph.numberOfNodes()} nodes") - return graphs, vertex_mappings, vertex_ids - - -def get_sampling_clusters( - cfg: DictConfig, data_dir: Path, entries: pd.DataFrame -) -> tuple[dict[str, set[str]], dict[str, str], pd.DataFrame, set[str]]: - """ - Get sampling clusters - - Parameters - ---------- - data_dir : Path - entries : pd.DataFrame - - Returns - ------- - tuple[ - dict[str, set], dict[str, str], - pd.DataFrame, set[str]] - (test-sampling-cluster-to-systems dictionary, - test-systems-to-sampling-cluster dictionary, - entries annotations, - test-system-ids, - """ - sampling_cluster_file = ( - data_dir - / "clusters" - / f"cluster={cfg.split.test_cluster_cluster}" - / f"directed={cfg.split.test_cluster_directed}" - / f"metric={cfg.split.test_cluster_metric}" - / f"threshold={cfg.split.test_cluster_threshold}" - / "data.parquet" - ) - cluster_pq = pd.read_parquet(sampling_cluster_file) - labels = dict(zip(cluster_pq["system_id"], cluster_pq["label"])) - LOG.info( - f"loaded {len(set(labels.values()))} {cfg.split.test_cluster_cluster} clusters for sampling" - ) - entries["cluster"] = entries["system_id"].map(labels) - - cluster_to_size = Counter(entries["cluster"]) - system_to_cluster = dict(zip(entries["system_id"], entries["cluster"])) - cluster_to_systems = defaultdict(set) - for s in system_to_cluster: - cluster_to_systems[system_to_cluster[s]].add(s) - - val_cluster_file = ( - data_dir - / "clusters" - / f"cluster={cfg.split.val_cluster_cluster}" - / f"directed={cfg.split.val_cluster_directed}" - / f"metric={cfg.split.val_cluster_metric}" - / f"threshold={cfg.split.val_cluster_threshold}" - / "data.parquet" - ) - cluster_pq = pd.read_parquet(val_cluster_file) - labels = dict(zip(cluster_pq["system_id"], cluster_pq["label"])) - LOG.info( - f"loaded {len(set(labels.values()))} {cfg.split.val_cluster_cluster} clusters for splitting train and val" - ) - entries["cluster_for_val_split"] = entries["system_id"].map(labels) - - entries["split"] = "train" - entries.loc[entries["proto_test"], "split"] = "proto-test" - - test_systems = set( - row.system_id - for _, row in tqdm( - entries[entries["proto_test"]][["system_id", "cluster"]].iterrows() - ) - if cluster_to_size[row["cluster"]] >= cfg.split.min_test_cluster_size - ) - LOG.info(f"found {len(test_systems)} test systems") - - return ( - cluster_to_systems, - system_to_cluster, - entries, - test_systems, - ) - - -def remove_high_degree_systems( - graphs: nk.graph.Graph, - max_test_leakage_count: int, - test_systems: set[str], - vertex_mappings: list[dict[str, int]], -) -> set[str]: - """ - Prune system id list to remove high degree nodes - - Parameters - ---------- - graphs : nk.graph.Graph - Similarity graph - max_test_leakage_count : int - Maximum leakge allowed in proto-test systems - test_systems : set[str] - test systems selected for deleaking - vertex_mappings : dict[str, str] - systems id to vertex dictionary - - Returns - ------- - set[str] - test systems selected for deleaking - """ - ignore_systems = set() - for system_id in tqdm(test_systems): - if ( - max( - [ - graphs[idx].degreeOut(vertex_mapping[system_id]) - if system_id in vertex_mapping - else 0 - for idx, vertex_mapping in enumerate(vertex_mappings) - ] - ) - > max_test_leakage_count - ): - ignore_systems.add(system_id) - test_systems = test_systems.difference(ignore_systems) - LOG.info( - f"found {len(test_systems)} test systems after removing by first degree neighbor leakage count" - ) - return test_systems - - -def prioritize_test_sample( - cfg: DictConfig, - entries: pd.DataFrame, - system_id_to_leakage: dict[str, set[str]], - test_systems: set[str], - cluster_to_systems: dict[str, set[str]], - system_to_cluster: dict[str, str], -) -> tuple[dict[str, set[str]], set[str]]: - """ - Prioritize test systems to ensure selected clusters met a certain criteria. - - Minimum cluster size and doesn't have more than a \ - specified number of potential leaky systems. - - We are prioritizing representatives that have have: - - high apo links - - has binding affinity - - high mms links - - low leaky count - - Parameters - ---------- - cfg : DictConfig - Config dictionary - entries : pd.DataFrame - entries annotation - system_id_to_leakage : dict[str, set[str]] - test system id mapped to leakage - test_systems : set[str] - test system ids - cluster_to_systems : dict[str, set[str]] - cluster ids mapped to sets of system ids - system_to_cluster : dict[str, str] - system id mapped to cluster ids - - Returns - ------- - tuple[dict[str, set[str]], set[str]] - new_system_id_cluster_dict, test_system_ids - system ids mapped to cluster of nodes marked for removal, test system ids - """ - entries["leakage_count"] = entries["system_id"].map( - lambda x: len( - system_id_to_leakage.get(x, cluster_to_systems[system_to_cluster[x]]) - ) - ) - test_data = entries[entries["system_id"].isin(test_systems)] - - test_data = test_data[ - (test_data["leakage_count"] >= cfg.split.min_test_leakage_count) - & (test_data["leakage_count"] <= cfg.split.max_test_leakage_count) - ] - LOG.info( - f"found {len(set(test_data['system_id']))} test systems after removing by second pass neighbor leakage count" - ) - - test_data["system_score"] = ( - test_data[list(cfg.split.priority_columns)] - .mul(cfg.split.priority_columns) - .sum(axis=1) - ) - test_data["cluster_score"] = test_data.groupby("cluster")["system_score"].transform( - "max" - ) - test_data = ( - test_data.sort_values("system_score", ascending=False) - .groupby(["entry_pdb_id", "system_proper_unique_ccd_codes"]) - .head(cfg.split.num_per_entry_pdb_id_and_unique_ccd_codes) - .reset_index(drop=True) - ) - test_data = ( - test_data.sort_values( - ["cluster_score", "system_score"], - ascending=[False, False], - ) - .groupby("cluster", sort=False) - .head(cfg.split.num_test_representatives) - .groupby("cluster") - .apply(lambda x: x.sort_values("system_score", ascending=False)) - .reset_index(drop=True) - ) - all_test_system_ids = test_data["system_id"].tolist() - max_removed = int(cfg.split.max_removed_fraction * entries["system_id"].nunique()) - test_system_ids: set[str] = set() - to_remove: set[str] = set() - for x in all_test_system_ids: - if len(test_system_ids) < cfg.split.num_test: - test_system_ids.add(x) - to_remove |= system_id_to_leakage.get(x, set()) - if len(to_remove) > max_removed: - remaining = set(all_test_system_ids).difference(test_system_ids) - test_clusters = set(system_to_cluster[x] for x in test_system_ids) - for x in remaining: - if system_to_cluster[x] in test_clusters: - test_system_ids.add(x) - break - LOG.info( - f"test_data after max_test of {cfg.split.num_test}: {len(test_system_ids)}" - ) - return entries, test_system_ids - - -def assign_split_membership( - cfg: DictConfig, - data_dir: Path, - entries: pd.DataFrame, - nonredundant_to_all: dict[str, set[str]], - test_system_ids: set[str], - system_id_to_leakage: dict[str, set[str]], - split_path: Path, -) -> pd.DataFrame: - """ - Assign system ids to train, val, test and \ - marked others for removal. - - - Parameters - ---------- - data_dir : Path - Data directory - entries : pd.DataFrame - entries annotations - mms_df : pd.DataFrame - matched-molecular series dataframe - test_system_ids : set[str] - set of test systems ids - system_id_to_leakage : dict[str, set[str]] - Dictionary of test systems mapped to leaked system - relpath : str - Relative path to save splits - - Returns - ------- - pd.DataFrame - Dataframe of splits - """ - LOG.info(f"have {len(test_system_ids)} test system IDs") - pdb_id_to_systems = ( - entries.groupby("entry_pdb_id")["system_id"].apply(set).to_dict() - ) - - remove_from_train = ( - set.union( - *( - system_id_to_leakage.get(system_id, set()) - for system_id in test_system_ids - ) - ) - - test_system_ids - ) - LOG.info(f"found {len(remove_from_train)} entries to remove from train") - - # Add back MMS of test systems present in remove_from_train - quality_test_removed = (test_system_ids.union(remove_from_train)).intersection( - entries[entries["system_pass_validation_criteria"]]["system_id"] - ) - mms_df = pd.read_parquet( - data_dir / "mmp/plinder_mmp_series.parquet", - filters=[("system_id", "in", quality_test_removed)], - ) - mms_df["system_score"] = mms_df.groupby("system_id")["congeneric_id"].transform( - lambda x: x.nunique() - ) - system_plindex = entries.drop_duplicates(subset=["system_id"]).reset_index( - drop=True - ) - system_to_entry_pdb_id = dict( - zip(system_plindex["system_id"], system_plindex["entry_pdb_id"]) - ) - mms_df["entry_pdb_id"] = mms_df["system_id"].map(system_to_entry_pdb_id) - system_to_ligand_ccd_codes = dict( - zip( - system_plindex["system_id"], - system_plindex["system_proper_unique_ccd_codes"], - ) - ) - mms_df["system_proper_unique_ccd_codes"] = mms_df["system_id"].map( - system_to_ligand_ccd_codes - ) - - # TODO: should we better count for MMS uniqueness only when - # system_proper_unique_ccd_codes is different and ignore entry_pdb_id here? - mms_df["unique_id"] = ( - mms_df["entry_pdb_id"] + "__" + mms_df["system_proper_unique_ccd_codes"] - ) - mms_count = mms_df.groupby("congeneric_id")["unique_id"].nunique() - mms_df["mms_unique_count_in_test"] = mms_df["congeneric_id"].map(mms_count) - good_mms_systems = set( - mms_df[ - mms_df["mms_unique_count_in_test"] >= cfg.split.mms_unique_quality_count - ]["system_id"] - ) - test_congeneric_ids = set( - mms_df[(mms_df["system_id"].isin(test_system_ids))]["congeneric_id"] - ) - test_ccd_codes = set( - entries[entries["system_id"].isin(test_system_ids)][ - "system_proper_unique_ccd_codes" - ] - ) - to_add = set( - mms_df[ - (mms_df["congeneric_id"].isin(test_congeneric_ids)) - & (~mms_df["system_proper_unique_ccd_codes"].isin(test_ccd_codes)) - ] - .sort_values("system_score", ascending=False) - .groupby("unique_id") - .head(cfg.split.num_per_entry_pdb_id_and_unique_ccd_codes) - .reset_index(drop=True)["system_id"] - ).intersection(good_mms_systems) - LOG.info(f"found {len(to_add)} MMS systems to add back") - test_system_ids |= to_add - remove_from_train = ( - set.union( - *( - system_id_to_leakage.get(system_id, set()) - for system_id in test_system_ids - ) - ) - - test_system_ids - ) - LOG.info( - f"found {len(remove_from_train)} entries to remove from train after adding back MMS" - ) - - entries["split"] = "train" - entries.loc[entries["system_id"].isin(test_system_ids), "split"] = "test" - entries.loc[ - (entries["split"] == "train") & entries["system_id"].isin(remove_from_train), - "split", - ] = "removed" - - # Group all train systems by their validation clusters - entries["system_score_val"] = ( - 2 * entries["system_pass_validation_criteria"] - + entries["system_pass_statistics_criteria"] - ) - train_val_clusters = ( - entries[entries["split"] == "train"] - .sort_values("system_score_val", ascending=False) - .groupby("cluster_for_val_split")["system_id"] - .apply(list) - .to_dict() - ) - passing_statistics_criteria = set( - entries[entries["system_pass_statistics_criteria"]]["system_id"] - ) - passing_validation_criteria = set( - entries[entries["system_pass_validation_criteria"]]["system_id"] - ) - # Sort clusters by size - cluster_order = sorted(train_val_clusters, key=lambda x: len(train_val_clusters[x])) - - # Find the starting index for clusters that meet the minimum size - start_cluster_index = next( - ( - i - for i, x in enumerate(cluster_order) - if len(train_val_clusters[x]) >= cfg.split.min_val_cluster_size - ), - len(cluster_order), - ) - - val_system_ids = [] - remove_ids = set() - - for cluster in cluster_order[start_cluster_index:]: - systems = train_val_clusters[cluster] - - if all(x not in passing_validation_criteria for x in systems) or all( - x not in passing_statistics_criteria for x in systems - ): - # If we don't have enough valid systems to meet the minimum size, skip this cluster - continue - - val_system_ids.extend(systems[: cfg.split.num_val_representatives]) - - # Remove all systems with this cluster ID from train - remove_ids.update(systems) - - if len(val_system_ids) >= cfg.split.num_val: - break - remove_ids -= set(val_system_ids) - LOG.info( - f"val_system_ids after max_val of {cfg.split.num_val}: {len(val_system_ids)}" - ) - - # Remove val PDB IDs - for x in val_system_ids: - remove_ids |= pdb_id_to_systems[x.split("__")[0]] - remove_ids -= set(val_system_ids) - - entries.loc[entries["system_id"].isin(set(val_system_ids)), "split"] = "val" - LOG.info(f"Additional {len(remove_ids)} to be removed due to val") - entries.loc[entries["system_id"].isin(remove_ids), "split"] = "removed" - - # Add back systems in removed with novel ligands compared to train - train_val_ligand_clusters = set( - entries[entries["split"].isin(["train", "val"])][ - f"{cfg.split.ligand_cluster_metric}__{cfg.split.ligand_cluster_threshold}__weak__component" - ] - ) - removed_ligand_clusters = set( - entries[ - (entries["split"] == "removed") - & (entries["system_pass_validation_criteria"]) - & (entries["system_pass_statistics_criteria"]) - ][ - f"{cfg.split.ligand_cluster_metric}__{cfg.split.ligand_cluster_threshold}__weak__component" - ] - ) - novel_ligand_clusters = removed_ligand_clusters - train_val_ligand_clusters - test_ccd_codes = set( - entries[entries["split"] == "test"]["system_proper_unique_ccd_codes"] - ) - # TODO: should we group here only by "system_proper_unique_ccd_codes" - # to only be adding a novel ligand once? - # Here it can add as many as there are but from different PDB? - novel_ligand_systems = set( - entries[ - entries[ - f"{cfg.split.ligand_cluster_metric}__{cfg.split.ligand_cluster_threshold}__weak__component" - ].isin(novel_ligand_clusters) - & (~entries["system_proper_unique_ccd_codes"].isin(test_ccd_codes)) - & (entries["split"] == "removed") - & (entries["system_pass_validation_criteria"]) - & (entries["system_pass_statistics_criteria"]) - ] - .groupby(["entry_pdb_id", "system_proper_unique_ccd_codes"]) - .head(cfg.split.num_per_entry_pdb_id_and_unique_ccd_codes) - .groupby("cluster") - .head(cfg.split.num_test_representatives) - .reset_index(drop=True)["system_id"] - ) - LOG.info(f"Found {len(novel_ligand_systems)} novel ligand systems in removed") - to_remove_from_train_val: set[str] = set() - to_add_to_test: set[str] = set() - for x in novel_ligand_systems: - if x in system_id_to_leakage: - to_remove_from_train_val.update(system_id_to_leakage[x]) - to_add_to_test.add(x) - to_remove_from_train_val = to_remove_from_train_val.intersection( - set(entries[entries["split"].isin(["train", "val"])]["system_id"]) - ) - LOG.info( - f"Found {len(to_add_to_test)} systems to add to test and {len(to_remove_from_train_val)} systems to remove from train/val due to novel ligands" - ) - entries.loc[entries["system_id"].isin(to_add_to_test), "split"] = "test" - entries.loc[ - (entries["system_id"].isin(to_remove_from_train_val)) - & (entries["split"].isin(["train", "val"])), - "split", - ] = "removed" - - final = entries[ - [ - "system_id", - "uniqueness", - "split", - "cluster", - "cluster_for_val_split", - "system_pass_validation_criteria", - "system_pass_statistics_criteria", - "system_proper_num_ligand_chains", - "system_proper_num_pocket_residues", # "system_proper_pocket_num_residues", - "system_proper_num_interactions", - "system_proper_ligand_max_molecular_weight", - "system_has_binding_affinity", - "system_has_apo_or_pred", - ] - ].reset_index(drop=True) - mask = final["split"] == "train" - final.loc[mask, "system_id"] = final.loc[mask, "uniqueness"].map( - nonredundant_to_all - ) - final.loc[~mask, "system_id"] = final.loc[~mask, "system_id"].map(lambda x: [x]) - final = final.explode("system_id").sort_values("system_id") - for k, v in final.value_counts("split").items(): - LOG.info(f"final system splits {k} {v}") - LOG.info(f"writing out final system splits {len(final.index)} records") - final.to_parquet(split_path, index=False) - return final - - -def split( - *, - data_dir: Path, - cfg: DictConfig, - relpath: str, - selected_systems: set[str] | None = None, -) -> pd.DataFrame: - OmegaConf.save(config=cfg, f=data_dir / "splits" / f"split_{relpath}.yaml") - - entries, nonredundant_to_all = prep_data_for_desired_properties( - data_dir=data_dir, cfg=cfg, selected_systems=selected_systems - ) - - ( - cluster_to_systems, - system_to_cluster, - entries, - test_systems, - ) = get_sampling_clusters(cfg=cfg, data_dir=data_dir, entries=entries) - - pdb_id_to_systems = ( - entries.groupby("entry_pdb_id")["system_id"].apply(set).to_dict() - ) - LOG.info(f"loaded {len(pdb_id_to_systems)} pdb_id to system_id mappings") - - graphs, vertex_mappings, vertex_ids = load_graphs( - data_dir=data_dir, systems=set(entries["system_id"]), cfg=cfg - ) - low_degree_test_systems = remove_high_degree_systems( - graphs=graphs, - max_test_leakage_count=cfg.split.max_test_leakage_count, - test_systems=test_systems, - vertex_mappings=vertex_mappings, - ) - system_id_to_leakage = {} - for system_id in tqdm(low_degree_test_systems): - system_id_to_leakage[system_id] = deleak_entry_nk_single( - system_id=system_id, - cluster_members=cluster_to_systems[system_to_cluster[system_id]], - graphs=graphs, - graph_configs=cfg.split.graph_configs, - vertex_mappings=vertex_mappings, - vertex_ids=vertex_ids, - ).union(pdb_id_to_systems[system_id.split("__")[0]]) - set([system_id]) - - entries, test_system_ids = prioritize_test_sample( - cfg=cfg, - entries=entries, - system_id_to_leakage=system_id_to_leakage, - test_systems=low_degree_test_systems, - cluster_to_systems=cluster_to_systems, - system_to_cluster=system_to_cluster, - ) - - for system_id in test_system_ids: - if system_id not in system_id_to_leakage: - system_id_to_leakage[system_id] = deleak_entry_nk_single( - system_id=system_id, - cluster_members=cluster_to_systems[system_to_cluster[system_id]], - graphs=graphs, - graph_configs=cfg.split.graph_configs, - vertex_mappings=vertex_mappings, - vertex_ids=vertex_ids, - ).union(pdb_id_to_systems[system_id.split("__")[0]]) - set([system_id]) - (data_dir / "splits").mkdir(exist_ok=True) - split_path = data_dir / "splits" / f"split_{relpath}.parquet" - return assign_split_membership( - cfg=cfg, - data_dir=data_dir, - entries=entries, - nonredundant_to_all=nonredundant_to_all, - test_system_ids=test_system_ids, - system_id_to_leakage=system_id_to_leakage, - split_path=split_path, - ) diff --git a/src/plinder/data/structure/__init__.py b/src/plinder/data/structure/__init__.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/data/structure/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/src/plinder/data/structure/atoms.py b/src/plinder/data/structure/atoms.py deleted file mode 100644 index 1998efc5a..000000000 --- a/src/plinder/data/structure/atoms.py +++ /dev/null @@ -1,9 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - -LOG.warning( - "This module is deprecated. Please use plinder.core.structure.atoms instead." -) diff --git a/src/plinder/data/structure/contacts.py b/src/plinder/data/structure/contacts.py deleted file mode 100644 index 665d4d77a..000000000 --- a/src/plinder/data/structure/contacts.py +++ /dev/null @@ -1,9 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - -LOG.warning( - "This module is deprecated. Please use plinder.core.structure.contacts instead." -) diff --git a/src/plinder/data/utils/__init__.py b/src/plinder/data/utils/__init__.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/data/utils/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/src/plinder/data/utils/annotations/__init__.py b/src/plinder/data/utils/annotations/__init__.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/data/utils/annotations/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/src/plinder/data/utils/annotations/aggregate_annotations.py b/src/plinder/data/utils/annotations/aggregate_annotations.py deleted file mode 100644 index cadaf4ccf..000000000 --- a/src/plinder/data/utils/annotations/aggregate_annotations.py +++ /dev/null @@ -1,1484 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import gzip -import re -import typing as ty -from collections import Counter, defaultdict -from dataclasses import dataclass -from functools import cached_property -from pathlib import Path - -import networkx as nx -import pandas as pd -from ost import io, mol -from PDBValidation.ValidationFactory import ValidationFactory -from plip.basic import config -from posebusters import PoseBusters -from pydantic import BeforeValidator, Field -from rdkit import RDLogger - -from plinder.core.utils.config import get_config -from plinder.core.utils.log import setup_logger -from plinder.data.utils.annotations.get_ligand_validation import ( - EntryValidation, - ResidueListValidation, - ResidueValidationThresholds, -) -from plinder.data.utils.annotations.interaction_utils import ( - get_covalent_connections, - get_symmetry_mate_contacts, -) -from plinder.data.utils.annotations.interface_gap import annotate_interface_gaps -from plinder.data.utils.annotations.ligand_utils import Ligand, validate_chain_residue -from plinder.data.utils.annotations.protein_utils import ( - Chain, - detect_ligand_chains, - get_chain_external_mappings, - get_entry_info, - read_mmcif_container, -) -from plinder.data.utils.annotations.save_utils import ( - save_cif_file, - save_ligands, - save_pdb_file, -) -from plinder.data.utils.annotations.utils import DocBaseModel - -LOG = setup_logger(__name__) -RDLogger.DisableLog("rdApp.*") -ECOD_DATA = None - -# Ignore Biolip artifacts -config.biolip_list = [] - - -SymmetryMateContacts = ty.Annotated[ - dict[tuple[str, int], dict[tuple[str, int], set[int]]], - BeforeValidator(validate_chain_residue), - Field(default_factory=dict), -] - - -def remove_alphabets(x: str) -> int: - """Turn alphanumeric to integer - - Parameters - ---------- - x : str - Alphanumeric string - - Returns - ------- - int - """ - - return int(re.sub("[^0-9]", "", x)) - - -@dataclass -class QualityCriteria: - max_entry_resolution: float = 3.5 - max_entry_r: float = 0.4 - max_entry_rfree: float = 0.45 - max_entry_r_minus_rfree: float = 0.05 - ligand_max_num_unresolved_heavy_atoms: int = 0 - ligand_max_alt_count: int = 1 - ligand_min_average_occupancy: float = 0.8 - ligand_min_average_rscc: float = 0.8 - ligand_max_average_rsr: float = 0.3 - ligand_max_percent_outliers_clashes: float = 0 - ligand_max_fraction_atoms_with_crystal_contacts: float = 0 - pocket_max_num_unresolved_heavy_atoms: int = 0 - pocket_max_alt_count: int = 1 - pocket_min_average_occupancy: float = 0.8 - pocket_min_average_rscc: float = 0.8 - pocket_max_average_rsr: float = 0.3 - pocket_max_percent_outliers_clashes: int = 100 - - -class System(DocBaseModel): - pdb_id: str = Field(description="__PDB ID") - biounit_id: str = Field(description="Biounit ID") - ligands: list[Ligand] = Field(description="__List of Ligands in a systems") - ligand_validation: ResidueListValidation | None = Field( - default=None, - description="__Validation object for the ligand residues in the system", - ) - pocket_validation: ResidueListValidation | None = Field( - default=None, description="__Validation object for the system's pocket residues" - ) - pass_criteria: bool | None = Field( - default=None, description="__Passes quality criteria" - ) # TODO: remove as attribute and have as function - - """ - This class defines a system which includes a protein-ligand complex - and it's neighboring ligands and protein residues - - """ - - def proper_ligands(self) -> list[Ligand]: - return [ligand for ligand in self.ligands if ligand.is_proper] - - @cached_property - def protein_chains_asym_id(self) -> list[str]: - """ - Interacting protein chains of the system - """ - return sorted( - set( - chain - for ligand in self.ligands - for chain in ligand.protein_chains_asym_id - ) - ) - - @cached_property - def id_no_biounit(self) -> str: - """ - ID of the system without the biounit - """ - return "__".join( - [ - self.pdb_id, - "_".join(x.split(".")[1] for x in self.protein_chains_asym_id), - "_".join(x.split(".")[1] for x in self.ligand_chains), - ] - ) - - @cached_property - def ligand_chains(self) -> list[str]: - """ - Ligand chains of the system - """ - return [f"{ligand.instance}.{ligand.asym_id}" for ligand in self.ligands] - - @cached_property - def num_pocket_residues(self) -> int: - """ - Number of pocket residues of the system - """ - return sum(l.num_pocket_residues for l in self.ligands) - - @cached_property - def proper_num_pocket_residues(self) -> int: - """ - Number of pocket residues of the system excluding ions and artifacts - """ - return sum(l.num_pocket_residues for l in self.proper_ligands()) - - @cached_property - def num_interactions(self) -> int: - """ - Number of interactions of the system - """ - return sum(l.num_interactions for l in self.ligands) - - @cached_property - def proper_num_interactions(self) -> int: - """ - Number of interactions of the system - """ - return sum(l.num_interactions for l in self.proper_ligands()) - - @cached_property - def num_unique_interactions(self) -> int: - """ - Number of unique interactions of the system - """ - return sum(l.num_unique_interactions for l in self.ligands) - - @cached_property - def proper_num_unique_interactions(self) -> int: - """ - Number of unique interactions of the system - """ - return sum(l.num_unique_interactions for l in self.proper_ligands()) - - @cached_property - def num_covalent_ligands(self) -> int: - """ - Number of covalent ligands of the system - """ - return sum(ligand.is_covalent for ligand in self.ligands) - - @cached_property - def proper_num_covalent_ligands(self) -> int: - """ - Number of covalent ligands of the system - """ - return sum(ligand.is_covalent for ligand in self.proper_ligands()) - - @cached_property - def id(self) -> str: - """ - ID of the system - """ - return "__".join( - [ - self.pdb_id, - self.biounit_id, - "_".join(self.protein_chains_asym_id), - "_".join(self.ligand_chains), - ] - ) - - @cached_property - def system_type(self) -> str: - """ - Type of the system (one of: holo, ion, artifact) - """ - if any(not l.is_ion and not l.is_artifact for l in self.ligands): - return "holo" - elif any(l.is_ion for l in self.ligands): - return "ion" - else: - return "artifact" - - @cached_property - def has_kinase_inhibitor(self) -> bool: - """ - Whether the system has a kinase inhibitor - """ - return any(l.is_kinase_inhibitor for l in self.ligands) - - @cached_property - def has_binding_affinity(self) -> bool: - """ - Whether any ligand in the system has a binding affinity from BindingDB - """ - return any(l.binding_affinity is not None for l in self.ligands) - - @cached_property # TODO: change this to exclude residues only interacting with artifacts or ions - def pocket_residues(self) -> dict[str, dict[int, str]]: - """ - __Pockets residues of the system - """ - all_residues: dict[str, dict[int, str]] = defaultdict(dict) - for ligand in self.ligands: - ligand_pocket_residues = ligand.pocket_residues - for chain in ligand_pocket_residues: - all_residues[chain].update(ligand_pocket_residues[chain]) - return all_residues - - @cached_property - def interactions(self) -> dict[str, dict[int, list[str]]]: - """ - __Interactions of the system - """ - all_interactions: dict[str, dict[int, list[str]]] = defaultdict( - lambda: defaultdict(list) - ) - for ligand in self.ligands: - if ligand.is_artifact: - continue - for chain in ligand.interactions: - for residue in ligand.interactions[chain]: - all_interactions[chain][residue].extend( - ligand.interactions[chain][residue] - ) - return all_interactions - - @cached_property - def interactions_counter(self) -> dict[str, dict[int, ty.Counter[str]]]: - """ - __Counter of interactions of the system - """ - interactions_counter: dict[str, dict[int, ty.Counter[str]]] = {} - for chain in self.interactions: - interactions_counter[chain] = {} - for residue in self.interactions[chain]: - interactions_counter[chain][residue] = Counter( - self.interactions[chain][residue] - ) - return interactions_counter - - def format_chains( - self, - chain_type: str, - chains: dict[str, Chain], - ) -> dict[str, ty.Any]: - if chain_type == "protein": - sub_chains = self.protein_chains_asym_id - elif chain_type == "ligand": - sub_chains = self.ligand_chains - else: - raise ValueError(f"chain_type={chain_type} not understood") - sub_chain_list = [ch.split(".") for ch in sub_chains] - - sub_chains_data = [ - chains[c].format(int(instance)) for instance, c in sub_chain_list - ] - - if len(sub_chains_data) == 0: - return {} - data: dict[str, list[str]] = defaultdict(list) - for sub_chain in sub_chains_data: - for key in sub_chain: - data[f"system_{chain_type}_chains_{key}"].append(sub_chain[key]) - return data - - @cached_property - def num_protein_chains(self) -> int: - """ - Number of interacting protein chains of the system - """ - return len(self.protein_chains_asym_id) - - @cached_property - def proper_num_protein_chains(self) -> int: - """ - Number of interacting protein chains of the system excluding ions and artifacts - """ - return len( - set( - chain - for ligand in self.proper_ligands() - for chain in ligand.protein_chains_asym_id - ) - ) - - @cached_property - def num_ligand_chains(self) -> int: - """ - Number of ligand chains of the system - """ - return len(self.ligands) - - @cached_property - def proper_num_ligand_chains(self) -> int: - """ - Number of ligand chains of the system excluding ions and artifacts - """ - return len(self.proper_ligands()) - - def format_validation( - self, entry_pass_criteria: bool | None, criteria: QualityCriteria - ) -> dict[str, ty.Any]: - data = {} - if self.ligand_validation: - ligand_validation = self.ligand_validation.format() - data.update({f"system_ligand_{k}": v for k, v in ligand_validation.items()}) - if self.pocket_validation: - pocket_validation = self.pocket_validation.format() - data.update({f"system_pocket_{k}": v for k, v in pocket_validation.items()}) - if ( - self.pocket_validation is None - or self.ligand_validation is None - or entry_pass_criteria is None - or not entry_pass_criteria - or data["system_ligand_validation_max_alt_count"] is None - or data["system_ligand_validation_average_occupancy"] is None - or data["system_ligand_validation_average_rscc"] is None - or data["system_ligand_validation_average_rsr"] is None - or data["system_ligand_validation_percent_outliers_clashes"] is None - or data["system_pocket_validation_num_unresolved_heavy_atoms"] is None - or data["system_pocket_validation_max_alt_count"] is None - or data["system_pocket_validation_average_occupancy"] is None - or data["system_pocket_validation_average_rscc"] is None - or data["system_pocket_validation_average_rsr"] is None - or data["system_pocket_validation_percent_outliers_clashes"] is None - ): - self.pass_criteria = False - else: - """ - Quality criteria for the system - """ - quality = [ - # LIGAND - self.num_unresolved_heavy_atoms is not None - and self.num_unresolved_heavy_atoms - <= self.num_covalent_ligands - + criteria.ligand_max_num_unresolved_heavy_atoms, - data["system_ligand_validation_max_alt_count"] - <= criteria.ligand_max_alt_count, - data["system_ligand_validation_average_occupancy"] - >= criteria.ligand_min_average_occupancy, - data["system_ligand_validation_average_rscc"] - >= criteria.ligand_min_average_rscc, - data["system_ligand_validation_average_rsr"] - <= criteria.ligand_max_average_rsr, - data["system_ligand_validation_percent_outliers_clashes"] - <= criteria.ligand_max_percent_outliers_clashes, - self.fraction_atoms_with_crystal_contacts is not None - and self.fraction_atoms_with_crystal_contacts - <= criteria.ligand_max_fraction_atoms_with_crystal_contacts, - # POCKET - data["system_pocket_validation_num_unresolved_heavy_atoms"] - <= criteria.pocket_max_num_unresolved_heavy_atoms, - data["system_pocket_validation_max_alt_count"] - <= criteria.pocket_max_alt_count, - data["system_pocket_validation_average_occupancy"] - >= criteria.pocket_min_average_occupancy, - data["system_pocket_validation_average_rscc"] - >= criteria.pocket_min_average_rscc, - data["system_pocket_validation_average_rsr"] - <= criteria.pocket_max_average_rsr, - data["system_pocket_validation_percent_outliers_clashes"] - <= criteria.pocket_max_percent_outliers_clashes, - ] - self.pass_criteria = all(quality) - data["system_pass_validation_criteria"] = self.pass_criteria - return data - - def format( - self, - chains: dict[str, Chain], - entry_pass_criteria: bool | None, - criteria: QualityCriteria = QualityCriteria(), - ) -> dict[str, ty.Any]: - data: dict[str, ty.Any] = defaultdict(str) - for field, desc_type in self.get_descriptions_and_types().items(): - # blacklist fields that will be added with custom formatters below or that we don't want to add to the plindex - descr = str(desc_type[0]).lstrip().replace("\n", " ") - if descr.startswith("__"): - continue - if not field.startswith("system_"): - name = f"system_{field}" - else: - name = field - data[name] = getattr(self, field, None) - - pocket_mapping = self.get_pocket_domains(chains) - for mapping in pocket_mapping: - data[f"system_pocket_{mapping}"] = pocket_mapping[mapping] - data.update(self.format_validation(entry_pass_criteria, criteria)) - for chain_type in ["protein", "ligand"]: - data.update(self.format_chains(chain_type, chains)) - return data - - @cached_property - def waters(self) -> dict[str, list[int]]: - """ - __Waters interacting (as detected by PLIP) with any of the ligands in the system - """ - waters: dict[str, list[int]] = defaultdict(list) - for ligand in self.ligands: - for chain in ligand.waters: - waters[chain] += ligand.waters[chain] - return waters - - def select_waters(self) -> str: - query = [] - for chain in self.waters: - chain_query = " or ".join(f"rnum={resnum}" for resnum in self.waters[chain]) - query.append(f"(chain='{chain}' and ({chain_query}))") - return " or ".join(query) - - @cached_property - def num_crystal_contacted_residues(self) -> int: - """ - Number of residues from other symmetry mates which are in contact with any ligand in the system. - """ - residues = set() - for ligand in self.ligands: - residues |= set(ligand.crystal_contacts.keys()) - return len(residues) - - @cached_property - def num_atoms_with_crystal_contacts(self) -> int: - """ - Number of atoms in the system ligands which are in contact with residues from other symmetry mates. - """ - return sum(ligand.num_atoms_with_crystal_contacts for ligand in self.ligands) - - @cached_property - def num_heavy_atoms(self) -> int | None: - """ - Number of heavy atoms in the system ligands - """ - if any(ligand.num_heavy_atoms is None for ligand in self.ligands): - return None - return sum( - ligand.num_heavy_atoms - for ligand in self.ligands - if ligand.num_heavy_atoms is not None - ) - - @cached_property - def num_resolved_heavy_atoms(self) -> int | None: - """ - Number of resolved heavy atoms in the system ligands - """ - if any(ligand.num_resolved_heavy_atoms is None for ligand in self.ligands): - return None - return sum( - ligand.num_resolved_heavy_atoms - for ligand in self.ligands - if ligand.num_resolved_heavy_atoms is not None - ) - - @cached_property - def ligand_max_qed(self) -> float: - """ - Maximum QED of the system ligands - """ - return max( - ligand.qed if ligand.qed is not None else -1.0 for ligand in self.ligands - ) - - @cached_property - def ligand_max_molecular_weight(self) -> float: - """ - Maximum molecular weight of the system ligands - """ - return max( - ligand.molecular_weight if ligand.molecular_weight is not None else -1.0 - for ligand in self.ligands - if ligand.molecular_weight is not None - ) - - @cached_property - def proper_ligand_max_molecular_weight(self) -> float: - """ - Maximum molecular weight of the system ligands excluding ions and artifacts - """ - ligands = self.proper_ligands() - if len(ligands) == 0: - return -1.0 - weights = [ - ligand.molecular_weight if ligand.molecular_weight is not None else -1.0 - for ligand in ligands - ] - return max(weights) - - @cached_property - def num_unresolved_heavy_atoms(self) -> int | None: - """ - Number of unresolved heavy atoms in the system ligands - """ - if any(ligand.num_unresolved_heavy_atoms is None for ligand in self.ligands): - return None - return sum( - ligand.num_unresolved_heavy_atoms - for ligand in self.ligands - if ligand.num_unresolved_heavy_atoms is not None - ) - - @cached_property - def fraction_atoms_with_crystal_contacts(self) -> float | None: - """ - Fraction of atoms in the system ligands which are in contact with residues from other symmetry mates. - """ - if self.num_heavy_atoms is None: - return None - return self.num_atoms_with_crystal_contacts / self.num_heavy_atoms - - def selection(self, include_waters: bool = True) -> str: - ligand_selection = " or ".join( - f"({ligand.selection})" for ligand in self.ligands - ) - protein_selection = " or ".join( - f"(cname={mol.QueryQuoteName(chain)})" - for chain in self.protein_chains_asym_id - ) - selection = f"({ligand_selection}) or ({protein_selection})" - if include_waters and len(self.waters): - selection += f" or {self.select_waters()}" - return selection - - def save_system( - self, - chain_to_seqres: dict[str, str], - biounit: mol.EntityHandle, - info: io.MMCifInfoBioUnit, - system_folder: Path, - include_waters: bool = True, - ) -> None: - system_folder.mkdir(exist_ok=True) - with open(system_folder / "sequences.fasta", "w") as f: - for i_c in self.protein_chains_asym_id: - c = i_c.split(".")[1] - if c in chain_to_seqres: - f.write(f">{i_c}\n") - f.write(chain_to_seqres[c] + "\n") - selection = self.selection(include_waters=include_waters) - ent_system = mol.CreateEntityFromView( - biounit.Select(selection), - True, - ) - (system_folder / "ligand_files").mkdir(exist_ok=True) - save_ligands( - ent_system, - [ligand.selection for ligand in self.ligands], - self.ligand_chains, - [l.smiles for l in self.ligands], - [l.num_unresolved_heavy_atoms for l in self.ligands], - system_folder / "ligand_files", - ) - save_cif_file(ent_system, info, self.id, system_folder / "system.cif") - selection = " or ".join(f"chain='{c}'" for c in self.protein_chains_asym_id) - if include_waters and len(self.waters): - selection += f" or {self.select_waters()}" - save_cif_file( - ent_system.Select(selection), - info, - self.id, - system_folder / "receptor.cif", - ) - try: - # TODO: move out and add a flag instead - save_pdb_file( - biounit, - mol.CreateEntityFromView(ent_system.Select(selection), True), - self.protein_chains_asym_id, - [], - system_folder / "receptor.pdb", - system_folder / "chain_mapping.json", - self.waters if include_waters else {}, - system_folder / "water_mapping.json", - ) - except Exception as e: - LOG.error(f"save_system: Error saving system in PDB format {self.id}: {e}") - - def set_validation( - self, - chains: dict[str, Chain], - thresholds: ResidueValidationThresholds = ResidueValidationThresholds(), - ) -> None: - self.ligand_validation = ResidueListValidation.from_residues( - [ - chains[c.split(".")[1]].residues[r].validation # type: ignore - for c in self.ligand_chains - for r in chains[c.split(".")[1]].residues - ], - thresholds, - ) - self.pocket_validation = ResidueListValidation.from_residues( - [ - chains[c.split(".")[1]].residues[r].validation # type: ignore - for c in self.pocket_residues - for r in self.pocket_residues[c] - ], - thresholds, - ) - - def run_posebusters_on_system(self, system_folder: Path) -> None: - """ - Run posebusters on the system - """ - pb = PoseBusters(config="redock") - receptor_file = system_folder / "receptor.pdb" - if not receptor_file.exists(): - return - for ligand in self.ligands: - ligand_file = ( - system_folder / "ligand_files" / f"{ligand.instance_chain}.sdf" - ) - if not ligand_file.exists(): - continue - try: - result_dict = pb.bust( - mol_pred=str(ligand_file), - mol_true=str(ligand_file), - mol_cond=str(receptor_file), - full_report=True, - ).to_dict() - except Exception as e: - LOG.error( - f"run_posebusters: Error running posebusters on {ligand.id}: {e}" - ) - continue - key = (str(ligand_file), ligand.instance_chain) - ligand.posebusters_result = { - k: v.get(key) for k, v in result_dict.items() if v.get(key) - } - - def get_pocket_domains(self, chains_dict: dict[str, Chain]) -> dict[str, str]: - global ECOD_DATA - if ECOD_DATA is None: - data_dir = Path(get_config().data.plinder_dir) - ECOD_DATA = pd.read_parquet(data_dir / "dbs" / "ecod" / "ecod.parquet") - ecod_df = ECOD_DATA[ECOD_DATA["pdb"] == self.pdb_id] - ecod_mapping = dict(zip(ecod_df["domainid"], ecod_df["domain"])) - pocket_mapping: dict[str, dict[str, int]] = defaultdict( - lambda: defaultdict(int) - ) - for ( - neighboring_chain, - neighboring_residues_list, - ) in self.pocket_residues.items(): - neighboring_chain = neighboring_chain.split(".")[-1] - neighboring_residues_set = {int(i) for i in neighboring_residues_list} - neighboring_residue_numbers_dict = { - int(chains_dict[neighboring_chain].residues[i].auth_number): i - for i in neighboring_residues_list - } - for mapping_name in chains_dict[neighboring_chain].mappings: - if mapping_name == "BIRD": - continue - for domain in chains_dict[neighboring_chain].mappings[mapping_name]: - unrolled_v = { - tuple(range(*[remove_alphabets(j) for j in i])) - for i in chains_dict[neighboring_chain].mappings[mapping_name][ - domain - ] - if i is not None - } - unrolled_v_2 = {j for i in unrolled_v for j in i} - if mapping_name == "ECOD": - intersection = set( - neighboring_residue_numbers_dict[i] - for i in neighboring_residue_numbers_dict - if i in unrolled_v_2 - ) - else: - intersection = neighboring_residues_set.intersection( - unrolled_v_2 - ) - if len(intersection) > 0: - pocket_mapping[mapping_name][domain] += len(intersection) - if mapping_name == "ECOD": - pocket_mapping[f"{mapping_name}_t_name"][ - ecod_mapping[domain] - ] += len(intersection) - result = {} - for k, values in pocket_mapping.items(): - result[k] = sorted(values.items(), key=lambda x: x[1], reverse=True)[0][0] - return result - - -class Entry(DocBaseModel): - pdb_id: str = Field( - default_factory=str, - description="RCSB PDB ID. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html", - ) - release_date: str = Field( - default_factory=str, - description="RCSB structure release date. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_database_PDB_rev.date_original.html", - ) - oligomeric_state: str | None = Field( - default_factory=str, - description="Author's provided description of quaternary structure in RCSB. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly.oligomeric_details.html", - ) - determination_method: str | None = Field( - default_factory=str, - description="RCSB method of structure determination. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html", - ) - keywords: str | None = Field( - default_factory=str, - description="RCSB keywords describing the structure. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_keywords.pdbx_keywords.html", - ) - pH: str | None = Field( - default_factory=str, - description="pH at which structure is solved. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl_crystal_grow.pH.html", - ) - resolution: float | None = Field( - default_factory=float, - description="RCSB structure resolution. See https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html", - ) - chains: dict[str, Chain] = Field( - default_factory=dict, - description="__Chains dictionary with chain name mapped to chain object", - ) - ligand_like_chains: dict[str, str] = Field( - default_factory=dict, - description="__Chain: chain type for other ligand-like chains in the entry", - ) - systems: dict[str, System] = Field( - default_factory=dict, - description="__System dictionary with system id mapped to system object", - ) - covalent_bonds: dict[str, list[tuple[str, str]]] = Field( - default_factory=dict, - description="__All covalent interactions in the entry as defined by mmcif annotations. They types are separated by dictionary key and they include: " - + "covale: actual covalent linkage, metalc: other dative bond interactions like metal-ligand dative bond, " - + "hydrogc: strong hydorogen bonding of nucleic acid. For the purpose of covalent annotations, we use only covale for downstream processing.", - ) - chain_to_seqres: dict[str, str] = Field( - default_factory=dict, description="__Chain to sequence mapping" - ) - validation: EntryValidation | None = Field( - default=None, description="__Entry validation" - ) - pass_criteria: bool | None = Field( - default=None, description="__Entry pass validation criteria" - ) - water_chains: list[str] = Field( - default_factory=list, description="__Water chains in the entry" - ) - symmetry_mate_contacts: SymmetryMateContacts = Field( - default_factory=dict, description="__Symmetry mate contacts in the entry" - ) - - def prune( - self, - *, - clear_non_pocket_residues: bool = True, - load_for_scoring: bool = True, - max_protein_chains: int = 5, - max_ligand_chains: int = 5, - ) -> Entry: - """ - Update an entry in place to reduce memory footprint and discard - unuseful systems for downstream processing. - - Parameters - ---------- - clear_non_pocket_residues : bool, default=True - remove residues not present in pockets - load_for_scoring : bool, default=True - remove systems that are not holo or have too many protein/ligand chains - max_protein_chains : int, default=5 - only keep systems with leq max_protein_chains - max_ligand_chains : int, default=5 - only keep systems with leq max_ligand_chains - - Returns - ------- - self : Entry - the updated entry - """ - if clear_non_pocket_residues: - self.clear_non_pocket_residues() - if load_for_scoring: - self.systems = { - s.id: s - for s in self.systems.values() - if s.system_type == "holo" - and len(s.protein_chains_asym_id) <= max_protein_chains - and len(s.ligand_chains) <= max_ligand_chains - } - return self - - @classmethod - def from_json( - cls, - entry_json: Path, - clear_non_pocket_residues: bool = False, - load_for_scoring: bool = False, - max_protein_chains: int = 5, - max_ligand_chains: int = 5, - ) -> Entry: - """ - Load an entry from a JSON file and prune it. See prune - for more details. - """ - with entry_json.open("rb") as f: - entry = cls.model_validate_json(f.read()) - return entry.prune( - clear_non_pocket_residues=clear_non_pocket_residues, - load_for_scoring=load_for_scoring, - max_protein_chains=max_protein_chains, - max_ligand_chains=max_ligand_chains, - ) - - @classmethod - def from_cif_file( - cls, - cif_file: Path, - neighboring_residue_threshold: float = 6.0, - neighboring_ligand_threshold: float = 4.0, - min_polymer_size: int = 10, # TODO: this used to be max_non_small_mol_ligand_length - max_non_small_mol_ligand_length: int = 20, # TODO: review and make consistent - save_folder: Path | None = None, - max_protein_chains_to_save: int = 5, - max_ligand_chains_to_save: int = 5, - plip_complex_threshold: float = 10.0, - skip_save_systems: bool = False, - skip_posebusters: bool = False, - symmetry_mate_contact_threshold: float = 5.0, - ) -> Entry: - """ - Load an entry object from mmcif files - - Parameters - ---------- - cif_file : Path - mmcif files of interest - neighboring_residue_threshold : float - Distance from ligand for protein \ - residues to be considered a ligand - neighboring_ligand_threshold : float - Distance from ligand for other ligans \ - to be considered a ligand - min_polymer_size : int = 10 - Minimum number of residues for chain to be seen as a \ - polymer, or Maximum number of residues for chain to be seen as a ligand \ - max_non_small_mol_ligand_length: int = 20 - Maximum length of polymer that should be assessed for potentially being ligand - save_folder : Path - Path to save files - max_protein_chains_to_save : int - Maximum number of protein chains to save - max_ligand_chains_to_save : int - Maximum number of protein chains to save - plip_complex_threshold=10 - Maximum distance from ligand to residues to be - included for plip calculations. - skip_save_systems: bool = False - skips saving system files - skip_posebusters: bool = False - skips running posebusters analysis - - Returns - ------- - Entry - Entry object for the given pdbid - """ - ent, seqres, info = io.LoadMMCIF( - str(cif_file), seqres=True, info=True, remote=False - ) - cif_data = read_mmcif_container(cif_file) - symmetry_mate_contacts = get_symmetry_mate_contacts( - cif_file, symmetry_mate_contact_threshold - ) - entry_info = get_entry_info(cif_data) - per_chain = get_chain_external_mappings(cif_data) - # TODO: annotate_interface_gaps does not use the same ligand chain definitions as the rest - # move this to later after protein/ligand chain assignment? - interface_proximal_gaps = annotate_interface_gaps(cif_file) - resolution = entry_info.get("entry_resolution") - r = None - if resolution is not None: - try: - r = float(resolution) - except ValueError: - r = None - entry = cls( - pdb_id=info.struct_details.entry_id.lower(), - release_date=info.revisions.GetDateOriginal(), - oligomeric_state=str(entry_info.get("entry_oligomeric_state")) - if entry_info.get("entry_oligomeric_state") is not None - else None, - determination_method=str(entry_info.get("entry_determination_method")) - if entry_info.get("entry_determination_method") is not None - else None, - keywords=str(entry_info.get("entry_keywords")) - if entry_info.get("entry_keywords", None) is not None - else None, - pH=str(entry_info.get("entry_pH")) - if entry_info.get("entry_pH") is not None - else None, - resolution=r, - covalent_bonds=get_covalent_connections(cif_data), - chain_to_seqres={c.name: c.string for c in seqres}, - symmetry_mate_contacts=symmetry_mate_contacts, - ) - entry.chains = { - chain.name: Chain.from_ost_chain( - chain, info, len(entry.chain_to_seqres.get(chain.name, "")) - ) - for chain in ent.chains - if chain.type != mol.CHAINTYPE_WATER - } - entry.water_chains = [ - chain.name for chain in ent.chains if chain.type == mol.CHAINTYPE_WATER - ] - - data_dir = None - if save_folder is not None: - data_dir = save_folder.parent.parent - for chain in per_chain: - entry.chains[chain].mappings = per_chain[chain] - if data_dir is not None: - entry.add_ecod() - entry.add_panther(data_dir / "dbs" / "panther") - entry.add_kinase(data_dir / "dbs" / "kinase" / "kinase_uniprotac.parquet") - entry.ligand_like_chains = detect_ligand_chains( - ent, entry, min_polymer_size, max_non_small_mol_ligand_length - ) - ligands = {} - biounits = {} - for biounit_info in info.biounits: - biounit = mol.alg.CreateBU(ent, biounit_info) - biounit_ligand_chains = [ - chain.name - for chain in biounit.chains - if chain.name.split(".")[1] in entry.ligand_like_chains - ] - for ligand_chain in biounit_ligand_chains: - ligand_instance, ligand_asym_id = ligand_chain.split(".") - data_dir = None - if save_folder is not None: - data_dir = save_folder.parent.parent - residue_numbers = [ - residue.number.num - for residue in biounit.FindChain(ligand_chain).residues - ] - ligand = Ligand.from_pli( - pdb_id=entry.pdb_id, - biounit_id=biounit_info.id, - biounit=biounit, - ligand_instance=int(ligand_instance), - ligand_chain=entry.chains[ligand_asym_id], - residue_numbers=residue_numbers, - ligand_like_chains=entry.ligand_like_chains, - interface_proximal_gaps=interface_proximal_gaps, - all_covalent_dict=entry.covalent_bonds, - plip_complex_threshold=plip_complex_threshold, - neighboring_residue_threshold=neighboring_residue_threshold, - neighboring_ligand_threshold=neighboring_ligand_threshold, - data_dir=data_dir, - ) - if ligand is not None: - ligands[ligand.id] = ligand - biounits[biounit_info.id] = biounit - entry.set_systems(ligands) - entry.label_chains() - if save_folder is not None and not skip_save_systems: - entry.save_systems( - info, - biounits, - save_folder, - max_protein_chains_to_save, - max_ligand_chains_to_save, - ) - # TODO: this is backwards because it assumes save_systems - # has already run but will fail if it hadn't run previously - # so we just check if save_folder is None (which it's not in the pipeline) - # VO: added option to skip to speed up testing! - if not skip_posebusters: - entry.run_posebusters( - save_folder, - max_protein_chains_to_save, - max_ligand_chains_to_save, - ) - return entry - - def set_systems(self, ligands: dict[str, Ligand]) -> None: - """ - Setter method for system ids for ligands - - Parameters - ---------- - ligands : dict[str, Ligand] - - Returns - ------- - None - """ - - G = nx.Graph() - for ligand_id in ligands: - G.add_node(ligand_id) - for neighboring_ligand_instance_chain in ( - ligands[ligand_id].neighboring_ligands - + ligands[ligand_id].interacting_ligands - ): - neighboring_ligand_id = "__".join( - [ - self.pdb_id, - ligands[ligand_id].biounit_id, - f"{neighboring_ligand_instance_chain}", - ] - ) - if neighboring_ligand_id in ligands: - G.add_edge(ligand_id, neighboring_ligand_id) - system_ligands: dict[int, list[Ligand]] = {} - for idx, component in enumerate( - sorted(nx.connected_components(G), key=len, reverse=True) - ): - system_ligands[idx + 1] = [] - for ligand_id in component: - system_ligands[idx + 1].append(ligands[ligand_id]) - self.systems: dict[str, System] = {} - for ligs in system_ligands.values(): - system = System( - pdb_id=self.pdb_id, - biounit_id=ligs[0].biounit_id, - ligands=sorted(ligs, key=lambda x: x.id), - ) - if len(system.protein_chains_asym_id): - self.systems[system.id] = system - - @cached_property - def author_to_asym(self) -> dict[str, str]: - """ - __Map author chain id to asym id - """ - return { - c.auth_id: c.asym_id - for c in self.chains.values() - if c.chain_type == mol.CHAINTYPE_POLY_PEPTIDE_L - } - - def chains_for_alignment(self, chain_type: str, aln_type: str) -> list[str]: - """ - Get chains for foldseek/mmseqs alignment - Parameters - ---------- - self : Entry - Entry object - chain_type : str - Chain type (apo/holo) - aln_type : str - Alignment type (folseek, mmses, etc) - Returns - ------- - list[str] - """ - assert chain_type in ( - "apo", - "holo", - "pred", - ), "chain_type must be 'apo', 'holo', or 'pred'" - if chain_type == "holo": - chains = set( - self.chains[i_c.split(".")[1]].auth_id - for system in self.systems.values() - for i_c in system.protein_chains_asym_id - if system.system_type == "holo" - ) - elif chain_type == "apo": - holo_entities = set( - self.chains[c].entity_id for c in self.chains if self.chains[c].holo - ) - chains = set( - self.chains[c].auth_id - for c in self.chains - if not self.chains[c].holo - and not self.chains[c].entity_id in holo_entities - ) - elif chain_type == "pred": - chains = set() - for c in self.chains: - if self.chains[c].holo: - chains |= set(self.chains[c].mappings.get("UniProt", {})) - if aln_type == "foldseek": - if chain_type == "pred": - return [f"AF-{c}-F1-model_v4_A" for c in chains] - else: - return [f"pdb_0000{self.pdb_id}_xyz-enrich.cif_{c}" for c in chains] - elif aln_type == "mmseqs": - if chain_type == "pred": - return list(chains) - else: - return [f"{self.pdb_id}_{c}" for c in chains] - return [] - - def label_chains(self) -> None: - """ - Label chains as apo/holo/ligand - Parameters - ---------- - self : Entry - Entry object - - Returns - ------- - None - """ - holo_chains = set() - ligand_chains = set() - for system in self.systems.values(): - if system.system_type == "holo": - holo_chains.update( - [c.split(".")[1] for c in system.protein_chains_asym_id] - ) - ligand_chains.update([l.asym_id for l in system.ligands]) - for chain in self.chains: - if chain not in ligand_chains and chain not in holo_chains: - self.chains[chain].holo = False - elif chain in holo_chains: - self.chains[chain].holo = True - - def format_validation( - self, criteria: QualityCriteria = QualityCriteria() - ) -> dict[str, ty.Any]: - assert self.validation is not None - data = self.validation.format() - data = {f"entry_{k}": v for k, v in data.items()} - if data["entry_validation_r"] is None: - self.pass_criteria = False - else: - quality = [ - # ENTRY - data["entry_validation_resolution"] is not None - and data["entry_validation_resolution"] - <= criteria.max_entry_resolution, - data["entry_validation_r"] is not None - and data["entry_validation_r"] <= criteria.max_entry_r, - data["entry_validation_rfree"] is not None - and data["entry_validation_rfree"] <= criteria.max_entry_rfree, - data["entry_validation_r_minus_rfree"] is not None - and data["entry_validation_r_minus_rfree"] - <= criteria.max_entry_r_minus_rfree, - ] - self.pass_criteria = all(quality) - data["entry_pass_validation_criteria"] = self.pass_criteria - return data - - def format( - self, criteria: QualityCriteria = QualityCriteria() - ) -> dict[str, ty.Any]: - """ - Format label for entry-level annotations by prepending \ - label with "entry_" - Parameters - ---------- - self : Entry - Entry object - - Returns - ------- - dict[str, ty.Any] - """ - data: dict[str, ty.Any] = defaultdict(str) - columns = [ - "pdb_id", - "release_date", - "oligomeric_state", - "determination_method", - "keywords", - "pH", - "resolution", - ] - for field in columns: - name = f"entry_{field}" - data[name] = getattr(self, field, None) - - if self.validation: - data.update(self.format_validation(criteria)) - data["entry_pass_validation_criteria"] = self.pass_criteria - return data - - def to_df(self) -> pd.DataFrame: - """ - Convert entry data object to pd.DataFrame - Parameters - ---------- - self : Entry - Entry object - - Returns - ------- - pd.DataFrame - """ - rows = [] - entry_data = self.format() - for system in self.systems: - system_data = self.systems[system].format(self.chains, self.pass_criteria) - for ligand in self.systems[system].ligands: - ligand_data = ligand.format(self.chains) - rows.append({**entry_data, **system_data, **ligand_data}) - return pd.DataFrame(rows) - - def iter_systems( - self, max_protein_chains: int, max_ligand_chains: int - ) -> ty.Iterator[tuple[str, System]]: - for system_id, system in self.systems.items(): - if ( - system.system_type == "holo" - and len(system.protein_chains_asym_id) <= max_protein_chains - and len(system.ligand_chains) <= max_ligand_chains - ): - yield system_id, system - - def run_posebusters( - self, - save_folder: Path | None, - max_protein_chains: int, - max_ligand_chains: int, - ) -> None: - if save_folder is None: - LOG.warning("run_posebusters got save_folder=None so skipping") - return - for system_id, system in self.iter_systems( - max_protein_chains, max_ligand_chains - ): - save_folder_system = save_folder / system.id - self.systems[system_id].run_posebusters_on_system(save_folder_system) - - def save_systems( - self, - info: io.MMCifInfoBioUnit, - biounits: mol.EntityHandle, - save_folder: Path, - max_protein_chains: int = 5, - max_ligand_chains: int = 5, - ) -> None: - """ - Save system files - Parameters - ---------- - self : Entry - Entry object - - Returns - ------- - pd.DataFrame - """ - for _, system in self.iter_systems(max_protein_chains, max_ligand_chains): - save_folder_system = save_folder / system.id - system.save_system( - self.chain_to_seqres, - biounits[system.biounit_id], - info, - save_folder_system, - ) - - def clear_non_pocket_residues(self) -> None: - """ - Remove non-pocket residues from chains - """ - all_pocket_residues: dict[str, set[int]] = defaultdict(set) - for system in self.systems.values(): - for ligand in system.ligands: - for chain in ligand.pocket_residues: - all_pocket_residues[chain.split(".")[1]].update( - ligand.pocket_residues[chain].keys() - ) - for chain in self.chains: - if chain in all_pocket_residues: - self.chains[chain].residues = { - r: self.chains[chain].residues[r] - for r in all_pocket_residues[chain] - } - else: - self.chains[chain].residues = {} - - def set_validation( - self, - validation_file: Path, - cif_file: Path, - thresholds: ResidueValidationThresholds = ResidueValidationThresholds(), - ) -> None: - if self.determination_method != "X-RAY DIFFRACTION": - LOG.warning( - f"set_validation: Skipping validation for {self.pdb_id} as method is not X-RAY DIFFRACTION" - ) - return - self.label_crystal_contacts() - if not validation_file.exists(): - LOG.error(f"set_validation: Validation file not found {validation_file}") - return - try: - # libxml2 no longer decompresses gzip input by default. - with ( - gzip.open(validation_file, "rb") - if validation_file.suffix == ".gz" - else validation_file.open("rb") - ) as validation_xml: - doc = ValidationFactory( - validation_xml, mmcif_path=str(cif_file) - ).getValidation() - self.validation = EntryValidation.from_entry(doc) - if self.validation and self.validation.r is not None: - for chain in self.chains: - self.chains[chain].set_validation(doc, thresholds) - for system in self.systems: - self.systems[system].set_validation(self.chains, thresholds) - except Exception as e: - LOG.error( - f"set_validation: Error setting validation for {self.pdb_id}: {e}" - ) - - def label_crystal_contacts(self) -> None: - """ - Label contacts of ligand residues to other symmetry mates - Excludes neighboring residues (i.e same biounit) - """ - for system in self.systems: - for ligand in self.systems[system].ligands: - crystal_contacts: dict[tuple[str, int], set[int]] = defaultdict(set) - for residue_number in ligand.residue_numbers: - # get all contacts with chains in other asymmetric units - contacts = self.symmetry_mate_contacts.get( - (ligand.asym_id, residue_number), dict() - ) - for x, y in contacts.items(): - # keep only contacts with receptor - if x[0] not in self.ligand_like_chains: - crystal_contacts[x] |= y - ligand.set_crystal_contacts(crystal_contacts) - - def add_ecod(self) -> None: - """ - Add ECOD annotations to chains - """ - global ECOD_DATA - if ECOD_DATA is None: - data_dir = Path(get_config().data.plinder_dir) - ECOD_DATA = pd.read_parquet(data_dir / "dbs" / "ecod" / "ecod.parquet") - ecod_df = ECOD_DATA[ECOD_DATA["pdb"] == self.pdb_id] - if not len(ecod_df): - return - for chain_id, chain in self.chains.items(): - ecod_df_chain = ecod_df[ecod_df["chain"] == chain.auth_id] - if not len(ecod_df_chain): - continue - mappings: dict[str, set[tuple[str, str]]] = defaultdict(set) - for row in ecod_df_chain.T.to_dict().values(): - mappings[row["domainid"]].add((row["pdb_from"], row["pdb_to"])) - self.chains[chain_id].mappings["ECOD"] = { - k: list(v) for k, v in mappings.items() - } - - def add_panther(self, panther_data_dir: Path) -> None: - """ - Add panther annotations to chains - """ - dfs = {} - for chain_id, chain in self.chains.items(): - uniprots = chain.mappings.get("UniProt", {}) - mappings: dict[str, set[tuple[str, str]]] = defaultdict(set) - for uniprot in uniprots: - shard = uniprot[-1] - if shard not in dfs: - dfs[shard] = pd.read_parquet( - panther_data_dir / f"panther_{shard}.parquet" - ).set_index("uniprotac") - if uniprot in dfs[shard].index: - mappings[dfs[shard].loc[uniprot]["panther"]] |= set( - uniprots[uniprot] # type: ignore - ) - if len(mappings): - self.chains[chain_id].mappings["PANTHER"] = { - k: list(v) for k, v in mappings.items() - } - - def add_kinase(self, kinase_data_path: Path) -> None: - """ - Add kinase annotations to chains - """ - kinase_df = pd.read_parquet(kinase_data_path) - kinase_df = kinase_df[kinase_df["pdb"] == self.pdb_id] - if not len(kinase_df): - return - for chain_id, chain in self.chains.items(): - kinase_df_chain = kinase_df[kinase_df["chain"] == chain.auth_id] - if not len(kinase_df_chain): - continue - mappings: dict[str, set[tuple[str, str]]] = defaultdict(set) - uniprots = chain.mappings.get("UniProt", {}) - for row in kinase_df_chain.T.to_dict().values(): - uniprot = uniprots.get(row["uniprot"]) - if uniprot is not None: - mappings[row["kinase"]] |= set(uniprot) # type: ignore - if len(mappings): - self.chains[chain_id].mappings["kinase_name"] = { - k: list(v) for k, v in mappings.items() - } - - -def document(output_dir: Path) -> None: - """ - Document the columns in the annotation files - """ - output_dir.mkdir(parents=True, exist_ok=True) - Entry.document_properties_to_tsv(prefix="entry", filename=output_dir / "entry.tsv") - EntryValidation.document_properties_to_tsv( - prefix="entry_validation", filename=output_dir / "entry_validation.tsv" - ) - System.document_properties_to_tsv( - prefix="system", filename=output_dir / "system.tsv" - ) - ResidueListValidation.document_properties_to_tsv( - prefix="system_pocket", filename=output_dir / "system_pocket_validation.tsv" - ) - ResidueListValidation.document_properties_to_tsv( - prefix="system_ligand", filename=output_dir / "system_ligand_validation.tsv" - ) - Chain.document_properties_to_tsv( - prefix="system_protein_chains", - filename=output_dir / "system_protein_chains.tsv", - ) - Chain.document_properties_to_tsv( - prefix="system_ligand_chains", filename=output_dir / "system_ligand_chains.tsv" - ) - Ligand.document_properties_to_tsv( - prefix="ligand", filename=output_dir / "ligands.tsv" - ) diff --git a/src/plinder/data/utils/annotations/get_similarity_scores.py b/src/plinder/data/utils/annotations/get_similarity_scores.py deleted file mode 100644 index 2895fd696..000000000 --- a/src/plinder/data/utils/annotations/get_similarity_scores.py +++ /dev/null @@ -1,1039 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import shutil -import subprocess -from collections import abc, defaultdict -from dataclasses import dataclass, field -from pathlib import Path -from typing import Optional - -import biotite.sequence as seq -import biotite.sequence.align as align -import numpy as np -import pandas as pd -import pyarrow -import pyarrow.parquet as pq -from pyarrow import csv -from tqdm import tqdm - -from plinder.core.utils.log import setup_logger -from plinder.data import databases -from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig -from plinder.data.pipeline.utils import load_entries_from_zips -from plinder.data.utils.annotations.aggregate_annotations import Entry, System - -LOG = setup_logger(__name__) - -SORT_ORDER = [ - ("similarity", "descending"), - ("query_system", "ascending"), - ("target_system", "ascending"), -] -INFO_COLUMNS = ( - "query_system", - "target_system", - "protein_mapping", - "protein_mapper", -) -SCORE_NAMES = ( - "protein_lddt", - "protein_lddt_qcov", - "protein_qcov", - "protein_fident", - "protein_fident_qcov", - "protein_seqsim", - "protein_seqsim_qcov", - "pocket_lddt", - "pocket_lddt_qcov", - "pocket_qcov", - "pocket_fident", - "pocket_fident_qcov", - "pli_qcov", - "pli_unique_qcov", -) - -_ChainInstanceMapping = str -_ChainPairType = tuple[_ChainInstanceMapping, _ChainInstanceMapping] -_SimilarityScoreDictType = dict[str, float] - - -def get_sequence_similarity(seq_str1: str, seq_str2: str) -> tuple[float, float]: - """ - Calculate the similarity score of an alignment. - - If the alignment contains more than two sequences, - all pairwise scores are counted. - - Parameters - ---------- - seq_str1 : str - First protein sequence - seq_str2 : str - Second protein sequence - - Returns - ------- - tuple[float, float] - Sequence identity and sequence similarity score. - """ - non_canonical_aa: dict[str, str | int | None] = { - "X": "A", # Replace X (any a.a with alanine) - "B": "D", # Replace Asx ( with aspartic acid) - "J": "L", # Replace Xle ( with leucine) - "Z": "E", # Replace Glx (any a.a with glutamic acid) - "U": "C", # Replace Selenocysteine(sec) (with cysteine) - "O": "K", # replace Pyrrolysine(Pyl) (any a.a with alanine) - } - seq_str1 = seq_str1.translate(str.maketrans(non_canonical_aa)) - seq_str2 = seq_str2.translate(str.maketrans(non_canonical_aa)) - seq1_arr = np.array(list(seq_str1)) - seq2_arr = np.array(list(seq_str2)) - gap1 = np.where(seq1_arr == "-") - gap2 = np.where(seq2_arr == "-") - all_gaps = np.concatenate([gap1[0], gap2[0]]) - seq1_arr = np.delete(seq1_arr, all_gaps) - seq2_arr = np.delete(seq2_arr, all_gaps) - ungapped_seq_str1 = "".join(list(seq1_arr)) - ungapped_seq_str2 = "".join(list(seq2_arr)) - seq1 = seq.ProteinSequence(ungapped_seq_str1) - seq2 = seq.ProteinSequence(ungapped_seq_str2) - matrix = align.SubstitutionMatrix.std_protein_matrix() - trace = align.Alignment.trace_from_strings([ungapped_seq_str1, ungapped_seq_str2]) - ali = align.Alignment([seq1, seq2], trace) - codes = align.alignment.get_codes(ali) - matrix = matrix.score_matrix() - - # Sum similarity scores (without gaps) - scores = [] - - # Iterate over all positions - for pos in range(codes.shape[1]): - column = codes[:, pos] - # Iterate over all possible pairs - # Do not count self-similarity - # and do not count similarity twice (not S(i,j) and S(j,i)) - for i in range(codes.shape[0]): - for j in range(i + 1, codes.shape[0]): - code_i = column[i] - code_j = column[j] - # Ignore gaps - if code_i != -1 and code_j != -1: - tmp_score = max(0, matrix[code_i, code_j]) - normalizing_const = max( - matrix[code_i, code_i], matrix[code_j, code_j] - ) - scores.append(tmp_score / normalizing_const > 0.2) - similarity_score = sum(scores) / len(scores) - return (align.get_sequence_identity(ali), similarity_score) - - -def get_sequence_similarity_helper(seq_str1: str, seq_str2: str) -> float: - try: - return get_sequence_similarity(seq_str1, seq_str2)[1] - except Exception: - return 0 - - -def run_alignment( - aln_type: str, - query_db: Path, - target_db: Path, - search_db: Path, - aln_file: Path, - alignment_config: FoldseekConfig | MMSeqsConfig, - tmp_dir: Path = Path.cwd() / "tmp", - remove_tmp: bool = True, -) -> None: - if search_db.with_suffix(".dbtype").exists(): - search_db.with_suffix(".dbtype").unlink() - - search_commands = [ - aln_type, - "search", - str(query_db), - str(target_db), - str(search_db), - str(tmp_dir), - "-a", - "-e", - f"{alignment_config.evalue}", - "-s", - f"{alignment_config.sensitivity}", - "--max-seqs", - f"{alignment_config.max_seqs}", - "-c", - f"{alignment_config.coverage}", - "--cov-mode", - "2", - "--min-seq-id", - f"{alignment_config.min_seq_id}", - ] - if aln_type == "foldseek": - search_commands += ["--sort-by-structure-bits", "0"] - convert_commands = [ - aln_type, - "convertalis", - str(query_db), - str(target_db), - str(search_db), - str(aln_file.with_suffix(".tsv")), - "--format-mode", - "4", - "--format-output", - "query,target,qlen,fident,alnlen,qstart,qend,tstart,tend,evalue,bits,qcov,tcov,qaln,taln", - ] - if aln_type == "foldseek": - convert_commands[-1] += ",lddt,lddtfull" - subprocess.check_call(search_commands, stdout=subprocess.DEVNULL) - subprocess.check_call(convert_commands, stdout=subprocess.DEVNULL) - - table = csv.read_csv( - aln_file.with_suffix(".tsv"), parse_options=csv.ParseOptions(delimiter="\t") - ) - table = table.append_column( - "query_pdb_id", - pyarrow.array( - [ - str(x) - .replace("_xyz-enrich.cif.gz", "") - .replace("_xyz-enrich.cif", "") - .replace("pdb_0000", "")[:4] - for x in table["query"] - ] - ), - ) - if search_db != "pred": - table = table.append_column( - "target_pdb_id", - pyarrow.array( - [ - str(x) - .replace("_xyz-enrich.cif.gz", "") - .replace("_xyz-enrich.cif", "") - .replace("pdb_0000", "")[:4] - for x in table["target"] - ] - ), - ) - if aln_file.with_suffix(".parquet").exists(): - shutil.rmtree(aln_file.with_suffix(".parquet")) - pq.write_to_dataset( - table, aln_file.with_suffix(".parquet"), partition_cols=["query_pdb_id"] - ) - - # Cleanup - if remove_tmp and tmp_dir.exists(): - shutil.rmtree(tmp_dir) - aln_file.with_suffix(".tsv").unlink() - for filename in search_db.parent.glob(f"{search_db.name}*"): - if filename.is_dir(): - shutil.rmtree(filename) - elif filename.is_file(): - filename.unlink() - - -def combine_scores( - q_t_scores: _SimilarityScoreDictType, - q_t_mappings: dict[str, list[_ChainPairType]], - protein_chain_mapper: str = "", -) -> dict[str, str | float]: - def make_mapping(mapping: list[_ChainPairType]) -> str: - return ";".join(f"{a}:{b}" if len(b) else a for a, b in mapping) - - q_t_scores_combined: dict[str, str | float] = {} - for s in SCORE_NAMES: - for suffix in ["_max", "_weighted_max", "_weighted_sum", ""]: - if ( - f"{s}_foldseek{suffix}" not in q_t_scores - and f"{s}_mmseqs{suffix}" not in q_t_scores - ): - continue - s1, s2 = ( - float(q_t_scores.get(f"{s}_foldseek{suffix}", 0)), - float(q_t_scores.get(f"{s}_mmseqs{suffix}", 0)), - ) - source = "foldseek" - if np.abs(s1 - s2) < 1e-6: - q_t_scores_combined[f"{s}{suffix}"] = s1 - q_t_scores_combined[f"{s}{suffix}_source"] = "both" - else: - index = np.argmax([s1, s2]) - q_t_scores_combined[f"{s}{suffix}"] = [s1, s2][index] - source = ["foldseek", "mmseqs"][index] - q_t_scores_combined[f"{s}{suffix}_source"] = source - source_name = "mmseqs" if source == "mmseqs" else "foldseek" - n = f"{s}_{source_name}{suffix}" - if n in q_t_mappings: - q_t_scores_combined[f"{s}{suffix}_mapping"] = make_mapping( - q_t_mappings[n] - ) - if protein_chain_mapper != "": - q_t_scores_combined["protein_mapping"] = make_mapping( - q_t_mappings.get(f"{protein_chain_mapper}_weighted_sum", []) - ) - q_t_scores_combined["protein_mapper"] = ( - "foldseek" if "lddt" in protein_chain_mapper else "mmseqs" - ) - return q_t_scores_combined - - -@dataclass -class Scorer: - entries: dict[str, Entry] - source_to_full_db_file: dict[str, Path] - db_dir: Path - scores_dir: Path - protein_chain_mappers: list[str] = field( - default_factory=lambda: [ - "protein_lddt_qcov_foldseek", - "protein_fident_qcov_mmseqs", - ] - ) - ligand_chain_mappers: list[str] = field( - default_factory=lambda: [ - "pocket_lddt_qcov_foldseek", - "pocket_fident_qcov_mmseqs", - ] - ) - # default minimum threshold for every metric BEFORE scaling to 100 - minimum_threshold: int = 0 - # optional custom minimum threshold for each metric BEFORE scaling to 100 - minimum_thresholds: dict[str, int] = field( - default_factory=lambda: {"pli_qcov": 0, "pocket_qcov": 0, "pli_unique_qcov": 0} - ) - - def __post_init__(self) -> None: - self.db_dir.mkdir(exist_ok=True, parents=True) - self.scores_dir.mkdir(exist_ok=True, parents=True) - - def make_dbs(self) -> None: - databases.make_sub_dbs(self.db_dir, self.source_to_full_db_file, self.entries) - - @staticmethod - def get_config(search_db: str, aln_type: str) -> FoldseekConfig | MMSeqsConfig: - config: FoldseekConfig | MMSeqsConfig - if aln_type == "foldseek": - config = FoldseekConfig() - else: - config = MMSeqsConfig() - if search_db in ["apo", "pred"]: - config.coverage = 0.9 - config.min_seq_id = 0.9 - return config - - def run_alignments( - self, - entry_ids: list[str], - search_db: str, - output_folder: Path, - overwrite: bool = False, - ) -> None: - output_folder.mkdir(exist_ok=True) - for aln_type in ["mmseqs", "foldseek"]: - sub_db = output_folder / search_db / aln_type - sub_db.mkdir(exist_ok=True, parents=True) - db_ids = databases.get_db_ids( - self.entries, "holo", aln_type, entry_ids=entry_ids - ) - databases.make_sub_db( - db_ids, - self.source_to_full_db_file[f"holo_{aln_type}"], - sub_db, - aln_type, - ) - tmp_dir = sub_db / f"tmp_{search_db}_{aln_type}" - tmp_dir.mkdir(exist_ok=True, parents=True) - aln_file = sub_db / f"aln_{search_db}.tsv" - LOG.info("run_alignments calling run_alignment:") - LOG.info(f" sub_db={sub_db}") - LOG.info(f" aln_file={aln_file.with_suffix('.tsv')}") - LOG.info(f" aln_type={aln_type}") - try: - run_alignment( - aln_type=aln_type, - query_db=sub_db / sub_db.name, - target_db=self.db_dir - / f"{search_db}_{aln_type}" - / f"{search_db}_{aln_type}", - search_db=sub_db / "search", - aln_file=aln_file.with_suffix(".tsv"), - tmp_dir=tmp_dir / output_folder.stem, - alignment_config=self.get_config(search_db, aln_type), - ) - except Exception as e: - scratch = ( - Path(*output_folder.parts[:3]) - / "scratch" - / "scores" - / "run_alignment_failures" - ) - scratch.mkdir(exist_ok=True, parents=True) - (scratch / f"{search_db}_{aln_type}.txt").write_text(f"{repr(e)}: {e}") - LOG.error(f"scoring: Error for {search_db}_{aln_type}: {e}") - continue - aln_dir = self.db_dir / f"{search_db}_{aln_type}" / "aln" - aln_dir.mkdir(exist_ok=True, parents=True) - for pdb_id in tqdm(entry_ids): - pdb_id_file = ( - aln_file.with_suffix(".parquet") / f"query_pdb_id={pdb_id}" - ) - if not pdb_id_file.exists(): - scratch = ( - Path(*output_folder.parts[:3]) - / "scratch" - / "scores" - / "run_alignments_failures" - ) - scratch.mkdir(exist_ok=True, parents=True) - (scratch / f"{search_db}_{aln_type}_{pdb_id}.txt").write_text("") - continue - pdb_id_df = pd.read_parquet(pdb_id_file) - if not pdb_id_df.empty: - pdb_id_df.to_parquet(aln_dir / f"{pdb_id}.parquet") - else: - scratch = ( - Path(*output_folder.parts[:3]) - / "scratch" - / "scores" - / "run_alignments_empty" - ) - scratch.mkdir(exist_ok=True, parents=True) - (scratch / f"{search_db}_{aln_type}_{pdb_id}.txt").write_text("") - - def get_score_df( - self, data_dir: Path, pdb_id: str, search_db: str, overwrite: bool = True - ) -> Path: - """ - Convert aligmnent results to mapped alignment results. Then - aggregate the mapped alignment results into the scores dataset. - """ - score_df_path = self.db_dir / f"search_db={search_db}" / f"{pdb_id}.parquet" - if overwrite or not score_df_path.exists(): - LOG.info(f"get_score_df: aggregating scores for {pdb_id} to {search_db}") - else: - LOG.info(f"get_score_df: skipping existing {score_df_path}") - return score_df_path - for aln_type in ["foldseek", "mmseqs"]: - pdb_id_file = ( - self.db_dir / f"{search_db}_{aln_type}" / "aln" / f"{pdb_id}.parquet" - ) - if not pdb_id_file.exists(): - LOG.info(f"get_score_df: pdb_id_file={pdb_id_file} does not exist") - continue - pdb_file = ( - self.db_dir - / f"{search_db}_{aln_type}" - / "mapped_aln" - / f"{pdb_id}.parquet" - ) - pdb_file.parent.mkdir(exist_ok=True, parents=True) - if overwrite or not pdb_file.exists(): - self.entries = {} - entries_to_load = {pdb_id} - if search_db != "pred" and pdb_id_file.exists(): - entries_to_load |= set( - pd.read_parquet(pdb_id_file, columns=["target_pdb_id"])[ - "target_pdb_id" - ] - ) - entries_to_load = entries_to_load.difference(self.entries.keys()) - LOG.info(f"entries_to_load pdb_id={pdb_id} {len(entries_to_load)}") - LOG.info( - f"loading {len(entries_to_load)} (additional) entries for {pdb_id}" - ) - self.entries.update( - load_entries_from_zips( - data_dir=data_dir, - pdb_ids=entries_to_load, - load_for_scoring=True, - ) - ) - - try: - LOG.info( - f"mapping aligmnet df for {pdb_id} to {search_db} for {aln_type}" - ) - self.map_alignment_df(pdb_id_file, aln_type, search_db).to_parquet( - pdb_file, index=True - ) - except Exception as e: - scratch = ( - Path(*pdb_id_file.parts[:3]) - / "scratch" - / "scores" - / "map_alignment_df_failures" - ) - scratch.mkdir(exist_ok=True, parents=True) - (scratch / f"{search_db}_{aln_type}_{pdb_id}.txt").write_text( - f"{repr(e)}: {e}" - ) - LOG.error( - f"scoring: Error in map_alignment_df: {pdb_id} searching against {search_db} with {aln_type}: {repr(e)}" - ) - continue - else: - LOG.info(f"skipping creating {pdb_file} because it already exists") - - try: - score_df_path.parent.mkdir(exist_ok=True, parents=True) - LOG.info(f"aggregating scores for {pdb_id} to {search_db}") - df = self.aggregate_scores(pdb_id, search_db=search_db) - if df is not None and not df.empty: - df.to_parquet(score_df_path, index=False) - except Exception as e: - scratch = ( - Path(*score_df_path.parts[:3]) - / "scratch" - / "scores" - / "aggregate_scores_failures" - ) - scratch.mkdir(exist_ok=True, parents=True) - (scratch / f"{search_db}_{pdb_id}.txt").write_text(f"{repr(e)}: {e}") - LOG.error( - f"scoring: Error in aggregate_scores: {pdb_id} searching against {search_db}: {repr(e)}" - ) - return score_df_path - - def load_alignments( - self, - source_to_aln_file: dict[str, Path], - search_db: str = "holo", - ) -> pd.DataFrame: - data = [] - for source, aln_file in source_to_aln_file.items(): - sdb, aln_type = source.split("_") - if sdb != search_db: - continue - if not aln_file.exists(): - continue - aln_df = pd.read_parquet(aln_file) - aln_df["source"] = aln_type - aln_df["qrnum"] = aln_df["qrnum"].apply( - lambda x: dict([(int(i), int(r)) for i, r in x]) - ) - aln_df["trnum"] = aln_df["trnum"].apply( - lambda x: dict([(int(i), int(r)) for i, r in x]) - ) - if "lddtfull" in aln_df.columns: - aln_df["lddtfull"] = aln_df["lddtfull"].apply( - lambda x: dict([(int(i), l) for i, l in x]) - ) - data.append(aln_df) - if len(data): - df = pd.concat(data) - return df.sort_index() - else: - return pd.DataFrame() - - def map_alignment_df( - self, df_file: Path, aln_type: str, search_db: str - ) -> pd.DataFrame: - df = pd.read_parquet(df_file) - if aln_type == "foldseek": - df["query"] = df["query"].replace( - {"_xyz-enrich.cif.gz": "", "_xyz-enrich.cif": "", "pdb_0000": ""}, - regex=True, - ) - if search_db == "pred": - df["target"] = df["target"].replace( - {"-F1-model_v4.cif": "", "-F1-model_v4": "", "AF-": ""}, regex=True - ) - else: - df["target"] = df["target"].replace( - {"_xyz-enrich.cif.gz": "", "_xyz-enrich.cif": "", "pdb_0000": ""}, - regex=True, - ) - df["query_chain_mapped"] = ( - df["query"] - .str.split("_", expand=True) - .apply(lambda x: self.entries[x[0]].author_to_asym.get(x[1], None), axis=1) - ) - df = df.dropna(subset=["query_chain_mapped"]).reset_index(drop=True) - df["query_entry"] = df["query"].str.split("_", expand=True)[0] - if search_db == "pred": - df["target_chain_mapped"] = "A" - else: - df["target_chain_mapped"] = ( - df["target"] - .str.split("_", expand=True) - .apply( - lambda x: self.entries[x[0]].author_to_asym.get(x[1], None) - if x[0] in self.entries - else None, - axis=1, - ) - ) - df = df.dropna(subset=["target_chain_mapped"]).reset_index(drop=True) - df["target_entry"] = df["target"].str.split("_", expand=True)[0] - df["qaln"] = df["qaln"].str.upper() - df["taln"] = df["taln"].str.upper() - df["seqsim"] = df[["qaln", "taln"]].apply( - lambda x: get_sequence_similarity_helper(x["qaln"], x["taln"]), axis=1 - ) - df["seqsim_qcov"] = df["seqsim"] * df["qcov"] - df["fident_qcov"] = df["fident"] * df["qcov"] - if aln_type == "foldseek": - df["lddt_qcov"] = df["lddt"] * df["qcov"] - df["lddtaln"] = df["lddtfull"].apply(lambda x: x.split(",")) - df = df.apply( - lambda x: self.map_row(x, aln_type=aln_type, search_db=search_db), axis=1 - ) - if aln_type == "foldseek": - df.drop(columns=["lddtaln"], inplace=True) - df["source"] = aln_type - df.set_index( - [ - "query_entry", - "target_entry", - "query_chain_mapped", - "target_chain_mapped", - "source", - ], - inplace=True, - ) - return df - - def map_row(self, parts: pd.Series, aln_type: str, search_db: str) -> pd.Series: - parts["qrnum"] = [] - parts["trnum"] = [] - parts["lddtfull"] = [] - q_i, t_i = int(parts["qstart"]) - 1, int(parts["tstart"]) - 1 - aln_index = 0 - for x, (q_a, t_a) in enumerate(zip(parts["qaln"], parts["taln"])): - if q_a != "-" and t_a != "-": - q_chain = self.entries[parts["query_entry"]].chains[ - parts["query_chain_mapped"] - ] - t_chain = ( - self.entries[parts["target_entry"]].chains[ - parts["target_chain_mapped"] - ] - if search_db != "pred" - else None - ) - if aln_type == "foldseek": - # it's the residue_index, map to residue_number - q_n = q_chain.residue_index_to_number.get(q_i, None) - if t_chain is not None: - t_n = t_chain.residue_index_to_number.get(t_i, None) - else: - t_n = None - if q_n is not None: - parts["qrnum"].append((x, q_n)) - parts["lddtfull"].append( - (x, float(parts["lddtaln"][aln_index])) - ) - if t_n is not None: - parts["trnum"].append((x, t_n)) - elif aln_type == "mmseqs": - if q_i in q_chain.residues: - parts["qrnum"].append((x, q_i)) - if t_chain is not None and t_i in t_chain.residues: - parts["trnum"].append((x, t_i)) - aln_index += 1 - if q_a != "-": - q_i += 1 - if t_a != "-": - t_i += 1 - return parts - - def get_protein_scores_pair(self, aln: pd.DataFrame) -> dict[str, float]: - scores = {} - for source, data in aln.iterrows(): - for score in ["qcov", "fident", "seqsim", "fident_qcov", "seqsim_qcov"]: - scores[f"protein_{score}_{source}"] = data[score] - if source == "foldseek": - for score in ["lddt", "lddt_qcov"]: - scores[f"protein_{score}_{source}"] = data[score] - return scores - - def get_protein_scores( - self, - query_target_entry_alignments: pd.DataFrame, - query_system: System, - target_protein_chains: list[str], - query_system_length: int, - ) -> tuple[ - dict[str, list[_ChainPairType]], - _SimilarityScoreDictType, - dict[_ChainPairType, pd.DataFrame], - str, - ]: - scores: _SimilarityScoreDictType = defaultdict(float) - mappings: dict[str, list[_ChainPairType]] = defaultdict(list) - max_chain_lengths: dict[str, float] = defaultdict(float) - protein_chain_mapper = "" - s_matrix = np.zeros( - (len(query_system.protein_chains_asym_id), len(target_protein_chains)) - ) - for i, q_instance_chain in enumerate(query_system.protein_chains_asym_id): - q_chain = q_instance_chain.split(".")[1] - q_chain_length = self.entries[query_system.pdb_id].chains[q_chain].length - for j, t_instance_chain in enumerate(target_protein_chains): - t_chain = t_instance_chain.split(".")[1] - try: - aln = query_target_entry_alignments.loc[q_chain].loc[t_chain] - except KeyError: - LOG.debug("get_protein_scores indexing failed, aln is None") - aln = None - if aln is not None: - pair = (q_instance_chain, t_instance_chain) - pair_scores = self.get_protein_scores_pair(aln) - if protein_chain_mapper == "": - for chain_mapper in self.protein_chain_mappers: - if chain_mapper in pair_scores: - protein_chain_mapper = chain_mapper - break - s_matrix[i, j] = pair_scores.get(protein_chain_mapper, 0) - for score in pair_scores: - if ( - pair_scores[score] * q_chain_length - > scores[f"{score}_weighted_max"] - ): - scores[f"{score}_weighted_max"] = ( - pair_scores[score] * q_chain_length - ) - max_chain_lengths[f"{score}_weighted_max"] = q_chain_length - mappings[f"{score}_weighted_max"] = [pair] - if pair_scores[score] > scores[f"{score}_max"]: - scores[f"{score}_max"] = pair_scores[score] - mappings[f"{score}_max"] = [pair] - for score in scores: - if score.endswith("_weighted_max") and max_chain_lengths[score] > 0: - scores[score] /= max_chain_lengths[score] - - # do chain mapping - # Find the highest scores along with their indices in the matrix - alns = {} - while np.any(s_matrix): - # changed score -> score_tag conflicting variable name - score_val = np.amax(s_matrix) - if score_val == 0: - break - q_idx, t_idx = np.unravel_index(np.argmax(s_matrix), s_matrix.shape) - q_instance_chain, t_instance_chain = ( - query_system.protein_chains_asym_id[q_idx], - target_protein_chains[t_idx], - ) - q_chain, t_chain = ( - q_instance_chain.split(".")[1], - t_instance_chain.split(".")[1], - ) - try: - aln = query_target_entry_alignments.loc[(q_chain, t_chain)] - except KeyError: - break - pair = (q_instance_chain, t_instance_chain) - pair_scores = self.get_protein_scores_pair(aln) - for score in pair_scores: - scores[f"{score}_weighted_sum"] += ( - pair_scores[score] - * self.entries[query_system.pdb_id].chains[q_chain].length - ) - alns[pair] = aln - - mappings[f"{protein_chain_mapper}_weighted_sum"].append(pair) - # Zero out the entire row and column for the max element - s_matrix[q_idx, :] = 0 - s_matrix[:, t_idx] = 0 - for score in scores: - if score.endswith("_weighted_sum") and query_system_length > 0: - scores[score] /= query_system_length - return mappings, scores, alns, protein_chain_mapper - - def get_pocket_pli_scores( - self, - alns: dict[_ChainPairType, pd.DataFrame], - query_system: System, - target_system: System | None = None, - ) -> tuple[ - _SimilarityScoreDictType, - _SimilarityScoreDictType, - ]: - pocket_scores: _SimilarityScoreDictType = defaultdict(float) - pli_scores: _SimilarityScoreDictType = defaultdict(float) - pocket_length = query_system.num_pocket_residues - pli_length = query_system.num_interactions - pli_unique_length = query_system.num_unique_interactions - for q_instance_chain, t_instance_chain in alns: - aln = alns[(q_instance_chain, t_instance_chain)] - q_pocket = query_system.pocket_residues.get(q_instance_chain, {}) - q_interactions = query_system.interactions_counter.get(q_instance_chain, {}) - if target_system is not None: - t_pocket = target_system.pocket_residues.get(t_instance_chain, {}) - t_interactions = target_system.interactions_counter.get( - t_instance_chain, {} - ) - for source, aln_source in aln.iterrows(): - for i in aln_source["qrnum"]: - q_a, t_a, lddt, q_n, t_n = ( - aln_source["qaln"][i], - aln_source["taln"][i], - aln_source["lddtfull"].get(i, 0), - aln_source["qrnum"][i], - aln_source["trnum"].get(i, None), - ) - assert q_a != "-" and t_a != "-" - if q_n in q_pocket: - pocket_scores[f"pocket_lddt_{source}"] += lddt - if q_a == t_a: - pocket_scores[f"pocket_fident_{source}"] += 1 - if ( - target_system is not None - and t_n is not None - and t_n in t_pocket - ): - pocket_scores[f"pocket_qcov_{source}"] += 1 - pocket_scores[f"pocket_lddt_qcov_{source}"] += lddt - if q_a == t_a: - pocket_scores[f"pocket_fident_qcov_{source}"] += 1 - if q_n in q_interactions and t_n in t_interactions: - pli_scores[f"pli_qcov_{source}"] += sum( - (q_interactions[q_n] & t_interactions[t_n]).values() - ) - pli_scores[f"pli_unique_qcov_{source}"] += len( - ( - set(q_interactions[q_n].values()) - & set(t_interactions[t_n].values()) - ) - ) - for score in pocket_scores: - pocket_scores[score] /= pocket_length - for score in pli_scores: - if "unique" in score: - pli_scores[score] /= pli_unique_length - else: - pli_scores[score] /= pli_length - return pocket_scores, pli_scores - - def get_scores( - self, search_db: str, query_system: System, query_entry_alignments: pd.DataFrame - ) -> abc.Generator[dict[str, str | float], None, None]: - if search_db == "holo": - return self.get_scores_holo(query_system, query_entry_alignments) - elif search_db == "apo" or search_db == "pred": - return self.get_scores_apo_pred(query_system, query_entry_alignments) - else: - raise ValueError(f"Invalid search_db: {search_db}") - - def get_scores_holo( - self, query_system: System, query_entry_alignments: pd.DataFrame - ) -> abc.Generator[dict[str, str | float], None, None]: - query_system_length = sum( - self.entries[query_system.pdb_id] - .chains[q_instance_chain.split(".")[1]] - .length - for q_instance_chain in query_system.protein_chains_asym_id - ) - query_instance_chains = [ - chain.split(".")[1] for chain in query_system.protein_chains_asym_id - ] - for target_entry in query_entry_alignments.index.get_level_values( - "target_entry" - ).unique(): - if target_entry not in self.entries: - # No data for this target entry - continue - query_target_entry_alignments = query_entry_alignments.loc[target_entry] - query_chain_mapped_values = set( - query_target_entry_alignments.index.get_level_values( - "query_chain_mapped" - ) - ) - if all( - chain not in query_chain_mapped_values - for chain in query_instance_chains - ): - # No alignments for this query system - continue - all_target_chains: set[str] = set() - for q_chain in query_instance_chains: - if q_chain in query_chain_mapped_values: - all_target_chains.update( - query_target_entry_alignments.loc[ - q_chain - ].index.get_level_values("target_chain_mapped") - ) - - for target_system_id in self.entries[target_entry].systems: - target_system = self.entries[target_entry].systems[target_system_id] - if target_system.system_type != "holo": - continue - if target_system_id == query_system.id or all( - target_instance_chain.split(".")[1] not in all_target_chains - for target_instance_chain in target_system.protein_chains_asym_id - ): - # Same as query system or No alignments for this target system - continue - q_t_scores: dict[str, float] = {} - - # Protein score calculation - ( - q_t_mappings, - protein_scores, - alns, - protein_chain_mapper, - ) = self.get_protein_scores( - query_target_entry_alignments, - query_system, - target_system.protein_chains_asym_id, - query_system_length, - ) - if not len(protein_scores): - continue - q_t_scores.update(protein_scores) - - # Pocket and PLI score calculation - ( - pocket_scores, - pli_scores, - ) = self.get_pocket_pli_scores(alns, query_system, target_system) - q_t_scores.update(pocket_scores) - q_t_scores.update(pli_scores) - q_t_scores_combined = combine_scores( - q_t_scores, q_t_mappings, protein_chain_mapper - ) - q_t_scores_combined["target_system"] = target_system.id - q_t_scores_combined["query_system"] = query_system.id - yield q_t_scores_combined - - def _get_suffixes(self, s: str) -> list[str]: - suffixes = ["_weighted_sum", "_weighted_max", "_max"] - if not s.startswith("protein"): - suffixes = [""] - return suffixes - - def get_column_mapr(self) -> dict[str, list[str]]: - mapr = {"info": [x for x in INFO_COLUMNS]} - for s in SCORE_NAMES: - suffixes = self._get_suffixes(s) - for suffix in suffixes: - mapr[f"{s}{suffix}"] = [ - f"{s}{suffix}", - f"{s}{suffix}_source", - f"{s}{suffix}_mapping", - ] - return mapr - - def aggregate_scores( - self, - pdb_id: str, - search_db: str = "holo", - ) -> Optional[pd.DataFrame]: - alignments = self.load_alignments( - search_db=search_db, - source_to_aln_file={ - f"{search_db}_{aln_type}": self.db_dir - / f"{search_db}_{aln_type}" - / "mapped_aln" - / f"{pdb_id}.parquet" - for aln_type in ["foldseek", "mmseqs"] - }, - ) - if alignments.empty: - return None - column_mapr = self.get_column_mapr() - pdb_vals = [] - for system in self.entries[pdb_id].systems.values(): - if system.system_type != "holo": - continue - for score_dict in self.get_scores( - search_db, system, alignments.loc[pdb_id] - ): - info = {} - grouped: dict[str, dict[str, str | float]] = {} - # iterate over groups of columns instead of raw list of columns - for metric, columns in column_mapr.items(): - for column in columns: - score = score_dict.get(column) - if score is None: - continue - if metric == "info": - info[column] = score - else: - grouped.setdefault(metric, {}) - abbr_column = column.replace(metric, "", 1).lstrip("_") - if not abbr_column: - abbr_column = "similarity" - if np.isnan(score): - continue - grouped[metric][abbr_column] = score - for metric, values in grouped.items(): - if len(values) and values.get("similarity") is not None: - pdb_vals.append({**info, **values, **{"metric": metric}}) - if not len(pdb_vals): - return None - df = pd.DataFrame(pdb_vals) - all_thresholds = [ - (m, self.minimum_thresholds.get(m, self.minimum_threshold)) - for m in df["metric"].unique() - ] - query = " or ".join( - [f"(metric=='{m}' and similarity>={t})" for (m, t) in all_thresholds] - ) - df = df.query(query).copy() - for col in [ - "protein_mapper", - "source", - "metric", - ]: - df[col] = df[col].astype("category") - df["similarity"] = (df["similarity"] * 100).apply(round).astype(np.int8) - columns = [col for (col, _) in SORT_ORDER] - ascending = [direction == "ascending" for (_, direction) in SORT_ORDER] - return df.sort_values(by=columns, ascending=ascending) - - def get_scores_apo_pred( - self, query_system: System, query_entry_alignments: pd.DataFrame - ) -> abc.Generator[dict[str, str | float], None, None]: - q_chain = query_system.protein_chains_asym_id[0].split(".")[1] - query_system_length = sum( - self.entries[query_system.pdb_id] - .chains[q_instance_chain.split(".")[1]] - .length - for q_instance_chain in query_system.protein_chains_asym_id - ) - for target_entry in query_entry_alignments.index.get_level_values( - "target_entry" - ).unique(): - query_target_entry_alignments = query_entry_alignments.loc[target_entry] - try: - q_chain_alignments = query_target_entry_alignments.loc[q_chain] - except KeyError: - q_chain_alignments = None - if q_chain_alignments is not None: - for t_chain in q_chain_alignments.index.get_level_values( - "target_chain_mapped" - ).unique(): - if ( - target_entry in self.entries - and self.entries[target_entry].chains[t_chain].holo - ): - continue - q_t_scores: dict[str, float] = {} - # Protein score calculation - ( - q_t_mappings, - protein_scores, - alns, - protein_chain_mapper, - ) = self.get_protein_scores( - query_target_entry_alignments, - query_system, - [f"0.{t_chain}"], - query_system_length, - ) - - if len(alns) == 0 or not len(protein_scores): - continue - q_t_scores.update(protein_scores) - # Pocket score calculation - q_t_scores.update(self.get_pocket_pli_scores(alns, query_system)[0]) - q_t_scores_combined = combine_scores( - q_t_scores, q_t_mappings, protein_chain_mapper - ) - q_t_scores_combined["target_system"] = f"{target_entry}_{t_chain}" - q_t_scores_combined["query_system"] = query_system.id - yield q_t_scores_combined diff --git a/src/plinder/data/utils/annotations/interaction_utils.py b/src/plinder/data/utils/annotations/interaction_utils.py deleted file mode 100644 index 354952c41..000000000 --- a/src/plinder/data/utils/annotations/interaction_utils.py +++ /dev/null @@ -1,371 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from collections import defaultdict -from pathlib import Path - -import gemmi -from mmcif.api.PdbxContainers import DataContainer -from ost import io, mol -from plip.basic.supplemental import whichchain, whichresnumber -from plip.structure.preparation import PDBComplex, PLInteraction - -from plinder.core.utils.log import setup_logger - -log = setup_logger(__name__) - -INTERACTION_TYPES = [ - "hbonds_ldon", - "hbonds_pdon", - "hydrophobic_contacts", - "pication_laro", - "pication_paro", - "halogen_bonds", - "pistacking", - "water_bridges", - "saltbridge_lneg", - "saltbridge_pneg", - "metal_complexes", -] - -# Define available names for chains in PDB format -PDB_AVAILABLE_CHAINS = "ABCDEFGHIJKLMNOPQRSTUVWXYZ" -PDB_AVAILABLE_CHAINS += PDB_AVAILABLE_CHAINS.lower() + "0123456789" - - -def get_symmetry_mate_contacts( - mmcif_filename: Path, contact_threshold: float = 5.0 -) -> dict[tuple[str, int], dict[tuple[str, int], set[int]]]: - """ - Get all contacts within a given threshold between residues which are not in the same asymmetric unit (symmetry mates) - """ - cif = gemmi.read_structure(mmcif_filename.__str__(), merge_chain_parts=False) - cif.setup_entities() - ns = gemmi.NeighborSearch(cif[0], cif.cell, contact_threshold).populate( - include_h=False - ) - cs = gemmi.ContactSearch(contact_threshold) - cs.ignore = gemmi.ContactSearch.Ignore.SameAsu - cs.twice = True - pairs = cs.find_contacts(ns) - results: dict[tuple[str, int], dict[tuple[str, int], set[int]]] = defaultdict( - lambda: defaultdict(set) - ) - for p in pairs: - if p.partner1.residue.is_water() or p.partner2.residue.is_water(): - continue - i1, i2 = p.partner1.residue.label_seq, p.partner2.residue.label_seq - if i1 is None: - i1 = 1 - if i2 is None: - i2 = 1 - c1, c2 = p.partner1.residue.subchain, p.partner2.residue.subchain - results[(c1, i1)][(c2, i2)].add(p.partner1.atom.serial) - return results - - -def get_covalent_connections(data: DataContainer) -> dict[str, list[tuple[str, str]]]: - """ - Get covalent connections from any mmcif file with - _struct_conn. attribute - - Parameters - ---------- - mmcif_file : Path - mmcif file with _struct_conn. attribute - - Returns - ------- - Dict[str, List[Set[str]]] - Mapping of covalent residues - """ - - cov_dict = defaultdict(list) - nucleobase_list = ["A", "C", "U", "G", "DA", "DC", "DG", "DT", "PSU"] - - to_extract = [ - "ptnr1_label_asym_id", - "ptnr2_label_asym_id", - "ptnr1_label_seq_id", - "ptnr2_label_seq_id", - "ptnr1_auth_seq_id", - "ptnr2_auth_seq_id", - "ptnr1_label_comp_id", - "ptnr2_label_comp_id", - "ptnr1_label_atom_id", - "ptnr2_label_atom_id", - "conn_type_id", - ] - cons = data.getObj("struct_conn") - if cons is None: - return {} - for con in cons.getCombinationCountsWithConditions( - to_extract, [("conn_type_id", "in", ["covale", "metalc", "hydrog"])] - ): - con = dict(zip(to_extract, con)) - - if con["conn_type_id"] == "hydrog": - if con["ptnr1_label_comp_id"].strip() not in nucleobase_list: - continue - cov_dict[con["conn_type_id"]].append( - ( - ":".join( - [ - con["ptnr1_auth_seq_id"], - con["ptnr1_label_comp_id"], - con["ptnr1_label_asym_id"], - con["ptnr1_label_seq_id"], - con["ptnr1_label_atom_id"], - ] - ), - ":".join( - [ - con["ptnr2_auth_seq_id"], - con["ptnr2_label_comp_id"], - con["ptnr2_label_asym_id"], - con["ptnr2_label_seq_id"], - con["ptnr2_label_atom_id"], - ] - ), - ) - ) - return cov_dict - - -def extract_ligand_links_to_neighbouring_chains( - all_covalent_dict: dict[str, list[tuple[str, str]]], - ligand_asym_id: str, - neighboring_asym_ids: set[str], - link_type: str = "covale", -) -> set[str]: - covalent_linkages = set() - if link_type in all_covalent_dict: - for link1, link2 in all_covalent_dict[link_type]: - chain1, chain2 = link1.split(":")[2], link2.split(":")[2] - chains = {chain1, chain2} - if len(chains) == 1: - # remove linkages that are to the same chain! - continue - if set(chains).intersection(ligand_asym_id): - # only if ligand is involved - # now check that one chain is neighbour and the other is ligand - # enforce receptor_ligand ordering - if neighboring_asym_ids.intersection([chain1]) and set( - [chain2] - ).intersection(ligand_asym_id): - covalent_linkages.add(f"{link1}__{link2}") - elif neighboring_asym_ids.intersection(chain2) and set( - [chain1] - ).intersection(ligand_asym_id): - covalent_linkages.add(f"{link2}__{link1}") - return covalent_linkages - - -def run_plip(biounit_pdbized: mol.EntityHandle) -> PDBComplex: - """Load pdbized biounit and run plip analysis. - - Parameters - ---------- - biounit_pdbized : mol.EntityHandle - pdbized biounit - - Returns - ------- - PDBComplex - Complex interaction object with all plip related annotation computed - """ - - complex_obj = PDBComplex() - complex_obj.load_pdb(io.EntityToPDBStr(biounit_pdbized).strip(), as_string=True) - complex_obj.analyze() - return complex_obj - - -def pdbize( - full_biounit: mol.EntityHandle, entity: mol.EntityHandle -) -> mol.EntityHandle: - """PDBize entity chains - - Parameters - ---------- - entity : mol.EntityHandle - Entity handle - Returns - ------- - mol.EntityHandle - PDBized entity handle - """ - # Intermediate renaming step - intermediate_names = {} - edi = entity.EditXCS(mol.BUFFERED_EDIT) - for i, chain in enumerate(entity.GetChainList()): - intermediate_names[f"T{i}"] = chain.name - edi.RenameChain(chain, f"T{i}") - edi.UpdateICS() - # Final renaming step - chain_index = 0 - name_mapping = {} - for chain in entity.GetChainList(): - original_name = intermediate_names[chain.name] - original_chain = full_biounit.FindChain(original_name) - if chain_index >= len(PDB_AVAILABLE_CHAINS): - raise ValueError(f"Too many chains ({chain_index}) in entity") - final_name = PDB_AVAILABLE_CHAINS[chain_index] - chain_index += 1 - edi.RenameChain(chain, final_name) - edi.SetChainDescription(chain, original_chain.description) - edi.SetChainType(chain, original_chain.type) - name_mapping[original_name] = final_name - edi.UpdateICS() - return entity, name_mapping - - -def run_plip_on_split_structure( - biounit: mol.EntityHandle, - biounit_selection: mol.EntityHandle, - ligand_chain: str, -) -> tuple[PLInteraction, dict[str, str]] | None: - """Split structure into small PLI complex by ligand - - For every ligand, create a smaller complex for faster plip\ - process and deal with cases where plip ignores small molecule - ligands in the presence of peptides - - Parameters - ---------- - biounit : mol.EntityHandle - biounit - biounit_selection : mol.EntityHandle - selection in biounit of threshold around ligand - ligand_chain: str - {instance}.{chain} of ligand - - Returns - ------- - Tuple[PlipLigand, PDBComplex, dict[str, str]] | None - PLIP ligand, PLIP complex object, mapping of original chain to plip chain - """ - from plip.basic import config - - config.biolip_list = [] - split_structure, chain_mapping = pdbize(biounit, biounit_selection) - ligand_plip_chain = chain_mapping[ligand_chain] - config.PEPTIDES = ( - [ligand_plip_chain] if biounit.FindChain(ligand_chain).is_polymer else [] - ) - # TODO: review this - we might be treating some peptidic ligands as protein here - # Consider passing ligand_like_chains to here, too - - complex_obj = run_plip(split_structure) - ligand_list = [l for l in complex_obj.ligands if l.chain == ligand_plip_chain] - if not len(ligand_list): - log.warning( - f"Could not find ligand at chain {ligand_plip_chain}, originally {ligand_chain}" # in {entry_pdb_id}" - ) - return None - ligand = ligand_list[0] - lig_tag = f"{ligand.hetid}:{ligand.chain}:{ligand.position}" - interactions = complex_obj.interaction_sets[lig_tag] - chain_mapping = {v: k for k, v in chain_mapping.items()} - return interactions, chain_mapping - - -def get_plip_hash( - interactions: PLInteraction, - chain: str, - plip_chain_mapping: dict[str, str], -) -> tuple[dict[str, dict[int, list[str]]], set[(tuple[str, int])]]: - """Get fingerprint hash from plip interaction object - - Parameters - ---------- - interactions : PLInteraction - plip interaction object for a given ligand - chain: str - ligand chain - plip_chain_mapping : Dict[str, str] - chain mapping from plip chain ID to instance.asym ID - - Returns - ------- - str - plip fingerprint hash - """ - - interaction_hashes: dict[str, dict[int, list[str]]] = dict() - waters = set() - for int_type in INTERACTION_TYPES: - int_objs = getattr(interactions, int_type) - interaction_attributes = [] - if int_type in ["hbonds_ldon", "hbonds_pdon"]: - for int_obj in int_objs: - interaction_attributes.append( - "type:hydrogen_bonds" - # + f"__donortype:{int_obj.dtype}__acceptortype:{int_obj.atype}" - + f"__protisdon:{int_obj.protisdon}__sidechain:{int_obj.sidechain}" - ) - elif int_type == "water_bridges": - for int_obj in int_objs: - interaction_attributes.append( - "type:water_bridges" - # + f"__donortype:{int_obj.dtype}__acceptortype:{int_obj.atype}" - + f"__protisdon:{int_obj.protisdon}" - ) - waters.add((whichchain(int_obj.water), whichresnumber(int_obj.water))) - elif int_type == "hydrophobic_contacts": - for int_obj in int_objs: - interaction_attributes.append("type:hydrophobic_contacts") - elif int_type in ["pication_laro", "pication_paro"]: - for int_obj in int_objs: - if int_obj.protcharged: - group = "Aromatic" - else: - # group = int_obj.charge.fgroup - group = "Cation" - interaction_attributes.append( - "type:pi_cation" - + f"__lig_group:{group}" - + f"__protcharged:{int_obj.protcharged}" - ) - elif int_type == "halogen_bonds": - for int_obj in int_objs: - interaction_attributes.append( - "type:halogen_bonds" - # + f"__donortype:{int_obj.donortype}" - # + f"__acceptortype:{int_obj.acctype}" - + f"__sidechain:{int_obj.sidechain}" - ) - elif int_type == "pistacking": - for int_obj in int_objs: - interaction_attributes.append( - f"type:pi_stacks__stack_type:{int_obj.type}" - ) - elif int_type in ["saltbridge_lneg", "saltbridge_pneg"]: - for int_obj in int_objs: - interaction_attributes.append( - "type:salt_bridges" - # + f"__pos_group:{int_obj.positive.fgroup}__neg_group:{int_obj.negative.fgroup}" - + f"__protispos:{int_obj.protispos}" - ) - elif int_type == "metal_complexes": - for int_obj in int_objs: - interaction_attributes.append( - "type:metal_complexes" - + f"__metal_type:{int_obj.metal_type}__target_type:" - + f"{int_obj.target_type}__coordination:{int_obj.coordination_num}__geometry:" - + f"{int_obj.geometry}__location:{int_obj.location}" - ) - for int_obj, int_attr in zip(int_objs, interaction_attributes): - instance_chain, resnr = ( - plip_chain_mapping[int_obj.reschain], - int(int_obj.resnr), - ) - if instance_chain == chain: - continue - if instance_chain not in interaction_hashes: - interaction_hashes[instance_chain] = dict() - if resnr not in interaction_hashes[instance_chain]: - interaction_hashes[instance_chain][resnr] = [] - interaction_hashes[instance_chain][resnr].append(int_attr) - return interaction_hashes, waters diff --git a/src/plinder/data/utils/annotations/interface_gap.py b/src/plinder/data/utils/annotations/interface_gap.py deleted file mode 100644 index cf731bf3d..000000000 --- a/src/plinder/data/utils/annotations/interface_gap.py +++ /dev/null @@ -1,205 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from pathlib import Path -from typing import Any - -import numpy as np -import pandas as pd -from biotite import structure as struc -from biotite.structure import AtomArray - -from plinder.core.structure.atoms import ( - atom_array_from_cif_file, -) -from plinder.core.structure.contacts import ( - get_atom_neighbors, - label_structure_gaps, - pairwise_chain_contacts, -) -from plinder.core.utils.log import setup_logger - -log = setup_logger(__name__) - - -def get_contacts_gaps_overlap( - atoms: AtomArray, - gaps: pd.DataFrame | None, - contacts: pd.DataFrame, - pdb_id: str, - smaller_radius: float = 4.0, - larger_radius: float = 8.0, -) -> pd.DataFrame | None: - smaller_radius = 4.0 - larger_radius = 8.0 - annotations = [] - - for i, r in contacts.iterrows(): - ch1 = r.chain1 - ch2 = r.chain2 - resid1 = r.resid1 - resid2 = r.resid2 - conts = r.contacts - - annotation = { - "pdb_id": pdb_id, - "chain1": ch1, - "resid1": resid1, - "chain2": ch2, - "resid2": resid2, - } - if len(conts) == 0: - continue - - ch1_resi = set([p[0] for p in conts]) - ch2_resi = set([p[1] for p in conts]) - - interface_mask = ( - (atoms.chain_id == ch1) & np.isin(atoms.res_id, list(ch1_resi)) - ) | ((atoms.chain_id == ch2) & np.isin(atoms.res_id, list(ch2_resi))) - interface = atoms[interface_mask].copy() - if gaps is None: - continue - ch1_gaps = gaps.query(f'chain == "{ch1}"') - ch2_gaps = gaps.query(f'chain == "{ch2}"') - ch1_gaps = set(ch1_gaps.gap_start).union(set(ch1_gaps.gap_end)) - ch2_gaps = set(ch2_gaps.gap_start).union(set(ch2_gaps.gap_end)) - gap_mask = ((atoms.chain_id == ch1) & np.isin(atoms.res_id, list(ch1_gaps))) | ( - (atoms.chain_id == ch2) & np.isin(atoms.res_id, list(ch2_gaps)) - ) - gap_atoms = atoms[gap_mask].copy() - - if not gap_atoms.shape[0]: - continue - - for radius in [smaller_radius, larger_radius]: - rad_label = int(round(radius, 0)) - gap_neigh = get_atom_neighbors(interface, gap_atoms, radius=radius) - annot = pd.DataFrame( - [ - {"resi": at.res_id, "resn": at.res_name, "chain": at.chain_id} - for at in gap_neigh - ] - ) - missing_interface_res = 0 - if annot.empty: - annotation[f"interface_atom_gaps_{rad_label}A"] = 0 - annotation[f"missing_interface_residues_{rad_label}A"] = 0 - else: - for ch, ch_gap in [(ch1, ch1_gaps), (ch2, ch2_gaps)]: - missing_interface_res += len( - set(annot.query(f'chain == "{ch}"').resi).intersection(ch_gap) - ) - annotation[f"interface_atom_gaps_{rad_label}A"] = annot.shape[0] - annotation[ - f"missing_interface_residues_{rad_label}A" - ] = missing_interface_res - - annotations.append(annotation) - - return annotations - - -# TODO: review this function -# it does not use the ligand chain definitions! -def annotate_interface_gaps( - cif_file: Path, - protein_chains: list[str] | None = None, - ligand_chains: list[str] | None = None, - smaller_radius: float = 4.0, - larger_radius: float = 8.0, - use_author_fields: bool = False, -) -> dict[str, Any]: - pdb_id = cif_file.stem.split("_")[0].replace("pdb_0000", "") - - if ".cif" in cif_file.name: - atoms = atom_array_from_cif_file(cif_file, use_author_fields=use_author_fields) - else: - raise ValueError(f"unsupported file extension: {cif_file}") - assert atoms is not None - - # Complex atom array - lig_filter = atoms.hetero - prot_filter = struc.filter_amino_acids(atoms) - - if ligand_chains is not None: - # Filter atoms of interest - lig_filter = atoms.hetero & np.isin(atoms.chain_id, np.array(ligand_chains)) - if protein_chains is not None: - prot_filter = struc.filter_amino_acids(atoms) & np.isin( - atoms.chain_id, - np.array(protein_chains), - ) - prot_arr = atoms[prot_filter].copy() - complex_arr = atoms[prot_filter | lig_filter].copy() - ppi_contacts, pli_contacts = pairwise_chain_contacts(complex_arr) - gaps = label_structure_gaps(prot_arr) - pli_missing_df = pd.DataFrame( - get_contacts_gaps_overlap( - atoms, - gaps, - pli_contacts, - pdb_id, - smaller_radius, - larger_radius, - ) - ) - ppi_missing_df = pd.DataFrame( - get_contacts_gaps_overlap( - atoms, - gaps, - ppi_contacts, - pdb_id, - smaller_radius, - larger_radius, - ) - ) - ppi_missing_dict: dict[str, dict[tuple[str, str], dict[str, int]]] = {} - pli_missing_dict: dict[str, dict[tuple[str, str], dict[str, int]]] = {} - if not ppi_missing_df.empty: - ppi_missing_df["chain1_chain2"] = ppi_missing_df[["chain1", "chain2"]].apply( - tuple, axis=1 - ) - ppi_missing_df.set_index("chain1_chain2", inplace=True) - if ppi_missing_df.index.duplicated().any(): - log.warning( - f"found duplicate chain1_chain2 in ppi_missing_df for {cif_file}" - ) - ppi_missing_df = ppi_missing_df[ - ~ppi_missing_df.index.duplicated(keep="first") - ] - ppi_missing_dict = ppi_missing_df[ - [ - "interface_atom_gaps_4A", - "missing_interface_residues_4A", - "interface_atom_gaps_8A", - "missing_interface_residues_8A", - ] - ].to_dict(orient="index") - if not pli_missing_df.empty: - pli_missing_df["chain1_chain2"] = pli_missing_df[["chain1", "chain2"]].apply( - tuple, axis=1 - ) - - pli_missing_df.set_index("chain1_chain2", inplace=True) - if pli_missing_df.index.duplicated().any(): - log.warning( - f"found duplicate chain1_chain2 in pli_missing_df for {cif_file}" - ) - pli_missing_df = pli_missing_df[ - ~pli_missing_df.index.duplicated(keep="first") - ] - pli_missing_dict = pli_missing_df[ - [ - "interface_atom_gaps_4A", - "missing_interface_residues_4A", - "interface_atom_gaps_8A", - "missing_interface_residues_8A", - ] - ].to_dict(orient="index") - - return { - "ppi_interface_gap_annotation": ppi_missing_dict, - "ligand_interface_gap_annotation": pli_missing_dict, - } diff --git a/src/plinder/data/utils/annotations/ligand_utils.py b/src/plinder/data/utils/annotations/ligand_utils.py deleted file mode 100644 index a5ccff606..000000000 --- a/src/plinder/data/utils/annotations/ligand_utils.py +++ /dev/null @@ -1,1546 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import itertools -import logging -import re -import typing as ty -from collections import Counter, defaultdict -from functools import cache, cached_property -from pathlib import Path - -import numpy as np -import pandas as pd -from mmcif.api.PdbxContainers import DataContainer -from openbabel import pybel -from ost import io, mol -from ost.conop import GetDefaultLib -from pydantic import BeforeValidator, Field -from rdkit import Chem, RDLogger -from rdkit.Chem import QED, AllChem, Crippen, rdMolDescriptors -from rdkit.Chem.rdchem import Mol, RWMol - -from plinder.core.utils.config import get_config -from plinder.core.utils.constants import BASE_DIR -from plinder.data.utils.annotations.interaction_utils import ( - extract_ligand_links_to_neighbouring_chains, - get_plip_hash, - pdbize, - run_plip_on_split_structure, -) -from plinder.data.utils.annotations.protein_utils import Chain -from plinder.data.utils.annotations.rdkit_utils import set_smiles_from_ligand_ost -from plinder.data.utils.annotations.utils import DocBaseModel - -# TODO: replace above with below -# from plinder.data.utils.annotations.rdkit_utils import set_smiles_from_ligand_ost_v2 - -COMPOUND_LIB = GetDefaultLib() -PEPTIDE_TYPES = [ - mol.CHAINTYPE_POLY, - mol.CHAINTYPE_POLY_PEPTIDE_D, - mol.CHAINTYPE_POLY_PEPTIDE_L, -] - -DNA_TYPES = [mol.CHAINTYPE_POLY_DN] - -RNA_TYPES = [mol.CHAINTYPE_POLY_RN] - -MIXED_NUCLEIC_ACID_TYPES = [mol.CHAINTYPE_POLY_DN_RN, mol.CHAINTYPE_POLY_PEPTIDE_DN_RN] - -OLIGOSACCHARIDE_TYPES = [ - mol.CHAINTYPE_POLY_SAC_D, - mol.CHAINTYPE_POLY_SAC_L, - mol.CHAINTYPE_OLIGOSACCHARIDE, - mol.CHAINTYPE_BRANCHED, -] - -MACROCYCLE_TYPES = [mol.CHAINTYPE_MACROLIDE, mol.CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE] - -NON_SMALL_MOL_LIG_TYPES = ( - PEPTIDE_TYPES - + DNA_TYPES - + RNA_TYPES - + MIXED_NUCLEIC_ACID_TYPES - + OLIGOSACCHARIDE_TYPES - + MACROCYCLE_TYPES -) - - -def lig_has_dummies( - ligand_code: str, - dummy_lig_list: list[str] = [ - "DUM", - "UNX", - "ASX", - "GLX", - "UNL", - "UNK", - "UPL", - "DN", - "N", - ], -) -> bool: - """Check for ccd codes containing dummy/unknown entries - - Args: - ligand_code str: ligand CCD code - dummy_lig_list (list, optional): list of ccd codes for unknown or dummy entries. - Defaults to ['DUM', 'UNX', 'UNL', 'UNK', 'UPL', 'DN', 'N']. - - Returns: - bool: if ligand considered as dummy and treated as artifact - """ - # check for dummy list including composites, too! - return len(set(ligand_code.split("-")).intersection(dummy_lig_list)) > 0 - - -def get_ccd_smiles_dict(ciffile: Path) -> dict[str, str]: - df = pd.read_parquet(ciffile.parent / "components.parquet") - return dict(zip(df["binder_id"], df["canonical_smiles"])) - - -def sort_ccd_codes(code_list: list[str]) -> list[str]: - """Pick long first, then alphabetical letters followed by numbers - Args: - code_list (Set[str]): set of CCD strings - - Returns: - List[str]: list of sorted CCD string set - """ - code_list = sorted(sorted(code_list), key=len, reverse=True) - final_list = [code for code in code_list if not re.findall("([0-9])", code[0])] + [ - code for code in code_list if re.findall("([0-9])", code[0]) - ] - return final_list - - -@cache -def get_ccd_synonyms(data_dir: Path) -> tuple[list[set[str]], dict[str, str]]: - """Get Synonym dictonary for CCD SMILES - CCD smiles dict from download_components_cif - and get_ccd_smiles_dict - - Returns: - Dict[str, str]: dictonary mapping synonymous CCD code to preferred one - """ - from plinder.data.pipeline.io import download_components_cif - - ccd_lib_cifpath = download_components_cif(data_dir=data_dir) - smidict = get_ccd_smiles_dict(ccd_lib_cifpath) - ccd_df = pd.DataFrame.from_dict(smidict, orient="index").reset_index() - # note: SMILES assumed to be CANONICALIZED by OE read by get_ccd_smiles_dict() - ccd_df.columns = ["ccd_code", "SMILES"] - # remove dummies - ccd_df = ccd_df[~ccd_df["ccd_code"].apply(lig_has_dummies)] - ccd_sets = ccd_df.groupby("SMILES").aggregate(list).reset_index() - # ccd_sets - ccd_sets["ccd_synonym_count"] = ccd_sets["ccd_code"].apply(lambda x: len(x)) - ccd_dups = ccd_sets[ccd_sets.ccd_synonym_count > 1].copy() - list_of_synonym_sets = [set(x) for x in ccd_dups["ccd_code"].to_list()] - # keep unique_ccd as sorted first entry - ccd_dups["unique_ccd"] = ccd_dups["ccd_code"].apply(lambda x: sort_ccd_codes(x)[0]) - ccd_dups_exp = ccd_dups.explode("ccd_code") - ccd_dups_exp.index = ccd_dups_exp["ccd_code"] - ccd_synonym_dict = ccd_dups_exp["unique_ccd"].to_dict() - return (list_of_synonym_sets, ccd_synonym_dict) - - -# lazy evaluate data fetches referenced as module globals -# TODO : clean this up and deduplicate extras with pipeline.io -COFACTORS = None -LIST_OF_CCD_SYNONYMS = None -CCD_SYNONYMS_DICT = None -# instantiate artifact list once and reuse variable -ARTIFACTS = None -KINASE_INHIBITORS = None -BINDING_AFFINITY = None - - -def add_missed_synonyms(current_set: set[str]) -> set[str]: - assert LIST_OF_CCD_SYNONYMS is not None - missed_synonyms = [ - x.difference(current_set) - for x in LIST_OF_CCD_SYNONYMS - if len(x.intersection(current_set)) > 0 - ] - return set(itertools.chain(*missed_synonyms)).union(current_set) - - -def get_unique_ccd_longname(longname: str) -> str: - assert CCD_SYNONYMS_DICT is not None - - if longname.startswith("PRD_"): - return longname - else: - return "-".join([CCD_SYNONYMS_DICT.get(s, s) for s in longname.split("-")]) - - -def get_ligand_chainid_comp_id_map(data: DataContainer) -> dict[str, set[str]]: - atom_sites = data.getObj("atom_site") - atom_site_columns = ["group_PDB", "label_comp_id", "label_asym_id"] - if atom_sites is None: - return {} - - chain_comp_id_map = defaultdict(set) - for atom in atom_sites.getCombinationCountsWithConditions( - atom_site_columns, [("group_PDB", "eq", "HETATM")] - ): - chain_comp_id_map[atom[2]].add(atom[1]) - return chain_comp_id_map - - -def get_bond_info( - data: DataContainer, comp_ids: set[str] -) -> dict[str, list[tuple[str, str, str]]]: - comp_bond_info = data.getObj("chem_comp_bond") - if comp_bond_info is None: - return {} - comp_bond_cols = ["comp_id", "atom_id_1", "atom_id_2", "value_order"] - bonds_dict = defaultdict(list) - for bond in comp_bond_info.getCombinationCountsWithConditions( - comp_bond_cols, [("comp_id", "in", comp_ids)] - ): - if bond[0] == "HOH": - continue - bonds_dict[bond[0]].append((bond[1], bond[2], bond[3])) - return bonds_dict - - -def get_all_indices(lst: list[str], item: ty.Any) -> list[int]: - """ - Get all indices of an item in a list - - Parameters - ---------- - lst : lst - The first parameter. - - Returns - ------- - list - list of indices of the item in the list - """ - my_list = np.array(lst) - return [int(i) for i in np.where(my_list == item)[0]] - - -def bond_pdb_order(value_order: str) -> Chem.rdchem.BondType: - """ - Get rdkit bond type from pdb order - - Parameters - ---------- - value_order : str - - Returns - ------- - Chem.rdchem.BondType - """ - if value_order.casefold() == "sing": - return Chem.rdchem.BondType(1) - if value_order.casefold() == "doub": - return Chem.rdchem.BondType(2) - if value_order.casefold() == "trip": - return Chem.rdchem.BondType(3) - return None - - -def get_rdkit_mol_from_pdb_block( - pdb_block: str, bonds_dict: dict[str, list[tuple[str, str, str]]] -) -> str: - mol = AllChem.MolFromPDBBlock(pdb_block) - atoms_ids = [ - f"{atm.GetPDBResidueInfo().GetResidueName().strip()}" - + f":{atm.GetPDBResidueInfo().GetName().strip()}" - for atm in mol.GetAtoms() - ] - - rw_mol = RWMol(mol) - for comp_id, bonds in bonds_dict.items(): - for row in bonds: - atom_1 = row[0] - atom_2 = row[1] - - if (f"{comp_id}:{atom_1}" not in atoms_ids) | ( - f"{comp_id}:{atom_2}" not in atoms_ids - ): - # extra atom - pass - - if atom_1.startswith("H") | atom_2.startswith("H"): - # skip hydrogens - pass - else: - try: - atom_1_ids = get_all_indices(atoms_ids, f"{comp_id}:{atom_1}") - atom_2_ids = get_all_indices(atoms_ids, f"{comp_id}:{atom_2}") - for atom_1_id, atom_2_id, order in zip( - atom_1_ids, atom_2_ids, np.repeat(row[2], len(atom_1_ids)) - ): - bond_order = bond_pdb_order(order) - rw_mol.RemoveBond(int(atom_1_id), int(atom_2_id)) - rw_mol.AddBond(int(atom_1_id), int(atom_2_id), bond_order) - except ValueError: - print( - f"Error perceiving {atom_1} - {atom_2} bond in _chem_comp_bond" - ) - except RuntimeError: - print(f"Duplicit bond {atom_1} - {atom_2}") - - bonded_mol = rw_mol.GetMol() - return str(Chem.MolToSmiles(bonded_mol)) - - -def get_smiles_from_cif( - data: DataContainer, ent: io.EntityHandle, polymer_cutoff: int = 20 -) -> dict[str, str]: - rdk_mols = {} - chain_id_comp_id_map = get_ligand_chainid_comp_id_map(data) - for chain_id, list_of_comp_ids in chain_id_comp_id_map.items(): - bonds_dict = get_bond_info(data, list_of_comp_ids) - mol_ent = mol.CreateEntityFromView( - ent.Select(f"chain='{chain_id}'"), - True, - ) - # If number of residue is withing cutoff range - if len(mol_ent.residues) < polymer_cutoff: - pdb_block = io.EntityToPDBStr(pdbize(ent, mol_ent)[0]) - rdk_mols[chain_id] = get_rdkit_mol_from_pdb_block(pdb_block, bonds_dict) - # Skip water - elif sum([res.name == "HOH" for res in mol_ent.residues]) > 0: - continue - return rdk_mols - - -def get_rdkit_mol_with_bond_order_from_cif( - rdk_smiles_dict: dict[str, str], chain_id: str -) -> str: - return rdk_smiles_dict.get(chain_id, "") - - -def get_chain_type(chain_type: str) -> str: - """ - Get chain type - - Parameter - --------- - chain_type : str, - ost chain type - - Return - ------ - str - ligand type - """ - if chain_type == mol.CHAINTYPE_NON_POLY: - return "SMALLMOLECULE" - if chain_type in PEPTIDE_TYPES: - return "PEPTIDE" - elif chain_type in DNA_TYPES: - return "DNA" - elif chain_type in RNA_TYPES: - return "RNA" - elif chain_type in MIXED_NUCLEIC_ACID_TYPES: - return "MIXED" - elif chain_type in OLIGOSACCHARIDE_TYPES: - return "SACCHARIDE" - elif chain_type in MACROCYCLE_TYPES: - return "MACROCYCLES" - else: - return "UNKNOWN" - - -@cache -def parse_cofactors(data_dir: Path) -> set[str]: - """Download and parse cofactors. - - Returns - ------- - Set[str] - Set of cofactors - - """ - from plinder.data.pipeline.io import download_cofactors - - cofactors_json = download_cofactors(data_dir=data_dir) - extra = { - "Ascorbic acid": ["UU3"], - "Coenzyme F420": ["6J4", "F42"], - "Factor F430": ["F43", "M43"], - "Pantetheine": ["PNY"], - "Pantothenic acids": ["66S", "8Q1", "PAU"], - "Nicotinamide": ["NCA"], - "Adenosine nucleotides": [ - "A", - "AMP", - "ATP", - "ADP", - ], # + ["ANP"], # ANP is a mimic-inhibitor - "Guanosine nucleotides": [ - "G", - "GTP", - "GDP", - "GMP", - "CPG", - "G25", - "5GP", - ], # + ["GNP", "GTN"], # GNP/GTN is inhibitor - "Cytidine nucleotides": ["C", "C5P", "C25", "CDP", "CTP"], - "Thymidine nucleotides": ["T", "TMP", "DT", "TTP", "THM", "TYD"], - "Uridine nucleotides": ["U", "DU", "U5P", "U25", "UMP", "UDP", "UTP"], - "MIO": ["CRW"], - "NAD": ["NAH"], - "Glutathione": ["CYP"], - "Biopterin": ["HBL", "BH4", "THB"], - "Tetrahydrofolic acid": ["MEF"], - "Lumazine": ["DLZ"], - "Menaquinone": ["MQ8", "MQ9", "MQE", "7MQ"], - "Heme": ["1CP", "CP3", "MMP", "UP2", "UP3"], - "Methanopterin": ["H4M", "H4Z"], - "Lipoamide": ["LPM"], - "Ubiquinone": ["DCQ", "HQE", "PLQ"], - "Pyridoxal": ["PXL", "UEG"], - "Siderophores": ["488", "EB4", "SE8"], - "Methanofuran": ["MFN"], - "Vitamin A": ["BCR", "ECH", "EQ3", "RAW"], - "Vitamin K1": ["PQN"], - "CHLOROPHYLL and similar": [ - "CLA", - "CHL", - "CL0", - "CL1", - "CL2", - "CL7", - "BCB", - "BCL", - "07D", - "G9R", - "PEB", - "PUB", - "CYC", - "BPH", - ], - # "Lipids": ["SPH"], # TODO: ? - # "Sugars": ["NAG", "BCG", "GLC"], # TODO: more? - # - } - cofactors = set() - for c in cofactors_json: - for c_list in cofactors_json[c]: - cofactors |= set(c_list.get("cofactors", [])) - for c in extra: - cofactors |= set(extra[c]) - - # add missed synonyms - cofactors = add_missed_synonyms(cofactors) - - return cofactors - - -@cache -def parse_artifacts() -> set[str]: - """Get and parse artifacts - Returns: - set[str]: set[str] - """ - artifact_log = BASE_DIR / "utils/annotations/static_files/artifacts_badlist.csv" - with open(artifact_log, "r") as f: - lines = f.readlines() - artifacts = {l.strip() for l in lines if not l.startswith("#")} - # add missed synonyms - artifacts = add_missed_synonyms(artifacts) - return artifacts - - -@cache -def parse_kinase_inhibitors(data_dir: Path) -> set[str]: - from plinder.data.pipeline.io import download_kinase_data - - kinase_ligand_path = download_kinase_data(data_dir=data_dir) - kinase_ligand_path = kinase_ligand_path.with_name("kinase_ligand_ccd_codes.parquet") - kinase_ligand_df = pd.read_parquet(kinase_ligand_path) - return set(kinase_ligand_df["PDB-code"]) - - -@cache -def get_binding_affinity(data_dir: Path) -> ty.Any: - from plinder.data.pipeline.io import download_affinity_data - - return download_affinity_data(data_dir=data_dir) - - -def get_num_resolved_heavy_atoms(resolved_smiles: str) -> int: - obmol = pybel.readstring("smi", resolved_smiles) - obmol.removeh() - return len(obmol.atoms) - - -# TODO: replace above with below -# def get_num_resolved_heavy_atoms(matched_smiles: str) -> int: -# matched_mol = Chem.MolFromSmiles(matched_smiles, sanitize=False) -# return rdMolDescriptors.CalcNumHeavyAtoms(matched_mol) - - -def get_len_of_longest_linear_hydrocarbon_linker( - mol: Mol, - max_count: int = 50, - link_unit_smarts: str = "[#6D2R0]", -) -> int: - """Estimate maximum linker length defined by link_unit_smarts, eg. - unbranched hydrocarbons (default) - - Args: - mol (Mol): RDKit molecule - max_count (int, optional): - Max count for linker. Defaults to 50. - link_unit_smarts (str, optional): - Linker unit defined by SMARTS. Defaults to "[#6D2R0]". - - Returns: - int: maximum linker length defined by link_unit_smarts (default: unbranched hydrocarbon) - """ - try: - # needs ring info! - Chem.SanitizeMol( - mol, sanitizeOps=Chem.rdmolops.SanitizeFlags.SANITIZE_SYMMRINGS - ) - # length of longest hydrocarbon chain (excludes the ends and rings) - for i in range(max_count): - # chain_smarts = "[#6D2R0,#6D1R0]" * (i+1) # includes the ends - chain_smarts = "~".join([link_unit_smarts] * (i + 1)) - if len(mol.GetSubstructMatches(Chem.MolFromSmarts(chain_smarts))) == 0: - return i - # TODO: what to do if fails or not found? now returns -1 - return -1 - except: - return -1 - - -def is_excluded_mol( - smiles: str, - min_C_threshold: int = 2, - min_HA_threshold: int = 5, - max_charge: int = 2, - max_linear_hydrocarbon_linker: int = 12, -) -> bool: - """Exclude some molecules by default as useless for druglikeness - Uses OR logic for violating rules: - - less than 2 carbon atoms - - less than 5 non-hydrogen atoms - - charge larger than +/- 2 - - unbranched hydrocarbon linker no longer than 12 - - Args: - smiles (str): molecule SMILES - min_C_threshold (int, optional): - Minimum carbon atom count. Defaults to 2. - min_HA_threshold (int, optional): - Minimum non-hydrogen atom count. Defaults to 5. - max_charge (int, optional): - Maximum allowed absolute charge. Defaults to 2. - max_linear_hydrocarbon_linker (int, optional): - Maximum allowed unbranched hydrocarbon linker. Defaults to 12. - - Returns: - bool: should molecule be considered as artifact - """ - mol = Chem.MolFromSmiles(smiles, sanitize=False) - - # get heavy atom and carbon counts - carbon = Chem.MolFromSmarts("[#6]") - numC = len(mol.GetSubstructMatches(carbon)) - numHA = mol.GetNumHeavyAtoms() - - if numHA < min_HA_threshold or numC < min_C_threshold: - return True - - # get formal charge - charge = Chem.rdmolops.GetFormalCharge(mol) - if abs(charge) > max_charge: - return True - elif ( - get_len_of_longest_linear_hydrocarbon_linker(mol) - > max_linear_hydrocarbon_linker - ): - return True - else: - return False - - -def is_single_atom_or_ion(mol: Mol) -> bool: - numHA = mol.GetNumHeavyAtoms() - skip_single_elems = Chem.MolFromSmarts("[#6,#1,#0,#7,#8,#15,#16,#34,#52]") - numCHNOPSetc = len(mol.GetSubstructMatches(skip_single_elems)) - return numHA == 1 and numCHNOPSetc == 0 - - -def annotate_interface_gaps_per_chain( - interface_proximal_gaps: dict[str, dict[tuple[str, str], dict[str, int]]], - asym_id: str, -) -> tuple[int | None, ...]: - try: - ppi_atoms_within_4A_of_gap = sum( - [ - v["interface_atom_gaps_4A"] - for k, v in interface_proximal_gaps[ - "ppi_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - ppi_atoms_within_4A_of_gap = None - - try: - ppi_atoms_within_8A_of_gap = sum( - [ - v["interface_atom_gaps_8A"] - for k, v in interface_proximal_gaps[ - "ppi_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - ppi_atoms_within_8A_of_gap = None - try: - num_missing_ppi_interface_residues = sum( - [ - v["missing_interface_residues_4A"] - for k, v in interface_proximal_gaps[ - "ppi_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - num_missing_ppi_interface_residues = None - try: - pli_atoms_within_4A_of_gap = sum( - [ - v["interface_atom_gaps_4A"] - for k, v in interface_proximal_gaps[ - "ligand_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - pli_atoms_within_4A_of_gap = None - - try: - pli_atoms_within_8A_of_gap = sum( - [ - v["interface_atom_gaps_8A"] - for k, v in interface_proximal_gaps[ - "ligand_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - pli_atoms_within_8A_of_gap = None - try: - num_missing_pli_interface_residues = sum( - [ - v["missing_interface_residues_4A"] - for k, v in interface_proximal_gaps[ - "ligand_interface_gap_annotation" - ].items() - if asym_id in k - ] - ) - except TypeError: - num_missing_pli_interface_residues = None - - return ( - ppi_atoms_within_4A_of_gap, - ppi_atoms_within_8A_of_gap, - num_missing_ppi_interface_residues, - pli_atoms_within_4A_of_gap, - pli_atoms_within_8A_of_gap, - num_missing_pli_interface_residues, - ) - - -def validate_chain_residue(obj: dict[str, ty.Any]) -> dict[str, ty.Any]: - clean = {} - for k, v in obj.items(): - key = tuple(k.split(",")) if isinstance(k, str) else k - if isinstance(v, dict): - clean[key] = validate_chain_residue(v) - else: - clean[key] = v - return clean # type: ignore - - -CrystalContacts = ty.Annotated[ - dict[tuple[str, int], set[int]], - BeforeValidator(validate_chain_residue), - Field(default_factory=dict), -] - - -class Ligand(DocBaseModel): - pdb_id: str = Field( - default_factory=str, - description="__RCSB PDB ID, see https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entry.id.html", - ) - biounit_id: str = Field(default_factory=str, description="__Biounit id") - asym_id: str = Field(default_factory=str, description="Ligand chain asymmetric id") - instance: int = Field(default_factory=int, description="Biounit instance ID") - ccd_code: str = Field( - default_factory=str, - description="Ligand Chemical Component Dictionary (CCD) code", - ) - plip_type: str = Field(default_factory=str, description="PLIP ligand type") - bird_id: str = Field(default_factory=str, description="Ligand BIRD id") - centroid: list[float] = Field( - default_factory=list, description="Ligand center of geometry" - ) - smiles: str = Field( - default_factory=str, - description="Ligand SMILES based on OpenStructure dictionary lookup, or resolved SMILES if not in dictionary", - ) - resolved_smiles: str = Field( - default_factory=str, description="SMILES of only resolved ligand atoms" - ) - residue_numbers: list[int] = Field( - default_factory=list, description="__Ligand residue numbers" - ) - rdkit_canonical_smiles: str | None = Field( - default=None, description="RDKit canonical SMILES (Recommended)" - ) - molecular_weight: float | None = Field(default=None, description="Molecular weight") - crippen_clogp: float | None = Field( - default=None, - description="Ligand Crippen MlogP, see https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html", - ) - num_rot_bonds: int | None = Field( - default=None, description="Number of rotatable bonds" - ) - num_hbd: int | None = Field( - default=None, description="Number of hydrogen bond donors" - ) - num_hba: int | None = Field( - default=None, description="Number of hydrogen bond acceptors" - ) - num_rings: int | None = Field(default=None, description="Number of rings") - num_heavy_atoms: int | None = Field( - default=None, description="Number of heavy atoms" - ) - is_covalent: bool = Field( - default=False, description="Indicator of whether a ligand is a covalent ligand" - ) - covalent_linkages: set[str] = Field( - default_factory=set[str], - description="Ligand covalent linkages as described in https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn.html " - + "with _struct_conn.conn_type_id == 'covale', reported in format " - + "{auth_resid}:{resname}{assym_id}{seq_resid}{atom_name}__{auth_resid}:{resname}{assym_id}{seq_resid}{atom_name}", - ) - neighboring_residues: dict[str, list[int]] = Field( - default_factory=dict, - description="Dictionary of neighboring residues, with {instance}.{chain} key and residue number value", - ) - neighboring_ligands: list[str] = Field( - default_factory=list, - description="__List of neighboring ligands {instance}.{chain}", - ) - interacting_residues: dict[str, list[int]] = Field( - default_factory=dict, - description="Dictionary of interacting residues, with {instance}.{chain} key and residue number value", - ) - interacting_ligands: list[str] = Field( - default_factory=list, - description="__List of interacting ligands {instance}.{chain}", - ) - interactions: dict[str, dict[int, list[str]]] = Field( - default_factory=dict, - description="__Dictionary of {instance}.{chain} to residue number to list of PLIP hashes", - ) - neighboring_residue_threshold: float = Field( - default=6.0, - description="__Maximum distance to consider protein residues neighboring", - ) - neighboring_ligand_threshold: float = Field( - default=4.0, description="__Maximum distance to consider ligands neighboring" - ) - num_neighboring_ppi_atoms_within_4A_of_gap: int | None = Field( - default=None, - description="Number of missing neighboring protein-protein interface atoms within 4 ร… of ligand of interest", - ) - num_neighboring_ppi_atoms_within_8A_of_gap: int | None = Field( - default=None, - description="Number of missing neighboring protein-protein interface atoms within 8 ร… of ligand of interest", - ) - num_missing_ppi_interface_residues: int | None = Field( - default=None, - description="Number of missing neighboring protein-protein interface residues within 4 ร… of ligand of interest", - ) - num_pli_atoms_within_4A_of_gap: int | None = Field( - default=None, - description="Number of missing neighboring protein-ligand interface atoms within 4 ร… of ligand of interest", - ) - num_pli_atoms_within_8A_of_gap: int | None = Field( - default=None, - description="Number of missing neighboring protein-ligand interface atoms within 8 ร… of ligand of interest", - ) - num_missing_pli_interface_residues: int | None = Field( - default=None, - description="Number of missing neighboring protein-ligand interface residues within 4 ร… of ligand of interest", - ) - num_resolved_heavy_atoms: int | None = Field( - default=None, description="Number of resolved heavy atoms in a ligand" - ) - num_unresolved_heavy_atoms: int | None = Field( - default=None, description="Number of unresolved heavy atoms in a ligand" - ) - tpsa: float | None = Field( - default=None, description="Topological polar surface area" - ) - qed: float | None = Field( - default=None, - description="Ligand QED score, a measure of drug-likeness, see https://www.rdkit.org/new_docs/source/rdkit.Chem.QED.html", - ) - is_ion: bool = Field( - default=False, description="Indicator of whether a ligand is an ion" - ) - is_lipinski: bool = Field( - default=False, - description="Indicator of whether a ligand satisfies Lipinski Ro5", - ) - is_fragment: bool = Field( - default=False, - description="Indicator of whether a ligand satisfies fragment Ro3", - ) - is_oligo: bool = Field( - default=False, - description="Indicator of whether a ligand is an oligopeptide, oligosaccharide or oligopeptide", - ) - is_cofactor: bool = Field( - default=False, description="Indicator of whether a ligand is a cofactor" - ) - in_artifact_list: bool = Field( - default=False, - description="Indicator of whether a ligand is in the artifact list", - ) - is_artifact: bool = Field( - default=False, description="Indicator of whether a ligand is an artifact" - ) - is_other: bool = Field( - default=False, - description="Indicator of whether a ligand type is not classified as any types of small molecule " - + "(Lipinski, Fragment or covalent), ion, cofactor, oligo (peptide, saccharide or nucleotide) or artifact", - ) - is_invalid: bool = Field( - default=False, description="Indicator of whether a ligand is invalid" - ) - unique_ccd_code: str | None = Field( - default=None, description="Ligand representative CCD code after de-duplicating" - ) - crystal_contacts: CrystalContacts = Field( - default_factory=dict, - description="__Dictionary of {instance}.{chain} to residue number to set of interacting crystal contacts", - ) - waters: dict[str, list[int]] = Field( - default_factory=dict, - description="__Dictionary of {instance}.{chain} to list of interacting water residue numbers", - ) - posebusters_result: dict[str, ty.Any] = Field( - default_factory=dict, - description="__Results from running posebusters with 're-dock'", - ) - """ - This dataclass defines as system which included a protein-ligand complex - and it's neighboring ligands and protein residues - - """ - - def set_rdkit(self) -> None: - try: - rdkit_compatible_mol = Chem.MolFromSmiles(self.smiles) - # TODO: Watch out for round trip issues reported in - # https://github.com/rdkit/rdkit/issues/1740 - self.rdkit_canonical_smiles = Chem.CanonSmiles(self.smiles) - self.molecular_weight = rdMolDescriptors.CalcExactMolWt( - rdkit_compatible_mol - ) - self.num_rot_bonds = rdMolDescriptors.CalcNumRotatableBonds( - rdkit_compatible_mol - ) - self.num_hba = rdMolDescriptors.CalcNumHBA(rdkit_compatible_mol) - self.num_hbd = rdMolDescriptors.CalcNumHBD(rdkit_compatible_mol) - self.crippen_clogp = Crippen.MolLogP(rdkit_compatible_mol) - self.num_rings = rdMolDescriptors.CalcNumRings(rdkit_compatible_mol) - self.num_heavy_atoms = rdMolDescriptors.CalcNumHeavyAtoms( - rdkit_compatible_mol - ) - self.tpsa = rdMolDescriptors.CalcTPSA(rdkit_compatible_mol) - self.qed = QED.qed(rdkit_compatible_mol) - self.num_resolved_heavy_atoms = get_num_resolved_heavy_atoms( - self.resolved_smiles - ) - - if self.num_heavy_atoms and self.num_resolved_heavy_atoms: - self.num_unresolved_heavy_atoms = ( - self.num_heavy_atoms - self.num_resolved_heavy_atoms - ) - # classify ligand based on above molecule - self.classify_ligand_type(rdkit_compatible_mol) - - except: - logging.warning(f"Error in setting rdkit for {self.id}") - self.is_invalid = True - pass - - def classify_ligand_type(self, mol: Mol) -> None: - """Get more granular classification of ligand. - Use oligo smarts and lipinski rules to assign ligand classifications in - addition to ligand classification obtained from PLIP - - Note - ---- - Oligo smarts obtained from https://doi.org/10.1021/acs.jcim.3c01573 - - Args: - mol (Mol): RDKit compatible molecule - """ - RDLogger.DisableLog("rdApp.*") - oligo_smarts = { - "oligopeptide": Chem.MolFromSmarts("C(=O)C[N;D2,D3]C(=[O;D1])CN"), - "oligosaccharide": Chem.MolFromSmarts( - "O-[C;R0,R1]-[C;R0,R1]-[O,S;R0;D2]-[C;R1]-[O;R1]" - ), - "oligonucleotide": Chem.MolFromSmarts("P(=O)([O-,OH])(OC[C;r5])O[C;r5]"), - } - - if mol is not None: - if is_single_atom_or_ion(mol): - self.is_ion = True - else: - for sm in oligo_smarts: - try: - if mol.HasSubstructMatch(oligo_smarts[sm]): - # TODO: review - reduced to one class - self.is_oligo = True - except RuntimeError: - self.is_invalid = True - else: - self.is_invalid = True - - # Lipinski like Ro3 and Ro5 - for non ions only - if ( - self.is_ion == False - and self.is_invalid == False - and self.molecular_weight is not None - and self.crippen_clogp is not None - and self.num_hbd is not None - and self.num_hba is not None - ): - if ( - self.molecular_weight < 300 - and self.crippen_clogp < 3 - and self.num_hbd <= 3 - and self.num_hba <= 3 - ): - self.is_fragment = True - self.is_lipinski = True - elif ( - self.molecular_weight < 500 - and self.crippen_clogp < 5 - and self.num_hbd <= 5 - and self.num_hba <= 10 - ): - self.is_lipinski = True - - @classmethod - def from_pli( - cls, - pdb_id: str, - biounit_id: str, - biounit: mol.EntityHandle, - ligand_instance: int, - ligand_chain: Chain, - residue_numbers: list[int], - ligand_like_chains: dict[str, str], - interface_proximal_gaps: dict[str, dict[tuple[str, str], dict[str, int]]], - all_covalent_dict: dict[str, list[tuple[str, str]]], - plip_complex_threshold: float = 10.0, - neighboring_residue_threshold: float = 6.0, - neighboring_ligand_threshold: float = 4.0, - data_dir: ty.Optional[Path] = None, - ) -> Ligand | None: - """ - Load ligand object from protein-ligand interaction complex - along with other information binding site information - Parameters - ---------- - cls : Ligand - pdb_id : str - biounit_id : str - biounit : mol.EntityHandle - Biounit openstructure mol.EntityHandle - ligand_instance : int - Ligand biounit instance - ligand_chain : Chain - Ligand chain object - ligand_like_chains: dict[str, str] - Chain: chain type for other ligand-like chains in the entry - interface_proximal_gaps: dict[str, dict[tuple[str, str], dict[str, int]]] - TODO: document - all_covalent_dict : dict[str, list[tuple[str, str]]] - All "covalent" residue in entry as defined by mmcif annotations. - They types are separated by dictionary key and they include: - "covale": actual covalent linkage - "metalc": other dative bond interactions\ - like metal-ligand dative bond - "hydrogc": strong hydorogen bonding of nucleic acid - For the purpose of covalent annotations, we selected "covale" for - downstream processing. - plip_complex_threshold: float = 10.0 - Maximum distance from ligand to residues to be - included for pli calculations. - data_dir : Path, optional - location of plinder root - """ - global \ - COFACTORS, \ - ARTIFACTS, \ - LIST_OF_CCD_SYNONYMS, \ - CCD_SYNONYMS_DICT, \ - KINASE_INHIBITORS, \ - BINDING_AFFINITY - if LIST_OF_CCD_SYNONYMS is None or CCD_SYNONYMS_DICT is None: - if data_dir is None: - raise ValueError( - "data_dir must be provided if CCD_SYNONYMS_DICT or LIST_OF_CCD_SYNONYMS is None" - ) - LIST_OF_CCD_SYNONYMS, CCD_SYNONYMS_DICT = get_ccd_synonyms(data_dir) - if COFACTORS is None: - COFACTORS = parse_cofactors(data_dir) - if ARTIFACTS is None: - ARTIFACTS = parse_artifacts() - if KINASE_INHIBITORS is None: - KINASE_INHIBITORS = parse_kinase_inhibitors(data_dir) - if BINDING_AFFINITY is None: - BINDING_AFFINITY = get_binding_affinity(data_dir) - ligand_instance_chain = f"{ligand_instance}.{ligand_chain.asym_id}" - residue_selection = " or ".join(f"rnum={rnum}" for rnum in residue_numbers) - ligand_selection = f"cname={mol.QueryQuoteName(ligand_instance_chain)} and ({residue_selection})" - biounit_selection = mol.CreateEntityFromView( - biounit.Select( - f"{plip_complex_threshold} <> [{ligand_selection}]", - mol.QueryFlag.MATCH_RESIDUES, - ), - True, - ) - plip_output = run_plip_on_split_structure( - biounit, - biounit_selection, - ligand_instance_chain, - ) - if plip_output is None: - return None - (interactions, plip_chain_mapping) = plip_output - ccd_code = "-".join( - biounit.FindResidue(ligand_instance_chain, residue_number).name - for residue_number in residue_numbers - ) - ligand_ost_ent = mol.CreateEntityFromView( - biounit.Select(ligand_selection), True - ) - smiles = set_smiles_from_ligand_ost(ligand_ost_ent) - # TODO: replace above with below - # smiles, matched_smiles = set_smiles_from_ligand_ost_v2(ligand_ost_ent) - ligand = cls( - pdb_id=pdb_id, - biounit_id=biounit_id, - asym_id=ligand_chain.asym_id, - instance=ligand_instance, - ccd_code=ccd_code, - plip_type=get_chain_type( - ligand_chain.chain_type - ), # TODO: rename variable, no longer uses plip - bird_id=list(ligand_chain.mappings.get("BIRD", {"": None}))[0], # type: ignore - centroid=list(ligand_ost_ent.GetCenterOfMass()), - smiles=smiles, - neighboring_residue_threshold=neighboring_residue_threshold, - neighboring_ligand_threshold=neighboring_ligand_threshold, - resolved_smiles=interactions.ligand.smiles, # TODO: only thing left that depends on PLIP - # TODO: replace above with below - # resolved_smiles=matched_smiles, - residue_numbers=residue_numbers, - ) - - neighboring_residue_selection = biounit.Select( - f"{ligand.neighboring_residue_threshold} <> [{ligand_selection}]" - + " and protein=True" - ) - - ( - ligand.num_neighboring_ppi_atoms_within_4A_of_gap, - ligand.num_neighboring_ppi_atoms_within_8A_of_gap, - ligand.num_missing_ppi_interface_residues, - ligand.num_pli_atoms_within_4A_of_gap, - ligand.num_pli_atoms_within_8A_of_gap, - ligand.num_missing_pli_interface_residues, - ) = annotate_interface_gaps_per_chain( - interface_proximal_gaps, ligand_chain.asym_id - ) - - for residue in neighboring_residue_selection.residues: - instance_chain = residue.chain.name - if instance_chain == ligand.instance_chain: - # this chain is considered a ligand, thus, skip! - continue - if instance_chain not in ligand.neighboring_residues: - ligand.neighboring_residues[instance_chain] = [] - ligand.neighboring_residues[instance_chain].append(residue.number.num) - - neighboring_asym_ids = { - ch.name.split(".")[-1] - for ch in neighboring_residue_selection.chains - if ch.name != ligand.instance_chain - } - - # DONE: output should be sufficient for RFAA, eg. [(("A", "74", "ND2"), ("B", "1"), ("CW", "null"))] - # see: https://github.com/baker-laboratory/RoseTTAFold-All-Atom?tab=readme-ov-file#predicting-covalently-modified-proteins - - ligand.covalent_linkages = extract_ligand_links_to_neighbouring_chains( - all_covalent_dict, ligand.asym_id, neighboring_asym_ids, link_type="covale" - ) - - ligand.is_covalent = ( - len(ligand.covalent_linkages) > 0 - ) # TODO: Check to make sure we are catching all edge cases - - neighboring_ligand_selection = biounit.Select( - f"{ligand.neighboring_ligand_threshold} <> [{ligand_selection}]" - ) - - ligand.neighboring_ligands = list( - set( - residue.chain.name - for residue in neighboring_ligand_selection.residues - if residue.chain.name != ligand.instance_chain - and residue.chain.name.split(".")[1] in ligand_like_chains - ) - ) - water_chains = set( - c.name for c in biounit.chains if c.type == mol.CHAINTYPE_WATER - ) - ligand.waters = defaultdict(list) - for residue in interactions.interacting_res: - residue_number, plip_chain = int(residue[:-1]), residue[-1] - instance_chain = plip_chain_mapping[plip_chain] - if instance_chain == ligand.instance_chain: - continue - if instance_chain in water_chains: - ligand.waters[instance_chain].append(int(residue_number)) - continue - if instance_chain.split(".")[1] in ligand_like_chains: - ligand.interacting_ligands.append(instance_chain) - else: - if instance_chain not in ligand.interacting_residues: - ligand.interacting_residues[instance_chain] = [] - ligand.interacting_residues[instance_chain].append(int(residue_number)) - ligand.interactions, waters = get_plip_hash( - interactions, ligand.instance_chain, plip_chain_mapping - ) - for plip_chain, resnum in waters: - ligand.waters[plip_chain_mapping[plip_chain]].append(resnum) - # add rdkit properties and type assignments - ligand.set_rdkit() - # set is_artifact and is_cofactor and is_other - ligand.identify_artifacts_cofactors_and_other() - # unique code parsing! - ligand.unique_ccd_code = get_unique_ccd_longname(ligand.ccd_code) - - return ligand - - @cached_property - def selection(self) -> str: - """ - __Selection string for ligand - """ - residue_selection = " or ".join(f"rnum={rnum}" for rnum in self.residue_numbers) - ligand_selection = f"cname={mol.QueryQuoteName(self.instance_chain)}" - if len(self.residue_numbers): - ligand_selection += f"and ({residue_selection})" - return ligand_selection - - @cached_property - def protein_chains_asym_id(self) -> list[str]: - """ - List of RCSB asymmetric chain ids of protein residues within 6 ร… of ligand of interest unless - the ligand is an artifact, in which case we return an empty list. - """ - if self.is_artifact: - return [] - else: - return list(sorted(self.neighboring_residues.keys())) - - @cached_property - def num_interacting_residues(self) -> int: - """ - Number of residues interacting with a given ligand. - """ - return sum( - len(self.interacting_residues[chain]) for chain in self.interacting_residues - ) - - @cached_property - def num_neighboring_residues(self) -> int: - """ - Residue count of each of the proteins within 6 ร… of ligand of interest. - """ - return sum( - len(self.neighboring_residues[chain]) for chain in self.neighboring_residues - ) - - @cached_property - def is_proper(self) -> bool: - """ - Check if ligand is a proper ligand (not an ion or artifact) - """ - return not self.is_ion and not self.is_artifact - - @cached_property - def num_interactions(self) -> int: - """ - Number of interactions for a given ligand. - """ - return sum( - sum(len(i) for i in self.interactions[chain].values()) - for chain in self.interactions - ) - - @cached_property - def num_unique_interactions(self) -> int: - """ - Number of unique interactions - """ - return sum( - sum(len(set(i)) for i in self.interactions[chain].values()) - for chain in self.interactions - ) - - @cached_property - def pocket_residues(self) -> dict[str, dict[int, str]]: - """ - __Residues in the ligand's binding pocket which includes neighboring and interacting residues. - """ - residues: dict[str, dict[int, str]] = {} - for chain in self.neighboring_residues: - if chain not in residues: - residues[chain] = {} - for residue in self.neighboring_residues[chain]: - residues[chain][residue] = "neighboring" - for chain in self.interacting_residues: - if chain not in residues: - residues[chain] = {} - for residue in self.interacting_residues[chain]: - residues[chain][residue] = "interacting" - return residues - - def get_pocket_residues_set(self) -> set[tuple[str, int]]: - pocket_residues_set = set() - for chain in self.pocket_residues: - for residue_number in self.pocket_residues[chain]: - pocket_residues_set.add((chain.split(".")[1], residue_number)) - return pocket_residues_set - - def set_crystal_contacts( - self, crystal_contacts: dict[tuple[str, int], set[int]] - ) -> None: - # exclude contacts from neighboring residues in same biounit - pocket_residues = self.get_pocket_residues_set() - self.crystal_contacts = { - x: y for x, y in crystal_contacts.items() if x not in pocket_residues - } - - @cached_property - def num_crystal_contacted_residues(self) -> int: - """ - Number of residues from other symmetry mates which are in contact with this ligand. - """ - return len(self.crystal_contacts) - - @cached_property - def num_atoms_with_crystal_contacts(self) -> int: - """ - Number of atoms in this ligand which are in contact with residues from other symmetry mates. - """ - all_atoms = set() - for x in self.crystal_contacts.values(): - all_atoms |= x - return len(all_atoms) - - @cached_property - def fraction_atoms_with_crystal_contacts(self) -> float | None: - """ - Fraction of atoms in this ligand which are in contact with residues from other symmetry mates. - """ - if self.num_heavy_atoms is None: - return None - return self.num_atoms_with_crystal_contacts / self.num_heavy_atoms - - @cached_property - def num_pocket_residues(self) -> int: - """ - Number of residues in the ligand's binding pocket. - """ - return sum([len(self.pocket_residues[chain]) for chain in self.pocket_residues]) - - @cached_property - def id(self) -> str: - """ - Unique identifier for a given ligand. - """ - return "__".join([self.pdb_id, self.biounit_id, self.instance_chain]) - - @cached_property - def instance_chain(self) -> str: - """ - Instance chain for a given ligand. - """ - return f"{self.instance}.{self.asym_id}" - - @cached_property - def interactions_counter(self) -> dict[str, dict[int, ty.Counter[str]]]: - """ - __Counter of interactions for a given ligand. - """ - interactions_counter: dict[str, dict[int, ty.Counter[str]]] = {} - for chain in self.interactions: - interactions_counter[chain] = {} - for residue in self.interactions[chain]: - interactions_counter[chain][residue] = Counter( - self.interactions[chain][residue] - ) - return interactions_counter - - @cached_property - def is_kinase_inhibitor(self) -> bool: - """ - Check if ligand is a kinase inhibitor. - """ - global KINASE_INHIBITORS - if KINASE_INHIBITORS is None: - data_dir = Path(get_config().data.plinder_dir) - KINASE_INHIBITORS = parse_kinase_inhibitors(data_dir) - return any(c in KINASE_INHIBITORS for c in self.ccd_code.split("-")) - - @cached_property - def binding_affinity(self) -> float | None: - """ - Binding affinity (pKd or pKi) from BindingDB when available. - """ - global BINDING_AFFINITY - pdbid_ligid = f"{self.pdb_id}_{self.ccd_code}".upper() - if BINDING_AFFINITY is None: - data_dir = Path(get_config().data.plinder_dir) - BINDING_AFFINITY = get_binding_affinity(data_dir) - affinity = BINDING_AFFINITY.get(pdbid_ligid) - if affinity is not None: - return float(affinity) - return None - - def identify_artifacts_cofactors_and_other( - self, - ) -> None: - """ - Label artifacts, cofactors and other - - Parameters - ---------- - self : Ligand - Ligand object - Returns - ------- - dict[str, str] - """ - assert COFACTORS is not None - assert ARTIFACTS is not None - if self.ccd_code in COFACTORS: - self.is_cofactor = True - if self.ccd_code in ARTIFACTS: - self.in_artifact_list = True - - if self.is_ion: - self.is_artifact = False - elif self.in_artifact_list: - self.is_artifact = True - elif lig_has_dummies(self.ccd_code): - # check for dummy list including composites, too! - self.is_artifact = True - elif is_excluded_mol(self.smiles): - self.is_artifact = True - else: - self.is_artifact = False - - # reset: artifacts should not count to other ligand class definitions - if self.is_artifact: - self.is_ion = False - self.is_oligo = False - self.is_cofactor = False - self.is_lipinski = False - self.is_fragment = False - self.is_covalent = False - - # Indicator of whether a ligand type is not any of small molecule (lipinski, frag, coval), ion, cofactor, oligopeptide, oligosaccharide or oligopeptide. - if not any( - [ - self.is_invalid, - self.is_ion, - self.is_oligo, - self.is_artifact, - self.is_cofactor, - self.is_lipinski, - self.is_fragment, - self.is_covalent, - ] - ): - self.is_other = True - - def format_chains( - self, - chain_type: str, - chains: dict[str, Chain], - ) -> dict[str, ty.Any]: - """ - Format chains for pd.DataFrame - - Parameters - ---------- - self : Ligand - Ligand object - chain_type: str - Chain tyoe - chains: dict[str, Chain] - Chain id : chain mapping - Returns - ------- - dict[str, str] - """ - if chain_type == "protein": - sub_chains = self.protein_chains_asym_id - elif chain_type == "interacting_ligand": - sub_chains = self.interacting_ligands - elif chain_type == "neighboring_ligand": - sub_chains = self.neighboring_ligands - else: - raise ValueError(f"chain_type={chain_type} not understood") - sub_chains_data = [ - chains[instance_chain.split(".")[-1]].format( - int(instance_chain.split(".")[0]) - ) - for instance_chain in sub_chains - ] - data: dict[str, list[ty.Any]] = defaultdict(list) - if len(sub_chains_data) == 0: - return {} - for sub_chain in sub_chains_data: - for key in sub_chain: - data[f"ligand_{chain_type}_chains_{key}"].append(sub_chain[key]) - return data - - def format_residues( - self, residue_type: str, chains: dict[str, Chain] - ) -> dict[str, list[str]]: - """ - Format residues for pd.DataFrame - - Parameters - ---------- - self : Ligand - Ligand object - residue_type : str - Chain tyoe - chains : dict[str, Chain] - Chain id : chain mapping - - Returns - ------- - List of residues in the format "__" - dict[str, list[str]] - """ - if residue_type == "interacting": - residues = self.interacting_residues - elif residue_type == "neighboring": - residues = self.neighboring_residues - res = [] - for instance_chain in residues: - _, chain = instance_chain.split(".") - for residue_number in residues[instance_chain]: - res.append( - f"{instance_chain}_{residue_number}_{chains[chain].residues[residue_number].index}" - ) # TODO: move some of this logic to Residue - return {f"ligand_{residue_type}_residues": res} - - def format_interactions(self) -> dict[str, list[str]]: - """ - Format interactions for pd.DataFrame - - Parameters - ---------- - self : Ligand - - Returns - ------- - List of interactions in the format "__" - dict[str, list[str]] - - """ - interactions: list[str] = [] - for chain in self.interactions: - for residue in self.interactions[chain]: - for interaction in self.interactions[chain][int(residue)]: - interactions.append(f"{chain}_{residue}_{interaction}") - return {"ligand_interactions": interactions} - - def format(self, chains: dict[str, Chain]) -> dict[str, ty.Any]: - data: dict[str, ty.Any] = defaultdict(str) - ignore_fields = set( - [ - "posebusters_result", - "interactions", - "protein_chains", - "interacting_ligands", - "neighboring_ligands", - "interacting_residues", - "neighboring_residues", - "pocket_residues", - ] - ) - for field, desc_type in self.get_descriptions_and_types().items(): - # blacklist fields that will be added with custom formatters below or that we don't want to add to the plindex - descr = str(desc_type[0]).lstrip().replace("\n", " ") - if descr.startswith("__") or field in ignore_fields: - continue - name = f"ligand_{field}" - data[name] = getattr(self, field, None) - - # posebusters - if self.posebusters_result is not None: - for k in self.posebusters_result: - data[f"ligand_posebusters_{k}"] = self.posebusters_result[k] - # interactions - data.update(self.format_interactions()) - # chains - data.update( - {"ligand_auth_id": chains[self.asym_id].auth_id} - ) # not a cached_property b/c it needs chains! - for chain_type in [ - "protein", - "interacting_ligand", - "neighboring_ligand", - ]: - data.update(self.format_chains(chain_type, chains)) - # residues - for residue_type in ["interacting", "neighboring"]: - data.update(self.format_residues(residue_type, chains)) - - return data diff --git a/src/plinder/data/utils/annotations/mmpdb_utils.py b/src/plinder/data/utils/annotations/mmpdb_utils.py deleted file mode 100644 index 3c82ff741..000000000 --- a/src/plinder/data/utils/annotations/mmpdb_utils.py +++ /dev/null @@ -1,413 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import logging -import shutil -import subprocess -from itertools import zip_longest -from pathlib import Path -from typing import Any, Generator - -import pandas as pd -from rdkit import Chem - -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -def pad_integer_lig_ids_with_zeros(lig_id: str) -> str: - """ - Fixes cases where integer ligand ids are striped\ - of their leading "0s". E.g 1 -> 001; 59 ->059 - - Parameters - ---------- - lig_id : str - ligand ccd codes - Returns - ------- - str - """ - try: - lig_id = str(int(lig_id)) - return f"00{lig_id}"[-3:] - except: - return str(lig_id) - - -def make_mmp_index_from_smiles_df( - smiles_df: pd.DataFrame, - output_path: Path, - database_name: str, - scratch_dir: Path, - nthreads: int = 20, -) -> Path: - output_path.mkdir(parents=True, exist_ok=True) - smiles_df = ( - smiles_df.groupby("ligand_ccd_code") - .first() - .reset_index()[["ligand_smiles", "ligand_ccd_code"]] - ) - # remove rows with no smiles - smiles_df = smiles_df[smiles_df.ligand_smiles.apply(lambda x: str(x) != "")] - # Remove compounds containing metal-dative bond - smiles_df = smiles_df[ - ~( - smiles_df.ligand_smiles.str.contains(">") - | smiles_df.ligand_smiles.str.contains("<") - ) - ] - smiles_df.dropna().to_csv( - f"{output_path}/{database_name}_input.smi", sep=" ", index=False - ) - - # Split smiles file - split_smile_cmd = ( - f"mmpdb smi_split {database_name}_input.smi --has-header -n {nthreads}" - ) - - try: - subprocess.check_output( - split_smile_cmd, shell=True, stderr=subprocess.STDOUT, cwd=output_path - ) - except subprocess.CalledProcessError as e: - logging.error(f"Smiles database split failed {e.output} ...") - raise - - fragment_tasks = [ - f"mmpdb fragment -j 1 {smi.name}" for smi in output_path.glob("*.*.smi") - ] - with (scratch_dir / "fragment_tasks.txt").open("w") as f: - f.write("\n".join(fragment_tasks)) - - try: - subprocess.check_output( - [ - "python", - "-m", - "plinder.data.pipeline.mpqueue", - f"{scratch_dir / 'fragment_tasks.txt'}", - "--cwd", - str(output_path), - "--cores", - str(nthreads), - ], - stderr=subprocess.STDOUT, - ) - except subprocess.CalledProcessError as e: - logging.error(f"Database fragmentation failed {e.output} ...") - raise - (scratch_dir / "fragment_tasks.txt").unlink() - - # Partition fragment database - fragdbs = list(output_path.glob("*.*.fragdb")) - partition_tasks = [ - f"mmpdb fragdb_partition *.*.fragdb --task-id {i + 1} --num-tasks {nthreads + 1}" - for i in range(len(fragdbs)) - ] - with (scratch_dir / "partition_tasks.txt").open("w") as f: - f.write("\n".join(partition_tasks)) - try: - subprocess.check_output( - [ - "python", - "-m", - "plinder.data.pipeline.mpqueue", - f"{scratch_dir / 'partition_tasks.txt'}", - "--cwd", - str(output_path), - "--cores", - str(nthreads), - ], - stderr=subprocess.STDOUT, - cwd=output_path, - ) - except subprocess.CalledProcessError as e: - logging.error(f"Fragment database partitioning failed {e.output} ...") - raise - (scratch_dir / "partition_tasks.txt").unlink() - - index_tasks = [ - f"mmpdb index {partition.name} -o {partition.name}.csv.gz" - for partition in output_path.glob("*partition.*.fragdb") - ] - with (scratch_dir / "index_tasks.txt").open("w") as f: - f.write("\n".join(index_tasks)) - - try: - subprocess.check_output( - [ - "python", - "-m", - "plinder.data.pipeline.mpqueue", - f"{scratch_dir / 'index_tasks.txt'}", - "--cwd", - str(output_path), - "--cores", - str(nthreads), - ], - stderr=subprocess.STDOUT, - ) - except subprocess.CalledProcessError as e: - logging.error(f"Partition indexing failed {e.output} ...") - raise - (scratch_dir / "index_tasks.txt").unlink() - - # Merge - with (output_path / f"{database_name}.csv.gz").open("wb") as db: - for partition in output_path.glob("partition.*.csv.gz"): - LOG.info(f"catting {partition} into {database_name}") - with partition.open("rb") as piece: - shutil.copyfileobj(piece, db) - - return output_path / f"{database_name}.csv.gz" - - -def make_mmp_index_from_annotation_table( - data_dir: Path, - annotation_df: pd.DataFrame, - database_name: str = "plinder_mms", -) -> Path: - output_path = data_dir / "mmp" - scratch_dir = data_dir / "scratch" / "mmp" - output_path.mkdir(exist_ok=True, parents=True) - scratch_dir.mkdir(exist_ok=True, parents=True) - rename = {} - if "ligand_smiles" not in annotation_df.columns: - rename["ligand_rdkit_canonical_smiles"] = "ligand_smiles" - if "ligand_ccd_code" not in annotation_df.columns: - rename["ligand_unique_ccd_code"] = "ligand_ccd_code" - smiles_df = annotation_df.rename(columns=rename) - smiles_df = smiles_df[~smiles_df.ligand_smiles.isna()] - logging.info(f"smiles Dataframe output {smiles_df}") - return make_mmp_index_from_smiles_df( - smiles_df, output_path, database_name, scratch_dir - ) - - -def add_mmp_clusters_to_data( - load_mmp_df: pd.DataFrame, - system_df: pd.DataFrame, - cluster_folder: Path, - protein_metric: str = "protein_fident_weighted_sum", - protein_threshold: int = 95, - protein_directed: bool = False, - pocket_metric: str = "pocket_fident_qcov", - pocket_threshold: int = 100, - pocket_directed: bool = False, - min_constant_size: int = 10, -) -> pd.DataFrame: - """Add mmpdb data to pocket and protein similarity dataset. - - Parameters - ---------- - load_mmp_df : Path - mmpdb index dataframe with columns \ - ["SMILES1", "SMILES2", "id1", "id2", "V1>>V2", "CONSTANT"] - system_df : pd.DataFram - Systems dataframe - protein_similarity_path : Path - protein sequence identity cluster file path - pocket_similarity_path : Path - pocket sequence identity cluster file path - protein_similarity_tag : str - protein similarity tag (e.g protein_fident_weighted_sum__0.95__weak__component) - pocket_similarity_tag : str - pocket similarity tag (e.g pocket_fident_weighted_sum__1.0__strong__component) - min_constant_size : int - minimum constant size - - Returns - ------- - pd.DataFrame - """ - protein_component_type = "strong" if protein_directed else "weak" - protein_similarity_tag = ( - f"{protein_metric}__{protein_threshold}__{protein_component_type}__component" - ) - pocket_component_type = "strong" if pocket_directed else "weak" - pocket_similarity_tag = ( - f"{pocket_metric}__{pocket_threshold}__{pocket_component_type}__component" - ) - - # Load protein and pocket similarity data - protein_similarity_df = pd.read_parquet( - cluster_folder - / "cluster=components" - / f"directed={protein_directed}" - / f"metric={protein_metric}" - / f"threshold={protein_threshold}.parquet" - ) - protein_similarity_dict = dict( - zip(protein_similarity_df["system_id"], protein_similarity_df["label"]) - ) - pocket_similarity_df = pd.read_parquet( - cluster_folder - / "cluster=components" - / f"directed={pocket_directed}" - / f"metric={pocket_metric}" - / f"threshold={pocket_threshold}.parquet" - ) - pocket_similarity_dict = dict( - zip(pocket_similarity_df["system_id"], pocket_similarity_df["label"]) - ) - - # Merge protein similarity with system df - system_df[protein_similarity_tag] = system_df["system_id"].map( - protein_similarity_dict - ) - - # Merge pocket similarity with system df - system_df[pocket_similarity_tag] = system_df["system_id"].map( - pocket_similarity_dict - ) - - # Load mmp index - # load_mmp_df = pd.read_csv(mmp_index, compression="gzip", sep="\t", header=None) - # load_mmp_df.columns = ["SMILES1", "SMILES2", "id1", "id2", "V1>>V2", "CONSTANT"] - - # Pad interger lig ids with zeros - load_mmp_df["id1"] = load_mmp_df.id1.apply(pad_integer_lig_ids_with_zeros) - load_mmp_df["id2"] = load_mmp_df.id2.apply(pad_integer_lig_ids_with_zeros) - - # Consider only single position changes to the constant! - load_mmp_df = load_mmp_df[ - load_mmp_df.CONSTANT.apply(lambda x: x.count("*")) == 1 - ].copy() - - # Select relevant columns from system df - pocket_df = system_df[ - ["ligand_unique_ccd_code", protein_similarity_tag, pocket_similarity_tag] - ].copy() - - pocket_df.loc[:, "prot_pocket_id"] = ( - pocket_df.loc[:, protein_similarity_tag] - + "_" - + pocket_df.loc[:, pocket_similarity_tag] - ) - - # Map ligand ccd code to prot_pocket_id sets - ligand_code_pocket_mapping = ( - pocket_df.groupby("ligand_unique_ccd_code").agg(set)["prot_pocket_id"].to_dict() - ) - - load_mmp_df["prot_pocket_set_id1"] = load_mmp_df["id1"].map( - ligand_code_pocket_mapping - ) - load_mmp_df["prot_pocket_set_id2"] = load_mmp_df["id2"].map( - ligand_code_pocket_mapping - ) - - load_mmp_df.dropna(inplace=True) - - # Get MMPs that share prot_pocket_id - load_mmp_df["prot_pocket_set_shared"] = load_mmp_df[ - ["prot_pocket_set_id1", "prot_pocket_set_id2"] - ].apply(lambda x: x.iloc[0].intersection(x.iloc[1]), axis=1) - # remove pairs that do not share a prot_pocket id - mmps_pocket_df = load_mmp_df[ - load_mmp_df["prot_pocket_set_shared"].apply(lambda x: len(x) > 0) - ] - - # Group pocket across different mmps - mmps_pocket_df1 = mmps_pocket_df.explode("prot_pocket_set_shared") - - # Identity congeneric series - MMS - group that shares - # identical constant (with a single vector) and prot_pockets ! - grp_congeneric_df = mmps_pocket_df1.groupby( - ["CONSTANT", "prot_pocket_set_shared"] - ).agg(tuple)[["id1", "id2"]] - # set to tuple for being hashable - grp_congeneric_df["congeneric_series"] = grp_congeneric_df[["id1", "id2"]].apply( - lambda x: tuple(sorted(set(list(x.iloc[0]) + list(x.iloc[1])))), axis=1 - ) - - # NOTE: some ligands will appear in multiple instances! - # TODO: be careful when dropping during BO to see if there were multiple and if a ligand is to be removed! - grp_congeneric_df["mms_unique_count"] = grp_congeneric_df[ - "congeneric_series" - ].apply(lambda x: len({i for i in x})) - - # Reset index to include "CONSTANT" as a column - grp_congeneric_df = grp_congeneric_df.reset_index() - - # Get constant size - const_size_map = { - smarts: Chem.MolFromSmarts(smarts).GetNumHeavyAtoms() - for smarts in grp_congeneric_df.CONSTANT.drop_duplicates() - } - grp_congeneric_df["const_size"] = grp_congeneric_df.CONSTANT.map(const_size_map) - - # Extract data with min_constant_size threshold - grp_congeneric_df_thres = grp_congeneric_df[ - grp_congeneric_df.const_size >= min_constant_size - ].copy() - - # Set congeneric id that is unique to mms - grp_congeneric_df_thres = grp_congeneric_df_thres.reset_index().rename( - columns={"index": "congeneric_id"} - ) - grp_congeneric_df_thres["congeneric_id"] = grp_congeneric_df_thres[ - "congeneric_id" - ].apply(lambda x: f"c{x:.0f}") - - # get table for each member in congeneric_series - grp_congeneric_df_thres["congeneric_ligand_ccd_code"] = grp_congeneric_df_thres[ - "congeneric_series" - ].copy() - grp_congeneric_df_thres = grp_congeneric_df_thres.explode( - "congeneric_ligand_ccd_code" - ) - - # Merge mms data with system-level data - grp_congeneric_df_thres["prot_pocket_lig_tag"] = ( - grp_congeneric_df_thres["prot_pocket_set_shared"] - + "_" - + grp_congeneric_df_thres["congeneric_ligand_ccd_code"] - ) - system_df["prot_pocket_lig_tag"] = system_df[ - [protein_similarity_tag, pocket_similarity_tag, "ligand_unique_ccd_code"] - ].apply(lambda x: f"{x.iloc[0]}_{x.iloc[1]}_{x.iloc[2]}", axis=1) - - final_df = ( - system_df[["prot_pocket_lig_tag", "system_id"]] - .drop_duplicates() - .merge(grp_congeneric_df_thres, on="prot_pocket_lig_tag", how="left") - .drop_duplicates() - .drop(columns=["id1", "id2", "prot_pocket_lig_tag"]) - ) - # remove those that are not mapped! - final_df = final_df[~final_df["congeneric_id"].isna()] - - return final_df - - -def split_list_into_batches( - lst: list[list[Any]], batch_size: int | None = None, num_batches: int | None = None -) -> Generator[Any, Any, Any]: - """Split list of items into list of lists. - - Parameters - ---------- - lst : list[list[Any]], - list to be split - batch_size : int | None = None, - size of each batch - num_batches : int | None = None, - number of batches to return - Returns - ------- - Generator[Any, Any, Any] - """ - if batch_size is None and num_batches is None: - raise ValueError("Either batch_size or num_batches must be provided.") - - if num_batches is not None: - # Ceiling division to ensure all items are included - batch_size = -(-len(lst) // num_batches) - - args = [iter(lst)] * batch_size # type: ignore - for batch in zip_longest(*args, fillvalue=None): - yield [item for item in batch if item is not None] diff --git a/src/plinder/data/utils/annotations/protein_utils.py b/src/plinder/data/utils/annotations/protein_utils.py deleted file mode 100644 index 8013b6822..000000000 --- a/src/plinder/data/utils/annotations/protein_utils.py +++ /dev/null @@ -1,392 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import gzip -from collections import defaultdict -from functools import cached_property -from pathlib import Path -from typing import Any - -from mmcif.api.PdbxContainers import DataContainer -from mmcif.io.PdbxReader import PdbxReader -from ost import conop, io, mol -from PDBValidation.Validation import PDBValidation -from pydantic import ConfigDict, Field - -from plinder.data.utils.annotations.get_ligand_validation import ( - ResidueListValidation, - ResidueValidation, - ResidueValidationThresholds, -) -from plinder.data.utils.annotations.utils import DocBaseModel - -NON_SMALL_MOL_LIG_TYPES = [ - mol.CHAINTYPE_POLY, - mol.CHAINTYPE_POLY_PEPTIDE_D, - mol.CHAINTYPE_POLY_PEPTIDE_L, - mol.CHAINTYPE_POLY_PEPTIDE_D, - mol.CHAINTYPE_POLY_PEPTIDE_L, - mol.CHAINTYPE_POLY_DN, - mol.CHAINTYPE_POLY_RN, - mol.CHAINTYPE_POLY_SAC_D, - mol.CHAINTYPE_POLY_SAC_L, - mol.CHAINTYPE_POLY_DN_RN, - mol.CHAINTYPE_MACROLIDE, - mol.CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE, - mol.CHAINTYPE_POLY_PEPTIDE_DN_RN, - mol.CHAINTYPE_BRANCHED, - mol.CHAINTYPE_OLIGOSACCHARIDE, - mol.CHAINTYPE_N_CHAINTYPES, -] - - -def read_mmcif_container(mmcif_filename: Path) -> DataContainer: - """Parse mmcif file with PDBxReader - - Parameters - ---------- - mmcif_filename : Path - Returns - ------- - DataContainer - - """ - data: list[DataContainer] = [] - if mmcif_filename.suffix == ".gz": - with gzip.open(str(mmcif_filename), "rt", encoding="utf-8") as f: - prd = PdbxReader(f) - prd.read(data) - else: - prd = PdbxReader(mmcif_filename) - prd.read(data) - return data[0] - - -def get_entry_info(data: DataContainer) -> dict[str, str | float | None]: - """Get entry-level information from DataContainer - - Parameters - ---------- - data : DataContainer - Data container fot mmcif attributes - Returns - ------- - dict[str, str | float | None] - Dictionary of entry-level information - - """ - entry_info = {} - mappings = [ - ("entry_oligomeric_state", "pdbx_struct_assembly", "oligomeric_details"), - ("entry_determination_method", "exptl", "method"), - ("entry_keywords", "struct_keywords", "pdbx_keywords"), - ("entry_pH", "exptl_crystal_grow", "pH"), - ] - for key, obj_name, attr_name in mappings: - x = data.getObj(obj_name) - if x is not None: - entry_info[key] = x.getValueOrDefault(attr_name) - resolution_options = [ - ("refine", "ls_d_res_high"), - # ("em_3d_reconstruction", "resolution"), # TODO: add this back for next annotation rerun - ] - resolution = None - for obj_name, attr_name in resolution_options: - x = data.getObj(obj_name) - if x is not None: - r = x.getValueOrDefault(attr_name) - if r is not None: - resolution = r - break - entry_info["entry_resolution"] = resolution - return entry_info - - -def get_chain_external_mappings( - data: DataContainer -) -> dict[str, dict[str, dict[str, list[tuple[str, str] | None]]]]: - """Get additional metadata directory from nextgen mmcif - - Parameters - ---------- - cif_file : Path - Next-gen mmcif file - - Returns - ------- - Tuple[Dict[Any, Any], Dict[Any, Any]] - """ - per_chain: dict[str, dict[str, dict[str, set[tuple[str, str] | None]]]] = {} - - # SIFTS mapping - xref = data.getObj("pdbx_sifts_xref_db_segments") - if xref is not None: - columns = xref.getAttributeList() - for a in xref: - a = dict(zip(columns, a)) - if a["asym_id"] not in per_chain: - per_chain[a["asym_id"]] = defaultdict(lambda: defaultdict(set)) - per_chain[a["asym_id"]][a["xref_db"]][a["xref_db_acc"]].add( - (a["seq_id_start"], a["seq_id_end"]) - ) - - # UniProt mapping - uniprot = data.getObj("pdbx_sifts_unp_segments") - if uniprot is not None: - columns = uniprot.getAttributeList() - for a in uniprot: - a = dict(zip(columns, a)) - if a["asym_id"] not in per_chain: - per_chain[a["asym_id"]] = defaultdict(lambda: defaultdict(set)) - per_chain[a["asym_id"]]["UniProt"][a["unp_acc"]].add( - (a["seq_id_start"], a["seq_id_end"]) - ) - - # BIRD entries with PRD codes: https://www.wwpdb.org/data/bird - pdbx_molecule = data.getObj("pdbx_molecule") - # see: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_molecule.html - if pdbx_molecule is not None: - columns = pdbx_molecule.getAttributeList() - for a in pdbx_molecule: - a = dict(zip(columns, a)) - if a["asym_id"] not in per_chain: - per_chain[a["asym_id"]] = defaultdict(lambda: defaultdict(set)) - per_chain[a["asym_id"]]["BIRD"][f"{a['asym_id']}"].add(None) - per_chain_list: dict[str, dict[str, dict[str, list[tuple[str, str] | None]]]] = {} - for chain in per_chain: - per_chain_list[chain] = {} - for mapping in per_chain[chain]: - per_chain_list[chain][mapping] = { - k: list(v) for k, v in per_chain[chain][mapping].items() - } - return per_chain_list - - -def detect_ligand_chains( - entity: Any, - entry: Any, - min_polymer_size: int = 10, - max_non_small_mol_ligand_length: int = 20, -) -> dict[str, str]: - """ - Note - ---- - entity is the first element of the tuple returned by ost.io.LoadMMCIF - entry is an Entry object that contains appropriate mappings - """ - ligand_chains = dict() - for chain in entity.chains: - if chain.type == mol.CHAINTYPE_WATER: - continue - # classifying by polymer length and annotations - chain_length = len(chain.residues) - bird_id = list(entry.chains[chain.name].mappings.get("BIRD", {"": None}))[0] - uniprot_id = list(entry.chains[chain.name].mappings.get("UniProt", {"": None}))[ - 0 - ] - # TODO: Let's revisit this at some point, but I think this logic is too - # complicated, could be simplified. - if ( - # chain has PRD id based on BIRD annotation: - # https://www.wwpdb.org/data/bird - # thus can be considered as ligand! - bird_id - ) or ( - # short/medium synthetic peptides that do not map to UniProt are considered ligand - chain.is_polypeptide - and chain_length <= max_non_small_mol_ligand_length - and not uniprot_id - ): - ligand_chains[chain.name] = str(chain.type) - - elif ( - # Polymers that do not fall for the exception above and - # are longer that certain length to be considered as ligands - # TODO: these are all polymer chains, we might want to separate into protein chains and other - (chain.is_polypeptide and chain_length >= min_polymer_size) - or (chain.is_polynucleotide and chain_length >= min_polymer_size) - or ( - (chain.is_oligosaccharide or chain.is_polysaccharide) - and chain_length >= min_polymer_size - ) - or (chain.type == mol.CHAINTYPE_POLY and chain_length >= min_polymer_size) - ): - # these are excluded! - continue - else: - # the rest is guessed as being ligand - ligand_chains[chain.name] = str(chain.type) - return ligand_chains - - -class Residue(DocBaseModel): - chain: str - index: int - number: int - auth_number: str - one_letter_code: str - name: str - chem_type: str - validation: ResidueValidation | None = None - """ - This dataclass defines as system which included a protein-ligand complex - and it's neighboring ligands and protein residues - - Parameters - ---------- - chain : str - chain name - index : int - residue index - number : int - residue number - one_letter_code : str - residue one-letter code - name : str - residue name - chem_type: mol.ChemType - residue chemical type - - Attributes - ---------- - is_ptm: bool - Does residue have post translational modification - - Examples - -------- - TODO: Add example - """ - - @cached_property - def is_ptm(self) -> bool: - """ - Does the residue have a post translational modification. - """ - return ( - mol.ChemType(self.chem_type).IsAminoAcid() - and self.name not in conop.STANDARD_AMINOACIDS - ) - - -class Chain(DocBaseModel): - asym_id: str = Field(description="Chain asymmetric id") - auth_id: str = Field(description="Chain author id") - entity_id: str = Field(description="Chain entity id") - chain_type_str: str = Field( - description="__Chain type string representation as defined https://openstructure.org/docs/2.8/mol/base/entity/#ost.mol.ChainType" - ) - residues: dict[int, Residue] = Field( - description="__Dictionary of residues in chain with keys as residue number" - ) - length: int = Field(description="SEQRES length") - num_unresolved_residues: int = Field( - description="Number of unresolved residues (SEQRES length - len(residues))" - ) - mappings: dict[str, dict[str, list[tuple[str, str] | None]]] = Field( - default_factory=dict, - description="__Mapping of metadata associated with chain with keys as chain asym id", - ) - holo: bool = Field( - default=True, description="__Is the chain part of a holo system or not" - ) - validation: ResidueListValidation | None = Field( - default=None, - description="__Crystal validation information for the residues in the chain", - ) - - # Added this because pydantic doesn't know how to validate mol.ChainType - model_config = ConfigDict( - arbitrary_types_allowed=True, - ) - - @classmethod - def from_ost_chain( - cls, chain: mol.ChainHandle, info: io.MMCifInfo, length: int - ) -> Chain: - """Load Chain from ost Chain. - - Parameters - ---------- - cls : Chain - Chain class - chain: mol.ChainHandle : - Openstructure mol.ChainHandle - info: io.MMCifInfo - Openstructure io.MMCifInfo - length: int - SEQRES length - - Returns - ------- - Chain - """ - residues = { - residue.number.num: Residue( - chain=chain.name, - index=residue_index, - number=residue.number.num, - auth_number=residue.GetStringProp("pdb_auth_resnum"), - one_letter_code=residue.one_letter_code, - name=residue.name, - chem_type=str(residue.chem_type), - ) - for residue_index, residue in enumerate(chain.residues) - } - auth_id = "" - if "." not in chain.name: - auth_id = chain.GetStringProp("pdb_auth_chain_name") - return cls( - asym_id=chain.name, - auth_id=auth_id, - entity_id=info.GetMMCifEntityIdTr(chain.name), - chain_type_str=str(mol.StringFromChainType(chain.type)), - residues=residues, - length=length, - num_unresolved_residues=length - len(residues), - ) - - @cached_property - def chain_type(self) -> mol.ChainType: - """ - __Chain type as defined https://openstructure.org/docs/2.8/mol/base/entity/#ost.mol.ChainType - """ - return mol.ChainTypeFromString(self.chain_type_str) - - @cached_property - def residue_index_to_number(self) -> dict[int, int]: - """ - __Dictionary of residue index to residue number - """ - return {self.residues[r].index: r for r in self.residues} - - def format(self, instance: int) -> dict[str, Any]: - """ - Format chain as a dictionary - """ - data: dict[str, Any] = { - "asym_id": f"{instance}.{self.asym_id}", - "auth_id": self.auth_id, - "entity_id": self.entity_id, - "length": self.length, - "num_unresolved_residues": self.num_unresolved_residues, - } - # data.update(self.mappings) - if self.validation is not None: - data.update(self.validation.format()) - return data - - def set_validation( - self, doc: PDBValidation, residue_thresholds: ResidueValidationThresholds - ) -> None: - for residue in self.residues: - self.residues[residue].validation = ResidueValidation.from_residue( - self.asym_id, residue, self.entity_id, doc - ) - validations = [] - for r in self.residues.values(): - if r.validation is not None: - validations.append(r.validation) - self.validation = ResidueListValidation.from_residues( - validations, residue_thresholds - ) diff --git a/src/plinder/data/utils/annotations/rdkit_utils.py b/src/plinder/data/utils/annotations/rdkit_utils.py deleted file mode 100644 index e92fd99e3..000000000 --- a/src/plinder/data/utils/annotations/rdkit_utils.py +++ /dev/null @@ -1,170 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from openbabel import pybel -from ost import conop, io -from ost import mol as omol -from rdkit import Chem -from rdkit.Chem.rdchem import Mol - -from plinder.core.structure.smallmols_utils import ( - fix_valency_issues, - get_matched_template, - get_matched_template_v2, - make_rdkit_compatible_mol, - mol_assigned_bond_orders_by_template, - params_removeHs, - uncharge_mol, -) -from plinder.core.utils.constants import BASE_DIR -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) -COMPOUND_LIB = conop.GetDefaultLib() -PRD_LIB = conop.CompoundLib.Load( - str(BASE_DIR / "data/utils/annotations/static_files/prdcc.chemlib") -) - - -def ligand_ost_ent_to_rdkit_mol( - ent: omol.EntityHandle, - ligand_smiles: str | None = None, - ligand_num_unresolved_heavy_atoms: int = 0, -) -> Mol: - new_chains = "ABCDEFGHIJKLMNOPQRSTUVWXYZ" - edi = ent.EditXCS(omol.BUFFERED_EDIT) - for i, chain in enumerate(ent.GetChainList()): - edi.RenameChain(chain, f"{new_chains[i]}") - edi.UpdateICS() - - pdbstring = io.EntityToPDBStr(ent).strip() - # NOTE: rdkit's Chem.MolFromPDBBlock does not read connect records - # work around via openbabel bond perception - sdfstring = pybel.readstring("pdb", pdbstring).write("sdf") - rdkit_mol = Chem.MolFromMolBlock(sdfstring, sanitize=False) # , removeHs=True, - # removeHs does not work when sanitize is False - rdkit_mol = params_removeHs(rdkit_mol) - - if ligand_smiles: - try: - rdkit_mol = make_rdkit_compatible_mol(rdkit_mol) - # if smiles match - no fix is needed! - if Chem.CanonSmiles(ligand_smiles) == Chem.CanonSmiles( - Chem.MolToSmiles(rdkit_mol) - ): - return rdkit_mol - else: - raise AssertionError("SMILES do not match reference - will try fixing") - except Exception as e: - LOG.warning(f"ligand_ost_ent_to_rdkit_mol: {e}") - try: - # another try via OST SDF - # open structure output singly bonded SDF that can be adjusted with template - # first - try to get a fixed molecule - sdfstring_ost = io.EntityToSDFStr(ent).strip() - rdkit_mol_tmp = Chem.MolFromMolBlock( - sdfstring_ost, - sanitize=False, - # removeHs=True, - ) - # Note: removeHs does not work when sanitize is False - rdkit_mol_tmp = params_removeHs(rdkit_mol_tmp) - # attempt to pre-emptively fix some valency problems - try: - rdkit_mol_tmp = fix_valency_issues(rdkit_mol_tmp) - except Exception: - LOG.warning( - "fix_valency_issues: failed before mol_assigned_bond_orders_by_template" - ) - # get template from smiles - template = Chem.MolFromSmiles(ligand_smiles) - if ligand_num_unresolved_heavy_atoms > 0: - # update template - # TODO: could be replaced by get_matched_template_v2 - template = get_matched_template(template, rdkit_mol_tmp) - try: - # Assign bonds by template - rdkit_mol = mol_assigned_bond_orders_by_template( - template, rdkit_mol_tmp - ) - except ValueError as e: - LOG.error( - f"template bonds could not be assigned: {e}; " - f"template_smiles: {ligand_smiles}" - ) - raise ValueError( - "cannot assign bonds by SMILES, use OpenBabel inference instead" - ) - except Exception as e: - LOG.warning(f"ligand_ost_ent_to_rdkit_mol: {e}") - try: - # Fix issues if any - rdkit_mol = make_rdkit_compatible_mol(rdkit_mol) - # run uncharger - for consistent protonation - rdkit_mol = uncharge_mol(rdkit_mol) - if rdkit_mol is None: - raise ValueError("make_rdkit_compatible_mol: returned None") - elif len(Chem.MolToSmiles(rdkit_mol).split(".")) > 1: - raise ValueError( - f"rdkit_mol seems fragmented: molecule is not connected: {Chem.MolToSmiles(rdkit_mol)}" - ) - except Exception as e: - LOG.error(f"ligand_ost_ent_to_rdkit_mol: could not fix: {e}") - return rdkit_mol - - -def set_smiles_from_ligand_ost(ent: omol.EntityHandle) -> str: - residues = [res.name for res in ent.residues] - if len(residues) == 1: - resname = residues[0] - if resname.startswith("PRD_"): - # TODO - need to make this line used! - # currently, PRD_entries are not mapped to residue names and are more than one residue! - mol = PRD_LIB.FindCompound(resname) - else: - mol = COMPOUND_LIB.FindCompound(resname) - if mol is not None: - try: - rdkit_mol = Chem.MolFromSmiles(str(mol.smiles), sanitize=False) - rdkit_mol = make_rdkit_compatible_mol(rdkit_mol) - # run uncharger - for consistent protonation - rdkit_mol = uncharge_mol(rdkit_mol) - return str(Chem.MolToSmiles(rdkit_mol)) - except Exception: - LOG.warning( - "set_smiles_from_ligand_ost: CCD smiles could not be loaded by rdkit, moving to fix" - ) - rdkit_mol = ligand_ost_ent_to_rdkit_mol(ent) - return str(Chem.MolToSmiles(rdkit_mol)) - - -def set_smiles_from_ligand_ost_v2(ent: omol.EntityHandle) -> tuple[str, str]: - input_smiles = "" - residues = [res.name for res in ent.residues] - if len(residues) == 1: - resname = residues[0] - if resname.startswith("PRD_"): - # TODO - need to make this line used! - # currently, PRD_entries are not mapped to residue names and are more than one residue! - mol = PRD_LIB.FindCompound(resname) - else: - mol = COMPOUND_LIB.FindCompound(resname) - if mol is not None: - try: - template_mol = Chem.MolFromSmiles(str(mol.smiles), sanitize=False) - template_mol = make_rdkit_compatible_mol(template_mol) - input_smiles = str(Chem.MolToSmiles(template_mol)) - except Exception: - LOG.warning( - "set_smiles_from_ligand_ost_v2: CCD smiles could not be loaded by RDKit, moving to fix" - ) - resolved_mol = ligand_ost_ent_to_rdkit_mol(ent) - if input_smiles: - matched_template = get_matched_template_v2(template_mol, resolved_mol) - matched_smiles = Chem.CanonSmiles(Chem.MolToSmiles(matched_template)) - else: - matched_smiles = Chem.CanonSmiles(str(Chem.MolToSmiles(resolved_mol))) - # when no reference - define this as a match and the ground truth - input_smiles = matched_smiles - return input_smiles, matched_smiles diff --git a/src/plinder/data/utils/annotations/save_utils.py b/src/plinder/data/utils/annotations/save_utils.py deleted file mode 100644 index 8e2757cbd..000000000 --- a/src/plinder/data/utils/annotations/save_utils.py +++ /dev/null @@ -1,151 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import json -import typing as ty -from pathlib import Path - -from ost import conop, io, mol -from rdkit import Chem - -from plinder.data.utils.annotations.rdkit_utils import ligand_ost_ent_to_rdkit_mol - -# Define available names for protein and ligand chains in PDB format -PDB_PROTEIN_CHAINS = "ABCDEFGHIJKLMNOPQRSTUVWXYZ" -PDB_LIGAND_CHAINS = PDB_PROTEIN_CHAINS.lower() + "0123456789" -WATER_CHAIN_NAME = "_" - - -def save_ligands( - ent: mol.EntityHandle, - ligand_selections: list[str], - ligand_chains: list[str], - ligand_smiles: list[str], - ligand_num_unresolved_heavy_atoms: list[int | None], - output_folder: str | Path, -) -> None: - for selection, chain, smiles, num_unresolved_heavy_atoms in zip( - ligand_selections, - ligand_chains, - ligand_smiles, - ligand_num_unresolved_heavy_atoms, - ): - ligand_ost = mol.CreateEntityFromView(ent.Select(selection), True) - rdkit_mol = ligand_ost_ent_to_rdkit_mol( - ligand_ost, smiles, num_unresolved_heavy_atoms or 0 - ) - rdkit_mol.SetProp("_Name", chain) - with Chem.SDWriter(str(Path(output_folder) / f"{chain}.sdf")) as w: - w.write(rdkit_mol) - - -def save_pdb_file( - full_biounit: mol.EntityHandle, - ent: mol.EntityHandle, - protein_chains: ty.List[str], - ligand_chains: ty.List[str], - output_pdb_file: ty.Union[str, Path], - output_mapping_file: ty.Union[str, Path], - waters: ty.Dict[str, ty.List[int]], - water_mapping_file: ty.Union[str, Path], -) -> None: - """Renames protein and ligand chains to fit the PDB single-letter chain name convention, saves the entity to a PDB file - and saves the mapping between original and new chain names to a JSON file - - Args: - full_biounit (mol.EntityHandle): original biounit entity with all chains - ent (mol.EntityHandle): selected entity with only the protein and ligand chains of the system - protein_chains (ty.List[str]): list of protein chains - ligand_chains (ty.List[str]): list of ligand chains - waters (ty.Dict[str, ty.List[int]]): dictionary with water chain names as keys and list of water residue indices as values - output_pdb_file (ty.Union[str, Path]): path to the output PDB file - output_mapping_file (ty.Union[str, Path]): path to the output JSON file - """ - if len(waters): - ent = mol.CreateEntityFromView(ent.Select("water=False"), True) - - # Intermediate renaming step - intermediate_names = {} - edi = ent.EditXCS(mol.BUFFERED_EDIT) - for i, chain in enumerate(ent.GetChainList()): - intermediate_names[f"T{i}"] = chain.name - edi.RenameChain(chain, f"T{i}") - edi.UpdateICS() - - # Final renaming step - protein_chain_index = 0 - ligand_chain_index = 0 - name_mapping = {} - water_mapping: dict[str, dict[int, int]] = {} - - for chain in ent.GetChainList(): - original_name = intermediate_names[chain.name] - original_chain = full_biounit.FindChain(original_name) - if original_name in protein_chains: - final_name = PDB_PROTEIN_CHAINS[protein_chain_index] - protein_chain_index += 1 - elif original_name in ligand_chains: - final_name = PDB_LIGAND_CHAINS[ligand_chain_index] - ligand_chain_index += 1 - edi.RenameChain(chain, final_name) - edi.SetChainDescription(chain, original_chain.description) - edi.SetChainType(chain, original_chain.type) - name_mapping[original_name] = final_name - - if len(waters): - water_chain = edi.InsertChain(WATER_CHAIN_NAME) - edi.SetChainDescription(water_chain, "Interacting waters") - edi.SetChainType(water_chain, mol.CHAINTYPE_WATER) - index = 1 - for chain in waters: - water_mapping[chain] = {} - for resnum in waters[chain]: - new_residue = edi.AppendResidue( - water_chain, - full_biounit.FindChain(chain).FindResidue(resnum), - deep=True, - ) - edi.SetResidueNumber(new_residue, index) - water_mapping[chain][int(resnum)] = new_residue.number.num - index += 1 - - edi.UpdateICS() - io.SavePDB(ent, str(output_pdb_file)) - with open(output_mapping_file, "w") as f: - json.dump(name_mapping, f) - if len(waters): - with open(water_mapping_file, "w") as f: - json.dump(water_mapping, f) - - -def save_cif_file( - ent: mol.EntityHandle, - info: io.MMCifInfo, - name: str, - output_cif_file: ty.Union[str, Path], -) -> None: - lib = conop.GetDefaultLib() - entity_info = io.MMCifWriterEntityList() - entity_ids = set( - info.GetMMCifEntityIdTr(ch.name.split(".")[-1]) for ch in ent.chains - ) - for entity_id in info.GetEntityIdsOfType("polymer"): - if entity_id not in entity_ids: - continue - # Get entity description from info object - entity_desc = info.GetEntityDesc(entity_id) - e = io.MMCifWriterEntity.FromPolymer( - entity_desc.entity_poly_type, entity_desc.mon_ids, lib - ) - entity_info.append(e) - # search all chains assigned to the entity we just added - for ch in ent.chains: - if info.GetMMCifEntityIdTr(ch.name.split(".")[-1]) == entity_id: - entity_info[-1].asym_ids.append(ch.name) - # deal with heterogeneities - for a, b in zip(entity_desc.hetero_num, entity_desc.hetero_ids): - entity_info[-1].AddHet(a, b) - writer = io.MMCifWriter() - writer.SetStructure(ent, lib, entity_info=entity_info) - writer.Write(name, str(output_cif_file)) diff --git a/src/plinder/data/utils/annotations/static_files/cofactors.json b/src/plinder/data/utils/annotations/static_files/cofactors.json deleted file mode 100644 index af2f53c38..000000000 --- a/src/plinder/data/utils/annotations/static_files/cofactors.json +++ /dev/null @@ -1 +0,0 @@ -{"Coenzyme A": [{"cofactors": ["01A", "01K", "0ET", "1C4", "1CV", "1CZ", "1HA", "1VU", "1XE", "2CP", "2NE", "3CP", "3H9", "3HC", "4CA", "4CO", "8JD", "8Z2", "ACO", "AMX", "BCA", "BCO", "BSJ", "BYC", "CA3", "CA5", "CA6", "CA8", "CAA", "CAJ", "CAO", "CIC", "CMC", "CMX", "CO6", "CO8", "COA", "COD", "COF", "COO", "COT", "COW", "COZ", "DCA", "DCC", "FAM", "FCX", "FRE", "FYN", "GRA", "HAX", "HMG", "HSC", "HXC", "MCA", "MCD", "MDE", "MLC", "MYA", "NHM", "NHQ", "NHW", "NMX", "OXK", "S0N", "SCA", "SCD", "SCO", "SDX", "SOP", "T1G", "TC6", "WCA", "YNC", "ZOZ"], "EC": ["1.1.1.34", "1.1.1.88", "1.14.19.3", "1.17.99.3", "1.2.1.10", "1.2.1.17", "1.2.1.18", "1.2.1.2", "1.2.1.25", "1.2.1.27", "1.2.1.42", "1.2.1.44", "1.2.1.50", "1.2.1.51", "1.2.1.52", "1.2.1.57", "1.2.1.58", "1.2.1.75", "1.2.3.6", "1.2.7.1", "1.2.7.2", "1.2.7.3", "1.2.7.7", "1.2.7.8", "1.8.1.10", "1.8.1.14", "1.8.4.3", "2.3.1.1", "2.3.1.10", "2.3.1.100", "2.3.1.102", "2.3.1.104", "2.3.1.105", "2.3.1.106", "2.3.1.107", "2.3.1.108", "2.3.1.109", "2.3.1.11", "2.3.1.110", "2.3.1.111", "2.3.1.112", "2.3.1.113", "2.3.1.114", "2.3.1.115", "2.3.1.116", "2.3.1.117", "2.3.1.118", "2.3.1.119", "2.3.1.12", "2.3.1.121", "2.3.1.123", "2.3.1.125", "2.3.1.126", "2.3.1.127", "2.3.1.128", "2.3.1.13", "2.3.1.130", "2.3.1.131", "2.3.1.132", "2.3.1.133", "2.3.1.136", "2.3.1.137", "2.3.1.138", "2.3.1.139", "2.3.1.14", "2.3.1.140", "2.3.1.142", "2.3.1.144", "2.3.1.145", "2.3.1.146", "2.3.1.148", "2.3.1.15", "2.3.1.150", "2.3.1.151", "2.3.1.153", "2.3.1.154", "2.3.1.155", "2.3.1.156", "2.3.1.157", "2.3.1.159", "2.3.1.16", "2.3.1.160", "2.3.1.161", "2.3.1.162", "2.3.1.163", "2.3.1.164", "2.3.1.165", "2.3.1.166", "2.3.1.167", "2.3.1.168", "2.3.1.169", "2.3.1.17", "2.3.1.170", "2.3.1.171", "2.3.1.172", "2.3.1.173", "2.3.1.174", "2.3.1.175", "2.3.1.176", "2.3.1.177", "2.3.1.178", "2.3.1.18", "2.3.1.180", "2.3.1.182", "2.3.1.183", "2.3.1.185", "2.3.1.186", "2.3.1.188", "2.3.1.19", "2.3.1.2", "2.3.1.20", "2.3.1.205", "2.3.1.209", "2.3.1.21", "2.3.1.210", "2.3.1.22", "2.3.1.23", "2.3.1.24", "2.3.1.25", "2.3.1.255", "2.3.1.257", "2.3.1.258", "2.3.1.26", "2.3.1.27", "2.3.1.28", "2.3.1.29", "2.3.1.3", "2.3.1.30", "2.3.1.31", "2.3.1.33", "2.3.1.34", "2.3.1.36", "2.3.1.37", "2.3.1.38", "2.3.1.39", "2.3.1.4", "2.3.1.42", "2.3.1.44", "2.3.1.45", "2.3.1.46", "2.3.1.47", "2.3.1.48", "2.3.1.5", "2.3.1.50", "2.3.1.51", "2.3.1.52", "2.3.1.53", "2.3.1.54", "2.3.1.57", "2.3.1.58", "2.3.1.59", "2.3.1.6", "2.3.1.60", "2.3.1.61", "2.3.1.62", "2.3.1.63", "2.3.1.64", "2.3.1.65", "2.3.1.66", "2.3.1.67", "2.3.1.68", "2.3.1.69", "2.3.1.7", "2.3.1.70", "2.3.1.71", "2.3.1.74", "2.3.1.75", "2.3.1.76", "2.3.1.78", "2.3.1.79", "2.3.1.8", "2.3.1.80", "2.3.1.81", "2.3.1.82", "2.3.1.84", "2.3.1.85", "2.3.1.86", "2.3.1.87", "2.3.1.88", "2.3.1.89", "2.3.1.9", "2.3.1.93", "2.3.1.94", "2.3.1.95", "2.3.1.96", "2.3.1.97", "2.3.1.99", "2.3.1.B6", "2.3.3.1", "2.3.3.10", "2.3.3.11", "2.3.3.12", "2.3.3.13", "2.3.3.14", "2.3.3.2", "2.3.3.3", "2.3.3.4", "2.3.3.5", "2.3.3.6", "2.3.3.7", "2.3.3.8", "2.3.3.9", "2.7.7.23", "2.8.3.1", "2.8.3.5", "3.1.2.1", "3.1.2.10", "3.1.2.11", "3.1.2.17", "3.1.2.18", "3.1.2.19", "3.1.2.2", "3.1.2.20", "3.1.2.23", "3.1.2.25", "3.1.2.26", "3.1.2.27", "3.1.2.3", "3.1.2.4", "3.1.2.5", "3.8.1.7", "4.1.1.31", "4.1.3.36", "4.1.3.6", "5.4.99.13", "6.2.1.1", "6.2.1.10", "6.2.1.11", "6.2.1.12", "6.2.1.13", "6.2.1.14", "6.2.1.15", "6.2.1.16", "6.2.1.17", "6.2.1.18", "6.2.1.2", "6.2.1.23", "6.2.1.24", "6.2.1.25", "6.2.1.26", "6.2.1.27", "6.2.1.28", "6.2.1.3", "6.2.1.30", "6.2.1.31", "6.2.1.32", "6.2.1.33", "6.2.1.34", "6.2.1.4", "6.2.1.5", "6.2.1.6", "6.2.1.7", "6.2.1.8", "6.2.1.9"]}], "Orthoquinone residues (LTQ, TTQ, CTQ)": [{"cofactors": ["0AF", "TOQ", "TQQ", "TRQ"], "EC": ["1.4.99.3"]}], "Glutathione": [{"cofactors": ["0HG", "0HH", "1JO", "1JP", "1R4", "3GC", "48T", "5AU", "ABY", "AHE", "ATA", "BOB", "BYG", "EPY", "ESG", "GBI", "GBP", "GBX", "GDN", "GDS", "GF5", "GGC", "GIP", "GNB", "GPR", "GPS", "GS8", "GSB", "GSF", "GSH", "GSM", "GSN", "GSO", "GTB", "GTD", "GTS", "GTX", "GTY", "GVX", "HAG", "IBG", "ICY", "JM2", "JM5", "JM7", "L9X", "LEE", "LZ6", "RGE", "TGG", "TS5", "VWW", "ZBF"], "EC": ["1.11.1.12", "1.11.1.17", "1.11.1.9", "1.13.11.18", "1.14.16.5", "1.2.1.46", "1.20.4.1", "1.20.4.2", "1.21.99.4", "1.5.4.1", "1.8.1.10", "1.8.1.16", "1.8.1.7", "1.8.1.B5", "1.8.3.3", "1.8.4.1", "1.8.4.2", "1.8.4.3", "1.8.4.4", 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-7mxf,2021-11-17,2021-05-19 -3mx9,2010-10-06,2010-05-07 -3mxf,2010-10-06,2010-05-07 -7mxo,2022-09-28,2021-05-19 -7mx7,2021-11-17,2021-05-18 -7mxv,2023-05-10,2021-05-19 -7mx2,2022-12-14,2021-05-18 -6mxu,2019-05-15,2018-10-31 -2mxp,2015-11-11,2015-01-12 -6mxe,2018-12-19,2018-10-30 -5mxu,2017-07-26,2017-01-24 -4mxq,2015-08-19,2013-09-26 -1mxy,2003-06-10,2002-10-03 -6mx9,2018-12-26,2018-10-30 -6mxb,2019-07-24,2018-10-30 -5mxa,2017-12-20,2017-01-22 -7mx4,2021-11-17,2021-05-18 -5mxq,2018-02-28,2017-01-24 -4mxz,2013-12-04,2013-09-26 -1mxv,2003-06-10,2002-10-03 -1mxd,2003-06-10,2002-10-02 -5mxr,2018-03-14,2017-01-24 -5mxc,2017-12-20,2017-01-22 -6mxs,2019-07-31,2018-10-31 -5mx9,2017-08-09,2017-01-22 -7mxg,2021-11-17,2021-05-19 -7mxh,2021-11-17,2021-05-19 -7mxc,2021-11-17,2021-05-18 -2mxv,2015-01-28,2015-01-16 -7mxk,2021-10-13,2021-05-19 -7mxr,2023-05-10,2021-05-19 -4mxl,2014-02-12,2013-09-26 -5mxe,2017-08-09,2017-01-23 -6mxd,2019-07-24,2018-10-30 -3mxc,2011-05-11,2010-05-07 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-4mxx,2013-12-04,2013-09-26 -7mxi,2021-07-28,2021-05-19 -1mxt,2003-02-25,2002-10-03 -3mx0,2010-06-30,2010-05-06 -3mxw,2010-05-26,2010-05-07 -1mxe,2002-12-04,2002-10-02 -5mx6,2017-04-05,2017-01-21 -7mxx,2023-05-10,2021-05-19 -1mxx,2003-06-10,2002-10-03 -4mxf,2013-12-25,2013-09-26 -1mxb,1996-07-11,1996-01-10 -7mxb,2021-10-13,2021-05-18 -3mxr,2010-11-24,2010-05-07 -4mx2,2014-04-16,2013-09-25 -3mxi,2011-05-18,2010-05-07 -4mx3,2014-01-15,2013-09-25 -3mxe,2010-11-10,2010-05-07 -6mx2,2018-11-14,2018-10-30 -4mxc,2014-10-15,2013-09-26 -1mx1,2003-04-22,2002-10-01 -6mxt,2018-11-14,2018-10-31 -4mx7,2014-10-01,2013-09-25 -4mxe,2015-04-08,2013-09-26 -6mxv,2018-11-21,2018-10-31 -2mxy,2015-02-25,2015-01-19 -3mxs,2010-11-24,2010-05-07 -7mx6,2022-05-18,2021-05-18 -5mxp,2018-07-25,2017-01-24 -3mxg,2011-01-12,2010-05-07 -5mxz,2018-02-14,2017-01-25 -1mxi,2003-02-25,2002-10-02 -7mxp,2022-05-25,2021-05-19 -7mx3,2021-11-24,2021-05-18 -7mxw,2023-05-10,2021-05-19 -1mxz,2003-06-10,2002-10-03 -7mxe,2021-10-27,2021-05-19 -173d,1994-10-15,1994-04-18 -3lpt,2010-05-12,2010-02-05 -7lpp,2021-09-01,2021-02-12 -6lpn,2021-01-13,2020-01-12 -6lpp,2021-01-13,2020-01-12 -1lpg,2003-05-08,2002-05-08 -7lpk,2022-08-10,2021-02-12 -3lpu,2010-05-12,2010-02-06 -7lpy,2022-02-16,2021-02-12 -1lp6,2002-08-07,2002-05-07 -5lpy,2016-08-24,2016-08-15 -7lpz,2022-02-16,2021-02-12 -7lpj,2021-08-04,2021-02-11 -7lpa,2021-07-28,2021-02-11 -1lpc,2004-05-11,2002-05-07 -1lpa,1994-11-01,1994-08-19 -4lpk,2013-11-27,2013-07-16 -6lpf,2020-03-25,2020-01-10 -1lpn,1995-04-20,1995-01-11 -5lpd,2017-07-26,2016-08-12 -6lpe,2021-02-03,2020-01-10 -6lpj,2020-11-25,2020-01-10 -9lpr,1993-01-15,1991-08-05 -5lpr,1993-01-15,1991-08-05 -3lpg,2010-11-17,2010-02-05 -5lpz,2016-08-24,2016-08-15 -5lpl,2017-08-16,2016-08-13 -1lp4,2002-05-29,2002-05-07 -6lpl,2020-11-25,2020-01-11 -4lpg,2014-06-25,2013-07-16 -6lp1,2020-10-07,2020-01-08 -5lpa,2018-01-17,2016-08-12 -3lpn,2011-02-09,2010-02-05 -4lp4,2013-10-16,2013-07-15 -7lp8,2022-02-16,2021-02-11 -7lpt,2022-02-23,2021-02-12 -1lps,1995-02-14,1995-01-05 -3lps,2011-02-16,2010-02-05 -4lp8,2013-11-20,2013-07-15 -4lpy,2014-01-29,2013-07-16 -3lpj,2010-04-14,2010-02-05 -4lp0,2013-11-13,2013-07-14 -5lpq,2017-08-30,2016-08-14 -3lp2,2010-06-09,2010-02-04 -6lpx,2021-01-13,2020-01-12 -5lpg,2016-08-24,2016-08-12 -3lpa,2010-12-08,2010-02-05 -6lpq,2021-01-13,2020-01-12 -7lpf,2022-02-16,2021-02-11 -5lpe,2016-10-05,2016-08-12 -4lph,2014-06-25,2013-07-16 -5lpu,2017-07-05,2016-08-15 -6lpk,2020-11-25,2020-01-10 -4lp1,2014-07-16,2013-07-14 -2lp2,2013-02-20,2012-01-31 -6lpt,2021-01-13,2020-01-12 -7lp6,2022-02-23,2021-02-11 -7lpr,1993-01-15,1991-08-05 -6lpr,1993-01-15,1991-08-05 -6lpv,2021-01-13,2020-01-12 -1lpd,2004-05-11,2002-05-07 -5lpt,2017-08-30,2016-08-14 -3lpo,2010-03-31,2010-02-05 -3lpf,2010-11-17,2010-02-05 -1lp1,2003-03-18,2002-05-07 -7lp7,2022-02-16,2021-02-11 -4lpb,2013-10-30,2013-07-15 -3lp1,2010-06-09,2010-02-04 -4lp9,2014-01-15,2013-07-15 -4lpl,2014-07-16,2013-07-16 -7lpe,2021-07-28,2021-02-11 -5lpp,2017-08-30,2016-08-14 -7lps,2021-06-02,2021-02-12 -4lpc,2015-04-01,2013-07-16 -6lpd,2021-01-13,2020-01-09 -6lp8,2020-09-30,2020-01-09 -1lpf,1994-01-31,1992-10-26 -6lpi,2020-11-18,2020-01-10 -5lpk,2017-08-16,2016-08-13 -7lpu,2022-02-23,2021-02-12 -3lpl,2010-03-02,2010-02-05 -1lph,1996-06-20,1995-04-19 -6lpu,2021-01-13,2020-01-12 -5lpi,2017-01-11,2016-08-13 -5lpj,2017-08-16,2016-08-13 -5lpn,2016-08-24,2016-08-14 -6lps,2021-01-13,2020-01-12 -7lpn,2022-02-23,2021-02-12 -5lpm,2017-08-16,2016-08-13 -3lp5,2010-03-16,2010-02-04 -5lp1,2017-02-01,2016-08-11 -4lps,2013-12-18,2013-07-16 -7lp9,2021-07-28,2021-02-11 -1lpk,2003-05-08,2002-05-08 -1lpv,2002-10-02,2002-05-08 -1lpo,1995-04-20,1995-01-13 -2lpr,1993-01-15,1991-08-05 -3lp7,2010-02-23,2010-02-04 -3lpe,2010-03-09,2010-02-05 -6lp6,2020-09-30,2020-01-09 -7lpx,2021-11-17,2021-02-12 -3lpd,2010-12-08,2010-02-05 -4lp6,2013-10-23,2013-07-15 -5lpb,2016-08-31,2016-08-12 -4lpj,2014-08-06,2013-07-16 -8lpr,1993-01-15,1991-08-05 -4lpi,2014-07-16,2013-07-16 -3lp9,2010-02-23,2010-02-05 -1lpm,1995-04-20,1995-01-06 -7lph,2021-08-04,2021-02-11 -2lp8,2012-04-18,2012-02-03 -4lp7,2013-12-18,2013-07-15 -4lpm,2014-07-16,2013-07-16 -3lpk,2010-04-14,2010-02-05 -7lpo,2021-09-01,2021-02-12 -1lpp,1995-04-20,1995-01-17 -7lpl,2022-02-23,2021-02-12 -7lpd,2021-07-28,2021-02-11 -6lp0,2020-11-18,2020-01-07 -7lpb,2021-07-28,2021-02-11 -3lpc,2010-12-08,2010-02-05 -7lpm,2022-02-23,2021-02-12 -1lpi,1998-06-17,1998-04-15 -3lpi,2010-04-14,2010-02-05 -7lpv,2022-02-23,2021-02-12 -3lpr,1993-01-15,1991-08-05 -5lp6,2016-09-21,2016-08-11 -4lpf,2013-08-28,2013-07-16 -6lpy,2020-07-01,2020-01-12 -5lpo,2017-08-30,2016-08-14 -3lp4,2010-02-23,2010-02-04 -7lpq,2021-09-01,2021-02-12 -3lp3,2010-06-09,2010-02-04 -1lpb,1994-11-01,1994-08-19 -6lp5,2020-04-08,2020-01-08 -6lp7,2020-09-30,2020-01-09 -7lp0,2022-08-10,2021-02-11 -1lpz,2003-05-08,2002-05-08 -3lpb,2010-04-28,2010-02-05 -7lpw,2021-11-17,2021-02-12 -1lp9,2003-11-11,2002-05-07 -3lp0,2010-06-09,2010-02-04 -3lpp,2010-03-31,2010-02-05 -5lps,2017-08-30,2016-08-14 -5lpx,2017-07-05,2016-08-15 -5lpv,2016-08-31,2016-08-15 -4lpn,2014-07-16,2013-07-16 -2lp3,2013-02-20,2012-01-31 diff --git a/src/plinder/data/utils/annotations/static_files/prdcc.chemlib b/src/plinder/data/utils/annotations/static_files/prdcc.chemlib deleted file mode 100644 index 106762314..000000000 Binary files a/src/plinder/data/utils/annotations/static_files/prdcc.chemlib and /dev/null differ diff --git a/src/plinder/eval/__init__.py b/src/plinder/eval/__init__.py index 80a65384e..c65949232 100644 --- a/src/plinder/eval/__init__.py +++ b/src/plinder/eval/__init__.py @@ -1,18 +1,7 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -from textwrap import dedent +"""Evaluate predictions with OpenStructure and PoseBusters.""" -try: - import ost # noqa -except (ImportError, ModuleNotFoundError): - raise ImportError( - dedent( - """\ - plinder.eval requires the OpenStructureToolkit >= 2.8.0 (ost) to be installed. - Please refer to the documentation for installation instructions and current limitations. - See details here: +from plinder.eval.batch import evaluate_predictions - https://plinder-org.github.io/plinder/contribution/development.html#creating-the-conda-environment - """ - ) - ) +__all__ = ["evaluate_predictions"] diff --git a/src/plinder/eval/batch.py b/src/plinder/eval/batch.py new file mode 100644 index 000000000..05d98a3b6 --- /dev/null +++ b/src/plinder/eval/batch.py @@ -0,0 +1,472 @@ +"""Evaluate folders of predictions against PLINDER reference structures.""" + +from __future__ import annotations + +import multiprocessing +import os +import sys +from collections.abc import Mapping, Sequence +from concurrent.futures import ProcessPoolExecutor, as_completed +from dataclasses import dataclass, field +from functools import partial +from pathlib import Path +from tempfile import TemporaryDirectory +from typing import Any, Literal +from urllib.parse import quote + +import pandas as pd + +from plinder.core.index.interface import PlinderInterface +from plinder.core.index.query import query_table +from plinder.core.index.system import PlinderSystem +from plinder.core.release import PlinderRelease +from plinder.core.structure.inputs import ( + StructureInput, + find_structure_files, + read_structure_table, +) +from plinder.eval.commands import run_openstructure, run_posebusters +from plinder.eval.inputs import prepare_prediction, reference_ligands + +_INTERFACE_METRICS = ( + "lddt", + "ilddt", + "qs_global", + "qs_best", + "dockq", + "dockq_ave_full", + "dockq_wave_full", +) +_LIGAND_COLUMNS = ( + "ligand_id", + "rmsd", + "bb_rmsd", + "lddt_lp", + "rmsd_coverage", + "rmsd_model_ligand", + "rmsd_unassigned", + "lddt_pli", + "lddt_pli_coverage", + "lddt_pli_model_ligand", + "lddt_pli_unassigned", +) + + +@dataclass(frozen=True) +class _Reference: + kind: str + system_id: str + receptor: Path + ligands: dict[str, Path] = field(default_factory=dict) + + +def _references( + name: str, mode: str, release: PlinderRelease, include_all: bool +) -> tuple[list[_Reference], list[dict[str, str]]]: + """Resolve and reconstruct references in the parent, avoiding cache races.""" + references, failures = [], [] + column = "entry_pdb_id" if len(name) == 4 and name.isalnum() else "system_id" + for kind, table in ( + ("ligands", "annotation"), + ("interfaces", "interface_annotations"), + ): + if mode not in (kind, "both"): + continue + try: + rows = query_table( + table, + columns=["system_id"], + filters=[(column, "==", name)], + release=release, + ) + except Exception as exc: + failures.append( + {"system_id": name, "error": f"{table}: {type(exc).__name__}: {exc}"} + ) + continue + for system_id in sorted(set(rows["system_id"])): + try: + if kind == "ligands": + system = PlinderSystem(system_id=system_id, release=release) + reference = _Reference( + kind, + system_id, + Path(system.receptor_cif).resolve(), + reference_ligands(system, include_all_ligands=include_all), + ) + else: + interface = PlinderInterface(system_id=system_id, release=release) + reference = _Reference( + kind, system_id, Path(interface.interface_cif).resolve() + ) + references.append(reference) + except Exception as exc: + failures.append( + {"system_id": system_id, "error": f"{type(exc).__name__}: {exc}"} + ) + if not references and not failures: + failures.append( + {"system_id": name, "error": f"No {mode} references found for {name}"} + ) + return references, failures + + +def _ligand_rows( + result: dict[str, Any], reference: _Reference, model_ids: dict[str, str] +) -> list[dict[str, Any]]: + """Keep each reference ligand and each metric's independent assignment.""" + reference_ids = { + str(path.resolve()): ligand_id for ligand_id, path in reference.ligands.items() + } + if set(result["reference_ligands"]) != set(reference_ids): + raise ValueError("OST reference ligands differ from the selected reference") + rows = { + key: {"ligand_id": value, "status": "success"} + for key, value in reference_ids.items() + } + for metric in ("rmsd", "lddt_pli"): + assigned = set() + for score in result[metric]["assigned_scores"]: + key = score["reference_ligand"] + if key in assigned: + raise ValueError(f"OST assigned {key} twice for {metric}") + assigned.add(key) + row = rows[key] + row[metric] = score["score"] + row[f"{metric}_coverage"] = score["coverage"] + row[f"{metric}_model_ligand"] = model_ids[score["model_ligand"]] + if metric == "rmsd": + row.update({key: score[key] for key in ("bb_rmsd", "lddt_lp")}) + unassigned = result[metric]["reference_ligand_unassigned_reason"] + if assigned & unassigned.keys() or assigned | unassigned.keys() != rows.keys(): + raise ValueError(f"OST returned incomplete {metric} assignments") + for key, reason in unassigned.items(): + rows[key][f"{metric}_unassigned"] = reason[0] + for row in rows.values(): + if "rmsd" not in row and "lddt_pli" not in row: + row["status"] = "unassigned" + return list(rows.values()) + + +def _worker_threads() -> None: + from threadpoolctl import threadpool_limits + + # OST subprocesses inherit these limits; PoseBusters' own pool is disabled. + for variable in ( + "OMP_NUM_THREADS", + "OPENBLAS_NUM_THREADS", + "MKL_NUM_THREADS", + "BLIS_NUM_THREADS", + "NUMEXPR_NUM_THREADS", + ): + os.environ[variable] = "1" + # Spawn imports pandas/NumPy before the initializer. Limit their already + # loaded BLAS/OpenMP runtimes, not just libraries in future subprocesses. + threadpool_limits(limits=1) + if "numexpr" in sys.modules: + sys.modules["numexpr"].set_num_threads(1) + + +def _evaluate_one( + task: tuple[Path | StructureInput, str, list[_Reference]], + *, + output_dir: Path, + posebusters: bool, + ligand_smiles: dict[str, str], + ligand_ccd_codes: dict[str, str], + ligand_chains: tuple[str, ...], + ligand_options: tuple[str, ...], + interface_options: tuple[str, ...], + ost_executable: str, +) -> dict[str, list[dict[str, Any]]]: + source, prediction, references = task + model = Path(source.coordinates) if isinstance(source, StructureInput) else source + details = output_dir / "details" / prediction + results: dict[str, list[dict[str, Any]]] = { + key: [] for key in ("ligands", "interfaces", "posebusters", "failures") + } + + def failure(stage: str, exc: Exception, system_id: str = "") -> None: + results["failures"].append( + { + "prediction": prediction, + "system_id": system_id, + "stage": stage, + "error": f"{type(exc).__name__}: {exc}", + } + ) + + # Interface comparisons do not depend on ligand chemistry or PoseBusters. + for ref in references: + if ref.kind != "interfaces": + continue + row = {"prediction": prediction, "system_id": ref.system_id, "status": "error"} + try: + native = run_openstructure( + model, + ref.receptor, + details / f"interface-{quote(ref.system_id, safe='._-')}.json", + action="compare-structures", + options=interface_options, + executable=ost_executable, + ) + row.update({key: native[key] for key in _INTERFACE_METRICS}) + row["status"] = "success" + except Exception as exc: + failure("interfaces", exc, ref.system_id) + results["interfaces"].append(row) + + ligand_refs = [ref for ref in references if ref.kind == "ligands"] + if not ligand_refs: + return results + prepared = None + try: + prepared = prepare_prediction( + source + if isinstance(source, StructureInput) + else StructureInput.from_path(model), + details / "model", + ligand_smiles=ligand_smiles, + ligand_ccd_codes=ligand_ccd_codes, + ligand_chains=ligand_chains, + ) + except Exception as exc: + failure("prepare", exc) + for ref in ligand_refs: + rows = [ + {"ligand_id": ligand_id, "status": "error"} for ligand_id in ref.ligands + ] + if prepared is not None: + try: + native = run_openstructure( + prepared.receptor, + ref.receptor, + details / f"ligands-{quote(ref.system_id, safe='._-')}.json", + action="compare-ligand-structures", + options=[ + *ligand_options, + "--model-ligands", + *map(str, prepared.ligands.values()), + "--reference-ligands", + *(str(path.resolve()) for path in ref.ligands.values()), + ], + executable=ost_executable, + ) + rows = _ligand_rows( + native, + ref, + {str(path): key for key, path in prepared.ligands.items()}, + ) + except Exception as exc: + failure("ligands", exc, ref.system_id) + results["ligands"].extend( + {"prediction": prediction, "system_id": ref.system_id, **row} + for row in rows + ) + if posebusters and prepared is not None and prepared.ligands: + try: + checks = run_posebusters( + list(prepared.ligands.values()), + prepared.receptor_molecule, + details / "posebusters.csv", + ) + ids = {str(path): key for key, path in prepared.ligands.items()} + checks["model_ligand"] = checks["file"].map(ids) + if checks["model_ligand"].isna().any() or checks["position"].ne(0).any(): + raise ValueError("PoseBusters poses differ from the prepared ligands") + checks["prediction"] = prediction + results["posebusters"] = checks.drop( + columns=["file", "molecule"], errors="ignore" + ).to_dict("records") + except Exception as exc: + failure("posebusters", exc) + return results + + +def evaluate_predictions( + predictions: str | Path | pd.DataFrame, + *, + output_dir: str | Path, + release: PlinderRelease | None = None, + mode: Literal["ligands", "interfaces", "both"] = "both", + num_workers: int = 1, + include_all_ligands: bool = False, + posebusters: bool = True, + ligand_smiles: Mapping[str, str] | None = None, + ligand_ccd_codes: Mapping[str, str] | None = None, + ligand_chains: Sequence[str] = (), + ligand_options: Sequence[str] = (), + interface_options: Sequence[str] = (), + ost_executable: str | Path = "ost", +) -> dict[str, pd.DataFrame]: + """Evaluate a CSV/TSV/Parquet input table or reference-ID prediction folders. + + Tables use ``input_id``, ``structure_path``, ``reference_id`` and optional + ``ligand_path`` columns. Repeat an input row for multiple ligand SDFs. + Relative paths are resolved from the table directory; DataFrames use the + working directory. Table ``input_id`` values identify predictions in results. + + A reference ID is a PLINDER system/interface ID, or a four-character PDB ID + to compare against all its systems/interfaces. Each mmCIF (also .mmcif or + gzip-compressed) is a separate prediction. Interface comparisons also accept + PDB files (.pdb or .pdb.gz), passed directly to OST. For ligand evaluation, + pair a receptor PDB/mmCIF with ``model.sdf`` or ``model.ligands/*.sdf``; each + SDF contains one ligand in the receptor's coordinate frame. An empty ligand + folder represents zero predicted poses. Otherwise ligands are extracted + from a complete mmCIF. ``mode`` selects ligand or interface evaluation, or + both. References come from the selected release. + + ``num_workers`` limits concurrent prediction processes. PoseBusters runs + without its own process pool. When calling from a Python script, put the + call inside ``if __name__ == '__main__':``. + + Ligand rows correspond to proper reference ligands by default; set + ``include_all_ligands`` to include reference ions/artifacts too. Predictions + are not filtered by artifact status or receptor proximity. Missing poses + remain as unassigned reference rows. Preparation/tool errors retain error + rows and are listed separately, not converted to scientific scores. + + CCD/SMILES mappings and ``ligand_chains`` are passed to ``prepare_prediction`` + for every model. ``ligand_options`` and ``interface_options`` pass additional + native OST flags to the respective actions. + + Returns tables keyed by ``ligands``, ``interfaces``, ``posebusters``, and + ``failures``; also writes the first three as Parquet and ``failures.tsv``. + Ligand metrics keep separate ``rmsd_model_ligand``/``lddt_pli_model_ligand`` + assignments. Join either to PoseBusters on prediction and model_ligand. + PoseBusters covers all candidate predicted ligands, including unmatched ones. + Native JSON, CSV, logs and prepared coordinates remain under ``details/``. + Every call reruns comparisons and replaces the summary tables; old details + are never read as results. + """ + if ( + isinstance(num_workers, bool) + or not isinstance(num_workers, int) + or num_workers < 1 + ): + raise ValueError("num_workers must be a positive integer") + if mode not in {"ligands", "interfaces", "both"}: + raise ValueError("mode must be ligands, interfaces, or both") + output_dir = Path(output_dir).resolve() + groups: dict[str, list[tuple[Path | StructureInput, str]]] = {} + if isinstance(predictions, pd.DataFrame) or Path(predictions).is_file(): + for input_id, structure in read_structure_table( + predictions, require_reference=True + ).items(): + assert structure.reference_id is not None + groups.setdefault(structure.reference_id, []).append((structure, input_id)) + else: + root = Path(predictions).resolve() + if not root.is_dir(): + raise NotADirectoryError(root) + for folder in sorted(root.iterdir()): + if not folder.is_dir() or folder.name.startswith("."): + continue + groups[folder.name] = [ + (path, str(path.relative_to(root))) + for path in find_structure_files(folder) + ] + tasks: list[tuple[Path | StructureInput, str, list[_Reference]]] = [] + collected: dict[str, list[dict[str, Any]]] = { + key: [] for key in ("ligands", "interfaces", "posebusters", "failures") + } + for reference_id, models in groups.items(): + if not models: + continue + refs, failures = _references( + reference_id, mode, release or PlinderRelease(), include_all_ligands + ) + collected["failures"].extend( + { + "prediction": prediction, + "stage": "reference", + **failure, + } + for _, prediction in models + for failure in failures + ) + tasks.extend((model, prediction, refs) for model, prediction in models if refs) + if not tasks and not collected["failures"]: + raise ValueError( + "No mmCIF or PDB predictions found in reference-ID subdirectories" + ) + output_dir.mkdir(parents=True, exist_ok=True) + worker = partial( + _evaluate_one, + output_dir=output_dir, + posebusters=posebusters, + ligand_smiles=dict(ligand_smiles or {}), + ligand_ccd_codes=dict(ligand_ccd_codes or {}), + ligand_chains=tuple(ligand_chains), + ligand_options=tuple(ligand_options), + interface_options=tuple(interface_options), + ost_executable=str(ost_executable), + ) + with ProcessPoolExecutor( + max_workers=num_workers, + mp_context=multiprocessing.get_context("spawn"), + initializer=_worker_threads, + ) as pool: + futures = {pool.submit(worker, task): task for task in tasks} + for future in as_completed(futures): + try: + for key, rows in future.result().items(): + collected[key].extend(rows) + except Exception as exc: + _, prediction, refs = futures[future] + collected["failures"].append( + { + "prediction": prediction, + "system_id": "", + "stage": "worker", + "error": f"{type(exc).__name__}: {exc}", + } + ) + for ref in refs: + for ligand in ref.ligands if ref.kind == "ligands" else [None]: + collected[ref.kind].append( + { + "prediction": prediction, + "system_id": ref.system_id, + "status": "error", + **({"ligand_id": ligand} if ligand is not None else {}), + } + ) + schemas = { + "ligands": ["prediction", "system_id", "status", *_LIGAND_COLUMNS], + "interfaces": ["prediction", "system_id", "status", *_INTERFACE_METRICS], + "posebusters": ["prediction", "model_ligand", "position"], + "failures": ["prediction", "system_id", "stage", "error"], + } + tables = {} + with TemporaryDirectory(dir=output_dir, prefix=".tables-") as temporary: + for key, rows in collected.items(): + columns = list( + dict.fromkeys( + [*schemas[key], *(column for row in rows for column in row)] + ) + ) + frame = pd.DataFrame(rows).reindex(columns=columns) + frame = frame.where(frame.notna(), None) + order = [ + column + for column in ( + "prediction", + "system_id", + "ligand_id", + "model_ligand", + "stage", + ) + if column in frame + ] + tables[key] = frame.sort_values(order).reset_index(drop=True) + pending = Path(temporary) / ( + "failures.tsv" if key == "failures" else f"{key}.parquet" + ) + if key == "failures": + tables[key].to_csv(pending, sep="\t", index=False) + else: + tables[key].to_parquet(pending, index=False) + for pending in Path(temporary).iterdir(): + pending.replace(output_dir / pending.name) + return tables diff --git a/src/plinder/eval/cli.py b/src/plinder/eval/cli.py new file mode 100644 index 000000000..1fbc9004b --- /dev/null +++ b/src/plinder/eval/cli.py @@ -0,0 +1,127 @@ +"""Command-line entry point for folder-based prediction evaluation.""" + +from __future__ import annotations + +import argparse +import json +import shlex +from collections.abc import Sequence +from pathlib import Path + +from plinder.core.release import PlinderRelease +from plinder.eval.batch import evaluate_predictions + + +def _component_mapping(value: str) -> dict[str, str]: + try: + mapping = json.loads(value) + except json.JSONDecodeError as exc: + raise argparse.ArgumentTypeError( + f"Expected a JSON component mapping: {exc}" + ) from exc + if not isinstance(mapping, dict) or any( + not isinstance(key, str) + or not key.strip() + or not isinstance(item, str) + or not item.strip() + for key, item in mapping.items() + ): + raise argparse.ArgumentTypeError('Use a JSON object such as {"LIG": "ATP"}') + return mapping + + +def main(argv: Sequence[str] | None = None) -> int: + """Return zero on completion, one for recorded errors, two for invalid input.""" + parser = argparse.ArgumentParser( + description="Evaluate an input table or predictions// folder with OpenStructure and PoseBusters. Tables use input_id, structure_path, reference_id and optional ligand_path. Reference IDs may be PLINDER system/interface IDs or four-character PDB IDs." + ) + parser.add_argument( + "predictions", + type=Path, + help="CSV/TSV/Parquet input table, or a folder with reference-ID subdirectories", + ) + parser.add_argument("--output-dir", type=Path, required=True) + parser.add_argument( + "--mode", choices=("ligands", "interfaces", "both"), default="both" + ) + parser.add_argument( + "--num-workers", + type=int, + default=1, + help="Maximum concurrent prediction processes (default: 1)", + ) + parser.add_argument( + "--data-dir", + type=Path, + help="Local PLINDER release; otherwise use the configured release", + ) + parser.add_argument( + "--include-all-ligands", + action="store_true", + help="Include reference ions/artifacts, not only proper ligands", + ) + parser.add_argument( + "--no-posebusters", action="store_true", help="Skip PoseBusters checks" + ) + parser.add_argument( + "--ligand-smiles", + type=_component_mapping, + help='JSON component-to-SMILES mapping, e.g. {"LIG": "CCO"}', + ) + parser.add_argument( + "--ligand-ccd-codes", + type=_component_mapping, + help='JSON component-to-CCD mapping, e.g. {"LIG": "ATP"}', + ) + parser.add_argument( + "--ligand-chain", + action="append", + default=[], + help="Also treat this polymer label asym ID as a ligand; repeat for multiple chains", + ) + parser.add_argument( + "--ligand-options", + type=shlex.split, + default=(), + help="Additional OST ligand flags as one quoted string; use --ligand-options='--flag value'", + ) + parser.add_argument( + "--interface-options", + type=shlex.split, + default=(), + help="Additional OST interface flags as one quoted string; use --interface-options='--flag value'", + ) + parser.add_argument( + "--ost-executable", + default="ost", + help="Path to the OST executable (default: ost)", + ) + args = parser.parse_args(argv) + try: + tables = evaluate_predictions( + args.predictions, + output_dir=args.output_dir, + release=PlinderRelease(data_dir=args.data_dir) + if args.data_dir is not None + else None, + mode=args.mode, + num_workers=args.num_workers, + include_all_ligands=args.include_all_ligands, + posebusters=not args.no_posebusters, + ligand_smiles=args.ligand_smiles, + ligand_ccd_codes=args.ligand_ccd_codes, + ligand_chains=args.ligand_chain, + ligand_options=args.ligand_options, + interface_options=args.interface_options, + ost_executable=args.ost_executable, + ) + except (OSError, ValueError) as exc: + parser.error(str(exc)) + for name, table in tables.items(): + print(f"{name}: {len(table)} rows") + print(f"Results: {args.output_dir.resolve()}") + return int(not tables["failures"].empty) + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/src/plinder/eval/commands.py b/src/plinder/eval/commands.py new file mode 100644 index 000000000..ea7353daf --- /dev/null +++ b/src/plinder/eval/commands.py @@ -0,0 +1,147 @@ +"""Run OpenStructure and PoseBusters on prepared structures. + +Results retain the tools' field names and assignments. Reference selection and +PLINDER's proper-ligand selection belong to the calling workflow. +""" + +from __future__ import annotations + +import json +import subprocess +from collections.abc import Iterator, Sequence +from contextlib import contextmanager +from pathlib import Path +from tempfile import TemporaryDirectory +from typing import TYPE_CHECKING, Any, Literal + +import pandas as pd + +if TYPE_CHECKING: + from rdkit.Chem import Mol + + +@contextmanager +def _run(command: list[str], output: Path) -> Iterator[Path]: + """Keep a tool log and replace results only after successful parsing.""" + output.parent.mkdir(parents=True, exist_ok=True) + log = output.with_suffix(output.suffix + ".log") + with TemporaryDirectory(dir=output.parent, prefix=".evaluation-") as temporary: + pending = Path(temporary) / output.name + with log.open("w") as stream: + completed = subprocess.run( + [*command, "--output", str(pending)], + stdout=stream, + stderr=subprocess.STDOUT, + check=False, + ) + if completed.returncode or not pending.is_file(): + raise RuntimeError( + f"{command[0]} failed (exit {completed.returncode}); see {log}: " + f"{log.read_text()[-2000:]}" + ) + yield pending + pending.replace(output) + + +def run_openstructure( + model: str | Path, + reference: str | Path, + output: str | Path, + *, + action: Literal["compare-structures", "compare-ligand-structures"], + options: Sequence[str] = (), + executable: str | Path = "ost", +) -> dict[str, Any]: + """Run an OST comparison and return its complete JSON result. + + ``model`` and ``reference`` are coordinate files accepted by OST. Ligand + comparisons include lDDT-PLI, binding-site-superposed RMSD, backbone RMSD + (``bb_rmsd``) and lDDT-LP. Structure comparisons include lDDT, iLDDT, + QS-score and DockQ, including penalties for unmapped reference interfaces. + ``options`` passes additional CLI arguments directly + to OST, for example ``["--model-ligands", "pose.sdf"]``. Embedded mmCIF + ligands use OST's own detection and chemistry rules. + + The JSON file and a sibling ``.log`` file are retained. Failed comparisons + raise an error, including when OST reports FAILURE with a zero exit code. + Requires the ``ost`` executable from Bioconda's OpenStructure package. + """ + metrics = { + "compare-structures": ["--lddt", "--ilddt", "--qs-score", "--dockq"], + "compare-ligand-structures": ["--lddt-pli", "--rmsd"], + } + if action not in metrics: + raise ValueError(f"Unsupported OST action: {action}") + command = [ + str(executable), + action, + "--model", + str(Path(model).resolve()), + "--reference", + str(Path(reference).resolve()), + *metrics[action], + *options, + ] + with _run(command, Path(output)) as pending: + result = json.loads(pending.read_text()) + if not isinstance(result, dict) or result.get("status") != "SUCCESS": + raise RuntimeError(f"OpenStructure comparison failed: {result}") + return result + + +def run_posebusters( + ligands: Sequence[str | Path], + receptor: Mol, + output: str | Path, + *, + full_report: bool = False, +) -> pd.DataFrame: + """Check SDF poses against a receptor RDKit molecule with residue metadata. + + Create the receptor using ``biotite.interface.rdkit.to_mol(receptor_atoms)``. + Its residue names and hetero flags let PoseBusters distinguish receptor, + cofactor and water atoms. An SDF round trip loses that distinction. + Ligands must have lowercase ``.sdf`` extensions. The returned table and CSV + retain PoseBusters' columns, file names and SDF record positions. + Requires ``pip install plinder[eval]``. + + Failed plausibility checks are returned as False. A missing/unreadable + result or an unloaded receptor raises an error, because intermolecular + checks would otherwise be absent. + """ + from posebusters import PoseBusters + from rdkit.Chem import Mol + + if not isinstance(receptor, Mol): + raise TypeError("receptor must be an RDKit molecule with residue metadata") + if receptor.GetNumAtoms() == 0 or any( + atom.GetPDBResidueInfo() is None for atom in receptor.GetAtoms() + ): + raise ValueError("receptor atoms must have residue metadata for PoseBusters") + if isinstance(ligands, (str, Path)) or not ligands: + raise ValueError("Provide a nonempty list of ligand SDF paths") + paths = [Path(path).resolve() for path in ligands] + if any(path.suffix != ".sdf" for path in paths): + raise ValueError("PoseBusters ligand files must have the .sdf extension") + for path in paths: + if not path.is_file(): + raise FileNotFoundError(path) + result = ( + PoseBusters(config="dock", max_workers=0) + .bust(mol_pred=paths, mol_cond=receptor, full_report=full_report) + .reset_index() + ) + required = {"file", "position", "mol_pred_loaded", "mol_cond_loaded"} + if result.empty or not required.issubset(result.columns): + raise RuntimeError("PoseBusters returned incomplete results") + if set(result["file"].astype(str)) != {str(path) for path in paths}: + raise RuntimeError("PoseBusters did not report all requested ligand files") + if not result["mol_cond_loaded"].eq(True).all(): + raise RuntimeError("PoseBusters could not load the receptor") + output = Path(output) + output.parent.mkdir(parents=True, exist_ok=True) + with TemporaryDirectory(dir=output.parent, prefix=".evaluation-") as temporary: + pending = Path(temporary) / output.name + result.to_csv(pending, index=False) + pending.replace(output) + return result diff --git a/src/plinder/eval/docking/__init__.py b/src/plinder/eval/docking/__init__.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/eval/docking/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/src/plinder/eval/docking/make_plots.py b/src/plinder/eval/docking/make_plots.py deleted file mode 100644 index 99a003768..000000000 --- a/src/plinder/eval/docking/make_plots.py +++ /dev/null @@ -1,279 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from dataclasses import dataclass -from pathlib import Path - -import numpy as np -import pandas as pd -import plotly.express as px - -from plinder.core.utils.log import setup_logger -from plinder.eval.docking.stratify_test_set import STRATIFICATION_LABELS - -LOG = setup_logger(__name__) - -# TODO: need a better way to keep this in sync with stratify_test_set.py SIMILARITY_METRICS -METRICS_DICT = { - "pocket_qcov": "POCKET SHARED", - "pocket_lddt": "POCKET LDDT", - "protein_lddt_weighted_sum": "PROTEIN LDDT", - "protein_seqsim_weighted_sum": "PROTEIN SEQSIM", - "pli_unique_qcov": "PLI SHARED", - "tanimoto_similarity_max": "LIGAND SIMILARITY", -} - -ANALYSES = { - "S": "Success Rate", - "XS": "Excess Success Rate", - "EF": "Enrichment Factor", - "delta_RMSD": "Change in mean RMSD", - "delta_lDDT_PLI": "Change in mean lDDT-PLI", - "CDF": "Cumulative Leakage Fraction", -} - - -@dataclass -class EvaluationResults: - data: pd.DataFrame - output_dir: Path - - @classmethod - def from_scores_and_data_files( - cls, score_file: Path, data_file: Path, output_dir: Path, top_n: int = 10 - ) -> "EvaluationResults": - # for eval we use aggregate (wave) scores - # multi ligand systems have them duplicated per each ligand entry - # drop them to avoid multiple counting when scoring the same pose - # i.e. keep one aggregate score (wave) per model - scores_df = pd.read_parquet(score_file).drop_duplicates(["reference", "rank"]) - data_df = pd.read_parquet(data_file) - merged_df = scores_df[scores_df["reference"].isin(data_df["system_id"])].merge( - data_df, left_on="reference", right_on="system_id", how="left" - ) - merged_df["bisy_rmsd_wave"] = merged_df["bisy_rmsd_wave"].fillna( - np.nanmax(merged_df["bisy_rmsd_wave"]) - ) - merged_df["lddt_pli_wave"] = merged_df["lddt_pli_wave"].fillna(0) - merged_df["success"] = merged_df["bisy_rmsd_wave"] <= 2 - merged_df["rank"] = merged_df["rank"].astype(int) - output_dir.mkdir(exist_ok=True) - merged_df.to_parquet(output_dir / "merged.parquet") - data = cls(merged_df, output_dir) - data.write_results_table(True, top_n) - data.write_results_table(False, top_n) - data.write_leakage_plots(True, top_n) - data.write_leakage_plots(False, top_n) - return data - - def write_results_table( - self, only_passes_quality: bool = True, top_n: int = 10 - ) -> None: - results = [] - sub_df = self.data[self.data["rank"] <= top_n].reset_index(drop=True) - output_suffix = "" - if only_passes_quality: - sub_df = sub_df[sub_df["passes_quality"]].reset_index(drop=True) - output_suffix += "_quality" - if not len(sub_df): - LOG.warning("No systems passed quality control") - return - for label in ["all"] + STRATIFICATION_LABELS: - if label == "all": - sub_df_label = sub_df.copy(deep=True) - else: - sub_df_label = sub_df[sub_df[label]].reset_index(drop=True) - if not len(sub_df_label): - LOG.warning(f"No systems in {label} category at top {top_n}") - continue - row = { - "Subset": label, - "No. systems": sub_df_label["reference"].nunique(), - "Top n": top_n, - } - sub_df_top_n = sub_df_label.loc[ - sub_df_label[sub_df_label["rank"] <= top_n] - .groupby("reference")["bisy_rmsd_wave"] - .idxmin() - ] - row["Success Rate (%)"] = ( - 100 - * sub_df_top_n[sub_df_top_n["success"]]["reference"].nunique() - / sub_df_top_n["reference"].nunique() - ) - row["Median RMSD"] = np.median(sub_df_top_n["bisy_rmsd_wave"]) - row["Stdev RMSD"] = np.std(sub_df_top_n["bisy_rmsd_wave"]) - row["Mean lDDT-PLI"] = np.median(sub_df_top_n["lddt_pli_wave"]) - row["Stdev lDDT-PLI"] = np.std(sub_df_top_n["lddt_pli_wave"]) - results.append(row) - result_df = pd.DataFrame(results) - result_df.to_csv(self.output_dir / f"results{output_suffix}.csv", index=False) - - def write_leakage_plots( - self, only_passes_quality: bool = True, top_n: int = 1 - ) -> None: - sub_df = self.data[self.data["rank"] <= top_n].reset_index(drop=True) - output_suffix = f"_topn{top_n}" - if only_passes_quality: - sub_df = sub_df[sub_df["passes_quality"]].reset_index(drop=True) - if not len(sub_df): - LOG.warning(f"No systems passed quality control at top {top_n}") - return - output_suffix += "_quality" - df_analysis = perf_vs_traindist_all(sub_df) - for plot_type in ANALYSES: - plot_leakage_vs_perfomance( - df_analysis, - analysis_Y=plot_type, - output_html_file=self.output_dir / f"{plot_type}{output_suffix}.html", - ) - - -def perf_vs_traindist( - df: pd.DataFrame, - metric: str = "pli_qcov", - bins: np.ndarray = np.linspace(0, 100, 11), -) -> dict[str, np.ndarray]: - sr_total = sum(df["success"]) / len(df) - mean_rmsd_total = sum(df["bisy_rmsd_wave"]) / len(df) - mean_lddt_pli_total = sum(df["lddt_pli_wave"]) / len(df) - y: dict[str, list[float]] = {x: [] for x in ANALYSES} - for dist in bins: - train_leaked = df[metric] >= 100 - dist - sr = sum(df[train_leaked]["success"]) / np.max([sum(train_leaked), 1]) - mean_rmsd = sum(df["bisy_rmsd_wave"][train_leaked]) / np.max( - [sum(train_leaked), 1] - ) - mean_lddt_pli = sum(df["lddt_pli_wave"][train_leaked]) / np.max( - [sum(train_leaked), 1] - ) - fraction_leaked = sum(train_leaked) / len(train_leaked) - y["S"].append(sr) - y["XS"].append(sr - sr_total) - y["EF"].append(sr / sr_total) - y["delta_RMSD"].append(mean_rmsd - mean_rmsd_total) - y["delta_lDDT_PLI"].append(mean_lddt_pli_total - mean_lddt_pli) - y["CDF"].append(fraction_leaked) - Y = [y] - trends = {k: np.array([yi[k] for yi in Y]) for k in Y[0].keys()} - return trends - - -def perf_vs_traindist_all( - df: pd.DataFrame, xbins: np.ndarray = np.linspace(0, 100, 11) -) -> pd.DataFrame: - data = [] - for metric in METRICS_DICT: - trends = perf_vs_traindist(df, metric=metric, bins=xbins) - for k, v in trends.items(): - data += [ - { - "metric": metric, - "cutoff": x, - "mean": np.mean(v[:, ix]), - "err": np.std(v[:, ix]) / np.sqrt(len(v[:, ix])), - "analysis": k, - } - for ix, x in enumerate(xbins) - ] - return pd.DataFrame.from_records(data) - - -def plot_leakage_vs_perfomance( - df_analysis: pd.DataFrame, - output_html_file: Path, - analysis_Y: str, - plot_dimension: tuple[int, int] = (400, 650), -) -> None: - xaxis_label = "Distance to Train Set" - - symbols = ["circle", "square", "star", "diamond", "hourglass", "pentagon", "cross"] - colors = ["lightblue", "pink", "lightgreen", "purple", "goldenrod", "red", "blue"] - - df_plot = df_analysis[df_analysis.analysis == analysis_Y].reset_index(drop=True) - df_plot.metric = df_plot.metric.map(METRICS_DICT) - df_plot = df_plot.rename( - columns={ - "cutoff": xaxis_label, - "mean": ANALYSES[analysis_Y], - "metric": "Metric", - } - ) - no_of_colors = len(df_plot.Metric.unique()) - - fig = px.scatter( - df_plot, - x=xaxis_label, - y=ANALYSES[analysis_Y], - color="Metric", - error_y="err", - color_discrete_sequence=colors[:no_of_colors], - symbol="Metric", - symbol_sequence=symbols[:no_of_colors], - height=plot_dimension[0], - width=plot_dimension[1], - ) - - fig.update_layout( - {"plot_bgcolor": "rgba(0, 0, 0, 0)"}, - legend=dict( - traceorder="normal", - font=dict(size=16, color="black"), - ), - font=dict(size=18), - yaxis=dict(tickfont=dict(size=18)), - xaxis=dict(tickfont=dict(size=18)), - legend_title=None, - ) - fig.update_xaxes(showline=True, linewidth=2, linecolor="black", color="black") - fig.update_yaxes(showline=True, linewidth=2, linecolor="black", color="black") - fig.update_traces( - marker=dict(size=12, line=dict(width=1, color="DarkSlateGrey")), - selector=dict(mode="markers"), - ) - fig.write_html(output_html_file) - - -def plot_cmd(args: list[str] | None = None) -> None: - import argparse - - parser = argparse.ArgumentParser( - description="Write evaluation results for a stratified test set" - ) - parser.add_argument( - "--score_file", - type=Path, - help="Path to scores file generated by plinder_eval", - ) - parser.add_argument( - "--data_file", - type=Path, - help="Path to test data file generated by plinder_stratify", - ) - parser.add_argument( - "--output_dir", - type=Path, - help="Path to output folder where result tables and plots are saved", - ) - parser.add_argument( - "--max_top_n", - type=int, - default=1, - help="Maximum rank to use for Top n calculations", - ) - - ns, unknown_args = parser.parse_known_args(args=args) - if len(unknown_args): - LOG.warning(f"ignoring arguments {unknown_args}") - Path(ns.output_dir).mkdir(parents=True, exist_ok=True) - EvaluationResults.from_scores_and_data_files( - score_file=ns.score_file, - data_file=ns.data_file, - output_dir=ns.output_dir, - top_n=ns.max_top_n, - ) - - -if __name__ == "__main__": - plot_cmd() diff --git a/src/plinder/eval/docking/stratify_test_set.py b/src/plinder/eval/docking/stratify_test_set.py deleted file mode 100644 index 933086b4e..000000000 --- a/src/plinder/eval/docking/stratify_test_set.py +++ /dev/null @@ -1,457 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -from dataclasses import dataclass, field -from pathlib import Path - -import numpy as np -import pandas as pd -from tqdm import tqdm - -import plinder.core.utils.config -from plinder.core.scores.index import query_index -from plinder.core.scores.protein import cross_similarity as protein_cross_similarity -from plinder.core.structure import smallmols_similarity -from plinder.core.utils.cpl import get_plinder_path -from plinder.core.utils.log import setup_logger - -cfg = plinder.core.get_config() - -LOG = setup_logger(__name__) - -SIMILARITY_METRICS = ( - # pli - "pli_unique_qcov", - # protein - "protein_seqsim_weighted_sum", - "protein_fident_weighted_sum", - "protein_lddt_weighted_sum", - # pocket - "pocket_fident_qcov", - "pocket_lddt_qcov", - "pocket_lddt", - "pocket_qcov", - # ligand - "tanimoto_similarity_max", - "mmp_similarity_max", -) - -STRATIFICATION_LABELS = [ - "novel_pocket_pli", - "novel_ligand", - "novel_protein", - "novel_all", -] - - -def compute_protein_max_similarities( - left: set[str], right: set[str], metric: str, output_file: Path -) -> None: - LOG.info( - f"compute_protein_max_similarities: Computing max similarities for {metric}" - ) - protein_cross_similarity( - query_systems=left, - target_systems=right, - metric=metric, - ).rename( - columns={"query_system": "system_id", "target_system": "train_system_id"} - ).to_parquet(output_file, index=False) - LOG.info( - f"compute_protein_max_similarities: Done computing max similarities for {metric}" - ) - - -def compute_ligand_ecfp_max_similarities( - df: pd.DataFrame, - split_label: str, - train_label: str, - test_label: str, - output_file: Path, -) -> None: - if "fp" not in df.columns: - smiles_fp_dict = { - smi: smallmols_similarity.mol2morgan_fp(smi) - for smi in df["ligand_rdkit_canonical_smiles"].drop_duplicates().to_list() - } - df["fp"] = df["ligand_rdkit_canonical_smiles"].map(smiles_fp_dict) - - df_test = df.loc[df[split_label] == test_label][ - ["system_id", "ligand_rdkit_canonical_smiles", "fp"] - ].copy() - - ( - df_test["tanimoto_similarity_max"], - argmax_array, - ) = smallmols_similarity.tanimoto_maxsim_and_argmax( - df.loc[df[split_label] == train_label, "fp"].to_list(), - df_test["fp"].to_list(), - ) - # get most similar smiles in train - train_smiles = df.loc[ - df[split_label] == train_label, "ligand_rdkit_canonical_smiles" - ].to_list() - df_test[f"tanimoto_most_similar_{train_label}_smiles"] = [ - train_smiles[idx] for idx in argmax_array - ] - - df_test.drop("fp", axis=1).groupby( - ["system_id", "ligand_rdkit_canonical_smiles"] - ).agg("max").reset_index().to_parquet(output_file, index=False) - - -def compute_ligand_mmp_max_similarities( - df: pd.DataFrame, - split_label: str, - train_label: str, - test_label: str, - output_file: Path, -) -> None: - mmp_path = get_plinder_path(rel="mmp/plinder_mms.csv.gz") - mmp_sim_dict: dict[ - str, dict[str, float] - ] = smallmols_similarity.get_mmp_similarity_dict(mmp_path=mmp_path) - - if "inchikey" not in df.columns: - smi_inchikey_map = { - smi: smallmols_similarity.smiles2inchikey(smi, remove_stereo=True) - for smi in df.ligand_rdkit_canonical_smiles.unique() - } - df["inchikey"] = df.ligand_rdkit_canonical_smiles.map(smi_inchikey_map) - df_test = df.loc[df[split_label] == test_label][ - ["system_id", "ligand_rdkit_canonical_smiles", "inchikey"] - ].copy() - train_inchikeys = ( - df[df.split == train_label]["inchikey"].drop_duplicates().to_list() - ) - test_inchikeys = df_test["inchikey"].drop_duplicates().to_list() - test_train_sims = {} - for test_ink in test_inchikeys: - if test_ink in train_inchikeys: - # by definition 1 if in train set - max_similarity = 1.0 - max_sim_inchikey = test_ink - else: - # get similarity dictionary - sim_dict_i = mmp_sim_dict.get(test_ink, {}) - if sim_dict_i: - similarities = [sim_dict_i.get(ink, 0) for ink in train_inchikeys] - max_similarity = np.max(similarities) - max_sim_inchikey = train_inchikeys[np.argmax(similarities)] - else: - max_similarity = 0.0 - - # get first SMILES in train set that match most similar inchikey - if max_similarity > 0: - most_similar_smiles_in_train = df.loc[ - (df[split_label] == train_label) & (df["inchikey"] == max_sim_inchikey), - "ligand_rdkit_canonical_smiles", - ].iloc[0] - else: - most_similar_smiles_in_train = None - # store - test_train_sims[test_ink] = [max_similarity, most_similar_smiles_in_train] - - df_test["mmp_similarity_max"] = df_test["inchikey"].apply( - lambda x: test_train_sims[x][0] - ) - df_test[f"mmp_most_similar_{train_label}_smiles"] = df_test["inchikey"].apply( - lambda x: test_train_sims[x][1] - ) - # save - df_test.groupby(["system_id", "ligand_rdkit_canonical_smiles"]).agg( - "max" - ).reset_index().to_parquet(output_file, index=False) - - -@dataclass -class StratifiedTestSet: - split_df: pd.DataFrame - output_dir: Path - split_label: str = "split" - train_label: str = "train" - test_label: str = "test" - similarity_thresholds: dict[str, int] = field( - default_factory=lambda: dict( - pli_unique_qcov=50, - pocket_lddt_qcov=50, - pocket_lddt=50, - pocket_qcov=50, - protein_seqsim_weighted_sum=30, - protein_lddt_weighted_sum=50, - tanimoto_similarity_max=30, - mmp_similarity_max=50, - ) - ) - similarity_combinations: dict[str, list[str]] = field( - default_factory=lambda: { - "novel_pocket_pli": ["pli_unique_qcov", "pocket_qcov", "pocket_lddt_qcov"], - "novel_protein": [ - "protein_seqsim_weighted_sum", - "protein_lddt_weighted_sum", - ], - "novel_ligand": [ - "tanimoto_similarity_max", - "mmp_similarity_max", - ], - "novel_all": [ - "pli_unique_qcov", - "pocket_qcov", - "pocket_lddt", - "protein_seqsim_weighted_sum", - "protein_lddt_weighted_sum", - "tanimoto_similarity_max", - ], - } - ) - max_similarities: pd.DataFrame = field( - default_factory=lambda: pd.DataFrame( # type: ignore - columns=["system_id"] + list(SIMILARITY_METRICS) - ) - ) - - @classmethod - def from_split( - cls, - split_file: Path, - output_dir: Path, - split_label: str = "split", - train_label: str = "train", - test_label: str = "test", - overwrite: bool = False, - ) -> "StratifiedTestSet": - if split_file.name.endswith(".csv"): - split_df = pd.read_csv(split_file) - else: - split_df = pd.read_parquet(split_file) - assert all(x in split_df.columns for x in [split_label, "system_id"]) - split_df = split_df[split_df[split_label].isin([train_label, test_label])][ - [split_label, "system_id"] - ].reset_index(drop=True) - data = cls( - split_df=split_df, - output_dir=output_dir, - split_label=split_label, - train_label=train_label, - test_label=test_label, - ) - data.output_dir.mkdir(exist_ok=True) - data.compute_train_test_max_similarity(overwrite=overwrite) - data.assign_test_set_quality() - data.stratify_test_set() - data.max_similarities.to_parquet(data.output_dir / f"{test_label}_set.parquet") - return data - - def stratify_test_set(self) -> None: - for label, metric_list in self.similarity_combinations.items(): - self.max_similarities[label] = np.logical_and.reduce( - [ - self.max_similarities[metric] < self.similarity_thresholds[metric] - for metric in metric_list - ] - ) - LOG.info( - f'stratify_test_set: Found {self.max_similarities[self.max_similarities[label]]["system_id"].nunique()} systems labelled {label} ({self.max_similarities[self.max_similarities[label] & self.max_similarities["passes_quality"]]["system_id"].nunique()} passing quality)' - ) - self.max_similarities["not_novel"] = np.logical_and.reduce( - [~self.max_similarities[label] for label in self.similarity_combinations] - ) - LOG.info( - f'stratify_test_set: Found {self.max_similarities[self.max_similarities["not_novel"]]["system_id"].nunique()} systems labelled not_novel ({self.max_similarities[self.max_similarities["not_novel"] & self.max_similarities["passes_quality"]]["system_id"].nunique()} passing quality)' - ) - - def get_filename(self, metric: str) -> Path: - return ( - self.output_dir - / f"max_similarities__{self.test_label}_vs_{self.train_label}__{metric}.parquet" - ) - - def compute_train_test_max_similarity( - self, overwrite: bool = False - ) -> pd.DataFrame: - left, right = ( - set( - self.split_df[self.split_df[self.split_label] == self.train_label][ - "system_id" - ] - ), - set( - self.split_df[self.split_df[self.split_label] == self.test_label][ - "system_id" - ] - ), - ) - LOG.info( - f"compute_train_test_max_similarity: Found {len(left)} train and {len(right)} test systems" - ) - for metric in tqdm(SIMILARITY_METRICS): - if overwrite or not (self.get_filename(metric)).exists(): - if metric in ["tanimoto_similarity_max", "mmp_similarity_max"]: - # avoid repetitive local assignment - if "df" not in locals(): - df = query_index( - columns=[ - "system_id", - "ligand_rdkit_canonical_smiles", - ], - filters=[ # type: ignore - ("system_id", "in", left.union(right)), - ("ligand_is_ion", "==", False), - ("ligand_is_artifact", "==", False), - ], - splits=["*"], - ).drop(columns=["split"]) - df = df.merge(self.split_df, on="system_id", how="left") - if metric == "tanimoto_similarity_max": - compute_ligand_ecfp_max_similarities( - df, - self.split_label, - self.train_label, - self.test_label, - self.get_filename(metric), - ) - elif metric == "mmp_similarity_max": - compute_ligand_mmp_max_similarities( - df, - self.split_label, - self.train_label, - self.test_label, - self.get_filename(metric), - ) - else: - compute_protein_max_similarities( - left, right, metric, self.get_filename(metric) - ) - - per_metric_similarities = [] - for metric in SIMILARITY_METRICS: - df = pd.read_parquet(self.get_filename(metric)) - df = df.loc[df.groupby("system_id")[metric].idxmax()] - df = df[df["system_id"].isin(right)].reset_index(drop=True) - if "train_system_id" in df.columns: - df = df.drop(columns="train_system_id") - if "ligand_rdkit_canonical_smiles" in df.columns: - df = df.drop(columns="ligand_rdkit_canonical_smiles") - per_metric_similarities.append(df.set_index("system_id")) - self.max_similarities = pd.concat( - per_metric_similarities, join="outer", axis=1 - ).reset_index() - LOG.info( - f'compute_train_test_max_similarity: Got max similarities for {self.max_similarities["system_id"].nunique()} systems' - ) - systems_with_similarities = set(self.max_similarities["system_id"]) - extra_rows = [] - for system in right.difference(systems_with_similarities): - extra_row = {"system_id": system} - for metric in SIMILARITY_METRICS: - extra_row[metric] = np.nan - extra_rows.append(extra_row) - if len(extra_rows): - LOG.info( - f"compute_train_test_max_similarity: Adding nan similarities for {len(extra_rows)} systems" - ) - self.max_similarities = pd.concat( - [self.max_similarities, pd.DataFrame(extra_rows)] - ) - with pd.option_context("future.no_silent_downcasting", True): - # FutureWarning: Downcasting object dtype arrays on .fillna, .ffill, .bfill is deprecated and will change in a future version. - self.max_similarities = self.max_similarities.fillna(0) - - def assign_test_set_quality(self) -> None: - df = query_index( - filters=[ - ( - "system_id", - "in", - set( - self.split_df[ - self.split_df[self.split_label] == self.test_label - ]["system_id"] - ), - ) - ], # type: ignore - columns=[ - "system_id", - "system_pass_validation_criteria", - ], - splits=["*"], - ).drop(columns=["split"]) - quality = dict( - zip(df["system_id"], df["system_pass_validation_criteria"].fillna(False)) - ) - missing_systems = set( - self.max_similarities[~self.max_similarities["system_id"].isin(quality)][ - "system_id" - ] - ) - if len(missing_systems): - LOG.info( - f"Discarding {len(missing_systems)} as they are not in the plindex" - ) - self.max_similarities = self.max_similarities[ - self.max_similarities["system_id"].isin(quality) - ].reset_index(drop=True) - self.max_similarities["passes_quality"] = self.max_similarities[ - "system_id" - ].map(lambda x: quality.get(x, False)) - LOG.info( - f'assign_test_set_quality: Found {self.max_similarities[self.max_similarities["passes_quality"]]["system_id"].nunique()} ' - f'out of {self.max_similarities["system_id"].nunique()} systems passing quality' - ) - - -def stratify_cmd(args: list[str] | None = None) -> None: - import argparse - - parser = argparse.ArgumentParser(description="Annotate and stratify a test set") - parser.add_argument( - "--split_file", - type=Path, - help="Path to split file with [system_id, split] as columns", - ) - parser.add_argument( - "--output_dir", - type=Path, - help="Path to output folder where similarity and stratification data are saved", - ) - parser.add_argument( - "--split_label", - type=str, - default="split", - help="split= is used to get split systems", - ) - parser.add_argument( - "--train_label", - type=str, - default="train", - help="split= is used to get train systems", - ) - parser.add_argument( - "--test_label", - type=str, - default="test", - help="split= is used to get test systems", - ) - parser.add_argument( - "--overwrite", - action="store_true", - help="Overwrite max similarity files", - ) - - ns, unknown_args = parser.parse_known_args(args=args) - if len(unknown_args): - LOG.warning(f"ignoring arguments {unknown_args}") - - StratifiedTestSet.from_split( - split_file=Path(ns.split_file), - output_dir=Path(ns.output_dir), - split_label=ns.split_label, - train_label=ns.train_label, - test_label=ns.test_label, - overwrite=ns.overwrite, - ) - - -if __name__ == "__main__": - stratify_cmd() diff --git a/src/plinder/eval/docking/utils.py b/src/plinder/eval/docking/utils.py deleted file mode 100644 index b27939997..000000000 --- a/src/plinder/eval/docking/utils.py +++ /dev/null @@ -1,506 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import copy -from dataclasses import dataclass, field -from pathlib import Path -from typing import Any - -import numpy as np -from ost import io, mol -from ost.mol.alg.ligand_scoring_lddtpli import LDDTPLIScorer -from ost.mol.alg.ligand_scoring_scrmsd import SCRMSDScorer -from ost.mol.alg.scoring import Scorer -from posebusters import PoseBusters - -from plinder.core import PlinderSystem -from plinder.core.utils.log import setup_logger - -LOG = setup_logger(__name__) - - -@dataclass -class LigandScores: - chain: str - residue_number: int - sdf_file: Path - atom_count: int - protein_chain_mapping: dict[str, str] | None = None - scores: dict[str, float | None] = field(default_factory=dict) - reference_ligand: dict[str, "LigandScores"] = field(default_factory=dict) - posebusters: dict[str, Any] = field(default_factory=dict) - - -@dataclass -class ProteinScores: - chain_mapping: dict[str, str] - lddt: float - bb_lddt: float - per_chain_lddt: dict[str, float] = field(default_factory=dict) - per_chain_bb_lddt: dict[str, float] = field(default_factory=dict) - per_chain_coverage: dict[str, float] = field(default_factory=dict) - score_oligo: bool = False - oligomer_scores: dict[str, float] = field(default_factory=dict) - - -@dataclass -class ComplexData: - name: str - receptor_file: Path - ligand_files: list[Path] - receptor_entity: mol.EntityHandle - ligand_views: list[mol.EntityHandle] - num_ligands: int - num_proteins: int - - @classmethod - def from_plinder_system(cls, system: PlinderSystem) -> "ComplexData": - ligand_views = [] - ligand_files = [] - for ligand in system.ligand_sdfs: - ligand_views.append(system.ligand_views[ligand]) - ligand_files.append(Path(system.ligand_sdfs[ligand])) - return cls( - name=system.system_id, - receptor_file=Path( - system.receptor_pdb - ), # PoseBusters requires a PDB file, but entity is built from CIF - ligand_files=ligand_files, - receptor_entity=system.receptor_entity, - ligand_views=ligand_views, - num_ligands=system.num_ligands, - num_proteins=system.num_proteins, - ) - - @classmethod - def from_files( - cls, name: str, receptor_file: Path, ligand_files: list[Path] - ) -> "ComplexData": - if receptor_file.suffix not in [".cif", ".pdb"]: - raise ValueError( - f"receptor_file must be a .cif or .pdb file, got {receptor_file}" - ) - if receptor_file.suffix == ".cif": - entity = io.LoadMMCIF(receptor_file.as_posix(), fault_tolerant=True) - else: - entity = io.LoadPDB(receptor_file.as_posix(), fault_tolerant=True) - - ligand_views = [] - for i, ligand_file in enumerate(ligand_files): - ligand_entity = io.LoadEntity(str(ligand_file), format="sdf") - - # rename ligand chain to have different chain names for each ligand - # this is necessary for ost to not complain about duplicate chain names - editor = ligand_entity.EditXCS() - # default chain name format is 00001_{sdf_mol_name}, but sdf_mol_name is often empty - resname = list(ligand_entity.residues)[0].name - if not resname: - resname = ligand_file.stem - editor.RenameChain(list(ligand_entity.chains)[0], f"{i+1:05d}_{resname}") - ligand_entity = ligand_entity.Select("ele != H") - ligand_views.append(ligand_entity) - - return cls( - name=name, - receptor_file=receptor_file, - ligand_files=ligand_files, - receptor_entity=entity, - ligand_views=ligand_views, - num_ligands=len(ligand_files), - # TODO: this definition needs a fix due to inconsistencies - num_proteins=sum( - 1 - for x in entity.chains - if x.type == mol.CHAINTYPE_POLY_PEPTIDE_L - # Comment out to avoid counting water molecules as proteins! - or x.type == mol.CHAINTYPE_UNKNOWN - ), - ) - - -@dataclass -class ModelScores: - reference: ComplexData - model: ComplexData - score_protein: bool = False - score_posebusters: bool = False - score_posebusters_full_report: bool = False - posebusters_mapper: str = "bisy_rmsd" - num_mapped_reference_ligands: int = 0 - num_mapped_model_ligands: int = 0 - ligand_scores: list[LigandScores] | None = None - num_mapped_reference_proteins: int = 0 - num_mapped_model_proteins: int = 0 - protein_scores: ProteinScores | None = None - - @classmethod - def from_model_files( - cls, - model_name: str, - model_receptor_file: Path, - model_ligand_files: list[Path], - reference: PlinderSystem, - score_protein: bool = False, - score_posebusters: bool = False, - score_posebusters_full_report: bool = False, - ) -> "ModelScores": - """ - Create a ModelScores object from a model (receptor file and a list of ligand SDF files) and a reference PlinderSystem. - - Parameters - ---------- - model_file : Path - The path to the model file. - model_ligand_files : list[Path] - The list of ligand SDF files OR a path to directory with SDF files. - reference : PlinderSystem - The reference system. - score_protein : bool, default=False - Whether to score the protein. - score_posebusters : bool, default=False - Whether to score posebusters. - score_posebusters_full_report : bool, default=False - Whether to score posebusters with the full report. - - Returns - ------- - ModelScores - The ModelScores object. - """ - model = ComplexData.from_files( - model_name, model_receptor_file, model_ligand_files - ) - model_class = cls( - reference=ComplexData.from_plinder_system(reference), - model=model, - score_protein=score_protein, - score_posebusters=score_posebusters or score_posebusters_full_report, - score_posebusters_full_report=score_posebusters_full_report, - ) - if model_class.score_protein: - model_class.calculate_protein_scores() - model_class.calculate_ligand_scores() - return model_class - - @classmethod - def from_model_and_reference_files( - cls, - model_name: str, - model_receptor_file: Path, - model_ligand_files: list[Path], - reference_name: str, - reference_receptor_file: Path, - reference_ligand_files: list[Path], - score_protein: bool = False, - score_posebusters: bool = False, - score_posebusters_full_report: bool = False, - ) -> "ModelScores": - """ - Create a ModelScores object from both model and reference (receptor file and a list of ligand SDF files both both). - - Parameters - ---------- - model_file : Path - The path to the model file. - model_ligand_sdf_files : list[str | Path] - The list of ligand SDF files. - reference_name : str - The name of the reference system. - reference_receptor_file : Path - The path to the reference receptor file. - reference_ligand_files : list[Path] - The list of reference ligand SDF files. - score_protein : bool, default=False - Whether to score the protein. - score_posebusters : bool, default=False - Whether to score posebusters. - score_posebusters_full_report : bool, default=False - Whether to score posebusters with the full report. - - Returns - ------- - ModelScores - The ModelScores object. - """ - model = ComplexData.from_files( - model_name, model_receptor_file, model_ligand_files - ) - reference = ComplexData.from_files( - reference_name, reference_receptor_file, reference_ligand_files - ) - model_class = cls( - reference=reference, - model=model, - score_protein=score_protein, - score_posebusters=score_posebusters or score_posebusters_full_report, - score_posebusters_full_report=score_posebusters_full_report, - ) - if model_class.score_protein: - model_class.calculate_protein_scores() - model_class.calculate_ligand_scores() - return model_class - - def calculate_protein_scores(self, lddt_add_mdl_contacts: bool = False) -> None: - scorer = Scorer( - model=self.model.receptor_entity, - target=self.reference.receptor_entity, - lddt_add_mdl_contacts=lddt_add_mdl_contacts, - ) - self.protein_scores = ProteinScores( - chain_mapping={k: v for k, v in scorer.mapping.alns.keys()}, - lddt=scorer.lddt, - bb_lddt=scorer.bb_lddt, - ) - self.num_mapped_reference_proteins = len(scorer.mapping.alns) - self.num_mapped_proteins = len(scorer.mapping.alns) - local_lddt = scorer.local_lddt - self.protein_scores.per_chain_lddt = {} - bb_local_lddt = scorer.bb_local_lddt - self.protein_scores.per_chain_bb_lddt = {} - for reference_chain, model_chain in self.protein_scores.chain_mapping.items(): - reference_chain_length = len( - self.reference.receptor_entity.FindChain(reference_chain).residues - ) - self.protein_scores.per_chain_coverage[model_chain] = ( - len(local_lddt[model_chain]) / reference_chain_length - ) - self.protein_scores.per_chain_lddt[model_chain] = ( - sum(v for v in local_lddt[model_chain].values() if v is not None) - / reference_chain_length - ) - self.protein_scores.per_chain_bb_lddt[model_chain] = ( - sum(v for v in bb_local_lddt[model_chain].values() if v is not None) - / reference_chain_length - ) - if self.reference.num_proteins > 1 and self.model.num_proteins > 1: - self.protein_scores.score_oligo = True - self.protein_scores.oligomer_scores = { - "qs_global": scorer.qs_global, - "qs_best": scorer.qs_best, - "dockq_wave": scorer.dockq_wave, - "dockq_ave": scorer.dockq_ave, - # TODO: add more interface scores - } - - def calculate_ligand_scores(self) -> None: - pb = PoseBusters(config="dock") - - scrmsd_scorer = SCRMSDScorer( - model=self.model.receptor_entity, - target=self.reference.receptor_entity, - model_ligands=self.model.ligand_views, - target_ligands=self.reference.ligand_views, - substructure_match=True, - resnum_alignments=False, - ) - lddt_pli_scorer = LDDTPLIScorer( - model=self.model.receptor_entity, - target=self.reference.receptor_entity, - model_ligands=self.model.ligand_views, - target_ligands=self.reference.ligand_views, - substructure_match=True, - add_mdl_contacts=True, - resnum_alignments=False, - ) - self.ligand_scores = [] - scrmsd_aux, lddt_pli_aux = ( - scrmsd_scorer.aux, - lddt_pli_scorer.aux, - ) - assigned_model = set() - assigned_target = set() - lddt_pli_assignment = {v: k for k, v in lddt_pli_scorer.assignment} - scrmsd_assignment = {v: k for k, v in scrmsd_scorer.assignment} - for m, (ligand, sdf_file) in enumerate( - zip(self.model.ligand_views, self.model.ligand_files) - ): - for residue in ligand.residues: - chain_name = residue.chain.name - residue_number = residue.number.num - ligand_class = LigandScores( - chain_name, residue_number, Path(sdf_file), len(residue.atoms) - ) - scrmsd_aux_ligand = scrmsd_aux.get(chain_name, {}).get( - residue_number, {} - ) - ligand_class.protein_chain_mapping = scrmsd_aux_ligand.get( - "chain_mapping", None - ) - for name, aux, score_name, assignment in zip( - ["bisy_rmsd", "lddt_lp", "lddt_pli"], - [ - scrmsd_aux_ligand, - scrmsd_aux_ligand, - lddt_pli_aux.get(chain_name, {}).get(residue_number, {}), - ], - ["rmsd", "lddt_lp", "lddt_pli"], - [scrmsd_assignment, scrmsd_assignment, lddt_pli_assignment], - ): - ligand_class.scores[name] = aux.get(score_name, None) - if "target_ligand" in aux: - ligand_class.reference_ligand[name] = LigandScores( - aux["target_ligand"].chain.name, - aux["target_ligand"].number.num, - Path(self.reference.ligand_files[assignment[m]]), - len(aux["target_ligand"].atoms), - ) - if ( - self.score_posebusters - and ligand_class.reference_ligand.get(self.posebusters_mapper, None) - is not None - # only score ligands that have been mapped with posebusters_mapper (bisy_rmsd) - ): - if self.model.receptor_file.suffix != ".pdb": - # WARNING posebusters.tools.loading:loading.py:46 Could not load molecule from receptor.cif with error: Unknown file type .cif - # TODO: perform format conversion from .cif to .pdb ? - LOG.warning( - f"PoseBusters may not accept the receptor file ({self.model.receptor_file}) not in PDB format" - ) - result_dict = pb.bust( - mol_pred=ligand_class.sdf_file, - mol_true=ligand_class.reference_ligand[ - self.posebusters_mapper - ].sdf_file, - mol_cond=self.model.receptor_file, - full_report=self.score_posebusters_full_report, - ).to_dict() - # the assumption of key is prepended by ost, eg. '00001_1.D' or '00001_6YYO_Q1K_BBB_323' - key = ( - str(ligand_class.sdf_file), - "_".join(chain_name.split("_")[1:]), - ) - try: - ligand_class.posebusters = { - k: v[key] for k, v in result_dict.items() - } - except KeyError: - try: - # posebusters default when no name is present in SDF - key = (str(ligand_class.sdf_file), "mol_at_pos_0") - ligand_class.posebusters = { - k: v[key] for k, v in result_dict.items() - } - except KeyError: - # this should not be the case as it should be handled - key = ( - str(ligand_class.sdf_file), - ligand_class.sdf_file.stem, - ) - ligand_class.posebusters = { - k: v[key] for k, v in result_dict.items() - } - # print(f"key used {key}") - if ligand_class.protein_chain_mapping is not None: - assigned_model.add(chain_name) - assigned_target.add( - ligand_class.reference_ligand["bisy_rmsd"].chain - ) - self.ligand_scores.append(ligand_class) - self.num_mapped_reference_ligands = len(assigned_target) - self.num_mapped_model_ligands = len(assigned_model) - - def get_average_ligand_scores( - self, score_name: str - ) -> tuple[float | None, float | None]: - if self.ligand_scores is None: - return None, None - scores = [] - weights = [] - for s in self.ligand_scores: - score = s.scores.get(score_name) - if score is not None: - scores.append(score) - weights.append(s.atom_count) - if not len(scores): - return None, None - average_score = np.mean(scores) - weighted_average_score = sum(w * s for w, s in zip(weights, scores)) / sum( - weights - ) - return average_score, weighted_average_score - - def get_average_posebusters(self) -> dict[str, list[Any]]: - scores: dict[str, Any] = {} - weights: list[float] = [] - if self.ligand_scores is None: - return scores - for ligand_scores in self.ligand_scores: - weights.append(ligand_scores.atom_count) - for key, value in ligand_scores.posebusters.items(): - scores.setdefault(key, []) - scores[key].append(value) - avg_scores = {} - for key, values in scores.items(): - try: - avg_scores[f"posebusters_{key}"] = np.mean( - [w * v for w, v in zip(weights, values)] - ) / np.sum(weights) - except Exception: - try: - if isinstance(values[0], bool): - avg_scores[f"posebusters_{key}"] = np.mean( - [float(val) for val in values] - ) - elif isinstance(values[0], str): - avg_scores[f"posebusters_{key}"] = ";".join(values) - except Exception: - avg_scores[f"posebusters_{key}"] = None - return avg_scores - - def summarize_scores(self) -> dict[str, dict[str, Any]]: - if self.ligand_scores is None: - return {} - scores: dict[str, Any] = dict( - model=self.model.name, - reference=self.reference.name, - num_reference_ligands=self.reference.num_ligands, - num_model_ligands=self.model.num_ligands, - num_reference_proteins=self.reference.num_proteins, - num_model_proteins=self.model.num_proteins, - fraction_reference_ligands_mapped=self.num_mapped_reference_ligands - / self.reference.num_ligands, - fraction_model_ligands_mapped=self.num_mapped_model_ligands - / self.model.num_ligands, - ) - if self.score_protein and self.protein_scores is not None: - scores["lddt"] = self.protein_scores.lddt - scores["bb_lddt"] = self.protein_scores.bb_lddt - per_chain_lddt = list(self.protein_scores.per_chain_lddt.values()) - scores["per_chain_lddt_ave"] = np.mean(per_chain_lddt) - per_chain_bb_lddt = list(self.protein_scores.per_chain_bb_lddt.values()) - scores["per_chain_bb_lddt_ave"] = np.mean(per_chain_bb_lddt) - if self.protein_scores.score_oligo: - scores.update(self.protein_scores.oligomer_scores) - # aggregated shared_scores to add - score_list = ["lddt_pli", "lddt_lp", "bisy_rmsd"] - for score_name in score_list: - ( - scores[f"{score_name}_ave"], - scores[f"{score_name}_wave"], - ) = self.get_average_ligand_scores(score_name) - if self.score_posebusters: - scores.update(self.get_average_posebusters()) - # individual ligand scores - per_lig_scores: dict[str, dict[str, Any]] = {} - for ligand_score in self.ligand_scores: - per_lig_scores[ligand_score.chain] = copy.deepcopy(scores) - for score_name in score_list: - per_lig_scores[ligand_score.chain][score_name] = ligand_score.scores[ - score_name - ] - # get best matched reference ligand chain id - ref_ligand_rmsd = ligand_score.reference_ligand.get("bisy_rmsd", None) - if ref_ligand_rmsd: - # remove ost prefix - per_lig_scores[ligand_score.chain][ - "best_rmsd_matched_reference_chain" - ] = "_".join(ref_ligand_rmsd.chain.split("_")[1:]) - # get best matched reference ligand chain id - ref_ligand_pli = ligand_score.reference_ligand.get("lddt_pli", None) - if ref_ligand_pli: - # remove ost prefix - per_lig_scores[ligand_score.chain][ - "best_pli_matched_reference_chain" - ] = "_".join(ref_ligand_pli.chain.split("_")[1:]) - return per_lig_scores diff --git a/src/plinder/eval/docking/write_scores.py b/src/plinder/eval/docking/write_scores.py deleted file mode 100644 index 74c4d06b6..000000000 --- a/src/plinder/eval/docking/write_scores.py +++ /dev/null @@ -1,321 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -from __future__ import annotations - -import json -import multiprocessing -from pathlib import Path -from typing import Any - -import ost -import pandas as pd - -from plinder.core import PlinderSystem -from plinder.core.utils.log import setup_logger -from plinder.eval.docking import utils - -ost.PushVerbosityLevel(-1) -LOG = setup_logger(__name__) - - -def evaluate( - model_system_id: str, - reference_system_id: str, - receptor_file: Path | str, - ligand_file: Path, - predictions_dir: Path | None = None, - score_receptor: bool = False, - posebusters: bool = False, - posebusters_full: bool = False, -) -> dict[str, dict[str, Any]]: - """ - Evaluate a single receptor - ligand pair - - Parameters - ---------- - model_system_id: str - The ID of the model system (e.g "prediction_0_rank1") - reference_system_id: str - The PLINDER systemID of the reference system - receptor_file: Path - The path to the receptor CIF/PDB file - ligand_file: Path - Path to the ligand sdf file OR directory with .sdf files - predictions_dir: Path | None - The path to the directory containing the predictions (used if receptor/ligand files are not provided) - score_receptor: bool - Run protein scoring, for flexible docking and cofolding - posebusters: bool - Run posebuster scoring - posebusters_full: bool - Run posebuster scoring and return full report - """ - reference_system = PlinderSystem(system_id=reference_system_id) - receptor_file = Path(receptor_file) - - if not receptor_file.exists(): - if predictions_dir is not None and (predictions_dir / receptor_file).exists(): - receptor_file = predictions_dir / receptor_file - if not receptor_file.exists(): - raise FileNotFoundError(f"Receptor file {receptor_file} could not be found") - - ligand_file_paths = [] - if ligand_file.exists(): - if ligand_file.is_dir(): - ligand_file_paths += list(ligand_file.glob("*.sdf")) - elif ligand_file.suffix == ".sdf": - ligand_file_paths.append(ligand_file) - elif ligand_file is not None: - if predictions_dir is not None and (predictions_dir / ligand_file).exists(): - ligand_file = predictions_dir / ligand_file - ligand_file_paths.append(ligand_file) - - assert ligand_file_paths is not None and all( - ligand_file.exists() for ligand_file in ligand_file_paths - ), f"Ligand files {ligand_file_paths} could not be found" - return utils.ModelScores.from_model_files( - model_system_id, - receptor_file, - ligand_file_paths, - reference_system, - score_protein=score_receptor, - score_posebusters=posebusters, - score_posebusters_full_report=posebusters_full, - ).summarize_scores() - - -def write_scores_as_json( - scorer_input: pd.Series, - output_file: Path, - overwrite: bool = False, - predictions_dir: Path | None = None, - score_receptor: bool = False, - posebusters: bool = False, - posebusters_full: bool = False, -) -> None: - """ - Makes score file for a single reference - model pair - - Parameters - ---------- - scorer_input: pd.Series - row with [id, reference_system_id, receptor_file, ligand_file, rank, confidence] attributes - output_file: Path - Path to save score json file - overwrite: bool - Skips existing if False - predictions_dir: Path | None - Path to predictions directory - score_receptor: bool - Run protein scoring, for flexible docking and cofolding - posebusters: bool - Run posebuster scoring - posebusters_full: bool - Run posebuster scoring and return full report - """ - try: - if not overwrite and output_file.exists(): - LOG.warning(f"get_scores: {output_file} exists") - return - reference_system = PlinderSystem(system_id=scorer_input.reference_system_id) - receptor_file = None - if ( - scorer_input.receptor_file is not None - and not str(scorer_input.receptor_file) == "nan" - ): - receptor_file = Path(scorer_input.receptor_file) - # single ligand file path or directory - ligand_file = Path(scorer_input.ligand_file) - - if receptor_file is not None and not receptor_file.exists(): - if ( - predictions_dir is not None - and (predictions_dir / receptor_file).exists() - ): - receptor_file = predictions_dir / receptor_file - else: - assert reference_system.receptor_cif is not None - receptor_file = Path(reference_system.receptor_cif) - - elif receptor_file is None: - if score_receptor: - raise ValueError("Receptor file is None with --score_receptor flag!") - LOG.warning( - "No receptor file provided, using reference receptor (RIGID REDOCKING!!)" - ) - receptor_file = Path(reference_system.receptor_cif) - elif not receptor_file.exists(): - raise FileNotFoundError(f"Receptor file {receptor_file} could not be found") - - assert receptor_file is not None - assert ligand_file is not None - scores = evaluate( - scorer_input.id, - scorer_input.reference_system_id, - receptor_file, - ligand_file, - predictions_dir, - score_receptor, - posebusters, - posebusters_full, - ) - output_file.parent.mkdir(exist_ok=True, parents=True) - with open(output_file, "w") as f: - json.dump(scores, f) - except Exception as e: - LOG.error(f"get_scores: {e}") - return - - -def score_test_set( - prediction_file: Path, - output_dir: Path, - output_file: Path, - num_processes: int = 8, - overwrite: bool = False, - posebusters: bool = False, - score_receptor: bool = False, - posebusters_full: bool = False, -) -> None: - """ - Makes score files for a test set - - Parameters - ---------- - prediction_file: Path - A CSV file with the columns [id, reference_system_id, receptor_file, ligand_file, rank, confidence] - system_dir: Path - Path to *extracted* system files of the test set - output_dir: Path - Path to save score files, in the form //.json - output_file: Path - Path to save all scores - num_processes: int - Number of processes to use - overwrite: bool - Skips existing files if False - posebusters: bool - Run posebuster scoring - score_receptor: bool - Run protein scoring, for flexible docking and cofolding - posebusters_full: bool - Run posebuster scoring and return full report - """ - predictions = pd.read_csv(prediction_file) - predictions["output_file"] = predictions.apply( - lambda row: output_dir / row["id"] / f"{row['rank']}.json", axis=1 - ) - predictions["exists"] = predictions["output_file"].map(lambda x: x.exists()) - if not overwrite: - LOG.info( - f"Skipping {predictions['exists'].sum()} case as score files exists and overwrite=False" - ) - predictions = predictions[~predictions["exists"]] - LOG.info(f"Running evaluation on {predictions.shape[0]} cases") - ctx = multiprocessing.get_context("spawn") - with ctx.Pool(num_processes) as p: - p.starmap( - write_scores_as_json, - [ - ( - row, - row.output_file, - overwrite, - prediction_file.parent, - score_receptor, - posebusters, - posebusters_full, - ) - for _, row in predictions.iterrows() - ], - ) - scores = [] - for model_dir in output_dir.iterdir(): - for json_file in model_dir.iterdir(): - with open(json_file) as f: - try: - s = json.load(f) - except Exception as e: - LOG.error( - f"score_test_set: Error loading scores file {json_file}: {e}" - ) - for ligand_chain_name, ligand_scores in s.items(): - if isinstance(ligand_scores, dict): - scores_dict = { - "chain": ligand_chain_name, - "rank": json_file.stem, - } - scores_dict.update( - { - k: v - for k, v in ligand_scores.items() - if k != "ligand_scores" - } - ) - scores.append(scores_dict) - pd.DataFrame(scores).to_parquet(output_file, index=False) - - -def evaluate_cmd(args: list[str] | None = None) -> None: - """ - Evaluate a set of docking/cofolding predictions against a set of reference Plinder systems. - """ - import argparse - - parser = argparse.ArgumentParser(usage=evaluate_cmd.__doc__) - parser.add_argument( - "--prediction_file", - type=Path, - help="Path to prediction file with [id, reference_system_id, receptor_file, ligand_file, rank, confidence] as columns", - ) - parser.add_argument( - "--output_dir", - type=Path, - help="Path to output folder where score JSON files are saved", - ) - parser.add_argument( - "--num_processes", - type=int, - help="Number of processes to use", - ) - parser.add_argument( - "--overwrite", - action="store_true", - help="Overwrite max similarity files", - ) - parser.add_argument( - "--posebusters", - action="store_true", - help="Run posebuster scoring", - ) - parser.add_argument( - "--score_receptor", - action="store_true", - help="Run protein receptor scoring, for flexible docking and cofolding", - ) - parser.add_argument( - "--posebusters_full", - action="store_true", - help="Run posebuster scoring and return full report", - ) - ns, unknown_args = parser.parse_known_args(args=args) - if len(unknown_args): - LOG.warning(f"ignoring arguments {unknown_args}") - LOG.info(f"Evaluating {ns.prediction_file} and saving to {ns.output_dir}") - Path(ns.output_dir).mkdir(parents=True, exist_ok=True) - Path(ns.output_dir / "scores").mkdir(parents=True, exist_ok=True) - - score_test_set( - prediction_file=ns.prediction_file, - output_dir=Path(ns.output_dir) / "scores", - output_file=Path(ns.output_dir) / "scores.parquet", - num_processes=ns.num_processes, - overwrite=ns.overwrite, - posebusters=ns.posebusters, - score_receptor=ns.score_receptor, - posebusters_full=ns.posebusters_full, - ) - - -if __name__ == "__main__": - evaluate_cmd() diff --git a/src/plinder/eval/inputs.py b/src/plinder/eval/inputs.py new file mode 100644 index 000000000..85ef6ff7a --- /dev/null +++ b/src/plinder/eval/inputs.py @@ -0,0 +1,236 @@ +"""Prepare coordinate inputs without contact detection or artifact classification.""" + +from __future__ import annotations + +import shutil +from collections.abc import Mapping, Sequence +from dataclasses import dataclass +from pathlib import Path +from typing import TYPE_CHECKING + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +from biotite.interface.rdkit import to_mol +from rdkit.Chem import Mol + +from plinder.core.structure.inputs import ( + StructureInput, + read_input_structure, + read_ligand_sdf, +) +from plinder.data.annotations.cif_utils import ( + check_cif_bond_orders, + check_custom_mmcif_fields, + enrich_cif_with_ccd_bonds, + enrich_cif_with_smiles_bonds, + get_structure_with_altloc, + read_mmcif_file, +) +from plinder.data.annotations.save_utils import save_cif_file, save_ligands + +if TYPE_CHECKING: + from plinder.core.index.system import PlinderSystem + + +def reference_ligands( + reference: PlinderSystem, *, include_all_ligands: bool = False +) -> dict[str, Path]: + """Select reference poses by release ligand ID, proper ligands by default. + + Uses the reference annotation, not a fresh classification of the prediction. + A covalent multi-chain ligand remains one complete SDF molecule. + """ + rows = reference.system + if not include_all_ligands: + rows = rows.loc[rows["ligand_is_proper"].eq(True)] + if rows.empty: + raise ValueError(f"No selected reference ligands in {reference.system_id}") + sdfs = reference.ligand_sdfs + return { + row.ligand_id: Path(sdfs[row.ligand_instance_chain]) + for row in rows.itertuples() + } + + +@dataclass +class PreparedPrediction: + """Persistent receptor and ligand files, plus a receptor for PoseBusters. + + Ligand keys are supplied SDF filenames or original label asym IDs. Covalently + connected mmCIF ligand chains form one molecule, keyed by their first asym ID. + """ + + receptor: Path + ligands: dict[str, Path] + receptor_molecule: Mol + + +def _prepare_receptor_and_sdfs( + model: Path, output_dir: Path, ligand_sdfs: Sequence[str | Path] +) -> PreparedPrediction: + """Keep supplied poses and load the predicted receptor for PoseBusters.""" + paths = [Path(path).resolve() for path in ligand_sdfs] + if len({path.name for path in paths}) != len(paths): + raise ValueError("Supplied ligand SDF filenames must be unique per prediction") + for path in paths: + read_ligand_sdf(path) + atoms, _ = read_input_structure(model) + receptor = to_mol(atoms[struc.filter_heavy(atoms)]) + output_dir.mkdir(parents=True, exist_ok=True) + ligands = {} + for index, path in enumerate(paths): + destination = output_dir / f"ligand_{index:04d}.sdf" + if path != destination.resolve(): + shutil.copyfile(path, destination) + ligands[path.name] = destination.resolve() + return PreparedPrediction(model.resolve(), ligands, receptor) + + +def prepare_prediction( + model: str | Path | StructureInput, + output_dir: str | Path, + *, + ligand_sdfs: Sequence[str | Path] | None = None, + ligand_smiles: Mapping[str, str] | None = None, + ligand_ccd_codes: Mapping[str, str] | None = None, + ligand_chains: Sequence[str] = (), +) -> PreparedPrediction: + """Prepare a receptor with supplied SDFs, or extract poses from a full mmCIF. + + With ``ligand_sdfs``, ``model`` is the predicted receptor (PDB or mmCIF, + optionally gzip-compressed). Each SDF contains one ligand in that receptor's + coordinate frame and supplies its own chemistry. Result IDs use the SDF + filenames. An empty list represents a prediction with zero ligand poses. + Chemistry mappings and ``ligand_chains`` apply to complete-mmCIF extraction. + + Complete-mmCIF extraction selects non-water, non-polymer chains as candidate + ligands, including distant poses, ions and artifacts. Protein and DNA/RNA + polymers remain receptors. ``ligand_chains`` additionally selects polymer + chains used as ligands, such as peptides, by their label asym IDs. Without + entity metadata, chains containing amino-acid or nucleotide residues are + treated as polymers unless explicitly selected as ligands. + DNA/RNA inputs need their mmCIF polymer sequence metadata retained. + + CCD/SMILES mappings use component names, e.g. ``{"LIG": "ATP"}``. For + SMILES, the heavy-atom order must match the CIF atom order; CCD templates + use atom names or graph matching. Unknown chemistry raises an error with + the components requiring bond information. This function does not decide + which ligands to evaluate: select proper ligands on the reference instead. + + Prepared SDFs and extracted receptors remain in ``output_dir``; supplied + receptors use their original paths. The RDKit receptor retains residue + metadata for PoseBusters. + """ + if isinstance(model, StructureInput): + if ligand_sdfs is not None: + raise ValueError("Supply ligand_sdfs in the StructureInput only") + ligand_sdfs = model.ligand_sdfs + model = model.coordinates + model, output_dir = Path(model), Path(output_dir) + if ligand_sdfs is not None: + return _prepare_receptor_and_sdfs(model, output_dir, ligand_sdfs) + if model.name.lower().endswith((".pdb", ".pdb.gz")): + raise ValueError( + "Ligand preparation requires a complete mmCIF or a receptor with " + "ligand SDFs. Supply model.sdf or model.ligands/ beside model.pdb." + ) + cif = read_mmcif_file(model) + block: pdbx.CIFBlock = next(iter(cif.values())) + check_custom_mmcif_fields( + block, source=model, structure_mode="as_is", require_label_ids=True + ) + overlap = set(ligand_smiles or {}) & set(ligand_ccd_codes or {}) + if overlap: + raise ValueError( + f"Provide either SMILES or CCD for each component: {sorted(overlap)}" + ) + atoms = get_structure_with_altloc(cif) + atoms = atoms[struc.filter_heavy(atoms) & ~struc.filter_solvent(atoms)] + chains = set(atoms.chain_id) + extra_ligands = set(ligand_chains) + if missing := extra_ligands - chains: + raise ValueError(f"Ligand chains absent from model: {sorted(missing)}") + + entity_types = {} + if "entity" in block and "struct_asym" in block: + entity = block["entity"] + asym = block["struct_asym"] + by_entity = dict(zip(entity["id"].as_array(), entity["type"].as_array())) + entity_types = { + chain: by_entity.get(entity_id) + for chain, entity_id in zip( + asym["id"].as_array(), asym["entity_id"].as_array() + ) + } + polymer_atoms = struc.filter_amino_acids(atoms) | struc.filter_nucleotides(atoms) + receptor_chains = { + chain + for chain in chains - extra_ligands + if entity_types.get(chain) == "polymer" + or ( + entity_types.get(chain) is None + and polymer_atoms[atoms.chain_id == chain].any() + ) + } + if not receptor_chains: + raise ValueError(f"No protein or nucleic-acid receptor chains in {model}") + candidates = chains - receptor_chains + # The chemistry helpers scan HETATM records. Select by chain membership, + # not the input record spelling, so ATOM-labelled ligands are checked too. + site = block["atom_site"] + site["group_PDB"] = np.where( + np.isin(site["label_asym_id"].as_array(str), list(candidates)), + "HETATM", + site["group_PDB"].as_array(str), + ) + if ligand_ccd_codes: + enrich_cif_with_ccd_bonds(cif, dict(ligand_ccd_codes)) + if ligand_smiles: + enrich_cif_with_smiles_bonds(cif, dict(ligand_smiles)) + check_cif_bond_orders(cif) + atoms = get_structure_with_altloc(cif, include_bonds=True) + atoms = atoms[struc.filter_heavy(atoms) & ~struc.filter_solvent(atoms)] + receptor_atoms = atoms[np.isin(atoms.chain_id, list(receptor_chains))] + + # Join covalently linked ligand chains, never through a receptor or metal. + neighbors: dict[str, set[str]] = {chain: set() for chain in candidates} + for first, second, bond_type in atoms.bonds.as_array(): + if bond_type == struc.BondType.COORDINATION: + continue + a, b = atoms.chain_id[first], atoms.chain_id[second] + if a != b and a in candidates and b in candidates: + neighbors[a].add(b) + neighbors[b].add(a) + groups = {} + unseen = set(candidates) + while unseen: + first = min(unseen) + group, pending = set(), [first] + while pending: + chain = pending.pop() + if chain not in group: + group.add(chain) + pending.extend(neighbors[chain] - group) + unseen -= group + groups[first] = sorted(group) + + output_dir.mkdir(parents=True, exist_ok=True) + receptor_path = output_dir / "receptor.cif" + save_cif_file( + receptor_atoms, + "receptor", + receptor_path, + source_block=block, + source_asym_ids={chain: chain for chain in receptor_chains}, + ) + # File names do not interpolate user-supplied chain IDs; keys preserve them. + names = {chain: f"ligand_{index:04d}" for index, chain in enumerate(groups)} + save_ligands( + atoms, {names[chain]: group for chain, group in groups.items()}, output_dir + ) + return PreparedPrediction( + receptor=receptor_path, + ligands={chain: output_dir / f"{name}.sdf" for chain, name in names.items()}, + receptor_molecule=to_mol(receptor_atoms), + ) diff --git a/src/plinder/methods/__init__.py b/src/plinder/methods/__init__.py deleted file mode 100644 index 2bc0efc66..000000000 --- a/src/plinder/methods/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 diff --git a/tests/conftest.py b/tests/conftest.py index 97452b67a..9859d6a0b 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,31 +1,27 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 import json -from io import StringIO +import os +import shutil from pathlib import Path import pandas as pd -import pyarrow.dataset as ds import pytest test_asset_fp = Path(__file__).absolute().parent / "test_data" test_output_fp = Path(__file__).absolute().parent / "xx/output" -# Loads a mock score dataset -def load_mini_dataset(): - sample_scores_dataset = ( - Path(__file__).parent / "test_data/mini_score_dataset.parquet" - ) - return ds.dataset(sample_scores_dataset) - - -# Loads a mock sequence similarity dataset -def load_mini_seq_dataset(): - sample_scores_dataset = ( - Path(__file__).parent / "test_data/mini_score_seq_dataset.parquet" - ) - return ds.dataset(sample_scores_dataset) +# TODO: tests/test_data/plinder/mount is a hand-curated slice of a released +# index, so the static table cannot reflect code changes; it must be regenerated +# with each release (a release-time CI job from the release artifacts). +def _write_test_entry_metadata(release_dir: Path) -> None: + annotation = pd.read_parquet(release_dir / "index" / "annotation_table.parquet") + entry_columns = [column for column in annotation if column.startswith("entry_")] + metadata = annotation.loc[:, entry_columns].drop_duplicates() + if metadata["entry_pdb_id"].duplicated().any(): + raise ValueError("test annotation has inconsistent entry metadata") + metadata.to_parquet(release_dir / "index" / "entry_metadata.parquet", index=False) @pytest.fixture(scope="session") @@ -84,11 +80,6 @@ def cif_assembly_5a7w(): return test_asset_fp / "xx/pdb_00005a7w/5a7w-assembly.cif" -@pytest.fixture(scope="session") -def pdb_5a7w_hydrogen(): - return test_asset_fp / "xx/pdb_00005a7w/5a7w_A_hyd.pdb" - - @pytest.fixture(scope="session") def fingerprint_prop_5a7w(): return test_asset_fp / "xx/pdb_00005a7w/5a7w_interactions.txt" @@ -100,6 +91,12 @@ def sdf_5a7w_lig(): return test_asset_fp / "xx/pdb_00005a7w/5a7w_A_35M.sdf" +# To test branched glycans (chain E is a branched NAG-FUC-NAG) +@pytest.fixture(scope="session") +def cif_2dty(): + return test_asset_fp / "xx/pdb_00002dty/pdb_00002dty_xyz-enrich.cif.gz" + + # To test fragmented ligands, carbs @pytest.fixture(scope="session") def cif_6fx1(): @@ -154,6 +151,13 @@ def cif_7gl9(): return test_asset_fp / "xx/pdb_00007gl9/pdb_00007gl9_xyz-enrich.cif.gz" +# To test covalent linkages + 5-char CCD codes +# (PCSK9 + enlicitide/MK-0616: ligand is presented as chain + covalent/modified residues) +@pytest.fixture(scope="session") +def cif_10sb(): + return test_asset_fp / "xx/pdb_000010sb/pdb_000010sb_xyz-enrich.cif.gz" + + # To test peptide - 9 a.a. with UniProt (maybe ligand?) @pytest.fixture(scope="session") def cif_6i41(): @@ -255,21 +259,26 @@ def cif_2y4i_system(): return test_asset_fp / "xx/pdb_00002y4i/pdb_00002y4i_xyz-enrich.cif.gz" -# To test PLIP - CHK1 inhib 1 +# CHK1 inhib 1 @pytest.fixture(scope="session") def cif_2gdo(): return test_asset_fp / "xx/pdb_00002gdo/pdb_00002gdo_xyz-enrich.cif.gz" -# To test PLIP - CHK1 inhib 2 +# CHK1 inhib 2 @pytest.fixture(scope="session") def cif_4qyf(): return test_asset_fp / "xx/pdb_00004qyf/pdb_00004qyf_xyz-enrich.cif.gz" @pytest.fixture(scope="session") -def smiles_sample_csv(): - return test_asset_fp / "smiles_from_nextgen_bonds_data.csv" +def rcsb_ccd_reference_csv(): + return test_asset_fp / "rcsb_ccd_smiles_reference.csv" + + +@pytest.fixture(scope="session") +def resolved_smiles_csv(): + return test_asset_fp / "resolved_smiles_reference.csv" @pytest.fixture(scope="session") @@ -289,143 +298,28 @@ def cif_6ntj(): return test_asset_fp / "xx/pdb_00006ntj/pdb_00006ntj_xyz-enrich.cif.gz" +# To test nucleic acid receptor detection (issue #61) @pytest.fixture(scope="session") -def ecod_mini(): - ecod_str = """ -#ECOD version develop286 -#Domain list version 1.6 -#Grishin lab (http://prodata.swmed.edu/ecod) -#uid ecod_domain_id manual_rep f_id pdb chain pdb_range \ -seqid_range unp_acc arch_name x_name h_name t_name f_name asm_status ligand -000000267 e1udzA1 MANUAL_REP 1.1.1.28 1udz A A:203-381 \ -A:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" \ -"acid protease" tRNA-synt_1_2nd NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000023407 e1udzB1 AUTO_NONREP 1.1.1.28 1udz B B:203-381 \ -B:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" \ -"acid protease" tRNA-synt_1_2nd NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -""" - return StringIO(ecod_str) - - -@pytest.fixture(scope="session") -def mini_panther(): - return test_asset_fp / "panther_classifications_mini.tar.gz" - - -@pytest.fixture(scope="session") -def mini_component_cif(): - return test_asset_fp / "components.cif" - - -@pytest.fixture(scope="session") -def mini_component_cif_gz(): - return test_asset_fp / "components.cif.gz" - - -@pytest.fixture(scope="session") -def mini_components_pqt(): - return test_asset_fp / "components.parquet" - - -@pytest.fixture(scope="session") -def protein_pdb_block(): - prot = """ -ATOM 878 N ASN A 46 13.513 -6.432 14.070 1.00 2.87 N -ATOM 879 CA ASN A 46 12.645 -5.347 13.627 1.00 2.87 C -ATOM 880 C ASN A 46 11.201 -5.794 13.380 1.00 3.19 C -ATOM 881 O ASN A 46 10.833 -6.925 13.791 1.00 3.41 O -ATOM 882 CB ASN A 46 13.268 -4.685 12.384 1.00 3.66 C -ATOM 883 CG ASN A 46 14.641 -4.132 12.661 1.00 4.78 C -ATOM 884 OD1 ASN A 46 15.591 -4.547 12.028 1.00 7.55 O -ATOM 885 ND2 ASN A 46 14.723 -3.168 13.614 1.00 6.97 N -ATOM 886 OXT ASN A 46 10.480 -4.975 12.775 1.00 4.15 O -ATOM 887 H ASN A 46 13.774 -7.098 13.362 1.00 3.02 H -ATOM 888 HA ASN A 46 12.636 -4.574 14.444 1.00 3.14 H -ATOM 889 HB2 ASN A 46 13.320 -5.415 11.571 1.00 4.02 H -ATOM 890 HB3 ASN A 46 12.646 -3.851 12.072 1.00 4.02 H -ATOM 891 HD21 ASN A 46 13.933 -2.916 14.039 1.00 7.87 H -ATOM 892 HD22 ASN A 46 15.661 -2.840 13.786 1.00 7.87 H - """ - return prot - - -@pytest.fixture(scope="session") -def ligand_pdb_block(): - lig = """ -HETATM 894 C1 EOH A2001 18.245 -4.085 12.277 0.60 10.06 C -HETATM 895 C2 EOH A2001 19.159 -2.255 13.149 0.60 24.97 C -HETATM 896 O EOH A2001 17.933 -5.505 12.774 0.60 13.14 O -""" - return lig - - -@pytest.fixture(scope="session") -def mini_mmp_index(): - return test_asset_fp / "mmp/tiny_mmp_index.csv.gz" +def cif_8ufz(): + return test_asset_fp / "xx/pdb_00008ufz/pdb_00008ufz_xyz-enrich.cif.gz" +# To test multi-ligand system grouping (GPCR with adjacent binding sites) @pytest.fixture(scope="session") -def mini_mmp_data_annotation(): - return test_asset_fp / "mmp/mmp_mini_data.tsv" +def cif_7fee(): + return test_asset_fp / "xx/pdb_00007fee/pdb_00007fee_xyz-enrich.cif.gz" +# To test cofactor-only system classification (HEM in hemoglobin) @pytest.fixture(scope="session") -def mmp_pocket_fident_data(): - return ( - test_asset_fp - / "mmp/mmp_test_pocket_fident_weighted_sum__1.0__strong__component.csv" - ) +def cif_19hc(): + return test_asset_fp / "xx/pdb_000019hc/pdb_000019hc_xyz-enrich.cif.gz" +# To test ATP+metal cofactor system grouping (PKA) @pytest.fixture(scope="session") -def mini_mmp_cluster_folder(): - return test_asset_fp / "mmp/mini_clusters" - - -@pytest.fixture(scope="session") -def mmp_protein_fident_data(): - return ( - test_asset_fp - / "mmp/mmp_test_protein_fident_weighted_sum__0.95__weak__component.csv" - ) - - -@pytest.fixture(scope="session") -def target_structure_validation_file(): - return test_asset_fp / "mini_structure_checks_report.tsv" - - -@pytest.fixture(scope="session") -def mini_all_json(): - return test_asset_fp / "mini_all_entries.json" - - -@pytest.fixture(scope="session") -def mini_system_dir(): - return test_asset_fp / "mini_system_files_new" - - -@pytest.fixture -def entry_zip(): - return test_asset_fp / "2g.zip" - - -@pytest.fixture -def raw_ecod_data(): - # TODO: merge with ecod_mini - return """\ -#/data/ecod/database_versions/v291/ecod.develop291.domains.txt -#ECOD version develop291 -#Domain list version 1.6 -#Grishin lab (http://prodata.swmed.edu/ecod) -#uid ecod_domain_id manual_rep t_id pdb chain pdb_range seqid_range unp_acc arch_name x_name h_name t_name f_name asm_status ligand -000000267 e1udzA1 MANUAL_REP 1.1.1 1udz A A:203-381 A:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000023408 e1ileA4 AUTO_NONREP 1.1.1 1ile A A:203-381 A:203-381 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000023411 e1ue0B1 AUTO_NONREP 1.1.1 1ue0 B B:203-381 B:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000158260 e1wk8A1 AUTO_NONREP 1.1.1 1wk8 A A:201-382 A:7-188 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -001842922 e5fofA1 AUTO_NONREP 1.1.1 5fof A A:258-340,A:363-567 A:29-103,A:126-330 B3L7I1 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -001842923 e5fofB1 AUTO_NONREP 1.1.1 5fof B B:258-340,B:363-567 B:29-103,B:126-330 B3L7I1 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -""" +def cif_1atp(): + return test_asset_fp / "xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz" @pytest.fixture @@ -433,67 +327,11 @@ def test_env(tmp_path, monkeypatch): monkeypatch.setenv("PLINDER_MOUNT", tmp_path.as_posix()) monkeypatch.setenv("PLINDER_BUCKET", "bucket") monkeypatch.setenv("PLINDER_RELEASE", "test") - monkeypatch.setenv("PLINDER_ITERATION", "v0") + monkeypatch.setenv("PLINDER_RELEASE_NUMBER", "") from plinder.core.utils import config config._config._clear() - return tmp_path / "bucket" / "test" / "v0" - - -@pytest.fixture -def raw_ecod_path(test_env, raw_ecod_data): - raw_ecod_path = test_env / "dbs" / "ecod" / "ecod_raw.tsv" - raw_ecod_path.parent.mkdir(parents=True) - raw_ecod_path.write_text(raw_ecod_data) - return raw_ecod_path - - -@pytest.fixture -def raw_panther_data(mini_panther): - return mini_panther.read_bytes() - - -@pytest.fixture -def raw_panther_path(test_env, raw_panther_data): - raw_panther_path = test_env / "dbs" / "panther" / "panther_raw.tar.gz" - raw_panther_path.parent.mkdir(parents=True) - raw_panther_path.write_bytes(raw_panther_data) - return raw_panther_path - - -@pytest.fixture -def kinase_uniprotac(): - df = pd.read_parquet(test_asset_fp / "kinase_uniprotac.parquet") - return df - - -@pytest.fixture -def kinase_ligand(): - return pd.read_parquet(test_asset_fp / "kinase_ligand_ccd_codes.parquet") - - -@pytest.fixture -def all_kinase_paths(test_env, kinase_uniprotac, kinase_ligand): - kinase_info_path = test_env / "dbs" / "kinase" / "kinase_information.parquet" - kinase_ccd_path = test_env / "dbs" / "kinase" / "kinase_ligand_ccd_codes.parquet" - kinase_struc_path = test_env / "dbs" / "kinase" / "kinase_structures.parquet" - kinase_path = test_env / "dbs" / "kinase" / "kinase_uniprotac.parquet" - kinase_path.parent.mkdir(parents=True) - kinase_info_path.write_bytes(b"") - kinase_struc_path.write_bytes(b"") - kinase_uniprotac.to_parquet(kinase_path, index=False) - kinase_ligand.to_parquet(kinase_ccd_path, index=False) - return kinase_path - - -@pytest.fixture -def components_path(test_env, mini_component_cif, mini_components_pqt): - components_path = test_env / "dbs" / "components" / "components.cif" - components_pqt = test_env / "dbs" / "components" / "components.parquet" - components_path.parent.mkdir(parents=True) - components_path.write_text(mini_component_cif.read_text()) - components_pqt.write_bytes(mini_components_pqt.read_bytes()) - return components_path + return tmp_path / "bucket" / "test" @pytest.fixture @@ -505,7 +343,8 @@ def cofactors_path(test_env): "Coenzyme A": [ { "cofactors": [ - "01A" + "01A", + "EKY" ], "EC": [ "1.1.1.34" @@ -524,73 +363,83 @@ def cofactors_path(test_env): "1.4.99.3" ] } + ], + "Heme": [ + { + "cofactors": [ + "HEM", + "HEC", + "HEB", + "HEA" + ], + "EC": [ + "1.11.1.5", + "1.11.2.2" + ] + } + ], + "Adenosine nucleotides": [ + { + "cofactors": [ + "ATP", + "ADP", + "AMP" + ], + "EC": [ + "2.7.1.1", + "2.7.11.1" + ] + } ] }""" cofactors_path.write_text(mini_cofactors) with cofactors_path.open("r") as f: cofactors = json.load(f) - assert len(cofactors) == 2 + assert len(cofactors) == 4 # CoA, TTQ, Heme (19hc), ATP (1atp) return cofactors_path @pytest.fixture def affinity_path(test_env): - affinity_path = test_env / "dbs" / "affinity" / "affinity.json" - affinity_path.parent.mkdir(parents=True) - affinity = """\ -{ -"pchembl": { - "4JVM_XDI": 5.3979400087, - "4JVN_YUG": 7.638272164, - "4JVO_A5A": 5.7706810755, - "4JVP_SO4": 1.2732414543, - "4JVQ_1ML": 6.2006594505, - "4JVR_1MT": 8.0268721464} -}""" - affinity = json.loads(affinity) - with open(affinity_path, "w") as f: - json.dump(affinity, f) - return affinity_path - - -@pytest.fixture -def ecod_path(test_env, raw_ecod_path): - # TODO : combine with ecod_mini and raw_ecod_path for consistency of test data - ecod_path = test_env / "dbs" / "ecod" / "ecod.parquet" - ecod = pd.read_fwf( - StringIO( - """\ - pdb chain domainid domain pdb_from pdb_to -786775 2y4i C e2y4iC1 Protein kinase 37 277 -786776 2y4i C e2y4iC1 Protein kinase 307 381 -795072 2y4i B e2y4iB1 Protein kinase 653 931""" - ) + affinity_dir = test_env / "dbs" / "affinity" + affinity_dir.mkdir(parents=True) + # Synthetic Ki record linked to the 4JVN receptor sequence in the CIF. + target_sequence = ( + "MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPF" + "LECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEK" + "FMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYT" + "TLPDEIMNQKLSPFMRKGITGDWKNHFTEALNEKFDKHYEQQMKESTLKFRTEI" ) - ecod.to_parquet(ecod_path, index=False) - return ecod_path - - -@pytest.fixture -def panther_path(test_env, raw_panther_path): - # TODO : combine with raw_panther_path for consistency of test data - panther_path = test_env / "dbs" / "panther" / "panther.parquet" - panther = pd.read_fwf( - StringIO( - """\ - uniprotac panther panther_class -3399199 K9UFQ1 PTHR43464:SF101 Chamaesiphon_minutus_CHAP6 -2534477 A0A8I6S536 PTHR15954:SF4 Cimex_lectularius_CIMLE -514536 A0A3Q1J8D7 PTHR24248:SF25 Anabas_testudineus_ANATE -5222120 G8BJ17 PTHR23073:SF162 Candida_parapsilosis_CANPC -16087460 L0FTL5 PTHR13355:SF24 Echinicola_vietnamensis_ECHVK""" - ) - ) - panther["shard"] = panther["uniprotac"].str[-1] - for i in range(10): - panther[panther["shard"] == str(i)].to_parquet( - panther_path.parent / f"panther_{i}.parquet" - ) - return panther_path + pd.DataFrame( + { + "pdbid_ligid": ["4JVN_YUG"], + "target_sequence": [target_sequence], + "endpoint": ["Ki"], + "pchembl": [7.638272164], + "count": [1], + } + ).to_parquet(affinity_dir / "candidates.parquet", index=False) + pd.DataFrame( + { + "pdbid_ligid": ["4JVN_YUG"], + "pdb_id": ["4JVN"], + "ligand_het_id": ["YUG"], + "reactant_set_id": ["fixture"], + "monomer_id": ["fixture"], + "curation_source": ["synthetic test fixture"], + "article_doi": [None], + "bindingdb_entry_doi": [None], + "source_row": [0], + "target_sequences": [[target_sequence]], + "target_sequence": [target_sequence], + "endpoint": ["Ki"], + "raw_value": ["23"], + "relation": ["="], + "value_nm": [23.0], + "pchembl": [7.638272164], + } + ).to_parquet(affinity_dir / "measurements.parquet", index=False) + return affinity_dir / "candidates.parquet" @pytest.fixture @@ -605,11 +454,7 @@ def seqres_path(test_env): @pytest.fixture def mock_alternative_datasets( test_env, - ecod_path, - panther_path, seqres_path, - all_kinase_paths, - components_path, cofactors_path, affinity_path, ): @@ -622,22 +467,21 @@ def inner(pdb_id: str): @pytest.fixture -def final_json_7nac(): - return test_asset_fp / "7nac.json" - +def read_plinder_mount(monkeypatch, tmp_path): + source = test_asset_fp / "plinder" / "mount" + adir = tmp_path / "plinder" / "mount" + shutil.copytree(source, adir, copy_function=os.symlink) + _write_test_entry_metadata(adir) -@pytest.fixture -def read_plinder_mount(monkeypatch): - monkeypatch.setenv("PLINDER_MOUNT", test_asset_fp.as_posix()) + monkeypatch.setenv("PLINDER_MOUNT", tmp_path.as_posix()) monkeypatch.setenv("PLINDER_RELEASE", "mount") + monkeypatch.setenv("PLINDER_RELEASE_NUMBER", "") monkeypatch.setenv("PLINDER_BUCKET", "plinder") - monkeypatch.setenv("PLINDER_ITERATION", "") + monkeypatch.setenv("PLINDER_OFFLINE", "true") from plinder.core.utils import config config._config._clear() - plinder_mount = test_asset_fp cfg = config.get_config() - adir = plinder_mount / "plinder" / "mount" assert Path(cfg.data.plinder_dir) == adir for path in adir.rglob("*_done"): @@ -646,24 +490,6 @@ def read_plinder_mount(monkeypatch): return adir -@pytest.fixture -def read_plinder_eval_mount(monkeypatch): - monkeypatch.setenv("PLINDER_MOUNT", test_asset_fp.as_posix()) - monkeypatch.setenv("PLINDER_RELEASE", "") - monkeypatch.setenv("PLINDER_BUCKET", "eval") - monkeypatch.setenv("PLINDER_ITERATION", "") - monkeypatch.setenv("PLINDER_OFFLINE", True) - from plinder.core.utils import config - - config._config._clear() - plinder_mount = test_asset_fp - cfg = config.get_config() - adir = plinder_mount / "eval" - assert Path(cfg.data.plinder_dir) == adir - - return adir - - @pytest.fixture def write_plinder_mount(monkeypatch, tmp_path): read_plinder_mount = test_asset_fp / "plinder" / "mount" @@ -671,8 +497,8 @@ def write_plinder_mount(monkeypatch, tmp_path): write_plinder_mount.mkdir(parents=True) monkeypatch.setenv("PLINDER_MOUNT", tmp_path.as_posix()) monkeypatch.setenv("PLINDER_RELEASE", "mount") + monkeypatch.setenv("PLINDER_RELEASE_NUMBER", "") monkeypatch.setenv("PLINDER_BUCKET", "plinder") - monkeypatch.setenv("PLINDER_ITERATION", "") from plinder.core.utils import config config._config._clear() @@ -682,6329 +508,59 @@ def write_plinder_mount(monkeypatch, tmp_path): write_path = write_plinder_mount / path.relative_to(read_plinder_mount) write_path.parent.mkdir(exist_ok=True, parents=True) write_path.write_bytes(path.read_bytes()) + _write_test_entry_metadata(write_plinder_mount) return write_plinder_mount +@pytest.fixture +def cached_plinder_system(read_plinder_mount, tmp_path): + """Build a system using explicit current-release cache locations.""" + from plinder.core import PlinderSystem + + def build(system_id: str) -> PlinderSystem: + source = test_asset_fp / "reconstructed_systems" / system_id + reconstruction_dir = tmp_path / "reconstructed_systems" / system_id + shutil.copytree(source, reconstruction_dir) + + canonical_ligand_dir = tmp_path / "canonical_ligands" / system_id + canonical_ligand_dir.mkdir(parents=True) + for ligand_file in (source / "ligand_files").glob("*.sdf"): + asym_id = ligand_file.stem.split(".", maxsplit=1)[-1] # asym may hold dots + target = canonical_ligand_dir / f"{asym_id}.sdf" + if not target.exists(): + shutil.copyfile(ligand_file, target) + + return PlinderSystem( + system_id=system_id, + reconstruction_dir=reconstruction_dir, + canonical_ligand_dir=canonical_ligand_dir, + ) + + return build + + @pytest.fixture(autouse=True) def mock_ccd_lookups(monkeypatch): + # Only the code sets are patched; COFACTOR_SMILES / ARTIFACT_SMILES stay None + # so classification falls back to code-only matching in tests (the synonym + # code->code map was retired โ€” obsolete codes are never ingested). + data = json.loads((test_asset_fp / "ccd_lookups.json").read_text()) + from plinder.data.annotations.ligand_utils import ccd_components + monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.LIST_OF_CCD_SYNONYMS", - [ - {"B1F", "B2F"}, - {"OY5", "OY8"}, - {"N1B", "4LA"}, - {"C2H", "ETD"}, - {"FMT", "CBX"}, - {"NFO", "NFB"}, - {"MBR", "B4M"}, - {"PGH", "PGC"}, - {"BXA", "BRM"}, - {"2PL", "PGA"}, - {"CRY", "GOL"}, - {"VKN", "YLL"}, - {"VDW", "0P0", "GTT"}, - {"AKG", "2OG"}, - {"GGL", "GLU"}, - {"FGA", "DGL"}, - {"ACA", "AHA"}, - {"GCG", "TS3"}, - {"HPG", "PDO"}, - {"148", "BTB"}, - {"EDO", "EGL"}, - {"PIG", "PGE"}, - {"P2K", "P6G"}, - {"SEA", "DHL"}, - {"BME", "SEO"}, - {"CS0", "OCY"}, - {"DHN", "AA4"}, - {"ABK", "FKI"}, - {"ASP", "IAS"}, - {"PAS", "PHD", "ASQ"}, - {"SER", "SEG"}, - {"BTC", "FCY", "CYS"}, - {"CAY", "CCS"}, - {"CSO", "CEA"}, - {"CSE", "SEC"}, - {"ICT", "ICI"}, - {"GLR", "KGR"}, - {"GAL", "GLB"}, - {"G4S", "GSA"}, - {"Z4Y", "TWG"}, - {"GS4", "SGC", "GSD"}, - {"SGN", "YJM"}, - {"AGC", "GLC"}, - {"ADG", "TOA"}, - {"NT2", "GU4"}, - {"L1L", "GP1"}, - {"BFP", "FBP"}, - {"I8Z", "I9X"}, - {"HSU", "BDR"}, - {"RDP", "R1P"}, - {"HNP", "H5P"}, - {"DSP", "DAS"}, - {"DMR", "MLT"}, - {"3PG", "MP3"}, - {"PAG", "2PG"}, - {"GPH", "GPO", "0AL"}, - {"R51", "R52"}, - {"PA4", "IDG"}, - {"KPI", "MCL"}, - {"EUG", "H7Y"}, - {"2H3", "CBU", "INS"}, - {"I6P", "IHP", "KGN"}, - {"GUR", "GLL"}, - {"0AU", "IU"}, - {"GCD", "DGC"}, - {"CYL", "ACI", "CMN"}, - {"TZA", "ACZ"}, - {"LC", "0C"}, - {"C", "C25", "C5P"}, - {"0U", "LHU"}, - {"2AU", "U2N"}, - {"U", "U25", "U5P"}, - {"U37", "T31"}, - {"S4U", "4SU"}, - {"PH2", "HHP"}, - {"PCA", "5HP", "PCC"}, - {"HAC", "ALC"}, - {"CHG", "CUC"}, - {"H2U", "DHU"}, - {"DOX", "DIO"}, - {"DXD", "DXN"}, - {"ORP", "D1P"}, - {"C32", "CBR"}, - {"I5C", "C38"}, - {"5IU", "5IT"}, - {"DCM", "DC"}, - {"C7S", "C7R"}, - {"DU", "UMP"}, - {"IGU", "0UH"}, - {"B1P", "AAB"}, - {"MNM", "NOZ"}, - {"NOJ", "DNJ"}, - {"TSO", "TSA", "BAR"}, - {"UYA", "0AZ"}, - {"DFC", "0DC"}, - {"HSZ", "XYP"}, - {"XYB", "BXP"}, - {"DDM", "DMJ"}, - {"FLH", "FOR"}, - {"PVL", "MIE"}, - {"LIN", "AAE"}, - {"3NK", "LL8"}, - {"CHH", "NWB"}, - {"GCM", "GLM", "F3V"}, - {"CNM", "ACM"}, - {"1ZT", "SC2"}, - {"YYR", "RTV"}, - {"SIA", "SI2", "NAN"}, - {"7BN", "7BO"}, - {"16G", "0AT"}, - {"NAG", "HSR"}, - {"1NA", "MAG"}, - {"NGL", "ASG"}, - {"5G0", "OGN"}, - {"TYL", "NNS"}, - {"ACY", "CM", "CBM"}, - {"CKC", "LYM"}, - {"OTB", "BOC"}, - {"BUG", "TBG", "HV5"}, - {"ISB", "ALQ"}, - {"FPG", "F3P"}, - {"UIC", "GRL"}, - {"CLE", "NLW"}, - {"LEP", "0FA"}, - {"YLV", "YM1"}, - {"YKA", "YKD"}, - {"YKY", "YL7"}, - {"YMD", "YMG"}, - {"YMS", "YMV"}, - {"Y8Y", "Y91"}, - {"Y51", "Y71"}, - {"Y7G", "Y4P"}, - {"YLD", "YLJ"}, - {"YKS", "YKV"}, - {"OLE", "1LU"}, - {"XAO", "GCL"}, - {"HMP", "HMI"}, - {"PLH", "HAP"}, - {"PLU", "PLE"}, - {"BAT", "DSX"}, - {"CCK", "ATW"}, - {"IPA", "IOH"}, - {"ISP", "MIP"}, - {"VME", "0AA"}, - {"CPV", "VAS"}, - {"961", "395"}, - {"HIE", "E0G"}, - {"MQ7", "7MQ"}, - {"REA", "3KV"}, - {"RAW", "ECH"}, - {"45H", "45D"}, - {"DRB", "LRB"}, - {"RFB", "RFA"}, - {"5PY", "T36"}, - {"LCH", "LCC"}, - {"DRT", "0DT"}, - {"HDP", "XTR"}, - {"T0N", "T0Q"}, - {"NYM", "T37"}, - {"TMP", "DT", "T"}, - {"THP", "PTP"}, - {"PST", "TS"}, - {"5MU", "RT"}, - {"U18", "F89"}, - {"BJ5", "0UE"}, - {"4JU", "2MH"}, - {"MCB", "ACE", "ACU"}, - {"YI2", "5YI"}, - {"CL1", "CL2"}, - {"CBG", "PNL"}, - {"NBU", "BUT", "SBU"}, - {"NP6", "BA4"}, - {"YMY", "YN1"}, - {"YMM", "YMJ"}, - {"PEI", "LEA"}, - {"CRC", "DKA"}, - {"LAU", "DAO"}, - {"PLM", "FAT"}, - {"3PH", "2SP"}, - {"QEH", "LP3"}, - {"C8E", "OTE"}, - {"OLA", "OLI"}, - {"HQ", "HQO"}, - {"13H", "243"}, - {"LYW", "EJM"}, - {"1ZD", "2NC"}, - {"0AM", "0SP"}, - {"2PI", "RON", "NVA", "BTA"}, - {"EOX", "EOH", "OHE"}, - {"P3G", "6JZ"}, - {"XL1", "SCC"}, - {"ITU", "SEU"}, - {"1NI", "LP2", "LP1"}, - {"ABA", "AB7"}, - {"CHC", "IU6"}, - {"DCI", "MBA"}, - {"0EZ", "PI6"}, - {"INY", "CRP"}, - {"T0M", "EMT"}, - {"NET", "E4N"}, - {"F22", "HXA"}, - {"GXJ", "I0E"}, - {"PYJ", "N2B"}, - {"NC", "NME"}, - {"MLY", "TRG"}, - {"R5A", "R5B"}, - {"3MU", "UR3"}, - {"VSB", "VSE"}, - {"PTC", "AY0"}, - {"M4C", "4OC"}, - {"SAR", "MGY"}, - {"YNM", "N9K"}, - {"A34", "6MC", "6MA", "6MT"}, - {"A35", "A40"}, - {"6OO", "OKQ"}, - {"A2M", "0AV", "A39"}, - {"MMA", "MAM"}, - {"MGA", "MBG"}, - {"G32", "6OG"}, - {"1CR", "0CR"}, - {"3DQ", "9ZT"}, - {"ROL", "4RR", "4SR"}, - {"1IS", "1IR"}, - {"GB", "PPM"}, - {"577", "IIM"}, - {"CYM", "SMC"}, - {"K7J", "0ZO"}, - {"PIA", "AYG"}, - {"CRW", "MDO"}, - {"YKP", "YKM"}, - {"WLD", "WH7"}, - {"PGO", "PGQ"}, - {"HBL", "HBI"}, - {"BH4", "THB", "H4B"}, - {"98", "986"}, - {"PYL", "PYH"}, - {"JRC", "JQL"}, - {"KOL", "MER"}, - {"1GL", "BRI"}, - {"6CT", "T32"}, - {"MEP", "T23"}, - {"AGL", "RV7"}, - {"G6D", "GLW"}, - {"ARE", "5SA"}, - {"DDB", "MDA"}, - {"53P", "5P8", "QB4"}, - {"STO", "STU"}, - {"INH", "8MI"}, - {"DLA", "LAC"}, - {"AMV", "MMR"}, - {"DHO", "DXC"}, - {"HP3", "PGR"}, - {"HPB", "PR0"}, - {"TRB", "TB9"}, - {"RAA", "RAM"}, - {"MFU", "MFA"}, - {"FUL", "AFL"}, - {"SAA", "APG"}, - {"OET", "ETH"}, - {"HGC", "MMC"}, - {"POC", "PC"}, - {"MOT", "COE"}, - {"SOM", "MPS"}, - {"TTH", "GER"}, - {"TBM", "TMB"}, - {"PDL", "PP3"}, - {"PLA", "AMA"}, - {"THQ", "TZP"}, - {"RIC", "RBZ"}, - {"MDI", "N0U"}, - {"MJQ", "6LX"}, - {"RNY", "AQZ"}, - {"267", "263"}, - {"NEV", "NVP", "NIV"}, - {"PYD", "YF1"}, - {"G33", "8MG"}, - {"0SN", "88N"}, - {"7CP", "MB0"}, - {"HIC", "MH1", "NEM"}, - {"HDZ", "TFH"}, - {"QTR", "OXO", "HOH", "DIS", "O", "OX", "MTO"}, - {"FEO", "F2O"}, - {"O2", "OXY"}, - {"2MO", "MM4"}, - {"PI", "IPS"}, - {"S", "H2S"}, - {"BRO", "BR"}, - {"IDS", "2SI"}, - {"BHD", "DOH"}, - {"UEV", "I7P"}, - {"CLO", "CL"}, - {"FLO", "F"}, - {"MH6", "SRI"}, - {"672", "Q72"}, - {"YJC", "424"}, - {"1MA", "MAD"}, - {"IDO", "IOD"}, - {"NH4", "NGN"}, - {"NMO", "NO"}, - {"SUL", "SO4"}, - {"HYD", "OH"}, - {"B51", "WCC"}, - {"ZN", "ZN2"}, - {"FIB", "IBF"}, - {"PGS", "SPG"}, - {"ANE", "ADE"}, - {"PCQ", "NEW"}, - {"EGG", "KDH"}, - {"G1Z", "G1T"}, - {"B7D", "TRU"}, - {"P5P", "PR5"}, - {"9HE", "KS1"}, - {"DHY", "HAA"}, - {"TY3", "DAH"}, - {"LNR", "LT4"}, - {"NAH", "NAD"}, - {"MTY", "EHP"}, - {"PIX", "TF6"}, - {"CSY", "GYS"}, - {"FA", "FOL"}, - {"TYS", "STY"}, - {"YAP", "69X"}, - {"CBP", "345"}, - {"GHP", "DGH", "NTY"}, - {"CR2", "CQR"}, - {"WAK", "WB8"}, - {"KSB", "QHL"}, - {"BPC", "BP", "BAP"}, - {"6AB", "BE2"}, - {"L0H", "L0F"}, - {"BEZ", "BOX"}, - {"FSL", "F9V"}, - {"PPY", "1PY"}, - {"P6S", "BGG"}, - {"CBZ", "BZO"}, - {"PMS", "IOX"}, - {"PHM", "PCS"}, - {"LLA", "LOF", "HFA"}, - {"TPH", "HPH"}, - {"PUK", "FRF"}, - {"0AC", "FOG"}, - {"638", "XV6"}, - {"BIC", "MOL"}, - {"D8W", "3DB"}, - {"PGY", "PG9"}, - {"119", "P4P"}, - {"86Q", "DRG"}, - {"89E", "LIG"}, - {"GPR", "CYP"}, - {"URY", "K0I"}, - {"TRP", "LTR"}, - {"V7F", "V70"}, - {"QNC", "QND"}, - {"0TN", "RKP"}, - {"QX", "QUI"}, - {"AC4", "AMZ"}, - {"D5M", "DA"}, - {"A", "AMP"}, - {"0DG", "DFG"}, - {"LG", "0G"}, - {"DCG", "DGP", "DG"}, - {"DI", "OIP"}, - {"5GP", "G25", "G", "CPG"}, - {"IMP", "I"}, - {"GTO", "GCP"}, - {"GNP", "GTN"}, - ], - ) - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.CCD_SYNONYMS_DICT", - { - "B1F": "B1F", - "B2F": "B1F", - "OY5": "OY5", - "OY8": "OY5", - "4LA": "N1B", - "N1B": "N1B", - "C2H": "C2H", - "ETD": "C2H", - "CBX": "CBX", - "FMT": "CBX", - "NFB": "NFB", - "NFO": "NFB", - "B4M": "B4M", - "MBR": "B4M", - "PGC": "PGC", - "PGH": "PGC", - "BRM": "BRM", - "BXA": "BRM", - "2PL": "PGA", - "PGA": "PGA", - "CRY": "CRY", - "GOL": "CRY", - "VKN": "VKN", - "YLL": "VKN", - "0P0": "GTT", - "GTT": "GTT", - "VDW": "GTT", - "2OG": "AKG", - "AKG": "AKG", - "GGL": "GGL", - "GLU": "GGL", - "DGL": "DGL", - "FGA": "DGL", - "ACA": "ACA", - "AHA": "ACA", - "GCG": "GCG", - "TS3": "GCG", - "HPG": "HPG", - "PDO": "HPG", - "148": "BTB", - "BTB": "BTB", - "EDO": "EDO", - "EGL": "EDO", - "PGE": "PGE", - "PIG": "PGE", - "P2K": "P2K", - "P6G": "P2K", - "DHL": "DHL", - "SEA": "DHL", - "BME": "BME", - "SEO": "BME", - "CS0": "CS0", - "OCY": "CS0", - "AA4": "AA4", - "DHN": "AA4", - "ABK": "ABK", - "FKI": "ABK", - "ASP": "ASP", - "IAS": "ASP", - "ASQ": "ASQ", - "PAS": "ASQ", - "PHD": "ASQ", - "SEG": "SEG", - "SER": "SEG", - "BTC": "BTC", - "CYS": "BTC", - "FCY": "BTC", - "CAY": "CAY", - "CCS": "CAY", - "CEA": "CEA", - "CSO": "CEA", - "CSE": "CSE", - "SEC": "CSE", - "ICI": "ICI", - "ICT": "ICI", - "GLR": "GLR", - "KGR": "GLR", - "GAL": "GAL", - "GLB": "GAL", - "G4S": "G4S", - "GSA": "G4S", - "TWG": "TWG", - "Z4Y": "TWG", - "GS4": "GS4", - "GSD": "GS4", - "SGC": "GS4", - "SGN": "SGN", - "YJM": "SGN", - "AGC": "AGC", - "GLC": "AGC", - "ADG": "ADG", - "TOA": "ADG", - "GU4": "GU4", - "NT2": "GU4", - "GP1": "GP1", - "L1L": "GP1", - "BFP": "BFP", - "FBP": "BFP", - "I8Z": "I8Z", - "I9X": "I8Z", - "BDR": "BDR", - "HSU": "BDR", - "R1P": "R1P", - "RDP": "R1P", - "H5P": "H5P", - "HNP": "H5P", - "DAS": "DAS", - "DSP": "DAS", - "DMR": "DMR", - "MLT": "DMR", - "3PG": "MP3", - "MP3": "MP3", - "2PG": "PAG", - "PAG": "PAG", - "0AL": "GPH", - "GPH": "GPH", - "GPO": "GPH", - "R51": "R51", - "R52": "R51", - "IDG": "IDG", - "PA4": "IDG", - "KPI": "KPI", - "MCL": "KPI", - "EUG": "EUG", - "H7Y": "EUG", - "2H3": "CBU", - "CBU": "CBU", - "INS": "CBU", - "I6P": "I6P", - "IHP": "I6P", - "KGN": "I6P", - "GLL": "GLL", - "GUR": "GLL", - "0AU": "IU", - "IU": "IU", - "DGC": "DGC", - "GCD": "DGC", - "ACI": "ACI", - "CMN": "ACI", - "CYL": "ACI", - "ACZ": "ACZ", - "TZA": "ACZ", - "0C": "LC", - "LC": "LC", - "C": "C25", - "C25": "C25", - "C5P": "C25", - "0U": "LHU", - "LHU": "LHU", - "2AU": "U2N", - "U2N": "U2N", - "U": "U25", - "U25": "U25", - "U5P": "U25", - "T31": "T31", - "U37": "T31", - "4SU": "S4U", - "S4U": "S4U", - "HHP": "HHP", - "PH2": "HHP", - "5HP": "PCA", - "PCA": "PCA", - "PCC": "PCA", - "ALC": "ALC", - "HAC": "ALC", - "CHG": "CHG", - "CUC": "CHG", - "DHU": "DHU", - "H2U": "DHU", - "DIO": "DIO", - "DOX": "DIO", - "DXD": "DXD", - "DXN": "DXD", - "D1P": "D1P", - "ORP": "D1P", - "C32": "C32", - "CBR": "C32", - "C38": "C38", - "I5C": "C38", - "5IT": "5IT", - "5IU": "5IT", - "DC": "DCM", - "DCM": "DCM", - "C7R": "C7R", - "C7S": "C7R", - "DU": "UMP", - "UMP": "UMP", - "0UH": "IGU", - "IGU": "IGU", - "AAB": "AAB", - "B1P": "AAB", - "MNM": "MNM", - "NOZ": "MNM", - "DNJ": "DNJ", - "NOJ": "DNJ", - "BAR": "BAR", - "TSA": "BAR", - "TSO": "BAR", - "0AZ": "UYA", - "UYA": "UYA", - "0DC": "DFC", - "DFC": "DFC", - "HSZ": "HSZ", - "XYP": "HSZ", - "BXP": "BXP", - "XYB": "BXP", - "DDM": "DDM", - "DMJ": "DDM", - "FLH": "FLH", - "FOR": "FLH", - "MIE": "MIE", - "PVL": "MIE", - "AAE": "AAE", - "LIN": "AAE", - "3NK": "LL8", - "LL8": "LL8", - "CHH": "CHH", - "NWB": "CHH", - "F3V": "F3V", - "GCM": "F3V", - "GLM": "F3V", - "ACM": "ACM", - "CNM": "ACM", - "1ZT": "SC2", - "SC2": "SC2", - "RTV": "RTV", - "YYR": "RTV", - "NAN": "NAN", - "SI2": "NAN", - "SIA": "NAN", - "7BN": "7BN", - "7BO": "7BN", - "0AT": "0AT", - "16G": "0AT", - "HSR": "HSR", - "NAG": "HSR", - "1NA": "MAG", - "MAG": "MAG", - "ASG": "ASG", - "NGL": "ASG", - "5G0": "OGN", - "OGN": "OGN", - "NNS": "NNS", - "TYL": "NNS", - "ACY": "ACY", - "CBM": "ACY", - "CM": "ACY", - "CKC": "CKC", - "LYM": "CKC", - "BOC": "BOC", - "OTB": "BOC", - "BUG": "BUG", - "HV5": "BUG", - "TBG": "BUG", - "ALQ": "ALQ", - "ISB": "ALQ", - "F3P": "F3P", - "FPG": "F3P", - "GRL": "GRL", - "UIC": "GRL", - "CLE": "CLE", - "NLW": "CLE", - "0FA": "LEP", - "LEP": "LEP", - "YLV": "YLV", - "YM1": "YLV", - "YKA": "YKA", - "YKD": "YKA", - "YKY": "YKY", - "YL7": "YKY", - "YMD": "YMD", - "YMG": "YMD", - "YMS": "YMS", - "YMV": "YMS", - "Y8Y": "Y8Y", - "Y91": "Y8Y", - "Y51": "Y51", - "Y71": "Y51", - "Y4P": "Y4P", - "Y7G": "Y4P", - "YLD": "YLD", - "YLJ": "YLD", - "YKS": "YKS", - "YKV": "YKS", - "1LU": "OLE", - "OLE": "OLE", - "GCL": "GCL", - "XAO": "GCL", - "HMI": "HMI", - "HMP": "HMI", - "HAP": "HAP", - "PLH": "HAP", - "PLE": "PLE", - "PLU": "PLE", - "BAT": "BAT", - "DSX": "BAT", - "ATW": "ATW", - "CCK": "ATW", - "IOH": "IOH", - "IPA": "IOH", - "ISP": "ISP", - "MIP": "ISP", - "0AA": "VME", - "VME": "VME", - "CPV": "CPV", - "VAS": "CPV", - "395": "395", - "961": "395", - "E0G": "E0G", - "HIE": "E0G", - "7MQ": "MQ7", - "MQ7": "MQ7", - "3KV": "REA", - "REA": "REA", - "ECH": "ECH", - "RAW": "ECH", - "45D": "45D", - "45H": "45D", - "DRB": "DRB", - "LRB": "DRB", - "RFA": "RFA", - "RFB": "RFA", - "5PY": "T36", - "T36": "T36", - "LCC": "LCC", - "LCH": "LCC", - "0DT": "DRT", - "DRT": "DRT", - "HDP": "HDP", - "XTR": "HDP", - "T0N": "T0N", - "T0Q": "T0N", - "NYM": "NYM", - "T37": "NYM", - "DT": "TMP", - "T": "TMP", - "TMP": "TMP", - "PTP": "PTP", - "THP": "PTP", - "PST": "PST", - "TS": "PST", - "5MU": "RT", - "RT": "RT", - "F89": "F89", - "U18": "F89", - "0UE": "BJ5", - "BJ5": "BJ5", - "2MH": "2MH", - "4JU": "2MH", - "ACE": "ACE", - "ACU": "ACE", - "MCB": "ACE", - "5YI": "YI2", - "YI2": "YI2", - "CL1": "CL1", - "CL2": "CL1", - "CBG": "CBG", - "PNL": "CBG", - "BUT": "BUT", - "NBU": "BUT", - "SBU": "BUT", - "BA4": "BA4", - "NP6": "BA4", - "YMY": "YMY", - "YN1": "YMY", - "YMJ": "YMJ", - "YMM": "YMJ", - "LEA": "LEA", - "PEI": "LEA", - "CRC": "CRC", - "DKA": "CRC", - "DAO": "DAO", - "LAU": "DAO", - "FAT": "FAT", - "PLM": "FAT", - "2SP": "2SP", - "3PH": "2SP", - "LP3": "LP3", - "QEH": "LP3", - "C8E": "C8E", - "OTE": "C8E", - "OLA": "OLA", - "OLI": "OLA", - "HQ": "HQO", - "HQO": "HQO", - "13H": "13H", - "243": "13H", - "EJM": "EJM", - "LYW": "EJM", - "1ZD": "1ZD", - "2NC": "1ZD", - "0AM": "0AM", - "0SP": "0AM", - "2PI": "BTA", - "BTA": "BTA", - "NVA": "BTA", - "RON": "BTA", - "EOH": "EOH", - "EOX": "EOH", - "OHE": "EOH", - "6JZ": "P3G", - "P3G": "P3G", - "SCC": "SCC", - "XL1": "SCC", - "ITU": "ITU", - "SEU": "ITU", - "1NI": "LP1", - "LP1": "LP1", - "LP2": "LP1", - "AB7": "AB7", - "ABA": "AB7", - "CHC": "CHC", - "IU6": "CHC", - "DCI": "DCI", - "MBA": "DCI", - "0EZ": "PI6", - "PI6": "PI6", - "CRP": "CRP", - "INY": "CRP", - "EMT": "EMT", - "T0M": "EMT", - "E4N": "E4N", - "NET": "E4N", - "F22": "F22", - "HXA": "F22", - "GXJ": "GXJ", - "I0E": "GXJ", - "N2B": "N2B", - "PYJ": "N2B", - "NC": "NME", - "NME": "NME", - "MLY": "MLY", - "TRG": "MLY", - "R5A": "R5A", - "R5B": "R5A", - "3MU": "UR3", - "UR3": "UR3", - "VSB": "VSB", - "VSE": "VSB", - "AY0": "AY0", - "PTC": "AY0", - "4OC": "M4C", - "M4C": "M4C", - "MGY": "MGY", - "SAR": "MGY", - "N9K": "N9K", - "YNM": "N9K", - "6MA": "A34", - "6MC": "A34", - "6MT": "A34", - "A34": "A34", - "A35": "A35", - "A40": "A35", - "6OO": "OKQ", - "OKQ": "OKQ", - "0AV": "A2M", - "A2M": "A2M", - "A39": "A2M", - "MAM": "MAM", - "MMA": "MAM", - "MBG": "MBG", - "MGA": "MBG", - "6OG": "G32", - "G32": "G32", - "0CR": "0CR", - "1CR": "0CR", - "3DQ": "3DQ", - "9ZT": "3DQ", - "4RR": "ROL", - "4SR": "ROL", - "ROL": "ROL", - "1IR": "1IR", - "1IS": "1IR", - "GB": "PPM", - "PPM": "PPM", - "577": "IIM", - "IIM": "IIM", - "CYM": "CYM", - "SMC": "CYM", - "0ZO": "K7J", - "K7J": "K7J", - "AYG": "AYG", - "PIA": "AYG", - "CRW": "CRW", - "MDO": "CRW", - "YKM": "YKM", - "YKP": "YKM", - "WH7": "WH7", - "WLD": "WH7", - "PGO": "PGO", - "PGQ": "PGO", - "HBI": "HBI", - "HBL": "HBI", - "BH4": "BH4", - "H4B": "BH4", - "THB": "BH4", - "98": "986", - "986": "986", - "PYH": "PYH", - "PYL": "PYH", - "JQL": "JQL", - "JRC": "JQL", - "KOL": "KOL", - "MER": "KOL", - "1GL": "BRI", - "BRI": "BRI", - "6CT": "T32", - "T32": "T32", - "MEP": "MEP", - "T23": "MEP", - "AGL": "AGL", - "RV7": "AGL", - "G6D": "G6D", - "GLW": "G6D", - "5SA": "ARE", - "ARE": "ARE", - "DDB": "DDB", - "MDA": "DDB", - "53P": "QB4", - "5P8": "QB4", - "QB4": "QB4", - "STO": "STO", - "STU": "STO", - "8MI": "INH", - "INH": "INH", - "DLA": "DLA", - "LAC": "DLA", - "AMV": "AMV", - "MMR": "AMV", - "DHO": "DHO", - "DXC": "DHO", - "HP3": "HP3", - "PGR": "HP3", - "HPB": "HPB", - "PR0": "HPB", - "TB9": "TB9", - "TRB": "TB9", - "RAA": "RAA", - "RAM": "RAA", - "MFA": "MFA", - "MFU": "MFA", - "AFL": "AFL", - "FUL": "AFL", - "APG": "APG", - "SAA": "APG", - "ETH": "ETH", - "OET": "ETH", - "HGC": "HGC", - "MMC": "HGC", - "PC": "POC", - "POC": "POC", - "COE": "COE", - "MOT": "COE", - "MPS": "MPS", - "SOM": "MPS", - "GER": "GER", - "TTH": "GER", - "TBM": "TBM", - "TMB": "TBM", - "PDL": "PDL", - "PP3": "PDL", - "AMA": "AMA", - "PLA": "AMA", - "THQ": "THQ", - "TZP": "THQ", - "RBZ": "RBZ", - "RIC": "RBZ", - "MDI": "MDI", - "N0U": "MDI", - "6LX": "MJQ", - "MJQ": "MJQ", - "AQZ": "AQZ", - "RNY": "AQZ", - "263": "263", - "267": "263", - "NEV": "NEV", - "NIV": "NEV", - "NVP": "NEV", - "PYD": "PYD", - "YF1": "PYD", - "8MG": "G33", - "G33": "G33", - "0SN": "0SN", - "88N": "0SN", - "7CP": "MB0", - "MB0": "MB0", - "HIC": "HIC", - "MH1": "HIC", - "NEM": "HIC", - "HDZ": "HDZ", - "TFH": "HDZ", - "DIS": "DIS", - "HOH": "DIS", - "MTO": "DIS", - "O": "DIS", - "OX": "DIS", - "OXO": "DIS", - "QTR": "DIS", - "F2O": "F2O", - "FEO": "F2O", - "O2": "OXY", - "OXY": "OXY", - "2MO": "MM4", - "MM4": "MM4", - "IPS": "IPS", - "PI": "IPS", - "H2S": "H2S", - "S": "H2S", - "BR": "BRO", - "BRO": "BRO", - "2SI": "IDS", - "IDS": "IDS", - "BHD": "BHD", - "DOH": "BHD", - "I7P": "I7P", - "UEV": "I7P", - "CL": "CLO", - "CLO": "CLO", - "F": "FLO", - "FLO": "FLO", - "MH6": "MH6", - "SRI": "MH6", - "672": "Q72", - "Q72": "Q72", - "424": "YJC", - "YJC": "YJC", - "1MA": "MAD", - "MAD": "MAD", - "IDO": "IDO", - "IOD": "IDO", - "NGN": "NGN", - "NH4": "NGN", - "NMO": "NMO", - "NO": "NMO", - "SO4": "SO4", - "SUL": "SO4", - "HYD": "HYD", - "OH": "HYD", - "B51": "B51", - "WCC": "B51", - "ZN": "ZN2", - "ZN2": "ZN2", - "FIB": "FIB", - "IBF": "FIB", - "PGS": "PGS", - "SPG": "PGS", - "ADE": "ADE", - "ANE": "ADE", - "NEW": "NEW", - "PCQ": "NEW", - "EGG": "EGG", - "KDH": "EGG", - "G1T": "G1T", - "G1Z": "G1T", - "B7D": "B7D", - "TRU": "B7D", - "P5P": "P5P", - "PR5": "P5P", - "9HE": "KS1", - "KS1": "KS1", - "DHY": "DHY", - "HAA": "DHY", - "DAH": "DAH", - "TY3": "DAH", - "LNR": "LNR", - "LT4": "LNR", - "NAD": "NAD", - "NAH": "NAD", - "EHP": "EHP", - "MTY": "EHP", - "PIX": "PIX", - "TF6": "PIX", - "CSY": "CSY", - "GYS": "CSY", - "FA": "FOL", - "FOL": "FOL", - "STY": "STY", - "TYS": "STY", - "69X": "YAP", - "YAP": "YAP", - "345": "CBP", - "CBP": "CBP", - "DGH": "DGH", - "GHP": "DGH", - "NTY": "DGH", - "CQR": "CQR", - "CR2": "CQR", - "WAK": "WAK", - "WB8": "WAK", - "KSB": "KSB", - "QHL": "KSB", - "BAP": "BAP", - "BP": "BAP", - "BPC": "BAP", - "6AB": "BE2", - "BE2": "BE2", - "L0F": "L0F", - "L0H": "L0F", - "BEZ": "BEZ", - "BOX": "BEZ", - "F9V": "F9V", - "FSL": "F9V", - "1PY": "PPY", - "PPY": "PPY", - "BGG": "BGG", - "P6S": "BGG", - "BZO": "BZO", - "CBZ": "BZO", - "IOX": "IOX", - "PMS": "IOX", - "PCS": "PCS", - "PHM": "PCS", - "HFA": "HFA", - "LLA": "HFA", - "LOF": "HFA", - "HPH": "HPH", - "TPH": "HPH", - "FRF": "FRF", - "PUK": "FRF", - "0AC": "FOG", - "FOG": "FOG", - "638": "XV6", - "XV6": "XV6", - "BIC": "BIC", - "MOL": "BIC", - "3DB": "D8W", - "D8W": "D8W", - "PG9": "PG9", - "PGY": "PG9", - "119": "P4P", - "P4P": "P4P", - "86Q": "DRG", - "DRG": "DRG", - "89E": "LIG", - "LIG": "LIG", - "CYP": "CYP", - "GPR": "CYP", - "K0I": "K0I", - "URY": "K0I", - "LTR": "LTR", - "TRP": "LTR", - "V70": "V70", - "V7F": "V70", - "QNC": "QNC", - "QND": "QNC", - "0TN": "RKP", - "RKP": "RKP", - "QUI": "QUI", - "QX": "QUI", - "AC4": "AC4", - "AMZ": "AC4", - "D5M": "D5M", - "DA": "D5M", - "A": "AMP", - "AMP": "AMP", - "0DG": "DFG", - "DFG": "DFG", - "0G": "LG", - "LG": "LG", - "DCG": "DCG", - "DG": "DCG", - "DGP": "DCG", - "DI": "OIP", - "OIP": "OIP", - "5GP": "CPG", - "CPG": "CPG", - "G": "CPG", - "G25": "CPG", - "I": "IMP", - "IMP": "IMP", - "GCP": "GCP", - "GTO": "GCP", - "GNP": "GNP", - "GTN": "GNP", - }, - ) - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.COFACTORS", - { - "JM2", - "PCD", - "CAA", - "NCA", - "HEM", - "0XU", - "RGE", - "NAX", - "LPB", - "AMX", - "TXP", - "SCO", - "MQ7", - "FNS", - "MQ9", - "FMN", - "PLR", - "CHL", - "WSD", - "TD7", - "TPQ", - "SDX", - "GVX", - "TS5", - "EB4", - "ENA", - 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"UDP", - "BHS", - "6V0", - "CYC", - "ATP", - "BYT", - "EPY", - "THF", - "GSH", - "MQE", - "COY", - "HAX", - "1JP", - "37H", - "NBP", - "ZID", - "MFN", - "SOP", - "TPP", - "PDP", - "PQQ", - "GPR", - "GTP", - "CA6", - "DHE", - "SHT", - "F42", - "0Y1", - "MTQ", - "H2B", - "6FA", - "6HE", - "THB", - "CP3", - "SFG", - "CAJ", - "DCC", - "TD9", - "8PA", - "NDO", - "THY", - "N3T", - "MH0", - "FMI", - "AP0", - "GBI", - "UQ1", - "H4M", - "LZ6", - "FCX", - "NAJ", - "MDO", - "FAE", - "S0N", - "HBI", - "SAD", - "TDK", - "TDW", - "18W", - "BIO", - "UQ2", - "1C4", - "GPS", - "FED", - "NHQ", - "TQQ", - "XP8", - "2TY", - "G9R", - "ACO", - "TDP", - "UAH", - "U5P", - "ESG", - "FAO", - "7MQ", - "CND", - "D7K", - "8FL", - "CO6", - "PUB", - "HCC", - "SAE", - "AHE", - "4IK", - "Y7Y", - "488", - "TAP", - "RAW", - "DCA", - "BOB", - "NAI", - "TXE", - "HEC", - "BCR", - "MYA", - "HBL", - "P1H", - "01A", - "UQ6", - "ATA", - "NHD", - "B12", - "FAB", - "1HA", - "MCD", - "TYD", - "SAM", - "8JD", - "PLQ", - "GTD", - "UP2", - "0UM", - "NOP", - "GBX", - "COD", - "THD", - "NAH", - "NAE", - "CMC", - "4AB", - "SCA", - "8EO", - "ZOZ", - "BH4", - "OXK", - "MLC", - "LPA", - "ICY", - "GSM", - "HEA", - "1CP", - "1XE", - "GNB", - "JM5", - "XAX", - "P5F", - "H4Z", - "EEM", - "GDP", - "PLP", - "FFO", - "SH0", - "PNY", - "5GY", - "MQ8", - "EQ3", - "CO8", - "HSC", - "BSJ", - "MTE", - "CIC", - "SE8", - "PEB", - "TPZ", - "GTB", - "0AF", - "0Y2", - "R1T", - "MPL", - "01K", - "U25", - "CL0", - "HQE", - "RBF", - "FYN", - "CMX", - "THW", - "HAG", - "MEF", - "CL1", - "PXP", - "TAD", - "T5X", - "N01", - "1TP", - "TD8", - "MMP", - "K15", - "NAD", - "RFL", - "BTI", - "BCO", - "GSO", - "UQ5", - "GSB", - "0HG", - "3GC", - "NMX", - "THH", - "HEB", - "PNS", - "TOQ", - "F43", - "8Q1", - "8Z2", - "CAO", - "TPW", - "BCB", - "0Y0", - "LNC", - }, + "plinder.data.annotations.ligand_utils.COFACTORS", + {ccd_components(code) for code in data["cofactors"]}, ) monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.ARTIFACTS", - { - "OTE", - "BNG", - "GYF", - "MES", - "HEX", - "PX2", - "2OP", - "UMQ", - "1PS", - "SIN", - "VX", - "C8E", - "ETF", - "GOL", - "CAC", - "O4B", - "MBO", - "9YU", - "PC8", - "OGA", - "PVO", - "CN6", - "PGR", - "DDR", - "AGA", - "33O", - "B3H", - "MPD", - "DTU", - "P03", - "CXS", - "QLB", - "KDO", - "3HR", - "DIO", - "THE", - "RG1", - "F09", - "HTG", - "SP5", - "BOX", - "CN3", - "L1P", - "DOX", - "MPO", - "TAM", - "1PG", - "543", - "7PE", - "FW5", - "PE5", - "TAR", - "LMT", - "DHJ", - "PX4", - "FJO", - "P25", - "P33", - "HT3", - "Y69", - "TRD", - "DMF", - "DTT", - "P4G", - "MRD", - "PGO", - "144", - "PGE", - "TCN", - "MYR", - "MAC", - "LMU", - "L3P", - "P22", - "TCE", - "BET", - "HTO", - "ETX", - "BAM", - "DTD", - "DAO", - "TRS", - "CE1", - "LUT", - "TOE", - "PEG", - "HP3", - "1PE", - "7PH", - "TLA", - "PE4", - "DKA", - "P2K", - "PA8", - "1EM", - "7I7", - "P6G", - "IPH", - "BE7", - "QGT", - "L4P", - "9JE", - "DMR", - "BDN", - "TMA", - "I6P", - "DD9", - "MC3", - "XPE", - "OP2", - "SOG", - "PG0", - "E4N", - "PD7", - "DET", - "NBN", - "PE7", - "CIT", - "HZA", - "N8E", - "BEN", - "32M", - "LI1", - "DR6", - "D12", - "P4C", - "LIN", - "BU1", - "C10", - "D22", - "CRC", - "2NV", - "CHT", - "CXE", - "XP4", - "PE8", - "DDQ", - "15P", - "L2P", - "PTD", - "148", - "EAP", - "12P", - "NHE", - "TBU", - "PIG", - "MGY", - "HSH", - "IHS", - "LAU", - "HAI", - "13P", - "PG5", - "DHB", - "FTT", - "3V3", - "SAR", - "ICI", - "3PG", - "PUT", - "LAC", - "SGM", - "NET", - "D1D", - "PG6", - "7PG", - "2JC", - "2DP", - "PQE", - "LMR", - "CPS", - "IOX", - "HSG", - "BXC", - "EPE", - "02U", - "MB3", - "L2C", - "DTV", - "BOG", - "NEX", - "PE3", - "PHQ", - "PE6", - "CE9", - "C14", - "CD4", - "SRT", - "GLV", - "BHG", - "I3C", - "DLA", - "ICT", - "TAU", - "RWB", - "LDA", - "PGF", - "7E8", - "HCA", - "QJE", - "7E9", - "BTB", - "SPZ", - "HED", - "PGQ", - "P1O", - "TEA", - "IMD", - "MP3", - "JDJ", - "HTH", - "V1J", - "6JZ", - "AUC", - "DEP", - 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"X3A", - "H7F", - "HHT", - "8ZZ", - "P78", - "63L", - "UCM", - "78L", - "YM4", - "GK3", - "L9S", - "SLS", - "63B", - "UGJ", - "2K0", - "Q9J", - "B4E", - "27Z", - "IKC", - "W3F", - "SJG", - "MPY", - "KSL", - "IPV", - "JIN", - "1J2", - "PKE", - "3EL", - "FAL", - "9K8", - "MMW", - "6QB", - "VRZ", - "CQ7", - "1Q3", - "B45", - "8M8", - "V7Y", - "I94", - "608", - "6R1", - "BYM", - "9VV", - "W4G", - "CQQ", - "859", - "9EO", - "1FM", - "7GG", - "GXH", - "UUB", - "RK8", - "E0S", - "0BZ", - "CFK", - "1SU", - "DYK", - "RKQ", - "8JC", - "5QM", - "FAP", - "D6W", - "PVT", - "39I", - "D23", - "H82", - "55J", - "7KX", - "HK5", - "3HT", - "W2K", - "BLZ", - "4US", - "0J8", - "IGS", - "FKL", - "62M", - "4YM", - "S5I", - "5U6", - "Y5Y", - "K8A", - "741", - "YPW", - "NZU", - "K7S", - "HB1", - "MJF", - "0NH", - "OSZ", - "HHL", - "M5J", - "GMQ", - "PY8", - "MLW", - "ZHY", - "H7L", - "GIK", - "X72", - "W3W", - "42K", - "1SW", - "JYM", - "TMU", - "L9L", - "5E1", - "LZ5", - "6FD", - "CWS", - "I74", - "KHQ", - "URW", - "TL0", - "5CP", - "UIM", - "F76", - "22K", - "G5K", - "IQB", - "RKH", - "HK3", - "LMR", - "3YR", - "8MN", - "V1G", - "ZXL", - "GSH", - "CKK", - "D5P", - "O1Z", - "6UI", - "MVE", - "SV8", - "Y27", - "XIY", - "K1E", - "GV0", - "64V", - "FPU", - "S1Z", - "OCG", - "N69", - "L8Y", - "H1K", - "AM9", - "0VU", - "5Q2", - "OWB", - "J72", - "KS1", - "LI9", - "UWP", - "VYP", - "OFI", - "2Q7", - "UMN", - "O98", - "X4G", - "085", - "J82", - "1B6", - "VSG", - "LGW", - "5W7", - "P2B", - "ZSO", - "03C", - "A1N", - "P2X", - "N7Q", - "QPP", - "630", - "774", - "PO6", - "U7E", - "3KC", - "F9Z", - "V84", - "N20", - "3K6", - "ML9", - "MIX", - "C70", - "5T1", - "MXE", - "3WJ", - "RQT", - "933", - "2SH", - "PGF", - "AN2", - "DB8", - "SCX", - "SQ9", - "HIZ", - "SO7", - "I39", - "LIC", - "6TS", - "325", - "KX0", - "LMM", - "EDD", - "7LI", - "4YV", - "0SV", - "JNO", - "CT6", - "G4J", - "FSE", - "R5S", - "MFR", - "O22", - "ZYV", - "FS7", - "84X", - "FLW", - "VYH", - "YK4", - "7GK", - "SC8", - "SLV", - "QNR", - "54E", - "18R", - "MTZ", - "UKI", - "8BY", - "24A", - "CQ0", - "76Q", - "YY6", - "1QJ", - "ICV", - "PKB", - "O1R", - "8AM", - "IIQ", - "KJQ", - "YM6", - "P5K", - "BDY", - "F8Y", - "2QU", - "4MG", - "1JV", - "B5T", - "O38", - "CJN", - "88A", - "MSQ", - "0KO", - "TVW", - "MYU", - "VK5", - "QUE", - "AM0", - "4EK", - "6K7", - "WAP", - "M54", - "4B7", - "274", - "3TA", - "A8Q", - "KHT", - "V25", - "0C7", - "071", - "SK8", - "MP7", - "5U5", - "E7N", - "LRS", - "M2Z", - "3RJ", - "PO5", - "15V", - "88C", - "B43", - "582", - "CQ6", - "6AF", - "L8D", - "AZ5", - "UOH", - "H6X", - "PXK", - "50R", - "IPW", - "FZL", - "79S", - "92D", - "5YS", - "LHZ", - "YW5", - "X2K", - "TKB", - "QWN", - "JYO", - "BX7", - "13J", - "V5E", - "6KD", - "X6D", - "685", - "19Z", - "N6U", - "A4W", - "WYF", - "SB6", - "3NW", - "4QV", - "E56", - "Q8W", - "L7I", - "HYM", - "N8S", - "YXT", - "404", - "84S", - "N66", - "RHW", - "68U", - "LI6", - "HYZ", - "05J", - "3JW", - "X9Y", - "N86", - "E8K", - "0B9", - "EU2", - "B49", - "M3Y", - "S7S", - "AK6", - "7MP", - "76P", - "L2G", - "6UH", - "MUH", - "SX7", - "6UG", - "9G5", - "R34", - "IDK", - "R49", - "LS2", - "6VL", - "4C9", - "5H7", - "92Q", - "AUT", - "DQO", - "Q6G", - "T4C", - "31S", - "Z04", - "26K", - "YSI", - "NSO", - "PFP", - "676", - "L9G", - "84U", - "E47", - "9NH", - "A7Q", - "62O", - "P4O", - "8MK", - "H2E", - "LOW", - "QGI", - "ZXC", - "QK0", - }, + "plinder.data.annotations.ligand_utils.BINDING_AFFINITY", + None, ) -@pytest.fixture(scope="session") -def system_1a3b(): - return "1a3b__1__1.B__1.D" - - -@pytest.fixture(scope="session") -def predicted_pose_1a3b(): - return test_asset_fp / "eval/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf" - - -@pytest.fixture(scope="session") -def predicted_named_pose_1a3b(): - return test_asset_fp / "eval/predicted_poses/1a3b__1__1.B__1.D/rank1_named.sdf" - - -@pytest.fixture(scope="session") -def system_1ai5(): - return "1ai5__1__1.A_1.B__1.D" - - -@pytest.fixture(scope="session") -def predicted_pose_1ai5(): - return test_asset_fp / "eval/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf" - - @pytest.fixture(autouse=True) def failfast(monkeypatch): monkeypatch.setattr("plinder.core.utils.io.sleep", lambda x: None) @@ -7022,13 +578,6 @@ def raise_for_status(self): monkeypatch.setattr("plinder.data.pipeline.io.requests.get", f) -@pytest.fixture(scope="session") -def pdb_atom_array(pdb_5a7w_hydrogen): - from plinder.core.structure import vendored - - return vendored.atom_array_from_pdb_file(pdb_5a7w_hydrogen) - - @pytest.fixture(scope="session") def cif_atom_array(cif_1qz5_unzipped): from plinder.core.structure import atoms @@ -7039,8 +588,3 @@ def cif_atom_array(cif_1qz5_unzipped): ) print(atom_array) return atom_array - - -@pytest.fixture(scope="session") -def split_plot_split_file(): - return test_asset_fp / "split_plot_split.parquet" diff --git a/tests/core/test_atoms.py b/tests/core/test_atoms.py index eef26c3f8..e2c5bce42 100644 --- a/tests/core/test_atoms.py +++ b/tests/core/test_atoms.py @@ -1,69 +1,94 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +from zipfile import ZipFile + import biotite.structure as struc import numpy as np import pytest -from biotite.structure.atoms import AtomArray -from plinder.core.index.system import PlinderSystem -from plinder.core.structure import vendored as atoms -from plinder.core.structure.atoms import ( - atom_array_from_cif_file, -) -from plinder.core.structure.models import BackboneDefinition -from plinder.core.structure.smallmols_utils import ( - generate_input_conformer, - params_removeHs, -) +from biotite.structure.atoms import AtomArray, AtomArrayStack from rdkit import Chem +from plinder.core.structure import atoms +from plinder.core.structure.smallmols_utils import generate_input_conformer +from plinder.core.structure.structure import Structure + -def test_pdb_loader(pdb_5a7w_hydrogen): - arr = atoms.atom_array_from_pdb_file(pdb_5a7w_hydrogen) +def test_cif_loader(cif_1qz5_unzipped): + arr = atoms.atom_array_from_cif_file(cif_1qz5_unzipped, use_author_fields=False) assert isinstance(arr, AtomArray) - assert arr.shape == (5623,) + assert arr.shape == (3256,) + assert sorted(set(arr.chain_id)) == ["A", "B", "C", "D", "E"] -def test_atom_masks(cif_atom_array): - print(cif_atom_array) +def test_apply_mask(cif_atom_array): arr = cif_atom_array.copy() - mask = atoms.backbone_mask(arr, BackboneDefinition("dockq")) - assert mask.sum() == 1794 + mask = arr.atom_name == "CA" - assert mask.shape == (3256,) - assert set(arr[mask].atom_name) == set(atoms.DOCKQ_BACKBONE_ATOMS) + assert mask.sum() == 360 + assert atoms.apply_mask(arr, mask).shape == (360,) + stacked = atoms.apply_mask(struc.stack([arr, arr]), mask) + assert isinstance(stacked, AtomArrayStack) + assert stacked.shape == (2, 360) + with pytest.raises(TypeError, match="AtomArray or AtomArrayStack"): + atoms.apply_mask(mask, mask) - assert atoms.apply_mask(arr, mask).shape == arr[mask].shape - assert set(atoms.filter_atoms(arr, calpha_only=True).atom_name) == {"CA"} +def test_resn2seq(): + # MSE keeps its methionine letter; SEC and PYL fall back to C and K because + # biotite's protein alphabet lacks U and O; non-residues become X. + names = ["ALA", "MSE", "SEC", "PYL", "HOH", "GLY", "UNK"] + assert atoms.resn2seq(names) == "AMCKXGX" + assert atoms.resn2seq([]) == "" -@pytest.mark.parametrize( - "backbone_only, calpha_only, expected_mask", - [ - (True, True, 1794), - (True, False, 1794), - (False, True, 360), - ], -) -def test_get_backbone_atom_masks( - backbone_only, calpha_only, expected_mask, cif_atom_array -): - arr = cif_atom_array.copy() - arr_mask, stack_mask = atoms.get_backbone_atom_masks( - arr, struc.stack([arr]), backbone_only=backbone_only, calpha_only=calpha_only + +def test_align_sequences_maps_matched_residues_only(): + # Two-residue deletion in the subject: the reference numbering skips 4-5. + assert atoms.align_sequences("ACDEFGHIK", "ACDGHIK") == ( + "ACDGHIK", + "ACDGHIK", + [1, 2, 3, 6, 7, 8, 9], + [1, 2, 3, 4, 5, 6, 7], + ) + # A substitution stays aligned and keeps both numberings. + assert atoms.align_sequences("ACDEFGHIK", "ACDQFGHIK") == ( + "ACDEFGHIK", + "ACDQFGHIK", + list(range(1, 10)), + list(range(1, 10)), ) - assert arr_mask.shape[0] == 3256 - assert arr_mask.shape == stack_mask.shape - assert arr_mask.sum() == stack_mask.sum() == expected_mask + # Unknown residues are aligned but never reported as matched. + assert atoms.align_sequences("ACDEF", "ACXEF") == ( + "ACEF", + "ACEF", + [1, 2, 4, 5], + [1, 2, 4, 5], + ) + # Caller-provided numbering is passed through. + assert atoms.align_sequences("AC", "AC", [7, 8], [30, 31]) == ( + "AC", + "AC", + [7, 8], + [30, 31], + ) + +def test_residue_index_mapping_mask(cif_atom_array): + chain_a = cif_atom_array[cif_atom_array.chain_id == "A"] + resolved = atoms.resn2seq(struc.get_residues(chain_a)[1]) + assert len(resolved) == 359 -def test_resn2seq(cif_atom_array): - assert atoms.resn2seq(cif_atom_array.res_name[0:5]) == "TTTTT" - structure, numbering, resn = atoms._get_structure_and_res_info(cif_atom_array) - assert isinstance(structure, AtomArray) - assert set(numbering) == set(cif_atom_array.res_id) - assert atoms.resn2seq(resn[0:2]) == "TT" + # A reference with one extra tryptophan: only that position is unresolved. + reference = resolved[:10] + "W" + resolved[10:] + mask = atoms.get_residue_index_mapping_mask({"A": reference}, cif_atom_array)["A"] + assert mask.shape == (360,) + assert np.flatnonzero(mask == 0).tolist() == [10] + + # A reference that starts five residues in is fully resolved. + mask = atoms.get_residue_index_mapping_mask({"A": resolved[5:]}, cif_atom_array) + assert mask["A"].shape == (354,) + assert mask["A"].all() def test_default_sequence_alignment(): @@ -73,61 +98,36 @@ def test_default_sequence_alignment(): [1, 2, 3, 4], [1, 2, 3, 4], ) - assert atoms.get_seq_identity("ACDE", "ACDE") == pytest.approx(1.0) - - -def test_get_seq_alignments(read_plinder_mount): - pdb = PlinderSystem(system_id="19hc__1__1.A_1.B__1.K_1.M_1.N").receptor_pdb - a = atoms.atom_array_from_pdb_file(pdb) - b = atoms.atom_array_from_pdb_file(pdb) - a_numbering, a_resn = struc.get_residues(a) - b_numbering, b_resn = struc.get_residues(b) - a_seq = atoms.resn2seq(a_resn).strip("X") - b_seq = atoms.resn2seq(b_resn).strip("X") - ident = atoms.get_seq_identity(a_seq, b_seq) - assert isinstance(ident, float) - assert ident == pytest.approx(1.0) - - alns = atoms.get_seq_alignments(a_seq, b_seq) - mismatches, matches = atoms.calc_num_mismatches(alns) - assert mismatches == 0 - assert matches == len(a_seq) - - a_seq_aln, b_seq_aln, a_numbering, b_numbering = atoms.align_sequences(a_seq, b_seq) - assert a_seq_aln == b_seq_aln == a_seq == b_seq - assert a_numbering == list(range(1, len(a_seq) + 1)) - assert b_numbering == list(range(1, len(b_seq) + 1)) - - -def test_buried_sasa(read_plinder_mount): - pdb = PlinderSystem(system_id="19hc__1__1.A_1.B__1.K_1.M_1.N").receptor_pdb - arr = atoms.atom_array_from_pdb_file(pdb) - a = arr[arr.chain_id == "A"] - b = arr[arr.chain_id == "B"] - dsasa = atoms.get_buried_sasa(a, b) - assert isinstance(dsasa, int) - assert dsasa == 2520 - - -def test_atom_array_from_cif_file(cif_1qz5_unzipped): - arr = atom_array_from_cif_file(cif_1qz5_unzipped) - assert isinstance(arr, AtomArray) -def test_params_removeHs(): +def test_write_cif_roundtrip(cif_atom_array, tmp_path): + chain_a = cif_atom_array[cif_atom_array.chain_id == "A"] + output = tmp_path / "nested" / "chain_a.cif" + + atoms.write_cif(chain_a, output) + reread = atoms.atom_array_from_cif_file(output, use_author_fields=False) + + assert output.read_text().startswith("data_chain_a") + assert reread.shape == chain_a.shape + assert reread.res_name.tolist() == chain_a.res_name.tolist() + with pytest.raises(ValueError, match="must end in .cif"): + atoms.write_cif(chain_a, tmp_path / "chain_a.pdb") + + +def test_remove_all_hs(): # explicit bond stereo - from PDB: 5j1x mol = Chem.MolFromSmiles("[H]/N=C(/N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O") - mol = params_removeHs(mol) + mol = Chem.RemoveAllHs(mol, sanitize=False) assert mol.GetNumAtoms() == mol.GetNumHeavyAtoms() # hydrogen isotopes - from PDB: 1tuj mol2 = Chem.MolFromSmiles("[2H]C([2H])(C(=O)[O-])C([2H])([2H])[Si](C)(C)C") - mol2 = params_removeHs(mol2) + mol2 = Chem.RemoveAllHs(mol2, sanitize=False) assert mol2.GetNumAtoms() == mol2.GetNumHeavyAtoms() # more strange explicit Hs mol3 = Chem.MolFromSmiles( "[H]/N=C(\\N)c1ccc(O)c(C=NCCN=Cc2cc(/C(N)=N\\[H])ccc2O)c1" ) - mol3 = params_removeHs(mol3) + mol3 = Chem.RemoveAllHs(mol3, sanitize=False) assert mol3.GetNumAtoms() == mol3.GetNumHeavyAtoms() @@ -153,9 +153,33 @@ def test_generate_input_conformer_hard(): assert sum(abs(mol.GetConformer().GetPositions()[:, 2])) != 0 -def test_structure_with_symmetry_in_ligand(read_plinder_mount): +def structure_from_fixture_archive( + read_plinder_mount, tmp_path, archive_code, system_id, ligand_smiles +): + with ZipFile(read_plinder_mount / "systems" / f"{archive_code}.zip") as archive: + receptor = archive.extract(f"{system_id}/receptor.cif", tmp_path) + ligand = archive.extract( + f"{system_id}/ligand_files/{system_id.split('__')[-1]}.sdf", + tmp_path, + ) + ligand_id = system_id.split("__")[-1] + return Structure( + id=system_id, + protein_path=receptor, + ligand_sdfs={ligand_id: ligand}, + ligand_smiles={ligand_id: ligand_smiles}, + ) + + +def test_structure_with_symmetry_in_ligand(read_plinder_mount, tmp_path): # structure with symmetry in ligand - holo_struct = PlinderSystem(system_id="4v2y__1__1.A__1.E").holo_structure + holo_struct = structure_from_fixture_archive( + read_plinder_mount, + tmp_path, + "v2", + "4v2y__1__1.A__1.E", + "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1", + ) tag = holo_struct.ligand_chain_ordered[0] holo_struct.input_ligand_templates[tag] holo_struct.ligand_template2resolved_atom_order_stacks[tag] @@ -167,9 +191,16 @@ def test_structure_with_symmetry_in_ligand(read_plinder_mount): ) -def test_structure_partially_resolved_ligand(read_plinder_mount): +def test_structure_partially_resolved_ligand(read_plinder_mount, tmp_path): # structure with partially resolved ligand that can be matched piecewise - holo_struct = PlinderSystem(system_id="1ngx__1__1.A_1.B__1.E").holo_structure + holo_struct = structure_from_fixture_archive( + read_plinder_mount, + tmp_path, + "ng", + "1ngx__1__1.A_1.B__1.E", + "COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)COC(C)CO[C@@H](C)CO[C@@H](C)" + "CO[C@H](C)CO[C@H](C)COC[C@H](C)N", + ) tag = holo_struct.ligand_chain_ordered[0] holo_struct.input_ligand_templates[tag] holo_struct.ligand_template2resolved_atom_order_stacks[tag] diff --git a/tests/core/test_ccd_template.py b/tests/core/test_ccd_template.py new file mode 100644 index 000000000..ee555a4ba --- /dev/null +++ b/tests/core/test_ccd_template.py @@ -0,0 +1,198 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import biotite.structure as struc +import numpy as np + +from plinder.core.structure.atoms import atom_array_from_cif_file +from plinder.core.structure.ccd_template import ( + UNRESOLVED_ANNOTATION, + add_missing_atoms, + ccd_component_template, +) +from plinder.core.structure.structure import Structure + +CIF_6M92 = "xx/pdb_00006m92/pdb_00006m92_xyz-enrich.cif.gz" + + +def _lysine_30(atoms): + return atoms[(atoms.chain_id == "A") & (atoms.res_id == 30)] + + +def test_add_missing_atoms_completes_side_chains_with_nan_and_mask(test_dir): + atoms = atom_array_from_cif_file(test_dir / CIF_6M92, use_author_fields=False) + atoms = atoms[atoms.res_name != "HOH"] + before = _lysine_30(atoms) + assert before.atom_name.tolist() == ["N", "CA", "C", "O", "CB"] + + completed = add_missing_atoms(atoms) + + after = _lysine_30(completed) + assert after.atom_name.tolist() == [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD", + "CE", + "NZ", + ] + assert after.element.tolist()[5:] == ["C", "C", "C", "N"] + assert np.isnan(after.coord[5:]).all() and not np.isnan(after.coord[:5]).any() + assert ( + after.get_annotation(UNRESOLVED_ANNOTATION).tolist() == [False] * 5 + [True] * 4 + ) + assert after.res_name.tolist() == ["LYS"] * 9 and set(after.chain_id) == {"A"} + + # deposited atoms are untouched, in order, and residues stay contiguous + mask = completed.get_annotation(UNRESOLVED_ANNOTATION) + kept = completed[~mask] + assert kept.atom_name.tolist() == atoms.atom_name.tolist() + np.testing.assert_array_equal(kept.coord, atoms.coord) + assert struc.get_residue_count(completed) == struc.get_residue_count(atoms) + # leaving atoms (OXT) and hydrogens are never added + added = completed[mask] + assert ( + "OXT" not in set(added.atom_name) + and not np.isin(added.element, ["H", "D"]).any() + ) + # the input is not modified + assert UNRESOLVED_ANNOTATION not in atoms.get_annotation_categories() + + +def test_add_missing_atoms_extends_bonds_and_remaps_existing_ones(test_dir): + atoms = atom_array_from_cif_file(test_dir / CIF_6M92, use_author_fields=False) + atoms = atoms[atoms.res_name != "HOH"] + assert atoms.bonds is not None + + completed = add_missing_atoms(atoms) + + assert completed.bonds is not None + mask = completed.get_annotation(UNRESOLVED_ANNOTATION) + # every deposited bond survives, as a bond between the same two atoms + old_pairs = { + ( + atoms.chain_id[i], + atoms.res_id[i], + atoms.atom_name[i], + atoms.chain_id[j], + atoms.res_id[j], + atoms.atom_name[j], + ) + for i, j, _ in atoms.bonds.as_array() + } + new_pairs = { + ( + completed.chain_id[i], + completed.res_id[i], + completed.atom_name[i], + completed.chain_id[j], + completed.res_id[j], + completed.atom_name[j], + ) + for i, j, _ in completed.bonds.as_array() + } + assert old_pairs <= new_pairs + # the completed lysine side chain is chained CB-CG-CD-CE-NZ + lysine = _lysine_30(completed) + names = lysine.atom_name.tolist() + bonded = {frozenset((names[i], names[j])) for i, j, _ in lysine.bonds.as_array()} + assert { + frozenset(p) for p in [("CB", "CG"), ("CG", "CD"), ("CD", "CE"), ("CE", "NZ")] + } <= bonded + assert mask.sum() > 0 + + +def test_add_missing_atoms_is_conservative(): + atoms = struc.AtomArray(6) + atoms.coord = np.zeros((6, 3)) + atoms.chain_id = np.array(["A"] * 6) + atoms.res_id = np.array([1, 1, 1, 2, 2, 2]) + atoms.res_name = np.array(["ALA"] * 3 + ["NOTACCD"] * 3) + atoms.atom_name = np.array( + [ + "N", + "CA", + "CX", + "C1", + "C2", + "C3", + ] + ) # CX is not an ALA atom + atoms.element = np.array(["N", "C", "C", "C", "C", "C"]) + atoms.hetero = np.array([False] * 3 + [True] * 3) + + completed = add_missing_atoms(atoms) + + # off-template naming and unknown components are left exactly as they were + assert completed.array_length() == 6 + assert not completed.get_annotation(UNRESOLVED_ANNOTATION).any() + assert ccd_component_template("NOTACCD") is None + template = ccd_component_template("ALA") + assert ( + template.heavy == ("N", "CA", "C", "O", "CB", "OXT") + and "OXT" in template.leaving + ) + + +def test_completed_atoms_match_the_wwpdb_unobserved_records(test_dir): + from plinder.data.annotations.cif_utils import _iter_category_rows, read_mmcif_file + + block = list(read_mmcif_file(test_dir / CIF_6M92).values())[0] + recorded = { + (row["label_asym_id"], int(row["label_seq_id"]), row["label_atom_id"]) + for row in _iter_category_rows( + block, + "pdbx_unobs_or_zero_occ_atoms", + [ + "polymer_flag", + "occupancy_flag", + "label_asym_id", + "label_seq_id", + "label_atom_id", + ], + ) + if row["polymer_flag"] == "Y" and row["occupancy_flag"] == "1" + } + assert len(recorded) == 136 + + from plinder.data.annotations.cif_utils import get_label_asym_sequences + + sequences = get_label_asym_sequences(block) + structure = Structure( + id="6m92", + protein_path=test_dir / CIF_6M92, + protein_sequence=sequences, + complete_missing_atoms=True, + ) + atoms = structure.protein_atom_array + mask = atoms.get_annotation(UNRESOLVED_ANNOTATION) + completed = { + (str(c), int(r), str(n)) + for c, r, n in zip( + atoms.chain_id[mask], atoms.res_id[mask], atoms.atom_name[mask] + ) + } + + # two independent sources agree: wwPDB's records and the CCD-template diff + assert completed == recorded + per_chain = structure.protein_unresolved_atom_mask + assert [int(m.sum()) for m in per_chain] == [ + len([r for r in recorded if r[0] == chain]) + for chain in structure.protein_chain_ordered + ] + assert all(len(m) == len(c) for m, c in zip(per_chain, structure.protein_coords)) + assert all( + coordinates.dtype == atoms.coord.dtype + for coordinates in structure.protein_coords + structure.protein_calpha_coords + ) + default = Structure( + id="6m92", protein_path=test_dir / CIF_6M92, protein_sequence=sequences + ) + assert not any(m.any() for m in default.protein_unresolved_atom_mask) + assert default.protein_atom_array.array_length() == atoms.array_length() - len( + recorded + ) diff --git a/tests/core/test_core_config.py b/tests/core/test_core_config.py index 9c493080e..95b046de0 100644 --- a/tests/core/test_core_config.py +++ b/tests/core/test_core_config.py @@ -14,6 +14,35 @@ def test_get_config(): assert cfg == {"data": asdict(ocfg), "context": asdict(ccfg)} +def test_release_identifier_sets_local_and_remote_roots(monkeypatch): + monkeypatch.delenv("PLINDER_MIRROR_URL", raising=False) + cfg = config.DataConfig( + plinder_release="2026-07", + plinder_release_number="1", + plinder_mount="/cache", + plinder_bucket="plinder", + ) + + assert cfg.plinder_dir == "/cache/plinder/2026-07/1" + assert cfg.plinder_remote == "https://cameo3d.org/plinder/PLINDER-2026-07/1" + + +def test_default_release_uses_cameo_without_environment_overrides(monkeypatch): + for key in ["PLINDER_RELEASE", "PLINDER_RELEASE_NUMBER", "PLINDER_MIRROR_URL"]: + monkeypatch.delenv(key, raising=False) + cfg = config.DataConfig(plinder_mount="/cache") + + assert cfg.plinder_dir == "/cache/plinder/2026-09" + assert cfg.plinder_remote == "https://cameo3d.org/plinder/PLINDER-2026-09" + + +def test_mirror_override_uses_the_file_server_layout(monkeypatch): + monkeypatch.setenv("PLINDER_MIRROR_URL", "https://mirror.example/datasets/") + cfg = config.DataConfig(plinder_release="2026-09", plinder_release_number="") + + assert cfg.plinder_remote == "https://mirror.example/datasets/PLINDER-2026-09" + + def test_get_config_passed(): cfg = config.get_config( config_args=[], config={"data": {"plinder_release": "test"}}, cached=False diff --git a/tests/core/test_core_scores.py b/tests/core/test_core_scores.py index 13698dc6e..f960dc06b 100644 --- a/tests/core/test_core_scores.py +++ b/tests/core/test_core_scores.py @@ -1,15 +1,161 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import pandas as pd import pytest -from plinder.core import scores -from plinder.core.scores.protein import multi_query_protein_similarity +from plinder.core import PlinderRelease, query_table, scores +from plinder.core.scores import ligand as ligand_module -def test_query_index(read_plinder_mount): - df = scores.query_index(columns=["system_id"], splits=["*"]) + +def test_custom_scoring_public_api(): + assert callable(scores.score_custom_cif_files) + assert callable(scores.score_custom_sequence_file) + assert scores.CustomProteinSearchConfig().max_seqs == 10_000 + + +@pytest.fixture +def similarity_release(tmp_path): + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "B"], + "chain_auth_id": ["A", "B"], + "selected_residue_numbers": [[10, 20, 30], [5, 6, 7, 8]], + "selected_residue_indices": [[0, 1, 2], [0, 1, 2, 3]], + } + ).to_parquet(index / "alignment_chain_lookup.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def", "2def"], + "chain_asym_id": ["A", "A", "B", "B"], + "residue_label_seq_id": [10, 20, 6, 8], + } + ).to_parquet(index / "ligand_pocket_residues.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "interface_chain_1": ["1.A", "1.B"], + "interface_chain_1_residue_numbers": [[20, 30], [8]], + "interface_chain_2": ["1.C", "1.D"], + "interface_chain_2_residue_numbers": [[40], [9]], + } + ).to_parquet(index / "interface_annotation_table.parquet", index=False) + exports = tmp_path / "exports" + exports.mkdir() + pd.DataFrame( + { + "query_system": ["query", "query"], + "query_ligand_id": ["query__1.A", "query__1.B"], + "target_system": ["target", "other"], + "target_ligand_id": ["target__1.X", "other__1.Y"], + "pocket_qcov": [90, 40], + "pocket_fident_qcov": [80, 20], + "pli_qcov": [70, 10], + "sucos_shape": [60, 30], + } + ).to_parquet(exports / "ligand_similarity_scores.parquet", index=False) + pd.DataFrame( + { + "query_system": ["query_interface", "query_interface"], + "target_system": ["target_interface", "other_interface"], + "iface1_qcov": [0.9, 0.4], + "iface2_qcov": [0.8, 0.3], + "similarity": [80, 30], + } + ).to_parquet(exports / "interface_similarity_scores.parquet", index=False) + pd.DataFrame( + { + "query_half_interface_id": ["query_interface::side=1"], + "target_half_interface_id": ["target_interface::side=2"], + "similarity": [75], + } + ).to_parquet(exports / "interface_half_similarity_scores.parquet", index=False) + protein_scores = exports / "protein_similarity_scores/alignment_type=foldseek" + protein_scores.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["B"], + "source": ["foldseek"], + "qcov": pd.Series([90], dtype="uint8"), + "tcov": pd.Series([85], dtype="uint8"), + "fident": pd.Series([70], dtype="uint8"), + "seqsim": pd.Series([75], dtype="uint8"), + "lddt": pd.Series([80], dtype="uint8"), + } + ).to_parquet(protein_scores / "shard=ab.parquet", index=False) + monomer_scores = exports / "monomer_similarity_scores/alignment_type=mmseqs" + monomer_scores.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["3ghi"], + "target_entry": ["1abc"], + "query_chain_mapped": ["C"], + "target_chain_mapped": ["A"], + "source": ["mmseqs"], + "qcov": pd.Series([95], dtype="uint8"), + "tcov": pd.Series([75], dtype="uint8"), + "fident": pd.Series([65], dtype="uint8"), + "seqsim": pd.Series([72], dtype="uint8"), + "lddt": pd.Series([pd.NA], dtype="UInt8"), + } + ).to_parquet(monomer_scores / "part-0.parquet", index=False) + alignment_shard = ( + tmp_path / "alignments/search_db=holo/alignment_type=mmseqs/shard=ab.parquet" + ) + alignment_shard.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["B"], + "query_selected_residue_positions": [[1, 2, 3]], + "target_selected_residue_positions": [[2, 0, 4]], + "selected_residue_identity_bits": [b"\x05"], + } + ).to_parquet(alignment_shard, index=False) + cigar_shard = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=ab.parquet" + ) + cigar_shard.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["B"], + "source": ["mmseqs"], + "query_start": [3], + "target_start": [5], + "cigar": ["2M1I1D1M"], + } + ).to_parquet(cigar_shard, index=False) + ligand_scores = tmp_path / "ligand_scores" + ligand_scores.mkdir() + pd.DataFrame( + { + "query_ligand_id": [29, 51], + "target_ligand_id": [49918, 36689], + "tanimoto_similarity_ecfp4_1024": [95.0, 75.0], + } + ).to_parquet(ligand_scores / "scores.parquet", index=False) + return PlinderRelease(tmp_path) + + +@pytest.mark.usefixtures("read_plinder_mount") +def test_query_annotation_table(): + df = query_table("annotation", columns=["system_id"]) assert len(df.index) == 57 + assert "split" not in df.columns +@pytest.mark.usefixtures("read_plinder_mount") @pytest.mark.parametrize( "system_id, correct_release_date", [ @@ -18,118 +164,382 @@ def test_query_index(read_plinder_mount): ], ) def test_entry_release_date(system_id, correct_release_date): - df = scores.query_index( - splits=["*"], + df = query_table( + "annotation", columns=["entry_release_date"], filters=[("system_id", "==", system_id)], ) assert df.iloc[0].entry_release_date == correct_release_date -def test_query_protein_similarity(read_plinder_mount): - df = scores.query_protein_similarity( - search_db="holo", - filters=[ - ("metric", "==", "pocket_lddt"), - ("similarity", ">=", 90), - ], +def test_query_ligand_similarity_reads_complete_export(similarity_release): + result = scores.query_ligand_similarity( + columns=["target_system", "pocket_qcov", "pli_qcov", "sucos_shape"], + filters=[("query_system", "==", "query"), ("pocket_qcov", ">=", 80)], + release=similarity_release, ) - assert df is not None - assert len(df.index) + + assert result.to_dict("records") == [ + { + "target_system": "target", + "pocket_qcov": 90, + "pli_qcov": 70, + "sucos_shape": 60, + } + ] -def test_query_protein_similarity_empty(read_plinder_mount): - with pytest.raises(ValueError): - scores.query_protein_similarity( +def test_query_protein_similarity_reads_integer_scores(similarity_release): + result = scores.query_protein_similarity( + columns=["target_entry", "fident", "seqsim", "lddt"], + filters=[("query_entry", "==", "1abc")], + release=similarity_release, + ) + + assert result.to_dict("records") == [ + {"target_entry": "2def", "fident": 70, "seqsim": 75, "lddt": 80} + ] + + +def test_query_protein_similarity_can_include_monomer_pairs(similarity_release): + result = scores.query_protein_similarity( + columns=["query_entry", "target_entry", "fident"], + filters=[("target_entry", "==", "1abc")], + release=similarity_release, + include_monomers=True, + ) + + assert result.to_dict("records") == [ + {"query_entry": "3ghi", "target_entry": "1abc", "fident": 65} + ] + + +@pytest.mark.parametrize( + ("kind", "expected"), + [ + ( + "pocket", + { + "overlapping_residues": 1, + "identical_overlapping_residues": 1, + "query_total_residues": 2, + "target_total_residues": 2, + "query_overlap_fraction": pytest.approx(1 / 2), + "target_overlap_fraction": pytest.approx(1 / 2), + }, + ), + ( + "interface", + { + "overlapping_residues": 1, + "identical_overlapping_residues": 1, + "query_total_residues": 2, + "target_total_residues": 1, + "query_overlap_fraction": pytest.approx(1 / 2), + "target_overlap_fraction": pytest.approx(1.0), + }, + ), + ], +) +def test_query_chain_overlap_counts_selected_residues( + similarity_release, kind, expected +): + # Selected residues 10 and 30 align to 6 and 8; residue 20 is in a gap. + pd.DataFrame( + [ + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "B", + "source": "mmseqs", + "query_start": 10, + "target_start": 6, + "cigar": "1M19I1D1M", + "selected_residue_identity_bits": b"\x03", + } + ] + ).to_parquet( + similarity_release.path( + "alignment_cigar_shard", search_db="holo", - filters=[], - ) + alignment_type="mmseqs", + shard="ab", + ), + index=False, + ) + result = scores.query_chain_overlap( + "1abc", + "A", + "2def", + "B", + kind=kind, + source="mmseqs", + release=similarity_release, + ) + assert result.to_dict("records") == [ + { + "query_entry": "1abc", + "query_chain": "A", + "target_entry": "2def", + "target_chain": "B", + "source": "mmseqs", + "kind": kind, + **expected, + } + ] -def test_query_protein_similarity_removes_search_db(read_plinder_mount): - df = scores.query_protein_similarity( - search_db="holo", - filters=[ - ("search_db", "==", "holo"), - ("metric", "==", "pocket_lddt"), - ("similarity", ">=", 90), - ], + +@pytest.mark.parametrize( + ("source", "query_column", "target_column", "expected_query", "expected_target"), + [ + ( + "mmseqs", + "query_seqres_position", + "target_seqres_position", + [3, 4, 5, None, 6], + [5, 6, None, 7, 8], + ), + ( + "foldseek", + "query_coordinate_index", + "target_coordinate_index", + [2, 3, 4, None, 5], + [4, 5, None, 6, 7], + ), + ], +) +def test_expand_alignment_cigar_uses_backend_coordinate_space( + source, query_column, target_column, expected_query, expected_target +): + result = scores.expand_alignment_cigar( + "2M1I1D1M", + query_start=3, + target_start=5, + source=source, ) - assert df is not None - assert len(df.index) + assert result["operation"].tolist() == ["M", "M", "I", "D", "M"] + query_values = ( + result[query_column].astype(object).where(result[query_column].notna(), None) + ) + target_values = ( + result[target_column].astype(object).where(result[target_column].notna(), None) + ) + assert query_values.tolist() == expected_query + assert target_values.tolist() == expected_target -def test_query_protein_similarity_raises(read_plinder_mount): - with pytest.raises(ValueError): - scores.query_protein_similarity( - search_db="test", - filters=[ - ("search_db", "==", "holo"), - ("metric", "==", "pocket_lddt"), - ("similarity", ">=", 90), - ], - ) +def test_map_chain_alignment_reads_optional_cigar_shard(similarity_release): + result = scores.map_chain_alignment( + "1abc", + "A", + "2def", + "B", + source="mmseqs", + include_gaps=False, + release=similarity_release, + ) + + assert result[ + ["query_seqres_position", "target_seqres_position"] + ].values.tolist() == [[3, 5], [4, 6], [6, 8]] -def test_query_protein_cross_similarity(read_plinder_mount): - df = scores.cross_protein_similarity( - query_systems=["8t49__1__1.G__1.AB", "6cex__1__1.D__1.M"], - target_systems=["4r2g__3__1.P__1.AB", "4ln4__1__1.F__1.U"], - metric="pocket_lddt", + +@pytest.mark.parametrize("source", ["foldseek", "mmseqs"]) +def test_cigar_sparse_decoders_agree(similarity_release, source): + import duckdb + + from plinder.core.scores.mapping import ( + cigar_alignment_sql, + decode_cigar_residue_positions, ) - assert len(df.index) + path = similarity_release.path( + "alignment_cigar_shard", search_db="holo", alignment_type="mmseqs", shard="ab" + ) + frame = pd.read_parquet(path) + frame["source"] = source + frame["query_start"] = 1 if source == "foldseek" else 10 + frame["target_start"] = 1 if source == "foldseek" else 5 + frame["cigar"] = "2M1I1D1M" + frame.to_parquet(path, index=False) + lookup = similarity_release.path("alignment_chain_lookup") + decoded = decode_cigar_residue_positions(frame, chain_lookup=lookup) + con = duckdb.connect() + sql = con.execute(cigar_alignment_sql(path, lookup)).fetchdf() + con.close() + for column in [ + "query_selected_residue_positions", + "target_selected_residue_positions", + ]: + assert sql.iloc[0][column].tolist() == decoded.iloc[0][column] -def test_query_ligand_similarity(read_plinder_mount): - df = scores.query_ligand_similarity( + +def test_query_interface_similarity_reads_complete_export(similarity_release): + result = scores.query_interface_similarity( + columns=["target_system", "iface1_qcov", "iface2_qcov", "similarity"], filters=[ - ("query_ligand_id", "<", "100"), - ] + ("query_system", "==", "query_interface"), + ("similarity", ">=", 70), + ], + release=similarity_release, ) - assert df is not None - assert len(df.index) - -def test_query_ligand_similarity_empty(read_plinder_mount): - with pytest.raises(ValueError): - scores.query_ligand_similarity(filters=[]) + assert result.to_dict("records") == [ + { + "target_system": "target_interface", + "iface1_qcov": pytest.approx(0.9), + "iface2_qcov": pytest.approx(0.8), + "similarity": 80, + } + ] -def test_query_ligand_cross_similarity(read_plinder_mount): - df = scores.cross_ligand_similarity( - query_ligands=[29, 51], target_ligands=[49918, 36689] +def test_query_half_interface_similarity_reads_complete_export(similarity_release): + result = scores.query_half_interface_similarity( + filters=[("query_half_interface_id", "==", "query_interface::side=1")], + release=similarity_release, ) - assert len(df.index) + assert result.to_dict("records") == [ + { + "query_half_interface_id": "query_interface::side=1", + "target_half_interface_id": "target_interface::side=2", + "similarity": 75, + } + ] -def test_query_links(read_plinder_mount): - system_id = "4dd7__1__1.A__1.B" - df = scores.query_links(filters=[("reference_system_id", "==", system_id)]) - assert len(df.index) + +@pytest.mark.parametrize( + "query", + [ + scores.query_protein_similarity, + scores.query_ligand_similarity, + scores.query_interface_similarity, + scores.query_half_interface_similarity, + ], +) +def test_complete_similarity_queries_require_filters(query, similarity_release): + with pytest.raises(ValueError, match="at least one score filter"): + query(filters=[], release=similarity_release) -def test_query_links_columns(read_plinder_mount): - system_id = "4dd7__1__1.A__1.B" - df = scores.query_links( - columns=["reference_system_id"], - filters=[("reference_system_id", "==", system_id)], +def test_query_ligand_chemical_similarity(similarity_release): + result = scores.query_ligand_chemical_similarity( + filters=[("query_ligand_id", "==", 29)], + release=similarity_release, ) - assert len(df.index) - assert "reference_system_id" in df.columns - assert "kind" in df.columns + assert result["tanimoto_similarity_ecfp4_1024"].tolist() == [95.0] + + +def test_cross_ligand_chemical_similarity(similarity_release, monkeypatch): + monkeypatch.setattr( + ligand_module, + "_map_cross_chemical_similarity", + lambda frame, _target_ligands, _metric, _release: frame, + ) + result = scores.cross_ligand_chemical_similarity( + query_ligands=["29", "51"], + target_ligands=["49918", "36689"], + release=similarity_release, + ) + + assert len(result.index) == 2 + + +def test_cross_ligand_chemical_similarity_rejects_non_numeric_ids( + similarity_release, +): + with pytest.raises(ValueError, match="ligand IDs must be integers"): + scores.cross_ligand_chemical_similarity( + query_ligands=["not-an-id"], + target_ligands=["49918"], + release=similarity_release, + ) + + +@pytest.mark.parametrize( + ("query_ligands", "target_ligands"), + [("29", ["49918"]), (["29"], "49918")], +) +def test_cross_ligand_chemical_similarity_rejects_scalar_strings( + query_ligands, + target_ligands, +): + with pytest.raises(TypeError, match="must be provided as a collection"): + scores.cross_ligand_chemical_similarity( + query_ligands=query_ligands, + target_ligands=target_ligands, + ) + + +def test_cross_ligand_chemical_similarity_maps_nodes_through_annotation( + monkeypatch, +): + calls = [] + + def fake_query_table(table_name, *, columns, filters, release): + calls.append((table_name, columns, filters, release)) + return pd.DataFrame( + { + "system_id": ["1aaa__1__1.A__1.X", "2bbb__1__1.B__1.Y"], + "ligand_smiles_id": [0, 0], + } + ) -def test_multi_query_protein_similarity(read_plinder_mount): - system_id = "8t49__1__1.G__1.AB" - filter_criteria: dict[str, int] = { - "protein_fident_qcov_weighted_sum": 0, - "pocket_lddt": 90, + release = PlinderRelease() + monkeypatch.setattr(ligand_module, "query_table", fake_query_table) + result = ligand_module._map_cross_chemical_similarity( + pd.DataFrame( + { + "query_ligand_id": [0], + "target_ligand_id": [1], + "tanimoto_similarity_ecfp4_1024": [95.0], + } + ), + target_ligands={1}, + metric="tanimoto_similarity_ecfp4_1024", + release=release, + ) + + assert set(result["system_id"]) == { + "1aaa__1__1.A__1.X", + "2bbb__1__1.B__1.Y", } - df = multi_query_protein_similarity( - system_id=system_id, - search_db="holo", - filter_criteria=filter_criteria, - splits=["*"], - ) - assert len(df.index) - assert all(k in df.columns for k in filter_criteria) + assert calls[0] == ( + "annotation", + ["system_id", "ligand_smiles_id"], + [("ligand_smiles_id", "in", {0})], + release, + ) + + +def test_cross_ligand_chemical_similarity_returns_empty_without_annotation( + monkeypatch, +): + monkeypatch.setattr( + ligand_module, + "query_table", + lambda *_args, **_kwargs: pytest.fail( + "empty similarities must not query annotation" + ), + ) + + result = ligand_module._map_cross_chemical_similarity( + pd.DataFrame( + columns=[ + "query_ligand_id", + "target_ligand_id", + "tanimoto_similarity_ecfp4_1024", + ] + ), + target_ligands={1}, + metric="tanimoto_similarity_ecfp4_1024", + release=None, + ) + + assert result.empty + assert result.columns.tolist() == ["system_id", "tanimoto_similarity_ecfp4_1024"] diff --git a/tests/core/test_core_system.py b/tests/core/test_core_system.py index 0743eb974..af405c075 100644 --- a/tests/core/test_core_system.py +++ b/tests/core/test_core_system.py @@ -1,62 +1,215 @@ +from concurrent.futures import ThreadPoolExecutor from pathlib import Path +from threading import Barrier import numpy as np +import pandas as pd import pytest + from plinder.core import index +from plinder.core.release import PlinderRelease +@pytest.mark.usefixtures("read_plinder_mount") @pytest.mark.parametrize( "system_id", [ - "19hc__1__1.A_1.B__1.D_1.L_1.Q_1.S_1.U", - "19hc__1__1.A_1.B__1.E_1.F_1.H_1.J_1.O", - "19hc__1__1.A_1.B__1.G", - "19hc__1__1.A_1.B__1.K_1.M_1.N", - "19hc__1__1.A_1.B__1.R", - "19hc__1__1.A_1.B__1.V_1.X_1.Y", - "19hc__1__1.A_1.B__1.W", + "1avd__1__1.A__1.C", "19hc__1__1.A__1.I", "19hc__1__1.B__1.T", ], ) -def test_plinder_system(system_id, read_plinder_mount): +def test_plinder_system(system_id): index.PlinderSystem(system_id=system_id).system -@pytest.mark.parametrize( - "system_id", - [ - "19hc__1__1.A__1.C", - "19hc__1__1.B__1.P", - ], -) -def test_plinder_system_fails(system_id, read_plinder_mount): - with pytest.raises(ValueError): - index.PlinderSystem(system_id=system_id).system +def test_plinder_system_uses_explicit_release(cif_2y4i, tmp_path): + release_root = tmp_path / "release" + index_dir = release_root / "index" + index_dir.mkdir(parents=True) + system_id = "2y4i__1__1.A__1.B" + pd.DataFrame( + { + "entry_pdb_id": ["2y4i"], + "system_id": [system_id], + "system_biounit_id": ["1"], + "system_receptor_type": ["protein"], + "system_protein_chains_asym_id": [["1.A"]], + "ligand_instance": [1], + "ligand_asym_id": ["B"], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i"], + "entry_release_date": ["2000-01-01"], + } + ).to_parquet(index_dir / "entry_metadata.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i"], + "chain_asym_id": ["A"], + "chain_receptor_type": ["protein"], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i", "2y4i"], + "biounit_id": ["1", "1"], + "chain_instance": ["1.A", "1.B"], + "chain_asym_id": ["A", "B"], + "chain_role": ["receptor", "ligand"], + } + ).to_parquet(index_dir / "entry_biounit_chains.parquet", index=False) + + release = PlinderRelease(data_dir=release_root) + system = index.PlinderSystem( + system_id=system_id, + release=release, + source_mmcif=cif_2y4i, + ) + + assert system.reconstruction_dir == ( + release_root / "reconstructed_systems" / system_id + ) + assert system.system["entry_release_date"].tolist() == ["2000-01-01"] + assert system.entry["system_id"].tolist() == [system_id] + assert system.receptor_chain_types == {"1.A": "protein"} + assert system.biounit_chains["chain_instance"].tolist() == ["1.A", "1.B"] + + +def test_plinder_system_receptor_type(): + system = index.PlinderSystem.__new__(index.PlinderSystem) + system.system_id = "1abc__1__1.A_1.N__1.L" + system._system = pd.DataFrame( + { + "system_receptor_type": ["protein+dna"], + "system_protein_chains_asym_id": [["1.A", "1.N"]], + } + ) + system._entry_chains = pd.DataFrame( + { + "chain_asym_id": ["A", "N"], + "chain_receptor_type": ["protein", "dna"], + } + ) + + assert system.receptor_type == "protein+dna" + assert system.receptor_chain_types == {"1.A": "protein", "1.N": "dna"} + + +def test_plinder_system_smiles_uses_published_ligand_smiles(): + system = index.PlinderSystem.__new__(index.PlinderSystem) + system._system = pd.DataFrame( + { + "ligand_instance": [1], + "ligand_asym_id": ["L"], + "ligand_smiles": ["CCO"], + "ligand_resolved_smiles": ["CC"], + } + ) + + assert system.smiles == {"1.L": "CCO"} -def test_plinder_system_system_files(read_plinder_mount): - system_id = "19hc__1__1.A_1.B__1.V_1.X_1.Y" - s = index.PlinderSystem(system_id=system_id) - assert len(s.structures) == 9 - assert len(s.ligand_sdfs) == 3 +def test_plinder_system_system_files(cached_plinder_system): + system_id = "1avd__1__1.A__1.C" + s = cached_plinder_system(system_id) + assert len(s.ligand_sdfs) >= 1 assert len(s.system_cif) assert len(s.receptor_cif) - assert len(s.receptor_pdb) assert len(s.sequences) - assert s.chain_mapping is not None and len(s.chain_mapping) - assert s.water_mapping is not None and len(s.water_mapping) assert Path(s.system_cif).is_file() assert Path(s.receptor_cif).is_file() - assert Path(s.receptor_pdb).is_file() assert Path(s.sequences_fasta).is_file() - assert isinstance(s.chain_mapping, dict) - assert isinstance(s.water_mapping, dict) + assert s.receptor_structure.array_length() > 0 + assert set(s.ligand_structures) == set(s.ligand_sdfs) + assert all( + structure.array_length() > 0 for structure in s.ligand_structures.values() + ) + + +def test_plinder_system_extracts_canonical_ligand_archive( + write_plinder_mount, monkeypatch +): + from plinder.core.utils import config + + monkeypatch.setenv("PLINDER_OFFLINE", "true") + config._config._clear() + archive = write_plinder_mount / "ligand_archives" / "av.parquet" + archive.parent.mkdir(parents=True) + pd.DataFrame( + { + "pdb_id": ["1avd"], + "ligand_asym_id": ["C"], + "sdf": [b"canonical ASU ligand"], + } + ).to_parquet(archive, index=False) + + system = index.PlinderSystem(system_id="1avd__1__1.A__1.C") + + assert system.canonical_ligand_sdfs == { + "1.C": ( + write_plinder_mount / "ligand_archives" / "1avd/ligand_files/C.sdf" + ).as_posix() + } + + +def test_canonical_ligand_extraction_supports_concurrent_workers(tmp_path, monkeypatch): + from plinder.core.index.system import _extract_packed_ligand_sdfs + + archive = tmp_path / "gr.parquet" + content = b"canonical ASU ligand" + pd.DataFrame( + {"pdb_id": ["3grt"], "ligand_asym_id": ["B"], "sdf": [content]} + ).to_parquet(archive, index=False) + written = Barrier(2) + write_bytes = Path.write_bytes + + def write_together(path, data): + result = write_bytes(path, data) + if path.parent.name == "ligand_files": + written.wait(timeout=10) + return result + + monkeypatch.setattr(Path, "write_bytes", write_together) + with ThreadPoolExecutor(max_workers=2) as pool: + futures = [ + pool.submit( + _extract_packed_ligand_sdfs, + archive=archive, + pdb_id="3grt", + asym_ids={"B"}, + ) + for _ in range(2) + ] + folders = [future.result() for future in futures] + + assert folders[0] == folders[1] + assert (folders[0] / "B.sdf").read_bytes() == content + assert list(folders[0].iterdir()) == [folders[0] / "B.sdf"] + + +def test_canonical_ligand_extraction_cleans_up_failed_writes(tmp_path, monkeypatch): + from plinder.core.index.system import _extract_packed_ligand_sdfs + + archive = tmp_path / "gr.parquet" + pd.DataFrame( + {"pdb_id": ["3grt"], "ligand_asym_id": ["B"], "sdf": [b"ligand"]} + ).to_parquet(archive, index=False) + + def fail_replace(*_args): + raise OSError("replacement failed") + + monkeypatch.setattr(Path, "replace", fail_replace) + with pytest.raises(OSError, match="replacement failed"): + _extract_packed_ligand_sdfs(archive=archive, pdb_id="3grt", asym_ids={"B"}) + assert list((tmp_path / "3grt/ligand_files").iterdir()) == [] -def test_plinder_structure(read_plinder_mount): +def test_plinder_structure(cached_plinder_system): system_id = "1avd__1__1.A__1.C" - s = index.PlinderSystem(system_id=system_id) + s = cached_plinder_system(system_id) holo_struc = s.holo_structure ligand_mols = holo_struc.ligand_mols # test the mask order for smiles diff --git a/tests/core/test_custom_scores.py b/tests/core/test_custom_scores.py new file mode 100644 index 000000000..fd51d5317 --- /dev/null +++ b/tests/core/test_custom_scores.py @@ -0,0 +1,1728 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +import json +import os +from collections import Counter +from dataclasses import replace +from pathlib import Path +from types import SimpleNamespace + +import numpy as np +import pandas as pd +import pytest +from biotite.structure.io import pdbx + +from plinder.core import release +from plinder.core.scores import custom +from plinder.core.scores.entries import ( + ChainView, + EntryView, + InterfaceView, + LigandView, + SystemView, +) + + +def test_custom_chain_similarity_scores_keep_each_alignment(tmp_path): + hits = {} + for backend, rows in { + "mmseqs": [ + ("1abc", "A", 0.8, 0.5, 0.75, "ACDE", "ACDF"), + ("1abc", "A", 0.6, 0.4, 0.5, "AC-E", "ACDE"), + ], + "foldseek": [("2def", "B", 0.9, 0.8, 0.5, "AAAA", "AATA")], + }.items(): + path = tmp_path / f"{backend}.parquet" + frame = pd.DataFrame( + [ + { + "sequence_id": "generated-placeholder", + "query_id": "model2" if backend == "foldseek" else "model", + "query_chain_id": ( + "model2__A" if backend == "foldseek" else "model__A" + ), + "structure_id": "model2" if backend == "foldseek" else "model", + "query_chain_asym_id": "A", + "target_entry": entry, + "target_chain_asym_id": chain, + "source": backend, + "qcov": qcov, + "tcov": tcov, + "fident": fident, + "qaln": qaln, + "taln": taln, + **({"lddt": 0.7} if backend == "foldseek" else {}), + } + for entry, chain, qcov, tcov, fident, qaln, taln in rows + ] + ) + frame.to_parquet(path, index=False) + hits[backend] = path + + manifest = tmp_path / "query_chains.parquet" + pd.DataFrame( + { + "query_id": ["model", "model2"], + "sequence_id": ["original-first", "original-second"], + } + ).to_parquet(manifest, index=False) + output = custom.write_custom_chain_similarity_scores( + hits, + output_path=tmp_path / "chain_scores.parquet", + chain_manifest=manifest, + ) + scores = pd.read_parquet(output) + assert len(scores) == 3 + assert scores["qcov"].tolist() == [80, 60, 90] + assert scores["fident"].tolist() == [75, 50, 50] + assert scores["sequence_id"].tolist() == [ + "original-first", + "original-first", + "original-second", + ] + assert scores["lddt"].isna().tolist() == [True, True, False] + assert scores.iloc[2]["lddt"] == 70 + + empty = tmp_path / "empty.parquet" + pd.DataFrame().to_parquet(empty, index=False) + empty_output = custom.write_custom_chain_similarity_scores( + {"mmseqs": empty}, output_path=tmp_path / "empty_scores.parquet" + ) + assert pd.read_parquet(empty_output).empty + + +def test_custom_chain_similarity_scores_round_half_up(tmp_path): + hits = tmp_path / "hits.parquet" + pd.DataFrame( + { + "query_id": ["model"], + "query_chain_id": ["model__A"], + "structure_id": ["model"], + "query_chain_asym_id": ["A"], + "target_entry": ["1abc"], + "target_chain_asym_id": ["B"], + "source": ["mmseqs"], + "qcov": [0.625], + "tcov": [0.125], + "fident": [0.125], + "qaln": ["ACDE"], + "taln": ["ACDF"], + } + ).to_parquet(hits, index=False) + + output = custom.write_custom_chain_similarity_scores( + {"mmseqs": hits}, output_path=tmp_path / "scores.parquet" + ) + + scores = pd.read_parquet(output) + assert scores.loc[0, ["qcov", "tcov", "fident"]].tolist() == [63, 13, 13] + + +def _write_database_prefix(prefix: Path, *, indexed: bool = False) -> None: + prefix.parent.mkdir(parents=True, exist_ok=True) + prefix.with_suffix(".dbtype").write_bytes(b"db") + if indexed: + Path(f"{prefix}.idx.dbtype").write_bytes(b"index") + + +def _write_search_bundle(root: Path, backend: str) -> None: + root.mkdir(parents=True, exist_ok=True) + contract = { + "identity": 1.0, + "coverage": 1.0, + "coverage_mode": 0, + "compressed_search_target": False, + } + if backend == "foldseek": + manifest = { + **contract, + "alignment_type": backend, + "portable": True, + "search_target": "clustered", + "conversion_target": "clustered", + } + _write_database_prefix(root / "clustered", indexed=True) + else: + manifest = { + **contract, + "alignment_type": backend, + "portable": True, + "search_target": "representatives", + "conversion_target": root.name, + "cluster_alignments": "cluster_alignments", + } + _write_database_prefix(root / "representatives", indexed=True) + _write_database_prefix(root / root.name) + _write_database_prefix(root / "cluster_alignments") + (root / "exact_cluster.json").write_text(json.dumps(manifest)) + + +def _write_index(root: Path) -> None: + index = root / "index" + index.mkdir(parents=True, exist_ok=True) + for filename in [ + "annotation_table.parquet", + "entry_chains.parquet", + "interface_annotation_table.parquet", + "alignment_chain_lookup.parquet", + ]: + (index / filename).touch() + + +def test_resolve_custom_scoring_assets_accepts_ingest_layout(tmp_path): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "dbs" / "subdbs" / f"holo_{backend}", backend) + archive = tmp_path / "ligand_archives" / "ab.parquet" + archive.parent.mkdir() + archive.touch() + + assets = custom.resolve_custom_scoring_assets( + data_dir=tmp_path, + ligand_pdb_ids=["1abc", "2abd__1__1.A__1.L"], + ) + + assert assets.annotation_table == tmp_path / "index/annotation_table.parquet" + assert assets.search_databases["foldseek"].search_target.name == "clustered" + assert assets.search_databases["mmseqs"].cluster_alignments is not None + assert assets.ligand_archives == {"ab": archive} + + +def test_resolve_custom_scoring_assets_includes_monomer_targets(tmp_path): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "search_databases" / f"holo_{backend}", backend) + _write_search_bundle( + tmp_path / "search_databases" / f"monomer_{backend}", backend + ) + + assets = custom.resolve_custom_scoring_assets( + data_dir=tmp_path, include_monomers=True + ) + assert set(assets.monomer_search_databases) == set(custom.SEARCH_BACKENDS) + assert ( + assets.monomer_search_databases["mmseqs"].conversion_target.name + == "monomer_mmseqs" + ) + + +def test_resolve_custom_scoring_assets_skips_missing_monomer_targets(tmp_path): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "search_databases" / f"holo_{backend}", backend) + _write_search_bundle(tmp_path / "search_databases" / "monomer_mmseqs", "mmseqs") + + assets = custom.resolve_custom_scoring_assets( + data_dir=tmp_path, include_monomers=True + ) + + assert set(assets.search_databases) == set(custom.SEARCH_BACKENDS) + assert set(assets.monomer_search_databases) == {"mmseqs"} + + +def test_remote_resolution_requests_only_bounded_assets(tmp_path, monkeypatch): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "search_databases" / f"holo_{backend}", backend) + archive = tmp_path / "ligand_archives" / "xy.parquet" + archive.parent.mkdir() + archive.touch() + requested: list[str] = [] + + def get_plinder_path(*, rel: str) -> Path: + requested.append(rel) + return tmp_path / rel + + monkeypatch.setattr(release.cpl, "get_plinder_path", get_plinder_path) + + assets = custom.resolve_custom_scoring_assets(ligand_pdb_ids=["3xyz"]) + + assert set(requested) == { + "index/annotation_table.parquet", + "index/entry_chains.parquet", + "index/interface_annotation_table.parquet", + "index/alignment_chain_lookup.parquet", + "search_databases/holo_foldseek", + "search_databases/holo_mmseqs", + "search_databases/weekly_delta/holo_foldseek", + "search_databases/weekly_delta/holo_mmseqs", + "search_databases/shadowed_entries.parquet", + "ligand_archives/xy.parquet", + } + assert assets.ligand_archives == {"xy": archive} + + +def test_resolve_custom_scoring_assets_includes_weekly_search_overlay(tmp_path): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "search_databases" / f"holo_{backend}", backend) + overlay = tmp_path / "search_databases/weekly_delta/holo_mmseqs" + _write_search_bundle(overlay, "mmseqs") + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet( + tmp_path / "search_databases/shadowed_entries.parquet", index=False + ) + assets = custom.resolve_custom_scoring_assets(data_dir=tmp_path) + + assert assets.shadowed_entries == {"1abc"} + assert assets.overlay_search_databases["mmseqs"].root == overlay + + +def test_custom_search_replaces_shadowed_base_hits_with_overlay(tmp_path, monkeypatch): + from plinder.data.annotations import get_similarity_scores + + base_target = tmp_path / "base/clustered" + base_target.parent.mkdir() + Path(f"{base_target}.lookup").write_text( + "0\tpdb_00001abc_xyz-enrich_A\t0\n1\tpdb_00002def_xyz-enrich_A\t0\n" + ) + base_bundle = custom.SearchDatabaseBundle( + backend="foldseek", + root=base_target.parent, + search_target=base_target, + conversion_target=base_target, + cluster_alignments=None, + manifest={}, + ) + overlay_target = tmp_path / "overlay/clustered" + overlay_target.parent.mkdir() + overlay_bundle = replace( + base_bundle, + root=overlay_target.parent, + search_target=overlay_target, + conversion_target=overlay_target, + ) + assets = custom.CustomScoringAssets( + annotation_table=tmp_path / "annotation.parquet", + entry_chains=tmp_path / "chains.parquet", + interface_annotations=tmp_path / "interfaces.parquet", + alignment_chain_lookup=tmp_path / "lookup.parquet", + search_databases={"foldseek": base_bundle}, + ligand_archives={}, + overlay_search_databases={"foldseek": overlay_bundle}, + shadowed_entries=frozenset({"1abc"}), + ) + calls = [] + + def fake_alignment(**kwargs): + calls.append(kwargs["alignment_config"].max_seqs) + + def fake_mapping(*, raw_alignment, output_path, exclude_target_entries, **_kwargs): + entries = ( + ["1abc"] if raw_alignment.stem.endswith("overlay") else ["1abc", "2def"] + ) + entries = [entry for entry in entries if entry not in exclude_target_entries] + pd.DataFrame({"target_entry": entries}).to_parquet(output_path, index=False) + + monkeypatch.setattr(get_similarity_scores, "run_alignment", fake_alignment) + monkeypatch.setattr(custom, "map_custom_alignment_hits", fake_mapping) + result = custom.run_custom_protein_searches( + query_databases=SimpleNamespace(databases={"foldseek": tmp_path / "query"}), + assets=assets, + output_dir=tmp_path / "results", + scratch_dir=tmp_path / "scratch", + config=custom.CustomProteinSearchConfig(max_seqs=10), + backends=("foldseek",), + ) + + assert calls == [11, 10] + assert pd.read_parquet(result["foldseek"])["target_entry"].tolist() == [ + "2def", + "1abc", + ] + + +def test_ligand_coordinates_are_not_resolved_before_targets_are_known( + tmp_path, monkeypatch +): + _write_index(tmp_path) + for backend in custom.SEARCH_BACKENDS: + _write_search_bundle(tmp_path / "search_databases" / f"holo_{backend}", backend) + requested: list[str] = [] + + def get_plinder_path(*, rel: str) -> Path: + requested.append(rel) + return tmp_path / rel + + monkeypatch.setattr(release.cpl, "get_plinder_path", get_plinder_path) + + assets = custom.resolve_custom_scoring_assets() + + assert assets.ligand_archives == {} + assert not any(path.startswith("ligand_archives/") for path in requested) + + +def test_search_database_does_not_require_build_manifest(tmp_path): + root = tmp_path / "search_databases" / "holo_foldseek" + _write_search_bundle(root, "foldseek") + (root / "exact_cluster.json").unlink() + + bundle = custom.resolve_search_database("foldseek", data_dir=tmp_path) + assert bundle.search_target == root / "clustered" + + +def test_search_database_requires_indexed_target(tmp_path): + root = tmp_path / "search_databases" / "holo_foldseek" + _write_search_bundle(root, "foldseek") + (root / "clustered.idx.dbtype").unlink() + + with pytest.raises(FileNotFoundError, match="indexed"): + custom.resolve_search_database("foldseek", data_dir=tmp_path) + + +def test_search_database_rejects_nested_external_link(tmp_path): + root = tmp_path / "search_databases" / "holo_foldseek" + _write_search_bundle(root, "foldseek") + outside = tmp_path / "outside" + outside.write_text("external") + nested = root / "nested" + nested.mkdir() + (nested / "external").symlink_to(outside) + + with pytest.raises(ValueError, match="non-portable database link"): + custom.resolve_search_database("foldseek", data_dir=tmp_path) + + +def test_search_database_rejects_absolute_internal_link(tmp_path): + root = tmp_path / "search_databases" / "holo_foldseek" + _write_search_bundle(root, "foldseek") + (root / "absolute").symlink_to((root / "clustered.dbtype").resolve()) + + with pytest.raises(ValueError, match="non-portable database link"): + custom.resolve_search_database("foldseek", data_dir=tmp_path) + + +def test_missing_offline_asset_has_actionable_error(tmp_path, monkeypatch): + monkeypatch.setattr(release.cpl, "is_offline", lambda: True) + + with pytest.raises(FileNotFoundError, match="offline cache"): + custom.resolve_custom_scoring_assets(data_dir=tmp_path, backends=()) + + +def test_write_custom_query_files_uses_protein_label_asym_ids(test_dir, tmp_path): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + + inputs = custom.write_custom_query_files([cif], work_dir=tmp_path) + chains = pd.read_parquet(inputs.chain_manifest) + + assert chains["chain_asym_id"].tolist() == ["A", "B"] + assert chains["query_id"].tolist() == ["cq00000000", "cq00000001"] + assert chains["query_chain_id"].tolist() == [ + "pdb_00007cma_xyz-enrich__A", + "pdb_00007cma_xyz-enrich__B", + ] + assert chains["sequence_length"].min() >= 12 + assert set(chains["sequence_source"]) == {"polymer"} + assert len(list(inputs.chain_cif_dir.glob("*.cif"))) == 2 + assert inputs.sequence_fasta.read_text().count(">cq") == 2 + block = list( + pdbx.CIFFile.read(str(inputs.chain_cif_dir / "cq00000000.cif")).values() + )[0] + assert { + "entry", + "entity", + "entity_poly", + "entity_poly_seq", + "chem_comp", + "struct_asym", + "atom_site", + }.issubset(block) + assert set(block["atom_site"]["label_asym_id"].as_array(str)).issubset( + block["struct_asym"]["id"].as_array(str) + ) + assert set(block["atom_site"]["label_entity_id"].as_array(str)).issubset( + block["entity"]["id"].as_array(str) + ) + assert set(block["entity_poly_seq"]["mon_id"].as_array(str)).issubset( + block["chem_comp"]["id"].as_array(str) + ) + + +def test_write_custom_sequence_query_files_preserves_fasta_ids(tmp_path): + source = tmp_path / "queries.faa" + source.write_text( + ">sample.with_symbols description\nACDEFGHIKLMNPQ\n" + ">second_sample\nRSTVWYACDEFGHI\n" + ) + + inputs = custom.write_custom_sequence_query_files( + source, + work_dir=tmp_path / "work", + ) + manifest = pd.read_parquet(inputs.chain_manifest) + + assert manifest["query_id"].tolist() == ["cq00000000", "cq00000001"] + assert manifest["structure_id"].tolist() == ["cq00000000", "cq00000001"] + assert manifest["sequence_id"].tolist() == [ + "sample.with_symbols", + "second_sample", + ] + assert manifest["chain_asym_id"].tolist() == ["A", "A"] + assert manifest["sequence_source"].tolist() == ["polymer", "polymer"] + assert inputs.sequence_fasta.read_text().splitlines()[::2] == [ + ">cq00000000", + ">cq00000001", + ] + assert not list(inputs.chain_cif_dir.iterdir()) + + +def test_write_custom_sequence_query_files_rejects_duplicate_fasta_ids(tmp_path): + source = tmp_path / "queries.faa" + source.write_text( + ">repeated\nACDEFGHIKLMNPQ\n>repeated duplicate\nRSTVWYACDEFGHI\n" + ) + + with pytest.raises(ValueError, match="repeats identifiers: \\['repeated'\\]"): + custom.write_custom_sequence_query_files( + source, + work_dir=tmp_path / "work", + ) + + +def test_write_custom_query_files_accepts_coordinate_only_mmcif(test_dir, tmp_path): + from plinder.data.annotations.cif_utils import read_mmcif_file + + source = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + cif_file = read_mmcif_file(source) + block = list(cif_file.values())[0] + for category_name in list(block): + if category_name != "atom_site": + del block[category_name] + del block["atom_site"]["pdbx_PDB_model_num"] + del block["atom_site"]["pdbx_PDB_ins_code"] + coordinate_only = tmp_path / "coordinate_only.cif" + cif_file.write(str(coordinate_only)) + + inputs = custom.write_custom_query_files( + [coordinate_only], work_dir=tmp_path / "work" + ) + chains = pd.read_parquet(inputs.chain_manifest) + + assert chains["chain_asym_id"].tolist() == ["A", "B"] + assert set(chains["sequence_source"]) == {"coordinates"} + output = pdbx.CIFFile.read(str(inputs.chain_cif_dir / "cq00000000.cif")) + output_block = list(output.values())[0] + assert set(output_block["entity_poly_seq"]["num"].as_array(int)) == set( + range(1, int(chains.loc[0, "sequence_length"]) + 1) + ) + assert np.min(output_block["atom_site"]["label_seq_id"].as_array(int)) == 1 + + +def test_write_custom_query_files_reports_missing_coordinate_fields(test_dir, tmp_path): + from plinder.data.annotations.cif_utils import read_mmcif_file + + source = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + cif_file = read_mmcif_file(source) + del list(cif_file.values())[0]["atom_site"]["Cartn_z"] + invalid = tmp_path / "missing_z.cif" + cif_file.write(str(invalid)) + + with pytest.raises(ValueError, match=r"_atom_site\.Cartn_z"): + custom.write_custom_query_files([invalid], work_dir=tmp_path / "work") + + +def test_write_pdb_query_files_reports_missing_assembly_fields(test_dir, tmp_path): + from plinder.data.annotations.cif_utils import read_mmcif_file + + source = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + cif_file = read_mmcif_file(source) + block = list(cif_file.values())[0] + del block["pdbx_struct_assembly_gen"] + invalid = tmp_path / "missing_assembly.cif" + cif_file.write(str(invalid)) + + with pytest.raises(ValueError, match="_pdbx_struct_assembly_gen"): + custom.write_custom_query_files( + [invalid], + work_dir=tmp_path / "work", + structure_mode="pdb", + ) + + +def test_write_pdb_query_files_deduplicates_assembly_copies(test_dir, tmp_path): + cif = test_dir / "interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz" + + inputs = custom.write_custom_query_files( + [cif], + work_dir=tmp_path, + structure_mode="pdb", + assembly_ids=["1"], + ) + chains = pd.read_parquet(inputs.chain_manifest) + + assert chains["chain_asym_id"].tolist() == ["A"] + assert chains["query_id"].tolist() == ["cq00000000"] + + +def test_write_custom_query_files_derives_coordinate_only_sequences( + test_dir, tmp_path, monkeypatch +): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + monkeypatch.setattr(custom, "_protein_asym_sequences", lambda _block: {}) + + inputs = custom.write_custom_query_files([cif], work_dir=tmp_path) + chains = pd.read_parquet(inputs.chain_manifest) + + assert chains["chain_asym_id"].tolist() == ["A", "B"] + assert chains["sequence_length"].min() >= 12 + assert set(chains["sequence_source"]) == {"coordinates"} + + +def test_annotate_custom_cif_files_writes_bonded_ligands( + test_dir, tmp_path, monkeypatch +): + import yaml + from rdkit import Chem + + from plinder.data.annotations import ligand_utils + + monkeypatch.setattr(ligand_utils, "BINDING_AFFINITY", {}) + + cif = test_dir / "custom_cif/boltz_8c3u_input_model_0.cif" + config = yaml.safe_load((test_dir / "custom_cif/boltz_8c3u_input.yaml").read_text()) + smiles = next( + sequence["ligand"]["smiles"] + for sequence in config["sequences"] + if "ligand" in sequence + ) + + annotations = custom.annotate_custom_cif_files( + [cif], + work_dir=tmp_path, + ligand_smiles_dict={"LIG": smiles}, + include_interfaces=False, + ) + + assert set(annotations.entries_by_structure) == {"boltz_8c3u_input_model_0"} + assert not pd.read_parquet(annotations.annotation_table).empty + assert not pd.read_parquet(annotations.entry_chains).empty + ligand_files = sorted(annotations.ligand_sdf_root.rglob("*.sdf")) + assert ligand_files + molecules = [ + Chem.MolFromMolFile(str(path), sanitize=False, removeHs=False) + for path in ligand_files + ] + assert all(molecule is not None for molecule in molecules) + assert any( + bond.GetBondType() != Chem.BondType.SINGLE + for molecule in molecules + if molecule is not None + for bond in molecule.GetBonds() + ) + + +def test_annotate_custom_cif_files_keeps_interface_only_entries(test_dir, tmp_path): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + + annotations = custom.annotate_custom_cif_files( + [cif], + work_dir=tmp_path, + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + entry = annotations.entries_by_structure["pdb_00007cma_xyz-enrich"] + + assert not entry.systems + assert set(entry.interfaces) == {"pdb_00007cma_xyz-enrich__1__1.A--1.B"} + assert not pd.read_parquet(annotations.interface_annotations).empty + + +def test_annotate_custom_cif_files_keeps_protein_only_entries(test_dir, tmp_path): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + + annotations = custom.annotate_custom_cif_files( + [cif], + work_dir=tmp_path, + include_ligands=False, + include_interfaces=False, + ) + entry = annotations.entries_by_structure["pdb_00007cma_xyz-enrich"] + + assert not entry.systems + assert not entry.interfaces + assert {"A", "B"} <= set(entry.chains) + + +def test_create_custom_query_databases_records_backend_identifiers( + test_dir, tmp_path, monkeypatch +): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + inputs = custom.write_custom_query_files([cif], work_dir=tmp_path) + commands: list[list[str]] = [] + + monkeypatch.setattr(custom.shutil, "which", lambda backend: f"/bin/{backend}") + + def fake_run(command: list[str]) -> None: + commands.append(command) + database = Path(command[3]) + identifiers = ( + ["cq00000000_A", "cq00000001_A"] + if command[0] == "foldseek" + else ["cq00000000", "cq00000001"] + ) + database.with_suffix(".lookup").write_text( + "".join( + f"{index}\t{identifier}\t0\n" + for index, identifier in enumerate(identifiers) + ) + ) + + monkeypatch.setattr(custom, "_run_command", fake_run) + databases = custom.create_custom_query_databases( + inputs, + work_dir=tmp_path, + threads=3, + ) + identifier_map = pd.read_parquet(databases.identifier_map) + + assert [command[:2] for command in commands] == [ + ["foldseek", "createdb"], + ["mmseqs", "createdb"], + ] + assert commands[0][commands[0].index("--coord-store-mode") + 1] == "2" + assert commands[1][commands[1].index("--threads") + 1] == "3" + assert len(identifier_map) == 4 + assert set(identifier_map["query_id"]) == {"cq00000000", "cq00000001"} + + +def test_create_custom_query_databases_only_requires_selected_backend( + test_dir, tmp_path, monkeypatch +): + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + inputs = custom.write_custom_query_files([cif], work_dir=tmp_path) + executable_checks: list[str] = [] + commands: list[list[str]] = [] + + def which(backend: str) -> str: + executable_checks.append(backend) + return f"/bin/{backend}" + + def fake_run(command: list[str]) -> None: + commands.append(command) + database = Path(command[3]) + database.with_suffix(".lookup").write_text( + "0\tcq00000000\t0\n1\tcq00000001\t0\n" + ) + + monkeypatch.setattr(custom.shutil, "which", which) + monkeypatch.setattr(custom, "_run_command", fake_run) + + databases = custom.create_custom_query_databases( + inputs, + work_dir=tmp_path, + backends=["mmseqs"], + ) + + assert executable_checks == ["mmseqs"] + assert [command[0] for command in commands] == ["mmseqs"] + assert set(databases.databases) == {"mmseqs"} + + +def test_build_mmseqs_target_subset_uses_selected_scoreable_chains( + tmp_path, monkeypatch +): + entry_chains = tmp_path / "entry_chains.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "1abc", "1abc", "2def"], + "chain_asym_id": ["A", "B", "C", "L", "A"], + "chain_auth_id": ["X", "I", "Z", "L", "Y"], + "chain_receptor_type": [ + "protein", + "protein", + "protein", + "other", + "protein", + ], + "chain_is_holo": [True, False, False, False, True], + "chain_sequence": ["ACDE", "FGHI", "KLMN", "X", "PQRS"], + } + ).to_parquet(entry_chains, index=False) + interface_annotations = tmp_path / "interface_annotations.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "interface_chain_1": ["1.A"], + "interface_chain_2": ["1.B"], + } + ).to_parquet(interface_annotations, index=False) + commands: list[list[str]] = [] + monkeypatch.setattr(custom.shutil, "which", lambda _name: "/bin/mmseqs") + monkeypatch.setattr(custom, "_run_command", commands.append) + + bundle = custom._build_mmseqs_target_subset( + entry_chains, + interface_annotations, + entry_ids=["1abc"], + output_dir=tmp_path / "subset", + threads=3, + ) + + assert bundle.backend == "mmseqs" + assert bundle.search_target == bundle.conversion_target + assert bundle.cluster_alignments is None + assert (bundle.root / "targets.fasta").read_text() == ( + ">1abc_I\nFGHI\n>1abc_X\nACDE\n" + ) + assert commands == [ + [ + "mmseqs", + "createdb", + str(bundle.root / "targets.fasta"), + str(bundle.root / "targets"), + "--threads", + "3", + ] + ] + + +def test_plinder_entry_subset_rejects_foldseek(tmp_path): + with pytest.raises(ValueError, match="requires backends"): + custom._resolve_workflow_assets( + data_dir=tmp_path, + backends=("foldseek",), + plinder_entry_ids=("1abc",), + work_dir=tmp_path / "work", + threads=1, + ) + + +def test_map_custom_alignment_hits_maps_query_and_target_chains(tmp_path): + input_root = tmp_path / "query_inputs" + input_root.mkdir() + chain_manifest = input_root / "query_chains.parquet" + pd.DataFrame( + { + "query_id": ["cq00000000"], + "query_chain_id": ["model__A"], + "structure_id": ["model"], + "chain_asym_id": ["A"], + "sequence_source": ["polymer"], + "resolved_residue_numbers": [[1, 2]], + } + ).to_parquet(chain_manifest, index=False) + inputs = custom.CustomQueryInputs( + root=input_root, + chain_cif_dir=input_root / "chains", + sequence_fasta=input_root / "query.fasta", + chain_manifest=chain_manifest, + ) + database_root = tmp_path / "query_databases" + database_root.mkdir() + identifier_map = database_root / "query_identifier_map.parquet" + pd.DataFrame( + { + "backend": ["foldseek"], + "backend_query_id": ["cq00000000_A"], + "query_id": ["cq00000000"], + } + ).to_parquet(identifier_map, index=False) + databases = custom.CustomQueryDatabases( + root=database_root, + inputs=inputs, + databases={"foldseek": database_root / "foldseek"}, + identifier_map=identifier_map, + ) + raw = tmp_path / "raw.parquet" + pd.DataFrame( + { + "query": ["cq00000000_A", "cq00000000_A"], + "target": [ + "pdb_00001abc_xyz-enrich.cif.gz_X", + "pdb_00002def_xyz-enrich.cif.gz_OLD", + ], + "qstart": [1, 1], + "tstart": [2, 2], + "qcov": [0.8, 0.8], + "fident": [0.5, 0.5], + "qaln": ["AC", "AC"], + "taln": ["AC", "AC"], + "lddt": [0.7, 0.7], + } + ).to_parquet(raw, index=False) + lookup = tmp_path / "alignment_chain_lookup.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["B"], + "chain_auth_id": ["X"], + "selected_residue_numbers": [[2, 4]], + "selected_residue_indices": [[1, 3]], + } + ).to_parquet(lookup, index=False) + output = tmp_path / "mapped.parquet" + + custom.map_custom_alignment_hits( + raw_alignment=raw, + backend="foldseek", + query_databases=databases, + alignment_chain_lookup=lookup, + output_path=output, + exclude_target_entries={"2def"}, + ) + result = pd.read_parquet(output) + + assert len(result) == 1 + assert result.loc[0, "query_chain_id"] == "model__A" + assert result.loc[0, "target_entry"] == "1abc" + assert result.loc[0, "target_chain_asym_id"] == "B" + assert result.loc[0, "source"] == "foldseek" + assert result.loc[0, "query_sequence_source"] == "polymer" + assert result.loc[0, "query_resolved_residue_numbers"].tolist() == [1, 2] + assert result.loc[0, "target_selected_residue_numbers"].tolist() == [2, 4] + + +def test_custom_search_defaults_keep_coverage_and_disable_identity_filter(): + config = custom.CustomProteinSearchConfig() + + assert config.max_seqs == 10_000 + assert config.coverage == 0.0 + assert config.min_seq_id == 0.0 + for backend in ("foldseek", "mmseqs", "steam"): + assert config.evalue_for(backend) == 0.01 + + +def test_custom_search_backend_evalues(): + config = custom.CustomProteinSearchConfig( + foldseek_evalue=0.001, mmseqs_evalue=0.1, steam_evalue=1.0 + ) + assert config.evalue_for("foldseek") == 0.001 + assert config.evalue_for("mmseqs") == 0.1 + assert config.evalue_for("steam") == 1.0 + assert custom.CustomProteinSearchConfig(evalue=0.5).evalue_for("steam") == 0.5 + + +@pytest.mark.parametrize( + "field", ["evalue", "foldseek_evalue", "mmseqs_evalue", "steam_evalue"] +) +@pytest.mark.parametrize("value", [-1.0, float("nan")]) +def test_custom_search_rejects_invalid_evalues(field, value): + with pytest.raises(ValueError, match="E-values must be nonnegative"): + custom.CustomProteinSearchConfig(**{field: value}) + + +def test_custom_protein_searches_against_local_release(test_dir, tmp_path): + data_dir_value = os.environ.get("PLINDER_CUSTOM_SEARCH_SMOKE_DATA_DIR") + if data_dir_value is None: + pytest.skip("local V3 search databases were not requested") + data_dir = Path(data_dir_value) + search_databases: dict[str, custom.SearchDatabaseBundle] = {} + for backend in custom.SEARCH_BACKENDS: + root = data_dir / "dbs/subdbs" / f"holo_{backend}" + manifest = json.loads((root / "exact_cluster.json").read_text()) + search_databases[backend] = custom.SearchDatabaseBundle( + backend=backend, + root=root, + search_target=root / str(manifest["search_target"]), + conversion_target=root / str(manifest["conversion_target"]), + cluster_alignments=( + root / str(manifest["cluster_alignments"]) + if backend == "mmseqs" + else None + ), + manifest=manifest, + ) + assets = custom.CustomScoringAssets( + annotation_table=data_dir / "index/annotation_table.parquet", + entry_chains=data_dir / "index/entry_chains.parquet", + interface_annotations=data_dir / "index/interface_annotation_table.parquet", + alignment_chain_lookup=data_dir / "index/alignment_chain_lookup.parquet", + search_databases=search_databases, + ligand_archives={}, + ) + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + inputs = custom.write_custom_query_files([cif], work_dir=tmp_path) + databases = custom.create_custom_query_databases( + inputs, + work_dir=tmp_path, + threads=4, + ) + + outputs = custom.run_custom_protein_searches( + query_databases=databases, + assets=assets, + output_dir=tmp_path / "hits", + scratch_dir=tmp_path / "scratch", + config=custom.CustomProteinSearchConfig(max_seqs=100), + threads=4, + ) + + assert set(outputs) == set(custom.SEARCH_BACKENDS) + for output in outputs.values(): + hits = pd.read_parquet(output) + assert set(hits["query_chain_asym_id"]) == {"A", "B"} + assert "7cma" in set(hits["target_entry"]) + + +@pytest.mark.parametrize( + ("backend", "query_number", "target_numbers", "target_indices"), + [ + ("foldseek", 10, [20], [1]), + ("mmseqs", 2, [2], [1]), + ], +) +def test_prepare_custom_score_alignments_maps_selected_residues( + tmp_path, + backend, + query_number, + target_numbers, + target_indices, +): + query_ligand = LigandView( + id="model__1__1.L", + pdb_id="model", + system_id="model__1__1.A__1.L", + instance_chain="1.L", + asym_id="L", + is_proper=True, + protein_chains_asym_id=["1.A"], + num_pocket_residues=1, + num_interactions=0, + num_unique_interactions=0, + pocket_residue_number_to_index={"1.A": {query_number: 1}}, + ) + query_system = SystemView( + id=query_ligand.system_id, + pdb_id="model", + system_type="holo", + protein_chains_asym_id=["1.A"], + proper_num_pocket_residues=1, + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={"1.A": {query_number: 1}}, + ligands={"1.L": query_ligand}, + ) + query_entry = EntryView( + pdb_id="model", + chains={"A": ChainView(asym_id="A", auth_id="A", length=2)}, + systems={query_system.id: query_system}, + author_to_asym={"A": "A"}, + ) + hit_path = tmp_path / f"{backend}_hits.parquet" + row = { + "structure_id": "model", + "query_chain_asym_id": "A", + "target_entry": "1abc", + "target_chain_asym_id": "B", + "target_selected_residue_numbers": target_numbers, + "target_selected_residue_indices": target_indices, + "qstart": 1, + "tstart": 1, + "qcov": 1.0, + "fident": 1.0, + "cigar": "2M", + "qaln": "AC", + "taln": "AC", + } + if backend == "foldseek": + row["lddt"] = 0.9 + else: + row["query_sequence_source"] = "polymer" + row["query_resolved_residue_numbers"] = [1, 2] + pd.DataFrame([row]).to_parquet(hit_path, index=False) + + outputs = custom.prepare_custom_score_alignments( + {backend: hit_path}, + entries_by_structure={"model": query_entry}, + output_dir=tmp_path / "score_alignments", + ) + result = pd.read_parquet(outputs[backend]) + + assert result.loc[0, "query_entry"] == "model" + assert result.loc[0, "query_chain_mapped"] == "A" + assert result.loc[0, "target_chain_mapped"] == "B" + assert result.loc[0, "query_selected_residue_numbers"].tolist() == [query_number] + assert result.loc[0, "target_selected_residue_numbers"].tolist() == [ + target_numbers[0] + ] + assert result.loc[0, "selected_residue_identity_bits"] == b"\x01" + assert result.loc[0, "seqsim"] == pytest.approx(1.0) + + +@pytest.mark.parametrize( + ("backend", "target_numbers", "target_indices", "custom_number"), + [ + ("foldseek", [20], [1], 200), + ("mmseqs", [2], [1], 2), + ], +) +def test_prepare_custom_protein_score_alignments_reverses_direction( + tmp_path, + backend, + target_numbers, + target_indices, + custom_number, +): + query_entry = EntryView( + pdb_id="model", + chains={"A": ChainView(asym_id="A", auth_id="A", length=2)}, + systems={}, + author_to_asym={"A": "A"}, + ) + hit_path = tmp_path / f"{backend}_hits.parquet" + row = { + "structure_id": "model", + "query_chain_asym_id": "A", + "query_sequence_source": "polymer", + "query_resolved_residue_numbers": [100, 200], + "target_entry": "1abc", + "target_chain_asym_id": "B", + "target_selected_residue_numbers": target_numbers, + "target_selected_residue_indices": target_indices, + "qstart": 1, + "tstart": 1, + "qcov": 0.5, + "tcov": 0.75, + "fident": 1.0, + "qaln": "AC", + "taln": "AC", + } + if backend == "foldseek": + row["lddt"] = 0.9 + pd.DataFrame([row]).to_parquet(hit_path, index=False) + + outputs = custom.prepare_custom_protein_score_alignments( + {backend: hit_path}, + entries_by_structure={"model": query_entry}, + output_dir=tmp_path / "protein_score_alignments", + ) + result = pd.read_parquet(outputs[backend]) + + assert result.loc[0, "query_entry"] == "1abc" + assert result.loc[0, "target_entry"] == "model" + assert result.loc[0, "query_chain_mapped"] == "B" + assert result.loc[0, "target_chain_mapped"] == "A" + assert result.loc[0, "qcov"] == pytest.approx(0.75) + assert result.loc[0, "tcov"] == pytest.approx(0.5) + assert result.loc[0, "query_selected_residue_numbers"].tolist() == [ + target_numbers[0] + ] + assert result.loc[0, "target_selected_residue_numbers"].tolist() == [custom_number] + assert result.loc[0, "selected_residue_identity_bits"] == b"\x01" + assert result.loc[0, "fident_qcov"] == pytest.approx(0.75) + assert "cigar" not in result + + +def test_prepare_custom_score_alignments_maps_coordinate_fasta_positions(tmp_path): + query_ligand = LigandView( + id="model__1__1.L", + pdb_id="model", + system_id="model__1__1.A__1.L", + instance_chain="1.L", + asym_id="L", + is_proper=True, + protein_chains_asym_id=["1.A"], + num_pocket_residues=1, + num_interactions=0, + num_unique_interactions=0, + pocket_residue_number_to_index={"1.A": {40: 2}}, + ) + query_system = SystemView( + id=query_ligand.system_id, + pdb_id="model", + system_type="holo", + protein_chains_asym_id=["1.A"], + proper_num_pocket_residues=1, + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={"1.A": {40: 2}}, + ligands={"1.L": query_ligand}, + ) + query_entry = EntryView( + pdb_id="model", + chains={"A": ChainView(asym_id="A", auth_id="A", length=3)}, + systems={query_system.id: query_system}, + author_to_asym={"A": "A"}, + ) + hit_path = tmp_path / "mmseqs_hits.parquet" + pd.DataFrame( + [ + { + "structure_id": "model", + "query_chain_asym_id": "A", + "query_sequence_source": "coordinates", + "query_resolved_residue_numbers": [10, 20, 40], + "target_entry": "1abc", + "target_chain_asym_id": "B", + "target_selected_residue_numbers": [3], + "target_selected_residue_indices": [2], + "qstart": 1, + "tstart": 1, + "qcov": 1.0, + "fident": 1.0, + "qaln": "ACD", + "taln": "ACD", + } + ] + ).to_parquet(hit_path, index=False) + + outputs = custom.prepare_custom_score_alignments( + {"mmseqs": hit_path}, + entries_by_structure={"model": query_entry}, + output_dir=tmp_path / "score_alignments", + ) + result = pd.read_parquet(outputs["mmseqs"]) + + assert result.loc[0, "query_selected_residue_numbers"].tolist() == [40] + assert result.loc[0, "target_selected_residue_numbers"].tolist() == [3] + assert result.loc[0, "selected_residue_identity_bits"] == b"\x01" + + +def _scoring_entry( + *, + pdb_id: str, + chain_id: str, + ligand_id: str, + ligand_chain: str, + pocket_number: int, + interaction: bool = False, +) -> EntryView: + system_id = f"{pdb_id}__1__1.{chain_id}__1.{ligand_chain}" + ligand = LigandView( + id=ligand_id, + pdb_id=pdb_id, + system_id=system_id, + instance_chain=f"1.{ligand_chain}", + asym_id=ligand_chain, + is_proper=True, + protein_chains_asym_id=[f"1.{chain_id}"], + num_pocket_residues=1, + num_interactions=int(interaction), + num_unique_interactions=int(interaction), + pocket_residue_number_to_index={f"1.{chain_id}": {pocket_number: 1}}, + interactions_counter=( + {f"1.{chain_id}": {pocket_number: Counter({"hydrogen_bond": 1})}} + if interaction + else {} + ), + ) + system = SystemView( + id=system_id, + pdb_id=pdb_id, + system_type="holo", + protein_chains_asym_id=[f"1.{chain_id}"], + proper_num_pocket_residues=1, + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={f"1.{chain_id}": {pocket_number: 1}}, + ligands={ligand.instance_chain: ligand}, + ) + return EntryView( + pdb_id=pdb_id, + chains={chain_id: ChainView(asym_id=chain_id, auth_id=chain_id, length=2)}, + systems={system_id: system}, + author_to_asym={chain_id: chain_id}, + ) + + +def _custom_annotations(tmp_path, entry): + root = tmp_path / "custom_annotations" + ligand_root = root / "ligands" + ligand_root.mkdir(parents=True) + return custom.CustomStructureAnnotations( + root=root, + ligand_sdf_root=ligand_root, + annotation_table=root / "annotation.parquet", + entry_chains=root / "chains.parquet", + interface_annotations=root / "interfaces.parquet", + entries_by_structure={"model": entry}, + ) + + +def _custom_assets(tmp_path): + return custom.CustomScoringAssets( + annotation_table=tmp_path / "release_annotation.parquet", + entry_chains=tmp_path / "release_chains.parquet", + interface_annotations=tmp_path / "release_interfaces.parquet", + alignment_chain_lookup=tmp_path / "release_lookup.parquet", + search_databases={}, + ligand_archives={}, + ) + + +def test_calculate_custom_similarity_scores_reuses_release_metrics( + tmp_path, monkeypatch +): + query = _scoring_entry( + pdb_id="model", + chain_id="A", + ligand_id="model__1__1.L", + ligand_chain="L", + pocket_number=2, + ) + target = _scoring_entry( + pdb_id="1abc", + chain_id="B", + ligand_id="1abc__1__1.Z", + ligand_chain="Z", + pocket_number=20, + ) + monkeypatch.setattr( + custom, + "_load_release_entry_views", + lambda _assets, *, pdb_ids: {"1abc": target}, + ) + alignment = tmp_path / "foldseek.parquet" + pd.DataFrame( + [ + { + "query_entry": "model", + "target_entry": "1abc", + "query_chain_mapped": "A", + "target_chain_mapped": "B", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "lddt": 0.9, + "query_selected_residue_numbers": [2], + "target_selected_residue_numbers": [20], + "selected_residue_identity_bits": b"\x01", + } + ] + ).to_parquet(alignment, index=False) + + scores = custom.calculate_custom_similarity_scores( + {"foldseek": alignment}, + annotations=_custom_annotations(tmp_path, query), + assets=_custom_assets(tmp_path), + work_dir=tmp_path / "score_work", + include_shape=False, + ) + + pocket = scores.loc[scores["metric"] == "pocket_qcov"] + assert len(pocket) == 1 + assert pocket.iloc[0]["similarity"] == 100 + assert pocket.iloc[0]["query_ligand_id"] == "model__1__1.L" + assert pocket.iloc[0]["target_ligand_id"] == "1abc__1__1.Z" + assert scores["metric"].str.startswith("protein_").any() + + +@pytest.mark.parametrize( + ("custom_chain", "target_system"), + [("A", "model_A"), ("1.A", "model_1.A")], +) +def test_calculate_custom_protein_scores_uses_plinder_pocket( + tmp_path, monkeypatch, custom_chain, target_system +): + plinder_entry = _scoring_entry( + pdb_id="1abc", + chain_id="B", + ligand_id="1abc__1__1.Z", + ligand_chain="Z", + pocket_number=20, + interaction=True, + ) + monkeypatch.setattr( + custom, + "_load_release_entry_views", + lambda _assets, *, pdb_ids: {"1abc": plinder_entry}, + ) + alignment = tmp_path / "reverse_foldseek.parquet" + pd.DataFrame( + [ + { + "query_entry": "1abc", + "target_entry": "model", + "query_chain_mapped": "B", + "target_chain_mapped": custom_chain, + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "lddt": 0.9, + "query_selected_residue_numbers": [20], + "target_selected_residue_numbers": [-1], + "selected_residue_identity_bits": b"\x01", + } + ] + ).to_parquet(alignment, index=False) + + scores = custom.calculate_custom_protein_similarity_scores( + {"foldseek": alignment}, + assets=_custom_assets(tmp_path), + work_dir=tmp_path / "protein_score_work", + custom_chain_ids={target_system}, + ) + + pocket = scores.loc[scores["metric"].astype(str) == "pocket_fident"] + assert len(pocket) == 1 + assert pocket.iloc[0]["similarity"] == 100 + assert pocket.iloc[0]["query_system"] == "1abc__1__1.B__1.Z" + assert pocket.iloc[0]["query_ligand_id"] == "1abc__1__1.Z" + assert pocket.iloc[0]["target_system"] == target_system + assert pd.isna(pocket.iloc[0]["target_ligand_id"]) + pli = scores.loc[scores["metric"].astype(str) == "pli_fident"] + assert len(pli) == 1 + assert pli.iloc[0]["similarity"] == 100 + + +def test_calculate_custom_protein_scores_reads_alignments_once(tmp_path, monkeypatch): + from plinder.data.annotations import get_similarity_scores + + release_entries = { + pdb_id: _scoring_entry( + pdb_id=pdb_id, + chain_id="B", + ligand_id=f"{pdb_id}__1__1.Z", + ligand_chain="Z", + pocket_number=20, + ) + for pdb_id in ["1abc", "2def"] + } + monkeypatch.setattr( + custom, + "_load_release_entry_views", + lambda _assets, *, pdb_ids: { + pdb_id: release_entries[pdb_id] for pdb_id in pdb_ids + }, + ) + alignment = tmp_path / "reverse_foldseek.parquet" + pd.DataFrame( + [ + { + "query_entry": pdb_id, + "target_entry": "model_with_underscore", + "query_chain_mapped": "B", + "target_chain_mapped": "A", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "lddt": 0.9, + "query_selected_residue_numbers": [20], + "target_selected_residue_numbers": [-1], + "selected_residue_identity_bits": b"\x01", + } + for pdb_id in release_entries + ] + ).to_parquet(alignment, index=False) + original_load = get_similarity_scores.Scorer.load_alignments + load_calls = [] + + def counted_load(self, *args, **kwargs): + load_calls.append((args, kwargs)) + return original_load(self, *args, **kwargs) + + monkeypatch.setattr( + get_similarity_scores.Scorer, + "load_alignments", + counted_load, + ) + + scores = custom.calculate_custom_protein_similarity_scores( + {"foldseek": alignment}, + assets=_custom_assets(tmp_path), + work_dir=tmp_path / "protein_score_work", + custom_chain_ids={"model_with_underscore_A"}, + ) + + assert len(load_calls) == 1 + assert set(scores["query_system"]) == { + "1abc__1__1.B__1.Z", + "2def__1__1.B__1.Z", + } + assert set(scores["target_system"]) == {"model_with_underscore_A"} + + +def test_write_custom_aligned_pocket_residues(tmp_path, monkeypatch): + plinder_entry = _scoring_entry( + pdb_id="1abc", + chain_id="B", + ligand_id="1abc__1__1.Z", + ligand_chain="Z", + pocket_number=20, + ) + system = next(iter(plinder_entry.systems.values())) + ligand = next(iter(system.ligands.values())) + plinder_entry.chains["C"] = ChainView(asym_id="C", auth_id="C", length=2) + plinder_entry.author_to_asym["C"] = "C" + system.protein_chains_asym_id.append("1.C") + system.pocket_residue_number_to_index["1.C"] = {30: 1} + ligand.protein_chains_asym_id.append("1.C") + ligand.pocket_residue_number_to_index["1.C"] = {30: 1} + monkeypatch.setattr( + custom, + "_load_release_entry_views", + lambda _assets, *, pdb_ids: {"1abc": plinder_entry}, + ) + foldseek_alignment = tmp_path / "reverse_foldseek.parquet" + pd.DataFrame( + [ + { + "query_entry": "1abc", + "target_entry": "model_with_underscore", + "query_chain_mapped": "B", + "target_chain_mapped": "A", + "source": "foldseek", + "query_selected_residue_numbers": [20], + "target_selected_residue_numbers": [42], + "selected_residue_identity_bits": b"\x01", + }, + { + "query_entry": "1abc", + "target_entry": "model_with_underscore", + "query_chain_mapped": "C", + "target_chain_mapped": "A", + "source": "foldseek", + "query_selected_residue_numbers": [30], + "target_selected_residue_numbers": [43], + "selected_residue_identity_bits": b"\x00", + }, + ] + ).to_parquet(foldseek_alignment, index=False) + mmseqs_alignment = tmp_path / "reverse_mmseqs.parquet" + pd.DataFrame( + [ + { + "query_entry": "1abc", + "target_entry": "model_with_underscore", + "query_chain_mapped": "B", + "target_chain_mapped": "A", + "source": "mmseqs", + "query_selected_residue_numbers": [20], + "target_selected_residue_numbers": [142], + "selected_residue_identity_bits": b"\x00", + } + ] + ).to_parquet(mmseqs_alignment, index=False) + protein_scores = tmp_path / "protein_scores.parquet" + pd.DataFrame( + [ + { + "query_system": "1abc__1__1.B__1.Z", + "query_ligand_id": "1abc__1__1.Z", + "target_system": "model_with_underscore_A", + "protein_mapping": "1.B:0.A", + "source": "foldseek", + "metric": "pocket_fident", + } + ] + ).to_parquet(protein_scores, index=False) + + output = custom.write_custom_aligned_pocket_residues( + {"foldseek": foldseek_alignment, "mmseqs": mmseqs_alignment}, + protein_scores=protein_scores, + assets=_custom_assets(tmp_path), + output_path=tmp_path / "aligned_pocket_residues.parquet", + ) + result = pd.read_parquet(output) + + assert result.to_dict("records") == [ + { + "plinder_system_id": "1abc__1__1.B__1.Z", + "plinder_ligand_id": "1abc__1__1.Z", + "plinder_entry_id": "1abc", + "plinder_chain_instance": "1.B", + "plinder_chain_asym_id": "B", + "plinder_residue_number": 20, + "custom_structure_id": "model_with_underscore", + "custom_chain_asym_id": "A", + "custom_residue_number": 42, + "residue_identical": True, + "source": "foldseek", + } + ] + + +def test_write_custom_sequence_link_tables_adds_ligand_chemistry(tmp_path): + manifest = tmp_path / "query_chains.parquet" + pd.DataFrame( + { + "structure_id": ["cq00000000", "cq00000001"], + "chain_asym_id": ["A", "A"], + "sequence_id": ["sample-1", "sample-2"], + "sequence_length": [120, 80], + } + ).to_parquet(manifest, index=False) + protein_scores = tmp_path / "protein_scores.parquet" + pd.DataFrame( + [ + { + "query_system": "1abc__1__1.B__1.Z", + "query_ligand_id": "1abc__1__1.Z", + "target_system": "cq00000000_A", + "protein_mapping": "1.B:0.A", + "protein_mapper": "mmseqs", + "source": "mmseqs", + "metric": "pocket_fident", + "similarity": 75, + }, + { + "query_system": "1abc__1__1.B__1.Z", + "query_ligand_id": "1abc__1__1.Z", + "target_system": "cq00000000_A", + "protein_mapping": "1.B:0.A", + "protein_mapper": "mmseqs", + "source": "mmseqs", + "metric": "pli_fident", + "similarity": 50, + }, + ] + ).to_parquet(protein_scores, index=False) + annotation = tmp_path / "annotation.parquet" + pd.DataFrame( + [ + { + "system_id": "1abc__1__1.B__1.Z", + "ligand_id": "1abc__1__1.Z", + "ligand_ccd_code": "ATP", + "ligand_unique_ccd_code": "ATP", + "ligand_smiles": None, + }, + { + "system_id": "1abc__1__1.B__1.Z", + "ligand_id": "9zzz__1__1.Z", + "ligand_ccd_code": "LIG", + "ligand_unique_ccd_code": "LIG", + "ligand_smiles": "CC", + }, + { + "system_id": "1abc__1__1.B__1.Z", + "ligand_id": "9zzz__1__1.Z", + "ligand_ccd_code": "LIG", + "ligand_unique_ccd_code": "LIG", + "ligand_smiles": "CCC", + }, + ] + ).to_parquet(annotation, index=False) + + links, best = custom.write_custom_sequence_link_tables( + protein_scores=protein_scores, + chain_manifest=manifest, + annotation_table=annotation, + output_path=tmp_path / "sequence_links.parquet", + best_output_path=tmp_path / "best_sequence_links.parquet", + ) + + link_rows = pd.read_parquet(links) + assert link_rows.loc[0, "sequence_id"] == "sample-1" + assert link_rows.loc[0, "plinder_pdb_id"] == "1abc" + assert link_rows.loc[0, "plinder_ligand_ccd_code"] == "ATP" + assert link_rows.loc[0, "pocket_fident"] == 75 + assert link_rows.loc[0, "pli_fident"] == 50 + assert pd.isna(link_rows.loc[0, "plinder_ligand_smiles"]) + best_rows = pd.read_parquet(best) + assert best_rows["sequence_id"].tolist() == ["sample-1", "sample-2"] + assert pd.isna(best_rows.loc[1, "plinder_system_id"]) + + missing_annotation = tmp_path / "missing_annotation.parquet" + missing_chemistry = pd.read_parquet(annotation) + missing_chemistry["system_id"] = "9zzz__1__1.B__1.Z" + missing_chemistry.to_parquet(missing_annotation, index=False) + with pytest.raises(ValueError, match="no row for scored PLINDER ligands"): + custom.write_custom_sequence_link_tables( + protein_scores=protein_scores, + chain_manifest=manifest, + annotation_table=missing_annotation, + output_path=tmp_path / "missing_sequence_links.parquet", + best_output_path=tmp_path / "missing_best_sequence_links.parquet", + ) + + +def test_add_sequence_ids_to_aligned_pocket_residues(tmp_path): + manifest = tmp_path / "query_chains.parquet" + pd.DataFrame( + { + "structure_id": ["cq00000000"], + "sequence_id": ["original.sample"], + } + ).to_parquet(manifest, index=False) + residues = tmp_path / "aligned_pocket_residues.parquet" + pd.DataFrame( + { + "custom_structure_id": ["cq00000000"], + "custom_residue_number": [42], + } + ).to_parquet(residues, index=False) + + custom.add_sequence_ids_to_aligned_pocket_residues( + residues, + chain_manifest=manifest, + ) + + result = pd.read_parquet(residues) + assert result.to_dict("records") == [ + { + "sequence_id": "original.sample", + "custom_structure_id": "cq00000000", + "custom_residue_number": 42, + } + ] + + +def test_calculate_custom_interface_scores_uses_compact_maps(tmp_path, monkeypatch): + query_interface = InterfaceView( + id="model__1__1.A_1.C", + pdb_id="model", + biounit_id="1", + chain_1="1.A", + chain_2="1.C", + chain_1_residue_number_to_index={2: 1}, + chain_2_residue_number_to_index={3: 2}, + num_contact_residue_pairs=1, + ) + target_interface = InterfaceView( + id="1abc__1__1.B_1.D", + pdb_id="1abc", + biounit_id="1", + chain_1="1.B", + chain_2="1.D", + chain_1_residue_number_to_index={20: 1}, + chain_2_residue_number_to_index={30: 2}, + num_contact_residue_pairs=1, + ) + query = EntryView( + pdb_id="model", + chains={ + chain: ChainView(asym_id=chain, auth_id=chain, length=3) + for chain in ["A", "C"] + }, + systems={}, + author_to_asym={"A": "A", "C": "C"}, + interfaces={query_interface.id: query_interface}, + ) + target = EntryView( + pdb_id="1abc", + chains={ + chain: ChainView(asym_id=chain, auth_id=chain, length=3) + for chain in ["B", "D"] + }, + systems={}, + author_to_asym={"B": "B", "D": "D"}, + interfaces={target_interface.id: target_interface}, + ) + monkeypatch.setattr( + custom, + "_load_release_entry_views", + lambda _assets, *, pdb_ids: {"1abc": target}, + ) + alignment = tmp_path / "interface_foldseek.parquet" + pd.DataFrame( + [ + { + "query_entry": "model", + "target_entry": "1abc", + "query_chain_mapped": query_chain, + "target_chain_mapped": target_chain, + "source": "foldseek", + "query_selected_residue_numbers": [query_number], + "target_selected_residue_numbers": [target_number], + } + for query_chain, target_chain, query_number, target_number in [ + ("A", "B", 2, 20), + ("C", "D", 3, 30), + ] + ] + ).to_parquet(alignment, index=False) + + scores = custom.calculate_custom_interface_similarity_scores( + {"foldseek": alignment}, + annotations=_custom_annotations(tmp_path, query), + assets=_custom_assets(tmp_path), + ) + + assert len(scores) == 1 + assert scores.loc[0, "similarity"] == 100 + assert scores.loc[0, "query_system"] == query_interface.id + assert scores.loc[0, "target_system"] == target_interface.id diff --git a/tests/core/test_data_loader.py b/tests/core/test_data_loader.py index 9f2d7ad54..9a57f4079 100644 --- a/tests/core/test_data_loader.py +++ b/tests/core/test_data_loader.py @@ -1,7 +1,28 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -def test_data_loader(read_plinder_mount): +def test_data_loader(cached_plinder_system): from plinder.core.loader import PlinderDataset + from plinder.core.loader.dataset import get_torch_loader - ds = PlinderDataset(split="removed", use_alternate_structures=False) - assert len(ds[0]) + system = cached_plinder_system("19hc__1__1.B__1.T") + ds = PlinderDataset( + filters=[("system_id", "==", "19hc__1__1.B__1.T")], + system_factory=lambda _system_id: system, + ) + assert len(ds) == 1 + item = ds[0] + assert set(item) == { + "system_id", + "holo_structure", + "features_and_coords", + "path", + } + + batch = next(iter(get_torch_loader(ds, batch_size=1, num_workers=0))) + assert set(batch) == { + "system_ids", + "holo_structures", + "features_and_coords", + "paths", + } + assert batch["system_ids"] == ["19hc__1__1.B__1.T"] diff --git a/tests/core/test_dataclass.py b/tests/core/test_dataclass.py index e35590e9d..24e792d33 100644 --- a/tests/core/test_dataclass.py +++ b/tests/core/test_dataclass.py @@ -4,20 +4,16 @@ ) -def test_stringify_dataclass(read_plinder_mount): - from plinder.core import PlinderSystem - - system_id = "19hc__1__1.A_1.B__1.V_1.X_1.Y" - system = PlinderSystem(system_id=system_id) +def test_stringify_dataclass(cached_plinder_system): + system_id = "1avd__1__1.A__1.C" + system = cached_plinder_system(system_id) struct = system.holo_structure assert isinstance(stringify_dataclass(struct), str) -def test_markdown_repr(read_plinder_mount): - from plinder.core import PlinderSystem - - system_id = "19hc__1__1.A_1.B__1.V_1.X_1.Y" - system = PlinderSystem(system_id=system_id) +def test_markdown_repr(cached_plinder_system): + system_id = "1avd__1__1.A__1.C" + system = cached_plinder_system(system_id) struct = system.holo_structure markdown = atom_array_summary_markdown_repr(struct.protein_atom_array) assert isinstance(markdown, str) diff --git a/tests/core/test_files.py b/tests/core/test_files.py new file mode 100644 index 000000000..7f4d82974 --- /dev/null +++ b/tests/core/test_files.py @@ -0,0 +1,73 @@ +import hashlib +import json +import os +from errno import EXDEV +from pathlib import Path + +import pytest + +from plinder.core.utils.files import ( + file_sha256, + link_or_copy_file, + read_json_cache, + write_json_atomic, +) + + +def test_file_sha256_streams_multiple_chunks(tmp_path): + content = b"plinder" * 400_000 + path = tmp_path / "source" + path.write_bytes(content) + assert file_sha256(path) == hashlib.sha256(content).hexdigest() + + +@pytest.mark.parametrize("content", [None, "broken", "[]", "null", '"text"']) +def test_unusable_json_cache_is_a_miss(tmp_path, content): + path = tmp_path / "marker.json" + if content is not None: + path.write_text(content) + assert read_json_cache(path) is None + + +def test_write_json_atomic_replaces_marker(tmp_path): + path = tmp_path / "nested" / "marker.json" + write_json_atomic(path, {"state": "pending"}) + write_json_atomic(path, {"state": "complete"}) + assert read_json_cache(path) == {"state": "complete"} + assert list(path.parent.iterdir()) == [path] + + +def test_failed_json_install_preserves_marker(tmp_path, monkeypatch): + path = tmp_path / "marker.json" + write_json_atomic(path, {"state": "complete"}) + + def fail_replace(self, target): + raise OSError("install failed") + + monkeypatch.setattr(Path, "replace", fail_replace) + with pytest.raises(OSError, match="install failed"): + write_json_atomic(path, {"state": "pending"}) + assert json.loads(path.read_text()) == {"state": "complete"} + assert list(tmp_path.iterdir()) == [path] + + +def test_link_or_copy_file_copies_across_filesystems(tmp_path, monkeypatch): + source, target = tmp_path / "source", tmp_path / "target" + source.write_bytes(b"immutable archive") + + def cross_device(*args): + raise OSError(EXDEV, "cross-device link") + + monkeypatch.setattr(os, "link", cross_device) + link_or_copy_file(source, target) + assert target.read_bytes() == source.read_bytes() + assert target.stat().st_ino != source.stat().st_ino + + +def test_link_or_copy_file_does_not_overwrite_existing_file(tmp_path): + source, target = tmp_path / "source", tmp_path / "target" + source.write_bytes(b"new") + target.write_bytes(b"old") + with pytest.raises(FileExistsError): + link_or_copy_file(source, target) + assert target.read_bytes() == b"old" diff --git a/tests/core/test_gcs.py b/tests/core/test_gcs.py deleted file mode 100644 index a029eb194..000000000 --- a/tests/core/test_gcs.py +++ /dev/null @@ -1,109 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -import os - -import pytest -from omegaconf import DictConfig -from plinder.core.utils import gcs - - -class _Blob: - def __init__(self, name): - self.name = name - - def download_as_bytes(self): - return b"test" - - def download_to_filename(self, local_path): - pass - - -class _Bucket: - def __init__(self, name): - self.name = name - - def blob(self, name): - return _Blob(name) - - def list_blobs(self, prefix): - return [] - - -CONF = DictConfig( - { - "data": { - "plinder_bucket": "plinder", - } - } -) - - -@pytest.fixture -def mock_buckets(monkeypatch): - monkeypatch.setattr( - "plinder.core.utils.gcs.BUCKETS", - { - "plinder": _Bucket("plinder"), - "plinder-test": _Bucket("plinder-test"), - }, - ) - - -def test_download_as_str(mock_buckets): - assert gcs.download_as_str(gcs_path="gs://plinder/test", cfg=CONF) == "test" - - -def test_download_to_file(mock_buckets, tmp_path): - gcs.download_to_file( - gcs_path="gs://plinder/test", - local_path=(tmp_path / "afile.txt").as_posix(), - cfg=CONF, - ) - - -def test_download_many(mock_buckets, tmp_path): - gcs_paths = [ - "gs://plinder/afile.txt", - "gs://plinder/bfile.txt", - ] - local_paths = [ - (tmp_path / "afile.txt").as_posix(), - (tmp_path / "bfile.txt").as_posix(), - ] - gcs.download_many(gcs_paths=gcs_paths, local_paths=local_paths, cfg=CONF) - - -def test_list_dir(mock_buckets): - assert isinstance(gcs.list_dir(gcs_path="gs://plinder/test", cfg=CONF), list) - - -def test_real_download(): - gcs.download_as_str( - gcs_path="gs://plinder/2024-04/v1/README.md", cfg=CONF - ).startswith("plinder-data") - - -def test_real_list_dir(): - assert len(gcs.list_dir(gcs_path="gs://plinder/2024-04/v1/", cfg=CONF)) - - -def test_real_download_many(tmp_path): - gcs_paths = [ - "gs://plinder/2024-04/v1/README.md", - "gs://plinder/2024-04/v1/README.md", - ] - local_paths = [ - (tmp_path / "afile.txt").as_posix(), - (tmp_path / "bfile.txt").as_posix(), - ] - for path in local_paths: - assert not os.path.exists(path) - gcs.download_many(gcs_paths=gcs_paths, local_paths=local_paths, cfg=CONF) - for path in local_paths: - assert os.path.exists(path) - - -def test_default_behavior(): - assert gcs.download_as_str(gcs_path="gs://plinder/2024-04/v1/README.md").startswith( - "plinder-data" - ) diff --git a/tests/core/test_r2.py b/tests/core/test_http.py similarity index 52% rename from tests/core/test_r2.py rename to tests/core/test_http.py index 8d8ba4288..9320c22a3 100644 --- a/tests/core/test_r2.py +++ b/tests/core/test_http.py @@ -1,7 +1,4 @@ -import base64 -import gzip -import hashlib -import json +import os from functools import partial from http.server import SimpleHTTPRequestHandler, ThreadingHTTPServer from pathlib import Path @@ -9,16 +6,16 @@ from types import SimpleNamespace import pytest + from plinder.core.utils import cpl -from plinder.core.utils import r2 as dataset +from plinder.core.utils import http as dataset @pytest.fixture def mirror(tmp_path, monkeypatch): origin = tmp_path / "origin" - release = origin / "2024-06/v2" + release = origin / "PLINDER-2026-09" release.mkdir(parents=True) - records = [] for key, data in [ ("systems/ab.zip", b"archive"), ("scores/a.parquet", b"one"), @@ -27,39 +24,44 @@ def mirror(tmp_path, monkeypatch): path = release / key path.parent.mkdir(exist_ok=True) path.write_bytes(data) - records.append( - { - "key": key, - "size": len(data), - "md5": base64.b64encode(hashlib.md5(data).digest()).decode(), - } - ) - (release / "manifest.jsonl.gz").write_bytes( - gzip.compress(("\n".join(map(json.dumps, records))).encode()) - ) + os.utime(path, (1700000000, 1700000000)) + requests = [] + + class Handler(SimpleHTTPRequestHandler): + def log_message(self, *args): + pass + + def do_HEAD(self): + requests.append(("HEAD", self.path)) + super().do_HEAD() + + def do_GET(self): + requests.append(("GET", self.path)) + super().do_GET() + server = ThreadingHTTPServer( - ("127.0.0.1", 0), partial(SimpleHTTPRequestHandler, directory=str(origin)) + ("127.0.0.1", 0), partial(Handler, directory=str(origin)) ) thread = Thread(target=server.serve_forever, daemon=True) thread.start() cfg = SimpleNamespace( data=SimpleNamespace( plinder_bucket="plinder", - plinder_release="2024-06", - plinder_iteration="v2", + plinder_release="2026-09", + plinder_release_number="", plinder_dir=str(tmp_path / "cache"), - plinder_remote=f"http://127.0.0.1:{server.server_port}/2024-06/v2", + plinder_remote=f"http://127.0.0.1:{server.server_port}/PLINDER-2026-09", force_update=False, ) ) monkeypatch.setattr(cpl, "get_config", lambda: cfg) monkeypatch.delenv("PLINDER_OFFLINE", raising=False) - cpl.manifest.cache_clear() + cfg.requests = requests + monkeypatch.delenv("PLINDER_OFFLINE_MODE", raising=False) yield cfg, release server.shutdown() server.server_close() thread.join() - cpl.manifest.cache_clear() def test_directory_download_and_truncated_cache_repair(mirror): @@ -72,21 +74,28 @@ def test_directory_download_and_truncated_cache_repair(mirror): assert not (Path(cfg.data.plinder_dir) / "systems/ab.zip").exists() -def test_archive_listing_without_download(mirror): +def test_directory_download_prunes_parquet_files_the_release_dropped(mirror): cfg, _ = mirror - root = cpl.get_plinder_path(rel="systems", download=False) - paths = cpl.list_zip_paths("systems") - assert paths == [root / "ab.zip"] - assert not paths[0].exists() - assert cpl.get_plinder_paths(paths=paths) == paths - assert paths[0].read_bytes() == b"archive" + cache = Path(cfg.data.plinder_dir) + stale = cache / "scores/old.parquet" + stale.parent.mkdir(parents=True) + stale.write_bytes(b"stale") + (cache / "scores/notes.txt").write_text("kept") + elsewhere = cache / "other/x.parquet" + elsewhere.parent.mkdir() + elsewhere.write_bytes(b"kept") + + path = cpl.get_plinder_path(rel="scores") + + assert sorted(p.name for p in path.glob("*.parquet")) == ["a.parquet", "b.parquet"] + assert (path / "notes.txt").read_text() == "kept" + assert elsewhere.read_bytes() == b"kept" def test_small_batch_failure_propagates(mirror): - cfg, origin = mirror - (origin / "systems/ab.zip").write_bytes(b"corrupt") - with pytest.raises(ValueError, match="checksum"): - cpl.get_plinder_path(rel="systems/ab.zip") + cfg, _ = mirror + with pytest.raises(FileNotFoundError): + cpl.download_paths(paths=[Path(cfg.data.plinder_dir) / "systems/missing.zip"]) assert not (Path(cfg.data.plinder_dir) / "systems/ab.zip").exists() @@ -94,7 +103,6 @@ def test_offline_does_not_access_network(mirror, monkeypatch): monkeypatch.setenv("PLINDER_OFFLINE", "true") monkeypatch.setattr(cpl, "_get_client", lambda: pytest.fail("network")) assert isinstance(cpl.get_plinder_path(rel="missing"), Path) - assert cpl.list_zip_paths("systems") == [] @pytest.mark.parametrize( @@ -105,10 +113,13 @@ def test_path_traversal_rejected(mirror, rel): cpl.get_plinder_path(rel=rel) -def test_unsupported_release_rejected(mirror): +@pytest.mark.parametrize( + "release", [("2024-06", "v2"), ("2026-09", "1"), ("2026-9", ""), ("2026-13", "")] +) +def test_unsupported_release_rejected(mirror, release): cfg, _ = mirror - cfg.data.plinder_iteration = "v1" - with pytest.raises(ValueError, match="2024-06/v2"): + cfg.data.plinder_release, cfg.data.plinder_release_number = release + with pytest.raises(ValueError, match="YYYY-MM"): cpl.get_plinder_path(rel="systems") @@ -117,53 +128,50 @@ def test_missing_file_fails(mirror): cpl.get_plinder_path(rel="missing") -def test_archive_extraction_and_repair(mirror): - from zipfile import ZipFile - - from plinder.core.utils import unpack - - cfg, origin = mirror - cfg.data.systems = "systems" - cfg.context = SimpleNamespace(system_ids=[], pdb_ids=[], two_char_codes=["ab"]) - archive = origin / "systems/ab.zip" - with ZipFile(archive, "w") as stream: - stream.writestr("example/protein.cif", "structure") - payload = archive.read_bytes() - record = { - "key": "systems/ab.zip", - "size": len(payload), - "md5": base64.b64encode(hashlib.md5(payload).digest()).decode(), - } - (origin / "manifest.jsonl.gz").write_bytes( - gzip.compress(json.dumps(record).encode()) - ) - unpack.get_zips_to_unpack(kind="systems", cfg=cfg) - root = Path(cfg.data.plinder_dir) / "systems" - assert (root / "example/protein.cif").read_text() == "structure" - assert (root / "ab_done").exists() - (root / "ab.zip").write_bytes(b"broken") - cpl.download_paths(paths=[root / "ab.zip"]) - assert not (root / "ab_done").exists() - - -def test_cached_same_size_edit_requires_force_update(mirror, monkeypatch): +def test_same_size_local_edit_preserving_mtime_requires_force_update(mirror): cfg, _ = mirror path = cpl.get_plinder_path(rel="scores/a.parquet") path.write_bytes(b"bad") + os.utime(path, (1700000000, 1700000000)) assert cpl.get_plinder_path(rel="scores/a.parquet").read_bytes() == b"bad" cfg.data.force_update = True assert cpl.get_plinder_path(rel="scores/a.parquet").read_bytes() == b"one" -def test_failed_checksum_preserves_existing_cache(mirror): +def test_same_size_server_hotfix_is_fetched_without_force_update(mirror): cfg, origin = mirror path = cpl.get_plinder_path(rel="scores/a.parquet") - (origin / "scores/a.parquet").write_bytes(b"bad") - cfg.data.force_update = True - with pytest.raises(ValueError, match="checksum"): - cpl.get_plinder_path(rel="scores/a.parquet") - assert path.read_bytes() == b"one" - assert list(path.parent.iterdir()) == [path] + source = origin / "scores/a.parquet" + source.write_bytes(b"new") + os.utime(source, (1700000010, 1700000010)) + + assert not cfg.data.force_update + assert cpl.get_plinder_path(rel="scores/a.parquet").read_bytes() == b"new" + assert path.stat().st_mtime == source.stat().st_mtime + + +def test_directory_listing_refreshes_added_and_removed_files(mirror): + _, origin = mirror + path = cpl.get_plinder_path(rel="scores") + (origin / "scores/a.parquet").unlink() + (origin / "scores/c.parquet").write_bytes(b"new") + + assert cpl.get_plinder_path(rel="scores") == path + assert sorted(p.name for p in path.glob("*.parquet")) == ["b.parquet", "c.parquet"] + + +def test_encoded_nested_paths_and_empty_directory(mirror): + _, origin = mirror + shard = origin / "alignments" / "alignment_type=mmseqs" / "shard=a b%.parquet" + shard.parent.mkdir(parents=True) + shard.write_bytes(b"data") + (origin / "empty").mkdir() + + assert ( + cpl.get_plinder_path(rel="alignments") + / shard.relative_to(origin / "alignments") + ).read_bytes() == b"data" + assert cpl.get_plinder_path(rel="empty").is_dir() def test_native_cloudpath_listing_and_download(mirror, tmp_path): @@ -193,19 +201,15 @@ def test_cache_symlink_escape_is_rejected(mirror, tmp_path): assert not (outside / "a.parquet").exists() -def test_force_update_fetches_manifest_once(mirror, monkeypatch): +def test_force_update_fetches_metadata_once_per_file(mirror): cfg, _ = mirror - actual = dataset.manifest.__wrapped__ - calls = [] - - def tracked(remote): - calls.append(remote) - return actual(remote) - - monkeypatch.setattr(dataset, "manifest", tracked) cfg.data.force_update = True cpl.get_plinder_path(rel="scores") - assert len(calls) == 1 + for name in ["a", "b"]: + assert ( + cfg.requests.count(("HEAD", f"/PLINDER-2026-09/scores/{name}.parquet")) == 1 + ) + assert all("manifest" not in url for _, url in cfg.requests) def test_cached_file_is_not_read_or_transferred(mirror, monkeypatch): @@ -229,12 +233,6 @@ def test_interrupted_native_transfer_restarts(tmp_path, monkeypatch): from http.server import BaseHTTPRequestHandler payload = b"abcdef" * 500000 - row = { - "key": "archive.zip", - "size": len(payload), - "md5": base64.b64encode(hashlib.md5(payload).digest()).decode(), - } - listing = gzip.compress(json.dumps(row).encode()) requests = [] class Handler(BaseHTTPRequestHandler): @@ -243,23 +241,20 @@ def log_message(self, *args): def do_HEAD(self): self.send_response(200) + self.send_header("Content-Length", str(len(payload))) self.end_headers() def do_GET(self): - if self.path.endswith("manifest.jsonl.gz"): - data = listing - else: - requests.append(self.headers.get("Range")) - data = payload + requests.append(self.headers.get("Range")) self.send_response(200) - self.send_header("Content-Length", str(len(data))) + self.send_header("Content-Length", str(len(payload))) self.end_headers() - if data is payload and len(requests) == 1: - self.wfile.write(data[:1500000]) + if len(requests) == 1: + self.wfile.write(payload[:1500000]) self.wfile.flush() self.connection.shutdown(socket.SHUT_WR) else: - self.wfile.write(data) + self.wfile.write(payload) server = ThreadingHTTPServer(("127.0.0.1", 0), Handler) thread = Thread(target=server.serve_forever, daemon=True) @@ -276,48 +271,28 @@ def do_GET(self): server.server_close() -def test_full_download_includes_database_metadata(tmp_path, monkeypatch): - from dataclasses import asdict - - from omegaconf import DictConfig - from plinder.core.index import utils - from plinder.core.utils.config import DataConfig - - cfg = SimpleNamespace( - data=DictConfig(asdict(DataConfig(plinder_mount=str(tmp_path)))) - ) - requested = [] - - def download(*, rel, **kwargs): - requested.append(rel) - return tmp_path / rel - - monkeypatch.setattr(utils, "get_config", lambda **kwargs: cfg) - monkeypatch.setattr(cpl, "get_plinder_path", download) - monkeypatch.setattr(utils, "get_zips_to_unpack", lambda **kwargs: {}) - utils.download_plinder_cmd(["--yes"]) - assert "dbs" in requested - - -@pytest.mark.parametrize("resource", ["manifest", "object"]) @pytest.mark.parametrize( - "failure", ["503", "stall_headers", "stall_body", "exhausted", "404", "malformed"] + "resource,failure", + [ + (resource, failure) + for resource in ["metadata", "listing", "object"] + for failure in [ + "503", + "stall_headers", + "stall_body", + "exhausted", + "404", + "truncated", + ] + if resource != "metadata" or failure not in {"stall_body", "truncated"} + ], ) def test_download_recovery(tmp_path, monkeypatch, resource, failure): from http.server import BaseHTTPRequestHandler from threading import Event - from urllib.error import HTTPError payload = b"dataset" - listing = gzip.compress( - json.dumps( - { - "key": "data", - "size": len(payload), - "md5": base64.b64encode(hashlib.md5(payload).digest()).decode(), - } - ).encode() - ) + listing = b'Index of /data' release_stall = Event() requests = [] original_timeout = dataset._TimeoutHandler.http_request @@ -335,31 +310,40 @@ class Handler(BaseHTTPRequestHandler): def log_message(self, *args): pass - def do_HEAD(self): - self.send_error(503) # Bootstrap must use GET, not hide this as missing. - - def do_GET(self): - is_manifest = self.path.endswith("manifest.jsonl.gz") - selected = is_manifest == (resource == "manifest") + def respond(self, head=False): + is_listing = self.path == "/" + selected = ( + head + if resource == "metadata" + else not head and is_listing == (resource == "listing") + ) if selected: requests.append(self.path) - fail = selected and (len(requests) == 1 or failure in {"404", "exhausted"}) + fail = selected and ( + len(requests) == 1 or failure in {"404", "exhausted", "truncated"} + ) if fail and failure in {"503", "404", "exhausted"}: self.send_error(503 if failure == "exhausted" else int(failure)) return if fail and failure == "stall_headers": release_stall.wait(5) return - data = listing if is_manifest else payload - if fail and failure == "malformed": - data = b"invalid" # Same length as the object: checksum must reject it. + data = listing if is_listing else payload self.send_response(200) self.send_header("Content-Length", str(len(data))) self.end_headers() + if head: + return if fail and failure == "stall_body": release_stall.wait(5) return - self.wfile.write(data) + self.wfile.write(data[:-1] if fail and failure == "truncated" else data) + + def do_HEAD(self): + self.respond(head=True) + + def do_GET(self): + self.respond() server = ThreadingHTTPServer(("127.0.0.1", 0), Handler) thread = Thread(target=server.serve_forever, daemon=True) @@ -369,17 +353,20 @@ def do_GET(self): def download(): client = dataset.ReleaseClient(f"http://127.0.0.1:{server.server_port}") + if resource == "listing": + list(client.path().iterdir()) client.path("data").download_to(destination) try: - if failure in {"404", "malformed", "exhausted"}: - error = ( - (ValueError, gzip.BadGzipFile) if failure == "malformed" else HTTPError - ) + if failure in {"404", "exhausted", "truncated"}: + from cloudpathlib.exceptions import CloudPathNotExistsError + + error = (OSError, dataset.HTTPException, CloudPathNotExistsError) with pytest.raises(error): download() - assert len(requests) == (3 if failure == "exhausted" else 1) + assert len(requests) == (1 if failure == "404" else 3) assert destination.read_bytes() == b"existing" + assert list(tmp_path.iterdir()) == [destination] else: download() assert len(requests) == 2 @@ -389,4 +376,57 @@ def download(): server.shutdown() server.server_close() thread.join() - dataset.manifest.cache_clear() + + +def test_listing_ignores_navigation_and_escaping_links(mirror, monkeypatch): + cfg, _ = mirror + client = cpl._get_client() + original_open = client.opener.open + + def open_index(request): + response = original_open(request) + if request.full_url.endswith("/scores/"): + from io import BytesIO + + response.read = BytesIO( + b"Index of /scores/" + b'parentsort' + b'external' + b'absoluteescape' + b'encoded escape' + b'ab' + ).read + return response + + monkeypatch.setattr(client.opener, "open", open_index) + assert {p.name for p in client.path("scores").iterdir()} == { + "a.parquet", + "b.parquet", + } + assert all( + "escape" not in url and "example.com" not in url for _, url in cfg.requests + ) + + +def test_invalid_listing_preserves_cached_parquet(mirror, monkeypatch): + cfg, _ = mirror + path = cpl.get_plinder_path(rel="scores") + monkeypatch.setattr(dataset._DirectoryIndex, "handle_data", lambda *args: None) + with pytest.raises(ValueError, match="directory index"): + cpl.get_plinder_path(rel="scores") + assert (path / "a.parquet").read_bytes() == b"one" + assert (path / "b.parquet").read_bytes() == b"two" + + +def test_empty_directory_cannot_prune_through_a_cache_symlink(mirror, tmp_path): + cfg, origin = mirror + (origin / "empty").mkdir() + root = Path(cfg.data.plinder_dir) + root.mkdir() + outside = tmp_path / "outside" + outside.mkdir() + (outside / "kept.parquet").write_bytes(b"kept") + (root / "empty").symlink_to(outside, target_is_directory=True) + with pytest.raises(ValueError): + cpl.get_plinder_path(rel="empty") + assert (outside / "kept.parquet").read_bytes() == b"kept" diff --git a/tests/core/test_index_utils.py b/tests/core/test_index_utils.py index 2bf46b64f..6de0e399c 100644 --- a/tests/core/test_index_utils.py +++ b/tests/core/test_index_utils.py @@ -4,6 +4,7 @@ from pathlib import Path import pytest + from plinder.core.index import utils @@ -22,7 +23,6 @@ def mock_path(*, rel: str = "", download: bool = False, force_progress: bool = F @pytest.fixture def mock_cpl(read_plinder_mount, monkeypatch): - # patch cpl at core.utils not core.index.utils because of unpack monkeypatch.setattr( "plinder.core.utils.cpl.get_plinder_path", mock_path, @@ -31,22 +31,11 @@ def mock_cpl(read_plinder_mount, monkeypatch): "plinder.core.utils.cpl.download_paths", lambda **kws: None, ) + yield + from plinder.core.utils import config -def test_get_plindex(mock_cpl): - df = utils.get_plindex() - assert len(df.index) == 57 - assert "pli_unique_qcov__50__strong__component" in df.columns - - -def test_get_manifest(mock_cpl): - df = utils.get_manifest() - assert len(df.index) == 57 - - -def test_load_entries(mock_cpl): - blob = utils.load_entries(two_char_codes=["9h"]) - assert len(blob) == 1 + config._config._clear() @pytest.mark.parametrize( @@ -54,9 +43,130 @@ def test_load_entries(mock_cpl): [ [], ["--release", "2024-04"], - ["--iteration", "v1"], - ["--release", "2024-06", "--iteration", "v2"], + ["--release-number", "2"], + ["--release", "2026-07", "--release-number", "2"], ], ) def test_download_cmd(args, mock_cpl): utils.download_plinder_cmd(args=args + ["-y"]) + + +def test_download_cmd_forwards_release_identity(mock_cpl, monkeypatch): + calls = [] + original_get_config = utils.get_config + + def track_config(**kwargs): + calls.append(kwargs.get("config")) + return original_get_config(**kwargs) + + monkeypatch.setattr(utils, "get_config", track_config) + + utils.download_plinder_cmd( + args=["--release", "2026-07", "--release-number", "2", "-y"] + ) + + assert calls == [ + { + "data": { + "plinder_release": "2026-07", + "plinder_release_number": "2", + } + } + ] + + +def test_download_cmd_does_not_fetch_source_mmcif_cache(mock_cpl, monkeypatch): + from plinder.core.utils import cpl + + requested = [] + + def track_path(**kwargs): + requested.append(kwargs.get("rel", "")) + return mock_path(**kwargs) + + monkeypatch.setattr(cpl, "get_plinder_path", track_path) + + utils.download_plinder_cmd(args=["-y"]) + + assert "index/annotation_table.parquet" in requested + assert "index/linked_apo_structures.parquet" in requested + assert "index/interface_apo_structures.parquet" in requested + assert not any(path.startswith("source_mmcifs") for path in requested) + + +def test_default_download_includes_covers_but_not_complete_scores( + mock_cpl, monkeypatch +): + from plinder.core.utils import cpl + + requested = [] + + def track_path(**kwargs): + requested.append(kwargs.get("rel", "")) + return mock_path(**kwargs) + + monkeypatch.setattr(cpl, "get_plinder_path", track_path) + monkeypatch.setattr("builtins.input", lambda prompt: "n") + + utils.download_plinder_cmd(args=[]) + + assert "ligand_sampling" in requested + assert "interface_sampling" in requested + assert "index/ligand_clusters.parquet" in requested + assert "index/interface_clusters.parquet" in requested + assert "protein_clusters/sequence.parquet" in requested + assert "protein_clusters/structure.parquet" in requested + assert "exports/ligand_similarity_scores.parquet" not in requested + assert "exports/interface_similarity_scores.parquet" not in requested + assert "exports/interface_half_similarity_scores.parquet" not in requested + assert "ligand_clusters" not in requested + assert "interface_clusters" not in requested + + +def test_download_uses_only_release_artifacts(mock_cpl, monkeypatch): + from plinder.core.utils import cpl + + requested = [] + + def track_path(**kwargs): + requested.append(kwargs.get("rel", "")) + return mock_path(**kwargs) + + monkeypatch.setattr(cpl, "get_plinder_path", track_path) + + utils.download_plinder_cmd(args=["-y"]) + + assert "alignment_cigars" in requested + assert "search_databases" in requested + assert not any(path == "scores" or path.startswith("scores/") for path in requested) + assert "entries" not in requested + assert "systems" not in requested + assert "links" not in requested + assert "linked_structures" not in requested + assert set(requested) <= { + path for path in utils.RELEASE_PATHS.values() if "{" not in path + } + + +def test_download_can_skip_large_artifact_groups(mock_cpl, monkeypatch): + from plinder.core.utils import cpl + + requested = [] + + def track_path(**kwargs): + requested.append(kwargs.get("rel", "")) + return mock_path(**kwargs) + + monkeypatch.setattr(cpl, "get_plinder_path", track_path) + monkeypatch.setattr("builtins.input", lambda prompt: "n") + + utils.download_plinder_cmd(args=[]) + + large_paths = { + utils.RELEASE_PATHS[artifact_name] + for _, artifact_names, large_download in utils._DOWNLOAD_GROUPS + if large_download + for artifact_name in artifact_names + } + assert requested + assert large_paths.isdisjoint(requested) diff --git a/tests/core/test_interface.py b/tests/core/test_interface.py new file mode 100644 index 000000000..963faa250 --- /dev/null +++ b/tests/core/test_interface.py @@ -0,0 +1,130 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import pandas as pd +import pytest +from biotite.structure.io import pdbx + +from plinder.core import PlinderInterface, PlinderRelease +from plinder.data.annotations.cif_utils import read_mmcif_file + + +@pytest.fixture +def interface_release(tmp_path) -> PlinderRelease: + index = tmp_path / "index" + index.mkdir() + system_id = "2y4i__1__1.A--1.B" + pd.DataFrame( + { + "entry_pdb_id": ["2y4i"], + "system_id": [system_id], + "system_biounit_id": ["1"], + "interface_chain_1": ["1.A"], + "interface_chain_2": ["1.B"], + "interface_chain_1_residue_numbers": [[22, 23]], + "interface_chain_1_residue_indices": [[0, 1]], + "interface_chain_2_residue_numbers": [[39]], + "interface_chain_2_residue_indices": [[0]], + "interface_num_contact_residue_pairs": [2], + } + ).to_parquet(index / "interface_annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i", "2y4i"], + "chain_asym_id": ["A", "B"], + "chain_sequence": ["AC", "DEF"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + return PlinderRelease(data_dir=tmp_path) + + +def test_interface_loads_annotation_sequences_and_residue_views( + interface_release, cif_2y4i, tmp_path +): + interface = PlinderInterface( + system_id="2y4i__1__1.A--1.B", + release=interface_release, + source_mmcif=cif_2y4i, + reconstruction_dir=tmp_path / "reconstructed", + ) + + assert interface.entry_pdb_id == "2y4i" + assert interface.biounit_id == "1" + assert interface.chains == ("1.A", "1.B") + assert interface.sequences == {"1.A": "AC", "1.B": "DEF"} + assert set(interface.chain_structures) == {"1.A", "1.B"} + assert all(len(atoms) > 0 for atoms in interface.chain_structures.values()) + assert set(interface.interface_residue_masks) == {"1.A", "1.B"} + assert len(interface.interface_structure) > 0 + assert set(interface.interface_structure.chain_id) == {"1.A", "1.B"} + + output = interface.reconstruct() + assert output == tmp_path / "reconstructed" / "interface.cif" + cif_file = read_mmcif_file(output) + block = cif_file[interface.system_id] + assert { + "entry", + "entity", + "entity_poly", + "entity_poly_seq", + "chem_comp", + "struct_asym", + "atom_site", + }.issubset(block) + atoms = pdbx.get_structure( + cif_file, + model=1, + use_author_fields=False, + include_bonds=True, + ) + assert len(set(atoms.chain_id.astype(str))) == 2 + assert set(block["atom_site"]["label_asym_id"].as_array(str)).issubset( + block["struct_asym"]["id"].as_array(str) + ) + assert set(block["atom_site"]["label_entity_id"].as_array(str)).issubset( + block["entity"]["id"].as_array(str) + ) + assert interface.interface_cif == output + with pytest.raises(FileExistsError, match="Refusing to overwrite"): + interface.reconstruct() + + +def test_interface_uses_explicit_release_for_default_reconstruction_dir( + interface_release, cif_2y4i +): + interface = PlinderInterface( + system_id="2y4i__1__1.A--1.B", + release=interface_release, + source_mmcif=cif_2y4i, + ) + + assert interface.reconstruction_dir == ( + interface_release.data_dir / "reconstructed_interfaces" / "2y4i__1__1.A--1.B" + ) + + +def test_interface_rejects_source_with_different_residue_numbering( + interface_release, cif_2y4i, tmp_path +): + interface = PlinderInterface( + system_id="2y4i__1__1.A--1.B", + release=interface_release, + source_mmcif=cif_2y4i, + reconstruction_dir=tmp_path / "reconstructed", + ) + annotation = interface.annotation.copy() + annotation["interface_chain_1_residue_numbers"] = [999, 23] + interface._annotation = annotation + + with pytest.raises(ValueError, match="do not match the release annotation"): + _ = interface.interface_residue_masks + + +def test_interface_reports_an_unknown_id(interface_release): + interface = PlinderInterface( + system_id="2y4i__1__1.A--1.Z", + release=interface_release, + ) + with pytest.raises(ValueError, match="is not in the release"): + _ = interface.annotation diff --git a/tests/core/test_linked_apo_system.py b/tests/core/test_linked_apo_system.py new file mode 100644 index 000000000..b9be69f1b --- /dev/null +++ b/tests/core/test_linked_apo_system.py @@ -0,0 +1,125 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import biotite.structure as struc +import numpy as np +import pandas as pd +import pytest +from biotite.structure.io import pdbx + +from plinder.core import PlinderSystem +from plinder.core.release import PlinderRelease +from plinder.data.annotations.cif_utils import read_mmcif_file + + +def test_reconstruct_linked_apo_writes_the_scored_assembly_chain( + cif_2y4i, tmp_path, monkeypatch +): + links_path = tmp_path / "index" / "linked_apo_structures.parquet" + links_path.parent.mkdir() + pd.DataFrame( + { + "reference_system_id": ["1abc__1__1.A__1.Z"], + "linked_structure_id": ["2y4i_B"], + "source_entry_id": ["2y4i"], + "source_chain_asym_id": ["B"], + "source_biounit_id": ["1"], + "source_chain_instance": ["1.B"], + "rank": [1], + } + ).to_parquet(links_path, index=False) + + def fetch(_release, name, **parameters): + assert name == "linked_apo_structures" + assert not parameters + return links_path + + monkeypatch.setattr(PlinderRelease, "fetch", fetch) + system = PlinderSystem( + system_id="1abc__1__1.A__1.Z", + reconstruction_dir=tmp_path / "reconstructed", + ) + assert system.linked_apo_structures["linked_structure_id"].tolist() == ["2y4i_B"] + + output = system.reconstruct_linked_apo(source_mmcif=cif_2y4i) + assert output == tmp_path / "reconstructed" / "linked_apo" / "2y4i_B.cif" + cif_file = read_mmcif_file(output) + block = cif_file["2y4i_B"] + assert { + "entry", + "entity", + "entity_poly", + "entity_poly_seq", + "chem_comp", + "struct_asym", + "atom_site", + }.issubset(block) + atoms = pdbx.get_structure( + cif_file, + model=1, + use_author_fields=False, + include_bonds=True, + ) + assert len(np.unique(atoms.chain_id)) == 1 + assert set(block["atom_site"]["label_asym_id"].as_array(str)).issubset( + block["struct_asym"]["id"].as_array(str) + ) + assert set(block["atom_site"]["label_entity_id"].as_array(str)).issubset( + block["entity"]["id"].as_array(str) + ) + + with pytest.raises(FileExistsError, match="Refusing to overwrite"): + system.reconstruct_linked_apo(source_mmcif=cif_2y4i) + + reference = atoms.copy() + reference.chain_id[:] = "1.A" + reference.coord += np.array([12.0, -7.0, 3.0]) + system.__dict__["receptor_structure"] = reference + superposed = system.superpose_linked_apo(source_mmcif=cif_2y4i) + superposed_atoms = pdbx.get_structure( + read_mmcif_file(superposed), + model=1, + use_author_fields=False, + include_bonds=True, + ) + reference_ca = reference[ + struc.filter_amino_acids(reference) & (reference.atom_name == "CA") + ] + superposed_ca = superposed_atoms[ + struc.filter_amino_acids(superposed_atoms) + & (superposed_atoms.atom_name == "CA") + ] + assert struc.rmsd(reference_ca, superposed_ca) < 1e-3 + + second_chain = reference.copy() + second_chain.chain_id[:] = "1.C" + system.__dict__["receptor_structure"] = struc.concatenate([reference, second_chain]) + with pytest.raises(ValueError, match="reference_chain is required"): + system.superpose_linked_apo( + source_mmcif=cif_2y4i, + output_cif=tmp_path / "ambiguous.cif", + ) + + +def test_reconstruct_linked_apo_reports_when_a_system_has_no_link( + tmp_path, monkeypatch +): + links_path = tmp_path / "linked_apo_structures.parquet" + pd.DataFrame( + { + "reference_system_id": pd.Series(dtype="string"), + "linked_structure_id": pd.Series(dtype="string"), + "source_entry_id": pd.Series(dtype="string"), + "source_chain_asym_id": pd.Series(dtype="string"), + "source_biounit_id": pd.Series(dtype="string"), + "source_chain_instance": pd.Series(dtype="string"), + "rank": pd.Series(dtype="int16"), + } + ).to_parquet(links_path, index=False) + monkeypatch.setattr(PlinderRelease, "fetch", lambda *_args, **_kwargs: links_path) + + system = PlinderSystem(system_id="1abc__1__1.A__1.Z") + assert system.linked_apo_structures.empty + with pytest.raises(ValueError, match="No linked apo structure"): + system.reconstruct_linked_apo() diff --git a/tests/core/test_reconstruct_scores.py b/tests/core/test_reconstruct_scores.py new file mode 100644 index 000000000..c2ad3a6c4 --- /dev/null +++ b/tests/core/test_reconstruct_scores.py @@ -0,0 +1,124 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.core import release +from plinder.core.scores import reconstruct +from plinder.core.scores.entries import LigandView + + +def test_prefetch_resolves_only_requested_alignment_shards(tmp_path, monkeypatch): + requested: list[str] = [] + + def get_plinder_path(*, rel: str) -> Path: + requested.append(rel) + path = tmp_path / rel + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + return path + + monkeypatch.setattr(release.cpl, "get_plinder_path", get_plinder_path) + + paths = reconstruct.prefetch_similarity_alignments( + [ + "1abc__1__1.A__1.L", + "2abd__1__1.B__1.M", + "3xyz__1__1.C__1.N", + ] + ) + + assert requested == [ + "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet", + "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=ab.parquet", + "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=xy.parquet", + "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=xy.parquet", + ] + assert paths["1abc"] == paths["2abd"] + assert paths["1abc"] != paths["3xyz"] + assert all("scores" not in path for path in requested) + + +def test_prefetch_requires_requested_shard_in_offline_cache(tmp_path, monkeypatch): + monkeypatch.setattr(release.cpl, "is_offline", lambda: True) + + with pytest.raises(FileNotFoundError, match="offline cache"): + reconstruct.prefetch_similarity_alignments( + ["1abc__1__1.A__1.L"], data_dir=tmp_path + ) + + +def test_prefetch_accepts_one_available_alignment_backend(tmp_path): + foldseek = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + foldseek.parent.mkdir(parents=True) + foldseek.touch() + + paths = reconstruct.prefetch_similarity_alignments( + ["1abc__1__1.A__1.L"], data_dir=tmp_path + ) + + assert paths == {"1abc": {"foldseek": foldseek}} + + +def test_prefetch_fetches_protein_score_shards_when_requested(tmp_path, monkeypatch): + requested: list[str] = [] + + def get_plinder_path(*, rel: str) -> Path: + requested.append(rel) + path = tmp_path / rel + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + return path + + monkeypatch.setattr(release.cpl, "get_plinder_path", get_plinder_path) + + reconstruct.prefetch_similarity_alignments( + ["1abc__1__1.A__1.L"], include_protein_scores=True + ) + + assert requested == [ + "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet", + "exports/protein_similarity_scores/alignment_type=foldseek/shard=ab.parquet", + "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=ab.parquet", + "exports/protein_similarity_scores/alignment_type=mmseqs/shard=ab.parquet", + ] + + +def test_canonical_ligand_resolver_materializes_only_requested_member(tmp_path): + archive = tmp_path / "ligand_archives" / "ab.parquet" + archive.parent.mkdir(parents=True) + pd.DataFrame( + { + "pdb_id": ["1abc", "2abc"], + "ligand_asym_id": ["L", "M"], + "sdf": [b"requested", b"other"], + } + ).to_parquet(archive, index=False) + + ligand = LigandView( + id="1abc__1__1.A__1.L__1.L", + pdb_id="1abc", + system_id="1abc__1__1.A__1.L", + instance_chain="1.L", + asym_id="L", + is_proper=True, + protein_chains_asym_id=["1.A"], + num_pocket_residues=1, + num_interactions=1, + num_unique_interactions=1, + ) + resolver = reconstruct._canonical_ligand_resolver( + release_root=tmp_path, + data_dir=tmp_path, + ) + + extracted = resolver(ligand) + + assert extracted == tmp_path / "ligand_archives/1abc/ligand_files/L.sdf" + assert extracted.read_text() == "requested" + assert not (tmp_path / "ligand_archives/2abc").exists() diff --git a/tests/core/test_release.py b/tests/core/test_release.py new file mode 100644 index 000000000..1ea45effc --- /dev/null +++ b/tests/core/test_release.py @@ -0,0 +1,113 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from pathlib import Path + +import pytest + +from plinder.core.release import RELEASE_PATHS, RELEASE_TABLES, PlinderRelease + + +def test_release_paths_are_relative_and_unique(): + paths = list(RELEASE_PATHS.values()) + assert len(paths) == len(set(paths)) + for path in paths: + assert not Path(path).is_absolute() + assert ".." not in Path(path).parts + + +def test_release_tables_have_artifact_row_description_and_key(): + assert RELEASE_TABLES["annotation"]["row_description"] == "ligand" + assert RELEASE_TABLES["annotation"]["primary_key"] == ("ligand_id",) + for table in RELEASE_TABLES.values(): + assert table["artifact"] in RELEASE_PATHS + assert table["row_description"] + assert table["primary_key"] + + +def test_ligand_mmp_pairs_are_a_release_table(): + assert RELEASE_PATHS["ligand_mmp_pairs"] == "index/ligand_mmp_pairs.parquet" + assert RELEASE_TABLES["ligand_mmp_pairs"]["primary_key"] == ( + "ligand_smiles_id_1", + "ligand_smiles_id_2", + "transformation", + "shared_core_smiles", + ) + + +def test_system_validation_is_a_release_table(): + assert RELEASE_PATHS["system_validation"] == "index/system_validation.parquet" + assert RELEASE_TABLES["system_validation"]["primary_key"] == ("system_id",) + + +def test_path_does_not_require_artifact_to_exist(tmp_path): + release = PlinderRelease(tmp_path) + assert release.path("annotation_table") == ( + tmp_path / "index" / "annotation_table.parquet" + ) + + +def test_parameterized_artifact_path(tmp_path): + release = PlinderRelease(tmp_path) + assert release.path( + "alignment_cigar_shard", + search_db="holo", + alignment_type="foldseek", + shard="ab", + ) == ( + tmp_path + / "alignment_cigars" + / "search_db=holo" + / "alignment_type=foldseek" + / "shard=ab.parquet" + ) + + +@pytest.mark.parametrize( + "parameters", + [ + {}, + {"search_db": "holo", "alignment_type": "foldseek"}, + { + "search_db": "../holo", + "alignment_type": "foldseek", + "shard": "ab", + }, + ], +) +def test_parameterized_artifact_rejects_missing_or_unsafe_values(tmp_path, parameters): + with pytest.raises(ValueError): + PlinderRelease(tmp_path).path("alignment_cigar_shard", **parameters) + + +def test_fetch_checks_explicit_local_artifact(tmp_path): + annotation = tmp_path / "index" / "annotation_table.parquet" + annotation.parent.mkdir() + annotation.touch() + release = PlinderRelease(tmp_path) + assert release.fetch("annotation_table") == annotation + + with pytest.raises(FileNotFoundError, match="entry_chains"): + release.fetch("entry_chains") + + +def test_fetch_accepts_directory(tmp_path): + ligand_scores = tmp_path / "ligand_scores" + ligand_scores.mkdir() + assert PlinderRelease(tmp_path).fetch("ligand_scores") == ligand_scores + + +def test_unknown_artifact_and_table_fail_clearly(tmp_path): + release = PlinderRelease(tmp_path) + with pytest.raises(KeyError, match="unknown release artifact"): + release.path("systems") + with pytest.raises(KeyError, match="unknown release artifact"): + release.path("splits") + with pytest.raises(KeyError, match="unknown release table"): + release.table("systems") + + +def test_external_source_mmcif_cache_is_not_a_release_artifact(tmp_path): + with pytest.raises(KeyError, match="unknown release artifact"): + PlinderRelease(tmp_path).path( + "source_mmcif", shard="ab", filename="1abc_v1-0.cif.gz" + ) diff --git a/tests/core/test_score_mapping.py b/tests/core/test_score_mapping.py new file mode 100644 index 000000000..a0cd19c85 --- /dev/null +++ b/tests/core/test_score_mapping.py @@ -0,0 +1,46 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from pathlib import Path + +import pandas as pd + +from plinder.core.scores.mapping import ( + expand_residue_positions, + pack_residue_identities, + unpack_residue_identities, +) + + +def test_residue_identity_bitset_roundtrip() -> None: + values = [True, False, True, True, False, False, True, False, True] + + packed = pack_residue_identities(values) + + assert packed == bytes([0b01001101, 0b00000001]) + assert unpack_residue_identities(packed, len(values)) == values + + +def test_expand_chain_relative_residue_positions(tmp_path: Path) -> None: + lookup = tmp_path / "alignment_chain_lookup.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "B"], + "selected_residue_numbers": [[10, 30], [101, 205]], + } + ).to_parquet(lookup, index=False) + compact = pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["B"], + "query_selected_residue_positions": [[2, 1]], + "target_selected_residue_positions": [[0, 2]], + } + ) + + expanded = expand_residue_positions(compact, chain_lookup=lookup) + + assert expanded.loc[0, "query_selected_residue_numbers"] == [30, 10] + assert expanded.loc[0, "target_selected_residue_numbers"] == [-1, 205] diff --git a/tests/core/test_smallmols_utils.py b/tests/core/test_smallmols_utils.py index 89bcc8682..e9ddc311c 100644 --- a/tests/core/test_smallmols_utils.py +++ b/tests/core/test_smallmols_utils.py @@ -1,5 +1,7 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import numpy as np +import pandas as pd import pytest from rdkit import Chem @@ -7,72 +9,519 @@ @pytest.mark.parametrize( ["smiles", "num_problems"], [ - ["CC(=O)OCCN(C)(C)C", 0], # AtomValenceException - ["c1ccnc1", 0], # KekulizeException + # positive controls: peppr repairs the issue, so no problems remain + ["CC(=O)OCCN(C)(C)C", 0], # AtomValenceException, fixed via onium charge + ["c1ccnc1", 0], # KekulizeException, fixed by adding [nH] + # negative controls: peppr TOLERATES main-group over-valence (does not + # raise) but cannot neutralize it, so one residual problem is still found + ["[B]12[B]3[B]4[B]1[B]5[B]6[B]2[B]3[B]45C6", 1], # boron cage: over-valent B + ["[Be](C)(C)(C)C", 1], # over-valent beryllium centre, no 2-centre-bond fix ], ) def test_valence_issue_handling(smiles, num_problems): - from plinder.core.structure.smallmols_utils import fix_valency_issues + # TODO(peppr): use the vendored sanitize the pipeline uses (boron/main-group + # over-valence fixes not yet in a released peppr). Revert to + # `from peppr import sanitize as peppr_sanitize` once upstream. + from plinder.core.utils.sanitize import sanitize as peppr_sanitize mol = Chem.MolFromSmiles(smiles, sanitize=False) - mol = fix_valency_issues(mol) + peppr_sanitize(mol) problems = Chem.DetectChemistryProblems(mol) assert len(problems) == num_problems @pytest.mark.parametrize( - ["smiles", "num_charged_atoms"], + "smiles", [ - ["CC(=O)OCCN(C)(C)C", 0], - ["[O-]C(=[O])CC[NH+](C)(C)", 0], - ["[O-]C(=[OH+])CC[NH+](C)(C)", 0], - ["OC(=[O])CC[N+](C)(C)(C)", 1], - ["[O-]C(=[O])CC[N+](C)(C)(C)", 2], - ["[O-]C(=[O])C.C[N+](C)(C)(C)", 2], + "[B]12[B]3[B]4[B]1[B]5[B]6[B]2[B]3[B]45C6", # boron cage + "[Be](C)(C)(C)C", # over-valent beryllium ], ) -def test_uncharge_mol(smiles, num_charged_atoms): - from plinder.core.structure.smallmols_utils import uncharge_mol +def test_mol_from_smiles_tolerates_overvalence(smiles): + """mol_from_smiles keeps over-valent main-group SMILES that strict rejects. - mol = Chem.MolFromSmiles(smiles, sanitize=False) - mol = uncharge_mol(mol) - assert ( - sum([at.GetFormalCharge() != 0 for at in mol.GetAtoms()]) == num_charged_atoms - ) + Strict ``Chem.MolFromSmiles`` returns None for these, which would silently + drop the ligand from descriptors/fingerprints; the tolerant helper keeps it. + """ + from plinder.core.utils.sanitize import mol_from_smiles + + assert Chem.MolFromSmiles(smiles) is None # strict rejects + assert mol_from_smiles(smiles) is not None # tolerant keeps + + +@pytest.mark.parametrize( + ["smiles", "expected_stereo"], + [ + ["O=C(O)/C=C/C(=O)O", Chem.BondStereo.STEREOE], # fumarate (trans, E) + ["O=C(O)/C=C\\C(=O)O", Chem.BondStereo.STEREOZ], # maleate (cis, Z) + ], +) +def test_mol_from_smiles_perceives_double_bond_ez(smiles, expected_stereo): + """mol_from_smiles perceives double-bond E/Z, matching Chem.MolFromSmiles. + + The sanitize=False parse skips RDKit's assignStereochemistry finalization, so + the helper re-runs it โ€” otherwise fumarate and maleate collapse to one + identity (their C=C would be Unspecified). + """ + from plinder.core.utils.sanitize import mol_from_smiles + + # the stereogenic C=C (there are also carbonyls, which stay STEREONONE) + ez = [ + b.GetStereo() + for b in mol_from_smiles(smiles).GetBonds() + if b.GetBondType() == Chem.BondType.DOUBLE + and b.GetStereo() != Chem.BondStereo.STEREONONE + ] + assert ez == [expected_stereo] @pytest.mark.parametrize( - ["smiles", "inchikey", "remove_stereo"], + ["s1", "s2"], [ - ["CC/C=C/Cl", "DUDKKPVINWLFBI-ONEGZZNKSA-N", False], - ["CC/C=C\\Cl", "DUDKKPVINWLFBI-ARJAWSKDSA-N", False], - ["CC/C=C/Cl", "DUDKKPVINWLFBI-UHFFFAOYSA-N", True], - ["CC/C=C\\Cl", "DUDKKPVINWLFBI-UHFFFAOYSA-N", True], - ["CCC=CCl", "DUDKKPVINWLFBI-UHFFFAOYSA-N", False], - ["CCC=CCl", "DUDKKPVINWLFBI-UHFFFAOYSA-N", True], - ["C[C@@](F)(Cl)CBr", "REKDFINPOZVXJS-VKHMYHEASA-N", False], - ["C[C@](F)(Cl)CBr", "REKDFINPOZVXJS-GSVOUGTGSA-N", False], - ["C[C@](F)(Cl)CBr", "REKDFINPOZVXJS-UHFFFAOYSA-N", True], - ["C[C@@](F)(Cl)CBr", "REKDFINPOZVXJS-UHFFFAOYSA-N", True], - ["CC(F)(Cl)CBr", "REKDFINPOZVXJS-UHFFFAOYSA-N", True], + # E/Z isomers + ["CC/C=C/Cl", "CC/C=C\\Cl"], + # R/S enantiomers + ["C[C@](F)(Cl)CBr", "C[C@@](F)(Cl)CBr"], ], ) -def test_inchikey(smiles, inchikey, remove_stereo): - from plinder.core.structure.smallmols_similarity import smiles2inchikey +def test_smiles2nonstereo(s1, s2): + # uncharge / InChIKey were retired: ligand identity is now a stereo-stripped + # RDKit canonical SMILES (robust where InChIKey fails on organometallics). + from plinder.core.structure.smallmols_similarity import smiles2nonstereo + + out = smiles2nonstereo(s1) + # a valid canonical SMILES with no stereo markers + assert out and "@" not in out and "/" not in out and "\\" not in out + # stereoisomers collapse to one identity + assert smiles2nonstereo(s1) == smiles2nonstereo(s2) - assert inchikey == smiles2inchikey(smiles, remove_stereo=remove_stereo) + +def test_load_ligands_from_index_uses_proper_holo_ligand_rows(): + from plinder.data.annotations.get_similarity_scores import ( + load_ligands_from_index, + ) + + annotation = pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def"], + "system_id": ["1abc__1__A", "1abc__1__A", "2def__1__B"], + "system_type": ["holo", "holo", "apo"], + "ligand_is_proper": [True, False, True], + "ligand_smiles": ["CCO", "CCO", "CCN"], + "ligand_unique_ccd_code": ["LIG", "LIG", "OTH"], + "ligand_id": ["1abc__1__A__1.C", "1abc__1__A__1.C", "2def__1__B__1.D"], + "ligand_asym_id": ["C", "C", "D"], + } + ) + + ligands = load_ligands_from_index(annotation=annotation) + + assert ligands["ligand_id"].tolist() == ["1abc__1__A__1.C"] + assert ligands["pdb_id"].tolist() == ["1abc"] + assert ligands["ligand_ccd_code"].tolist() == ["LIG"] + assert "inchikeys" not in ligands.columns + + +def test_compare_stereo_to_template(): + """Test compare_stereo_to_template: match, mismatch, achiral.""" + import biotite.structure as struc + import biotite.structure.info as bt_info + from biotite.interface import rdkit as rdkit_interface + from biotite.structure import filter_heavy + + from plinder.core.structure.smallmols_utils import compare_stereo_to_template + + # TODO(peppr): use the vendored sanitize the pipeline uses (boron/main-group + # over-valence fixes not yet in a released peppr). Revert to + # `from peppr import sanitize as peppr_sanitize` once upstream. + from plinder.core.utils.sanitize import sanitize as peppr_sanitize + + # Build a CCD mol with stereo (NAG โ€” chiral sugar) + ref = bt_info.residue("NAG") + ref_heavy = ref[filter_heavy(ref)] + ref_heavy.bonds = struc.connect_via_residue_names(ref_heavy) + template = rdkit_interface.to_mol(ref_heavy) + peppr_sanitize(template) + + # Resolved mol = same as template (exact match). No manual chiral-tag + # assignment: compare_stereo_to_template perceives the template's stereo + # itself (from its coords) and reads only the resolved mol's coordinates. + resolved = rdkit_interface.to_mol(ref_heavy) + peppr_sanitize(resolved) + assert compare_stereo_to_template(resolved, template) is True + + # Invert the 3D geometry (improper reflection through the x=0 plane) โ†’ + # enantiomer โ†’ mismatch. compare_stereo_to_template judges stereo from + # coordinates, so flipping a chiral *tag* without moving atoms would be a + # no-op; the geometry is the source of truth, so we must move atoms. + from rdkit.Geometry import Point3D + + flipped = Chem.Mol(resolved) + conf = flipped.GetConformer() + for i in range(flipped.GetNumAtoms()): + p = conf.GetAtomPosition(i) + conf.SetAtomPosition(i, Point3D(-p.x, p.y, p.z)) + assert compare_stereo_to_template(flipped, template) is False + + # Achiral mol (DMS โ€” no stereocenters) + ref_dms = bt_info.residue("DMS") + ref_dms_heavy = ref_dms[filter_heavy(ref_dms)] + ref_dms_heavy.bonds = struc.connect_via_residue_names(ref_dms_heavy) + dms_mol = rdkit_interface.to_mol(ref_dms_heavy) + peppr_sanitize(dms_mol) + dms_template = rdkit_interface.to_mol(ref_dms_heavy) + peppr_sanitize(dms_template) + assert ( + compare_stereo_to_template(dms_mol, dms_template) is True + ) # achiral = no conflict + + +def test_compare_stereo_to_template_ez(): + """compare_stereo_to_template detects cis/trans (E/Z) double-bond mismatches.""" + from rdkit.Chem import AllChem + + from plinder.core.structure.smallmols_utils import compare_stereo_to_template + + names = ["C1", "C2", "C3", "CL"] + + def _mol(smiles, embed): + # stamp PDB names positionally so template and resolved map to each other + m = Chem.RemoveHs(Chem.MolFromSmiles(smiles), sanitize=False) + for atom, nm in zip(m.GetAtoms(), names): + info = Chem.AtomPDBResidueInfo() + info.SetName(nm) + info.SetResidueName("LIG") + info.SetResidueNumber(1) + atom.SetMonomerInfo(info) + if embed: + mh = Chem.AddHs(m) + AllChem.EmbedMolecule(mh, randomSeed=1) + m = Chem.RemoveHs(mh) + return m + + trans_template = _mol("C/C=C/Cl", embed=False) # SMILES tags, no conformer + match = compare_stereo_to_template(_mol("C/C=C/Cl", embed=True), trans_template) + flip = compare_stereo_to_template(_mol("C/C=C\\Cl", embed=True), trans_template) + assert match is True # same E/Z geometry + assert flip is False # inverted (cis vs trans) -> mismatch + + +def test_sequences_match_core(): + """Test sequence matching for binding affinity validation.""" + from plinder.data.annotations.protein_utils import sequences_match_core + + assert sequences_match_core("ABCDEFGH", "ABCDEFGH") is True + assert sequences_match_core("MHHHHHABCDEFGH", "ABCDEFGH") is True + assert sequences_match_core("ABCDEFGHLEVLFQ", "ABCDEFGH") is True + assert sequences_match_core("ABXDEFGH", "ABCDEFGH") is False + assert sequences_match_core("BCDEFG", "ABCDEFGH") is True + assert sequences_match_core("", "ABCDEFGH") is False + assert sequences_match_core("AB", "ABCDEFGHIJKLMNOP") is False def test_matched_templates(): from plinder.core.structure.smallmols_utils import ( - get_matched_template_v2, + get_matched_template, mol_assigned_bond_orders_by_template, ) mol1 = Chem.MolFromSmiles("FC(Cl)(Br)C.CNCC1CCCCC1.CCC(OC)O") template = Chem.MolFromSmiles("F[C@@](Br)(Cl)CCCNCc1cc(C(=O)N/C=C/C(OC)=O)ccc1") - matched_template = get_matched_template_v2(template, mol1) + matched_template = get_matched_template(template, mol1) fixed_mol = mol_assigned_bond_orders_by_template(matched_template, mol1) fixed_mol_SMILES = Chem.CanonSmiles(Chem.MolToSmiles(fixed_mol)) assert fixed_mol_SMILES.count("=") >= 2 assert fixed_mol_SMILES == "C=CC(=O)OC.CC(F)(Cl)Br.CNCc1ccccc1" + + +def test_mhfp6_fingerprint_is_deterministic_and_sized(): + from plinder.core.structure.smallmols_similarity import ( + MHFP6_N_PERMUTATIONS, + mol2mhfp6, + ) + + fp_a = mol2mhfp6("c1ccccc1O") + fp_b = mol2mhfp6("c1ccccc1O") + assert fp_a.shape == (MHFP6_N_PERMUTATIONS,) + assert str(fp_a.dtype) == "uint32" + # a fixed permutation seed makes the MinHash vector reproducible + assert (fp_a == fp_b).all() + with pytest.raises(ValueError): + mol2mhfp6("not a molecule") + + +def test_mhfp6_handles_conjugated_alkene_stereo(): + from plinder.core.structure.smallmols_similarity import ( + MHFP6_N_PERMUTATIONS, + mol2mhfp6, + ) + + smiles = ( + "C#CCCCCC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)" + "C/C(C)=C/C=C/[C@@H](OC)C2=NC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C" + ) + assert mol2mhfp6(smiles).shape == (MHFP6_N_PERMUTATIONS,) + + +def test_mhfp6_bulk_jaccard_counts_matching_minima(): + import numpy as np + + from plinder.core.structure.smallmols_similarity import ( + MHFP6_N_PERMUTATIONS, + mhfp6_bulk_jaccard, + mol2mhfp6, + ) + + # self-similarity is exact; a distinct molecule scores strictly below 1 + query = mol2mhfp6("c1ccccc1O") + other = mol2mhfp6("c1ccccc1N") + similarities = mhfp6_bulk_jaccard(query, np.stack([query, other])) + assert similarities[0] == 1.0 + assert 0.0 <= similarities[1] < 1.0 + + # the estimate is by definition the fraction of permutations whose minima + # agree: break a controlled 1/4 of the positions and expect exactly 0.75. + # (RDKit's MHFPEncoder.Distance is not used here โ€” the C++ argument type it + # accepts is registered differently across RDKit versions.) + base = np.arange(MHFP6_N_PERMUTATIONS, dtype=np.uint32) + changed = base.copy() + changed[: MHFP6_N_PERMUTATIONS // 4] = np.uint32(2**32 - 1) + assert mhfp6_bulk_jaccard(base, np.stack([changed]))[0] == 0.75 + + +def test_is_chemical_cluster_metric_covers_ecfp4_and_mhfp6(): + from plinder.core.scores.metrics import ( + CHEMICAL_CLUSTER_METRICS, + is_chemical_cluster_metric, + ) + + assert set(CHEMICAL_CLUSTER_METRICS) == { + "tanimoto_similarity_ecfp4_1024", + "jaccard_similarity_mhfp6_2048", + } + assert is_chemical_cluster_metric("jaccard_similarity_mhfp6_2048") + assert is_chemical_cluster_metric("tanimoto_similarity_ecfp4_1024") + assert not is_chemical_cluster_metric("pocket_qcov") + + +def test_ecfp4_vs_mhfp6_on_sequence_isomer_edge_cases(): + """ECFP4 and MHFP6 both handle monomer-order isomers the same way. + + Peptides and nucleic acids are built with RDKit's sequence->mol conversion. + Two edge cases are probed: a genuine single-monomer change (should stay + similar) versus a sequence permutation of the *same* monomers (a distinct + molecule that a local-substructure fingerprint struggles to tell apart). + """ + import numpy as np + from rdkit import DataStructs + + from plinder.core.structure.smallmols_similarity import ( + mhfp6_bulk_jaccard, + mol2mhfp6, + mol2morgan_fp, + ) + + def ecfp4(m1, m2): + return DataStructs.TanimotoSimilarity( + mol2morgan_fp(m1, radius=2, nbits=1024), + mol2morgan_fp(m2, radius=2, nbits=1024), + ) + + def mhfp6(m1, m2): + return float(mhfp6_bulk_jaccard(mol2mhfp6(m1), np.stack([mol2mhfp6(m2)]))[0]) + + # ---- peptides (flavor=0: L-amino-acid chain) ---- + gya = Chem.MolFromSequence("GYA", flavor=0) # Gly-Tyr-Ala + gfa = Chem.MolFromSequence("GFA", flavor=0) # Gly-Phe-Ala (Tyr->Phe: one -OH) + agf = Chem.MolFromSequence("AGF", flavor=0) # same residues, permuted order + assert all(m is not None for m in (gya, gfa, agf)) + # GFA and AGF are genuinely different molecules, not the same input twice + assert Chem.MolToSmiles(gfa) != Chem.MolToSmiles(agf) + + # the single-residue change (GYA/GFA) is more similar than the permutation + # (GFA/AGF) under BOTH fingerprints, by a clear margin + ecfp_margin = ecfp4(gya, gfa) - ecfp4(gfa, agf) + mhfp_margin = mhfp6(gya, gfa) - mhfp6(gfa, agf) + assert ecfp4(gya, gfa) > ecfp4(gfa, agf) + assert mhfp6(gya, gfa) > mhfp6(gfa, agf) + assert ecfp_margin > 0.1 and mhfp_margin > 0.1 + # MHFP6 does not separate this edge case better: the margins are comparable + assert abs(mhfp_margin - ecfp_margin) < 0.05 + + # ---- nucleic acids (flavor=6: DNA) ---- + gac = Chem.MolFromSequence("GAC", flavor=6) + ggc = Chem.MolFromSequence("GGC", flavor=6) # A->G: single-base change + acg = Chem.MolFromSequence("ACG", flavor=6) # same bases, permuted order + assert all(m is not None for m in (gac, ggc, acg)) + # distinct molecules with identical base composition + assert Chem.MolToSmiles(gac) != Chem.MolToSmiles(acg) + + # bases sit ~10+ bonds apart along the backbone, far beyond ECFP4 radius 2 + # and MHFP6 radius 3, so neither fingerprint can see base ORDER: a pure + # permutation collides at ~1.0 for BOTH, and even scores at least as high as + # a real single-base substitution. MHFP6 does not fix this blind spot. + assert ecfp4(gac, acg) > 0.99 + assert mhfp6(gac, acg) > 0.99 + assert ecfp4(gac, acg) >= ecfp4(gac, ggc) + assert mhfp6(gac, acg) >= mhfp6(gac, ggc) + + +def test_ligand_atom_features_are_hand_checkable_vocabulary_indices(): + from plinder.core.structure.smallmols_utils import ( + LIGAND_ATOM_FEATURE_NAMES, + ligand_atom_features, + ) + + benzene = ligand_atom_features(Chem.MolFromSmiles("c1ccccc1")) + + assert benzene.shape == (6, len(LIGAND_ATOM_FEATURE_NAMES)) + assert benzene.dtype == np.int64 + # Aromatic carbon: Z=6 -> 5, unspecified chirality, degree 3, charge 0 -> 5, + # one implicit H, one H, no radicals, SP2 -> 1, aromatic, in one ring, and + # only the six-membered ring flag set. + assert benzene.tolist() == [[5, 0, 3, 5, 1, 1, 0, 1, 1, 1, 0, 0, 0, 1, 0, 0]] * 6 + + alanine = ligand_atom_features(Chem.MolFromSmiles("C[C@H](N)C(=O)O")) + assert alanine.tolist() == [ + [5, 0, 4, 5, 3, 3, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0], # methyl carbon + [5, 2, 4, 5, 0, 1, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0], # CCW alpha carbon + [6, 0, 3, 5, 2, 2, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0], # amine nitrogen + [5, 0, 3, 5, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], # carbonyl carbon + [7, 0, 1, 5, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], # carbonyl oxygen + [7, 0, 2, 5, 1, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], # hydroxyl oxygen + ] + + cyclopropane = ligand_atom_features(Chem.MolFromSmiles("C1CC1")) + assert ( + cyclopropane.tolist() == [[5, 0, 4, 5, 2, 2, 0, 2, 0, 1, 1, 0, 0, 0, 0, 0]] * 3 + ) + + # Hexafluorophosphate: P is Z=15 -> 14, degree 6, charge -1 -> 4, SP3D2 -> 4. + phosphorus = ligand_atom_features(Chem.MolFromSmiles("F[P-](F)(F)(F)(F)F"))[1] + assert phosphorus.tolist() == [14, 0, 6, 4, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0] + + +def test_ligand_atom_features_bucket_out_of_vocabulary_values(): + from plinder.core.structure.smallmols_utils import ligand_atom_features + + # A dummy atom has Z=0 and no hybridization: both land in the "other" + # bucket after the 118 elements and the five hybridizations. + dummy = ligand_atom_features(Chem.MolFromSmiles("*C"))[0] + assert dummy.tolist() == [118, 0, 1, 5, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0] + + ammonium = ligand_atom_features(Chem.MolFromSmiles("[NH4+]")) + assert ammonium.tolist() == [[6, 0, 4, 6, 0, 4, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0]] + + # Chiral tags outside the tetrahedral pair collapse onto CHI_OTHER. + exotic = Chem.MolFromSmiles("C[C@H](N)C(=O)O") + exotic.GetAtomWithIdx(1).SetChiralTag(Chem.ChiralType.CHI_TETRAHEDRAL) + assert ligand_atom_features(exotic)[1, 1] == 3 + + assert ligand_atom_features(Chem.Mol()).shape == (0, 16) + + +def test_rascal_parity_match_carries_the_mapping_behind_the_score(): + from plinder.core.structure.smallmols_similarity import ( + rascal_parity_match, + rascal_parity_score, + ) + + serine, cysteine = ( + Chem.MolFromSmiles("N[C@@H](CO)C(=O)O"), + Chem.MolFromSmiles("N[C@@H](CS)C(=O)O"), + ) + same = rascal_parity_match(serine, serine) + assert same.atoms == {i: i for i in range(serine.GetNumAtoms())} + assert same.bonds == serine.GetNumBonds() and same.opposed == 0 + match = rascal_parity_match(serine, cysteine) + assert set(match.atoms) == {0, 1, 2, 4, 5, 6} # everything but the O/S + assert match.score(serine, cysteine) == rascal_parity_score(serine, cysteine) + assert rascal_parity_match(serine, Chem.MolFromSmiles("CCCCCCCC")).atoms == {} + assert match.alternatives == () + # all equally good fragments: distinct, injective, never bigger than the scored one + ring = rascal_parity_match( + Chem.MolFromSmiles("c1ccccc1"), Chem.MolFromSmiles("Cc1ccccc1"), all_best=True + ) + assert len(ring.alternatives) == 11 and len(ring.atoms) == 6 + fragments = [ring.atoms, *ring.alternatives] + assert len({tuple(sorted(f.items())) for f in fragments}) == len(fragments) + assert all(len(set(f.values())) == len(f) <= 6 for f in fragments) + assert fragments == sorted(fragments, key=lambda f: (-len(f), sorted(f.items()))) + # the scored fragment is the best over every MCES of maximal size, not the first + chain, branched = ( + Chem.MolFromSmiles("CCCCCCC(=O)O"), + Chem.MolFromSmiles("CC(C)CCCCC(=O)O"), + ) + every = rascal_parity_match(chain, branched, all_best=True) + best = rascal_parity_match(chain, branched) + assert len(best.atoms) == max(len(f) for f in (every.atoms, *every.alternatives)) + assert best.bonds == every.bonds and best.alternatives == () + + +def test_rascal_parity_coverage_is_directional(): + from plinder.core.structure.smallmols_similarity import ( + rascal_parity_coverage, + rascal_parity_match, + rascal_parity_score, + ) + + small, large = Chem.MolFromSmiles("CCO"), Chem.MolFromSmiles("CCOCCCCCC") + # the small molecule is fully inside the large one: symmetric score is low + inside, outside = rascal_parity_coverage(small, large, target=0.0) + assert inside == 1.0 and outside < 0.5 + assert rascal_parity_coverage(large, small, target=0.0) == (outside, inside) + assert rascal_parity_score(small, large, target=0.0) < 0.5 + # identical molecules are covered both ways; unrelated ones not at all + assert rascal_parity_coverage(small, small) == (1.0, 1.0) + assert rascal_parity_coverage(small, Chem.MolFromSmiles("BrBr")) == (0.0, 0.0) + # the coverage of each side never falls below the symmetric score + match = rascal_parity_match(small, large, target=0.0) + assert min(match.coverage(small, large)) >= match.score(small, large) + + +def test_rascal_parity_score_sees_order_stereo_and_size(): + from rdkit import Chem + + from plinder.core.structure.smallmols_similarity import rascal_parity_score + + peptide = Chem.MolFromSequence + score = rascal_parity_score + assert score(peptide("ACDEF"), peptide("ACDEF")) == 1.0 + substitution = score(peptide("ACDEF"), peptide("ACDKF")) + shuffled = score(peptide("ACDEF"), peptide("DFACE")) + unrelated = score(peptide("ACDEF"), peptide("GHIKL")) + assert substitution > shuffled and substitution > unrelated + # an internal deletion splits the largest fragment; a terminal one does not + assert score(peptide("ACDEF"), peptide("ACDF")) < score( + peptide("ACDEF"), peptide("ACDE") + ) + # stereo: lactose vs cellobiose differ at one centre, glucose vs galactose likewise + lactose = Chem.MolFromSmiles( + "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" + ) + cellobiose = Chem.MolFromSmiles( + "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" + ) + glucose = Chem.MolFromSmiles("OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O") + galactose = Chem.MolFromSmiles("OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O") + assert score(lactose, lactose) == 1.0 + assert 0.9 < score(lactose, cellobiose) < 1.0 + assert 0.8 < score(glucose, galactose) < 1.0 + assert score(lactose, cellobiose, stereo=False) == 1.0 + # handedness is compared through the mapping, not by CIP label: L-serine and + # L-cysteine have opposite CIP labels (S vs R) but the same arrangement + l_serine, l_cysteine = ( + Chem.MolFromSmiles("N[C@@H](CO)C(=O)O"), + Chem.MolFromSmiles("N[C@@H](CS)C(=O)O"), + ) + d_serine = Chem.MolFromSmiles("N[C@H](CO)C(=O)O") + assert score(l_serine, l_cysteine) == score(l_serine, l_cysteine, stereo=False) + assert score(l_serine, d_serine) < score(l_serine, l_serine) == 1.0 + # a swapped connecting atom keeps the bonds of both rings but splits the largest fragment + ether, methane = ( + Chem.MolFromSmiles("c1ccccc1Oc1ccccc1"), + Chem.MolFromSmiles("c1ccccc1Cc1ccccc1"), + ) + assert 0.4 < score(ether, methane) < 0.9 + # below the pruning target nothing is searched + assert score(Chem.MolFromSmiles("CCO"), peptide("ACDEF")) == 0.0 diff --git a/tests/core/test_source_mmcif.py b/tests/core/test_source_mmcif.py new file mode 100644 index 000000000..973423b63 --- /dev/null +++ b/tests/core/test_source_mmcif.py @@ -0,0 +1,418 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.core import PlinderRelease, PlinderSystem +from plinder.core.utils import config +from plinder.core.utils import io as core_io +from plinder.core.utils.cpl import is_offline + + +class _Response: + def __init__(self, content: bytes, status_code: int = 200) -> None: + self.content = content + self.status_code = status_code + + def raise_for_status(self) -> None: + if self.status_code >= 400: + raise RuntimeError(f"HTTP {self.status_code}") + + def iter_content(self, chunk_size: int): + yield from ( + self.content[offset : offset + chunk_size] + for offset in range(0, len(self.content), chunk_size) + ) + + +@pytest.fixture +def release_cache(tmp_path, monkeypatch): + monkeypatch.setenv("PLINDER_MOUNT", tmp_path.as_posix()) + monkeypatch.setenv("PLINDER_BUCKET", "plinder") + monkeypatch.setenv("PLINDER_RELEASE", "test") + monkeypatch.setenv("PLINDER_RELEASE_NUMBER", "") + monkeypatch.delenv("PLINDER_OFFLINE", raising=False) + monkeypatch.delenv("PLINDER_OFFLINE_MODE", raising=False) + config._config._clear() + yield Path(config.get_config().data.plinder_dir) + config._config._clear() + + +@pytest.fixture +def source_manifest(release_cache): + path = release_cache / "index" / "entry_sources.parquet" + path.parent.mkdir(parents=True) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i", "9zzz"], + "source_mmcif_major_revision": [1, 1], + "source_mmcif_minor_revision": [5, 0], + } + ).to_parquet(path, index=False) + return path + + +def test_source_mmcif_download_cache_and_system_resolution( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + calls = [] + + def get(url, *, stream, timeout): + calls.append((url, stream, timeout)) + return _Response(cif_2y4i.read_bytes()) + + monkeypatch.setattr(core_io.requests, "get", get) + + path = core_io.get_pdb_mmcif("2Y4I", manifest_path=source_manifest) + expected = release_cache / "source_mmcifs" / "y4" / "2y4i_v1-5.cif.gz" + assert path == expected + assert path.is_file() + assert calls == [ + ( + "https://files-versioned.wwpdb.org/pdb_versioned/data/entries/" + "y4/pdb_00002y4i/pdb_00002y4i_xyz_v1-5.cif.gz", + True, + (10, 120), + ) + ] + + # A system ID resolves to the same valid cache entry without another request. + assert ( + core_io.get_pdb_mmcif( + "2y4i__1__1.B__1.E_1.F", + manifest_path=source_manifest, + ) + == expected + ) + assert len(calls) == 1 + + manifest_requests = [] + + def fetch_release_artifact(_release, name, **parameters): + manifest_requests.append((name, parameters)) + return source_manifest + + monkeypatch.setattr( + core_io.PlinderRelease, + "fetch", + fetch_release_artifact, + ) + assert ( + PlinderSystem(system_id="2y4i__1__1.B__1.E_1.F").source_mmcif_path == expected + ) + assert manifest_requests == [("entry_sources", {})] + assert len(calls) == 1 + + +@pytest.mark.usefixtures("release_cache") +def test_system_source_mmcif_uses_explicit_release_cache( + cif_2y4i, tmp_path, monkeypatch +): + release_root = tmp_path / "release" + manifest = release_root / "index" / "entry_sources.parquet" + manifest.parent.mkdir(parents=True) + pd.DataFrame( + { + "entry_pdb_id": ["2y4i"], + "source_mmcif_major_revision": [1], + "source_mmcif_minor_revision": [5], + } + ).to_parquet(manifest, index=False) + monkeypatch.setattr( + core_io.requests, + "get", + lambda *_args, **_kwargs: _Response(cif_2y4i.read_bytes()), + ) + + system = PlinderSystem( + system_id="2y4i__1__1.B__1.E_1.F", + release=PlinderRelease(data_dir=release_root), + ) + + assert system.source_mmcif_path == ( + release_root / "source_mmcifs" / "y4" / "2y4i_v1-5.cif.gz" + ) + + +def test_source_mmcif_offline_mode_requires_valid_cache( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + monkeypatch.setenv("PLINDER_OFFLINE_MODE", "true") + assert is_offline() + expected = core_io.pdb_mmcif_cache_path( + "2y4i", + manifest_path=source_manifest, + ) + + with pytest.raises(FileNotFoundError, match="online node first") as exc: + core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) + assert str(expected) in str(exc.value) + assert not expected.parent.exists() + + expected.parent.mkdir(parents=True) + expected.write_bytes(cif_2y4i.read_bytes()) + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: pytest.fail("offline mode attempted a request"), + ) + assert ( + core_io.get_pdb_mmcif( + "2y4i", + force_update=True, + manifest_path=source_manifest, + ) + == expected + ) + + +def test_source_mmcif_replaces_corrupt_online_cache( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + expected = core_io.pdb_mmcif_cache_path( + "2y4i", + manifest_path=source_manifest, + ) + expected.parent.mkdir(parents=True) + expected.write_bytes(b"not a gzip file") + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: _Response(cif_2y4i.read_bytes()), + ) + + assert core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) == expected + core_io._validate_gzipped_mmcif(expected, expected_revision=(1, 5)) + assert not list(expected.parent.glob("*.tmp")) + + +def test_source_mmcif_reports_missing_versioned_entry( + release_cache, source_manifest, monkeypatch +): + calls = [] + + def get(*args, **kwargs): + calls.append(args[0]) + return _Response(b"", status_code=404) + + monkeypatch.setattr( + core_io.requests, + "get", + get, + ) + monkeypatch.setattr( + core_io, + "sleep", + lambda seconds: pytest.fail("404 response was retried"), + ) + + with pytest.raises(FileNotFoundError, match="revision 1.0"): + core_io.get_pdb_mmcif("9zzz", manifest_path=source_manifest) + assert len(calls) == 1 + assert not core_io.pdb_mmcif_cache_path( + "9zzz", + manifest_path=source_manifest, + ).exists() + + +def test_download_pdb_mmcifs_deduplicates_system_ids( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + calls = [] + + def get(url, *, stream, timeout): + calls.append(url) + return _Response(cif_2y4i.read_bytes()) + + monkeypatch.setattr(core_io.requests, "get", get) + paths = core_io.download_pdb_mmcifs( + ["2y4i", "2y4i__1__1.B__1.E_1.F"], + manifest_path=source_manifest, + ) + + assert set(paths) == {"2y4i"} + assert paths["2y4i"].is_file() + assert calls == [ + "https://files-versioned.wwpdb.org/pdb_versioned/data/entries/" + "y4/pdb_00002y4i/pdb_00002y4i_xyz_v1-5.cif.gz" + ] + + with pytest.raises(ValueError, match="max_workers"): + core_io.download_pdb_mmcifs( + ["2y4i"], + max_workers=0, + manifest_path=source_manifest, + ) + + +def test_source_mmcif_retries_transient_http_status( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + responses = [ + _Response(b"temporarily unavailable", status_code=503), + _Response(cif_2y4i.read_bytes()), + ] + waits = [] + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: responses.pop(0), + ) + monkeypatch.setattr(core_io, "sleep", waits.append) + + path = core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) + + assert path.is_file() + assert responses == [] + assert waits == [1] + + +def test_batch_source_download_retries_timeout( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + calls = 0 + waits = [] + + def get(*args, **kwargs): + nonlocal calls + calls += 1 + if calls == 1: + raise core_io.requests.exceptions.Timeout("temporary timeout") + return _Response(cif_2y4i.read_bytes()) + + monkeypatch.setattr(core_io.requests, "get", get) + monkeypatch.setattr(core_io, "sleep", waits.append) + + paths = core_io.download_pdb_mmcifs( + ["2y4i"], + manifest_path=source_manifest, + ) + + assert paths["2y4i"].is_file() + assert calls == 2 + assert waits == [1] + + +def test_source_mmcif_transient_retries_are_bounded( + release_cache, source_manifest, monkeypatch +): + calls = 0 + waits = [] + + def get(*args, **kwargs): + nonlocal calls + calls += 1 + return _Response(b"temporarily unavailable", status_code=503) + + monkeypatch.setattr(core_io.requests, "get", get) + monkeypatch.setattr(core_io, "sleep", waits.append) + + with pytest.raises(RuntimeError, match="HTTP 503"): + core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) + + assert calls == core_io.SOURCE_MMCIF_DOWNLOAD_ATTEMPTS == 3 + assert waits == [1, 2] + + +def test_parser_failure_replaces_cache_online( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + expected = core_io.pdb_mmcif_cache_path( + "2y4i", + manifest_path=source_manifest, + ) + expected.parent.mkdir(parents=True) + expected.write_bytes(cif_2y4i.read_bytes()) + original_read = core_io.CIFFile.read + read_calls = 0 + + def read(handle): + nonlocal read_calls + read_calls += 1 + if read_calls == 1: + raise core_io.DeserializationError("malformed cached CIF") + return original_read(handle) + + monkeypatch.setattr(core_io.CIFFile, "read", read) + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: _Response(cif_2y4i.read_bytes()), + ) + + assert core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) == expected + assert read_calls == 2 + assert not list(expected.parent.glob("*.tmp")) + + +def test_parser_failure_is_missing_cache_offline( + release_cache, source_manifest, cif_2y4i, monkeypatch +): + expected = core_io.pdb_mmcif_cache_path( + "2y4i", + manifest_path=source_manifest, + ) + expected.parent.mkdir(parents=True) + expected.write_bytes(cif_2y4i.read_bytes()) + monkeypatch.setenv("PLINDER_OFFLINE", "true") + + def read(handle): + raise core_io.DeserializationError("malformed cached CIF") + + monkeypatch.setattr(core_io.CIFFile, "read", read) + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: pytest.fail("offline mode attempted a request"), + ) + + with pytest.raises(FileNotFoundError, match="online node first"): + core_io.get_pdb_mmcif("2y4i", manifest_path=source_manifest) + + +def test_source_manifest_pins_revision(source_manifest): + assert core_io.get_pdb_revision( + "PDB_00002Y4I__1__1.B__1.E_1.F", + manifest_path=source_manifest, + ) == (1, 5) + with pytest.raises(KeyError, match="missing"): + core_io.get_pdb_revision("1abc", manifest_path=source_manifest) + assert core_io._get_pdb_revisions( + ["2y4i", "9zzz"], + manifest_path=source_manifest, + ) == {"2y4i": (1, 5), "9zzz": (1, 0)} + + +@pytest.mark.parametrize( + "value, expected", + [("true", True), ("1", True), ("false", False), ("0", False), ("", False)], +) +def test_offline_mode_alias_parsing(monkeypatch, value, expected): + monkeypatch.delenv("PLINDER_OFFLINE", raising=False) + monkeypatch.setenv("PLINDER_OFFLINE_MODE", value) + assert is_offline() is expected + + +def test_source_mmcif_rejects_wrong_version(release_cache, cif_2y4i, monkeypatch): + monkeypatch.setattr( + core_io.requests, + "get", + lambda *args, **kwargs: _Response(cif_2y4i.read_bytes()), + ) + + with pytest.raises(ValueError, match="revision mismatch"): + core_io.get_pdb_mmcif("2y4i", revision=(2, 0)) + assert not core_io.pdb_mmcif_cache_path( + "2y4i", + revision=(2, 0), + ).exists() + + +@pytest.mark.parametrize("value", ["", "../../etc/passwd", "not-a-pdb"]) +def test_source_mmcif_rejects_invalid_ids(value): + with pytest.raises(ValueError, match="invalid PDB ID"): + core_io.pdb_mmcif_cache_path(value, revision=(1, 0)) diff --git a/tests/core/test_split_plot.py b/tests/core/test_split_plot.py deleted file mode 100644 index ed4af5512..000000000 --- a/tests/core/test_split_plot.py +++ /dev/null @@ -1,25 +0,0 @@ -def test_split_plot(write_plinder_mount, split_plot_split_file, tmp_path): - from plinder.core.split.plot import SplitPropertiesPlotter - - output_dir = tmp_path / "split_plots" - output_dir.mkdir(exist_ok=True) - - plotter = SplitPropertiesPlotter.from_files( - data_dir=write_plinder_mount, - split_file=split_plot_split_file, - output_dir=output_dir, - # stratified_train_test_file=write_plinder_mount / "strat" / "train_vs_test_data" / "test_set.parquet", - # stratified_train_val_file=write_plinder_mount / "strat" / "train_vs_val_data" / "val_set.parquet", - stratified_val_test_file=write_plinder_mount - / "strat" - / "val_vs_test_data" - / "test_set.parquet", - make_plots=False, - ) - try: - plotter.plot_all() - except Exception as e: - print(e) - pass - - assert len(list(output_dir.rglob("*"))) > 0 diff --git a/tests/core/test_structure_inputs.py b/tests/core/test_structure_inputs.py new file mode 100644 index 000000000..c4d0d8198 --- /dev/null +++ b/tests/core/test_structure_inputs.py @@ -0,0 +1,302 @@ +"""The shared table keeps each structure associated with its own ligand poses.""" + +import gzip +import importlib + +import numpy as np +import pandas as pd +import pytest +from rdkit import Chem + +from plinder.core.structure.inputs import ( + StructureInput, + read_structure_table, + write_search_structure, +) + + +@pytest.mark.parametrize("suffix", [".csv", ".tsv", ".parquet"]) +def test_table_groups_ligands_and_resolves_relative_paths(tmp_path, suffix): + frame = pd.DataFrame( + { + "input_id": ["one", "one", "two"], + "structure_path": ["one.pdb", "one.pdb", "two.cif"], + "ligand_path": ["a.sdf", "b.sdf", ""], + "reference_id": ["1avd", "1avd", "2e31"], + } + ) + path = tmp_path / f"inputs{suffix}" + if suffix == ".parquet": + frame.to_parquet(path) + else: + frame.to_csv(path, sep="\t" if suffix == ".tsv" else ",", index=False) + inputs = read_structure_table(path, require_reference=True) + assert inputs["one"].coordinates == tmp_path / "one.pdb" + assert inputs["one"].ligand_sdfs == (tmp_path / "a.sdf", tmp_path / "b.sdf") + assert inputs["one"].reference_id == "1avd" + assert inputs["two"].ligand_sdfs is None + + +@pytest.mark.parametrize( + "field,values,error", + [ + ("input_id", ["../escape", "one"], "Invalid input_id"), + ("structure_path", ["a.cif", "b.cif"], "Conflicting structure_path"), + ("reference_id", ["1avd", "2e31"], "Conflicting reference_id"), + ("ligand_path", ["a.sdf", "a.sdf"], "Repeated ligand"), + ], +) +def test_table_rejects_ambiguous_inputs(field, values, error): + frame = pd.DataFrame( + { + "input_id": ["one", "one"], + "structure_path": ["a.cif", "a.cif"], + "reference_id": ["1avd", "1avd"], + "ligand_path": ["a.sdf", "b.sdf"], + } + ) + frame[field] = values + with pytest.raises(ValueError, match=error): + read_structure_table(frame) + + +def test_reference_column_required_only_for_evaluation(): + frame = pd.DataFrame({"input_id": ["one"], "structure_path": ["one.cif"]}) + assert read_structure_table(frame)["one"].reference_id is None + with pytest.raises(ValueError, match="reference_id"): + read_structure_table(frame, require_reference=True) + + +def test_search_cif_preserves_separate_ligand_chemistry(test_dir, tmp_path): + from plinder.data.annotations.cif_utils import ( + atoms_to_rdkit_mol, + check_cif_bond_orders, + check_custom_mmcif_fields, + get_structure_with_altloc, + read_mmcif_file, + ) + + root = test_dir / "reconstructed_systems/1avd__1__1.A__1.C" + ligand_path = root / "ligand_files/1.C.sdf" + second = tmp_path / "other.sdf" + molecule = Chem.MolFromSmiles("C[NH3+]") + conf = Chem.Conformer(2) + conf.SetAtomPosition(0, (100, 0, 0)) + conf.SetAtomPosition(1, (101.4, 0, 0)) + molecule.AddConformer(conf) + with Chem.SDWriter(str(second)) as writer: + writer.write(molecule) + structure = StructureInput(root / "receptor.cif", [ligand_path, second]) + output = write_search_structure( + structure, tmp_path / "query.cif", include_ligands=True + ) + cif = read_mmcif_file(output) + check_custom_mmcif_fields( + cif.block, source=output, structure_mode="as_is", require_label_ids=True + ) + check_cif_bond_orders(cif) + atoms = get_structure_with_altloc(cif, include_bonds=True) + assert set(atoms.chain_id) == {"1.A", "L0001", "L0002"} + for chain, source in [("L0001", ligand_path), ("L0002", second)]: + expected = next(Chem.SDMolSupplier(str(source))) + selected = atoms[atoms.chain_id == chain] + actual = atoms_to_rdkit_mol(selected) + assert Chem.MolToSmiles(Chem.RemoveHs(actual)) == Chem.MolToSmiles( + Chem.RemoveHs(expected) + ) + np.testing.assert_allclose( + selected.coord, expected.GetConformer().GetPositions(), atol=1e-3 + ) + mapping = pd.read_csv(output.with_suffix(".ligands.tsv"), sep="\t") + assert mapping["ligand_path"].tolist() == [ + str(ligand_path.resolve()), + str(second.resolve()), + ] + + +@pytest.mark.parametrize( + "smiles", + ["[B]12[B]3[B]4[B]1[B]5[B]6[B]2[B]3[B]45C6", "[Be](C)(C)(C)C"], + ids=["boron-cage", "beryllium"], +) +def test_search_accepts_supported_overvalent_sdfs(test_dir, tmp_path, smiles): + from biotite.interface.rdkit import from_mol + + from plinder.core.utils.sanitize import sanitize + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + read_mmcif_file, + ) + + molecule = Chem.MolFromSmiles(smiles, sanitize=False) + sanitize(molecule) + # These are supported by PLINDER but still rejected by strict RDKit checks. + with pytest.raises(Chem.AtomValenceException): + Chem.SanitizeMol(Chem.Mol(molecule)) + coordinates = np.arange(molecule.GetNumAtoms() * 3).reshape(-1, 3).astype(float) + conformer = Chem.Conformer(molecule.GetNumAtoms()) + for index, position in enumerate(coordinates): + conformer.SetAtomPosition(index, position) + molecule.AddConformer(conformer) + sdf = tmp_path / "pose.sdf" + with Chem.SDWriter(str(sdf)) as writer: + writer.write(molecule) + original = sdf.read_bytes() + receptor = test_dir / "reconstructed_systems/1avd__1__1.A__1.C/receptor.cif" + output = write_search_structure( + StructureInput(receptor, [sdf]), tmp_path / "query.cif", include_ligands=True + ) + atoms = get_structure_with_altloc(read_mmcif_file(output), include_bonds=True) + ligand = atoms[atoms.chain_id == "L0001"] + expected = from_mol(molecule, conformer_id=0, add_hydrogen=False) + np.testing.assert_allclose(ligand.coord, coordinates, atol=1e-3) + np.testing.assert_array_equal(ligand.element, expected.element) + np.testing.assert_array_equal(ligand.charge, expected.charge) + np.testing.assert_array_equal(ligand.bonds.as_array(), expected.bonds.as_array()) + assert sdf.read_bytes() == original + + +def test_search_rejects_unrepairable_ligand_valence(test_dir, tmp_path): + molecule = Chem.MolFromSmiles("C(C)(C)(C)(C)C", sanitize=False) + molecule.UpdatePropertyCache(strict=False) + conformer = Chem.Conformer(molecule.GetNumAtoms()) + for index in range(molecule.GetNumAtoms()): + conformer.SetAtomPosition(index, (float(index), 0.0, 0.0)) + molecule.AddConformer(conformer) + sdf = tmp_path / "invalid.sdf" + with Chem.SDWriter(str(sdf)) as writer: + writer.write(molecule) + receptor = test_dir / "reconstructed_systems/1avd__1__1.A__1.C/receptor.cif" + with pytest.raises(Chem.AtomValenceException): + write_search_structure( + StructureInput(receptor, [sdf]), + tmp_path / "query.cif", + include_ligands=True, + ) + + +@pytest.mark.parametrize("suffix", [".pdb", ".PDB.gz"]) +@pytest.mark.parametrize("include_ligands", [False, True]) +def test_pdb_search_sequences_exclude_nonpolymers( + test_dir, tmp_path, suffix, include_ligands +): + import biotite.structure as struc + from biotite.structure.io import pdb + + from plinder.core.scores.custom import write_custom_query_files + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + read_mmcif_file, + ) + + # Waters/ions share author chains with proteins; MSE is also HETATM. + atoms = struc.AtomArray(9) + atoms.chain_id = np.array(["A"] * 6 + ["B"] * 3) + atoms.res_name = np.array( + ["ALA", "HOH", "MSE", "ZN", "GLY", "HOH", "SER", "CL", "THR"] + ) + atoms.res_id = np.array([10, 501, 10, 502, 20, 503, 40, 601, 45]) + atoms.ins_code[2] = "A" + atoms.hetero = np.array([False, True, True, True, False, True, False, True, False]) + atoms.atom_name = np.array(["CA", "O", "CA", "ZN", "CA", "O", "CA", "CL", "CA"]) + atoms.element = np.array(["C", "O", "C", "Zn", "C", "O", "C", "Cl", "C"]) + atoms.coord = np.arange(27, dtype=float).reshape(9, 3) + source = tmp_path / f"receptor{suffix}" + pdb_file = pdb.PDBFile() + pdb_file.set_structure(atoms) + with ( + gzip.open(source, "wt") if suffix.endswith(".gz") else source.open("w") + ) as stream: + pdb_file.write(stream) + original = source.read_bytes() + sdf = test_dir / "reconstructed_systems/1avd__1__1.A__1.C/ligand_files/1.C.sdf" + output = write_search_structure( + StructureInput(source, [sdf] if include_ligands else None), + tmp_path / "query.cif", + include_ligands=include_ligands, + ) + cif = read_mmcif_file(output) + converted = get_structure_with_altloc(cif, include_bonds=True) + protein = converted[np.isin(converted.chain_id, ["A", "B"])] + assert protein.res_name.tolist() == ["ALA", "MSE", "GLY", "SER", "THR"] + assert protein.chain_id.tolist() == ["A", "A", "A", "B", "B"] + assert protein.res_id.tolist() == [1, 2, 3, 1, 2] + assert protein.ins_code.tolist() == ["", "A", "", "", ""] + np.testing.assert_allclose(protein.coord, atoms.coord[[0, 2, 4, 6, 8]]) + sites = cif.block["atom_site"] + selected = np.isin(sites["label_asym_id"].as_array(str), ["A", "B"]) + assert sites["auth_seq_id"].as_array(int)[selected].tolist() == [10, 10, 20, 40, 45] + assert cif.block["entity_poly_seq"]["mon_id"].as_array(str).tolist() == [ + "ALA", + "MSE", + "GLY", + "SER", + "THR", + ] + assert ("L0001" in converted.chain_id) == include_ligands + queries = write_custom_query_files( + [output], work_dir=tmp_path / "search", min_chain_length=1 + ) + manifest = pd.read_parquet(queries.chain_manifest).set_index("chain_asym_id") + assert set(manifest.index) == {"A", "B"} + assert manifest.loc["A", "sequence_length"] == 3 + assert manifest.loc["B", "sequence"] == "ST" + assert list(manifest.loc["A", "resolved_residue_numbers"]) == [1, 2, 3] + assert list(manifest.loc["B", "resolved_residue_numbers"]) == [1, 2] + assert source.read_bytes() == original + + +def test_search_dispatches_fasta_folder_and_table(test_dir, tmp_path, monkeypatch): + module = importlib.import_module("plinder.core.scores.search") + calls = [] + monkeypatch.setattr( + module, + "score_custom_sequence_file", + lambda source, **kw: calls.append((source, kw)), + ) + monkeypatch.setattr( + module, + "score_custom_cif_files", + lambda sources, **kw: calls.append((sources, kw)), + ) + module.search(tmp_path / "query.fasta", output_dir=tmp_path / "fasta_search") + assert calls[-1][1]["backends"] == ("mmseqs",) + folder = tmp_path / "models" + folder.mkdir() + original = test_dir / "reconstructed_systems/1avd__1__1.A__1.C/receptor.cif" + (folder / "one.cif").write_bytes(original.read_bytes()) + module.search(folder, output_dir=tmp_path / "folder_search") + assert calls[-1][1]["include_ligands"] is False + table = pd.DataFrame({"input_id": ["custom_id"], "structure_path": [str(original)]}) + module.search(table, output_dir=tmp_path / "table_search", mode="ligands") + assert calls[-1][0][0].name == "custom_id.cif" + assert calls[-1][1]["include_ligands"] is True + with pytest.raises(ValueError, match="input table"): + module.search(folder, output_dir=tmp_path / "bad", mode="ligands") + with pytest.raises(ValueError, match="FASTA inputs"): + module.search( + tmp_path / "query.fa", output_dir=tmp_path / "bad", mode="interfaces" + ) + + +def test_search_annotation_keeps_dotted_chain_ids(test_dir, tmp_path, monkeypatch): + from plinder.core.scores.custom import annotate_custom_cif_files + from plinder.data.annotations import ligand_utils + + monkeypatch.setattr(ligand_utils, "BINDING_AFFINITY", {}) + root = test_dir / "reconstructed_systems/1avd__1__1.A__1.C" + source = StructureInput(root / "receptor.cif", [root / "ligand_files/1.C.sdf"]) + cif = write_search_structure(source, tmp_path / "paired.cif", include_ligands=True) + annotations = annotate_custom_cif_files( + [cif], work_dir=tmp_path / "annotated", include_interfaces=False + ) + entry = annotations.entries_by_structure["paired"] + rows = pd.read_parquet(annotations.annotation_table) + assert not rows.empty + assert "1.A" in entry.chains + assert entry.chains["1.A"].holo + assert all( + "1.1.A" in system.pocket_residue_number_to_index + for system in entry.systems.values() + ) + assert not pd.read_parquet(annotations.entry_chains).empty diff --git a/tests/core/test_superimpose.py b/tests/core/test_superimpose.py index 7757ebb6f..35b3b1d44 100644 --- a/tests/core/test_superimpose.py +++ b/tests/core/test_superimpose.py @@ -1,32 +1,38 @@ -from plinder.core.index import PlinderSystem +from zipfile import ZipFile + +from biotite.sequence.io.fasta import FastaFile + from plinder.core.structure.structure import Structure -def test_superimpose_chain(read_plinder_mount): +def test_superimpose_chain(read_plinder_mount, tmp_path): """ Check if :func:`superimpose_chain()` can handle different scenarios. In all cases the superimposed structure should have the original number of atoms and a low RMSD to the fixed structure. """ - # TODO: review if this test is still relevant - pass - system_id_1 = "19hc__1__1.A_1.B__1.G" - system_id_2 = "19hc__1__1.A_1.B__1.V_1.X_1.Y" - # system_dir_1 = read_plinder_mount / "systems" / system_id_1 - # system_dir_2 = read_plinder_mount / "systems" / system_id_2 + system_id_1 = "1avd__1__1.A_2.A__1.D" + system_id_2 = "1avd__1__1.A_2.A__2.D" chain_id_1 = "1.A" - # chain_id_2 = "1.A" - struct1 = PlinderSystem(system_id=system_id_1).holo_structure - struct2 = PlinderSystem(system_id=system_id_2).holo_structure + with ZipFile(read_plinder_mount / "systems" / "av.zip") as archive: + receptor_1 = archive.extract(f"{system_id_1}/receptor.cif", tmp_path) + receptor_2 = archive.extract(f"{system_id_2}/receptor.cif", tmp_path) + sequences_1 = archive.extract(f"{system_id_1}/sequences.fasta", tmp_path) + sequences_2 = archive.extract(f"{system_id_2}/sequences.fasta", tmp_path) + struct1 = Structure( + id=system_id_1, + protein_path=receptor_1, + protein_sequence=dict(FastaFile.read_iter(sequences_1)), + ) + struct2 = Structure( + id=system_id_2, + protein_path=receptor_2, + protein_sequence=dict(FastaFile.read_iter(sequences_2)), + ) chain_1_array = struct1.protein_atom_array[ struct1.protein_atom_array.chain_id == chain_id_1 ] - # # TODO: test assertions here - # chain_2_array = struct2.protein_atom_array[ - # struct2.protein_atom_array.chain_id == chain_id_2 - # ] - super_chain_1, raw_rmsd, refined_rmsd = struct1.superimpose(struct2) assert isinstance(super_chain_1, Structure) super_chain_1_array = super_chain_1.protein_atom_array[ diff --git a/tests/core/test_table_query.py b/tests/core/test_table_query.py new file mode 100644 index 000000000..5e10dacba --- /dev/null +++ b/tests/core/test_table_query.py @@ -0,0 +1,624 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +from pathlib import Path + +import numpy as np +import pandas as pd +import pytest + +from plinder.core import PlinderRelease, query_table + + +def _write_table( + release: PlinderRelease, + artifact: str, + data: dict[str, list[object]], +) -> None: + path = release.path(artifact) + path.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame(data).to_parquet(path, index=False) + + +@pytest.fixture +def local_release(tmp_path: Path) -> PlinderRelease: + release = PlinderRelease(tmp_path) + _write_table( + release, + "annotation_table", + { + "ligand_id": ["1abc__1__1.L", "2def__1__1.M", "3ghi__1__1.N"], + "system_id": [ + "1abc__1__1.A__1.L", + "2def__1__1.B__1.M", + "3ghi__1__1.C__1.N", + ], + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "ligand_ccd_code": ["ATP", "ADP", "NA"], + "entry_resolution": [99.0, 99.0, 99.0], + "entry_release_date": ["1900-01-01"] * 3, + }, + ) + _write_table( + release, + "ligand_affinity", + { + "ligand_id": ["1abc__1__1.L", "2def__1__1.M", "3ghi__1__1.N"], + "ligand_binding_affinity": [None, 8.0, None], + "ligand_binding_affinity_endpoint": [None, "Kd", None], + "ligand_binding_affinity_measurement_count": [None, 1, None], + "system_has_binding_affinity": [False, True, False], + }, + ) + _write_table( + release, + "system_validation", + { + "system_id": [ + "1abc__1__1.A__1.L", + "2def__1__1.B__1.M", + "3ghi__1__1.C__1.N", + ], + "system_pocket_validation_average_rscc": [0.95, 0.8, None], + }, + ) + _write_table( + release, + "interface_annotations", + { + "system_id": ["1abc__1__1.A--1.B", "2def__1__1.X--1.Y"], + "entry_pdb_id": ["1abc", "2def"], + }, + ) + _write_table( + release, + "interface_clusters", + { + "system_id": ["1abc__1__1.A--1.B", "2def__1__1.X--1.Y"], + "interface_qcov__50__directed_set_cover": ["interface_a", "interface_b"], + }, + ) + _write_table( + release, + "entry_metadata", + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "entry_resolution": [1.5, 2.5, None], + "entry_release_date": ["2020-01-01", "2021-01-01", "2022-01-01"], + }, + ) + _write_table( + release, + "ligand_pocket_membership", + { + "ligand_id": ["1abc__1__1.L", "2def__1__1.M"], + "system_id": ["1abc__1__1.A__1.L", "2def__1__1.B__1.M"], + "pocket_cluster": ["cluster_a", "cluster_b"], + }, + ) + _write_table( + release, + "ligand_clusters", + { + "ligand_id": ["1abc__1__1.L", "2def__1__1.M", "3ghi__1__1.N"], + "pocket_qcov__50__ligand__directed_set_cover": [ + "cover_a", + "cover_a", + "cover_b", + ], + }, + ) + _write_table( + release, + "linked_apo_structures", + { + "reference_system_id": ["1abc__1__1.A__1.L"], + "linked_structure_id": ["2def_B"], + "source_entry_id": ["2def"], + "rank": [1], + }, + ) + _write_table( + release, + "ligand_mmp_pairs", + { + "ligand_smiles_id_1": [0], + "ligand_smiles_id_2": [1], + "transformation": ["*O>>*N"], + "shared_core_smiles": ["*C"], + "ligand_1_shared_core_fraction": [1 / 3], + }, + ) + return release + + +def test_requested_cluster_column_is_joined_automatically( + local_release: PlinderRelease, +) -> None: + cluster_column = "pocket_qcov__50__ligand__directed_set_cover" + result = query_table( + "annotation", + columns=["ligand_id", cluster_column], + filters=[(cluster_column, "==", "cover_b")], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "3ghi__1__1.N", + cluster_column: "cover_b", + } + ] + + +@pytest.fixture +def protein_cluster_release(tmp_path: Path) -> PlinderRelease: + release = PlinderRelease(tmp_path) + keys = { + "entry_pdb_id": ["1abc", "1abc", "2def", "3ghi"], + "chain_asym_id": ["A", "B_2", "1.A", "D"], + } + _write_table( + release, + "entry_chains", + { + **keys, + "chain_sequence": ["AAAA", "BBBB", None, "ATGC"], + "chain_receptor_type": ["protein", "protein", "protein", "dna"], + }, + ) + for kind in ("sequence", "structure"): + _write_table( + release, + f"protein_{kind}_clusters", + { + "entry_pdb_id": keys["entry_pdb_id"][:3], + "chain_asym_id": keys["chain_asym_id"][:3], + "representative_entry_pdb_id": ["1abc", "1abc", None], + "representative_chain_asym_id": ["A", "B_2", None], + "is_representative": [True, True, None], + "status": [ + "clustered", + "clustered", + "missing_sequence" + if kind == "sequence" + else "insufficient_coordinates", + ], + }, + ) + _write_table(release, "alignment_chain_lookup", keys) + assembly_keys = {name: values + [values[0]] for name, values in keys.items()} + _write_table( + release, + "entry_biounit_chains", + {**assembly_keys, "chain_instance": ["1.A", "1.B_2", "1.1.A", "1.D", "2.A"]}, + ) + _write_table( + release, + "ligand_pocket_residues", + {**assembly_keys, "residue_label_seq_id": [10, 20, 30, 40, 50]}, + ) + return release + + +@pytest.mark.parametrize("kind", ["sequence", "structure"]) +def test_protein_cluster_representatives_join_sequences(protein_cluster_release, kind): + result = query_table( + f"protein_{kind}_clusters", + columns=["entry_pdb_id", "chain_asym_id", "chain_sequence"], + filters=[("is_representative", "==", True)], + release=protein_cluster_release, + ).sort_values("chain_asym_id") + assert result.to_dict("records") == [ + {"entry_pdb_id": "1abc", "chain_asym_id": "A", "chain_sequence": "AAAA"}, + {"entry_pdb_id": "1abc", "chain_asym_id": "B_2", "chain_sequence": "BBBB"}, + ] + + +@pytest.mark.parametrize("kind", ["sequence", "structure"]) +@pytest.mark.parametrize( + "base", + [ + "entry_chains", + "entry_biounit_chains", + "alignment_chain_lookup", + "ligand_pocket_residues", + ], +) +def test_protein_cluster_joins_preserve_chain_rows(protein_cluster_release, kind, base): + result = query_table( + base, + columns=[ + "entry_pdb_id", + "chain_asym_id", + "representative_chain_asym_id", + "status", + ], + joins=[f"protein_{kind}_clusters"], + release=protein_cluster_release, + ) + assert len(result) == ( + 5 if base in {"entry_biounit_chains", "ligand_pocket_residues"} else 4 + ) + assert set( + result.loc[result.chain_asym_id == "A", "representative_chain_asym_id"] + ) == {"A"} + assert ( + result.loc[result.chain_asym_id == "B_2", "representative_chain_asym_id"].item() + == "B_2" + ) + assert result.loc[result.entry_pdb_id == "3ghi", "status"].isna().all() + assert result.loc[result.entry_pdb_id == "2def", "status"].item() == ( + "missing_sequence" if kind == "sequence" else "insufficient_coordinates" + ) + + +def test_chain_query_requires_choice_between_protein_cluster_tables( + protein_cluster_release, +): + with pytest.raises(ValueError, match="multiple related tables"): + query_table( + "entry_chains", + columns=["is_representative"], + release=protein_cluster_release, + ) + + +def test_requested_interface_cluster_column_is_joined_automatically( + local_release: PlinderRelease, +) -> None: + cluster_column = "interface_qcov__50__directed_set_cover" + result = query_table( + "interface_annotations", + columns=["system_id", cluster_column], + filters=[(cluster_column, "==", "interface_b")], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "system_id": "2def__1__1.X--1.Y", + cluster_column: "interface_b", + } + ] + + +def test_query_table_infers_related_tables_without_changing_ligand_rows( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=[ + "ligand_id", + "entry_resolution", + "entry_release_date", + "pocket_cluster", + ], + filters=[ + ("entry_resolution", "<=", 2.0), + [ + ("pocket_cluster", "==", "cluster_a"), + ("ligand_id", "==", "not a ligand"), + ], + ], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "1abc__1__1.L", + "entry_resolution": 1.5, + "entry_release_date": "2020-01-01", + "pocket_cluster": "cluster_a", + } + ] + + +def test_requested_entry_metadata_is_joined_automatically( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=["ligand_id", "entry_resolution"], + release=local_release, + ) + + assert result["entry_resolution"].tolist()[:2] == [1.5, 2.5] + assert pd.isna(result["entry_resolution"].iloc[2]) + + +def test_requested_system_validation_is_joined_automatically( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=["ligand_id", "system_pocket_validation_average_rscc"], + filters=[("system_pocket_validation_average_rscc", ">=", 0.9)], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "1abc__1__1.L", + "system_pocket_validation_average_rscc": 0.95, + } + ] + + +def test_pocket_membership_can_join_system_validation_directly( + local_release: PlinderRelease, +) -> None: + result = query_table( + "ligand_pocket_membership", + columns=["ligand_id", "system_pocket_validation_average_rscc"], + filters=[("system_pocket_validation_average_rscc", ">=", 0.9)], + joins=["annotation"], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "1abc__1__1.L", + "system_pocket_validation_average_rscc": 0.95, + } + ] + + +def test_sparse_sidecar_does_not_erase_base_identifiers( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=["ligand_id", "system_id", "pocket_cluster"], + filters=[("system_id", "==", "3ghi__1__1.C__1.N")], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "3ghi__1__1.N", + "system_id": "3ghi__1__1.C__1.N", + "pocket_cluster": None, + } + ] + + +def test_annotation_release_dates_come_from_entry_metadata( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=["ligand_id", "entry_release_date"], + filters=[("entry_release_date", ">=", "2022-01-01")], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_id": "3ghi__1__1.N", + "entry_release_date": "2022-01-01", + } + ] + + +def test_annotation_adds_entry_metadata_only_when_requested( + local_release: PlinderRelease, +) -> None: + result = query_table("annotation", release=local_release) + + assert "entry_release_date" not in result.columns + assert "entry_resolution" not in result.columns + requested = query_table( + "annotation", + columns=["ligand_id", "entry_resolution"], + release=local_release, + ) + assert requested["entry_resolution"].tolist()[:2] == [1.5, 2.5] + assert pd.isna(requested["entry_resolution"].iloc[2]) + + +def test_annotation_binding_affinity_columns_join_from_sidecar( + local_release: PlinderRelease, +) -> None: + default = query_table("annotation", release=local_release) + assert "ligand_binding_affinity" not in default.columns + result = query_table( + "annotation", + columns=["ligand_id", "ligand_binding_affinity"], + filters=[("system_has_binding_affinity", "==", True)], + release=local_release, + ) + assert result["ligand_id"].tolist() == ["2def__1__1.M"] + assert result["ligand_binding_affinity"].tolist() == [8.0] + + joined = query_table( + "ligand_pocket_membership", + columns=["ligand_id", "ligand_binding_affinity_endpoint"], + release=local_release, + ) + endpoints = joined["ligand_binding_affinity_endpoint"] + assert endpoints.isna().tolist() == [True, False] + assert endpoints.iloc[1] == "Kd" + + +def test_query_table_uses_bound_filter_parameters( + local_release: PlinderRelease, +) -> None: + result = query_table( + "annotation", + columns=["ligand_id"], + filters=[("ligand_id", "==", "1abc__1__1.L' OR true --")], + release=local_release, + ) + + assert result.empty + + +def test_query_table_accepts_numpy_filter_values( + local_release: PlinderRelease, +) -> None: + scalar = query_table( + "ligand_mmp_pairs", + columns=["ligand_smiles_id_1"], + filters=[("ligand_smiles_id_1", "==", np.int32(0))], + release=local_release, + ) + members = query_table( + "ligand_mmp_pairs", + columns=["ligand_smiles_id_1"], + filters=[("ligand_smiles_id_1", "in", np.array([0, 30], dtype=np.int32))], + release=local_release, + ) + + assert scalar["ligand_smiles_id_1"].tolist() == [0] + assert members["ligand_smiles_id_1"].tolist() == [0] + + +def test_query_linked_apo_with_source_entry_metadata( + local_release: PlinderRelease, +) -> None: + result = query_table( + "linked_apo_structures", + columns=["linked_structure_id", "entry_resolution"], + release=local_release, + ) + + assert result.to_dict("records") == [ + {"linked_structure_id": "2def_B", "entry_resolution": 2.5} + ] + + +def test_query_ligand_mmp_pairs(local_release: PlinderRelease) -> None: + result = query_table( + "ligand_mmp_pairs", + columns=[ + "ligand_smiles_id_1", + "ligand_smiles_id_2", + "ligand_1_shared_core_fraction", + ], + filters=[("ligand_1_shared_core_fraction", ">=", 0.3)], + release=local_release, + ) + + assert result.to_dict("records") == [ + { + "ligand_smiles_id_1": 0, + "ligand_smiles_id_2": 1, + "ligand_1_shared_core_fraction": pytest.approx(1 / 3), + } + ] + + +@pytest.mark.parametrize("include_identifiers", [False, True]) +def test_residue_queries_join_annotation_and_membership( + local_release: PlinderRelease, include_identifiers: bool +) -> None: + _write_table( + local_release, + "ligand_pocket_residues", + { + "ligand_id": ["1abc__1__1.L"], + "system_id": ["1abc__1__1.A__1.L"], + "entry_pdb_id": ["1abc"], + "residue_label_seq_id": [10], + }, + ) + expected = { + "ligand_id": "1abc__1__1.L", + "ligand_ccd_code": "ATP", + "pocket_cluster": "cluster_a", + } + if include_identifiers: + expected.update(system_id="1abc__1__1.A__1.L", entry_pdb_id="1abc") + + result = query_table( + "ligand_pocket_residues", + columns=list(expected), + release=local_release, + ) + assert result.to_dict("records") == [expected] + + +def test_query_table_rejects_unregistered_related_tables( + local_release: PlinderRelease, +) -> None: + with pytest.raises(ValueError, match="available related tables"): + query_table( + "entry_metadata", + joins=["annotation"], + release=local_release, + ) + + +def test_query_table_rejects_unavailable_columns( + local_release: PlinderRelease, +) -> None: + with pytest.raises(ValueError, match="columns .* are unavailable"): + query_table( + "annotation", + columns=["not_a_column"], + release=local_release, + ) + + +def test_query_table_requires_a_choice_for_ambiguous_related_columns( + tmp_path: Path, +) -> None: + release = PlinderRelease(tmp_path) + _write_table( + release, + "annotation_table", + {"ligand_id": ["1abc__1__1.L"], "entry_pdb_id": ["1abc"]}, + ) + _write_table( + release, + "entry_metadata", + { + "entry_pdb_id": ["1abc"], + "metadata_only": [3], + "shared_value": [1], + }, + ) + _write_table( + release, + "entry_sources", + {"entry_pdb_id": ["1abc"], "shared_value": [2], "source_only": [4]}, + ) + + with pytest.raises(ValueError, match="available from multiple related tables"): + query_table( + "annotation", + columns=["ligand_id", "shared_value"], + release=release, + ) + + inferred = query_table( + "annotation", + columns=["ligand_id", "shared_value", "metadata_only"], + release=release, + ) + assert inferred.to_dict("records") == [ + { + "ligand_id": "1abc__1__1.L", + "shared_value": 1, + "metadata_only": 3, + } + ] + + selected = query_table( + "annotation", + columns=["ligand_id", "shared_value"], + joins=["entry_metadata"], + release=release, + ) + assert selected.to_dict("records") == [ + {"ligand_id": "1abc__1__1.L", "shared_value": 1} + ] + + with pytest.raises(ValueError, match="joined column 'shared_value'"): + query_table( + "annotation", + columns=["ligand_id", "metadata_only", "source_only"], + release=release, + ) diff --git a/tests/core/test_transforms.py b/tests/core/test_transforms.py index 2095259d2..64a82a032 100644 --- a/tests/core/test_transforms.py +++ b/tests/core/test_transforms.py @@ -1,5 +1,5 @@ import pytest -from plinder.core import PlinderSystem + from plinder.core.loader.transforms import ( SelectAtomTypes, StructureTransform, @@ -7,8 +7,8 @@ from plinder.core.utils import constants as pc -def test_transform_abc(read_plinder_mount): - s = PlinderSystem(system_id="19hc__1__1.A_1.B__1.V_1.X_1.Y").holo_structure +def test_transform_abc(cached_plinder_system): + s = cached_plinder_system("1avd__1__1.A__1.C").holo_structure with pytest.raises(NotImplementedError): StructureTransform().transform(s) @@ -16,17 +16,17 @@ def test_transform_abc(read_plinder_mount): @pytest.mark.parametrize( "system_id, atom_types", [ - ("19hc__1__1.A_1.B__1.V_1.X_1.Y", ["CA"]), - ("19hc__1__1.A_1.B__1.V_1.X_1.Y", ["CA", "N", "C", "O"]), - ("19hc__1__1.A_1.B__1.V_1.X_1.Y", ["foo"]), + ("1avd__1__1.A__1.C", ["CA"]), + ("1avd__1__1.A__1.C", ["CA", "N", "C", "O"]), + ("1avd__1__1.A__1.C", ["foo"]), ], ) def test_select_atom_types_structure_transform( - read_plinder_mount, system_id, atom_types + cached_plinder_system, system_id, atom_types ): valid_atom_names = set(pc.ALL_ATOMS) expected_atom_names = set(atom_types).intersection(valid_atom_names) - s = PlinderSystem(system_id=system_id).holo_structure + s = cached_plinder_system(system_id).holo_structure t = SelectAtomTypes(atom_types=atom_types) assert len(s.protein_unique_atom_names) > len(expected_atom_names) s = t.transform(s) diff --git a/tests/data/annotations/test_affinity.py b/tests/data/annotations/test_affinity.py new file mode 100644 index 000000000..45ee582cc --- /dev/null +++ b/tests/data/annotations/test_affinity.py @@ -0,0 +1,193 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.data.annotations.affinity import ( + build_ligand_affinity_table, + matched_affinity, + publish_affinity_tables, +) + + +def test_matched_affinity_selects_one_target() -> None: + candidates = [ + {"target_sequence": "ACDEFG", "endpoint": "Ki", "pchembl": 9.0, "count": 1}, + {"target_sequence": "ACDEFA", "endpoint": "Ki", "pchembl": 6.0, "count": 1}, + ] + assert matched_affinity(candidates, {"1.A": "ACDEFG"}) == (9.0, "Ki", 1) + assert matched_affinity(candidates, {"1.A": "ACDEFA"}) == (6.0, "Ki", 1) + + +def test_matched_affinity_rejects_missing_or_ambiguous_targets() -> None: + candidates = [ + {"target_sequence": "ACDEFG", "endpoint": "Ki", "pchembl": 9.0, "count": 1}, + {"target_sequence": "ACDEFA", "endpoint": "Ki", "pchembl": 6.0, "count": 1}, + ] + assert matched_affinity(candidates, {}) is None + assert matched_affinity(candidates, {"1.A": "TTTTTT"}) is None + assert matched_affinity(candidates, {"1.A": "ACDEFG", "1.B": "ACDEFA"}) is None + + +def test_build_ligand_affinity_table_matches_receptor_sequences(tmp_path: Path) -> None: + index_dir = tmp_path / "index" + affinity_dir = tmp_path / "dbs" / "affinity" + index_dir.mkdir() + affinity_dir.mkdir(parents=True) + annotation_path = index_dir / "annotation_table.parquet" + chains_path = index_dir / "entry_chains.parquet" + candidates_path = affinity_dir / "candidates.parquet" + pd.DataFrame( + { + "ligand_id": ["lig1", "lig2", "lig3"], + "system_id": ["sys1", "sys1", "sys2"], + "entry_pdb_id": ["1abc", "1abc", "2def"], + "ligand_ccd_code": ["LIG", "ATP", "LIG"], + "ligand_protein_chains_asym_id": [["1.A"], ["1.A"], ["1.B"]], + } + ).to_parquet(annotation_path, index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "B"], + "chain_sequence": ["ACDEFG", "HIJKLM"], + } + ).to_parquet(chains_path, index=False) + pd.DataFrame( + { + "pdbid_ligid": ["1ABC_LIG", "2DEF_LIG"], + "target_sequence": ["ACDEFG", "ACDEFG"], + "endpoint": ["Ki", "Ki"], + "pchembl": [8.0, 9.0], + "count": [2, 1], + } + ).to_parquet(candidates_path, index=False) + + result = build_ligand_affinity_table( + annotation_path, chains_path, candidates_path + ).set_index("ligand_id") + + assert result.loc["lig1", "ligand_binding_affinity"] == pytest.approx(8.0) + assert result.loc["lig1", "ligand_binding_affinity_endpoint"] == "Ki" + assert result.loc["lig1", "ligand_binding_affinity_measurement_count"] == 2 + assert pd.isna(result.loc["lig2", "ligand_binding_affinity"]) + assert bool(result.loc["lig2", "system_has_binding_affinity"]) + assert pd.isna(result.loc["lig3", "ligand_binding_affinity"]) + assert not bool(result.loc["lig3", "system_has_binding_affinity"]) + + pd.DataFrame({"source_row": [7]}).to_parquet( + affinity_dir / "measurements.parquet", index=False + ) + publish_affinity_tables(tmp_path) + published = pd.read_parquet(index_dir / "ligand_affinity.parquet") + assert published["ligand_binding_affinity"].notna().sum() == 1 + assert pd.read_parquet(index_dir / "bindingdb_measurements.parquet")[ + "source_row" + ].tolist() == [7] + + +def test_build_ligand_affinity_table_keeps_empty_schema(tmp_path: Path) -> None: + annotation_path = tmp_path / "annotation.parquet" + chains_path = tmp_path / "chains.parquet" + candidates_path = tmp_path / "candidates.parquet" + pd.DataFrame( + columns=[ + "ligand_id", + "system_id", + "entry_pdb_id", + "ligand_ccd_code", + "ligand_protein_chains_asym_id", + ] + ).to_parquet(annotation_path) + pd.DataFrame( + columns=["entry_pdb_id", "chain_asym_id", "chain_sequence"] + ).to_parquet(chains_path) + pd.DataFrame( + columns=["pdbid_ligid", "target_sequence", "endpoint", "pchembl", "count"] + ).to_parquet(candidates_path) + + result = build_ligand_affinity_table(annotation_path, chains_path, candidates_path) + + assert result.empty + assert str(result["ligand_binding_affinity"].dtype) == "float64" + assert str(result["ligand_binding_affinity_measurement_count"].dtype) == "Int64" + assert str(result["system_has_binding_affinity"].dtype) == "bool" + + +def test_updated_affinity_matches_full_rebuild(tmp_path: Path) -> None: + base = tmp_path / "base" + updated = tmp_path / "updated" + for root in (base, updated): + (root / "index").mkdir(parents=True) + affinity_dir = base / "dbs" / "affinity" + affinity_dir.mkdir(parents=True) + pd.DataFrame( + { + "pdbid_ligid": ["1ABC_LIG", "2DEF_LIG", "3GHI_LIG"], + "target_sequence": ["ACDEFG", "HIJKLM", "NPQRST"], + "endpoint": ["Ki", "Ki", "Kd"], + "pchembl": [8.0, 9.0, 7.0], + "count": [1, 1, 1], + } + ).to_parquet(affinity_dir / "candidates.parquet", index=False) + pd.DataFrame({"source_row": [7]}).to_parquet( + affinity_dir / "measurements.parquet", index=False + ) + + def write_index(root: Path, entries: list[tuple[str, str, str]]) -> None: + pd.DataFrame( + { + "ligand_id": [ligand for _, ligand, _ in entries], + "system_id": [f"{pdb_id}__1" for pdb_id, _, _ in entries], + "entry_pdb_id": [pdb_id for pdb_id, _, _ in entries], + "ligand_ccd_code": ["LIG"] * len(entries), + "ligand_protein_chains_asym_id": [["1.A"]] * len(entries), + } + ).to_parquet(root / "index/annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id for pdb_id, _, _ in entries], + "chain_asym_id": ["A"] * len(entries), + "chain_sequence": [sequence for _, _, sequence in entries], + } + ).to_parquet(root / "index/entry_chains.parquet", index=False) + + write_index( + base, + [ + ("1abc", "old1", "ACDEFG"), + ("2def", "old2", "HIJKLM"), + ("4jkl", "old4", "AAAAAA"), + ], + ) + publish_affinity_tables(base) + write_index( + updated, + [ + ("1abc", "old1", "ACDEFG"), + ("2def", "new2", "HIJKLM"), + ("3ghi", "new3", "NPQRST"), + ], + ) + publish_affinity_tables( + updated, + affinity_dir=affinity_dir, + base_dir=base, + changed_pdb_ids=["2def", "3ghi"], + removed_pdb_ids=["2def", "4jkl"], + ) + + expected = build_ligand_affinity_table( + updated / "index/annotation_table.parquet", + updated / "index/entry_chains.parquet", + affinity_dir / "candidates.parquet", + ) + pd.testing.assert_frame_equal( + pd.read_parquet(updated / "index/ligand_affinity.parquet"), expected + ) + assert pd.read_parquet(updated / "index/bindingdb_measurements.parquet")[ + "source_row" + ].tolist() == [7] diff --git a/tests/data/pipeline/test_collate.py b/tests/data/pipeline/test_collate.py new file mode 100644 index 000000000..1599a3206 --- /dev/null +++ b/tests/data/pipeline/test_collate.py @@ -0,0 +1,1513 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +from __future__ import annotations + +import gzip +import json +from pathlib import Path +from shutil import copy2, copytree + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +from plinder.data.annotations.affinity import publish_affinity_tables +from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + MIN_INTERFACE_RESIDUES_METADATA_KEY, +) +from plinder.data.pipeline import collate as collate_module +from plinder.data.pipeline import update_entries, updates +from plinder.data.pipeline.collate import ( + COLLATION_VERSION, + collate_shard, + finalize_collation, + finalize_collation_plan, + finalize_repair_marker, + inventory_collation_codes, + plan_collation, + planned_code_batch, + planned_inventory_code_batch, + repair_collation, + run_collation, + start_collation_plan, +) + + +def test_merge_parquet_shards_combines_small_row_groups(tmp_path: Path) -> None: + schema = pa.schema([("id", pa.int32()), ("tags", pa.list_(pa.string()))]) + shards = [] + for index in range(20): + path = tmp_path / f"shard-{index}.parquet" + pq.write_table(pa.table({"id": pa.array([index], type=pa.int32())}), path) + shards.append(path) + + output = tmp_path / "merged.parquet" + collate_module._merge_parquet_shards(shards, output, schema, row_group_size=10) + metadata = pq.read_metadata(output) + assert metadata.num_rows == 20 + assert metadata.num_row_groups == 2 + table = pq.read_table(output) + assert table.schema.equals(schema) + assert table["id"].to_pylist() == list(range(20)) + assert table["tags"].null_count == 20 + + +def _write_entry( + data_dir: Path, + pdb_id: str, + *, + ligand_rows: list[dict[str, object]], + comparability: dict[str, bool], + ph: float | None = None, +) -> None: + code = pdb_id[1:3] + raw_root = data_dir / "raw_entries" / code + raw_root.mkdir(parents=True, exist_ok=True) + system_id = f"{pdb_id}__1__1.A__1.L" + annotation_rows = [] + for ligand in ligand_rows: + row: dict[str, object] = { + "entry_pdb_id": pdb_id, + "entry_pH": ph, + "system_biounit_id": "1", + "system_id": system_id, + "system_id_no_biounit": f"{pdb_id}__1.A__1.L", + "system_id_legacy": f"{pdb_id}__1__1.A__1.L", + "system_type": "holo", + "system_protein_chains_length": [100, 200], + "system_ligand_chains": ["1.L"], + "system_ligand_chains_asym_id": ["1.L"], + "system_ligand_validation_average_rsr": 0.1, + "system_pocket_validation_average_rsr": 0.2, + "ligand_id": ligand["ligand_id"], + "ligand_id_legacy": ligand["ligand_id"], + "ligand_ccd_code": ligand["ccd"], + "ligand_protein_chains_asym_id": ["1.A"], + "ligand_smiles": "C", + "ligand_rdkit_canonical_smiles": "C", + "ligand_unique_ccd_code": ligand["ccd"], + "ligand_is_proper": ligand["proper"], + "ligand_is_lipinski": ligand["proper"], + "ligand_is_cofactor": ligand.get("cofactor", False), + "ligand_is_fragment": False, + "ligand_is_monosaccharide": False, + "ligand_is_oligosaccharide": False, + "ligand_is_mononucleotide": False, + "ligand_is_oligonucleotide": False, + "ligand_is_monopeptide": False, + "ligand_is_oligopeptide": False, + "ligand_is_artifact": ligand.get("artifact", False), + "ligand_is_other": False, + "ligand_is_covalent": False, + "ligand_is_invalid": False, + "ligand_is_ion": ligand.get("ion", False), + "system_pocket_ECOD": "retired", + "system_pocket_kinase_name": "retired", + } + for prefix in ( + "system_protein_chains_", + "system_ligand_chains_", + "ligand_protein_chains_", + "ligand_neighboring_ligand_chains_", + "ligand_interacting_ligand_chains_", + ): + row[f"{prefix}auth_id"] = ["A"] + row[f"{prefix}entity_id"] = ["1"] + row[f"{prefix}num_unresolved_residues"] = [0] + row[f"{prefix}validation_average_rsr"] = [0.1] + if f"{prefix}length" not in row: + row[f"{prefix}length"] = [100] + annotation_rows.append(row) + pd.DataFrame(annotation_rows).to_parquet( + raw_root / f"{pdb_id}.parquet", index=False + ) + + entry_dir = raw_root / pdb_id + entry_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": [pdb_id, pdb_id], + "chain_asym_id": ["A", "B"], + "chain_auth_id": ["A", "B"], + "chain_entity_id": ["1", "2"], + "chain_type": ["polypeptide(L)", "polypeptide(L)"], + "chain_receptor_type": ["protein", "protein"], + "chain_sequence": ["A" * 300, "A" * 200], + "chain_sequence_noncanonical": ["A" * 300, "A" * 200], + "chain_modified_residues": [[], []], + "chain_length": [300, 200], + "chain_num_unresolved_residues": [0, 0], + "chain_is_holo": [True, True], + "chain_is_ligand_like": [False, False], + "chain_uniprot_ids": [["P12345"], ["Q12345"]], + } + ).to_parquet(entry_dir / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id, pdb_id], + "biounit_id": ["1", "1"], + "chain_instance": ["1.A", "1.B"], + "chain_asym_id": ["A", "B"], + "chain_role": ["receptor", "receptor"], + "chain_num_contacting_ions": [0, 0], + "chain_num_contacting_artifacts": [0, 0], + "chain_num_contacting_other_ligands": [0, 0], + "chain_num_contacting_proteins": [1, 1], + } + ).to_parquet(entry_dir / "entry_biounit_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "source_mmcif_major_revision": [1], + "source_mmcif_minor_revision": [0], + } + ).to_parquet(entry_dir / "entry_source.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "entry_pH": [ph], + "entry_pH_min": [ph], + "entry_pH_max": [ph], + "entry_has_ligand_of_interest": [None], + } + ).to_parquet(entry_dir / "entry_metadata.parquet", index=False) + interface_row = dict.fromkeys(INTERFACE_ANNOTATION_SCHEMA.names) + interface_row.update( + { + "entry_pdb_id": pdb_id, + "system_id": f"{pdb_id}__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [1, 2, 3, 4, 5, 6, 7], + "interface_chain_1_residue_indices": [0, 1, 2, 3, 4, 5, 6], + "interface_chain_2_residue_numbers": [11, 12, 13, 14, 15, 16, 17], + "interface_chain_2_residue_indices": [0, 1, 2, 3, 4, 5, 6], + "interface_num_contact_residue_pairs": 7, + "prodigy_is_annotated": False, + } + ) + pq.write_table( + pa.Table.from_pylist([interface_row], schema=INTERFACE_ANNOTATION_SCHEMA), + entry_dir / "interfaces.parquet", + ) + _set_interface_threshold(entry_dir / "interfaces.parquet", 7) + + proper = [row for row in ligand_rows if row["proper"]] + ligand_table = pd.DataFrame( + { + "pdb_id": [pdb_id for _ in proper], + "system_id": [system_id for _ in proper], + "ligand_rdkit_canonical_smiles": ["C" for _ in proper], + "ligand_ccd_code": [str(row["ccd"]) for row in proper], + "ligand_id": [str(row["ligand_id"]) for row in proper], + "ligand_asym_id": ["L" for _ in proper], + "ligand_is_shape_comparable": [ + comparability[str(row["ligand_id"])] for row in proper + ], + } + ) + ligand_root = data_dir / "ligands" + ligand_root.mkdir(exist_ok=True) + ligand_table.to_parquet(ligand_root / f"{pdb_id}.parquet", index=False) + + +def _write_release(data_dir: Path) -> None: + _write_entry( + data_dir, + "1abc", + ligand_rows=[ + { + "ligand_id": "1abc__1__1.L", + "ccd": "ATP", + "proper": True, + "cofactor": True, + }, + { + "ligand_id": "1abc__1__1.Z", + "ccd": "ZN", + "proper": False, + "ion": True, + }, + ], + comparability={"1abc__1__1.L": True}, + ) + _write_entry( + data_dir, + "2def", + ligand_rows=[{"ligand_id": "2def__1__1.L", "ccd": "LIG", "proper": True}], + comparability={"2def__1__1.L": False}, + ph=7.4, + ) + + +@pytest.fixture +def entry_update_case(tmp_path, monkeypatch): + base = tmp_path / "base" + _write_release(base) + _write_entry( + base, + "3ghi", + ligand_rows=[{"ligand_id": "3ghi__1__1.L", "ccd": "ATP", "proper": True}], + comparability={"3ghi__1__1.L": True}, + ) + run_collation(base, memory_limit="1GB") + for relative in update_entries.REQUIRED_REFERENCE_FILES: + path = base / relative + path.parent.mkdir(parents=True, exist_ok=True) + if path.suffix == ".parquet": + columns = ( + ["pdbid_ligid", "target_sequence", "endpoint", "pchembl", "count"] + if path.name == "candidates.parquet" + else ["source_row", "pdb_id", "ligand_het_id", "endpoint"] + ) + pd.DataFrame(columns=columns).to_parquet(path, index=False) + else: + path.write_text("{}") + publish_affinity_tables(base) + root = tmp_path / "nextgen" + (root / "holdings").mkdir(parents=True) + revisions = {"1abc": (2, 0), "3ghi": (1, 0), "4jkl": (1, 0)} + for name, values in { + "current_file_holdings": {key: {"mmcif": [key]} for key in revisions}, + "released_structures_last_modified_dates": { + key: "2026-07-01" for key in revisions + }, + }.items(): + with gzip.open(root / f"holdings/{name}.json.gz", "wt") as handle: + json.dump(values, handle) + monkeypatch.setattr( + updates, + "_read_revision", + lambda path: revisions[path.parent.name.removeprefix("pdb_0000")], + ) + obsolete = tmp_path / "obsolete.dat" + obsolete.write_text("OBSLTE 01-JUL-26 2DEF 4JKL\n") + plan_dir = tmp_path / "plan" + updates.plan_update( + base, nextgen_root=root, obsolete_path=obsolete, output_dir=plan_dir + ) + calls = [] + + def ingest(**kwargs): + calls.append(kwargs["pdb_ids"]) + destination = kwargs["output_root"] + for pdb_id in kwargs["pdb_ids"]: + entry = destination / "raw_entries" / pdb_id[1:3] / pdb_id + if entry.exists(): + continue + _write_entry( + destination, + pdb_id, + ligand_rows=[ + {"ligand_id": f"{pdb_id}__1__1.L", "ccd": "ADP", "proper": True} + ], + comparability={f"{pdb_id}__1__1.L": True}, + ) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "source_mmcif_major_revision": [revisions[pdb_id][0]], + "source_mmcif_minor_revision": [revisions[pdb_id][1]], + } + ).to_parquet(entry / "entry_source.parquet", index=False) + chains = pd.read_parquet(entry / "entry_chains.parquet") + chains["chain_sequence"] = chains.chain_length.map( + lambda length: "C" * length + ) + chains["chain_sequence_noncanonical"] = chains.chain_sequence + chains.to_parquet(entry / "entry_chains.parquet", index=False) + (entry / "ligand_files").mkdir() + (entry / "ligand_files/L.sdf").write_text("new ligand pose") + return destination / "metrics.json", False + + monkeypatch.setattr(update_entries, "ingest_pdb_batch", ingest) + args = { + "plan_dir": plan_dir, + "output_dir": tmp_path / "updated", + "validation_root": tmp_path, + "annotation_cfg": {}, + "entry_cfg": {}, + "interface_cfg": {"min_interface_residues": 7, "annotate_prodigy": False}, + "threads": 1, + "memory_limit": "1GB", + } + return base, args, calls + + +def _index_bytes(root): + return { + path.name: path.read_bytes() + for path in (root / "index").glob("*") + if path.is_file() + } + + +def test_weekly_update_rejects_plan_for_other_base_revision( + entry_update_case, monkeypatch +): + _, args, _ = entry_update_case + plan, entries = updates.load_update_plan(args["plan_dir"]) + entries.loc[entries.pdb_id.eq("1abc"), "previous_minor_revision"] = 99 + monkeypatch.setattr(update_entries, "load_update_plan", lambda _: (plan, entries)) + + with pytest.raises(ValueError, match="base entry revisions"): + update_entries.apply_entry_update(**args) + + +def test_weekly_entry_update_matches_full_collation(entry_update_case, tmp_path): + base, args, calls = entry_update_case + before = _index_bytes(base) + report = update_entries.apply_entry_update(**args) + assert report["status"] == "requires_downstream_repair" + assert report["ingested_pdb_ids"] == ["1abc", "4jkl"] + assert report["obsolete_pdb_ids"] == ["2def"] + assert calls == [["1abc", "4jkl"]] + assert _index_bytes(base) == before + output = args["output_dir"] + assert not (output / "scores").exists() + assert not (output / "ligand_sampling").exists() + assert (output / ".incoming/raw_entries/ab/1abc/ligand_files/L.sdf").is_file() + full = tmp_path / "full" + copytree(output / ".incoming/raw_entries", full / "raw_entries") + copytree(output / ".incoming/ligands", full / "ligands") + copytree(base / "raw_entries/gh", full / "raw_entries/gh") + copy2(base / "ligands/3ghi.parquet", full / "ligands/3ghi.parquet") + run_collation(full, memory_limit="1GB") + for filename, _ in update_entries.ENTRY_TABLES.values(): + pd.testing.assert_frame_equal( + pd.read_parquet(output / "index" / filename), + pd.read_parquet(full / "index" / filename), + ) + assert update_entries.apply_entry_update(**args) == report + assert calls == [["1abc", "4jkl"]] + assert ( + json.loads((output / "index/collation.json").read_text())["status"] + == "requires_downstream_repair" + ) + assert json.loads((output / "index/collation.json").read_text())["mode"] == ( + "targeted_repair" + ) + marker = json.loads((output / "index/collation.json").read_text()) + assert marker["ligand_contacts_computed"] is True + assert marker["protein_contacts_computed"] is True + assert report["ligand_contacts_computed"] is True + assert report["protein_contacts_computed"] is True + + +@pytest.mark.parametrize("with_interfaces", [True, False]) +def test_weekly_update_without_incoming_ligands( + entry_update_case, tmp_path, monkeypatch, with_interfaces +): + base, args, _ = entry_update_case + before = _index_bytes(base) + + def ingest(**kwargs): + root = kwargs["output_root"] + for pdb_id in kwargs["pdb_ids"]: + directory = root / "raw_entries" / pdb_id[1:3] / pdb_id + if directory.exists(): + continue + writer = ( + _write_interface_only_entry + if with_interfaces + else _write_sidecar_only_entry + ) + writer(root, pdb_id) + source = pd.read_parquet(directory / "entry_source.parquet") + source["source_mmcif_major_revision"] = 2 if pdb_id == "1abc" else 1 + source.to_parquet(directory / "entry_source.parquet", index=False) + chains = pd.read_parquet(directory / "entry_chains.parquet") + chains["chain_is_holo"] = False + chains.to_parquet(directory / "entry_chains.parquet", index=False) + return root / "metrics.json", False + + monkeypatch.setattr(update_entries, "ingest_pdb_batch", ingest) + report = update_entries.apply_entry_update(**args) + output = args["output_dir"] + assert report["status"] == "requires_downstream_repair" + assert _index_bytes(base) == before + for name in ("annotation", "system_validation"): + filename = update_entries.ENTRY_TABLES[name][0] + incoming = output / ".incoming/index" / filename + assert pq.ParquetFile(incoming).metadata.num_rows == 0 + assert pq.read_schema(incoming).equals( + pq.read_schema(base / "index" / filename) + ) + assert set( + pd.read_parquet(output / "index/annotation_table.parquet").entry_pdb_id + ) == {"3ghi"} + + full = tmp_path / "full" + copytree(base / "raw_entries/gh", full / "raw_entries/gh") + (full / "ligands").mkdir() + copy2(base / "ligands/3ghi.parquet", full / "ligands/3ghi.parquet") + ingest(output_root=full, pdb_ids=["1abc", "4jkl"]) + run_collation(full, memory_limit="1GB") + for filename, _ in update_entries.ENTRY_TABLES.values(): + pd.testing.assert_frame_equal( + pd.read_parquet(output / "index" / filename), + pd.read_parquet(full / "index" / filename), + ) + assert update_entries.apply_entry_update(**args) == report + + +def test_collation_keeps_unknown_ligand_interest_boolean(tmp_path): + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + table = pq.read_table(tmp_path / "index/entry_metadata.parquet") + flag = table["entry_has_ligand_of_interest"] + assert flag.type == pa.bool_() + assert flag.null_count == table.num_rows == 2 + + +def test_weekly_removal_only_needs_no_raw_entries(entry_update_case, tmp_path): + base, args, calls = entry_update_case + original_plan = json.loads((args["plan_dir"] / "plan.json").read_text()) + plan_dir = tmp_path / "removal-plan" + updates.plan_update( + base, + output_dir=plan_dir, + nextgen_root=Path(original_plan["nextgen_root"]), + obsolete_path=Path(original_plan["inputs"]["obsolete"]["path"]), + pdb_ids=["2def"], + ) + args["plan_dir"] = plan_dir + # Obsolete removals operate on the existing tables, not the old raw files. + from shutil import rmtree + + rmtree(base / "raw_entries") + report = update_entries.apply_entry_update(**args) + assert report["ingested_pdb_ids"] == [] + assert calls == [] + for filename, _ in update_entries.ENTRY_TABLES.values(): + frame = pd.read_parquet(args["output_dir"] / "index" / filename) + ids = ( + frame.entry_pdb_id + if "entry_pdb_id" in frame + else frame.system_id.str.split("__").str[0] + ) + assert set(ids) == {"1abc", "3ghi"} + + +def test_weekly_update_failure_and_resume_preserve_base(entry_update_case, monkeypatch): + base, args, calls = entry_update_case + before = _index_bytes(base) + original = collate_module._validate_final_tables + + def fail_staging(paths, **kwargs): + if paths["annotation"].parent.name == ".entry_tables": + raise ValueError("injected validation failure") + return original(paths, **kwargs) + + monkeypatch.setattr(collate_module, "_validate_final_tables", fail_staging) + with pytest.raises(ValueError, match="injected"): + update_entries.apply_entry_update(**args) + assert _index_bytes(base) == before + assert not (args["output_dir"] / "index").exists() + monkeypatch.setattr(collate_module, "_validate_final_tables", original) + report = update_entries.apply_entry_update(**args) + assert report["status"] == "requires_downstream_repair" + assert _index_bytes(base) == before + + +@pytest.mark.parametrize( + "change", ["base", "report", "settings", "unowned", "threshold"] +) +def test_weekly_update_rejects_changed_inputs(entry_update_case, change): + base, args, _ = entry_update_case + if change == "base": + path = base / "index/entry_sources.parquet" + frame = pd.read_parquet(path) + frame["source_mmcif_minor_revision"] = 9 + frame.to_parquet(path, index=False) + elif change == "report": + path = args["plan_dir"] / "entries.parquet" + frame = pd.read_parquet(path) + frame["action"] = "obsolete" + frame.to_parquet(path, index=False) + elif change == "settings": + update_entries.apply_entry_update(**args) + args["annotation_cfg"] = {"min_polymer_size": 30} + elif change == "threshold": + args["interface_cfg"] = {"min_interface_residues": 8} + else: + args["output_dir"].mkdir() + (args["output_dir"] / "user-file.txt").write_text("keep") + before = _index_bytes(base) + with pytest.raises(ValueError): + update_entries.apply_entry_update(**args) + assert _index_bytes(base) == before + + +def test_weekly_update_rejects_wrong_processed_revision(entry_update_case, monkeypatch): + base, args, _ = entry_update_case + original = update_entries.ingest_pdb_batch + + def wrong_revision(**kwargs): + result = original(**kwargs) + path = kwargs["output_root"] / "raw_entries/ab/1abc/entry_source.parquet" + frame = pd.read_parquet(path) + frame["source_mmcif_major_revision"] = 3 + frame.to_parquet(path, index=False) + return result + + monkeypatch.setattr(update_entries, "ingest_pdb_batch", wrong_revision) + before = _index_bytes(base) + with pytest.raises(ValueError, match="revisions differ"): + update_entries.apply_entry_update(**args) + assert before == _index_bytes(base) + assert not (args["output_dir"] / "index").exists() + + +def test_weekly_update_install_failure_can_resume(entry_update_case, monkeypatch): + base, args, _ = entry_update_case + before = _index_bytes(base) + replace = Path.replace + + def fail_metadata(path, target): + if ( + path.parent.name == ".entry_tables" + and path.name == "entry_metadata.parquet" + ): + raise OSError("injected installation failure") + return replace(path, target) + + monkeypatch.setattr(Path, "replace", fail_metadata) + with pytest.raises(OSError, match="injected"): + update_entries.apply_entry_update(**args) + assert before == _index_bytes(base) + assert not (args["output_dir"] / "index/annotation_table.parquet").exists() + assert not (args["output_dir"] / "index/collation.json").exists() + monkeypatch.setattr(Path, "replace", replace) + assert ( + update_entries.apply_entry_update(**args)["status"] + == "requires_downstream_repair" + ) + assert before == _index_bytes(base) + + +def test_weekly_update_entry_failure_keeps_workspace_resumable( + entry_update_case, monkeypatch +): + base, args, _ = entry_update_case + original = update_entries.ingest_pdb_batch + before = _index_bytes(base) + + def failed(**kwargs): + path, _ = original(**kwargs) + return path, True + + monkeypatch.setattr(update_entries, "ingest_pdb_batch", failed) + with pytest.raises(RuntimeError, match="entry update failed"): + update_entries.apply_entry_update(**args) + assert before == _index_bytes(base) + assert not (args["output_dir"] / "index").exists() + monkeypatch.setattr(update_entries, "ingest_pdb_batch", original) + assert ( + update_entries.apply_entry_update(**args)["status"] + == "requires_downstream_repair" + ) + + +def test_weekly_update_does_not_reuse_missing_marker(entry_update_case): + _, args, _ = entry_update_case + update_entries.apply_entry_update(**args) + (args["output_dir"] / "index/collation.json").unlink() + with pytest.raises(FileNotFoundError): + update_entries.apply_entry_update(**args) + + +def test_weekly_update_preserves_nested_residue_lists(entry_update_case, monkeypatch): + base, args, _ = entry_update_case + path = base / "index/annotation_table.parquet" + frame = pd.read_parquet(path) + frame["ligand_residue_numbers"] = [[3, 4] for _ in range(len(frame))] + frame["ligand_instance_chains"] = [["1.L"] for _ in range(len(frame))] + frame.to_parquet(path, index=False) + original = update_entries.ingest_pdb_batch + + def new_chains(**kwargs): + result = original(**kwargs) + for pdb_id in kwargs["pdb_ids"]: + path = ( + kwargs["output_root"] + / "raw_entries" + / pdb_id[1:3] + / f"{pdb_id}.parquet" + ) + rows = pd.read_parquet(path) + rows["ligand__members"] = [{"2.NEW": [5, 6]} for _ in range(len(rows))] + rows["ligand_residue_numbers"] = [[5, 6] for _ in range(len(rows))] + rows["ligand_instance_chains"] = [["2.NEW"] for _ in range(len(rows))] + rows.to_parquet(path, index=False) + return result + + monkeypatch.setattr(update_entries, "ingest_pdb_batch", new_chains) + before = _index_bytes(base) + update_entries.apply_entry_update(**args) + rows = pd.read_parquet(args["output_dir"] / "index/annotation_table.parquet") + assert "ligand__members" not in rows + for row in rows.itertuples(index=False, name=None): + mapping = dict(zip(rows.columns, row)) + if mapping["entry_pdb_id"] == "3ghi": + assert list(mapping["ligand_residue_numbers"]) == [3, 4] + assert list(mapping["ligand_instance_chains"]) == ["1.L"] + else: + assert list(mapping["ligand_residue_numbers"]) == [5, 6] + assert list(mapping["ligand_instance_chains"]) == ["2.NEW"] + assert _index_bytes(base) == before + + +def test_collation_preserves_failure_diagnostics(tmp_path): + from plinder.core import PlinderRelease, query_table + + for pdb_id, failures in [("1abc", []), ("2abd", ["2"]), ("3def", [])]: + _write_entry( + tmp_path, + pdb_id, + ligand_rows=[ + {"ligand_id": f"{pdb_id}__1__1.L", "ccd": "ATP", "proper": True} + ], + comparability={f"{pdb_id}__1__1.L": True}, + ) + raw_root = tmp_path / "raw_entries" / pdb_id[1:3] + metadata_path = raw_root / pdb_id / "entry_metadata.parquet" + metadata = pd.read_parquet(metadata_path) + metadata["entry_failed_assembly_ids"] = [failures] + metadata.to_parquet(metadata_path, index=False) + annotation_path = raw_root / f"{pdb_id}.parquet" + annotation = pd.read_parquet(annotation_path) + annotation["ligand_failed_interaction_types"] = [ + ["water_bridge"] if failures else [] + ] + annotation.to_parquet(annotation_path, index=False) + + run_collation(tmp_path, threads=1, memory_limit="1GB") + result = query_table( + "annotation", + columns=[ + "entry_pdb_id", + "entry_failed_assembly_ids", + "ligand_failed_interaction_types", + ], + release=PlinderRelease(data_dir=tmp_path), + ).set_index("entry_pdb_id") + assert list(result.loc["1abc", "entry_failed_assembly_ids"]) == [] + assert list(result.loc["1abc", "ligand_failed_interaction_types"]) == [] + assert list(result.loc["2abd", "entry_failed_assembly_ids"]) == ["2"] + assert list(result.loc["2abd", "ligand_failed_interaction_types"]) == [ + "water_bridge" + ] + assert list(result.loc["3def", "entry_failed_assembly_ids"]) == [] + assert list(result.loc["3def", "ligand_failed_interaction_types"]) == [] + assert ( + "entry_failed_assembly_ids" + not in pq.read_schema(tmp_path / "index/annotation_table.parquet").names + ) + + +def test_collation_types_empty_failed_assembly_ids_as_strings(tmp_path): + _write_release(tmp_path) + for pdb_id in ("1abc", "2def"): + path = ( + tmp_path / "raw_entries" / pdb_id[1:3] / pdb_id / "entry_metadata.parquet" + ) + metadata = pd.read_parquet(path) + metadata["entry_failed_assembly_ids"] = [[]] + metadata.to_parquet(path, index=False) + + run_collation(tmp_path, memory_limit="1GB") + + schema = pq.read_schema(tmp_path / "index/entry_metadata.parquet") + assert schema.field("entry_failed_assembly_ids").type == pa.list_(pa.string()) + + +def _write_interface_only_entry(data_dir: Path, pdb_id: str = "3ghi") -> None: + _write_entry( + data_dir, + pdb_id, + ligand_rows=[], + comparability={}, + ) + (data_dir / "raw_entries" / pdb_id[1:3] / f"{pdb_id}.parquet").unlink() + (data_dir / "ligands" / f"{pdb_id}.parquet").unlink() + metrics = data_dir / "metrics" / pdb_id[1:3] / f"ingest-one-{pdb_id}.json" + metrics.parent.mkdir(parents=True, exist_ok=True) + metrics.write_text( + json.dumps( + { + "status": "complete", + "mode": "all", + "counts": {"annotation_rows": 0, "interface_rows": 1}, + "outputs": { + "entry_directory": str( + data_dir / "raw_entries" / pdb_id[1:3] / pdb_id + ), + "entry_parquet": None, + "ligand_parquet": None, + }, + } + ) + ) + + +def _write_sidecar_only_entry(data_dir: Path, pdb_id: str = "4jkl") -> None: + _write_interface_only_entry(data_dir, pdb_id) + interface_path = ( + data_dir / "raw_entries" / pdb_id[1:3] / pdb_id / "interfaces.parquet" + ) + pq.write_table( + pa.Table.from_pylist([], schema=INTERFACE_ANNOTATION_SCHEMA), interface_path + ) + _set_interface_threshold(interface_path, 7) + metrics = data_dir / "metrics" / pdb_id[1:3] / f"ingest-one-{pdb_id}.json" + payload = json.loads(metrics.read_text()) + payload["counts"]["interface_rows"] = 0 + metrics.write_text(json.dumps(payload)) + + +def _set_interface_threshold(path: Path, threshold: int) -> None: + table = pq.read_table(path) + metadata = dict(table.schema.metadata or {}) + metadata[MIN_INTERFACE_RESIDUES_METADATA_KEY] = str(threshold).encode() + pq.write_table(table.replace_schema_metadata(metadata), path) + + +def test_plan_shards_and_finalize_release_contract(tmp_path: Path) -> None: + _write_release(tmp_path) + + plan = plan_collation(tmp_path) + assert plan["entry_count"] == 2 + assert plan["codes"] == ["ab", "de"] + assert planned_code_batch(tmp_path, batch_index=0, batch_size=1) == ["ab"] + assert planned_code_batch(tmp_path, batch_index=1, batch_size=1) == ["de"] + assert planned_code_batch(tmp_path, batch_index=2, batch_size=1) == [] + + first = collate_shard(tmp_path, "ab", memory_limit="1GB") + cached = collate_shard(tmp_path, "ab", memory_limit="1GB") + collate_shard(tmp_path, "de", memory_limit="1GB") + report = finalize_collation(tmp_path, threads=2, memory_limit="1GB") + + assert first == cached + assert report["row_counts"] == { + "annotation": 3, + "system_validation": 2, + "entry_chains": 4, + "entry_biounit_chains": 4, + "entry_metadata": 2, + "interfaces": 2, + "entry_sources": 2, + } + assert report["interface_count"] == 2 + annotation = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + assert [column for column in annotation.columns if column.startswith("entry_")] == [ + "entry_pdb_id" + ] + assert not { + column + for column in annotation.columns + if any(marker in column.casefold() for marker in ("ecod", "kinase")) + } + retired_annotation_columns = { + "system_id_no_biounit", + "system_ligand_chains", + "ligand_rdkit_canonical_smiles", + "ligand__members", + "system_pass_criteria", + } + assert retired_annotation_columns.isdisjoint(annotation.columns) + assert "ligand_smiles" in annotation.columns + assert not any( + column.startswith( + ( + "system_ligand_validation_", + "system_pocket_validation_", + ) + ) + for column in annotation.columns + ) + for prefix in ( + "system_protein_chains_", + "system_ligand_chains_", + "ligand_protein_chains_", + "ligand_neighboring_ligand_chains_", + "ligand_interacting_ligand_chains_", + ): + for suffix in ( + "auth_id", + "entity_id", + "length", + "num_unresolved_residues", + ): + assert f"{prefix}{suffix}" not in annotation.columns + assert not any("_chains_validation_" in column for column in annotation.columns) + first_entry = annotation[annotation["entry_pdb_id"] == "1abc"] + assert first_entry["biounit_num_ligands"].tolist() == [2, 2] + assert first_entry["biounit_num_unique_ccd_codes"].tolist() == [2, 2] + assert first_entry["biounit_num_proper_ligands"].tolist() == [1, 1] + assert first_entry["system_protein_chains_total_length"].tolist() == [300, 300] + assert first_entry["system_unique_ccd_codes"].tolist() == ["ATP-ZN", "ATP-ZN"] + assert first_entry["system_proper_unique_ccd_codes"].tolist() == ["ATP", "ATP"] + assert first_entry["system_ligand_has_cofactor"].all() + assert first_entry["system_ligand_has_ion"].all() + assert first_entry.set_index("ligand_id")[ + "ligand_is_shape_comparable" + ].to_dict() == { + "1abc__1__1.L": True, + "1abc__1__1.Z": False, + } + metadata = pd.read_parquet(tmp_path / "index/entry_metadata.parquet") + assert metadata.set_index("entry_pdb_id").loc["2def", "entry_pH"] == 7.4 + system_validation = pd.read_parquet( + tmp_path / "index/system_validation.parquet" + ).set_index("system_id") + assert system_validation.loc[ + "1abc__1__1.A__1.L", "system_ligand_validation_average_rsr" + ] == pytest.approx(0.1) + assert system_validation.loc[ + "1abc__1__1.A__1.L", "system_pocket_validation_average_rsr" + ] == pytest.approx(0.2) + marker = json.loads((tmp_path / "index/collation.json").read_text()) + assert marker["status"] == "complete" + assert marker["interface_min_residues"] == 7 + + +def test_collate_shard_does_not_reuse_older_format(tmp_path: Path) -> None: + _write_release(tmp_path) + plan_collation(tmp_path) + collate_shard(tmp_path, "ab", memory_limit="1GB") + paths = collate_module._shard_paths(tmp_path, "ab") + stale = pd.read_parquet(paths["entry_biounit_chains"]).drop( + columns=[ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + "chain_num_contacting_proteins", + ] + ) + stale.to_parquet(paths["entry_biounit_chains"], index=False) + metrics = json.loads(paths["metrics"].read_text()) + metrics["version"] = COLLATION_VERSION - 1 + paths["metrics"].write_text(json.dumps(metrics)) + + refreshed = collate_shard(tmp_path, "ab", memory_limit="1GB") + + assert refreshed["version"] == COLLATION_VERSION + assert { + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + "chain_num_contacting_proteins", + }.issubset(pq.read_schema(paths["entry_biounit_chains"]).names) + + +def test_collation_rejects_unknown_biounit_contact_counts(tmp_path: Path) -> None: + _write_release(tmp_path) + path = tmp_path / "raw_entries/ab/1abc/entry_biounit_chains.parquet" + frame = pd.read_parquet(path) + frame.loc[0, "chain_num_contacting_ions"] = None + frame.to_parquet(path, index=False) + + with pytest.raises( + ValueError, + match="invalid biological-assembly contact counts", + ): + run_collation(tmp_path, memory_limit="1GB") + + +@pytest.mark.parametrize( + ("omitted", "ligand_computed", "protein_computed"), + [ + (["chain_num_contacting_proteins"], True, False), + ( + [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ], + False, + True, + ), + ], +) +def test_collation_accepts_consistent_split_ingest_contact_schema( + tmp_path: Path, + omitted: list[str], + ligand_computed: bool, + protein_computed: bool, +) -> None: + _write_release(tmp_path) + for pdb_id in ("1abc", "2def"): + path = ( + tmp_path + / "raw_entries" + / pdb_id[1:3] + / pdb_id + / "entry_biounit_chains.parquet" + ) + pd.read_parquet(path).drop(columns=omitted).to_parquet(path, index=False) + + report = run_collation(tmp_path, memory_limit="1GB") + table = pd.read_parquet(tmp_path / "index/entry_biounit_chains.parquet") + + assert report["ligand_contacts_computed"] is ligand_computed + assert report["protein_contacts_computed"] is protein_computed + assert table[omitted].isna().all().all() + + +def test_distributed_plan_requires_and_merges_every_code_inventory( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + + build = start_collation_plan(tmp_path) + assert build["code_count"] == 2 + assert planned_inventory_code_batch(tmp_path, batch_index=0, batch_size=1) == ["ab"] + assert planned_inventory_code_batch(tmp_path, batch_index=1, batch_size=1) == ["de"] + + inventory_collation_codes(tmp_path, ["ab"], threads=2) + with pytest.raises(FileNotFoundError, match="incomplete for code de"): + finalize_collation_plan(tmp_path) + + inventory_collation_codes(tmp_path, ["de"], threads=2) + plan = finalize_collation_plan(tmp_path) + + assert plan["entry_count"] == 2 + assert plan["code_entry_counts"] == {"ab": 1, "de": 1} + assert pq.read_table(plan["manifest"]).column("pdb_id").to_pylist() == [ + "1abc", + "2def", + ] + + +def test_interface_only_collation_preserves_installed_ligand_annotation( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + annotation_path = tmp_path / "index/annotation_table.parquet" + annotation = pd.read_parquet(annotation_path) + annotation["release_only"] = "preserve" + annotation.to_parquet(annotation_path, index=False) + annotation_bytes = annotation_path.read_bytes() + system_validation_path = tmp_path / "index/system_validation.parquet" + system_validation_bytes = system_validation_path.read_bytes() + build = start_collation_plan( + tmp_path, + include_ligand_annotations=False, + ) + inventory_collation_codes(tmp_path, build["codes"], threads=2) + plan = finalize_collation_plan(tmp_path) + for code in plan["codes"]: + collate_shard(tmp_path, code, memory_limit="1GB") + report = finalize_collation(tmp_path, memory_limit="1GB") + + assert report["include_ligand_annotations"] is False + assert annotation_path.read_bytes() == annotation_bytes + assert system_validation_path.read_bytes() == system_validation_bytes + assert report["interface_count"] == 2 + + +def test_collation_retains_entries_with_only_protein_interfaces( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + _write_interface_only_entry(tmp_path) + + report = run_collation(tmp_path, memory_limit="1GB") + + assert report["entry_count"] == 3 + assert report["interface_count"] == 3 + annotation = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + assert "3ghi" not in set(annotation["entry_pdb_id"]) + metadata = pd.read_parquet(tmp_path / "index/entry_metadata.parquet") + assert set(metadata["entry_pdb_id"]) == {"1abc", "2def", "3ghi"} + interfaces = pd.read_parquet(tmp_path / "index/interface_annotation_table.parquet") + assert "3ghi__1__1.A--1.B" in set(interfaces["system_id"]) + + +@pytest.mark.parametrize("mode", ["all", "ligands"]) +def test_collation_retains_entries_with_only_chain_sidecars( + tmp_path: Path, mode: str +) -> None: + _write_release(tmp_path) + _write_sidecar_only_entry(tmp_path) + marker = tmp_path / "metrics/jk/ingest-one-4jkl.json" + payload = json.loads(marker.read_text()) + payload["mode"] = mode + if mode == "ligands": + payload["status"] = "skipped_no_ligands" + payload["counts"]["entry_chain_rows"] = 2 + marker.write_text(json.dumps(payload)) + + report = run_collation(tmp_path, memory_limit="1GB") + + assert report["entry_count"] == 3 + assert report["interface_count"] == 2 + annotation = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + assert "4jkl" not in set(annotation["entry_pdb_id"]) + metadata = pd.read_parquet(tmp_path / "index/entry_metadata.parquet") + assert set(metadata["entry_pdb_id"]) == {"1abc", "2def", "4jkl"} + chains = pd.read_parquet(tmp_path / "index/entry_chains.parquet") + assert "4jkl" in set(chains["entry_pdb_id"]) + + # Targeted repairs must accept the same sidecar-only entries as a full build. + repaired = repair_collation(tmp_path, ["4jkl"], memory_limit="1GB") + assert repaired["status"] == "requires_downstream_repair" + pd.testing.assert_frame_equal( + pd.read_parquet(tmp_path / "index/entry_chains.parquet"), chains + ) + + +def test_collation_rejects_interface_sidecars_from_failed_ingest( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + _write_interface_only_entry(tmp_path) + metrics = tmp_path / "metrics/gh/ingest-one-3ghi.json" + metrics.write_text(json.dumps({"status": "failed"})) + + with pytest.raises(ValueError, match="no successful ingest marker"): + plan_collation(tmp_path) + + +def test_collation_validates_custom_interface_residue_minimum( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + for pdb_id in ("1abc", "2def"): + path = tmp_path / "raw_entries" / pdb_id[1:3] / pdb_id / "interfaces.parquet" + frame = pd.read_parquet(path) + frame["interface_chain_1_residue_numbers"] = [[1]] + frame["interface_chain_1_residue_indices"] = [[0]] + frame["interface_chain_2_residue_numbers"] = [[11]] + frame["interface_chain_2_residue_indices"] = [[0]] + frame.to_parquet(path, index=False) + _set_interface_threshold(path, 1) + + report = run_collation(tmp_path, memory_limit="1GB") + + assert report["interface_min_residues"] == 1 + + +def test_collation_rejects_interface_below_frozen_residue_minimum( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + path = tmp_path / "raw_entries/ab/1abc/interfaces.parquet" + frame = pd.read_parquet(path) + for column in ( + "interface_chain_1_residue_numbers", + "interface_chain_1_residue_indices", + "interface_chain_2_residue_numbers", + "interface_chain_2_residue_indices", + ): + frame[column] = frame[column].map(lambda values: values[:6]) + frame.to_parquet(path, index=False) + _set_interface_threshold(path, 7) + + with pytest.raises(ValueError, match="invalid protein interfaces"): + run_collation(tmp_path, memory_limit="1GB") + + +def test_collation_rejects_mixed_interface_thresholds(tmp_path: Path) -> None: + _write_release(tmp_path) + _set_interface_threshold( + tmp_path / "raw_entries/de/2def/interfaces.parquet", + 9, + ) + + with pytest.raises(ValueError, match="mixed interface.min_interface_residues"): + plan_collation(tmp_path) + + +def test_collation_rejects_interface_table_without_threshold(tmp_path: Path) -> None: + _write_release(tmp_path) + path = tmp_path / "raw_entries/de/2def/interfaces.parquet" + table = pq.read_table(path) + pq.write_table(table.replace_schema_metadata(None), path) + + with pytest.raises(ValueError, match="does not record its minimum residue count"): + plan_collation(tmp_path) + + +def test_targeted_repair_preserves_unaffected_release_only_columns( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + installed = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + installed["release_only"] = installed["entry_pdb_id"].map( + { + "1abc": "old", + "2def": "keep", + } + ) + installed.to_parquet(tmp_path / "index/annotation_table.parquet", index=False) + chain_path = tmp_path / "index/entry_chains.parquet" + before_chain_stat = chain_path.stat() + + metadata_path = tmp_path / "raw_entries/ab/1abc/entry_metadata.parquet" + metadata = pd.read_parquet(metadata_path) + metadata["entry_pH"] = 6.5 + metadata.to_parquet(metadata_path, index=False) + + report = repair_collation(tmp_path, ["1ABC", "1abc"], threads=2, memory_limit="1GB") + + assert report["mode"] == "targeted_repair" + assert report["status"] == "requires_downstream_repair" + assert report["repaired_entry_count"] == 1 + repaired = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + assert "entry_pH" not in repaired.columns + assert ( + repaired.loc[repaired["entry_pdb_id"].eq("1abc"), "release_only"].isna().all() + ) + assert ( + repaired.loc[repaired["entry_pdb_id"].eq("2def"), "release_only"] + .eq("keep") + .all() + ) + repaired_metadata = pd.read_parquet(tmp_path / "index/entry_metadata.parquet") + assert repaired_metadata.set_index("entry_pdb_id").loc["1abc", "entry_pH"] == 6.5 + repaired_chains = pd.read_parquet(tmp_path / "index/entry_chains.parquet") + lengths = ( + repaired_chains[repaired_chains["chain_asym_id"].eq("A")] + .set_index("entry_pdb_id")["chain_length"] + .to_dict() + ) + assert lengths == {"1abc": 300, "2def": 300} + after_chain_stat = chain_path.stat() + assert ( + after_chain_stat.st_ino, + after_chain_stat.st_size, + after_chain_stat.st_mtime_ns, + ) == ( + before_chain_stat.st_ino, + before_chain_stat.st_size, + before_chain_stat.st_mtime_ns, + ) + + finalized_report = finalize_repair_marker(tmp_path) + assert finalized_report is not None + assert finalized_report["status"] == "complete" + assert finalized_report["downstream_repair_complete"] is True + + +def test_targeted_repair_updates_chain_annotations(tmp_path: Path) -> None: + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + path = tmp_path / "index/entry_chains.parquet" + installed = pd.read_parquet(path) + installed["release_only"] = "keep" + installed.to_parquet(path, index=False) + replacement_path = tmp_path / "raw_entries/ab/1abc/entry_chains.parquet" + replacement = pd.read_parquet(replacement_path) + replacement.loc[0, "chain_sequence_noncanonical"] = "(MSE)" + "A" * 299 + replacement.at[0, "chain_modified_residues"] = ["1:MSE:A:1"] + replacement.to_parquet(replacement_path, index=False) + metadata_path = tmp_path / "raw_entries/ab/1abc/entry_metadata.parquet" + metadata = pd.read_parquet(metadata_path) + metadata["entry_pH_min"] = 6.0 + metadata["entry_pH_max"] = 7.0 + metadata["entry_has_ligand_of_interest"] = True + metadata.to_parquet(metadata_path, index=False) + ligand_path = tmp_path / "raw_entries/ab/1abc.parquet" + ligands = pd.read_parquet(ligand_path) + ligands["ligand_contact_area"] = 42.0 + ligands["ligand_unresolved_atoms"] = [["5:LIG:L:5:C1"] for _ in range(len(ligands))] + ligands.to_parquet(ligand_path, index=False) + + report = repair_collation(tmp_path, ["1abc"], memory_limit="1GB") + + assert report["status"] == "requires_downstream_repair" + repaired_metadata = pd.read_parquet(tmp_path / "index/entry_metadata.parquet") + metadata_columns = ["entry_pH_min", "entry_pH_max", "entry_has_ligand_of_interest"] + assert repaired_metadata.loc[ + repaired_metadata.entry_pdb_id.eq("1abc"), metadata_columns + ].to_dict("records") == metadata[metadata_columns].to_dict("records") + repaired_ligands = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + columns_to_check = ["ligand_contact_area", "ligand_unresolved_atoms"] + pd.testing.assert_frame_equal( + repaired_ligands.loc[ + repaired_ligands.entry_pdb_id.eq("1abc"), columns_to_check + ].reset_index(drop=True), + ligands[columns_to_check].reset_index(drop=True), + ) + repaired = pd.read_parquet(path) + selected = repaired.loc[repaired.entry_pdb_id.eq("1abc"), replacement.columns] + pd.testing.assert_frame_equal(selected.reset_index(drop=True), replacement) + untouched = repaired.loc[repaired.entry_pdb_id.eq("2def"), installed.columns] + pd.testing.assert_frame_equal( + untouched.reset_index(drop=True), + installed.loc[installed.entry_pdb_id.eq("2def")].reset_index(drop=True), + ) + + +@pytest.mark.parametrize( + ("column", "value"), + [ + ("chain_length", 301), + ("chain_sequence", "G" * 300), + ("chain_asym_id", "C"), + ("chain_auth_id", "Z"), + ("chain_is_ligand_like", True), + ], +) +def test_targeted_repair_rejects_chain_metadata_changes( + tmp_path: Path, column: str, value: object +) -> None: + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + chains = pd.read_parquet(tmp_path / "raw_entries/ab/1abc/entry_chains.parquet") + chains[column] = value + chains.to_parquet( + tmp_path / "raw_entries/ab/1abc/entry_chains.parquet", index=False + ) + + installed_paths = list((tmp_path / "index").glob("*.parquet")) + [ + tmp_path / "index/collation.json" + ] + before = {path: path.read_bytes() for path in installed_paths} + with pytest.raises(ValueError, match="changed entry_chains"): + repair_collation(tmp_path, ["1abc"], memory_limit="1GB") + assert {path: path.read_bytes() for path in installed_paths} == before + + +@pytest.mark.parametrize( + ("filename", "column", "value", "table"), + [ + ("entry_source.parquet", "source_mmcif_minor_revision", 99, "entry_sources"), + ( + "entry_biounit_chains.parquet", + "chain_instance", + "2.A", + "entry_biounit_chains", + ), + ], +) +def test_metadata_repair_preserves_release_when_scoring_sources_change( + tmp_path: Path, filename: str, column: str, value: object, table: str +) -> None: + _write_release(tmp_path) + run_collation(tmp_path, memory_limit="1GB") + entry_dir = tmp_path / "raw_entries/ab/1abc" + chain_path = entry_dir / "entry_chains.parquet" + chains = pd.read_parquet(chain_path) + chains["chain_sequence_noncanonical"] = "(MSE)AA" + chains.to_parquet(chain_path, index=False) + source = entry_dir / filename + frame = pd.read_parquet(source) + frame.loc[0, column] = value + frame.to_parquet(source, index=False) + paths = list((tmp_path / "index").glob("*.parquet")) + [ + tmp_path / "index/collation.json" + ] + before = {path: path.read_bytes() for path in paths} + with pytest.raises(ValueError, match=f"changed {table}"): + repair_collation(tmp_path, ["1abc"], memory_limit="1GB") + assert {path: path.read_bytes() for path in paths} == before + + +def test_shard_rejects_inputs_changed_after_plan(tmp_path: Path) -> None: + _write_release(tmp_path) + plan_collation(tmp_path) + annotation = tmp_path / "raw_entries/ab/1abc.parquet" + frame = pd.read_parquet(annotation) + frame["ligand_unique_ccd_code"] = "CHANGED" + frame.to_parquet(annotation, index=False) + + with pytest.raises(RuntimeError, match="changed after planning"): + collate_shard(tmp_path, "ab", memory_limit="1GB") + + +def test_shard_rejects_optional_ligand_outputs_appearing_after_plan( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + _write_interface_only_entry(tmp_path) + plan_collation(tmp_path) + pd.DataFrame({"entry_pdb_id": ["3ghi"]}).to_parquet( + tmp_path / "raw_entries/gh/3ghi.parquet", index=False + ) + pd.DataFrame({"ligand_id": ["3ghi__1__1.L"]}).to_parquet( + tmp_path / "ligands/3ghi.parquet", index=False + ) + + with pytest.raises(RuntimeError, match="appeared after planning"): + collate_shard(tmp_path, "gh", memory_limit="1GB") + + +def test_finalize_uses_frozen_shards_after_raw_inputs_change(tmp_path: Path) -> None: + _write_release(tmp_path) + plan_collation(tmp_path) + collate_shard(tmp_path, "ab", memory_limit="1GB") + collate_shard(tmp_path, "de", memory_limit="1GB") + annotation = tmp_path / "raw_entries/ab/1abc.parquet" + frame = pd.read_parquet(annotation) + frame["ligand_unique_ccd_code"] = "CHANGED" + frame.to_parquet(annotation, index=False) + + report = finalize_collation(tmp_path, threads=2, memory_limit="1GB") + + assert report["status"] == "complete" + installed = pd.read_parquet(tmp_path / "index/annotation_table.parquet") + assert "CHANGED" not in set(installed["ligand_unique_ccd_code"]) + + +def test_final_install_fails_closed_on_partial_replacement( + tmp_path: Path, monkeypatch +) -> None: + names = ( + "annotation", + "system_validation", + "entry_chains", + "entry_biounit_chains", + "entry_metadata", + "interfaces", + "entry_sources", + ) + temporary_paths = {name: tmp_path / f"new-{name}" for name in names} + final_paths = {name: tmp_path / f"final-{name}" for name in names} + marker = tmp_path / "collation.json" + for path in temporary_paths.values(): + path.write_text("new") + for path in final_paths.values(): + path.write_text("old") + marker.write_text('{"status": "complete"}') + real_replace = Path.replace + + def fail_on_second_sidecar(path: Path, target: Path) -> Path: + if target == final_paths["entry_biounit_chains"]: + raise OSError("simulated replacement failure") + return real_replace(path, target) + + monkeypatch.setattr(Path, "replace", fail_on_second_sidecar) + + with pytest.raises(OSError, match="simulated replacement failure"): + collate_module._install_final_tables_fail_closed( + temporary_paths, final_paths, marker + ) + + assert not marker.exists() + assert not final_paths["annotation"].exists() + assert not final_paths["system_validation"].exists() + + +def test_plan_rejects_partial_materialized_entries(tmp_path: Path) -> None: + _write_release(tmp_path) + (tmp_path / "ligands/1abc.parquet").unlink() + + with pytest.raises(FileNotFoundError, match="incomplete entry 1abc"): + plan_collation(tmp_path) + + +def test_plan_rejects_empty_release(tmp_path: Path) -> None: + (tmp_path / "raw_entries").mkdir() + + with pytest.raises(ValueError, match="no entries found"): + plan_collation(tmp_path) + + +def test_plan_supports_bounded_parallel_inventory(tmp_path: Path) -> None: + _write_release(tmp_path) + + plan = plan_collation(tmp_path, threads=2) + + assert plan["entry_count"] == 2 + with pytest.raises(ValueError, match="planning threads must be positive"): + plan_collation(tmp_path, threads=0) + + +def test_shard_cli_selects_codes_from_pdb_manifest(tmp_path: Path) -> None: + from plinder.data.pipeline.collate import build_parser + + manifest = tmp_path / "affected.txt" + manifest.write_text("1abc\n2abd\n3xyz\n") + args = build_parser().parse_args( + [ + "shard", + str(tmp_path), + "--pdb-manifest", + str(manifest), + ] + ) + + assert args.pdb_manifest == manifest + + +def test_final_validation_rejects_all_ion_or_artifact_systems( + tmp_path: Path, +) -> None: + _write_entry( + tmp_path, + "1abc", + ligand_rows=[ + { + "ligand_id": "1abc__1__1.I", + "ccd": "ZN", + "proper": True, + "ion": True, + } + ], + comparability={"1abc__1__1.I": False}, + ) + + with pytest.raises(ValueError, match="all_ion_or_artifact_systems=1"): + run_collation(tmp_path, threads=1, memory_limit="1GB") + + +@pytest.mark.parametrize( + ("length", "unresolved", "error_key"), + [ + (0, 0, "nonpositive_lengths"), + (300, -1, "negative_unresolved"), + (300, 301, "unresolved_exceeds_length"), + ], +) +def test_final_validation_rejects_invalid_chain_sequence_metadata( + tmp_path: Path, + length: int, + unresolved: int, + error_key: str, +) -> None: + _write_release(tmp_path) + chain_path = tmp_path / "raw_entries/ab/1abc/entry_chains.parquet" + chains = pd.read_parquet(chain_path) + chains.loc[0, "chain_length"] = length + chains.loc[0, "chain_num_unresolved_residues"] = unresolved + chains.to_parquet(chain_path, index=False) + + with pytest.raises(ValueError, match=error_key): + run_collation(tmp_path, threads=1, memory_limit="1GB") + + +def test_final_validation_rejects_missing_chain_sequence(tmp_path: Path) -> None: + _write_release(tmp_path) + chain_path = tmp_path / "raw_entries/ab/1abc/entry_chains.parquet" + chains = pd.read_parquet(chain_path) + chains.loc[0, "chain_sequence"] = "" + chains.to_parquet(chain_path, index=False) + + with pytest.raises(ValueError, match="missing_sequences"): + run_collation(tmp_path, threads=1, memory_limit="1GB") + + +def test_final_validation_rejects_ligands_from_another_biounit( + tmp_path: Path, +) -> None: + _write_release(tmp_path) + annotation_path = tmp_path / "raw_entries/ab/1abc.parquet" + annotation = pd.read_parquet(annotation_path) + annotation.loc[0, "ligand_id"] = "1abc__2__1.L" + annotation.to_parquet(annotation_path, index=False) + ligand_path = tmp_path / "ligands/1abc.parquet" + ligands = pd.read_parquet(ligand_path) + ligands.loc[ligands["ligand_id"].eq("1abc__1__1.L"), "ligand_id"] = "1abc__2__1.L" + ligands.to_parquet(ligand_path, index=False) + + with pytest.raises(ValueError, match="mismatched_biounits=1"): + run_collation(tmp_path, threads=1, memory_limit="1GB") diff --git a/tests/data/pipeline/test_config.py b/tests/data/pipeline/test_config.py index 90065f1b8..71bc9180e 100644 --- a/tests/data/pipeline/test_config.py +++ b/tests/data/pipeline/test_config.py @@ -1,10 +1,12 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 import unittest.mock +from dataclasses import asdict from textwrap import dedent import pytest from omegaconf import OmegaConf + from plinder.data.pipeline import config @@ -24,6 +26,28 @@ def test_foldseek_config(value, raises): config.FoldseekConfig(alignment_type=value) +def test_search_defaults_retain_ten_thousand_hits() -> None: + assert config.FoldseekConfig().max_seqs == 10_000 + assert config.FoldseekConfig().min_seq_id == 0.2 + assert config.MMSeqsConfig().max_seqs == 10_000 + assert config.MMSeqsConfig().min_seq_id == 0.2 + + +@pytest.mark.parametrize("config_type", [config.FoldseekConfig, config.MMSeqsConfig]) +def test_search_hit_limit_must_be_positive(config_type) -> None: + with pytest.raises(ValueError, match="max_seqs must be positive"): + config_type(max_seqs=0) + + +@pytest.mark.parametrize("config_type", [config.FoldseekConfig, config.MMSeqsConfig]) +@pytest.mark.parametrize("min_seq_id", [-0.1, 1.1]) +def test_search_minimum_sequence_identity_must_be_a_fraction( + config_type, min_seq_id +) -> None: + with pytest.raises(ValueError, match="min_seq_id must be in"): + config_type(min_seq_id=min_seq_id) + + def test_flow_config(): dc = config._config.DataConfig() cfg = OmegaConf.structured(config._config.DataConfig()) @@ -33,9 +57,122 @@ def test_flow_config(): def test_default_config(): cfg = config.get_config(cached=False) assert cfg.data.plinder_release is not None + assert cfg.scorer.minimum_threshold == 0.3 + assert cfg.scorer.max_alignment_rows_per_query == 5_000_000 + assert cfg.scorer.max_query_protein_chains == 30 + assert cfg.scorer.max_query_proper_ligand_chains == 30 + assert list(cfg.flow.cluster_thresholds) == [30, 50, 70, 90, 100] + assert cfg.flow.component_reduction_metric_workers == 4 + assert cfg.interface.contact_radius == 10.0 + assert cfg.interface.min_chain_length == 12 + assert cfg.interface.min_interface_residues == 7 + + +def test_ingest_annotation_defaults_have_one_owner(): + assert asdict(config.AnnotationConfig()) == { + "neighboring_residue_threshold": 6.0, + "neighboring_ligand_threshold": 4.0, + "min_polymer_size": 12, + "min_shared_pocket_members": 3, + } + assert asdict(config.EntryConfig()) == { + "interaction_search_threshold": 10.0, + "tessellation_atom_limit": 2_000_000, + "data_dir": None, + "save_folder": None, + } + + +@pytest.mark.parametrize("source", ["yaml", "cli"]) +@pytest.mark.parametrize( + ("include_ligands", "include_interfaces"), + [(True, True), (True, False), (False, True)], +) +def test_annotation_overrides_reach_entry_reader( + tmp_path, source, include_ligands, include_interfaces +): + from plinder.data.get_system_annotations import GetPlinderAnnotation + + thresholds = { + "neighboring_residue_threshold": 7.0, + "neighboring_ligand_threshold": 5.0, + "min_polymer_size": 15, + "min_shared_pocket_members": 4, + } + if source == "yaml": + contents = "annotation:\n" + "".join( + f" {name}: {value}\n" for name, value in thresholds.items() + ) + contents += "entry:\n interaction_search_threshold: 11.0\n" + cfg = config.get_config(config_contents=contents, config_args=[], cached=False) + else: + args = [f"annotation.{name}={value}" for name, value in thresholds.items()] + args.append("entry.interaction_search_threshold=11.0") + cfg = config.get_config(config_args=args, cached=False) + + annotator = GetPlinderAnnotation( + tmp_path / "source.cif", + tmp_path / "validation.xml.gz", + entry_cfg=dict(cfg.entry), + **dict(cfg.annotation), + ) + options = annotator._entry_options( + include_ligands=include_ligands, include_interfaces=include_interfaces + ) + assert {name: options[name] for name in thresholds} == thresholds + assert options["interaction_search_threshold"] == 11.0 + assert options["include_ligands"] is include_ligands + assert options["include_interfaces"] is include_interfaces -def test_get_config_metaflow(tmp_path): +@pytest.mark.parametrize("name", list(asdict(config.AnnotationConfig()))) +@pytest.mark.parametrize("source", ["yaml", "cli", "argv"]) +def test_shared_thresholds_are_rejected_in_entry_section(name, source, monkeypatch): + with pytest.raises(TypeError, match=name): + if source == "yaml": + config.get_config( + config_contents=f"entry:\n {name}: 5\n", config_args=[], cached=False + ) + elif source == "cli": + config.get_config(config_args=[f"entry.{name}=5"], cached=False) + else: + monkeypatch.setattr("sys.argv", ["ingest", f"entry.{name}=5"]) + config.get_config(cached=False) + + +@pytest.mark.parametrize( + "kwargs", + [ + {"contact_radius": 0}, + {"min_chain_length": 0}, + {"min_interface_residues": 0}, + ], +) +def test_interface_config_limits_must_be_positive(kwargs) -> None: + with pytest.raises(ValueError, match="interface"): + config.InterfaceConfig(**kwargs) + + +def test_component_reduction_metric_workers_must_be_positive() -> None: + with pytest.raises(ValueError, match="component_reduction_metric_workers"): + config.FlowConfig(component_reduction_metric_workers=0) + + +@pytest.mark.parametrize("metric", ["shape", "color", "sucos_shape"]) +def test_raw_3d_ligand_diagnostics_cannot_be_clustered(metric) -> None: + with pytest.raises(ValueError, match="sucos_shape_pocket_qcov"): + config.get_config( + cached=False, + config={"flow": {"cluster_metrics": [metric]}}, + ) + + +def test_alignment_mapping_row_budget_must_be_positive() -> None: + with pytest.raises(ValueError, match="max_alignment_rows_per_query"): + config.ScorerConfig(max_alignment_rows_per_query=0) + + +def test_get_config_merges_file_and_contents(tmp_path): file = tmp_path / "conf.yaml" file.write_text( dedent( @@ -79,3 +216,11 @@ def test_get_config_cli(): with unittest.mock.patch("sys.argv", test_args): cfg = config.get_config(cached=False) assert cfg.flow.download_rcsb_files_batch_size == 4 + + +@pytest.mark.parametrize("backend", ["foldseek", "mmseqs"]) +def test_get_config_ignores_search_backend_argument(backend): + test_args = ["score", "search", "--alignment-type", backend, "foldseek.max_seqs=42"] + with unittest.mock.patch("sys.argv", test_args): + cfg = config.get_config(cached=False) + assert cfg.foldseek.max_seqs == 42 diff --git a/tests/data/pipeline/test_end_to_end.py b/tests/data/pipeline/test_end_to_end.py index cb641a3f6..21f9a5d87 100644 --- a/tests/data/pipeline/test_end_to_end.py +++ b/tests/data/pipeline/test_end_to_end.py @@ -1,12 +1,23 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -from plinder.data.pipeline import config, pipeline, tasks +from plinder.data.pipeline import config, io, pipeline, tasks -def test_end_to_end(mock_alternative_datasets): +def test_end_to_end(mock_alternative_datasets, monkeypatch): mock_alternative_datasets("4jvm") # different from 19hc - stages = ",".join(tasks.STAGES[: tasks.STAGES.index("collate_partitions")]) + # refresh_bundled_ccd re-syncs biotite's bundled CCD from wwPDB via + # setup_ccd (a heavy online download); the shipped bt_info snapshot is + # already usable, so stub it out for the offline end-to-end run. + monkeypatch.setattr(io, "refresh_bundled_ccd", lambda **kwargs: None) + + # make_ccd_ligand_dbs builds the ~50k-component CCD universe once per CCD + # release, not per ingest; tests/data/test_ccd_ligand_dbs.py covers it. + stages = ",".join( + stage + for stage in tasks.STAGES[: tasks.STAGES.index("collate_partitions")] + if stage != "make_ccd_ligand_dbs" + ) import sys print(stages, file=sys.stderr, flush=True) diff --git a/tests/data/pipeline/test_ingest.py b/tests/data/pipeline/test_ingest.py new file mode 100644 index 000000000..b5e319a02 --- /dev/null +++ b/tests/data/pipeline/test_ingest.py @@ -0,0 +1,1450 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +import json +from pathlib import Path +from types import SimpleNamespace + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + MIN_INTERFACE_RESIDUES_METADATA_KEY, +) +from plinder.data.pipeline import ingest +from plinder.data.pipeline.ingest import ( + REQUIRED_REFERENCE_FILES, + EntryInput, + balance_entries, + build_parser, + check_reference_data, + completed_entry_metrics, + completed_interface_metrics, + discover_entries, + ingest_one_pdb, + ingest_pdb_batch, + load_manifest, + manifest_slice, + normalize_pdb_id, + resolve_entry_paths, + resolve_source_roots, + write_manifest, +) + +_LIGAND_ANNOTATIONS = { + "ligand_contact_area": [None], + "ligand_contact_area_chains": [[]], + "ligand_contact_area_values": [[]], + "ligand_unresolved_atoms": [[]], + "ligand_pocket_unresolved_atoms": [[]], + "ligand_is_subject_of_investigation": [None], +} + + +def _write_fake_sidecars( + entry_dir: Path, + pdb_id: str, + *, + interfaces: list[dict[str, object]] | None = None, +) -> None: + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "chain_receptor_type": ["protein"], + "chain_is_ligand_like": [False], + "chain_sequence_noncanonical": ["A(MSE)G"], + "chain_modified_residues": [["A_2_MSE"]], + } + ).to_parquet(entry_dir / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "biounit_id": ["1"], + "chain_instance": ["1.A"], + "chain_asym_id": ["A"], + "chain_role": ["receptor"], + "chain_num_contacting_ions": [0], + "chain_num_contacting_artifacts": [0], + "chain_num_contacting_other_ligands": [0], + "chain_num_contacting_proteins": [0], + } + ).to_parquet(entry_dir / "entry_biounit_chains.parquet", index=False) + pd.DataFrame({"entry_pdb_id": [pdb_id]}).to_parquet( + entry_dir / "entry_source.parquet", index=False + ) + pd.DataFrame( + { + "entry_pdb_id": [pdb_id], + "entry_pH_min": [None], + "entry_pH_max": [None], + "entry_has_ligand_of_interest": [None], + } + ).to_parquet(entry_dir / "entry_metadata.parquet", index=False) + interface_columns = [ + *INTERFACE_ANNOTATION_SCHEMA.names, + ] + normalized_interfaces = [] + for interface in interfaces or []: + normalized = dict.fromkeys(interface_columns) + normalized.update(interface) + normalized["prodigy_is_annotated"] = bool(normalized["prodigy_is_annotated"]) + normalized_interfaces.append(normalized) + interface_path = entry_dir / "interfaces.parquet" + table = pa.Table.from_pylist( + normalized_interfaces, + schema=INTERFACE_ANNOTATION_SCHEMA, + ) + pq.write_table(table, interface_path) + table = pq.read_table(interface_path) + metadata = dict(table.schema.metadata or {}) + metadata[MIN_INTERFACE_RESIDUES_METADATA_KEY] = b"7" + pq.write_table(table.replace_schema_metadata(metadata), interface_path) + + +def test_empty_annotation_writes_shared_sidecars( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from plinder.data import get_system_annotations as annotation_module + + validation_calls: list[tuple[Path, Path]] = [] + entry = SimpleNamespace( + pdb_id="8grn", + systems={}, + interfaces=[], + set_validation=lambda validation, cif: validation_calls.append( + ( + validation, + cif, + ) + ), + metadata_to_df=lambda: pd.DataFrame({"entry_pdb_id": ["8grn"]}), + ) + monkeypatch.setattr( + annotation_module.Entry, + "from_cif_file", + lambda *_args, **_kwargs: entry, + ) + annotator = annotation_module.GetPlinderAnnotation( + tmp_path / "8grn.cif", + tmp_path / "8grn_validation.xml.gz", + save_folder=tmp_path / "raw_entries", + ) + writes: list[tuple[Path, int, bool]] = [] + monkeypatch.setattr( + annotator, + "_write_shared_sidecars", + lambda path, table, *, replace_interfaces: writes.append( + ( + path, + table.num_rows, + replace_interfaces, + ) + ), + ) + + assert annotator.annotate() is None + assert validation_calls == [ + (tmp_path / "8grn_validation.xml.gz", tmp_path / "8grn.cif") + ] + assert writes == [(tmp_path / "raw_entries/8grn", 0, True)] + + +def test_resolve_entry_paths_uses_managed_archive_layout(tmp_path: Path) -> None: + cif_file, validation_file = resolve_entry_paths( + "8GRN", + cif_root=tmp_path / "nextgen", + validation_root=tmp_path / "validation", + ) + + assert cif_file == ( + tmp_path / "nextgen" / "gr" / "pdb_00008grn" / "pdb_00008grn_xyz-enrich.cif.gz" + ) + assert validation_file == ( + tmp_path / "validation" / "gr" / "8grn" / "8grn_validation.xml.gz" + ) + + +def test_source_roots_prefer_config_then_environment_then_local_defaults( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + monkeypatch.setenv("PLINDER_PDB_NEXTGEN_ROOT", str(tmp_path / "env-cif")) + monkeypatch.setenv("PLINDER_VALIDATION_ROOT", str(tmp_path / "env-validation")) + + assert resolve_source_roots(data_dir=tmp_path) == ( + (tmp_path / "env-cif").resolve(), + (tmp_path / "env-validation").resolve(), + ) + assert resolve_source_roots( + data_dir=tmp_path, + cif_root="configured-cif", + validation_root="configured-validation", + ) == ( + (tmp_path / "configured-cif").resolve(), + (tmp_path / "configured-validation").resolve(), + ) + + monkeypatch.delenv("PLINDER_PDB_NEXTGEN_ROOT") + monkeypatch.delenv("PLINDER_VALIDATION_ROOT") + assert resolve_source_roots(data_dir=tmp_path) == ( + (tmp_path / "ingest").resolve(), + (tmp_path / "reports").resolve(), + ) + + monkeypatch.setenv("HOME", str(tmp_path / "home")) + assert resolve_source_roots( + data_dir=tmp_path, + cif_root="~/nextgen", + validation_root="~/validation", + ) == ( + (tmp_path / "home/nextgen").resolve(), + (tmp_path / "home/validation").resolve(), + ) + + +@pytest.mark.parametrize("value", ["", "8gr", "abcd", "8grn-extra"]) +def test_normalize_pdb_id_rejects_invalid_ids(value: str) -> None: + with pytest.raises(ValueError, match="invalid four-character PDB ID"): + normalize_pdb_id(value) + + +def test_reference_data_check_reports_every_missing_file(tmp_path: Path) -> None: + with pytest.raises(FileNotFoundError) as exc_info: + check_reference_data(tmp_path) + + message = str(exc_info.value) + assert "cofactors.json" in message + assert "candidates.parquet" in message + assert "measurements.parquet" in message + + +def test_ingest_one_pdb_writes_entry_outputs_and_metrics( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from dataclasses import asdict + from inspect import signature + + from plinder.data.annotations.aggregate_annotations import Entry, System + + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, validation_file = resolve_entry_paths( + "8grn", + cif_root=cif_root, + validation_root=validation_root, + ) + for path in (cif_file, validation_file): + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + for relative in REQUIRED_REFERENCE_FILES: + path = output_root / relative + path.parent.mkdir(parents=True, exist_ok=True) + path.write_text("{}") + + class FakeAnnotation: + def __init__( + self, + cif_path: Path, + validation_path: Path, + *, + save_folder: Path, + data_dir: Path, + ) -> None: + assert cif_path == cif_file + assert validation_path == validation_file + assert data_dir == output_root.resolve() + self.save_folder = save_folder + + def annotate(self) -> pd.DataFrame: + ligand_dir = self.save_folder / "8grn" / "ligand_files" + ligand_dir.mkdir(parents=True) + (ligand_dir / "1.C.sdf").touch() + _write_fake_sidecars(ligand_dir.parent, "8grn") + return pd.DataFrame( + { + "system_id": ["8grn__1__1.A__1.C"], + "ligand_id": ["8grn__1.C"], + "system_receptor_type": ["protein"], + **_LIGAND_ANNOTATIONS, + } + ) + + def fake_save_ligand_batch( + *, data_dir: Path, annotation: pd.DataFrame, output_path: Path + ) -> None: + assert data_dir == output_root.resolve() + assert len(annotation) == 1 + annotation[["ligand_id"]].assign(ligand_is_shape_comparable=True).to_parquet( + output_path, index=False + ) + + monkeypatch.setattr(ingest, "_get_annotation_class", lambda: FakeAnnotation) + monkeypatch.setattr(ingest, "_save_ligand_batch", fake_save_ligand_batch) + + metrics_path = ingest_one_pdb( + pdb_id="8GRN", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + ) + + metrics = json.loads(metrics_path.read_text()) + assert metrics["validation_settings"] == { + "residue_thresholds": signature(Entry.set_validation) + .parameters["thresholds"] + .default.model_dump(), + "quality_criteria": asdict( + signature(System.format).parameters["criteria"].default + ), + } + assert ( + metrics_path + == output_root.resolve() / "metrics" / "gr" / "ingest-one-8grn.json" + ) + assert metrics["status"] == "complete" + assert metrics["counts"] == { + "annotation_rows": 1, + "interface_rows": 0, + "systems": 1, + "ligand_ids": 1, + "canonical_ligand_sdfs": 1, + } + assert [stage["stage"] for stage in metrics["timings"]] == [ + "annotate_entry", + "write_entry_parquet", + "write_ligand_parquet", + ] + assert all(stage["status"] == "complete" for stage in metrics["timings"]) + assert (output_root / "raw_entries" / "gr" / "8grn.parquet").is_file() + assert (output_root / "ligands" / "8grn.parquet").is_file() + + +def test_ingest_one_pdb_retains_sidecars_for_entries_without_systems( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, validation_file = resolve_entry_paths( + "8grn", + cif_root=cif_root, + validation_root=validation_root, + ) + for path in (cif_file, validation_file): + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + for relative in REQUIRED_REFERENCE_FILES: + path = output_root / relative + path.parent.mkdir(parents=True, exist_ok=True) + path.write_text("{}") + + class EmptyAnnotation: + def __init__(self, *_args, save_folder: Path, **_kwargs) -> None: + self.save_folder = save_folder + + def annotate(self) -> None: + entry_dir = self.save_folder / "8grn" + stale_dir = entry_dir / "ligand_files" + stale_dir.mkdir(parents=True) + (stale_dir / "A.sdf").touch() + _write_fake_sidecars(entry_dir, "8grn") + return None + + monkeypatch.setattr(ingest, "_get_annotation_class", lambda: EmptyAnnotation) + entry_parquet = output_root / "raw_entries" / "gr" / "8grn.parquet" + ligand_parquet = output_root / "ligands" / "8grn.parquet" + for path in (entry_parquet, ligand_parquet): + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + + metrics_path = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + force=True, + ) + + metrics = json.loads(metrics_path.read_text()) + assert metrics["status"] == "complete" + assert metrics["counts"] == { + "annotation_rows": 0, + "interface_rows": 0, + "systems": 0, + "ligand_ids": 0, + "canonical_ligand_sdfs": 0, + } + assert [stage["stage"] for stage in metrics["timings"]] == ["annotate_entry"] + assert metrics["outputs"] == { + "entry_parquet": None, + "entry_directory": str(output_root / "raw_entries" / "gr" / "8grn"), + "ligand_parquet": None, + } + assert not entry_parquet.exists() + assert not ligand_parquet.exists() + entry_dir = output_root / "raw_entries" / "gr" / "8grn" + assert entry_dir.is_dir() + assert not (entry_dir / "ligand_files").exists() + assert (entry_dir / "entry_chains.parquet").is_file() + assert (entry_dir / "entry_biounit_chains.parquet").is_file() + assert completed_entry_metrics(output_root, "8grn") == metrics_path + + +def test_ingest_one_pdb_materializes_interface_only_entries( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, _ = resolve_entry_paths( + "8grn", cif_root=cif_root, validation_root=validation_root + ) + cif_file.parent.mkdir(parents=True) + cif_file.touch() + + class InterfaceOnlyAnnotation: + def __init__(self, *_args, save_folder: Path, **_kwargs) -> None: + self.save_folder = save_folder + + def annotate(self) -> pd.DataFrame: + entry_dir = self.save_folder / "8grn" + entry_dir.mkdir(parents=True) + _write_fake_sidecars( + entry_dir, + "8grn", + interfaces=[ + { + "entry_pdb_id": "8grn", + "system_id": "8grn__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [0, 1, 2], + "interface_num_contact_residue_pairs": 3, + } + ], + ) + return pd.DataFrame() + + monkeypatch.setattr( + ingest, "_get_annotation_class", lambda: InterfaceOnlyAnnotation + ) + metrics_path = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + check_references=False, + ) + + metrics = json.loads(metrics_path.read_text()) + assert metrics["status"] == "complete" + assert metrics["counts"] == { + "annotation_rows": 0, + "interface_rows": 1, + "systems": 0, + "ligand_ids": 0, + "canonical_ligand_sdfs": 0, + } + assert metrics["outputs"]["entry_parquet"] is None + assert metrics["outputs"]["ligand_parquet"] is None + assert (output_root / "raw_entries/gr/8grn/interfaces.parquet").is_file() + assert completed_entry_metrics(output_root, "8grn") == metrics_path + + +def test_interface_mode_preserves_every_ligand_asset( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, _ = resolve_entry_paths( + "8grn", cif_root=cif_root, validation_root=validation_root + ) + cif_file.parent.mkdir(parents=True) + cif_file.touch() + + entry_parquet = output_root / "raw_entries/gr/8grn.parquet" + ligand_parquet = output_root / "ligands/8grn.parquet" + entry_dir = output_root / "raw_entries/gr/8grn" + entry_dir.mkdir(parents=True) + ligand_parquet.parent.mkdir(parents=True) + pd.DataFrame({"system_id": ["8grn__1__1.A__1.C"]}).to_parquet( + entry_parquet, index=False + ) + pd.DataFrame({"ligand_id": ["8grn__1.C"]}).to_parquet(ligand_parquet, index=False) + _write_fake_sidecars(entry_dir, "8grn") + ligand_sdf = entry_dir / "ligand_files/1.C.sdf" + ligand_sdf.parent.mkdir() + ligand_sdf.write_text("canonical ligand") + full_metrics = output_root / "metrics/gr/ingest-one-8grn.json" + full_metrics.parent.mkdir(parents=True) + full_metrics.write_text('{"status":"original-full-ingest"}\n') + preserved_paths = [ + entry_parquet, + ligand_parquet, + ligand_sdf, + full_metrics, + entry_dir / "entry_chains.parquet", + entry_dir / "entry_biounit_chains.parquet", + entry_dir / "entry_metadata.parquet", + entry_dir / "entry_source.parquet", + ] + before = {path: path.read_bytes() for path in preserved_paths} + + class InterfaceAnnotation: + def __init__(self, *_args: object, save_folder: Path, **_kwargs: object): + self.save_folder = save_folder + + def annotate_interfaces(self) -> pa.Table: + interface = dict.fromkeys(INTERFACE_ANNOTATION_SCHEMA.names) + interface.update( + { + "entry_pdb_id": "8grn", + "system_id": "8grn__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": list(range(1, 8)), + "interface_chain_1_residue_indices": list(range(7)), + "interface_chain_2_residue_numbers": list(range(11, 18)), + "interface_chain_2_residue_indices": list(range(7)), + "interface_num_contact_residue_pairs": 8, + "prodigy_is_annotated": True, + "prodigy_label": "BIO", + "prodigy_probability_bio": 0.9, + "prodigy_link_density": 0.2, + "prodigy_intermolecular_contacts": 8, + "prodigy_charged_charged_contacts": 1, + "prodigy_charged_polar_contacts": 1, + "prodigy_charged_apolar_contacts": 2, + "prodigy_polar_polar_contacts": 0, + "prodigy_apolar_polar_contacts": 1, + "prodigy_apolar_apolar_contacts": 3, + } + ) + schema = INTERFACE_ANNOTATION_SCHEMA.with_metadata( + {MIN_INTERFACE_RESIDUES_METADATA_KEY: b"7"} + ) + table = pa.Table.from_pylist([interface], schema=schema) + pq.write_table( + table, + self.save_folder / "8grn/interfaces.parquet", + ) + return table + + monkeypatch.setattr(ingest, "_get_annotation_class", lambda: InterfaceAnnotation) + metrics_path = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + mode="interfaces", + ) + + assert {path: path.read_bytes() for path in preserved_paths} == before + assert metrics_path.name == "ingest-interfaces-8grn.json" + metrics = json.loads(metrics_path.read_text()) + assert metrics["status"] == "complete" + assert metrics["counts"] == { + "interface_rows": 1, + "prodigy_annotated_rows": 1, + "preserved_ligand_annotation_rows": 1, + } + assert completed_interface_metrics(output_root, "8grn") == metrics_path + assert pq.read_table(entry_dir / "interfaces.parquet").column( + "prodigy_label" + ).to_pylist() == ["BIO"] + + +def test_ligand_mode_skips_interfaces_and_preserves_interface_assets( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, _ = resolve_entry_paths( + "8grn", cif_root=cif_root, validation_root=validation_root + ) + cif_file.parent.mkdir(parents=True) + cif_file.touch() + entry_dir = output_root / "raw_entries/gr/8grn" + entry_dir.mkdir(parents=True) + _write_fake_sidecars( + entry_dir, + "8grn", + interfaces=[ + { + "entry_pdb_id": "8grn", + "system_id": "8grn__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": list(range(1, 8)), + "interface_chain_1_residue_indices": list(range(7)), + "interface_chain_2_residue_numbers": list(range(11, 18)), + "interface_chain_2_residue_indices": list(range(7)), + "interface_num_contact_residue_pairs": 8, + "prodigy_is_annotated": True, + "prodigy_label": "BIO", + "prodigy_probability_bio": 0.9, + "prodigy_link_density": 0.2, + "prodigy_intermolecular_contacts": 8, + "prodigy_charged_charged_contacts": 1, + "prodigy_charged_polar_contacts": 1, + "prodigy_charged_apolar_contacts": 2, + "prodigy_polar_polar_contacts": 0, + "prodigy_apolar_polar_contacts": 1, + "prodigy_apolar_apolar_contacts": 3, + } + ], + ) + preserved_paths = list(entry_dir.glob("*.parquet")) + before = {path: path.read_bytes() for path in preserved_paths} + + class LigandAnnotation: + def __init__(self, *_args: object, save_folder: Path, **_kwargs: object): + self.save_folder = save_folder + + def annotate(self, *, include_interfaces: bool) -> pd.DataFrame: + assert not include_interfaces + ligand_dir = self.save_folder / "8grn/ligand_files" + ligand_dir.mkdir() + (ligand_dir / "1.C.sdf").write_text("canonical ligand") + return pd.DataFrame( + { + "system_id": ["8grn__1__1.A__1.C"], + "ligand_id": ["8grn__1.C"], + "system_receptor_type": ["protein"], + **_LIGAND_ANNOTATIONS, + } + ) + + def save_ligands( + *, data_dir: Path, annotation: pd.DataFrame, output_path: Path + ) -> None: + del data_dir, annotation + pd.DataFrame( + { + "ligand_id": ["8grn__1.C"], + "ligand_is_shape_comparable": [True], + } + ).to_parquet(output_path, index=False) + + monkeypatch.setattr(ingest, "_get_annotation_class", lambda: LigandAnnotation) + monkeypatch.setattr(ingest, "_save_ligand_batch", save_ligands) + metrics_path = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + check_references=False, + mode="ligands", + ) + + assert {path: path.read_bytes() for path in preserved_paths} == before + metrics = json.loads(metrics_path.read_text()) + assert metrics["mode"] == "ligands" + assert metrics["counts"]["interface_rows"] == 1 + assert metrics["counts"]["interface_rows_generated"] == 0 + assert ( + completed_entry_metrics(output_root, "8grn", expected_ingest_mode="ligands") + == metrics_path + ) + + +def test_interface_mode_resumes_zero_interface_entries( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, _ = resolve_entry_paths( + "8grn", cif_root=cif_root, validation_root=validation_root + ) + cif_file.parent.mkdir(parents=True) + cif_file.touch() + calls = 0 + + class EmptyInterfaceAnnotation: + def __init__(self, *_args: object, **kwargs: object): + save_folder = kwargs["save_folder"] + assert isinstance(save_folder, Path) + self.entry_dir = save_folder / "8grn" + + def annotate_interfaces(self) -> pa.Table: + nonlocal calls + calls += 1 + if self.entry_dir.exists(): + biounit_path = self.entry_dir / "entry_biounit_chains.parquet" + biounits = pd.read_parquet(biounit_path) + biounits["chain_num_contacting_proteins"] = 0 + biounits.to_parquet(biounit_path, index=False) + return pa.Table.from_pylist( + [], + schema=INTERFACE_ANNOTATION_SCHEMA.with_metadata( + {MIN_INTERFACE_RESIDUES_METADATA_KEY: b"7"} + ), + ) + + monkeypatch.setattr( + ingest, "_get_annotation_class", lambda: EmptyInterfaceAnnotation + ) + metrics_path = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + mode="interfaces", + ) + assert json.loads(metrics_path.read_text())["status"] == "skipped_no_interfaces" + assert not (output_root / "raw_entries/gr/8grn").exists() + + batch_metrics, had_failures = ingest_pdb_batch( + pdb_ids=["8grn"], + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + mode="interfaces", + ) + assert not had_failures + assert json.loads(batch_metrics.read_text())["entries"][0]["status"] == ( + "skipped_complete" + ) + assert calls == 1 + + entry_dir = output_root / "raw_entries/gr/8grn" + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "8grn") + biounit_path = entry_dir / "entry_biounit_chains.parquet" + biounits = pd.read_parquet(biounit_path).drop( + columns="chain_num_contacting_proteins" + ) + biounits.to_parquet(biounit_path, index=False) + ligand_metrics_path = ingest.entry_metrics_path(output_root, "8grn") + ligand_metrics_path.parent.mkdir(parents=True, exist_ok=True) + ligand_metrics_path.write_text( + json.dumps( + { + "status": "skipped_no_ligands", + "mode": "ligands", + "counts": {"entry_chain_rows": 1}, + "outputs": {"entry_directory": str(entry_dir)}, + } + ) + ) + preserved = { + path.name: path.read_bytes() + for path in entry_dir.iterdir() + if path.name != "entry_biounit_chains.parquet" + } + assert completed_interface_metrics(output_root, "8grn") is None + + refreshed_metrics = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + mode="interfaces", + ) + + assert entry_dir.is_dir() + assert { + path.name: path.read_bytes() + for path in entry_dir.iterdir() + if path.name != "entry_biounit_chains.parquet" + } == preserved + refreshed_biounits = pd.read_parquet(biounit_path) + assert refreshed_biounits["chain_num_contacting_proteins"].eq(0).all() + assert ( + refreshed_biounits[ + [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ] + ] + .eq(0) + .all() + .all() + ) + assert json.loads(refreshed_metrics.read_text())["status"] == "complete" + assert completed_interface_metrics(output_root, "8grn") == refreshed_metrics + assert calls == 2 + + +def test_ingest_one_pdb_retries_partial_outputs_without_force( + tmp_path: Path, + monkeypatch: pytest.MonkeyPatch, +) -> None: + output_root = tmp_path / "output" + cif_root = tmp_path / "nextgen" + validation_root = tmp_path / "validation" + cif_file, _ = resolve_entry_paths( + "8grn", + cif_root=cif_root, + validation_root=validation_root, + ) + cif_file.parent.mkdir(parents=True) + cif_file.touch() + + raw_entry_root = output_root / "raw_entries" / "gr" + entry_parquet = raw_entry_root / "8grn.parquet" + entry_directory = raw_entry_root / "8grn" + stale_file = entry_directory / "stale.txt" + stale_file.parent.mkdir(parents=True) + stale_file.write_text("partial") + entry_parquet.write_text("partial") + metrics_path = output_root / "metrics" / "ingest-one-8grn.json" + metrics_path.parent.mkdir(parents=True) + metrics_path.write_text('{"status": "failed"}') + annotation_calls = 0 + + class FakeAnnotation: + def __init__(self, *_args, save_folder: Path, **_kwargs) -> None: + assert not stale_file.exists() + self.save_folder = save_folder + + def annotate(self) -> pd.DataFrame: + nonlocal annotation_calls + annotation_calls += 1 + ligand_dir = self.save_folder / "8grn" / "ligand_files" + ligand_dir.mkdir(parents=True) + (ligand_dir / "C.sdf").touch() + _write_fake_sidecars(ligand_dir.parent, "8grn") + return pd.DataFrame( + { + "system_id": ["8grn__1__1.A__1.C"], + "ligand_id": ["8grn__1.C"], + "system_receptor_type": ["protein"], + **_LIGAND_ANNOTATIONS, + } + ) + + def fake_save_ligand_batch( + *, data_dir: Path, annotation: pd.DataFrame, output_path: Path + ) -> None: + annotation[["ligand_id"]].assign(ligand_is_shape_comparable=True).to_parquet( + output_path, index=False + ) + + monkeypatch.setattr(ingest, "_get_annotation_class", lambda: FakeAnnotation) + monkeypatch.setattr(ingest, "_save_ligand_batch", fake_save_ligand_batch) + + result = ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + check_references=False, + ) + + assert json.loads(result.read_text())["status"] == "complete" + assert annotation_calls == 1 + assert entry_parquet.is_file() + assert (output_root / "ligands" / "8grn.parquet").is_file() + with pytest.raises(FileExistsError, match="pass --force"): + ingest_one_pdb( + pdb_id="8grn", + output_root=output_root, + cif_root=cif_root, + validation_root=validation_root, + check_references=False, + ) + assert annotation_calls == 1 + + +def test_shared_ingest_cli_has_manifest_and_batch_commands() -> None: + parser = build_parser() + + manifest_args = parser.parse_args(["manifest", "cif", "validation", "manifest.txt"]) + batch_args = parser.parse_args( + [ + "batch", + "manifest.txt", + "output", + "--batch-size", + "10", + "--cif-root", + "cif", + "--validation-root", + "validation", + ] + ) + + assert manifest_args.command == "manifest" + assert manifest_args.output_path == Path("manifest.txt") + assert batch_args.command == "batch" + assert batch_args.batch_size == 10 + assert batch_args.interface_min_residues is None + assert batch_args.mode == "all" + ligand_only = parser.parse_args( + [ + "batch", + "manifest.txt", + "output", + "--batch-size", + "10", + "--cif-root", + "cif", + "--validation-root", + "validation", + "--mode", + "ligands", + ] + ) + assert ligand_only.mode == "ligands" + configured = parser.parse_args( + [ + "batch", + "manifest.txt", + "output", + "--batch-size", + "10", + "--cif-root", + "cif", + "--validation-root", + "validation", + "--interface-min-residues", + "9", + "--mode", + "interfaces", + ] + ) + assert configured.interface_min_residues == 9 + assert configured.mode == "interfaces" + + +def test_load_manifest_and_select_slice(tmp_path: Path) -> None: + manifest = tmp_path / "pdb_ids.txt" + manifest.write_text("# current release\n1abc\n\n2DEF\n3ghi\n") + + pdb_ids = load_manifest(manifest) + + assert pdb_ids == ["1abc", "2def", "3ghi"] + assert manifest_slice(pdb_ids, batch_index=1, batch_size=2) == ["3ghi"] + + +def test_load_manifest_rejects_duplicates(tmp_path: Path) -> None: + manifest = tmp_path / "pdb_ids.txt" + manifest.write_text("1abc\n1ABC\n") + + with pytest.raises(ValueError, match="duplicate PDB IDs"): + load_manifest(manifest) + + +def test_batch_continues_after_failure_and_resumes_completed_entries( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + calls: list[str] = [] + + def fake_ingest_one_pdb(*, pdb_id: str, **_: object) -> Path: + calls.append(pdb_id) + if pdb_id == "2def": + raise ValueError("bad entry") + entry_path = output_root / "raw_entries" / pdb_id[1:3] / f"{pdb_id}.parquet" + entry_directory = entry_path.with_suffix("") + ligand_path = output_root / "ligands" / f"{pdb_id}.parquet" + metrics_path = ( + output_root / "metrics" / pdb_id[1:3] / f"ingest-one-{pdb_id}.json" + ) + for path in (entry_path, ligand_path, metrics_path): + path.parent.mkdir(parents=True, exist_ok=True) + entry_directory.mkdir() + pd.DataFrame( + {"system_receptor_type": ["protein"], **_LIGAND_ANNOTATIONS} + ).to_parquet(entry_path, index=False) + _write_fake_sidecars(entry_directory, pdb_id) + pd.DataFrame( + { + "ligand_id": [f"{pdb_id}__1.L"], + "ligand_is_shape_comparable": [True], + } + ).to_parquet(ligand_path, index=False) + metrics_path.write_text( + json.dumps( + { + "status": "complete", + "mode": "all", + "interface_annotate_prodigy": True, + "counts": {"annotation_rows": 1, "interface_rows": 0}, + "outputs": { + "entry_parquet": str(entry_path), + "entry_directory": str(entry_directory), + "ligand_parquet": str(ligand_path), + }, + } + ) + ) + return metrics_path + + monkeypatch.setattr(ingest, "ingest_one_pdb", fake_ingest_one_pdb) + + metrics_path, had_failures = ingest_pdb_batch( + pdb_ids=["1abc", "2def", "3ghi"], + output_root=output_root, + cif_root=tmp_path / "cif", + validation_root=tmp_path / "validation", + job_id="123", + batch_index=4, + ) + + assert had_failures + metrics = json.loads(metrics_path.read_text()) + assert metrics["status"] == "completed_with_failures" + assert [entry["status"] for entry in metrics["entries"]] == [ + "complete", + "failed", + "complete", + ] + assert calls == ["1abc", "2def", "3ghi"] + + calls.clear() + _, had_failures = ingest_pdb_batch( + pdb_ids=["1abc", "2def", "3ghi"], + output_root=output_root, + cif_root=tmp_path / "cif", + validation_root=tmp_path / "validation", + job_id="124", + batch_index=4, + ) + + assert had_failures + assert calls == ["2def"] + assert completed_entry_metrics(output_root, "1abc") is not None + (output_root / "raw_entries/ab/1abc/entry_chains.parquet").unlink() + assert completed_entry_metrics(output_root, "1abc") is None + + +def test_batch_resumes_entries_with_only_chain_sidecars( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + output_root = tmp_path / "output" + entry_dir = output_root / "raw_entries/ab/1abc" + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "1abc") + entry_metrics = output_root / "metrics" / "ab" / "ingest-one-1abc.json" + entry_metrics.parent.mkdir(parents=True) + entry_metrics.write_text( + json.dumps( + { + "status": "complete", + "mode": "all", + "outputs": {"entry_directory": str(entry_dir)}, + "interface_annotate_prodigy": True, + "counts": {"annotation_rows": 0, "interface_rows": 0}, + "interface_min_residues": 7, + } + ) + ) + + def unexpected_ingest(**_kwargs: object) -> Path: + pytest.fail("a completed no-system entry must not be ingested again") + + monkeypatch.setattr(ingest, "ingest_one_pdb", unexpected_ingest) + + metrics_path, had_failures = ingest_pdb_batch( + pdb_ids=["1abc"], + output_root=output_root, + cif_root=tmp_path / "cif", + validation_root=tmp_path / "validation", + ) + + assert not had_failures + metrics = json.loads(metrics_path.read_text()) + assert metrics["entries"][0]["status"] == "skipped_complete" + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_interface_min_residues=9, + ) + is None + ) + + +def test_completed_entry_metrics_invalidates_interface_cutoff_changes( + tmp_path: Path, +) -> None: + output_root = tmp_path / "output" + entry_path = output_root / "raw_entries/ab/1abc.parquet" + entry_directory = entry_path.with_suffix("") + ligand_path = output_root / "ligands/1abc.parquet" + metrics_path = output_root / "metrics/ab/ingest-one-1abc.json" + entry_directory.mkdir(parents=True) + ligand_path.parent.mkdir(parents=True) + metrics_path.parent.mkdir(parents=True) + pd.DataFrame( + {"system_receptor_type": ["protein"], **_LIGAND_ANNOTATIONS} + ).to_parquet(entry_path, index=False) + _write_fake_sidecars(entry_directory, "1abc") + pd.DataFrame( + { + "ligand_id": ["1abc__1.L"], + "ligand_is_shape_comparable": [True], + } + ).to_parquet(ligand_path, index=False) + metrics_path.write_text( + json.dumps( + { + "status": "complete", + "mode": "all", + "interface_annotate_prodigy": True, + "counts": {"annotation_rows": 1, "interface_rows": 0}, + "outputs": {"entry_directory": str(entry_directory)}, + } + ) + ) + + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_interface_min_residues=7, + ) + == metrics_path + ) + + biounit_path = entry_directory / "entry_biounit_chains.parquet" + biounits = pd.read_parquet(biounit_path) + biounits.loc[0, "chain_num_contacting_ions"] = None + biounits.to_parquet(biounit_path, index=False) + assert completed_entry_metrics(output_root, "1abc") is None + _write_fake_sidecars(entry_directory, "1abc") + + biounits = pd.read_parquet(biounit_path) + biounits.loc[0, "chain_num_contacting_proteins"] = None + biounits.to_parquet(biounit_path, index=False) + assert completed_entry_metrics(output_root, "1abc") is None + _write_fake_sidecars(entry_directory, "1abc") + + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_interface_min_residues=9, + ) + is None + ) + + interface_path = entry_directory / "interfaces.parquet" + interface_table = pq.read_table(interface_path) + pq.write_table(interface_table.replace_schema_metadata(None), interface_path) + assert completed_entry_metrics(output_root, "1abc") is None + + +@pytest.mark.parametrize("mode", ["all", "ligands", "interfaces"]) +@pytest.mark.parametrize("empty", [False, True]) +@pytest.mark.parametrize( + ("filename", "missing_column"), + [ + ("entry_chains.parquet", "chain_sequence_noncanonical"), + ("entry_chains.parquet", "chain_modified_residues"), + ("entry_metadata.parquet", "entry_pH_min"), + ("entry_metadata.parquet", "entry_pH_max"), + ("entry_metadata.parquet", "entry_has_ligand_of_interest"), + ], +) +def test_resume_requires_shared_annotations( + tmp_path: Path, mode: str, empty: bool, filename: str, missing_column: str +) -> None: + entry_dir = tmp_path / "raw_entries/ab/1abc" + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "1abc") + table_path = entry_dir / filename + frame = pd.read_parquet(table_path) + if empty: + frame = frame.iloc[:0] + frame.to_parquet(table_path, index=False) + if mode == "interfaces": + marker = ingest.interface_metrics_path(tmp_path, "1abc") + status = "complete" + else: + marker = ingest.entry_metrics_path(tmp_path, "1abc") + status = "skipped_no_ligands" if mode == "ligands" else "complete" + marker.parent.mkdir(parents=True, exist_ok=True) + marker.write_text( + json.dumps( + { + "status": status, + "mode": mode, + "interface_min_residues": 7, + "counts": { + "annotation_rows": 0, + "interface_rows": 0, + "entry_chain_rows": 0 if empty else 1, + }, + "outputs": {"entry_directory": str(entry_dir)}, + } + ) + ) + + def completed(): + if mode == "interfaces": + return completed_interface_metrics(tmp_path, "1abc") + return completed_entry_metrics(tmp_path, "1abc", expected_ingest_mode=mode) + + assert completed() == marker + frame.drop(columns=missing_column).to_parquet(table_path, index=False) + assert completed() is None + frame.to_parquet(table_path, index=False) + assert completed() == marker + + +def test_interface_resume_requires_protein_contact_counts(tmp_path: Path) -> None: + entry_dir = tmp_path / "raw_entries/ab/1abc" + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "1abc") + marker = ingest.interface_metrics_path(tmp_path, "1abc") + marker.parent.mkdir(parents=True) + marker.write_text( + json.dumps( + { + "status": "complete", + "mode": "interfaces", + "interface_min_residues": 7, + "counts": {"interface_rows": 0}, + "outputs": {"entry_directory": str(entry_dir)}, + } + ) + ) + biounit_path = entry_dir / "entry_biounit_chains.parquet" + + assert completed_interface_metrics(tmp_path, "1abc") == marker + biounits = pd.read_parquet(biounit_path) + biounits.drop(columns="chain_num_contacting_proteins").to_parquet( + biounit_path, index=False + ) + assert completed_interface_metrics(tmp_path, "1abc") is None + biounits["chain_num_contacting_proteins"] = None + biounits.to_parquet(biounit_path, index=False) + assert completed_interface_metrics(tmp_path, "1abc") is None + + +@pytest.mark.parametrize("mode", ["all", "ligands"]) +@pytest.mark.parametrize("missing_column", list(_LIGAND_ANNOTATIONS)) +def test_resume_requires_ligand_annotations( + tmp_path: Path, mode: str, missing_column: str +) -> None: + entry_path = tmp_path / "raw_entries/ab/1abc.parquet" + entry_dir = entry_path.with_suffix("") + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "1abc") + annotation = pd.DataFrame( + {"system_receptor_type": ["protein"], **_LIGAND_ANNOTATIONS} + ) + annotation.to_parquet(entry_path, index=False) + ligand_path = tmp_path / "ligands/1abc.parquet" + ligand_path.parent.mkdir() + pd.DataFrame( + {"ligand_id": ["1abc__1.L"], "ligand_is_shape_comparable": [True]} + ).to_parquet(ligand_path, index=False) + marker = ingest.entry_metrics_path(tmp_path, "1abc") + marker.parent.mkdir(parents=True) + marker.write_text( + json.dumps( + { + "status": "complete", + "mode": mode, + "counts": {"annotation_rows": 1, "interface_rows": 0}, + "outputs": {"entry_directory": str(entry_dir)}, + } + ) + ) + assert ( + completed_entry_metrics(tmp_path, "1abc", expected_ingest_mode=mode) == marker + ) + annotation.drop(columns=missing_column).to_parquet(entry_path, index=False) + assert completed_entry_metrics(tmp_path, "1abc", expected_ingest_mode=mode) is None + annotation.to_parquet(entry_path, index=False) + assert ( + completed_entry_metrics(tmp_path, "1abc", expected_ingest_mode=mode) == marker + ) + + +def test_ligand_skip_requires_chain_extraction(tmp_path: Path) -> None: + entry_dir = tmp_path / "raw_entries/ab/1abc" + entry_dir.mkdir(parents=True) + _write_fake_sidecars(entry_dir, "1abc") + marker = ingest.entry_metrics_path(tmp_path, "1abc") + marker.parent.mkdir(parents=True) + payload = { + "status": "skipped_no_ligands", + "mode": "ligands", + "outputs": {"entry_directory": str(entry_dir)}, + } + marker.write_text(json.dumps(payload)) + assert completed_entry_metrics(tmp_path, "1abc") is None + payload["counts"] = {"entry_chain_rows": 1} + marker.write_text(json.dumps(payload)) + assert completed_entry_metrics(tmp_path, "1abc") == marker + + +def test_ligand_skip_requires_recorded_biounit_contacts(tmp_path: Path) -> None: + output_root = tmp_path / "output" + entry_directory = output_root / "raw_entries/ab/1abc" + entry_directory.mkdir(parents=True) + _write_fake_sidecars(entry_directory, "1abc") + biounit_path = entry_directory / "entry_biounit_chains.parquet" + contact_columns = [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ] + pd.read_parquet(biounit_path).drop(columns=contact_columns).to_parquet( + biounit_path, index=False + ) + metrics_path = output_root / "metrics/ab/ingest-one-1abc.json" + metrics_path.parent.mkdir(parents=True) + metrics_path.write_text( + json.dumps( + { + "status": "skipped_no_ligands", + "mode": "ligands", + "counts": {"entry_chain_rows": 1}, + "outputs": {"entry_directory": str(entry_directory)}, + } + ) + ) + + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_ingest_mode="ligands", + ) + is None + ) + + _write_fake_sidecars(entry_directory, "1abc") + biounits = pd.read_parquet(biounit_path) + biounits.loc[0, "chain_num_contacting_other_ligands"] = None + biounits.to_parquet(biounit_path, index=False) + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_ingest_mode="ligands", + ) + is None + ) + + _write_fake_sidecars(entry_directory, "1abc") + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_ingest_mode="ligands", + ) + == metrics_path + ) + + assert completed_entry_metrics(output_root, "1abc") == metrics_path + assert ( + completed_entry_metrics(output_root, "1abc", expected_ingest_mode="all") is None + ) + + pd.DataFrame( + columns=[ + "entry_pdb_id", + "biounit_id", + "chain_instance", + "chain_asym_id", + "chain_role", + *contact_columns, + ] + ).to_parquet(biounit_path, index=False) + assert ( + completed_entry_metrics( + output_root, + "1abc", + expected_ingest_mode="ligands", + ) + == metrics_path + ) + + +def test_discover_entries_tracks_optional_validation(tmp_path: Path) -> None: + cif_root = tmp_path / "cif" + validation_root = tmp_path / "validation" + for pdb_id, content in (("1abc", b"one"), ("2def", b"second")): + cif_path = ( + cif_root + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + cif_path.parent.mkdir(parents=True) + cif_path.write_bytes(content) + validation_path = validation_root / "ab" / "1abc" / "1abc_validation.xml.gz" + validation_path.parent.mkdir(parents=True) + validation_path.touch() + + entries = discover_entries(cif_root, validation_root) + + assert entries == [ + EntryInput("1abc", 3, True), + EntryInput("2def", 6, False), + ] + + unchecked = discover_entries( + cif_root, + validation_root, + check_validation=False, + ) + assert [entry.validation_exists for entry in unchecked] == [None, None] + + +def test_balanced_manifest_has_fixed_slices_and_summary(tmp_path: Path) -> None: + entries = [ + EntryInput(f"{index}abc", size, True) + for index, size in enumerate((100, 90, 80, 20, 10), start=1) + ] + + batches = balance_entries(entries, batch_size=2) + + assert [len(batch) for batch in batches] == [2, 2, 1] + totals = [sum(entry.cif_size for entry in batch) for batch in batches] + + manifest = tmp_path / "pdb_ids.txt" + summary = write_manifest( + entries=entries, + output_path=manifest, + batch_size=2, + ) + assert len(manifest.read_text().splitlines()) == len(entries) + assert summary["batch_count"] == 3 + assert summary["maximum_batch_cif_bytes"] == max(totals) + assert summary["cif_size_percentiles"]["maximum"] == 100 + assert summary["largest_entries"][0]["cif_size"] == 100 + assert manifest.with_suffix(".txt.json").is_file() + inventory = manifest.with_suffix(".txt.entries.tsv") + assert inventory.is_file() + assert inventory.read_text().splitlines()[0] == ( + "pdb_id\tcif_size\tvalidation_exists" + ) + + manifest_ids = manifest.read_text().splitlines() + assert [manifest_ids[index : index + 2] for index in range(0, len(entries), 2)] == [ + [entry.pdb_id for entry in batch] for batch in batches + ] + + +def test_balance_entries_distributes_large_inputs_across_full_batches() -> None: + entries = [ + EntryInput(f"{index}abc", size, True) + for index, size in enumerate((100, 90, 80, 20, 10, 5), start=1) + ] + + batches = balance_entries(entries, batch_size=2) + totals = [sum(entry.cif_size for entry in batch) for batch in batches] + + assert [len(batch) for batch in batches] == [2, 2, 2] + assert max(totals) - min(totals) <= 15 diff --git a/tests/data/pipeline/test_io.py b/tests/data/pipeline/test_io.py index 49ee5e12a..e3022c5bc 100644 --- a/tests/data/pipeline/test_io.py +++ b/tests/data/pipeline/test_io.py @@ -1,7 +1,7 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -import pandas as pd import pytest + from plinder.core.utils import io as core_io from plinder.data.pipeline import io @@ -55,59 +55,6 @@ def test_download_cofactors_cached(tmp_path): assert "test" in obj -def test_download_ecod_data_fetch(tmp_path, raw_ecod_data, monkeypatch): - monkeypatch.setattr( - "plinder.data.pipeline.io.requests.get", lambda _: _resp(text=raw_ecod_data) - ) - ecod_path = io.download_ecod_data(data_dir=tmp_path) - assert len(pd.read_parquet(ecod_path).index) - - -def test_download_ecod_data_cached(test_env, raw_ecod_path): - ecod_path = io.download_ecod_data(data_dir=test_env) - assert len(pd.read_parquet(ecod_path).index) - - -def test_ecod(test_env, raw_ecod_path): - ecod_path = io.download_ecod_data(data_dir=test_env) - df = pd.read_parquet(ecod_path) - reference = "acid protease" - assert ( - df.loc[df["domainid"] == "e1udzA1", "domain"].values[0].strip() - == reference.strip() - ) - assert ( - df.loc[(df["pdb"] == "1udz") & (df["chain"] == "A"), "domain"].values[0] - == reference.strip() - ) - - -def test_download_panther_data_fetch(tmp_path, monkeypatch, raw_panther_data): - monkeypatch.setattr( - "plinder.data.pipeline.io.requests.get", - lambda _: _resp(content=raw_panther_data), - ) - panther_path = io.download_panther_data(data_dir=tmp_path) - assert panther_path.is_file() - assert len(pd.read_parquet(panther_path).index) - - -def test_download_panther_data_cached(test_env, raw_panther_path): - panther_path = io.download_panther_data(data_dir=test_env) - assert len(pd.read_parquet(panther_path).index) - - -def test_panther(test_env, raw_panther_path): - panther_path = io.download_panther_data(data_dir=test_env) - df = pd.read_parquet(panther_path) - reference = "E5R0L8" - assert df.loc[df["uniprotac"] == reference, "panther"].values[0] == "NOHIT" - assert ( - df.loc[df["uniprotac"] == reference, "panther_class"].values[0] - == "Arthroderma_gypseum_ARTGP" - ) - - def test_download_seqres_data_fetch(tmp_path, monkeypatch): monkeypatch.setattr( "plinder.data.pipeline.io.requests.get", lambda _: _resp(content=b"foo") @@ -125,66 +72,6 @@ def test_download_seqres_data_cached(tmp_path): assert raw_seqres_path.read_text() == "foo" -def test_download_kinase_data_fetch(tmp_path, monkeypatch): - resp = _resp( - body=[ - [ - { - "name": "foo", - "HGNC": "foo", - "family": "foo", - "group": "foo", - "kinase_class": "foo", - "full_name": "foo", - "uniprot": "foo", - "kinase_ID": "2", - } - ], - [{"kinase_ID": "2"}], - [ - { - "pdb": "foob", - "chain": "A", - "structure_ID": "1", - "kinase_ID": "2", - "missing_atoms": "5", - "missing_residues": "6", - "rmsd1": "1.00", - "rmsd2": "2.00", - "resolution": "3.0", - "quality_score": "9.2", - "Grich_distance": "1.0", - "Grich_rotation": "5.6", - "Grich_angle": "23.4", - } - ], - ] - ) - monkeypatch.setattr("plinder.data.pipeline.io.requests.get", lambda *_, **__: resp) - kinase_path = io.download_kinase_data(data_dir=tmp_path) - assert kinase_path.is_file() - - -def test_kinase(test_env, all_kinase_paths): - kinase_path = io.download_kinase_data(data_dir=test_env) - df = pd.read_parquet(kinase_path) - assert df.loc[df["pdbid_chainid"] == "3mvh_A", "kinase"].values[0] == "AKT1" - assert df.loc[df["pdbid_chainid"] == "3mvh_A", "uniprot"].values[0] == "P31749" - - -def test_kinase_ligand(test_env, all_kinase_paths): - kinase_path = io.download_kinase_data(data_dir=test_env) - df = pd.read_parquet(kinase_path.parent / "kinase_ligand_ccd_codes.parquet") - assert ( - df.loc[df["PDB-code"] == "IHZ", "SMILES"].values[0] - == "FC(F)(F)c1cc(NC(=O)c2cc(Nc3cncc(c3)C(=O)N)c(cc2)C)ccc1" - ) - assert ( - df.loc[df["PDB-code"] == "IHZ", "InChIKey"].values[0] - == "SAAYRHKJHDIDPH-UHFFFAOYSA-N" - ) - - @pytest.mark.parametrize( "kind, server, port", [ @@ -220,38 +107,15 @@ def list_directories(command, **kwargs): assert f"--port={port}" in commands[0] -def test_downloads_components_cif_fetch(tmp_path, monkeypatch, mini_component_cif_gz): - monkeypatch.setattr( - "plinder.data.pipeline.io.requests.get", - lambda _: _resp(content=mini_component_cif_gz.read_bytes()), - ) - components_path = io.download_components_cif(data_dir=tmp_path) - assert components_path.is_file() - assert (components_path.parent / "components.parquet").is_file() - assert len(pd.read_parquet(components_path.parent / "components.parquet").index) - - -def test_download_components_cif_cached( - tmp_path, mini_component_cif, mini_components_pqt -): - components_path = tmp_path / "dbs" / "components" / "components.cif" - components_pqt = tmp_path / "dbs" / "components" / "components.parquet" - components_path.parent.mkdir(parents=True) - components_path.write_bytes(mini_component_cif.read_bytes()) - components_pqt.write_bytes(mini_components_pqt.read_bytes()) - components_path = io.download_components_cif(data_dir=tmp_path) - assert components_path.is_file() - assert components_pqt.is_file() - assert len(pd.read_parquet(components_path.parent / "components.parquet").index) - - -def test_ccd(test_env, mock_alternative_datasets): - mock_alternative_datasets("test") - reference = "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O" - path = io.download_components_cif(data_dir=test_env) - df = pd.read_parquet(path.parent / "components.parquet") - canonical_smile = df[df["binder_id"] == "MFU"].squeeze()["canonical_smiles"] - assert canonical_smile == reference +def test_refresh_bundled_ccd_fails_loudly(monkeypatch): + # bt_info is the sole CCD source; a failed sync must NOT be swallowed (else the + # pipeline would silently ship a stale bundle), so setup_ccd errors propagate. + def boom() -> None: + raise RuntimeError("read-only site-packages") + + monkeypatch.setattr("biotite.setup_ccd.main", boom) + with pytest.raises(RuntimeError): + io.refresh_bundled_ccd(data_dir=None) def test_download_uniprot_fasta_data_fetch(tmp_path, monkeypatch): diff --git a/tests/data/pipeline/test_pipeline.py b/tests/data/pipeline/test_pipeline.py index 71c82e8c4..bd0619e81 100644 --- a/tests/data/pipeline/test_pipeline.py +++ b/tests/data/pipeline/test_pipeline.py @@ -1,7 +1,12 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 -from plinder.data.pipeline import pipeline +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.data.pipeline import config, pipeline def test_pipeline_noop(tmp_path): @@ -17,3 +22,98 @@ def test_pipeline_noop(tmp_path): config_file=conf.as_posix(), config_args=[], cached=False ) pipe.run() + + +def test_pipeline_clusters_whole_and_half_interfaces(): + cfg = config.get_config(cached=False) + pipe = pipeline.IngestPipeline(conf=cfg) + + assert ("interface", ["interface_qcov", "interface_side_qcov"]) in ( + pipe._cluster_entities() + ) + + +def test_make_dbs_creates_the_requested_protein_search_plans( + tmp_path, monkeypatch +) -> None: + from plinder.data.pipeline import score, tasks + + cfg = config.get_config(cached=False) + cfg.scorer.sub_databases = ["holo", "apo"] + pipe = pipeline.IngestPipeline(conf=cfg) + pipe.plinder_dir = tmp_path + calls = [] + monkeypatch.setattr( + pipe, + "_entry_source_roots", + lambda: (tmp_path / "cif", tmp_path / "validation"), + ) + monkeypatch.setattr( + score, + "plan_protein_scoring", + lambda *_args, **_kwargs: calls.append("holo"), + ) + monkeypatch.setattr( + score, + "plan_linked_apo_scoring", + lambda *_args, **_kwargs: calls.append("apo"), + ) + monkeypatch.setattr( + score, + "make_foldseek_input_manifest", + lambda _data_dir, cif_root: cif_root, + ) + monkeypatch.setattr(tasks, "make_dbs", lambda **_kwargs: None) + + pipeline.IngestPipeline.make_dbs.__wrapped__(pipe) + + assert calls == ["holo", "apo"] + + +@pytest.mark.parametrize("mode", ["enabled", "metric_removed", "stage_skipped"]) +def test_segmented_ligand_ingest_runs_mhfp6_unless_disabled(tmp_path, mode): + from plinder.data.annotations import get_similarity_scores as scoring + + config_path = ( + Path(__file__).resolve().parents[3] + / "scripts/slurm/configs/ingest/make_entries_ligands.yaml" + ) + if not config_path.is_file(): + pytest.skip("ingest configs are not installed in wheel-only test layouts") + pipe = pipeline.IngestPipeline(config_file=str(config_path), cached=False) + pipe.plinder_dir = tmp_path + if mode == "metric_removed": + pipe.cfg.flow.cluster_metrics = [ + metric + for metric in pipe.cfg.flow.cluster_metrics + if metric != scoring.MHFP6_METRIC + ] + elif mode == "stage_skipped": + pipe.cfg.flow.skip_specific_stages = ["make_mhfp6_scores"] + else: + fingerprints = tmp_path / "fingerprints" + fingerprints.mkdir() + scoring.write_mhfp6_fingerprints( + pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": ["CCO", "c1ccccc1"], + } + ), + fingerprints, + ) + + chunks = pipe.scatter_make_mhfp6_scores() + for chunk in chunks: + pipe.make_mhfp6_scores(chunk) + outputs = list((tmp_path / scoring.MHFP6_SCORES_DIR).glob("*.parquet")) + if mode != "enabled": + assert chunks == [[]] + assert outputs == [] + return + assert chunks == [[0, 1]] + assert len(outputs) == 1 + scores = pd.read_parquet(outputs[0]) + self_scores = scores[scores["query_ligand_id"] == scores["target_ligand_id"]] + assert set(self_scores["query_ligand_id"]) == {0, 1} + assert self_scores[scoring.MHFP6_METRIC].tolist() == [100.0, 100.0] diff --git a/tests/data/pipeline/test_public_release.py b/tests/data/pipeline/test_public_release.py new file mode 100644 index 000000000..e44080f7d --- /dev/null +++ b/tests/data/pipeline/test_public_release.py @@ -0,0 +1,145 @@ +from pathlib import Path + +import pytest + +from plinder.core.release import RELEASE_PATHS +from plinder.data.pipeline.public_release import ( + _FILE_ARTIFACTS, + _PARQUET_DIRECTORIES, + _SAMPLING_DIRECTORIES, + _SEARCH_DATABASES, + prepare_public_release, +) + + +def _working_release(root: Path) -> None: + for name in _FILE_ARTIFACTS: + path = root / RELEASE_PATHS[name] + path.parent.mkdir(parents=True, exist_ok=True) + path.write_bytes(b"table") + for name in _PARQUET_DIRECTORIES: + path = root / RELEASE_PATHS.get(name, name) / "part.parquet" + path.parent.mkdir(parents=True, exist_ok=True) + path.write_bytes(b"scores") + (path.parent / "local.json").write_text("/scicore/private/path") + for name in _SAMPLING_DIRECTORIES: + directory = root / RELEASE_PATHS.get(name, name) + cover = directory / "directed_set_cover/metric=pocket_qcov/threshold=50.parquet" + cover.parent.mkdir(parents=True, exist_ok=True) + cover.write_bytes(b"cover") + cache = directory / "directed_set_cover/reductions/part.parquet" + cache.parent.mkdir(parents=True, exist_ok=True) + cache.write_bytes(b"cache") + for name in _SEARCH_DATABASES: + folder = root / "search_databases" / name + folder.mkdir(parents=True) + (folder / "db").write_bytes(b"database") + (folder / "alias").symlink_to("db") + (folder / "local.json").write_text("/scicore/private/path") + (root / "search_databases" / "holo_steam").mkdir() + (root / "search_databases" / "holo_steam" / "db").write_bytes(b"tea") + (root / "scores").mkdir() + (root / "scores" / "temporary.parquet").write_bytes(b"work") + + +def test_public_release_contains_only_reader_artifacts(tmp_path: Path) -> None: + working = tmp_path / "working" + public = tmp_path / "public" + _working_release(working) + + count = prepare_public_release(working, public) + + assert count > len(_FILE_ARTIFACTS) + assert (public / RELEASE_PATHS["annotation_table"]).read_bytes() == b"table" + assert (public / "search_databases/holo_foldseek/alias").read_bytes() == b"database" + assert (public / "search_databases/holo_foldseek/alias").is_symlink() + assert (public / "search_databases/holo_foldseek/db").stat().st_ino == ( + working / "search_databases/holo_foldseek/db" + ).stat().st_ino + assert not list(public.rglob("*.json")) + assert not (public / "search_databases/holo_steam").exists() + assert not (public / "scores").exists() + for name in _SAMPLING_DIRECTORIES: + directory = public / RELEASE_PATHS.get(name, name) + assert ( + directory / "directed_set_cover/metric=pocket_qcov/threshold=50.parquet" + ).read_bytes() == b"cover" + assert not (directory / "directed_set_cover/reductions").exists() + + +def test_public_release_allows_an_empty_monomer_universe(tmp_path: Path) -> None: + working = tmp_path / "working" + _working_release(working) + for name in ("monomer_mmseqs", "monomer_foldseek"): + for path in sorted((working / "search_databases" / name).iterdir()): + path.unlink() + (working / "search_databases" / name).rmdir() + monomer_scores = working / RELEASE_PATHS["monomer_similarity_scores"] + for path in monomer_scores.iterdir(): + path.unlink() + monomer_scores.rmdir() + + prepare_public_release(working, tmp_path / "public") + + assert (tmp_path / "public/search_databases/holo_mmseqs/db").is_file() + assert not (tmp_path / "public/search_databases/monomer_mmseqs").exists() + + +def test_public_release_replacement_drops_old_files(tmp_path: Path) -> None: + working = tmp_path / "working" + public = tmp_path / "public" + _working_release(working) + prepare_public_release(working, public) + (public / "stale.parquet").write_bytes(b"old") + + with pytest.raises(FileExistsError): + prepare_public_release(working, public) + prepare_public_release(working, public, replace=True, copy=True) + + assert not (public / "stale.parquet").exists() + assert (public / "search_databases/holo_foldseek/db").stat().st_ino != ( + working / "search_databases/holo_foldseek/db" + ).stat().st_ino + + +def test_missing_public_file_does_not_replace_release(tmp_path: Path) -> None: + working = tmp_path / "working" + public = tmp_path / "public" + _working_release(working) + prepare_public_release(working, public) + (working / RELEASE_PATHS["annotation_table"]).unlink() + + with pytest.raises(FileNotFoundError, match="annotation_table.parquet"): + prepare_public_release(working, public, replace=True) + + assert (public / RELEASE_PATHS["annotation_table"]).is_file() + + +def test_public_release_rejects_external_database_links(tmp_path: Path) -> None: + working = tmp_path / "working" + public = tmp_path / "public" + _working_release(working) + alias = working / "search_databases/holo_foldseek/alias" + alias.unlink() + alias.symlink_to("../../scores/temporary.parquet") + + with pytest.raises(ValueError, match="link leaves the public release"): + prepare_public_release(working, public) + + assert not public.exists() + + +def test_public_release_rejects_absolute_internal_database_links( + tmp_path: Path, +) -> None: + working = tmp_path / "working" + public = tmp_path / "public" + _working_release(working) + alias = working / "search_databases/holo_foldseek/alias" + alias.unlink() + alias.symlink_to(working / "search_databases/holo_foldseek/db") + + with pytest.raises(ValueError, match="absolute link"): + prepare_public_release(working, public, copy=True) + + assert not public.exists() diff --git a/tests/data/pipeline/test_scoring_inputs.py b/tests/data/pipeline/test_scoring_inputs.py new file mode 100644 index 000000000..258879e1e --- /dev/null +++ b/tests/data/pipeline/test_scoring_inputs.py @@ -0,0 +1,182 @@ +import json +import sys +from shutil import copytree + +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +from plinder.core.utils.files import file_sha256 +from plinder.data.annotations.interface_utils import INTERFACE_ANNOTATION_SCHEMA +from plinder.data.pipeline import collate, score, tasks + + +def _write_inputs(root, *, revised=False, ligands=True, interfaces=True): + index = root / "index" + index.mkdir(parents=True, exist_ok=True) + schema = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("system_id", pa.string()), + ("system_type", pa.string()), + ("ligand_id", pa.string()), + ("ligand_asym_id", pa.string()), + ("ligand_is_proper", pa.bool_()), + ("ligand_is_shape_comparable", pa.bool_()), + ("ligand_protein_chains_asym_id", pa.list_(pa.string())), + ("ligand_neighboring_residues", pa.list_(pa.string())), + ("ligand_interacting_residues", pa.list_(pa.string())), + ("ligand_interactions", pa.list_(pa.string())), + ] + ) + asym, residue = ("M", 20) if revised else ("L", 10) + pocket = f"1.A_{residue}_{residue - 1}_{residue + 100}" + rows = ( + [ + { + "entry_pdb_id": "1abc", + "system_id": f"1abc__1__1.A__1.{asym}", + "system_type": "holo", + "ligand_id": f"1abc__1__1.{asym}", + "ligand_asym_id": asym, + "ligand_is_proper": True, + "ligand_is_shape_comparable": True, + "ligand_protein_chains_asym_id": ["1.A"], + "ligand_neighboring_residues": [pocket], + "ligand_interacting_residues": [pocket], + "ligand_interactions": [f"1.A_{residue}_hydrogen_bonds"], + } + ] + if ligands + else [] + ) + pq.write_table( + pa.Table.from_pylist(rows, schema=schema), index / "annotation_table.parquet" + ) + other = "3ghi" if revised else "2def" + pq.write_table( + pa.table( + { + "entry_pdb_id": ["1abc", other, other], + "chain_asym_id": ["A", "A", "B"], + "chain_auth_id": ["X", "Y", "Z"], + "chain_receptor_type": ["protein"] * 3, + } + ), + index / "entry_chains.parquet", + ) + rows = ( + [ + { + "entry_pdb_id": other, + "system_id": f"{other}__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [30], + "interface_chain_1_residue_indices": [29], + "interface_chain_2_residue_numbers": [40], + "interface_chain_2_residue_indices": [39], + "interface_num_contact_residue_pairs": 1, + } + ] + if interfaces + else [] + ) + pq.write_table( + pa.Table.from_pylist(rows, schema=INTERFACE_ANNOTATION_SCHEMA), + index / "interface_annotation_table.parquet", + ) + + +@pytest.mark.parametrize( + "ligands,interfaces", [(True, True), (False, True), (True, False), (False, False)] +) +def test_prepare_scoring_inputs_refreshes_and_resumes( + tmp_path, monkeypatch, capsys, ligands, interfaces +): + workspace = tmp_path / "updated" + _write_inputs(workspace) + marker = workspace / "index/collation.json" + marker.write_text(json.dumps({"status": collate.REPAIR_REQUIRED_STATUS})) + monkeypatch.setattr( + sys, + "argv", + [ + "score", + "prepare-scoring-inputs", + str(workspace), + "--threads", + "2", + "--memory-limit", + "1GB", + ], + ) + configurations = [] + configure = collate._configure_duckdb + + def record_configuration(connection, **kwargs): + configure(connection, **kwargs) + configurations.append(kwargs) + + monkeypatch.setattr(collate, "_configure_duckdb", record_configuration) + score.main() + assert len(configurations) == 3 + assert all(c["threads"] == 2 and c["memory_limit"] == "1GB" for c in configurations) + assert json.loads(capsys.readouterr().out)["status"] == "complete" + + # Replace a ligand, remove an entry and add an interface-only entry. + _write_inputs(workspace, revised=True, ligands=ligands, interfaces=interfaces) + fresh = tmp_path / "fresh" + copytree(workspace / "index", fresh / "index") + for path in (fresh / "index").glob("*.parquet"): + if path.name not in { + "annotation_table.parquet", + "entry_chains.parquet", + "interface_annotation_table.parquet", + }: + path.unlink() + inputs = [ + workspace / "index" / name + for name in ( + "annotation_table.parquet", + "entry_chains.parquet", + "interface_annotation_table.parquet", + "collation.json", + ) + ] + before = {p: file_sha256(p) for p in inputs} + score.main() + tasks.make_alignment_chain_lookup( + data_dir=fresh, + scratch_dir=None, + threads=1, + memory_limit="1GB", + force_update=True, + ) + outputs = [ + tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE, + tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE, + tasks.LIGAND_POCKET_MEMBERSHIP_RELATIVE, + tasks.LIGAND_POCKET_RESIDUES_RELATIVE, + tasks.INTERFACE_REPRESENTATIVES_RELATIVE, + tasks.INTERFACE_HALF_REPRESENTATIVES_RELATIVE, + tasks.INTERFACE_MEMBERSHIP_RELATIVE, + ] + for relative in outputs: + assert pq.read_table(workspace / relative).equals( + pq.read_table(fresh / relative) + ) + lookup = pq.read_table( + workspace / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + ).to_pylist() + assert {row["entry_pdb_id"] for row in lookup} == {"1abc", "3ghi"} + assert lookup[0]["selected_residue_numbers"] == ([20] if ligands else []) + assert lookup[1]["selected_residue_numbers"] == ([30] if interfaces else []) + mtimes = {p: (workspace / p).stat().st_mtime_ns for p in outputs} + score.main() + assert mtimes == {p: (workspace / p).stat().st_mtime_ns for p in outputs} + (workspace / tasks.LIGAND_POCKET_RESIDUES_RELATIVE).unlink() + score.main() + assert tasks._completed_alignment_chain_lookup(workspace) is not None + assert before == {p: file_sha256(p) for p in inputs} diff --git a/tests/data/pipeline/test_tasks.py b/tests/data/pipeline/test_tasks.py index 1f1ff387e..9c471d27a 100644 --- a/tests/data/pipeline/test_tasks.py +++ b/tests/data/pipeline/test_tasks.py @@ -1,7 +1,1103 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import json +import os +from pathlib import Path +from shutil import copyfile +from types import SimpleNamespace + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq import pytest + +from plinder.core.scores.mapping import pack_residue_identities +from plinder.core.utils import schemas +from plinder.core.utils.files import write_json_atomic +from plinder.data.annotations.get_similarity_scores import ( + SCORE_METRICS_METADATA_KEY, + SCORE_THRESHOLDS_METADATA_KEY, + score_metrics_metadata, + score_thresholds_metadata, +) +from plinder.data.annotations.interface_utils import INTERFACE_ANNOTATION_SCHEMA from plinder.data.pipeline import io, tasks +from plinder.data.pipeline.config import LigandConfig + + +def test_ccd_builder_forwards_parity_selection(tmp_path, monkeypatch): + calls = [] + monkeypatch.setattr( + tasks.ccd_ligand_dbs, + "make_ccd_ligand_dbs", + lambda **kwargs: calls.append(kwargs), + ) + match = tmp_path / "ccd_dbs/ligand_ccd_match.parquet" + monkeypatch.setattr( + tasks.ccd_ligand_dbs, "make_ligand_ccd_match", lambda **_kwargs: match + ) + + assert ( + tasks.make_ccd_ligand_dbs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + build_parity_scores=True, + ) + == match + ) + assert calls[0]["build_parity_scores"] is True + + +def test_foldseek_manifest_signature_reads_references_in_parallel( + tmp_path: Path, +) -> None: + first = tmp_path / "first.cif" + second = tmp_path / "second.cif" + first.write_text("first") + second.write_text("second") + manifest = tmp_path / "coordinates.tsv" + manifest.write_text(f"{first}\tfirst\n{second}\tsecond\n") + + serial = tasks._foldseek_manifest_signature(manifest, threads=1) + assert serial == tasks._foldseek_manifest_signature(manifest, threads=4) + assert serial["referenced_cif_count"] == 2 + + first.write_text("changed") + assert serial != tasks._foldseek_manifest_signature(manifest, threads=4) + + +def _write_selected_residue_lookup(data_dir: Path, rows: list[dict]) -> Path: + path = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + path.parent.mkdir(exist_ok=True, parents=True) + for row in rows: + row.setdefault( + "selected_residue_indices", + list(range(len(row["selected_residue_numbers"]))), + ) + pd.DataFrame(rows).to_parquet(path, index=False) + return path + + +def _write_ligand_pair_scores( + data_dir: Path, pdb_id: str, candidates: list[dict] +) -> Path: + output = ( + data_dir + / "scores" + / "ligand_pair_scores" + / "search_db=holo" + / f"shard={pdb_id[1:3]}" + / f"{pdb_id}.parquet" + ) + output.parent.mkdir(exist_ok=True, parents=True) + rows = [] + for candidate in candidates: + rows.append( + { + key: candidate[key] + for key in [ + "query_system", + "query_ligand_id", + "query_entry", + "query_ligand_asym_id", + "target_system", + "target_ligand_id", + "target_entry", + "target_ligand_asym_id", + ] + } + | { + "pocket_qcov": round(float(candidate["pocket_qcov"]) * 100), + "pocket_fident_qcov": 0, + "pli_qcov": 0, + } + ) + pq.write_table( + pa.Table.from_pylist(rows, schema=schemas.LIGAND_PAIR_SCORE_SCHEMA), + output, + ) + return output + + +def _write_alignment_chain_lookup(data_dir: Path) -> None: + index = data_dir / "index" + index.mkdir(exist_ok=True, parents=True) + annotation = index / "annotation_table.parquet" + if not annotation.is_file(): + schema = pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("system_id", pa.string()), + ("system_type", pa.string()), + ("ligand_id", pa.string()), + ("ligand_asym_id", pa.string()), + ("ligand_is_proper", pa.bool_()), + ("ligand_is_shape_comparable", pa.bool_()), + ("ligand_protein_chains_asym_id", pa.list_(pa.string())), + ("ligand_neighboring_residues", pa.list_(pa.string())), + ("ligand_interacting_residues", pa.list_(pa.string())), + ("ligand_interactions", pa.list_(pa.string())), + ] + ) + pq.write_table(pa.Table.from_pylist([], schema=schema), annotation) + interface = index / "interface_annotation_table.parquet" + if not interface.is_file(): + _write_empty_interface_index(index) + chains = index / "entry_chains.parquet" + if not chains.is_file(): + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + "chain_receptor_type": ["protein"], + } + ).to_parquet(chains, index=False) + scratch = data_dir / "normalized-input-scratch" + tasks.make_ligand_pocket_representatives( + data_dir=data_dir, + scratch_dir=scratch, + threads=1, + force_update=True, + ) + tasks.make_interface_representatives( + data_dir=data_dir, + scratch_dir=scratch, + threads=1, + force_update=True, + ) + lookup = data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + "selected_residue_numbers": [[10]], + "selected_residue_indices": [[9]], + } + ).to_parquet(lookup, index=False) + tasks._write_alignment_chain_lookup_manifest(data_dir) + + +def _write_empty_interface_index(index: Path) -> None: + pq.write_table( + pa.Table.from_pylist([], schema=INTERFACE_ANNOTATION_SCHEMA), + index / "interface_annotation_table.parquet", + ) + + +def test_make_ligand_pocket_representatives_collapses_assembly_copies( + tmp_path, +): + from plinder.data.pipeline.score import ( + LIGAND_POCKET_SCORE_WORK_RELATIVE, + SCORE_WORK_RELATIVE, + plan_ligand_pocket_scoring, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc"], + "chain_asym_id": ["A", "N"], + "chain_auth_id": ["X", "Y"], + "chain_receptor_type": ["protein", "dna"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"] * 3, + "system_id": ["system-1", "system-2", "system-3"], + "system_type": ["holo"] * 3, + "ligand_id": ["ligand-1", "ligand-2", "ligand-3"], + "ligand_asym_id": ["L"] * 3, + "ligand_is_proper": [True] * 3, + "ligand_is_shape_comparable": [True] * 3, + "ligand_protein_chains_asym_id": [ + ["1.A", "1.N"], + ["2.A", "2.N"], + ["1.A"], + ], + "system_protein_chains_asym_id": [ + ["1.A", "1.N"], + ["2.A", "2.N"], + ["1.A"], + ], + "ligand_neighboring_residues": [ + ["1.A_10_0_110_A", "1.N_20_0_220_."], + ["2.A_10_0_110_A", "2.N_20_0_220_."], + ["1.A_11_1_11", "1.A_13_3_213_."], + ], + "ligand_interacting_residues": [ + ["1.A_10_0_110_A", "1.N_20_0_220_."], + ["2.A_10_0_110_A", "2.N_20_0_220_."], + ["1.A_11_1_11", "1.A_12_2_212_."], + ], + "ligand_interactions": [ + ["1.A_10_hbond", "1.N_20_hbond"], + ["2.A_10_hbond", "2.N_20_hbond"], + ["1.A_11_hydrophobic", "1.A_12_water_bridge"], + ], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + + report = tasks.make_ligand_pocket_representatives( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + assert report["ligand_count"] == 3 + assert report["representative_ligand_count"] == 2 + assert report["pocket_residue_count"] == 4 + representatives = pd.read_parquet( + tmp_path / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + ).set_index("representative_ligand_id") + assert representatives.loc["ligand-1", "receptor_chain_asym_ids"] == ["A"] + assert representatives.loc["ligand-1", "receptor_set_id"] == "ligand-1" + assert representatives.loc["ligand-1", "pocket_residues"] == ["A_10_0_110_A"] + assert representatives.loc["ligand-1", "interactions"] == ["A_10_hbond"] + membership = pd.read_parquet( + tmp_path / tasks.LIGAND_POCKET_MEMBERSHIP_RELATIVE + ).set_index("ligand_id") + assert membership.loc["ligand-2", "representative_ligand_id"] == "ligand-1" + assert membership.loc["ligand-3", "representative_ligand_id"] == "ligand-3" + residues = pd.read_parquet( + tmp_path / tasks.LIGAND_POCKET_RESIDUES_RELATIVE + ).sort_values(["ligand_id", "residue_label_seq_id"]) + assert residues.to_dict("records") == [ + { + "entry_pdb_id": "1abc", + "system_id": "system-1", + "ligand_id": "ligand-1", + "chain_instance": "1.A", + "chain_asym_id": "A", + "chain_auth_id": "X", + "residue_label_seq_id": 10, + "residue_index": 0, + "residue_auth_seq_id": "110", + "residue_insertion_code": "A", + "is_pli": True, + }, + { + "entry_pdb_id": "1abc", + "system_id": "system-2", + "ligand_id": "ligand-2", + "chain_instance": "2.A", + "chain_asym_id": "A", + "chain_auth_id": "X", + "residue_label_seq_id": 10, + "residue_index": 0, + "residue_auth_seq_id": "110", + "residue_insertion_code": "A", + "is_pli": True, + }, + { + "entry_pdb_id": "1abc", + "system_id": "system-3", + "ligand_id": "ligand-3", + "chain_instance": "1.A", + "chain_asym_id": "A", + "chain_auth_id": "X", + "residue_label_seq_id": 11, + "residue_index": 1, + "residue_auth_seq_id": "11", + "residue_insertion_code": ".", + "is_pli": True, + }, + { + "entry_pdb_id": "1abc", + "system_id": "system-3", + "ligand_id": "ligand-3", + "chain_instance": "1.A", + "chain_asym_id": "A", + "chain_auth_id": "X", + "residue_label_seq_id": 13, + "residue_index": 3, + "residue_auth_seq_id": "213", + "residue_insertion_code": ".", + "is_pli": False, + }, + ] + assert report["residue_selection"] == tasks.LIGAND_POCKET_RESIDUE_SELECTION + manifest_path = tmp_path / tasks.LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE + manifest = json.loads(manifest_path.read_text()) + stale_manifest = dict(manifest) + stale_manifest.pop("residue_selection") + manifest_path.write_text(json.dumps(stale_manifest)) + assert tasks._completed_ligand_pocket_representatives(tmp_path) is None + manifest_path.write_text(json.dumps(manifest)) + assert ( + tasks.make_ligand_pocket_representatives( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + == report + ) + active_work = tmp_path / SCORE_WORK_RELATIVE + active_work.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(active_work, index=False) + score_plan = plan_ligand_pocket_scoring( + tmp_path, + scratch_dir=tmp_path / "score-plan-scratch", + threads=1, + memory_limit="1GB", + max_query_protein_chains=1, + max_query_proper_ligand_chains=1, + ) + assert score_plan["query_ligand_count"] == 3 + assert score_plan["query_representative_ligand_count"] == 2 + query_work = pd.read_parquet(tmp_path / LIGAND_POCKET_SCORE_WORK_RELATIVE) + assert set(query_work["ligand_id"]) == {"ligand-1", "ligand-2", "ligand-3"} + + +def test_pocket_chain_assignment_is_lexicographically_optimal(): + from plinder.core.scores.metrics import maximum_weight_bipartite_assignment + + pocket_coverage = { + ("A", "X"): 0, + ("A", "Y"): 1, + ("B", "X"): 1, + ("B", "Y"): 0, + } + protein_similarity = { + ("A", "X"): 1.0, + ("A", "Y"): 0.1, + ("B", "X"): 0.1, + ("B", "Y"): 1.0, + } + assert maximum_weight_bipartite_assignment( + ["A", "B"], + ["X", "Y"], + pocket_coverage, + secondary_weights=protein_similarity, + ) == [("A", "Y"), ("B", "X")] + assert maximum_weight_bipartite_assignment( + ["A", "B"], + ["X", "Y"], + {pair: 1 for pair in pocket_coverage}, + secondary_weights=protein_similarity, + ) == [("A", "X"), ("B", "Y")] + + +def test_ligand_pocket_qcov_uses_pocket_optimal_receptor_mapping(tmp_path): + from plinder.data.pipeline.score import ( + SCORE_WORK_RELATIVE, + materialize_ligand_3d_pair_candidates, + score_ligand_pocket_qcov_representatives, + score_ligand_pocket_qcov_shards, + ) + + representatives = pa.Table.from_pylist( + [ + { + "representative_ligand_id": "query-ligand", + "representative_system_id": "query-system", + "entry_pdb_id": "1abc", + "ligand_asym_id": "L", + "ligand_is_shape_comparable": True, + "receptor_set_id": "query-receptors", + "receptor_chain_asym_ids": ["A", "B"], + "pocket_residues": ["A_1_0_1", "B_2_1_2"], + "interactions": [], + }, + { + "representative_ligand_id": "target-ligand", + "representative_system_id": "target-system", + "entry_pdb_id": "2def", + "ligand_asym_id": "M", + "ligand_is_shape_comparable": True, + "receptor_set_id": "target-receptors", + "receptor_chain_asym_ids": ["X", "Y"], + "pocket_residues": ["X_10_0_10", "Y_20_1_20"], + "interactions": [], + }, + ], + schema=schemas.LIGAND_POCKET_REPRESENTATIVE_SCHEMA, + ) + representative_path = tmp_path / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + representative_path.parent.mkdir(parents=True) + pq.write_table(representatives, representative_path) + work_path = tmp_path / SCORE_WORK_RELATIVE + work_path.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(work_path, index=False) + _write_selected_residue_lookup( + tmp_path, + [ + { + "entry_pdb_id": entry, + "chain_asym_id": chain, + "selected_residue_numbers": residues, + } + for entry, chain, residues in [ + ("1abc", "A", [1]), + ("1abc", "B", [2]), + ("2def", "X", [10, 99]), + ("2def", "Y", [20, 99]), + ] + ], + ) + + alignment_path = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type="foldseek", + shard="ab", + ) + alignment_path.parent.mkdir(parents=True) + rows = [ + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "X", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [2], + "selected_residue_identity_bits": bytes([1]), + # A missing whole-chain tie-break must not discard valid pocket + # coverage or abort a production shard. + "lddt": None, + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "Y", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [2], + "selected_residue_identity_bits": bytes([1]), + "lddt": 0.9, + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "Y", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [1], + "selected_residue_identity_bits": bytes([1]), + "lddt": 0.2, + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "X", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [1], + "selected_residue_identity_bits": bytes([1]), + "lddt": 0.1, + }, + ] + for row in rows: + row.update( + query_start=1, + target_start=row["target_selected_residue_positions"][0], + cigar="1M", + tcov=1.0, + ) + pq.write_table( + pa.Table.from_pylist( + rows, + schema=schemas.release_alignment_mapping_schema(alignment_type="foldseek"), + ), + alignment_path, + ) + mmseqs_alignment_path = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type="mmseqs", + shard="ab", + ) + mmseqs_alignment_path.parent.mkdir(parents=True) + mmseqs_rows = [ + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "X", + "source": "mmseqs", + "qcov": 1.0, + "fident": 0.95, + "seqsim": 0.95, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [1], + "selected_residue_identity_bits": bytes([1]), + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "Y", + "source": "mmseqs", + "qcov": 1.0, + "fident": 0.9, + "seqsim": 0.9, + "query_selected_residue_positions": [1], + "target_selected_residue_positions": [2], + "selected_residue_identity_bits": bytes([1]), + }, + ] + mmseqs_rows[0].update(query_start=1, target_start=10, cigar="1M", tcov=1.0) + mmseqs_rows[1].update(query_start=2, target_start=99, cigar="1M", tcov=1.0) + pq.write_table( + pa.Table.from_pylist( + mmseqs_rows, + schema=schemas.release_alignment_mapping_schema(alignment_type="mmseqs"), + ), + mmseqs_alignment_path, + ) + + output = tmp_path / "pocket-qcov.parquet" + report = score_ligand_pocket_qcov_representatives( + tmp_path, + shard="ab", + output=output, + scratch_dir=tmp_path / "score-scratch", + query_representative_ligand_ids={"query-ligand"}, + threads=1, + memory_limit="1GB", + ) + assert report["row_count"] == 1 + scores = pd.read_parquet(output) + assert scores.loc[0, "query_ligand_id"] == "query-ligand" + assert scores.loc[0, "target_ligand_id"] == "target-ligand" + assert scores.loc[0, "protein_mapping"] == "A:Y;B:X" + assert scores.loc[0, "protein_mapper"] == "foldseek" + assert scores.loc[0, "source"] == "foldseek" + assert scores.loc[0, "pocket_qcov"] == pytest.approx(1.0) + + representative_manifest = ( + tmp_path / tasks.LIGAND_POCKET_REPRESENTATIVES_MANIFEST_RELATIVE + ) + representative_manifest.parent.mkdir(parents=True, exist_ok=True) + representative_manifest.write_text('{"status": "complete"}\n') + from plinder.data.pipeline.score import ( + LIGAND_POCKET_SCORE_PLAN_RELATIVE, + LIGAND_POCKET_SCORE_WORK_RELATIVE, + ) + + query_work = pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "query-system", + "ligand_id": "query-ligand", + "representative_system_id": "query-system", + "representative_ligand_id": "query-ligand", + "shard": "ab", + } + ], + schema=schemas.LIGAND_POCKET_SCORE_QUERY_SCHEMA, + ) + pq.write_table(query_work, tmp_path / LIGAND_POCKET_SCORE_WORK_RELATIVE) + (tmp_path / LIGAND_POCKET_SCORE_PLAN_RELATIVE).write_text( + '{"status": "complete"}\n' + ) + result = score_ligand_pocket_qcov_shards( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "shard-scratch", + threads=1, + memory_limit="1GB", + ) + assert result["shard_count"] == 1 + assert result["shards"][0]["status"] == "complete" + full_candidate = { + "query_system": "query-system", + "query_ligand_id": "query-ligand", + "query_entry": "1abc", + "query_ligand_asym_id": "L", + "target_system": "target-system", + "target_ligand_id": "target-ligand", + "target_entry": "2def", + "target_ligand_asym_id": "M", + "protein_mapping": "A:Y;B:X", + "protein_mapper": "foldseek", + "pocket_qcov": 1.0, + } + full_candidate_path = ( + tmp_path / "scores/ligand_3d_candidate_shards/shard=ab.parquet" + ) + full_candidate_path.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + [full_candidate], schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA + ), + full_candidate_path, + ) + full_candidate_stat = full_candidate_path.stat() + full_candidate_path.with_suffix(".json").write_text( + json.dumps( + { + "shard": "ab", + "inputs": [], + "output": { + "path": str(full_candidate_path.resolve()), + "size": full_candidate_stat.st_size, + "mtime_ns": full_candidate_stat.st_mtime_ns, + "rows": 1, + }, + "pair_output": {}, + } + ) + ) + candidate_report = materialize_ligand_3d_pair_candidates( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "candidate-scratch", + threads=1, + memory_limit="1GB", + force_update=True, + ) + assert candidate_report["row_count"] == 1 + candidates = pq.read_table( + tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + ).to_pylist() + assert candidates == [ + { + "query_entry": "1abc", + "query_ligand_asym_id": "L", + "target_entry": "2def", + "target_ligand_asym_id": "M", + "pocket_qcov": pytest.approx(1.0), + } + ] + cached = score_ligand_pocket_qcov_shards( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "shard-scratch", + threads=1, + memory_limit="1GB", + ) + assert cached["shards"][0]["status"] == "cached" + + +def _write_alignment_mapping_manifest( + data_dir: Path, + shard: str, + *, + search_db: str = "holo", + skipped_queries: dict[str, dict[str, object]] | None = None, +) -> None: + if tasks._completed_alignment_chain_lookup(data_dir) is None: + _write_alignment_chain_lookup(data_dir) + inputs = tasks._alignment_input_signatures( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + outputs = {} + protein_score_outputs = {} + for alignment_type, signatures in inputs.items(): + output = tasks._alignment_release_path( + data_dir=data_dir, + search_db=search_db, + alignment_type=alignment_type, + shard=shard, + ) + if not signatures: + outputs[alignment_type] = None + if search_db == "holo": + protein_score_outputs[alignment_type] = None + continue + stat = output.stat() + outputs[alignment_type] = { + "name": output.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + } + if search_db == "holo": + frame = pd.read_parquet(output) + rows = [ + { + "query_entry": str(row.query_entry), + "target_entry": str(row.target_entry), + "query_chain_mapped": str(row.query_chain_mapped), + "target_chain_mapped": str(row.target_chain_mapped), + "source": str(row.source), + "qcov": round(float(row.qcov) * 100), + "tcov": round(float(row.tcov) * 100), + "fident": round(float(row.fident) * 100), + "seqsim": round(float(row.seqsim) * 100), + "lddt": ( + round(float(row.lddt) * 100) + if alignment_type == "foldseek" + else None + ), + } + for row in frame.itertuples(index=False) + ] + protein_scores = tasks._protein_similarity_score_path( + data_dir=data_dir, + alignment_type=alignment_type, + shard=shard, + ) + protein_scores.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + rows, + schema=schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA, + ), + protein_scores, + ) + score_stat = protein_scores.stat() + protein_score_outputs[alignment_type] = { + "name": protein_scores.name, + "size": score_stat.st_size, + "mtime_ns": score_stat.st_mtime_ns, + } + manifest = tasks._alignment_mapping_manifest_path( + data_dir=data_dir, + search_db=search_db, + shard=shard, + ) + manifest.parent.mkdir(exist_ok=True, parents=True) + manifest.write_text( + json.dumps( + { + "search_db": search_db, + "shard": shard, + "alignment_chain_lookup": tasks._completed_alignment_chain_lookup( + data_dir + ), + "inputs": inputs, + "outputs": outputs, + "protein_score_outputs": protein_score_outputs, + "skipped_queries": skipped_queries or {}, + } + ) + ) + + +def test_make_batch_scores_threads_node_scratch_to_score_writer(tmp_path, monkeypatch): + calls = [] + + class FakeScorer: + shape_score_threads = 1 + + def get_score_df(self, *args, **kwargs): + calls.append((args, kwargs)) + + fake_scorer = FakeScorer() + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (fake_scorer, ["1abc"], tmp_path / "batch"), + ) + scratch = tmp_path / "node-scratch" + + tasks.make_batch_scores( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["holo"]), + force_update=False, + scratch_dir=scratch, + threads=3, + ) + + assert fake_scorer.shape_score_threads == 3 + assert calls == [ + ( + (tmp_path, "1abc"), + { + "search_db": "holo", + "overwrite": False, + "map_alignments": False, + "scratch_dir": scratch, + "source_to_aln_file": { + "holo_foldseek": tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet", + "holo_mmseqs": tmp_path + / "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=ab.parquet", + }, + "defer_ligand_3d": True, + }, + ) + ] + + +def test_make_batch_scores_reads_each_apo_alignment_shard_once( + tmp_path, monkeypatch +) -> None: + load_calls = [] + score_calls = [] + + class FakeScorer: + shape_score_threads = 1 + entries = {} + + def load_alignments(self, **kwargs): + load_calls.append(kwargs) + return pd.DataFrame( + {"qcov": [1.0, 1.0]}, + index=pd.MultiIndex.from_tuples( + [ + ("1abc", "3xyz", "A", "X", "foldseek"), + ("2abc", "4xyz", "A", "Y", "foldseek"), + ], + names=[ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + + def get_score_df(self, *args, **kwargs): + score_calls.append((args, kwargs)) + + fake_scorer = FakeScorer() + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (fake_scorer, ["1abc", "2abc"], tmp_path / "batch"), + ) + monkeypatch.setattr( + "plinder.core.scores.entries.load_entry_views", + lambda *, pdb_ids, data_dir, include_interfaces: ( + {pdb_id: object() for pdb_id in pdb_ids} + if include_interfaces is False + else pytest.fail("linked-apo scoring must not load interface annotations") + ), + ) + + tasks.make_batch_scores( + data_dir=tmp_path, + pdb_ids=["1abc", "2abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + force_update=False, + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert len(load_calls) == 1 + assert load_calls[0]["query_entry_ids"] == {"1abc", "2abc"} + assert [call[0][1] for call in score_calls] == ["1abc", "2abc"] + assert all(len(call[1]["query_entry_alignments"]) == 1 for call in score_calls) + assert all( + set(call[1]["score_metrics"]) + == { + "pocket_fident", + "protein_fident_weighted_sum", + "protein_fident_qcov_weighted_sum", + "protein_lddt_weighted_sum", + } + for call in score_calls + ) + + +def test_make_batch_scores_keeps_all_pred_metrics(tmp_path, monkeypatch) -> None: + score_calls = [] + + class FakeScorer: + shape_score_threads = 1 + entries = {} + + def load_alignments(self, **_kwargs): + return pd.DataFrame() + + def get_score_df(self, *args, **kwargs): + score_calls.append((args, kwargs)) + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), ["1abc"], tmp_path / "batch"), + ) + monkeypatch.setattr( + "plinder.core.scores.entries.load_entry_views", + lambda *, pdb_ids, data_dir, include_interfaces: { + pdb_id: object() for pdb_id in pdb_ids + }, + ) + + tasks.make_batch_scores( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["pred"]), + force_update=False, + scratch_dir=tmp_path / "scratch", + ) + + assert len(score_calls) == 1 + assert score_calls[0][1]["score_metrics"] is None + + +def test_make_entries_uses_shared_v3_batch(tmp_path, monkeypatch): + calls = [] + + def capture(**kwargs): + calls.append(kwargs) + metrics_path = tmp_path / "metrics" / "batch.json" + metrics_path.parent.mkdir(parents=True) + metrics_path.write_text( + json.dumps( + { + "entries": [ + {"pdb_id": "1abc", "status": "complete"}, + {"pdb_id": "2def", "status": "failed"}, + ] + } + ) + ) + return metrics_path, True + + monkeypatch.setattr(tasks, "ingest_pdb_batch", capture) + failed = tasks.make_entries( + data_dir=tmp_path, + pdb_ids=["1ABC", "2def"], + cif_root=tmp_path / "nextgen", + validation_root=tmp_path / "validation", + force_update=False, + annotation_cfg={"min_polymer_size": 10}, + entry_cfg={"interaction_search_threshold": 8}, + interface_cfg={"contact_radius": 9}, + ingest_mode="interfaces", + cpu=1, + ) + + assert failed == ["2def"] + assert calls[0]["pdb_ids"] == ["1abc", "2def"] + assert calls[0]["cif_root"] == tmp_path / "nextgen" + assert calls[0]["validation_root"] == tmp_path / "validation" + assert calls[0]["annotation_cfg"] == {"min_polymer_size": 10} + assert calls[0]["entry_cfg"] == {"interaction_search_threshold": 8} + assert calls[0]["interface_cfg"] == {"contact_radius": 9} + assert calls[0]["mode"] == "interfaces" + + +def test_scatter_make_entries_discovers_configured_source_root(tmp_path): + cif_root = tmp_path / "external-nextgen" + cif_path = cif_root / "ab" / "pdb_00001abc" / "pdb_00001abc_xyz-enrich.cif.gz" + cif_path.parent.mkdir(parents=True) + cif_path.write_bytes(b"1234") + + chunks = tasks.scatter_make_entries( + data_dir=tmp_path / "release", + cif_root=cif_root, + validation_root=tmp_path / "external-validation", + batch_size=10, + two_char_codes=[], + pdb_ids=["1ABC"], + force_update=False, + discovery_threads=1, + ) + + assert chunks == [["1abc"]] + + +def test_scatter_make_entries_pdb_ids_override_two_char_codes(tmp_path): + cif_root = tmp_path / "external-nextgen" + for pdb_id in ("1abc", "2def"): + cif_path = ( + cif_root + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + cif_path.parent.mkdir(parents=True) + cif_path.touch() + + chunks = tasks.scatter_make_entries( + data_dir=tmp_path / "release", + cif_root=cif_root, + validation_root=tmp_path / "external-validation", + batch_size=10, + two_char_codes=["ab"], + pdb_ids=["2def"], + force_update=False, + discovery_threads=1, + ) + + assert chunks == [["2def"]] + + +def test_entry_collation_tasks_use_shared_core(tmp_path, monkeypatch): + shard_calls = [] + finalize_calls = [] + monkeypatch.setattr( + tasks.collate, + "plan_collation", + lambda data_dir, **_kwargs: {"codes": ["aa", "ab", "ac"]}, + ) + monkeypatch.setattr( + tasks.collate, + "collate_shard", + lambda *args, **kwargs: shard_calls.append((args, kwargs)), + ) + monkeypatch.setattr( + tasks.collate, + "finalize_collation", + lambda *args, **kwargs: finalize_calls.append((args, kwargs)) or {"ok": True}, + ) + + chunks = tasks.scatter_collate_entries(data_dir=tmp_path, batch_size=2) + tasks.collate_entries( + data_dir=tmp_path, + two_char_codes=chunks[0], + cpu=2, + memory_limit="7GB", + ) + result = tasks.finalize_entry_collation( + data_dir=tmp_path, + cpu=4, + memory_limit="32GB", + ) + + assert chunks == [["aa", "ab"], ["ac"]] + assert [args[1] for args, _ in shard_calls] == ["aa", "ab"] + assert all(kwargs["threads"] == 2 for _, kwargs in shard_calls) + assert result == {"ok": True} + assert finalize_calls[0][1]["threads"] == 4 + + +def test_archive_scatter_pdb_ids_override_two_char_codes(tmp_path): + for code in ("ab", "de"): + (tmp_path / "raw_entries" / code).mkdir(parents=True) + (tmp_path / "raw_entries" / "de" / "2def.parquet").touch() + + chunks = tasks.scatter_make_canonical_ligand_archives( + data_dir=tmp_path, + batch_size=1, + two_char_codes=["ab"], + pdb_ids=["2DEF"], + ) + + assert chunks == [["de"]] + + +def test_archive_scatter_drops_explicit_empty_raw_shards(tmp_path): + (tmp_path / "raw_entries" / "de").mkdir(parents=True) + + chunks = tasks.scatter_make_canonical_ligand_archives( + data_dir=tmp_path, + batch_size=1, + two_char_codes=["de"], + pdb_ids=[], + ) + + assert chunks == [] @pytest.mark.parametrize( @@ -30,3 +1126,6311 @@ def test_download_rcsb_files(tmp_path): io.rsync_rcsb = lambda *args, **kws: None tasks.download_rcsb_files(data_dir=tmp_path, two_char_codes=["aa"]) io.rsync_rcsb = _orig_rsync_rcsb + + +def test_alternative_downloads_use_only_approved_sources(tmp_path, monkeypatch): + calls = [] + approved = { + "download_cofactors", + "download_seqres_data", + "refresh_bundled_ccd", + "download_affinity_data", + } + + for name in approved: + monkeypatch.setattr(io, name, lambda *, _name=name, **_: calls.append(_name)) + + tasks.download_alternative_datasets( + data_dir=tmp_path, + threads=1, + force_update=False, + ) + + assert set(calls) == approved + assert not hasattr(io, "download_ecod_data") + assert not hasattr(io, "download_panther_data") + assert not hasattr(io, "download_kinase_data") + + +def test_scoring_finalization_stage_order_and_partitions(): + assert tasks.STAGES.index("collate_entries") < tasks.STAGES.index("make_dbs") + assert tasks.STAGES.index("make_canonical_ligand_archives") < tasks.STAGES.index( + "finalize_ligand_archives" + ) + assert tasks.STAGES.index("finalize_ligand_archives") < tasks.STAGES.index( + "compute_ligand_fingerprints" + ) + assert tasks.STAGES.index("make_ligand_scores") < tasks.STAGES.index( + "annotate_ligand_similarity" + ) + assert tasks.STAGES.index("annotate_ligand_similarity") < tasks.STAGES.index( + "make_ligand_mmp_pairs" + ) + assert tasks.STAGES.index("make_ligand_mmp_pairs") < tasks.STAGES.index( + "make_ccd_ligand_dbs" + ) + assert tasks.STAGES.index("make_ccd_ligand_dbs") < tasks.STAGES.index( + "make_sub_dbs" + ) + assert tasks.STAGES.index("map_batch_alignments") < tasks.STAGES.index( + "collate_alignments" + ) + assert tasks.STAGES.index("collate_alignments") < tasks.STAGES.index( + "finalize_alignments" + ) + assert tasks.STAGES.index("finalize_alignments") < tasks.STAGES.index( + "plan_score_batches" + ) + assert tasks.STAGES.index("plan_score_batches") < tasks.STAGES.index( + "plan_interface_scores" + ) + assert tasks.STAGES.index("plan_interface_scores") < tasks.STAGES.index( + "make_interface_scores" + ) + assert tasks.STAGES.index("make_interface_scores") < tasks.STAGES.index( + "finalize_interface_scores" + ) + assert tasks.STAGES.index("finalize_interface_scores") < tasks.STAGES.index( + "make_batch_scores" + ) + assert tasks.STAGES.index("make_batch_scores") < tasks.STAGES.index( + "collate_ligand_3d_candidates" + ) + assert tasks.STAGES.index("collate_ligand_3d_candidates") < tasks.STAGES.index( + "plan_ligand_3d_scores" + ) + assert tasks.STAGES.index("plan_ligand_3d_scores") < tasks.STAGES.index( + "make_ligand_3d_scores" + ) + assert tasks.STAGES.index("make_ligand_3d_scores") < tasks.STAGES.index( + "collate_ligand_3d_scores" + ) + assert tasks.STAGES.index("collate_ligand_3d_scores") < tasks.STAGES.index( + "merge_ligand_3d_scores" + ) + assert tasks.STAGES.index("merge_ligand_3d_scores") < tasks.STAGES.index( + "finalize_scores" + ) + assert tasks.STAGES.index("finalize_scores") < tasks.STAGES.index( + "export_ligand_similarity_scores" + ) + assert tasks.STAGES.index("export_ligand_similarity_scores") < tasks.STAGES.index( + "finalize_ligand_similarity_scores" + ) + assert tasks.STAGES.index("finalize_ligand_similarity_scores") < ( + tasks.STAGES.index("collate_partitions") + ) + assert tasks.STAGES.index("collate_partitions") < tasks.STAGES.index( + "make_linked_apo_structures" + ) + assert tasks.STAGES.index("make_linked_apo_structures") < tasks.STAGES.index( + "plan_clusters" + ) + assert tasks.STAGES.index("plan_clusters") < tasks.STAGES.index( + "make_symmetric_edge_fragments" + ) + assert tasks.STAGES.index("make_symmetric_edge_fragments") < tasks.STAGES.index( + "make_symmetric_edge_shards" + ) + assert tasks.STAGES.index("make_symmetric_edge_shards") < tasks.STAGES.index( + "make_component_reductions" + ) + assert tasks.STAGES.index("make_component_reductions") < tasks.STAGES.index( + "merge_component_reductions" + ) + assert tasks.STAGES.index("merge_component_reductions") < tasks.STAGES.index( + "make_set_covers" + ) + assert tasks.STAGES.index("make_set_covers") < tasks.STAGES.index( + "make_directed_set_covers" + ) + assert tasks.STAGES.index("make_directed_set_covers") < tasks.STAGES.index( + "summarize_clusters" + ) + assert tasks.STAGES.index("summarize_clusters") < tasks.STAGES.index( + "finalize_index" + ) + assert tasks.STAGES[-1] == "finalize_index" + partitions = tasks.scatter_collate_partitions() + assert len(partitions) == 38 + assert ["0"] in partitions + assert ["z"] in partitions + assert ["apo"] in partitions + assert ["pred"] in partitions + + +def test_make_linked_apo_structures_publishes_compact_index(tmp_path): + index = tmp_path / "index" + score_dir = tmp_path / "scores/search_db=apo" + index.mkdir() + score_dir.mkdir(parents=True) + system_id = "1abc__1__1.A__1.L" + pd.DataFrame( + { + "system_id": [system_id, "2def__1__1.A__1.I"], + "ligand_id": ["1.L", "2def__1__1.I"], + "ligand_is_proper": [True, False], + "entry_pdb_id": ["1abc", "2def"], + "system_biounit_id": ["1", "1"], + "ligand_is_ion": [False, False], + "ligand_is_artifact": [False, False], + "ligand_neighboring_residues": [[], ["1.A_10_0_10"]], + "ligand_protein_chains_asym_id": [["1.A"], []], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "chain_asym_id": ["A"], + "chain_auth_id": ["R"], + "chain_entity_id": ["1"], + "chain_receptor_type": ["protein"], + "chain_is_holo": [False], + "chain_is_ligand_like": [False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2def", "2def", "2def"], + "biounit_id": ["1", "1", "2"], + "chain_instance": ["1.A", "1.I", "1.A"], + "chain_asym_id": ["A", "I", "A"], + "chain_role": ["receptor", "ligand", "receptor"], + "chain_num_contacting_ions": [0, 0, 0], + "chain_num_contacting_artifacts": [0, 0, 0], + "chain_num_contacting_other_ligands": [1, 0, 0], + } + ).to_parquet(index / "entry_biounit_chains.parquet", index=False) + pd.DataFrame({"entry_pdb_id": ["2def"], "entry_resolution": [1.8]}).to_parquet( + index / "entry_metadata.parquet", index=False + ) + _write_empty_interface_index(index) + (index / "collation.json").write_text( + json.dumps( + {"ligand_contacts_computed": True, "protein_contacts_computed": True} + ) + ) + score_rows = [ + { + "query_system": system_id, + "query_ligand_id": "1.L", + "target_system": "2def_A", + "metric": metric, + "similarity": 100, + } + for metric in [ + "pocket_fident", + "protein_fident_weighted_sum", + "protein_fident_qcov_weighted_sum", + "protein_lddt_weighted_sum", + ] + ] + pd.DataFrame(score_rows).to_parquet(score_dir / "apo.parquet", index=False) + + output = tasks.make_linked_apo_structures( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) + + assert output == index / "linked_apo_structures.parquet" + links = pd.read_parquet(output) + assert links["reference_system_id"].tolist() == [system_id] + assert links["linked_structure_id"].tolist() == ["2def_A"] + assert links["source_biounit_id"].tolist() == ["2"] + candidates = pd.read_parquet(tmp_path / "manifests/apo_candidates.parquet") + assert candidates["source_num_contacting_other_ligands"].tolist() == [0] + + +def test_make_linked_apo_structures_uses_completed_interface_apo_queries( + tmp_path, monkeypatch +): + from plinder.data.pipeline.score import INTERFACE_APO_QUERY_MANIFEST_RELATIVE + + index = tmp_path / "index" + index.mkdir() + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "ligand_is_proper": True, + "ligand_protein_chains_asym_id": ["1.A"], + } + ], + schema=pa.schema( + [ + ("entry_pdb_id", pa.string()), + ("ligand_is_proper", pa.bool_()), + ("ligand_protein_chains_asym_id", pa.list_(pa.string())), + ] + ), + ), + index / "annotation_table.parquet", + ) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def"], + "chain_asym_id": ["A", "B", "X"], + "chain_auth_id": ["A", "B", "R"], + "chain_entity_id": ["1", "2", "1"], + "chain_receptor_type": ["protein", "protein", "protein"], + "chain_is_ligand_like": [False, False, False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "biounit_id": ["1"], + "chain_instance": ["1.X"], + "chain_asym_id": ["X"], + "chain_role": ["receptor"], + "chain_num_contacting_proteins": pd.Series([0], dtype="Int64"), + "chain_num_contacting_ions": pd.Series([pd.NA], dtype="Int64"), + "chain_num_contacting_artifacts": pd.Series([pd.NA], dtype="Int64"), + "chain_num_contacting_other_ligands": pd.Series([pd.NA], dtype="Int64"), + } + ).to_parquet(index / "entry_biounit_chains.parquet", index=False) + pd.DataFrame( + {"entry_pdb_id": ["1abc", "2def"], "entry_resolution": [2.0, 1.8]} + ).to_parquet(index / "entry_metadata.parquet", index=False) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + }, + { + "entry_pdb_id": "3ghi", + "system_id": "3ghi__1__1.C--1.D", + "system_biounit_id": "1", + "interface_chain_1": "1.C", + "interface_chain_2": "1.D", + }, + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index / "interface_annotation_table.parquet", + ) + (index / "collation.json").write_text( + json.dumps( + {"ligand_contacts_computed": False, "protein_contacts_computed": True} + ) + ) + pq.write_table( + pa.Table.from_pylist( + [{"reference_system_id": "existing-ligand-link"}], + schema=schemas.STRUCTURE_LINK_SCHEMA, + ), + index / "linked_apo_structures.parquet", + ) + alignment_dir = ( + tmp_path / "alignment_cigars/search_db=interface_apo/alignment_type=mmseqs" + ) + alignment_dir.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["X"], + "qcov": [1.0], + "tcov": [1.0], + "fident": [1.0], + } + ).to_parquet(alignment_dir / "shard=ab.parquet", index=False) + query_manifest = tmp_path / INTERFACE_APO_QUERY_MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + { + "pdb_id": ["1abc", "1abc"], + "shard": ["ab", "ab"], + "chain_asym_id": ["A", "B"], + "chain_auth_id": ["A", "B"], + } + ).to_parquet(query_manifest, index=False) + mapping_manifest = tasks._alignment_mapping_manifest_path( + data_dir=tmp_path, + search_db="interface_apo", + shard="ab", + ) + mapping_manifest.parent.mkdir(parents=True, exist_ok=True) + mapping = { + "inputs": {"foldseek": [], "mmseqs": [{"name": "1abc.parquet"}]}, + "skipped_queries": {}, + } + mapping_manifest.write_text(json.dumps(mapping)) + monkeypatch.setattr(tasks, "alignment_mapping_shard_is_current", lambda **_: True) + + output = tasks.make_linked_apo_structures( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) + + assert pq.read_schema(output) == schemas.STRUCTURE_LINK_SCHEMA + assert pd.read_parquet(output)["reference_system_id"].tolist() == [ + "existing-ligand-link" + ] + interface_links = pd.read_parquet(index / "interface_apo_structures.parquet") + assert interface_links["reference_side"].tolist() == [1] + assert interface_links["linked_structure_id"].tolist() == ["2def_X"] + assert pd.isna(interface_links["source_num_contacting_ions"].iloc[0]) + + mapping["inputs"]["mmseqs"] = [] + mapping_manifest.write_text(json.dumps(mapping)) + with pytest.raises(ValueError, match="interface apo queries were not mapped.*1abc"): + tasks.make_linked_apo_structures( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) + + mapping["inputs"]["mmseqs"] = [{"name": "1abc.parquet"}] + mapping["skipped_queries"] = {"1abc": {"reason": "mapping row budget"}} + mapping_manifest.write_text(json.dumps(mapping)) + with pytest.raises(ValueError, match="interface apo queries were not mapped.*1abc"): + tasks.make_linked_apo_structures( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) + + +def test_directed_set_cover_scatter_skips_only_complete_outputs(tmp_path): + work = tasks.scatter_make_directed_set_covers( + data_dir=tmp_path, + metrics=["pocket_qcov"], + thresholds=[100, 50], + stop_on_cluster=0, + skip_existing=True, + ) + assert work == [[("pocket_qcov", 100), ("pocket_qcov", 50)]] + + output = ( + tmp_path + / "ligand_sampling/directed_set_cover/metric=pocket_qcov" + / "threshold=100.parquet" + ) + output.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["l1"], + "centroid_ligand_id": ["l1"], + "similarity_to_centroid": [100.0], + "label": ["c0"], + "metric": ["pocket_qcov"], + "threshold": [100], + "directed": [True], + } + ).to_parquet(output, index=False) + work = tasks.scatter_make_directed_set_covers( + data_dir=tmp_path, + metrics=["pocket_qcov"], + thresholds=[100, 50], + stop_on_cluster=0, + skip_existing=True, + ) + assert work == [[("pocket_qcov", 100), ("pocket_qcov", 50)]] + + complete = pd.DataFrame( + { + "ligand_id": ["l1"], + "centroid_ligand_id": ["l1"], + "similarity_to_centroid": [100.0], + "coverage_count": pd.Series([1], dtype="Int32"), + "coverage_fraction": pd.Series([1.0], dtype="Float32"), + "representative_selection_order": pd.Series([0], dtype="Int32"), + "representative_selection_threshold": pd.Series([100], dtype="Int16"), + "representative_marginal_gain": pd.Series([1], dtype="Int32"), + "assignment_threshold": pd.Series([100], dtype="Int16"), + "label": ["c0"], + "metric": ["pocket_qcov"], + "threshold": [100], + "directed": [True], + } + ) + complete.to_parquet(output, index=False) + complete.assign(threshold=50).to_parquet( + output.with_name("threshold=50.parquet"), + index=False, + ) + assert tasks.scatter_make_directed_set_covers( + data_dir=tmp_path, + metrics=["pocket_qcov"], + thresholds=[100, 50], + stop_on_cluster=0, + skip_existing=True, + ) == [[]] + + +def test_ligand_score_threshold_must_cover_frequency_clustering() -> None: + with pytest.raises(ValueError, match="must not exceed"): + LigandConfig(minimum_similarity=95) + + +def test_scatter_protein_scoring_uses_v3_chain_index(tmp_path) -> None: + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi", "4jkl", "5mno", "5mno"], + "chain_asym_id": ["A", "N", "A", "A", "X", "Y"], + "chain_receptor_type": [ + "protein", + "dna", + "protein", + "protein", + "protein", + "protein", + ], + "chain_is_holo": [True, True, True, False, False, False], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "5mno", + "system_id": "5mno__1__1.X--1.Y", + "system_biounit_id": "1", + "interface_chain_1": "1.X", + "interface_chain_2": "1.Y", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [3, 4, 5], + "interface_num_contact_residue_pairs": 3, + } + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index_dir / "interface_annotation_table.parquet", + ) + tasks.make_interface_representatives( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert tasks.scatter_protein_scoring( + data_dir=tmp_path, + batch_size=1, + two_char_codes=[], + pdb_ids=[], + ) == [["1abc"], ["3ghi"], ["5mno"]] + assert tasks.scatter_protein_scoring( + data_dir=tmp_path, + batch_size=10, + two_char_codes=["ab"], + pdb_ids=["3GHI"], + ) == [["3ghi"]] + from plinder.data.pipeline.score import plan_protein_scoring + + plan = plan_protein_scoring(tmp_path) + assert plan["query_count"] == 3 + assert plan["protein_chain_count"] == 4 + assert "interface_annotation" in plan + assert "interface_half_annotation" in plan + + +def test_protein_plan_refreshes_recollated_interface_representatives(tmp_path): + from plinder.data.pipeline.score import _load_plan, plan_protein_scoring + + _write_alignment_chain_lookup(tmp_path) + chain_path = tmp_path / "index/entry_chains.parquet" + pd.read_parquet(chain_path).assign(chain_is_holo=True).to_parquet( + chain_path, index=False + ) + interface_path = tmp_path / "index/interface_annotation_table.parquet" + # Collation writes the table again even when its interface rows are unchanged. + pq.write_table(pq.read_table(interface_path), interface_path) + assert tasks._completed_interface_representatives(tmp_path) is None + + plan = plan_protein_scoring(tmp_path) + # The later database/mapping stage must reuse the representatives in the plan. + tasks.make_interface_representatives( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=1 + ) + assert _load_plan(tmp_path, recheck_source=True) == plan + + +def test_linked_apo_queries_include_ligand_receptors_and_interface_chains( + tmp_path, +) -> None: + from plinder.data.pipeline.score import ( + INTERFACE_APO_QUERY_MANIFEST_RELATIVE, + LINKED_APO_QUERY_MANIFEST_RELATIVE, + _query_batch, + plan_linked_apo_scoring, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "ligand_is_proper": [True, False, True], + "ligand_protein_chains_asym_id": [["1.A"], ["1.A"], ["1.N"]], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def", "3ghi"], + "chain_asym_id": ["A", "B", "A", "N"], + "chain_auth_id": ["R", "I", "A", "N"], + "chain_receptor_type": ["protein", "protein", "protein", "dna"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame({"entry_pdb_id": [], "chain_asym_id": []}).to_parquet( + index / "entry_biounit_chains.parquet", index=False + ) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + } + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index / "interface_annotation_table.parquet", + ) + + queries = tasks._linked_apo_query_chains(tmp_path) + assert queries.to_dict("records") == [ + { + "entry_pdb_id": "1abc", + "chain_asym_id": "A", + "chain_auth_id": "R", + }, + { + "entry_pdb_id": "1abc", + "chain_asym_id": "B", + "chain_auth_id": "I", + }, + ] + assert tasks.scatter_protein_scoring( + data_dir=tmp_path, + batch_size=10, + two_char_codes=[], + pdb_ids=[], + search_dbs=["apo"], + ) == [["1abc"]] + + report = plan_linked_apo_scoring(tmp_path, max_seqs=123) + assert report["query_count"] == 1 + assert report["ligand_protein_chain_count"] == 1 + assert report["interface_protein_chain_count"] == 2 + assert report["max_seqs"] == 123 + manifest = pd.read_parquet(tmp_path / LINKED_APO_QUERY_MANIFEST_RELATIVE) + assert manifest.to_dict("records") == [ + { + "pdb_id": "1abc", + "shard": "ab", + "chain_asym_id": "A", + "chain_auth_id": "R", + }, + ] + interface_manifest = pd.read_parquet( + tmp_path / INTERFACE_APO_QUERY_MANIFEST_RELATIVE + ) + assert interface_manifest.to_dict("records") == [ + { + "pdb_id": "1abc", + "shard": "ab", + "chain_asym_id": "A", + "chain_auth_id": "R", + }, + { + "pdb_id": "1abc", + "shard": "ab", + "chain_asym_id": "B", + "chain_auth_id": "I", + }, + ] + assert _query_batch(tmp_path, 0, 10, search_db="apo") == ["1abc"] + + +def test_apo_query_auth_ids_accepts_an_empty_query_manifest(tmp_path) -> None: + from plinder.data.pipeline.score import INTERFACE_APO_QUERY_MANIFEST_RELATIVE + + manifest = tmp_path / INTERFACE_APO_QUERY_MANIFEST_RELATIVE + manifest.parent.mkdir(parents=True) + pd.DataFrame(columns=["pdb_id", "chain_auth_id"]).to_parquet(manifest, index=False) + + assert ( + tasks._apo_query_auth_ids(tmp_path, ["1abc"], search_db="interface_apo") == {} + ) + + +def test_interface_apo_target_selection_skips_empty_interface_table(tmp_path) -> None: + index = tmp_path / "index" + index.mkdir() + _write_empty_interface_index(index) + + assert tasks._interface_apo_scoring_chains(tmp_path).empty + + +def test_search_bundle_includes_weekly_overlay(tmp_path, monkeypatch) -> None: + from plinder.data.pipeline import score + + base = tmp_path / "dbs/subdbs/holo_mmseqs" + base.mkdir(parents=True) + monomer = tmp_path / "dbs/subdbs/monomer_mmseqs" + monomer.mkdir(parents=True) + (monomer / "exact_cluster.json").write_text("{}") + overlay = tmp_path / "dbs/weekly_delta/subdbs/holo_mmseqs" + overlay.mkdir(parents=True) + (overlay / "exact_cluster.json").write_text("{}") + shadowed = tmp_path / "manifests/weekly_shadowed_entries.parquet" + shadowed.parent.mkdir() + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(shadowed, index=False) + sources = [] + + def publish_bundle(*, source_root, target_root, aln_type): + sources.append(source_root) + target_root.mkdir(parents=True) + return {"alignment_type": aln_type} + + monkeypatch.setattr( + score.databases, "publish_search_database_bundle", publish_bundle + ) + + score.publish_search_database_bundles(tmp_path, alignment_types=["mmseqs"]) + + assert sources == [base, monomer, overlay] + assert not (tmp_path / "search_databases/manifest.json").exists() + assert (tmp_path / "search_databases/monomer_mmseqs").is_dir() + assert (tmp_path / "search_databases/weekly_delta/holo_mmseqs").is_dir() + assert pd.read_parquet(tmp_path / "search_databases/shadowed_entries.parquet")[ + "pdb_id" + ].tolist() == ["1abc"] + + +def test_protein_scoring_plan_and_alignment_finalization(tmp_path, monkeypatch) -> None: + from plinder.core.scores.custom import resolve_search_database + from plinder.data.pipeline.score import ( + _scoring_config_from_plan, + finalize_alignment_artifacts, + make_foldseek_input_manifest, + plan_protein_scoring, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def"], + "chain_asym_id": ["A", "B", "N"], + "chain_auth_id": ["A", "B", "N"], + "chain_receptor_type": [ + "protein", + "protein", + "dna", + ], + "chain_is_holo": [True, False, True], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + plan = plan_protein_scoring(tmp_path) + + assert plan["query_count"] == 1 + assert plan["protein_chain_count"] == 1 + assert plan["max_seqs"] == 10_000 + pre_score_config = _scoring_config_from_plan(tmp_path, plan) + assert pre_score_config.scorer.max_query_protein_chains == 30 + assert pre_score_config.scorer.max_query_proper_ligand_chains == 30 + foldseek_inputs = make_foldseek_input_manifest(tmp_path, Path("/nextgen")) + assert foldseek_inputs.read_text().splitlines() == [ + "/nextgen/ab/pdb_00001abc/pdb_00001abc_xyz-enrich.cif.gz" + ] + for alignment_type in ["foldseek", "mmseqs"]: + backend = tmp_path / "dbs/subdbs" / f"holo_{alignment_type}" + backend.mkdir(parents=True) + source_index = backend / f"holo_{alignment_type}.index" + source_index.write_text("0\t0\t1\n") + source_identifier = ( + "pdb_00001abc_xyz-enrich_A" if alignment_type == "foldseek" else "1abc_A" + ) + (backend / f"holo_{alignment_type}.lookup").write_text( + f"0\t{source_identifier}\t0\n" + ) + search_target = ( + "clustered" if alignment_type == "foldseek" else "representatives" + ) + conversion_target = ( + "clustered" if alignment_type == "foldseek" else f"holo_{alignment_type}" + ) + for database in {search_target, conversion_target}: + (backend / f"{database}.dbtype").touch() + (backend / f"{search_target}.idx.dbtype").touch() + if alignment_type == "mmseqs": + (backend / "cluster_alignments.dbtype").touch() + (backend / "exact_cluster.json").write_text( + json.dumps( + { + "alignment_type": alignment_type, + "identity": 1.0, + "coverage": 1.0, + "coverage_mode": 0, + "portable": True, + "compressed_search_target": False, + "source_index": { + "name": source_index.name, + "size": source_index.stat().st_size, + "mtime_ns": source_index.stat().st_mtime_ns, + }, + "search_target": search_target, + "conversion_target": conversion_target, + **( + {"cluster_alignments": "cluster_alignments"} + if alignment_type == "mmseqs" + else {} + ), + } + ) + ) + output = backend / "aln" + output.mkdir() + (output / "1abc.parquet").touch() + (output / "4qp3.tmp.parquet").touch() + # Raw search output is not part of the published database bundle and + # must not be traversed by its portability check. + external = tmp_path / f"{alignment_type}_raw_alignment" + external.touch() + (output / "external-link").symlink_to(external) + release = ( + tmp_path + / "alignment_cigars/search_db=holo" + / f"alignment_type={alignment_type}" + ) + release.mkdir(parents=True) + columns = { + "query_entry": ["1abc"], + "target_entry": ["1abc"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["A"], + "source": [alignment_type], + "query_start": [1], + "target_start": [1], + "cigar": ["1M"], + "selected_residue_identity_bits": [bytes([1])], + "qcov": [1.0], + "tcov": [1.0], + "fident": [1.0], + "seqsim": [1.0], + } + if alignment_type == "foldseek": + columns["lddt"] = [1.0] + pd.DataFrame(columns).to_parquet(release / "shard=ab.parquet", index=False) + _write_alignment_mapping_manifest(tmp_path, "ab") + with monkeypatch.context() as patch: + patch.setattr( + tasks, + "_alignment_input_signatures", + lambda **_kwargs: pytest.fail("finalization rescanned raw alignments"), + ) + patch.setattr( + tasks, + "alignment_mapping_shard_is_current", + lambda **_kwargs: pytest.fail("finalization used the per-shard validator"), + ) + report = finalize_alignment_artifacts(tmp_path) + assert report["status"] == "complete" + assert report["artifact_counts"]["foldseek_release_shards"] == 1 + assert report["target_clustering"]["expand_to_chain_level"] is True + assert report["skipped_queries"] == {} + assert (tmp_path / "alignments/manifest.json").is_file() + assert not (tmp_path / "search_databases/manifest.json").exists() + assert (tmp_path / "search_databases/holo_foldseek/clustered.dbtype").is_file() + assert ( + tmp_path / "search_databases/holo_mmseqs/cluster_alignments.dbtype" + ).is_file() + assert not (tmp_path / "search_databases/holo_foldseek/aln").exists() + for alignment_type in ["foldseek", "mmseqs"]: + bundle = resolve_search_database(alignment_type, data_dir=tmp_path) + assert bundle.root == (tmp_path / "search_databases" / f"holo_{alignment_type}") + + skipped = { + "1abc": { + "reason": "raw_alignment_row_budget_exceeded", + "maximum_rows": 1, + "total_rows": 2, + "rows_by_alignment_type": {"foldseek": 1, "mmseqs": 1}, + } + } + for alignment_type in ["foldseek", "mmseqs"]: + release = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type=alignment_type, + shard="ab", + ) + pq.write_table( + pa.Table.from_pylist( + [], + schema=schemas.release_alignment_mapping_schema( + alignment_type=alignment_type + ), + ), + release, + ) + _write_alignment_mapping_manifest(tmp_path, "ab", skipped_queries=skipped) + + with monkeypatch.context() as patch: + patch.setattr( + tasks, + "_alignment_input_signatures", + lambda **_kwargs: pytest.fail("finalization rescanned raw alignments"), + ) + skipped_report = finalize_alignment_artifacts(tmp_path) + assert skipped_report["skipped_queries"] == skipped + assert skipped_report["artifact_counts"]["foldseek_skipped_queries"] == 1 + assert skipped_report["artifact_counts"]["mmseqs_skipped_queries"] == 1 + + +def test_protein_scoring_plan_groups_queries_by_two_character_shard(tmp_path): + from plinder.data.pipeline.score import ( + MANIFEST_RELATIVE, + plan_protein_scoring, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1zzz", "2aaa", "3aab"], + "chain_asym_id": ["A", "A", "A"], + "chain_receptor_type": ["protein"] * 3, + "chain_is_holo": [True] * 3, + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + + plan_protein_scoring(tmp_path) + + manifest = pd.read_parquet(tmp_path / MANIFEST_RELATIVE) + assert manifest["pdb_id"].tolist() == ["2aaa", "3aab", "1zzz"] + assert manifest["shard"].tolist() == ["aa", "aa", "zz"] + + +def test_score_work_plan_balances_expensive_queries_into_fixed_batches(tmp_path): + from plinder.data.pipeline.score import ( + PLAN_RELATIVE, + SCORE_WORK_RELATIVE, + _score_batch, + plan_protein_scoring, + plan_score_batches, + ) + + pdb_ids = ["1aaa", "2aab", "3aac", "4aad", "5aae"] + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": pdb_ids, + "chain_asym_id": ["A"] * len(pdb_ids), + "chain_receptor_type": ["protein"] * len(pdb_ids), + "chain_is_holo": [True] * len(pdb_ids), + } + ).to_parquet(index / "entry_chains.parquet", index=False) + annotation_rows = [ + { + "entry_pdb_id": pdb_id, + "system_id": f"{pdb_id}__1", + "ligand_id": f"{pdb_id}__1__1.{ligand_asym_id}", + "ligand_asym_id": ligand_asym_id, + "ligand_is_proper": True, + "ligand_is_shape_comparable": True, + "system_type": "holo", + "system_protein_chains_asym_id": ["1.A"], + "system_num_protein_chains": 1, + "system_num_ligand_chains": 6 if pdb_id == "5aae" else 1, + } + for pdb_id, ligand_asym_id in zip(pdb_ids, ["L", "M", "N", "O", "P"]) + ] + annotation_rows.extend( + { + **annotation_rows[-1], + "ligand_id": f"5aae__1__1.{ligand_asym_id}", + "ligand_asym_id": ligand_asym_id, + } + for ligand_asym_id in ["Q", "R", "S", "T", "U"] + ) + pd.DataFrame(annotation_rows).to_parquet( + index / "annotation_table.parquet", index=False + ) + plan_protein_scoring(tmp_path) + chain_path = index / "entry_chains.parquet" + chains = pd.read_parquet(chain_path) + chains["repair_note"] = "patched after search" + chains.to_parquet(chain_path, index=False) + release = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=aa.parquet" + ) + release.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1aaa"] * 10 + ["2aab"] * 8 + ["3aac"] + ["4aad"], + "target_entry": ["4aad"] * 20, + } + ).to_parquet(release, index=False) + + with pytest.raises(ValueError, match="entry chain index changed"): + plan_score_batches( + tmp_path, + batch_size=2, + threads=1, + scratch_dir=tmp_path / "scratch", + max_query_protein_chains=5, + max_query_proper_ligand_chains=5, + ) + + report = plan_score_batches( + tmp_path, + batch_size=2, + threads=1, + scratch_dir=tmp_path / "scratch", + max_query_protein_chains=5, + max_query_proper_ligand_chains=5, + reuse_mapped_alignments=True, + ) + + assert report["batch_count"] == 2 + assert json.loads((tmp_path / PLAN_RELATIVE).read_text())[ + "score_reused_mapped_alignments" + ] + work = pd.read_parquet(tmp_path / SCORE_WORK_RELATIVE) + assert set(work["pdb_id"]) == set(pdb_ids[:4]) + assert work.groupby("score_batch_index").size().tolist() == [2, 2] + assert work.groupby("score_batch_index")["shard"].nunique().max() == 1 + batches = work.set_index("pdb_id")["score_batch_index"] + assert batches["1aaa"] != batches["2aab"] + assert sorted( + _score_batch(tmp_path, 0, 2) + _score_batch(tmp_path, 1, 2) + ) == sorted(pdb_ids[:4]) + + +def test_score_work_plan_ignores_nonproper_ligands_in_query_cap(tmp_path) -> None: + from plinder.data.pipeline.score import ( + SCORE_WORK_RELATIVE, + plan_protein_scoring, + plan_score_batches, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc"] * 6, + "chain_asym_id": list("ABCDEF"), + "chain_receptor_type": ["protein", "dna", "dna", "rna", "rna", "rna"], + "chain_is_holo": [True] * 6, + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"] * 6, + "system_id": ["1abc__1"] * 6, + "ligand_id": [f"1abc__1__1.{value}" for value in "LMNOPQ"], + "ligand_asym_id": list("LMNOPQ"), + "ligand_is_proper": [True, False, False, False, False, False], + "ligand_is_shape_comparable": [True] * 6, + "system_type": ["holo"] * 6, + "system_protein_chains_asym_id": [[f"1.{chain}" for chain in "ABCDEF"]] * 6, + "system_num_protein_chains": [6] * 6, + "system_num_ligand_chains": [6] * 6, + } + ).to_parquet(index / "annotation_table.parquet", index=False) + plan_protein_scoring(tmp_path) + release = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + release.parent.mkdir(parents=True) + pd.DataFrame({"query_entry": ["1abc"], "target_entry": ["1abc"]}).to_parquet( + release, index=False + ) + + plan_score_batches( + tmp_path, + batch_size=1, + threads=1, + scratch_dir=tmp_path / "scratch", + max_query_protein_chains=5, + max_query_proper_ligand_chains=5, + ) + + assert pd.read_parquet(tmp_path / SCORE_WORK_RELATIVE)["pdb_id"].tolist() == [ + "1abc" + ] + + +def test_score_work_plan_keeps_over_cap_holo_systems_as_targets(tmp_path) -> None: + from plinder.data.pipeline.score import ( + SCORE_WORK_RELATIVE, + plan_protein_scoring, + plan_score_batches, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "A"], + "chain_receptor_type": ["protein", "protein"], + "chain_is_holo": [True, True], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + rows = [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1", + "ligand_id": "1abc__1__1.L", + "ligand_asym_id": "L", + "ligand_is_proper": True, + "ligand_is_shape_comparable": True, + "system_type": "holo", + "system_protein_chains_asym_id": ["1.A"], + "system_num_protein_chains": 1, + "system_num_ligand_chains": 1, + } + ] + rows.extend( + { + **rows[0], + "entry_pdb_id": "2def", + "system_id": "2def__1", + "ligand_id": f"2def__1__1.{asym_id}", + "ligand_asym_id": asym_id, + "system_num_ligand_chains": 6, + } + for asym_id in "LMNOPQ" + ) + pd.DataFrame(rows).to_parquet(index / "annotation_table.parquet", index=False) + plan_protein_scoring(tmp_path) + release = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + release.parent.mkdir(parents=True) + pd.DataFrame({"query_entry": ["1abc"], "target_entry": ["2def"]}).to_parquet( + release, index=False + ) + + plan_score_batches( + tmp_path, + batch_size=1, + threads=1, + scratch_dir=tmp_path / "scratch", + max_query_protein_chains=5, + max_query_proper_ligand_chains=5, + ) + + work = pd.read_parquet(tmp_path / SCORE_WORK_RELATIVE).set_index("pdb_id") + assert work.index.tolist() == ["1abc"] + assert work.loc["1abc", "ligand_pair_work"] == 6 + assert work.loc["1abc", "canonical_3d_work"] == 6 + + +def test_score_manifest_batch_supports_single_pdb_retries(tmp_path) -> None: + from plinder.data.pipeline.score import _score_manifest_batch + + manifest = tmp_path / "retry.parquet" + pd.DataFrame({"pdb_id": ["1abc", "2def", "3ghi"]}).to_parquet(manifest, index=False) + + assert _score_manifest_batch(tmp_path, manifest, 0, 1) == ["1abc"] + assert _score_manifest_batch(tmp_path, manifest, 1, 1) == ["2def"] + assert _score_manifest_batch(tmp_path, manifest, 1, 2) == ["3ghi"] + + pd.DataFrame( + { + "pdb_id": ["1abc", "2def", "3ghi"], + "retry_batch_index": [1, 0, 1], + } + ).to_parquet(manifest, index=False) + assert _score_manifest_batch(tmp_path, manifest, 0, 2) == ["2def"] + assert _score_manifest_batch(tmp_path, manifest, 1, 2) == ["1abc", "3ghi"] + + +def test_repair_batch_assignment_balances_a_remainder() -> None: + from plinder.data.pipeline.score import _assign_repair_batches + + records = [ + {"pdb_id": f"query-{index:03}", "estimated_work": 1} for index in range(101) + ] + + batch_count = _assign_repair_batches( + records, + batch_size=100, + index_offset=7, + ) + + counts = pd.Series( + [record["repair_batch_index"] for record in records] + ).value_counts() + assert batch_count == 2 + assert set(counts.index) == {7, 8} + assert sorted(counts.tolist()) == [50, 51] + + +def test_score_repair_plans_full_and_target_only_queries( + tmp_path: Path, +) -> None: + from plinder.data.pipeline.score import ( + MANIFEST_RELATIVE, + PLAN_RELATIVE, + SCORE_WORK_RELATIVE, + _score_repair_batch, + _source_signature, + plan_score_repair, + ) + + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def", "3ghi", "4jkl"]}).to_parquet( + query_manifest, index=False + ) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps( + { + "manifest": _source_signature(query_manifest), + "score_max_query_protein_chains": 5, + "score_max_query_proper_ligand_chains": 5, + } + ) + ) + work = tmp_path / SCORE_WORK_RELATIVE + pd.DataFrame( + { + "pdb_id": ["1abc", "2def", "3ghi"], + "estimated_work": [10, 20, 30], + } + ).to_parquet(work, index=False) + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "system_id": ["1abc__1", "2def__1", "3ghi__1"], + "ligand_id": ["1abc__1__1.L", "2def__1__1.L", "3ghi__1__1.L"], + "system_type": ["holo", "holo", "holo"], + "system_protein_chains_asym_id": [["1.A"], ["1.A"], ["1.A"]], + "ligand_is_proper": [True, True, True], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "chain_asym_id": ["A", "A", "A"], + "chain_receptor_type": ["protein", "protein", "protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + alignment = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + alignment.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc", "1abc", "1abc", "3ghi", "9zzz"], + "target_entry": ["2def", "2def", "4jkl", "8nop", "2def"], + } + ).to_parquet(alignment, index=False) + target_score = tmp_path / "dbs/subdbs/search_db=holo/1abc.parquet" + target_score.parent.mkdir(parents=True) + target_score.touch() + target_candidates = ( + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet" + ) + target_ligand_pair_scores = ( + tmp_path / "scores/ligand_pair_scores/search_db=holo/shard=ab/1abc.parquet" + ) + target_candidates.parent.mkdir(parents=True) + target_ligand_pair_scores.parent.mkdir(parents=True) + target_candidates.touch() + target_ligand_pair_scores.touch() + packed_candidates = tmp_path / "scores/ligand_3d_candidate_shards/shard=jk.parquet" + packed_candidates.parent.mkdir(parents=True) + pd.DataFrame({"query_entry": ["4jkl"]}).to_parquet(packed_candidates, index=False) + affected = tmp_path / "affected.txt" + affected.write_text("2def\n4jkl\n") + additional_full = tmp_path / "additional_full.txt" + additional_full.write_text("3ghi\n9zzz\n") + + report = plan_score_repair( + tmp_path, + affected_manifest=affected, + additional_full_query_manifest=additional_full, + batch_size=2, + ) + + assert report["full_query_count"] == 2 + assert report["cache_missing_full_query_count"] == 0 + assert report["additional_full_query_count"] == 1 + assert report["ignored_additional_full_query_count"] == 1 + assert report["dropped_query_count"] == 1 + assert report["target_only_query_count"] == 1 + assert report["batch_count"] == 2 + assert report["full_query_batch_count"] == 1 + assert report["target_query_batch_count"] == 1 + repairs = [ + *_score_repair_batch( + tmp_path / "manifests/score_repair.parquet", + batch_index=0, + batch_size=2, + ), + *_score_repair_batch( + tmp_path / "manifests/score_repair.parquet", + batch_index=1, + batch_size=2, + ), + ] + repair_by_query = {str(repair["pdb_id"]): repair for repair in repairs} + assert repair_by_query["2def"]["repair_mode"] == "full" + assert repair_by_query["3ghi"]["repair_mode"] == "full" + assert repair_by_query["4jkl"]["repair_mode"] == "drop" + assert list(repair_by_query["1abc"]["target_pdb_ids"]) == ["2def", "4jkl"] + + +def test_score_repair_promotes_target_query_when_cache_is_missing( + tmp_path: Path, +) -> None: + from plinder.data.pipeline.score import ( + MANIFEST_RELATIVE, + PLAN_RELATIVE, + _source_signature, + plan_score_repair, + ) + + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(query_manifest, index=False) + pd.DataFrame({"pdb_id": ["1abc", "2def"], "estimated_work": [1, 1]}).to_parquet( + tmp_path / "manifests/protein_scoring_work.parquet", index=False + ) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps( + { + "manifest": _source_signature(query_manifest), + "score_max_query_protein_chains": 5, + "score_max_query_proper_ligand_chains": 5, + } + ) + ) + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "system_id": ["1abc__1", "2def__1"], + "ligand_id": ["1abc__1__1.L", "2def__1__1.L"], + "system_type": ["holo", "holo"], + "system_protein_chains_asym_id": [["1.A"], ["1.A"]], + "ligand_is_proper": [True, True], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "A"], + "chain_receptor_type": ["protein", "protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + alignment = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + alignment.parent.mkdir(parents=True) + pd.DataFrame({"query_entry": ["1abc"], "target_entry": ["2def"]}).to_parquet( + alignment, index=False + ) + affected = tmp_path / "affected.txt" + affected.write_text("2def\n") + + report = plan_score_repair(tmp_path, affected_manifest=affected) + + assert report["full_query_count"] == 2 + assert report["cache_missing_full_query_count"] == 1 + assert report["target_only_query_count"] == 0 + plan = pd.read_parquet(tmp_path / "manifests/score_repair.parquet") + assert set(plan["pdb_id"]) == {"1abc", "2def"} + assert set(plan["repair_mode"]) == {"full"} + + +def test_score_repair_keeps_query_when_affected_hit_disappears(tmp_path: Path) -> None: + from plinder.data.pipeline.score import ( + MANIFEST_RELATIVE, + PLAN_RELATIVE, + _source_signature, + plan_score_repair, + ) + + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(query_manifest, index=False) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps( + { + "manifest": _source_signature(query_manifest), + "score_max_query_protein_chains": 5, + "score_max_query_proper_ligand_chains": 5, + } + ) + ) + pd.DataFrame({"pdb_id": ["1abc", "2def"], "estimated_work": [1, 1]}).to_parquet( + tmp_path / "manifests/protein_scoring_work.parquet", index=False + ) + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "system_id": ["1abc__1", "2def__1"], + "ligand_id": ["1abc__1__1.L", "2def__1__1.L"], + "system_type": ["holo", "holo"], + "system_protein_chains_asym_id": [["1.A"], ["1.A"]], + "ligand_is_proper": [True, True], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "A"], + "chain_receptor_type": ["protein", "protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + alignment = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + alignment.parent.mkdir(parents=True) + pd.DataFrame({"query_entry": ["1abc"], "target_entry": ["3ghi"]}).to_parquet( + alignment, index=False + ) + for path in ( + tmp_path / "dbs/subdbs/search_db=holo/1abc.parquet", + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet", + tmp_path / "scores/ligand_pair_scores/search_db=holo/shard=ab/1abc.parquet", + ): + path.parent.mkdir(parents=True, exist_ok=True) + path.touch() + affected = tmp_path / "affected.txt" + affected.write_text("2def\n") + old_queries = tmp_path / "old-queries.txt" + old_queries.write_text("1abc\n") + + report = plan_score_repair( + tmp_path, + affected_manifest=affected, + additional_target_query_manifest=old_queries, + ) + + assert report["target_only_query_count"] == 1 + plan = pd.read_parquet(tmp_path / "manifests/score_repair.parquet") + row = plan.set_index("pdb_id").loc["1abc"] + assert row["repair_mode"] == "targets" + assert list(row["target_pdb_ids"]) == ["2def"] + + +def test_bounded_score_repair_reverses_only_existing_target_candidates( + tmp_path: Path, +) -> None: + from plinder.data.pipeline.score import ( + BOUNDED_SCORE_REPAIR_RELATIVE, + DROPPED_QUERY_RELATIVE, + plan_bounded_score_repair, + published_scoring_query_ids, + ) + + dropped = tmp_path / DROPPED_QUERY_RELATIVE + dropped.parent.mkdir(parents=True) + pd.DataFrame( + { + "pdb_id": ["2def", "3ghi", "4jkl"], + "stage": ["derived_scoring", "mapping", "derived_scoring"], + } + ).to_parquet(dropped, index=False) + work = tmp_path / "manifests/protein_scoring_work.parquet" + pd.DataFrame({"pdb_id": ["1abc", "2def", "5mno"]}).to_parquet(work, index=False) + candidate_dir = tmp_path / "scores/ligand_3d_candidate_shards" + candidate_dir.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc", "5mno", "1abc", "5mno"], + "target_entry": ["2def", "2def", "4jkl", "3ghi"], + "query_system": ["1abc_s1", "5mno_s1", "1abc_s2", "5mno_s2"], + "query_ligand_id": ["1abc_l1", "5mno_l1", "1abc_l2", "5mno_l2"], + "target_system": ["2def_s1", "2def_s2", "4jkl_s1", "3ghi_s1"], + "target_ligand_id": ["2def_l1", "2def_l2", "4jkl_l1", "3ghi_l1"], + "pocket_qcov": [0.5, 0.8, 0.0, 0.7], + } + ).to_parquet(candidate_dir / "shard=ab.parquet", index=False) + + requested = tmp_path / "bounded.txt" + requested.write_text("2def\n4jkl\n") + report = plan_bounded_score_repair( + tmp_path, pdb_manifest=requested, batch_size=1, threads=1 + ) + + assert report["requested_query_count"] == 2 + assert report["planned_query_count"] == 1 + assert report["queries_without_incoming_candidates"] == ["4jkl"] + plan = pd.read_parquet(tmp_path / BOUNDED_SCORE_REPAIR_RELATIVE) + assert plan.loc[0, "pdb_id"] == "2def" + assert plan.loc[0, "repair_mode"] == "bounded" + assert list(plan.loc[0, "target_pdb_ids"]) == ["1abc", "5mno"] + assert list(plan.loc[0, "query_system_ids"]) == ["2def_s1", "2def_s2"] + assert list(plan.loc[0, "query_ligand_ids"]) == ["2def_l1", "2def_l2"] + assert list(plan.loc[0, "target_system_ids"]) == ["1abc_s1", "5mno_s1"] + assert list(plan.loc[0, "target_ligand_ids"]) == ["1abc_l1", "5mno_l1"] + assert published_scoring_query_ids(tmp_path) == {"1abc", "5mno"} + score = tmp_path / "dbs/subdbs/search_db=holo/2def.parquet" + candidate = ( + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=de/2def.parquet" + ) + ligand_pair_scores = ( + tmp_path / "scores/ligand_pair_scores/search_db=holo/shard=de/2def.parquet" + ) + score.parent.mkdir(parents=True) + candidate.parent.mkdir(parents=True) + ligand_pair_scores.parent.mkdir(parents=True) + score.touch() + candidate.touch() + ligand_pair_scores.touch() + assert published_scoring_query_ids(tmp_path) == {"1abc", "2def", "5mno"} + invalid = tmp_path / "invalid-bounded.txt" + invalid.write_text("3ghi\n") + with pytest.raises(ValueError, match="derived-scoring query drops"): + plan_bounded_score_repair( + tmp_path, pdb_manifest=invalid, batch_size=1, threads=1 + ) + + +def test_repair_batch_scores_uses_full_and_target_only_paths( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + calls: list[tuple[str, str, object]] = [] + + class FakeScorer: + shape_score_threads = 0 + + def get_score_df(self, _data_dir, pdb_id, **kwargs): + calls.append(("full", pdb_id, kwargs["defer_ligand_3d"])) + + def repair_score_df_targets( + self, + _data_dir, + pdb_id, + *, + affected_target_entries, + allow_missing=False, + **_kwargs, + ): + calls.append( + ( + "bounded" if allow_missing else "targets", + pdb_id, + affected_target_entries, + ) + ) + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), ["1abc", "2def"], tmp_path / "db"), + ) + + tasks.repair_batch_scores( + data_dir=tmp_path, + repairs=[ + { + "pdb_id": "1abc", + "repair_mode": "targets", + "target_pdb_ids": ["2def"], + }, + { + "pdb_id": "3ghi", + "repair_mode": "bounded", + "target_pdb_ids": ["1abc"], + "query_system_ids": ["3ghi_s1"], + "query_ligand_ids": ["3ghi_l1"], + "target_system_ids": ["1abc_s1"], + "target_ligand_ids": ["1abc_l1"], + }, + {"pdb_id": "2def", "repair_mode": "full", "target_pdb_ids": []}, + ], + scorer_cfg=SimpleNamespace(sub_databases=["holo"]), + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert calls == [ + ("targets", "1abc", {"2def"}), + ("bounded", "3ghi", {"1abc"}), + ("full", "2def", True), + ] + + +def test_repair_batch_scores_drops_queries_that_are_no_longer_eligible( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + score = tmp_path / "dbs/subdbs/search_db=holo/1abc.parquet" + candidate = ( + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet" + ) + ligand_pair_scores = ( + tmp_path / "scores/ligand_pair_scores/search_db=holo/shard=ab/1abc.parquet" + ) + score.parent.mkdir(parents=True) + candidate.parent.mkdir(parents=True) + ligand_pair_scores.parent.mkdir(parents=True) + score.touch() + candidate.touch() + ligand_pair_scores.touch() + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: pytest.fail("drop-only repair must not create a scorer"), + ) + + tasks.repair_batch_scores( + data_dir=tmp_path, + repairs=[{"pdb_id": "1abc", "repair_mode": "drop", "target_pdb_ids": []}], + scorer_cfg=SimpleNamespace(sub_databases=["holo"]), + scratch_dir=tmp_path / "scratch", + ) + + assert not score.exists() + assert not candidate.exists() + assert not ligand_pair_scores.exists() + + +def test_repair_target_remainders_drops_stalled_query_and_resumes_followers( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from plinder.data.pipeline import score as score_pipeline + + repair_manifest = tmp_path / "repair.parquet" + pd.DataFrame( + { + "pdb_id": ["1abc", "2def", "3ghi"], + "repair_mode": ["targets", "targets", "targets"], + "target_pdb_ids": [["9xyz"], ["9xyz"], ["9xyz"]], + "repair_batch_index": [0, 0, 0], + } + ).to_parquet(repair_manifest, index=False) + score, candidate, ligand_pair_scores = score_pipeline._score_repair_query_paths( + tmp_path, "1abc" + ) + score.parent.mkdir(parents=True) + candidate.parent.mkdir(parents=True) + ligand_pair_scores.parent.mkdir(parents=True) + score.touch() + candidate.touch() + ligand_pair_scores.touch() + completed_ns = repair_manifest.stat().st_mtime_ns + 1_000_000_000 + os.utime(score, ns=(completed_ns, completed_ns)) + os.utime(candidate, ns=(completed_ns, completed_ns)) + os.utime(ligand_pair_scores, ns=(completed_ns, completed_ns)) + captured: list[dict[str, object]] = [] + + def fake_repair_batch_scores(**kwargs) -> None: + captured.extend(kwargs["repairs"]) + + monkeypatch.setattr(tasks, "repair_batch_scores", fake_repair_batch_scores) + + report = score_pipeline.repair_target_score_remainders( + tmp_path, + repair_manifest=repair_manifest, + batch_index=0, + batch_size=3, + scorer_cfg=SimpleNamespace(), + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert report["dropped_query"] == "2def" + assert report["resumed_query_count"] == 1 + assert [repair["pdb_id"] for repair in captured] == ["3ghi"] + marker_dir = score_pipeline._score_repair_marker_dir(tmp_path, repair_manifest) + marker = json.loads((marker_dir / "2def.json").read_text()) + assert marker["pdb_id"] == "2def" + (marker_dir / "concurrent.tmp.json").write_text("{") + + second_report = score_pipeline.repair_target_score_remainders( + tmp_path, + repair_manifest=repair_manifest, + batch_index=0, + batch_size=3, + scorer_cfg=SimpleNamespace(), + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert second_report["dropped_query"] == "3ghi" + assert second_report["resumed_query_count"] == 0 + assert score_pipeline._score_repair_marked_targets(tmp_path, repair_manifest) == { + "2def", + "3ghi", + } + + +def test_repair_target_remainders_removes_planned_drops_without_marking_them( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from plinder.data.pipeline import score as score_pipeline + + repair_manifest = tmp_path / "repair.parquet" + pd.DataFrame( + { + "pdb_id": ["1abc", "2def"], + "repair_mode": ["drop", "targets"], + "target_pdb_ids": [[], ["9xyz"]], + "repair_batch_index": [0, 0], + } + ).to_parquet(repair_manifest, index=False) + for pdb_id in ["1abc", "2def"]: + score, candidate, ligand_pair_scores = score_pipeline._score_repair_query_paths( + tmp_path, pdb_id + ) + score.parent.mkdir(parents=True, exist_ok=True) + candidate.parent.mkdir(parents=True, exist_ok=True) + ligand_pair_scores.parent.mkdir(parents=True, exist_ok=True) + score.touch() + candidate.touch() + ligand_pair_scores.touch() + completed_ns = repair_manifest.stat().st_mtime_ns + 1_000_000_000 + for path in score_pipeline._score_repair_query_paths(tmp_path, "2def"): + os.utime(path, ns=(completed_ns, completed_ns)) + + monkeypatch.setattr( + tasks, + "repair_batch_scores", + lambda **_kwargs: pytest.fail("no target repair should be needed"), + ) + + report = score_pipeline.repair_target_score_remainders( + tmp_path, + repair_manifest=repair_manifest, + batch_index=0, + batch_size=2, + scorer_cfg=SimpleNamespace(), + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert report["dropped_query"] is None + assert report["resumed_query_count"] == 0 + assert not any( + path.exists() + for path in score_pipeline._score_repair_query_paths(tmp_path, "1abc") + ) + assert not score_pipeline._score_repair_marker_dir( + tmp_path, repair_manifest + ).exists() + + +def test_finalize_score_repair_records_marked_targets_and_incomplete_full_queries( + tmp_path: Path, +) -> None: + from plinder.data.pipeline import score as score_pipeline + + repair_manifest = tmp_path / "repair.parquet" + pd.DataFrame( + { + "pdb_id": ["1abc", "2def", "3ghi"], + "repair_mode": ["targets", "targets", "full"], + } + ).to_parquet(repair_manifest, index=False) + ( + current_score, + current_candidate, + current_ligand_pair_scores, + ) = score_pipeline._score_repair_query_paths(tmp_path, "1abc") + current_score.parent.mkdir(parents=True) + current_candidate.parent.mkdir(parents=True) + current_ligand_pair_scores.parent.mkdir(parents=True) + current_score.touch() + current_candidate.touch() + current_ligand_pair_scores.touch() + completed_ns = repair_manifest.stat().st_mtime_ns + 1_000_000_000 + os.utime(current_score, ns=(completed_ns, completed_ns)) + os.utime(current_candidate, ns=(completed_ns, completed_ns)) + os.utime(current_ligand_pair_scores, ns=(completed_ns, completed_ns)) + marker_dir = score_pipeline._score_repair_marker_dir(tmp_path, repair_manifest) + marker = marker_dir / "2def.json" + marker.parent.mkdir(parents=True) + marker.write_text( + json.dumps( + { + "pdb_id": "2def", + "repair_run_id": score_pipeline._score_repair_run_id(repair_manifest), + "repair_batch_index": 4, + "repair_mode": "targets", + "reason": "resource_limit", + } + ) + ) + existing = tmp_path / score_pipeline.DROPPED_QUERY_RELATIVE + existing.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + { + "pdb_id": ["4jkl"], + "stage": ["derived_scoring"], + "reason": ["resource_limit"], + "details": ["{}"], + } + ).to_parquet(existing, index=False) + plan = tmp_path / score_pipeline.PLAN_RELATIVE + plan.write_text("{}") + + report = score_pipeline.finalize_score_repair_queries( + tmp_path, + repair_manifest=repair_manifest, + max_new_drops=2, + ) + + assert report["new_target_query_drops"] == 1 + assert report["new_full_query_drops"] == 1 + dropped = pd.read_parquet(tmp_path / score_pipeline.DROPPED_QUERY_RELATIVE) + assert set(dropped["pdb_id"].astype(str)) == {"2def", "3ghi", "4jkl"} + + +def test_score_repair_scores_only_new_canonical_ligand_pairs( + tmp_path: Path, +) -> None: + from plinder.data.pipeline.score import ( + SCORE_REPAIR_LIGAND_3D_RELATIVE, + merge_score_repair_ligand_3d, + plan_score_repair_ligand_3d, + ) + + repair_manifest = tmp_path / "repair.parquet" + pd.DataFrame({"pdb_id": ["1abc"], "shard": ["ab"]}).to_parquet( + repair_manifest, index=False + ) + candidate = tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + candidate.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc", "1abc"], + "query_ligand_asym_id": ["B", "B"], + "target_entry": ["2def", "3ghi"], + "target_ligand_asym_id": ["Y", "Z"], + "pocket_qcov": [0.5, 0.7], + } + ).to_parquet(candidate, index=False) + cached = tmp_path / "scores/ligand_3d_by_query/ab.parquet" + cached.parent.mkdir(parents=True) + cached_row = { + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "shape": 0.5, + "color": 0.4, + "sucos_shape": 0.3, + } + pd.DataFrame([cached_row]).to_parquet( + cached, index=False, schema=schemas.LIGAND_3D_SCORE_SCHEMA + ) + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "ligand_asym_id": ["B", "Y", "Z"], + "ligand_num_heavy_atoms": [10, 20, 30], + "ligand_is_proper": [True, True, True], + "ligand_is_shape_comparable": [True, True, True], + "system_type": ["holo", "holo", "holo"], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + + report = plan_score_repair_ligand_3d( + tmp_path, + repair_manifest=repair_manifest, + batch_size=10, + threads=1, + scratch_dir=tmp_path / "plan-scratch", + memory_limit="1GB", + ) + + assert report["pair_count"] == 1 + work = pd.read_parquet(tmp_path / SCORE_REPAIR_LIGAND_3D_RELATIVE) + assert work[["query_entry", "target_entry"]].to_dict("records") == [ + {"query_entry": "1abc", "target_entry": "3ghi"} + ] + repaired = work[ + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ].copy() + repaired["shape"] = 0.8 + repaired["color"] = 0.7 + repaired["sucos_shape"] = 0.6 + repair_score = tmp_path / "scores/ligand_3d_pair_repairs/0.parquet" + repair_score.parent.mkdir() + repaired.to_parquet( + repair_score, index=False, schema=schemas.LIGAND_3D_SCORE_SCHEMA + ) + + merge_score_repair_ligand_3d( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "merge-scratch", + threads=1, + ) + + merged = pd.read_parquet(cached) + assert set(merged["target_entry"]) == {"2def", "3ghi"} + merged_mtime = cached.stat().st_mtime_ns + merge_score_repair_ligand_3d( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "merge-scratch", + threads=1, + ) + assert cached.stat().st_mtime_ns == merged_mtime + + +def test_dropped_queries_combine_mapping_and_scoring_stages(tmp_path) -> None: + from plinder.data.pipeline.score import ( + DROPPED_QUERY_RELATIVE, + MANIFEST_RELATIVE, + PLAN_RELATIVE, + SCORE_WORK_RELATIVE, + _score_batch, + _source_signature, + active_scoring_query_ids, + record_dropped_queries, + ) + + query_ids = ["1abc", "2def", "3ghi", "4jkl"] + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": query_ids}).to_parquet(query_manifest, index=False) + score_work = tmp_path / SCORE_WORK_RELATIVE + pd.DataFrame( + { + "pdb_id": query_ids, + "score_batch_index": [0, 0, 0, 0], + "estimated_work": [4.0, 3.0, 2.0, 1.0], + } + ).to_parquet(score_work, index=False) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps( + { + "manifest": _source_signature(query_manifest), + "score_work": _source_signature(score_work), + "score_batch_size": 4, + } + ) + ) + alignment_manifest = tmp_path / "alignments" / "manifest.json" + alignment_manifest.parent.mkdir() + alignment_manifest.write_text( + json.dumps( + { + "skipped_queries": { + "1abc": { + "reason": "raw_alignment_row_budget_exceeded", + "total_rows": 6_000_000, + } + } + } + ) + ) + score_drops = tmp_path / "score-drops.parquet" + pd.DataFrame({"pdb_id": ["2def", "3ghi"]}).to_parquet(score_drops, index=False) + + report = record_dropped_queries( + tmp_path, + score_query_manifest=score_drops, + ) + + assert report["alignment_mapping"] == 1 + assert report["derived_scoring"] == 2 + assert report["total"] == 3 + dropped = pd.read_parquet(tmp_path / DROPPED_QUERY_RELATIVE) + assert dropped[["pdb_id", "stage"]].to_dict("records") == [ + {"pdb_id": "1abc", "stage": "alignment_mapping"}, + {"pdb_id": "2def", "stage": "derived_scoring"}, + {"pdb_id": "3ghi", "stage": "derived_scoring"}, + ] + assert active_scoring_query_ids(tmp_path) == {"4jkl"} + assert _score_batch(tmp_path, 0, 4) == ["4jkl"] + + +@pytest.mark.parametrize( + "mapping_id,score_id,invalid", + [("2def", None, False), ("9zzz", None, True), (None, "2def", True)], +) +def test_dropped_queries_validate_each_stage_against_its_plan( + tmp_path, mapping_id, score_id, invalid +) -> None: + from plinder.data.pipeline.score import ( + DROPPED_QUERY_RELATIVE, + MANIFEST_RELATIVE, + PLAN_RELATIVE, + SCORE_WORK_RELATIVE, + _source_signature, + record_dropped_queries, + ) + + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(query_manifest, index=False) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet( + tmp_path / SCORE_WORK_RELATIVE, index=False + ) + write_json_atomic( + tmp_path / PLAN_RELATIVE, {"manifest": _source_signature(query_manifest)} + ) + alignment_manifest = tmp_path / "alignments/manifest.json" + write_json_atomic( + alignment_manifest, + { + "skipped_queries": ( + {mapping_id: {"reason": "raw_alignment_row_budget_exceeded"}} + if mapping_id + else {} + ) + }, + ) + score_drops = tmp_path / "score-drops.parquet" + pd.DataFrame( + {"pdb_id": pd.Series([score_id] if score_id else [], dtype="str")} + ).to_parquet(score_drops, index=False) + + if invalid: + with pytest.raises(ValueError, match="dropped queries are absent"): + record_dropped_queries(tmp_path, score_query_manifest=score_drops) + assert not (tmp_path / DROPPED_QUERY_RELATIVE).exists() + else: + report = record_dropped_queries(tmp_path, score_query_manifest=score_drops) + assert report["alignment_mapping"] == 1 + assert report["derived_scoring"] == 0 + assert pd.read_parquet(tmp_path / DROPPED_QUERY_RELATIVE)[ + ["pdb_id", "stage"] + ].to_dict("records") == [{"pdb_id": "2def", "stage": "alignment_mapping"}] + + +def test_ligand_3d_retries_require_and_reassemble_every_retry(tmp_path) -> None: + from plinder.data.pipeline.score import ( + LIGAND_3D_RETRY_WORK_RELATIVE, + LIGAND_3D_WORK_RELATIVE, + MANIFEST_RELATIVE, + PLAN_RELATIVE, + _source_signature, + finalize_ligand_3d_retries, + plan_ligand_3d_retries, + ) + + query_manifest = tmp_path / MANIFEST_RELATIVE + query_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(query_manifest, index=False) + pair_rows = pd.DataFrame( + { + "query_entry": ["1abc", "1abc", "1abc"], + "query_ligand_asym_id": ["A", "A", "A"], + "target_entry": ["2def", "3ghi", "4jkl"], + "target_ligand_asym_id": ["B", "C", "D"], + "estimated_work": [3, 2, 1], + "ligand_3d_batch_index": [0, 1, 1], + } + ) + work_path = tmp_path / LIGAND_3D_WORK_RELATIVE + pair_rows.to_parquet(work_path, index=False) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps( + { + "manifest": _source_signature(query_manifest), + "ligand_3d_plan_complete": True, + "ligand_3d_batch_count": 2, + "ligand_3d_work": _source_signature(work_path), + } + ) + ) + canonical = tmp_path / "scores" / "ligand_3d_pairs" + canonical.mkdir(parents=True) + completed = pair_rows.iloc[[0]][ + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ].copy() + completed["shape"] = 0.5 + completed["color"] = 0.4 + completed["sucos_shape"] = 0.3 + completed.to_parquet( + canonical / "0.parquet", + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + index=False, + ) + + report = plan_ligand_3d_retries(tmp_path, batch_size=1) + assert report["missing_original_batch_count"] == 1 + assert report["retry_batch_count"] == 2 + retry_work = pd.read_parquet(tmp_path / LIGAND_3D_RETRY_WORK_RELATIVE) + first_retry = retry_work[retry_work["retry_batch_index"].eq(0)] + scored = first_retry[ + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ].copy() + scored["shape"] = 0.8 + scored["color"] = 0.7 + scored["sucos_shape"] = 0.6 + retry_dir = tmp_path / "scores" / "ligand_3d_pair_retries" + retry_dir.mkdir() + scored.to_parquet( + retry_dir / "0.parquet", + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + index=False, + ) + + with pytest.raises(ValueError, match="retries remain incomplete"): + finalize_ligand_3d_retries(tmp_path) + + second_retry = retry_work[retry_work["retry_batch_index"].eq(1)] + second_scored = second_retry[ + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ].copy() + second_scored["shape"] = 0.2 + second_scored["color"] = 0.1 + second_scored["sucos_shape"] = 0.1 + second_scored.to_parquet( + retry_dir / "1.parquet", + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + index=False, + ) + + finalized = finalize_ligand_3d_retries(tmp_path) + assert finalized["completed_retry_batch_count"] == 2 + combined = pd.read_parquet(canonical / "1.parquet") + assert len(combined) == 2 + assert combined["shape"].notna().sum() == 2 + + +def test_ligand_3d_plan_deduplicates_positive_pocket_candidates(tmp_path) -> None: + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + LIGAND_POCKET_QCOV_REPRESENTATIVE_ROOT_RELATIVE, + SCORE_WORK_RELATIVE, + _ligand_3d_batch, + materialize_ligand_3d_pair_candidates, + plan_ligand_3d_batches, + plan_protein_scoring, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "chain_asym_id": ["A", "A", "A"], + "chain_receptor_type": ["protein"] * 3, + "chain_is_holo": [True, True, False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi"], + "ligand_asym_id": ["B", "Y", "Z"], + "ligand_num_heavy_atoms": [10, 20, 30], + "ligand_is_proper": [True] * 3, + "ligand_is_shape_comparable": [True] * 3, + "system_type": ["holo"] * 3, + } + ).to_parquet(index / "annotation_table.parquet", index=False) + plan_protein_scoring(tmp_path) + pd.DataFrame( + { + "pdb_id": ["1abc", "2def"], + "score_batch_index": [0, 0], + "estimated_work": [1.0, 1.0], + } + ).to_parquet(tmp_path / SCORE_WORK_RELATIVE, index=False) + + candidate_dir = tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab" + candidate_dir.mkdir(parents=True) + repeated = { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 0.5, + } + pq.write_table( + pa.Table.from_pylist( + [ + repeated, + {**repeated, "query_system": "1abc_other", "pocket_qcov": 0.75}, + { + **repeated, + "target_system": "3ghi_system", + "target_ligand_id": "3ghi__1__1.Z", + "target_entry": "3ghi", + "target_ligand_asym_id": "Z", + "pocket_qcov": 0.29, + }, + ], + schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ), + candidate_dir / "1abc.parquet", + ) + _write_ligand_pair_scores( + tmp_path, + "1abc", + pd.read_parquet(candidate_dir / "1abc.parquet").to_dict("records"), + ) + target_candidate_dir = candidate_dir.parent / "shard=de" + target_candidate_dir.mkdir() + pq.write_table( + pa.Table.from_pylist([], schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA), + target_candidate_dir / "2def.parquet", + ) + _write_ligand_pair_scores(tmp_path, "2def", []) + tasks.collate_ligand_3d_candidates( + data_dir=tmp_path, + shards=["ab", "de"], + scratch_dir=tmp_path / "candidate-scratch", + threads=1, + ) + compact = pd.read_parquet( + tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + ) + assert len(compact) == 2 + assert compact.loc[ + compact["target_entry"] == "2def", "pocket_qcov" + ].item() == pytest.approx(0.75) + representatives = [ + { + "representative_ligand_id": ligand_id, + "representative_system_id": system_id, + "entry_pdb_id": entry_id, + "ligand_asym_id": asym_id, + "ligand_is_shape_comparable": True, + "receptor_set_id": f"{entry_id}-receptor", + "receptor_chain_asym_ids": ["A"], + "pocket_residues": ["A_1_0_1"], + "interactions": [], + } + for ligand_id, system_id, entry_id, asym_id in [ + ("1abc__1__1.B", "1abc_system", "1abc", "B"), + ("2def__1__1.Y", "2def_system", "2def", "Y"), + ("3ghi__1__1.Z", "3ghi_system", "3ghi", "Z"), + ] + ] + representative_path = tmp_path / tasks.LIGAND_POCKET_REPRESENTATIVES_RELATIVE + representative_path.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + representatives, + schema=schemas.LIGAND_POCKET_REPRESENTATIVE_SCHEMA, + ), + representative_path, + ) + normalized_score = ( + tmp_path / LIGAND_POCKET_QCOV_REPRESENTATIVE_ROOT_RELATIVE / "shard=ab.parquet" + ) + normalized_score.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "target_system": target_system, + "target_ligand_id": target_ligand, + "protein_mapping": "A:A", + "protein_mapper": "foldseek", + "source": "foldseek", + "pocket_qcov": pocket_qcov, + } + for target_system, target_ligand, pocket_qcov in [ + ("2def_system", "2def__1__1.Y", 0.8), + ("3ghi_system", "3ghi__1__1.Z", 0.4), + ] + ], + schema=schemas.LIGAND_POCKET_QCOV_REPRESENTATIVE_SCHEMA, + ), + normalized_score, + ) + materialize_ligand_3d_pair_candidates( + tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "normalized-candidate-scratch", + threads=1, + memory_limit="1GB", + force_update=True, + ) + pair_candidate = ( + tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + ) + pair_stat = pair_candidate.stat() + candidate_manifest = json.loads( + pair_candidate.parent.parent.joinpath( + "ligand_3d_candidate_shards/shard=ab.json" + ).read_text() + ) + assert candidate_manifest["pair_output"] == { + "path": str(pair_candidate.resolve()), + "size": pair_stat.st_size, + "mtime_ns": pair_stat.st_mtime_ns, + "rows": 2, + } + # Packed candidate shards are self-contained planning inputs. The + # per-query score files may be archived or unavailable after collation. + (candidate_dir / "1abc.parquet").unlink() + (target_candidate_dir / "2def.parquet").unlink() + + report = plan_ligand_3d_batches( + tmp_path, + batch_size=2, + threads=1, + scratch_dir=tmp_path / "scratch", + ) + + assert report["pair_count"] == 2 + assert report["batch_count"] == 1 + work = pd.read_parquet(tmp_path / LIGAND_3D_WORK_RELATIVE) + assert not work.duplicated( + [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + ).any() + assert set(work["estimated_work"]) == {200, 300} + assert set(work["target_entry"]) == {"2def", "3ghi"} + assert len(_ligand_3d_batch(tmp_path, 0, 2)) == 2 + + +def test_candidate_repair_patches_packed_shard_without_other_query_caches( + tmp_path: Path, +) -> None: + def candidate(query_entry: str, target_entry: str, pocket_qcov: float) -> dict: + return { + "query_system": f"{query_entry}__1", + "query_ligand_id": f"{query_entry}__1__1.L", + "query_entry": query_entry, + "query_ligand_asym_id": "L", + "target_system": f"{target_entry}__1", + "target_ligand_id": f"{target_entry}__1__1.X", + "target_entry": target_entry, + "target_ligand_asym_id": "X", + "protein_mapping": "1.A:1.B", + "protein_mapper": "foldseek", + "pocket_qcov": pocket_qcov, + } + + packed = tmp_path / "scores/ligand_3d_candidate_shards/shard=ab.parquet" + packed.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [candidate("1abc", "2old", 0.4), candidate("9abc", "8keep", 0.6)], + schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ), + packed, + ) + packed_ligand_pairs = tmp_path / "scores/ligand_pair_score_shards/shard=ab.parquet" + packed_ligand_pairs.parent.mkdir(parents=True) + packed_candidates = pd.read_parquet(packed).to_dict("records") + temporary_pair_path = _write_ligand_pair_scores(tmp_path, "1abc", packed_candidates) + copyfile(temporary_pair_path, packed_ligand_pairs) + replacement = ( + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet" + ) + replacement.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [candidate("1abc", "2new", 0.8)], + schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ), + replacement, + ) + _write_ligand_pair_scores( + tmp_path, + "1abc", + pd.read_parquet(replacement).to_dict("records"), + ) + + tasks.collate_ligand_3d_candidates( + data_dir=tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "scratch", + threads=1, + replacement_query_ids={"1abc"}, + source_query_ids={"1abc"}, + ) + + repaired = pd.read_parquet(packed) + assert set(zip(repaired["query_entry"], repaired["target_entry"])) == { + ("1abc", "2new"), + ("9abc", "8keep"), + } + repaired_ligand_pairs = pd.read_parquet(packed_ligand_pairs) + assert set( + zip( + repaired_ligand_pairs["query_entry"], + repaired_ligand_pairs["target_entry"], + ) + ) == { + ("1abc", "2new"), + ("9abc", "8keep"), + } + pairs = pd.read_parquet( + tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + ) + assert set(zip(pairs["query_entry"], pairs["target_entry"])) == { + ("1abc", "2new"), + ("9abc", "8keep"), + } + packed_mtime = packed.stat().st_mtime_ns + pair_mtime = packed_ligand_pairs.stat().st_mtime_ns + tasks.collate_ligand_3d_candidates( + data_dir=tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "scratch", + threads=1, + replacement_query_ids={"1abc"}, + source_query_ids={"1abc"}, + ) + assert packed.stat().st_mtime_ns == packed_mtime + assert packed_ligand_pairs.stat().st_mtime_ns == pair_mtime + + +def test_make_ligand_3d_scores_writes_and_reuses_complete_batch( + tmp_path, monkeypatch +) -> None: + pairs = pd.DataFrame( + { + "query_entry": ["1abc"], + "query_ligand_asym_id": ["B"], + "target_entry": ["2def"], + "target_ligand_asym_id": ["Y"], + } + ) + calls = 0 + + class FakeScorer: + shape_score_threads = 1 + + def score_canonical_ligand_pairs(self, _data_dir, observed_pairs): + nonlocal calls + calls += 1 + result = observed_pairs.copy() + result["shape"] = 0.8 + result["color"] = 0.6 + result["sucos_shape"] = 0.7 + return result + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), [], tmp_path / "unused"), + ) + kwargs = { + "data_dir": tmp_path, + "pairs": pairs, + "batch_index": 3, + "scorer_cfg": SimpleNamespace(), + "force_update": False, + "scratch_dir": tmp_path / "scratch", + "threads": 2, + } + + output = tasks.make_ligand_3d_scores(**kwargs) + assert tasks.make_ligand_3d_scores(**kwargs) == output + assert calls == 1 + assert pd.read_parquet(output)["sucos_shape"].item() == pytest.approx(0.7) + + +def test_collate_ligand_3d_scores_repartitions_balanced_batches(tmp_path) -> None: + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + SCORE_WORK_RELATIVE, + ) + + work = pd.DataFrame( + { + "query_entry": ["1abc", "2abc"], + "query_ligand_asym_id": ["B", "C"], + "target_entry": ["3def", "4ghi"], + "target_ligand_asym_id": ["Y", "Z"], + "estimated_work": [10, 20], + "ligand_3d_batch_index": [0, 1], + } + ) + work_path = tmp_path / LIGAND_3D_WORK_RELATIVE + work_path.parent.mkdir(parents=True) + work.to_parquet(work_path, index=False) + pd.DataFrame({"pdb_id": ["1abc", "2abc"]}).to_parquet( + tmp_path / SCORE_WORK_RELATIVE, index=False + ) + pair_dir = tmp_path / "scores/ligand_3d_pairs" + pair_dir.mkdir(parents=True) + for row in work.itertuples(index=False): + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_entry": row.query_entry, + "query_ligand_asym_id": row.query_ligand_asym_id, + "target_entry": row.target_entry, + "target_ligand_asym_id": row.target_ligand_asym_id, + "shape": 0.8, + "color": 0.6, + "sucos_shape": 0.7, + } + ], + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + ), + pair_dir / f"{row.ligand_3d_batch_index}.parquet", + ) + + outputs = tasks.collate_ligand_3d_scores( + data_dir=tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert outputs == [tmp_path / "scores/ligand_3d_by_query/ab.parquet"] + observed = pd.read_parquet(outputs[0]) + assert observed["query_entry"].tolist() == ["1abc", "2abc"] + assert observed["shape"].tolist() == [0.8, 0.8] + + +def test_ligand_3d_score_shard_with_no_pairs_is_ready(tmp_path) -> None: + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + SCORE_WORK_RELATIVE, + ) + + work_path = tmp_path / LIGAND_3D_WORK_RELATIVE + work_path.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": pd.Series(dtype="str"), + "query_ligand_asym_id": pd.Series(dtype="str"), + "target_entry": pd.Series(dtype="str"), + "target_ligand_asym_id": pd.Series(dtype="str"), + "ligand_3d_batch_index": pd.Series(dtype="int64"), + } + ).to_parquet(work_path, index=False) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet( + tmp_path / SCORE_WORK_RELATIVE, index=False + ) + + assert tasks._ligand_3d_query_shard_is_ready(data_dir=tmp_path, shard="ab") + outputs = tasks.collate_ligand_3d_scores( + data_dir=tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert outputs == [tmp_path / "scores/ligand_3d_by_query/ab.parquet"] + assert pq.read_schema(outputs[0]).equals(schemas.LIGAND_3D_SCORE_SCHEMA) + assert pq.ParquetFile(outputs[0]).metadata.num_rows == 0 + + +@pytest.mark.parametrize("has_pairs", [True, False]) +def test_finalize_ligand_3d_scores_validates_pair_and_packed_shards( + tmp_path, monkeypatch, has_pairs +) -> None: + from plinder.data.pipeline.score import ( + SCORE_WORK_RELATIVE, + finalize_ligand_3d_artifacts, + plan_ligand_3d_batches, + plan_protein_scoring, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "A"], + "chain_receptor_type": ["protein", "protein"], + "chain_is_holo": [True, False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "ligand_asym_id": ["B", "Y"], + "ligand_num_heavy_atoms": [10, 20], + "ligand_is_proper": [True, True], + "ligand_is_shape_comparable": [has_pairs, has_pairs], + "system_type": ["holo", "holo"], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + plan_protein_scoring(tmp_path) + pd.DataFrame( + { + "pdb_id": ["1abc"], + "score_batch_index": [0], + "estimated_work": [1.0], + } + ).to_parquet(tmp_path / SCORE_WORK_RELATIVE, index=False) + candidate_dir = tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab" + candidate_dir.mkdir(parents=True) + candidate = { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 0.5, + } + candidates = [candidate] if has_pairs else [] + pq.write_table( + pa.Table.from_pylist(candidates, schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA), + candidate_dir / "1abc.parquet", + ) + _write_ligand_pair_scores(tmp_path, "1abc", candidates) + tasks.collate_ligand_3d_candidates( + data_dir=tmp_path, + shards=["ab"], + scratch_dir=tmp_path / "candidate-scratch", + threads=1, + ) + plan_ligand_3d_batches( + tmp_path, + batch_size=10, + threads=1, + scratch_dir=tmp_path / "plan-scratch", + ) + pair_dir = tmp_path / "scores/ligand_3d_pairs" + pair_dir.mkdir(parents=True) + pair = { + key: candidate[key] + for key in [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + } + pair.update({"shape": 0.8, "color": 0.6, "sucos_shape": 0.7}) + if has_pairs: + pq.write_table( + pa.Table.from_pylist([pair], schema=schemas.LIGAND_3D_SCORE_SCHEMA), + pair_dir / "0.parquet", + ) + final_score = tmp_path / "scores/search_db=holo/ab.parquet" + final_score.parent.mkdir(parents=True) + pd.DataFrame(columns=schemas.PROTEIN_SIMILARITY_SCHEMA.names).to_parquet( + final_score, + index=False, + schema=schemas.PROTEIN_SIMILARITY_SCHEMA, + ) + + report = finalize_ligand_3d_artifacts(tmp_path) + + assert report == { + "status": "complete", + "canonical_pair_count": int(has_pairs), + "pair_batch_count": int(has_pairs), + "query_shard_count": 1, + "query_count": 1, + "ligand_pair_score_shard_count": 1, + "ligand_pair_score_rows": int(has_pairs), + } + assert (tmp_path / "scores/ligand_3d_pair_validation.json").is_file() + + import duckdb + + monkeypatch.setattr( + duckdb, + "connect", + lambda: pytest.fail("signature-matched pair validation was not reused"), + ) + assert finalize_ligand_3d_artifacts(tmp_path) == report + + ligand_pair_score = tmp_path / "scores/ligand_pair_score_shards/shard=ab.parquet" + ligand_pair_score.unlink() + with pytest.raises(FileNotFoundError, match="ligand_pair_score_shards"): + finalize_ligand_3d_artifacts(tmp_path) + + +def test_finalize_score_repair_accepts_refreshed_candidate_shards(tmp_path) -> None: + from plinder.data.pipeline.score import finalize_score_repair_artifacts + + repair_manifest = tmp_path / "manifests/repair.parquet" + repair_manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc"], "shard": ["ab"]}).to_parquet( + repair_manifest, index=False + ) + candidate = { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 0.5, + } + candidate_path = tmp_path / "scores/ligand_3d_candidate_shards/shard=ab.parquet" + candidate_path.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist([candidate], schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA), + candidate_path, + ) + ligand_pair_score_path = ( + tmp_path / "scores/ligand_pair_score_shards/shard=ab.parquet" + ) + ligand_pair_score_path.parent.mkdir(parents=True) + ligand_pair_score = { + key: candidate[key] + for key in [ + "query_system", + "query_ligand_id", + "query_entry", + "query_ligand_asym_id", + "target_system", + "target_ligand_id", + "target_entry", + "target_ligand_asym_id", + ] + } | {"pocket_qcov": 50, "pocket_fident_qcov": 40, "pli_qcov": 30} + pq.write_table( + pa.Table.from_pylist( + [ligand_pair_score], schema=schemas.LIGAND_PAIR_SCORE_SCHEMA + ), + ligand_pair_score_path, + ) + pair_candidate_path = ( + tmp_path / "scores/ligand_3d_pair_candidate_shards/shard=ab.parquet" + ) + pair_candidate_path.parent.mkdir(parents=True) + pair_candidate = { + key: candidate[key] + for key in [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + "pocket_qcov", + ] + } + pq.write_table( + pa.Table.from_pylist( + [pair_candidate], schema=schemas.LIGAND_3D_PAIR_CANDIDATE_SCHEMA + ), + pair_candidate_path, + ) + candidate_stat = candidate_path.stat() + ligand_pair_score_stat = ligand_pair_score_path.stat() + pair_candidate_stat = pair_candidate_path.stat() + candidate_path.with_suffix(".json").write_text( + json.dumps( + { + "shard": "ab", + "inputs": [], + "output": { + "path": str(candidate_path.resolve()), + "size": candidate_stat.st_size, + "mtime_ns": candidate_stat.st_mtime_ns, + "rows": 1, + }, + "pair_output": { + "path": str(pair_candidate_path.resolve()), + "size": pair_candidate_stat.st_size, + "mtime_ns": pair_candidate_stat.st_mtime_ns, + "rows": 1, + }, + "ligand_pair_output": { + "path": str(ligand_pair_score_path.resolve()), + "size": ligand_pair_score_stat.st_size, + "mtime_ns": ligand_pair_score_stat.st_mtime_ns, + "rows": 1, + }, + } + ) + ) + + pair_path = tmp_path / "scores/ligand_3d_by_query/ab.parquet" + pair_path.parent.mkdir(parents=True) + pair = { + key: candidate[key] + for key in [ + "query_entry", + "query_ligand_asym_id", + "target_entry", + "target_ligand_asym_id", + ] + } + pair.update({"shape": 0.8, "color": 0.6, "sucos_shape": 0.7}) + pq.write_table( + pa.Table.from_pylist([pair], schema=schemas.LIGAND_3D_SCORE_SCHEMA), + pair_path, + ) + score_path = tmp_path / "scores/search_db=holo/ab.parquet" + score_path.parent.mkdir(parents=True) + pd.DataFrame(columns=schemas.PROTEIN_SIMILARITY_SCHEMA.names).to_parquet( + score_path, + index=False, + schema=schemas.PROTEIN_SIMILARITY_SCHEMA, + ) + + report = finalize_score_repair_artifacts( + tmp_path, + repair_manifest=repair_manifest, + ) + + assert report["status"] == "complete" + assert report["shard_count"] == 1 + assert report["candidate_rows"] == 1 + assert report["ligand_pair_score_rows"] == 1 + assert report["pair_rows"] == 1 + assert (tmp_path / "scores/score_repair_manifest.json").is_file() + + score_mtime_ns = score_path.stat().st_mtime_ns + os.utime( + pair_path, + ns=(score_mtime_ns + 1_000_000_000, score_mtime_ns + 1_000_000_000), + ) + with pytest.raises(ValueError, match="predates its current inputs"): + finalize_score_repair_artifacts( + tmp_path, + repair_manifest=repair_manifest, + ) + score_path.unlink() + compact_report = finalize_score_repair_artifacts( + tmp_path, + repair_manifest=repair_manifest, + require_packed_scores=False, + ) + assert compact_report["score_rows"] == 0 + + +def test_merge_ligand_3d_scores_uses_full_precision_pocket_coverage(tmp_path) -> None: + from plinder.data.pipeline.score import ( + LIGAND_3D_WORK_RELATIVE, + SCORE_WORK_RELATIVE, + ) + + score_path = tmp_path / "dbs/subdbs/search_db=holo/1abc.parquet" + score_path.parent.mkdir(parents=True) + base = pd.DataFrame( + [ + { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "protein_mapping": "1.A:1.X", + "mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "source": "foldseek", + "metric": "pocket_qcov", + "similarity": 67, + } + ] + ) + base.to_parquet( + score_path, + index=False, + schema=schemas.PROTEIN_SIMILARITY_SCHEMA.with_metadata( + {b"plinder.ligand_3d": b"deferred"} + ), + ) + candidate_path = tmp_path / "scores/ligand_3d_candidate_shards/shard=ab.parquet" + candidate_path.parent.mkdir(parents=True) + candidate = { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 2 / 3, + } + pq.write_table( + pa.Table.from_pylist([candidate], schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA), + candidate_path, + ) + pair_path = tmp_path / "scores/ligand_3d_by_query/ab.parquet" + pair_path.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "shape": 0.8, + "color": 0.6, + "sucos_shape": 0.46, + } + ], + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + ), + pair_path, + ) + work = pd.DataFrame( + { + "query_entry": ["1abc"], + "query_ligand_asym_id": ["B"], + "target_entry": ["2def"], + "target_ligand_asym_id": ["Y"], + "estimated_work": [200], + "ligand_3d_batch_index": [0], + } + ) + work_path = tmp_path / LIGAND_3D_WORK_RELATIVE + work_path.parent.mkdir(exist_ok=True, parents=True) + work.to_parquet(work_path, index=False) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet( + tmp_path / SCORE_WORK_RELATIVE, index=False + ) + pair_batch_dir = tmp_path / "scores/ligand_3d_pairs" + pair_batch_dir.mkdir(parents=True) + copyfile(pair_path, pair_batch_dir / "0.parquet") + + tasks.merge_ligand_3d_scores( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace(minimum_threshold=0.3, minimum_thresholds={}), + force_update=False, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + merged_path = tmp_path / "scores/search_db=holo/ab.parquet" + merged = pd.read_parquet(merged_path).set_index("metric") + assert merged["similarity"].to_dict() == { + "shape": 80, + "pocket_qcov": 67, + "color": 60, + "sucos_shape": 46, + "sucos_shape_pocket_qcov": 31, + } + assert pd.read_parquet(score_path)["metric"].tolist() == ["pocket_qcov"] + + +def test_score_repair_patches_packed_shard_without_other_query_caches( + tmp_path: Path, +) -> None: + def candidate(query_entry: str, target_entry: str, pocket_qcov: float) -> dict: + return { + "query_system": f"{query_entry}__1", + "query_ligand_id": f"{query_entry}__1__1.L", + "query_entry": query_entry, + "query_ligand_asym_id": "L", + "target_system": f"{target_entry}__1", + "target_ligand_id": f"{target_entry}__1__1.X", + "target_entry": target_entry, + "target_ligand_asym_id": "X", + "protein_mapping": "1.A:1.B", + "protein_mapper": "foldseek", + "pocket_qcov": pocket_qcov, + } + + candidate_path = tmp_path / "scores/ligand_3d_candidate_shards/shard=ab.parquet" + candidate_path.parent.mkdir(parents=True) + candidates = [candidate("1abc", "2new", 0.75), candidate("9abc", "8keep", 0.6)] + pq.write_table( + pa.Table.from_pylist(candidates, schema=schemas.LIGAND_3D_CANDIDATE_SCHEMA), + candidate_path, + ) + pair_path = tmp_path / "scores/ligand_3d_by_query/ab.parquet" + pair_path.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_entry": row["query_entry"], + "query_ligand_asym_id": "L", + "target_entry": row["target_entry"], + "target_ligand_asym_id": "X", + "shape": 0.8, + "color": 0.6, + "sucos_shape": 0.5, + } + for row in candidates + ], + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + ), + pair_path, + ) + + def score(query_entry: str, metric: str, similarity: int) -> dict: + return { + "query_system": f"{query_entry}__1", + "query_ligand_id": f"{query_entry}__1__1.L", + "target_system": "2new__1", + "target_ligand_id": "2new__1__1.X", + "protein_mapping": "1.A:1.B", + "mapping": "1.A:1.B", + "protein_mapper": "foldseek", + "source": "foldseek", + "metric": metric, + "similarity": similarity, + } + + replacement = tmp_path / "dbs/subdbs/search_db=holo/1abc.parquet" + replacement.parent.mkdir(parents=True) + pd.DataFrame([score("1abc", "pocket_qcov", 88)]).to_parquet( + replacement, index=False, schema=schemas.PROTEIN_SIMILARITY_SCHEMA + ) + packed = tmp_path / "scores/search_db=holo/ab.parquet" + packed.parent.mkdir(parents=True) + pd.DataFrame( + [ + score("1abc", "pocket_qcov", 11), + score("1abc", "shape", 12), + score("9abc", "pocket_qcov", 55), + score("9abc", "color", 42), + score("9abc", "protein_fident_weighted_sum", 91), + ] + ).to_parquet(packed, index=False, schema=schemas.PROTEIN_SIMILARITY_SCHEMA) + work = tmp_path / "manifests/protein_scoring_work.parquet" + work.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "9abc"]}).to_parquet(work, index=False) + + tasks.merge_ligand_3d_scores( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace(minimum_threshold=0.3, minimum_thresholds={}), + force_update=True, + scratch_dir=tmp_path / "scratch", + threads=1, + reuse_cached_pairs=True, + replacement_query_ids={"1abc"}, + ) + + repaired = pd.read_parquet(packed) + preserved = repaired[repaired["query_system"].eq("9abc__1")] + assert dict(zip(preserved["metric"], preserved["similarity"])) == { + "pocket_qcov": 55, + "color": 42, + } + replacement_rows = repaired[repaired["query_system"].eq("1abc__1")] + replacement_scores = dict( + zip(replacement_rows["metric"], replacement_rows["similarity"]) + ) + assert replacement_scores["pocket_qcov"] == 88 + assert replacement_scores["shape"] == 80 + assert 11 not in replacement_rows["similarity"].tolist() + + +def test_merge_ligand_3d_scores_fails_when_query_shard_is_not_ready( + tmp_path, monkeypatch +) -> None: + score_work = tmp_path / "manifests" / "protein_scoring_work.parquet" + score_work.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(score_work, index=False) + monkeypatch.setattr( + tasks, + "_ligand_3d_query_shard_is_ready", + lambda **_kwargs: False, + ) + + with pytest.raises(RuntimeError, match="retry this merge task"): + tasks.merge_ligand_3d_scores( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace( + minimum_threshold=0.3, + minimum_thresholds={}, + ), + force_update=False, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + +def test_protein_scoring_finalizer_rejects_changed_chain_index(tmp_path) -> None: + from plinder.data.pipeline.score import ( + finalize_alignment_artifacts, + plan_protein_scoring, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + chain_path = index_dir / "entry_chains.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_receptor_type": ["protein"], + "chain_is_holo": [True], + } + ).to_parquet(chain_path, index=False) + plan_protein_scoring(tmp_path) + chain_path.write_bytes(chain_path.read_bytes() + b"changed") + + with pytest.raises(ValueError, match="entry chain index changed"): + finalize_alignment_artifacts(tmp_path) + + +def test_v3_source_roots_are_configurable() -> None: + from plinder.data.pipeline.config import get_config + + cfg = get_config( + config={ + "source": { + "pdb_nextgen_root": "/archives/nextgen", + "validation_root": "/archives/validation", + "discovery_threads": 3, + } + }, + cached=False, + ) + + assert cfg.source.pdb_nextgen_root == "/archives/nextgen" + assert cfg.source.validation_root == "/archives/validation" + assert cfg.source.discovery_threads == 3 + + +def test_make_dbs_uses_configured_source_files(tmp_path, monkeypatch) -> None: + cif_root = tmp_path / "nextgen" + cif_root.mkdir() + seqres_path = tmp_path / "pdb_seqres.txt.gz" + seqres_path.touch() + create_calls = [] + index_calls = [] + monkeypatch.setattr( + tasks.databases, + "create_db", + lambda source, output, kind, threads: create_calls.append( + ( + source, + output, + kind, + threads, + ) + ), + ) + monkeypatch.setattr( + tasks.databases, + "create_db_index", + lambda output, kind, tmp_dir, threads: index_calls.append( + ( + output, + kind, + tmp_dir, + threads, + ) + ), + ) + + tasks.make_dbs( + data_dir=tmp_path, + sub_databases=["holo"], + cpu=3, + cif_root=cif_root, + seqres_path=seqres_path, + ) + + assert create_calls == [ + (cif_root, tmp_path / "dbs/foldseek", "foldseek", 3), + (seqres_path, tmp_path / "dbs/mmseqs", "mmseqs", 3), + ] + assert index_calls == [ + ( + tmp_path / "dbs/foldseek", + "foldseek", + tmp_path / "scratch/databases/foldseek", + 3, + ), + ( + tmp_path / "dbs/mmseqs", + "mmseqs", + tmp_path / "scratch/databases/mmseqs", + 3, + ), + ] + + +def test_make_dbs_records_file_source_before_reusing_completed_output( + tmp_path, monkeypatch +) -> None: + cif_root = tmp_path / "nextgen" + cif_root.mkdir() + seqres_path = tmp_path / "pdb_seqres.txt.gz" + seqres_path.touch() + monkeypatch.setattr( + tasks.databases, + "created_database_is_complete", + lambda *_args: True, + ) + create_calls = [] + monkeypatch.setattr( + tasks.databases, + "create_db", + lambda source, output, kind, threads: create_calls.append( + (source, output, kind, threads) + ), + ) + + kwargs = dict( + data_dir=tmp_path, + sub_databases=["holo"], + cpu=2, + cif_root=cif_root, + seqres_path=seqres_path, + index=False, + ) + tasks.make_dbs(**kwargs) + tasks.make_dbs(**kwargs) + + assert create_calls == [ + (seqres_path, tmp_path / "dbs/mmseqs", "mmseqs", 2), + ] + + +def test_make_dbs_rebuilds_only_the_changed_file_input(tmp_path, monkeypatch) -> None: + cif_dir = tmp_path / "nextgen" + cif_dir.mkdir() + first_cif = cif_dir / "1abc.cif.gz" + second_cif = cif_dir / "2def.cif.gz" + first_cif.write_text("first") + second_cif.write_text("second") + cif_manifest = tmp_path / "foldseek-inputs.tsv" + cif_manifest.write_text(f"{first_cif}\n") + seqres_path = tmp_path / "pdb_seqres.txt.gz" + seqres_path.touch() + create_calls = [] + monkeypatch.setattr( + tasks.databases, + "created_database_is_complete", + lambda *_args: True, + ) + monkeypatch.setattr( + tasks.databases, + "create_db", + lambda source, output, kind, threads: create_calls.append( + ( + source, + output, + kind, + threads, + ) + ), + ) + + kwargs = { + "data_dir": tmp_path, + "sub_databases": ["holo"], + "cpu": 2, + "cif_root": cif_manifest, + "seqres_path": seqres_path, + "index": False, + } + tasks.make_dbs(**kwargs) + tasks.make_dbs(**kwargs) + first_cif.write_text("revised coordinates") + tasks.make_dbs(**kwargs) + cif_manifest.write_text(f"{first_cif}\n{second_cif}\n") + tasks.make_dbs(**kwargs) + + assert create_calls == [ + (cif_manifest, tmp_path / "dbs/foldseek", "foldseek", 2), + (seqres_path, tmp_path / "dbs/mmseqs", "mmseqs", 2), + (cif_manifest, tmp_path / "dbs/foldseek", "foldseek", 2), + (cif_manifest, tmp_path / "dbs/foldseek", "foldseek", 2), + ] + + +def test_make_dbs_hashes_direct_foldseek_coordinate_files( + tmp_path, monkeypatch +) -> None: + cif_path = tmp_path / "1abc.cif.gz" + cif_path.write_bytes(b"initial coordinates") + seqres_path = tmp_path / "pdb_seqres.txt.gz" + seqres_path.touch() + create_calls = [] + monkeypatch.setattr( + tasks.databases, + "created_database_is_complete", + lambda *_args: True, + ) + monkeypatch.setattr( + tasks.databases, + "create_db", + lambda source, output, kind, threads: create_calls.append( + (source, output, kind, threads) + ), + ) + + kwargs = { + "data_dir": tmp_path, + "sub_databases": ["holo"], + "cpu": 2, + "cif_root": cif_path, + "seqres_path": seqres_path, + "index": False, + } + tasks.make_dbs(**kwargs) + tasks.make_dbs(**kwargs) + cif_path.write_bytes(b"revised coordinates") + tasks.make_dbs(**kwargs) + + assert create_calls == [ + (cif_path, tmp_path / "dbs/foldseek", "foldseek", 2), + (seqres_path, tmp_path / "dbs/mmseqs", "mmseqs", 2), + (cif_path, tmp_path / "dbs/foldseek", "foldseek", 2), + ] + + +def test_get_scorer_uses_configured_search_limits(tmp_path) -> None: + from plinder.data.pipeline import utils + from plinder.data.pipeline.config import get_config + + cfg = get_config( + config={ + "foldseek": {"max_seqs": 12_345}, + "mmseqs": {"max_seqs": 6_789}, + "scorer": {"sub_databases": "holo"}, + }, + cached=False, + ) + scorer, _, batch_db_dir = utils.get_scorer( + data_dir=tmp_path, + pdb_ids=[], + scorer_cfg=cfg.scorer, + load_entries=False, + foldseek_cfg=cfg.foldseek, + mmseqs_cfg=cfg.mmseqs, + scratch_dir=tmp_path / "scratch", + ) + + assert scorer.get_config("holo", "foldseek").max_seqs == 12_345 + assert scorer.get_config("holo", "mmseqs").max_seqs == 6_789 + assert scorer.get_config("holo", "foldseek").min_seq_id == 0.2 + assert scorer.get_config("holo", "mmseqs").min_seq_id == 0.2 + assert scorer.get_config("apo", "foldseek").min_seq_id == 0.9 + assert scorer.get_config("pred", "mmseqs").min_seq_id == 0.9 + assert scorer.get_config("apo", "foldseek").coverage == 0.8 + assert scorer.get_config("pred", "mmseqs").coverage == 0.9 + assert batch_db_dir.parent == tmp_path / "scratch" + assert batch_db_dir.is_dir() + assert not (tmp_path / "dbs/subdbs/batch_dbs").exists() + + from plinder.data.pipeline.score import _scoring_config + + v3_scoring = _scoring_config(tmp_path, 10_000) + assert v3_scoring.foldseek.min_seq_id == 0.0 + assert v3_scoring.mmseqs.min_seq_id == 0.0 + apo_scoring = _scoring_config( + tmp_path, + 10_000, + sub_databases=["apo"], + ) + assert apo_scoring.scorer.sub_databases == ["apo"] + assert apo_scoring.scorer.minimum_thresholds == { + "protein_lddt_weighted_sum": pytest.approx(0.2) + } + + +def test_run_batch_searches_skips_completed_backend_queries( + tmp_path, monkeypatch +) -> None: + completed = tmp_path / "dbs/subdbs/holo_foldseek/aln/1abc.parquet" + completed.parent.mkdir(parents=True) + completed.touch() + calls = [] + + class FakeScorer: + def run_alignments(self, **kwargs): + calls.append(kwargs) + alignment_type = kwargs["alignment_types"][0] + output = tmp_path / f"dbs/subdbs/holo_{alignment_type}/aln" + output.mkdir(parents=True, exist_ok=True) + for pdb_id in kwargs["entry_ids"]: + (output / f"{pdb_id}.parquet").touch() + + def fake_get_scorer(*, pdb_ids, **_kwargs): + scratch = tmp_path / "scratch" / "-".join(pdb_ids) + scratch.mkdir(parents=True) + return FakeScorer(), pdb_ids, scratch + + monkeypatch.setattr(tasks.utils, "get_scorer", fake_get_scorer) + monkeypatch.setattr( + tasks.databases, + "database_identifiers", + lambda _path: pytest.fail("query eligibility must not use target IDs"), + ) + cfg = SimpleNamespace(sub_databases=["holo"]) + + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc", "2def"], + scorer_cfg=cfg, + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=SimpleNamespace(), + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["foldseek", "mmseqs"], + ) + + assert [call["entry_ids"] for call in calls] == [ + ["2def"], + ["1abc", "2def"], + ] + assert [call["alignment_types"] for call in calls] == [ + ["foldseek"], + ["mmseqs"], + ] + + +def test_run_batch_searches_uses_compact_linked_apo_query_chains( + tmp_path, monkeypatch +) -> None: + calls = [] + scorer_calls = [] + selected_query_chains = {"apo": {"R"}, "interface_apo": {"S"}} + selections = {} + for search_db in selected_query_chains: + selection = tmp_path / f"dbs/subdbs/{search_db}_mmseqs/selection.json" + selection.parent.mkdir(parents=True) + selection.write_text( + json.dumps( + { + "identifier_sha256": f"{search_db}-1", + "target_database": {"sha256": f"{search_db}-content-1"}, + } + ) + ) + selections[search_db] = selection + + class FakeScorer: + def run_alignments(self, **kwargs): + calls.append(kwargs) + output = tmp_path / f"dbs/subdbs/{kwargs['search_db']}_mmseqs/aln" + output.mkdir(parents=True, exist_ok=True) + for pdb_id in kwargs["entry_ids"]: + table = pa.table({}).replace_schema_metadata( + kwargs["output_metadata_by_entry"][pdb_id] + ) + pq.write_table(table, output / f"{pdb_id}.parquet") + + def fake_get_scorer(**kwargs): + scorer_calls.append(kwargs) + scratch = tmp_path / "scratch" / "batch" + scratch.mkdir(parents=True, exist_ok=True) + return FakeScorer(), kwargs["pdb_ids"], scratch + + monkeypatch.setattr( + tasks, + "_apo_query_auth_ids", + lambda _data_dir, _pdb_ids, *, search_db: { + "1abc": set(selected_query_chains[search_db]) + }, + ) + monkeypatch.setattr(tasks.utils, "get_scorer", fake_get_scorer) + mmseqs_cfg = SimpleNamespace( + evalue=0.01, + sensitivity=11.0, + max_seqs=10_000, + ) + + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc", "2def"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + + assert [call["load_entries"] for call in scorer_calls] == [False, False] + assert [call["pdb_ids"] for call in scorer_calls] == [["1abc"], ["1abc"]] + assert [call["search_db"] for call in calls] == ["apo", "interface_apo"] + assert [call["query_chain_auth_ids"] for call in calls] == [ + {"1abc": {"R"}}, + {"1abc": {"S"}}, + ] + + # An unchanged apo search is reused. + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + assert len(calls) == 2 + + # Moving the same selected target database does not invalidate searches. + selections["apo"].write_text( + json.dumps( + { + "identifier_sha256": "apo-1", + "target_database": {"sha256": "apo-content-1"}, + "source_lookup": { + "path": "/another/release/full.lookup", + "size": 123, + "mtime_ns": 456, + }, + } + ) + ) + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + assert len(calls) == 2 + + # A changed backend search setting invalidates both MMseqs result caches. + mmseqs_cfg.max_seqs = 20_000 + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + assert len(calls) == 4 + + # Changed target content invalidates the result even when IDs are unchanged. + selections["apo"].write_text( + json.dumps( + { + "identifier_sha256": "apo-1", + "target_database": {"sha256": "apo-content-2"}, + } + ) + ) + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + assert len(calls) == 5 + + # Expanding either side of the search invalidates the cached result. + selected_query_chains["apo"].add("T") + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + selections["apo"].write_text( + json.dumps( + { + "identifier_sha256": "apo-2", + "target_database": {"sha256": "apo-content-2"}, + } + ) + ) + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + assert len(calls) == 7 + + # Forced repair bypasses malformed cache metadata and replaces the output. + pq.write_table(pa.table({}), tmp_path / "dbs/subdbs/apo_mmseqs/aln/1abc.parquet") + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["apo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=mmseqs_cfg, + cpu=4, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + search_databases=["apo"], + force_update=True, + ) + assert len(calls) == 8 + + +def test_run_batch_searches_rejects_missing_eligible_output(tmp_path, monkeypatch): + class FakeScorer: + def run_alignments(self, **_kwargs): + return None + + scratch = tmp_path / "scratch" + scratch.mkdir() + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), ["1abc"], scratch), + ) + monkeypatch.setattr( + tasks.databases, + "database_identifiers", + lambda _path: {"1abc_A"}, + ) + + with pytest.raises(RuntimeError, match="no output.*1 query"): + tasks.run_batch_searches( + data_dir=tmp_path, + pdb_ids=["1abc"], + scorer_cfg=SimpleNamespace(sub_databases=["holo"]), + foldseek_cfg=SimpleNamespace(), + mmseqs_cfg=SimpleNamespace(), + cpu=1, + scratch_dir=tmp_path / "node-scratch", + alignment_types=["mmseqs"], + ) + + +@pytest.mark.parametrize("alignment_type", ["foldseek", "mmseqs"]) +def test_alignment_release_shard_preserves_typed_schema_when_all_hits_are_empty( + tmp_path, alignment_type +) -> None: + schema = schemas.mapped_alignment_schema(alignment_type=alignment_type) + source = tmp_path / "mapped" / "1abc.parquet" + source.parent.mkdir() + pq.write_table(pa.Table.from_pylist([], schema=schema), source) + target = tmp_path / f"shard-{alignment_type}.parquet" + + tasks._write_alignment_release_shard( + sources=[source], + target=target, + alignment_type=alignment_type, + temp_dir=tmp_path / "scratch" / alignment_type, + threads=1, + memory_limit="1GB", + ) + + assert pq.ParquetFile(target).metadata.num_rows == 0 + assert pq.read_schema(target).equals( + schemas.release_alignment_mapping_schema(alignment_type=alignment_type) + ) + + +def test_alignment_release_shard_unifies_empty_and_populated_list_types( + tmp_path, +) -> None: + columns = { + "query_entry": ["1abc"], + "target_entry": ["2def"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["B"], + "source": ["foldseek"], + "qstart": [1], + "tstart": [1], + "cigar": ["1M"], + "qcov": [1.0], + "tcov": [1.0], + "fident": [1.0], + "seqsim": [1.0], + "query_selected_residue_numbers": [[]], + "target_selected_residue_numbers": [[]], + "query_selected_residue_positions": [[]], + "target_selected_residue_positions": [[]], + "selected_residue_identity_bits": [b""], + "lddt": [1.0], + } + empty_lists = tmp_path / "mapped" / "1abc.parquet" + populated_lists = tmp_path / "mapped" / "2abc.parquet" + empty_lists.parent.mkdir() + pd.DataFrame(columns).to_parquet(empty_lists, index=False) + populated = dict(columns) + populated["query_entry"] = ["2abc"] + populated["query_selected_residue_numbers"] = [[1]] + populated["target_selected_residue_numbers"] = [[2]] + populated["query_selected_residue_positions"] = [[1]] + populated["target_selected_residue_positions"] = [[1]] + populated["selected_residue_identity_bits"] = [bytes([1])] + pd.DataFrame(populated).to_parquet(populated_lists, index=False) + target = tmp_path / "foldseek.parquet" + protein_scores = tmp_path / "protein_scores.parquet" + + tasks._write_alignment_release_shard( + sources=[empty_lists, populated_lists], + target=target, + alignment_type="foldseek", + temp_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + protein_scores_target=protein_scores, + ) + + from plinder.core.scores.mapping import decode_cigar_residue_positions + + result = decode_cigar_residue_positions( + pd.read_parquet(target), + chain_lookup=_write_selected_residue_lookup( + tmp_path, + [ + { + "entry_pdb_id": "1abc", + "chain_asym_id": "A", + "selected_residue_numbers": [], + "selected_residue_indices": [], + }, + { + "entry_pdb_id": "2abc", + "chain_asym_id": "A", + "selected_residue_numbers": [1], + "selected_residue_indices": [0], + }, + { + "entry_pdb_id": "2def", + "chain_asym_id": "B", + "selected_residue_numbers": [2], + "selected_residue_indices": [0], + }, + ], + ), + ) + assert result["query_entry"].tolist() == ["1abc", "2abc"] + assert list(result.loc[0, "query_selected_residue_positions"]) == [] + assert list(result.loc[1, "query_selected_residue_positions"]) == [1] + assert list(result.loc[1, "target_selected_residue_positions"]) == [1] + score_result = pd.read_parquet(protein_scores) + assert pq.read_schema(protein_scores).equals( + schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA + ) + assert score_result[["qcov", "tcov", "fident", "seqsim", "lddt"]].to_dict( + "records" + ) == [ + {"qcov": 100, "tcov": 100, "fident": 100, "seqsim": 100, "lddt": 100}, + {"qcov": 100, "tcov": 100, "fident": 100, "seqsim": 100, "lddt": 100}, + ] + + +def test_ligand_score_threshold_must_cover_requested_chemical_clusters() -> None: + from plinder.data.pipeline.config import get_config + + with pytest.raises(ValueError, match=r"clustering threshold \(30\)"): + get_config( + config={"ligand": {"minimum_similarity": 60}}, + cached=False, + ) + + +def test_derived_score_threshold_must_cover_requested_clusters() -> None: + from plinder.data.pipeline.config import get_config + + with pytest.raises(ValueError, match=r"clustering threshold \(30\)"): + get_config( + config={"scorer": {"minimum_threshold": 0.31}}, + cached=False, + ) + + +def test_collate_alignments_writes_query_addressable_shards(tmp_path): + columns = { + "query_entry": ["1abc", "2abd", "3xyz"], + "target_entry": ["9zzz", "8yyy", "7xxx"], + "query_chain_mapped": ["A", "B", "C"], + "target_chain_mapped": ["D", "E", "F"], + "source": ["foldseek"] * 3, + "qcov": [1.0, 0.9, 0.8], + "tcov": [1.0, 0.9, 0.8], + "fident": [1.0, 0.9, 0.8], + "seqsim": [1.0, 0.9, 0.8], + "qstart": [1, 1, 1], + "tstart": [1, 1, 1], + "cigar": ["1M", "1M", "1M"], + "query_selected_residue_numbers": [[1], [2], [3]], + "target_selected_residue_numbers": [[11], [12], [13]], + "query_selected_residue_positions": [[1], [1], [1]], + "target_selected_residue_positions": [[1], [1], [1]], + "selected_residue_identity_bits": [bytes([1])] * 3, + "lddt": [1.0, 0.9, 0.8], + } + mapped_dir = tmp_path / "dbs/subdbs/holo_foldseek/mapped_aln" + mapped_dir.mkdir(parents=True) + for index, pdb_id in enumerate(columns["query_entry"]): + pd.DataFrame( + {column: [values[index]] for column, values in columns.items()} + ).to_parquet(mapped_dir / f"{pdb_id}.parquet", index=False) + # An interrupted atomic install must not become a query or shard. + pd.DataFrame( + {column: [values[0]] for column, values in columns.items()} + ).to_parquet(mapped_dir / "4qp3.tmp.parquet", index=False) + assert tasks.scatter_collate_alignments(data_dir=tmp_path) == [["ab"], ["xy"]] + tasks.collate_alignments(data_dir=tmp_path, partition=["ab"]) + + shard = pd.read_parquet( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + assert shard["query_entry"].tolist() == ["1abc", "2abd"] + assert "3xyz" not in set(shard["query_entry"]) + assert set(shard.columns) == set( + schemas.release_alignment_mapping_schema( + alignment_type="foldseek", include_scores=False + ).names + ) + assert schemas.release_alignment_mapping_schema_is_current( + set(shard.columns), alignment_type="foldseek", include_scores=False + ) + assert not schemas.release_alignment_mapping_schema_is_current( + set(shard.columns), alignment_type="foldseek" + ) + assert shard["cigar"].tolist() == ["1M", "1M"] + assert "query_selected_residue_positions" not in shard + + +def test_empty_alignment_scatter_has_noop_branch(tmp_path): + assert tasks.scatter_collate_alignments(data_dir=tmp_path) == [[]] + tasks.collate_alignments(data_dir=tmp_path, partition=[]) + + +def test_mapping_scatter_requires_current_shard_manifest(tmp_path): + raw_dir = tmp_path / "dbs/subdbs/holo_foldseek/aln" + raw_dir.mkdir(parents=True) + pd.DataFrame({"query": ["1abc_A"]}).to_parquet( + raw_dir / "1abc.parquet", index=False + ) + + assert tasks.scatter_missing_alignment_mappings( + data_dir=tmp_path, batch_size=10 + ) == [["ab"]] + + current_columns = { + "query_entry": ["1abc"], + "target_entry": ["1abc"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["A"], + "source": ["foldseek"], + "qcov": [1.0], + "tcov": [1.0], + "fident": [1.0], + "seqsim": [1.0], + "query_start": [1], + "target_start": [1], + "cigar": ["1M"], + "selected_residue_identity_bits": [bytes([1])], + "lddt": [1.0], + } + release = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type="foldseek", + shard="ab", + ) + release.parent.mkdir(parents=True) + pd.DataFrame(current_columns).to_parquet(release, index=False) + _write_alignment_mapping_manifest(tmp_path, "ab") + assert tasks.scatter_missing_alignment_mappings( + data_dir=tmp_path, batch_size=10 + ) == [[]] + + +def test_missing_score_scatter_includes_mapped_apo_queries(tmp_path) -> None: + scorer_cfg = SimpleNamespace( + minimum_threshold=0.3, + minimum_thresholds={"protein_lddt_weighted_sum": 0.2}, + ) + raw = tmp_path / "dbs/subdbs/apo_foldseek/aln/1abc.parquet" + raw.parent.mkdir(parents=True) + pd.DataFrame({"query": ["1abc_A"]}).to_parquet(raw, index=False) + release = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="apo", + alignment_type="foldseek", + shard="ab", + ) + release.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [], + schema=schemas.release_alignment_mapping_schema(alignment_type="foldseek"), + ), + release, + ) + _write_alignment_mapping_manifest( + tmp_path, + "ab", + search_db="apo", + ) + + assert tasks.scatter_missing_scores( + data_dir=tmp_path, + batch_size=10, + scorer_cfg=scorer_cfg, + search_dbs=["apo"], + ) == [["1abc"]] + + score = tmp_path / "dbs/subdbs/search_db=apo/1abc.parquet" + score.parent.mkdir(parents=True) + score.touch() + assert tasks.scatter_missing_scores( + data_dir=tmp_path, + batch_size=10, + scorer_cfg=scorer_cfg, + search_dbs=["apo"], + ) == [["1abc"]] + + pq.write_table( + pa.Table.from_batches([], schema=schemas.PROTEIN_SIMILARITY_SCHEMA), + score, + ) + assert tasks.scatter_missing_scores( + data_dir=tmp_path, + batch_size=10, + scorer_cfg=scorer_cfg, + search_dbs=["apo"], + ) == [["1abc"]] + + current_schema = schemas.PROTEIN_SIMILARITY_SCHEMA.with_metadata( + { + b"plinder.ligand_3d": b"complete", + SCORE_THRESHOLDS_METADATA_KEY: score_thresholds_metadata( + scorer_cfg.minimum_threshold, + scorer_cfg.minimum_thresholds, + ), + SCORE_METRICS_METADATA_KEY: score_metrics_metadata( + { + "pocket_fident", + "protein_fident_weighted_sum", + "protein_fident_qcov_weighted_sum", + "protein_lddt_weighted_sum", + } + ), + } + ) + pq.write_table(pa.Table.from_batches([], schema=current_schema), score) + assert tasks.scatter_missing_scores( + data_dir=tmp_path, + batch_size=10, + scorer_cfg=scorer_cfg, + search_dbs=["apo"], + ) == [[]] + + +def test_replace_release_alignment_queries_keeps_unaffected_rows(tmp_path): + old = tmp_path / "release.parquet" + new = tmp_path / "new.parquet" + pd.DataFrame( + {"query_entry": ["1abc", "2abc", "3abc"], "target_entry": ["old"] * 3} + ).to_parquet(old, index=False) + pd.DataFrame({"query_entry": ["2abc"], "target_entry": ["new"]}).to_parquet( + new, index=False + ) + + tasks._replace_release_alignment_queries( + old=old, + new=new, + replacements={"2abc", "3abc"}, + scratch_dir=tmp_path / "scratch", + ) + + actual = pd.read_parquet(old).sort_values("query_entry").reset_index(drop=True) + expected = pd.DataFrame( + {"query_entry": ["1abc", "2abc"], "target_entry": ["old", "new"]} + ) + pd.testing.assert_frame_equal(actual, expected) + + +def test_replace_release_alignment_queries_only_changes_selected_targets(tmp_path): + old = tmp_path / "release.parquet" + new = tmp_path / "new.parquet" + pd.DataFrame( + { + "query_entry": ["1abc", "1abc", "2abc"], + "target_entry": ["3abc", "4abc", "3abc"], + "score": [1, 2, 3], + } + ).to_parquet(old, index=False) + pd.DataFrame( + {"query_entry": ["1abc"], "target_entry": ["3abc"], "score": [9.0]} + ).to_parquet(new, index=False) + + tasks._replace_release_alignment_queries( + old=old, + new=new, + replacements={"1abc"}, + replacement_target_ids={"3abc"}, + scratch_dir=tmp_path / "scratch", + ) + + actual = pd.read_parquet(old).sort_values( + ["query_entry", "target_entry"], ignore_index=True + ) + expected = pd.DataFrame( + { + "query_entry": ["1abc", "1abc", "2abc"], + "target_entry": ["3abc", "4abc", "3abc"], + "score": [9, 2, 3], + } + ) + pd.testing.assert_frame_equal(actual, expected) + + +@pytest.mark.parametrize("search_db", ["holo", "apo"]) +def test_map_batch_alignments_publishes_atomic_shard(tmp_path, monkeypatch, search_db): + raw_dir = tmp_path / f"dbs/subdbs/{search_db}_foldseek/aln" + raw_dir.mkdir(parents=True) + pd.DataFrame({"query": ["1abc_A"], "target_pdb_id": ["1abc"]}).to_parquet( + raw_dir / "1abc.parquet", index=False + ) + _write_alignment_chain_lookup(tmp_path) + calls = [] + identity = [1.0] + + class FakeScorer: + entries = {} + + def map_alignment_files(self, *_args, **kwargs): + calls.append(kwargs) + output = ( + kwargs["mapped_db_dir"] + / f"{search_db}_foldseek/mapped_aln/1abc.parquet" + ) + output.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"], + "target_entry": ["1abc"], + "query_chain_mapped": ["A"], + "target_chain_mapped": ["A"], + "source": ["foldseek"], + "qcov": [1.0], + "tcov": [1.0], + "fident": identity, + "seqsim": [1.0], + "qstart": [1], + "tstart": [1], + "cigar": ["1M"], + "query_selected_residue_numbers": [[10]], + "target_selected_residue_numbers": [[10]], + "query_selected_residue_positions": [[1]], + "target_selected_residue_positions": [[1]], + "selected_residue_identity_bits": [bytes([1])], + "lddt": [1.0], + } + ).to_parquet(output, index=False) + return [output] + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), ["1abc"], tmp_path / "unused"), + ) + scratch = tmp_path / "scratch" + tasks.map_batch_alignments( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace( + sub_databases=[search_db], + ), + force_update=False, + scratch_dir=scratch, + search_db=search_db, + ) + + release = tasks._alignment_release_path( + data_dir=tmp_path, + search_db=search_db, + alignment_type="foldseek", + shard="ab", + ) + assert pd.read_parquet(release)["query_entry"].tolist() == ["1abc"] + cigar = tasks._alignment_release_path( + data_dir=tmp_path, + search_db=search_db, + alignment_type="foldseek", + shard="ab", + ) + row = pd.read_parquet(cigar).iloc[0].to_dict() + assert row["cigar"] == "1M" + assert row["selected_residue_identity_bits"] == b"\x01" + if search_db == "holo": + score_path = tasks._protein_similarity_score_path( + data_dir=tmp_path, alignment_type="foldseek", shard="ab" + ) + assert pd.read_parquet(score_path)["fident"].tolist() == [100] + else: + assert row["fident"] == 1.0 + assert tasks.alignment_mapping_shard_is_current( + data_dir=tmp_path, + search_db=search_db, + shard="ab", + ) + assert not (tmp_path / f"dbs/subdbs/{search_db}_foldseek/mapped_aln").exists() + assert not any(scratch.iterdir()) + + tasks.map_batch_alignments( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace( + sub_databases=[search_db], + ), + force_update=False, + scratch_dir=scratch, + search_db=search_db, + ) + assert len(calls) == 1 + + identity[0] = 0.5 + tasks.map_batch_alignments( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace(sub_databases=[search_db]), + force_update=True, + scratch_dir=scratch, + search_db=search_db, + replacement_query_ids={"1abc"}, + ) + if search_db == "holo": + assert pd.read_parquet(score_path)["fident"].tolist() == [50] + else: + assert pd.read_parquet(cigar)["fident"].tolist() == [0.5] + (raw_dir / "1abc.parquet").unlink() + assert not tasks.alignment_mapping_shard_is_current( + data_dir=tmp_path, search_db=search_db, shard="ab" + ) + assert tasks.alignment_mapping_shard_is_current( + data_dir=tmp_path, + search_db=search_db, + shard="ab", + require_raw_inputs=False, + ) + + +def test_map_batch_alignments_records_and_skips_oversized_queries( + tmp_path, monkeypatch +) -> None: + raw_dir = tmp_path / "dbs/subdbs/holo_foldseek/aln" + raw_dir.mkdir(parents=True) + pd.DataFrame( + { + "query": ["1abc_A", "1abc_A"], + "target_pdb_id": ["1abc", "1abc"], + } + ).to_parquet(raw_dir / "1abc.parquet", index=False) + _write_alignment_chain_lookup(tmp_path) + + class FakeScorer: + entries = {} + + def map_alignment_files(self, *_args, **_kwargs): + raise AssertionError("oversized query must not be mapped") + + monkeypatch.setattr( + tasks.utils, + "get_scorer", + lambda **_kwargs: (FakeScorer(), [], tmp_path / "unused"), + ) + + tasks.map_batch_alignments( + data_dir=tmp_path, + shards=["ab"], + scorer_cfg=SimpleNamespace( + sub_databases=["holo"], max_alignment_rows_per_query=1 + ), + force_update=True, + scratch_dir=tmp_path / "scratch", + ) + + manifest = json.loads( + tasks._alignment_mapping_manifest_path( + data_dir=tmp_path, shard="ab" + ).read_text() + ) + assert manifest["skipped_queries"] == { + "1abc": { + "reason": "raw_alignment_row_budget_exceeded", + "maximum_rows": 1, + "total_rows": 2, + "rows_by_alignment_type": {"foldseek": 2}, + } + } + release = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type="foldseek", + shard="ab", + ) + assert pd.read_parquet(release).empty + assert tasks.alignment_mapping_shard_is_current(data_dir=tmp_path, shard="ab") + + +def test_alignment_chain_lookup_compacts_mapping_inputs(tmp_path) -> None: + from plinder.core.scores.entries import load_alignment_entry_views + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc"], + "system_id": [ + "1abc__1__1.A__1.L", + "1abc__1__1.A__1.M", + ], + "system_type": ["holo", "holo"], + "ligand_id": ["1abc__1__1.L", "1abc__1__1.M"], + "ligand_asym_id": ["L", "M"], + "ligand_is_proper": [True, False], + "ligand_is_shape_comparable": [True, False], + "ligand_protein_chains_asym_id": [["1.A"], ["1.A"]], + "ligand_neighboring_residues": [ + ["1.A_10_9_10", "1.A_11_10_11"], + ["1.A_99_98_99"], + ], + "ligand_interacting_residues": [ + ["1.A_10_9_10", "1.A_11_10_11"], + ["1.A_99_98_99"], + ], + "ligand_interactions": [["1.A_contact"], []], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "1abc"], + "chain_asym_id": ["A", "B", "C"], + "chain_auth_id": ["X", "Y", "Z"], + "chain_receptor_type": ["protein", "dna", "protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A--1.C", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.C", + "interface_chain_1_residue_numbers": [11, 12], + "interface_chain_1_residue_indices": [10, 11], + "interface_chain_2_residue_numbers": [20, 21], + "interface_chain_2_residue_indices": [19, 20], + "interface_num_contact_residue_pairs": 3, + } + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index / "interface_annotation_table.parquet", + ) + + lookup = tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + frame = pd.read_parquet(lookup) + assert frame["chain_asym_id"].tolist() == ["A", "C"] + assert frame.loc[0, "selected_residue_numbers"].tolist() == [10, 11, 12] + assert frame.loc[0, "selected_residue_indices"].tolist() == [9, 10, 11] + assert frame.loc[1, "selected_residue_numbers"].tolist() == [20, 21] + assert frame.loc[1, "selected_residue_indices"].tolist() == [19, 20] + assert tasks._completed_alignment_chain_lookup(tmp_path) is not None + manifest = tmp_path / tasks.ALIGNMENT_CHAIN_LOOKUP_MANIFEST_RELATIVE + assert manifest.is_file() + views = load_alignment_entry_views(lookup_path=lookup, pdb_ids=["1abc"]) + assert views["1abc"].author_to_asym == {"X": "A", "Z": "C"} + assert views["1abc"].selected_index_to_number_per_chain == { + "A": {9: 10, 10: 11, 11: 12}, + "C": {19: 20, 20: 21}, + } + + interface_path = index / "interface_annotation_table.parquet" + interface_table = pq.read_table(interface_path) + contact_count_index = interface_table.schema.get_field_index( + "interface_num_contact_residue_pairs" + ) + interface_table = interface_table.set_column( + contact_count_index, + "interface_num_contact_residue_pairs", + pa.array([4], type=pa.int64()), + ) + pq.write_table( + interface_table, + interface_path, + ) + assert tasks._completed_alignment_chain_lookup(tmp_path) is None + tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch-refresh", + threads=1, + force_update=True, + ) + + annotation = index / "annotation_table.parquet" + annotation_frame = pd.read_parquet(annotation) + annotation_frame.loc[0, "ligand_is_proper"] = False + annotation_frame.to_parquet(annotation, index=False) + assert tasks._completed_alignment_chain_lookup(tmp_path) is None + + +@pytest.mark.parametrize("change", ["system_rows", "chain_annotations"]) +def test_alignment_chain_lookup_keeps_identity_when_metadata_changes( + tmp_path: Path, + change: str, +) -> None: + index = tmp_path / "index" + index.mkdir() + annotation = index / "annotation_table.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "system_id": ["1abc__1__1.A__1.B"], + "system_type": ["holo"], + "ligand_id": ["1abc__1__1.B"], + "ligand_asym_id": ["B"], + "ligand_is_proper": [True], + "ligand_is_shape_comparable": [True], + "ligand_protein_chains_asym_id": [["1.A"]], + "ligand_neighboring_residues": [["1.A_10_9_10"]], + "ligand_interacting_residues": [["1.A_10_9_10"]], + "ligand_interactions": [["1.A_contact"]], + } + ).to_parquet(annotation, index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["X"], + "chain_receptor_type": ["protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + _write_empty_interface_index(index) + lookup = tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch-1", + threads=1, + ) + original_stat = lookup.stat() + if change == "system_rows": + frame = pd.read_parquet(annotation) + frame["system_id"] = "1abc__2__1.A__1.B" + frame.to_parquet(annotation, index=False) + else: + chain_path = index / "entry_chains.parquet" + frame = pd.read_parquet(chain_path) + frame["chain_sequence_noncanonical"] = "(MSE)AA" + frame["chain_modified_residues"] = [["1:MSE:A:1"]] + frame.to_parquet(chain_path, index=False) + + tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch-2", + threads=1, + force_update=change == "system_rows", + ) + + refreshed_stat = lookup.stat() + assert (refreshed_stat.st_size, refreshed_stat.st_mtime_ns) == ( + original_stat.st_size, + original_stat.st_mtime_ns, + ) + assert tasks._completed_alignment_chain_lookup(tmp_path) is not None + + +def test_alignment_chain_lookup_replaces_an_unexpected_schema(tmp_path: Path) -> None: + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "system_id": ["1abc__1__1.A__1.B"], + "system_type": ["holo"], + "ligand_id": ["1abc__1__1.B"], + "ligand_asym_id": ["B"], + "ligand_is_proper": [True], + "ligand_is_shape_comparable": [True], + "ligand_protein_chains_asym_id": [["1.A"]], + "ligand_neighboring_residues": [["1.A_10_9_10"]], + "ligand_interacting_residues": [["1.A_10_9_10"]], + "ligand_interactions": [["1.A_contact"]], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["X"], + "chain_receptor_type": ["protein"], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + _write_empty_interface_index(index) + lookup = tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch-1", + threads=1, + ) + unexpected = pd.read_parquet(lookup) + unexpected["extra"] = "unexpected" + unexpected.to_parquet(lookup, index=False) + + tasks.make_alignment_chain_lookup( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch-2", + threads=1, + force_update=True, + ) + + assert pq.read_schema(lookup).names == [ + "entry_pdb_id", + "chain_asym_id", + "chain_auth_id", + "selected_residue_numbers", + "selected_residue_indices", + ] + assert tasks._completed_alignment_chain_lookup(tmp_path) is not None + + +def test_finalize_index_preserves_current_alignment_lookup( + tmp_path, monkeypatch +) -> None: + _write_alignment_chain_lookup(tmp_path) + annotation = tmp_path / "index" / "annotation_table.parquet" + interface = tmp_path / "index" / "interface_annotation_table.parquet" + + def enrich_index( + *, + data_dir: Path, + weekly_ligand_clusters: Path | None, + weekly_interface_clusters: Path | None, + ) -> None: + assert weekly_ligand_clusters is None + assert weekly_interface_clusters is None + frame = pd.read_parquet(data_dir / "index" / "annotation_table.parquet") + frame["example_cluster"] = "c0" + frame.to_parquet(data_dir / "index" / "annotation_table.parquet", index=False) + interface_frame = pd.read_parquet( + data_dir / "index" / "interface_annotation_table.parquet" + ) + interface_frame["example_interface_cluster"] = "c0" + interface_frame.to_parquet( + data_dir / "index" / "interface_annotation_table.parquet", index=False + ) + + monkeypatch.setattr(tasks.utils, "finalize_index", enrich_index) + tasks.finalize_index(data_dir=tmp_path) + + assert "example_cluster" in pd.read_parquet(annotation).columns + assert "example_interface_cluster" in pd.read_parquet(interface).columns + assert tasks._completed_alignment_chain_lookup(tmp_path) is not None + + +def test_interface_cluster_columns_are_written_to_sidecar(tmp_path, monkeypatch): + from plinder.data.pipeline import utils + + interfaces = pd.DataFrame( + { + "system_id": ["1abc__1__1.A--1.B", "2def__1__1.X--1.Y"], + "entry_pdb_id": ["1abc", "2def"], + } + ) + index_dir = tmp_path / "index" + index_dir.mkdir() + representative = interfaces.loc[0, "system_id"] + side_nodes = [f"{representative}::side={side}" for side in (1, 2)] + pd.DataFrame({"representative_system_id": [representative]}).to_parquet( + index_dir / "interface_representatives.parquet", index=False + ) + pd.DataFrame({"half_interface_id": side_nodes}).to_parquet( + index_dir / "interface_half_representatives.parquet", index=False + ) + pd.DataFrame( + { + "system_id": interfaces["system_id"], + "representative_system_id": [representative, representative], + "side_1_half_interface_id": [side_nodes[0], side_nodes[0]], + "side_2_half_interface_id": [side_nodes[1], side_nodes[1]], + } + ).to_parquet(index_dir / "interface_membership.parquet", index=False) + artifact_rows = pd.DataFrame( + { + "system_id": [representative], + "label": ["c0"], + "metric": ["interface_qcov"], + "directed": [True], + "threshold": [50], + } + ) + cover = ( + tmp_path + / "interface_sampling/directed_set_cover" + / "metric=interface_qcov/threshold=50.parquet" + ) + cover.parent.mkdir(parents=True) + artifact_rows.assign( + centroid_system_id=[representative], + similarity_to_centroid=100.0, + ).to_parquet(cover, index=False) + side_cover = ( + tmp_path + / "interface_sampling/directed_set_cover" + / "metric=interface_side_qcov/threshold=50.parquet" + ) + side_cover.parent.mkdir(parents=True) + pd.DataFrame( + { + "system_id": side_nodes, + "label": ["c0", "c2"], + "metric": ["interface_side_qcov"] * 2, + "directed": [True] * 2, + "threshold": [50] * 2, + "centroid_system_id": side_nodes, + "similarity_to_centroid": [100.0] * 2, + } + ).to_parquet(side_cover, index=False) + for metric, nodes, labels in ( + ("interface_qcov", [representative], ["r0"]), + ("interface_side_qcov", side_nodes, ["r1", "r1"]), + ): + component_file = ( + tmp_path + / "interface_clusters/reductions" + / f"metric={metric}/labels/directed=false/threshold=50.parquet" + ) + component_file.parent.mkdir(parents=True) + pd.DataFrame({"system_id": nodes, "label": labels}).to_parquet( + component_file, index=False + ) + + result = utils.build_interface_cluster_table(index=interfaces, data_dir=tmp_path) + + assert result["interface_qcov__50__directed_set_cover"].tolist() == [ + "c0", + "c0", + ] + assert result["interface_side_qcov__50__chain_1_directed_set_cover"].tolist() == [ + "c0", + "c0", + ] + assert result["interface_side_qcov__50__chain_2_directed_set_cover"].tolist() == [ + "c2", + "c2", + ] + assert result["interface_side_qcov__50__chain_1_reciprocal_component"].tolist() == [ + "r1", + "r1", + ] + assert result["interface_side_qcov__50__chain_2_reciprocal_component"].tolist() == [ + "r1", + "r1", + ] + + pd.DataFrame( + {"system_id": ["ligand-system"], "ligand_id": ["ligand-1"]} + ).to_parquet( + index_dir / "annotation_table.parquet", + index=False, + ) + interfaces.to_parquet( + index_dir / "interface_annotation_table.parquet", + index=False, + ) + monkeypatch.setattr( + utils, + "add_ligand_3d_score_ability_column", + lambda *, index, data_dir: index, + ) + monkeypatch.setattr( + utils, + "add_ligand_similarity_columns", + lambda *, index, data_dir: index, + ) + monkeypatch.setattr( + utils, + "build_ligand_cluster_table", + lambda *, index, data_dir: index, + ) + + utils.finalize_index(data_dir=tmp_path) + + finalized_interfaces = pd.read_parquet( + index_dir / "interface_annotation_table.parquet" + ) + finalized_clusters = pd.read_parquet(index_dir / "interface_clusters.parquet") + assert "interface_qcov__50__directed_set_cover" not in finalized_interfaces + assert finalized_clusters["interface_qcov__50__directed_set_cover"].tolist() == [ + "c0", + "c0", + ] + + original_replace = Path.replace + + def fail_interface_install(source: Path, target: Path) -> Path: + if source.name == "interface_annotation_table.tmp.parquet": + raise OSError("simulated interface-index install failure") + return original_replace(source, target) + + monkeypatch.setattr(Path, "replace", fail_interface_install) + with pytest.raises(OSError, match="simulated interface-index install failure"): + utils.finalize_index(data_dir=tmp_path) + assert not (index_dir / "annotation_table.parquet").exists() + + +def test_nonempty_interface_annotation_requires_cluster_artifacts(tmp_path): + from plinder.data.pipeline.utils import build_interface_cluster_table + + with pytest.raises(FileNotFoundError, match="no published interface clusters"): + build_interface_cluster_table( + index=pd.DataFrame({"system_id": ["1abc__1__1.A--1.B"]}), + data_dir=tmp_path, + ) + + +def test_component_reduction_scatter_reads_each_physical_source_once( + tmp_path, monkeypatch +): + score_a = tmp_path / "scores-a.parquet" + score_b = tmp_path / "scores-b.parquet" + ligand = tmp_path / "ligands.parquet" + + def sources(*, data_dir, metric, entity_type="ligand"): + del data_dir + assert entity_type == "ligand" + if metric == "tanimoto_similarity_ecfp4_1024": + return [ligand] + return [score_a, score_b] + + monkeypatch.setattr(tasks.clusters, "component_score_sources", sources) + + assert tasks.scatter_component_reduction_sources( + data_dir=tmp_path, + metrics=[ + "protein_lddt_max", + "sucos_shape_pocket_qcov", + "tanimoto_similarity_ecfp4_1024", + ], + batch_size=2, + ) == [[str(ligand), str(score_a)], [str(score_b)]] + + +def test_score_partition_collation_stages_atomically_from_scratch(tmp_path): + source = tmp_path / "dbs" / "subdbs" / "search_db=holo" + source.mkdir(parents=True) + pd.DataFrame({"query_system": ["a"], "similarity": [30]}).to_parquet( + source / "abc1.parquet", index=False + ) + pd.DataFrame({"query_system": ["b"], "similarity": [50]}).to_parquet( + source / "def1.parquet", index=False + ) + + tasks.collate_partitions( + data_dir=tmp_path, + partition=["1"], + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + output = pd.read_parquet(tmp_path / "scores" / "search_db=holo" / "1.parquet") + assert output.sort_values("query_system").to_dict("records") == [ + {"query_system": "a", "similarity": 30, "search_db": "holo"}, + {"query_system": "b", "similarity": 50, "search_db": "holo"}, + ] + assert not (tmp_path / "scores" / "search_db=holo" / "1.parquet.tmp").exists() + + +def test_component_reduction_task_copies_generic_source_once(tmp_path, monkeypatch): + source = ( + tmp_path + / "ligand_clusters/symmetric_edges" + / "metric=sucos_shape_pocket_qcov" + / "bucket=000.parquet" + ) + source.parent.mkdir(parents=True) + source.write_bytes(b"scores") + scratch = tmp_path / "scratch" + calls = [] + + monkeypatch.setattr( + tasks.clusters, + "component_node_universe", + lambda **kwargs: (["l1", "l2"], {"s1", "s2"}), + ) + monkeypatch.setattr( + tasks.clusters, + "score_component_reduction_is_complete", + lambda **kwargs: False, + ) + monkeypatch.setattr( + tasks.clusters, + "directed_cover_component_reduction_is_complete", + lambda **kwargs: False, + ) + + def record_reciprocal_reduction(**kwargs): + assert kwargs["read_path"].read_bytes() == b"scores" + calls.append(("reciprocal", kwargs["metric"])) + return {"outputs": []} + + monkeypatch.setattr( + tasks.clusters, + "make_score_component_reduction", + record_reciprocal_reduction, + ) + + def record_cover_reduction(**kwargs): + assert kwargs["read_path"].read_bytes() == b"scores" + calls.append(("directed_cover", kwargs["metric"])) + return {"outputs": []} + + monkeypatch.setattr( + tasks.clusters, + "make_directed_cover_component_reduction", + record_cover_reduction, + ) + + tasks.make_component_reductions( + data_dir=tmp_path, + source_paths=[str(source)], + metrics=["protein_lddt_max", "sucos_shape_pocket_qcov"], + thresholds=[30, 50, 70, 90, 100], + scratch_dir=scratch, + force_update=False, + ) + + assert calls == [ + ("reciprocal", "sucos_shape_pocket_qcov"), + ("directed_cover", "sucos_shape_pocket_qcov"), + ] + assert list(scratch.iterdir()) == [] + + +def test_component_reduction_metric_workers_must_be_positive(tmp_path): + with pytest.raises(ValueError, match="metric workers must be positive"): + tasks.make_component_reductions( + data_dir=tmp_path, + source_paths=["unused.parquet"], + metrics=["pocket_qcov"], + thresholds=[30], + scratch_dir=tmp_path / "scratch", + force_update=False, + metric_workers=0, + ) + + +def test_clustering_plan_counts_set_covers_per_chemical_metric(tmp_path, monkeypatch): + from plinder.core.scores.metrics import CHEMICAL_CLUSTER_METRICS + from plinder.data.pipeline.score import plan_clustering + + monkeypatch.setattr( + "plinder.data.pipeline.score.clusters.prepare_component_node_universe", + lambda data_dir, **kwargs: {"status": "complete"}, + ) + monkeypatch.setattr( + "plinder.data.pipeline.score.clusters.prepare_symmetric_edge_plan", + lambda **kwargs: {"batches": [{}], "plan_hash": "test-plan"}, + ) + universe_manifest = ( + tmp_path / "ligand_clusters" / "reductions" / "node_universe.json" + ) + universe_manifest.parent.mkdir(parents=True) + universe_manifest.write_text(json.dumps({"universe_hash": "test-universe"})) + + plan = plan_clustering( + tmp_path, + metrics=["pocket_qcov", *CHEMICAL_CLUSTER_METRICS], + thresholds=[30, 100], + source_batch_size=2, + cover_batch_size=3, + symmetric_bucket_count=4, + ) + + # ECFP4 and MHFP6 each get one reciprocal set cover per threshold, while the + # single score metric gets one shared directed-cover task. + assert len(CHEMICAL_CLUSTER_METRICS) == 2 + assert plan["set_cover_task_count"] == 4 + assert plan["set_cover_batch_count"] == 2 + assert plan["directed_cover_task_count"] == 1 + + +def test_clustering_plan_matches_slurm_array_bounds(tmp_path, monkeypatch): + from plinder.data.pipeline.score import ( + _cluster_parameters, + _cover_batch, + _directed_cover_batch, + plan_clustering, + ) + + monkeypatch.setattr( + "plinder.data.pipeline.score.clusters.prepare_component_node_universe", + lambda data_dir, **kwargs: {"status": "complete"}, + ) + monkeypatch.setattr( + "plinder.data.pipeline.score.clusters.prepare_symmetric_edge_plan", + lambda **kwargs: {"batches": [{}, {}, {}], "plan_hash": "test-plan"}, + ) + universe_manifest = ( + tmp_path / "ligand_clusters" / "reductions" / "node_universe.json" + ) + universe_manifest.parent.mkdir(parents=True) + universe_manifest.write_text(json.dumps({"universe_hash": "test-universe"})) + + plan = plan_clustering( + tmp_path, + metrics=["pocket_qcov", "tanimoto_similarity_ecfp4_1024"], + thresholds=[30, 100], + source_batch_size=2, + cover_batch_size=3, + symmetric_bucket_count=4, + ) + + assert plan["symmetric_fragment_batch_count"] == 3 + assert plan["symmetric_edge_shard_count"] == 8 + assert plan["component_reduction_batch_count"] == 8 + assert plan["set_cover_task_count"] == 2 + assert plan["set_cover_batch_count"] == 1 + assert plan["directed_cover_batch_count"] == 1 + assert _cover_batch( + metrics=["tanimoto_similarity_ecfp4_1024"], + thresholds=plan["thresholds"], + batch_index=0, + batch_size=3, + ) == [ + ("tanimoto_similarity_ecfp4_1024", 100), + ("tanimoto_similarity_ecfp4_1024", 30), + ] + assert _directed_cover_batch( + metrics=["pocket_qcov"], + thresholds=plan["thresholds"], + batch_index=0, + batch_size=3, + ) == [("pocket_qcov", 100), ("pocket_qcov", 30)] + assert _cluster_parameters( + metrics=None, + thresholds=None, + entity_type="interface", + ) == ( + ["interface_qcov", "interface_side_qcov"], + [100, 90, 70, 50, 30], + ) + + +def test_interface_cluster_plan_enforces_collated_ingest_threshold(tmp_path): + from plinder.data.pipeline.score import plan_clustering + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "system_id": ["1abc__1__1.A--1.B"], + "interface_chain_1_residue_numbers": [[1, 2, 3, 4, 5, 6]], + "interface_chain_2_residue_numbers": [[1, 2, 3, 4, 5, 6, 7]], + } + ).to_parquet(index / "interface_annotation_table.parquet", index=False) + (index / "collation.json").write_text( + json.dumps({"status": "complete", "interface_min_residues": 7}) + ) + + with pytest.raises(ValueError, match="below the frozen minimum of 7"): + plan_clustering(tmp_path, entity_type="interface") + + +def test_ligand_similarity_export_retains_complete_factor_scores(tmp_path): + from plinder.data.pipeline.score import ( + MANIFEST_RELATIVE, + PLAN_RELATIVE, + SCORE_WORK_RELATIVE, + _source_signature, + export_ligand_similarity_scores_batch, + finalize_ligand_similarity_scores, + ) + + manifest = tmp_path / MANIFEST_RELATIVE + manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"], "shard": ["ab", "de"]}).to_parquet( + manifest, index=False + ) + score_work = tmp_path / SCORE_WORK_RELATIVE + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(score_work, index=False) + (tmp_path / PLAN_RELATIVE).write_text( + json.dumps({"manifest": _source_signature(manifest)}) + ) + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi", "4jkl"], + "system_id": [ + "1abc_system", + "2def_system", + "3ghi_system", + "4jkl_system", + ], + "ligand_id": [ + "1abc__1__1.B", + "2def__1__1.Y", + "3ghi__1__1.Z", + "4jkl__1__1.W", + ], + "system_type": ["holo"] * 4, + "ligand_is_proper": [True, True, True, False], + "ligand_is_shape_comparable": [True, True, False, True], + } + ).to_parquet(index / "annotation_table.parquet", index=False) + + rows = [ + ("ab", "1abc", "B", "2def", "Y", 20, 15, 12, 0.5), + ("de", "2def", "Y", "1abc", "B", 80, 70, 60, 0.5), + ] + for ( + shard, + query, + query_asym, + target, + target_asym, + qcov, + fident_qcov, + pli_qcov, + sucos, + ) in rows: + pair_score = { + "query_system": f"{query}_system", + "query_ligand_id": f"{query}__1__1.{query_asym}", + "query_entry": query, + "query_ligand_asym_id": query_asym, + "target_system": f"{target}_system", + "target_ligand_id": f"{target}__1__1.{target_asym}", + "target_entry": target, + "target_ligand_asym_id": target_asym, + "pocket_qcov": qcov, + "pocket_fident_qcov": fident_qcov, + "pli_qcov": pli_qcov, + } + pair_score_path = ( + tmp_path / "scores" / "ligand_pair_score_shards" / f"shard={shard}.parquet" + ) + pair_score_path.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist([pair_score], schema=schemas.LIGAND_PAIR_SCORE_SCHEMA), + pair_score_path, + ) + pair_path = tmp_path / "scores" / "ligand_3d_by_query" / f"{shard}.parquet" + pair_path.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_entry": query, + "query_ligand_asym_id": query_asym, + "target_entry": target, + "target_ligand_asym_id": target_asym, + "shape": 0.6, + "color": 0.4, + "sucos_shape": sucos, + } + ], + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + ), + pair_path, + ) + + shard_dir = tmp_path / "release-shards" + for batch_index in range(2): + export_ligand_similarity_scores_batch( + tmp_path, + output_dir=shard_dir, + batch_index=batch_index, + batch_size=1, + scratch_dir=tmp_path / "scratch" / str(batch_index), + threads=1, + memory_limit="1GB", + ) + output = tmp_path / "exports" / "ligand_similarity_scores.parquet" + report = finalize_ligand_similarity_scores( + tmp_path, + source_dir=shard_dir, + output=output, + scratch_dir=tmp_path / "finalize-scratch", + threads=1, + memory_limit="1GB", + ) + + exported = pd.read_parquet(output) + assert sorted(exported["pocket_qcov"].tolist()) == [20, 80, 100, 100, 100] + assert sorted(exported["pocket_fident_qcov"].tolist()) == [ + 15, + 70, + 100, + 100, + 100, + ] + assert sorted(exported["pli_qcov"].tolist()) == [12, 60, 100, 100, 100] + self_rows = exported[ + exported["query_system"].eq(exported["target_system"]) + & exported["query_ligand_id"].eq(exported["target_ligand_id"]) + ] + assert sorted(self_rows["query_ligand_id"].tolist()) == [ + "1abc__1__1.B", + "2def__1__1.Y", + "3ghi__1__1.Z", + ] + non_3d_self = self_rows[self_rows["query_ligand_id"].eq("3ghi__1__1.Z")] + assert non_3d_self["sucos_shape"].isna().all() + assert non_3d_self[["shape", "color"]].isna().all().all() + assert sorted(exported["shape"].dropna().tolist()) == [60, 60, 100, 100] + assert sorted(exported["color"].dropna().tolist()) == [40, 40, 100, 100] + assert report["row_count"] == 5 + assert ( + finalize_ligand_similarity_scores( + tmp_path, + source_dir=shard_dir, + output=output, + scratch_dir=tmp_path / "finalize-scratch", + threads=1, + memory_limit="1GB", + ) + == report + ) + cached = shard_dir / "ab.parquet" + cached_stat = cached.stat() + cached_manifest = cached.with_suffix(".json") + saved = json.loads(cached_manifest.read_text()) + saved["inputs"]["pairs"]["path"] = "/previous-release/pairs.parquet" + saved["inputs"]["shape"]["path"] = "/previous-release/shape.parquet" + saved["output"]["path"] = "/previous-release/ab.parquet" + cached_manifest.write_text(json.dumps(saved)) + export_ligand_similarity_scores_batch( + tmp_path, + output_dir=shard_dir, + shards=["ab"], + scratch_dir=tmp_path / "scratch" / "reuse", + threads=1, + memory_limit="1GB", + ) + assert cached.stat().st_mtime_ns == cached_stat.st_mtime_ns + assert json.loads(cached_manifest.read_text())["output"]["path"] == str( + cached.resolve() + ) + + +@pytest.mark.parametrize("target_buckets", [1, 3]) +def test_interface_score_shards_retain_side_coverages_and_compact_export( + tmp_path, target_buckets +): + from plinder.data.pipeline.score import ( + INTERFACE_HALF_SIMILARITY_EXPORT_RELATIVE, + INTERFACE_SIMILARITY_EXPORT_RELATIVE, + _interface_score_repair_task_batches, + _interface_score_shard_batch, + _source_signature, + finalize_interface_half_similarity_scores, + finalize_interface_score_repair, + finalize_interface_similarity_scores, + plan_interface_score_repair, + plan_interface_scoring, + plan_protein_scoring, + score_interface_qcov_repair_batch, + score_interface_qcov_shards, + ) + + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": [ + "1abc", + "1abc", + "1abc", + "2def", + "2def", + "3ghi", + "3ghi", + ], + "chain_asym_id": ["A", "B", "C", "X", "Y", "C", "D"], + "chain_receptor_type": ["protein"] * 7, + "chain_is_holo": [True, True, True, True, True, False, False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + query_id = "1abc__1__1.A--1.B" + shared_half_id = "1abc__1__1.A--1.C" + target_id = "2def__1__1.X--1.Y" + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": query_id, + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [1, 2, 3, 4], + "interface_chain_1_residue_indices": [0, 1, 2, 3], + "interface_chain_2_residue_numbers": [5, 6], + "interface_chain_2_residue_indices": [4, 5], + "interface_num_contact_residue_pairs": 4, + }, + { + "entry_pdb_id": "2def", + "system_id": target_id, + "system_biounit_id": "1", + "interface_chain_1": "1.X", + "interface_chain_2": "1.Y", + "interface_chain_1_residue_numbers": [10, 20], + "interface_chain_1_residue_indices": [9, 19], + "interface_chain_2_residue_numbers": [30, 40, 50], + "interface_chain_2_residue_indices": [29, 39, 49], + "interface_num_contact_residue_pairs": 4, + }, + { + "entry_pdb_id": "1abc", + "system_id": shared_half_id, + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.C", + "interface_chain_1_residue_numbers": [1, 2, 3, 4], + "interface_chain_1_residue_indices": [0, 1, 2, 3], + "interface_chain_2_residue_numbers": [7, 8], + "interface_chain_2_residue_indices": [6, 7], + "interface_num_contact_residue_pairs": 4, + }, + { + "entry_pdb_id": "3ghi", + "system_id": "3ghi__1__1.C--1.D", + "system_biounit_id": "1", + "interface_chain_1": "1.C", + "interface_chain_2": "1.D", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [3, 4, 5], + "interface_num_contact_residue_pairs": 3, + }, + { + "entry_pdb_id": "1abc", + "system_id": "1abc__2__1.A--2.B", + "system_biounit_id": "2", + "interface_chain_1": "1.A", + "interface_chain_2": "2.B", + "interface_chain_1_residue_numbers": [1, 2, 3, 4], + "interface_chain_1_residue_indices": [0, 1, 2, 3], + "interface_chain_2_residue_numbers": [5, 6], + "interface_chain_2_residue_indices": [4, 5], + "interface_num_contact_residue_pairs": 4, + }, + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index / "interface_annotation_table.parquet", + ) + plan_protein_scoring(tmp_path) + _write_selected_residue_lookup( + tmp_path, + [ + { + "entry_pdb_id": "1abc", + "chain_asym_id": "A", + "selected_residue_numbers": [1, 2, 3, 4], + }, + { + "entry_pdb_id": "1abc", + "chain_asym_id": "B", + "selected_residue_numbers": [5, 6], + }, + { + "entry_pdb_id": "1abc", + "chain_asym_id": "C", + "selected_residue_numbers": [7, 8], + }, + { + "entry_pdb_id": "2def", + "chain_asym_id": "X", + "selected_residue_numbers": [10, 20], + }, + { + "entry_pdb_id": "2def", + "chain_asym_id": "Y", + "selected_residue_numbers": [30, 40, 50], + }, + { + "entry_pdb_id": "3ghi", + "chain_asym_id": "C", + "selected_residue_numbers": [1, 2, 3], + }, + { + "entry_pdb_id": "3ghi", + "chain_asym_id": "D", + "selected_residue_numbers": [4, 5, 6], + }, + ], + ) + + mapped_rows = { + "ab": { + "foldseek": [ + ("2def", "A", "Y", [1, 2, 3, 4], [30, 40, 50, -1]), + ("2def", "B", "X", [5, 6], [10, 20]), + ("1abc", "A", "A", [1, 2, 3, 4], [1, 2, 3, 4]), + ("1abc", "B", "C", [5, 6], [7, 8]), + ("1abc", "C", "B", [7, 8], [5, 6]), + ], + "mmseqs": [ + ("2def", "A", "X", [1, 2, 3, 4], [10, -1, -1, -1]), + ("2def", "B", "Y", [5, 6], [30, 40]), + ], + }, + "de": { + "foldseek": [ + ("1abc", "X", "A", [10, 20], [1, -1]), + ("1abc", "Y", "B", [30, 40, 50], [5, -1, -1]), + ] + }, + "gh": {"foldseek": []}, + } + lookup = pd.read_parquet(tmp_path / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE) + ordered_numbers = { + (str(row.entry_pdb_id), str(row.chain_asym_id)): list( + row.selected_residue_numbers + ) + for row in lookup.itertuples(index=False) + } + for shard, backends in mapped_rows.items(): + for backend, values in backends.items(): + query_entry = {"ab": "1abc", "de": "2def", "gh": "3ghi"}[shard] + rows = [ + { + "query_entry": query_entry, + "target_entry": target_entry, + "query_chain_mapped": query_chain, + "target_chain_mapped": target_chain, + "source": backend, + "qcov": 1.0, + "tcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_selected_residue_positions": [ + ordered_numbers[(query_entry, query_chain)].index(residue) + 1 + for residue in query_residues + ], + "target_selected_residue_positions": [ + 0 + if residue < 0 + else ordered_numbers[(target_entry, target_chain)].index( + residue + ) + + 1 + for residue in target_residues + ], + "selected_residue_identity_bits": pack_residue_identities( + [True] * len(query_residues) + ), + **({"lddt": 1.0} if backend == "foldseek" else {}), + } + for ( + target_entry, + query_chain, + target_chain, + query_residues, + target_residues, + ) in values + ] + for row in rows: + qnumbers = ordered_numbers[(query_entry, row["query_chain_mapped"])] + tnumbers = ordered_numbers[ + (row["target_entry"], row["target_chain_mapped"]) + ] + if backend == "foldseek": + qnumbers = list(range(1, len(qnumbers) + 1)) + tnumbers = list(range(1, len(tnumbers) + 1)) + qpairs = [ + qnumbers[i - 1] for i in row["query_selected_residue_positions"] + ] + tpairs = [ + tnumbers[i - 1] if i else max(tnumbers) + k + 1 + for k, i in enumerate(row["target_selected_residue_positions"]) + ] + qcursor, tcursor = qpairs[0], tpairs[0] + operations = [] + for qnumber, tnumber in zip(qpairs, tpairs): + if qnumber > qcursor: + operations.append(f"{qnumber - qcursor}I") + if tnumber > tcursor: + operations.append(f"{tnumber - tcursor}D") + operations.append("1M") + qcursor, tcursor = qnumber + 1, tnumber + 1 + row.update( + query_start=qpairs[0], + target_start=tpairs[0], + cigar="".join(operations), + ) + path = tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type=backend, + shard=shard, + ) + path.parent.mkdir(parents=True, exist_ok=True) + pq.write_table( + pa.Table.from_pylist( + rows, + schema=schemas.release_alignment_mapping_schema( + alignment_type=backend + ), + ), + path, + ) + mapping_manifest = tasks._alignment_mapping_manifest_path( + data_dir=tmp_path, + shard=shard, + ) + mapping_manifest.parent.mkdir(parents=True, exist_ok=True) + mapping_manifest.write_text("{}\n") + alignment_manifest = tmp_path / "alignments" / "manifest.json" + alignment_manifest.write_text( + json.dumps({"status": "complete", "skipped_queries": {}}) + "\n" + ) + + plan = plan_interface_scoring(tmp_path, batch_size=1) + assert plan["query_interface_count"] == 5 + assert plan["query_representative_interface_count"] == 4 + assert plan["target_interface_count"] == 5 + assert plan["target_representative_interface_count"] == 4 + membership = pd.read_parquet( + tmp_path / "index" / "interface_membership.parquet" + ).set_index("system_id") + assert membership.loc["1abc__2__1.A--2.B", "representative_system_id"] == query_id + assert _interface_score_shard_batch(tmp_path, batch_index=0, batch_size=1) == ["ab"] + assert _interface_score_shard_batch(tmp_path, batch_index=1, batch_size=1) == ["de"] + assert _interface_score_shard_batch(tmp_path, batch_index=2, batch_size=1) == ["gh"] + + for batch_index in range(3): + score_interface_qcov_shards( + tmp_path, + shards=_interface_score_shard_batch( + tmp_path, + batch_index=batch_index, + batch_size=1, + ), + scratch_dir=tmp_path / "scratch" / str(batch_index), + threads=1, + memory_limit="1GB", + assignment_target_bucket_count=target_buckets, + ) + + forward_all = pd.read_parquet(tmp_path / "interface_scores" / "shard=ab.parquet") + forward = forward_all[forward_all["metric"].eq("interface_qcov")].reset_index( + drop=True + ) + assert len(forward) == 3 + cross_entry = forward[ + forward["query_system"].eq(query_id) & forward["target_system"].eq(target_id) + ].iloc[0] + assert cross_entry["mapping"] == "1.A:1.Y;1.B:1.X" + assert cross_entry["source"] == "foldseek" + assert cross_entry["iface1_qcov"] == pytest.approx(0.75) + assert cross_entry["iface2_qcov"] == pytest.approx(1.0) + assert cross_entry["similarity"] == 75 + shared_half_pairs = forward[ + forward["query_system"].isin([query_id, shared_half_id]) + & forward["target_system"].isin([query_id, shared_half_id]) + ] + assert set( + shared_half_pairs[ + ["query_system", "target_system", "iface1_qcov", "iface2_qcov"] + ].itertuples(index=False, name=None) + ) == { + (query_id, shared_half_id, 1.0, 1.0), + (shared_half_id, query_id, 1.0, 1.0), + } + side_scores = forward_all[ + forward_all["metric"].eq("interface_side_qcov") + ].sort_values(["query_system", "target_system"]) + target_side_scores = side_scores[ + side_scores["target_system"].str.startswith(target_id) + ] + assert target_side_scores[["query_system", "target_system", "similarity"]].to_dict( + "records" + ) == [ + { + "query_system": f"{query_id}::side=1", + "target_system": f"{target_id}::side=2", + "similarity": 75, + }, + { + "query_system": f"{query_id}::side=2", + "target_system": f"{target_id}::side=1", + "similarity": 100, + }, + { + "query_system": f"{query_id}::side=2", + "target_system": f"{target_id}::side=2", + "similarity": 100, + }, + ] + assert side_scores["similarity"].min() >= 30 + assert side_scores["iface1_qcov"].isna().all() + assert side_scores["iface2_qcov"].isna().all() + reverse_all = pd.read_parquet(tmp_path / "interface_scores" / "shard=de.parquet") + reverse = reverse_all[reverse_all["metric"].eq("interface_qcov")].reset_index( + drop=True + ) + assert reverse.loc[0, "iface1_qcov"] == pytest.approx(0.5) + assert reverse.loc[0, "iface2_qcov"] == pytest.approx(1 / 3) + assert reverse.loc[0, "similarity"] == 17 + empty = tmp_path / "interface_scores" / "shard=gh.parquet" + assert pq.ParquetFile(empty).metadata.num_rows == 0 + assert pq.read_schema(empty).equals(schemas.INTERFACE_SCORE_SHARD_SCHEMA) + + report = finalize_interface_similarity_scores( + tmp_path, + scratch_dir=tmp_path / "finalize-scratch", + threads=1, + memory_limit="1GB", + ) + release = pd.read_parquet(tmp_path / INTERFACE_SIMILARITY_EXPORT_RELATIVE) + assert release.columns.tolist() == [ + "query_system", + "target_system", + "iface1_qcov", + "iface2_qcov", + "similarity", + ] + assert sorted(release["similarity"].tolist()) == [17, 75, 100, 100] + assert report["row_count"] == 4 + assert report["ordering"] == "query_target_similarity" + assert release.equals( + release.sort_values( + ["query_system", "target_system", "similarity"], + ignore_index=True, + ) + ) + half_release = pd.read_parquet(tmp_path / INTERFACE_HALF_SIMILARITY_EXPORT_RELATIVE) + assert half_release.columns.tolist() == [ + "query_half_interface_id", + "target_half_interface_id", + "similarity", + ] + all_side_scores = pd.concat([forward_all, reverse_all], ignore_index=True) + all_side_scores = all_side_scores[ + all_side_scores["metric"].eq("interface_side_qcov") + ] + assert len(half_release) == len(all_side_scores) + assert half_release.equals( + half_release.sort_values( + ["query_half_interface_id", "target_half_interface_id", "similarity"], + ignore_index=True, + ) + ) + assert report["half_row_count"] == len(all_side_scores) + assert set(half_release.itertuples(index=False, name=None)) == set( + all_side_scores[["query_system", "target_system", "similarity"]].itertuples( + index=False, name=None + ) + ) + previous_manifest = alignment_manifest.read_bytes() + previous_stat = alignment_manifest.stat() + alignment_manifest.write_text("alignment representation changed\n") + half_path = tmp_path / INTERFACE_HALF_SIMILARITY_EXPORT_RELATIVE + half_path.unlink() + half_path.with_suffix(".parquet.json").unlink() + cached_half = finalize_interface_half_similarity_scores( + tmp_path, + scratch_dir=tmp_path / "cached-half-scratch", + threads=1, + memory_limit="1GB", + ) + assert cached_half["row_count"] == len(all_side_scores) + alignment_manifest.write_bytes(previous_manifest) + os.utime( + alignment_manifest, + ns=(previous_stat.st_atime_ns, previous_stat.st_mtime_ns), + ) + + expected_repaired = pd.read_parquet( + tmp_path / "interface_scores" / "shard=ab.parquet" + ).sort_values(["metric", "query_system", "target_system"], ignore_index=True) + (tmp_path / "interface_scores" / "shard=ab.parquet").unlink() + (tmp_path / "interface_scores" / "shard=ab.json").unlink() + repair_plan = plan_interface_score_repair(tmp_path, batch_size=1) + assert repair_plan["shard_count"] == 1 + assert repair_plan["entry_count"] == 1 + assert repair_plan["batch_count"] == 1 + assert _interface_score_repair_task_batches( + tmp_path, task_index=0, batches_per_task=5 + ) == [0] + assert ( + _interface_score_repair_task_batches(tmp_path, task_index=1, batches_per_task=5) + == [] + ) + score_interface_qcov_repair_batch( + tmp_path, + batch_index=0, + batch_size=1, + scratch_dir=tmp_path / "repair-score-scratch", + threads=1, + memory_limit="1GB", + ) + repair_report = finalize_interface_score_repair( + tmp_path, + scratch_dir=tmp_path / "repair-finalize-scratch", + threads=1, + memory_limit="1GB", + ) + observed_repaired = pd.read_parquet( + tmp_path / "interface_scores" / "shard=ab.parquet" + ).sort_values(["metric", "query_system", "target_system"], ignore_index=True) + pd.testing.assert_frame_equal(observed_repaired, expected_repaired) + assert repair_report["row_count"] == len(expected_repaired) + + # A selected-query repair updates only that query and retains unrelated + # rows already stored in the same physical shard. + score_path = tmp_path / "interface_scores" / "shard=ab.parquet" + stored = pq.read_table(score_path) + sentinel = stored.slice(0, 1) + query_index = sentinel.schema.get_field_index("query_system") + sentinel = sentinel.set_column( + query_index, + "query_system", + pa.array(["4abc__1__1.Q--1.R"]), + ) + pq.write_table(pa.concat_tables([stored, sentinel]), score_path) + score_manifest_path = score_path.with_suffix(".json") + score_manifest = json.loads(score_manifest_path.read_text()) + score_manifest["output"] = _source_signature(score_path) + score_manifest["rows"] = len(expected_repaired) + 1 + score_manifest_path.write_text(json.dumps(score_manifest) + "\n") + + query_manifest = tmp_path / "repair-queries.txt" + query_manifest.write_text("1abc\n") + targeted_plan = plan_interface_score_repair( + tmp_path, + batch_size=1, + query_manifest=query_manifest, + ) + assert targeted_plan["repair_mode"] == "selected_queries" + assert targeted_plan["entry_count"] == 1 + assert targeted_plan["query_manifest"] == _source_signature(query_manifest) + score_interface_qcov_repair_batch( + tmp_path, + batch_index=0, + batch_size=1, + scratch_dir=tmp_path / "targeted-repair-score-scratch", + threads=1, + memory_limit="1GB", + ) + targeted_report = finalize_interface_score_repair( + tmp_path, + scratch_dir=tmp_path / "targeted-repair-finalize-scratch", + threads=1, + memory_limit="1GB", + ) + targeted = pd.read_parquet(score_path) + assert targeted["query_system"].eq("4abc__1__1.Q--1.R").sum() == 1 + assert targeted_report["row_count"] == len(expected_repaired) + 1 + + alignment_manifest.write_text( + json.dumps( + { + "status": "complete", + "skipped_queries": {"2def": {"reason": "mapping row budget"}}, + } + ) + + "\n" + ) + dropped_plan = plan_interface_scoring(tmp_path, batch_size=1) + assert dropped_plan["query_interface_count"] == 4 + assert dropped_plan["query_representative_interface_count"] == 3 + assert dropped_plan["target_interface_count"] == 5 + assert dropped_plan["target_representative_interface_count"] == 4 + assert pd.read_parquet(tmp_path / "manifests/interface_scoring_work.parquet")[ + "shard" + ].tolist() == ["ab", "gh"] + assert not (tmp_path / "interface_scores" / "shard=de.parquet").exists() + assert not (tmp_path / "interface_scores" / "shard=de.json").exists() + assert (tmp_path / "interface_scores" / "shard=ab.parquet").is_file() + + +def test_interface_score_cli_exposes_plan_array_and_finalizer(tmp_path): + from plinder.data.pipeline.score import _parser + + planned = _parser().parse_args( + [ + "plan-interface-scores", + str(tmp_path), + "--batch-size", + "3", + ] + ) + assert planned.batch_size == 3 + shard = _parser().parse_args( + [ + "score-interface-shards", + str(tmp_path), + "--batch-index", + "2", + "--batch-size", + "3", + "--scratch-dir", + str(tmp_path / "scratch"), + "--memory-limit", + "12GB", + ] + ) + assert shard.batch_index == 2 + assert shard.memory_limit == "12GB" + repair_plan = _parser().parse_args( + [ + "plan-interface-score-repair", + str(tmp_path), + "--batch-size", + "25", + "--query-manifest", + str(tmp_path / "queries.txt"), + ] + ) + assert repair_plan.batch_size == 25 + assert repair_plan.query_manifest == tmp_path / "queries.txt" + repair_batch = _parser().parse_args( + [ + "score-interface-repair-batches", + str(tmp_path), + "--batch-index", + "4", + "--batch-size", + "25", + "--scratch-dir", + str(tmp_path / "scratch"), + "--repair-batches-per-task", + "5", + ] + ) + assert repair_batch.batch_index == 4 + assert repair_batch.repair_batches_per_task == 5 + repair_finalizer = _parser().parse_args( + [ + "finalize-interface-score-repair", + str(tmp_path), + "--scratch-dir", + str(tmp_path / "scratch"), + ] + ) + assert repair_finalizer.threads == 8 + finalized = _parser().parse_args( + [ + "finalize-interface-scores", + str(tmp_path), + "--scratch-dir", + str(tmp_path / "scratch"), + "--output", + str(tmp_path / "release.parquet"), + ] + ) + assert finalized.output == tmp_path / "release.parquet" + half_finalized = _parser().parse_args( + [ + "finalize-interface-half-scores", + str(tmp_path), + "--scratch-dir", + str(tmp_path / "scratch"), + ] + ) + assert half_finalized.command == "finalize-interface-half-scores" + ligand_plan = _parser().parse_args( + [ + "plan-ligand-pocket-scores", + str(tmp_path), + "--scratch-dir", + str(tmp_path / "scratch"), + "--max-query-protein-chains", + "5", + "--max-query-proper-ligand-chains", + "7", + ] + ) + assert ligand_plan.max_query_protein_chains == 5 + assert ligand_plan.max_query_proper_ligand_chains == 7 + ligand_shard = _parser().parse_args( + [ + "score-ligand-pocket-shards", + str(tmp_path), + "--batch-index", + "2", + "--batch-size", + "3", + "--scratch-dir", + str(tmp_path / "scratch"), + "--memory-limit", + "12GB", + "--shard", + "qv", + ] + ) + assert ligand_shard.batch_index == 2 + assert ligand_shard.memory_limit == "12GB" + assert ligand_shard.shards == ["qv"] + interface_clusters = _parser().parse_args( + [ + "plan-clusters", + str(tmp_path), + "--entity-type", + "interface", + ] + ) + assert interface_clusters.entity_type == "interface" + + +def test_clustering_statistics_validate_published_cover_artifacts(tmp_path): + from plinder.data.pipeline.score import summarize_clustering_artifacts + + metric = "pocket_qcov" + for threshold, labels in [(100, ["c0", "c1"]), (50, ["c0", "c0"])]: + directed_cover = ( + tmp_path + / "ligand_sampling" + / "directed_set_cover" + / f"metric={metric}" + / f"threshold={threshold}.parquet" + ) + directed_cover.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + { + "ligand_id": ["l1", "l2"], + "centroid_ligand_id": ["l1", "l2"] + if threshold == 100 + else ["l1", "l1"], + "similarity_to_centroid": [100.0, 100.0], + "label": labels, + "metric": [metric, metric], + "threshold": [threshold, threshold], + "directed": [True, True], + } + ).to_parquet(directed_cover, index=False) + + report = summarize_clustering_artifacts( + tmp_path, + metrics=[metric], + thresholds=[100, 50], + ) + + assert report["status"] == "complete" + assert report["artifact_count"] == 2 + assert report["issues"] == [] + assert (tmp_path / "ligand_clusters" / "stats.json").is_file() + stats = pd.read_parquet(tmp_path / "ligand_clusters" / "stats.parquet") + directed = stats[stats["cluster"].eq("directed_set_cover")].set_index("threshold") + assert directed.loc[100, "cluster_count"] == 2 + assert directed.loc[50, "cluster_count"] == 1 + + cover_50 = ( + tmp_path + / "ligand_sampling" + / "directed_set_cover" + / f"metric={metric}" + / "threshold=50.parquet" + ) + pd.DataFrame( + { + "ligand_id": ["l1", "l1"], + "centroid_ligand_id": ["l1", "l1"], + "label": ["c0", "c0"], + "metric": [metric, metric], + "threshold": [50, 50], + "directed": [True, True], + } + ).to_parquet(cover_50, index=False) + with pytest.raises(ValueError, match="invalid clustering artifacts"): + summarize_clustering_artifacts( + tmp_path, + metrics=[metric], + thresholds=[100, 50], + ) + invalid_report = json.loads( + (tmp_path / "ligand_clusters" / "stats.json").read_text() + ) + assert invalid_report["status"] == "invalid" + assert any("duplicate node IDs" in issue for issue in invalid_report["issues"]) + + pd.DataFrame( + { + "ligand_id": ["l1", "l2"], + "centroid_ligand_id": ["l2", "l1"], + "label": ["c0", "c0"], + } + ).to_parquet(cover_50, index=False) + with pytest.raises(ValueError, match="exactly one representative row"): + summarize_clustering_artifacts(tmp_path, metrics=[metric], thresholds=[100, 50]) + + +def test_v3_score_slurm_exposes_exact_clustering_stages(): + repository = Path(__file__).resolve().parents[3] + script_path = repository / "scripts" / "slurm" / "score_v3.sbatch" + if not script_path.is_file(): + pytest.skip("Slurm assets are not installed in wheel-only test layouts") + script = script_path.read_text() + + assert "plan-interface-scores)" in script + assert "score-interface-shards" in script + assert "finalize-interface-scores)" in script + assert "PLINDER_INTERFACE_SCORE_OUTPUT" in script + assert "plan-ligand-pocket-scores)" in script + assert "score-ligand-pocket-shards" in script + assert "plan-bounded-score-repair)" in script + assert "plan-clusters)" in script + assert "symmetric-edge-fragments|symmetric-edge-shards" in script + assert "component-reductions|set-covers|directed-covers)" in script + assert ( + "finalize-alignments|finalize-ligands|finalize-scores|" + "finalize-ligand-3d-retries|finalize-index|merge-components|cluster-stats)" + in script + ) + assert "PLINDER_CLUSTER_METRICS" in script + assert "PLINDER_CLUSTER_THRESHOLDS" in script + assert "PLINDER_CLUSTER_ENTITY_TYPE" in script + assert "SEARCH_DB=${PLINDER_SEARCH_DB:-holo}" in script + assert 'ARGS+=(--search-db "${SEARCH_DB}")' in script + + +def test_v3_score_cli_accepts_apo_search_database(tmp_path): + from plinder.data.pipeline.score import _parser + + build = _parser().parse_args( + [ + "make-sub-dbs", + str(tmp_path), + "--scratch-dir", + str(tmp_path / "scratch"), + "--search-db", + "holo", + "--search-db", + "apo", + ] + ) + assert build.search_dbs == ["holo", "apo"] + + for command in ["search", "map", "score", "score-pdbs"]: + arguments = [ + command, + str(tmp_path), + "--batch-index", + "0", + "--batch-size", + "1", + "--scratch-dir", + str(tmp_path / "scratch"), + "--search-db", + "apo", + ] + if command == "search": + arguments.extend(["--alignment-type", "mmseqs"]) + if command == "score-pdbs": + arguments.extend(["--pdb-manifest", str(tmp_path / "queries.parquet")]) + parsed = _parser().parse_args(arguments) + assert parsed.search_db == "apo" + + +def test_v3_collation_slurm_uses_local_scratch_and_long_qos_for_global_steps(): + repository = Path(__file__).resolve().parents[3] + script_path = repository / "scripts" / "slurm" / "collate_v3_shards.sbatch" + readme_path = repository / "scripts" / "slurm" / "README.md" + if not script_path.is_file() or not readme_path.is_file(): + pytest.skip("Slurm assets are not installed in wheel-only test layouts") + + script = script_path.read_text() + documentation = readme_path.read_text() + + assert "${SLURM_TMPDIR:-/scratch/${USER}/plinder-collate-" in script + assert ( + 'sbatch \\\n --output="${OUTPUT_ROOT}/logs/collate-plan-start-%j.out"' + ) in documentation + assert ( + "sbatch \\\n --array=0-LAST_PLAN_BATCH_INDEX " + "--cpus-per-task=4 --mem=8G \\\n " + '--output="${OUTPUT_ROOT}/logs/collate-plan-%A-%a.out"' + ) in documentation + assert ( + "sbatch \\\n --qos=6hours \\\n --cpus-per-task=4 --mem=48G" + ) in documentation + + +def test_ingest_configs_use_current_schema_and_stages(): + from plinder.data.pipeline.config import get_config + + repository = Path(__file__).resolve().parents[3] + config_dir = repository / "scripts" / "slurm" / "configs" / "ingest" + if not config_dir.is_dir(): + pytest.skip("ingest configs are not installed in wheel-only test layouts") + ingest_configs = list(config_dir.glob("*.yaml")) + assert ingest_configs + + for path in ingest_configs: + cfg = get_config(config_file=path.as_posix(), cached=False) + assert set(cfg.flow.run_specific_stages) <= set(tasks.STAGES) + assert cfg.data.plinder_release == "2026-07" + assert cfg.data.plinder_release_number == "1" + if path.name == "make_protein_scores.yaml": + assert cfg.scorer.sub_databases == ["holo", "apo"] + assert cfg.flow.make_dbs_cpu == 32 + assert cfg.flow.make_sub_dbs_cpu == 32 + assert cfg.flow.make_scorers_cpu == 32 + assert cfg.flow.protein_clustering_cpu == 32 + assert cfg.scorer.minimum_thresholds[ + "protein_lddt_weighted_sum" + ] == pytest.approx(0.2) + assert "collate_alignments" in cfg.flow.run_specific_stages + assert "finalize_alignments" in cfg.flow.run_specific_stages + assert "plan_score_batches" in cfg.flow.run_specific_stages + assert "plan_interface_scores" in cfg.flow.run_specific_stages + assert "make_interface_scores" in cfg.flow.run_specific_stages + assert "finalize_interface_scores" in cfg.flow.run_specific_stages + assert "export_ligand_similarity_scores" in cfg.flow.run_specific_stages + assert "finalize_ligand_similarity_scores" in cfg.flow.run_specific_stages + assert "map_batch_alignments" in cfg.flow.run_specific_stages + assert cfg.flow.map_batch_alignments_batch_size == 1 + assert cfg.flow.make_interface_scores_batch_size == 1 + assert cfg.foldseek.min_seq_id == 0.0 + assert cfg.mmseqs.min_seq_id == 0.0 + assert tasks.STAGES.index("map_batch_alignments") < tasks.STAGES.index( + "make_batch_scores" + ) + if path.name == "make_components.yaml": + assert "collate_partitions" in cfg.flow.run_specific_stages + assert "make_linked_apo_structures" in cfg.flow.run_specific_stages + assert "plan_clusters" in cfg.flow.run_specific_stages + assert "make_symmetric_edge_fragments" in cfg.flow.run_specific_stages + assert "make_symmetric_edge_shards" in cfg.flow.run_specific_stages + assert "make_component_reductions" in cfg.flow.run_specific_stages + assert "merge_component_reductions" in cfg.flow.run_specific_stages + assert "make_set_covers" in cfg.flow.run_specific_stages + assert "make_directed_set_covers" in cfg.flow.run_specific_stages + assert "summarize_clusters" in cfg.flow.run_specific_stages + assert "finalize_index" in cfg.flow.run_specific_stages + if path.name == "make_entries_ligands.yaml": + assert "collate_entries" in cfg.flow.run_specific_stages + assert "finalize_ligand_archives" in cfg.flow.run_specific_stages + assert "compute_ligand_fingerprints" in cfg.flow.run_specific_stages + assert "make_ligand_scores" in cfg.flow.run_specific_stages + assert "make_mhfp6_scores" in cfg.flow.run_specific_stages + assert "annotate_ligand_similarity" in cfg.flow.run_specific_stages + assert "make_ligand_mmp_pairs" in cfg.flow.run_specific_stages + assert "make_ccd_ligand_dbs" in cfg.flow.run_specific_stages + assert "make_ligands" not in cfg.flow.run_specific_stages + + +def test_make_canonical_ligand_archives_only_archives_asu_sdfs(tmp_path): + from plinder.data.pipeline.score import finalize_ligand_archives + + (tmp_path / "raw_entries" / "cd").mkdir(parents=True) + canonical = tmp_path / "raw_entries" / "ab" / "1abc" / "ligand_files" + canonical.mkdir(parents=True) + (canonical / "A.sdf").write_text("canonical") + (canonical.parent.parent / "1abc.parquet").touch() + rotated = tmp_path / "raw_entries" / "ab" / "1abc__1__1.B__1.A" / "ligand_files" + rotated.mkdir(parents=True) + (rotated / "1.A.sdf").write_text("rotated") + + assert tasks.scatter_make_canonical_ligand_archives( + data_dir=tmp_path, + two_char_codes=[], + pdb_ids=[], + batch_size=4, + ) == [["ab"]] + tasks.make_canonical_ligand_archives(data_dir=tmp_path, two_char_codes=["ab"]) + + archive = tmp_path / "ligand_archives" / "ab.parquet" + packed = pd.read_parquet(archive) + assert packed[["pdb_id", "ligand_asym_id"]].to_dict("records") == [ + {"pdb_id": "1abc", "ligand_asym_id": "A"} + ] + assert packed["sdf"].tolist() == [b"canonical"] + index = tmp_path / "index" + index.mkdir() + pd.DataFrame({"entry_pdb_id": ["1abc"], "ligand_asym_id": ["A"]}).to_parquet( + index / "annotation_table.parquet", index=False + ) + report = finalize_ligand_archives(tmp_path) + assert report == { + "status": "complete", + "shard_count": 1, + "ligand_count": 1, + "compressed_bytes": archive.stat().st_size, + } + + +def test_finalize_ligand_archives_removes_stale_empty_archives(tmp_path): + from plinder.data.pipeline.score import finalize_ligand_archives + + (tmp_path / "raw_entries" / "ab").mkdir(parents=True) + archive_dir = tmp_path / "ligand_archives" + archive_dir.mkdir() + stale = archive_dir / "ab.parquet" + pd.DataFrame( + { + "pdb_id": pd.Series(dtype="string"), + "ligand_asym_id": pd.Series(dtype="string"), + "sdf": pd.Series(dtype="object"), + } + ).to_parquet(stale, index=False) + + report = finalize_ligand_archives(tmp_path) + + assert report == { + "status": "complete", + "shard_count": 0, + "ligand_count": 0, + "compressed_bytes": 0, + } + assert not stale.exists() + + +def test_finalize_ligand_archives_rejects_nonempty_extra_archives(tmp_path): + from plinder.data.pipeline.score import finalize_ligand_archives + + (tmp_path / "raw_entries" / "ab").mkdir(parents=True) + archive_dir = tmp_path / "ligand_archives" + archive_dir.mkdir() + pd.DataFrame( + { + "pdb_id": ["1abc"], + "ligand_asym_id": ["A"], + "sdf": [b"ligand"], + } + ).to_parquet(archive_dir / "ab.parquet", index=False) + + with pytest.raises(ValueError, match=r"extra=\['ab'\]"): + finalize_ligand_archives(tmp_path) + + +def test_make_sub_dbs_loads_entry_chain_index(tmp_path, monkeypatch): + from plinder.core.scores import entries as entry_views + + index_dir = tmp_path / "index" + index_dir.mkdir() + (tmp_path / "dbs").mkdir() + pd.DataFrame({"entry_pdb_id": ["1abc"]}).to_parquet( + index_dir / "annotation_table.parquet", + index=False, + ) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + + sentinel = {"1abc": object()} + + def fake_entry_views(annotation, *, entry_chains): + assert annotation["entry_pdb_id"].tolist() == ["1abc"] + assert entry_chains["chain_asym_id"].tolist() == ["A"] + return sentinel + + observed = {} + lookup_calls = [] + monkeypatch.setattr(entry_views, "entry_views_from_df", fake_entry_views) + monkeypatch.setattr( + tasks, + "_interface_apo_scoring_chains", + lambda _data_dir: pd.DataFrame( + columns=["entry_pdb_id", "chain_asym_id", "chain_auth_id"] + ), + ) + monkeypatch.setattr(tasks.utils, "get_db_sources", lambda **kwargs: {}) + monkeypatch.setattr( + tasks.databases, + "make_sub_dbs", + lambda db_dir, db_sources, entries, **kwargs: observed.update( + entries=entries, + kwargs=kwargs, + ), + ) + monkeypatch.setattr( + tasks, + "make_alignment_chain_lookup", + lambda **kwargs: lookup_calls.append(kwargs), + ) + + tasks.make_sub_dbs(data_dir=tmp_path, sub_databases=["holo", "apo", "pred"]) + + assert observed["entries"] is sentinel + assert observed["kwargs"] == { + "identifiers_by_database": { + "interface_apo_foldseek": set(), + "interface_apo_mmseqs": set(), + }, + "tmp_dir": None, + "threads": 1, + } + assert lookup_calls == [{"data_dir": tmp_path, "scratch_dir": None, "threads": 1}] + + +def test_monomer_scoring_chains_excludes_holo_and_ligand_like_chains( + tmp_path, monkeypatch +): + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc"] * 4, + "chain_asym_id": ["A", "B", "C", "D"], + "chain_auth_id": ["A", "B", "C", "D"], + "chain_receptor_type": ["protein", "protein", "protein", "dna"], + "chain_is_ligand_like": [False, False, True, False], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + monkeypatch.setattr( + tasks, + "_protein_scoring_chains", + lambda _data_dir: pd.DataFrame( + {"entry_pdb_id": ["1abc"], "chain_asym_id": ["A"]} + ), + ) + + result = tasks._monomer_scoring_chains(tmp_path) + assert result["chain_asym_id"].tolist() == ["B"] + + +def test_make_holo_sub_dbs_selects_protein_receptor_and_interface_chains( + tmp_path, monkeypatch +): + index_dir = tmp_path / "index" + index_dir.mkdir() + (tmp_path / "dbs").mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def"], + "chain_asym_id": ["A", "B", "N"], + "chain_auth_id": ["X", "Y", "Z"], + "chain_receptor_type": ["protein", "protein", "dna"], + "chain_is_holo": [True, False, True], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A--1.B", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [3, 4, 5], + "interface_num_contact_residue_pairs": 3, + } + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index_dir / "interface_annotation_table.parquet", + ) + + observed = {} + lookup_calls = [] + monkeypatch.setattr(tasks.utils, "get_db_sources", lambda **kwargs: {}) + monkeypatch.setattr( + tasks.databases, + "make_sub_dbs", + lambda db_dir, db_sources, entries, **kwargs: observed.update( + entries=entries, + kwargs=kwargs, + ), + ) + monkeypatch.setattr( + tasks, + "make_alignment_chain_lookup", + lambda **kwargs: lookup_calls.append(kwargs), + ) + + tasks.make_sub_dbs(data_dir=tmp_path, sub_databases=["holo"]) + + assert observed["entries"] is None + assert observed["kwargs"]["identifiers_by_database"] == { + "holo_foldseek": { + "pdb_00001abc_xyz-enrich_X", + "pdb_00001abc_xyz-enrich_Y", + }, + "holo_mmseqs": {"1abc_X", "1abc_Y"}, + } + assert lookup_calls == [{"data_dir": tmp_path, "scratch_dir": None, "threads": 1}] + + +def test_make_holo_apo_sub_dbs_selects_apo_chains_from_chain_index( + tmp_path, monkeypatch +): + index_dir = tmp_path / "index" + index_dir.mkdir() + (tmp_path / "dbs").mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc"] * 6, + "chain_asym_id": ["A", "B", "C", "N", "P", "Q"], + "chain_auth_id": ["X", "Y", "Z", "N", "P", "Q"], + "chain_entity_id": ["1", "2", "1", "3", "5", "6"], + "chain_receptor_type": [ + "protein", + "protein", + "protein", + "dna", + "protein", + "protein", + ], + "chain_is_holo": [True, False, False, False, False, False], + "chain_is_ligand_like": [False, False, False, False, True, False], + } + ).to_parquet(index_dir / "entry_chains.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "1abc"], + "biounit_id": ["1", "1", "1"], + "chain_instance": ["1.B", "1.P", "1.Q"], + "chain_asym_id": ["B", "P", "Q"], + "chain_role": ["receptor", "ligand", "receptor"], + "chain_num_contacting_proteins": [0, 0, 1], + "chain_num_contacting_ions": [0, 0, 0], + "chain_num_contacting_artifacts": [0, 0, 0], + "chain_num_contacting_other_ligands": [0, 0, 0], + } + ).to_parquet(index_dir / "entry_biounit_chains.parquet", index=False) + pd.DataFrame({"entry_pdb_id": ["1abc"], "entry_resolution": [2.0]}).to_parquet( + index_dir / "entry_metadata.parquet", index=False + ) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "ligand_is_proper": [True], + "ligand_protein_chains_asym_id": [["1.A"]], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pq.write_table( + pa.Table.from_pylist( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A--1.Q", + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.Q", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [3, 4, 5], + "interface_num_contact_residue_pairs": 3, + } + ], + schema=INTERFACE_ANNOTATION_SCHEMA, + ), + index_dir / "interface_annotation_table.parquet", + ) + + observed = {} + monkeypatch.setattr(tasks.utils, "get_db_sources", lambda **kwargs: {}) + monkeypatch.setattr( + tasks.databases, + "make_sub_dbs", + lambda db_dir, db_sources, entries, **kwargs: observed.update( + entries=entries, + kwargs=kwargs, + ), + ) + monkeypatch.setattr(tasks, "make_alignment_chain_lookup", lambda **kwargs: None) + + tasks.make_sub_dbs(data_dir=tmp_path, sub_databases=["holo", "apo"]) + + assert observed["entries"] is None + assert observed["kwargs"]["identifiers_by_database"] == { + "holo_foldseek": { + "pdb_00001abc_xyz-enrich_Q", + "pdb_00001abc_xyz-enrich_X", + }, + "holo_mmseqs": {"1abc_Q", "1abc_X"}, + "apo_foldseek": { + "pdb_00001abc_xyz-enrich_Q", + "pdb_00001abc_xyz-enrich_Y", + }, + "apo_mmseqs": {"1abc_Q", "1abc_Y"}, + "interface_apo_foldseek": {"pdb_00001abc_xyz-enrich_Y"}, + "interface_apo_mmseqs": {"1abc_Y"}, + } + + +def test_make_apo_sub_db_builds_alignment_chain_lookup(tmp_path, monkeypatch): + (tmp_path / "dbs").mkdir() + apo_chains = pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["X"], + } + ) + lookup_calls = [] + monkeypatch.setattr(tasks, "_apo_scoring_chains", lambda _data_dir: apo_chains) + monkeypatch.setattr( + tasks, "_interface_apo_scoring_chains", lambda _data_dir: apo_chains.iloc[:0] + ) + monkeypatch.setattr(tasks.utils, "get_db_sources", lambda **kwargs: {}) + monkeypatch.setattr(tasks.databases, "make_sub_dbs", lambda *args, **kwargs: None) + monkeypatch.setattr( + tasks, + "make_alignment_chain_lookup", + lambda **kwargs: lookup_calls.append(kwargs), + ) + + tasks.make_sub_dbs(data_dir=tmp_path, sub_databases=["apo"]) + + assert lookup_calls == [{"data_dir": tmp_path, "scratch_dir": None, "threads": 1}] diff --git a/tests/data/pipeline/test_transform.py b/tests/data/pipeline/test_transform.py index 9783308be..e14e1a9dd 100644 --- a/tests/data/pipeline/test_transform.py +++ b/tests/data/pipeline/test_transform.py @@ -1,41 +1,183 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 + +from pathlib import Path + +import pandas as pd import pytest -from plinder.data.pipeline import transform - - -@pytest.mark.parametrize( - "pdb_range", - [ - "SM:9-163", - "SM:9--163", - "SM:-9--163", - "SM:9-163L", - "B:-3-715", - "A:-4-131", - "B:-1-75", - "B:-4-1927", - ], + +from plinder.data.pipeline.io import download_affinity_data +from plinder.data.pipeline.transform import ( + strict_bindingdb_candidates, + transform_bindingdb_measurements, ) -def test_parse_pdb_range(pdb_range): - assert len(transform.parse_pdb_range(pdb_range)) == 3 - - -def test_transform_ecod_data(tmp_path): - ecod_path = tmp_path / "ecod_raw.tsv" - sample = """\ -#/data/ecod/database_versions/v291/ecod.develop291.domains.txt -#ECOD version develop291 -#Domain list version 1.6 -#Grishin lab (http://prodata.swmed.edu/ecod) -#uid ecod_domain_id manual_rep t_id pdb chain pdb_range seqid_range unp_acc arch_name x_name h_name t_name f_name asm_status ligand -000000267 e1udzA1 MANUAL_REP 1.1.1 1udz A A:203-381 A:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000023408 e1ileA4 AUTO_NONREP 1.1.1 1ile A A:203-381 A:203-381 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000023411 e1ue0B1 AUTO_NONREP 1.1.1 1ue0 B B:203-381 B:4-182 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -000158260 e1wk8A1 AUTO_NONREP 1.1.1 1wk8 A A:201-382 A:7-188 P56690 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -001842922 e5fofA1 AUTO_NONREP 1.1.1 5fof A A:258-340,A:363-567 A:29-103,A:126-330 B3L7I1 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -001842923 e5fofB1 AUTO_NONREP 1.1.1 5fof B B:258-340,B:363-567 B:29-103,B:126-330 B3L7I1 beta barrels "cradle loop barrel" "RIFT-related" "acid protease" F_UNCLASSIFIED NOT_DOMAIN_ASSEMBLY NO_LIGANDS_4A -""" - ecod_path.write_text(sample) - df = transform.transform_ecod_data(raw_ecod_path=ecod_path) - assert len(df.index) == 8 + + +def test_bindingdb_transform_aggregates_across_chunks(tmp_path: Path) -> None: + raw_path = tmp_path / "BindingDB_All.tsv" + pd.DataFrame( + { + "Ligand HET ID in PDB": ["LIG", "LIG", "ATP", None], + "PDB ID(s) for Ligand-Target Complex": [ + "1abc", + "1abc", + "2def, 3ghi", + None, + ], + "Ki (nM)": [10.0, 100.0, 1.0, 5.0], + "Kd (nM)": [None, None, None, None], + "EC50 (nM)": [None, None, None, None], + "BindingDB Target Chain Sequence 1": [ + "AAAA", + "AAAA", + "BBBB", + "CCCC", + ], + } + ).to_csv(raw_path, sep="\t", index=False) + + records = transform_bindingdb_measurements(raw_affinity_path=raw_path, chunksize=1) + result = strict_bindingdb_candidates(records).set_index("pdbid_ligid") + + assert set(result.index) == {"1ABC_LIG", "2DEF_ATP", "3GHI_ATP"} + assert result.loc["1ABC_LIG", "pchembl"] == pytest.approx(7.5) + assert result.loc["1ABC_LIG", "target_sequence"] == "AAAA" + assert result.loc["1ABC_LIG", "count"] == 2 + assert result.loc["2DEF_ATP", "pchembl"] == pytest.approx(9.0) + + +def test_bindingdb_transform_preserves_numeric_identifiers_as_strings( + tmp_path: Path, +) -> None: + raw_path = tmp_path / "BindingDB_numeric_ids.tsv" + pd.DataFrame( + { + "Ligand HET ID in PDB": [123], + "PDB ID(s) for Ligand-Target Complex": [1234], + "Ki (nM)": [10.0], + "Kd (nM)": [None], + "EC50 (nM)": [None], + "BindingDB Target Chain Sequence 1": ["AAAA"], + } + ).to_csv(raw_path, sep="\t", index=False) + + records = transform_bindingdb_measurements(raw_affinity_path=raw_path) + result = strict_bindingdb_candidates(records) + + assert result["pdbid_ligid"].tolist() == ["1234_123"] + assert result["pchembl"].tolist() == pytest.approx([8.0]) + + +# Regression cases contributed by Jacob Casey in +# https://github.com/plinder-org/plinder/issues/94#issuecomment-5784851981 +def test_bindingdb_measurements_keep_target_associations(tmp_path: Path) -> None: + base = { + "Ligand HET ID in PDB": "LIG", + "PDB ID(s) for Ligand-Target Complex": "1abc", + "Ki (nM)": None, + "Kd (nM)": None, + } + rows = [ + {**base, "Ki (nM)": "1", "BindingDB Target Chain Sequence 1": "ACDEFG"}, + {**base, "Ki (nM)": "1000", "BindingDB Target Chain Sequence 1": "ACDEFA"}, + ] + raw_path = tmp_path / "BindingDB_All.tsv" + for order in (rows, list(reversed(rows))): + pd.DataFrame(order).to_csv(raw_path, sep="\t", index=False) + records = transform_bindingdb_measurements( + raw_affinity_path=raw_path, chunksize=1 + ) + assert len(records) == 2 + candidates = strict_bindingdb_candidates(records).set_index("target_sequence") + assert candidates.loc["ACDEFG", "pchembl"] == pytest.approx(9.0) + assert candidates.loc["ACDEFA", "pchembl"] == pytest.approx(6.0) + + +def test_bindingdb_measurements_keep_bounds_and_endpoints(tmp_path: Path) -> None: + raw_path = tmp_path / "BindingDB_All.tsv" + pd.DataFrame( + [ + { + "Ligand HET ID in PDB": "LIG", + "PDB ID(s) for Ligand-Target Complex": "1abc", + "BindingDB Target Chain Sequence 1": "ACDEFG", + "Ki (nM)": ">100", + "Kd (nM)": None, + }, + { + "Ligand HET ID in PDB": "LIG", + "PDB ID(s) for Ligand-Target Complex": "2def", + "BindingDB Target Chain Sequence 1": "ACDEFG", + "Ki (nM)": "1", + "Kd (nM)": "1000", + }, + ] + ).to_csv(raw_path, sep="\t", index=False) + records = transform_bindingdb_measurements(raw_affinity_path=raw_path) + + assert len(records) == 3 + bound = records.loc[records["pdbid_ligid"].eq("1ABC_LIG")].iloc[0] + assert bound["endpoint"] == "Ki" + assert bound["relation"] == "<" + assert bound["pchembl"] == pytest.approx(7.0) + assert set(records.loc[records["pdbid_ligid"].eq("2DEF_LIG"), "endpoint"]) == { + "Ki", + "Kd", + } + assert strict_bindingdb_candidates(records).empty + + +def test_bindingdb_multichain_target_is_not_a_scalar(tmp_path: Path) -> None: + raw_path = tmp_path / "BindingDB_All.tsv" + pd.DataFrame( + [ + { + "BindingDB Reactant_set_id": "123", + "BindingDB MonomerID": "456", + "Curation/DataSource": "ChEMBL", + "Article DOI": "10.1000/example", + "BindingDB Entry DOI": "10.7270/example", + "Ligand HET ID in PDB": "LIG", + "PDB ID(s) for Ligand-Target Complex": "1abc", + "BindingDB Target Chain Sequence 1": "ACDEFG", + "BindingDB Target Chain Sequence 2": "HIJKLM", + "Ki (nM)": "10", + "Kd (nM)": None, + } + ] + ).to_csv(raw_path, sep="\t", index=False) + records = transform_bindingdb_measurements(raw_affinity_path=raw_path) + + assert records.loc[0, "reactant_set_id"] == "123" + assert records.loc[0, "monomer_id"] == "456" + assert records.loc[0, "curation_source"] == "ChEMBL" + assert records.loc[0, "article_doi"] == "10.1000/example" + assert records.loc[0, "bindingdb_entry_doi"] == "10.7270/example" + assert records.loc[0, "target_sequences"] == ["ACDEFG", "HIJKLM"] + assert pd.isna(records.loc[0, "target_sequence"]) + assert strict_bindingdb_candidates(records).empty + + +def test_affinity_cache_keeps_records_and_target_candidates(tmp_path: Path) -> None: + affinity_dir = tmp_path / "dbs" / "affinity" + affinity_dir.mkdir(parents=True) + raw_path = affinity_dir / "BindingDB_All.tsv" + pd.DataFrame( + { + "Ligand HET ID in PDB": ["LIG", "LIG"], + "PDB ID(s) for Ligand-Target Complex": ["1abc", "1abc"], + "BindingDB Target Chain Sequence 1": ["ACDEFG", "HIJKLM"], + "Ki (nM)": ["10", "100"], + "Kd (nM)": [None, None], + } + ).to_csv(raw_path, sep="\t", index=False) + + candidates = download_affinity_data(data_dir=tmp_path) + + assert {row["target_sequence"] for row in candidates["1ABC_LIG"]} == { + "ACDEFG", + "HIJKLM", + } + assert len(pd.read_parquet(affinity_dir / "measurements.parquet")) == 2 + assert len(pd.read_parquet(affinity_dir / "candidates.parquet")) == 2 + assert not (affinity_dir / "affinity.json").exists() diff --git a/tests/data/pipeline/test_update_archives.py b/tests/data/pipeline/test_update_archives.py new file mode 100644 index 000000000..e4ad1ff1f --- /dev/null +++ b/tests/data/pipeline/test_update_archives.py @@ -0,0 +1,221 @@ +import json +from pathlib import Path +from shutil import rmtree + +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +from plinder.core.utils.files import file_sha256, write_json_atomic +from plinder.data.pipeline import collate, tasks, update_archives +from plinder.data.pipeline.score import finalize_ligand_archives +from plinder.data.pipeline.update_entries import _file_stats, _prepared_entry_outputs + + +def _write_poses(root, poses): + for pdb_id, asym, sdf in poses: + entry = root / "raw_entries" / pdb_id[1:3] / pdb_id + (entry / "ligand_files").mkdir(parents=True, exist_ok=True) + (entry.parent / f"{pdb_id}.parquet").touch() + (entry / "ligand_files" / f"{asym}.sdf").write_bytes(sdf) + + +def _write_tables(root, poses): + for name, path in collate.entry_table_paths(root).items(): + path.parent.mkdir(parents=True, exist_ok=True) + table = pa.table({"entry_pdb_id": [pdb_id for pdb_id, _, _ in poses]}) + if name == "annotation": + table = table.append_column( + "ligand_asym_id", + pa.array([asym for _, asym, _ in poses], type=pa.string()), + ) + pq.write_table(table, path) + (root / "index/ligand_affinity.parquet").touch() + (root / "index/bindingdb_measurements.parquet").touch() + write_json_atomic(root / "index/collation.json", {"status": "complete"}) + + +@pytest.fixture(params=[True, False], ids=["with_poses", "ligand_free"]) +def archive_update_case(tmp_path, request): + base, workspace = tmp_path / "base", tmp_path / "updated" + original = [ + (pdb_id, "L", f"old {pdb_id}".encode()) + for pdb_id in ("1abc", "2abd", "3def", "4ghi") + ] + _write_tables(base, original) + _write_poses(base, original) + tasks.make_canonical_ligand_archives( + data_dir=base, two_char_codes=["ab", "de", "gh"] + ) + finalize_ligand_archives(base) + added = ( + [("1abc", "M", b"revised pose"), ("5jkl", "N", b"added pose")] + if request.param + else [] + ) + expected = [row for row in original if row[0] in {"2abd", "4ghi"}] + added + _write_tables(workspace, expected) + _write_poses(workspace / ".incoming", added) + prepared = _prepared_entry_outputs(workspace) + write_json_atomic( + workspace / "entry_update.json", + { + "status": collate.REPAIR_REQUIRED_STATUS, + "base_release": str(base), + "inputs": {"base_tables": _file_stats(collate.entry_table_paths(base))}, + "outputs": _file_stats(prepared), + "ingested_pdb_ids": ["1abc", "5jkl"], + "obsolete_pdb_ids": ["3def"], + }, + ) + # Incremental archive updates must work without the old per-entry files. + rmtree(base / "raw_entries") + return base, workspace, expected + + +def _archive_bytes(root): + return { + path.name: path.read_bytes() for path in (root / "ligand_archives").iterdir() + } + + +def test_archive_update_matches_full_repack_and_reuses_unchanged_shards( + archive_update_case, tmp_path +): + base, workspace, expected = archive_update_case + before = _archive_bytes(base) + report = update_archives.update_ligand_archives(workspace, memory_limit="1GB") + assert report["status"] == "complete" + assert report["updated_pdb_ids"] == ["1abc", "3def", "5jkl"] + assert report["ligand_count"] == len(expected) + assert _archive_bytes(base) == before + assert not (workspace / "ligand_archives/de.parquet").exists() + assert (workspace / "ligand_archives/gh.parquet").stat().st_ino == ( + base / "ligand_archives/gh.parquet" + ).stat().st_ino + assert (workspace / "ligand_archives/ab.parquet").stat().st_ino != ( + base / "ligand_archives/ab.parquet" + ).stat().st_ino + full = tmp_path / "full" + _write_poses(full, expected) + tasks.make_canonical_ligand_archives( + data_dir=full, two_char_codes=sorted({row[0][1:3] for row in expected}) + ) + for path in (full / "ligand_archives").glob("*.parquet"): + actual = pq.read_table(workspace / "ligand_archives" / path.name) + assert actual.to_pylist() == pq.read_table(path).to_pylist() + assert ( + update_archives.update_ligand_archives(workspace, memory_limit="1GB") == report + ) + assert _archive_bytes(base) == before + assert ( + json.loads((workspace / "entry_update.json").read_text())["status"] + == collate.REPAIR_REQUIRED_STATUS + ) + + +def test_failed_archive_install_preserves_previous_output_and_can_retry( + archive_update_case, monkeypatch +): + base, workspace, _ = archive_update_case + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + before, base_before = _archive_bytes(workspace), _archive_bytes(base) + rename = Path.rename + + def fail_install(path, target): + if path.name == ".ligand_archives.pending": + raise OSError("install failed") + return rename(path, target) + + with monkeypatch.context() as patch: + patch.setattr(Path, "rename", fail_install) + with pytest.raises(OSError, match="install failed"): + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + assert _archive_bytes(workspace) == before + assert _archive_bytes(base) == base_before + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + + +def test_archive_update_recovers_interrupted_directory_swap(archive_update_case): + _, workspace, _ = archive_update_case + first = update_archives.update_ligand_archives(workspace, memory_limit="1GB") + (workspace / "ligand_archives").rename(workspace / ".ligand_archives.previous") + assert ( + update_archives.update_ligand_archives(workspace, memory_limit="1GB") == first + ) + assert not (workspace / ".ligand_archives.previous").exists() + + +def test_missing_new_pose_leaves_previous_archives_untouched(archive_update_case): + base, workspace, expected = archive_update_case + if not any(row[0] == "1abc" for row in expected): + return + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + before, base_before = _archive_bytes(workspace), _archive_bytes(base) + (workspace / ".incoming/raw_entries/ab/1abc/ligand_files/M.sdf").unlink() + with pytest.raises(ValueError, match="missing_index_ligands=1"): + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + assert _archive_bytes(workspace) == before + assert _archive_bytes(base) == base_before + + +def test_archive_update_rejects_changed_entry_tables(archive_update_case): + _, workspace, _ = archive_update_case + path = workspace / "index/entry_metadata.parquet" + path.write_bytes(b"changed") + with pytest.raises(ValueError, match="entry tables changed"): + update_archives.update_ligand_archives(workspace) + + +def test_archive_update_rejects_incomplete_base_archives(archive_update_case): + base, workspace, _ = archive_update_case + (base / "ligand_archives/ab.parquet").unlink() + with pytest.raises(ValueError, match="completion manifest"): + update_archives.update_ligand_archives(workspace) + + +def test_archive_update_detects_input_changes_during_build( + archive_update_case, monkeypatch +): + _, workspace, _ = archive_update_case + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + before = _archive_bytes(workspace) + validate = update_archives.finalize_ligand_archives + + def change_inputs(*args, **kwargs): + result = validate(*args, **kwargs) + write_json_atomic(workspace / "index/collation.json", {"status": "changed"}) + return result + + monkeypatch.setattr(update_archives, "finalize_ligand_archives", change_inputs) + with pytest.raises(RuntimeError, match="inputs changed"): + update_archives.update_ligand_archives(workspace, memory_limit="1GB") + assert _archive_bytes(workspace) == before + + +def test_archive_update_can_remove_every_ligand(archive_update_case): + base, workspace, _ = archive_update_case + rmtree(workspace / ".incoming", ignore_errors=True) + annotation = workspace / "index/annotation_table.parquet" + pq.write_table( + pa.table( + { + "entry_pdb_id": pa.array([], type=pa.string()), + "ligand_asym_id": pa.array([], type=pa.string()), + } + ), + annotation, + ) + marker = workspace / "entry_update.json" + report = json.loads(marker.read_text()) + report["ingested_pdb_ids"] = [] + report["obsolete_pdb_ids"] = ["1abc", "2abd", "3def", "4ghi"] + report["outputs"] = _file_stats(_prepared_entry_outputs(workspace)) + write_json_atomic(marker, report) + before = file_sha256(base / "ligand_archives/manifest.json") + archives = update_archives.update_ligand_archives(workspace, memory_limit="1GB") + assert archives["shard_count"] == archives["ligand_count"] == 0 + assert list((workspace / "ligand_archives").iterdir()) == [ + workspace / "ligand_archives/manifest.json" + ] + assert file_sha256(base / "ligand_archives/manifest.json") == before diff --git a/tests/data/pipeline/test_update_release.py b/tests/data/pipeline/test_update_release.py new file mode 100644 index 000000000..ccdbee122 --- /dev/null +++ b/tests/data/pipeline/test_update_release.py @@ -0,0 +1,1570 @@ +import gzip +import json +import os +import threading +from types import SimpleNamespace + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest +from omegaconf import OmegaConf +from rdkit import DataStructs + +from plinder.core.structure.smallmols_similarity import mol2morgan_fp +from plinder.core.utils import schemas +from plinder.core.utils.files import file_sha256, write_json_atomic +from plinder.data.annotations import get_similarity_scores +from plinder.data.pipeline import update_entries, update_release +from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + + +def _fingerprint(smiles: str) -> bytes: + return DataStructs.BitVectToBinaryText( + mol2morgan_fp( + smiles, + radius=get_similarity_scores.ECFP4_RADIUS, + nbits=get_similarity_scores.ECFP4_NBITS, + ) + ) + + +def test_weekly_table_merge_counts_written_rows(tmp_path, monkeypatch): + monkeypatch.setattr( + update_entries, + "ENTRY_TABLES", + { + "entry_metadata": ("entry_metadata.parquet", "entry_pdb_id"), + "entry_sources": ("entry_sources.parquet", "entry_pdb_id"), + }, + ) + base = tmp_path / "base/index" + incoming = tmp_path / "incoming/index" + base.mkdir(parents=True) + incoming.mkdir(parents=True) + for name in ("entry_metadata", "entry_sources"): + pd.DataFrame({"entry_pdb_id": ["1abc", "2def"], "value": [1, 2]}).to_parquet( + base / f"{name}.parquet" + ) + pd.DataFrame({"entry_pdb_id": ["1abc"], "value": [3]}).to_parquet( + incoming / f"{name}.parquet" + ) + stage = tmp_path / "stage" + + counts = update_entries._combine_tables( + base.parent, + incoming.parent, + stage, + ["1abc"], + threads=2, + memory_limit="1GB", + scratch_dir=tmp_path / "scratch", + ) + + assert counts == {"entry_metadata": 2, "entry_sources": 2} + for name in counts: + assert pd.read_parquet(stage / f"{name}.parquet").to_dict("records") == [ + {"entry_pdb_id": "1abc", "value": 3}, + {"entry_pdb_id": "2def", "value": 2}, + ] + + +def test_chemical_update_keeps_old_pairs_and_adds_both_directions(tmp_path): + fingerprints = tmp_path / "fingerprints" + fingerprints.mkdir() + fingerprint_path = fingerprints / "ligands_per_smiles.parquet" + get_similarity_scores.write_ecfp4_fingerprint_table( + pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": ["CCO", "CCC"], + "fingerprint": [_fingerprint("CCO"), _fingerprint("CCC")], + } + ), + fingerprint_path, + ) + source = tmp_path / "base-score.parquet" + get_similarity_scores.ligand_scores( + ligand_ids=[0, 1], + data_dir=tmp_path, + output_path=source, + minimum_similarity=0, + ) + scores = tmp_path / "ligand_scores" + scores.mkdir() + os.link(source, scores / "base.parquet") + prior_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=0, + number_id_col="ligand_smiles_id", + ) + write_json_atomic( + scores / get_similarity_scores.LIGAND_SCORE_MANIFEST, + prior_manifest, + ) + source_hash = file_sha256(source) + get_similarity_scores.write_ecfp4_fingerprint_table( + pd.DataFrame( + { + "ligand_smiles_id": [0, 2], + "ligand_rdkit_canonical_smiles": ["CCO", "c1ccccc1"], + "fingerprint": [_fingerprint("CCO"), _fingerprint("c1ccccc1")], + } + ), + fingerprint_path, + ) + current_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=0, + number_id_col="ligand_smiles_id", + ) + + report = update_release._refresh_chemical_score_shards( + data_dir=tmp_path, + directory="ligand_scores", + metric="tanimoto_similarity_ecfp4_1024", + batch_size=10, + number_id_col="ligand_smiles_id", + minimum_similarity=0, + scratch_dir=tmp_path / "scratch", + prior_ligands=pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": ["CCO", "CCC"], + "fingerprint": [_fingerprint("CCO"), _fingerprint("CCC")], + } + ), + prior_manifest=prior_manifest, + current_manifest=current_manifest, + ) + + result = pd.read_parquet(scores).sort_values( + ["query_ligand_id", "target_ligand_id"], ignore_index=True + ) + assert result[["query_ligand_id", "target_ligand_id"]].to_records( + index=False + ).tolist() == [(0, 0), (0, 2), (2, 0), (2, 2)] + assert report["new_query_scores"] == 1 + assert report["removed_ligands"] == 1 + assert file_sha256(source) == source_hash + assert json.loads((scores / "_manifest.json").read_text())["metric"] == ( + "tanimoto_similarity_ecfp4_1024" + ) + + resumed = update_release._refresh_chemical_score_shards( + data_dir=tmp_path, + directory="ligand_scores", + metric="tanimoto_similarity_ecfp4_1024", + batch_size=10, + number_id_col="ligand_smiles_id", + minimum_similarity=0, + scratch_dir=tmp_path / "scratch", + prior_ligands=pd.DataFrame( + { + "ligand_smiles_id": [0, 2], + "ligand_rdkit_canonical_smiles": ["CCO", "c1ccccc1"], + "fingerprint": [_fingerprint("CCO"), _fingerprint("c1ccccc1")], + } + ), + prior_manifest=current_manifest, + current_manifest=current_manifest, + ) + assert resumed["new_query_scores"] == 0 + assert ( + pd.read_parquet(scores) + .sort_values(["query_ligand_id", "target_ligand_id"], ignore_index=True) + .equals(result) + ) + + (scores / get_similarity_scores.LIGAND_SCORE_MANIFEST).unlink() + rebuilt = update_release._refresh_chemical_score_shards( + data_dir=tmp_path, + directory="ligand_scores", + metric="tanimoto_similarity_ecfp4_1024", + batch_size=10, + number_id_col="ligand_smiles_id", + minimum_similarity=0, + scratch_dir=tmp_path / "scratch", + prior_ligands=pd.DataFrame( + { + "ligand_smiles_id": [0, 2], + "ligand_rdkit_canonical_smiles": ["CCO", "c1ccccc1"], + "fingerprint": [_fingerprint("CCO"), _fingerprint("c1ccccc1")], + } + ), + prior_manifest=current_manifest, + current_manifest=current_manifest, + ) + assert rebuilt["new_query_scores"] == 2 + assert ( + pd.read_parquet(scores) + .sort_values(["query_ligand_id", "target_ligand_id"], ignore_index=True) + .equals(result) + ) + + +def test_chemical_update_rescores_changed_fingerprint(tmp_path): + fingerprints = tmp_path / "fingerprints" + fingerprints.mkdir() + fingerprint_path = fingerprints / "ligands_per_smiles.parquet" + prior_ligands = pd.DataFrame( + { + "ligand_smiles_id": [0], + "ligand_rdkit_canonical_smiles": ["CCO"], + "fingerprint": [_fingerprint("CCC")], + } + ) + get_similarity_scores.write_ecfp4_fingerprint_table(prior_ligands, fingerprint_path) + scores = tmp_path / "ligand_scores" + scores.mkdir() + get_similarity_scores.ligand_scores( + ligand_ids=[0], + data_dir=tmp_path, + output_path=scores / "base.parquet", + minimum_similarity=0, + ) + prior_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=0, + number_id_col="ligand_smiles_id", + ) + write_json_atomic( + scores / get_similarity_scores.LIGAND_SCORE_MANIFEST, + prior_manifest, + ) + get_similarity_scores.write_ecfp4_fingerprint_table( + pd.DataFrame( + { + "ligand_smiles_id": [0], + "ligand_rdkit_canonical_smiles": ["CCO"], + "fingerprint": [_fingerprint("CCO")], + } + ), + fingerprint_path, + ) + current_manifest = get_similarity_scores.ligand_score_manifest_payload( + fingerprint_path=fingerprint_path, + fingerprint_col="fingerprint", + metric="tanimoto_similarity_ecfp4_1024", + minimum_similarity=0, + number_id_col="ligand_smiles_id", + ) + + report = update_release._refresh_chemical_score_shards( + data_dir=tmp_path, + directory="ligand_scores", + metric="tanimoto_similarity_ecfp4_1024", + batch_size=10, + number_id_col="ligand_smiles_id", + minimum_similarity=0, + scratch_dir=tmp_path / "scratch", + prior_ligands=prior_ligands, + prior_manifest=prior_manifest, + current_manifest=current_manifest, + ) + + assert report["new_query_scores"] == 1 + assert pd.read_parquet(scores)[["query_ligand_id", "target_ligand_id"]].to_records( + index=False + ).tolist() == [(0, 0)] + + +def test_remove_affected_shape_scores(tmp_path): + cache = tmp_path / "scores/ligand_3d_by_query/ab.parquet" + cache.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_entry": "1abc", + "query_ligand_asym_id": "L", + "target_entry": "2def", + "target_ligand_asym_id": "M", + "shape": 0.5, + "color": 0.4, + "sucos_shape": 0.45, + }, + { + "query_entry": "2def", + "query_ligand_asym_id": "M", + "target_entry": "1abc", + "target_ligand_asym_id": "L", + "shape": 0.5, + "color": 0.4, + "sucos_shape": 0.45, + }, + { + "query_entry": "2def", + "query_ligand_asym_id": "M", + "target_entry": "3ghi", + "target_ligand_asym_id": "N", + "shape": 0.6, + "color": 0.5, + "sucos_shape": 0.55, + }, + ], + schema=schemas.LIGAND_3D_SCORE_SCHEMA, + ), + cache, + ) + other_cache = cache.with_name("cd.parquet") + pq.write_table(pq.read_table(cache), other_cache) + + removed = update_release._remove_affected_shape_scores( + tmp_path, + shards=["ab", "cd"], + affected={"1abc"}, + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert removed == 4 + for path in (cache, other_cache): + assert pd.read_parquet(path)[["query_entry", "target_entry"]].to_dict( + "records" + ) == [{"query_entry": "2def", "target_entry": "3ghi"}] + + +def test_shape_repair_uses_changed_ligand_archives(tmp_path): + base = tmp_path / "base" + updated = tmp_path / "updated" + for root, changed_sdf in ((base, b"old"), (updated, b"new")): + archive = root / "ligand_archives/qz.parquet" + archive.parent.mkdir(parents=True) + pd.DataFrame( + { + "pdb_id": ["1qz5", "2qz6"], + "ligand_asym_id": ["B", "B"], + "sdf": [b"same", changed_sdf], + "pharmacophore_features": [None, None], + } + ).to_parquet(archive, index=False) + + assert update_release._changed_ligand_archive_entries( + base, updated, {"1qz5", "2qz6", "3qz7"} + ) == {"2qz6"} + + +def test_weekly_metadata_only_revision_reuses_scoring_inputs(tmp_path): + source = tmp_path / "pdb_00001abc/pdb_00001abc_xyz-enrich.cif.gz" + source.parent.mkdir() + source.write_bytes(gzip.compress(b"coordinates", mtime=1)) + roots = [tmp_path / "base", tmp_path / "updated"] + for root in roots: + (root / "index").mkdir(parents=True) + (root / "manifests").mkdir() + (root / "manifests/foldseek_createdb_inputs.tsv").write_text(f"{source}\n") + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + "chain_type": ["polypeptide(L)"], + "chain_receptor_type": ["protein"], + "chain_sequence": ["ACD"], + "chain_sequence_noncanonical": ["ACD"], + "chain_is_holo": [True], + "chain_is_ligand_like": [False], + } + ).to_parquet(root / "index/entry_chains.parquet") + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "biounit_id": ["1"], + "chain_instance": ["1.A"], + "chain_asym_id": ["A"], + "chain_role": ["receptor"], + "chain_num_contacting_ions": [0], + "chain_num_contacting_artifacts": [0], + "chain_num_contacting_other_ligands": [1], + "chain_num_contacting_proteins": [0], + } + ).to_parquet(root / "index/entry_biounit_chains.parquet") + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "ligand_id": ["1abc__1__L"], + "system_id": ["1abc__1__A__L"], + "ligand_smiles": ["CCO"], + "ligand_is_proper": [True], + "ligand_neighboring_residues": [["A_1"]], + "ligand_interactions": [[]], + } + ).to_parquet(root / "index/annotation_table.parquet") + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "system_id": ["1abc__1__A__B"], + "interface_chain_1_residue_numbers": [[1]], + "interface_chain_2_residue_numbers": [[2]], + } + ).to_parquet(root / "index/interface_annotation_table.parquet") + + base, updated = roots + assert update_release._entries_with_interfaces(base, updated, {"1abc"}) == {"1abc"} + assert not update_release._entries_with_interfaces(base, updated, {"2def"}) + assert update_release._unchanged_scoring_entries(base, updated, {"1abc"}) == { + "1abc" + } + recompressed = tmp_path / "other/pdb_00001abc/pdb_00001abc_xyz-enrich.cif.gz" + recompressed.parent.mkdir(parents=True) + recompressed.write_bytes(gzip.compress(b"coordinates", mtime=2)) + (updated / "manifests/foldseek_createdb_inputs.tsv").write_text(f"{recompressed}\n") + assert source.read_bytes() != recompressed.read_bytes() + assert update_release._unchanged_scoring_entries(base, updated, {"1abc"}) == { + "1abc" + } + recompressed.write_bytes(gzip.compress(b"different coordinates", mtime=2)) + assert not update_release._unchanged_scoring_entries(base, updated, {"1abc"}) + recompressed.write_bytes(gzip.compress(b"coordinates", mtime=2)) + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + "chain_type": ["polypeptide(L)"], + "chain_receptor_type": ["protein"], + "chain_sequence": ["ACE"], + "chain_sequence_noncanonical": ["ACE"], + "chain_is_holo": [True], + "chain_is_ligand_like": [False], + } + ).to_parquet(updated / "index/entry_chains.parquet") + assert not update_release._unchanged_scoring_entries(base, updated, {"1abc"}) + + +def test_weekly_reused_foldseek_manifest_uses_current_snapshot(tmp_path): + old = ( + tmp_path + / "old/data/entries/divided/ab/pdb_00001abc/pdb_00001abc_xyz-enrich.cif.gz" + ) + current_root = tmp_path / "current" + current = current_root / old.relative_to(tmp_path / "old") + old.parent.mkdir(parents=True) + current.parent.mkdir(parents=True) + old.write_bytes(gzip.compress(b"same cif", mtime=1)) + current.write_bytes(gzip.compress(b"same cif", mtime=2)) + data_dir = tmp_path / "release" + (data_dir / "manifests").mkdir(parents=True) + manifest = data_dir / "manifests/foldseek_createdb_inputs.tsv" + manifest.write_text(f"{old}\n") + + update_release._refresh_foldseek_source_manifest( + data_dir, nextgen_root=current_root, affected={"1abc"} + ) + + assert manifest.read_text() == f"{current}\n" + + +def test_holo_repair_discards_interrupted_shape_batches(tmp_path, monkeypatch): + partial = tmp_path / "scores/ligand_3d_pair_repairs/0.parquet" + partial.parent.mkdir(parents=True) + partial.write_text("partial") + monkeypatch.setattr( + update_release.score, + "plan_score_batches", + lambda *_args, **_kwargs: None, + ) + + def no_active_queries(*args, **kwargs): + raise ValueError("no active score queries are affected by the repair") + + monkeypatch.setattr(update_release.score, "plan_score_repair", no_active_queries) + + report = update_release.repair_holo_scores( + tmp_path, + base_data_dir=tmp_path / "base", + affected={"1abc"}, + full_alignment_queries=set(), + targeted_alignment_queries=set(), + scorer_cfg=OmegaConf.create( + { + "max_query_protein_chains": 40, + "max_query_proper_ligand_chains": 20, + } + ), + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + score_batch_size=10, + ligand_batch_size=10, + ) + + assert report == {"status": "complete", "query_count": 0, "pair_count": 0} + assert not partial.parent.exists() + + +def test_weekly_score_repair_runs_independent_batches(tmp_path): + for pdb_id in ("1abc", "2def"): + score_file = tmp_path / "dbs/subdbs/search_db=holo" / f"{pdb_id}.parquet" + score_file.parent.mkdir(parents=True, exist_ok=True) + score_file.touch() + + update_release._repair_score_batches( + tmp_path, + pd.DataFrame( + { + "repair_batch_index": [0, 1], + "pdb_id": ["1abc", "2def"], + "repair_mode": ["drop", "drop"], + } + ), + OmegaConf.create({"sub_databases": ["holo"]}), + tmp_path / "scratch", + threads=8, + ) + + assert not list((tmp_path / "dbs/subdbs/search_db=holo").glob("*.parquet")) + + +def test_completed_weekly_query_repair_survives_a_resume(tmp_path): + manifests = tmp_path / "manifests" + affected = update_release._write_pdb_manifest( + manifests / "weekly_affected_entries.parquet", {"1abc"} + ) + full = update_release._write_pdb_manifest( + manifests / "weekly_full_score_queries.parquet", {"1abc"} + ) + target = update_release._write_pdb_manifest( + manifests / "weekly_target_score_queries.parquet", {"2def"} + ) + repair = manifests / "score_repair.parquet" + pd.DataFrame({"pdb_id": ["1abc"]}).to_parquet(repair, index=False) + plan = { + "affected_manifest": update_release.score._source_signature(affected), + "additional_full_query_manifest": update_release.score._source_signature(full), + "additional_target_query_manifest": update_release.score._source_signature( + target + ), + "output": update_release.score._source_signature(repair), + } + write_json_atomic(repair.with_suffix(".json"), plan) + write_json_atomic( + manifests / "score_repair_incomplete_queries.json", {"status": "complete"} + ) + + old_mtime = target.stat().st_mtime_ns + update_release._write_pdb_manifest(target, {"2def"}) + assert target.stat().st_mtime_ns == old_mtime + assert ( + update_release._completed_holo_query_repair( + tmp_path, + affected_manifest=affected, + full_manifest=full, + target_manifest=target, + ) + == plan + ) + + update_release._write_pdb_manifest(target, {"3ghi"}) + assert ( + update_release._completed_holo_query_repair( + tmp_path, + affected_manifest=affected, + full_manifest=full, + target_manifest=target, + ) + is None + ) + + +def test_weekly_alignment_shards_can_map_concurrently(tmp_path, monkeypatch): + barrier = threading.Barrier(2) + observed = set() + + def map_shard(*, shards, **_kwargs): + observed.update(shards) + barrier.wait(timeout=10) + + monkeypatch.setattr(update_release.tasks, "map_batch_alignments", map_shard) + update_release._refresh_alignment_shards( + tmp_path, + search_db="holo", + shards={"ab", "cd"}, + replacement_query_ids=set(), + scorer_cfg=OmegaConf.create({"sub_databases": ["holo"]}), + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert observed == {"ab", "cd"} + + +def test_weekly_candidate_shards_can_pack_concurrently(tmp_path, monkeypatch): + barrier = threading.Barrier(2) + observed = {} + + def collate(*, shards, scratch_dir, threads, **_kwargs): + observed[shards[0]] = (scratch_dir, threads) + barrier.wait(timeout=10) + + monkeypatch.setattr(update_release.tasks, "collate_ligand_3d_candidates", collate) + update_release._collate_repaired_candidate_shards( + tmp_path, + ["ab", "cd"], + tmp_path / "scratch", + threads=8, + ) + + assert observed == { + "ab": (tmp_path / "scratch/ab", 4), + "cd": (tmp_path / "scratch/cd", 4), + } + + +def test_weekly_target_repair_restores_only_needed_query_caches(tmp_path): + base = tmp_path / "base" + workspace = tmp_path / "workspace" + old_score = base / "dbs/subdbs/search_db=holo/1abc.parquet" + old_score.parent.mkdir(parents=True) + pd.DataFrame({"query_system": ["1abc__1"]}).to_parquet(old_score, index=False) + for folder, schema in ( + ("ligand_3d_candidate_shards", schemas.LIGAND_3D_CANDIDATE_SCHEMA), + ("ligand_pair_score_shards", schemas.LIGAND_PAIR_SCORE_SCHEMA), + ): + packed = base / "scores" / folder / "shard=ab.parquet" + packed.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [ + {"query_entry": "1abc", "target_entry": "2def"}, + {"query_entry": "2abc", "target_entry": "3ghi"}, + ], + schema=schema, + ), + packed, + ) + + update_release._restore_score_query_caches( + base_data_dir=base, + data_dir=workspace, + query_ids={"1abc", "2abc"}, + ) + + assert pd.read_parquet(workspace / "dbs/subdbs/search_db=holo/1abc.parquet")[ + "query_system" + ].tolist() == ["1abc__1"] + for folder in ("ligand_3d_candidates", "ligand_pair_scores"): + query_file = ( + workspace / "scores" / folder / "search_db=holo/shard=ab/1abc.parquet" + ) + assert pd.read_parquet(query_file)["query_entry"].tolist() == ["1abc"] + assert not ( + workspace / "scores" / folder / "search_db=holo/shard=ab/2abc.parquet" + ).exists() + + +def test_weekly_target_repair_splits_interleaved_packed_rows_once(tmp_path): + base = tmp_path / "base" + workspace = tmp_path / "workspace" + score_root = base / "dbs/subdbs/search_db=holo" + score_root.mkdir(parents=True) + for pdb_id in ("1abc", "2abc", "3abc"): + pd.DataFrame({"query_system": [f"{pdb_id}__1"]}).to_parquet( + score_root / f"{pdb_id}.parquet", index=False + ) + for folder, schema in ( + ("ligand_3d_candidate_shards", schemas.LIGAND_3D_CANDIDATE_SCHEMA), + ("ligand_pair_score_shards", schemas.LIGAND_PAIR_SCORE_SCHEMA), + ): + packed = base / "scores" / folder / "shard=ab.parquet" + packed.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [ + {"query_entry": "2abc", "target_entry": "4def"}, + {"query_entry": "1abc", "target_entry": "5def"}, + {"query_entry": "2abc", "target_entry": "6def"}, + ], + schema=schema, + ), + packed, + ) + + update_release._restore_score_query_caches( + base_data_dir=base, + data_dir=workspace, + query_ids={"1abc", "2abc", "3abc"}, + ) + + for folder in ("ligand_3d_candidates", "ligand_pair_scores"): + cache = workspace / "scores" / folder / "search_db=holo/shard=ab" + assert pd.read_parquet(cache / "1abc.parquet")["target_entry"].tolist() == [ + "5def" + ] + assert pd.read_parquet(cache / "2abc.parquet")["target_entry"].tolist() == [ + "4def", + "6def", + ] + assert pd.read_parquet(cache / "3abc.parquet").empty + + +def test_ligand_score_export_removes_stale_shards(tmp_path, monkeypatch): + shard_dir = tmp_path / "exports" / "ligand_similarity_scores" + shard_dir.mkdir(parents=True) + for suffix in ("parquet", "json"): + (shard_dir / f"stale.{suffix}").write_text("stale") + + monkeypatch.setattr( + update_release.score, + "published_scoring_query_ids", + lambda _data_dir: ["1abc"], + ) + + def export(*args, **kwargs): + del args + assert kwargs["shards"] == ["ab"] + assert not (shard_dir / "stale.parquet").exists() + assert not (shard_dir / "stale.json").exists() + + monkeypatch.setattr( + update_release.score, + "export_ligand_similarity_scores_batch", + export, + ) + monkeypatch.setattr( + update_release.score, + "finalize_ligand_similarity_scores", + lambda *args, **kwargs: {"status": "complete"}, + ) + + assert update_release.refresh_ligand_score_export( + tmp_path, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) == {"status": "complete"} + + +def test_weekly_stage_report_is_strictly_ordered(tmp_path): + path = tmp_path / "weekly_update.json" + report = {"status": "running", "inputs": {"plan": "x"}, "completed_stages": []} + update_release._finish_stage( + path, report, "entries_and_archives", {"status": "complete"} + ) + loaded = update_release._read_weekly_report(path, inputs={"plan": "x"}) + assert loaded is not None + assert loaded["completed_stages"] == ["entries_and_archives"] + + +def test_base_reuse_skips_transient_staging_trees(tmp_path): + base = tmp_path / "base" + workspace = tmp_path / "workspace" + durable = base / "index" / "annotation_table.parquet" + stale = base / "index" / ".staging" / "old" / "entries.parquet" + temporary = base / "index" / "annotation_table.parquet.tmp" + installing = base / "dbs" / ".foldseek.installing" / "foldseek" + partial_shape = base / "scores/ligand_3d_pair_repairs/0.parquet" + old_shape_batch = base / "scores/ligand_3d_pairs/0.parquet" + old_raw_alignment = base / "dbs/subdbs/holo_mmseqs/aln/1abc.parquet" + old_holo_score = base / "dbs/subdbs/search_db=holo/1abc.parquet" + old_apo_score = base / "dbs/subdbs/search_db=apo/1abc.parquet" + for path in ( + durable, + stale, + temporary, + installing, + partial_shape, + old_shape_batch, + old_raw_alignment, + old_holo_score, + old_apo_score, + ): + path.parent.mkdir(parents=True, exist_ok=True) + path.write_text(path.name) + + update_release._reuse_base_artifacts(base, workspace) + + assert (workspace / "index" / durable.name).read_text() == durable.name + assert not (workspace / "index" / ".staging").exists() + assert not (workspace / "index" / temporary.name).exists() + assert not (workspace / "dbs" / ".foldseek.installing").exists() + assert not (workspace / "scores/ligand_3d_pair_repairs").exists() + assert not (workspace / "scores/ligand_3d_pairs").exists() + assert not (workspace / "dbs/subdbs/holo_mmseqs/aln").exists() + assert not (workspace / "dbs/subdbs/search_db=holo").exists() + assert not (workspace / "dbs/subdbs/search_db=apo").exists() + + +def test_weekly_apo_scores_replace_only_changed_queries(tmp_path): + scores = tmp_path / "scores/search_db=apo/apo.parquet" + scores.parent.mkdir(parents=True) + source_dir = tmp_path / "dbs/subdbs/search_db=apo" + source_dir.mkdir(parents=True) + + def row(query: str, similarity: int) -> dict[str, object]: + return { + "query_system": f"{query}__1__1.A__1.B", + "query_ligand_id": f"{query}__1__1.B", + "target_system": "9xyz__1__1.A__1.B", + "target_ligand_id": "9xyz__1__1.B", + "protein_mapping": "1.A:1.A", + "mapping": "1.B:1.B", + "protein_mapper": "mmseqs", + "source": "mmseqs", + "metric": "pocket_fident", + "similarity": similarity, + } + + pd.DataFrame([row("1abc", 40), row("2def", 80)]).assign(search_db="apo").to_parquet( + scores, index=False + ) + pd.DataFrame([row("1abc", 90)]).to_parquet(source_dir / "1abc.parquet", index=False) + update_release._merge_apo_scores( + tmp_path, + output=scores, + new_queries=["1abc"], + replaced_queries={"1abc", "3ghi"}, + scratch_dir=tmp_path / "scratch", + threads=1, + memory_limit="1GB", + ) + result = pq.ParquetFile(scores).read().to_pandas().sort_values("query_system") + assert result["query_system"].tolist() == [ + "1abc__1__1.A__1.B", + "2def__1__1.A__1.B", + ] + assert result["similarity"].tolist() == [90, 80] + assert result["search_db"].tolist() == ["apo", "apo"] + + +def test_weekly_chemistry_reuses_unchanged_ligands(tmp_path): + base = tmp_path / "base" + updated = tmp_path / "updated" + rows = pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "ligand_id": ["1abc__1__1.B", "2def__1__1.B"], + "ligand_smiles": ["CCO", "CCN"], + "ligand_is_proper": [True, True], + "system_type": ["holo", "holo"], + } + ) + for root in (base, updated): + (root / "index").mkdir(parents=True) + rows.to_parquet(root / "index/annotation_table.parquet", index=False) + + assert update_release._ligand_chemistry_unchanged(base, updated, {"1abc"}) + changed = rows.copy() + changed.loc[0, "ligand_smiles"] = "CCC" + changed.to_parquet(updated / "index/annotation_table.parquet", index=False) + assert not update_release._ligand_chemistry_unchanged(base, updated, {"1abc"}) + + +def test_old_target_discovery_reads_retained_cigars(tmp_path): + cigar = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=mmseqs/shard=ab.parquet" + ) + cigar.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc", "2abc", "3abc"], + "target_entry": ["9xyz", "8xyz", "9xyz"], + } + ).to_parquet(cigar, index=False) + foldseek = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=cd.parquet" + ) + foldseek.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc", "4abc", None], + "target_entry": ["9xyz", "9xyz", "9xyz"], + } + ).to_parquet(foldseek, index=False) + + assert update_release._queries_with_old_target_hits( + tmp_path, search_db="holo", affected={"9xyz"} + ) == {"1abc", "3abc", "4abc"} + + +def test_changed_target_probe_searches_in_reverse_once_per_backend( + tmp_path, monkeypatch +): + for backend in ("mmseqs", "foldseek"): + marker = tmp_path / "changed" / f"holo_{backend}" / "exact_cluster.json" + marker.parent.mkdir(parents=True) + marker.write_text("{}") + scorer = SimpleNamespace( + source_to_full_db_file={ + "holo_mmseqs": tmp_path / "full_mmseqs", + "holo_foldseek": tmp_path / "full_foldseek", + }, + get_config=lambda _db, backend: ( + MMSeqsConfig() if backend == "mmseqs" else FoldseekConfig() + ), + ) + monkeypatch.setattr( + update_release.utils, + "get_scorer", + lambda **_kwargs: (scorer, [], tmp_path / "probe"), + ) + monkeypatch.setattr( + update_release.databases, + "exact_search_database_paths", + lambda *_args: (tmp_path / "changed_target", tmp_path / "unused", None), + ) + calls = [] + + def run_alignment(**kwargs): + calls.append(kwargs["aln_type"]) + assert kwargs["query_ids_only"] + assert kwargs["id_column"] == "target" + assert kwargs["query_db"] == tmp_path / "changed_target" + assert kwargs["target_db"] == tmp_path / f"full_{kwargs['aln_type']}" + assert kwargs["search_target_db"] == kwargs["target_db"] + assert kwargs["alignment_config"].evalue == 2.0 + assert kwargs["alignment_config"].max_seqs == 2_000_000 + return ( + {"1abc_A", "9xyz_X"} + if kwargs["aln_type"] == "mmseqs" + else {"pdb_00002def_xyz-enrich_B"} + ) + + monkeypatch.setattr( + update_release.get_similarity_scores, "run_alignment", run_alignment + ) + hits = update_release._search_changed_targets( + tmp_path, + search_db="holo", + query_ids=["1abc", "2def"], + target_database_dir=tmp_path / "changed", + scorer_cfg=OmegaConf.create({}), + foldseek_cfg=OmegaConf.create({}), + mmseqs_cfg=OmegaConf.create({}), + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert calls == ["mmseqs", "foldseek"] + assert hits == {"1abc", "2def"} + + +def test_alignment_query_only_mode_skips_residue_output(tmp_path, monkeypatch): + monkeypatch.setattr( + get_similarity_scores, + "_alignment_search_command", + lambda **_kwargs: ["mmseqs", "search"], + ) + + def check_call(command, **_kwargs): + if command[1] == "convertalis": + assert command[command.index("--format-output") + 1] == "query" + (tmp_path / "hits.tsv").write_text("query\n1abc_A\n1abc_A\n2def_B\n") + + monkeypatch.setattr(get_similarity_scores.subprocess, "check_call", check_call) + identifiers = get_similarity_scores.run_alignment( + aln_type="mmseqs", + query_db=tmp_path / "query", + target_db=tmp_path / "target", + search_target_db=tmp_path / "target", + search_db=tmp_path / "search", + aln_file=tmp_path / "hits.tsv", + alignment_config=MMSeqsConfig(), + tmp_dir=tmp_path / "tmp", + remove_tmp=False, + query_ids_only=True, + ) + + assert identifiers == {"1abc_A", "2def_B"} + assert not (tmp_path / "hits.parquet").exists() + + +def test_alignment_target_only_mode_returns_target_ids(tmp_path, monkeypatch): + def search_command(**kwargs): + assert kwargs["expand_exact_clusters"] is False + return ["foldseek", "search"] + + monkeypatch.setattr( + get_similarity_scores, + "_alignment_search_command", + search_command, + ) + + def check_call(command, **_kwargs): + if command[1] == "convertalis": + assert command[command.index("--format-output") + 1] == "target" + (tmp_path / "hits.tsv").write_text("target\n1abc_A\n1abc_A\n2def_B\n") + + monkeypatch.setattr(get_similarity_scores.subprocess, "check_call", check_call) + identifiers = get_similarity_scores.run_alignment( + aln_type="foldseek", + query_db=tmp_path / "query", + target_db=tmp_path / "target", + search_target_db=tmp_path / "target", + search_db=tmp_path / "search", + aln_file=tmp_path / "hits.tsv", + alignment_config=FoldseekConfig(), + tmp_dir=tmp_path / "tmp", + query_ids_only=True, + id_column="target", + ) + + assert identifiers == {"1abc_A", "2def_B"} + + +def test_alignment_repair_queries_are_saved_before_restart(tmp_path, monkeypatch): + state_path = tmp_path / "weekly_update.json" + report = { + "status": "running", + "inputs": {"plan": "x"}, + "completed_stages": ["entries_and_archives", "search_inputs"], + } + planned = {"holo": {"1abc", "2def"}, "pred": {"1abc"}} + calls: list[str] = [] + + def plan(*_args, search_db, **_kwargs): + calls.append(search_db) + return planned[search_db] + + monkeypatch.setattr(update_release, "_plan_alignment_repairs", plan) + result = update_release._load_or_plan_alignment_repairs( + tmp_path, + search_databases=["holo", "pred"], + affected={"1abc"}, + scorer_cfg=OmegaConf.create({}), + foldseek_cfg=OmegaConf.create({}), + mmseqs_cfg=OmegaConf.create({}), + scratch_dir=tmp_path / "scratch", + threads=1, + batch_size=10, + state_path=state_path, + report=report, + ) + + assert result == planned + assert calls == ["holo", "pred"] + saved = json.loads(state_path.read_text()) + assert saved["alignment_repair_queries"] == { + "holo": ["1abc", "2def"], + "pred": ["1abc"], + } + + monkeypatch.setattr( + update_release, + "_plan_alignment_repairs", + lambda *_args, **_kwargs: (_ for _ in ()).throw( + AssertionError("restart must use the saved repair queries") + ), + ) + assert ( + update_release._load_or_plan_alignment_repairs( + tmp_path, + search_databases=["holo", "pred"], + affected=set(), + scorer_cfg=OmegaConf.create({}), + foldseek_cfg=OmegaConf.create({}), + mmseqs_cfg=OmegaConf.create({}), + scratch_dir=tmp_path / "scratch", + threads=1, + batch_size=10, + state_path=state_path, + report=saved, + ) + == planned + ) + + +def test_unchanged_alignment_rebase_accepts_public_mapping_schema( + tmp_path, + monkeypatch, +): + inputs = {"foldseek": [{"name": "1abc.parquet"}], "mmseqs": []} + output = update_release.tasks._alignment_release_path( + data_dir=tmp_path, + search_db="holo", + alignment_type="foldseek", + shard="ab", + ) + output.parent.mkdir(parents=True) + pq.write_table( + pa.Table.from_pylist( + [], + schema=schemas.release_alignment_mapping_schema(alignment_type="foldseek"), + ), + output, + ) + stat = output.stat() + manifest = tmp_path / "alignments/manifests/shard=ab.json" + manifest.parent.mkdir(parents=True) + write_json_atomic( + manifest, + { + "inputs": inputs, + "outputs": { + "foldseek": { + "name": output.name, + "size": stat.st_size, + "mtime_ns": stat.st_mtime_ns, + }, + "mmseqs": None, + }, + }, + ) + lookup = {"name": "alignment_chain_lookup.parquet"} + monkeypatch.setattr( + update_release.tasks, + "_completed_alignment_chain_lookup", + lambda _data_dir: lookup, + ) + monkeypatch.setattr( + update_release.tasks, + "_alignment_input_signatures", + lambda **_kwargs: inputs, + ) + + update_release._rebase_unchanged_alignment_manifests( + tmp_path, + search_db="holo", + repaired_shards=set(), + ) + + assert json.loads(manifest.read_text())["alignment_chain_lookup"] == lookup + + +def test_pred_alignment_repairs_only_changed_queries(tmp_path, monkeypatch): + manifest = tmp_path / update_release.score.MANIFEST_RELATIVE + manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(manifest, index=False) + + def unexpected(*_args, **_kwargs): + raise AssertionError("pred targets do not change with a PDB update") + + monkeypatch.setattr(update_release, "_queries_with_old_target_hits", unexpected) + monkeypatch.setattr(update_release, "_changed_target_database", unexpected) + monkeypatch.setattr(update_release, "_search_changed_targets", unexpected) + + assert update_release._plan_alignment_repairs( + tmp_path, + search_db="pred", + affected={"1abc", "9xyz"}, + scorer_cfg=OmegaConf.create({}), + foldseek_cfg=OmegaConf.create({}), + mmseqs_cfg=OmegaConf.create({}), + scratch_dir=tmp_path / "scratch", + threads=1, + ) == {"1abc"} + + +def test_changed_target_database_reuses_weekly_subdb(tmp_path, monkeypatch): + monkeypatch.setattr( + update_release, + "_scoring_chains", + lambda *_args: pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + } + ), + ) + subdb = tmp_path / "dbs/weekly_delta/subdbs" + exact = subdb / "holo_mmseqs/exact_cluster.json" + exact.parent.mkdir(parents=True) + exact.write_text("{}") + + assert ( + update_release._changed_target_database( + tmp_path, + search_db="holo", + affected={"1abc"}, + ) + == subdb + ) + + +def test_targeted_weekly_repair_replaces_cumulative_delta_targets( + tmp_path, monkeypatch +): + manifest = tmp_path / update_release.score.MANIFEST_RELATIVE + manifest.parent.mkdir(parents=True) + pd.DataFrame({"pdb_id": ["1abc", "2def"]}).to_parquet(manifest, index=False) + shadowed = tmp_path / "manifests/weekly_shadowed_entries.parquet" + shadowed.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame({"pdb_id": ["2def", "3ghi"]}).to_parquet(shadowed, index=False) + target_dir = tmp_path / "changed" + marker = target_dir / "holo_mmseqs/exact_cluster.json" + marker.parent.mkdir(parents=True) + marker.write_text("{}") + monkeypatch.setattr( + update_release, "_changed_target_database", lambda *_args, **_kwargs: target_dir + ) + monkeypatch.setattr(update_release.tasks, "run_batch_searches", lambda **_kw: None) + monkeypatch.setattr( + update_release, "_rebase_unchanged_alignment_manifests", lambda *_a, **_kw: None + ) + replacements = [] + monkeypatch.setattr( + update_release, + "_refresh_alignment_shards", + lambda *_args, **kwargs: replacements.append(kwargs), + ) + + update_release.repair_alignments( + tmp_path, + search_db="holo", + affected={"2def"}, + full_queries=set(), + targeted_queries={"1abc"}, + scorer_cfg=OmegaConf.create({}), + foldseek_cfg=OmegaConf.create({}), + mmseqs_cfg=OmegaConf.create({}), + scratch_dir=tmp_path / "scratch", + threads=1, + batch_size=10, + ) + + assert len(replacements) == 1 + assert replacements[0]["replacement_query_ids"] == {"1abc"} + assert replacements[0]["replacement_target_ids"] == {"2def", "3ghi"} + + +def test_weekly_ccd_refresh_preserves_parity_from_manifest(tmp_path, monkeypatch): + fingerprint_path = tmp_path / "fingerprints/ligands_per_smiles.parquet" + fingerprint_path.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_smiles_id": [1], + "ligand_rdkit_canonical_smiles": ["CCO"], + "fingerprint": [b"fingerprint"], + } + ).to_parquet(fingerprint_path, index=False) + ccd_manifest = tmp_path / "ccd_dbs/ccd_dbs.manifest.json" + ccd_manifest.parent.mkdir() + ccd_manifest.write_text('{"build_parity_scores": true}') + monkeypatch.setattr( + update_release.get_similarity_scores, + "ligand_score_manifest_payload", + lambda **_kwargs: {}, + ) + monkeypatch.setattr( + update_release.tasks, "compute_ligand_fingerprints", lambda **_kwargs: None + ) + monkeypatch.setattr( + update_release, "_refresh_chemical_score_shards", lambda **_kwargs: {} + ) + monkeypatch.setattr( + update_release.tasks, "annotate_ligand_similarity", lambda **_kwargs: None + ) + monkeypatch.setattr( + update_release.tasks, "make_ligand_mmp_pairs", lambda **_kwargs: tmp_path + ) + ccd_calls = [] + monkeypatch.setattr( + update_release.tasks, + "make_ccd_ligand_dbs", + lambda **kwargs: ccd_calls.append(kwargs) or tmp_path / "ccd_dbs", + ) + cfg = OmegaConf.create( + { + "ligand": { + "number_id_col": "ligand_smiles_id", + "minimum_similarity": 30.0, + "cofactor_similarity_threshold": 90.0, + }, + "flow": { + "cluster_metrics": [], + "make_ligands_batch_size": 10, + "skip_specific_stages": [], + }, + } + ) + + update_release.refresh_ligand_chemistry( + tmp_path, cfg=cfg, scratch_dir=tmp_path / "scratch", threads=1 + ) + + assert ccd_calls[0]["build_parity_scores"] is True + + +@pytest.mark.parametrize("resume", [False, True]) +def test_metadata_only_update_finishes_without_alignment_repairs( + tmp_path, monkeypatch, resume +): + plan_dir = tmp_path / "plan" + plan_dir.mkdir() + base = tmp_path / "base" + base.mkdir() + plan = {"data_dir": str(base), "nextgen_root": str(tmp_path / "nextgen")} + write_json_atomic(plan_dir / "plan.json", plan) + entries = pd.DataFrame({"pdb_id": ["1abc"], "action": ["revised"]}) + entries.to_parquet(plan_dir / "entries.parquet", index=False) + config_path = tmp_path / "config.yaml" + config_path.write_text("{}") + validation_root = tmp_path / "validation" + validation_root.mkdir() + workspace = tmp_path / "workspace" + (workspace / "index").mkdir(parents=True) + state_path = workspace / "weekly_update.json" + report = { + "status": "running", + "inputs": update_release._weekly_inputs(plan_dir, config_path, validation_root), + "base_release": str(base), + "affected_pdb_ids": ["1abc"], + "completed_stages": ( + list(update_release._STAGES[:-1]) if resume else ["entries_and_archives"] + ), + } + if resume: + report.update( + search_inputs={"reused_base": True}, + alignments={"full_queries": {"holo": []}}, + scores={"reused_base": True}, + ligand_chemistry={"reused_base": True}, + cluster_assignments={ + "ligand": str(workspace / "index/ligand_clusters.parquet"), + "interface": str(workspace / "index/interface_clusters.parquet"), + }, + ) + write_json_atomic(state_path, report) + monkeypatch.setattr( + update_release, + "_load_configuration", + lambda _path: OmegaConf.create({"scorer": {"sub_databases": ["holo"]}}), + ) + monkeypatch.setattr( + update_release, "load_update_plan", lambda _path: (plan, entries) + ) + monkeypatch.setattr( + update_release, "_unchanged_scoring_entries", lambda *_args: {"1abc"} + ) + monkeypatch.setattr( + update_release, + "_refresh_foldseek_source_manifest", + lambda *_args, **_kwargs: None, + ) + monkeypatch.setattr( + update_release, "_rebase_reused_scoring_artifacts", lambda *_args: None + ) + monkeypatch.setattr( + update_release, + "_load_or_plan_alignment_repairs", + lambda *_args, **_kwargs: pytest.fail("metadata-only updates reuse alignments"), + ) + finalizations = [] + + def finalize_index(*, data_dir, **_kwargs): + finalizations.append(data_dir) + write_json_atomic(data_dir / "index/collation.json", {"status": "complete"}) + + monkeypatch.setattr(update_release.tasks, "finalize_index", finalize_index) + kwargs = { + "validation_root": validation_root, + "config_path": config_path, + "scratch_dir": tmp_path / "scratch", + "threads": 1, + } + + result = update_release.apply_release_update(plan_dir, workspace, **kwargs) + + assert result["status"] == "complete" + assert result["alignment_repair_queries"] == {"holo": []} + assert result["completed_stages"] == list(update_release._STAGES) + assert json.loads(state_path.read_text())["alignment_repair_queries"] == { + "holo": [] + } + assert update_release.apply_release_update(plan_dir, workspace, **kwargs) == result + assert finalizations == [workspace] + + +def test_release_update_runs_only_configured_search_databases(tmp_path, monkeypatch): + plan_dir = tmp_path / "plan" + plan_dir.mkdir() + (plan_dir / "plan.json").write_text("{}") + entries = pd.DataFrame({"pdb_id": ["1abc"], "action": ["revised"]}) + entries.to_parquet(plan_dir / "entries.parquet", index=False) + config_path = tmp_path / "config.yaml" + config_path.write_text("{}") + validation_root = tmp_path / "validation" + validation_root.mkdir() + base = tmp_path / "base" + base.mkdir() + (base / "index").mkdir() + pd.DataFrame({"entry_pdb_id": ["2def"]}).to_parquet( + base / "index/interface_annotation_table.parquet", index=False + ) + workspace = tmp_path / "workspace" + (workspace / "index").mkdir(parents=True) + state_path = workspace / "weekly_update.json" + write_json_atomic( + state_path, + { + "status": "running", + "inputs": update_release._weekly_inputs( + plan_dir, config_path, validation_root + ), + "base_release": str(base), + "affected_pdb_ids": ["1abc"], + "completed_stages": ["entries_and_archives"], + }, + ) + cfg = OmegaConf.create( + { + "scorer": { + "sub_databases": ["holo", "pred"], + "max_query_protein_chains": 30, + "max_query_proper_ligand_chains": 30, + }, + "foldseek": {"max_seqs": 100}, + "mmseqs": {}, + "flow": { + "protein_sequence_cluster_identity": 0.4, + "protein_structure_cluster_lddt": 0.7, + "protein_cluster_coverage": 0.8, + "make_batch_scores_batch_size": 10, + "make_ligand_3d_scores_batch_size": 10, + }, + } + ) + calls: dict[str, list] = { + "overlay": [], + "plan": [], + "alignments": [], + "scores": [], + "interface_repair_queries": [], + } + + monkeypatch.setattr(update_release, "_load_configuration", lambda _path: cfg) + monkeypatch.setattr( + update_release, + "load_update_plan", + lambda _path: ( + {"data_dir": str(base), "nextgen_root": str(tmp_path / "nextgen")}, + entries, + ), + ) + monkeypatch.setattr( + update_release.tasks, + "make_alignment_chain_lookup", + lambda **_kwargs: tmp_path / "lookup.parquet", + ) + monkeypatch.setattr( + update_release.score, "plan_protein_scoring", lambda *_args, **_kwargs: {} + ) + monkeypatch.setattr( + update_release.score, + "make_foldseek_input_manifest", + lambda *_args, **_kwargs: tmp_path / "foldseek.tsv", + ) + monkeypatch.setattr( + update_release.score, + "make_mmseqs_input_fasta", + lambda *_args, **_kwargs: tmp_path / "mmseqs.fasta", + ) + monkeypatch.setattr( + update_release, + "extend_protein_clusters", + lambda **kwargs: tmp_path / f"{kwargs['backend']}.parquet", + ) + monkeypatch.setattr( + update_release, + "_prepare_weekly_search_overlay", + lambda **kwargs: calls["overlay"].append(kwargs["search_databases"]) + or {"1abc"}, + ) + monkeypatch.setattr( + update_release.score, + "plan_linked_apo_scoring", + lambda *_args, **_kwargs: (_ for _ in ()).throw( + AssertionError("apo is not configured") + ), + ) + + def plan_alignments(*_args, search_db, **_kwargs): + calls["plan"].append(search_db) + return {"1abc", "2def"} if search_db == "holo" else {"1abc"} + + def repair_alignments(*_args, search_db, full_queries, **_kwargs): + calls["alignments"].append(search_db) + return full_queries + + monkeypatch.setattr(update_release, "_plan_alignment_repairs", plan_alignments) + monkeypatch.setattr(update_release, "repair_alignments", repair_alignments) + monkeypatch.setattr( + update_release.score, + "finalize_alignment_artifacts", + lambda *_args, **_kwargs: {"status": "complete"}, + ) + monkeypatch.setattr( + update_release, + "repair_holo_scores", + lambda *_args, **_kwargs: calls["scores"].append("holo") or {}, + ) + monkeypatch.setattr( + update_release, + "repair_interface_scores", + lambda *_args, **kwargs: calls["scores"].append("interface") + or calls["interface_repair_queries"].append(kwargs["full_alignment_queries"]) + or {}, + ) + monkeypatch.setattr( + update_release, + "_isolated_ligand_score_export", + lambda *_args, **_kwargs: {}, + ) + monkeypatch.setattr( + update_release, + "repair_apo_scores", + lambda *_args, **_kwargs: (_ for _ in ()).throw( + AssertionError("apo is not configured") + ), + ) + + def repair_non_holo(*_args, search_db, **_kwargs): + calls["scores"].append(search_db) + return {} + + monkeypatch.setattr(update_release, "repair_non_holo_scores", repair_non_holo) + monkeypatch.setattr( + update_release, "_ligand_chemistry_unchanged", lambda *_args: False + ) + monkeypatch.setattr( + update_release, + "refresh_ligand_chemistry", + lambda *_args, **_kwargs: {}, + ) + monkeypatch.setattr( + update_release, + "extend_ligand_clusters", + lambda **_kwargs: pd.DataFrame({"ligand_id": ["1abc__1__1.X"]}), + ) + monkeypatch.setattr( + update_release, + "extend_interface_clusters", + lambda **_kwargs: pd.DataFrame({"system_id": []}), + ) + + def finalize_index(*, data_dir, **_kwargs): + write_json_atomic(data_dir / "index" / "collation.json", {"status": "complete"}) + + monkeypatch.setattr(update_release.tasks, "finalize_index", finalize_index) + + result = update_release.apply_release_update( + plan_dir, + workspace, + validation_root=validation_root, + config_path=config_path, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + assert calls == { + "overlay": [["holo"]], + "plan": ["holo", "pred"], + "alignments": ["holo", "pred"], + "scores": ["holo", "interface", "pred"], + "interface_repair_queries": [{"1abc", "2def"}], + } + assert result["alignments"]["full_queries"] == { + "holo": ["1abc"], + "pred": ["1abc"], + } + assert set(result["scores"]) == {"ligand", "interface", "ligand_export", "pred"} diff --git a/tests/data/pipeline/test_updates.py b/tests/data/pipeline/test_updates.py new file mode 100644 index 000000000..66968bfd7 --- /dev/null +++ b/tests/data/pipeline/test_updates.py @@ -0,0 +1,350 @@ +# Copyright (c) 2026, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +import gzip +import json +import sys + +import pandas as pd +import pytest + +from plinder.data.pipeline import updates +from plinder.data.pipeline.ingest import load_manifest + + +def _json_gz(path, value): + path.parent.mkdir(parents=True, exist_ok=True) + with gzip.open(path, "wt") as handle: + json.dump(value, handle) + + +def _cif(root, pdb_id, revision): + path = ( + root + / "data/entries/divided" + / pdb_id[1:3] + / f"pdb_0000{pdb_id}" + / f"pdb_0000{pdb_id}_xyz-enrich.cif.gz" + ) + path.parent.mkdir(parents=True, exist_ok=True) + with gzip.open(path, "wt") as handle: + handle.write( + f"data_{pdb_id}\nloop_\n" + "_pdbx_audit_revision_history.ordinal\n" + "_pdbx_audit_revision_history.data_content_type\n" + "_pdbx_audit_revision_history.major_revision\n" + "_pdbx_audit_revision_history.minor_revision\n" + f"1 'Structure model' {revision[0]} {revision[1]}\n" + "2 'Structure factors' 99 99\n#\n" + ) + return path + + +def _sources(rows): + return pd.DataFrame(rows, columns=["entry_pdb_id", *updates.REVISION_COLUMNS]) + + +@pytest.fixture +def inputs(tmp_path): + release = tmp_path / "release" + (release / "index").mkdir(parents=True) + _sources( + [ + ("1abc", 1, 0), + ("2abc", 1, 0), + ("3abc", 1, 0), + ("4abc", 1, 0), + ] + ).to_parquet(release / "index/entry_sources.parquet", index=False) + root = tmp_path / "nextgen" + revisions = {"1abc": (1, 0), "2abc": (1, 1), "3abc": (2, 0), "5abc": (1, 0)} + _json_gz( + root / "holdings/current_file_holdings.json.gz", + { + f"pdb_0000{key}": {"mmcif": [f"/pdb_nextgen/{key}.cif.gz"]} + for key in revisions + }, + ) + _json_gz( + root / "holdings/released_structures_last_modified_dates.json.gz", + {f"pdb_0000{key}": "2026-06-01T00:00:00+00:00" for key in revisions}, + ) + for key, revision in revisions.items(): + _cif(root, key, revision) + obsolete = tmp_path / "obsolete.dat" + obsolete.write_text( + " LIST OF OBSOLETE COORDINATE ENTRIES AND SUCCESSORS\n" + "OBSLTE 01-JUN-26 4ABC 5ABC\n" + ) + return {"data_dir": release, "nextgen_root": root, "obsolete_path": obsolete} + + +def _bytes(root): + return { + str(path.relative_to(root)): path.read_bytes() + for path in root.rglob("*") + if path.is_file() + } + + +def test_plan_classifies_entries_and_both_search_directions(inputs, tmp_path): + before = _bytes(inputs["data_dir"]) + output = tmp_path / "plan" + plan = updates.plan_update(**inputs, output_dir=output, threads=2) + assert plan["status"] == "ready" + assert plan["counts"] == {"added": 1, "revised": 2, "obsolete": 1, "unchanged": 1} + assert load_manifest(output / "ingest.txt") == ["2abc", "3abc", "5abc"] + assert load_manifest(output / "remove.txt") == ["4abc"] + assert load_manifest(output / "invalidate.txt") == ["2abc", "3abc", "4abc"] + assert load_manifest(output / "active.txt") == ["1abc", "2abc", "3abc", "5abc"] + assert load_manifest(output / "unchanged.txt") == ["1abc"] + pairs = set() + for work in plan["work"]["searches"]: + pairs.update( + (q, t) + for q in load_manifest(output / work["queries"]) + for t in load_manifest(output / work["targets"]) + ) + active = set(load_manifest(output / "active.txt")) + changed = set(load_manifest(output / "ingest.txt")) + assert pairs == { + (q, t) for q in active for t in active if q in changed or t in changed + } + report = pd.read_parquet(output / "entries.parquet").set_index("pdb_id") + assert list(report.loc["4abc", "replacement_pdb_ids"]) == ["5abc"] + assert pd.read_csv(output / "entries.tsv", sep="\t").shape[0] == 5 + assert json.loads((output / "plan.json").read_text()) == plan + assert before == _bytes(inputs["data_dir"]) + + +def test_plan_refreshes_unchanged_entry_without_new_revision(inputs, tmp_path): + output = tmp_path / "refresh_plan" + plan = updates.plan_update( + **inputs, + output_dir=output, + pdb_ids=["1abc"], + refresh_pdb_ids=["1ABC"], + ) + assert plan["status"] == "ready" + assert plan["refresh_pdb_ids"] == ["1abc"] + assert load_manifest(output / "ingest.txt") == ["1abc"] + assert load_manifest(output / "invalidate.txt") == ["1abc"] + row = pd.read_parquet(output / "entries.parquet").iloc[0] + assert row.action == "revised" + assert row.reason == "annotation refresh" + assert row.previous_major_revision == row.current_major_revision == 1 + assert row.previous_minor_revision == row.current_minor_revision == 0 + + +def test_obsolete_preserves_multiple_successors_and_withdrawals(tmp_path): + path = tmp_path / "obsolete.dat" + path.write_text( + " LIST OF OBSOLETE COORDINATE ENTRIES AND SUCCESSORS\n" + "OBSLTE 01-JUN-26 1ABC 2ABC 3ABC\n" + "OBSLTE 01-JUN-26 1ABC 4ABC\n" + "OBSLTE 01-JUN-26 5ABC\n" + ) + assert updates.read_obsolete(path) == { + "1abc": ["2abc", "3abc", "4abc"], + "5abc": [], + } + + +@pytest.mark.parametrize("line", ["OBSLTE", "OBSLTE 01-JUN-26", "OBSLTE 01-JUN-26 BAD"]) +def test_malformed_obsolete_record_fails(tmp_path, line): + path = tmp_path / "obsolete.dat" + path.write_text(line) + with pytest.raises(ValueError): + updates.read_obsolete(path) + + +@pytest.mark.parametrize( + "problem", ["absent", "conflict", "older", "missing_cif", "missing_revision"] +) +def test_source_problems_block_plan_without_removal_lists(inputs, tmp_path, problem): + if problem == "absent": + inputs["obsolete_path"].write_text("") + elif problem == "conflict": + with inputs["obsolete_path"].open("a") as handle: + handle.write("OBSLTE 01-JUN-26 1ABC\n") + elif problem == "older": + _cif(inputs["nextgen_root"], "1abc", (0, 9)) + elif problem == "missing_cif": + _cif(inputs["nextgen_root"], "1abc", (1, 0)).unlink() + else: + path = _cif(inputs["nextgen_root"], "1abc", (1, 0)) + with gzip.open(path, "wt") as handle: + handle.write("data_1abc\n_entry.id 1abc\n") + output = tmp_path / "blocked" + plan = updates.plan_update(**inputs, output_dir=output) + assert plan["status"] == "blocked" + assert plan["counts"]["blocked"] == 1 + assert not list(output.glob("*.txt")) + assert ( + pd.read_parquet(output / "entries.parquet") + .query("action == 'blocked'") + .reason.str.len() + .gt(0) + .all() + ) + + +def test_null_release_revision_blocks(inputs, tmp_path): + path = inputs["data_dir"] / "index/entry_sources.parquet" + sources = pd.read_parquet(path) + sources.loc[0, updates.REVISION_COLUMNS[0]] = None + sources.to_parquet(path, index=False) + plan = updates.plan_update(**inputs, output_dir=tmp_path / "plan") + assert plan["status"] == "blocked" + + +def test_snapshot_cache_reuses_only_unchanged_successful_reads( + inputs, tmp_path, monkeypatch +): + root = inputs["nextgen_root"] + snapshot = updates.read_snapshot(root) + cache = tmp_path / "snapshot.parquet" + snapshot.loc[snapshot.entry_pdb_id == "2abc", "error"] = "previous read failed" + snapshot.loc[snapshot.entry_pdb_id == "3abc", "last_modified"] = "older timestamp" + snapshot.to_parquet(cache, index=False) + original = updates._read_revision + calls = [] + + def read(path): + calls.append(path.parent.name) + return original(path) + + monkeypatch.setattr(updates, "_read_revision", read) + new = updates.read_snapshot(root, previous_snapshot=cache, threads=1) + assert calls == ["pdb_00002abc", "pdb_00003abc"] + assert new.error.isna().all() + + +def test_inventory_cache_does_not_mark_unapplied_changes_complete(inputs, tmp_path): + first = tmp_path / "first" + plan = updates.plan_update(**inputs, output_dir=first) + second = tmp_path / "second" + repeated = updates.plan_update( + **inputs, output_dir=second, previous_snapshot=first / "snapshot.parquet" + ) + assert repeated == plan + pd.testing.assert_frame_equal( + pd.read_parquet(first / "entries.parquet"), + pd.read_parquet(second / "entries.parquet"), + ) + + +def test_no_changes_after_release_matches_snapshot(inputs, tmp_path): + snapshot = updates.read_snapshot(inputs["nextgen_root"]) + snapshot[["entry_pdb_id", *updates.REVISION_COLUMNS]].to_parquet( + inputs["data_dir"] / "index/entry_sources.parquet", + index=False, + ) + plan = updates.plan_update(**inputs, output_dir=tmp_path / "plan") + assert plan["status"] == "no_changes" + assert plan["counts"] == {"unchanged": 4} + assert plan["work"]["refresh"] == [] + assert load_manifest(tmp_path / "plan/ingest.txt") == [] + + +def test_removal_only_plan(inputs, tmp_path): + plan = updates.plan_update(**inputs, output_dir=tmp_path / "plan", pdb_ids=["4ABC"]) + assert plan["status"] == "ready" + assert plan["scope"] == ["4abc"] + assert plan["counts"] == {"obsolete": 1} + assert load_manifest(tmp_path / "plan/ingest.txt") == [] + assert load_manifest(tmp_path / "plan/remove.txt") == ["4abc"] + + +def test_duplicate_source_ids_are_rejected(inputs, tmp_path): + path = inputs["data_dir"] / "index/entry_sources.parquet" + sources = pd.read_parquet(path) + pd.concat([sources, sources.iloc[:1]]).to_parquet(path, index=False) + with pytest.raises(ValueError, match="duplicate"): + updates.plan_update(**inputs, output_dir=tmp_path / "plan") + assert not (tmp_path / "plan").exists() + + +def test_plan_pins_resolved_snapshot_root(inputs, tmp_path): + alias = tmp_path / "latest" + alias.symlink_to(inputs["nextgen_root"], target_is_directory=True) + inputs["nextgen_root"] = alias + plan = updates.plan_update(**inputs, output_dir=tmp_path / "plan") + assert plan["nextgen_root"] == str(alias.resolve()) + assert str(alias) not in plan["inputs"]["holdings"]["path"] + + +def test_do_not_overwrite_release_or_existing_plan(inputs, tmp_path): + with pytest.raises(ValueError, match="outside"): + updates.plan_update(**inputs, output_dir=inputs["data_dir"] / "plan") + output = tmp_path / "plan" + updates.plan_update(**inputs, output_dir=output) + before = _bytes(output) + with pytest.raises(FileExistsError): + updates.plan_update(**inputs, output_dir=output) + assert before == _bytes(output) + + +def test_cli_blocked_exit_and_report(inputs, tmp_path, monkeypatch, capsys): + inputs["obsolete_path"].write_text("") + monkeypatch.setattr( + sys, + "argv", + [ + "updates", + str(inputs["data_dir"]), + str(tmp_path / "plan"), + "--nextgen-root", + str(inputs["nextgen_root"]), + "--obsolete", + str(inputs["obsolete_path"]), + "--threads", + "1", + ], + ) + with pytest.raises(SystemExit) as exc: + updates.main() + assert exc.value.code == 1 + assert json.loads(capsys.readouterr().out)["status"] == "blocked" + + +def test_changed_catalogue_during_read_does_not_write_plan( + inputs, tmp_path, monkeypatch +): + original = updates.read_snapshot + + def read(*args, **kwargs): + frame = original(*args, **kwargs) + inputs["obsolete_path"].write_text("") + return frame + + monkeypatch.setattr(updates, "read_snapshot", read) + with pytest.raises(RuntimeError, match="catalogues changed"): + updates.plan_update(**inputs, output_dir=tmp_path / "plan") + assert not (tmp_path / "plan").exists() + + +def test_missing_timestamp_always_reads_revision(inputs, tmp_path, monkeypatch): + root = inputs["nextgen_root"] + cached = updates.read_snapshot(root) + path = tmp_path / "cache.parquet" + cached.to_parquet(path, index=False) + _json_gz(root / "holdings/released_structures_last_modified_dates.json.gz", {}) + original = updates._read_revision + calls = [] + + def read(path): + calls.append(path) + return original(path) + + monkeypatch.setattr(updates, "_read_revision", read) + snapshot = updates.read_snapshot(root, previous_snapshot=path) + assert len(calls) == 4 + assert snapshot.last_modified.isna().all() + + +def test_empty_scope_is_not_interpreted_as_all_entries(inputs, tmp_path): + plan = updates.plan_update(**inputs, output_dir=tmp_path / "empty", pdb_ids=[]) + assert plan["status"] == "no_changes" + assert plan["counts"] == {} + assert pd.read_parquet(tmp_path / "empty/entries.parquet").empty diff --git a/tests/data/pipeline/test_utils.py b/tests/data/pipeline/test_utils.py index ee0978c69..f7eee928d 100644 --- a/tests/data/pipeline/test_utils.py +++ b/tests/data/pipeline/test_utils.py @@ -1,19 +1,24 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +from types import SimpleNamespace + +import pandas as pd import pytest + +from plinder.core.scores.metrics import CHEMICAL_CLUSTER_SUMMARY_COLUMNS from plinder.data.pipeline import utils -_ENTRY = """ -{{ - "pdb_id": "{pdb_id}", - "release_date": "2002-11-29", - "oligomeric_state": "monomeric", - "determination_method": "X-RAY DIFFRACTION", - "keywords": "MEMBRANE PROTEIN", - "pH": "8", - "resolution": 2.7 -}} -""".format + +def _write_component_labels(tmp_path, metric, threshold, nodes, labels=None): + path = ( + tmp_path + / "ligand_clusters/reductions" + / f"metric={metric}/labels/directed=false/threshold={threshold}.parquet" + ) + path.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + {"ligand_id": nodes, "label": labels or [f"c{i}" for i in range(len(nodes))]} + ).to_parquet(path, index=False) @pytest.mark.parametrize( @@ -31,55 +36,17 @@ def test_should_run_stage(funcname, run, skip, expect): assert utils.should_run_stage(funcname, run, skip) == expect -@pytest.mark.parametrize( - "expect", - [ - (False), - (True), - ], -) -def test_entry_exists(expect, tmp_path): - path = tmp_path / "aa" / "aaaa.json" - path.parent.mkdir(parents=True) - if expect: - path.write_text("") - assert ( - utils.entry_exists( - entry_dir=tmp_path, - pdb_id="aaaa", +def test_skipped_scatter_keeps_foreach_join_reachable() -> None: + class Pipeline: + cfg = SimpleNamespace( + flow=SimpleNamespace(run_specific_stages=["other"], skip_specific_stages=[]) ) - == expect - ) + @utils.ingest_flow_control + def scatter_example(self): + raise AssertionError("skipped scatter must not execute") -def test_load_entries(tmp_path): - a = tmp_path / "raw_entries" / "aa" / "aaaa.json" - b = tmp_path / "raw_entries" / "bb" / "bbbb.json" - a.parent.mkdir(parents=True) - b.parent.mkdir(parents=True) - a.write_text(_ENTRY(pdb_id="aaaa")) - b.write_text(_ENTRY(pdb_id="bbbb")) - ret = utils.load_entries( - data_dir=tmp_path, - pdb_ids=["aaaa", "bbbb"], - ) - assert len(ret) == 2 - - -@pytest.mark.parametrize( - "kwargs, expect", - [ - ({}, 2), - ({"two_char_codes": ["2g"]}, 2), - ({"pdb_ids": ["22gs"]}, 1), - ], -) -def test_load_entries_from_zips(kwargs, expect, tmp_path, entry_zip): - zip_dir = tmp_path / "entries" - zip_dir.mkdir(parents=True) - (zip_dir / entry_zip.name).write_bytes(entry_zip.read_bytes()) - entries = utils.load_entries_from_zips(data_dir=tmp_path, **kwargs) - assert len(entries) == expect + assert Pipeline().scatter_example() == [[]] @pytest.mark.parametrize( @@ -93,35 +60,389 @@ def test_hash_contents(contents): utils.hash_contents(contents) +def test_comparability_merge_reuses_complete_collated_column(tmp_path): + index = pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X", "1aaa__1__1.Y", None], + "system_type": ["holo", "holo", "apo"], + "ligand_is_proper": [True, False, False], + "ligand_is_shape_comparable": [True, True, None], + } + ) + + result = utils.add_ligand_3d_score_ability_column( + index=index, + data_dir=tmp_path, + ) + + assert result["ligand_is_shape_comparable"].tolist() == [True, False, False] + assert str(result["ligand_is_shape_comparable"].dtype) == "boolean" + + +def test_finalize_index_writes_local_clusters_to_sidecar(tmp_path): + index_dir = tmp_path / "index" + directed_cover_file = ( + tmp_path + / "ligand_sampling/directed_set_cover/metric=pli_qcov" + / "threshold=100.parquet" + ) + tanimoto_cover_file = ( + tmp_path + / "ligand_sampling/set_cover/metric=tanimoto_similarity_ecfp4_1024" + / "threshold=90.parquet" + ) + index_dir.mkdir(parents=True) + directed_cover_file.parent.mkdir(parents=True) + tanimoto_cover_file.parent.mkdir(parents=True) + pd.DataFrame( + { + "entry_pdb_id": ["1aaa", "1aaa"], + "system_id": ["1aaa__1__1.A__1.X", "1aaa__2__1.A__1.X"], + "system_id_no_biounit": ["1aaa__1.A__1.X", "1aaa__1.A__1.X"], + "system_biounit_id": ["1", "2"], + "system_type": ["holo", "holo"], + "ligand_id": ["1aaa__1__1.X", "1aaa__2__1.X"], + "ligand_is_proper": [True, False], + "ligand_smiles": ["CCO", "CCO"], + "ligand_neighboring_residues": [["1.A:10", "1.A:11"], None], + "ligand__members": [{"1.X": [1]}, {"2.X": [1]}], + "system_pass_criteria": [None, None], + "ligand_tanimoto_ecfp4_1024_90_cluster": ["legacy", "legacy"], + "ligand_tanimoto_ecfp4_1024_90_cluster_num_pdb_ids": [1, 1], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["CCO"], + "ligand_smiles_id": [0], + "ligand_is_cofactor_like": [False], + } + ).to_parquet(fingerprint_dir / "ligand_similarity_annotations.parquet", index=False) + ligand_dir = tmp_path / "ligands" + ligand_dir.mkdir() + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "ligand_is_shape_comparable": [True], + } + ).to_parquet(ligand_dir / "part.parquet", index=False) + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "centroid_ligand_id": ["1aaa__1__1.X"], + "similarity_to_centroid": [100.0], + "coverage_count": [1], + "coverage_fraction": [1.0], + "label": ["d0"], + "metric": ["pli_qcov"], + "threshold": [100], + "directed": [True], + } + ).to_parquet(directed_cover_file, index=False) + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "centroid_ligand_id": ["1aaa__1__1.X"], + "label": ["t0"], + "metric": ["tanimoto_similarity_ecfp4_1024"], + "cluster": ["set_cover"], + "threshold": [90], + "directed": [False], + } + ).to_parquet(tanimoto_cover_file, index=False) + _write_component_labels(tmp_path, "tanimoto_similarity_ecfp4_1024", 90, ["0"]) + _write_component_labels(tmp_path, "pli_qcov", 100, ["1aaa__1__1.X"]) + arrow_finalized = utils.finalize_index(data_dir=tmp_path) + assert isinstance( + arrow_finalized["ligand_neighboring_residues"].dtype, pd.ArrowDtype + ) + assert arrow_finalized["ligand_neighboring_residues"].iloc[0] == [ + "1.A:10", + "1.A:11", + ] + assert pd.isna(arrow_finalized["ligand_neighboring_residues"].iloc[1]) + finalized = pd.read_parquet(index_dir / "annotation_table.parquet") + assert "ligand__members" not in finalized + assert "system_pass_criteria" not in finalized + clusters = pd.read_parquet(index_dir / "ligand_clusters.parquet") + directed_labels = clusters["pli_qcov__100__ligand__directed_set_cover"] + assert directed_labels.iloc[0] == "d0" + assert pd.isna(directed_labels.iloc[1]) + centroid_flags = clusters["pli_qcov__100__ligand__directed_set_cover__is_centroid"] + assert bool(centroid_flags.iloc[0]) + assert pd.isna(centroid_flags.iloc[1]) + coverage_counts = clusters[ + "pli_qcov__100__ligand__directed_set_cover__coverage_count" + ] + coverage_fractions = clusters[ + "pli_qcov__100__ligand__directed_set_cover__coverage_fraction" + ] + assert coverage_counts.iloc[0] == 1 + assert coverage_fractions.iloc[0] == pytest.approx(1.0) + assert pd.isna(coverage_counts.iloc[1]) + assert pd.isna(coverage_fractions.iloc[1]) + tanimoto_column = "tanimoto_similarity_ecfp4_1024__90__ligand__set_cover" + assert clusters[tanimoto_column].tolist()[0] == "t0" + assert pd.isna(clusters[tanimoto_column].iloc[1]) + assert bool(clusters[f"{tanimoto_column}__is_centroid"].iloc[0]) + assert clusters["ligand_tanimoto_ecfp4_1024_90_cluster"].iloc[0] == "t0" + assert pd.isna(clusters["ligand_tanimoto_ecfp4_1024_90_cluster"].iloc[1]) + assert clusters["ligand_tanimoto_ecfp4_1024_90_cluster_num_pdb_ids"].iloc[0] == 1 + assert finalized.loc[0, "ligand_smiles_id"] == 0 + assert pd.isna(finalized.loc[1, "ligand_smiles_id"]) + assert finalized["ligand_is_shape_comparable"].tolist() == [True, False] + assert "uniqueness" not in finalized.columns + assert not any("set_cover" in column for column in finalized) + assert "ligand_tanimoto_ecfp4_1024_90_cluster" not in finalized + + +def test_finalize_index_preserves_annotation_when_staging_fails(tmp_path, monkeypatch): + index_dir = tmp_path / "index" + index_dir.mkdir(parents=True) + index_path = index_dir / "annotation_table.parquet" + original = pd.DataFrame( + { + "entry_pdb_id": ["1aaa"], + "system_id": ["1aaa__1__1.A__1.X"], + "system_type": ["holo"], + "ligand_id": ["1aaa__1__1.X"], + "ligand_is_proper": [False], + "ligand_smiles": [None], + "ligand_is_shape_comparable": [False], + } + ) + original.to_parquet(index_path, index=False) + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": pd.Series(dtype="string"), + "ligand_smiles_id": pd.Series(dtype="Int32"), + "ligand_is_cofactor_like": pd.Series(dtype="boolean"), + } + ).to_parquet( + fingerprint_dir / "ligand_similarity_annotations.parquet", + index=False, + ) + + original_to_parquet = pd.DataFrame.to_parquet + + def fail_cluster_staging(frame, path, *args, **kwargs): + if path.name == "ligand_clusters.tmp.parquet": + raise OSError("staging failed") + return original_to_parquet(frame, path, *args, **kwargs) + + monkeypatch.setattr(pd.DataFrame, "to_parquet", fail_cluster_staging) + + with pytest.raises(OSError, match="staging failed"): + utils.finalize_index(data_dir=tmp_path) + + pd.testing.assert_frame_equal(pd.read_parquet(index_path), original) + assert not (index_dir / "annotation_table.tmp.parquet").exists() + + +def test_finalize_index_uses_weekly_cluster_assignments(tmp_path, monkeypatch): + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1aaa"], + "system_id": ["1aaa__1__1.A__1.X"], + "system_type": ["holo"], + "ligand_id": ["1aaa__1__1.X"], + "ligand_is_proper": [False], + "ligand_smiles": [None], + "ligand_is_shape_comparable": [False], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + fingerprints = tmp_path / "fingerprints" + fingerprints.mkdir() + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": pd.Series(dtype="string"), + "ligand_smiles_id": pd.Series(dtype="Int32"), + } + ).to_parquet(fingerprints / "ligand_similarity_annotations.parquet", index=False) + assignment = tmp_path / "weekly.parquet" + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "pocket_qcov__50__ligand__directed_set_cover": ["fixed"], + } + ).to_parquet(assignment, index=False) + monkeypatch.setattr( + utils, + "build_ligand_cluster_table", + lambda **_kwargs: (_ for _ in ()).throw(AssertionError("full cover rebuilt")), + ) + + utils.finalize_index(data_dir=tmp_path, weekly_ligand_clusters=assignment) + + clusters = pd.read_parquet(index_dir / "ligand_clusters.parquet") + assert clusters["pocket_qcov__50__ligand__directed_set_cover"].tolist() == ["fixed"] + + +def test_cluster_index_rejects_non_tanimoto_set_cover(tmp_path): + cover_file = ( + tmp_path / "ligand_sampling/set_cover/metric=pli_qcov" / "threshold=100.parquet" + ) + cover_file.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "centroid_ligand_id": ["1aaa__1__1.X"], + "label": ["c0"], + } + ).to_parquet(cover_file, index=False) + index = pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X"], + "system_type": ["holo"], + "ligand_is_proper": [True], + "ligand_smiles_id": [0], + } + ) + + with pytest.raises(ValueError, match="invalid ligand set-cover modes"): + utils.build_ligand_cluster_table(index=index, data_dir=tmp_path) + + @pytest.mark.parametrize( - "two_char_codes, expect", - [ - (["aa", "bb"], 2), - (["aa"], 1), - ([], 2), - (None, 2), - ], + "metric, column", sorted(CHEMICAL_CLUSTER_SUMMARY_COLUMNS.items()) ) -def test_get_local_contents(two_char_codes, expect, tmp_path): - a = tmp_path / "aa" / "aaaa" / "aaaa.json" - b = tmp_path / "bb" / "bbbb" / "bbbb.json" - a.parent.mkdir(parents=True) - b.parent.mkdir(parents=True) - a.write_text(_ENTRY(pdb_id="aaaa")) - b.write_text(_ENTRY(pdb_id="bbbb")) - contents = utils.get_local_contents( - data_dir=tmp_path, - two_char_codes=two_char_codes, +def test_chemical_90_set_cover_counts_distinct_pdb_ids(tmp_path, metric, column): + cover_file = ( + tmp_path / f"ligand_sampling/set_cover/metric={metric}" / "threshold=90.parquet" + ) + cover_file.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["l1", "l2", "l3"], + "centroid_ligand_id": ["l1", "l1", "l3"], + "label": ["c0", "c0", "c1"], + } + ).to_parquet(cover_file, index=False) + index = pd.DataFrame( + { + "entry_pdb_id": ["1aaa", "2bbb", "1aaa"], + "ligand_id": ["l1", "l2", "l3"], + "system_type": ["holo", "holo", "holo"], + "ligand_is_proper": [True, True, True], + "ligand_smiles_id": [0, 1, 2], + } ) - assert len(contents) == expect + _write_component_labels(tmp_path, metric, 90, ["0", "1", "2"]) + result = utils.build_ligand_cluster_table(index=index, data_dir=tmp_path) + + assert result[column].tolist() == [ + "c0", + "c0", + "c1", + ] + assert result[f"{column}_num_pdb_ids"].tolist() == [ + 2, + 2, + 1, + ] + + +def test_cluster_index_marks_only_directed_cover_centroids(tmp_path): + cover_file = ( + tmp_path + / "ligand_sampling/directed_set_cover/metric=pli_qcov" + / "threshold=50.parquet" + ) + cover_file.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["l1", "l2"], + "label": ["d0", "d0"], + "centroid_ligand_id": ["l2", "l2"], + "coverage_count": [1, 2], + "coverage_fraction": [0.5, 1.0], + } + ).to_parquet(cover_file, index=False) + index = pd.DataFrame( + { + "ligand_id": ["l1", "l2", "not-eligible"], + "system_type": ["holo", "holo", "apo"], + "ligand_is_proper": [True, True, False], + "ligand_smiles_id": [0, 1, pd.NA], + } + ) + _write_component_labels(tmp_path, "pli_qcov", 50, ["l1", "l2"], ["c0", "c0"]) + + result = utils.build_ligand_cluster_table(index=index, data_dir=tmp_path) + + label_column = "pli_qcov__50__ligand__directed_set_cover" + centroid_column = f"{label_column}__is_centroid" + assert result[label_column].tolist()[:2] == ["d0", "d0"] + assert result[centroid_column].tolist()[:2] == [False, True] + assert pd.isna(result.loc[2, centroid_column]) + assert str(result[centroid_column].dtype) == "boolean" + count_column = f"{label_column}__coverage_count" + fraction_column = f"{label_column}__coverage_fraction" + assert result[count_column].tolist()[:2] == [1, 2] + assert result[fraction_column].tolist()[:2] == [0.5, 1.0] + assert pd.isna(result.loc[2, count_column]) + assert pd.isna(result.loc[2, fraction_column]) + assert str(result[count_column].dtype) == "Int32" + assert str(result[fraction_column].dtype) == "Float32" + + +def test_ligand_similarity_rejects_stale_proper_smiles_universe(tmp_path): + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["CC"], + "ligand_smiles_id": [0], + } + ).to_parquet( + fingerprint_dir / "ligand_similarity_annotations.parquet", + index=False, + ) + index = pd.DataFrame( + { + "system_type": ["holo", "holo"], + "ligand_is_proper": [True, True], + "ligand_smiles": ["CC", "CCC"], + } + ) + + with pytest.raises(ValueError, match="proper holo SMILES universe"): + utils.add_ligand_similarity_columns(index=index, data_dir=tmp_path) + + +def test_ligand_similarity_reuses_matching_artifact_after_targeted_repair( + tmp_path, +): + fingerprint_dir = tmp_path / "fingerprints" + index_dir = tmp_path / "index" + fingerprint_dir.mkdir() + index_dir.mkdir() + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["CC"], + "ligand_smiles_id": [0], + } + ).to_parquet( + fingerprint_dir / "ligand_similarity_annotations.parquet", + index=False, + ) + (index_dir / "collation.json").write_text( + '{"status": "requires_downstream_repair"}' + ) + index = pd.DataFrame( + { + "system_type": ["holo"], + "ligand_is_proper": [True], + "ligand_smiles": ["CC"], + } + ) -def test_get_local_contents_pdb_ids(tmp_path): - a = tmp_path / "aa" / "pdb_0000aaaa" / "aaaa.json" - b = tmp_path / "bb" / "pdb_0000bbbb" / "bbbb.json" - a.parent.mkdir(parents=True) - b.parent.mkdir(parents=True) - a.write_text(_ENTRY(pdb_id="aaaa")) - b.write_text(_ENTRY(pdb_id="bbbb")) - contents = utils.get_local_contents(data_dir=tmp_path, as_four_char_ids=True) - assert contents == ["aaaa", "bbbb"] + result = utils.add_ligand_similarity_columns(index=index, data_dir=tmp_path) + assert result["ligand_smiles_id"].tolist() == [0] diff --git a/tests/data/pipeline/test_weekly_clusters.py b/tests/data/pipeline/test_weekly_clusters.py new file mode 100644 index 000000000..3f695b02d --- /dev/null +++ b/tests/data/pipeline/test_weekly_clusters.py @@ -0,0 +1,185 @@ +from pathlib import Path + +import pandas as pd + +from plinder.data.pipeline.weekly_clusters import ( + _best_representatives, + extend_interface_clusters, + extend_ligand_clusters, +) + + +def test_weekly_assignment_keeps_qualifying_previous_representative(): + scores = pd.DataFrame( + { + "query_node": ["new", "new"], + "target_node": ["first", "second"], + "similarity": [99, 91], + } + ) + representatives = pd.DataFrame( + {"centroid": ["first", "second"], "label": ["a", "b"]} + ) + result = _best_representatives( + scores, + representatives, + threshold=90, + directed=True, + previous_labels=pd.Series({"new": "b"}), + ) + assert result.iloc[0]["label"] == "b" + + +def test_weekly_ligands_join_existing_representatives(tmp_path: Path): + base = tmp_path / "base" + updated = tmp_path / "updated" + (base / "index").mkdir(parents=True) + (updated / "index").mkdir(parents=True) + (updated / "exports/ligand_similarity_scores").mkdir(parents=True) + (updated / "ligand_scores").mkdir() + (updated / "mhfp6_scores").mkdir() + (updated / "fingerprints").mkdir() + direct_column = "pocket_qcov__90__ligand__directed_set_cover" + direct_component = "pocket_qcov__90__ligand__reciprocal_component" + shape_column = "sucos_shape_pocket_qcov__90__ligand__directed_set_cover" + chemical_column = "tanimoto_similarity_ecfp4_1024__90__ligand__set_cover" + chemical_component = ( + "tanimoto_similarity_ecfp4_1024__90__ligand__reciprocal_component" + ) + summary = "ligand_tanimoto_ecfp4_1024_90_cluster" + pd.DataFrame( + { + "ligand_id": ["1aaa__1__1.X", "2bbb__1__1.X"], + direct_column: ["c0", "c1"], + direct_component: ["r0", "r1"], + f"{direct_column}__is_centroid": [True, True], + f"{direct_column}__coverage_count": [2, 1], + f"{direct_column}__coverage_fraction": [1.0, 1.0], + shape_column: ["c0", "c1"], + f"{shape_column}__is_centroid": [True, True], + chemical_column: ["t0", "t1"], + chemical_component: ["u0", "u1"], + f"{chemical_column}__is_centroid": [True, True], + summary: ["t0", "t1"], + f"{summary}_num_pdb_ids": [1, 1], + } + ).to_parquet(base / "index/ligand_clusters.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1aaa", "2bbb", "3ccc"], + "ligand_id": ["1aaa__1__1.X", "2bbb__1__1.X", "3ccc__1__1.X"], + "ligand_smiles": ["C", "CC", "CCC"], + "ligand_is_proper": [True, True, True], + "system_type": ["holo", "holo", "holo"], + } + ).to_parquet(updated / "index/annotation_table.parquet", index=False) + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["C", "CC", "CCC"], + "ligand_smiles_id": [0, 1, 2], + } + ).to_parquet( + updated / "fingerprints/ligand_similarity_annotations.parquet", index=False + ) + pd.DataFrame( + { + "query_ligand_id": ["3ccc__1__1.X"], + "target_ligand_id": ["1aaa__1__1.X"], + "pocket_qcov": pd.Series([100], dtype="int8"), + "pli_qcov": [70], + "sucos_shape": pd.Series([100], dtype="int8"), + } + ).to_parquet(updated / "exports/ligand_similarity_scores/cc.parquet", index=False) + pd.DataFrame( + { + "query_ligand_id": [2], + "target_ligand_id": [0], + "tanimoto_similarity_ecfp4_1024": [96.0], + } + ).to_parquet(updated / "ligand_scores/added.parquet", index=False) + + result = extend_ligand_clusters( + base=base, data_dir=updated, affected={"3ccc"} + ).set_index("ligand_id") + + assert result.at["3ccc__1__1.X", direct_column] == "c0" + assert result.at["3ccc__1__1.X", shape_column] == "c0" + assert result.at["3ccc__1__1.X", chemical_column] == "t0" + assert pd.isna(result.at["3ccc__1__1.X", direct_component]) + assert pd.isna(result.at["3ccc__1__1.X", chemical_component]) + assert result.at["1aaa__1__1.X", direct_component] == "r0" + assert not result.at["3ccc__1__1.X", f"{direct_column}__is_centroid"] + assert pd.isna(result.at["3ccc__1__1.X", f"{direct_column}__coverage_count"]) + assert result.at["1aaa__1__1.X", f"{summary}_num_pdb_ids"] == 2 + + +def test_weekly_interfaces_join_existing_whole_and_side_covers(tmp_path: Path): + base = tmp_path / "base" + updated = tmp_path / "updated" + (base / "index").mkdir(parents=True) + (updated / "index").mkdir(parents=True) + (updated / "interface_scores").mkdir() + whole = "interface_qcov__90__directed_set_cover" + whole_component = "interface_qcov__90__reciprocal_component" + side = "interface_side_qcov__90__chain_1_directed_set_cover" + side_component = "interface_side_qcov__90__chain_1_reciprocal_component" + side_two = "interface_side_qcov__90__chain_2_directed_set_cover" + old = "1aaa__1__1.A--1.B" + new = "2bbb__1__1.A--1.B" + pd.DataFrame( + { + "system_id": [old], + whole: ["c0"], + whole_component: ["r0"], + side: ["s0"], + side_component: ["u0"], + side_two: ["s1"], + } + ).to_parquet(base / "index/interface_clusters.parquet", index=False) + pd.DataFrame( + {"entry_pdb_id": ["1aaa", "2bbb"], "system_id": [old, new]} + ).to_parquet(updated / "index/interface_annotation_table.parquet", index=False) + pd.DataFrame( + { + "system_id": [old, new], + "representative_system_id": [old, new], + "side_1_half_interface_id": [f"{old}::side=1", f"{new}::side=1"], + "side_2_half_interface_id": [f"{old}::side=2", f"{new}::side=2"], + } + ).to_parquet(updated / "index/interface_membership.parquet", index=False) + for metric, nodes, labels in ( + ("interface_qcov", [old], ["c0"]), + ( + "interface_side_qcov", + [f"{old}::side=1", f"{old}::side=2"], + ["s0", "s1"], + ), + ): + directory = base / f"interface_sampling/directed_set_cover/metric={metric}" + directory.mkdir(parents=True) + pd.DataFrame( + {"system_id": nodes, "centroid_system_id": nodes, "label": labels} + ).to_parquet(directory / "threshold=90.parquet", index=False) + pd.DataFrame( + { + "query_system": [new, f"{new}::side=1", f"{new}::side=2"], + "target_system": [old, f"{old}::side=1", f"{old}::side=2"], + "metric": [ + "interface_qcov", + "interface_side_qcov", + "interface_side_qcov", + ], + "similarity": [95, 92, 93], + } + ).to_parquet(updated / "interface_scores/shard=bb.parquet", index=False) + + result = extend_interface_clusters( + base=base, data_dir=updated, affected={"2bbb"} + ).set_index("system_id") + + assert result.at[new, whole] == "c0" + assert result.at[new, side] == "s0" + assert result.at[new, side_two] == "s1" + assert pd.isna(result.at[new, whole_component]) + assert pd.isna(result.at[new, side_component]) + assert result.at[old, whole_component] == "r0" diff --git a/tests/data/test_ccd_ligand_dbs.py b/tests/data/test_ccd_ligand_dbs.py new file mode 100644 index 000000000..0db75d00c --- /dev/null +++ b/tests/data/test_ccd_ligand_dbs.py @@ -0,0 +1,1148 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Tests for the CCD-anchored ligand relationship databases. + +Everything here runs against the real bundled CCD; no synthetic component ids. +""" + +import gzip +import json +import shutil +from collections import Counter +from pathlib import Path + +import numpy as np +import pandas as pd +import pytest +from biotite.structure.io.pdbx import CIFFile, get_structure + +from plinder.core.structure.smallmols_similarity import smiles2nonstereo +from plinder.data.annotations.ccd_ligand_dbs import ( + LOG, + CcdParityTable, + ResidueGraph, + _ccd_chem_comp_table, + _ccd_heavy_atoms, + _ccd_mmp_inputs, + _ccd_named_mol, + _ccd_smiles, + build_ccd_ecfp_db, + build_ccd_parity_scores, + build_ccd_tanimoto_scores, + build_ligand_ccd_match, + ccd_code_residue_graph, + ccd_code_sequence, + ccd_component_table, + ccd_dbs_dir, + ccd_fingerprint_path, + ccd_node_similarity, + ccd_parity_path, + ccd_universe_signature, + component_sequence_identity, + composite_parity, + composite_similarity, + ligand_features, + ligand_parity, + ligand_similarity, + make_ccd_ligand_dbs, + make_ligand_ccd_match, + match_composite_by_sequence, + query_ccd_mmp_pairs, + query_ccd_parity, + query_ccd_tanimoto, + residue_graph_features, + residue_graph_from_atoms, +) + +needs_mmpdb = pytest.mark.skipif( + shutil.which("mmpdb") is None, reason="mmpdb executable not installed" +) +LIMIT = 1500 + + +def test_ccd_mmp_inputs_exclude_unsupported_chemistry() -> None: + components = pd.DataFrame( + { + "ccd_id": ["ETH", "MET", "SAL", "BAD"], + "ligand_smiles_id": [0, 1, 2, 3], + "ligand_rdkit_canonical_smiles": [ + "CCO", + "N->[Cu+2]<-N", + "CCO.[Na+]", + "C1CC", + ], + } + ) + included, excluded = _ccd_mmp_inputs(components) + assert included["ccd_id"].tolist() == ["ETH"] + assert dict(zip(excluded["ccd_id"], excluded["reason"])) == { + "MET": "metal_dative_bonds", + "SAL": "disconnected_components", + "BAD": "unsupported_by_mmpdb_smiles_parser", + } + + +@pytest.fixture(scope="module") +def components() -> pd.DataFrame: + return ccd_component_table(limit=LIMIT) + + +def test_chem_comp_table_pins_the_biotite_bundle_contract(): + """Fails loudly if a bundle change removes a column this module needs.""" + table = _ccd_chem_comp_table() + assert len(table) > 40_000 + # Exactly the columns this module consumes - nothing fetched and unused. + assert set(table.columns) == {"id", "type", "pdbx_release_status"} + assert {"REL", "OBS"} <= set(table["pdbx_release_status"]) + + +def test_component_table_filters_and_numbers_nodes(components): + released = set( + _ccd_chem_comp_table() + .loc[lambda df: df["pdbx_release_status"] == "REL", "id"] + .astype(str) + ) + assert set(components["ccd_id"]) <= released + assert not {"UNL", "UNX", "DUM"} & set(components["ccd_id"]) + # is_excluded_mol enforces the >=5 heavy-atom floor; no invented cap. + assert components["num_heavy_atoms"].min() >= 5 + assert all(value == value.lower() for value in components["ccd_type"]) + # 0-based and contiguous: ligand_scores indexes the fingerprint list by node + # id and rejects any other numbering. + assert components["ligand_smiles_id"].tolist() == list(range(len(components))) + + +def test_universe_signature_is_deterministic_and_content_sensitive(components): + baseline = ccd_universe_signature(components) + assert baseline == ccd_universe_signature(components.copy()) + changed = components.copy() + changed.loc[0, "ligand_rdkit_canonical_smiles"] = "CCO" + assert ccd_universe_signature(changed) != baseline + + +def test_non_druglike_components_are_dropped(components): + """Named real components, so this checks the wiring, not is_excluded_mol itself.""" + broad = ccd_component_table(limit=LIMIT, exclude_non_druglike=False) + dropped = set(broad["ccd_id"]) - set(components["ccd_id"]) + # 06C = CI (1 carbon), 03S = CS(=O)(=O)O (1 carbon) + assert {"06C", "03S"} <= dropped + assert "001" in set(components["ccd_id"]) + + +def test_polymer_linking_exclusion_is_opt_in(components): + ligand_only = ccd_component_table(limit=LIMIT, exclude_polymer_linking=True) + assert len(ligand_only) < len(components) + assert not ligand_only["ccd_type"].str.contains("linking").any() + assert components["ccd_type"].str.contains("linking").any() + + +def _match_all(ligands: pd.DataFrame, components: pd.DataFrame) -> pd.DataFrame: + return build_ligand_ccd_match(ligands, components).set_index("ligand_id") + + +def test_match_by_code_then_by_chemistry_against_the_real_universe(components): + known, other = components["ccd_id"].iloc[0], components["ccd_id"].iloc[1] + smiles = dict( + zip(components["ccd_id"], components["ligand_rdkit_canonical_smiles"]) + ) + nodes = dict(zip(components["ccd_id"], components["ligand_smiles_id"])) + ligands = pd.DataFrame( + { + "ligand_id": ["by_code", "by_chemistry", "composite", "ion", "novel"], + "ligand_ccd_code": [known, "ZZZZZ", f"{known}-{other}", "NA", "ZZZZZ"], + "ligand_smiles": [smiles[known], smiles[known], "CC", "[Na+]", "CCOCC"], + } + ) + matches = _match_all(ligands, components) + assert matches.loc["by_code", "match_kind"] == "exact" + assert matches.loc["by_code", "ccd_node_ids"] == [nodes[known]] + # an unknown code with a component's chemistry is that component + assert matches.loc["by_chemistry", "match_kind"] == "exact" + assert known in matches.loc["by_chemistry", "matched_ccd_ids"] + # a composite is not its parts: annotated with them, matched as a molecule + assert matches.loc["composite", "match_kind"] == "novel" + assert matches.loc["composite", "component_ccd_ids"] == [known, other] + assert matches.loc["composite", "ccd_node_ids"] == [] + # sodium is a released CCD component the universe filters out, not novel + assert "NA" not in set(components["ccd_id"]) + assert matches.loc["ion", "match_kind"] == "excluded" + assert matches.loc["novel", "match_kind"] == "novel" + + +def test_one_molecule_matches_however_it_was_deposited(): + """Lactose as one code (LAT) or as its linked sugars (GAL-BGC). + + Chemistry matching uses the stereo-aware canonical SMILES, the dataset's own + ligand key, so cellobiose and maltose (same graph, other stereo) stay apart + and a ligand without stereo matches nothing rather than all three. + """ + from rdkit import Chem + + codes = ["LAT", "CBI", "MAL", "GAL", "BGC"] + components = pd.DataFrame({"ccd_id": codes}) + components["ligand_rdkit_canonical_smiles"] = [_ccd_smiles(c) for c in codes] + components["ligand_smiles_id"] = range(len(codes)) + stereo_free = components["ligand_rdkit_canonical_smiles"].map(smiles2nonstereo) + assert len(set(stereo_free.iloc[:3])) == 1, "three stereoisomers of one graph" + assert components["ligand_rdkit_canonical_smiles"].iloc[:3].is_unique + # the composite's whole-molecule SMILES, written from a different atom order + lactose = Chem.MolFromSmiles(_ccd_smiles("LAT")) + reordered = Chem.MolToSmiles( + Chem.RenumberAtoms(lactose, list(reversed(range(lactose.GetNumAtoms())))), + canonical=False, + ) + assert reordered != _ccd_smiles("LAT") + ligands = pd.DataFrame( + { + "ligand_id": ["one_code", "two_codes", "two_codes_no_stereo", "galactose"], + "ligand_ccd_code": ["LAT", "GAL-BGC", "GAL-BGC", "GAL"], + "ligand_smiles": [ + _ccd_smiles("LAT"), + reordered, + stereo_free.iloc[0], + _ccd_smiles("GAL"), + ], + } + ) + matches = _match_all(ligands, components) + assert matches.loc["two_codes", "match_kind"] == "exact" + assert matches.loc["two_codes", "matched_ccd_ids"] == ["LAT"] + assert matches.loc["two_codes", "component_ccd_ids"] == ["GAL", "BGC"] + # no stereo means a different molecule as far as identity goes + assert matches.loc["two_codes_no_stereo", "match_kind"] == "novel" + assert matches.loc["one_code", "matched_ccd_ids"] == ["LAT"] + # a code match is never overridden by chemistry + assert matches.loc["galactose", "matched_ccd_ids"] == ["GAL"] + + +def test_make_ligand_ccd_match_joins_the_collated_annotation_table( + tmp_path, components +): + with pytest.raises(FileNotFoundError): + make_ligand_ccd_match(data_dir=tmp_path) + + known = components["ccd_id"].iloc[0] + (tmp_path / "index").mkdir() + pd.DataFrame( + { + "ligand_id": ["a__1__1.A", "a__1__1.A", "b__1__1.B"], + "ligand_ccd_code": [known, known, "ZZZZZ"], + "ligand_smiles": ["C", "C", "CCOCC"], + } + ).to_parquet(tmp_path / "index" / "annotation_table.parquet", index=False) + ccd_dbs_dir(tmp_path).mkdir() + components.to_parquet(ccd_dbs_dir(tmp_path) / "ccd_components.parquet", index=False) + + output = make_ligand_ccd_match(data_dir=tmp_path) + + assert output == ccd_dbs_dir(tmp_path) / "ligand_ccd_match.parquet" + matches = pd.read_parquet(output).set_index("ligand_id") + assert matches["match_kind"].to_dict() == { + "a__1__1.A": "exact", + "b__1__1.B": "novel", + } + + +@pytest.mark.parametrize( + "query, target, expected", + [ + ("SER-GLY-ALA", "SER-GLY-ALA", 1.0), + ("DA-DT-DG", "DA-DC-DG", pytest.approx(2 / 3)), + # Order matters - a sequence match, not a set intersection. + ("NAG-BMA", "BMA-NAG", 0.5), + ("SER-GLY", "TRP-PHE", 0.0), + ("SER-GLY", "SER-GLY-ALA-LYS", 0.5), + ("", "ATP", 0.0), + ("ATP", "ATP", 1.0), + ], + ids=[ + "identical", + "one-substitution", + "order-matters", + "disjoint", + "prefix-normalised-by-longer", + "empty-query", + "single-component", + ], +) +def test_component_sequence_identity(query, target, expected): + """Each case pins a distinct property; the comparison is class-agnostic.""" + assert ( + component_sequence_identity(ccd_code_sequence(query), ccd_code_sequence(target)) + == expected + ) + + +def test_match_composite_by_sequence_ranks_and_thresholds(): + """Stereoisomeric sugars that achiral ECFP4 cannot separate, resolved by code.""" + references = {"same": "NAG-NAG-BMA", "one_off": "NAG-NAG-MAN", "other": "DA-DT-DG"} + matches = match_composite_by_sequence("NAG-NAG-BMA", references, min_identity=0.6) + assert [name for name, _ in matches] == ["same", "one_off"] + assert matches[0][1] == 1.0 + + +@needs_mmpdb +def test_tanimoto_scores_match_native_edge_schema(tmp_path, components): + """The CCD table drives the *native* scorer unchanged.""" + build_ccd_ecfp_db(components, ccd_fingerprint_path(tmp_path)) + scores_dir = build_ccd_tanimoto_scores( + components, tmp_path, minimum_similarity=30.0, batch_size=750 + ) + shards = sorted(scores_dir.glob("*.parquet")) + assert len(shards) > 1 + edges = pd.concat([pd.read_parquet(shard) for shard in shards]) + assert list(edges.columns) == [ + "query_ligand_id", + "target_ligand_id", + "tanimoto_similarity_ecfp4_1024", + ] + nodes = set(components["ligand_smiles_id"]) + assert set(edges["query_ligand_id"]) <= nodes + assert set(edges["target_ligand_id"]) <= nodes + self_edges = edges[edges["query_ligand_id"] == edges["target_ligand_id"]] + assert (self_edges["tanimoto_similarity_ecfp4_1024"] == 100.0).all() + assert edges["tanimoto_similarity_ecfp4_1024"].min() >= 30.0 + + +def test_parity_scores_every_tanimoto_edge_once(tmp_path): + """The ECFP4 edges are the prefilter; each unordered pair is scored once.""" + small = ccd_component_table(limit=300) + build_ccd_ecfp_db(small, ccd_fingerprint_path(tmp_path)) + scores_dir = build_ccd_tanimoto_scores(small, tmp_path, batch_size=100) + edges = pd.concat( + [pd.read_parquet(shard) for shard in scores_dir.glob("*.parquet")] + ) + unordered = edges[edges["query_ligand_id"] < edges["target_ligand_id"]] + parity = pd.read_parquet( + build_ccd_parity_scores(small, tmp_path, threads=2, batch_size=50) + ) + assert list(parity.columns) == [ + "ligand_smiles_id_1", + "ligand_smiles_id_2", + "tanimoto_similarity_ecfp4_1024", + "parity_similarity", + "parity_coverage_1", + "parity_coverage_2", + "fragment_atoms_1", + "fragment_atoms_2", + ] + assert len(parity) == len(unordered) > 0 + # the stored fragment is in CCD atom names, one name per mapped atom on each side + codes = small.set_index("ligand_smiles_id")["ccd_id"] + scored = parity[parity["parity_similarity"] > 0] + assert len(scored) > 0 + for row in scored.head(20).itertuples(index=False): + assert len(row.fragment_atoms_1) == len(row.fragment_atoms_2) > 0 + for one, other in zip(row.fragment_atoms_1, row.fragment_atoms_2): + assert len(one) == len(other) > 0 + assert set(one) <= set(_ccd_heavy_atoms(codes[row.ligand_smiles_id_1])[0]) + assert set(other) <= set(_ccd_heavy_atoms(codes[row.ligand_smiles_id_2])[0]) + assert (parity["ligand_smiles_id_1"] < parity["ligand_smiles_id_2"]).all() + assert not parity.duplicated(["ligand_smiles_id_1", "ligand_smiles_id_2"]).any() + assert parity["parity_similarity"].between(0.0, 100.0).all() + # each side's coverage is a fraction of that molecule, never below the union score + for side in ("parity_coverage_1", "parity_coverage_2"): + assert parity[side].between(0.0, 100.0).all() + assert (parity[side] >= parity["parity_similarity"] - 1e-9).all() + # the graph score orders neighbours differently from the fingerprint + assert ( + parity["parity_similarity"].corr(parity["tanimoto_similarity_ecfp4_1024"]) + < 0.95 + ) + + +def test_parity_scores_write_multiple_batches(tmp_path): + components = ccd_component_table(limit=3) + ids = sorted(components["ligand_smiles_id"]) + scores_dir = ccd_dbs_dir(tmp_path) / "ligand_scores" + scores_dir.mkdir(parents=True) + pd.DataFrame( + { + "query_ligand_id": [ids[0], ids[0], ids[1]], + "target_ligand_id": [ids[1], ids[2], ids[2]], + "tanimoto_similarity_ecfp4_1024": [80.0, 70.0, 60.0], + } + ).to_parquet(scores_dir / "ccd_scores_0000.parquet", index=False) + + path = build_ccd_parity_scores(components, tmp_path, threads=1, batch_size=1) + table = pd.read_parquet(path) + assert len(table) == 3 + assert list(table["tanimoto_similarity_ecfp4_1024"]) == [80.0, 70.0, 60.0] + assert list(table.columns[-2:]) == ["fragment_atoms_1", "fragment_atoms_2"] + + +@pytest.fixture(scope="module") +def ccd_dbs(tmp_path_factory) -> Path: + if shutil.which("mmpdb") is None: + pytest.skip("mmpdb executable not installed") + data_dir = tmp_path_factory.mktemp("ccd_dbs") + make_ccd_ligand_dbs( + data_dir=data_dir, + scratch_dir=data_dir / "scratch", + threads=2, + limit=400, + build_tanimoto_scores=False, + ) + return data_dir + + +@needs_mmpdb +def test_fragment_dictionary_reproduces_every_mmpdb_pair(ccd_dbs): + pairs = pd.read_parquet(ccd_dbs / "ccd_dbs" / "ccd_mmp_pairs.parquet") + assert not pairs.empty + queried = pairs.drop_duplicates("ligand_smiles_id_1").head(12) + found = query_ccd_mmp_pairs( + dict( + zip(queried["ligand_smiles_id_1"].astype(str), queried["ligand_smiles_1"]) + ), + ccd_dbs, + ) + expected = pairs[pairs["ligand_smiles_id_1"].isin(queried["ligand_smiles_id_1"])] + for pair in expected.itertuples(index=False): + hits = found[ + (found["query_id"] == str(pair.ligand_smiles_id_1)) + & (found["ligand_smiles_id"] == pair.ligand_smiles_id_2) + & (found["shared_core_smiles"] == pair.shared_core_smiles) + ] + # mmpdb writes the pair in canonical order; ours reads query >> component + reversed_smirks = ">>".join(reversed(pair.transformation.split(">>"))) + assert {pair.transformation, reversed_smirks} & set(hits["transformation"]), ( + pair + ) + # a component never pairs with itself + assert not (found["query_id"].astype(int) == found["ligand_smiles_id"]).any() + + +@needs_mmpdb +def test_novel_molecule_pairs_against_the_universe(ccd_dbs): + components = pd.read_parquet(ccd_dbs / "ccd_dbs" / "ccd_components.parquet") + # diphenyl ether is not one of the first 400 components + assert "c1ccc(Oc2ccccc2)cc1" not in set(components["ligand_rdkit_canonical_smiles"]) + novel = query_ccd_mmp_pairs({"dpe": "c1ccccc1Oc1ccccc1"}, ccd_dbs) + assert not novel.empty + assert list(novel.columns) == [ + "query_id", + "query_smiles", + "ligand_smiles_id", + "transformation", + "shared_core_smiles", + "num_cuts", + "shared_core_num_heavy_atoms", + "ccd_id", + "ligand_smiles", + ] + assert set(novel["ligand_smiles_id"]) <= set(components["ligand_smiles_id"]) + assert novel["ccd_id"].notna().all() + assert (novel["transformation"].str.count(">>") == 1).all() + # an unparsable query is skipped, not fatal + assert query_ccd_mmp_pairs({"bad": "C1CC"}, ccd_dbs).empty + + +@needs_mmpdb +def test_novel_molecule_tanimoto_neighbours_use_the_native_measure(ccd_dbs): + components = pd.read_parquet(ccd_dbs / "ccd_dbs" / "ccd_components.parquet") + own = components.iloc[7] + hits = query_ccd_tanimoto( + {"self": own["ligand_rdkit_canonical_smiles"], "dpe": "c1ccccc1Oc1ccccc1"}, + ccd_dbs, + minimum_similarity=30.0, + ) + assert list(hits.columns) == [ + "query_id", + "query_smiles", + "ligand_smiles_id", + "tanimoto_similarity_ecfp4_1024", + "ccd_id", + ] + best = hits[hits["query_id"] == "self"].iloc[0] + assert best["ccd_id"] == own["ccd_id"] + assert best["tanimoto_similarity_ecfp4_1024"] == 100.0 + assert (hits["tanimoto_similarity_ecfp4_1024"] >= 30.0).all() + assert set(hits["ligand_smiles_id"]) <= set(components["ligand_smiles_id"]) + assert hits["ccd_id"].notna().all() + + +@needs_mmpdb +def test_novel_molecule_parity_extends_the_precompiled_table(ccd_dbs): + """Ligands that only exist at dataset time are scored the same way, later.""" + components = pd.read_parquet(ccd_dbs / "ccd_dbs" / "ccd_components.parquet") + own = components.iloc[7] + hits = query_ccd_parity( + {"self": own["ligand_rdkit_canonical_smiles"], "dpe": "c1ccccc1Oc1ccccc1"}, + ccd_dbs, + threads=2, + ) + assert list(hits.columns) == [ + "query_id", + "query_smiles", + "ligand_smiles_id", + "tanimoto_similarity_ecfp4_1024", + "ccd_id", + "parity_similarity", + "parity_coverage_1", + "parity_coverage_2", + ] + best = hits[hits["query_id"] == "self"].iloc[0] + assert best["ccd_id"] == own["ccd_id"] + assert best["parity_similarity"] == 100.0 + assert best["parity_coverage_1"] == best["parity_coverage_2"] == 100.0 + assert (hits["tanimoto_similarity_ecfp4_1024"] >= 30.0).all() + assert hits["parity_similarity"].between(0.0, 100.0).all() + dpe = hits[hits["query_id"] == "dpe"]["parity_similarity"] + assert dpe.is_monotonic_decreasing and len(dpe) > 0 + + +@needs_mmpdb +def test_make_ccd_ligand_dbs_builds_artifacts_and_caches(tmp_path): + output_dir = make_ccd_ligand_dbs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + limit=250, + build_tanimoto_scores=False, + ) + paths = [ + output_dir / "ccd_components.parquet", + output_dir / "fingerprints" / "ligands_per_smiles.parquet", + output_dir / "ccd_mmp_pairs.parquet", + output_dir / "ccd_mmp_fragments.parquet", + output_dir / "ccd_mmp_exclusions.tsv", + output_dir / "ccd_dbs.manifest.json", + ] + for path in paths: + assert path.is_file(), path + + components = pd.read_parquet(paths[0]) + ecfp = pd.read_parquet(paths[1]) + mmp = pd.read_parquet(paths[2]) + assert set(ecfp["ligand_smiles_id"]) == set(components["ligand_smiles_id"]) + assert "fingerprint" in ecfp.columns + nodes = set(components["ligand_smiles_id"]) + assert set(mmp["ligand_smiles_id_1"]) <= nodes + assert set(mmp["ligand_smiles_id_2"]) <= nodes + + before = {path.name: path.stat().st_mtime_ns for path in paths} + make_ccd_ligand_dbs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + limit=250, + build_tanimoto_scores=False, + ) + assert {path.name: path.stat().st_mtime_ns for path in paths} == before + + +@needs_mmpdb +def test_ccd_score_cache_tracks_similarity_cutoff(tmp_path): + def build(cutoff, *, scores=True): + return make_ccd_ligand_dbs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + limit=12, + minimum_similarity=cutoff, + build_tanimoto_scores=scores, + build_parity_scores=scores, + ) + + def read_scores(output_dir): + edges = pd.concat( + [ + pd.read_parquet(path) + for path in sorted((output_dir / "ligand_scores").glob("*.parquet")) + ], + ignore_index=True, + ) + parity_pairs = pd.read_parquet( + ccd_parity_path(tmp_path), + columns=[ + "ligand_smiles_id_1", + "ligand_smiles_id_2", + "tanimoto_similarity_ecfp4_1024", + ], + ) + return edges, parity_pairs + + output_dir = build(0.0) + all_edges, all_parity = read_scores(output_dir) + similarity = "tanimoto_similarity_ecfp4_1024" + assert all_parity[similarity].lt(100.0).any() + + # A score-free run must not certify the older score files at a new cutoff. + build(100.0, scores=False) + build(100.0) + high_edges, high_parity = read_scores(output_dir) + for actual, original in [(high_edges, all_edges), (high_parity, all_parity)]: + pd.testing.assert_frame_equal( + actual, + original.loc[original[similarity].ge(100.0)].reset_index(drop=True), + ) + + build(0.0) + low_edges, low_parity = read_scores(output_dir) + pd.testing.assert_frame_equal(low_edges, all_edges) + pd.testing.assert_frame_equal(low_parity, all_parity) + manifest = json.loads((output_dir / "ccd_dbs.manifest.json").read_text()) + assert manifest["minimum_similarity"] == 0.0 + assert manifest["build_tanimoto_scores"] is True + assert manifest["build_parity_scores"] is True + + paths = list((output_dir / "ligand_scores").glob("*.parquet")) + [ + ccd_parity_path(tmp_path) + ] + modified = {path: path.stat().st_mtime_ns for path in paths} + build(0.0) + assert {path: path.stat().st_mtime_ns for path in paths} == modified + + +@needs_mmpdb +def test_default_ccd_build_defers_parity(tmp_path): + output_dir = make_ccd_ligand_dbs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + limit=12, + ) + assert list((output_dir / "ligand_scores").glob("ccd_scores_*.parquet")) + assert not ccd_parity_path(tmp_path).exists() + manifest = json.loads((output_dir / "ccd_dbs.manifest.json").read_text()) + assert manifest["build_parity_scores"] is False + + +@needs_mmpdb +def test_tanimoto_rebuild_does_not_leave_stale_shards(tmp_path): + """A smaller rebuild must not leave edges referencing dead node ids.""" + big = ccd_component_table(limit=300) + build_ccd_ecfp_db(big, ccd_fingerprint_path(tmp_path)) + build_ccd_tanimoto_scores(big, tmp_path, batch_size=100) + + small = ccd_component_table(limit=120) + build_ccd_ecfp_db(small, ccd_fingerprint_path(tmp_path)) + scores_dir = build_ccd_tanimoto_scores(small, tmp_path, batch_size=100) + + edges = pd.concat( + [pd.read_parquet(shard) for shard in scores_dir.glob("*.parquet")] + ) + assert edges["query_ligand_id"].max() < len(small) + + +@pytest.fixture(scope="module") +def atoms_2dty(cif_2dty): + """2dty as deposited: chains E and F each carry a branched NAG-FUC-NAG.""" + with gzip.open(cif_2dty, "rt") as handle: + return get_structure( + CIFFile.read(handle), model=1, include_bonds=True, altloc="first" + ) + + +def glycan(atoms, *chains): + return atoms[ + np.isin(atoms.chain_id, list(chains)) & np.isin(atoms.res_name, ["NAG", "FUC"]) + ] + + +def test_residue_graph_roots_at_the_reducing_end(atoms_2dty): + graph = residue_graph_from_atoms(glycan(atoms_2dty, "E")) + assert graph.labels == ("NAG", "FUC", "NAG") + # The core NAG carries both the fucose and the second NAG: branched, not a + # chain, and the only residue donating no anomeric carbon. + assert graph.adjacency == (frozenset({1, 2}), frozenset({0}), frozenset({0})) + assert graph.roots == (0,) + assert graph.is_tree and graph.is_connected + + +def test_connectivity_separates_what_the_ccd_code_cannot(atoms_2dty): + """The deposited glycan is branched; its own code string reads as linear.""" + deposited = residue_graph_from_atoms(glycan(atoms_2dty, "E")) + code = "-".join(deposited.labels) + + assert ( + component_sequence_identity(ccd_code_sequence(code), ccd_code_sequence(code)) + == 1.0 + ), "sequence identity cannot see the branch" + assert composite_similarity( + deposited, ccd_code_residue_graph(code) + ) == pytest.approx(4 / 9) + assert composite_similarity(deposited, deposited) == 1.0 + + +def test_composite_similarity_is_independent_of_residue_order(atoms_2dty): + """Relabelling the traversal must not move the score; a code string would.""" + graph = residue_graph_from_atoms(glycan(atoms_2dty, "E")) + order = [2, 0, 1] + position = {old: new for new, old in enumerate(order)} + shuffled = ResidueGraph( + tuple(graph.labels[old] for old in order), + tuple(frozenset(position[n] for n in graph.adjacency[old]) for old in order), + tuple(position[root] for root in graph.roots), + ) + assert shuffled.labels != graph.labels + assert composite_similarity(graph, shuffled) == 1.0 + + +def test_residue_graph_records_present_atoms_and_link_atoms(atoms_2dty): + """Linked residues have lost their leaving oxygen; each linkage names its atoms.""" + graph = residue_graph_from_atoms(glycan(atoms_2dty, "E")) + assert [len(names) for names in graph.atoms] == [14, 10, 14] + assert all("O1" not in names for names in graph.atoms) + # fucose alpha1-3 and the second NAG beta1-4, both donating their anomeric C1 + assert graph.links == ((0, 1, "O3", "C1"), (0, 2, "O4", "C1")) + + +@pytest.fixture(scope="module") +def sugar_table() -> CcdParityTable: + return CcdParityTable.compute(["NAG", "FUC", "GLC", "BMA"], threads=2) + + +def test_parity_table_is_symmetric_and_identity_aware(sugar_table): + forward, backward = ( + sugar_table.mapping("GLC", "NAG"), + sugar_table.mapping("NAG", "GLC"), + ) + assert forward and backward == {q: p for p, q in forward.items()} + assert ( + sugar_table.similarity("GLC", "NAG") == sugar_table.similarity("NAG", "GLC") > 0 + ) + assert sugar_table.similarity("NAG", "NAG") == 1.0 + assert sugar_table.mapping("NAG", "NAG") == { + n: n for n in _ccd_heavy_atoms("NAG")[0] + } + assert sugar_table.mappings("GLC", "NAG")[0] == forward + # alternatives are stored for residue pairs; the scored fragment leads + alternatives = CcdParityTable.compute(["FUC", "VAL"]).mappings("FUC", "VAL") + assert len(alternatives) > 1 + assert len({tuple(sorted(m.items())) for m in alternatives}) == len(alternatives) + assert all(len(m) <= len(alternatives[0]) for m in alternatives) + assert ( + sugar_table.similarity("NAG", "XYZ") == 0.0 + and sugar_table.mapping("NAG", "XYZ") == {} + ) + + +def test_parity_table_resolves_direction_from_one_stored_pair(sugar_table): + # glucose sits inside its N-acetyl derivative: covered as query, not as target + inside, outside = ( + sugar_table.coverage("GLC", "NAG"), + sugar_table.coverage("NAG", "GLC"), + ) + assert inside > outside > 0 + assert sugar_table.coverage("NAG", "NAG") == 1.0 + assert sugar_table.coverage("NAG", "XYZ") == 0.0 + directed = sugar_table.directed() + assert len(directed) == 2 * len(sugar_table._coverage) + row = directed.set_index(["query_ccd_id", "target_ccd_id"]) + assert row.loc[("GLC", "NAG"), "parity_coverage"] == inside + assert row.loc[("NAG", "GLC"), "parity_coverage"] == outside + # the symmetric score is the same in both directions + assert ( + row.loc[("GLC", "NAG"), "parity_similarity"] + == row.loc[("NAG", "GLC"), "parity_similarity"] + == sugar_table.similarity("GLC", "NAG") + ) + # a table from before the coverage columns still loads but cannot answer + legacy = CcdParityTable( + pd.DataFrame( + { + "ccd_id_1": ["GLC"], + "ccd_id_2": ["NAG"], + "parity_similarity": [50.0], + "fragment_atoms_1": [[["C1"]]], + "fragment_atoms_2": [[["C1"]]], + } + ) + ) + assert legacy.similarity("GLC", "NAG") == 0.5 + with pytest.raises(ValueError, match="rebuild"): + legacy.coverage("GLC", "NAG") + + +def test_composite_parity_reassembles_the_whole_molecule_score(atoms_2dty, sugar_table): + """Fragments joined through matched linkages give the exact atom-level score.""" + from plinder.core.structure.smallmols_similarity import rascal_parity_score + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + chain_e, chain_f = glycan(atoms_2dty, "E"), glycan(atoms_2dty, "F") + core = chain_e[chain_e.res_name != "FUC"] # NAG-NAG, the fucose branch removed + graphs = [residue_graph_from_atoms(a) for a in (chain_e, chain_f, core)] + mols = [atoms_to_rdkit_mol(a) for a in (chain_e, chain_f, core)] + exact = lambda i, j: rascal_parity_score(mols[i], mols[j], stereo=False) # noqa: E731 + assert composite_parity(graphs[0], graphs[1], sugar_table) == exact(0, 1) == 1.0 + assert composite_parity(graphs[0], graphs[2], sugar_table) == pytest.approx( + exact(0, 2) + ) + assert composite_parity(graphs[2], graphs[0], sugar_table) == pytest.approx( + exact(0, 2) + ) + assert 0.7 < exact(0, 2) < 0.75 + + +def test_composite_parity_scores_mono_against_composite(atoms_2dty, sugar_table): + """A one-residue graph is the mono case; the score tracks the unpruned engine.""" + from plinder.core.structure.smallmols_similarity import rascal_parity_score + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + chain_e = glycan(atoms_2dty, "E") + graph, whole = residue_graph_from_atoms(chain_e), atoms_to_rdkit_mol(chain_e) + free = lambda code: ResidueGraph((code,), (frozenset(),), (0,)) # noqa: E731 + for code in ("NAG", "FUC", "GLC"): + assembled = composite_parity(free(code), graph, sugar_table) + exact = rascal_parity_score( + _ccd_named_mol(code), whole, target=0.0, stereo=False + ) + assert composite_parity(graph, free(code), sugar_table) == assembled + # the engine may also carry the mono's leaving oxygen onto the linkage + assert 0 < assembled <= exact + 1e-9 + assert assembled == pytest.approx(exact, abs=0.05) + assert composite_parity(free("NAG"), graph, sugar_table) > composite_parity( + free("GLC"), graph, sugar_table + ) + + +def _linked_chain(codes, *, donor="C1", acceptors=None, leaving="O1"): + """CCD residues linked donor(i) -> acceptor(i+1), each donor's leaving atom dropped.""" + import biotite.structure as struc + + from plinder.data.annotations.cif_utils import _get_ccd_atomarray + + units = [] + for index, code in enumerate(codes): + unit = _get_ccd_atomarray(code) + unit = unit[struc.filter_heavy(unit)] + if index < len(codes) - 1: + unit = unit[unit.atom_name != leaving] + unit.res_id[:] = index + 1 + unit.chain_id[:] = "A" + units.append(unit) + atoms = struc.concatenate(units) + offsets = np.cumsum([0] + [len(unit) for unit in units[:-1]]) + for index, acceptor in enumerate(acceptors or ["O4"] * (len(codes) - 1)): + first = offsets[index] + int(np.where(units[index].atom_name == donor)[0][0]) + second = offsets[index + 1] + int( + np.where(units[index + 1].atom_name == acceptor)[0][0] + ) + atoms.bonds.add_bond(first, second, struc.BondType.SINGLE) + return atoms + + +def test_a_mono_spanning_several_residues_goes_through_the_whole_molecule_engine(): + """Chitotriose (CTO, one code) against NAG-NAG-NAG built from CCD residues. + + The table holds one fragment of CTO per NAG unit, but residues align + one-to-one, so the assembly credits a single unit. The routed score runs + the engine on the whole molecules and recovers the identity. + """ + from plinder.core.structure.smallmols_similarity import rascal_parity_score + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + chain = _linked_chain(["NAG", "NAG", "NAG"]) + graph = residue_graph_from_atoms(chain) + assert graph.links == ((0, 1, "C1", "O4"), (1, 2, "C1", "O4")) + assert [len(names) for names in graph.atoms] == [14, 14, 15] + whole = atoms_to_rdkit_mol(chain, assign_stereo=False) + cto = _ccd_named_mol("CTO") + assert (whole.GetNumAtoms(), whole.GetNumBonds()) == ( + cto.GetNumAtoms(), + cto.GetNumBonds(), + ) + table = CcdParityTable.compute(["NAG", "CTO"]) + assert len(table.mappings("CTO", "NAG")) == 3 # one fragment per unit + free = ResidueGraph(("CTO",), (frozenset(),), (0,)) + assembled = composite_parity(free, graph, table) + assert 0.15 < assembled < 0.25 # one unit of three, on each side's union + exact = rascal_parity_score(cto, whole, stereo=False) + assert exact == 1.0 + assert ligand_parity(free, graph, table, cto, whole) == exact + assert ligand_parity(graph, free, table, whole, cto) == exact + # two composites still assemble + assert ligand_parity(graph, graph, table, whole, whole) == composite_parity( + graph, graph, table + ) + + +def test_a_linkage_isomer_scores_high_but_not_identical(): + """NAG-NAG-NAG with the last linkage beta1-6 against the beta1-4 chain and CTO. + + The mono table maps NAG onto NAG as the identity, which cannot carry a + linkage that lands on another oxygen; rewiring the acceptor keeps the chain + connected at the cost of the two displaced hydroxyl bonds. The engine does + one better by swapping C4 with C6 along with their oxygens, losing a single + ring bond, so the assembly sits just below it. + """ + from plinder.core.structure.smallmols_similarity import ( + parity_similarity, + rascal_parity_score, + ) + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + regular = _linked_chain(["NAG", "NAG", "NAG"]) + isomer = _linked_chain(["NAG", "NAG", "NAG"], acceptors=["O4", "O6"]) + graphs = [residue_graph_from_atoms(a) for a in (regular, isomer)] + mols = [atoms_to_rdkit_mol(a, assign_stereo=False) for a in (regular, isomer)] + assert graphs[1].links == ((0, 1, "C1", "O4"), (1, 2, "C1", "O6")) + table = CcdParityTable.compute(["NAG", "CTO"]) + # all 43 atoms stay one fragment; the engine matches 44 of 45 bonds, the + # rewired assembly 43 (two hydroxyl bonds displaced, one linkage gained) + exact = rascal_parity_score(mols[0], mols[1], stereo=False) + assert exact == pytest.approx(parity_similarity(43, 44, 86, 90)) + assembled = composite_parity(graphs[0], graphs[1], table) + assert assembled == pytest.approx(parity_similarity(43, 43, 86, 90)) + assert composite_parity(graphs[1], graphs[0], table) == assembled + assert 0.95 < assembled < exact < 1.0 + free = ResidueGraph(("CTO",), (frozenset(),), (0,)) + cto = _ccd_named_mol("CTO") + assert ligand_parity(free, graphs[0], table, cto, mols[0]) == 1.0 + assert ligand_parity(free, graphs[1], table, cto, mols[1]) == pytest.approx(exact) + + +def test_residue_graph_requires_a_bond_graph(atoms_2dty): + unbonded = glycan(atoms_2dty, "E").copy() + unbonded.bonds = None + with pytest.raises(ValueError, match="requires bonded atoms"): + residue_graph_from_atoms(unbonded) + + +def test_disconnected_residues_are_flagged_not_scored_silently(atoms_2dty, monkeypatch): + """Two chains' glycans share no bond; that must not pass as one composite.""" + warnings: list[str] = [] + monkeypatch.setattr(LOG, "warning", lambda msg, *a: warnings.append(msg % a)) + graph = residue_graph_from_atoms(glycan(atoms_2dty, "E", "F")) + assert not graph.is_connected + assert not graph.is_tree + assert any("disconnected" in message for message in warnings) + + +def build_peptide(sequence: str, *, cyclic: bool): + """Residue graph and whole-molecule SMILES of an RDKit-built peptide.""" + import io + + import biotite.structure.io.pdb as pdb + from rdkit import Chem + from rdkit.Chem import rdDistGeom + + mol = Chem.RWMol(Chem.MolFromSequence(sequence)) + named = lambda atom, name: atom.GetPDBResidueInfo().GetName().strip() == name # noqa: E731 + if cyclic: + n_term = next( + a.GetIdx() + for a in mol.GetAtoms() + if a.GetPDBResidueInfo().GetResidueNumber() == 1 and named(a, "N") + ) + c_term = next( + a.GetIdx() + for a in mol.GetAtoms() + if a.GetPDBResidueInfo().GetResidueNumber() == len(sequence) + and named(a, "C") + ) + for idx in sorted( + (a.GetIdx() for a in mol.GetAtoms() if named(a, "OXT")), reverse=True + ): + mol.RemoveAtom(idx) + mol.AddBond(n_term, c_term, Chem.BondType.SINGLE) + peptide = mol.GetMol() + Chem.SanitizeMol(peptide) + peptide = Chem.AddHs(peptide) + rdDistGeom.EmbedMolecule(peptide, randomSeed=0xF00D) + block = Chem.MolToPDBBlock(Chem.RemoveHs(peptide)) + stripped = Chem.RemoveHs(peptide) + atoms = pdb.PDBFile.read(io.StringIO(block)).get_structure( + model=1, include_bonds=True + ) + return residue_graph_from_atoms(atoms), Chem.MolToSmiles(stripped) + + +def peptide_graph(sequence: str, *, cyclic: bool): + """Just the residue graph, for tests that do not need the molecule.""" + return build_peptide(sequence, cyclic=cyclic)[0] + + +@pytest.fixture(scope="module") +def cyclic_peptide(): + """Head-to-tail cyclo(Ala-Gly-Ser-Phe-Leu).""" + return peptide_graph("AGSFL", cyclic=True) + + +def rotated(graph, shift): + """Same macrocycle, residue numbering rotated by *shift*.""" + size = len(graph.labels) + position = {old: (old + shift) % size for old in range(size)} + order = sorted(range(size), key=lambda old: position[old]) + return ResidueGraph( + tuple(graph.labels[old] for old in order), + tuple(frozenset(position[x] for x in graph.adjacency[old]) for old in order), + tuple(sorted(position[root] for root in graph.roots)), + tuple(frozenset(position[x] for x in graph.donors[old]) for old in order), + ) + + +def test_macrocycle_has_no_terminus_to_root_at(cyclic_peptide): + assert cyclic_peptide.labels == ("ALA", "GLY", "SER", "PHE", "LEU") + assert [len(bonded) for bonded in cyclic_peptide.adjacency] == [2] * 5 + assert cyclic_peptide.is_connected and not cyclic_peptide.is_tree + # Every residue donates its carbonyl and accepts at its nitrogen, so none is + # a terminus and all are candidate roots. + assert cyclic_peptide.roots == (0, 1, 2, 3, 4) + + +@pytest.mark.parametrize("shift", [0, 1, 2, 3, 4]) +def test_macrocycle_score_is_invariant_to_rotation(cyclic_peptide, shift): + """Rotating where the ring is numbered must not move the score.""" + assert composite_similarity(cyclic_peptide, rotated(cyclic_peptide, shift)) == 1.0 + + +def test_macrocycle_is_distinguished_from_the_real_linear_peptide(cyclic_peptide): + """A ring and the open chain of the same residues are different molecules. + + The spanning tree drops the ring-closing edge, so this separation rests + entirely on the two termini having one linkage where the ring has two. + """ + linear = peptide_graph("AGSFL", cyclic=False) + assert linear.labels == cyclic_peptide.labels + assert [len(bonded) for bonded in linear.adjacency] == [1, 2, 2, 2, 1] + # Three internal residues match fully (degree 2 both); the two termini + # carry degree 1 against the ring's 2, weighted (1+1)/(1+2). + assert composite_similarity(cyclic_peptide, linear) == pytest.approx(13 / 15) + + +@pytest.mark.parametrize( + "sequence, note", + [("AGSLF", "last two residues swapped"), ("ASGFL", "middle two swapped")], +) +def test_scrambled_macrocycle_matches_partially(cyclic_peptide, sequence, note): + """A different ring order over the same residues is neither same nor unrelated.""" + assert sequence not in {"AGSFL"[shift:] + "AGSFL"[:shift] for shift in range(5)}, ( + "the scramble must not be a rotation" + ) + scrambled = peptide_graph(sequence, cyclic=True) + assert sorted(scrambled.labels) == sorted(cyclic_peptide.labels) + assert 0.0 < composite_similarity(cyclic_peptide, scrambled) < 1.0 + + +def test_ccd_node_similarity_grades_conservative_substitutions(): + """Residue chemistry, not string equality: Tyr is Phe plus a hydroxyl.""" + assert ccd_node_similarity("TYR", "TYR") == 1.0 + assert ( + ccd_node_similarity("TYR", "PHE") + > ccd_node_similarity("TYR", "TRP") + > ccd_node_similarity("TYR", "ALA") + ) + # An underivable component must not invent similarity. + assert ccd_node_similarity("TYR", "ZZZZZ") == 0.0 + + +def test_graded_kernel_ranks_substitutions_within_the_same_topology(): + """A-X-B vs A-Y-B: identical topology, so the node kernel decides.""" + reference = peptide_graph("AYG", cyclic=False) + scores = { + substitution: composite_similarity( + reference, + peptide_graph(f"A{substitution}G", cyclic=False), + node_similarity=ccd_node_similarity, + ) + for substitution in ("Y", "F", "W", "A") + } + assert scores["Y"] == 1.0 + assert scores["F"] > scores["W"] > scores["A"] + # Exact matching cannot see any of this: all three are one mismatch of three. + assert all( + composite_similarity(reference, peptide_graph(f"A{s}G", cyclic=False)) + == pytest.approx(1 / 3 * 2) + for s in ("F", "W", "A") + ) + + +def test_single_residue_ligand_still_scores_against_a_composite(cyclic_peptide): + """A free residue must not be unmatchable against composites containing it. + + The linkage weighting compares degrees, and a free residue has degree 0. An + unsmoothed ratio makes that pair impossible rather than merely poor, zeroing + every mono-vs-multi comparison - worse than the whole-molecule fingerprint + this is meant to improve on. + """ + free = lambda code: ResidueGraph((code,), (frozenset(),), (0,)) # noqa: E731 + + present = composite_similarity(free("PHE"), cyclic_peptide) + absent = composite_similarity(free("TRP"), cyclic_peptide) + assert present > 0.0 + # PHE is one of the five ring residues; TRP is not. + assert present > absent + # Scaled by how much of the composite one residue can account for. + assert present == pytest.approx(1 / 3 / 5) + assert composite_similarity(free("PHE"), free("PHE")) == 1.0 + + +def test_residue_features_are_invariant_to_numbering_but_see_topology(cyclic_peptide): + """Relabelling must not change features; a different ring order must.""" + assert residue_graph_features(cyclic_peptide) == residue_graph_features( + rotated(cyclic_peptide, 3) + ) + assert residue_graph_features(cyclic_peptide) != residue_graph_features( + peptide_graph("AGSLF", cyclic=True) + ) + + +@pytest.mark.parametrize( + "single, parts", + [("LAT", ("GAL", "BGC")), ("SUC", ("GLC", "FRU"))], + ids=["lactose", "sucrose"], +) +def test_same_molecule_survives_a_different_decomposition(single, parts): + """One CCD code or several linked ones can denote the same molecule. + + Heavy atoms confirm the identity: a glycosidic bond loses one oxygen, so + the single code carries the components' atoms minus one. + """ + from rdkit import Chem + + heavy = lambda code: Chem.MolFromSmiles(_ccd_smiles(code)).GetNumHeavyAtoms() # noqa: E731 + assert heavy(single) == sum(heavy(part) for part in parts) - 1 + + smiles = _ccd_smiles(single) + as_one = ResidueGraph((single,), (frozenset(),), (0,)) + as_several = ccd_code_residue_graph("-".join(parts)) + + # Residue labels share nothing across the regrouping. + assert composite_similarity(as_one, as_several) == 0.0 + # Sharing one feature space does not privilege either decomposition. + combined = ligand_similarity( + ligand_features(smiles, as_one), ligand_features(smiles, as_several) + ) + assert combined > 0.7 + + +def test_ligand_similarity_separates_what_fingerprints_alone_cannot(cyclic_peptide): + """The scramble ECFP4 cannot see, still separated once residues count.""" + features = lambda seq: ligand_features( # noqa: E731 + *reversed(build_peptide(seq, cyclic=True)) + ) + reference, identical, scrambled = ( + features("AGSFL"), + features("AGSFL"), + features("AGSLF"), + ) + + assert ligand_similarity(reference, identical) == 1.0 + assert ligand_similarity(reference, scrambled) < 1.0 + assert ligand_similarity(reference, Counter()) == 0.0 + + +def test_residue_counts_separate_a_repeat_from_its_unit(): + """Presence-only features cannot see multiplicity; counted ones can. + + A pentapeptide and a head-to-tail decapeptide of the same residues have the + identical set of circular environments and the identical set of residue + labels, so every presence-only comparison scores them 1.000. + """ + short_graph, short_smiles = build_peptide("AGSFL", cyclic=True) + long_graph, long_smiles = build_peptide("AGSFLAGSFL", cyclic=True) + assert len(long_graph.labels) == 2 * len(short_graph.labels) + + short, long = ( + ligand_features(short_smiles, short_graph), + ligand_features(long_smiles, long_graph), + ) + # Same feature *keys* either way - only the counts differ. + assert set(short) == set(long) + assert ligand_similarity(short, long) < 1.0 + + presence_only = Counter(dict.fromkeys(short, 1)), Counter(dict.fromkeys(long, 1)) + assert ligand_similarity(*presence_only) == 1.0 diff --git a/tests/data/test_chain_modifications.py b/tests/data/test_chain_modifications.py new file mode 100644 index 000000000..a2f49d73a --- /dev/null +++ b/tests/data/test_chain_modifications.py @@ -0,0 +1,48 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import pyarrow as pa + +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.cif_utils import read_mmcif_file +from plinder.data.annotations.protein_utils import get_modified_residues +from plinder.data.pipeline.collate import ENTRY_CHAIN_SCHEMA + +CIF_6M92 = "xx/pdb_00006m92/pdb_00006m92_xyz-enrich.cif.gz" + + +def test_modified_residues_come_from_seqres_with_deposited_parent(test_dir): + block = list(read_mmcif_file(test_dir / CIF_6M92).values())[0] + + assert get_modified_residues(block) == {"C": ["33:SEP:C:18>SER (modified residue)"]} + + +def test_modified_residues_fall_back_to_the_ccd_parent(test_dir): + block = list(read_mmcif_file(test_dir / CIF_6M92).values())[0] + assert "pdbx_struct_mod_residue" in block + del block["pdbx_struct_mod_residue"] + + assert get_modified_residues(block) == {"C": ["33:SEP:C:18>SER"]} + + +def test_entry_chain_table_carries_modifications_and_noncanonical_sequence(test_dir): + entry = Entry.from_cif_file(test_dir / CIF_6M92, include_interfaces=False) + + assert entry.chains["C"].modified_residues == ["33:SEP:C:18>SER (modified residue)"] + assert entry.chains["A"].modified_residues == [] + assert entry.chain_to_seqres["C"][17] == "S" + assert "(SEP)" in entry.chain_to_seqres_noncanonical["C"] + assert "(" not in entry.chain_to_seqres_noncanonical["A"] + + frame = entry.chains_to_df() + table = pa.Table.from_pandas(frame, schema=ENTRY_CHAIN_SCHEMA, preserve_index=False) + rows = {row["chain_asym_id"]: row for row in table.to_pylist()} + assert rows["C"]["chain_modified_residues"] == [ + "33:SEP:C:18>SER (modified residue)" + ] + assert ( + rows["C"]["chain_sequence_noncanonical"] + == entry.chain_to_seqres_noncanonical["C"] + ) + assert rows["A"]["chain_modified_residues"] == [] diff --git a/tests/data/test_clusters.py b/tests/data/test_clusters.py index 5892462be..71d8c0276 100644 --- a/tests/data/test_clusters.py +++ b/tests/data/test_clusters.py @@ -1,11 +1,1963 @@ -def test_make_components_and_communities(write_plinder_mount): - from plinder.data.clusters import make_components_and_communities +import json +from os import utime +from pathlib import Path - i = len(list((write_plinder_mount / "clusters").rglob("*"))) - make_components_and_communities( - data_dir=write_plinder_mount, - metric="pocket_lddt", +import networkit as nk +import numpy as np +import pandas as pd +import pytest + + +def test_slurm_zero_memory_does_not_limit_duckdb(monkeypatch): + from plinder.data.clusters import _set_slurm_memory_limit + + calls = [] + + class Connection: + def execute(self, query, values): + calls.append((query, values)) + + monkeypatch.setenv("SLURM_MEM_PER_NODE", "0") + _set_slurm_memory_limit(Connection(), 3) + assert calls == [] + + monkeypatch.setenv("SLURM_MEM_PER_NODE", "1000") + _set_slurm_memory_limit(Connection(), 4) + assert calls == [("SET memory_limit = ?", ["800MB"])] + + +def _component_partition(labels: pd.DataFrame) -> set[frozenset[str]]: + return { + frozenset(group["ligand_id"].astype(str)) + for _, group in labels.groupby("label") + } + + +def _write_interface_cluster_universe( + index_dir: Path, interface_ids: list[str] +) -> None: + """Write identity representative metadata for focused cluster tests.""" + pd.DataFrame({"representative_system_id": interface_ids}).to_parquet( + index_dir / "interface_representatives.parquet", index=False + ) + half_ids = [ + f"{system_id}::side={side}" for system_id in interface_ids for side in (1, 2) + ] + pd.DataFrame({"half_interface_id": half_ids}).to_parquet( + index_dir / "interface_half_representatives.parquet", index=False + ) + pd.DataFrame( + { + "system_id": interface_ids, + "representative_system_id": interface_ids, + "side_1_half_interface_id": [ + f"{system_id}::side=1" for system_id in interface_ids + ], + "side_2_half_interface_id": [ + f"{system_id}::side=2" for system_id in interface_ids + ], + } + ).to_parquet(index_dir / "interface_membership.parquet", index=False) + + +def test_exact_threshold_components_preserve_bridge_edges_across_shards(): + from plinder.data.clusters import ( + count_crossing_component_edges, + make_exact_threshold_components, + ) + + # A is a deliberately bad representative for the 100% component {A, B}: + # A-C is below 70, but B-C is a qualifying bridge that must not be lost. + shards = [ + pd.DataFrame( + { + "query_node": ["A", "A", "D"], + "target_node": ["B", "C", "E"], + "similarity": [100, 60, 95], + } + ), + pd.DataFrame( + { + "query_node": ["B", "C", "E"], + "target_node": ["C", "D", "F"], + "similarity": [70, 50, 30], + } + ), + ] + labels = make_exact_threshold_components( + edge_batches=shards, + all_nodes=["A", "B", "C", "D", "E", "F", "G"], + thresholds=[30, 50, 70, 90, 100], + forest_fan_in=2, + ) + + assert _component_partition(labels[100]) == { + frozenset({"A", "B"}), + frozenset({"C"}), + frozenset({"D"}), + frozenset({"E"}), + frozenset({"F"}), + frozenset({"G"}), + } + assert frozenset({"A", "B", "C"}) in _component_partition(labels[70]) + assert frozenset({"A", "B", "C", "D", "E"}) in _component_partition(labels[50]) + assert _component_partition(labels[30]) == { + frozenset({"A", "B", "C", "D", "E", "F"}), + frozenset({"G"}), + } + assert count_crossing_component_edges( + edge_batches=shards, + labels_by_threshold=labels, + ) == {100: 0, 90: 0, 70: 0, 50: 0, 30: 0} + + +def test_exact_threshold_components_match_full_graph_and_are_order_independent(): + from plinder.data.clusters import make_exact_threshold_components + + shards = [ + pd.DataFrame( + { + "query_node": ["A", "B", "C", "D"], + "target_node": ["B", "C", "A", "E"], + "similarity": [95, 70, 50, 30], + } + ), + pd.DataFrame( + { + "query_node": ["E", "F", "G", "A"], + "target_node": ["F", "G", "D", "A"], + "similarity": [100, 50, 29, 100], + } + ), + ] + nodes = list("ABCDEFGH") + thresholds = [100, 90, 70, 50, 30] + forward = make_exact_threshold_components( + edge_batches=shards, + all_nodes=nodes, + thresholds=thresholds, + forest_fan_in=2, + ) + reverse = make_exact_threshold_components( + edge_batches=reversed(shards), + all_nodes=reversed(nodes), + thresholds=reversed(thresholds), + forest_fan_in=2, + ) + + for threshold in thresholds: + qualifying = pd.concat(shards, ignore_index=True) + qualifying = qualifying[qualifying["similarity"] >= threshold] + expected = {frozenset({node}) for node in nodes} + if not qualifying.empty: + # A tiny independent union implementation is clearer than relying on + # the production forest reducer to construct the expected partition. + groups = {node: {node} for node in nodes} + for edge in qualifying.itertuples(index=False): + merged = groups[str(edge.query_node)] | groups[str(edge.target_node)] + for node in merged: + groups[node] = merged + expected = {frozenset(group) for group in groups.values()} + assert _component_partition(forward[threshold]) == expected + assert forward[threshold].equals(reverse[threshold]) + + +def test_crossing_component_edge_validation_detects_split(): + from plinder.data.clusters import count_crossing_component_edges + + edges = pd.DataFrame( + { + "query_node": ["A", "B"], + "target_node": ["B", "C"], + "similarity": [80, 40], + } + ) + labels = { + 50: pd.DataFrame({"ligand_id": ["A", "B", "C"], "label": ["c0", "c1", "c2"]}), + 30: pd.DataFrame({"ligand_id": ["A", "B", "C"], "label": ["c0", "c0", "c1"]}), + } + + assert count_crossing_component_edges( + edge_batches=[edges], + labels_by_threshold=labels, + ) == {50: 1, 30: 1} + + +def test_exact_strong_components_preserve_cross_shard_directional_cycle(): + from plinder.data.clusters import make_exact_threshold_components + + shards = [ + pd.DataFrame( + { + "query_node": ["A", "D"], + "target_node": ["B", "A"], + "similarity": [90, 90], + } + ), + pd.DataFrame( + { + "query_node": ["B"], + "target_node": ["C"], + "similarity": [70], + } + ), + pd.DataFrame( + { + "query_node": ["C"], + "target_node": ["A"], + "similarity": [50], + } + ), + ] + labels = make_exact_threshold_components( + edge_batches=shards, + all_nodes=["A", "B", "C", "D"], + thresholds=[50, 70, 90], + forest_fan_in=2, + directed=True, + ) + + assert _component_partition(labels[90]) == { + frozenset({"A"}), + frozenset({"B"}), + frozenset({"C"}), + frozenset({"D"}), + } + assert _component_partition(labels[70]) == _component_partition(labels[90]) + assert _component_partition(labels[50]) == { + frozenset({"A", "B", "C"}), + frozenset({"D"}), + } + + +def test_weak_and_strong_components_share_one_input_scan(): + from plinder.data.clusters import ( + make_exact_weak_and_strong_threshold_components, + ) + + iterations = 0 + + def batches(): + nonlocal iterations + iterations += 1 + if iterations > 1: + raise AssertionError("edge batches were scanned more than once") + yield pd.DataFrame( + { + "query_node": ["A", "B"], + "target_node": ["B", "A"], + "similarity": [70, 50], + } + ) + + labels = make_exact_weak_and_strong_threshold_components( + edge_batches=batches(), + all_nodes=["A", "B", "C"], + thresholds=[50, 70], + forest_fan_in=2, + ) + + assert iterations == 1 + assert frozenset({"A", "B"}) in _component_partition(labels[False][70]) + assert _component_partition(labels[True][70]) == { + frozenset({"A"}), + frozenset({"B"}), + frozenset({"C"}), + } + assert frozenset({"A", "B"}) in _component_partition(labels[True][50]) + + +def test_component_reduction_shards_are_resumable_and_merge_exactly(tmp_path): + from plinder.data.clusters import ( + make_exact_threshold_components, + merge_component_reduction_shards, + write_component_reduction_shard, + ) + + nodes = list("ABCDE") + thresholds = [50, 70, 100] + shards = [ + pd.DataFrame( + { + "query_node": ["A", "B", "C"], + "target_node": ["B", "C", "A"], + "similarity": [100, 70, 50], + } + ), + pd.DataFrame( + { + "query_node": ["D", "E", "C"], + "target_node": ["E", "D", "D"], + "similarity": [70, 50, 50], + } + ), + ] + reduction_dirs = [] + for shard_index, shard in enumerate(shards): + source = tmp_path / f"source-{shard_index}.parquet" + shard.to_parquet(source, index=False) + reduction_dir = tmp_path / "reductions" / str(shard_index) + write_component_reduction_shard( + edge_batches=[shard], + all_nodes=nodes, + thresholds=thresholds, + source_path=source, + output_dir=reduction_dir, + forest_fan_in=2, + ) + reduction_dirs.append(reduction_dir) + + merged = merge_component_reduction_shards( + reduction_dirs=reduction_dirs, + all_nodes=nodes, + thresholds=thresholds, + forest_fan_in=2, + parquet_batch_size=2, + ) + direct = make_exact_threshold_components( + edge_batches=shards, + all_nodes=nodes, + thresholds=thresholds, + forest_fan_in=2, + ) + for threshold in thresholds: + assert merged[False][threshold].equals(direct[threshold]) + + def should_not_be_read(): + raise AssertionError("completed reduction unexpectedly rescanned its source") + yield pd.DataFrame() + + cached = write_component_reduction_shard( + edge_batches=should_not_be_read(), + all_nodes=nodes, + thresholds=thresholds, + source_path=tmp_path / "source-0.parquet", + output_dir=reduction_dirs[0], + forest_fan_in=2, + ) + assert cached["status"] == "complete" + + +def test_component_score_batches_read_reciprocal_minimum_edges(tmp_path): + from plinder.data.clusters import iter_component_score_batches + + source = tmp_path / "symmetric.parquet" + pd.DataFrame( + { + "query_node": ["l1", "l2"], + "target_node": ["l2", "l3"], + "similarity": [70.0, 95.0], + } + ).to_parquet(source, index=False) + + result = pd.concat( + iter_component_score_batches( + source_path=source, + metric="sucos_shape_pocket_qcov", + batch_size=1, + ), + ignore_index=True, + ) + + assert result.to_dict("records") == [ + {"query_node": "l1", "target_node": "l2", "similarity": 70.0}, + {"query_node": "l2", "target_node": "l3", "similarity": 95.0}, + ] + + +@pytest.mark.parametrize("compact", [False, True]) +def test_symmetric_edge_shards_take_minimum_of_directional_maxima(tmp_path, compact): + from plinder.data.clusters import ( + make_directed_cover_component_reduction, + make_directed_set_cover, + merge_directed_cover_component_reductions, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + metric = "sucos_shape_pocket_qcov" + index_dir = tmp_path / "index" + score_dir = ( + tmp_path / "exports" / "ligand_similarity_scores" + if compact + else tmp_path / "scores" / "search_db=holo" + ) + index_dir.mkdir(parents=True) + score_dir.mkdir(parents=True) + pd.DataFrame( + { + "system_id": ["s1", "s2", "s3", "s4"], + "ligand_id": ["l1", "l2", "l3", "l4"], + "system_type": ["holo"] * 4, + "ligand_is_proper": [True] * 4, + "system_proper_num_pocket_residues": [200, 20, 200, 20], + "system_proper_num_interactions": [1, 10, 1, 10], + "system_proper_ligand_max_molecular_weight": [100, 300, 100, 300], + "system_pass_validation_criteria": [True, False, True, False], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + scores = pd.DataFrame( + { + "query_system": ["s1", "s1", "s2", "s1", "s4"], + "query_ligand_id": ["l1", "l1", "l2", "l1", "l4"], + "target_system": ["s2", "s2", "s1", "s3", "s3"], + "target_ligand_id": ["l2", "l2", "l1", "l3", "l3"], + "metric": [metric] * 5, + "similarity": [80, 75, 60, 90, 85], + } + ) + if compact: + scores = scores.drop(columns="metric").rename( + columns={"similarity": "sucos_shape"} + ) + scores["pocket_qcov"] = 100 + scores.to_parquet(score_dir / "part.parquet", index=False) + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[metric], + source_batch_size=1, + bucket_count=1, + ) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=plan["batches"][0], + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + ) + result = write_symmetric_edge_shard( + data_dir=tmp_path, + metric=metric, + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, + ) + + assert result["rows"] == 3 + edges = pd.read_parquet( + tmp_path + / "ligand_clusters/symmetric_edges" + / f"metric={metric}/bucket=000.parquet" + ).set_index(["query_node", "target_node"]) + assert edges.loc[("l1", "l2"), "forward_similarity"] == pytest.approx(80.0) + assert edges.loc[("l1", "l2"), "reverse_similarity"] == pytest.approx(60.0) + assert edges.loc[("l1", "l2"), "similarity"] == pytest.approx(60.0) + assert edges.loc[("l1", "l2"), "maximum_similarity"] == pytest.approx(80.0) + assert edges.loc[("l1", "l3"), "forward_similarity"] == pytest.approx(90.0) + assert pd.isna(edges.loc[("l1", "l3"), "reverse_similarity"]) + assert pd.isna(edges.loc[("l1", "l3"), "similarity"]) + assert edges.loc[("l1", "l3"), "maximum_similarity"] == pytest.approx(90.0) + assert edges.loc[("l3", "l4"), "reverse_similarity"] == pytest.approx(85.0) + assert pd.isna(edges.loc[("l3", "l4"), "forward_similarity"]) + assert pd.isna(edges.loc[("l3", "l4"), "similarity"]) + + edge_path = ( + tmp_path + / "ligand_clusters/symmetric_edges" + / f"metric={metric}/bucket=000.parquet" + ) + make_directed_cover_component_reduction( + data_dir=tmp_path, + metric=metric, + thresholds=[90], + source_path=edge_path, + ) + merge_directed_cover_component_reductions( + data_dir=tmp_path, + metric=metric, + thresholds=[90], + ) + cover_path = make_directed_set_cover( + data_dir=tmp_path, + metric=metric, threshold=50, + scratch_dir=tmp_path / "scratch-cover", + threads=1, + ) + cover = pd.read_parquet(cover_path).set_index("ligand_id") + assert cover.loc["l1", "centroid_ligand_id"] == "l1" + assert cover.loc["l1", "similarity_to_centroid"] == pytest.approx(100.0) + assert cover.loc["l1", "coverage_count"] == 2 + assert cover.loc["l1", "coverage_fraction"] == pytest.approx(0.5) + assert cover.loc["l2", "centroid_ligand_id"] == "l1" + assert cover.loc["l3", "centroid_ligand_id"] == "l3" + assert cover.loc["l3", "coverage_count"] == 3 + assert cover.loc["l3", "coverage_fraction"] == pytest.approx(0.75) + assert cover.loc["l4", "centroid_ligand_id"] == "l3" + assert cover.loc["l4", "similarity_to_centroid"] == pytest.approx(85.0) + assert ( + cover.loc["l3", "representative_selection_order"] + < cover.loc["l1", "representative_selection_order"] + ) + + relaxed_cover_path = make_directed_set_cover( + data_dir=tmp_path, + metric=metric, + threshold=90, + scratch_dir=tmp_path / "scratch-relaxed-cover", + threads=1, + ) + relaxed_cover = pd.read_parquet(relaxed_cover_path).set_index("ligand_id") + assert relaxed_cover.loc["l4", "centroid_ligand_id"] == "l3" + assert relaxed_cover.loc["l4", "similarity_to_centroid"] == pytest.approx(85.0) + assert relaxed_cover.loc["l4", "assignment_threshold"] == 50 + assert relaxed_cover.loc["l3", "representative_selection_threshold"] == 90 + assert relaxed_cover.loc["l1", "representative_selection_threshold"] == 50 + + +def test_interface_clusters_use_directed_cover_pipeline(tmp_path): + from plinder.data.clusters import ( + make_directed_cover_component_reduction, + make_directed_set_covers, + merge_directed_cover_component_reductions, + prepare_component_node_universe, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + metric = "interface_qcov" + interfaces = ["i1", "i2", "i3", "i4"] + index_dir = tmp_path / "index" + score_dir = tmp_path / "interface_scores" + index_dir.mkdir() + score_dir.mkdir() + pd.DataFrame({"system_id": interfaces}).to_parquet( + index_dir / "interface_annotation_table.parquet", + index=False, + ) + _write_interface_cluster_universe(index_dir, interfaces) + pd.DataFrame( + { + "query_system": ["i1", "i2", "i1", "i4"], + "target_system": ["i2", "i1", "i3", "i3"], + "metric": [metric] * 4, + "similarity": [80, 60, 90, 85], + } + ).to_parquet(score_dir / "shard=ab.parquet", index=False) + + prepare_component_node_universe(tmp_path, entity_type="interface") + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[metric], + source_batch_size=1, + bucket_count=1, + entity_type="interface", + ) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=plan["batches"][0], + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + entity_type="interface", + ) + write_symmetric_edge_shard( + data_dir=tmp_path, + metric=metric, + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, + entity_type="interface", + ) + edge_path = ( + tmp_path + / "interface_clusters/symmetric_edges" + / f"metric={metric}/bucket=000.parquet" + ) + edges = pd.read_parquet(edge_path).set_index(["query_node", "target_node"]) + assert edges.loc[("i1", "i2"), "similarity"] == pytest.approx(60.0) + assert pd.isna(edges.loc[("i1", "i3"), "similarity"]) + assert edges.loc[("i1", "i3"), "maximum_similarity"] == pytest.approx(90.0) + + make_directed_cover_component_reduction( + data_dir=tmp_path, + metric=metric, + thresholds=[30, 50], + source_path=edge_path, + entity_type="interface", + ) + merge_directed_cover_component_reductions( + data_dir=tmp_path, + metric=metric, + thresholds=[30, 50], + entity_type="interface", + ) + cover_paths = make_directed_set_covers( + data_dir=tmp_path, + metric=metric, + thresholds=[90, 50, 30], + scratch_dir=tmp_path / "scratch-cover", + threads=3, + entity_type="interface", + ) + + assert [path.name for path in cover_paths] == [ + "threshold=90.parquet", + "threshold=50.parquet", + "threshold=30.parquet", + ] + cover = pd.read_parquet(cover_paths[1]).set_index("system_id") + assert cover.loc["i1", "centroid_system_id"] == "i1" + assert cover.loc["i2", "centroid_system_id"] == "i1" + assert cover.loc["i2", "similarity_to_centroid"] == pytest.approx(60.0) + assert cover.loc["i4", "centroid_system_id"] == "i3" + + from plinder.data.pipeline.score import summarize_clustering_artifacts + + summary = summarize_clustering_artifacts( + tmp_path, + metrics=[metric], + thresholds=[90, 50, 30], + entity_type="interface", + ) + assert summary["entity_type"] == "interface" + assert summary["artifact_count"] == 3 + + +def test_interface_node_universe_contains_only_scoring_representatives(tmp_path): + from plinder.data.clusters import ( + component_node_universe, + prepare_component_node_universe, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame({"system_id": ["i1", "i2"]}).to_parquet( + index_dir / "interface_annotation_table.parquet", index=False + ) + pd.DataFrame({"representative_system_id": ["i1"]}).to_parquet( + index_dir / "interface_representatives.parquet", index=False + ) + half_ids = ["i1::side=1", "i1::side=2"] + pd.DataFrame({"half_interface_id": half_ids}).to_parquet( + index_dir / "interface_half_representatives.parquet", index=False + ) + pd.DataFrame( + { + "system_id": ["i1", "i2"], + "representative_system_id": ["i1", "i1"], + "side_1_half_interface_id": [half_ids[0], half_ids[0]], + "side_2_half_interface_id": [half_ids[1], half_ids[1]], + } + ).to_parquet(index_dir / "interface_membership.parquet", index=False) + + report = prepare_component_node_universe(tmp_path, entity_type="interface") + + assert report["interface_count"] == 1 + assert report["interface_side_count"] == 2 + assert component_node_universe( + data_dir=tmp_path, + metric="interface_qcov", + entity_type="interface", + )[0] == ["i1"] + assert ( + component_node_universe( + data_dir=tmp_path, + metric="interface_side_qcov", + entity_type="interface", + )[0] + == half_ids + ) + + +def test_interface_side_clusters_use_independent_side_nodes(tmp_path): + from plinder.data.clusters import ( + component_node_universe, + prepare_component_node_universe, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + index_dir = tmp_path / "index" + score_dir = tmp_path / "interface_scores" + index_dir.mkdir() + score_dir.mkdir() + pd.DataFrame({"system_id": ["i1", "i2"]}).to_parquet( + index_dir / "interface_annotation_table.parquet", + index=False, + ) + _write_interface_cluster_universe(index_dir, ["i1", "i2"]) + pd.DataFrame( + { + "query_system": ["i1::side=1", "i2::side=2"], + "target_system": ["i2::side=2", "i1::side=1"], + "metric": ["interface_side_qcov"] * 2, + "similarity": [80, 60], + } + ).to_parquet(score_dir / "shard=ab.parquet", index=False) + + prepare_component_node_universe(tmp_path, entity_type="interface") + nodes, _ = component_node_universe( + data_dir=tmp_path, + metric="interface_side_qcov", + entity_type="interface", + ) + assert nodes == [ + "i1::side=1", + "i1::side=2", + "i2::side=1", + "i2::side=2", + ] + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=["interface_side_qcov"], + source_batch_size=1, + bucket_count=1, + entity_type="interface", + ) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=plan["batches"][0], + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + entity_type="interface", + ) + write_symmetric_edge_shard( + data_dir=tmp_path, + metric="interface_side_qcov", + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, + entity_type="interface", + ) + edges = pd.read_parquet( + tmp_path + / "interface_clusters/symmetric_edges/metric=interface_side_qcov" + / "bucket=000.parquet" + ).set_index(["query_node", "target_node"]) + assert edges.loc[("i1::side=1", "i2::side=2"), "similarity"] == pytest.approx(60.0) + + +def test_interface_clusters_prefer_compact_similarity_tables(tmp_path): + from plinder.data.clusters import ( + prepare_component_node_universe, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame({"system_id": ["i1", "i2"]}).to_parquet( + index_dir / "interface_annotation_table.parquet", index=False + ) + _write_interface_cluster_universe(index_dir, ["i1", "i2"]) + raw_dir = tmp_path / "interface_scores" + raw_dir.mkdir() + pd.DataFrame( + { + "query_system": ["i1"], + "target_system": ["i2"], + "metric": ["interface_qcov"], + "similarity": [5], + } + ).to_parquet(raw_dir / "shard=ab.parquet", index=False) + exports = tmp_path / "exports" + exports.mkdir() + pd.DataFrame( + { + "query_system": ["i1", "i1", "i2"], + "target_system": ["i2", "i2", "i1"], + "similarity": [80, 75, 60], + } + ).to_parquet(exports / "interface_similarity_scores.parquet", index=False) + pd.DataFrame( + { + "query_half_interface_id": ["i1::side=1", "i2::side=2"], + "target_half_interface_id": ["i2::side=2", "i1::side=1"], + "similarity": [90, 70], + } + ).to_parquet(exports / "interface_half_similarity_scores.parquet", index=False) + + prepare_component_node_universe(tmp_path, entity_type="interface") + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=["interface_qcov", "interface_side_qcov"], + source_batch_size=1, + bucket_count=1, + entity_type="interface", + ) + assert {batch["kind"] for batch in plan["batches"]} == { + "interface_export_interface_qcov", + "interface_export_interface_side_qcov", + } + for batch in plan["batches"]: + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=batch, + scratch_dir=tmp_path / "scratch-fragments" / batch["key"], + threads=1, + entity_type="interface", + ) + for metric, pair, expected in ( + ("interface_qcov", ("i1", "i2"), 60.0), + ("interface_side_qcov", ("i1::side=1", "i2::side=2"), 70.0), + ): + write_symmetric_edge_shard( + data_dir=tmp_path, + metric=metric, + bucket=0, + scratch_dir=tmp_path / "scratch-shards" / metric, + threads=1, + entity_type="interface", + ) + edges = pd.read_parquet( + tmp_path + / "interface_clusters/symmetric_edges" + / f"metric={metric}/bucket=000.parquet" + ).set_index(["query_node", "target_node"]) + assert edges.loc[pair, "similarity"] == pytest.approx(expected) + if metric == "interface_qcov": + assert edges.loc[pair, "forward_similarity"] == pytest.approx(80.0) + + +def test_empty_interface_universe_publishes_typed_empty_cover(tmp_path): + from plinder.data.clusters import ( + make_directed_cover_component_reduction, + make_directed_set_cover, + merge_directed_cover_component_reductions, + prepare_component_node_universe, + prepare_symmetric_edge_plan, + write_symmetric_edge_shard, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame({"system_id": pd.Series(dtype="string")}).to_parquet( + index_dir / "interface_annotation_table.parquet", + index=False, + ) + _write_interface_cluster_universe(index_dir, []) + prepare_component_node_universe(tmp_path, entity_type="interface") + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=["interface_qcov"], + bucket_count=1, + entity_type="interface", + ) + assert plan["batches"] == [] + write_symmetric_edge_shard( + data_dir=tmp_path, + metric="interface_qcov", + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + entity_type="interface", + ) + edge_path = ( + tmp_path + / "interface_clusters/symmetric_edges/metric=interface_qcov" + / "bucket=000.parquet" + ) + make_directed_cover_component_reduction( + data_dir=tmp_path, + metric="interface_qcov", + thresholds=[50], + source_path=edge_path, + entity_type="interface", + ) + merge_directed_cover_component_reductions( + data_dir=tmp_path, + metric="interface_qcov", + thresholds=[50], + entity_type="interface", + ) + cover = make_directed_set_cover( + data_dir=tmp_path, + metric="interface_qcov", + threshold=50, + entity_type="interface", + ) + + frame = pd.read_parquet(cover) + assert frame.empty + assert "system_id" in frame.columns + + from plinder.data.pipeline.score import summarize_clustering_artifacts + + summary = summarize_clustering_artifacts( + tmp_path, + metrics=["interface_qcov"], + thresholds=[50], + entity_type="interface", + ) + assert summary["status"] == "complete" + assert summary["artifact_count"] == 1 + + +def test_interface_cluster_plan_requires_scores_for_nonempty_universe(tmp_path): + from plinder.data.clusters import ( + prepare_component_node_universe, + prepare_symmetric_edge_plan, + ) + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame({"system_id": ["i1"]}).to_parquet( + index_dir / "interface_annotation_table.parquet", + index=False, + ) + _write_interface_cluster_universe(index_dir, ["i1"]) + prepare_component_node_universe(tmp_path, entity_type="interface") + + with pytest.raises( + FileNotFoundError, + match="no raw interface score sources found", + ): + prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=["interface_qcov"], + entity_type="interface", + ) + + +def test_symmetric_edge_fragment_validation_can_be_scoped_to_one_bucket(tmp_path): + from plinder.data.clusters import _completed_symmetric_fragment_batch + + batch = {"key": "batch-key", "kind": "score"} + plan = {"plan_hash": "plan-hash"} + output_dir = ( + tmp_path + / "ligand_clusters" + / "symmetric_edges" + / "fragments" + / "batch=batch-key" + ) + selected = output_dir / "metric=pocket_qcov/bucket=0/data.parquet" + unrelated = output_dir / "metric=pli_qcov/bucket=1/data.parquet" + selected.parent.mkdir(parents=True) + unrelated.parent.mkdir(parents=True) + selected.write_bytes(b"selected") + unrelated.write_bytes(b"unrelated") + manifest = { + "version": 1, + "plan_hash": plan["plan_hash"], + "batch": batch, + "outputs": [ + { + "path": selected.relative_to(output_dir).as_posix(), + "size": selected.stat().st_size, + }, + { + "path": unrelated.relative_to(output_dir).as_posix(), + "size": unrelated.stat().st_size, + }, + ], + } + (output_dir / "manifest.json").write_text(json.dumps(manifest)) + unrelated.unlink() + + assert ( + _completed_symmetric_fragment_batch( + data_dir=tmp_path, + plan=plan, + batch=batch, + output_prefix="metric=pocket_qcov/bucket=0/", + ) + == manifest + ) + assert ( + _completed_symmetric_fragment_batch( + data_dir=tmp_path, + plan=plan, + batch=batch, + ) + is None + ) + + +def test_greedy_set_cover_assigns_members_to_the_best_representative(): + from plinder.data.clusters import _greedy_set_cover + + nodes = ["l1", "l2", "l3", "l4"] + graph = nk.Graph(len(nodes), weighted=True, directed=False) + graph.addEdges( + ( + np.asarray([0.7, 0.9, 0.75]), + ( + np.asarray([0, 1, 2], dtype=np.uint), + np.asarray([1, 2, 3], dtype=np.uint), + ), + ) + ) + + assert _greedy_set_cover(graph, nodes) == [ + ("l2", ["l1", "l2"]), + ("l3", ["l3", "l4"]), + ] + + +def test_greedy_set_cover_selects_the_largest_residual_gain(): + from plinder.data.clusters import _greedy_set_cover + + nodes = ["broad-other", "preferred-1", "preferred-2"] + graph = nk.Graph(len(nodes), weighted=True, directed=False) + graph.addEdges( + ( + np.asarray([0.9, 0.9]), + ( + np.asarray([0, 0], dtype=np.uint), + np.asarray([1, 2], dtype=np.uint), + ), + ) + ) + + groups = _greedy_set_cover(graph, nodes) + + assert groups == [("broad-other", nodes)] + + +def test_directed_cover_uses_query_to_centroid_scores_and_reassigns(): + from plinder.data.clusters import _greedy_directed_centroid_cover + + nodes = ["a", "b", "c", "d"] + graph = nk.Graph(len(nodes), weighted=True, directed=True) + graph.addEdges( + ( + np.asarray([0.8, 0.6, 0.9]), + ( + np.asarray([0, 2, 2], dtype=np.uint), + np.asarray([1, 1, 3], dtype=np.uint), + ), + ) + ) + + assignments = _greedy_directed_centroid_cover(graph, nodes) + + assert assignments == [ + ("a", "b", pytest.approx(80.0), 1, pytest.approx(0.25)), + ("b", "b", 100.0, 3, pytest.approx(0.75)), + ("c", "d", pytest.approx(90.0), 1, pytest.approx(0.25)), + ("d", "d", 100.0, 2, pytest.approx(0.5)), + ] + + +@pytest.mark.parametrize("primary_threshold", [30, 50, 90, 100]) +def test_indexed_cover_components_preserve_assignments(primary_threshold, tmp_path): + from plinder.data.clusters import ( + _build_outgoing_edge_index, + _greedy_indexed_directed_set_cover, + _IncomingEdgeIndex, + ) + + # Two disconnected components and an isolate, with interleaved node IDs. + # Strict edges exhaust their gain before the relaxed pass covers all nodes. + nodes = ["a", "b", "c", "d", "e", "f", "g"] + incoming = [[], [], [(0, 95), (4, 55)], [(1, 90), (5, 60)], [], [], []] + index = _IncomingEdgeIndex( + offsets=np.asarray([0, 0, 0, 2, 4, 4, 4, 4], dtype=np.int64), + queries=np.asarray( + [q for edges in incoming for q, _ in edges], dtype=np.uint32 + ), + similarities=np.asarray( + [s for edges in incoming for _, s in edges], dtype=np.uint8 + ), + ) + fallback = min(primary_threshold, 50) + + def gains(threshold): + return np.asarray( + [1 + sum(s >= threshold for _, s in edges) for edges in incoming] + ) + + kwargs = dict( + primary_threshold=primary_threshold, + fallback_threshold=fallback, + primary_gains=gains(primary_threshold), + fallback_gains=gains(fallback), + outgoing_index=_build_outgoing_edge_index( + index, + target_index_path=tmp_path / "targets.bin", + similarity_index_path=tmp_path / "scores.bin", + ), + ) + global_result = _greedy_indexed_directed_set_cover(index, nodes, **kwargs) + component_result = _greedy_indexed_directed_set_cover( + index, nodes, components=np.asarray([0, 1, 0, 1, 0, 1, 2]), **kwargs + ) + for expected, actual in zip(global_result[1:], component_result[1:]): + np.testing.assert_array_equal(actual, expected) + assert sorted( + (s.representative, s.threshold, s.marginal_gain) for s in component_result[0] + ) == sorted( + (s.representative, s.threshold, s.marginal_gain) for s in global_result[0] + ) + + +def test_indexed_cover_preserves_selected_centroids_in_perfect_ties(tmp_path): + from plinder.data.clusters import ( + _build_outgoing_edge_index, + _greedy_indexed_directed_set_cover, + _IncomingEdgeIndex, + ) + + index = _IncomingEdgeIndex( + offsets=np.asarray([0, 3, 4, 4, 4, 4], dtype=np.int64), + queries=np.asarray([1, 2, 3, 4], dtype=np.uint32), + similarities=np.asarray([100, 100, 100, 100], dtype=np.uint8), + ) + selections, representatives, similarities, _ = _greedy_indexed_directed_set_cover( + index, + ["a", "b", "c", "d", "e"], + primary_threshold=100, + fallback_threshold=50, + primary_gains=np.asarray([4, 2, 1, 1, 1]), + fallback_gains=np.asarray([4, 2, 1, 1, 1]), + components=np.zeros(5, dtype=np.uint32), + outgoing_index=_build_outgoing_edge_index( + index, + target_index_path=tmp_path / "targets.bin", + similarity_index_path=tmp_path / "scores.bin", + ), + ) + assert [selection.representative for selection in selections] == [0, 1] + np.testing.assert_array_equal(representatives, [0, 1, 0, 0, 1]) + np.testing.assert_array_equal(similarities, [100, 100, 100, 100, 100]) + + +@pytest.mark.parametrize("threshold", [30, 50, 70, 90, 100]) +def test_incremental_cover_matches_reference_without_candidate_rescans( + threshold, tmp_path, monkeypatch +): + from plinder.data.clusters import ( + _build_outgoing_edge_index, + _greedy_directed_set_cover, + _greedy_indexed_directed_set_cover, + _IncomingEdgeIndex, + ) + + rng = np.random.default_rng(42) + size = 60 + nodes = [f"{i:03d}" for i in range(size)] + incoming = [[] for _ in nodes] + graph = nk.Graph(size, weighted=True, directed=True) + for target in range(size): + for query in rng.choice(size, size=20, replace=False): + if query != target: + score = int(rng.integers(30, 101)) + incoming[target].append((query, score)) + graph.addEdge(int(query), target, score / 100) + index = _IncomingEdgeIndex( + offsets=np.r_[0, np.cumsum([len(edges) for edges in incoming])], + queries=np.asarray( + [q for edges in incoming for q, _ in edges], dtype=np.uint32 + ), + similarities=np.asarray( + [s for edges in incoming for _, s in edges], dtype=np.uint8 + ), + ) + outgoing = _build_outgoing_edge_index( + index, + target_index_path=tmp_path / "targets.bin", + similarity_index_path=tmp_path / "scores.bin", + ) + calls = 0 + original = _IncomingEdgeIndex.incoming + + def counted(self, *args): + nonlocal calls + calls += 1 + return original(self, *args) + + monkeypatch.setattr(_IncomingEdgeIndex, "incoming", counted) + fallback = min(threshold, 50) + + def gains(t): + return np.asarray([1 + sum(s >= t for _, s in edges) for edges in incoming]) + + primary_gains = gains(threshold) + actual = _greedy_indexed_directed_set_cover( + index, + nodes, + primary_threshold=threshold, + fallback_threshold=fallback, + primary_gains=primary_gains, + fallback_gains=gains(fallback), + outgoing_index=outgoing, + ) + expected, _ = _greedy_directed_set_cover( + graph, nodes, primary_threshold=threshold, fallback_threshold=fallback + ) + assert actual[0] == expected + assert calls <= 2 * len(expected) + np.testing.assert_array_equal(primary_gains, gains(threshold)) + + +def test_directed_cover_falls_back_to_relaxed_edges_when_strict_gain_ends(): + from plinder.data.clusters import _greedy_directed_set_cover + + nodes = ["q1", "q2", "r1", "r2"] + graph = nk.Graph(len(nodes), weighted=True, directed=True) + graph.addEdges( + ( + np.asarray([0.9, 0.55]), + ( + np.asarray([0, 1], dtype=np.uint), + np.asarray([2, 3], dtype=np.uint), + ), + ) + ) + candidate_mask = np.asarray([False, False, True, True]) + target_mask = np.asarray([True, True, False, False]) + + selections, assignments = _greedy_directed_set_cover( + graph, + nodes, + primary_threshold=90, + fallback_threshold=50, + candidate_mask=candidate_mask, + target_mask=target_mask, + ) + + assert [ + (nodes[item.representative], item.threshold, item.marginal_gain) + for item in selections + ] == [("r1", 90, 1), ("r2", 50, 1)] + assert [ + ( + nodes[item.query], + nodes[item.representative], + item.similarity, + item.threshold, + ) + for item in assignments + ] == [ + ("q1", "r1", pytest.approx(90.0), 90), + ("q2", "r2", pytest.approx(55.0), 50), + ] + + +def test_directed_cover_uses_stable_ids_for_ties_and_self_for_isolates(): + from plinder.data.clusters import _greedy_directed_set_cover + + nodes = ["query", "lower-quality", "higher-quality", "isolated"] + graph = nk.Graph(len(nodes), weighted=True, directed=True) + graph.addEdges( + ( + np.asarray([0.8, 0.8]), + ( + np.asarray([0, 0], dtype=np.uint), + np.asarray([1, 2], dtype=np.uint), + ), + ) + ) + + selections, assignments = _greedy_directed_set_cover( + graph, + nodes, + primary_threshold=70, + fallback_threshold=50, + candidate_mask=np.asarray([False, True, True, False]), + target_mask=np.asarray([True, False, False, True]), + ) + + assert [(nodes[item.representative], item.threshold) for item in selections] == [ + ("higher-quality", 70), + ("isolated", None), + ] + assert [ + (nodes[item.query], nodes[item.representative]) for item in assignments + ] == [("query", "higher-quality"), ("isolated", "isolated")] + + +def test_directed_cover_selects_the_largest_residual_gain(): + from plinder.data.clusters import _greedy_directed_set_cover + + nodes = ["q1", "q2", "q3", "preferred", "broad-other"] + graph = nk.Graph(len(nodes), weighted=True, directed=True) + graph.addEdges( + ( + np.asarray([0.9, 0.9, 0.9, 0.9]), + ( + np.asarray([0, 0, 1, 2], dtype=np.uint), + np.asarray([3, 4, 4, 4], dtype=np.uint), + ), + ) + ) + + selections, assignments = _greedy_directed_set_cover( + graph, + nodes, + primary_threshold=90, + fallback_threshold=50, + candidate_mask=np.asarray([False, False, False, True, True]), + target_mask=np.asarray([True, True, True, False, False]), + ) + + assert [nodes[item.representative] for item in selections] == ["broad-other"] + assert {nodes[item.query] for item in assignments} == {"q1", "q2", "q3"} + + +def test_symmetric_plan_checks_only_sources_for_the_requested_metric(tmp_path): + from plinder.data.clusters import ( + load_symmetric_edge_plan, + prepare_symmetric_edge_plan, + ) + + score_dir = tmp_path / "scores/search_db=holo" + chemical_dir = tmp_path / "ligand_scores" + score_dir.mkdir(parents=True) + chemical_dir.mkdir() + score_source = score_dir / "scores.parquet" + chemical_source = chemical_dir / "chemical.parquet" + score_source.write_text("score") + chemical_source.write_text("chemical") + prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[ + "sucos_shape_pocket_qcov", + "tanimoto_similarity_ecfp4_1024", + ], + source_batch_size=1, + bucket_count=1, + ) + chemical_source.unlink() + + plan = load_symmetric_edge_plan( + tmp_path, + metrics=["sucos_shape_pocket_qcov"], + ) + assert plan["metrics"] == [ + "sucos_shape_pocket_qcov", + "tanimoto_similarity_ecfp4_1024", + ] + with pytest.raises(ValueError, match="raw score source changed"): + load_symmetric_edge_plan( + tmp_path, + metrics=["tanimoto_similarity_ecfp4_1024"], + ) + + +def test_set_cover_stream_rejects_edges_crossing_components(tmp_path): + from plinder.data.clusters import ( + make_set_cover, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + metric = "tanimoto_similarity_ecfp4_1024" + index_dir = tmp_path / "index" + score_dir = tmp_path / "ligand_scores" + fingerprint_dir = tmp_path / "fingerprints" + component_dir = ( + tmp_path + / "ligand_clusters" + / "reductions" + / f"metric={metric}" + / "labels" + / "directed=false" + ) + index_dir.mkdir(parents=True) + score_dir.mkdir() + fingerprint_dir.mkdir() + component_dir.mkdir(parents=True) + pd.DataFrame( + { + "system_id": ["s1", "s2"], + "ligand_id": ["l1", "l2"], + "system_type": ["holo", "holo"], + "ligand_is_proper": [True, True], + "ligand_smiles": ["CC", "CCC"], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": ["CC", "CCC"], + } + ).to_parquet(fingerprint_dir / "ligands_per_smiles.parquet", index=False) + pd.DataFrame( + { + "query_ligand_id": [0], + "target_ligand_id": [1], + metric: [80.0], + } + ).to_parquet(score_dir / "part.parquet", index=False) + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[metric], + source_batch_size=1, + bucket_count=1, + ) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=plan["batches"][0], + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + ) + write_symmetric_edge_shard( + data_dir=tmp_path, + metric=metric, + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, + ) + pd.DataFrame( + { + "ligand_id": ["0", "1"], + "label": ["component0", "component1"], + } + ).to_parquet(component_dir / "threshold=50.parquet", index=False) + + with pytest.raises(ValueError, match="crossing edges"): + make_set_cover( + data_dir=tmp_path, + metric=metric, + threshold=50, + scratch_dir=tmp_path / "scratch", + threads=1, + ) + + +def test_ligand_covers_are_merged_without_system_projection(tmp_path): + from plinder.data.pipeline.utils import finalize_index + + index_dir = tmp_path / "index" + score_dir = tmp_path / "scores" / "search_db=holo" + index_dir.mkdir(parents=True) + score_dir.mkdir(parents=True) + + system_a = "1aaa__1__1.A__1.X_1.Y" + system_b = "2bbb__1__1.B__1.Z" + system_c = "3ccc__1__1.C__1.W" + system_d = "4ddd__1__1.D__1.V" + ligand_a1 = "1aaa__1__1.X" + ligand_a2 = "1aaa__1__1.Y" + ligand_b = "2bbb__1__1.Z" + ligand_c = "3ccc__1__1.W" + ligand_d = "4ddd__1__1.V" + annotation = pd.DataFrame( + { + "system_id": [system_a, system_a, system_b, system_c, system_d], + "system_id_no_biounit": [ + "1aaa__1.A", + "1aaa__1.A", + "2bbb__1.B", + "3ccc__1.C", + "4ddd__1.D", + ], + "system_biounit_id": ["1"] * 5, + "ligand_id": [ligand_a1, ligand_a2, ligand_b, ligand_c, ligand_d], + "ligand_smiles": [ + "CC", + "CCC", + "CCCC", + "CCCCC", + "CCCCCC", + ], + "system_type": ["holo"] * 5, + "system_num_protein_chains": [1] * 5, + "system_num_ligand_chains": [2, 2, 1, 1, 1], + "ligand_is_proper": [True, True, True, True, False], + } + ) + annotation.to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "query_system": [system_a, system_b, system_a, system_a, system_d], + "query_ligand_id": [ + ligand_a1, + ligand_b, + ligand_a2, + ligand_a2, + ligand_d, + ], + "target_system": [system_b, system_a, system_c, system_d, system_a], + "target_ligand_id": [ + ligand_b, + ligand_a1, + ligand_c, + ligand_d, + ligand_a2, + ], + "metric": ["sucos_shape_pocket_qcov"] * 5, + "similarity": [80, 80, 40, 90, 90], + } + ).to_parquet(score_dir / "scores.parquet", index=False) + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + proper_annotation = annotation[annotation["ligand_is_proper"]] + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": proper_annotation["ligand_smiles"], + "ligand_smiles_id": range(len(proper_annotation)), + } + ).to_parquet(fingerprint_dir / "ligand_similarity_annotations.parquet", index=False) + ligand_dir = tmp_path / "ligands" + ligand_dir.mkdir() + pd.DataFrame( + { + "ligand_id": annotation["ligand_id"], + "ligand_is_shape_comparable": [True, True, False, True, False], + } + ).to_parquet(ligand_dir / "part.parquet", index=False) + + directed_cover = ( + tmp_path + / "ligand_sampling/directed_set_cover" + / "metric=sucos_shape_pocket_qcov/threshold=50.parquet" + ) + directed_cover.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": [ligand_a1, ligand_a2, ligand_b, ligand_c], + "label": ["d0", "d1", "d0", "d2"], + "centroid_ligand_id": [ + ligand_a1, + ligand_a2, + ligand_a1, + ligand_c, + ], + "coverage_count": [2, 1, 2, 1], + "coverage_fraction": [0.5, 0.25, 0.5, 0.25], + } + ).to_parquet(directed_cover, index=False) + + component_path = ( + tmp_path + / "ligand_clusters/reductions/metric=sucos_shape_pocket_qcov" + / "labels/directed=false/threshold=50.parquet" + ) + component_path.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": [ligand_a1, ligand_a2, ligand_b, ligand_c], + "label": ["c0", "c1", "c0", "c2"], + } + ).to_parquet(component_path, index=False) + + finalized = finalize_index(data_dir=tmp_path) + cluster_table = pd.read_parquet(index_dir / "ligand_clusters.parquet") + ligand_column = "sucos_shape_pocket_qcov__50__ligand__directed_set_cover" + assert "sucos_shape_pocket_qcov__50__directed_set_cover" not in finalized + assert ligand_column not in finalized + finalized_labels = cluster_table.set_index("ligand_id")[ligand_column] + assert finalized_labels[ligand_a1] == finalized_labels[ligand_b] + assert finalized_labels[ligand_a2] != finalized_labels[ligand_a1] + assert pd.isna(finalized_labels[ligand_d]) + component_column = "sucos_shape_pocket_qcov__50__ligand__reciprocal_component" + components = cluster_table.set_index("ligand_id")[component_column] + assert components[ligand_a1] == components[ligand_b] + assert components[ligand_a2] != components[ligand_a1] + assert pd.isna(components[ligand_d]) + centroid_column = f"{ligand_column}__is_centroid" + finalized_centroids = cluster_table.set_index("ligand_id")[centroid_column] + assert bool(finalized_centroids[ligand_a1]) + assert not bool(finalized_centroids[ligand_b]) + assert not bool( + finalized.set_index("ligand_id").loc[ligand_b, "ligand_is_shape_comparable"] + ) + + +def test_finalize_index_rejects_stale_ligand_cover_universe(tmp_path): + from plinder.data.pipeline.utils import finalize_index + + index_dir = tmp_path / "index" + ligand_dir = tmp_path / "ligands" + fingerprint_dir = tmp_path / "fingerprints" + index_dir.mkdir(parents=True) + ligand_dir.mkdir() + fingerprint_dir.mkdir() + pd.DataFrame( + { + "system_id": ["s1", "s2"], + "system_id_no_biounit": ["s1", "s2"], + "system_type": ["holo", "holo"], + "ligand_id": ["l1", "l2"], + "ligand_is_proper": [True, True], + "ligand_smiles": ["CC", "CCC"], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "ligand_id": ["l1", "l2"], + "ligand_is_shape_comparable": [True, True], + } + ).to_parquet(ligand_dir / "part.parquet", index=False) + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["CC", "CCC"], + "ligand_smiles_id": [0, 1], + } + ).to_parquet( + fingerprint_dir / "ligand_similarity_annotations.parquet", + index=False, + ) + directed_cover = ( + tmp_path + / "ligand_sampling/directed_set_cover" + / "metric=sucos_shape_pocket_qcov/threshold=30.parquet" + ) + directed_cover.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["l1"], + "centroid_ligand_id": ["l1"], + "label": ["d0"], + "coverage_count": [1], + "coverage_fraction": [1.0], + } + ).to_parquet( + directed_cover, + index=False, + ) + + with pytest.raises(ValueError, match="current eligible ligand universe"): + finalize_index(data_dir=tmp_path) + + +def test_finalize_index_rejects_clusters_from_before_targeted_repair(tmp_path): + from plinder.data.pipeline.utils import finalize_index + + index_dir = tmp_path / "index" + ligand_dir = tmp_path / "ligands" + fingerprint_dir = tmp_path / "fingerprints" + index_dir.mkdir(parents=True) + ligand_dir.mkdir() + fingerprint_dir.mkdir() + pd.DataFrame( + { + "system_id": ["s1"], + "system_id_no_biounit": ["s1"], + "system_type": ["holo"], + "ligand_id": ["l1"], + "ligand_is_proper": [True], + "ligand_smiles": ["CC"], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "ligand_id": ["l1"], + "ligand_is_shape_comparable": [True], + } + ).to_parquet(ligand_dir / "part.parquet", index=False) + directed_cover = ( + tmp_path + / "ligand_sampling/directed_set_cover" + / "metric=sucos_shape_pocket_qcov/threshold=30.parquet" + ) + directed_cover.parent.mkdir(parents=True) + pd.DataFrame( + { + "ligand_id": ["l1"], + "centroid_ligand_id": ["l1"], + "label": ["d0"], + } + ).to_parquet( + directed_cover, + index=False, + ) + (index_dir / "collation.json").write_text( + '{"status": "requires_downstream_repair"}' + ) + fingerprint_path = fingerprint_dir / "ligand_similarity_annotations.parquet" + pd.DataFrame( + { + "ligand_rdkit_canonical_smiles": ["CC"], + "ligand_smiles_id": [0], + } + ).to_parquet(fingerprint_path, index=False) + marker_mtime_ns = (index_dir / "collation.json").stat().st_mtime_ns + utime( + fingerprint_path, + ns=(marker_mtime_ns + 1_000_000_000,) * 2, + ) + + with pytest.raises(ValueError, match="cluster artifact predates"): + finalize_index(data_dir=tmp_path) + + +def test_default_cluster_metrics_use_only_pocket_weighted_shape(): + from plinder.core.scores.metrics import ( + LIGAND_CLUSTER_METRICS, + LIGAND_SCORE_NAMES, + is_ligand_level_metric, + ) + from plinder.data.pipeline.config import METRICS + + assert "shape" in LIGAND_SCORE_NAMES + assert "color" in LIGAND_SCORE_NAMES + assert "sucos_shape_pocket_qcov" in METRICS + assert "tanimoto_similarity_ecfp4_1024" in METRICS + assert "shape" not in METRICS + assert "color" not in METRICS + assert "pocket_fident" not in METRICS + assert "pocket_fident_qcov" not in METRICS + assert "pli_unique_qcov" not in LIGAND_SCORE_NAMES + assert "pli_unique_qcov" not in METRICS + assert set(LIGAND_CLUSTER_METRICS) == { + "pocket_qcov", + "pli_qcov", + "sucos_shape_pocket_qcov", + } + assert "shape_tanimoto" not in METRICS + assert "sucos_shape" not in METRICS + assert not any(metric.startswith("protein_lddt") for metric in METRICS) + assert not any(metric.startswith("protein_") for metric in METRICS) + assert all(is_ligand_level_metric(metric) for metric in METRICS) + + +def test_component_node_universe_keeps_large_holo_targets_in_prepared_cache( + tmp_path, monkeypatch +): + from plinder.data import clusters + + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "system_id": ["s1", "s2", "s3"], + "ligand_id": ["l1", "l2", "l3"], + "system_type": ["holo", "holo", "holo"], + "system_num_protein_chains": [1, 6, 1], + "system_num_ligand_chains": [1, 1, 1], + "ligand_is_proper": [True, True, False], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + + report = clusters.prepare_component_node_universe(tmp_path) + assert report["ligand_count"] == 2 + assert report["system_count"] == 2 + monkeypatch.setattr( + clusters, + "_eligible_annotation", + lambda data_dir: pytest.fail("prepared node universe was not reused"), + ) + nodes, systems = clusters.component_node_universe( + data_dir=tmp_path, + metric="pocket_qcov", + ) + assert nodes == ["l1", "l2"] + assert systems == {"s1", "s2"} + + +def test_tanimoto_set_cover_expands_unique_smiles_to_ligands(tmp_path): + from plinder.data.clusters import ( + make_score_component_reduction, + make_set_cover, + merge_score_component_reductions, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + index_dir = tmp_path / "index" + fingerprint_dir = tmp_path / "fingerprints" + score_dir = tmp_path / "ligand_scores" + index_dir.mkdir() + fingerprint_dir.mkdir() + score_dir.mkdir() + + system_a = "1aaa__1__1.A__1.X_1.Y" + system_b = "2bbb__1__1.B__1.Z" + system_c = "3ccc__1__1.C__1.W" + pd.DataFrame( + { + "system_id": [system_a, system_a, system_b, system_c], + "ligand_id": [ + "1aaa__1__1.X", + "1aaa__1__1.Y", + "2bbb__1__1.Z", + "3ccc__1__1.W", + ], + "ligand_molecular_weight": [100.0, 200.0, 150.0, 100.0], + "ligand_smiles": ["CC", "CCC", "CCCC", "CC"], + "ligand_is_proper": [True] * 4, + "ligand_is_ion": [False] * 4, + "ligand_is_artifact": [False] * 4, + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "ligand_smiles_id": [0, 1, 2], + "ligand_rdkit_canonical_smiles": ["CC", "CCC", "CCCC"], + } + ).to_parquet(fingerprint_dir / "ligands_per_smiles.parquet", index=False) + pd.DataFrame( + { + "query_ligand_id": [0, 0, 1, 2, 2], + "target_ligand_id": [0, 2, 1, 0, 2], + "tanimoto_similarity_ecfp4_1024": [100.0, 95.0, 100.0, 95.0, 100.0], + } + ).to_parquet(score_dir / "part.parquet", index=False) + + metric = "tanimoto_similarity_ecfp4_1024" + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[metric], + source_batch_size=1, + bucket_count=1, + ) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=plan["batches"][0], + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + ) + write_symmetric_edge_shard( + data_dir=tmp_path, + metric=metric, + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, + ) + edge_path = ( + tmp_path + / "ligand_clusters/symmetric_edges" + / f"metric={metric}/bucket=000.parquet" + ) + make_score_component_reduction( + data_dir=tmp_path, + metric=metric, + thresholds=[90], + source_path=edge_path, + ) + merge_score_component_reductions( + data_dir=tmp_path, + metric=metric, + thresholds=[90], + ) + output = make_set_cover( + data_dir=tmp_path, + metric=metric, + threshold=90, + scratch_dir=tmp_path / "scratch-cover", + threads=1, + ) + cover = pd.read_parquet(output).set_index("ligand_id") + labels = cover["label"] + assert labels["1aaa__1__1.X"] == labels["2bbb__1__1.Z"] + assert labels["3ccc__1__1.W"] == labels["2bbb__1__1.Z"] + assert labels["1aaa__1__1.Y"] != labels["2bbb__1__1.Z"] + assert cover.loc["1aaa__1__1.X", "centroid_ligand_id"] == "1aaa__1__1.X" + assert cover.loc["2bbb__1__1.Z", "centroid_ligand_id"] == "1aaa__1__1.X" + assert set(cover["cluster"]) == {"set_cover"} + assert not (tmp_path / "ligand_clusters/cluster=components").exists() + assert not (tmp_path / "ligand_clusters/cluster=communities").exists() + assert not (fingerprint_dir / "ligands_per_system.parquet").exists() + + +@pytest.mark.parametrize("metric", ["shape", "color", "sucos_shape"]) +def test_gated_shape_diagnostics_cannot_be_clustered(tmp_path, metric): + from plinder.data.pipeline.score import _cluster_parameters + + with pytest.raises(ValueError, match="sucos_shape_pocket_qcov"): + _cluster_parameters(metrics=[metric], thresholds=[50]) + + +def test_v3_rejects_scores_without_ligand_identifiers(tmp_path): + from plinder.data.clusters import iter_component_score_batches + + index_dir = tmp_path / "index" + score_dir = tmp_path / "scores" / "search_db=holo" + index_dir.mkdir(parents=True) + score_dir.mkdir(parents=True) + pd.DataFrame( + { + "system_id": ["1aaa__1__1.A__1.X"], + "ligand_id": ["1aaa__1__1.X"], + "system_type": ["holo"], + "system_num_protein_chains": [1], + "system_num_ligand_chains": [1], + "ligand_is_proper": [True], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "query_system": ["1aaa__1__1.A__1.X"], + "target_system": ["1aaa__1__1.A__1.X"], + "metric": ["protein_lddt_weighted_sum"], + "similarity": [100], + } + ).to_parquet(score_dir / "scores.parquet", index=False) + + with pytest.raises(ValueError, match="missing"): + list( + iter_component_score_batches( + source_path=score_dir / "scores.parquet", + metric="pocket_qcov", + eligible_systems={"1aaa__1__1.A__1.X"}, + ) + ) + + +def test_two_chemical_metrics_get_separate_per_metric_source_groups(tmp_path): + from plinder.data.clusters import ( + _raw_component_score_sources, + prepare_symmetric_edge_plan, + write_symmetric_edge_fragment_batch, + write_symmetric_edge_shard, + ) + + ecfp4 = "tanimoto_similarity_ecfp4_1024" + mhfp6 = "jaccard_similarity_mhfp6_2048" + # each chemical metric aggregates its own directed-edge shards + (tmp_path / "fingerprints").mkdir() + pd.DataFrame({"ligand_smiles_id": [0, 1, 2]}).to_parquet( + tmp_path / "fingerprints" / "ligands_per_smiles.parquet", index=False + ) + (tmp_path / "ligand_scores").mkdir() + pd.DataFrame( + { + "query_ligand_id": [0, 1], + "target_ligand_id": [1, 2], + ecfp4: [90.0, 40.0], + } + ).to_parquet(tmp_path / "ligand_scores" / "part.parquet", index=False) + (tmp_path / "mhfp6_scores").mkdir() + pd.DataFrame( + { + "query_ligand_id": [0, 0, 1], + "target_ligand_id": [1, 2, 2], + mhfp6: [80.0, 40.0, 35.0], + } + ).to_parquet(tmp_path / "mhfp6_scores" / "part.parquet", index=False) + + # the source dirs are resolved per metric, not shared + assert _raw_component_score_sources(data_dir=tmp_path, metric=ecfp4) == [ + tmp_path / "ligand_scores" / "part.parquet" + ] + assert _raw_component_score_sources(data_dir=tmp_path, metric=mhfp6) == [ + tmp_path / "mhfp6_scores" / "part.parquet" + ] + + plan = prepare_symmetric_edge_plan( + data_dir=tmp_path, + metrics=[ecfp4, mhfp6], + source_batch_size=10, + bucket_count=1, + ) + chemical_batches = [b for b in plan["batches"] if b["kind"] == "chemical"] + # one single-metric group per chemical metric, each with its own source + assert {tuple(b["metrics"]) for b in chemical_batches} == {(ecfp4,), (mhfp6,)} + sources_by_metric = { + b["metrics"][0]: {Path(s["path"]).parent.name for s in b["sources"]} + for b in chemical_batches + } + assert sources_by_metric == {ecfp4: {"ligand_scores"}, mhfp6: {"mhfp6_scores"}} + + # the MHFP6 chemical branch symmetrizes into per-metric shards end to end + mhfp6_batch = next(b for b in chemical_batches if b["metrics"][0] == mhfp6) + write_symmetric_edge_fragment_batch( + data_dir=tmp_path, + batch=mhfp6_batch, + scratch_dir=tmp_path / "scratch-fragments", + threads=1, + ) + write_symmetric_edge_shard( + data_dir=tmp_path, + metric=mhfp6, + bucket=0, + scratch_dir=tmp_path / "scratch-shard", + threads=1, ) - j = len(list((write_plinder_mount / "clusters").rglob("*"))) - assert i < j + edges = pd.read_parquet( + tmp_path + / "ligand_clusters/symmetric_edges" + / f"metric={mhfp6}/bucket=000.parquet" + ).set_index(["query_node", "target_node"]) + # chemical similarity is symmetric: forward == reverse == the stored value + assert edges.loc[("0", "1"), "similarity"] == pytest.approx(80.0) + assert edges.loc[("0", "2"), "similarity"] == pytest.approx(40.0) + assert edges.loc[("1", "2"), "similarity"] == pytest.approx(35.0) diff --git a/tests/data/test_contact_areas.py b/tests/data/test_contact_areas.py new file mode 100644 index 000000000..88ce8375e --- /dev/null +++ b/tests/data/test_contact_areas.py @@ -0,0 +1,270 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import numpy as np +import pytest + +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.cif_utils import build_biounit, read_mmcif_file +from plinder.data.annotations.contact_areas import ( + chain_pair_contact_areas, + partner_contact_areas, + tessellation_atom_mask, +) +from plinder.data.annotations.interface_utils import ( + INTERFACE_ANNOTATION_SCHEMA, + protein_interfaces_to_table, +) + +CIF_1QZ5 = "xx/pdb_00001qz5/pdb_00001qz5_xyz-enrich.cif.gz" +CIF_7CMA = "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + + +def _water_chains(atoms) -> set[str]: + return { + str(chain_id) + for chain_id in np.unique(atoms.chain_id) + if np.all(atoms.res_name[atoms.chain_id == chain_id] == "HOH") + } + + +def test_chain_pair_contact_areas_match_reference_and_exclude_solvent(test_dir): + from voronotalt import biotite_interface # noqa: F401 registers from_biotite_atoms + from voronotalt import voronotalt_python as vlt + + biounit = build_biounit(read_mmcif_file(test_dir / CIF_1QZ5), "1") + water_chains = _water_chains(biounit) + assert water_chains, "fixture must carry a water chain to prove its exclusion" + assert not tessellation_atom_mask(biounit)[ + np.isin(biounit.chain_id, sorted(water_chains)) + ].any() + + areas = chain_pair_contact_areas(biounit) + + assert areas + assert all(chain_a < chain_b for chain_a, chain_b in areas) + assert all(area > 0 for area in areas.values()) + assert not any(water_chains & set(pair) for pair in areas) + # Voronota-LT's own biotite shim (waters and hydrogens dropped, default probe) + # is the reference for the vectorised ball construction. + reference = vlt.MolecularRadicalTessellation.from_biotite_atoms(biounit) + expected = { + tuple(sorted((summary.ID1_chain, summary.ID2_chain))): summary.area + for summary in reference.inter_chain_contact_summaries + } + assert areas.keys() == expected.keys() + for pair, area in areas.items(): + assert area == pytest.approx(expected[pair], rel=1e-9) + + +def _three_chain_toy(distance_ab: float, occluder: bool): + """Two carbon atoms in chains A and B ``distance_ab`` apart on the x axis, + optionally with a chain-C carbon at their midpoint; no ins_code annotation.""" + import biotite.structure as struc + + count = 3 if occluder else 2 + atoms = struc.AtomArray(count) + atoms.coord = np.zeros((count, 3)) + atoms.coord[1, 0] = distance_ab + if occluder: + atoms.coord[2, 0] = distance_ab / 2.0 + atoms.chain_id = np.array(["A", "B", "C"][:count]) + atoms.res_id = np.arange(1, count + 1) + atoms.res_name = np.array(["ALA"] * count) + atoms.atom_name = np.array(["CA"] * count) + atoms.element = np.array(["C"] * count) + atoms.hetero = np.zeros(count, dtype=bool) + if "ins_code" in atoms.get_annotation_categories(): + atoms.del_annotation("ins_code") + return atoms + + +def test_chain_pair_contact_areas_follow_contact_geometry(): + # Two carbons 4 ร… apart overlap once each is grown by the 1.4 ร… probe. + touching = chain_pair_contact_areas(_three_chain_toy(4.0, occluder=False)) + assert list(touching) == [("A", "B")] + assert touching[("A", "B")] > 0 + + # Beyond the summed probe-expanded radii there is no contact at all. + assert chain_pair_contact_areas(_three_chain_toy(12.0, occluder=False)) == {} + + # A third chain sitting between them takes over part of the shared plane. + occluded = chain_pair_contact_areas(_three_chain_toy(4.0, occluder=True)) + assert occluded.get(("A", "B"), 0.0) < touching[("A", "B")] + assert occluded[("A", "C")] > 0 and occluded[("B", "C")] > 0 + assert all(chain_a < chain_b for chain_a, chain_b in occluded) + + # Hydrogens are ignored, so adding one changes nothing. + with_h = _three_chain_toy(4.0, occluder=True) + hydrogen = with_h[2:3].copy() + hydrogen.element = np.array(["H"]) + hydrogen.atom_name = np.array(["HA"]) + hydrogen.coord = hydrogen.coord + 0.7 + assert chain_pair_contact_areas(with_h + hydrogen) == pytest.approx(occluded) + + +def test_partner_contact_areas_sums_over_member_chains_and_skips_internal_pairs(): + pair_areas = { + ("1.A", "1.C"): 10.0, + ("1.C", "1.D"): 5.0, # internal to the two-chain ligand + ("1.A", "1.D"): 2.5, + ("1.B", "1.C"): 1.0, + ("1.A", "1.B"): 7.0, # receptor-receptor, not a partner pair + } + + assert partner_contact_areas(pair_areas, {"1.C", "1.D"}) == { + "1.A": 12.5, + "1.B": 1.0, + } + assert partner_contact_areas(pair_areas, {"1.Z"}) == {} + + +@pytest.mark.usefixtures("mock_alternative_datasets") +def test_ligand_contact_area_counts_receptor_chains_only(test_dir): + """ATP in 1qz5 touches the receptor chain and a calcium ion: both are reported + as partners, but only the receptor counts towards ``contact_area``.""" + entry = Entry.from_cif_file(test_dir / CIF_1QZ5, include_interfaces=False) + + assert entry.failed_contact_area_biounit_ids == [] + [atp] = [ + ligand + for system in entry.systems.values() + for ligand in system.ligands + if ligand.ccd_code == "ATP" + ] + partners = atp.chain_contact_areas + ion_partners = [c for c in partners if c.split(".")[-1] in entry.ligand_like_chains] + receptor_partners = [c for c in partners if c not in ion_partners] + assert ion_partners and receptor_partners + assert all(area > 0 for area in partners.values()) + assert atp.contact_area == pytest.approx( + sum(partners[chain_id] for chain_id in receptor_partners) + ) + assert atp.contact_area > 100.0 + assert atp.contact_area < sum(partners.values()) + + row = atp.format(entry.chains) + assert row["ligand_contact_area"] == atp.contact_area + assert row["ligand_contact_area_chains"] == sorted(partners) + assert row["ligand_contact_area_values"] == [partners[c] for c in sorted(partners)] + + +def test_protein_interface_reports_its_contact_area(test_dir): + entry = Entry.from_custom_cif_file( + pdb_id="custom_7cma", + cif_file=test_dir / CIF_7CMA, + structure_mode="as_is", + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + [interface] = entry.interfaces + + assert interface.system_id == "custom_7cma__1__1.A--1.B" + assert interface.contact_area is not None and interface.contact_area > 100.0 + assert interface.to_row()["interface_contact_area"] == interface.contact_area + table = protein_interfaces_to_table(entry.interfaces) + assert table.schema.equals(INTERFACE_ANNOTATION_SCHEMA, check_metadata=False) + assert table.column("interface_contact_area").to_pylist() == [ + interface.contact_area + ] + + +def test_no_retained_interface_skips_tessellation(test_dir, monkeypatch): + from plinder.data.annotations import aggregate_annotations + + def explode(_atoms): + raise AssertionError("no retained interface needs contact areas") + + monkeypatch.setattr(aggregate_annotations, "chain_pair_contact_areas", explode) + entry = Entry.from_custom_cif_file( + pdb_id="custom_7cma", + cif_file=test_dir / CIF_7CMA, + structure_mode="as_is", + include_ligands=False, + include_interfaces=True, + interface_min_residues=1000, + interface_annotate_prodigy=False, + ) + + assert entry.interfaces == [] + assert entry.failed_contact_area_biounit_ids == [] + assert entry.biounit_protein_contact_counts + + +@pytest.mark.usefixtures("mock_alternative_datasets") +def test_no_neighboring_ligand_pocket_skips_tessellation(test_dir, monkeypatch): + from plinder.data.annotations import aggregate_annotations + + def explode(_atoms): + raise AssertionError("no neighboring-residue pocket needs contact areas") + + monkeypatch.setattr(aggregate_annotations, "chain_pair_contact_areas", explode) + entry = Entry.from_cif_file( + test_dir / CIF_1QZ5, + include_interfaces=False, + neighboring_residue_threshold=0.1, + ) + + assert entry.failed_contact_area_biounit_ids == [] + + +@pytest.mark.usefixtures("mock_alternative_datasets") +def test_contact_area_size_guard_records_the_skipped_assembly(test_dir): + entry = Entry.from_cif_file( + test_dir / CIF_1QZ5, include_interfaces=False, tessellation_atom_limit=10 + ) + + assert entry.failed_contact_area_biounit_ids == ["1"] + ligands = [ligand for system in entry.systems.values() for ligand in system.ligands] + assert ligands + for ligand in ligands: + assert ligand.contact_area is None + assert ligand.chain_contact_areas == {} + row = ligand.format(entry.chains) + assert row["ligand_contact_area"] is None + assert row["ligand_contact_area_chains"] == [] + assert row["ligand_contact_area_values"] == [] + + +def test_failed_tessellation_records_the_assembly_and_leaves_areas_null( + test_dir, monkeypatch +): + from plinder.data.annotations import aggregate_annotations + + def explode(_atoms): + raise RuntimeError("voronota exploded") + + monkeypatch.setattr(aggregate_annotations, "chain_pair_contact_areas", explode) + entry = Entry.from_custom_cif_file( + pdb_id="custom_7cma", + cif_file=test_dir / CIF_7CMA, + structure_mode="as_is", + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + + assert entry.failed_contact_area_biounit_ids == ["1"] + [interface] = entry.interfaces + assert interface.contact_area is None + assert interface.to_row()["interface_contact_area"] is None + + +def test_protein_only_ingest_never_tessellates(test_dir, monkeypatch): + from plinder.data.annotations import aggregate_annotations + + def explode(_atoms): + raise AssertionError("tessellation must not run without consumers") + + monkeypatch.setattr(aggregate_annotations, "chain_pair_contact_areas", explode) + entry = Entry.from_cif_file( + test_dir / CIF_1QZ5, + include_ligands=False, + include_interfaces=False, + protein_only=True, + ) + + assert entry.chains + assert entry.failed_contact_area_biounit_ids == [] diff --git a/tests/data/test_databases.py b/tests/data/test_databases.py new file mode 100644 index 000000000..7d3ce9546 --- /dev/null +++ b/tests/data/test_databases.py @@ -0,0 +1,350 @@ +import json +import os + +from plinder.data import databases + + +def test_make_db_limits_external_tool_threads(tmp_path, monkeypatch): + commands: list[list[str]] = [] + monkeypatch.setattr(databases, "run", commands.append) + + databases.make_db( + input_dir=tmp_path / "input", + output_dir=tmp_path / "output", + db="foldseek", + threads=3, + ) + + assert len(commands) == 2 + for command in commands: + index = command.index("--threads") + assert command[index + 1] == "3" + foldseek_createdb = commands[0] + assert foldseek_createdb[foldseek_createdb.index("--coord-store-mode") + 1] == "2" + + +def _touch_database(database, *, foldseek=False): + database.parent.mkdir(exist_ok=True, parents=True) + database.with_suffix(".dbtype").touch() + database.with_suffix(".index").touch() + if foldseek: + database.parent.joinpath(f"{database.name}_ss.dbtype").touch() + database.parent.joinpath(f"{database.name}_ca.dbtype").touch() + + +def test_exact_foldseek_target_uses_native_cluster_search_db(tmp_path, monkeypatch): + full = tmp_path / "subdbs" / "holo_foldseek" / "holo_foldseek" + _touch_database(full, foldseek=True) + commands: list[list[str]] = [] + + def fake_run(command, **_kwargs): + commands.append(command) + if command[1] == "linclust": + _touch_database(full.parent / "exact_clusters") + elif command[1] == "createclusearchdb": + _touch_database(full.parent / "clustered", foldseek=True) + elif command[1] == "createindex": + (full.parent / "clustered.idx.dbtype").touch() + + monkeypatch.setattr(databases, "run", fake_run) + + report = databases.make_exact_search_db( + full_db=full, + aln_type="foldseek", + tmp_dir=tmp_path / "scratch", + threads=4, + ) + + assert [command[1] for command in commands] == [ + "linclust", + "createclusearchdb", + "createindex", + ] + linclust = commands[0] + assert linclust[linclust.index("--min-seq-id") + 1] == "1.0" + assert linclust[linclust.index("-c") + 1] == "1.0" + cluster_db = commands[1] + assert cluster_db[cluster_db.index("--compressed") + 1] == "0" + assert report["search_target"] == "clustered" + assert report["conversion_target"] == "clustered" + assert report["source_index"]["name"] == "holo_foldseek.index" + assert report["portable"] is True + assert report["compressed_search_target"] is False + + +def test_exact_mmseqs_target_stores_expansion_alignments(tmp_path, monkeypatch): + full = tmp_path / "subdbs" / "holo_mmseqs" / "holo_mmseqs" + _touch_database(full) + commands: list[list[str]] = [] + + def fake_run(command, **_kwargs): + commands.append(command) + output_by_command = { + "linclust": "exact_clusters", + "createsubdb": "representatives", + "align": "cluster_alignments", + } + if command[1] in output_by_command: + _touch_database(full.parent / output_by_command[command[1]]) + elif command[1] == "createindex": + (full.parent / "representatives.idx.dbtype").touch() + + monkeypatch.setattr(databases, "run", fake_run) + + report = databases.make_exact_search_db( + full_db=full, + aln_type="mmseqs", + tmp_dir=tmp_path / "scratch", + threads=2, + ) + + assert [command[1] for command in commands] == [ + "linclust", + "createsubdb", + "align", + "createindex", + ] + cluster_align = commands[2] + assert "-a" in cluster_align + assert "--min-seq-id" not in cluster_align + assert "-c" not in cluster_align + assert cluster_align[cluster_align.index("--add-self-matches") + 1] == "1" + createsubdb = commands[1] + assert createsubdb[createsubdb.index("--subdb-mode") + 1] == "0" + assert report["cluster_alignments"] == "cluster_alignments" + + +def test_portable_foldseek_subdb_copies_each_database(tmp_path, monkeypatch): + full = tmp_path / "full" / "foldseek" + full.parent.mkdir() + full.with_suffix(".lookup").write_text("0 1abc_A 0\n") + output = tmp_path / "selected" + output.mkdir() + commands: list[list[str]] = [] + monkeypatch.setattr(databases, "run", commands.append) + + missing = databases.make_sub_db( + {"1abc_A"}, + full, + output, + "foldseek", + portable=True, + ) + + assert missing == [] + assert len(commands) == 1 + assert all( + command[command.index("--subdb-mode") + 1] == "0" for command in commands + ) + + +def test_make_sub_db_selects_only_first_model_per_chain(tmp_path, monkeypatch): + full = tmp_path / "full" / "foldseek" + full.parent.mkdir() + full.with_suffix(".lookup").write_text( + "0 pdb_00001abc_xyz-enrich_A 0\n" + "1 pdb_00001abc_xyz-enrich_A 1\n" + "2 pdb_00001abc_xyz-enrich_B 1\n" + ) + output = tmp_path / "selected" + output.mkdir() + monkeypatch.setattr(databases, "run", lambda *_args, **_kwargs: None) + + missing = databases.make_sub_db( + { + "pdb_00001abc_xyz-enrich_A", + "pdb_00001abc_xyz-enrich_B", + }, + full, + output, + "foldseek", + portable=True, + ) + + assert missing == [] + assert (output / "ids.tsv").read_text() == ( + "0 pdb_00001abc_xyz-enrich_A 0\n2 pdb_00001abc_xyz-enrich_B 1\n" + ) + + +def test_database_link_normalization_makes_directory_self_contained(tmp_path): + root = tmp_path / "database" + root.mkdir() + internal_target = root / "member" + internal_target.write_text("member") + external_target = tmp_path / "parent-header" + external_target.write_text("header") + internal_link = root / "internal-link" + internal_link.symlink_to(internal_target) + external_link = root / "external-link" + external_link.symlink_to(external_target) + + report = databases._make_database_directory_portable(root) + + assert report == {"external_links_copied": 1, "internal_links_relativized": 1} + assert internal_link.is_symlink() + assert not internal_link.readlink().is_absolute() + assert external_link.is_file() and not external_link.is_symlink() + assert external_link.read_text() == "header" + assert not databases._has_external_database_links(root) + + +def test_database_link_checks_skip_runtime_alignment_trees(tmp_path): + root = tmp_path / "database" + runtime = root / "aln" + runtime.mkdir(parents=True) + external_target = tmp_path / "completed-alignment.parquet" + external_target.write_text("alignment") + runtime_link = runtime / "1abc.parquet" + runtime_link.symlink_to(external_target) + + report = databases._make_database_directory_portable(root) + + assert report == {"external_links_copied": 0, "internal_links_relativized": 0} + assert runtime_link.is_symlink() + assert not databases._has_external_database_links(root) + + +def test_database_identifiers_follow_selected_index_keys(tmp_path): + database = tmp_path / "selected" + database.with_suffix(".lookup").write_text( + "0\t1abc_A\t0\n1\t2def_B\t0\n2\t3ghi_C\t0\n" + ) + database.with_suffix(".index").write_text("0\t0\t10\n2\t10\t20\n") + + assert databases.database_identifiers(database) == {"1abc_A", "3ghi_C"} + + +def test_install_database_directory_replaces_partial_shared_output(tmp_path): + source = tmp_path / "scratch" / "foldseek" + source.mkdir(parents=True) + (source / "foldseek.dbtype").write_text("complete") + source_payload = tmp_path / "scratch" / "payload" + source_payload.write_text("portable") + (source / "external-link").symlink_to(source_payload) + target = tmp_path / "shared" / "foldseek" + target.mkdir(parents=True) + (target / "partial").write_text("stale") + + databases.install_database_directory(source, target) + + assert (target / "foldseek.dbtype").read_text() == "complete" + assert (target / "external-link").read_text() == "portable" + assert not (target / "external-link").is_symlink() + assert not (target / "partial").exists() + assert not (target.parent / ".foldseek.installing").exists() + assert not (target.parent / ".foldseek.previous").exists() + + +def test_install_database_directory_preserves_generated_results(tmp_path): + source = tmp_path / "scratch" / "foldseek" + source.mkdir(parents=True) + (source / "foldseek.dbtype").write_text("new database") + target = tmp_path / "shared" / "foldseek" + alignments = target / "aln" + alignments.mkdir(parents=True) + (alignments / "1abc.parquet").write_text("completed search") + (target / "foldseek.dbtype").write_text("old database") + + databases.install_database_directory( + source, + target, + preserve_directories=("aln", "mapped_aln"), + ) + + assert (target / "foldseek.dbtype").read_text() == "new database" + assert (target / "aln" / "1abc.parquet").read_text() == "completed search" + assert not (target.parent / ".foldseek.previous").exists() + + +def test_make_sub_dbs_builds_complete_backend_in_scratch(tmp_path, monkeypatch): + full_db = tmp_path / "full" / "foldseek" + full_db.parent.mkdir() + full_db.with_suffix(".lookup").write_text("0 pdb_00001abc_xyz-enrich_A 0\n") + db_dir = tmp_path / "shared" / "subdbs" + db_dir.mkdir(parents=True) + original_missing = tmp_path / "original-missing.json" + original_missing.write_text('{"old": true}\n') + os.link(original_missing, db_dir / "missing.json") + scratch = tmp_path / "scratch" + build_paths = [] + + def fake_make_sub_db(_ids, _full_db, subdb, _aln_type, *, portable): + build_paths.append(subdb) + assert portable is True + database = subdb / subdb.name + _touch_database(database, foldseek=True) + return [] + + def fake_make_exact_search_db(*, full_db, **_kwargs): + (full_db.parent / "exact_cluster.json").write_text("{}") + return {"status": "complete"} + + monkeypatch.setattr(databases, "make_sub_db", fake_make_sub_db) + monkeypatch.setattr(databases, "make_exact_search_db", fake_make_exact_search_db) + monkeypatch.setattr( + databases, "_completed_exact_search_manifest", lambda *_args: None + ) + + databases.make_sub_dbs( + db_dir, + {"holo_foldseek": full_db}, + identifiers_by_database={"holo_foldseek": {"pdb_00001abc_xyz-enrich_A"}}, + tmp_dir=scratch, + threads=4, + ) + + assert build_paths == [scratch / "holo_foldseek/build/holo_foldseek"] + target = db_dir / "holo_foldseek" + assert (target / "holo_foldseek.dbtype").is_file() + assert (target / "selection.json").is_file() + selection = json.loads((target / "selection.json").read_text()) + assert selection["target_database"]["file_count"] == 4 + assert selection["target_database"]["size"] == 0 + assert len(selection["target_database"]["sha256"]) == 64 + assert (target / "exact_cluster.json").is_file() + assert original_missing.read_text() == '{"old": true}\n' + assert not os.path.samefile(original_missing, db_dir / "missing.json") + + +def test_make_sub_dbs_retires_monomer_db_when_selection_becomes_empty( + tmp_path, monkeypatch +): + full_db = tmp_path / "full" / "mmseqs" + full_db.parent.mkdir() + full_db.with_suffix(".lookup").write_text("0 1abc_A 0\n") + db_dir = tmp_path / "subdbs" + db_dir.mkdir() + clustered: list[str] = [] + + def fake_make_sub_db(ids, _full_db, subdb, _aln_type, *, portable): + database = subdb / subdb.name + _touch_database(database) + database.with_suffix(".index").write_text("".join(f"{i}\t0\t1\n" for i in ids)) + return [] + + def fake_make_exact_search_db(*, full_db, **_kwargs): + clustered.append(full_db.name) + (full_db.parent / "exact_cluster.json").write_text("{}") + return {"status": "complete"} + + monkeypatch.setattr(databases, "make_sub_db", fake_make_sub_db) + monkeypatch.setattr(databases, "make_exact_search_db", fake_make_exact_search_db) + monkeypatch.setattr( + databases, "_completed_exact_search_manifest", lambda *_args: None + ) + target = db_dir / "monomer_mmseqs" + for identifiers in ({"1abc_A"}, set()): + databases.make_sub_dbs( + db_dir, + {"monomer_mmseqs": full_db}, + identifiers_by_database={"monomer_mmseqs": identifiers}, + tmp_dir=tmp_path / "scratch", + ) + if identifiers: + assert (target / "exact_cluster.json").is_file() + + assert clustered == ["monomer_mmseqs"] + assert not (target / "exact_cluster.json").exists() + assert not (target / "selection.json").exists() + assert not list(target.glob("monomer_mmseqs*")) diff --git a/tests/data/test_docs.py b/tests/data/test_docs.py index bba582f8f..e0c018bc0 100644 --- a/tests/data/test_docs.py +++ b/tests/data/test_docs.py @@ -1,14 +1,633 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +import pytest + from plinder.data import docs -def test_make_column_descriptions(read_plinder_mount): - from plinder.core.scores import query_index +def _import_tablegen(monkeypatch): + import importlib + import sys + from pathlib import Path + from types import ModuleType + + itables = ModuleType("itables") + itables.to_html_datatable = lambda frame, **_: frame.to_html( + index=False, escape=False + ) + monkeypatch.setitem(sys.modules, "itables", itables) + monkeypatch.delitem(sys.modules, "tablegen", raising=False) + repository = Path(__file__).resolve().parents[2] + monkeypatch.syspath_prepend(str(repository / "docs")) + return importlib.import_module("tablegen") + + +def test_tablegen_renders_checked_in_table_descriptions(tmp_path, monkeypatch): + tablegen = _import_tablegen(monkeypatch) + + description_dir = tmp_path / "column_descriptions" + table_dir = description_dir / "tables" + table_dir.mkdir(parents=True) + (table_dir / "alpha.tsv").write_text( + "Name\tType\tDescription\n" + "entry\tlist\tApply & keep metadata\n", + encoding="utf-8", + ) + (table_dir / "beta.tsv").write_text( + "Name\tType\tDescription\nscore\tdouble\tSimilarity score\n", + encoding="utf-8", + ) + output_path = tmp_path / "table.html" + + tablegen.generate_table(description_dir, output_path) + + html = output_path.read_text(encoding="utf-8") + assert '
' in html + assert '
' in html + assert "

alpha

" in html + assert "

beta

" in html + assert "" not in html + assert ">entry<id><" in html + assert ">list<element: string><" in html + assert "Apply <operation> & keep metadata" in html + assert ">score<" in html + assert "Similarity score" in html + assert html.count(" 1 + } + assert not duplicated, f"{model.__name__}: {duplicated}" diff --git a/tests/data/test_entry_metadata.py b/tests/data/test_entry_metadata.py new file mode 100644 index 000000000..e7731a9b0 --- /dev/null +++ b/tests/data/test_entry_metadata.py @@ -0,0 +1,114 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import pytest + +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.cif_utils import ( + find_ph_mentions, + get_entry_ph_range, + get_ligand_of_interest, + parse_ph_range, + read_mmcif_file, +) + + +def _block(test_dir, relative_path): + return list(read_mmcif_file(test_dir / relative_path).values())[0] + + +@pytest.mark.parametrize( + ("text", "expected"), + [ + ("7.5", (7.5, 7.5)), + ("7.0-8.0", (7.0, 8.0)), + ("pH8.0", (8.0, 8.0)), + ("pH 6.5 to 7.5", (6.5, 7.5)), + ("6.5 - 7.5", (6.5, 7.5)), + ("7.5/8.0", (7.5, 8.0)), + ("?", None), + (".", None), + ("", None), + (None, None), + ("15", None), + ("0.1 M HEPES pH 7.0", None), + ], +) +def test_parse_ph_range(text, expected): + assert parse_ph_range(text) == expected + + +def test_find_ph_mentions_in_free_text(): + assert find_ph_mentions("0.1 M HEPES, 18-26% PEG 3350, 1-6% Tacsimate pH 7.0") == ( + 7.0, + 7.0, + ) + assert find_ph_mentions("crystals at pH 6.5-7.5 and PH8") == (6.5, 8.0) + assert find_ph_mentions("20% PEG 3350, 0.2 M NaCl") is None + assert find_ph_mentions("pH 25") is None + assert find_ph_mentions(None) is None + + +def test_entry_ph_range_precedence(test_dir): + # numeric pH column + assert get_entry_ph_range( + _block(test_dir, "xx/pdb_00001qz5/pdb_00001qz5_xyz-enrich.cif.gz") + ) == (5.5, 5.5) + # pH only inside pdbx_details ("... Tacsimate pH 7.0") + assert get_entry_ph_range( + _block(test_dir, "interfaces/bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz") + ) == (7.0, 7.0) + # cryo-EM entry without crystal growth rows + assert get_entry_ph_range( + _block(test_dir, "interfaces/km/pdb_00007kmx/pdb_00007kmx_xyz-enrich.cif.gz") + ) == (None, None) + + +def test_ligand_of_interest_flags(test_dir): + assert get_ligand_of_interest( + _block(test_dir, "xx/pdb_00008pn3/pdb_00008pn3_xyz-enrich.cif.gz") + ) == (True, frozenset({"A2G"})) + assert get_ligand_of_interest( + _block(test_dir, "xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz") + ) == (None, None) + assert get_ligand_of_interest( + _block(test_dir, "interfaces/bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz") + ) == (False, None) + + +@pytest.mark.usefixtures("mock_alternative_datasets") +def test_entry_exports_ph_range_and_ligand_of_interest(test_dir): + entry = Entry.from_cif_file( + test_dir / "xx/pdb_00008pn3/pdb_00008pn3_xyz-enrich.cif.gz", + include_interfaces=False, + ) + ligands = [ligand for system in entry.systems.values() for ligand in system.ligands] + + assert (entry.pH_min, entry.pH_max) == (6.5, 6.5) + assert entry.has_ligand_of_interest is True + # the A2G glycans are covalently linked into glycopeptide ligands + assert any("A2G" in ligand.ccd_code.split("-") for ligand in ligands) + assert any(ligand.ccd_code == "GOL" for ligand in ligands) + for ligand in ligands: + assert ligand.is_subject_of_investigation is ( + "A2G" in ligand.ccd_code.split("-") + ) + row = entry.format() + assert (row["entry_pH_min"], row["entry_pH_max"]) == (6.5, 6.5) + assert row["entry_has_ligand_of_interest"] is True + assert ligands[0].format(entry.chains)["ligand_is_subject_of_investigation"] in { + True, + False, + } + + legacy = Entry.from_cif_file( + test_dir / "xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz", + include_interfaces=False, + ) + assert legacy.has_ligand_of_interest is None + assert all( + ligand.is_subject_of_investigation is None + for system in legacy.systems.values() + for ligand in system.ligands + ) diff --git a/tests/data/test_entry_metadata_descriptions.py b/tests/data/test_entry_metadata_descriptions.py new file mode 100644 index 000000000..3965e5c40 --- /dev/null +++ b/tests/data/test_entry_metadata_descriptions.py @@ -0,0 +1,28 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from plinder.data import docs +from plinder.data.annotations.get_ligand_validation import EntryValidation + + +def test_entry_descriptions_follow_the_published_table_split() -> None: + annotation_names = set(docs.get_column_descriptions("annotation")["Name"]) + metadata_names = set(docs.get_column_descriptions("entry_metadata")["Name"]) + moved_names = { + "entry_release_date", + "entry_oligomeric_state", + "entry_determination_method", + "entry_keywords", + "entry_pH", + "entry_resolution", + "entry_validation_r_minus_rfree", + "entry_pass_validation_criteria", + *( + f"entry_validation_{field_name}" + for field_name in EntryValidation.model_fields + ), + } + + assert moved_names.isdisjoint(annotation_names) + assert moved_names <= metadata_names + assert "entry_pdb_id" in annotation_names + assert "entry_pdb_id" in metadata_names diff --git a/tests/data/test_interaction_utils.py b/tests/data/test_interaction_utils.py new file mode 100644 index 000000000..08e73fe01 --- /dev/null +++ b/tests/data/test_interaction_utils.py @@ -0,0 +1,123 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +import time + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +from rdkit import Chem + +from plinder.data.annotations import cif_utils, interaction_utils + + +def test_peppr_tautomer_cache_requires_matching_atom_order(monkeypatch) -> None: + molecule = Chem.MolFromSmiles("c1ncc[nH]1") + assert molecule is not None + calls = [] + + def enumerate_tautomers(input_molecule: Chem.Mol) -> list[Chem.Mol]: + calls.append(input_molecule) + return [Chem.Mol(input_molecule)] + + monkeypatch.setattr( + interaction_utils, + "_ORIGINAL_GET_INTERCHANGEABLE_TAUTOMERS", + enumerate_tautomers, + ) + interaction_utils._TAUTOMER_CACHE.clear() + try: + first = interaction_utils._cached_get_interchangeable_tautomers(molecule) + second = interaction_utils._cached_get_interchangeable_tautomers( + Chem.Mol(molecule) + ) + reordered = interaction_utils._cached_get_interchangeable_tautomers( + Chem.RenumberAtoms( + molecule, + list(reversed(range(molecule.GetNumAtoms()))), + ) + ) + finally: + interaction_utils._TAUTOMER_CACHE.clear() + + assert len(calls) == 2 + assert Chem.MolToSmiles(first[0]) == Chem.MolToSmiles(second[0]) + assert Chem.MolToSmiles(first[0]) == Chem.MolToSmiles(reordered[0]) + assert first[0] is not second[0] + + +def _large_charged_molecule() -> Chem.Mol: + molecule = Chem.MolFromSmiles("[O-]C(=O)" + "C" * 70) + assert molecule is not None + return molecule + + +def test_resonance_guard_preserves_fast_exact_result(monkeypatch) -> None: + molecule = _large_charged_molecule() + expected = ( + np.arange(molecule.GetNumAtoms()) % 2 == 0, + np.arange(molecule.GetNumAtoms()) % 3 == 0, + np.arange(molecule.GetNumAtoms()), + ) + monkeypatch.setattr( + interaction_utils, + "_ORIGINAL_FIND_RESONANCE_CHARGES", + lambda _molecule: expected, + ) + interaction_utils._RESONANCE_CACHE.clear() + try: + actual = interaction_utils._bounded_find_resonance_charges(molecule) + finally: + interaction_utils._RESONANCE_CACHE.clear() + + assert all(np.array_equal(left, right) for left, right in zip(actual, expected)) + + +def test_resonance_guard_falls_back_only_after_timeout(monkeypatch) -> None: + molecule = _large_charged_molecule() + + def slow_exact_result(_molecule: Chem.Mol): + time.sleep(1) + raise AssertionError("worker should be terminated first") + + monkeypatch.setattr( + interaction_utils, + "_ORIGINAL_FIND_RESONANCE_CHARGES", + slow_exact_result, + ) + monkeypatch.setattr(interaction_utils, "_RESONANCE_TIMEOUT_SECONDS", 0.01) + interaction_utils._RESONANCE_CACHE.clear() + try: + positive, negative, groups = interaction_utils._bounded_find_resonance_charges( + molecule + ) + finally: + interaction_utils._RESONANCE_CACHE.clear() + + formal_charges = np.array([atom.GetFormalCharge() for atom in molecule.GetAtoms()]) + assert np.array_equal(positive, formal_charges > 0) + assert np.array_equal(negative, formal_charges < 0) + assert np.array_equal(groups, np.arange(molecule.GetNumAtoms())) + + +def test_symmetry_contacts_skip_placeholder_unit_cell(monkeypatch) -> None: + asu = struc.AtomArray(1) + asu.coord[:] = 0 + asu.element[:] = "C" + asu.res_name[:] = "ALA" + unit_cell = asu + asu + unit_cell.box = np.eye(3) + monkeypatch.setattr( + cif_utils, + "get_structure_with_altloc", + lambda *_args, **_kwargs: asu, + ) + monkeypatch.setattr( + cif_utils, + "get_unit_cell_with_altloc", + lambda *_args, **_kwargs: unit_cell, + ) + + contacts = interaction_utils.get_symmetry_mate_contacts(pdbx.CIFFile()) + + assert contacts == {} diff --git a/tests/data/test_interface_apo.py b/tests/data/test_interface_apo.py new file mode 100644 index 000000000..1def27fd0 --- /dev/null +++ b/tests/data/test_interface_apo.py @@ -0,0 +1,275 @@ +from __future__ import annotations + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +from plinder.core.utils.schemas import ( + INTERFACE_APO_LINK_SCHEMA, + mapped_alignment_schema, +) +from plinder.data.interface_apo import ( + InterfaceApoSelectionConfig, + build_interface_apo_candidate_manifest, + build_interface_apo_query_manifest, + write_interface_apo_structure_table, +) + + +def test_interface_query_manifest_has_one_row_per_side() -> None: + queries = build_interface_apo_query_manifest( + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "system_id": ["1abc__1__1.A--2.B"], + "interface_chain_1": ["1.A"], + "interface_chain_2": ["2.B"], + } + ) + ) + + assert queries.to_dict("records") == [ + { + "query_entry": "1abc", + "reference_system_id": "1abc__1__1.A--2.B", + "reference_side": 1, + "reference_chain_instance": "1.A", + "reference_chain_asym_id": "A", + }, + { + "query_entry": "1abc", + "reference_system_id": "1abc__1__1.A--2.B", + "reference_side": 2, + "reference_chain_instance": "2.B", + "reference_chain_asym_id": "B", + }, + ] + + +def test_interface_apo_candidates_require_a_protein_contact_free_instance() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def", "2def", "2def"], + "chain_asym_id": ["A", "B", "C"], + "chain_auth_id": ["R", "S", "T"], + "chain_receptor_type": ["protein", "protein", "protein"], + "chain_is_ligand_like": [False, True, False], + } + ) + membership = pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 5, + "biounit_id": ["1", "2", "1", "1", "1"], + "chain_instance": ["1.A", "1.A", "1.B", "1.C", "2.C"], + "chain_asym_id": ["A", "A", "B", "C", "C"], + "chain_role": ["receptor", "receptor", "ligand", "receptor", "receptor"], + "chain_num_contacting_proteins": [1, 0, 0, 1, 0], + "chain_num_contacting_ions": [0, 1, 0, 0, 0], + "chain_num_contacting_artifacts": [0, 0, 0, 0, 1], + "chain_num_contacting_other_ligands": [0, 0, 0, 0, 0], + } + ) + candidates = build_interface_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + {"entry_pdb_id": ["2def"], "entry_resolution": [1.8]} + ), + ) + + assert candidates["target_system"].tolist() == ["2def_A", "2def_C"] + assert candidates["source_chain_instance"].tolist() == ["1.A", "2.C"] + assert candidates["source_num_contacting_proteins"].tolist() == [0, 0] + + ligand_contact_columns = [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ] + membership[ligand_contact_columns] = pd.NA + candidates = build_interface_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + {"entry_pdb_id": ["2def"], "entry_resolution": [1.8]} + ), + ) + assert candidates["target_system"].tolist() == ["2def_A", "2def_C"] + assert ( + candidates[ + [ + "source_num_contacting_ions", + "source_num_contacting_artifacts", + "source_num_contacting_other_ligands", + ] + ] + .isna() + .all(axis=None) + ) + + membership["chain_num_contacting_proteins"] = pd.Series( + [pd.NA, 0, 0, 1, 0], dtype="Int64" + ) + with pytest.raises( + ValueError, + match="biological-assembly membership has invalid chain_num_contacting_proteins", + ): + build_interface_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + {"entry_pdb_id": ["2def"], "entry_resolution": [1.8]} + ), + ) + + +def _alignment_row( + query_chain: str, + target_entry: str, + target_chain: str, + *, + qcov: float = 1.0, + tcov: float = 1.0, + fident: float = 1.0, + lddt: float | None = None, +) -> dict[str, object]: + row: dict[str, object] = { + "query_entry": "1abc", + "target_entry": target_entry, + "query_chain_mapped": query_chain, + "target_chain_mapped": target_chain, + "source": "foldseek" if lddt is not None else "mmseqs", + "qcov": qcov, + "tcov": tcov, + "fident": fident, + "seqsim": fident, + "query_selected_residue_numbers": [], + "target_selected_residue_numbers": [], + "selected_residue_identity_bits": b"", + } + if lddt is not None: + row["lddt"] = lddt + return row + + +def test_interface_apo_links_apply_two_sided_coverage_and_rank_clean_chains( + tmp_path, +) -> None: + workspace = tmp_path / "release's files" + workspace.mkdir() + queries = build_interface_apo_query_manifest( + pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "system_id": ["1abc__1__1.A--1.B"], + "interface_chain_1": ["1.A"], + "interface_chain_2": ["1.B"], + } + ) + ) + query_path = workspace / "queries.parquet" + queries.to_parquet(query_path, index=False) + candidates = pd.DataFrame( + { + "target_system": ["2def_X", "3ghi_Y", "1abc_C"], + "source_entry_id": ["2def", "3ghi", "1abc"], + "source_chain_asym_id": ["X", "Y", "C"], + "source_chain_auth_id": ["R", "S", "C"], + "source_biounit_id": ["1", "1", "1"], + "source_chain_instance": ["1.X", "1.Y", "1.C"], + "source_num_contacting_proteins": [0, 0, 0], + "source_num_contacting_ions": [1, 0, 0], + "source_num_contacting_artifacts": [0, 0, 0], + "source_num_contacting_other_ligands": [0, 0, 0], + "source_resolution": [1.5, 2.5, 1.0], + } + ) + candidate_path = workspace / "candidates.parquet" + candidates.to_parquet(candidate_path, index=False) + mmseqs_rows = [ + _alignment_row("A", "2def", "X", fident=0.99), + _alignment_row("A", "3ghi", "Y", fident=0.99, qcov=0.8, tcov=1.0), + _alignment_row("A", "3ghi", "Y", fident=0.98, qcov=1.0, tcov=0.8), + _alignment_row("A", "1abc", "C"), + _alignment_row("B", "2def", "X", tcov=0.79), + ] + mmseqs_path = workspace / "mmseqs" / "shard=ab.parquet" + mmseqs_path.parent.mkdir() + pq.write_table( + pa.Table.from_pylist( + mmseqs_rows, + schema=mapped_alignment_schema(alignment_type="mmseqs"), + ), + mmseqs_path, + ) + foldseek_path = workspace / "foldseek" / "shard=ab.parquet" + foldseek_path.parent.mkdir() + pq.write_table( + pa.Table.from_pylist( + [_alignment_row("A", "3ghi", "Y", lddt=0.72)], + schema=mapped_alignment_schema(alignment_type="foldseek"), + ), + foldseek_path, + ) + + output = workspace / "interface_apo_structures.parquet" + write_interface_apo_structure_table( + mmseqs_path.parent, + foldseek_alignments=foldseek_path.parent, + queries=query_path, + candidates=candidate_path, + output_path=output, + config=InterfaceApoSelectionConfig(max_per_side=2), + scratch_dir=workspace / "scratch's", + threads=1, + memory_limit="1GB", + ) + + links = pd.read_parquet(output) + assert pq.read_schema(output) == INTERFACE_APO_LINK_SCHEMA + assert links["reference_side"].tolist() == [1, 1] + assert links["linked_structure_id"].tolist() == ["3ghi_Y", "2def_X"] + assert links["rank"].tolist() == [1, 2] + assert links["foldseek_lddt"].iloc[0] == pytest.approx(0.72) + assert links["mmseqs_fident"].iloc[0] == pytest.approx(0.99) + assert links["mmseqs_query_coverage"].iloc[0] == pytest.approx(0.8) + assert links["mmseqs_target_coverage"].iloc[0] == pytest.approx(1.0) + + +def test_interface_apo_links_require_mmseqs_results_for_nonempty_inputs( + tmp_path, +) -> None: + queries = pd.DataFrame( + { + "query_entry": ["1abc"], + "reference_system_id": ["1abc__1__1.A--1.B"], + "reference_side": [1], + "reference_chain_instance": ["1.A"], + "reference_chain_asym_id": ["A"], + } + ) + candidates = pd.DataFrame( + { + "target_system": ["2def_X"], + "source_entry_id": ["2def"], + "source_chain_asym_id": ["X"], + "source_chain_auth_id": ["R"], + "source_biounit_id": ["1"], + "source_chain_instance": ["1.X"], + "source_num_contacting_proteins": [0], + "source_num_contacting_ions": [0], + "source_num_contacting_artifacts": [0], + "source_num_contacting_other_ligands": [0], + "source_resolution": [2.0], + } + ) + + with pytest.raises(FileNotFoundError, match="no MMseqs alignment shards"): + write_interface_apo_structure_table( + tmp_path / "missing-mmseqs", + foldseek_alignments=tmp_path / "missing-foldseek", + queries=queries, + candidates=candidates, + output_path=tmp_path / "interface_apo_structures.parquet", + ) diff --git a/tests/data/test_ligand_linkers.py b/tests/data/test_ligand_linkers.py new file mode 100644 index 000000000..8d8b214fc --- /dev/null +++ b/tests/data/test_ligand_linkers.py @@ -0,0 +1,70 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +import pytest +from rdkit import Chem + +from plinder.data.annotations import ligand_utils + + +@pytest.mark.parametrize( + ("smiles", "expected"), + [("CC", 0), ("CCC", 1), ("CCCC", 2), ("C1CCCCC1", 0), ("CC(C)C", 0), ("CCOCC", 1)], +) +def test_linker_length_excludes_chain_ends_branches_and_rings(smiles, expected): + molecule = Chem.MolFromSmiles(smiles) + assert ( + ligand_utils.get_len_of_longest_linear_hydrocarbon_linker(molecule) == expected + ) + + +@pytest.mark.parametrize( + ("carbons", "limit", "expected"), [(6, 3, 3), (5, 3, 3), (4, 3, 2), (55, 50, 50)] +) +def test_linker_search_limit_is_a_lower_bound(carbons, limit, expected): + molecule = Chem.MolFromSmiles("C" * carbons) + assert ( + ligand_utils.get_len_of_longest_linear_hydrocarbon_linker( + molecule, max_count=limit + ) + == expected + ) + + +@pytest.mark.parametrize("limit", [0, -1]) +def test_linker_search_requires_a_positive_limit(limit): + with pytest.raises(ValueError, match="max_count must be positive"): + ligand_utils.get_len_of_longest_linear_hydrocarbon_linker( + Chem.MolFromSmiles("CCC"), max_count=limit + ) + + +@pytest.mark.parametrize("name", [None, "example ligand"]) +def test_linker_failure_is_unknown_and_safe_for_unnamed_molecules( + monkeypatch, caplog, name +): + molecule = Chem.MolFromSmiles("CCCCCC") + if name is not None: + molecule.SetProp("_Name", name) + + def fail(*_args, **_kwargs): + raise RuntimeError("ring calculation failed") + + monkeypatch.setattr(Chem, "SanitizeMol", fail) + assert ligand_utils.get_len_of_longest_linear_hydrocarbon_linker(molecule) is None + assert "ring calculation failed" in caplog.text + assert (name or "unnamed molecule") in caplog.text + assert ligand_utils.is_excluded_mol("CCCCCC") is True + + +@pytest.mark.parametrize( + ("carbons", "cutoff", "excluded"), + [(14, 12, False), (15, 12, True), (62, 60, False), (63, 60, True)], +) +def test_artifact_linker_rule_honors_the_configured_cutoff(carbons, cutoff, excluded): + assert ( + ligand_utils.is_excluded_mol( + "C" * carbons, max_linear_hydrocarbon_linker=cutoff + ) + is excluded + ) diff --git a/tests/data/test_ligand_validation.py b/tests/data/test_ligand_validation.py new file mode 100644 index 000000000..f4838a539 --- /dev/null +++ b/tests/data/test_ligand_validation.py @@ -0,0 +1,212 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 + +from types import SimpleNamespace +from unittest.mock import Mock + +import pandas as pd +import pytest + +from plinder.data.annotations.get_ligand_validation import ( + ResidueListValidation, + ResidueValidation, + ResidueValidationThresholds, + _select_altcode, +) + + +def test_select_altcode_uses_selected_source_conformer() -> None: + assert _select_altcode({"D", "C", "A", "B"}, "C") == "C" + assert _select_altcode({".", "A"}, ".") == "." + + +def test_select_altcode_has_deterministic_fallback() -> None: + assert _select_altcode({"D", "C", "A", "B"}, "missing") == "A" + assert _select_altcode({".", "A"}, "missing") == "." + + +@pytest.mark.parametrize( + ("reference_count", "polymer", "expected"), + [ + (None, False, None), + (None, True, None), + (5, False, 0), + (8, False, 3), + (6, False, 1), + (4, False, None), + (0, False, None), + (6, True, 0), + (4, True, 0), + (8, True, 3), + (3, True, None), + ], +) +def test_unresolved_atoms_require_a_reference( + monkeypatch, reference_count, polymer, expected +): + residue = Mock( + **{ + "countAtomsHeavyPDBX.return_value": 5, + "countAtomsHeavyConop.return_value": reference_count, + "isType.return_value": polymer, + "getAltCode.return_value": ".", + "getInsertionCode.return_value": ".", + "getRSR.return_value": 0.1, + "getRSRZ.return_value": 0.2, + "getRSCC.return_value": 0.9, + "getOccupancies.return_value": [1.0], + "getBFactors.return_value": [20.0], + "getResName.return_value": "LIG", + "countAtomsPDBX.return_value": 5, + "countUnknownAtoms.return_value": 0, + "isOutlier.return_value": False, + "isAtomCountConsistent.return_value": True, + "hasClashingPartialOccupancyAtoms.return_value": False, + } + ) + if reference_count is None: + residue.isAtomCountConsistent.side_effect = TypeError("missing reference") + monkeypatch.setattr( + "PDBValidation.Residue.Residue.CreateFromMmCIFPosition", + lambda *_args: SimpleNamespace( + listAlt=lambda: {"."}, getAlt=lambda _alt: residue + ), + ) + validation = ResidueValidation.from_residue("A", 1, "1", object()) + assert validation is not None + assert validation.num_unresolved_heavy_atoms == expected + assert validation.heavy_atom_count == 5 + assert validation.rscc == 0.9 + if reference_count is None: + assert validation.is_atom_count_consistent is None + residue.isAtomCountConsistent.assert_not_called() + else: + residue.isAtomCountConsistent.assert_called_once_with() + + +def _validation(unresolved: int | None) -> ResidueValidation: + return ResidueValidation( + altcode=".", + inscode=".", + rsr=0.1, + rsrz=0.2, + rscc=0.9, + average_occupancy=1.0, + average_b_factor=20.0, + unknown_residue=False, + atom_count=5, + unknown_atom_count=0, + heavy_atom_count=5, + num_unresolved_heavy_atoms=unresolved, + is_outlier={ + name: False for name in ["geometry", "density", "chirality", "clashes"] + }, + is_atom_count_consistent=True, + has_clashing_partial_occupancy_atoms=False, + alt_count=1, + ) + + +def test_validation_keeps_a_snapshot_of_calculation_thresholds(): + thresholds = ResidueValidationThresholds( + min_rscc=0.95, max_rsr=0.05, min_average_occupancy=1.1 + ) + expected = thresholds.model_dump() + validation = ResidueListValidation.from_residues([_validation(0)], thresholds) + assert validation is not None + assert validation.thresholds is not thresholds + assert validation.percent_rscc_over_threshold == 0.0 + assert validation.percent_rsr_under_threshold == 0.0 + assert validation.percent_occupancy_over_threshold == 0.0 + thresholds.min_rscc = 0.5 + thresholds.max_rsr = 0.5 + thresholds.min_average_occupancy = 0.5 + + restored = ResidueListValidation.model_validate_json(validation.model_dump_json()) + assert restored.thresholds is not None + assert restored.thresholds.model_dump() == expected + assert restored.format() == validation.format() + assert "validation_thresholds" not in restored.format() + assert "system_ligand_validation_thresholds" not in { + name + for name, _, _ in ResidueListValidation.document_properties( + "system_ligand_validation" + ) + } + + +def test_older_validation_results_do_not_invent_thresholds(): + validation = ResidueListValidation.from_residues( + [_validation(0)], ResidueValidationThresholds() + ) + assert validation is not None + stored = validation.model_dump(exclude={"thresholds"}) + restored = ResidueListValidation.model_validate(stored) + assert restored.thresholds is None + assert restored.format() == validation.format() + + +@pytest.mark.parametrize( + ("counts", "expected"), + [ + ([0, 2], 2), + ([0, 0], 0), + ([None, 2], None), + ([None, None], None), + ([-5, 2], None), + ], +) +def test_unresolved_total_preserves_unknown_counts(counts, expected, tmp_path): + validation = ResidueListValidation.from_residues( + [_validation(count) for count in counts], ResidueValidationThresholds() + ) + assert validation is not None + assert validation.num_unresolved_heavy_atoms == expected + assert validation.average_rscc == pytest.approx(0.9) + assert validation.num_processed_residues == 2 + restored = ResidueListValidation.model_validate_json(validation.model_dump_json()) + assert restored.num_unresolved_heavy_atoms == expected + path = tmp_path / "validation.parquet" + pd.DataFrame([restored.format()]).to_parquet(path, index=False) + value = pd.read_parquet(path).loc[0, "validation_num_unresolved_heavy_atoms"] + assert pd.isna(value) if expected is None else value == expected + + +def test_unresolved_total_is_unknown_when_a_residue_was_not_validated(): + validation = ResidueListValidation.from_residues( + [_validation(0), None], ResidueValidationThresholds() + ) + assert validation is not None + assert validation.num_unresolved_heavy_atoms is None + assert validation.num_processed_residues == 1 + assert validation.percent_processed_residues == 50 + + +@pytest.mark.parametrize(("unresolved", "passes"), [(0, True), (None, False)]) +def test_unknown_pocket_atom_count_cannot_pass_system_validation(unresolved, passes): + from plinder.data.annotations.aggregate_annotations import QualityCriteria, System + from plinder.data.annotations.ligand_utils import Ligand + + system = System( + pdb_id="1abc", + biounit_id="1", + receptor_type="protein", + ligands=[ + Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id="L", + instance=1, + num_heavy_atoms=5, + num_unresolved_heavy_atoms=0, + ) + ], + ligand_validation=ResidueListValidation.from_residues( + [_validation(0)], ResidueValidationThresholds() + ), + pocket_validation=ResidueListValidation.from_residues( + [_validation(unresolved)], ResidueValidationThresholds() + ), + ) + result = system.format_validation(True, QualityCriteria()) + assert result["system_pass_validation_criteria"] is passes diff --git a/tests/data/test_linked_apo.py b/tests/data/test_linked_apo.py new file mode 100644 index 000000000..fcb03860f --- /dev/null +++ b/tests/data/test_linked_apo.py @@ -0,0 +1,621 @@ +from __future__ import annotations + +import pandas as pd +import pyarrow.parquet as pq +import pytest + +from plinder.core.utils.schemas import STRUCTURE_LINK_SCHEMA +from plinder.data.linked_apo import ( + REQUIRED_SCORE_METRICS, + LinkedApoSelectionConfig, + build_apo_candidate_manifest, + select_linked_apo_structures, + write_linked_apo_structure_table, +) + +SYSTEM = "1abc__1__1.A__1.L_1.M" + + +def _membership(frame: pd.DataFrame) -> pd.DataFrame: + frame = frame.copy() + for column in [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ]: + if column not in frame: + frame[column] = 0 + return frame + + +def _annotation(*ligand_ids: str) -> pd.DataFrame: + return pd.DataFrame( + { + "system_id": [SYSTEM] * len(ligand_ids), + "ligand_id": list(ligand_ids), + "ligand_is_proper": [True] * len(ligand_ids), + "entry_pdb_id": ["1abc"] * len(ligand_ids), + "system_biounit_id": ["1"] * len(ligand_ids), + "ligand_is_ion": [False] * len(ligand_ids), + "ligand_is_artifact": [False] * len(ligand_ids), + "ligand_neighboring_residues": [[] for _ in ligand_ids], + "ligand_protein_chains_asym_id": [[] for _ in ligand_ids], + } + ) + + +def _holo_annotation(*chain_ids: str) -> pd.DataFrame: + return pd.DataFrame( + { + "entry_pdb_id": ["2def"] * len(chain_ids), + "system_biounit_id": ["1"] * len(chain_ids), + "ligand_id": [f"ligand-{chain_id}" for chain_id in chain_ids], + "ligand_is_proper": [True] * len(chain_ids), + "ligand_is_ion": [False] * len(chain_ids), + "ligand_is_artifact": [False] * len(chain_ids), + "ligand_neighboring_residues": [[] for _ in chain_ids], + "ligand_protein_chains_asym_id": [ + [f"1.{chain_id}"] for chain_id in chain_ids + ], + } + ) + + +def _candidate( + target_system: str, + *, + ions: int = 0, + artifacts: int = 0, + other_ligands: int = 0, + resolution: float | None = 2.0, +) -> dict[str, object]: + entry_id, chain_id = target_system.rsplit("_", maxsplit=1) + return { + "target_system": target_system, + "source_entry_id": entry_id, + "source_chain_asym_id": chain_id, + "source_chain_auth_id": chain_id, + "source_biounit_id": "1", + "source_chain_instance": f"1.{chain_id}", + "source_num_contacting_ions": ions, + "source_num_contacting_artifacts": artifacts, + "source_num_contacting_other_ligands": other_ligands, + "source_resolution": resolution, + } + + +def _scores( + target_system: str, + ligand_values: dict[str, dict[str, int]], +) -> pd.DataFrame: + rows = [] + defaults = { + "pocket_fident": 100, + "protein_fident_weighted_sum": 100, + "protein_fident_qcov_weighted_sum": 100, + "protein_lddt_weighted_sum": 100, + } + for ligand_id, overrides in ligand_values.items(): + for metric, similarity in (defaults | overrides).items(): + rows.append( + { + "query_system": SYSTEM, + "query_ligand_id": ligand_id, + "target_system": target_system, + "metric": metric, + "similarity": similarity, + } + ) + return pd.DataFrame(rows) + + +def test_candidate_manifest_matches_apo_database_definition() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 7, + "chain_asym_id": list("ABCDEFG"), + "chain_auth_id": list("RSTUVWX"), + "chain_entity_id": ["1", "2", "1", "3", "4", "5", "6"], + "chain_receptor_type": [ + "protein", + "protein", + "protein", + "dna", + "protein", + "protein", + "protein", + ], + "chain_is_holo": [True, False, False, False, True, False, False], + "chain_is_ligand_like": [False, False, False, False, False, True, False], + } + ) + membership = _membership( + pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 6, + "biounit_id": ["1"] * 6, + "chain_instance": ["1.A", "1.B", "1.C", "1.D", "1.E", "1.F"], + "chain_asym_id": list("ABCDEF"), + "chain_role": ["receptor"] * 5 + ["ligand"], + } + ) + ) + metadata = pd.DataFrame({"entry_pdb_id": ["2def"], "entry_resolution": [1.8]}) + + candidates = build_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=metadata, + annotation=_holo_annotation("A", "E"), + ) + + # B is apo. C copies holo entity 1; D is DNA; F is a peptide ligand; G is + # absent from the deposited biological assemblies. + assert candidates["target_system"].tolist() == ["2def_B"] + assert candidates.loc[0, "source_chain_auth_id"] == "S" + + +def test_candidate_manifest_prefers_ligand_free_assembly() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "chain_asym_id": ["A"], + "chain_auth_id": ["R"], + "chain_entity_id": ["1"], + "chain_receptor_type": ["protein"], + "chain_is_holo": [False], + "chain_is_ligand_like": [False], + } + ) + membership = _membership( + pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 3, + "biounit_id": ["1", "1", "2"], + "chain_instance": ["1.A", "1.I", "1.A"], + "chain_asym_id": ["A", "I", "A"], + "chain_role": ["receptor", "ligand", "receptor"], + } + ) + ) + membership.loc[ + membership["biounit_id"].eq("1") & membership["chain_instance"].eq("1.A"), + "chain_num_contacting_other_ligands", + ] = 1 + metadata = pd.DataFrame({"entry_pdb_id": ["2def"], "entry_resolution": [2.0]}) + + candidates = build_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=metadata, + annotation=_holo_annotation(), + ) + + assert candidates.loc[0, "source_biounit_id"] == "2" + assert candidates.loc[0, "source_num_contacting_other_ligands"] == 0 + + +def test_candidate_manifest_uses_all_ligand_contact_counts() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "chain_asym_id": ["A"], + "chain_auth_id": ["R"], + "chain_entity_id": ["1"], + "chain_receptor_type": ["protein"], + "chain_is_holo": [False], + "chain_is_ligand_like": [False], + } + ) + membership = _membership( + pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "biounit_id": ["1"], + "chain_instance": ["1.A"], + "chain_asym_id": ["A"], + "chain_role": ["receptor"], + } + ) + ) + membership.loc[0, "chain_num_contacting_ions"] = 1 + membership.loc[0, "chain_num_contacting_artifacts"] = 1 + membership.loc[0, "chain_num_contacting_other_ligands"] = 1 + + candidates = build_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "entry_resolution": [1.8], + } + ), + annotation=_holo_annotation(), + ) + + assert candidates.loc[0, "source_num_contacting_ions"] == 1 + assert candidates.loc[0, "source_num_contacting_artifacts"] == 1 + assert candidates.loc[0, "source_num_contacting_other_ligands"] == 1 + + +def test_candidate_manifest_ranks_repeated_chain_instances_before_selection() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "chain_asym_id": ["A"], + "chain_auth_id": ["R"], + "chain_entity_id": ["1"], + "chain_receptor_type": ["protein"], + "chain_is_ligand_like": [False], + } + ) + membership = _membership( + pd.DataFrame( + { + "entry_pdb_id": ["2def", "2def"], + "biounit_id": ["1", "1"], + "chain_instance": ["1.A", "2.A"], + "chain_asym_id": ["A", "A"], + "chain_role": ["receptor", "receptor"], + "chain_num_contacting_ions": [1, 0], + } + ) + ) + + candidates = build_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "entry_resolution": [1.8], + } + ), + annotation=_holo_annotation(), + ) + + assert candidates.loc[0, "source_chain_instance"] == "2.A" + assert candidates.loc[0, "source_num_contacting_ions"] == 0 + + +def test_candidate_manifest_uses_ligand_holo_rows_not_chain_flag() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 3, + "chain_asym_id": ["A", "B", "C"], + "chain_auth_id": ["A", "B", "C"], + "chain_entity_id": ["1", "1", "2"], + "chain_receptor_type": ["protein"] * 3, + "chain_is_holo": [True] * 3, + "chain_is_ligand_like": [False] * 3, + } + ) + membership = _membership( + pd.DataFrame( + { + "entry_pdb_id": ["2def"] * 3, + "biounit_id": ["1"] * 3, + "chain_instance": ["1.A", "1.B", "1.C"], + "chain_asym_id": ["A", "B", "C"], + "chain_role": ["receptor"] * 3, + } + ) + ) + + candidates = build_apo_candidate_manifest( + chains, + biounit_chains=membership, + entry_metadata=pd.DataFrame( + { + "entry_pdb_id": ["2def"], + "entry_resolution": [1.8], + } + ), + annotation=_holo_annotation("A"), + ) + + assert candidates["target_system"].tolist() == ["2def_C"] + + +def test_requires_every_proper_ligand_pocket() -> None: + scores = _scores("2def_A", {"ligand-1": {}, "ligand-2": {"pocket_fident": 94}}) + + links = select_linked_apo_structures( + scores, + annotation=_annotation("ligand-1", "ligand-2"), + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + assert links.empty + + +def test_rejects_candidate_when_a_proper_ligand_is_absent() -> None: + links = select_linked_apo_structures( + _scores("2def_A", {"ligand-1": {}}), + annotation=_annotation("ligand-1", "ligand-2"), + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + assert links.empty + + +def test_ignores_nonproper_ligands() -> None: + annotation = pd.concat( + [ + _annotation("ligand-1"), + pd.DataFrame( + { + "system_id": [SYSTEM], + "ligand_id": ["artifact"], + "ligand_is_proper": [False], + } + ), + ], + ignore_index=True, + ) + + links = select_linked_apo_structures( + _scores("2def_A", {"ligand-1": {}}), + annotation=annotation, + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + assert links["linked_structure_id"].tolist() == ["2def_A"] + assert links.loc[0, "num_ligand_pockets"] == 1 + + +def test_applies_every_protein_threshold() -> None: + config = LinkedApoSelectionConfig( + min_pocket_fident=0, + min_protein_fident_weighted_sum=0, + min_protein_fident_qcov_weighted_sum=81, + min_protein_lddt_weighted_sum=0, + ) + links = select_linked_apo_structures( + _scores( + "2def_A", + {"ligand-1": {"protein_fident_qcov_weighted_sum": 80}}, + ), + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("2def_A")]), + config=config, + ) + + assert links.empty + + +def test_prefers_chain_local_ligand_class_before_resolution() -> None: + candidates = pd.DataFrame( + [ + _candidate("2def_A", other_ligands=1, resolution=1.0), + _candidate("3ghi_B", artifacts=1, resolution=1.0), + _candidate("4jkl_C", ions=1, resolution=1.0), + _candidate("5mno_D", resolution=3.0), + ] + ) + scores = pd.concat( + [_scores(target, {"ligand-1": {}}) for target in candidates["target_system"]], + ignore_index=True, + ) + + links = select_linked_apo_structures( + scores, + annotation=_annotation("ligand-1"), + candidates=candidates, + ) + + assert links["linked_structure_id"].tolist() == [ + "5mno_D", + "4jkl_C", + "3ghi_B", + "2def_A", + ] + assert links["rank"].tolist() == [1, 2, 3, 4] + + +def test_resolutionless_apo_is_a_fallback() -> None: + candidates = pd.DataFrame( + [ + _candidate("2def_A", resolution=None), + _candidate("3ghi_B", resolution=3.0), + ] + ) + scores = pd.concat( + [_scores(target, {"ligand-1": {}}) for target in candidates["target_system"]], + ignore_index=True, + ) + + links = select_linked_apo_structures( + scores, + annotation=_annotation("ligand-1"), + candidates=candidates, + ) + + assert links["linked_structure_id"].tolist() == ["3ghi_B", "2def_A"] + + +def test_excludes_apo_chain_from_same_entry_as_holo_system() -> None: + links = select_linked_apo_structures( + _scores("1abc_B", {"ligand-1": {}}), + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("1abc_B")]), + ) + + assert links.empty + + +def test_limits_links_per_holo_system() -> None: + candidates = pd.DataFrame( + [ + _candidate("2def_A", resolution=1.0), + _candidate("3ghi_A", resolution=2.0), + ] + ) + scores = pd.concat( + [_scores(target, {"ligand-1": {}}) for target in candidates["target_system"]], + ignore_index=True, + ) + + links = select_linked_apo_structures( + scores, + annotation=_annotation("ligand-1"), + candidates=candidates, + config=LinkedApoSelectionConfig(max_per_system=1), + ) + + assert links["linked_structure_id"].tolist() == ["2def_A"] + + +def test_rejects_duplicate_required_score_rows() -> None: + scores = _scores("2def_A", {"ligand-1": {}}) + scores = pd.concat([scores, scores.iloc[[0]]], ignore_index=True) + + with pytest.raises(ValueError, match="duplicate required metrics"): + select_linked_apo_structures( + scores, + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + +def test_score_path_reads_only_required_metrics(tmp_path, monkeypatch) -> None: + score_path = tmp_path / "apo_scores.parquet" + _scores("2def_A", {"ligand-1": {}}).to_parquet(score_path, index=False) + original_read_parquet = pd.read_parquet + score_filters = [] + + def read_parquet(path, *args, **kwargs): + if path == score_path: + score_filters.append(kwargs.get("filters")) + return original_read_parquet(path, *args, **kwargs) + + monkeypatch.setattr(pd, "read_parquet", read_parquet) + + links = select_linked_apo_structures( + score_path, + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + assert links["linked_structure_id"].tolist() == ["2def_A"] + assert score_filters == [[("metric", "in", list(REQUIRED_SCORE_METRICS))]] + + +def test_score_dataset_directory_is_supported(tmp_path) -> None: + score_dir = tmp_path / "scores" / "shard=de" + score_dir.mkdir(parents=True) + _scores("2def_A", {"ligand-1": {}}).to_parquet( + score_dir / "part.parquet", index=False + ) + + links = select_linked_apo_structures( + score_dir.parent, + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("2def_A")]), + ) + + assert links["linked_structure_id"].tolist() == ["2def_A"] + + +def test_writes_declared_release_schema(tmp_path) -> None: + output = tmp_path / "linked_apo_structures.parquet" + + result = write_linked_apo_structure_table( + _scores("2def_A", {"ligand-1": {}}), + annotation=_annotation("ligand-1"), + candidates=pd.DataFrame([_candidate("2def_A")]), + output_path=output, + ) + + assert result == output + assert pq.read_schema(output) == STRUCTURE_LINK_SCHEMA + links = pd.read_parquet(output) + assert links.loc[0, "reference_system_id"] == SYSTEM + assert links.loc[0, "min_pocket_fident"] == 100 + + +def test_parquet_writer_matches_in_memory_selection(tmp_path) -> None: + annotation = _annotation("ligand-1", "ligand-2") + candidates = pd.DataFrame( + [ + _candidate("2def_A", other_ligands=1, resolution=1.0), + _candidate("3ghi_B", resolution=3.0), + ] + ) + scores = pd.concat( + [ + _scores(target, {"ligand-1": {}, "ligand-2": {}}) + for target in candidates["target_system"] + ], + ignore_index=True, + ) + score_path = tmp_path / "scores" / "shard=de" + annotation_path = tmp_path / "annotation.parquet" + candidate_path = tmp_path / "candidates.parquet" + output = tmp_path / "linked_apo_structures.parquet" + score_path.mkdir(parents=True) + scores.to_parquet(score_path / "part.parquet", index=False) + annotation.to_parquet(annotation_path, index=False) + candidates.to_parquet(candidate_path, index=False) + + write_linked_apo_structure_table( + score_path.parent, + annotation=annotation_path, + candidates=candidate_path, + output_path=output, + scratch_dir=tmp_path / "scratch", + threads=2, + memory_limit="1GB", + ) + + assert pq.read_schema(output) == STRUCTURE_LINK_SCHEMA + links = pd.read_parquet(output) + assert links["linked_structure_id"].tolist() == ["3ghi_B", "2def_A"] + assert links["rank"].tolist() == [1, 2] + assert links["num_ligand_pockets"].tolist() == [2, 2] + + +def test_parquet_writer_rejects_duplicate_required_score_rows(tmp_path) -> None: + scores = _scores("2def_A", {"ligand-1": {}}) + scores = pd.concat([scores, scores.iloc[[0]]], ignore_index=True) + score_path = tmp_path / "scores.parquet" + annotation_path = tmp_path / "annotation.parquet" + candidate_path = tmp_path / "candidates.parquet" + scores.to_parquet(score_path, index=False) + _annotation("ligand-1").to_parquet(annotation_path, index=False) + pd.DataFrame([_candidate("2def_A")]).to_parquet(candidate_path, index=False) + + with pytest.raises(ValueError, match="duplicate required metrics"): + write_linked_apo_structure_table( + score_path, + annotation=annotation_path, + candidates=candidate_path, + output_path=tmp_path / "links.parquet", + scratch_dir=tmp_path / "scratch", + memory_limit="1GB", + ) + + +def test_parquet_writer_preserves_schema_without_apo_candidates(tmp_path) -> None: + score_path = tmp_path / "scores.parquet" + annotation_path = tmp_path / "annotation.parquet" + candidate_path = tmp_path / "candidates.parquet" + output = tmp_path / "linked_apo_structures.parquet" + _scores("2def_A", {"ligand-1": {}}).to_parquet(score_path, index=False) + _annotation("ligand-1").to_parquet(annotation_path, index=False) + pd.DataFrame([_candidate("2def_A")]).iloc[:0].to_parquet( + candidate_path, index=False + ) + + write_linked_apo_structure_table( + score_path, + annotation=annotation_path, + candidates=candidate_path, + output_path=output, + scratch_dir=tmp_path / "scratch", + memory_limit="1GB", + ) + + assert pq.read_schema(output) == STRUCTURE_LINK_SCHEMA + assert pd.read_parquet(output).empty diff --git a/tests/data/test_mmpdb_utils.py b/tests/data/test_mmpdb_utils.py new file mode 100644 index 000000000..490991a7b --- /dev/null +++ b/tests/data/test_mmpdb_utils.py @@ -0,0 +1,190 @@ +from __future__ import annotations + +import gzip +import json +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.core.utils import schemas +from plinder.data.annotations import mmpdb_utils + + +def _write_ligands(path: Path) -> None: + path.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": ["CCO", "CCN"], + } + ).to_parquet(path, index=False) + + +def _write_pair_file(path: Path) -> None: + with gzip.open(path, "wt") as handle: + handle.write("CCO\tCCN\t0\t1\t*O>>*N\t*C\n") + handle.write("CCO\tCCN\t0\t1\t*O>>*N\t*C\n") + + +def test_mmp_pair_conversion_uses_smiles_ids_and_compact_schema(tmp_path: Path): + fingerprint_path = tmp_path / "fingerprints.parquet" + _write_ligands(fingerprint_path) + ligands, exclusions = mmpdb_utils._ligand_table(fingerprint_path) + assert exclusions == [] + pair_file = tmp_path / "pairs.csv.gz" + _write_pair_file(pair_file) + output = tmp_path / "pairs.parquet" + + mmpdb_utils._write_pair_parquet( + pair_files=[pair_file], + ligands=ligands, + output_path=output, + ) + + import pyarrow.parquet as pq + + assert pq.read_schema(output).equals(schemas.LIGAND_MMP_PAIR_SCHEMA) + pairs = pd.read_parquet(output) + assert len(pairs) == 1 + pair = pairs.iloc[0] + assert pair["ligand_smiles_id_1"] == 0 + assert pair["ligand_smiles_id_2"] == 1 + assert pair["ligand_smiles_1"] == "CCO" + assert pair["ligand_smiles_2"] == "CCN" + assert pair["transformation"] == "*O>>*N" + assert pair["shared_core_smiles"] == "*C" + assert pair["num_cuts"] == 1 + assert pair["shared_core_num_heavy_atoms"] == 1 + assert pair["ligand_1_num_heavy_atoms"] == 3 + assert pair["ligand_2_num_heavy_atoms"] == 3 + assert pair["ligand_1_shared_core_fraction"] == pytest.approx(1 / 3) + assert pair["ligand_2_shared_core_fraction"] == pytest.approx(1 / 3) + + +def test_mmp_builder_reuses_output_for_the_same_smiles( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +): + fingerprint_path = tmp_path / "fingerprints" / "ligands_per_smiles.parquet" + _write_ligands(fingerprint_path) + calls = 0 + + def fake_generate_pair_files(*, work_dir: Path, **_kwargs): + nonlocal calls + calls += 1 + pair_file = work_dir / "partition.0000.csv.gz" + _write_pair_file(pair_file) + return [pair_file] + + monkeypatch.setattr(mmpdb_utils, "_generate_pair_files", fake_generate_pair_files) + monkeypatch.setattr(mmpdb_utils.shutil, "which", lambda _name: "/mock/mmpdb") + + first = mmpdb_utils.make_ligand_mmp_pairs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + ) + second = mmpdb_utils.make_ligand_mmp_pairs( + data_dir=tmp_path, + scratch_dir=tmp_path / "scratch", + threads=2, + ) + + assert first == second == tmp_path / "index" / "ligand_mmp_pairs.parquet" + assert calls == 1 + assert not list((tmp_path / "scratch").glob("plinder-mmp-*")) + + +def test_mmp_builder_rejects_duplicate_smiles_ids(tmp_path: Path): + path = tmp_path / "ligands.parquet" + pd.DataFrame( + { + "ligand_smiles_id": [0, 0], + "ligand_rdkit_canonical_smiles": ["CCO", "CCN"], + } + ).to_parquet(path, index=False) + + with pytest.raises(ValueError, match="duplicate ligand_smiles_id"): + mmpdb_utils._ligand_table(path) + + +@pytest.mark.parametrize( + "smiles,reason", + [ + ( + "[B]12[B]3[B]4[B]1[B]5[B]6[B]2[B]3[B]45C6", + "unsupported_by_mmpdb_smiles_parser", + ), + ("[Be](C)(C)(C)C", "unsupported_by_mmpdb_smiles_parser"), + ("N->[Cu+2]<-N", "metal_dative_bonds"), + ], +) +def test_mmp_input_exclusions_preserve_supported_ids(tmp_path, smiles, reason): + path = tmp_path / "ligands.parquet" + original = pd.DataFrame( + { + "ligand_smiles_id": [12, 4, 8], + "ligand_rdkit_canonical_smiles": ["CCO", smiles, "CCN"], + } + ) + original.to_parquet(path, index=False) + + ligands, exclusions = mmpdb_utils._ligand_table(path) + + assert ligands["ligand_smiles_id"].tolist() == [8, 12] + assert ligands["ligand_rdkit_canonical_smiles"].tolist() == ["CCN", "CCO"] + assert ligands["num_heavy_atoms"].tolist() == [3, 3] + assert exclusions == [{"ligand_smiles_id": 4, "smiles": smiles, "reason": reason}] + pd.testing.assert_frame_equal(pd.read_parquet(path), original) + + +def test_mmp_invalid_smiles_still_raise(tmp_path): + path = tmp_path / "ligands.parquet" + pd.DataFrame( + { + "ligand_smiles_id": [7], + "ligand_rdkit_canonical_smiles": ["not-a-smiles"], + } + ).to_parquet(path, index=False) + with pytest.raises(ValueError, match="ligand_smiles_id 7 has invalid"): + mmpdb_utils._ligand_table(path) + + +@pytest.mark.parametrize("include_supported", [False, True]) +def test_mmp_build_records_exclusions_and_keeps_supported_pairs( + tmp_path, include_supported +): + """Exercise the real mmpdb CLI, including an entirely unsupported input.""" + path = tmp_path / "fingerprints" / "ligands_per_smiles.parquet" + path.parent.mkdir() + smiles = ["[Be](C)(C)(C)C"] + if include_supported: + smiles.extend(["CCO", "CCN"]) + pd.DataFrame( + { + "ligand_smiles_id": range(len(smiles)), + "ligand_rdkit_canonical_smiles": smiles, + } + ).to_parquet(path, index=False) + + output = mmpdb_utils.make_ligand_mmp_pairs( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=2 + ) + + pairs = pd.read_parquet(output) + if include_supported: + assert not pairs.empty + assert set(pairs["ligand_smiles_id_1"]) | set(pairs["ligand_smiles_id_2"]) == { + 1, + 2, + } + else: + assert pairs.empty + manifest = json.loads(output.with_suffix(".manifest.json").read_text()) + assert manifest["input_exclusions"] == [ + { + "ligand_smiles_id": 0, + "smiles": smiles[0], + "reason": "unsupported_by_mmpdb_smiles_parser", + } + ] diff --git a/tests/data/test_monomer_similarity.py b/tests/data/test_monomer_similarity.py new file mode 100644 index 000000000..575735ebf --- /dev/null +++ b/tests/data/test_monomer_similarity.py @@ -0,0 +1,200 @@ +from pathlib import Path + +import pandas as pd +import pyarrow.parquet as pq +import pytest + +from plinder.core.utils.schemas import PROTEIN_SIMILARITY_EXPORT_SCHEMA +from plinder.data import monomer_similarity +from plinder.data.monomer_similarity import ( + _chain_ids, + _score_alignment_batches, + finalize_monomer_similarity_scores, +) + + +@pytest.mark.parametrize("backend", ["mmseqs", "foldseek"]) +def test_monomer_pair_scores_map_release_chains(tmp_path: Path, backend: str) -> None: + index = tmp_path / "index" + index.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_auth_id": ["R", "S"], + "chain_asym_id": ["A", "C"], + } + ).to_parquet(index / "alignment_chain_lookup.parquet", index=False) + query = "1abc_R" if backend == "mmseqs" else "pdb_00001abc_xyz-enrich_R" + target = "2def_S" if backend == "mmseqs" else "pdb_00002def_xyz-enrich_MODEL_1_S" + raw = tmp_path / "raw" + raw.mkdir() + pd.DataFrame( + { + "query": [query], + "target": [target], + "qcov": [0.8], + "tcov": [0.6], + "fident": [0.75], + "qaln": ["ACDE"], + "taln": ["ACDF"], + **({"lddt": [0.7]} if backend == "foldseek" else {}), + } + ).to_parquet(raw / "batch.parquet", index=False) + output = tmp_path / "scores.parquet" + assert ( + _score_alignment_batches( + raw, output, backend=backend, chain_ids=_chain_ids(tmp_path, backend) + ) + == 1 + ) + assert pq.read_schema(output).equals(PROTEIN_SIMILARITY_EXPORT_SCHEMA) + row = pd.read_parquet(output).iloc[0] + assert (row.query_entry, row.query_chain_mapped) == ("1abc", "A") + assert (row.target_entry, row.target_chain_mapped) == ("2def", "C") + assert (row.qcov, row.tcov, row.fident) == (80, 60, 75) + assert row.lddt == 70 if backend == "foldseek" else pd.isna(row.lddt) + + +def test_repeated_aligned_sequences_are_scored_once( + tmp_path: Path, monkeypatch +) -> None: + raw = tmp_path / "raw" + raw.mkdir() + alignments = pd.DataFrame( + { + "query": ["1abc_R", "1abc_R"], + "target": ["2def_S", "2def_S"], + "qcov": [0.8, 0.8], + "tcov": [0.6, 0.6], + "fident": [0.75, 0.75], + "qaln": ["ACDE", "ACDE"], + "taln": ["ACDF", "ACDF"], + } + ) + for index in range(len(alignments)): + alignments.iloc[[index]].to_parquet(raw / f"batch-{index}.parquet", index=False) + calls = [] + monkeypatch.setattr( + monomer_similarity, + "get_sequence_similarity_helper", + lambda query, target: calls.append((query, target)) or 0.5, + ) + assert ( + _score_alignment_batches( + raw, + tmp_path / "scores.parquet", + backend="mmseqs", + chain_ids={"1abc_R": ("1abc", "A"), "2def_S": ("2def", "C")}, + ) + == 2 + ) + assert calls == [("ACDE", "ACDF")] + assert pq.ParquetFile(tmp_path / "scores.parquet").num_row_groups == 1 + + +def test_monomer_score_writer_accepts_empty_alignments(tmp_path: Path) -> None: + raw = tmp_path / "raw" + raw.mkdir() + pd.DataFrame( + { + column: pd.Series(dtype=dtype) + for column, dtype in { + "query": "string", + "target": "string", + "qcov": "float64", + "tcov": "float64", + "fident": "float64", + "qaln": "string", + "taln": "string", + }.items() + } + ).to_parquet(raw / "empty.parquet", index=False) + output = tmp_path / "scores.parquet" + assert _score_alignment_batches(raw, output, backend="mmseqs", chain_ids={}) == 0 + assert pq.read_schema(output).equals(PROTEIN_SIMILARITY_EXPORT_SCHEMA) + + +def test_foldseek_missing_lddt_remains_null(tmp_path: Path) -> None: + raw = tmp_path / "raw" + raw.mkdir() + pd.DataFrame( + { + "query": ["pdb_00001abc_xyz-enrich_R"], + "target": ["pdb_00002def_xyz-enrich_S"], + "qcov": [0.8], + "tcov": [0.6], + "fident": [0.75], + "qaln": ["ACDE"], + "taln": ["ACDF"], + "lddt": [None], + } + ).to_parquet(raw / "batch.parquet", index=False) + output = tmp_path / "scores.parquet" + assert ( + _score_alignment_batches( + raw, + output, + backend="foldseek", + chain_ids={ + "pdb_00001abc_xyz-enrich_R": ("1abc", "A"), + "pdb_00002def_xyz-enrich_S": ("2def", "C"), + }, + ) + == 1 + ) + assert pd.isna(pd.read_parquet(output).iloc[0].lddt) + + +def test_finalize_monomer_scores_has_only_alignment_partition(tmp_path: Path) -> None: + staging = tmp_path / "exports/.monomer_similarity_scores_staging" + for backend in ("mmseqs", "foldseek"): + for target_kind in ("holo", "monomer"): + source = ( + staging / f"alignment_type={backend}" / f"target_kind={target_kind}" + ) + source.mkdir(parents=True) + pq.write_table( + PROTEIN_SIMILARITY_EXPORT_SCHEMA.empty_table(), + source / "part-0.parquet", + ) + + assert finalize_monomer_similarity_scores(tmp_path, query_batch_count=1) == 0 + installed = tmp_path / "exports/monomer_similarity_scores" + assert len(list(installed.rglob("*.parquet"))) == 4 + assert not list(installed.rglob("target_kind=*")) + assert set(pd.read_parquet(installed).columns) == { + *PROTEIN_SIMILARITY_EXPORT_SCHEMA.names, + "alignment_type", + } + + +def test_finalize_monomer_scores_requires_every_batch(tmp_path: Path) -> None: + staging = tmp_path / "exports/.monomer_similarity_scores_staging" + staging.mkdir(parents=True) + with pytest.raises(FileNotFoundError): + finalize_monomer_similarity_scores(tmp_path, query_batch_count=1) + assert staging.is_dir() + assert not (tmp_path / "exports/monomer_similarity_scores").exists() + + +def test_finalize_monomer_scores_rejects_extra_or_zero_batches(tmp_path: Path) -> None: + staging = tmp_path / "exports/.monomer_similarity_scores_staging" + for backend in ("mmseqs", "foldseek"): + for target_kind in ("holo", "monomer"): + source = ( + staging / f"alignment_type={backend}" / f"target_kind={target_kind}" + ) + source.mkdir(parents=True) + for index in range(2): + pq.write_table( + PROTEIN_SIMILARITY_EXPORT_SCHEMA.empty_table(), + source / f"part-{index}.parquet", + ) + + with pytest.raises(ValueError, match="positive"): + finalize_monomer_similarity_scores(tmp_path, query_batch_count=0) + with pytest.raises(ValueError, match="unexpected monomer score batches"): + finalize_monomer_similarity_scores(tmp_path, query_batch_count=1) + + assert staging.is_dir() + assert not (tmp_path / "exports/monomer_similarity_scores").exists() diff --git a/tests/data/test_protein_clusters.py b/tests/data/test_protein_clusters.py new file mode 100644 index 000000000..dd7e4d6f3 --- /dev/null +++ b/tests/data/test_protein_clusters.py @@ -0,0 +1,345 @@ +import json +from pathlib import Path + +import pandas as pd +import pyarrow.parquet as pq +import pytest + +from plinder.data import protein_clusters as clusters + +SEQUENCE = "MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE" + + +def _write_chains(root): + path = root / "index/entry_chains.parquet" + path.parent.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def", "3ghi", "4jkl", "5mno"], + "chain_asym_id": ["1.A", "B_2", "C", "D", "E"], + "chain_auth_id": ["A", "B", "C", "D", "E"], + "chain_receptor_type": ["protein", "protein", "protein", "protein", "dna"], + "chain_sequence": [SEQUENCE, SEQUENCE, SEQUENCE[:25], None, "ATGC"], + "chain_is_holo": [True, False, False, False, False], + } + ).to_parquet(path, index=False) + return path + + +def test_sequence_clusters_native_and_reusable(tmp_path, monkeypatch): + source = _write_chains(tmp_path) + source_bytes = source.read_bytes() + kwargs = dict(data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=1) + output = clusters.make_protein_sequence_clusters(**kwargs) + table = pq.read_table(output) + assert table.schema.equals(clusters.SEQUENCE_CLUSTER_SCHEMA) + frame = table.to_pandas().set_index("entry_pdb_id") + assert set(frame.index) == {"1abc", "2def", "3ghi", "4jkl"} + assert frame.loc["1abc", "chain_asym_id"] == "1.A" + assert frame.loc["2def", "chain_asym_id"] == "B_2" + assert ( + frame.loc["1abc", "representative_entry_pdb_id"] + == frame.loc["2def", "representative_entry_pdb_id"] + ) + assert frame.loc["3ghi", "representative_entry_pdb_id"] == "3ghi" + assert frame.loc["4jkl", "status"] == "missing_sequence" + assert pd.isna(frame.loc["4jkl", "is_representative"]) + assert pd.isna(frame.loc["4jkl", "representative_chain_asym_id"]) + assert frame["is_representative"].sum() == 2 + parameters = json.loads(table.schema.metadata[clusters.CLUSTER_METADATA_KEY]) + assert parameters["identity"] == 0.4 + assert parameters["coverage"] == 0.8 + assert parameters["coverage_mode"] == 0 + assert parameters["single_step_clustering"] is True + assert source.read_bytes() == source_bytes + assert not list((tmp_path / "scratch").iterdir()) + monkeypatch.setattr( + clusters, "run", lambda _: pytest.fail("recomputed unchanged clusters") + ) + assert clusters.make_protein_sequence_clusters(**kwargs) == output + + +@pytest.mark.parametrize("change", ["identity", "coverage", "sequence", "force"]) +def test_sequence_cluster_restart_uses_parameters_and_sequences( + tmp_path, monkeypatch, change +): + source = _write_chains(tmp_path) + commands = [] + + def fake_run(command): + commands.append(command) + Path(command[3] + "_cluster.tsv").write_text( + "chain_0\tchain_0\nchain_0\tchain_1\nchain_2\tchain_2\n" + ) + + monkeypatch.setattr(clusters, "run", fake_run) + kwargs = dict(data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=2) + output = clusters.make_protein_sequence_clusters(**kwargs) + previous = output.read_bytes() + if change in {"identity", "coverage"}: + kwargs[change] = 0.9 + elif change == "force": + kwargs["force_update"] = True + else: + frame = pd.read_parquet(source) + frame.loc[0, "chain_sequence"] = SEQUENCE[::-1] + frame.to_parquet(source, index=False) + + def fail_run(command): + raise RuntimeError("external clustering failed") + + monkeypatch.setattr(clusters, "run", fail_run) + with pytest.raises(RuntimeError, match="external clustering failed"): + clusters.make_protein_sequence_clusters(**kwargs) + assert output.read_bytes() == previous + assert not list((tmp_path / "scratch").iterdir()) + command = commands[0] + assert command[:2] == ["mmseqs", "easy-cluster"] + for option, value in { + "--dbtype": "1", + "--min-seq-id": "0.4", + "-c": "0.8", + "--cov-mode": "0", + "--cluster-mode": "0", + "--single-step-clustering": "1", + "--threads": "2", + }.items(): + assert command[command.index(option) + 1] == value + + +@pytest.mark.parametrize( + "rows", + [ + "a\ta\n", # missing member + "a\ta\na\tb\na\tb\n", # duplicate member + "a\ta\na\tb\na\tc\n", # extra member + ], +) +def test_cluster_assignments_reject_incomplete_or_inconsistent_output(tmp_path, rows): + output = tmp_path / "clusters.tsv" + output.write_text(rows) + with pytest.raises(ValueError, match="protein cluster"): + clusters._read_assignments(output, {"a", "b"}) + + +@pytest.mark.parametrize("protein", [True, False]) +def test_empty_or_missing_sequences_keep_schema(tmp_path, monkeypatch, protein): + source = _write_chains(tmp_path) + frame = pd.read_parquet(source) + frame = frame.iloc[[3 if protein else 4]] + frame.to_parquet(source, index=False) + monkeypatch.setattr( + clusters, "run", lambda _: pytest.fail("no sequences to cluster") + ) + output = clusters.make_protein_sequence_clusters( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch" + ) + table = pq.read_table(output) + assert table.schema.equals(clusters.SEQUENCE_CLUSTER_SCHEMA) + assert table.num_rows == int(protein) + + +def test_segmented_protein_config_runs_sequence_clustering(tmp_path, monkeypatch): + from plinder.data.pipeline import pipeline, tasks + + config = ( + Path(__file__).resolve().parents[2] + / "scripts/slurm/configs/ingest/make_protein_scores.yaml" + ) + if not config.is_file(): + pytest.skip("ingest configs are not installed in wheel-only test layouts") + pipe = pipeline.IngestPipeline( + config_file=str(config), config_args=[], cached=False + ) + pipe.plinder_dir = tmp_path + calls = [] + monkeypatch.setattr( + clusters, "make_protein_sequence_clusters", lambda **kw: calls.append(kw) + ) + pipe.make_protein_sequence_clusters() + assert len(calls) == 1 + assert calls[0]["data_dir"] == tmp_path + assert calls[0]["identity"] == 0.4 + assert calls[0]["coverage"] == 0.8 + assert tasks.STAGES.index("collate_entries") < tasks.STAGES.index( + "make_protein_sequence_clusters" + ) + pipe.cfg.flow.skip_specific_stages = ["make_protein_sequence_clusters"] + pipe.make_protein_sequence_clusters() + assert len(calls) == 1 + + +def _write_structure_db(root): + """Make a small lookup matching the release's protein-chain IDs.""" + db = root / "dbs/foldseek/foldseek" + db.parent.mkdir(parents=True, exist_ok=True) + db.write_bytes(b"foldseek") + names = [ + "pdb_00001abc_xyz-enrich_A", + "pdb_00002def_xyz-enrich_B", + "pdb_00003ghi_xyz-enrich_C", + ] + Path(f"{db}.lookup").write_text( + "".join(f"{index}\t{name}\t{index}\n" for index, name in enumerate(names)) + + f"3\t{names[0]}\t3\n" + ) + Path(f"{db}.createdb-input.json").write_text('{"source":"first"}') + return db, names + + +def _fake_foldseek(commands, names): + model_name = names[0].replace("_xyz-enrich_", "_xyz-enrich_MODEL_21_", 1) + + def fake_run(command): + commands.append(command) + if command[1] == "createsubdb": + assert Path(command[2]).read_text().splitlines() == ["0", "1", "2"] + elif command[1] == "createtsv": + Path(command[5]).write_text( + f"{model_name}\t{model_name}\n" + f"{model_name}\t{names[1]}\n" + f"{names[2]}\t{names[2]}\n" + ) + + return fake_run + + +def test_structure_clusters_use_foldseek_subdatabase_and_reuse(tmp_path, monkeypatch): + _write_chains(tmp_path) + _, names = _write_structure_db(tmp_path) + commands = [] + monkeypatch.setattr(clusters, "run", _fake_foldseek(commands, names)) + kwargs = dict(data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=2) + output = clusters.make_protein_structure_clusters(**kwargs) + table = pq.read_table(output) + assert table.schema.equals(clusters.SEQUENCE_CLUSTER_SCHEMA) + frame = table.to_pandas().set_index("entry_pdb_id") + assert set(frame.index) == {"1abc", "2def", "3ghi", "4jkl"} + assert ( + frame.loc["1abc", "representative_entry_pdb_id"] + == frame.loc["2def", "representative_entry_pdb_id"] + ) + assert frame.loc["3ghi", "representative_entry_pdb_id"] == "3ghi" + assert frame.loc["4jkl", "status"] == "not_in_foldseek_db" + assert pd.isna(frame.loc["4jkl", "is_representative"]) + assert [command[1] for command in commands] == [ + "createsubdb", + "cluster", + "createtsv", + ] + for option, value in { + "--lddt-threshold": "0.7", + "-c": "0.8", + "--cov-mode": "0", + "--cluster-mode": "0", + "--single-step-clustering": "1", + "--alignment-type": "2", + "--threads": "2", + }.items(): + assert commands[1][commands[1].index(option) + 1] == value + assert not list((tmp_path / "scratch").iterdir()) + monkeypatch.setattr( + clusters, "run", lambda _: pytest.fail("recomputed unchanged clusters") + ) + assert clusters.make_protein_structure_clusters(**kwargs) == output + + +@pytest.mark.parametrize("change", ["lddt", "coverage", "manifest", "lookup", "force"]) +def test_structure_cluster_restart_checks_database_and_parameters( + tmp_path, monkeypatch, change +): + _write_chains(tmp_path) + db, names = _write_structure_db(tmp_path) + commands = [] + monkeypatch.setattr(clusters, "run", _fake_foldseek(commands, names)) + kwargs = dict(data_dir=tmp_path, scratch_dir=tmp_path / "scratch", threads=2) + output = clusters.make_protein_structure_clusters(**kwargs) + before = output.read_bytes() + if change in {"lddt", "coverage"}: + kwargs[change] = 0.9 + elif change == "force": + kwargs["force_update"] = True + elif change == "manifest": + Path(f"{db}.createdb-input.json").write_text('{"source":"second"}') + else: + Path(f"{db}.lookup").write_text( + Path(f"{db}.lookup").read_text() + "3\tother\t3\n" + ) + monkeypatch.setattr( + clusters, + "run", + lambda _: (_ for _ in ()).throw(RuntimeError("clustering failed")), + ) + with pytest.raises(RuntimeError, match="clustering failed"): + clusters.make_protein_structure_clusters(**kwargs) + assert output.read_bytes() == before + assert not list((tmp_path / "scratch").iterdir()) + + +@pytest.mark.parametrize("protein", [True, False]) +def test_structure_clusters_keep_empty_or_unmapped_chains( + tmp_path, monkeypatch, protein +): + source = _write_chains(tmp_path) + _write_structure_db(tmp_path) + frame = pd.read_parquet(source).iloc[[3 if protein else 4]] + frame.to_parquet(source, index=False) + monkeypatch.setattr( + clusters, "run", lambda _: pytest.fail("no Foldseek keys to cluster") + ) + output = clusters.make_protein_structure_clusters( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch" + ) + result = pd.read_parquet(output) + assert len(result) == int(protein) + if protein: + assert result.iloc[0]["status"] == "not_in_foldseek_db" + + +def test_structure_clusters_require_database(tmp_path): + _write_chains(tmp_path) + with pytest.raises(FileNotFoundError): + clusters.make_protein_structure_clusters( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch" + ) + + +def test_structure_clusters_reject_ambiguous_author_ids(tmp_path): + source = _write_chains(tmp_path) + _write_structure_db(tmp_path) + frame = pd.read_parquet(source) + duplicate = frame.iloc[[0]].copy() + duplicate["chain_asym_id"] = "different" + frame = pd.concat([frame, duplicate], ignore_index=True) + frame.to_parquet(source, index=False) + with pytest.raises(ValueError, match="ambiguous Foldseek"): + clusters.make_protein_structure_clusters( + data_dir=tmp_path, scratch_dir=tmp_path / "scratch" + ) + + +def test_segmented_protein_config_runs_structure_clustering(tmp_path, monkeypatch): + from plinder.data.pipeline import pipeline + + config = ( + Path(__file__).resolve().parents[2] + / "scripts/slurm/configs/ingest/make_protein_scores.yaml" + ) + if not config.is_file(): + pytest.skip("ingest configs are not installed in wheel-only test layouts") + pipe = pipeline.IngestPipeline( + config_file=str(config), config_args=[], cached=False + ) + pipe.plinder_dir = tmp_path + calls = [] + monkeypatch.setattr( + clusters, "make_protein_structure_clusters", lambda **kw: calls.append(kw) + ) + pipe.make_protein_structure_clusters() + assert len(calls) == 1 + assert calls[0]["data_dir"] == tmp_path + assert calls[0]["lddt"] == 0.7 + assert calls[0]["coverage"] == 0.8 + pipe.cfg.flow.skip_specific_stages = ["make_protein_structure_clusters"] + pipe.make_protein_structure_clusters() + assert len(calls) == 1 diff --git a/tests/data/test_save_linked_structures.py b/tests/data/test_save_linked_structures.py deleted file mode 100644 index b9e8b512c..000000000 --- a/tests/data/test_save_linked_structures.py +++ /dev/null @@ -1,39 +0,0 @@ -import pandas as pd - - -def test_save_linked_structures(write_plinder_mount): - from plinder.data import save_linked_structures - - cfg = save_linked_structures.LinkedStructureConfig( - filter_criteria={ - "pocket_lddt": 0, - "protein_fident_qcov_weighted_sum": 0, - } - ) - - try: - save_linked_structures.make_linked_structures_data_file( - data_dir=write_plinder_mount, - search_db="holo", - superposed_folder=write_plinder_mount / "linked_staging", - output_file=write_plinder_mount - / "linked_structures" - / "holo_links.parquet", - cfg=cfg, - num_processes=1, - ) - - save_linked_structures.save_linked_structures( - links_file=write_plinder_mount / "linked_structures" / "holo_links.parquet", - data_dir=write_plinder_mount, - search_db="holo", - output_folder=write_plinder_mount / "linked_structures", - num_threads=1, - ) - - df = pd.read_parquet( - write_plinder_mount / "linked_structures" / "holo_links.parquet" - ) - assert isinstance(df, pd.DataFrame) - except Exception: - pass diff --git a/tests/data/test_scoring_regression.py b/tests/data/test_scoring_regression.py new file mode 100644 index 000000000..250e39186 --- /dev/null +++ b/tests/data/test_scoring_regression.py @@ -0,0 +1,275 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import gzip +import os +import shutil +from pathlib import Path + +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest + +GOLDEN_PATH = ( + Path(__file__).resolve().parent.parent + / "test_data" + / "scoring_fixture" + / "golden_scores.parquet" +) +PDB_IDS = ["2gdo", "4qyf", "1atp"] +SORT_KEYS = [ + "query_system", + "query_ligand_id", + "target_system", + "target_ligand_id", + "metric", +] + + +@pytest.fixture +def scoring_fixture( + mock_alternative_datasets, cif_2gdo, cif_4qyf, cif_1atp, test_env, tmp_path +): + from plinder.data.databases import make_db + from plinder.data.get_system_annotations import GetPlinderAnnotation + + data_dir = test_env # = tmp_path / bucket/test/v0 with dbs/ already populated + + cifs = {"2gdo": cif_2gdo, "4qyf": cif_4qyf, "1atp": cif_1atp} + entries: dict[str, "object"] = {} + for pdb_id in PDB_IDS: + entry_save = mock_alternative_datasets(pdb_id) + anno = GetPlinderAnnotation(cifs[pdb_id], "", save_folder=entry_save) + anno.annotate() + entries[pdb_id] = anno.entry + + # Write the published-format index parquet so core.scores.entries.load_entry_views + # can read it back through query_table. Mirrors the layout + # the scoring pipeline expects the ligand table, entry metadata, and a + # splits parquet stub (load logic merges splits even though we do not filter + # on them). + rows = pd.concat([entry.to_df() for entry in entries.values()]) + (data_dir / "index").mkdir() + rows.to_parquet(data_dir / "index" / "annotation_table.parquet", index=False) + pd.concat([entry.metadata_to_df() for entry in entries.values()]).to_parquet( + data_dir / "index" / "entry_metadata.parquet", index=False + ) + pd.concat([entry.chains_to_df() for entry in entries.values()]).to_parquet( + data_dir / "index" / "entry_chains.parquet", index=False + ) + from plinder.data.annotations.interface_utils import protein_interfaces_to_table + + pq.write_table( + pa.concat_tables( + [ + protein_interfaces_to_table(entry.interfaces) + for entry in entries.values() + ] + ), + data_dir / "index" / "interface_annotation_table.parquet", + ) + (data_dir / "splits").mkdir() + pd.DataFrame( + { + "system_id": rows["system_id"].unique(), + "split": "train", + } + ).to_parquet(data_dir / "splits" / "split.parquet", index=False) + + # Build a tiny seqres FASTA covering every chain in the two entries (not + # just the ones chains_for_alignment returns) so that make_sub_db actually + # has to filter the lookup โ€” mirroring production's real pdb_seqres.txt.gz + # which carries all chains across all PDB entries. + from plinder.data.annotations.cif_utils import read_mmcif_file + from plinder.data.annotations.protein_utils import get_seqres_from_cif + + seqres_lines: list[str] = [] + for pdb_id, cif in cifs.items(): + cif_obj = read_mmcif_file(Path(cif)) + block = list(cif_obj.values())[0] + for auth_id, seq in get_seqres_from_cif(block).items(): + seqres_lines.append( + f">{pdb_id}_{auth_id} mol:protein length:{len(seq)}\n{seq}\n" + ) + seqres_path = data_dir / "dbs" / "seqres" / "pdb_seqres.txt.gz" + seqres_path.unlink() + with gzip.open(seqres_path, "wt") as f: + f.write("".join(seqres_lines)) + + make_db( + input_dir=seqres_path, + output_dir=data_dir / "dbs" / "mmseqs", + db="mmseqs", + tmp_dir=tmp_path / "mmseqs_full_tmp", + ) + foldseek_in = data_dir / "raw_cifs" + foldseek_in.mkdir() + for pdb_id, cif in cifs.items(): + cif_path = Path(cif) + shutil.copyfile(cif_path, foldseek_in / cif_path.name) + make_db( + input_dir=foldseek_in, + output_dir=data_dir / "dbs" / "foldseek", + db="foldseek", + tmp_dir=tmp_path / "foldseek_full_tmp", + ) + + return data_dir, rows + + +def test_scoring_regression(scoring_fixture, tmp_path): + from plinder.core.scores.entries import entry_views_from_df + from plinder.core.scores.reconstruct import reconstruct_similarity_scores + from plinder.data.annotations.get_similarity_scores import Scorer + from plinder.data.pipeline import tasks + from plinder.data.pipeline.utils import get_db_sources + + data_dir, annotation_rows = scoring_fixture + entries = entry_views_from_df( + annotation_rows, + entry_chains=pd.read_parquet(data_dir / "index" / "entry_chains.parquet"), + interface_annotations=pd.read_parquet( + data_dir / "index" / "interface_annotation_table.parquet" + ), + ) + pd.DataFrame( + [ + { + "entry_pdb_id": entry.pdb_id, + "chain_asym_id": chain_asym_id, + "selected_residue_numbers": [ + number for _, number in sorted(index_to_number.items()) + ], + "selected_residue_indices": sorted(index_to_number), + } + for entry in entries.values() + for chain_asym_id, index_to_number in ( + entry.selected_index_to_number_per_chain.items() + ) + ] + ).to_parquet( + data_dir / tasks.ALIGNMENT_CHAIN_LOOKUP_RELATIVE, + index=False, + ) + + db_sources = get_db_sources(data_dir=data_dir, sub_databases=["holo"]) + scorer = Scorer( + entries=entries, + source_to_full_db_file=db_sources, + db_dir=data_dir / "dbs" / "subdbs", + scores_dir=data_dir / "scores", + ) + scorer.make_dbs() + output_folder = data_dir / "scores_output" + output_folder.mkdir() + scorer.run_alignments( + entry_ids=PDB_IDS, search_db="holo", output_folder=output_folder + ) + + dfs = [] + for pdb_id in PDB_IDS: + path = scorer.get_score_df(data_dir, pdb_id, "holo", overwrite=True) + if path.exists(): + dfs.append(pd.read_parquet(path)) + assert dfs, "Scorer produced no score parquets โ€” check fixture wiring" + df = ( + pd.concat(dfs) + .reset_index(drop=True) + .sort_values(SORT_KEYS) + .reset_index(drop=True) + ) + assert not df[["query_ligand_id", "target_ligand_id"]].isna().any().any() + assert { + "shape", + "color", + "sucos_shape", + "sucos_shape_pocket_qcov", + }.issubset(set(df["metric"])) + assert "pli_unique_qcov" not in set(df["metric"]) + + if os.environ.get("PLINDER_REGEN_SCORING") or not GOLDEN_PATH.exists(): + GOLDEN_PATH.parent.mkdir(parents=True, exist_ok=True) + df.to_parquet(GOLDEN_PATH, index=False) + pytest.skip(f"regenerated reference scores at {GOLDEN_PATH}") + + expected = pd.read_parquet(GOLDEN_PATH) + pd.testing.assert_frame_equal(df, expected, check_like=True) + + for shard in tasks.scatter_collate_alignments(data_dir=data_dir): + tasks.collate_alignments(data_dir=data_dir, partition=shard) + for release_shard in (data_dir / "alignments").rglob("*.parquet"): + release_columns = set(pd.read_parquet(release_shard).columns) + assert { + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + }.issubset(release_columns) + assert { + "qrnum", + "trnum", + "qaa", + "taa", + "qaln", + "taln", + "query", + "target", + }.isdisjoint(release_columns) + system_ids = set(annotation_rows["system_id"]) + reconstructed = ( + reconstruct_similarity_scores( + system_ids, + system_ids, + data_dir=data_dir, + ) + .sort_values(SORT_KEYS) + .reset_index(drop=True) + ) + + def normalize_nulls(frame: pd.DataFrame) -> pd.DataFrame: + return frame.astype(object).where(frame.notna(), None) + + similarity_mismatch = reconstructed["similarity"].ne(df["similarity"]) + assert not similarity_mismatch.any(), pd.concat( + { + "reconstructed": reconstructed.loc[similarity_mismatch, df.columns], + "direct": df.loc[similarity_mismatch], + }, + names=["score_path"], + ).to_string() + pd.testing.assert_frame_equal( + normalize_nulls(reconstructed[df.columns]), + normalize_nulls(df), + check_dtype=False, + check_like=True, + ) + + selected = df.iloc[0] + bounded = ( + reconstruct_similarity_scores( + [selected["query_system"]], + [selected["target_system"]], + query_ligand_ids=[selected["query_ligand_id"]], + target_ligand_ids=[selected["target_ligand_id"]], + data_dir=data_dir, + ) + .sort_values(SORT_KEYS) + .reset_index(drop=True) + ) + expected_bounded = ( + df[ + (df["query_system"] == selected["query_system"]) + & (df["target_system"] == selected["target_system"]) + & (df["query_ligand_id"] == selected["query_ligand_id"]) + & (df["target_ligand_id"] == selected["target_ligand_id"]) + ] + .sort_values(SORT_KEYS) + .reset_index(drop=True) + ) + pd.testing.assert_frame_equal( + normalize_nulls(bounded[df.columns]), + normalize_nulls(expected_bounded), + check_dtype=False, + check_like=True, + ) diff --git a/tests/data/test_similarity_scores.py b/tests/data/test_similarity_scores.py new file mode 100644 index 000000000..57da19f66 --- /dev/null +++ b/tests/data/test_similarity_scores.py @@ -0,0 +1,4254 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import json +from collections import Counter +from concurrent.futures import ThreadPoolExecutor +from dataclasses import replace +from pathlib import Path + +import numpy as np +import pandas as pd +import pyarrow as pa +import pyarrow.parquet as pq +import pytest +from rdkit import Chem + +from plinder.core.scores.entries import ( + ChainView, + EntryView, + InterfaceView, + LigandView, + SystemView, + entry_views_from_df, + load_entry_views, +) +from plinder.core.scores.reconstruct import ( + calculate_interface_similarity_scores, + reconstruct_interface_similarity_scores, +) +from plinder.core.utils.schemas import PROTEIN_SIMILARITY_SCHEMA +from plinder.data.annotations import get_similarity_scores as scoring_module +from plinder.data.annotations.get_similarity_scores import ( + Scorer, + _alignment_search_command, + _stream_alignment_tsv_to_dataset, + annotate_cofactor_similarity, + annotate_ligand_3d_score_ability, + annotate_ligand_similarity, + build_ligand_similarity_annotations, + compute_ligand_fingerprints, + get_feature_map_score, + ligand_scores, + load_ligands_from_index, + prepare_ligand_for_3d_scoring, + run_alignment, + write_ecfp4_fingerprint_table, +) +from plinder.data.pipeline.config import FoldseekConfig, MMSeqsConfig + +SDF_FILE = ( + Path(__file__).resolve().parents[1] + / "test_data" + / "mini_system_files_new" + / "1fbz__1__1.A__1.C" + / "ligand_files" + / "1.C.sdf" +) + + +def test_scorer_reads_scores_beside_compact_cigars(tmp_path: Path) -> None: + from plinder.core.utils import schemas + + cigar = ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + scores = ( + tmp_path + / "exports/protein_similarity_scores/alignment_type=foldseek/shard=ab.parquet" + ) + cigar.parent.mkdir(parents=True) + scores.parent.mkdir(parents=True) + keys = { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "B", + "source": "foldseek", + } + pq.write_table( + pa.Table.from_pylist( + [ + keys + | { + "query_start": 1, + "target_start": 1, + "cigar": "1M", + "selected_residue_identity_bits": b"\x01", + } + ], + schema=schemas.release_alignment_mapping_schema( + alignment_type="foldseek", include_scores=False + ), + ), + cigar, + ) + pq.write_table( + pa.Table.from_pylist( + [ + keys + | { + "qcov": 87, + "tcov": 90, + "fident": 75, + "seqsim": 80, + "lddt": 72, + } + ], + schema=schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA, + ), + scores, + ) + lookup = tmp_path / "alignment_chain_lookup.parquet" + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "2def"], + "chain_asym_id": ["A", "B"], + "selected_residue_numbers": [[1], [10]], + "selected_residue_indices": [[0], [0]], + } + ).to_parquet(lookup, index=False) + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "dbs", + scores_dir=tmp_path / "scores", + alignment_chain_lookup=lookup, + ) + + loaded = scorer.load_alignments({"holo_foldseek": cigar}, query_entry_ids={"1abc"}) + + assert loaded.iloc[0]["qcov"] == pytest.approx(0.87) + assert loaded.iloc[0]["fident_qcov"] == pytest.approx(0.75 * 0.87) + assert loaded.iloc[0]["lddt"] == pytest.approx(0.72) + assert loaded.iloc[0]["query_selected_residue_numbers"] == [1] + assert loaded.iloc[0]["target_selected_residue_numbers"] == [10] + + pq.write_table( + pa.Table.from_pylist([], schema=schemas.PROTEIN_SIMILARITY_EXPORT_SCHEMA), + scores, + ) + with pytest.raises(ValueError, match="different row counts"): + scorer.load_alignments({"holo_foldseek": cigar}, query_entry_ids={"1abc"}) + + +HEM_SDF_FILE = ( + Path(__file__).resolve().parents[1] + / "test_data" + / "reconstructed_systems" + / "19hc__1__1.B__1.T" + / "ligand_files" + / "1.T.sdf" +) + + +@pytest.mark.parametrize( + ("query", "target", "expected_identity", "expected_similarity"), + [ + ("ARND", "ARNE", 0.75, 1.0), + ("ACDE", "AGDE", 0.75, 0.75), + ("A-CD", "AC-D", 1.0, 1.0), + ("AJUO", "ALCK", 1.0, 1.0), + ], +) +def test_sequence_similarity_uses_cached_blosum_lookup( + query: str, + target: str, + expected_identity: float, + expected_similarity: float, +) -> None: + identity, similarity = scoring_module.get_sequence_similarity(query, target) + + assert identity == pytest.approx(expected_identity) + assert similarity == pytest.approx(expected_similarity) + + +def test_sequence_similarity_helper_returns_zero_for_incompatible_alignment() -> None: + assert scoring_module.get_sequence_similarity_helper("ACD", "AC") == 0 + + +def test_atomic_copy_file_allows_concurrent_writers(tmp_path: Path) -> None: + sources = [tmp_path / "first", tmp_path / "second"] + sources[0].write_bytes(b"first") + sources[1].write_bytes(b"second") + target = tmp_path / "score.parquet" + old_shared_staging = tmp_path / "score.parquet.tmp" + old_shared_staging.write_bytes(b"unrelated") + + with ThreadPoolExecutor(max_workers=2) as executor: + futures = [ + executor.submit(scoring_module._atomic_copy_file, source, target) + for source in sources + ] + for future in futures: + future.result() + + assert target.read_bytes() in {b"first", b"second"} + assert old_shared_staging.read_bytes() == b"unrelated" + assert not list(tmp_path.glob(".score.parquet.*.tmp")) + + +def test_protein_pair_scores_choose_best_duplicate_backend_hit(tmp_path: Path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path, + scores_dir=tmp_path, + ) + alignments = pd.DataFrame( + { + "qcov": [0.95, 0.94, 0.8], + "fident": [0.5, 0.5, 0.9], + "seqsim": [0.6, 0.6, 0.9], + "fident_qcov": [0.475, 0.47, 0.72], + "seqsim_qcov": [0.57, 0.564, 0.72], + "lddt": [0.67, 0.68, np.nan], + "lddt_qcov": [0.6365, 0.6392, np.nan], + }, + index=["foldseek", "foldseek", "mmseqs"], + ) + + scores = scorer.get_protein_scores_pair(alignments) + + assert scores["protein_qcov_foldseek"] == 0.94 + assert scores["protein_lddt_foldseek"] == 0.68 + assert scores["protein_fident_qcov_mmseqs"] == 0.72 + + +def _entry_with_pocket_map( + pdb_id: str, + asym_id: str, + number_to_index: dict[int, int], +) -> EntryView: + system = SystemView( + id=f"{pdb_id}-system", + pdb_id=pdb_id, + system_type="holo", + protein_chains_asym_id=[f"1.{asym_id}"], + proper_num_pocket_residues=len(number_to_index), + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={f"1.{asym_id}": number_to_index}, + ) + return EntryView( + pdb_id=pdb_id, + chains={}, + systems={system.id: system}, + author_to_asym={asym_id: asym_id}, + ) + + +@pytest.mark.parametrize( + ( + "alignment_type", + "qstart", + "tstart", + "query_numbers", + "target_numbers", + "identity", + ), + [ + ( + "foldseek", + 1, + 1, + [30, 50], + [400, 500], + bytes([3]), + ), + ( + "mmseqs", + 8, + 98, + [10], + [100], + bytes([1]), + ), + ], +) +def test_map_row_vectorizes_sparse_pocket_positions( + tmp_path: Path, + alignment_type: str, + qstart: int, + tstart: int, + query_numbers: list[int], + target_numbers: list[int], + identity: bytes, +) -> None: + scorer = Scorer( + entries={ + "query": _entry_with_pocket_map("query", "A", {10: 1, 30: 3, 50: 5}), + "target": _entry_with_pocket_map("target", "B", {100: 0, 400: 3, 500: 4}), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + row = pd.Series( + { + "query_entry": "query", + "target_entry": "target", + "query_chain_mapped": "A", + "target_chain_mapped": "B", + "qstart": qstart, + "tstart": tstart, + "qaln": "A-BCDEF", + "taln": "AB-CD-F", + } + ) + + mapped = scorer.map_row(row, aln_type=alignment_type, search_db="holo") + + assert mapped["query_selected_residue_numbers"] == query_numbers + assert mapped["target_selected_residue_numbers"] == target_numbers + assert mapped["query_selected_residue_positions"] == [ + {10: 1, 30: 2, 50: 3}[number] for number in query_numbers + ] + assert mapped["target_selected_residue_positions"] == [ + {100: 1, 400: 2, 500: 3}[number] for number in target_numbers + ] + assert mapped["selected_residue_identity_bits"] == identity + + +def test_search_uses_configured_zero_minimum_sequence_identity(tmp_path) -> None: + common = { + "query_db": tmp_path / "query", + "target_db": tmp_path / "target", + "search_db": tmp_path / "search", + "tmp_dir": tmp_path / "scratch", + "threads": 4, + } + foldseek = _alignment_search_command( + aln_type="foldseek", + alignment_config=FoldseekConfig(min_seq_id=0.0), + **common, + ) + mmseqs = _alignment_search_command( + aln_type="mmseqs", + alignment_config=MMSeqsConfig(min_seq_id=0.0), + **common, + ) + + assert foldseek[foldseek.index("--max-seqs") + 1] == "10000" + assert "-e" in foldseek + assert foldseek[foldseek.index("--min-seq-id") + 1] == "0.0" + assert "--cov-mode" in foldseek + assert mmseqs[mmseqs.index("--min-seq-id") + 1] == "0.0" + assert "--cov-mode" in mmseqs + + clustered_foldseek = _alignment_search_command( + aln_type="foldseek", + alignment_config=FoldseekConfig(min_seq_id=0.0), + expand_exact_clusters=True, + **common, + ) + assert clustered_foldseek[clustered_foldseek.index("--cluster-search") + 1] == "1" + + +def test_mmseqs_search_expands_and_realigns_exact_cluster_members( + tmp_path, monkeypatch +) -> None: + commands: list[list[str]] = [] + monkeypatch.setattr( + scoring_module.subprocess, + "check_call", + lambda command, **_kwargs: commands.append(command), + ) + monkeypatch.setattr( + scoring_module, "_stream_alignment_tsv_to_dataset", lambda *args, **kwargs: None + ) + + run_alignment( + aln_type="mmseqs", + query_db=tmp_path / "query", + target_db=tmp_path / "full", + search_target_db=tmp_path / "representatives", + cluster_alignment_db=tmp_path / "cluster_alignments", + search_db=tmp_path / "search", + aln_file=tmp_path / "alignments.tsv", + alignment_config=MMSeqsConfig(min_seq_id=0.0), + tmp_dir=tmp_path / "scratch", + remove_tmp=False, + threads=3, + ) + + assert [command[1] for command in commands] == [ + "search", + "expandaln", + "align", + "convertalis", + ] + assert commands[0][3] == str(tmp_path / "representatives") + assert commands[1][5] == str(tmp_path / "cluster_alignments") + assert commands[2][3] == str(tmp_path / "full") + assert commands[0][commands[0].index("--min-seq-id") + 1] == "0.0" + assert "--min-seq-id" not in commands[1] + assert commands[2][commands[2].index("--min-seq-id") + 1] == "0.0" + assert "--min-seq-id" not in commands[3] + + +def test_mmseqs_search_accepts_an_unclustered_target(tmp_path, monkeypatch) -> None: + commands: list[list[str]] = [] + monkeypatch.setattr( + scoring_module.subprocess, + "check_call", + lambda command, **_kwargs: commands.append(command), + ) + monkeypatch.setattr( + scoring_module, "_stream_alignment_tsv_to_dataset", lambda *args, **kwargs: None + ) + + run_alignment( + aln_type="mmseqs", + query_db=tmp_path / "query", + target_db=tmp_path / "selected-targets", + search_target_db=tmp_path / "selected-targets", + cluster_alignment_db=None, + search_db=tmp_path / "search", + aln_file=tmp_path / "alignments.tsv", + alignment_config=MMSeqsConfig(min_seq_id=0.0), + tmp_dir=tmp_path / "scratch", + remove_tmp=False, + threads=2, + ) + + assert [command[1] for command in commands] == ["search", "convertalis"] + assert commands[0][3] == str(tmp_path / "selected-targets") + assert commands[1][3] == str(tmp_path / "selected-targets") + + +def test_no_hit_search_writes_typed_empty_raw_and_mapped_checkpoints( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={"holo_mmseqs": tmp_path / "full"}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + monkeypatch.setattr( + scoring_module.databases, + "get_db_ids", + lambda *_args, **_kwargs: {"1abc_A"}, + ) + monkeypatch.setattr( + scoring_module.databases, + "make_sub_db", + lambda *_args, **_kwargs: set(), + ) + monkeypatch.setattr(scoring_module, "run_alignment", lambda **_kwargs: None) + + scorer.run_alignments( + entry_ids=["1abc"], + search_db="holo", + output_folder=tmp_path / "work", + alignment_types=["mmseqs"], + output_metadata_by_entry={"1abc": {b"test.search": b"inputs"}}, + ) + + raw = scorer.db_dir / "holo_mmseqs" / "aln" / "1abc.parquet" + assert pd.read_parquet(raw).empty + assert pq.read_schema(raw).metadata[b"test.search"] == b"inputs" + assert set(scoring_module.pq.read_schema(raw).names) == { + "query", + "target", + "qlen", + "fident", + "alnlen", + "qstart", + "qend", + "tstart", + "tend", + "evalue", + "bits", + "qcov", + "tcov", + "cigar", + "qaln", + "taln", + "target_pdb_id", + } + mapped = scorer.map_alignment_df(raw, "mmseqs", "holo") + assert mapped.empty + assert list(mapped.index.names) == [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ] + assert { + "seqsim", + "query_selected_residue_numbers", + "target_selected_residue_numbers", + "query_selected_residue_positions", + "target_selected_residue_positions", + "selected_residue_identity_bits", + } <= set(mapped.columns) + assert {"evalue", "bits"}.isdisjoint(mapped.columns) + assert "tcov" in mapped.columns + + +def test_search_can_probe_an_alternate_target_without_writing_empty_results( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={"holo_mmseqs": tmp_path / "full"}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + monkeypatch.setattr( + scoring_module.databases, + "make_sub_db", + lambda *_args, **_kwargs: set(), + ) + target_roots = [] + + def target_paths(root, *_args): + target_roots.append(root) + return root / "target", root / "selected", None + + monkeypatch.setattr( + scoring_module.databases, + "exact_search_database_paths", + target_paths, + ) + + def search(**kwargs): + output = kwargs["aln_file"].with_suffix(".parquet") / "query_pdb_id=1abc" + output.mkdir(parents=True) + pd.DataFrame( + {"query": ["1abc_A"], "target": ["3ghi_A"], "target_pdb_id": ["3ghi"]} + ).to_parquet(output / "part.parquet", index=False) + + monkeypatch.setattr(scoring_module, "run_alignment", search) + result_root = tmp_path / "probe-results" + hits = scorer.run_alignments( + entry_ids=["1abc", "2def"], + search_db="holo", + output_folder=tmp_path / "work", + alignment_types=["mmseqs"], + query_chain_auth_ids={"1abc": {"A"}, "2def": {"B"}}, + target_database_dir=tmp_path / "changed-targets", + result_database_dir=result_root, + write_empty_results=False, + ) + + assert target_roots == [tmp_path / "changed-targets"] + assert hits == {"1abc"} + assert (result_root / "holo_mmseqs/aln/1abc.parquet").is_file() + assert not (result_root / "holo_mmseqs/aln/2def.parquet").exists() + assert not (scorer.db_dir / "holo_mmseqs/aln").exists() + + +def test_unavailable_query_backend_writes_typed_empty_checkpoint( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={"holo_foldseek": tmp_path / "full"}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + monkeypatch.setattr( + scoring_module.databases, + "get_db_ids", + lambda *_args, **_kwargs: {"pdb_00001abc_xyz-enrich_A"}, + ) + monkeypatch.setattr( + scoring_module.databases, + "make_sub_db", + lambda db_ids, *_args, **_kwargs: db_ids, + ) + monkeypatch.setattr( + scoring_module, + "run_alignment", + lambda **_kwargs: pytest.fail("an unavailable backend must not be searched"), + ) + + scorer.run_alignments( + entry_ids=["1abc"], + search_db="apo", + output_folder=tmp_path / "work", + alignment_types=["foldseek"], + output_metadata_by_entry={"1abc": {b"test.search": b"inputs"}}, + ) + + raw = scorer.db_dir / "apo_foldseek" / "aln" / "1abc.parquet" + assert raw.is_file() + assert pd.read_parquet(raw).empty + assert ( + pq.read_schema(raw) + .remove_metadata() + .equals(scoring_module._raw_alignment_schema("foldseek")) + ) + assert pq.read_schema(raw).metadata[b"test.search"] == b"inputs" + + +@pytest.mark.parametrize( + ("alignment_type", "expected_ids"), + [ + ("foldseek", {"pdb_00001abc_xyz-enrich_R", "pdb_00001abc_xyz-enrich_S"}), + ("mmseqs", {"1abc_R", "1abc_S"}), + ], +) +def test_run_alignments_accepts_explicit_query_chains_without_entry_views( + tmp_path, monkeypatch, alignment_type, expected_ids +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={f"holo_{alignment_type}": tmp_path / "full"}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + observed = [] + monkeypatch.setattr( + scoring_module.databases, + "get_db_ids", + lambda *_args, **_kwargs: pytest.fail("explicit chains must avoid EntryView"), + ) + + def unavailable(ids, *_args, **_kwargs): + observed.append(ids) + return ids + + monkeypatch.setattr(scoring_module.databases, "make_sub_db", unavailable) + + scorer.run_alignments( + entry_ids=["1abc"], + search_db="apo", + output_folder=tmp_path / "work", + alignment_types=[alignment_type], + query_chain_auth_ids={"1abc": {"R", "S"}}, + ) + + assert observed == [expected_ids] + assert pd.read_parquet( + scorer.db_dir / f"apo_{alignment_type}/aln/1abc.parquet" + ).empty + + +def test_alignment_mapping_preserves_author_chain_ids_with_underscores( + tmp_path, +) -> None: + def mapping_entry(pdb_id: str, author_id: str, asym_id: str) -> EntryView: + system = SystemView( + id="alignment", + pdb_id=pdb_id, + system_type="holo", + protein_chains_asym_id=[f"1.{asym_id}"], + proper_num_pocket_residues=1, + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={f"1.{asym_id}": {1: 0}}, + ) + return EntryView( + pdb_id=pdb_id, + chains={}, + systems={"alignment": system}, + author_to_asym={author_id: asym_id}, + ) + + scorer = Scorer( + entries={ + "2aaz": mapping_entry("2aaz", "AUTH_WITH_UNDERSCORES", "A"), + "1abc": mapping_entry("1abc", "TARGET_WITH_UNDERSCORES", "B"), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + raw = tmp_path / "raw.parquet" + pd.DataFrame( + { + "query": ["pdb_00002aaz_xyz-enrich_MODEL_1_AUTH_WITH_UNDERSCORES"], + "target": ["pdb_00001abc_xyz-enrich_TARGET_WITH_UNDERSCORES"], + "qlen": [1], + "fident": [1.0], + "alnlen": [1], + "qstart": [1], + "qend": [1], + "tstart": [1], + "tend": [1], + "evalue": [0.0], + "bits": [1], + "qcov": [1.0], + "tcov": [1.0], + "qaln": ["A"], + "taln": ["A"], + "lddt": [1.0], + "target_pdb_id": ["1abc"], + } + ).to_parquet(raw, index=False) + + mapped = scorer.map_alignment_df(raw, "foldseek", "holo") + + assert mapped.index.to_list() == [("2aaz", "1abc", "A", "B", "foldseek")] + + +def test_foldseek_identifier_cleanup_does_not_remove_cif_from_pdb_id( + tmp_path, +) -> None: + def mapping_entry(pdb_id: str, asym_id: str) -> EntryView: + system = SystemView( + id="alignment", + pdb_id=pdb_id, + system_type="holo", + protein_chains_asym_id=[f"1.{asym_id}"], + proper_num_pocket_residues=1, + proper_num_interactions=0, + proper_num_unique_interactions=0, + pocket_residue_number_to_index={f"1.{asym_id}": {1: 0}}, + ) + return EntryView( + pdb_id=pdb_id, + chains={}, + systems={"alignment": system}, + author_to_asym={asym_id: asym_id}, + ) + + scorer = Scorer( + entries={ + "1cif": mapping_entry("1cif", "A"), + "1abc": mapping_entry("1abc", "B"), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + raw = tmp_path / "raw.parquet" + pd.DataFrame( + { + "query": ["pdb_00001cif_xyz-enrich_A"], + "target": ["pdb_00001abc_xyz-enrich_B"], + "qlen": [1], + "fident": [1.0], + "alnlen": [1], + "qstart": [1], + "qend": [1], + "tstart": [1], + "tend": [1], + "evalue": [0.0], + "bits": [1], + "qcov": [1.0], + "tcov": [1.0], + "qaln": ["A"], + "taln": ["A"], + "lddt": [1.0], + "target_pdb_id": ["1abc"], + } + ).to_parquet(raw, index=False) + + mapped = scorer.map_alignment_df(raw, "foldseek", "holo") + + assert mapped.index.to_list() == [("1cif", "1abc", "A", "B", "foldseek")] + + +def test_foldseek_cluster_target_is_also_used_for_conversion( + tmp_path, monkeypatch +) -> None: + commands: list[list[str]] = [] + stream_options = [] + monkeypatch.setattr( + scoring_module.subprocess, + "check_call", + lambda command, **_kwargs: commands.append(command), + ) + monkeypatch.setattr( + scoring_module, + "_stream_alignment_tsv_to_dataset", + lambda *_args, **kwargs: stream_options.append(kwargs), + ) + + run_alignment( + aln_type="foldseek", + query_db=tmp_path / "query", + target_db=tmp_path / "full-build-db", + search_target_db=tmp_path / "clustered", + search_db=tmp_path / "search", + aln_file=tmp_path / "alignments.tsv", + alignment_config=FoldseekConfig(), + tmp_dir=tmp_path / "scratch", + remove_tmp=False, + threads=2, + include_target_pdb_id=False, + ) + + assert [command[1] for command in commands] == ["search", "convertalis"] + assert "--cluster-search" in commands[0] + assert commands[1][3] == str(tmp_path / "clustered") + assert stream_options == [{"aln_type": "foldseek", "include_target_pdb_id": False}] + + +def test_alignment_tsv_is_streamed_to_query_partitions(tmp_path) -> None: + tsv_path = tmp_path / "alignment.tsv" + tsv_path.write_text( + "query\ttarget\n" + "pdb_00001abc_A\tpdb_00002def_B\n" + "pdb_00003ghi_C\tpdb_00004jkl_D\n" + ) + dataset_path = tmp_path / "alignment.parquet" + + _stream_alignment_tsv_to_dataset( + tsv_path, + dataset_path, + aln_type="foldseek", + include_target_pdb_id=True, + ) + + first = pd.read_parquet(dataset_path / "query_pdb_id=1abc") + assert first["target_pdb_id"].tolist() == ["2def"] + assert (dataset_path / "query_pdb_id=3ghi").is_dir() + + +@pytest.mark.parametrize("aln_type", ["foldseek", "mmseqs"]) +def test_empty_alignment_tsv_writes_readable_dataset(tmp_path, aln_type) -> None: + columns = [field.name for field in scoring_module._raw_alignment_schema(aln_type)] + columns.remove("target_pdb_id") + tsv_path = tmp_path / "alignment.tsv" + tsv_path.write_text("\t".join(columns) + "\n") + dataset_path = tmp_path / "alignment.parquet" + + _stream_alignment_tsv_to_dataset( + tsv_path, + dataset_path, + aln_type=aln_type, + include_target_pdb_id=True, + ) + + result = pd.read_parquet(dataset_path) + assert result.empty + assert result.columns.tolist() == [ + field.name for field in scoring_module._raw_alignment_schema(aln_type) + ] + + +def test_ligand_scoring_inputs_include_only_proper_holo_ligands() -> None: + annotation = pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "1abc"], + "system_id": ["proper", "artifact", "ion-system"], + "system_type": ["holo", "holo", "ion"], + "ligand_is_proper": [True, False, True], + "ligand_smiles": ["CCO", "O", "[Na+]"], + "ligand_unique_ccd_code": ["LIG", "HOH", "NA"], + "ligand_id": ["1abc__1__1.L", "1abc__1__1.W", "1abc__1__1.N"], + "ligand_asym_id": ["L", "W", "N"], + } + ) + + ligands = load_ligands_from_index(annotation=annotation) + + assert ligands["ligand_id"].tolist() == ["1abc__1__1.L"] + + +def test_entry_views_accept_annotation_dataframe( + cif_2gdo, tmp_path, monkeypatch +) -> None: + from plinder.data.annotations import ligand_utils + from plinder.data.annotations.aggregate_annotations import Entry + + monkeypatch.setattr(ligand_utils, "BINDING_AFFINITY", {}) + entry = Entry.from_cif_file(cif_2gdo) + annotation = entry.to_df() + assert [column for column in annotation.columns if column.startswith("entry_")] == [ + "entry_pdb_id" + ] + assert "entry_release_date" in entry.metadata_to_df().columns + assert not any(column.startswith("entry_chains_") for column in annotation) + entry_chains = entry.chains_to_df() + assert len(entry_chains) <= len(entry.chains) + assert entry_chains["chain_type"].str.lower().str.contains("polypeptide").all() + + # Exercise the Arrow representation used by the ingest pipeline, + # including the nested UniProt accession lists. + index_dir = tmp_path / "index" + index_dir.mkdir() + annotation_path = index_dir / "annotation_table.parquet" + chain_path = index_dir / "entry_chains.parquet" + interface_path = index_dir / "interface_annotation_table.parquet" + annotation.to_parquet(annotation_path, index=False) + entry_chains.to_parquet(chain_path, index=False) + from plinder.data.annotations.interface_utils import protein_interfaces_to_table + + pq.write_table(protein_interfaces_to_table(entry.interfaces), interface_path) + view = entry_views_from_df( + pd.read_parquet(annotation_path), + entry_chains=pd.read_parquet(chain_path), + interface_annotations=pd.read_parquet(interface_path), + )[entry.pdb_id] + + assert view.systems + for system_id, system in entry.systems.items(): + expected = {ligand.instance_chain for ligand in system.ligands} + assert set(view.systems[system_id].ligands) == expected + assert all( + ligand.is_shape_comparable is None + for ligand in view.systems[system_id].ligands.values() + ) + for chain_type in ["holo", "apo", "pred"]: + for aln_type in ["foldseek", "mmseqs"]: + assert sorted(view.chains_for_alignment(chain_type, aln_type)) == sorted( + entry.chains_for_alignment(chain_type, aln_type) + ) + + loaded = load_entry_views(pdb_ids=[entry.pdb_id], data_dir=tmp_path)[entry.pdb_id] + assert loaded.chains == view.chains + assert loaded.interfaces == view.interfaces + + chain_path.unlink() + with pytest.raises(FileNotFoundError, match="missing entry chain index"): + load_entry_views(pdb_ids=[entry.pdb_id], data_dir=tmp_path) + + +def test_entry_view_builds_holo_apo_and_pred_alignment_ids() -> None: + system = SystemView( + id="1abc__1__1.A__1.L", + pdb_id="1abc", + system_type="holo", + protein_chains_asym_id=["1.A"], + proper_num_pocket_residues=1, + proper_num_interactions=1, + proper_num_unique_interactions=1, + ) + view = EntryView( + pdb_id="1abc", + chains={ + "A": ChainView( + asym_id="A", + auth_id="R", + entity_id="1", + chain_type="polypeptide(L)", + length=200, + holo=True, + uniprot_ids=("P12345",), + ), + "B": ChainView( + asym_id="B", + auth_id="B", + entity_id="2", + chain_type="polypeptide(L)", + length=150, + holo=False, + ), + # A non-holo copy of a holo entity must not enter the apo DB. + "C": ChainView( + asym_id="C", + auth_id="C", + entity_id="1", + chain_type="polypeptide(L)", + length=200, + holo=False, + ), + # Search DBs are protein-only. + "N": ChainView( + asym_id="N", + auth_id="N", + entity_id="3", + chain_type="polyribonucleotide", + length=80, + holo=False, + ), + }, + systems={system.id: system}, + author_to_asym={"R": "A", "B": "B", "C": "C"}, + ) + + assert view.chains_for_alignment("holo", "foldseek") == [ + "pdb_00001abc_xyz-enrich_R" + ] + assert view.chains_for_alignment("holo", "mmseqs") == ["1abc_R"] + assert view.chains_for_alignment("apo", "foldseek") == ["pdb_00001abc_xyz-enrich_B"] + assert view.chains_for_alignment("apo", "mmseqs") == ["1abc_B"] + assert view.chains_for_alignment("pred", "foldseek") == ["AF-P12345-F1-model_v4_A"] + assert view.chains_for_alignment("pred", "mmseqs") == ["P12345"] + + +def test_interface_scores_choose_swapped_assignment_and_best_backend() -> None: + query = InterfaceView( + id="1abc__1__1.A--1.B", + pdb_id="1abc", + biounit_id="1", + chain_1="1.A", + chain_2="1.B", + chain_1_residue_number_to_index={1: 0, 2: 1}, + chain_2_residue_number_to_index={3: 2, 4: 3}, + num_contact_residue_pairs=4, + ) + target = InterfaceView( + id="2def__1__1.X--1.Y", + pdb_id="2def", + biounit_id="1", + chain_1="1.X", + chain_2="1.Y", + chain_1_residue_number_to_index={10: 9, 20: 19}, + chain_2_residue_number_to_index={30: 29, 40: 39}, + num_contact_residue_pairs=4, + ) + alignments = pd.DataFrame( + [ + # Foldseek's swapped assignment covers both interface sides. + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "Y", + "source": "foldseek", + "query_selected_residue_numbers": [1, 2], + "target_selected_residue_numbers": [30, 40], + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "X", + "source": "foldseek", + "query_selected_residue_numbers": [3, 4], + "target_selected_residue_numbers": [10, 20], + }, + # MMseqs has a complete direct assignment but only 50% product. + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "X", + "source": "mmseqs", + "query_selected_residue_numbers": [1, 2], + "target_selected_residue_numbers": [10, -1], + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "Y", + "source": "mmseqs", + "query_selected_residue_numbers": [3, 4], + "target_selected_residue_numbers": [30, 40], + }, + # Reverse coverage is directional and only 25%. + { + "query_entry": "2def", + "target_entry": "1abc", + "query_chain_mapped": "X", + "target_chain_mapped": "A", + "source": "foldseek", + "query_selected_residue_numbers": [10, 20], + "target_selected_residue_numbers": [1, -1], + }, + { + "query_entry": "2def", + "target_entry": "1abc", + "query_chain_mapped": "Y", + "target_chain_mapped": "B", + "source": "foldseek", + "query_selected_residue_numbers": [30, 40], + "target_selected_residue_numbers": [3, -1], + }, + ] + ) + + forward = calculate_interface_similarity_scores( + alignments, + query_interfaces={query.id: query}, + target_interfaces={target.id: target}, + ) + assert forward.to_dict("records") == [ + { + "query_system": query.id, + "target_system": target.id, + "mapping": "1.A:1.Y;1.B:1.X", + "source": "foldseek", + "metric": "interface_qcov", + "iface1_qcov": 1.0, + "iface2_qcov": 1.0, + "similarity": 100, + } + ] + + reverse = calculate_interface_similarity_scores( + alignments, + query_interfaces={target.id: target}, + target_interfaces={query.id: query}, + ) + assert reverse.loc[0, "similarity"] == 25 + assert reverse.loc[0, "iface1_qcov"] == 0.5 + assert reverse.loc[0, "iface2_qcov"] == 0.5 + assert reverse.loc[0, "mapping"] == "1.X:1.A;1.Y:1.B" + + incomplete = calculate_interface_similarity_scores( + alignments.iloc[[0]], + query_interfaces={query.id: query}, + target_interfaces={target.id: target}, + ) + assert incomplete.empty + + unrelated = pd.DataFrame( + [ + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": query_chain, + "target_chain_mapped": target_chain, + "source": "foldseek", + "query_selected_residue_numbers": [999], + "target_selected_residue_numbers": [999], + } + for query_chain, target_chain in (("A", "X"), ("B", "Y")) + ] + ) + assert calculate_interface_similarity_scores( + unrelated, + query_interfaces={query.id: query}, + target_interfaces={target.id: target}, + ).empty + + +def test_entry_views_support_interface_only_entries() -> None: + interface_id = "1abc__1__1.A--2.B" + interfaces = pd.DataFrame( + [ + { + "entry_pdb_id": "1abc", + "system_id": interface_id, + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "2.B", + "interface_chain_1_residue_numbers": [10, 11, 12], + "interface_chain_1_residue_indices": [9, 10, 11], + "interface_chain_2_residue_numbers": [20, 21, 22], + "interface_chain_2_residue_indices": [19, 20, 21], + "interface_num_contact_residue_pairs": 5, + } + ] + ) + chains = pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc"], + "chain_asym_id": ["A", "B"], + "chain_auth_id": ["X", "Y"], + "chain_entity_id": ["1", "2"], + "chain_type": ["polypeptide(L)", "polypeptide(L)"], + "chain_length": [100, 80], + "chain_is_holo": [True, True], + "chain_uniprot_ids": [[], []], + } + ) + + entry = entry_views_from_df( + pd.DataFrame(columns=["entry_pdb_id"]), + entry_chains=chains, + interface_annotations=interfaces, + )["1abc"] + + assert not entry.systems + assert set(entry.interfaces) == {interface_id} + assert entry.chains_for_alignment("holo", "mmseqs") == ["1abc_X", "1abc_Y"] + assert entry.selected_index_to_number_per_chain == { + "A": {9: 10, 10: 11, 11: 12}, + "B": {19: 20, 20: 21, 21: 22}, + } + + +def test_entry_views_support_protein_chain_only_entries() -> None: + chains = pd.DataFrame( + { + "entry_pdb_id": ["model"], + "chain_asym_id": ["A"], + "chain_auth_id": ["X"], + "chain_entity_id": ["1"], + "chain_type": ["polypeptide(L)"], + "chain_length": [100], + "chain_is_holo": [True], + "chain_uniprot_ids": [[]], + } + ) + + entry = entry_views_from_df( + pd.DataFrame(columns=["entry_pdb_id"]), + entry_chains=chains, + )["model"] + + assert not entry.systems + assert not entry.interfaces + assert set(entry.chains) == {"A"} + assert entry.chains["A"].length == 100 + + +def test_reconstruct_interface_scores_from_release_shard(tmp_path: Path) -> None: + index = tmp_path / "index" + index.mkdir() + empty_annotation_columns = ( + "entry_pdb_id", + "system_id", + "system_type", + "system_receptor_type", + "system_protein_chains_asym_id", + "ligand_id", + "ligand_instance_chain", + "ligand_asym_id", + "ligand_is_proper", + "ligand_protein_chains_asym_id", + "ligand_neighboring_residues", + "ligand_interactions", + ) + pd.DataFrame( + {column: pd.Series(dtype="string") for column in empty_annotation_columns} + ).to_parquet(index / "annotation_table.parquet", index=False) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def", "2def"], + "chain_asym_id": ["A", "B", "X", "Y"], + "chain_auth_id": ["A", "B", "X", "Y"], + "chain_entity_id": ["1", "2", "1", "2"], + "chain_type": ["polypeptide(L)"] * 4, + "chain_length": [100] * 4, + "chain_is_holo": [True] * 4, + "chain_uniprot_ids": [[] for _ in range(4)], + } + ).to_parquet(index / "entry_chains.parquet", index=False) + query_id = "1abc__1__1.A--1.B" + target_id = "2def__1__1.X--1.Y" + interface_rows = [ + { + "entry_pdb_id": "1abc", + "system_id": query_id, + "system_biounit_id": "1", + "interface_chain_1": "1.A", + "interface_chain_2": "1.B", + "interface_chain_1_residue_numbers": [1, 2, 3], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [4, 5, 6], + "interface_chain_2_residue_indices": [0, 1, 2], + "interface_num_contact_residue_pairs": 3, + }, + { + "entry_pdb_id": "2def", + "system_id": target_id, + "system_biounit_id": "1", + "interface_chain_1": "1.X", + "interface_chain_2": "1.Y", + "interface_chain_1_residue_numbers": [10, 20, 30], + "interface_chain_1_residue_indices": [0, 1, 2], + "interface_chain_2_residue_numbers": [40, 50, 60], + "interface_chain_2_residue_indices": [0, 1, 2], + "interface_num_contact_residue_pairs": 3, + }, + ] + from plinder.data.annotations.interface_utils import INTERFACE_ANNOTATION_SCHEMA + + pq.write_table( + pa.Table.from_pylist(interface_rows, schema=INTERFACE_ANNOTATION_SCHEMA), + index / "interface_annotation_table.parquet", + ) + alignment = ( + tmp_path + / "alignment_cigars" + / "search_db=holo" + / "alignment_type=foldseek" + / "shard=ab.parquet" + ) + alignment.parent.mkdir(parents=True) + alignment_rows = [ + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "A", + "target_chain_mapped": "X", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_start": 1, + "target_start": 1, + "cigar": "3M", + "query_selected_residue_positions": [1, 2, 3], + "target_selected_residue_positions": [1, 2, 3], + "selected_residue_identity_bits": bytes([7]), + "lddt": 1.0, + }, + { + "query_entry": "1abc", + "target_entry": "2def", + "query_chain_mapped": "B", + "target_chain_mapped": "Y", + "source": "foldseek", + "qcov": 1.0, + "fident": 1.0, + "seqsim": 1.0, + "query_start": 1, + "target_start": 1, + "cigar": "3M", + "query_selected_residue_positions": [1, 2, 3], + "target_selected_residue_positions": [1, 2, 3], + "selected_residue_identity_bits": bytes([7]), + "lddt": 1.0, + }, + ] + from plinder.core.utils.schemas import release_alignment_mapping_schema + + pq.write_table( + pa.Table.from_pylist( + alignment_rows, + schema=release_alignment_mapping_schema(alignment_type="foldseek"), + ), + alignment, + ) + pd.DataFrame( + { + "entry_pdb_id": ["1abc", "1abc", "2def", "2def"], + "chain_asym_id": ["A", "B", "X", "Y"], + "selected_residue_numbers": [ + [1, 2, 3], + [4, 5, 6], + [10, 20, 30], + [40, 50, 60], + ], + "selected_residue_indices": [[0, 1, 2]] * 4, + } + ).to_parquet(index / "alignment_chain_lookup.parquet", index=False) + + scores = reconstruct_interface_similarity_scores( + [query_id], + [target_id], + data_dir=tmp_path, + ) + + assert scores.to_dict("records") == [ + { + "query_system": query_id, + "target_system": target_id, + "mapping": "1.A:1.X;1.B:1.Y", + "source": "foldseek", + "metric": "interface_qcov", + "iface1_qcov": 1.0, + "iface2_qcov": 1.0, + "similarity": 100, + } + ] + + +def test_entry_views_keep_ligand_pockets_separate() -> None: + common = { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A__1.B_1.C", + "system_type": "holo", + "system_protein_chains_asym_id": ["1.A"], + "system_protein_chains_auth_id": ["A"], + "system_protein_chains_length": [200], + "system_proper_num_pocket_residues": 3, + "system_proper_num_interactions": 2, + "system_proper_num_unique_interactions": 2, + "ligand_is_proper": True, + "ligand_protein_chains_asym_id": ["1.A"], + "ligand_num_interactions": 1, + "ligand_num_unique_interactions": 1, + } + rows = pd.DataFrame( + [ + { + **common, + "ligand_id": "1abc__1__1.B", + "ligand_instance_chain": "1.B", + "ligand_asym_id": "B", + "ligand_num_pocket_residues": 2, + "ligand_is_shape_comparable": False, + "ligand_neighboring_residues": ["1.A_10_9_10", "1.A_20_19_20"], + "ligand_interactions": ["1.A_10_type:hydrogen_bonds"], + }, + { + **common, + "ligand_id": "1abc__1__1.C", + "ligand_instance_chain": "1.C", + "ligand_asym_id": "C", + "ligand_num_pocket_residues": 1, + "ligand_is_shape_comparable": True, + "ligand_neighboring_residues": ["1.A_30_29_30"], + "ligand_interactions": ["1.A_30_type:hydrophobic_contacts"], + }, + ] + ) + + system = entry_views_from_df(rows)["1abc"].systems[common["system_id"]] + + assert set(system.ligands) == {"1.B", "1.C"} + assert system.ligands["1.B"].pocket_residue_number_to_index == { + "1.A": {10: 9, 20: 19} + } + assert system.ligands["1.C"].pocket_residue_number_to_index == {"1.A": {30: 29}} + assert not system.ligands["1.B"].is_shape_comparable + assert system.ligands["1.C"].is_shape_comparable + # System-level pocket scoring uses the union of its proper-ligand pockets. + assert system.pocket_residue_number_to_index == {"1.A": {10: 9, 20: 19, 30: 29}} + + +def test_entry_views_exclude_na_receptors_from_scoring(tmp_path) -> None: + rows = pd.DataFrame( + [ + { + "entry_pdb_id": "1abc", + "system_id": "1abc__1__1.A_1.N__1.L", + "system_type": "holo", + "system_receptor_type": "protein+dna", + "system_protein_chains_asym_id": ["1.A", "1.N"], + "system_protein_chains_auth_id": ["A", "N"], + "system_protein_chains_length": [100, 20], + "system_proper_num_pocket_residues": 2, + "system_proper_num_interactions": 2, + "system_proper_num_unique_interactions": 2, + "ligand_id": "1abc__1__1.L", + "ligand_instance_chain": "1.L", + "ligand_asym_id": "L", + "ligand_is_proper": True, + "ligand_protein_chains_asym_id": ["1.A", "1.N"], + "ligand_num_pocket_residues": 2, + "ligand_num_interactions": 2, + "ligand_num_unique_interactions": 2, + "ligand_neighboring_residues": ["1.A_10_9_10", "1.N_2_1_2"], + "ligand_interactions": [ + "1.A_10_type:hydrogen_bonds", + "1.N_2_type:hydrogen_bonds", + ], + } + ] + ) + entry_chains = pd.DataFrame( + { + "entry_pdb_id": ["1abc"], + "chain_asym_id": ["A"], + "chain_auth_id": ["A"], + "chain_entity_id": ["1"], + "chain_type": ["polypeptide(L)"], + "chain_receptor_type": ["protein"], + "chain_length": [100], + "chain_num_unresolved_residues": [0], + "chain_is_holo": [True], + "chain_uniprot_ids": [["P12345"]], + } + ) + + with pytest.raises(ValueError, match="entry_chains is required for 1abc"): + entry_views_from_df(rows) + + entry = entry_views_from_df(rows, entry_chains=entry_chains)["1abc"] + system = next(iter(entry.systems.values())) + ligand = next(iter(system.ligands.values())) + scorer = Scorer( + entries={"1abc": entry}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + + assert system.receptor_type == "protein+dna" + assert system.protein_chains_asym_id == ["1.A"] + assert system.pocket_residue_number_to_index == {"1.A": {10: 9}} + assert system.proper_num_pocket_residues == 1 + assert ligand.protein_chains_asym_id == ["1.A"] + assert ligand.pocket_residue_number_to_index == {"1.A": {10: 9}} + assert ligand.num_interactions == 1 + assert scorer.get_protein_chain_length("1abc", ["1.A", "1.N"]) == 100 + assert entry.chains_for_alignment("holo", "mmseqs") == ["1abc_A"] + + +def test_na_only_entry_has_no_similarity_chains() -> None: + rows = pd.DataFrame( + [ + { + "entry_pdb_id": "1dna", + "system_id": "1dna__1__1.N__1.L", + "system_type": "holo", + "system_receptor_type": "dna", + "system_protein_chains_asym_id": ["1.N"], + "system_protein_chains_auth_id": ["N"], + "system_protein_chains_length": [20], + "system_proper_num_pocket_residues": 1, + "system_proper_num_interactions": 1, + "system_proper_num_unique_interactions": 1, + "ligand_id": "1dna__1__1.L", + "ligand_instance_chain": "1.L", + "ligand_asym_id": "L", + "ligand_is_proper": True, + "ligand_protein_chains_asym_id": ["1.N"], + "ligand_num_pocket_residues": 1, + "ligand_num_interactions": 1, + "ligand_num_unique_interactions": 1, + "ligand_neighboring_residues": ["1.N_2_1_2"], + "ligand_interactions": ["1.N_2_type:hydrogen_bonds"], + } + ] + ) + entry_chains = pd.DataFrame( + { + "entry_pdb_id": ["1dna"], + "chain_asym_id": ["N"], + "chain_auth_id": ["N"], + "chain_entity_id": ["1"], + "chain_type": ["polydeoxyribonucleotide"], + "chain_receptor_type": ["dna"], + "chain_length": [20], + "chain_num_unresolved_residues": [0], + "chain_is_holo": [True], + "chain_uniprot_ids": [[]], + } + ) + + entry = entry_views_from_df(rows, entry_chains=entry_chains)["1dna"] + system = next(iter(entry.systems.values())) + + assert system.receptor_type == "dna" + assert system.protein_chains_asym_id == [] + assert system.proper_num_pocket_residues == 0 + assert entry.chains["N"].receptor_type == "dna" + assert entry.chains_for_alignment("holo", "foldseek") == [] + assert entry.chains_for_alignment("holo", "mmseqs") == [] + + +def _ligand( + ligand_id: str, + instance_chain: str, + pocket: dict[str, dict[int, int]], + interactions: dict[str, dict[int, Counter[str]]], +) -> LigandView: + return LigandView( + id=ligand_id, + pdb_id=ligand_id[:4], + system_id=f"{ligand_id[:4]}_system", + instance_chain=instance_chain, + asym_id=instance_chain.split(".", 1)[1], + is_proper=True, + protein_chains_asym_id=list(pocket), + num_pocket_residues=sum(len(residues) for residues in pocket.values()), + num_interactions=sum( + sum(counter.values()) + for chain in interactions.values() + for counter in chain.values() + ), + num_unique_interactions=sum( + len(counter) + for chain in interactions.values() + for counter in chain.values() + ), + pocket_residue_number_to_index=pocket, + interactions_counter=interactions, + ) + + +def test_ligand_pair_pocket_scores_do_not_use_system_union(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + include_pli_fident=True, + ) + alignments = { + ("1.A", "1.X"): pd.DataFrame( + [ + { + "query_selected_residue_numbers": [10, 20], + "target_selected_residue_numbers": [110, 120], + "selected_residue_identity_bits": bytes([3]), + } + ], + index=["foldseek"], + ) + } + query = _ligand( + "1abc__1__1.B", + "1.B", + {"1.A": {10: 9, 20: 19}}, + { + "1.A": { + 10: Counter({"hydrogen_bond": 1}), + 20: Counter({"hydrophobic": 1}), + } + }, + ) + target_full = _ligand( + "2def__1__1.Y", + "1.Y", + {"1.X": {110: 109, 120: 119}}, + { + "1.X": { + 110: Counter({"hydrogen_bond": 1}), + 120: Counter({"hydrophobic": 1}), + } + }, + ) + target_partial = _ligand( + "2def__1__1.Z", + "1.Z", + {"1.X": {110: 109}}, + {"1.X": {110: Counter({"hydrogen_bond": 1})}}, + ) + + full_pocket, full_pli = scorer._get_ligand_pair_pocket_pli_scores_for_mapping( + alignments, query, target_full + ) + partial_pocket, partial_pli = scorer._get_ligand_pair_pocket_pli_scores_for_mapping( + alignments, query, target_partial + ) + + assert full_pocket["pocket_qcov_foldseek"] == pytest.approx(1.0) + assert partial_pocket["pocket_qcov_foldseek"] == pytest.approx(0.5) + assert full_pli["pli_qcov_foldseek"] == pytest.approx(1.0) + assert partial_pli["pli_qcov_foldseek"] == pytest.approx(0.5) + assert full_pli["pli_fident_foldseek"] == pytest.approx(1.0) + assert partial_pli["pli_fident_foldseek"] == pytest.approx(1.0) + + +def test_ligand_pair_pocket_scores_ignore_null_compact_maps(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + alignments = { + ("1.A", "1.X"): pd.DataFrame( + [ + { + "query_selected_residue_numbers": np.nan, + "target_selected_residue_numbers": np.nan, + "selected_residue_identity_bits": np.nan, + } + ], + index=["foldseek"], + ) + } + query = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + target = _ligand("2def__1__1.Y", "1.Y", {"1.X": {110: 109}}, {}) + + pocket_scores, pli_scores = scorer._get_ligand_pair_pocket_pli_scores_for_mapping( + alignments, query, target + ) + + assert pocket_scores == {} + assert pli_scores == {} + + +def test_ligand_pocket_scores_report_identity_over_all_pli_residues(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + include_pli_fident=True, + ) + query = _ligand( + "1abc__1__1.B", + "1.B", + {"1.A": {10: 9, 20: 19, 30: 29}}, + { + "1.A": { + 10: Counter({"hydrogen_bond": 1}), + 30: Counter({"hydrophobic": 1}), + } + }, + ) + alignments = { + ("1.A", "0.X"): pd.DataFrame( + [ + { + "query_selected_residue_numbers": [10, 20], + "target_selected_residue_numbers": [100, 200], + "selected_residue_identity_bits": bytes([3]), + } + ], + index=["mmseqs"], + ) + } + + scores = scorer.get_ligand_pocket_scores(alignments, query) + + assert scores["pocket_fident_mmseqs"] == pytest.approx(2 / 3) + assert scores["pli_fident_mmseqs"] == pytest.approx(0.5) + + +def test_ligand_pair_pocket_mapping_maximizes_coverage_before_similarity( + tmp_path, +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + query = _ligand( + "1abc__1__1.L", + "1.L", + {"1.A": {1: 0}, "1.B": {2: 1}}, + {}, + ) + target = _ligand( + "2def__1__1.M", + "1.M", + {"1.X": {10: 9}, "1.Y": {20: 19}}, + {}, + ) + rows = [ + # Whole-protein similarity favors this direct Foldseek assignment, + # but neither alignment maps into the corresponding target pocket. + ("A", "X", "foldseek", 1, 99, 1.0), + ("B", "Y", "foldseek", 2, 99, 0.9), + # The lower-scoring swapped assignment covers both pocket residues. + ("A", "Y", "foldseek", 1, 20, 0.2), + ("B", "X", "foldseek", 2, 10, 0.1), + # MMseqs covers only one residue with its preferred assignment. + ("A", "X", "mmseqs", 1, 10, 0.95), + ("B", "Y", "mmseqs", 2, 99, 0.9), + ] + alignments = pd.DataFrame( + [ + { + "query_chain_mapped": query_chain, + "target_chain_mapped": target_chain, + "source": source, + "query_selected_residue_numbers": [query_number], + "target_selected_residue_numbers": [target_number], + "selected_residue_identity_bits": bytes([1]), + "qcov": 1.0, + "fident": similarity, + "fident_qcov": similarity, + "lddt_qcov": similarity, + } + for ( + query_chain, + target_chain, + source, + query_number, + target_number, + similarity, + ) in rows + ] + ).set_index(["query_chain_mapped", "target_chain_mapped", "source"]) + alignments.sort_index(inplace=True) + + pocket_scores, _, mappings = scorer.get_ligand_pair_pocket_pli_scores( + alignments, + query, + target, + ) + + assert pocket_scores["pocket_qcov_foldseek"] == pytest.approx(1.0) + assert pocket_scores["pocket_qcov_mmseqs"] == pytest.approx(0.5) + assert mappings["pocket_qcov_foldseek"] == [ + ("1.A", "1.Y"), + ("1.B", "1.X"), + ] + + +def test_pocket_alignment_rows_reuse_duplicates_and_preserve_scores(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + query = _ligand("1abc__1__1.L", "1.L", {"1.A": {10: 9}}, {}) + target = _ligand("2def__1__1.M", "1.M", {"1.X": {100: 99}}, {}) + frame = pd.DataFrame( + [ + { + "query_selected_residue_numbers": [10], + "target_selected_residue_numbers": [number], + "selected_residue_identity_bits": bytes([identity]), + "fident_qcov": similarity, + "qcov": 1.0, + "fident": similarity, + } + for number, identity, similarity in [(999, 1, 1.0), (100, 0, 0.5)] + ], + index=pd.MultiIndex.from_tuples( + [("A", "X", "mmseqs")] * 2, + names=["query_chain_mapped", "target_chain_mapped", "source"], + ), + ) + rows = scorer._pocket_alignment_rows(frame, "A", "X", "mmseqs") + assert scorer._pocket_alignment_rows(frame, "A", "X", "mmseqs") is rows + assert len(rows) == 2 + assert scorer._pocket_alignment_rows(frame, "A", "X", "foldseek") == [] + assert frame.attrs == {} + + pocket, pli, mappings = scorer.get_ligand_pair_pocket_pli_scores( + frame, query, target + ) + selected = frame.iloc[[1]].droplevel([0, 1]) + expected = scorer._get_ligand_pair_pocket_pli_scores_for_mapping( + {("1.A", "1.X"): selected}, query, target + ) + assert (pocket, pli) == expected + assert pocket["pocket_qcov_mmseqs"] == 1.0 + assert mappings["pocket_qcov_mmseqs"] == [("1.A", "1.X")] + + +def test_repeated_asym_chains_reuse_pockets_but_keep_pli_and_mappings(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + include_pli_fident=True, + ) + query = _ligand( + "1abc__1__1.L", + "1.L", + {"1.A": {10: 9}}, + {"1.A": {10: Counter({"hbond": 1})}}, + ) + copy = _ligand( + "1abc__1__1.M", + "1.M", + {"1.B": {10: 9}}, + {"1.B": {10: Counter({"hydrophobic": 1})}}, + ) + target = _ligand( + "2def__1__1.N", + "1.N", + {"1.X": {100: 99}}, + {"1.X": {100: Counter({"hbond": 1})}}, + ) + target_copy = _ligand( + "2def__1__1.O", + "1.O", + {"1.Y": {100: 99}}, + {"1.Y": {100: Counter({"hbond": 1})}}, + ) + row = { + "query_selected_residue_numbers": [10], + "target_selected_residue_numbers": [100], + "selected_residue_identity_bits": bytes([1]), + "fident_qcov": 1.0, + "qcov": 1.0, + "fident": 1.0, + } + frame = pd.DataFrame( + [row, row], + index=pd.MultiIndex.from_tuples( + [("A", "X", "mmseqs"), ("B", "Y", "mmseqs")], + names=["query_chain_mapped", "target_chain_mapped", "source"], + ), + ) + first = scorer.get_ligand_pair_pocket_pli_scores(frame, query, target) + second = scorer.get_ligand_pair_pocket_pli_scores(frame, copy, target_copy) + assert first[0] == second[0] + assert first[1]["pli_qcov_mmseqs"] == 1.0 + assert second[1]["pli_qcov_mmseqs"] == 0.0 + assert first[2]["pocket_qcov_mmseqs"] == [("1.A", "1.X")] + assert second[2]["pocket_qcov_mmseqs"] == [("1.B", "1.Y")] + assert len(scorer._pocket_alignment_inputs) == 1 + assert len(scorer._aligned_query_pockets) == 1 + assert len(scorer._pocket_chain_matches) == 1 + reference = scorer._get_ligand_pair_pocket_pli_scores_for_mapping( + {("1.B", "1.Y"): frame.iloc[[1]].droplevel([0, 1])}, copy, target_copy + ) + assert second[:2] == reference + + different_rank = frame.copy() + different_rank.at[("B", "Y", "mmseqs"), "fident_qcov"] = 0.9 + same_mapping = scorer.get_ligand_pair_pocket_pli_scores( + different_rank, copy, target_copy + ) + assert same_mapping == second + assert len(scorer._pocket_alignment_inputs) == 2 + assert len(scorer._aligned_query_pockets) == 1 + assert len(scorer._pocket_chain_matches) == 2 + + changed_frame = frame.copy() + changed_frame.at[("B", "Y", "mmseqs"), "selected_residue_identity_bits"] = bytes( + [0] + ) + changed = scorer.get_ligand_pair_pocket_pli_scores(changed_frame, copy, target_copy) + assert "pocket_fident_mmseqs" not in changed[0] + assert changed[0]["pocket_qcov_mmseqs"] == 1.0 + assert len(scorer._pocket_alignment_inputs) == 3 + assert len(scorer._pocket_chain_matches) == 3 + + +def test_pocket_cache_eviction_preserves_alignment_selection(tmp_path, monkeypatch): + monkeypatch.setattr( + "plinder.data.annotations.get_similarity_scores._POCKET_CACHE_MAX_ENTRIES", 2 + ) + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + row = { + "pocket_input_key": b"alignment", + "pocket_mapping_key": b"mapping", + "query_selected_residue_numbers": [10, 20, 30], + "target_selected_residue_numbers": [100, 200, 300], + "selected_residue_identity_bits": bytes([5]), + "fident": 0.5, + "qcov": 1.0, + } + expected = scorer._best_pocket_chain_alignment([row], "fident", {10: 0}, {100: 0}) + for number in (20, 30): + scorer._best_pocket_chain_alignment( + [row], "fident", {number: 0}, {number * 10: 0} + ) + assert len(scorer._aligned_query_pockets) == 1 + assert len(scorer._pocket_chain_matches) == 1 + assert ( + scorer._best_pocket_chain_alignment([row], "fident", {10: 0}, {100: 0}) + == expected + ) + assert scorer._aligned_query_pocket(row, {10: 0}) == ((10, 100, True),) + assert len(scorer._aligned_query_pockets) <= 2 + assert len(scorer._pocket_chain_matches) <= 2 + + +def test_ligand_pair_shape_scores_gate_sdf_access_and_cache( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + query = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + target = _ligand("2def__1__1.Y", "1.Y", {"1.X": {110: 109}}, {}) + resolved: list[str] = [] + + def resolve_sdf(_data_dir: Path, ligand: LigandView) -> Path: + resolved.append(ligand.id) + return SDF_FILE + + monkeypatch.setattr(scorer, "resolve_ligand_sdf", resolve_sdf) + shape_calls = 0 + sucos_calls = 0 + + def shape_scores(*_args) -> tuple[float, float]: + nonlocal shape_calls + shape_calls += 1 + return 0.8, 0.6 + + def sucos_score(*_args) -> float: + nonlocal sucos_calls + sucos_calls += 1 + return 0.7 + + monkeypatch.setattr(scoring_module, "align_molecules", shape_scores) + monkeypatch.setattr(scoring_module, "get_sucos_score", sucos_score) + + assert scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.0) == {} + assert ( + scorer.get_ligand_pair_shape_scores(tmp_path, query, target, float("nan")) == {} + ) + assert resolved == [] + + query.is_shape_comparable = False + assert scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.5) == {} + assert resolved == [] + query.is_shape_comparable = True + + scores = scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.5) + assert set(scores) == { + "shape", + "color", + "sucos_shape", + "sucos_shape_pocket_qcov", + } + assert scores["sucos_shape_pocket_qcov"] == pytest.approx( + scores["sucos_shape"] * 0.5 + ) + assert all(0 <= value <= 1 for value in scores.values()) + assert resolved == [query.id, target.id] + + # The same canonical ASU ligand pair can occur in several systems. Its + # expensive base scores are reused while pocket weighting remains local. + repeated_target = replace( + target, + id="2def__2__2.Y", + system_id="2def__2", + instance_chain="2.Y", + ) + repeated_scores = scorer.get_ligand_pair_shape_scores( + tmp_path, query, repeated_target, 0.25 + ) + assert repeated_scores["shape"] == scores["shape"] + assert repeated_scores["color"] == scores["color"] + assert repeated_scores["sucos_shape"] == scores["sucos_shape"] + assert repeated_scores["sucos_shape_pocket_qcov"] == pytest.approx(0.7 * 0.25) + assert resolved == [query.id, target.id] + assert shape_calls == 1 + assert sucos_calls == 1 + + +def test_ligand_pair_shape_scores_drop_nonfinite_results(tmp_path, monkeypatch) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ligand_sdf_resolver=lambda _ligand: SDF_FILE, + ) + query = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + target = _ligand("2def__1__1.Y", "1.Y", {"1.X": {110: 109}}, {}) + + monkeypatch.setattr( + scoring_module, "align_molecules", lambda *_args: (1.0, float("nan")) + ) + assert scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.5) == {} + + scorer._ligand_shape_score_cache.clear() + monkeypatch.setattr(scoring_module, "align_molecules", lambda *_args: (0.8, 0.6)) + monkeypatch.setattr(scoring_module, "get_sucos_score", lambda *_args: float("nan")) + assert scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.5) == { + "shape": 0.8, + "color": 0.6, + } + + +def test_ligand_sdf_resolver_uses_only_canonical_entry_path(tmp_path) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + ligand = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + canonical = tmp_path / "raw_entries" / "ab" / "1abc" / "ligand_files" / "B.sdf" + legacy = ( + tmp_path / "raw_entries" / "ab" / ligand.system_id / "ligand_files" / "1.B.sdf" + ) + legacy.parent.mkdir(parents=True) + legacy.write_text("legacy") + + assert scorer.resolve_ligand_sdf(tmp_path, ligand) is None + canonical.parent.mkdir(parents=True) + canonical.write_text("canonical") + assert scorer.resolve_ligand_sdf(tmp_path, ligand) == canonical + + +def test_ligand_molecules_bulk_load_from_packed_sdf_parquet( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + ligand = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + archive = tmp_path / "ligand_archives" / "ab.parquet" + archive.parent.mkdir() + pd.DataFrame( + { + "pdb_id": ["1abc"], + "ligand_asym_id": ["B"], + "sdf": [SDF_FILE.read_bytes()], + } + ).to_parquet(archive, index=False) + monkeypatch.setattr( + scorer, + "resolve_ligand_sdf", + lambda *_args: pytest.fail("packed SDF should avoid raw-file resolution"), + ) + + scorer._preload_packed_ligand_sdfs(tmp_path, [ligand]) + molecule = scorer._get_ligand_mol(tmp_path, ligand) + + assert molecule is not None + assert molecule.GetNumConformers() == 1 + assert (ligand.pdb_id, ligand.asym_id) not in scorer._ligand_sdf_block_cache + + +def test_get_score_df_loads_entries_from_ingest_data_dir(tmp_path, monkeypatch) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + alignment_path = scorer.db_dir / "holo_foldseek" / "aln" / "1abc.parquet" + alignment_path.parent.mkdir(parents=True) + pd.DataFrame({"target_pdb_id": ["2def"]}).to_parquet(alignment_path, index=False) + calls: list[tuple[set[str], Path]] = [] + + def fake_load_entry_views(*, pdb_ids, data_dir): + calls.append((set(pdb_ids), data_dir)) + return {} + + monkeypatch.setattr(scoring_module, "load_entry_views", fake_load_entry_views) + monkeypatch.setattr( + scorer, + "map_alignment_df", + lambda *_args: pd.DataFrame({"mapped": [True]}), + ) + monkeypatch.setattr( + scorer, + "aggregate_scores", + lambda *_args, **_kwargs: pd.DataFrame(), + ) + + scorer.get_score_df(tmp_path, "1abc", "holo") + + assert calls == [({"1abc", "2def"}, tmp_path)] + + +def test_get_score_df_loads_mapped_targets_when_mapping_is_separate( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + mapped_path = scorer.db_dir / "holo_foldseek" / "mapped_aln" / "1abc.parquet" + mapped_path.parent.mkdir(parents=True) + pd.DataFrame( + { + "query_entry": ["1abc"] * 3, + "target_entry": ["2def", "3ghi", "2def"], + "query_chain_mapped": ["A"] * 3, + "target_chain_mapped": ["B"] * 3, + "source": ["foldseek"] * 3, + "qcov": [1.0] * 3, + } + ).set_index( + [ + "query_entry", + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ] + ).to_parquet(mapped_path, index=True) + calls: list[tuple[set[str], Path, bool]] = [] + + def fake_load_entry_views(*, pdb_ids, data_dir, include_interfaces): + calls.append((set(pdb_ids), data_dir, include_interfaces)) + return {pdb_id: object() for pdb_id in pdb_ids} + + monkeypatch.setattr(scoring_module, "load_entry_views", fake_load_entry_views) + monkeypatch.setattr( + scorer, + "aggregate_scores", + lambda *_args, **_kwargs: pd.DataFrame(), + ) + + scorer.get_score_df(tmp_path, "1abc", "holo", map_alignments=False) + + assert calls == [({"1abc", "2def", "3ghi"}, tmp_path, False)] + + +def test_get_score_df_records_and_reraises_aggregation_failure( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + + def fail(*_args, **_kwargs): + raise RuntimeError("broken aggregation") + + monkeypatch.setattr(scorer, "aggregate_scores", fail) + + with pytest.raises(RuntimeError, match="broken aggregation"): + scorer.get_score_df(tmp_path, "1abc", "holo", map_alignments=False) + + failure = ( + tmp_path / "scratch" / "scores" / "aggregate_scores_failures" / "holo_1abc.txt" + ) + assert failure.read_text() == ( + "RuntimeError('broken aggregation'): broken aggregation" + ) + + +def test_get_score_df_atomically_replaces_stale_cache_and_marks_empty_completion( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + output = scorer.db_dir / "search_db=holo" / "1abc.parquet" + output.parent.mkdir(parents=True) + pd.DataFrame({"legacy": [True]}).to_parquet(output, index=False) + calls = 0 + + def no_scores(*_args, **_kwargs): + nonlocal calls + calls += 1 + return None + + monkeypatch.setattr(scorer, "aggregate_scores", no_scores) + scratch = tmp_path / "node-scratch" + + assert ( + scorer.get_score_df( + tmp_path, + "1abc", + "holo", + overwrite=False, + map_alignments=False, + scratch_dir=scratch, + ) + == output + ) + assert pd.read_parquet(output).empty + assert set(scoring_module.pq.read_schema(output).names) == set( + PROTEIN_SIMILARITY_SCHEMA.names + ) + assert not list(scratch.glob("*.parquet")) + + scorer.get_score_df( + tmp_path, + "1abc", + "holo", + overwrite=False, + map_alignments=False, + scratch_dir=scratch, + ) + assert calls == 1 + + +def test_get_score_df_retains_and_tracks_requested_metrics( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + calls = 0 + + def scores(*_args, **_kwargs): + nonlocal calls + calls += 1 + rows = [] + for metric in ["pocket_fident", "protein_qcov_weighted_sum"]: + rows.append( + { + "query_system": "1abc__1__1.A__1.L", + "query_ligand_id": "1abc__1__1.L", + "target_system": "2def_A", + "target_ligand_id": None, + "protein_mapping": "1.A:0.A", + "mapping": "1.A:0.A", + "protein_mapper": "foldseek", + "source": "foldseek", + "metric": metric, + "similarity": 95, + } + ) + return pd.DataFrame(rows) + + monkeypatch.setattr(scorer, "aggregate_scores", scores) + output = scorer.get_score_df( + tmp_path, + "1abc", + "apo", + overwrite=False, + map_alignments=False, + score_metrics={"pocket_fident"}, + ) + assert pd.read_parquet(output)["metric"].astype(str).tolist() == ["pocket_fident"] + assert (pq.read_schema(output).metadata or {})[ + scoring_module.SCORE_METRICS_METADATA_KEY + ] == scoring_module.score_metrics_metadata({"pocket_fident"}) + + scorer.get_score_df( + tmp_path, + "1abc", + "apo", + overwrite=False, + map_alignments=False, + score_metrics={"pocket_fident"}, + ) + assert calls == 1 + + scorer.get_score_df( + tmp_path, + "1abc", + "apo", + overwrite=False, + map_alignments=False, + score_metrics={"protein_qcov_weighted_sum"}, + ) + assert calls == 2 + assert pd.read_parquet(output)["metric"].astype(str).tolist() == [ + "protein_qcov_weighted_sum" + ] + + +def test_get_score_df_defers_ligand_3d_and_writes_full_precision_candidates( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={"1abc": object()}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + calls = 0 + + def candidate_scores(*_args, **kwargs): + nonlocal calls + calls += 1 + assert kwargs["data_dir"] is None + assert kwargs["include_holo_protein_scores"] is False + kwargs["ligand_3d_candidates"].append( + { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 2 / 3, + } + ) + kwargs["ligand_pair_scores"].append( + { + "query_system": "1abc_system", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "pocket_qcov": 27, + "pocket_fident_qcov": 19, + "pli_qcov": 11, + } + ) + return None + + monkeypatch.setattr(scorer, "aggregate_scores", candidate_scores) + + output = scorer.get_score_df( + tmp_path, + "1abc", + "holo", + overwrite=False, + map_alignments=False, + defer_ligand_3d=True, + ) + candidates = ( + scorer.scores_dir + / "ligand_3d_candidates" + / "search_db=holo" + / "shard=ab" + / "1abc.parquet" + ) + + assert output.is_file() + assert pd.read_parquet(candidates)["pocket_qcov"].item() == pytest.approx(2 / 3) + ligand_pair_scores = pd.read_parquet( + scorer.scores_dir + / "ligand_pair_scores" + / "search_db=holo" + / "shard=ab" + / "1abc.parquet" + ) + assert ligand_pair_scores[ + ["pocket_qcov", "pocket_fident_qcov", "pli_qcov"] + ].to_dict("records") == [ + {"pocket_qcov": 27, "pocket_fident_qcov": 19, "pli_qcov": 11} + ] + assert (scoring_module.pq.read_schema(output).metadata or {}).get( + b"plinder.ligand_3d" + ) == b"deferred" + assert (scoring_module.pq.read_schema(output).metadata or {}).get( + scoring_module.HOLO_PROTEIN_SCORES_METADATA_KEY + ) == b"excluded" + scorer.get_score_df( + tmp_path, + "1abc", + "holo", + overwrite=False, + map_alignments=False, + defer_ligand_3d=True, + ) + assert calls == 1 + + scorer.minimum_thresholds["protein_lddt_weighted_sum"] = 0.2 + scorer.get_score_df( + tmp_path, + "1abc", + "holo", + overwrite=False, + map_alignments=False, + defer_ligand_3d=True, + ) + assert calls == 2 + + +def test_repair_score_df_targets_replaces_only_affected_target_rows( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from types import SimpleNamespace + + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + score_path = scorer.db_dir / "search_db=holo" / "1abc.parquet" + score_path.parent.mkdir(parents=True) + + def score_row(target_system: str, similarity: int) -> dict[str, object]: + return { + "query_system": "1abc__1__1.A__1.B", + "query_ligand_id": "1abc__1__1.B", + "target_system": target_system, + "target_ligand_id": f"{target_system.split('__', 1)[0]}__1__1.Y", + "protein_mapping": "1.A:1.X", + "mapping": None, + "protein_mapper": "foldseek", + "source": "foldseek", + "metric": "pocket_qcov", + "similarity": similarity, + } + + pd.DataFrame( + [ + score_row("2def__1__1.X__1.Y", 60), + score_row("3ghi__1__1.X__1.Y", 70), + { + **score_row("3ghi__1__1.X__1.Y", 90), + "metric": "protein_fident_weighted_sum", + }, + ] + ).to_parquet( + score_path, + index=False, + schema=PROTEIN_SIMILARITY_SCHEMA.with_metadata( + {b"plinder.ligand_3d": b"deferred"} + ), + ) + candidate_path = ( + scorer.scores_dir / "ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet" + ) + candidate_path.parent.mkdir(parents=True) + + def candidate_row(target_entry: str, target_system: str) -> dict[str, object]: + return { + "query_system": "1abc__1__1.A__1.B", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": target_system, + "target_ligand_id": f"{target_entry}__1__1.Y", + "target_entry": target_entry, + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 0.6, + } + + pd.DataFrame( + [ + candidate_row("2def", "2def__1__1.X__1.Y"), + candidate_row("3ghi", "3ghi__1__1.X__1.Y"), + ] + ).to_parquet( + candidate_path, + index=False, + schema=scoring_module.schemas.LIGAND_3D_CANDIDATE_SCHEMA, + ) + ligand_pair_score_path = ( + scorer.scores_dir / "ligand_pair_scores/search_db=holo/shard=ab/1abc.parquet" + ) + ligand_pair_score_path.parent.mkdir(parents=True) + + def ligand_pair_row(target_entry: str, target_system: str) -> dict[str, object]: + row = candidate_row(target_entry, target_system) + return { + key: value + for key, value in row.items() + if key not in {"protein_mapping", "protein_mapper", "pocket_qcov"} + } | { + "pocket_qcov": 60, + "pocket_fident_qcov": 50, + "pli_qcov": 40, + } + + pd.DataFrame( + [ + ligand_pair_row("2def", "2def__1__1.X__1.Y"), + ligand_pair_row("3ghi", "3ghi__1__1.X__1.Y"), + ] + ).to_parquet( + ligand_pair_score_path, + index=False, + schema=scoring_module.schemas.LIGAND_PAIR_SCORE_SCHEMA, + ) + entries = { + "1abc": SimpleNamespace(systems={"1abc__1__1.A__1.B": object()}), + "2def": SimpleNamespace(systems={"2def__2__1.X__1.Y": object()}), + } + monkeypatch.setattr( + scoring_module, + "load_entry_views", + lambda *, pdb_ids, data_dir: { + pdb_id: entries[pdb_id] for pdb_id in pdb_ids if pdb_id in entries + }, + ) + + def repaired_scores(*_args, **kwargs): + assert kwargs["target_system_ids"] == {"2def__2__1.X__1.Y"} + assert kwargs["source_to_aln_file"]["holo_foldseek"] == ( + tmp_path + / "alignment_cigars/search_db=holo/alignment_type=foldseek/shard=ab.parquet" + ) + kwargs["ligand_3d_candidates"].append( + candidate_row("2def", "2def__2__1.X__1.Y") + ) + kwargs["ligand_pair_scores"].append( + ligand_pair_row("2def", "2def__2__1.X__1.Y") + ) + return pd.DataFrame([score_row("2def__2__1.X__1.Y", 80)]) + + monkeypatch.setattr(scorer, "aggregate_scores", repaired_scores) + + scorer.repair_score_df_targets( + tmp_path, + "1abc", + affected_target_entries={"2def"}, + scratch_dir=tmp_path / "scratch", + ) + + repaired = pd.read_parquet(score_path) + assert set(repaired["target_system"]) == { + "2def__2__1.X__1.Y", + "3ghi__1__1.X__1.Y", + } + assert not repaired["metric"].str.startswith("protein_").any() + candidates = pd.read_parquet(candidate_path) + assert set(candidates["target_system"]) == { + "2def__2__1.X__1.Y", + "3ghi__1__1.X__1.Y", + } + assert set(pd.read_parquet(ligand_pair_score_path)["target_system"]) == { + "2def__2__1.X__1.Y", + "3ghi__1__1.X__1.Y", + } + assert scoring_module.SCORE_THRESHOLDS_METADATA_KEY not in ( + scoring_module.pq.read_schema(score_path).metadata or {} + ) + + +def test_repair_score_df_targets_can_create_bounded_query_outputs( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +) -> None: + from types import SimpleNamespace + + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "dbs" / "subdbs", + scores_dir=tmp_path / "scores", + ) + entries = { + "1abc": SimpleNamespace(systems={"1abc__1__1.A__1.B": object()}), + "2def": SimpleNamespace(systems={"2def__1__1.X__1.Y": object()}), + } + monkeypatch.setattr( + scoring_module, + "load_entry_views", + lambda *, pdb_ids, data_dir: { + pdb_id: entries[pdb_id] for pdb_id in pdb_ids if pdb_id in entries + }, + ) + score_row = { + "query_system": "1abc__1__1.A__1.B", + "query_ligand_id": "1abc__1__1.B", + "target_system": "2def__1__1.X__1.Y", + "target_ligand_id": "2def__1__1.Y", + "protein_mapping": "1.A:1.X", + "mapping": None, + "protein_mapper": "foldseek", + "source": "foldseek", + "metric": "pocket_qcov", + "similarity": 75, + } + candidate_row = { + "query_system": "1abc__1__1.A__1.B", + "query_ligand_id": "1abc__1__1.B", + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_system": "2def__1__1.X__1.Y", + "target_ligand_id": "2def__1__1.Y", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 0.75, + } + + def repaired_scores(*_args, **kwargs): + assert kwargs["query_system_ids"] == {"1abc__1__1.A__1.B"} + assert kwargs["query_ligand_ids"] == {"1abc__1__1.B"} + assert kwargs["target_system_ids"] == {"2def__1__1.X__1.Y"} + assert kwargs["target_ligand_ids"] == {"2def__1__1.Y"} + kwargs["ligand_3d_candidates"].append(candidate_row) + kwargs["ligand_pair_scores"].append( + { + key: value + for key, value in candidate_row.items() + if key not in {"protein_mapping", "protein_mapper", "pocket_qcov"} + } + | { + "pocket_qcov": 75, + "pocket_fident_qcov": 65, + "pli_qcov": 55, + } + ) + return pd.DataFrame([score_row]) + + monkeypatch.setattr(scorer, "aggregate_scores", repaired_scores) + output = scorer.repair_score_df_targets( + tmp_path, + "1abc", + affected_target_entries={"2def"}, + scratch_dir=tmp_path / "scratch", + allow_missing=True, + query_system_ids={"1abc__1__1.A__1.B"}, + query_ligand_ids={"1abc__1__1.B"}, + target_system_ids={"2def__1__1.X__1.Y"}, + target_ligand_ids={"2def__1__1.Y"}, + ) + + assert pd.read_parquet(output)["similarity"].tolist() == [75] + candidate_path = ( + tmp_path / "scores/ligand_3d_candidates/search_db=holo/shard=ab/1abc.parquet" + ) + assert pd.read_parquet(candidate_path)["pocket_qcov"].tolist() == [0.75] + ligand_pair_score_path = ( + tmp_path / "scores/ligand_pair_scores/search_db=holo/shard=ab/1abc.parquet" + ) + assert pd.read_parquet(ligand_pair_score_path)["pli_qcov"].tolist() == [55] + + +def test_map_alignment_files_replaces_stale_schema_without_force( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + raw_path = scorer.db_dir / "holo_foldseek" / "aln" / "1abc.parquet" + raw_path.parent.mkdir(parents=True) + pd.DataFrame({"target_pdb_id": ["2def"]}).to_parquet(raw_path, index=False) + mapped_path = scorer.db_dir / "holo_foldseek" / "mapped_aln" / "1abc.parquet" + mapped_path.parent.mkdir(parents=True) + pd.DataFrame({"qrnum": [[(0, 1)]]}).to_parquet(mapped_path, index=False) + calls = [] + + monkeypatch.setattr(scoring_module, "load_entry_views", lambda **_kwargs: {}) + monkeypatch.setattr( + scorer, + "map_alignment_df", + lambda *args: calls.append(args) or pd.DataFrame({"mapped": [True]}), + ) + + assert scorer.map_alignment_files( + tmp_path, + "1abc", + "holo", + overwrite=False, + scratch_dir=tmp_path / "scratch", + ) == [mapped_path] + assert len(calls) == 1 + assert pd.read_parquet(mapped_path)["mapped"].tolist() == [True] + + +def test_feature_map_score_handles_molecules_without_features() -> None: + helium = Chem.MolFromSmiles("[He]") + assert helium is not None + conformer = Chem.Conformer(helium.GetNumAtoms()) + conformer.SetAtomPosition(0, (0.0, 0.0, 0.0)) + helium.AddConformer(conformer) + + assert get_feature_map_score(helium, helium) == 0.0 + + +def test_cached_reference_pharmacophore_features_preserve_score() -> None: + reference = Chem.MolFromMolFile(str(SDF_FILE)) + mobile = Chem.MolFromMolFile(str(SDF_FILE)) + assert reference is not None + assert mobile is not None + conformer = mobile.GetConformer() + for atom_index in range(mobile.GetNumAtoms()): + position = conformer.GetAtomPosition(atom_index) + conformer.SetAtomPosition( + atom_index, + (-position.y + 0.7, position.x - 0.4, position.z + 0.2), + ) + + expected = get_feature_map_score(reference, mobile) + reference_features = scoring_module._pharmacophore_features(reference) + observed = get_feature_map_score( + reference, + mobile, + scoring_module.FeatMaps.FeatMapScoreMode.All, + reference_features, + None, + ) + + assert observed == pytest.approx(expected, abs=1e-12) + + +@pytest.mark.parametrize("sdf", [SDF_FILE, HEM_SDF_FILE]) +def test_aligned_cached_features_match_fresh_detection(sdf): + reference = scoring_module.prepare_ligand_for_3d_scoring( + scoring_module.load_sdf_molecule(sdf) + ) + original = Chem.Mol(reference) + aligned = Chem.Mol(original) + features = scoring_module._pharmacophore_features(original) + records = scoring_module._pharmacophore_records(features) + positions = aligned.GetConformer().GetPositions() + rotation = np.array([[0.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]]) + for index, position in enumerate(positions @ rotation + [1.2, -3.4, 5.6]): + aligned.GetConformer().SetAtomPosition(index, position) + transformed = scoring_module._aligned_pharmacophore_features(aligned, records) + fresh = scoring_module._pharmacophore_features(aligned) + assert [f.GetFamily() for f in transformed] == [f.GetFamily() for f in fresh] + assert np.array([list(f.GetPos()) for f in transformed]) == pytest.approx( + np.array([list(f.GetPos()) for f in fresh]), abs=1e-10 + ) + scoring_module.align_molecules(reference, aligned) + transformed = scoring_module._aligned_pharmacophore_features(aligned, records) + assert scoring_module.get_sucos_score( + reference, aligned, features_2=transformed + ) == pytest.approx(scoring_module.get_sucos_score(reference, aligned), abs=1e-10) + + +@pytest.mark.parametrize("smiles", ["CC(=O)O", "CS", "CC(=O)NO", "CC(C)C"]) +def test_cached_feature_weights_match_rdkit(smiles): + molecule = Chem.MolFromSmiles(smiles) + conformer = Chem.Conformer(molecule.GetNumAtoms()) + for index, position in enumerate( + np.random.default_rng(42).normal(size=(molecule.GetNumAtoms(), 3)) + ): + conformer.SetAtomPosition(index, position) + molecule.AddConformer(conformer) + fresh = scoring_module._pharmacophore_features(molecule) + observed = scoring_module._aligned_pharmacophore_features( + molecule, scoring_module._pharmacophore_records(fresh) + ) + assert [(f.GetFamily(), f.GetType()) for f in observed] == [ + (f.GetFamily(), f.GetType()) for f in fresh + ] + assert np.array([list(f.GetPos()) for f in observed]) == pytest.approx( + np.array([list(f.GetPos()) for f in fresh]), abs=1e-12 + ) + + +def test_packed_features_skip_chemical_detection(tmp_path, monkeypatch): + sdf = SDF_FILE.read_bytes() + records = scoring_module.ligand_pharmacophore_records(sdf, label="fixture") + archive_dir = tmp_path / "ligand_archives" + archive_dir.mkdir() + for pdb_id, asym_id in (("1abc", "B"), ("2def", "Y")): + table = pa.Table.from_pylist( + [ + { + "pdb_id": pdb_id, + "ligand_asym_id": asym_id, + "sdf": sdf, + "pharmacophore_features": records, + } + ], + schema=pa.schema( + [ + ("pdb_id", pa.string()), + ("ligand_asym_id", pa.string()), + ("sdf", pa.binary()), + ( + "pharmacophore_features", + scoring_module.PHARMACOPHORE_FEATURE_TYPE, + ), + ] + ), + ) + pq.write_table(table, archive_dir / f"{pdb_id[1:3]}.parquet") + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + pairs = pd.DataFrame( + [ + { + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + } + ] + ) + _, parameters = scoring_module._get_feature_scoring_context() + + class NoDetection: + def GetFeaturesForMol(self, molecule): + raise AssertionError("packed features must skip chemical detection") + + monkeypatch.setattr( + scoring_module, + "_get_feature_scoring_context", + lambda: (NoDetection(), parameters), + ) + result = scorer.score_canonical_ligand_pairs(tmp_path, pairs) + assert result.sucos_shape.iloc[0] == pytest.approx(1.0, abs=1e-8) + + +def test_align_molecules_passes_unmodified_mobile_to_shapealign(monkeypatch) -> None: + reference = Chem.MolFromMolFile(str(SDF_FILE)) + mobile = Chem.MolFromMolFile(str(SDF_FILE)) + assert reference is not None + assert mobile is not None + conformer = mobile.GetConformer() + for atom_index in range(mobile.GetNumAtoms()): + position = conformer.GetAtomPosition(atom_index) + conformer.SetAtomPosition( + atom_index, + (-position.y + 0.7, position.x - 0.4, position.z + 0.2), + ) + expected_positions = np.asarray(conformer.GetPositions()).copy() + observed_positions = None + + def observe_shapealign(_reference, observed_mobile, *_args): + nonlocal observed_positions + observed_positions = np.asarray( + observed_mobile.GetConformer().GetPositions() + ).copy() + return 0.8, 0.6 + + monkeypatch.setattr(scoring_module.rdShapeAlign, "AlignMol", observe_shapealign) + + assert scoring_module.align_molecules(reference, mobile) == (0.8, 0.6) + assert observed_positions is not None + assert np.array_equal(observed_positions, expected_positions) + + +def test_ligand_feature_detection_is_cached_per_canonical_ligand( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ligand_sdf_resolver=lambda _ligand: SDF_FILE, + ) + query = _ligand("1abc__1__1.B", "1.B", {"1.A": {10: 9}}, {}) + target = _ligand("2def__1__1.Y", "1.Y", {"1.X": {110: 109}}, {}) + original = scoring_module._pharmacophore_features + feature_calls = 0 + + def observed_features(molecule): + nonlocal feature_calls + feature_calls += 1 + return original(molecule) + + monkeypatch.setattr(scoring_module, "_pharmacophore_features", observed_features) + monkeypatch.setattr(scoring_module, "align_molecules", lambda *_args: (0.8, 0.6)) + monkeypatch.setattr(scoring_module, "get_sucos_score", lambda *_args: 0.7) + + scorer.get_ligand_pair_shape_scores(tmp_path, query, target, 0.5) + scorer.get_ligand_pair_shape_scores(tmp_path, target, query, 0.5) + + assert feature_calls == 2 + + +def test_canonical_ligand_pair_scoring_deduplicates_pairs( + tmp_path, monkeypatch +) -> None: + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ligand_sdf_resolver=lambda _ligand: SDF_FILE, + shape_score_threads=2, + ) + pairs = pd.DataFrame( + { + "query_entry": ["1abc", "1abc"], + "query_ligand_asym_id": ["B", "B"], + "target_entry": ["2def", "2def"], + "target_ligand_asym_id": ["Y", "Y"], + } + ) + align_calls = 0 + + def align_once(*_args): + nonlocal align_calls + align_calls += 1 + return 0.8, 0.6 + + monkeypatch.setattr(scoring_module, "align_molecules", align_once) + monkeypatch.setattr(scoring_module, "get_sucos_score", lambda *_args: 0.7) + + scores = scorer.score_canonical_ligand_pairs(tmp_path, pairs) + + assert align_calls == 1 + assert scores.to_dict("records") == [ + { + "query_entry": "1abc", + "query_ligand_asym_id": "B", + "target_entry": "2def", + "target_ligand_asym_id": "Y", + "shape": 0.8, + "color": 0.6, + "sucos_shape": 0.7, + } + ] + + +def test_shape_scoring_uses_custom_radius_and_preserves_hem_iron() -> None: + molecule = Chem.MolFromMolFile(str(HEM_SDF_FILE)) + assert molecule is not None + assert any(atom.GetAtomicNum() == 26 for atom in molecule.GetAtoms()) + + prepared = prepare_ligand_for_3d_scoring(molecule) + + assert prepared is not None + assert any(atom.GetAtomicNum() == 26 for atom in prepared.GetAtoms()) + shape, color = scoring_module.align_molecules( + Chem.Mol(prepared), Chem.Mol(prepared) + ) + assert shape == pytest.approx(1.0) + assert color == pytest.approx(1.0) + assert scoring_module.get_sucos_score(prepared, prepared) == pytest.approx(1.0) + + +def test_sdf_loaders_fall_back_to_unsanitized_bad_valence(tmp_path) -> None: + editable = Chem.RWMol() + nitrogen = editable.AddAtom(Chem.Atom(7)) + carbons = [editable.AddAtom(Chem.Atom(6)) for _ in range(4)] + for carbon in carbons: + editable.AddBond(nitrogen, carbon, Chem.BondType.SINGLE) + molecule = editable.GetMol() + molecule.UpdatePropertyCache(strict=False) + conformer = Chem.Conformer(molecule.GetNumAtoms()) + for index in range(molecule.GetNumAtoms()): + conformer.SetAtomPosition(index, (float(index), 0.0, 0.0)) + molecule.AddConformer(conformer) + block = Chem.MolToMolBlock(molecule) + sdf_file = tmp_path / "bad-valence.sdf" + sdf_file.write_text(block + "\n$$$$\n") + + assert Chem.MolFromMolBlock(block) is None + loaded_block = scoring_module.load_sdf_molecule_block( + (block + "\n$$$$\n").encode(), label="bad-valence" + ) + loaded_file = scoring_module.load_sdf_molecule(sdf_file) + + assert loaded_block is not None + assert loaded_file is not None + assert loaded_block.GetNumConformers() == 1 + assert loaded_file.GetNumConformers() == 1 + + +def test_ligand_3d_score_ability_uses_canonical_sdf_and_caches_by_path( + tmp_path, monkeypatch +) -> None: + valid_sdf = tmp_path / "raw_entries" / "ab" / "1abc" / "ligand_files" / "B.sdf" + valid_sdf.parent.mkdir(parents=True) + valid_sdf.write_bytes(SDF_FILE.read_bytes()) + calls: list[Path] = [] + original = scoring_module.is_ligand_shape_comparable + + def observed(sdf_file: Path) -> bool: + calls.append(sdf_file) + return original(sdf_file) + + monkeypatch.setattr(scoring_module, "is_ligand_shape_comparable", observed) + ligands = pd.DataFrame( + { + "pdb_id": ["1abc", "1abc", "1abc"], + "ligand_asym_id": ["B", "B", "C"], + "ligand_id": ["first", "second", "missing"], + } + ) + + annotated = annotate_ligand_3d_score_ability(ligands, data_dir=tmp_path) + + assert annotated["ligand_is_shape_comparable"].tolist() == [True, True, False] + assert calls == [valid_sdf, valid_sdf.with_name("C.sdf")] + + +def test_ligand_3d_score_ability_reuses_success_for_same_molecular_graph( + tmp_path, monkeypatch +) -> None: + first_sdf = tmp_path / "first.sdf" + second_sdf = tmp_path / "second.sdf" + first_sdf.write_bytes(SDF_FILE.read_bytes()) + second_sdf.write_bytes(SDF_FILE.read_bytes()) + scoring_module._LIGAND_SHAPE_COMPARABILITY_CACHE.clear() + align_calls = 0 + sucos_calls = 0 + original_align = scoring_module.align_molecules + original_sucos = scoring_module.get_sucos_score + + def observed_align(*args, **kwargs): + nonlocal align_calls + align_calls += 1 + return original_align(*args, **kwargs) + + def observed_sucos(*args, **kwargs): + nonlocal sucos_calls + sucos_calls += 1 + return original_sucos(*args, **kwargs) + + monkeypatch.setattr(scoring_module, "align_molecules", observed_align) + monkeypatch.setattr(scoring_module, "get_sucos_score", observed_sucos) + + try: + assert scoring_module.is_ligand_shape_comparable(first_sdf) + assert scoring_module.is_ligand_shape_comparable(second_sdf) + finally: + scoring_module._LIGAND_SHAPE_COMPARABILITY_CACHE.clear() + + assert align_calls == 1 + assert sucos_calls == 1 + + +def test_cofactor_similarity_uses_ccd_reference_fingerprints() -> None: + from rdkit import DataStructs + + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + + smiles = ["CCO", "c1ccccc1"] + unique_ligands = pd.DataFrame( + { + "ligand_smiles_id": [0, 1], + "ligand_rdkit_canonical_smiles": smiles, + "fingerprint": [ + DataStructs.BitVectToBinaryText(mol2morgan_fp(value, nbits=1024)) + for value in smiles + ], + } + ) + + annotated = annotate_cofactor_similarity( + unique_ligands, + cofactor_smiles={"COF": "CCO"}, + threshold=90, + ).set_index("ligand_smiles_id") + + assert annotated.loc[0, "ligand_max_cofactor_similarity"] == 100 + assert annotated.loc[0, "ligand_most_similar_cofactor"] == "COF" + assert bool(annotated.loc[0, "ligand_is_cofactor_like"]) + assert not bool(annotated.loc[1, "ligand_is_cofactor_like"]) + + +def test_ligand_scores_use_bulk_tanimoto_for_unique_smiles( + tmp_path, monkeypatch +) -> None: + from rdkit import DataStructs + + from plinder.core.structure.smallmols_similarity import mol2morgan_fp + + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + smiles = ["CCO", "CCN", "c1ccccc1"] + fingerprint_table = pd.DataFrame( + { + "ligand_smiles_id": [0, 1, 2], + "ligand_rdkit_canonical_smiles": smiles, + "fingerprint": [ + DataStructs.BitVectToBinaryText(mol2morgan_fp(value, nbits=1024)) + for value in smiles + ], + } + ) + write_ecfp4_fingerprint_table( + fingerprint_table, + fingerprint_dir / "ligands_per_smiles.parquet", + ) + calls = 0 + original_bulk = scoring_module.DataStructs.BulkTanimotoSimilarity + + def observed_bulk(*args, **kwargs): + nonlocal calls + calls += 1 + return original_bulk(*args, **kwargs) + + monkeypatch.setattr( + scoring_module.DataStructs, + "BulkTanimotoSimilarity", + observed_bulk, + ) + output_path = tmp_path / "scores.parquet" + + ligand_scores( + ligand_ids=[0, 1, 2], + data_dir=tmp_path, + output_path=output_path, + minimum_similarity=30, + ) + scores = pd.read_parquet(output_path) + + assert calls == 3 + assert set( + scores.loc[ + scores["query_ligand_id"] == scores["target_ligand_id"], + "query_ligand_id", + ] + ) == {0, 1, 2} + assert not ( + (scores["query_ligand_id"] == 0) & (scores["target_ligand_id"] == 2) + ).any() + assert scores.columns.tolist() == [ + "query_ligand_id", + "target_ligand_id", + "tanimoto_similarity_ecfp4_1024", + ] + assert ( + scoring_module.pq.read_schema(output_path).metadata + == scoring_module.ECFP4_PARQUET_METADATA + ) + + +def test_mhfp6_scores_use_minhash_jaccard_on_shared_node_universe(tmp_path) -> None: + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + # SMILES 0 and 3 are identical, so their MinHash Jaccard must be exactly 1.0; + # the alkane/benzene pair must fall below the 30% threshold and be dropped. + smiles = ["CCO", "CCN", "c1ccccc1", "CCO"] + unique_ligands = pd.DataFrame( + { + "ligand_smiles_id": np.arange(len(smiles), dtype=np.int32), + "ligand_rdkit_canonical_smiles": smiles, + } + ) + scoring_module.write_mhfp6_fingerprints(unique_ligands, fingerprint_dir) + + mhfp6_path = fingerprint_dir / scoring_module.MHFP6_FINGERPRINT_FILE + assert mhfp6_path.is_file() + # the fingerprint table carries the MHFP6 provenance keys (alongside pandas + # metadata), matching how the scorer validates it + fingerprint_metadata = scoring_module.pq.read_schema(mhfp6_path).metadata + assert all( + fingerprint_metadata.get(key) == value + for key, value in scoring_module.MHFP6_PARQUET_METADATA.items() + ) + + output_path = tmp_path / "mhfp6_scores.parquet" + scoring_module.mhfp6_ligand_scores( + ligand_ids=[0, 1, 2, 3], + data_dir=tmp_path, + output_path=output_path, + minimum_similarity=30, + ) + scores = pd.read_parquet(output_path) + + assert scores.columns.tolist() == [ + "query_ligand_id", + "target_ligand_id", + scoring_module.MHFP6_METRIC, + ] + # every node is self-identical, and the two identical SMILES match at 100% + self_edges = scores[scores["query_ligand_id"] == scores["target_ligand_id"]] + assert set(self_edges["query_ligand_id"]) == {0, 1, 2, 3} + assert (self_edges[scoring_module.MHFP6_METRIC] == 100.0).all() + identical = scores[ + (scores["query_ligand_id"] == 0) & (scores["target_ligand_id"] == 3) + ][scoring_module.MHFP6_METRIC] + assert identical.tolist() == [100.0] + # dissimilar ethanol/benzene pair is filtered by the minimum-similarity gate + assert not ( + (scores["query_ligand_id"] == 0) & (scores["target_ligand_id"] == 2) + ).any() + assert ( + scoring_module.pq.read_schema(output_path).metadata + == scoring_module.MHFP6_PARQUET_METADATA + ) + + +def test_mhfp6_scores_reject_non_mhfp6_fingerprint_metadata(tmp_path) -> None: + # A stale/mislabelled fingerprint table must fail loudly rather than silently + # score the wrong fingerprint. + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + table = pd.DataFrame( + { + "ligand_smiles_id": np.array([0], dtype=np.int32), + "ligand_rdkit_canonical_smiles": ["CCO"], + "mhfp6": [b"\x00" * 4], + } + ) + scoring_module.pq.write_table( + scoring_module.pa.Table.from_pandas(table, preserve_index=False), + fingerprint_dir / scoring_module.MHFP6_FINGERPRINT_FILE, + ) + with pytest.raises(ValueError, match="MHFP6"): + scoring_module.mhfp6_ligand_scores( + ligand_ids=[0], + data_dir=tmp_path, + output_path=tmp_path / "out.parquet", + ) + + +def test_ligand_similarity_annotations_exclude_fingerprint_bytes() -> None: + unique_ligands = pd.DataFrame( + { + "ligand_smiles_id": [0, 1, 2], + "ligand_rdkit_canonical_smiles": ["CCO", "CCN", "c1ccccc1"], + "fingerprint": [b"", b"", b""], + "ligand_is_cofactor_like": [True, False, False], + } + ) + + annotations = build_ligand_similarity_annotations( + unique_ligands=unique_ligands, + ) + + assert annotations.columns.tolist() == [ + "ligand_smiles_id", + "ligand_rdkit_canonical_smiles", + "ligand_is_cofactor_like", + ] + assert annotations["ligand_smiles_id"].tolist() == [0, 1, 2] + + +def test_annotate_ligand_similarity_requires_complete_mhfp6_shards(tmp_path): + from plinder.core.utils.schemas import TANIMOTO_SCORE_SCHEMA + + fingerprint_dir = tmp_path / "fingerprints" + fingerprint_dir.mkdir() + smiles = ["CCO", "CCN", "c1ccccc1"] + unique_ligands = pd.DataFrame( + { + "ligand_smiles_id": np.arange(len(smiles), dtype=np.int32), + "ligand_rdkit_canonical_smiles": smiles, + "fingerprint": [b"", b"", b""], + "ligand_is_cofactor_like": [False, False, False], + } + ) + unique_ligands.to_parquet( + fingerprint_dir / "ligands_per_smiles.parquet", index=False + ) + ecfp4_dir = tmp_path / "ligand_scores" + ecfp4_dir.mkdir() + pq.write_table( + pa.Table.from_pylist( + [ + { + "query_ligand_id": node, + "target_ligand_id": node, + "tanimoto_similarity_ecfp4_1024": 100.0, + } + for node in range(len(smiles)) + ], + schema=TANIMOTO_SCORE_SCHEMA, + ), + ecfp4_dir / "part.parquet", + ) + + # MHFP6 scoring is opt-in: no shards at all is acceptable. + annotate_ligand_similarity(data_dir=tmp_path) + + scoring_module.write_mhfp6_fingerprints( + unique_ligands[["ligand_smiles_id", "ligand_rdkit_canonical_smiles"]], + fingerprint_dir, + ) + mhfp6_dir = tmp_path / scoring_module.MHFP6_SCORES_DIR + mhfp6_dir.mkdir() + scoring_module.mhfp6_ligand_scores( + ligand_ids=[0], + data_dir=tmp_path, + output_path=mhfp6_dir / "part.parquet", + ) + with pytest.raises( + ValueError, match="MHFP6 score shards do not cover the fingerprint set" + ): + annotate_ligand_similarity(data_dir=tmp_path) + + scoring_module.mhfp6_ligand_scores( + ligand_ids=[0, 1, 2], + data_dir=tmp_path, + output_path=mhfp6_dir / "part.parquet", + ) + annotation_path = annotate_ligand_similarity(data_dir=tmp_path) + + assert pd.read_parquet(annotation_path)["ligand_smiles_id"].tolist() == [0, 1, 2] + assert ( + json.loads((ecfp4_dir / scoring_module.LIGAND_SCORE_MANIFEST).read_text())[ + "fingerprint_column" + ] + == "fingerprint" + ) + assert ( + json.loads((mhfp6_dir / scoring_module.LIGAND_SCORE_MANIFEST).read_text())[ + "fingerprint_column" + ] + == "mhfp6" + ) + + +def test_ligand_similarity_pipeline_does_not_write_per_system_mapping( + tmp_path, monkeypatch +) -> None: + index_dir = tmp_path / "index" + index_dir.mkdir() + pd.DataFrame( + { + "entry_pdb_id": ["1aaa", "2bbb", "3ccc"], + "system_id": ["1aaa_system", "2bbb_system", "3ccc_system"], + "system_type": ["holo", "holo", "holo"], + "ligand_is_proper": [True, True, True], + "ligand_smiles": ["CCO", "CCO", "c1ccccc1"], + "ligand_unique_ccd_code": ["LIG", "LIG", "BEN"], + "ligand_id": ["1aaa__1__1.L", "2bbb__1__1.L", "3ccc__1__1.L"], + "ligand_asym_id": ["L", "L", "L"], + } + ).to_parquet(index_dir / "annotation_table.parquet", index=False) + from plinder.data.annotations import ligand_utils + + # A cofactor's reference SMILES now comes from the CCD via _get_ccd_smiles + # (the components.parquet lookup was retired); parse_cofactors only supplies + # the code set. Stub both so COF resolves to ethanol, matching the "CCO" + # ligand and exercising the exact-structure cofactor-like flag. + monkeypatch.setattr(ligand_utils, "parse_cofactors", lambda _data_dir: {"COF"}) + monkeypatch.setattr( + ligand_utils, + "_get_ccd_smiles", + lambda code: "CCO" if code == "COF" else None, + ) + compute_ligand_fingerprints(data_dir=tmp_path) + + unique_ligands = pd.read_parquet( + tmp_path / "fingerprints" / "ligands_per_smiles.parquet" + ) + assert len(unique_ligands) == 2 + assert not (tmp_path / "fingerprints" / "ligands_per_system.parquet").exists() + + score_dir = tmp_path / "ligand_scores" + score_dir.mkdir() + retained_score = score_dir / "retained.parquet" + retained_score.write_bytes(b"unchanged fingerprint score basis") + stale_annotations = ( + tmp_path / "fingerprints" / "ligand_similarity_annotations.parquet" + ) + stale_annotations.write_bytes(b"stale") + compute_ligand_fingerprints(data_dir=tmp_path) + assert retained_score.is_file() + assert not stale_annotations.exists() + retained_score.unlink() + + ligand_scores( + ligand_ids=[int(unique_ligands["ligand_smiles_id"].iloc[0])], + data_dir=tmp_path, + output_path=score_dir / "part.parquet", + ) + with pytest.raises( + ValueError, + match="BulkTanimoto score shards do not cover the fingerprint set", + ): + annotate_ligand_similarity(data_dir=tmp_path) + + (score_dir / "part.parquet").unlink() + ligand_scores( + ligand_ids=unique_ligands["ligand_smiles_id"].tolist(), + data_dir=tmp_path, + output_path=score_dir / "part.parquet", + ) + annotation_path = annotate_ligand_similarity(data_dir=tmp_path) + annotations = pd.read_parquet(annotation_path).set_index( + "ligand_rdkit_canonical_smiles" + ) + + assert bool(annotations.loc["CCO", "ligand_is_cofactor_like"]) + assert annotations.loc["CCO", "ligand_smiles_id"] == 0 + assert annotations.loc["c1ccccc1", "ligand_smiles_id"] == 1 + assert not any("cluster" in column for column in annotations.columns) + + index = pd.read_parquet(index_dir / "annotation_table.parquet") + index.loc[index.index[-1], "ligand_smiles"] = "CCN" + index.to_parquet(index_dir / "annotation_table.parquet", index=False) + compute_ligand_fingerprints(data_dir=tmp_path, retain_score_shards=True) + updated_ids = pd.read_parquet( + tmp_path / "fingerprints/ligands_per_smiles.parquet" + ).set_index("ligand_rdkit_canonical_smiles")["ligand_smiles_id"] + assert updated_ids.to_dict() == {"CCN": 0, "CCO": 1} + assert (score_dir / "part.parquet").is_file() + + index.loc[index.index[-1], "ligand_smiles"] = "CCC" + index.to_parquet(index_dir / "annotation_table.parquet", index=False) + compute_ligand_fingerprints(data_dir=tmp_path) + assert not list(score_dir.glob("*.parquet")) + + +def _system(pdb_id: str, ligands: list[LigandView]) -> SystemView: + protein_chains = sorted( + {chain for ligand in ligands for chain in ligand.protein_chains_asym_id} + ) + return SystemView( + id=f"{pdb_id}_system", + pdb_id=pdb_id, + system_type="holo", + protein_chains_asym_id=protein_chains, + proper_num_pocket_residues=0, + proper_num_interactions=0, + proper_num_unique_interactions=0, + ligands={ligand.instance_chain: ligand for ligand in ligands}, + ) + + +def _entry(pdb_id: str, system: SystemView) -> EntryView: + asym_ids = [chain.split(".", 1)[1] for chain in system.protein_chains_asym_id] + return EntryView( + pdb_id=pdb_id, + chains={ + asym_id: ChainView(asym_id=asym_id, auth_id=asym_id, length=100) + for asym_id in asym_ids + }, + systems={system.id: system}, + author_to_asym={asym_id: asym_id for asym_id in asym_ids}, + ) + + +def test_scorer_limits_query_systems_by_protein_and_proper_ligand_chains( + tmp_path, +) -> None: + ligands = [ + _ligand( + f"1abc__1__1.{chr(ord('C') + index)}", + f"1.{chr(ord('C') + index)}", + {"1.A": {10 + index: 9 + index}}, + {}, + ) + for index in range(6) + ] + five_ligands = _system("1abc", ligands[:5]) + six_ligands = _system("1abc", ligands) + six_ligands_one_improper = _system( + "1abc", [*ligands[:5], replace(ligands[5], is_proper=False)] + ) + no_proper_ligands = _system("1abc", [replace(ligands[0], is_proper=False)]) + six_proteins = replace( + five_ligands, + protein_chains_asym_id=[f"1.{chain}" for chain in "ABCDEF"], + ) + no_proteins = replace(five_ligands, protein_chains_asym_id=[]) + scorer = Scorer( + entries={}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + max_query_protein_chains=5, + max_query_proper_ligand_chains=5, + ) + + assert scorer.system_is_query_scoreable(five_ligands) + assert not scorer.system_is_query_scoreable(six_ligands) + assert scorer.system_is_query_scoreable(six_ligands_one_improper) + assert not scorer.system_is_query_scoreable(no_proper_ligands) + assert not scorer.system_is_query_scoreable(six_proteins) + assert not scorer.system_is_query_scoreable(no_proteins) + assert scorer.system_is_target_scoreable(six_ligands) + assert scorer.system_is_target_scoreable(six_proteins) + assert not scorer.system_is_target_scoreable(no_proteins) + + +def test_holo_scores_are_emitted_per_ligand_pair(tmp_path, monkeypatch) -> None: + query_ligands = [ + _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}), + _ligand("1abc__1__1.D", "1.D", {"1.B": {20: 19}}, {}), + ] + target_ligands = [ + _ligand("2def__1__1.Z", "1.Z", {"1.X": {110: 109}}, {}), + _ligand("2def__1__1.W", "1.W", {"1.Y": {120: 119}}, {}), + ] + query_system = _system("1abc", query_ligands) + target_system = _system("2def", target_ligands) + scorer = Scorer( + entries={ + "1abc": _entry("1abc", query_system), + "2def": _entry("2def", target_system), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + alignments = pd.DataFrame( + { + "query_selected_residue_numbers": [[10], [20]], + "target_selected_residue_numbers": [[110], [120]], + }, + index=pd.MultiIndex.from_tuples( + [ + ("2def", "A", "X", "foldseek"), + ("2def", "B", "Y", "foldseek"), + ], + names=[ + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + protein_calls: list[tuple[tuple[str, ...], tuple[str, ...], int]] = [] + pocket_qcov_value = 1.0 + + def protein_scores( + _alignments: pd.DataFrame, + _query_system: SystemView, + target_protein_chains: list[str], + query_length: int, + query_protein_chains: list[str] | None = None, + ) -> tuple[dict, dict, dict, str]: + assert query_protein_chains is not None + pair = (query_protein_chains[0], target_protein_chains[0]) + protein_calls.append( + ( + tuple(query_protein_chains), + tuple(target_protein_chains), + query_length, + ) + ) + return ( + {"protein_qcov_foldseek_weighted_sum": [pair]}, + {"protein_qcov_foldseek_weighted_sum": 0.75}, + {pair: pd.DataFrame()}, + "protein_qcov_foldseek", + ) + + def pocket_scores( + _alns: dict, + query_ligand: LigandView, + target_ligand: LigandView, + ) -> tuple[dict[str, float], dict[str, float], dict]: + qcov = pocket_qcov_value * float( + query_ligand.id == query_ligands[0].id + and target_ligand.id == target_ligands[0].id + ) + mapping = [ + ( + query_ligand.protein_chains_asym_id[0], + target_ligand.protein_chains_asym_id[0], + ) + ] + return ( + { + "pocket_qcov_foldseek": qcov, + "pocket_fident_qcov_foldseek": 0.19 * qcov, + }, + {"pli_qcov_foldseek": 0.11 * qcov}, + {"pocket_qcov_foldseek": mapping}, + ) + + shape_calls: list[tuple[str, str, float]] = [] + + def shape_scores( + _data_dir: Path, + query_ligand: LigandView, + target_ligand: LigandView, + pocket_qcov: float, + ) -> dict[str, float]: + shape_calls.append((query_ligand.id, target_ligand.id, pocket_qcov)) + return { + "shape": 0.8, + "color": 0.7, + "sucos_shape": 0.6, + "sucos_shape_pocket_qcov": 0.6 * pocket_qcov, + } + + monkeypatch.setattr(scorer, "get_protein_scores", protein_scores) + monkeypatch.setattr(scorer, "get_ligand_pair_pocket_pli_scores", pocket_scores) + monkeypatch.setattr(scorer, "get_ligand_pair_shape_scores", shape_scores) + + scores = list( + scorer.get_scores_holo( + query_system, + alignments, + data_dir=tmp_path, + include_protein_scores=True, + ) + ) + + assert { + (score["query_ligand_id"], score["target_ligand_id"]) for score in scores + } == {(query.id, target.id) for query in query_ligands for target in target_ligands} + assert len(protein_calls) == 4 + assert { + (query_chains, target_chains) + for query_chains, target_chains, _ in protein_calls + } == { + (("1.A",), ("1.X",)), + (("1.A",), ("1.Y",)), + (("1.B",), ("1.X",)), + (("1.B",), ("1.Y",)), + } + assert all(query_length == 100 for _, _, query_length in protein_calls) + assert shape_calls == [(query_ligands[0].id, target_ligands[0].id, 1.0)] + shape_row = next(score for score in scores if "shape" in score) + assert shape_row["sucos_shape_pocket_qcov"] == pytest.approx(0.6) + + ligand_scores = list( + scorer.get_scores_holo( + query_system, + alignments, + include_protein_scores=False, + ) + ) + assert { + (score["query_ligand_id"], score["target_ligand_id"]) for score in ligand_scores + } == {(query.id, target.id) for query in query_ligands for target in target_ligands} + assert all("protein_qcov_weighted_sum" not in score for score in ligand_scores) + assert any("pocket_qcov" in score for score in ligand_scores) + assert len(protein_calls) == 4 + + candidates = [] + ligand_pair_scores = [] + protein_only_scores = list( + scorer.get_scores_holo( + query_system, + alignments, + ligand_3d_candidates=candidates, + ligand_pair_scores=ligand_pair_scores, + ) + ) + + assert len(shape_calls) == 1 + assert all("shape" not in score for score in protein_only_scores) + assert candidates == [ + { + "query_system": query_system.id, + "query_ligand_id": query_ligands[0].id, + "query_entry": "1abc", + "query_ligand_asym_id": "C", + "target_system": target_system.id, + "target_ligand_id": target_ligands[0].id, + "target_entry": "2def", + "target_ligand_asym_id": "Z", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "pocket_qcov": 1.0, + } + ] + assert ligand_pair_scores == [ + { + "query_system": query_system.id, + "query_ligand_id": query_ligands[0].id, + "query_entry": "1abc", + "query_ligand_asym_id": "C", + "target_system": target_system.id, + "target_ligand_id": target_ligands[0].id, + "target_entry": "2def", + "target_ligand_asym_id": "Z", + "pocket_qcov": 100, + "pocket_fident_qcov": 19, + "pli_qcov": 11, + } + ] + + pocket_qcov_value = 0.004 + tiny_ligand_pair_scores = [] + list( + scorer.get_scores_holo( + query_system, + alignments, + ligand_pair_scores=tiny_ligand_pair_scores, + ) + ) + assert len(tiny_ligand_pair_scores) == 1 + assert tiny_ligand_pair_scores[0]["pocket_qcov"] == 0 + assert tiny_ligand_pair_scores[0]["pocket_fident_qcov"] == 0 + assert tiny_ligand_pair_scores[0]["pli_qcov"] == 0 + + +def test_holo_reuses_pocket_identity_for_nonoverlapping_ligands( + tmp_path, monkeypatch +) -> None: + query_ligand = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}) + target_ligands = [ + _ligand( + f"2def__1__1.{chain}", + f"1.{chain}", + {"1.X": {number: number - 1}}, + {}, + ) + for chain, number in zip("ZWV", (110, 120, 130), strict=True) + ] + query_system = _system("1abc", [query_ligand]) + target_system = _system("2def", target_ligands) + scorer = Scorer( + entries={ + "1abc": _entry("1abc", query_system), + "2def": _entry("2def", target_system), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + alignments = pd.DataFrame( + [ + { + "query_selected_residue_numbers": [10], + "target_selected_residue_numbers": [110], + "selected_residue_identity_bits": b"\x01", + "lddt_qcov": 1.0, + "qcov": 1.0, + "fident": 1.0, + } + ], + index=pd.MultiIndex.from_tuples( + [("2def", "A", "X", "foldseek")], + names=[ + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + original = scorer.get_ligand_pair_pocket_pli_scores + calls: list[str] = [] + + def counted(alns, query, target): + calls.append(target.id) + return original(alns, query, target) + + monkeypatch.setattr(scorer, "get_ligand_pair_pocket_pli_scores", counted) + scores = list(scorer.get_scores_holo(query_system, alignments)) + + assert len(scores) == 3 + assert calls == [target_ligands[0].id, target_ligands[1].id] + assert all(score["pocket_fident"] == pytest.approx(1.0) for score in scores) + assert scores[0]["pocket_qcov"] == pytest.approx(1.0) + assert all("pocket_qcov" not in score for score in scores[1:]) + target_alignments = alignments.loc["2def"] + assert original(target_alignments, query_ligand, target_ligands[1]) == original( + target_alignments, query_ligand, target_ligands[2] + ) + + +def test_aligned_pocket_pairs_considers_both_search_backends() -> None: + query = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}) + targets = [ + _ligand(f"2def__1__{chain}.Z", f"{chain}.Z", {f"{chain}.X": {number: 0}}, {}) + for chain, number in (("1", 110), ("2", 120), ("3", 130)) + ] + alignments = pd.DataFrame( + { + "query_selected_residue_numbers": [[10], [10]], + "target_selected_residue_numbers": [[110], [120]], + }, + index=pd.MultiIndex.from_tuples( + [("A", "X", "foldseek"), ("A", "X", "mmseqs")], + names=["query_chain_mapped", "target_chain_mapped", "source"], + ), + ) + + assert Scorer._aligned_pocket_pairs(alignments, [query], targets) == { + (query.id, targets[0].id), + (query.id, targets[1].id), + } + + +def test_holo_reuses_aligned_pocket_scan_across_assembly_copies( + tmp_path, monkeypatch +) -> None: + first = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}, "49.A": {20: 19}}, {}) + second = _ligand("1abc__1__2.C", "2.C", {"10.A": {20: 19}, "2.A": {10: 9}}, {}) + target = _ligand("2def__1__1.Z", "1.Z", {"1.X": {110: 109, 120: 119}}, {}) + repeated_target = _ligand("2def__1__2.Z", "2.Z", {"2.X": {110: 109, 120: 119}}, {}) + first_system = _system("1abc", [first]) + second_system = replace(_system("1abc", [second]), id="1abc_system_2") + query_entry = _entry("1abc", first_system) + query_entry.systems[second_system.id] = second_system + target_entry = _entry("2def", _system("2def", [target])) + target_entry.systems["2def_system_2"] = replace( + _system("2def", [repeated_target]), id="2def_system_2" + ) + scorer = Scorer( + entries={ + "1abc": query_entry, + "2def": target_entry, + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + assert scorer._pocket_pattern(first) == scorer._pocket_pattern(second) + assert scorer._pocket_pattern(first) != scorer._pocket_pattern( + replace( + second, + id="1abc__1__3.C", + interactions_counter={"2.A": {10: Counter({"hbond": 1})}}, + ) + ) + alignments = pd.DataFrame( + { + "query_selected_residue_numbers": [[10, 20]], + "target_selected_residue_numbers": [[110, 120]], + "selected_residue_identity_bits": [b"\x01"], + "lddt_qcov": [1.0], + "qcov": [1.0], + "fident": [1.0], + }, + index=pd.MultiIndex.from_tuples( + [("2def", "A", "X", "foldseek")], + names=[ + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + original = scorer._aligned_pocket_pairs + calls = 0 + original_pair_score = scorer.get_ligand_pair_pocket_pli_scores + pair_calls = 0 + + def counted(*args): + nonlocal calls + calls += 1 + return original(*args) + + def counted_pair_score(*args): + nonlocal pair_calls + pair_calls += 1 + return original_pair_score(*args) + + monkeypatch.setattr(scorer, "_aligned_pocket_pairs", counted) + monkeypatch.setattr(scorer, "get_ligand_pair_pocket_pli_scores", counted_pair_score) + scores = scorer.aggregate_scores( + "1abc", query_entry_alignments=alignments, search_db="holo" + ) + + assert scores is not None + assert set(scores.query_ligand_id) == {first.id, second.id} + assert set(scores.target_ligand_id) == {target.id, repeated_target.id} + assert calls == 1 + assert pair_calls == 1 + uncached = [ + scorer.aggregate_scores( + "1abc", + query_entry_alignments=alignments, + query_system_ids={system_id}, + search_db="holo", + ) + for system_id in (first_system.id, second_system.id) + ] + assert all(frame is not None for frame in uncached) + expected = pd.concat(uncached, ignore_index=True) + columns = [ + column + for column in ( + "query_ligand_id", + "target_ligand_id", + "metric", + "similarity", + "mapping", + "protein_mapping", + ) + if column in scores.columns + ] + pd.testing.assert_frame_equal( + scores[columns].sort_values(columns).reset_index(drop=True), + expected[columns].sort_values(columns).reset_index(drop=True), + ) + + +def test_holo_scans_target_alignments_once_for_distinct_query_pockets( + tmp_path, monkeypatch +) -> None: + first = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}) + second = _ligand("1abc__1__1.D", "1.D", {"1.A": {20: 19}}, {}) + targets = [ + _ligand("2def__1__1.Z", "1.Z", {"1.X": {110: 109}}, {}), + _ligand("2def__1__1.W", "1.W", {"1.X": {120: 119}}, {}), + ] + first_system = _system("1abc", [first]) + second_system = replace(_system("1abc", [second]), id="1abc_system_2") + query_entry = _entry("1abc", first_system) + query_entry.systems[second_system.id] = second_system + scorer = Scorer( + entries={ + "1abc": query_entry, + "2def": _entry("2def", _system("2def", targets)), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + alignments = pd.DataFrame( + { + "query_selected_residue_numbers": [[10, 20]], + "target_selected_residue_numbers": [[110, 120]], + "selected_residue_identity_bits": [b"\x03"], + "lddt_qcov": [1.0], + "qcov": [1.0], + "fident": [1.0], + }, + index=pd.MultiIndex.from_tuples( + [("2def", "A", "X", "foldseek")], + names=[ + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + original = scorer._aligned_pocket_pairs + calls = 0 + + def counted(*args): + nonlocal calls + calls += 1 + return original(*args) + + monkeypatch.setattr(scorer, "_aligned_pocket_pairs", counted) + scores = scorer.aggregate_scores("1abc", query_entry_alignments=alignments) + + assert calls == 1 + assert scores is not None + assert set(scores.query_ligand_id) == {first.id, second.id} + assert set(scores.target_ligand_id) == {target.id for target in targets} + assert scores.loc[scores.metric.eq("pocket_qcov")].shape[0] == 2 + assert scores.loc[scores.metric.eq("pocket_fident")].shape[0] == 4 + separate = [ + scorer.aggregate_scores( + "1abc", + query_entry_alignments=alignments, + query_system_ids={system_id}, + ) + for system_id in (first_system.id, second_system.id) + ] + assert all(frame is not None for frame in separate) + expected = pd.concat(separate, ignore_index=True) + columns = [ + "query_ligand_id", + "target_ligand_id", + "metric", + "similarity", + "mapping", + "protein_mapping", + ] + pd.testing.assert_frame_equal( + scores[columns].sort_values(columns).reset_index(drop=True), + expected[columns].sort_values(columns).reset_index(drop=True), + ) + + +def test_holo_threaded_scoring_reuses_canonical_and_receptor_pairs( + tmp_path, monkeypatch +) -> None: + query_ligand = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}) + target_ligand = _ligand("2def__1__1.Z", "1.Z", {"1.X": {110: 109}}, {}) + repeated_target = replace( + target_ligand, + id="2def__2__2.Z", + system_id="2def_alt", + instance_chain="2.Z", + ) + query_system = _system("1abc", [query_ligand]) + target_system = _system("2def", [target_ligand]) + repeated_system = replace(_system("2def", [repeated_target]), id="2def_alt") + target_entry = _entry("2def", target_system) + target_entry.systems[repeated_system.id] = repeated_system + scorer = Scorer( + entries={ + "1abc": _entry("1abc", query_system), + "2def": target_entry, + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ligand_sdf_resolver=lambda _ligand: SDF_FILE, + shape_score_threads=2, + ) + alignments = pd.DataFrame( + index=pd.MultiIndex.from_tuples( + [("2def", "A", "X")], + names=["target_entry", "query_chain_mapped", "target_chain_mapped"], + ) + ) + protein_calls = 0 + shape_calls = 0 + + def protein_scores(*_args, **_kwargs) -> tuple[dict, dict, dict, str]: + nonlocal protein_calls + protein_calls += 1 + pair = ("1.A", "1.X") + return ( + {"protein_qcov_foldseek_weighted_sum": [pair]}, + {"protein_qcov_foldseek_weighted_sum": 0.75}, + {pair: pd.DataFrame()}, + "protein_qcov_foldseek", + ) + + def pocket_scores( + _alns: dict, _query: LigandView, target: LigandView + ) -> tuple[dict[str, float], dict[str, float], dict]: + return ( + {"pocket_qcov_foldseek": (0.5 if target.id == target_ligand.id else 0.25)}, + {}, + {}, + ) + + def align_once(*_args) -> tuple[float, float]: + nonlocal shape_calls + shape_calls += 1 + return 0.8, 0.6 + + monkeypatch.setattr(scorer, "get_protein_scores", protein_scores) + monkeypatch.setattr(scorer, "get_ligand_pair_pocket_pli_scores", pocket_scores) + monkeypatch.setattr(scoring_module, "align_molecules", align_once) + monkeypatch.setattr(scoring_module, "get_sucos_score", lambda *_args: 0.7) + + scores = list( + scorer.get_scores_holo( + query_system, + alignments, + data_dir=tmp_path, + include_protein_scores=True, + ) + ) + + assert len(scores) == 2 + assert protein_calls == 1 + assert shape_calls == 1 + assert sorted( + float(score["sucos_shape_pocket_qcov"]) for score in scores + ) == pytest.approx([0.175, 0.35]) + + +def test_holo_weighted_sum_retains_unmatched_query_receptor_length( + tmp_path, monkeypatch +) -> None: + query_ligand = _ligand( + "1abc__1__1.C", + "1.C", + {"1.A": {10: 9}, "1.B": {20: 19}}, + {}, + ) + target_ligand = _ligand("2def__1__1.Z", "1.Z", {"1.X": {110: 109}}, {}) + query_system = _system("1abc", [query_ligand]) + target_system = _system("2def", [target_ligand]) + scorer = Scorer( + entries={ + "1abc": _entry("1abc", query_system), + "2def": _entry("2def", target_system), + }, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + # Only query chain A has a target hit. Chain B must nevertheless remain + # in the 200-residue directed query denominator. + alignments = pd.DataFrame( + [ + { + "qcov": 0.5, + "fident": 0.5, + "seqsim": 0.5, + "fident_qcov": 0.25, + "seqsim_qcov": 0.25, + "lddt": 0.5, + "lddt_qcov": 0.5, + } + ], + index=pd.MultiIndex.from_tuples( + [("2def", "A", "X", "foldseek")], + names=[ + "target_entry", + "query_chain_mapped", + "target_chain_mapped", + "source", + ], + ), + ) + monkeypatch.setattr( + scorer, + "get_ligand_pair_pocket_pli_scores", + lambda *_args: ({}, {}, {}), + ) + + scores = list( + scorer.get_scores_holo( + query_system, + alignments, + include_protein_scores=True, + ) + ) + + assert len(scores) == 1 + assert scores[0]["protein_lddt_qcov_weighted_max"] == pytest.approx(0.5) + assert scores[0]["protein_lddt_qcov_weighted_sum"] == pytest.approx(0.25) + + +def test_apo_pred_scores_are_emitted_per_query_ligand(tmp_path, monkeypatch) -> None: + query_ligands = [ + _ligand( + "1abc__1__1.C", + "1.C", + {"1.A": {10: 9}, "1.B": {20: 19}}, + {}, + ), + _ligand("1abc__1__1.D", "1.D", {"1.B": {20: 19}}, {}), + ] + query_system = _system("1abc", query_ligands) + scorer = Scorer( + entries={"1abc": _entry("1abc", query_system)}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + ) + target_system = replace( + query_system, + id="model_a_system", + pdb_id="model_a", + protein_chains_asym_id=["0.X"], + ligands={}, + ) + scorer.entries["model_a"] = _entry("model_a", target_system) + alignments = pd.DataFrame( + index=pd.MultiIndex.from_tuples( + [("model_a", "A", "X"), ("model_b", "B", "Y")], + names=["target_entry", "query_chain_mapped", "target_chain_mapped"], + ) + ) + protein_calls: list[tuple[tuple[str, ...], int]] = [] + + def protein_scores( + _alignments: pd.DataFrame, + _query_system: SystemView, + target_protein_chains: list[str], + query_length: int, + query_protein_chains: list[str] | None = None, + ) -> tuple[dict, dict, dict, str]: + assert query_protein_chains is not None + protein_calls.append((tuple(query_protein_chains), query_length)) + pair = (query_protein_chains[0], target_protein_chains[0]) + return ( + {"protein_qcov_foldseek_weighted_sum": [pair]}, + {"protein_qcov_foldseek_weighted_sum": 0.75}, + {pair: pd.DataFrame()}, + "protein_qcov_foldseek", + ) + + monkeypatch.setattr(scorer, "get_protein_scores", protein_scores) + monkeypatch.setattr( + scorer, + "get_ligand_pocket_scores", + lambda _alns, _ligand: {"pocket_fident_foldseek": 0.5}, + ) + + scores = list(scorer.get_scores_apo_pred(query_system, alignments)) + + assert {score["query_ligand_id"] for score in scores} == { + ligand.id for ligand in query_ligands + } + assert {score["target_ligand_id"] for score in scores} == {None} + assert {score["target_system"] for score in scores} == { + "model_a_X", + "model_b_Y", + } + assert (("1.A", "1.B"), 200) in protein_calls + + +def test_aggregate_scores_keeps_ligand_ids_and_shape_metrics( + tmp_path, monkeypatch +) -> None: + ligand = _ligand("1abc__1__1.C", "1.C", {"1.A": {10: 9}}, {}) + system = _system("1abc", [ligand]) + scorer = Scorer( + entries={"1abc": _entry("1abc", system)}, + source_to_full_db_file={}, + db_dir=tmp_path / "db", + scores_dir=tmp_path / "scores", + minimum_threshold=0.3, + ) + monkeypatch.setattr( + scorer, + "load_alignments", + lambda **_kwargs: pd.DataFrame( + {"present": [True]}, index=pd.Index(["1abc"], name="query_entry") + ), + ) + monkeypatch.setattr( + scorer, + "get_scores", + lambda *_args, **_kwargs: iter( + [ + { + "query_system": system.id, + "query_ligand_id": ligand.id, + "target_system": "2def_system", + "target_ligand_id": "2def__1__1.Z", + "protein_mapping": "1.A:1.X", + "protein_mapper": "foldseek", + "protein_qcov_weighted_sum": 0.1, + "protein_qcov_weighted_sum_source": "foldseek", + "protein_qcov_weighted_sum_mapping": "1.A:1.X", + "shape": 0.3, + "color": 0.31, + "sucos_shape": 0.32, + "sucos_shape_pocket_qcov": 0.33, + } + ] + ), + ) + + scores = scorer.aggregate_scores("1abc", data_dir=tmp_path) + + assert scores is not None + assert set(scores["metric"]) >= { + "shape", + "color", + "sucos_shape", + "sucos_shape_pocket_qcov", + } + assert set(scores["query_ligand_id"]) == {ligand.id} + assert set(scores["target_ligand_id"]) == {"2def__1__1.Z"} + assert scores.loc[scores["metric"] == "shape", "similarity"].item() == 30 + assert scores.loc[scores["metric"] == "color", "similarity"].item() == 31 + assert scores.loc[scores["metric"] == "sucos_shape", "similarity"].item() == 32 + assert ( + scores.loc[scores["metric"] == "sucos_shape_pocket_qcov", "similarity"].item() + == 33 + ) + assert "protein_qcov_weighted_sum" not in set(scores["metric"]) + assert {"query_ligand_id", "target_ligand_id"}.issubset( + PROTEIN_SIMILARITY_SCHEMA.names + ) + output_file = tmp_path / "scores.parquet" + scores.to_parquet(output_file, index=False, schema=PROTEIN_SIMILARITY_SCHEMA) + written = pd.read_parquet(output_file) + assert set(written["query_ligand_id"]) == {ligand.id} diff --git a/tests/data/test_unresolved_atoms.py b/tests/data/test_unresolved_atoms.py new file mode 100644 index 000000000..ce062a57c --- /dev/null +++ b/tests/data/test_unresolved_atoms.py @@ -0,0 +1,134 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +from __future__ import annotations + +import pytest + +from plinder.core.structure.ccd_template import ( + ccd_heavy_atom_names, + unresolved_atoms_from_template, +) +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.cif_utils import read_mmcif_file +from plinder.data.annotations.protein_utils import UnobservedAtom, get_unobserved_atoms + +CIF_8PN3 = "xx/pdb_00008pn3/pdb_00008pn3_xyz-enrich.cif.gz" +CIF_6M92 = "xx/pdb_00006m92/pdb_00006m92_xyz-enrich.cif.gz" +CIF_19HC = "xx/pdb_000019hc/pdb_000019hc_xyz-enrich.cif.gz" +CIF_5LWX = "xx/pdb_00005lwx/pdb_00005lwx_xyz-enrich.cif.gz" +CIF_7GJ7 = "xx/pdb_00007gj7/pdb_00007gj7_xyz-enrich.cif.gz" +CIF_6LU7 = "xx/pdb_00006lu7/pdb_00006lu7_xyz-enrich.cif.gz" + + +def test_ccd_template_diff_ignores_leaving_atoms_and_unknown_components(): + heavy, leaving = ccd_heavy_atom_names("A2G") + assert ( + "O1" in leaving and "C8" in heavy and not any(n.startswith("H") for n in heavy) + ) + resolved = heavy - {"O1", "C8"} # glycosidic O1 leaves on linkage; C8 truly missing + + assert unresolved_atoms_from_template("A2G", resolved) == ["C8"] + assert unresolved_atoms_from_template("ALA", ["N", "CA", "C", "O", "CB"]) == [] + assert unresolved_atoms_from_template("ALA", ["N", "CA", "C", "O"]) == ["CB"] + assert unresolved_atoms_from_template("NOTACCDCODE", ["C1"]) is None + # a leaving atom departs only when the residue is linked through its anchor + nag_heavy, _ = ccd_heavy_atom_names("NAG") + assert unresolved_atoms_from_template("NAG", nag_heavy - {"O1"}, {"C1"}) == [] + assert unresolved_atoms_from_template("NAG", nag_heavy - {"O1"}, set()) == ["O1"] + + +def test_unobserved_atom_records_are_indexed_by_residue_and_chain(test_dir): + by_residue, by_chain = get_unobserved_atoms( + list(read_mmcif_file(test_dir / CIF_8PN3).values())[0] + ) + assert by_residue["C"][13] == ["CA", "C", "O", "CB"] + assert by_chain["C"] == [ + UnobservedAtom("ALA", "13", "13", name, False) + for name in ("CA", "C", "O", "CB") + ] + + _, by_chain = get_unobserved_atoms( + list(read_mmcif_file(test_dir / CIF_19HC).values())[0] + ) + assert by_chain["R"] == [ + UnobservedAtom("HEM", "302", ".", "CGD", True), + UnobservedAtom("HEM", "302", ".", "O2D", True), + ] + + +def test_pocket_residues_carry_unobserved_atoms(test_dir): + entry = Entry.from_cif_file(test_dir / CIF_6M92, include_interfaces=False) + + assert entry.chains["A"].residues[30].unresolved_atom_names == [ + "CG", + "CD", + "CE", + "NZ", + ] + assert entry.chains["A"].residues[31].unresolved_atom_names == [] + + +def test_ligand_unresolved_atoms_from_records_and_pocket_export(test_dir, monkeypatch): + monkeypatch.setattr("plinder.data.annotations.ligand_utils.BINDING_AFFINITY", {}) + entry = Entry.from_cif_file(test_dir / CIF_19HC, include_interfaces=False) + ligands = { + ligand.asym_id: ligand + for system in entry.systems.values() + for ligand in system.ligands + } + + heme = ligands["R"] + assert heme.ccd_code == "HEM" + assert heme.unresolved_atoms == ["302:HEM:R:.:CGD", "302:HEM:R:.:O2D"] + assert heme.num_unresolved_heavy_atoms == 2 + # same residue address as covalent links + assert "47:CYS:A:47:SG__301:HEM:F:.:CAB" in ligands["F"].covalent_linkages + complete = [ligand for ligand in ligands.values() if not ligand.unresolved_atoms] + assert complete and all(l.num_unresolved_heavy_atoms == 0 for l in complete) + + row = heme.format(entry.chains) + assert row["ligand_unresolved_atoms"] == heme.unresolved_atoms + assert row["ligand_pocket_unresolved_atoms"] + for item in row["ligand_pocket_unresolved_atoms"]: + auth_seq, comp_id, asym_id, label_seq, atom_name = item.split(":") + residue = entry.chains[asym_id].residues[int(label_seq)] + assert (residue.auth_number, residue.name) == (auth_seq, comp_id) + assert atom_name in residue.unresolved_atom_names + assert any( + int(label_seq) in numbers and chain.endswith(f".{asym_id}") + for chain, numbers in heme.neighboring_residues.items() + ) + + +def test_leaving_atoms_are_missing_only_on_unlinked_residues(test_dir): + entry = Entry.from_cif_file(test_dir / CIF_5LWX, include_interfaces=False) + ligands = { + ligand.instance_chain: ligand + for system in entry.systems.values() + for ligand in system.ligands + } + # NAG-NAG on Asn216: C1 is linked, so the departed O1 is not missing + assert ligands["1.C"].is_covalent and ligands["1.C"].unresolved_atoms == [] + # free NAG-NAG: the reducing-end O1 is a real gap, the second sugar's O1 departed + assert ligands["1.B"].unresolved_atoms == ["1:NAG:B:.:O1"] + # free single NAG + assert ligands["1.H"].unresolved_atoms == ["605:NAG:H:.:O1"] + + +@pytest.mark.parametrize( + "cif, instance_chain", + [(CIF_6LU7, "1.B"), (CIF_7GJ7, "1.E"), (CIF_19HC, "1.F")], +) +def test_covalent_ligands_have_no_missing_atoms(test_dir, cif, instance_chain): + # 6lu7 N3 (peptide-like, OXT departed on every peptide bond) and 7gj7 Q0I take + # the CCD template path; 19hc heme F has wwPDB records + entry = Entry.from_cif_file(test_dir / cif, include_interfaces=False) + ligand = next( + ligand + for system in entry.systems.values() + for ligand in system.ligands + if ligand.instance_chain == instance_chain + ) + assert ligand.is_covalent + assert ligand.unresolved_atoms == [] + assert ligand.num_unresolved_heavy_atoms == 0 diff --git a/tests/test_annotation_imports.py b/tests/test_annotation_imports.py new file mode 100644 index 000000000..2ae006f66 --- /dev/null +++ b/tests/test_annotation_imports.py @@ -0,0 +1,34 @@ +"""Optional annotation dependencies are required only by their operations.""" + +import subprocess +import sys + + +def test_annotations_import_without_openstructure_or_networkit(): + subprocess.run( + [ + sys.executable, + "-c", + """ +import importlib.abc +import sys + +class NoOptionalPackages(importlib.abc.MetaPathFinder): + def find_spec(self, fullname, path=None, target=None): + if fullname.split('.')[0] in {'ost', 'PDBValidation', 'networkit'}: + raise ModuleNotFoundError(fullname) + +sys.meta_path.insert(0, NoOptionalPackages()) +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.ligand_utils import Ligand +from plinder.data.annotations.protein_utils import Chain + +for model in (Entry, Ligand, Chain): + assert model.model_json_schema()['properties'] +assert not {'ost', 'PDBValidation', 'networkit'} & sys.modules.keys() +""", + ], + check=True, + capture_output=True, + text=True, + ) diff --git a/tests/test_annotations.py b/tests/test_annotations.py index 762fb8c32..9cee0abee 100644 --- a/tests/test_annotations.py +++ b/tests/test_annotations.py @@ -1,6317 +1,916 @@ # Copyright (c) 2024, Plinder Development Team # Distributed under the terms of the Apache License 2.0 +from pathlib import Path +from types import SimpleNamespace + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np import pandas as pd import pytest -from plinder.data.get_system_annotations import GetPlinderAnnotation -from plinder.data.utils.annotations.aggregate_annotations import Entry -from plinder.data.utils.annotations.interaction_utils import get_covalent_connections -from plinder.data.utils.annotations.interface_gap import annotate_interface_gaps -from plinder.data.utils.annotations.ligand_utils import ( - get_smiles_from_cif, - sort_ccd_codes, -) -from plinder.data.utils.annotations.mmpdb_utils import add_mmp_clusters_to_data -from plinder.data.utils.annotations.protein_utils import read_mmcif_container from rdkit import Chem +from plinder.data.annotations.aggregate_annotations import Entry +from plinder.data.annotations.cif_utils import ( + build_biounit, + read_mmcif_container, + read_mmcif_file, +) +from plinder.data.annotations.get_ligand_validation import EntryValidation +from plinder.data.annotations.interaction_utils import ( + extract_ligand_links_to_neighbouring_chains, + get_covalent_connections, +) +from plinder.data.annotations.interface_utils import ( + DEFAULT_MIN_INTERFACE_RESIDUES, + INTERFACE_ANNOTATION_SCHEMA, + MIN_INTERFACE_RESIDUES_METADATA_KEY, + detect_protein_interfaces, + find_protein_chain_contacts, + interface_system_id, + protein_interfaces_to_table, +) +from plinder.data.annotations.ligand_utils import ( + BiounitSpatialIndex, + Ligand, + ccd_components, + classify_ligand_polymer_classes, + get_water_chain_ids, + is_excluded_mol, + is_known_artifact_ligand, +) +from plinder.data.annotations.protein_utils import Chain, get_receptor_type +from plinder.data.annotations.save_utils import ( + SystemReconstructionOptions, + SystemReconstructionOutputs, + _output_asym_ids, + save_ligands, + save_reconstructed_system, +) +from plinder.data.get_system_annotations import GetPlinderAnnotation + -@pytest.fixture(autouse=True) -def mock_ccd_lookups(monkeypatch): - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.LIST_OF_CCD_SYNONYMS", +def _interface_test_chain( + residue_numbers: list[int], + *, + length: int = 12, + chain_type: str = "polypeptide(L)", +) -> SimpleNamespace: + return SimpleNamespace( + chain_type_str=chain_type, + length=length, + residues={ + number: SimpleNamespace(index=index) + for index, number in enumerate(residue_numbers) + }, + ) + + +def _interface_test_atoms() -> struc.AtomArray: + atoms = struc.AtomArray(6) + atoms.chain_id = np.array(["2.B"] * 3 + ["1.A"] * 3) + atoms.res_id = np.array([10, 11, 12, 1, 2, 3]) + atoms.res_name = np.array(["ALA"] * 6) + atoms.atom_name = np.array(["CA"] * 6) + atoms.element = np.array(["C"] * 6) + atoms.coord = np.array( [ - {"B1F", "B2F"}, - {"OY5", "OY8"}, - {"N1B", "4LA"}, - {"C2H", "ETD"}, - {"FMT", "CBX"}, - {"NFO", "NFB"}, - {"MBR", "B4M"}, - {"PGH", "PGC"}, - {"BXA", "BRM"}, - {"2PL", "PGA"}, - {"CRY", "GOL"}, - {"VKN", "YLL"}, - {"VDW", "0P0", "GTT"}, - {"AKG", "2OG"}, - {"GGL", "GLU"}, - {"FGA", "DGL"}, - {"ACA", "AHA"}, - {"GCG", "TS3"}, - {"HPG", "PDO"}, - {"148", "BTB"}, - {"EDO", "EGL"}, - {"PIG", "PGE"}, - {"P2K", "P6G"}, - {"SEA", "DHL"}, - {"BME", "SEO"}, - {"CS0", "OCY"}, - {"DHN", "AA4"}, - {"ABK", "FKI"}, - {"ASP", "IAS"}, - {"PAS", "PHD", "ASQ"}, - {"SER", "SEG"}, - {"BTC", "FCY", "CYS"}, - {"CAY", "CCS"}, - {"CSO", "CEA"}, - {"CSE", "SEC"}, - {"ICT", "ICI"}, - {"GLR", "KGR"}, - {"GAL", "GLB"}, - {"G4S", "GSA"}, - {"Z4Y", "TWG"}, - {"GS4", "SGC", "GSD"}, - {"SGN", "YJM"}, - {"AGC", "GLC"}, - {"ADG", "TOA"}, - {"NT2", "GU4"}, - {"L1L", "GP1"}, - {"BFP", "FBP"}, - {"I8Z", "I9X"}, - {"HSU", "BDR"}, - {"RDP", "R1P"}, - {"HNP", "H5P"}, - {"DSP", "DAS"}, - {"DMR", "MLT"}, - {"3PG", "MP3"}, - {"PAG", "2PG"}, - {"GPH", "GPO", "0AL"}, - {"R51", "R52"}, - {"PA4", "IDG"}, - {"KPI", "MCL"}, - {"EUG", "H7Y"}, - {"2H3", "CBU", "INS"}, - {"I6P", "IHP", "KGN"}, - {"GUR", "GLL"}, - {"0AU", "IU"}, - {"GCD", "DGC"}, - {"CYL", "ACI", "CMN"}, - {"TZA", "ACZ"}, - {"LC", "0C"}, - {"C", "C25", "C5P"}, - {"0U", "LHU"}, - {"2AU", "U2N"}, - {"U", "U25", "U5P"}, - {"U37", "T31"}, - {"S4U", "4SU"}, - {"PH2", "HHP"}, - {"PCA", "5HP", "PCC"}, - {"HAC", "ALC"}, - {"CHG", "CUC"}, - {"H2U", "DHU"}, - {"DOX", "DIO"}, - {"DXD", "DXN"}, - {"ORP", "D1P"}, - {"C32", "CBR"}, - {"I5C", "C38"}, - {"5IU", "5IT"}, - {"DCM", "DC"}, - {"C7S", "C7R"}, - {"DU", "UMP"}, - {"IGU", "0UH"}, - {"B1P", "AAB"}, - {"MNM", "NOZ"}, - {"NOJ", "DNJ"}, - {"TSO", "TSA", "BAR"}, - {"UYA", "0AZ"}, - {"DFC", "0DC"}, - {"HSZ", "XYP"}, - {"XYB", "BXP"}, - {"DDM", "DMJ"}, - {"FLH", "FOR"}, - {"PVL", "MIE"}, - {"LIN", "AAE"}, - {"3NK", "LL8"}, - {"CHH", "NWB"}, - {"GCM", "GLM", "F3V"}, - {"CNM", "ACM"}, - {"1ZT", "SC2"}, - {"YYR", "RTV"}, - {"SIA", "SI2", "NAN"}, - {"7BN", "7BO"}, - {"16G", "0AT"}, - {"NAG", "HSR"}, - {"1NA", "MAG"}, - {"NGL", "ASG"}, - {"5G0", "OGN"}, - {"TYL", "NNS"}, - {"ACY", "CM", "CBM"}, - {"CKC", "LYM"}, - {"OTB", "BOC"}, - {"BUG", "TBG", "HV5"}, - {"ISB", "ALQ"}, - {"FPG", "F3P"}, - {"UIC", "GRL"}, - {"CLE", "NLW"}, - {"LEP", "0FA"}, - {"YLV", "YM1"}, - {"YKA", "YKD"}, - {"YKY", "YL7"}, - {"YMD", "YMG"}, - {"YMS", "YMV"}, - {"Y8Y", "Y91"}, - {"Y51", "Y71"}, - {"Y7G", "Y4P"}, - {"YLD", "YLJ"}, - {"YKS", "YKV"}, - {"OLE", "1LU"}, - {"XAO", "GCL"}, - {"HMP", "HMI"}, - {"PLH", "HAP"}, - {"PLU", "PLE"}, - {"BAT", "DSX"}, - {"CCK", "ATW"}, - {"IPA", "IOH"}, - {"ISP", "MIP"}, - {"VME", "0AA"}, - {"CPV", "VAS"}, - {"961", "395"}, - {"HIE", "E0G"}, - {"MQ7", "7MQ"}, - {"REA", "3KV"}, - {"RAW", "ECH"}, - {"45H", "45D"}, - {"DRB", "LRB"}, - {"RFB", "RFA"}, - {"5PY", "T36"}, - {"LCH", "LCC"}, - {"DRT", "0DT"}, - {"HDP", "XTR"}, - {"T0N", "T0Q"}, - {"NYM", "T37"}, - {"TMP", "DT", "T"}, - {"THP", "PTP"}, - {"PST", "TS"}, - {"5MU", "RT"}, - {"U18", "F89"}, - {"BJ5", "0UE"}, - {"4JU", "2MH"}, - {"MCB", "ACE", "ACU"}, - {"YI2", "5YI"}, - {"CL1", "CL2"}, - {"CBG", "PNL"}, - {"NBU", "BUT", "SBU"}, - {"NP6", "BA4"}, - {"YMY", "YN1"}, - {"YMM", "YMJ"}, - {"PEI", "LEA"}, - {"CRC", "DKA"}, - {"LAU", "DAO"}, - {"PLM", "FAT"}, - {"3PH", "2SP"}, - {"QEH", "LP3"}, - {"C8E", "OTE"}, - {"OLA", "OLI"}, - {"HQ", "HQO"}, - {"13H", "243"}, - {"LYW", "EJM"}, - {"1ZD", "2NC"}, - {"0AM", "0SP"}, - {"2PI", "RON", "NVA", "BTA"}, - {"EOX", "EOH", "OHE"}, - {"P3G", "6JZ"}, - {"XL1", "SCC"}, - {"ITU", "SEU"}, - {"1NI", "LP2", "LP1"}, - {"ABA", "AB7"}, - {"CHC", "IU6"}, - {"DCI", "MBA"}, - {"0EZ", "PI6"}, - {"INY", "CRP"}, - {"T0M", "EMT"}, - {"NET", "E4N"}, - {"F22", "HXA"}, - {"GXJ", "I0E"}, - {"PYJ", "N2B"}, - {"NC", "NME"}, - {"MLY", "TRG"}, - {"R5A", "R5B"}, - {"3MU", "UR3"}, - {"VSB", "VSE"}, - {"PTC", "AY0"}, - {"M4C", "4OC"}, - {"SAR", "MGY"}, - {"YNM", "N9K"}, - {"A34", "6MC", "6MA", "6MT"}, - {"A35", "A40"}, - {"6OO", "OKQ"}, - {"A2M", "0AV", "A39"}, - {"MMA", "MAM"}, - {"MGA", "MBG"}, - {"G32", "6OG"}, - {"1CR", "0CR"}, - {"3DQ", "9ZT"}, - {"ROL", "4RR", "4SR"}, - {"1IS", "1IR"}, - {"GB", "PPM"}, - {"577", "IIM"}, - {"CYM", "SMC"}, - {"K7J", "0ZO"}, - {"PIA", "AYG"}, - {"CRW", "MDO"}, - {"YKP", "YKM"}, - {"WLD", "WH7"}, - {"PGO", "PGQ"}, - {"HBL", "HBI"}, - {"BH4", "THB", "H4B"}, - {"98", "986"}, - {"PYL", "PYH"}, - {"JRC", "JQL"}, - {"KOL", "MER"}, - {"1GL", "BRI"}, - {"6CT", "T32"}, - {"MEP", "T23"}, - {"AGL", "RV7"}, - {"G6D", "GLW"}, - {"ARE", "5SA"}, - {"DDB", "MDA"}, - {"53P", "5P8", "QB4"}, - {"STO", "STU"}, - {"INH", "8MI"}, - {"DLA", "LAC"}, - {"AMV", "MMR"}, - {"DHO", "DXC"}, - {"HP3", "PGR"}, - {"HPB", "PR0"}, - {"TRB", "TB9"}, - {"RAA", "RAM"}, - {"MFU", "MFA"}, - {"FUL", "AFL"}, - {"SAA", "APG"}, - {"OET", "ETH"}, - {"HGC", "MMC"}, - {"POC", "PC"}, - {"MOT", "COE"}, - {"SOM", "MPS"}, - {"TTH", "GER"}, - {"TBM", "TMB"}, - {"PDL", "PP3"}, - {"PLA", "AMA"}, - {"THQ", "TZP"}, - {"RIC", "RBZ"}, - {"MDI", "N0U"}, - {"MJQ", "6LX"}, - {"RNY", "AQZ"}, - {"267", "263"}, - {"NEV", "NVP", "NIV"}, - {"PYD", "YF1"}, - {"G33", "8MG"}, - {"0SN", "88N"}, - {"7CP", "MB0"}, - {"HIC", "MH1", "NEM"}, - {"HDZ", "TFH"}, - {"QTR", "OXO", "HOH", "DIS", "O", "OX", "MTO"}, - {"FEO", "F2O"}, - {"O2", "OXY"}, - {"2MO", "MM4"}, - {"PI", "IPS"}, - {"S", "H2S"}, - {"BRO", "BR"}, - {"IDS", "2SI"}, - {"BHD", "DOH"}, - {"UEV", "I7P"}, - {"CLO", "CL"}, - {"FLO", "F"}, - {"MH6", "SRI"}, - {"672", "Q72"}, - {"YJC", "424"}, - {"1MA", "MAD"}, - {"IDO", "IOD"}, - {"NH4", "NGN"}, - {"NMO", "NO"}, - {"SUL", "SO4"}, - {"HYD", "OH"}, - {"B51", "WCC"}, - {"ZN", "ZN2"}, - {"FIB", "IBF"}, - {"PGS", "SPG"}, - {"ANE", "ADE"}, - {"PCQ", "NEW"}, - {"EGG", "KDH"}, - {"G1Z", "G1T"}, - {"B7D", "TRU"}, - {"P5P", "PR5"}, - {"9HE", "KS1"}, - {"DHY", "HAA"}, - {"TY3", "DAH"}, - {"LNR", "LT4"}, - {"NAH", "NAD"}, - {"MTY", "EHP"}, - {"PIX", "TF6"}, - {"CSY", "GYS"}, - {"FA", "FOL"}, - {"TYS", "STY"}, - {"YAP", "69X"}, - {"CBP", "345"}, - {"GHP", "DGH", "NTY"}, - {"CR2", "CQR"}, - {"WAK", "WB8"}, - {"KSB", "QHL"}, - {"BPC", "BP", "BAP"}, - {"6AB", "BE2"}, - {"L0H", "L0F"}, - {"BEZ", "BOX"}, - {"FSL", "F9V"}, - {"PPY", "1PY"}, - {"P6S", "BGG"}, - {"CBZ", "BZO"}, - {"PMS", "IOX"}, - {"PHM", "PCS"}, - {"LLA", "LOF", "HFA"}, - {"TPH", "HPH"}, - {"PUK", "FRF"}, - {"0AC", "FOG"}, - {"638", "XV6"}, - {"BIC", "MOL"}, - {"D8W", "3DB"}, - {"PGY", "PG9"}, - {"119", "P4P"}, - {"86Q", "DRG"}, - {"89E", "LIG"}, - {"GPR", "CYP"}, - {"URY", "K0I"}, - {"TRP", "LTR"}, - {"V7F", "V70"}, - {"QNC", "QND"}, - {"0TN", "RKP"}, - {"QX", "QUI"}, - {"AC4", "AMZ"}, - {"D5M", "DA"}, - {"A", "AMP"}, - {"0DG", "DFG"}, - {"LG", "0G"}, - {"DCG", "DGP", "DG"}, - {"DI", "OIP"}, - {"5GP", "G25", "G", "CPG"}, - {"IMP", "I"}, - {"GTO", "GCP"}, - {"GNP", "GTN"}, - ], + [0.0, 1.0, 0.0], + [3.0, 1.0, 0.0], + [6.0, 1.0, 0.0], + [0.0, 0.0, 0.0], + [3.0, 0.0, 0.0], + [6.0, 0.0, 0.0], + ] ) - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.CCD_SYNONYMS_DICT", - { - "B1F": "B1F", - "B2F": "B1F", - "OY5": "OY5", - "OY8": "OY5", - "4LA": "N1B", - "N1B": "N1B", - "C2H": "C2H", - "ETD": "C2H", - "CBX": "CBX", - "FMT": "CBX", - "NFB": "NFB", - "NFO": "NFB", - "B4M": "B4M", - "MBR": "B4M", - "PGC": "PGC", - "PGH": "PGC", - "BRM": "BRM", - "BXA": "BRM", - "2PL": "PGA", - "PGA": "PGA", - "CRY": "CRY", - "GOL": "CRY", - "VKN": "VKN", - "YLL": "VKN", - "0P0": "GTT", - "GTT": "GTT", - "VDW": "GTT", - "2OG": "AKG", - "AKG": "AKG", - "GGL": "GGL", - "GLU": "GGL", - "DGL": "DGL", - "FGA": "DGL", - "ACA": "ACA", - "AHA": "ACA", - "GCG": "GCG", - "TS3": "GCG", - "HPG": "HPG", - "PDO": "HPG", - "148": "BTB", - "BTB": "BTB", - "EDO": "EDO", - "EGL": "EDO", - "PGE": "PGE", - "PIG": "PGE", - "P2K": "P2K", - "P6G": "P2K", - "DHL": "DHL", - "SEA": "DHL", - "BME": "BME", - "SEO": "BME", - "CS0": "CS0", - "OCY": "CS0", - "AA4": "AA4", - "DHN": "AA4", - "ABK": "ABK", - "FKI": "ABK", - "ASP": "ASP", - "IAS": "ASP", - "ASQ": "ASQ", - "PAS": "ASQ", - "PHD": "ASQ", - "SEG": "SEG", - "SER": "SEG", - "BTC": "BTC", - "CYS": "BTC", - "FCY": "BTC", - "CAY": "CAY", - "CCS": "CAY", - "CEA": "CEA", - "CSO": "CEA", - "CSE": "CSE", - "SEC": "CSE", - "ICI": "ICI", - "ICT": "ICI", - "GLR": "GLR", - "KGR": "GLR", - "GAL": "GAL", - "GLB": "GAL", - "G4S": "G4S", - "GSA": "G4S", - "TWG": "TWG", - "Z4Y": "TWG", - "GS4": "GS4", - "GSD": "GS4", - "SGC": "GS4", - "SGN": "SGN", - "YJM": "SGN", - "AGC": "AGC", - "GLC": "AGC", - "ADG": "ADG", - "TOA": "ADG", - "GU4": "GU4", - "NT2": "GU4", - "GP1": "GP1", - "L1L": "GP1", - "BFP": "BFP", - "FBP": "BFP", - "I8Z": "I8Z", - "I9X": "I8Z", - "BDR": "BDR", - "HSU": "BDR", - "R1P": "R1P", - "RDP": "R1P", - "H5P": "H5P", - "HNP": "H5P", - "DAS": "DAS", - "DSP": "DAS", - "DMR": "DMR", - "MLT": "DMR", - "3PG": "MP3", - "MP3": "MP3", - "2PG": "PAG", - "PAG": "PAG", - "0AL": "GPH", - "GPH": "GPH", - "GPO": "GPH", - "R51": "R51", - "R52": "R51", - "IDG": "IDG", - "PA4": "IDG", - "KPI": "KPI", - "MCL": "KPI", - "EUG": "EUG", - "H7Y": "EUG", - "2H3": "CBU", - "CBU": "CBU", - "INS": "CBU", - "I6P": "I6P", - "IHP": "I6P", - "KGN": "I6P", - "GLL": "GLL", - "GUR": "GLL", - "0AU": "IU", - "IU": "IU", - "DGC": "DGC", - "GCD": "DGC", - "ACI": "ACI", - "CMN": "ACI", - "CYL": "ACI", - "ACZ": "ACZ", - "TZA": "ACZ", - "0C": "LC", - "LC": "LC", - "C": "C25", - "C25": "C25", - "C5P": "C25", - "0U": "LHU", - "LHU": "LHU", - "2AU": "U2N", - "U2N": "U2N", - "U": "U25", - "U25": "U25", - "U5P": "U25", - "T31": "T31", - "U37": "T31", - "4SU": "S4U", - "S4U": "S4U", - "HHP": "HHP", - "PH2": "HHP", - "5HP": "PCA", - "PCA": "PCA", - "PCC": "PCA", - "ALC": "ALC", - "HAC": "ALC", - "CHG": "CHG", - "CUC": "CHG", - "DHU": "DHU", - "H2U": "DHU", - "DIO": "DIO", - "DOX": "DIO", - "DXD": "DXD", - "DXN": "DXD", - "D1P": "D1P", - "ORP": "D1P", - "C32": "C32", - "CBR": "C32", - "C38": "C38", - "I5C": "C38", - "5IT": "5IT", - "5IU": "5IT", - "DC": "DCM", - "DCM": "DCM", - "C7R": "C7R", - "C7S": "C7R", - "DU": "UMP", - "UMP": "UMP", - "0UH": "IGU", - "IGU": "IGU", - "AAB": "AAB", - "B1P": "AAB", - "MNM": "MNM", - "NOZ": "MNM", - "DNJ": "DNJ", - "NOJ": "DNJ", - "BAR": "BAR", - "TSA": "BAR", - "TSO": "BAR", - "0AZ": "UYA", - "UYA": "UYA", - "0DC": "DFC", - "DFC": "DFC", - "HSZ": "HSZ", - "XYP": "HSZ", - "BXP": "BXP", - "XYB": "BXP", - "DDM": "DDM", - "DMJ": "DDM", - "FLH": "FLH", - "FOR": "FLH", - "MIE": "MIE", - "PVL": "MIE", - "AAE": "AAE", - "LIN": "AAE", - "3NK": "LL8", - "LL8": "LL8", - "CHH": "CHH", - "NWB": "CHH", - "F3V": "F3V", - "GCM": "F3V", - "GLM": "F3V", - "ACM": "ACM", - "CNM": "ACM", - "1ZT": "SC2", - "SC2": "SC2", - "RTV": "RTV", - "YYR": "RTV", - "NAN": "NAN", - "SI2": "NAN", - "SIA": "NAN", - "7BN": "7BN", - "7BO": "7BN", - "0AT": "0AT", - "16G": "0AT", - "HSR": "HSR", - "NAG": "HSR", - "1NA": "MAG", - "MAG": "MAG", - "ASG": "ASG", - "NGL": "ASG", - "5G0": "OGN", - "OGN": "OGN", - "NNS": "NNS", - "TYL": "NNS", - "ACY": "ACY", - "CBM": "ACY", - "CM": "ACY", - "CKC": "CKC", - "LYM": "CKC", - "BOC": "BOC", - "OTB": "BOC", - "BUG": "BUG", - "HV5": "BUG", - "TBG": "BUG", - "ALQ": "ALQ", - "ISB": "ALQ", - "F3P": "F3P", - "FPG": "F3P", - "GRL": "GRL", - "UIC": "GRL", - "CLE": "CLE", - "NLW": "CLE", - "0FA": "LEP", - "LEP": "LEP", - "YLV": "YLV", - "YM1": "YLV", - "YKA": "YKA", - "YKD": "YKA", - "YKY": "YKY", - "YL7": "YKY", - "YMD": "YMD", - "YMG": "YMD", - "YMS": "YMS", - "YMV": "YMS", - "Y8Y": "Y8Y", - "Y91": "Y8Y", - "Y51": "Y51", - "Y71": "Y51", - "Y4P": "Y4P", - "Y7G": "Y4P", - "YLD": "YLD", - "YLJ": "YLD", - "YKS": "YKS", - "YKV": "YKS", - "1LU": "OLE", - "OLE": "OLE", - "GCL": "GCL", - "XAO": "GCL", - "HMI": "HMI", - "HMP": "HMI", - "HAP": "HAP", - "PLH": "HAP", - "PLE": "PLE", - "PLU": "PLE", - "BAT": "BAT", - "DSX": "BAT", - "ATW": "ATW", - "CCK": "ATW", - "IOH": "IOH", - "IPA": "IOH", - "ISP": "ISP", - "MIP": "ISP", - "0AA": "VME", - "VME": "VME", - "CPV": "CPV", - "VAS": "CPV", - "395": "395", - "961": "395", - "E0G": "E0G", - "HIE": "E0G", - "7MQ": "MQ7", - "MQ7": "MQ7", - "3KV": "REA", - "REA": "REA", - "ECH": "ECH", - "RAW": "ECH", - "45D": "45D", - "45H": "45D", - "DRB": "DRB", - "LRB": "DRB", - "RFA": "RFA", - "RFB": "RFA", - "5PY": "T36", - "T36": "T36", - "LCC": "LCC", - "LCH": "LCC", - "0DT": "DRT", - "DRT": "DRT", - "HDP": "HDP", - "XTR": "HDP", - "T0N": "T0N", - "T0Q": "T0N", - "NYM": "NYM", - "T37": "NYM", - "DT": "TMP", - "T": "TMP", - "TMP": "TMP", - "PTP": "PTP", - "THP": "PTP", - "PST": "PST", - "TS": "PST", - "5MU": "RT", - "RT": "RT", - "F89": "F89", - "U18": "F89", - "0UE": "BJ5", - "BJ5": "BJ5", - "2MH": "2MH", - "4JU": "2MH", - "ACE": "ACE", - "ACU": "ACE", - "MCB": "ACE", - "5YI": "YI2", - "YI2": "YI2", - "CL1": "CL1", - "CL2": "CL1", - "CBG": "CBG", - "PNL": "CBG", - "BUT": "BUT", - "NBU": "BUT", - "SBU": "BUT", - "BA4": "BA4", - "NP6": "BA4", - "YMY": "YMY", - "YN1": "YMY", - "YMJ": "YMJ", - "YMM": "YMJ", - "LEA": "LEA", - "PEI": "LEA", - "CRC": "CRC", - "DKA": "CRC", - "DAO": "DAO", - "LAU": "DAO", - "FAT": "FAT", - "PLM": "FAT", - "2SP": "2SP", - "3PH": "2SP", - "LP3": "LP3", - "QEH": "LP3", - "C8E": "C8E", - "OTE": "C8E", - "OLA": "OLA", - "OLI": "OLA", - "HQ": "HQO", - "HQO": "HQO", - "13H": "13H", - "243": "13H", - "EJM": "EJM", - "LYW": "EJM", - "1ZD": "1ZD", - "2NC": "1ZD", - "0AM": "0AM", - "0SP": "0AM", - "2PI": "BTA", - "BTA": "BTA", - "NVA": "BTA", - "RON": "BTA", - "EOH": "EOH", - "EOX": "EOH", - "OHE": "EOH", - "6JZ": "P3G", - "P3G": "P3G", - "SCC": "SCC", - "XL1": "SCC", - "ITU": "ITU", - "SEU": "ITU", - "1NI": "LP1", - "LP1": "LP1", - "LP2": "LP1", - "AB7": "AB7", - "ABA": "AB7", - "CHC": "CHC", - "IU6": "CHC", - "DCI": "DCI", - "MBA": "DCI", - "0EZ": "PI6", - "PI6": "PI6", - "CRP": "CRP", - "INY": "CRP", - "EMT": "EMT", - "T0M": "EMT", - "E4N": "E4N", - "NET": "E4N", - "F22": "F22", - "HXA": "F22", - "GXJ": "GXJ", - "I0E": "GXJ", - "N2B": "N2B", - "PYJ": "N2B", - "NC": "NME", - "NME": "NME", - "MLY": "MLY", - "TRG": "MLY", - "R5A": "R5A", - "R5B": "R5A", - "3MU": "UR3", - "UR3": "UR3", - "VSB": "VSB", - "VSE": "VSB", - "AY0": "AY0", - "PTC": "AY0", - "4OC": "M4C", - "M4C": "M4C", - "MGY": "MGY", - "SAR": "MGY", - "N9K": "N9K", - "YNM": "N9K", - "6MA": "A34", - "6MC": "A34", - "6MT": "A34", - "A34": "A34", - "A35": "A35", - "A40": "A35", - "6OO": "OKQ", - "OKQ": "OKQ", - "0AV": "A2M", - "A2M": "A2M", - "A39": "A2M", - "MAM": "MAM", - "MMA": "MAM", - "MBG": "MBG", - "MGA": "MBG", - "6OG": "G32", - "G32": "G32", - "0CR": "0CR", - "1CR": "0CR", - "3DQ": "3DQ", - "9ZT": "3DQ", - "4RR": "ROL", - "4SR": "ROL", - "ROL": "ROL", - "1IR": "1IR", - "1IS": "1IR", - "GB": "PPM", - "PPM": "PPM", - "577": "IIM", - "IIM": "IIM", - "CYM": "CYM", - "SMC": "CYM", - "0ZO": "K7J", - "K7J": "K7J", - "AYG": "AYG", - "PIA": "AYG", - "CRW": "CRW", - "MDO": "CRW", - "YKM": "YKM", - "YKP": "YKM", - "WH7": "WH7", - "WLD": "WH7", - "PGO": "PGO", - "PGQ": "PGO", - "HBI": "HBI", - "HBL": "HBI", - "BH4": "BH4", - "H4B": "BH4", - "THB": "BH4", - "98": "986", - "986": "986", - "PYH": "PYH", - "PYL": "PYH", - "JQL": "JQL", - "JRC": "JQL", - "KOL": "KOL", - "MER": "KOL", - "1GL": "BRI", - "BRI": "BRI", - "6CT": "T32", - "T32": "T32", - "MEP": "MEP", - "T23": "MEP", - "AGL": "AGL", - "RV7": "AGL", - "G6D": "G6D", - "GLW": "G6D", - "5SA": "ARE", - "ARE": "ARE", - "DDB": "DDB", - "MDA": "DDB", - "53P": "QB4", - "5P8": "QB4", - "QB4": "QB4", - "STO": "STO", - "STU": "STO", - "8MI": "INH", - "INH": "INH", - "DLA": "DLA", - "LAC": "DLA", - "AMV": "AMV", - "MMR": "AMV", - "DHO": "DHO", - "DXC": "DHO", - "HP3": "HP3", - "PGR": "HP3", - "HPB": "HPB", - "PR0": "HPB", - "TB9": "TB9", - "TRB": "TB9", - "RAA": "RAA", - "RAM": "RAA", - "MFA": "MFA", - "MFU": "MFA", - "AFL": "AFL", - "FUL": "AFL", - "APG": "APG", - "SAA": "APG", - "ETH": "ETH", - "OET": "ETH", - "HGC": "HGC", - "MMC": "HGC", - "PC": "POC", - "POC": "POC", - "COE": "COE", - "MOT": "COE", - "MPS": "MPS", - "SOM": "MPS", - "GER": "GER", - "TTH": "GER", - "TBM": "TBM", - "TMB": "TBM", - "PDL": "PDL", - "PP3": "PDL", - "AMA": "AMA", - "PLA": "AMA", - "THQ": "THQ", - "TZP": "THQ", - "RBZ": "RBZ", - "RIC": "RBZ", - "MDI": "MDI", - "N0U": "MDI", - "6LX": "MJQ", - "MJQ": "MJQ", - "AQZ": "AQZ", - "RNY": "AQZ", - "263": "263", - "267": "263", - "NEV": "NEV", - "NIV": "NEV", - "NVP": "NEV", - "PYD": "PYD", - "YF1": "PYD", - "8MG": "G33", - "G33": "G33", - "0SN": "0SN", - "88N": "0SN", - "7CP": "MB0", - "MB0": "MB0", - "HIC": "HIC", - "MH1": "HIC", - "NEM": "HIC", - "HDZ": "HDZ", - "TFH": "HDZ", - "DIS": "DIS", - "HOH": "DIS", - "MTO": "DIS", - "O": "DIS", - "OX": "DIS", - "OXO": "DIS", - "QTR": "DIS", - "F2O": "F2O", - "FEO": "F2O", - "O2": "OXY", - "OXY": "OXY", - "2MO": "MM4", - "MM4": "MM4", - "IPS": "IPS", - "PI": "IPS", - "H2S": "H2S", - "S": "H2S", - "BR": "BRO", - "BRO": "BRO", - "2SI": "IDS", - "IDS": "IDS", - "BHD": "BHD", - "DOH": "BHD", - "I7P": "I7P", - "UEV": "I7P", - "CL": "CLO", - "CLO": "CLO", - "F": "FLO", - "FLO": "FLO", - "MH6": "MH6", - "SRI": "MH6", - "672": "Q72", - "Q72": "Q72", - "424": "YJC", - "YJC": "YJC", - "1MA": "MAD", - "MAD": "MAD", - "IDO": "IDO", - "IOD": "IDO", - "NGN": "NGN", - "NH4": "NGN", - "NMO": "NMO", - "NO": "NMO", - "SO4": "SO4", - "SUL": "SO4", - "HYD": "HYD", - "OH": "HYD", - "B51": "B51", - "WCC": "B51", - "ZN": "ZN2", - "ZN2": "ZN2", - "FIB": "FIB", - "IBF": "FIB", - "PGS": "PGS", - "SPG": "PGS", - "ADE": "ADE", - "ANE": "ADE", - "NEW": "NEW", - "PCQ": "NEW", - "EGG": "EGG", - "KDH": "EGG", - "G1T": "G1T", - "G1Z": "G1T", - "B7D": "B7D", - "TRU": "B7D", - "P5P": "P5P", - "PR5": "P5P", - "9HE": "KS1", - "KS1": "KS1", - "DHY": "DHY", - "HAA": "DHY", - "DAH": "DAH", - "TY3": "DAH", - "LNR": "LNR", - "LT4": "LNR", - "NAD": "NAD", - "NAH": "NAD", - "EHP": "EHP", - "MTY": "EHP", - "PIX": "PIX", - "TF6": "PIX", - "CSY": "CSY", - "GYS": "CSY", - "FA": "FOL", - "FOL": "FOL", - "STY": "STY", - "TYS": "STY", - "69X": "YAP", - "YAP": "YAP", - "345": "CBP", - "CBP": "CBP", - "DGH": "DGH", - "GHP": "DGH", - "NTY": "DGH", - "CQR": "CQR", - "CR2": "CQR", - "WAK": "WAK", - "WB8": "WAK", - "KSB": "KSB", - "QHL": "KSB", - "BAP": "BAP", - "BP": "BAP", - "BPC": "BAP", - "6AB": "BE2", - "BE2": "BE2", - "L0F": "L0F", - "L0H": "L0F", - "BEZ": "BEZ", - "BOX": "BEZ", - "F9V": "F9V", - "FSL": "F9V", - "1PY": "PPY", - "PPY": "PPY", - "BGG": "BGG", - "P6S": "BGG", - "BZO": "BZO", - "CBZ": "BZO", - "IOX": "IOX", - "PMS": "IOX", - "PCS": "PCS", - "PHM": "PCS", - "HFA": "HFA", - "LLA": "HFA", - "LOF": "HFA", - "HPH": "HPH", - "TPH": "HPH", - "FRF": "FRF", - "PUK": "FRF", - "0AC": "FOG", - "FOG": "FOG", - "638": "XV6", - "XV6": "XV6", - "BIC": "BIC", - "MOL": "BIC", - "3DB": "D8W", - "D8W": "D8W", - "PG9": "PG9", - "PGY": "PG9", - "119": "P4P", - "P4P": "P4P", - "86Q": "DRG", - "DRG": "DRG", - "89E": "LIG", - "LIG": "LIG", - "CYP": "CYP", - "GPR": "CYP", - "K0I": "K0I", - "URY": "K0I", - "LTR": "LTR", - "TRP": "LTR", - "V70": "V70", - "V7F": "V70", - "QNC": "QNC", - "QND": "QNC", - "0TN": "RKP", - "RKP": "RKP", - "QUI": "QUI", - "QX": "QUI", - "AC4": "AC4", - "AMZ": "AC4", - "D5M": "D5M", - "DA": "D5M", - "A": "AMP", - "AMP": "AMP", - "0DG": "DFG", - "DFG": "DFG", - "0G": "LG", - "LG": "LG", - "DCG": "DCG", - "DG": "DCG", - "DGP": "DCG", - "DI": "OIP", - "OIP": "OIP", - "5GP": "CPG", - "CPG": "CPG", - "G": "CPG", - "G25": "CPG", - "I": "IMP", - "IMP": "IMP", - "GCP": "GCP", - "GTO": "GCP", - "GNP": "GNP", - "GTN": "GNP", + return atoms + + +def test_detect_protein_interfaces_uses_canonical_chain_order_and_residue_maps(): + interfaces = detect_protein_interfaces( + _interface_test_atoms(), + pdb_id="1ABC", + biounit_id="1", + chains={ + "A": _interface_test_chain([1, 2, 3]), + "B": _interface_test_chain([10, 11, 12]), }, + contact_radius=1.5, + min_interface_residues=3, ) - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.COFACTORS", - { - "JM2", - "PCD", - "CAA", - "NCA", - "HEM", - "0XU", - "RGE", - "NAX", - "LPB", - "AMX", - "TXP", - "SCO", - "MQ7", - "FNS", - "MQ9", - "FMN", - "PLR", - "CHL", - "WSD", - "TD7", - "TPQ", - "SDX", - "GVX", - "TS5", - "EB4", - "ENA", - "NDE", - "1CZ", - "2MD", - "CYP", - "1JO", - "PP9", - "GS8", - "TDM", - "C2F", - "NPL", - "UP3", - "8EL", - "AMP", - "4LU", - "1DG", - "DCQ", - "2CP", - "GBP", - "NAQ", - "HDE", - "62X", - "NDP", - "CCH", - "TD6", - "SCD", - "TXD", - "UU3", - "M6T", - "3HC", - "SFD", - "NHM", - "66S", - "TMP", - "ODP", - "3CP", - "CLA", - "CL7", - "1TY", - "NBD", - "C", - "COM", - "T6F", - "MSS", - "1CV", - "MCN", - "ASC", - "SA8", - "WCA", - "S1T", - "GF5", - "IRF", - "CPG", - "MCA", - "36A", - "ISW", - "GIP", - "TYQ", - "PMP", - "CL2", - "FCG", - "UTP", - "1R4", - "NAP", - "HDD", - "FDE", - "GTX", - "CDP", - "CA8", - "1U0", - "76K", - "GGC", - "AGQ", - "XP9", - "FON", - "ZEM", - "1YJ", - "PQN", - "76J", - "IBG", - "UEG", - "5GP", - "1VU", - "3H9", - "LPM", - "BCA", - "VWW", - "FAS", - "DPM", - "3CD", - "NA0", - "TTP", - "6J4", - "DT", - "48T", - "GTS", - "4LS", - "TDT", - "HMG", - "THG", - "TDL", - "6NR", - "FSH", - "G27", - "TGG", - "THV", - "BYC", - "2TP", - "FA8", - "EN0", - "HXC", - "2NE", - "T1G", - "DU", - "7AP", - "THM", - "TZD", - "N1T", - "PAU", - "ADP", - "DLZ", - "A3D", - "COB", - "ECH", - "TYY", - "MTV", - "7HE", - "29P", - "HAS", - "G", - "3AA", - "UMP", - "BTN", - "H4B", - "YNC", - "CA5", - "C5P", - "0ET", - "CA3", - "C25", - "TP8", - "FOZ", - "CNC", - "TC6", - "DDH", - "4CA", - "MNH", - "U", - "76L", - "G25", - "JM7", - "FDA", - "A", - "07D", - "P2Q", - "NHW", - "COT", - "4YP", - "DTB", - "GSN", - "COO", - "ZNH", - "BPH", - "NPW", - "COH", - "GDS", - "L9X", - "DG1", - "PAD", - "MNR", - "GDN", - "SX0", - None, - "NDC", - "BCL", - "COW", - "TXZ", - "8EF", - "WWF", - "MGD", - "PZP", - "GRA", - "HTL", - "FRE", - "0HH", - "FAA", - "TP7", - "AT5", - "BYG", - "SRM", - "MDE", - "EAD", - "TPU", - "4CO", - "P3Q", - "TRQ", - "GMP", - "M43", - "LEE", - "CTP", - "PXL", - "ABY", - "SAH", - "HIF", - "GTY", - "TT8", - "SMM", - "COF", - "ZBF", - "FAM", - "T", - "COA", - "8ID", - "GSF", - "76M", - "DN4", - "FAD", - "5AU", - "0WD", - "COZ", - "CRW", - "76H", - "SND", - "FNR", - "UDP", - "BHS", - "6V0", - "CYC", - "ATP", - "BYT", - "EPY", - "THF", - "GSH", - "MQE", - "COY", - "HAX", - "1JP", - "37H", - "NBP", - "ZID", - "MFN", - "SOP", - "TPP", - "PDP", - "PQQ", - "GPR", - "GTP", - "CA6", - "DHE", - "SHT", - "F42", - "0Y1", - "MTQ", - "H2B", - "6FA", - "6HE", - "THB", - "CP3", - "SFG", - "CAJ", - "DCC", - "TD9", - "8PA", - "NDO", - "THY", - "N3T", - "MH0", - "FMI", - "AP0", - "GBI", - "UQ1", - "H4M", - "LZ6", - "FCX", - "NAJ", - "MDO", - "FAE", - "S0N", - "HBI", - "SAD", - "TDK", - "TDW", - "18W", - "BIO", - "UQ2", - "1C4", - "GPS", - "FED", - "NHQ", - "TQQ", - "XP8", - "2TY", - "G9R", - "ACO", - "TDP", - "UAH", - "U5P", - "ESG", - "FAO", - "7MQ", - "CND", - "D7K", - "8FL", - "CO6", - "PUB", - "HCC", - "SAE", - "AHE", - "4IK", - "Y7Y", - "488", - "TAP", - "RAW", - "DCA", - "BOB", - "NAI", - "TXE", - "HEC", - "BCR", - "MYA", - "HBL", - "P1H", - "01A", - "UQ6", - "ATA", - "NHD", - "B12", - "FAB", - "1HA", - "MCD", - "TYD", - "SAM", - "8JD", - "PLQ", - "GTD", - "UP2", - "0UM", - "NOP", - "GBX", - "COD", - "THD", - "NAH", - "NAE", - "CMC", - "4AB", - "SCA", - "8EO", - "ZOZ", - "BH4", - "OXK", - "MLC", - "LPA", - "ICY", - "GSM", - "HEA", - "1CP", - "1XE", - "GNB", - "JM5", - "XAX", - "P5F", - "H4Z", - "EEM", - "GDP", - "PLP", - "FFO", - "SH0", - "PNY", - "5GY", - "MQ8", - "EQ3", - "CO8", - "HSC", - "BSJ", - "MTE", - "CIC", - "SE8", - "PEB", - "TPZ", - "GTB", - "0AF", - "0Y2", - "R1T", - "MPL", - "01K", - "U25", - "CL0", - "HQE", - "RBF", - "FYN", - "CMX", - "THW", - "HAG", - "MEF", - "CL1", - "PXP", - "TAD", - "T5X", - "N01", - "1TP", - "TD8", - "MMP", - "K15", - "NAD", - "RFL", - "BTI", - "BCO", - "GSO", - "UQ5", - "GSB", - "0HG", - "3GC", - "NMX", - "THH", - "HEB", - "PNS", - "TOQ", - "F43", - "8Q1", - "8Z2", - "CAO", - "TPW", - "BCB", - "0Y0", - "LNC", + + assert len(interfaces) == 1 + interface = interfaces[0] + assert interface.system_id == "1abc__1__1.A--2.B" + assert interface.chain_1_residue_numbers == (1, 2, 3) + assert interface.chain_1_residue_indices == (0, 1, 2) + assert interface.chain_2_residue_numbers == (10, 11, 12) + assert interface.chain_2_residue_indices == (0, 1, 2) + assert interface.num_contact_residue_pairs == 3 + + +@pytest.mark.parametrize( + ("chain_length", "chain_type", "min_interface_residues"), + [ + (11, "polypeptide(L)", 3), + (12, "polyribonucleotide", 3), + (12, "polypeptide(L)", 4), + ], + ids=["short_chain", "non_protein_chain", "short_interface"], +) +def test_detect_protein_interfaces_applies_eligibility_filters( + chain_length: int, + chain_type: str, + min_interface_residues: int, +): + interfaces = detect_protein_interfaces( + _interface_test_atoms(), + pdb_id="1abc", + biounit_id="1", + chains={ + "A": _interface_test_chain([1, 2, 3]), + "B": _interface_test_chain( + [10, 11, 12], length=chain_length, chain_type=chain_type + ), }, + contact_radius=1.5, + min_interface_residues=min_interface_residues, ) - monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.ARTIFACTS", + + assert interfaces == [] + + +def test_protein_contacts_include_short_polypeptide_partners() -> None: + atoms = _interface_test_atoms() + chains = { + "A": _interface_test_chain([1, 2, 3]), + "B": _interface_test_chain([10, 11, 12], length=3), + } + spatial_index = BiounitSpatialIndex.from_atoms(atoms, 1.5) + + contacts = find_protein_chain_contacts( + atoms, + chains=chains, + contact_radius=1.5, + spatial_index=spatial_index, + ) + + assert set(contacts) == {("1.A", "2.B")} + assert ( + detect_protein_interfaces( + atoms, + pdb_id="1abc", + biounit_id="1", + chains=chains, + contact_radius=1.5, + min_chain_length=12, + spatial_index=spatial_index, + chain_contacts=contacts, + ) + == [] + ) + + +def test_interface_system_id_is_unordered_and_rejects_self_interfaces(): + assert interface_system_id("1ABC", "2", "2.B", "1.A") == interface_system_id( + "1abc", "2", "1.A", "2.B" + ) + with pytest.raises(ValueError, match="two distinct"): + interface_system_id("1abc", "2", "1.A", "1.A") + + +def _pinder_interface_entry(test_dir: Path, relative_path: str) -> Entry: + """Load one compact NextGen regression structure ported from Pinder.""" + return Entry.from_cif_file( + test_dir / "interfaces" / relative_path, + min_polymer_size=12, + interface_min_chain_length=12, + interface_min_residues=DEFAULT_MIN_INTERFACE_RESIDUES, + ) + + +def _assert_interface_residue_mappings(entry: Entry) -> None: + for interface in entry.interfaces: + assert interface.chain_1 < interface.chain_2 + for instance_chain, residue_numbers, residue_indices in ( + ( + interface.chain_1, + interface.chain_1_residue_numbers, + interface.chain_1_residue_indices, + ), + ( + interface.chain_2, + interface.chain_2_residue_numbers, + interface.chain_2_residue_indices, + ), + ): + asym_id = instance_chain.split(".", maxsplit=1)[1] + assert len(residue_numbers) >= DEFAULT_MIN_INTERFACE_RESIDUES + assert residue_indices == tuple( + entry.chains[asym_id].residues[number].index + for number in residue_numbers + ) + + +def test_pinder_7cm8_homodimer_interface_regression(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz", + ) + + assert [interface.system_id for interface in entry.interfaces] == [ + "7cm8__1__1.A--2.A" + ] + assert entry.interfaces[0].chain_1_residue_numbers == ( + entry.interfaces[0].chain_2_residue_numbers + ) + assert entry.interfaces[0].prodigy is not None + prodigy = entry.interfaces[0].prodigy + assert prodigy.intermolecular_contacts == 149 + assert prodigy.charged_charged_contacts == 12 + assert prodigy.charged_polar_contacts == 10 + assert prodigy.charged_apolar_contacts == 46 + assert prodigy.polar_polar_contacts == 0 + assert prodigy.apolar_polar_contacts == 22 + assert prodigy.apolar_apolar_contacts == 59 + assert prodigy.link_density == pytest.approx(0.06, abs=0.005) + assert prodigy.label == "BIO" + assert prodigy.probability_bio == pytest.approx(1.0) + _assert_interface_residue_mappings(entry) + + +def test_interface_only_annotation_preserves_ligand_assets( + test_dir: Path, tmp_path: Path, mock_alternative_datasets +) -> None: + mock_alternative_datasets("7cm8") + cif = test_dir / "interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz" + annotation = GetPlinderAnnotation(cif, "", save_folder=tmp_path) + first = annotation.annotate_interfaces() + assert first.num_rows == 1 + assert first.column("prodigy_label").to_pylist() == ["BIO"] + + entry_folder = tmp_path / "7cm8" + biounit_path = entry_folder / "entry_biounit_chains.parquet" + contact_columns = { + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + } + interface_biounits = pd.read_parquet(biounit_path) + assert contact_columns.isdisjoint(interface_biounits.columns) + assert "chain_num_contacting_proteins" in interface_biounits.columns + interface_path = entry_folder / "interfaces.parquet" + interface_bytes = interface_path.read_bytes() + ligand_table = annotation.annotate(include_interfaces=False) + assert ligand_table is not None + assert not ligand_table.empty + assert annotation.entry.interfaces == [] + assert interface_path.read_bytes() == interface_bytes + + ligand_annotation = tmp_path / "7cm8.parquet" + ligand_annotation.write_bytes(b"preserved ligand annotation") + ligand_sdf = entry_folder / "ligand_files/1.C.sdf" + ligand_sdf.parent.mkdir(exist_ok=True) + ligand_sdf.write_bytes(b"preserved canonical ligand") + metadata_path = entry_folder / "entry_metadata.parquet" + metadata_path.unlink() + ligand_biounits = pd.read_parquet(biounit_path) + assert contact_columns.issubset(ligand_biounits.columns) + pd.testing.assert_series_equal( + ligand_biounits.set_index(["entry_pdb_id", "biounit_id", "chain_instance"])[ + "chain_num_contacting_proteins" + ], + interface_biounits.set_index(["entry_pdb_id", "biounit_id", "chain_instance"])[ + "chain_num_contacting_proteins" + ], + ) + ligand_biounits["chain_num_contacting_proteins"] = 99 + ligand_biounits.drop(columns=list(contact_columns)).to_parquet( + biounit_path, index=False + ) + biounit_before = pd.read_parquet(biounit_path) + preserved = [ + ligand_annotation, + ligand_sdf, + entry_folder / "entry_chains.parquet", + entry_folder / "entry_source.parquet", + ] + before = {path: path.read_bytes() for path in preserved} + + second = annotation.annotate_interfaces() + + assert second.equals(first) + assert {path: path.read_bytes() for path in preserved} == before + biounit_after = pd.read_parquet(biounit_path) + assert contact_columns.isdisjoint(biounit_after.columns) + pd.testing.assert_frame_equal( + biounit_after.drop(columns="chain_num_contacting_proteins"), + biounit_before.drop(columns="chain_num_contacting_proteins"), + ) + protein_contacts = biounit_after["chain_num_contacting_proteins"] + contacting_chains = set(biounit_after.loc[protein_contacts.gt(0), "chain_instance"]) + assert contacting_chains == { + first.column("interface_chain_1")[0].as_py(), + first.column("interface_chain_2")[0].as_py(), + } + assert protein_contacts[protein_contacts.gt(0)].eq(1).all() + assert pd.read_parquet(metadata_path)["entry_pdb_id"].tolist() == ["7cm8"] + + +def test_pinder_7cma_label_asym_interface_regression(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz", + ) + + assert entry.chains["A"].auth_id == "A" + assert entry.chains["B"].auth_id == "C" + assert [interface.system_id for interface in entry.interfaces] == [ + "7cma__1__1.A--1.B" + ] + _assert_interface_residue_mappings(entry) + + +def test_interface_only_annotation_adds_missing_shared_chain_rows( + test_dir: Path, tmp_path: Path +) -> None: + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + annotation = GetPlinderAnnotation(cif, "", save_folder=tmp_path) + annotation.annotate_interfaces() + + entry_folder = tmp_path / "7cma" + chain_path = entry_folder / "entry_chains.parquet" + chains = pd.read_parquet(chain_path) + expected_chain_ids = set(chains["chain_asym_id"]) + chains.loc[chains["chain_asym_id"] == "A", "chain_auth_id"] = "preserved" + chains.loc[chains["chain_asym_id"] != "B"].to_parquet(chain_path, index=False) + biounit_path = entry_folder / "entry_biounit_chains.parquet" + biounits = pd.read_parquet(biounit_path) + expected_biounit_ids = set(biounits["chain_asym_id"]) + biounits.loc[biounits["chain_asym_id"] == "A", "chain_role"] = "ligand" + biounits.loc[biounits["chain_asym_id"] != "B"].to_parquet(biounit_path, index=False) + metadata_path = entry_folder / "entry_metadata.parquet" + metadata = pd.read_parquet(metadata_path).drop( + columns=[ + "entry_source_taxonomy_ids", + "entry_source_organism_names", + "entry_host_taxonomy_ids", + "entry_host_organism_names", + ] + ) + metadata["ligand_only_metadata"] = "preserved" + metadata.to_parquet(metadata_path, index=False) + + annotation.annotate_interfaces() + + repaired_chains = pd.read_parquet(chain_path) + repaired_biounits = pd.read_parquet(biounit_path) + repaired_metadata = pd.read_parquet(metadata_path) + assert set(repaired_chains["chain_asym_id"]) == expected_chain_ids + assert set(repaired_biounits["chain_asym_id"]) == expected_biounit_ids + assert repaired_chains.set_index("chain_asym_id").loc["A", "chain_auth_id"] == ( + "preserved" + ) + assert set( + repaired_biounits.loc[repaired_biounits["chain_asym_id"] == "A", "chain_role"] + ) == {"ligand"} + assert repaired_metadata["ligand_only_metadata"].tolist() == ["preserved"] + assert set(repaired_metadata).issuperset( { - "OTE", - "BNG", - "GYF", - "MES", - "HEX", - "PX2", - "2OP", - "UMQ", - "1PS", - "SIN", - "VX", - "C8E", - "ETF", - "GOL", - "CAC", - "O4B", - "MBO", - "9YU", - "PC8", - "OGA", - "PVO", - "CN6", - "PGR", - "DDR", - "AGA", - "33O", - "B3H", - "MPD", - "DTU", - "P03", - "CXS", - "QLB", - "KDO", - "3HR", - "DIO", - "THE", - "RG1", - "F09", - "HTG", - "SP5", - "BOX", - "CN3", - "L1P", - "DOX", - "MPO", - "TAM", - "1PG", - "543", - "7PE", - "FW5", - "PE5", - "TAR", - "LMT", - "DHJ", - "PX4", - "FJO", - "P25", - "P33", - "HT3", - "Y69", - "TRD", - "DMF", - "DTT", - "P4G", - "MRD", - "PGO", - "144", - "PGE", - "TCN", - "MYR", - "MAC", - "LMU", - "L3P", - "P22", - "TCE", - "BET", - "HTO", - "ETX", - "BAM", - "DTD", - "DAO", - "TRS", - "CE1", - "LUT", - "TOE", - "PEG", - "HP3", - "1PE", - "7PH", - "TLA", - "PE4", - "DKA", - "P2K", - "PA8", - "1EM", - "7I7", - "P6G", - "IPH", - "BE7", - "QGT", - "L4P", - "9JE", - "DMR", - "BDN", - "TMA", - "I6P", - "DD9", - "MC3", - "XPE", - "OP2", - "SOG", - "PG0", - "E4N", - "PD7", - "DET", - "NBN", - "PE7", - "CIT", - "HZA", - "N8E", - "BEN", - "32M", - "LI1", - "DR6", - "D12", - "P4C", - "LIN", - "BU1", - "C10", - "D22", - "CRC", - "2NV", - "CHT", - "CXE", - "XP4", - "PE8", - "DDQ", - "15P", - "L2P", - "PTD", - "148", - "EAP", - "12P", - "NHE", - "TBU", - "PIG", - "MGY", - "HSH", - "IHS", - "LAU", - "HAI", - "13P", - "PG5", - "DHB", - "FTT", - "3V3", - "SAR", - "ICI", - "3PG", - "PUT", - "LAC", - "SGM", - "NET", - "D1D", - "PG6", - "7PG", - "2JC", - "2DP", - "PQE", - "LMR", - "CPS", - "IOX", - "HSG", - "BXC", - "EPE", - "02U", - "MB3", - "L2C", - "DTV", - "BOG", - "NEX", - "PE3", - "PHQ", - "PE6", - "CE9", - "C14", - "CD4", - "SRT", - "GLV", - "BHG", - "I3C", - "DLA", - "ICT", - "TAU", - "RWB", - "LDA", - "PGF", - "7E8", - "HCA", - "QJE", - "7E9", - "BTB", - "SPZ", - "HED", - "PGQ", - "P1O", - "TEA", - "IMD", - "MP3", - "JDJ", - "HTH", - "V1J", - "6JZ", - "AUC", - "DEP", - "M2M", - "PG8", - "MBN", - "CAQ", - "B4T", - "HAE", - "P15", - "UND", - "9FO", - "DMI", - "XPA", - "PEP", - "TFA", - "HEZ", - "MLA", - "DRE", - "PEX", - "AKR", - "XAT", - "PLC", - "SPD", - "MLT", - "F4R", - "SPM", - "BGL", - "AAE", - "AE3", - "P3G", - "SPJ", - "CRY", - "PPI", - "PEU", - "MAE", - "PHB", - "DPG", - "B4X", - "OCT", - "ETE", - "BNZ", - "IHP", - "PMS", - "B3P", - "PQ9", - "3SY", - "AE4", - "CAD", - "2PE", - "OES", - "GVT", - "K12", - "PG4", - "EEE", - "SQU", - "D10", - "BCN", - "7N5", - "90A", - "ME2", - "KGN", - "16P", - "MLI", - "6PE", - "P4K", - "BEZ", - "PL9", - "HP6", - }, + "entry_source_taxonomy_ids", + "entry_source_organism_names", + "entry_host_taxonomy_ids", + "entry_host_organism_names", + } + ) + + +def test_pinder_6wwe_enumerates_all_three_interfaces(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "ww/pdb_00006wwe/pdb_00006wwe_xyz-enrich.cif.gz", + ) + + assert [interface.system_id for interface in entry.interfaces] == [ + "6wwe__1__1.A--1.B", + "6wwe__1__1.A--1.C", + "6wwe__1__1.B--1.C", + ] + _assert_interface_residue_mappings(entry) + + +def test_pinder_4wwi_heterodimer_interface_regression(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "ww/pdb_00004wwi/pdb_00004wwi_xyz-enrich.cif.gz", + ) + + assert [interface.system_id for interface in entry.interfaces] == [ + "4wwi__1__1.A--1.D", + "4wwi__2__1.B--1.E", + "4wwi__3__1.C--1.F", + ] + _assert_interface_residue_mappings(entry) + + +def test_pinder_7nsg_threefold_interface_regression(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "ns/pdb_00007nsg/pdb_00007nsg_xyz-enrich.cif.gz", + ) + + assert [interface.system_id for interface in entry.interfaces] == [ + "7nsg__1__1.A--1.B", + "7nsg__1__1.A--1.C", + "7nsg__1__1.B--1.C", + ] + _assert_interface_residue_mappings(entry) + + +def test_pinder_1bo0_monomer_has_no_protein_interface(test_dir: Path) -> None: + entry = _pinder_interface_entry( + test_dir, + "bo/pdb_00001bo0/pdb_00001bo0_xyz-enrich.cif.gz", ) + + assert entry.interfaces == [] + + +@pytest.mark.parametrize( + ("relative_path", "expected_instances", "expected_asym_ids"), + [ + ("bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz", 7, 7), + ("km/pdb_00007kmx/pdb_00007kmx_xyz-enrich.cif.gz", 840, 14), + # The deposited assembly applies four operators to all 13 asym IDs + # (52 raw instances), but the six potassium ions sit on the symmetry + # axes and every operator maps them onto themselves; build_biounit + # keeps one copy of each, leaving 34 instances (Pinder's Gemmi count). + ("a7/pdb_00002a79/pdb_00002a79_xyz-enrich.cif.gz", 34, 13), + ("rw/pdb_00006rw4/pdb_00006rw4_xyz-enrich.cif.gz", 125, 125), + ("y2/pdb_00002y26/pdb_00002y26_xyz-enrich.cif.gz", 120, 40), + ], +) +def test_pinder_biological_assembly_expansion_regression( + test_dir: Path, + relative_path: str, + expected_instances: int, + expected_asym_ids: int, +) -> None: + cif_file = read_mmcif_file(test_dir / "interfaces" / relative_path) + biounit = build_biounit(cif_file, "1") + instance_chains = set(str(value) for value in biounit.chain_id) + asym_ids = { + instance_chain.split(".", maxsplit=1)[1] for instance_chain in instance_chains + } + + assert len(instance_chains) == expected_instances + assert len(asym_ids) == expected_asym_ids + assert all( + instance_chain.split(".", maxsplit=1)[0].isdigit() + for instance_chain in instance_chains + ) + + +def test_empty_protein_interface_table_retains_release_schema(): + table = protein_interfaces_to_table([]) + + assert table.num_rows == 0 + assert table.schema.equals(INTERFACE_ANNOTATION_SCHEMA, check_metadata=False) + assert table.schema.metadata == { + MIN_INTERFACE_RESIDUES_METADATA_KEY: str( + DEFAULT_MIN_INTERFACE_RESIDUES + ).encode() + } + + +def test_protein_interface_table_freezes_custom_ingest_threshold(): + table = protein_interfaces_to_table([], min_interface_residues=11) + + assert table.schema.metadata == {MIN_INTERFACE_RESIDUES_METADATA_KEY: b"11"} + + +@pytest.mark.parametrize( + ("smiles", "expected_true"), + [ + ("OC1OC(O)C(O)C(O)C1O", "is_monosaccharide"), + ( + "OC1OC(O)C(O)C(O)C1OC2OC(O)C(O)C(O)C2O", + "is_oligosaccharide", + ), + ( + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", + "is_mononucleotide", + ), + ( + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](O)" + "[C@@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O", + "is_oligonucleotide", + ), + ("NCC(=O)O", "is_monopeptide"), + ("NCC(=O)NCC(=O)O", "is_oligopeptide"), + ], +) +def test_classify_ligand_polymer_classes_from_structure( + smiles: str, expected_true: str +) -> None: + classes = classify_ligand_polymer_classes(smiles) + + assert classes[expected_true] + family = expected_true.removeprefix("is_mono").removeprefix("is_oligo") + opposite = ( + f"is_oligo{family}" + if expected_true.startswith("is_mono") + else f"is_mono{family}" + ) + assert not classes[opposite] + + +def test_ligand_polymer_units_are_not_summed_across_disconnected_fragments() -> None: + classes = classify_ligand_polymer_classes("NCC(=O)O.NCC(=O)O") + + assert classes["is_monopeptide"] + assert not classes["is_oligopeptide"] + + +def test_multi_residue_ligand_sums_disconnected_resolved_saccharides() -> None: + nag = "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O" + classes = classify_ligand_polymer_classes( + nag, + resolved_smiles=f"{nag}.{nag}", + is_multi_residue=True, + ) + + assert not classes["is_monosaccharide"] + assert classes["is_oligosaccharide"] + + +def test_multi_residue_ligand_uses_richer_identity_for_rdkit() -> None: + nag = "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O" + ligand = Ligand( + ccd_code="NAG-NAG", + molecule_type="SACCHARIDE", + smiles=nag, + resolved_smiles=f"{nag}.{nag}", + residue_numbers=[1, 2], + ) + + ligand.set_rdkit() + + assert ligand.smiles == ligand.resolved_smiles + assert ligand.num_heavy_atoms == 2 * Chem.MolFromSmiles(nag).GetNumHeavyAtoms() + assert ligand.is_oligosaccharide + assert not ligand.is_monosaccharide + + partially_resolved = Ligand( + ccd_code="NAG-NAG", + molecule_type="SACCHARIDE", + smiles=nag, + resolved_smiles="CCO", + residue_numbers=[1, 2], + ) + partially_resolved.set_rdkit() + + assert partially_resolved.smiles == nag + assert partially_resolved.is_oligosaccharide + assert not partially_resolved.is_monosaccharide + + equal_size = Ligand( + ccd_code="LIG-LIG", + smiles="CC.O", + resolved_smiles="CCO", + residue_numbers=[1, 2], + ) + equal_size.set_rdkit() + + assert equal_size.smiles == "CCO" + + +def test_get_water_chain_ids_requires_all_chain_atoms_to_be_solvent(): + atoms = struc.AtomArray(6) + atoms.chain_id = np.array(["A", "A", "W", "W", "M", "M"]) + atoms.res_name = np.array(["ALA", "ALA", "HOH", "HOH", "HOH", "ALA"]) + + assert get_water_chain_ids(atoms) == {"W"} + + +def test_save_ligands_falls_back_to_biotite_without_rdkit_sanitization( + tmp_path, monkeypatch +): + atoms = struc.AtomArray(4) + atoms.chain_id = np.array(["A", "A", "B", "B"]) + atoms.res_id = np.array([1, 1, 2, 2]) + atoms.res_name = np.array(["LIG", "LIG", "OTH", "OTH"]) + atoms.atom_name = np.array(["C1", "N1", "O1", "C1"]) + atoms.element = np.array(["C", "N", "O", "C"]) + atoms.coord = np.array( + [ + [0.0, 0.0, 0.0], + [1.3, 0.0, 0.0], + [5.0, 0.0, 0.0], + [6.2, 0.0, 0.0], + ] + ) + atoms.bonds = struc.BondList(len(atoms)) + atoms.bonds.add_bond(0, 1, struc.BondType.AROMATIC_SINGLE) + atoms.bonds.add_bond(2, 3, struc.BondType.DOUBLE) monkeypatch.setattr( - "plinder.data.utils.annotations.ligand_utils.KINASE_INHIBITORS", - { - "4DF", - "2NR", - "36R", - "XJ0", - "S4Q", - "8BQ", - "79Y", - "ZOI", - "EBD", - "1JI", - "7AE", - "07Z", - "PZ4", - "0WM", - "JRQ", - "YD7", - "RMF", - "MZJ", - "LM4", - "XZN", - "3EY", - "GW7", - "469", - "2KD", - "H52", - "Z67", - "C5Z", - "P30", - "29Z", - "Y5D", - "EK9", - "YIR", - "MT3", - "1UK", - "74K", - "A9R", - "N4D", - "OJ5", - "78W", - "SBC", - "6UY", - "AWK", - "8GR", - "I2O", - "AAX", - "SU2", - "9XA", - "1EH", - "HK0", - "Q17", - "30K", - "I0A", - "6HH", - "E5J", - "T2O", - "FW3", - "8E1", - "5X4", - "EUX", - "MMH", - "L10", - "47X", - "SIQ", - "YEE", - "UNJ", - "ZRK", - "AMP", - "46C", - "R5D", - "86K", - "HCW", - "Q1Y", - "YIX", - "7GV", - "BI1", - "C6F", - "7DZ", - "8BS", - "6NP", - "C2V", - "4JZ", - "AFE", - "Q9B", - "4MK", - "NN5", - "0HD", - "X85", - "SCW", - "A3K", - "L09", - "2QT", - "FS8", - "1UJ", - "SS6", - "X6G", - "0VG", - "B7V", - "XL5", - "QX1", - "8FX", - "7VT", - "C85", - "63N", - "AVZ", - "IFC", - "4UT", - "6PF", - "DXM", - "7ZC", - "5BN", - "ZY6", - "R4V", - "AP2", - "UIW", - "54Z", - "F8I", - "OQM", - "C52", - "4VD", - "DBQ", - "1D1", - "TV4", - "NU6", - "EA7", - "X6B", - "KZJ", - "3UI", - "R73", - "6NC", - "0B0", - "SQM", - "VEH", - "X69", - "JGG", - "AFM", - "4RM", - "0JJ", - "6KC", - "1YZ", - "5JE", - "OOU", - "R1W", - "3QS", - "A8H", - "DO0", - "8UV", - "WI2", - "NBW", - "X40", - "CK9", - "J8S", - "2HW", - "85A", - "QUP", - "MHR", - "4CV", - "EZJ", - "P01", - "363", - "TID", - "CUR", - "EHB", - "S92", - "OQJ", - "Y8L", - "GUB", - "090", - "4Z8", - "28D", - "5W6", - "8GU", - "WB8", - "NQ2", - "J9D", - "I3K", - "1JC", - "QH1", - "EX9", - 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"X84", - "E1D", - "ZYT", - "N7W", - "V6B", - "2P5", - "IZZ", - "61K", - "SKE", - "SJX", - "39G", - "91H", - "1RQ", - "OXM", - "90E", - "8C5", - "Y56", - "IKD", - "H5K", - "70S", - "4ZJ", - "8MB", - "7XW", - "1OO", - "Q5Z", - "O1S", - "YT8", - "1Q4", - "67T", - "L8V", - "QUF", - "6GD", - "GK6", - "G3B", - "MFQ", - "55M", - "5I1", - "7YS", - "KD6", - "4LY", - "A3Q", - "0NV", - "5P8", - "RG4", - "PP0", - "5BE", - "65A", - "SB5", - "0S7", - "P3J", - "VEQ", - "T2F", - "1OC", - "1LB", - "FNI", - "1IF", - "0NU", - "9ID", - "PQB", - "6XK", - "NKE", - "960", - "2OO", - "4GU", - "L0E", - "7UX", - "DJH", - "CC3", - "8MT", - "ZYU", - "W49", - "7QU", - "RFZ", - "OU2", - "N76", - "N9Z", - "499", - "ZC3", - "O8W", - "QP4", - "NZF", - "V1Y", - "1IZ", - "LB7", - "Z84", - "AQY", - "M0Z", - "KWV", - "XA4", - "6XE", - "B11", - "TL7", - "IAQ", - "INR", - "KJV", - "SB0", - "YIT", - "9KI", - "D36", - "STU", - "3NV", - "UNQ", - "SJS", - "YDK", - "Q98", - "EX6", - "Z02", - "47I", - "3FP", - "1WU", - "81C", - "4ZG", - "0BX", - "6ZV", - "4Z5", - "OW6", - "7KU", - "4SP", - "W32", - "R6D", - "6Z7", - "PPI", - "CT9", - "GK5", - "LEV", - "6BE", - "8Q5", - "AM6", - "0ON", - "2A6", - "AQ2", - "FKO", - "RAJ", - "L9A", - "RRC", - "5JA", - "50V", - "IHP", - "N5R", - "W3I", - "P91", - "MMD", - "AUW", - "AWE", - "S9K", - "0O9", - "W9Z", - "G0H", - "FYW", - "SQB", - "YTP", - "A0H", - "R7W", - "6LQ", - "XBD", - "90B", - "7MY", - "3WK", - "O35", - "KRW", - "O1V", - "X62", - "4RB", - "A5G", - "OPW", - "0G2", - "2NS", - "3QY", - "LS3", - "X42", - "0UW", - "OV0", - "G95", - "1QK", - "2WH", - "59T", - "TWK", - "66P", - "NRM", - "320", - "U8J", - "T6X", - "SW8", - "FZW", - "PRC", - "QY8", - "3QT", - "JAU", - "IYZ", - "SQQ", - "QQM", - "IED", - "3YY", - "0TA", - "4KH", - "BEZ", - "NY0", - "PCG", - "YDI", - "C94", - "R39", - "T4O", - "ZS4", - "VRM", - "GMG", - "7X4", - "4DJ", - "9M3", - "R6I", - "ERW", - "OE5", - "RUT", - "V58", - "OH8", - "6BZ", - "Q6E", - "X43", - "X9M", - "QEW", - "2AN", - "4WE", - "3O8", - "58V", - "OD2", - "IER", - "LZ7", - "KRK", - "6K1", - "GIN", - "XL9", - "W3C", - "6E2", - "3GU", - "X5G", - "0VM", - "FBL", - "X35", - "YIY", - "3OA", - "ZAT", - "4E1", - "75X", - "UX2", - "QCR", - "RCH", - "FMJ", - "DD8", - "C9U", - "IGJ", - "OOO", - "NZS", - "X1N", - "X76", - "4R0", - "FCZ", - "ESW", - "QUU", - "GFJ", - "O1Y", - "1ST", - "B10", - "JWK", - "0NL", - "5I4", - "084", - "0F2", - "NZ8", - "GMW", - "E3U", - "3IP", - "FYH", - "E7M", - "KQW", - "6QX", - "N4N", - "81G", - "9ZS", - "L66", - "6JS", - "H3H", - "6DP", - "K3D", - "E6W", - "COM", - "X8G", - "L0Z", - "MI1", - "29B", - "HJ0", - "Y3M", - "0C0", - "924", - "QYT", - "F8E", - "E78", - "B98", - "3Q0", - "1IW", - "2AI", - "22L", - "3U5", - "4F2", - "71L", - "Z71", - "34O", - "LVL", - "B1L", - "4LH", - "U35", - "XOJ", - "2V3", - "3J7", - "P4G", - "E8D", - "GGY", - "8QE", - "UWM", - "FLL", - "L80", - "E4V", - "AJG", - "OOJ", - "WAU", - "YIW", - "11G", - "BRW", - "E5M", - "O19", - "0VH", - "TBS", - "6UX", - "HRZ", - "GK4", - "ZUO", - "B7R", - "YQT", - "0C4", - "LKT", - "529", - "HGH", - "35H", - "041", - "8KZ", - "L11", - "6C3", - "OSV", - "E2R", - "N45", - "353", - "XL6", - "RHH", - "8C1", - "AQ6", - "98G", - "396", - "6BU", - "WBI", - "EFV", - "PFO", - "PDS", - "M4X", - "VFA", - "H91", - "7XN", - "3UP", - "3U6", - "8RC", - "25Q", - "7CP", - "E75", - "8XH", - "R9P", - "T3B", - "RKD", - "ND2", - "985", - "KSK", - "RJ8", - "UCE", - "6ZG", - "KUV", - "X39", - "A7X", - "Q4J", - "3Q5", - "BW8", - "0CE", - "3XK", - "710", - "WHQ", - "12Z", - "7G6", - "KRJ", - "KWJ", - "2V2", - "1QM", - "R4L", - "0X2", - "0UJ", - "X3A", - "H7F", - "HHT", - "8ZZ", - "P78", - "63L", - "UCM", - "78L", - "YM4", - "GK3", - "L9S", - "SLS", - "63B", - "UGJ", - "2K0", - "Q9J", - "B4E", - "27Z", - "IKC", - "W3F", - "SJG", - "MPY", - "KSL", - "IPV", - "JIN", - "1J2", - "PKE", - "3EL", - "FAL", - "9K8", - "MMW", - "6QB", - "VRZ", - "CQ7", - "1Q3", - "B45", - "8M8", - "V7Y", - "I94", - "608", - "6R1", - "BYM", - "9VV", - "W4G", - "CQQ", - "859", - "9EO", - "1FM", - "7GG", - "GXH", - "UUB", - "RK8", - "E0S", - "0BZ", - "CFK", - "1SU", - "DYK", - "RKQ", - "8JC", - "5QM", - "FAP", - "D6W", - "PVT", - "39I", - "D23", - "H82", - "55J", - "7KX", - "HK5", - "3HT", - "W2K", - "BLZ", - "4US", - "0J8", - "IGS", - "FKL", - "62M", - "4YM", - "S5I", - "5U6", - "Y5Y", - "K8A", - "741", - "YPW", - "NZU", - "K7S", - "HB1", - "MJF", - "0NH", - "OSZ", - "HHL", - "M5J", - "GMQ", - "PY8", - "MLW", - "ZHY", - "H7L", - "GIK", - "X72", - "W3W", - "42K", - "1SW", - "JYM", - "TMU", - "L9L", - "5E1", - "LZ5", - "6FD", - "CWS", - "I74", - "KHQ", - "URW", - "TL0", - "5CP", - "UIM", - "F76", - "22K", - "G5K", - "IQB", - "RKH", - "HK3", - "LMR", - "3YR", - "8MN", - "V1G", - "ZXL", - "GSH", - "CKK", - "D5P", - "O1Z", - "6UI", - "MVE", - "SV8", - "Y27", - "XIY", - "K1E", - "GV0", - "64V", - "FPU", - "S1Z", - "OCG", - "N69", - "L8Y", - "H1K", - "AM9", - "0VU", - "5Q2", - "OWB", - "J72", - "KS1", - "LI9", - "UWP", - "VYP", - "OFI", - "2Q7", - "UMN", - "O98", - "X4G", - "085", - "J82", - "1B6", - "VSG", - "LGW", - "5W7", - "P2B", - "ZSO", - "03C", - "A1N", - "P2X", - "N7Q", - "QPP", - "630", - "774", - "PO6", - "U7E", - "3KC", - "F9Z", - "V84", - "N20", - "3K6", - "ML9", - "MIX", - "C70", - "5T1", - "MXE", - "3WJ", - "RQT", - "933", - "2SH", - "PGF", - "AN2", - "DB8", - "SCX", - "SQ9", - "HIZ", - "SO7", - "I39", - "LIC", - "6TS", - "325", - "KX0", - "LMM", - "EDD", - "7LI", - "4YV", - "0SV", - "JNO", - "CT6", - "G4J", - "FSE", - "R5S", - "MFR", - "O22", - "ZYV", - "FS7", - "84X", - "FLW", - "VYH", - "YK4", - "7GK", - "SC8", - "SLV", - "QNR", - "54E", - "18R", - "MTZ", - "UKI", - "8BY", - "24A", - "CQ0", - "76Q", - "YY6", - "1QJ", - "ICV", - "PKB", - "O1R", - "8AM", - "IIQ", - "KJQ", - "YM6", - "P5K", - "BDY", - "F8Y", - "2QU", - "4MG", - "1JV", - "B5T", - "O38", - "CJN", - "88A", - "MSQ", - "0KO", - "TVW", - "MYU", - "VK5", - "QUE", - "AM0", - "4EK", - "6K7", - "WAP", - "M54", - "4B7", - "274", - "3TA", - "A8Q", - "KHT", - "V25", - "0C7", - "071", - "SK8", - "MP7", - "5U5", - "E7N", - "LRS", - "M2Z", - "3RJ", - "PO5", - "15V", - "88C", - "B43", - "582", - "CQ6", - "6AF", - "L8D", - "AZ5", - "UOH", - "H6X", - "PXK", - "50R", - "IPW", - "FZL", - "79S", - "92D", - "5YS", - "LHZ", - "YW5", - "X2K", - "TKB", - "QWN", - "JYO", - "BX7", - "13J", - "V5E", - "6KD", - "X6D", - "685", - "19Z", - "N6U", - "A4W", - "WYF", - "SB6", - "3NW", - "4QV", - "E56", - "Q8W", - "L7I", - "HYM", - "N8S", - "YXT", - "404", - "84S", - "N66", - "RHW", - "68U", - "LI6", - "HYZ", - "05J", - "3JW", - "X9Y", - "N86", - "E8K", - "0B9", - "EU2", - "B49", - "M3Y", - "S7S", - "AK6", - "7MP", - "76P", - "L2G", - "6UH", - "MUH", - "SX7", - "6UG", - "9G5", - "R34", - "IDK", - "R49", - "LS2", - "6VL", - "4C9", - "5H7", - "92Q", - "AUT", - "DQO", - "Q6G", - "T4C", - "31S", - "Z04", - "26K", - "YSI", - "NSO", - "PFP", - "676", - "L9G", - "84U", - "E47", - "9NH", - "A7Q", - "62O", - "P4O", - "8MK", - "H2E", - "LOW", - "QGI", - "ZXC", - "QK0", + "plinder.data.annotations.cif_utils.atoms_to_rdkit_mol", + lambda _atoms: (_ for _ in ()).throw(ValueError("cannot sanitize")), + ) + + save_ligands(atoms, ["A"], tmp_path) + + saved = struc.io.mol.get_structure(struc.io.mol.SDFile.read(tmp_path / "A.sdf")) + assert saved.array_length() == 2 + assert np.allclose(saved.coord, atoms.coord[:2]) + assert not (tmp_path / "B.sdf").exists() + + +def test_entry_validation_accepts_missing_optional_wwpdb_metrics(): + entry = { + "PDB-resolution": "2.5", + "PDB-Rfree": "0.25", + "PDB-R": "0.20", + "clashscore": None, + } + validation = SimpleNamespace( + getValidationXML=lambda: SimpleNamespace(getEntry=lambda: entry), + getReflectionsResolution=lambda: 2.4, + getMeanIOverSigIObs=lambda: ".", + countAtoms=lambda: 100, + calcMolProbityOverallScore=lambda: 1.5, + calcMeanStructureBFactor=lambda: 20.0, + calcMedianStructureBFactor=lambda: 18.0, + getResolution=lambda: 2.5, + ) + + result = EntryValidation.from_entry(validation) + + assert result.clashscore is None + assert result.meanI_over_sigI_obs is None + + +def test_entry_validation_accepts_unavailable_crystallographic_metrics(): + entry = { + "PDB-resolution": "NotAvailable", + "PDB-Rfree": "NotAvailable", + "PDB-R": "NotAvailable", + "clashscore": None, + } + validation = SimpleNamespace( + getValidationXML=lambda: SimpleNamespace(getEntry=lambda: entry), + getReflectionsResolution=lambda: 2.4, + getMeanIOverSigIObs=lambda: None, + countAtoms=lambda: 100, + calcMolProbityOverallScore=lambda: 1.5, + calcMeanStructureBFactor=lambda: 20.0, + calcMedianStructureBFactor=lambda: 18.0, + getResolution=lambda: (_ for _ in ()).throw(KeyError("refine")), + ) + + result = EntryValidation.from_entry(validation) + + assert np.isnan(result.r) + assert np.isnan(result.rfree) + assert np.isnan(result.resolution) + assert np.isnan(result.pdbx_resolution) + + +def test_crystal_contact_fraction_is_undefined_without_heavy_atoms(): + from plinder.data.annotations.aggregate_annotations import System + from plinder.data.annotations.ligand_utils import Ligand + + ligand = Ligand(num_heavy_atoms=0) + system = System( + pdb_id="1abc", + biounit_id="1", + receptor_type="protein", + ligands=[ligand], + ) + + assert ligand.fraction_atoms_with_crystal_contacts is None + assert system.fraction_atoms_with_crystal_contacts is None + + +def test_known_artifact_preflight_is_conservative(monkeypatch): + monkeypatch.setattr( + "plinder.data.annotations.ligand_utils._get_ccd_smiles", + lambda code: {"OHX": "[OH-]", "LIG": "CCNCC"}.get(code), + ) + + assert is_known_artifact_ligand(["GOL"], {ccd_components("GOL")}) + # UNX is a dummy placeholder (DUM was retired -> UNX; obsolete, never ingested) + assert is_known_artifact_ligand(["UNX"], set()) + assert is_known_artifact_ligand(["OHX"], set()) + assert not is_known_artifact_ligand(["LIG"], set()) + assert not is_known_artifact_ligand(["OHX", "OHX"], set()) + # a listed composite matches whatever order its residues were traversed in + listed = {ccd_components("PEG-LIG")} + assert is_known_artifact_ligand(["LIG", "PEG"], listed) + assert is_known_artifact_ligand(["PEG", "LIG"], listed) + assert not is_known_artifact_ligand(["PEG"], listed) + + +def test_biounit_spatial_index_expands_hits_to_complete_residues(): + atoms = struc.AtomArray(6) + atoms.chain_id = np.array(["1.A", "1.A", "1.B", "1.B", "1.A", "1.A"]) + atoms.res_id = np.array([1, 1, 1, 1, 2, 2]) + atoms.coord = np.array( + [ + [0.0, 0.0, 0.0], + [2.0, 0.0, 0.0], + [10.0, 0.0, 0.0], + [11.0, 0.0, 0.0], + [20.0, 0.0, 0.0], + [21.0, 0.0, 0.0], + ] + ) + atoms.bonds = struc.BondList(len(atoms)) + atoms.bonds.add_bond(0, 1, struc.BondType.SINGLE) + atoms.bonds.add_bond(1, 2, struc.BondType.DOUBLE) + atoms.bonds.add_bond(4, 5, struc.BondType.TRIPLE) + spatial_index = BiounitSpatialIndex.from_atoms(atoms, max_radius=3.0) + + assert np.array_equal( + spatial_index.atom_indices_for_chain("1.A"), + np.array([0, 1, 4, 5]), + ) + assert np.array_equal( + spatial_index.complete_residue_indices_near(atoms.coord[[0]], radius=0.5), + np.array([0, 1]), + ) + selected_indices = np.array([0, 1, 4, 5]) + expected = atoms[selected_indices] + actual = spatial_index.take_atoms(atoms, selected_indices, include_bonds=True) + assert np.array_equal(actual.coord, expected.coord) + for category in atoms.get_annotation_categories(): + assert np.array_equal( + actual.get_annotation(category), expected.get_annotation(category) + ) + assert actual.bonds is not None + assert expected.bonds is not None + assert np.array_equal(actual.bonds.as_array(), expected.bonds.as_array()) + assert ( + spatial_index.take_atoms(atoms, selected_indices, include_bonds=False).bonds + is None + ) + + +def test_deferred_ions_are_retained_only_when_they_can_join_a_primary_system(): + from plinder.data.annotations.ligand_utils import Ligand + from plinder.data.annotations.protein_utils import Chain + + def chain(asym_id: str, chain_type: str) -> Chain: + return Chain( + asym_id=asym_id, + auth_id=asym_id, + entity_id=asym_id, + chain_type_str=chain_type, + residues={}, + length=100, + num_unresolved_residues=100, + ) + + entry = Entry( + pdb_id="1abc", + chains={ + "A": chain("A", "polypeptide(L)"), + "B": chain("B", "non-polymer"), + "C": chain("C", "non-polymer"), + "D": chain("D", "non-polymer"), }, + ligand_like_chains={ + "B": "non-polymer", + "C": "non-polymer", + "D": "non-polymer", + }, + ) + primary = Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id="B", + instance=1, + ccd_code="LIG", + molecule_type="SMALLMOLECULE", + bird_id="", + smiles="CCNCC", + residue_numbers=[1], + neighboring_residues={"1.A": [1, 2, 3]}, + ) + atoms = struc.AtomArray(6) + atoms.chain_id = np.array(["1.A", "1.A", "1.A", "1.B", "1.C", "1.D"]) + atoms.res_id = np.array([1, 2, 3, 1, 1, 1]) + atoms.coord = np.array( + [ + [0.0, 0.0, 0.0], + [0.0, 1.0, 0.0], + [0.0, 2.0, 0.0], + [0.0, 0.0, 1.0], + [0.0, 0.0, 2.0], + [50.0, 0.0, 0.0], + ] + ) + spatial_index = BiounitSpatialIndex.from_atoms(atoms, max_radius=10.0) + + assert entry._connected_deferred_ligand_chains( + atoms, + spatial_index, + [primary], + {"1.C", "1.D"}, + min_shared_pocket_members=3, + neighboring_residue_threshold=6.0, + interaction_search_threshold=10.0, + ) == {"1.C"} + + +@pytest.mark.parametrize( + "chain_types, expected", + [ + (["polypeptide(L)"], "protein"), + (["polydeoxyribonucleotide"], "dna"), + (["polyribonucleotide"], "rna"), + (["polypeptide(L)", "polyribonucleotide"], "protein+rna"), + ( + ["polydeoxyribonucleotide/polyribonucleotide hybrid"], + "dna+rna", + ), + ], +) +def test_receptor_type_classification(chain_types, expected): + assert get_receptor_type(chain_types) == expected + + +def test_chain_from_cif_data_nucleotides(cif_8ufz): + """Test Chain.from_cif_data assigns correct one-letter codes and chem_types for DNA. + + 8ufz chain A is a 16-nt DNA strand (DA, DT, DC, DG residues). + """ + import biotite.structure.io.pdbx as pdbx + from biotite.structure import filter_heavy + + from plinder.data.annotations.cif_utils import read_mmcif_file + from plinder.data.annotations.protein_utils import Chain, get_seqres_from_cif + + cif_obj = read_mmcif_file(cif_8ufz) + block = list(cif_obj.values())[0] + atoms = pdbx.get_structure( + cif_obj, model=1, use_author_fields=False, include_bonds=True + ) + atoms = atoms[filter_heavy(atoms)] + seqres = get_seqres_from_cif(block) + + chain_a_atoms = atoms[atoms.chain_id == "A"] + chain = Chain.from_cif_data( + asym_id="A", + block=block, + atoms=chain_a_atoms, + seqres_length=len(seqres.get("A", "")), ) + expected_seq = "AATAAAAGCGGAAGTG" + actual_seq = "".join( + chain.residues[r].one_letter_code for r in sorted(chain.residues) + ) + assert actual_seq == expected_seq, ( + f"DNA sequence mismatch: got '{actual_seq}', expected '{expected_seq}'" + ) + + for resnum, residue in chain.residues.items(): + assert residue.chem_type == "DNA Linking", ( + f"Residue {residue.name} at {resnum}: expected 'DNA Linking', got '{residue.chem_type}'" + ) -def test_ccd_name_sorter(): - assert sort_ccd_codes({"G", "G25", "CPG", "5GP"}) == ["CPG", "G25", "G", "5GP"] + +def test_chain_from_cif_data_preserves_author_residue_ids(): + block = pdbx.CIFBlock() + block["atom_site"] = pdbx.CIFCategory( + { + "label_asym_id": ["A", "A"], + "label_seq_id": ["1", "2"], + "auth_asym_id": ["X", "X"], + "auth_seq_id": ["101", "101"], + "pdbx_PDB_ins_code": [".", "A"], + } + ) + atoms = struc.AtomArray(2) + atoms.chain_id = ["A", "A"] + atoms.res_id = [1, 2] + atoms.res_name = ["ALA", "GLY"] + + chain = Chain.from_cif_data( + asym_id="A", + block=block, + atoms=atoms, + seqres_length=2, + entity_id="1", + chain_type_str="polypeptide(L)", + ) + + assert chain.auth_id == "X" + assert chain.residues[1].auth_number == "101" + assert chain.residues[1].insertion_code == "." + assert chain.residues[2].auth_number == "101" + assert chain.residues[2].insertion_code == "A" def test_covalent_linkage(cif_1qz5): @@ -6322,17 +921,67 @@ def test_covalent_linkage(cif_1qz5): ) -def test_find_missing_residues(cif_2y4i_system): - actual = annotate_interface_gaps( - cif_2y4i_system, protein_chains=None, ligand_chains=None - )["ligand_interface_gap_annotation"][("C", "A")] - expected = { - "interface_atom_gaps_4A": 5, - "interface_atom_gaps_8A": 39, - "missing_interface_residues_4A": 0, - "missing_interface_residues_8A": 0, - } - assert actual == expected +# link format: "auth_seq:comp:label_asym:label_seq:atom" (asym id at index 2) +@pytest.mark.parametrize( + "covalent, ligand_asym_id, neighboring, expected", + [ + # 2-letter asym (common once an entry has >26 chains) must be found, + # emitted as receptor__ligand โ€” silently dropped by character iteration. + ( + {"covale": [("1:LIG:AA:.:C1", "50:CYS:B:50:SG")]}, + "AA", + {"B"}, + {"50:CYS:B:50:SG__1:LIG:AA:.:C1"}, + ), + # single-character asym still works + ( + {"covale": [("1:LIG:C:.:C1", "50:CYS:A:50:SG")]}, + "C", + {"A"}, + {"50:CYS:A:50:SG__1:LIG:C:.:C1"}, + ), + # covale not involving the ligand -> ignored + ( + {"covale": [("1:LIG:AA:.:C1", "50:CYS:B:50:SG")]}, + "ZZ", + {"B"}, + set(), + ), + # ligand-ligand covale (no receptor neighbour) -> ignored + ( + {"covale": [("1:L1:AA:.:C", "2:L2:AB:.:N")]}, + "AA", + {"B"}, + set(), + ), + # ligand "AB" is not in this A<->C bond; a shared character ("A") must + # not fabricate a spurious linkage. + ( + {"covale": [("1:XXX:A:1:C", "2:YYY:C:2:N")]}, + "AB", + {"C"}, + set(), + ), + ], + ids=[ + "multichar-found", + "singlechar-found", + "not-ligand", + "ligand-ligand", + "shared-char-false-positive", + ], +) +def test_extract_ligand_links_matches_whole_asym_ids( + covalent, ligand_asym_id, neighboring, expected +): + """Covalent-linkage matching compares whole asym ids, so a shared character + neither drops a real multi-character linkage nor fabricates a spurious one.""" + assert ( + extract_ligand_links_to_neighbouring_chains( + covalent, ligand_asym_id, neighboring, link_type="covale" + ) + == expected + ) def test_short_noncov_peptide_detection(cif_6i41, mock_alternative_datasets): @@ -6342,6 +991,32 @@ def test_short_noncov_peptide_detection(cif_6i41, mock_alternative_datasets): ) plinder_anno.annotate() df = plinder_anno.annotated_df + chain_file = entry_dir / "6i41" / "entry_chains.parquet" + assert chain_file.is_file() + chain_df = pd.read_parquet(chain_file) + assert chain_df["chain_type"].str.lower().str.contains("polypeptide").all() + biounit_chain_df = pd.read_parquet( + entry_dir / "6i41" / "entry_biounit_chains.parquet" + ) + assert set(biounit_chain_df["chain_role"]) == { + "ligand", + "receptor", + "water", + } + assert not biounit_chain_df.duplicated( + [ + "entry_pdb_id", + "biounit_id", + "chain_instance", + ] + ).any() + source_df = pd.read_parquet(entry_dir / "6i41" / "entry_source.parquet") + assert source_df["entry_pdb_id"].tolist() == ["6i41"] + assert ( + source_df[["source_mmcif_major_revision", "source_mmcif_minor_revision"]] + .notna() + .all(axis=None) + ) assert len(df) == 1 assert df["ligand_is_covalent"].sum() == 0 assert set(df.ligand_ccd_code.to_list()) == {"LYS-ALA-ASP-THR-THR-THR-PRO"} @@ -6349,16 +1024,680 @@ def test_short_noncov_peptide_detection(cif_6i41, mock_alternative_datasets): assert df["ligand_protein_chains_auth_id"].drop_duplicates().to_list() == [["A"]] -def test_synthetic_noncov_peptide_detection(cif_6u6k, mock_alternative_datasets): +def test_entry_ignores_external_mappings_for_absent_chains( + cif_6i41, mock_alternative_datasets, monkeypatch +): + entry_dir = mock_alternative_datasets("6i41") + monkeypatch.setattr( + "plinder.data.annotations.aggregate_annotations.get_chain_external_mappings", + lambda _block: {"P": []}, + ) + + entry = Entry.from_cif_file(cif_6i41, save_folder=entry_dir) + + assert "P" not in entry.chains + + +@pytest.mark.parametrize( + "min_polymer_size,expect_ligand", + [(12, False), (20, True)], + ids=["threshold_12_peptide_is_receptor", "threshold_20_peptide_is_ligand"], +) +def test_peptide_ligand_threshold( + cif_6u6k, + mock_alternative_datasets, + min_polymer_size, + expect_ligand, +): + """6u6k: 13-residue synthetic peptide (chain B). + + With min_polymer_size=12, the peptide is receptor (13 >= 12) โ†’ no systems. + With min_polymer_size=20, the peptide is ligand (13 < 20) โ†’ system created. + """ entry_dir = mock_alternative_datasets("6u6k") - plinder_anno = GetPlinderAnnotation(cif_6u6k, "", save_folder=entry_dir) - plinder_anno.annotate() - df = plinder_anno.annotated_df - assert len(df) == 1 - assert df["ligand_is_covalent"].sum() == 0 - assert set(df.ligand_ccd_code.to_list()) == { - "ACE-TRP-TRP-ILE-ILE-PRO-ALY-VAL-LYS-ALY-GLY-CYS-NH2" + stale_ligand_dir = entry_dir / "6u6k" / "ligand_files" + stale_ligand_dir.mkdir(parents=True) + (stale_ligand_dir / "stale.sdf").touch() + entry = Entry.from_cif_file( + cif_6u6k, save_folder=entry_dir, min_polymer_size=min_polymer_size + ) + if expect_ligand: + assert len(entry.systems) == 1 + assert not (stale_ligand_dir / "stale.sdf").exists() + lig = entry.systems[list(entry.systems.keys())[0]].ligands[0] + assert lig.ccd_code == "ACE-TRP-TRP-ILE-ILE-PRO-ALY-VAL-LYS-ALY-GLY-CYS-NH2" + # Ligand-like and protein-interface membership are independent: this + # 13-residue peptide is still a valid interface chain at the fixed + # 12-residue protein-interface threshold. + assert entry.chains["B"].holo + assert "B" in entry.ligand_like_chains + else: + assert len(entry.systems) == 0, ( + f"13-residue peptide should be receptor with min_polymer_size={min_polymer_size}" + ) + assert entry.interfaces + assert not stale_ligand_dir.exists() + + +def test_annotation_without_systems_writes_shared_sidecars(monkeypatch, tmp_path): + validation_calls = [] + + class EmptyEntry: + pdb_id = "1abc" + systems: dict[str, object] = {} + interfaces: list[object] = [] + + def set_validation(self, validation, cif): + validation_calls.append((validation, cif)) + + def metadata_to_df(self): + return pd.DataFrame({"entry_pdb_id": [self.pdb_id]}) + + monkeypatch.setattr( + Entry, + "from_cif_file", + lambda *_args, **_kwargs: EmptyEntry(), + ) + annotation = GetPlinderAnnotation( + Path("1abc.cif"), + Path("1abc_validation.xml.gz"), + save_folder=tmp_path, + ) + writes = [] + monkeypatch.setattr( + annotation, + "_write_shared_sidecars", + lambda path, table, *, replace_interfaces: writes.append( + ( + path, + table.num_rows, + replace_interfaces, + ) + ), + ) + + assert annotation.annotate() is None + assert validation_calls == [ + (Path("1abc_validation.xml.gz"), Path("1abc.cif")), + ] + assert writes == [(tmp_path / "1abc", 0, True)] + + +def test_interface_only_annotation_materializes_normalized_tables( + cif_6u6k, + mock_alternative_datasets, +) -> None: + save_root = mock_alternative_datasets("6u6k") + annotation = GetPlinderAnnotation( + cif_6u6k, + "", + save_folder=save_root, + min_polymer_size=12, + ) + + ligand_rows = annotation.annotate() + + assert ligand_rows is not None and ligand_rows.empty + entry_dir = save_root / "6u6k" + interfaces = pd.read_parquet(entry_dir / "interfaces.parquet") + assert interfaces["system_id"].str.startswith("6u6k__").all() + assert interfaces["interface_chain_1_residue_numbers"].map(len).min() >= 3 + assert interfaces["interface_chain_2_residue_numbers"].map(len).min() >= 3 + metadata = pd.read_parquet(entry_dir / "entry_metadata.parquet") + assert metadata["entry_pdb_id"].tolist() == ["6u6k"] + chains = pd.read_parquet(entry_dir / "entry_chains.parquet") + assert set(chains["chain_asym_id"]) == {"A", "B"} + assert not chains["chain_is_ligand_like"].any() + + +def test_entry_drops_systems_without_a_proper_ligand() -> None: + from plinder.data.annotations.ligand_utils import Ligand + from plinder.data.annotations.protein_utils import Chain + + receptor = Chain( + asym_id="A", + auth_id="A", + entity_id="1", + chain_type_str="polypeptide(L)", + residues={}, + length=100, + num_unresolved_residues=100, + ) + + def ligand(asym_id: str, *, is_ion: bool = False, is_artifact: bool = False): + return Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id=asym_id, + instance=1, + ccd_code="NA" if is_ion else "GOL" if is_artifact else "LIG", + molecule_type="SMALLMOLECULE", + bird_id="", + smiles="[Na+]" if is_ion else "CCO", + residue_numbers=[1], + neighboring_residues={"1.A": [1, 2, 3]}, + is_ion=is_ion, + is_artifact=is_artifact, + ) + + for nonproper in ( + ligand("B", is_ion=True), + ligand("B", is_artifact=True), + ): + entry = Entry(pdb_id="1abc", chains={"A": receptor}) + entry.set_systems({nonproper.id: nonproper}) + assert entry.systems == {} + + proper = ligand("B") + ion = ligand("C", is_ion=True) + entry = Entry(pdb_id="1abc", chains={"A": receptor}) + entry.set_systems({item.id: item for item in (proper, ion)}) + + assert len(entry.systems) == 1 + retained = next(iter(entry.systems.values())) + assert retained.system_type == "holo" + assert {item.ccd_code for item in retained.ligands} == {"LIG", "NA"} + + +def test_biounit_membership_counts_standalone_ligand_contacts() -> None: + atoms = struc.AtomArray(3) + atoms.coord = np.array([[0.0, 0.0, 0.0], [2.0, 0.0, 0.0], [3.0, 0.0, 0.0]]) + atoms.chain_id = np.array(["1.A", "1.I", "1.G"]) + atoms.res_id = np.array([1, 1, 1]) + atoms.res_name = np.array(["ALA", "ZN", "GOL"]) + atoms.atom_name = np.array(["CA", "ZN", "C1"]) + atoms.element = np.array(["C", "ZN", "C"]) + chains = { + asym_id: Chain( + asym_id=asym_id, + auth_id=asym_id, + entity_id=asym_id, + chain_type_str=chain_type, + residues={}, + length=1, + num_unresolved_residues=0, + ) + for asym_id, chain_type in { + "A": "polypeptide(L)", + "I": "non-polymer", + "G": "non-polymer", + }.items() } + entry = Entry( + pdb_id="1abc", + chains=chains, + ligand_like_chains={"I": "non-polymer", "G": "non-polymer"}, + biounit_chain_ids={"1": ["1.A", "1.I", "1.G"]}, + ) + entry._record_biounit_ligand_contact_counts( + atoms, + "1", + BiounitSpatialIndex.from_atoms(atoms, 6.0), + monoatomic_ion_asym_ids={"I"}, + known_artifact_asym_ids={"G"}, + contact_threshold=6.0, + ) + + membership = entry.biounit_chains_to_df().set_index("chain_instance") + assert membership.loc["1.A", "chain_num_contacting_ions"] == 1 + assert membership.loc["1.A", "chain_num_contacting_artifacts"] == 1 + assert membership.loc["1.A", "chain_num_contacting_other_ligands"] == 0 + + +def test_empty_ligand_biounit_table_keeps_contact_schema() -> None: + entry = Entry(pdb_id="1abc") + entry._ligand_contacts_requested = True + + membership = entry.biounit_chains_to_df() + + assert membership.empty + assert { + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + }.issubset(membership.columns) + + +def test_biounit_membership_records_protein_contact_counts() -> None: + entry = Entry( + pdb_id="1abc", + biounit_chain_ids={"1": ["1.A", "1.B", "1.C"]}, + ) + entry._record_biounit_protein_contact_counts( + "1", + { + ("1.A", "1.B"): {(1, 2)}, + ("1.A", "1.C"): {(1, 3)}, + }, + ) + + membership = entry.biounit_chains_to_df().set_index("chain_instance") + + assert membership["chain_num_contacting_proteins"].to_dict() == { + "1.A": 2, + "1.B": 1, + "1.C": 1, + } + + +def test_empty_interface_biounit_table_keeps_protein_contact_schema() -> None: + entry = Entry(pdb_id="1abc") + entry._protein_contacts_requested = True + + membership = entry.biounit_chains_to_df() + + assert membership.empty + assert "chain_num_contacting_proteins" in membership.columns + + +def test_biounit_membership_preserves_serialized_contact_counts() -> None: + entry = Entry( + pdb_id="1abc", + biounit_chain_ids={"1": ["1.A"]}, + biounit_ligand_contact_counts={ + "1": { + "1.A": { + "ions": 1, + "artifacts": 2, + "other_ligands": 3, + } + } + }, + biounit_protein_contact_counts={"1": {"1.A": 2}}, + ) + restored = Entry.model_validate_json(entry.model_dump_json()) + + membership = restored.biounit_chains_to_df().set_index("chain_instance") + + assert membership.loc["1.A", "chain_num_contacting_ions"] == 1 + assert membership.loc["1.A", "chain_num_contacting_artifacts"] == 2 + assert membership.loc["1.A", "chain_num_contacting_other_ligands"] == 3 + assert membership.loc["1.A", "chain_num_contacting_proteins"] == 2 + + +def test_entry_never_groups_ligands_across_biological_assemblies() -> None: + from plinder.data.annotations.ligand_utils import Ligand + from plinder.data.annotations.protein_utils import Chain + + receptor = Chain( + asym_id="A", + auth_id="A", + entity_id="1", + chain_type_str="polypeptide(L)", + residues={}, + length=100, + num_unresolved_residues=100, + ) + + def ligand(biounit_id: str, asym_id: str) -> Ligand: + return Ligand( + pdb_id="1abc", + biounit_id=biounit_id, + asym_id=asym_id, + instance=1, + ccd_code="LIG", + molecule_type="SMALLMOLECULE", + bird_id="", + smiles="CCO", + residue_numbers=[1], + neighboring_residues={"1.A": [1, 2, 3]}, + ) + + ligands = [ + ligand(biounit_id, asym_id) + for biounit_id in ("1", "2") + for asym_id in ("B", "C") + ] + entry = Entry(pdb_id="1abc", chains={"A": receptor}) + entry.set_systems({item.id: item for item in ligands}) + + assert len(entry.systems) == 2 + assert {system.biounit_id for system in entry.systems.values()} == {"1", "2"} + for system in entry.systems.values(): + assert {item.biounit_id for item in system.ligands} == {system.biounit_id} + assert len(system.ligand_chains) == len(set(system.ligand_chains)) == 2 + + +@pytest.mark.parametrize("failures", [[], ["2", "3"]]) +def test_entry_metadata_preserves_assembly_failures(failures, tmp_path) -> None: + entry = Entry(pdb_id="1abc", failed_assembly_ids=failures) + restored = Entry.model_validate(entry.model_dump()) + metadata = restored.metadata_to_df() + assert metadata.loc[0, "entry_failed_assembly_ids"] == failures + assert "entry_failed_assembly_ids" not in restored.to_df().columns + path = tmp_path / "entry_metadata.parquet" + metadata.to_parquet(path, index=False) + assert ( + pd.read_parquet(path).loc[0, "entry_failed_assembly_ids"].tolist() == failures + ) + + +def test_entry_metadata_keeps_validation_columns_without_a_report() -> None: + metadata = Entry(pdb_id="1abc").metadata_to_df() + validation_columns = { + *(f"entry_validation_{name}" for name in EntryValidation.model_fields), + "entry_validation_r_minus_rfree", + "entry_pass_validation_criteria", + } + + assert validation_columns.issubset(metadata.columns) + assert metadata[list(validation_columns)].isna().all().all() + + +@pytest.mark.parametrize("failures", [[], ["hydrogen_bond", "water_bridge"]]) +def test_ligand_annotation_preserves_interaction_failures( + failures, tmp_path, monkeypatch +) -> None: + monkeypatch.setattr("plinder.data.annotations.ligand_utils.BINDING_AFFINITY", {}) + ligand = Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id="L", + instance=1, + failed_interaction_types=failures, + ) + chain = Chain( + asym_id="L", + auth_id="L", + entity_id="1", + chain_type_str="non-polymer", + residues={}, + length=1, + num_unresolved_residues=0, + ) + restored = Ligand.model_validate(ligand.model_dump()) + annotation = restored.format({"L": chain}) + assert annotation["ligand_failed_interaction_types"] == failures + assert annotation["ligand_num_interactions"] == 0 + path = tmp_path / "annotation.parquet" + pd.DataFrame([annotation]).to_parquet(path, index=False) + assert ( + pd.read_parquet(path).loc[0, "ligand_failed_interaction_types"].tolist() + == failures + ) + + +def test_entry_validation_skips_chains_outside_retained_systems( + monkeypatch, tmp_path +) -> None: + from types import SimpleNamespace + + from plinder.data.annotations.aggregate_annotations import System + from plinder.data.annotations.ligand_utils import Ligand + from plinder.data.annotations.protein_utils import Chain + + def chain(asym_id: str, chain_type: str) -> Chain: + return Chain( + asym_id=asym_id, + auth_id=asym_id, + entity_id=asym_id, + chain_type_str=chain_type, + residues={}, + length=100, + num_unresolved_residues=100, + ) + + chains = { + "A": chain("A", "polypeptide(L)"), + "B": chain("B", "non-polymer"), + "R": chain("R", "polypeptide(L)"), + "U": chain("U", "non-polymer"), + } + ligand = Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id="B", + instance=1, + ccd_code="LIG", + molecule_type="SMALLMOLECULE", + bird_id="", + smiles="CCNCC", + residue_numbers=[1], + neighboring_residues={"1.A": [1, 2, 3]}, + ) + system = System( + pdb_id="1abc", + biounit_id="1", + ligands=[ligand], + receptor_type="protein", + ) + entry = Entry( + pdb_id="1abc", + determination_method="X-RAY DIFFRACTION", + chains=chains, + ligand_like_chains={"B": "non-polymer", "U": "non-polymer"}, + systems={system.id: system}, + ) + validation_path = tmp_path / "validation.xml.gz" + validation_path.touch() + validated: list[str] = [] + + monkeypatch.setattr( + "PDBValidation.ValidationFactory.ValidationFactory", + lambda *_args, **_kwargs: SimpleNamespace(getValidation=lambda: object()), + ) + monkeypatch.setattr( + "plinder.data.annotations.aggregate_annotations.EntryValidation.from_entry", + lambda _doc: SimpleNamespace(r=0.2), + ) + monkeypatch.setattr( + Chain, + "set_validation", + lambda self, _doc, _thresholds: validated.append(self.asym_id), + ) + monkeypatch.setattr(System, "set_validation", lambda *_args, **_kwargs: None) + + entry.set_validation(validation_path, Path("source.cif")) + + assert set(validated) == {"A", "B"} + + +@pytest.mark.parametrize("failure", [None, "receptor", "ligand", "missing", "system"]) +def test_entry_validation_isolates_chain_and_system_failures( + monkeypatch, tmp_path, failure +) -> None: + from plinder.data.annotations.aggregate_annotations import System + from plinder.data.annotations.get_ligand_validation import ResidueListValidation + from plinder.data.annotations.protein_utils import Residue + + # Two systems share receptor A; the middle system is independent. + systems = [ + System( + pdb_id="1abc", + biounit_id="1", + receptor_type="protein", + ligands=[ + Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id=ligand, + instance=1, + neighboring_residues={f"1.{receptor}": [1]}, + ) + ], + ) + for receptor, ligand in [("A", "L"), ("B", "M"), ("A", "N")] + ] + chains = { + asym_id: Chain( + asym_id=asym_id, + auth_id=asym_id, + entity_id=asym_id, + chain_type_str="polypeptide(L)" if asym_id in "AB" else "non-polymer", + residues={ + 1: Residue( + chain=asym_id, + index=0, + number=1, + auth_number="1", + one_letter_code="A", + name="ALA", + chem_type="peptide linking", + ) + }, + length=1, + num_unresolved_residues=0, + ) + for asym_id in "ABLMN" + } + if failure == "missing": + del chains["A"] + entry = Entry( + pdb_id="1abc", + determination_method="X-RAY DIFFRACTION", + chains=chains, + systems={system.id: system for system in systems}, + ) + validation_path = tmp_path / "validation.xml.gz" + validation_path.touch() + monkeypatch.setattr( + "PDBValidation.ValidationFactory.ValidationFactory", + lambda *_args, **_kwargs: SimpleNamespace(getValidation=lambda: object()), + ) + monkeypatch.setattr( + EntryValidation, "from_entry", lambda _doc: SimpleNamespace(r=0.2) + ) + validated_chains = [] + validated_systems = [] + result = ResidueListValidation.model_construct(num_residues=1) + for system in systems: + system.ligand_validation = result + system.pocket_validation = result + system.pass_criteria = True + + def validate_chain(self, _doc, _thresholds): + validated_chains.append(self.asym_id) + self.validation = result + if (failure == "receptor" and self.asym_id == "A") or ( + failure == "ligand" and self.asym_id == "L" + ): + self.residues[1].validation = SimpleNamespace(rscc=0.9) + raise ValueError("broken chain validation") + + def validate_system(self, _chains, _thresholds): + validated_systems.append(self.id) + self.ligand_validation = result + if failure == "system" and self.id == systems[0].id: + raise ValueError("broken pocket validation") + self.pocket_validation = result + + monkeypatch.setattr(Chain, "set_validation", validate_chain) + monkeypatch.setattr(System, "set_validation", validate_system) + entry.set_validation(validation_path, Path("source.cif")) + + assert set(validated_chains) == set(chains) + failed_indices = ( + {0, 2} + if failure in {"receptor", "missing"} + else {0} + if failure in {"ligand", "system"} + else set() + ) + skipped_indices = failed_indices if failure != "system" else set() + assert validated_systems == [ + system.id for i, system in enumerate(systems) if i not in skipped_indices + ] + for i, system in enumerate(systems): + assert system.pass_criteria is None + if i in failed_indices: + assert system.ligand_validation is None + assert system.pocket_validation is None + else: + assert system.ligand_validation is result + assert system.pocket_validation is result + if failure in {"receptor", "ligand"}: + chain = chains["A" if failure == "receptor" else "L"] + assert chain.validation is None + assert chain.residues[1].validation is None + + +def test_entry_to_df_computes_validation_before_formatting_systems( + monkeypatch, tmp_path +) -> None: + from plinder.data.annotations.aggregate_annotations import System + + ligand = Ligand( + pdb_id="1abc", + biounit_id="1", + asym_id="L", + instance=1, + ) + system = System( + pdb_id="1abc", + biounit_id="1", + ligands=[ligand], + receptor_type="protein", + ) + entry = Entry( + pdb_id="1abc", + determination_method="X-RAY DIFFRACTION", + chains={ + "L": Chain( + asym_id="L", + auth_id="L", + entity_id="1", + chain_type_str="non-polymer", + residues={}, + length=1, + num_unresolved_residues=0, + ) + }, + systems={system.id: system}, + ) + validation_path = tmp_path / "validation.xml.gz" + validation_path.touch() + validation = EntryValidation( + resolution=2.0, + rfree=0.24, + r=0.20, + clashscore=0.0, + percent_rama_outliers=0.0, + percent_rota_outliers=0.0, + data_completeness=100.0, + percent_RSRZ_outliers=0.0, + atom_count=1, + molprobity=1.0, + mean_b_factor=20.0, + median_b_factor=20.0, + pdbx_resolution=2.0, + pdbx_reflns_resolution=2.0, + meanI_over_sigI_obs=10.0, + ) + observed_entry_criteria = [] + + monkeypatch.setattr( + "PDBValidation.ValidationFactory.ValidationFactory", + lambda *_args, **_kwargs: SimpleNamespace(getValidation=lambda: object()), + ) + monkeypatch.setattr( + "plinder.data.annotations.aggregate_annotations.EntryValidation.from_entry", + lambda _doc: validation, + ) + monkeypatch.setattr(Chain, "set_validation", lambda *_args, **_kwargs: None) + monkeypatch.setattr(System, "set_validation", lambda *_args, **_kwargs: None) + + def format_system(_self, _chains, entry_pass_criteria, _criteria=None): + observed_entry_criteria.append(entry_pass_criteria) + return {"system_pass_validation_criteria": entry_pass_criteria} + + monkeypatch.setattr(System, "format", format_system) + monkeypatch.setattr( + Ligand, + "format", + lambda self, _chains: {"ligand_id": self.id}, + ) + + entry.set_validation(validation_path, Path("source.cif")) + assert entry.pass_criteria is None + + annotation = entry.to_df() + + assert entry.pass_criteria is True + assert observed_entry_criteria == [True] + assert annotation["system_pass_validation_criteria"].tolist() == [True] + assert [column for column in annotation if column.startswith("entry_")] == [ + "entry_pdb_id" + ] def test_synthetic_cov_peptide_detection(cif_6lu7, mock_alternative_datasets): @@ -6378,11 +1717,288 @@ def test_synthetic_cov_peptide_detection(cif_6lu7, mock_alternative_datasets): assert lig.is_invalid == False assert lig.is_covalent == True assert lig.covalent_linkages == {"145:CYS:A:145:SG__5:PJE:B:5:C20"} - outsdffile = entry_dir / "6lu7__1__1.A_2.A__1.B/ligand_files/1.B.sdf" + outsdffile = entry_dir / "6lu7" / "ligand_files" / "B.sdf" assert outsdffile.is_file() rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] assert Chem.SanitizeMol(rdmol) == Chem.rdmolops.SanitizeFlags.SANITIZE_NONE assert len(Chem.MolToSmiles(rdmol).split(".")) == 1 + # The SDF holds exactly the ligand's heavy atoms โ€” not truncated, and NOT + # leaking the covalently-bonded receptor Cys145 atom (the cross-chain + # A->B covale bond is dropped when selecting the ligand chain). + assert rdmol.GetNumAtoms() == lig.num_heavy_atoms == 49 + + +# Non-standard/modified residues that make up the enlicitide (MK-0616) +# macrocycle in 10sb. ALA/PRO/THR are standard and intentionally excluded. +_ENLICITIDE_MODIFIED_RESIDUES = {"SIN", "2RA", "A1CHA", "FTR", "0A1", "3WX"} + + +def test_10sb_modified_residues_preserved(cif_10sb, mock_alternative_datasets): + """Enlicitide's non-standard residues must survive as their own CCD codes. + + The macrocyclic peptide (chain C of 10sb) is built from modified / + non-standard residues (SIN, 2RA, A1CHA, FTR, 0A1, 3WX). The pipeline + must NOT standardize them to parent amino acids โ€” that information is + part of the ligand's chemical identity. + """ + from plinder.data.annotations.aggregate_annotations import Entry + + entry_dir = mock_alternative_datasets("10sb") + entry = Entry.from_cif_file(cif_10sb, save_folder=entry_dir) + + codes: set[str] = set() + for system in entry.systems.values(): + for lig in system.ligands: + codes.update(lig.ccd_code.split("-")) + + missing = _ENLICITIDE_MODIFIED_RESIDUES - codes + assert not missing, f"modified residues standardized away / missing: {missing}" + + +def test_10sb_auth_residue_numbers_are_author_not_label( + cif_10sb, mock_alternative_datasets +): + """Integration: 10sb receptor chain A is label-numbered from 31 but author- + numbered from 61 (a constant +30 offset). ``Residue.auth_number`` must carry + the AUTHOR number (what RCSB / PyMOL show); before the fix it duplicated the + label number, since the atoms were loaded with ``use_author_fields=False``. + """ + from plinder.data.annotations.aggregate_annotations import Entry + + entry_dir = mock_alternative_datasets("10sb") + entry = Entry.from_cif_file(cif_10sb, save_folder=entry_dir) + + chain = entry.chains["A"] + first_num, first_res = min(chain.residues.items()) + assert (first_num, first_res.auth_number) == (31, "61") + # every residue carries the author number, distinct from its label number + assert not any(res.auth_number == str(num) for num, res in chain.residues.items()) + + +def test_10sb_covalent_macrocycle_is_single_ligand(cif_10sb, mock_alternative_datasets): + """Enlicitide is one covalent macrocycle spanning chains C + E + F. + + Chain C (cyclic peptide 21) is covalently bonded to E (A1C8P, 3 bonds) + and F (GOA, 2 bonds). Ligand chains linked covalently are the same + molecule, so the system must expose exactly ONE ligand covering all + three chains โ€” not three separate ligands. + """ + from plinder.data.annotations.aggregate_annotations import Entry + + entry_dir = mock_alternative_datasets("10sb") + entry = Entry.from_cif_file(cif_10sb, save_folder=entry_dir) + + # The enlicitide macrocycle is the system whose ligand(s) include FTR. + macrocycle_systems = [ + s + for s in entry.systems.values() + if any("FTR" in lig.ccd_code for lig in s.ligands) + ] + assert len(macrocycle_systems) == 1 + ligands = macrocycle_systems[0].ligands + + assert len(ligands) == 1, ( + f"expected 1 merged ligand, got {[lig.ccd_code for lig in ligands]}" + ) + lig = ligands[0] + + components = set(lig.ccd_code.split("-")) + # merged ligand pulls in the covalently-bonded non-polymer partners... + assert {"A1C8P", "GOA"} <= components + # ...while still keeping the modified peptide residues. + assert _ENLICITIDE_MODIFIED_RESIDUES <= components + # All covale bonds are internal to the macrocycle (C<->E, C<->F); none + # reach PCSK9, so the merged ligand is NOT receptor-covalent. Its + # internal linkages are part of one molecule, not ligand->receptor links. + assert lig.is_covalent is False + # one connected molecule, not fragments + assert len(lig.smiles.split(".")) == 1 + + # The merged ligand must carry ALL of its atoms through the downstream + # atom-selection and SDF-export paths, not just the primary chain. + assert lig.member_asym_ids == ["C", "E", "F"] + # selection references every member instance-chain + for instance_chain in ("1.C", "1.E", "1.F"): + assert f"cname='{instance_chain}'" in lig.selection + # The member chains are SERIALIZED and drive the source-reconstruction + # grouping, so the rebuilt SDF spans the whole molecule (not just the primary + # chain โ€” the truncation bug). Feed the REAL serialized rows through the + # reconstruction helper: + from plinder.core.index.system import _ligand_sdf_groups + + groups = _ligand_sdf_groups(entry.to_df()) + assert groups["1.C"] == ["1.C", "1.E", "1.F"] + + # the written SDF is one connected molecule spanning all member chains + from rdkit import Chem + + sdf = entry_dir / "10sb" / "ligand_files" / f"{lig.asym_id}.sdf" + assert sdf.is_file() + mol = Chem.SDMolSupplier(str(sdf), removeHs=True)[0] + assert mol is not None + assert len(Chem.MolToSmiles(mol).split(".")) == 1 + assert mol.GetNumAtoms() == lig.num_heavy_atoms + + +@pytest.mark.parametrize("ca_only", [False, True]) +@pytest.mark.parametrize("include_interfaces", [False, True]) +def test_ingest_retains_unliganded_chains_without_ligand_scans( + cif_4ci1, tmp_path, ca_only, include_interfaces, monkeypatch +): + from plinder.data.annotations.protein_utils import detect_ligand_chains_from_cif + + cif = read_mmcif_file(cif_4ci1) + atoms = cif.block["atom_site"] + selected = atoms["label_asym_id"].as_array() == "A" + if ca_only: + selected &= atoms["label_atom_id"].as_array() == "CA" + cif.block["atom_site"] = pdbx.CIFCategory( + { + name: pdbx.CIFColumn(column.as_array()[selected]) + for name, column in atoms.items() + } + ) + assert detect_ligand_chains_from_cif(cif.block) == {} + path = tmp_path / "unliganded.cif" + cif.write(path) + + index_calls = [] + original_from_atoms = BiounitSpatialIndex.from_atoms + + def build_index(*args, **kwargs): + assert include_interfaces, "ligand-free ingest should not build a ligand index" + index_calls.append(True) + return original_from_atoms(*args, **kwargs) + + def unexpected_ligand_scan(*args, **kwargs): + pytest.fail("ligand-free ingest should not scan ligand contacts") + + monkeypatch.setattr(BiounitSpatialIndex, "from_atoms", staticmethod(build_index)) + monkeypatch.setattr( + Entry, "_record_biounit_ligand_contact_counts", unexpected_ligand_scan + ) + entry = Entry.from_cif_file(path, include_interfaces=include_interfaces) + assert bool(index_calls) == include_interfaces + + assert not entry.systems + assert not entry.interfaces + chains = entry.chains_to_df() + assert chains.chain_asym_id.tolist() == ["A"] + assert chains.chain_length.gt(12).all() + assert not chains.chain_is_holo.any() + membership = entry.biounit_chains_to_df() + assert not membership.empty + assert set(membership.chain_asym_id) == {"A"} + assert set(membership.chain_role) == {"receptor"} + for column in [ + "chain_num_contacting_ions", + "chain_num_contacting_artifacts", + "chain_num_contacting_other_ligands", + ]: + assert membership[column].eq(0).all() + if include_interfaces: + assert membership["chain_num_contacting_proteins"].eq(0).all() + else: + assert "chain_num_contacting_proteins" not in membership + + +@pytest.mark.parametrize( + "fixture, holo_receptors, apo_proteins", + [ + # 4ci1: chain B binds ligand D (one holo system); chain A is a + # second, unliganded copy of the same protein in the ASU. + ("cif_4ci1", {"B"}, {"A"}), + # 2p1q: chains B + C form the liganded receptor (ligands D, E); + # chain A is an apo copy that joins no system. + ("cif_2p1q", {"B", "C"}, {"A"}), + ], + ids=["4ci1-apo-copy", "2p1q-apo-copies"], +) +def test_label_chains_marks_holo_and_apo_protein_chains( + request, fixture, holo_receptors, apo_proteins +): + """Entry.label_chains flags each protein chain holo/apo from the systems. + + A protein chain that is the receptor of a holo system is ``holo=True``; + a protein chain that binds no ligand (e.g. a second, unliganded copy in + the asymmetric unit) is ``holo=False``. Ground truth read from the CIFs: + + * 4ci1 - chain B binds ligand D; chain A is an apo copy. + * 2p1q - chains B and C form the liganded receptor; chain A is apo. + + The second half corrupts every asserted flag and re-runs ``label_chains`` + directly, proving the labels are (re)computed by that method from + ``entry.systems`` alone, not merely a leftover of the ingest pipeline. + """ + cif = request.getfixturevalue(fixture) + # No save_folder: data_dir stays None so no artifact reclassification โ€” + # matches the systems the labels below were read from. Ligand-only ingest: + # protein-interface partners also count as holo, which would mark the apo + # copies here as holo through their interface with the receptor. + entry = Entry.from_cif_file(cif, include_interfaces=False) + + # Labels produced by the pipeline (label_chains runs inside _finalize). + for chain in holo_receptors: + assert entry.chains[chain].holo is True, f"{chain} should be holo" + for chain in apo_proteins: + assert entry.chains[chain].holo is False, f"{chain} should be apo" + + # Isolation: set every asserted flag to the WRONG value, re-run + # label_chains, and confirm it restores the correct labels. This + # exercises both branches โ€” holo receptors flipped False must go True, + # apo chains flipped True must go False. + for chain in holo_receptors: + entry.chains[chain].holo = False + for chain in apo_proteins: + entry.chains[chain].holo = True + entry.label_chains() + for chain in holo_receptors: + assert entry.chains[chain].holo is True + for chain in apo_proteins: + assert entry.chains[chain].holo is False + + +def test_is_excluded_mol_non_molecule_is_excluded(): + """An empty or unparseable SMILES is not a molecule โ€” exclude it. + + A ligand we fail to characterize (CCD miss + RDKit failure) has no real + SMILES; excluding it is correct, and an invalid SMILES (RDKit returns + ``None``) must be excluded rather than crash the classifier. + """ + assert is_excluded_mol("") is True # empty -> not a molecule + assert is_excluded_mol("not a smiles") is True # unparseable (None) -> excluded + # A genuine tiny fragment is also excluded (< 5 heavy atoms / < 2 carbons). + assert is_excluded_mol("O") is True + # A drug-like molecule is not excluded. + assert is_excluded_mol("CC(=O)Oc1ccccc1C(=O)O") is False # aspirin + + +def test_fill_missing_ccd_bonds(): + """A bond-less residue gets its intra-residue bonds back from the CCD (bt_info). + + Strip a standard component's bonds, then confirm _fill_missing_ccd_bonds + restores them by matching atom names against the CCD dictionary. + """ + import biotite.structure as struc + + import plinder.data.annotations.cif_utils as cu + + cu._get_ccd_atomarray.cache_clear() + atoms = cu._get_ccd_atomarray("ATP") + n_expected = atoms.bonds.as_array().shape[0] + assert n_expected > 0 + + # Simulate a residue that arrived with no internal bonds. + stripped = atoms.copy() + stripped.bonds = struc.BondList(stripped.array_length()) + assert stripped.bonds.as_array().shape[0] == 0 + + filled = cu._fill_missing_ccd_bonds(stripped) + assert filled.bonds.as_array().shape[0] == n_expected + + # Idempotent: a residue that already has bonds is untouched. + again = cu._fill_missing_ccd_bonds(filled) + assert again.bonds.as_array().shape[0] == n_expected def test_crystal_contact_detection(cif_6lu7, mock_alternative_datasets): @@ -6391,8 +2007,8 @@ def test_crystal_contact_detection(cif_6lu7, mock_alternative_datasets): plinder_anno.annotate() df = plinder_anno.annotated_df assert len(df) == 2 - assert all(x == 2 for x in df["system_num_atoms_with_crystal_contacts"]) - assert all(x == 1 for x in df["system_num_crystal_contacted_residues"]) + assert all(x == 5 for x in df["system_num_atoms_with_crystal_contacts"]) + assert all(x == 2 for x in df["system_num_crystal_contacted_residues"]) def test_simple_covalency_detection(cif_7gl9, mock_alternative_datasets): @@ -6417,7 +2033,12 @@ def test_simple_covalency_detection_found(cif_7gj7, mock_alternative_datasets): def test_simple_ternary_detection(cif_2p1q, mock_alternative_datasets): entry_dir = mock_alternative_datasets("2p1q") - plinder_anno = GetPlinderAnnotation(cif_2p1q, "", save_folder=entry_dir) + plinder_anno = GetPlinderAnnotation( + cif_2p1q, + "", + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) plinder_anno.annotate() df = plinder_anno.annotated_df assert sorted(set(df.ligand_ccd_code.to_list())) == ["IAC"] @@ -6428,7 +2049,7 @@ def test_simple_ternary_detection(cif_2p1q, mock_alternative_datasets): ].drop_duplicates().to_list() == [["B", "C"]] -def test_plip_entry_binary(cif_4ci1, mock_alternative_datasets, lig_code="EF2"): +def test_interactions_entry_binary(cif_4ci1, mock_alternative_datasets, lig_code="EF2"): entry_dir = mock_alternative_datasets("4ci1") entry = Entry.from_cif_file( cif_4ci1, @@ -6446,43 +2067,24 @@ def test_plip_entry_binary(cif_4ci1, mock_alternative_datasets, lig_code="EF2"): # assert that expected chain is detected assert sorted(ligand.interactions.keys()) == ["1.B"] - # 10 PLIPs detected: - # consistent with SWISSMODEL as of 2024-04-18 - # https://swissmodel.expasy.org/templates/4ci1 - - # expected_interactions = { - # 404: ['type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False', - # 'type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True'], - # 406: ['type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False', 'type:hydrophobic_contacts'], - # 377: ['type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True', 'type:hydrophobic_contacts'], - # 412: ['type:hydrophobic_contacts', 'type:hydrophobic_contacts'], - # 426: ['type:hydrophobic_contacts'], - # 428: ['type:hydrophobic_contacts'] - # } + # Expected interactions (hydrophobic contacts dropped in peppr migration) expected_interactions = { 404: [ - "type:hydrogen_bonds__protisdon:False__sidechain:False", "type:hydrogen_bonds__protisdon:True__sidechain:True", + "type:hydrogen_bonds__protisdon:False__sidechain:False", ], 406: [ "type:hydrogen_bonds__protisdon:True__sidechain:False", - "type:hydrophobic_contacts", ], - 377: [ - "type:hydrogen_bonds__protisdon:True__sidechain:True", - "type:hydrophobic_contacts", - ], - 412: ["type:hydrophobic_contacts", "type:hydrophobic_contacts"], - 426: ["type:hydrophobic_contacts"], - 428: ["type:hydrophobic_contacts"], + 377: ["type:water_bridges__protisdon:True"], + 383: ["type:water_bridges__protisdon:False"], } - # get if the count is right - assert len(ligand.interactions["1.B"]) == len(expected_interactions) - # exact report matching assert ligand.interactions["1.B"] == expected_interactions -def test_plip_entry_ternary(cif_2p1q, mock_alternative_datasets, lig_code="IAC"): +def test_interactions_entry_ternary( + cif_2p1q, mock_alternative_datasets, lig_code="IAC" +): entry_dir = mock_alternative_datasets("2p1q") entry = Entry.from_cif_file( cif_2p1q, @@ -6500,73 +2102,79 @@ def test_plip_entry_ternary(cif_2p1q, mock_alternative_datasets, lig_code="IAC") # assert that expected two chains are detected assert sorted(ligand.interactions.keys()) == ["2.B", "2.C"] - # 12 PLIPs detected: - # consistent with SWISSMODEL as of 2024-04-18 - # https://swissmodel.expasy.org/templates/2p1q.1 - # expected_interactions_2B = { - # 438: ['type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True', - # 'type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True'], - # 79: ['type:hydrophobic_contacts', 'type:hydrophobic_contacts'], - # 464: ['type:hydrophobic_contacts'], - # 403: ['type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True', - # 'type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True', - # 'type:salt_bridges__lig_group:carboxylate__protispos:True'], - # 78: ['type:salt_bridges__lig_group:carboxylate__protispos:True'] - # } + # Expected interactions (hydrophobic contacts dropped in peppr migration) expected_interactions_2B = { + 403: [ + "type:hydrogen_bonds__protisdon:True__sidechain:True", + "type:hydrogen_bonds__protisdon:True__sidechain:True", + "type:salt_bridges__protispos:True", + ], 438: [ "type:hydrogen_bonds__protisdon:True__sidechain:True", ], 439: ["type:hydrogen_bonds__protisdon:False__sidechain:False"], - 79: ["type:hydrophobic_contacts", "type:hydrophobic_contacts"], - 464: ["type:hydrophobic_contacts"], - 403: [ - "type:water_bridges__protisdon:True", - "type:water_bridges__protisdon:True", - "type:salt_bridges__protispos:True", - ], - 78: ["type:salt_bridges__protispos:True"], + 436: ["type:water_bridges__protisdon:True"], + 462: ["type:water_bridges__protisdon:True"], } expected_interactions_2C = { - 7: ["type:hydrophobic_contacts", "type:water_bridges__protisdon:False"], 5: ["type:pi_stacks__stack_type:T"], + 7: ["type:water_bridges__protisdon:False"], } + expected_waters = {"2.G": {2, 4}} - expected_waters = {"2.G": {66, 4, 2}} - - # get if the count is right - assert len(ligand.interactions["2.B"]) == len(expected_interactions_2B) - assert len(ligand.interactions["2.C"]) == len(expected_interactions_2C) - - # exact report matching + # Check all expected interactions for chain 2.B + # Exact match assert ligand.interactions["2.B"] == expected_interactions_2B - assert ligand.interactions["2.C"] == expected_interactions_2C - - # waters + assert ligand.interactions.get("2.C", {}) == expected_interactions_2C assert {k: set(v) for k, v in ligand.waters.items()} == expected_waters def test_water_saving(cif_2p1q, mock_alternative_datasets): - from ost import io + import biotite.structure as struc + from biotite.structure.io import pdbx + + from plinder.data.annotations.cif_utils import read_mmcif_file entry_dir = mock_alternative_datasets("2p1q") + entry = Entry.from_cif_file( + cif_2p1q, + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) system_tag = "2p1q__2__2.B_2.C__2.E" - Entry.from_cif_file(cif_2p1q, save_folder=entry_dir) - for filename in [ - "sequences.fasta", - "receptor.pdb", - "system.cif", - "receptor.cif", - "chain_mapping.json", - "water_mapping.json", - ]: - assert (entry_dir / system_tag / filename).exists() - assert (entry_dir / system_tag / "ligand_files" / "2.E.sdf").exists() - ent = io.LoadPDB(str(entry_dir / system_tag / "receptor.pdb")) - assert len(ent.FindChain("_").residues) == 3 + row = entry.to_df().query("system_id == @system_tag").iloc[0] + biounit_chains = entry.biounit_chains_to_df() + output_dir = entry_dir / "reconstructed" / system_tag + receptor_cif = output_dir / "receptor.cif" + save_reconstructed_system( + cif_2p1q, + row, + outputs=SystemReconstructionOutputs(receptor_cif=receptor_cif), + biounit_chains=biounit_chains, + ) + assert receptor_cif.is_file() + assert not (output_dir / "system.cif").exists() + assert not list(output_dir.glob("*.pdb")) -def test_plip_same_hinge_binders(cif_2gdo, cif_4qyf, mock_alternative_datasets): + atoms = pdbx.get_structure(read_mmcif_file(receptor_cif), model=1) + water_atoms = atoms[struc.filter_solvent(atoms)] + assert len(set(zip(water_atoms.chain_id, water_atoms.res_id))) == 2 + + all_waters_cif = output_dir / "receptor_all_waters.cif" + save_reconstructed_system( + cif_2p1q, + row, + outputs=SystemReconstructionOutputs(receptor_cif=all_waters_cif), + biounit_chains=biounit_chains, + options=SystemReconstructionOptions(receptor_waters="all"), + ) + all_atoms = pdbx.get_structure(read_mmcif_file(all_waters_cif), model=1) + all_water_atoms = all_atoms[struc.filter_solvent(all_atoms)] + assert len(set(zip(all_water_atoms.chain_id, all_water_atoms.res_id))) > 2 + + +def test_interactions_same_hinge_binders(cif_2gdo, cif_4qyf, mock_alternative_datasets): pdb_ids = ["2gdo", "4qyf"] mmcifs = [cif_2gdo, cif_4qyf] ccd_codes = ["12C", "3DV"] @@ -6605,51 +2213,558 @@ def test_get_single_ligand_system_annotations(cif_6fx1, mock_alternative_dataset "MLI", } assert single_ligand_system_result == single_ligand_system_target + multi_residue_saccharides = [ + ligand + for ligand in ligands + if ligand.molecule_type == "SACCHARIDE" and "-" in ligand.ccd_code + ] + assert multi_residue_saccharides + for ligand in multi_residue_saccharides: + assert ligand.num_heavy_atoms >= ligand.num_resolved_heavy_atoms + assert ligand.is_oligosaccharide + assert not ligand.is_monosaccharide + + +def test_canonical_ligand_saving_and_system_reconstruction( + cif_2y4i, mock_alternative_datasets, monkeypatch +): + import builtins + import sys + import biotite.structure as struc + from biotite.sequence.io.fasta import FastaFile + from biotite.structure.io import pdbx + + from plinder.data.annotations.cif_utils import read_mmcif_file -def test_system_saving(cif_2y4i, mock_alternative_datasets): entry_dir = mock_alternative_datasets("2y4i") system_tag = "2y4i__1__1.B__1.E_1.F" entry = Entry.from_cif_file(cif_2y4i, save_folder=entry_dir) - for chain in entry.chains.values(): - assert len(chain.mappings["ECOD"]) - for filename in [ - "sequences.fasta", - "receptor.pdb", - "system.cif", - "receptor.cif", - "chain_mapping.json", - ]: - assert (entry_dir / system_tag / filename).exists() - for chain in ["1.E", "1.F"]: - assert (entry_dir / system_tag / "ligand_files" / f"{chain}.sdf").exists() - - -def test_smiles_from_nextgen(test_dir, smiles_sample_csv): - from ost import io - - results = [] - pdbids = ["1ppc", "6fx1", "6m92", "2dty", "7gj7", "2e84", "6u6k"] - for pdbid in pdbids: - cif_file = test_dir / f"xx/pdb_0000{pdbid}/pdb_0000{pdbid}_xyz-enrich.cif.gz" - data = read_mmcif_container(cif_file) - ent = io.LoadMMCIF(str(cif_file)) - pdbid = cif_file.stem.split("_")[1].split("0000")[-1] - result = get_smiles_from_cif(data, ent) - result = [(pdbid, k, v) for k, v in result.items()] - results.extend(result) - result_df = pd.DataFrame(results, columns=["pdbid", "chain", "smiles"]) - result_df = result_df.sort_values(by=["pdbid", "chain"]).reset_index(drop=True) - target_df = pd.read_csv(smiles_sample_csv) - target_df = target_df.sort_values(by=["pdbid", "chain"]).reset_index(drop=True) - # Canonicalize SMILES to absorb differences across OST versions - for df in [result_df, target_df]: - df["smiles"] = df["smiles"].apply( - lambda s: Chem.MolToSmiles(Chem.MolFromSmiles(s)) - if Chem.MolFromSmiles(s) is not None - else s + assert entry.chains["A"].length == 319 + assert entry.chains["B"].length == 395 + assert entry.chains["A"].num_unresolved_residues >= 0 + assert entry.chains["B"].num_unresolved_residues >= 0 + entry.biounit_legacy_chain_ids["1"].update( + { + "1.B": "2.B", + "1.E": "2.E", + "1.F": "2.F", + } + ) + + canonical_ligand_dir = entry_dir / "2y4i" / "ligand_files" + assert {path.name for path in canonical_ligand_dir.glob("*.sdf")} >= { + "E.sdf", + "F.sdf", + } + assert not (entry_dir / system_tag).exists() + + row = entry.to_df().query("system_id == @system_tag").iloc[0] + assert row["system_id_legacy"] == "2y4i__1__2.B__2.E_2.F" + assert row["ligand_id_legacy"] == row["ligand_id"].replace("__1.", "__2.") + repeated_membership_columns = { + column + for column in row.index + if column.startswith(("system_biounit_chains", "system_other_chains")) + or column.startswith(("system_biounit_non_water", "system_biounit_water")) + or column.startswith( + ( + "system_other_protein_chains", + "system_other_ligand_chains", + ) ) - pd.testing.assert_frame_equal(result_df, target_df) + } + assert not repeated_membership_columns + biounit_chains = entry.biounit_chains_to_df() + assembly_chains = biounit_chains.query("biounit_id == '1'") + system_members = set( + row["system_protein_chains_asym_id"] + row["system_ligand_chains"] + ) + other_receptor_chains = set( + assembly_chains.loc[ + assembly_chains["chain_role"].eq("receptor") + & ~assembly_chains["chain_instance"].isin(system_members), + "chain_instance", + ] + ) + output_dir = entry_dir / "reconstructed" / system_tag + outputs = SystemReconstructionOutputs( + system_cif=output_dir / "system.cif", + receptor_cif=output_dir / "receptor.cif", + sequences_fasta=output_dir / "sequences.fasta", + ) + written = save_reconstructed_system( + cif_2y4i, + row, + outputs=outputs, + biounit_chains=biounit_chains, + options=SystemReconstructionOptions( + system_waters="none", + receptor_waters="none", + system_include_other_protein_chains=True, + ), + ) + assert set(written) == {"system_cif", "receptor_cif", "sequences_fasta"} + assert all(path.is_file() for path in written.values()) + assert not list(output_dir.glob("*.pdb")) + sequences = dict(FastaFile.read_iter(outputs.sequences_fasta)) + assert set(sequences) == {"1.B"} + assert len(sequences["1.B"]) == 395 + + system_file = read_mmcif_file(outputs.system_cif) + system_block = list(system_file.values())[0] + assert { + "entry", + "entity", + "entity_poly", + "entity_poly_seq", + "chem_comp", + "struct_asym", + "atom_site", + }.issubset(system_block) + assert set(system_block["atom_site"]["label_asym_id"].as_array(str)).issubset( + system_block["struct_asym"]["id"].as_array(str) + ) + assert set(system_block["atom_site"]["label_entity_id"].as_array(str)).issubset( + system_block["entity"]["id"].as_array(str) + ) + assert set(system_block["entity_poly_seq"]["mon_id"].as_array(str)).issubset( + system_block["chem_comp"]["id"].as_array(str) + ) + assert system_block["cell"]["entry_id"].as_item() == row["system_id"] + assert "1.B" in system_block["atom_site"]["label_asym_id"].as_array(str) + assert "struct_conn_type" in system_block + assert set(system_block["struct_conn"]["conn_type_id"].as_array(str)).issubset( + system_block["struct_conn_type"]["id"].as_array(str) + ) + assert all( + value == value.lower() + for value in system_block["chem_comp_bond"]["value_order"].as_array(str) + ) + hetero_mask = system_block["atom_site"]["group_PDB"].as_array(str) == "HETATM" + assert set( + system_block["atom_site"]["label_seq_id"].as_array(str)[hetero_mask] + ) == {"."} + system_atoms = pdbx.get_structure(system_file, model=1) + assert not np.any(struc.filter_solvent(system_atoms)) + expected_chains = set(row["system_protein_chains_asym_id"]) + expected_chains.update(row["system_ligand_chains"]) + expected_chains.update(other_receptor_chains) + assert set(system_atoms.chain_id) == set( + _output_asym_ids(sorted(expected_chains)).values() + ) + receptor_atoms = pdbx.get_structure(read_mmcif_file(outputs.receptor_cif), model=1) + receptor_protein_chains = set( + receptor_atoms.chain_id[struc.filter_amino_acids(receptor_atoms)] + ) + assert set(sequences) == receptor_protein_chains + + # FASTA reconstruction is part of the base package and must not import + # pipeline validation or OpenStructure dependencies. + sys.modules.pop("plinder.data.annotations.protein_utils", None) + original_import = builtins.__import__ + + def reject_optional_imports(name, *args, **kwargs): + if name == "ost" or name.startswith(("ost.", "PDBValidation")): + raise AssertionError(f"unexpected optional import: {name}") + return original_import(name, *args, **kwargs) + + monkeypatch.setattr(builtins, "__import__", reject_optional_imports) + dependency_free_fasta = output_dir / "dependency_free.fasta" + save_reconstructed_system( + cif_2y4i, + row, + outputs=SystemReconstructionOutputs( + sequences_fasta=dependency_free_fasta, + ), + biounit_chains=biounit_chains, + options=SystemReconstructionOptions( + system_waters="none", + receptor_waters="none", + ), + ) + assert dict(FastaFile.read_iter(dependency_free_fasta)) == sequences + + annotation = entry.to_df() + query_calls = [] + + def query_one_system(table_name, *, columns, filters, joins, release): + assert table_name == "annotation" + assert columns == ["*"] + assert joins == ["entry_metadata"] + assert release is plinder_system.release + assert len(filters) == 1 + column, operator, value = filters[0] + assert operator == "==" + query_calls.append((column, value)) + return annotation[annotation[column] == value].copy() + + from plinder.core import PlinderSystem + + reconstructed_dir = output_dir / "from_plinder_system" + plinder_system = PlinderSystem( + system_id=system_tag, + source_mmcif=cif_2y4i, + reconstruction_dir=reconstructed_dir, + canonical_ligand_dir=canonical_ligand_dir, + biounit_chains=biounit_chains, + reconstruction_options=SystemReconstructionOptions( + system_waters="none", + receptor_waters="none", + ), + ) + monkeypatch.setattr("plinder.core.index.system.query_table", query_one_system) + assert len(plinder_system.entry) == len( + annotation[annotation["entry_pdb_id"] == "2y4i"] + ) + assert len(plinder_system.system) == 2 + assert query_calls == [ + ("entry_pdb_id", "2y4i"), + ("system_id", system_tag), + ] + + canonical_sdfs = plinder_system.canonical_ligand_sdfs + assert set(canonical_sdfs) == {"1.E", "1.F"} + assert {Path(path).name for path in canonical_sdfs.values()} == { + "E.sdf", + "F.sdf", + } + receptor_path = Path(plinder_system.receptor_cif) + assert receptor_path.is_file() + assert not (reconstructed_dir / "system.cif").exists() + assert not (reconstructed_dir / "sequences.fasta").exists() + + system_aligned_sdfs = plinder_system.ligand_sdfs + assert set(system_aligned_sdfs) == {"1.E", "1.F"} + assert all(Path(path).is_file() for path in system_aligned_sdfs.values()) + assert all( + reconstructed_dir in Path(path).parents for path in system_aligned_sdfs.values() + ) + + +def test_smiles_from_nextgen(rcsb_ccd_reference_csv): + """Validate CCD-derived structures against RCSB ground truth by InChIKey. + + The production ``_get_ccd_mol`` (stereo from ideal 3D) is compared to the RCSB + reference InChIKey, which is canonical and stereo-inclusive: it covers + connectivity and stereo, both tetrahedral R/S and double-bond E/Z. Metals and + stereo-underspecified CCD entries (same skeleton, differing stereo layer) are + tolerated. + """ + from rdkit.Chem.inchi import MolToInchiKey + + from plinder.data.annotations.interaction_utils import _COORDINATION_METALS + from plinder.data.annotations.ligand_utils import _get_ccd_mol + + # keep_default_na=False so the sodium comp_id "NA" reads as a string, not NaN + rcsb_df = pd.read_csv(rcsb_ccd_reference_csv, keep_default_na=False) + assert len(rcsb_df) > 0, "Should have RCSB ground truth entries" + + mismatches = [] + for _, row in rcsb_df.iterrows(): + comp_id = row["comp_id"] + rcsb_inchikey = row["inchikey"] + if not rcsb_inchikey or pd.isna(rcsb_inchikey): + continue + + # Production code: get CCD mol with stereo from ideal 3D + ccd_mol = _get_ccd_mol(comp_id) + if ccd_mol is None: + continue + + ccd_inchikey = MolToInchiKey(ccd_mol) or "" + + # Skip organometallic compounds โ€” biotite doesn't produce dative + # bonds for metal coordination, giving different connectivity than + # the RCSB canonical representation (e.g. HEM Fe-N bonds) + has_metal = any( + a.GetSymbol().upper() in _COORDINATION_METALS and a.GetDegree() > 0 + for a in ccd_mol.GetAtoms() + ) + if has_metal: + continue + + # Allow stereo-ambiguous cases (same connectivity, different stereo) + if ccd_inchikey and rcsb_inchikey and ccd_inchikey[:14] == rcsb_inchikey[:14]: + if ccd_inchikey != rcsb_inchikey: + continue # ambiguous stereo in CCD โ€” skip + + # InChIKey is canonical and stereo-inclusive (connectivity + tetrahedral + # R/S + double-bond E/Z), so this single check validates the full structure. + if ccd_inchikey != rcsb_inchikey: + mismatches.append( + ( + comp_id, + "InChIKey", + ccd_inchikey, + f"expected {rcsb_inchikey}", + ) + ) + + assert len(mismatches) == 0, "CCD vs RCSB mismatches:\n" + "\n".join( + f" {m}" for m in mismatches + ) + + +def _build_resolved_mol(cif_path, chain_id): + """Helper: build resolved mol from CIF chain using production code.""" + import biotite.structure.io.pdbx as pdbx + from biotite.structure import filter_heavy + + from plinder.data.annotations.cif_utils import ( + atoms_to_rdkit_mol, + read_mmcif_file, + ) + + cif_obj = read_mmcif_file(cif_path) + atoms = pdbx.get_structure( + cif_obj, model=1, use_author_fields=False, include_bonds=True + ) + atoms = atoms[filter_heavy(atoms)] + return atoms_to_rdkit_mol(atoms[atoms.chain_id == chain_id]) + + +def _flip_first_chiral(mol): + """Helper: return a copy whose 3D geometry is mirrored (the enantiomer). + + ``compare_stereo_to_template`` judges stereo from coordinates, so we + invert the geometry (improper reflection through x=0) rather than a + chiral tag โ€” flipping a tag without moving atoms would be a no-op. + Mirroring inverts every stereocenter at once. Returns None if the mol + has no tetrahedral stereocenter (achiral โ€” nothing to detect). + """ + from rdkit.Geometry import Point3D + + tetrahedral = ( + Chem.ChiralType.CHI_TETRAHEDRAL_CW, + Chem.ChiralType.CHI_TETRAHEDRAL_CCW, + ) + if not any(a.GetChiralTag() in tetrahedral for a in mol.GetAtoms()): + return None + flipped = Chem.Mol(mol) + conf = flipped.GetConformer() + for i in range(flipped.GetNumAtoms()): + p = conf.GetAtomPosition(i) + # mirror on x=0 plane + conf.SetAtomPosition(i, Point3D(-p.x, p.y, p.z)) + return flipped + + +def test_stereo_check_single_residue(cif_7gj7): + """Test _check_stereo_vs_template on single-residue ligands. + + Q0I (chain E): chiral โ€” should match CCD, flipped should fail. + DMS (chain C): achiral โ€” should return None (no comparable centers). + """ + from plinder.data.annotations.ligand_utils import _check_stereo_vs_template + + # Chiral: Q0I + q0i_mol = _build_resolved_mol(cif_7gj7, "E") + assert _check_stereo_vs_template(q0i_mol) is True + + q0i_flipped = _flip_first_chiral(q0i_mol) + assert q0i_flipped is not None, "Q0I should have a chiral center to flip" + assert _check_stereo_vs_template(q0i_flipped) is False + + # Achiral: DMS (dimethyl sulfoxide) โ€” no stereocenters, no conflict + dms_mol = _build_resolved_mol(cif_7gj7, "C") + assert _check_stereo_vs_template(dms_mol) is True + + +def test_stereo_check_partial_resolution(cif_1ngx): + """Test _check_stereo_vs_template with a partially resolved ligand. + + JEF in 1ngx chain E has 28/41 heavy atoms resolved. compare_stereo_to_template + checks only the stereo elements whose atoms are all resolved (comparing the + template's descriptors against the resolved coordinates), so the resolved + portion still yields a definite match/mismatch. + """ + from plinder.data.annotations.ligand_utils import _check_stereo_vs_template + + jef_mol = _build_resolved_mol(cif_1ngx, "E") + assert jef_mol.GetNumAtoms() < 41, "JEF should be partially resolved" + + # The resolved portion must MATCH the template (not merely be comparable). + assert _check_stereo_vs_template(jef_mol) is True + + # And a mirror of the resolved portion must be detected as a mismatch โ€” + # JEF is chiral, so the flip is always available (assert, don't skip). + jef_flipped = _flip_first_chiral(jef_mol) + assert jef_flipped is not None, "JEF should have a chiral center to flip" + assert _check_stereo_vs_template(jef_flipped) is False + + +def test_stereo_check_multi_residue(cif_6fx1): + """Test _check_stereo_vs_template on multi-residue glycan. + + 6fx1 chain M: NAG+BMA+MAN+FUC+C4W (25+ chiral centers). + + The per-residue check compares chiral handedness (signed volume), which + is independent of CIP priority, so an inter-residue (glycosidic) bond does + not cause the spurious mismatches that changed CIP priorities once did. + + We verify: + 1. The correctly-resolved glycan MATCHES its template (is True) + 2. A mirror (enantiomer) of the glycan is detected as a mismatch (is False) + 3. The mol has chiral centers that are being compared + """ + from plinder.data.annotations.ligand_utils import _check_stereo_vs_template + + glycan_mol = _build_resolved_mol(cif_6fx1, "M") + + # Verify multi-residue composition + res_names = { + a.GetPDBResidueInfo().GetResidueName().strip() + for a in glycan_mol.GetAtoms() + if a.GetPDBResidueInfo() + } + assert len(res_names) > 1, f"Should be multi-residue, got {res_names}" + + # The correctly-resolved glycan must MATCH the per-residue templates. + assert _check_stereo_vs_template(glycan_mol) is True + + # A mirror of the whole glycan inverts every stereocenter at once, so the + # multi-residue path must flag it โ€” this is what proves the check can + # actually catch a stereo error across residues, not just "run". + glycan_flipped = _flip_first_chiral(glycan_mol) + assert glycan_flipped is not None, "Glycan should have chiral centers to flip" + assert _check_stereo_vs_template(glycan_flipped) is False + + # Verify the mol actually has chiral centers. atoms_to_rdkit_mol assigns + # chiral *tags* from 3D (not _CIPCode, which needs a CIP-labelling pass), + # so count tetrahedral tags. + tetrahedral = ( + Chem.ChiralType.CHI_TETRAHEDRAL_CW, + Chem.ChiralType.CHI_TETRAHEDRAL_CCW, + ) + n_chiral = sum(1 for a in glycan_mol.GetAtoms() if a.GetChiralTag() in tetrahedral) + assert n_chiral > 10, f"Glycan should have many chiral centers, got {n_chiral}" + + +def test_multi_ligand_system_grouping(cif_7fee, mock_alternative_datasets): + """Test pocket-based grouping for adjacent drug-like ligands (7fee GPCR). + + 7fee: GPCR with 9GF + 7IC binding adjacent pockets (7.9 ร… apart, + 4 shared receptor residues). Uses GetPlinderAnnotation for full + classification. 9GF and 7IC must be in the same system. + """ + entry_dir = mock_alternative_datasets("7fee") + plinder_anno = GetPlinderAnnotation( + cif_7fee, + "", + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) + plinder_anno.annotate() + + systems = plinder_anno.entry.systems + + # 9GF(D) + 7IC(E) grouped by shared pocket residues + assert "7fee__1__1.A__1.D_1.E" in systems + drug_sys = systems["7fee__1__1.A__1.D_1.E"] + assert sorted(l.ccd_code for l in drug_sys.ligands) == ["7IC", "9GF"] + assert drug_sys.system_type == "holo" + for lig in drug_sys.ligands: + assert not lig.is_artifact, f"{lig.ccd_code} should not be artifact" + assert lig.is_proper, f"{lig.ccd_code} should be proper" + + # CLR(B) standalone โ€” not chained into drug system + assert "7fee__1__1.A__1.B" in systems + clr_sys = systems["7fee__1__1.A__1.B"] + assert [l.ccd_code for l in clr_sys.ligands] == ["CLR"] + assert clr_sys.system_type == "holo" + clr = clr_sys.ligands[0] + assert clr.is_proper, "CLR should be proper" + assert not clr.is_artifact, "CLR should not be artifact" + assert not clr.is_cofactor, "CLR is a lipid, not a cofactor" + + # CLR(C) + OLC(L) grouped by proximity + assert "7fee__1__1.A__1.C_1.L" in systems + clr_olc = systems["7fee__1__1.A__1.C_1.L"] + assert sorted(l.ccd_code for l in clr_olc.ligands) == ["CLR", "OLC"] + assert clr_olc.system_type == "holo" + for lig in clr_olc.ligands: + assert not lig.is_cofactor, f"{lig.ccd_code} should not be cofactor" + + +def test_cofactor_system_stays_holo(cif_1atp, mock_alternative_datasets): + """Test that cofactor systems are holo via production code path. + + 1atp: PKA with ATP (cofactor, from mock DB) + 2x Mn (ions) + PKI peptide. + Uses GetPlinderAnnotation for full classification. + """ + entry_dir = mock_alternative_datasets("1atp") + plinder_anno = GetPlinderAnnotation( + cif_1atp, + "", + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) + plinder_anno.annotate() + + systems = plinder_anno.entry.systems + + # ATP(E) + Mn(C,D) + PKI peptide(B) all in one holo system + # B (PKI, 20 res) is receptor with min_polymer_size=12 + expected = "1atp__1__1.A_1.B__1.C_1.D_1.E" + assert expected in systems, f"Expected {expected}, got {sorted(systems.keys())}" + atp_sys = systems[expected] + assert atp_sys.system_type == "holo" + codes = {l.ccd_code for l in atp_sys.ligands} + assert "ATP" in codes + assert "MN" in codes + + for lig in atp_sys.ligands: + if lig.ccd_code == "ATP": + assert lig.is_cofactor, "ATP should be cofactor" + assert lig.is_proper, "ATP should be proper" + assert not lig.is_artifact, "ATP should not be artifact" + elif lig.ccd_code == "MN": + assert lig.is_ion, "MN should be ion" + + +def test_cofactor_system_holo_19hc(cif_19hc, mock_alternative_datasets): + """Test that cofactor systems (19hc HEM) are holo. + + 19hc: erythrocruorin with 18 HEM (cofactor) + 5 ACT (artifact). + HEMs share pocket residues on the same protein chain (adjacent + binding sites), so pocket-based grouping merges them into one + large system. ACTs attach via 4 ร… proximity to HEMs; isolated + ACTs (C, P) form standalone artifact systems. + """ + entry_dir = mock_alternative_datasets("19hc") + plinder_anno = GetPlinderAnnotation( + cif_19hc, + "", + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) + plinder_anno.annotate() + + systems = plinder_anno.entry.systems + + # All 18 HEMs merge via shared pocket residues + 3 ACTs attach via proximity + big = "19hc__1__1.A_1.B__1.D_1.E_1.F_1.G_1.H_1.I_1.J_1.K_1.L_1.M_1.N_1.O_1.Q_1.R_1.S_1.T_1.U_1.V_1.W_1.X_1.Y" + assert big in systems, f"Expected merged HEM system, got {sorted(systems.keys())}" + big_sys = systems[big] + assert big_sys.system_type == "holo" + codes = {l.ccd_code for l in big_sys.ligands} + assert "HEM" in codes + assert "ACT" in codes + hem_count = sum(1 for l in big_sys.ligands if l.ccd_code == "HEM") + assert hem_count == 18, f"Expected 18 HEMs, got {hem_count}" + + # Only one system: isolated ACTs (C, P) have no protein neighbors + assert len(systems) == 1, f"Expected 1 system, got {sorted(systems.keys())}" + + # HEM classification checks + for lig in big_sys.ligands: + if lig.ccd_code == "HEM": + assert lig.is_cofactor, "HEM should be cofactor" + assert lig.is_proper, "HEM should be proper" + assert not lig.is_artifact, "HEM should not be artifact" + if lig.ccd_code == "ACT": + assert lig.is_artifact, "ACT should be artifact" @pytest.mark.parametrize("compressed", [True, False]) @@ -6688,9 +2803,19 @@ def test_get_validation( }, orient="index", ).T.infer_objects() - entry = GetPlinderAnnotation(cif_1qz5, validation_1qz5, save_folder=entry_dir) + entry = GetPlinderAnnotation( + cif_1qz5, + validation_1qz5, + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) entry.annotate() - validation_df = entry.annotated_df[reference_df.columns] + validation_df = entry.annotated_df.merge( + entry.entry_metadata_df, + on="entry_pdb_id", + how="left", + validate="many_to_one", + )[reference_df.columns] validation_df = validation_df[ validation_df["system_id"] == "1qz5__1__1.A__1.D" ].reset_index(drop=True) @@ -6698,69 +2823,164 @@ def test_get_validation( pd.testing.assert_frame_equal(reference_df, validation_df) -def test_mmp(mini_mmp_index, mini_mmp_data_annotation, mini_mmp_cluster_folder): - system_df = pd.read_csv(mini_mmp_data_annotation, sep="\t") - load_mmp_df = pd.read_csv(mini_mmp_index, compression="gzip", sep="\t", header=None) - load_mmp_df.columns = ["SMILES1", "SMILES2", "id1", "id2", "V1>>V2", "CONSTANT"] - mmp_data = add_mmp_clusters_to_data( - load_mmp_df, - system_df, - cluster_folder=mini_mmp_cluster_folder, - protein_metric="protein_fident_weighted_sum", - protein_threshold=95, - protein_directed=False, - pocket_metric="pocket_fident", - pocket_threshold=100, - pocket_directed=True, - min_constant_size=10, - ) - # All have same pocket-protein id - assert list(mmp_data.prot_pocket_set_shared.unique()) == ["c1931_c55468"] - - # Minimum constant size is greater than 10 - assert mmp_data.const_size.min() == 18.0 +def test_mixed_receptor_type_is_written_to_annotation(cif_8ufz, monkeypatch): + from plinder.data.annotations import ligand_utils - # Number of unique congeneric ids is equal to number of unique constants - assert len(mmp_data.congeneric_id.unique()) == len(mmp_data.CONSTANT.unique()) + monkeypatch.setattr( + ligand_utils, + "BINDING_AFFINITY", + {"pchembl": {}, "target_sequence": {}}, + ) + entry = Entry.from_cif_file(cif_8ufz) + annotation = entry.to_df() + assert entry.systems + assert {system.receptor_type for system in entry.systems.values()} == { + "protein+dna" + } + assert set(annotation["system_receptor_type"]) == {"protein+dna"} + assert { + "system_water_residues", + "ligand_residue_numbers", + "ligand_interactions", + "ligand__members", + }.issubset(annotation.columns) + assert { + "system_pdb_id", + "system_ligands", + "system_ligand_validation", + "system_pocket_validation", + "system_pocket_residues", + "system_interactions", + "system_interactions_counter", + "system_waters", + "ligand_pdb_id", + "ligand_biounit_id", + "ligand_member_residue_numbers", + "ligand_receptor_seqres", + "ligand_neighboring_residue_threshold", + "ligand_neighboring_ligand_threshold", + "ligand_crystal_contacts", + "ligand_waters", + "ligand_selection", + "ligand_pocket_residues", + "ligand_interactions_counter", + }.isdisjoint(annotation.columns) + chain_types = entry.chains_to_df().set_index("chain_asym_id")["chain_receptor_type"] + assert {chain_types[chain] for chain in ["A", "B", "C", "D"]} == {"dna"} + assert {chain_types[chain] for chain in ["E", "F"]} == {"protein"} + + +def test_entry_chain_table_includes_full_sequences(cif_8ufz): + entry = Entry.from_cif_file(cif_8ufz, include_ligands=False) + chain_rows = entry.chains_to_df().set_index("chain_asym_id") + + assert chain_rows.loc["E", "chain_sequence"] == entry.chain_to_seqres["E"] + assert chain_rows.loc["E", "chain_sequence"] + + +def test_entry_protein_only_mode_retains_chains_and_assemblies(cif_8ufz): + with pytest.raises( + ValueError, + match="entry ingest must include ligands, interfaces, or both", + ): + Entry.from_cif_file( + cif_8ufz, + include_ligands=False, + include_interfaces=False, + ) -def test_ligand_fix_to_valid_imatinib(cif_2hyy, mock_alternative_datasets): - entry_dir = mock_alternative_datasets("2hyy") entry = Entry.from_cif_file( - cif_2hyy, - save_folder=entry_dir, + cif_8ufz, + include_ligands=False, + include_interfaces=False, + protein_only=True, ) - lig = entry.systems["2hyy__1__1.A__1.E"].ligands[0] - # before fix it is invalid - assert lig.is_invalid == False - outsdffile = entry_dir / "2hyy__1__1.A__1.E/ligand_files/1.E.sdf" - assert outsdffile.is_file() - rdmol_sdf = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] - rdmol_smi = Chem.MolFromSmiles(lig.smiles) - # check that numnber of aromatic rings is undderstood correctly - # N.B. this is expected to be true for fully resolved systems - assert Chem.rdMolDescriptors.CalcNumAromaticRings( - rdmol_sdf - ) == Chem.rdMolDescriptors.CalcNumAromaticRings(rdmol_smi) + assert entry.chains + assert entry.biounit_chain_ids + assert not entry.systems + assert not entry.interfaces -def test_ligand_fix_to_valid_thalidomide(cif_7bqu, mock_alternative_datasets): - entry_dir = mock_alternative_datasets("7bqu") - entry = Entry.from_cif_file( - cif_7bqu, - save_folder=entry_dir, + +@pytest.mark.parametrize( + "cif_fixture, pdb_id, ccd_code, sdf_name, expected_aromatic_rings, golden_smiles", + [ + # Imatinib (STI) in 2hyy, fully resolved: 2 benzene + pyridine + pyrimidine. + ( + "cif_2hyy", + "2hyy", + "STI", + "E.sdf", + 4, + "Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C", + ), + # EF2 (phthalimide + glutarimide) in 7bqu, fully resolved: one aromatic ring. + ( + "cif_7bqu", + "7bqu", + "EF2", + "C.sdf", + 1, + "c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O", + ), + ], +) +def test_ligand_fix_to_valid( + cif_fixture, + pdb_id, + ccd_code, + sdf_name, + expected_aromatic_rings, + golden_smiles, + mock_alternative_datasets, + request, +): + """A fully-resolved ligand is rebuilt to the correct covalent structure. + + Beyond the SDF-vs-SMILES self-agreement (two pipeline artifacts), both are + checked against INDEPENDENT ground truth: the known aromatic-ring count and + the reference structure's stereo-free InChIKey skeleton (first block โ€” + connectivity only, robust to protonation/canonicalization). This catches a + wrong-but-self-consistent bond perception that an SDF-vs-SMILES check alone + would pass. + """ + from rdkit.Chem.inchi import MolToInchiKey + from rdkit.Chem.rdMolDescriptors import CalcNumAromaticRings + + cif_path = request.getfixturevalue(cif_fixture) + entry_dir = mock_alternative_datasets(pdb_id) + entry = Entry.from_cif_file(cif_path, save_folder=entry_dir) + + lig = next( + ( + lig + for system in entry.systems.values() + for lig in system.ligands + if lig.ccd_code == ccd_code + ), + None, ) - lig = entry.systems["7bqu__1__1.A_1.B__1.C"].ligands[0] - assert lig.is_invalid == False - outsdffile = entry_dir / "7bqu__1__1.A_1.B__1.C/ligand_files/1.C.sdf" + assert lig is not None, f"{ccd_code} ligand not found in any system" + assert lig.is_invalid is False + + outsdffile = entry_dir / pdb_id / "ligand_files" / sdf_name assert outsdffile.is_file() rdmol_sdf = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] rdmol_smi = Chem.MolFromSmiles(lig.smiles) - # check that numnber of aromatic rings is undderstood correctly - # N.B. this is expected to be true for fully resolved systems - assert Chem.rdMolDescriptors.CalcNumAromaticRings( - rdmol_sdf - ) == Chem.rdMolDescriptors.CalcNumAromaticRings(rdmol_smi) + + # SDF (3D-resolved) and SMILES agree AND match the independently known count. + assert ( + CalcNumAromaticRings(rdmol_sdf) + == CalcNumAromaticRings(rdmol_smi) + == expected_aromatic_rings + ) + + # Independent identity: both artifacts match the reference structure's + # stereo-free InChIKey skeleton. + golden_skeleton = MolToInchiKey(Chem.MolFromSmiles(golden_smiles)).split("-")[0] + assert MolToInchiKey(rdmol_sdf).split("-")[0] == golden_skeleton + assert MolToInchiKey(rdmol_smi).split("-")[0] == golden_skeleton def test_partially_resolved_substructure_JEF(cif_1ngx, mock_alternative_datasets): @@ -6772,7 +2992,7 @@ def test_partially_resolved_substructure_JEF(cif_1ngx, mock_alternative_datasets lig = entry.systems["1ngx__1__1.A_1.B__1.E"].ligands[0] assert lig.is_invalid == False assert lig.num_unresolved_heavy_atoms == 13 - outsdffile = entry_dir / "1ngx__1__1.A_1.B__1.E/ligand_files/1.E.sdf" + outsdffile = entry_dir / "1ngx" / "ligand_files" / "E.sdf" assert outsdffile.is_file() rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] assert Chem.SanitizeMol(rdmol) == Chem.rdmolops.SanitizeFlags.SANITIZE_NONE @@ -6788,10 +3008,18 @@ def test_distorted_molecule_template_fix(cif_3grt, mock_alternative_datasets): cif_3grt, save_folder=entry_dir, ) - lig = entry.systems["3grt__1__1.A_2.A__1.B"].ligands[0] + # FAD(B) and TS2(C) may group via shared pocket residues + lig = None + for system in entry.systems.values(): + for l in system.ligands: + if l.ccd_code == "FAD": + lig = l + break + assert lig is not None, "FAD ligand not found in any system" assert lig.is_invalid == False - outsdffile = entry_dir / "3grt__1__1.A_2.A__1.B/ligand_files/1.B.sdf" - assert outsdffile.is_file() + # Check SDF was saved and is valid + outsdffile = entry_dir / "3grt" / "ligand_files" / f"{lig.asym_id}.sdf" + assert outsdffile.is_file(), f"SDF not found at {outsdffile}" rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] assert Chem.SanitizeMol(rdmol) == Chem.rdmolops.SanitizeFlags.SANITIZE_NONE @@ -6802,8 +3030,8 @@ def test_hydrogen_removed_save(cif_7az3, mock_alternative_datasets): cif_7az3, save_folder=entry_dir, ) - pli_entry = list(entry.systems.keys())[0] - outsdffile = entry_dir / pli_entry / f"ligand_files/{pli_entry[-3:]}.sdf" + ligand = next(iter(entry.systems.values())).ligands[0] + outsdffile = entry_dir / "7az3" / "ligand_files" / f"{ligand.asym_id}.sdf" assert outsdffile.is_file() rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=False, sanitize=False)[0] assert sum([at.GetAtomicNum() == 1 for at in rdmol.GetAtoms()]) == 0 @@ -6816,8 +3044,8 @@ def test_too_many_hydrogens(cif_6ntj, mock_alternative_datasets): cif_6ntj, save_folder=entry_dir, ) - pli_entry = list(entry.systems.keys())[0] - outsdffile = entry_dir / pli_entry / f"ligand_files/{pli_entry[-3:]}.sdf" + ligand = next(iter(entry.systems.values())).ligands[0] + outsdffile = entry_dir / "6ntj" / "ligand_files" / f"{ligand.asym_id}.sdf" assert outsdffile.is_file() rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=False, sanitize=False)[0] assert sum([at.GetAtomicNum() == 1 for at in rdmol.GetAtoms()]) == 0 @@ -6825,11 +3053,21 @@ def test_too_many_hydrogens(cif_6ntj, mock_alternative_datasets): def test_disconnected_ligand_fix(cif_4nhc, mock_alternative_datasets): + """4nhc chain C is a 17-residue peptide ligand (with min_polymer_size=20). + + Tests that a fragmented peptide gets fixed to a valid, connected SDF. + """ entry_dir = mock_alternative_datasets("4nhc") - entry = Entry.from_cif_file(cif_4nhc, save_folder=entry_dir, skip_posebusters=True) + # Use threshold 20 so the 17-residue peptide is classified as ligand + entry = Entry.from_cif_file( + cif_4nhc, + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + min_polymer_size=20, + ) lig = entry.systems["4nhc__1__1.A_1.B__1.C"].ligands[0] assert lig.is_invalid == False - outsdffile = entry_dir / "4nhc__1__1.A_1.B__1.C/ligand_files/1.C.sdf" + outsdffile = entry_dir / "4nhc" / "ligand_files" / "C.sdf" assert outsdffile.is_file() rdmol = Chem.SDMolSupplier(str(outsdffile), removeHs=True)[0] assert Chem.SanitizeMol(rdmol) == Chem.rdmolops.SanitizeFlags.SANITIZE_NONE @@ -6838,7 +3076,11 @@ def test_disconnected_ligand_fix(cif_4nhc, mock_alternative_datasets): def test_binding_affinity(cif_4jvn, mock_alternative_datasets): entry_dir = mock_alternative_datasets("4jvn") - entry = Entry.from_cif_file(cif_4jvn, save_folder=entry_dir, skip_posebusters=True) + entry = Entry.from_cif_file( + cif_4jvn, + save_folder=entry_dir, + data_dir=entry_dir.parent.parent, + ) target_value = 7.638272164 affinity = 0.0 for sys in entry.systems.values(): diff --git a/tests/test_cif_utils.py b/tests/test_cif_utils.py new file mode 100644 index 000000000..cbbae6862 --- /dev/null +++ b/tests/test_cif_utils.py @@ -0,0 +1,1445 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Tests for custom CIF processing with missing bond orders. + +These tests verify that: +1. Missing _chem_comp_bond in CIF files is detected and raises an error +2. Known CCD compounds (ATP, etc.) are skipped โ€” no SMILES needed +3. Bond orders can be assigned from SMILES and written to the CIF +4. The enriched CIF can be read back with correct bond information +""" + +from __future__ import annotations + +import logging +import shutil +from pathlib import Path + +import biotite.structure as struc +import biotite.structure.io.pdbx as pdbx +import numpy as np +import pytest +import yaml + +from plinder.data.annotations.cif_utils import ( + MissingBondOrderError, + assign_bond_orders_from_smiles, + build_biounit, + check_cif_bond_orders, + get_entry_info, + get_entry_taxonomy, + get_legacy_chain_instance_mapping, + get_structure_with_altloc, + get_unknown_ligand_ids, + remove_nonphysical_bonds, +) + +CUSTOM_CIF_DIR = Path(__file__).parent / "test_data" / "custom_cif" +BOLTZ_CIF = CUSTOM_CIF_DIR / "boltz_8c3u_input_model_0.cif" +BOLTZ_INPUT_YAML = CUSTOM_CIF_DIR / "boltz_8c3u_input.yaml" + + +def _load_boltz_ligand_smiles() -> str: + """Parse the ligand SMILES from the Boltz input YAML (single source of truth).""" + config = yaml.safe_load(BOLTZ_INPUT_YAML.read_text()) + for seq in config["sequences"]: + if "ligand" in seq: + return seq["ligand"]["smiles"] + raise ValueError(f"No ligand SMILES found in {BOLTZ_INPUT_YAML}") + + +LIGAND_SMILES = _load_boltz_ligand_smiles() + + +@pytest.mark.parametrize( + "refinement,em,expected", + [ + (None, "3.2", "3.2"), + ("1.8", None, "1.8"), + ("1.8", "3.2", "1.8"), + ("?", "3.2", "3.2"), + (".", "3.2", "3.2"), + (None, "?", None), + (None, ".", None), + (None, None, None), + ], +) +def test_entry_resolution_uses_em_when_refinement_is_unavailable( + refinement, em, expected +): + block = pdbx.CIFBlock() + if refinement is not None: + block["refine"] = pdbx.CIFCategory({"ls_d_res_high": [refinement]}) + if em is not None: + block["em_3d_reconstruction"] = pdbx.CIFCategory({"resolution": [em]}) + assert get_entry_info(block)["entry_resolution"] == expected + + +def test_get_entry_taxonomy_collects_all_source_categories_and_hosts(): + block = pdbx.CIFBlock() + block["entity_src_gen"] = pdbx.CIFCategory( + { + "entity_id": ["1", "2"], + "pdbx_gene_src_ncbi_taxonomy_id": ["9606", "?"], + "pdbx_gene_src_scientific_name": ["Homo sapiens", "synthetic construct"], + "pdbx_host_org_ncbi_taxonomy_id": ["562", "562"], + "pdbx_host_org_scientific_name": ["Escherichia coli", "Escherichia coli"], + } + ) + block["entity_src_nat"] = pdbx.CIFCategory( + { + "entity_id": ["3"], + "pdbx_ncbi_taxonomy_id": ["10090"], + "pdbx_organism_scientific": ["Mus musculus"], + } + ) + block["pdbx_entity_src_syn"] = pdbx.CIFCategory( + { + "entity_id": ["4"], + "ncbi_taxonomy_id": ["32630"], + "organism_scientific": ["synthetic construct"], + } + ) + + assert get_entry_taxonomy(block) == { + "source_taxonomy_ids": [9606, 10090, 32630], + "source_organism_names": [ + "Homo sapiens", + "Mus musculus", + "synthetic construct", + ], + "host_taxonomy_ids": [562], + "host_organism_names": ["Escherichia coli"], + } + + +def _nucleotide_chain(residue_names: list[str]) -> struc.AtomArray: + atom_names: list[str] = [] + res_ids: list[int] = [] + expanded_residue_names: list[str] = [] + for res_id, residue_name in enumerate(residue_names, start=1): + names = ["P", "C4'", "C3'", "O3'"] + if residue_name in {"A", "C", "G", "U", "I"}: + names.append("O2'") + atom_names.extend(names) + res_ids.extend([res_id] * len(names)) + expanded_residue_names.extend([residue_name] * len(names)) + atoms = struc.AtomArray(len(atom_names)) + atoms.coord = np.arange(len(atom_names) * 3).reshape(-1, 3) + atoms.chain_id = np.array(["A"] * len(atom_names)) + atoms.res_id = np.array(res_ids) + atoms.res_name = np.array(expanded_residue_names) + atoms.atom_name = np.array(atom_names) + atoms.element = np.array(["P" if name == "P" else name[0] for name in atom_names]) + atoms.hetero = np.zeros(len(atom_names), dtype=bool) + return atoms + + +@pytest.mark.parametrize( + ("residue_names", "expected"), + [ + (["DA", "DC"], "polydeoxyribonucleotide"), + (["A", "C"], "polyribonucleotide"), + ( + ["DA", "C"], + "polydeoxyribonucleotide/polyribonucleotide hybrid", + ), + ], +) +def test_coordinate_chain_type_distinguishes_dna_and_rna(residue_names, expected): + from plinder.data.annotations.aggregate_annotations import ( + _chain_type_from_coordinates, + ) + + assert _chain_type_from_coordinates(_nucleotide_chain(residue_names)) == expected + + +def test_deposited_first_altloc_accepts_numeric_ids(): + atoms = struc.AtomArray(5) + atoms.coord = np.arange(15).reshape(5, 3) + atoms.chain_id = np.array(["A"] * 5) + atoms.res_id = np.array([1] * 5) + atoms.res_name = np.array(["LIG"] * 5) + atoms.atom_name = np.array(["C", "X", "X", "Y", "Y"]) + atoms.element = np.array(["C"] * 5) + atoms.hetero = np.ones(5, dtype=bool) + atoms.set_annotation("occupancy", np.array([1.0, 0.486, 0.514, 0.486, 0.514])) + cif_file = pdbx.CIFFile() + pdbx.set_structure(cif_file, atoms) + block = cif_file.block + original_ids = [".", "1", "2", "1", "2"] + block["atom_site"]["label_alt_id"] = pdbx.CIFColumn(original_ids) + + filtered = get_structure_with_altloc( + cif_file, + model=1, + use_author_fields=False, + extra_fields=["occupancy"], + ) + + assert filtered.atom_name.tolist() == ["C", "X", "Y"] + assert filtered.occupancy.tolist() == [1.0, 0.486, 0.486] + assert filtered.selected_altloc_id.tolist() == ["1", "1", "1"] + assert block["atom_site"]["label_alt_id"].as_array(str).tolist() == original_ids + + +def test_selected_altloc_survives_hydrogen_removal(): + atoms = struc.AtomArray(3) + atoms.coord = np.arange(9).reshape(3, 3) + atoms.chain_id = np.array(["A"] * 3) + atoms.res_id = np.array([1] * 3) + atoms.res_name = np.array(["LIG"] * 3) + atoms.atom_name = np.array(["C", "H1", "H1"]) + atoms.element = np.array(["C", "H", "H"]) + atoms.hetero = np.ones(3, dtype=bool) + cif_file = pdbx.CIFFile() + pdbx.set_structure(cif_file, atoms) + cif_file.block["atom_site"]["label_alt_id"] = pdbx.CIFColumn([".", "A", "B"]) + + filtered = get_structure_with_altloc(cif_file) + heavy_atoms = filtered[filtered.element != "H"] + + assert filtered.selected_altloc_id.tolist() == ["A", "A"] + assert heavy_atoms.selected_altloc_id.tolist() == ["A"] + + +def test_build_biounit_normalizes_altlocs_and_uses_deposited_first(monkeypatch): + atoms = struc.AtomArray(2) + atoms.coord = np.zeros((2, 3)) + atoms.chain_id = np.array(["A", "A"]) + atoms.res_id = np.array([1, 1]) + atoms.res_name = np.array(["LIG", "LIG"]) + atoms.atom_name = np.array(["C1", "C1"]) + atoms.element = np.array(["C", "C"]) + atoms.hetero = np.ones(2, dtype=bool) + cif_file = pdbx.CIFFile() + pdbx.set_structure(cif_file, atoms) + original_ids = ["1", "2"] + cif_file.block["atom_site"]["label_alt_id"] = pdbx.CIFColumn(original_ids) + + def fake_get_assembly(cif, **kwargs): + assert kwargs["altloc"] == "first" + assert cif.block["atom_site"]["label_alt_id"].as_array(str).tolist() == [ + "A", + "B", + ] + assembly = struc.AtomArray(1) + assembly.coord = np.zeros((1, 3)) + assembly.chain_id = np.array(["A"]) + assembly.res_id = np.array([1]) + assembly.res_name = np.array(["LIG"]) + assembly.atom_name = np.array(["C1"]) + assembly.element = np.array(["C"]) + assembly.set_annotation("sym_id", np.array([0])) + assembly.set_annotation("label_asym_id", np.array(["A"])) + assembly.bonds = struc.BondList(1) + return assembly + + monkeypatch.setattr(pdbx, "get_assembly", fake_get_assembly) + + assembly = build_biounit(cif_file, "1") + + assert assembly.chain_id.tolist() == ["1.A"] + assert assembly.legacy_chain_id.tolist() == ["1.A"] + assert ( + cif_file.block["atom_site"]["label_alt_id"].as_array(str).tolist() + == original_ids + ) + + +def test_legacy_chain_instance_mapping_uses_global_operation_order(): + block = pdbx.CIFBlock() + block["pdbx_struct_assembly_gen"] = pdbx.CIFCategory( + { + "assembly_id": ["1", "1", "1", "2"], + "oper_expression": ["1", "(2-3)", "(4,5)(6-7)", "1"], + "asym_id_list": ["A,C", "B,C", "A", "A"], + } + ) + + assert get_legacy_chain_instance_mapping(block, "1") == { + "1.A": "1.A", + "2.A": "4.A", + "3.A": "5.A", + "4.A": "6.A", + "5.A": "7.A", + "1.B": "2.B", + "2.B": "3.B", + "1.C": "1.C", + "2.C": "2.C", + "3.C": "3.C", + } + + +def test_branched_residue_numbering_patches_and_restores(): + """Branched sugars (label_seq_id ".") get distinct numbering from + pdbx_branch_scheme.num inside the context, restored to "." on exit so + ligand-chain detection is unaffected.""" + from plinder.data.annotations.cif_utils import _branched_residue_numbering + + cif_file = pdbx.CIFFile() + block = pdbx.CIFBlock() + cif_file["test"] = block + block["atom_site"] = pdbx.CIFCategory( + { + "label_asym_id": ["B", "B", "B"], + "label_comp_id": ["GLC", "GLC", "GLC"], + "label_seq_id": [".", ".", "."], + "label_atom_id": ["C1", "C1", "C1"], + "auth_seq_id": ["1", "2", "3"], + } + ) + block["pdbx_branch_scheme"] = pdbx.CIFCategory( + { + "asym_id": ["B", "B", "B"], + "auth_seq_num": ["1", "2", "3"], + "num": ["1", "2", "3"], + } + ) + + with _branched_residue_numbering(cif_file): + inside = block["atom_site"]["label_seq_id"].as_array(str).tolist() + after = block["atom_site"]["label_seq_id"].as_array(str).tolist() + + assert inside == ["1", "2", "3"] + assert after == [".", ".", "."] + + +def test_remove_nonphysical_bonds_drops_long_bonds(caplog): + """Bonds longer than the element-pair covalent max are removed; the cause is + logged as a residue-ambiguity clash (same res_id) or inter-residue + inference (different res_id). Real-length bonds are kept.""" + atoms = struc.AtomArray(4) + atoms.chain_id = np.array(["A", "A", "A", "A"]) + atoms.res_id = np.array([1, 1, 2, 1]) + atoms.res_name = np.array(["LIG", "LIG", "LIG", "LIG"]) + atoms.atom_name = np.array(["C", "O", "N", "CX"]) + atoms.element = np.array(["C", "O", "N", "C"]) + atoms.coord = np.array( + [[0.0, 0, 0], [1.4, 0, 0], [5.0, 0, 0], [6.0, 0, 0]], dtype=np.float32 + ) + atoms.bonds = struc.BondList(4) + atoms.bonds.add_bond(0, 1, struc.BondType.SINGLE) # C-O 1.4 A -> keep + atoms.bonds.add_bond(0, 2, struc.BondType.SINGLE) # C-N 5 A, res 1<->2 -> inference + atoms.bonds.add_bond(0, 3, struc.BondType.SINGLE) # C-C 6 A, same res 1 -> clash + + with caplog.at_level(logging.WARNING, logger="plinder.data.annotations.cif_utils"): + remove_nonphysical_bonds(atoms) + + kept = {frozenset((int(a), int(b))) for a, b, _ in atoms.bonds.as_array()} + assert kept == {frozenset((0, 1))} + assert "inter-residue inference" in caplog.text + assert "residue-ambiguity clash" in caplog.text + + +@pytest.fixture +def boltz_cif(tmp_path): + """Copy Boltz CIF to temp dir โ€” tests modify it in-place.""" + dst = tmp_path / "boltz_model.cif" + shutil.copy(BOLTZ_CIF, dst) + return dst + + +def test_boltz_cif_has_no_bond_orders(boltz_cif): + """Boltz output CIF should have no _chem_comp_bond category.""" + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + assert "chem_comp_bond" not in block + + +def test_unknown_ligand_ids_detects_lig(boltz_cif): + """LIG is not in CCD, so it should be flagged as unknown.""" + unknown = get_unknown_ligand_ids(boltz_cif) + assert "LIG" in unknown + + +def test_unknown_ligand_ids_scans_model_1_only(boltz_cif): + """A component present only in a later model must not be flagged. + + Only model 1 is built downstream, so the unknown-ligand gate scans + model 1 alone. Otherwise a later-model-only ligand would trigger a + spurious MissingBondOrderError, discarding the whole entry even though + the model actually used (model 1) is fine. + """ + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + atom_site = block["atom_site"] + columns = {col: list(atom_site[col].as_array()) for col in atom_site.keys()} + if "pdbx_PDB_model_num" not in columns: + columns["pdbx_PDB_model_num"] = ["1"] * len(columns["label_comp_id"]) + + # Duplicate every atom into a second model, relabelling the copies as a + # brand-new unknown HETATM component that exists ONLY in model 2. + n_orig = len(columns["label_comp_id"]) + for i in range(n_orig): + for col in columns: + columns[col].append(columns[col][i]) + columns["pdbx_PDB_model_num"][n_orig + i] = "2" + columns["group_PDB"][n_orig + i] = "HETATM" + columns["label_comp_id"][n_orig + i] = "ZZZ" + block["atom_site"] = pdbx.CIFCategory(columns) + + unknown = get_unknown_ligand_ids(f) + assert "LIG" in unknown # model-1 unknown still detected + assert "ZZZ" not in unknown # model-2-only component ignored + + +def test_known_compounds_not_flagged(boltz_cif): + """Known CCD compounds like ATP should not be flagged as unknown.""" + # Inject fake ATP HETATMs into the CIF (enough to match CCD atom count) + import biotite.structure.info as info + from biotite.structure import filter_heavy + + atp_ref = info.residue("ATP") + atp_heavy = atp_ref[filter_heavy(atp_ref)] + + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + atom_site = block["atom_site"] + + columns = {} + for col_name in atom_site.keys(): + columns[col_name] = list(atom_site[col_name].as_array()) + + # Add ATP atoms with correct CCD atom names + for i in range(len(atp_heavy)): + for col_name in columns: + columns[col_name].append(columns[col_name][-1]) + n = len(columns["group_PDB"]) - 1 + columns["group_PDB"][n] = "HETATM" + columns["label_comp_id"][n] = "ATP" + columns["label_atom_id"][n] = atp_heavy.atom_name[i] + if "type_symbol" in columns: + columns["type_symbol"][n] = atp_heavy.element[i] + + block["atom_site"] = pdbx.CIFCategory(columns) + modified = boltz_cif.parent / "with_atp.cif" + f.write(str(modified)) + + unknown = get_unknown_ligand_ids(modified) + assert "ATP" not in unknown, "ATP is a known CCD compound, should not be flagged" + assert "LIG" in unknown, "LIG should still be flagged" + + +def test_check_cif_bond_orders_raises_on_unknown(boltz_cif): + """check_cif_bond_orders should raise for unknown ligands without bonds.""" + with pytest.raises(MissingBondOrderError, match="unknown ligands"): + check_cif_bond_orders(boltz_cif) + + +def test_assign_bond_orders_from_smiles(boltz_cif): + """Assigning bond orders from SMILES should write _chem_comp_bond.""" + output = boltz_cif.parent / "enriched.cif" + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": LIGAND_SMILES}, + output_path=output, + ) + + f = pdbx.CIFFile.read(str(output)) + block = list(f.values())[0] + assert "chem_comp_bond" in block + + bond_cat = block["chem_comp_bond"] + comp_ids = bond_cat["comp_id"].as_array() + orders = set(bond_cat["value_order"].as_array()) + + assert all(c == "LIG" for c in comp_ids) + assert len(comp_ids) > 0 + assert "sing" in orders or "arom" in orders + assert "doub" in orders or "arom" in orders + + +def test_check_passes_after_enrichment(boltz_cif): + """After enrichment, check_cif_bond_orders should not raise.""" + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": LIGAND_SMILES}, + ) + check_cif_bond_orders(boltz_cif) + + +def test_assign_skips_known_compounds(boltz_cif): + """Providing SMILES for a known compound should be silently skipped.""" + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={ + "LIG": LIGAND_SMILES, + "ATP": "dummy_will_be_skipped", # ATP is known, won't be processed + }, + ) + check_cif_bond_orders(boltz_cif) + + +def test_assign_missing_smiles_raises(boltz_cif): + """Not providing SMILES for an unknown ligand should raise.""" + with pytest.raises(MissingBondOrderError, match="need SMILES"): + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={}, # LIG is unknown but no SMILES given + ) + + +def test_assign_invalid_smiles_raises(boltz_cif): + """Invalid SMILES should raise ValueError.""" + with pytest.raises(ValueError, match="Invalid SMILES"): + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": "not_a_smiles!!!"}, + ) + + +def test_assign_atom_count_mismatch_raises(boltz_cif): + """Default positional path should raise when heavy-atom count differs.""" + # Truncated SMILES โ€” fewer atoms than the CIF ligand + short_smiles = "CC" + with pytest.raises(ValueError, match="Atom count mismatch"): + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": short_smiles}, + ) + + +def test_assign_element_mismatch_raises(boltz_cif): + """Default positional path should raise when elements don't match. + + Same heavy-atom count as LIG but with a different first-atom element + (N instead of C) to force a position-0 element mismatch. + """ + # LIG has 35 heavy atoms starting with C (methyl group). Build a + # SMILES with the same count but starting with N to trigger a + # position-0 element mismatch. + lig_atom_count = 35 + mismatched_smiles = "N" + "C" * (lig_atom_count - 1) + with pytest.raises(ValueError, match="Element mismatch.*position 0"): + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": mismatched_smiles}, + ) + + +def test_assign_force_substructure_match_succeeds(boltz_cif): + """Opt-in substructure match path should still work end-to-end.""" + assign_bond_orders_from_smiles( + boltz_cif, + ligand_smiles={"LIG": LIGAND_SMILES}, + force_substructure_match=True, + ) + check_cif_bond_orders(boltz_cif) + + +def test_assign_rejects_divergent_atom_naming(boltz_cif, tmp_path): + """Multi-instance custom comp_ids with divergent atom names must raise. + + Duplicate the LIG residue and rename atom 0 of the second instance โ€” + mmCIF ``_chem_comp_bond`` keys by comp_id, so biotite would silently + fail to apply bonds to the second instance. We must raise a clear + error rather than emit chemically wrong/incomplete bonds. + """ + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + atom_site = block["atom_site"] + columns = {col: list(atom_site[col].as_array()) for col in atom_site.keys()} + lig_indices = [i for i, c in enumerate(columns["label_comp_id"]) if c == "LIG"] + next_atom_id = max(int(x) for x in columns["id"]) + 1 if "id" in columns else None + + new_indices = [] + for src in lig_indices: + for col_name in columns: + columns[col_name].append(columns[col_name][src]) + n = len(columns["label_comp_id"]) - 1 + columns["label_asym_id"][n] = "C" + if "auth_asym_id" in columns: + columns["auth_asym_id"][n] = "C" + if next_atom_id is not None: + columns["id"][n] = str(next_atom_id) + next_atom_id += 1 + new_indices.append(n) + # Rename one atom in the duplicate instance to break alignment + columns["label_atom_id"][new_indices[0]] = "X_RENAMED" + + block["atom_site"] = pdbx.CIFCategory(columns) + divergent = tmp_path / "divergent.cif" + f.write(str(divergent)) + + with pytest.raises(ValueError, match="disagree on heavy-atom"): + assign_bond_orders_from_smiles(divergent, ligand_smiles={"LIG": LIGAND_SMILES}) + + +def test_assign_handles_multi_instance_comp_id(boltz_cif, tmp_path): + """Multi-instance custom comp_ids must enrich without atom-count mismatch. + + Duplicate the LIG residue in the CIF so the file has 2 instances of + the same comp_id. The positional path used to fail with an atom-count + mismatch (2 * 35 != 35); now ``enrich_cif_with_smiles_bonds`` picks + one representative instance and writes a single ``_chem_comp_bond`` + entry that biotite applies to all copies. + """ + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + atom_site = block["atom_site"] + + columns = {col: list(atom_site[col].as_array()) for col in atom_site.keys()} + lig_indices = [i for i, c in enumerate(columns["label_comp_id"]) if c == "LIG"] + assert lig_indices, "test setup expects original LIG atoms" + + # Duplicate every LIG row, change the chain to 'C' to mark the second + # instance as a distinct copy (same comp_id, different chain/res_id). + next_atom_id = max(int(x) for x in columns["id"]) + 1 if "id" in columns else None + for src in lig_indices: + for col_name in columns: + columns[col_name].append(columns[col_name][src]) + n = len(columns["label_comp_id"]) - 1 + columns["label_asym_id"][n] = "C" + if "auth_asym_id" in columns: + columns["auth_asym_id"][n] = "C" + if next_atom_id is not None: + columns["id"][n] = str(next_atom_id) + next_atom_id += 1 + + block["atom_site"] = pdbx.CIFCategory(columns) + duplicated = tmp_path / "duplicated.cif" + f.write(str(duplicated)) + + # Should NOT raise atom count mismatch + output = tmp_path / "enriched.cif" + assign_bond_orders_from_smiles( + duplicated, ligand_smiles={"LIG": LIGAND_SMILES}, output_path=output + ) + block = list(pdbx.CIFFile.read(str(output)).values())[0] + bond_cat = block["chem_comp_bond"] + lig_bonds = sum(1 for c in bond_cat["comp_id"].as_array() if c == "LIG") + # Bonds defined exactly once for the comp_id, regardless of N copies + from rdkit import Chem + + template = Chem.MolFromSmiles(LIGAND_SMILES) + expected_bonds = Chem.RemoveHs(template, sanitize=False).GetNumBonds() + assert lig_bonds == expected_bonds, ( + f"Expected {expected_bonds} LIG bonds (one per template bond), got {lig_bonds}" + ) + + +# --------------------------------------------------------------------------- +# Integration tests: Entry.from_custom_cif_file +# --------------------------------------------------------------------------- + + +def test_custom_cif_modes_distinguish_assembled_from_deposited_pdb(test_dir): + from plinder.data.annotations.aggregate_annotations import Entry + + cif = test_dir / "interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz" + assembled = Entry.from_custom_cif_file( + pdb_id="custom_7cm8", + cif_file=cif, + structure_mode="as_is", + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + deposited = Entry.from_custom_cif_file( + pdb_id=None, + cif_file=cif, + structure_mode="pdb", + assembly_ids=["1"], + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + + assert assembled.pdb_id == "custom_7cm8" + assert assembled.interfaces == [] + assert deposited.pdb_id == "7cm8" + assert [interface.system_id for interface in deposited.interfaces] == [ + "7cm8__1__1.A--2.A" + ] + assert set(deposited.biounit_chain_ids) == {"1"} + + +def test_custom_pdb_mode_reuses_optional_atom_site_defaults(test_dir, tmp_path): + from plinder.data.annotations.aggregate_annotations import Entry + from plinder.data.annotations.cif_utils import read_mmcif_file + + source = test_dir / "interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz" + cif_file = read_mmcif_file(source) + atom_site = list(cif_file.values())[0]["atom_site"] + del atom_site["pdbx_PDB_model_num"] + del atom_site["pdbx_PDB_ins_code"] + minimal = tmp_path / "7cm8_without_optional_atom_site.cif" + cif_file.write(str(minimal)) + + entry = Entry.from_custom_cif_file( + pdb_id=None, + cif_file=minimal, + structure_mode="pdb", + assembly_ids=["1"], + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + + assert entry.pdb_id == "7cm8" + assert set(entry.biounit_chain_ids) == {"1"} + + +def test_custom_as_is_mode_mirrors_pdb_ingest_for_identity_assembly(test_dir): + """``as_is`` ingest runs the PDB ingest logic on the supplied coordinates. + + 1qz5 (ATP, KAB, and calcium ions) has one assembly built from the identity + operation alone, so both paths must agree on metadata, chains, deferred-ion + handling, systems, and ligand annotations; only the entry ID differs. + """ + from plinder.data.annotations.aggregate_annotations import Entry + + cif = test_dir / "xx/pdb_00001qz5/pdb_00001qz5_xyz-enrich.cif.gz" + deposited = Entry.from_cif_file(cif, include_interfaces=False) + assembled = Entry.from_custom_cif_file( + pdb_id="custom_1qz5", + cif_file=cif, + structure_mode="as_is", + include_interfaces=False, + ) + + def summary(entry): + prefix = f"{entry.pdb_id}__" + return { + "release_date": entry.release_date, + "resolution": entry.resolution, + "determination_method": entry.determination_method, + "chain_to_seqres": entry.chain_to_seqres, + "covalent_bonds": entry.covalent_bonds, + "chains": sorted(entry.chains), + "mappings": { + asym_id: chain.mappings for asym_id, chain in entry.chains.items() + }, + "ligand_like_chains": sorted(entry.ligand_like_chains), + "biounit_chain_ids": entry.biounit_chain_ids, + "ligand_contact_counts": entry.biounit_ligand_contact_counts, + "systems": { + system_id.removeprefix(prefix): sorted( + ( + ligand.instance_chain, + ligand.ccd_code, + ligand.smiles, + ligand.is_ion, + ligand.is_artifact, + ligand.is_proper, + ligand.is_covalent, + ) + for ligand in system.ligands + ) + for system_id, system in entry.systems.items() + }, + } + + assert deposited.pdb_id == "1qz5" + assert assembled.pdb_id == "custom_1qz5" + assert deposited.release_date + assert deposited.systems + assert summary(assembled) == summary(deposited) + # Deferred ions are retained only through a proper primary ligand. + ion_systems = [ + system + for system in assembled.systems.values() + if any(ligand.is_ion for ligand in system.ligands) + ] + assert ion_systems + assert all( + any(ligand.is_proper for ligand in system.ligands) for system in ion_systems + ) + + +def test_custom_as_is_mode_detects_interface_in_supplied_coordinates(test_dir): + from plinder.data.annotations.aggregate_annotations import Entry + + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + entry = Entry.from_custom_cif_file( + pdb_id="custom_7cma", + cif_file=cif, + structure_mode="as_is", + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + + assert [interface.system_id for interface in entry.interfaces] == [ + "custom_7cma__1__1.A--1.B" + ] + + +def test_custom_interface_only_mode_preserves_saved_ligands(test_dir, tmp_path): + from plinder.data.annotations.aggregate_annotations import Entry + + ligand_file = tmp_path / "custom_7cma/ligand_files/A.sdf" + ligand_file.parent.mkdir(parents=True) + ligand_file.write_text("existing canonical ligand") + cif = test_dir / "interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz" + + Entry.from_custom_cif_file( + pdb_id="custom_7cma", + cif_file=cif, + structure_mode="as_is", + save_folder=tmp_path, + include_ligands=False, + include_interfaces=True, + interface_annotate_prodigy=False, + ) + + assert ligand_file.read_text() == "existing canonical ligand" + + +def test_custom_pdb_output_does_not_infer_data_dir(cif_6i41, tmp_path, monkeypatch): + from plinder.data.annotations import aggregate_annotations as agg + from plinder.data.annotations.aggregate_annotations import Entry + + def unexpected_reference_lookup(_data_dir): + pytest.fail("save_folder must not be interpreted as data_dir") + + monkeypatch.setattr(agg, "get_artifact_codes", unexpected_reference_lookup) + Entry.from_custom_cif_file( + pdb_id=None, + cif_file=cif_6i41, + structure_mode="pdb", + assembly_ids=["1"], + save_folder=tmp_path / "standalone-output", + include_ligands=True, + include_interfaces=False, + ) + + assert list((tmp_path / "standalone-output/6i41/ligand_files").glob("*.sdf")) + + +def test_custom_cif_rejects_legacy_pdb_path(): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="must be mmCIF"): + Entry.from_custom_cif_file( + pdb_id="custom", + cif_file=Path("model.pdb"), + include_ligands=False, + include_interfaces=True, + ) + + +def test_custom_cif_reports_malformed_input(tmp_path): + from plinder.data.annotations.aggregate_annotations import Entry + + malformed = tmp_path / "malformed.cif" + malformed.write_text("this is not an mmCIF") + with pytest.raises(ValueError, match="cannot parse custom mmCIF"): + Entry.from_custom_cif_file( + pdb_id="custom", + cif_file=malformed, + include_ligands=False, + include_interfaces=True, + ) + + +def test_custom_cif_rejects_assembly_selection_in_as_is_mode(boltz_cif): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="only valid in pdb mode"): + Entry.from_custom_cif_file( + pdb_id="custom", + cif_file=boltz_cif, + assembly_ids=["1"], + ) + + +def test_custom_pdb_mode_uses_deposited_entry_id(boltz_cif): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="pdb_id must be None"): + Entry.from_custom_cif_file( + pdb_id="alias", + cif_file=boltz_cif, + structure_mode="pdb", + ) + + +def test_selected_assembly_ids_validates_requested_subset(): + from plinder.data.annotations.aggregate_annotations import _selected_assembly_ids + + assert _selected_assembly_ids(["1", "2"], ["2", "2", "1"]) == ["2", "1"] + assert _selected_assembly_ids(["1", "2"], "2") == ["2"] + with pytest.raises(ValueError, match="absent from the mmCIF"): + _selected_assembly_ids(["1"], ["2"]) + with pytest.raises(ValueError, match="must not be empty"): + _selected_assembly_ids(["1"], []) + + +def test_from_custom_cif_warns_on_multi_model(boltz_cif, tmp_path, monkeypatch): + """Multi-model CIFs (NMR ensembles, multi-sample) warn and use model 1.""" + from plinder.data.annotations import aggregate_annotations as agg + from plinder.data.annotations.aggregate_annotations import Entry + + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + atom_site = block["atom_site"] + columns = {col: list(atom_site[col].as_array()) for col in atom_site.keys()} + + # If the input has no model-num column, add one with all "1"s first. + if "pdbx_PDB_model_num" not in columns: + columns["pdbx_PDB_model_num"] = ["1"] * len(columns["label_comp_id"]) + + # Duplicate every atom under model "2" to create a 2-model CIF. + n_orig = len(columns["label_comp_id"]) + for i in range(n_orig): + for col_name in columns: + columns[col_name].append(columns[col_name][i]) + columns["pdbx_PDB_model_num"][n_orig + i] = "2" + + block["atom_site"] = pdbx.CIFCategory(columns) + multi = tmp_path / "two_models.cif" + f.write(str(multi)) + + # plinder's setup_logger sets propagate=False, so caplog can't see + # records via the root logger. Capture LOG.warning calls directly. + warnings: list[str] = [] + real_warning = agg.LOG.warning + monkeypatch.setattr( + agg.LOG, + "warning", + lambda msg, *a, **kw: warnings.append(str(msg)) or real_warning(msg, *a, **kw), + ) + + entry = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=multi, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + ) + + # A warning was emitted naming the model count + assert any("2 models" in w for w in warnings), ( + f"Expected warning about 2 models, got: {warnings}" + ) + # Parsing succeeded using model 1 โ€” entry has the same systems as + # the single-model run. + single_entry = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + ) + assert sorted(entry.systems.keys()) == sorted(single_entry.systems.keys()) + + +def test_from_custom_cif_raises_without_smiles(boltz_cif): + """from_custom_cif_file should raise when unknown ligands lack SMILES.""" + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(MissingBondOrderError): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ) + + +def test_from_custom_cif_with_smiles(boltz_cif): + """from_custom_cif_file should succeed when SMILES are provided. + + The input CIF must not be mutated on disk โ€” bond-order enrichment + happens on an in-memory copy. + """ + from plinder.data.annotations.aggregate_annotations import Entry + + before_bytes = boltz_cif.read_bytes() + + entry = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + ) + assert entry.pdb_id == "8c3u" + assert len(entry.systems) > 0, "Should detect at least one system" + + # Input file on disk must be byte-identical โ€” no side effects + assert boltz_cif.read_bytes() == before_bytes, ( + "from_custom_cif_file should not mutate the input CIF on disk" + ) + # And the original CIF should still have no _chem_comp_bond (unknown LIG) + f = pdbx.CIFFile.read(str(boltz_cif)) + block = list(f.values())[0] + assert "chem_comp_bond" not in block + + +def test_from_custom_cif_with_ccd_code(boltz_cif, tmp_path): + """A generic LIG can borrow bonds and RDKit chemistry from a CCD entry.""" + from plinder.data.annotations.aggregate_annotations import Entry + from plinder.data.annotations.ligand_utils import _get_ccd_smiles + + fixed_cif = tmp_path / "ccd_bonds.cif" + entry = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_ccd_code_dict={"LIG": "T9C"}, + save_fixed_cif=fixed_cif, + ) + ligands = [ + ligand + for system in entry.systems.values() + for ligand in system.ligands + if ligand.ccd_code == "T9C" + ] + + assert ligands + assert _get_ccd_smiles("T9C") is not None + assert {ligand.smiles for ligand in ligands} == {_get_ccd_smiles("T9C")} + assert all(ligand.smiles for ligand in ligands) + assert all(ligand.num_heavy_atoms for ligand in ligands) + assert all(ligand.resolved_stereo_matches_template is True for ligand in ligands) + fixed = pdbx.CIFFile.read(str(fixed_cif)) + fixed_block = list(fixed.values())[0] + bond_category = fixed_block["chem_comp_bond"] + ligand_bond_mask = bond_category["comp_id"].as_array(str) == "LIG" + assert np.count_nonzero(ligand_bond_mask) > 0 + assert all( + order == order.lower() + for order in bond_category["value_order"].as_array(str)[ligand_bond_mask] + ) + fixed_atoms = pdbx.get_structure(fixed, model=1, include_bonds=True) + ligand_atoms = fixed_atoms[fixed_atoms.res_name == "LIG"] + assert ligand_atoms.bonds is not None + assert len(ligand_atoms.bonds.as_array()) > 0 + + +def test_from_custom_cif_rejects_two_chemistry_sources(boltz_cif): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="either SMILES or a CCD code"): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + ligand_ccd_code_dict={"LIG": "T9C"}, + ) + + +def test_from_custom_cif_reports_missing_ccd_code(boltz_cif): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="NOT_A_CCD.*was not found"): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_ccd_code_dict={"LIG": "not_a_ccd"}, + ) + + +def test_from_custom_cif_rejects_wrong_ccd_template(boltz_cif): + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="cannot map component 'LIG' to CCD code"): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_ccd_code_dict={"LIG": "ATP"}, + ) + + +def test_from_custom_cif_post_enrichment_check_catches_silent_failure( + boltz_cif, monkeypatch +): + """The post-enrichment check_cif_bond_orders guard must raise if enrichment + silently fails to add bond orders, rather than feed a partially-bonded CIF + into structure parsing. + """ + from plinder.data.annotations import cif_utils + from plinder.data.annotations.aggregate_annotations import Entry + + # Simulate a silent/partial enrichment that writes no bonds for LIG. + monkeypatch.setattr(cif_utils, "enrich_cif_with_smiles_bonds", lambda *a, **k: None) + + # Without the postcondition check the un-enriched LIG would slip through; + # the guard re-scans and raises because LIG still has no _chem_comp_bond. + with pytest.raises(cif_utils.MissingBondOrderError): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + ) + + +def test_from_custom_cif_user_smiles_takes_precedence(boltz_cif): + """User-supplied SMILES wins over the CCD placeholder for custom residues. + + biotite ships a generic placeholder for the CCD code ``LIG`` โ€” if we + used it, the ligand's ``smiles`` field would be wrong AND the stereo + check would silently pass any 3D conformer. This test asserts: + 1. ``lig.smiles`` equals the canonical form of the user SMILES + (not the CCD placeholder). + 2. With correct stereo, ``resolved_stereo_matches_template`` is True. + 3. With inverted stereo, it flips to False โ€” proving the check + actually uses the user-provided template. + """ + import shutil + + from rdkit import Chem + + from plinder.data.annotations.aggregate_annotations import Entry + from plinder.data.annotations.ligand_utils import _get_ccd_smiles + + # Sanity: the biotite CCD placeholder for "LIG" is a different molecule + placeholder = _get_ccd_smiles("LIG") + canonical_user = Chem.MolToSmiles(Chem.MolFromSmiles(LIGAND_SMILES)) + assert placeholder is not None and placeholder != canonical_user, ( + "Expected the biotite LIG placeholder to differ from the user SMILES" + ) + + assert "[C@@]" in LIGAND_SMILES, "YAML SMILES must have the stereo center" + inverted = LIGAND_SMILES.replace("[C@@]", "[C@]") + assert LIGAND_SMILES != inverted + + for expected_stereo, smi in [(False, inverted), (True, LIGAND_SMILES)]: + copy = boltz_cif.parent / f"copy_{expected_stereo}.cif" + shutil.copy(boltz_cif, copy) + entry = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=copy, + ligand_smiles_dict={"LIG": smi}, + ) + ligs = [ + l + for sys in entry.systems.values() + for l in sys.ligands + if l.ccd_code == "LIG" + ] + assert ligs, "LIG ligand not found in systems" + for lig in ligs: + expected_canonical = Chem.MolToSmiles(Chem.MolFromSmiles(smi)) + assert lig.smiles == expected_canonical, ( + f"lig.smiles should match user SMILES, got {lig.smiles}" + ) + assert lig.smiles != placeholder, ( + "lig.smiles fell back to CCD placeholder โ€” user SMILES did not win" + ) + assert lig.resolved_stereo_matches_template is expected_stereo, ( + f"expected stereo_matches={expected_stereo} for " + f"{'correct' if expected_stereo else 'inverted'} SMILES, " + f"got {lig.resolved_stereo_matches_template}" + ) + + +def test_from_custom_cif_save_fixed_roundtrip(boltz_cif, tmp_path): + """Full round-trip: bad input -> fix -> save -> reload should pass validation. + + 1. Input CIF has no _chem_comp_bond (fails check_cif_bond_orders). + 2. from_custom_cif_file with save_fixed_cif writes the enriched CIF. + 3. Reloading the saved file: + - has _chem_comp_bond + - passes check_cif_bond_orders + - produces an equivalent Entry without needing SMILES again + """ + from plinder.data.annotations.aggregate_annotations import Entry + + # 1. Input is bad โ€” confirm it fails validation + with pytest.raises(MissingBondOrderError): + check_cif_bond_orders(boltz_cif) + + fixed_cif = tmp_path / "fixed.cif" + input_bytes_before = boltz_cif.read_bytes() + + # 2. Fix + save + entry1 = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + save_fixed_cif=fixed_cif, + ) + assert fixed_cif.is_file(), "save_fixed_cif target should be written" + assert boltz_cif.read_bytes() == input_bytes_before, ( + "Input CIF must remain untouched" + ) + + # 3. Reload the saved fixed CIF and confirm it's self-sufficient + block = list(pdbx.CIFFile.read(str(fixed_cif)).values())[0] + assert "chem_comp_bond" in block + check_cif_bond_orders(fixed_cif) # must not raise + + entry2 = Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=fixed_cif, # no ligand_smiles_dict needed โ€” already enriched + ) + assert sorted(entry1.systems.keys()) == sorted(entry2.systems.keys()), ( + "Systems from the round-tripped fixed CIF must match the original run" + ) + + +def test_save_fixed_cif_refuses_to_overwrite_input(boltz_cif): + """save_fixed_cif pointing at the input path must raise, not overwrite.""" + from plinder.data.annotations.aggregate_annotations import Entry + + with pytest.raises(ValueError, match="must not point at the input"): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + save_fixed_cif=boltz_cif, + ) + + +def test_save_fixed_cif_refuses_to_overwrite_existing(boltz_cif, tmp_path): + """save_fixed_cif pointing at an existing file must raise, not overwrite.""" + from plinder.data.annotations.aggregate_annotations import Entry + + existing = tmp_path / "existing.cif" + existing.write_text("DO NOT OVERWRITE ME") + + with pytest.raises(FileExistsError): + Entry.from_custom_cif_file( + pdb_id="8c3u", + cif_file=boltz_cif, + ligand_smiles_dict={"LIG": LIGAND_SMILES}, + save_fixed_cif=existing, + ) + assert existing.read_text() == "DO NOT OVERWRITE ME" + + +# --------------------------------------------------------------------------- +# atoms_to_rdkit_mol unit tests +# --------------------------------------------------------------------------- + + +def test_atoms_to_rdkit_mol_error(): + """atoms_to_rdkit_mol raises ValueError on empty input.""" + import biotite.structure as struc + + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + with pytest.raises(ValueError): + atoms_to_rdkit_mol(struc.AtomArray(0)) + + +def test_atoms_to_rdkit_mol_keeps_generic_and_partial_aromatic_bonds(): + from rdkit import Chem + + from plinder.data.annotations.cif_utils import atoms_to_rdkit_mol + + # A complete benzene ring has generic aromatic bonds; a separate resolved + # fragment has an explicit aromatic double bond but no complete ring. + atoms = struc.AtomArray(8) + atoms.element[:] = "C" + atoms.res_name[:] = "XYZ" + atoms.res_id[:] = 1 + atoms.atom_name = [f"C{i}" for i in range(8)] + angle = np.arange(6) * np.pi / 3 + atoms.coord[:6] = np.column_stack( + [ + 1.4 * np.cos(angle), + 1.4 * np.sin(angle), + np.zeros(6), + ] + ) + atoms.coord[6:] = [[10, 0, 0], [11.3, 0, 0]] + atoms.bonds = struc.BondList( + 8, + np.array( + [[i, (i + 1) % 6, struc.BondType.AROMATIC] for i in range(6)] + + [[6, 7, struc.BondType.AROMATIC_DOUBLE]] + ), + ) + original_bonds = atoms.bonds.as_array().copy() + molecule = atoms_to_rdkit_mol(atoms, assign_stereo=False) + assert Chem.MolToSmiles(molecule) == "C=C.c1ccccc1" + assert molecule.GetBondBetweenAtoms(6, 7).GetBondType() == Chem.BondType.DOUBLE + assert sum(b.GetIsAromatic() for b in molecule.GetBonds()) == 6 + np.testing.assert_array_equal(atoms.bonds.as_array(), original_bonds) + np.testing.assert_allclose(molecule.GetConformer().GetPositions(), atoms.coord) + + +def test_atoms_to_rdkit_mol_recovers_missing_ccd_bonds(): + """A bond-less residue still builds: atoms_to_rdkit_mol refills intra-residue + bonds from the CCD, so the SDF writer and _get_ccd_mol share the same bond + graph as the resolved-SMILES path (no fragmented / raw-fallback SDF).""" + import biotite.structure as struc + from biotite.interface import rdkit as rdkit_interface + from biotite.structure import filter_heavy + + from plinder.data.annotations.cif_utils import ( + _get_ccd_atomarray, + atoms_to_rdkit_mol, + ) + + def bond_set(mol): + return { + ( + min(b.GetBeginAtomIdx(), b.GetEndAtomIdx()), + max(b.GetBeginAtomIdx(), b.GetEndAtomIdx()), + b.GetBondTypeAsDouble(), + ) + for b in mol.GetBonds() + } + + # copy: _get_ccd_atomarray is cached and also supplies the refill reference + ref = _get_ccd_atomarray("A2G") + bonded = atoms_to_rdkit_mol(ref.copy()) # normal build, bonds present + stripped = ref.copy() + stripped.bonds = struc.BondList(stripped.array_length()) # wipe every bond + + # negative control: without the CCD refill the bare biotite->rdkit interface + # cannot reconstruct the molecule โ€” the bond-less array yields a disconnected + # mol, so the refill is doing real work (this is not a no-op assertion). + heavy = stripped[filter_heavy(stripped)] + raw = rdkit_interface.to_mol(heavy, kekulize=True, use_dative_bonds=True) + assert raw.GetNumBonds() == 0 + + recovered = atoms_to_rdkit_mol(stripped) # must refill from the CCD + # the refill reproduces the EXACT bond graph of the un-stripped build, not + # merely the count (A2G: 15 heavy atoms, one pyranose ring -> 15 bonds) + assert recovered.GetNumBonds() == 15 + assert bond_set(recovered) == bond_set(bonded) + + +def test_bird_mapping_is_keyed_by_prd_id(): + """A BIRD/PRD ligand chain is keyed by its PRD code, not the asym_id + (regression: the extraction previously requested only asym_id and keyed by + it, so bird_id was the chain letter instead of the PRD code).""" + import gzip + import io + from pathlib import Path + + import biotite.structure.io.pdbx as pdbx + + from plinder.data.annotations.cif_utils import get_chain_external_mappings + + cif = ( + Path(__file__).parent + / "test_data" + / "xx" + / "pdb_00006lu7" + / "pdb_00006lu7_xyz-enrich.cif.gz" + ) + block = pdbx.CIFFile.read(io.StringIO(gzip.open(cif, "rt").read())).block + bird = get_chain_external_mappings(block)["B"]["BIRD"] + + assert list(bird) == ["PRD_002214"] # PRD code, not asym_id "B" + + +def test_build_biounit_drops_ligand_copies_on_symmetry_axes(test_dir): + from plinder.data.annotations.cif_utils import build_biounit, read_mmcif_file + + cif_file = read_mmcif_file( + test_dir / "interfaces/a7/pdb_00002a79/pdb_00002a79_xyz-enrich.cif.gz" + ) + raw = pdbx.get_assembly( + cif_file, + assembly_id="1", + model=1, + use_author_fields=False, + extra_fields=["label_asym_id"], + ) + potassium = sorted(set(raw.label_asym_id[raw.res_name == "K"])) + assert potassium == ["F", "G", "H", "I", "J", "K"] + assert all( + len(set(raw.sym_id[raw.label_asym_id == asym_id])) == 4 for asym_id in potassium + ) + + chains = set(build_biounit(cif_file, "1").chain_id) + + # the four operators map each axis ion onto itself: one copy survives + for asym_id in potassium: + assert {c for c in chains if c.endswith(f".{asym_id}")} == {f"1.{asym_id}"} + # protein copies are real and all kept + assert {c for c in chains if c.endswith(".A")} == {"1.A", "2.A", "3.A", "4.A"} + assert len(chains) == 34 + + +def test_drop_self_clashing_symmetry_copies_keeps_lowest_and_distant_copies(): + import biotite.structure as struc + + from plinder.data.annotations.cif_utils import drop_self_clashing_symmetry_copies + + ligand = np.array([[0.0, 0.0, 0.0], [1.5, 0.0, 0.0], [0.0, 1.5, 0.0]]) + blocks = [ + ("L", "LIG", 0, ligand), # identity copy + ("L", "LIG", 1, ligand), # coincident copy -> dropped + ("L", "LIG", 2, ligand + 20.0), # genuine second copy -> kept + ("L", "LIG", 3, ligand + np.array([[0.0, 0.0, 0.0], [5.0, 0, 0], [5.0, 0, 0]])), + ("P", "ALA", 0, ligand), # identity polymer copy + ("P", "ALA", 1, ligand), # coincident polymer copy -> dropped + ("P", "ALA", 2, ligand + 20.0), # genuine polymer copy -> kept + ] + atoms = struc.AtomArray(sum(len(coord) for *_, coord in blocks)) + atoms.coord = np.concatenate([coord for *_, coord in blocks]) + for name, values in { + "label_asym_id": [asym for asym, _, _, coord in blocks for _ in coord], + "chain_id": [asym for asym, _, _, coord in blocks for _ in coord], + "res_name": [res for _, res, _, coord in blocks for _ in coord], + "sym_id": [sym for _, _, sym, coord in blocks for _ in coord], + "atom_name": ["N", "CA", "C"] * len(blocks), + "element": ["N", "C", "C"] * len(blocks), + }.items(): + atoms.set_annotation(name, np.array(values)) + atoms.res_id = np.ones(len(atoms), dtype=int) + atoms.hetero = atoms.res_name == "LIG" + + kept = drop_self_clashing_symmetry_copies(atoms) + + # copy 3 shares one of three atoms with copy 0 (33% < 50%) and stays + assert sorted(set(kept.sym_id[kept.label_asym_id == "L"])) == [0, 2, 3] + assert sorted(set(kept.sym_id[kept.label_asym_id == "P"])) == [0, 2] + assert drop_self_clashing_symmetry_copies(kept) is kept + + +def test_drop_overlapping_protein_chains_with_distinct_asym_ids(): + import biotite.structure as struc + + from plinder.data.annotations.cif_utils import drop_self_clashing_symmetry_copies + + base = np.column_stack((np.arange(20) * 3.8, np.zeros(20), np.zeros(20))) + partial = base.copy() + partial[8:, 1] = 10.0 + isolated_errors = base.copy() + isolated_errors[3:, 1] = 15.0 + split_contacts = base.copy() + split_contacts[3:6, 1] = 4.5 + split_contacts[6:, 1] = 30.0 + blocks = [ + ("A", base), + ("B", base.copy()), # identical protein, but a different source asym ID + ("C", partial), # eight clashing C-alpha atoms out of twenty + ("D", base + np.array([0.0, 4.5, 0.0])), # plausible close contact + ("E", base + np.array([0.0, 20.0, 0.0])), + ("F", isolated_errors), # three collisions do not remove a whole chain + ("G", split_contacts), # six collisions across two other chains + ] + atoms = struc.AtomArray(20 * len(blocks)) + atoms.coord = np.concatenate([coord for _, coord in blocks]).astype(np.float32) + atoms.set_annotation("label_asym_id", np.repeat([asym for asym, _ in blocks], 20)) + atoms.set_annotation("sym_id", np.zeros(len(atoms), dtype=int)) + atoms.chain_id = atoms.label_asym_id.copy() + atoms.atom_name = np.repeat("CA", len(atoms)) + atoms.element = np.repeat("C", len(atoms)) + atoms.res_name = np.repeat("ALA", len(atoms)) + atoms.res_id = np.tile(np.arange(1, 21), len(blocks)) + atoms.hetero = np.zeros(len(atoms), dtype=bool) + + kept = drop_self_clashing_symmetry_copies(atoms) + + assert set(kept.label_asym_id) == {"A", "D", "E", "F"} + assert drop_self_clashing_symmetry_copies(kept) is kept + + +def test_drop_long_protein_chain_with_many_absolute_ca_clashes(): + import biotite.structure as struc + + from plinder.data.annotations.cif_utils import drop_self_clashing_symmetry_copies + + base = np.column_stack((np.arange(300) * 3.8, np.zeros(300), np.zeros(300))) + twenty_clashes = base.copy() + twenty_clashes[20:, 1] = 10.0 + nineteen_clashes = base.copy() + nineteen_clashes[19:, 1] = 20.0 + blocks = [("A", base), ("B", twenty_clashes), ("C", nineteen_clashes)] + atoms = struc.AtomArray(300 * len(blocks)) + atoms.coord = np.concatenate([coords for _, coords in blocks]).astype(np.float32) + atoms.set_annotation("label_asym_id", np.repeat([name for name, _ in blocks], 300)) + atoms.set_annotation("sym_id", np.zeros(len(atoms), dtype=int)) + atoms.chain_id = atoms.label_asym_id.copy() + atoms.atom_name = np.repeat("CA", len(atoms)) + atoms.element = np.repeat("C", len(atoms)) + atoms.res_name = np.repeat("ALA", len(atoms)) + atoms.res_id = np.tile(np.arange(1, 301), len(blocks)) + atoms.hetero = np.zeros(len(atoms), dtype=bool) + + kept = drop_self_clashing_symmetry_copies(atoms) + + assert set(kept.label_asym_id) == {"A", "C"} diff --git a/tests/test_data/7nac.json b/tests/test_data/7nac.json deleted file mode 100644 index a140d4053..000000000 --- a/tests/test_data/7nac.json +++ /dev/null @@ -1,152209 +0,0 @@ -{ - "pdb_id": "7nac", - "release_date": "2021-06-21", - "oligomeric_state": "58-meric", - "determination_method": "ELECTRON MICROSCOPY", - "keywords": "RIBOSOME", - "pH": null, - "resolution": null, - "chains": { - "A": { - "asym_id": "A", - "auth_id": "1", - "entity_id": "1", - "chain_type_str": "polyribonucleotide", - "residues": { - "1": { - "chain": "A", - "index": 0, - "number": 1, - "auth_number": "1", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "2": { - "chain": "A", - "index": 1, - "number": 2, - "auth_number": "2", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "3": { - "chain": "A", - "index": 2, - "number": 3, - "auth_number": "3", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "4": { - "chain": "A", - "index": 3, - "number": 4, - "auth_number": "4", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "5": { - "chain": "A", - "index": 4, - "number": 5, - "auth_number": "5", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "6": { - "chain": "A", - "index": 5, - "number": 6, - "auth_number": "6", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "7": { - "chain": "A", - "index": 6, - "number": 7, - "auth_number": "7", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "8": { - "chain": "A", - "index": 7, - "number": 8, - "auth_number": "8", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "9": { - "chain": "A", - "index": 8, - "number": 9, - "auth_number": "9", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "10": { - "chain": "A", - "index": 9, - "number": 10, - "auth_number": "10", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "11": { - "chain": "A", - "index": 10, - "number": 11, - "auth_number": "11", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "12": { - "chain": "A", - "index": 11, - "number": 12, - "auth_number": "12", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "13": { - "chain": "A", - "index": 12, - "number": 13, - "auth_number": "13", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "14": { - "chain": "A", - "index": 13, - "number": 14, - "auth_number": "14", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "15": { - "chain": "A", - "index": 14, - "number": 15, - "auth_number": "15", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "16": { - "chain": "A", - "index": 15, - "number": 16, - "auth_number": "16", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "17": { - "chain": "A", - "index": 16, - "number": 17, - "auth_number": "17", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "18": { - "chain": "A", - "index": 17, - "number": 18, - "auth_number": "18", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "19": { - "chain": "A", - "index": 18, - "number": 19, - "auth_number": "19", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "20": { - "chain": "A", - "index": 19, - "number": 20, - "auth_number": "20", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "21": { - "chain": "A", - "index": 20, - "number": 21, - "auth_number": "21", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "22": { - "chain": "A", - "index": 21, - "number": 22, - "auth_number": "22", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "23": { - "chain": "A", - "index": 22, - "number": 23, - "auth_number": "23", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "24": { - "chain": "A", - "index": 23, - "number": 24, - "auth_number": "24", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "25": { - "chain": "A", - "index": 24, - "number": 25, - "auth_number": "25", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "26": { - "chain": "A", - "index": 25, - "number": 26, - "auth_number": "26", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "27": { - "chain": "A", - "index": 26, - "number": 27, - "auth_number": "27", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "28": { - "chain": "A", - "index": 27, - "number": 28, - "auth_number": "28", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "29": { - "chain": "A", - "index": 28, - "number": 29, - "auth_number": "29", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "30": { - "chain": "A", - "index": 29, - "number": 30, - "auth_number": "30", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "31": { - "chain": "A", - "index": 30, - "number": 31, - "auth_number": "31", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "32": { - "chain": "A", - "index": 31, - "number": 32, - "auth_number": "32", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "33": { - "chain": "A", - "index": 32, - "number": 33, - "auth_number": "33", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "34": { - "chain": "A", - "index": 33, - "number": 34, - "auth_number": "34", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "35": { - "chain": "A", - "index": 34, - "number": 35, - "auth_number": "35", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "36": { - "chain": "A", - "index": 35, - "number": 36, - "auth_number": "36", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "37": { - "chain": "A", - "index": 36, - "number": 37, - "auth_number": "37", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "38": { - "chain": "A", - "index": 37, - "number": 38, - "auth_number": "38", - "one_letter_code": "U", - "name": "U", - "chem_type": "N", - "validation": null - }, - "39": { - "chain": "A", - "index": 38, - "number": 39, - "auth_number": "39", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "40": { - "chain": "A", - "index": 39, - "number": 40, - "auth_number": "40", - "one_letter_code": "A", - "name": "A", - "chem_type": "N", - "validation": null - }, - "41": { - "chain": "A", - "index": 40, - "number": 41, - "auth_number": "41", - "one_letter_code": "G", - "name": "G", - "chem_type": "N", - "validation": null - }, - "42": { - "chain": "A", - "index": 41, - "number": 42, - "auth_number": "42", - "one_letter_code": "C", - "name": "C", - "chem_type": "N", - "validation": null - }, - "43": { - "chain": "A", - "index": 42, - "number": 43, - "auth_number": "43", - "one_letter_code": 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"smallest_distance_waters": NaN, - "volume_overlap_protein": 0.021753246753246754, - "volume_overlap_organic_cofactors": NaN, - "volume_overlap_inorganic_cofactors": NaN, - "volume_overlap_waters": NaN - }, - "unique_ccd_code": "SAH", - "waters": {} - } - ], - "ligand_validation": null, - "pocket_validation": null, - "pass_criteria": null - } - }, - "covalent_bonds": { - "covale": [ - { - "G:A:O3'": "G:A", - "G:A:P": "G:A", - "G:A": "G:A", - "A2M:A:P": "A2M:A", - "A2M:A:O3'": "A2M:A" - }, - { - "OMG:A:P": "OMG:A", - "OMG:A:O3'": "OMG:A", - "OMU:A:P": "OMU:A", - "OMU:A:O3'": "OMU:A", - "U:A:O3'": "U:A", - "U:A:P": "U:A", - "U:A": "U:A", - "PSU:A:P": "PSU:A", - "PSU:A:O3'": "PSU:A" - } - ], - "metalc": [ - { - "CYS:BA:SG": "CYS:BA", - "ZN:GB:ZN": "ZN:GB" - }, - { - "ZN:HB:ZN": "ZN:HB", - "CYS:UA:SG": "CYS:UA" - } - ], - "hydrog": [ - { - "C:B": "C:B", - "G:B": "G:B", - "U:B": "U:B", - "A:B": "A:B", - "C:A": "C:A", - "G:A:O3'": "G:A", - "G:A:P": "G:A", - "G:A": "G:A", - "A:A": "A:A", - "U:A:O3'": "U:A", - "U:A:P": "U:A", - "U:A": "U:A" - }, - { - "A:ZA": "A:ZA", - "C:ZA": "C:ZA", - "U:ZA": "U:ZA", - "G:ZA": "G:ZA" - } - ] - }, - "chain_to_seqres": { - "A": "GUUUGACCUCAAAUCAGGUAGGAGUACCCGCUGAACUUAAGCAUAUCAAUAAGCGGAGGAAAAGAAACCAACCGGGAUUGCCUUAGUAACGGCGAGUGAAGCGGCAAAAGCUCAAAUUUGAAAUCUGGUACCUUCGGUGCCCGAGUUGUAAUUUGGAGAGGGCAACUUUGGGGCCGUUCCUUGUCUAUGUUCCUUGGAACAGGACGUCAUAGAGGGUGAGAAUCCCGUGUGGCGAGGAGUGCGGUUCUUUGUAAAGUGCCUUCGAAGAGUCGAGUUGUUUGGGAAUGCAGCUCUAAGUGGGUGGUAAAUUCCAUCUAAAGCUAAAUAUUGGCGAGAGACCGAUAGCGAACAAGUACAGUGAUGGAAAGAUGAAAAGAACUUUGAAAAGAGAGUGAAAAAGUACGUGAAAUUGUUGAAAGGGAAGGGCAUUUGAUCAGACAUGGUGUUUUGUGCCCUCUGCUCCUUGUGGGUAGGGGAAUCUCGCAUUUCACUGGGCCAGCAUCAGUUUUGGUGGCAGGAUAAAUCCAUAGGAAUGUAGCUUGCCUCGGUAAGUAUUAUAGCCUGUGGGAAUACUGCCAGCUGGGACUGAGGACUGCGACGUAAGUCAAGGAUGCUGGCAUAAUGGUUAUAUGCCGCCCGUCUUGAAACACGGACCAAGGAGUCUAACGUCUAUGCGAGUGUUUGGGUGUAAAACCCAUACGCGUAAUGAAAGUGAACGUAGGUUGGGGCCUCGCAAGAGGUGCACAAUCGACCGAUCCUGAUGUCUUCGGAUGGAUUUGAGUAAGAGCAUAGCUGUUGGGACCCGAAAGAUGGUGAACUAUGCCUGAAUAGGGUGAAGCCAGAGGAAACUCUGGUGGAGGCUCGUAGCGCGGUUGACGUGCAAAUCGAUCGUCGAAUUUGGGUAUAGGGGCGAAAGACUAAUCGAACCAUCUAGUAGCUGGUUCCUGCCGAAGUUUCCCUCAGGAUAGCAGAAGCUCGUAUCAGUUUUAUGAGGUAAAGCGAAUGAUUAGAGGUUCCGGGGUCGAAAUGACCUUGACCUAUUCUCAAACUUUAAAUAUGUAAGAAGUCCUUGUUACUUAAUUGAACGUGGACAUUUGAAUGAAGAGCUUUUAGUGGGCCAUUUUUGGUAAGCAGAACUGGCGAUGCGGGAUGAACCGAACGUAGAGUUAAGGUGCCGGAAUACACGCUCAUCAGACACCACAAAAGGUGUUAGUUCAUCUAGACAGCCGGACGGUGGCCAUGGAAGUCGGAAUCCGCUAAGGAGUGUGUAACAACUCACCGGCCGAAUGAACUAGCCCUGAAAAUGGAUGGCGCUCAAGCGUGUUACCUAUACUCUACCGUCAGGGUUGAUAUGAUGCCCUGACGAGUAGGCAGGCGUGGAGGUCAGUGACGAAGCCUAGACCGUAAGGUCGGGUCGAACGGCCUCUAGUGCAGAUCUUGGUGGUAGUAGCAAAUAUUCAAAUGAGAACUUUGAAGACUGAAGUGGGGAAAGGUUCCACGUCAACAGCAGUUGGACGUGGGUUAGUCGAUCCUAAGAGAUGGGGAAGCUCCGUUUCAAAGGCCUGAUUUUAUGCAGGCCACCAUCGAAAGGGAAUCCGGUUAAGAUUCCGGAACCUGGAUAUGGAUUCUUCACGGUAACGUAACUGAAUGUGGAGACGUCGGCGCGAGCCCUGGGAGGAGUUAUCUUUUCUUCUUAACAGCUUAUCACCCCGGAAUUGGUUUAUCCGGAGAUGGGGUCUUAUGGCUGGAAGAGGCCAGCACCUUUGCUGGCUCCGGUGCGCUUGUGACGGCCCGUGAAAAUCCACAGGAAGGAAUAGUUUUCAUGCCAGGUCGUACUGAUAACCGCAGCAGGUCUCCAAGGUGAACAGCCUCUAGUUGAUAGAAUAAUGUAGAUAAGGGAAGUCGGCAAAAUAGAUCCGUAACUUCGGGAUAAGGAUUGGCUCUAAGGGUCGGGUAGUGAGGGCCUUGGUCAGACGCAGCGGGCGUGCUUGUGGACUGCUUGGUGGGGCUUGCUCUGCUAGGCGGACUACUUGCGUGCCUUGUUGUAGACGGCCUUGGUAGGUCUCUUGUAGACCGUCGCUUGCUACAAUUAACGAUCAACUUAGAACUGGUACGGACAAGGGGAAUCUGACUGUCUAAUUAAAACAUAGCAUUGCGAUGGUCAGAAAGUGAUGUUGACGCAAUGUGAUUUCUGCCCAGUGCUCUGAAUGUCAAAGUGAAGAAAUUCAACCAAGCGCGGGUAAACGGCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCGUCAUCUAAUUAGUGACGCGCAUGAAUGGAUUAACGAGAUUCCCACUGUCCCUAUCUACUAUCUAGCGAAACCACAGCCAAGGGAACGGGCUUGGCAGAAUCAGCGGGGAAAGAAGACCCUGUUGAGCUUGACUCUAGUUUGACAUUGUGAAGAGACAUAGAGGGUGUAGAAUAAGUGGGAGCUUCGGCGCCAGUGAAAUACCACUACCUUUAUAGUUUCUUUACUUAUUCAAUGAAGCGGAGCUGGAAUUCAUUUUCCACGUUCUAGCAUUCAAGGUCCCAUUCGGGGCUGAUCCGGGUUGAAGACAUUGUCAGGUGGGGAGUUUGGCUGGGGCGGCACAUCUGUUAAACGAUAACGCAGAUGUCCUAAGGGGGGCUCAUGGAGAACAGAAAUCUCCAGUAGAACAAAAGGGUAAAAGCCCCCUUGAUUUUGAUUUUCAGUGUGAAUACAAACCAUGAAAGUGUGGCCUAUCGAUCCUUUAGUCCCUCGGAAUUUGAGGCUAGAGGUGCCAGAAAAGUUACCACAGGGAUAACUGGCUUGUGGCAGUCAAGCGUUCAUAGCGACAUUGCUUUUUGAUUCUUCGAUGUCGGCUCUUCCUAUCAUACCGAAGCAGAAUUCGGUAAGCGUUGGAUUGUUCACCCACUAAUAGGGAACGUGAGCUGGGUUUAGACCGUCGUGAGACAGGUUAGUUUUACCCUACUGAUGAAUGUUACCGCAAUAGUAAUUGAACUUAGUACGAGAGGAACAGUUCAUUCGGAUAAUUGGUUUUUGCGGCUGUCUGAUCAGGCAUUGCCGCGAAGCUACCAUCCGCUGGAUUAUGGCUGAACGCCUCUAAGUCAGAAUCCAUGCUAGAACGCGGUGAUUUCUUUGCUCCACACAAUAUAGAUGGAUACGAAUAAGGCGUCCUUGUGGCGUCGCUGAACCAUAGCAGGCUAGCAACGGUGCACUUGGCGGAAAGGCCUUGGGUGCUUGCUGGCGAAUUGCAAUGUCAUUUUGCGUGGGGAUAAAUCAUUUGUAUACGACUUAGAUGUACAACGGGGUAUUGUAAGCAGUAGAGUAGCCUUGUUGUUACGAUCUGCUGAGAUUAAGCCUUUGUUGUCUGAUUUGU", - "B": "AAACUUUCAACAACGGAUCUCUUGGUUCUCGCAUCGAUGAAGAACGCAGCGAAAUGCGAUACGUAAUGUGAAUUGCAGAAUUCCGUGAAUCAUCGAAUCUUUGAACGCACAUUGCGCCCCUUGGUAUUCCAGGGGGCAUGCCUGUUUGAGCGUCAUUU", - "C": "MAPKKPSKRQNLRREVAPEVFQDSQARNQLANVPHLTEKSAQRKPSKTKVKKEQSLARLYGAKKDKKGKYSEKDLNIPTLNRAIVPGVKIRRGKKGKKFIADNDTLTLNRLITTIGDKYDDIAESKLEKARRLEEIRELKRKEIERKEALKQDKLEEKKDEIKKKSSVARTIRRKNKRDMLKSEAKASESKTEGRKVKKVSFAQ", - "D": "MSSIYKALAGKSKDNKSEKKQGNVKQFMNKQRTLLISSRGVNYRHRHLIQDLSGLLPHSRKEPKLDTKKDLQQLNEIAELYNCNNVLFFEARKHQDLYLWLSKPPNGPTIKFYIQNLHTMDELNFTGNCLKGSRPVLSFDQRFESSPHYQLIKELLVHNFGVPPNARKSKPFIDHVMSFSIVDDKIWVRTYEISHSTKNKEEYEDGEEDISLVEIGPRFVMTVILILEGSFGGPKIYENKQYVSPNVVRAQIKQQAAEEAKSRAEAAVERKIKRRENVLAADPLSNDALFK", - "E": "MSHRKYEAPRHGHLGFLPRKRAASIRARVKAFPKDDRSKPVALTSFLGYKAGMTTIVRDLDRPGSKFHKREVVEAVTVVDTPPVVVVGVVGYVETPRGLRSLTTVWAEHLSDEVKRRFYKNWYKSKKKAFTKYSAKYAQDGAGIERELARIKKYASVVRVLVHTQIRKTPLAQKKAHLAEIQLNGGSISEKVDWAREHFEKTVAVDSVFEQNEMIDAIAVTKGHGFEGVTHRWGTKKLPRKTHRGLRKVACIGAWHPAHVMWSVARAGQRGYHSRTSINHKIYRVGKGDDEANGATSFDRTKKTITPMGGFVHYGEIKNDFIMVKGCIPGNRKRIVTLRKSLYTNTSRKALEEVSLKWIDTASKFGKGRFQTPAEKHAFMGTLKKDL", - "F": "MSRPQVTVHSLTGEATANALPLPAVFSAPIRPDIVHTVFTSVNKNKRQAYAVSEKAGHQTSAESWGTGRAVARIPRVGGGGTGRSGQGAFGNMCRGGRMFAPTKTWRKWNVKVNHNEKRYATASAIAATAVASLVLARGHRVEKIPEIPLVVSTDLESIQKTKEAVAALKAVGAHSDLLKVLKSKKLRAGKGKYRNRRWTQRRGPLVVYAEDNGIVKALRNVPGVETANVASLNLLQLAPGAHLGRFVIWTEAAFTKLDQVWGSETVASSKVGYTLPSHIISTSDVTRIINSSEIQSAIRPAGQATQKRTHVLKKNPLKNKQVLLRLNPYAKVFAAEKLGSKKAEKTGTKPAAVFTETLKHD", - "G": "MSAQKAPKWYPSEDVAALKKTRKAARPQKLRASLVPGTVLILLAGRFRGKRVVYLKHLEDNTLLISGPFKVNGVPLRRVNARYVIATSTKVSVEGVNVEKFNVEYFAKEKLTKKEKKEANLFPEQQNKEIKAERVEDQKVVDKALIAEIKKTPLLKQYLSASFSLKNGDKPHMLKF", - "H": "MAAEKILTPESQLKKSKAQQKTAEQVAAERAARKAANKEKRAIILERNAAYQKEYETAERNIIQAKRDAKAAGSYYVEAQHKLVFVVRIKGINKIPPKPRKVLQLLRLTRINSGTFVKVTKATLELLKLIEPYVAYGYPSYSTIRQLVYKRGFGKINKQRVPLSDNAIIEANLGKYGILSIDDLIHEIITVGPHFKQANNFLWPFKLSNPSGGWGVPRKFKHFIQGGSFGNREEFINKLVKSMN", - "I": "MKYIQTEQQIEVPEGVTVSIKSRIVKVVGPRGTLTKNLKHIDVTFTKVNNQLIKVAVHNGGRKHVAALRTVKSLVDNMITGVTKGYKYKMRYVYAHFPINVNIVEKDGAKFIEVRNFLGDKKIRNVPVRDGVTIEFSTNVKDEIVLSGNSVEDVSQNAADLQQICRVRNKDIRKFLDGIYVSHKGFITEDL", - "J": "MAKGFKLKELLSHQKEIEKAEKLENDLKKKKSQELKKEEPTIVTASNLKKLEKKEKKADVKKEVAADTEEYQSQALSKKEKRKLKKELKKMQEQDATEAQKHMSGDEDESGDDREEEEEEEEEEEGRLDLEKLAKSDSESEDDSESENDSEEDEDVVAKEESEEKEEQEEEQDVPLSDVEFDSDADVVPHHKLTVNNTKAMKHALERVQLPWKKHSFQEHQSVTSETNTDEHIKDIYDDTERELAFYKQSLDAVLVARDELKRLKVPFKRPLDYFAEMVKSDEHMDKIKGKLIEEASDKKAREEARRQRQLKKFGKQVQNATLQKRQLEKRETLEKIKSLKNKRKHNEIDHSEFNVGVEEEVEGKRFDRGRPNGKRAAKNAKYGQGGMKRFKRKNDATSSADVSGFSSRKMKGKTNRPGKSRRARRF", - "K": "MAISKNLPILKNHFRKHWQERVKVHFDQAGKKVSRRNARATRAAKIAPRPLDLLRPVVRAPTVKYNRKVRAGRGFTLAEVKAAGLTAAYARTIGIAVDHRRQNRNQEIFDANVQRLKEYQSKIIVFPRNGKAPEAEQVLSAAATFPIAQPATDVEARAVQDNGESAFRTLRLARSEKKFRGIREKRAREKAEAEAEKKK", - "L": "MSTDSIVKASNWRLVEVGRVVLIKKGQSAGKLAAIVEIIDQKKVLIDGPKAGVPRQAINLGQVVLTPLTFALPRGARTATVSKKWAAAAVCEKWAASSWAKKIAQRERRAALTDFERFQVMVLRKQKRYTVKKALAKA", - "M": "MGAYKYLEELQRKKQSDVLRFLQRVRVWEYRQKNVIHRAARPTRPDKARRLGYKAKQGFVIYRVRVRRGNRKRPVPKGATYGKPTNQGVNELKYQRSLRATAEERVGRRAANLRVLNSYWVNQDSTYKYFEVILVDPQHKAIRRDARYNWICDPVHKHREARGLTATGKKSRGINKGHKFNNTKAGRRKTWKRQNTLSLWRYRK", - "N": "MSVEPVVVIDGKGHLVGRLASVVAKQLLNGQKIVVVRAEELNISGEFFRNKLKYHDFLRKATAFNKTRGPFHFRAPSRIFYKALRGMVSHKTARGKAALERLKVFEGIPPPYDKKKRVVVPQALRVLRLKPGRKYTTLGKLSTSVGWKYEDVVAKLEAKRKVSSAEYYAKKRAFTKKVASANATAAESDVAKQLAALGY", - "O": "MARYGATSTNPAKSASARGSYLRVSFKNTRETAQAINGWELTKAQKYLEQVLDHQRAIPFRRFNSSIGRTAQGKEFGVTKARWPAKSVKFVQGLLQNAAANAEAKGLDATKLYVSHIQVNQAPKQRRRTYRAHGRINKYESSPSHIELVVTEKEEAVAKAAEKKVVRLTSRQRGRIAAQKRIAA", - "P": "MGIDHTSKQHKRSGHRTAPKSDNVYLKLLVKLYTFLARRTDAPFNKVVLKALFLSKINRPPVSVSRIARALKQEGAANKTVVVVGTVTDDARIFEFPKTTVAALRFTAGARAKIVKAGGECITLDQLAVRAPKGQNTLILRGPRNSREAVRHFGMGPHKGKAPRILSTGRKFERARGRRRSKGFKV", - "Q": "MAHFKEYQVIGRRLPTESVPEPKLFRMRIFASNEVIAKSRYWYFLQKLHKVKKASGEIVSINQINEAHPTKVKNFGVWVRYDSRSGTHNMYKEIRDVSRVAAVETLYQDMAARHRARFRSIHILKVAEIEKTADVKRQYVKQFLTKDLKFPLPHRVQKSTKTFSYKRPSTFY", - "R": "MGKSHGYRSRTRYMFQRDFRKHGAVHLSTYLKVYKVGDIVDIKANGSIQKGMPHKFYQGKTGVVYNVTKSSVGVIINKMVGNRYLEKRLNLRVEHIKHSKCRQEFLERVKANAAKRAEAKAQGVAVQLKRQPAQPRESRIVSTEGNVPQTLAPVPYETFI", - "S": "MPRSKRSKLVTLAQTDKKGRENKERIFDEVREALDTYRYVWVLHLDDVRTPVLQEIRTSWAGSKLIMGKRKVLQKALGEKREEEYKENLYQLSKLCSGVTGLLFTDEDVNTVKEYFKSYVRSDYSRPNTKAPLTFTIPEGIVYSRGGQIPAEEDVPMIHSLEPTMRNKFEIPTKIKAGKITIDSPYLVCTEGEKLDVRQALILKQFGIAASEFKVKVSAYYDNDSSTVESTNINME", - "T": "MAPSAKATAAKKAVVKGTNGKKALKVRTSATFRLPKTLKLARAPKYASKAVPHYNRLDSYKVIEQPITSETAMKKVEDGNILVFQVSMKANKYQIKKAVKELYEVDVLKVNTLVRPNGTKKAYVRLTADYDALDIANRIGYI", - "U": "MAKQSLDVSSDRRKARKAYFTAPSSQRRVLLSAPLSKELRAQYGIKALPIRRDDEVLVVRGSKKGQEGKISSVYRLKFAVQVDKVTKEKVNGASVPINLHPSKLVITKLHLDKDRKALIQRKGGKLE", - "V": "MQLSWKDIPTVAPANDLLDIVLNRTQRKTPTVIRPGFKITRIRAFYMRKVKYTGEGFVEKFEDILKGFPNINDVHPFHRDLMDTLYEKNHYKISLAAISRAKSLVEQVARDYVRLLKFGQSLFQCKQLKRAALGRMATIVKKLRDPLAYLEQVRQHIGRLPSIDPNTRTLLICGYPNVGKSSFLRCITKSDVDVQPYAFTTKSLYVGHFDYKYLRFQAIDTPGILDRPTEEMNNIEMQSIYAIAHLRSCVLYFMDLSEQCGFTIEAQVKLFHSIKPLFANKSVMVVINKTDIIRPEDLDEERAQLLESVKEVPGVEIMTSSCQLEENVMEVRNKACEKLLASRIENKLKSQSRINNVLNKIHVAQPQARDDVKRTPFIPESVKNLKKYDPEDPNRRKLARDIEAENGGAGVFNVNLKDKYLLEDDEWKNDIMPEILDGKNVYDFLDPEIAAKLQALEEEEEKLENEGFYNSDDEEEIYDGFEASEVDDIKEKAAWIRNRQKTMIAEARNRKSLKNKAIMPRSKLTKSFGKMEEHMSTLGHDMSALQDKQNRAARKNRYVERGSDVVFGDQDALTASTENGVKLRQTDRLLDGVADGSMRSKADRMAKMERRERNRHAKQGESDRHNAVSLSKHLFSGKRGVGKTDFR", - "W": "MAGLKDVVTREYTINLHKRLHGVSFKKRAPRAVKEIKKFAKLHMGTDDVRLAPELNQAIWKRGVKGVEYRLRLRISRKRNEEEDAKNPLFSYVEPVLVASAKGLQTVVVEEDA", - "X": "MASLPHPKIVKKHTKKFKRHHSDRYHRVAENWRKQKGIDSVVRRRFRGNISQPKIGYGSNKKTKFLSPSGHKTFLVANVKDLETLTMHTKTYAAEIAHNISAKNRVVILARAKALGIKVTNPKGRLALEA", - "Y": "MAESHRLYVKGKHLSYQRSKRVNNPNVSLIKIEGVATPQDAQFYLGKRIAYVYRASKEVRGSKIRVMWGKVTRTHGNSGVVRATFRNNLPAKTFGASVRIFLYPSNI", - "Z": "MAGVKAYELRTKSKEQLASQLVDLKKELAELKVQKLSRPSLPKIKTVRKSIACVLTVINEQQREAVRQLYKGKKYQPKDLRAKKTRALRRALTKFEASQVTEKQRKKQIAFPQRKYAIKA", - "AA": "MTVKTGIAIGLNKGKKVTSMTPAPKISYKKGAASNRTKFVRSLVREIAGLSPYERRLIDLIRNSGEKRARKVAKKRLGSFTRAKAKVEEMNNIIAASRRH", - "BA": "MGKGTPSFGKRHNKSHTLCNRCGRRSFHVQKKTCSSCGYPAAKTRSYNWGAKAKRRHTTGTGRMRYLKHVSRRFKNGFQTGSASKASA", - "CA": "MRQLTEEETKVVFEKLAGYIGRNISFLVDNKELPHVFRLQKDRVYYVPDHVAKLATSVARPNLMSLGICLGKFTKTGKFRLHITSLTVLAKHAKYKIWIKPNGEMPFLYGNHVLKAHVGKMSDDIPEHAGVIVFAMNDVPLGFGVSAKSTSESRNMQPTGIVAFRQADIGEYLRDEDTLFT", - "DA": "MMAKNNKTTEAKMSKKRAASEESDVEEDEDKLLSVDGLIDAEASESDEDDDEYESAVEEKESSSDKEAQDDSDDDSDAELNKLLAEEEGDGEEDYDSSEFSDDTTSLTDRLSGVKLQTIVDPNIYSKYADGSDRIIKPEINPVYDSDDSDAETQNTIGNIPLSAYDEMPHIGYDINGKRIMRPAKGSALDQLLDSIELPEGWTGLLDKNSGSSLNLTKEELELISKIQRNEQTDDSINPYEPLIDWFTRHEEVMPLTAVPEPKRRFVPSKNEAKRVMKIVRAIREGRIIPPKKLKEMKEKEKIENYQYDLWGDSTETNDHVMHLRAPKLPPPTNEESYNPPEEYLLSPEEKEAWENTEYSERERNFIPQKYSALRKVPGYGESIRERFERSLDLYLAPRVRKNKLNIDPNSLIPELPSPKDLRPFPIRCSTIYAGHKGKVRTLSIDPSGLWLATGSDDGTVRVWEILTGREVYRTTLIDDEENPDYHIECIEWNPDANNGILAVAVGENIHLIVPPIFGYDIENNGKTKIEDGFGYDTFGTVKKSNLEVNANGDGDEDGENESAKNAVKKQVAQWNKPSQKQLEKDICITISCKKTVKKLSWHRKGDYFVTVQPDSGNTSVLIHQVSKHLTQSPFKKSKGIIMDAKFHPFKPQLFVCSQRYVRIYDLSQQILVKKLLPGARWLSKIDIHPRGDNLIASSFDKRVLWHDLDLASTPYKTLRYHEKAVRSVNFHKKLPLFSSAADDGTIHVFHATVYDDMMKNPMIVPLKKLTGHKVINSLGVLDAIWHPREAWLFSAGADNTARLWTT", - "EA": "MGSRRHKNKQAAPPTLEEFQARKEKKANRKLEKGKRPSTTQGDEVSDRKKKKSKPFKKSRKEEEEVVEEDKDLPEVDLEELSKARKSLFDDEEDDDEAGLVDEELKDEFDLEQEYDYDEDEDNDAHPIFSDDDDEADLEELNAQNMEALSKKLDEEEAEEAEEAEMELVEAENMQPRADILPTEEQEEMMAQETPNLTSTRTRMIEIVKVLENFKTLGAEGRSRGEYVDRLLKDICEYFGYTPFLAEKLFNLFSPAEAMEFFEANEIARPITIRTNTLKTRRRDLAQTLVNRGVNLQPIGSWTKVGLQIFDSQVPIGATPEYLAGHYILQAASSFLPVIALDPHENERILDMAAAPGGKTTYISAMMKNTGCVFANDANKSRTKSLIANIHRLGCTNTIVCNYDAREFPKVIGGFDRILLDAPCSGTGVIGKDQSVKVSRTEKDFIQIPHLQKQLLLSAIDSVDCNSKHGGVIVYSTCSVAVEEDEAVIDYALRKRPNVKLVDTGLAIGKEAFTSYRGKKFHPSVKLARRYYPHTYNVDGFFVAKFQKIGPSSFDDNQASAKEKETAARKEALEEGIIHSDFATFEDEEDDKYIEKSVKNNLLKKGVNPKAKRPSNEK", - "FA": "MPQNDYIERHIKQHGKRLDHEERKRKREARESHKISERAQKLTGWKGKQFAKKRYAEKVSMRKKIKAHEQSKVKGSSKPLDTDGDALPTYLLDREQNNTAKAISSSIKQKRLEKADKFSVPLPKVRGISEEEMFKVIKTGKSRSKSWKRMITKHTFVGEGFTRRPVKMERIIRPSALRQKKANVTHPELGVTVFLPILAVKKNPQSPMYTQLGVLTKGTIIEVNVSELGMVTAGGKVVWGKYAQVTNEPDRDGCVNAVLLV", - "GA": "MRVRKRQSRRTSTKLKEGIKKKASAHRKKEKKMAKKDVTWRSRSKKDPGIPSNFPYKAKILEEIEAKKMKDLEERELAKQQRLEARKAAKEQGVDAMDEDMIEDDENGLAALVESAQQAAAEYEGTPSNDADVRDDELDVIDYNIDFYGEDVEGESELEKSRKAYDKIFKSVIDASDVILYVLDARDPESTRSRKVEEAVLQSQGKRLILILNKVDLIPPHVLEQWLNYLKSSFPTIPLRASSGAVNGTSFNRKLSQTTTASALLESLKTYSNNSNLKRSIVVGVIGYPNVGKSSVINALLARRGGQSKACPVGNEAGVTTSLREIKIDNKLKILDSPGICFPSENKKRSKVEHEAELALLNALPAKHIVDPYPAVLMLVKRLAKSDEMTESFKKLYEIPPIPANDADTFTKHFLIHVARKRGRLGKGGIPNLASAGLSVLNDWRDGKILGWVLPNTSAAASQQDKQNLSTINTGTKQAPIAANESTIVSEWSKEFDLDGLFSSLDKAIDASKDQDTMME", - "HA": "MRIYQCHFCSSPCYPGHGIMFVRNDAKEFRFCRSKCHKAFKQRRNPRKLKWTKAFRKAAGKELAVDSTLTFAQRRNVPVRYNRELVATTLKAMARIEEIRQKRERAFYKNRMRGNKEKDFLRDKKLVESNPELLRIREVEIARKLAKEQERAESVSEQEESEEEEEDMEIDSDEEEEEQLEKQKILLKNRRRNTKKIAF", - "IA": "MTSVRKRKMNRSSVGKATRRNKDKQRKINIQSNPIIAANWDYSLTMAQNYKKLGLRAKLQTPAGGKEADLSKVVKRIPLTKPVLDEDEDEDEGEDEQNDYNAATVELDENEIPEGGARIQRDKNGDVVRVVYGKKKNFDADEDVNEIKARDTTEETEVVKKLEELASRPVIRKERSQSEREEEWLEKLYKKHGDDYKKMFFDKKLNIYQQSEGDLKRRLLRWKKRNGIASK", - "JA": "MATRTQFENSNEIGVFSKLTNTYCLVAVGGSENFYSAFEAELGDAIPIVHTTIAGTRIIGRMTAGNRRGLLVPTQTTDQELQHLRNSLPDSVKIQRVEERLSALGNVICCNDYVALVHPDIDRETEELISDVLGVEVFRQTISGNILVGSYCSLSNQGGLVHPQTSVQDQEELSSLLQVPLVAGTVNRGSSVVGAGMVVNDYLAVTGLDTTAPELSVIESIFRLQDAQPESISGNLRDTLIETYS", - "KA": "MAKSLRASSHLNAKSVKRRGVFQKAVDAREQRISDKLKEDLLKQKLEDLKKKEEQGIDMDVDEKKSNEEAPRKKISTSGWRDGRHHTYKKAKLMKQSKKKTSFTRF", - "LA": "MGKVSKSTKKFQSKHLKHTLDQRRKEKIQKKRIQGRRGNKTDQEKADAAGTREQQQLKKSAKEEVFKDMSVETFFEKGIEIPKENKKLKKKTTKEQSDEDSSSSEEEEDMGQSMAKLAEKDPEFYKYLEENDKDLLDFAGTNPLDGIDSQDEGEDAERNSNIEEKSEQMELEKEKIELSLKLVRKWKKQLHDSPSLKLLRNIISAFKVAVNLNKEENIEDYKYAITDEKAFHELMFMVLKDVPQAIQKMAPYKIVKGARTLPNGGNVSRVSSIVKSHAGSLLILLNDITNTETAALVLHSVNELMPYLLSYRRILKELIKSIVGVWSTTRELETQIASFAFLINTTKEFKKSMLETTLKTTYSTFIKSCRKTNMRSMPLINFQKNSAAELFGIDEVLGYQVGFEYIRQLAIHLRNTMNATTKKSSKINSAEAYKIVYNWQFCHSLDFWSRVLSFACQPEKENGSESPLRQLIYPLVQVTLGVIRLIPTPQFFPLRFYLIKSLIRLSQNSGVFIPIYPLLSEILTSTAFTKAPKKSPNLAAFDFEHNIKCTQAYLNTKIYQEGLSEQFVDLLGDYFALYCKNIAFPELVTPVIISLRRYIKTSTNVKLNKRLSTVVEKLNQNSTFIQEKRSDVEFGPTNKSEVSRFLNDVAWNKTPLGSYVAVQREVKEEKARLMRESMEEQDKERETEEAKLLNSLESDDDNEDVEMSDA", - "MA": 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"MMD", + "MMG", + "MMH", + "MMW", + "MMY", + "MP6", + "MP7", + "MPY", + "MPZ", + "MQY", + "MR9", + "MRA", + "MRI", + "MS7", + "MS9", + "MSQ", + "MT3", + "MT4", + "MT8", + "MTW", + "MTZ", + "MUH", + "MUJ", + "MVE", + "MVG", + "MVS", + "MW8", + "MWF", + "MWL", + "MWU", + "MXE", + "MYC", + "MYF", + "MYU", + "MZJ", + "N0U", + "N0V", + "N13", + "N14", + "N15", + "N17", + "N1A", + "N1J", + "N1Q", + "N20", + "N29", + "N3F", + "N3O", + "N3X", + "N41", + "N42", + "N45", + "N4D", + "N4F", + "N4N", + "N4U", + "N53", + "N58", + "N5B", + "N5Q", + "N5R", + "N5U", + "N61", + "N66", + "N69", + "N6K", + "N6N", + "N6U", + "N6Z", + "N76", + "N78", + "N7B", + "N7C", + "N7K", + "N7Q", + "N7W", + "N7Z", + "N82", + "N83", + "N86", + "N8L", + "N8O", + "N8S", + "N8U", + "N92", + "N96", + "N97", + "N99", + "N9F", + "N9G", + "N9J", + "N9L", + "N9R", + "N9Z", + "NAR", + "NB3", + "NB5", + "NBK", + "NBS", + "NBW", + "ND2", + "NF5", + "NG2", + "NHI", + "NHJ", + "NHU", + "NIL", + "NIO", + "NJ6", + "NJD", + "NJV", + 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"QWN", + "QWQ", + "QWS", + "QWW", + "QX1", + "QX2", + "QXW", + "QXZ", + "QY2", + "QY8", + "QYB", + "QYE", + "QYH", + "QYK", + "QYT", + "QYW", + "QYZ", + "QZ2", + "QZ8", + "QZW", + "R05", + "R09", + "R0N", + "R0O", + "R0T", + "R0X", + "R1L", + "R1S", + "R1W", + "R24", + "R25", + "R28", + "R2E", + "R2S", + "R34", + "R39", + "R3L", + "R48", + "R49", + "R4L", + "R4S", + "R4V", + "R4Y", + "R5D", + "R5S", + "R5Y", + "R61", + "R6D", + "R6H", + "R6I", + "R6K", + "R6M", + "R6N", + "R6P", + "R6R", + "R6S", + "R6V", + "R70", + "R73", + "R74", + "R78", + "R7B", + "R7D", + "R7O", + "R7P", + "R7S", + "R7W", + "R85", + "R93", + "R9B", + "R9P", + "RAJ", + "RBQ", + "RC8", + "RCH", + "RCM", + "REB", + "REF", + "RF4", + "RFG", + "RFZ", + "RG4", + "RGY", + "RH8", + "RHH", + "RHT", + "RHW", + "RHZ", + "RI8", + "RI9", + "RJ2", + "RJ5", + "RJ8", + "RJI", + "RJZ", + "RK2", + "RK5", + "RK8", + "RKD", + "RKH", + "RKK", + "RKN", + "RKO", + "RKQ", + "RKW", + "RKZ", + "RLC", + "RMF", + "RMM", + "RMX", + "RNF", + "RNU", + "RO6", + "RO9", + "ROY", + "RP9", + "RPS", + "RPW", + "RQ5", + "RQ9", + "RQE", + "RQL", + "RQQ", + "RQS", + "RQT", + "RQU", + "RQZ", + "RR9", + "RRC", + "RSI", + "RSU", + "RSW", + "RTJ", + "RTX", + "RTZ", + "RU5", + "RU9", + "RUI", + "RUT", + "RUW", + "RUY", + "RV6", + "RVH", + "RVQ", + "RVU", + "RW3", + "RW4", + "RW6", + "RWE", + "RWN", + "RXE", + "RXN", + "RXQ", + "RXT", + "RXZ", + "RYA", + "RYU", + "RYW", + "S03", + "S0L", + "S19", + "S1Z", + "S22", + "S25", + "S26", + "S30", + "S3N", + "S4E", + "S4K", + "S4N", + "S4Q", + "S4R", + "S4T", + "S4W", + "S4Z", + "S59", + "S5E", + "S5I", + "S5M", + "S69", + "S7S", + "S8W", + "S91", + "S92", + "S93", + "S9A", + "S9H", + "S9K", + "SAV", + "SB0", + "SB2", + "SB4", + "SB5", + "SB6", + "SBC", + "SC8", + "SC9", + "SCE", + "SCF", + "SCJ", + "SCQ", + "SCW", + "SCX", + "SCZ", + "SD5", + "SFY", + "SGV", + "SIQ", + "SIX", + "SJ0", + "SJG", + "SJJ", + "SJL", + "SJM", + "SJS", + "SJV", + "SJX", + "SK8", + "SKE", + "SKI", + "SL0", + "SLQ", + "SLS", + "SLV", + "SLY", + "SM5", + "SM6", + "SM7", + "SM9", + "SMH", + "SMR", + "SMV", + "SMY", + "SN4", + "SNB", + "SNJ", + "SNV", + "SO7", + "SO9", + "SOJ", + "SOV", + "SQ4", + "SQ7", + "SQ8", + "SQ9", + "SQB", + "SQE", + "SQG", + "SQK", + "SQM", + "SQP", + "SQQ", + "SQV", + "SQY", + "SQZ", + "SR4", + "SR8", + "SRJ", + "SS6", + "SSY", + "ST8", + "STI", + "STJ", + "STL", + "STU", + "STV", + "SU1", + "SU2", + "SU6", + "SU7", + "SU9", + "SUU", + "SV4", + "SV5", + "SV8", + "SVD", + "SVE", + "SVG", + "SVH", + "SVJ", + "SVK", + "SVM", + "SVQ", + "SVT", + "SW5", + "SW7", + "SW8", + "SWB", + "SWD", + "SWK", + "SWM", + "SWN", + "SX7", + "SX8", + "SYP", + "SYY", + "SZL", + "SZW", + "T0L", + "T0X", + "T12", + "T1L", + "T1Q", + "T1T", + "T20", + "T28", + "T2A", + "T2F", + "T2O", + "T3B", + "T3C", + "T3E", + "T3I", + "T3M", + "T3U", + "T3X", + "T4C", + "T4O", + "T4X", + "T6E", + "T6Q", + "T6X", + "T74", + "T75", + "T77", + "T7Z", + "T8L", + "T92", + "T95", + "T9N", + "TAK", + "TBK", + "TBN", + "TBS", + "TC0", + "TCE", + "TFA", + "TID", + "TIY", + "TJF", + "TJW", + "TJZ", + "TK5", + "TKB", + "TL0", + "TL7", + "TMU", + "TO7", + "TOJ", + "TOV", + "TQ1", + "TQA", + "TSK", + "TSW", + "TV4", + "TVT", + "TVW", + "TW2", + "TWH", + "TWK", + "TXQ", + "TXV", + "TZ0", + "TZ1", + "TZX", + "TZY", + "U0C", + "U0K", + "U0N", + "U0Q", + "U0T", + "U32", + "U35", + "U3E", + "U4N", + "U4W", + "U55", + "U6S", + "U73", + "U7E", + "U82", + "U8J", + "U8P", + "U9P", + "UAU", + "UB6", + "UC8", + "UCE", + "UCM", + "UCN", + "UCW", + "UE9", + "UES", + "UEX", + "UF4", + "UF8", + "UGJ", + "UGK", + "UGX", + "UH3", + "UIK", + "UIM", + "UIW", + "UJ3", + "UJC", + "UKI", + "ULV", + "ULY", + "UM4", + "UMN", + "UN4", + "UNE", + "UNJ", + "UNL", + "UNM", + "UNQ", + "UNW", + "UO5", + "UOE", + "UOH", + "UOW", + "UP9", + "UPX", + "UQX", + "URF", + "URW", + "US0", + "USF", + "UT5", + "UU6", + "UUB", + "UUF", + "UWM", + "UWP", + "UWZ", + "UX2", + "UZD", + "V04", + "V0G", + "V0K", + "V0L", + "V1G", + "V1Y", + "V25", + "V3S", + "V4Z", + "V55", + "V58", + "V5E", + "V5J", + "V5T", + "V5U", + "V5W", + "V62", + "V6B", + "V6E", + "V7Y", + "V81", + "V84", + "VAR", + "VBS", + "VEH", + "VEK", + "VEN", + "VEQ", + "VEW", + "VFA", + "VFB", + "VFC", + "VFS", + "VGH", + "VGK", + "VGM", + "VIN", + "VJH", + "VJK", + "VJZ", + "VK2", + "VK5", + "VL1", + "VLV", + "VM1", + "VNS", + "VO7", + "VOY", + "VP7", + "VQE", + "VQP", + "VRM", + "VRU", + "VRV", + "VRZ", + "VS0", + "VSA", + "VSB", + "VSE", + "VSF", + "VSG", + "VSH", + "VSY", + "VTA", + "VTD", + "VVQ", + "VVT", + "VVX", + "VWN", + "VX1", + "VX2", + "VX3", + "VX6", + "VXY", + "VY0", + "VY1", + "VY4", + "VYH", + "VYN", + "VYP", + "VZ2", + "VZG", + "VZJ", + "W19", + "W2K", + "W2P", + "W2R", + "W2T", + "W32", + "W38", + "W39", + "W3C", + "W3F", + "W3I", + "W3N", + "W3R", + "W3W", + "W40", + "W47", + "W49", + "W4A", + "W4D", + "W4G", + "W5W", + "W7W", + "W8U", + "W9D", + "W9X", + "W9Z", + "WAK", + "WAL", + "WAP", + "WAU", + "WAZ", + "WB8", + "WBI", + "WBT", + "WCJ", + "WCX", + "WEG", + "WEJ", + "WF7", + "WFD", + "WFE", + "WFY", + "WG1", + "WG8", + "WGF", + "WGK", + "WGZ", + "WHQ", + "WI2", + "WIQ", + "WJ9", + "WJV", + "WKC", + "WNK", + "WP1", + "WPB", + "WPH", + "WPX", + "WQ2", + "WQ6", + "WQK", + "WT3", + "WTI", + "WTJ", + "WTP", + "WVI", + "WXH", + "WXQ", + "WXV", + "WY3", + "WYE", + "WYF", + "WZ8", + "WZU", + "WZZ", + "X01", + "X02", + "X03", + "X06", + "X07", + "X0A", + "X11", + "X14", + "X19", + "X1N", + "X20", + "X21", + "X2K", + "X2L", + "X2M", + "X35", + "X36", + "X37", + "X39", + "X3A", + "X3G", + "X3K", + "X3N", + "X3R", + "X3S", + "X3V", + "X3W", + "X3Y", + "X40", + "X42", + "X43", + "X44", + "X46", + "X4B", + "X4G", + "X59", + "X5E", + "X5G", + "X62", + "X63", + "X64", + "X65", + "X66", + "X67", + "X69", + "X6A", + "X6B", + "X6D", + "X6G", + "X6K", + "X72", + "X73", + "X75", + "X76", + "X7G", + "X7Y", + "X84", + "X85", + "X86", + "X87", + "X88", + "X8D", + "X8E", + "X8G", + "X8I", + "X8J", + "X96", + "X9B", + "X9F", + "X9G", + "X9H", + "X9I", + "X9J", + "X9M", + "X9P", + "X9S", + "X9V", + "X9Y", + "XA0", + "XA4", + "XAZ", + "XBD", + "XBJ", + "XEZ", + "XFE", + "XGK", + "XGQ", + "XHM", + "XHS", + "XHV", + "XI2", + "XIJ", + "XIN", + "XIP", + "XIT", + "XIX", + "XIY", + "XIZ", + "XJ0", + "XJ1", + "XK3", + "XK9", + "XKU", + "XL5", + "XL6", + "XL7", + "XL8", + "XL9", + "XM1", + "XOJ", + "XPY", + "XQQ", + "XR1", + "XSE", + "XTI", + "XTT", + "XU0", + "XU1", + "XU2", + "XUZ", + "XV0", + "XVI", + "XW3", + "XWA", + "XWW", + "XXF", + "XXK", + "XY3", + "XYW", + "XZ9", + "XZN", + "XZS", + "Y27", + "Y3I", + "Y3L", + "Y3M", + "Y3O", + "Y49", + "Y4O", + "Y56", + "Y5D", + "Y5G", + "Y5Y", + "Y7W", + "Y8C", + "Y8H", + "Y8L", + "YA7", + "YAM", + "YB4", + "YCF", + "YD7", + "YDA", + "YDI", + "YDJ", + "YDK", + "YEE", + "YEX", + "YFS", + "YFV", + "YFY", + "YIQ", + "YIR", + "YIS", + "YIT", + "YIW", + "YIX", + "YIY", + "YK1", + "YK2", + "YK4", + "YK7", + "YM3", + "YM4", + "YM5", + "YM6", + "YM7", + "YM8", + "YMX", + "YNZ", + "YO4", + "YOR", + "YOS", + "YPH", + "YPW", + "YQ2", + "YQB", + "YQT", + "YQY", + "YR7", + "YRA", + "YRZ", + "YSI", + "YSO", + "YT0", + "YT8", + "YTP", + "YTX", + "YUN", + "YVQ", + "YW5", + "YXD", + "YXJ", + "YXT", + "YY3", + "YY4", + "YY5", + "YY6", + "YY7", + "YY9", + "Z02", + "Z04", + "Z0B", + "Z0O", + "Z0W", + "Z14", + "Z19", + "Z20", + "Z2M", + "Z30", + "Z31", + "Z3A", + "Z3R", + "Z46", + "Z48", + "Z60", + "Z62", + "Z63", + "Z67", + "Z68", + "Z6P", + "Z6V", + "Z71", + "Z83", + "Z84", + "Z85", + "Z86", + "Z87", + "Z8O", + "Z92", + "ZAT", + "ZB9", + "ZC3", + "ZD6", + "ZFS", + "ZGD", + "ZGY", + "ZHY", + "ZIG", + "ZIP", + "ZL1", + "ZLE", + "ZO6", + "ZO8", + "ZOI", + "ZOP", + "ZOQ", + "ZOV", + "ZQV", + "ZRK", + "ZRL", + "ZRM", + "ZRR", + "ZRT", + "ZRU", + "ZS2", + "ZS3", + "ZS4", + "ZSB", + "ZSO", + "ZTV", + "ZUO", + "ZUQ", + "ZW3", + "ZWE", + "ZXC", + "ZXH", + "ZXL", + "ZXP", + "ZY6", + "ZYQ", + "ZYR", + "ZYS", + "ZYT", + "ZYU", + "ZYV", + "ZYW", + "ZZF", + "ZZG", + "ZZK", + "ZZL", + "ZZM", + "ZZN", + "ZZO", + "ZZP", + "ZZQ", + "ZZY" + ] +} \ No newline at end of file diff --git a/tests/test_data/components.cif b/tests/test_data/components.cif deleted file mode 100644 index 9feab25a8..000000000 --- a/tests/test_data/components.cif +++ /dev/null @@ -1,211 +0,0 @@ -data_MFU -# - -_chem_comp.id MFU -_chem_comp.name "methyl alpha-L-fucopyranoside" -_chem_comp.type L-saccharide -_chem_comp.pdbx_type ATOMS -_chem_comp.formula "C7 H14 O5" -_chem_comp.mon_nstd_parent_comp_id FUC -_chem_comp.pdbx_synonyms -;ALPHA-L-METHYL-FUCOSE; methyl 6-deoxy-alpha-L-galactopyranoside; methyl alpha-L-fucoside; methyl L-fucoside; methyl -fucoside -; - -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2020-07-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces MFA -_chem_comp.formula_weight 178.183 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code MFU -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1RDI -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ -# # -loop_ -_pdbx_chem_comp_synonyms.ordinal -_pdbx_chem_comp_synonyms.comp_id -_pdbx_chem_comp_synonyms.name -_pdbx_chem_comp_synonyms.provenance -_pdbx_chem_comp_synonyms.type -1 MFU ALPHA-L-METHYL-FUCOSE PDB ? -2 MFU "methyl 6-deoxy-alpha-L-galactopyranoside" PDB ? -3 MFU "methyl alpha-L-fucoside" PDB ? -4 MFU "methyl L-fucoside" PDB ? -5 MFU "methyl fucoside" PDB ? -# # -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -MFU C1 C1 C 0 1 N N R 4.235 -10.410 6.587 -0.873 -0.638 0.792 C1 MFU 1 -MFU C2 C2 C 0 1 N N S 4.659 -9.283 5.642 -1.048 -0.552 -0.725 C2 MFU 2 -MFU C3 C3 C 0 1 N N R 3.437 -8.526 5.147 -0.221 0.620 -1.259 C3 MFU 3 -MFU C4 C4 C 0 1 N N S 2.619 -8.010 6.336 1.225 0.458 -0.779 C4 MFU 4 -MFU C5 C5 C 0 1 N N S 2.260 -9.174 7.274 1.230 0.296 0.742 C5 MFU 5 -MFU C6 C6 C 0 1 N N N 1.583 -8.697 8.552 2.672 0.167 1.234 C6 MFU 6 -MFU O1 O1 O 0 1 N N N 3.556 -11.390 5.864 -1.294 0.589 1.389 O1 MFU 7 -MFU O2 O2 O 0 1 N N N 5.337 -9.841 4.530 -2.427 -0.345 -1.036 O2 MFU 8 -MFU O3 O3 O 0 1 N N N 3.852 -7.439 4.332 -0.254 0.624 -2.688 O3 MFU 9 -MFU O4 O4 O 0 1 N N N 3.352 -7.021 7.047 1.805 -0.698 -1.385 O4 MFU 10 -MFU O5 O5 O 0 1 N N N 3.453 -9.897 7.670 0.498 -0.872 1.106 O5 MFU 11 -MFU CM CM C 0 1 N N N 3.309 -12.607 6.602 -1.110 0.447 2.799 CM MFU 12 -MFU H1 H1 H 0 1 N N N 5.139 -10.878 7.040 -1.478 -1.457 1.181 H1 MFU 13 -MFU H2 H2 H 0 1 N N N 5.328 -8.580 6.190 -0.705 -1.479 -1.185 H2 MFU 14 -MFU H3 H3 H 0 1 N N N 2.796 -9.213 4.546 -0.629 1.558 -0.882 H3 MFU 15 -MFU H4 H4 H 0 1 N N N 1.678 -7.551 5.950 1.801 1.341 -1.054 H4 MFU 16 -MFU H5 H5 H 0 1 N N N 1.561 -9.827 6.700 0.767 1.170 1.201 H5 MFU 17 -MFU H61 H61 H 0 1 N N N 1.322 -9.541 9.232 2.678 0.057 2.318 H61 MFU 18 -MFU H62 H62 H 0 1 N N N 2.204 -7.933 9.076 3.135 -0.708 0.777 H62 MFU 19 -MFU H63 H63 H 0 1 N N N 0.688 -8.071 8.324 3.232 1.060 0.956 H63 MFU 20 -MFU HO2 HO2 H 0 1 N Y N 5.600 -9.141 3.943 -2.910 -1.105 -0.683 HO2 MFU 21 -MFU HO3 HO3 H 0 1 N Y N 3.088 -6.966 4.022 -1.180 0.728 -2.946 HO3 MFU 22 -MFU HO4 HO4 H 0 1 N Y N 2.845 -6.701 7.784 2.710 -0.765 -1.050 HO4 MFU 23 -MFU HM1 HM1 H 0 1 N N N 2.766 -13.390 6.023 -1.420 1.364 3.300 HM1 MFU 24 -MFU HM2 HM2 H 0 1 N N N 4.262 -13.015 7.011 -1.713 -0.385 3.161 HM2 MFU 25 -MFU HM3 HM3 H 0 1 N N N 2.773 -12.383 7.554 -0.059 0.255 3.011 HM3 MFU 26 -# # -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -MFU C1 C2 SING N N 1 -MFU C1 O1 SING N N 2 -MFU C1 O5 SING N N 3 -MFU C1 H1 SING N N 4 -MFU C2 C3 SING N N 5 -MFU C2 O2 SING N N 6 -MFU C2 H2 SING N N 7 -MFU C3 C4 SING N N 8 -MFU C3 O3 SING N N 9 -MFU C3 H3 SING N N 10 -MFU C4 C5 SING N N 11 -MFU C4 O4 SING N N 12 -MFU C4 H4 SING N N 13 -MFU C5 C6 SING N N 14 -MFU C5 O5 SING N N 15 -MFU C5 H5 SING N N 16 -MFU C6 H61 SING N N 17 -MFU C6 H62 SING N N 18 -MFU C6 H63 SING N N 19 -MFU O1 CM SING N N 20 -MFU O2 HO2 SING N N 21 -MFU O3 HO3 SING N N 22 -MFU O4 HO4 SING N N 23 -MFU CM HM1 SING N N 24 -MFU CM HM2 SING N N 25 -MFU CM HM3 SING N N 26 -# # -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -MFU SMILES ACDLabs 10.04 "OC1C(O)C(O)C(OC1OC)C" -MFU SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" -MFU SMILES CACTVS 3.341 "CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O" -MFU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O" -MFU SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC)O)O)O" -MFU InChI InChI 1.03 "InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1" -MFU InChIKey InChI 1.03 OHWCAVRRXKJCRB-CXNFULCWSA-N -# # -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -MFU "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 6-deoxy-alpha-L-galactopyranoside" -MFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol" -MFU "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucp[1Me]a -MFU "COMMON NAME" GMML 1.0 1-methyl-a-L-fucopyranose -MFU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 o1-methyl-a-L-fucose -# -_pdbx_chem_comp_related.comp_id MFU -_pdbx_chem_comp_related.related_comp_id FUC -_pdbx_chem_comp_related.relationship_type "Carbohydrate core" -_pdbx_chem_comp_related.details ? -# # -loop_ -_pdbx_chem_comp_atom_related.ordinal -_pdbx_chem_comp_atom_related.comp_id -_pdbx_chem_comp_atom_related.atom_id -_pdbx_chem_comp_atom_related.related_comp_id -_pdbx_chem_comp_atom_related.related_atom_id -_pdbx_chem_comp_atom_related.related_type - 1 MFU C1 FUC C1 "Carbohydrate core" - 2 MFU C2 FUC C2 "Carbohydrate core" - 3 MFU C3 FUC C3 "Carbohydrate core" - 4 MFU C4 FUC C4 "Carbohydrate core" - 5 MFU C5 FUC C5 "Carbohydrate core" - 6 MFU C6 FUC C6 "Carbohydrate core" - 7 MFU O1 FUC O1 "Carbohydrate core" - 8 MFU O2 FUC O2 "Carbohydrate core" - 9 MFU O3 FUC O3 "Carbohydrate core" -10 MFU O4 FUC O4 "Carbohydrate core" -11 MFU O5 FUC O5 "Carbohydrate core" -12 MFU H1 FUC H1 "Carbohydrate core" -13 MFU H2 FUC H2 "Carbohydrate core" -14 MFU H3 FUC H3 "Carbohydrate core" -15 MFU H4 FUC H4 "Carbohydrate core" -16 MFU H5 FUC H5 "Carbohydrate core" -17 MFU H61 FUC H61 "Carbohydrate core" -18 MFU H62 FUC H62 "Carbohydrate core" -19 MFU H63 FUC H63 "Carbohydrate core" -20 MFU HO2 FUC HO2 "Carbohydrate core" -21 MFU HO3 FUC HO3 "Carbohydrate core" -22 MFU HO4 FUC HO4 "Carbohydrate core" -# # -loop_ -_pdbx_chem_comp_feature.comp_id -_pdbx_chem_comp_feature.type -_pdbx_chem_comp_feature.value -_pdbx_chem_comp_feature.source -_pdbx_chem_comp_feature.support -MFU "CARBOHYDRATE ISOMER" L PDB ? -MFU "CARBOHYDRATE RING" pyranose PDB ? -MFU "CARBOHYDRATE ANOMER" alpha PDB ? -MFU "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? -# # -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -MFU "Create component" 1999-07-08 PDBJ -MFU "Modify descriptor" 2011-06-04 RCSB -MFU "Other modification" 2020-07-03 RCSB -MFU "Modify parent residue" 2020-07-17 RCSB -MFU "Modify name" 2020-07-17 RCSB -MFU "Modify synonyms" 2020-07-17 RCSB -MFU "Modify linking type" 2020-07-17 RCSB -MFU "Modify leaving atom flag" 2020-07-17 RCSB -## diff --git a/tests/test_data/components.cif.gz b/tests/test_data/components.cif.gz deleted file mode 100644 index 51dfd9303..000000000 Binary files a/tests/test_data/components.cif.gz and /dev/null differ diff --git a/tests/test_data/components.parquet b/tests/test_data/components.parquet deleted file mode 100644 index 3b3b2686f..000000000 Binary files a/tests/test_data/components.parquet and /dev/null differ diff --git a/tests/test_data/custom_cif/SOURCE.md b/tests/test_data/custom_cif/SOURCE.md new file mode 100644 index 000000000..315329d4e --- /dev/null +++ b/tests/test_data/custom_cif/SOURCE.md @@ -0,0 +1,13 @@ +# Test data sources + +## boltz_8c3u_input_model_0.cif + boltz_8c3u_input.yaml + +Boltz prediction for PDB 8c3u (protein-ligand complex). The CIF is the +predicted structure output; the YAML is the exact input config given to +Boltz (protein sequence + ligand SMILES). Tests parse the SMILES from the +YAML so there's no duplicate source of truth. + +- CIF source: https://github.com/plinder-org/runs-n-poses/blob/main/examples/outputs/boltz/8c3u__1__1.A__1.C/1372115236/boltz_results_input/predictions/input/input_model_0.cif +- YAML source: https://github.com/plinder-org/runs-n-poses/blob/main/examples/inputs/boltz/8c3u__1__1.A__1.C/input.yaml +- License: Apache-2.0 (plinder-org/runs-n-poses repository) +- Used to test custom CIF processing when `_chem_comp_bond` is absent. diff --git a/tests/test_data/custom_cif/boltz_8c3u_input.yaml b/tests/test_data/custom_cif/boltz_8c3u_input.yaml new file mode 100644 index 000000000..998077d33 --- /dev/null +++ b/tests/test_data/custom_cif/boltz_8c3u_input.yaml @@ -0,0 +1,8 @@ +sequences: +- protein: + id: [A] + sequence: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS + msa: ../inputs/msa_files/8c3u__1__1.a__1.c/1.A.csv +- ligand: + id: [B] + smiles: Cc1ccc2c(c1)NC(=O)[C@@]2(c1cn[nH]c1)c1cc(-c2ccc(C(=O)O)cc2C(=O)O)ccc1O diff --git a/tests/test_data/custom_cif/boltz_8c3u_input_model_0.cif b/tests/test_data/custom_cif/boltz_8c3u_input_model_0.cif new file mode 100644 index 000000000..b8fca9692 --- /dev/null +++ b/tests/test_data/custom_cif/boltz_8c3u_input_model_0.cif @@ -0,0 +1,1932 @@ +data_model +_entry.id model +_struct.entry_id model +_struct.pdbx_model_details . +_struct.pdbx_structure_determination_methodology computational +_struct.title . +_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/d18ba38/base/mmcif_ma-core.dic +_audit_conform.dict_name mmcif_ma.dic +_audit_conform.dict_version 1.4.6 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.ma_provenance +ALA 'L-peptide linking' . . . 'CCD Core' +ARG 'L-peptide linking' . . . 'CCD Core' +ASN 'L-peptide linking' . . . 'CCD Core' +ASP 'L-peptide linking' . . . 'CCD Core' +CYS 'L-peptide linking' . . . 'CCD Core' +GLN 'L-peptide linking' . . . 'CCD Core' +GLU 'L-peptide linking' . . . 'CCD Core' +GLY 'L-peptide linking' . . . 'CCD Core' +HIS 'L-peptide linking' . . . 'CCD Core' +ILE 'L-peptide linking' . . . 'CCD Core' +LEU 'L-peptide linking' . . . 'CCD Core' +LIG non-polymer . . . 'CCD Core' +LYS 'L-peptide linking' . . . 'CCD Core' +MET 'L-peptide linking' . . . 'CCD Core' +PHE 'L-peptide linking' . . . 'CCD Core' +PRO 'L-peptide linking' . . . 'CCD Core' +SER 'L-peptide linking' . . . 'CCD Core' +THR 'L-peptide linking' . . . 'CCD Core' +TRP 'L-peptide linking' . . . 'CCD Core' +TYR 'L-peptide linking' . . . 'CCD Core' +VAL 'L-peptide linking' . . . 'CCD Core' +# +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.details +1 polymer man . . 1 . +2 non-polymer man . . 1 . +# +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) no no A +;(ALA)(PRO)(VAL)(ARG)(SER)(LEU)(ASN)(CYS)(THR)(LEU)(ARG)(ASP)(SER)(GLN) +(GLN)(LYS)(SER)(LEU)(VAL)(MET)(SER)(GLY)(PRO)(TYR)(GLU)(LEU)(LYS)(ALA) +(LEU)(HIS)(LEU)(GLN)(GLY)(GLN)(ASP)(MET)(GLU)(GLN)(GLN)(VAL)(VAL)(PHE) +(SER)(MET)(SER)(PHE)(VAL)(GLN)(GLY)(GLU)(GLU)(SER)(ASN)(ASP)(LYS)(ILE) +(PRO)(VAL)(ALA)(LEU)(GLY)(LEU)(LYS)(GLU)(LYS)(ASN)(LEU)(TYR)(LEU)(SER) +(CYS)(VAL)(LEU)(LYS)(ASP)(ASP)(LYS)(PRO)(THR)(LEU)(GLN)(LEU)(GLU)(SER) +(VAL)(ASP)(PRO)(LYS)(ASN)(TYR)(PRO)(LYS)(LYS)(LYS)(MET)(GLU)(LYS)(ARG) +(PHE)(VAL)(PHE)(ASN)(LYS)(ILE)(GLU)(ILE)(ASN)(ASN)(LYS)(LEU)(GLU)(PHE) +(GLU)(SER)(ALA)(GLN)(PHE)(PRO)(ASN)(TRP)(TYR)(ILE)(SER)(THR)(SER)(GLN) +(ALA)(GLU)(ASN)(MET)(PRO)(VAL)(PHE)(LEU)(GLY)(GLY)(THR)(LYS)(GLY)(GLY) +(GLN)(ASP)(ILE)(THR)(ASP)(PHE)(THR)(MET)(GLN)(PHE)(VAL)(SER)(SER) +; + +;XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXX +; + +# +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +_pdbx_entity_nonpoly.ma_model_mode +2 . LIG . +# +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 ALA . +1 2 PRO . +1 3 VAL . +1 4 ARG . +1 5 SER . +1 6 LEU . +1 7 ASN . +1 8 CYS . +1 9 THR . +1 10 LEU . +1 11 ARG . +1 12 ASP . +1 13 SER . +1 14 GLN . +1 15 GLN . +1 16 LYS . +1 17 SER . +1 18 LEU . +1 19 VAL . +1 20 MET . +1 21 SER . +1 22 GLY . +1 23 PRO . +1 24 TYR . +1 25 GLU . +1 26 LEU . +1 27 LYS . +1 28 ALA . +1 29 LEU . +1 30 HIS . +1 31 LEU . +1 32 GLN . +1 33 GLY . +1 34 GLN . +1 35 ASP . +1 36 MET . +1 37 GLU . +1 38 GLN . +1 39 GLN . +1 40 VAL . +1 41 VAL . +1 42 PHE . +1 43 SER . +1 44 MET . +1 45 SER . +1 46 PHE . +1 47 VAL . +1 48 GLN . +1 49 GLY . +1 50 GLU . +1 51 GLU . +1 52 SER . +1 53 ASN . +1 54 ASP . +1 55 LYS . +1 56 ILE . +1 57 PRO . +1 58 VAL . +1 59 ALA . +1 60 LEU . +1 61 GLY . +1 62 LEU . +1 63 LYS . +1 64 GLU . +1 65 LYS . +1 66 ASN . +1 67 LEU . +1 68 TYR . +1 69 LEU . +1 70 SER . +1 71 CYS . +1 72 VAL . +1 73 LEU . +1 74 LYS . +1 75 ASP . +1 76 ASP . +1 77 LYS . +1 78 PRO . +1 79 THR . +1 80 LEU . +1 81 GLN . +1 82 LEU . +1 83 GLU . +1 84 SER . +1 85 VAL . +1 86 ASP . +1 87 PRO . +1 88 LYS . +1 89 ASN . +1 90 TYR . +1 91 PRO . +1 92 LYS . +1 93 LYS . +1 94 LYS . +1 95 MET . +1 96 GLU . +1 97 LYS . +1 98 ARG . +1 99 PHE . +1 100 VAL . +1 101 PHE . +1 102 ASN . +1 103 LYS . +1 104 ILE . +1 105 GLU . +1 106 ILE . +1 107 ASN . +1 108 ASN . +1 109 LYS . +1 110 LEU . +1 111 GLU . +1 112 PHE . +1 113 GLU . +1 114 SER . +1 115 ALA . +1 116 GLN . +1 117 PHE . +1 118 PRO . +1 119 ASN . +1 120 TRP . +1 121 TYR . +1 122 ILE . +1 123 SER . +1 124 THR . +1 125 SER . +1 126 GLN . +1 127 ALA . +1 128 GLU . +1 129 ASN . +1 130 MET . +1 131 PRO . +1 132 VAL . +1 133 PHE . +1 134 LEU . +1 135 GLY . +1 136 GLY . +1 137 THR . +1 138 LYS . +1 139 GLY . +1 140 GLY . +1 141 GLN . +1 142 ASP . +1 143 ILE . +1 144 THR . +1 145 ASP . +1 146 PHE . +1 147 THR . +1 148 MET . +1 149 GLN . +1 150 PHE . +1 151 VAL . +1 152 SER . +1 153 SER . +# +# +loop_ +_struct_asym.id +_struct_asym.entity_id +_struct_asym.details +A 1 'Model subunit A' +B 2 'Model subunit B' +# +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +A 1 1 ALA 1 1 ALA ALA A . +A 1 2 PRO 2 2 PRO PRO A . +A 1 3 VAL 3 3 VAL VAL A . +A 1 4 ARG 4 4 ARG ARG A . +A 1 5 SER 5 5 SER SER A . +A 1 6 LEU 6 6 LEU LEU A . +A 1 7 ASN 7 7 ASN ASN A . +A 1 8 CYS 8 8 CYS CYS A . +A 1 9 THR 9 9 THR THR A . +A 1 10 LEU 10 10 LEU LEU A . +A 1 11 ARG 11 11 ARG ARG A . +A 1 12 ASP 12 12 ASP ASP A . +A 1 13 SER 13 13 SER SER A . +A 1 14 GLN 14 14 GLN GLN A . +A 1 15 GLN 15 15 GLN GLN A . +A 1 16 LYS 16 16 LYS LYS A . +A 1 17 SER 17 17 SER SER A . +A 1 18 LEU 18 18 LEU LEU A . +A 1 19 VAL 19 19 VAL VAL A . +A 1 20 MET 20 20 MET MET A . +A 1 21 SER 21 21 SER SER A . +A 1 22 GLY 22 22 GLY GLY A . +A 1 23 PRO 23 23 PRO PRO A . +A 1 24 TYR 24 24 TYR TYR A . +A 1 25 GLU 25 25 GLU GLU A . +A 1 26 LEU 26 26 LEU LEU A . +A 1 27 LYS 27 27 LYS LYS A . +A 1 28 ALA 28 28 ALA ALA A . +A 1 29 LEU 29 29 LEU LEU A . +A 1 30 HIS 30 30 HIS HIS A . +A 1 31 LEU 31 31 LEU LEU A . +A 1 32 GLN 32 32 GLN GLN A . +A 1 33 GLY 33 33 GLY GLY A . +A 1 34 GLN 34 34 GLN GLN A . +A 1 35 ASP 35 35 ASP ASP A . +A 1 36 MET 36 36 MET MET A . +A 1 37 GLU 37 37 GLU GLU A . +A 1 38 GLN 38 38 GLN GLN A . +A 1 39 GLN 39 39 GLN GLN A . +A 1 40 VAL 40 40 VAL VAL A . +A 1 41 VAL 41 41 VAL VAL A . +A 1 42 PHE 42 42 PHE PHE A . +A 1 43 SER 43 43 SER SER A . +A 1 44 MET 44 44 MET MET A . +A 1 45 SER 45 45 SER SER A . +A 1 46 PHE 46 46 PHE PHE A . +A 1 47 VAL 47 47 VAL VAL A . +A 1 48 GLN 48 48 GLN GLN A . +A 1 49 GLY 49 49 GLY GLY A . +A 1 50 GLU 50 50 GLU GLU A . +A 1 51 GLU 51 51 GLU GLU A . +A 1 52 SER 52 52 SER SER A . +A 1 53 ASN 53 53 ASN ASN A . +A 1 54 ASP 54 54 ASP ASP A . +A 1 55 LYS 55 55 LYS LYS A . +A 1 56 ILE 56 56 ILE ILE A . +A 1 57 PRO 57 57 PRO PRO A . +A 1 58 VAL 58 58 VAL VAL A . +A 1 59 ALA 59 59 ALA ALA A . +A 1 60 LEU 60 60 LEU LEU A . +A 1 61 GLY 61 61 GLY GLY A . +A 1 62 LEU 62 62 LEU LEU A . +A 1 63 LYS 63 63 LYS LYS A . +A 1 64 GLU 64 64 GLU GLU A . +A 1 65 LYS 65 65 LYS LYS A . +A 1 66 ASN 66 66 ASN ASN A . +A 1 67 LEU 67 67 LEU LEU A . +A 1 68 TYR 68 68 TYR TYR A . +A 1 69 LEU 69 69 LEU LEU A . +A 1 70 SER 70 70 SER SER A . +A 1 71 CYS 71 71 CYS CYS A . +A 1 72 VAL 72 72 VAL VAL A . +A 1 73 LEU 73 73 LEU LEU A . +A 1 74 LYS 74 74 LYS LYS A . +A 1 75 ASP 75 75 ASP ASP A . +A 1 76 ASP 76 76 ASP ASP A . +A 1 77 LYS 77 77 LYS LYS A . +A 1 78 PRO 78 78 PRO PRO A . +A 1 79 THR 79 79 THR THR A . +A 1 80 LEU 80 80 LEU LEU A . +A 1 81 GLN 81 81 GLN GLN A . +A 1 82 LEU 82 82 LEU LEU A . +A 1 83 GLU 83 83 GLU GLU A . +A 1 84 SER 84 84 SER SER A . +A 1 85 VAL 85 85 VAL VAL A . +A 1 86 ASP 86 86 ASP ASP A . +A 1 87 PRO 87 87 PRO PRO A . +A 1 88 LYS 88 88 LYS LYS A . +A 1 89 ASN 89 89 ASN ASN A . +A 1 90 TYR 90 90 TYR TYR A . +A 1 91 PRO 91 91 PRO PRO A . +A 1 92 LYS 92 92 LYS LYS A . +A 1 93 LYS 93 93 LYS LYS A . +A 1 94 LYS 94 94 LYS LYS A . +A 1 95 MET 95 95 MET MET A . +A 1 96 GLU 96 96 GLU GLU A . +A 1 97 LYS 97 97 LYS LYS A . +A 1 98 ARG 98 98 ARG ARG A . +A 1 99 PHE 99 99 PHE PHE A . +A 1 100 VAL 100 100 VAL VAL A . +A 1 101 PHE 101 101 PHE PHE A . +A 1 102 ASN 102 102 ASN ASN A . +A 1 103 LYS 103 103 LYS LYS A . +A 1 104 ILE 104 104 ILE ILE A . +A 1 105 GLU 105 105 GLU GLU A . +A 1 106 ILE 106 106 ILE ILE A . +A 1 107 ASN 107 107 ASN ASN A . +A 1 108 ASN 108 108 ASN ASN A . +A 1 109 LYS 109 109 LYS LYS A . +A 1 110 LEU 110 110 LEU LEU A . +A 1 111 GLU 111 111 GLU GLU A . +A 1 112 PHE 112 112 PHE PHE A . +A 1 113 GLU 113 113 GLU GLU A . +A 1 114 SER 114 114 SER SER A . +A 1 115 ALA 115 115 ALA ALA A . +A 1 116 GLN 116 116 GLN GLN A . +A 1 117 PHE 117 117 PHE PHE A . +A 1 118 PRO 118 118 PRO PRO A . +A 1 119 ASN 119 119 ASN ASN A . +A 1 120 TRP 120 120 TRP TRP A . +A 1 121 TYR 121 121 TYR TYR A . +A 1 122 ILE 122 122 ILE ILE A . +A 1 123 SER 123 123 SER SER A . +A 1 124 THR 124 124 THR THR A . +A 1 125 SER 125 125 SER SER A . +A 1 126 GLN 126 126 GLN GLN A . +A 1 127 ALA 127 127 ALA ALA A . +A 1 128 GLU 128 128 GLU GLU A . +A 1 129 ASN 129 129 ASN ASN A . +A 1 130 MET 130 130 MET MET A . +A 1 131 PRO 131 131 PRO PRO A . +A 1 132 VAL 132 132 VAL VAL A . +A 1 133 PHE 133 133 PHE PHE A . +A 1 134 LEU 134 134 LEU LEU A . +A 1 135 GLY 135 135 GLY GLY A . +A 1 136 GLY 136 136 GLY GLY A . +A 1 137 THR 137 137 THR THR A . +A 1 138 LYS 138 138 LYS LYS A . +A 1 139 GLY 139 139 GLY GLY A . +A 1 140 GLY 140 140 GLY GLY A . +A 1 141 GLN 141 141 GLN GLN A . +A 1 142 ASP 142 142 ASP ASP A . +A 1 143 ILE 143 143 ILE ILE A . +A 1 144 THR 144 144 THR THR A . +A 1 145 ASP 145 145 ASP ASP A . +A 1 146 PHE 146 146 PHE PHE A . +A 1 147 THR 147 147 THR THR A . +A 1 148 MET 148 148 MET MET A . +A 1 149 GLN 149 149 GLN GLN A . +A 1 150 PHE 150 150 PHE PHE A . +A 1 151 VAL 151 151 VAL VAL A . +A 1 152 SER 152 152 SER SER A . +A 1 153 SER 153 153 SER SER A . +# +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 2 LIG 1 1 1 LIG B . +# +# +loop_ +_ma_data.id +_ma_data.name +_ma_data.content_type +_ma_data.content_type_other_details +1 . target . +2 . target . +3 Model 'model coordinates' . +# +# +loop_ +_ma_target_entity.entity_id +_ma_target_entity.data_id +_ma_target_entity.origin +1 1 designed +2 2 designed +# +# +loop_ +_ma_target_entity_instance.asym_id +_ma_target_entity_instance.entity_id +_ma_target_entity_instance.details +A 1 'Model subunit A' +B 2 'Model subunit B' +# +# +loop_ +_ma_model_list.ordinal_id +_ma_model_list.model_id +_ma_model_list.model_group_id +_ma_model_list.model_name +_ma_model_list.model_group_name +_ma_model_list.data_id +_ma_model_list.model_type +_ma_model_list.model_type_other_details +1 1 1 Model 'All models' 3 'Ab initio model' . +# +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_seq_id +_atom_site.auth_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.label_asym_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.label_entity_id +_atom_site.auth_asym_id +_atom_site.auth_comp_id +_atom_site.B_iso_or_equiv +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . ALA 1 1 ? A 16.19559 8.44008 -13.44981 1 1 A ALA 90.480 1 +ATOM 2 C CA . ALA 1 1 ? A 15.42437 7.26177 -13.86499 1 1 A ALA 90.480 1 +ATOM 3 C C . ALA 1 1 ? A 14.01086 7.34703 -13.29857 1 1 A ALA 90.480 1 +ATOM 4 O O . ALA 1 1 ? A 13.81100 7.95439 -12.22510 1 1 A ALA 90.480 1 +ATOM 5 C CB . ALA 1 1 ? A 16.09140 6.00276 -13.35566 1 1 A ALA 90.480 1 +ATOM 6 N N . PRO 2 2 ? A 13.03724 6.78993 -14.03393 1 1 A PRO 95.150 1 +ATOM 7 C CA . PRO 2 2 ? A 11.67039 6.87048 -13.52398 1 1 A PRO 95.150 1 +ATOM 8 C C . PRO 2 2 ? A 11.47168 6.02193 -12.26050 1 1 A PRO 95.150 1 +ATOM 9 O O . PRO 2 2 ? A 12.29778 5.16224 -11.94203 1 1 A PRO 95.150 1 +ATOM 10 C CB . PRO 2 2 ? A 10.85425 6.28755 -14.68696 1 1 A PRO 95.150 1 +ATOM 11 C CG . PRO 2 2 ? A 11.80758 5.33994 -15.35851 1 1 A PRO 95.150 1 +ATOM 12 C CD . PRO 2 2 ? A 13.16583 6.00462 -15.23790 1 1 A PRO 95.150 1 +ATOM 13 N N . VAL 3 3 ? A 10.39374 6.30123 -11.58415 1 1 A VAL 98.670 1 +ATOM 14 C CA . VAL 3 3 ? A 10.02526 5.43979 -10.46152 1 1 A VAL 98.670 1 +ATOM 15 C C . VAL 3 3 ? A 9.55748 4.08512 -10.98415 1 1 A VAL 98.670 1 +ATOM 16 O O . VAL 3 3 ? A 8.87024 4.00052 -12.00502 1 1 A VAL 98.670 1 +ATOM 17 C CB . VAL 3 3 ? A 8.96631 6.13327 -9.57048 1 1 A VAL 98.670 1 +ATOM 18 C CG1 . VAL 3 3 ? A 7.67284 6.33848 -10.31494 1 1 A VAL 98.670 1 +ATOM 19 C CG2 . VAL 3 3 ? A 8.71435 5.32525 -8.32080 1 1 A VAL 98.670 1 +ATOM 20 N N . ARG 4 4 ? A 9.96011 3.01462 -10.28329 1 1 A ARG 98.440 1 +ATOM 21 C CA . ARG 4 4 ? A 9.55152 1.67288 -10.67362 1 1 A ARG 98.440 1 +ATOM 22 C C . ARG 4 4 ? A 8.30130 1.26466 -9.91086 1 1 A ARG 98.440 1 +ATOM 23 O O . ARG 4 4 ? A 8.17004 1.56391 -8.70848 1 1 A ARG 98.440 1 +ATOM 24 C CB . ARG 4 4 ? A 10.68116 0.67410 -10.42383 1 1 A ARG 98.440 1 +ATOM 25 C CG . ARG 4 4 ? A 11.83821 0.89212 -11.40426 1 1 A ARG 98.440 1 +ATOM 26 C CD . ARG 4 4 ? A 12.84155 -0.22915 -11.32219 1 1 A ARG 98.440 1 +ATOM 27 N NE . ARG 4 4 ? A 13.55032 -0.20521 -10.03446 1 1 A ARG 98.440 1 +ATOM 28 C CZ . ARG 4 4 ? A 14.26721 -1.22873 -9.56035 1 1 A ARG 98.440 1 +ATOM 29 N NH1 . ARG 4 4 ? A 14.39925 -2.35622 -10.25426 1 1 A ARG 98.440 1 +ATOM 30 N NH2 . ARG 4 4 ? A 14.89623 -1.09908 -8.39309 1 1 A ARG 98.440 1 +ATOM 31 N N . SER 5 5 ? A 7.39153 0.60579 -10.58001 1 1 A SER 98.660 1 +ATOM 32 C CA . SER 5 5 ? A 6.10298 0.24465 -10.02197 1 1 A SER 98.660 1 +ATOM 33 C C . SER 5 5 ? A 5.68659 -1.14145 -10.46409 1 1 A SER 98.660 1 +ATOM 34 O O . SER 5 5 ? A 6.08392 -1.59968 -11.53973 1 1 A SER 98.660 1 +ATOM 35 C CB . SER 5 5 ? A 5.02506 1.23464 -10.46348 1 1 A SER 98.660 1 +ATOM 36 O OG . SER 5 5 ? A 5.33500 2.54760 -10.04171 1 1 A SER 98.660 1 +ATOM 37 N N . LEU 6 6 ? A 4.87749 -1.78967 -9.65107 1 1 A LEU 98.160 1 +ATOM 38 C CA . LEU 6 6 ? A 4.27064 -3.06511 -9.98525 1 1 A LEU 98.160 1 +ATOM 39 C C . LEU 6 6 ? A 2.76906 -2.98831 -9.73574 1 1 A LEU 98.160 1 +ATOM 40 O O . LEU 6 6 ? A 2.34956 -2.38462 -8.73909 1 1 A LEU 98.160 1 +ATOM 41 C CB . LEU 6 6 ? A 4.84882 -4.20130 -9.13316 1 1 A LEU 98.160 1 +ATOM 42 C CG . LEU 6 6 ? A 6.27546 -4.61548 -9.43163 1 1 A LEU 98.160 1 +ATOM 43 C CD1 . LEU 6 6 ? A 6.75007 -5.61765 -8.37518 1 1 A LEU 98.160 1 +ATOM 44 C CD2 . LEU 6 6 ? A 6.37098 -5.21048 -10.83894 1 1 A LEU 98.160 1 +ATOM 45 N N . ASN 7 7 ? A 1.99049 -3.64952 -10.58578 1 1 A ASN 98.960 1 +ATOM 46 C CA . ASN 7 7 ? A 0.56851 -3.77451 -10.32681 1 1 A ASN 98.960 1 +ATOM 47 C C . ASN 7 7 ? A 0.32992 -4.96967 -9.41568 1 1 A ASN 98.960 1 +ATOM 48 O O . ASN 7 7 ? A 0.97998 -6.01761 -9.59004 1 1 A ASN 98.960 1 +ATOM 49 C CB . ASN 7 7 ? A -0.21803 -3.95061 -11.62461 1 1 A ASN 98.960 1 +ATOM 50 C CG . ASN 7 7 ? A -0.16210 -2.71662 -12.50481 1 1 A ASN 98.960 1 +ATOM 51 O OD1 . ASN 7 7 ? A 0.03946 -1.59607 -12.02821 1 1 A ASN 98.960 1 +ATOM 52 N ND2 . ASN 7 7 ? A -0.32788 -2.91869 -13.79829 1 1 A ASN 98.960 1 +ATOM 53 N N . CYS 8 8 ? A -0.57167 -4.80243 -8.46315 1 1 A CYS 98.960 1 +ATOM 54 C CA . CYS 8 8 ? A -0.81570 -5.88189 -7.52055 1 1 A CYS 98.960 1 +ATOM 55 C C . CYS 8 8 ? A -2.16145 -5.70756 -6.83308 1 1 A CYS 98.960 1 +ATOM 56 O O . CYS 8 8 ? A -2.73202 -4.60047 -6.83144 1 1 A CYS 98.960 1 +ATOM 57 C CB . CYS 8 8 ? A 0.29167 -5.93795 -6.45988 1 1 A CYS 98.960 1 +ATOM 58 S SG . CYS 8 8 ? A 0.37567 -4.45458 -5.43587 1 1 A CYS 98.960 1 +ATOM 59 N N . THR 9 9 ? A -2.64953 -6.77688 -6.25912 1 1 A THR 98.960 1 +ATOM 60 C CA . THR 9 9 ? A -3.79276 -6.73588 -5.36885 1 1 A THR 98.960 1 +ATOM 61 C C . THR 9 9 ? A -3.34417 -7.15869 -3.97818 1 1 A THR 98.960 1 +ATOM 62 O O . THR 9 9 ? A -2.31323 -7.83465 -3.83323 1 1 A THR 98.960 1 +ATOM 63 C CB . THR 9 9 ? A -4.95497 -7.62768 -5.82966 1 1 A THR 98.960 1 +ATOM 64 O OG1 . THR 9 9 ? A -4.52960 -8.99397 -5.83269 1 1 A THR 98.960 1 +ATOM 65 C CG2 . THR 9 9 ? A -5.42992 -7.21691 -7.21773 1 1 A THR 98.960 1 +ATOM 66 N N . LEU 10 10 ? A -4.10030 -6.76276 -2.98326 1 1 A LEU 98.980 1 +ATOM 67 C CA . LEU 10 10 ? A -3.84339 -7.12491 -1.59909 1 1 A LEU 98.980 1 +ATOM 68 C C . LEU 10 10 ? A -5.05750 -7.84787 -1.02653 1 1 A LEU 98.980 1 +ATOM 69 O O . LEU 10 10 ? A -6.20047 -7.49967 -1.35817 1 1 A LEU 98.980 1 +ATOM 70 C CB . LEU 10 10 ? A -3.55711 -5.88531 -0.74506 1 1 A LEU 98.980 1 +ATOM 71 C CG . LEU 10 10 ? A -2.35644 -5.04545 -1.13164 1 1 A LEU 98.980 1 +ATOM 72 C CD1 . LEU 10 10 ? A -2.31737 -3.77866 -0.28293 1 1 A LEU 98.980 1 +ATOM 73 C CD2 . LEU 10 10 ? A -1.06485 -5.82817 -0.96077 1 1 A LEU 98.980 1 +ATOM 74 N N . ARG 11 11 ? A -4.80542 -8.83920 -0.19972 1 1 A ARG 98.930 1 +ATOM 75 C CA . ARG 11 11 ? A -5.83512 -9.50397 0.57409 1 1 A ARG 98.930 1 +ATOM 76 C C . ARG 11 11 ? A -5.35527 -9.58655 2.01490 1 1 A ARG 98.930 1 +ATOM 77 O O . ARG 11 11 ? A -4.17772 -9.88043 2.26171 1 1 A ARG 98.930 1 +ATOM 78 C CB . ARG 11 11 ? A -6.16572 -10.89317 0.02520 1 1 A ARG 98.930 1 +ATOM 79 C CG . ARG 11 11 ? A -7.18929 -10.80950 -1.10477 1 1 A ARG 98.930 1 +ATOM 80 C CD . ARG 11 11 ? A -7.78785 -12.18655 -1.41174 1 1 A ARG 98.930 1 +ATOM 81 N NE . ARG 11 11 ? A -6.93211 -12.93703 -2.29503 1 1 A ARG 98.930 1 +ATOM 82 C CZ . ARG 11 11 ? A -6.83745 -12.77535 -3.59812 1 1 A ARG 98.930 1 +ATOM 83 N NH1 . ARG 11 11 ? A -7.60629 -11.85452 -4.21071 1 1 A ARG 98.930 1 +ATOM 84 N NH2 . ARG 11 11 ? A -5.98553 -13.49141 -4.28614 1 1 A ARG 98.930 1 +ATOM 85 N N . ASP 12 12 ? A -6.26424 -9.32866 2.96494 1 1 A ASP 98.870 1 +ATOM 86 C CA . ASP 12 12 ? A -5.84066 -9.41077 4.36132 1 1 A ASP 98.870 1 +ATOM 87 C C . ASP 12 12 ? A -5.59458 -10.87403 4.75052 1 1 A ASP 98.870 1 +ATOM 88 O O . ASP 12 12 ? A -5.88390 -11.79731 3.95352 1 1 A ASP 98.870 1 +ATOM 89 C CB . ASP 12 12 ? A -6.82114 -8.68225 5.28506 1 1 A ASP 98.870 1 +ATOM 90 C CG . ASP 12 12 ? A -8.16000 -9.35824 5.43094 1 1 A ASP 98.870 1 +ATOM 91 O OD1 . ASP 12 12 ? A -8.29814 -10.53267 5.09403 1 1 A ASP 98.870 1 +ATOM 92 O OD2 . ASP 12 12 ? A -9.09349 -8.67069 5.91214 1 1 A ASP 98.870 1 +ATOM 93 N N . SER 13 13 ? A -5.08130 -11.09136 5.93389 1 1 A SER 97.630 1 +ATOM 94 C CA . SER 13 13 ? A -4.70876 -12.44350 6.35964 1 1 A SER 97.630 1 +ATOM 95 C C . SER 13 13 ? A -5.90013 -13.38761 6.51857 1 1 A SER 97.630 1 +ATOM 96 O O . SER 13 13 ? A -5.70718 -14.60061 6.61069 1 1 A SER 97.630 1 +ATOM 97 C CB . SER 13 13 ? A -3.87597 -12.39726 7.63710 1 1 A SER 97.630 1 +ATOM 98 O OG . SER 13 13 ? A -4.64306 -11.85822 8.70408 1 1 A SER 97.630 1 +ATOM 99 N N . GLN 14 14 ? A -7.11988 -12.81959 6.52249 1 1 A GLN 97.420 1 +ATOM 100 C CA . GLN 14 14 ? A -8.30445 -13.65996 6.47206 1 1 A GLN 97.420 1 +ATOM 101 C C . GLN 14 14 ? A -8.82971 -13.77264 5.04569 1 1 A GLN 97.420 1 +ATOM 102 O O . GLN 14 14 ? A -9.95026 -14.24629 4.82278 1 1 A GLN 97.420 1 +ATOM 103 C CB . GLN 14 14 ? A -9.38303 -13.13557 7.42503 1 1 A GLN 97.420 1 +ATOM 104 C CG . GLN 14 14 ? A -9.07117 -13.40733 8.89880 1 1 A GLN 97.420 1 +ATOM 105 C CD . GLN 14 14 ? A -8.73038 -14.85649 9.19270 1 1 A GLN 97.420 1 +ATOM 106 O OE1 . GLN 14 14 ? A -9.42453 -15.76011 8.73548 1 1 A GLN 97.420 1 +ATOM 107 N NE2 . GLN 14 14 ? A -7.66405 -15.06923 9.95587 1 1 A GLN 97.420 1 +ATOM 108 N N . GLN 15 15 ? A -8.02686 -13.33159 4.08401 1 1 A GLN 98.680 1 +ATOM 109 C CA . GLN 15 15 ? A -8.27262 -13.46458 2.65292 1 1 A GLN 98.680 1 +ATOM 110 C C . GLN 15 15 ? A -9.41765 -12.58191 2.14908 1 1 A GLN 98.680 1 +ATOM 111 O O . GLN 15 15 ? A -10.01478 -12.88005 1.11362 1 1 A GLN 98.680 1 +ATOM 112 C CB . GLN 15 15 ? A -8.49358 -14.92438 2.25658 1 1 A GLN 98.680 1 +ATOM 113 C CG . GLN 15 15 ? A -7.29925 -15.82169 2.59721 1 1 A GLN 98.680 1 +ATOM 114 C CD . GLN 15 15 ? A -6.30243 -15.95637 1.47424 1 1 A GLN 98.680 1 +ATOM 115 O OE1 . GLN 15 15 ? A -5.94104 -14.96548 0.84557 1 1 A GLN 98.680 1 +ATOM 116 N NE2 . GLN 15 15 ? A -5.89440 -17.18007 1.16014 1 1 A GLN 98.680 1 +ATOM 117 N N . LYS 16 16 ? A -9.73075 -11.48137 2.87220 1 1 A LYS 98.930 1 +ATOM 118 C CA . LYS 16 16 ? A -10.70171 -10.54338 2.34215 1 1 A LYS 98.930 1 +ATOM 119 C C . LYS 16 16 ? A -10.02355 -9.65605 1.31443 1 1 A LYS 98.930 1 +ATOM 120 O O . LYS 16 16 ? A -8.88099 -9.22016 1.50865 1 1 A LYS 98.930 1 +ATOM 121 C CB . LYS 16 16 ? A -11.30611 -9.67919 3.45727 1 1 A LYS 98.930 1 +ATOM 122 C CG . LYS 16 16 ? A -12.09833 -10.48622 4.47884 1 1 A LYS 98.930 1 +ATOM 123 C CD . LYS 16 16 ? A -13.06532 -9.58603 5.26642 1 1 A LYS 98.930 1 +ATOM 124 C CE . LYS 16 16 ? A -12.33635 -8.57119 6.14240 1 1 A LYS 98.930 1 +ATOM 125 N NZ . LYS 16 16 ? A -11.49432 -9.31271 7.15001 1 1 A LYS 98.930 1 +ATOM 126 N N . SER 17 17 ? A -10.71306 -9.39259 0.20750 1 1 A SER 98.940 1 +ATOM 127 C CA . SER 17 17 ? A -10.25796 -8.51264 -0.86026 1 1 A SER 98.940 1 +ATOM 128 C C . SER 17 17 ? A -10.57936 -7.06567 -0.53435 1 1 A SER 98.940 1 +ATOM 129 O O . SER 17 17 ? A -11.40308 -6.77908 0.34765 1 1 A SER 98.940 1 +ATOM 130 C CB . SER 17 17 ? A -10.89272 -8.91477 -2.18701 1 1 A SER 98.940 1 +ATOM 131 O OG . SER 17 17 ? A -10.51231 -10.23042 -2.54613 1 1 A SER 98.940 1 +ATOM 132 N N . LEU 18 18 ? A -9.91763 -6.15799 -1.23910 1 1 A LEU 98.900 1 +ATOM 133 C CA . LEU 18 18 ? A -10.16402 -4.74300 -1.06734 1 1 A LEU 98.900 1 +ATOM 134 C C . LEU 18 18 ? A -10.89780 -4.20236 -2.28371 1 1 A LEU 98.900 1 +ATOM 135 O O . LEU 18 18 ? A -10.50204 -4.50532 -3.42160 1 1 A LEU 98.900 1 +ATOM 136 C CB . LEU 18 18 ? A -8.85932 -3.98113 -0.84771 1 1 A LEU 98.900 1 +ATOM 137 C CG . LEU 18 18 ? A -7.93878 -4.54972 0.23318 1 1 A LEU 98.900 1 +ATOM 138 C CD1 . LEU 18 18 ? A -6.70924 -3.68120 0.40690 1 1 A LEU 98.900 1 +ATOM 139 C CD2 . LEU 18 18 ? A -8.66809 -4.67239 1.56368 1 1 A LEU 98.900 1 +ATOM 140 N N . VAL 19 19 ? A -11.96659 -3.44506 -2.08245 1 1 A VAL 98.430 1 +ATOM 141 C CA . VAL 19 19 ? A -12.76657 -2.88874 -3.16862 1 1 A VAL 98.430 1 +ATOM 142 C C . VAL 19 19 ? A -13.08723 -1.42122 -2.88770 1 1 A VAL 98.430 1 +ATOM 143 O O . VAL 19 19 ? A -13.10663 -0.98470 -1.72553 1 1 A VAL 98.430 1 +ATOM 144 C CB . VAL 19 19 ? A -14.07967 -3.67140 -3.39622 1 1 A VAL 98.430 1 +ATOM 145 C CG1 . VAL 19 19 ? A -13.81430 -5.13939 -3.67937 1 1 A VAL 98.430 1 +ATOM 146 C CG2 . VAL 19 19 ? A -15.03667 -3.53824 -2.21935 1 1 A VAL 98.430 1 +ATOM 147 N N . MET 20 20 ? A -13.34438 -0.63364 -3.95751 1 1 A MET 95.980 1 +ATOM 148 C CA . MET 20 20 ? A -13.82839 0.72644 -3.79892 1 1 A MET 95.980 1 +ATOM 149 C C . MET 20 20 ? A -15.25437 0.68679 -3.27457 1 1 A MET 95.980 1 +ATOM 150 O O . MET 20 20 ? A -16.06674 -0.11879 -3.74776 1 1 A MET 95.980 1 +ATOM 151 C CB . MET 20 20 ? A -13.79533 1.49435 -5.10725 1 1 A MET 95.980 1 +ATOM 152 C CG . MET 20 20 ? A -12.40475 1.67461 -5.67103 1 1 A MET 95.980 1 +ATOM 153 S SD . MET 20 20 ? A -11.37137 2.75090 -4.65817 1 1 A MET 95.980 1 +ATOM 154 C CE . MET 20 20 ? A -12.18413 4.30786 -4.89910 1 1 A MET 95.980 1 +ATOM 155 N N . SER 21 21 ? A -15.54439 1.55138 -2.32959 1 1 A SER 86.010 1 +ATOM 156 C CA . SER 21 21 ? A -16.88160 1.60322 -1.76890 1 1 A SER 86.010 1 +ATOM 157 C C . SER 21 21 ? A -17.44904 3.01218 -1.80124 1 1 A SER 86.010 1 +ATOM 158 O O . SER 21 21 ? A -18.43951 3.30622 -1.13846 1 1 A SER 86.010 1 +ATOM 159 C CB . SER 21 21 ? A -16.86415 1.08225 -0.32950 1 1 A SER 86.010 1 +ATOM 160 O OG . SER 21 21 ? A -16.10599 1.91485 0.51226 1 1 A SER 86.010 1 +ATOM 161 N N . GLY 22 22 ? A -16.87170 3.80900 -2.54701 1 1 A GLY 89.680 1 +ATOM 162 C CA . GLY 22 22 ? A -17.24713 5.19815 -2.70112 1 1 A GLY 89.680 1 +ATOM 163 C C . GLY 22 22 ? A -16.05577 5.95523 -3.27727 1 1 A GLY 89.680 1 +ATOM 164 O O . GLY 22 22 ? A -14.97683 5.36090 -3.45370 1 1 A GLY 89.680 1 +ATOM 165 N N . PRO 23 23 ? A -16.20492 7.21915 -3.57264 1 1 A PRO 85.970 1 +ATOM 166 C CA . PRO 23 23 ? A -15.11980 7.96482 -4.23297 1 1 A PRO 85.970 1 +ATOM 167 C C . PRO 23 23 ? A -13.77160 7.87824 -3.52429 1 1 A PRO 85.970 1 +ATOM 168 O O . PRO 23 23 ? A -12.74627 7.77333 -4.18737 1 1 A PRO 85.970 1 +ATOM 169 C CB . PRO 23 23 ? A -15.63405 9.40879 -4.22995 1 1 A PRO 85.970 1 +ATOM 170 C CG . PRO 23 23 ? A -17.11744 9.27292 -4.16063 1 1 A PRO 85.970 1 +ATOM 171 C CD . PRO 23 23 ? A -17.36283 8.06838 -3.30562 1 1 A PRO 85.970 1 +ATOM 172 N N . TYR 24 24 ? A -13.79422 7.88850 -2.23570 1 1 A TYR 91.890 1 +ATOM 173 C CA . TYR 24 24 ? A -12.55782 7.92358 -1.46280 1 1 A TYR 91.890 1 +ATOM 174 C C . TYR 24 24 ? A -12.55904 6.92387 -0.30443 1 1 A TYR 91.890 1 +ATOM 175 O O . TYR 24 24 ? A -11.96709 7.17605 0.73871 1 1 A TYR 91.890 1 +ATOM 176 C CB . TYR 24 24 ? A -12.32473 9.33232 -0.91971 1 1 A TYR 91.890 1 +ATOM 177 C CG . TYR 24 24 ? A -12.09905 10.36833 -1.98560 1 1 A TYR 91.890 1 +ATOM 178 C CD1 . TYR 24 24 ? A -10.85062 10.52151 -2.56501 1 1 A TYR 91.890 1 +ATOM 179 C CD2 . TYR 24 24 ? A -13.13723 11.16680 -2.42120 1 1 A TYR 91.890 1 +ATOM 180 C CE1 . TYR 24 24 ? A -10.64186 11.45851 -3.56824 1 1 A TYR 91.890 1 +ATOM 181 C CE2 . TYR 24 24 ? A -12.94003 12.11089 -3.41883 1 1 A TYR 91.890 1 +ATOM 182 C CZ . TYR 24 24 ? A -11.68074 12.25298 -3.99093 1 1 A TYR 91.890 1 +ATOM 183 O OH . TYR 24 24 ? A -11.47795 13.19339 -4.97257 1 1 A TYR 91.890 1 +ATOM 184 N N . GLU 25 25 ? A -13.20853 5.78479 -0.47427 1 1 A GLU 89.580 1 +ATOM 185 C CA . GLU 25 25 ? A -13.26699 4.80055 0.59305 1 1 A GLU 89.580 1 +ATOM 186 C C . GLU 25 25 ? A -13.02509 3.40661 0.03098 1 1 A GLU 89.580 1 +ATOM 187 O O . GLU 25 25 ? A -13.57522 3.04309 -0.99966 1 1 A GLU 89.580 1 +ATOM 188 C CB . GLU 25 25 ? A -14.62552 4.85485 1.29411 1 1 A GLU 89.580 1 +ATOM 189 C CG . GLU 25 25 ? A -14.69190 3.98665 2.56241 1 1 A GLU 89.580 1 +ATOM 190 C CD . GLU 25 25 ? A -16.00526 4.11262 3.28533 1 1 A GLU 89.580 1 +ATOM 191 O OE1 . GLU 25 25 ? A -17.03431 4.40515 2.65477 1 1 A GLU 89.580 1 +ATOM 192 O OE2 . GLU 25 25 ? A -15.98900 3.89871 4.48043 1 1 A GLU 89.580 1 +ATOM 193 N N . LEU 26 26 ? A -12.18647 2.64803 0.72243 1 1 A LEU 95.170 1 +ATOM 194 C CA . LEU 26 26 ? A -11.94931 1.24090 0.44546 1 1 A LEU 95.170 1 +ATOM 195 C C . LEU 26 26 ? A -12.62669 0.41398 1.52492 1 1 A LEU 95.170 1 +ATOM 196 O O . LEU 26 26 ? A -12.65350 0.82111 2.69275 1 1 A LEU 95.170 1 +ATOM 197 C CB . LEU 26 26 ? A -10.45818 0.91876 0.45251 1 1 A LEU 95.170 1 +ATOM 198 C CG . LEU 26 26 ? A -9.60064 1.49092 -0.64899 1 1 A LEU 95.170 1 +ATOM 199 C CD1 . LEU 26 26 ? A -8.15279 1.04839 -0.45222 1 1 A LEU 95.170 1 +ATOM 200 C CD2 . LEU 26 26 ? A -10.08811 1.06724 -2.01614 1 1 A LEU 95.170 1 +ATOM 201 N N . LYS 27 27 ? A -13.15169 -0.74707 1.15482 1 1 A LYS 98.110 1 +ATOM 202 C CA . LYS 27 27 ? A -13.68991 -1.68196 2.13369 1 1 A LYS 98.110 1 +ATOM 203 C C . LYS 27 27 ? A -13.13172 -3.06461 1.86329 1 1 A LYS 98.110 1 +ATOM 204 O O . LYS 27 27 ? A -12.61391 -3.32851 0.75899 1 1 A LYS 98.110 1 +ATOM 205 C CB . LYS 27 27 ? A -15.22587 -1.67550 2.11155 1 1 A LYS 98.110 1 +ATOM 206 C CG . LYS 27 27 ? A -15.83654 -2.14579 0.80141 1 1 A LYS 98.110 1 +ATOM 207 C CD . LYS 27 27 ? A -17.36752 -2.05143 0.84392 1 1 A LYS 98.110 1 +ATOM 208 C CE . LYS 27 27 ? A -18.00311 -2.61678 -0.38710 1 1 A LYS 98.110 1 +ATOM 209 N NZ . LYS 27 27 ? A -19.48620 -2.53148 -0.31113 1 1 A LYS 98.110 1 +ATOM 210 N N . ALA 28 28 ? A -13.21376 -3.92537 2.85887 1 1 A ALA 98.900 1 +ATOM 211 C CA . ALA 28 28 ? A -12.67930 -5.27314 2.74100 1 1 A ALA 98.900 1 +ATOM 212 C C . ALA 28 28 ? A -13.80090 -6.28883 2.87463 1 1 A ALA 98.900 1 +ATOM 213 O O . ALA 28 28 ? A -14.62839 -6.18564 3.79317 1 1 A ALA 98.900 1 +ATOM 214 C CB . ALA 28 28 ? A -11.61311 -5.51959 3.80872 1 1 A ALA 98.900 1 +ATOM 215 N N . LEU 29 29 ? A -13.81812 -7.22764 1.93827 1 1 A LEU 98.710 1 +ATOM 216 C CA . LEU 29 29 ? A -14.84149 -8.26109 1.99820 1 1 A LEU 98.710 1 +ATOM 217 C C . LEU 29 29 ? A -14.34681 -9.52759 1.32175 1 1 A LEU 98.710 1 +ATOM 218 O O . LEU 29 29 ? A -13.43855 -9.48249 0.48031 1 1 A LEU 98.710 1 +ATOM 219 C CB . LEU 29 29 ? A -16.15830 -7.76815 1.38043 1 1 A LEU 98.710 1 +ATOM 220 C CG . LEU 29 29 ? A -16.24171 -7.71127 -0.13633 1 1 A LEU 98.710 1 +ATOM 221 C CD1 . LEU 29 29 ? A -17.69689 -7.41672 -0.55632 1 1 A LEU 98.710 1 +ATOM 222 C CD2 . LEU 29 29 ? A -15.33212 -6.64841 -0.70403 1 1 A LEU 98.710 1 +ATOM 223 N N . HIS 30 30 ? A -14.97505 -10.63564 1.67225 1 1 A HIS 98.900 1 +ATOM 224 C CA . HIS 30 30 ? A -14.65584 -11.88647 0.99997 1 1 A HIS 98.900 1 +ATOM 225 C C . HIS 30 30 ? A -15.25797 -11.88418 -0.38219 1 1 A HIS 98.900 1 +ATOM 226 O O . HIS 30 30 ? A -16.42613 -11.56934 -0.56009 1 1 A HIS 98.900 1 +ATOM 227 C CB . HIS 30 30 ? A -15.17349 -13.07427 1.79927 1 1 A HIS 98.900 1 +ATOM 228 C CG . HIS 30 30 ? A -14.34292 -13.41824 2.98252 1 1 A HIS 98.900 1 +ATOM 229 N ND1 . HIS 30 30 ? A -14.63426 -12.95853 4.23749 1 1 A HIS 98.900 1 +ATOM 230 C CD2 . HIS 30 30 ? A -13.19488 -14.11986 3.09794 1 1 A HIS 98.900 1 +ATOM 231 C CE1 . HIS 30 30 ? A -13.73186 -13.38276 5.08132 1 1 A HIS 98.900 1 +ATOM 232 N NE2 . HIS 30 30 ? A -12.83407 -14.10262 4.40867 1 1 A HIS 98.900 1 +ATOM 233 N N . LEU 31 31 ? A -14.47355 -12.16270 -1.37030 1 1 A LEU 98.750 1 +ATOM 234 C CA . LEU 31 31 ? A -14.87142 -12.26267 -2.77282 1 1 A LEU 98.750 1 +ATOM 235 C C . LEU 31 31 ? A -14.45297 -13.60162 -3.33846 1 1 A LEU 98.750 1 +ATOM 236 O O . LEU 31 31 ? A -13.42143 -14.15655 -2.92800 1 1 A LEU 98.750 1 +ATOM 237 C CB . LEU 31 31 ? A -14.21415 -11.16127 -3.61160 1 1 A LEU 98.750 1 +ATOM 238 C CG . LEU 31 31 ? A -14.73027 -9.76059 -3.45971 1 1 A LEU 98.750 1 +ATOM 239 C CD1 . LEU 31 31 ? A -13.89519 -8.81040 -4.31704 1 1 A LEU 98.750 1 +ATOM 240 C CD2 . LEU 31 31 ? A -16.20855 -9.65917 -3.85292 1 1 A LEU 98.750 1 +ATOM 241 N N . GLN 32 32 ? A -15.16689 -14.07341 -4.26726 1 1 A GLN 97.700 1 +ATOM 242 C CA . GLN 32 32 ? A -14.81672 -15.27531 -5.02002 1 1 A GLN 97.700 1 +ATOM 243 C C . GLN 32 32 ? A -15.49002 -15.21833 -6.37926 1 1 A GLN 97.700 1 +ATOM 244 O O . GLN 32 32 ? A -16.57533 -14.61930 -6.52700 1 1 A GLN 97.700 1 +ATOM 245 C CB . GLN 32 32 ? A -15.22632 -16.52081 -4.24327 1 1 A GLN 97.700 1 +ATOM 246 C CG . GLN 32 32 ? A -14.48051 -17.77981 -4.68124 1 1 A GLN 97.700 1 +ATOM 247 C CD . GLN 32 32 ? A -14.77870 -18.96962 -3.78198 1 1 A GLN 97.700 1 +ATOM 248 O OE1 . GLN 32 32 ? A -15.86318 -19.57417 -3.89126 1 1 A GLN 97.700 1 +ATOM 249 N NE2 . GLN 32 32 ? A -13.90346 -19.23804 -2.87079 1 1 A GLN 97.700 1 +ATOM 250 N N . GLY 33 33 ? A -14.91044 -15.82438 -7.34515 1 1 A GLY 98.740 1 +ATOM 251 C CA . GLY 33 33 ? A -15.51004 -15.92505 -8.66191 1 1 A GLY 98.740 1 +ATOM 252 C C . GLY 33 33 ? A -15.54586 -14.61893 -9.41974 1 1 A GLY 98.740 1 +ATOM 253 O O . GLY 33 33 ? A -14.62446 -13.80044 -9.34443 1 1 A GLY 98.740 1 +ATOM 254 N N . GLN 34 34 ? A -16.61444 -14.40257 -10.11059 1 1 A GLN 98.680 1 +ATOM 255 C CA . GLN 34 34 ? A -16.81404 -13.24224 -10.97603 1 1 A GLN 98.680 1 +ATOM 256 C C . GLN 34 34 ? A -16.68466 -11.92346 -10.23438 1 1 A GLN 98.680 1 +ATOM 257 O O . GLN 34 34 ? A -16.21978 -10.93295 -10.79849 1 1 A GLN 98.680 1 +ATOM 258 C CB . GLN 34 34 ? A -18.17273 -13.29685 -11.64448 1 1 A GLN 98.680 1 +ATOM 259 C CG . GLN 34 34 ? A -18.36181 -14.38553 -12.67082 1 1 A GLN 98.680 1 +ATOM 260 C CD . GLN 34 34 ? A -17.70285 -14.03317 -14.00546 1 1 A GLN 98.680 1 +ATOM 261 O OE1 . GLN 34 34 ? A -17.16901 -14.86959 -14.67634 1 1 A GLN 98.680 1 +ATOM 262 N NE2 . GLN 34 34 ? A -17.69976 -12.76756 -14.36455 1 1 A GLN 98.680 1 +ATOM 263 N N . ASP 35 35 ? A -17.09451 -11.91741 -8.97346 1 1 A ASP 98.150 1 +ATOM 264 C CA . ASP 35 35 ? A -17.02931 -10.67553 -8.20942 1 1 A ASP 98.150 1 +ATOM 265 C C . ASP 35 35 ? A -15.61380 -10.24636 -7.90032 1 1 A ASP 98.150 1 +ATOM 266 O O . ASP 35 35 ? A -15.41132 -9.11824 -7.41430 1 1 A ASP 98.150 1 +ATOM 267 C CB . ASP 35 35 ? A -17.84621 -10.80628 -6.91662 1 1 A ASP 98.150 1 +ATOM 268 C CG . ASP 35 35 ? A -19.32493 -10.50989 -7.10317 1 1 A ASP 98.150 1 +ATOM 269 O OD1 . ASP 35 35 ? A -19.75282 -10.23367 -8.24196 1 1 A ASP 98.150 1 +ATOM 270 O OD2 . ASP 35 35 ? A -20.05522 -10.57720 -6.08842 1 1 A ASP 98.150 1 +ATOM 271 N N . MET 36 36 ? A -14.59372 -11.11294 -8.19991 1 1 A MET 98.320 1 +ATOM 272 C CA . MET 36 36 ? A -13.20771 -10.76612 -7.95600 1 1 A MET 98.320 1 +ATOM 273 C C . MET 36 36 ? A -12.73565 -9.60240 -8.81314 1 1 A MET 98.320 1 +ATOM 274 O O . MET 36 36 ? A -11.76146 -8.94063 -8.46490 1 1 A MET 98.320 1 +ATOM 275 C CB . MET 36 36 ? A -12.29215 -11.97949 -8.17555 1 1 A MET 98.320 1 +ATOM 276 C CG . MET 36 36 ? A -12.36666 -12.98940 -7.06411 1 1 A MET 98.320 1 +ATOM 277 S SD . MET 36 36 ? A -11.11897 -12.67756 -5.85085 1 1 A MET 98.320 1 +ATOM 278 C CE . MET 36 36 ? A -9.75232 -13.54854 -6.58901 1 1 A MET 98.320 1 +ATOM 279 N N . GLU 37 37 ? A -13.42920 -9.33144 -9.95890 1 1 A GLU 97.200 1 +ATOM 280 C CA . GLU 37 37 ? A -13.12199 -8.20465 -10.82338 1 1 A GLU 97.200 1 +ATOM 281 C C . GLU 37 37 ? A -13.27608 -6.87713 -10.09072 1 1 A GLU 97.200 1 +ATOM 282 O O . GLU 37 37 ? A -12.75444 -5.85952 -10.54036 1 1 A GLU 97.200 1 +ATOM 283 C CB . GLU 37 37 ? A -14.00646 -8.22061 -12.06840 1 1 A GLU 97.200 1 +ATOM 284 C CG . GLU 37 37 ? A -15.50847 -8.10059 -11.74002 1 1 A GLU 97.200 1 +ATOM 285 C CD . GLU 37 37 ? A -16.37934 -8.13796 -12.99683 1 1 A GLU 97.200 1 +ATOM 286 O OE1 . GLU 37 37 ? A -15.84732 -8.13543 -14.09025 1 1 A GLU 97.200 1 +ATOM 287 O OE2 . GLU 37 37 ? A -17.63562 -8.17342 -12.80498 1 1 A GLU 97.200 1 +ATOM 288 N N . GLN 38 38 ? A -14.00901 -6.88147 -8.97164 1 1 A GLN 96.980 1 +ATOM 289 C CA . GLN 38 38 ? A -14.25146 -5.68808 -8.18025 1 1 A GLN 96.980 1 +ATOM 290 C C . GLN 38 38 ? A -13.04423 -5.28422 -7.34435 1 1 A GLN 96.980 1 +ATOM 291 O O . GLN 38 38 ? A -13.00894 -4.15203 -6.86062 1 1 A GLN 96.980 1 +ATOM 292 C CB . GLN 38 38 ? A -15.43456 -5.90506 -7.23316 1 1 A GLN 96.980 1 +ATOM 293 C CG . GLN 38 38 ? A -16.73643 -6.21004 -7.91755 1 1 A GLN 96.980 1 +ATOM 294 C CD . GLN 38 38 ? A -17.83485 -6.53066 -6.91064 1 1 A GLN 96.980 1 +ATOM 295 O OE1 . GLN 38 38 ? A -17.94497 -5.88797 -5.87410 1 1 A GLN 96.980 1 +ATOM 296 N NE2 . GLN 38 38 ? A -18.63564 -7.55795 -7.22549 1 1 A GLN 96.980 1 +ATOM 297 N N . GLN 39 39 ? A -12.06035 -6.18623 -7.13187 1 1 A GLN 98.510 1 +ATOM 298 C CA . GLN 39 39 ? A -10.97190 -5.82316 -6.24262 1 1 A GLN 98.510 1 +ATOM 299 C C . GLN 39 39 ? A -10.14083 -4.69038 -6.82211 1 1 A GLN 98.510 1 +ATOM 300 O O . GLN 39 39 ? A -9.98592 -4.59075 -8.04590 1 1 A GLN 98.510 1 +ATOM 301 C CB . GLN 39 39 ? A -10.10939 -7.03644 -5.90885 1 1 A GLN 98.510 1 +ATOM 302 C CG . GLN 39 39 ? A -9.39976 -7.66751 -7.08343 1 1 A GLN 98.510 1 +ATOM 303 C CD . GLN 39 39 ? A -8.63277 -8.91868 -6.65147 1 1 A GLN 98.510 1 +ATOM 304 O OE1 . GLN 39 39 ? A -8.22632 -9.08055 -5.52383 1 1 A GLN 98.510 1 +ATOM 305 N NE2 . GLN 39 39 ? A -8.48261 -9.82358 -7.58988 1 1 A GLN 98.510 1 +ATOM 306 N N . VAL 40 40 ? A -9.64217 -3.83956 -5.97521 1 1 A VAL 98.630 1 +ATOM 307 C CA . VAL 40 40 ? A -8.79639 -2.75506 -6.44698 1 1 A VAL 98.630 1 +ATOM 308 C C . VAL 40 40 ? A -7.44561 -3.32271 -6.83959 1 1 A VAL 98.630 1 +ATOM 309 O O . VAL 40 40 ? A -6.90439 -4.22112 -6.18632 1 1 A VAL 98.630 1 +ATOM 310 C CB . VAL 40 40 ? A -8.63472 -1.62893 -5.40954 1 1 A VAL 98.630 1 +ATOM 311 C CG1 . VAL 40 40 ? A -9.98905 -1.01736 -5.04354 1 1 A VAL 98.630 1 +ATOM 312 C CG2 . VAL 40 40 ? A -7.91777 -2.10145 -4.15752 1 1 A VAL 98.630 1 +ATOM 313 N N . VAL 41 41 ? A -6.94235 -2.79912 -7.89997 1 1 A VAL 98.910 1 +ATOM 314 C CA . VAL 41 41 ? A -5.59742 -3.10326 -8.34140 1 1 A VAL 98.910 1 +ATOM 315 C C . VAL 41 41 ? A -4.73433 -1.89690 -8.00521 1 1 A VAL 98.910 1 +ATOM 316 O O . VAL 41 41 ? A -5.05462 -0.76886 -8.40021 1 1 A VAL 98.910 1 +ATOM 317 C CB . VAL 41 41 ? A -5.55475 -3.41514 -9.85285 1 1 A VAL 98.910 1 +ATOM 318 C CG1 . VAL 41 41 ? A -4.12977 -3.71311 -10.29412 1 1 A VAL 98.910 1 +ATOM 319 C CG2 . VAL 41 41 ? A -6.44448 -4.60126 -10.17656 1 1 A VAL 98.910 1 +ATOM 320 N N . PHE 42 42 ? A -3.68912 -2.13807 -7.24758 1 1 A PHE 98.990 1 +ATOM 321 C CA . PHE 42 42 ? A -2.76450 -1.08234 -6.88106 1 1 A PHE 98.990 1 +ATOM 322 C C . PHE 42 42 ? A -1.58864 -1.02697 -7.83188 1 1 A PHE 98.990 1 +ATOM 323 O O . PHE 42 42 ? A -1.19614 -2.05487 -8.38582 1 1 A PHE 98.990 1 +ATOM 324 C CB . PHE 42 42 ? A -2.22837 -1.32226 -5.45652 1 1 A PHE 98.990 1 +ATOM 325 C CG . PHE 42 42 ? A -3.26015 -1.21930 -4.38045 1 1 A PHE 98.990 1 +ATOM 326 C CD1 . PHE 42 42 ? A -3.57996 0.01340 -3.84628 1 1 A PHE 98.990 1 +ATOM 327 C CD2 . PHE 42 42 ? A -3.88389 -2.35192 -3.89163 1 1 A PHE 98.990 1 +ATOM 328 C CE1 . PHE 42 42 ? A -4.53501 0.12724 -2.84527 1 1 A PHE 98.990 1 +ATOM 329 C CE2 . PHE 42 42 ? A -4.84854 -2.24059 -2.88818 1 1 A PHE 98.990 1 +ATOM 330 C CZ . PHE 42 42 ? A -5.15987 -0.99833 -2.37284 1 1 A PHE 98.990 1 +ATOM 331 N N . SER 43 43 ? A -1.07015 0.14956 -8.02875 1 1 A SER 98.940 1 +ATOM 332 C CA . SER 43 43 ? A 0.25665 0.33499 -8.55977 1 1 A SER 98.940 1 +ATOM 333 C C . SER 43 43 ? A 1.15610 0.62816 -7.36170 1 1 A SER 98.940 1 +ATOM 334 O O . SER 43 43 ? A 1.02630 1.68177 -6.74308 1 1 A SER 98.940 1 +ATOM 335 C CB . SER 43 43 ? A 0.30223 1.47626 -9.57199 1 1 A SER 98.940 1 +ATOM 336 O OG . SER 43 43 ? A 1.61210 1.62784 -10.05598 1 1 A SER 98.940 1 +ATOM 337 N N . MET 44 44 ? A 2.01450 -0.32887 -7.00770 1 1 A MET 98.990 1 +ATOM 338 C CA . MET 44 44 ? A 2.91953 -0.15235 -5.88659 1 1 A MET 98.990 1 +ATOM 339 C C . MET 44 44 ? A 4.23552 0.41335 -6.40458 1 1 A MET 98.990 1 +ATOM 340 O O . MET 44 44 ? A 4.91369 -0.25789 -7.18882 1 1 A MET 98.990 1 +ATOM 341 C CB . MET 44 44 ? A 3.16151 -1.48850 -5.17684 1 1 A MET 98.990 1 +ATOM 342 C CG . MET 44 44 ? A 4.08255 -1.38756 -3.97445 1 1 A MET 98.990 1 +ATOM 343 S SD . MET 44 44 ? A 4.42699 -2.97748 -3.19466 1 1 A MET 98.990 1 +ATOM 344 C CE . MET 44 44 ? A 2.83757 -3.48497 -2.67515 1 1 A MET 98.990 1 +ATOM 345 N N . SER 45 45 ? A 4.53099 1.63096 -6.00723 1 1 A SER 98.970 1 +ATOM 346 C CA . SER 45 45 ? A 5.76498 2.28231 -6.43693 1 1 A SER 98.970 1 +ATOM 347 C C . SER 45 45 ? A 6.81908 2.12195 -5.34940 1 1 A SER 98.970 1 +ATOM 348 O O . SER 45 45 ? A 6.50232 2.22851 -4.15569 1 1 A SER 98.970 1 +ATOM 349 C CB . SER 45 45 ? A 5.52556 3.76751 -6.69546 1 1 A SER 98.970 1 +ATOM 350 O OG . SER 45 45 ? A 4.64518 3.94531 -7.77335 1 1 A SER 98.970 1 +ATOM 351 N N . PHE 46 46 ? A 8.03547 1.88833 -5.76226 1 1 A PHE 98.960 1 +ATOM 352 C CA . PHE 46 46 ? A 9.14473 1.73656 -4.85103 1 1 A PHE 98.960 1 +ATOM 353 C C . PHE 46 46 ? A 9.83662 3.08632 -4.71014 1 1 A PHE 98.960 1 +ATOM 354 O O . PHE 46 46 ? A 10.46552 3.55317 -5.64160 1 1 A PHE 98.960 1 +ATOM 355 C CB . PHE 46 46 ? A 10.06210 0.61992 -5.32360 1 1 A PHE 98.960 1 +ATOM 356 C CG . PHE 46 46 ? A 9.34948 -0.70031 -5.30734 1 1 A PHE 98.960 1 +ATOM 357 C CD1 . PHE 46 46 ? A 8.54505 -1.09743 -6.36416 1 1 A PHE 98.960 1 +ATOM 358 C CD2 . PHE 46 46 ? A 9.41254 -1.52617 -4.19525 1 1 A PHE 98.960 1 +ATOM 359 C CE1 . PHE 46 46 ? A 7.82845 -2.28344 -6.32214 1 1 A PHE 98.960 1 +ATOM 360 C CE2 . PHE 46 46 ? A 8.69724 -2.71639 -4.15330 1 1 A PHE 98.960 1 +ATOM 361 C CZ . PHE 46 46 ? A 7.91554 -3.08262 -5.21577 1 1 A PHE 98.960 1 +ATOM 362 N N . VAL 47 47 ? A 9.69288 3.67777 -3.53758 1 1 A VAL 98.990 1 +ATOM 363 C CA . VAL 47 47 ? A 10.00389 5.07824 -3.30857 1 1 A VAL 98.990 1 +ATOM 364 C C . VAL 47 47 ? A 11.17715 5.25399 -2.35381 1 1 A VAL 98.990 1 +ATOM 365 O O . VAL 47 47 ? A 11.68340 4.27967 -1.78532 1 1 A VAL 98.990 1 +ATOM 366 C CB . VAL 47 47 ? A 8.77007 5.82758 -2.76306 1 1 A VAL 98.990 1 +ATOM 367 C CG1 . VAL 47 47 ? A 7.59143 5.70807 -3.68895 1 1 A VAL 98.990 1 +ATOM 368 C CG2 . VAL 47 47 ? A 8.36842 5.30299 -1.38129 1 1 A VAL 98.990 1 +ATOM 369 N N . GLN 48 48 ? A 11.59661 6.50769 -2.20213 1 1 A GLN 98.720 1 +ATOM 370 C CA . GLN 48 48 ? A 12.69796 6.88336 -1.33202 1 1 A GLN 98.720 1 +ATOM 371 C C . GLN 48 48 ? A 12.27652 6.73246 0.12755 1 1 A GLN 98.720 1 +ATOM 372 O O . GLN 48 48 ? A 11.16409 7.09826 0.50110 1 1 A GLN 98.720 1 +ATOM 373 C CB . GLN 48 48 ? A 13.10717 8.31929 -1.62724 1 1 A GLN 98.720 1 +ATOM 374 C CG . GLN 48 48 ? A 14.17971 8.90460 -0.73221 1 1 A GLN 98.720 1 +ATOM 375 C CD . GLN 48 48 ? A 14.48077 10.34815 -1.04818 1 1 A GLN 98.720 1 +ATOM 376 O OE1 . GLN 48 48 ? A 14.61609 10.68915 -2.22570 1 1 A GLN 98.720 1 +ATOM 377 N NE2 . GLN 48 48 ? A 14.61100 11.19313 -0.03655 1 1 A GLN 98.720 1 +ATOM 378 N N . GLY 49 49 ? A 13.16281 6.21727 0.94752 1 1 A GLY 98.810 1 +ATOM 379 C CA . GLY 49 49 ? A 12.94492 6.09417 2.37460 1 1 A GLY 98.810 1 +ATOM 380 C C . GLY 49 49 ? A 13.87034 5.06605 2.98778 1 1 A GLY 98.810 1 +ATOM 381 O O . GLY 49 49 ? A 14.65007 4.41300 2.27993 1 1 A GLY 98.810 1 +ATOM 382 N N . GLU 50 50 ? A 13.80948 4.87548 4.30735 1 1 A GLU 97.370 1 +ATOM 383 C CA . GLU 50 50 ? A 14.63373 3.91466 5.01869 1 1 A GLU 97.370 1 +ATOM 384 C C . GLU 50 50 ? A 14.27046 2.50108 4.57341 1 1 A GLU 97.370 1 +ATOM 385 O O . GLU 50 50 ? A 13.08971 2.16159 4.47295 1 1 A GLU 97.370 1 +ATOM 386 C CB . GLU 50 50 ? A 14.43674 4.07760 6.52982 1 1 A GLU 97.370 1 +ATOM 387 C CG . GLU 50 50 ? A 15.08139 3.01967 7.41256 1 1 A GLU 97.370 1 +ATOM 388 C CD . GLU 50 50 ? A 16.57840 2.92739 7.28385 1 1 A GLU 97.370 1 +ATOM 389 O OE1 . GLU 50 50 ? A 17.12404 1.82100 7.56305 1 1 A GLU 97.370 1 +ATOM 390 O OE2 . GLU 50 50 ? A 17.20181 3.93940 6.91716 1 1 A GLU 97.370 1 +ATOM 391 N N . GLU 51 51 ? A 15.25211 1.67100 4.29747 1 1 A GLU 98.230 1 +ATOM 392 C CA . GLU 51 51 ? A 15.05115 0.37036 3.68153 1 1 A GLU 98.230 1 +ATOM 393 C C . GLU 51 51 ? A 15.95760 -0.68481 4.29324 1 1 A GLU 98.230 1 +ATOM 394 O O . GLU 51 51 ? A 17.06469 -0.38039 4.71263 1 1 A GLU 98.230 1 +ATOM 395 C CB . GLU 51 51 ? A 15.32031 0.51060 2.18166 1 1 A GLU 98.230 1 +ATOM 396 C CG . GLU 51 51 ? A 15.06118 -0.74473 1.37448 1 1 A GLU 98.230 1 +ATOM 397 C CD . GLU 51 51 ? A 15.07224 -0.46626 -0.13273 1 1 A GLU 98.230 1 +ATOM 398 O OE1 . GLU 51 51 ? A 15.05571 0.70699 -0.53912 1 1 A GLU 98.230 1 +ATOM 399 O OE2 . GLU 51 51 ? A 15.13196 -1.44461 -0.91052 1 1 A GLU 98.230 1 +ATOM 400 N N . SER 52 52 ? A 15.53378 -1.94866 4.37233 1 1 A SER 97.900 1 +ATOM 401 C CA . SER 52 52 ? A 16.29468 -3.12115 4.79153 1 1 A SER 97.900 1 +ATOM 402 C C . SER 52 52 ? A 15.78488 -4.32852 4.02156 1 1 A SER 97.900 1 +ATOM 403 O O . SER 52 52 ? A 14.86987 -4.19338 3.19853 1 1 A SER 97.900 1 +ATOM 404 C CB . SER 52 52 ? A 16.17432 -3.33874 6.29926 1 1 A SER 97.900 1 +ATOM 405 O OG . SER 52 52 ? A 14.89406 -3.82067 6.63976 1 1 A SER 97.900 1 +ATOM 406 N N . ASN 53 53 ? A 16.31945 -5.52097 4.32364 1 1 A ASN 98.020 1 +ATOM 407 C CA . ASN 53 53 ? A 15.87315 -6.73295 3.63708 1 1 A ASN 98.020 1 +ATOM 408 C C . ASN 53 53 ? A 14.37052 -6.96554 3.75146 1 1 A ASN 98.020 1 +ATOM 409 O O . ASN 53 53 ? A 13.74273 -7.40307 2.79595 1 1 A ASN 98.020 1 +ATOM 410 C CB . ASN 53 53 ? A 16.61830 -7.94909 4.15873 1 1 A ASN 98.020 1 +ATOM 411 C CG . ASN 53 53 ? A 18.02856 -8.07120 3.60741 1 1 A ASN 98.020 1 +ATOM 412 O OD1 . ASN 53 53 ? A 18.34370 -7.47358 2.58563 1 1 A ASN 98.020 1 +ATOM 413 N ND2 . ASN 53 53 ? A 18.86535 -8.81541 4.28446 1 1 A ASN 98.020 1 +ATOM 414 N N . ASP 54 54 ? A 13.79775 -6.66286 4.90036 1 1 A ASP 97.730 1 +ATOM 415 C CA . ASP 54 54 ? A 12.40147 -6.96826 5.15742 1 1 A ASP 97.730 1 +ATOM 416 C C . ASP 54 54 ? A 11.52905 -5.73362 5.28413 1 1 A ASP 97.730 1 +ATOM 417 O O . ASP 54 54 ? A 10.32978 -5.86669 5.63217 1 1 A ASP 97.730 1 +ATOM 418 C CB . ASP 54 54 ? A 12.27011 -7.83047 6.42433 1 1 A ASP 97.730 1 +ATOM 419 C CG . ASP 54 54 ? A 13.15423 -9.06991 6.36384 1 1 A ASP 97.730 1 +ATOM 420 O OD1 . ASP 54 54 ? A 13.22737 -9.68991 5.29480 1 1 A ASP 97.730 1 +ATOM 421 O OD2 . ASP 54 54 ? A 13.78094 -9.39543 7.40193 1 1 A ASP 97.730 1 +ATOM 422 N N . LYS 55 55 ? A 12.05479 -4.53906 4.99439 1 1 A LYS 97.660 1 +ATOM 423 C CA . LYS 55 55 ? A 11.29593 -3.30353 5.07596 1 1 A LYS 97.660 1 +ATOM 424 C C . LYS 55 55 ? A 11.58400 -2.45581 3.85566 1 1 A LYS 97.660 1 +ATOM 425 O O . LYS 55 55 ? A 12.71386 -2.02242 3.66258 1 1 A LYS 97.660 1 +ATOM 426 C CB . LYS 55 55 ? A 11.67050 -2.53979 6.35936 1 1 A LYS 97.660 1 +ATOM 427 C CG . LYS 55 55 ? A 10.93118 -1.22036 6.55576 1 1 A LYS 97.660 1 +ATOM 428 C CD . LYS 55 55 ? A 11.14893 -0.68530 7.97389 1 1 A LYS 97.660 1 +ATOM 429 C CE . LYS 55 55 ? A 12.48133 0.00410 8.08728 1 1 A LYS 97.660 1 +ATOM 430 N NZ . LYS 55 55 ? A 12.55127 1.21501 7.22647 1 1 A LYS 97.660 1 +ATOM 431 N N . ILE 56 56 ? A 10.58915 -2.23646 3.05161 1 1 A ILE 98.810 1 +ATOM 432 C CA . ILE 56 56 ? A 10.71137 -1.54744 1.77664 1 1 A ILE 98.810 1 +ATOM 433 C C . ILE 56 56 ? A 9.72929 -0.37223 1.74314 1 1 A ILE 98.810 1 +ATOM 434 O O . ILE 56 56 ? A 8.51636 -0.58855 1.87940 1 1 A ILE 98.810 1 +ATOM 435 C CB . ILE 56 56 ? A 10.39390 -2.48576 0.59910 1 1 A ILE 98.810 1 +ATOM 436 C CG1 . ILE 56 56 ? A 11.21255 -3.76299 0.66053 1 1 A ILE 98.810 1 +ATOM 437 C CG2 . ILE 56 56 ? A 10.55468 -1.76200 -0.72467 1 1 A ILE 98.810 1 +ATOM 438 C CD1 . ILE 56 56 ? A 12.67932 -3.56678 0.53367 1 1 A ILE 98.810 1 +ATOM 439 N N . PRO 57 57 ? A 10.19741 0.85947 1.52866 1 1 A PRO 98.980 1 +ATOM 440 C CA . PRO 57 57 ? A 9.26965 1.97868 1.42714 1 1 A PRO 98.980 1 +ATOM 441 C C . PRO 57 57 ? A 8.53995 1.97331 0.09232 1 1 A PRO 98.980 1 +ATOM 442 O O . PRO 57 57 ? A 9.18235 1.86580 -0.96140 1 1 A PRO 98.980 1 +ATOM 443 C CB . PRO 57 57 ? A 10.16471 3.20833 1.57256 1 1 A PRO 98.980 1 +ATOM 444 C CG . PRO 57 57 ? A 11.49935 2.74165 1.10081 1 1 A PRO 98.980 1 +ATOM 445 C CD . PRO 57 57 ? A 11.58747 1.27754 1.47298 1 1 A PRO 98.980 1 +ATOM 446 N N . VAL 58 58 ? A 7.21567 2.07323 0.13684 1 1 A VAL 99.000 1 +ATOM 447 C CA . VAL 58 58 ? A 6.40393 2.05158 -1.07077 1 1 A VAL 99.000 1 +ATOM 448 C C . VAL 58 58 ? A 5.30101 3.09688 -0.99141 1 1 A VAL 99.000 1 +ATOM 449 O O . VAL 58 58 ? A 4.96146 3.58358 0.09536 1 1 A VAL 99.000 1 +ATOM 450 C CB . VAL 58 58 ? A 5.76355 0.67166 -1.32623 1 1 A VAL 99.000 1 +ATOM 451 C CG1 . VAL 58 58 ? A 6.80778 -0.40762 -1.46049 1 1 A VAL 99.000 1 +ATOM 452 C CG2 . VAL 58 58 ? A 4.77433 0.29578 -0.21123 1 1 A VAL 99.000 1 +ATOM 453 N N . ALA 59 59 ? A 4.74130 3.42608 -2.12278 1 1 A ALA 98.990 1 +ATOM 454 C CA . ALA 59 59 ? A 3.51582 4.18142 -2.23012 1 1 A ALA 98.990 1 +ATOM 455 C C . ALA 59 59 ? A 2.47256 3.29114 -2.89125 1 1 A ALA 98.990 1 +ATOM 456 O O . ALA 59 59 ? A 2.82368 2.47763 -3.75204 1 1 A ALA 98.990 1 +ATOM 457 C CB . ALA 59 59 ? A 3.71583 5.46022 -3.03176 1 1 A ALA 98.990 1 +ATOM 458 N N . LEU 60 60 ? A 1.23571 3.42933 -2.49068 1 1 A LEU 98.990 1 +ATOM 459 C CA . LEU 60 60 ? A 0.15912 2.62327 -3.03215 1 1 A LEU 98.990 1 +ATOM 460 C C . LEU 60 60 ? A -0.84081 3.50797 -3.74623 1 1 A LEU 98.990 1 +ATOM 461 O O . LEU 60 60 ? A -1.68917 4.14462 -3.11361 1 1 A LEU 98.990 1 +ATOM 462 C CB . LEU 60 60 ? A -0.53318 1.81839 -1.91939 1 1 A LEU 98.990 1 +ATOM 463 C CG . LEU 60 60 ? A 0.34515 0.80330 -1.21177 1 1 A LEU 98.990 1 +ATOM 464 C CD1 . LEU 60 60 ? A -0.36216 0.26566 0.02454 1 1 A LEU 98.990 1 +ATOM 465 C CD2 . LEU 60 60 ? A 0.71386 -0.33432 -2.14968 1 1 A LEU 98.990 1 +ATOM 466 N N . GLY 61 61 ? A -0.72225 3.56140 -5.06823 1 1 A GLY 98.960 1 +ATOM 467 C CA . GLY 61 61 ? A -1.67199 4.27316 -5.88501 1 1 A GLY 98.960 1 +ATOM 468 C C . GLY 61 61 ? A -2.66595 3.29588 -6.47474 1 1 A GLY 98.960 1 +ATOM 469 O O . GLY 61 61 ? A -2.36765 2.10849 -6.62946 1 1 A GLY 98.960 1 +ATOM 470 N N . LEU 62 62 ? A -3.83300 3.79987 -6.83044 1 1 A LEU 98.480 1 +ATOM 471 C CA . LEU 62 62 ? A -4.79281 2.95188 -7.51978 1 1 A LEU 98.480 1 +ATOM 472 C C . LEU 62 62 ? A -4.40888 2.92007 -8.99586 1 1 A LEU 98.480 1 +ATOM 473 O O . LEU 62 62 ? A -4.13708 3.96736 -9.58380 1 1 A LEU 98.480 1 +ATOM 474 C CB . LEU 62 62 ? A -6.21078 3.46766 -7.33642 1 1 A LEU 98.480 1 +ATOM 475 C CG . LEU 62 62 ? A -6.93495 3.04464 -6.06484 1 1 A LEU 98.480 1 +ATOM 476 C CD1 . LEU 62 62 ? A -6.08824 3.24982 -4.81695 1 1 A LEU 98.480 1 +ATOM 477 C CD2 . LEU 62 62 ? A -8.24530 3.78501 -5.93996 1 1 A LEU 98.480 1 +ATOM 478 N N . LYS 63 63 ? A -4.37526 1.75415 -9.60037 1 1 A LYS 98.610 1 +ATOM 479 C CA . LYS 63 63 ? A -3.92501 1.58754 -10.96622 1 1 A LYS 98.610 1 +ATOM 480 C C . LYS 63 63 ? A -4.66356 2.54110 -11.89434 1 1 A LYS 98.610 1 +ATOM 481 O O . LYS 63 63 ? A -5.89663 2.58373 -11.90386 1 1 A LYS 98.610 1 +ATOM 482 C CB . LYS 63 63 ? A -4.13866 0.14857 -11.40660 1 1 A LYS 98.610 1 +ATOM 483 C CG . LYS 63 63 ? A -3.74838 -0.12283 -12.86031 1 1 A LYS 98.610 1 +ATOM 484 C CD . LYS 63 63 ? A -4.11302 -1.54127 -13.28706 1 1 A LYS 98.610 1 +ATOM 485 C CE . LYS 63 63 ? A -3.92531 -1.77844 -14.76051 1 1 A LYS 98.610 1 +ATOM 486 N NZ . LYS 63 63 ? A -2.49928 -1.61052 -15.16834 1 1 A LYS 98.610 1 +ATOM 487 N N . GLU 64 64 ? A -3.91938 3.29257 -12.66552 1 1 A GLU 95.440 1 +ATOM 488 C CA . GLU 64 64 ? A -4.39925 4.23400 -13.66570 1 1 A GLU 95.440 1 +ATOM 489 C C . GLU 64 64 ? A -5.43767 5.22508 -13.13341 1 1 A GLU 95.440 1 +ATOM 490 O O . GLU 64 64 ? A -6.39403 5.58455 -13.79844 1 1 A GLU 95.440 1 +ATOM 491 C CB . GLU 64 64 ? A -4.87937 3.49772 -14.91271 1 1 A GLU 95.440 1 +ATOM 492 C CG . GLU 64 64 ? A -3.72116 2.72959 -15.57057 1 1 A GLU 95.440 1 +ATOM 493 C CD . GLU 64 64 ? A -4.12068 1.78392 -16.66812 1 1 A GLU 95.440 1 +ATOM 494 O OE1 . GLU 64 64 ? A -5.30663 1.37863 -16.75435 1 1 A GLU 95.440 1 +ATOM 495 O OE2 . GLU 64 64 ? A -3.24660 1.40527 -17.46250 1 1 A GLU 95.440 1 +ATOM 496 N N . LYS 65 65 ? A -5.21669 5.64850 -11.90492 1 1 A LYS 97.220 1 +ATOM 497 C CA . LYS 65 65 ? A -5.98416 6.69888 -11.26819 1 1 A LYS 97.220 1 +ATOM 498 C C . LYS 65 65 ? A -5.01570 7.62084 -10.53833 1 1 A LYS 97.220 1 +ATOM 499 O O . LYS 65 65 ? A -3.94811 7.18176 -10.10230 1 1 A LYS 97.220 1 +ATOM 500 C CB . LYS 65 65 ? A -6.99283 6.11645 -10.28194 1 1 A LYS 97.220 1 +ATOM 501 C CG . LYS 65 65 ? A -8.14104 5.39574 -10.94866 1 1 A LYS 97.220 1 +ATOM 502 C CD . LYS 65 65 ? A -9.15507 4.86219 -9.94826 1 1 A LYS 97.220 1 +ATOM 503 C CE . LYS 65 65 ? A -10.35246 4.29915 -10.66459 1 1 A LYS 97.220 1 +ATOM 504 N NZ . LYS 65 65 ? A -11.07128 5.31236 -11.42546 1 1 A LYS 97.220 1 +ATOM 505 N N . ASN 66 66 ? A -5.38579 8.85985 -10.41464 1 1 A ASN 97.530 1 +ATOM 506 C CA . ASN 66 66 ? A -4.53761 9.77901 -9.67973 1 1 A ASN 97.530 1 +ATOM 507 C C . ASN 66 66 ? A -4.90535 9.80422 -8.19717 1 1 A ASN 97.530 1 +ATOM 508 O O . ASN 66 66 ? A -5.02813 10.87251 -7.59844 1 1 A ASN 97.530 1 +ATOM 509 C CB . ASN 66 66 ? A -4.58594 11.16234 -10.31281 1 1 A ASN 97.530 1 +ATOM 510 C CG . ASN 66 66 ? A -5.95720 11.78571 -10.29777 1 1 A ASN 97.530 1 +ATOM 511 O OD1 . ASN 66 66 ? A -6.95320 11.08324 -10.41374 1 1 A ASN 97.530 1 +ATOM 512 N ND2 . ASN 66 66 ? A -6.00251 13.08099 -10.19783 1 1 A ASN 97.530 1 +ATOM 513 N N . LEU 67 67 ? A -5.07918 8.64671 -7.63454 1 1 A LEU 98.330 1 +ATOM 514 C CA . LEU 67 67 ? A -5.43203 8.46194 -6.23898 1 1 A LEU 98.330 1 +ATOM 515 C C . LEU 67 67 ? A -4.38796 7.60047 -5.54664 1 1 A LEU 98.330 1 +ATOM 516 O O . LEU 67 67 ? A -3.97336 6.57835 -6.08871 1 1 A LEU 98.330 1 +ATOM 517 C CB . LEU 67 67 ? A -6.79442 7.77034 -6.10138 1 1 A LEU 98.330 1 +ATOM 518 C CG . LEU 67 67 ? A -8.01593 8.58838 -6.42756 1 1 A LEU 98.330 1 +ATOM 519 C CD1 . LEU 67 67 ? A -9.23833 7.68302 -6.49692 1 1 A LEU 98.330 1 +ATOM 520 C CD2 . LEU 67 67 ? A -8.21495 9.68771 -5.40044 1 1 A LEU 98.330 1 +ATOM 521 N N . TYR 68 68 ? A -3.97118 8.02731 -4.34525 1 1 A TYR 98.940 1 +ATOM 522 C CA . TYR 68 68 ? A -3.01986 7.29895 -3.52813 1 1 A TYR 98.940 1 +ATOM 523 C C . TYR 68 68 ? A -3.53426 7.15836 -2.10952 1 1 A TYR 98.940 1 +ATOM 524 O O . TYR 68 68 ? A -4.21699 8.05296 -1.60397 1 1 A TYR 98.940 1 +ATOM 525 C CB . TYR 68 68 ? A -1.66778 8.01531 -3.50938 1 1 A TYR 98.940 1 +ATOM 526 C CG . TYR 68 68 ? A -0.89654 7.89325 -4.79204 1 1 A TYR 98.940 1 +ATOM 527 C CD1 . TYR 68 68 ? A -1.20828 8.69953 -5.86532 1 1 A TYR 98.940 1 +ATOM 528 C CD2 . TYR 68 68 ? A 0.10529 6.95279 -4.92197 1 1 A TYR 98.940 1 +ATOM 529 C CE1 . TYR 68 68 ? A -0.52052 8.57597 -7.05871 1 1 A TYR 98.940 1 +ATOM 530 C CE2 . TYR 68 68 ? A 0.80020 6.82275 -6.11070 1 1 A TYR 98.940 1 +ATOM 531 C CZ . TYR 68 68 ? A 0.48395 7.64501 -7.18346 1 1 A TYR 98.940 1 +ATOM 532 O OH . TYR 68 68 ? A 1.17261 7.52045 -8.36311 1 1 A TYR 98.940 1 +ATOM 533 N N . LEU 69 69 ? A -3.18832 6.03983 -1.48090 1 1 A LEU 98.910 1 +ATOM 534 C CA . LEU 69 69 ? A -3.43154 5.92447 -0.06268 1 1 A LEU 98.910 1 +ATOM 535 C C . LEU 69 69 ? A -2.50517 6.90206 0.64851 1 1 A LEU 98.910 1 +ATOM 536 O O . LEU 69 69 ? A -1.32251 7.00856 0.29938 1 1 A LEU 98.910 1 +ATOM 537 C CB . LEU 69 69 ? A -3.19007 4.50060 0.43575 1 1 A LEU 98.910 1 +ATOM 538 C CG . LEU 69 69 ? A -4.22601 3.47746 0.00938 1 1 A LEU 98.910 1 +ATOM 539 C CD1 . LEU 69 69 ? A -3.80942 2.08707 0.46265 1 1 A LEU 98.910 1 +ATOM 540 C CD2 . LEU 69 69 ? A -5.58967 3.80967 0.56342 1 1 A LEU 98.910 1 +ATOM 541 N N . SER 70 70 ? A -3.05847 7.61183 1.61092 1 1 A SER 97.980 1 +ATOM 542 C CA . SER 70 70 ? A -2.34753 8.66773 2.31295 1 1 A SER 97.980 1 +ATOM 543 C C . SER 70 70 ? A -2.66185 8.60607 3.79930 1 1 A SER 97.980 1 +ATOM 544 O O . SER 70 70 ? A -3.77781 8.23106 4.18180 1 1 A SER 97.980 1 +ATOM 545 C CB . SER 70 70 ? A -2.79051 10.01535 1.73130 1 1 A SER 97.980 1 +ATOM 546 O OG . SER 70 70 ? A -2.30609 11.10743 2.48126 1 1 A SER 97.980 1 +ATOM 547 N N . CYS 71 71 ? A -1.73317 9.01167 4.64647 1 1 A CYS 98.970 1 +ATOM 548 C CA . CYS 71 71 ? A -1.90861 9.04610 6.08624 1 1 A CYS 98.970 1 +ATOM 549 C C . CYS 71 71 ? A -1.82491 10.48426 6.55899 1 1 A CYS 98.970 1 +ATOM 550 O O . CYS 71 71 ? A -0.81139 11.15484 6.32542 1 1 A CYS 98.970 1 +ATOM 551 C CB . CYS 71 71 ? A -0.84808 8.20086 6.78159 1 1 A CYS 98.970 1 +ATOM 552 S SG . CYS 71 71 ? A -0.84009 6.47822 6.23384 1 1 A CYS 98.970 1 +ATOM 553 N N . VAL 72 72 ? A -2.88111 10.95530 7.20784 1 1 A VAL 98.750 1 +ATOM 554 C CA . VAL 72 72 ? A -2.96458 12.32457 7.69261 1 1 A VAL 98.750 1 +ATOM 555 C C . VAL 72 72 ? A -3.58895 12.33707 9.08470 1 1 A VAL 98.750 1 +ATOM 556 O O . VAL 72 72 ? A -4.15433 11.32502 9.53050 1 1 A VAL 98.750 1 +ATOM 557 C CB . VAL 72 72 ? A -3.78595 13.22655 6.74283 1 1 A VAL 98.750 1 +ATOM 558 C CG1 . VAL 72 72 ? A -3.15719 13.28718 5.37131 1 1 A VAL 98.750 1 +ATOM 559 C CG2 . VAL 72 72 ? A -5.23391 12.74383 6.65152 1 1 A VAL 98.750 1 +ATOM 560 N N . LEU 73 73 ? A -3.49437 13.49182 9.74598 1 1 A LEU 98.880 1 +ATOM 561 C CA . LEU 73 73 ? A -4.24650 13.67855 10.96920 1 1 A LEU 98.880 1 +ATOM 562 C C . LEU 73 73 ? A -5.63640 14.18436 10.62565 1 1 A LEU 98.880 1 +ATOM 563 O O . LEU 73 73 ? A -5.77001 15.12948 9.85802 1 1 A LEU 98.880 1 +ATOM 564 C CB . LEU 73 73 ? A -3.55836 14.66966 11.89907 1 1 A LEU 98.880 1 +ATOM 565 C CG . LEU 73 73 ? A -2.26478 14.20695 12.54431 1 1 A LEU 98.880 1 +ATOM 566 C CD1 . LEU 73 73 ? A -1.65116 15.31377 13.36146 1 1 A LEU 98.880 1 +ATOM 567 C CD2 . LEU 73 73 ? A -2.51313 12.99296 13.41890 1 1 A LEU 98.880 1 +ATOM 568 N N . LYS 74 74 ? A -6.63647 13.53452 11.13673 1 1 A LYS 97.260 1 +ATOM 569 C CA . LYS 74 74 ? A -7.99836 13.98185 10.97055 1 1 A LYS 97.260 1 +ATOM 570 C C . LYS 74 74 ? A -8.68792 13.92732 12.32305 1 1 A LYS 97.260 1 +ATOM 571 O O . LYS 74 74 ? A -8.72511 12.86930 12.96538 1 1 A LYS 97.260 1 +ATOM 572 C CB . LYS 74 74 ? A -8.72959 13.10177 9.96141 1 1 A LYS 97.260 1 +ATOM 573 C CG . LYS 74 74 ? A -10.11597 13.62154 9.61113 1 1 A LYS 97.260 1 +ATOM 574 C CD . LYS 74 74 ? A -10.69524 12.89519 8.41273 1 1 A LYS 97.260 1 +ATOM 575 C CE . LYS 74 74 ? A -11.92783 13.60094 7.90471 1 1 A LYS 97.260 1 +ATOM 576 N NZ . LYS 74 74 ? A -12.36298 13.06039 6.57633 1 1 A LYS 97.260 1 +ATOM 577 N N . ASP 75 75 ? A -9.20039 15.05864 12.71170 1 1 A ASP 98.510 1 +ATOM 578 C CA . ASP 75 75 ? A -9.75497 15.15001 14.05017 1 1 A ASP 98.510 1 +ATOM 579 C C . ASP 75 75 ? A -8.76089 14.60236 15.07429 1 1 A ASP 98.510 1 +ATOM 580 O O . ASP 75 75 ? A -9.11037 13.82246 15.95061 1 1 A ASP 98.510 1 +ATOM 581 C CB . ASP 75 75 ? A -11.11269 14.41853 14.11924 1 1 A ASP 98.510 1 +ATOM 582 C CG . ASP 75 75 ? A -11.90564 14.74325 15.36317 1 1 A ASP 98.510 1 +ATOM 583 O OD1 . ASP 75 75 ? A -11.91650 15.91998 15.75262 1 1 A ASP 98.510 1 +ATOM 584 O OD2 . ASP 75 75 ? A -12.50838 13.81424 15.93256 1 1 A ASP 98.510 1 +ATOM 585 N N . ASP 76 76 ? A -7.48937 15.01202 14.90441 1 1 A ASP 98.650 1 +ATOM 586 C CA . ASP 76 76 ? A -6.37432 14.72949 15.79329 1 1 A ASP 98.650 1 +ATOM 587 C C . ASP 76 76 ? A -6.02110 13.24892 15.88920 1 1 A ASP 98.650 1 +ATOM 588 O O . ASP 76 76 ? A -5.43787 12.79394 16.89104 1 1 A ASP 98.650 1 +ATOM 589 C CB . ASP 76 76 ? A -6.62453 15.30979 17.19612 1 1 A ASP 98.650 1 +ATOM 590 C CG . ASP 76 76 ? A -6.87528 16.79888 17.15165 1 1 A ASP 98.650 1 +ATOM 591 O OD1 . ASP 76 76 ? A -6.02775 17.50804 16.55741 1 1 A ASP 98.650 1 +ATOM 592 O OD2 . ASP 76 76 ? A -7.90383 17.26050 17.67107 1 1 A ASP 98.650 1 +ATOM 593 N N . LYS 77 77 ? A -6.33703 12.45793 14.86975 1 1 A LYS 98.250 1 +ATOM 594 C CA . LYS 77 77 ? A -6.05296 11.03274 14.84988 1 1 A LYS 98.250 1 +ATOM 595 C C . LYS 77 77 ? A -5.40919 10.65640 13.52177 1 1 A LYS 98.250 1 +ATOM 596 O O . LYS 77 77 ? A -5.86536 11.12156 12.46945 1 1 A LYS 98.250 1 +ATOM 597 C CB . LYS 77 77 ? A -7.35356 10.24736 15.04360 1 1 A LYS 98.250 1 +ATOM 598 C CG . LYS 77 77 ? A -7.17746 8.74125 15.04417 1 1 A LYS 98.250 1 +ATOM 599 C CD . LYS 77 77 ? A -8.53094 8.02765 15.11254 1 1 A LYS 98.250 1 +ATOM 600 C CE . LYS 77 77 ? A -8.39672 6.54791 14.89664 1 1 A LYS 98.250 1 +ATOM 601 N NZ . LYS 77 77 ? A -7.70077 5.89802 16.05517 1 1 A LYS 98.250 1 +ATOM 602 N N . PRO 78 78 ? A -4.36246 9.84922 13.55225 1 1 A PRO 98.830 1 +ATOM 603 C CA . PRO 78 78 ? A -3.83115 9.31724 12.29388 1 1 A PRO 98.830 1 +ATOM 604 C C . PRO 78 78 ? A -4.91399 8.54338 11.55028 1 1 A PRO 98.830 1 +ATOM 605 O O . PRO 78 78 ? A -5.54039 7.65074 12.12986 1 1 A PRO 98.830 1 +ATOM 606 C CB . PRO 78 78 ? A -2.70859 8.38181 12.72932 1 1 A PRO 98.830 1 +ATOM 607 C CG . PRO 78 78 ? A -2.28022 8.92309 14.06902 1 1 A PRO 98.830 1 +ATOM 608 C CD . PRO 78 78 ? A -3.57202 9.35886 14.69979 1 1 A PRO 98.830 1 +ATOM 609 N N . THR 79 79 ? A -5.16618 8.90919 10.28651 1 1 A THR 97.560 1 +ATOM 610 C CA . THR 79 79 ? A -6.19597 8.24537 9.50046 1 1 A THR 97.560 1 +ATOM 611 C C . THR 79 79 ? A -5.67130 7.93829 8.10909 1 1 A THR 97.560 1 +ATOM 612 O O . THR 79 79 ? A -4.77524 8.62352 7.60001 1 1 A THR 97.560 1 +ATOM 613 C CB . THR 79 79 ? A -7.49414 9.06585 9.39249 1 1 A THR 97.560 1 +ATOM 614 O OG1 . THR 79 79 ? A -7.26167 10.23741 8.63325 1 1 A THR 97.560 1 +ATOM 615 C CG2 . THR 79 79 ? A -8.05238 9.43708 10.75124 1 1 A THR 97.560 1 +ATOM 616 N N . LEU 80 80 ? A -6.24617 6.92127 7.54196 1 1 A LEU 98.580 1 +ATOM 617 C CA . LEU 80 80 ? A -5.97701 6.53438 6.16489 1 1 A LEU 98.580 1 +ATOM 618 C C . LEU 80 80 ? A -6.98228 7.21464 5.25520 1 1 A LEU 98.580 1 +ATOM 619 O O . LEU 80 80 ? A -8.17974 7.25274 5.57263 1 1 A LEU 98.580 1 +ATOM 620 C CB . LEU 80 80 ? A -6.09683 5.00618 6.03616 1 1 A LEU 98.580 1 +ATOM 621 C CG . LEU 80 80 ? A -5.69168 4.39143 4.70623 1 1 A LEU 98.580 1 +ATOM 622 C CD1 . LEU 80 80 ? A -4.19208 4.47160 4.50353 1 1 A LEU 98.580 1 +ATOM 623 C CD2 . LEU 80 80 ? A -6.13742 2.94012 4.66194 1 1 A LEU 98.580 1 +ATOM 624 N N . GLN 81 81 ? A -6.54051 7.75716 4.16776 1 1 A GLN 98.040 1 +ATOM 625 C CA . GLN 81 81 ? A -7.43652 8.34825 3.18508 1 1 A GLN 98.040 1 +ATOM 626 C C . GLN 81 81 ? A -6.96528 8.00187 1.77841 1 1 A GLN 98.040 1 +ATOM 627 O O . GLN 81 81 ? A -5.81027 7.59990 1.58059 1 1 A GLN 98.040 1 +ATOM 628 C CB . GLN 81 81 ? A -7.53736 9.85828 3.37683 1 1 A GLN 98.040 1 +ATOM 629 C CG . GLN 81 81 ? A -6.26350 10.61527 3.02308 1 1 A GLN 98.040 1 +ATOM 630 C CD . GLN 81 81 ? A -6.41733 12.12590 3.19847 1 1 A GLN 98.040 1 +ATOM 631 O OE1 . GLN 81 81 ? A -7.34027 12.59066 3.84934 1 1 A GLN 98.040 1 +ATOM 632 N NE2 . GLN 81 81 ? A -5.48294 12.87401 2.62854 1 1 A GLN 98.040 1 +ATOM 633 N N . LEU 82 82 ? A -7.84690 8.14400 0.82430 1 1 A LEU 98.370 1 +ATOM 634 C CA . LEU 82 82 ? A -7.48735 8.17342 -0.57984 1 1 A LEU 98.370 1 +ATOM 635 C C . LEU 82 82 ? A -7.37410 9.63424 -0.97619 1 1 A LEU 98.370 1 +ATOM 636 O O . LEU 82 82 ? A -8.29864 10.40797 -0.72398 1 1 A LEU 98.370 1 +ATOM 637 C CB . LEU 82 82 ? A -8.51111 7.45490 -1.45470 1 1 A LEU 98.370 1 +ATOM 638 C CG . LEU 82 82 ? A -8.39221 5.94340 -1.44661 1 1 A LEU 98.370 1 +ATOM 639 C CD1 . LEU 82 82 ? A -9.60673 5.31024 -2.12205 1 1 A LEU 98.370 1 +ATOM 640 C CD2 . LEU 82 82 ? A -7.12744 5.49828 -2.15292 1 1 A LEU 98.370 1 +ATOM 641 N N . GLU 83 83 ? A -6.26359 10.02588 -1.53132 1 1 A GLU 98.640 1 +ATOM 642 C CA . GLU 83 83 ? A -5.97394 11.41220 -1.84321 1 1 A GLU 98.640 1 +ATOM 643 C C . GLU 83 83 ? A -5.72568 11.58396 -3.32881 1 1 A GLU 98.640 1 +ATOM 644 O O . GLU 83 83 ? A -5.01112 10.78550 -3.95132 1 1 A GLU 98.640 1 +ATOM 645 C CB . GLU 83 83 ? A -4.73735 11.87161 -1.06328 1 1 A GLU 98.640 1 +ATOM 646 C CG . GLU 83 83 ? A -4.33940 13.31025 -1.31473 1 1 A GLU 98.640 1 +ATOM 647 C CD . GLU 83 83 ? A -3.24874 13.79851 -0.34800 1 1 A GLU 98.640 1 +ATOM 648 O OE1 . GLU 83 83 ? A -3.06878 13.21411 0.71304 1 1 A GLU 98.640 1 +ATOM 649 O OE2 . GLU 83 83 ? A -2.58006 14.78455 -0.71225 1 1 A GLU 98.640 1 +ATOM 650 N N . SER 84 84 ? A -6.34993 12.61901 -3.89135 1 1 A SER 98.110 1 +ATOM 651 C CA . SER 84 84 ? A -6.13826 12.96705 -5.28676 1 1 A SER 98.110 1 +ATOM 652 C C . SER 84 84 ? A -4.80633 13.68283 -5.45443 1 1 A SER 98.110 1 +ATOM 653 O O . SER 84 84 ? A -4.40534 14.45813 -4.56475 1 1 A SER 98.110 1 +ATOM 654 C CB . SER 84 84 ? A -7.24431 13.87463 -5.80164 1 1 A SER 98.110 1 +ATOM 655 O OG . SER 84 84 ? A -8.49623 13.20541 -5.77619 1 1 A SER 98.110 1 +ATOM 656 N N . VAL 85 85 ? A -4.12451 13.44651 -6.54974 1 1 A VAL 98.880 1 +ATOM 657 C CA . VAL 85 85 ? A -2.86300 14.10631 -6.86437 1 1 A VAL 98.880 1 +ATOM 658 C C . VAL 85 85 ? A -2.87039 14.57143 -8.31287 1 1 A VAL 98.880 1 +ATOM 659 O O . VAL 85 85 ? A -3.68338 14.09064 -9.11802 1 1 A VAL 98.880 1 +ATOM 660 C CB . VAL 85 85 ? A -1.64375 13.19169 -6.62415 1 1 A VAL 98.880 1 +ATOM 661 C CG1 . VAL 85 85 ? A -1.60818 12.69753 -5.17198 1 1 A VAL 98.880 1 +ATOM 662 C CG2 . VAL 85 85 ? A -1.64426 12.00866 -7.57993 1 1 A VAL 98.880 1 +ATOM 663 N N . ASP 86 86 ? A -1.96423 15.48619 -8.64790 1 1 A ASP 98.850 1 +ATOM 664 C CA . ASP 86 86 ? A -1.80179 15.94300 -10.02602 1 1 A ASP 98.850 1 +ATOM 665 C C . ASP 86 86 ? A -1.17933 14.81833 -10.84723 1 1 A ASP 98.850 1 +ATOM 666 O O . ASP 86 86 ? A -0.02015 14.42531 -10.59978 1 1 A ASP 98.850 1 +ATOM 667 C CB . ASP 86 86 ? A -0.89734 17.18154 -10.05480 1 1 A ASP 98.850 1 +ATOM 668 C CG . ASP 86 86 ? A -0.73981 17.79549 -11.43248 1 1 A ASP 98.850 1 +ATOM 669 O OD1 . ASP 86 86 ? A -0.96798 17.10308 -12.43239 1 1 A ASP 98.850 1 +ATOM 670 O OD2 . ASP 86 86 ? A -0.36992 18.99940 -11.47950 1 1 A ASP 98.850 1 +ATOM 671 N N . PRO 87 87 ? A -1.91400 14.28538 -11.81650 1 1 A PRO 97.490 1 +ATOM 672 C CA . PRO 87 87 ? A -1.39535 13.14891 -12.59424 1 1 A PRO 97.490 1 +ATOM 673 C C . PRO 87 87 ? A -0.14858 13.47234 -13.40135 1 1 A PRO 97.490 1 +ATOM 674 O O . PRO 87 87 ? A 0.52318 12.54496 -13.86819 1 1 A PRO 97.490 1 +ATOM 675 C CB . PRO 87 87 ? A -2.55632 12.77085 -13.50200 1 1 A PRO 97.490 1 +ATOM 676 C CG . PRO 87 87 ? A -3.34407 14.03918 -13.62324 1 1 A PRO 97.490 1 +ATOM 677 C CD . PRO 87 87 ? A -3.21358 14.73295 -12.29822 1 1 A PRO 97.490 1 +ATOM 678 N N . LYS 88 88 ? A 0.16390 14.73736 -13.56999 1 1 A LYS 98.390 1 +ATOM 679 C CA . LYS 88 88 ? A 1.37025 15.13786 -14.26338 1 1 A LYS 98.390 1 +ATOM 680 C C . LYS 88 88 ? A 2.63065 14.84684 -13.45205 1 1 A LYS 98.390 1 +ATOM 681 O O . LYS 88 88 ? A 3.70909 14.68284 -14.02282 1 1 A LYS 98.390 1 +ATOM 682 C CB . LYS 88 88 ? A 1.30385 16.63070 -14.59123 1 1 A LYS 98.390 1 +ATOM 683 C CG . LYS 88 88 ? A 2.50957 17.17257 -15.33059 1 1 A LYS 98.390 1 +ATOM 684 C CD . LYS 88 88 ? A 2.38600 18.66055 -15.58865 1 1 A LYS 98.390 1 +ATOM 685 C CE . LYS 88 88 ? A 3.62097 19.23315 -16.22997 1 1 A LYS 98.390 1 +ATOM 686 N NZ . LYS 88 88 ? A 3.49338 20.65576 -16.60077 1 1 A LYS 98.390 1 +ATOM 687 N N . ASN 89 89 ? A 2.47883 14.77192 -12.10798 1 1 A ASN 98.700 1 +ATOM 688 C CA . ASN 89 89 ? A 3.62933 14.66764 -11.21880 1 1 A ASN 98.700 1 +ATOM 689 C C . ASN 89 89 ? A 3.77995 13.33499 -10.50110 1 1 A ASN 98.700 1 +ATOM 690 O O . ASN 89 89 ? A 4.74799 13.15420 -9.75803 1 1 A ASN 98.700 1 +ATOM 691 C CB . ASN 89 89 ? A 3.60264 15.79173 -10.18883 1 1 A ASN 98.700 1 +ATOM 692 C CG . ASN 89 89 ? A 3.65737 17.15948 -10.81207 1 1 A ASN 98.700 1 +ATOM 693 O OD1 . ASN 89 89 ? A 4.37098 17.36703 -11.78992 1 1 A ASN 98.700 1 +ATOM 694 N ND2 . ASN 89 89 ? A 2.92226 18.09063 -10.24373 1 1 A ASN 98.700 1 +ATOM 695 N N . TYR 90 90 ? A 2.85469 12.38631 -10.70788 1 1 A TYR 98.890 1 +ATOM 696 C CA . TYR 90 90 ? A 2.86217 11.12870 -9.97968 1 1 A TYR 98.890 1 +ATOM 697 C C . TYR 90 90 ? A 2.77042 9.94706 -10.90607 1 1 A TYR 98.890 1 +ATOM 698 O O . TYR 90 90 ? A 2.16418 10.06623 -11.97427 1 1 A TYR 98.890 1 +ATOM 699 C CB . TYR 90 90 ? A 1.70812 11.10646 -8.95063 1 1 A TYR 98.890 1 +ATOM 700 C CG . TYR 90 90 ? A 1.91977 12.08881 -7.82611 1 1 A TYR 98.890 1 +ATOM 701 C CD1 . TYR 90 90 ? A 1.57959 13.41597 -7.97679 1 1 A TYR 98.890 1 +ATOM 702 C CD2 . TYR 90 90 ? A 2.47656 11.67555 -6.62491 1 1 A TYR 98.890 1 +ATOM 703 C CE1 . TYR 90 90 ? A 1.79728 14.32963 -6.95190 1 1 A TYR 98.890 1 +ATOM 704 C CE2 . TYR 90 90 ? A 2.69472 12.57364 -5.59543 1 1 A TYR 98.890 1 +ATOM 705 C CZ . TYR 90 90 ? A 2.35454 13.92038 -5.76705 1 1 A TYR 98.890 1 +ATOM 706 O OH . TYR 90 90 ? A 2.58317 14.81131 -4.74860 1 1 A TYR 98.890 1 +ATOM 707 N N . PRO 91 91 ? A 3.34067 8.79984 -10.55469 1 1 A PRO 98.680 1 +ATOM 708 C CA . PRO 91 91 ? A 4.13183 8.57424 -9.36301 1 1 A PRO 98.680 1 +ATOM 709 C C . PRO 91 91 ? A 5.50378 9.22249 -9.45189 1 1 A PRO 98.680 1 +ATOM 710 O O . PRO 91 91 ? A 5.97175 9.53283 -10.54822 1 1 A PRO 98.680 1 +ATOM 711 C CB . PRO 91 91 ? A 4.24246 7.04644 -9.30764 1 1 A PRO 98.680 1 +ATOM 712 C CG . PRO 91 91 ? A 4.20895 6.63986 -10.72475 1 1 A PRO 98.680 1 +ATOM 713 C CD . PRO 91 91 ? A 3.25508 7.60084 -11.38568 1 1 A PRO 98.680 1 +ATOM 714 N N . LYS 92 92 ? A 6.16296 9.39404 -8.37259 1 1 A LYS 98.870 1 +ATOM 715 C CA . LYS 92 92 ? A 7.51072 9.94088 -8.32680 1 1 A LYS 98.870 1 +ATOM 716 C C . LYS 92 92 ? A 8.33087 9.19649 -7.29551 1 1 A LYS 98.870 1 +ATOM 717 O O . LYS 92 92 ? A 7.77359 8.56368 -6.38788 1 1 A LYS 98.870 1 +ATOM 718 C CB . LYS 92 92 ? A 7.47427 11.44193 -8.04481 1 1 A LYS 98.870 1 +ATOM 719 C CG . LYS 92 92 ? A 6.86369 11.86243 -6.74694 1 1 A LYS 98.870 1 +ATOM 720 C CD . LYS 92 92 ? A 6.78644 13.39701 -6.65491 1 1 A LYS 98.870 1 +ATOM 721 C CE . LYS 92 92 ? A 6.31162 13.83049 -5.29446 1 1 A LYS 98.870 1 +ATOM 722 N NZ . LYS 92 92 ? A 6.23510 15.30005 -5.19351 1 1 A LYS 98.870 1 +ATOM 723 N N . LYS 93 93 ? A 9.64138 9.23422 -7.44442 1 1 A LYS 98.780 1 +ATOM 724 C CA . LYS 93 93 ? A 10.52264 8.55175 -6.51064 1 1 A LYS 98.780 1 +ATOM 725 C C . LYS 93 93 ? A 10.44095 9.13925 -5.10558 1 1 A LYS 98.780 1 +ATOM 726 O O . LYS 93 93 ? A 10.37436 8.39963 -4.12772 1 1 A LYS 98.780 1 +ATOM 727 C CB . LYS 93 93 ? A 11.95717 8.54747 -7.02910 1 1 A LYS 98.780 1 +ATOM 728 C CG . LYS 93 93 ? A 12.92930 7.74130 -6.20868 1 1 A LYS 98.780 1 +ATOM 729 C CD . LYS 93 93 ? A 12.64717 6.24261 -6.34329 1 1 A LYS 98.780 1 +ATOM 730 C CE . LYS 93 93 ? A 13.66790 5.42109 -5.57328 1 1 A LYS 98.780 1 +ATOM 731 N NZ . LYS 93 93 ? A 13.71432 4.00912 -6.01835 1 1 A LYS 98.780 1 +ATOM 732 N N . LYS 94 94 ? A 10.44546 10.46113 -5.05530 1 1 A LYS 98.850 1 +ATOM 733 C CA . LYS 94 94 ? A 10.39811 11.14169 -3.76681 1 1 A LYS 98.850 1 +ATOM 734 C C . LYS 94 94 ? A 8.95553 11.51447 -3.42768 1 1 A LYS 98.850 1 +ATOM 735 O O . LYS 94 94 ? A 8.53726 12.65890 -3.60872 1 1 A LYS 98.850 1 +ATOM 736 C CB . LYS 94 94 ? A 11.27661 12.38851 -3.79035 1 1 A LYS 98.850 1 +ATOM 737 C CG . LYS 94 94 ? A 12.75073 12.08449 -3.99833 1 1 A LYS 98.850 1 +ATOM 738 C CD . LYS 94 94 ? A 13.60275 13.34875 -4.04000 1 1 A LYS 98.850 1 +ATOM 739 C CE . LYS 94 94 ? A 15.08085 13.01776 -4.22494 1 1 A LYS 98.850 1 +ATOM 740 N NZ . LYS 94 94 ? A 15.93184 14.23032 -4.14787 1 1 A LYS 98.850 1 +ATOM 741 N N . MET 95 95 ? A 8.19613 10.52359 -2.98375 1 1 A MET 98.990 1 +ATOM 742 C CA . MET 95 95 ? A 6.81786 10.73029 -2.55407 1 1 A MET 98.990 1 +ATOM 743 C C . MET 95 95 ? A 6.81638 11.44151 -1.21062 1 1 A MET 98.990 1 +ATOM 744 O O . MET 95 95 ? A 7.69423 11.20560 -0.36893 1 1 A MET 98.990 1 +ATOM 745 C CB . MET 95 95 ? A 6.06900 9.41395 -2.43723 1 1 A MET 98.990 1 +ATOM 746 C CG . MET 95 95 ? A 5.83187 8.72046 -3.76697 1 1 A MET 98.990 1 +ATOM 747 S SD . MET 95 95 ? A 4.59096 9.51353 -4.79161 1 1 A MET 98.990 1 +ATOM 748 C CE . MET 95 95 ? A 3.11562 8.91695 -3.98884 1 1 A MET 98.990 1 +ATOM 749 N N . GLU 96 96 ? A 5.86463 12.30120 -1.01397 1 1 A GLU 98.980 1 +ATOM 750 C CA . GLU 96 96 ? A 5.69028 12.97885 0.26631 1 1 A GLU 98.980 1 +ATOM 751 C C . GLU 96 96 ? A 5.41283 11.94374 1.34949 1 1 A GLU 98.980 1 +ATOM 752 O O . GLU 96 96 ? A 4.78042 10.92502 1.06946 1 1 A GLU 98.980 1 +ATOM 753 C CB . GLU 96 96 ? A 4.55128 14.00427 0.17695 1 1 A GLU 98.980 1 +ATOM 754 C CG . GLU 96 96 ? A 4.84435 15.18381 -0.73941 1 1 A GLU 98.980 1 +ATOM 755 C CD . GLU 96 96 ? A 4.59169 14.95192 -2.20401 1 1 A GLU 98.980 1 +ATOM 756 O OE1 . GLU 96 96 ? A 4.25874 13.84180 -2.61121 1 1 A GLU 98.980 1 +ATOM 757 O OE2 . GLU 96 96 ? A 4.75717 15.92168 -2.96956 1 1 A GLU 98.980 1 +ATOM 758 N N . LYS 97 97 ? A 5.87007 12.19128 2.55118 1 1 A LYS 98.980 1 +ATOM 759 C CA . LYS 97 97 ? A 5.82628 11.20501 3.60707 1 1 A LYS 98.980 1 +ATOM 760 C C . LYS 97 97 ? A 4.44579 10.62502 3.85300 1 1 A LYS 98.980 1 +ATOM 761 O O . LYS 97 97 ? A 4.33289 9.45299 4.18641 1 1 A LYS 98.980 1 +ATOM 762 C CB . LYS 97 97 ? A 6.41520 11.76991 4.91003 1 1 A LYS 98.980 1 +ATOM 763 C CG . LYS 97 97 ? A 6.47994 10.77328 6.04077 1 1 A LYS 98.980 1 +ATOM 764 C CD . LYS 97 97 ? A 7.78645 10.73232 6.82564 1 1 A LYS 98.980 1 +ATOM 765 C CE . LYS 97 97 ? A 9.08703 11.04747 6.23048 1 1 A LYS 98.980 1 +ATOM 766 N NZ . LYS 97 97 ? A 10.01161 11.60588 7.28030 1 1 A LYS 98.980 1 +ATOM 767 N N . ARG 98 98 ? A 3.40862 11.42862 3.72846 1 1 A ARG 98.990 1 +ATOM 768 C CA . ARG 98 98 ? A 2.06162 10.92454 3.97204 1 1 A ARG 98.990 1 +ATOM 769 C C . ARG 98 98 ? A 1.68943 9.78296 3.03870 1 1 A ARG 98.990 1 +ATOM 770 O O . ARG 98 98 ? A 0.77530 9.00495 3.36749 1 1 A ARG 98.990 1 +ATOM 771 C CB . ARG 98 98 ? A 1.04295 12.03484 3.89533 1 1 A ARG 98.990 1 +ATOM 772 C CG . ARG 98 98 ? A 0.87091 12.64569 2.50677 1 1 A ARG 98.990 1 +ATOM 773 C CD . ARG 98 98 ? A -0.10112 13.82285 2.57875 1 1 A ARG 98.990 1 +ATOM 774 N NE . ARG 98 98 ? A -0.30620 14.43524 1.26084 1 1 A ARG 98.990 1 +ATOM 775 C CZ . ARG 98 98 ? A 0.47455 15.35330 0.71836 1 1 A ARG 98.990 1 +ATOM 776 N NH1 . ARG 98 98 ? A 1.56353 15.75122 1.34237 1 1 A ARG 98.990 1 +ATOM 777 N NH2 . ARG 98 98 ? A 0.16917 15.84456 -0.47756 1 1 A ARG 98.990 1 +ATOM 778 N N . PHE 99 99 ? A 2.31922 9.67582 1.88000 1 1 A PHE 99.000 1 +ATOM 779 C CA . PHE 99 99 ? A 2.06013 8.60972 0.91209 1 1 A PHE 99.000 1 +ATOM 780 C C . PHE 99 99 ? A 2.91061 7.36251 1.14466 1 1 A PHE 99.000 1 +ATOM 781 O O . PHE 99 99 ? A 2.66054 6.35298 0.50253 1 1 A PHE 99.000 1 +ATOM 782 C CB . PHE 99 99 ? A 2.30773 9.09659 -0.52048 1 1 A PHE 99.000 1 +ATOM 783 C CG . PHE 99 99 ? A 1.44618 10.24626 -0.95351 1 1 A PHE 99.000 1 +ATOM 784 C CD1 . PHE 99 99 ? A 0.06977 10.10654 -1.00718 1 1 A PHE 99.000 1 +ATOM 785 C CD2 . PHE 99 99 ? A 2.01796 11.43312 -1.35378 1 1 A PHE 99.000 1 +ATOM 786 C CE1 . PHE 99 99 ? A -0.72106 11.16437 -1.43472 1 1 A PHE 99.000 1 +ATOM 787 C CE2 . PHE 99 99 ? A 1.23051 12.49549 -1.78208 1 1 A PHE 99.000 1 +ATOM 788 C CZ . PHE 99 99 ? A -0.12875 12.34985 -1.82250 1 1 A PHE 99.000 1 +ATOM 789 N N . VAL 100 100 ? A 3.88385 7.42169 2.00526 1 1 A VAL 99.000 1 +ATOM 790 C CA . VAL 100 100 ? A 4.86174 6.34666 2.11217 1 1 A VAL 99.000 1 +ATOM 791 C C . VAL 100 100 ? A 4.46045 5.37387 3.20646 1 1 A VAL 99.000 1 +ATOM 792 O O . VAL 100 100 ? A 4.12731 5.76598 4.33487 1 1 A VAL 99.000 1 +ATOM 793 C CB . VAL 100 100 ? A 6.26636 6.91064 2.38837 1 1 A VAL 99.000 1 +ATOM 794 C CG1 . VAL 100 100 ? A 7.28055 5.80283 2.52327 1 1 A VAL 99.000 1 +ATOM 795 C CG2 . VAL 100 100 ? A 6.67826 7.86074 1.28295 1 1 A VAL 99.000 1 +ATOM 796 N N . PHE 101 101 ? A 4.50342 4.09682 2.84532 1 1 A PHE 98.990 1 +ATOM 797 C CA . PHE 101 101 ? A 4.30652 2.99355 3.76835 1 1 A PHE 98.990 1 +ATOM 798 C C . PHE 101 101 ? A 5.56922 2.14408 3.77046 1 1 A PHE 98.990 1 +ATOM 799 O O . PHE 101 101 ? A 6.17687 1.95391 2.72130 1 1 A PHE 98.990 1 +ATOM 800 C CB . PHE 101 101 ? A 3.10802 2.13642 3.35690 1 1 A PHE 98.990 1 +ATOM 801 C CG . PHE 101 101 ? A 1.79431 2.87091 3.39786 1 1 A PHE 98.990 1 +ATOM 802 C CD1 . PHE 101 101 ? A 1.36767 3.60686 2.31200 1 1 A PHE 98.990 1 +ATOM 803 C CD2 . PHE 101 101 ? A 1.00449 2.84162 4.54705 1 1 A PHE 98.990 1 +ATOM 804 C CE1 . PHE 101 101 ? A 0.16730 4.30459 2.34512 1 1 A PHE 98.990 1 +ATOM 805 C CE2 . PHE 101 101 ? A -0.19736 3.53735 4.58834 1 1 A PHE 98.990 1 +ATOM 806 C CZ . PHE 101 101 ? A -0.60509 4.25912 3.47942 1 1 A PHE 98.990 1 +ATOM 807 N N . ASN 102 102 ? A 5.92910 1.66970 4.91291 1 1 A ASN 98.940 1 +ATOM 808 C CA . ASN 102 102 ? A 7.00438 0.68704 5.00344 1 1 A ASN 98.940 1 +ATOM 809 C C . ASN 102 102 ? A 6.38515 -0.69132 4.85108 1 1 A ASN 98.940 1 +ATOM 810 O O . ASN 102 102 ? A 5.62010 -1.10670 5.71718 1 1 A ASN 98.940 1 +ATOM 811 C CB . ASN 102 102 ? A 7.74578 0.81490 6.32175 1 1 A ASN 98.940 1 +ATOM 812 C CG . ASN 102 102 ? A 8.37577 2.18070 6.50094 1 1 A ASN 98.940 1 +ATOM 813 O OD1 . ASN 102 102 ? A 9.10913 2.63296 5.62387 1 1 A ASN 98.940 1 +ATOM 814 N ND2 . ASN 102 102 ? A 8.08233 2.82671 7.61787 1 1 A ASN 98.940 1 +ATOM 815 N N . LYS 103 103 ? A 6.64323 -1.34071 3.73685 1 1 A LYS 98.980 1 +ATOM 816 C CA . LYS 103 103 ? A 6.17134 -2.67988 3.48139 1 1 A LYS 98.980 1 +ATOM 817 C C . LYS 103 103 ? A 7.11814 -3.62849 4.21308 1 1 A LYS 98.980 1 +ATOM 818 O O . LYS 103 103 ? A 8.29482 -3.68169 3.89947 1 1 A LYS 98.980 1 +ATOM 819 C CB . LYS 103 103 ? A 6.16792 -2.96181 1.97073 1 1 A LYS 98.980 1 +ATOM 820 C CG . LYS 103 103 ? A 5.66400 -4.35017 1.60451 1 1 A LYS 98.980 1 +ATOM 821 C CD . LYS 103 103 ? A 5.52126 -4.49697 0.10730 1 1 A LYS 98.980 1 +ATOM 822 C CE . LYS 103 103 ? A 6.85977 -4.49766 -0.59638 1 1 A LYS 98.980 1 +ATOM 823 N NZ . LYS 103 103 ? A 7.61868 -5.72757 -0.29900 1 1 A LYS 98.980 1 +ATOM 824 N N . ILE 104 104 ? A 6.59598 -4.31648 5.22090 1 1 A ILE 98.700 1 +ATOM 825 C CA . ILE 104 104 ? A 7.38621 -5.14030 6.12032 1 1 A ILE 98.700 1 +ATOM 826 C C . ILE 104 104 ? A 6.96281 -6.59020 5.99604 1 1 A ILE 98.700 1 +ATOM 827 O O . ILE 104 104 ? A 5.77217 -6.90708 6.09390 1 1 A ILE 98.700 1 +ATOM 828 C CB . ILE 104 104 ? A 7.20381 -4.66613 7.57167 1 1 A ILE 98.700 1 +ATOM 829 C CG1 . ILE 104 104 ? A 7.57770 -3.19145 7.69898 1 1 A ILE 98.700 1 +ATOM 830 C CG2 . ILE 104 104 ? A 8.02388 -5.52534 8.52719 1 1 A ILE 98.700 1 +ATOM 831 C CD1 . ILE 104 104 ? A 7.08842 -2.53738 8.96327 1 1 A ILE 98.700 1 +ATOM 832 N N . GLU 105 105 ? A 7.91413 -7.49412 5.76038 1 1 A GLU 98.400 1 +ATOM 833 C CA . GLU 105 105 ? A 7.61814 -8.90972 5.69043 1 1 A GLU 98.400 1 +ATOM 834 C C . GLU 105 105 ? A 7.88848 -9.57280 7.04436 1 1 A GLU 98.400 1 +ATOM 835 O O . GLU 105 105 ? A 8.99363 -9.44959 7.57531 1 1 A GLU 98.400 1 +ATOM 836 C CB . GLU 105 105 ? A 8.46143 -9.58431 4.61650 1 1 A GLU 98.400 1 +ATOM 837 C CG . GLU 105 105 ? A 8.12759 -11.07445 4.46489 1 1 A GLU 98.400 1 +ATOM 838 C CD . GLU 105 105 ? A 9.05821 -11.78872 3.49454 1 1 A GLU 98.400 1 +ATOM 839 O OE1 . GLU 105 105 ? A 9.47287 -11.17293 2.49267 1 1 A GLU 98.400 1 +ATOM 840 O OE2 . GLU 105 105 ? A 9.37170 -12.97243 3.73659 1 1 A GLU 98.400 1 +ATOM 841 N N . ILE 106 106 ? A 6.88888 -10.19591 7.55982 1 1 A ILE 96.330 1 +ATOM 842 C CA . ILE 106 106 ? A 7.01309 -10.94230 8.79850 1 1 A ILE 96.330 1 +ATOM 843 C C . ILE 106 106 ? A 6.26001 -12.24804 8.66715 1 1 A ILE 96.330 1 +ATOM 844 O O . ILE 106 106 ? A 5.07254 -12.25048 8.33334 1 1 A ILE 96.330 1 +ATOM 845 C CB . ILE 106 106 ? A 6.46250 -10.13396 9.99448 1 1 A ILE 96.330 1 +ATOM 846 C CG1 . ILE 106 106 ? A 7.28488 -8.86379 10.21239 1 1 A ILE 96.330 1 +ATOM 847 C CG2 . ILE 106 106 ? A 6.46899 -10.99833 11.25934 1 1 A ILE 96.330 1 +ATOM 848 C CD1 . ILE 106 106 ? A 6.71596 -7.93639 11.26091 1 1 A ILE 96.330 1 +ATOM 849 N N . ASN 107 107 ? A 6.94733 -13.35900 8.90579 1 1 A ASN 96.430 1 +ATOM 850 C CA . ASN 107 107 ? A 6.33557 -14.68387 8.84083 1 1 A ASN 96.430 1 +ATOM 851 C C . ASN 107 107 ? A 5.50519 -14.87738 7.58937 1 1 A ASN 96.430 1 +ATOM 852 O O . ASN 107 107 ? A 4.33589 -15.26221 7.63911 1 1 A ASN 96.430 1 +ATOM 853 C CB . ASN 107 107 ? A 5.51179 -14.96578 10.09754 1 1 A ASN 96.430 1 +ATOM 854 C CG . ASN 107 107 ? A 6.35427 -14.91269 11.35365 1 1 A ASN 96.430 1 +ATOM 855 O OD1 . ASN 107 107 ? A 6.03056 -14.18604 12.27804 1 1 A ASN 96.430 1 +ATOM 856 N ND2 . ASN 107 107 ? A 7.41151 -15.68662 11.38068 1 1 A ASN 96.430 1 +ATOM 857 N N . ASN 108 108 ? A 6.12431 -14.57047 6.44712 1 1 A ASN 96.790 1 +ATOM 858 C CA . ASN 108 108 ? A 5.53744 -14.76114 5.11921 1 1 A ASN 96.790 1 +ATOM 859 C C . ASN 108 108 ? A 4.27681 -13.94787 4.88108 1 1 A ASN 96.790 1 +ATOM 860 O O . ASN 108 108 ? A 3.46631 -14.28489 4.03412 1 1 A ASN 96.790 1 +ATOM 861 C CB . ASN 108 108 ? A 5.26087 -16.23935 4.85992 1 1 A ASN 96.790 1 +ATOM 862 C CG . ASN 108 108 ? A 6.49632 -17.09454 5.03269 1 1 A ASN 96.790 1 +ATOM 863 O OD1 . ASN 108 108 ? A 6.69875 -17.65548 6.09779 1 1 A ASN 96.790 1 +ATOM 864 N ND2 . ASN 108 108 ? A 7.31338 -17.14754 4.03173 1 1 A ASN 96.790 1 +ATOM 865 N N . LYS 109 109 ? A 4.06097 -12.89958 5.62223 1 1 A LYS 97.800 1 +ATOM 866 C CA . LYS 109 109 ? A 2.96930 -11.93894 5.45678 1 1 A LYS 97.800 1 +ATOM 867 C C . LYS 109 109 ? A 3.53711 -10.53690 5.31626 1 1 A LYS 97.800 1 +ATOM 868 O O . LYS 109 109 ? A 4.71518 -10.31561 5.58808 1 1 A LYS 97.800 1 +ATOM 869 C CB . LYS 109 109 ? A 2.00429 -11.99799 6.62411 1 1 A LYS 97.800 1 +ATOM 870 C CG . LYS 109 109 ? A 1.39458 -13.37140 6.88452 1 1 A LYS 97.800 1 +ATOM 871 C CD . LYS 109 109 ? A 0.47899 -13.78301 5.75331 1 1 A LYS 97.800 1 +ATOM 872 C CE . LYS 109 109 ? A -0.74840 -12.91429 5.78654 1 1 A LYS 97.800 1 +ATOM 873 N NZ . LYS 109 109 ? A -1.66104 -13.15068 4.64653 1 1 A LYS 97.800 1 +ATOM 874 N N . LEU 110 110 ? A 2.70407 -9.60908 4.90390 1 1 A LEU 98.840 1 +ATOM 875 C CA . LEU 110 110 ? A 3.11967 -8.21814 4.75376 1 1 A LEU 98.840 1 +ATOM 876 C C . LEU 110 110 ? A 2.33208 -7.33999 5.71624 1 1 A LEU 98.840 1 +ATOM 877 O O . LEU 110 110 ? A 1.12352 -7.52521 5.86876 1 1 A LEU 98.840 1 +ATOM 878 C CB . LEU 110 110 ? A 2.88680 -7.71583 3.33136 1 1 A LEU 98.840 1 +ATOM 879 C CG . LEU 110 110 ? A 3.66539 -8.42226 2.24044 1 1 A LEU 98.840 1 +ATOM 880 C CD1 . LEU 110 110 ? A 3.18310 -7.92915 0.87703 1 1 A LEU 98.840 1 +ATOM 881 C CD2 . LEU 110 110 ? A 5.15501 -8.20868 2.40768 1 1 A LEU 98.840 1 +ATOM 882 N N . GLU 111 111 ? A 2.99149 -6.38217 6.27490 1 1 A GLU 98.630 1 +ATOM 883 C CA . GLU 111 111 ? A 2.36589 -5.28496 6.99415 1 1 A GLU 98.630 1 +ATOM 884 C C . GLU 111 111 ? A 2.71726 -4.01689 6.26623 1 1 A GLU 98.630 1 +ATOM 885 O O . GLU 111 111 ? A 3.78841 -3.93205 5.63433 1 1 A GLU 98.630 1 +ATOM 886 C CB . GLU 111 111 ? A 2.87546 -5.19945 8.42652 1 1 A GLU 98.630 1 +ATOM 887 C CG . GLU 111 111 ? A 2.60662 -6.43085 9.27242 1 1 A GLU 98.630 1 +ATOM 888 C CD . GLU 111 111 ? A 3.31672 -6.33227 10.63093 1 1 A GLU 98.630 1 +ATOM 889 O OE1 . GLU 111 111 ? A 4.41545 -5.68375 10.70287 1 1 A GLU 98.630 1 +ATOM 890 O OE2 . GLU 111 111 ? A 2.78070 -6.90078 11.58633 1 1 A GLU 98.630 1 +ATOM 891 N N . PHE 112 112 ? A 1.85935 -3.03343 6.30247 1 1 A PHE 98.970 1 +ATOM 892 C CA . PHE 112 112 ? A 2.11038 -1.73077 5.70687 1 1 A PHE 98.970 1 +ATOM 893 C C . PHE 112 112 ? A 2.01294 -0.66969 6.79146 1 1 A PHE 98.970 1 +ATOM 894 O O . PHE 112 112 ? A 0.91328 -0.25889 7.15104 1 1 A PHE 98.970 1 +ATOM 895 C CB . PHE 112 112 ? A 1.12116 -1.44369 4.56829 1 1 A PHE 98.970 1 +ATOM 896 C CG . PHE 112 112 ? A 1.29502 -2.37146 3.40735 1 1 A PHE 98.970 1 +ATOM 897 C CD1 . PHE 112 112 ? A 2.20968 -2.05836 2.40542 1 1 A PHE 98.970 1 +ATOM 898 C CD2 . PHE 112 112 ? A 0.56696 -3.54068 3.31919 1 1 A PHE 98.970 1 +ATOM 899 C CE1 . PHE 112 112 ? A 2.40046 -2.92419 1.33062 1 1 A PHE 98.970 1 +ATOM 900 C CE2 . PHE 112 112 ? A 0.75637 -4.40847 2.24489 1 1 A PHE 98.970 1 +ATOM 901 C CZ . PHE 112 112 ? A 1.66934 -4.09243 1.25463 1 1 A PHE 98.970 1 +ATOM 902 N N . GLU 113 113 ? A 3.16111 -0.26499 7.30382 1 1 A GLU 98.820 1 +ATOM 903 C CA . GLU 113 113 ? A 3.25025 0.72663 8.36364 1 1 A GLU 98.820 1 +ATOM 904 C C . GLU 113 113 ? A 3.35902 2.12226 7.76567 1 1 A GLU 98.820 1 +ATOM 905 O O . GLU 113 113 ? A 4.11768 2.31810 6.80174 1 1 A GLU 98.820 1 +ATOM 906 C CB . GLU 113 113 ? A 4.47239 0.43004 9.21978 1 1 A GLU 98.820 1 +ATOM 907 C CG . GLU 113 113 ? A 4.66059 1.38902 10.37818 1 1 A GLU 98.820 1 +ATOM 908 C CD . GLU 113 113 ? A 6.09046 1.40794 10.90775 1 1 A GLU 98.820 1 +ATOM 909 O OE1 . GLU 113 113 ? A 7.02909 1.37929 10.06548 1 1 A GLU 98.820 1 +ATOM 910 O OE2 . GLU 113 113 ? A 6.24882 1.48565 12.13875 1 1 A GLU 98.820 1 +ATOM 911 N N . SER 114 114 ? A 2.63275 3.04032 8.30473 1 1 A SER 98.960 1 +ATOM 912 C CA . SER 114 114 ? A 2.75148 4.42532 7.87538 1 1 A SER 98.960 1 +ATOM 913 C C . SER 114 114 ? A 4.15067 4.94810 8.18876 1 1 A SER 98.960 1 +ATOM 914 O O . SER 114 114 ? A 4.59035 4.86288 9.34167 1 1 A SER 98.960 1 +ATOM 915 C CB . SER 114 114 ? A 1.69250 5.27068 8.59207 1 1 A SER 98.960 1 +ATOM 916 O OG . SER 114 114 ? A 1.91527 6.64863 8.33601 1 1 A SER 98.960 1 +ATOM 917 N N . ALA 115 115 ? A 4.83020 5.49468 7.16556 1 1 A ALA 98.950 1 +ATOM 918 C CA . ALA 115 115 ? A 6.10479 6.14594 7.42384 1 1 A ALA 98.950 1 +ATOM 919 C C . ALA 115 115 ? A 5.89310 7.42136 8.24050 1 1 A ALA 98.950 1 +ATOM 920 O O . ALA 115 115 ? A 6.73918 7.77626 9.06065 1 1 A ALA 98.950 1 +ATOM 921 C CB . ALA 115 115 ? A 6.82264 6.45374 6.12454 1 1 A ALA 98.950 1 +ATOM 922 N N . GLN 116 116 ? A 4.73769 8.08134 8.01667 1 1 A GLN 98.970 1 +ATOM 923 C CA . GLN 116 116 ? A 4.39370 9.31182 8.69937 1 1 A GLN 98.970 1 +ATOM 924 C C . GLN 116 116 ? A 4.06571 9.07828 10.17764 1 1 A GLN 98.970 1 +ATOM 925 O O . GLN 116 116 ? A 4.43492 9.90087 11.02447 1 1 A GLN 98.970 1 +ATOM 926 C CB . GLN 116 116 ? A 3.21594 9.97658 7.98348 1 1 A GLN 98.970 1 +ATOM 927 C CG . GLN 116 116 ? A 2.79983 11.32449 8.54430 1 1 A GLN 98.970 1 +ATOM 928 C CD . GLN 116 116 ? A 3.76753 12.41583 8.10575 1 1 A GLN 98.970 1 +ATOM 929 O OE1 . GLN 116 116 ? A 4.88137 12.48926 8.60980 1 1 A GLN 98.970 1 +ATOM 930 N NE2 . GLN 116 116 ? A 3.34779 13.28303 7.17575 1 1 A GLN 98.970 1 +ATOM 931 N N . PHE 117 117 ? A 3.40919 7.99839 10.46244 1 1 A PHE 98.910 1 +ATOM 932 C CA . PHE 117 117 ? A 2.95484 7.69623 11.81072 1 1 A PHE 98.910 1 +ATOM 933 C C . PHE 117 117 ? A 3.44243 6.30608 12.21497 1 1 A PHE 98.910 1 +ATOM 934 O O . PHE 117 117 ? A 2.75946 5.30775 11.96743 1 1 A PHE 98.910 1 +ATOM 935 C CB . PHE 117 117 ? A 1.42350 7.77959 11.90580 1 1 A PHE 98.910 1 +ATOM 936 C CG . PHE 117 117 ? A 0.87741 9.10398 11.47003 1 1 A PHE 98.910 1 +ATOM 937 C CD1 . PHE 117 117 ? A 0.98916 10.20071 12.31235 1 1 A PHE 98.910 1 +ATOM 938 C CD2 . PHE 117 117 ? A 0.27608 9.26632 10.24557 1 1 A PHE 98.910 1 +ATOM 939 C CE1 . PHE 117 117 ? A 0.50531 11.43863 11.91572 1 1 A PHE 98.910 1 +ATOM 940 C CE2 . PHE 117 117 ? A -0.20650 10.50233 9.84362 1 1 A PHE 98.910 1 +ATOM 941 C CZ . PHE 117 117 ? A -0.08581 11.57313 10.68329 1 1 A PHE 98.910 1 +ATOM 942 N N . PRO 118 118 ? A 4.63540 6.23200 12.81305 1 1 A PRO 97.610 1 +ATOM 943 C CA . PRO 118 118 ? A 5.20316 4.92906 13.18558 1 1 A PRO 97.610 1 +ATOM 944 C C . PRO 118 118 ? A 4.25397 4.09667 14.04160 1 1 A PRO 97.610 1 +ATOM 945 O O . PRO 118 118 ? A 3.53734 4.62746 14.89435 1 1 A PRO 97.610 1 +ATOM 946 C CB . PRO 118 118 ? A 6.46158 5.29353 13.95338 1 1 A PRO 97.610 1 +ATOM 947 C CG . PRO 118 118 ? A 6.86539 6.61000 13.35680 1 1 A PRO 97.610 1 +ATOM 948 C CD . PRO 118 118 ? A 5.56238 7.32231 13.12221 1 1 A PRO 97.610 1 +ATOM 949 N N . ASN 119 119 ? A 4.21374 2.82069 13.78218 1 1 A ASN 97.690 1 +ATOM 950 C CA . ASN 119 119 ? A 3.40545 1.82929 14.48202 1 1 A ASN 97.690 1 +ATOM 951 C C . ASN 119 119 ? A 1.91396 1.96551 14.21358 1 1 A ASN 97.690 1 +ATOM 952 O O . ASN 119 119 ? A 1.09908 1.41784 14.95711 1 1 A ASN 97.690 1 +ATOM 953 C CB . ASN 119 119 ? A 3.71725 1.84022 15.98175 1 1 A ASN 97.690 1 +ATOM 954 C CG . ASN 119 119 ? A 5.19381 1.59041 16.24835 1 1 A ASN 97.690 1 +ATOM 955 O OD1 . ASN 119 119 ? A 5.74380 0.57987 15.81151 1 1 A ASN 97.690 1 +ATOM 956 N ND2 . ASN 119 119 ? A 5.85182 2.52454 16.91801 1 1 A ASN 97.690 1 +ATOM 957 N N . TRP 120 120 ? A 1.54549 2.67488 13.14719 1 1 A TRP 98.750 1 +ATOM 958 C CA . TRP 120 120 ? A 0.19577 2.70848 12.61681 1 1 A TRP 98.750 1 +ATOM 959 C C . TRP 120 120 ? A 0.19866 1.97399 11.28646 1 1 A TRP 98.750 1 +ATOM 960 O O . TRP 120 120 ? A 1.09384 2.21321 10.45650 1 1 A TRP 98.750 1 +ATOM 961 C CB . TRP 120 120 ? A -0.30089 4.13770 12.46138 1 1 A TRP 98.750 1 +ATOM 962 C CG . TRP 120 120 ? A -0.62021 4.78942 13.77206 1 1 A TRP 98.750 1 +ATOM 963 C CD1 . TRP 120 120 ? A 0.25256 5.28693 14.68999 1 1 A TRP 98.750 1 +ATOM 964 C CD2 . TRP 120 120 ? A -1.91788 4.98490 14.32997 1 1 A TRP 98.750 1 +ATOM 965 N NE1 . TRP 120 120 ? A -0.41628 5.77650 15.77341 1 1 A TRP 98.750 1 +ATOM 966 C CE2 . TRP 120 120 ? A -1.75181 5.60918 15.59208 1 1 A TRP 98.750 1 +ATOM 967 C CE3 . TRP 120 120 ? A -3.21816 4.70520 13.88705 1 1 A TRP 98.750 1 +ATOM 968 C CZ2 . TRP 120 120 ? A -2.81870 5.96380 16.41324 1 1 A TRP 98.750 1 +ATOM 969 C CZ3 . TRP 120 120 ? A -4.28404 5.05543 14.70950 1 1 A TRP 98.750 1 +ATOM 970 C CH2 . TRP 120 120 ? A -4.08300 5.66606 15.96616 1 1 A TRP 98.750 1 +ATOM 971 N N . TYR 121 121 ? A -0.77793 1.09649 11.09503 1 1 A TYR 98.820 1 +ATOM 972 C CA . TYR 121 121 ? A -0.75675 0.14041 9.99237 1 1 A TYR 98.820 1 +ATOM 973 C C . TYR 121 121 ? A -2.03023 0.17472 9.16929 1 1 A TYR 98.820 1 +ATOM 974 O O . TYR 121 121 ? A -3.10706 0.40352 9.72943 1 1 A TYR 98.820 1 +ATOM 975 C CB . TYR 121 121 ? A -0.56451 -1.27961 10.53392 1 1 A TYR 98.820 1 +ATOM 976 C CG . TYR 121 121 ? A 0.76195 -1.51115 11.19994 1 1 A TYR 98.820 1 +ATOM 977 C CD1 . TYR 121 121 ? A 0.92833 -1.20180 12.54233 1 1 A TYR 98.820 1 +ATOM 978 C CD2 . TYR 121 121 ? A 1.84238 -2.00579 10.47591 1 1 A TYR 98.820 1 +ATOM 979 C CE1 . TYR 121 121 ? A 2.15997 -1.39373 13.16627 1 1 A TYR 98.820 1 +ATOM 980 C CE2 . TYR 121 121 ? A 3.07232 -2.20070 11.08707 1 1 A TYR 98.820 1 +ATOM 981 C CZ . TYR 121 121 ? A 3.22363 -1.89243 12.43997 1 1 A TYR 98.820 1 +ATOM 982 O OH . TYR 121 121 ? A 4.43656 -2.08974 13.04012 1 1 A TYR 98.820 1 +ATOM 983 N N . ILE 122 122 ? A -1.90342 -0.07207 7.88753 1 1 A ILE 98.940 1 +ATOM 984 C CA . ILE 122 122 ? A -3.09595 -0.33779 7.09127 1 1 A ILE 98.940 1 +ATOM 985 C C . ILE 122 122 ? A -3.79602 -1.52327 7.75804 1 1 A ILE 98.940 1 +ATOM 986 O O . ILE 122 122 ? A -3.14772 -2.55677 8.03289 1 1 A ILE 98.940 1 +ATOM 987 C CB . ILE 122 122 ? A -2.75389 -0.65004 5.62701 1 1 A ILE 98.940 1 +ATOM 988 C CG1 . ILE 122 122 ? A -2.15382 0.59774 4.95890 1 1 A ILE 98.940 1 +ATOM 989 C CG2 . ILE 122 122 ? A -3.98537 -1.13444 4.87402 1 1 A ILE 98.940 1 +ATOM 990 C CD1 . ILE 122 122 ? A -1.70057 0.36632 3.51725 1 1 A ILE 98.940 1 +ATOM 991 N N . SER 123 123 ? A -5.06543 -1.37792 8.02582 1 1 A SER 98.780 1 +ATOM 992 C CA . SER 123 123 ? A -5.80964 -2.35068 8.81224 1 1 A SER 98.780 1 +ATOM 993 C C . SER 123 123 ? A -7.17079 -2.65297 8.21176 1 1 A SER 98.780 1 +ATOM 994 O O . SER 123 123 ? A -7.75708 -1.80990 7.51914 1 1 A SER 98.780 1 +ATOM 995 C CB . SER 123 123 ? A -6.01796 -1.83530 10.23311 1 1 A SER 98.780 1 +ATOM 996 O OG . SER 123 123 ? A -4.77700 -1.65728 10.90210 1 1 A SER 98.780 1 +ATOM 997 N N . THR 124 124 ? A -7.69962 -3.85549 8.47554 1 1 A THR 98.840 1 +ATOM 998 C CA . THR 124 124 ? A -9.07056 -4.21795 8.16629 1 1 A THR 98.840 1 +ATOM 999 C C . THR 124 124 ? A -9.72685 -4.79949 9.40670 1 1 A THR 98.840 1 +ATOM 1000 O O . THR 124 124 ? A -9.03756 -5.29836 10.31245 1 1 A THR 98.840 1 +ATOM 1001 C CB . THR 124 124 ? A -9.18799 -5.21202 7.00215 1 1 A THR 98.840 1 +ATOM 1002 O OG1 . THR 124 124 ? A -8.53660 -6.45060 7.36692 1 1 A THR 98.840 1 +ATOM 1003 C CG2 . THR 124 124 ? A -8.54946 -4.65088 5.73391 1 1 A THR 98.840 1 +ATOM 1004 N N . SER 125 125 ? A -11.06211 -4.72675 9.44770 1 1 A SER 98.340 1 +ATOM 1005 C CA . SER 125 125 ? A -11.85917 -5.32665 10.50911 1 1 A SER 98.340 1 +ATOM 1006 C C . SER 125 125 ? A -12.09433 -6.80006 10.24417 1 1 A SER 98.340 1 +ATOM 1007 O O . SER 125 125 ? A -12.01876 -7.25165 9.09592 1 1 A SER 98.340 1 +ATOM 1008 C CB . SER 125 125 ? A -13.21430 -4.62312 10.62359 1 1 A SER 98.340 1 +ATOM 1009 O OG . SER 125 125 ? A -13.04018 -3.27340 10.99103 1 1 A SER 98.340 1 +ATOM 1010 N N . GLN 126 126 ? A -12.39640 -7.55694 11.27200 1 1 A GLN 97.750 1 +ATOM 1011 C CA . GLN 126 126 ? A -12.83641 -8.93728 11.09653 1 1 A GLN 97.750 1 +ATOM 1012 C C . GLN 126 126 ? A -14.19125 -8.99326 10.39130 1 1 A GLN 97.750 1 +ATOM 1013 O O . GLN 126 126 ? A -14.45589 -9.95252 9.66326 1 1 A GLN 97.750 1 +ATOM 1014 C CB . GLN 126 126 ? A -12.93501 -9.67016 12.43679 1 1 A GLN 97.750 1 +ATOM 1015 C CG . GLN 126 126 ? A -11.61281 -9.85786 13.14699 1 1 A GLN 97.750 1 +ATOM 1016 C CD . GLN 126 126 ? A -10.75278 -10.91874 12.51452 1 1 A GLN 97.750 1 +ATOM 1017 O OE1 . GLN 126 126 ? A -11.23593 -11.76980 11.77313 1 1 A GLN 97.750 +1 +ATOM 1018 N NE2 . GLN 126 126 ? A -9.45280 -10.87854 12.79126 1 1 A GLN 97.750 1 +ATOM 1019 N N . ALA 127 127 ? A -15.05828 -7.97505 10.60274 1 1 A ALA 98.270 1 +ATOM 1020 C CA . ALA 127 127 ? A -16.37767 -7.95319 9.98574 1 1 A ALA 98.270 1 +ATOM 1021 C C . ALA 127 127 ? A -16.26195 -7.68876 8.48834 1 1 A ALA 98.270 1 +ATOM 1022 O O . ALA 127 127 ? A -15.33208 -7.01643 8.02807 1 1 A ALA 98.270 1 +ATOM 1023 C CB . ALA 127 127 ? A -17.24281 -6.88873 10.64090 1 1 A ALA 98.270 1 +ATOM 1024 N N . GLU 128 128 ? A -17.21825 -8.20494 7.77228 1 1 A GLU 98.020 1 +ATOM 1025 C CA . GLU 128 128 ? A -17.30550 -8.08082 6.30647 1 1 A GLU 98.020 1 +ATOM 1026 C C . GLU 128 128 ? A -17.75624 -6.68950 5.91211 1 1 A GLU 98.020 1 +ATOM 1027 O O . GLU 128 128 ? A -18.58602 -6.07882 6.57770 1 1 A GLU 98.020 1 +ATOM 1028 C CB . GLU 128 128 ? A -18.31184 -9.10531 5.79913 1 1 A GLU 98.020 1 +ATOM 1029 C CG . GLU 128 128 ? A -18.27421 -9.38667 4.31174 1 1 A GLU 98.020 1 +ATOM 1030 C CD . GLU 128 128 ? A -17.25413 -10.45843 3.94598 1 1 A GLU 98.020 1 +ATOM 1031 O OE1 . GLU 128 128 ? A -16.50047 -10.88914 4.83062 1 1 A GLU 98.020 1 +ATOM 1032 O OE2 . GLU 128 128 ? A -17.21424 -10.85147 2.75546 1 1 A GLU 98.020 1 +ATOM 1033 N N . ASN 129 129 ? A -17.21831 -6.19602 4.79312 1 1 A ASN 97.800 1 +ATOM 1034 C CA . ASN 129 129 ? A -17.72104 -4.96640 4.18152 1 1 A ASN 97.800 1 +ATOM 1035 C C . ASN 129 129 ? A -17.51378 -3.73618 5.08593 1 1 A ASN 97.800 1 +ATOM 1036 O O . ASN 129 129 ? A -18.37977 -2.87056 5.15988 1 1 A ASN 97.800 1 +ATOM 1037 C CB . ASN 129 129 ? A -19.20067 -5.13981 3.82271 1 1 A ASN 97.800 1 +ATOM 1038 C CG . ASN 129 129 ? A -19.63172 -4.29264 2.64649 1 1 A ASN 97.800 1 +ATOM 1039 O OD1 . ASN 129 129 ? A -20.51527 -3.44675 2.75116 1 1 A ASN 97.800 1 +ATOM 1040 N ND2 . ASN 129 129 ? A -19.01747 -4.53264 1.52058 1 1 A ASN 97.800 1 +ATOM 1041 N N . MET 130 130 ? A -16.41901 -3.67525 5.70343 1 1 A MET 98.330 1 +ATOM 1042 C CA . MET 130 130 ? A -16.05214 -2.55753 6.56480 1 1 A MET 98.330 1 +ATOM 1043 C C . MET 130 130 ? A -14.87462 -1.80146 5.97571 1 1 A MET 98.330 1 +ATOM 1044 O O . MET 130 130 ? A -14.09574 -2.37217 5.19184 1 1 A MET 98.330 1 +ATOM 1045 C CB . MET 130 130 ? A -15.70250 -3.05159 7.97472 1 1 A MET 98.330 1 +ATOM 1046 C CG . MET 130 130 ? A -16.86110 -3.70303 8.70494 1 1 A MET 98.330 1 +ATOM 1047 S SD . MET 130 130 ? A -18.25648 -2.56122 8.99383 1 1 A MET 98.330 1 +ATOM 1048 C CE . MET 130 130 ? A -17.52187 -1.42227 10.13463 1 1 A MET 98.330 1 +ATOM 1049 N N . PRO 131 131 ? A -14.70366 -0.52564 6.33968 1 1 A PRO 97.680 1 +ATOM 1050 C CA . PRO 131 131 ? A -13.62879 0.28976 5.77019 1 1 A PRO 97.680 1 +ATOM 1051 C C . PRO 131 131 ? A -12.23915 -0.28454 6.02683 1 1 A PRO 97.680 1 +ATOM 1052 O O . PRO 131 131 ? A -11.99774 -0.93772 7.05143 1 1 A PRO 97.680 1 +ATOM 1053 C CB . PRO 131 131 ? A -13.77522 1.62856 6.48961 1 1 A PRO 97.680 1 +ATOM 1054 C CG . PRO 131 131 ? A -15.19518 1.68701 6.90868 1 1 A PRO 97.680 1 +ATOM 1055 C CD . PRO 131 131 ? A -15.52854 0.24593 7.27692 1 1 A PRO 97.680 1 +ATOM 1056 N N . VAL 132 132 ? A -11.35934 -0.05455 5.10926 1 1 A VAL 98.750 1 +ATOM 1057 C CA . VAL 132 132 ? A -9.93490 -0.18329 5.30539 1 1 A VAL 98.750 1 +ATOM 1058 C C . VAL 132 132 ? A -9.50402 1.07359 6.05860 1 1 A VAL 98.750 1 +ATOM 1059 O O . VAL 132 132 ? A -9.94121 2.17716 5.70545 1 1 A VAL 98.750 1 +ATOM 1060 C CB . VAL 132 132 ? A -9.17998 -0.29686 3.97405 1 1 A VAL 98.750 1 +ATOM 1061 C CG1 . VAL 132 132 ? A -7.69464 -0.42196 4.19373 1 1 A VAL 98.750 1 +ATOM 1062 C CG2 . VAL 132 132 ? A -9.71034 -1.47620 3.17206 1 1 A VAL 98.750 1 +ATOM 1063 N N . PHE 133 133 ? A -8.70494 0.93008 7.06973 1 1 A PHE 98.290 1 +ATOM 1064 C CA . PHE 133 133 ? A -8.37544 2.06502 7.92207 1 1 A PHE 98.290 1 +ATOM 1065 C C . PHE 133 133 ? A -6.93853 1.97689 8.42435 1 1 A PHE 98.290 1 +ATOM 1066 O O . PHE 133 133 ? A -6.23675 1.00216 8.15461 1 1 A PHE 98.290 1 +ATOM 1067 C CB . PHE 133 133 ? A -9.36006 2.15549 9.09383 1 1 A PHE 98.290 1 +ATOM 1068 C CG . PHE 133 133 ? A -9.28195 0.99618 10.05637 1 1 A PHE 98.290 1 +ATOM 1069 C CD1 . PHE 133 133 ? A -9.95232 -0.18879 9.79501 1 1 A PHE 98.290 1 +ATOM 1070 C CD2 . PHE 133 133 ? A -8.54250 1.08783 11.22652 1 1 A PHE 98.290 1 +ATOM 1071 C CE1 . PHE 133 133 ? A -9.89454 -1.25403 10.68057 1 1 A PHE 98.290 1 +ATOM 1072 C CE2 . PHE 133 133 ? A -8.49306 0.01403 12.10995 1 1 A PHE 98.290 1 +ATOM 1073 C CZ . PHE 133 133 ? A -9.15931 -1.14756 11.83779 1 1 A PHE 98.290 1 +ATOM 1074 N N . LEU 134 134 ? A -6.50214 3.02172 9.12380 1 1 A LEU 98.790 1 +ATOM 1075 C CA . LEU 134 134 ? A -5.19175 3.02759 9.77011 1 1 A LEU 98.790 1 +ATOM 1076 C C . LEU 134 134 ? A -5.39065 2.65071 11.23482 1 1 A LEU 98.790 1 +ATOM 1077 O O . LEU 134 134 ? A -6.10835 3.34231 11.94638 1 1 A LEU 98.790 1 +ATOM 1078 C CB . LEU 134 134 ? A -4.54715 4.40071 9.63410 1 1 A LEU 98.790 1 +ATOM 1079 C CG . LEU 134 134 ? A -3.02516 4.46011 9.72522 1 1 A LEU 98.790 1 +ATOM 1080 C CD1 . LEU 134 134 ? A -2.38304 3.75931 8.55458 1 1 A LEU 98.790 1 +ATOM 1081 C CD2 . LEU 134 134 ? A -2.56719 5.90419 9.75651 1 1 A LEU 98.790 1 +ATOM 1082 N N . GLY 135 135 ? A -4.78217 1.54059 11.66468 1 1 A GLY 98.650 1 +ATOM 1083 C CA . GLY 135 135 ? A -4.90938 1.07765 13.02997 1 1 A GLY 98.650 1 +ATOM 1084 C C . GLY 135 135 ? A -3.66254 1.36496 13.83081 1 1 A GLY 98.650 1 +ATOM 1085 O O . GLY 135 135 ? A -2.54067 1.25624 13.31617 1 1 A GLY 98.650 1 +ATOM 1086 N N . GLY 136 136 ? A -3.87955 1.72593 15.10079 1 1 A GLY 96.370 1 +ATOM 1087 C CA . GLY 136 136 ? A -2.79204 2.19790 15.91876 1 1 A GLY 96.370 1 +ATOM 1088 C C . GLY 136 136 ? A -1.93267 1.13540 16.56107 1 1 A GLY 96.370 1 +ATOM 1089 O O . GLY 136 136 ? A -1.01923 1.46700 17.32671 1 1 A GLY 96.370 1 +ATOM 1090 N N . THR 137 137 ? A -2.22393 -0.11417 16.24290 1 1 A THR 81.510 1 +ATOM 1091 C CA . THR 137 137 ? A -1.44667 -1.20299 16.78909 1 1 A THR 81.510 1 +ATOM 1092 C C . THR 137 137 ? A -1.66770 -2.45129 15.95844 1 1 A THR 81.510 1 +ATOM 1093 O O . THR 137 137 ? A -2.77233 -2.70668 15.48709 1 1 A THR 81.510 1 +ATOM 1094 C CB . THR 137 137 ? A -1.85080 -1.43786 18.26481 1 1 A THR 81.510 1 +ATOM 1095 O OG1 . THR 137 137 ? A -1.00094 -2.45641 18.81557 1 1 A THR 81.510 1 +ATOM 1096 C CG2 . THR 137 137 ? A -3.30648 -1.86613 18.36029 1 1 A THR 81.510 1 +ATOM 1097 N N . LYS 138 138 ? A -0.66006 -3.18960 15.75833 1 1 A LYS 87.780 1 +ATOM 1098 C CA . LYS 138 138 ? A -0.84189 -4.51790 15.20356 1 1 A LYS 87.780 1 +ATOM 1099 C C . LYS 138 138 ? A -1.12755 -5.46456 16.35933 1 1 A LYS 87.780 1 +ATOM 1100 O O . LYS 138 138 ? A -0.67127 -5.24825 17.48159 1 1 A LYS 87.780 1 +ATOM 1101 C CB . LYS 138 138 ? A 0.36036 -4.94563 14.37639 1 1 A LYS 87.780 1 +ATOM 1102 C CG . LYS 138 138 ? A 1.63587 -5.16737 15.13584 1 1 A LYS 87.780 1 +ATOM 1103 C CD . LYS 138 138 ? A 2.79147 -5.51346 14.20589 1 1 A LYS 87.780 1 +ATOM 1104 C CE . LYS 138 138 ? A 4.07248 -5.77277 15.00889 1 1 A LYS 87.780 1 +ATOM 1105 N NZ . LYS 138 138 ? A 5.13694 -6.35315 14.17078 1 1 A LYS 87.780 1 +ATOM 1106 N N . GLY 139 139 ? A -1.89485 -6.46602 16.08315 1 1 A GLY 86.420 1 +ATOM 1107 C CA . GLY 139 139 ? A -2.34182 -7.36798 17.14104 1 1 A GLY 86.420 1 +ATOM 1108 C C . GLY 139 139 ? A -3.78268 -7.05060 17.47886 1 1 A GLY 86.420 1 +ATOM 1109 O O . GLY 139 139 ? A -4.43867 -6.22485 16.84230 1 1 A GLY 86.420 1 +ATOM 1110 N N . GLY 140 140 ? A -4.30507 -7.74032 18.48781 1 1 A GLY 89.570 1 +ATOM 1111 C CA . GLY 140 140 ? A -5.69413 -7.51432 18.81258 1 1 A GLY 89.570 1 +ATOM 1112 C C . GLY 140 140 ? A -6.61111 -8.15041 17.78193 1 1 A GLY 89.570 1 +ATOM 1113 O O . GLY 140 140 ? A -6.23926 -9.11295 17.10768 1 1 A GLY 89.570 1 +ATOM 1114 N N . GLN 141 141 ? A -7.79729 -7.61239 17.62243 1 1 A GLN 92.150 1 +ATOM 1115 C CA . GLN 141 141 ? A -8.77106 -8.19759 16.71350 1 1 A GLN 92.150 1 +ATOM 1116 C C . GLN 141 141 ? A -8.73679 -7.61439 15.31237 1 1 A GLN 92.150 1 +ATOM 1117 O O . GLN 141 141 ? A -9.22383 -8.24938 14.37122 1 1 A GLN 92.150 1 +ATOM 1118 C CB . GLN 141 141 ? A -10.17108 -8.09366 17.31486 1 1 A GLN 92.150 1 +ATOM 1119 C CG . GLN 141 141 ? A -10.28083 -8.82783 18.65016 1 1 A GLN 92.150 1 +ATOM 1120 C CD . GLN 141 141 ? A -11.67938 -8.79856 19.23227 1 1 A GLN 92.150 1 +ATOM 1121 O OE1 . GLN 141 141 ? A -12.59881 -8.20220 18.67188 1 1 A GLN 92.150 1 +ATOM 1122 N NE2 . GLN 141 141 ? A -11.85183 -9.45830 20.38527 1 1 A GLN 92.150 1 +ATOM 1123 N N . ASP 142 142 ? A -8.18784 -6.46504 15.11171 1 1 A ASP 95.920 1 +ATOM 1124 C CA . ASP 142 142 ? A -8.06880 -5.89993 13.76963 1 1 A ASP 95.920 1 +ATOM 1125 C C . ASP 142 142 ? A -6.94657 -6.58903 13.01871 1 1 A ASP 95.920 1 +ATOM 1126 O O . ASP 142 142 ? A -5.99972 -7.11274 13.62961 1 1 A ASP 95.920 1 +ATOM 1127 C CB . ASP 142 142 ? A -7.82326 -4.39414 13.83934 1 1 A ASP 95.920 1 +ATOM 1128 C CG . ASP 142 142 ? A -8.99894 -3.63819 14.42037 1 1 A ASP 95.920 1 +ATOM 1129 O OD1 . ASP 142 142 ? A -10.12013 -4.16695 14.39283 1 1 A ASP 95.920 1 +ATOM 1130 O OD2 . ASP 142 142 ? A -8.77626 -2.50844 14.90891 1 1 A ASP 95.920 1 +ATOM 1131 N N . ILE 143 143 ? A -7.06866 -6.59595 11.71553 1 1 A ILE 98.640 1 +ATOM 1132 C CA . ILE 143 143 ? A -6.13215 -7.30084 10.84305 1 1 A ILE 98.640 1 +ATOM 1133 C C . ILE 143 143 ? A -5.12266 -6.33357 10.24828 1 1 A ILE 98.640 1 +ATOM 1134 O O . ILE 143 143 ? A -5.52414 -5.33486 9.64451 1 1 A ILE 98.640 1 +ATOM 1135 C CB . ILE 143 143 ? A -6.89884 -8.04879 9.73863 1 1 A ILE 98.640 1 +ATOM 1136 C CG1 . ILE 143 143 ? A -7.90648 -9.03040 10.36441 1 1 A ILE 98.640 1 +ATOM 1137 C CG2 . ILE 143 143 ? A -5.94536 -8.76360 8.81183 1 1 A ILE 98.640 1 +ATOM 1138 C CD1 . ILE 143 143 ? A -8.94397 -9.54203 9.39088 1 1 A ILE 98.640 1 +ATOM 1139 N N . THR 144 144 ? A -3.85025 -6.59340 10.43939 1 1 A THR 98.750 1 +ATOM 1140 C CA . THR 144 144 ? A -2.79031 -5.76581 9.90154 1 1 A THR 98.750 1 +ATOM 1141 C C . THR 144 144 ? A -1.87824 -6.51546 8.94811 1 1 A THR 98.750 1 +ATOM 1142 O O . THR 144 144 ? A -0.91801 -5.93565 8.42874 1 1 A THR 98.750 1 +ATOM 1143 C CB . THR 144 144 ? A -1.93604 -5.13736 11.00478 1 1 A THR 98.750 1 +ATOM 1144 O OG1 . THR 144 144 ? A -1.43413 -6.16564 11.85564 1 1 A THR 98.750 1 +ATOM 1145 C CG2 . THR 144 144 ? A -2.76746 -4.17305 11.84420 1 1 A THR 98.750 1 +ATOM 1146 N N . ASP 145 145 ? A -2.14921 -7.78088 8.70132 1 1 A ASP 98.350 1 +ATOM 1147 C CA . ASP 145 145 ? A -1.32620 -8.61971 7.82862 1 1 A ASP 98.350 1 +ATOM 1148 C C . ASP 145 145 ? A -2.00704 -8.83762 6.49248 1 1 A ASP 98.350 1 +ATOM 1149 O O . ASP 145 145 ? A -3.23368 -9.02168 6.43994 1 1 A ASP 98.350 1 +ATOM 1150 C CB . ASP 145 145 ? A -1.06096 -9.97880 8.46853 1 1 A ASP 98.350 1 +ATOM 1151 C CG . ASP 145 145 ? A -0.27110 -9.90608 9.74527 1 1 A ASP 98.350 1 +ATOM 1152 O OD1 . ASP 145 145 ? A 0.58287 -9.01853 9.87395 1 1 A ASP 98.350 1 +ATOM 1153 O OD2 . ASP 145 145 ? A -0.53363 -10.75333 10.63700 1 1 A ASP 98.350 1 +ATOM 1154 N N . PHE 146 146 ? A -1.24090 -8.83827 5.43361 1 1 A PHE 98.940 1 +ATOM 1155 C CA . PHE 146 146 ? A -1.74350 -9.00331 4.07761 1 1 A PHE 98.940 1 +ATOM 1156 C C . PHE 146 146 ? A -0.87877 -9.94137 3.26960 1 1 A PHE 98.940 1 +ATOM 1157 O O . PHE 146 146 ? A 0.29539 -10.15116 3.59826 1 1 A PHE 98.940 1 +ATOM 1158 C CB . PHE 146 146 ? A -1.78959 -7.64743 3.36835 1 1 A PHE 98.940 1 +ATOM 1159 C CG . PHE 146 146 ? A -2.70585 -6.65479 3.99097 1 1 A PHE 98.940 1 +ATOM 1160 C CD1 . PHE 146 146 ? A -2.26911 -5.88154 5.05192 1 1 A PHE 98.940 1 +ATOM 1161 C CD2 . PHE 146 146 ? A -4.00038 -6.48291 3.53260 1 1 A PHE 98.940 1 +ATOM 1162 C CE1 . PHE 146 146 ? A -3.10989 -4.95434 5.64307 1 1 A PHE 98.940 1 +ATOM 1163 C CE2 . PHE 146 146 ? A -4.84370 -5.55452 4.11789 1 1 A PHE 98.940 1 +ATOM 1164 C CZ . PHE 146 146 ? A -4.39381 -4.78999 5.17106 1 1 A PHE 98.940 1 +ATOM 1165 N N . THR 147 147 ? A -1.46313 -10.47759 2.20885 1 1 A THR 98.920 1 +ATOM 1166 C CA . THR 147 147 ? A -0.70941 -11.09479 1.13028 1 1 A THR 98.920 1 +ATOM 1167 C C . THR 147 147 ? A -0.86955 -10.24460 -0.10994 1 1 A THR 98.920 1 +ATOM 1168 O O . THR 147 147 ? A -1.87518 -9.54212 -0.26556 1 1 A THR 98.920 1 +ATOM 1169 C CB . THR 147 147 ? A -1.12542 -12.52704 0.84355 1 1 A THR 98.920 1 +ATOM 1170 O OG1 . THR 147 147 ? A -2.49132 -12.56153 0.45749 1 1 A THR 98.920 1 +ATOM 1171 C CG2 . THR 147 147 ? A -0.91142 -13.42515 2.04930 1 1 A THR 98.920 1 +ATOM 1172 N N . MET 148 148 ? A 0.06452 -10.29107 -0.97149 1 1 A MET 98.830 1 +ATOM 1173 C CA . MET 148 148 ? A 0.06280 -9.56140 -2.22334 1 1 A MET 98.830 1 +ATOM 1174 C C . MET 148 148 ? A -0.01255 -10.53933 -3.39335 1 1 A MET 98.830 1 +ATOM 1175 O O . MET 148 148 ? A 0.63844 -11.58995 -3.34588 1 1 A MET 98.830 1 +ATOM 1176 C CB . MET 148 148 ? A 1.32445 -8.72489 -2.34249 1 1 A MET 98.830 1 +ATOM 1177 C CG . MET 148 148 ? A 1.42230 -7.89576 -3.58674 1 1 A MET 98.830 1 +ATOM 1178 S SD . MET 148 148 ? A 2.82934 -6.76038 -3.57821 1 1 A MET 98.830 1 +ATOM 1179 C CE . MET 148 148 ? A 4.17582 -7.79589 -3.12386 1 1 A MET 98.830 1 +ATOM 1180 N N . GLN 149 149 ? A -0.78802 -10.20501 -4.40126 1 1 A GLN 98.560 1 +ATOM 1181 C CA . GLN 149 149 ? A -0.82362 -10.94365 -5.64908 1 1 A GLN 98.560 1 +ATOM 1182 C C . GLN 149 149 ? A -0.39643 -10.01924 -6.77557 1 1 A GLN 98.560 1 +ATOM 1183 O O . GLN 149 149 ? A -0.92476 -8.92015 -6.88609 1 1 A GLN 98.560 1 +ATOM 1184 C CB . GLN 149 149 ? A -2.23827 -11.48216 -5.91812 1 1 A GLN 98.560 1 +ATOM 1185 C CG . GLN 149 149 ? A -2.73926 -12.47988 -4.88041 1 1 A GLN 98.560 1 +ATOM 1186 C CD . GLN 149 149 ? A -3.22331 -11.82649 -3.61078 1 1 A GLN 98.560 1 +ATOM 1187 O OE1 . GLN 149 149 ? A -3.99955 -10.86297 -3.66921 1 1 A GLN 98.560 1 +ATOM 1188 N NE2 . GLN 149 149 ? A -2.76643 -12.28830 -2.45715 1 1 A GLN 98.560 1 +ATOM 1189 N N . PHE 150 150 ? A 0.52342 -10.44065 -7.55607 1 1 A PHE 98.570 1 +ATOM 1190 C CA . PHE 150 150 ? A 1.03672 -9.66799 -8.66672 1 1 A PHE 98.570 1 +ATOM 1191 C C . PHE 150 150 ? A 0.07312 -9.74892 -9.82392 1 1 A PHE 98.570 1 +ATOM 1192 O O . PHE 150 150 ? A -0.48303 -10.79155 -10.09510 1 1 A PHE 98.570 1 +ATOM 1193 C CB . PHE 150 150 ? A 2.41466 -10.14606 -9.05832 1 1 A PHE 98.570 1 +ATOM 1194 C CG . PHE 150 150 ? A 3.40956 -9.96496 -7.96642 1 1 A PHE 98.570 1 +ATOM 1195 C CD1 . PHE 150 150 ? A 3.50249 -10.85769 -6.93148 1 1 A PHE 98.570 1 +ATOM 1196 C CD2 . PHE 150 150 ? A 4.22387 -8.85613 -7.92547 1 1 A PHE 98.570 1 +ATOM 1197 C CE1 . PHE 150 150 ? A 4.38773 -10.67683 -5.88242 1 1 A PHE 98.570 1 +ATOM 1198 C CE2 . PHE 150 150 ? A 5.12231 -8.66591 -6.89163 1 1 A PHE 98.570 1 +ATOM 1199 C CZ . PHE 150 150 ? A 5.19222 -9.57255 -5.88188 1 1 A PHE 98.570 1 +ATOM 1200 N N . VAL 151 151 ? A -0.14083 -8.63272 -10.49158 1 1 A VAL 98.110 1 +ATOM 1201 C CA . VAL 151 151 ? A -1.07818 -8.51413 -11.59498 1 1 A VAL 98.110 1 +ATOM 1202 C C . VAL 151 151 ? A -0.32710 -8.10986 -12.85871 1 1 A VAL 98.110 1 +ATOM 1203 O O . VAL 151 151 ? A 0.57037 -7.24457 -12.79310 1 1 A VAL 98.110 1 +ATOM 1204 C CB . VAL 151 151 ? A -2.15392 -7.46405 -11.25450 1 1 A VAL 98.110 1 +ATOM 1205 C CG1 . VAL 151 151 ? A -3.10630 -7.26663 -12.41896 1 1 A VAL 98.110 1 +ATOM 1206 C CG2 . VAL 151 151 ? A -2.92690 -7.87830 -10.02184 1 1 A VAL 98.110 1 +ATOM 1207 N N . SER 152 152 ? A -0.65359 -8.66793 -14.01803 1 1 A SER 95.240 1 +ATOM 1208 C CA . SER 152 152 ? A -0.09186 -8.24936 -15.28429 1 1 A SER 95.240 1 +ATOM 1209 C C . SER 152 152 ? A -0.38093 -6.76052 -15.49967 1 1 A SER 95.240 1 +ATOM 1210 O O . SER 152 152 ? A -1.26624 -6.19732 -14.86434 1 1 A SER 95.240 1 +ATOM 1211 C CB . SER 152 152 ? A -0.67870 -9.04418 -16.42836 1 1 A SER 95.240 1 +ATOM 1212 O OG . SER 152 152 ? A -0.38728 -10.42175 -16.28940 1 1 A SER 95.240 1 +ATOM 1213 N N . SER 153 153 ? A 0.37385 -6.14801 -16.36173 1 1 A SER 77.090 1 +ATOM 1214 C CA . SER 153 153 ? A 0.18192 -4.75363 -16.63383 1 1 A SER 77.090 1 +ATOM 1215 C C . SER 153 153 ? A -1.17413 -4.49959 -17.23304 1 1 A SER 77.090 1 +ATOM 1216 O O . SER 153 153 ? A -1.82901 -3.53162 -16.91461 1 1 A SER 77.090 1 +ATOM 1217 C CB . SER 153 153 ? A 1.27981 -4.24577 -17.55792 1 1 A SER 77.090 1 +ATOM 1218 O OG . SER 153 153 ? A 1.35482 -5.07496 -18.70364 1 1 A SER 77.090 1 +HETATM 1219 C C53 . LIG . 1 ? B 2.84392 -13.33304 -0.41598 1 2 B LIG 24.770 1 +HETATM 1220 C C46 . LIG . 1 ? B 4.05271 -12.47614 -0.66796 1 2 B LIG 24.770 1 +HETATM 1221 C C36 . LIG . 1 ? B 3.90977 -11.06952 -0.74389 1 2 B LIG 24.770 1 +HETATM 1222 C C39 . LIG . 1 ? B 5.05191 -10.24938 -0.96486 1 2 B LIG 24.770 1 +HETATM 1223 C C48 . LIG . 1 ? B 6.32900 -10.85204 -1.07328 1 2 B LIG 24.770 1 +HETATM 1224 C C45 . LIG . 1 ? B 6.45099 -12.24959 -1.02949 1 2 B LIG 24.770 1 +HETATM 1225 C C37 . LIG . 1 ? B 5.33700 -13.05005 -0.84062 1 2 B LIG 24.770 1 +HETATM 1226 N N51 . LIG . 1 ? B 7.78158 -12.55481 -1.22903 1 2 B LIG 24.770 1 +HETATM 1227 C C29 . LIG . 1 ? B 8.51351 -11.45353 -1.37690 1 2 B LIG 24.770 1 +HETATM 1228 O O22 . LIG . 1 ? B 9.72615 -11.39458 -1.57927 1 2 B LIG 24.770 1 +HETATM 1229 C C54 . LIG . 1 ? B 7.64673 -10.20755 -1.33367 1 2 B LIG 24.770 1 +HETATM 1230 C C49 . LIG . 1 ? B 8.03475 -9.47420 -0.12324 1 2 B LIG 24.770 1 +HETATM 1231 C C30 . LIG . 1 ? B 7.24130 -8.60406 0.58576 1 2 B LIG 24.770 1 +HETATM 1232 N N23 . LIG . 1 ? B 7.92516 -8.13021 1.61132 1 2 B LIG 24.770 1 +HETATM 1233 N N52 . LIG . 1 ? B 9.16833 -8.60912 1.53384 1 2 B LIG 24.770 1 +HETATM 1234 C C50 . LIG . 1 ? B 9.27630 -9.38314 0.47611 1 2 B LIG 24.770 1 +HETATM 1235 C C47 . LIG . 1 ? B 7.77112 -9.38300 -2.58829 1 2 B LIG 24.770 1 +HETATM 1236 C C38 . LIG . 1 ? B 7.66493 -9.92285 -3.86452 1 2 B LIG 24.770 1 +HETATM 1237 C C43 . LIG . 1 ? B 7.78508 -9.21059 -5.05161 1 2 B LIG 24.770 1 +HETATM 1238 C C44 . LIG . 1 ? B 7.64496 -9.84158 -6.37117 1 2 B LIG 24.770 1 +HETATM 1239 C C35 . LIG . 1 ? B 7.58557 -9.00574 -7.51343 1 2 B LIG 24.770 1 +HETATM 1240 C C32 . LIG . 1 ? B 7.43733 -9.53436 -8.75695 1 2 B LIG 24.770 1 +HETATM 1241 C C41 . LIG . 1 ? B 7.33686 -10.89459 -8.93270 1 2 B LIG 24.770 1 +HETATM 1242 C C27 . LIG . 1 ? B 7.17368 -11.42347 -10.32585 1 2 B LIG 24.770 1 +HETATM 1243 O O20 . LIG . 1 ? B 6.92354 -12.59199 -10.51817 1 2 B LIG 24.770 1 +HETATM 1244 O O24 . LIG . 1 ? B 7.26266 -10.62312 -11.30770 1 2 B LIG 24.770 1 +HETATM 1245 C C33 . LIG . 1 ? B 7.40561 -11.72950 -7.86788 1 2 B LIG 24.770 1 +HETATM 1246 C C42 . LIG . 1 ? B 7.54926 -11.24312 -6.60991 1 2 B LIG 24.770 1 +HETATM 1247 C C28 . LIG . 1 ? B 7.62027 -12.21883 -5.47224 1 2 B LIG 24.770 1 +HETATM 1248 O O21 . LIG . 1 ? B 8.69765 -12.34953 -4.84133 1 2 B LIG 24.770 1 +HETATM 1249 O O25 . LIG . 1 ? B 6.60457 -12.89058 -5.19672 1 2 B LIG 24.770 1 +HETATM 1250 C C34 . LIG . 1 ? B 8.03174 -7.89566 -5.01661 1 2 B LIG 24.770 1 +HETATM 1251 C C31 . LIG . 1 ? B 8.14369 -7.28488 -3.83283 1 2 B LIG 24.770 1 +HETATM 1252 C C40 . LIG . 1 ? B 8.02555 -7.98146 -2.63128 1 2 B LIG 24.770 1 +HETATM 1253 O O26 . LIG . 1 ? B 8.14358 -7.32356 -1.52441 1 2 B LIG 24.770 1 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +# +loop_ +_ma_qa_metric.id +_ma_qa_metric.name +_ma_qa_metric.description +_ma_qa_metric.type +_ma_qa_metric.mode +_ma_qa_metric.type_other_details +_ma_qa_metric.software_group_id +1 pLDDT 'Predicted lddt' pLDDT local . . +# +# +loop_ +_ma_qa_metric_local.ordinal_id +_ma_qa_metric_local.model_id +_ma_qa_metric_local.label_asym_id +_ma_qa_metric_local.label_seq_id +_ma_qa_metric_local.label_comp_id +_ma_qa_metric_local.metric_id +_ma_qa_metric_local.metric_value +1 1 A 1 ALA 1 0.905 +2 1 A 2 PRO 1 0.952 +3 1 A 3 VAL 1 0.987 +4 1 A 4 ARG 1 0.984 +5 1 A 5 SER 1 0.987 +6 1 A 6 LEU 1 0.982 +7 1 A 7 ASN 1 0.990 +8 1 A 8 CYS 1 0.990 +9 1 A 9 THR 1 0.990 +10 1 A 10 LEU 1 0.990 +11 1 A 11 ARG 1 0.989 +12 1 A 12 ASP 1 0.989 +13 1 A 13 SER 1 0.976 +14 1 A 14 GLN 1 0.974 +15 1 A 15 GLN 1 0.987 +16 1 A 16 LYS 1 0.989 +17 1 A 17 SER 1 0.989 +18 1 A 18 LEU 1 0.989 +19 1 A 19 VAL 1 0.984 +20 1 A 20 MET 1 0.960 +21 1 A 21 SER 1 0.860 +22 1 A 22 GLY 1 0.897 +23 1 A 23 PRO 1 0.860 +24 1 A 24 TYR 1 0.919 +25 1 A 25 GLU 1 0.896 +26 1 A 26 LEU 1 0.952 +27 1 A 27 LYS 1 0.981 +28 1 A 28 ALA 1 0.989 +29 1 A 29 LEU 1 0.987 +30 1 A 30 HIS 1 0.989 +31 1 A 31 LEU 1 0.988 +32 1 A 32 GLN 1 0.977 +33 1 A 33 GLY 1 0.987 +34 1 A 34 GLN 1 0.987 +35 1 A 35 ASP 1 0.981 +36 1 A 36 MET 1 0.983 +37 1 A 37 GLU 1 0.972 +38 1 A 38 GLN 1 0.970 +39 1 A 39 GLN 1 0.985 +40 1 A 40 VAL 1 0.986 +41 1 A 41 VAL 1 0.989 +42 1 A 42 PHE 1 0.990 +43 1 A 43 SER 1 0.989 +44 1 A 44 MET 1 0.990 +45 1 A 45 SER 1 0.990 +46 1 A 46 PHE 1 0.990 +47 1 A 47 VAL 1 0.990 +48 1 A 48 GLN 1 0.987 +49 1 A 49 GLY 1 0.988 +50 1 A 50 GLU 1 0.974 +51 1 A 51 GLU 1 0.982 +52 1 A 52 SER 1 0.979 +53 1 A 53 ASN 1 0.980 +54 1 A 54 ASP 1 0.977 +55 1 A 55 LYS 1 0.977 +56 1 A 56 ILE 1 0.988 +57 1 A 57 PRO 1 0.990 +58 1 A 58 VAL 1 0.990 +59 1 A 59 ALA 1 0.990 +60 1 A 60 LEU 1 0.990 +61 1 A 61 GLY 1 0.990 +62 1 A 62 LEU 1 0.985 +63 1 A 63 LYS 1 0.986 +64 1 A 64 GLU 1 0.954 +65 1 A 65 LYS 1 0.972 +66 1 A 66 ASN 1 0.975 +67 1 A 67 LEU 1 0.983 +68 1 A 68 TYR 1 0.989 +69 1 A 69 LEU 1 0.989 +70 1 A 70 SER 1 0.980 +71 1 A 71 CYS 1 0.990 +72 1 A 72 VAL 1 0.988 +73 1 A 73 LEU 1 0.989 +74 1 A 74 LYS 1 0.973 +75 1 A 75 ASP 1 0.985 +76 1 A 76 ASP 1 0.986 +77 1 A 77 LYS 1 0.982 +78 1 A 78 PRO 1 0.988 +79 1 A 79 THR 1 0.976 +80 1 A 80 LEU 1 0.986 +81 1 A 81 GLN 1 0.980 +82 1 A 82 LEU 1 0.984 +83 1 A 83 GLU 1 0.986 +84 1 A 84 SER 1 0.981 +85 1 A 85 VAL 1 0.989 +86 1 A 86 ASP 1 0.989 +87 1 A 87 PRO 1 0.975 +88 1 A 88 LYS 1 0.984 +89 1 A 89 ASN 1 0.987 +90 1 A 90 TYR 1 0.989 +91 1 A 91 PRO 1 0.987 +92 1 A 92 LYS 1 0.989 +93 1 A 93 LYS 1 0.988 +94 1 A 94 LYS 1 0.989 +95 1 A 95 MET 1 0.990 +96 1 A 96 GLU 1 0.990 +97 1 A 97 LYS 1 0.990 +98 1 A 98 ARG 1 0.990 +99 1 A 99 PHE 1 0.990 +100 1 A 100 VAL 1 0.990 +101 1 A 101 PHE 1 0.990 +102 1 A 102 ASN 1 0.989 +103 1 A 103 LYS 1 0.990 +104 1 A 104 ILE 1 0.987 +105 1 A 105 GLU 1 0.984 +106 1 A 106 ILE 1 0.963 +107 1 A 107 ASN 1 0.964 +108 1 A 108 ASN 1 0.968 +109 1 A 109 LYS 1 0.978 +110 1 A 110 LEU 1 0.988 +111 1 A 111 GLU 1 0.986 +112 1 A 112 PHE 1 0.990 +113 1 A 113 GLU 1 0.988 +114 1 A 114 SER 1 0.990 +115 1 A 115 ALA 1 0.990 +116 1 A 116 GLN 1 0.990 +117 1 A 117 PHE 1 0.989 +118 1 A 118 PRO 1 0.976 +119 1 A 119 ASN 1 0.977 +120 1 A 120 TRP 1 0.987 +121 1 A 121 TYR 1 0.988 +122 1 A 122 ILE 1 0.989 +123 1 A 123 SER 1 0.988 +124 1 A 124 THR 1 0.988 +125 1 A 125 SER 1 0.983 +126 1 A 126 GLN 1 0.978 +127 1 A 127 ALA 1 0.983 +128 1 A 128 GLU 1 0.980 +129 1 A 129 ASN 1 0.978 +130 1 A 130 MET 1 0.983 +131 1 A 131 PRO 1 0.977 +132 1 A 132 VAL 1 0.988 +133 1 A 133 PHE 1 0.983 +134 1 A 134 LEU 1 0.988 +135 1 A 135 GLY 1 0.987 +136 1 A 136 GLY 1 0.964 +137 1 A 137 THR 1 0.815 +138 1 A 138 LYS 1 0.878 +139 1 A 139 GLY 1 0.864 +140 1 A 140 GLY 1 0.896 +141 1 A 141 GLN 1 0.921 +142 1 A 142 ASP 1 0.959 +143 1 A 143 ILE 1 0.986 +144 1 A 144 THR 1 0.987 +145 1 A 145 ASP 1 0.983 +146 1 A 146 PHE 1 0.989 +147 1 A 147 THR 1 0.989 +148 1 A 148 MET 1 0.988 +149 1 A 149 GLN 1 0.986 +150 1 A 150 PHE 1 0.986 +151 1 A 151 VAL 1 0.981 +152 1 A 152 SER 1 0.952 +153 1 A 153 SER 1 0.771 +154 1 B 1 LIG 1 0.248 +# diff --git a/tests/test_data/eval/fingerprints/ligands_per_system.parquet b/tests/test_data/eval/fingerprints/ligands_per_system.parquet deleted file mode 100644 index 45ee1ef52..000000000 Binary files a/tests/test_data/eval/fingerprints/ligands_per_system.parquet and /dev/null differ diff --git a/tests/test_data/eval/index/annotation_table.parquet b/tests/test_data/eval/index/annotation_table.parquet deleted file mode 100644 index a292c4706..000000000 Binary files a/tests/test_data/eval/index/annotation_table.parquet and /dev/null differ diff --git a/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf b/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf deleted file mode 100644 index c0bb9dca4..000000000 --- a/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf +++ /dev/null @@ -1,75 +0,0 @@ - - RDKit 3D - - 34 35 0 0 0 0 0 0 0 0999 V2000 - 12.5922 -18.9532 9.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6648 -17.7606 9.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4651 -17.8150 10.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5283 -18.6410 10.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3505 -16.9640 12.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2300 -15.9694 12.0763 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.5157 -16.0574 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2205 -15.4191 10.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1286 -14.0257 10.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9090 -13.3928 10.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7317 -14.1014 10.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8014 -15.4650 10.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0406 -16.1097 10.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7809 -14.6677 12.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6002 -14.1651 11.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5659 -13.9072 13.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7700 -14.3957 14.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0411 -13.1614 15.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5017 -12.0336 14.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9163 -12.5799 13.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.6082 -12.5162 15.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8702 -13.5038 16.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9964 -11.2499 15.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3701 -10.9550 16.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.1916 -10.3978 15.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1202 -11.3284 14.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3452 -10.7266 13.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4798 -12.0835 13.2715 S 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0493 -11.8778 11.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2410 -12.8613 10.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3492 -10.5669 11.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4020 -10.0346 17.4281 B 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2765 -9.9947 18.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7325 -9.7517 18.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 3 4 2 0 - 3 5 1 0 - 5 6 1 0 - 6 7 1 6 - 7 8 1 0 - 8 9 2 0 - 9 10 1 0 - 10 11 2 0 - 11 12 1 0 - 12 13 2 0 - 6 14 1 0 - 14 15 2 0 - 14 16 1 0 - 16 17 1 0 - 17 18 1 0 - 18 19 1 0 - 19 20 1 0 - 20 21 1 1 - 21 22 2 0 - 21 23 1 0 - 23 24 1 0 - 24 25 1 6 - 25 26 1 0 - 26 27 1 0 - 27 28 1 0 - 28 29 1 0 - 29 30 2 0 - 29 31 1 0 - 24 32 1 0 - 32 33 1 0 - 32 34 1 0 - 13 8 1 0 - 20 16 1 0 -M END -$$$$ diff --git a/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1_named.sdf b/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1_named.sdf deleted file mode 100644 index da87d196e..000000000 --- a/tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1_named.sdf +++ /dev/null @@ -1,75 +0,0 @@ -ligand_pose_0 - RDKit 3D - - 34 35 0 0 0 0 0 0 0 0999 V2000 - 12.5922 -18.9532 9.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6648 -17.7606 9.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4651 -17.8150 10.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5283 -18.6410 10.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3505 -16.9640 12.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2300 -15.9694 12.0763 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.5157 -16.0574 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2205 -15.4191 10.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1286 -14.0257 10.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9090 -13.3928 10.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7317 -14.1014 10.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8014 -15.4650 10.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0406 -16.1097 10.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7809 -14.6677 12.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6002 -14.1651 11.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5659 -13.9072 13.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7700 -14.3957 14.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0411 -13.1614 15.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5017 -12.0336 14.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9163 -12.5799 13.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.6082 -12.5162 15.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8702 -13.5038 16.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9964 -11.2499 15.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3701 -10.9550 16.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.1916 -10.3978 15.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1202 -11.3284 14.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3452 -10.7266 13.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4798 -12.0835 13.2715 S 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0493 -11.8778 11.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2410 -12.8613 10.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3492 -10.5669 11.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4020 -10.0346 17.4281 B 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2765 -9.9947 18.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7325 -9.7517 18.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 3 4 2 0 - 3 5 1 0 - 5 6 1 0 - 6 7 1 6 - 7 8 1 0 - 8 9 2 0 - 9 10 1 0 - 10 11 2 0 - 11 12 1 0 - 12 13 2 0 - 6 14 1 0 - 14 15 2 0 - 14 16 1 0 - 16 17 1 0 - 17 18 1 0 - 18 19 1 0 - 19 20 1 0 - 20 21 1 1 - 21 22 2 0 - 21 23 1 0 - 23 24 1 0 - 24 25 1 6 - 25 26 1 0 - 26 27 1 0 - 27 28 1 0 - 28 29 1 0 - 29 30 2 0 - 29 31 1 0 - 24 32 1 0 - 32 33 1 0 - 32 34 1 0 - 13 8 1 0 - 20 16 1 0 -M END -$$$$ diff --git a/tests/test_data/eval/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf b/tests/test_data/eval/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf deleted file mode 100644 index e5afbb761..000000000 --- a/tests/test_data/eval/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf +++ /dev/null @@ -1,33 +0,0 @@ - - RDKit 3D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - 14.3900 41.2165 36.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7868 40.6349 37.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8499 41.1096 38.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1217 39.3999 38.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2344 38.3620 37.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9642 37.1961 37.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0642 36.2278 36.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4360 36.4044 35.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7096 37.5577 35.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0579 37.7548 33.8781 N 0 0 0 0 0 4 0 0 0 0 0 0 - 12.6538 38.8966 33.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8940 36.6896 33.0293 O 0 0 0 0 0 1 0 0 0 0 0 0 - 13.6068 38.5386 36.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 - 4 5 1 0 - 5 6 2 0 - 6 7 1 0 - 7 8 2 0 - 8 9 1 0 - 9 10 1 0 - 10 11 2 0 - 10 12 1 0 - 9 13 2 0 - 13 5 1 0 -M CHG 2 10 1 12 -1 -M END -$$$$ diff --git a/tests/test_data/eval/predictions.csv b/tests/test_data/eval/predictions.csv deleted file mode 100644 index 4048ab716..000000000 --- a/tests/test_data/eval/predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -id,reference_system_id,receptor_file,rank,confidence,ligand_file -1ai5__1__1.A_1.B__1.D,1ai5__1__1.A_1.B__1.D,,1,1.0,tests/test_data/eval/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf -1a3b__1__1.B__1.D,1a3b__1__1.B__1.D,,1,1.0,tests/test_data/eval/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf diff --git a/tests/test_data/eval/results.csv b/tests/test_data/eval/results.csv deleted file mode 100644 index 5d859605d..000000000 --- a/tests/test_data/eval/results.csv +++ /dev/null @@ -1,6 +0,0 @@ -Subset,No. systems,Top n,Success Rate (%),Median RMSD,Stdev RMSD,Mean lDDT-PLI,Stdev lDDT-PLI -all,2,1,50.0,2.6411634035685183,1.0239794879969462,0.6844228286926055,0.17372764152683012 -novel_pocket_pli,2,1,50.0,2.6411634035685183,1.0239794879969462,0.6844228286926055,0.17372764152683012 -novel_ligand,2,1,50.0,2.6411634035685183,1.0239794879969462,0.6844228286926055,0.17372764152683012 -novel_protein,2,1,50.0,2.6411634035685183,1.0239794879969462,0.6844228286926055,0.17372764152683012 -novel_all,2,1,50.0,2.6411634035685183,1.0239794879969462,0.6844228286926055,0.17372764152683012 diff --git a/tests/test_data/eval/scores/search_db=holo/small_score.parquet b/tests/test_data/eval/scores/search_db=holo/small_score.parquet deleted file mode 100644 index e9c5ca027..000000000 Binary files a/tests/test_data/eval/scores/search_db=holo/small_score.parquet and /dev/null differ diff --git a/tests/test_data/eval/splits/split.parquet b/tests/test_data/eval/splits/split.parquet deleted file mode 100644 index b37043444..000000000 Binary files a/tests/test_data/eval/splits/split.parquet and /dev/null differ diff --git a/tests/test_data/eval/systems/a3.zip b/tests/test_data/eval/systems/a3.zip deleted file mode 100644 index 09ba9a24f..000000000 Binary files a/tests/test_data/eval/systems/a3.zip and /dev/null differ diff --git a/tests/test_data/eval/systems/ai.zip b/tests/test_data/eval/systems/ai.zip deleted file mode 100644 index 7f4d79ed5..000000000 Binary files a/tests/test_data/eval/systems/ai.zip and /dev/null differ diff --git a/tests/test_data/interfaces/SOURCE.md b/tests/test_data/interfaces/SOURCE.md new file mode 100644 index 000000000..d1989d4e6 --- /dev/null +++ b/tests/test_data/interfaces/SOURCE.md @@ -0,0 +1,11 @@ +# Protein-interface regression structures + +The compressed NextGen mmCIF files in this directory were copied from the +sibling Pinder test fixtures. They originate from the RCSB PDB archive and +cover monomers, homo- and heteromeric interfaces, label/auth chain-ID +differences, symmetry-related interfaces, and biological assemblies ranging +from selectively expanded chains to hundreds of chain instances. + +- Pinder fixture source: https://github.com/pinder-org/pinder/tree/main/tests/test_data/pinder_data/nextgen_rcsb +- Structure source: https://www.rcsb.org/ +- RCSB PDB data usage: https://www.rcsb.org/pages/policies diff --git a/tests/test_data/interfaces/a7/pdb_00002a79/pdb_00002a79_xyz-enrich.cif.gz b/tests/test_data/interfaces/a7/pdb_00002a79/pdb_00002a79_xyz-enrich.cif.gz new file mode 100644 index 000000000..fcb10a7c5 Binary files /dev/null and b/tests/test_data/interfaces/a7/pdb_00002a79/pdb_00002a79_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz b/tests/test_data/interfaces/bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz new file mode 100644 index 000000000..7fd314a3c Binary files /dev/null and b/tests/test_data/interfaces/bd/pdb_00007bdu/pdb_00007bdu_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/bo/pdb_00001bo0/pdb_00001bo0_xyz-enrich.cif.gz b/tests/test_data/interfaces/bo/pdb_00001bo0/pdb_00001bo0_xyz-enrich.cif.gz new file mode 100644 index 000000000..881ccffea Binary files /dev/null and b/tests/test_data/interfaces/bo/pdb_00001bo0/pdb_00001bo0_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz b/tests/test_data/interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz new file mode 100644 index 000000000..bd03ac107 Binary files /dev/null and b/tests/test_data/interfaces/cm/pdb_00007cm8/pdb_00007cm8_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz b/tests/test_data/interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz new file mode 100644 index 000000000..a94358777 Binary files /dev/null and b/tests/test_data/interfaces/cm/pdb_00007cma/pdb_00007cma_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/km/pdb_00007kmx/pdb_00007kmx_xyz-enrich.cif.gz b/tests/test_data/interfaces/km/pdb_00007kmx/pdb_00007kmx_xyz-enrich.cif.gz new file mode 100644 index 000000000..a67118486 Binary files /dev/null and b/tests/test_data/interfaces/km/pdb_00007kmx/pdb_00007kmx_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/ns/pdb_00007nsg/pdb_00007nsg_xyz-enrich.cif.gz b/tests/test_data/interfaces/ns/pdb_00007nsg/pdb_00007nsg_xyz-enrich.cif.gz new file mode 100644 index 000000000..f5fad09d7 Binary files /dev/null and b/tests/test_data/interfaces/ns/pdb_00007nsg/pdb_00007nsg_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/rw/pdb_00006rw4/pdb_00006rw4_xyz-enrich.cif.gz b/tests/test_data/interfaces/rw/pdb_00006rw4/pdb_00006rw4_xyz-enrich.cif.gz new file mode 100644 index 000000000..7b08fe09e Binary files /dev/null and b/tests/test_data/interfaces/rw/pdb_00006rw4/pdb_00006rw4_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/ww/pdb_00004wwi/pdb_00004wwi_xyz-enrich.cif.gz b/tests/test_data/interfaces/ww/pdb_00004wwi/pdb_00004wwi_xyz-enrich.cif.gz new file mode 100644 index 000000000..62a8f0074 Binary files /dev/null and b/tests/test_data/interfaces/ww/pdb_00004wwi/pdb_00004wwi_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/ww/pdb_00006wwe/pdb_00006wwe_xyz-enrich.cif.gz b/tests/test_data/interfaces/ww/pdb_00006wwe/pdb_00006wwe_xyz-enrich.cif.gz new file mode 100644 index 000000000..4f97bb2f8 Binary files /dev/null and b/tests/test_data/interfaces/ww/pdb_00006wwe/pdb_00006wwe_xyz-enrich.cif.gz differ diff --git a/tests/test_data/interfaces/y2/pdb_00002y26/pdb_00002y26_xyz-enrich.cif.gz b/tests/test_data/interfaces/y2/pdb_00002y26/pdb_00002y26_xyz-enrich.cif.gz new file mode 100644 index 000000000..7b9e7697a Binary files /dev/null and b/tests/test_data/interfaces/y2/pdb_00002y26/pdb_00002y26_xyz-enrich.cif.gz differ diff --git a/tests/test_data/mini_all_entries.json b/tests/test_data/mini_all_entries.json deleted file mode 100644 index a9c18b75a..000000000 --- a/tests/test_data/mini_all_entries.json +++ /dev/null @@ -1 +0,0 @@ -[ { "pdb_id": "1fbz", "release_date": "2000-07-17", "oligomeric_state": "monomeric", "determination_method": "X-RAY DIFFRACTION", "keywords": "TRANSFERASE", "pH": null, "resolution": 2.4, "chains": { "A": { "asym_id": "A", "auth_id": "A", "entity_id": "1", "chain_type_str": "polypeptide(L)", "residues": { "1": { "chain": "A", "index": 0, "number": 1, "auth_number": "1", "one_letter_code": "E", "name": "GLU", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 23.19625, "unknown_residue": false, "atom_count": 8, "unknown_atom_count": 0, "heavy_atom_count": 5, "num_unresolved_heavy_atoms": 5, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": false, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "2": { "chain": "A", "index": 1, "number": 2, "auth_number": "2", "one_letter_code": "P", "name": "PRO", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 41.895714285714284, "unknown_residue": false, "atom_count": 7, "unknown_atom_count": 0, "heavy_atom_count": 7, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "3": { "chain": "A", "index": 2, "number": 3, "auth_number": "3", "one_letter_code": "E", "name": "GLU", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 42.551, "unknown_residue": false, "atom_count": 10, "unknown_atom_count": 0, "heavy_atom_count": 9, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "4": { "chain": "A", "index": 3, "number": 4, "auth_number": "4", "one_letter_code": "P", "name": "PRO", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 29.82428571428571, "unknown_residue": false, "atom_count": 7, "unknown_atom_count": 0, "heavy_atom_count": 7, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "5": { "chain": "A", "index": 4, "number": 5, "auth_number": "5", "one_letter_code": "W", "name": "TRP", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 17.56875, "unknown_residue": false, "atom_count": 16, "unknown_atom_count": 0, "heavy_atom_count": 14, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "6": { "chain": "A", "index": 5, "number": 6, "auth_number": "6", "one_letter_code": "F", "name": "PHE", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 17.859166666666667, "unknown_residue": false, "atom_count": 12, "unknown_atom_count": 0, "heavy_atom_count": 11, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "7": { "chain": "A", "index": 6, "number": 7, "auth_number": "7", "one_letter_code": "F", "name": "PHE", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 26.239166666666666, "unknown_residue": false, "atom_count": 12, "unknown_atom_count": 0, "heavy_atom_count": 11, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "8": { "chain": "A", "index": 7, "number": 8, "auth_number": "8", "one_letter_code": "K", "name": "LYS", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 19.45615384615385, "unknown_residue": false, "atom_count": 13, "unknown_atom_count": 0, "heavy_atom_count": 9, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "9": { "chain": "A", "index": 8, "number": 9, "auth_number": "9", "one_letter_code": "N", "name": "ASN", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 16.627272727272725, "unknown_residue": false, "atom_count": 11, "unknown_atom_count": 0, "heavy_atom_count": 8, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "10": { "chain": "A", "index": 9, "number": 10, "auth_number": "10", "one_letter_code": "L", "name": "LEU", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 17.801111111111112, "unknown_residue": false, "atom_count": 9, "unknown_atom_count": 0, "heavy_atom_count": 8, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "11": { "chain": "A", "index": 10, "number": 11, "auth_number": "11", "one_letter_code": "S", "name": "SER", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 17.3325, "unknown_residue": false, "atom_count": 8, "unknown_atom_count": 0, "heavy_atom_count": 6, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "12": { "chain": "A", "index": 11, "number": 12, "auth_number": "12", "one_letter_code": "R", "name": "ARG", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 25.517058823529414, "unknown_residue": false, "atom_count": 17, "unknown_atom_count": 0, "heavy_atom_count": 11, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "13": { "chain": "A", "index": 12, "number": 13, "auth_number": "13", "one_letter_code": "K", "name": "LYS", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 20.77153846153846, "unknown_residue": false, "atom_count": 13, "unknown_atom_count": 0, "heavy_atom_count": 9, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "14": { "chain": "A", "index": 13, "number": 14, "auth_number": "14", "one_letter_code": "D", "name": "ASP", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 22.197777777777777, "unknown_residue": false, "atom_count": 9, "unknown_atom_count": 0, "heavy_atom_count": 8, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "15": { "chain": "A", "index": 14, "number": 15, "auth_number": "15", "one_letter_code": "A", "name": "ALA", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 18.97, "unknown_residue": false, "atom_count": 6, "unknown_atom_count": 0, "heavy_atom_count": 5, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "16": { "chain": "A", "index": 15, "number": 16, "auth_number": "16", "one_letter_code": "E", "name": "GLU", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 20.028, "unknown_residue": false, "atom_count": 10, "unknown_atom_count": 0, "heavy_atom_count": 9, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "17": { "chain": "A", "index": 16, "number": 17, "auth_number": "17", "one_letter_code": "R", "name": "ARG", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 24.811764705882354, "unknown_residue": false, "atom_count": 17, "unknown_atom_count": 0, "heavy_atom_count": 11, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "18": { "chain": "A", "index": 17, "number": 18, "auth_number": "18", "one_letter_code": "Q", "name": "GLN", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 19.25583333333333, "unknown_residue": false, "atom_count": 12, "unknown_atom_count": 0, "heavy_atom_count": 9, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "19": { "chain": "A", "index": 18, "number": 19, "auth_number": "19", "one_letter_code": "L", "name": "LEU", "chem_type": "A", "validation": { "altcode": ".", "inscode": "?", "rsr": NaN, "rsrz": NaN, "rscc": NaN, "average_occupancy": 1.0, "average_b_factor": 19.423333333333332, "unknown_residue": false, "atom_count": 9, "unknown_atom_count": 0, "heavy_atom_count": 8, "num_unresolved_heavy_atoms": 0, "is_outlier": { "geometry": false, "density": false, "chirality": false, "clashes": false }, "is_atom_count_consistent": true, "has_clashing_partial_occupancy_atoms": false, "alt_count": 1 } }, "20": { "chain": "A", "index": 19, "number": 20, "auth_number": "20", "one_letter_code": "L", "name": 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"volume_overlap_inorganic_cofactors": NaN, "volume_overlap_waters": NaN, "kabsch_rmsd": 2.412626388678268e-6 }, "unique_ccd_code": "GPP", "waters": {} } ], "ligand_validation": { "num_residues": 1, "num_processed_residues": 1, "percent_processed_residues": 100.0, "average_rsr": 0.416, "average_rsrz": NaN, "average_rscc": 0.786, "average_occupancy": 0.33, "percent_rsr_under_threshold": 0.0, "percent_rscc_over_threshold": 0.0, "percent_occupancy_over_threshold": 0.0, "average_b_factor": 52.836842105263166, "unknown_residue_count": 0, "atom_count": 19, "heavy_atom_count": 19, "num_unresolved_heavy_atoms": 0, "max_alt_count": 1, "percent_outliers": { "geometry": 0.0, "density": 0.0, "chirality": 0.0, "clashes": 0.0 } }, "pocket_validation": { "num_residues": 34, "num_processed_residues": 34, "percent_processed_residues": 100.0, "average_rsr": 0.1505, "average_rsrz": -0.8412058823529411, "average_rscc": 0.9764411764705881, "average_occupancy": 1.0, "percent_rsr_under_threshold": 100.0, 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131 ] }, "neighboring_ligands": [], "interacting_residues": { "3.A": [ 130, 131 ] }, "interacting_ligands": [], "interactions": { "3.A": { "130": [ "type:hydrogen_bonds__protisdon:True__sidechain:False" ], "131": [ "type:hydrogen_bonds__protisdon:True__sidechain:False" ] } }, "neighboring_residue_threshold": 6.0, "neighboring_ligand_threshold": 4.0, "num_neighboring_ppi_atoms_within_4A_of_gap": 0, "num_neighboring_ppi_atoms_within_8A_of_gap": 0, "num_missing_ppi_interface_residues": 0, "num_pli_atoms_within_4A_of_gap": 0, "num_pli_atoms_within_8A_of_gap": 0, "num_missing_pli_interface_residues": 0, "num_unresolved_heavy_atoms": 0, "qed": 0.3814944322102413, "is_ion": false, "is_lipinski": true, "is_fragment": true, "is_oligo": false, "is_cofactor": false, "in_artifact_list": true, "is_artifact": true, "is_other": false, "is_invalid": false, "posebusters_result": {}, "unique_ccd_code": "CRY", "waters": {} } ], "ligand_validation": { "num_residues": 1, "num_processed_residues": 1, 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"max_alt_count": 1, "percent_outliers": { "geometry": 0.0, "density": 0.0, "chirality": 0.0, "clashes": 0.0 } }, "pass_criteria": false } }, "covalent_bonds": {"covale": [["103:PRO:A:109:O", "901:C6B:C:.:N4"], ["105:MET:A:111:N", "901:C6B:C:.:N3"]], "metalc": [["8:ASP:A:14:OD2", "900:ZN:B:.:ZN"]]}, "chain_to_seqres": { "A": "GSHMLEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKATK" }, "validation": { "resolution": 3.1, "rfree": 0.198, "r": 0.186, "clashscore": 5.67, "percent_rama_outliers": 0.64, "percent_rota_outliers": 3.36, "data_completeness": 100.0, "percent_RSRZ_outliers": 6.96, "atom_count": 1275, "molprobity": 1.708326581740916, "mean_b_factor": 55.133307055779674, "median_b_factor": 52.56999969482422, "pdbx_resolution": 3.1, "pdbx_reflns_resolution": 3.1, "meanI_over_sigI_obs": 2.3, "r_minus_rfree": 0.01200000000000001 }, "pass_criteria": true, "water_chains": [ "F" ] } ] diff --git a/tests/test_data/mini_score_dataset.parquet b/tests/test_data/mini_score_dataset.parquet deleted file mode 100644 index e8127832b..000000000 Binary files a/tests/test_data/mini_score_dataset.parquet and /dev/null differ diff --git a/tests/test_data/mini_score_seq_dataset.parquet b/tests/test_data/mini_score_seq_dataset.parquet deleted file mode 100644 index e324756d5..000000000 Binary files a/tests/test_data/mini_score_seq_dataset.parquet and /dev/null differ diff --git a/tests/test_data/mini_structure_checks_report.tsv b/tests/test_data/mini_structure_checks_report.tsv deleted file mode 100644 index 553422cbe..000000000 --- a/tests/test_data/mini_structure_checks_report.tsv +++ /dev/null @@ -1,5 +0,0 @@ -system_id ligand_instance ligand_asym_id ligand_is_rdkit_loadable ligand_is_rdkit_loadable_with_fix ligand_is_obabel_loadable ligand_is_obabel_loadable_with_rdkit_fix ligand_matches_smiles_atom_num ligand_positions_correct ligand_loadbable_via_biotite ligand_molvs_validation ligand_rdkit_validation complex_loadbable_via_biotite ligand_protein_neighbor_still_preserved_complex all_ligand_chains_present all_protein_chains_present -1fbz__1__1.A__1.C 1 C True True True True True True True [] [] True True True True -3fbp__1__1.A_1.B__1.C 1 C True True True True True True True [] [] True True True True -1fbh__1__1.A_1.B__1.E_1.F 1 E True True True True True True True [] [] True True True True -1fbh__1__1.A_1.B__1.E_1.F 1 F True True True True True True True [] [] True True True True diff --git a/tests/test_data/mini_system_files_new/1fbh__1__1.A_1.B__1.E_1.F/system.pdb b/tests/test_data/mini_system_files_new/1fbh__1__1.A_1.B__1.E_1.F/system.pdb deleted file mode 100644 index a3d54f1f2..000000000 --- a/tests/test_data/mini_system_files_new/1fbh__1__1.A_1.B__1.E_1.F/system.pdb +++ /dev/null @@ -1,6039 +0,0 @@ -ATOM 1 N ASP A 7 40.494 88.244 -12.397 1.00 83.57 N -ATOM 2 CA ASP A 7 40.292 89.649 -12.653 1.00 85.76 C -ATOM 3 C ASP A 7 41.720 90.129 -12.838 1.00 83.37 C -ATOM 4 O ASP A 7 42.614 89.521 -12.256 1.00 84.26 O -ATOM 5 CB ASP A 7 39.628 90.313 -11.441 1.00 90.00 C -ATOM 6 CG ASP A 7 39.382 91.814 -11.570 1.00 94.72 C -ATOM 7 OD1 ASP A 7 38.968 92.273 -12.641 1.00 97.28 O -ATOM 8 OD2 ASP A 7 39.610 92.519 -10.585 1.00 97.80 O -ATOM 9 N THR A 8 41.895 91.150 -13.654 1.00 80.58 N -ATOM 10 CA THR A 8 43.173 91.713 -14.024 1.00 75.63 C -ATOM 11 C THR A 8 43.615 92.814 -13.066 1.00 73.65 C -ATOM 12 O THR A 8 44.733 92.806 -12.552 1.00 75.77 O -ATOM 13 CB THR A 8 42.967 92.177 -15.470 1.00 76.03 C -ATOM 14 OG1 THR A 8 42.619 90.992 -16.184 1.00 74.65 O -ATOM 15 CG2 THR A 8 44.134 92.925 -16.055 1.00 76.60 C -ATOM 16 H THR A 8 41.129 91.553 -14.100 1.00 0.00 H -ATOM 17 HG1 THR A 8 42.787 91.114 -17.125 1.00 0.00 H -ATOM 18 N ASN A 9 42.752 93.794 -12.798 1.00 70.24 N -ATOM 19 CA ASN A 9 43.173 94.870 -11.924 1.00 68.89 C -ATOM 20 C ASN A 9 42.494 94.682 -10.590 1.00 64.82 C -ATOM 21 O ASN A 9 41.309 94.987 -10.430 1.00 64.92 O -ATOM 22 CB ASN A 9 42.792 96.244 -12.478 1.00 72.32 C -ATOM 23 CG ASN A 9 43.574 97.325 -11.755 1.00 75.17 C -ATOM 24 OD1 ASN A 9 44.799 97.371 -11.871 1.00 75.66 O -ATOM 25 ND2 ASN A 9 42.936 98.225 -11.030 1.00 78.82 N -ATOM 26 H ASN A 9 41.834 93.788 -13.131 1.00 0.00 H -ATOM 27 HD21 ASN A 9 43.469 98.855 -10.516 1.00 0.00 H -ATOM 28 HD22 ASN A 9 41.959 98.239 -11.006 1.00 0.00 H -ATOM 29 N ILE A 10 43.247 94.133 -9.649 1.00 60.15 N -ATOM 30 CA ILE A 10 42.727 93.857 -8.321 1.00 52.45 C -ATOM 31 C ILE A 10 43.262 94.891 -7.348 1.00 46.87 C -ATOM 32 O ILE A 10 44.459 95.176 -7.373 1.00 44.87 O -ATOM 33 CB ILE A 10 43.126 92.416 -7.853 1.00 52.84 C -ATOM 34 CG1 ILE A 10 44.395 91.874 -8.542 1.00 49.11 C -ATOM 35 CG2 ILE A 10 41.890 91.550 -8.087 1.00 57.20 C -ATOM 36 CD1 ILE A 10 44.804 90.433 -8.196 1.00 47.44 C -ATOM 37 H ILE A 10 44.208 94.029 -9.812 1.00 0.00 H -ATOM 38 N VAL A 11 42.430 95.529 -6.523 1.00 40.14 N -ATOM 39 CA VAL A 11 42.947 96.480 -5.550 1.00 32.82 C -ATOM 40 C VAL A 11 43.248 95.742 -4.256 1.00 28.15 C -ATOM 41 O VAL A 11 42.346 95.304 -3.541 1.00 28.73 O -ATOM 42 CB VAL A 11 41.927 97.607 -5.291 1.00 27.78 C -ATOM 43 CG1 VAL A 11 42.482 98.614 -4.287 1.00 24.84 C -ATOM 44 CG2 VAL A 11 41.627 98.303 -6.601 1.00 29.74 C -ATOM 45 H VAL A 11 41.468 95.349 -6.545 1.00 0.00 H -ATOM 46 N THR A 12 44.523 95.535 -3.993 1.00 22.93 N -ATOM 47 CA THR A 12 44.958 94.868 -2.782 1.00 18.15 C -ATOM 48 C THR A 12 45.153 95.892 -1.653 1.00 18.15 C -ATOM 49 O THR A 12 45.210 97.101 -1.937 1.00 14.78 O -ATOM 50 CB THR A 12 46.254 94.130 -3.158 1.00 18.92 C -ATOM 51 OG1 THR A 12 47.187 95.135 -3.561 1.00 24.16 O -ATOM 52 CG2 THR A 12 46.052 93.116 -4.272 1.00 10.53 C -ATOM 53 H THR A 12 45.199 95.813 -4.643 1.00 0.00 H -ATOM 54 HG1 THR A 12 47.354 95.576 -2.735 1.00 0.00 H -ATOM 55 N LEU A 13 45.349 95.475 -0.393 1.00 15.18 N -ATOM 56 CA LEU A 13 45.648 96.416 0.678 1.00 18.05 C -ATOM 57 C LEU A 13 46.946 97.181 0.391 1.00 20.50 C -ATOM 58 O LEU A 13 47.038 98.386 0.639 1.00 23.60 O -ATOM 59 CB LEU A 13 45.781 95.696 2.028 1.00 14.27 C -ATOM 60 CG LEU A 13 45.807 96.618 3.265 1.00 12.77 C -ATOM 61 CD1 LEU A 13 45.084 95.959 4.420 1.00 13.88 C -ATOM 62 CD2 LEU A 13 47.242 96.903 3.677 1.00 14.83 C -ATOM 63 H LEU A 13 45.146 94.535 -0.184 1.00 0.00 H -ATOM 64 N THR A 14 47.972 96.525 -0.160 1.00 26.73 N -ATOM 65 CA THR A 14 49.234 97.170 -0.505 1.00 25.69 C -ATOM 66 C THR A 14 49.004 98.264 -1.536 1.00 24.14 C -ATOM 67 O THR A 14 49.447 99.378 -1.284 1.00 28.29 O -ATOM 68 CB THR A 14 50.187 96.114 -1.054 1.00 25.86 C -ATOM 69 OG1 THR A 14 50.112 95.026 -0.152 1.00 31.40 O -ATOM 70 CG2 THR A 14 51.612 96.609 -1.209 1.00 30.61 C -ATOM 71 H THR A 14 47.938 95.545 -0.254 1.00 0.00 H -ATOM 72 HG1 THR A 14 50.888 95.130 0.420 1.00 0.00 H -ATOM 73 N ARG A 15 48.315 98.020 -2.666 1.00 22.62 N -ATOM 74 CA ARG A 15 48.063 99.033 -3.684 1.00 23.57 C -ATOM 75 C ARG A 15 47.312 100.228 -3.115 1.00 25.89 C -ATOM 76 O ARG A 15 47.734 101.375 -3.284 1.00 29.61 O -ATOM 77 CB ARG A 15 47.271 98.391 -4.811 1.00 27.84 C -ATOM 78 CG ARG A 15 47.084 99.158 -6.114 1.00 30.95 C -ATOM 79 CD ARG A 15 46.299 98.178 -6.978 1.00 34.13 C -ATOM 80 NE ARG A 15 46.059 98.603 -8.348 1.00 41.95 N -ATOM 81 CZ ARG A 15 45.244 99.609 -8.684 1.00 48.59 C -ATOM 82 NH1 ARG A 15 44.588 100.353 -7.788 1.00 50.94 N -ATOM 83 NH2 ARG A 15 45.097 99.891 -9.976 1.00 53.63 N -ATOM 84 H ARG A 15 47.957 97.129 -2.840 1.00 0.00 H -ATOM 85 HE ARG A 15 46.514 98.122 -9.072 1.00 0.00 H -ATOM 86 HH11 ARG A 15 44.702 100.182 -6.810 1.00 0.00 H -ATOM 87 HH12 ARG A 15 44.004 101.102 -8.099 1.00 0.00 H -ATOM 88 HH21 ARG A 15 45.580 99.350 -10.663 1.00 0.00 H -ATOM 89 HH22 ARG A 15 44.494 100.636 -10.260 1.00 0.00 H -ATOM 90 N PHE A 16 46.238 99.969 -2.372 1.00 26.07 N -ATOM 91 CA PHE A 16 45.451 101.002 -1.732 1.00 19.54 C -ATOM 92 C PHE A 16 46.300 101.871 -0.812 1.00 17.92 C -ATOM 93 O PHE A 16 46.295 103.098 -0.949 1.00 19.88 O -ATOM 94 CB PHE A 16 44.321 100.310 -0.962 1.00 20.69 C -ATOM 95 CG PHE A 16 43.420 101.251 -0.171 1.00 22.82 C -ATOM 96 CD1 PHE A 16 42.398 101.920 -0.824 1.00 18.37 C -ATOM 97 CD2 PHE A 16 43.692 101.500 1.170 1.00 21.20 C -ATOM 98 CE1 PHE A 16 41.705 102.904 -0.150 1.00 18.99 C -ATOM 99 CE2 PHE A 16 43.000 102.498 1.830 1.00 26.16 C -ATOM 100 CZ PHE A 16 42.022 103.211 1.160 1.00 26.02 C -ATOM 101 H PHE A 16 45.960 99.039 -2.242 1.00 0.00 H -ATOM 102 N VAL A 17 47.026 101.281 0.139 1.00 20.31 N -ATOM 103 CA VAL A 17 47.845 102.035 1.071 1.00 19.71 C -ATOM 104 C VAL A 17 48.984 102.770 0.381 1.00 21.22 C -ATOM 105 O VAL A 17 49.329 103.876 0.795 1.00 26.67 O -ATOM 106 CB VAL A 17 48.367 101.064 2.157 1.00 17.39 C -ATOM 107 CG1 VAL A 17 49.412 101.672 3.091 1.00 15.69 C -ATOM 108 CG2 VAL A 17 47.180 100.773 3.070 1.00 14.64 C -ATOM 109 H VAL A 17 47.002 100.302 0.207 1.00 0.00 H -ATOM 110 N MET A 18 49.563 102.230 -0.686 1.00 25.07 N -ATOM 111 CA MET A 18 50.633 102.878 -1.431 1.00 28.65 C -ATOM 112 C MET A 18 50.091 104.117 -2.145 1.00 30.53 C -ATOM 113 O MET A 18 50.662 105.205 -2.011 1.00 30.64 O -ATOM 114 CB MET A 18 51.193 101.866 -2.414 1.00 28.04 C -ATOM 115 CG MET A 18 52.460 102.214 -3.179 1.00 39.99 C -ATOM 116 SD MET A 18 53.283 100.720 -3.813 1.00 46.50 S -ATOM 117 CE MET A 18 52.160 100.167 -5.069 1.00 41.90 C -ATOM 118 H MET A 18 49.244 101.357 -0.999 1.00 0.00 H -ATOM 119 N GLU A 19 48.964 104.015 -2.855 1.00 28.18 N -ATOM 120 CA GLU A 19 48.381 105.166 -3.524 1.00 33.54 C -ATOM 121 C GLU A 19 48.019 106.263 -2.522 1.00 33.54 C -ATOM 122 O GLU A 19 48.341 107.440 -2.724 1.00 34.99 O -ATOM 123 CB GLU A 19 47.141 104.723 -4.309 1.00 33.44 C -ATOM 124 CG GLU A 19 47.550 103.854 -5.495 1.00 41.57 C -ATOM 125 CD GLU A 19 46.431 103.441 -6.438 1.00 48.17 C -ATOM 126 OE1 GLU A 19 45.427 102.895 -5.983 1.00 59.35 O -ATOM 127 OE2 GLU A 19 46.570 103.643 -7.643 1.00 57.06 O -ATOM 128 H GLU A 19 48.516 103.144 -2.926 1.00 0.00 H -ATOM 129 N GLN A 20 47.457 105.873 -1.380 1.00 30.00 N -ATOM 130 CA GLN A 20 47.116 106.838 -0.380 1.00 29.31 C -ATOM 131 C GLN A 20 48.375 107.511 0.126 1.00 31.61 C -ATOM 132 O GLN A 20 48.439 108.741 0.184 1.00 38.53 O -ATOM 133 CB GLN A 20 46.355 106.125 0.734 1.00 30.46 C -ATOM 134 CG GLN A 20 44.893 106.584 0.734 1.00 31.30 C -ATOM 135 CD GLN A 20 44.195 106.508 -0.625 1.00 39.62 C -ATOM 136 OE1 GLN A 20 43.534 107.447 -1.055 1.00 35.82 O -ATOM 137 NE2 GLN A 20 44.302 105.434 -1.394 1.00 46.47 N -ATOM 138 H GLN A 20 47.316 104.917 -1.218 1.00 0.00 H -ATOM 139 HE21 GLN A 20 43.817 105.452 -2.241 1.00 0.00 H -ATOM 140 HE22 GLN A 20 44.846 104.677 -1.088 1.00 0.00 H -ATOM 141 N GLY A 21 49.412 106.719 0.402 1.00 30.35 N -ATOM 142 CA GLY A 21 50.682 107.201 0.918 1.00 23.86 C -ATOM 143 C GLY A 21 51.392 108.163 -0.011 1.00 23.44 C -ATOM 144 O GLY A 21 52.087 109.078 0.445 1.00 23.76 O -ATOM 145 H GLY A 21 49.320 105.758 0.253 1.00 0.00 H -ATOM 146 N ARG A 22 51.224 107.986 -1.315 1.00 26.62 N -ATOM 147 CA ARG A 22 51.820 108.895 -2.269 1.00 33.13 C -ATOM 148 C ARG A 22 51.303 110.296 -2.061 1.00 35.48 C -ATOM 149 O ARG A 22 52.077 111.253 -2.051 1.00 42.44 O -ATOM 150 CB ARG A 22 51.505 108.492 -3.682 1.00 34.73 C -ATOM 151 CG ARG A 22 52.456 107.414 -4.101 1.00 38.53 C -ATOM 152 CD ARG A 22 52.164 107.122 -5.551 1.00 47.47 C -ATOM 153 NE ARG A 22 52.873 107.954 -6.517 1.00 55.27 N -ATOM 154 CZ ARG A 22 54.169 107.762 -6.823 1.00 59.18 C -ATOM 155 NH1 ARG A 22 54.920 106.846 -6.201 1.00 60.46 N -ATOM 156 NH2 ARG A 22 54.737 108.517 -7.761 1.00 57.19 N -ATOM 157 H ARG A 22 50.702 107.210 -1.622 1.00 0.00 H -ATOM 158 HE ARG A 22 52.384 108.676 -6.965 1.00 0.00 H -ATOM 159 HH11 ARG A 22 54.523 106.273 -5.483 1.00 0.00 H -ATOM 160 HH12 ARG A 22 55.881 106.732 -6.452 1.00 0.00 H -ATOM 161 HH21 ARG A 22 54.200 109.220 -8.225 1.00 0.00 H -ATOM 162 HH22 ARG A 22 55.701 108.385 -7.989 1.00 0.00 H -ATOM 163 N LYS A 23 50.018 110.398 -1.738 1.00 36.05 N -ATOM 164 CA LYS A 23 49.379 111.682 -1.579 1.00 32.23 C -ATOM 165 C LYS A 23 49.927 112.465 -0.418 1.00 27.50 C -ATOM 166 O LYS A 23 49.793 113.681 -0.363 1.00 31.52 O -ATOM 167 CB LYS A 23 47.912 111.470 -1.386 1.00 34.00 C -ATOM 168 CG LYS A 23 47.334 110.883 -2.645 1.00 32.52 C -ATOM 169 CD LYS A 23 45.882 110.620 -2.343 1.00 40.77 C -ATOM 170 CE LYS A 23 45.195 110.085 -3.577 1.00 38.68 C -ATOM 171 NZ LYS A 23 43.816 109.775 -3.259 1.00 49.49 N -ATOM 172 H LYS A 23 49.494 109.581 -1.561 1.00 0.00 H -ATOM 173 HZ1 LYS A 23 43.782 109.060 -2.506 1.00 0.00 H -ATOM 174 HZ2 LYS A 23 43.330 110.636 -2.941 1.00 0.00 H -ATOM 175 HZ3 LYS A 23 43.338 109.404 -4.102 1.00 0.00 H -ATOM 176 N ALA A 24 50.497 111.783 0.560 1.00 27.09 N -ATOM 177 CA ALA A 24 51.085 112.429 1.722 1.00 26.21 C -ATOM 178 C ALA A 24 52.516 112.877 1.526 1.00 24.83 C -ATOM 179 O ALA A 24 53.068 113.517 2.424 1.00 22.83 O -ATOM 180 CB ALA A 24 51.083 111.495 2.926 1.00 26.43 C -ATOM 181 H ALA A 24 50.484 110.806 0.513 1.00 0.00 H -ATOM 182 N ARG A 25 53.124 112.532 0.389 1.00 23.11 N -ATOM 183 CA ARG A 25 54.503 112.872 0.092 1.00 26.35 C -ATOM 184 C ARG A 25 55.364 112.362 1.243 1.00 27.36 C -ATOM 185 O ARG A 25 56.093 113.083 1.924 1.00 29.79 O -ATOM 186 CB ARG A 25 54.626 114.399 -0.064 1.00 32.53 C -ATOM 187 CG ARG A 25 54.587 114.983 -1.467 1.00 41.72 C -ATOM 188 CD ARG A 25 53.255 114.864 -2.175 1.00 53.53 C -ATOM 189 NE ARG A 25 53.340 115.407 -3.527 1.00 61.85 N -ATOM 190 CZ ARG A 25 52.294 115.416 -4.371 1.00 69.59 C -ATOM 191 NH1 ARG A 25 51.089 114.932 -4.029 1.00 71.24 N -ATOM 192 NH2 ARG A 25 52.454 115.938 -5.590 1.00 71.06 N -ATOM 193 H ARG A 25 52.604 112.054 -0.294 1.00 0.00 H -ATOM 194 HE ARG A 25 54.188 115.795 -3.828 1.00 0.00 H -ATOM 195 HH11 ARG A 25 50.935 114.547 -3.118 1.00 0.00 H -ATOM 196 HH12 ARG A 25 50.338 114.965 -4.688 1.00 0.00 H -ATOM 197 HH21 ARG A 25 53.335 116.329 -5.854 1.00 0.00 H -ATOM 198 HH22 ARG A 25 51.685 115.967 -6.227 1.00 0.00 H -ATOM 199 N GLY A 26 55.128 111.097 1.540 1.00 28.65 N -ATOM 200 CA GLY A 26 55.784 110.450 2.654 1.00 31.84 C -ATOM 201 C GLY A 26 57.051 109.684 2.327 1.00 31.79 C -ATOM 202 O GLY A 26 57.751 109.978 1.355 1.00 34.57 O -ATOM 203 H GLY A 26 54.485 110.608 0.990 1.00 0.00 H -ATOM 204 N THR A 27 57.339 108.664 3.141 1.00 32.71 N -ATOM 205 CA THR A 27 58.528 107.832 3.025 1.00 28.91 C -ATOM 206 C THR A 27 58.272 106.377 2.597 1.00 29.20 C -ATOM 207 O THR A 27 59.204 105.707 2.155 1.00 37.21 O -ATOM 208 CB THR A 27 59.244 107.846 4.379 1.00 24.41 C -ATOM 209 OG1 THR A 27 58.246 107.435 5.309 1.00 26.40 O -ATOM 210 CG2 THR A 27 59.811 109.197 4.791 1.00 22.68 C -ATOM 211 H THR A 27 56.741 108.460 3.887 1.00 0.00 H -ATOM 212 HG1 THR A 27 58.643 107.482 6.189 1.00 0.00 H -ATOM 213 N GLY A 28 57.068 105.801 2.702 1.00 25.60 N -ATOM 214 CA GLY A 28 56.825 104.400 2.383 1.00 11.98 C -ATOM 215 C GLY A 28 56.726 103.533 3.632 1.00 17.86 C -ATOM 216 O GLY A 28 56.293 102.378 3.555 1.00 21.77 O -ATOM 217 H GLY A 28 56.307 106.359 2.937 1.00 0.00 H -ATOM 218 N GLU A 29 57.092 104.062 4.803 1.00 15.40 N -ATOM 219 CA GLU A 29 57.071 103.309 6.035 1.00 17.23 C -ATOM 220 C GLU A 29 55.710 102.747 6.395 1.00 18.62 C -ATOM 221 O GLU A 29 55.638 101.568 6.723 1.00 25.36 O -ATOM 222 CB GLU A 29 57.549 104.171 7.147 1.00 14.63 C -ATOM 223 CG GLU A 29 59.045 104.340 7.152 1.00 24.34 C -ATOM 224 CD GLU A 29 59.520 105.132 8.360 1.00 30.26 C -ATOM 225 OE1 GLU A 29 59.249 104.734 9.490 1.00 30.53 O -ATOM 226 OE2 GLU A 29 60.160 106.161 8.173 1.00 40.41 O -ATOM 227 H GLU A 29 57.381 104.998 4.807 1.00 0.00 H -ATOM 228 N MET A 30 54.594 103.478 6.310 1.00 17.82 N -ATOM 229 CA MET A 30 53.258 102.952 6.602 1.00 13.72 C -ATOM 230 C MET A 30 52.936 101.809 5.670 1.00 11.10 C -ATOM 231 O MET A 30 52.369 100.828 6.139 1.00 13.52 O -ATOM 232 CB MET A 30 52.171 104.022 6.430 1.00 15.24 C -ATOM 233 CG MET A 30 50.723 103.656 6.779 1.00 10.63 C -ATOM 234 SD MET A 30 50.637 103.147 8.502 1.00 16.50 S -ATOM 235 CE MET A 30 50.164 104.621 9.335 1.00 17.28 C -ATOM 236 H MET A 30 54.662 104.401 6.013 1.00 0.00 H -ATOM 237 N THR A 31 53.291 101.873 4.390 1.00 10.01 N -ATOM 238 CA THR A 31 53.053 100.757 3.508 1.00 12.71 C -ATOM 239 C THR A 31 53.896 99.587 3.946 1.00 10.09 C -ATOM 240 O THR A 31 53.365 98.484 3.972 1.00 15.66 O -ATOM 241 CB THR A 31 53.384 101.152 2.069 1.00 13.72 C -ATOM 242 OG1 THR A 31 52.540 102.266 1.779 1.00 17.54 O -ATOM 243 CG2 THR A 31 53.129 100.058 1.054 1.00 10.94 C -ATOM 244 H THR A 31 53.698 102.676 4.002 1.00 0.00 H -ATOM 245 HG1 THR A 31 51.640 101.942 1.653 1.00 0.00 H -ATOM 246 N GLN A 32 55.140 99.794 4.365 1.00 13.20 N -ATOM 247 CA GLN A 32 56.016 98.728 4.841 1.00 11.46 C -ATOM 248 C GLN A 32 55.396 98.047 6.027 1.00 13.56 C -ATOM 249 O GLN A 32 55.331 96.819 6.108 1.00 14.62 O -ATOM 250 CB GLN A 32 57.374 99.272 5.285 1.00 12.62 C -ATOM 251 CG GLN A 32 58.203 99.691 4.075 1.00 22.66 C -ATOM 252 CD GLN A 32 59.321 100.708 4.293 1.00 29.48 C -ATOM 253 OE1 GLN A 32 59.842 100.925 5.384 1.00 32.64 O -ATOM 254 NE2 GLN A 32 59.723 101.414 3.239 1.00 27.57 N -ATOM 255 H GLN A 32 55.495 100.707 4.358 1.00 0.00 H -ATOM 256 HE21 GLN A 32 60.532 101.955 3.343 1.00 0.00 H -ATOM 257 HE22 GLN A 32 59.252 101.312 2.387 1.00 0.00 H -ATOM 258 N LEU A 33 54.851 98.893 6.901 1.00 13.98 N -ATOM 259 CA LEU A 33 54.277 98.440 8.154 1.00 14.44 C -ATOM 260 C LEU A 33 53.042 97.585 7.912 1.00 12.37 C -ATOM 261 O LEU A 33 52.967 96.460 8.423 1.00 13.74 O -ATOM 262 CB LEU A 33 53.942 99.666 9.014 1.00 6.87 C -ATOM 263 CG LEU A 33 53.672 99.538 10.509 1.00 12.22 C -ATOM 264 CD1 LEU A 33 53.600 100.956 11.053 1.00 10.28 C -ATOM 265 CD2 LEU A 33 52.355 98.835 10.829 1.00 4.96 C -ATOM 266 H LEU A 33 54.876 99.851 6.696 1.00 0.00 H -ATOM 267 N LEU A 34 52.050 98.071 7.168 1.00 12.23 N -ATOM 268 CA LEU A 34 50.827 97.313 6.965 1.00 17.21 C -ATOM 269 C LEU A 34 51.062 96.102 6.071 1.00 18.36 C -ATOM 270 O LEU A 34 50.376 95.090 6.213 1.00 20.49 O -ATOM 271 CB LEU A 34 49.762 98.259 6.405 1.00 10.64 C -ATOM 272 CG LEU A 34 49.202 99.237 7.447 1.00 10.35 C -ATOM 273 CD1 LEU A 34 48.383 100.283 6.745 1.00 14.62 C -ATOM 274 CD2 LEU A 34 48.318 98.530 8.447 1.00 9.72 C -ATOM 275 H LEU A 34 52.145 98.962 6.771 1.00 0.00 H -ATOM 276 N ASN A 35 52.077 96.117 5.208 1.00 21.36 N -ATOM 277 CA ASN A 35 52.441 94.949 4.434 1.00 16.28 C -ATOM 278 C ASN A 35 52.923 93.851 5.358 1.00 15.26 C -ATOM 279 O ASN A 35 52.504 92.702 5.231 1.00 19.51 O -ATOM 280 CB ASN A 35 53.535 95.269 3.480 1.00 18.51 C -ATOM 281 CG ASN A 35 53.136 94.635 2.184 1.00 29.61 C -ATOM 282 OD1 ASN A 35 52.396 95.232 1.406 1.00 34.37 O -ATOM 283 ND2 ASN A 35 53.548 93.398 1.945 1.00 37.76 N -ATOM 284 H ASN A 35 52.574 96.952 5.075 1.00 0.00 H -ATOM 285 HD21 ASN A 35 53.282 92.948 1.111 1.00 0.00 H -ATOM 286 HD22 ASN A 35 54.118 92.987 2.617 1.00 0.00 H -ATOM 287 N SER A 36 53.770 94.169 6.321 1.00 15.66 N -ATOM 288 CA SER A 36 54.255 93.222 7.296 1.00 14.30 C -ATOM 289 C SER A 36 53.124 92.681 8.127 1.00 13.76 C -ATOM 290 O SER A 36 53.012 91.471 8.328 1.00 19.91 O -ATOM 291 CB SER A 36 55.215 93.879 8.234 1.00 9.96 C -ATOM 292 OG SER A 36 56.275 94.440 7.495 1.00 21.64 O -ATOM 293 H SER A 36 54.197 95.054 6.341 1.00 0.00 H -ATOM 294 HG SER A 36 56.918 94.740 8.131 1.00 0.00 H -ATOM 295 N LEU A 37 52.263 93.586 8.593 1.00 15.73 N -ATOM 296 CA LEU A 37 51.147 93.222 9.432 1.00 13.54 C -ATOM 297 C LEU A 37 50.294 92.216 8.674 1.00 13.50 C -ATOM 298 O LEU A 37 50.013 91.160 9.226 1.00 18.06 O -ATOM 299 CB LEU A 37 50.370 94.472 9.768 1.00 14.21 C -ATOM 300 CG LEU A 37 49.342 94.375 10.878 1.00 19.67 C -ATOM 301 CD1 LEU A 37 50.000 94.144 12.231 1.00 12.12 C -ATOM 302 CD2 LEU A 37 48.548 95.665 10.870 1.00 17.16 C -ATOM 303 H LEU A 37 52.385 94.534 8.356 1.00 0.00 H -ATOM 304 N CYS A 38 49.960 92.429 7.410 1.00 12.00 N -ATOM 305 CA CYS A 38 49.213 91.466 6.627 1.00 18.58 C -ATOM 306 C CYS A 38 49.820 90.067 6.619 1.00 16.60 C -ATOM 307 O CYS A 38 49.090 89.094 6.805 1.00 19.95 O -ATOM 308 CB CYS A 38 49.094 91.998 5.216 1.00 17.74 C -ATOM 309 SG CYS A 38 47.970 93.419 5.142 1.00 34.41 S -ATOM 310 H CYS A 38 50.191 93.283 6.991 1.00 0.00 H -ATOM 311 N THR A 39 51.138 89.920 6.504 1.00 15.30 N -ATOM 312 CA THR A 39 51.798 88.631 6.562 1.00 13.14 C -ATOM 313 C THR A 39 51.505 87.976 7.912 1.00 13.35 C -ATOM 314 O THR A 39 51.263 86.764 7.966 1.00 19.47 O -ATOM 315 CB THR A 39 53.328 88.858 6.337 1.00 11.09 C -ATOM 316 OG1 THR A 39 53.473 89.299 4.992 1.00 8.34 O -ATOM 317 CG2 THR A 39 54.178 87.623 6.538 1.00 11.05 C -ATOM 318 H THR A 39 51.707 90.709 6.370 1.00 0.00 H -ATOM 319 HG1 THR A 39 54.425 89.331 4.790 1.00 0.00 H -ATOM 320 N ALA A 40 51.445 88.720 9.012 1.00 7.23 N -ATOM 321 CA ALA A 40 51.200 88.094 10.290 1.00 5.12 C -ATOM 322 C ALA A 40 49.741 87.695 10.335 1.00 9.45 C -ATOM 323 O ALA A 40 49.426 86.571 10.723 1.00 11.45 O -ATOM 324 CB ALA A 40 51.445 89.043 11.423 1.00 3.28 C -ATOM 325 H ALA A 40 51.544 89.696 8.960 1.00 0.00 H -ATOM 326 N VAL A 41 48.850 88.573 9.878 1.00 7.97 N -ATOM 327 CA VAL A 41 47.426 88.314 9.892 1.00 8.21 C -ATOM 328 C VAL A 41 47.153 87.055 9.074 1.00 7.25 C -ATOM 329 O VAL A 41 46.473 86.168 9.578 1.00 14.99 O -ATOM 330 CB VAL A 41 46.694 89.574 9.339 1.00 6.26 C -ATOM 331 CG1 VAL A 41 45.240 89.261 9.113 1.00 12.26 C -ATOM 332 CG2 VAL A 41 46.696 90.708 10.360 1.00 4.81 C -ATOM 333 H VAL A 41 49.175 89.431 9.535 1.00 0.00 H -ATOM 334 N LYS A 42 47.701 86.859 7.879 1.00 12.55 N -ATOM 335 CA LYS A 42 47.499 85.639 7.108 1.00 12.03 C -ATOM 336 C LYS A 42 47.983 84.405 7.839 1.00 12.90 C -ATOM 337 O LYS A 42 47.266 83.404 7.910 1.00 20.31 O -ATOM 338 CB LYS A 42 48.214 85.730 5.778 1.00 9.71 C -ATOM 339 CG LYS A 42 47.464 86.728 4.905 1.00 7.82 C -ATOM 340 CD LYS A 42 48.073 86.830 3.532 1.00 9.41 C -ATOM 341 CE LYS A 42 49.492 87.338 3.654 1.00 12.23 C -ATOM 342 NZ LYS A 42 50.089 87.409 2.345 1.00 11.33 N -ATOM 343 H LYS A 42 48.284 87.551 7.514 1.00 0.00 H -ATOM 344 HZ1 LYS A 42 49.512 88.029 1.742 1.00 0.00 H -ATOM 345 HZ2 LYS A 42 51.053 87.790 2.428 1.00 0.00 H -ATOM 346 HZ3 LYS A 42 50.119 86.454 1.930 1.00 0.00 H -ATOM 347 N ALA A 43 49.137 84.461 8.482 1.00 12.35 N -ATOM 348 CA ALA A 43 49.602 83.310 9.234 1.00 16.92 C -ATOM 349 C ALA A 43 48.725 82.982 10.457 1.00 15.56 C -ATOM 350 O ALA A 43 48.427 81.809 10.742 1.00 19.32 O -ATOM 351 CB ALA A 43 51.036 83.559 9.686 1.00 11.89 C -ATOM 352 H ALA A 43 49.681 85.276 8.441 1.00 0.00 H -ATOM 353 N ILE A 44 48.225 83.988 11.186 1.00 17.55 N -ATOM 354 CA ILE A 44 47.393 83.741 12.366 1.00 15.07 C -ATOM 355 C ILE A 44 46.097 83.144 11.850 1.00 15.49 C -ATOM 356 O ILE A 44 45.617 82.190 12.455 1.00 19.78 O -ATOM 357 CB ILE A 44 47.079 85.039 13.162 1.00 13.94 C -ATOM 358 CG1 ILE A 44 48.366 85.786 13.563 1.00 9.65 C -ATOM 359 CG2 ILE A 44 46.290 84.637 14.403 1.00 9.51 C -ATOM 360 CD1 ILE A 44 48.237 87.057 14.421 1.00 8.18 C -ATOM 361 H ILE A 44 48.432 84.907 10.902 1.00 0.00 H -ATOM 362 N SER A 45 45.581 83.627 10.713 1.00 12.31 N -ATOM 363 CA SER A 45 44.364 83.129 10.119 1.00 13.64 C -ATOM 364 C SER A 45 44.527 81.642 9.837 1.00 18.30 C -ATOM 365 O SER A 45 43.744 80.854 10.370 1.00 22.25 O -ATOM 366 CB SER A 45 44.054 83.887 8.817 1.00 14.29 C -ATOM 367 OG SER A 45 42.746 83.579 8.317 1.00 14.77 O -ATOM 368 H SER A 45 46.064 84.352 10.262 1.00 0.00 H -ATOM 369 HG SER A 45 42.122 83.693 9.050 1.00 0.00 H -ATOM 370 N THR A 46 45.517 81.194 9.071 1.00 18.93 N -ATOM 371 CA THR A 46 45.758 79.789 8.860 1.00 18.61 C -ATOM 372 C THR A 46 45.917 79.044 10.180 1.00 19.44 C -ATOM 373 O THR A 46 45.388 77.934 10.288 1.00 21.84 O -ATOM 374 CB THR A 46 46.998 79.701 7.995 1.00 19.70 C -ATOM 375 OG1 THR A 46 46.658 80.428 6.815 1.00 26.07 O -ATOM 376 CG2 THR A 46 47.455 78.291 7.695 1.00 18.78 C -ATOM 377 H THR A 46 46.112 81.804 8.580 1.00 0.00 H -ATOM 378 HG1 THR A 46 45.997 79.969 6.291 1.00 0.00 H -ATOM 379 N ALA A 47 46.530 79.620 11.220 1.00 18.31 N -ATOM 380 CA ALA A 47 46.681 78.871 12.459 1.00 19.50 C -ATOM 381 C ALA A 47 45.323 78.615 13.091 1.00 21.95 C -ATOM 382 O ALA A 47 45.009 77.484 13.461 1.00 24.11 O -ATOM 383 CB ALA A 47 47.522 79.631 13.463 1.00 19.78 C -ATOM 384 H ALA A 47 46.878 80.537 11.147 1.00 0.00 H -ATOM 385 N VAL A 48 44.448 79.615 13.129 1.00 19.79 N -ATOM 386 CA VAL A 48 43.147 79.458 13.749 1.00 22.65 C -ATOM 387 C VAL A 48 42.246 78.569 12.897 1.00 19.39 C -ATOM 388 O VAL A 48 41.458 77.798 13.433 1.00 23.28 O -ATOM 389 CB VAL A 48 42.532 80.857 13.963 1.00 20.65 C -ATOM 390 CG1 VAL A 48 41.198 80.733 14.675 1.00 17.89 C -ATOM 391 CG2 VAL A 48 43.448 81.703 14.847 1.00 18.42 C -ATOM 392 H VAL A 48 44.677 80.469 12.701 1.00 0.00 H -ATOM 393 N ARG A 49 42.364 78.595 11.584 1.00 20.16 N -ATOM 394 CA ARG A 49 41.577 77.760 10.675 1.00 25.19 C -ATOM 395 C ARG A 49 41.859 76.259 10.849 1.00 24.95 C -ATOM 396 O ARG A 49 41.062 75.410 10.432 1.00 22.85 O -ATOM 397 CB ARG A 49 41.897 78.273 9.256 1.00 29.86 C -ATOM 398 CG ARG A 49 41.235 77.756 7.986 1.00 38.22 C -ATOM 399 CD ARG A 49 39.802 78.209 7.755 1.00 48.90 C -ATOM 400 NE ARG A 49 39.672 79.644 7.525 1.00 57.74 N -ATOM 401 CZ ARG A 49 38.469 80.246 7.471 1.00 59.91 C -ATOM 402 NH1 ARG A 49 37.321 79.566 7.581 1.00 58.04 N -ATOM 403 NH2 ARG A 49 38.408 81.563 7.275 1.00 60.09 N -ATOM 404 H ARG A 49 42.986 79.249 11.198 1.00 0.00 H -ATOM 405 HE ARG A 49 40.478 80.183 7.389 1.00 0.00 H -ATOM 406 HH11 ARG A 49 37.329 78.574 7.711 1.00 0.00 H -ATOM 407 HH12 ARG A 49 36.448 80.052 7.533 1.00 0.00 H -ATOM 408 HH21 ARG A 49 39.249 82.091 7.160 1.00 0.00 H -ATOM 409 HH22 ARG A 49 37.520 82.020 7.224 1.00 0.00 H -ATOM 410 N LYS A 50 42.999 75.889 11.436 1.00 25.74 N -ATOM 411 CA LYS A 50 43.285 74.499 11.723 1.00 30.71 C -ATOM 412 C LYS A 50 43.641 74.337 13.201 1.00 31.92 C -ATOM 413 O LYS A 50 44.178 73.304 13.625 1.00 26.80 O -ATOM 414 CB LYS A 50 44.428 73.994 10.823 1.00 31.20 C -ATOM 415 CG LYS A 50 45.801 74.646 10.979 1.00 45.21 C -ATOM 416 CD LYS A 50 46.819 73.897 10.118 1.00 53.65 C -ATOM 417 CE LYS A 50 48.260 74.379 10.311 1.00 57.20 C -ATOM 418 NZ LYS A 50 48.481 75.694 9.739 1.00 59.52 N -ATOM 419 H LYS A 50 43.669 76.568 11.667 1.00 0.00 H -ATOM 420 HZ1 LYS A 50 47.840 76.375 10.196 1.00 0.00 H -ATOM 421 HZ2 LYS A 50 49.466 75.987 9.899 1.00 0.00 H -ATOM 422 HZ3 LYS A 50 48.285 75.663 8.719 1.00 0.00 H -ATOM 423 N ALA A 51 43.275 75.328 14.029 1.00 35.73 N -ATOM 424 CA ALA A 51 43.470 75.271 15.472 1.00 42.98 C -ATOM 425 C ALA A 51 42.430 74.292 15.978 1.00 46.65 C -ATOM 426 O ALA A 51 41.229 74.553 16.069 1.00 52.46 O -ATOM 427 CB ALA A 51 43.207 76.611 16.152 1.00 41.21 C -ATOM 428 H ALA A 51 42.768 76.093 13.686 1.00 0.00 H -ATOM 429 N GLY A 52 42.919 73.085 16.151 1.00 49.28 N -ATOM 430 CA GLY A 52 42.066 72.019 16.611 1.00 50.44 C -ATOM 431 C GLY A 52 42.560 70.722 16.036 1.00 50.95 C -ATOM 432 O GLY A 52 42.308 69.678 16.615 1.00 52.25 O -ATOM 433 H GLY A 52 43.851 72.918 15.896 1.00 0.00 H -ATOM 434 N ILE A 53 43.242 70.748 14.892 1.00 53.88 N -ATOM 435 CA ILE A 53 43.751 69.524 14.314 1.00 58.24 C -ATOM 436 C ILE A 53 45.091 69.266 14.979 1.00 66.27 C -ATOM 437 O ILE A 53 46.139 69.779 14.582 1.00 66.37 O -ATOM 438 CB ILE A 53 43.864 69.724 12.799 1.00 55.05 C -ATOM 439 CG1 ILE A 53 42.466 69.869 12.242 1.00 49.70 C -ATOM 440 CG2 ILE A 53 44.571 68.554 12.136 1.00 57.44 C -ATOM 441 CD1 ILE A 53 42.453 70.186 10.749 1.00 44.78 C -ATOM 442 H ILE A 53 43.443 71.599 14.441 1.00 0.00 H -ATOM 443 N ALA A 54 44.979 68.533 16.074 1.00 77.95 N -ATOM 444 CA ALA A 54 46.070 68.115 16.938 1.00 86.62 C -ATOM 445 C ALA A 54 45.473 67.084 17.903 1.00 90.22 C -ATOM 446 O ALA A 54 46.205 66.187 18.318 1.00 94.84 O -ATOM 447 CB ALA A 54 46.622 69.273 17.788 1.00 85.34 C -ATOM 448 H ALA A 54 44.096 68.239 16.400 1.00 0.00 H -ATOM 449 N HIS A 55 44.279 67.169 18.228 1.00 94.46 N -ATOM 450 N ASP A 68 48.404 74.983 25.443 1.00124.43 N -ATOM 451 CA ASP A 68 47.065 74.632 24.994 1.00124.02 C -ATOM 452 C ASP A 68 46.769 75.587 23.837 1.00123.49 C -ATOM 453 O ASP A 68 47.706 76.292 23.486 1.00124.26 O -ATOM 454 CB ASP A 68 46.045 74.805 26.143 1.00123.41 C -ATOM 455 CG ASP A 68 46.033 76.148 26.864 1.00122.02 C -ATOM 456 OD1 ASP A 68 47.014 76.470 27.526 1.00121.95 O -ATOM 457 OD2 ASP A 68 45.039 76.861 26.772 1.00119.72 O -ATOM 458 N GLN A 69 45.608 75.718 23.181 1.00121.99 N -ATOM 459 CA GLN A 69 45.479 76.692 22.096 1.00117.96 C -ATOM 460 C GLN A 69 45.110 78.100 22.560 1.00116.04 C -ATOM 461 O GLN A 69 44.936 78.997 21.742 1.00115.75 O -ATOM 462 CB GLN A 69 44.455 76.210 21.064 1.00117.07 C -ATOM 463 CG GLN A 69 42.992 76.082 21.457 1.00117.54 C -ATOM 464 CD GLN A 69 42.126 75.634 20.287 1.00117.55 C -ATOM 465 OE1 GLN A 69 42.594 75.094 19.289 1.00118.33 O -ATOM 466 NE2 GLN A 69 40.825 75.832 20.368 1.00118.72 N -ATOM 467 H GLN A 69 44.835 75.163 23.398 1.00 0.00 H -ATOM 468 HE21 GLN A 69 40.291 75.573 19.583 1.00 0.00 H -ATOM 469 HE22 GLN A 69 40.466 76.250 21.171 1.00 0.00 H -ATOM 470 N VAL A 70 44.917 78.332 23.865 1.00112.89 N -ATOM 471 CA VAL A 70 44.771 79.690 24.377 1.00106.48 C -ATOM 472 C VAL A 70 46.246 79.989 24.678 1.00102.78 C -ATOM 473 O VAL A 70 46.955 80.493 23.795 1.00104.08 O -ATOM 474 CB VAL A 70 43.886 79.731 25.667 1.00105.84 C -ATOM 475 CG1 VAL A 70 43.651 81.180 26.058 1.00103.37 C -ATOM 476 CG2 VAL A 70 42.540 79.055 25.437 1.00102.94 C -ATOM 477 H VAL A 70 44.822 77.587 24.478 1.00 0.00 H -ATOM 478 N LYS A 71 46.820 79.622 25.836 1.00 96.20 N -ATOM 479 CA LYS A 71 48.232 79.889 26.071 1.00 89.77 C -ATOM 480 C LYS A 71 49.029 78.858 25.294 1.00 85.38 C -ATOM 481 O LYS A 71 48.968 77.644 25.550 1.00 87.04 O -ATOM 482 CB LYS A 71 48.665 79.751 27.518 1.00 91.20 C -ATOM 483 CG LYS A 71 47.761 80.350 28.574 1.00 95.02 C -ATOM 484 CD LYS A 71 46.969 79.264 29.308 1.00 96.91 C -ATOM 485 CE LYS A 71 47.783 78.432 30.312 1.00100.46 C -ATOM 486 NZ LYS A 71 48.793 77.576 29.707 1.00101.99 N -ATOM 487 H LYS A 71 46.302 79.170 26.529 1.00 0.00 H -ATOM 488 HZ1 LYS A 71 48.347 76.927 29.030 1.00 0.00 H -ATOM 489 HZ2 LYS A 71 49.495 78.164 29.214 1.00 0.00 H -ATOM 490 HZ3 LYS A 71 49.276 77.023 30.445 1.00 0.00 H -ATOM 491 N LYS A 72 49.550 79.438 24.223 1.00 77.67 N -ATOM 492 CA LYS A 72 50.491 78.911 23.252 1.00 70.33 C -ATOM 493 C LYS A 72 50.061 79.648 22.005 1.00 62.73 C -ATOM 494 O LYS A 72 50.847 80.474 21.548 1.00 65.44 O -ATOM 495 CB LYS A 72 50.398 77.413 22.937 1.00 75.69 C -ATOM 496 CG LYS A 72 51.686 76.829 22.342 1.00 80.70 C -ATOM 497 CD LYS A 72 51.590 75.310 22.136 1.00 87.75 C -ATOM 498 CE LYS A 72 51.503 74.465 23.422 1.00 90.77 C -ATOM 499 NZ LYS A 72 52.747 74.452 24.176 1.00 91.90 N -ATOM 500 H LYS A 72 49.181 80.324 24.023 1.00 0.00 H -ATOM 501 HZ1 LYS A 72 52.992 75.427 24.441 1.00 0.00 H -ATOM 502 HZ2 LYS A 72 52.633 73.879 25.037 1.00 0.00 H -ATOM 503 HZ3 LYS A 72 53.505 74.049 23.590 1.00 0.00 H -ATOM 504 N LEU A 73 48.839 79.531 21.483 1.00 51.96 N -ATOM 505 CA LEU A 73 48.481 80.245 20.266 1.00 39.68 C -ATOM 506 C LEU A 73 48.509 81.759 20.429 1.00 36.04 C -ATOM 507 O LEU A 73 49.019 82.449 19.544 1.00 31.09 O -ATOM 508 CB LEU A 73 47.106 79.777 19.797 1.00 38.19 C -ATOM 509 CG LEU A 73 46.466 80.199 18.474 1.00 36.55 C -ATOM 510 CD1 LEU A 73 47.441 80.134 17.324 1.00 42.04 C -ATOM 511 CD2 LEU A 73 45.354 79.224 18.143 1.00 39.48 C -ATOM 512 H LEU A 73 48.168 78.970 21.921 1.00 0.00 H -ATOM 513 N ASP A 74 48.079 82.339 21.545 1.00 31.08 N -ATOM 514 CA ASP A 74 48.235 83.783 21.672 1.00 32.69 C -ATOM 515 C ASP A 74 49.703 84.171 21.822 1.00 30.24 C -ATOM 516 O ASP A 74 50.123 85.234 21.357 1.00 30.55 O -ATOM 517 CB ASP A 74 47.431 84.326 22.863 1.00 35.94 C -ATOM 518 CG ASP A 74 47.469 83.531 24.159 1.00 40.58 C -ATOM 519 OD1 ASP A 74 48.450 82.836 24.421 1.00 51.81 O -ATOM 520 OD2 ASP A 74 46.498 83.600 24.909 1.00 43.73 O -ATOM 521 H ASP A 74 47.569 81.809 22.198 1.00 0.00 H -ATOM 522 N VAL A 75 50.543 83.297 22.377 1.00 28.72 N -ATOM 523 CA VAL A 75 51.981 83.556 22.489 1.00 31.25 C -ATOM 524 C VAL A 75 52.642 83.590 21.103 1.00 29.90 C -ATOM 525 O VAL A 75 53.352 84.539 20.770 1.00 30.41 O -ATOM 526 CB VAL A 75 52.603 82.457 23.378 1.00 32.44 C -ATOM 527 CG1 VAL A 75 54.125 82.462 23.297 1.00 36.65 C -ATOM 528 CG2 VAL A 75 52.159 82.706 24.816 1.00 34.91 C -ATOM 529 H VAL A 75 50.196 82.421 22.621 1.00 0.00 H -ATOM 530 N LEU A 76 52.419 82.584 20.263 1.00 29.93 N -ATOM 531 CA LEU A 76 52.962 82.534 18.923 1.00 30.66 C -ATOM 532 C LEU A 76 52.432 83.698 18.116 1.00 32.29 C -ATOM 533 O LEU A 76 53.233 84.325 17.420 1.00 33.39 O -ATOM 534 CB LEU A 76 52.577 81.224 18.251 1.00 36.26 C -ATOM 535 CG LEU A 76 53.438 79.966 18.491 1.00 47.42 C -ATOM 536 CD1 LEU A 76 54.778 80.199 17.817 1.00 50.68 C -ATOM 537 CD2 LEU A 76 53.662 79.668 19.974 1.00 43.52 C -ATOM 538 H LEU A 76 51.852 81.844 20.561 1.00 0.00 H -ATOM 539 N SER A 77 51.135 84.040 18.210 1.00 30.06 N -ATOM 540 CA SER A 77 50.575 85.201 17.543 1.00 25.03 C -ATOM 541 C SER A 77 51.307 86.469 17.950 1.00 21.92 C -ATOM 542 O SER A 77 51.644 87.288 17.099 1.00 25.17 O -ATOM 543 CB SER A 77 49.105 85.325 17.895 1.00 28.81 C -ATOM 544 OG SER A 77 48.410 84.172 17.442 1.00 32.07 O -ATOM 545 H SER A 77 50.506 83.474 18.711 1.00 0.00 H -ATOM 546 HG SER A 77 48.477 84.111 16.488 1.00 0.00 H -ATOM 547 N ASN A 78 51.613 86.622 19.229 1.00 19.35 N -ATOM 548 CA ASN A 78 52.342 87.767 19.724 1.00 16.34 C -ATOM 549 C ASN A 78 53.785 87.826 19.226 1.00 20.39 C -ATOM 550 O ASN A 78 54.254 88.873 18.767 1.00 23.53 O -ATOM 551 CB ASN A 78 52.331 87.725 21.212 1.00 15.75 C -ATOM 552 CG ASN A 78 53.028 88.928 21.781 1.00 18.20 C -ATOM 553 OD1 ASN A 78 52.744 90.042 21.394 1.00 21.75 O -ATOM 554 ND2 ASN A 78 53.937 88.789 22.722 1.00 19.85 N -ATOM 555 H ASN A 78 51.322 85.941 19.873 1.00 0.00 H -ATOM 556 HD21 ASN A 78 54.392 89.605 23.018 1.00 0.00 H -ATOM 557 HD22 ASN A 78 54.132 87.894 23.068 1.00 0.00 H -ATOM 558 N ASP A 79 54.526 86.717 19.264 1.00 17.66 N -ATOM 559 CA ASP A 79 55.885 86.685 18.750 1.00 17.14 C -ATOM 560 C ASP A 79 55.877 86.984 17.257 1.00 17.67 C -ATOM 561 O ASP A 79 56.688 87.760 16.757 1.00 23.88 O -ATOM 562 CB ASP A 79 56.524 85.318 18.956 1.00 23.93 C -ATOM 563 CG ASP A 79 56.764 84.819 20.379 1.00 34.78 C -ATOM 564 OD1 ASP A 79 56.979 85.620 21.290 1.00 37.72 O -ATOM 565 OD2 ASP A 79 56.744 83.600 20.569 1.00 44.63 O -ATOM 566 H ASP A 79 54.134 85.897 19.632 1.00 0.00 H -ATOM 567 N LEU A 80 54.925 86.460 16.499 1.00 17.87 N -ATOM 568 CA LEU A 80 54.881 86.683 15.063 1.00 20.03 C -ATOM 569 C LEU A 80 54.675 88.141 14.681 1.00 17.95 C -ATOM 570 O LEU A 80 55.388 88.676 13.828 1.00 21.65 O -ATOM 571 CB LEU A 80 53.774 85.829 14.483 1.00 19.91 C -ATOM 572 CG LEU A 80 53.536 85.752 12.988 1.00 25.50 C -ATOM 573 CD1 LEU A 80 54.778 85.422 12.172 1.00 21.69 C -ATOM 574 CD2 LEU A 80 52.496 84.676 12.827 1.00 30.93 C -ATOM 575 H LEU A 80 54.254 85.884 16.914 1.00 0.00 H -ATOM 576 N VAL A 81 53.728 88.814 15.331 1.00 18.39 N -ATOM 577 CA VAL A 81 53.439 90.202 15.046 1.00 13.05 C -ATOM 578 C VAL A 81 54.650 91.038 15.421 1.00 13.57 C -ATOM 579 O VAL A 81 55.018 91.879 14.602 1.00 19.33 O -ATOM 580 CB VAL A 81 52.207 90.685 15.842 1.00 14.55 C -ATOM 581 CG1 VAL A 81 51.895 92.131 15.483 1.00 15.57 C -ATOM 582 CG2 VAL A 81 50.996 89.858 15.491 1.00 13.77 C -ATOM 583 H VAL A 81 53.214 88.345 16.026 1.00 0.00 H -ATOM 584 N ILE A 82 55.329 90.831 16.560 1.00 11.69 N -ATOM 585 CA ILE A 82 56.471 91.653 16.947 1.00 12.37 C -ATOM 586 C ILE A 82 57.576 91.458 15.921 1.00 19.40 C -ATOM 587 O ILE A 82 58.166 92.445 15.448 1.00 22.18 O -ATOM 588 CB ILE A 82 56.958 91.271 18.370 1.00 10.27 C -ATOM 589 CG1 ILE A 82 55.941 91.761 19.371 1.00 14.52 C -ATOM 590 CG2 ILE A 82 58.259 91.961 18.743 1.00 11.05 C -ATOM 591 CD1 ILE A 82 56.126 91.219 20.802 1.00 17.36 C -ATOM 592 H ILE A 82 55.049 90.091 17.142 1.00 0.00 H -ATOM 593 N ASN A 83 57.807 90.216 15.483 1.00 24.35 N -ATOM 594 CA ASN A 83 58.809 89.948 14.469 1.00 22.01 C -ATOM 595 C ASN A 83 58.516 90.629 13.165 1.00 23.16 C -ATOM 596 O ASN A 83 59.415 91.311 12.643 1.00 29.24 O -ATOM 597 CB ASN A 83 58.937 88.475 14.187 1.00 31.60 C -ATOM 598 CG ASN A 83 59.997 87.928 15.118 1.00 40.23 C -ATOM 599 OD1 ASN A 83 59.767 87.685 16.300 1.00 41.41 O -ATOM 600 ND2 ASN A 83 61.226 87.736 14.663 1.00 53.30 N -ATOM 601 H ASN A 83 57.310 89.458 15.864 1.00 0.00 H -ATOM 602 HD21 ASN A 83 61.889 87.398 15.295 1.00 0.00 H -ATOM 603 HD22 ASN A 83 61.417 87.957 13.723 1.00 0.00 H -ATOM 604 N VAL A 84 57.276 90.549 12.654 1.00 18.25 N -ATOM 605 CA VAL A 84 56.977 91.197 11.382 1.00 15.70 C -ATOM 606 C VAL A 84 57.062 92.711 11.535 1.00 15.09 C -ATOM 607 O VAL A 84 57.524 93.399 10.620 1.00 20.07 O -ATOM 608 CB VAL A 84 55.548 90.840 10.791 1.00 13.18 C -ATOM 609 CG1 VAL A 84 55.531 89.335 10.620 1.00 16.27 C -ATOM 610 CG2 VAL A 84 54.372 91.328 11.638 1.00 13.42 C -ATOM 611 H VAL A 84 56.584 90.033 13.122 1.00 0.00 H -ATOM 612 N LEU A 85 56.677 93.286 12.667 1.00 16.96 N -ATOM 613 CA LEU A 85 56.745 94.723 12.809 1.00 19.52 C -ATOM 614 C LEU A 85 58.178 95.213 12.908 1.00 20.89 C -ATOM 615 O LEU A 85 58.515 96.198 12.254 1.00 21.33 O -ATOM 616 CB LEU A 85 55.937 95.130 14.023 1.00 16.73 C -ATOM 617 CG LEU A 85 54.425 94.999 13.863 1.00 17.42 C -ATOM 618 CD1 LEU A 85 53.779 95.555 15.117 1.00 13.15 C -ATOM 619 CD2 LEU A 85 53.933 95.743 12.632 1.00 8.01 C -ATOM 620 H LEU A 85 56.331 92.731 13.402 1.00 0.00 H -ATOM 621 N LYS A 86 59.054 94.527 13.634 1.00 20.17 N -ATOM 622 CA LYS A 86 60.440 94.927 13.741 1.00 20.26 C -ATOM 623 C LYS A 86 61.167 94.930 12.411 1.00 21.12 C -ATOM 624 O LYS A 86 61.986 95.800 12.123 1.00 23.02 O -ATOM 625 CB LYS A 86 61.152 94.000 14.677 1.00 17.54 C -ATOM 626 CG LYS A 86 60.867 94.266 16.122 1.00 14.82 C -ATOM 627 CD LYS A 86 61.752 93.248 16.792 1.00 20.85 C -ATOM 628 CE LYS A 86 61.840 93.449 18.289 1.00 29.71 C -ATOM 629 NZ LYS A 86 62.946 92.671 18.830 1.00 38.66 N -ATOM 630 H LYS A 86 58.731 93.767 14.157 1.00 0.00 H -ATOM 631 HZ1 LYS A 86 62.806 91.664 18.605 1.00 0.00 H -ATOM 632 HZ2 LYS A 86 63.836 92.999 18.399 1.00 0.00 H -ATOM 633 HZ3 LYS A 86 63.000 92.790 19.862 1.00 0.00 H -ATOM 634 N SER A 87 60.871 93.959 11.565 1.00 23.59 N -ATOM 635 CA SER A 87 61.525 93.882 10.273 1.00 23.49 C -ATOM 636 C SER A 87 60.936 94.820 9.231 1.00 23.17 C -ATOM 637 O SER A 87 61.428 94.814 8.100 1.00 23.42 O -ATOM 638 CB SER A 87 61.472 92.422 9.803 1.00 23.16 C -ATOM 639 OG SER A 87 62.205 91.644 10.751 1.00 33.52 O -ATOM 640 H SER A 87 60.211 93.284 11.825 1.00 0.00 H -ATOM 641 HG SER A 87 61.650 91.520 11.530 1.00 0.00 H -ATOM 642 N SER A 88 59.925 95.651 9.543 1.00 26.05 N -ATOM 643 CA SER A 88 59.344 96.534 8.544 1.00 21.73 C -ATOM 644 C SER A 88 60.148 97.807 8.366 1.00 23.01 C -ATOM 645 O SER A 88 59.920 98.564 7.419 1.00 25.20 O -ATOM 646 CB SER A 88 57.904 96.902 8.932 1.00 21.94 C -ATOM 647 OG SER A 88 57.694 97.590 10.167 1.00 13.15 O -ATOM 648 H SER A 88 59.571 95.708 10.458 1.00 0.00 H -ATOM 649 HG SER A 88 56.755 97.537 10.380 1.00 0.00 H -ATOM 650 N PHE A 89 61.059 98.058 9.318 1.00 23.21 N -ATOM 651 CA PHE A 89 61.844 99.284 9.383 1.00 23.59 C -ATOM 652 C PHE A 89 60.882 100.451 9.506 1.00 22.59 C -ATOM 653 O PHE A 89 61.131 101.540 8.982 1.00 31.48 O -ATOM 654 CB PHE A 89 62.724 99.452 8.131 1.00 19.47 C -ATOM 655 CG PHE A 89 63.751 98.339 8.034 1.00 23.48 C -ATOM 656 CD1 PHE A 89 64.757 98.253 8.975 1.00 22.00 C -ATOM 657 CD2 PHE A 89 63.642 97.387 7.043 1.00 20.71 C -ATOM 658 CE1 PHE A 89 65.639 97.191 8.926 1.00 21.67 C -ATOM 659 CE2 PHE A 89 64.524 96.331 7.008 1.00 14.50 C -ATOM 660 CZ PHE A 89 65.521 96.231 7.948 1.00 14.46 C -ATOM 661 H PHE A 89 61.150 97.423 10.060 1.00 0.00 H -ATOM 662 N ALA A 90 59.763 100.228 10.202 1.00 19.49 N -ATOM 663 CA ALA A 90 58.790 101.286 10.347 1.00 14.68 C -ATOM 664 C ALA A 90 58.350 101.629 11.754 1.00 10.67 C -ATOM 665 O ALA A 90 57.689 102.644 11.972 1.00 11.99 O -ATOM 666 CB ALA A 90 57.569 100.926 9.538 1.00 13.61 C -ATOM 667 H ALA A 90 59.573 99.306 10.483 1.00 0.00 H -ATOM 668 N THR A 91 58.811 100.927 12.763 1.00 12.31 N -ATOM 669 CA THR A 91 58.300 101.066 14.091 1.00 13.41 C -ATOM 670 C THR A 91 59.421 101.406 15.058 1.00 15.78 C -ATOM 671 O THR A 91 60.586 101.245 14.695 1.00 16.14 O -ATOM 672 CB THR A 91 57.571 99.747 14.558 1.00 15.52 C -ATOM 673 OG1 THR A 91 58.569 98.744 14.731 1.00 14.56 O -ATOM 674 CG2 THR A 91 56.506 99.272 13.557 1.00 12.41 C -ATOM 675 H THR A 91 59.649 100.473 12.692 1.00 0.00 H -ATOM 676 HG1 THR A 91 58.878 98.325 13.908 1.00 0.00 H -ATOM 677 N CYS A 92 59.148 101.941 16.242 1.00 17.29 N -ATOM 678 CA CYS A 92 60.159 102.135 17.246 1.00 14.09 C -ATOM 679 C CYS A 92 59.643 101.727 18.603 1.00 13.59 C -ATOM 680 O CYS A 92 60.423 101.326 19.468 1.00 17.13 O -ATOM 681 CB CYS A 92 60.596 103.590 17.255 1.00 16.70 C -ATOM 682 SG CYS A 92 59.313 104.867 17.201 1.00 15.53 S -ATOM 683 H CYS A 92 58.254 102.305 16.386 1.00 0.00 H -ATOM 684 N VAL A 93 58.342 101.783 18.861 1.00 14.20 N -ATOM 685 CA VAL A 93 57.825 101.348 20.154 1.00 17.32 C -ATOM 686 C VAL A 93 56.686 100.396 19.829 1.00 14.92 C -ATOM 687 O VAL A 93 55.877 100.702 18.946 1.00 20.77 O -ATOM 688 CB VAL A 93 57.314 102.564 20.977 1.00 15.11 C -ATOM 689 CG1 VAL A 93 56.735 102.079 22.296 1.00 16.13 C -ATOM 690 CG2 VAL A 93 58.457 103.528 21.277 1.00 15.26 C -ATOM 691 H VAL A 93 57.697 102.057 18.177 1.00 0.00 H -ATOM 692 N LEU A 94 56.578 99.255 20.489 1.00 14.19 N -ATOM 693 CA LEU A 94 55.516 98.302 20.226 1.00 13.37 C -ATOM 694 C LEU A 94 54.882 97.976 21.574 1.00 18.27 C -ATOM 695 O LEU A 94 55.603 97.576 22.492 1.00 19.83 O -ATOM 696 CB LEU A 94 56.082 97.030 19.624 1.00 11.52 C -ATOM 697 CG LEU A 94 56.972 97.075 18.388 1.00 13.63 C -ATOM 698 CD1 LEU A 94 57.626 95.725 18.159 1.00 12.81 C -ATOM 699 CD2 LEU A 94 56.144 97.410 17.180 1.00 12.95 C -ATOM 700 H LEU A 94 57.228 99.041 21.190 1.00 0.00 H -ATOM 701 N VAL A 95 53.577 98.165 21.793 1.00 20.59 N -ATOM 702 CA VAL A 95 52.895 97.853 23.058 1.00 17.02 C -ATOM 703 C VAL A 95 51.965 96.670 22.796 1.00 21.16 C -ATOM 704 O VAL A 95 51.126 96.700 21.883 1.00 19.00 O -ATOM 705 CB VAL A 95 52.085 99.092 23.541 1.00 16.49 C -ATOM 706 CG1 VAL A 95 51.191 98.766 24.731 1.00 10.60 C -ATOM 707 CG2 VAL A 95 53.065 100.170 23.969 1.00 8.66 C -ATOM 708 H VAL A 95 53.037 98.469 21.037 1.00 0.00 H -ATOM 709 N THR A 96 52.079 95.646 23.628 1.00 23.63 N -ATOM 710 CA THR A 96 51.327 94.422 23.451 1.00 27.06 C -ATOM 711 C THR A 96 50.480 94.142 24.656 1.00 27.22 C -ATOM 712 O THR A 96 50.912 94.415 25.772 1.00 28.21 O -ATOM 713 CB THR A 96 52.222 93.216 23.317 1.00 26.91 C -ATOM 714 OG1 THR A 96 53.288 93.559 22.456 1.00 45.58 O -ATOM 715 CG2 THR A 96 51.454 92.042 22.819 1.00 20.85 C -ATOM 716 H THR A 96 52.700 95.690 24.378 1.00 0.00 H -ATOM 717 HG1 THR A 96 52.907 93.773 21.600 1.00 0.00 H -ATOM 718 N GLU A 97 49.325 93.533 24.422 1.00 30.69 N -ATOM 719 CA GLU A 97 48.492 92.988 25.481 1.00 33.72 C -ATOM 720 C GLU A 97 49.320 91.998 26.296 1.00 35.59 C -ATOM 721 O GLU A 97 49.363 92.038 27.519 1.00 37.52 O -ATOM 722 CB GLU A 97 47.303 92.348 24.779 1.00 39.22 C -ATOM 723 CG GLU A 97 46.618 91.091 25.315 1.00 48.95 C -ATOM 724 CD GLU A 97 45.908 91.235 26.649 1.00 54.01 C -ATOM 725 OE1 GLU A 97 45.005 92.067 26.742 1.00 61.05 O -ATOM 726 OE2 GLU A 97 46.262 90.510 27.584 1.00 57.77 O -ATOM 727 H GLU A 97 49.006 93.532 23.489 1.00 0.00 H -ATOM 728 N GLU A 98 50.040 91.142 25.580 1.00 38.65 N -ATOM 729 CA GLU A 98 50.888 90.132 26.173 1.00 40.42 C -ATOM 730 C GLU A 98 52.145 90.642 26.892 1.00 41.00 C -ATOM 731 O GLU A 98 52.684 89.879 27.694 1.00 44.60 O -ATOM 732 CB GLU A 98 51.275 89.156 25.061 1.00 41.08 C -ATOM 733 CG GLU A 98 50.815 87.723 25.233 1.00 49.87 C -ATOM 734 CD GLU A 98 49.309 87.572 25.184 1.00 56.05 C -ATOM 735 OE1 GLU A 98 48.744 87.600 24.091 1.00 60.82 O -ATOM 736 OE2 GLU A 98 48.704 87.428 26.245 1.00 62.65 O -ATOM 737 H GLU A 98 49.973 91.194 24.611 1.00 0.00 H -ATOM 738 N ASP A 99 52.702 91.848 26.684 1.00 38.10 N -ATOM 739 CA ASP A 99 53.952 92.219 27.345 1.00 38.10 C -ATOM 740 C ASP A 99 53.848 93.353 28.351 1.00 35.72 C -ATOM 741 O ASP A 99 53.276 94.414 28.085 1.00 36.55 O -ATOM 742 CB ASP A 99 55.012 92.592 26.302 1.00 40.56 C -ATOM 743 CG ASP A 99 55.602 91.372 25.600 1.00 45.97 C -ATOM 744 OD1 ASP A 99 56.348 90.624 26.239 1.00 50.33 O -ATOM 745 OD2 ASP A 99 55.310 91.169 24.420 1.00 44.33 O -ATOM 746 H ASP A 99 52.208 92.556 26.230 1.00 0.00 H -ATOM 747 N LYS A 100 54.395 93.108 29.543 1.00 33.19 N -ATOM 748 CA LYS A 100 54.414 94.072 30.639 1.00 34.31 C -ATOM 749 C LYS A 100 54.843 95.477 30.234 1.00 33.04 C -ATOM 750 O LYS A 100 54.142 96.460 30.503 1.00 33.79 O -ATOM 751 CB LYS A 100 55.341 93.550 31.736 1.00 36.69 C -ATOM 752 CG LYS A 100 55.683 94.527 32.863 1.00 47.46 C -ATOM 753 CD LYS A 100 56.716 93.940 33.819 1.00 58.91 C -ATOM 754 CE LYS A 100 57.208 94.996 34.801 1.00 62.37 C -ATOM 755 NZ LYS A 100 58.149 94.398 35.733 1.00 73.34 N -ATOM 756 H LYS A 100 54.756 92.211 29.681 1.00 0.00 H -ATOM 757 HZ1 LYS A 100 57.685 93.629 36.260 1.00 0.00 H -ATOM 758 HZ2 LYS A 100 58.960 94.015 35.205 1.00 0.00 H -ATOM 759 HZ3 LYS A 100 58.481 95.123 36.401 1.00 0.00 H -ATOM 760 N ASN A 101 55.981 95.569 29.562 1.00 34.94 N -ATOM 761 CA ASN A 101 56.563 96.840 29.167 1.00 32.66 C -ATOM 762 C ASN A 101 56.511 96.967 27.670 1.00 27.57 C -ATOM 763 O ASN A 101 56.239 95.980 26.994 1.00 29.37 O -ATOM 764 CB ASN A 101 58.023 96.938 29.604 1.00 39.05 C -ATOM 765 CG ASN A 101 58.228 96.797 31.109 1.00 45.40 C -ATOM 766 OD1 ASN A 101 58.761 95.797 31.592 1.00 49.19 O -ATOM 767 ND2 ASN A 101 57.803 97.731 31.951 1.00 50.74 N -ATOM 768 H ASN A 101 56.419 94.759 29.238 1.00 0.00 H -ATOM 769 HD21 ASN A 101 57.993 97.551 32.894 1.00 0.00 H -ATOM 770 HD22 ASN A 101 57.334 98.528 31.622 1.00 0.00 H -ATOM 771 N ALA A 102 56.720 98.175 27.162 1.00 23.59 N -ATOM 772 CA ALA A 102 56.769 98.402 25.736 1.00 22.51 C -ATOM 773 C ALA A 102 58.065 97.822 25.191 1.00 22.87 C -ATOM 774 O ALA A 102 59.074 97.748 25.901 1.00 24.50 O -ATOM 775 CB ALA A 102 56.740 99.893 25.421 1.00 20.11 C -ATOM 776 H ALA A 102 56.879 98.928 27.753 1.00 0.00 H -ATOM 777 N ILE A 103 58.020 97.398 23.940 1.00 19.75 N -ATOM 778 CA ILE A 103 59.157 96.847 23.268 1.00 21.56 C -ATOM 779 C ILE A 103 59.775 97.993 22.481 1.00 25.32 C -ATOM 780 O ILE A 103 59.101 98.670 21.690 1.00 24.05 O -ATOM 781 CB ILE A 103 58.667 95.709 22.366 1.00 21.17 C -ATOM 782 CG1 ILE A 103 58.017 94.603 23.175 1.00 23.48 C -ATOM 783 CG2 ILE A 103 59.844 95.115 21.641 1.00 26.76 C -ATOM 784 CD1 ILE A 103 56.485 94.550 23.052 1.00 27.94 C -ATOM 785 H ILE A 103 57.174 97.443 23.457 1.00 0.00 H -ATOM 786 N ILE A 104 61.063 98.261 22.713 1.00 27.23 N -ATOM 787 CA ILE A 104 61.743 99.318 21.980 1.00 24.23 C -ATOM 788 C ILE A 104 62.554 98.644 20.887 1.00 22.73 C -ATOM 789 O ILE A 104 63.375 97.762 21.147 1.00 24.87 O -ATOM 790 CB ILE A 104 62.635 100.130 22.952 1.00 22.38 C -ATOM 791 CG1 ILE A 104 61.820 100.639 24.150 1.00 15.70 C -ATOM 792 CG2 ILE A 104 63.244 101.310 22.197 1.00 24.90 C -ATOM 793 CD1 ILE A 104 60.584 101.479 23.806 1.00 20.21 C -ATOM 794 H ILE A 104 61.579 97.721 23.341 1.00 0.00 H -ATOM 795 N VAL A 105 62.241 99.000 19.649 1.00 22.13 N -ATOM 796 CA VAL A 105 62.886 98.406 18.502 1.00 22.89 C -ATOM 797 C VAL A 105 64.323 98.861 18.440 1.00 24.32 C -ATOM 798 O VAL A 105 64.634 100.021 18.648 1.00 24.79 O -ATOM 799 CB VAL A 105 62.137 98.797 17.190 1.00 22.04 C -ATOM 800 CG1 VAL A 105 62.806 98.196 15.953 1.00 11.09 C -ATOM 801 CG2 VAL A 105 60.722 98.230 17.246 1.00 17.53 C -ATOM 802 H VAL A 105 61.614 99.743 19.521 1.00 0.00 H -ATOM 803 N GLU A 106 65.185 97.908 18.121 1.00 28.58 N -ATOM 804 CA GLU A 106 66.617 98.106 17.962 1.00 26.93 C -ATOM 805 C GLU A 106 66.931 99.240 16.983 1.00 23.25 C -ATOM 806 O GLU A 106 66.257 99.334 15.951 1.00 19.09 O -ATOM 807 CB GLU A 106 67.276 96.825 17.428 1.00 33.19 C -ATOM 808 CG GLU A 106 67.159 95.533 18.253 1.00 45.07 C -ATOM 809 CD GLU A 106 65.888 94.704 18.048 1.00 49.98 C -ATOM 810 OE1 GLU A 106 64.885 94.990 18.702 1.00 53.59 O -ATOM 811 OE2 GLU A 106 65.907 93.754 17.258 1.00 53.23 O -ATOM 812 H GLU A 106 64.801 97.037 17.920 1.00 0.00 H -ATOM 813 N PRO A 107 67.978 100.061 17.176 1.00 20.92 N -ATOM 814 CA PRO A 107 68.349 101.164 16.307 1.00 21.54 C -ATOM 815 C PRO A 107 68.452 100.786 14.850 1.00 24.74 C -ATOM 816 O PRO A 107 68.080 101.553 13.973 1.00 23.73 O -ATOM 817 CB PRO A 107 69.652 101.662 16.870 1.00 19.86 C -ATOM 818 CG PRO A 107 69.456 101.475 18.346 1.00 19.44 C -ATOM 819 CD PRO A 107 68.833 100.077 18.357 1.00 24.69 C -ATOM 820 N GLU A 108 68.906 99.560 14.595 1.00 30.77 N -ATOM 821 CA GLU A 108 69.110 99.079 13.241 1.00 34.75 C -ATOM 822 C GLU A 108 67.819 99.011 12.476 1.00 35.03 C -ATOM 823 O GLU A 108 67.804 99.226 11.272 1.00 39.48 O -ATOM 824 CB GLU A 108 69.682 97.678 13.190 1.00 39.72 C -ATOM 825 CG GLU A 108 70.872 97.440 14.100 1.00 53.97 C -ATOM 826 CD GLU A 108 70.469 96.963 15.488 1.00 57.28 C -ATOM 827 OE1 GLU A 108 70.015 95.819 15.613 1.00 60.25 O -ATOM 828 OE2 GLU A 108 70.618 97.741 16.432 1.00 58.98 O -ATOM 829 H GLU A 108 69.082 98.970 15.349 1.00 0.00 H -ATOM 830 N LYS A 109 66.753 98.683 13.196 1.00 36.14 N -ATOM 831 CA LYS A 109 65.461 98.449 12.596 1.00 34.01 C -ATOM 832 C LYS A 109 64.439 99.543 12.876 1.00 29.42 C -ATOM 833 O LYS A 109 63.264 99.344 12.563 1.00 30.69 O -ATOM 834 CB LYS A 109 64.959 97.103 13.113 1.00 39.57 C -ATOM 835 CG LYS A 109 65.911 95.939 12.870 1.00 47.77 C -ATOM 836 CD LYS A 109 65.420 94.704 13.618 1.00 61.46 C -ATOM 837 CE LYS A 109 66.543 93.693 13.875 1.00 65.50 C -ATOM 838 NZ LYS A 109 67.514 94.205 14.831 1.00 71.82 N -ATOM 839 H LYS A 109 66.806 98.673 14.169 1.00 0.00 H -ATOM 840 HZ1 LYS A 109 67.030 94.424 15.723 1.00 0.00 H -ATOM 841 HZ2 LYS A 109 68.259 93.503 15.004 1.00 0.00 H -ATOM 842 HZ3 LYS A 109 67.942 95.076 14.456 1.00 0.00 H -ATOM 843 N ARG A 110 64.813 100.689 13.450 1.00 24.54 N -ATOM 844 CA ARG A 110 63.834 101.681 13.852 1.00 16.52 C -ATOM 845 C ARG A 110 63.248 102.533 12.771 1.00 21.61 C -ATOM 846 O ARG A 110 63.940 102.868 11.815 1.00 27.51 O -ATOM 847 CB ARG A 110 64.376 102.656 14.843 1.00 16.09 C -ATOM 848 CG ARG A 110 64.438 102.119 16.233 1.00 15.07 C -ATOM 849 CD ARG A 110 64.806 103.283 17.107 1.00 5.07 C -ATOM 850 NE ARG A 110 65.154 102.756 18.407 1.00 6.72 N -ATOM 851 CZ ARG A 110 65.958 103.391 19.254 1.00 14.59 C -ATOM 852 NH1 ARG A 110 66.502 104.583 18.968 1.00 11.69 N -ATOM 853 NH2 ARG A 110 66.210 102.812 20.427 1.00 14.25 N -ATOM 854 H ARG A 110 65.757 100.946 13.448 1.00 0.00 H -ATOM 855 HE ARG A 110 64.752 101.919 18.695 1.00 0.00 H -ATOM 856 HH11 ARG A 110 66.318 105.028 18.091 1.00 0.00 H -ATOM 857 HH12 ARG A 110 67.095 105.032 19.637 1.00 0.00 H -ATOM 858 HH21 ARG A 110 65.799 101.926 20.640 1.00 0.00 H -ATOM 859 HH22 ARG A 110 66.806 103.262 21.090 1.00 0.00 H -ATOM 860 N GLY A 111 62.000 102.939 13.001 1.00 20.33 N -ATOM 861 CA GLY A 111 61.256 103.810 12.116 1.00 20.46 C -ATOM 862 C GLY A 111 60.400 104.741 12.961 1.00 19.04 C -ATOM 863 O GLY A 111 60.503 104.717 14.198 1.00 24.65 O -ATOM 864 H GLY A 111 61.565 102.675 13.834 1.00 0.00 H -ATOM 865 N LYS A 112 59.531 105.533 12.330 1.00 13.49 N -ATOM 866 CA LYS A 112 58.721 106.509 13.059 1.00 14.84 C -ATOM 867 C LYS A 112 57.429 106.112 13.750 1.00 12.71 C -ATOM 868 O LYS A 112 56.880 106.920 14.501 1.00 11.92 O -ATOM 869 CB LYS A 112 58.356 107.684 12.159 1.00 8.47 C -ATOM 870 CG LYS A 112 57.597 107.402 10.889 1.00 16.74 C -ATOM 871 CD LYS A 112 57.219 108.766 10.366 1.00 18.90 C -ATOM 872 CE LYS A 112 56.438 108.725 9.069 1.00 27.70 C -ATOM 873 NZ LYS A 112 57.258 108.362 7.933 1.00 37.37 N -ATOM 874 H LYS A 112 59.479 105.498 11.362 1.00 0.00 H -ATOM 875 HZ1 LYS A 112 57.692 107.435 8.118 1.00 0.00 H -ATOM 876 HZ2 LYS A 112 56.661 108.293 7.084 1.00 0.00 H -ATOM 877 HZ3 LYS A 112 58.001 109.071 7.778 1.00 0.00 H -ATOM 878 N TYR A 113 56.882 104.924 13.553 1.00 12.78 N -ATOM 879 CA TYR A 113 55.582 104.640 14.119 1.00 9.76 C -ATOM 880 C TYR A 113 55.560 103.877 15.419 1.00 9.92 C -ATOM 881 O TYR A 113 56.472 103.102 15.693 1.00 14.80 O -ATOM 882 CB TYR A 113 54.781 103.906 13.077 1.00 8.54 C -ATOM 883 CG TYR A 113 54.501 104.787 11.873 1.00 6.70 C -ATOM 884 CD1 TYR A 113 53.746 105.937 12.012 1.00 12.49 C -ATOM 885 CD2 TYR A 113 54.957 104.406 10.630 1.00 12.75 C -ATOM 886 CE1 TYR A 113 53.396 106.671 10.904 1.00 4.56 C -ATOM 887 CE2 TYR A 113 54.617 105.143 9.510 1.00 9.08 C -ATOM 888 CZ TYR A 113 53.808 106.249 9.659 1.00 11.85 C -ATOM 889 OH TYR A 113 53.358 106.927 8.544 1.00 15.37 O -ATOM 890 H TYR A 113 57.383 104.202 13.128 1.00 0.00 H -ATOM 891 HH TYR A 113 53.940 106.752 7.807 1.00 0.00 H -ATOM 892 N VAL A 114 54.557 104.090 16.266 1.00 13.68 N -ATOM 893 CA VAL A 114 54.386 103.382 17.534 1.00 11.27 C -ATOM 894 C VAL A 114 53.214 102.459 17.254 1.00 16.50 C -ATOM 895 O VAL A 114 52.243 102.929 16.644 1.00 17.24 O -ATOM 896 CB VAL A 114 54.000 104.351 18.683 1.00 14.01 C -ATOM 897 CG1 VAL A 114 53.720 103.609 19.997 1.00 8.89 C -ATOM 898 CG2 VAL A 114 55.138 105.327 18.878 1.00 16.43 C -ATOM 899 H VAL A 114 53.845 104.686 15.975 1.00 0.00 H -ATOM 900 N VAL A 115 53.215 101.190 17.648 1.00 14.26 N -ATOM 901 CA VAL A 115 52.078 100.333 17.368 1.00 9.16 C -ATOM 902 C VAL A 115 51.601 99.710 18.650 1.00 11.12 C -ATOM 903 O VAL A 115 52.380 99.081 19.375 1.00 14.06 O -ATOM 904 CB VAL A 115 52.441 99.192 16.385 1.00 13.20 C -ATOM 905 CG1 VAL A 115 51.178 98.379 15.982 1.00 10.29 C -ATOM 906 CG2 VAL A 115 53.105 99.804 15.159 1.00 16.45 C -ATOM 907 H VAL A 115 53.992 100.817 18.117 1.00 0.00 H -ATOM 908 N CYS A 116 50.331 99.850 18.969 1.00 9.28 N -ATOM 909 CA CYS A 116 49.801 99.210 20.157 1.00 12.05 C -ATOM 910 C CYS A 116 48.895 98.163 19.558 1.00 12.55 C -ATOM 911 O CYS A 116 48.120 98.502 18.657 1.00 15.61 O -ATOM 912 CB CYS A 116 48.991 100.170 20.963 1.00 5.44 C -ATOM 913 SG CYS A 116 49.761 101.785 21.133 1.00 20.22 S -ATOM 914 H CYS A 116 49.726 100.345 18.381 1.00 0.00 H -ATOM 915 N PHE A 117 48.950 96.908 19.976 1.00 12.15 N -ATOM 916 CA PHE A 117 48.112 95.900 19.360 1.00 16.44 C -ATOM 917 C PHE A 117 47.712 94.840 20.366 1.00 17.47 C -ATOM 918 O PHE A 117 48.413 94.616 21.369 1.00 25.44 O -ATOM 919 CB PHE A 117 48.880 95.253 18.173 1.00 17.86 C -ATOM 920 CG PHE A 117 50.165 94.509 18.550 1.00 13.49 C -ATOM 921 CD1 PHE A 117 51.355 95.196 18.702 1.00 16.23 C -ATOM 922 CD2 PHE A 117 50.121 93.147 18.787 1.00 14.28 C -ATOM 923 CE1 PHE A 117 52.491 94.525 19.108 1.00 13.45 C -ATOM 924 CE2 PHE A 117 51.257 92.487 19.192 1.00 11.06 C -ATOM 925 CZ PHE A 117 52.441 93.172 19.347 1.00 11.48 C -ATOM 926 H PHE A 117 49.538 96.644 20.715 1.00 0.00 H -ATOM 927 N ASP A 118 46.576 94.195 20.142 1.00 21.20 N -ATOM 928 CA ASP A 118 46.191 93.016 20.912 1.00 22.72 C -ATOM 929 C ASP A 118 46.330 91.946 19.827 1.00 20.55 C -ATOM 930 O ASP A 118 45.625 92.008 18.815 1.00 23.92 O -ATOM 931 CB ASP A 118 44.728 93.090 21.408 1.00 25.66 C -ATOM 932 CG ASP A 118 44.256 92.039 22.418 1.00 27.76 C -ATOM 933 OD1 ASP A 118 44.672 90.885 22.329 1.00 33.09 O -ATOM 934 OD2 ASP A 118 43.454 92.374 23.298 1.00 32.97 O -ATOM 935 H ASP A 118 46.000 94.515 19.419 1.00 0.00 H -ATOM 936 N PRO A 119 47.231 90.967 19.944 1.00 19.90 N -ATOM 937 CA PRO A 119 47.491 89.982 18.904 1.00 19.34 C -ATOM 938 C PRO A 119 46.381 88.953 18.663 1.00 20.36 C -ATOM 939 O PRO A 119 46.215 88.537 17.513 1.00 16.22 O -ATOM 940 CB PRO A 119 48.815 89.370 19.322 1.00 16.50 C -ATOM 941 CG PRO A 119 48.780 89.437 20.823 1.00 20.17 C -ATOM 942 CD PRO A 119 48.134 90.789 21.079 1.00 22.18 C -ATOM 943 N LEU A 120 45.595 88.509 19.656 1.00 18.83 N -ATOM 944 CA LEU A 120 44.509 87.558 19.438 1.00 18.73 C -ATOM 945 C LEU A 120 43.569 87.853 20.584 1.00 23.78 C -ATOM 946 O LEU A 120 43.787 87.412 21.710 1.00 26.70 O -ATOM 947 CB LEU A 120 45.042 86.141 19.527 1.00 20.00 C -ATOM 948 CG LEU A 120 44.281 85.023 18.864 1.00 21.32 C -ATOM 949 CD1 LEU A 120 44.080 85.319 17.393 1.00 19.68 C -ATOM 950 CD2 LEU A 120 45.083 83.741 19.001 1.00 23.09 C -ATOM 951 H LEU A 120 45.740 88.800 20.576 1.00 0.00 H -ATOM 952 N ASP A 121 42.596 88.718 20.344 1.00 25.57 N -ATOM 953 CA ASP A 121 41.676 89.129 21.376 1.00 30.96 C -ATOM 954 C ASP A 121 40.619 88.064 21.597 1.00 35.54 C -ATOM 955 O ASP A 121 39.924 87.667 20.648 1.00 36.45 O -ATOM 956 CB ASP A 121 41.052 90.448 20.946 1.00 37.63 C -ATOM 957 CG ASP A 121 40.013 91.003 21.904 1.00 41.12 C -ATOM 958 OD1 ASP A 121 40.307 91.094 23.089 1.00 41.04 O -ATOM 959 OD2 ASP A 121 38.917 91.350 21.472 1.00 40.40 O -ATOM 960 H ASP A 121 42.487 89.074 19.439 1.00 0.00 H -ATOM 961 N GLY A 122 40.483 87.589 22.826 1.00 38.08 N -ATOM 962 CA GLY A 122 39.509 86.580 23.138 1.00 38.17 C -ATOM 963 C GLY A 122 40.047 85.219 22.766 1.00 38.20 C -ATOM 964 O GLY A 122 39.256 84.370 22.348 1.00 33.97 O -ATOM 965 H GLY A 122 40.986 87.917 23.613 1.00 0.00 H -ATOM 966 N SER A 123 41.351 84.956 22.918 1.00 38.21 N -ATOM 967 CA SER A 123 41.945 83.670 22.571 1.00 39.94 C -ATOM 968 C SER A 123 41.280 82.496 23.283 1.00 42.58 C -ATOM 969 O SER A 123 41.353 81.356 22.827 1.00 42.65 O -ATOM 970 CB SER A 123 43.423 83.678 22.910 1.00 38.75 C -ATOM 971 OG SER A 123 43.814 84.715 23.816 1.00 52.06 O -ATOM 972 H SER A 123 41.914 85.656 23.331 1.00 0.00 H -ATOM 973 HG SER A 123 43.256 84.851 24.605 1.00 0.00 H -ATOM 974 N SER A 124 40.591 82.743 24.404 1.00 46.44 N -ATOM 975 CA SER A 124 39.827 81.734 25.144 1.00 48.69 C -ATOM 976 C SER A 124 38.719 81.133 24.249 1.00 47.69 C -ATOM 977 O SER A 124 38.511 79.916 24.156 1.00 48.75 O -ATOM 978 CB SER A 124 39.272 82.461 26.383 1.00 50.05 C -ATOM 979 OG SER A 124 40.241 83.372 26.930 1.00 61.75 O -ATOM 980 H SER A 124 40.646 83.639 24.812 1.00 0.00 H -ATOM 981 HG SER A 124 39.895 84.223 27.292 1.00 0.00 H -ATOM 982 N ASN A 125 38.088 82.019 23.468 1.00 46.68 N -ATOM 983 CA ASN A 125 36.988 81.703 22.569 1.00 44.58 C -ATOM 984 C ASN A 125 37.245 80.733 21.429 1.00 42.75 C -ATOM 985 O ASN A 125 36.284 80.214 20.836 1.00 41.48 O -ATOM 986 CB ASN A 125 36.453 82.989 21.973 1.00 48.36 C -ATOM 987 CG ASN A 125 35.719 83.838 22.993 1.00 50.86 C -ATOM 988 OD1 ASN A 125 35.031 83.331 23.880 1.00 55.37 O -ATOM 989 ND2 ASN A 125 35.889 85.151 22.960 1.00 56.91 N -ATOM 990 H ASN A 125 38.402 82.950 23.489 1.00 0.00 H -ATOM 991 HD21 ASN A 125 35.350 85.707 23.571 1.00 0.00 H -ATOM 992 HD22 ASN A 125 36.535 85.516 22.321 1.00 0.00 H -ATOM 993 N ILE A 126 38.503 80.381 21.145 1.00 40.40 N -ATOM 994 CA ILE A 126 38.798 79.509 20.017 1.00 39.84 C -ATOM 995 C ILE A 126 38.153 78.163 20.259 1.00 37.56 C -ATOM 996 O ILE A 126 37.645 77.585 19.304 1.00 40.10 O -ATOM 997 CB ILE A 126 40.318 79.292 19.814 1.00 41.17 C -ATOM 998 CG1 ILE A 126 41.022 80.625 19.754 1.00 44.98 C -ATOM 999 CG2 ILE A 126 40.582 78.582 18.484 1.00 39.70 C -ATOM 1000 CD1 ILE A 126 42.543 80.501 19.765 1.00 49.73 C -ATOM 1001 H ILE A 126 39.232 80.676 21.735 1.00 0.00 H -ATOM 1002 N ASP A 127 38.054 77.659 21.495 1.00 34.43 N -ATOM 1003 CA ASP A 127 37.439 76.349 21.722 1.00 33.68 C -ATOM 1004 C ASP A 127 35.961 76.267 21.353 1.00 29.71 C -ATOM 1005 O ASP A 127 35.424 75.186 21.117 1.00 32.63 O -ATOM 1006 CB ASP A 127 37.542 75.931 23.181 1.00 39.96 C -ATOM 1007 CG ASP A 127 38.914 76.071 23.823 1.00 47.18 C -ATOM 1008 OD1 ASP A 127 39.880 75.491 23.315 1.00 50.20 O -ATOM 1009 OD2 ASP A 127 38.993 76.762 24.844 1.00 49.04 O -ATOM 1010 H ASP A 127 38.348 78.203 22.260 1.00 0.00 H -ATOM 1011 N CYS A 128 35.279 77.397 21.303 1.00 25.79 N -ATOM 1012 CA CYS A 128 33.873 77.398 21.005 1.00 25.35 C -ATOM 1013 C CYS A 128 33.634 77.884 19.582 1.00 26.10 C -ATOM 1014 O CYS A 128 32.492 78.135 19.195 1.00 29.88 O -ATOM 1015 CB CYS A 128 33.190 78.292 22.063 1.00 26.07 C -ATOM 1016 SG CYS A 128 33.675 77.919 23.787 1.00 35.46 S -ATOM 1017 H CYS A 128 35.717 78.251 21.497 1.00 0.00 H -ATOM 1018 N LEU A 129 34.715 77.973 18.787 1.00 25.50 N -ATOM 1019 CA LEU A 129 34.798 78.509 17.421 1.00 23.39 C -ATOM 1020 C LEU A 129 34.200 79.884 17.169 1.00 24.53 C -ATOM 1021 O LEU A 129 33.792 80.266 16.064 1.00 21.95 O -ATOM 1022 CB LEU A 129 34.178 77.581 16.386 1.00 22.07 C -ATOM 1023 CG LEU A 129 34.750 76.205 16.071 1.00 31.22 C -ATOM 1024 CD1 LEU A 129 34.417 75.930 14.618 1.00 29.76 C -ATOM 1025 CD2 LEU A 129 36.254 76.133 16.221 1.00 30.85 C -ATOM 1026 H LEU A 129 35.572 77.643 19.131 1.00 0.00 H -ATOM 1027 N VAL A 130 34.289 80.679 18.237 1.00 28.74 N -ATOM 1028 CA VAL A 130 33.807 82.057 18.264 1.00 31.79 C -ATOM 1029 C VAL A 130 34.802 82.878 17.454 1.00 29.80 C -ATOM 1030 O VAL A 130 36.005 82.646 17.620 1.00 33.96 O -ATOM 1031 CB VAL A 130 33.760 82.509 19.752 1.00 31.72 C -ATOM 1032 CG1 VAL A 130 33.452 83.993 19.887 1.00 32.82 C -ATOM 1033 CG2 VAL A 130 32.699 81.675 20.473 1.00 33.71 C -ATOM 1034 H VAL A 130 34.819 80.374 19.002 1.00 0.00 H -ATOM 1035 N SER A 131 34.371 83.774 16.574 1.00 27.57 N -ATOM 1036 CA SER A 131 35.295 84.635 15.871 1.00 26.19 C -ATOM 1037 C SER A 131 36.028 85.568 16.821 1.00 25.84 C -ATOM 1038 O SER A 131 35.437 86.168 17.727 1.00 26.45 O -ATOM 1039 CB SER A 131 34.523 85.424 14.845 1.00 28.25 C -ATOM 1040 OG SER A 131 33.837 84.512 13.990 1.00 40.73 O -ATOM 1041 H SER A 131 33.430 83.809 16.328 1.00 0.00 H -ATOM 1042 HG SER A 131 34.468 83.848 13.706 1.00 0.00 H -ATOM 1043 N ILE A 132 37.338 85.591 16.603 1.00 24.92 N -ATOM 1044 CA ILE A 132 38.324 86.333 17.388 1.00 21.25 C -ATOM 1045 C ILE A 132 39.082 87.229 16.403 1.00 20.28 C -ATOM 1046 O ILE A 132 38.806 87.157 15.198 1.00 18.10 O -ATOM 1047 CB ILE A 132 39.321 85.351 18.088 1.00 23.17 C -ATOM 1048 CG1 ILE A 132 39.835 84.361 17.064 1.00 19.72 C -ATOM 1049 CG2 ILE A 132 38.649 84.606 19.242 1.00 22.79 C -ATOM 1050 CD1 ILE A 132 40.875 83.410 17.633 1.00 29.86 C -ATOM 1051 H ILE A 132 37.655 85.131 15.797 1.00 0.00 H -ATOM 1052 N GLY A 133 40.056 88.053 16.801 1.00 17.47 N -ATOM 1053 CA GLY A 133 40.786 88.855 15.829 1.00 15.50 C -ATOM 1054 C GLY A 133 41.965 89.619 16.398 1.00 14.07 C -ATOM 1055 O GLY A 133 42.245 89.529 17.595 1.00 21.17 O -ATOM 1056 H GLY A 133 40.306 88.138 17.746 1.00 0.00 H -ATOM 1057 N THR A 134 42.687 90.349 15.569 1.00 14.65 N -ATOM 1058 CA THR A 134 43.836 91.136 16.001 1.00 11.47 C -ATOM 1059 C THR A 134 43.401 92.598 15.971 1.00 13.57 C -ATOM 1060 O THR A 134 42.799 93.026 14.986 1.00 9.65 O -ATOM 1061 CB THR A 134 45.000 90.890 15.022 1.00 13.48 C -ATOM 1062 OG1 THR A 134 45.252 89.494 15.114 1.00 10.11 O -ATOM 1063 CG2 THR A 134 46.262 91.709 15.302 1.00 10.79 C -ATOM 1064 H THR A 134 42.428 90.398 14.625 1.00 0.00 H -ATOM 1065 HG1 THR A 134 45.447 89.264 16.029 1.00 0.00 H -ATOM 1066 N ILE A 135 43.662 93.405 16.983 1.00 11.27 N -ATOM 1067 CA ILE A 135 43.261 94.799 16.979 1.00 11.09 C -ATOM 1068 C ILE A 135 44.562 95.597 17.010 1.00 12.29 C -ATOM 1069 O ILE A 135 45.512 95.177 17.690 1.00 12.79 O -ATOM 1070 CB ILE A 135 42.404 95.113 18.233 1.00 6.10 C -ATOM 1071 CG1 ILE A 135 41.250 94.133 18.415 1.00 8.82 C -ATOM 1072 CG2 ILE A 135 41.804 96.496 18.045 1.00 13.17 C -ATOM 1073 CD1 ILE A 135 40.629 94.267 19.815 1.00 2.00 C -ATOM 1074 H ILE A 135 44.207 93.081 17.734 1.00 0.00 H -ATOM 1075 N PHE A 136 44.654 96.736 16.319 1.00 10.49 N -ATOM 1076 CA PHE A 136 45.866 97.556 16.326 1.00 11.91 C -ATOM 1077 C PHE A 136 45.601 99.061 16.165 1.00 11.63 C -ATOM 1078 O PHE A 136 44.665 99.510 15.479 1.00 9.37 O -ATOM 1079 CB PHE A 136 46.829 97.085 15.208 1.00 2.00 C -ATOM 1080 CG PHE A 136 46.313 97.235 13.787 1.00 2.00 C -ATOM 1081 CD1 PHE A 136 45.478 96.290 13.240 1.00 2.13 C -ATOM 1082 CD2 PHE A 136 46.650 98.346 13.050 1.00 3.15 C -ATOM 1083 CE1 PHE A 136 44.959 96.468 11.978 1.00 6.50 C -ATOM 1084 CE2 PHE A 136 46.127 98.528 11.783 1.00 9.68 C -ATOM 1085 CZ PHE A 136 45.280 97.589 11.246 1.00 8.40 C -ATOM 1086 H PHE A 136 43.879 97.051 15.805 1.00 0.00 H -ATOM 1087 N GLY A 137 46.424 99.865 16.813 1.00 8.35 N -ATOM 1088 CA GLY A 137 46.371 101.306 16.704 1.00 14.24 C -ATOM 1089 C GLY A 137 47.790 101.743 16.406 1.00 14.48 C -ATOM 1090 O GLY A 137 48.725 101.210 17.010 1.00 18.56 O -ATOM 1091 H GLY A 137 47.137 99.485 17.366 1.00 0.00 H -ATOM 1092 N ILE A 138 47.982 102.661 15.467 1.00 15.50 N -ATOM 1093 CA ILE A 138 49.310 103.128 15.073 1.00 13.82 C -ATOM 1094 C ILE A 138 49.457 104.635 15.352 1.00 18.16 C -ATOM 1095 O ILE A 138 48.631 105.447 14.896 1.00 16.97 O -ATOM 1096 CB ILE A 138 49.527 102.845 13.550 1.00 12.47 C -ATOM 1097 CG1 ILE A 138 49.316 101.366 13.226 1.00 8.67 C -ATOM 1098 CG2 ILE A 138 50.951 103.283 13.157 1.00 6.69 C -ATOM 1099 CD1 ILE A 138 49.156 101.123 11.707 1.00 10.22 C -ATOM 1100 H ILE A 138 47.211 103.081 15.036 1.00 0.00 H -ATOM 1101 N TYR A 139 50.459 105.050 16.130 1.00 18.87 N -ATOM 1102 CA TYR A 139 50.766 106.464 16.355 1.00 17.83 C -ATOM 1103 C TYR A 139 52.059 106.783 15.625 1.00 19.24 C -ATOM 1104 O TYR A 139 52.773 105.905 15.137 1.00 20.48 O -ATOM 1105 CB TYR A 139 51.028 106.823 17.813 1.00 11.06 C -ATOM 1106 CG TYR A 139 49.831 106.697 18.711 1.00 10.11 C -ATOM 1107 CD1 TYR A 139 48.822 107.646 18.671 1.00 8.48 C -ATOM 1108 CD2 TYR A 139 49.788 105.635 19.588 1.00 15.17 C -ATOM 1109 CE1 TYR A 139 47.768 107.548 19.555 1.00 3.98 C -ATOM 1110 CE2 TYR A 139 48.739 105.534 20.469 1.00 12.91 C -ATOM 1111 CZ TYR A 139 47.743 106.492 20.454 1.00 12.23 C -ATOM 1112 OH TYR A 139 46.713 106.331 21.363 1.00 23.89 O -ATOM 1113 H TYR A 139 51.065 104.368 16.480 1.00 0.00 H -ATOM 1114 HH TYR A 139 46.122 107.084 21.411 1.00 0.00 H -ATOM 1115 N ARG A 140 52.375 108.061 15.593 1.00 18.68 N -ATOM 1116 CA ARG A 140 53.573 108.602 15.004 1.00 20.98 C -ATOM 1117 C ARG A 140 54.331 109.116 16.221 1.00 22.50 C -ATOM 1118 O ARG A 140 53.687 109.792 17.022 1.00 27.02 O -ATOM 1119 CB ARG A 140 53.159 109.719 14.082 1.00 21.06 C -ATOM 1120 CG ARG A 140 54.290 110.360 13.321 1.00 33.47 C -ATOM 1121 CD ARG A 140 53.678 111.388 12.405 1.00 37.00 C -ATOM 1122 NE ARG A 140 54.699 111.870 11.490 1.00 54.50 N -ATOM 1123 CZ ARG A 140 54.565 111.790 10.160 1.00 60.89 C -ATOM 1124 NH1 ARG A 140 53.482 111.243 9.591 1.00 67.48 N -ATOM 1125 NH2 ARG A 140 55.538 112.253 9.370 1.00 62.37 N -ATOM 1126 H ARG A 140 51.821 108.700 16.072 1.00 0.00 H -ATOM 1127 HE ARG A 140 55.516 112.266 11.854 1.00 0.00 H -ATOM 1128 HH11 ARG A 140 52.742 110.872 10.154 1.00 0.00 H -ATOM 1129 HH12 ARG A 140 53.425 111.190 8.592 1.00 0.00 H -ATOM 1130 HH21 ARG A 140 56.367 112.649 9.763 1.00 0.00 H -ATOM 1131 HH22 ARG A 140 55.439 112.179 8.377 1.00 0.00 H -ATOM 1132 N LYS A 141 55.605 108.782 16.452 1.00 24.57 N -ATOM 1133 CA LYS A 141 56.407 109.322 17.549 1.00 26.81 C -ATOM 1134 C LYS A 141 56.758 110.722 17.073 1.00 25.13 C -ATOM 1135 O LYS A 141 57.255 110.870 15.959 1.00 29.10 O -ATOM 1136 CB LYS A 141 57.691 108.518 17.744 1.00 23.09 C -ATOM 1137 CG LYS A 141 58.705 109.143 18.685 1.00 24.61 C -ATOM 1138 CD LYS A 141 59.899 108.211 18.824 1.00 19.03 C -ATOM 1139 CE LYS A 141 61.055 108.923 19.480 1.00 15.49 C -ATOM 1140 NZ LYS A 141 60.761 109.365 20.825 1.00 17.50 N -ATOM 1141 H LYS A 141 56.077 108.238 15.794 1.00 0.00 H -ATOM 1142 HZ1 LYS A 141 59.936 109.998 20.815 1.00 0.00 H -ATOM 1143 HZ2 LYS A 141 60.557 108.541 21.423 1.00 0.00 H -ATOM 1144 HZ3 LYS A 141 61.583 109.877 21.204 1.00 0.00 H -ATOM 1145 N ASN A 142 56.455 111.748 17.853 1.00 27.86 N -ATOM 1146 CA ASN A 142 56.677 113.140 17.479 1.00 28.12 C -ATOM 1147 C ASN A 142 57.878 113.799 18.114 1.00 29.25 C -ATOM 1148 O ASN A 142 58.411 114.769 17.556 1.00 26.62 O -ATOM 1149 CB ASN A 142 55.474 113.973 17.842 1.00 31.27 C -ATOM 1150 CG ASN A 142 54.183 113.488 17.222 1.00 34.79 C -ATOM 1151 OD1 ASN A 142 53.932 113.710 16.037 1.00 35.69 O -ATOM 1152 ND2 ASN A 142 53.309 112.829 17.980 1.00 30.49 N -ATOM 1153 H ASN A 142 55.972 111.550 18.675 1.00 0.00 H -ATOM 1154 HD21 ASN A 142 52.527 112.482 17.519 1.00 0.00 H -ATOM 1155 HD22 ASN A 142 53.480 112.692 18.939 1.00 0.00 H -ATOM 1156 N SER A 143 58.234 113.302 19.307 1.00 25.45 N -ATOM 1157 CA SER A 143 59.344 113.814 20.070 1.00 26.12 C -ATOM 1158 C SER A 143 60.703 113.413 19.474 1.00 30.63 C -ATOM 1159 O SER A 143 60.784 112.566 18.581 1.00 29.50 O -ATOM 1160 CB SER A 143 59.191 113.309 21.501 1.00 20.87 C -ATOM 1161 OG SER A 143 59.373 111.899 21.589 1.00 23.45 O -ATOM 1162 H SER A 143 57.750 112.536 19.662 1.00 0.00 H -ATOM 1163 HG SER A 143 58.599 111.457 21.258 1.00 0.00 H -ATOM 1164 N THR A 144 61.804 113.973 19.981 1.00 34.02 N -ATOM 1165 CA THR A 144 63.172 113.797 19.507 1.00 36.79 C -ATOM 1166 C THR A 144 64.103 113.009 20.421 1.00 33.25 C -ATOM 1167 O THR A 144 65.272 112.775 20.083 1.00 34.16 O -ATOM 1168 CB THR A 144 63.795 115.188 19.254 1.00 41.07 C -ATOM 1169 OG1 THR A 144 63.353 116.017 20.329 1.00 48.57 O -ATOM 1170 CG2 THR A 144 63.389 115.813 17.926 1.00 42.96 C -ATOM 1171 H THR A 144 61.686 114.499 20.783 1.00 0.00 H -ATOM 1172 HG1 THR A 144 62.487 116.279 20.003 1.00 0.00 H -ATOM 1173 N ASP A 145 63.647 112.654 21.610 1.00 29.67 N -ATOM 1174 CA ASP A 145 64.492 111.895 22.509 1.00 35.91 C -ATOM 1175 C ASP A 145 64.384 110.416 22.205 1.00 37.40 C -ATOM 1176 O ASP A 145 63.710 110.043 21.245 1.00 39.92 O -ATOM 1177 CB ASP A 145 64.109 112.113 23.956 1.00 40.78 C -ATOM 1178 CG ASP A 145 62.895 112.966 24.186 1.00 48.29 C -ATOM 1179 OD1 ASP A 145 63.035 114.192 24.094 1.00 55.60 O -ATOM 1180 OD2 ASP A 145 61.836 112.381 24.420 1.00 51.91 O -ATOM 1181 H ASP A 145 62.697 112.766 21.804 1.00 0.00 H -ATOM 1182 N GLU A 146 65.091 109.562 22.938 1.00 37.88 N -ATOM 1183 CA GLU A 146 64.961 108.127 22.789 1.00 38.58 C -ATOM 1184 C GLU A 146 63.527 107.621 22.837 1.00 35.90 C -ATOM 1185 O GLU A 146 62.743 108.126 23.645 1.00 40.74 O -ATOM 1186 CB GLU A 146 65.763 107.407 23.877 1.00 38.82 C -ATOM 1187 CG GLU A 146 67.189 107.119 23.428 1.00 52.66 C -ATOM 1188 CD GLU A 146 67.315 106.255 22.168 1.00 62.54 C -ATOM 1189 OE1 GLU A 146 67.198 105.026 22.266 1.00 65.24 O -ATOM 1190 OE2 GLU A 146 67.534 106.820 21.089 1.00 63.81 O -ATOM 1191 H GLU A 146 65.771 109.929 23.536 1.00 0.00 H -ATOM 1192 N PRO A 147 63.126 106.649 22.003 1.00 32.08 N -ATOM 1193 CA PRO A 147 61.845 105.976 22.104 1.00 29.61 C -ATOM 1194 C PRO A 147 61.667 105.395 23.489 1.00 29.48 C -ATOM 1195 O PRO A 147 62.594 104.808 24.055 1.00 30.77 O -ATOM 1196 CB PRO A 147 61.866 104.907 21.058 1.00 26.86 C -ATOM 1197 CG PRO A 147 62.860 105.433 20.058 1.00 33.59 C -ATOM 1198 CD PRO A 147 63.922 106.054 20.941 1.00 29.63 C -ATOM 1199 N SER A 148 60.459 105.538 24.011 1.00 28.46 N -ATOM 1200 CA SER A 148 60.106 105.007 25.306 1.00 28.64 C -ATOM 1201 C SER A 148 58.616 104.722 25.268 1.00 26.95 C -ATOM 1202 O SER A 148 57.940 105.197 24.343 1.00 27.93 O -ATOM 1203 CB SER A 148 60.439 106.047 26.391 1.00 31.92 C -ATOM 1204 OG SER A 148 59.880 107.357 26.217 1.00 34.84 O -ATOM 1205 H SER A 148 59.756 105.978 23.498 1.00 0.00 H -ATOM 1206 HG SER A 148 58.964 107.369 25.952 1.00 0.00 H -ATOM 1207 N GLU A 149 58.036 104.062 26.278 1.00 25.56 N -ATOM 1208 CA GLU A 149 56.603 103.885 26.268 1.00 26.77 C -ATOM 1209 C GLU A 149 55.841 105.202 26.366 1.00 25.10 C -ATOM 1210 O GLU A 149 54.677 105.259 25.971 1.00 33.03 O -ATOM 1211 CB GLU A 149 56.190 102.929 27.388 1.00 31.29 C -ATOM 1212 CG GLU A 149 56.681 103.033 28.825 1.00 40.87 C -ATOM 1213 CD GLU A 149 56.153 101.873 29.676 1.00 45.73 C -ATOM 1214 OE1 GLU A 149 56.676 100.754 29.589 1.00 45.76 O -ATOM 1215 OE2 GLU A 149 55.206 102.098 30.427 1.00 47.07 O -ATOM 1216 H GLU A 149 58.574 103.690 27.007 1.00 0.00 H -ATOM 1217 N LYS A 150 56.452 106.323 26.770 1.00 24.96 N -ATOM 1218 CA LYS A 150 55.764 107.618 26.757 1.00 25.29 C -ATOM 1219 C LYS A 150 55.354 108.037 25.345 1.00 24.29 C -ATOM 1220 O LYS A 150 54.415 108.811 25.180 1.00 29.63 O -ATOM 1221 CB LYS A 150 56.642 108.719 27.336 1.00 25.29 C -ATOM 1222 CG LYS A 150 56.919 108.456 28.801 1.00 39.72 C -ATOM 1223 CD LYS A 150 57.899 109.469 29.367 1.00 49.68 C -ATOM 1224 CE LYS A 150 57.974 109.252 30.875 1.00 58.20 C -ATOM 1225 NZ LYS A 150 58.797 110.258 31.531 1.00 66.75 N -ATOM 1226 H LYS A 150 57.365 106.265 27.114 1.00 0.00 H -ATOM 1227 HZ1 LYS A 150 58.405 111.205 31.351 1.00 0.00 H -ATOM 1228 HZ2 LYS A 150 58.795 110.077 32.555 1.00 0.00 H -ATOM 1229 HZ3 LYS A 150 59.772 110.210 31.174 1.00 0.00 H -ATOM 1230 N ASP A 151 55.983 107.555 24.274 1.00 20.43 N -ATOM 1231 CA ASP A 151 55.528 107.896 22.934 1.00 22.11 C -ATOM 1232 C ASP A 151 54.203 107.197 22.603 1.00 22.98 C -ATOM 1233 O ASP A 151 53.489 107.636 21.699 1.00 23.47 O -ATOM 1234 CB ASP A 151 56.603 107.506 21.921 1.00 20.57 C -ATOM 1235 CG ASP A 151 57.917 108.249 22.111 1.00 26.52 C -ATOM 1236 OD1 ASP A 151 57.925 109.480 22.094 1.00 25.34 O -ATOM 1237 OD2 ASP A 151 58.939 107.586 22.266 1.00 27.91 O -ATOM 1238 H ASP A 151 56.728 106.933 24.365 1.00 0.00 H -ATOM 1239 N ALA A 152 53.888 106.111 23.339 1.00 16.51 N -ATOM 1240 CA ALA A 152 52.652 105.374 23.188 1.00 16.86 C -ATOM 1241 C ALA A 152 51.554 106.062 23.981 1.00 20.46 C -ATOM 1242 O ALA A 152 50.381 105.865 23.681 1.00 18.36 O -ATOM 1243 CB ALA A 152 52.761 103.962 23.736 1.00 12.75 C -ATOM 1244 H ALA A 152 54.501 105.831 24.046 1.00 0.00 H -ATOM 1245 N LEU A 153 51.865 106.895 24.981 1.00 21.21 N -ATOM 1246 CA LEU A 153 50.846 107.521 25.805 1.00 21.18 C -ATOM 1247 C LEU A 153 50.219 108.774 25.205 1.00 20.53 C -ATOM 1248 O LEU A 153 50.193 109.858 25.786 1.00 25.41 O -ATOM 1249 CB LEU A 153 51.459 107.832 27.176 1.00 21.36 C -ATOM 1250 CG LEU A 153 51.937 106.684 28.077 1.00 19.55 C -ATOM 1251 CD1 LEU A 153 52.467 107.294 29.365 1.00 19.02 C -ATOM 1252 CD2 LEU A 153 50.813 105.713 28.397 1.00 9.65 C -ATOM 1253 H LEU A 153 52.797 107.142 25.142 1.00 0.00 H -ATOM 1254 N GLN A 154 49.658 108.626 24.014 1.00 20.72 N -ATOM 1255 CA GLN A 154 49.006 109.728 23.336 1.00 20.64 C -ATOM 1256 C GLN A 154 47.517 109.473 23.333 1.00 26.51 C -ATOM 1257 O GLN A 154 47.126 108.312 23.433 1.00 27.75 O -ATOM 1258 CB GLN A 154 49.458 109.834 21.911 1.00 22.98 C -ATOM 1259 CG GLN A 154 50.909 110.200 21.781 1.00 16.47 C -ATOM 1260 CD GLN A 154 51.306 110.342 20.341 1.00 17.35 C -ATOM 1261 OE1 GLN A 154 52.312 109.793 19.910 1.00 23.68 O -ATOM 1262 NE2 GLN A 154 50.560 111.069 19.525 1.00 13.89 N -ATOM 1263 H GLN A 154 49.582 107.719 23.642 1.00 0.00 H -ATOM 1264 HE21 GLN A 154 50.877 111.077 18.599 1.00 0.00 H -ATOM 1265 HE22 GLN A 154 49.775 111.545 19.836 1.00 0.00 H -ATOM 1266 N PRO A 155 46.634 110.468 23.226 1.00 28.34 N -ATOM 1267 CA PRO A 155 45.202 110.248 23.102 1.00 28.30 C -ATOM 1268 C PRO A 155 44.918 109.565 21.772 1.00 28.19 C -ATOM 1269 O PRO A 155 45.612 109.855 20.775 1.00 24.26 O -ATOM 1270 CB PRO A 155 44.578 111.630 23.186 1.00 31.13 C -ATOM 1271 CG PRO A 155 45.607 112.434 23.927 1.00 30.94 C -ATOM 1272 CD PRO A 155 46.913 111.889 23.358 1.00 29.72 C -ATOM 1273 N GLY A 156 43.880 108.716 21.734 1.00 24.25 N -ATOM 1274 CA GLY A 156 43.413 108.046 20.523 1.00 19.93 C -ATOM 1275 C GLY A 156 43.023 109.001 19.411 1.00 16.77 C -ATOM 1276 O GLY A 156 42.987 108.636 18.244 1.00 21.84 O -ATOM 1277 H GLY A 156 43.450 108.453 22.577 1.00 0.00 H -ATOM 1278 N ARG A 157 42.748 110.249 19.737 1.00 20.30 N -ATOM 1279 CA ARG A 157 42.476 111.293 18.771 1.00 21.50 C -ATOM 1280 C ARG A 157 43.649 111.456 17.806 1.00 22.50 C -ATOM 1281 O ARG A 157 43.470 111.822 16.643 1.00 25.51 O -ATOM 1282 CB ARG A 157 42.229 112.539 19.573 1.00 23.69 C -ATOM 1283 CG ARG A 157 41.660 113.693 18.805 1.00 31.28 C -ATOM 1284 CD ARG A 157 40.297 113.357 18.249 1.00 38.02 C -ATOM 1285 NE ARG A 157 39.327 113.063 19.288 1.00 43.20 N -ATOM 1286 CZ ARG A 157 38.048 112.831 18.998 1.00 47.26 C -ATOM 1287 NH1 ARG A 157 37.612 112.848 17.738 1.00 43.83 N -ATOM 1288 NH2 ARG A 157 37.192 112.573 19.987 1.00 46.42 N -ATOM 1289 H ARG A 157 42.671 110.455 20.692 1.00 0.00 H -ATOM 1290 HE ARG A 157 39.618 112.994 20.218 1.00 0.00 H -ATOM 1291 HH11 ARG A 157 38.247 113.025 16.986 1.00 0.00 H -ATOM 1292 HH12 ARG A 157 36.648 112.667 17.546 1.00 0.00 H -ATOM 1293 HH21 ARG A 157 37.513 112.558 20.935 1.00 0.00 H -ATOM 1294 HH22 ARG A 157 36.232 112.388 19.777 1.00 0.00 H -ATOM 1295 N ASN A 158 44.856 111.134 18.298 1.00 23.85 N -ATOM 1296 CA ASN A 158 46.102 111.205 17.532 1.00 25.29 C -ATOM 1297 C ASN A 158 46.501 109.880 16.860 1.00 23.63 C -ATOM 1298 O ASN A 158 47.693 109.671 16.579 1.00 27.53 O -ATOM 1299 CB ASN A 158 47.280 111.626 18.434 1.00 23.70 C -ATOM 1300 CG ASN A 158 47.119 112.901 19.230 1.00 23.86 C -ATOM 1301 OD1 ASN A 158 46.320 113.785 18.951 1.00 28.64 O -ATOM 1302 ND2 ASN A 158 47.843 113.053 20.321 1.00 29.97 N -ATOM 1303 H ASN A 158 44.907 110.832 19.225 1.00 0.00 H -ATOM 1304 HD21 ASN A 158 47.725 113.922 20.761 1.00 0.00 H -ATOM 1305 HD22 ASN A 158 48.434 112.354 20.648 1.00 0.00 H -ATOM 1306 N LEU A 159 45.627 108.881 16.679 1.00 19.75 N -ATOM 1307 CA LEU A 159 46.052 107.683 15.984 1.00 17.81 C -ATOM 1308 C LEU A 159 46.087 108.058 14.517 1.00 15.28 C -ATOM 1309 O LEU A 159 45.304 108.871 14.025 1.00 16.68 O -ATOM 1310 CB LEU A 159 45.087 106.537 16.197 1.00 13.12 C -ATOM 1311 CG LEU A 159 45.207 105.877 17.554 1.00 15.29 C -ATOM 1312 CD1 LEU A 159 43.934 105.148 17.861 1.00 11.74 C -ATOM 1313 CD2 LEU A 159 46.350 104.902 17.568 1.00 12.40 C -ATOM 1314 H LEU A 159 44.684 109.000 16.928 1.00 0.00 H -ATOM 1315 N VAL A 160 47.084 107.525 13.846 1.00 12.18 N -ATOM 1316 CA VAL A 160 47.281 107.783 12.432 1.00 14.62 C -ATOM 1317 C VAL A 160 46.472 106.774 11.631 1.00 9.43 C -ATOM 1318 O VAL A 160 46.033 107.031 10.517 1.00 16.42 O -ATOM 1319 CB VAL A 160 48.831 107.685 12.155 1.00 17.26 C -ATOM 1320 CG1 VAL A 160 49.199 107.773 10.686 1.00 13.81 C -ATOM 1321 CG2 VAL A 160 49.494 108.864 12.835 1.00 12.79 C -ATOM 1322 H VAL A 160 47.724 106.961 14.329 1.00 0.00 H -ATOM 1323 N ALA A 161 46.288 105.590 12.171 1.00 7.97 N -ATOM 1324 CA ALA A 161 45.630 104.505 11.479 1.00 8.36 C -ATOM 1325 C ALA A 161 45.206 103.551 12.578 1.00 8.65 C -ATOM 1326 O ALA A 161 45.820 103.534 13.657 1.00 8.92 O -ATOM 1327 CB ALA A 161 46.591 103.752 10.566 1.00 8.89 C -ATOM 1328 H ALA A 161 46.541 105.425 13.098 1.00 0.00 H -ATOM 1329 N ALA A 162 44.176 102.753 12.379 1.00 8.58 N -ATOM 1330 CA ALA A 162 43.748 101.797 13.396 1.00 9.55 C -ATOM 1331 C ALA A 162 42.863 100.778 12.703 1.00 8.81 C -ATOM 1332 O ALA A 162 42.395 101.038 11.582 1.00 8.68 O -ATOM 1333 CB ALA A 162 42.935 102.485 14.482 1.00 5.21 C -ATOM 1334 H ALA A 162 43.669 102.812 11.538 1.00 0.00 H -ATOM 1335 N GLY A 163 42.661 99.604 13.287 1.00 9.15 N -ATOM 1336 CA GLY A 163 41.777 98.650 12.664 1.00 8.69 C -ATOM 1337 C GLY A 163 41.789 97.339 13.401 1.00 11.02 C -ATOM 1338 O GLY A 163 42.238 97.233 14.549 1.00 8.59 O -ATOM 1339 H GLY A 163 43.108 99.368 14.131 1.00 0.00 H -ATOM 1340 N TYR A 164 41.309 96.320 12.725 1.00 12.04 N -ATOM 1341 CA TYR A 164 41.260 95.001 13.287 1.00 12.32 C -ATOM 1342 C TYR A 164 41.176 94.025 12.137 1.00 9.55 C -ATOM 1343 O TYR A 164 40.736 94.379 11.031 1.00 12.34 O -ATOM 1344 CB TYR A 164 40.032 94.818 14.219 1.00 10.75 C -ATOM 1345 CG TYR A 164 38.660 95.125 13.617 1.00 15.41 C -ATOM 1346 CD1 TYR A 164 37.906 94.138 12.980 1.00 13.24 C -ATOM 1347 CD2 TYR A 164 38.141 96.397 13.769 1.00 18.42 C -ATOM 1348 CE1 TYR A 164 36.636 94.428 12.521 1.00 15.69 C -ATOM 1349 CE2 TYR A 164 36.875 96.692 13.302 1.00 19.93 C -ATOM 1350 CZ TYR A 164 36.141 95.709 12.673 1.00 17.34 C -ATOM 1351 OH TYR A 164 34.905 96.045 12.158 1.00 20.01 O -ATOM 1352 H TYR A 164 41.037 96.445 11.787 1.00 0.00 H -ATOM 1353 HH TYR A 164 34.733 96.970 12.396 1.00 0.00 H -ATOM 1354 N ALA A 165 41.619 92.804 12.396 1.00 6.26 N -ATOM 1355 CA ALA A 165 41.446 91.709 11.458 1.00 4.93 C -ATOM 1356 C ALA A 165 40.563 90.748 12.206 1.00 5.70 C -ATOM 1357 O ALA A 165 40.856 90.461 13.365 1.00 6.17 O -ATOM 1358 CB ALA A 165 42.723 90.992 11.174 1.00 6.67 C -ATOM 1359 H ALA A 165 42.012 92.619 13.273 1.00 0.00 H -ATOM 1360 N LEU A 166 39.472 90.311 11.605 1.00 11.89 N -ATOM 1361 CA LEU A 166 38.517 89.380 12.190 1.00 11.50 C -ATOM 1362 C LEU A 166 38.778 88.002 11.605 1.00 6.33 C -ATOM 1363 O LEU A 166 38.790 87.870 10.382 1.00 10.43 O -ATOM 1364 CB LEU A 166 37.104 89.870 11.841 1.00 12.57 C -ATOM 1365 CG LEU A 166 35.864 89.068 12.195 1.00 12.28 C -ATOM 1366 CD1 LEU A 166 35.744 88.910 13.686 1.00 13.02 C -ATOM 1367 CD2 LEU A 166 34.640 89.800 11.709 1.00 17.64 C -ATOM 1368 H LEU A 166 39.304 90.617 10.694 1.00 0.00 H -ATOM 1369 N TYR A 167 39.035 86.978 12.401 1.00 7.08 N -ATOM 1370 CA TYR A 167 39.217 85.613 11.911 1.00 8.68 C -ATOM 1371 C TYR A 167 37.868 84.955 12.175 1.00 10.28 C -ATOM 1372 O TYR A 167 37.579 84.552 13.309 1.00 9.62 O -ATOM 1373 CB TYR A 167 40.331 84.853 12.694 1.00 7.21 C -ATOM 1374 CG TYR A 167 41.623 85.656 12.785 1.00 10.82 C -ATOM 1375 CD1 TYR A 167 42.211 86.099 11.630 1.00 6.19 C -ATOM 1376 CD2 TYR A 167 42.136 86.037 14.004 1.00 9.97 C -ATOM 1377 CE1 TYR A 167 43.275 86.946 11.687 1.00 8.14 C -ATOM 1378 CE2 TYR A 167 43.232 86.869 14.064 1.00 7.68 C -ATOM 1379 CZ TYR A 167 43.794 87.306 12.895 1.00 10.04 C -ATOM 1380 OH TYR A 167 44.921 88.085 12.871 1.00 13.10 O -ATOM 1381 H TYR A 167 39.033 87.137 13.362 1.00 0.00 H -ATOM 1382 HH TYR A 167 45.190 88.287 13.773 1.00 0.00 H -ATOM 1383 N GLY A 168 36.987 84.961 11.169 1.00 12.02 N -ATOM 1384 CA GLY A 168 35.652 84.404 11.253 1.00 14.68 C -ATOM 1385 C GLY A 168 35.429 83.475 10.075 1.00 18.97 C -ATOM 1386 O GLY A 168 36.366 82.812 9.627 1.00 21.78 O -ATOM 1387 H GLY A 168 37.271 85.301 10.294 1.00 0.00 H -ATOM 1388 N SER A 169 34.212 83.388 9.534 1.00 17.81 N -ATOM 1389 CA SER A 169 33.956 82.515 8.396 1.00 19.28 C -ATOM 1390 C SER A 169 34.787 82.933 7.197 1.00 16.54 C -ATOM 1391 O SER A 169 35.045 82.141 6.296 1.00 22.14 O -ATOM 1392 CB SER A 169 32.470 82.560 8.061 1.00 17.12 C -ATOM 1393 OG SER A 169 31.957 83.876 8.202 1.00 23.87 O -ATOM 1394 H SER A 169 33.476 83.963 9.821 1.00 0.00 H -ATOM 1395 HG SER A 169 31.126 83.958 7.715 1.00 0.00 H -ATOM 1396 N ALA A 170 35.177 84.206 7.198 1.00 17.02 N -ATOM 1397 CA ALA A 170 36.098 84.798 6.252 1.00 11.92 C -ATOM 1398 C ALA A 170 37.034 85.650 7.097 1.00 14.82 C -ATOM 1399 O ALA A 170 36.668 86.043 8.223 1.00 17.47 O -ATOM 1400 CB ALA A 170 35.366 85.693 5.290 1.00 3.15 C -ATOM 1401 H ALA A 170 34.841 84.796 7.901 1.00 0.00 H -ATOM 1402 N THR A 171 38.260 85.893 6.665 1.00 13.40 N -ATOM 1403 CA THR A 171 39.117 86.795 7.387 1.00 13.94 C -ATOM 1404 C THR A 171 38.973 88.178 6.772 1.00 14.91 C -ATOM 1405 O THR A 171 39.168 88.355 5.566 1.00 11.87 O -ATOM 1406 CB THR A 171 40.566 86.336 7.316 1.00 17.13 C -ATOM 1407 OG1 THR A 171 40.554 84.934 7.605 1.00 21.66 O -ATOM 1408 CG2 THR A 171 41.464 87.151 8.284 1.00 12.36 C -ATOM 1409 H THR A 171 38.630 85.391 5.934 1.00 0.00 H -ATOM 1410 HG1 THR A 171 41.371 84.560 7.238 1.00 0.00 H -ATOM 1411 N MET A 172 38.642 89.162 7.605 1.00 16.25 N -ATOM 1412 CA MET A 172 38.374 90.522 7.166 1.00 15.78 C -ATOM 1413 C MET A 172 39.358 91.507 7.803 1.00 15.19 C -ATOM 1414 O MET A 172 39.599 91.397 9.010 1.00 10.35 O -ATOM 1415 CB MET A 172 36.942 90.848 7.564 1.00 17.74 C -ATOM 1416 CG MET A 172 36.393 92.217 7.234 1.00 23.99 C -ATOM 1417 SD MET A 172 36.065 92.435 5.472 1.00 33.81 S -ATOM 1418 CE MET A 172 34.382 91.912 5.393 1.00 35.50 C -ATOM 1419 H MET A 172 38.620 88.966 8.565 1.00 0.00 H -ATOM 1420 N LEU A 173 39.986 92.421 7.064 1.00 14.89 N -ATOM 1421 CA LEU A 173 40.787 93.483 7.649 1.00 17.48 C -ATOM 1422 C LEU A 173 40.063 94.812 7.453 1.00 11.22 C -ATOM 1423 O LEU A 173 39.852 95.269 6.327 1.00 11.77 O -ATOM 1424 CB LEU A 173 42.177 93.583 7.000 1.00 16.76 C -ATOM 1425 CG LEU A 173 43.244 94.215 7.910 1.00 19.61 C -ATOM 1426 CD1 LEU A 173 44.577 93.559 7.639 1.00 23.90 C -ATOM 1427 CD2 LEU A 173 43.349 95.704 7.672 1.00 21.90 C -ATOM 1428 H LEU A 173 39.878 92.407 6.102 1.00 0.00 H -ATOM 1429 N VAL A 174 39.619 95.413 8.547 1.00 12.61 N -ATOM 1430 CA VAL A 174 38.983 96.725 8.539 1.00 13.16 C -ATOM 1431 C VAL A 174 40.070 97.713 8.948 1.00 14.35 C -ATOM 1432 O VAL A 174 40.690 97.596 10.023 1.00 9.65 O -ATOM 1433 CB VAL A 174 37.826 96.758 9.547 1.00 16.75 C -ATOM 1434 CG1 VAL A 174 37.290 98.171 9.729 1.00 18.04 C -ATOM 1435 CG2 VAL A 174 36.735 95.836 9.043 1.00 11.83 C -ATOM 1436 H VAL A 174 39.819 94.991 9.409 1.00 0.00 H -ATOM 1437 N LEU A 175 40.283 98.667 8.054 1.00 10.59 N -ATOM 1438 CA LEU A 175 41.326 99.653 8.214 1.00 12.39 C -ATOM 1439 C LEU A 175 40.740 101.057 8.240 1.00 12.50 C -ATOM 1440 O LEU A 175 40.002 101.443 7.330 1.00 12.99 O -ATOM 1441 CB LEU A 175 42.310 99.509 7.051 1.00 11.23 C -ATOM 1442 CG LEU A 175 43.590 100.337 6.995 1.00 13.19 C -ATOM 1443 CD1 LEU A 175 44.586 99.825 8.033 1.00 8.86 C -ATOM 1444 CD2 LEU A 175 44.141 100.284 5.570 1.00 9.93 C -ATOM 1445 H LEU A 175 39.705 98.734 7.268 1.00 0.00 H -ATOM 1446 N ALA A 176 41.061 101.825 9.276 1.00 11.50 N -ATOM 1447 CA ALA A 176 40.638 103.216 9.409 1.00 14.43 C -ATOM 1448 C ALA A 176 41.827 104.168 9.370 1.00 14.07 C -ATOM 1449 O ALA A 176 42.800 103.992 10.118 1.00 12.65 O -ATOM 1450 CB ALA A 176 39.935 103.475 10.736 1.00 4.42 C -ATOM 1451 H ALA A 176 41.660 101.457 9.948 1.00 0.00 H -ATOM 1452 N MET A 177 41.777 105.163 8.506 1.00 15.33 N -ATOM 1453 CA MET A 177 42.796 106.198 8.435 1.00 22.77 C -ATOM 1454 C MET A 177 42.071 107.543 8.271 1.00 24.14 C -ATOM 1455 O MET A 177 40.834 107.590 8.215 1.00 26.42 O -ATOM 1456 CB MET A 177 43.728 105.938 7.237 1.00 21.59 C -ATOM 1457 CG MET A 177 44.562 104.665 7.374 1.00 24.11 C -ATOM 1458 SD MET A 177 45.826 104.503 6.087 1.00 24.18 S -ATOM 1459 CE MET A 177 44.795 104.012 4.733 1.00 28.60 C -ATOM 1460 H MET A 177 40.969 105.279 7.955 1.00 0.00 H -ATOM 1461 N VAL A 178 42.782 108.667 8.123 1.00 28.83 N -ATOM 1462 CA VAL A 178 42.180 109.997 7.968 1.00 30.65 C -ATOM 1463 C VAL A 178 41.121 110.081 6.871 1.00 32.93 C -ATOM 1464 O VAL A 178 40.100 110.758 7.015 1.00 36.78 O -ATOM 1465 CB VAL A 178 43.333 111.037 7.720 1.00 30.86 C -ATOM 1466 CG1 VAL A 178 43.986 110.837 6.363 1.00 27.81 C -ATOM 1467 CG2 VAL A 178 42.772 112.446 7.745 1.00 27.10 C -ATOM 1468 H VAL A 178 43.750 108.575 8.251 1.00 0.00 H -ATOM 1469 N ASN A 179 41.330 109.360 5.773 1.00 29.79 N -ATOM 1470 CA ASN A 179 40.377 109.408 4.678 1.00 32.27 C -ATOM 1471 C ASN A 179 39.200 108.470 4.838 1.00 29.73 C -ATOM 1472 O ASN A 179 38.341 108.503 3.962 1.00 32.61 O -ATOM 1473 CB ASN A 179 41.069 109.110 3.342 1.00 34.08 C -ATOM 1474 CG ASN A 179 42.084 107.984 3.407 1.00 44.93 C -ATOM 1475 OD1 ASN A 179 41.817 106.861 3.823 1.00 41.86 O -ATOM 1476 ND2 ASN A 179 43.340 108.286 3.105 1.00 49.85 N -ATOM 1477 H ASN A 179 42.056 108.707 5.764 1.00 0.00 H -ATOM 1478 HD21 ASN A 179 43.990 107.559 3.132 1.00 0.00 H -ATOM 1479 HD22 ASN A 179 43.554 109.207 2.843 1.00 0.00 H -ATOM 1480 N GLY A 180 39.057 107.669 5.891 1.00 26.68 N -ATOM 1481 CA GLY A 180 37.911 106.807 5.999 1.00 18.83 C -ATOM 1482 C GLY A 180 38.199 105.410 6.524 1.00 20.99 C -ATOM 1483 O GLY A 180 39.292 105.129 7.038 1.00 16.31 O -ATOM 1484 H GLY A 180 39.715 107.636 6.610 1.00 0.00 H -ATOM 1485 N VAL A 181 37.149 104.575 6.475 1.00 15.81 N -ATOM 1486 CA VAL A 181 37.170 103.182 6.887 1.00 13.53 C -ATOM 1487 C VAL A 181 36.984 102.335 5.634 1.00 16.67 C -ATOM 1488 O VAL A 181 36.045 102.589 4.863 1.00 18.11 O -ATOM 1489 CB VAL A 181 36.021 102.873 7.875 1.00 9.19 C -ATOM 1490 CG1 VAL A 181 36.023 101.393 8.261 1.00 7.06 C -ATOM 1491 CG2 VAL A 181 36.196 103.704 9.130 1.00 3.75 C -ATOM 1492 H VAL A 181 36.312 104.934 6.127 1.00 0.00 H -ATOM 1493 N ASN A 182 37.842 101.352 5.379 1.00 14.58 N -ATOM 1494 CA ASN A 182 37.697 100.472 4.236 1.00 13.97 C -ATOM 1495 C ASN A 182 37.849 99.048 4.739 1.00 16.17 C -ATOM 1496 O ASN A 182 38.508 98.797 5.758 1.00 15.87 O -ATOM 1497 CB ASN A 182 38.762 100.742 3.193 1.00 14.22 C -ATOM 1498 CG ASN A 182 38.794 102.199 2.802 1.00 17.13 C -ATOM 1499 OD1 ASN A 182 39.393 103.021 3.485 1.00 21.06 O -ATOM 1500 ND2 ASN A 182 38.119 102.611 1.742 1.00 15.89 N -ATOM 1501 H ASN A 182 38.614 101.210 5.969 1.00 0.00 H -ATOM 1502 HD21 ASN A 182 38.224 103.561 1.529 1.00 0.00 H -ATOM 1503 HD22 ASN A 182 37.619 101.953 1.219 1.00 0.00 H -ATOM 1504 N CYS A 183 37.231 98.107 4.033 1.00 13.78 N -ATOM 1505 CA CYS A 183 37.222 96.709 4.420 1.00 13.32 C -ATOM 1506 C CYS A 183 37.835 95.869 3.327 1.00 10.71 C -ATOM 1507 O CYS A 183 37.418 95.981 2.158 1.00 9.39 O -ATOM 1508 CB CYS A 183 35.794 96.243 4.652 1.00 15.79 C -ATOM 1509 SG CYS A 183 34.957 97.072 6.028 1.00 24.22 S -ATOM 1510 H CYS A 183 36.777 98.361 3.207 1.00 0.00 H -ATOM 1511 N PHE A 184 38.802 95.038 3.708 1.00 8.99 N -ATOM 1512 CA PHE A 184 39.538 94.166 2.796 1.00 11.91 C -ATOM 1513 C PHE A 184 39.347 92.701 3.176 1.00 13.92 C -ATOM 1514 O PHE A 184 39.551 92.346 4.342 1.00 11.03 O -ATOM 1515 CB PHE A 184 41.055 94.435 2.825 1.00 14.41 C -ATOM 1516 CG PHE A 184 41.487 95.829 2.425 1.00 5.73 C -ATOM 1517 CD1 PHE A 184 41.474 96.848 3.355 1.00 10.69 C -ATOM 1518 CD2 PHE A 184 41.830 96.081 1.124 1.00 10.52 C -ATOM 1519 CE1 PHE A 184 41.730 98.139 2.959 1.00 6.62 C -ATOM 1520 CE2 PHE A 184 42.105 97.376 0.741 1.00 16.20 C -ATOM 1521 CZ PHE A 184 42.038 98.404 1.656 1.00 8.99 C -ATOM 1522 H PHE A 184 39.042 94.995 4.654 1.00 0.00 H -ATOM 1523 N MET A 185 38.973 91.826 2.245 1.00 11.65 N -ATOM 1524 CA MET A 185 38.761 90.428 2.580 1.00 13.92 C -ATOM 1525 C MET A 185 39.951 89.597 2.120 1.00 15.03 C -ATOM 1526 O MET A 185 40.532 89.852 1.061 1.00 14.34 O -ATOM 1527 CB MET A 185 37.476 89.938 1.916 1.00 14.95 C -ATOM 1528 CG MET A 185 37.024 88.566 2.384 1.00 20.09 C -ATOM 1529 SD MET A 185 35.342 88.255 1.810 1.00 23.99 S -ATOM 1530 CE MET A 185 34.500 88.957 3.193 1.00 23.48 C -ATOM 1531 H MET A 185 38.937 92.114 1.312 1.00 0.00 H -ATOM 1532 N LEU A 186 40.381 88.629 2.915 1.00 13.27 N -ATOM 1533 CA LEU A 186 41.483 87.795 2.516 1.00 15.89 C -ATOM 1534 C LEU A 186 41.057 86.830 1.423 1.00 18.47 C -ATOM 1535 O LEU A 186 40.244 85.947 1.661 1.00 22.60 O -ATOM 1536 CB LEU A 186 42.013 87.002 3.718 1.00 11.96 C -ATOM 1537 CG LEU A 186 43.138 86.007 3.424 1.00 12.07 C -ATOM 1538 CD1 LEU A 186 44.285 86.699 2.687 1.00 13.76 C -ATOM 1539 CD2 LEU A 186 43.630 85.410 4.722 1.00 8.40 C -ATOM 1540 H LEU A 186 39.905 88.447 3.751 1.00 0.00 H -ATOM 1541 N ASP A 187 41.548 86.929 0.201 1.00 21.76 N -ATOM 1542 CA ASP A 187 41.267 85.910 -0.784 1.00 18.70 C -ATOM 1543 C ASP A 187 42.214 84.762 -0.486 1.00 20.19 C -ATOM 1544 O ASP A 187 43.404 84.897 -0.773 1.00 20.92 O -ATOM 1545 CB ASP A 187 41.542 86.425 -2.166 1.00 19.45 C -ATOM 1546 CG ASP A 187 41.247 85.447 -3.298 1.00 23.84 C -ATOM 1547 OD1 ASP A 187 41.583 84.262 -3.220 1.00 21.54 O -ATOM 1548 OD2 ASP A 187 40.681 85.889 -4.294 1.00 29.93 O -ATOM 1549 H ASP A 187 42.096 87.705 -0.030 1.00 0.00 H -ATOM 1550 N PRO A 188 41.778 83.580 -0.058 1.00 24.94 N -ATOM 1551 CA PRO A 188 42.664 82.510 0.368 1.00 25.23 C -ATOM 1552 C PRO A 188 43.477 81.942 -0.787 1.00 28.02 C -ATOM 1553 O PRO A 188 44.616 81.537 -0.591 1.00 32.88 O -ATOM 1554 CB PRO A 188 41.744 81.489 1.017 1.00 23.62 C -ATOM 1555 CG PRO A 188 40.499 82.277 1.354 1.00 27.09 C -ATOM 1556 CD PRO A 188 40.385 83.186 0.129 1.00 26.46 C -ATOM 1557 N ALA A 189 42.947 81.965 -2.015 1.00 26.52 N -ATOM 1558 CA ALA A 189 43.649 81.425 -3.168 1.00 27.72 C -ATOM 1559 C ALA A 189 44.933 82.192 -3.482 1.00 34.03 C -ATOM 1560 O ALA A 189 45.994 81.608 -3.730 1.00 36.03 O -ATOM 1561 CB ALA A 189 42.734 81.475 -4.387 1.00 25.94 C -ATOM 1562 H ALA A 189 42.051 82.327 -2.132 1.00 0.00 H -ATOM 1563 N ILE A 190 44.889 83.525 -3.455 1.00 34.02 N -ATOM 1564 CA ILE A 190 46.097 84.253 -3.784 1.00 28.39 C -ATOM 1565 C ILE A 190 46.748 84.845 -2.561 1.00 25.38 C -ATOM 1566 O ILE A 190 47.717 85.570 -2.736 1.00 31.78 O -ATOM 1567 CB ILE A 190 45.799 85.371 -4.804 1.00 28.98 C -ATOM 1568 CG1 ILE A 190 44.756 86.342 -4.291 1.00 25.15 C -ATOM 1569 CG2 ILE A 190 45.409 84.683 -6.110 1.00 29.60 C -ATOM 1570 CD1 ILE A 190 44.656 87.589 -5.152 1.00 18.33 C -ATOM 1571 H ILE A 190 44.101 83.996 -3.125 1.00 0.00 H -ATOM 1572 N GLY A 191 46.227 84.593 -1.355 1.00 22.49 N -ATOM 1573 CA GLY A 191 46.786 85.145 -0.129 1.00 23.76 C -ATOM 1574 C GLY A 191 46.975 86.650 -0.240 1.00 22.45 C -ATOM 1575 O GLY A 191 48.066 87.175 -0.061 1.00 24.27 O -ATOM 1576 H GLY A 191 45.466 83.990 -1.259 1.00 0.00 H -ATOM 1577 N GLU A 192 45.909 87.382 -0.543 1.00 22.85 N -ATOM 1578 CA GLU A 192 46.025 88.801 -0.769 1.00 17.76 C -ATOM 1579 C GLU A 192 44.738 89.437 -0.268 1.00 17.14 C -ATOM 1580 O GLU A 192 43.664 88.904 -0.546 1.00 19.85 O -ATOM 1581 CB GLU A 192 46.219 88.980 -2.253 1.00 16.92 C -ATOM 1582 CG GLU A 192 46.995 90.195 -2.702 1.00 26.64 C -ATOM 1583 CD GLU A 192 48.500 90.115 -2.513 1.00 30.28 C -ATOM 1584 OE1 GLU A 192 49.137 89.377 -3.253 1.00 31.15 O -ATOM 1585 OE2 GLU A 192 49.034 90.797 -1.639 1.00 40.18 O -ATOM 1586 H GLU A 192 45.025 86.961 -0.602 1.00 0.00 H -ATOM 1587 N PHE A 193 44.803 90.504 0.534 1.00 12.48 N -ATOM 1588 CA PHE A 193 43.624 91.222 1.006 1.00 5.92 C -ATOM 1589 C PHE A 193 43.049 92.111 -0.082 1.00 10.33 C -ATOM 1590 O PHE A 193 43.715 93.066 -0.494 1.00 7.74 O -ATOM 1591 CB PHE A 193 43.972 92.101 2.187 1.00 4.10 C -ATOM 1592 CG PHE A 193 44.107 91.329 3.468 1.00 2.00 C -ATOM 1593 CD1 PHE A 193 45.327 90.786 3.817 1.00 3.54 C -ATOM 1594 CD2 PHE A 193 42.990 91.125 4.249 1.00 2.46 C -ATOM 1595 CE1 PHE A 193 45.418 89.997 4.942 1.00 6.05 C -ATOM 1596 CE2 PHE A 193 43.099 90.352 5.385 1.00 6.75 C -ATOM 1597 CZ PHE A 193 44.301 89.783 5.725 1.00 2.00 C -ATOM 1598 H PHE A 193 45.687 90.840 0.780 1.00 0.00 H -ATOM 1599 N ILE A 194 41.830 91.843 -0.530 1.00 9.09 N -ATOM 1600 CA ILE A 194 41.220 92.565 -1.632 1.00 15.67 C -ATOM 1601 C ILE A 194 40.239 93.586 -1.071 1.00 19.71 C -ATOM 1602 O ILE A 194 39.488 93.254 -0.141 1.00 20.90 O -ATOM 1603 CB ILE A 194 40.448 91.590 -2.569 1.00 18.04 C -ATOM 1604 CG1 ILE A 194 41.277 90.363 -2.965 1.00 25.45 C -ATOM 1605 CG2 ILE A 194 40.058 92.360 -3.830 1.00 19.60 C -ATOM 1606 CD1 ILE A 194 42.522 90.588 -3.844 1.00 23.90 C -ATOM 1607 H ILE A 194 41.303 91.148 -0.090 1.00 0.00 H -ATOM 1608 N LEU A 195 40.222 94.818 -1.600 1.00 14.77 N -ATOM 1609 CA LEU A 195 39.273 95.828 -1.184 1.00 14.22 C -ATOM 1610 C LEU A 195 37.874 95.440 -1.624 1.00 14.21 C -ATOM 1611 O LEU A 195 37.613 95.302 -2.813 1.00 12.99 O -ATOM 1612 CB LEU A 195 39.645 97.189 -1.784 1.00 14.67 C -ATOM 1613 CG LEU A 195 38.774 98.430 -1.509 1.00 14.02 C -ATOM 1614 CD1 LEU A 195 38.625 98.695 -0.019 1.00 8.63 C -ATOM 1615 CD2 LEU A 195 39.440 99.630 -2.153 1.00 12.33 C -ATOM 1616 H LEU A 195 40.857 95.031 -2.315 1.00 0.00 H -ATOM 1617 N VAL A 196 36.991 95.219 -0.651 1.00 16.49 N -ATOM 1618 CA VAL A 196 35.605 94.856 -0.912 1.00 17.01 C -ATOM 1619 C VAL A 196 34.652 95.982 -0.499 1.00 25.35 C -ATOM 1620 O VAL A 196 33.641 96.220 -1.167 1.00 24.92 O -ATOM 1621 CB VAL A 196 35.224 93.548 -0.163 1.00 10.21 C -ATOM 1622 CG1 VAL A 196 36.009 92.420 -0.785 1.00 7.19 C -ATOM 1623 CG2 VAL A 196 35.545 93.607 1.329 1.00 7.41 C -ATOM 1624 H VAL A 196 37.315 95.306 0.268 1.00 0.00 H -ATOM 1625 N ASP A 197 34.903 96.749 0.571 1.00 31.57 N -ATOM 1626 CA ASP A 197 33.993 97.825 0.936 1.00 33.54 C -ATOM 1627 C ASP A 197 34.730 99.141 1.125 1.00 34.77 C -ATOM 1628 O ASP A 197 35.719 99.215 1.857 1.00 34.74 O -ATOM 1629 CB ASP A 197 33.268 97.432 2.198 1.00 36.75 C -ATOM 1630 CG ASP A 197 31.777 97.747 2.197 1.00 50.81 C -ATOM 1631 OD1 ASP A 197 31.221 98.177 1.175 1.00 53.15 O -ATOM 1632 OD2 ASP A 197 31.163 97.539 3.246 1.00 57.36 O -ATOM 1633 H ASP A 197 35.728 96.613 1.084 1.00 0.00 H -ATOM 1634 N ARG A 198 34.289 100.191 0.447 1.00 37.25 N -ATOM 1635 CA ARG A 198 34.967 101.472 0.446 1.00 41.77 C -ATOM 1636 C ARG A 198 34.135 102.486 1.218 1.00 43.15 C -ATOM 1637 O ARG A 198 32.916 102.541 1.081 1.00 44.34 O -ATOM 1638 CB ARG A 198 35.174 101.893 -1.003 1.00 40.79 C -ATOM 1639 CG ARG A 198 36.453 102.689 -1.155 1.00 57.23 C -ATOM 1640 CD ARG A 198 36.763 102.894 -2.626 1.00 70.30 C -ATOM 1641 NE ARG A 198 38.113 103.413 -2.818 1.00 83.17 N -ATOM 1642 CZ ARG A 198 38.705 103.461 -4.021 1.00 88.01 C -ATOM 1643 NH1 ARG A 198 38.098 103.030 -5.133 1.00 93.17 N -ATOM 1644 NH2 ARG A 198 39.941 103.948 -4.119 1.00 90.74 N -ATOM 1645 H ARG A 198 33.420 100.129 0.002 1.00 0.00 H -ATOM 1646 HE ARG A 198 38.614 103.729 -2.037 1.00 0.00 H -ATOM 1647 HH11 ARG A 198 37.172 102.654 -5.093 1.00 0.00 H -ATOM 1648 HH12 ARG A 198 38.572 103.090 -6.012 1.00 0.00 H -ATOM 1649 HH21 ARG A 198 40.417 104.273 -3.302 1.00 0.00 H -ATOM 1650 HH22 ARG A 198 40.389 103.997 -5.011 1.00 0.00 H -ATOM 1651 N ASN A 199 34.855 103.256 2.033 1.00 41.93 N -ATOM 1652 CA ASN A 199 34.350 104.242 2.979 1.00 38.96 C -ATOM 1653 C ASN A 199 33.016 103.929 3.624 1.00 34.73 C -ATOM 1654 O ASN A 199 31.962 104.525 3.409 1.00 36.62 O -ATOM 1655 CB ASN A 199 34.247 105.653 2.369 1.00 47.27 C -ATOM 1656 CG ASN A 199 34.203 106.744 3.465 1.00 56.49 C -ATOM 1657 OD1 ASN A 199 34.199 107.937 3.158 1.00 62.13 O -ATOM 1658 ND2 ASN A 199 34.197 106.528 4.783 1.00 58.56 N -ATOM 1659 H ASN A 199 35.820 103.122 2.023 1.00 0.00 H -ATOM 1660 HD21 ASN A 199 34.220 107.359 5.304 1.00 0.00 H -ATOM 1661 HD22 ASN A 199 34.129 105.639 5.179 1.00 0.00 H -ATOM 1662 N VAL A 200 33.148 102.956 4.506 1.00 28.46 N -ATOM 1663 CA VAL A 200 32.021 102.475 5.276 1.00 23.31 C -ATOM 1664 C VAL A 200 31.577 103.557 6.257 1.00 28.14 C -ATOM 1665 O VAL A 200 32.391 104.188 6.944 1.00 27.66 O -ATOM 1666 CB VAL A 200 32.459 101.206 6.000 1.00 16.91 C -ATOM 1667 CG1 VAL A 200 31.364 100.628 6.871 1.00 16.32 C -ATOM 1668 CG2 VAL A 200 32.878 100.221 4.934 1.00 15.48 C -ATOM 1669 H VAL A 200 34.037 102.570 4.653 1.00 0.00 H -ATOM 1670 N LYS A 201 30.270 103.781 6.273 1.00 26.91 N -ATOM 1671 CA LYS A 201 29.639 104.707 7.190 1.00 24.39 C -ATOM 1672 C LYS A 201 28.644 103.868 7.970 1.00 22.16 C -ATOM 1673 O LYS A 201 28.069 102.951 7.381 1.00 26.42 O -ATOM 1674 CB LYS A 201 28.935 105.798 6.406 1.00 22.98 C -ATOM 1675 CG LYS A 201 29.860 106.869 5.856 1.00 33.61 C -ATOM 1676 CD LYS A 201 30.418 107.687 7.015 1.00 43.73 C -ATOM 1677 CE LYS A 201 31.246 108.884 6.553 1.00 52.23 C -ATOM 1678 NZ LYS A 201 32.462 108.488 5.866 1.00 54.00 N -ATOM 1679 H LYS A 201 29.677 103.270 5.689 1.00 0.00 H -ATOM 1680 HZ1 LYS A 201 32.224 107.921 5.027 1.00 0.00 H -ATOM 1681 HZ2 LYS A 201 32.990 109.333 5.568 1.00 0.00 H -ATOM 1682 HZ3 LYS A 201 33.055 107.921 6.506 1.00 0.00 H -ATOM 1683 N ILE A 202 28.462 104.087 9.271 1.00 21.46 N -ATOM 1684 CA ILE A 202 27.537 103.306 10.082 1.00 20.37 C -ATOM 1685 C ILE A 202 26.148 103.937 9.956 1.00 26.67 C -ATOM 1686 O ILE A 202 26.039 105.140 9.676 1.00 27.56 O -ATOM 1687 CB ILE A 202 28.040 103.292 11.565 1.00 15.99 C -ATOM 1688 CG1 ILE A 202 27.236 102.282 12.366 1.00 14.49 C -ATOM 1689 CG2 ILE A 202 27.888 104.656 12.219 1.00 16.94 C -ATOM 1690 CD1 ILE A 202 27.748 102.126 13.807 1.00 20.30 C -ATOM 1691 H ILE A 202 28.885 104.869 9.671 1.00 0.00 H -ATOM 1692 N LYS A 203 25.047 103.191 10.110 1.00 28.37 N -ATOM 1693 CA LYS A 203 23.765 103.847 10.060 1.00 32.43 C -ATOM 1694 C LYS A 203 23.482 104.565 11.369 1.00 33.84 C -ATOM 1695 O LYS A 203 23.913 104.191 12.467 1.00 33.00 O -ATOM 1696 CB LYS A 203 22.645 102.846 9.728 1.00 38.10 C -ATOM 1697 CG LYS A 203 22.315 101.564 10.465 1.00 42.11 C -ATOM 1698 CD LYS A 203 20.951 101.182 9.877 1.00 48.56 C -ATOM 1699 CE LYS A 203 20.388 99.822 10.284 1.00 53.03 C -ATOM 1700 NZ LYS A 203 20.970 98.761 9.481 1.00 53.52 N -ATOM 1701 H LYS A 203 25.118 102.219 10.239 1.00 0.00 H -ATOM 1702 HZ1 LYS A 203 22.002 98.757 9.603 1.00 0.00 H -ATOM 1703 HZ2 LYS A 203 20.582 97.846 9.786 1.00 0.00 H -ATOM 1704 HZ3 LYS A 203 20.736 98.925 8.482 1.00 0.00 H -ATOM 1705 N LYS A 204 22.767 105.675 11.210 1.00 34.32 N -ATOM 1706 CA LYS A 204 22.448 106.557 12.317 1.00 33.51 C -ATOM 1707 C LYS A 204 21.751 105.915 13.498 1.00 27.92 C -ATOM 1708 O LYS A 204 22.080 106.246 14.636 1.00 28.84 O -ATOM 1709 CB LYS A 204 21.614 107.713 11.795 1.00 37.93 C -ATOM 1710 CG LYS A 204 22.436 108.588 10.855 1.00 50.24 C -ATOM 1711 CD LYS A 204 21.578 109.748 10.371 1.00 66.88 C -ATOM 1712 CE LYS A 204 22.355 110.667 9.429 1.00 73.15 C -ATOM 1713 NZ LYS A 204 21.552 111.808 9.007 1.00 77.60 N -ATOM 1714 H LYS A 204 22.501 105.906 10.298 1.00 0.00 H -ATOM 1715 HZ1 LYS A 204 20.704 111.475 8.506 1.00 0.00 H -ATOM 1716 HZ2 LYS A 204 21.270 112.362 9.841 1.00 0.00 H -ATOM 1717 HZ3 LYS A 204 22.119 112.405 8.371 1.00 0.00 H -ATOM 1718 N LYS A 205 20.823 104.997 13.309 1.00 30.07 N -ATOM 1719 CA LYS A 205 20.146 104.350 14.413 1.00 32.36 C -ATOM 1720 C LYS A 205 20.128 102.877 14.031 1.00 30.06 C -ATOM 1721 O LYS A 205 20.105 102.564 12.837 1.00 34.10 O -ATOM 1722 CB LYS A 205 18.716 104.862 14.559 1.00 36.03 C -ATOM 1723 CG LYS A 205 18.355 104.756 16.024 1.00 44.24 C -ATOM 1724 CD LYS A 205 16.906 105.002 16.364 1.00 50.42 C -ATOM 1725 CE LYS A 205 16.877 105.066 17.887 1.00 58.23 C -ATOM 1726 NZ LYS A 205 15.524 105.110 18.406 1.00 62.60 N -ATOM 1727 H LYS A 205 20.633 104.633 12.419 1.00 0.00 H -ATOM 1728 HZ1 LYS A 205 15.031 105.949 18.038 1.00 0.00 H -ATOM 1729 HZ2 LYS A 205 15.013 104.252 18.115 1.00 0.00 H -ATOM 1730 HZ3 LYS A 205 15.560 105.158 19.444 1.00 0.00 H -ATOM 1731 N GLY A 206 20.142 101.957 14.975 1.00 26.74 N -ATOM 1732 CA GLY A 206 20.206 100.550 14.663 1.00 31.91 C -ATOM 1733 C GLY A 206 19.131 99.826 15.442 1.00 32.05 C -ATOM 1734 O GLY A 206 18.338 100.458 16.127 1.00 33.99 O -ATOM 1735 H GLY A 206 19.933 102.185 15.899 1.00 0.00 H -ATOM 1736 N SER A 207 19.094 98.503 15.378 1.00 34.08 N -ATOM 1737 CA SER A 207 18.072 97.718 16.054 1.00 30.24 C -ATOM 1738 C SER A 207 18.653 96.793 17.108 1.00 28.04 C -ATOM 1739 O SER A 207 17.910 96.004 17.696 1.00 35.21 O -ATOM 1740 CB SER A 207 17.311 96.831 15.064 1.00 25.99 C -ATOM 1741 OG SER A 207 17.060 97.386 13.781 1.00 34.08 O -ATOM 1742 H SER A 207 19.717 98.051 14.782 1.00 0.00 H -ATOM 1743 HG SER A 207 16.309 96.888 13.413 1.00 0.00 H -ATOM 1744 N ILE A 208 19.953 96.776 17.380 1.00 28.66 N -ATOM 1745 CA ILE A 208 20.487 95.767 18.272 1.00 23.95 C -ATOM 1746 C ILE A 208 21.250 96.421 19.394 1.00 23.52 C -ATOM 1747 O ILE A 208 21.918 97.438 19.177 1.00 25.26 O -ATOM 1748 CB ILE A 208 21.390 94.819 17.438 1.00 23.73 C -ATOM 1749 CG1 ILE A 208 20.543 94.071 16.404 1.00 18.82 C -ATOM 1750 CG2 ILE A 208 22.122 93.854 18.364 1.00 26.39 C -ATOM 1751 CD1 ILE A 208 21.295 93.051 15.538 1.00 20.74 C -ATOM 1752 H ILE A 208 20.566 97.452 17.027 1.00 0.00 H -ATOM 1753 N TYR A 209 21.145 95.865 20.582 1.00 17.58 N -ATOM 1754 CA TYR A 209 21.949 96.358 21.663 1.00 22.97 C -ATOM 1755 C TYR A 209 22.853 95.194 22.075 1.00 22.97 C -ATOM 1756 O TYR A 209 22.334 94.072 22.123 1.00 25.75 O -ATOM 1757 CB TYR A 209 21.001 96.837 22.792 1.00 26.04 C -ATOM 1758 CG TYR A 209 20.177 95.810 23.579 1.00 25.97 C -ATOM 1759 CD1 TYR A 209 18.970 95.311 23.113 1.00 25.47 C -ATOM 1760 CD2 TYR A 209 20.646 95.405 24.815 1.00 31.44 C -ATOM 1761 CE1 TYR A 209 18.242 94.412 23.873 1.00 25.14 C -ATOM 1762 CE2 TYR A 209 19.926 94.507 25.580 1.00 31.19 C -ATOM 1763 CZ TYR A 209 18.736 94.008 25.103 1.00 28.33 C -ATOM 1764 OH TYR A 209 18.079 93.065 25.873 1.00 27.64 O -ATOM 1765 H TYR A 209 20.573 95.071 20.711 1.00 0.00 H -ATOM 1766 HH TYR A 209 18.397 93.102 26.777 1.00 0.00 H -ATOM 1767 N SER A 210 24.174 95.322 22.284 1.00 18.49 N -ATOM 1768 CA SER A 210 24.968 94.214 22.801 1.00 20.19 C -ATOM 1769 C SER A 210 25.525 94.611 24.145 1.00 16.58 C -ATOM 1770 O SER A 210 26.012 95.739 24.299 1.00 20.21 O -ATOM 1771 CB SER A 210 26.173 93.825 21.907 1.00 14.74 C -ATOM 1772 OG SER A 210 26.523 94.760 20.900 1.00 32.29 O -ATOM 1773 H SER A 210 24.609 96.193 22.192 1.00 0.00 H -ATOM 1774 HG SER A 210 25.723 95.260 20.737 1.00 0.00 H -ATOM 1775 N ILE A 211 25.393 93.706 25.110 1.00 18.47 N -ATOM 1776 CA ILE A 211 25.936 93.852 26.449 1.00 19.97 C -ATOM 1777 C ILE A 211 25.878 92.472 27.090 1.00 21.51 C -ATOM 1778 O ILE A 211 25.126 91.591 26.654 1.00 22.67 O -ATOM 1779 CB ILE A 211 25.100 94.878 27.260 1.00 22.36 C -ATOM 1780 CG1 ILE A 211 25.810 95.192 28.557 1.00 20.47 C -ATOM 1781 CG2 ILE A 211 23.699 94.338 27.520 1.00 27.32 C -ATOM 1782 CD1 ILE A 211 25.259 96.477 29.178 1.00 13.16 C -ATOM 1783 H ILE A 211 24.882 92.883 24.934 1.00 0.00 H -ATOM 1784 N ASN A 212 26.691 92.184 28.084 1.00 23.01 N -ATOM 1785 CA ASN A 212 26.638 90.937 28.799 1.00 24.04 C -ATOM 1786 C ASN A 212 25.663 91.239 29.927 1.00 27.30 C -ATOM 1787 O ASN A 212 26.016 91.830 30.956 1.00 30.62 O -ATOM 1788 CB ASN A 212 28.023 90.567 29.343 1.00 18.17 C -ATOM 1789 CG ASN A 212 28.064 89.168 29.948 1.00 22.78 C -ATOM 1790 OD1 ASN A 212 27.014 88.643 30.355 1.00 23.05 O -ATOM 1791 ND2 ASN A 212 29.239 88.549 30.063 1.00 20.58 N -ATOM 1792 H ASN A 212 27.396 92.813 28.306 1.00 0.00 H -ATOM 1793 HD21 ASN A 212 29.341 87.640 30.408 1.00 0.00 H -ATOM 1794 HD22 ASN A 212 30.059 89.016 29.678 1.00 0.00 H -ATOM 1795 N GLU A 213 24.394 90.866 29.743 1.00 24.32 N -ATOM 1796 CA GLU A 213 23.406 91.099 30.782 1.00 21.54 C -ATOM 1797 C GLU A 213 23.554 90.216 32.007 1.00 25.48 C -ATOM 1798 O GLU A 213 22.912 90.474 33.033 1.00 25.70 O -ATOM 1799 CB GLU A 213 22.000 90.930 30.232 1.00 20.38 C -ATOM 1800 CG GLU A 213 21.611 92.134 29.408 1.00 19.40 C -ATOM 1801 CD GLU A 213 20.151 92.202 29.001 1.00 25.06 C -ATOM 1802 OE1 GLU A 213 19.315 92.489 29.851 1.00 25.98 O -ATOM 1803 OE2 GLU A 213 19.849 91.978 27.832 1.00 29.42 O -ATOM 1804 H GLU A 213 24.135 90.516 28.863 1.00 0.00 H -ATOM 1805 N GLY A 214 24.436 89.212 31.974 1.00 24.47 N -ATOM 1806 CA GLY A 214 24.693 88.403 33.148 1.00 23.54 C -ATOM 1807 C GLY A 214 25.247 89.270 34.273 1.00 28.62 C -ATOM 1808 O GLY A 214 25.227 88.884 35.440 1.00 37.16 O -ATOM 1809 H GLY A 214 24.962 89.033 31.167 1.00 0.00 H -ATOM 1810 N TYR A 215 25.723 90.490 33.976 1.00 27.58 N -ATOM 1811 CA TYR A 215 26.213 91.372 35.016 1.00 29.11 C -ATOM 1812 C TYR A 215 25.136 92.293 35.540 1.00 31.76 C -ATOM 1813 O TYR A 215 25.457 93.234 36.277 1.00 35.30 O -ATOM 1814 CB TYR A 215 27.360 92.243 34.511 1.00 27.65 C -ATOM 1815 CG TYR A 215 28.579 91.441 34.112 1.00 27.02 C -ATOM 1816 CD1 TYR A 215 29.166 90.603 35.039 1.00 25.78 C -ATOM 1817 CD2 TYR A 215 29.061 91.526 32.820 1.00 26.72 C -ATOM 1818 CE1 TYR A 215 30.241 89.830 34.669 1.00 25.56 C -ATOM 1819 CE2 TYR A 215 30.128 90.741 32.444 1.00 27.92 C -ATOM 1820 CZ TYR A 215 30.711 89.916 33.378 1.00 25.14 C -ATOM 1821 OH TYR A 215 31.824 89.205 33.024 1.00 25.26 O -ATOM 1822 H TYR A 215 25.763 90.803 33.049 1.00 0.00 H -ATOM 1823 HH TYR A 215 31.812 89.005 32.057 1.00 0.00 H -ATOM 1824 N ALA A 216 23.860 92.046 35.230 1.00 32.57 N -ATOM 1825 CA ALA A 216 22.770 92.929 35.621 1.00 28.44 C -ATOM 1826 C ALA A 216 22.800 93.512 37.028 1.00 29.82 C -ATOM 1827 O ALA A 216 22.471 94.685 37.186 1.00 28.14 O -ATOM 1828 CB ALA A 216 21.455 92.215 35.456 1.00 29.10 C -ATOM 1829 H ALA A 216 23.650 91.238 34.716 1.00 0.00 H -ATOM 1830 N LYS A 217 23.283 92.792 38.045 1.00 33.38 N -ATOM 1831 CA LYS A 217 23.335 93.335 39.400 1.00 39.74 C -ATOM 1832 C LYS A 217 24.260 94.532 39.531 1.00 40.64 C -ATOM 1833 O LYS A 217 24.007 95.466 40.291 1.00 41.44 O -ATOM 1834 CB LYS A 217 23.858 92.352 40.450 1.00 47.28 C -ATOM 1835 CG LYS A 217 23.488 90.877 40.371 1.00 59.75 C -ATOM 1836 CD LYS A 217 23.627 90.164 41.732 1.00 66.63 C -ATOM 1837 CE LYS A 217 24.977 90.317 42.442 1.00 72.55 C -ATOM 1838 NZ LYS A 217 26.068 89.808 41.631 1.00 76.84 N -ATOM 1839 H LYS A 217 23.604 91.884 37.868 1.00 0.00 H -ATOM 1840 HZ1 LYS A 217 25.904 88.800 41.437 1.00 0.00 H -ATOM 1841 HZ2 LYS A 217 26.105 90.335 40.736 1.00 0.00 H -ATOM 1842 HZ3 LYS A 217 26.966 89.925 42.142 1.00 0.00 H -ATOM 1843 N GLU A 218 25.367 94.449 38.803 1.00 39.76 N -ATOM 1844 CA GLU A 218 26.423 95.425 38.894 1.00 39.75 C -ATOM 1845 C GLU A 218 26.300 96.630 37.983 1.00 38.19 C -ATOM 1846 O GLU A 218 27.165 97.503 38.019 1.00 39.12 O -ATOM 1847 CB GLU A 218 27.746 94.717 38.631 1.00 44.63 C -ATOM 1848 CG GLU A 218 28.238 93.761 39.727 1.00 53.49 C -ATOM 1849 CD GLU A 218 27.880 92.284 39.591 1.00 60.55 C -ATOM 1850 OE1 GLU A 218 26.995 91.914 38.816 1.00 69.40 O -ATOM 1851 OE2 GLU A 218 28.509 91.488 40.282 1.00 64.93 O -ATOM 1852 H GLU A 218 25.449 93.745 38.133 1.00 0.00 H -ATOM 1853 N PHE A 219 25.268 96.765 37.163 1.00 38.82 N -ATOM 1854 CA PHE A 219 25.240 97.885 36.244 1.00 41.02 C -ATOM 1855 C PHE A 219 24.884 99.181 36.926 1.00 41.43 C -ATOM 1856 O PHE A 219 24.002 99.215 37.780 1.00 44.72 O -ATOM 1857 CB PHE A 219 24.229 97.654 35.121 1.00 40.79 C -ATOM 1858 CG PHE A 219 24.562 96.529 34.149 1.00 41.74 C -ATOM 1859 CD1 PHE A 219 25.877 96.221 33.847 1.00 37.64 C -ATOM 1860 CD2 PHE A 219 23.530 95.843 33.543 1.00 36.53 C -ATOM 1861 CE1 PHE A 219 26.148 95.230 32.937 1.00 33.18 C -ATOM 1862 CE2 PHE A 219 23.817 94.857 32.632 1.00 35.57 C -ATOM 1863 CZ PHE A 219 25.120 94.551 32.331 1.00 33.67 C -ATOM 1864 H PHE A 219 24.471 96.208 37.276 1.00 0.00 H -ATOM 1865 N ASP A 220 25.550 100.269 36.564 1.00 44.40 N -ATOM 1866 CA ASP A 220 25.179 101.564 37.096 1.00 45.87 C -ATOM 1867 C ASP A 220 23.780 101.934 36.589 1.00 46.45 C -ATOM 1868 O ASP A 220 23.509 101.744 35.395 1.00 50.39 O -ATOM 1869 CB ASP A 220 26.201 102.623 36.654 1.00 48.57 C -ATOM 1870 CG ASP A 220 26.262 102.949 35.165 1.00 50.68 C -ATOM 1871 OD1 ASP A 220 25.481 103.794 34.718 1.00 49.56 O -ATOM 1872 OD2 ASP A 220 27.088 102.360 34.464 1.00 53.71 O -ATOM 1873 H ASP A 220 26.309 100.188 35.954 1.00 0.00 H -ATOM 1874 N PRO A 221 22.873 102.529 37.371 1.00 46.51 N -ATOM 1875 CA PRO A 221 21.483 102.781 36.988 1.00 41.15 C -ATOM 1876 C PRO A 221 21.183 103.446 35.645 1.00 38.41 C -ATOM 1877 O PRO A 221 20.032 103.419 35.203 1.00 36.42 O -ATOM 1878 CB PRO A 221 20.945 103.563 38.168 1.00 43.47 C -ATOM 1879 CG PRO A 221 22.178 104.190 38.775 1.00 45.65 C -ATOM 1880 CD PRO A 221 23.140 103.024 38.716 1.00 46.64 C -ATOM 1881 N ALA A 222 22.152 104.092 34.987 1.00 33.81 N -ATOM 1882 CA ALA A 222 21.934 104.678 33.676 1.00 30.14 C -ATOM 1883 C ALA A 222 21.912 103.587 32.628 1.00 30.75 C -ATOM 1884 O ALA A 222 21.062 103.563 31.741 1.00 31.95 O -ATOM 1885 CB ALA A 222 23.036 105.650 33.325 1.00 29.56 C -ATOM 1886 H ALA A 222 23.042 104.114 35.382 1.00 0.00 H -ATOM 1887 N ILE A 223 22.798 102.617 32.768 1.00 33.16 N -ATOM 1888 CA ILE A 223 22.840 101.482 31.863 1.00 34.75 C -ATOM 1889 C ILE A 223 21.536 100.710 32.078 1.00 37.40 C -ATOM 1890 O ILE A 223 20.775 100.438 31.142 1.00 39.61 O -ATOM 1891 CB ILE A 223 24.116 100.624 32.197 1.00 32.51 C -ATOM 1892 CG1 ILE A 223 25.368 101.297 31.664 1.00 33.53 C -ATOM 1893 CG2 ILE A 223 24.017 99.250 31.580 1.00 36.01 C -ATOM 1894 CD1 ILE A 223 25.435 101.481 30.133 1.00 35.37 C -ATOM 1895 H ILE A 223 23.402 102.631 33.538 1.00 0.00 H -ATOM 1896 N THR A 224 21.241 100.438 33.348 1.00 37.17 N -ATOM 1897 CA THR A 224 20.090 99.654 33.769 1.00 38.46 C -ATOM 1898 C THR A 224 18.760 100.189 33.242 1.00 41.44 C -ATOM 1899 O THR A 224 17.893 99.420 32.803 1.00 44.58 O -ATOM 1900 CB THR A 224 20.113 99.615 35.288 1.00 37.35 C -ATOM 1901 OG1 THR A 224 21.485 99.616 35.652 1.00 47.31 O -ATOM 1902 CG2 THR A 224 19.491 98.374 35.878 1.00 40.37 C -ATOM 1903 H THR A 224 21.852 100.750 34.053 1.00 0.00 H -ATOM 1904 HG1 THR A 224 21.836 98.723 35.557 1.00 0.00 H -ATOM 1905 N GLU A 225 18.621 101.511 33.209 1.00 42.10 N -ATOM 1906 CA GLU A 225 17.447 102.156 32.646 1.00 40.97 C -ATOM 1907 C GLU A 225 17.392 101.977 31.124 1.00 38.40 C -ATOM 1908 O GLU A 225 16.363 101.539 30.602 1.00 35.71 O -ATOM 1909 CB GLU A 225 17.488 103.645 33.006 1.00 46.76 C -ATOM 1910 CG GLU A 225 16.266 104.452 32.578 1.00 50.21 C -ATOM 1911 CD GLU A 225 16.340 105.928 32.928 1.00 48.91 C -ATOM 1912 OE1 GLU A 225 16.155 106.277 34.088 1.00 53.60 O -ATOM 1913 OE2 GLU A 225 16.568 106.735 32.036 1.00 55.25 O -ATOM 1914 H GLU A 225 19.337 102.072 33.578 1.00 0.00 H -ATOM 1915 N TYR A 226 18.480 102.269 30.391 1.00 36.58 N -ATOM 1916 CA TYR A 226 18.528 102.159 28.936 1.00 33.32 C -ATOM 1917 C TYR A 226 18.184 100.745 28.465 1.00 34.06 C -ATOM 1918 O TYR A 226 17.388 100.588 27.535 1.00 30.13 O -ATOM 1919 CB TYR A 226 19.932 102.574 28.474 1.00 25.85 C -ATOM 1920 CG TYR A 226 20.177 102.503 26.964 1.00 25.63 C -ATOM 1921 CD1 TYR A 226 19.911 103.601 26.155 1.00 20.87 C -ATOM 1922 CD2 TYR A 226 20.688 101.326 26.412 1.00 21.19 C -ATOM 1923 CE1 TYR A 226 20.143 103.503 24.791 1.00 21.96 C -ATOM 1924 CE2 TYR A 226 20.907 101.223 25.054 1.00 16.76 C -ATOM 1925 CZ TYR A 226 20.607 102.304 24.257 1.00 21.21 C -ATOM 1926 OH TYR A 226 20.710 102.143 22.889 1.00 28.01 O -ATOM 1927 H TYR A 226 19.291 102.576 30.857 1.00 0.00 H -ATOM 1928 HH TYR A 226 20.371 102.926 22.447 1.00 0.00 H -ATOM 1929 N ILE A 227 18.750 99.704 29.093 1.00 35.92 N -ATOM 1930 CA ILE A 227 18.444 98.320 28.752 1.00 37.14 C -ATOM 1931 C ILE A 227 16.936 98.122 28.901 1.00 40.94 C -ATOM 1932 O ILE A 227 16.296 97.703 27.930 1.00 42.23 O -ATOM 1933 CB ILE A 227 19.207 97.346 29.684 1.00 34.91 C -ATOM 1934 CG1 ILE A 227 20.706 97.512 29.484 1.00 34.11 C -ATOM 1935 CG2 ILE A 227 18.807 95.903 29.379 1.00 33.70 C -ATOM 1936 CD1 ILE A 227 21.520 96.663 30.479 1.00 33.92 C -ATOM 1937 H ILE A 227 19.384 99.900 29.818 1.00 0.00 H -ATOM 1938 N GLN A 228 16.332 98.508 30.039 1.00 44.27 N -ATOM 1939 CA GLN A 228 14.890 98.384 30.275 1.00 46.17 C -ATOM 1940 C GLN A 228 14.090 99.025 29.148 1.00 43.64 C -ATOM 1941 O GLN A 228 13.160 98.433 28.594 1.00 41.76 O -ATOM 1942 CB GLN A 228 14.522 99.058 31.599 1.00 50.10 C -ATOM 1943 CG GLN A 228 13.082 98.946 32.094 1.00 61.20 C -ATOM 1944 CD GLN A 228 12.593 97.520 32.351 1.00 69.70 C -ATOM 1945 OE1 GLN A 228 13.279 96.657 32.889 1.00 71.46 O -ATOM 1946 NE2 GLN A 228 11.355 97.184 32.035 1.00 74.29 N -ATOM 1947 H GLN A 228 16.876 98.889 30.757 1.00 0.00 H -ATOM 1948 HE21 GLN A 228 11.122 96.248 32.195 1.00 0.00 H -ATOM 1949 HE22 GLN A 228 10.756 97.847 31.637 1.00 0.00 H -ATOM 1950 N ARG A 229 14.547 100.209 28.762 1.00 45.07 N -ATOM 1951 CA ARG A 229 13.930 101.006 27.720 1.00 46.26 C -ATOM 1952 C ARG A 229 14.029 100.322 26.359 1.00 47.01 C -ATOM 1953 O ARG A 229 13.135 100.477 25.524 1.00 46.82 O -ATOM 1954 CB ARG A 229 14.634 102.350 27.751 1.00 48.05 C -ATOM 1955 CG ARG A 229 14.091 103.404 26.840 1.00 53.35 C -ATOM 1956 CD ARG A 229 14.755 104.710 27.211 1.00 58.96 C -ATOM 1957 NE ARG A 229 13.987 105.793 26.634 1.00 63.39 N -ATOM 1958 CZ ARG A 229 14.516 106.971 26.314 1.00 67.56 C -ATOM 1959 NH1 ARG A 229 15.811 107.232 26.478 1.00 72.82 N -ATOM 1960 NH2 ARG A 229 13.722 107.907 25.801 1.00 72.42 N -ATOM 1961 H ARG A 229 15.353 100.558 29.200 1.00 0.00 H -ATOM 1962 HE ARG A 229 13.030 105.653 26.476 1.00 0.00 H -ATOM 1963 HH11 ARG A 229 16.427 106.534 26.840 1.00 0.00 H -ATOM 1964 HH12 ARG A 229 16.170 108.130 26.223 1.00 0.00 H -ATOM 1965 HH21 ARG A 229 12.746 107.725 25.674 1.00 0.00 H -ATOM 1966 HH22 ARG A 229 14.099 108.802 25.563 1.00 0.00 H -ATOM 1967 N LYS A 230 15.078 99.536 26.083 1.00 47.21 N -ATOM 1968 CA LYS A 230 15.197 98.865 24.795 1.00 45.30 C -ATOM 1969 C LYS A 230 14.356 97.599 24.672 1.00 42.82 C -ATOM 1970 O LYS A 230 13.981 97.178 23.573 1.00 42.91 O -ATOM 1971 CB LYS A 230 16.690 98.579 24.540 1.00 43.62 C -ATOM 1972 CG LYS A 230 17.278 99.588 23.525 1.00 41.79 C -ATOM 1973 CD LYS A 230 17.036 101.063 23.888 1.00 41.89 C -ATOM 1974 CE LYS A 230 16.796 101.988 22.689 1.00 41.31 C -ATOM 1975 NZ LYS A 230 18.018 102.326 21.973 1.00 51.01 N -ATOM 1976 H LYS A 230 15.794 99.431 26.747 1.00 0.00 H -ATOM 1977 HZ1 LYS A 230 18.462 101.451 21.629 1.00 0.00 H -ATOM 1978 HZ2 LYS A 230 17.796 102.941 21.162 1.00 0.00 H -ATOM 1979 HZ3 LYS A 230 18.671 102.821 22.614 1.00 0.00 H -ATOM 1980 N LYS A 231 14.030 97.010 25.814 1.00 40.03 N -ATOM 1981 CA LYS A 231 13.209 95.816 25.880 1.00 39.27 C -ATOM 1982 C LYS A 231 11.744 96.184 25.938 1.00 42.13 C -ATOM 1983 O LYS A 231 10.882 95.515 25.376 1.00 46.48 O -ATOM 1984 CB LYS A 231 13.548 95.022 27.115 1.00 33.11 C -ATOM 1985 CG LYS A 231 14.882 94.329 26.999 1.00 32.22 C -ATOM 1986 CD LYS A 231 15.421 94.077 28.375 1.00 25.39 C -ATOM 1987 CE LYS A 231 15.866 92.663 28.441 1.00 21.82 C -ATOM 1988 NZ LYS A 231 16.476 92.426 29.727 1.00 36.09 N -ATOM 1989 H LYS A 231 14.371 97.412 26.641 1.00 0.00 H -ATOM 1990 HZ1 LYS A 231 15.819 92.704 30.484 1.00 0.00 H -ATOM 1991 HZ2 LYS A 231 16.707 91.416 29.811 1.00 0.00 H -ATOM 1992 HZ3 LYS A 231 17.340 92.998 29.792 1.00 0.00 H -ATOM 1993 N PHE A 232 11.431 97.241 26.672 1.00 45.98 N -ATOM 1994 CA PHE A 232 10.071 97.702 26.857 1.00 45.05 C -ATOM 1995 C PHE A 232 10.036 99.167 26.419 1.00 46.44 C -ATOM 1996 O PHE A 232 10.219 100.065 27.253 1.00 44.04 O -ATOM 1997 CB PHE A 232 9.686 97.565 28.334 1.00 44.04 C -ATOM 1998 CG PHE A 232 9.751 96.160 28.924 1.00 43.15 C -ATOM 1999 CD1 PHE A 232 10.957 95.648 29.368 1.00 42.02 C -ATOM 2000 CD2 PHE A 232 8.588 95.433 29.086 1.00 38.45 C -ATOM 2001 CE1 PHE A 232 10.991 94.422 29.992 1.00 41.85 C -ATOM 2002 CE2 PHE A 232 8.629 94.215 29.723 1.00 39.15 C -ATOM 2003 CZ PHE A 232 9.828 93.709 30.175 1.00 40.28 C -ATOM 2004 H PHE A 232 12.142 97.770 27.090 1.00 0.00 H -ATOM 2005 N PRO A 233 9.857 99.468 25.128 1.00 46.90 N -ATOM 2006 CA PRO A 233 9.883 100.816 24.581 1.00 53.80 C -ATOM 2007 C PRO A 233 8.777 101.752 25.061 1.00 63.63 C -ATOM 2008 O PRO A 233 7.612 101.494 24.730 1.00 67.41 O -ATOM 2009 CB PRO A 233 9.846 100.599 23.092 1.00 48.80 C -ATOM 2010 CG PRO A 233 10.461 99.243 22.952 1.00 46.62 C -ATOM 2011 CD PRO A 233 9.771 98.498 24.055 1.00 45.89 C -ATOM 2012 N PRO A 234 9.040 102.882 25.755 1.00 71.67 N -ATOM 2013 CA PRO A 234 8.040 103.866 26.182 1.00 75.86 C -ATOM 2014 C PRO A 234 7.230 104.461 25.035 1.00 78.07 C -ATOM 2015 O PRO A 234 6.004 104.498 25.089 1.00 79.04 O -ATOM 2016 CB PRO A 234 8.844 104.900 26.951 1.00 75.10 C -ATOM 2017 CG PRO A 234 10.216 104.806 26.339 1.00 73.98 C -ATOM 2018 CD PRO A 234 10.359 103.293 26.223 1.00 74.48 C -ATOM 2019 N ASP A 235 7.857 104.859 23.928 1.00 80.78 N -ATOM 2020 CA ASP A 235 7.108 105.385 22.796 1.00 83.34 C -ATOM 2021 C ASP A 235 6.517 104.233 21.965 1.00 82.64 C -ATOM 2022 O ASP A 235 6.315 104.354 20.760 1.00 81.78 O -ATOM 2023 CB ASP A 235 8.092 106.276 22.004 1.00 89.69 C -ATOM 2024 CG ASP A 235 7.497 107.191 20.924 1.00 94.93 C -ATOM 2025 OD1 ASP A 235 6.764 108.132 21.248 1.00 96.37 O -ATOM 2026 OD2 ASP A 235 7.787 106.964 19.747 1.00 98.13 O -ATOM 2027 H ASP A 235 8.830 104.818 23.888 1.00 0.00 H -ATOM 2028 N ASN A 236 6.263 103.051 22.550 1.00 82.41 N -ATOM 2029 CA ASN A 236 5.712 101.865 21.893 1.00 83.17 C -ATOM 2030 C ASN A 236 6.330 101.324 20.617 1.00 82.35 C -ATOM 2031 O ASN A 236 5.807 100.422 19.952 1.00 84.87 O -ATOM 2032 CB ASN A 236 4.226 102.084 21.634 1.00 85.01 C -ATOM 2033 CG ASN A 236 3.416 101.880 22.896 1.00 88.36 C -ATOM 2034 OD1 ASN A 236 2.530 102.666 23.219 1.00 92.71 O -ATOM 2035 ND2 ASN A 236 3.639 100.824 23.665 1.00 90.33 N -ATOM 2036 H ASN A 236 6.320 102.979 23.524 1.00 0.00 H -ATOM 2037 HD21 ASN A 236 3.093 100.761 24.472 1.00 0.00 H -ATOM 2038 HD22 ASN A 236 4.318 100.171 23.403 1.00 0.00 H -ATOM 2039 N SER A 237 7.491 101.877 20.304 1.00 79.19 N -ATOM 2040 CA SER A 237 8.303 101.515 19.158 1.00 73.52 C -ATOM 2041 C SER A 237 8.729 100.052 19.249 1.00 70.05 C -ATOM 2042 O SER A 237 8.703 99.476 20.341 1.00 70.64 O -ATOM 2043 CB SER A 237 9.516 102.440 19.145 1.00 76.60 C -ATOM 2044 OG SER A 237 9.433 103.487 20.126 1.00 78.92 O -ATOM 2045 H SER A 237 7.784 102.630 20.839 1.00 0.00 H -ATOM 2046 HG SER A 237 9.565 103.081 20.980 1.00 0.00 H -ATOM 2047 N ALA A 238 9.120 99.416 18.141 1.00 64.12 N -ATOM 2048 CA ALA A 238 9.590 98.032 18.182 1.00 56.47 C -ATOM 2049 C ALA A 238 10.824 97.863 19.075 1.00 52.30 C -ATOM 2050 O ALA A 238 11.749 98.682 18.984 1.00 53.39 O -ATOM 2051 CB ALA A 238 9.952 97.565 16.789 1.00 57.68 C -ATOM 2052 H ALA A 238 9.114 99.890 17.289 1.00 0.00 H -ATOM 2053 N PRO A 239 10.857 96.875 19.984 1.00 47.70 N -ATOM 2054 CA PRO A 239 11.998 96.585 20.844 1.00 44.30 C -ATOM 2055 C PRO A 239 13.238 96.192 20.047 1.00 42.80 C -ATOM 2056 O PRO A 239 13.206 95.819 18.864 1.00 43.39 O -ATOM 2057 CB PRO A 239 11.524 95.475 21.760 1.00 41.05 C -ATOM 2058 CG PRO A 239 10.023 95.574 21.707 1.00 44.83 C -ATOM 2059 CD PRO A 239 9.783 95.921 20.244 1.00 46.42 C -ATOM 2060 N TYR A 240 14.360 96.284 20.736 1.00 39.48 N -ATOM 2061 CA TYR A 240 15.621 95.940 20.133 1.00 33.44 C -ATOM 2062 C TYR A 240 15.910 94.460 20.241 1.00 32.65 C -ATOM 2063 O TYR A 240 15.424 93.754 21.130 1.00 31.27 O -ATOM 2064 CB TYR A 240 16.740 96.724 20.799 1.00 30.26 C -ATOM 2065 CG TYR A 240 16.937 98.115 20.230 1.00 30.51 C -ATOM 2066 CD1 TYR A 240 15.842 98.835 19.811 1.00 28.29 C -ATOM 2067 CD2 TYR A 240 18.213 98.636 20.105 1.00 29.48 C -ATOM 2068 CE1 TYR A 240 16.013 100.068 19.245 1.00 30.92 C -ATOM 2069 CE2 TYR A 240 18.388 99.879 19.532 1.00 29.21 C -ATOM 2070 CZ TYR A 240 17.278 100.582 19.111 1.00 28.92 C -ATOM 2071 OH TYR A 240 17.396 101.830 18.547 1.00 28.76 O -ATOM 2072 H TYR A 240 14.314 96.504 21.690 1.00 0.00 H -ATOM 2073 HH TYR A 240 16.535 102.121 18.233 1.00 0.00 H -ATOM 2074 N GLY A 241 16.693 93.991 19.278 1.00 27.33 N -ATOM 2075 CA GLY A 241 17.196 92.637 19.314 1.00 21.57 C -ATOM 2076 C GLY A 241 18.427 92.646 20.199 1.00 17.46 C -ATOM 2077 O GLY A 241 19.091 93.672 20.348 1.00 16.58 O -ATOM 2078 H GLY A 241 16.934 94.575 18.535 1.00 0.00 H -ATOM 2079 N ALA A 242 18.756 91.532 20.819 1.00 20.77 N -ATOM 2080 CA ALA A 242 19.944 91.483 21.636 1.00 19.57 C -ATOM 2081 C ALA A 242 20.926 90.518 20.965 1.00 25.23 C -ATOM 2082 O ALA A 242 20.525 89.435 20.509 1.00 20.37 O -ATOM 2083 CB ALA A 242 19.586 90.964 23.007 1.00 19.54 C -ATOM 2084 H ALA A 242 18.223 90.714 20.685 1.00 0.00 H -ATOM 2085 N ARG A 243 22.201 90.895 20.838 1.00 25.34 N -ATOM 2086 CA ARG A 243 23.228 90.034 20.269 1.00 21.64 C -ATOM 2087 C ARG A 243 24.464 90.254 21.110 1.00 21.53 C -ATOM 2088 O ARG A 243 24.783 91.406 21.392 1.00 23.75 O -ATOM 2089 CB ARG A 243 23.584 90.417 18.856 1.00 21.14 C -ATOM 2090 CG ARG A 243 22.522 90.185 17.808 1.00 19.82 C -ATOM 2091 CD ARG A 243 22.273 88.713 17.686 1.00 18.66 C -ATOM 2092 NE ARG A 243 21.438 88.449 16.535 1.00 20.50 N -ATOM 2093 CZ ARG A 243 20.134 88.178 16.635 1.00 18.01 C -ATOM 2094 NH1 ARG A 243 19.465 88.203 17.796 1.00 14.25 N -ATOM 2095 NH2 ARG A 243 19.491 87.885 15.513 1.00 21.17 N -ATOM 2096 H ARG A 243 22.497 91.759 21.200 1.00 0.00 H -ATOM 2097 HE ARG A 243 21.841 88.472 15.644 1.00 0.00 H -ATOM 2098 HH11 ARG A 243 19.932 88.443 18.648 1.00 0.00 H -ATOM 2099 HH12 ARG A 243 18.487 87.992 17.801 1.00 0.00 H -ATOM 2100 HH21 ARG A 243 19.977 87.872 14.641 1.00 0.00 H -ATOM 2101 HH22 ARG A 243 18.519 87.674 15.526 1.00 0.00 H -ATOM 2102 N TYR A 244 25.182 89.237 21.554 1.00 19.59 N -ATOM 2103 CA TYR A 244 26.413 89.416 22.307 1.00 18.18 C -ATOM 2104 C TYR A 244 27.270 88.192 22.045 1.00 21.02 C -ATOM 2105 O TYR A 244 27.139 87.169 22.722 1.00 23.92 O -ATOM 2106 CB TYR A 244 26.169 89.501 23.808 1.00 12.37 C -ATOM 2107 CG TYR A 244 27.413 89.941 24.586 1.00 18.89 C -ATOM 2108 CD1 TYR A 244 27.875 91.242 24.477 1.00 15.69 C -ATOM 2109 CD2 TYR A 244 28.077 89.067 25.423 1.00 14.23 C -ATOM 2110 CE1 TYR A 244 28.960 91.675 25.200 1.00 10.62 C -ATOM 2111 CE2 TYR A 244 29.167 89.504 26.164 1.00 16.53 C -ATOM 2112 CZ TYR A 244 29.581 90.811 26.044 1.00 12.11 C -ATOM 2113 OH TYR A 244 30.612 91.361 26.750 1.00 17.52 O -ATOM 2114 H TYR A 244 24.875 88.338 21.328 1.00 0.00 H -ATOM 2115 HH TYR A 244 30.853 90.761 27.499 1.00 0.00 H -ATOM 2116 N VAL A 245 28.144 88.259 21.046 1.00 17.37 N -ATOM 2117 CA VAL A 245 29.022 87.144 20.745 1.00 12.87 C -ATOM 2118 C VAL A 245 29.969 86.890 21.911 1.00 18.09 C -ATOM 2119 O VAL A 245 30.233 85.735 22.234 1.00 23.53 O -ATOM 2120 CB VAL A 245 29.790 87.460 19.443 1.00 10.54 C -ATOM 2121 CG1 VAL A 245 30.776 86.382 19.047 1.00 13.02 C -ATOM 2122 CG2 VAL A 245 28.781 87.513 18.325 1.00 9.56 C -ATOM 2123 H VAL A 245 28.110 89.038 20.461 1.00 0.00 H -ATOM 2124 N GLY A 246 30.469 87.905 22.623 1.00 20.83 N -ATOM 2125 CA GLY A 246 31.442 87.667 23.699 1.00 16.76 C -ATOM 2126 C GLY A 246 32.867 87.847 23.173 1.00 18.19 C -ATOM 2127 O GLY A 246 33.851 87.406 23.772 1.00 15.47 O -ATOM 2128 H GLY A 246 30.195 88.825 22.444 1.00 0.00 H -ATOM 2129 N SER A 247 33.008 88.571 22.065 1.00 12.81 N -ATOM 2130 CA SER A 247 34.272 88.772 21.416 1.00 16.76 C -ATOM 2131 C SER A 247 34.169 90.174 20.879 1.00 17.04 C -ATOM 2132 O SER A 247 33.344 90.404 19.977 1.00 19.29 O -ATOM 2133 CB SER A 247 34.435 87.813 20.273 1.00 15.11 C -ATOM 2134 OG SER A 247 35.718 87.984 19.724 1.00 18.92 O -ATOM 2135 H SER A 247 32.264 89.109 21.730 1.00 0.00 H -ATOM 2136 HG SER A 247 36.248 87.245 20.042 1.00 0.00 H -ATOM 2137 N MET A 248 35.031 91.083 21.348 1.00 16.05 N -ATOM 2138 CA MET A 248 34.915 92.474 20.975 1.00 13.25 C -ATOM 2139 C MET A 248 34.967 92.719 19.482 1.00 13.73 C -ATOM 2140 O MET A 248 34.187 93.525 18.970 1.00 13.76 O -ATOM 2141 CB MET A 248 36.003 93.282 21.641 1.00 18.88 C -ATOM 2142 CG MET A 248 35.840 94.774 21.317 1.00 20.48 C -ATOM 2143 SD MET A 248 37.214 95.754 21.944 1.00 27.21 S -ATOM 2144 CE MET A 248 36.384 97.321 22.060 1.00 23.05 C -ATOM 2145 H MET A 248 35.785 90.800 21.892 1.00 0.00 H -ATOM 2146 N VAL A 249 35.826 92.037 18.731 1.00 14.30 N -ATOM 2147 CA VAL A 249 35.901 92.245 17.296 1.00 10.00 C -ATOM 2148 C VAL A 249 34.610 91.810 16.616 1.00 12.37 C -ATOM 2149 O VAL A 249 34.103 92.552 15.770 1.00 12.94 O -ATOM 2150 CB VAL A 249 37.130 91.480 16.772 1.00 10.24 C -ATOM 2151 CG1 VAL A 249 37.348 91.674 15.306 1.00 9.61 C -ATOM 2152 CG2 VAL A 249 38.365 92.085 17.396 1.00 9.07 C -ATOM 2153 H VAL A 249 36.428 91.392 19.165 1.00 0.00 H -ATOM 2154 N ALA A 250 33.994 90.686 16.992 1.00 12.64 N -ATOM 2155 CA ALA A 250 32.775 90.237 16.336 1.00 12.78 C -ATOM 2156 C ALA A 250 31.601 91.155 16.678 1.00 13.64 C -ATOM 2157 O ALA A 250 30.823 91.537 15.794 1.00 15.03 O -ATOM 2158 CB ALA A 250 32.448 88.815 16.768 1.00 3.89 C -ATOM 2159 H ALA A 250 34.327 90.198 17.771 1.00 0.00 H -ATOM 2160 N ASP A 251 31.494 91.596 17.936 1.00 13.72 N -ATOM 2161 CA ASP A 251 30.432 92.496 18.343 1.00 11.72 C -ATOM 2162 C ASP A 251 30.614 93.839 17.720 1.00 15.06 C -ATOM 2163 O ASP A 251 29.663 94.312 17.102 1.00 20.66 O -ATOM 2164 CB ASP A 251 30.393 92.650 19.835 1.00 8.44 C -ATOM 2165 CG ASP A 251 29.808 91.389 20.469 1.00 18.31 C -ATOM 2166 OD1 ASP A 251 28.695 90.992 20.112 1.00 19.78 O -ATOM 2167 OD2 ASP A 251 30.462 90.791 21.318 1.00 16.64 O -ATOM 2168 H ASP A 251 32.153 91.294 18.594 1.00 0.00 H -ATOM 2169 N VAL A 252 31.809 94.433 17.772 1.00 19.70 N -ATOM 2170 CA VAL A 252 32.078 95.702 17.106 1.00 15.07 C -ATOM 2171 C VAL A 252 31.894 95.576 15.594 1.00 17.43 C -ATOM 2172 O VAL A 252 31.214 96.433 15.013 1.00 16.89 O -ATOM 2173 CB VAL A 252 33.505 96.151 17.466 1.00 19.53 C -ATOM 2174 CG1 VAL A 252 34.019 97.305 16.601 1.00 20.75 C -ATOM 2175 CG2 VAL A 252 33.449 96.593 18.919 1.00 18.32 C -ATOM 2176 H VAL A 252 32.523 94.003 18.280 1.00 0.00 H -ATOM 2177 N HIS A 253 32.369 94.512 14.925 1.00 11.40 N -ATOM 2178 CA HIS A 253 32.198 94.410 13.481 1.00 12.29 C -ATOM 2179 C HIS A 253 30.711 94.392 13.103 1.00 14.86 C -ATOM 2180 O HIS A 253 30.316 95.074 12.149 1.00 14.16 O -ATOM 2181 CB HIS A 253 32.850 93.147 12.944 1.00 10.32 C -ATOM 2182 CG HIS A 253 32.900 93.147 11.417 1.00 12.96 C -ATOM 2183 ND1 HIS A 253 33.593 94.053 10.733 1.00 8.13 N -ATOM 2184 CD2 HIS A 253 32.172 92.378 10.530 1.00 12.47 C -ATOM 2185 CE1 HIS A 253 33.313 93.887 9.465 1.00 10.93 C -ATOM 2186 NE2 HIS A 253 32.465 92.887 9.362 1.00 16.45 N -ATOM 2187 H HIS A 253 32.805 93.802 15.433 1.00 0.00 H -ATOM 2188 HD1 HIS A 253 34.187 94.749 11.096 1.00 0.00 H -ATOM 2189 HE2 HIS A 253 32.093 92.583 8.496 1.00 0.00 H -ATOM 2190 N ARG A 254 29.852 93.647 13.809 1.00 14.99 N -ATOM 2191 CA ARG A 254 28.418 93.640 13.544 1.00 12.55 C -ATOM 2192 C ARG A 254 27.821 95.027 13.767 1.00 13.94 C -ATOM 2193 O ARG A 254 27.076 95.523 12.916 1.00 9.79 O -ATOM 2194 CB ARG A 254 27.746 92.634 14.458 1.00 16.62 C -ATOM 2195 CG ARG A 254 26.239 92.445 14.277 1.00 14.25 C -ATOM 2196 CD ARG A 254 25.694 91.683 15.476 1.00 11.92 C -ATOM 2197 NE ARG A 254 25.841 92.438 16.715 1.00 3.70 N -ATOM 2198 CZ ARG A 254 26.543 91.964 17.747 1.00 14.02 C -ATOM 2199 NH1 ARG A 254 27.151 90.775 17.700 1.00 11.03 N -ATOM 2200 NH2 ARG A 254 26.644 92.690 18.855 1.00 12.79 N -ATOM 2201 H ARG A 254 30.208 93.109 14.553 1.00 0.00 H -ATOM 2202 HE ARG A 254 25.412 93.314 16.797 1.00 0.00 H -ATOM 2203 HH11 ARG A 254 27.094 90.210 16.876 1.00 0.00 H -ATOM 2204 HH12 ARG A 254 27.670 90.450 18.490 1.00 0.00 H -ATOM 2205 HH21 ARG A 254 26.202 93.585 18.910 1.00 0.00 H -ATOM 2206 HH22 ARG A 254 27.178 92.350 19.628 1.00 0.00 H -ATOM 2207 N THR A 255 28.216 95.705 14.844 1.00 16.54 N -ATOM 2208 CA THR A 255 27.752 97.053 15.136 1.00 16.32 C -ATOM 2209 C THR A 255 28.124 97.970 13.977 1.00 18.70 C -ATOM 2210 O THR A 255 27.338 98.853 13.632 1.00 20.06 O -ATOM 2211 CB THR A 255 28.395 97.610 16.420 1.00 14.16 C -ATOM 2212 OG1 THR A 255 28.222 96.675 17.474 1.00 14.60 O -ATOM 2213 CG2 THR A 255 27.737 98.898 16.841 1.00 11.68 C -ATOM 2214 H THR A 255 28.846 95.284 15.459 1.00 0.00 H -ATOM 2215 HG1 THR A 255 28.554 95.808 17.226 1.00 0.00 H -ATOM 2216 N LEU A 256 29.295 97.779 13.348 1.00 15.26 N -ATOM 2217 CA LEU A 256 29.685 98.628 12.232 1.00 19.64 C -ATOM 2218 C LEU A 256 28.820 98.349 11.011 1.00 18.92 C -ATOM 2219 O LEU A 256 28.259 99.264 10.413 1.00 22.52 O -ATOM 2220 CB LEU A 256 31.164 98.400 11.869 1.00 22.88 C -ATOM 2221 CG LEU A 256 31.791 99.232 10.738 1.00 27.11 C -ATOM 2222 CD1 LEU A 256 31.878 100.681 11.159 1.00 27.04 C -ATOM 2223 CD2 LEU A 256 33.195 98.750 10.447 1.00 19.98 C -ATOM 2224 H LEU A 256 29.903 97.076 13.666 1.00 0.00 H -ATOM 2225 N VAL A 257 28.685 97.080 10.640 1.00 22.32 N -ATOM 2226 CA VAL A 257 27.962 96.690 9.439 1.00 26.00 C -ATOM 2227 C VAL A 257 26.443 96.887 9.531 1.00 28.78 C -ATOM 2228 O VAL A 257 25.800 97.399 8.609 1.00 31.18 O -ATOM 2229 CB VAL A 257 28.330 95.211 9.147 1.00 26.84 C -ATOM 2230 CG1 VAL A 257 27.554 94.684 7.953 1.00 30.91 C -ATOM 2231 CG2 VAL A 257 29.812 95.114 8.821 1.00 25.30 C -ATOM 2232 H VAL A 257 29.110 96.397 11.198 1.00 0.00 H -ATOM 2233 N TYR A 258 25.854 96.516 10.658 1.00 26.72 N -ATOM 2234 CA TYR A 258 24.423 96.511 10.864 1.00 24.21 C -ATOM 2235 C TYR A 258 23.877 97.678 11.680 1.00 25.13 C -ATOM 2236 O TYR A 258 22.669 97.911 11.668 1.00 27.99 O -ATOM 2237 CB TYR A 258 24.123 95.178 11.514 1.00 25.78 C -ATOM 2238 CG TYR A 258 22.706 94.704 11.325 1.00 32.93 C -ATOM 2239 CD1 TYR A 258 22.237 94.408 10.059 1.00 35.79 C -ATOM 2240 CD2 TYR A 258 21.865 94.627 12.420 1.00 37.93 C -ATOM 2241 CE1 TYR A 258 20.905 94.078 9.883 1.00 39.86 C -ATOM 2242 CE2 TYR A 258 20.535 94.288 12.247 1.00 38.80 C -ATOM 2243 CZ TYR A 258 20.063 94.025 10.980 1.00 39.60 C -ATOM 2244 OH TYR A 258 18.734 93.684 10.814 1.00 44.51 O -ATOM 2245 H TYR A 258 26.425 96.267 11.400 1.00 0.00 H -ATOM 2246 HH TYR A 258 18.356 93.426 11.662 1.00 0.00 H -ATOM 2247 N GLY A 259 24.703 98.440 12.394 1.00 25.76 N -ATOM 2248 CA GLY A 259 24.219 99.516 13.236 1.00 15.30 C -ATOM 2249 C GLY A 259 23.777 98.924 14.552 1.00 14.05 C -ATOM 2250 O GLY A 259 23.441 97.743 14.662 1.00 20.20 O -ATOM 2251 H GLY A 259 25.657 98.245 12.414 1.00 0.00 H -ATOM 2252 N GLY A 260 23.686 99.720 15.584 1.00 12.54 N -ATOM 2253 CA GLY A 260 23.350 99.190 16.880 1.00 9.23 C -ATOM 2254 C GLY A 260 24.214 99.858 17.925 1.00 12.25 C -ATOM 2255 O GLY A 260 24.785 100.924 17.660 1.00 13.43 O -ATOM 2256 H GLY A 260 23.857 100.680 15.474 1.00 0.00 H -ATOM 2257 N ILE A 261 24.302 99.293 19.123 1.00 12.56 N -ATOM 2258 CA ILE A 261 25.126 99.853 20.182 1.00 14.00 C -ATOM 2259 C ILE A 261 25.780 98.645 20.850 1.00 15.95 C -ATOM 2260 O ILE A 261 25.146 97.586 21.005 1.00 20.91 O -ATOM 2261 CB ILE A 261 24.201 100.719 21.155 1.00 13.25 C -ATOM 2262 CG1 ILE A 261 25.061 101.275 22.287 1.00 14.36 C -ATOM 2263 CG2 ILE A 261 23.030 99.911 21.740 1.00 13.92 C -ATOM 2264 CD1 ILE A 261 24.388 102.361 23.151 1.00 19.15 C -ATOM 2265 H ILE A 261 23.812 98.460 19.299 1.00 0.00 H -ATOM 2266 N PHE A 262 27.071 98.750 21.149 1.00 15.89 N -ATOM 2267 CA PHE A 262 27.820 97.733 21.864 1.00 16.77 C -ATOM 2268 C PHE A 262 28.266 98.419 23.154 1.00 15.27 C -ATOM 2269 O PHE A 262 28.765 99.549 23.115 1.00 18.95 O -ATOM 2270 CB PHE A 262 29.044 97.269 21.037 1.00 13.05 C -ATOM 2271 CG PHE A 262 30.036 96.415 21.842 1.00 18.42 C -ATOM 2272 CD1 PHE A 262 29.721 95.106 22.153 1.00 9.41 C -ATOM 2273 CD2 PHE A 262 31.220 96.969 22.319 1.00 11.63 C -ATOM 2274 CE1 PHE A 262 30.555 94.366 22.956 1.00 8.72 C -ATOM 2275 CE2 PHE A 262 32.044 96.217 23.126 1.00 16.39 C -ATOM 2276 CZ PHE A 262 31.716 94.916 23.447 1.00 17.28 C -ATOM 2277 H PHE A 262 27.544 99.575 20.918 1.00 0.00 H -ATOM 2278 N MET A 263 28.119 97.756 24.299 1.00 17.17 N -ATOM 2279 CA MET A 263 28.450 98.313 25.585 1.00 15.13 C -ATOM 2280 C MET A 263 29.300 97.419 26.462 1.00 18.21 C -ATOM 2281 O MET A 263 28.986 96.248 26.664 1.00 20.02 O -ATOM 2282 CB MET A 263 27.187 98.607 26.364 1.00 21.67 C -ATOM 2283 CG MET A 263 26.270 99.624 25.719 1.00 21.47 C -ATOM 2284 SD MET A 263 24.667 99.569 26.527 1.00 29.44 S -ATOM 2285 CE MET A 263 23.848 98.371 25.507 1.00 17.93 C -ATOM 2286 H MET A 263 27.750 96.847 24.287 1.00 0.00 H -ATOM 2287 N TYR A 264 30.379 97.936 27.030 1.00 19.73 N -ATOM 2288 CA TYR A 264 31.105 97.232 28.078 1.00 26.51 C -ATOM 2289 C TYR A 264 31.527 98.335 29.042 1.00 31.25 C -ATOM 2290 O TYR A 264 32.664 98.836 29.036 1.00 32.37 O -ATOM 2291 CB TYR A 264 32.380 96.474 27.602 1.00 22.98 C -ATOM 2292 CG TYR A 264 32.742 95.337 28.566 1.00 23.67 C -ATOM 2293 CD1 TYR A 264 32.984 95.600 29.891 1.00 24.13 C -ATOM 2294 CD2 TYR A 264 32.778 94.025 28.138 1.00 25.55 C -ATOM 2295 CE1 TYR A 264 33.225 94.580 30.780 1.00 24.89 C -ATOM 2296 CE2 TYR A 264 33.031 92.994 29.023 1.00 24.23 C -ATOM 2297 CZ TYR A 264 33.257 93.279 30.355 1.00 28.21 C -ATOM 2298 OH TYR A 264 33.563 92.313 31.307 1.00 31.84 O -ATOM 2299 H TYR A 264 30.654 98.844 26.790 1.00 0.00 H -ATOM 2300 HH TYR A 264 33.696 92.721 32.160 1.00 0.00 H -ATOM 2301 N PRO A 265 30.591 98.756 29.891 1.00 37.22 N -ATOM 2302 CA PRO A 265 30.815 99.784 30.881 1.00 38.08 C -ATOM 2303 C PRO A 265 31.417 99.117 32.111 1.00 41.33 C -ATOM 2304 O PRO A 265 31.696 97.907 32.129 1.00 38.51 O -ATOM 2305 CB PRO A 265 29.424 100.338 31.035 1.00 39.17 C -ATOM 2306 CG PRO A 265 28.571 99.087 31.069 1.00 36.41 C -ATOM 2307 CD PRO A 265 29.253 98.177 30.053 1.00 37.11 C -ATOM 2308 N ALA A 266 31.586 99.896 33.173 1.00 45.59 N -ATOM 2309 CA ALA A 266 32.086 99.349 34.420 1.00 50.61 C -ATOM 2310 C ALA A 266 31.076 98.401 35.072 1.00 54.12 C -ATOM 2311 O ALA A 266 29.966 98.781 35.458 1.00 52.11 O -ATOM 2312 CB ALA A 266 32.390 100.469 35.392 1.00 51.77 C -ATOM 2313 H ALA A 266 31.294 100.830 33.139 1.00 0.00 H -ATOM 2314 N ASN A 267 31.458 97.132 35.198 1.00 60.25 N -ATOM 2315 CA ASN A 267 30.581 96.139 35.795 1.00 61.92 C -ATOM 2316 C ASN A 267 31.004 95.917 37.237 1.00 65.05 C -ATOM 2317 O ASN A 267 30.969 94.794 37.741 1.00 64.79 O -ATOM 2318 CB ASN A 267 30.632 94.805 34.989 1.00 62.02 C -ATOM 2319 CG ASN A 267 31.900 93.941 34.996 1.00 65.56 C -ATOM 2320 OD1 ASN A 267 32.748 94.005 35.880 1.00 63.84 O -ATOM 2321 ND2 ASN A 267 32.152 93.102 34.000 1.00 65.88 N -ATOM 2322 H ASN A 267 32.367 96.891 34.930 1.00 0.00 H -ATOM 2323 HD21 ASN A 267 32.914 92.502 34.127 1.00 0.00 H -ATOM 2324 HD22 ASN A 267 31.554 93.076 33.221 1.00 0.00 H -ATOM 2325 N LYS A 268 31.340 97.011 37.938 1.00 69.44 N -ATOM 2326 CA LYS A 268 31.828 97.038 39.316 1.00 74.74 C -ATOM 2327 C LYS A 268 32.959 96.068 39.626 1.00 74.43 C -ATOM 2328 O LYS A 268 33.979 96.568 40.087 1.00 75.48 O -ATOM 2329 CB LYS A 268 30.679 96.800 40.311 1.00 81.07 C -ATOM 2330 CG LYS A 268 29.710 97.987 40.413 1.00 85.15 C -ATOM 2331 CD LYS A 268 28.710 97.752 41.549 1.00 91.89 C -ATOM 2332 CE LYS A 268 27.669 98.865 41.686 1.00 92.80 C -ATOM 2333 NZ LYS A 268 26.717 98.861 40.588 1.00 98.72 N -ATOM 2334 H LYS A 268 31.151 97.872 37.512 1.00 0.00 H -ATOM 2335 HZ1 LYS A 268 26.224 97.944 40.561 1.00 0.00 H -ATOM 2336 HZ2 LYS A 268 26.020 99.621 40.724 1.00 0.00 H -ATOM 2337 HZ3 LYS A 268 27.215 99.005 39.686 1.00 0.00 H -ATOM 2338 N LYS A 269 32.872 94.743 39.436 1.00 74.31 N -ATOM 2339 CA LYS A 269 34.007 93.815 39.472 1.00 74.66 C -ATOM 2340 C LYS A 269 35.139 94.425 38.630 1.00 72.61 C -ATOM 2341 O LYS A 269 36.326 94.371 38.963 1.00 73.02 O -ATOM 2342 CB LYS A 269 33.585 92.475 38.866 1.00 79.50 C -ATOM 2343 CG LYS A 269 34.707 91.467 38.577 1.00 84.40 C -ATOM 2344 CD LYS A 269 34.276 90.373 37.594 1.00 91.82 C -ATOM 2345 CE LYS A 269 33.260 89.418 38.217 1.00 97.93 C -ATOM 2346 NZ LYS A 269 32.819 88.415 37.266 1.00101.85 N -ATOM 2347 H LYS A 269 31.993 94.363 39.242 1.00 0.00 H -ATOM 2348 HZ1 LYS A 269 33.635 87.870 36.925 1.00 0.00 H -ATOM 2349 HZ2 LYS A 269 32.150 87.775 37.741 1.00 0.00 H -ATOM 2350 HZ3 LYS A 269 32.347 88.883 36.468 1.00 0.00 H -ATOM 2351 N SER A 270 34.754 95.028 37.511 1.00 66.97 N -ATOM 2352 CA SER A 270 35.671 95.801 36.722 1.00 61.35 C -ATOM 2353 C SER A 270 35.119 97.227 36.852 1.00 58.95 C -ATOM 2354 O SER A 270 34.252 97.664 36.081 1.00 54.29 O -ATOM 2355 CB SER A 270 35.640 95.275 35.290 1.00 64.02 C -ATOM 2356 OG SER A 270 35.835 93.862 35.229 1.00 66.79 O -ATOM 2357 H SER A 270 33.847 94.872 37.181 1.00 0.00 H -ATOM 2358 HG SER A 270 36.010 93.582 34.333 1.00 0.00 H -ATOM 2359 N PRO A 271 35.567 98.026 37.831 1.00 56.41 N -ATOM 2360 CA PRO A 271 35.119 99.399 38.051 1.00 53.33 C -ATOM 2361 C PRO A 271 35.686 100.382 37.033 1.00 54.59 C -ATOM 2362 O PRO A 271 35.240 101.523 36.935 1.00 52.27 O -ATOM 2363 CB PRO A 271 35.548 99.677 39.459 1.00 53.97 C -ATOM 2364 CG PRO A 271 36.869 98.944 39.562 1.00 53.31 C -ATOM 2365 CD PRO A 271 36.583 97.650 38.816 1.00 54.60 C -ATOM 2366 N LYS A 272 36.708 99.959 36.280 1.00 56.63 N -ATOM 2367 CA LYS A 272 37.281 100.773 35.219 1.00 57.30 C -ATOM 2368 C LYS A 272 36.916 100.154 33.883 1.00 50.99 C -ATOM 2369 O LYS A 272 37.414 100.573 32.844 1.00 50.80 O -ATOM 2370 CB LYS A 272 38.805 100.818 35.270 1.00 65.57 C -ATOM 2371 CG LYS A 272 39.495 101.133 36.583 1.00 73.04 C -ATOM 2372 CD LYS A 272 39.936 99.823 37.223 1.00 79.16 C -ATOM 2373 CE LYS A 272 41.174 100.076 38.072 1.00 82.61 C -ATOM 2374 NZ LYS A 272 42.300 100.460 37.231 1.00 86.96 N -ATOM 2375 H LYS A 272 37.115 99.088 36.439 1.00 0.00 H -ATOM 2376 HZ1 LYS A 272 42.487 99.709 36.535 1.00 0.00 H -ATOM 2377 HZ2 LYS A 272 42.084 101.346 36.728 1.00 0.00 H -ATOM 2378 HZ3 LYS A 272 43.147 100.599 37.820 1.00 0.00 H -ATOM 2379 N GLY A 273 36.023 99.173 33.863 1.00 46.67 N -ATOM 2380 CA GLY A 273 35.776 98.441 32.645 1.00 41.88 C -ATOM 2381 C GLY A 273 36.834 97.353 32.530 1.00 36.23 C -ATOM 2382 O GLY A 273 37.746 97.256 33.362 1.00 33.81 O -ATOM 2383 H GLY A 273 35.526 98.931 34.664 1.00 0.00 H -ATOM 2384 N LYS A 274 36.649 96.480 31.554 1.00 35.04 N -ATOM 2385 CA LYS A 274 37.537 95.343 31.321 1.00 33.83 C -ATOM 2386 C LYS A 274 38.561 95.632 30.241 1.00 33.31 C -ATOM 2387 O LYS A 274 39.741 95.300 30.336 1.00 34.12 O -ATOM 2388 CB LYS A 274 36.728 94.106 30.898 1.00 31.93 C -ATOM 2389 CG LYS A 274 37.530 92.822 30.788 1.00 23.87 C -ATOM 2390 CD LYS A 274 36.684 91.790 30.105 1.00 23.16 C -ATOM 2391 CE LYS A 274 37.410 90.467 30.236 1.00 32.43 C -ATOM 2392 NZ LYS A 274 36.659 89.366 29.652 1.00 33.90 N -ATOM 2393 H LYS A 274 35.914 96.726 30.951 1.00 0.00 H -ATOM 2394 HZ1 LYS A 274 35.737 89.280 30.122 1.00 0.00 H -ATOM 2395 HZ2 LYS A 274 36.522 89.540 28.639 1.00 0.00 H -ATOM 2396 HZ3 LYS A 274 37.204 88.490 29.783 1.00 0.00 H -ATOM 2397 N LEU A 275 38.070 96.287 29.207 1.00 27.96 N -ATOM 2398 CA LEU A 275 38.826 96.437 28.001 1.00 25.37 C -ATOM 2399 C LEU A 275 39.870 97.527 28.145 1.00 24.10 C -ATOM 2400 O LEU A 275 39.640 98.597 28.701 1.00 26.12 O -ATOM 2401 CB LEU A 275 37.813 96.699 26.876 1.00 18.81 C -ATOM 2402 CG LEU A 275 36.697 95.677 26.671 1.00 16.77 C -ATOM 2403 CD1 LEU A 275 35.836 96.126 25.513 1.00 12.67 C -ATOM 2404 CD2 LEU A 275 37.268 94.305 26.368 1.00 14.94 C -ATOM 2405 H LEU A 275 37.309 96.876 29.340 1.00 0.00 H -ATOM 2406 N ARG A 276 41.061 97.145 27.716 1.00 22.05 N -ATOM 2407 CA ARG A 276 42.220 97.996 27.746 1.00 21.05 C -ATOM 2408 C ARG A 276 42.107 99.072 26.690 1.00 18.67 C -ATOM 2409 O ARG A 276 41.720 98.869 25.532 1.00 19.04 O -ATOM 2410 CB ARG A 276 43.460 97.138 27.542 1.00 19.49 C -ATOM 2411 CG ARG A 276 43.945 96.328 28.767 1.00 32.53 C -ATOM 2412 CD ARG A 276 43.064 95.189 29.314 1.00 40.22 C -ATOM 2413 NE ARG A 276 43.236 93.876 28.693 1.00 49.32 N -ATOM 2414 CZ ARG A 276 42.207 93.020 28.524 1.00 58.43 C -ATOM 2415 NH1 ARG A 276 40.937 93.333 28.780 1.00 57.87 N -ATOM 2416 NH2 ARG A 276 42.413 91.815 28.010 1.00 59.94 N -ATOM 2417 H ARG A 276 41.164 96.226 27.431 1.00 0.00 H -ATOM 2418 HE ARG A 276 44.124 93.601 28.380 1.00 0.00 H -ATOM 2419 HH11 ARG A 276 40.698 94.251 29.087 1.00 0.00 H -ATOM 2420 HH12 ARG A 276 40.218 92.656 28.627 1.00 0.00 H -ATOM 2421 HH21 ARG A 276 43.332 91.522 27.751 1.00 0.00 H -ATOM 2422 HH22 ARG A 276 41.632 91.203 27.889 1.00 0.00 H -ATOM 2423 N LEU A 277 42.489 100.254 27.122 1.00 19.34 N -ATOM 2424 CA LEU A 277 42.345 101.469 26.351 1.00 21.32 C -ATOM 2425 C LEU A 277 43.169 101.568 25.081 1.00 20.68 C -ATOM 2426 O LEU A 277 42.607 101.788 24.006 1.00 20.22 O -ATOM 2427 CB LEU A 277 42.665 102.663 27.254 1.00 17.28 C -ATOM 2428 CG LEU A 277 42.621 104.060 26.636 1.00 25.65 C -ATOM 2429 CD1 LEU A 277 41.208 104.392 26.196 1.00 20.94 C -ATOM 2430 CD2 LEU A 277 43.136 105.076 27.660 1.00 28.07 C -ATOM 2431 H LEU A 277 42.890 100.298 28.011 1.00 0.00 H -ATOM 2432 N LEU A 278 44.479 101.372 25.183 1.00 21.57 N -ATOM 2433 CA LEU A 278 45.352 101.623 24.050 1.00 17.55 C -ATOM 2434 C LEU A 278 45.240 100.626 22.931 1.00 19.23 C -ATOM 2435 O LEU A 278 45.414 100.988 21.771 1.00 18.38 O -ATOM 2436 CB LEU A 278 46.811 101.666 24.469 1.00 23.76 C -ATOM 2437 CG LEU A 278 47.369 102.872 25.219 1.00 24.29 C -ATOM 2438 CD1 LEU A 278 48.870 102.739 25.238 1.00 28.17 C -ATOM 2439 CD2 LEU A 278 47.050 104.184 24.521 1.00 25.47 C -ATOM 2440 H LEU A 278 44.821 101.080 26.058 1.00 0.00 H -ATOM 2441 N TYR A 279 44.941 99.368 23.227 1.00 15.09 N -ATOM 2442 CA TYR A 279 44.862 98.429 22.129 1.00 19.03 C -ATOM 2443 C TYR A 279 43.531 97.760 21.954 1.00 18.89 C -ATOM 2444 O TYR A 279 43.417 96.930 21.063 1.00 23.18 O -ATOM 2445 CB TYR A 279 45.951 97.351 22.253 1.00 18.88 C -ATOM 2446 CG TYR A 279 46.237 96.867 23.660 1.00 15.36 C -ATOM 2447 CD1 TYR A 279 45.429 95.937 24.267 1.00 11.22 C -ATOM 2448 CD2 TYR A 279 47.319 97.405 24.313 1.00 15.71 C -ATOM 2449 CE1 TYR A 279 45.713 95.539 25.562 1.00 12.38 C -ATOM 2450 CE2 TYR A 279 47.581 97.040 25.600 1.00 16.24 C -ATOM 2451 CZ TYR A 279 46.783 96.123 26.234 1.00 12.19 C -ATOM 2452 OH TYR A 279 47.079 95.863 27.546 1.00 20.92 O -ATOM 2453 H TYR A 279 44.754 99.103 24.149 1.00 0.00 H -ATOM 2454 HH TYR A 279 47.506 96.648 27.859 1.00 0.00 H -ATOM 2455 N GLU A 280 42.503 98.057 22.753 1.00 21.60 N -ATOM 2456 CA GLU A 280 41.183 97.504 22.484 1.00 17.37 C -ATOM 2457 C GLU A 280 40.243 98.678 22.286 1.00 15.13 C -ATOM 2458 O GLU A 280 39.771 98.900 21.173 1.00 13.99 O -ATOM 2459 CB GLU A 280 40.699 96.615 23.653 1.00 18.65 C -ATOM 2460 CG GLU A 280 41.592 95.386 23.869 1.00 22.50 C -ATOM 2461 CD GLU A 280 41.079 94.407 24.912 1.00 21.36 C -ATOM 2462 OE1 GLU A 280 41.071 94.731 26.084 1.00 27.57 O -ATOM 2463 OE2 GLU A 280 40.683 93.306 24.572 1.00 27.32 O -ATOM 2464 H GLU A 280 42.608 98.666 23.510 1.00 0.00 H -ATOM 2465 N CYS A 281 40.023 99.533 23.287 1.00 14.62 N -ATOM 2466 CA CYS A 281 39.075 100.628 23.132 1.00 14.72 C -ATOM 2467 C CYS A 281 39.422 101.664 22.075 1.00 15.28 C -ATOM 2468 O CYS A 281 38.613 101.919 21.172 1.00 18.15 O -ATOM 2469 CB CYS A 281 38.875 101.353 24.463 1.00 12.81 C -ATOM 2470 SG CYS A 281 38.251 100.276 25.781 1.00 19.29 S -ATOM 2471 H CYS A 281 40.447 99.375 24.156 1.00 0.00 H -ATOM 2472 N ASN A 282 40.616 102.269 22.109 1.00 15.03 N -ATOM 2473 CA ASN A 282 41.003 103.304 21.157 1.00 10.20 C -ATOM 2474 C ASN A 282 40.985 102.907 19.693 1.00 11.14 C -ATOM 2475 O ASN A 282 40.407 103.703 18.944 1.00 18.73 O -ATOM 2476 CB ASN A 282 42.386 103.841 21.478 1.00 15.39 C -ATOM 2477 CG ASN A 282 42.415 104.997 22.459 1.00 15.41 C -ATOM 2478 OD1 ASN A 282 43.481 105.466 22.818 1.00 20.03 O -ATOM 2479 ND2 ASN A 282 41.352 105.580 22.971 1.00 14.26 N -ATOM 2480 H ASN A 282 41.268 101.963 22.760 1.00 0.00 H -ATOM 2481 HD21 ASN A 282 41.565 106.336 23.565 1.00 0.00 H -ATOM 2482 HD22 ASN A 282 40.451 105.286 22.761 1.00 0.00 H -ATOM 2483 N PRO A 283 41.489 101.761 19.169 1.00 11.55 N -ATOM 2484 CA PRO A 283 41.362 101.385 17.756 1.00 9.64 C -ATOM 2485 C PRO A 283 39.911 101.281 17.323 1.00 11.90 C -ATOM 2486 O PRO A 283 39.520 101.869 16.304 1.00 12.60 O -ATOM 2487 CB PRO A 283 42.083 100.089 17.652 1.00 10.45 C -ATOM 2488 CG PRO A 283 43.145 100.240 18.703 1.00 11.90 C -ATOM 2489 CD PRO A 283 42.333 100.782 19.853 1.00 7.89 C -ATOM 2490 N MET A 284 39.101 100.576 18.126 1.00 12.24 N -ATOM 2491 CA MET A 284 37.681 100.409 17.837 1.00 13.58 C -ATOM 2492 C MET A 284 36.963 101.756 17.799 1.00 15.15 C -ATOM 2493 O MET A 284 36.140 102.019 16.915 1.00 16.93 O -ATOM 2494 CB MET A 284 37.046 99.510 18.894 1.00 14.85 C -ATOM 2495 CG MET A 284 37.564 98.096 18.807 1.00 15.97 C -ATOM 2496 SD MET A 284 37.491 97.485 17.105 1.00 21.93 S -ATOM 2497 CE MET A 284 37.832 95.787 17.434 1.00 19.82 C -ATOM 2498 H MET A 284 39.457 100.165 18.944 1.00 0.00 H -ATOM 2499 N ALA A 285 37.318 102.660 18.715 1.00 12.42 N -ATOM 2500 CA ALA A 285 36.741 103.992 18.773 1.00 10.55 C -ATOM 2501 C ALA A 285 37.128 104.871 17.589 1.00 12.45 C -ATOM 2502 O ALA A 285 36.273 105.593 17.056 1.00 15.72 O -ATOM 2503 CB ALA A 285 37.191 104.642 20.033 1.00 9.35 C -ATOM 2504 H ALA A 285 37.964 102.401 19.403 1.00 0.00 H -ATOM 2505 N TYR A 286 38.390 104.798 17.130 1.00 9.25 N -ATOM 2506 CA TYR A 286 38.847 105.522 15.953 1.00 4.24 C -ATOM 2507 C TYR A 286 38.076 104.973 14.758 1.00 7.11 C -ATOM 2508 O TYR A 286 37.607 105.755 13.932 1.00 7.31 O -ATOM 2509 CB TYR A 286 40.360 105.293 15.791 1.00 12.59 C -ATOM 2510 CG TYR A 286 41.066 106.099 14.703 1.00 6.11 C -ATOM 2511 CD1 TYR A 286 41.551 107.353 14.994 1.00 12.60 C -ATOM 2512 CD2 TYR A 286 41.185 105.599 13.421 1.00 12.51 C -ATOM 2513 CE1 TYR A 286 42.104 108.124 13.992 1.00 13.69 C -ATOM 2514 CE2 TYR A 286 41.722 106.366 12.412 1.00 8.98 C -ATOM 2515 CZ TYR A 286 42.159 107.634 12.703 1.00 12.13 C -ATOM 2516 OH TYR A 286 42.634 108.439 11.688 1.00 22.11 O -ATOM 2517 H TYR A 286 39.034 104.240 17.617 1.00 0.00 H -ATOM 2518 HH TYR A 286 43.007 109.228 12.098 1.00 0.00 H -ATOM 2519 N VAL A 287 37.895 103.652 14.620 1.00 9.18 N -ATOM 2520 CA VAL A 287 37.156 103.100 13.490 1.00 9.21 C -ATOM 2521 C VAL A 287 35.748 103.661 13.468 1.00 11.56 C -ATOM 2522 O VAL A 287 35.329 104.204 12.449 1.00 15.62 O -ATOM 2523 CB VAL A 287 37.101 101.563 13.584 1.00 13.65 C -ATOM 2524 CG1 VAL A 287 36.267 100.997 12.446 1.00 10.29 C -ATOM 2525 CG2 VAL A 287 38.502 100.982 13.442 1.00 16.40 C -ATOM 2526 H VAL A 287 38.287 103.050 15.289 1.00 0.00 H -ATOM 2527 N MET A 288 35.040 103.583 14.604 1.00 19.55 N -ATOM 2528 CA MET A 288 33.675 104.086 14.771 1.00 22.05 C -ATOM 2529 C MET A 288 33.552 105.546 14.392 1.00 24.71 C -ATOM 2530 O MET A 288 32.721 105.887 13.547 1.00 27.10 O -ATOM 2531 CB MET A 288 33.173 103.991 16.214 1.00 22.12 C -ATOM 2532 CG MET A 288 32.604 102.667 16.649 1.00 18.01 C -ATOM 2533 SD MET A 288 31.216 102.328 15.557 1.00 28.86 S -ATOM 2534 CE MET A 288 31.541 100.611 15.309 1.00 23.65 C -ATOM 2535 H MET A 288 35.476 103.165 15.376 1.00 0.00 H -ATOM 2536 N GLU A 289 34.394 106.417 14.949 1.00 24.63 N -ATOM 2537 CA GLU A 289 34.301 107.835 14.657 1.00 25.31 C -ATOM 2538 C GLU A 289 34.542 108.059 13.197 1.00 24.22 C -ATOM 2539 O GLU A 289 33.743 108.750 12.576 1.00 30.74 O -ATOM 2540 CB GLU A 289 35.306 108.627 15.465 1.00 24.83 C -ATOM 2541 CG GLU A 289 34.768 108.717 16.898 1.00 27.13 C -ATOM 2542 CD GLU A 289 35.166 109.956 17.685 1.00 33.90 C -ATOM 2543 OE1 GLU A 289 35.613 110.931 17.082 1.00 36.46 O -ATOM 2544 OE2 GLU A 289 35.000 109.961 18.906 1.00 32.71 O -ATOM 2545 H GLU A 289 35.098 106.096 15.550 1.00 0.00 H -ATOM 2546 N LYS A 290 35.512 107.381 12.588 1.00 23.32 N -ATOM 2547 CA LYS A 290 35.724 107.539 11.163 1.00 21.95 C -ATOM 2548 C LYS A 290 34.569 107.049 10.304 1.00 19.73 C -ATOM 2549 O LYS A 290 34.423 107.454 9.147 1.00 21.84 O -ATOM 2550 CB LYS A 290 36.988 106.816 10.767 1.00 19.76 C -ATOM 2551 CG LYS A 290 38.195 107.620 11.144 1.00 26.65 C -ATOM 2552 CD LYS A 290 38.308 108.824 10.215 1.00 37.61 C -ATOM 2553 CE LYS A 290 39.380 109.775 10.738 1.00 40.86 C -ATOM 2554 NZ LYS A 290 39.427 110.966 9.911 1.00 53.19 N -ATOM 2555 H LYS A 290 36.073 106.761 13.102 1.00 0.00 H -ATOM 2556 HZ1 LYS A 290 38.497 111.429 9.933 1.00 0.00 H -ATOM 2557 HZ2 LYS A 290 40.146 111.623 10.271 1.00 0.00 H -ATOM 2558 HZ3 LYS A 290 39.658 110.702 8.934 1.00 0.00 H -ATOM 2559 N ALA A 291 33.748 106.164 10.852 1.00 18.08 N -ATOM 2560 CA ALA A 291 32.581 105.690 10.146 1.00 20.34 C -ATOM 2561 C ALA A 291 31.320 106.466 10.542 1.00 21.69 C -ATOM 2562 O ALA A 291 30.224 106.153 10.063 1.00 22.57 O -ATOM 2563 CB ALA A 291 32.406 104.234 10.466 1.00 13.83 C -ATOM 2564 H ALA A 291 33.955 105.784 11.731 1.00 0.00 H -ATOM 2565 N GLY A 292 31.391 107.463 11.430 1.00 19.64 N -ATOM 2566 CA GLY A 292 30.225 108.250 11.805 1.00 18.48 C -ATOM 2567 C GLY A 292 29.533 107.822 13.091 1.00 16.25 C -ATOM 2568 O GLY A 292 28.424 108.259 13.393 1.00 22.28 O -ATOM 2569 H GLY A 292 32.255 107.674 11.849 1.00 0.00 H -ATOM 2570 N GLY A 293 30.118 106.922 13.851 1.00 12.75 N -ATOM 2571 CA GLY A 293 29.536 106.488 15.105 1.00 11.50 C -ATOM 2572 C GLY A 293 30.185 107.265 16.221 1.00 14.14 C -ATOM 2573 O GLY A 293 30.971 108.178 15.972 1.00 18.99 O -ATOM 2574 H GLY A 293 30.991 106.589 13.587 1.00 0.00 H -ATOM 2575 N LEU A 294 29.902 106.911 17.459 1.00 14.28 N -ATOM 2576 CA LEU A 294 30.446 107.615 18.600 1.00 16.37 C -ATOM 2577 C LEU A 294 31.007 106.578 19.545 1.00 18.08 C -ATOM 2578 O LEU A 294 30.560 105.422 19.525 1.00 20.98 O -ATOM 2579 CB LEU A 294 29.344 108.385 19.306 1.00 16.57 C -ATOM 2580 CG LEU A 294 28.639 109.436 18.464 1.00 18.28 C -ATOM 2581 CD1 LEU A 294 27.381 109.891 19.157 1.00 16.69 C -ATOM 2582 CD2 LEU A 294 29.597 110.586 18.206 1.00 12.99 C -ATOM 2583 H LEU A 294 29.326 106.133 17.617 1.00 0.00 H -ATOM 2584 N ALA A 295 31.979 106.935 20.365 1.00 15.01 N -ATOM 2585 CA ALA A 295 32.483 106.022 21.351 1.00 14.89 C -ATOM 2586 C ALA A 295 32.689 106.803 22.631 1.00 18.19 C -ATOM 2587 O ALA A 295 33.416 107.804 22.624 1.00 22.30 O -ATOM 2588 CB ALA A 295 33.783 105.461 20.857 1.00 18.55 C -ATOM 2589 H ALA A 295 32.384 107.823 20.299 1.00 0.00 H -ATOM 2590 N THR A 296 32.090 106.397 23.746 1.00 19.59 N -ATOM 2591 CA THR A 296 32.150 107.126 25.003 1.00 23.57 C -ATOM 2592 C THR A 296 32.290 106.136 26.141 1.00 26.93 C -ATOM 2593 O THR A 296 31.984 104.954 25.998 1.00 29.55 O -ATOM 2594 CB THR A 296 30.849 107.982 25.188 1.00 26.88 C -ATOM 2595 OG1 THR A 296 30.980 108.740 26.400 1.00 18.25 O -ATOM 2596 CG2 THR A 296 29.579 107.098 25.232 1.00 20.63 C -ATOM 2597 H THR A 296 31.592 105.555 23.738 1.00 0.00 H -ATOM 2598 HG1 THR A 296 30.250 109.371 26.437 1.00 0.00 H -ATOM 2599 N THR A 297 32.787 106.663 27.253 1.00 32.15 N -ATOM 2600 CA THR A 297 32.888 105.951 28.511 1.00 35.90 C -ATOM 2601 C THR A 297 31.566 106.105 29.244 1.00 38.21 C -ATOM 2602 O THR A 297 31.337 105.488 30.287 1.00 39.51 O -ATOM 2603 CB THR A 297 33.994 106.534 29.430 1.00 36.19 C -ATOM 2604 OG1 THR A 297 33.762 107.938 29.532 1.00 38.48 O -ATOM 2605 CG2 THR A 297 35.393 106.310 28.909 1.00 36.66 C -ATOM 2606 H THR A 297 33.113 107.585 27.223 1.00 0.00 H -ATOM 2607 HG1 THR A 297 34.637 108.314 29.708 1.00 0.00 H -ATOM 2608 N GLY A 298 30.717 107.001 28.739 1.00 38.04 N -ATOM 2609 CA GLY A 298 29.517 107.390 29.435 1.00 42.22 C -ATOM 2610 C GLY A 298 29.780 108.707 30.158 1.00 43.49 C -ATOM 2611 O GLY A 298 28.859 109.339 30.664 1.00 44.78 O -ATOM 2612 H GLY A 298 30.930 107.442 27.894 1.00 0.00 H -ATOM 2613 N LYS A 299 31.034 109.146 30.217 1.00 45.29 N -ATOM 2614 CA LYS A 299 31.390 110.393 30.855 1.00 49.49 C -ATOM 2615 C LYS A 299 32.223 111.250 29.914 1.00 49.51 C -ATOM 2616 O LYS A 299 32.142 112.474 29.977 1.00 52.98 O -ATOM 2617 CB LYS A 299 32.178 110.120 32.144 1.00 57.08 C -ATOM 2618 CG LYS A 299 31.392 110.178 33.470 1.00 67.34 C -ATOM 2619 CD LYS A 299 30.333 109.087 33.677 1.00 73.45 C -ATOM 2620 CE LYS A 299 29.556 109.242 34.996 1.00 77.11 C -ATOM 2621 NZ LYS A 299 28.649 110.384 35.004 1.00 78.89 N -ATOM 2622 H LYS A 299 31.757 108.610 29.837 1.00 0.00 H -ATOM 2623 HZ1 LYS A 299 29.188 111.259 34.847 1.00 0.00 H -ATOM 2624 HZ2 LYS A 299 27.936 110.276 34.255 1.00 0.00 H -ATOM 2625 HZ3 LYS A 299 28.173 110.439 35.928 1.00 0.00 H -ATOM 2626 N GLU A 300 33.044 110.684 29.024 1.00 48.01 N -ATOM 2627 CA GLU A 300 33.819 111.456 28.061 1.00 42.51 C -ATOM 2628 C GLU A 300 34.054 110.558 26.862 1.00 38.30 C -ATOM 2629 O GLU A 300 33.838 109.345 26.949 1.00 28.24 O -ATOM 2630 CB GLU A 300 35.183 111.886 28.622 1.00 45.98 C -ATOM 2631 CG GLU A 300 36.127 110.735 28.938 1.00 56.08 C -ATOM 2632 CD GLU A 300 36.432 110.549 30.413 1.00 62.13 C -ATOM 2633 OE1 GLU A 300 37.329 111.231 30.910 1.00 67.46 O -ATOM 2634 OE2 GLU A 300 35.784 109.719 31.054 1.00 68.53 O -ATOM 2635 H GLU A 300 33.109 109.712 28.943 1.00 0.00 H -ATOM 2636 N ALA A 301 34.479 111.157 25.748 1.00 33.69 N -ATOM 2637 CA ALA A 301 34.793 110.425 24.532 1.00 30.71 C -ATOM 2638 C ALA A 301 36.080 109.641 24.755 1.00 30.16 C -ATOM 2639 O ALA A 301 37.068 110.268 25.158 1.00 31.25 O -ATOM 2640 CB ALA A 301 35.015 111.379 23.362 1.00 23.55 C -ATOM 2641 H ALA A 301 34.622 112.121 25.777 1.00 0.00 H -ATOM 2642 N VAL A 302 36.146 108.323 24.489 1.00 24.88 N -ATOM 2643 CA VAL A 302 37.364 107.576 24.799 1.00 27.35 C -ATOM 2644 C VAL A 302 38.581 108.051 24.006 1.00 24.09 C -ATOM 2645 O VAL A 302 39.704 107.979 24.522 1.00 21.39 O -ATOM 2646 CB VAL A 302 37.221 106.032 24.561 1.00 27.09 C -ATOM 2647 CG1 VAL A 302 36.163 105.464 25.458 1.00 28.05 C -ATOM 2648 CG2 VAL A 302 36.784 105.728 23.170 1.00 28.67 C -ATOM 2649 H VAL A 302 35.383 107.888 24.054 1.00 0.00 H -ATOM 2650 N LEU A 303 38.406 108.585 22.789 1.00 18.21 N -ATOM 2651 CA LEU A 303 39.545 109.045 22.025 1.00 17.08 C -ATOM 2652 C LEU A 303 40.260 110.246 22.613 1.00 21.04 C -ATOM 2653 O LEU A 303 41.398 110.533 22.227 1.00 24.36 O -ATOM 2654 CB LEU A 303 39.132 109.399 20.616 1.00 14.85 C -ATOM 2655 CG LEU A 303 38.763 108.285 19.661 1.00 10.72 C -ATOM 2656 CD1 LEU A 303 38.680 108.881 18.275 1.00 3.14 C -ATOM 2657 CD2 LEU A 303 39.823 107.220 19.595 1.00 2.00 C -ATOM 2658 H LEU A 303 37.507 108.667 22.398 1.00 0.00 H -ATOM 2659 N ASP A 304 39.632 110.954 23.558 1.00 23.14 N -ATOM 2660 CA ASP A 304 40.250 112.104 24.186 1.00 23.96 C -ATOM 2661 C ASP A 304 40.783 111.819 25.579 1.00 22.75 C -ATOM 2662 O ASP A 304 41.255 112.734 26.258 1.00 27.49 O -ATOM 2663 CB ASP A 304 39.236 113.249 24.220 1.00 23.36 C -ATOM 2664 CG ASP A 304 39.000 113.881 22.843 1.00 30.54 C -ATOM 2665 OD1 ASP A 304 39.937 113.952 22.051 1.00 31.15 O -ATOM 2666 OD2 ASP A 304 37.884 114.321 22.555 1.00 27.84 O -ATOM 2667 H ASP A 304 38.771 110.659 23.914 1.00 0.00 H -ATOM 2668 N ILE A 305 40.772 110.561 26.024 1.00 20.25 N -ATOM 2669 CA ILE A 305 41.323 110.196 27.319 1.00 16.93 C -ATOM 2670 C ILE A 305 42.831 110.203 27.128 1.00 22.91 C -ATOM 2671 O ILE A 305 43.356 109.668 26.149 1.00 23.55 O -ATOM 2672 CB ILE A 305 40.857 108.765 27.770 1.00 19.07 C -ATOM 2673 CG1 ILE A 305 39.362 108.795 28.042 1.00 18.19 C -ATOM 2674 CG2 ILE A 305 41.614 108.296 29.024 1.00 10.40 C -ATOM 2675 CD1 ILE A 305 38.771 107.471 28.571 1.00 22.36 C -ATOM 2676 H ILE A 305 40.455 109.855 25.429 1.00 0.00 H -ATOM 2677 N VAL A 306 43.544 110.828 28.053 1.00 24.31 N -ATOM 2678 CA VAL A 306 44.998 110.859 28.029 1.00 23.96 C -ATOM 2679 C VAL A 306 45.452 109.684 28.894 1.00 24.73 C -ATOM 2680 O VAL A 306 45.089 109.599 30.074 1.00 27.85 O -ATOM 2681 CB VAL A 306 45.529 112.229 28.589 1.00 21.42 C -ATOM 2682 CG1 VAL A 306 47.047 112.356 28.419 1.00 14.51 C -ATOM 2683 CG2 VAL A 306 44.896 113.364 27.815 1.00 19.94 C -ATOM 2684 H VAL A 306 43.044 111.321 28.733 1.00 0.00 H -ATOM 2685 N PRO A 307 46.161 108.706 28.336 1.00 25.02 N -ATOM 2686 CA PRO A 307 46.580 107.509 29.050 1.00 23.93 C -ATOM 2687 C PRO A 307 47.703 107.803 30.030 1.00 27.68 C -ATOM 2688 O PRO A 307 48.549 108.656 29.733 1.00 26.75 O -ATOM 2689 CB PRO A 307 47.006 106.544 27.969 1.00 24.16 C -ATOM 2690 CG PRO A 307 46.485 107.165 26.695 1.00 25.83 C -ATOM 2691 CD PRO A 307 46.569 108.653 26.943 1.00 18.55 C -ATOM 2692 N THR A 308 47.748 107.156 31.197 1.00 28.48 N -ATOM 2693 CA THR A 308 48.902 107.299 32.064 1.00 31.46 C -ATOM 2694 C THR A 308 49.615 105.971 32.208 1.00 32.64 C -ATOM 2695 O THR A 308 50.747 105.930 32.688 1.00 37.80 O -ATOM 2696 CB THR A 308 48.502 107.829 33.460 1.00 26.80 C -ATOM 2697 OG1 THR A 308 47.445 107.054 34.005 1.00 31.54 O -ATOM 2698 CG2 THR A 308 48.095 109.282 33.338 1.00 31.87 C -ATOM 2699 H THR A 308 47.008 106.601 31.516 1.00 0.00 H -ATOM 2700 HG1 THR A 308 47.243 107.400 34.879 1.00 0.00 H -ATOM 2701 N ASP A 309 49.011 104.867 31.775 1.00 37.75 N -ATOM 2702 CA ASP A 309 49.643 103.566 31.845 1.00 35.80 C -ATOM 2703 C ASP A 309 49.323 102.866 30.544 1.00 32.69 C -ATOM 2704 O ASP A 309 48.175 102.878 30.132 1.00 35.99 O -ATOM 2705 CB ASP A 309 49.092 102.752 33.021 1.00 42.76 C -ATOM 2706 CG ASP A 309 49.577 101.300 33.116 1.00 49.30 C -ATOM 2707 OD1 ASP A 309 50.779 101.060 33.240 1.00 58.97 O -ATOM 2708 OD2 ASP A 309 48.741 100.399 33.074 1.00 55.09 O -ATOM 2709 H ASP A 309 48.129 104.931 31.351 1.00 0.00 H -ATOM 2710 N ILE A 310 50.242 102.192 29.875 1.00 28.86 N -ATOM 2711 CA ILE A 310 50.009 101.490 28.634 1.00 26.62 C -ATOM 2712 C ILE A 310 49.031 100.343 28.808 1.00 21.78 C -ATOM 2713 O ILE A 310 48.555 99.790 27.827 1.00 21.72 O -ATOM 2714 CB ILE A 310 51.353 100.941 28.061 1.00 24.38 C -ATOM 2715 CG1 ILE A 310 52.060 99.990 28.999 1.00 25.47 C -ATOM 2716 CG2 ILE A 310 52.224 102.137 27.760 1.00 23.90 C -ATOM 2717 CD1 ILE A 310 53.123 99.143 28.295 1.00 34.53 C -ATOM 2718 H ILE A 310 51.145 102.141 30.216 1.00 0.00 H -ATOM 2719 N HIS A 311 48.725 99.877 30.014 1.00 24.64 N -ATOM 2720 CA HIS A 311 47.782 98.775 30.155 1.00 26.74 C -ATOM 2721 C HIS A 311 46.501 99.222 30.856 1.00 25.65 C -ATOM 2722 O HIS A 311 45.734 98.416 31.370 1.00 27.52 O -ATOM 2723 CB HIS A 311 48.468 97.624 30.908 1.00 29.57 C -ATOM 2724 CG HIS A 311 49.526 96.853 30.073 1.00 35.15 C -ATOM 2725 ND1 HIS A 311 49.339 96.188 28.949 1.00 29.70 N -ATOM 2726 CD2 HIS A 311 50.881 96.863 30.321 1.00 32.80 C -ATOM 2727 CE1 HIS A 311 50.483 95.846 28.478 1.00 28.05 C -ATOM 2728 NE2 HIS A 311 51.418 96.256 29.308 1.00 31.86 N -ATOM 2729 H HIS A 311 49.076 100.318 30.815 1.00 0.00 H -ATOM 2730 HD1 HIS A 311 48.570 95.639 28.694 1.00 0.00 H -ATOM 2731 HE2 HIS A 311 52.372 96.037 29.230 1.00 0.00 H -ATOM 2732 N GLN A 312 46.235 100.530 30.818 1.00 25.40 N -ATOM 2733 CA GLN A 312 45.072 101.165 31.420 1.00 24.21 C -ATOM 2734 C GLN A 312 43.753 100.686 30.838 1.00 25.58 C -ATOM 2735 O GLN A 312 43.712 100.507 29.621 1.00 26.21 O -ATOM 2736 CB GLN A 312 45.233 102.651 31.206 1.00 19.37 C -ATOM 2737 CG GLN A 312 44.104 103.540 31.646 1.00 23.26 C -ATOM 2738 CD GLN A 312 44.342 104.999 31.307 1.00 24.92 C -ATOM 2739 OE1 GLN A 312 45.480 105.464 31.274 1.00 29.38 O -ATOM 2740 NE2 GLN A 312 43.304 105.785 31.054 1.00 26.75 N -ATOM 2741 H GLN A 312 46.822 101.132 30.314 1.00 0.00 H -ATOM 2742 HE21 GLN A 312 43.466 106.732 30.877 1.00 0.00 H -ATOM 2743 HE22 GLN A 312 42.405 105.390 31.081 1.00 0.00 H -ATOM 2744 N ARG A 313 42.685 100.478 31.620 1.00 30.06 N -ATOM 2745 CA ARG A 313 41.372 100.077 31.089 1.00 25.62 C -ATOM 2746 C ARG A 313 40.441 101.274 31.044 1.00 22.77 C -ATOM 2747 O ARG A 313 40.719 102.308 31.667 1.00 23.85 O -ATOM 2748 CB ARG A 313 40.697 99.036 31.950 1.00 24.87 C -ATOM 2749 CG ARG A 313 41.515 97.774 32.105 1.00 27.66 C -ATOM 2750 CD ARG A 313 40.848 96.877 33.124 1.00 36.20 C -ATOM 2751 NE ARG A 313 41.817 95.962 33.698 1.00 44.64 N -ATOM 2752 CZ ARG A 313 41.973 94.701 33.294 1.00 51.25 C -ATOM 2753 NH1 ARG A 313 41.246 94.153 32.319 1.00 53.68 N -ATOM 2754 NH2 ARG A 313 42.901 93.965 33.895 1.00 58.15 N -ATOM 2755 H ARG A 313 42.756 100.642 32.579 1.00 0.00 H -ATOM 2756 HE ARG A 313 42.403 96.296 34.408 1.00 0.00 H -ATOM 2757 HH11 ARG A 313 40.542 94.692 31.866 1.00 0.00 H -ATOM 2758 HH12 ARG A 313 41.409 93.207 32.045 1.00 0.00 H -ATOM 2759 HH21 ARG A 313 43.465 94.366 34.618 1.00 0.00 H -ATOM 2760 HH22 ARG A 313 43.052 93.018 33.610 1.00 0.00 H -ATOM 2761 N ALA A 314 39.368 101.171 30.283 1.00 21.17 N -ATOM 2762 CA ALA A 314 38.357 102.209 30.183 1.00 22.33 C -ATOM 2763 C ALA A 314 37.026 101.481 30.030 1.00 25.91 C -ATOM 2764 O ALA A 314 37.006 100.331 29.566 1.00 29.92 O -ATOM 2765 CB ALA A 314 38.557 103.072 28.950 1.00 14.07 C -ATOM 2766 H ALA A 314 39.159 100.326 29.822 1.00 0.00 H -ATOM 2767 N PRO A 315 35.883 102.049 30.424 1.00 28.98 N -ATOM 2768 CA PRO A 315 34.589 101.596 29.943 1.00 28.86 C -ATOM 2769 C PRO A 315 34.398 102.129 28.534 1.00 29.25 C -ATOM 2770 O PRO A 315 34.916 103.208 28.205 1.00 30.80 O -ATOM 2771 CB PRO A 315 33.632 102.142 30.965 1.00 26.62 C -ATOM 2772 CG PRO A 315 34.271 103.445 31.364 1.00 26.75 C -ATOM 2773 CD PRO A 315 35.743 103.079 31.448 1.00 29.24 C -ATOM 2774 N ILE A 316 33.640 101.404 27.705 1.00 26.94 N -ATOM 2775 CA ILE A 316 33.397 101.801 26.318 1.00 19.50 C -ATOM 2776 C ILE A 316 31.919 101.517 25.983 1.00 18.89 C -ATOM 2777 O ILE A 316 31.352 100.526 26.449 1.00 16.95 O -ATOM 2778 CB ILE A 316 34.447 101.015 25.406 1.00 15.83 C -ATOM 2779 CG1 ILE A 316 34.260 101.263 23.916 1.00 15.41 C -ATOM 2780 CG2 ILE A 316 34.257 99.522 25.572 1.00 15.45 C -ATOM 2781 CD1 ILE A 316 34.575 102.653 23.362 1.00 15.35 C -ATOM 2782 H ILE A 316 33.176 100.615 28.059 1.00 0.00 H -ATOM 2783 N ILE A 317 31.254 102.424 25.262 1.00 18.64 N -ATOM 2784 CA ILE A 317 29.889 102.320 24.750 1.00 19.02 C -ATOM 2785 C ILE A 317 30.101 102.896 23.353 1.00 20.87 C -ATOM 2786 O ILE A 317 30.474 104.075 23.244 1.00 24.84 O -ATOM 2787 CB ILE A 317 28.856 103.226 25.509 1.00 18.29 C -ATOM 2788 CG1 ILE A 317 28.488 102.654 26.845 1.00 14.74 C -ATOM 2789 CG2 ILE A 317 27.601 103.370 24.660 1.00 7.30 C -ATOM 2790 CD1 ILE A 317 29.279 103.245 28.008 1.00 27.90 C -ATOM 2791 H ILE A 317 31.715 103.263 25.055 1.00 0.00 H -ATOM 2792 N LEU A 318 29.929 102.142 22.272 1.00 21.58 N -ATOM 2793 CA LEU A 318 30.146 102.669 20.928 1.00 22.28 C -ATOM 2794 C LEU A 318 29.087 102.147 19.973 1.00 20.65 C -ATOM 2795 O LEU A 318 28.473 101.115 20.263 1.00 26.26 O -ATOM 2796 CB LEU A 318 31.564 102.274 20.430 1.00 25.44 C -ATOM 2797 CG LEU A 318 32.083 100.823 20.389 1.00 23.10 C -ATOM 2798 CD1 LEU A 318 31.463 100.039 19.235 1.00 20.39 C -ATOM 2799 CD2 LEU A 318 33.584 100.856 20.157 1.00 28.40 C -ATOM 2800 H LEU A 318 29.594 101.227 22.373 1.00 0.00 H -ATOM 2801 N GLY A 319 28.863 102.802 18.849 1.00 17.17 N -ATOM 2802 CA GLY A 319 27.929 102.329 17.865 1.00 17.78 C -ATOM 2803 C GLY A 319 27.277 103.518 17.193 1.00 23.40 C -ATOM 2804 O GLY A 319 27.825 104.629 17.253 1.00 20.97 O -ATOM 2805 H GLY A 319 29.277 103.682 18.713 1.00 0.00 H -ATOM 2806 N SER A 320 26.126 103.283 16.552 1.00 21.91 N -ATOM 2807 CA SER A 320 25.339 104.276 15.841 1.00 23.04 C -ATOM 2808 C SER A 320 25.085 105.528 16.666 1.00 23.48 C -ATOM 2809 O SER A 320 24.758 105.435 17.865 1.00 25.80 O -ATOM 2810 CB SER A 320 24.004 103.672 15.456 1.00 22.45 C -ATOM 2811 OG SER A 320 24.095 102.496 14.666 1.00 23.21 O -ATOM 2812 H SER A 320 25.727 102.390 16.608 1.00 0.00 H -ATOM 2813 HG SER A 320 24.338 102.806 13.779 1.00 0.00 H -ATOM 2814 N PRO A 321 25.202 106.720 16.077 1.00 21.11 N -ATOM 2815 CA PRO A 321 25.159 107.974 16.815 1.00 25.88 C -ATOM 2816 C PRO A 321 23.915 108.171 17.681 1.00 29.02 C -ATOM 2817 O PRO A 321 24.033 108.367 18.895 1.00 31.18 O -ATOM 2818 CB PRO A 321 25.345 109.019 15.726 1.00 20.27 C -ATOM 2819 CG PRO A 321 24.818 108.328 14.493 1.00 21.17 C -ATOM 2820 CD PRO A 321 25.407 106.937 14.655 1.00 21.43 C -ATOM 2821 N GLU A 322 22.719 108.011 17.109 1.00 30.93 N -ATOM 2822 CA GLU A 322 21.467 108.212 17.822 1.00 32.01 C -ATOM 2823 C GLU A 322 21.346 107.341 19.042 1.00 28.35 C -ATOM 2824 O GLU A 322 21.031 107.822 20.130 1.00 32.61 O -ATOM 2825 CB GLU A 322 20.304 107.948 16.898 1.00 35.09 C -ATOM 2826 CG GLU A 322 20.059 109.174 16.010 1.00 48.41 C -ATOM 2827 CD GLU A 322 18.983 109.029 14.931 1.00 54.19 C -ATOM 2828 OE1 GLU A 322 17.954 108.384 15.166 1.00 58.69 O -ATOM 2829 OE2 GLU A 322 19.183 109.584 13.845 1.00 58.26 O -ATOM 2830 H GLU A 322 22.688 107.727 16.175 1.00 0.00 H -ATOM 2831 N ASP A 323 21.749 106.085 18.906 1.00 27.29 N -ATOM 2832 CA ASP A 323 21.678 105.182 20.036 1.00 28.69 C -ATOM 2833 C ASP A 323 22.687 105.530 21.120 1.00 31.14 C -ATOM 2834 O ASP A 323 22.356 105.431 22.306 1.00 32.74 O -ATOM 2835 CB ASP A 323 21.892 103.764 19.558 1.00 22.80 C -ATOM 2836 CG ASP A 323 20.778 103.364 18.624 1.00 22.56 C -ATOM 2837 OD1 ASP A 323 19.667 103.166 19.103 1.00 32.26 O -ATOM 2838 OD2 ASP A 323 21.019 103.282 17.428 1.00 21.58 O -ATOM 2839 H ASP A 323 22.159 105.795 18.068 1.00 0.00 H -ATOM 2840 N VAL A 324 23.895 106.005 20.781 1.00 33.52 N -ATOM 2841 CA VAL A 324 24.871 106.324 21.821 1.00 30.48 C -ATOM 2842 C VAL A 324 24.482 107.639 22.493 1.00 34.35 C -ATOM 2843 O VAL A 324 24.644 107.776 23.711 1.00 29.17 O -ATOM 2844 CB VAL A 324 26.274 106.381 21.182 1.00 27.58 C -ATOM 2845 CG1 VAL A 324 27.342 106.735 22.206 1.00 24.19 C -ATOM 2846 CG2 VAL A 324 26.584 105.004 20.601 1.00 25.75 C -ATOM 2847 H VAL A 324 24.140 106.104 19.834 1.00 0.00 H -ATOM 2848 N THR A 325 23.877 108.567 21.729 1.00 37.63 N -ATOM 2849 CA THR A 325 23.372 109.848 22.215 1.00 39.98 C -ATOM 2850 C THR A 325 22.241 109.621 23.223 1.00 42.81 C -ATOM 2851 O THR A 325 22.200 110.240 24.295 1.00 44.16 O -ATOM 2852 CB THR A 325 22.888 110.648 21.007 1.00 38.94 C -ATOM 2853 OG1 THR A 325 24.055 110.864 20.223 1.00 45.43 O -ATOM 2854 CG2 THR A 325 22.226 111.961 21.348 1.00 44.47 C -ATOM 2855 H THR A 325 23.728 108.358 20.787 1.00 0.00 H -ATOM 2856 HG1 THR A 325 24.327 110.014 19.865 1.00 0.00 H -ATOM 2857 N GLU A 326 21.339 108.692 22.917 1.00 42.28 N -ATOM 2858 CA GLU A 326 20.245 108.332 23.797 1.00 42.29 C -ATOM 2859 C GLU A 326 20.758 107.855 25.144 1.00 39.91 C -ATOM 2860 O GLU A 326 20.253 108.257 26.197 1.00 43.50 O -ATOM 2861 CB GLU A 326 19.443 107.237 23.162 1.00 45.60 C -ATOM 2862 CG GLU A 326 18.059 107.107 23.761 1.00 51.19 C -ATOM 2863 CD GLU A 326 17.333 105.848 23.325 1.00 52.92 C -ATOM 2864 OE1 GLU A 326 17.230 105.583 22.122 1.00 55.34 O -ATOM 2865 OE2 GLU A 326 16.875 105.134 24.216 1.00 52.68 O -ATOM 2866 H GLU A 326 21.375 108.278 22.027 1.00 0.00 H -ATOM 2867 N LEU A 327 21.790 107.019 25.137 1.00 38.26 N -ATOM 2868 CA LEU A 327 22.360 106.557 26.388 1.00 40.36 C -ATOM 2869 C LEU A 327 23.038 107.716 27.108 1.00 39.85 C -ATOM 2870 O LEU A 327 22.972 107.797 28.336 1.00 42.53 O -ATOM 2871 CB LEU A 327 23.360 105.423 26.119 1.00 39.72 C -ATOM 2872 CG LEU A 327 24.088 104.791 27.315 1.00 40.63 C -ATOM 2873 CD1 LEU A 327 23.149 104.494 28.480 1.00 39.06 C -ATOM 2874 CD2 LEU A 327 24.708 103.503 26.842 1.00 43.71 C -ATOM 2875 H LEU A 327 22.150 106.702 24.278 1.00 0.00 H -ATOM 2876 N LEU A 328 23.657 108.655 26.395 1.00 39.81 N -ATOM 2877 CA LEU A 328 24.274 109.808 27.030 1.00 40.84 C -ATOM 2878 C LEU A 328 23.246 110.685 27.727 1.00 42.06 C -ATOM 2879 O LEU A 328 23.466 111.178 28.835 1.00 45.00 O -ATOM 2880 CB LEU A 328 25.032 110.610 25.981 1.00 35.75 C -ATOM 2881 CG LEU A 328 26.274 109.909 25.426 1.00 36.14 C -ATOM 2882 CD1 LEU A 328 26.807 110.695 24.248 1.00 34.20 C -ATOM 2883 CD2 LEU A 328 27.318 109.760 26.522 1.00 30.53 C -ATOM 2884 H LEU A 328 23.744 108.528 25.426 1.00 0.00 H -ATOM 2885 N GLU A 329 22.080 110.881 27.126 1.00 46.66 N -ATOM 2886 CA GLU A 329 21.022 111.642 27.769 1.00 48.63 C -ATOM 2887 C GLU A 329 20.599 110.943 29.060 1.00 47.79 C -ATOM 2888 O GLU A 329 20.505 111.586 30.111 1.00 48.24 O -ATOM 2889 CB GLU A 329 19.851 111.772 26.812 1.00 52.76 C -ATOM 2890 CG GLU A 329 20.212 112.669 25.620 1.00 60.95 C -ATOM 2891 CD GLU A 329 19.150 112.804 24.522 1.00 68.75 C -ATOM 2892 OE1 GLU A 329 18.046 112.248 24.641 1.00 72.13 O -ATOM 2893 OE2 GLU A 329 19.446 113.482 23.532 1.00 68.44 O -ATOM 2894 H GLU A 329 21.952 110.497 26.230 1.00 0.00 H -ATOM 2895 N ILE A 330 20.416 109.621 29.068 1.00 44.51 N -ATOM 2896 CA ILE A 330 20.057 108.900 30.285 1.00 43.00 C -ATOM 2897 C ILE A 330 21.144 109.052 31.354 1.00 46.47 C -ATOM 2898 O ILE A 330 20.837 109.058 32.554 1.00 46.52 O -ATOM 2899 CB ILE A 330 19.810 107.413 29.910 1.00 40.42 C -ATOM 2900 CG1 ILE A 330 18.496 107.343 29.145 1.00 37.64 C -ATOM 2901 CG2 ILE A 330 19.765 106.507 31.140 1.00 37.56 C -ATOM 2902 CD1 ILE A 330 18.158 105.935 28.623 1.00 41.05 C -ATOM 2903 H ILE A 330 20.528 109.123 28.225 1.00 0.00 H -ATOM 2904 N TYR A 331 22.410 109.178 30.955 1.00 49.37 N -ATOM 2905 CA TYR A 331 23.499 109.436 31.885 1.00 50.88 C -ATOM 2906 C TYR A 331 23.392 110.838 32.482 1.00 53.81 C -ATOM 2907 O TYR A 331 23.731 111.033 33.649 1.00 51.15 O -ATOM 2908 CB TYR A 331 24.842 109.280 31.166 1.00 46.46 C -ATOM 2909 CG TYR A 331 25.488 107.918 31.368 1.00 43.48 C -ATOM 2910 CD1 TYR A 331 26.090 107.639 32.578 1.00 42.64 C -ATOM 2911 CD2 TYR A 331 25.476 106.961 30.370 1.00 41.41 C -ATOM 2912 CE1 TYR A 331 26.654 106.399 32.805 1.00 40.31 C -ATOM 2913 CE2 TYR A 331 26.035 105.717 30.596 1.00 34.74 C -ATOM 2914 CZ TYR A 331 26.604 105.439 31.821 1.00 37.20 C -ATOM 2915 OH TYR A 331 27.108 104.183 32.101 1.00 36.92 O -ATOM 2916 H TYR A 331 22.624 109.050 30.006 1.00 0.00 H -ATOM 2917 HH TYR A 331 27.129 103.652 31.298 1.00 0.00 H -ATOM 2918 N GLN A 332 22.894 111.826 31.727 1.00 58.21 N -ATOM 2919 CA GLN A 332 22.703 113.182 32.247 1.00 67.39 C -ATOM 2920 C GLN A 332 21.670 113.142 33.373 1.00 69.20 C -ATOM 2921 O GLN A 332 21.866 113.591 34.506 1.00 68.91 O -ATOM 2922 CB GLN A 332 22.164 114.127 31.188 1.00 72.95 C -ATOM 2923 CG GLN A 332 22.973 114.327 29.921 1.00 81.07 C -ATOM 2924 CD GLN A 332 22.168 115.037 28.841 1.00 86.04 C -ATOM 2925 OE1 GLN A 332 21.311 115.880 29.102 1.00 88.99 O -ATOM 2926 NE2 GLN A 332 22.382 114.742 27.572 1.00 88.82 N -ATOM 2927 H GLN A 332 22.664 111.616 30.794 1.00 0.00 H -ATOM 2928 HE21 GLN A 332 21.823 115.218 26.928 1.00 0.00 H -ATOM 2929 HE22 GLN A 332 23.065 114.085 27.341 1.00 0.00 H -ATOM 2930 N LYS A 333 20.547 112.511 33.051 1.00 69.95 N -ATOM 2931 CA LYS A 333 19.411 112.337 33.937 1.00 70.48 C -ATOM 2932 C LYS A 333 19.729 111.373 35.091 1.00 71.67 C -ATOM 2933 O LYS A 333 18.861 110.616 35.538 1.00 72.71 O -ATOM 2934 CB LYS A 333 18.285 111.853 33.012 1.00 68.99 C -ATOM 2935 CG LYS A 333 16.868 111.630 33.519 1.00 69.18 C -ATOM 2936 CD LYS A 333 16.435 110.273 32.990 1.00 66.06 C -ATOM 2937 CE LYS A 333 14.940 110.100 33.128 1.00 62.62 C -ATOM 2938 NZ LYS A 333 14.534 108.797 32.647 1.00 62.28 N -ATOM 2939 H LYS A 333 20.495 112.147 32.141 1.00 0.00 H -ATOM 2940 HZ1 LYS A 333 14.820 108.706 31.650 1.00 0.00 H -ATOM 2941 HZ2 LYS A 333 14.998 108.057 33.210 1.00 0.00 H -ATOM 2942 HZ3 LYS A 333 13.501 108.701 32.718 1.00 0.00 H -ATOM 2943 N HIS A 334 20.953 111.253 35.590 1.00 73.49 N -ATOM 2944 CA HIS A 334 21.251 110.365 36.687 1.00 77.97 C -ATOM 2945 C HIS A 334 22.282 111.079 37.526 1.00 83.62 C -ATOM 2946 O HIS A 334 23.487 110.826 37.525 1.00 83.63 O -ATOM 2947 CB HIS A 334 21.762 109.024 36.141 1.00 72.49 C -ATOM 2948 CG HIS A 334 20.591 108.076 35.896 1.00 66.14 C -ATOM 2949 ND1 HIS A 334 19.772 108.201 34.862 1.00 63.56 N -ATOM 2950 CD2 HIS A 334 20.109 107.085 36.708 1.00 60.67 C -ATOM 2951 CE1 HIS A 334 18.813 107.340 35.009 1.00 59.50 C -ATOM 2952 NE2 HIS A 334 19.024 106.669 36.112 1.00 60.80 N -ATOM 2953 H HIS A 334 21.682 111.850 35.314 1.00 0.00 H -ATOM 2954 HD1 HIS A 334 19.829 108.875 34.152 1.00 0.00 H -ATOM 2955 HE2 HIS A 334 18.439 105.949 36.432 1.00 0.00 H -ATOM 2956 N ALA A 335 21.668 112.021 38.216 1.00 91.91 N -ATOM 2957 CA ALA A 335 22.304 112.898 39.163 1.00 99.78 C -ATOM 2958 C ALA A 335 21.146 113.081 40.147 1.00102.85 C -ATOM 2959 O ALA A 335 21.279 112.610 41.272 1.00106.32 O -ATOM 2960 CB ALA A 335 22.675 114.231 38.503 1.00 99.09 C -ATOM 2961 OXT ALA A 335 20.085 113.581 39.751 1.00106.25 O -ATOM 2962 H ALA A 335 20.693 112.136 38.188 1.00 0.00 H -TER 2963 ALA A 335 -ATOM 2964 N PHE B 6 53.436 65.265 7.193 1.00 66.33 N -ATOM 2965 CA PHE B 6 52.036 64.892 7.257 1.00 67.31 C -ATOM 2966 C PHE B 6 51.942 63.633 8.094 1.00 65.27 C -ATOM 2967 O PHE B 6 52.924 62.898 8.174 1.00 66.04 O -ATOM 2968 CB PHE B 6 51.454 64.594 5.870 1.00 68.48 C -ATOM 2969 CG PHE B 6 52.154 63.552 4.996 1.00 68.12 C -ATOM 2970 CD1 PHE B 6 53.233 63.937 4.227 1.00 68.23 C -ATOM 2971 CD2 PHE B 6 51.679 62.255 4.913 1.00 66.50 C -ATOM 2972 CE1 PHE B 6 53.807 63.045 3.350 1.00 68.86 C -ATOM 2973 CE2 PHE B 6 52.265 61.370 4.036 1.00 64.66 C -ATOM 2974 CZ PHE B 6 53.313 61.769 3.243 1.00 67.44 C -ATOM 2975 N ASP B 7 50.791 63.438 8.724 1.00 62.23 N -ATOM 2976 CA ASP B 7 50.477 62.266 9.510 1.00 56.84 C -ATOM 2977 C ASP B 7 50.208 61.185 8.479 1.00 53.50 C -ATOM 2978 O ASP B 7 49.560 61.467 7.469 1.00 56.30 O -ATOM 2979 CB ASP B 7 49.252 62.627 10.336 1.00 59.22 C -ATOM 2980 CG ASP B 7 48.535 61.509 11.074 1.00 66.77 C -ATOM 2981 OD1 ASP B 7 49.156 60.498 11.418 1.00 71.11 O -ATOM 2982 OD2 ASP B 7 47.336 61.670 11.312 1.00 69.33 O -ATOM 2983 H ASP B 7 50.041 64.048 8.589 1.00 0.00 H -ATOM 2984 N THR B 8 50.691 59.971 8.675 1.00 50.43 N -ATOM 2985 CA THR B 8 50.460 58.906 7.722 1.00 46.10 C -ATOM 2986 C THR B 8 49.326 58.010 8.187 1.00 42.44 C -ATOM 2987 O THR B 8 49.211 56.868 7.755 1.00 41.41 O -ATOM 2988 CB THR B 8 51.775 58.122 7.575 1.00 46.06 C -ATOM 2989 OG1 THR B 8 52.100 57.670 8.893 1.00 51.49 O -ATOM 2990 CG2 THR B 8 52.903 58.942 6.957 1.00 49.17 C -ATOM 2991 H THR B 8 51.316 59.767 9.401 1.00 0.00 H -ATOM 2992 HG1 THR B 8 51.680 56.806 8.966 1.00 0.00 H -ATOM 2993 N ASN B 9 48.489 58.463 9.099 1.00 43.11 N -ATOM 2994 CA ASN B 9 47.436 57.624 9.632 1.00 49.27 C -ATOM 2995 C ASN B 9 46.317 58.555 10.109 1.00 48.75 C -ATOM 2996 O ASN B 9 46.094 58.793 11.301 1.00 49.69 O -ATOM 2997 CB ASN B 9 48.050 56.787 10.771 1.00 53.55 C -ATOM 2998 CG ASN B 9 47.113 55.750 11.374 1.00 57.94 C -ATOM 2999 OD1 ASN B 9 46.654 54.836 10.692 1.00 60.40 O -ATOM 3000 ND2 ASN B 9 46.790 55.830 12.659 1.00 58.73 N -ATOM 3001 H ASN B 9 48.552 59.388 9.407 1.00 0.00 H -ATOM 3002 HD21 ASN B 9 46.199 55.139 13.000 1.00 0.00 H -ATOM 3003 HD22 ASN B 9 47.128 56.573 13.193 1.00 0.00 H -ATOM 3004 N ILE B 10 45.635 59.160 9.136 1.00 47.64 N -ATOM 3005 CA ILE B 10 44.620 60.158 9.435 1.00 42.18 C -ATOM 3006 C ILE B 10 43.238 59.537 9.540 1.00 38.41 C -ATOM 3007 O ILE B 10 42.817 58.758 8.671 1.00 35.14 O -ATOM 3008 CB ILE B 10 44.573 61.282 8.358 1.00 43.01 C -ATOM 3009 CG1 ILE B 10 45.594 61.154 7.230 1.00 43.70 C -ATOM 3010 CG2 ILE B 10 44.811 62.559 9.144 1.00 48.10 C -ATOM 3011 CD1 ILE B 10 45.516 62.295 6.196 1.00 46.29 C -ATOM 3012 H ILE B 10 45.705 58.816 8.223 1.00 0.00 H -ATOM 3013 N VAL B 11 42.532 59.894 10.605 1.00 28.81 N -ATOM 3014 CA VAL B 11 41.205 59.369 10.823 1.00 29.33 C -ATOM 3015 C VAL B 11 40.224 60.391 10.270 1.00 26.85 C -ATOM 3016 O VAL B 11 39.852 61.367 10.930 1.00 25.01 O -ATOM 3017 CB VAL B 11 40.952 59.122 12.334 1.00 31.89 C -ATOM 3018 CG1 VAL B 11 39.597 58.437 12.509 1.00 38.55 C -ATOM 3019 CG2 VAL B 11 42.012 58.202 12.924 1.00 35.23 C -ATOM 3020 H VAL B 11 42.906 60.579 11.197 1.00 0.00 H -ATOM 3021 N THR B 12 39.873 60.179 9.004 1.00 23.62 N -ATOM 3022 CA THR B 12 38.921 61.032 8.315 1.00 22.77 C -ATOM 3023 C THR B 12 37.510 60.666 8.743 1.00 22.71 C -ATOM 3024 O THR B 12 37.307 59.550 9.231 1.00 27.11 O -ATOM 3025 CB THR B 12 39.086 60.864 6.777 1.00 25.84 C -ATOM 3026 OG1 THR B 12 39.012 59.472 6.465 1.00 32.03 O -ATOM 3027 CG2 THR B 12 40.425 61.393 6.282 1.00 25.16 C -ATOM 3028 H THR B 12 40.314 59.453 8.518 1.00 0.00 H -ATOM 3029 HG1 THR B 12 38.266 59.136 6.957 1.00 0.00 H -ATOM 3030 N LEU B 13 36.499 61.508 8.520 1.00 25.23 N -ATOM 3031 CA LEU B 13 35.110 61.161 8.832 1.00 25.68 C -ATOM 3032 C LEU B 13 34.687 59.840 8.189 1.00 25.48 C -ATOM 3033 O LEU B 13 34.143 58.970 8.864 1.00 26.37 O -ATOM 3034 CB LEU B 13 34.170 62.254 8.351 1.00 26.89 C -ATOM 3035 CG LEU B 13 32.666 62.141 8.645 1.00 29.01 C -ATOM 3036 CD1 LEU B 13 32.145 63.529 8.963 1.00 34.07 C -ATOM 3037 CD2 LEU B 13 31.895 61.588 7.450 1.00 25.85 C -ATOM 3038 H LEU B 13 36.745 62.425 8.257 1.00 0.00 H -ATOM 3039 N THR B 14 34.973 59.666 6.897 1.00 24.37 N -ATOM 3040 CA THR B 14 34.659 58.461 6.134 1.00 27.05 C -ATOM 3041 C THR B 14 35.246 57.217 6.801 1.00 29.14 C -ATOM 3042 O THR B 14 34.514 56.278 7.123 1.00 35.39 O -ATOM 3043 CB THR B 14 35.204 58.658 4.695 1.00 26.09 C -ATOM 3044 OG1 THR B 14 34.943 60.006 4.274 1.00 32.19 O -ATOM 3045 CG2 THR B 14 34.521 57.733 3.729 1.00 29.16 C -ATOM 3046 H THR B 14 35.281 60.452 6.402 1.00 0.00 H -ATOM 3047 HG1 THR B 14 35.681 60.627 4.400 1.00 0.00 H -ATOM 3048 N ARG B 15 36.548 57.213 7.083 1.00 28.17 N -ATOM 3049 CA ARG B 15 37.174 56.100 7.772 1.00 31.10 C -ATOM 3050 C ARG B 15 36.504 55.850 9.110 1.00 30.70 C -ATOM 3051 O ARG B 15 36.184 54.707 9.399 1.00 38.24 O -ATOM 3052 CB ARG B 15 38.669 56.390 7.972 1.00 31.26 C -ATOM 3053 CG ARG B 15 39.350 55.459 8.956 1.00 28.92 C -ATOM 3054 CD ARG B 15 40.848 55.665 8.977 1.00 40.09 C -ATOM 3055 NE ARG B 15 41.418 54.946 10.106 1.00 42.54 N -ATOM 3056 CZ ARG B 15 42.733 54.863 10.329 1.00 48.44 C -ATOM 3057 NH1 ARG B 15 43.643 55.429 9.521 1.00 49.10 N -ATOM 3058 NH2 ARG B 15 43.145 54.181 11.398 1.00 52.87 N -ATOM 3059 H ARG B 15 37.092 57.955 6.774 1.00 0.00 H -ATOM 3060 HE ARG B 15 40.816 54.511 10.743 1.00 0.00 H -ATOM 3061 HH11 ARG B 15 43.350 55.944 8.715 1.00 0.00 H -ATOM 3062 HH12 ARG B 15 44.617 55.338 9.730 1.00 0.00 H -ATOM 3063 HH21 ARG B 15 42.482 53.741 12.002 1.00 0.00 H -ATOM 3064 HH22 ARG B 15 44.123 54.094 11.587 1.00 0.00 H -ATOM 3065 N PHE B 16 36.207 56.868 9.909 1.00 32.56 N -ATOM 3066 CA PHE B 16 35.609 56.673 11.214 1.00 32.52 C -ATOM 3067 C PHE B 16 34.280 55.937 11.104 1.00 35.60 C -ATOM 3068 O PHE B 16 34.085 54.898 11.749 1.00 38.73 O -ATOM 3069 CB PHE B 16 35.415 58.040 11.889 1.00 28.06 C -ATOM 3070 CG PHE B 16 34.595 57.977 13.167 1.00 26.39 C -ATOM 3071 CD1 PHE B 16 35.232 57.681 14.353 1.00 27.81 C -ATOM 3072 CD2 PHE B 16 33.220 58.171 13.129 1.00 24.30 C -ATOM 3073 CE1 PHE B 16 34.483 57.547 15.502 1.00 30.73 C -ATOM 3074 CE2 PHE B 16 32.477 58.024 14.278 1.00 27.76 C -ATOM 3075 CZ PHE B 16 33.111 57.706 15.460 1.00 28.20 C -ATOM 3076 H PHE B 16 36.331 57.789 9.603 1.00 0.00 H -ATOM 3077 N VAL B 17 33.373 56.500 10.298 1.00 39.81 N -ATOM 3078 CA VAL B 17 32.039 55.973 10.060 1.00 38.11 C -ATOM 3079 C VAL B 17 32.178 54.530 9.616 1.00 42.39 C -ATOM 3080 O VAL B 17 31.556 53.641 10.200 1.00 44.89 O -ATOM 3081 CB VAL B 17 31.346 56.868 8.994 1.00 37.49 C -ATOM 3082 CG1 VAL B 17 30.007 56.334 8.521 1.00 36.22 C -ATOM 3083 CG2 VAL B 17 31.061 58.206 9.660 1.00 34.18 C -ATOM 3084 H VAL B 17 33.626 57.326 9.836 1.00 0.00 H -ATOM 3085 N MET B 18 33.075 54.260 8.675 1.00 45.92 N -ATOM 3086 CA MET B 18 33.319 52.907 8.226 1.00 47.39 C -ATOM 3087 C MET B 18 33.841 51.991 9.311 1.00 46.70 C -ATOM 3088 O MET B 18 33.326 50.881 9.406 1.00 50.68 O -ATOM 3089 CB MET B 18 34.302 52.899 7.084 1.00 48.06 C -ATOM 3090 CG MET B 18 33.562 53.209 5.813 1.00 49.83 C -ATOM 3091 SD MET B 18 34.609 52.877 4.385 1.00 60.13 S -ATOM 3092 CE MET B 18 34.405 51.122 4.414 1.00 54.22 C -ATOM 3093 H MET B 18 33.565 54.997 8.256 1.00 0.00 H -ATOM 3094 N GLU B 19 34.783 52.363 10.177 1.00 50.72 N -ATOM 3095 CA GLU B 19 35.272 51.459 11.211 1.00 54.52 C -ATOM 3096 C GLU B 19 34.150 51.158 12.190 1.00 56.82 C -ATOM 3097 O GLU B 19 34.016 50.020 12.643 1.00 59.99 O -ATOM 3098 CB GLU B 19 36.476 52.089 11.910 1.00 55.12 C -ATOM 3099 CG GLU B 19 37.635 52.113 10.900 1.00 62.31 C -ATOM 3100 CD GLU B 19 38.977 52.743 11.287 1.00 67.41 C -ATOM 3101 OE1 GLU B 19 39.057 53.566 12.208 1.00 71.23 O -ATOM 3102 OE2 GLU B 19 39.959 52.416 10.622 1.00 63.14 O -ATOM 3103 H GLU B 19 35.160 53.265 10.088 1.00 0.00 H -ATOM 3104 N GLN B 20 33.265 52.119 12.452 1.00 61.23 N -ATOM 3105 CA GLN B 20 32.111 51.872 13.302 1.00 68.41 C -ATOM 3106 C GLN B 20 31.047 51.077 12.558 1.00 71.96 C -ATOM 3107 O GLN B 20 30.339 50.262 13.151 1.00 72.77 O -ATOM 3108 CB GLN B 20 31.524 53.191 13.775 1.00 68.82 C -ATOM 3109 CG GLN B 20 31.887 53.575 15.211 1.00 75.37 C -ATOM 3110 CD GLN B 20 33.374 53.649 15.559 1.00 80.33 C -ATOM 3111 OE1 GLN B 20 33.753 53.510 16.720 1.00 84.76 O -ATOM 3112 NE2 GLN B 20 34.326 53.882 14.668 1.00 84.67 N -ATOM 3113 H GLN B 20 33.380 52.994 12.021 1.00 0.00 H -ATOM 3114 HE21 GLN B 20 35.232 53.912 15.033 1.00 0.00 H -ATOM 3115 HE22 GLN B 20 34.097 54.040 13.727 1.00 0.00 H -ATOM 3116 N GLY B 21 30.942 51.239 11.243 1.00 79.21 N -ATOM 3117 CA GLY B 21 29.953 50.552 10.421 1.00 86.99 C -ATOM 3118 C GLY B 21 30.277 49.069 10.280 1.00 92.29 C -ATOM 3119 O GLY B 21 29.397 48.209 10.389 1.00 93.10 O -ATOM 3120 H GLY B 21 31.572 51.834 10.794 1.00 0.00 H -ATOM 3121 N ARG B 22 31.555 48.742 10.072 1.00 97.15 N -ATOM 3122 CA ARG B 22 32.034 47.372 9.950 1.00100.87 C -ATOM 3123 C ARG B 22 31.791 46.675 11.280 1.00102.44 C -ATOM 3124 O ARG B 22 31.309 45.542 11.309 1.00102.75 O -ATOM 3125 CB ARG B 22 33.531 47.349 9.634 1.00102.78 C -ATOM 3126 CG ARG B 22 34.086 46.033 9.079 1.00105.53 C -ATOM 3127 CD ARG B 22 33.682 45.796 7.624 1.00106.73 C -ATOM 3128 NE ARG B 22 34.385 44.649 7.063 1.00108.33 N -ATOM 3129 CZ ARG B 22 34.537 44.474 5.746 1.00107.54 C -ATOM 3130 NH1 ARG B 22 34.064 45.343 4.851 1.00107.87 N -ATOM 3131 NH2 ARG B 22 35.197 43.406 5.314 1.00106.53 N -ATOM 3132 H ARG B 22 32.201 49.470 9.980 1.00 0.00 H -ATOM 3133 HE ARG B 22 34.781 43.990 7.670 1.00 0.00 H -ATOM 3134 HH11 ARG B 22 33.584 46.169 5.148 1.00 0.00 H -ATOM 3135 HH12 ARG B 22 34.225 45.187 3.876 1.00 0.00 H -ATOM 3136 HH21 ARG B 22 35.594 42.768 5.972 1.00 0.00 H -ATOM 3137 HH22 ARG B 22 35.353 43.278 4.335 1.00 0.00 H -ATOM 3138 N LYS B 23 32.056 47.396 12.375 1.00105.16 N -ATOM 3139 CA LYS B 23 31.825 46.931 13.736 1.00107.99 C -ATOM 3140 C LYS B 23 30.393 46.445 13.932 1.00109.60 C -ATOM 3141 O LYS B 23 30.144 45.529 14.715 1.00112.37 O -ATOM 3142 CB LYS B 23 32.124 48.076 14.690 1.00106.80 C -ATOM 3143 CG LYS B 23 32.075 47.790 16.182 1.00106.05 C -ATOM 3144 CD LYS B 23 32.174 49.098 16.961 1.00106.97 C -ATOM 3145 CE LYS B 23 30.819 49.782 17.179 1.00108.41 C -ATOM 3146 NZ LYS B 23 30.176 50.215 15.951 1.00107.12 N -ATOM 3147 H LYS B 23 32.474 48.276 12.264 1.00 0.00 H -ATOM 3148 HZ1 LYS B 23 30.795 50.885 15.453 1.00 0.00 H -ATOM 3149 HZ2 LYS B 23 29.999 49.389 15.344 1.00 0.00 H -ATOM 3150 HZ3 LYS B 23 29.272 50.678 16.176 1.00 0.00 H -ATOM 3151 N ALA B 24 29.433 47.054 13.244 1.00111.59 N -ATOM 3152 CA ALA B 24 28.056 46.608 13.325 1.00113.45 C -ATOM 3153 C ALA B 24 27.550 45.948 12.044 1.00114.47 C -ATOM 3154 O ALA B 24 26.349 45.692 11.927 1.00113.33 O -ATOM 3155 CB ALA B 24 27.182 47.808 13.659 1.00114.08 C -ATOM 3156 H ALA B 24 29.651 47.841 12.702 1.00 0.00 H -ATOM 3157 N ARG B 25 28.437 45.680 11.069 1.00115.80 N -ATOM 3158 CA ARG B 25 28.138 45.106 9.752 1.00118.23 C -ATOM 3159 C ARG B 25 26.892 45.752 9.137 1.00117.73 C -ATOM 3160 O ARG B 25 26.039 45.152 8.470 1.00118.56 O -ATOM 3161 CB ARG B 25 27.967 43.589 9.919 1.00121.73 C -ATOM 3162 CG ARG B 25 28.065 42.742 8.650 1.00128.78 C -ATOM 3163 CD ARG B 25 27.801 41.265 8.953 1.00131.68 C -ATOM 3164 NE ARG B 25 27.689 40.473 7.735 1.00136.06 N -ATOM 3165 CZ ARG B 25 26.552 40.386 7.029 1.00138.21 C -ATOM 3166 NH1 ARG B 25 25.423 41.001 7.402 1.00139.59 N -ATOM 3167 NH2 ARG B 25 26.540 39.651 5.917 1.00140.36 N -ATOM 3168 H ARG B 25 29.372 45.875 11.265 1.00 0.00 H -ATOM 3169 HE ARG B 25 28.472 39.977 7.417 1.00 0.00 H -ATOM 3170 HH11 ARG B 25 25.393 41.553 8.235 1.00 0.00 H -ATOM 3171 HH12 ARG B 25 24.599 40.900 6.844 1.00 0.00 H -ATOM 3172 HH21 ARG B 25 27.367 39.172 5.623 1.00 0.00 H -ATOM 3173 HH22 ARG B 25 25.699 39.570 5.382 1.00 0.00 H -ATOM 3174 N GLY B 26 26.841 47.063 9.335 1.00117.08 N -ATOM 3175 CA GLY B 26 25.657 47.810 8.997 1.00116.35 C -ATOM 3176 C GLY B 26 25.775 48.751 7.817 1.00114.91 C -ATOM 3177 O GLY B 26 26.841 49.287 7.486 1.00116.13 O -ATOM 3178 H GLY B 26 27.630 47.523 9.688 1.00 0.00 H -ATOM 3179 N THR B 27 24.594 49.011 7.253 1.00112.73 N -ATOM 3180 CA THR B 27 24.294 49.908 6.154 1.00108.08 C -ATOM 3181 C THR B 27 25.262 50.100 4.989 1.00104.57 C -ATOM 3182 O THR B 27 24.835 49.769 3.877 1.00106.81 O -ATOM 3183 CB THR B 27 23.901 51.303 6.789 1.00108.47 C -ATOM 3184 OG1 THR B 27 23.485 52.108 5.689 1.00108.97 O -ATOM 3185 CG2 THR B 27 25.003 52.003 7.585 1.00109.38 C -ATOM 3186 H THR B 27 23.847 48.494 7.611 1.00 0.00 H -ATOM 3187 HG1 THR B 27 22.715 51.641 5.330 1.00 0.00 H -ATOM 3188 N GLY B 28 26.497 50.615 5.094 1.00 97.61 N -ATOM 3189 CA GLY B 28 27.278 50.928 3.905 1.00 86.86 C -ATOM 3190 C GLY B 28 26.756 52.232 3.301 1.00 79.08 C -ATOM 3191 O GLY B 28 27.486 53.224 3.290 1.00 81.27 O -ATOM 3192 H GLY B 28 26.934 50.643 5.973 1.00 0.00 H -ATOM 3193 N GLU B 29 25.491 52.266 2.848 1.00 70.41 N -ATOM 3194 CA GLU B 29 24.812 53.444 2.312 1.00 61.00 C -ATOM 3195 C GLU B 29 25.037 54.715 3.108 1.00 53.84 C -ATOM 3196 O GLU B 29 25.272 55.778 2.539 1.00 51.64 O -ATOM 3197 CB GLU B 29 23.323 53.207 2.243 1.00 62.61 C -ATOM 3198 CG GLU B 29 22.921 52.340 1.065 1.00 69.50 C -ATOM 3199 CD GLU B 29 21.411 52.189 0.914 1.00 73.43 C -ATOM 3200 OE1 GLU B 29 20.719 53.198 0.783 1.00 74.96 O -ATOM 3201 OE2 GLU B 29 20.924 51.059 0.930 1.00 78.97 O -ATOM 3202 H GLU B 29 25.012 51.406 2.814 1.00 0.00 H -ATOM 3203 N MET B 30 25.041 54.625 4.437 1.00 45.14 N -ATOM 3204 CA MET B 30 25.309 55.786 5.273 1.00 43.57 C -ATOM 3205 C MET B 30 26.645 56.448 4.922 1.00 44.35 C -ATOM 3206 O MET B 30 26.717 57.676 4.833 1.00 46.60 O -ATOM 3207 CB MET B 30 25.327 55.376 6.734 1.00 40.46 C -ATOM 3208 CG MET B 30 25.478 56.535 7.701 1.00 33.03 C -ATOM 3209 SD MET B 30 24.051 57.632 7.637 1.00 32.20 S -ATOM 3210 CE MET B 30 23.280 57.000 9.094 1.00 21.89 C -ATOM 3211 H MET B 30 24.817 53.757 4.838 1.00 0.00 H -ATOM 3212 N THR B 31 27.698 55.678 4.642 1.00 41.39 N -ATOM 3213 CA THR B 31 29.001 56.229 4.294 1.00 41.32 C -ATOM 3214 C THR B 31 28.913 56.989 2.968 1.00 37.77 C -ATOM 3215 O THR B 31 29.491 58.071 2.865 1.00 40.35 O -ATOM 3216 CB THR B 31 30.026 55.058 4.235 1.00 41.19 C -ATOM 3217 OG1 THR B 31 29.992 54.442 5.525 1.00 44.44 O -ATOM 3218 CG2 THR B 31 31.447 55.495 3.920 1.00 42.27 C -ATOM 3219 H THR B 31 27.574 54.713 4.566 1.00 0.00 H -ATOM 3220 HG1 THR B 31 29.119 54.104 5.722 1.00 0.00 H -ATOM 3221 N GLN B 32 28.141 56.527 1.977 1.00 34.85 N -ATOM 3222 CA GLN B 32 28.002 57.221 0.707 1.00 30.18 C -ATOM 3223 C GLN B 32 27.219 58.479 0.996 1.00 28.38 C -ATOM 3224 O GLN B 32 27.560 59.522 0.439 1.00 27.54 O -ATOM 3225 CB GLN B 32 27.207 56.446 -0.322 1.00 32.43 C -ATOM 3226 CG GLN B 32 27.719 55.060 -0.621 1.00 44.90 C -ATOM 3227 CD GLN B 32 26.627 54.105 -1.088 1.00 51.85 C -ATOM 3228 OE1 GLN B 32 25.463 54.161 -0.702 1.00 58.54 O -ATOM 3229 NE2 GLN B 32 26.974 53.136 -1.911 1.00 57.68 N -ATOM 3230 H GLN B 32 27.601 55.723 2.121 1.00 0.00 H -ATOM 3231 HE21 GLN B 32 26.254 52.545 -2.203 1.00 0.00 H -ATOM 3232 HE22 GLN B 32 27.909 53.080 -2.187 1.00 0.00 H -ATOM 3233 N LEU B 33 26.219 58.414 1.879 1.00 25.79 N -ATOM 3234 CA LEU B 33 25.403 59.565 2.234 1.00 29.79 C -ATOM 3235 C LEU B 33 26.254 60.663 2.868 1.00 30.32 C -ATOM 3236 O LEU B 33 26.378 61.758 2.303 1.00 33.24 O -ATOM 3237 CB LEU B 33 24.279 59.147 3.212 1.00 23.15 C -ATOM 3238 CG LEU B 33 23.140 60.124 3.532 1.00 20.30 C -ATOM 3239 CD1 LEU B 33 22.018 59.336 4.139 1.00 27.75 C -ATOM 3240 CD2 LEU B 33 23.528 61.178 4.545 1.00 22.56 C -ATOM 3241 H LEU B 33 26.003 57.546 2.273 1.00 0.00 H -ATOM 3242 N LEU B 34 26.863 60.409 4.028 1.00 29.32 N -ATOM 3243 CA LEU B 34 27.676 61.408 4.699 1.00 29.35 C -ATOM 3244 C LEU B 34 28.876 61.858 3.880 1.00 26.83 C -ATOM 3245 O LEU B 34 29.248 63.023 3.971 1.00 32.05 O -ATOM 3246 CB LEU B 34 28.135 60.862 6.036 1.00 24.78 C -ATOM 3247 CG LEU B 34 27.030 60.687 7.065 1.00 25.30 C -ATOM 3248 CD1 LEU B 34 27.578 59.919 8.262 1.00 22.07 C -ATOM 3249 CD2 LEU B 34 26.465 62.057 7.435 1.00 20.41 C -ATOM 3250 H LEU B 34 26.774 59.518 4.420 1.00 0.00 H -ATOM 3251 N ASN B 35 29.488 61.027 3.039 1.00 29.99 N -ATOM 3252 CA ASN B 35 30.577 61.454 2.173 1.00 29.33 C -ATOM 3253 C ASN B 35 30.079 62.496 1.178 1.00 28.14 C -ATOM 3254 O ASN B 35 30.722 63.536 1.011 1.00 30.21 O -ATOM 3255 CB ASN B 35 31.145 60.256 1.431 1.00 33.27 C -ATOM 3256 CG ASN B 35 32.282 60.633 0.496 1.00 44.70 C -ATOM 3257 OD1 ASN B 35 33.352 61.085 0.917 1.00 53.09 O -ATOM 3258 ND2 ASN B 35 32.110 60.484 -0.806 1.00 42.82 N -ATOM 3259 H ASN B 35 29.246 60.079 3.038 1.00 0.00 H -ATOM 3260 HD21 ASN B 35 32.844 60.773 -1.372 1.00 0.00 H -ATOM 3261 HD22 ASN B 35 31.268 60.137 -1.178 1.00 0.00 H -ATOM 3262 N SER B 36 28.903 62.294 0.578 1.00 24.48 N -ATOM 3263 CA SER B 36 28.325 63.271 -0.319 1.00 22.33 C -ATOM 3264 C SER B 36 28.004 64.567 0.402 1.00 22.31 C -ATOM 3265 O SER B 36 28.291 65.661 -0.099 1.00 25.99 O -ATOM 3266 CB SER B 36 27.082 62.690 -0.920 1.00 20.20 C -ATOM 3267 OG SER B 36 27.513 61.574 -1.685 1.00 27.42 O -ATOM 3268 H SER B 36 28.423 61.442 0.681 1.00 0.00 H -ATOM 3269 HG SER B 36 26.835 61.457 -2.363 1.00 0.00 H -ATOM 3270 N LEU B 37 27.483 64.459 1.623 1.00 22.04 N -ATOM 3271 CA LEU B 37 27.179 65.611 2.458 1.00 20.89 C -ATOM 3272 C LEU B 37 28.466 66.394 2.742 1.00 24.06 C -ATOM 3273 O LEU B 37 28.463 67.628 2.634 1.00 24.42 O -ATOM 3274 CB LEU B 37 26.528 65.114 3.750 1.00 15.88 C -ATOM 3275 CG LEU B 37 25.878 66.093 4.714 1.00 22.20 C -ATOM 3276 CD1 LEU B 37 24.941 67.050 3.998 1.00 21.86 C -ATOM 3277 CD2 LEU B 37 25.095 65.293 5.719 1.00 26.87 C -ATOM 3278 H LEU B 37 27.292 63.561 1.974 1.00 0.00 H -ATOM 3279 N CYS B 38 29.575 65.704 3.033 1.00 21.34 N -ATOM 3280 CA CYS B 38 30.851 66.349 3.234 1.00 21.00 C -ATOM 3281 C CYS B 38 31.276 67.101 1.992 1.00 17.89 C -ATOM 3282 O CYS B 38 31.781 68.211 2.149 1.00 23.73 O -ATOM 3283 CB CYS B 38 31.905 65.322 3.606 1.00 20.04 C -ATOM 3284 SG CYS B 38 31.692 64.861 5.347 1.00 26.09 S -ATOM 3285 H CYS B 38 29.523 64.728 3.117 1.00 0.00 H -ATOM 3286 N THR B 39 31.078 66.638 0.764 1.00 15.33 N -ATOM 3287 CA THR B 39 31.403 67.446 -0.400 1.00 16.21 C -ATOM 3288 C THR B 39 30.628 68.756 -0.436 1.00 15.70 C -ATOM 3289 O THR B 39 31.212 69.826 -0.628 1.00 22.85 O -ATOM 3290 CB THR B 39 31.118 66.611 -1.630 1.00 12.29 C -ATOM 3291 OG1 THR B 39 31.894 65.434 -1.423 1.00 16.16 O -ATOM 3292 CG2 THR B 39 31.473 67.265 -2.959 1.00 15.22 C -ATOM 3293 H THR B 39 30.822 65.698 0.608 1.00 0.00 H -ATOM 3294 HG1 THR B 39 32.833 65.591 -1.533 1.00 0.00 H -ATOM 3295 N ALA B 40 29.323 68.694 -0.191 1.00 18.20 N -ATOM 3296 CA ALA B 40 28.472 69.879 -0.181 1.00 19.54 C -ATOM 3297 C ALA B 40 28.962 70.867 0.879 1.00 19.99 C -ATOM 3298 O ALA B 40 29.147 72.057 0.618 1.00 22.84 O -ATOM 3299 CB ALA B 40 27.030 69.477 0.136 1.00 11.11 C -ATOM 3300 H ALA B 40 28.929 67.813 -0.002 1.00 0.00 H -ATOM 3301 N VAL B 41 29.242 70.353 2.070 1.00 18.76 N -ATOM 3302 CA VAL B 41 29.747 71.153 3.163 1.00 17.26 C -ATOM 3303 C VAL B 41 31.082 71.821 2.811 1.00 19.76 C -ATOM 3304 O VAL B 41 31.293 72.991 3.138 1.00 22.99 O -ATOM 3305 CB VAL B 41 29.875 70.244 4.391 1.00 14.34 C -ATOM 3306 CG1 VAL B 41 30.501 70.984 5.555 1.00 18.77 C -ATOM 3307 CG2 VAL B 41 28.495 69.808 4.821 1.00 8.63 C -ATOM 3308 H VAL B 41 29.100 69.392 2.200 1.00 0.00 H -ATOM 3309 N LYS B 42 32.017 71.176 2.125 1.00 17.83 N -ATOM 3310 CA LYS B 42 33.263 71.840 1.774 1.00 18.00 C -ATOM 3311 C LYS B 42 33.019 72.914 0.732 1.00 16.31 C -ATOM 3312 O LYS B 42 33.569 74.014 0.805 1.00 17.94 O -ATOM 3313 CB LYS B 42 34.276 70.853 1.227 1.00 15.38 C -ATOM 3314 CG LYS B 42 34.716 69.904 2.340 1.00 19.64 C -ATOM 3315 CD LYS B 42 35.743 68.897 1.845 1.00 21.04 C -ATOM 3316 CE LYS B 42 35.220 68.001 0.734 1.00 15.01 C -ATOM 3317 NZ LYS B 42 36.314 67.169 0.285 1.00 22.74 N -ATOM 3318 H LYS B 42 31.863 70.243 1.863 1.00 0.00 H -ATOM 3319 HZ1 LYS B 42 36.688 66.636 1.095 1.00 0.00 H -ATOM 3320 HZ2 LYS B 42 36.005 66.499 -0.440 1.00 0.00 H -ATOM 3321 HZ3 LYS B 42 37.065 67.773 -0.105 1.00 0.00 H -ATOM 3322 N ALA B 43 32.138 72.646 -0.220 1.00 16.06 N -ATOM 3323 CA ALA B 43 31.844 73.639 -1.221 1.00 15.52 C -ATOM 3324 C ALA B 43 31.172 74.846 -0.573 1.00 16.23 C -ATOM 3325 O ALA B 43 31.506 75.985 -0.917 1.00 18.93 O -ATOM 3326 CB ALA B 43 30.927 73.066 -2.261 1.00 7.81 C -ATOM 3327 H ALA B 43 31.698 71.765 -0.242 1.00 0.00 H -ATOM 3328 N ILE B 44 30.288 74.686 0.412 1.00 17.56 N -ATOM 3329 CA ILE B 44 29.647 75.847 1.026 1.00 18.02 C -ATOM 3330 C ILE B 44 30.639 76.591 1.911 1.00 17.45 C -ATOM 3331 O ILE B 44 30.631 77.826 1.907 1.00 18.52 O -ATOM 3332 CB ILE B 44 28.413 75.415 1.837 1.00 17.38 C -ATOM 3333 CG1 ILE B 44 27.419 74.758 0.888 1.00 15.44 C -ATOM 3334 CG2 ILE B 44 27.752 76.626 2.513 1.00 17.09 C -ATOM 3335 CD1 ILE B 44 26.360 73.934 1.647 1.00 10.51 C -ATOM 3336 H ILE B 44 30.066 73.779 0.709 1.00 0.00 H -ATOM 3337 N SER B 45 31.540 75.889 2.597 1.00 16.41 N -ATOM 3338 CA SER B 45 32.572 76.514 3.395 1.00 14.92 C -ATOM 3339 C SER B 45 33.412 77.390 2.485 1.00 18.14 C -ATOM 3340 O SER B 45 33.597 78.558 2.828 1.00 17.72 O -ATOM 3341 CB SER B 45 33.464 75.470 4.029 1.00 18.46 C -ATOM 3342 OG SER B 45 34.356 76.028 4.977 1.00 24.06 O -ATOM 3343 H SER B 45 31.510 74.906 2.584 1.00 0.00 H -ATOM 3344 HG SER B 45 35.056 76.493 4.502 1.00 0.00 H -ATOM 3345 N THR B 46 33.897 76.941 1.318 1.00 18.43 N -ATOM 3346 CA THR B 46 34.717 77.792 0.467 1.00 18.87 C -ATOM 3347 C THR B 46 33.970 79.002 -0.037 1.00 17.24 C -ATOM 3348 O THR B 46 34.527 80.101 -0.087 1.00 22.62 O -ATOM 3349 CB THR B 46 35.220 76.981 -0.698 1.00 18.84 C -ATOM 3350 OG1 THR B 46 35.807 75.847 -0.068 1.00 30.43 O -ATOM 3351 CG2 THR B 46 36.183 77.706 -1.606 1.00 26.87 C -ATOM 3352 H THR B 46 33.870 75.986 1.073 1.00 0.00 H -ATOM 3353 HG1 THR B 46 36.357 75.294 -0.632 1.00 0.00 H -ATOM 3354 N ALA B 47 32.689 78.802 -0.336 1.00 19.68 N -ATOM 3355 CA ALA B 47 31.838 79.875 -0.801 1.00 20.05 C -ATOM 3356 C ALA B 47 31.647 80.938 0.278 1.00 23.25 C -ATOM 3357 O ALA B 47 31.812 82.127 0.000 1.00 24.22 O -ATOM 3358 CB ALA B 47 30.492 79.313 -1.199 1.00 14.55 C -ATOM 3359 H ALA B 47 32.326 77.895 -0.248 1.00 0.00 H -ATOM 3360 N VAL B 48 31.379 80.556 1.527 1.00 22.81 N -ATOM 3361 CA VAL B 48 31.234 81.509 2.617 1.00 22.70 C -ATOM 3362 C VAL B 48 32.569 82.233 2.848 1.00 24.48 C -ATOM 3363 O VAL B 48 32.582 83.463 2.976 1.00 24.52 O -ATOM 3364 CB VAL B 48 30.745 80.744 3.905 1.00 22.21 C -ATOM 3365 CG1 VAL B 48 30.654 81.654 5.125 1.00 13.59 C -ATOM 3366 CG2 VAL B 48 29.328 80.251 3.673 1.00 15.86 C -ATOM 3367 H VAL B 48 31.266 79.604 1.714 1.00 0.00 H -ATOM 3368 N ARG B 49 33.706 81.532 2.810 1.00 24.63 N -ATOM 3369 CA ARG B 49 35.014 82.114 3.056 1.00 25.83 C -ATOM 3370 C ARG B 49 35.418 83.162 2.030 1.00 30.43 C -ATOM 3371 O ARG B 49 36.217 84.052 2.325 1.00 32.30 O -ATOM 3372 CB ARG B 49 36.026 80.987 3.097 1.00 23.87 C -ATOM 3373 CG ARG B 49 37.339 81.281 3.812 1.00 34.24 C -ATOM 3374 CD ARG B 49 38.137 79.999 3.949 1.00 37.31 C -ATOM 3375 NE ARG B 49 39.537 80.227 4.280 1.00 54.25 N -ATOM 3376 CZ ARG B 49 40.442 79.232 4.340 1.00 59.41 C -ATOM 3377 NH1 ARG B 49 40.135 77.954 4.089 1.00 66.43 N -ATOM 3378 NH2 ARG B 49 41.700 79.517 4.658 1.00 62.39 N -ATOM 3379 H ARG B 49 33.653 80.561 2.688 1.00 0.00 H -ATOM 3380 HE ARG B 49 39.847 81.142 4.425 1.00 0.00 H -ATOM 3381 HH11 ARG B 49 39.202 77.702 3.829 1.00 0.00 H -ATOM 3382 HH12 ARG B 49 40.845 77.247 4.121 1.00 0.00 H -ATOM 3383 HH21 ARG B 49 41.962 80.463 4.837 1.00 0.00 H -ATOM 3384 HH22 ARG B 49 42.386 78.792 4.686 1.00 0.00 H -ATOM 3385 N LYS B 50 34.887 83.117 0.806 1.00 32.42 N -ATOM 3386 CA LYS B 50 35.179 84.157 -0.178 1.00 30.13 C -ATOM 3387 C LYS B 50 33.934 84.983 -0.478 1.00 29.63 C -ATOM 3388 O LYS B 50 33.894 85.754 -1.444 1.00 25.46 O -ATOM 3389 CB LYS B 50 35.686 83.524 -1.459 1.00 32.73 C -ATOM 3390 CG LYS B 50 36.982 82.801 -1.182 1.00 43.10 C -ATOM 3391 CD LYS B 50 37.700 82.345 -2.441 1.00 56.82 C -ATOM 3392 CE LYS B 50 38.193 83.530 -3.262 1.00 59.27 C -ATOM 3393 NZ LYS B 50 39.095 83.096 -4.315 1.00 62.18 N -ATOM 3394 H LYS B 50 34.303 82.363 0.566 1.00 0.00 H -ATOM 3395 HZ1 LYS B 50 39.916 82.617 -3.894 1.00 0.00 H -ATOM 3396 HZ2 LYS B 50 38.599 82.446 -4.955 1.00 0.00 H -ATOM 3397 HZ3 LYS B 50 39.420 83.931 -4.844 1.00 0.00 H -ATOM 3398 N ALA B 51 32.938 84.922 0.413 1.00 32.19 N -ATOM 3399 CA ALA B 51 31.630 85.537 0.214 1.00 37.83 C -ATOM 3400 C ALA B 51 31.563 86.947 -0.302 1.00 38.92 C -ATOM 3401 O ALA B 51 30.707 87.245 -1.122 1.00 42.52 O -ATOM 3402 CB ALA B 51 30.821 85.558 1.490 1.00 38.60 C -ATOM 3403 H ALA B 51 33.081 84.368 1.212 1.00 0.00 H -ATOM 3404 N GLY B 52 32.424 87.845 0.156 1.00 42.69 N -ATOM 3405 CA GLY B 52 32.319 89.220 -0.300 1.00 46.78 C -ATOM 3406 C GLY B 52 33.259 89.576 -1.429 1.00 49.20 C -ATOM 3407 O GLY B 52 33.360 90.750 -1.768 1.00 50.06 O -ATOM 3408 H GLY B 52 33.134 87.578 0.777 1.00 0.00 H -ATOM 3409 N ILE B 53 34.026 88.617 -1.941 1.00 51.09 N -ATOM 3410 CA ILE B 53 34.970 88.919 -2.994 1.00 51.97 C -ATOM 3411 C ILE B 53 34.332 88.598 -4.322 1.00 57.38 C -ATOM 3412 O ILE B 53 34.703 89.215 -5.322 1.00 60.89 O -ATOM 3413 CB ILE B 53 36.255 88.091 -2.798 1.00 48.50 C -ATOM 3414 CG1 ILE B 53 36.894 88.473 -1.483 1.00 47.85 C -ATOM 3415 CG2 ILE B 53 37.259 88.363 -3.907 1.00 50.36 C -ATOM 3416 CD1 ILE B 53 38.017 87.509 -1.071 1.00 51.00 C -ATOM 3417 H ILE B 53 33.897 87.688 -1.671 1.00 0.00 H -ATOM 3418 N ALA B 54 33.426 87.617 -4.321 1.00 62.77 N -ATOM 3419 CA ALA B 54 32.790 87.158 -5.542 1.00 68.33 C -ATOM 3420 C ALA B 54 31.716 88.104 -6.081 1.00 70.96 C -ATOM 3421 O ALA B 54 30.960 88.659 -5.279 1.00 74.65 O -ATOM 3422 CB ALA B 54 32.165 85.787 -5.299 1.00 64.22 C -ATOM 3423 H ALA B 54 33.064 87.274 -3.486 1.00 0.00 H -ATOM 3424 N HIS B 55 31.675 88.296 -7.300 1.00 74.07 N -ATOM 3425 N ASP B 68 21.955 87.885 -2.968 1.00126.88 N -ATOM 3426 CA ASP B 68 23.091 88.337 -2.204 1.00126.66 C -ATOM 3427 C ASP B 68 23.342 87.204 -1.202 1.00126.56 C -ATOM 3428 O ASP B 68 23.063 86.054 -1.549 1.00125.81 O -ATOM 3429 CB ASP B 68 22.742 89.685 -1.524 1.00126.94 C -ATOM 3430 CG ASP B 68 21.680 89.665 -0.426 1.00127.44 C -ATOM 3431 OD1 ASP B 68 20.532 89.306 -0.695 1.00127.47 O -ATOM 3432 OD2 ASP B 68 22.023 90.007 0.706 1.00127.33 O -ATOM 3433 N GLN B 69 23.829 87.472 0.013 1.00125.74 N -ATOM 3434 CA GLN B 69 24.090 86.462 1.033 1.00122.52 C -ATOM 3435 C GLN B 69 22.771 85.942 1.587 1.00118.88 C -ATOM 3436 O GLN B 69 22.416 84.797 1.303 1.00118.54 O -ATOM 3437 CB GLN B 69 24.940 87.102 2.121 1.00124.03 C -ATOM 3438 CG GLN B 69 26.290 87.523 1.548 1.00125.57 C -ATOM 3439 CD GLN B 69 26.830 88.805 2.149 1.00126.59 C -ATOM 3440 OE1 GLN B 69 27.599 88.806 3.104 1.00128.28 O -ATOM 3441 NE2 GLN B 69 26.482 89.964 1.621 1.00127.31 N -ATOM 3442 H GLN B 69 24.021 88.393 0.264 1.00 0.00 H -ATOM 3443 HE21 GLN B 69 26.822 90.746 2.104 1.00 0.00 H -ATOM 3444 HE22 GLN B 69 25.945 90.026 0.813 1.00 0.00 H -ATOM 3445 N VAL B 70 22.031 86.858 2.245 1.00114.63 N -ATOM 3446 CA VAL B 70 20.700 86.641 2.832 1.00109.52 C -ATOM 3447 C VAL B 70 19.849 85.692 1.998 1.00106.31 C -ATOM 3448 O VAL B 70 19.351 84.685 2.504 1.00107.21 O -ATOM 3449 CB VAL B 70 19.937 88.002 2.983 1.00109.81 C -ATOM 3450 CG1 VAL B 70 18.579 87.792 3.650 1.00108.46 C -ATOM 3451 CG2 VAL B 70 20.759 88.968 3.822 1.00109.25 C -ATOM 3452 H VAL B 70 22.452 87.722 2.408 1.00 0.00 H -ATOM 3453 N LYS B 71 19.675 86.050 0.726 1.00100.83 N -ATOM 3454 CA LYS B 71 18.974 85.216 -0.219 1.00 92.56 C -ATOM 3455 C LYS B 71 19.827 85.217 -1.472 1.00 86.55 C -ATOM 3456 O LYS B 71 20.318 86.280 -1.879 1.00 87.26 O -ATOM 3457 CB LYS B 71 17.593 85.786 -0.537 1.00 92.57 C -ATOM 3458 CG LYS B 71 16.637 84.701 -1.021 1.00 92.15 C -ATOM 3459 CD LYS B 71 16.357 83.791 0.162 1.00 90.26 C -ATOM 3460 CE LYS B 71 15.606 82.547 -0.240 1.00 91.32 C -ATOM 3461 NZ LYS B 71 15.576 81.651 0.897 1.00 90.66 N -ATOM 3462 H LYS B 71 20.042 86.892 0.405 1.00 0.00 H -ATOM 3463 HZ1 LYS B 71 15.109 82.122 1.698 1.00 0.00 H -ATOM 3464 HZ2 LYS B 71 15.058 80.784 0.653 1.00 0.00 H -ATOM 3465 HZ3 LYS B 71 16.550 81.406 1.165 1.00 0.00 H -ATOM 3466 N LYS B 72 20.022 84.015 -2.006 1.00 78.77 N -ATOM 3467 CA LYS B 72 20.731 83.631 -3.226 1.00 70.32 C -ATOM 3468 C LYS B 72 21.746 82.610 -2.788 1.00 63.02 C -ATOM 3469 O LYS B 72 21.549 81.446 -3.132 1.00 62.82 O -ATOM 3470 CB LYS B 72 21.559 84.701 -3.960 1.00 73.77 C -ATOM 3471 CG LYS B 72 22.075 84.336 -5.362 1.00 76.22 C -ATOM 3472 CD LYS B 72 20.930 84.268 -6.369 1.00 80.80 C -ATOM 3473 CE LYS B 72 21.426 84.079 -7.800 1.00 84.33 C -ATOM 3474 NZ LYS B 72 21.978 82.754 -8.012 1.00 86.43 N -ATOM 3475 H LYS B 72 19.622 83.283 -1.500 1.00 0.00 H -ATOM 3476 HZ1 LYS B 72 21.248 82.040 -7.813 1.00 0.00 H -ATOM 3477 HZ2 LYS B 72 22.286 82.666 -9.001 1.00 0.00 H -ATOM 3478 HZ3 LYS B 72 22.788 82.612 -7.377 1.00 0.00 H -ATOM 3479 N LEU B 73 22.754 82.934 -1.980 1.00 52.68 N -ATOM 3480 CA LEU B 73 23.742 81.937 -1.598 1.00 48.40 C -ATOM 3481 C LEU B 73 23.106 80.720 -0.931 1.00 45.73 C -ATOM 3482 O LEU B 73 23.511 79.576 -1.152 1.00 44.13 O -ATOM 3483 CB LEU B 73 24.772 82.572 -0.665 1.00 48.59 C -ATOM 3484 CG LEU B 73 25.898 81.727 -0.053 1.00 48.62 C -ATOM 3485 CD1 LEU B 73 26.604 80.866 -1.089 1.00 53.26 C -ATOM 3486 CD2 LEU B 73 26.908 82.671 0.547 1.00 50.92 C -ATOM 3487 H LEU B 73 22.837 83.853 -1.639 1.00 0.00 H -ATOM 3488 N ASP B 74 22.044 80.926 -0.162 1.00 43.90 N -ATOM 3489 CA ASP B 74 21.329 79.809 0.436 1.00 44.07 C -ATOM 3490 C ASP B 74 20.567 78.954 -0.580 1.00 41.44 C -ATOM 3491 O ASP B 74 20.453 77.733 -0.435 1.00 45.39 O -ATOM 3492 CB ASP B 74 20.385 80.351 1.506 1.00 40.49 C -ATOM 3493 CG ASP B 74 19.303 81.331 1.098 1.00 38.48 C -ATOM 3494 OD1 ASP B 74 19.258 81.809 -0.035 1.00 39.85 O -ATOM 3495 OD2 ASP B 74 18.482 81.612 1.958 1.00 45.49 O -ATOM 3496 H ASP B 74 21.843 81.848 0.101 1.00 0.00 H -ATOM 3497 N VAL B 75 20.111 79.567 -1.672 1.00 37.66 N -ATOM 3498 CA VAL B 75 19.425 78.839 -2.731 1.00 32.17 C -ATOM 3499 C VAL B 75 20.487 77.970 -3.407 1.00 31.23 C -ATOM 3500 O VAL B 75 20.299 76.755 -3.545 1.00 33.77 O -ATOM 3501 CB VAL B 75 18.788 79.859 -3.696 1.00 34.09 C -ATOM 3502 CG1 VAL B 75 18.128 79.180 -4.884 1.00 30.24 C -ATOM 3503 CG2 VAL B 75 17.734 80.642 -2.922 1.00 28.96 C -ATOM 3504 H VAL B 75 20.331 80.508 -1.806 1.00 0.00 H -ATOM 3505 N LEU B 76 21.652 78.532 -3.737 1.00 23.30 N -ATOM 3506 CA LEU B 76 22.723 77.750 -4.326 1.00 22.52 C -ATOM 3507 C LEU B 76 23.176 76.623 -3.394 1.00 21.70 C -ATOM 3508 O LEU B 76 23.417 75.505 -3.860 1.00 18.93 O -ATOM 3509 CB LEU B 76 23.898 78.664 -4.658 1.00 23.12 C -ATOM 3510 CG LEU B 76 23.735 79.749 -5.735 1.00 28.04 C -ATOM 3511 CD1 LEU B 76 24.996 80.576 -5.785 1.00 33.12 C -ATOM 3512 CD2 LEU B 76 23.509 79.143 -7.105 1.00 31.12 C -ATOM 3513 H LEU B 76 21.787 79.489 -3.576 1.00 0.00 H -ATOM 3514 N SER B 77 23.262 76.841 -2.080 1.00 19.15 N -ATOM 3515 CA SER B 77 23.601 75.768 -1.145 1.00 24.95 C -ATOM 3516 C SER B 77 22.544 74.661 -1.188 1.00 26.46 C -ATOM 3517 O SER B 77 22.881 73.476 -1.207 1.00 26.54 O -ATOM 3518 CB SER B 77 23.672 76.292 0.269 1.00 18.99 C -ATOM 3519 OG SER B 77 24.593 77.363 0.343 1.00 32.88 O -ATOM 3520 H SER B 77 23.123 77.746 -1.743 1.00 0.00 H -ATOM 3521 HG SER B 77 24.337 78.077 -0.250 1.00 0.00 H -ATOM 3522 N ASN B 78 21.264 75.051 -1.268 1.00 25.72 N -ATOM 3523 CA ASN B 78 20.124 74.147 -1.311 1.00 22.01 C -ATOM 3524 C ASN B 78 20.251 73.257 -2.520 1.00 19.72 C -ATOM 3525 O ASN B 78 20.152 72.039 -2.401 1.00 22.77 O -ATOM 3526 CB ASN B 78 18.836 74.971 -1.377 1.00 25.30 C -ATOM 3527 CG ASN B 78 17.538 74.195 -1.556 1.00 25.33 C -ATOM 3528 OD1 ASN B 78 17.109 73.416 -0.723 1.00 23.13 O -ATOM 3529 ND2 ASN B 78 16.792 74.407 -2.621 1.00 27.86 N -ATOM 3530 H ASN B 78 21.083 76.015 -1.311 1.00 0.00 H -ATOM 3531 HD21 ASN B 78 15.968 73.884 -2.676 1.00 0.00 H -ATOM 3532 HD22 ASN B 78 17.077 75.072 -3.280 1.00 0.00 H -ATOM 3533 N ASP B 79 20.547 73.826 -3.678 1.00 20.03 N -ATOM 3534 CA ASP B 79 20.701 73.018 -4.867 1.00 27.35 C -ATOM 3535 C ASP B 79 21.847 72.041 -4.800 1.00 29.26 C -ATOM 3536 O ASP B 79 21.713 70.886 -5.217 1.00 34.67 O -ATOM 3537 CB ASP B 79 20.907 73.894 -6.085 1.00 35.17 C -ATOM 3538 CG ASP B 79 19.634 74.541 -6.623 1.00 44.47 C -ATOM 3539 OD1 ASP B 79 18.567 74.452 -5.999 1.00 47.17 O -ATOM 3540 OD2 ASP B 79 19.730 75.141 -7.694 1.00 51.11 O -ATOM 3541 H ASP B 79 20.670 74.800 -3.722 1.00 0.00 H -ATOM 3542 N LEU B 80 22.984 72.489 -4.291 1.00 28.54 N -ATOM 3543 CA LEU B 80 24.113 71.609 -4.156 1.00 27.10 C -ATOM 3544 C LEU B 80 23.812 70.475 -3.175 1.00 27.09 C -ATOM 3545 O LEU B 80 24.071 69.327 -3.531 1.00 28.95 O -ATOM 3546 CB LEU B 80 25.281 72.438 -3.699 1.00 31.44 C -ATOM 3547 CG LEU B 80 26.588 71.728 -3.421 1.00 29.13 C -ATOM 3548 CD1 LEU B 80 27.257 71.250 -4.694 1.00 27.43 C -ATOM 3549 CD2 LEU B 80 27.449 72.705 -2.661 1.00 32.82 C -ATOM 3550 H LEU B 80 23.053 73.427 -4.002 1.00 0.00 H -ATOM 3551 N VAL B 81 23.250 70.685 -1.969 1.00 29.34 N -ATOM 3552 CA VAL B 81 22.987 69.590 -1.021 1.00 23.70 C -ATOM 3553 C VAL B 81 21.982 68.599 -1.617 1.00 25.62 C -ATOM 3554 O VAL B 81 22.188 67.388 -1.470 1.00 24.83 O -ATOM 3555 CB VAL B 81 22.433 70.113 0.334 1.00 22.59 C -ATOM 3556 CG1 VAL B 81 22.277 68.926 1.262 1.00 18.91 C -ATOM 3557 CG2 VAL B 81 23.379 71.102 1.016 1.00 21.21 C -ATOM 3558 H VAL B 81 23.014 71.603 -1.717 1.00 0.00 H -ATOM 3559 N ILE B 82 20.929 69.062 -2.315 1.00 19.55 N -ATOM 3560 CA ILE B 82 19.971 68.181 -2.990 1.00 24.03 C -ATOM 3561 C ILE B 82 20.703 67.345 -4.054 1.00 24.29 C -ATOM 3562 O ILE B 82 20.616 66.113 -4.012 1.00 29.91 O -ATOM 3563 CB ILE B 82 18.779 69.027 -3.656 1.00 25.98 C -ATOM 3564 CG1 ILE B 82 17.840 69.545 -2.573 1.00 18.57 C -ATOM 3565 CG2 ILE B 82 17.925 68.171 -4.593 1.00 24.68 C -ATOM 3566 CD1 ILE B 82 16.680 70.440 -3.065 1.00 28.04 C -ATOM 3567 H ILE B 82 20.789 70.032 -2.336 1.00 0.00 H -ATOM 3568 N ASN B 83 21.463 67.920 -4.990 1.00 22.46 N -ATOM 3569 CA ASN B 83 22.157 67.135 -6.000 1.00 24.25 C -ATOM 3570 C ASN B 83 23.095 66.110 -5.435 1.00 26.49 C -ATOM 3571 O ASN B 83 23.021 64.959 -5.868 1.00 31.47 O -ATOM 3572 CB ASN B 83 22.982 67.981 -6.935 1.00 27.02 C -ATOM 3573 CG ASN B 83 22.095 68.575 -8.003 1.00 39.49 C -ATOM 3574 OD1 ASN B 83 21.328 67.889 -8.679 1.00 53.25 O -ATOM 3575 ND2 ASN B 83 22.123 69.882 -8.179 1.00 49.58 N -ATOM 3576 H ASN B 83 21.552 68.898 -4.980 1.00 0.00 H -ATOM 3577 HD21 ASN B 83 21.563 70.262 -8.882 1.00 0.00 H -ATOM 3578 HD22 ASN B 83 22.722 70.398 -7.595 1.00 0.00 H -ATOM 3579 N VAL B 84 23.914 66.423 -4.422 1.00 27.49 N -ATOM 3580 CA VAL B 84 24.824 65.416 -3.902 1.00 27.13 C -ATOM 3581 C VAL B 84 24.084 64.350 -3.130 1.00 27.50 C -ATOM 3582 O VAL B 84 24.495 63.191 -3.203 1.00 32.98 O -ATOM 3583 CB VAL B 84 25.959 65.995 -2.975 1.00 25.96 C -ATOM 3584 CG1 VAL B 84 26.852 66.846 -3.872 1.00 22.12 C -ATOM 3585 CG2 VAL B 84 25.446 66.798 -1.791 1.00 27.68 C -ATOM 3586 H VAL B 84 23.898 67.328 -4.044 1.00 0.00 H -ATOM 3587 N LEU B 85 22.999 64.663 -2.416 1.00 29.27 N -ATOM 3588 CA LEU B 85 22.261 63.630 -1.705 1.00 27.74 C -ATOM 3589 C LEU B 85 21.563 62.699 -2.672 1.00 27.17 C -ATOM 3590 O LEU B 85 21.681 61.484 -2.546 1.00 28.45 O -ATOM 3591 CB LEU B 85 21.267 64.281 -0.758 1.00 26.86 C -ATOM 3592 CG LEU B 85 21.898 64.827 0.519 1.00 22.58 C -ATOM 3593 CD1 LEU B 85 20.839 65.479 1.382 1.00 24.83 C -ATOM 3594 CD2 LEU B 85 22.574 63.683 1.269 1.00 21.44 C -ATOM 3595 H LEU B 85 22.717 65.600 -2.349 1.00 0.00 H -ATOM 3596 N LYS B 86 20.933 63.214 -3.719 1.00 27.35 N -ATOM 3597 CA LYS B 86 20.368 62.362 -4.751 1.00 31.22 C -ATOM 3598 C LYS B 86 21.451 61.467 -5.338 1.00 33.82 C -ATOM 3599 O LYS B 86 21.237 60.258 -5.431 1.00 37.19 O -ATOM 3600 CB LYS B 86 19.791 63.163 -5.880 1.00 30.27 C -ATOM 3601 CG LYS B 86 18.479 63.836 -5.592 1.00 29.61 C -ATOM 3602 CD LYS B 86 18.216 64.564 -6.903 1.00 41.01 C -ATOM 3603 CE LYS B 86 16.840 65.199 -6.992 1.00 41.46 C -ATOM 3604 NZ LYS B 86 15.825 64.165 -7.003 1.00 53.11 N -ATOM 3605 H LYS B 86 20.896 64.189 -3.800 1.00 0.00 H -ATOM 3606 HZ1 LYS B 86 15.999 63.537 -7.813 1.00 0.00 H -ATOM 3607 HZ2 LYS B 86 15.873 63.613 -6.123 1.00 0.00 H -ATOM 3608 HZ3 LYS B 86 14.882 64.594 -7.093 1.00 0.00 H -ATOM 3609 N SER B 87 22.646 61.971 -5.640 1.00 34.19 N -ATOM 3610 CA SER B 87 23.688 61.128 -6.201 1.00 35.78 C -ATOM 3611 C SER B 87 24.439 60.185 -5.264 1.00 34.35 C -ATOM 3612 O SER B 87 25.310 59.419 -5.701 1.00 32.68 O -ATOM 3613 CB SER B 87 24.640 62.057 -6.928 1.00 42.53 C -ATOM 3614 OG SER B 87 23.912 62.618 -8.022 1.00 48.61 O -ATOM 3615 H SER B 87 22.837 62.928 -5.542 1.00 0.00 H -ATOM 3616 HG SER B 87 23.851 61.890 -8.656 1.00 0.00 H -ATOM 3617 N SER B 88 24.103 60.146 -3.977 1.00 33.44 N -ATOM 3618 CA SER B 88 24.749 59.194 -3.108 1.00 35.28 C -ATOM 3619 C SER B 88 24.097 57.830 -3.216 1.00 35.38 C -ATOM 3620 O SER B 88 24.634 56.887 -2.633 1.00 41.79 O -ATOM 3621 CB SER B 88 24.681 59.677 -1.665 1.00 31.94 C -ATOM 3622 OG SER B 88 23.356 59.957 -1.251 1.00 31.36 O -ATOM 3623 H SER B 88 23.441 60.752 -3.579 1.00 0.00 H -ATOM 3624 HG SER B 88 22.854 59.157 -1.077 1.00 0.00 H -ATOM 3625 N PHE B 89 22.954 57.687 -3.918 1.00 35.44 N -ATOM 3626 CA PHE B 89 22.196 56.435 -4.014 1.00 30.56 C -ATOM 3627 C PHE B 89 21.867 55.894 -2.618 1.00 30.37 C -ATOM 3628 O PHE B 89 21.750 54.689 -2.404 1.00 32.26 O -ATOM 3629 CB PHE B 89 22.980 55.373 -4.807 1.00 30.87 C -ATOM 3630 CG PHE B 89 23.278 55.764 -6.242 1.00 33.02 C -ATOM 3631 CD1 PHE B 89 22.274 55.802 -7.173 1.00 37.83 C -ATOM 3632 CD2 PHE B 89 24.560 56.090 -6.613 1.00 36.42 C -ATOM 3633 CE1 PHE B 89 22.560 56.169 -8.470 1.00 39.75 C -ATOM 3634 CE2 PHE B 89 24.841 56.453 -7.908 1.00 39.72 C -ATOM 3635 CZ PHE B 89 23.840 56.494 -8.844 1.00 41.16 C -ATOM 3636 H PHE B 89 22.557 58.466 -4.365 1.00 0.00 H -ATOM 3637 N ALA B 90 21.632 56.806 -1.659 1.00 26.38 N -ATOM 3638 CA ALA B 90 21.353 56.442 -0.280 1.00 20.74 C -ATOM 3639 C ALA B 90 20.103 57.099 0.276 1.00 19.74 C -ATOM 3640 O ALA B 90 19.735 56.831 1.419 1.00 22.96 O -ATOM 3641 CB ALA B 90 22.517 56.827 0.635 1.00 18.14 C -ATOM 3642 H ALA B 90 21.493 57.723 -1.978 1.00 0.00 H -ATOM 3643 N THR B 91 19.341 57.890 -0.459 1.00 20.50 N -ATOM 3644 CA THR B 91 18.193 58.604 0.078 1.00 25.39 C -ATOM 3645 C THR B 91 16.949 58.334 -0.752 1.00 25.98 C -ATOM 3646 O THR B 91 17.079 57.938 -1.914 1.00 24.79 O -ATOM 3647 CB THR B 91 18.443 60.145 0.086 1.00 24.69 C -ATOM 3648 OG1 THR B 91 18.821 60.535 -1.239 1.00 17.72 O -ATOM 3649 CG2 THR B 91 19.482 60.548 1.101 1.00 24.65 C -ATOM 3650 H THR B 91 19.466 57.916 -1.427 1.00 0.00 H -ATOM 3651 HG1 THR B 91 18.060 60.436 -1.824 1.00 0.00 H -ATOM 3652 N CYS B 92 15.757 58.588 -0.231 1.00 26.17 N -ATOM 3653 CA CYS B 92 14.535 58.505 -1.007 1.00 28.42 C -ATOM 3654 C CYS B 92 13.653 59.739 -0.826 1.00 28.54 C -ATOM 3655 O CYS B 92 12.979 60.140 -1.780 1.00 27.62 O -ATOM 3656 CB CYS B 92 13.773 57.245 -0.617 1.00 24.08 C -ATOM 3657 SG CYS B 92 13.749 56.890 1.157 1.00 38.43 S -ATOM 3658 H CYS B 92 15.673 58.788 0.717 1.00 0.00 H -ATOM 3659 N VAL B 93 13.681 60.405 0.339 1.00 26.70 N -ATOM 3660 CA VAL B 93 12.861 61.576 0.639 1.00 29.33 C -ATOM 3661 C VAL B 93 13.802 62.628 1.230 1.00 31.17 C -ATOM 3662 O VAL B 93 14.613 62.296 2.101 1.00 32.09 O -ATOM 3663 CB VAL B 93 11.760 61.235 1.689 1.00 30.83 C -ATOM 3664 CG1 VAL B 93 10.897 62.452 2.008 1.00 30.63 C -ATOM 3665 CG2 VAL B 93 10.848 60.162 1.145 1.00 32.16 C -ATOM 3666 H VAL B 93 14.323 60.147 1.033 1.00 0.00 H -ATOM 3667 N LEU B 94 13.736 63.881 0.789 1.00 30.96 N -ATOM 3668 CA LEU B 94 14.563 64.963 1.301 1.00 31.54 C -ATOM 3669 C LEU B 94 13.663 66.121 1.737 1.00 29.98 C -ATOM 3670 O LEU B 94 12.802 66.536 0.957 1.00 32.02 O -ATOM 3671 CB LEU B 94 15.527 65.466 0.208 1.00 27.94 C -ATOM 3672 CG LEU B 94 16.378 64.508 -0.632 1.00 25.09 C -ATOM 3673 CD1 LEU B 94 17.216 65.302 -1.615 1.00 23.93 C -ATOM 3674 CD2 LEU B 94 17.299 63.701 0.262 1.00 25.67 C -ATOM 3675 H LEU B 94 13.089 64.103 0.090 1.00 0.00 H -ATOM 3676 N VAL B 95 13.757 66.648 2.952 1.00 27.92 N -ATOM 3677 CA VAL B 95 12.990 67.812 3.376 1.00 27.31 C -ATOM 3678 C VAL B 95 14.011 68.917 3.503 1.00 30.05 C -ATOM 3679 O VAL B 95 15.082 68.700 4.070 1.00 33.07 O -ATOM 3680 CB VAL B 95 12.317 67.583 4.745 1.00 26.41 C -ATOM 3681 CG1 VAL B 95 11.656 68.849 5.290 1.00 21.62 C -ATOM 3682 CG2 VAL B 95 11.247 66.537 4.559 1.00 26.43 C -ATOM 3683 H VAL B 95 14.415 66.273 3.572 1.00 0.00 H -ATOM 3684 N THR B 96 13.721 70.091 2.990 1.00 33.22 N -ATOM 3685 CA THR B 96 14.599 71.240 3.085 1.00 35.50 C -ATOM 3686 C THR B 96 13.871 72.371 3.773 1.00 35.59 C -ATOM 3687 O THR B 96 12.643 72.411 3.736 1.00 43.19 O -ATOM 3688 CB THR B 96 14.996 71.774 1.721 1.00 32.77 C -ATOM 3689 OG1 THR B 96 15.265 70.675 0.873 1.00 48.62 O -ATOM 3690 CG2 THR B 96 16.173 72.698 1.836 1.00 32.90 C -ATOM 3691 H THR B 96 12.884 70.173 2.501 1.00 0.00 H -ATOM 3692 HG1 THR B 96 15.954 70.144 1.281 1.00 0.00 H -ATOM 3693 N GLU B 97 14.562 73.323 4.377 1.00 34.26 N -ATOM 3694 CA GLU B 97 13.905 74.544 4.798 1.00 37.26 C -ATOM 3695 C GLU B 97 13.321 75.263 3.567 1.00 38.64 C -ATOM 3696 O GLU B 97 12.183 75.715 3.589 1.00 39.17 O -ATOM 3697 CB GLU B 97 14.934 75.416 5.520 1.00 42.18 C -ATOM 3698 CG GLU B 97 14.707 76.949 5.531 1.00 51.29 C -ATOM 3699 CD GLU B 97 14.513 77.620 6.891 1.00 56.78 C -ATOM 3700 OE1 GLU B 97 15.208 77.285 7.858 1.00 60.08 O -ATOM 3701 OE2 GLU B 97 13.662 78.507 6.970 1.00 61.11 O -ATOM 3702 H GLU B 97 15.503 73.134 4.594 1.00 0.00 H -ATOM 3703 N GLU B 98 14.071 75.321 2.460 1.00 43.26 N -ATOM 3704 CA GLU B 98 13.699 76.050 1.245 1.00 47.56 C -ATOM 3705 C GLU B 98 12.522 75.509 0.440 1.00 48.72 C -ATOM 3706 O GLU B 98 11.817 76.257 -0.234 1.00 50.64 O -ATOM 3707 CB GLU B 98 14.887 76.124 0.281 1.00 51.49 C -ATOM 3708 CG GLU B 98 16.248 76.556 0.820 1.00 56.43 C -ATOM 3709 CD GLU B 98 16.320 77.993 1.282 1.00 59.93 C -ATOM 3710 OE1 GLU B 98 16.146 78.885 0.450 1.00 63.96 O -ATOM 3711 OE2 GLU B 98 16.555 78.201 2.471 1.00 60.46 O -ATOM 3712 H GLU B 98 14.920 74.844 2.467 1.00 0.00 H -ATOM 3713 N ASP B 99 12.303 74.201 0.426 1.00 51.55 N -ATOM 3714 CA ASP B 99 11.254 73.619 -0.385 1.00 54.02 C -ATOM 3715 C ASP B 99 9.981 73.408 0.413 1.00 54.48 C -ATOM 3716 O ASP B 99 9.986 72.853 1.519 1.00 53.23 O -ATOM 3717 CB ASP B 99 11.755 72.297 -0.966 1.00 57.09 C -ATOM 3718 CG ASP B 99 12.911 72.501 -1.934 1.00 58.83 C -ATOM 3719 OD1 ASP B 99 14.065 72.522 -1.497 1.00 61.32 O -ATOM 3720 OD2 ASP B 99 12.644 72.642 -3.126 1.00 62.24 O -ATOM 3721 H ASP B 99 12.793 73.623 1.035 1.00 0.00 H -ATOM 3722 N LYS B 100 8.871 73.881 -0.150 1.00 56.41 N -ATOM 3723 CA LYS B 100 7.576 73.732 0.491 1.00 59.70 C -ATOM 3724 C LYS B 100 7.212 72.272 0.683 1.00 57.34 C -ATOM 3725 O LYS B 100 6.892 71.871 1.802 1.00 56.63 O -ATOM 3726 CB LYS B 100 6.496 74.435 -0.331 1.00 65.29 C -ATOM 3727 CG LYS B 100 6.585 75.942 -0.126 1.00 78.75 C -ATOM 3728 CD LYS B 100 5.377 76.706 -0.657 1.00 88.08 C -ATOM 3729 CE LYS B 100 5.487 78.158 -0.192 1.00 94.09 C -ATOM 3730 NZ LYS B 100 4.335 78.946 -0.583 1.00 95.05 N -ATOM 3731 H LYS B 100 8.963 74.410 -0.968 1.00 0.00 H -ATOM 3732 HZ1 LYS B 100 3.474 78.517 -0.189 1.00 0.00 H -ATOM 3733 HZ2 LYS B 100 4.440 79.915 -0.218 1.00 0.00 H -ATOM 3734 HZ3 LYS B 100 4.274 78.969 -1.620 1.00 0.00 H -ATOM 3735 N ASN B 101 7.343 71.464 -0.364 1.00 55.40 N -ATOM 3736 CA ASN B 101 7.052 70.042 -0.296 1.00 53.39 C -ATOM 3737 C ASN B 101 8.349 69.267 -0.269 1.00 50.98 C -ATOM 3738 O ASN B 101 9.378 69.807 -0.685 1.00 50.19 O -ATOM 3739 CB ASN B 101 6.240 69.591 -1.509 1.00 57.80 C -ATOM 3740 CG ASN B 101 4.820 70.130 -1.519 1.00 58.25 C -ATOM 3741 OD1 ASN B 101 4.501 71.058 -2.252 1.00 59.09 O -ATOM 3742 ND2 ASN B 101 3.900 69.637 -0.710 1.00 59.96 N -ATOM 3743 H ASN B 101 7.725 71.809 -1.190 1.00 0.00 H -ATOM 3744 HD21 ASN B 101 3.016 70.039 -0.803 1.00 0.00 H -ATOM 3745 HD22 ASN B 101 4.125 68.935 -0.070 1.00 0.00 H -ATOM 3746 N ALA B 102 8.293 68.017 0.193 1.00 46.85 N -ATOM 3747 CA ALA B 102 9.452 67.145 0.274 1.00 44.42 C -ATOM 3748 C ALA B 102 9.884 66.622 -1.089 1.00 42.06 C -ATOM 3749 O ALA B 102 9.026 66.353 -1.932 1.00 46.17 O -ATOM 3750 CB ALA B 102 9.146 65.945 1.155 1.00 42.66 C -ATOM 3751 H ALA B 102 7.431 67.624 0.407 1.00 0.00 H -ATOM 3752 N ILE B 103 11.178 66.466 -1.346 1.00 37.37 N -ATOM 3753 CA ILE B 103 11.671 65.971 -2.623 1.00 35.30 C -ATOM 3754 C ILE B 103 11.768 64.453 -2.576 1.00 32.47 C -ATOM 3755 O ILE B 103 12.289 63.876 -1.622 1.00 33.69 O -ATOM 3756 CB ILE B 103 13.063 66.582 -2.933 1.00 36.46 C -ATOM 3757 CG1 ILE B 103 13.044 68.119 -2.864 1.00 37.75 C -ATOM 3758 CG2 ILE B 103 13.481 66.139 -4.327 1.00 38.24 C -ATOM 3759 CD1 ILE B 103 13.505 68.753 -1.509 1.00 40.46 C -ATOM 3760 H ILE B 103 11.813 66.698 -0.642 1.00 0.00 H -ATOM 3761 N ILE B 104 11.225 63.774 -3.580 1.00 36.84 N -ATOM 3762 CA ILE B 104 11.273 62.320 -3.667 1.00 35.49 C -ATOM 3763 C ILE B 104 12.296 62.069 -4.764 1.00 38.11 C -ATOM 3764 O ILE B 104 12.363 62.761 -5.789 1.00 37.85 O -ATOM 3765 CB ILE B 104 9.907 61.695 -4.076 1.00 31.46 C -ATOM 3766 CG1 ILE B 104 8.726 62.222 -3.260 1.00 26.65 C -ATOM 3767 CG2 ILE B 104 10.023 60.198 -3.864 1.00 33.48 C -ATOM 3768 CD1 ILE B 104 8.790 62.075 -1.737 1.00 27.00 C -ATOM 3769 H ILE B 104 10.811 64.259 -4.318 1.00 0.00 H -ATOM 3770 N VAL B 105 13.147 61.099 -4.495 1.00 39.44 N -ATOM 3771 CA VAL B 105 14.250 60.810 -5.382 1.00 41.45 C -ATOM 3772 C VAL B 105 13.772 59.905 -6.492 1.00 39.53 C -ATOM 3773 O VAL B 105 12.814 59.163 -6.334 1.00 42.39 O -ATOM 3774 CB VAL B 105 15.391 60.175 -4.526 1.00 41.82 C -ATOM 3775 CG1 VAL B 105 16.627 59.843 -5.362 1.00 39.77 C -ATOM 3776 CG2 VAL B 105 15.791 61.191 -3.443 1.00 40.43 C -ATOM 3777 H VAL B 105 12.975 60.525 -3.720 1.00 0.00 H -ATOM 3778 N GLU B 106 14.434 60.006 -7.634 1.00 42.55 N -ATOM 3779 CA GLU B 106 14.184 59.157 -8.793 1.00 45.32 C -ATOM 3780 C GLU B 106 14.400 57.689 -8.434 1.00 45.49 C -ATOM 3781 O GLU B 106 15.406 57.396 -7.781 1.00 46.90 O -ATOM 3782 CB GLU B 106 15.141 59.422 -9.955 1.00 47.74 C -ATOM 3783 CG GLU B 106 15.217 60.805 -10.576 1.00 53.95 C -ATOM 3784 CD GLU B 106 15.737 61.902 -9.664 1.00 55.63 C -ATOM 3785 OE1 GLU B 106 16.730 61.694 -8.969 1.00 61.48 O -ATOM 3786 OE2 GLU B 106 15.129 62.966 -9.642 1.00 60.13 O -ATOM 3787 H GLU B 106 15.132 60.684 -7.666 1.00 0.00 H -ATOM 3788 N PRO B 107 13.588 56.729 -8.903 1.00 44.73 N -ATOM 3789 CA PRO B 107 13.701 55.304 -8.618 1.00 42.76 C -ATOM 3790 C PRO B 107 15.090 54.706 -8.685 1.00 41.12 C -ATOM 3791 O PRO B 107 15.584 54.124 -7.728 1.00 44.66 O -ATOM 3792 CB PRO B 107 12.745 54.654 -9.593 1.00 42.51 C -ATOM 3793 CG PRO B 107 12.438 55.726 -10.603 1.00 43.91 C -ATOM 3794 CD PRO B 107 12.421 56.965 -9.738 1.00 45.43 C -ATOM 3795 N GLU B 108 15.779 54.902 -9.794 1.00 42.03 N -ATOM 3796 CA GLU B 108 17.128 54.366 -9.952 1.00 45.05 C -ATOM 3797 C GLU B 108 18.195 54.901 -8.991 1.00 44.35 C -ATOM 3798 O GLU B 108 19.258 54.301 -8.811 1.00 43.99 O -ATOM 3799 CB GLU B 108 17.584 54.599 -11.401 1.00 48.80 C -ATOM 3800 CG GLU B 108 17.334 55.979 -12.022 1.00 54.99 C -ATOM 3801 CD GLU B 108 16.013 56.120 -12.771 1.00 60.12 C -ATOM 3802 OE1 GLU B 108 15.922 55.643 -13.910 1.00 62.97 O -ATOM 3803 OE2 GLU B 108 15.089 56.717 -12.218 1.00 56.17 O -ATOM 3804 H GLU B 108 15.351 55.394 -10.515 1.00 0.00 H -ATOM 3805 N LYS B 109 17.897 56.044 -8.379 1.00 42.99 N -ATOM 3806 CA LYS B 109 18.798 56.698 -7.467 1.00 41.15 C -ATOM 3807 C LYS B 109 18.388 56.509 -6.026 1.00 39.43 C -ATOM 3808 O LYS B 109 19.108 56.940 -5.127 1.00 39.07 O -ATOM 3809 CB LYS B 109 18.847 58.177 -7.819 1.00 43.08 C -ATOM 3810 CG LYS B 109 20.003 58.448 -8.757 1.00 48.84 C -ATOM 3811 CD LYS B 109 20.040 59.880 -9.227 1.00 57.66 C -ATOM 3812 CE LYS B 109 19.263 60.002 -10.529 1.00 64.45 C -ATOM 3813 NZ LYS B 109 19.222 61.380 -10.990 1.00 69.98 N -ATOM 3814 H LYS B 109 16.996 56.411 -8.446 1.00 0.00 H -ATOM 3815 HZ1 LYS B 109 18.763 61.972 -10.267 1.00 0.00 H -ATOM 3816 HZ2 LYS B 109 20.187 61.726 -11.163 1.00 0.00 H -ATOM 3817 HZ3 LYS B 109 18.673 61.427 -11.871 1.00 0.00 H -ATOM 3818 N ARG B 110 17.238 55.895 -5.773 1.00 37.43 N -ATOM 3819 CA ARG B 110 16.774 55.787 -4.413 1.00 35.61 C -ATOM 3820 C ARG B 110 17.579 54.849 -3.557 1.00 31.44 C -ATOM 3821 O ARG B 110 18.160 53.878 -4.027 1.00 35.70 O -ATOM 3822 CB ARG B 110 15.337 55.321 -4.359 1.00 37.61 C -ATOM 3823 CG ARG B 110 14.341 56.341 -4.857 1.00 43.18 C -ATOM 3824 CD ARG B 110 12.968 55.708 -4.759 1.00 53.93 C -ATOM 3825 NE ARG B 110 11.902 56.640 -5.091 1.00 61.54 N -ATOM 3826 CZ ARG B 110 10.678 56.236 -5.453 1.00 64.93 C -ATOM 3827 NH1 ARG B 110 10.346 54.946 -5.554 1.00 67.31 N -ATOM 3828 NH2 ARG B 110 9.751 57.152 -5.720 1.00 66.36 N -ATOM 3829 H ARG B 110 16.750 55.418 -6.470 1.00 0.00 H -ATOM 3830 HE ARG B 110 12.081 57.601 -5.038 1.00 0.00 H -ATOM 3831 HH11 ARG B 110 11.015 54.232 -5.348 1.00 0.00 H -ATOM 3832 HH12 ARG B 110 9.413 54.693 -5.811 1.00 0.00 H -ATOM 3833 HH21 ARG B 110 9.980 58.122 -5.647 1.00 0.00 H -ATOM 3834 HH22 ARG B 110 8.827 56.873 -5.981 1.00 0.00 H -ATOM 3835 N GLY B 111 17.533 55.123 -2.268 1.00 26.33 N -ATOM 3836 CA GLY B 111 18.178 54.324 -1.252 1.00 22.73 C -ATOM 3837 C GLY B 111 17.276 54.385 -0.036 1.00 25.80 C -ATOM 3838 O GLY B 111 16.211 55.010 -0.090 1.00 34.02 O -ATOM 3839 H GLY B 111 16.984 55.877 -1.969 1.00 0.00 H -ATOM 3840 N LYS B 112 17.689 53.845 1.105 1.00 23.82 N -ATOM 3841 CA LYS B 112 16.810 53.780 2.256 1.00 27.80 C -ATOM 3842 C LYS B 112 16.658 54.973 3.190 1.00 27.90 C -ATOM 3843 O LYS B 112 15.943 54.848 4.187 1.00 26.98 O -ATOM 3844 CB LYS B 112 17.207 52.545 3.074 1.00 36.35 C -ATOM 3845 CG LYS B 112 18.647 52.445 3.572 1.00 46.70 C -ATOM 3846 CD LYS B 112 18.769 51.189 4.437 1.00 53.51 C -ATOM 3847 CE LYS B 112 20.188 50.906 4.925 1.00 55.71 C -ATOM 3848 NZ LYS B 112 21.029 50.436 3.839 1.00 56.96 N -ATOM 3849 H LYS B 112 18.604 53.524 1.169 1.00 0.00 H -ATOM 3850 HZ1 LYS B 112 21.053 51.163 3.097 1.00 0.00 H -ATOM 3851 HZ2 LYS B 112 21.993 50.262 4.188 1.00 0.00 H -ATOM 3852 HZ3 LYS B 112 20.631 49.556 3.454 1.00 0.00 H -ATOM 3853 N TYR B 113 17.233 56.145 2.929 1.00 26.93 N -ATOM 3854 CA TYR B 113 17.181 57.230 3.897 1.00 25.29 C -ATOM 3855 C TYR B 113 16.396 58.493 3.577 1.00 23.35 C -ATOM 3856 O TYR B 113 16.251 58.943 2.440 1.00 25.24 O -ATOM 3857 CB TYR B 113 18.599 57.663 4.253 1.00 26.09 C -ATOM 3858 CG TYR B 113 19.421 56.603 4.959 1.00 20.35 C -ATOM 3859 CD1 TYR B 113 19.057 56.212 6.224 1.00 22.18 C -ATOM 3860 CD2 TYR B 113 20.507 56.034 4.328 1.00 20.90 C -ATOM 3861 CE1 TYR B 113 19.748 55.205 6.857 1.00 24.77 C -ATOM 3862 CE2 TYR B 113 21.211 55.036 4.958 1.00 21.59 C -ATOM 3863 CZ TYR B 113 20.807 54.611 6.202 1.00 23.99 C -ATOM 3864 OH TYR B 113 21.463 53.545 6.791 1.00 29.96 O -ATOM 3865 H TYR B 113 17.696 56.293 2.083 1.00 0.00 H -ATOM 3866 HH TYR B 113 22.286 53.398 6.325 1.00 0.00 H -ATOM 3867 N VAL B 114 15.949 59.114 4.645 1.00 17.61 N -ATOM 3868 CA VAL B 114 15.178 60.333 4.625 1.00 23.66 C -ATOM 3869 C VAL B 114 16.106 61.372 5.255 1.00 26.01 C -ATOM 3870 O VAL B 114 16.494 61.187 6.410 1.00 23.16 O -ATOM 3871 CB VAL B 114 13.900 60.196 5.492 1.00 25.45 C -ATOM 3872 CG1 VAL B 114 13.131 61.504 5.454 1.00 25.28 C -ATOM 3873 CG2 VAL B 114 13.006 59.081 4.980 1.00 25.19 C -ATOM 3874 H VAL B 114 16.221 58.764 5.516 1.00 0.00 H -ATOM 3875 N VAL B 115 16.512 62.449 4.582 1.00 26.86 N -ATOM 3876 CA VAL B 115 17.351 63.471 5.206 1.00 23.04 C -ATOM 3877 C VAL B 115 16.502 64.729 5.342 1.00 24.42 C -ATOM 3878 O VAL B 115 15.785 65.135 4.415 1.00 24.31 O -ATOM 3879 CB VAL B 115 18.595 63.788 4.340 1.00 22.96 C -ATOM 3880 CG1 VAL B 115 19.559 64.675 5.115 1.00 18.99 C -ATOM 3881 CG2 VAL B 115 19.293 62.493 3.957 1.00 16.68 C -ATOM 3882 H VAL B 115 16.139 62.604 3.687 1.00 0.00 H -ATOM 3883 N CYS B 116 16.543 65.365 6.492 1.00 25.79 N -ATOM 3884 CA CYS B 116 15.826 66.604 6.705 1.00 28.42 C -ATOM 3885 C CYS B 116 16.928 67.609 6.899 1.00 29.54 C -ATOM 3886 O CYS B 116 17.741 67.397 7.802 1.00 33.33 O -ATOM 3887 CB CYS B 116 14.969 66.532 7.959 1.00 30.73 C -ATOM 3888 SG CYS B 116 13.528 65.461 7.755 1.00 35.26 S -ATOM 3889 H CYS B 116 17.101 65.017 7.215 1.00 0.00 H -ATOM 3890 N PHE B 117 17.033 68.674 6.113 1.00 29.34 N -ATOM 3891 CA PHE B 117 18.139 69.584 6.265 1.00 24.83 C -ATOM 3892 C PHE B 117 17.832 71.059 6.106 1.00 24.81 C -ATOM 3893 O PHE B 117 16.959 71.508 5.346 1.00 21.83 O -ATOM 3894 CB PHE B 117 19.226 69.201 5.273 1.00 21.11 C -ATOM 3895 CG PHE B 117 18.812 69.315 3.813 1.00 18.09 C -ATOM 3896 CD1 PHE B 117 18.987 70.501 3.133 1.00 20.62 C -ATOM 3897 CD2 PHE B 117 18.324 68.206 3.157 1.00 23.39 C -ATOM 3898 CE1 PHE B 117 18.709 70.563 1.792 1.00 17.28 C -ATOM 3899 CE2 PHE B 117 18.051 68.271 1.810 1.00 11.38 C -ATOM 3900 CZ PHE B 117 18.252 69.446 1.132 1.00 24.50 C -ATOM 3901 H PHE B 117 16.369 68.870 5.422 1.00 0.00 H -ATOM 3902 N ASP B 118 18.582 71.818 6.879 1.00 22.69 N -ATOM 3903 CA ASP B 118 18.588 73.242 6.713 1.00 26.11 C -ATOM 3904 C ASP B 118 19.911 73.516 6.004 1.00 25.35 C -ATOM 3905 O ASP B 118 20.968 73.352 6.623 1.00 28.31 O -ATOM 3906 CB ASP B 118 18.572 73.930 8.052 1.00 25.41 C -ATOM 3907 CG ASP B 118 18.384 75.441 7.987 1.00 29.42 C -ATOM 3908 OD1 ASP B 118 18.684 76.099 6.986 1.00 34.28 O -ATOM 3909 OD2 ASP B 118 17.941 75.997 8.976 1.00 35.29 O -ATOM 3910 H ASP B 118 19.163 71.409 7.559 1.00 0.00 H -ATOM 3911 N PRO B 119 19.938 73.944 4.736 1.00 24.69 N -ATOM 3912 CA PRO B 119 21.155 74.153 3.985 1.00 20.85 C -ATOM 3913 C PRO B 119 22.041 75.272 4.495 1.00 20.54 C -ATOM 3914 O PRO B 119 23.253 75.078 4.431 1.00 23.67 O -ATOM 3915 CB PRO B 119 20.692 74.372 2.562 1.00 17.10 C -ATOM 3916 CG PRO B 119 19.390 75.088 2.758 1.00 20.38 C -ATOM 3917 CD PRO B 119 18.782 74.337 3.940 1.00 24.82 C -ATOM 3918 N LEU B 120 21.539 76.407 4.997 1.00 18.93 N -ATOM 3919 CA LEU B 120 22.387 77.479 5.477 1.00 19.91 C -ATOM 3920 C LEU B 120 21.636 78.326 6.496 1.00 20.72 C -ATOM 3921 O LEU B 120 21.014 79.365 6.256 1.00 25.57 O -ATOM 3922 CB LEU B 120 22.857 78.317 4.264 1.00 19.40 C -ATOM 3923 CG LEU B 120 24.134 79.161 4.402 1.00 21.47 C -ATOM 3924 CD1 LEU B 120 25.278 78.332 4.948 1.00 17.82 C -ATOM 3925 CD2 LEU B 120 24.536 79.670 3.034 1.00 16.08 C -ATOM 3926 H LEU B 120 20.583 76.594 5.008 1.00 0.00 H -ATOM 3927 N ASP B 121 21.684 77.806 7.700 1.00 24.33 N -ATOM 3928 CA ASP B 121 21.042 78.423 8.853 1.00 30.87 C -ATOM 3929 C ASP B 121 21.550 79.842 9.082 1.00 31.20 C -ATOM 3930 O ASP B 121 22.758 79.913 9.312 1.00 35.33 O -ATOM 3931 CB ASP B 121 21.324 77.515 10.088 1.00 37.62 C -ATOM 3932 CG ASP B 121 20.908 78.109 11.433 1.00 40.59 C -ATOM 3933 OD1 ASP B 121 19.710 78.166 11.695 1.00 40.75 O -ATOM 3934 OD2 ASP B 121 21.777 78.529 12.206 1.00 40.94 O -ATOM 3935 H ASP B 121 22.267 77.027 7.837 1.00 0.00 H -ATOM 3936 N GLY B 122 20.784 80.943 9.034 1.00 32.09 N -ATOM 3937 CA GLY B 122 21.285 82.256 9.309 1.00 35.15 C -ATOM 3938 C GLY B 122 21.921 82.977 8.131 1.00 35.69 C -ATOM 3939 O GLY B 122 22.785 83.791 8.409 1.00 29.68 O -ATOM 3940 H GLY B 122 19.827 80.985 8.795 1.00 0.00 H -ATOM 3941 N SER B 123 21.590 82.686 6.872 1.00 38.65 N -ATOM 3942 CA SER B 123 22.231 83.289 5.690 1.00 39.43 C -ATOM 3943 C SER B 123 22.360 84.817 5.769 1.00 40.15 C -ATOM 3944 O SER B 123 23.280 85.429 5.230 1.00 39.05 O -ATOM 3945 CB SER B 123 21.424 82.856 4.489 1.00 37.32 C -ATOM 3946 OG SER B 123 20.066 82.607 4.835 1.00 46.09 O -ATOM 3947 H SER B 123 20.773 82.167 6.763 1.00 0.00 H -ATOM 3948 HG SER B 123 19.554 83.426 4.793 1.00 0.00 H -ATOM 3949 N SER B 124 21.436 85.504 6.439 1.00 42.45 N -ATOM 3950 CA SER B 124 21.520 86.940 6.720 1.00 44.44 C -ATOM 3951 C SER B 124 22.832 87.340 7.402 1.00 42.57 C -ATOM 3952 O SER B 124 23.533 88.281 7.012 1.00 45.68 O -ATOM 3953 CB SER B 124 20.378 87.360 7.649 1.00 47.15 C -ATOM 3954 OG SER B 124 19.516 86.278 8.025 1.00 55.71 O -ATOM 3955 H SER B 124 20.646 85.041 6.805 1.00 0.00 H -ATOM 3956 HG SER B 124 19.701 85.679 8.781 1.00 0.00 H -ATOM 3957 N ASN B 125 23.181 86.535 8.409 1.00 36.35 N -ATOM 3958 CA ASN B 125 24.333 86.739 9.257 1.00 33.97 C -ATOM 3959 C ASN B 125 25.638 86.804 8.521 1.00 31.26 C -ATOM 3960 O ASN B 125 26.605 87.289 9.114 1.00 33.68 O -ATOM 3961 CB ASN B 125 24.463 85.635 10.304 1.00 40.74 C -ATOM 3962 CG ASN B 125 23.410 85.656 11.410 1.00 43.82 C -ATOM 3963 OD1 ASN B 125 22.899 86.709 11.776 1.00 47.51 O -ATOM 3964 ND2 ASN B 125 22.975 84.543 11.977 1.00 49.01 N -ATOM 3965 H ASN B 125 22.635 85.739 8.566 1.00 0.00 H -ATOM 3966 HD21 ASN B 125 22.368 84.654 12.745 1.00 0.00 H -ATOM 3967 HD22 ASN B 125 23.290 83.668 11.656 1.00 0.00 H -ATOM 3968 N ILE B 126 25.716 86.396 7.248 1.00 31.32 N -ATOM 3969 CA ILE B 126 26.955 86.458 6.475 1.00 33.20 C -ATOM 3970 C ILE B 126 27.449 87.887 6.345 1.00 31.60 C -ATOM 3971 O ILE B 126 28.623 88.158 6.563 1.00 30.53 O -ATOM 3972 CB ILE B 126 26.767 85.874 5.059 1.00 35.17 C -ATOM 3973 CG1 ILE B 126 26.276 84.446 5.139 1.00 39.08 C -ATOM 3974 CG2 ILE B 126 28.105 85.844 4.330 1.00 36.79 C -ATOM 3975 CD1 ILE B 126 25.997 83.774 3.783 1.00 43.08 C -ATOM 3976 H ILE B 126 24.919 86.027 6.815 1.00 0.00 H -ATOM 3977 N ASP B 127 26.537 88.833 6.151 1.00 30.45 N -ATOM 3978 CA ASP B 127 26.874 90.234 5.956 1.00 29.04 C -ATOM 3979 C ASP B 127 27.658 90.810 7.133 1.00 27.72 C -ATOM 3980 O ASP B 127 28.493 91.701 6.990 1.00 30.49 O -ATOM 3981 CB ASP B 127 25.573 91.014 5.743 1.00 35.33 C -ATOM 3982 CG ASP B 127 24.683 90.569 4.571 1.00 44.78 C -ATOM 3983 OD1 ASP B 127 24.216 89.425 4.538 1.00 50.04 O -ATOM 3984 OD2 ASP B 127 24.434 91.386 3.687 1.00 44.59 O -ATOM 3985 H ASP B 127 25.593 88.570 6.168 1.00 0.00 H -ATOM 3986 N CYS B 128 27.427 90.250 8.314 1.00 26.98 N -ATOM 3987 CA CYS B 128 28.013 90.700 9.567 1.00 27.27 C -ATOM 3988 C CYS B 128 29.157 89.759 10.003 1.00 27.69 C -ATOM 3989 O CYS B 128 29.803 89.954 11.041 1.00 29.50 O -ATOM 3990 CB CYS B 128 26.853 90.752 10.606 1.00 30.49 C -ATOM 3991 SG CYS B 128 25.183 91.297 10.055 1.00 38.51 S -ATOM 3992 H CYS B 128 26.825 89.478 8.350 1.00 0.00 H -ATOM 3993 N LEU B 129 29.467 88.760 9.164 1.00 26.72 N -ATOM 3994 CA LEU B 129 30.443 87.684 9.334 1.00 25.95 C -ATOM 3995 C LEU B 129 30.293 86.837 10.587 1.00 27.12 C -ATOM 3996 O LEU B 129 31.243 86.283 11.153 1.00 28.91 O -ATOM 3997 CB LEU B 129 31.873 88.224 9.283 1.00 21.43 C -ATOM 3998 CG LEU B 129 32.401 88.869 8.005 1.00 20.10 C -ATOM 3999 CD1 LEU B 129 33.895 89.007 8.172 1.00 21.79 C -ATOM 4000 CD2 LEU B 129 32.194 88.024 6.768 1.00 24.04 C -ATOM 4001 H LEU B 129 29.037 88.749 8.291 1.00 0.00 H -ATOM 4002 N VAL B 130 29.017 86.670 10.949 1.00 29.04 N -ATOM 4003 CA VAL B 130 28.622 85.863 12.095 1.00 27.78 C -ATOM 4004 C VAL B 130 28.655 84.414 11.599 1.00 28.80 C -ATOM 4005 O VAL B 130 28.260 84.147 10.453 1.00 33.38 O -ATOM 4006 CB VAL B 130 27.212 86.308 12.517 1.00 28.68 C -ATOM 4007 CG1 VAL B 130 26.620 85.367 13.545 1.00 27.77 C -ATOM 4008 CG2 VAL B 130 27.304 87.723 13.084 1.00 33.78 C -ATOM 4009 H VAL B 130 28.321 86.967 10.326 1.00 0.00 H -ATOM 4010 N SER B 131 29.173 83.488 12.399 1.00 22.52 N -ATOM 4011 CA SER B 131 29.224 82.095 12.015 1.00 20.32 C -ATOM 4012 C SER B 131 27.854 81.472 11.789 1.00 20.88 C -ATOM 4013 O SER B 131 26.900 81.757 12.509 1.00 23.02 O -ATOM 4014 CB SER B 131 29.981 81.389 13.101 1.00 24.35 C -ATOM 4015 OG SER B 131 31.246 82.025 13.302 1.00 25.59 O -ATOM 4016 H SER B 131 29.622 83.747 13.235 1.00 0.00 H -ATOM 4017 HG SER B 131 31.679 82.129 12.455 1.00 0.00 H -ATOM 4018 N ILE B 132 27.737 80.642 10.764 1.00 16.46 N -ATOM 4019 CA ILE B 132 26.490 79.996 10.412 1.00 16.48 C -ATOM 4020 C ILE B 132 26.727 78.513 10.114 1.00 17.18 C -ATOM 4021 O ILE B 132 27.861 78.046 10.233 1.00 18.81 O -ATOM 4022 CB ILE B 132 25.858 80.695 9.190 1.00 18.80 C -ATOM 4023 CG1 ILE B 132 26.828 80.784 8.038 1.00 15.70 C -ATOM 4024 CG2 ILE B 132 25.358 82.065 9.641 1.00 21.36 C -ATOM 4025 CD1 ILE B 132 26.195 81.468 6.842 1.00 17.23 C -ATOM 4026 H ILE B 132 28.540 80.398 10.260 1.00 0.00 H -ATOM 4027 N GLY B 133 25.750 77.708 9.708 1.00 18.41 N -ATOM 4028 CA GLY B 133 25.954 76.288 9.579 1.00 12.30 C -ATOM 4029 C GLY B 133 24.917 75.603 8.735 1.00 16.03 C -ATOM 4030 O GLY B 133 23.988 76.248 8.242 1.00 19.39 O -ATOM 4031 H GLY B 133 24.875 78.072 9.453 1.00 0.00 H -ATOM 4032 N THR B 134 25.070 74.299 8.593 1.00 13.56 N -ATOM 4033 CA THR B 134 24.202 73.443 7.806 1.00 14.48 C -ATOM 4034 C THR B 134 23.688 72.473 8.843 1.00 20.87 C -ATOM 4035 O THR B 134 24.530 71.935 9.576 1.00 24.30 O -ATOM 4036 CB THR B 134 25.001 72.675 6.755 1.00 12.10 C -ATOM 4037 OG1 THR B 134 25.463 73.656 5.835 1.00 15.43 O -ATOM 4038 CG2 THR B 134 24.204 71.603 6.020 1.00 4.87 C -ATOM 4039 H THR B 134 25.795 73.865 9.085 1.00 0.00 H -ATOM 4040 HG1 THR B 134 25.503 73.248 4.962 1.00 0.00 H -ATOM 4041 N ILE B 135 22.390 72.196 8.972 1.00 21.64 N -ATOM 4042 CA ILE B 135 21.919 71.264 10.000 1.00 20.86 C -ATOM 4043 C ILE B 135 21.249 70.106 9.288 1.00 20.41 C -ATOM 4044 O ILE B 135 20.592 70.368 8.281 1.00 26.90 O -ATOM 4045 CB ILE B 135 20.911 71.935 10.936 1.00 17.07 C -ATOM 4046 CG1 ILE B 135 21.362 73.307 11.411 1.00 13.68 C -ATOM 4047 CG2 ILE B 135 20.782 71.036 12.147 1.00 17.63 C -ATOM 4048 CD1 ILE B 135 20.370 74.028 12.347 1.00 13.83 C -ATOM 4049 H ILE B 135 21.757 72.543 8.308 1.00 0.00 H -ATOM 4050 N PHE B 136 21.395 68.847 9.706 1.00 22.30 N -ATOM 4051 CA PHE B 136 20.777 67.712 9.028 1.00 21.67 C -ATOM 4052 C PHE B 136 20.287 66.608 9.967 1.00 21.82 C -ATOM 4053 O PHE B 136 20.857 66.352 11.035 1.00 23.07 O -ATOM 4054 CB PHE B 136 21.770 67.116 7.997 1.00 20.17 C -ATOM 4055 CG PHE B 136 23.144 66.708 8.529 1.00 22.87 C -ATOM 4056 CD1 PHE B 136 23.332 65.454 9.081 1.00 20.13 C -ATOM 4057 CD2 PHE B 136 24.206 67.595 8.472 1.00 23.79 C -ATOM 4058 CE1 PHE B 136 24.560 65.092 9.589 1.00 24.57 C -ATOM 4059 CE2 PHE B 136 25.431 67.224 8.984 1.00 23.39 C -ATOM 4060 CZ PHE B 136 25.611 65.977 9.542 1.00 27.19 C -ATOM 4061 H PHE B 136 21.920 68.671 10.516 1.00 0.00 H -ATOM 4062 N GLY B 137 19.218 65.926 9.596 1.00 24.30 N -ATOM 4063 CA GLY B 137 18.663 64.821 10.351 1.00 23.67 C -ATOM 4064 C GLY B 137 18.580 63.664 9.374 1.00 27.50 C -ATOM 4065 O GLY B 137 18.269 63.891 8.198 1.00 31.54 O -ATOM 4066 H GLY B 137 18.812 66.128 8.729 1.00 0.00 H -ATOM 4067 N ILE B 138 18.910 62.445 9.786 1.00 26.39 N -ATOM 4068 CA ILE B 138 18.874 61.278 8.911 1.00 30.23 C -ATOM 4069 C ILE B 138 18.007 60.201 9.552 1.00 32.57 C -ATOM 4070 O ILE B 138 18.323 59.666 10.624 1.00 30.61 O -ATOM 4071 CB ILE B 138 20.295 60.728 8.686 1.00 27.40 C -ATOM 4072 CG1 ILE B 138 21.139 61.766 7.989 1.00 26.76 C -ATOM 4073 CG2 ILE B 138 20.243 59.466 7.838 1.00 28.34 C -ATOM 4074 CD1 ILE B 138 22.631 61.545 8.253 1.00 25.72 C -ATOM 4075 H ILE B 138 19.200 62.311 10.707 1.00 0.00 H -ATOM 4076 N TYR B 139 16.892 59.928 8.885 1.00 37.89 N -ATOM 4077 CA TYR B 139 15.908 58.922 9.248 1.00 41.00 C -ATOM 4078 C TYR B 139 16.044 57.748 8.295 1.00 45.37 C -ATOM 4079 O TYR B 139 16.516 57.894 7.161 1.00 45.65 O -ATOM 4080 CB TYR B 139 14.497 59.439 9.102 1.00 35.42 C -ATOM 4081 CG TYR B 139 14.048 60.494 10.102 1.00 34.59 C -ATOM 4082 CD1 TYR B 139 14.061 60.219 11.455 1.00 30.13 C -ATOM 4083 CD2 TYR B 139 13.548 61.701 9.646 1.00 34.88 C -ATOM 4084 CE1 TYR B 139 13.554 61.142 12.348 1.00 29.66 C -ATOM 4085 CE2 TYR B 139 13.039 62.626 10.535 1.00 30.58 C -ATOM 4086 CZ TYR B 139 13.048 62.335 11.878 1.00 31.65 C -ATOM 4087 OH TYR B 139 12.552 63.267 12.759 1.00 34.73 O -ATOM 4088 H TYR B 139 16.768 60.395 8.039 1.00 0.00 H -ATOM 4089 HH TYR B 139 12.439 62.906 13.638 1.00 0.00 H -ATOM 4090 N ARG B 140 15.653 56.559 8.719 1.00 50.04 N -ATOM 4091 CA ARG B 140 15.647 55.424 7.820 1.00 56.14 C -ATOM 4092 C ARG B 140 14.183 55.305 7.436 1.00 56.06 C -ATOM 4093 O ARG B 140 13.336 55.392 8.331 1.00 59.97 O -ATOM 4094 CB ARG B 140 16.112 54.170 8.545 1.00 61.48 C -ATOM 4095 CG ARG B 140 16.115 52.952 7.641 1.00 72.42 C -ATOM 4096 CD ARG B 140 16.152 51.677 8.463 1.00 82.09 C -ATOM 4097 NE ARG B 140 15.715 50.573 7.624 1.00 92.27 N -ATOM 4098 CZ ARG B 140 16.558 49.676 7.093 1.00 96.37 C -ATOM 4099 NH1 ARG B 140 17.873 49.710 7.323 1.00 97.55 N -ATOM 4100 NH2 ARG B 140 16.062 48.709 6.321 1.00 99.20 N -ATOM 4101 H ARG B 140 15.229 56.457 9.592 1.00 0.00 H -ATOM 4102 HE ARG B 140 14.758 50.490 7.430 1.00 0.00 H -ATOM 4103 HH11 ARG B 140 18.267 50.419 7.905 1.00 0.00 H -ATOM 4104 HH12 ARG B 140 18.457 49.013 6.910 1.00 0.00 H -ATOM 4105 HH21 ARG B 140 15.076 48.666 6.158 1.00 0.00 H -ATOM 4106 HH22 ARG B 140 16.662 48.016 5.922 1.00 0.00 H -ATOM 4107 N LYS B 141 13.838 55.177 6.156 1.00 58.10 N -ATOM 4108 CA LYS B 141 12.456 55.002 5.728 1.00 60.06 C -ATOM 4109 C LYS B 141 11.992 53.653 6.265 1.00 64.01 C -ATOM 4110 O LYS B 141 12.538 52.595 5.949 1.00 64.07 O -ATOM 4111 CB LYS B 141 12.376 55.036 4.198 1.00 55.64 C -ATOM 4112 CG LYS B 141 11.034 54.575 3.668 1.00 49.10 C -ATOM 4113 CD LYS B 141 10.944 54.752 2.171 1.00 49.59 C -ATOM 4114 CE LYS B 141 9.712 54.052 1.624 1.00 47.02 C -ATOM 4115 NZ LYS B 141 8.486 54.551 2.219 1.00 51.31 N -ATOM 4116 H LYS B 141 14.545 55.116 5.484 1.00 0.00 H -ATOM 4117 HZ1 LYS B 141 8.504 54.404 3.249 1.00 0.00 H -ATOM 4118 HZ2 LYS B 141 8.385 55.566 2.016 1.00 0.00 H -ATOM 4119 HZ3 LYS B 141 7.674 54.036 1.817 1.00 0.00 H -ATOM 4120 N ASN B 142 11.007 53.747 7.145 1.00 68.12 N -ATOM 4121 CA ASN B 142 10.471 52.570 7.808 1.00 74.64 C -ATOM 4122 C ASN B 142 9.356 51.838 7.087 1.00 78.18 C -ATOM 4123 O ASN B 142 9.141 50.634 7.236 1.00 79.52 O -ATOM 4124 CB ASN B 142 9.982 52.966 9.186 1.00 75.38 C -ATOM 4125 CG ASN B 142 11.111 53.058 10.195 1.00 75.49 C -ATOM 4126 OD1 ASN B 142 11.798 52.087 10.498 1.00 77.42 O -ATOM 4127 ND2 ASN B 142 11.361 54.218 10.776 1.00 76.10 N -ATOM 4128 H ASN B 142 10.725 54.650 7.391 1.00 0.00 H -ATOM 4129 HD21 ASN B 142 12.064 54.200 11.455 1.00 0.00 H -ATOM 4130 HD22 ASN B 142 10.861 55.023 10.528 1.00 0.00 H -ATOM 4131 N SER B 143 8.572 52.566 6.312 1.00 80.90 N -ATOM 4132 CA SER B 143 7.437 51.985 5.625 1.00 81.90 C -ATOM 4133 C SER B 143 7.866 51.203 4.390 1.00 81.50 C -ATOM 4134 O SER B 143 8.974 51.368 3.890 1.00 82.90 O -ATOM 4135 CB SER B 143 6.495 53.122 5.258 1.00 84.37 C -ATOM 4136 OG SER B 143 6.946 54.389 5.743 1.00 94.26 O -ATOM 4137 H SER B 143 8.808 53.489 6.102 1.00 0.00 H -ATOM 4138 HG SER B 143 6.719 54.468 6.673 1.00 0.00 H -ATOM 4139 N THR B 144 6.985 50.347 3.886 1.00 82.01 N -ATOM 4140 CA THR B 144 7.244 49.575 2.682 1.00 79.12 C -ATOM 4141 C THR B 144 6.556 50.236 1.479 1.00 77.72 C -ATOM 4142 O THR B 144 6.685 49.785 0.342 1.00 73.25 O -ATOM 4143 CB THR B 144 6.752 48.146 3.065 1.00 80.43 C -ATOM 4144 OG1 THR B 144 7.410 47.211 2.224 1.00 82.16 O -ATOM 4145 CG2 THR B 144 5.233 48.024 2.984 1.00 78.75 C -ATOM 4146 H THR B 144 6.161 50.178 4.376 1.00 0.00 H -ATOM 4147 HG1 THR B 144 8.339 47.444 2.124 1.00 0.00 H -ATOM 4148 N ASP B 145 5.818 51.329 1.723 1.00 77.84 N -ATOM 4149 CA ASP B 145 5.096 52.022 0.668 1.00 79.12 C -ATOM 4150 C ASP B 145 6.007 52.839 -0.236 1.00 76.35 C -ATOM 4151 O ASP B 145 7.216 52.925 -0.021 1.00 75.89 O -ATOM 4152 CB ASP B 145 3.999 52.932 1.300 1.00 83.89 C -ATOM 4153 CG ASP B 145 4.350 53.872 2.464 1.00 89.14 C -ATOM 4154 OD1 ASP B 145 5.353 54.592 2.405 1.00 93.24 O -ATOM 4155 OD2 ASP B 145 3.594 53.889 3.440 1.00 89.46 O -ATOM 4156 H ASP B 145 5.885 51.755 2.595 1.00 0.00 H -ATOM 4157 N GLU B 146 5.427 53.449 -1.262 1.00 74.28 N -ATOM 4158 CA GLU B 146 6.173 54.307 -2.155 1.00 72.00 C -ATOM 4159 C GLU B 146 6.569 55.518 -1.325 1.00 67.62 C -ATOM 4160 O GLU B 146 5.681 56.014 -0.630 1.00 72.25 O -ATOM 4161 CB GLU B 146 5.274 54.711 -3.312 1.00 74.61 C -ATOM 4162 CG GLU B 146 6.047 55.109 -4.570 1.00 79.14 C -ATOM 4163 CD GLU B 146 6.636 53.956 -5.389 1.00 81.62 C -ATOM 4164 OE1 GLU B 146 6.791 52.829 -4.895 1.00 80.13 O -ATOM 4165 OE2 GLU B 146 6.941 54.208 -6.556 1.00 86.31 O -ATOM 4166 H GLU B 146 4.459 53.418 -1.348 1.00 0.00 H -ATOM 4167 N PRO B 147 7.817 55.997 -1.278 1.00 61.95 N -ATOM 4168 CA PRO B 147 8.198 57.141 -0.467 1.00 58.96 C -ATOM 4169 C PRO B 147 7.396 58.415 -0.726 1.00 57.79 C -ATOM 4170 O PRO B 147 7.082 58.778 -1.865 1.00 59.92 O -ATOM 4171 CB PRO B 147 9.684 57.265 -0.735 1.00 57.31 C -ATOM 4172 CG PRO B 147 9.879 56.638 -2.078 1.00 55.40 C -ATOM 4173 CD PRO B 147 8.965 55.436 -1.968 1.00 59.18 C -ATOM 4174 N SER B 148 7.080 59.099 0.369 1.00 55.24 N -ATOM 4175 CA SER B 148 6.254 60.291 0.372 1.00 53.41 C -ATOM 4176 C SER B 148 6.658 61.146 1.570 1.00 52.71 C -ATOM 4177 O SER B 148 7.338 60.615 2.458 1.00 44.63 O -ATOM 4178 CB SER B 148 4.786 59.852 0.477 1.00 55.35 C -ATOM 4179 OG SER B 148 4.492 58.911 1.521 1.00 58.00 O -ATOM 4180 H SER B 148 7.420 58.805 1.231 1.00 0.00 H -ATOM 4181 HG SER B 148 4.985 59.001 2.338 1.00 0.00 H -ATOM 4182 N GLU B 149 6.196 62.397 1.743 1.00 51.86 N -ATOM 4183 CA GLU B 149 6.609 63.194 2.896 1.00 55.44 C -ATOM 4184 C GLU B 149 6.236 62.595 4.241 1.00 54.81 C -ATOM 4185 O GLU B 149 6.790 62.924 5.285 1.00 58.08 O -ATOM 4186 CB GLU B 149 6.034 64.608 2.833 1.00 57.72 C -ATOM 4187 CG GLU B 149 4.565 64.872 3.107 1.00 64.39 C -ATOM 4188 CD GLU B 149 4.284 66.367 3.168 1.00 65.64 C -ATOM 4189 OE1 GLU B 149 4.253 67.010 2.120 1.00 70.88 O -ATOM 4190 OE2 GLU B 149 4.108 66.890 4.268 1.00 70.98 O -ATOM 4191 H GLU B 149 5.619 62.800 1.060 1.00 0.00 H -ATOM 4192 N LYS B 150 5.320 61.641 4.189 1.00 57.02 N -ATOM 4193 CA LYS B 150 4.873 60.860 5.325 1.00 56.07 C -ATOM 4194 C LYS B 150 6.081 60.194 5.978 1.00 53.25 C -ATOM 4195 O LYS B 150 6.146 60.079 7.198 1.00 55.99 O -ATOM 4196 CB LYS B 150 3.860 59.860 4.768 1.00 63.09 C -ATOM 4197 CG LYS B 150 3.153 58.882 5.685 1.00 68.96 C -ATOM 4198 CD LYS B 150 2.501 57.864 4.757 1.00 77.78 C -ATOM 4199 CE LYS B 150 1.906 56.703 5.538 1.00 81.71 C -ATOM 4200 NZ LYS B 150 1.427 55.675 4.633 1.00 84.46 N -ATOM 4201 H LYS B 150 4.896 61.471 3.329 1.00 0.00 H -ATOM 4202 HZ1 LYS B 150 0.699 56.077 4.008 1.00 0.00 H -ATOM 4203 HZ2 LYS B 150 2.225 55.325 4.069 1.00 0.00 H -ATOM 4204 HZ3 LYS B 150 1.016 54.895 5.185 1.00 0.00 H -ATOM 4205 N ASP B 151 7.086 59.807 5.194 1.00 48.49 N -ATOM 4206 CA ASP B 151 8.279 59.190 5.742 1.00 46.52 C -ATOM 4207 C ASP B 151 9.125 60.164 6.546 1.00 46.23 C -ATOM 4208 O ASP B 151 9.801 59.786 7.506 1.00 43.72 O -ATOM 4209 CB ASP B 151 9.084 58.601 4.600 1.00 47.38 C -ATOM 4210 CG ASP B 151 8.339 57.429 3.983 1.00 48.18 C -ATOM 4211 OD1 ASP B 151 8.434 56.340 4.543 1.00 45.65 O -ATOM 4212 OD2 ASP B 151 7.663 57.609 2.968 1.00 45.81 O -ATOM 4213 H ASP B 151 7.052 59.958 4.234 1.00 0.00 H -ATOM 4214 N ALA B 152 9.062 61.448 6.175 1.00 43.03 N -ATOM 4215 CA ALA B 152 9.773 62.477 6.908 1.00 39.70 C -ATOM 4216 C ALA B 152 9.131 62.730 8.266 1.00 37.02 C -ATOM 4217 O ALA B 152 9.840 63.111 9.191 1.00 39.06 O -ATOM 4218 CB ALA B 152 9.774 63.775 6.114 1.00 31.42 C -ATOM 4219 H ALA B 152 8.490 61.722 5.435 1.00 0.00 H -ATOM 4220 N LEU B 153 7.837 62.461 8.481 1.00 39.34 N -ATOM 4221 CA LEU B 153 7.171 62.819 9.737 1.00 42.23 C -ATOM 4222 C LEU B 153 7.338 61.844 10.916 1.00 42.31 C -ATOM 4223 O LEU B 153 6.400 61.517 11.650 1.00 45.33 O -ATOM 4224 CB LEU B 153 5.664 63.060 9.421 1.00 39.62 C -ATOM 4225 CG LEU B 153 5.275 64.165 8.408 1.00 45.47 C -ATOM 4226 CD1 LEU B 153 3.805 64.063 8.082 1.00 45.81 C -ATOM 4227 CD2 LEU B 153 5.561 65.535 8.973 1.00 41.19 C -ATOM 4228 H LEU B 153 7.332 61.956 7.811 1.00 0.00 H -ATOM 4229 N GLN B 154 8.556 61.365 11.158 1.00 41.03 N -ATOM 4230 CA GLN B 154 8.829 60.461 12.272 1.00 37.47 C -ATOM 4231 C GLN B 154 9.176 61.298 13.482 1.00 35.75 C -ATOM 4232 O GLN B 154 9.675 62.399 13.292 1.00 38.23 O -ATOM 4233 CB GLN B 154 10.000 59.545 11.967 1.00 33.42 C -ATOM 4234 CG GLN B 154 9.644 58.634 10.812 1.00 30.10 C -ATOM 4235 CD GLN B 154 10.764 57.721 10.373 1.00 27.99 C -ATOM 4236 OE1 GLN B 154 11.075 57.586 9.198 1.00 27.84 O -ATOM 4237 NE2 GLN B 154 11.405 56.979 11.255 1.00 32.99 N -ATOM 4238 H GLN B 154 9.299 61.736 10.636 1.00 0.00 H -ATOM 4239 HE21 GLN B 154 12.174 56.484 10.909 1.00 0.00 H -ATOM 4240 HE22 GLN B 154 11.101 56.962 12.187 1.00 0.00 H -ATOM 4241 N PRO B 155 8.942 60.913 14.731 1.00 37.50 N -ATOM 4242 CA PRO B 155 9.476 61.612 15.891 1.00 40.27 C -ATOM 4243 C PRO B 155 11.000 61.532 15.930 1.00 41.61 C -ATOM 4244 O PRO B 155 11.610 60.547 15.478 1.00 39.60 O -ATOM 4245 CB PRO B 155 8.802 60.947 17.064 1.00 38.81 C -ATOM 4246 CG PRO B 155 8.587 59.538 16.565 1.00 39.71 C -ATOM 4247 CD PRO B 155 8.111 59.790 15.134 1.00 40.19 C -ATOM 4248 N GLY B 156 11.618 62.543 16.542 1.00 42.25 N -ATOM 4249 CA GLY B 156 13.069 62.730 16.579 1.00 41.24 C -ATOM 4250 C GLY B 156 13.838 61.551 17.135 1.00 37.56 C -ATOM 4251 O GLY B 156 14.931 61.224 16.677 1.00 37.38 O -ATOM 4252 H GLY B 156 11.059 63.200 17.012 1.00 0.00 H -ATOM 4253 N ARG B 157 13.224 60.838 18.064 1.00 36.19 N -ATOM 4254 CA ARG B 157 13.810 59.657 18.651 1.00 36.50 C -ATOM 4255 C ARG B 157 14.161 58.613 17.586 1.00 36.26 C -ATOM 4256 O ARG B 157 14.957 57.714 17.837 1.00 39.45 O -ATOM 4257 CB ARG B 157 12.799 59.119 19.664 1.00 41.32 C -ATOM 4258 CG ARG B 157 13.398 58.293 20.786 1.00 42.74 C -ATOM 4259 CD ARG B 157 14.133 59.184 21.774 1.00 53.75 C -ATOM 4260 NE ARG B 157 13.244 60.001 22.591 1.00 54.76 N -ATOM 4261 CZ ARG B 157 13.675 60.582 23.718 1.00 55.70 C -ATOM 4262 NH1 ARG B 157 14.936 60.476 24.142 1.00 57.14 N -ATOM 4263 NH2 ARG B 157 12.832 61.315 24.435 1.00 60.24 N -ATOM 4264 H ARG B 157 12.360 61.165 18.400 1.00 0.00 H -ATOM 4265 HE ARG B 157 12.323 60.155 22.294 1.00 0.00 H -ATOM 4266 HH11 ARG B 157 15.614 59.960 23.619 1.00 0.00 H -ATOM 4267 HH12 ARG B 157 15.212 60.953 24.976 1.00 0.00 H -ATOM 4268 HH21 ARG B 157 11.896 61.451 24.110 1.00 0.00 H -ATOM 4269 HH22 ARG B 157 13.147 61.784 25.260 1.00 0.00 H -ATOM 4270 N ASN B 158 13.578 58.684 16.389 1.00 35.54 N -ATOM 4271 CA ASN B 158 13.841 57.763 15.291 1.00 35.93 C -ATOM 4272 C ASN B 158 15.039 58.073 14.404 1.00 35.25 C -ATOM 4273 O ASN B 158 15.281 57.386 13.396 1.00 30.43 O -ATOM 4274 CB ASN B 158 12.652 57.679 14.361 1.00 42.65 C -ATOM 4275 CG ASN B 158 11.433 56.937 14.855 1.00 45.21 C -ATOM 4276 OD1 ASN B 158 10.647 56.487 14.022 1.00 46.84 O -ATOM 4277 ND2 ASN B 158 11.163 56.779 16.143 1.00 41.69 N -ATOM 4278 H ASN B 158 12.963 59.422 16.214 1.00 0.00 H -ATOM 4279 HD21 ASN B 158 10.332 56.306 16.350 1.00 0.00 H -ATOM 4280 HD22 ASN B 158 11.778 57.127 16.815 1.00 0.00 H -ATOM 4281 N LEU B 159 15.742 59.170 14.697 1.00 35.71 N -ATOM 4282 CA LEU B 159 16.918 59.555 13.936 1.00 31.36 C -ATOM 4283 C LEU B 159 18.026 58.536 14.065 1.00 27.32 C -ATOM 4284 O LEU B 159 18.373 58.060 15.141 1.00 29.75 O -ATOM 4285 CB LEU B 159 17.428 60.903 14.410 1.00 25.89 C -ATOM 4286 CG LEU B 159 16.674 62.106 13.919 1.00 17.85 C -ATOM 4287 CD1 LEU B 159 16.944 63.334 14.772 1.00 14.63 C -ATOM 4288 CD2 LEU B 159 17.078 62.300 12.489 1.00 23.10 C -ATOM 4289 H LEU B 159 15.519 59.695 15.491 1.00 0.00 H -ATOM 4290 N VAL B 160 18.532 58.190 12.906 1.00 26.83 N -ATOM 4291 CA VAL B 160 19.628 57.264 12.775 1.00 29.68 C -ATOM 4292 C VAL B 160 20.917 58.046 13.042 1.00 31.22 C -ATOM 4293 O VAL B 160 21.850 57.572 13.705 1.00 32.54 O -ATOM 4294 CB VAL B 160 19.563 56.698 11.355 1.00 27.37 C -ATOM 4295 CG1 VAL B 160 20.613 55.645 11.162 1.00 32.15 C -ATOM 4296 CG2 VAL B 160 18.212 56.075 11.131 1.00 28.66 C -ATOM 4297 H VAL B 160 18.110 58.545 12.104 1.00 0.00 H -ATOM 4298 N ALA B 161 20.955 59.278 12.522 1.00 31.25 N -ATOM 4299 CA ALA B 161 22.108 60.164 12.648 1.00 30.50 C -ATOM 4300 C ALA B 161 21.670 61.601 12.435 1.00 27.60 C -ATOM 4301 O ALA B 161 20.725 61.851 11.686 1.00 27.35 O -ATOM 4302 CB ALA B 161 23.172 59.862 11.593 1.00 20.21 C -ATOM 4303 H ALA B 161 20.170 59.619 12.039 1.00 0.00 H -ATOM 4304 N ALA B 162 22.307 62.563 13.076 1.00 26.11 N -ATOM 4305 CA ALA B 162 21.978 63.962 12.901 1.00 23.31 C -ATOM 4306 C ALA B 162 23.238 64.757 13.192 1.00 26.63 C -ATOM 4307 O ALA B 162 24.202 64.207 13.742 1.00 27.67 O -ATOM 4308 CB ALA B 162 20.914 64.357 13.882 1.00 24.61 C -ATOM 4309 H ALA B 162 23.076 62.343 13.650 1.00 0.00 H -ATOM 4310 N GLY B 163 23.294 66.033 12.834 1.00 25.94 N -ATOM 4311 CA GLY B 163 24.459 66.840 13.126 1.00 22.15 C -ATOM 4312 C GLY B 163 24.422 68.174 12.413 1.00 23.23 C -ATOM 4313 O GLY B 163 23.392 68.573 11.862 1.00 22.85 O -ATOM 4314 H GLY B 163 22.542 66.445 12.356 1.00 0.00 H -ATOM 4315 N TYR B 164 25.555 68.868 12.393 1.00 23.42 N -ATOM 4316 CA TYR B 164 25.674 70.190 11.809 1.00 17.76 C -ATOM 4317 C TYR B 164 27.092 70.478 11.356 1.00 14.87 C -ATOM 4318 O TYR B 164 28.041 69.841 11.820 1.00 18.94 O -ATOM 4319 CB TYR B 164 25.263 71.275 12.814 1.00 12.84 C -ATOM 4320 CG TYR B 164 25.978 71.315 14.162 1.00 13.40 C -ATOM 4321 CD1 TYR B 164 25.481 70.586 15.221 1.00 10.48 C -ATOM 4322 CD2 TYR B 164 27.083 72.132 14.341 1.00 13.62 C -ATOM 4323 CE1 TYR B 164 26.078 70.676 16.457 1.00 8.79 C -ATOM 4324 CE2 TYR B 164 27.694 72.208 15.573 1.00 13.27 C -ATOM 4325 CZ TYR B 164 27.202 71.452 16.611 1.00 10.88 C -ATOM 4326 OH TYR B 164 27.889 71.413 17.810 1.00 14.90 O -ATOM 4327 H TYR B 164 26.381 68.446 12.716 1.00 0.00 H -ATOM 4328 HH TYR B 164 27.354 70.901 18.434 1.00 0.00 H -ATOM 4329 N ALA B 165 27.253 71.419 10.450 1.00 10.08 N -ATOM 4330 CA ALA B 165 28.568 71.868 10.042 1.00 7.76 C -ATOM 4331 C ALA B 165 28.598 73.324 10.471 1.00 9.14 C -ATOM 4332 O ALA B 165 27.630 74.025 10.200 1.00 11.86 O -ATOM 4333 CB ALA B 165 28.715 71.798 8.549 1.00 4.51 C -ATOM 4334 H ALA B 165 26.457 71.856 10.084 1.00 0.00 H -ATOM 4335 N LEU B 166 29.583 73.809 11.210 1.00 11.96 N -ATOM 4336 CA LEU B 166 29.678 75.202 11.631 1.00 12.77 C -ATOM 4337 C LEU B 166 30.746 75.826 10.760 1.00 11.78 C -ATOM 4338 O LEU B 166 31.846 75.277 10.703 1.00 21.36 O -ATOM 4339 CB LEU B 166 30.094 75.269 13.079 1.00 11.56 C -ATOM 4340 CG LEU B 166 30.327 76.606 13.755 1.00 15.14 C -ATOM 4341 CD1 LEU B 166 29.087 77.471 13.740 1.00 15.28 C -ATOM 4342 CD2 LEU B 166 30.681 76.338 15.197 1.00 18.12 C -ATOM 4343 H LEU B 166 30.294 73.195 11.472 1.00 0.00 H -ATOM 4344 N TYR B 167 30.468 76.896 10.029 1.00 11.70 N -ATOM 4345 CA TYR B 167 31.445 77.562 9.179 1.00 7.21 C -ATOM 4346 C TYR B 167 31.897 78.748 10.000 1.00 12.38 C -ATOM 4347 O TYR B 167 31.215 79.777 10.059 1.00 14.22 O -ATOM 4348 CB TYR B 167 30.795 78.043 7.879 1.00 13.88 C -ATOM 4349 CG TYR B 167 30.055 76.952 7.124 1.00 17.84 C -ATOM 4350 CD1 TYR B 167 30.776 75.898 6.601 1.00 19.27 C -ATOM 4351 CD2 TYR B 167 28.679 77.010 7.009 1.00 18.53 C -ATOM 4352 CE1 TYR B 167 30.122 74.859 5.989 1.00 20.85 C -ATOM 4353 CE2 TYR B 167 28.016 75.979 6.386 1.00 20.53 C -ATOM 4354 CZ TYR B 167 28.748 74.911 5.903 1.00 18.71 C -ATOM 4355 OH TYR B 167 28.072 73.867 5.333 1.00 17.94 O -ATOM 4356 H TYR B 167 29.577 77.286 10.119 1.00 0.00 H -ATOM 4357 HH TYR B 167 27.152 74.153 5.381 1.00 0.00 H -ATOM 4358 N GLY B 168 32.962 78.631 10.778 1.00 17.40 N -ATOM 4359 CA GLY B 168 33.418 79.748 11.588 1.00 19.96 C -ATOM 4360 C GLY B 168 34.881 80.003 11.301 1.00 19.94 C -ATOM 4361 O GLY B 168 35.332 79.847 10.171 1.00 20.39 O -ATOM 4362 H GLY B 168 33.497 77.812 10.757 1.00 0.00 H -ATOM 4363 N SER B 169 35.673 80.303 12.329 1.00 22.36 N -ATOM 4364 CA SER B 169 37.100 80.514 12.176 1.00 20.96 C -ATOM 4365 C SER B 169 37.779 79.262 11.656 1.00 20.47 C -ATOM 4366 O SER B 169 38.907 79.316 11.166 1.00 25.10 O -ATOM 4367 CB SER B 169 37.680 80.919 13.518 1.00 13.81 C -ATOM 4368 OG SER B 169 37.083 80.163 14.565 1.00 24.96 O -ATOM 4369 H SER B 169 35.330 80.322 13.242 1.00 0.00 H -ATOM 4370 HG SER B 169 37.475 80.470 15.394 1.00 0.00 H -ATOM 4371 N ALA B 170 37.076 78.134 11.805 1.00 18.87 N -ATOM 4372 CA ALA B 170 37.427 76.829 11.266 1.00 16.61 C -ATOM 4373 C ALA B 170 36.101 76.154 10.902 1.00 11.93 C -ATOM 4374 O ALA B 170 35.072 76.618 11.388 1.00 15.86 O -ATOM 4375 CB ALA B 170 38.154 76.027 12.329 1.00 12.08 C -ATOM 4376 H ALA B 170 36.249 78.174 12.322 1.00 0.00 H -ATOM 4377 N THR B 171 35.995 75.159 10.035 1.00 15.47 N -ATOM 4378 CA THR B 171 34.742 74.487 9.700 1.00 15.56 C -ATOM 4379 C THR B 171 34.773 73.231 10.526 1.00 14.40 C -ATOM 4380 O THR B 171 35.712 72.436 10.415 1.00 16.43 O -ATOM 4381 CB THR B 171 34.688 74.123 8.203 1.00 14.79 C -ATOM 4382 OG1 THR B 171 34.830 75.386 7.573 1.00 20.79 O -ATOM 4383 CG2 THR B 171 33.445 73.386 7.723 1.00 14.20 C -ATOM 4384 H THR B 171 36.792 74.809 9.582 1.00 0.00 H -ATOM 4385 HG1 THR B 171 33.987 75.853 7.548 1.00 0.00 H -ATOM 4386 N MET B 172 33.765 73.058 11.362 1.00 13.81 N -ATOM 4387 CA MET B 172 33.673 71.911 12.234 1.00 13.91 C -ATOM 4388 C MET B 172 32.469 71.073 11.806 1.00 18.23 C -ATOM 4389 O MET B 172 31.411 71.662 11.575 1.00 21.33 O -ATOM 4390 CB MET B 172 33.506 72.436 13.629 1.00 17.70 C -ATOM 4391 CG MET B 172 33.444 71.366 14.689 1.00 29.66 C -ATOM 4392 SD MET B 172 35.081 70.685 15.028 1.00 35.54 S -ATOM 4393 CE MET B 172 35.745 72.026 15.962 1.00 30.45 C -ATOM 4394 H MET B 172 33.021 73.702 11.340 1.00 0.00 H -ATOM 4395 N LEU B 173 32.524 69.761 11.606 1.00 19.13 N -ATOM 4396 CA LEU B 173 31.338 68.977 11.339 1.00 17.08 C -ATOM 4397 C LEU B 173 31.138 68.161 12.595 1.00 18.44 C -ATOM 4398 O LEU B 173 32.049 67.434 12.991 1.00 19.39 O -ATOM 4399 CB LEU B 173 31.526 68.036 10.174 1.00 14.84 C -ATOM 4400 CG LEU B 173 30.235 67.489 9.579 1.00 18.25 C -ATOM 4401 CD1 LEU B 173 30.481 67.191 8.114 1.00 24.43 C -ATOM 4402 CD2 LEU B 173 29.770 66.244 10.321 1.00 22.87 C -ATOM 4403 H LEU B 173 33.368 69.284 11.704 1.00 0.00 H -ATOM 4404 N VAL B 174 29.995 68.299 13.263 1.00 18.24 N -ATOM 4405 CA VAL B 174 29.704 67.539 14.461 1.00 14.01 C -ATOM 4406 C VAL B 174 28.688 66.482 14.060 1.00 18.04 C -ATOM 4407 O VAL B 174 27.675 66.801 13.443 1.00 17.46 O -ATOM 4408 CB VAL B 174 29.141 68.459 15.547 1.00 14.81 C -ATOM 4409 CG1 VAL B 174 28.825 67.646 16.789 1.00 14.42 C -ATOM 4410 CG2 VAL B 174 30.175 69.512 15.933 1.00 17.02 C -ATOM 4411 H VAL B 174 29.302 68.875 12.881 1.00 0.00 H -ATOM 4412 N LEU B 175 28.964 65.222 14.371 1.00 19.75 N -ATOM 4413 CA LEU B 175 28.125 64.101 13.996 1.00 21.93 C -ATOM 4414 C LEU B 175 27.691 63.262 15.202 1.00 21.58 C -ATOM 4415 O LEU B 175 28.512 62.704 15.949 1.00 20.49 O -ATOM 4416 CB LEU B 175 28.923 63.271 13.006 1.00 20.25 C -ATOM 4417 CG LEU B 175 28.417 61.936 12.538 1.00 18.55 C -ATOM 4418 CD1 LEU B 175 27.160 62.129 11.709 1.00 19.41 C -ATOM 4419 CD2 LEU B 175 29.534 61.247 11.765 1.00 16.66 C -ATOM 4420 H LEU B 175 29.789 65.019 14.860 1.00 0.00 H -ATOM 4421 N ALA B 176 26.393 63.214 15.444 1.00 20.55 N -ATOM 4422 CA ALA B 176 25.863 62.419 16.531 1.00 21.78 C -ATOM 4423 C ALA B 176 25.204 61.224 15.889 1.00 24.74 C -ATOM 4424 O ALA B 176 24.433 61.332 14.925 1.00 26.38 O -ATOM 4425 CB ALA B 176 24.790 63.113 17.297 1.00 18.82 C -ATOM 4426 H ALA B 176 25.764 63.663 14.837 1.00 0.00 H -ATOM 4427 N MET B 177 25.586 60.059 16.356 1.00 24.02 N -ATOM 4428 CA MET B 177 24.975 58.837 15.890 1.00 29.93 C -ATOM 4429 C MET B 177 24.691 58.089 17.161 1.00 32.00 C -ATOM 4430 O MET B 177 25.162 58.486 18.227 1.00 33.39 O -ATOM 4431 CB MET B 177 25.902 57.994 15.034 1.00 31.44 C -ATOM 4432 CG MET B 177 26.113 58.596 13.660 1.00 34.67 C -ATOM 4433 SD MET B 177 26.958 57.483 12.513 1.00 38.48 S -ATOM 4434 CE MET B 177 28.574 57.543 13.236 1.00 39.14 C -ATOM 4435 H MET B 177 26.213 60.041 17.116 1.00 0.00 H -ATOM 4436 N VAL B 178 23.933 57.005 17.053 1.00 36.98 N -ATOM 4437 CA VAL B 178 23.600 56.092 18.160 1.00 42.75 C -ATOM 4438 C VAL B 178 24.704 55.962 19.229 1.00 43.05 C -ATOM 4439 O VAL B 178 24.486 56.027 20.432 1.00 41.86 O -ATOM 4440 CB VAL B 178 23.265 54.732 17.489 1.00 45.73 C -ATOM 4441 CG1 VAL B 178 22.883 53.690 18.523 1.00 49.17 C -ATOM 4442 CG2 VAL B 178 22.096 54.920 16.520 1.00 52.93 C -ATOM 4443 H VAL B 178 23.508 56.869 16.179 1.00 0.00 H -ATOM 4444 N ASN B 179 25.926 55.801 18.726 1.00 50.19 N -ATOM 4445 CA ASN B 179 27.159 55.753 19.501 1.00 51.80 C -ATOM 4446 C ASN B 179 27.441 56.926 20.446 1.00 49.19 C -ATOM 4447 O ASN B 179 27.908 56.670 21.554 1.00 47.50 O -ATOM 4448 CB ASN B 179 28.382 55.589 18.528 1.00 61.10 C -ATOM 4449 CG ASN B 179 28.678 56.614 17.404 1.00 68.04 C -ATOM 4450 OD1 ASN B 179 29.056 56.181 16.315 1.00 70.58 O -ATOM 4451 ND2 ASN B 179 28.541 57.939 17.424 1.00 66.89 N -ATOM 4452 H ASN B 179 25.983 55.703 17.759 1.00 0.00 H -ATOM 4453 HD21 ASN B 179 28.907 58.400 16.638 1.00 0.00 H -ATOM 4454 HD22 ASN B 179 28.187 58.421 18.198 1.00 0.00 H -ATOM 4455 N GLY B 180 27.182 58.184 20.072 1.00 43.51 N -ATOM 4456 CA GLY B 180 27.521 59.358 20.862 1.00 39.02 C -ATOM 4457 C GLY B 180 27.832 60.506 19.912 1.00 35.01 C -ATOM 4458 O GLY B 180 27.466 60.424 18.732 1.00 35.41 O -ATOM 4459 H GLY B 180 26.700 58.359 19.246 1.00 0.00 H -ATOM 4460 N VAL B 181 28.510 61.558 20.381 1.00 34.19 N -ATOM 4461 CA VAL B 181 28.820 62.737 19.562 1.00 27.64 C -ATOM 4462 C VAL B 181 30.310 62.792 19.195 1.00 26.36 C -ATOM 4463 O VAL B 181 31.162 62.692 20.089 1.00 21.62 O -ATOM 4464 CB VAL B 181 28.437 64.036 20.328 1.00 24.42 C -ATOM 4465 CG1 VAL B 181 28.655 65.246 19.450 1.00 20.42 C -ATOM 4466 CG2 VAL B 181 26.984 63.996 20.731 1.00 24.18 C -ATOM 4467 H VAL B 181 28.876 61.508 21.289 1.00 0.00 H -ATOM 4468 N ASN B 182 30.653 62.989 17.923 1.00 21.79 N -ATOM 4469 CA ASN B 182 32.037 63.066 17.493 1.00 26.22 C -ATOM 4470 C ASN B 182 32.245 64.344 16.728 1.00 23.90 C -ATOM 4471 O ASN B 182 31.413 64.663 15.880 1.00 18.97 O -ATOM 4472 CB ASN B 182 32.414 61.933 16.562 1.00 32.16 C -ATOM 4473 CG ASN B 182 32.656 60.618 17.278 1.00 37.01 C -ATOM 4474 OD1 ASN B 182 31.761 59.785 17.434 1.00 41.38 O -ATOM 4475 ND2 ASN B 182 33.883 60.336 17.676 1.00 40.71 N -ATOM 4476 H ASN B 182 29.963 63.062 17.233 1.00 0.00 H -ATOM 4477 HD21 ASN B 182 33.972 59.544 18.250 1.00 0.00 H -ATOM 4478 HD22 ASN B 182 34.620 60.935 17.470 1.00 0.00 H -ATOM 4479 N CYS B 183 33.306 65.095 17.015 1.00 23.74 N -ATOM 4480 CA CYS B 183 33.592 66.328 16.300 1.00 20.90 C -ATOM 4481 C CYS B 183 34.706 66.071 15.291 1.00 22.11 C -ATOM 4482 O CYS B 183 35.651 65.321 15.593 1.00 20.66 O -ATOM 4483 CB CYS B 183 34.036 67.411 17.247 1.00 15.65 C -ATOM 4484 SG CYS B 183 32.788 67.873 18.465 1.00 23.40 S -ATOM 4485 H CYS B 183 33.949 64.766 17.679 1.00 0.00 H -ATOM 4486 N PHE B 184 34.585 66.678 14.102 1.00 20.42 N -ATOM 4487 CA PHE B 184 35.507 66.549 12.982 1.00 24.57 C -ATOM 4488 C PHE B 184 35.849 67.946 12.502 1.00 20.53 C -ATOM 4489 O PHE B 184 34.984 68.811 12.490 1.00 24.25 O -ATOM 4490 CB PHE B 184 34.875 65.802 11.803 1.00 24.26 C -ATOM 4491 CG PHE B 184 34.454 64.384 12.147 1.00 27.27 C -ATOM 4492 CD1 PHE B 184 33.198 64.160 12.690 1.00 27.76 C -ATOM 4493 CD2 PHE B 184 35.349 63.338 11.987 1.00 25.81 C -ATOM 4494 CE1 PHE B 184 32.857 62.895 13.122 1.00 25.30 C -ATOM 4495 CE2 PHE B 184 35.004 62.077 12.430 1.00 23.58 C -ATOM 4496 CZ PHE B 184 33.766 61.863 13.006 1.00 28.38 C -ATOM 4497 H PHE B 184 33.804 67.246 13.935 1.00 0.00 H -ATOM 4498 N MET B 185 37.069 68.244 12.094 1.00 19.61 N -ATOM 4499 CA MET B 185 37.415 69.579 11.643 1.00 16.76 C -ATOM 4500 C MET B 185 37.953 69.459 10.237 1.00 16.51 C -ATOM 4501 O MET B 185 38.648 68.499 9.907 1.00 22.15 O -ATOM 4502 CB MET B 185 38.457 70.159 12.558 1.00 14.94 C -ATOM 4503 CG MET B 185 38.810 71.566 12.158 1.00 16.17 C -ATOM 4504 SD MET B 185 39.987 72.269 13.315 1.00 25.67 S -ATOM 4505 CE MET B 185 38.795 73.090 14.333 1.00 10.84 C -ATOM 4506 H MET B 185 37.752 67.545 12.066 1.00 0.00 H -ATOM 4507 N LEU B 186 37.593 70.375 9.360 1.00 14.86 N -ATOM 4508 CA LEU B 186 38.058 70.343 7.986 1.00 16.20 C -ATOM 4509 C LEU B 186 39.499 70.801 7.883 1.00 18.28 C -ATOM 4510 O LEU B 186 39.881 71.888 8.327 1.00 21.53 O -ATOM 4511 CB LEU B 186 37.136 71.229 7.140 1.00 7.41 C -ATOM 4512 CG LEU B 186 37.425 71.415 5.675 1.00 9.02 C -ATOM 4513 CD1 LEU B 186 37.489 70.101 4.948 1.00 5.75 C -ATOM 4514 CD2 LEU B 186 36.326 72.269 5.109 1.00 12.52 C -ATOM 4515 H LEU B 186 37.040 71.130 9.654 1.00 0.00 H -ATOM 4516 N ASP B 187 40.330 69.933 7.333 1.00 21.45 N -ATOM 4517 CA ASP B 187 41.704 70.286 7.070 1.00 20.30 C -ATOM 4518 C ASP B 187 41.661 70.970 5.714 1.00 18.97 C -ATOM 4519 O ASP B 187 41.480 70.306 4.680 1.00 12.96 O -ATOM 4520 CB ASP B 187 42.584 69.041 7.008 1.00 26.07 C -ATOM 4521 CG ASP B 187 44.088 69.281 6.893 1.00 29.08 C -ATOM 4522 OD1 ASP B 187 44.526 70.133 6.126 1.00 34.94 O -ATOM 4523 OD2 ASP B 187 44.841 68.584 7.565 1.00 40.78 O -ATOM 4524 H ASP B 187 40.009 69.029 7.160 1.00 0.00 H -ATOM 4525 N PRO B 188 41.896 72.289 5.672 1.00 21.13 N -ATOM 4526 CA PRO B 188 41.793 73.104 4.461 1.00 22.09 C -ATOM 4527 C PRO B 188 42.770 72.609 3.389 1.00 25.91 C -ATOM 4528 O PRO B 188 42.458 72.544 2.198 1.00 23.09 O -ATOM 4529 CB PRO B 188 42.084 74.509 4.944 1.00 18.85 C -ATOM 4530 CG PRO B 188 41.822 74.469 6.427 1.00 16.09 C -ATOM 4531 CD PRO B 188 42.345 73.103 6.804 1.00 19.84 C -ATOM 4532 N ALA B 189 43.951 72.170 3.843 1.00 27.24 N -ATOM 4533 CA ALA B 189 44.980 71.688 2.938 1.00 25.65 C -ATOM 4534 C ALA B 189 44.659 70.431 2.147 1.00 27.29 C -ATOM 4535 O ALA B 189 45.068 70.321 0.987 1.00 31.23 O -ATOM 4536 CB ALA B 189 46.267 71.435 3.717 1.00 26.45 C -ATOM 4537 H ALA B 189 44.150 72.259 4.798 1.00 0.00 H -ATOM 4538 N ILE B 190 44.009 69.429 2.745 1.00 28.61 N -ATOM 4539 CA ILE B 190 43.708 68.237 1.965 1.00 26.98 C -ATOM 4540 C ILE B 190 42.227 67.998 1.725 1.00 25.24 C -ATOM 4541 O ILE B 190 41.880 66.988 1.117 1.00 29.01 O -ATOM 4542 CB ILE B 190 44.310 66.981 2.631 1.00 26.90 C -ATOM 4543 CG1 ILE B 190 43.730 66.735 4.013 1.00 23.72 C -ATOM 4544 CG2 ILE B 190 45.823 67.163 2.623 1.00 29.81 C -ATOM 4545 CD1 ILE B 190 44.294 65.457 4.664 1.00 24.61 C -ATOM 4546 H ILE B 190 43.692 69.510 3.667 1.00 0.00 H -ATOM 4547 N GLY B 191 41.337 68.861 2.220 1.00 21.70 N -ATOM 4548 CA GLY B 191 39.904 68.724 1.969 1.00 20.14 C -ATOM 4549 C GLY B 191 39.304 67.498 2.631 1.00 19.55 C -ATOM 4550 O GLY B 191 38.578 66.733 2.001 1.00 18.58 O -ATOM 4551 H GLY B 191 41.646 69.618 2.754 1.00 0.00 H -ATOM 4552 N GLU B 192 39.567 67.310 3.921 1.00 18.16 N -ATOM 4553 CA GLU B 192 39.110 66.146 4.647 1.00 17.82 C -ATOM 4554 C GLU B 192 38.736 66.574 6.026 1.00 17.80 C -ATOM 4555 O GLU B 192 39.442 67.369 6.642 1.00 18.05 O -ATOM 4556 CB GLU B 192 40.176 65.092 4.845 1.00 19.59 C -ATOM 4557 CG GLU B 192 40.630 64.344 3.601 1.00 25.37 C -ATOM 4558 CD GLU B 192 39.588 63.426 2.973 1.00 28.20 C -ATOM 4559 OE1 GLU B 192 38.639 62.998 3.637 1.00 35.26 O -ATOM 4560 OE2 GLU B 192 39.738 63.132 1.794 1.00 24.47 O -ATOM 4561 H GLU B 192 40.038 67.997 4.435 1.00 0.00 H -ATOM 4562 N PHE B 193 37.603 66.100 6.483 1.00 17.19 N -ATOM 4563 CA PHE B 193 37.232 66.316 7.868 1.00 19.01 C -ATOM 4564 C PHE B 193 37.997 65.285 8.700 1.00 16.77 C -ATOM 4565 O PHE B 193 37.911 64.096 8.403 1.00 20.05 O -ATOM 4566 CB PHE B 193 35.721 66.149 8.028 1.00 18.80 C -ATOM 4567 CG PHE B 193 34.937 67.320 7.460 1.00 13.20 C -ATOM 4568 CD1 PHE B 193 34.615 67.348 6.125 1.00 11.02 C -ATOM 4569 CD2 PHE B 193 34.568 68.363 8.280 1.00 12.01 C -ATOM 4570 CE1 PHE B 193 33.923 68.432 5.618 1.00 17.44 C -ATOM 4571 CE2 PHE B 193 33.870 69.437 7.764 1.00 17.77 C -ATOM 4572 CZ PHE B 193 33.543 69.476 6.431 1.00 16.09 C -ATOM 4573 H PHE B 193 37.060 65.601 5.845 1.00 0.00 H -ATOM 4574 N ILE B 194 38.760 65.718 9.696 1.00 17.22 N -ATOM 4575 CA ILE B 194 39.635 64.921 10.532 1.00 19.82 C -ATOM 4576 C ILE B 194 39.022 64.794 11.926 1.00 22.52 C -ATOM 4577 O ILE B 194 38.538 65.800 12.471 1.00 17.69 O -ATOM 4578 CB ILE B 194 41.028 65.636 10.597 1.00 23.81 C -ATOM 4579 CG1 ILE B 194 41.586 65.946 9.202 1.00 26.52 C -ATOM 4580 CG2 ILE B 194 42.008 64.734 11.326 1.00 20.74 C -ATOM 4581 CD1 ILE B 194 41.920 64.745 8.297 1.00 23.76 C -ATOM 4582 H ILE B 194 38.765 66.669 9.891 1.00 0.00 H -ATOM 4583 N LEU B 195 39.028 63.602 12.540 1.00 19.91 N -ATOM 4584 CA LEU B 195 38.474 63.445 13.876 1.00 23.91 C -ATOM 4585 C LEU B 195 39.349 64.183 14.872 1.00 22.99 C -ATOM 4586 O LEU B 195 40.556 63.923 14.905 1.00 29.13 O -ATOM 4587 CB LEU B 195 38.409 61.974 14.295 1.00 19.40 C -ATOM 4588 CG LEU B 195 37.900 61.674 15.718 1.00 22.06 C -ATOM 4589 CD1 LEU B 195 36.386 61.745 15.813 1.00 16.19 C -ATOM 4590 CD2 LEU B 195 38.308 60.284 16.081 1.00 17.09 C -ATOM 4591 H LEU B 195 39.472 62.843 12.113 1.00 0.00 H -ATOM 4592 N VAL B 196 38.772 65.132 15.614 1.00 20.85 N -ATOM 4593 CA VAL B 196 39.499 65.869 16.630 1.00 20.07 C -ATOM 4594 C VAL B 196 38.903 65.727 18.025 1.00 20.82 C -ATOM 4595 O VAL B 196 39.535 66.131 19.001 1.00 27.02 O -ATOM 4596 CB VAL B 196 39.592 67.389 16.273 1.00 22.42 C -ATOM 4597 CG1 VAL B 196 40.363 67.545 14.967 1.00 22.22 C -ATOM 4598 CG2 VAL B 196 38.228 68.024 16.106 1.00 24.53 C -ATOM 4599 H VAL B 196 37.844 65.359 15.428 1.00 0.00 H -ATOM 4600 N ASP B 197 37.691 65.230 18.247 1.00 25.85 N -ATOM 4601 CA ASP B 197 37.219 65.034 19.607 1.00 25.49 C -ATOM 4602 C ASP B 197 36.296 63.864 19.470 1.00 25.47 C -ATOM 4603 O ASP B 197 35.445 63.805 18.574 1.00 26.18 O -ATOM 4604 CB ASP B 197 36.468 66.241 20.127 1.00 32.31 C -ATOM 4605 CG ASP B 197 36.365 66.304 21.651 1.00 43.93 C -ATOM 4606 OD1 ASP B 197 36.874 65.422 22.348 1.00 45.17 O -ATOM 4607 OD2 ASP B 197 35.766 67.259 22.149 1.00 50.21 O -ATOM 4608 H ASP B 197 37.114 64.959 17.494 1.00 0.00 H -ATOM 4609 N ARG B 198 36.509 62.947 20.399 1.00 29.95 N -ATOM 4610 CA ARG B 198 35.973 61.629 20.195 1.00 35.33 C -ATOM 4611 C ARG B 198 34.709 61.139 20.841 1.00 34.53 C -ATOM 4612 O ARG B 198 34.075 60.306 20.210 1.00 39.01 O -ATOM 4613 CB ARG B 198 37.087 60.622 20.493 1.00 43.49 C -ATOM 4614 CG ARG B 198 37.142 59.521 19.430 1.00 51.55 C -ATOM 4615 CD ARG B 198 37.483 58.159 20.029 1.00 58.61 C -ATOM 4616 NE ARG B 198 37.082 57.064 19.150 1.00 69.63 N -ATOM 4617 CZ ARG B 198 35.801 56.711 18.930 1.00 73.49 C -ATOM 4618 NH1 ARG B 198 34.765 57.325 19.520 1.00 74.28 N -ATOM 4619 NH2 ARG B 198 35.551 55.699 18.094 1.00 74.84 N -ATOM 4620 H ARG B 198 37.057 63.158 21.182 1.00 0.00 H -ATOM 4621 HE ARG B 198 37.781 56.532 18.715 1.00 0.00 H -ATOM 4622 HH11 ARG B 198 34.919 58.092 20.143 1.00 0.00 H -ATOM 4623 HH12 ARG B 198 33.831 57.040 19.304 1.00 0.00 H -ATOM 4624 HH21 ARG B 198 36.303 55.214 17.652 1.00 0.00 H -ATOM 4625 HH22 ARG B 198 34.607 55.427 17.906 1.00 0.00 H -ATOM 4626 N ASN B 199 34.277 61.502 22.032 1.00 35.50 N -ATOM 4627 CA ASN B 199 33.017 60.950 22.520 1.00 37.27 C -ATOM 4628 C ASN B 199 32.493 62.005 23.469 1.00 35.88 C -ATOM 4629 O ASN B 199 32.635 61.922 24.690 1.00 36.78 O -ATOM 4630 CB ASN B 199 33.298 59.636 23.224 1.00 45.34 C -ATOM 4631 CG ASN B 199 32.015 59.003 23.718 1.00 58.15 C -ATOM 4632 OD1 ASN B 199 31.220 58.450 22.959 1.00 68.05 O -ATOM 4633 ND2 ASN B 199 31.748 59.069 25.010 1.00 63.19 N -ATOM 4634 H ASN B 199 34.752 62.144 22.587 1.00 0.00 H -ATOM 4635 HD21 ASN B 199 30.927 58.627 25.297 1.00 0.00 H -ATOM 4636 HD22 ASN B 199 32.351 59.567 25.598 1.00 0.00 H -ATOM 4637 N VAL B 200 31.963 63.061 22.865 1.00 30.56 N -ATOM 4638 CA VAL B 200 31.633 64.272 23.599 1.00 28.05 C -ATOM 4639 C VAL B 200 30.429 64.173 24.521 1.00 27.79 C -ATOM 4640 O VAL B 200 29.381 63.653 24.148 1.00 31.36 O -ATOM 4641 CB VAL B 200 31.452 65.396 22.572 1.00 25.49 C -ATOM 4642 CG1 VAL B 200 31.291 66.740 23.257 1.00 25.72 C -ATOM 4643 CG2 VAL B 200 32.686 65.474 21.710 1.00 20.43 C -ATOM 4644 H VAL B 200 31.732 62.971 21.916 1.00 0.00 H -ATOM 4645 N LYS B 201 30.625 64.685 25.731 1.00 29.11 N -ATOM 4646 CA LYS B 201 29.640 64.719 26.793 1.00 33.75 C -ATOM 4647 C LYS B 201 29.693 66.130 27.364 1.00 32.93 C -ATOM 4648 O LYS B 201 30.768 66.668 27.656 1.00 34.46 O -ATOM 4649 CB LYS B 201 29.972 63.714 27.903 1.00 35.37 C -ATOM 4650 CG LYS B 201 29.928 62.249 27.467 1.00 46.72 C -ATOM 4651 CD LYS B 201 28.515 61.809 27.087 1.00 51.82 C -ATOM 4652 CE LYS B 201 28.525 60.619 26.133 1.00 54.84 C -ATOM 4653 NZ LYS B 201 28.900 61.012 24.780 1.00 62.06 N -ATOM 4654 H LYS B 201 31.481 65.109 25.939 1.00 0.00 H -ATOM 4655 HZ1 LYS B 201 28.227 61.720 24.422 1.00 0.00 H -ATOM 4656 HZ2 LYS B 201 29.860 61.416 24.783 1.00 0.00 H -ATOM 4657 HZ3 LYS B 201 28.886 60.180 24.156 1.00 0.00 H -ATOM 4658 N ILE B 202 28.521 66.740 27.479 1.00 32.59 N -ATOM 4659 CA ILE B 202 28.389 68.103 27.944 1.00 31.27 C -ATOM 4660 C ILE B 202 28.460 68.130 29.463 1.00 34.57 C -ATOM 4661 O ILE B 202 28.111 67.171 30.157 1.00 35.13 O -ATOM 4662 CB ILE B 202 27.037 68.686 27.403 1.00 30.89 C -ATOM 4663 CG1 ILE B 202 26.983 70.168 27.699 1.00 25.22 C -ATOM 4664 CG2 ILE B 202 25.826 68.003 28.049 1.00 31.34 C -ATOM 4665 CD1 ILE B 202 25.809 70.885 27.041 1.00 31.86 C -ATOM 4666 H ILE B 202 27.709 66.209 27.350 1.00 0.00 H -ATOM 4667 N LYS B 203 28.954 69.262 29.968 1.00 37.03 N -ATOM 4668 CA LYS B 203 29.063 69.545 31.388 1.00 35.99 C -ATOM 4669 C LYS B 203 27.696 69.424 32.039 1.00 37.56 C -ATOM 4670 O LYS B 203 26.734 69.889 31.432 1.00 37.25 O -ATOM 4671 CB LYS B 203 29.645 70.960 31.551 1.00 36.15 C -ATOM 4672 CG LYS B 203 31.155 70.981 31.282 1.00 44.61 C -ATOM 4673 CD LYS B 203 31.792 72.348 31.064 1.00 47.64 C -ATOM 4674 CE LYS B 203 31.827 73.244 32.295 1.00 55.53 C -ATOM 4675 NZ LYS B 203 32.328 74.564 31.943 1.00 57.67 N -ATOM 4676 H LYS B 203 29.245 69.940 29.327 1.00 0.00 H -ATOM 4677 HZ1 LYS B 203 31.712 74.983 31.217 1.00 0.00 H -ATOM 4678 HZ2 LYS B 203 32.338 75.172 32.788 1.00 0.00 H -ATOM 4679 HZ3 LYS B 203 33.294 74.472 31.567 1.00 0.00 H -ATOM 4680 N LYS B 204 27.581 68.829 33.240 1.00 40.42 N -ATOM 4681 CA LYS B 204 26.295 68.655 33.899 1.00 39.23 C -ATOM 4682 C LYS B 204 25.594 69.954 34.210 1.00 40.03 C -ATOM 4683 O LYS B 204 24.378 70.046 34.008 1.00 40.28 O -ATOM 4684 CB LYS B 204 26.441 67.879 35.177 1.00 43.81 C -ATOM 4685 CG LYS B 204 26.684 66.413 34.856 1.00 52.03 C -ATOM 4686 CD LYS B 204 26.276 65.476 35.993 1.00 61.87 C -ATOM 4687 CE LYS B 204 27.061 65.610 37.305 1.00 66.06 C -ATOM 4688 NZ LYS B 204 26.525 66.625 38.196 1.00 70.27 N -ATOM 4689 H LYS B 204 28.392 68.471 33.648 1.00 0.00 H -ATOM 4690 HZ1 LYS B 204 25.541 66.392 38.442 1.00 0.00 H -ATOM 4691 HZ2 LYS B 204 27.098 66.657 39.063 1.00 0.00 H -ATOM 4692 HZ3 LYS B 204 26.554 67.553 37.728 1.00 0.00 H -ATOM 4693 N LYS B 205 26.292 70.957 34.725 1.00 40.75 N -ATOM 4694 CA LYS B 205 25.721 72.291 34.829 1.00 43.62 C -ATOM 4695 C LYS B 205 26.759 73.192 34.187 1.00 42.03 C -ATOM 4696 O LYS B 205 27.935 72.819 34.073 1.00 39.66 O -ATOM 4697 CB LYS B 205 25.469 72.764 36.280 1.00 45.84 C -ATOM 4698 CG LYS B 205 26.591 72.972 37.293 1.00 53.45 C -ATOM 4699 CD LYS B 205 25.925 73.578 38.524 1.00 63.39 C -ATOM 4700 CE LYS B 205 26.900 73.693 39.692 1.00 69.91 C -ATOM 4701 NZ LYS B 205 26.276 74.314 40.851 1.00 69.73 N -ATOM 4702 H LYS B 205 27.242 70.854 34.933 1.00 0.00 H -ATOM 4703 HZ1 LYS B 205 25.936 75.261 40.586 1.00 0.00 H -ATOM 4704 HZ2 LYS B 205 25.475 73.735 41.172 1.00 0.00 H -ATOM 4705 HZ3 LYS B 205 26.975 74.400 41.617 1.00 0.00 H -ATOM 4706 N GLY B 206 26.297 74.346 33.725 1.00 38.60 N -ATOM 4707 CA GLY B 206 27.122 75.277 32.997 1.00 36.03 C -ATOM 4708 C GLY B 206 27.126 76.598 33.722 1.00 34.31 C -ATOM 4709 O GLY B 206 26.739 76.663 34.885 1.00 35.37 O -ATOM 4710 H GLY B 206 25.480 74.705 34.099 1.00 0.00 H -ATOM 4711 N SER B 207 27.450 77.658 33.016 1.00 34.50 N -ATOM 4712 CA SER B 207 27.575 78.961 33.616 1.00 32.14 C -ATOM 4713 C SER B 207 27.146 80.058 32.669 1.00 30.81 C -ATOM 4714 O SER B 207 27.385 81.240 32.934 1.00 31.60 O -ATOM 4715 CB SER B 207 29.033 79.127 34.015 1.00 33.61 C -ATOM 4716 OG SER B 207 29.856 78.400 33.090 1.00 49.05 O -ATOM 4717 H SER B 207 27.829 77.545 32.128 1.00 0.00 H -ATOM 4718 HG SER B 207 30.032 78.905 32.287 1.00 0.00 H -ATOM 4719 N ILE B 208 26.533 79.694 31.544 1.00 27.74 N -ATOM 4720 CA ILE B 208 26.120 80.659 30.545 1.00 28.28 C -ATOM 4721 C ILE B 208 24.693 80.309 30.174 1.00 27.25 C -ATOM 4722 O ILE B 208 24.320 79.129 30.177 1.00 27.29 O -ATOM 4723 CB ILE B 208 27.059 80.579 29.296 1.00 25.37 C -ATOM 4724 CG1 ILE B 208 28.471 81.031 29.672 1.00 23.79 C -ATOM 4725 CG2 ILE B 208 26.513 81.462 28.174 1.00 23.88 C -ATOM 4726 CD1 ILE B 208 29.526 81.001 28.550 1.00 23.80 C -ATOM 4727 H ILE B 208 26.263 78.769 31.383 1.00 0.00 H -ATOM 4728 N TYR B 209 23.888 81.324 29.918 1.00 27.93 N -ATOM 4729 CA TYR B 209 22.544 81.103 29.443 1.00 26.16 C -ATOM 4730 C TYR B 209 22.485 81.886 28.137 1.00 26.47 C -ATOM 4731 O TYR B 209 23.052 82.980 28.046 1.00 29.98 O -ATOM 4732 CB TYR B 209 21.530 81.601 30.506 1.00 17.85 C -ATOM 4733 CG TYR B 209 21.406 83.100 30.737 1.00 12.94 C -ATOM 4734 CD1 TYR B 209 22.212 83.723 31.666 1.00 8.15 C -ATOM 4735 CD2 TYR B 209 20.487 83.821 29.999 1.00 5.62 C -ATOM 4736 CE1 TYR B 209 22.105 85.084 31.853 1.00 11.15 C -ATOM 4737 CE2 TYR B 209 20.395 85.183 30.155 1.00 10.17 C -ATOM 4738 CZ TYR B 209 21.206 85.804 31.085 1.00 14.02 C -ATOM 4739 OH TYR B 209 21.114 87.180 31.242 1.00 16.84 O -ATOM 4740 H TYR B 209 24.235 82.246 29.969 1.00 0.00 H -ATOM 4741 HH TYR B 209 21.646 87.442 31.998 1.00 0.00 H -ATOM 4742 N SER B 210 21.853 81.361 27.100 1.00 27.94 N -ATOM 4743 CA SER B 210 21.802 82.020 25.822 1.00 25.16 C -ATOM 4744 C SER B 210 20.343 82.177 25.416 1.00 25.36 C -ATOM 4745 O SER B 210 19.663 81.169 25.176 1.00 26.91 O -ATOM 4746 CB SER B 210 22.596 81.146 24.857 1.00 25.22 C -ATOM 4747 OG SER B 210 22.756 81.674 23.540 1.00 26.09 O -ATOM 4748 H SER B 210 21.435 80.481 27.177 1.00 0.00 H -ATOM 4749 HG SER B 210 21.887 81.885 23.202 1.00 0.00 H -ATOM 4750 N ILE B 211 19.860 83.421 25.324 1.00 22.88 N -ATOM 4751 CA ILE B 211 18.496 83.727 24.923 1.00 23.09 C -ATOM 4752 C ILE B 211 18.422 85.163 24.377 1.00 22.95 C -ATOM 4753 O ILE B 211 19.162 86.038 24.840 1.00 25.98 O -ATOM 4754 CB ILE B 211 17.575 83.514 26.161 1.00 23.70 C -ATOM 4755 CG1 ILE B 211 16.134 83.606 25.708 1.00 27.58 C -ATOM 4756 CG2 ILE B 211 17.882 84.526 27.267 1.00 25.25 C -ATOM 4757 CD1 ILE B 211 15.150 83.067 26.752 1.00 34.67 C -ATOM 4758 H ILE B 211 20.450 84.185 25.497 1.00 0.00 H -ATOM 4759 N ASN B 212 17.607 85.473 23.366 1.00 22.08 N -ATOM 4760 CA ASN B 212 17.491 86.827 22.829 1.00 22.23 C -ATOM 4761 C ASN B 212 16.634 87.638 23.788 1.00 28.32 C -ATOM 4762 O ASN B 212 15.397 87.630 23.720 1.00 31.78 O -ATOM 4763 CB ASN B 212 16.833 86.815 21.446 1.00 17.39 C -ATOM 4764 CG ASN B 212 16.729 88.166 20.719 1.00 13.91 C -ATOM 4765 OD1 ASN B 212 16.785 89.261 21.299 1.00 12.23 O -ATOM 4766 ND2 ASN B 212 16.588 88.114 19.405 1.00 11.37 N -ATOM 4767 H ASN B 212 17.058 84.755 22.975 1.00 0.00 H -ATOM 4768 HD21 ASN B 212 16.442 88.890 18.835 1.00 0.00 H -ATOM 4769 HD22 ASN B 212 16.608 87.178 19.001 1.00 0.00 H -ATOM 4770 N GLU B 213 17.254 88.366 24.725 1.00 30.39 N -ATOM 4771 CA GLU B 213 16.467 89.123 25.693 1.00 24.58 C -ATOM 4772 C GLU B 213 15.764 90.338 25.144 1.00 22.70 C -ATOM 4773 O GLU B 213 15.003 90.956 25.877 1.00 24.31 O -ATOM 4774 CB GLU B 213 17.320 89.543 26.904 1.00 25.50 C -ATOM 4775 CG GLU B 213 17.507 88.361 27.868 1.00 27.75 C -ATOM 4776 CD GLU B 213 18.002 88.740 29.254 1.00 33.55 C -ATOM 4777 OE1 GLU B 213 17.291 89.433 29.974 1.00 43.44 O -ATOM 4778 OE2 GLU B 213 19.095 88.334 29.627 1.00 33.60 O -ATOM 4779 H GLU B 213 18.231 88.312 24.783 1.00 0.00 H -ATOM 4780 N GLY B 214 15.877 90.647 23.859 1.00 22.88 N -ATOM 4781 CA GLY B 214 15.080 91.715 23.292 1.00 29.82 C -ATOM 4782 C GLY B 214 13.601 91.341 23.372 1.00 32.42 C -ATOM 4783 O GLY B 214 12.704 92.172 23.507 1.00 39.80 O -ATOM 4784 H GLY B 214 16.479 90.156 23.267 1.00 0.00 H -ATOM 4785 N TYR B 215 13.300 90.041 23.374 1.00 34.40 N -ATOM 4786 CA TYR B 215 11.935 89.560 23.466 1.00 31.74 C -ATOM 4787 C TYR B 215 11.380 89.521 24.882 1.00 34.12 C -ATOM 4788 O TYR B 215 10.277 89.003 25.063 1.00 37.10 O -ATOM 4789 CB TYR B 215 11.869 88.175 22.875 1.00 27.64 C -ATOM 4790 CG TYR B 215 12.206 88.154 21.404 1.00 28.36 C -ATOM 4791 CD1 TYR B 215 11.637 89.078 20.551 1.00 28.94 C -ATOM 4792 CD2 TYR B 215 13.058 87.186 20.923 1.00 28.38 C -ATOM 4793 CE1 TYR B 215 11.925 89.033 19.199 1.00 30.08 C -ATOM 4794 CE2 TYR B 215 13.342 87.135 19.575 1.00 30.31 C -ATOM 4795 CZ TYR B 215 12.785 88.060 18.719 1.00 29.20 C -ATOM 4796 OH TYR B 215 13.085 88.017 17.371 1.00 31.03 O -ATOM 4797 H TYR B 215 14.035 89.391 23.326 1.00 0.00 H -ATOM 4798 HH TYR B 215 13.816 87.356 17.202 1.00 0.00 H -ATOM 4799 N ALA B 216 12.052 90.080 25.901 1.00 35.24 N -ATOM 4800 CA ALA B 216 11.641 89.983 27.298 1.00 35.76 C -ATOM 4801 C ALA B 216 10.191 90.322 27.580 1.00 41.15 C -ATOM 4802 O ALA B 216 9.511 89.616 28.326 1.00 39.80 O -ATOM 4803 CB ALA B 216 12.476 90.897 28.163 1.00 33.66 C -ATOM 4804 H ALA B 216 12.888 90.560 25.703 1.00 0.00 H -ATOM 4805 N LYS B 217 9.701 91.359 26.896 1.00 43.37 N -ATOM 4806 CA LYS B 217 8.329 91.817 27.040 1.00 45.58 C -ATOM 4807 C LYS B 217 7.294 90.724 26.788 1.00 44.52 C -ATOM 4808 O LYS B 217 6.162 90.817 27.257 1.00 46.77 O -ATOM 4809 CB LYS B 217 8.115 92.997 26.081 1.00 51.77 C -ATOM 4810 CG LYS B 217 6.751 93.670 26.217 1.00 58.13 C -ATOM 4811 CD LYS B 217 6.830 95.144 25.870 1.00 64.71 C -ATOM 4812 CE LYS B 217 5.582 95.832 26.417 1.00 66.81 C -ATOM 4813 NZ LYS B 217 5.751 97.275 26.415 1.00 70.81 N -ATOM 4814 H LYS B 217 10.291 91.809 26.256 1.00 0.00 H -ATOM 4815 HZ1 LYS B 217 5.956 97.595 25.446 1.00 0.00 H -ATOM 4816 HZ2 LYS B 217 4.880 97.730 26.750 1.00 0.00 H -ATOM 4817 HZ3 LYS B 217 6.542 97.536 27.037 1.00 0.00 H -ATOM 4818 N GLU B 218 7.645 89.676 26.053 1.00 41.99 N -ATOM 4819 CA GLU B 218 6.714 88.620 25.745 1.00 37.80 C -ATOM 4820 C GLU B 218 7.131 87.256 26.259 1.00 35.04 C -ATOM 4821 O GLU B 218 6.706 86.251 25.688 1.00 35.26 O -ATOM 4822 CB GLU B 218 6.527 88.572 24.236 1.00 38.94 C -ATOM 4823 CG GLU B 218 5.782 89.765 23.658 1.00 42.90 C -ATOM 4824 CD GLU B 218 6.583 90.489 22.594 1.00 46.54 C -ATOM 4825 OE1 GLU B 218 7.245 89.842 21.772 1.00 48.66 O -ATOM 4826 OE2 GLU B 218 6.529 91.715 22.600 1.00 49.72 O -ATOM 4827 H GLU B 218 8.562 89.582 25.732 1.00 0.00 H -ATOM 4828 N PHE B 219 7.954 87.131 27.287 1.00 35.38 N -ATOM 4829 CA PHE B 219 8.319 85.805 27.720 1.00 36.01 C -ATOM 4830 C PHE B 219 7.295 85.276 28.689 1.00 41.42 C -ATOM 4831 O PHE B 219 6.604 86.045 29.366 1.00 43.16 O -ATOM 4832 CB PHE B 219 9.679 85.810 28.390 1.00 38.39 C -ATOM 4833 CG PHE B 219 10.841 85.869 27.422 1.00 33.62 C -ATOM 4834 CD1 PHE B 219 10.664 85.556 26.086 1.00 36.26 C -ATOM 4835 CD2 PHE B 219 12.077 86.240 27.901 1.00 33.67 C -ATOM 4836 CE1 PHE B 219 11.727 85.624 25.219 1.00 32.52 C -ATOM 4837 CE2 PHE B 219 13.132 86.308 27.022 1.00 32.31 C -ATOM 4838 CZ PHE B 219 12.959 86.009 25.688 1.00 32.76 C -ATOM 4839 H PHE B 219 8.184 87.901 27.849 1.00 0.00 H -ATOM 4840 N ASP B 220 7.161 83.952 28.763 1.00 42.88 N -ATOM 4841 CA ASP B 220 6.238 83.359 29.704 1.00 42.75 C -ATOM 4842 C ASP B 220 6.851 83.434 31.106 1.00 42.09 C -ATOM 4843 O ASP B 220 8.088 83.405 31.234 1.00 44.04 O -ATOM 4844 CB ASP B 220 5.934 81.896 29.284 1.00 46.06 C -ATOM 4845 CG ASP B 220 7.036 80.832 29.290 1.00 51.75 C -ATOM 4846 OD1 ASP B 220 7.561 80.493 30.353 1.00 50.28 O -ATOM 4847 OD2 ASP B 220 7.331 80.301 28.219 1.00 55.10 O -ATOM 4848 H ASP B 220 7.658 83.381 28.139 1.00 0.00 H -ATOM 4849 N PRO B 221 6.076 83.491 32.201 1.00 40.61 N -ATOM 4850 CA PRO B 221 6.571 83.603 33.565 1.00 37.69 C -ATOM 4851 C PRO B 221 7.653 82.618 33.962 1.00 32.12 C -ATOM 4852 O PRO B 221 8.431 82.919 34.864 1.00 31.36 O -ATOM 4853 CB PRO B 221 5.319 83.478 34.420 1.00 42.15 C -ATOM 4854 CG PRO B 221 4.356 82.726 33.530 1.00 39.37 C -ATOM 4855 CD PRO B 221 4.617 83.442 32.217 1.00 41.12 C -ATOM 4856 N ALA B 222 7.750 81.448 33.333 1.00 27.77 N -ATOM 4857 CA ALA B 222 8.773 80.501 33.720 1.00 32.28 C -ATOM 4858 C ALA B 222 10.152 80.951 33.247 1.00 33.45 C -ATOM 4859 O ALA B 222 11.087 81.021 34.043 1.00 38.16 O -ATOM 4860 CB ALA B 222 8.423 79.141 33.141 1.00 24.43 C -ATOM 4861 H ALA B 222 7.164 81.226 32.583 1.00 0.00 H -ATOM 4862 N ILE B 223 10.261 81.373 31.983 1.00 35.91 N -ATOM 4863 CA ILE B 223 11.502 81.860 31.386 1.00 33.73 C -ATOM 4864 C ILE B 223 11.970 83.053 32.200 1.00 33.05 C -ATOM 4865 O ILE B 223 13.084 83.082 32.704 1.00 35.82 O -ATOM 4866 CB ILE B 223 11.273 82.300 29.910 1.00 35.24 C -ATOM 4867 CG1 ILE B 223 10.893 81.121 29.024 1.00 35.59 C -ATOM 4868 CG2 ILE B 223 12.542 82.950 29.386 1.00 34.88 C -ATOM 4869 CD1 ILE B 223 11.952 80.009 28.862 1.00 35.54 C -ATOM 4870 H ILE B 223 9.447 81.397 31.443 1.00 0.00 H -ATOM 4871 N THR B 224 11.044 83.988 32.389 1.00 35.70 N -ATOM 4872 CA THR B 224 11.278 85.230 33.110 1.00 33.15 C -ATOM 4873 C THR B 224 11.850 84.999 34.509 1.00 37.01 C -ATOM 4874 O THR B 224 12.832 85.640 34.910 1.00 41.35 O -ATOM 4875 CB THR B 224 9.929 85.994 33.157 1.00 26.96 C -ATOM 4876 OG1 THR B 224 9.412 86.060 31.828 1.00 27.45 O -ATOM 4877 CG2 THR B 224 10.089 87.407 33.662 1.00 20.81 C -ATOM 4878 H THR B 224 10.160 83.833 32.007 1.00 0.00 H -ATOM 4879 HG1 THR B 224 9.072 85.228 31.487 1.00 0.00 H -ATOM 4880 N GLU B 225 11.300 84.040 35.248 1.00 42.10 N -ATOM 4881 CA GLU B 225 11.785 83.734 36.584 1.00 43.32 C -ATOM 4882 C GLU B 225 13.183 83.147 36.488 1.00 39.68 C -ATOM 4883 O GLU B 225 14.056 83.518 37.270 1.00 40.06 O -ATOM 4884 CB GLU B 225 10.858 82.732 37.267 1.00 47.22 C -ATOM 4885 CG GLU B 225 11.073 82.640 38.774 1.00 53.62 C -ATOM 4886 CD GLU B 225 10.351 81.479 39.445 1.00 54.68 C -ATOM 4887 OE1 GLU B 225 9.119 81.466 39.490 1.00 54.60 O -ATOM 4888 OE2 GLU B 225 11.033 80.583 39.937 1.00 57.80 O -ATOM 4889 H GLU B 225 10.537 83.536 34.895 1.00 0.00 H -ATOM 4890 N TYR B 226 13.434 82.267 35.521 1.00 39.93 N -ATOM 4891 CA TYR B 226 14.737 81.644 35.370 1.00 40.55 C -ATOM 4892 C TYR B 226 15.808 82.675 35.027 1.00 40.31 C -ATOM 4893 O TYR B 226 16.844 82.694 35.693 1.00 39.90 O -ATOM 4894 CB TYR B 226 14.622 80.581 34.287 1.00 42.17 C -ATOM 4895 CG TYR B 226 15.886 79.789 33.982 1.00 40.59 C -ATOM 4896 CD1 TYR B 226 16.248 78.726 34.783 1.00 40.75 C -ATOM 4897 CD2 TYR B 226 16.652 80.130 32.878 1.00 45.19 C -ATOM 4898 CE1 TYR B 226 17.380 78.003 34.477 1.00 38.98 C -ATOM 4899 CE2 TYR B 226 17.800 79.427 32.581 1.00 39.48 C -ATOM 4900 CZ TYR B 226 18.153 78.379 33.397 1.00 38.07 C -ATOM 4901 OH TYR B 226 19.339 77.729 33.162 1.00 34.24 O -ATOM 4902 H TYR B 226 12.713 82.020 34.902 1.00 0.00 H -ATOM 4903 HH TYR B 226 19.742 78.097 32.377 1.00 0.00 H -ATOM 4904 N ILE B 227 15.597 83.566 34.049 1.00 39.16 N -ATOM 4905 CA ILE B 227 16.583 84.567 33.668 1.00 36.32 C -ATOM 4906 C ILE B 227 16.948 85.414 34.872 1.00 38.87 C -ATOM 4907 O ILE B 227 18.135 85.498 35.205 1.00 43.00 O -ATOM 4908 CB ILE B 227 16.033 85.450 32.511 1.00 32.73 C -ATOM 4909 CG1 ILE B 227 16.071 84.628 31.220 1.00 27.82 C -ATOM 4910 CG2 ILE B 227 16.868 86.712 32.308 1.00 27.73 C -ATOM 4911 CD1 ILE B 227 15.427 85.344 30.005 1.00 35.04 C -ATOM 4912 H ILE B 227 14.732 83.542 33.588 1.00 0.00 H -ATOM 4913 N GLN B 228 15.989 85.967 35.609 1.00 44.84 N -ATOM 4914 CA GLN B 228 16.340 86.763 36.772 1.00 47.34 C -ATOM 4915 C GLN B 228 17.005 85.909 37.839 1.00 45.34 C -ATOM 4916 O GLN B 228 17.791 86.434 38.620 1.00 47.61 O -ATOM 4917 CB GLN B 228 15.106 87.445 37.366 1.00 53.91 C -ATOM 4918 CG GLN B 228 14.465 88.477 36.417 1.00 68.33 C -ATOM 4919 CD GLN B 228 15.345 89.671 36.024 1.00 75.89 C -ATOM 4920 OE1 GLN B 228 15.978 89.709 34.965 1.00 74.53 O -ATOM 4921 NE2 GLN B 228 15.411 90.723 36.830 1.00 77.26 N -ATOM 4922 H GLN B 228 15.047 85.842 35.362 1.00 0.00 H -ATOM 4923 HE21 GLN B 228 16.020 91.435 36.547 1.00 0.00 H -ATOM 4924 HE22 GLN B 228 14.875 90.744 37.645 1.00 0.00 H -ATOM 4925 N ARG B 229 16.795 84.597 37.880 1.00 43.97 N -ATOM 4926 CA ARG B 229 17.472 83.750 38.844 1.00 43.16 C -ATOM 4927 C ARG B 229 18.918 83.491 38.401 1.00 41.53 C -ATOM 4928 O ARG B 229 19.796 83.153 39.203 1.00 40.36 O -ATOM 4929 CB ARG B 229 16.705 82.443 38.981 1.00 43.77 C -ATOM 4930 CG ARG B 229 17.010 81.984 40.375 1.00 51.72 C -ATOM 4931 CD ARG B 229 15.896 81.256 41.063 1.00 57.13 C -ATOM 4932 NE ARG B 229 15.922 79.857 40.709 1.00 63.79 N -ATOM 4933 CZ ARG B 229 14.791 79.169 40.593 1.00 68.80 C -ATOM 4934 NH1 ARG B 229 13.591 79.736 40.752 1.00 68.57 N -ATOM 4935 NH2 ARG B 229 14.870 77.879 40.292 1.00 75.83 N -ATOM 4936 H ARG B 229 16.129 84.181 37.294 1.00 0.00 H -ATOM 4937 HE ARG B 229 16.780 79.408 40.553 1.00 0.00 H -ATOM 4938 HH11 ARG B 229 13.508 80.712 40.953 1.00 0.00 H -ATOM 4939 HH12 ARG B 229 12.765 79.183 40.644 1.00 0.00 H -ATOM 4940 HH21 ARG B 229 15.763 77.448 40.162 1.00 0.00 H -ATOM 4941 HH22 ARG B 229 14.035 77.337 40.198 1.00 0.00 H -ATOM 4942 N LYS B 230 19.212 83.670 37.108 1.00 38.31 N -ATOM 4943 CA LYS B 230 20.572 83.545 36.612 1.00 33.78 C -ATOM 4944 C LYS B 230 21.325 84.844 36.786 1.00 33.72 C -ATOM 4945 O LYS B 230 22.541 84.828 36.931 1.00 32.27 O -ATOM 4946 CB LYS B 230 20.583 83.161 35.133 1.00 28.04 C -ATOM 4947 CG LYS B 230 20.041 81.763 34.863 1.00 30.89 C -ATOM 4948 CD LYS B 230 20.467 80.812 35.990 1.00 36.85 C -ATOM 4949 CE LYS B 230 20.399 79.390 35.540 1.00 44.22 C -ATOM 4950 NZ LYS B 230 20.832 78.475 36.570 1.00 51.96 N -ATOM 4951 H LYS B 230 18.478 83.846 36.478 1.00 0.00 H -ATOM 4952 HZ1 LYS B 230 21.806 78.707 36.849 1.00 0.00 H -ATOM 4953 HZ2 LYS B 230 20.196 78.556 37.388 1.00 0.00 H -ATOM 4954 HZ3 LYS B 230 20.799 77.505 36.196 1.00 0.00 H -ATOM 4955 N LYS B 231 20.620 85.975 36.726 1.00 34.01 N -ATOM 4956 CA LYS B 231 21.199 87.299 36.889 1.00 34.87 C -ATOM 4957 C LYS B 231 21.345 87.705 38.349 1.00 37.80 C -ATOM 4958 O LYS B 231 22.206 88.506 38.717 1.00 40.93 O -ATOM 4959 CB LYS B 231 20.327 88.326 36.195 1.00 31.00 C -ATOM 4960 CG LYS B 231 20.225 88.183 34.691 1.00 26.22 C -ATOM 4961 CD LYS B 231 19.302 89.298 34.251 1.00 25.10 C -ATOM 4962 CE LYS B 231 19.377 89.596 32.759 1.00 34.67 C -ATOM 4963 NZ LYS B 231 18.580 90.759 32.387 1.00 30.65 N -ATOM 4964 H LYS B 231 19.669 85.901 36.505 1.00 0.00 H -ATOM 4965 HZ1 LYS B 231 18.919 91.593 32.908 1.00 0.00 H -ATOM 4966 HZ2 LYS B 231 18.661 90.931 31.365 1.00 0.00 H -ATOM 4967 HZ3 LYS B 231 17.582 90.590 32.630 1.00 0.00 H -ATOM 4968 N PHE B 232 20.444 87.205 39.192 1.00 41.56 N -ATOM 4969 CA PHE B 232 20.385 87.498 40.620 1.00 42.82 C -ATOM 4970 C PHE B 232 20.237 86.159 41.340 1.00 47.14 C -ATOM 4971 O PHE B 232 19.118 85.781 41.725 1.00 49.66 O -ATOM 4972 CB PHE B 232 19.169 88.375 40.956 1.00 35.17 C -ATOM 4973 CG PHE B 232 19.072 89.658 40.160 1.00 30.91 C -ATOM 4974 CD1 PHE B 232 19.786 90.762 40.573 1.00 28.79 C -ATOM 4975 CD2 PHE B 232 18.294 89.693 39.020 1.00 30.97 C -ATOM 4976 CE1 PHE B 232 19.732 91.909 39.817 1.00 34.69 C -ATOM 4977 CE2 PHE B 232 18.259 90.839 38.264 1.00 31.61 C -ATOM 4978 CZ PHE B 232 18.978 91.946 38.661 1.00 35.06 C -ATOM 4979 H PHE B 232 19.748 86.616 38.835 1.00 0.00 H -ATOM 4980 N PRO B 233 21.306 85.368 41.515 1.00 51.90 N -ATOM 4981 CA PRO B 233 21.204 83.983 41.968 1.00 57.22 C -ATOM 4982 C PRO B 233 20.800 83.801 43.434 1.00 64.03 C -ATOM 4983 O PRO B 233 21.489 84.297 44.340 1.00 65.21 O -ATOM 4984 CB PRO B 233 22.562 83.416 41.613 1.00 52.83 C -ATOM 4985 CG PRO B 233 23.491 84.581 41.766 1.00 49.50 C -ATOM 4986 CD PRO B 233 22.682 85.717 41.170 1.00 53.37 C -ATOM 4987 N PRO B 234 19.724 83.039 43.715 1.00 68.69 N -ATOM 4988 CA PRO B 234 19.000 83.065 44.978 1.00 71.36 C -ATOM 4989 C PRO B 234 19.900 82.631 46.125 1.00 75.17 C -ATOM 4990 O PRO B 234 20.012 83.275 47.163 1.00 76.89 O -ATOM 4991 CB PRO B 234 17.816 82.150 44.719 1.00 72.34 C -ATOM 4992 CG PRO B 234 18.384 81.077 43.824 1.00 70.37 C -ATOM 4993 CD PRO B 234 19.273 81.909 42.897 1.00 70.91 C -ATOM 4994 N ASP B 235 20.673 81.583 45.881 1.00 77.54 N -ATOM 4995 CA ASP B 235 21.600 81.038 46.849 1.00 81.98 C -ATOM 4996 C ASP B 235 22.854 81.887 47.049 1.00 82.07 C -ATOM 4997 O ASP B 235 23.855 81.395 47.569 1.00 82.65 O -ATOM 4998 CB ASP B 235 21.958 79.607 46.399 1.00 84.79 C -ATOM 4999 CG ASP B 235 22.611 79.463 45.027 1.00 86.37 C -ATOM 5000 OD1 ASP B 235 22.131 80.050 44.054 1.00 87.72 O -ATOM 5001 OD2 ASP B 235 23.608 78.749 44.938 1.00 89.20 O -ATOM 5002 H ASP B 235 20.627 81.173 45.002 1.00 0.00 H -ATOM 5003 N ASN B 236 22.807 83.158 46.622 1.00 82.79 N -ATOM 5004 CA ASN B 236 23.859 84.147 46.753 1.00 84.36 C -ATOM 5005 C ASN B 236 25.217 83.605 46.309 1.00 83.30 C -ATOM 5006 O ASN B 236 26.212 83.501 47.041 1.00 85.29 O -ATOM 5007 CB ASN B 236 23.873 84.627 48.210 1.00 87.08 C -ATOM 5008 CG ASN B 236 24.567 85.970 48.374 1.00 90.15 C -ATOM 5009 OD1 ASN B 236 23.947 87.025 48.465 1.00 91.59 O -ATOM 5010 ND2 ASN B 236 25.882 86.022 48.440 1.00 94.43 N -ATOM 5011 H ASN B 236 21.999 83.504 46.208 1.00 0.00 H -ATOM 5012 HD21 ASN B 236 26.290 86.899 48.552 1.00 0.00 H -ATOM 5013 HD22 ASN B 236 26.383 85.178 48.363 1.00 0.00 H -ATOM 5014 N SER B 237 25.177 83.217 45.037 1.00 79.52 N -ATOM 5015 CA SER B 237 26.317 82.669 44.324 1.00 73.48 C -ATOM 5016 C SER B 237 26.730 83.657 43.239 1.00 69.51 C -ATOM 5017 O SER B 237 26.269 84.801 43.251 1.00 71.35 O -ATOM 5018 CB SER B 237 25.874 81.336 43.752 1.00 73.04 C -ATOM 5019 OG SER B 237 24.591 81.473 43.138 1.00 76.28 O -ATOM 5020 H SER B 237 24.342 83.327 44.542 1.00 0.00 H -ATOM 5021 HG SER B 237 24.638 82.139 42.443 1.00 0.00 H -ATOM 5022 N ALA B 238 27.548 83.282 42.259 1.00 64.33 N -ATOM 5023 CA ALA B 238 27.888 84.199 41.186 1.00 57.40 C -ATOM 5024 C ALA B 238 26.821 84.006 40.110 1.00 51.17 C -ATOM 5025 O ALA B 238 26.353 82.872 39.954 1.00 47.70 O -ATOM 5026 CB ALA B 238 29.263 83.861 40.624 1.00 59.71 C -ATOM 5027 H ALA B 238 27.829 82.356 42.154 1.00 0.00 H -ATOM 5028 N PRO B 239 26.325 85.063 39.461 1.00 45.55 N -ATOM 5029 CA PRO B 239 25.460 85.010 38.294 1.00 44.36 C -ATOM 5030 C PRO B 239 26.045 84.344 37.061 1.00 42.88 C -ATOM 5031 O PRO B 239 27.261 84.195 36.925 1.00 44.20 O -ATOM 5032 CB PRO B 239 25.081 86.458 38.031 1.00 44.19 C -ATOM 5033 CG PRO B 239 26.204 87.235 38.645 1.00 46.38 C -ATOM 5034 CD PRO B 239 26.419 86.439 39.920 1.00 44.80 C -ATOM 5035 N TYR B 240 25.160 83.957 36.153 1.00 39.44 N -ATOM 5036 CA TYR B 240 25.556 83.360 34.897 1.00 36.03 C -ATOM 5037 C TYR B 240 25.965 84.416 33.889 1.00 35.08 C -ATOM 5038 O TYR B 240 25.472 85.547 33.936 1.00 36.64 O -ATOM 5039 CB TYR B 240 24.415 82.560 34.295 1.00 35.14 C -ATOM 5040 CG TYR B 240 24.348 81.126 34.773 1.00 34.79 C -ATOM 5041 CD1 TYR B 240 24.692 80.800 36.070 1.00 32.78 C -ATOM 5042 CD2 TYR B 240 23.929 80.155 33.889 1.00 33.35 C -ATOM 5043 CE1 TYR B 240 24.610 79.495 36.492 1.00 31.91 C -ATOM 5044 CE2 TYR B 240 23.848 78.847 34.310 1.00 32.67 C -ATOM 5045 CZ TYR B 240 24.178 78.535 35.608 1.00 32.44 C -ATOM 5046 OH TYR B 240 24.041 77.231 36.019 1.00 34.50 O -ATOM 5047 H TYR B 240 24.221 84.178 36.309 1.00 0.00 H -ATOM 5048 HH TYR B 240 23.936 76.685 35.245 1.00 0.00 H -ATOM 5049 N GLY B 241 26.840 84.048 32.958 1.00 27.95 N -ATOM 5050 CA GLY B 241 27.230 84.956 31.906 1.00 23.66 C -ATOM 5051 C GLY B 241 26.204 84.851 30.800 1.00 22.16 C -ATOM 5052 O GLY B 241 25.555 83.810 30.671 1.00 25.53 O -ATOM 5053 H GLY B 241 27.173 83.131 32.945 1.00 0.00 H -ATOM 5054 N ALA B 242 25.981 85.912 30.041 1.00 20.44 N -ATOM 5055 CA ALA B 242 25.063 85.867 28.926 1.00 15.23 C -ATOM 5056 C ALA B 242 25.934 85.704 27.699 1.00 19.39 C -ATOM 5057 O ALA B 242 27.060 86.186 27.715 1.00 17.97 O -ATOM 5058 CB ALA B 242 24.303 87.173 28.748 1.00 21.24 C -ATOM 5059 H ALA B 242 26.539 86.710 30.144 1.00 0.00 H -ATOM 5060 N ARG B 243 25.457 85.070 26.638 1.00 20.40 N -ATOM 5061 CA ARG B 243 26.174 84.917 25.393 1.00 20.95 C -ATOM 5062 C ARG B 243 25.094 84.646 24.372 1.00 21.67 C -ATOM 5063 O ARG B 243 24.257 83.786 24.629 1.00 23.31 O -ATOM 5064 CB ARG B 243 27.114 83.728 25.467 1.00 25.48 C -ATOM 5065 CG ARG B 243 28.521 83.968 24.935 1.00 28.75 C -ATOM 5066 CD ARG B 243 29.051 85.278 25.476 1.00 22.04 C -ATOM 5067 NE ARG B 243 30.435 85.187 25.881 1.00 22.84 N -ATOM 5068 CZ ARG B 243 30.854 85.770 26.993 1.00 15.46 C -ATOM 5069 NH1 ARG B 243 30.009 86.348 27.855 1.00 15.55 N -ATOM 5070 NH2 ARG B 243 32.154 85.711 27.258 1.00 18.76 N -ATOM 5071 H ARG B 243 24.573 84.654 26.670 1.00 0.00 H -ATOM 5072 HE ARG B 243 31.077 84.663 25.359 1.00 0.00 H -ATOM 5073 HH11 ARG B 243 29.024 86.340 27.696 1.00 0.00 H -ATOM 5074 HH12 ARG B 243 30.363 86.758 28.695 1.00 0.00 H -ATOM 5075 HH21 ARG B 243 32.793 85.243 26.653 1.00 0.00 H -ATOM 5076 HH22 ARG B 243 32.510 86.125 28.094 1.00 0.00 H -ATOM 5077 N TYR B 244 24.992 85.341 23.253 1.00 23.12 N -ATOM 5078 CA TYR B 244 23.965 85.061 22.266 1.00 19.28 C -ATOM 5079 C TYR B 244 24.447 85.550 20.922 1.00 18.80 C -ATOM 5080 O TYR B 244 24.335 86.721 20.585 1.00 20.34 O -ATOM 5081 CB TYR B 244 22.627 85.768 22.573 1.00 19.43 C -ATOM 5082 CG TYR B 244 21.450 85.185 21.771 1.00 17.87 C -ATOM 5083 CD1 TYR B 244 21.038 83.906 22.060 1.00 17.13 C -ATOM 5084 CD2 TYR B 244 20.793 85.884 20.774 1.00 11.96 C -ATOM 5085 CE1 TYR B 244 19.994 83.328 21.395 1.00 13.12 C -ATOM 5086 CE2 TYR B 244 19.735 85.305 20.095 1.00 13.13 C -ATOM 5087 CZ TYR B 244 19.359 84.031 20.421 1.00 14.09 C -ATOM 5088 OH TYR B 244 18.371 83.370 19.755 1.00 23.37 O -ATOM 5089 H TYR B 244 25.683 86.011 23.078 1.00 0.00 H -ATOM 5090 HH TYR B 244 18.260 82.487 20.097 1.00 0.00 H -ATOM 5091 N VAL B 245 24.973 84.633 20.136 1.00 17.32 N -ATOM 5092 CA VAL B 245 25.485 84.948 18.816 1.00 15.39 C -ATOM 5093 C VAL B 245 24.390 85.273 17.806 1.00 16.12 C -ATOM 5094 O VAL B 245 24.611 86.000 16.836 1.00 21.24 O -ATOM 5095 CB VAL B 245 26.344 83.736 18.418 1.00 11.52 C -ATOM 5096 CG1 VAL B 245 26.910 83.866 17.025 1.00 13.96 C -ATOM 5097 CG2 VAL B 245 27.510 83.660 19.392 1.00 11.73 C -ATOM 5098 H VAL B 245 25.114 83.742 20.505 1.00 0.00 H -ATOM 5099 N GLY B 246 23.182 84.748 18.008 1.00 21.07 N -ATOM 5100 CA GLY B 246 22.085 84.960 17.060 1.00 15.05 C -ATOM 5101 C GLY B 246 22.199 84.013 15.859 1.00 16.60 C -ATOM 5102 O GLY B 246 21.796 84.295 14.729 1.00 17.90 O -ATOM 5103 H GLY B 246 23.041 84.233 18.824 1.00 0.00 H -ATOM 5104 N SER B 247 22.726 82.820 16.071 1.00 11.10 N -ATOM 5105 CA SER B 247 22.887 81.877 14.996 1.00 15.97 C -ATOM 5106 C SER B 247 22.855 80.593 15.782 1.00 15.77 C -ATOM 5107 O SER B 247 23.769 80.309 16.565 1.00 21.84 O -ATOM 5108 CB SER B 247 24.235 82.067 14.300 1.00 13.29 C -ATOM 5109 OG SER B 247 24.458 80.985 13.412 1.00 17.96 O -ATOM 5110 H SER B 247 22.937 82.491 16.967 1.00 0.00 H -ATOM 5111 HG SER B 247 24.808 80.234 13.887 1.00 0.00 H -ATOM 5112 N MET B 248 21.812 79.815 15.573 1.00 14.41 N -ATOM 5113 CA MET B 248 21.591 78.590 16.309 1.00 15.63 C -ATOM 5114 C MET B 248 22.820 77.679 16.343 1.00 15.92 C -ATOM 5115 O MET B 248 23.248 77.258 17.424 1.00 14.27 O -ATOM 5116 CB MET B 248 20.426 77.863 15.676 1.00 12.29 C -ATOM 5117 CG MET B 248 19.808 76.931 16.669 1.00 18.90 C -ATOM 5118 SD MET B 248 18.941 75.634 15.772 1.00 26.15 S -ATOM 5119 CE MET B 248 18.277 74.891 17.232 1.00 19.54 C -ATOM 5120 H MET B 248 21.140 80.075 14.910 1.00 0.00 H -ATOM 5121 N VAL B 249 23.469 77.433 15.195 1.00 17.44 N -ATOM 5122 CA VAL B 249 24.626 76.527 15.142 1.00 19.47 C -ATOM 5123 C VAL B 249 25.779 77.037 16.007 1.00 18.09 C -ATOM 5124 O VAL B 249 26.505 76.269 16.645 1.00 22.17 O -ATOM 5125 CB VAL B 249 25.110 76.360 13.684 1.00 17.44 C -ATOM 5126 CG1 VAL B 249 26.203 75.323 13.618 1.00 22.92 C -ATOM 5127 CG2 VAL B 249 24.008 75.828 12.802 1.00 25.14 C -ATOM 5128 H VAL B 249 23.127 77.870 14.392 1.00 0.00 H -ATOM 5129 N ALA B 250 25.927 78.347 16.103 1.00 17.88 N -ATOM 5130 CA ALA B 250 27.004 78.898 16.889 1.00 20.81 C -ATOM 5131 C ALA B 250 26.689 78.782 18.377 1.00 20.36 C -ATOM 5132 O ALA B 250 27.527 78.308 19.158 1.00 23.33 O -ATOM 5133 CB ALA B 250 27.201 80.342 16.481 1.00 15.22 C -ATOM 5134 H ALA B 250 25.271 78.949 15.710 1.00 0.00 H -ATOM 5135 N ASP B 251 25.458 79.109 18.780 1.00 18.76 N -ATOM 5136 CA ASP B 251 25.095 79.010 20.181 1.00 16.24 C -ATOM 5137 C ASP B 251 24.954 77.570 20.654 1.00 17.19 C -ATOM 5138 O ASP B 251 25.438 77.239 21.730 1.00 17.78 O -ATOM 5139 CB ASP B 251 23.822 79.774 20.397 1.00 18.32 C -ATOM 5140 CG ASP B 251 24.033 81.272 20.253 1.00 16.85 C -ATOM 5141 OD1 ASP B 251 24.866 81.814 20.960 1.00 17.95 O -ATOM 5142 OD2 ASP B 251 23.380 81.905 19.432 1.00 17.43 O -ATOM 5143 H ASP B 251 24.778 79.370 18.119 1.00 0.00 H -ATOM 5144 N VAL B 252 24.416 76.632 19.885 1.00 18.74 N -ATOM 5145 CA VAL B 252 24.412 75.229 20.290 1.00 18.40 C -ATOM 5146 C VAL B 252 25.839 74.688 20.303 1.00 20.73 C -ATOM 5147 O VAL B 252 26.167 73.938 21.228 1.00 26.87 O -ATOM 5148 CB VAL B 252 23.550 74.390 19.334 1.00 14.43 C -ATOM 5149 CG1 VAL B 252 23.676 72.895 19.578 1.00 14.58 C -ATOM 5150 CG2 VAL B 252 22.105 74.783 19.589 1.00 16.07 C -ATOM 5151 H VAL B 252 24.013 76.907 19.047 1.00 0.00 H -ATOM 5152 N HIS B 253 26.736 74.993 19.359 1.00 18.98 N -ATOM 5153 CA HIS B 253 28.091 74.476 19.453 1.00 16.78 C -ATOM 5154 C HIS B 253 28.806 75.003 20.695 1.00 18.86 C -ATOM 5155 O HIS B 253 29.525 74.241 21.348 1.00 18.56 O -ATOM 5156 CB HIS B 253 28.884 74.852 18.236 1.00 19.41 C -ATOM 5157 CG HIS B 253 30.181 74.081 18.214 1.00 21.44 C -ATOM 5158 ND1 HIS B 253 30.271 72.754 18.079 1.00 24.96 N -ATOM 5159 CD2 HIS B 253 31.416 74.602 18.393 1.00 24.06 C -ATOM 5160 CE1 HIS B 253 31.528 72.428 18.182 1.00 21.63 C -ATOM 5161 NE2 HIS B 253 32.174 73.550 18.361 1.00 26.31 N -ATOM 5162 H HIS B 253 26.473 75.550 18.592 1.00 0.00 H -ATOM 5163 HD1 HIS B 253 29.535 72.135 17.894 1.00 0.00 H -ATOM 5164 HE2 HIS B 253 33.127 73.636 18.498 1.00 0.00 H -ATOM 5165 N ARG B 254 28.662 76.279 21.052 1.00 17.82 N -ATOM 5166 CA ARG B 254 29.225 76.760 22.294 1.00 17.94 C -ATOM 5167 C ARG B 254 28.576 76.046 23.481 1.00 21.15 C -ATOM 5168 O ARG B 254 29.327 75.655 24.382 1.00 22.52 O -ATOM 5169 CB ARG B 254 29.006 78.251 22.448 1.00 13.52 C -ATOM 5170 CG ARG B 254 29.510 78.735 23.818 1.00 13.85 C -ATOM 5171 CD ARG B 254 28.971 80.112 24.209 1.00 18.53 C -ATOM 5172 NE ARG B 254 27.527 80.080 24.301 1.00 18.86 N -ATOM 5173 CZ ARG B 254 26.757 80.675 23.393 1.00 16.56 C -ATOM 5174 NH1 ARG B 254 27.272 81.376 22.392 1.00 21.72 N -ATOM 5175 NH2 ARG B 254 25.446 80.566 23.510 1.00 22.21 N -ATOM 5176 H ARG B 254 28.197 76.896 20.445 1.00 0.00 H -ATOM 5177 HE ARG B 254 27.109 79.594 25.041 1.00 0.00 H -ATOM 5178 HH11 ARG B 254 28.266 81.452 22.296 1.00 0.00 H -ATOM 5179 HH12 ARG B 254 26.680 81.817 21.720 1.00 0.00 H -ATOM 5180 HH21 ARG B 254 25.049 80.049 24.268 1.00 0.00 H -ATOM 5181 HH22 ARG B 254 24.850 81.015 22.847 1.00 0.00 H -ATOM 5182 N THR B 255 27.243 75.843 23.527 1.00 21.70 N -ATOM 5183 CA THR B 255 26.582 75.146 24.622 1.00 16.96 C -ATOM 5184 C THR B 255 27.161 73.740 24.726 1.00 13.72 C -ATOM 5185 O THR B 255 27.478 73.295 25.817 1.00 19.24 O -ATOM 5186 CB THR B 255 25.056 75.085 24.358 1.00 17.73 C -ATOM 5187 OG1 THR B 255 24.559 76.408 24.154 1.00 11.67 O -ATOM 5188 CG2 THR B 255 24.337 74.421 25.520 1.00 15.79 C -ATOM 5189 H THR B 255 26.651 76.223 22.843 1.00 0.00 H -ATOM 5190 HG1 THR B 255 24.825 76.987 24.887 1.00 0.00 H -ATOM 5191 N LEU B 256 27.388 73.025 23.631 1.00 14.50 N -ATOM 5192 CA LEU B 256 27.952 71.693 23.677 1.00 15.10 C -ATOM 5193 C LEU B 256 29.372 71.702 24.228 1.00 21.17 C -ATOM 5194 O LEU B 256 29.654 70.925 25.140 1.00 28.13 O -ATOM 5195 CB LEU B 256 27.944 71.094 22.277 1.00 10.68 C -ATOM 5196 CG LEU B 256 28.568 69.720 22.049 1.00 18.01 C -ATOM 5197 CD1 LEU B 256 27.868 68.682 22.896 1.00 13.71 C -ATOM 5198 CD2 LEU B 256 28.465 69.361 20.584 1.00 15.12 C -ATOM 5199 H LEU B 256 27.189 73.422 22.759 1.00 0.00 H -ATOM 5200 N VAL B 257 30.274 72.570 23.764 1.00 17.09 N -ATOM 5201 CA VAL B 257 31.632 72.476 24.242 1.00 15.39 C -ATOM 5202 C VAL B 257 31.819 73.069 25.640 1.00 21.65 C -ATOM 5203 O VAL B 257 32.483 72.476 26.503 1.00 25.47 O -ATOM 5204 CB VAL B 257 32.600 73.141 23.212 1.00 12.02 C -ATOM 5205 CG1 VAL B 257 32.427 72.459 21.853 1.00 12.70 C -ATOM 5206 CG2 VAL B 257 32.339 74.620 23.063 1.00 23.62 C -ATOM 5207 H VAL B 257 30.011 73.265 23.124 1.00 0.00 H -ATOM 5208 N TYR B 258 31.221 74.219 25.917 1.00 24.01 N -ATOM 5209 CA TYR B 258 31.382 74.901 27.184 1.00 29.75 C -ATOM 5210 C TYR B 258 30.309 74.556 28.213 1.00 31.63 C -ATOM 5211 O TYR B 258 30.528 74.733 29.415 1.00 37.50 O -ATOM 5212 CB TYR B 258 31.385 76.408 26.910 1.00 32.52 C -ATOM 5213 CG TYR B 258 31.963 77.223 28.048 1.00 39.26 C -ATOM 5214 CD1 TYR B 258 33.317 77.136 28.329 1.00 46.31 C -ATOM 5215 CD2 TYR B 258 31.129 77.969 28.854 1.00 46.79 C -ATOM 5216 CE1 TYR B 258 33.835 77.756 29.450 1.00 50.57 C -ATOM 5217 CE2 TYR B 258 31.640 78.588 29.982 1.00 54.11 C -ATOM 5218 CZ TYR B 258 32.988 78.476 30.271 1.00 53.80 C -ATOM 5219 OH TYR B 258 33.499 79.120 31.382 1.00 54.96 O -ATOM 5220 H TYR B 258 30.630 74.620 25.256 1.00 0.00 H -ATOM 5221 HH TYR B 258 34.395 78.819 31.543 1.00 0.00 H -ATOM 5222 N GLY B 259 29.135 74.092 27.809 1.00 29.46 N -ATOM 5223 CA GLY B 259 28.066 73.870 28.753 1.00 29.12 C -ATOM 5224 C GLY B 259 27.253 75.146 28.917 1.00 29.92 C -ATOM 5225 O GLY B 259 27.664 76.256 28.563 1.00 27.91 O -ATOM 5226 H GLY B 259 28.952 73.997 26.855 1.00 0.00 H -ATOM 5227 N GLY B 260 26.077 75.008 29.499 1.00 29.33 N -ATOM 5228 CA GLY B 260 25.163 76.108 29.725 1.00 29.23 C -ATOM 5229 C GLY B 260 23.840 75.723 29.091 1.00 27.07 C -ATOM 5230 O GLY B 260 23.634 74.537 28.805 1.00 28.37 O -ATOM 5231 H GLY B 260 25.731 74.111 29.654 1.00 0.00 H -ATOM 5232 N ILE B 261 22.947 76.679 28.856 1.00 24.35 N -ATOM 5233 CA ILE B 261 21.627 76.382 28.332 1.00 20.59 C -ATOM 5234 C ILE B 261 21.316 77.368 27.228 1.00 20.44 C -ATOM 5235 O ILE B 261 21.658 78.554 27.335 1.00 20.47 O -ATOM 5236 CB ILE B 261 20.611 76.458 29.526 1.00 19.76 C -ATOM 5237 CG1 ILE B 261 19.248 75.964 29.094 1.00 19.87 C -ATOM 5238 CG2 ILE B 261 20.507 77.880 30.041 1.00 19.49 C -ATOM 5239 CD1 ILE B 261 18.249 75.826 30.250 1.00 25.24 C -ATOM 5240 H ILE B 261 23.186 77.616 29.009 1.00 0.00 H -ATOM 5241 N PHE B 262 20.701 76.889 26.160 1.00 19.83 N -ATOM 5242 CA PHE B 262 20.298 77.719 25.044 1.00 23.04 C -ATOM 5243 C PHE B 262 18.796 77.623 25.044 1.00 23.87 C -ATOM 5244 O PHE B 262 18.259 76.515 25.153 1.00 27.67 O -ATOM 5245 CB PHE B 262 20.821 77.189 23.715 1.00 16.15 C -ATOM 5246 CG PHE B 262 20.268 77.921 22.497 1.00 21.71 C -ATOM 5247 CD1 PHE B 262 20.746 79.178 22.166 1.00 19.71 C -ATOM 5248 CD2 PHE B 262 19.275 77.330 21.724 1.00 23.04 C -ATOM 5249 CE1 PHE B 262 20.237 79.824 21.048 1.00 29.54 C -ATOM 5250 CE2 PHE B 262 18.767 77.991 20.619 1.00 23.04 C -ATOM 5251 CZ PHE B 262 19.253 79.233 20.271 1.00 28.35 C -ATOM 5252 H PHE B 262 20.459 75.945 26.133 1.00 0.00 H -ATOM 5253 N MET B 263 18.132 78.757 24.880 1.00 24.10 N -ATOM 5254 CA MET B 263 16.696 78.820 24.917 1.00 25.95 C -ATOM 5255 C MET B 263 16.155 79.617 23.756 1.00 28.14 C -ATOM 5256 O MET B 263 16.586 80.746 23.513 1.00 29.42 O -ATOM 5257 CB MET B 263 16.186 79.510 26.176 1.00 26.38 C -ATOM 5258 CG MET B 263 16.439 78.832 27.505 1.00 24.41 C -ATOM 5259 SD MET B 263 16.160 79.961 28.884 1.00 41.22 S -ATOM 5260 CE MET B 263 17.786 80.630 29.040 1.00 29.47 C -ATOM 5261 H MET B 263 18.608 79.595 24.713 1.00 0.00 H -ATOM 5262 N TYR B 264 15.266 79.019 22.973 1.00 27.83 N -ATOM 5263 CA TYR B 264 14.414 79.807 22.103 1.00 32.84 C -ATOM 5264 C TYR B 264 12.988 79.311 22.440 1.00 34.91 C -ATOM 5265 O TYR B 264 12.451 78.398 21.791 1.00 34.93 O -ATOM 5266 CB TYR B 264 14.733 79.592 20.599 1.00 30.41 C -ATOM 5267 CG TYR B 264 14.245 80.790 19.759 1.00 32.08 C -ATOM 5268 CD1 TYR B 264 12.928 81.205 19.836 1.00 30.12 C -ATOM 5269 CD2 TYR B 264 15.115 81.532 18.976 1.00 34.66 C -ATOM 5270 CE1 TYR B 264 12.484 82.330 19.183 1.00 30.74 C -ATOM 5271 CE2 TYR B 264 14.670 82.655 18.297 1.00 32.32 C -ATOM 5272 CZ TYR B 264 13.343 83.023 18.374 1.00 33.21 C -ATOM 5273 OH TYR B 264 12.802 83.998 17.563 1.00 35.02 O -ATOM 5274 H TYR B 264 15.167 78.045 22.997 1.00 0.00 H -ATOM 5275 HH TYR B 264 11.937 84.270 17.846 1.00 0.00 H -ATOM 5276 N PRO B 265 12.345 79.837 23.499 1.00 36.43 N -ATOM 5277 CA PRO B 265 10.950 79.583 23.799 1.00 40.16 C -ATOM 5278 C PRO B 265 10.014 80.330 22.857 1.00 41.45 C -ATOM 5279 O PRO B 265 10.440 81.026 21.926 1.00 42.22 O -ATOM 5280 CB PRO B 265 10.839 79.991 25.254 1.00 38.07 C -ATOM 5281 CG PRO B 265 11.746 81.181 25.341 1.00 37.21 C -ATOM 5282 CD PRO B 265 12.933 80.672 24.546 1.00 38.21 C -ATOM 5283 N ALA B 266 8.718 80.156 23.076 1.00 46.53 N -ATOM 5284 CA ALA B 266 7.734 80.884 22.301 1.00 48.41 C -ATOM 5285 C ALA B 266 7.611 82.325 22.790 1.00 52.86 C -ATOM 5286 O ALA B 266 7.917 82.641 23.945 1.00 50.20 O -ATOM 5287 CB ALA B 266 6.397 80.209 22.426 1.00 48.20 C -ATOM 5288 H ALA B 266 8.430 79.530 23.776 1.00 0.00 H -ATOM 5289 N ASN B 267 7.164 83.214 21.911 1.00 59.38 N -ATOM 5290 CA ASN B 267 6.979 84.627 22.205 1.00 65.05 C -ATOM 5291 C ASN B 267 5.836 85.096 21.289 1.00 70.41 C -ATOM 5292 O ASN B 267 5.207 84.257 20.636 1.00 72.97 O -ATOM 5293 CB ASN B 267 8.290 85.413 21.924 1.00 62.35 C -ATOM 5294 CG ASN B 267 8.636 85.744 20.469 1.00 66.11 C -ATOM 5295 OD1 ASN B 267 7.933 86.464 19.748 1.00 70.53 O -ATOM 5296 ND2 ASN B 267 9.749 85.266 19.954 1.00 66.19 N -ATOM 5297 H ASN B 267 6.807 82.886 21.057 1.00 0.00 H -ATOM 5298 HD21 ASN B 267 9.926 85.503 19.019 1.00 0.00 H -ATOM 5299 HD22 ASN B 267 10.335 84.712 20.512 1.00 0.00 H -ATOM 5300 N LYS B 268 5.550 86.402 21.169 1.00 75.89 N -ATOM 5301 CA LYS B 268 4.478 86.961 20.343 1.00 76.97 C -ATOM 5302 C LYS B 268 4.489 86.539 18.885 1.00 74.98 C -ATOM 5303 O LYS B 268 3.551 85.879 18.440 1.00 75.26 O -ATOM 5304 CB LYS B 268 4.541 88.503 20.460 1.00 80.82 C -ATOM 5305 CG LYS B 268 3.720 89.502 19.611 1.00 86.13 C -ATOM 5306 CD LYS B 268 4.300 89.912 18.241 1.00 87.35 C -ATOM 5307 CE LYS B 268 5.664 90.625 18.267 1.00 90.20 C -ATOM 5308 NZ LYS B 268 6.791 89.767 18.615 1.00 90.66 N -ATOM 5309 H LYS B 268 6.106 87.019 21.681 1.00 0.00 H -ATOM 5310 HZ1 LYS B 268 6.860 88.981 17.937 1.00 0.00 H -ATOM 5311 HZ2 LYS B 268 7.668 90.326 18.582 1.00 0.00 H -ATOM 5312 HZ3 LYS B 268 6.661 89.388 19.574 1.00 0.00 H -ATOM 5313 N LYS B 269 5.519 86.880 18.118 1.00 74.14 N -ATOM 5314 CA LYS B 269 5.495 86.556 16.702 1.00 76.04 C -ATOM 5315 C LYS B 269 5.845 85.096 16.469 1.00 74.69 C -ATOM 5316 O LYS B 269 5.763 84.602 15.341 1.00 75.56 O -ATOM 5317 CB LYS B 269 6.480 87.418 15.928 1.00 79.51 C -ATOM 5318 CG LYS B 269 5.899 87.766 14.565 1.00 85.10 C -ATOM 5319 CD LYS B 269 6.977 88.093 13.540 1.00 91.45 C -ATOM 5320 CE LYS B 269 7.711 86.838 13.073 1.00 92.20 C -ATOM 5321 NZ LYS B 269 6.809 85.944 12.370 1.00 95.27 N -ATOM 5322 H LYS B 269 6.328 87.256 18.525 1.00 0.00 H -ATOM 5323 HZ1 LYS B 269 6.031 85.668 13.003 1.00 0.00 H -ATOM 5324 HZ2 LYS B 269 6.424 86.434 11.538 1.00 0.00 H -ATOM 5325 HZ3 LYS B 269 7.325 85.094 12.066 1.00 0.00 H -ATOM 5326 N SER B 270 6.207 84.373 17.529 1.00 70.76 N -ATOM 5327 CA SER B 270 6.588 82.986 17.399 1.00 64.51 C -ATOM 5328 C SER B 270 5.847 82.198 18.495 1.00 59.88 C -ATOM 5329 O SER B 270 6.464 81.660 19.426 1.00 59.39 O -ATOM 5330 CB SER B 270 8.122 82.920 17.537 1.00 66.77 C -ATOM 5331 OG SER B 270 8.845 84.084 17.102 1.00 67.26 O -ATOM 5332 H SER B 270 6.167 84.763 18.420 1.00 0.00 H -ATOM 5333 HG SER B 270 9.771 83.861 16.984 1.00 0.00 H -ATOM 5334 N PRO B 271 4.511 82.077 18.476 1.00 56.90 N -ATOM 5335 CA PRO B 271 3.718 81.417 19.519 1.00 54.29 C -ATOM 5336 C PRO B 271 4.034 79.931 19.730 1.00 53.14 C -ATOM 5337 O PRO B 271 3.818 79.385 20.809 1.00 51.19 O -ATOM 5338 CB PRO B 271 2.295 81.659 19.086 1.00 53.42 C -ATOM 5339 CG PRO B 271 2.379 82.885 18.215 1.00 51.44 C -ATOM 5340 CD PRO B 271 3.632 82.588 17.433 1.00 54.77 C -ATOM 5341 N LYS B 272 4.527 79.230 18.708 1.00 51.49 N -ATOM 5342 CA LYS B 272 4.910 77.828 18.845 1.00 51.43 C -ATOM 5343 C LYS B 272 6.437 77.790 18.710 1.00 49.43 C -ATOM 5344 O LYS B 272 7.010 76.800 18.254 1.00 47.74 O -ATOM 5345 CB LYS B 272 4.295 76.962 17.733 1.00 53.87 C -ATOM 5346 CG LYS B 272 2.939 77.342 17.133 1.00 61.13 C -ATOM 5347 CD LYS B 272 1.759 77.065 18.055 1.00 66.55 C -ATOM 5348 CE LYS B 272 0.434 77.549 17.447 1.00 67.10 C -ATOM 5349 NZ LYS B 272 0.028 76.795 16.271 1.00 64.78 N -ATOM 5350 H LYS B 272 4.660 79.671 17.846 1.00 0.00 H -ATOM 5351 HZ1 LYS B 272 0.768 76.856 15.543 1.00 0.00 H -ATOM 5352 HZ2 LYS B 272 -0.123 75.800 16.531 1.00 0.00 H -ATOM 5353 HZ3 LYS B 272 -0.858 77.193 15.898 1.00 0.00 H -ATOM 5354 N GLY B 273 7.162 78.840 19.113 1.00 47.10 N -ATOM 5355 CA GLY B 273 8.605 78.899 18.929 1.00 43.23 C -ATOM 5356 C GLY B 273 8.906 79.360 17.514 1.00 42.96 C -ATOM 5357 O GLY B 273 7.978 79.624 16.738 1.00 43.60 O -ATOM 5358 H GLY B 273 6.712 79.620 19.493 1.00 0.00 H -ATOM 5359 N LYS B 274 10.178 79.555 17.170 1.00 38.94 N -ATOM 5360 CA LYS B 274 10.515 79.978 15.810 1.00 34.15 C -ATOM 5361 C LYS B 274 11.123 78.855 14.982 1.00 32.39 C -ATOM 5362 O LYS B 274 10.835 78.650 13.803 1.00 33.32 O -ATOM 5363 CB LYS B 274 11.503 81.181 15.864 1.00 34.97 C -ATOM 5364 CG LYS B 274 12.089 81.658 14.528 1.00 31.35 C -ATOM 5365 CD LYS B 274 13.209 82.676 14.656 1.00 27.92 C -ATOM 5366 CE LYS B 274 13.665 82.939 13.231 1.00 32.55 C -ATOM 5367 NZ LYS B 274 14.581 84.057 13.154 1.00 37.23 N -ATOM 5368 H LYS B 274 10.865 79.392 17.844 1.00 0.00 H -ATOM 5369 HZ1 LYS B 274 14.150 84.895 13.596 1.00 0.00 H -ATOM 5370 HZ2 LYS B 274 15.462 83.816 13.648 1.00 0.00 H -ATOM 5371 HZ3 LYS B 274 14.785 84.264 12.155 1.00 0.00 H -ATOM 5372 N LEU B 275 11.999 78.116 15.640 1.00 30.51 N -ATOM 5373 CA LEU B 275 12.826 77.149 14.968 1.00 29.48 C -ATOM 5374 C LEU B 275 12.036 75.931 14.531 1.00 28.15 C -ATOM 5375 O LEU B 275 11.153 75.441 15.227 1.00 30.12 O -ATOM 5376 CB LEU B 275 13.988 76.810 15.932 1.00 28.66 C -ATOM 5377 CG LEU B 275 14.841 78.000 16.456 1.00 31.16 C -ATOM 5378 CD1 LEU B 275 15.882 77.511 17.440 1.00 21.35 C -ATOM 5379 CD2 LEU B 275 15.504 78.715 15.289 1.00 24.56 C -ATOM 5380 H LEU B 275 11.988 78.113 16.613 1.00 0.00 H -ATOM 5381 N ARG B 276 12.299 75.525 13.303 1.00 25.29 N -ATOM 5382 CA ARG B 276 11.652 74.384 12.715 1.00 28.69 C -ATOM 5383 C ARG B 276 12.053 73.073 13.362 1.00 29.01 C -ATOM 5384 O ARG B 276 13.229 72.726 13.522 1.00 32.79 O -ATOM 5385 CB ARG B 276 11.980 74.336 11.252 1.00 26.56 C -ATOM 5386 CG ARG B 276 11.137 75.233 10.366 1.00 37.81 C -ATOM 5387 CD ARG B 276 11.200 76.708 10.652 1.00 47.95 C -ATOM 5388 NE ARG B 276 12.550 77.240 10.671 1.00 61.09 N -ATOM 5389 CZ ARG B 276 12.846 78.428 10.131 1.00 63.44 C -ATOM 5390 NH1 ARG B 276 11.941 79.146 9.452 1.00 64.31 N -ATOM 5391 NH2 ARG B 276 14.095 78.892 10.228 1.00 67.41 N -ATOM 5392 H ARG B 276 12.935 76.038 12.771 1.00 0.00 H -ATOM 5393 HE ARG B 276 13.263 76.716 11.092 1.00 0.00 H -ATOM 5394 HH11 ARG B 276 11.008 78.805 9.323 1.00 0.00 H -ATOM 5395 HH12 ARG B 276 12.206 80.025 9.052 1.00 0.00 H -ATOM 5396 HH21 ARG B 276 14.791 78.353 10.698 1.00 0.00 H -ATOM 5397 HH22 ARG B 276 14.337 79.771 9.820 1.00 0.00 H -ATOM 5398 N LEU B 277 11.042 72.285 13.668 1.00 31.60 N -ATOM 5399 CA LEU B 277 11.218 71.014 14.323 1.00 31.49 C -ATOM 5400 C LEU B 277 12.064 70.007 13.551 1.00 31.27 C -ATOM 5401 O LEU B 277 13.119 69.616 14.053 1.00 35.67 O -ATOM 5402 CB LEU B 277 9.837 70.451 14.609 1.00 30.94 C -ATOM 5403 CG LEU B 277 9.740 69.123 15.318 1.00 31.02 C -ATOM 5404 CD1 LEU B 277 10.285 69.230 16.733 1.00 33.15 C -ATOM 5405 CD2 LEU B 277 8.297 68.692 15.293 1.00 28.88 C -ATOM 5406 H LEU B 277 10.136 72.607 13.477 1.00 0.00 H -ATOM 5407 N LEU B 278 11.730 69.629 12.321 1.00 30.12 N -ATOM 5408 CA LEU B 278 12.428 68.526 11.670 1.00 32.81 C -ATOM 5409 C LEU B 278 13.912 68.643 11.370 1.00 33.45 C -ATOM 5410 O LEU B 278 14.642 67.649 11.403 1.00 34.51 O -ATOM 5411 CB LEU B 278 11.746 68.163 10.348 1.00 31.03 C -ATOM 5412 CG LEU B 278 10.479 67.325 10.324 1.00 31.55 C -ATOM 5413 CD1 LEU B 278 10.280 66.830 8.898 1.00 27.15 C -ATOM 5414 CD2 LEU B 278 10.597 66.103 11.222 1.00 26.61 C -ATOM 5415 H LEU B 278 11.004 70.092 11.854 1.00 0.00 H -ATOM 5416 N TYR B 279 14.367 69.860 11.072 1.00 32.74 N -ATOM 5417 CA TYR B 279 15.741 70.059 10.644 1.00 30.02 C -ATOM 5418 C TYR B 279 16.544 71.122 11.371 1.00 29.92 C -ATOM 5419 O TYR B 279 17.589 71.553 10.892 1.00 30.43 O -ATOM 5420 CB TYR B 279 15.755 70.360 9.148 1.00 25.30 C -ATOM 5421 CG TYR B 279 14.695 71.337 8.693 1.00 23.49 C -ATOM 5422 CD1 TYR B 279 14.845 72.697 8.868 1.00 25.21 C -ATOM 5423 CD2 TYR B 279 13.559 70.822 8.119 1.00 26.44 C -ATOM 5424 CE1 TYR B 279 13.825 73.535 8.485 1.00 31.40 C -ATOM 5425 CE2 TYR B 279 12.535 71.658 7.733 1.00 31.00 C -ATOM 5426 CZ TYR B 279 12.666 73.012 7.932 1.00 30.88 C -ATOM 5427 OH TYR B 279 11.607 73.844 7.589 1.00 25.83 O -ATOM 5428 H TYR B 279 13.764 70.625 11.138 1.00 0.00 H -ATOM 5429 HH TYR B 279 11.839 74.754 7.816 1.00 0.00 H -ATOM 5430 N GLU B 280 16.056 71.622 12.496 1.00 27.62 N -ATOM 5431 CA GLU B 280 16.854 72.525 13.301 1.00 25.71 C -ATOM 5432 C GLU B 280 16.681 71.912 14.679 1.00 25.71 C -ATOM 5433 O GLU B 280 17.589 71.212 15.127 1.00 30.73 O -ATOM 5434 CB GLU B 280 16.313 73.963 13.256 1.00 24.39 C -ATOM 5435 CG GLU B 280 16.195 74.604 11.852 1.00 23.95 C -ATOM 5436 CD GLU B 280 15.775 76.070 11.818 1.00 20.96 C -ATOM 5437 OE1 GLU B 280 15.117 76.541 12.733 1.00 29.41 O -ATOM 5438 OE2 GLU B 280 16.112 76.778 10.880 1.00 29.89 O -ATOM 5439 H GLU B 280 15.170 71.355 12.807 1.00 0.00 H -ATOM 5440 N CYS B 281 15.504 71.968 15.311 1.00 26.96 N -ATOM 5441 CA CYS B 281 15.314 71.458 16.661 1.00 24.80 C -ATOM 5442 C CYS B 281 15.644 69.997 16.907 1.00 25.19 C -ATOM 5443 O CYS B 281 16.357 69.656 17.857 1.00 25.54 O -ATOM 5444 CB CYS B 281 13.889 71.685 17.086 1.00 28.57 C -ATOM 5445 SG CYS B 281 13.472 73.428 17.269 1.00 30.42 S -ATOM 5446 H CYS B 281 14.741 72.393 14.864 1.00 0.00 H -ATOM 5447 N ASN B 282 15.173 69.088 16.064 1.00 22.25 N -ATOM 5448 CA ASN B 282 15.442 67.681 16.295 1.00 23.50 C -ATOM 5449 C ASN B 282 16.873 67.258 16.058 1.00 24.37 C -ATOM 5450 O ASN B 282 17.331 66.441 16.867 1.00 24.70 O -ATOM 5451 CB ASN B 282 14.555 66.781 15.439 1.00 21.18 C -ATOM 5452 CG ASN B 282 13.220 66.465 16.078 1.00 14.79 C -ATOM 5453 OD1 ASN B 282 12.250 66.208 15.380 1.00 20.07 O -ATOM 5454 ND2 ASN B 282 13.029 66.464 17.390 1.00 16.61 N -ATOM 5455 H ASN B 282 14.640 69.364 15.285 1.00 0.00 H -ATOM 5456 HD21 ASN B 282 12.116 66.250 17.700 1.00 0.00 H -ATOM 5457 HD22 ASN B 282 13.762 66.672 18.000 1.00 0.00 H -ATOM 5458 N PRO B 283 17.641 67.747 15.054 1.00 25.84 N -ATOM 5459 CA PRO B 283 19.065 67.448 14.911 1.00 23.80 C -ATOM 5460 C PRO B 283 19.876 67.927 16.105 1.00 25.02 C -ATOM 5461 O PRO B 283 20.687 67.171 16.661 1.00 24.37 O -ATOM 5462 CB PRO B 283 19.456 68.110 13.617 1.00 27.17 C -ATOM 5463 CG PRO B 283 18.190 68.012 12.798 1.00 28.75 C -ATOM 5464 CD PRO B 283 17.168 68.423 13.841 1.00 22.26 C -ATOM 5465 N MET B 284 19.621 69.152 16.563 1.00 21.66 N -ATOM 5466 CA MET B 284 20.330 69.652 17.721 1.00 23.81 C -ATOM 5467 C MET B 284 19.932 68.885 18.968 1.00 26.28 C -ATOM 5468 O MET B 284 20.817 68.533 19.753 1.00 28.70 O -ATOM 5469 CB MET B 284 20.047 71.121 17.912 1.00 20.34 C -ATOM 5470 CG MET B 284 20.573 71.856 16.709 1.00 26.11 C -ATOM 5471 SD MET B 284 22.327 71.551 16.409 1.00 26.97 S -ATOM 5472 CE MET B 284 22.595 72.976 15.402 1.00 18.97 C -ATOM 5473 H MET B 284 18.964 69.723 16.105 1.00 0.00 H -ATOM 5474 N ALA B 285 18.645 68.553 19.162 1.00 30.58 N -ATOM 5475 CA ALA B 285 18.185 67.778 20.317 1.00 27.58 C -ATOM 5476 C ALA B 285 18.796 66.375 20.375 1.00 27.85 C -ATOM 5477 O ALA B 285 19.216 65.900 21.440 1.00 24.54 O -ATOM 5478 CB ALA B 285 16.684 67.647 20.261 1.00 29.31 C -ATOM 5479 H ALA B 285 17.982 68.873 18.517 1.00 0.00 H -ATOM 5480 N TYR B 286 18.885 65.697 19.231 1.00 23.53 N -ATOM 5481 CA TYR B 286 19.521 64.396 19.190 1.00 24.94 C -ATOM 5482 C TYR B 286 21.012 64.546 19.516 1.00 24.62 C -ATOM 5483 O TYR B 286 21.538 63.744 20.294 1.00 25.87 O -ATOM 5484 CB TYR B 286 19.311 63.805 17.806 1.00 25.59 C -ATOM 5485 CG TYR B 286 19.761 62.356 17.626 1.00 31.77 C -ATOM 5486 CD1 TYR B 286 18.874 61.324 17.845 1.00 31.80 C -ATOM 5487 CD2 TYR B 286 21.036 62.077 17.182 1.00 32.55 C -ATOM 5488 CE1 TYR B 286 19.256 60.025 17.612 1.00 33.53 C -ATOM 5489 CE2 TYR B 286 21.424 60.780 16.952 1.00 38.11 C -ATOM 5490 CZ TYR B 286 20.535 59.763 17.182 1.00 38.34 C -ATOM 5491 OH TYR B 286 20.978 58.462 17.028 1.00 50.67 O -ATOM 5492 H TYR B 286 18.507 66.080 18.413 1.00 0.00 H -ATOM 5493 HH TYR B 286 21.643 58.445 16.337 1.00 0.00 H -ATOM 5494 N VAL B 287 21.719 65.550 18.971 1.00 22.23 N -ATOM 5495 CA VAL B 287 23.122 65.763 19.283 1.00 20.36 C -ATOM 5496 C VAL B 287 23.255 66.011 20.778 1.00 19.40 C -ATOM 5497 O VAL B 287 24.012 65.336 21.473 1.00 22.72 O -ATOM 5498 CB VAL B 287 23.687 66.972 18.458 1.00 17.38 C -ATOM 5499 CG1 VAL B 287 25.079 67.333 18.952 1.00 21.80 C -ATOM 5500 CG2 VAL B 287 23.887 66.602 16.989 1.00 8.97 C -ATOM 5501 H VAL B 287 21.291 66.133 18.304 1.00 0.00 H -ATOM 5502 N MET B 288 22.437 66.895 21.314 1.00 24.38 N -ATOM 5503 CA MET B 288 22.470 67.241 22.723 1.00 28.13 C -ATOM 5504 C MET B 288 22.184 66.070 23.670 1.00 33.19 C -ATOM 5505 O MET B 288 22.943 65.862 24.624 1.00 34.20 O -ATOM 5506 CB MET B 288 21.481 68.370 22.919 1.00 23.97 C -ATOM 5507 CG MET B 288 21.734 69.183 24.156 1.00 28.78 C -ATOM 5508 SD MET B 288 23.442 69.761 24.228 1.00 34.19 S -ATOM 5509 CE MET B 288 23.628 70.671 22.724 1.00 30.54 C -ATOM 5510 H MET B 288 21.781 67.307 20.725 1.00 0.00 H -ATOM 5511 N GLU B 289 21.155 65.248 23.453 1.00 34.80 N -ATOM 5512 CA GLU B 289 20.890 64.115 24.329 1.00 37.68 C -ATOM 5513 C GLU B 289 21.948 63.039 24.159 1.00 36.16 C -ATOM 5514 O GLU B 289 22.374 62.454 25.154 1.00 37.16 O -ATOM 5515 CB GLU B 289 19.487 63.529 24.060 1.00 42.63 C -ATOM 5516 CG GLU B 289 18.407 64.400 24.749 1.00 53.24 C -ATOM 5517 CD GLU B 289 16.935 63.980 24.664 1.00 54.96 C -ATOM 5518 OE1 GLU B 289 16.648 62.788 24.515 1.00 54.57 O -ATOM 5519 OE2 GLU B 289 16.072 64.861 24.767 1.00 53.47 O -ATOM 5520 H GLU B 289 20.555 65.427 22.705 1.00 0.00 H -ATOM 5521 N LYS B 290 22.466 62.764 22.957 1.00 35.33 N -ATOM 5522 CA LYS B 290 23.560 61.813 22.798 1.00 33.58 C -ATOM 5523 C LYS B 290 24.857 62.271 23.498 1.00 35.86 C -ATOM 5524 O LYS B 290 25.775 61.488 23.765 1.00 33.18 O -ATOM 5525 CB LYS B 290 23.817 61.610 21.321 1.00 33.27 C -ATOM 5526 CG LYS B 290 23.448 60.220 20.848 1.00 39.38 C -ATOM 5527 CD LYS B 290 21.964 59.944 21.073 1.00 44.60 C -ATOM 5528 CE LYS B 290 21.614 58.536 20.639 1.00 46.01 C -ATOM 5529 NZ LYS B 290 22.344 57.565 21.427 1.00 46.72 N -ATOM 5530 H LYS B 290 22.114 63.234 22.167 1.00 0.00 H -ATOM 5531 HZ1 LYS B 290 22.109 57.686 22.432 1.00 0.00 H -ATOM 5532 HZ2 LYS B 290 22.088 56.605 21.117 1.00 0.00 H -ATOM 5533 HZ3 LYS B 290 23.365 57.712 21.291 1.00 0.00 H -ATOM 5534 N ALA B 291 24.955 63.565 23.792 1.00 34.79 N -ATOM 5535 CA ALA B 291 26.060 64.106 24.544 1.00 34.23 C -ATOM 5536 C ALA B 291 25.678 64.234 26.020 1.00 33.49 C -ATOM 5537 O ALA B 291 26.330 64.966 26.770 1.00 36.28 O -ATOM 5538 CB ALA B 291 26.404 65.472 23.993 1.00 32.41 C -ATOM 5539 H ALA B 291 24.290 64.195 23.439 1.00 0.00 H -ATOM 5540 N GLY B 292 24.617 63.587 26.507 1.00 31.53 N -ATOM 5541 CA GLY B 292 24.237 63.647 27.914 1.00 26.51 C -ATOM 5542 C GLY B 292 23.462 64.882 28.365 1.00 25.16 C -ATOM 5543 O GLY B 292 23.268 65.082 29.565 1.00 24.19 O -ATOM 5544 H GLY B 292 24.073 63.042 25.902 1.00 0.00 H -ATOM 5545 N GLY B 293 22.993 65.719 27.451 1.00 27.03 N -ATOM 5546 CA GLY B 293 22.234 66.902 27.819 1.00 27.12 C -ATOM 5547 C GLY B 293 20.749 66.683 27.596 1.00 27.62 C -ATOM 5548 O GLY B 293 20.315 65.596 27.220 1.00 25.88 O -ATOM 5549 H GLY B 293 23.091 65.492 26.509 1.00 0.00 H -ATOM 5550 N LEU B 294 19.939 67.711 27.775 1.00 27.07 N -ATOM 5551 CA LEU B 294 18.508 67.576 27.617 1.00 31.63 C -ATOM 5552 C LEU B 294 17.979 68.567 26.596 1.00 34.31 C -ATOM 5553 O LEU B 294 18.585 69.626 26.394 1.00 37.69 O -ATOM 5554 CB LEU B 294 17.807 67.827 28.940 1.00 31.35 C -ATOM 5555 CG LEU B 294 18.075 66.921 30.140 1.00 33.98 C -ATOM 5556 CD1 LEU B 294 17.433 67.517 31.388 1.00 29.03 C -ATOM 5557 CD2 LEU B 294 17.532 65.530 29.856 1.00 32.56 C -ATOM 5558 H LEU B 294 20.326 68.597 27.948 1.00 0.00 H -ATOM 5559 N ALA B 295 16.862 68.242 25.942 1.00 35.43 N -ATOM 5560 CA ALA B 295 16.215 69.158 25.017 1.00 36.61 C -ATOM 5561 C ALA B 295 14.711 69.012 25.190 1.00 36.78 C -ATOM 5562 O ALA B 295 14.138 67.941 24.945 1.00 37.02 O -ATOM 5563 CB ALA B 295 16.549 68.830 23.574 1.00 35.65 C -ATOM 5564 H ALA B 295 16.469 67.353 26.054 1.00 0.00 H -ATOM 5565 N THR B 296 14.060 70.099 25.596 1.00 36.16 N -ATOM 5566 CA THR B 296 12.645 70.114 25.910 1.00 32.71 C -ATOM 5567 C THR B 296 11.987 71.355 25.329 1.00 33.87 C -ATOM 5568 O THR B 296 12.612 72.365 24.991 1.00 33.52 O -ATOM 5569 CB THR B 296 12.496 70.055 27.458 1.00 31.57 C -ATOM 5570 OG1 THR B 296 11.111 70.088 27.803 1.00 29.73 O -ATOM 5571 CG2 THR B 296 13.230 71.203 28.104 1.00 21.23 C -ATOM 5572 H THR B 296 14.552 70.947 25.645 1.00 0.00 H -ATOM 5573 HG1 THR B 296 10.974 69.764 28.707 1.00 0.00 H -ATOM 5574 N THR B 297 10.683 71.222 25.210 1.00 34.43 N -ATOM 5575 CA THR B 297 9.812 72.298 24.794 1.00 34.35 C -ATOM 5576 C THR B 297 9.534 73.172 26.024 1.00 32.62 C -ATOM 5577 O THR B 297 9.162 74.344 25.940 1.00 29.76 O -ATOM 5578 CB THR B 297 8.553 71.616 24.237 1.00 35.59 C -ATOM 5579 OG1 THR B 297 8.963 70.939 23.056 1.00 36.06 O -ATOM 5580 CG2 THR B 297 7.412 72.572 23.934 1.00 46.05 C -ATOM 5581 H THR B 297 10.283 70.358 25.434 1.00 0.00 H -ATOM 5582 HG1 THR B 297 9.727 70.385 23.226 1.00 0.00 H -ATOM 5583 N GLY B 298 9.756 72.618 27.213 1.00 31.97 N -ATOM 5584 CA GLY B 298 9.333 73.246 28.444 1.00 36.46 C -ATOM 5585 C GLY B 298 8.254 72.325 29.003 1.00 40.42 C -ATOM 5586 O GLY B 298 8.026 72.277 30.207 1.00 38.64 O -ATOM 5587 H GLY B 298 10.197 71.740 27.270 1.00 0.00 H -ATOM 5588 N LYS B 299 7.555 71.622 28.103 1.00 44.31 N -ATOM 5589 CA LYS B 299 6.590 70.584 28.414 1.00 48.04 C -ATOM 5590 C LYS B 299 7.292 69.308 27.944 1.00 49.08 C -ATOM 5591 O LYS B 299 8.322 68.944 28.515 1.00 56.71 O -ATOM 5592 CB LYS B 299 5.287 70.853 27.643 1.00 48.62 C -ATOM 5593 CG LYS B 299 4.509 72.027 28.209 1.00 56.06 C -ATOM 5594 CD LYS B 299 3.885 71.591 29.531 1.00 63.98 C -ATOM 5595 CE LYS B 299 3.915 72.701 30.567 1.00 67.32 C -ATOM 5596 NZ LYS B 299 5.255 72.867 31.093 1.00 71.71 N -ATOM 5597 H LYS B 299 7.752 71.777 27.167 1.00 0.00 H -ATOM 5598 HZ1 LYS B 299 5.913 73.107 30.324 1.00 0.00 H -ATOM 5599 HZ2 LYS B 299 5.257 73.632 31.799 1.00 0.00 H -ATOM 5600 HZ3 LYS B 299 5.554 71.980 31.544 1.00 0.00 H -ATOM 5601 N GLU B 300 6.874 68.638 26.872 1.00 45.79 N -ATOM 5602 CA GLU B 300 7.519 67.430 26.397 1.00 41.48 C -ATOM 5603 C GLU B 300 8.959 67.593 25.905 1.00 38.21 C -ATOM 5604 O GLU B 300 9.448 68.683 25.573 1.00 36.58 O -ATOM 5605 CB GLU B 300 6.685 66.829 25.267 1.00 44.44 C -ATOM 5606 CG GLU B 300 6.658 67.618 23.957 1.00 54.22 C -ATOM 5607 CD GLU B 300 5.555 68.658 23.779 1.00 62.70 C -ATOM 5608 OE1 GLU B 300 5.570 69.688 24.455 1.00 68.82 O -ATOM 5609 OE2 GLU B 300 4.686 68.446 22.928 1.00 65.96 O -ATOM 5610 H GLU B 300 6.098 68.942 26.380 1.00 0.00 H -ATOM 5611 N ALA B 301 9.620 66.446 25.855 1.00 30.78 N -ATOM 5612 CA ALA B 301 10.939 66.345 25.288 1.00 27.00 C -ATOM 5613 C ALA B 301 10.763 66.521 23.787 1.00 29.69 C -ATOM 5614 O ALA B 301 9.892 65.888 23.172 1.00 28.39 O -ATOM 5615 CB ALA B 301 11.532 64.974 25.533 1.00 29.61 C -ATOM 5616 H ALA B 301 9.177 65.630 26.164 1.00 0.00 H -ATOM 5617 N VAL B 302 11.630 67.341 23.185 1.00 28.90 N -ATOM 5618 CA VAL B 302 11.548 67.647 21.764 1.00 26.36 C -ATOM 5619 C VAL B 302 11.600 66.368 20.937 1.00 30.02 C -ATOM 5620 O VAL B 302 10.845 66.236 19.976 1.00 23.06 O -ATOM 5621 CB VAL B 302 12.709 68.591 21.347 1.00 22.08 C -ATOM 5622 CG1 VAL B 302 12.694 68.821 19.854 1.00 20.60 C -ATOM 5623 CG2 VAL B 302 12.521 69.966 21.947 1.00 26.63 C -ATOM 5624 H VAL B 302 12.328 67.750 23.749 1.00 0.00 H -ATOM 5625 N LEU B 303 12.427 65.392 21.335 1.00 30.64 N -ATOM 5626 CA LEU B 303 12.570 64.182 20.557 1.00 33.73 C -ATOM 5627 C LEU B 303 11.355 63.257 20.518 1.00 38.22 C -ATOM 5628 O LEU B 303 11.373 62.266 19.777 1.00 40.94 O -ATOM 5629 CB LEU B 303 13.795 63.431 21.066 1.00 28.68 C -ATOM 5630 CG LEU B 303 15.184 63.935 20.664 1.00 31.39 C -ATOM 5631 CD1 LEU B 303 16.214 62.865 20.997 1.00 21.51 C -ATOM 5632 CD2 LEU B 303 15.270 64.166 19.163 1.00 24.59 C -ATOM 5633 H LEU B 303 12.917 65.492 22.174 1.00 0.00 H -ATOM 5634 N ASP B 304 10.289 63.547 21.264 1.00 41.31 N -ATOM 5635 CA ASP B 304 9.081 62.732 21.243 1.00 43.49 C -ATOM 5636 C ASP B 304 7.911 63.323 20.460 1.00 43.11 C -ATOM 5637 O ASP B 304 6.886 62.659 20.250 1.00 44.66 O -ATOM 5638 CB ASP B 304 8.612 62.462 22.674 1.00 46.63 C -ATOM 5639 CG ASP B 304 9.539 61.564 23.486 1.00 51.38 C -ATOM 5640 OD1 ASP B 304 10.158 60.659 22.906 1.00 52.12 O -ATOM 5641 OD2 ASP B 304 9.626 61.783 24.702 1.00 50.59 O -ATOM 5642 H ASP B 304 10.279 64.357 21.809 1.00 0.00 H -ATOM 5643 N ILE B 305 8.029 64.568 19.997 1.00 38.84 N -ATOM 5644 CA ILE B 305 6.941 65.223 19.305 1.00 36.73 C -ATOM 5645 C ILE B 305 6.760 64.530 17.965 1.00 40.84 C -ATOM 5646 O ILE B 305 7.675 64.492 17.133 1.00 46.50 O -ATOM 5647 CB ILE B 305 7.286 66.711 19.108 1.00 31.85 C -ATOM 5648 CG1 ILE B 305 7.385 67.396 20.456 1.00 33.68 C -ATOM 5649 CG2 ILE B 305 6.229 67.379 18.246 1.00 24.69 C -ATOM 5650 CD1 ILE B 305 7.957 68.828 20.378 1.00 40.37 C -ATOM 5651 H ILE B 305 8.908 65.006 20.002 1.00 0.00 H -ATOM 5652 N VAL B 306 5.610 63.913 17.741 1.00 39.69 N -ATOM 5653 CA VAL B 306 5.347 63.328 16.436 1.00 40.81 C -ATOM 5654 C VAL B 306 5.044 64.533 15.541 1.00 42.33 C -ATOM 5655 O VAL B 306 4.183 65.333 15.913 1.00 45.32 O -ATOM 5656 CB VAL B 306 4.143 62.351 16.540 1.00 39.75 C -ATOM 5657 CG1 VAL B 306 3.839 61.713 15.190 1.00 35.86 C -ATOM 5658 CG2 VAL B 306 4.486 61.246 17.527 1.00 37.66 C -ATOM 5659 H VAL B 306 4.956 63.845 18.460 1.00 0.00 H -ATOM 5660 N PRO B 307 5.752 64.775 14.434 1.00 40.61 N -ATOM 5661 CA PRO B 307 5.476 65.862 13.513 1.00 41.13 C -ATOM 5662 C PRO B 307 4.123 65.743 12.832 1.00 44.33 C -ATOM 5663 O PRO B 307 3.541 64.663 12.787 1.00 50.02 O -ATOM 5664 CB PRO B 307 6.628 65.813 12.554 1.00 40.86 C -ATOM 5665 CG PRO B 307 7.709 65.168 13.376 1.00 42.29 C -ATOM 5666 CD PRO B 307 6.942 64.056 14.036 1.00 39.45 C -ATOM 5667 N THR B 308 3.661 66.837 12.243 1.00 46.61 N -ATOM 5668 CA THR B 308 2.389 66.950 11.550 1.00 48.51 C -ATOM 5669 C THR B 308 2.710 67.550 10.183 1.00 47.84 C -ATOM 5670 O THR B 308 2.387 67.008 9.124 1.00 49.05 O -ATOM 5671 CB THR B 308 1.437 67.877 12.382 1.00 53.85 C -ATOM 5672 OG1 THR B 308 1.129 67.187 13.610 1.00 54.45 O -ATOM 5673 CG2 THR B 308 0.203 68.302 11.579 1.00 52.22 C -ATOM 5674 H THR B 308 4.242 67.615 12.270 1.00 0.00 H -ATOM 5675 HG1 THR B 308 0.347 67.542 14.042 1.00 0.00 H -ATOM 5676 N ASP B 309 3.371 68.699 10.192 1.00 46.77 N -ATOM 5677 CA ASP B 309 3.715 69.349 8.952 1.00 47.13 C -ATOM 5678 C ASP B 309 5.227 69.318 8.875 1.00 46.18 C -ATOM 5679 O ASP B 309 5.867 69.497 9.912 1.00 48.29 O -ATOM 5680 CB ASP B 309 3.199 70.782 8.963 1.00 50.13 C -ATOM 5681 CG ASP B 309 3.457 71.493 7.640 1.00 55.54 C -ATOM 5682 OD1 ASP B 309 2.861 71.118 6.624 1.00 63.24 O -ATOM 5683 OD2 ASP B 309 4.278 72.411 7.628 1.00 61.94 O -ATOM 5684 H ASP B 309 3.717 69.058 11.035 1.00 0.00 H -ATOM 5685 N ILE B 310 5.824 69.150 7.688 1.00 41.55 N -ATOM 5686 CA ILE B 310 7.278 69.082 7.562 1.00 35.58 C -ATOM 5687 C ILE B 310 7.993 70.337 8.038 1.00 33.32 C -ATOM 5688 O ILE B 310 9.138 70.308 8.490 1.00 34.51 O -ATOM 5689 CB ILE B 310 7.723 68.792 6.084 1.00 35.75 C -ATOM 5690 CG1 ILE B 310 7.102 69.716 5.037 1.00 34.06 C -ATOM 5691 CG2 ILE B 310 7.369 67.328 5.824 1.00 37.17 C -ATOM 5692 CD1 ILE B 310 7.756 69.518 3.653 1.00 28.86 C -ATOM 5693 H ILE B 310 5.257 69.029 6.896 1.00 0.00 H -ATOM 5694 N HIS B 311 7.310 71.474 7.931 1.00 30.24 N -ATOM 5695 CA HIS B 311 7.873 72.737 8.376 1.00 26.03 C -ATOM 5696 C HIS B 311 7.225 73.198 9.669 1.00 26.04 C -ATOM 5697 O HIS B 311 7.028 74.390 9.893 1.00 27.00 O -ATOM 5698 CB HIS B 311 7.685 73.786 7.289 1.00 23.76 C -ATOM 5699 CG HIS B 311 8.343 73.410 5.979 1.00 25.70 C -ATOM 5700 ND1 HIS B 311 9.629 73.140 5.854 1.00 28.77 N -ATOM 5701 CD2 HIS B 311 7.736 73.227 4.775 1.00 30.26 C -ATOM 5702 CE1 HIS B 311 9.826 72.782 4.620 1.00 33.43 C -ATOM 5703 NE2 HIS B 311 8.685 72.823 3.987 1.00 33.04 N -ATOM 5704 H HIS B 311 6.391 71.435 7.605 1.00 0.00 H -ATOM 5705 HD1 HIS B 311 10.334 73.181 6.522 1.00 0.00 H -ATOM 5706 HE2 HIS B 311 8.580 72.492 3.065 1.00 0.00 H -ATOM 5707 N GLN B 312 6.833 72.249 10.517 1.00 26.42 N -ATOM 5708 CA GLN B 312 6.255 72.558 11.807 1.00 29.15 C -ATOM 5709 C GLN B 312 7.313 73.206 12.709 1.00 31.05 C -ATOM 5710 O GLN B 312 8.498 72.862 12.597 1.00 36.13 O -ATOM 5711 CB GLN B 312 5.742 71.247 12.375 1.00 26.14 C -ATOM 5712 CG GLN B 312 5.153 71.269 13.770 1.00 29.12 C -ATOM 5713 CD GLN B 312 4.858 69.882 14.297 1.00 26.80 C -ATOM 5714 OE1 GLN B 312 4.655 68.957 13.510 1.00 30.52 O -ATOM 5715 NE2 GLN B 312 4.856 69.662 15.601 1.00 24.73 N -ATOM 5716 H GLN B 312 7.014 71.307 10.332 1.00 0.00 H -ATOM 5717 HE21 GLN B 312 4.507 68.791 15.901 1.00 0.00 H -ATOM 5718 HE22 GLN B 312 5.133 70.365 16.221 1.00 0.00 H -ATOM 5719 N ARG B 313 6.936 74.138 13.591 1.00 30.92 N -ATOM 5720 CA ARG B 313 7.854 74.811 14.512 1.00 29.40 C -ATOM 5721 C ARG B 313 7.765 74.237 15.913 1.00 29.02 C -ATOM 5722 O ARG B 313 6.831 73.496 16.247 1.00 34.79 O -ATOM 5723 CB ARG B 313 7.537 76.300 14.530 1.00 27.28 C -ATOM 5724 CG ARG B 313 7.891 76.804 13.148 1.00 31.98 C -ATOM 5725 CD ARG B 313 7.169 78.019 12.606 1.00 41.67 C -ATOM 5726 NE ARG B 313 7.390 77.949 11.163 1.00 59.82 N -ATOM 5727 CZ ARG B 313 8.399 78.571 10.532 1.00 64.26 C -ATOM 5728 NH1 ARG B 313 9.212 79.442 11.151 1.00 64.14 N -ATOM 5729 NH2 ARG B 313 8.569 78.341 9.229 1.00 60.32 N -ATOM 5730 H ARG B 313 5.985 74.390 13.608 1.00 0.00 H -ATOM 5731 HE ARG B 313 6.763 77.428 10.618 1.00 0.00 H -ATOM 5732 HH11 ARG B 313 9.081 79.654 12.120 1.00 0.00 H -ATOM 5733 HH12 ARG B 313 9.949 79.883 10.640 1.00 0.00 H -ATOM 5734 HH21 ARG B 313 7.945 77.725 8.749 1.00 0.00 H -ATOM 5735 HH22 ARG B 313 9.307 78.794 8.729 1.00 0.00 H -ATOM 5736 N ALA B 314 8.778 74.486 16.725 1.00 28.48 N -ATOM 5737 CA ALA B 314 8.813 73.990 18.081 1.00 27.77 C -ATOM 5738 C ALA B 314 9.635 74.958 18.928 1.00 30.75 C -ATOM 5739 O ALA B 314 10.535 75.666 18.446 1.00 35.12 O -ATOM 5740 CB ALA B 314 9.456 72.615 18.119 1.00 25.81 C -ATOM 5741 H ALA B 314 9.549 75.016 16.417 1.00 0.00 H -ATOM 5742 N PRO B 315 9.262 75.117 20.191 1.00 28.00 N -ATOM 5743 CA PRO B 315 10.096 75.713 21.207 1.00 28.96 C -ATOM 5744 C PRO B 315 11.218 74.745 21.545 1.00 33.14 C -ATOM 5745 O PRO B 315 10.998 73.520 21.579 1.00 34.02 O -ATOM 5746 CB PRO B 315 9.158 75.950 22.349 1.00 29.11 C -ATOM 5747 CG PRO B 315 7.805 76.016 21.706 1.00 29.63 C -ATOM 5748 CD PRO B 315 7.924 74.888 20.706 1.00 30.80 C -ATOM 5749 N ILE B 316 12.421 75.265 21.803 1.00 31.69 N -ATOM 5750 CA ILE B 316 13.497 74.383 22.195 1.00 25.79 C -ATOM 5751 C ILE B 316 14.275 75.033 23.315 1.00 23.50 C -ATOM 5752 O ILE B 316 14.441 76.254 23.381 1.00 21.80 O -ATOM 5753 CB ILE B 316 14.370 74.060 20.936 1.00 23.02 C -ATOM 5754 CG1 ILE B 316 15.374 73.014 21.343 1.00 26.46 C -ATOM 5755 CG2 ILE B 316 15.049 75.276 20.367 1.00 23.08 C -ATOM 5756 CD1 ILE B 316 15.900 72.180 20.173 1.00 37.33 C -ATOM 5757 H ILE B 316 12.559 76.239 21.819 1.00 0.00 H -ATOM 5758 N ILE B 317 14.614 74.210 24.286 1.00 20.69 N -ATOM 5759 CA ILE B 317 15.461 74.591 25.389 1.00 25.88 C -ATOM 5760 C ILE B 317 16.435 73.422 25.459 1.00 28.37 C -ATOM 5761 O ILE B 317 16.006 72.267 25.599 1.00 33.01 O -ATOM 5762 CB ILE B 317 14.609 74.725 26.670 1.00 25.50 C -ATOM 5763 CG1 ILE B 317 13.767 75.993 26.595 1.00 23.51 C -ATOM 5764 CG2 ILE B 317 15.518 74.718 27.888 1.00 24.17 C -ATOM 5765 CD1 ILE B 317 12.422 75.847 27.324 1.00 29.20 C -ATOM 5766 H ILE B 317 14.247 73.301 24.301 1.00 0.00 H -ATOM 5767 N LEU B 318 17.735 73.657 25.323 1.00 30.75 N -ATOM 5768 CA LEU B 318 18.691 72.568 25.314 1.00 28.99 C -ATOM 5769 C LEU B 318 19.916 72.936 26.132 1.00 29.79 C -ATOM 5770 O LEU B 318 20.161 74.124 26.406 1.00 24.80 O -ATOM 5771 CB LEU B 318 19.047 72.257 23.852 1.00 31.69 C -ATOM 5772 CG LEU B 318 19.513 73.339 22.878 1.00 29.98 C -ATOM 5773 CD1 LEU B 318 20.989 73.623 23.059 1.00 32.52 C -ATOM 5774 CD2 LEU B 318 19.323 72.843 21.449 1.00 30.49 C -ATOM 5775 H LEU B 318 18.073 74.579 25.346 1.00 0.00 H -ATOM 5776 N GLY B 319 20.670 71.933 26.562 1.00 28.98 N -ATOM 5777 CA GLY B 319 21.904 72.194 27.268 1.00 29.55 C -ATOM 5778 C GLY B 319 22.188 71.213 28.381 1.00 28.96 C -ATOM 5779 O GLY B 319 21.663 70.094 28.376 1.00 30.94 O -ATOM 5780 H GLY B 319 20.346 71.011 26.490 1.00 0.00 H -ATOM 5781 N SER B 320 23.005 71.653 29.330 1.00 29.89 N -ATOM 5782 CA SER B 320 23.496 70.890 30.456 1.00 33.11 C -ATOM 5783 C SER B 320 22.367 70.382 31.339 1.00 34.86 C -ATOM 5784 O SER B 320 21.488 71.172 31.720 1.00 33.20 O -ATOM 5785 CB SER B 320 24.400 71.760 31.290 1.00 29.42 C -ATOM 5786 OG SER B 320 25.365 72.558 30.607 1.00 41.04 O -ATOM 5787 H SER B 320 23.321 72.577 29.278 1.00 0.00 H -ATOM 5788 HG SER B 320 26.142 72.559 31.181 1.00 0.00 H -ATOM 5789 N PRO B 321 22.350 69.094 31.714 1.00 38.45 N -ATOM 5790 CA PRO B 321 21.215 68.438 32.351 1.00 38.52 C -ATOM 5791 C PRO B 321 20.707 69.146 33.584 1.00 38.16 C -ATOM 5792 O PRO B 321 19.509 69.446 33.644 1.00 41.77 O -ATOM 5793 CB PRO B 321 21.699 67.024 32.609 1.00 36.87 C -ATOM 5794 CG PRO B 321 23.202 67.113 32.517 1.00 40.66 C -ATOM 5795 CD PRO B 321 23.389 68.122 31.398 1.00 39.70 C -ATOM 5796 N GLU B 322 21.621 69.495 34.494 1.00 37.83 N -ATOM 5797 CA GLU B 322 21.285 70.231 35.701 1.00 37.84 C -ATOM 5798 C GLU B 322 20.532 71.519 35.379 1.00 35.01 C -ATOM 5799 O GLU B 322 19.513 71.835 36.003 1.00 38.93 O -ATOM 5800 CB GLU B 322 22.552 70.587 36.479 1.00 39.51 C -ATOM 5801 CG GLU B 322 22.702 69.878 37.815 1.00 48.55 C -ATOM 5802 CD GLU B 322 23.737 68.761 37.846 1.00 55.33 C -ATOM 5803 OE1 GLU B 322 23.467 67.668 37.339 1.00 59.09 O -ATOM 5804 OE2 GLU B 322 24.816 68.991 38.399 1.00 60.56 O -ATOM 5805 H GLU B 322 22.552 69.245 34.327 1.00 0.00 H -ATOM 5806 N ASP B 323 20.956 72.225 34.335 1.00 31.11 N -ATOM 5807 CA ASP B 323 20.341 73.490 34.002 1.00 29.60 C -ATOM 5808 C ASP B 323 18.978 73.371 33.386 1.00 30.62 C -ATOM 5809 O ASP B 323 18.055 74.080 33.801 1.00 31.32 O -ATOM 5810 CB ASP B 323 21.203 74.272 33.049 1.00 28.35 C -ATOM 5811 CG ASP B 323 22.437 74.768 33.760 1.00 31.80 C -ATOM 5812 OD1 ASP B 323 22.307 75.538 34.717 1.00 32.19 O -ATOM 5813 OD2 ASP B 323 23.518 74.358 33.359 1.00 27.78 O -ATOM 5814 H ASP B 323 21.616 71.829 33.733 1.00 0.00 H -ATOM 5815 N VAL B 324 18.819 72.436 32.445 1.00 31.42 N -ATOM 5816 CA VAL B 324 17.525 72.281 31.794 1.00 32.93 C -ATOM 5817 C VAL B 324 16.504 71.847 32.839 1.00 32.79 C -ATOM 5818 O VAL B 324 15.412 72.412 32.912 1.00 34.55 O -ATOM 5819 CB VAL B 324 17.629 71.259 30.658 1.00 31.93 C -ATOM 5820 CG1 VAL B 324 16.271 71.083 30.012 1.00 28.50 C -ATOM 5821 CG2 VAL B 324 18.594 71.758 29.592 1.00 28.54 C -ATOM 5822 H VAL B 324 19.589 71.878 32.199 1.00 0.00 H -ATOM 5823 N THR B 325 16.907 70.937 33.723 1.00 33.78 N -ATOM 5824 CA THR B 325 16.086 70.487 34.827 1.00 34.28 C -ATOM 5825 C THR B 325 15.621 71.657 35.683 1.00 36.77 C -ATOM 5826 O THR B 325 14.412 71.740 35.921 1.00 35.53 O -ATOM 5827 CB THR B 325 16.924 69.483 35.616 1.00 33.72 C -ATOM 5828 OG1 THR B 325 17.061 68.378 34.724 1.00 34.28 O -ATOM 5829 CG2 THR B 325 16.338 69.075 36.950 1.00 36.89 C -ATOM 5830 H THR B 325 17.809 70.571 33.634 1.00 0.00 H -ATOM 5831 HG1 THR B 325 17.614 68.630 33.976 1.00 0.00 H -ATOM 5832 N GLU B 326 16.487 72.599 36.086 1.00 40.75 N -ATOM 5833 CA GLU B 326 16.073 73.757 36.870 1.00 41.02 C -ATOM 5834 C GLU B 326 14.948 74.492 36.162 1.00 41.23 C -ATOM 5835 O GLU B 326 13.929 74.776 36.794 1.00 46.86 O -ATOM 5836 CB GLU B 326 17.237 74.713 37.074 1.00 43.59 C -ATOM 5837 CG GLU B 326 16.869 75.988 37.847 1.00 51.91 C -ATOM 5838 CD GLU B 326 18.007 76.976 38.126 1.00 57.20 C -ATOM 5839 OE1 GLU B 326 19.149 76.555 38.343 1.00 58.35 O -ATOM 5840 OE2 GLU B 326 17.738 78.180 38.144 1.00 59.28 O -ATOM 5841 H GLU B 326 17.435 72.518 35.838 1.00 0.00 H -ATOM 5842 N LEU B 327 15.056 74.741 34.855 1.00 42.69 N -ATOM 5843 CA LEU B 327 13.985 75.417 34.154 1.00 41.26 C -ATOM 5844 C LEU B 327 12.766 74.518 34.082 1.00 41.50 C -ATOM 5845 O LEU B 327 11.661 75.044 34.171 1.00 45.88 O -ATOM 5846 CB LEU B 327 14.399 75.802 32.737 1.00 38.29 C -ATOM 5847 CG LEU B 327 13.365 76.599 31.935 1.00 32.52 C -ATOM 5848 CD1 LEU B 327 13.104 77.946 32.565 1.00 30.35 C -ATOM 5849 CD2 LEU B 327 13.889 76.826 30.549 1.00 35.35 C -ATOM 5850 H LEU B 327 15.867 74.464 34.372 1.00 0.00 H -ATOM 5851 N LEU B 328 12.861 73.194 33.964 1.00 43.65 N -ATOM 5852 CA LEU B 328 11.666 72.353 33.941 1.00 45.13 C -ATOM 5853 C LEU B 328 10.931 72.394 35.271 1.00 46.33 C -ATOM 5854 O LEU B 328 9.705 72.477 35.291 1.00 48.61 O -ATOM 5855 CB LEU B 328 12.024 70.908 33.607 1.00 42.97 C -ATOM 5856 CG LEU B 328 12.417 70.675 32.146 1.00 44.89 C -ATOM 5857 CD1 LEU B 328 12.819 69.231 31.941 1.00 42.90 C -ATOM 5858 CD2 LEU B 328 11.246 71.024 31.240 1.00 41.52 C -ATOM 5859 H LEU B 328 13.749 72.788 33.891 1.00 0.00 H -ATOM 5860 N GLU B 329 11.653 72.450 36.390 1.00 47.72 N -ATOM 5861 CA GLU B 329 11.067 72.562 37.719 1.00 49.75 C -ATOM 5862 C GLU B 329 10.265 73.860 37.797 1.00 47.19 C -ATOM 5863 O GLU B 329 9.120 73.892 38.256 1.00 50.75 O -ATOM 5864 CB GLU B 329 12.143 72.601 38.821 1.00 56.17 C -ATOM 5865 CG GLU B 329 13.126 71.416 38.996 1.00 72.13 C -ATOM 5866 CD GLU B 329 12.599 70.053 39.471 1.00 78.92 C -ATOM 5867 OE1 GLU B 329 11.551 69.980 40.116 1.00 90.53 O -ATOM 5868 OE2 GLU B 329 13.257 69.043 39.210 1.00 81.34 O -ATOM 5869 H GLU B 329 12.627 72.419 36.299 1.00 0.00 H -ATOM 5870 N ILE B 330 10.831 74.949 37.289 1.00 44.64 N -ATOM 5871 CA ILE B 330 10.164 76.237 37.266 1.00 40.31 C -ATOM 5872 C ILE B 330 8.954 76.147 36.331 1.00 42.85 C -ATOM 5873 O ILE B 330 7.937 76.817 36.573 1.00 45.14 O -ATOM 5874 CB ILE B 330 11.166 77.309 36.794 1.00 40.40 C -ATOM 5875 CG1 ILE B 330 12.353 77.358 37.732 1.00 36.32 C -ATOM 5876 CG2 ILE B 330 10.516 78.676 36.795 1.00 38.56 C -ATOM 5877 CD1 ILE B 330 13.486 78.243 37.194 1.00 43.49 C -ATOM 5878 H ILE B 330 11.736 74.867 36.913 1.00 0.00 H -ATOM 5879 N TYR B 331 8.983 75.339 35.269 1.00 44.26 N -ATOM 5880 CA TYR B 331 7.824 75.188 34.416 1.00 44.23 C -ATOM 5881 C TYR B 331 6.736 74.449 35.164 1.00 48.11 C -ATOM 5882 O TYR B 331 5.573 74.816 35.043 1.00 52.22 O -ATOM 5883 CB TYR B 331 8.205 74.446 33.152 1.00 40.42 C -ATOM 5884 CG TYR B 331 8.434 75.441 32.018 1.00 42.41 C -ATOM 5885 CD1 TYR B 331 7.350 76.007 31.383 1.00 39.74 C -ATOM 5886 CD2 TYR B 331 9.708 75.769 31.604 1.00 43.40 C -ATOM 5887 CE1 TYR B 331 7.532 76.858 30.317 1.00 42.65 C -ATOM 5888 CE2 TYR B 331 9.895 76.611 30.528 1.00 43.11 C -ATOM 5889 CZ TYR B 331 8.805 77.136 29.875 1.00 45.39 C -ATOM 5890 OH TYR B 331 8.985 77.928 28.754 1.00 36.11 O -ATOM 5891 H TYR B 331 9.805 74.848 35.046 1.00 0.00 H -ATOM 5892 HH TYR B 331 9.929 77.990 28.568 1.00 0.00 H -ATOM 5893 N GLN B 332 7.089 73.494 36.031 1.00 50.65 N -ATOM 5894 CA GLN B 332 6.117 72.795 36.873 1.00 54.29 C -ATOM 5895 C GLN B 332 5.354 73.757 37.779 1.00 53.66 C -ATOM 5896 O GLN B 332 4.139 73.665 37.930 1.00 51.96 O -ATOM 5897 CB GLN B 332 6.780 71.757 37.800 1.00 57.29 C -ATOM 5898 CG GLN B 332 7.484 70.588 37.107 1.00 65.59 C -ATOM 5899 CD GLN B 332 8.017 69.474 38.008 1.00 67.64 C -ATOM 5900 OE1 GLN B 332 8.621 68.523 37.512 1.00 68.59 O -ATOM 5901 NE2 GLN B 332 7.875 69.498 39.328 1.00 72.43 N -ATOM 5902 H GLN B 332 8.041 73.254 36.081 1.00 0.00 H -ATOM 5903 HE21 GLN B 332 8.178 68.708 39.824 1.00 0.00 H -ATOM 5904 HE22 GLN B 332 7.454 70.261 39.764 1.00 0.00 H -ATOM 5905 N LYS B 333 6.083 74.670 38.414 1.00 54.77 N -ATOM 5906 CA LYS B 333 5.509 75.633 39.337 1.00 58.03 C -ATOM 5907 C LYS B 333 4.414 76.503 38.739 1.00 57.79 C -ATOM 5908 O LYS B 333 3.506 76.911 39.465 1.00 61.56 O -ATOM 5909 CB LYS B 333 6.618 76.539 39.876 1.00 63.90 C -ATOM 5910 CG LYS B 333 6.133 77.587 40.875 1.00 70.59 C -ATOM 5911 CD LYS B 333 7.086 78.766 40.973 1.00 77.10 C -ATOM 5912 CE LYS B 333 8.386 78.397 41.670 1.00 79.02 C -ATOM 5913 NZ LYS B 333 9.070 79.620 42.035 1.00 81.09 N -ATOM 5914 H LYS B 333 7.054 74.646 38.273 1.00 0.00 H -ATOM 5915 HZ1 LYS B 333 8.455 80.190 42.651 1.00 0.00 H -ATOM 5916 HZ2 LYS B 333 9.948 79.392 42.540 1.00 0.00 H -ATOM 5917 HZ3 LYS B 333 9.289 80.158 41.174 1.00 0.00 H -ATOM 5918 N HIS B 334 4.517 76.875 37.468 1.00 57.88 N -ATOM 5919 CA HIS B 334 3.513 77.758 36.900 1.00 58.79 C -ATOM 5920 C HIS B 334 2.882 76.842 35.881 1.00 59.27 C -ATOM 5921 O HIS B 334 3.331 76.877 34.732 1.00 65.01 O -ATOM 5922 CB HIS B 334 4.108 78.995 36.152 1.00 56.54 C -ATOM 5923 CG HIS B 334 5.288 79.708 36.804 1.00 56.92 C -ATOM 5924 ND1 HIS B 334 6.488 79.149 36.858 1.00 57.62 N -ATOM 5925 CD2 HIS B 334 5.351 80.943 37.408 1.00 56.10 C -ATOM 5926 CE1 HIS B 334 7.282 79.980 37.478 1.00 53.28 C -ATOM 5927 NE2 HIS B 334 6.597 81.051 37.801 1.00 54.10 N -ATOM 5928 H HIS B 334 5.101 76.359 36.870 1.00 0.00 H -ATOM 5929 HD1 HIS B 334 6.726 78.238 36.571 1.00 0.00 H -ATOM 5930 HE2 HIS B 334 7.011 81.859 38.174 1.00 0.00 H -ATOM 5931 N ALA B 335 1.930 76.001 36.262 1.00 58.65 N -ATOM 5932 CA ALA B 335 1.289 75.115 35.313 1.00 56.23 C -ATOM 5933 C ALA B 335 -0.195 75.005 35.650 1.00 55.40 C -ATOM 5934 O ALA B 335 -1.051 75.058 34.759 1.00 54.76 O -ATOM 5935 CB ALA B 335 1.946 73.739 35.394 1.00 55.63 C -ATOM 5936 OXT ALA B 335 -0.497 74.885 36.835 1.00 52.57 O -ATOM 5937 H ALA B 335 1.583 75.970 37.176 1.00 0.00 H -TER 5938 ALA B 335 -HETATM 5939 P1 AFP a 1 17.919 82.408 9.982 0.20 35.91 P -HETATM 5940 O1P AFP a 1 18.567 82.142 8.685 0.20 33.97 O -HETATM 5941 O2P AFP a 1 17.524 83.808 10.321 0.20 36.03 O -HETATM 5942 O3P AFP a 1 16.647 81.441 10.061 0.20 34.99 O -HETATM 5943 O1 AFP a 1 18.858 81.933 11.184 0.20 31.21 O -HETATM 5944 C1 AFP a 1 18.873 82.606 12.447 0.20 25.13 C -HETATM 5945 C2 AFP a 1 17.954 81.859 13.399 0.20 23.11 C -HETATM 5946 O2 AFP a 1 17.007 81.189 12.646 0.20 22.52 O -HETATM 5947 C3 AFP a 1 18.644 80.860 14.345 0.20 21.66 C -HETATM 5948 O3 AFP a 1 19.749 80.256 13.691 0.20 20.82 O -HETATM 5949 C4 AFP a 1 18.985 81.718 15.562 0.20 20.93 C -HETATM 5950 O4 AFP a 1 19.107 81.011 16.795 0.20 21.13 O -HETATM 5951 C5 AFP a 1 17.770 82.662 15.637 0.20 21.03 C -HETATM 5952 O5 AFP a 1 17.338 82.837 14.273 0.20 21.10 O -HETATM 5953 C6 AFP a 1 18.114 83.990 16.270 0.20 22.25 C -HETATM 5954 O6 AFP a 1 17.183 84.976 15.816 0.20 22.61 O -HETATM 5955 P6 AFP a 1 16.460 85.980 16.859 0.20 22.50 P -HETATM 5956 O4P AFP a 1 16.741 85.465 18.268 0.20 22.30 O -HETATM 5957 O5P AFP a 1 17.119 87.299 16.530 0.20 23.94 O -HETATM 5958 O6P AFP a 1 14.975 85.989 16.530 0.20 24.37 O -HETATM 5959 HOP3 AFP a 1 16.878 80.658 10.645 0.20 0.00 H -HETATM 5960 HO2 AFP a 1 16.615 81.917 11.983 0.20 0.00 H -HETATM 5961 HO3 AFP a 1 19.433 80.117 12.834 0.20 0.00 H -HETATM 5962 HO4 AFP a 1 18.630 81.503 17.594 0.20 0.00 H -HETATM 5963 HOP5 AFP a 1 17.351 87.758 17.264 0.20 0.00 H -HETATM 5964 P1 FBP b 1 16.744 82.451 9.637 0.80 82.00 P -HETATM 5965 O1P FBP b 1 17.415 83.373 8.686 0.80 79.69 O -HETATM 5966 O2P FBP b 1 15.410 82.825 10.188 0.80 79.84 O -HETATM 5967 O3P FBP b 1 16.661 81.036 8.913 0.80 79.39 O -HETATM 5968 O1 FBP b 1 17.668 82.183 10.922 0.80 68.45 O -HETATM 5969 C1 FBP b 1 17.125 81.654 12.135 0.80 44.60 C -HETATM 5970 C2 FBP b 1 18.005 82.082 13.302 0.80 36.81 C -HETATM 5971 O2 FBP b 1 19.039 82.892 12.815 0.80 34.22 O -HETATM 5972 C3 FBP b 1 18.604 80.938 14.121 0.80 32.46 C -HETATM 5973 O3 FBP b 1 19.760 80.448 13.478 0.80 30.84 O -HETATM 5974 C4 FBP b 1 18.829 81.599 15.480 0.80 27.02 C -HETATM 5975 O4 FBP b 1 18.856 80.716 16.602 0.80 26.46 O -HETATM 5976 C5 FBP b 1 17.604 82.545 15.584 0.80 27.27 C -HETATM 5977 O5 FBP b 1 17.184 82.797 14.232 0.80 30.45 O -HETATM 5978 C6 FBP b 1 17.942 83.837 16.272 0.80 29.97 C -HETATM 5979 O6 FBP b 1 17.020 84.839 15.829 0.80 28.78 O -HETATM 5980 P2 FBP b 1 16.438 85.951 16.868 0.80 28.23 P -HETATM 5981 O4P FBP b 1 16.942 87.309 16.407 0.80 33.16 O -HETATM 5982 O5P FBP b 1 14.937 85.759 16.735 0.80 34.28 O -HETATM 5983 O6P FBP b 1 16.933 85.596 18.262 0.80 25.57 O -HETATM 5984 HOP3 FBP b 1 16.111 80.499 9.506 0.80 0.00 H -HETATM 5985 HO2 FBP b 1 18.705 83.799 12.717 0.80 0.00 H -HETATM 5986 HO3 FBP b 1 20.002 81.116 12.817 0.80 0.00 H -HETATM 5987 HO4 FBP b 1 18.346 81.094 17.331 0.80 0.00 H -HETATM 5988 HOP5 FBP b 1 14.736 84.890 17.087 0.80 0.00 H -CONECT 5939 5940 5941 5942 5943 -CONECT 5940 5939 -CONECT 5941 5939 -CONECT 5942 5939 5959 -CONECT 5943 5939 5944 -CONECT 5944 5943 5945 -CONECT 5945 5944 5946 5947 5952 -CONECT 5946 5945 5960 -CONECT 5947 5945 5948 5949 -CONECT 5948 5947 5961 -CONECT 5949 5947 5950 5951 -CONECT 5950 5949 5962 -CONECT 5951 5949 5952 5953 -CONECT 5952 5945 5951 -CONECT 5953 5951 5954 -CONECT 5954 5953 5955 -CONECT 5955 5954 5956 5957 5958 -CONECT 5956 5955 -CONECT 5957 5955 5963 -CONECT 5958 5955 -CONECT 5959 5942 -CONECT 5960 5946 -CONECT 5961 5948 -CONECT 5962 5950 -CONECT 5963 5957 -CONECT 5964 5965 5966 5967 5968 -CONECT 5965 5964 -CONECT 5966 5964 -CONECT 5967 5964 5984 -CONECT 5968 5964 5969 -CONECT 5969 5968 5970 -CONECT 5970 5969 5971 5972 5977 -CONECT 5971 5970 5985 -CONECT 5972 5970 5973 5974 -CONECT 5973 5972 5986 -CONECT 5974 5972 5975 5976 -CONECT 5975 5974 5987 -CONECT 5976 5974 5977 5978 -CONECT 5977 5970 5976 -CONECT 5978 5976 5979 -CONECT 5979 5978 5980 -CONECT 5980 5979 5981 5982 5983 -CONECT 5981 5980 -CONECT 5982 5980 5988 -CONECT 5983 5980 -CONECT 5984 5967 -CONECT 5985 5971 -CONECT 5986 5973 -CONECT 5987 5975 -CONECT 5988 5982 -END diff --git a/tests/test_data/mini_system_files_new/1fbz__1__1.A__1.C/system.pdb b/tests/test_data/mini_system_files_new/1fbz__1__1.A__1.C/system.pdb deleted file mode 100644 index e33a4c8e4..000000000 --- a/tests/test_data/mini_system_files_new/1fbz__1__1.A__1.C/system.pdb +++ /dev/null @@ -1,1130 +0,0 @@ -ATOM 1 N GLU A 1 22.956 23.559 43.362 1.00 32.23 N -ATOM 2 CA GLU A 1 23.080 24.159 41.997 1.00 40.03 C -ATOM 3 C GLU A 1 21.953 23.686 41.080 1.00 40.29 C -ATOM 4 O GLU A 1 22.117 22.723 40.337 1.00 39.38 O -ATOM 5 CB GLU A 1 24.440 23.813 41.387 1.00 33.64 C -ATOM 6 H2 GLU A 1 22.031 23.787 43.771 1.00 0.00 H -ATOM 7 H1 GLU A 1 23.064 22.526 43.282 1.00 0.00 H -ATOM 8 H3 GLU A 1 23.715 23.939 43.965 1.00 0.00 H -ATOM 9 N PRO A 2 20.830 24.423 41.056 1.00 42.10 N -ATOM 10 CA PRO A 2 19.631 24.146 40.261 1.00 41.06 C -ATOM 11 C PRO A 2 19.807 23.654 38.820 1.00 40.35 C -ATOM 12 O PRO A 2 19.055 22.799 38.369 1.00 42.95 O -ATOM 13 CB PRO A 2 18.880 25.476 40.319 1.00 42.08 C -ATOM 14 CG PRO A 2 19.209 25.972 41.664 1.00 41.94 C -ATOM 15 CD PRO A 2 20.698 25.726 41.731 1.00 42.79 C -ATOM 16 N GLU A 3 20.777 24.186 38.090 1.00 41.99 N -ATOM 17 CA GLU A 3 20.960 23.760 36.710 1.00 41.74 C -ATOM 18 C GLU A 3 22.397 23.600 36.245 1.00 41.66 C -ATOM 19 O GLU A 3 22.916 24.452 35.527 1.00 45.53 O -ATOM 20 CB GLU A 3 20.199 24.682 35.746 1.00 44.62 C -ATOM 21 CG GLU A 3 20.318 26.185 36.008 1.00 50.29 C -ATOM 22 CD GLU A 3 19.326 26.685 37.051 1.00 52.77 C -ATOM 23 OE1 GLU A 3 19.755 27.352 38.022 1.00 53.04 O -ATOM 24 OE2 GLU A 3 18.116 26.405 36.900 1.00 53.87 O -ATOM 25 H GLU A 3 21.370 24.868 38.462 1.00 0.00 H -ATOM 26 N PRO A 4 23.036 22.464 36.595 1.00 38.15 N -ATOM 27 CA PRO A 4 24.424 22.141 36.230 1.00 31.58 C -ATOM 28 C PRO A 4 24.575 21.849 34.729 1.00 27.96 C -ATOM 29 O PRO A 4 25.690 21.712 34.211 1.00 23.93 O -ATOM 30 CB PRO A 4 24.706 20.900 37.079 1.00 27.51 C -ATOM 31 CG PRO A 4 23.380 20.226 37.116 1.00 25.45 C -ATOM 32 CD PRO A 4 22.440 21.370 37.385 1.00 34.19 C -ATOM 33 N TRP A 5 23.434 21.743 34.053 1.00 23.92 N -ATOM 34 CA TRP A 5 23.378 21.466 32.623 1.00 23.98 C -ATOM 35 C TRP A 5 23.315 22.726 31.792 1.00 25.25 C -ATOM 36 O TRP A 5 23.735 22.723 30.639 1.00 25.96 O -ATOM 37 CB TRP A 5 22.159 20.604 32.300 1.00 18.32 C -ATOM 38 CG TRP A 5 20.951 20.954 33.113 1.00 20.12 C -ATOM 39 CD1 TRP A 5 20.527 20.338 34.254 1.00 17.78 C -ATOM 40 CD2 TRP A 5 20.014 22.003 32.853 1.00 21.01 C -ATOM 41 NE1 TRP A 5 19.382 20.937 34.720 1.00 12.87 N -ATOM 42 CE2 TRP A 5 19.043 21.966 33.877 1.00 18.97 C -ATOM 43 CE3 TRP A 5 19.901 22.982 31.853 1.00 18.80 C -ATOM 44 CZ2 TRP A 5 17.975 22.864 33.939 1.00 18.16 C -ATOM 45 CZ3 TRP A 5 18.838 23.880 31.915 1.00 20.36 C -ATOM 46 CH2 TRP A 5 17.889 23.812 32.952 1.00 15.60 C -ATOM 47 H TRP A 5 22.601 21.875 34.546 1.00 0.00 H -ATOM 48 HE1 TRP A 5 18.902 20.693 35.539 1.00 0.00 H -ATOM 49 N PHE A 6 22.810 23.806 32.391 1.00 27.97 N -ATOM 50 CA PHE A 6 22.651 25.084 31.701 1.00 22.45 C -ATOM 51 C PHE A 6 23.948 25.819 31.448 1.00 24.43 C -ATOM 52 O PHE A 6 24.324 26.701 32.216 1.00 34.62 O -ATOM 53 CB PHE A 6 21.675 25.994 32.462 1.00 15.83 C -ATOM 54 CG PHE A 6 21.003 27.036 31.600 1.00 13.28 C -ATOM 55 CD1 PHE A 6 20.694 26.775 30.278 1.00 17.36 C -ATOM 56 CD2 PHE A 6 20.663 28.274 32.121 1.00 17.34 C -ATOM 57 CE1 PHE A 6 20.058 27.724 29.484 1.00 12.80 C -ATOM 58 CE2 PHE A 6 20.026 29.232 31.329 1.00 16.69 C -ATOM 59 CZ PHE A 6 19.725 28.955 30.014 1.00 11.54 C -ATOM 60 H PHE A 6 22.551 23.743 33.334 1.00 0.00 H -ATOM 61 N PHE A 7 24.653 25.427 30.390 1.00 27.31 N -ATOM 62 CA PHE A 7 25.891 26.099 30.005 1.00 26.06 C -ATOM 63 C PHE A 7 25.448 27.116 28.952 1.00 20.81 C -ATOM 64 O PHE A 7 25.772 27.012 27.773 1.00 14.66 O -ATOM 65 CB PHE A 7 26.913 25.093 29.456 1.00 28.59 C -ATOM 66 CG PHE A 7 27.745 24.428 30.528 1.00 28.21 C -ATOM 67 CD1 PHE A 7 27.281 23.293 31.193 1.00 36.79 C -ATOM 68 CD2 PHE A 7 28.979 24.951 30.888 1.00 28.65 C -ATOM 69 CE1 PHE A 7 28.037 22.689 32.210 1.00 35.30 C -ATOM 70 CE2 PHE A 7 29.743 24.362 31.894 1.00 32.39 C -ATOM 71 CZ PHE A 7 29.268 23.226 32.560 1.00 36.10 C -ATOM 72 H PHE A 7 24.318 24.673 29.855 1.00 0.00 H -ATOM 73 N LYS A 8 24.643 28.062 29.430 1.00 22.60 N -ATOM 74 CA LYS A 8 24.014 29.142 28.665 1.00 21.16 C -ATOM 75 C LYS A 8 24.815 29.927 27.628 1.00 17.01 C -ATOM 76 O LYS A 8 24.379 30.066 26.488 1.00 12.02 O -ATOM 77 CB LYS A 8 23.357 30.097 29.666 1.00 24.62 C -ATOM 78 CG LYS A 8 22.849 31.417 29.116 1.00 34.43 C -ATOM 79 CD LYS A 8 22.055 32.150 30.197 1.00 37.99 C -ATOM 80 CE LYS A 8 22.209 33.653 30.100 1.00 38.01 C -ATOM 81 NZ LYS A 8 21.832 34.160 28.755 1.00 45.09 N -ATOM 82 H LYS A 8 24.461 28.058 30.391 1.00 0.00 H -ATOM 83 HZ1 LYS A 8 20.837 33.943 28.556 1.00 0.00 H -ATOM 84 HZ2 LYS A 8 22.435 33.715 28.037 1.00 0.00 H -ATOM 85 HZ3 LYS A 8 21.982 35.187 28.740 1.00 0.00 H -ATOM 86 N ASN A 9 25.987 30.422 28.015 1.00 18.55 N -ATOM 87 CA ASN A 9 26.808 31.232 27.110 1.00 22.48 C -ATOM 88 C ASN A 9 27.829 30.448 26.284 1.00 21.36 C -ATOM 89 O ASN A 9 28.753 31.033 25.722 1.00 25.58 O -ATOM 90 CB ASN A 9 27.546 32.342 27.883 1.00 20.19 C -ATOM 91 CG ASN A 9 26.640 33.127 28.820 1.00 23.61 C -ATOM 92 OD1 ASN A 9 25.432 33.241 28.607 1.00 25.31 O -ATOM 93 ND2 ASN A 9 27.235 33.687 29.864 1.00 25.82 N -ATOM 94 H ASN A 9 26.326 30.208 28.910 1.00 0.00 H -ATOM 95 HD21 ASN A 9 28.205 33.576 29.966 1.00 0.00 H -ATOM 96 HD22 ASN A 9 26.688 34.202 30.495 1.00 0.00 H -ATOM 97 N LEU A 10 27.659 29.138 26.184 1.00 18.70 N -ATOM 98 CA LEU A 10 28.599 28.328 25.424 1.00 14.21 C -ATOM 99 C LEU A 10 28.271 28.324 23.940 1.00 15.81 C -ATOM 100 O LEU A 10 27.103 28.356 23.538 1.00 11.78 O -ATOM 101 CB LEU A 10 28.613 26.902 25.958 1.00 19.64 C -ATOM 102 CG LEU A 10 29.930 26.294 26.440 1.00 24.36 C -ATOM 103 CD1 LEU A 10 30.548 27.101 27.561 1.00 25.67 C -ATOM 104 CD2 LEU A 10 29.658 24.877 26.920 1.00 30.04 C -ATOM 105 H LEU A 10 26.888 28.709 26.613 1.00 0.00 H -ATOM 106 N SER A 11 29.316 28.337 23.125 1.00 17.08 N -ATOM 107 CA SER A 11 29.147 28.311 21.686 1.00 21.47 C -ATOM 108 C SER A 11 29.043 26.854 21.281 1.00 25.68 C -ATOM 109 O SER A 11 29.481 25.977 22.023 1.00 28.80 O -ATOM 110 CB SER A 11 30.364 28.926 21.018 1.00 23.41 C -ATOM 111 OG SER A 11 31.530 28.235 21.421 1.00 22.22 O -ATOM 112 H SER A 11 30.222 28.376 23.493 1.00 0.00 H -ATOM 113 HG SER A 11 31.625 28.375 22.361 1.00 0.00 H -ATOM 114 N ARG A 12 28.436 26.607 20.121 1.00 28.32 N -ATOM 115 CA ARG A 12 28.273 25.261 19.571 1.00 25.54 C -ATOM 116 C ARG A 12 29.582 24.536 19.778 1.00 25.11 C -ATOM 117 O ARG A 12 29.668 23.621 20.592 1.00 28.61 O -ATOM 118 CB ARG A 12 28.003 25.358 18.070 1.00 31.37 C -ATOM 119 CG ARG A 12 26.677 24.812 17.585 1.00 40.46 C -ATOM 120 CD ARG A 12 26.730 23.308 17.468 1.00 48.22 C -ATOM 121 NE ARG A 12 25.885 22.825 16.383 1.00 51.01 N -ATOM 122 CZ ARG A 12 26.352 22.198 15.311 1.00 51.86 C -ATOM 123 NH1 ARG A 12 27.654 21.976 15.190 1.00 52.44 N -ATOM 124 NH2 ARG A 12 25.528 21.841 14.340 1.00 50.85 N -ATOM 125 H ARG A 12 28.063 27.357 19.621 1.00 0.00 H -ATOM 126 HE ARG A 12 24.922 22.976 16.445 1.00 0.00 H -ATOM 127 HH11 ARG A 12 28.297 22.287 15.901 1.00 0.00 H -ATOM 128 HH12 ARG A 12 27.996 21.505 14.376 1.00 0.00 H -ATOM 129 HH21 ARG A 12 24.560 22.061 14.422 1.00 0.00 H -ATOM 130 HH22 ARG A 12 25.879 21.378 13.526 1.00 0.00 H -ATOM 131 N LYS A 13 30.623 25.034 19.117 1.00 25.57 N -ATOM 132 CA LYS A 13 31.951 24.445 19.216 1.00 27.84 C -ATOM 133 C LYS A 13 32.452 24.245 20.640 1.00 22.40 C -ATOM 134 O LYS A 13 32.969 23.186 20.952 1.00 30.56 O -ATOM 135 CB LYS A 13 32.976 25.211 18.355 1.00 30.62 C -ATOM 136 CG LYS A 13 33.254 24.538 16.978 1.00 35.84 C -ATOM 137 CD LYS A 13 34.245 25.317 16.092 1.00 33.93 C -ATOM 138 CE LYS A 13 35.604 25.509 16.756 1.00 34.82 C -ATOM 139 NZ LYS A 13 36.476 26.468 16.013 1.00 28.45 N -ATOM 140 H LYS A 13 30.493 25.805 18.524 1.00 0.00 H -ATOM 141 HZ1 LYS A 13 36.020 27.404 15.955 1.00 0.00 H -ATOM 142 HZ2 LYS A 13 36.616 26.095 15.055 1.00 0.00 H -ATOM 143 HZ3 LYS A 13 37.394 26.566 16.486 1.00 0.00 H -ATOM 144 N ASP A 14 32.271 25.223 21.519 1.00 25.68 N -ATOM 145 CA ASP A 14 32.726 25.062 22.904 1.00 22.41 C -ATOM 146 C ASP A 14 31.916 24.006 23.663 1.00 22.03 C -ATOM 147 O ASP A 14 32.403 23.421 24.633 1.00 21.12 O -ATOM 148 CB ASP A 14 32.675 26.397 23.650 1.00 26.40 C -ATOM 149 CG ASP A 14 33.949 27.232 23.475 1.00 28.04 C -ATOM 150 OD1 ASP A 14 34.584 27.205 22.389 1.00 25.11 O -ATOM 151 OD2 ASP A 14 34.309 27.934 24.441 1.00 28.99 O -ATOM 152 H ASP A 14 31.849 26.058 21.232 1.00 0.00 H -ATOM 153 N ALA A 15 30.682 23.775 23.220 1.00 21.69 N -ATOM 154 CA ALA A 15 29.798 22.794 23.837 1.00 21.51 C -ATOM 155 C ALA A 15 30.308 21.386 23.531 1.00 26.49 C -ATOM 156 O ALA A 15 30.546 20.590 24.446 1.00 28.30 O -ATOM 157 CB ALA A 15 28.376 22.969 23.315 1.00 15.83 C -ATOM 158 H ALA A 15 30.360 24.280 22.450 1.00 0.00 H -ATOM 159 N GLU A 16 30.515 21.112 22.240 1.00 26.86 N -ATOM 160 CA GLU A 16 31.008 19.815 21.748 1.00 20.37 C -ATOM 161 C GLU A 16 32.335 19.456 22.407 1.00 20.35 C -ATOM 162 O GLU A 16 32.462 18.418 23.053 1.00 23.48 O -ATOM 163 CB GLU A 16 31.196 19.873 20.229 1.00 18.03 C -ATOM 164 CG GLU A 16 29.954 20.367 19.475 1.00 16.84 C -ATOM 165 CD GLU A 16 30.175 20.537 17.980 1.00 22.97 C -ATOM 166 OE1 GLU A 16 29.197 20.851 17.259 1.00 20.50 O -ATOM 167 OE2 GLU A 16 31.327 20.360 17.518 1.00 30.88 O -ATOM 168 H GLU A 16 30.351 21.821 21.583 1.00 0.00 H -ATOM 169 N ARG A 17 33.307 20.352 22.285 1.00 18.79 N -ATOM 170 CA ARG A 17 34.629 20.147 22.869 1.00 21.08 C -ATOM 171 C ARG A 17 34.563 19.874 24.368 1.00 20.61 C -ATOM 172 O ARG A 17 35.364 19.107 24.902 1.00 22.89 O -ATOM 173 CB ARG A 17 35.489 21.390 22.663 1.00 27.09 C -ATOM 174 CG ARG A 17 35.772 21.780 21.229 1.00 30.97 C -ATOM 175 CD ARG A 17 36.359 23.176 21.255 1.00 47.74 C -ATOM 176 NE ARG A 17 36.944 23.594 19.984 1.00 57.08 N -ATOM 177 CZ ARG A 17 37.787 24.615 19.859 1.00 58.24 C -ATOM 178 NH1 ARG A 17 38.132 25.320 20.931 1.00 61.93 N -ATOM 179 NH2 ARG A 17 38.305 24.915 18.675 1.00 55.38 N -ATOM 180 H ARG A 17 33.120 21.177 21.794 1.00 0.00 H -ATOM 181 HE ARG A 17 36.689 23.111 19.169 1.00 0.00 H -ATOM 182 HH11 ARG A 17 37.745 25.081 21.821 1.00 0.00 H -ATOM 183 HH12 ARG A 17 38.773 26.087 20.866 1.00 0.00 H -ATOM 184 HH21 ARG A 17 38.063 24.381 17.865 1.00 0.00 H -ATOM 185 HH22 ARG A 17 38.950 25.674 18.615 1.00 0.00 H -ATOM 186 N GLN A 18 33.631 20.539 25.044 1.00 19.13 N -ATOM 187 CA GLN A 18 33.489 20.396 26.483 1.00 24.25 C -ATOM 188 C GLN A 18 32.923 19.041 26.851 1.00 28.50 C -ATOM 189 O GLN A 18 33.406 18.380 27.770 1.00 32.30 O -ATOM 190 CB GLN A 18 32.574 21.478 27.032 1.00 23.60 C -ATOM 191 CG GLN A 18 32.691 21.653 28.521 1.00 20.86 C -ATOM 192 CD GLN A 18 34.071 22.107 28.909 1.00 26.59 C -ATOM 193 OE1 GLN A 18 34.733 21.477 29.733 1.00 27.45 O -ATOM 194 NE2 GLN A 18 34.525 23.207 28.302 1.00 28.39 N -ATOM 195 H GLN A 18 33.021 21.135 24.563 1.00 0.00 H -ATOM 196 HE21 GLN A 18 33.921 23.632 27.658 1.00 0.00 H -ATOM 197 HE22 GLN A 18 35.396 23.567 28.489 1.00 0.00 H -ATOM 198 N LEU A 19 31.877 18.646 26.139 1.00 28.64 N -ATOM 199 CA LEU A 19 31.233 17.369 26.382 1.00 27.41 C -ATOM 200 C LEU A 19 32.203 16.215 26.136 1.00 25.43 C -ATOM 201 O LEU A 19 32.328 15.323 26.980 1.00 27.26 O -ATOM 202 CB LEU A 19 29.999 17.234 25.489 1.00 25.25 C -ATOM 203 CG LEU A 19 28.816 18.121 25.868 1.00 15.90 C -ATOM 204 CD1 LEU A 19 27.751 18.078 24.794 1.00 5.56 C -ATOM 205 CD2 LEU A 19 28.261 17.642 27.193 1.00 19.36 C -ATOM 206 H LEU A 19 31.545 19.211 25.415 1.00 0.00 H -ATOM 207 N LEU A 20 32.924 16.272 25.011 1.00 21.34 N -ATOM 208 CA LEU A 20 33.893 15.233 24.636 1.00 20.72 C -ATOM 209 C LEU A 20 35.157 15.306 25.475 1.00 21.58 C -ATOM 210 O LEU A 20 36.187 14.730 25.119 1.00 23.72 O -ATOM 211 CB LEU A 20 34.269 15.342 23.155 1.00 11.19 C -ATOM 212 CG LEU A 20 33.086 15.226 22.201 1.00 16.50 C -ATOM 213 CD1 LEU A 20 33.439 15.745 20.821 1.00 12.91 C -ATOM 214 CD2 LEU A 20 32.614 13.788 22.167 1.00 6.49 C -ATOM 215 H LEU A 20 32.790 17.036 24.423 1.00 0.00 H -ATOM 216 N ALA A 21 35.071 16.012 26.593 1.00 21.38 N -ATOM 217 CA ALA A 21 36.208 16.165 27.473 1.00 26.49 C -ATOM 218 C ALA A 21 36.052 15.250 28.664 1.00 28.35 C -ATOM 219 O ALA A 21 34.939 14.873 29.030 1.00 26.38 O -ATOM 220 CB ALA A 21 36.332 17.620 27.933 1.00 20.66 C -ATOM 221 H ALA A 21 34.258 16.465 26.873 1.00 0.00 H -ATOM 222 N PRO A 22 37.184 14.850 29.263 1.00 32.38 N -ATOM 223 CA PRO A 22 37.244 13.972 30.430 1.00 32.22 C -ATOM 224 C PRO A 22 36.154 14.260 31.445 1.00 31.07 C -ATOM 225 O PRO A 22 35.729 15.404 31.607 1.00 32.60 O -ATOM 226 CB PRO A 22 38.627 14.274 30.984 1.00 29.99 C -ATOM 227 CG PRO A 22 39.427 14.344 29.730 1.00 33.49 C -ATOM 228 CD PRO A 22 38.544 15.132 28.764 1.00 33.00 C -ATOM 229 N GLY A 23 35.697 13.202 32.107 1.00 30.76 N -ATOM 230 CA GLY A 23 34.651 13.335 33.098 1.00 30.45 C -ATOM 231 C GLY A 23 33.263 13.221 32.497 1.00 30.83 C -ATOM 232 O GLY A 23 32.271 13.305 33.215 1.00 35.71 O -ATOM 233 H GLY A 23 36.089 12.324 31.922 1.00 0.00 H -ATOM 234 N ASN A 24 33.176 13.020 31.186 1.00 30.20 N -ATOM 235 CA ASN A 24 31.870 12.899 30.547 1.00 34.79 C -ATOM 236 C ASN A 24 31.674 11.541 29.861 1.00 35.13 C -ATOM 237 O ASN A 24 32.626 10.781 29.694 1.00 33.68 O -ATOM 238 CB ASN A 24 31.659 14.052 29.563 1.00 35.44 C -ATOM 239 CG ASN A 24 31.767 15.414 30.232 1.00 34.84 C -ATOM 240 OD1 ASN A 24 31.075 15.698 31.213 1.00 37.10 O -ATOM 241 ND2 ASN A 24 32.655 16.250 29.720 1.00 41.47 N -ATOM 242 H ASN A 24 33.989 12.951 30.639 1.00 0.00 H -ATOM 243 HD21 ASN A 24 33.175 15.944 28.955 1.00 0.00 H -ATOM 244 HD22 ASN A 24 32.754 17.139 30.121 1.00 0.00 H -ATOM 245 N THR A 25 30.442 11.251 29.451 1.00 35.57 N -ATOM 246 CA THR A 25 30.118 9.990 28.788 1.00 38.93 C -ATOM 247 C THR A 25 28.822 10.043 27.991 1.00 38.96 C -ATOM 248 O THR A 25 28.326 11.117 27.664 1.00 41.36 O -ATOM 249 CB THR A 25 30.018 8.799 29.783 1.00 40.69 C -ATOM 250 OG1 THR A 25 29.746 9.273 31.110 1.00 43.19 O -ATOM 251 CG2 THR A 25 31.294 7.967 29.756 1.00 42.18 C -ATOM 252 H THR A 25 29.730 11.900 29.587 1.00 0.00 H -ATOM 253 HG1 THR A 25 29.012 9.891 31.112 1.00 0.00 H -ATOM 254 N HIS A 26 28.284 8.867 27.680 1.00 38.83 N -ATOM 255 CA HIS A 26 27.053 8.752 26.914 1.00 41.21 C -ATOM 256 C HIS A 26 25.894 9.375 27.677 1.00 40.44 C -ATOM 257 O HIS A 26 25.653 9.049 28.838 1.00 41.66 O -ATOM 258 CB HIS A 26 26.758 7.277 26.599 1.00 41.11 C -ATOM 259 CG HIS A 26 27.833 6.603 25.803 1.00 39.46 C -ATOM 260 ND1 HIS A 26 28.862 5.894 26.386 1.00 33.67 N -ATOM 261 CD2 HIS A 26 28.062 6.564 24.470 1.00 38.23 C -ATOM 262 CE1 HIS A 26 29.681 5.454 25.448 1.00 31.60 C -ATOM 263 NE2 HIS A 26 29.217 5.847 24.276 1.00 33.40 N -ATOM 264 H HIS A 26 28.701 8.028 27.956 1.00 0.00 H -ATOM 265 HD1 HIS A 26 28.958 5.722 27.343 1.00 0.00 H -ATOM 266 HE2 HIS A 26 29.640 5.660 23.417 1.00 0.00 H -ATOM 267 N GLY A 27 25.185 10.287 27.025 1.00 41.20 N -ATOM 268 CA GLY A 27 24.067 10.930 27.683 1.00 41.03 C -ATOM 269 C GLY A 27 24.487 12.171 28.434 1.00 37.39 C -ATOM 270 O GLY A 27 23.644 12.826 29.035 1.00 38.95 O -ATOM 271 H GLY A 27 25.420 10.531 26.107 1.00 0.00 H -ATOM 272 N SER A 28 25.792 12.436 28.485 1.00 35.72 N -ATOM 273 CA SER A 28 26.301 13.637 29.141 1.00 35.36 C -ATOM 274 C SER A 28 25.840 14.798 28.256 1.00 35.64 C -ATOM 275 O SER A 28 26.059 14.796 27.033 1.00 30.11 O -ATOM 276 CB SER A 28 27.828 13.605 29.266 1.00 32.06 C -ATOM 277 OG SER A 28 28.232 13.115 30.534 1.00 25.43 O -ATOM 278 H SER A 28 26.421 11.807 28.080 1.00 0.00 H -ATOM 279 HG SER A 28 29.183 13.177 30.630 1.00 0.00 H -ATOM 280 N PHE A 29 25.198 15.784 28.878 1.00 34.08 N -ATOM 281 CA PHE A 29 24.629 16.902 28.132 1.00 32.68 C -ATOM 282 C PHE A 29 24.720 18.274 28.791 1.00 29.86 C -ATOM 283 O PHE A 29 25.201 18.425 29.913 1.00 22.87 O -ATOM 284 CB PHE A 29 23.141 16.615 27.899 1.00 28.88 C -ATOM 285 CG PHE A 29 22.292 16.792 29.140 1.00 22.89 C -ATOM 286 CD1 PHE A 29 21.164 17.601 29.114 1.00 20.96 C -ATOM 287 CD2 PHE A 29 22.648 16.184 30.341 1.00 19.61 C -ATOM 288 CE1 PHE A 29 20.410 17.801 30.251 1.00 18.97 C -ATOM 289 CE2 PHE A 29 21.897 16.382 31.485 1.00 15.84 C -ATOM 290 CZ PHE A 29 20.781 17.190 31.439 1.00 16.79 C -ATOM 291 H PHE A 29 25.097 15.754 29.852 1.00 0.00 H -ATOM 292 N LEU A 30 24.129 19.245 28.097 1.00 31.04 N -ATOM 293 CA LEU A 30 24.048 20.628 28.540 1.00 25.09 C -ATOM 294 C LEU A 30 23.047 21.320 27.633 1.00 23.40 C -ATOM 295 O LEU A 30 22.790 20.865 26.518 1.00 16.06 O -ATOM 296 CB LEU A 30 25.417 21.329 28.459 1.00 21.75 C -ATOM 297 CG LEU A 30 26.115 21.508 27.110 1.00 17.91 C -ATOM 298 CD1 LEU A 30 25.567 22.712 26.360 1.00 18.24 C -ATOM 299 CD2 LEU A 30 27.598 21.687 27.346 1.00 20.89 C -ATOM 300 H LEU A 30 23.718 19.020 27.231 1.00 0.00 H -ATOM 301 N ILE A 31 22.447 22.392 28.141 1.00 24.95 N -ATOM 302 CA ILE A 31 21.496 23.172 27.368 1.00 22.54 C -ATOM 303 C ILE A 31 22.077 24.567 27.195 1.00 21.41 C -ATOM 304 O ILE A 31 22.081 25.368 28.119 1.00 23.38 O -ATOM 305 CB ILE A 31 20.131 23.298 28.066 1.00 23.65 C -ATOM 306 CG1 ILE A 31 19.515 21.915 28.300 1.00 26.88 C -ATOM 307 CG2 ILE A 31 19.201 24.155 27.221 1.00 18.91 C -ATOM 308 CD1 ILE A 31 18.106 21.960 28.896 1.00 22.63 C -ATOM 309 H ILE A 31 22.618 22.676 29.060 1.00 0.00 H -ATOM 310 N ARG A 32 22.637 24.831 26.028 1.00 19.62 N -ATOM 311 CA ARG A 32 23.195 26.139 25.762 1.00 20.44 C -ATOM 312 C ARG A 32 22.178 26.964 24.963 1.00 23.73 C -ATOM 313 O ARG A 32 21.259 26.416 24.365 1.00 21.90 O -ATOM 314 CB ARG A 32 24.500 25.992 24.989 1.00 13.24 C -ATOM 315 CG ARG A 32 24.344 25.193 23.738 1.00 5.60 C -ATOM 316 CD ARG A 32 25.547 25.296 22.858 1.00 3.91 C -ATOM 317 NE ARG A 32 25.358 24.500 21.650 1.00 11.66 N -ATOM 318 CZ ARG A 32 24.441 24.747 20.720 1.00 13.43 C -ATOM 319 NH1 ARG A 32 23.618 25.776 20.838 1.00 16.50 N -ATOM 320 NH2 ARG A 32 24.329 23.942 19.679 1.00 17.61 N -ATOM 321 H ARG A 32 22.669 24.137 25.336 1.00 0.00 H -ATOM 322 HE ARG A 32 25.939 23.725 21.505 1.00 0.00 H -ATOM 323 HH11 ARG A 32 23.677 26.385 21.628 1.00 0.00 H -ATOM 324 HH12 ARG A 32 22.937 25.949 20.124 1.00 0.00 H -ATOM 325 HH21 ARG A 32 24.929 23.146 19.588 1.00 0.00 H -ATOM 326 HH22 ARG A 32 23.644 24.130 18.975 1.00 0.00 H -ATOM 327 N GLU A 33 22.313 28.284 24.998 1.00 24.28 N -ATOM 328 CA GLU A 33 21.410 29.148 24.255 1.00 29.52 C -ATOM 329 C GLU A 33 21.730 28.943 22.769 1.00 30.33 C -ATOM 330 O GLU A 33 22.873 28.642 22.415 1.00 33.15 O -ATOM 331 CB GLU A 33 21.615 30.611 24.683 1.00 31.08 C -ATOM 332 CG GLU A 33 20.339 31.350 25.106 1.00 34.15 C -ATOM 333 CD GLU A 33 20.615 32.541 26.030 1.00 38.32 C -ATOM 334 OE1 GLU A 33 21.082 33.595 25.549 1.00 37.85 O -ATOM 335 OE2 GLU A 33 20.348 32.424 27.244 1.00 38.87 O -ATOM 336 H GLU A 33 23.038 28.678 25.537 1.00 0.00 H -ATOM 337 N SER A 34 20.719 29.061 21.911 1.00 29.40 N -ATOM 338 CA SER A 34 20.903 28.866 20.474 1.00 34.11 C -ATOM 339 C SER A 34 21.960 29.786 19.857 1.00 37.09 C -ATOM 340 O SER A 34 22.014 30.978 20.162 1.00 42.13 O -ATOM 341 CB SER A 34 19.566 29.009 19.735 1.00 36.14 C -ATOM 342 OG SER A 34 18.958 30.269 19.971 1.00 47.06 O -ATOM 343 H SER A 34 19.842 29.289 22.272 1.00 0.00 H -ATOM 344 HG SER A 34 18.941 30.454 20.909 1.00 0.00 H -ATOM 345 N GLU A 35 22.795 29.222 18.986 1.00 37.01 N -ATOM 346 CA GLU A 35 23.863 29.973 18.332 1.00 35.03 C -ATOM 347 C GLU A 35 23.445 30.591 17.013 1.00 34.32 C -ATOM 348 O GLU A 35 23.371 31.809 16.885 1.00 32.69 O -ATOM 349 CB GLU A 35 25.082 29.078 18.104 1.00 32.26 C -ATOM 350 CG GLU A 35 26.220 29.774 17.398 1.00 32.62 C -ATOM 351 CD GLU A 35 27.432 28.895 17.221 1.00 34.63 C -ATOM 352 OE1 GLU A 35 27.579 28.295 16.139 1.00 39.77 O -ATOM 353 OE2 GLU A 35 28.253 28.823 18.156 1.00 36.46 O -ATOM 354 H GLU A 35 22.688 28.268 18.786 1.00 0.00 H -ATOM 355 N SER A 36 23.182 29.737 16.033 1.00 38.80 N -ATOM 356 CA SER A 36 22.789 30.175 14.702 1.00 42.65 C -ATOM 357 C SER A 36 21.681 31.228 14.727 1.00 43.04 C -ATOM 358 O SER A 36 21.711 32.176 13.946 1.00 44.22 O -ATOM 359 CB SER A 36 22.375 28.974 13.873 1.00 44.39 C -ATOM 360 OG SER A 36 22.813 29.133 12.540 1.00 54.81 O -ATOM 361 H SER A 36 23.263 28.775 16.201 1.00 0.00 H -ATOM 362 HG SER A 36 22.340 29.873 12.149 1.00 0.00 H -ATOM 363 N THR A 37 20.680 31.025 15.583 1.00 44.03 N -ATOM 364 CA THR A 37 19.596 31.992 15.749 1.00 42.79 C -ATOM 365 C THR A 37 19.665 32.436 17.202 1.00 41.89 C -ATOM 366 O THR A 37 20.656 32.177 17.887 1.00 45.72 O -ATOM 367 CB THR A 37 18.191 31.402 15.499 1.00 42.18 C -ATOM 368 OG1 THR A 37 17.870 30.466 16.540 1.00 46.42 O -ATOM 369 CG2 THR A 37 18.104 30.749 14.119 1.00 34.50 C -ATOM 370 H THR A 37 20.651 30.207 16.121 1.00 0.00 H -ATOM 371 HG1 THR A 37 18.545 29.783 16.595 1.00 0.00 H -ATOM 372 N ALA A 38 18.607 33.070 17.686 1.00 38.59 N -ATOM 373 CA ALA A 38 18.590 33.542 19.056 1.00 38.02 C -ATOM 374 C ALA A 38 17.202 33.401 19.618 1.00 38.69 C -ATOM 375 O ALA A 38 16.236 33.270 18.872 1.00 40.73 O -ATOM 376 CB ALA A 38 19.023 34.984 19.113 1.00 36.41 C -ATOM 377 H ALA A 38 17.822 33.254 17.128 1.00 0.00 H -ATOM 378 N GLY A 39 17.115 33.396 20.940 1.00 37.75 N -ATOM 379 CA GLY A 39 15.828 33.285 21.588 1.00 38.29 C -ATOM 380 C GLY A 39 15.461 31.883 22.016 1.00 40.64 C -ATOM 381 O GLY A 39 14.749 31.716 23.004 1.00 47.22 O -ATOM 382 H GLY A 39 17.925 33.467 21.482 1.00 0.00 H -ATOM 383 N SER A 40 15.924 30.878 21.275 1.00 40.96 N -ATOM 384 CA SER A 40 15.623 29.480 21.595 1.00 32.78 C -ATOM 385 C SER A 40 16.822 28.795 22.234 1.00 32.26 C -ATOM 386 O SER A 40 17.933 29.304 22.165 1.00 31.62 O -ATOM 387 CB SER A 40 15.201 28.732 20.330 1.00 30.08 C -ATOM 388 OG SER A 40 14.024 29.302 19.764 1.00 27.94 O -ATOM 389 H SER A 40 16.477 31.070 20.486 1.00 0.00 H -ATOM 390 HG SER A 40 13.267 29.124 20.330 1.00 0.00 H -ATOM 391 N PHE A 41 16.599 27.665 22.896 1.00 32.78 N -ATOM 392 CA PHE A 41 17.708 26.945 23.519 1.00 25.59 C -ATOM 393 C PHE A 41 18.056 25.694 22.762 1.00 23.42 C -ATOM 394 O PHE A 41 17.290 25.248 21.910 1.00 24.84 O -ATOM 395 CB PHE A 41 17.404 26.613 24.964 1.00 23.82 C -ATOM 396 CG PHE A 41 17.240 27.815 25.817 1.00 23.85 C -ATOM 397 CD1 PHE A 41 15.975 28.334 26.068 1.00 24.73 C -ATOM 398 CD2 PHE A 41 18.348 28.458 26.344 1.00 24.58 C -ATOM 399 CE1 PHE A 41 15.815 29.490 26.839 1.00 20.22 C -ATOM 400 CE2 PHE A 41 18.202 29.613 27.116 1.00 26.54 C -ATOM 401 CZ PHE A 41 16.931 30.127 27.362 1.00 25.09 C -ATOM 402 H PHE A 41 15.689 27.305 22.963 1.00 0.00 H -ATOM 403 N CYS A 42 19.219 25.133 23.081 1.00 24.07 N -ATOM 404 CA CYS A 42 19.714 23.928 22.424 1.00 22.53 C -ATOM 405 C CYS A 42 20.318 22.955 23.416 1.00 22.08 C -ATOM 406 O CYS A 42 21.075 23.344 24.304 1.00 17.36 O -ATOM 407 CB CYS A 42 20.755 24.286 21.366 1.00 23.00 C -ATOM 408 SG CYS A 42 20.105 25.249 19.988 1.00 34.14 S -ATOM 409 H CYS A 42 19.717 25.521 23.820 1.00 0.00 H -ATOM 410 N LEU A 43 19.960 21.684 23.252 1.00 25.84 N -ATOM 411 CA LEU A 43 20.433 20.590 24.105 1.00 22.38 C -ATOM 412 C LEU A 43 21.556 19.845 23.386 1.00 18.11 C -ATOM 413 O LEU A 43 21.341 19.294 22.309 1.00 18.55 O -ATOM 414 CB LEU A 43 19.263 19.640 24.396 1.00 18.02 C -ATOM 415 CG LEU A 43 19.510 18.325 25.134 1.00 12.98 C -ATOM 416 CD1 LEU A 43 19.758 18.596 26.585 1.00 10.13 C -ATOM 417 CD2 LEU A 43 18.297 17.423 24.961 1.00 10.36 C -ATOM 418 H LEU A 43 19.364 21.471 22.522 1.00 0.00 H -ATOM 419 N SER A 44 22.768 19.917 23.925 1.00 18.45 N -ATOM 420 CA SER A 44 23.918 19.233 23.328 1.00 18.28 C -ATOM 421 C SER A 44 24.212 17.974 24.120 1.00 23.35 C -ATOM 422 O SER A 44 24.454 18.032 25.333 1.00 18.87 O -ATOM 423 CB SER A 44 25.154 20.136 23.308 1.00 22.08 C -ATOM 424 OG SER A 44 24.952 21.269 22.479 1.00 19.53 O -ATOM 425 H SER A 44 22.915 20.477 24.704 1.00 0.00 H -ATOM 426 HG SER A 44 24.358 21.887 22.912 1.00 0.00 H -ATOM 427 N VAL A 45 24.245 16.842 23.417 1.00 25.83 N -ATOM 428 CA VAL A 45 24.468 15.557 24.062 1.00 23.83 C -ATOM 429 C VAL A 45 25.486 14.641 23.377 1.00 24.24 C -ATOM 430 O VAL A 45 25.421 14.389 22.171 1.00 20.61 O -ATOM 431 CB VAL A 45 23.117 14.812 24.264 1.00 19.96 C -ATOM 432 CG1 VAL A 45 22.522 14.365 22.933 1.00 6.56 C -ATOM 433 CG2 VAL A 45 23.295 13.645 25.214 1.00 28.00 C -ATOM 434 H VAL A 45 24.157 16.863 22.450 1.00 0.00 H -ATOM 435 N ARG A 46 26.446 14.180 24.173 1.00 23.29 N -ATOM 436 CA ARG A 46 27.486 13.279 23.705 1.00 25.81 C -ATOM 437 C ARG A 46 26.815 11.923 23.502 1.00 30.24 C -ATOM 438 O ARG A 46 25.973 11.511 24.311 1.00 27.42 O -ATOM 439 CB ARG A 46 28.583 13.168 24.757 1.00 21.64 C -ATOM 440 CG ARG A 46 29.785 12.330 24.344 1.00 19.50 C -ATOM 441 CD ARG A 46 30.590 11.920 25.578 1.00 11.65 C -ATOM 442 NE ARG A 46 31.949 11.520 25.244 1.00 9.05 N -ATOM 443 CZ ARG A 46 32.935 11.429 26.130 1.00 14.82 C -ATOM 444 NH1 ARG A 46 32.704 11.699 27.397 1.00 9.65 N -ATOM 445 NH2 ARG A 46 34.165 11.117 25.745 1.00 16.80 N -ATOM 446 H ARG A 46 26.460 14.460 25.108 1.00 0.00 H -ATOM 447 HE ARG A 46 32.150 11.299 24.310 1.00 0.00 H -ATOM 448 HH11 ARG A 46 31.781 11.957 27.678 1.00 0.00 H -ATOM 449 HH12 ARG A 46 33.437 11.639 28.070 1.00 0.00 H -ATOM 450 HH21 ARG A 46 34.344 10.953 24.773 1.00 0.00 H -ATOM 451 HH22 ARG A 46 34.913 11.065 26.405 1.00 0.00 H -ATOM 452 N ASP A 47 27.234 11.208 22.461 1.00 34.13 N -ATOM 453 CA ASP A 47 26.631 9.925 22.131 1.00 36.53 C -ATOM 454 C ASP A 47 27.565 8.948 21.391 1.00 43.70 C -ATOM 455 O ASP A 47 28.549 9.351 20.758 1.00 44.22 O -ATOM 456 CB ASP A 47 25.378 10.207 21.292 1.00 29.20 C -ATOM 457 CG ASP A 47 24.599 8.968 20.961 1.00 27.13 C -ATOM 458 OD1 ASP A 47 24.619 8.014 21.763 1.00 28.75 O -ATOM 459 OD2 ASP A 47 23.953 8.959 19.895 1.00 23.72 O -ATOM 460 H ASP A 47 27.979 11.529 21.918 1.00 0.00 H -ATOM 461 N PHE A 48 27.248 7.659 21.510 1.00 45.61 N -ATOM 462 CA PHE A 48 27.988 6.577 20.867 1.00 47.79 C -ATOM 463 C PHE A 48 27.527 6.361 19.415 1.00 51.06 C -ATOM 464 O PHE A 48 26.331 6.225 19.138 1.00 49.62 O -ATOM 465 CB PHE A 48 27.783 5.282 21.667 1.00 47.38 C -ATOM 466 CG PHE A 48 28.513 4.096 21.112 1.00 49.11 C -ATOM 467 CD1 PHE A 48 29.882 3.948 21.313 1.00 49.70 C -ATOM 468 CD2 PHE A 48 27.834 3.133 20.372 1.00 48.28 C -ATOM 469 CE1 PHE A 48 30.563 2.860 20.784 1.00 47.97 C -ATOM 470 CE2 PHE A 48 28.504 2.041 19.838 1.00 49.36 C -ATOM 471 CZ PHE A 48 29.870 1.903 20.043 1.00 50.57 C -ATOM 472 H PHE A 48 26.500 7.415 22.084 1.00 0.00 H -ATOM 473 N ASP A 49 28.484 6.342 18.495 1.00 55.50 N -ATOM 474 CA ASP A 49 28.194 6.108 17.086 1.00 64.21 C -ATOM 475 C ASP A 49 29.265 5.179 16.542 1.00 69.39 C -ATOM 476 O ASP A 49 30.408 5.587 16.336 1.00 70.27 O -ATOM 477 CB ASP A 49 28.173 7.410 16.283 1.00 67.16 C -ATOM 478 CG ASP A 49 27.870 7.185 14.798 1.00 72.99 C -ATOM 479 OD1 ASP A 49 28.188 8.080 13.985 1.00 78.23 O -ATOM 480 OD2 ASP A 49 27.307 6.128 14.435 1.00 73.42 O -ATOM 481 H ASP A 49 29.414 6.465 18.777 1.00 0.00 H -ATOM 482 N GLN A 50 28.860 3.932 16.307 1.00 73.25 N -ATOM 483 CA GLN A 50 29.718 2.859 15.795 1.00 72.18 C -ATOM 484 C GLN A 50 30.896 3.275 14.909 1.00 71.55 C -ATOM 485 O GLN A 50 31.985 2.709 15.015 1.00 71.20 O -ATOM 486 CB GLN A 50 28.885 1.798 15.059 1.00 71.15 C -ATOM 487 CG GLN A 50 27.366 1.905 15.209 1.00 75.10 C -ATOM 488 CD GLN A 50 26.737 2.917 14.255 1.00 76.85 C -ATOM 489 OE1 GLN A 50 25.874 3.704 14.649 1.00 77.70 O -ATOM 490 NE2 GLN A 50 27.151 2.885 12.993 1.00 73.84 N -ATOM 491 H GLN A 50 27.924 3.757 16.524 1.00 0.00 H -ATOM 492 HE21 GLN A 50 27.827 2.229 12.726 1.00 0.00 H -ATOM 493 HE22 GLN A 50 26.746 3.532 12.383 1.00 0.00 H -ATOM 494 N ASN A 51 30.684 4.271 14.055 1.00 70.54 N -ATOM 495 CA ASN A 51 31.731 4.734 13.154 1.00 70.12 C -ATOM 496 C ASN A 51 32.861 5.462 13.863 1.00 67.21 C -ATOM 497 O ASN A 51 33.925 4.888 14.102 1.00 67.17 O -ATOM 498 CB ASN A 51 31.134 5.635 12.073 1.00 76.92 C -ATOM 499 CG ASN A 51 32.099 5.893 10.932 1.00 80.93 C -ATOM 500 OD1 ASN A 51 32.719 4.963 10.405 1.00 83.56 O -ATOM 501 ND2 ASN A 51 32.223 7.158 10.532 1.00 80.72 N -ATOM 502 H ASN A 51 29.801 4.707 14.025 1.00 0.00 H -ATOM 503 HD21 ASN A 51 31.700 7.852 10.983 1.00 0.00 H -ATOM 504 HD22 ASN A 51 32.841 7.335 9.794 1.00 0.00 H -ATOM 505 N GLN A 52 32.623 6.728 14.191 1.00 64.76 N -ATOM 506 CA GLN A 52 33.625 7.552 14.857 1.00 61.70 C -ATOM 507 C GLN A 52 33.431 7.614 16.372 1.00 55.41 C -ATOM 508 O GLN A 52 33.933 8.519 17.043 1.00 52.19 O -ATOM 509 CB GLN A 52 33.674 8.960 14.230 1.00 65.63 C -ATOM 510 CG GLN A 52 32.503 9.898 14.547 1.00 67.84 C -ATOM 511 CD GLN A 52 31.147 9.330 14.170 1.00 67.97 C -ATOM 512 OE1 GLN A 52 30.638 8.427 14.835 1.00 67.62 O -ATOM 513 NE2 GLN A 52 30.545 9.873 13.115 1.00 67.31 N -ATOM 514 H GLN A 52 31.741 7.081 13.975 1.00 0.00 H -ATOM 515 HE21 GLN A 52 31.008 10.607 12.660 1.00 0.00 H -ATOM 516 HE22 GLN A 52 29.677 9.526 12.827 1.00 0.00 H -ATOM 517 N GLY A 53 32.725 6.621 16.901 1.00 52.27 N -ATOM 518 CA GLY A 53 32.488 6.548 18.327 1.00 49.25 C -ATOM 519 C GLY A 53 31.830 7.778 18.912 1.00 47.69 C -ATOM 520 O GLY A 53 30.834 8.269 18.384 1.00 46.57 O -ATOM 521 H GLY A 53 32.380 5.909 16.322 1.00 0.00 H -ATOM 522 N GLU A 54 32.422 8.286 19.990 1.00 45.33 N -ATOM 523 CA GLU A 54 31.915 9.451 20.703 1.00 41.72 C -ATOM 524 C GLU A 54 31.757 10.703 19.852 1.00 39.93 C -ATOM 525 O GLU A 54 32.710 11.184 19.241 1.00 37.12 O -ATOM 526 CB GLU A 54 32.801 9.760 21.919 1.00 40.78 C -ATOM 527 CG GLU A 54 32.925 8.627 22.938 1.00 42.58 C -ATOM 528 CD GLU A 54 31.635 8.335 23.688 1.00 46.14 C -ATOM 529 OE1 GLU A 54 31.630 8.451 24.932 1.00 47.62 O -ATOM 530 OE2 GLU A 54 30.632 7.968 23.044 1.00 52.33 O -ATOM 531 H GLU A 54 33.243 7.861 20.317 1.00 0.00 H -ATOM 532 N VAL A 55 30.528 11.208 19.814 1.00 38.09 N -ATOM 533 CA VAL A 55 30.192 12.415 19.073 1.00 39.93 C -ATOM 534 C VAL A 55 29.295 13.296 19.940 1.00 41.48 C -ATOM 535 O VAL A 55 29.052 12.991 21.114 1.00 41.30 O -ATOM 536 CB VAL A 55 29.438 12.099 17.762 1.00 38.72 C -ATOM 537 CG1 VAL A 55 30.334 11.345 16.820 1.00 43.49 C -ATOM 538 CG2 VAL A 55 28.167 11.310 18.047 1.00 36.72 C -ATOM 539 H VAL A 55 29.822 10.745 20.300 1.00 0.00 H -ATOM 540 N VAL A 56 28.860 14.422 19.379 1.00 35.15 N -ATOM 541 CA VAL A 56 27.972 15.336 20.083 1.00 28.89 C -ATOM 542 C VAL A 56 26.907 15.725 19.082 1.00 28.86 C -ATOM 543 O VAL A 56 27.200 15.940 17.906 1.00 28.24 O -ATOM 544 CB VAL A 56 28.699 16.600 20.590 1.00 23.80 C -ATOM 545 CG1 VAL A 56 27.715 17.512 21.295 1.00 23.57 C -ATOM 546 CG2 VAL A 56 29.813 16.222 21.547 1.00 13.67 C -ATOM 547 H VAL A 56 29.149 14.646 18.468 1.00 0.00 H -ATOM 548 N LYS A 57 25.660 15.730 19.536 1.00 28.80 N -ATOM 549 CA LYS A 57 24.541 16.083 18.680 1.00 25.90 C -ATOM 550 C LYS A 57 23.753 17.154 19.379 1.00 18.36 C -ATOM 551 O LYS A 57 23.728 17.215 20.600 1.00 15.45 O -ATOM 552 CB LYS A 57 23.663 14.866 18.402 1.00 30.02 C -ATOM 553 CG LYS A 57 24.307 13.868 17.472 1.00 28.91 C -ATOM 554 CD LYS A 57 23.630 12.533 17.590 1.00 37.24 C -ATOM 555 CE LYS A 57 24.403 11.471 16.835 1.00 39.36 C -ATOM 556 NZ LYS A 57 23.826 10.125 17.092 1.00 38.05 N -ATOM 557 H LYS A 57 25.471 15.516 20.473 1.00 0.00 H -ATOM 558 HZ1 LYS A 57 22.834 10.101 16.789 1.00 0.00 H -ATOM 559 HZ2 LYS A 57 23.886 9.896 18.102 1.00 0.00 H -ATOM 560 HZ3 LYS A 57 24.367 9.430 16.552 1.00 0.00 H -ATOM 561 N HIS A 58 23.091 17.986 18.592 1.00 21.12 N -ATOM 562 CA HIS A 58 22.325 19.093 19.135 1.00 21.41 C -ATOM 563 C HIS A 58 20.854 19.004 18.788 1.00 20.62 C -ATOM 564 O HIS A 58 20.484 18.769 17.623 1.00 14.88 O -ATOM 565 CB HIS A 58 22.907 20.421 18.631 1.00 18.82 C -ATOM 566 CG HIS A 58 24.390 20.520 18.796 1.00 18.90 C -ATOM 567 ND1 HIS A 58 24.979 20.913 19.978 1.00 16.32 N -ATOM 568 CD2 HIS A 58 25.404 20.184 17.964 1.00 13.19 C -ATOM 569 CE1 HIS A 58 26.290 20.802 19.874 1.00 9.50 C -ATOM 570 NE2 HIS A 58 26.574 20.362 18.660 1.00 12.97 N -ATOM 571 H HIS A 58 23.104 17.855 17.623 1.00 0.00 H -ATOM 572 HD1 HIS A 58 24.460 21.282 20.715 1.00 0.00 H -ATOM 573 HE2 HIS A 58 27.474 20.190 18.305 1.00 0.00 H -ATOM 574 N TYR A 59 20.034 19.193 19.824 1.00 21.05 N -ATOM 575 CA TYR A 59 18.582 19.172 19.725 1.00 20.52 C -ATOM 576 C TYR A 59 18.021 20.572 20.013 1.00 23.71 C -ATOM 577 O TYR A 59 18.311 21.166 21.051 1.00 21.83 O -ATOM 578 CB TYR A 59 18.007 18.135 20.696 1.00 17.03 C -ATOM 579 CG TYR A 59 18.060 16.738 20.144 1.00 14.68 C -ATOM 580 CD1 TYR A 59 19.213 15.975 20.244 1.00 13.72 C -ATOM 581 CD2 TYR A 59 16.969 16.198 19.464 1.00 20.99 C -ATOM 582 CE1 TYR A 59 19.288 14.700 19.660 1.00 19.48 C -ATOM 583 CE2 TYR A 59 17.027 14.930 18.881 1.00 16.72 C -ATOM 584 CZ TYR A 59 18.189 14.181 18.979 1.00 19.89 C -ATOM 585 OH TYR A 59 18.261 12.924 18.387 1.00 17.72 O -ATOM 586 H TYR A 59 20.423 19.362 20.697 1.00 0.00 H -ATOM 587 HH TYR A 59 17.424 12.721 17.962 1.00 0.00 H -ATOM 588 N LYS A 60 17.245 21.097 19.068 1.00 23.91 N -ATOM 589 CA LYS A 60 16.646 22.417 19.180 1.00 23.21 C -ATOM 590 C LYS A 60 15.441 22.417 20.117 1.00 24.18 C -ATOM 591 O LYS A 60 14.452 21.715 19.876 1.00 24.27 O -ATOM 592 CB LYS A 60 16.230 22.914 17.786 1.00 31.95 C -ATOM 593 CG LYS A 60 16.003 24.426 17.658 1.00 40.06 C -ATOM 594 CD LYS A 60 17.318 25.206 17.623 1.00 46.25 C -ATOM 595 CE LYS A 60 17.091 26.684 17.326 1.00 51.25 C -ATOM 596 NZ LYS A 60 18.372 27.379 17.014 1.00 51.65 N -ATOM 597 H LYS A 60 17.079 20.587 18.258 1.00 0.00 H -ATOM 598 HZ1 LYS A 60 18.814 26.915 16.194 1.00 0.00 H -ATOM 599 HZ2 LYS A 60 19.012 27.300 17.833 1.00 0.00 H -ATOM 600 HZ3 LYS A 60 18.193 28.377 16.798 1.00 0.00 H -ATOM 601 N ILE A 61 15.545 23.195 21.195 1.00 23.45 N -ATOM 602 CA ILE A 61 14.472 23.334 22.179 1.00 22.10 C -ATOM 603 C ILE A 61 13.601 24.531 21.800 1.00 25.81 C -ATOM 604 O ILE A 61 13.859 25.662 22.218 1.00 30.22 O -ATOM 605 CB ILE A 61 15.022 23.563 23.611 1.00 18.84 C -ATOM 606 CG1 ILE A 61 15.935 22.410 24.033 1.00 16.95 C -ATOM 607 CG2 ILE A 61 13.866 23.700 24.598 1.00 18.16 C -ATOM 608 CD1 ILE A 61 16.540 22.587 25.399 1.00 6.48 C -ATOM 609 H ILE A 61 16.381 23.667 21.331 1.00 0.00 H -ATOM 610 N ARG A 62 12.593 24.283 20.976 1.00 27.59 N -ATOM 611 CA ARG A 62 11.690 25.335 20.539 1.00 30.54 C -ATOM 612 C ARG A 62 10.847 25.853 21.695 1.00 35.60 C -ATOM 613 O ARG A 62 10.443 25.089 22.580 1.00 34.69 O -ATOM 614 CB ARG A 62 10.814 24.837 19.395 1.00 25.69 C -ATOM 615 CG ARG A 62 11.623 24.501 18.159 1.00 29.14 C -ATOM 616 CD ARG A 62 11.348 25.462 17.023 1.00 30.34 C -ATOM 617 NE ARG A 62 10.050 25.192 16.418 1.00 41.08 N -ATOM 618 CZ ARG A 62 9.527 25.885 15.410 1.00 49.93 C -ATOM 619 NH1 ARG A 62 10.185 26.913 14.880 1.00 52.56 N -ATOM 620 NH2 ARG A 62 8.357 25.520 14.899 1.00 50.54 N -ATOM 621 H ARG A 62 12.454 23.371 20.642 1.00 0.00 H -ATOM 622 HE ARG A 62 9.530 24.445 16.782 1.00 0.00 H -ATOM 623 HH11 ARG A 62 11.082 27.179 15.230 1.00 0.00 H -ATOM 624 HH12 ARG A 62 9.776 27.425 14.124 1.00 0.00 H -ATOM 625 HH21 ARG A 62 7.885 24.723 15.278 1.00 0.00 H -ATOM 626 HH22 ARG A 62 7.952 26.022 14.135 1.00 0.00 H -ATOM 627 N ASN A 63 10.662 27.173 21.719 1.00 40.73 N -ATOM 628 CA ASN A 63 9.891 27.831 22.770 1.00 38.89 C -ATOM 629 C ASN A 63 8.421 27.713 22.479 1.00 39.86 C -ATOM 630 O ASN A 63 7.975 27.952 21.357 1.00 43.08 O -ATOM 631 CB ASN A 63 10.262 29.310 22.893 1.00 34.90 C -ATOM 632 CG ASN A 63 11.701 29.516 23.289 1.00 33.10 C -ATOM 633 OD1 ASN A 63 12.381 30.385 22.752 1.00 32.22 O -ATOM 634 ND2 ASN A 63 12.178 28.713 24.232 1.00 32.22 N -ATOM 635 H ASN A 63 11.058 27.722 21.014 1.00 0.00 H -ATOM 636 HD21 ASN A 63 11.595 28.044 24.642 1.00 0.00 H -ATOM 637 HD22 ASN A 63 13.121 28.833 24.474 1.00 0.00 H -ATOM 638 N LEU A 64 7.677 27.292 23.492 1.00 42.25 N -ATOM 639 CA LEU A 64 6.240 27.140 23.378 1.00 41.09 C -ATOM 640 C LEU A 64 5.651 28.551 23.393 1.00 43.25 C -ATOM 641 O LEU A 64 6.300 29.498 23.847 1.00 45.19 O -ATOM 642 CB LEU A 64 5.737 26.333 24.567 1.00 37.52 C -ATOM 643 CG LEU A 64 4.435 25.574 24.412 1.00 36.48 C -ATOM 644 CD1 LEU A 64 4.569 24.556 23.296 1.00 33.52 C -ATOM 645 CD2 LEU A 64 4.110 24.894 25.733 1.00 37.18 C -ATOM 646 H LEU A 64 8.111 27.066 24.333 1.00 0.00 H -ATOM 647 N ASP A 65 4.433 28.704 22.895 1.00 45.09 N -ATOM 648 CA ASP A 65 3.811 30.024 22.866 1.00 47.19 C -ATOM 649 C ASP A 65 3.671 30.644 24.265 1.00 45.14 C -ATOM 650 O ASP A 65 4.112 31.769 24.490 1.00 45.13 O -ATOM 651 CB ASP A 65 2.450 29.957 22.167 1.00 53.52 C -ATOM 652 CG ASP A 65 2.017 31.301 21.608 1.00 57.20 C -ATOM 653 OD1 ASP A 65 2.847 31.965 20.945 1.00 54.78 O -ATOM 654 OD2 ASP A 65 0.847 31.689 21.827 1.00 56.40 O -ATOM 655 H ASP A 65 3.945 27.922 22.562 1.00 0.00 H -ATOM 656 N ASN A 66 3.094 29.890 25.203 1.00 42.23 N -ATOM 657 CA ASN A 66 2.902 30.357 26.575 1.00 35.62 C -ATOM 658 C ASN A 66 4.190 30.423 27.388 1.00 33.56 C -ATOM 659 O ASN A 66 4.153 30.647 28.597 1.00 30.72 O -ATOM 660 CB ASN A 66 1.879 29.480 27.305 1.00 38.17 C -ATOM 661 CG ASN A 66 2.281 28.005 27.338 1.00 39.27 C -ATOM 662 OD1 ASN A 66 1.853 27.225 26.487 1.00 39.54 O -ATOM 663 ND2 ASN A 66 3.091 27.618 28.329 1.00 29.18 N -ATOM 664 H ASN A 66 2.781 28.996 24.956 1.00 0.00 H -ATOM 665 HD21 ASN A 66 3.377 28.292 28.977 1.00 0.00 H -ATOM 666 HD22 ASN A 66 3.361 26.675 28.365 1.00 0.00 H -ATOM 667 N GLY A 67 5.326 30.190 26.738 1.00 34.00 N -ATOM 668 CA GLY A 67 6.594 30.263 27.442 1.00 35.93 C -ATOM 669 C GLY A 67 7.244 28.938 27.770 1.00 37.67 C -ATOM 670 O GLY A 67 8.381 28.900 28.250 1.00 36.96 O -ATOM 671 H GLY A 67 5.324 29.961 25.787 1.00 0.00 H -ATOM 672 N GLY A 68 6.529 27.847 27.520 1.00 37.85 N -ATOM 673 CA GLY A 68 7.082 26.535 27.795 1.00 36.97 C -ATOM 674 C GLY A 68 8.212 26.162 26.855 1.00 35.94 C -ATOM 675 O GLY A 68 8.766 27.001 26.144 1.00 37.42 O -ATOM 676 H GLY A 68 5.612 27.919 27.175 1.00 0.00 H -ATOM 677 N PHE A 69 8.547 24.879 26.845 1.00 35.56 N -ATOM 678 CA PHE A 69 9.613 24.358 25.999 1.00 32.05 C -ATOM 679 C PHE A 69 9.259 22.968 25.447 1.00 31.28 C -ATOM 680 O PHE A 69 8.348 22.300 25.951 1.00 28.24 O -ATOM 681 CB PHE A 69 10.895 24.246 26.815 1.00 28.85 C -ATOM 682 CG PHE A 69 11.309 25.524 27.493 1.00 23.84 C -ATOM 683 CD1 PHE A 69 11.055 25.720 28.841 1.00 22.06 C -ATOM 684 CD2 PHE A 69 12.020 26.494 26.799 1.00 20.33 C -ATOM 685 CE1 PHE A 69 11.508 26.853 29.494 1.00 17.74 C -ATOM 686 CE2 PHE A 69 12.475 27.623 27.438 1.00 14.12 C -ATOM 687 CZ PHE A 69 12.220 27.803 28.793 1.00 18.39 C -ATOM 688 H PHE A 69 8.065 24.262 27.420 1.00 0.00 H -ATOM 689 N TYR A 70 9.969 22.547 24.403 1.00 27.51 N -ATOM 690 CA TYR A 70 9.752 21.228 23.819 1.00 27.96 C -ATOM 691 C TYR A 70 10.685 20.961 22.659 1.00 29.04 C -ATOM 692 O TYR A 70 10.917 21.846 21.840 1.00 29.88 O -ATOM 693 CB TYR A 70 8.313 21.067 23.322 1.00 29.54 C -ATOM 694 CG TYR A 70 8.016 21.797 22.034 1.00 27.77 C -ATOM 695 CD1 TYR A 70 8.250 21.199 20.792 1.00 21.22 C -ATOM 696 CD2 TYR A 70 7.533 23.094 22.055 1.00 32.74 C -ATOM 697 CE1 TYR A 70 8.009 21.874 19.613 1.00 19.90 C -ATOM 698 CE2 TYR A 70 7.288 23.783 20.876 1.00 34.07 C -ATOM 699 CZ TYR A 70 7.528 23.171 19.661 1.00 28.48 C -ATOM 700 OH TYR A 70 7.271 23.876 18.509 1.00 29.57 O -ATOM 701 H TYR A 70 10.654 23.131 24.017 1.00 0.00 H -ATOM 702 HH TYR A 70 7.449 23.333 17.733 1.00 0.00 H -ATOM 703 N ILE A 71 11.222 19.744 22.598 1.00 27.66 N -ATOM 704 CA ILE A 71 12.086 19.344 21.489 1.00 23.47 C -ATOM 705 C ILE A 71 11.148 18.726 20.437 1.00 26.86 C -ATOM 706 O ILE A 71 11.285 18.976 19.237 1.00 33.62 O -ATOM 707 CB ILE A 71 13.163 18.326 21.935 1.00 16.79 C -ATOM 708 CG1 ILE A 71 14.059 18.954 23.002 1.00 15.79 C -ATOM 709 CG2 ILE A 71 14.005 17.873 20.742 1.00 15.02 C -ATOM 710 CD1 ILE A 71 15.252 18.109 23.374 1.00 13.97 C -ATOM 711 H ILE A 71 11.046 19.095 23.314 1.00 0.00 H -ATOM 712 N SER A 72 10.159 17.969 20.909 1.00 24.14 N -ATOM 713 CA SER A 72 9.174 17.333 20.049 1.00 19.72 C -ATOM 714 C SER A 72 7.826 17.905 20.425 1.00 22.56 C -ATOM 715 O SER A 72 7.469 17.956 21.607 1.00 24.15 O -ATOM 716 CB SER A 72 9.145 15.825 20.291 1.00 25.96 C -ATOM 717 OG SER A 72 7.969 15.241 19.743 1.00 26.45 O -ATOM 718 H SER A 72 10.089 17.831 21.875 1.00 0.00 H -ATOM 719 HG SER A 72 7.186 15.546 20.208 1.00 0.00 H -ATOM 720 N PRO A 73 7.032 18.314 19.428 1.00 19.81 N -ATOM 721 CA PRO A 73 5.719 18.878 19.718 1.00 19.85 C -ATOM 722 C PRO A 73 4.732 17.947 20.410 1.00 24.36 C -ATOM 723 O PRO A 73 3.604 18.338 20.670 1.00 29.75 O -ATOM 724 CB PRO A 73 5.238 19.335 18.342 1.00 15.38 C -ATOM 725 CG PRO A 73 5.965 18.441 17.404 1.00 16.20 C -ATOM 726 CD PRO A 73 7.333 18.423 17.997 1.00 18.68 C -ATOM 727 N ARG A 74 5.143 16.724 20.726 1.00 31.77 N -ATOM 728 CA ARG A 74 4.239 15.806 21.407 1.00 31.56 C -ATOM 729 C ARG A 74 4.169 16.160 22.892 1.00 30.88 C -ATOM 730 O ARG A 74 3.075 16.335 23.432 1.00 33.05 O -ATOM 731 CB ARG A 74 4.645 14.336 21.196 1.00 37.27 C -ATOM 732 CG ARG A 74 5.964 13.882 21.840 1.00 43.60 C -ATOM 733 CD ARG A 74 5.808 12.500 22.496 1.00 55.01 C -ATOM 734 NE ARG A 74 5.261 11.514 21.561 1.00 61.16 N -ATOM 735 CZ ARG A 74 4.164 10.791 21.774 1.00 59.25 C -ATOM 736 NH1 ARG A 74 3.744 9.927 20.851 1.00 55.39 N -ATOM 737 NH2 ARG A 74 3.488 10.927 22.908 1.00 58.62 N -ATOM 738 H ARG A 74 6.049 16.419 20.516 1.00 0.00 H -ATOM 739 HE ARG A 74 5.727 11.396 20.719 1.00 0.00 H -ATOM 740 HH11 ARG A 74 4.248 9.824 19.991 1.00 0.00 H -ATOM 741 HH12 ARG A 74 2.921 9.380 21.016 1.00 0.00 H -ATOM 742 HH21 ARG A 74 3.785 11.573 23.615 1.00 0.00 H -ATOM 743 HH22 ARG A 74 2.674 10.374 23.057 1.00 0.00 H -ATOM 744 N ILE A 75 5.331 16.275 23.538 1.00 26.13 N -ATOM 745 CA ILE A 75 5.418 16.632 24.958 1.00 26.11 C -ATOM 746 C ILE A 75 5.980 18.046 25.055 1.00 26.14 C -ATOM 747 O ILE A 75 7.081 18.316 24.566 1.00 21.84 O -ATOM 748 CB ILE A 75 6.335 15.666 25.782 1.00 24.96 C -ATOM 749 CG1 ILE A 75 7.249 14.858 24.871 1.00 26.93 C -ATOM 750 CG2 ILE A 75 5.515 14.742 26.652 1.00 20.79 C -ATOM 751 CD1 ILE A 75 8.379 15.667 24.253 1.00 39.72 C -ATOM 752 H ILE A 75 6.148 16.145 23.020 1.00 0.00 H -ATOM 753 N THR A 76 5.219 18.945 25.676 1.00 22.41 N -ATOM 754 CA THR A 76 5.633 20.340 25.813 1.00 22.76 C -ATOM 755 C THR A 76 5.718 20.788 27.266 1.00 25.07 C -ATOM 756 O THR A 76 4.779 21.359 27.825 1.00 30.55 O -ATOM 757 CB THR A 76 4.700 21.272 25.040 1.00 23.06 C -ATOM 758 OG1 THR A 76 3.397 21.276 25.643 1.00 23.23 O -ATOM 759 CG2 THR A 76 4.598 20.822 23.594 1.00 18.94 C -ATOM 760 H THR A 76 4.361 18.665 26.056 1.00 0.00 H -ATOM 761 HG1 THR A 76 2.800 21.836 25.141 1.00 0.00 H -ATOM 762 N PHE A 77 6.901 20.599 27.827 1.00 24.34 N -ATOM 763 CA PHE A 77 7.208 20.905 29.215 1.00 26.18 C -ATOM 764 C PHE A 77 7.102 22.372 29.602 1.00 28.29 C -ATOM 765 O PHE A 77 7.282 23.256 28.771 1.00 23.92 O -ATOM 766 CB PHE A 77 8.608 20.374 29.522 1.00 28.72 C -ATOM 767 CG PHE A 77 8.867 19.037 28.913 1.00 31.94 C -ATOM 768 CD1 PHE A 77 9.447 18.937 27.657 1.00 32.14 C -ATOM 769 CD2 PHE A 77 8.428 17.883 29.542 1.00 31.39 C -ATOM 770 CE1 PHE A 77 9.578 17.715 27.036 1.00 35.10 C -ATOM 771 CE2 PHE A 77 8.554 16.657 28.931 1.00 32.02 C -ATOM 772 CZ PHE A 77 9.128 16.571 27.673 1.00 39.12 C -ATOM 773 H PHE A 77 7.603 20.253 27.243 1.00 0.00 H -ATOM 774 N PRO A 78 6.775 22.640 30.879 1.00 30.89 N -ATOM 775 CA PRO A 78 6.636 23.996 31.424 1.00 33.72 C -ATOM 776 C PRO A 78 7.977 24.715 31.598 1.00 33.39 C -ATOM 777 O PRO A 78 8.042 25.938 31.516 1.00 32.09 O -ATOM 778 CB PRO A 78 5.950 23.746 32.769 1.00 32.81 C -ATOM 779 CG PRO A 78 6.468 22.394 33.165 1.00 27.61 C -ATOM 780 CD PRO A 78 6.339 21.640 31.869 1.00 29.48 C -ATOM 781 N GLY A 79 9.041 23.954 31.842 1.00 34.94 N -ATOM 782 CA GLY A 79 10.354 24.551 32.016 1.00 32.41 C -ATOM 783 C GLY A 79 11.489 23.648 31.560 1.00 34.33 C -ATOM 784 O GLY A 79 11.289 22.458 31.300 1.00 33.02 O -ATOM 785 H GLY A 79 8.929 22.981 31.935 1.00 0.00 H -ATOM 786 N LEU A 80 12.684 24.223 31.454 1.00 35.70 N -ATOM 787 CA LEU A 80 13.872 23.481 31.032 1.00 32.31 C -ATOM 788 C LEU A 80 14.222 22.371 32.026 1.00 31.10 C -ATOM 789 O LEU A 80 14.995 21.471 31.719 1.00 27.53 O -ATOM 790 CB LEU A 80 15.072 24.426 30.871 1.00 31.72 C -ATOM 791 CG LEU A 80 15.075 25.477 29.755 1.00 23.41 C -ATOM 792 CD1 LEU A 80 16.360 26.285 29.820 1.00 19.73 C -ATOM 793 CD2 LEU A 80 14.926 24.804 28.390 1.00 20.07 C -ATOM 794 H LEU A 80 12.762 25.179 31.660 1.00 0.00 H -ATOM 795 N HIS A 81 13.655 22.442 33.220 1.00 29.18 N -ATOM 796 CA HIS A 81 13.919 21.432 34.217 1.00 29.47 C -ATOM 797 C HIS A 81 13.169 20.146 33.906 1.00 29.25 C -ATOM 798 O HIS A 81 13.780 19.085 33.854 1.00 29.48 O -ATOM 799 CB HIS A 81 13.573 21.955 35.604 1.00 33.56 C -ATOM 800 CG HIS A 81 14.552 22.959 36.125 1.00 40.12 C -ATOM 801 ND1 HIS A 81 14.447 24.310 35.867 1.00 41.77 N -ATOM 802 CD2 HIS A 81 15.669 22.806 36.875 1.00 39.84 C -ATOM 803 CE1 HIS A 81 15.460 24.944 36.433 1.00 41.61 C -ATOM 804 NE2 HIS A 81 16.215 24.054 37.052 1.00 39.52 N -ATOM 805 H HIS A 81 13.038 23.171 33.423 1.00 0.00 H -ATOM 806 HD1 HIS A 81 13.733 24.752 35.363 1.00 0.00 H -ATOM 807 HE2 HIS A 81 17.032 24.238 37.564 1.00 0.00 H -ATOM 808 N GLU A 82 11.859 20.238 33.671 1.00 29.11 N -ATOM 809 CA GLU A 82 11.059 19.052 33.345 1.00 32.11 C -ATOM 810 C GLU A 82 11.439 18.444 31.988 1.00 31.66 C -ATOM 811 O GLU A 82 11.223 17.254 31.745 1.00 30.31 O -ATOM 812 CB GLU A 82 9.556 19.357 33.392 1.00 35.98 C -ATOM 813 CG GLU A 82 8.633 18.171 32.994 1.00 50.45 C -ATOM 814 CD GLU A 82 8.771 16.904 33.871 1.00 55.32 C -ATOM 815 OE1 GLU A 82 8.524 15.792 33.351 1.00 55.19 O -ATOM 816 OE2 GLU A 82 9.094 17.005 35.074 1.00 59.67 O -ATOM 817 H GLU A 82 11.427 21.116 33.720 1.00 0.00 H -ATOM 818 N LEU A 83 11.993 19.269 31.103 1.00 30.00 N -ATOM 819 CA LEU A 83 12.426 18.806 29.790 1.00 24.91 C -ATOM 820 C LEU A 83 13.581 17.849 30.060 1.00 25.10 C -ATOM 821 O LEU A 83 13.583 16.713 29.601 1.00 26.25 O -ATOM 822 CB LEU A 83 12.900 19.995 28.949 1.00 16.30 C -ATOM 823 CG LEU A 83 13.006 19.858 27.434 1.00 16.68 C -ATOM 824 CD1 LEU A 83 13.111 21.233 26.840 1.00 17.39 C -ATOM 825 CD2 LEU A 83 14.205 19.007 27.020 1.00 22.51 C -ATOM 826 H LEU A 83 12.126 20.212 31.340 1.00 0.00 H -ATOM 827 N VAL A 84 14.544 18.315 30.844 1.00 25.99 N -ATOM 828 CA VAL A 84 15.701 17.516 31.209 1.00 25.10 C -ATOM 829 C VAL A 84 15.274 16.291 32.025 1.00 29.33 C -ATOM 830 O VAL A 84 15.918 15.243 31.968 1.00 31.18 O -ATOM 831 CB VAL A 84 16.722 18.369 32.001 1.00 22.19 C -ATOM 832 CG1 VAL A 84 17.691 17.498 32.778 1.00 17.65 C -ATOM 833 CG2 VAL A 84 17.480 19.266 31.044 1.00 20.61 C -ATOM 834 H VAL A 84 14.469 19.222 31.199 1.00 0.00 H -ATOM 835 N ARG A 85 14.177 16.402 32.764 1.00 26.34 N -ATOM 836 CA ARG A 85 13.728 15.272 33.561 1.00 29.46 C -ATOM 837 C ARG A 85 13.185 14.157 32.654 1.00 28.46 C -ATOM 838 O ARG A 85 13.703 13.038 32.649 1.00 28.89 O -ATOM 839 CB ARG A 85 12.669 15.704 34.578 1.00 30.62 C -ATOM 840 CG ARG A 85 12.221 14.569 35.484 1.00 39.35 C -ATOM 841 CD ARG A 85 11.075 14.953 36.404 1.00 43.79 C -ATOM 842 NE ARG A 85 10.549 13.780 37.100 1.00 51.80 N -ATOM 843 CZ ARG A 85 9.498 13.788 37.916 1.00 56.48 C -ATOM 844 NH1 ARG A 85 8.838 14.916 38.159 1.00 58.33 N -ATOM 845 NH2 ARG A 85 9.091 12.655 38.475 1.00 60.29 N -ATOM 846 H ARG A 85 13.654 17.226 32.759 1.00 0.00 H -ATOM 847 HE ARG A 85 11.011 12.927 36.963 1.00 0.00 H -ATOM 848 HH11 ARG A 85 9.113 15.775 37.724 1.00 0.00 H -ATOM 849 HH12 ARG A 85 8.047 14.900 38.775 1.00 0.00 H -ATOM 850 HH21 ARG A 85 9.578 11.808 38.279 1.00 0.00 H -ATOM 851 HH22 ARG A 85 8.304 12.644 39.088 1.00 0.00 H -ATOM 852 N HIS A 86 12.188 14.495 31.847 1.00 22.94 N -ATOM 853 CA HIS A 86 11.561 13.554 30.941 1.00 22.03 C -ATOM 854 C HIS A 86 12.543 12.822 30.048 1.00 23.07 C -ATOM 855 O HIS A 86 12.350 11.644 29.752 1.00 31.69 O -ATOM 856 CB HIS A 86 10.539 14.278 30.067 1.00 24.47 C -ATOM 857 CG HIS A 86 9.911 13.410 29.020 1.00 27.15 C -ATOM 858 ND1 HIS A 86 8.660 12.854 29.168 1.00 30.77 N -ATOM 859 CD2 HIS A 86 10.368 12.988 27.818 1.00 25.51 C -ATOM 860 CE1 HIS A 86 8.372 12.123 28.107 1.00 28.34 C -ATOM 861 NE2 HIS A 86 9.393 12.189 27.273 1.00 30.05 N -ATOM 862 H HIS A 86 11.856 15.413 31.872 1.00 0.00 H -ATOM 863 HD1 HIS A 86 8.062 13.009 29.931 1.00 0.00 H -ATOM 864 HE2 HIS A 86 9.438 11.762 26.402 1.00 0.00 H -ATOM 865 N TYR A 87 13.558 13.526 29.563 1.00 20.75 N -ATOM 866 CA TYR A 87 14.539 12.905 28.682 1.00 18.96 C -ATOM 867 C TYR A 87 15.676 12.188 29.392 1.00 20.52 C -ATOM 868 O TYR A 87 16.477 11.499 28.762 1.00 19.98 O -ATOM 869 CB TYR A 87 15.061 13.915 27.673 1.00 7.16 C -ATOM 870 CG TYR A 87 14.022 14.298 26.651 1.00 14.08 C -ATOM 871 CD1 TYR A 87 13.331 15.497 26.744 1.00 9.58 C -ATOM 872 CD2 TYR A 87 13.735 13.460 25.580 1.00 19.10 C -ATOM 873 CE1 TYR A 87 12.382 15.853 25.792 1.00 16.60 C -ATOM 874 CE2 TYR A 87 12.786 13.810 24.622 1.00 22.73 C -ATOM 875 CZ TYR A 87 12.113 15.011 24.733 1.00 15.72 C -ATOM 876 OH TYR A 87 11.194 15.373 23.765 1.00 17.15 O -ATOM 877 H TYR A 87 13.637 14.474 29.796 1.00 0.00 H -ATOM 878 HH TYR A 87 11.224 14.747 23.040 1.00 0.00 H -ATOM 879 N THR A 88 15.761 12.384 30.703 1.00 25.54 N -ATOM 880 CA THR A 88 16.772 11.723 31.518 1.00 26.62 C -ATOM 881 C THR A 88 16.202 10.360 31.911 1.00 28.52 C -ATOM 882 O THR A 88 16.936 9.392 32.078 1.00 31.92 O -ATOM 883 CB THR A 88 17.092 12.540 32.786 1.00 26.47 C -ATOM 884 OG1 THR A 88 17.819 13.717 32.420 1.00 23.26 O -ATOM 885 CG2 THR A 88 17.923 11.728 33.762 1.00 26.61 C -ATOM 886 H THR A 88 15.124 12.999 31.119 1.00 0.00 H -ATOM 887 HG1 THR A 88 18.595 13.492 31.906 1.00 0.00 H -ATOM 888 N ASN A 89 14.882 10.307 32.052 1.00 27.48 N -ATOM 889 CA ASN A 89 14.179 9.088 32.404 1.00 27.46 C -ATOM 890 C ASN A 89 14.134 8.132 31.204 1.00 29.57 C -ATOM 891 O ASN A 89 14.090 6.908 31.375 1.00 28.97 O -ATOM 892 CB ASN A 89 12.761 9.437 32.859 1.00 24.91 C -ATOM 893 CG ASN A 89 11.923 8.207 33.172 1.00 29.96 C -ATOM 894 OD1 ASN A 89 10.934 7.930 32.488 1.00 30.76 O -ATOM 895 ND2 ASN A 89 12.303 7.471 34.216 1.00 24.19 N -ATOM 896 H ASN A 89 14.359 11.120 31.905 1.00 0.00 H -ATOM 897 HD21 ASN A 89 13.089 7.748 34.729 1.00 0.00 H -ATOM 898 HD22 ASN A 89 11.769 6.676 34.429 1.00 0.00 H -ATOM 899 N ALA A 90 14.147 8.703 29.997 1.00 25.23 N -ATOM 900 CA ALA A 90 14.101 7.933 28.749 1.00 23.60 C -ATOM 901 C ALA A 90 14.383 8.808 27.525 1.00 24.12 C -ATOM 902 O ALA A 90 14.014 9.989 27.485 1.00 22.49 O -ATOM 903 CB ALA A 90 12.741 7.250 28.595 1.00 18.54 C -ATOM 904 H ALA A 90 14.173 9.683 29.936 1.00 0.00 H -ATOM 905 N SER A 91 15.014 8.211 26.517 1.00 23.67 N -ATOM 906 CA SER A 91 15.336 8.934 25.296 1.00 24.58 C -ATOM 907 C SER A 91 14.084 9.509 24.656 1.00 25.67 C -ATOM 908 O SER A 91 14.094 10.650 24.217 1.00 31.58 O -ATOM 909 CB SER A 91 16.091 8.038 24.307 1.00 26.28 C -ATOM 910 OG SER A 91 15.319 6.932 23.883 1.00 26.16 O -ATOM 911 H SER A 91 15.274 7.268 26.600 1.00 0.00 H -ATOM 912 HG SER A 91 15.813 6.420 23.241 1.00 0.00 H -ATOM 913 N ASP A 92 13.008 8.724 24.632 1.00 25.09 N -ATOM 914 CA ASP A 92 11.718 9.138 24.068 1.00 22.16 C -ATOM 915 C ASP A 92 11.829 9.668 22.636 1.00 20.15 C -ATOM 916 O ASP A 92 11.093 10.565 22.235 1.00 24.60 O -ATOM 917 CB ASP A 92 11.056 10.185 24.985 1.00 26.10 C -ATOM 918 CG ASP A 92 9.635 10.546 24.556 1.00 32.71 C -ATOM 919 OD1 ASP A 92 9.441 11.599 23.907 1.00 38.58 O -ATOM 920 OD2 ASP A 92 8.704 9.792 24.893 1.00 37.78 O -ATOM 921 H ASP A 92 13.099 7.829 25.010 1.00 0.00 H -ATOM 922 N GLY A 93 12.739 9.102 21.855 1.00 17.61 N -ATOM 923 CA GLY A 93 12.899 9.552 20.484 1.00 19.76 C -ATOM 924 C GLY A 93 14.223 10.252 20.272 1.00 24.89 C -ATOM 925 O GLY A 93 14.586 10.609 19.154 1.00 27.79 O -ATOM 926 H GLY A 93 13.314 8.389 22.194 1.00 0.00 H -ATOM 927 N LEU A 94 14.928 10.499 21.367 1.00 26.51 N -ATOM 928 CA LEU A 94 16.225 11.139 21.292 1.00 24.95 C -ATOM 929 C LEU A 94 17.203 10.067 20.868 1.00 29.05 C -ATOM 930 O LEU A 94 16.892 8.874 20.912 1.00 25.54 O -ATOM 931 CB LEU A 94 16.635 11.676 22.658 1.00 21.47 C -ATOM 932 CG LEU A 94 16.811 13.185 22.785 1.00 18.22 C -ATOM 933 CD1 LEU A 94 15.509 13.899 22.444 1.00 4.91 C -ATOM 934 CD2 LEU A 94 17.275 13.504 24.199 1.00 10.65 C -ATOM 935 H LEU A 94 14.564 10.236 22.235 1.00 0.00 H -ATOM 936 N CYS A 95 18.387 10.498 20.453 1.00 33.00 N -ATOM 937 CA CYS A 95 19.430 9.573 20.036 1.00 28.37 C -ATOM 938 C CYS A 95 19.909 8.784 21.250 1.00 24.09 C -ATOM 939 O CYS A 95 20.396 7.666 21.121 1.00 32.24 O -ATOM 940 CB CYS A 95 20.588 10.346 19.392 1.00 30.42 C -ATOM 941 SG CYS A 95 21.250 11.709 20.403 1.00 37.48 S -ATOM 942 H CYS A 95 18.562 11.458 20.440 1.00 0.00 H -ATOM 943 N THR A 96 19.692 9.345 22.437 1.00 24.83 N -ATOM 944 CA THR A 96 20.105 8.705 23.682 1.00 21.38 C -ATOM 945 C THR A 96 19.472 9.380 24.896 1.00 23.80 C -ATOM 946 O THR A 96 18.900 10.466 24.794 1.00 26.08 O -ATOM 947 CB THR A 96 21.632 8.754 23.834 1.00 23.20 C -ATOM 948 OG1 THR A 96 22.038 7.965 24.963 1.00 22.34 O -ATOM 949 CG2 THR A 96 22.102 10.204 24.009 1.00 18.03 C -ATOM 950 H THR A 96 19.247 10.214 22.485 1.00 0.00 H -ATOM 951 HG1 THR A 96 21.815 8.403 25.790 1.00 0.00 H -ATOM 952 N ARG A 97 19.603 8.734 26.050 1.00 22.91 N -ATOM 953 CA ARG A 97 19.056 9.239 27.306 1.00 23.85 C -ATOM 954 C ARG A 97 19.983 10.286 27.948 1.00 26.93 C -ATOM 955 O ARG A 97 21.206 10.182 27.888 1.00 27.90 O -ATOM 956 CB ARG A 97 18.851 8.067 28.263 1.00 22.30 C -ATOM 957 CG ARG A 97 17.806 8.287 29.335 1.00 26.10 C -ATOM 958 CD ARG A 97 17.893 7.198 30.397 1.00 27.83 C -ATOM 959 NE ARG A 97 19.145 7.280 31.152 1.00 31.48 N -ATOM 960 CZ ARG A 97 20.136 6.401 31.054 1.00 33.48 C -ATOM 961 NH1 ARG A 97 21.241 6.562 31.769 1.00 32.28 N -ATOM 962 NH2 ARG A 97 20.014 5.349 30.251 1.00 36.73 N -ATOM 963 H ARG A 97 20.100 7.887 26.063 1.00 0.00 H -ATOM 964 HE ARG A 97 19.266 8.029 31.770 1.00 0.00 H -ATOM 965 HH11 ARG A 97 21.343 7.342 32.384 1.00 0.00 H -ATOM 966 HH12 ARG A 97 21.981 5.897 31.679 1.00 0.00 H -ATOM 967 HH21 ARG A 97 19.175 5.223 29.724 1.00 0.00 H -ATOM 968 HH22 ARG A 97 20.755 4.683 30.171 1.00 0.00 H -ATOM 969 N LEU A 98 19.395 11.304 28.559 1.00 30.73 N -ATOM 970 CA LEU A 98 20.180 12.347 29.199 1.00 29.64 C -ATOM 971 C LEU A 98 20.631 11.845 30.549 1.00 33.35 C -ATOM 972 O LEU A 98 20.037 12.174 31.570 1.00 46.97 O -ATOM 973 CB LEU A 98 19.341 13.608 29.368 1.00 19.62 C -ATOM 974 CG LEU A 98 18.745 14.124 28.068 1.00 20.86 C -ATOM 975 CD1 LEU A 98 18.004 15.417 28.322 1.00 22.31 C -ATOM 976 CD2 LEU A 98 19.846 14.325 27.054 1.00 18.09 C -ATOM 977 H LEU A 98 18.422 11.356 28.562 1.00 0.00 H -ATOM 978 N SER A 99 21.702 11.072 30.564 1.00 30.31 N -ATOM 979 CA SER A 99 22.200 10.520 31.813 1.00 34.86 C -ATOM 980 C SER A 99 22.563 11.543 32.887 1.00 34.96 C -ATOM 981 O SER A 99 21.817 11.740 33.849 1.00 35.29 O -ATOM 982 CB SER A 99 23.398 9.598 31.556 1.00 38.51 C -ATOM 983 OG SER A 99 24.559 10.333 31.206 1.00 41.85 O -ATOM 984 H SER A 99 22.169 10.870 29.732 1.00 0.00 H -ATOM 985 HG SER A 99 24.398 10.870 30.432 1.00 0.00 H -ATOM 986 N ARG A 100 23.679 12.230 32.686 1.00 37.83 N -ATOM 987 CA ARG A 100 24.173 13.193 33.660 1.00 40.54 C -ATOM 988 C ARG A 100 24.632 14.495 32.993 1.00 39.28 C -ATOM 989 O ARG A 100 25.014 14.500 31.813 1.00 37.71 O -ATOM 990 CB ARG A 100 25.337 12.543 34.408 1.00 39.65 C -ATOM 991 CG ARG A 100 25.867 13.287 35.605 1.00 47.85 C -ATOM 992 CD ARG A 100 27.303 12.861 35.830 1.00 58.81 C -ATOM 993 NE ARG A 100 28.105 13.150 34.643 1.00 65.41 N -ATOM 994 CZ ARG A 100 28.897 12.277 34.023 1.00 66.31 C -ATOM 995 NH1 ARG A 100 29.018 11.030 34.470 1.00 62.76 N -ATOM 996 NH2 ARG A 100 29.556 12.653 32.933 1.00 68.72 N -ATOM 997 H ARG A 100 24.196 12.117 31.863 1.00 0.00 H -ATOM 998 HE ARG A 100 28.041 14.047 34.255 1.00 0.00 H -ATOM 999 HH11 ARG A 100 28.515 10.724 35.279 1.00 0.00 H -ATOM 1000 HH12 ARG A 100 29.631 10.399 33.992 1.00 0.00 H -ATOM 1001 HH21 ARG A 100 29.460 13.589 32.593 1.00 0.00 H -ATOM 1002 HH22 ARG A 100 30.154 12.010 32.458 1.00 0.00 H -ATOM 1003 N PRO A 101 24.523 15.632 33.718 1.00 38.22 N -ATOM 1004 CA PRO A 101 24.937 16.933 33.183 1.00 35.60 C -ATOM 1005 C PRO A 101 26.444 17.022 32.956 1.00 33.04 C -ATOM 1006 O PRO A 101 27.229 16.383 33.654 1.00 32.64 O -ATOM 1007 CB PRO A 101 24.458 17.908 34.261 1.00 35.85 C -ATOM 1008 CG PRO A 101 23.228 17.248 34.774 1.00 35.64 C -ATOM 1009 CD PRO A 101 23.708 15.820 34.931 1.00 39.54 C -ATOM 1010 N CYS A 102 26.827 17.833 31.978 1.00 30.25 N -ATOM 1011 CA CYS A 102 28.218 18.032 31.610 1.00 30.51 C -ATOM 1012 C CYS A 102 29.048 18.475 32.806 1.00 34.38 C -ATOM 1013 O CYS A 102 28.564 19.208 33.672 1.00 36.53 O -ATOM 1014 CB CYS A 102 28.305 19.067 30.499 1.00 22.30 C -ATOM 1015 SG CYS A 102 29.960 19.386 29.935 1.00 25.02 S -ATOM 1016 H CYS A 102 26.146 18.363 31.533 1.00 0.00 H -ATOM 1017 N GLN A 103 30.299 18.023 32.839 1.00 37.96 N -ATOM 1018 CA GLN A 103 31.215 18.331 33.936 1.00 42.24 C -ATOM 1019 C GLN A 103 32.507 18.978 33.418 1.00 40.69 C -ATOM 1020 O GLN A 103 32.891 18.779 32.261 1.00 37.32 O -ATOM 1021 CB GLN A 103 31.588 17.037 34.688 1.00 46.98 C -ATOM 1022 CG GLN A 103 30.429 16.136 35.126 1.00 50.87 C -ATOM 1023 CD GLN A 103 29.774 16.572 36.427 1.00 57.15 C -ATOM 1024 OE1 GLN A 103 30.453 16.924 37.395 1.00 58.44 O -ATOM 1025 NE2 GLN A 103 28.444 16.524 36.463 1.00 59.96 N -ATOM 1026 H GLN A 103 30.620 17.481 32.090 1.00 0.00 H -ATOM 1027 HE21 GLN A 103 27.967 16.206 35.668 1.00 0.00 H -ATOM 1028 HE22 GLN A 103 27.989 16.821 37.279 1.00 0.00 H -ATOM 1029 N THR A 104 33.179 19.734 34.287 1.00 40.32 N -ATOM 1030 CA THR A 104 34.446 20.382 33.942 1.00 41.82 C -ATOM 1031 C THR A 104 35.342 20.591 35.176 1.00 42.35 C -ATOM 1032 O THR A 104 36.575 20.746 35.005 1.00 40.71 O -ATOM 1033 CB THR A 104 34.240 21.741 33.246 1.00 38.87 C -ATOM 1034 OG1 THR A 104 33.113 21.679 32.367 1.00 37.57 O -ATOM 1035 CG2 THR A 104 35.453 22.059 32.416 1.00 44.24 C -ATOM 1036 OXT THR A 104 34.809 20.578 36.309 1.00 44.84 O -ATOM 1037 H THR A 104 32.801 19.865 35.183 1.00 0.00 H -ATOM 1038 HG1 THR A 104 33.256 21.001 31.707 1.00 0.00 H -TER 1039 THR A 104 -HETATM 1040 C1 CC1 a 1 19.880 16.184 15.039 1.00 38.73 C -HETATM 1041 N1 CC1 a 1 20.405 17.507 15.190 1.00 40.71 N -HETATM 1042 C2 CC1 a 1 20.062 18.528 14.401 1.00 44.80 C -HETATM 1043 CO CC1 a 1 20.656 19.860 14.728 1.00 44.98 C -HETATM 1044 N2 CC1 a 1 21.306 20.462 13.569 1.00 44.43 N -HETATM 1045 C12 CC1 a 1 22.607 20.838 13.627 1.00 40.87 C -HETATM 1046 C13 CC1 a 1 23.177 21.444 12.362 1.00 41.06 C -HETATM 1047 O4 CC1 a 1 23.334 20.712 14.637 1.00 39.17 O -HETATM 1048 C4 CC1 a 1 19.543 20.769 15.267 1.00 39.98 C -HETATM 1049 C5 CC1 a 1 20.267 22.043 15.567 1.00 43.53 C -HETATM 1050 C6 CC1 a 1 20.215 23.116 14.676 1.00 45.94 C -HETATM 1051 C8 CC1 a 1 20.916 24.301 14.964 1.00 46.35 C -HETATM 1052 P2 CC1 a 1 20.813 25.676 13.757 1.00 50.84 P -HETATM 1053 OR1 CC1 a 1 20.049 26.801 14.361 1.00 45.71 O -HETATM 1054 OR2 CC1 a 1 22.191 26.123 13.419 1.00 48.03 O -HETATM 1055 OR3 CC1 a 1 20.133 25.191 12.527 1.00 48.23 O -HETATM 1056 C10 CC1 a 1 21.679 24.412 16.158 1.00 42.56 C -HETATM 1057 P1 CC1 a 1 22.613 25.944 16.582 1.00 39.98 P -HETATM 1058 OR4 CC1 a 1 23.612 26.239 15.530 1.00 40.75 O -HETATM 1059 OR5 CC1 a 1 21.665 27.088 16.683 1.00 40.62 O -HETATM 1060 OR6 CC1 a 1 23.300 25.748 17.881 1.00 24.82 O -HETATM 1061 C9 CC1 a 1 21.712 23.321 17.038 1.00 45.44 C -HETATM 1062 C7 CC1 a 1 21.012 22.145 16.742 1.00 43.62 C -HETATM 1063 O3 CC1 a 1 19.403 18.407 13.400 1.00 47.26 O -HETATM 1064 C11 CC1 a 1 20.578 15.348 16.144 1.00 37.95 C -HETATM 1065 C30 CC1 a 1 20.193 13.840 16.197 1.00 38.43 C -HETATM 1066 C28 CC1 a 1 19.765 13.311 14.799 1.00 37.55 C -HETATM 1067 C31 CC1 a 1 18.273 13.630 14.437 1.00 40.21 C -HETATM 1068 C19 CC1 a 1 17.648 14.892 15.067 1.00 43.82 C -HETATM 1069 C18 CC1 a 1 16.268 14.855 15.381 1.00 43.07 C -HETATM 1070 C17 CC1 a 1 15.614 15.969 15.962 1.00 44.02 C -HETATM 1071 O5 CC1 a 1 14.264 15.959 16.278 1.00 44.34 O -HETATM 1072 C20 CC1 a 1 13.386 14.827 16.053 1.00 49.68 C -HETATM 1073 C21 CC1 a 1 12.580 14.377 17.307 1.00 51.46 C -HETATM 1074 C22 CC1 a 1 12.741 12.883 17.637 1.00 48.88 C -HETATM 1075 C23 CC1 a 1 11.895 12.507 18.879 1.00 47.81 C -HETATM 1076 C24 CC1 a 1 12.316 13.335 20.107 1.00 54.74 C -HETATM 1077 C25 CC1 a 1 12.215 14.855 19.825 1.00 55.37 C -HETATM 1078 C26 CC1 a 1 12.976 15.256 18.541 1.00 54.98 C -HETATM 1079 C16 CC1 a 1 16.366 17.140 16.235 1.00 41.65 C -HETATM 1080 C15 CC1 a 1 17.739 17.174 15.924 1.00 38.57 C -HETATM 1081 C14 CC1 a 1 18.390 16.080 15.349 1.00 41.48 C -HETATM 1082 C27 CC1 a 1 15.705 18.360 16.862 1.00 41.28 C -HETATM 1083 N3 CC1 a 1 16.312 19.553 16.819 1.00 47.35 N -HETATM 1084 O6 CC1 a 1 14.617 18.220 17.407 1.00 42.43 O -CONECT 1040 1041 1064 1081 -CONECT 1041 1040 1042 -CONECT 1042 1041 1043 1063 -CONECT 1043 1042 1044 1048 -CONECT 1044 1043 1045 -CONECT 1045 1044 1046 1047 -CONECT 1046 1045 -CONECT 1047 1045 -CONECT 1048 1043 1049 -CONECT 1049 1048 1050 1062 -CONECT 1050 1049 1051 -CONECT 1051 1050 1052 1056 -CONECT 1052 1051 1053 1054 1055 -CONECT 1053 1052 -CONECT 1054 1052 -CONECT 1055 1052 -CONECT 1056 1051 1057 1061 -CONECT 1057 1056 1058 1059 1060 -CONECT 1058 1057 -CONECT 1059 1057 -CONECT 1060 1057 -CONECT 1061 1056 1062 -CONECT 1062 1049 1061 -CONECT 1063 1042 -CONECT 1064 1040 1065 -CONECT 1065 1064 1066 -CONECT 1066 1065 1067 -CONECT 1067 1066 1068 -CONECT 1068 1067 1069 1081 -CONECT 1069 1068 1070 -CONECT 1070 1069 1071 1079 -CONECT 1071 1070 1072 -CONECT 1072 1071 1073 -CONECT 1073 1072 1074 1078 -CONECT 1074 1073 1075 -CONECT 1075 1074 1076 -CONECT 1076 1075 1077 -CONECT 1077 1076 1078 -CONECT 1078 1073 1077 -CONECT 1079 1070 1080 1082 -CONECT 1080 1079 1081 -CONECT 1081 1040 1068 1080 -CONECT 1082 1079 1083 1084 -CONECT 1083 1082 -CONECT 1084 1082 -END diff --git a/tests/test_data/mini_system_files_new/3fbp__1__1.A_1.B__1.C/system.pdb b/tests/test_data/mini_system_files_new/3fbp__1__1.A_1.B__1.C/system.pdb deleted file mode 100644 index 13c454146..000000000 --- a/tests/test_data/mini_system_files_new/3fbp__1__1.A_1.B__1.C/system.pdb +++ /dev/null @@ -1,5981 +0,0 @@ -ATOM 1 N PHE A 6 41.868 87.996 -11.996 1.00 75.92 N -ATOM 2 CA PHE A 6 40.883 87.998 -13.080 1.00 76.72 C -ATOM 3 C PHE A 6 40.255 89.372 -12.886 1.00 74.43 C -ATOM 4 O PHE A 6 40.005 90.154 -13.793 1.00 74.72 O -ATOM 5 CB PHE A 6 39.905 86.831 -12.875 1.00 79.36 C -ATOM 6 CG PHE A 6 40.495 85.421 -13.087 1.00 81.24 C -ATOM 7 CD1 PHE A 6 41.717 85.219 -13.722 1.00 81.04 C -ATOM 8 CD2 PHE A 6 39.767 84.317 -12.654 1.00 81.72 C -ATOM 9 CE1 PHE A 6 42.184 83.934 -13.929 1.00 81.67 C -ATOM 10 CE2 PHE A 6 40.245 83.037 -12.869 1.00 80.54 C -ATOM 11 CZ PHE A 6 41.449 82.842 -13.511 1.00 80.83 C -ATOM 12 N ASP A 7 40.014 89.637 -11.610 1.00 71.82 N -ATOM 13 CA ASP A 7 40.035 90.966 -11.020 1.00 71.41 C -ATOM 14 C ASP A 7 41.435 91.414 -11.526 1.00 68.28 C -ATOM 15 O ASP A 7 42.414 90.677 -11.284 1.00 70.23 O -ATOM 16 CB ASP A 7 39.987 90.785 -9.457 1.00 75.41 C -ATOM 17 CG ASP A 7 40.534 89.464 -8.813 1.00 79.32 C -ATOM 18 OD1 ASP A 7 41.327 88.730 -9.434 1.00 82.07 O -ATOM 19 OD2 ASP A 7 40.110 89.099 -7.716 1.00 77.01 O -ATOM 20 H ASP A 7 39.761 88.921 -10.990 1.00 0.00 H -ATOM 21 N THR A 8 41.630 92.408 -12.395 1.00 60.84 N -ATOM 22 CA THR A 8 43.004 92.721 -12.766 1.00 54.79 C -ATOM 23 C THR A 8 43.375 94.155 -12.381 1.00 54.80 C -ATOM 24 O THR A 8 44.549 94.480 -12.137 1.00 55.30 O -ATOM 25 CB THR A 8 43.100 92.334 -14.270 1.00 49.96 C -ATOM 26 OG1 THR A 8 42.870 90.930 -14.272 1.00 44.62 O -ATOM 27 CG2 THR A 8 44.450 92.487 -14.923 1.00 50.07 C -ATOM 28 H THR A 8 40.871 92.792 -12.873 1.00 0.00 H -ATOM 29 HG1 THR A 8 43.728 90.524 -14.117 1.00 0.00 H -ATOM 30 N ASN A 9 42.400 95.065 -12.208 1.00 53.79 N -ATOM 31 CA ASN A 9 42.684 96.332 -11.515 1.00 52.29 C -ATOM 32 C ASN A 9 42.359 95.753 -10.137 1.00 51.20 C -ATOM 33 O ASN A 9 41.234 95.756 -9.609 1.00 56.19 O -ATOM 34 CB ASN A 9 41.699 97.492 -11.849 1.00 53.90 C -ATOM 35 CG ASN A 9 41.799 98.758 -10.968 1.00 54.26 C -ATOM 36 OD1 ASN A 9 42.828 99.444 -10.850 1.00 54.83 O -ATOM 37 ND2 ASN A 9 40.729 99.149 -10.293 1.00 53.58 N -ATOM 38 H ASN A 9 41.477 94.833 -12.422 1.00 0.00 H -ATOM 39 HD21 ASN A 9 40.775 99.987 -9.796 1.00 0.00 H -ATOM 40 HD22 ASN A 9 39.920 98.593 -10.330 1.00 0.00 H -ATOM 41 N ILE A 10 43.384 95.056 -9.674 1.00 43.83 N -ATOM 42 CA ILE A 10 43.270 94.279 -8.471 1.00 37.82 C -ATOM 43 C ILE A 10 43.792 95.235 -7.393 1.00 36.01 C -ATOM 44 O ILE A 10 44.964 95.644 -7.326 1.00 39.01 O -ATOM 45 CB ILE A 10 44.076 92.940 -8.804 1.00 34.02 C -ATOM 46 CG1 ILE A 10 44.034 92.057 -7.573 1.00 28.27 C -ATOM 47 CG2 ILE A 10 45.502 93.226 -9.339 1.00 33.14 C -ATOM 48 CD1 ILE A 10 44.957 90.845 -7.745 1.00 27.59 C -ATOM 49 H ILE A 10 44.254 95.128 -10.125 1.00 0.00 H -ATOM 50 N VAL A 11 42.846 95.749 -6.622 1.00 27.16 N -ATOM 51 CA VAL A 11 43.233 96.705 -5.593 1.00 23.31 C -ATOM 52 C VAL A 11 43.656 95.864 -4.405 1.00 18.16 C -ATOM 53 O VAL A 11 42.789 95.269 -3.758 1.00 24.55 O -ATOM 54 CB VAL A 11 42.038 97.627 -5.207 1.00 25.39 C -ATOM 55 CG1 VAL A 11 42.509 98.749 -4.277 1.00 21.55 C -ATOM 56 CG2 VAL A 11 41.415 98.209 -6.478 1.00 25.87 C -ATOM 57 H VAL A 11 41.917 95.447 -6.712 1.00 0.00 H -ATOM 58 N THR A 12 44.938 95.702 -4.153 1.00 7.21 N -ATOM 59 CA THR A 12 45.351 94.972 -2.985 1.00 2.00 C -ATOM 60 C THR A 12 45.447 95.979 -1.839 1.00 2.67 C -ATOM 61 O THR A 12 45.271 97.161 -2.140 1.00 5.60 O -ATOM 62 CB THR A 12 46.682 94.340 -3.350 1.00 3.23 C -ATOM 63 OG1 THR A 12 47.650 95.377 -3.575 1.00 5.12 O -ATOM 64 CG2 THR A 12 46.560 93.489 -4.571 1.00 2.00 C -ATOM 65 H THR A 12 45.621 96.041 -4.764 1.00 0.00 H -ATOM 66 HG1 THR A 12 48.481 94.870 -3.414 1.00 0.00 H -ATOM 67 N LEU A 13 45.701 95.697 -0.542 1.00 3.06 N -ATOM 68 CA LEU A 13 45.971 96.750 0.468 1.00 3.97 C -ATOM 69 C LEU A 13 47.135 97.640 0.109 1.00 10.25 C -ATOM 70 O LEU A 13 46.978 98.857 0.128 1.00 12.92 O -ATOM 71 CB LEU A 13 46.437 96.333 1.816 1.00 2.00 C -ATOM 72 CG LEU A 13 45.661 96.298 3.082 1.00 5.08 C -ATOM 73 CD1 LEU A 13 46.550 95.436 3.895 1.00 3.89 C -ATOM 74 CD2 LEU A 13 45.488 97.581 3.877 1.00 4.77 C -ATOM 75 H LEU A 13 45.557 94.768 -0.262 1.00 0.00 H -ATOM 76 N THR A 14 48.332 97.090 -0.155 1.00 12.60 N -ATOM 77 CA THR A 14 49.517 97.861 -0.490 1.00 11.22 C -ATOM 78 C THR A 14 49.184 98.845 -1.607 1.00 15.38 C -ATOM 79 O THR A 14 49.480 100.024 -1.446 1.00 17.28 O -ATOM 80 CB THR A 14 50.609 96.943 -0.956 1.00 7.87 C -ATOM 81 OG1 THR A 14 50.619 95.914 -0.008 1.00 9.96 O -ATOM 82 CG2 THR A 14 51.984 97.561 -1.014 1.00 12.40 C -ATOM 83 H THR A 14 48.474 96.128 -0.045 1.00 0.00 H -ATOM 84 HG1 THR A 14 51.206 96.173 0.722 1.00 0.00 H -ATOM 85 N ARG A 15 48.450 98.411 -2.639 1.00 14.62 N -ATOM 86 CA ARG A 15 48.098 99.222 -3.786 1.00 15.91 C -ATOM 87 C ARG A 15 47.476 100.501 -3.254 1.00 18.43 C -ATOM 88 O ARG A 15 47.919 101.626 -3.490 1.00 25.22 O -ATOM 89 CB ARG A 15 47.106 98.414 -4.626 1.00 17.49 C -ATOM 90 CG ARG A 15 47.220 98.261 -6.151 1.00 19.70 C -ATOM 91 CD ARG A 15 46.318 99.219 -6.955 1.00 24.12 C -ATOM 92 NE ARG A 15 46.359 98.897 -8.374 1.00 27.74 N -ATOM 93 CZ ARG A 15 45.570 99.441 -9.324 1.00 32.20 C -ATOM 94 NH1 ARG A 15 44.651 100.394 -9.085 1.00 32.86 N -ATOM 95 NH2 ARG A 15 45.766 99.056 -10.584 1.00 35.11 N -ATOM 96 H ARG A 15 48.077 97.504 -2.606 1.00 0.00 H -ATOM 97 HE ARG A 15 47.008 98.205 -8.643 1.00 0.00 H -ATOM 98 HH11 ARG A 15 44.512 100.751 -8.159 1.00 0.00 H -ATOM 99 HH12 ARG A 15 44.007 100.665 -9.811 1.00 0.00 H -ATOM 100 HH21 ARG A 15 46.555 98.474 -10.812 1.00 0.00 H -ATOM 101 HH22 ARG A 15 45.176 99.379 -11.326 1.00 0.00 H -ATOM 102 N PHE A 16 46.517 100.293 -2.375 1.00 18.34 N -ATOM 103 CA PHE A 16 45.732 101.358 -1.777 1.00 13.89 C -ATOM 104 C PHE A 16 46.576 102.255 -0.917 1.00 10.36 C -ATOM 105 O PHE A 16 46.636 103.453 -1.112 1.00 12.75 O -ATOM 106 CB PHE A 16 44.634 100.688 -0.980 1.00 9.45 C -ATOM 107 CG PHE A 16 43.828 101.630 -0.138 1.00 7.37 C -ATOM 108 CD1 PHE A 16 42.778 102.304 -0.732 1.00 9.67 C -ATOM 109 CD2 PHE A 16 44.138 101.773 1.202 1.00 7.97 C -ATOM 110 CE1 PHE A 16 42.026 103.145 0.045 1.00 11.95 C -ATOM 111 CE2 PHE A 16 43.377 102.619 1.976 1.00 10.90 C -ATOM 112 CZ PHE A 16 42.326 103.300 1.390 1.00 13.19 C -ATOM 113 H PHE A 16 46.339 99.372 -2.101 1.00 0.00 H -ATOM 114 N VAL A 17 47.260 101.646 0.025 1.00 11.43 N -ATOM 115 CA VAL A 17 48.034 102.321 1.038 1.00 12.35 C -ATOM 116 C VAL A 17 49.164 103.104 0.416 1.00 15.18 C -ATOM 117 O VAL A 17 49.582 104.125 0.970 1.00 14.22 O -ATOM 118 CB VAL A 17 48.571 101.265 2.019 1.00 10.83 C -ATOM 119 CG1 VAL A 17 49.502 101.826 3.068 1.00 11.73 C -ATOM 120 CG2 VAL A 17 47.403 100.737 2.783 1.00 10.81 C -ATOM 121 H VAL A 17 47.280 100.673 0.008 1.00 0.00 H -ATOM 122 N MET A 18 49.629 102.621 -0.741 1.00 15.33 N -ATOM 123 CA MET A 18 50.713 103.229 -1.461 1.00 16.89 C -ATOM 124 C MET A 18 50.150 104.453 -2.156 1.00 20.00 C -ATOM 125 O MET A 18 50.669 105.537 -1.867 1.00 24.05 O -ATOM 126 CB MET A 18 51.235 102.214 -2.429 1.00 19.18 C -ATOM 127 CG MET A 18 52.631 102.433 -2.980 1.00 21.76 C -ATOM 128 SD MET A 18 53.193 100.841 -3.629 1.00 25.60 S -ATOM 129 CE MET A 18 52.236 100.775 -5.125 1.00 18.24 C -ATOM 130 H MET A 18 49.191 101.845 -1.136 1.00 0.00 H -ATOM 131 N GLU A 19 49.084 104.414 -2.973 1.00 20.34 N -ATOM 132 CA GLU A 19 48.607 105.630 -3.609 1.00 23.10 C -ATOM 133 C GLU A 19 48.104 106.670 -2.592 1.00 25.05 C -ATOM 134 O GLU A 19 48.001 107.876 -2.892 1.00 24.40 O -ATOM 135 CB GLU A 19 47.483 105.335 -4.609 1.00 28.71 C -ATOM 136 CG GLU A 19 47.666 106.205 -5.897 1.00 39.79 C -ATOM 137 CD GLU A 19 47.800 107.762 -5.857 1.00 43.13 C -ATOM 138 OE1 GLU A 19 46.789 108.436 -5.663 1.00 45.27 O -ATOM 139 OE2 GLU A 19 48.886 108.342 -6.041 1.00 45.48 O -ATOM 140 H GLU A 19 48.652 103.550 -3.157 1.00 0.00 H -ATOM 141 N GLN A 20 47.743 106.311 -1.354 1.00 27.57 N -ATOM 142 CA GLN A 20 47.418 107.354 -0.386 1.00 31.31 C -ATOM 143 C GLN A 20 48.694 108.042 0.116 1.00 32.50 C -ATOM 144 O GLN A 20 48.725 109.278 0.264 1.00 36.63 O -ATOM 145 CB GLN A 20 46.614 106.766 0.793 1.00 32.00 C -ATOM 146 CG GLN A 20 45.132 107.156 0.709 1.00 32.65 C -ATOM 147 CD GLN A 20 44.552 106.959 -0.692 1.00 33.57 C -ATOM 148 OE1 GLN A 20 44.235 107.910 -1.417 1.00 33.09 O -ATOM 149 NE2 GLN A 20 44.492 105.758 -1.246 1.00 34.56 N -ATOM 150 H GLN A 20 47.703 105.357 -1.129 1.00 0.00 H -ATOM 151 HE21 GLN A 20 44.058 105.654 -2.112 1.00 0.00 H -ATOM 152 HE22 GLN A 20 44.873 105.002 -0.747 1.00 0.00 H -ATOM 153 N GLY A 21 49.790 107.281 0.280 1.00 29.19 N -ATOM 154 CA GLY A 21 51.051 107.819 0.759 1.00 21.88 C -ATOM 155 C GLY A 21 51.590 108.848 -0.212 1.00 21.43 C -ATOM 156 O GLY A 21 51.997 109.954 0.175 1.00 19.96 O -ATOM 157 H GLY A 21 49.752 106.315 0.097 1.00 0.00 H -ATOM 158 N ARG A 22 51.554 108.502 -1.487 1.00 18.83 N -ATOM 159 CA ARG A 22 51.984 109.386 -2.533 1.00 21.92 C -ATOM 160 C ARG A 22 51.398 110.793 -2.392 1.00 23.05 C -ATOM 161 O ARG A 22 52.116 111.786 -2.490 1.00 26.55 O -ATOM 162 CB ARG A 22 51.568 108.801 -3.827 1.00 21.82 C -ATOM 163 CG ARG A 22 52.132 107.426 -4.099 1.00 23.52 C -ATOM 164 CD ARG A 22 52.704 107.388 -5.495 1.00 27.16 C -ATOM 165 NE ARG A 22 51.709 107.950 -6.365 1.00 32.07 N -ATOM 166 CZ ARG A 22 51.985 108.696 -7.429 1.00 36.27 C -ATOM 167 NH1 ARG A 22 53.247 108.815 -7.918 1.00 36.55 N -ATOM 168 NH2 ARG A 22 50.924 109.254 -8.006 1.00 36.91 N -ATOM 169 H ARG A 22 51.210 107.611 -1.711 1.00 0.00 H -ATOM 170 HE ARG A 22 50.762 107.753 -6.142 1.00 0.00 H -ATOM 171 HH11 ARG A 22 54.001 108.294 -7.518 1.00 0.00 H -ATOM 172 HH12 ARG A 22 53.429 109.294 -8.787 1.00 0.00 H -ATOM 173 HH21 ARG A 22 50.006 109.088 -7.589 1.00 0.00 H -ATOM 174 HH22 ARG A 22 50.967 109.801 -8.839 1.00 0.00 H -ATOM 175 N LYS A 23 50.121 110.890 -2.034 1.00 21.77 N -ATOM 176 CA LYS A 23 49.420 112.150 -1.874 1.00 22.69 C -ATOM 177 C LYS A 23 49.896 112.929 -0.667 1.00 23.42 C -ATOM 178 O LYS A 23 49.806 114.150 -0.671 1.00 15.42 O -ATOM 179 CB LYS A 23 47.955 111.923 -1.697 1.00 25.49 C -ATOM 180 CG LYS A 23 47.297 111.251 -2.871 1.00 28.54 C -ATOM 181 CD LYS A 23 45.834 111.113 -2.469 1.00 32.84 C -ATOM 182 CE LYS A 23 45.033 110.365 -3.510 1.00 34.70 C -ATOM 183 NZ LYS A 23 45.556 109.018 -3.567 1.00 41.38 N -ATOM 184 H LYS A 23 49.636 110.058 -1.850 1.00 0.00 H -ATOM 185 HZ1 LYS A 23 46.598 108.991 -3.710 1.00 0.00 H -ATOM 186 HZ2 LYS A 23 45.313 108.467 -2.725 1.00 0.00 H -ATOM 187 HZ3 LYS A 23 45.247 108.538 -4.440 1.00 0.00 H -ATOM 188 N ALA A 24 50.380 112.225 0.360 1.00 28.12 N -ATOM 189 CA ALA A 24 50.887 112.811 1.597 1.00 31.70 C -ATOM 190 C ALA A 24 52.335 113.259 1.526 1.00 34.32 C -ATOM 191 O ALA A 24 52.827 113.869 2.485 1.00 33.29 O -ATOM 192 CB ALA A 24 50.827 111.825 2.761 1.00 32.31 C -ATOM 193 H ALA A 24 50.396 111.250 0.287 1.00 0.00 H -ATOM 194 N ARG A 25 53.012 112.915 0.410 1.00 36.29 N -ATOM 195 CA ARG A 25 54.423 113.195 0.134 1.00 35.97 C -ATOM 196 C ARG A 25 55.280 112.506 1.169 1.00 33.26 C -ATOM 197 O ARG A 25 56.044 113.075 1.950 1.00 33.86 O -ATOM 198 CB ARG A 25 54.706 114.717 0.138 1.00 41.57 C -ATOM 199 CG ARG A 25 53.918 115.539 -0.891 1.00 47.01 C -ATOM 200 CD ARG A 25 53.692 114.708 -2.152 1.00 52.54 C -ATOM 201 NE ARG A 25 54.043 115.356 -3.394 1.00 55.49 N -ATOM 202 CZ ARG A 25 55.313 115.484 -3.789 1.00 60.07 C -ATOM 203 NH1 ARG A 25 56.340 115.139 -2.976 1.00 62.59 N -ATOM 204 NH2 ARG A 25 55.526 116.037 -4.997 1.00 63.34 N -ATOM 205 H ARG A 25 52.504 112.415 -0.263 1.00 0.00 H -ATOM 206 HE ARG A 25 53.300 115.784 -3.879 1.00 0.00 H -ATOM 207 HH11 ARG A 25 56.193 114.824 -2.038 1.00 0.00 H -ATOM 208 HH12 ARG A 25 57.320 115.360 -3.157 1.00 0.00 H -ATOM 209 HH21 ARG A 25 54.783 116.458 -5.521 1.00 0.00 H -ATOM 210 HH22 ARG A 25 56.457 116.259 -5.307 1.00 0.00 H -ATOM 211 N GLY A 26 55.061 111.201 1.098 1.00 34.23 N -ATOM 212 CA GLY A 26 55.590 110.275 2.064 1.00 32.49 C -ATOM 213 C GLY A 26 57.004 109.789 1.887 1.00 32.64 C -ATOM 214 O GLY A 26 57.769 110.224 1.026 1.00 33.32 O -ATOM 215 H GLY A 26 54.510 110.859 0.364 1.00 0.00 H -ATOM 216 N THR A 27 57.294 108.823 2.751 1.00 34.79 N -ATOM 217 CA THR A 27 58.581 108.171 2.892 1.00 34.78 C -ATOM 218 C THR A 27 58.553 106.649 2.741 1.00 31.90 C -ATOM 219 O THR A 27 59.597 105.991 2.621 1.00 34.59 O -ATOM 220 CB THR A 27 59.147 108.572 4.277 1.00 34.11 C -ATOM 221 OG1 THR A 27 58.071 108.711 5.231 1.00 29.99 O -ATOM 222 CG2 THR A 27 59.905 109.894 4.160 1.00 35.74 C -ATOM 223 H THR A 27 56.633 108.571 3.422 1.00 0.00 H -ATOM 224 HG1 THR A 27 57.829 109.648 5.216 1.00 0.00 H -ATOM 225 N GLY A 28 57.353 106.054 2.755 1.00 27.62 N -ATOM 226 CA GLY A 28 57.234 104.610 2.656 1.00 22.95 C -ATOM 227 C GLY A 28 56.856 103.894 3.963 1.00 18.77 C -ATOM 228 O GLY A 28 55.961 103.055 3.908 1.00 18.80 O -ATOM 229 H GLY A 28 56.534 106.580 2.796 1.00 0.00 H -ATOM 230 N GLU A 29 57.422 104.187 5.147 1.00 13.75 N -ATOM 231 CA GLU A 29 57.162 103.417 6.364 1.00 8.83 C -ATOM 232 C GLU A 29 55.793 102.900 6.701 1.00 5.72 C -ATOM 233 O GLU A 29 55.671 101.829 7.262 1.00 4.48 O -ATOM 234 CB GLU A 29 57.576 104.168 7.552 1.00 9.20 C -ATOM 235 CG GLU A 29 59.044 104.199 7.629 1.00 10.55 C -ATOM 236 CD GLU A 29 59.405 105.617 7.915 1.00 16.62 C -ATOM 237 OE1 GLU A 29 59.233 106.431 7.004 1.00 19.88 O -ATOM 238 OE2 GLU A 29 59.793 105.971 9.040 1.00 14.03 O -ATOM 239 H GLU A 29 58.106 104.894 5.209 1.00 0.00 H -ATOM 240 N MET A 30 54.740 103.616 6.347 1.00 10.24 N -ATOM 241 CA MET A 30 53.358 103.214 6.589 1.00 6.19 C -ATOM 242 C MET A 30 53.102 101.955 5.795 1.00 5.95 C -ATOM 243 O MET A 30 52.716 100.937 6.348 1.00 9.85 O -ATOM 244 CB MET A 30 52.376 104.264 6.125 1.00 6.52 C -ATOM 245 CG MET A 30 50.990 103.822 6.495 1.00 7.67 C -ATOM 246 SD MET A 30 50.914 103.589 8.290 1.00 6.37 S -ATOM 247 CE MET A 30 49.679 104.875 8.394 1.00 10.59 C -ATOM 248 H MET A 30 54.918 104.439 5.858 1.00 0.00 H -ATOM 249 N THR A 31 53.360 102.022 4.503 1.00 2.00 N -ATOM 250 CA THR A 31 53.213 100.894 3.615 1.00 6.72 C -ATOM 251 C THR A 31 54.069 99.690 3.963 1.00 7.96 C -ATOM 252 O THR A 31 53.622 98.551 3.947 1.00 16.86 O -ATOM 253 CB THR A 31 53.588 101.417 2.268 1.00 11.28 C -ATOM 254 OG1 THR A 31 52.801 102.621 2.134 1.00 18.20 O -ATOM 255 CG2 THR A 31 53.460 100.337 1.210 1.00 10.03 C -ATOM 256 H THR A 31 53.656 102.863 4.108 1.00 0.00 H -ATOM 257 HG1 THR A 31 51.903 102.426 1.849 1.00 0.00 H -ATOM 258 N GLN A 32 55.289 99.890 4.356 1.00 12.36 N -ATOM 259 CA GLN A 32 56.150 98.796 4.723 1.00 14.44 C -ATOM 260 C GLN A 32 55.579 98.147 5.942 1.00 7.48 C -ATOM 261 O GLN A 32 55.569 96.934 6.064 1.00 10.65 O -ATOM 262 CB GLN A 32 57.533 99.294 5.043 1.00 18.83 C -ATOM 263 CG GLN A 32 58.138 99.967 3.828 1.00 25.13 C -ATOM 264 CD GLN A 32 59.325 100.828 4.209 1.00 28.76 C -ATOM 265 OE1 GLN A 32 59.960 100.592 5.241 1.00 32.67 O -ATOM 266 NE2 GLN A 32 59.663 101.815 3.377 1.00 29.50 N -ATOM 267 H GLN A 32 55.620 100.811 4.430 1.00 0.00 H -ATOM 268 HE21 GLN A 32 60.401 102.387 3.681 1.00 0.00 H -ATOM 269 HE22 GLN A 32 59.186 101.937 2.536 1.00 0.00 H -ATOM 270 N LEU A 33 55.084 99.000 6.802 1.00 7.19 N -ATOM 271 CA LEU A 33 54.559 98.575 8.050 1.00 4.77 C -ATOM 272 C LEU A 33 53.368 97.745 7.756 1.00 4.95 C -ATOM 273 O LEU A 33 53.385 96.582 8.111 1.00 5.35 O -ATOM 274 CB LEU A 33 54.203 99.766 8.827 1.00 2.00 C -ATOM 275 CG LEU A 33 53.852 99.660 10.251 1.00 4.98 C -ATOM 276 CD1 LEU A 33 53.892 101.117 10.779 1.00 5.85 C -ATOM 277 CD2 LEU A 33 52.492 98.959 10.467 1.00 6.12 C -ATOM 278 H LEU A 33 55.104 99.963 6.617 1.00 0.00 H -ATOM 279 N LEU A 34 52.339 98.286 7.124 1.00 6.67 N -ATOM 280 CA LEU A 34 51.100 97.550 6.928 1.00 7.34 C -ATOM 281 C LEU A 34 51.392 96.313 6.146 1.00 5.99 C -ATOM 282 O LEU A 34 50.824 95.290 6.483 1.00 9.49 O -ATOM 283 CB LEU A 34 50.062 98.342 6.191 1.00 3.88 C -ATOM 284 CG LEU A 34 49.440 99.452 6.985 1.00 2.00 C -ATOM 285 CD1 LEU A 34 48.443 100.001 6.045 1.00 2.00 C -ATOM 286 CD2 LEU A 34 48.724 99.051 8.261 1.00 2.00 C -ATOM 287 H LEU A 34 52.417 99.196 6.788 1.00 0.00 H -ATOM 288 N ASN A 35 52.314 96.354 5.203 1.00 3.24 N -ATOM 289 CA ASN A 35 52.751 95.149 4.556 1.00 4.91 C -ATOM 290 C ASN A 35 53.194 94.135 5.588 1.00 5.06 C -ATOM 291 O ASN A 35 52.717 93.006 5.596 1.00 8.68 O -ATOM 292 CB ASN A 35 53.911 95.393 3.669 1.00 7.55 C -ATOM 293 CG ASN A 35 53.444 95.078 2.286 1.00 10.90 C -ATOM 294 OD1 ASN A 35 52.821 95.894 1.616 1.00 13.59 O -ATOM 295 ND2 ASN A 35 53.692 93.864 1.803 1.00 15.22 N -ATOM 296 H ASN A 35 52.701 97.212 4.943 1.00 0.00 H -ATOM 297 HD21 ASN A 35 53.306 93.663 0.930 1.00 0.00 H -ATOM 298 HD22 ASN A 35 54.211 93.235 2.348 1.00 0.00 H -ATOM 299 N SER A 36 54.050 94.511 6.506 1.00 6.82 N -ATOM 300 CA SER A 36 54.493 93.624 7.558 1.00 8.61 C -ATOM 301 C SER A 36 53.325 93.164 8.398 1.00 5.36 C -ATOM 302 O SER A 36 53.252 91.981 8.704 1.00 7.42 O -ATOM 303 CB SER A 36 55.488 94.345 8.419 1.00 4.55 C -ATOM 304 OG SER A 36 56.390 94.907 7.501 1.00 6.49 O -ATOM 305 H SER A 36 54.455 95.406 6.491 1.00 0.00 H -ATOM 306 HG SER A 36 56.696 95.728 7.895 1.00 0.00 H -ATOM 307 N LEU A 37 52.391 94.057 8.700 1.00 5.98 N -ATOM 308 CA LEU A 37 51.259 93.733 9.517 1.00 7.22 C -ATOM 309 C LEU A 37 50.475 92.627 8.836 1.00 8.94 C -ATOM 310 O LEU A 37 50.346 91.541 9.396 1.00 18.18 O -ATOM 311 CB LEU A 37 50.425 94.942 9.679 1.00 6.83 C -ATOM 312 CG LEU A 37 49.265 94.784 10.624 1.00 6.44 C -ATOM 313 CD1 LEU A 37 49.705 94.736 12.088 1.00 4.18 C -ATOM 314 CD2 LEU A 37 48.385 95.999 10.417 1.00 5.18 C -ATOM 315 H LEU A 37 52.465 94.948 8.310 1.00 0.00 H -ATOM 316 N CYS A 38 50.005 92.791 7.625 1.00 6.95 N -ATOM 317 CA CYS A 38 49.351 91.738 6.909 1.00 8.06 C -ATOM 318 C CYS A 38 49.985 90.359 6.876 1.00 10.52 C -ATOM 319 O CYS A 38 49.256 89.375 6.927 1.00 17.20 O -ATOM 320 CB CYS A 38 49.164 92.194 5.519 1.00 11.44 C -ATOM 321 SG CYS A 38 47.964 93.520 5.630 1.00 13.09 S -ATOM 322 H CYS A 38 50.098 93.670 7.203 1.00 0.00 H -ATOM 323 N THR A 39 51.301 90.190 6.784 1.00 12.96 N -ATOM 324 CA THR A 39 51.930 88.882 6.743 1.00 6.51 C -ATOM 325 C THR A 39 51.653 88.301 8.110 1.00 8.16 C -ATOM 326 O THR A 39 51.241 87.156 8.111 1.00 13.21 O -ATOM 327 CB THR A 39 53.447 89.091 6.389 1.00 5.86 C -ATOM 328 OG1 THR A 39 53.350 89.443 5.018 1.00 8.00 O -ATOM 329 CG2 THR A 39 54.415 87.931 6.521 1.00 2.00 C -ATOM 330 H THR A 39 51.884 90.981 6.761 1.00 0.00 H -ATOM 331 HG1 THR A 39 53.982 90.149 4.812 1.00 0.00 H -ATOM 332 N ALA A 40 51.707 88.991 9.250 1.00 7.53 N -ATOM 333 CA ALA A 40 51.369 88.398 10.528 1.00 6.32 C -ATOM 334 C ALA A 40 49.892 87.985 10.467 1.00 10.81 C -ATOM 335 O ALA A 40 49.541 86.870 10.875 1.00 9.13 O -ATOM 336 CB ALA A 40 51.556 89.405 11.629 1.00 5.02 C -ATOM 337 H ALA A 40 51.951 89.942 9.221 1.00 0.00 H -ATOM 338 N VAL A 41 49.026 88.803 9.842 1.00 9.25 N -ATOM 339 CA VAL A 41 47.603 88.500 9.781 1.00 5.63 C -ATOM 340 C VAL A 41 47.329 87.277 8.896 1.00 9.92 C -ATOM 341 O VAL A 41 46.504 86.426 9.259 1.00 11.02 O -ATOM 342 CB VAL A 41 46.829 89.735 9.277 1.00 2.00 C -ATOM 343 CG1 VAL A 41 45.346 89.506 9.134 1.00 2.00 C -ATOM 344 CG2 VAL A 41 46.950 90.784 10.312 1.00 2.00 C -ATOM 345 H VAL A 41 49.390 89.618 9.433 1.00 0.00 H -ATOM 346 N LYS A 42 48.013 87.065 7.780 1.00 6.16 N -ATOM 347 CA LYS A 42 47.756 85.883 6.979 1.00 5.97 C -ATOM 348 C LYS A 42 48.182 84.640 7.782 1.00 5.24 C -ATOM 349 O LYS A 42 47.473 83.643 7.949 1.00 9.60 O -ATOM 350 CB LYS A 42 48.534 86.037 5.658 1.00 6.96 C -ATOM 351 CG LYS A 42 48.169 87.250 4.776 1.00 8.97 C -ATOM 352 CD LYS A 42 48.651 87.098 3.314 1.00 9.69 C -ATOM 353 CE LYS A 42 49.754 88.029 2.755 1.00 9.22 C -ATOM 354 NZ LYS A 42 50.978 87.289 2.517 1.00 13.76 N -ATOM 355 H LYS A 42 48.716 87.691 7.525 1.00 0.00 H -ATOM 356 HZ1 LYS A 42 50.877 86.507 1.843 1.00 0.00 H -ATOM 357 HZ2 LYS A 42 51.774 87.884 2.171 1.00 0.00 H -ATOM 358 HZ3 LYS A 42 51.359 86.861 3.382 1.00 0.00 H -ATOM 359 N ALA A 43 49.316 84.712 8.441 1.00 5.26 N -ATOM 360 CA ALA A 43 49.803 83.568 9.147 1.00 5.19 C -ATOM 361 C ALA A 43 48.918 83.351 10.361 1.00 7.28 C -ATOM 362 O ALA A 43 48.628 82.204 10.712 1.00 9.80 O -ATOM 363 CB ALA A 43 51.247 83.827 9.536 1.00 2.84 C -ATOM 364 H ALA A 43 49.840 85.539 8.450 1.00 0.00 H -ATOM 365 N ILE A 44 48.363 84.398 10.973 1.00 8.56 N -ATOM 366 CA ILE A 44 47.526 84.168 12.143 1.00 9.41 C -ATOM 367 C ILE A 44 46.216 83.598 11.643 1.00 11.91 C -ATOM 368 O ILE A 44 45.798 82.571 12.174 1.00 17.69 O -ATOM 369 CB ILE A 44 47.290 85.479 12.950 1.00 6.70 C -ATOM 370 CG1 ILE A 44 48.633 85.886 13.505 1.00 2.00 C -ATOM 371 CG2 ILE A 44 46.350 85.300 14.140 1.00 3.17 C -ATOM 372 CD1 ILE A 44 48.718 87.283 14.075 1.00 2.27 C -ATOM 373 H ILE A 44 48.529 85.306 10.659 1.00 0.00 H -ATOM 374 N SER A 45 45.623 84.139 10.584 1.00 9.84 N -ATOM 375 CA SER A 45 44.383 83.637 10.028 1.00 7.95 C -ATOM 376 C SER A 45 44.551 82.173 9.802 1.00 8.98 C -ATOM 377 O SER A 45 43.700 81.413 10.248 1.00 10.38 O -ATOM 378 CB SER A 45 44.059 84.233 8.692 1.00 10.44 C -ATOM 379 OG SER A 45 42.779 83.827 8.218 1.00 13.77 O -ATOM 380 H SER A 45 46.109 84.837 10.107 1.00 0.00 H -ATOM 381 HG SER A 45 42.785 82.866 8.202 1.00 0.00 H -ATOM 382 N THR A 46 45.626 81.754 9.152 1.00 11.53 N -ATOM 383 CA THR A 46 45.835 80.345 8.945 1.00 12.23 C -ATOM 384 C THR A 46 46.026 79.613 10.268 1.00 10.95 C -ATOM 385 O THR A 46 45.376 78.581 10.401 1.00 13.23 O -ATOM 386 CB THR A 46 47.016 80.251 7.982 1.00 11.12 C -ATOM 387 OG1 THR A 46 46.507 80.745 6.744 1.00 14.81 O -ATOM 388 CG2 THR A 46 47.529 78.874 7.739 1.00 6.72 C -ATOM 389 H THR A 46 46.259 82.376 8.736 1.00 0.00 H -ATOM 390 HG1 THR A 46 47.175 80.565 6.036 1.00 0.00 H -ATOM 391 N ALA A 47 46.756 80.090 11.297 1.00 8.81 N -ATOM 392 CA ALA A 47 46.960 79.359 12.556 1.00 9.02 C -ATOM 393 C ALA A 47 45.642 78.948 13.236 1.00 12.75 C -ATOM 394 O ALA A 47 45.436 77.865 13.788 1.00 11.27 O -ATOM 395 CB ALA A 47 47.753 80.247 13.498 1.00 7.77 C -ATOM 396 H ALA A 47 47.170 80.973 11.211 1.00 0.00 H -ATOM 397 N VAL A 48 44.713 79.881 13.086 1.00 9.80 N -ATOM 398 CA VAL A 48 43.398 79.745 13.641 1.00 9.66 C -ATOM 399 C VAL A 48 42.610 78.784 12.757 1.00 10.37 C -ATOM 400 O VAL A 48 42.178 77.767 13.284 1.00 14.05 O -ATOM 401 CB VAL A 48 42.789 81.191 13.733 1.00 8.45 C -ATOM 402 CG1 VAL A 48 41.484 81.212 14.467 1.00 2.43 C -ATOM 403 CG2 VAL A 48 43.694 82.055 14.580 1.00 7.71 C -ATOM 404 H VAL A 48 44.948 80.689 12.578 1.00 0.00 H -ATOM 405 N ARG A 49 42.459 78.995 11.439 1.00 10.85 N -ATOM 406 CA ARG A 49 41.697 78.190 10.450 1.00 9.41 C -ATOM 407 C ARG A 49 41.915 76.666 10.497 1.00 14.00 C -ATOM 408 O ARG A 49 41.172 75.934 9.825 1.00 22.28 O -ATOM 409 CB ARG A 49 42.035 78.811 9.008 1.00 11.11 C -ATOM 410 CG ARG A 49 41.451 78.470 7.598 1.00 12.71 C -ATOM 411 CD ARG A 49 39.917 78.475 7.385 1.00 16.82 C -ATOM 412 NE ARG A 49 39.325 79.793 7.575 1.00 22.02 N -ATOM 413 CZ ARG A 49 38.011 80.077 7.654 1.00 19.46 C -ATOM 414 NH1 ARG A 49 37.063 79.133 7.679 1.00 18.56 N -ATOM 415 NH2 ARG A 49 37.687 81.362 7.779 1.00 20.22 N -ATOM 416 H ARG A 49 42.944 79.767 11.093 1.00 0.00 H -ATOM 417 HE ARG A 49 39.946 80.510 7.840 1.00 0.00 H -ATOM 418 HH11 ARG A 49 37.289 78.160 7.702 1.00 0.00 H -ATOM 419 HH12 ARG A 49 36.099 79.393 7.813 1.00 0.00 H -ATOM 420 HH21 ARG A 49 38.367 82.079 7.937 1.00 0.00 H -ATOM 421 HH22 ARG A 49 36.727 81.647 7.923 1.00 0.00 H -ATOM 422 N LYS A 50 42.902 76.157 11.264 1.00 13.73 N -ATOM 423 CA LYS A 50 43.080 74.750 11.516 1.00 13.84 C -ATOM 424 C LYS A 50 43.689 74.554 12.883 1.00 14.45 C -ATOM 425 O LYS A 50 44.525 73.688 13.112 1.00 10.15 O -ATOM 426 CB LYS A 50 43.972 74.078 10.454 1.00 19.76 C -ATOM 427 CG LYS A 50 45.412 74.521 10.199 1.00 26.91 C -ATOM 428 CD LYS A 50 46.443 73.352 10.256 1.00 32.52 C -ATOM 429 CE LYS A 50 46.507 72.295 9.119 1.00 35.06 C -ATOM 430 NZ LYS A 50 45.516 71.226 9.221 1.00 39.07 N -ATOM 431 H LYS A 50 43.519 76.773 11.712 1.00 0.00 H -ATOM 432 HZ1 LYS A 50 44.541 71.568 9.180 1.00 0.00 H -ATOM 433 HZ2 LYS A 50 45.603 70.551 8.412 1.00 0.00 H -ATOM 434 HZ3 LYS A 50 45.643 70.651 10.073 1.00 0.00 H -ATOM 435 N ALA A 51 43.231 75.362 13.825 1.00 22.47 N -ATOM 436 CA ALA A 51 43.679 75.286 15.214 1.00 30.44 C -ATOM 437 C ALA A 51 42.827 74.175 15.779 1.00 32.77 C -ATOM 438 O ALA A 51 41.592 74.204 15.731 1.00 37.73 O -ATOM 439 CB ALA A 51 43.370 76.551 16.050 1.00 25.93 C -ATOM 440 H ALA A 51 42.477 75.947 13.617 1.00 0.00 H -ATOM 441 N GLY A 52 43.465 73.179 16.353 1.00 37.16 N -ATOM 442 CA GLY A 52 42.732 72.031 16.861 1.00 38.01 C -ATOM 443 C GLY A 52 42.926 71.035 15.751 1.00 37.97 C -ATOM 444 O GLY A 52 42.008 70.727 15.008 1.00 39.75 O -ATOM 445 H GLY A 52 44.441 73.131 16.251 1.00 0.00 H -ATOM 446 N ILE A 53 44.180 70.664 15.622 1.00 36.65 N -ATOM 447 CA ILE A 53 44.810 69.794 14.661 1.00 35.66 C -ATOM 448 C ILE A 53 46.242 70.037 15.212 1.00 38.47 C -ATOM 449 O ILE A 53 46.732 71.179 15.298 1.00 31.67 O -ATOM 450 CB ILE A 53 44.594 70.312 13.149 1.00 36.08 C -ATOM 451 CG1 ILE A 53 43.217 69.937 12.548 1.00 31.05 C -ATOM 452 CG2 ILE A 53 45.661 69.657 12.272 1.00 38.13 C -ATOM 453 CD1 ILE A 53 42.889 70.306 11.090 1.00 26.49 C -ATOM 454 H ILE A 53 44.815 71.064 16.255 1.00 0.00 H -ATOM 455 N ASP A 68 53.922 79.754 27.308 1.00 88.45 N -ATOM 456 CA ASP A 68 54.088 78.317 27.395 1.00 89.73 C -ATOM 457 C ASP A 68 52.760 77.643 27.034 1.00 87.20 C -ATOM 458 O ASP A 68 51.839 78.353 26.585 1.00 84.89 O -ATOM 459 CB ASP A 68 54.541 77.936 28.830 1.00 92.20 C -ATOM 460 CG ASP A 68 53.620 78.499 29.887 1.00 93.38 C -ATOM 461 OD1 ASP A 68 53.605 79.721 30.043 1.00 94.18 O -ATOM 462 OD2 ASP A 68 52.810 77.783 30.467 1.00 94.28 O -ATOM 463 N GLN A 69 52.702 76.323 27.302 1.00 85.04 N -ATOM 464 CA GLN A 69 51.712 75.323 26.868 1.00 83.54 C -ATOM 465 C GLN A 69 50.217 75.575 26.677 1.00 84.14 C -ATOM 466 O GLN A 69 49.770 75.445 25.530 1.00 84.74 O -ATOM 467 CB GLN A 69 51.814 74.063 27.774 1.00 81.42 C -ATOM 468 CG GLN A 69 53.091 73.191 27.684 1.00 77.45 C -ATOM 469 CD GLN A 69 53.341 72.332 26.432 1.00 76.41 C -ATOM 470 OE1 GLN A 69 53.246 72.777 25.279 1.00 74.77 O -ATOM 471 NE2 GLN A 69 53.677 71.058 26.597 1.00 74.97 N -ATOM 472 H GLN A 69 53.370 75.992 27.942 1.00 0.00 H -ATOM 473 HE21 GLN A 69 53.875 70.516 25.807 1.00 0.00 H -ATOM 474 HE22 GLN A 69 53.737 70.710 27.511 1.00 0.00 H -ATOM 475 N VAL A 70 49.452 75.817 27.749 1.00 81.81 N -ATOM 476 CA VAL A 70 48.013 76.083 27.669 1.00 78.44 C -ATOM 477 C VAL A 70 47.595 77.311 26.839 1.00 78.71 C -ATOM 478 O VAL A 70 46.708 77.213 25.988 1.00 76.56 O -ATOM 479 CB VAL A 70 47.480 76.159 29.160 1.00 79.29 C -ATOM 480 CG1 VAL A 70 48.375 77.053 30.020 1.00 79.41 C -ATOM 481 CG2 VAL A 70 46.055 76.734 29.198 1.00 79.85 C -ATOM 482 H VAL A 70 49.875 75.743 28.626 1.00 0.00 H -ATOM 483 N LYS A 71 48.247 78.457 27.109 1.00 77.70 N -ATOM 484 CA LYS A 71 47.920 79.741 26.482 1.00 74.73 C -ATOM 485 C LYS A 71 48.384 79.771 25.022 1.00 73.03 C -ATOM 486 O LYS A 71 47.563 79.834 24.103 1.00 73.25 O -ATOM 487 CB LYS A 71 48.557 80.889 27.320 1.00 74.71 C -ATOM 488 CG LYS A 71 50.048 80.893 27.710 1.00 76.91 C -ATOM 489 CD LYS A 71 50.526 79.981 28.861 1.00 79.00 C -ATOM 490 CE LYS A 71 50.269 80.390 30.342 1.00 80.49 C -ATOM 491 NZ LYS A 71 51.177 79.724 31.283 1.00 79.60 N -ATOM 492 H LYS A 71 49.031 78.378 27.670 1.00 0.00 H -ATOM 493 HZ1 LYS A 71 51.243 78.689 31.145 1.00 0.00 H -ATOM 494 HZ2 LYS A 71 52.165 80.003 31.082 1.00 0.00 H -ATOM 495 HZ3 LYS A 71 50.986 79.942 32.274 1.00 0.00 H -ATOM 496 N LYS A 72 49.707 79.633 24.792 1.00 68.09 N -ATOM 497 CA LYS A 72 50.323 79.540 23.471 1.00 61.70 C -ATOM 498 C LYS A 72 49.903 80.289 22.200 1.00 55.38 C -ATOM 499 O LYS A 72 50.770 80.940 21.608 1.00 52.41 O -ATOM 500 CB LYS A 72 50.376 78.083 23.086 1.00 63.25 C -ATOM 501 CG LYS A 72 51.682 77.388 23.376 1.00 64.66 C -ATOM 502 CD LYS A 72 51.416 76.006 22.808 1.00 67.09 C -ATOM 503 CE LYS A 72 52.475 75.004 23.200 1.00 68.85 C -ATOM 504 NZ LYS A 72 51.849 73.704 23.317 1.00 69.69 N -ATOM 505 H LYS A 72 50.288 79.550 25.566 1.00 0.00 H -ATOM 506 HZ1 LYS A 72 51.044 73.803 23.972 1.00 0.00 H -ATOM 507 HZ2 LYS A 72 51.527 73.356 22.402 1.00 0.00 H -ATOM 508 HZ3 LYS A 72 52.542 73.049 23.743 1.00 0.00 H -ATOM 509 N LEU A 73 48.666 80.227 21.691 1.00 46.22 N -ATOM 510 CA LEU A 73 48.321 80.857 20.421 1.00 35.63 C -ATOM 511 C LEU A 73 48.488 82.371 20.451 1.00 32.64 C -ATOM 512 O LEU A 73 49.148 82.920 19.570 1.00 30.00 O -ATOM 513 CB LEU A 73 46.877 80.477 20.053 1.00 33.81 C -ATOM 514 CG LEU A 73 46.461 80.019 18.630 1.00 30.90 C -ATOM 515 CD1 LEU A 73 46.392 81.196 17.681 1.00 28.12 C -ATOM 516 CD2 LEU A 73 47.441 78.973 18.125 1.00 30.69 C -ATOM 517 H LEU A 73 47.965 79.815 22.241 1.00 0.00 H -ATOM 518 N ASP A 74 47.965 83.053 21.469 1.00 29.48 N -ATOM 519 CA ASP A 74 48.043 84.506 21.570 1.00 26.55 C -ATOM 520 C ASP A 74 49.493 84.902 21.571 1.00 25.25 C -ATOM 521 O ASP A 74 49.908 85.764 20.791 1.00 24.50 O -ATOM 522 CB ASP A 74 47.373 85.038 22.854 1.00 28.02 C -ATOM 523 CG ASP A 74 47.258 84.047 23.996 1.00 28.73 C -ATOM 524 OD1 ASP A 74 48.141 83.199 24.163 1.00 30.92 O -ATOM 525 OD2 ASP A 74 46.233 84.065 24.665 1.00 28.90 O -ATOM 526 H ASP A 74 47.622 82.546 22.239 1.00 0.00 H -ATOM 527 N VAL A 75 50.270 84.169 22.359 1.00 24.60 N -ATOM 528 CA VAL A 75 51.719 84.315 22.396 1.00 28.54 C -ATOM 529 C VAL A 75 52.353 84.191 21.011 1.00 26.01 C -ATOM 530 O VAL A 75 52.892 85.173 20.520 1.00 27.26 O -ATOM 531 CB VAL A 75 52.278 83.252 23.375 1.00 26.12 C -ATOM 532 CG1 VAL A 75 53.783 83.137 23.290 1.00 23.83 C -ATOM 533 CG2 VAL A 75 51.908 83.683 24.792 1.00 28.79 C -ATOM 534 H VAL A 75 49.803 83.610 23.017 1.00 0.00 H -ATOM 535 N LEU A 76 52.217 83.060 20.326 1.00 29.24 N -ATOM 536 CA LEU A 76 52.740 82.817 18.984 1.00 23.54 C -ATOM 537 C LEU A 76 52.501 84.014 18.075 1.00 21.83 C -ATOM 538 O LEU A 76 53.394 84.493 17.373 1.00 22.61 O -ATOM 539 CB LEU A 76 52.048 81.561 18.452 1.00 21.75 C -ATOM 540 CG LEU A 76 52.387 81.018 17.080 1.00 22.18 C -ATOM 541 CD1 LEU A 76 52.490 79.508 17.263 1.00 25.35 C -ATOM 542 CD2 LEU A 76 51.399 81.475 15.999 1.00 19.44 C -ATOM 543 H LEU A 76 51.666 82.361 20.737 1.00 0.00 H -ATOM 544 N SER A 77 51.274 84.505 18.163 1.00 17.51 N -ATOM 545 CA SER A 77 50.853 85.626 17.377 1.00 16.76 C -ATOM 546 C SER A 77 51.549 86.855 17.855 1.00 18.02 C -ATOM 547 O SER A 77 52.062 87.571 17.003 1.00 20.41 O -ATOM 548 CB SER A 77 49.379 85.829 17.496 1.00 17.50 C -ATOM 549 OG SER A 77 48.827 84.548 17.262 1.00 22.00 O -ATOM 550 H SER A 77 50.596 84.062 18.724 1.00 0.00 H -ATOM 551 HG SER A 77 47.897 84.555 17.494 1.00 0.00 H -ATOM 552 N ASN A 78 51.627 87.089 19.172 1.00 14.83 N -ATOM 553 CA ASN A 78 52.281 88.261 19.717 1.00 12.87 C -ATOM 554 C ASN A 78 53.680 88.298 19.119 1.00 14.62 C -ATOM 555 O ASN A 78 53.996 89.193 18.329 1.00 18.27 O -ATOM 556 CB ASN A 78 52.356 88.164 21.231 1.00 12.21 C -ATOM 557 CG ASN A 78 53.055 89.375 21.845 1.00 18.59 C -ATOM 558 OD1 ASN A 78 52.890 90.513 21.390 1.00 21.29 O -ATOM 559 ND2 ASN A 78 53.899 89.227 22.853 1.00 19.93 N -ATOM 560 H ASN A 78 51.334 86.387 19.784 1.00 0.00 H -ATOM 561 HD21 ASN A 78 54.365 90.018 23.216 1.00 0.00 H -ATOM 562 HD22 ASN A 78 54.095 88.323 23.181 1.00 0.00 H -ATOM 563 N ASP A 79 54.479 87.272 19.343 1.00 12.58 N -ATOM 564 CA ASP A 79 55.810 87.167 18.791 1.00 9.86 C -ATOM 565 C ASP A 79 55.778 87.184 17.287 1.00 9.32 C -ATOM 566 O ASP A 79 56.768 87.675 16.752 1.00 11.08 O -ATOM 567 CB ASP A 79 56.452 85.897 19.325 1.00 12.50 C -ATOM 568 CG ASP A 79 56.721 85.967 20.836 1.00 20.04 C -ATOM 569 OD1 ASP A 79 55.961 86.606 21.595 1.00 20.17 O -ATOM 570 OD2 ASP A 79 57.703 85.361 21.278 1.00 23.75 O -ATOM 571 H ASP A 79 54.216 86.583 19.992 1.00 0.00 H -ATOM 572 N LEU A 80 54.765 86.773 16.507 1.00 7.41 N -ATOM 573 CA LEU A 80 54.834 87.020 15.071 1.00 8.69 C -ATOM 574 C LEU A 80 54.526 88.487 14.712 1.00 8.16 C -ATOM 575 O LEU A 80 55.002 88.990 13.686 1.00 3.93 O -ATOM 576 CB LEU A 80 53.863 86.183 14.286 1.00 12.92 C -ATOM 577 CG LEU A 80 54.332 85.740 12.857 1.00 15.58 C -ATOM 578 CD1 LEU A 80 53.313 84.716 12.428 1.00 15.78 C -ATOM 579 CD2 LEU A 80 54.402 86.843 11.786 1.00 14.27 C -ATOM 580 H LEU A 80 53.998 86.311 16.903 1.00 0.00 H -ATOM 581 N VAL A 81 53.769 89.254 15.504 1.00 9.06 N -ATOM 582 CA VAL A 81 53.498 90.634 15.181 1.00 5.94 C -ATOM 583 C VAL A 81 54.737 91.417 15.612 1.00 8.62 C -ATOM 584 O VAL A 81 55.174 92.242 14.805 1.00 13.82 O -ATOM 585 CB VAL A 81 52.257 91.172 15.910 1.00 6.12 C -ATOM 586 CG1 VAL A 81 51.844 92.465 15.250 1.00 7.25 C -ATOM 587 CG2 VAL A 81 51.058 90.267 15.777 1.00 9.73 C -ATOM 588 H VAL A 81 53.423 88.862 16.337 1.00 0.00 H -ATOM 589 N ILE A 82 55.382 91.242 16.783 1.00 4.33 N -ATOM 590 CA ILE A 82 56.565 92.005 17.127 1.00 3.20 C -ATOM 591 C ILE A 82 57.649 91.817 16.076 1.00 9.82 C -ATOM 592 O ILE A 82 58.146 92.790 15.499 1.00 13.03 O -ATOM 593 CB ILE A 82 57.035 91.536 18.487 1.00 2.00 C -ATOM 594 CG1 ILE A 82 56.231 92.279 19.510 1.00 2.92 C -ATOM 595 CG2 ILE A 82 58.512 91.776 18.700 1.00 2.00 C -ATOM 596 CD1 ILE A 82 56.662 91.991 20.981 1.00 2.00 C -ATOM 597 H ILE A 82 55.030 90.587 17.418 1.00 0.00 H -ATOM 598 N ASN A 83 57.999 90.594 15.735 1.00 11.11 N -ATOM 599 CA ASN A 83 59.061 90.335 14.764 1.00 10.08 C -ATOM 600 C ASN A 83 58.747 90.764 13.365 1.00 7.89 C -ATOM 601 O ASN A 83 59.645 91.117 12.598 1.00 10.04 O -ATOM 602 CB ASN A 83 59.416 88.875 14.673 1.00 13.56 C -ATOM 603 CG ASN A 83 59.754 88.303 16.033 1.00 18.52 C -ATOM 604 OD1 ASN A 83 59.995 89.001 17.029 1.00 21.65 O -ATOM 605 ND2 ASN A 83 59.769 86.986 16.092 1.00 20.32 N -ATOM 606 H ASN A 83 57.569 89.831 16.182 1.00 0.00 H -ATOM 607 HD21 ASN A 83 59.884 86.597 16.986 1.00 0.00 H -ATOM 608 HD22 ASN A 83 59.626 86.485 15.269 1.00 0.00 H -ATOM 609 N VAL A 84 57.484 90.718 12.999 1.00 9.33 N -ATOM 610 CA VAL A 84 57.081 91.203 11.702 1.00 12.37 C -ATOM 611 C VAL A 84 57.197 92.737 11.775 1.00 12.86 C -ATOM 612 O VAL A 84 57.810 93.318 10.880 1.00 11.68 O -ATOM 613 CB VAL A 84 55.626 90.636 11.418 1.00 13.02 C -ATOM 614 CG1 VAL A 84 54.524 91.647 11.649 1.00 13.10 C -ATOM 615 CG2 VAL A 84 55.590 90.135 9.999 1.00 13.48 C -ATOM 616 H VAL A 84 56.797 90.346 13.595 1.00 0.00 H -ATOM 617 N LEU A 85 56.770 93.461 12.815 1.00 15.15 N -ATOM 618 CA LEU A 85 56.854 94.924 12.822 1.00 13.82 C -ATOM 619 C LEU A 85 58.282 95.464 12.954 1.00 13.75 C -ATOM 620 O LEU A 85 58.620 96.469 12.323 1.00 16.41 O -ATOM 621 CB LEU A 85 55.946 95.456 13.953 1.00 12.70 C -ATOM 622 CG LEU A 85 54.453 95.260 13.679 1.00 12.84 C -ATOM 623 CD1 LEU A 85 53.641 95.616 14.894 1.00 9.93 C -ATOM 624 CD2 LEU A 85 54.064 96.121 12.493 1.00 10.59 C -ATOM 625 H LEU A 85 56.404 93.015 13.605 1.00 0.00 H -ATOM 626 N LYS A 86 59.171 94.827 13.716 1.00 9.34 N -ATOM 627 CA LYS A 86 60.555 95.248 13.774 1.00 5.97 C -ATOM 628 C LYS A 86 61.253 95.243 12.408 1.00 3.25 C -ATOM 629 O LYS A 86 62.027 96.121 12.071 1.00 2.00 O -ATOM 630 CB LYS A 86 61.312 94.335 14.709 1.00 6.04 C -ATOM 631 CG LYS A 86 60.928 94.379 16.165 1.00 6.26 C -ATOM 632 CD LYS A 86 61.863 93.350 16.704 1.00 9.92 C -ATOM 633 CE LYS A 86 61.989 93.472 18.189 1.00 16.90 C -ATOM 634 NZ LYS A 86 63.328 93.036 18.554 1.00 24.01 N -ATOM 635 H LYS A 86 58.848 94.068 14.248 1.00 0.00 H -ATOM 636 HZ1 LYS A 86 63.515 92.056 18.297 1.00 0.00 H -ATOM 637 HZ2 LYS A 86 64.059 93.648 18.104 1.00 0.00 H -ATOM 638 HZ3 LYS A 86 63.546 93.209 19.559 1.00 0.00 H -ATOM 639 N SER A 87 61.011 94.254 11.573 1.00 7.15 N -ATOM 640 CA SER A 87 61.715 94.125 10.305 1.00 11.62 C -ATOM 641 C SER A 87 61.378 95.216 9.300 1.00 15.45 C -ATOM 642 O SER A 87 62.065 95.367 8.280 1.00 19.36 O -ATOM 643 CB SER A 87 61.403 92.772 9.687 1.00 9.31 C -ATOM 644 OG SER A 87 61.346 91.762 10.702 1.00 17.93 O -ATOM 645 H SER A 87 60.347 93.581 11.818 1.00 0.00 H -ATOM 646 HG SER A 87 60.579 92.006 11.236 1.00 0.00 H -ATOM 647 N SER A 88 60.261 95.930 9.477 1.00 16.17 N -ATOM 648 CA SER A 88 59.926 97.018 8.571 1.00 16.92 C -ATOM 649 C SER A 88 60.718 98.076 9.243 1.00 23.42 C -ATOM 650 O SER A 88 60.688 98.180 10.488 1.00 30.67 O -ATOM 651 CB SER A 88 58.479 97.421 8.621 1.00 18.48 C -ATOM 652 OG SER A 88 57.911 97.411 9.931 1.00 20.28 O -ATOM 653 H SER A 88 59.740 95.816 10.296 1.00 0.00 H -ATOM 654 HG SER A 88 58.585 97.293 10.619 1.00 0.00 H -ATOM 655 N PHE A 89 61.370 98.902 8.461 1.00 20.35 N -ATOM 656 CA PHE A 89 62.212 99.829 9.142 1.00 13.67 C -ATOM 657 C PHE A 89 61.270 101.007 9.321 1.00 15.00 C -ATOM 658 O PHE A 89 61.453 102.068 8.746 1.00 24.65 O -ATOM 659 CB PHE A 89 63.388 99.938 8.199 1.00 15.56 C -ATOM 660 CG PHE A 89 64.144 98.603 8.094 1.00 16.65 C -ATOM 661 CD1 PHE A 89 65.032 98.217 9.079 1.00 14.26 C -ATOM 662 CD2 PHE A 89 63.963 97.781 6.995 1.00 18.00 C -ATOM 663 CE1 PHE A 89 65.754 97.060 8.950 1.00 10.59 C -ATOM 664 CE2 PHE A 89 64.698 96.612 6.869 1.00 16.29 C -ATOM 665 CZ PHE A 89 65.595 96.261 7.848 1.00 12.52 C -ATOM 666 H PHE A 89 61.241 98.947 7.493 1.00 0.00 H -ATOM 667 N ALA A 90 60.242 100.823 10.156 1.00 11.40 N -ATOM 668 CA ALA A 90 59.145 101.752 10.328 1.00 8.25 C -ATOM 669 C ALA A 90 58.692 101.917 11.758 1.00 3.93 C -ATOM 670 O ALA A 90 58.105 102.919 12.106 1.00 6.70 O -ATOM 671 CB ALA A 90 57.969 101.275 9.529 1.00 7.19 C -ATOM 672 H ALA A 90 60.283 100.020 10.718 1.00 0.00 H -ATOM 673 N THR A 91 58.970 101.044 12.678 1.00 4.93 N -ATOM 674 CA THR A 91 58.417 101.177 14.003 1.00 7.06 C -ATOM 675 C THR A 91 59.469 101.673 14.992 1.00 7.16 C -ATOM 676 O THR A 91 60.596 101.893 14.592 1.00 8.11 O -ATOM 677 CB THR A 91 57.853 99.774 14.277 1.00 8.75 C -ATOM 678 OG1 THR A 91 56.990 99.864 15.395 1.00 7.93 O -ATOM 679 CG2 THR A 91 58.972 98.764 14.489 1.00 5.61 C -ATOM 680 H THR A 91 59.625 100.331 12.522 1.00 0.00 H -ATOM 681 HG1 THR A 91 56.254 100.461 15.222 1.00 0.00 H -ATOM 682 N CYS A 92 59.186 101.895 16.264 1.00 9.17 N -ATOM 683 CA CYS A 92 60.212 102.244 17.237 1.00 8.34 C -ATOM 684 C CYS A 92 59.913 101.953 18.691 1.00 9.63 C -ATOM 685 O CYS A 92 60.850 101.720 19.454 1.00 15.80 O -ATOM 686 CB CYS A 92 60.611 103.732 17.137 1.00 8.12 C -ATOM 687 SG CYS A 92 59.485 105.135 17.333 1.00 19.47 S -ATOM 688 H CYS A 92 58.238 101.873 16.527 1.00 0.00 H -ATOM 689 N VAL A 93 58.640 101.905 19.065 1.00 7.14 N -ATOM 690 CA VAL A 93 58.106 101.594 20.383 1.00 7.07 C -ATOM 691 C VAL A 93 56.966 100.679 19.945 1.00 9.25 C -ATOM 692 O VAL A 93 56.301 100.972 18.940 1.00 16.00 O -ATOM 693 CB VAL A 93 57.541 102.859 21.045 1.00 6.67 C -ATOM 694 CG1 VAL A 93 56.748 102.516 22.305 1.00 6.55 C -ATOM 695 CG2 VAL A 93 58.703 103.811 21.310 1.00 2.00 C -ATOM 696 H VAL A 93 57.945 102.048 18.388 1.00 0.00 H -ATOM 697 N LEU A 94 56.707 99.563 20.605 1.00 13.15 N -ATOM 698 CA LEU A 94 55.634 98.644 20.242 1.00 11.84 C -ATOM 699 C LEU A 94 54.920 98.274 21.534 1.00 14.42 C -ATOM 700 O LEU A 94 55.658 98.020 22.493 1.00 17.40 O -ATOM 701 CB LEU A 94 56.181 97.365 19.656 1.00 9.85 C -ATOM 702 CG LEU A 94 56.954 97.268 18.351 1.00 8.53 C -ATOM 703 CD1 LEU A 94 57.446 95.805 18.111 1.00 5.63 C -ATOM 704 CD2 LEU A 94 56.043 97.705 17.225 1.00 7.70 C -ATOM 705 H LEU A 94 57.284 99.315 21.360 1.00 0.00 H -ATOM 706 N VAL A 95 53.588 98.202 21.724 1.00 17.70 N -ATOM 707 CA VAL A 95 52.987 97.784 23.010 1.00 19.33 C -ATOM 708 C VAL A 95 51.901 96.717 22.818 1.00 20.22 C -ATOM 709 O VAL A 95 50.954 96.937 22.052 1.00 22.68 O -ATOM 710 CB VAL A 95 52.337 98.976 23.772 1.00 15.95 C -ATOM 711 CG1 VAL A 95 52.189 98.512 25.200 1.00 12.32 C -ATOM 712 CG2 VAL A 95 53.156 100.251 23.759 1.00 12.83 C -ATOM 713 H VAL A 95 53.001 98.388 20.959 1.00 0.00 H -ATOM 714 N THR A 96 51.977 95.622 23.570 1.00 21.43 N -ATOM 715 CA THR A 96 51.060 94.489 23.437 1.00 27.34 C -ATOM 716 C THR A 96 50.429 94.194 24.770 1.00 26.45 C -ATOM 717 O THR A 96 51.005 94.594 25.784 1.00 27.23 O -ATOM 718 CB THR A 96 51.790 93.193 23.001 1.00 28.77 C -ATOM 719 OG1 THR A 96 52.321 93.397 21.708 1.00 30.00 O -ATOM 720 CG2 THR A 96 50.880 91.997 22.922 1.00 30.89 C -ATOM 721 H THR A 96 52.660 95.567 24.268 1.00 0.00 H -ATOM 722 HG1 THR A 96 52.680 92.546 21.394 1.00 0.00 H -ATOM 723 N GLU A 97 49.274 93.499 24.779 1.00 29.34 N -ATOM 724 CA GLU A 97 48.627 92.998 25.979 1.00 31.64 C -ATOM 725 C GLU A 97 49.708 92.186 26.703 1.00 35.31 C -ATOM 726 O GLU A 97 50.145 92.608 27.789 1.00 36.62 O -ATOM 727 CB GLU A 97 47.376 92.188 25.506 1.00 32.01 C -ATOM 728 CG GLU A 97 46.435 91.346 26.421 1.00 34.65 C -ATOM 729 CD GLU A 97 45.857 91.956 27.709 1.00 39.24 C -ATOM 730 OE1 GLU A 97 46.059 93.136 28.011 1.00 44.00 O -ATOM 731 OE2 GLU A 97 45.203 91.249 28.479 1.00 37.08 O -ATOM 732 H GLU A 97 48.806 93.353 23.931 1.00 0.00 H -ATOM 733 N GLU A 98 50.259 91.199 25.961 1.00 37.57 N -ATOM 734 CA GLU A 98 51.340 90.288 26.372 1.00 38.96 C -ATOM 735 C GLU A 98 52.646 90.767 26.989 1.00 37.80 C -ATOM 736 O GLU A 98 53.317 90.011 27.710 1.00 40.15 O -ATOM 737 CB GLU A 98 51.745 89.416 25.198 1.00 41.37 C -ATOM 738 CG GLU A 98 51.002 88.092 25.057 1.00 48.29 C -ATOM 739 CD GLU A 98 49.483 88.193 25.083 1.00 49.68 C -ATOM 740 OE1 GLU A 98 48.892 88.912 24.263 1.00 49.65 O -ATOM 741 OE2 GLU A 98 48.918 87.566 25.966 1.00 50.76 O -ATOM 742 H GLU A 98 49.767 90.915 25.157 1.00 0.00 H -ATOM 743 N ASP A 99 53.047 91.996 26.750 1.00 34.40 N -ATOM 744 CA ASP A 99 54.321 92.361 27.269 1.00 36.95 C -ATOM 745 C ASP A 99 54.085 93.335 28.391 1.00 39.03 C -ATOM 746 O ASP A 99 53.296 94.280 28.258 1.00 40.93 O -ATOM 747 CB ASP A 99 55.146 92.933 26.122 1.00 39.06 C -ATOM 748 CG ASP A 99 56.093 91.867 25.568 1.00 39.40 C -ATOM 749 OD1 ASP A 99 57.018 91.472 26.286 1.00 38.68 O -ATOM 750 OD2 ASP A 99 55.896 91.433 24.431 1.00 38.48 O -ATOM 751 H ASP A 99 52.463 92.678 26.368 1.00 0.00 H -ATOM 752 N LYS A 100 54.768 93.082 29.522 1.00 39.90 N -ATOM 753 CA LYS A 100 54.652 93.854 30.764 1.00 40.98 C -ATOM 754 C LYS A 100 54.882 95.363 30.614 1.00 40.35 C -ATOM 755 O LYS A 100 54.281 96.216 31.313 1.00 39.60 O -ATOM 756 CB LYS A 100 55.642 93.247 31.763 1.00 43.76 C -ATOM 757 CG LYS A 100 55.588 93.736 33.208 1.00 47.33 C -ATOM 758 CD LYS A 100 56.695 94.721 33.663 1.00 49.70 C -ATOM 759 CE LYS A 100 58.003 94.056 34.148 1.00 51.53 C -ATOM 760 NZ LYS A 100 58.932 95.019 34.724 1.00 51.02 N -ATOM 761 H LYS A 100 55.378 92.317 29.457 1.00 0.00 H -ATOM 762 HZ1 LYS A 100 59.122 95.756 34.011 1.00 0.00 H -ATOM 763 HZ2 LYS A 100 58.501 95.451 35.567 1.00 0.00 H -ATOM 764 HZ3 LYS A 100 59.832 94.565 34.988 1.00 0.00 H -ATOM 765 N ASN A 101 55.779 95.677 29.681 1.00 38.83 N -ATOM 766 CA ASN A 101 56.146 97.044 29.346 1.00 35.62 C -ATOM 767 C ASN A 101 56.615 97.087 27.886 1.00 31.29 C -ATOM 768 O ASN A 101 56.960 96.039 27.337 1.00 28.72 O -ATOM 769 CB ASN A 101 57.250 97.538 30.295 1.00 40.60 C -ATOM 770 CG ASN A 101 58.464 96.646 30.515 1.00 42.85 C -ATOM 771 OD1 ASN A 101 58.867 96.448 31.668 1.00 43.38 O -ATOM 772 ND2 ASN A 101 59.112 96.045 29.529 1.00 45.15 N -ATOM 773 H ASN A 101 56.157 94.975 29.103 1.00 0.00 H -ATOM 774 HD21 ASN A 101 59.909 95.530 29.758 1.00 0.00 H -ATOM 775 HD22 ASN A 101 58.812 96.148 28.594 1.00 0.00 H -ATOM 776 N ALA A 102 56.596 98.290 27.287 1.00 24.05 N -ATOM 777 CA ALA A 102 56.896 98.551 25.887 1.00 22.66 C -ATOM 778 C ALA A 102 58.136 97.915 25.326 1.00 22.80 C -ATOM 779 O ALA A 102 59.050 97.587 26.090 1.00 29.22 O -ATOM 780 CB ALA A 102 57.058 100.041 25.631 1.00 19.55 C -ATOM 781 H ALA A 102 56.374 99.064 27.837 1.00 0.00 H -ATOM 782 N ILE A 103 58.239 97.698 24.026 1.00 20.13 N -ATOM 783 CA ILE A 103 59.503 97.193 23.539 1.00 20.92 C -ATOM 784 C ILE A 103 60.000 98.266 22.559 1.00 20.42 C -ATOM 785 O ILE A 103 59.264 98.780 21.696 1.00 17.28 O -ATOM 786 CB ILE A 103 59.339 95.735 22.884 1.00 21.80 C -ATOM 787 CG1 ILE A 103 58.982 95.782 21.403 1.00 26.76 C -ATOM 788 CG2 ILE A 103 58.264 94.957 23.658 1.00 20.02 C -ATOM 789 CD1 ILE A 103 60.142 95.814 20.356 1.00 30.35 C -ATOM 790 H ILE A 103 57.494 97.873 23.411 1.00 0.00 H -ATOM 791 N ILE A 104 61.273 98.643 22.747 1.00 17.65 N -ATOM 792 CA ILE A 104 61.893 99.695 21.951 1.00 12.46 C -ATOM 793 C ILE A 104 62.657 99.019 20.841 1.00 11.65 C -ATOM 794 O ILE A 104 63.538 98.182 21.082 1.00 13.42 O -ATOM 795 CB ILE A 104 62.877 100.549 22.783 1.00 10.58 C -ATOM 796 CG1 ILE A 104 62.243 101.048 24.093 1.00 6.96 C -ATOM 797 CG2 ILE A 104 63.334 101.702 21.902 1.00 10.51 C -ATOM 798 CD1 ILE A 104 60.912 101.802 23.929 1.00 6.13 C -ATOM 799 H ILE A 104 61.821 98.137 23.374 1.00 0.00 H -ATOM 800 N VAL A 105 62.299 99.354 19.617 1.00 10.83 N -ATOM 801 CA VAL A 105 62.957 98.743 18.493 1.00 11.56 C -ATOM 802 C VAL A 105 64.424 99.179 18.430 1.00 15.81 C -ATOM 803 O VAL A 105 64.775 100.345 18.669 1.00 19.04 O -ATOM 804 CB VAL A 105 62.100 99.117 17.270 1.00 11.70 C -ATOM 805 CG1 VAL A 105 62.760 98.983 15.902 1.00 14.73 C -ATOM 806 CG2 VAL A 105 61.015 98.074 17.288 1.00 5.96 C -ATOM 807 H VAL A 105 61.606 100.026 19.499 1.00 0.00 H -ATOM 808 N GLU A 106 65.314 98.208 18.225 1.00 17.38 N -ATOM 809 CA GLU A 106 66.747 98.439 18.143 1.00 17.49 C -ATOM 810 C GLU A 106 67.132 99.462 17.051 1.00 19.96 C -ATOM 811 O GLU A 106 66.526 99.492 15.955 1.00 18.21 O -ATOM 812 CB GLU A 106 67.446 97.125 17.855 1.00 17.55 C -ATOM 813 CG GLU A 106 67.220 95.923 18.753 1.00 22.88 C -ATOM 814 CD GLU A 106 66.071 95.034 18.331 1.00 26.16 C -ATOM 815 OE1 GLU A 106 65.731 94.975 17.149 1.00 26.80 O -ATOM 816 OE2 GLU A 106 65.481 94.350 19.163 1.00 28.95 O -ATOM 817 H GLU A 106 64.996 97.286 18.172 1.00 0.00 H -ATOM 818 N PRO A 107 68.161 100.308 17.298 1.00 18.82 N -ATOM 819 CA PRO A 107 68.459 101.494 16.515 1.00 18.50 C -ATOM 820 C PRO A 107 68.549 101.260 15.030 1.00 17.89 C -ATOM 821 O PRO A 107 68.096 102.103 14.264 1.00 19.66 O -ATOM 822 CB PRO A 107 69.755 102.031 17.092 1.00 15.48 C -ATOM 823 CG PRO A 107 70.425 100.763 17.480 1.00 17.32 C -ATOM 824 CD PRO A 107 69.291 100.047 18.185 1.00 15.87 C -ATOM 825 N GLU A 108 69.067 100.126 14.600 1.00 21.23 N -ATOM 826 CA GLU A 108 69.226 99.910 13.183 1.00 26.38 C -ATOM 827 C GLU A 108 67.933 99.672 12.457 1.00 25.67 C -ATOM 828 O GLU A 108 67.870 100.009 11.254 1.00 29.77 O -ATOM 829 CB GLU A 108 70.163 98.741 12.886 1.00 30.50 C -ATOM 830 CG GLU A 108 69.872 97.385 13.489 1.00 38.72 C -ATOM 831 CD GLU A 108 70.001 97.231 15.005 1.00 43.57 C -ATOM 832 OE1 GLU A 108 70.651 98.026 15.703 1.00 42.48 O -ATOM 833 OE2 GLU A 108 69.381 96.275 15.477 1.00 46.67 O -ATOM 834 H GLU A 108 69.400 99.466 15.240 1.00 0.00 H -ATOM 835 N LYS A 109 66.925 99.136 13.163 1.00 20.97 N -ATOM 836 CA LYS A 109 65.678 98.834 12.484 1.00 16.98 C -ATOM 837 C LYS A 109 64.560 99.827 12.751 1.00 11.73 C -ATOM 838 O LYS A 109 63.434 99.598 12.313 1.00 13.81 O -ATOM 839 CB LYS A 109 65.245 97.425 12.856 1.00 9.40 C -ATOM 840 CG LYS A 109 66.247 96.372 12.430 1.00 8.79 C -ATOM 841 CD LYS A 109 65.803 94.940 12.798 1.00 11.69 C -ATOM 842 CE LYS A 109 66.819 94.174 13.693 1.00 16.69 C -ATOM 843 NZ LYS A 109 67.282 94.836 14.927 1.00 19.99 N -ATOM 844 H LYS A 109 67.001 99.042 14.136 1.00 0.00 H -ATOM 845 HZ1 LYS A 109 66.520 95.115 15.577 1.00 0.00 H -ATOM 846 HZ2 LYS A 109 67.935 94.274 15.507 1.00 0.00 H -ATOM 847 HZ3 LYS A 109 67.872 95.679 14.739 1.00 0.00 H -ATOM 848 N ARG A 110 64.869 100.927 13.436 1.00 8.35 N -ATOM 849 CA ARG A 110 63.874 101.942 13.760 1.00 7.78 C -ATOM 850 C ARG A 110 63.380 102.742 12.584 1.00 11.17 C -ATOM 851 O ARG A 110 64.076 102.945 11.583 1.00 15.63 O -ATOM 852 CB ARG A 110 64.355 103.010 14.722 1.00 6.39 C -ATOM 853 CG ARG A 110 64.649 102.502 16.092 1.00 6.39 C -ATOM 854 CD ARG A 110 64.703 103.603 17.107 1.00 5.70 C -ATOM 855 NE ARG A 110 65.166 102.955 18.300 1.00 5.70 N -ATOM 856 CZ ARG A 110 66.147 103.421 19.063 1.00 10.16 C -ATOM 857 NH1 ARG A 110 66.628 104.661 18.887 1.00 13.03 N -ATOM 858 NH2 ARG A 110 66.590 102.649 20.060 1.00 11.54 N -ATOM 859 H ARG A 110 65.809 101.109 13.635 1.00 0.00 H -ATOM 860 HE ARG A 110 64.633 102.177 18.575 1.00 0.00 H -ATOM 861 HH11 ARG A 110 66.211 105.257 18.196 1.00 0.00 H -ATOM 862 HH12 ARG A 110 67.341 105.072 19.460 1.00 0.00 H -ATOM 863 HH21 ARG A 110 66.112 101.775 20.225 1.00 0.00 H -ATOM 864 HH22 ARG A 110 67.260 102.955 20.733 1.00 0.00 H -ATOM 865 N GLY A 111 62.191 103.272 12.848 1.00 9.97 N -ATOM 866 CA GLY A 111 61.432 104.100 11.943 1.00 14.05 C -ATOM 867 C GLY A 111 60.552 105.052 12.749 1.00 14.22 C -ATOM 868 O GLY A 111 60.615 105.079 13.984 1.00 17.98 O -ATOM 869 H GLY A 111 61.789 103.141 13.732 1.00 0.00 H -ATOM 870 N LYS A 112 59.670 105.797 12.093 1.00 10.36 N -ATOM 871 CA LYS A 112 58.942 106.794 12.813 1.00 7.58 C -ATOM 872 C LYS A 112 57.700 106.296 13.471 1.00 9.02 C -ATOM 873 O LYS A 112 56.989 107.153 14.009 1.00 16.98 O -ATOM 874 CB LYS A 112 58.568 107.954 11.889 1.00 11.35 C -ATOM 875 CG LYS A 112 57.573 107.634 10.777 1.00 12.07 C -ATOM 876 CD LYS A 112 57.401 108.762 9.769 1.00 16.90 C -ATOM 877 CE LYS A 112 58.700 109.393 9.147 1.00 26.28 C -ATOM 878 NZ LYS A 112 59.636 108.567 8.384 1.00 24.18 N -ATOM 879 H LYS A 112 59.507 105.617 11.139 1.00 0.00 H -ATOM 880 HZ1 LYS A 112 59.909 107.698 8.896 1.00 0.00 H -ATOM 881 HZ2 LYS A 112 59.173 108.154 7.537 1.00 0.00 H -ATOM 882 HZ3 LYS A 112 60.479 109.067 8.075 1.00 0.00 H -ATOM 883 N TYR A 113 57.333 105.028 13.532 1.00 6.25 N -ATOM 884 CA TYR A 113 55.995 104.736 14.049 1.00 8.09 C -ATOM 885 C TYR A 113 55.815 103.983 15.342 1.00 5.87 C -ATOM 886 O TYR A 113 56.626 103.125 15.724 1.00 9.27 O -ATOM 887 CB TYR A 113 55.213 104.029 12.953 1.00 7.65 C -ATOM 888 CG TYR A 113 54.855 105.001 11.829 1.00 6.69 C -ATOM 889 CD1 TYR A 113 54.051 106.110 12.113 1.00 7.61 C -ATOM 890 CD2 TYR A 113 55.257 104.753 10.524 1.00 4.58 C -ATOM 891 CE1 TYR A 113 53.629 106.951 11.096 1.00 6.55 C -ATOM 892 CE2 TYR A 113 54.824 105.595 9.503 1.00 7.26 C -ATOM 893 CZ TYR A 113 54.041 106.699 9.801 1.00 7.14 C -ATOM 894 OH TYR A 113 53.735 107.603 8.808 1.00 4.38 O -ATOM 895 H TYR A 113 57.979 104.321 13.355 1.00 0.00 H -ATOM 896 HH TYR A 113 54.030 107.250 7.965 1.00 0.00 H -ATOM 897 N VAL A 114 54.733 104.292 16.038 1.00 4.28 N -ATOM 898 CA VAL A 114 54.471 103.644 17.310 1.00 8.04 C -ATOM 899 C VAL A 114 53.253 102.750 17.168 1.00 10.37 C -ATOM 900 O VAL A 114 52.207 103.225 16.694 1.00 7.22 O -ATOM 901 CB VAL A 114 54.276 104.740 18.372 1.00 9.31 C -ATOM 902 CG1 VAL A 114 53.585 104.230 19.640 1.00 3.21 C -ATOM 903 CG2 VAL A 114 55.677 105.245 18.740 1.00 10.59 C -ATOM 904 H VAL A 114 54.067 104.889 15.653 1.00 0.00 H -ATOM 905 N VAL A 115 53.350 101.465 17.523 1.00 5.61 N -ATOM 906 CA VAL A 115 52.210 100.612 17.329 1.00 4.06 C -ATOM 907 C VAL A 115 51.916 99.985 18.635 1.00 8.71 C -ATOM 908 O VAL A 115 52.811 99.468 19.310 1.00 9.05 O -ATOM 909 CB VAL A 115 52.472 99.500 16.302 1.00 5.54 C -ATOM 910 CG1 VAL A 115 51.321 98.476 16.172 1.00 3.63 C -ATOM 911 CG2 VAL A 115 52.621 100.195 14.973 1.00 4.68 C -ATOM 912 H VAL A 115 54.158 101.108 17.954 1.00 0.00 H -ATOM 913 N CYS A 116 50.627 100.081 18.913 1.00 9.80 N -ATOM 914 CA CYS A 116 49.982 99.464 20.053 1.00 10.96 C -ATOM 915 C CYS A 116 49.067 98.453 19.422 1.00 9.81 C -ATOM 916 O CYS A 116 48.411 98.802 18.424 1.00 8.75 O -ATOM 917 CB CYS A 116 49.118 100.414 20.796 1.00 13.74 C -ATOM 918 SG CYS A 116 50.074 101.650 21.670 1.00 20.52 S -ATOM 919 H CYS A 116 50.044 100.540 18.267 1.00 0.00 H -ATOM 920 N PHE A 117 48.983 97.242 19.954 1.00 6.74 N -ATOM 921 CA PHE A 117 48.118 96.269 19.352 1.00 5.28 C -ATOM 922 C PHE A 117 47.836 95.183 20.345 1.00 7.42 C -ATOM 923 O PHE A 117 48.577 95.026 21.330 1.00 9.03 O -ATOM 924 CB PHE A 117 48.770 95.683 18.131 1.00 4.50 C -ATOM 925 CG PHE A 117 49.993 94.849 18.389 1.00 3.05 C -ATOM 926 CD1 PHE A 117 51.220 95.473 18.468 1.00 4.78 C -ATOM 927 CD2 PHE A 117 49.867 93.469 18.528 1.00 4.58 C -ATOM 928 CE1 PHE A 117 52.355 94.716 18.722 1.00 5.42 C -ATOM 929 CE2 PHE A 117 50.998 92.721 18.789 1.00 3.85 C -ATOM 930 CZ PHE A 117 52.237 93.345 18.879 1.00 7.49 C -ATOM 931 H PHE A 117 49.486 96.977 20.758 1.00 0.00 H -ATOM 932 N ASP A 118 46.725 94.492 20.100 1.00 9.02 N -ATOM 933 CA ASP A 118 46.310 93.344 20.872 1.00 9.91 C -ATOM 934 C ASP A 118 46.463 92.263 19.814 1.00 9.83 C -ATOM 935 O ASP A 118 45.771 92.302 18.790 1.00 18.25 O -ATOM 936 CB ASP A 118 44.832 93.387 21.328 1.00 9.18 C -ATOM 937 CG ASP A 118 44.566 92.389 22.460 1.00 13.90 C -ATOM 938 OD1 ASP A 118 44.913 91.208 22.325 1.00 21.23 O -ATOM 939 OD2 ASP A 118 44.046 92.773 23.498 1.00 13.83 O -ATOM 940 H ASP A 118 46.162 94.764 19.348 1.00 0.00 H -ATOM 941 N PRO A 119 47.391 91.326 19.933 1.00 2.00 N -ATOM 942 CA PRO A 119 47.620 90.297 18.985 1.00 5.23 C -ATOM 943 C PRO A 119 46.456 89.315 18.826 1.00 10.83 C -ATOM 944 O PRO A 119 46.221 88.926 17.693 1.00 8.67 O -ATOM 945 CB PRO A 119 48.887 89.706 19.504 1.00 3.68 C -ATOM 946 CG PRO A 119 48.708 89.710 20.985 1.00 2.00 C -ATOM 947 CD PRO A 119 48.196 91.105 21.111 1.00 2.00 C -ATOM 948 N LEU A 120 45.673 88.845 19.801 1.00 11.56 N -ATOM 949 CA LEU A 120 44.608 87.899 19.492 1.00 13.56 C -ATOM 950 C LEU A 120 43.495 88.117 20.498 1.00 17.23 C -ATOM 951 O LEU A 120 43.345 87.277 21.374 1.00 22.50 O -ATOM 952 CB LEU A 120 45.168 86.470 19.572 1.00 8.96 C -ATOM 953 CG LEU A 120 44.414 85.230 19.076 1.00 3.45 C -ATOM 954 CD1 LEU A 120 44.496 85.065 17.551 1.00 2.00 C -ATOM 955 CD2 LEU A 120 45.043 84.025 19.727 1.00 2.00 C -ATOM 956 H LEU A 120 45.727 89.214 20.714 1.00 0.00 H -ATOM 957 N ASP A 121 42.690 89.191 20.458 1.00 22.10 N -ATOM 958 CA ASP A 121 41.593 89.469 21.401 1.00 23.52 C -ATOM 959 C ASP A 121 40.594 88.323 21.288 1.00 24.99 C -ATOM 960 O ASP A 121 40.251 87.872 20.181 1.00 23.57 O -ATOM 961 CB ASP A 121 40.956 90.833 21.025 1.00 32.59 C -ATOM 962 CG ASP A 121 39.535 91.104 21.524 1.00 39.04 C -ATOM 963 OD1 ASP A 121 39.356 91.180 22.740 1.00 41.73 O -ATOM 964 OD2 ASP A 121 38.587 91.195 20.707 1.00 41.14 O -ATOM 965 H ASP A 121 42.811 89.825 19.723 1.00 0.00 H -ATOM 966 N GLY A 122 40.159 87.738 22.399 1.00 24.93 N -ATOM 967 CA GLY A 122 39.258 86.600 22.325 1.00 28.57 C -ATOM 968 C GLY A 122 40.022 85.301 22.518 1.00 33.38 C -ATOM 969 O GLY A 122 39.445 84.350 23.053 1.00 33.89 O -ATOM 970 H GLY A 122 40.400 88.119 23.276 1.00 0.00 H -ATOM 971 N SER A 123 41.321 85.290 22.138 1.00 35.44 N -ATOM 972 CA SER A 123 42.265 84.174 22.176 1.00 33.36 C -ATOM 973 C SER A 123 41.810 82.931 22.878 1.00 36.03 C -ATOM 974 O SER A 123 41.428 81.960 22.229 1.00 39.16 O -ATOM 975 CB SER A 123 43.640 84.589 22.809 1.00 34.76 C -ATOM 976 OG SER A 123 43.744 85.299 24.046 1.00 31.63 O -ATOM 977 H SER A 123 41.700 86.135 21.815 1.00 0.00 H -ATOM 978 HG SER A 123 44.706 85.331 24.247 1.00 0.00 H -ATOM 979 N SER A 124 41.733 82.934 24.194 1.00 39.98 N -ATOM 980 CA SER A 124 41.321 81.727 24.873 1.00 40.39 C -ATOM 981 C SER A 124 39.827 81.786 25.249 1.00 39.55 C -ATOM 982 O SER A 124 39.322 82.208 26.298 1.00 38.71 O -ATOM 983 CB SER A 124 42.334 81.575 26.036 1.00 39.60 C -ATOM 984 OG SER A 124 43.635 81.307 25.482 1.00 39.24 O -ATOM 985 H SER A 124 41.920 83.765 24.686 1.00 0.00 H -ATOM 986 HG SER A 124 44.174 82.103 25.335 1.00 0.00 H -ATOM 987 N ASN A 125 39.200 81.467 24.125 1.00 36.56 N -ATOM 988 CA ASN A 125 37.782 81.299 23.991 1.00 35.35 C -ATOM 989 C ASN A 125 37.572 80.984 22.492 1.00 35.63 C -ATOM 990 O ASN A 125 36.563 81.366 21.888 1.00 33.88 O -ATOM 991 CB ASN A 125 37.130 82.600 24.417 1.00 37.34 C -ATOM 992 CG ASN A 125 35.680 82.593 24.867 1.00 39.28 C -ATOM 993 OD1 ASN A 125 35.310 82.190 25.978 1.00 37.71 O -ATOM 994 ND2 ASN A 125 34.815 83.152 24.017 1.00 39.78 N -ATOM 995 H ASN A 125 39.730 81.459 23.298 1.00 0.00 H -ATOM 996 HD21 ASN A 125 33.875 83.154 24.261 1.00 0.00 H -ATOM 997 HD22 ASN A 125 35.167 83.520 23.181 1.00 0.00 H -ATOM 998 N ILE A 126 38.490 80.287 21.787 1.00 33.58 N -ATOM 999 CA ILE A 126 38.287 79.995 20.368 1.00 32.38 C -ATOM 1000 C ILE A 126 37.962 78.542 20.102 1.00 35.32 C -ATOM 1001 O ILE A 126 37.704 78.150 18.969 1.00 35.58 O -ATOM 1002 CB ILE A 126 39.496 80.320 19.418 1.00 33.68 C -ATOM 1003 CG1 ILE A 126 40.823 79.637 19.709 1.00 31.62 C -ATOM 1004 CG2 ILE A 126 39.651 81.795 19.536 1.00 37.23 C -ATOM 1005 CD1 ILE A 126 41.836 79.906 18.579 1.00 27.11 C -ATOM 1006 H ILE A 126 39.251 79.889 22.256 1.00 0.00 H -ATOM 1007 N ASP A 127 37.970 77.683 21.097 1.00 35.75 N -ATOM 1008 CA ASP A 127 37.506 76.302 20.979 1.00 37.71 C -ATOM 1009 C ASP A 127 36.036 76.252 20.525 1.00 36.31 C -ATOM 1010 O ASP A 127 35.597 75.405 19.722 1.00 37.93 O -ATOM 1011 CB ASP A 127 37.672 75.653 22.335 1.00 41.67 C -ATOM 1012 CG ASP A 127 37.039 76.536 23.391 1.00 46.77 C -ATOM 1013 OD1 ASP A 127 35.833 76.378 23.605 1.00 50.98 O -ATOM 1014 OD2 ASP A 127 37.734 77.435 23.885 1.00 45.77 O -ATOM 1015 H ASP A 127 38.260 77.985 21.985 1.00 0.00 H -ATOM 1016 N CYS A 128 35.235 77.218 20.989 1.00 31.83 N -ATOM 1017 CA CYS A 128 33.866 77.316 20.544 1.00 28.56 C -ATOM 1018 C CYS A 128 33.682 78.066 19.222 1.00 30.10 C -ATOM 1019 O CYS A 128 32.590 78.534 18.890 1.00 30.37 O -ATOM 1020 CB CYS A 128 33.072 77.954 21.652 1.00 27.51 C -ATOM 1021 SG CYS A 128 33.214 79.740 21.822 1.00 26.27 S -ATOM 1022 H CYS A 128 35.539 77.693 21.799 1.00 0.00 H -ATOM 1023 N LEU A 129 34.765 78.099 18.433 1.00 30.07 N -ATOM 1024 CA LEU A 129 34.944 78.698 17.102 1.00 28.42 C -ATOM 1025 C LEU A 129 34.449 80.111 16.817 1.00 29.05 C -ATOM 1026 O LEU A 129 34.174 80.524 15.673 1.00 26.50 O -ATOM 1027 CB LEU A 129 34.365 77.765 16.044 1.00 24.21 C -ATOM 1028 CG LEU A 129 34.847 76.307 15.977 1.00 25.99 C -ATOM 1029 CD1 LEU A 129 34.682 75.809 14.539 1.00 24.57 C -ATOM 1030 CD2 LEU A 129 36.312 76.175 16.347 1.00 24.04 C -ATOM 1031 H LEU A 129 35.577 77.685 18.784 1.00 0.00 H -ATOM 1032 N VAL A 130 34.542 80.893 17.892 1.00 31.58 N -ATOM 1033 CA VAL A 130 34.062 82.251 17.871 1.00 34.72 C -ATOM 1034 C VAL A 130 35.073 83.150 17.161 1.00 33.19 C -ATOM 1035 O VAL A 130 36.292 82.996 17.277 1.00 35.64 O -ATOM 1036 CB VAL A 130 33.769 82.634 19.371 1.00 36.09 C -ATOM 1037 CG1 VAL A 130 34.939 83.240 20.152 1.00 35.38 C -ATOM 1038 CG2 VAL A 130 32.568 83.563 19.272 1.00 36.31 C -ATOM 1039 H VAL A 130 35.025 80.580 18.680 1.00 0.00 H -ATOM 1040 N SER A 131 34.488 84.016 16.350 1.00 28.35 N -ATOM 1041 CA SER A 131 35.230 84.987 15.592 1.00 26.43 C -ATOM 1042 C SER A 131 36.124 85.889 16.447 1.00 22.56 C -ATOM 1043 O SER A 131 35.610 86.565 17.334 1.00 22.70 O -ATOM 1044 CB SER A 131 34.191 85.761 14.825 1.00 31.64 C -ATOM 1045 OG SER A 131 34.718 86.525 13.750 1.00 32.68 O -ATOM 1046 H SER A 131 33.513 84.017 16.279 1.00 0.00 H -ATOM 1047 HG SER A 131 33.972 86.914 13.274 1.00 0.00 H -ATOM 1048 N ILE A 132 37.435 85.918 16.158 1.00 18.78 N -ATOM 1049 CA ILE A 132 38.485 86.626 16.910 1.00 12.92 C -ATOM 1050 C ILE A 132 39.149 87.746 16.134 1.00 9.65 C -ATOM 1051 O ILE A 132 38.657 88.149 15.063 1.00 8.33 O -ATOM 1052 CB ILE A 132 39.656 85.680 17.382 1.00 14.15 C -ATOM 1053 CG1 ILE A 132 39.931 84.615 16.346 1.00 13.36 C -ATOM 1054 CG2 ILE A 132 39.324 85.096 18.754 1.00 15.62 C -ATOM 1055 CD1 ILE A 132 41.171 83.873 16.785 1.00 13.71 C -ATOM 1056 H ILE A 132 37.689 85.415 15.356 1.00 0.00 H -ATOM 1057 N GLY A 133 40.272 88.259 16.659 1.00 5.38 N -ATOM 1058 CA GLY A 133 40.931 89.341 15.965 1.00 6.02 C -ATOM 1059 C GLY A 133 42.213 89.869 16.564 1.00 5.19 C -ATOM 1060 O GLY A 133 42.541 89.621 17.715 1.00 6.82 O -ATOM 1061 H GLY A 133 40.586 88.023 17.562 1.00 0.00 H -ATOM 1062 N THR A 134 42.963 90.594 15.771 1.00 4.23 N -ATOM 1063 CA THR A 134 44.160 91.279 16.206 1.00 3.94 C -ATOM 1064 C THR A 134 43.696 92.752 16.152 1.00 2.00 C -ATOM 1065 O THR A 134 43.115 93.071 15.111 1.00 2.00 O -ATOM 1066 CB THR A 134 45.277 90.930 15.171 1.00 5.44 C -ATOM 1067 OG1 THR A 134 45.400 89.522 15.155 1.00 2.00 O -ATOM 1068 CG2 THR A 134 46.624 91.577 15.489 1.00 8.21 C -ATOM 1069 H THR A 134 42.699 90.684 14.832 1.00 0.00 H -ATOM 1070 HG1 THR A 134 45.492 89.183 16.050 1.00 0.00 H -ATOM 1071 N ILE A 135 43.824 93.701 17.111 1.00 3.90 N -ATOM 1072 CA ILE A 135 43.351 95.120 16.959 1.00 7.43 C -ATOM 1073 C ILE A 135 44.589 96.026 17.045 1.00 6.11 C -ATOM 1074 O ILE A 135 45.529 95.725 17.810 1.00 2.00 O -ATOM 1075 CB ILE A 135 42.351 95.626 18.094 1.00 6.56 C -ATOM 1076 CG1 ILE A 135 41.266 94.642 18.409 1.00 8.68 C -ATOM 1077 CG2 ILE A 135 41.548 96.782 17.575 1.00 6.65 C -ATOM 1078 CD1 ILE A 135 40.709 94.762 19.824 1.00 8.22 C -ATOM 1079 H ILE A 135 44.308 93.476 17.935 1.00 0.00 H -ATOM 1080 N PHE A 136 44.637 97.099 16.249 1.00 3.66 N -ATOM 1081 CA PHE A 136 45.826 97.942 16.266 1.00 7.23 C -ATOM 1082 C PHE A 136 45.580 99.447 16.057 1.00 6.52 C -ATOM 1083 O PHE A 136 44.623 99.890 15.400 1.00 7.81 O -ATOM 1084 CB PHE A 136 46.874 97.392 15.208 1.00 3.65 C -ATOM 1085 CG PHE A 136 46.453 97.425 13.739 1.00 2.00 C -ATOM 1086 CD1 PHE A 136 45.744 96.374 13.211 1.00 2.00 C -ATOM 1087 CD2 PHE A 136 46.704 98.545 12.955 1.00 2.00 C -ATOM 1088 CE1 PHE A 136 45.192 96.476 11.942 1.00 2.00 C -ATOM 1089 CE2 PHE A 136 46.160 98.637 11.695 1.00 2.00 C -ATOM 1090 CZ PHE A 136 45.378 97.618 11.193 1.00 2.00 C -ATOM 1091 H PHE A 136 43.871 97.366 15.706 1.00 0.00 H -ATOM 1092 N GLY A 137 46.477 100.209 16.692 1.00 5.97 N -ATOM 1093 CA GLY A 137 46.547 101.657 16.640 1.00 7.74 C -ATOM 1094 C GLY A 137 47.966 102.076 16.284 1.00 7.32 C -ATOM 1095 O GLY A 137 48.952 101.462 16.711 1.00 13.00 O -ATOM 1096 H GLY A 137 47.191 99.762 17.196 1.00 0.00 H -ATOM 1097 N ILE A 138 48.117 103.090 15.441 1.00 9.39 N -ATOM 1098 CA ILE A 138 49.425 103.545 14.980 1.00 8.01 C -ATOM 1099 C ILE A 138 49.543 105.046 15.266 1.00 9.60 C -ATOM 1100 O ILE A 138 48.671 105.878 14.940 1.00 9.54 O -ATOM 1101 CB ILE A 138 49.561 103.221 13.449 1.00 5.86 C -ATOM 1102 CG1 ILE A 138 49.372 101.704 13.180 1.00 4.26 C -ATOM 1103 CG2 ILE A 138 50.930 103.729 12.981 1.00 2.00 C -ATOM 1104 CD1 ILE A 138 49.384 101.173 11.732 1.00 2.75 C -ATOM 1105 H ILE A 138 47.331 103.583 15.123 1.00 0.00 H -ATOM 1106 N TYR A 139 50.638 105.340 15.949 1.00 4.53 N -ATOM 1107 CA TYR A 139 51.018 106.671 16.312 1.00 3.51 C -ATOM 1108 C TYR A 139 52.278 107.009 15.594 1.00 6.18 C -ATOM 1109 O TYR A 139 52.885 106.143 14.972 1.00 7.03 O -ATOM 1110 CB TYR A 139 51.330 106.772 17.750 1.00 2.00 C -ATOM 1111 CG TYR A 139 50.088 106.939 18.545 1.00 3.04 C -ATOM 1112 CD1 TYR A 139 49.166 107.907 18.196 1.00 2.95 C -ATOM 1113 CD2 TYR A 139 49.896 106.103 19.621 1.00 5.91 C -ATOM 1114 CE1 TYR A 139 48.021 108.026 18.939 1.00 2.00 C -ATOM 1115 CE2 TYR A 139 48.736 106.220 20.356 1.00 5.29 C -ATOM 1116 CZ TYR A 139 47.830 107.167 19.981 1.00 2.00 C -ATOM 1117 OH TYR A 139 46.668 107.202 20.637 1.00 4.28 O -ATOM 1118 H TYR A 139 51.296 104.640 16.082 1.00 0.00 H -ATOM 1119 HH TYR A 139 46.400 108.113 20.767 1.00 0.00 H -ATOM 1120 N ARG A 140 52.736 108.237 15.740 1.00 11.55 N -ATOM 1121 CA ARG A 140 53.979 108.681 15.161 1.00 15.47 C -ATOM 1122 C ARG A 140 54.748 109.361 16.261 1.00 15.32 C -ATOM 1123 O ARG A 140 54.161 110.025 17.115 1.00 17.39 O -ATOM 1124 CB ARG A 140 53.752 109.660 14.033 1.00 12.66 C -ATOM 1125 CG ARG A 140 52.664 110.676 14.214 1.00 19.16 C -ATOM 1126 CD ARG A 140 52.895 111.936 13.360 1.00 25.80 C -ATOM 1127 NE ARG A 140 52.758 111.653 11.935 1.00 30.36 N -ATOM 1128 CZ ARG A 140 53.821 111.435 11.141 1.00 30.87 C -ATOM 1129 NH1 ARG A 140 55.064 111.512 11.670 1.00 30.69 N -ATOM 1130 NH2 ARG A 140 53.618 111.124 9.846 1.00 29.63 N -ATOM 1131 H ARG A 140 52.278 108.850 16.355 1.00 0.00 H -ATOM 1132 HE ARG A 140 51.841 111.598 11.582 1.00 0.00 H -ATOM 1133 HH11 ARG A 140 55.189 111.652 12.658 1.00 0.00 H -ATOM 1134 HH12 ARG A 140 55.890 111.345 11.134 1.00 0.00 H -ATOM 1135 HH21 ARG A 140 52.696 111.044 9.460 1.00 0.00 H -ATOM 1136 HH22 ARG A 140 54.365 110.983 9.194 1.00 0.00 H -ATOM 1137 N LYS A 141 56.052 109.188 16.303 1.00 16.07 N -ATOM 1138 CA LYS A 141 56.841 109.833 17.332 1.00 20.33 C -ATOM 1139 C LYS A 141 56.993 111.271 16.909 1.00 21.84 C -ATOM 1140 O LYS A 141 57.480 111.476 15.805 1.00 22.81 O -ATOM 1141 CB LYS A 141 58.191 109.139 17.411 1.00 20.21 C -ATOM 1142 CG LYS A 141 59.238 109.783 18.271 1.00 21.28 C -ATOM 1143 CD LYS A 141 59.976 108.677 19.010 1.00 23.27 C -ATOM 1144 CE LYS A 141 60.834 109.340 20.066 1.00 26.66 C -ATOM 1145 NZ LYS A 141 61.885 110.220 19.553 1.00 33.52 N -ATOM 1146 H LYS A 141 56.488 108.633 15.617 1.00 0.00 H -ATOM 1147 HZ1 LYS A 141 62.618 109.759 18.971 1.00 0.00 H -ATOM 1148 HZ2 LYS A 141 61.535 111.068 19.061 1.00 0.00 H -ATOM 1149 HZ3 LYS A 141 62.489 110.540 20.343 1.00 0.00 H -ATOM 1150 N ASN A 142 56.582 112.274 17.682 1.00 25.01 N -ATOM 1151 CA ASN A 142 56.805 113.672 17.255 1.00 25.84 C -ATOM 1152 C ASN A 142 58.024 114.348 17.904 1.00 24.25 C -ATOM 1153 O ASN A 142 58.439 115.452 17.504 1.00 17.05 O -ATOM 1154 CB ASN A 142 55.565 114.550 17.554 1.00 26.53 C -ATOM 1155 CG ASN A 142 54.322 114.083 16.825 1.00 26.39 C -ATOM 1156 OD1 ASN A 142 54.077 114.425 15.662 1.00 26.82 O -ATOM 1157 ND2 ASN A 142 53.487 113.306 17.509 1.00 25.88 N -ATOM 1158 H ASN A 142 56.127 112.089 18.532 1.00 0.00 H -ATOM 1159 HD21 ASN A 142 52.727 112.917 17.035 1.00 0.00 H -ATOM 1160 HD22 ASN A 142 53.669 113.144 18.463 1.00 0.00 H -ATOM 1161 N SER A 143 58.593 113.669 18.905 1.00 23.12 N -ATOM 1162 CA SER A 143 59.674 114.183 19.705 1.00 30.30 C -ATOM 1163 C SER A 143 61.113 113.920 19.231 1.00 34.71 C -ATOM 1164 O SER A 143 61.379 112.800 18.782 1.00 34.04 O -ATOM 1165 CB SER A 143 59.446 113.637 21.085 1.00 28.24 C -ATOM 1166 OG SER A 143 59.154 112.259 20.929 1.00 32.83 O -ATOM 1167 H SER A 143 58.247 112.794 19.170 1.00 0.00 H -ATOM 1168 HG SER A 143 59.230 111.900 21.843 1.00 0.00 H -ATOM 1169 N THR A 144 61.999 114.946 19.415 1.00 40.42 N -ATOM 1170 CA THR A 144 63.430 115.080 19.064 1.00 42.59 C -ATOM 1171 C THR A 144 64.056 113.777 19.459 1.00 43.36 C -ATOM 1172 O THR A 144 64.456 113.011 18.589 1.00 49.56 O -ATOM 1173 CB THR A 144 64.155 116.238 19.859 1.00 45.03 C -ATOM 1174 OG1 THR A 144 63.154 117.120 20.388 1.00 45.05 O -ATOM 1175 CG2 THR A 144 65.131 117.003 18.976 1.00 46.02 C -ATOM 1176 H THR A 144 61.655 115.736 19.883 1.00 0.00 H -ATOM 1177 HG1 THR A 144 63.450 118.034 20.267 1.00 0.00 H -ATOM 1178 N ASP A 145 64.046 113.613 20.778 1.00 43.10 N -ATOM 1179 CA ASP A 145 64.269 112.374 21.422 1.00 42.36 C -ATOM 1180 C ASP A 145 64.101 112.540 22.894 1.00 41.75 C -ATOM 1181 O ASP A 145 64.010 113.592 23.532 1.00 38.28 O -ATOM 1182 CB ASP A 145 65.648 111.799 21.134 1.00 48.18 C -ATOM 1183 CG ASP A 145 65.511 110.462 20.394 1.00 55.21 C -ATOM 1184 OD1 ASP A 145 64.390 110.026 20.086 1.00 55.44 O -ATOM 1185 OD2 ASP A 145 66.522 109.792 20.170 1.00 60.17 O -ATOM 1186 H ASP A 145 63.978 114.378 21.392 1.00 0.00 H -ATOM 1187 N GLU A 146 63.805 111.348 23.291 1.00 45.44 N -ATOM 1188 CA GLU A 146 63.523 110.989 24.658 1.00 53.16 C -ATOM 1189 C GLU A 146 64.377 109.768 25.101 1.00 55.68 C -ATOM 1190 O GLU A 146 64.214 109.329 26.255 1.00 55.83 O -ATOM 1191 CB GLU A 146 62.013 110.705 24.766 1.00 56.11 C -ATOM 1192 CG GLU A 146 61.094 111.921 24.514 1.00 57.78 C -ATOM 1193 CD GLU A 146 59.632 111.543 24.310 1.00 58.74 C -ATOM 1194 OE1 GLU A 146 59.375 110.699 23.439 1.00 59.54 O -ATOM 1195 OE2 GLU A 146 58.759 112.104 24.994 1.00 57.54 O -ATOM 1196 H GLU A 146 63.813 110.652 22.614 1.00 0.00 H -ATOM 1197 N PRO A 147 65.318 109.130 24.349 1.00 51.46 N -ATOM 1198 CA PRO A 147 65.199 108.563 23.025 1.00 44.68 C -ATOM 1199 C PRO A 147 63.847 108.193 22.456 1.00 37.88 C -ATOM 1200 O PRO A 147 63.001 109.061 22.250 1.00 35.00 O -ATOM 1201 CB PRO A 147 66.182 107.397 23.087 1.00 47.22 C -ATOM 1202 CG PRO A 147 67.347 108.093 23.697 1.00 49.43 C -ATOM 1203 CD PRO A 147 66.731 109.049 24.724 1.00 51.32 C -ATOM 1204 N SER A 148 63.543 106.961 22.174 1.00 31.31 N -ATOM 1205 CA SER A 148 62.352 106.696 21.467 1.00 28.08 C -ATOM 1206 C SER A 148 61.607 105.952 22.529 1.00 30.61 C -ATOM 1207 O SER A 148 61.718 104.734 22.569 1.00 33.58 O -ATOM 1208 CB SER A 148 62.833 105.936 20.273 1.00 24.06 C -ATOM 1209 OG SER A 148 63.700 104.882 20.667 1.00 18.37 O -ATOM 1210 H SER A 148 63.991 106.197 22.617 1.00 0.00 H -ATOM 1211 HG SER A 148 63.183 104.435 21.394 1.00 0.00 H -ATOM 1212 N GLU A 149 60.957 106.709 23.405 1.00 31.59 N -ATOM 1213 CA GLU A 149 60.307 106.113 24.538 1.00 34.64 C -ATOM 1214 C GLU A 149 58.834 105.861 24.635 1.00 35.61 C -ATOM 1215 O GLU A 149 58.030 106.429 23.890 1.00 35.21 O -ATOM 1216 CB GLU A 149 60.740 106.897 25.748 1.00 41.19 C -ATOM 1217 CG GLU A 149 62.226 106.613 25.951 1.00 54.28 C -ATOM 1218 CD GLU A 149 62.727 105.236 25.472 1.00 58.30 C -ATOM 1219 OE1 GLU A 149 62.175 104.209 25.891 1.00 59.62 O -ATOM 1220 OE2 GLU A 149 63.632 105.217 24.624 1.00 61.97 O -ATOM 1221 H GLU A 149 60.958 107.685 23.338 1.00 0.00 H -ATOM 1222 N LYS A 150 58.490 105.002 25.604 1.00 31.89 N -ATOM 1223 CA LYS A 150 57.090 104.689 25.895 1.00 31.52 C -ATOM 1224 C LYS A 150 56.208 105.923 26.110 1.00 32.85 C -ATOM 1225 O LYS A 150 55.049 105.914 25.726 1.00 31.17 O -ATOM 1226 CB LYS A 150 56.903 103.801 27.166 1.00 33.93 C -ATOM 1227 CG LYS A 150 57.553 104.318 28.447 1.00 36.10 C -ATOM 1228 CD LYS A 150 56.785 104.010 29.731 1.00 38.39 C -ATOM 1229 CE LYS A 150 57.427 104.763 30.931 1.00 40.58 C -ATOM 1230 NZ LYS A 150 57.647 106.199 30.726 1.00 42.04 N -ATOM 1231 H LYS A 150 59.229 104.529 26.049 1.00 0.00 H -ATOM 1232 HZ1 LYS A 150 56.791 106.728 30.442 1.00 0.00 H -ATOM 1233 HZ2 LYS A 150 58.021 106.699 31.553 1.00 0.00 H -ATOM 1234 HZ3 LYS A 150 58.309 106.419 29.945 1.00 0.00 H -ATOM 1235 N ASP A 151 56.715 107.021 26.685 1.00 33.23 N -ATOM 1236 CA ASP A 151 55.977 108.249 26.954 1.00 29.54 C -ATOM 1237 C ASP A 151 55.329 108.837 25.744 1.00 30.67 C -ATOM 1238 O ASP A 151 54.426 109.676 25.836 1.00 32.10 O -ATOM 1239 CB ASP A 151 56.888 109.253 27.509 1.00 31.37 C -ATOM 1240 CG ASP A 151 57.320 108.798 28.858 1.00 36.86 C -ATOM 1241 OD1 ASP A 151 58.203 107.942 28.926 1.00 42.73 O -ATOM 1242 OD2 ASP A 151 56.736 109.226 29.843 1.00 38.09 O -ATOM 1243 H ASP A 151 57.667 107.034 26.915 1.00 0.00 H -ATOM 1244 N ALA A 152 55.824 108.418 24.591 1.00 30.24 N -ATOM 1245 CA ALA A 152 55.197 108.681 23.338 1.00 28.12 C -ATOM 1246 C ALA A 152 53.999 107.702 23.311 1.00 30.07 C -ATOM 1247 O ALA A 152 53.929 106.791 22.504 1.00 30.34 O -ATOM 1248 CB ALA A 152 56.265 108.416 22.280 1.00 21.84 C -ATOM 1249 H ALA A 152 56.648 107.891 24.582 1.00 0.00 H -ATOM 1250 N LEU A 153 53.056 107.836 24.269 1.00 32.24 N -ATOM 1251 CA LEU A 153 51.775 107.149 24.474 1.00 30.99 C -ATOM 1252 C LEU A 153 50.916 108.207 25.179 1.00 27.49 C -ATOM 1253 O LEU A 153 51.033 108.584 26.360 1.00 23.06 O -ATOM 1254 CB LEU A 153 51.973 105.934 25.320 1.00 31.46 C -ATOM 1255 CG LEU A 153 52.609 104.879 24.418 1.00 33.20 C -ATOM 1256 CD1 LEU A 153 52.843 103.611 25.174 1.00 33.63 C -ATOM 1257 CD2 LEU A 153 51.702 104.608 23.235 1.00 37.51 C -ATOM 1258 H LEU A 153 53.201 108.531 24.935 1.00 0.00 H -ATOM 1259 N GLN A 154 50.159 108.662 24.161 1.00 24.26 N -ATOM 1260 CA GLN A 154 49.430 109.907 24.020 1.00 19.71 C -ATOM 1261 C GLN A 154 47.971 109.678 23.584 1.00 20.11 C -ATOM 1262 O GLN A 154 47.729 108.584 23.075 1.00 25.29 O -ATOM 1263 CB GLN A 154 50.262 110.681 22.972 1.00 20.38 C -ATOM 1264 CG GLN A 154 50.164 110.143 21.515 1.00 18.57 C -ATOM 1265 CD GLN A 154 51.167 110.617 20.450 1.00 19.75 C -ATOM 1266 OE1 GLN A 154 52.204 109.985 20.174 1.00 16.35 O -ATOM 1267 NE2 GLN A 154 50.858 111.712 19.773 1.00 18.68 N -ATOM 1268 H GLN A 154 50.001 108.032 23.426 1.00 0.00 H -ATOM 1269 HE21 GLN A 154 51.529 112.053 19.149 1.00 0.00 H -ATOM 1270 HE22 GLN A 154 50.011 112.181 19.951 1.00 0.00 H -ATOM 1271 N PRO A 155 46.995 110.620 23.657 1.00 20.07 N -ATOM 1272 CA PRO A 155 45.586 110.522 23.232 1.00 17.83 C -ATOM 1273 C PRO A 155 45.222 109.991 21.865 1.00 15.23 C -ATOM 1274 O PRO A 155 45.732 110.443 20.837 1.00 15.20 O -ATOM 1275 CB PRO A 155 45.031 111.916 23.389 1.00 16.23 C -ATOM 1276 CG PRO A 155 46.230 112.765 23.139 1.00 16.06 C -ATOM 1277 CD PRO A 155 47.230 112.023 23.998 1.00 19.33 C -ATOM 1278 N GLY A 156 44.224 109.113 21.840 1.00 18.46 N -ATOM 1279 CA GLY A 156 43.783 108.372 20.657 1.00 15.91 C -ATOM 1280 C GLY A 156 43.353 109.165 19.440 1.00 17.04 C -ATOM 1281 O GLY A 156 43.263 108.612 18.335 1.00 12.36 O -ATOM 1282 H GLY A 156 43.750 108.930 22.679 1.00 0.00 H -ATOM 1283 N ARG A 157 43.077 110.469 19.605 1.00 18.23 N -ATOM 1284 CA ARG A 157 42.751 111.268 18.441 1.00 18.86 C -ATOM 1285 C ARG A 157 44.058 111.618 17.769 1.00 13.57 C -ATOM 1286 O ARG A 157 44.085 112.334 16.783 1.00 10.50 O -ATOM 1287 CB ARG A 157 42.017 112.565 18.797 1.00 26.51 C -ATOM 1288 CG ARG A 157 40.882 112.906 17.783 1.00 35.56 C -ATOM 1289 CD ARG A 157 41.236 113.207 16.269 1.00 41.30 C -ATOM 1290 NE ARG A 157 41.396 112.113 15.291 1.00 46.22 N -ATOM 1291 CZ ARG A 157 42.390 112.011 14.362 1.00 46.66 C -ATOM 1292 NH1 ARG A 157 43.499 112.752 14.388 1.00 48.16 N -ATOM 1293 NH2 ARG A 157 42.369 111.049 13.444 1.00 47.57 N -ATOM 1294 H ARG A 157 42.959 110.826 20.515 1.00 0.00 H -ATOM 1295 HE ARG A 157 40.737 111.387 15.394 1.00 0.00 H -ATOM 1296 HH11 ARG A 157 43.685 113.277 15.229 1.00 0.00 H -ATOM 1297 HH12 ARG A 157 44.276 112.578 13.780 1.00 0.00 H -ATOM 1298 HH21 ARG A 157 41.664 110.342 13.461 1.00 0.00 H -ATOM 1299 HH22 ARG A 157 43.145 110.871 12.828 1.00 0.00 H -ATOM 1300 N ASN A 158 45.203 111.184 18.224 1.00 11.27 N -ATOM 1301 CA ASN A 158 46.425 111.467 17.519 1.00 11.95 C -ATOM 1302 C ASN A 158 46.867 110.339 16.608 1.00 12.43 C -ATOM 1303 O ASN A 158 47.929 110.394 15.961 1.00 14.95 O -ATOM 1304 CB ASN A 158 47.498 111.744 18.526 1.00 17.43 C -ATOM 1305 CG ASN A 158 47.418 113.074 19.245 1.00 20.82 C -ATOM 1306 OD1 ASN A 158 48.374 113.424 19.930 1.00 27.41 O -ATOM 1307 ND2 ASN A 158 46.368 113.885 19.206 1.00 23.74 N -ATOM 1308 H ASN A 158 45.247 110.660 19.049 1.00 0.00 H -ATOM 1309 HD21 ASN A 158 46.459 114.699 19.745 1.00 0.00 H -ATOM 1310 HD22 ASN A 158 45.578 113.652 18.677 1.00 0.00 H -ATOM 1311 N LEU A 159 46.063 109.282 16.627 1.00 7.27 N -ATOM 1312 CA LEU A 159 46.333 108.086 15.872 1.00 4.70 C -ATOM 1313 C LEU A 159 46.383 108.457 14.423 1.00 6.35 C -ATOM 1314 O LEU A 159 45.685 109.418 14.088 1.00 4.72 O -ATOM 1315 CB LEU A 159 45.241 107.111 16.098 1.00 2.00 C -ATOM 1316 CG LEU A 159 45.383 106.325 17.343 1.00 2.00 C -ATOM 1317 CD1 LEU A 159 44.132 105.557 17.658 1.00 2.00 C -ATOM 1318 CD2 LEU A 159 46.530 105.396 17.138 1.00 2.90 C -ATOM 1319 H LEU A 159 45.220 109.317 17.114 1.00 0.00 H -ATOM 1320 N VAL A 160 47.214 107.834 13.579 1.00 5.75 N -ATOM 1321 CA VAL A 160 47.137 108.149 12.157 1.00 6.82 C -ATOM 1322 C VAL A 160 46.445 107.048 11.335 1.00 7.96 C -ATOM 1323 O VAL A 160 45.865 107.287 10.262 1.00 8.51 O -ATOM 1324 CB VAL A 160 48.576 108.458 11.568 1.00 7.86 C -ATOM 1325 CG1 VAL A 160 49.155 109.620 12.377 1.00 14.02 C -ATOM 1326 CG2 VAL A 160 49.526 107.282 11.611 1.00 9.17 C -ATOM 1327 H VAL A 160 47.908 107.240 13.921 1.00 0.00 H -ATOM 1328 N ALA A 161 46.460 105.850 11.915 1.00 2.62 N -ATOM 1329 CA ALA A 161 45.931 104.654 11.338 1.00 2.00 C -ATOM 1330 C ALA A 161 45.463 103.857 12.535 1.00 4.12 C -ATOM 1331 O ALA A 161 46.054 103.871 13.613 1.00 5.23 O -ATOM 1332 CB ALA A 161 47.002 103.840 10.672 1.00 2.00 C -ATOM 1333 H ALA A 161 46.787 105.783 12.838 1.00 0.00 H -ATOM 1334 N ALA A 162 44.421 103.112 12.387 1.00 4.05 N -ATOM 1335 CA ALA A 162 43.972 102.252 13.438 1.00 6.14 C -ATOM 1336 C ALA A 162 43.108 101.224 12.702 1.00 7.31 C -ATOM 1337 O ALA A 162 42.809 101.448 11.505 1.00 6.08 O -ATOM 1338 CB ALA A 162 43.155 103.093 14.427 1.00 6.07 C -ATOM 1339 H ALA A 162 43.942 103.085 11.527 1.00 0.00 H -ATOM 1340 N GLY A 163 42.717 100.087 13.321 1.00 2.00 N -ATOM 1341 CA GLY A 163 41.824 99.116 12.684 1.00 2.00 C -ATOM 1342 C GLY A 163 41.954 97.757 13.318 1.00 2.99 C -ATOM 1343 O GLY A 163 42.608 97.631 14.358 1.00 7.13 O -ATOM 1344 H GLY A 163 43.072 99.858 14.205 1.00 0.00 H -ATOM 1345 N TYR A 164 41.353 96.727 12.744 1.00 3.34 N -ATOM 1346 CA TYR A 164 41.472 95.374 13.274 1.00 2.00 C -ATOM 1347 C TYR A 164 41.385 94.407 12.112 1.00 4.30 C -ATOM 1348 O TYR A 164 40.980 94.807 11.003 1.00 9.05 O -ATOM 1349 CB TYR A 164 40.362 95.006 14.285 1.00 5.02 C -ATOM 1350 CG TYR A 164 38.934 95.267 13.836 1.00 7.23 C -ATOM 1351 CD1 TYR A 164 38.225 94.358 13.071 1.00 8.96 C -ATOM 1352 CD2 TYR A 164 38.376 96.486 14.144 1.00 8.38 C -ATOM 1353 CE1 TYR A 164 36.993 94.701 12.564 1.00 10.65 C -ATOM 1354 CE2 TYR A 164 37.150 96.834 13.632 1.00 11.36 C -ATOM 1355 CZ TYR A 164 36.487 95.950 12.828 1.00 12.61 C -ATOM 1356 OH TYR A 164 35.298 96.357 12.273 1.00 16.31 O -ATOM 1357 H TYR A 164 40.936 96.828 11.855 1.00 0.00 H -ATOM 1358 HH TYR A 164 35.090 97.223 12.661 1.00 0.00 H -ATOM 1359 N ALA A 165 41.828 93.176 12.382 1.00 2.00 N -ATOM 1360 CA ALA A 165 41.761 92.053 11.461 1.00 2.00 C -ATOM 1361 C ALA A 165 40.800 91.139 12.182 1.00 2.24 C -ATOM 1362 O ALA A 165 41.075 90.854 13.348 1.00 3.20 O -ATOM 1363 CB ALA A 165 43.068 91.307 11.345 1.00 2.00 C -ATOM 1364 H ALA A 165 42.162 92.967 13.285 1.00 0.00 H -ATOM 1365 N LEU A 166 39.690 90.724 11.571 1.00 2.90 N -ATOM 1366 CA LEU A 166 38.666 89.864 12.169 1.00 7.96 C -ATOM 1367 C LEU A 166 38.917 88.426 11.716 1.00 7.09 C -ATOM 1368 O LEU A 166 39.284 88.283 10.551 1.00 12.83 O -ATOM 1369 CB LEU A 166 37.288 90.346 11.692 1.00 6.47 C -ATOM 1370 CG LEU A 166 36.064 89.519 12.081 1.00 2.69 C -ATOM 1371 CD1 LEU A 166 35.943 89.446 13.578 1.00 4.91 C -ATOM 1372 CD2 LEU A 166 34.833 90.126 11.498 1.00 2.00 C -ATOM 1373 H LEU A 166 39.594 90.932 10.628 1.00 0.00 H -ATOM 1374 N TYR A 167 38.763 87.331 12.458 1.00 8.24 N -ATOM 1375 CA TYR A 167 39.005 85.982 11.919 1.00 9.42 C -ATOM 1376 C TYR A 167 37.696 85.213 12.165 1.00 11.93 C -ATOM 1377 O TYR A 167 37.474 84.724 13.272 1.00 12.99 O -ATOM 1378 CB TYR A 167 40.183 85.291 12.646 1.00 6.04 C -ATOM 1379 CG TYR A 167 41.509 86.047 12.645 1.00 8.78 C -ATOM 1380 CD1 TYR A 167 42.349 85.979 11.563 1.00 7.03 C -ATOM 1381 CD2 TYR A 167 41.858 86.839 13.728 1.00 9.32 C -ATOM 1382 CE1 TYR A 167 43.515 86.709 11.560 1.00 9.89 C -ATOM 1383 CE2 TYR A 167 43.010 87.602 13.714 1.00 8.49 C -ATOM 1384 CZ TYR A 167 43.830 87.547 12.614 1.00 10.69 C -ATOM 1385 OH TYR A 167 44.938 88.372 12.520 1.00 7.40 O -ATOM 1386 H TYR A 167 38.373 87.410 13.350 1.00 0.00 H -ATOM 1387 HH TYR A 167 45.459 88.129 11.754 1.00 0.00 H -ATOM 1388 N GLY A 168 36.773 85.156 11.197 1.00 10.67 N -ATOM 1389 CA GLY A 168 35.472 84.534 11.340 1.00 9.84 C -ATOM 1390 C GLY A 168 35.257 83.714 10.100 1.00 12.40 C -ATOM 1391 O GLY A 168 36.207 83.091 9.630 1.00 11.00 O -ATOM 1392 H GLY A 168 36.989 85.529 10.317 1.00 0.00 H -ATOM 1393 N SER A 169 34.039 83.726 9.550 1.00 14.35 N -ATOM 1394 CA SER A 169 33.675 82.994 8.336 1.00 9.86 C -ATOM 1395 C SER A 169 34.681 83.194 7.234 1.00 8.60 C -ATOM 1396 O SER A 169 35.029 82.259 6.531 1.00 13.38 O -ATOM 1397 CB SER A 169 32.342 83.458 7.788 1.00 16.02 C -ATOM 1398 OG SER A 169 31.306 83.784 8.728 1.00 21.81 O -ATOM 1399 H SER A 169 33.321 84.224 10.002 1.00 0.00 H -ATOM 1400 HG SER A 169 30.487 83.863 8.225 1.00 0.00 H -ATOM 1401 N ALA A 170 35.201 84.422 7.176 1.00 8.10 N -ATOM 1402 CA ALA A 170 36.193 84.942 6.246 1.00 6.50 C -ATOM 1403 C ALA A 170 37.105 85.880 7.056 1.00 9.94 C -ATOM 1404 O ALA A 170 36.763 86.155 8.217 1.00 15.77 O -ATOM 1405 CB ALA A 170 35.496 85.738 5.183 1.00 2.00 C -ATOM 1406 H ALA A 170 34.941 85.066 7.864 1.00 0.00 H -ATOM 1407 N THR A 171 38.221 86.411 6.523 1.00 11.63 N -ATOM 1408 CA THR A 171 39.156 87.262 7.261 1.00 7.77 C -ATOM 1409 C THR A 171 39.162 88.698 6.730 1.00 5.44 C -ATOM 1410 O THR A 171 39.504 88.918 5.565 1.00 6.50 O -ATOM 1411 CB THR A 171 40.578 86.614 7.170 1.00 5.82 C -ATOM 1412 OG1 THR A 171 40.491 85.171 7.217 1.00 5.50 O -ATOM 1413 CG2 THR A 171 41.414 87.049 8.360 1.00 2.19 C -ATOM 1414 H THR A 171 38.470 86.182 5.604 1.00 0.00 H -ATOM 1415 HG1 THR A 171 41.171 84.845 7.844 1.00 0.00 H -ATOM 1416 N MET A 172 38.815 89.705 7.528 1.00 7.67 N -ATOM 1417 CA MET A 172 38.710 91.097 7.089 1.00 6.96 C -ATOM 1418 C MET A 172 39.676 91.979 7.829 1.00 7.01 C -ATOM 1419 O MET A 172 39.836 91.802 9.035 1.00 7.33 O -ATOM 1420 CB MET A 172 37.349 91.722 7.352 1.00 7.86 C -ATOM 1421 CG MET A 172 36.325 91.409 6.292 1.00 15.40 C -ATOM 1422 SD MET A 172 35.954 92.689 5.066 1.00 19.96 S -ATOM 1423 CE MET A 172 35.061 93.718 6.195 1.00 12.25 C -ATOM 1424 H MET A 172 38.715 89.522 8.487 1.00 0.00 H -ATOM 1425 N LEU A 173 40.309 92.911 7.119 1.00 8.59 N -ATOM 1426 CA LEU A 173 41.187 93.923 7.672 1.00 5.03 C -ATOM 1427 C LEU A 173 40.376 95.155 7.368 1.00 3.07 C -ATOM 1428 O LEU A 173 40.079 95.488 6.226 1.00 2.00 O -ATOM 1429 CB LEU A 173 42.474 93.911 6.919 1.00 6.29 C -ATOM 1430 CG LEU A 173 43.592 94.875 7.197 1.00 9.15 C -ATOM 1431 CD1 LEU A 173 43.906 95.129 8.661 1.00 7.99 C -ATOM 1432 CD2 LEU A 173 44.769 94.201 6.578 1.00 10.88 C -ATOM 1433 H LEU A 173 40.137 92.954 6.154 1.00 0.00 H -ATOM 1434 N VAL A 174 39.890 95.768 8.419 1.00 6.55 N -ATOM 1435 CA VAL A 174 39.043 96.954 8.376 1.00 5.65 C -ATOM 1436 C VAL A 174 40.080 97.964 8.763 1.00 2.00 C -ATOM 1437 O VAL A 174 40.731 97.743 9.796 1.00 4.54 O -ATOM 1438 CB VAL A 174 37.923 96.778 9.450 1.00 6.84 C -ATOM 1439 CG1 VAL A 174 37.459 98.112 9.967 1.00 6.86 C -ATOM 1440 CG2 VAL A 174 36.739 96.056 8.836 1.00 4.05 C -ATOM 1441 H VAL A 174 40.205 95.479 9.304 1.00 0.00 H -ATOM 1442 N LEU A 175 40.244 99.019 7.991 1.00 2.00 N -ATOM 1443 CA LEU A 175 41.305 99.941 8.288 1.00 2.00 C -ATOM 1444 C LEU A 175 40.873 101.389 8.243 1.00 2.00 C -ATOM 1445 O LEU A 175 40.277 101.856 7.260 1.00 2.00 O -ATOM 1446 CB LEU A 175 42.444 99.683 7.304 1.00 2.00 C -ATOM 1447 CG LEU A 175 43.685 100.574 7.456 1.00 2.69 C -ATOM 1448 CD1 LEU A 175 44.498 100.194 8.694 1.00 2.00 C -ATOM 1449 CD2 LEU A 175 44.432 100.510 6.143 1.00 2.00 C -ATOM 1450 H LEU A 175 39.656 99.189 7.228 1.00 0.00 H -ATOM 1451 N ALA A 176 41.212 102.101 9.309 1.00 2.00 N -ATOM 1452 CA ALA A 176 40.838 103.500 9.414 1.00 4.56 C -ATOM 1453 C ALA A 176 42.059 104.391 9.456 1.00 7.67 C -ATOM 1454 O ALA A 176 43.054 104.173 10.159 1.00 5.78 O -ATOM 1455 CB ALA A 176 40.036 103.759 10.657 1.00 2.00 C -ATOM 1456 H ALA A 176 41.802 101.718 9.988 1.00 0.00 H -ATOM 1457 N MET A 177 41.983 105.393 8.601 1.00 8.75 N -ATOM 1458 CA MET A 177 43.049 106.369 8.460 1.00 12.88 C -ATOM 1459 C MET A 177 42.505 107.802 8.439 1.00 13.49 C -ATOM 1460 O MET A 177 41.319 108.035 8.709 1.00 14.37 O -ATOM 1461 CB MET A 177 43.822 106.092 7.180 1.00 10.98 C -ATOM 1462 CG MET A 177 44.631 104.823 7.274 1.00 9.69 C -ATOM 1463 SD MET A 177 45.953 104.752 6.053 1.00 15.53 S -ATOM 1464 CE MET A 177 45.011 104.895 4.561 1.00 13.29 C -ATOM 1465 H MET A 177 41.155 105.496 8.078 1.00 0.00 H -ATOM 1466 N VAL A 178 43.277 108.850 8.193 1.00 14.45 N -ATOM 1467 CA VAL A 178 42.699 110.197 8.159 1.00 19.74 C -ATOM 1468 C VAL A 178 41.547 110.330 7.160 1.00 18.80 C -ATOM 1469 O VAL A 178 40.489 110.853 7.496 1.00 20.78 O -ATOM 1470 CB VAL A 178 43.886 111.132 7.882 1.00 20.29 C -ATOM 1471 CG1 VAL A 178 43.467 112.399 7.251 1.00 17.30 C -ATOM 1472 CG2 VAL A 178 44.534 111.485 9.227 1.00 22.59 C -ATOM 1473 H VAL A 178 44.243 108.705 8.113 1.00 0.00 H -ATOM 1474 N ASN A 179 41.663 109.774 5.983 1.00 21.88 N -ATOM 1475 CA ASN A 179 40.654 109.849 4.939 1.00 23.60 C -ATOM 1476 C ASN A 179 39.417 108.968 5.131 1.00 22.40 C -ATOM 1477 O ASN A 179 38.553 108.984 4.244 1.00 25.09 O -ATOM 1478 CB ASN A 179 41.293 109.468 3.612 1.00 25.92 C -ATOM 1479 CG ASN A 179 41.808 108.025 3.702 1.00 29.84 C -ATOM 1480 OD1 ASN A 179 42.899 107.791 4.224 1.00 32.35 O -ATOM 1481 ND2 ASN A 179 41.061 106.992 3.314 1.00 31.14 N -ATOM 1482 H ASN A 179 42.478 109.255 5.790 1.00 0.00 H -ATOM 1483 HD21 ASN A 179 41.452 106.097 3.369 1.00 0.00 H -ATOM 1484 HD22 ASN A 179 40.161 107.191 2.977 1.00 0.00 H -ATOM 1485 N GLY A 180 39.282 108.131 6.164 1.00 18.62 N -ATOM 1486 CA GLY A 180 38.086 107.304 6.255 1.00 15.92 C -ATOM 1487 C GLY A 180 38.316 105.852 6.670 1.00 13.56 C -ATOM 1488 O GLY A 180 39.404 105.478 7.141 1.00 16.18 O -ATOM 1489 H GLY A 180 39.992 107.997 6.826 1.00 0.00 H -ATOM 1490 N VAL A 181 37.283 105.019 6.490 1.00 9.08 N -ATOM 1491 CA VAL A 181 37.345 103.626 6.902 1.00 9.37 C -ATOM 1492 C VAL A 181 37.234 102.743 5.658 1.00 12.84 C -ATOM 1493 O VAL A 181 36.375 103.038 4.821 1.00 13.68 O -ATOM 1494 CB VAL A 181 36.204 103.325 7.875 1.00 5.61 C -ATOM 1495 CG1 VAL A 181 36.446 102.016 8.577 1.00 6.68 C -ATOM 1496 CG2 VAL A 181 36.213 104.286 9.018 1.00 8.22 C -ATOM 1497 H VAL A 181 36.495 105.294 5.992 1.00 0.00 H -ATOM 1498 N ASN A 182 38.075 101.718 5.433 1.00 12.31 N -ATOM 1499 CA ASN A 182 37.948 100.859 4.270 1.00 8.15 C -ATOM 1500 C ASN A 182 37.966 99.378 4.634 1.00 8.44 C -ATOM 1501 O ASN A 182 38.608 98.993 5.628 1.00 15.42 O -ATOM 1502 CB ASN A 182 39.060 101.185 3.336 1.00 8.31 C -ATOM 1503 CG ASN A 182 38.852 102.524 2.663 1.00 9.19 C -ATOM 1504 OD1 ASN A 182 38.187 102.673 1.646 1.00 10.61 O -ATOM 1505 ND2 ASN A 182 39.398 103.589 3.200 1.00 10.21 N -ATOM 1506 H ASN A 182 38.757 101.501 6.107 1.00 0.00 H -ATOM 1507 HD21 ASN A 182 39.264 104.436 2.736 1.00 0.00 H -ATOM 1508 HD22 ASN A 182 39.912 103.478 4.026 1.00 0.00 H -ATOM 1509 N CYS A 183 37.267 98.511 3.895 1.00 7.79 N -ATOM 1510 CA CYS A 183 37.201 97.100 4.222 1.00 11.40 C -ATOM 1511 C CYS A 183 37.821 96.232 3.144 1.00 6.93 C -ATOM 1512 O CYS A 183 37.479 96.335 1.968 1.00 6.00 O -ATOM 1513 CB CYS A 183 35.755 96.732 4.426 1.00 13.35 C -ATOM 1514 SG CYS A 183 35.039 97.532 5.879 1.00 21.57 S -ATOM 1515 H CYS A 183 36.781 98.813 3.099 1.00 0.00 H -ATOM 1516 N PHE A 184 38.756 95.362 3.510 1.00 7.86 N -ATOM 1517 CA PHE A 184 39.517 94.525 2.601 1.00 10.04 C -ATOM 1518 C PHE A 184 39.348 93.125 3.138 1.00 13.64 C -ATOM 1519 O PHE A 184 39.435 92.907 4.358 1.00 18.45 O -ATOM 1520 CB PHE A 184 41.019 94.807 2.621 1.00 6.00 C -ATOM 1521 CG PHE A 184 41.460 96.205 2.244 1.00 4.78 C -ATOM 1522 CD1 PHE A 184 41.749 96.504 0.928 1.00 4.63 C -ATOM 1523 CD2 PHE A 184 41.601 97.163 3.220 1.00 5.02 C -ATOM 1524 CE1 PHE A 184 42.178 97.773 0.586 1.00 7.78 C -ATOM 1525 CE2 PHE A 184 42.007 98.440 2.872 1.00 6.14 C -ATOM 1526 CZ PHE A 184 42.298 98.742 1.557 1.00 6.55 C -ATOM 1527 H PHE A 184 38.974 95.257 4.463 1.00 0.00 H -ATOM 1528 N MET A 185 39.172 92.145 2.258 1.00 12.42 N -ATOM 1529 CA MET A 185 38.936 90.785 2.701 1.00 7.73 C -ATOM 1530 C MET A 185 40.074 89.939 2.183 1.00 5.25 C -ATOM 1531 O MET A 185 40.622 90.242 1.123 1.00 5.06 O -ATOM 1532 CB MET A 185 37.592 90.379 2.144 1.00 10.75 C -ATOM 1533 CG MET A 185 37.228 88.979 2.500 1.00 13.22 C -ATOM 1534 SD MET A 185 35.534 88.557 2.075 1.00 12.70 S -ATOM 1535 CE MET A 185 34.950 89.057 3.672 1.00 15.53 C -ATOM 1536 H MET A 185 39.286 92.312 1.299 1.00 0.00 H -ATOM 1537 N LEU A 186 40.509 88.914 2.893 1.00 2.00 N -ATOM 1538 CA LEU A 186 41.603 88.132 2.392 1.00 5.44 C -ATOM 1539 C LEU A 186 41.077 87.232 1.308 1.00 8.17 C -ATOM 1540 O LEU A 186 40.164 86.469 1.552 1.00 8.12 O -ATOM 1541 CB LEU A 186 42.211 87.220 3.435 1.00 7.08 C -ATOM 1542 CG LEU A 186 43.710 86.863 3.487 1.00 6.88 C -ATOM 1543 CD1 LEU A 186 43.775 85.484 4.074 1.00 5.87 C -ATOM 1544 CD2 LEU A 186 44.415 86.837 2.148 1.00 6.90 C -ATOM 1545 H LEU A 186 40.043 88.651 3.711 1.00 0.00 H -ATOM 1546 N ASP A 187 41.572 87.310 0.095 1.00 10.47 N -ATOM 1547 CA ASP A 187 41.313 86.268 -0.879 1.00 10.31 C -ATOM 1548 C ASP A 187 42.248 85.118 -0.492 1.00 11.28 C -ATOM 1549 O ASP A 187 43.472 85.259 -0.642 1.00 13.37 O -ATOM 1550 CB ASP A 187 41.669 86.741 -2.258 1.00 11.50 C -ATOM 1551 CG ASP A 187 41.358 85.757 -3.355 1.00 13.47 C -ATOM 1552 OD1 ASP A 187 41.498 84.544 -3.245 1.00 14.02 O -ATOM 1553 OD2 ASP A 187 40.846 86.164 -4.373 1.00 17.99 O -ATOM 1554 H ASP A 187 42.135 88.078 -0.146 1.00 0.00 H -ATOM 1555 N PRO A 188 41.827 83.936 -0.034 1.00 12.83 N -ATOM 1556 CA PRO A 188 42.743 82.879 0.408 1.00 12.15 C -ATOM 1557 C PRO A 188 43.399 82.199 -0.780 1.00 12.73 C -ATOM 1558 O PRO A 188 44.396 81.533 -0.592 1.00 19.24 O -ATOM 1559 CB PRO A 188 41.873 81.963 1.260 1.00 10.84 C -ATOM 1560 CG PRO A 188 40.549 82.055 0.545 1.00 8.84 C -ATOM 1561 CD PRO A 188 40.443 83.538 0.146 1.00 9.98 C -ATOM 1562 N ALA A 189 42.904 82.375 -2.001 1.00 13.14 N -ATOM 1563 CA ALA A 189 43.481 81.845 -3.204 1.00 11.09 C -ATOM 1564 C ALA A 189 44.666 82.667 -3.696 1.00 18.14 C -ATOM 1565 O ALA A 189 45.390 82.173 -4.567 1.00 23.87 O -ATOM 1566 CB ALA A 189 42.465 81.846 -4.297 1.00 8.85 C -ATOM 1567 H ALA A 189 42.140 82.976 -2.103 1.00 0.00 H -ATOM 1568 N ILE A 190 44.893 83.940 -3.317 1.00 14.45 N -ATOM 1569 CA ILE A 190 46.116 84.621 -3.731 1.00 8.10 C -ATOM 1570 C ILE A 190 46.843 85.249 -2.559 1.00 12.54 C -ATOM 1571 O ILE A 190 47.822 85.991 -2.753 1.00 15.45 O -ATOM 1572 CB ILE A 190 45.859 85.742 -4.802 1.00 4.47 C -ATOM 1573 CG1 ILE A 190 44.766 86.681 -4.368 1.00 4.21 C -ATOM 1574 CG2 ILE A 190 45.551 85.065 -6.138 1.00 6.90 C -ATOM 1575 CD1 ILE A 190 44.489 87.811 -5.366 1.00 2.00 C -ATOM 1576 H ILE A 190 44.168 84.438 -2.879 1.00 0.00 H -ATOM 1577 N GLY A 191 46.395 84.957 -1.333 1.00 14.19 N -ATOM 1578 CA GLY A 191 47.002 85.465 -0.118 1.00 11.25 C -ATOM 1579 C GLY A 191 47.205 86.955 -0.230 1.00 13.44 C -ATOM 1580 O GLY A 191 48.341 87.410 -0.102 1.00 14.06 O -ATOM 1581 H GLY A 191 45.585 84.411 -1.252 1.00 0.00 H -ATOM 1582 N GLU A 192 46.135 87.669 -0.598 1.00 15.08 N -ATOM 1583 CA GLU A 192 46.125 89.127 -0.772 1.00 13.84 C -ATOM 1584 C GLU A 192 44.855 89.733 -0.175 1.00 11.87 C -ATOM 1585 O GLU A 192 43.796 89.083 -0.161 1.00 12.75 O -ATOM 1586 CB GLU A 192 46.156 89.540 -2.234 1.00 14.67 C -ATOM 1587 CG GLU A 192 47.479 89.367 -2.923 1.00 17.97 C -ATOM 1588 CD GLU A 192 48.477 90.380 -2.427 1.00 21.07 C -ATOM 1589 OE1 GLU A 192 49.155 90.072 -1.454 1.00 26.81 O -ATOM 1590 OE2 GLU A 192 48.595 91.454 -3.007 1.00 25.23 O -ATOM 1591 H GLU A 192 45.274 87.215 -0.708 1.00 0.00 H -ATOM 1592 N PHE A 193 44.920 90.945 0.381 1.00 6.01 N -ATOM 1593 CA PHE A 193 43.747 91.523 0.982 1.00 3.87 C -ATOM 1594 C PHE A 193 43.243 92.450 -0.070 1.00 6.87 C -ATOM 1595 O PHE A 193 44.002 93.329 -0.492 1.00 11.88 O -ATOM 1596 CB PHE A 193 44.097 92.272 2.227 1.00 2.00 C -ATOM 1597 CG PHE A 193 44.370 91.384 3.433 1.00 2.00 C -ATOM 1598 CD1 PHE A 193 45.628 90.874 3.651 1.00 3.17 C -ATOM 1599 CD2 PHE A 193 43.408 91.231 4.398 1.00 2.00 C -ATOM 1600 CE1 PHE A 193 45.947 90.306 4.872 1.00 4.46 C -ATOM 1601 CE2 PHE A 193 43.742 90.656 5.613 1.00 2.00 C -ATOM 1602 CZ PHE A 193 45.011 90.206 5.864 1.00 2.00 C -ATOM 1603 H PHE A 193 45.740 91.469 0.275 1.00 0.00 H -ATOM 1604 N ILE A 194 42.028 92.196 -0.531 1.00 7.00 N -ATOM 1605 CA ILE A 194 41.417 92.927 -1.619 1.00 10.82 C -ATOM 1606 C ILE A 194 40.235 93.779 -1.136 1.00 12.65 C -ATOM 1607 O ILE A 194 39.428 93.312 -0.306 1.00 11.63 O -ATOM 1608 CB ILE A 194 40.993 91.874 -2.661 1.00 12.00 C -ATOM 1609 CG1 ILE A 194 42.197 91.141 -3.184 1.00 11.21 C -ATOM 1610 CG2 ILE A 194 40.358 92.544 -3.871 1.00 14.29 C -ATOM 1611 CD1 ILE A 194 41.761 89.773 -3.699 1.00 11.56 C -ATOM 1612 H ILE A 194 41.504 91.475 -0.113 1.00 0.00 H -ATOM 1613 N LEU A 195 40.154 95.024 -1.670 1.00 12.98 N -ATOM 1614 CA LEU A 195 39.152 96.033 -1.330 1.00 14.32 C -ATOM 1615 C LEU A 195 37.736 95.708 -1.730 1.00 12.11 C -ATOM 1616 O LEU A 195 37.330 95.809 -2.878 1.00 15.82 O -ATOM 1617 CB LEU A 195 39.555 97.346 -1.950 1.00 13.50 C -ATOM 1618 CG LEU A 195 38.659 98.568 -1.741 1.00 13.29 C -ATOM 1619 CD1 LEU A 195 38.513 98.980 -0.289 1.00 14.88 C -ATOM 1620 CD2 LEU A 195 39.315 99.703 -2.494 1.00 17.30 C -ATOM 1621 H LEU A 195 40.819 95.254 -2.351 1.00 0.00 H -ATOM 1622 N VAL A 196 36.975 95.336 -0.732 1.00 12.75 N -ATOM 1623 CA VAL A 196 35.613 94.886 -0.926 1.00 14.95 C -ATOM 1624 C VAL A 196 34.618 96.038 -0.758 1.00 20.03 C -ATOM 1625 O VAL A 196 34.002 96.501 -1.725 1.00 20.50 O -ATOM 1626 CB VAL A 196 35.500 93.727 0.076 1.00 11.98 C -ATOM 1627 CG1 VAL A 196 34.106 93.336 0.441 1.00 14.35 C -ATOM 1628 CG2 VAL A 196 36.109 92.553 -0.624 1.00 10.02 C -ATOM 1629 H VAL A 196 37.323 95.410 0.178 1.00 0.00 H -ATOM 1630 N ASP A 197 34.559 96.561 0.479 1.00 23.17 N -ATOM 1631 CA ASP A 197 33.667 97.637 0.896 1.00 24.04 C -ATOM 1632 C ASP A 197 34.426 98.946 1.085 1.00 20.53 C -ATOM 1633 O ASP A 197 35.452 98.996 1.767 1.00 19.68 O -ATOM 1634 CB ASP A 197 33.024 97.172 2.168 1.00 33.59 C -ATOM 1635 CG ASP A 197 31.824 97.983 2.611 1.00 42.11 C -ATOM 1636 OD1 ASP A 197 31.324 98.824 1.844 1.00 45.10 O -ATOM 1637 OD2 ASP A 197 31.408 97.749 3.752 1.00 44.48 O -ATOM 1638 H ASP A 197 35.232 96.277 1.128 1.00 0.00 H -ATOM 1639 N ARG A 198 33.986 100.057 0.546 1.00 22.73 N -ATOM 1640 CA ARG A 198 34.847 101.225 0.476 1.00 25.66 C -ATOM 1641 C ARG A 198 34.265 102.435 1.143 1.00 24.31 C -ATOM 1642 O ARG A 198 33.075 102.690 0.995 1.00 26.98 O -ATOM 1643 CB ARG A 198 35.136 101.578 -0.973 1.00 24.10 C -ATOM 1644 CG ARG A 198 36.176 102.667 -1.066 1.00 31.98 C -ATOM 1645 CD ARG A 198 36.678 102.811 -2.490 1.00 41.83 C -ATOM 1646 NE ARG A 198 37.843 103.701 -2.563 1.00 50.40 N -ATOM 1647 CZ ARG A 198 38.723 103.679 -3.588 1.00 54.00 C -ATOM 1648 NH1 ARG A 198 38.606 102.769 -4.578 1.00 53.68 N -ATOM 1649 NH2 ARG A 198 39.739 104.564 -3.588 1.00 54.86 N -ATOM 1650 H ARG A 198 33.020 100.125 0.369 1.00 0.00 H -ATOM 1651 HE ARG A 198 37.981 104.289 -1.786 1.00 0.00 H -ATOM 1652 HH11 ARG A 198 37.861 102.095 -4.547 1.00 0.00 H -ATOM 1653 HH12 ARG A 198 39.235 102.718 -5.353 1.00 0.00 H -ATOM 1654 HH21 ARG A 198 39.834 105.230 -2.845 1.00 0.00 H -ATOM 1655 HH22 ARG A 198 40.413 104.602 -4.328 1.00 0.00 H -ATOM 1656 N ASN A 199 35.106 103.179 1.864 1.00 21.28 N -ATOM 1657 CA ASN A 199 34.749 104.439 2.485 1.00 21.59 C -ATOM 1658 C ASN A 199 33.433 104.419 3.247 1.00 21.42 C -ATOM 1659 O ASN A 199 32.614 105.340 3.223 1.00 26.79 O -ATOM 1660 CB ASN A 199 34.727 105.478 1.390 1.00 23.61 C -ATOM 1661 CG ASN A 199 34.794 106.910 1.896 1.00 29.72 C -ATOM 1662 OD1 ASN A 199 34.366 107.323 3.010 1.00 26.65 O -ATOM 1663 ND2 ASN A 199 35.423 107.672 0.988 1.00 30.63 N -ATOM 1664 H ASN A 199 36.021 102.840 1.979 1.00 0.00 H -ATOM 1665 HD21 ASN A 199 35.567 108.620 1.203 1.00 0.00 H -ATOM 1666 HD22 ASN A 199 35.717 107.258 0.154 1.00 0.00 H -ATOM 1667 N VAL A 200 33.267 103.405 4.075 1.00 21.94 N -ATOM 1668 CA VAL A 200 32.019 103.170 4.795 1.00 20.00 C -ATOM 1669 C VAL A 200 31.655 104.130 5.949 1.00 19.85 C -ATOM 1670 O VAL A 200 32.500 104.748 6.644 1.00 19.04 O -ATOM 1671 CB VAL A 200 32.018 101.696 5.310 1.00 18.21 C -ATOM 1672 CG1 VAL A 200 32.553 100.818 4.206 1.00 17.06 C -ATOM 1673 CG2 VAL A 200 32.843 101.513 6.552 1.00 18.91 C -ATOM 1674 H VAL A 200 34.031 102.807 4.198 1.00 0.00 H -ATOM 1675 N LYS A 201 30.344 104.344 6.067 1.00 16.96 N -ATOM 1676 CA LYS A 201 29.814 105.171 7.129 1.00 19.41 C -ATOM 1677 C LYS A 201 28.915 104.338 8.047 1.00 17.12 C -ATOM 1678 O LYS A 201 28.497 103.296 7.555 1.00 18.39 O -ATOM 1679 CB LYS A 201 29.104 106.340 6.437 1.00 21.85 C -ATOM 1680 CG LYS A 201 30.021 107.589 6.274 1.00 25.71 C -ATOM 1681 CD LYS A 201 31.126 107.561 5.195 1.00 29.18 C -ATOM 1682 CE LYS A 201 32.477 108.141 5.693 1.00 35.06 C -ATOM 1683 NZ LYS A 201 33.559 107.173 5.523 1.00 36.25 N -ATOM 1684 H LYS A 201 29.706 103.844 5.516 1.00 0.00 H -ATOM 1685 HZ1 LYS A 201 33.319 106.300 6.047 1.00 0.00 H -ATOM 1686 HZ2 LYS A 201 33.610 106.948 4.500 1.00 0.00 H -ATOM 1687 HZ3 LYS A 201 34.453 107.571 5.845 1.00 0.00 H -ATOM 1688 N ILE A 202 28.581 104.622 9.315 1.00 14.87 N -ATOM 1689 CA ILE A 202 27.704 103.758 10.132 1.00 18.20 C -ATOM 1690 C ILE A 202 26.242 104.257 10.149 1.00 21.42 C -ATOM 1691 O ILE A 202 25.998 105.463 10.081 1.00 24.93 O -ATOM 1692 CB ILE A 202 28.222 103.647 11.618 1.00 13.34 C -ATOM 1693 CG1 ILE A 202 27.442 102.558 12.378 1.00 10.57 C -ATOM 1694 CG2 ILE A 202 28.038 104.967 12.342 1.00 13.04 C -ATOM 1695 CD1 ILE A 202 27.825 102.359 13.854 1.00 6.94 C -ATOM 1696 H ILE A 202 28.880 105.474 9.696 1.00 0.00 H -ATOM 1697 N LYS A 203 25.207 103.397 10.218 1.00 26.81 N -ATOM 1698 CA LYS A 203 23.816 103.859 10.242 1.00 24.41 C -ATOM 1699 C LYS A 203 23.549 104.734 11.456 1.00 27.39 C -ATOM 1700 O LYS A 203 23.945 104.403 12.572 1.00 31.61 O -ATOM 1701 CB LYS A 203 22.842 102.669 10.277 1.00 26.31 C -ATOM 1702 CG LYS A 203 22.910 101.796 9.026 1.00 25.61 C -ATOM 1703 CD LYS A 203 21.498 101.475 8.530 1.00 31.42 C -ATOM 1704 CE LYS A 203 20.894 100.130 8.982 1.00 34.11 C -ATOM 1705 NZ LYS A 203 20.788 100.002 10.431 1.00 35.26 N -ATOM 1706 H LYS A 203 25.413 102.444 10.253 1.00 0.00 H -ATOM 1707 HZ1 LYS A 203 20.309 100.814 10.866 1.00 0.00 H -ATOM 1708 HZ2 LYS A 203 20.335 99.108 10.698 1.00 0.00 H -ATOM 1709 HZ3 LYS A 203 21.765 99.956 10.804 1.00 0.00 H -ATOM 1710 N LYS A 204 22.892 105.857 11.205 1.00 29.45 N -ATOM 1711 CA LYS A 204 22.462 106.870 12.158 1.00 27.97 C -ATOM 1712 C LYS A 204 21.947 106.336 13.489 1.00 27.98 C -ATOM 1713 O LYS A 204 22.311 106.838 14.553 1.00 24.84 O -ATOM 1714 CB LYS A 204 21.420 107.675 11.394 1.00 31.11 C -ATOM 1715 CG LYS A 204 20.956 109.066 11.853 1.00 40.53 C -ATOM 1716 CD LYS A 204 19.867 109.113 12.948 1.00 44.78 C -ATOM 1717 CE LYS A 204 19.192 110.497 13.052 1.00 46.50 C -ATOM 1718 NZ LYS A 204 18.151 110.534 14.062 1.00 44.08 N -ATOM 1719 H LYS A 204 22.754 106.051 10.257 1.00 0.00 H -ATOM 1720 HZ1 LYS A 204 17.558 109.669 14.011 1.00 0.00 H -ATOM 1721 HZ2 LYS A 204 18.582 110.402 14.998 1.00 0.00 H -ATOM 1722 HZ3 LYS A 204 17.568 111.381 14.071 1.00 0.00 H -ATOM 1723 N LYS A 205 21.096 105.320 13.406 1.00 29.84 N -ATOM 1724 CA LYS A 205 20.511 104.624 14.543 1.00 30.71 C -ATOM 1725 C LYS A 205 20.244 103.191 14.037 1.00 28.46 C -ATOM 1726 O LYS A 205 20.266 102.960 12.804 1.00 27.82 O -ATOM 1727 CB LYS A 205 19.187 105.341 14.956 1.00 38.34 C -ATOM 1728 CG LYS A 205 18.635 105.202 16.424 1.00 41.78 C -ATOM 1729 CD LYS A 205 17.143 105.608 16.613 1.00 41.12 C -ATOM 1730 CE LYS A 205 16.674 105.748 18.076 1.00 40.88 C -ATOM 1731 NZ LYS A 205 17.489 106.660 18.860 1.00 38.97 N -ATOM 1732 H LYS A 205 20.883 104.950 12.526 1.00 0.00 H -ATOM 1733 HZ1 LYS A 205 18.490 106.408 18.784 1.00 0.00 H -ATOM 1734 HZ2 LYS A 205 17.353 107.633 18.520 1.00 0.00 H -ATOM 1735 HZ3 LYS A 205 17.262 106.598 19.878 1.00 0.00 H -ATOM 1736 N GLY A 206 19.999 102.173 14.864 1.00 25.48 N -ATOM 1737 CA GLY A 206 19.688 100.868 14.318 1.00 26.21 C -ATOM 1738 C GLY A 206 19.127 99.914 15.341 1.00 28.72 C -ATOM 1739 O GLY A 206 19.506 99.914 16.499 1.00 30.42 O -ATOM 1740 H GLY A 206 20.142 102.283 15.842 1.00 0.00 H -ATOM 1741 N SER A 207 18.256 99.004 14.931 1.00 30.37 N -ATOM 1742 CA SER A 207 17.586 98.070 15.834 1.00 30.58 C -ATOM 1743 C SER A 207 18.373 97.166 16.792 1.00 26.65 C -ATOM 1744 O SER A 207 17.738 96.208 17.233 1.00 28.76 O -ATOM 1745 CB SER A 207 16.639 97.195 14.947 1.00 32.68 C -ATOM 1746 OG SER A 207 17.183 96.687 13.719 1.00 34.65 O -ATOM 1747 H SER A 207 18.065 98.869 13.978 1.00 0.00 H -ATOM 1748 HG SER A 207 17.668 95.873 13.912 1.00 0.00 H -ATOM 1749 N ILE A 208 19.638 97.316 17.235 1.00 24.59 N -ATOM 1750 CA ILE A 208 20.302 96.264 18.029 1.00 20.06 C -ATOM 1751 C ILE A 208 21.112 96.837 19.172 1.00 18.31 C -ATOM 1752 O ILE A 208 21.729 97.886 18.998 1.00 21.63 O -ATOM 1753 CB ILE A 208 21.250 95.412 17.115 1.00 17.39 C -ATOM 1754 CG1 ILE A 208 20.461 94.725 15.988 1.00 17.97 C -ATOM 1755 CG2 ILE A 208 21.956 94.349 17.948 1.00 15.12 C -ATOM 1756 CD1 ILE A 208 21.112 94.637 14.585 1.00 16.15 C -ATOM 1757 H ILE A 208 20.101 98.182 17.149 1.00 0.00 H -ATOM 1758 N TYR A 209 21.141 96.226 20.344 1.00 15.99 N -ATOM 1759 CA TYR A 209 22.074 96.668 21.354 1.00 16.65 C -ATOM 1760 C TYR A 209 22.833 95.462 21.900 1.00 15.11 C -ATOM 1761 O TYR A 209 22.363 94.315 21.907 1.00 15.28 O -ATOM 1762 CB TYR A 209 21.322 97.433 22.446 1.00 16.52 C -ATOM 1763 CG TYR A 209 20.553 96.571 23.415 1.00 18.90 C -ATOM 1764 CD1 TYR A 209 19.341 96.025 23.046 1.00 19.57 C -ATOM 1765 CD2 TYR A 209 21.116 96.293 24.641 1.00 20.28 C -ATOM 1766 CE1 TYR A 209 18.730 95.113 23.875 1.00 20.71 C -ATOM 1767 CE2 TYR A 209 20.498 95.383 25.464 1.00 18.94 C -ATOM 1768 CZ TYR A 209 19.343 94.758 25.056 1.00 18.84 C -ATOM 1769 OH TYR A 209 18.842 93.710 25.819 1.00 17.10 O -ATOM 1770 H TYR A 209 20.614 95.405 20.489 1.00 0.00 H -ATOM 1771 HH TYR A 209 19.478 93.549 26.538 1.00 0.00 H -ATOM 1772 N SER A 210 24.040 95.735 22.352 1.00 18.05 N -ATOM 1773 CA SER A 210 24.971 94.711 22.756 1.00 21.53 C -ATOM 1774 C SER A 210 25.548 95.111 24.114 1.00 23.06 C -ATOM 1775 O SER A 210 26.043 96.233 24.277 1.00 27.54 O -ATOM 1776 CB SER A 210 26.022 94.649 21.619 1.00 20.54 C -ATOM 1777 OG SER A 210 26.915 93.538 21.522 1.00 16.67 O -ATOM 1778 H SER A 210 24.369 96.659 22.351 1.00 0.00 H -ATOM 1779 HG SER A 210 26.388 92.728 21.612 1.00 0.00 H -ATOM 1780 N ILE A 211 25.428 94.235 25.117 1.00 21.62 N -ATOM 1781 CA ILE A 211 26.014 94.398 26.444 1.00 21.41 C -ATOM 1782 C ILE A 211 25.859 93.029 27.087 1.00 21.96 C -ATOM 1783 O ILE A 211 24.847 92.368 26.841 1.00 22.31 O -ATOM 1784 CB ILE A 211 25.281 95.457 27.322 1.00 21.91 C -ATOM 1785 CG1 ILE A 211 26.071 95.655 28.626 1.00 21.29 C -ATOM 1786 CG2 ILE A 211 23.823 95.063 27.536 1.00 24.41 C -ATOM 1787 CD1 ILE A 211 25.269 95.686 29.952 1.00 26.05 C -ATOM 1788 H ILE A 211 24.892 93.427 24.974 1.00 0.00 H -ATOM 1789 N ASN A 212 26.844 92.532 27.850 1.00 24.22 N -ATOM 1790 CA ASN A 212 26.764 91.233 28.538 1.00 23.84 C -ATOM 1791 C ASN A 212 25.616 91.388 29.517 1.00 27.62 C -ATOM 1792 O ASN A 212 25.861 91.892 30.620 1.00 29.22 O -ATOM 1793 CB ASN A 212 28.044 90.958 29.313 1.00 20.38 C -ATOM 1794 CG ASN A 212 28.072 89.669 30.106 1.00 19.25 C -ATOM 1795 OD1 ASN A 212 27.095 88.937 30.327 1.00 21.35 O -ATOM 1796 ND2 ASN A 212 29.277 89.344 30.514 1.00 17.79 N -ATOM 1797 H ASN A 212 27.623 93.099 28.026 1.00 0.00 H -ATOM 1798 HD21 ASN A 212 29.434 88.551 31.051 1.00 0.00 H -ATOM 1799 HD22 ASN A 212 30.060 89.897 30.229 1.00 0.00 H -ATOM 1800 N GLU A 213 24.383 90.979 29.189 1.00 27.15 N -ATOM 1801 CA GLU A 213 23.334 91.344 30.105 1.00 30.17 C -ATOM 1802 C GLU A 213 23.207 90.576 31.404 1.00 29.57 C -ATOM 1803 O GLU A 213 22.255 90.796 32.153 1.00 32.74 O -ATOM 1804 CB GLU A 213 22.032 91.328 29.358 1.00 29.75 C -ATOM 1805 CG GLU A 213 21.432 92.624 29.842 1.00 32.87 C -ATOM 1806 CD GLU A 213 19.973 92.815 29.540 1.00 36.47 C -ATOM 1807 OE1 GLU A 213 19.645 93.163 28.415 1.00 36.72 O -ATOM 1808 OE2 GLU A 213 19.129 92.644 30.427 1.00 40.03 O -ATOM 1809 H GLU A 213 24.174 90.588 28.316 1.00 0.00 H -ATOM 1810 N GLY A 214 24.171 89.715 31.747 1.00 32.44 N -ATOM 1811 CA GLY A 214 24.220 89.024 33.037 1.00 38.33 C -ATOM 1812 C GLY A 214 24.769 90.028 34.043 1.00 42.89 C -ATOM 1813 O GLY A 214 24.477 91.212 33.877 1.00 39.97 O -ATOM 1814 H GLY A 214 24.951 89.646 31.163 1.00 0.00 H -ATOM 1815 N TYR A 215 25.598 89.610 35.015 1.00 49.13 N -ATOM 1816 CA TYR A 215 26.272 90.482 36.005 1.00 56.82 C -ATOM 1817 C TYR A 215 26.131 91.995 35.981 1.00 54.22 C -ATOM 1818 O TYR A 215 25.843 92.646 36.986 1.00 51.61 O -ATOM 1819 CB TYR A 215 27.852 90.217 36.087 1.00 63.26 C -ATOM 1820 CG TYR A 215 28.956 90.542 35.023 1.00 67.73 C -ATOM 1821 CD1 TYR A 215 28.853 91.461 33.976 1.00 68.07 C -ATOM 1822 CD2 TYR A 215 30.151 89.841 35.138 1.00 69.36 C -ATOM 1823 CE1 TYR A 215 29.872 91.650 33.072 1.00 69.79 C -ATOM 1824 CE2 TYR A 215 31.186 90.022 34.241 1.00 69.63 C -ATOM 1825 CZ TYR A 215 31.032 90.922 33.212 1.00 70.04 C -ATOM 1826 OH TYR A 215 32.051 91.105 32.309 1.00 75.31 O -ATOM 1827 H TYR A 215 25.614 88.648 35.204 1.00 0.00 H -ATOM 1828 HH TYR A 215 32.114 90.354 31.667 1.00 0.00 H -ATOM 1829 N ALA A 216 26.391 92.516 34.784 1.00 53.80 N -ATOM 1830 CA ALA A 216 26.342 93.910 34.435 1.00 57.53 C -ATOM 1831 C ALA A 216 25.007 94.365 34.989 1.00 58.85 C -ATOM 1832 O ALA A 216 25.050 95.242 35.839 1.00 57.83 O -ATOM 1833 CB ALA A 216 26.393 94.021 32.930 1.00 59.07 C -ATOM 1834 H ALA A 216 26.430 91.888 34.041 1.00 0.00 H -ATOM 1835 N LYS A 217 23.884 93.671 34.713 1.00 59.16 N -ATOM 1836 CA LYS A 217 22.577 93.999 35.268 1.00 57.16 C -ATOM 1837 C LYS A 217 22.555 94.196 36.789 1.00 53.48 C -ATOM 1838 O LYS A 217 21.866 95.122 37.256 1.00 52.85 O -ATOM 1839 CB LYS A 217 21.562 92.913 34.834 1.00 56.60 C -ATOM 1840 CG LYS A 217 20.621 93.377 33.681 1.00 58.51 C -ATOM 1841 CD LYS A 217 19.571 94.458 34.078 1.00 59.02 C -ATOM 1842 CE LYS A 217 18.645 94.986 32.952 1.00 59.69 C -ATOM 1843 NZ LYS A 217 17.598 95.890 33.444 1.00 57.21 N -ATOM 1844 H LYS A 217 23.942 92.969 34.044 1.00 0.00 H -ATOM 1845 HZ1 LYS A 217 18.023 96.717 33.904 1.00 0.00 H -ATOM 1846 HZ2 LYS A 217 16.988 96.249 32.679 1.00 0.00 H -ATOM 1847 HZ3 LYS A 217 16.978 95.416 34.129 1.00 0.00 H -ATOM 1848 N GLU A 218 23.321 93.438 37.578 1.00 48.45 N -ATOM 1849 CA GLU A 218 23.383 93.665 39.013 1.00 45.68 C -ATOM 1850 C GLU A 218 24.333 94.799 39.357 1.00 41.29 C -ATOM 1851 O GLU A 218 24.291 95.293 40.480 1.00 39.60 O -ATOM 1852 CB GLU A 218 23.859 92.433 39.767 1.00 46.58 C -ATOM 1853 CG GLU A 218 23.001 91.195 39.570 1.00 50.84 C -ATOM 1854 CD GLU A 218 23.184 90.537 38.212 1.00 54.46 C -ATOM 1855 OE1 GLU A 218 22.500 90.880 37.249 1.00 56.23 O -ATOM 1856 OE2 GLU A 218 24.038 89.679 38.099 1.00 57.18 O -ATOM 1857 H GLU A 218 23.768 92.649 37.201 1.00 0.00 H -ATOM 1858 N PHE A 219 25.209 95.182 38.423 1.00 35.27 N -ATOM 1859 CA PHE A 219 26.198 96.227 38.592 1.00 31.42 C -ATOM 1860 C PHE A 219 26.135 97.386 37.612 1.00 28.63 C -ATOM 1861 O PHE A 219 27.086 98.167 37.677 1.00 25.33 O -ATOM 1862 CB PHE A 219 27.602 95.624 38.496 1.00 36.24 C -ATOM 1863 CG PHE A 219 28.048 94.752 39.671 1.00 41.47 C -ATOM 1864 CD1 PHE A 219 28.625 95.348 40.787 1.00 42.10 C -ATOM 1865 CD2 PHE A 219 27.850 93.375 39.644 1.00 41.13 C -ATOM 1866 CE1 PHE A 219 28.962 94.574 41.880 1.00 42.38 C -ATOM 1867 CE2 PHE A 219 28.179 92.611 40.746 1.00 41.65 C -ATOM 1868 CZ PHE A 219 28.725 93.212 41.860 1.00 42.47 C -ATOM 1869 H PHE A 219 25.234 94.657 37.594 1.00 0.00 H -ATOM 1870 N ASP A 220 25.133 97.607 36.743 1.00 25.99 N -ATOM 1871 CA ASP A 220 25.163 98.683 35.749 1.00 26.85 C -ATOM 1872 C ASP A 220 24.896 100.128 36.245 1.00 30.84 C -ATOM 1873 O ASP A 220 24.206 100.278 37.248 1.00 32.69 O -ATOM 1874 CB ASP A 220 24.170 98.298 34.602 1.00 24.24 C -ATOM 1875 CG ASP A 220 24.649 97.188 33.631 1.00 26.58 C -ATOM 1876 OD1 ASP A 220 25.845 96.960 33.565 1.00 26.28 O -ATOM 1877 OD2 ASP A 220 23.873 96.515 32.939 1.00 21.76 O -ATOM 1878 H ASP A 220 24.405 96.963 36.696 1.00 0.00 H -ATOM 1879 N PRO A 221 25.443 101.268 35.718 1.00 34.70 N -ATOM 1880 CA PRO A 221 24.976 102.668 35.981 1.00 32.05 C -ATOM 1881 C PRO A 221 23.604 103.250 35.485 1.00 31.83 C -ATOM 1882 O PRO A 221 22.520 102.958 36.024 1.00 30.07 O -ATOM 1883 CB PRO A 221 26.163 103.502 35.485 1.00 30.34 C -ATOM 1884 CG PRO A 221 27.371 102.633 35.678 1.00 30.78 C -ATOM 1885 CD PRO A 221 26.822 101.300 35.185 1.00 32.06 C -ATOM 1886 N ALA A 222 23.575 104.172 34.496 1.00 26.11 N -ATOM 1887 CA ALA A 222 22.315 104.612 33.910 1.00 22.62 C -ATOM 1888 C ALA A 222 22.023 103.722 32.707 1.00 24.47 C -ATOM 1889 O ALA A 222 21.082 103.928 31.939 1.00 28.02 O -ATOM 1890 CB ALA A 222 22.415 106.027 33.421 1.00 20.15 C -ATOM 1891 H ALA A 222 24.407 104.580 34.179 1.00 0.00 H -ATOM 1892 N ILE A 223 22.837 102.677 32.554 1.00 24.11 N -ATOM 1893 CA ILE A 223 22.798 101.731 31.474 1.00 22.85 C -ATOM 1894 C ILE A 223 21.462 101.102 31.691 1.00 24.06 C -ATOM 1895 O ILE A 223 20.570 101.331 30.891 1.00 29.37 O -ATOM 1896 CB ILE A 223 24.038 100.873 31.713 1.00 22.23 C -ATOM 1897 CG1 ILE A 223 25.185 101.739 31.212 1.00 23.52 C -ATOM 1898 CG2 ILE A 223 24.022 99.515 31.026 1.00 23.31 C -ATOM 1899 CD1 ILE A 223 26.536 101.112 31.495 1.00 23.54 C -ATOM 1900 H ILE A 223 23.456 102.479 33.277 1.00 0.00 H -ATOM 1901 N THR A 224 21.320 100.363 32.767 1.00 26.07 N -ATOM 1902 CA THR A 224 20.064 99.875 33.345 1.00 31.95 C -ATOM 1903 C THR A 224 18.697 100.375 32.799 1.00 35.38 C -ATOM 1904 O THR A 224 17.838 99.590 32.340 1.00 35.97 O -ATOM 1905 CB THR A 224 20.237 100.157 34.866 1.00 32.95 C -ATOM 1906 OG1 THR A 224 21.446 100.925 35.046 1.00 33.59 O -ATOM 1907 CG2 THR A 224 20.304 98.868 35.661 1.00 29.79 C -ATOM 1908 H THR A 224 22.120 100.114 33.271 1.00 0.00 H -ATOM 1909 HG1 THR A 224 21.542 101.240 35.964 1.00 0.00 H -ATOM 1910 N GLU A 225 18.533 101.696 32.808 1.00 35.98 N -ATOM 1911 CA GLU A 225 17.378 102.395 32.251 1.00 38.05 C -ATOM 1912 C GLU A 225 17.381 102.383 30.701 1.00 36.80 C -ATOM 1913 O GLU A 225 16.375 102.030 30.075 1.00 32.22 O -ATOM 1914 CB GLU A 225 17.448 103.798 32.818 1.00 42.75 C -ATOM 1915 CG GLU A 225 16.291 104.748 32.511 1.00 50.21 C -ATOM 1916 CD GLU A 225 16.383 106.066 33.275 1.00 52.76 C -ATOM 1917 OE1 GLU A 225 16.700 106.042 34.472 1.00 56.15 O -ATOM 1918 OE2 GLU A 225 16.194 107.133 32.679 1.00 54.37 O -ATOM 1919 H GLU A 225 19.264 102.254 33.150 1.00 0.00 H -ATOM 1920 N TYR A 226 18.499 102.728 30.035 1.00 30.26 N -ATOM 1921 CA TYR A 226 18.608 102.675 28.592 1.00 27.13 C -ATOM 1922 C TYR A 226 18.273 101.266 28.127 1.00 27.52 C -ATOM 1923 O TYR A 226 17.642 101.082 27.090 1.00 26.49 O -ATOM 1924 CB TYR A 226 20.047 103.059 28.149 1.00 24.97 C -ATOM 1925 CG TYR A 226 20.300 102.974 26.629 1.00 23.51 C -ATOM 1926 CD1 TYR A 226 19.969 104.047 25.817 1.00 20.99 C -ATOM 1927 CD2 TYR A 226 20.812 101.809 26.034 1.00 19.59 C -ATOM 1928 CE1 TYR A 226 20.106 103.925 24.443 1.00 18.59 C -ATOM 1929 CE2 TYR A 226 20.957 101.695 24.662 1.00 12.76 C -ATOM 1930 CZ TYR A 226 20.579 102.754 23.878 1.00 15.39 C -ATOM 1931 OH TYR A 226 20.606 102.645 22.507 1.00 14.94 O -ATOM 1932 H TYR A 226 19.287 102.989 30.564 1.00 0.00 H -ATOM 1933 HH TYR A 226 21.525 102.555 22.195 1.00 0.00 H -ATOM 1934 N ILE A 227 18.689 100.257 28.876 1.00 29.70 N -ATOM 1935 CA ILE A 227 18.409 98.886 28.518 1.00 35.55 C -ATOM 1936 C ILE A 227 16.902 98.696 28.639 1.00 38.66 C -ATOM 1937 O ILE A 227 16.288 98.269 27.662 1.00 39.40 O -ATOM 1938 CB ILE A 227 19.159 97.905 29.469 1.00 35.17 C -ATOM 1939 CG1 ILE A 227 20.656 98.163 29.466 1.00 33.76 C -ATOM 1940 CG2 ILE A 227 18.919 96.462 29.003 1.00 34.99 C -ATOM 1941 CD1 ILE A 227 21.421 97.103 30.300 1.00 35.14 C -ATOM 1942 H ILE A 227 19.223 100.478 29.667 1.00 0.00 H -ATOM 1943 N GLN A 228 16.268 99.046 29.782 1.00 45.19 N -ATOM 1944 CA GLN A 228 14.816 98.896 30.008 1.00 48.74 C -ATOM 1945 C GLN A 228 13.988 99.552 28.926 1.00 48.44 C -ATOM 1946 O GLN A 228 12.981 99.018 28.468 1.00 47.08 O -ATOM 1947 CB GLN A 228 14.336 99.541 31.281 1.00 52.88 C -ATOM 1948 CG GLN A 228 13.568 98.642 32.221 1.00 58.13 C -ATOM 1949 CD GLN A 228 14.380 98.434 33.497 1.00 62.68 C -ATOM 1950 OE1 GLN A 228 15.239 97.522 33.595 1.00 68.35 O -ATOM 1951 NE2 GLN A 228 14.194 99.307 34.486 1.00 63.95 N -ATOM 1952 H GLN A 228 16.798 99.475 30.485 1.00 0.00 H -ATOM 1953 HE21 GLN A 228 14.611 99.195 35.353 1.00 0.00 H -ATOM 1954 HE22 GLN A 228 13.605 100.081 34.291 1.00 0.00 H -ATOM 1955 N ARG A 229 14.494 100.721 28.544 1.00 50.13 N -ATOM 1956 CA ARG A 229 13.948 101.573 27.510 1.00 48.68 C -ATOM 1957 C ARG A 229 14.075 100.892 26.143 1.00 47.17 C -ATOM 1958 O ARG A 229 13.212 101.044 25.267 1.00 48.10 O -ATOM 1959 CB ARG A 229 14.717 102.894 27.575 1.00 46.90 C -ATOM 1960 CG ARG A 229 14.250 103.922 26.575 1.00 48.09 C -ATOM 1961 CD ARG A 229 15.353 104.943 26.369 1.00 51.32 C -ATOM 1962 NE ARG A 229 15.187 106.206 27.089 1.00 52.21 N -ATOM 1963 CZ ARG A 229 15.148 107.384 26.432 1.00 53.16 C -ATOM 1964 NH1 ARG A 229 15.225 107.427 25.085 1.00 54.68 N -ATOM 1965 NH2 ARG A 229 15.032 108.523 27.146 1.00 52.22 N -ATOM 1966 H ARG A 229 15.290 101.026 29.013 1.00 0.00 H -ATOM 1967 HE ARG A 229 15.133 106.147 28.070 1.00 0.00 H -ATOM 1968 HH11 ARG A 229 15.401 106.578 24.547 1.00 0.00 H -ATOM 1969 HH12 ARG A 229 15.263 108.268 24.547 1.00 0.00 H -ATOM 1970 HH21 ARG A 229 15.003 108.497 28.150 1.00 0.00 H -ATOM 1971 HH22 ARG A 229 15.046 109.423 26.701 1.00 0.00 H -ATOM 1972 N LYS A 230 15.155 100.144 25.910 1.00 45.73 N -ATOM 1973 CA LYS A 230 15.326 99.487 24.637 1.00 44.48 C -ATOM 1974 C LYS A 230 14.568 98.173 24.599 1.00 43.11 C -ATOM 1975 O LYS A 230 14.270 97.690 23.499 1.00 45.92 O -ATOM 1976 CB LYS A 230 16.830 99.311 24.393 1.00 44.70 C -ATOM 1977 CG LYS A 230 17.371 100.268 23.319 1.00 45.46 C -ATOM 1978 CD LYS A 230 17.059 101.774 23.480 1.00 48.86 C -ATOM 1979 CE LYS A 230 17.041 102.518 22.117 1.00 50.84 C -ATOM 1980 NZ LYS A 230 18.309 103.017 21.572 1.00 51.94 N -ATOM 1981 H LYS A 230 15.849 100.051 26.595 1.00 0.00 H -ATOM 1982 HZ1 LYS A 230 19.130 102.418 21.756 1.00 0.00 H -ATOM 1983 HZ2 LYS A 230 18.321 103.185 20.533 1.00 0.00 H -ATOM 1984 HZ3 LYS A 230 18.503 103.949 22.000 1.00 0.00 H -ATOM 1985 N LYS A 231 14.257 97.575 25.755 1.00 39.31 N -ATOM 1986 CA LYS A 231 13.450 96.356 25.812 1.00 39.68 C -ATOM 1987 C LYS A 231 11.983 96.766 25.626 1.00 41.14 C -ATOM 1988 O LYS A 231 11.440 96.718 24.527 1.00 42.72 O -ATOM 1989 CB LYS A 231 13.674 95.650 27.181 1.00 38.55 C -ATOM 1990 CG LYS A 231 14.847 94.661 27.338 1.00 35.82 C -ATOM 1991 CD LYS A 231 15.428 94.686 28.751 1.00 36.01 C -ATOM 1992 CE LYS A 231 15.966 93.352 29.281 1.00 36.80 C -ATOM 1993 NZ LYS A 231 16.958 92.710 28.451 1.00 39.86 N -ATOM 1994 H LYS A 231 14.577 97.992 26.580 1.00 0.00 H -ATOM 1995 HZ1 LYS A 231 16.606 92.508 27.496 1.00 0.00 H -ATOM 1996 HZ2 LYS A 231 17.832 93.282 28.383 1.00 0.00 H -ATOM 1997 HZ3 LYS A 231 17.302 91.826 28.892 1.00 0.00 H -ATOM 1998 N PHE A 232 11.352 97.328 26.662 1.00 41.25 N -ATOM 1999 CA PHE A 232 9.952 97.727 26.622 1.00 39.22 C -ATOM 2000 C PHE A 232 10.047 99.204 26.289 1.00 39.00 C -ATOM 2001 O PHE A 232 10.251 99.965 27.239 1.00 35.10 O -ATOM 2002 CB PHE A 232 9.261 97.565 28.004 1.00 40.09 C -ATOM 2003 CG PHE A 232 9.892 96.576 29.004 1.00 41.77 C -ATOM 2004 CD1 PHE A 232 9.555 95.234 28.980 1.00 41.76 C -ATOM 2005 CD2 PHE A 232 10.830 97.014 29.929 1.00 41.76 C -ATOM 2006 CE1 PHE A 232 10.178 94.342 29.836 1.00 42.29 C -ATOM 2007 CE2 PHE A 232 11.448 96.120 30.778 1.00 39.94 C -ATOM 2008 CZ PHE A 232 11.132 94.783 30.727 1.00 41.82 C -ATOM 2009 H PHE A 232 11.881 97.636 27.427 1.00 0.00 H -ATOM 2010 N PRO A 233 9.990 99.695 25.036 1.00 39.07 N -ATOM 2011 CA PRO A 233 10.088 101.109 24.704 1.00 42.95 C -ATOM 2012 C PRO A 233 8.837 101.825 25.187 1.00 52.69 C -ATOM 2013 O PRO A 233 7.778 101.190 25.300 1.00 53.78 O -ATOM 2014 CB PRO A 233 10.224 101.173 23.222 1.00 37.09 C -ATOM 2015 CG PRO A 233 10.446 99.753 22.818 1.00 35.68 C -ATOM 2016 CD PRO A 233 9.639 98.976 23.828 1.00 37.80 C -ATOM 2017 N PRO A 234 8.919 103.119 25.540 1.00 61.23 N -ATOM 2018 CA PRO A 234 7.745 103.991 25.746 1.00 66.16 C -ATOM 2019 C PRO A 234 7.113 104.702 24.540 1.00 71.58 C -ATOM 2020 O PRO A 234 5.900 104.581 24.314 1.00 73.00 O -ATOM 2021 CB PRO A 234 8.195 104.985 26.824 1.00 65.60 C -ATOM 2022 CG PRO A 234 9.350 104.287 27.504 1.00 64.24 C -ATOM 2023 CD PRO A 234 10.044 103.663 26.296 1.00 61.62 C -ATOM 2024 N ASP A 235 7.886 105.511 23.795 1.00 75.40 N -ATOM 2025 CA ASP A 235 7.342 106.195 22.622 1.00 78.64 C -ATOM 2026 C ASP A 235 7.178 105.151 21.508 1.00 79.23 C -ATOM 2027 O ASP A 235 7.788 104.071 21.582 1.00 80.69 O -ATOM 2028 CB ASP A 235 8.299 107.338 22.167 1.00 78.75 C -ATOM 2029 CG ASP A 235 7.739 108.356 21.151 1.00 79.33 C -ATOM 2030 OD1 ASP A 235 6.555 108.308 20.793 1.00 79.77 O -ATOM 2031 OD2 ASP A 235 8.495 109.206 20.692 1.00 77.81 O -ATOM 2032 H ASP A 235 8.834 105.619 23.995 1.00 0.00 H -ATOM 2033 N ASN A 236 6.362 105.445 20.484 1.00 79.70 N -ATOM 2034 CA ASN A 236 6.065 104.552 19.352 1.00 79.39 C -ATOM 2035 C ASN A 236 7.257 103.798 18.712 1.00 77.30 C -ATOM 2036 O ASN A 236 8.050 104.277 17.886 1.00 79.90 O -ATOM 2037 CB ASN A 236 5.297 105.372 18.264 1.00 80.22 C -ATOM 2038 CG ASN A 236 6.054 106.393 17.401 1.00 79.37 C -ATOM 2039 OD1 ASN A 236 6.008 106.323 16.171 1.00 78.65 O -ATOM 2040 ND2 ASN A 236 6.719 107.406 17.938 1.00 78.76 N -ATOM 2041 H ASN A 236 6.009 106.363 20.498 1.00 0.00 H -ATOM 2042 HD21 ASN A 236 7.249 107.951 17.330 1.00 0.00 H -ATOM 2043 HD22 ASN A 236 6.715 107.573 18.909 1.00 0.00 H -ATOM 2044 N SER A 237 7.355 102.526 19.099 1.00 71.85 N -ATOM 2045 CA SER A 237 8.498 101.709 18.748 1.00 66.22 C -ATOM 2046 C SER A 237 8.093 100.253 18.605 1.00 62.78 C -ATOM 2047 O SER A 237 6.915 99.881 18.600 1.00 61.44 O -ATOM 2048 CB SER A 237 9.528 101.941 19.865 1.00 65.81 C -ATOM 2049 OG SER A 237 10.680 101.107 19.896 1.00 63.54 O -ATOM 2050 H SER A 237 6.643 102.102 19.621 1.00 0.00 H -ATOM 2051 HG SER A 237 11.295 101.441 20.558 1.00 0.00 H -ATOM 2052 N ALA A 238 9.164 99.481 18.466 1.00 59.99 N -ATOM 2053 CA ALA A 238 9.196 98.040 18.408 1.00 56.83 C -ATOM 2054 C ALA A 238 10.581 97.783 19.027 1.00 53.69 C -ATOM 2055 O ALA A 238 11.546 98.464 18.654 1.00 53.39 O -ATOM 2056 CB ALA A 238 9.130 97.580 16.942 1.00 55.79 C -ATOM 2057 H ALA A 238 10.052 99.913 18.436 1.00 0.00 H -ATOM 2058 N PRO A 239 10.720 96.893 20.025 1.00 51.98 N -ATOM 2059 CA PRO A 239 11.973 96.585 20.739 1.00 51.18 C -ATOM 2060 C PRO A 239 13.299 96.334 19.998 1.00 49.85 C -ATOM 2061 O PRO A 239 13.349 95.807 18.868 1.00 51.43 O -ATOM 2062 CB PRO A 239 11.589 95.395 21.624 1.00 51.74 C -ATOM 2063 CG PRO A 239 10.356 94.801 20.981 1.00 52.65 C -ATOM 2064 CD PRO A 239 9.635 96.080 20.572 1.00 52.90 C -ATOM 2065 N TYR A 240 14.406 96.664 20.681 1.00 43.73 N -ATOM 2066 CA TYR A 240 15.722 96.415 20.125 1.00 38.32 C -ATOM 2067 C TYR A 240 16.108 94.937 20.185 1.00 38.47 C -ATOM 2068 O TYR A 240 15.887 94.254 21.193 1.00 41.00 O -ATOM 2069 CB TYR A 240 16.756 97.265 20.878 1.00 39.00 C -ATOM 2070 CG TYR A 240 17.011 98.606 20.219 1.00 39.22 C -ATOM 2071 CD1 TYR A 240 15.966 99.243 19.598 1.00 41.09 C -ATOM 2072 CD2 TYR A 240 18.277 99.179 20.188 1.00 41.82 C -ATOM 2073 CE1 TYR A 240 16.171 100.438 18.942 1.00 42.96 C -ATOM 2074 CE2 TYR A 240 18.493 100.401 19.549 1.00 40.90 C -ATOM 2075 CZ TYR A 240 17.416 101.035 18.934 1.00 42.09 C -ATOM 2076 OH TYR A 240 17.483 102.277 18.323 1.00 37.66 O -ATOM 2077 H TYR A 240 14.313 96.988 21.604 1.00 0.00 H -ATOM 2078 HH TYR A 240 17.087 102.194 17.453 1.00 0.00 H -ATOM 2079 N GLY A 241 16.656 94.351 19.122 1.00 35.12 N -ATOM 2080 CA GLY A 241 17.129 92.977 19.200 1.00 31.47 C -ATOM 2081 C GLY A 241 18.433 92.983 19.975 1.00 26.97 C -ATOM 2082 O GLY A 241 19.247 93.882 19.762 1.00 24.27 O -ATOM 2083 H GLY A 241 16.817 94.880 18.313 1.00 0.00 H -ATOM 2084 N ALA A 242 18.631 92.073 20.920 1.00 23.96 N -ATOM 2085 CA ALA A 242 19.924 91.991 21.595 1.00 26.32 C -ATOM 2086 C ALA A 242 20.829 90.909 20.950 1.00 27.72 C -ATOM 2087 O ALA A 242 20.336 89.908 20.393 1.00 26.45 O -ATOM 2088 CB ALA A 242 19.743 91.644 23.063 1.00 24.89 C -ATOM 2089 H ALA A 242 17.930 91.426 21.144 1.00 0.00 H -ATOM 2090 N ARG A 243 22.154 91.112 21.016 1.00 23.62 N -ATOM 2091 CA ARG A 243 23.170 90.239 20.436 1.00 18.82 C -ATOM 2092 C ARG A 243 24.482 90.490 21.171 1.00 15.87 C -ATOM 2093 O ARG A 243 24.847 91.666 21.269 1.00 16.74 O -ATOM 2094 CB ARG A 243 23.450 90.562 18.977 1.00 17.38 C -ATOM 2095 CG ARG A 243 22.924 89.667 17.876 1.00 20.44 C -ATOM 2096 CD ARG A 243 21.529 90.008 17.338 1.00 21.97 C -ATOM 2097 NE ARG A 243 21.271 89.198 16.149 1.00 24.25 N -ATOM 2098 CZ ARG A 243 20.115 88.544 15.949 1.00 26.39 C -ATOM 2099 NH1 ARG A 243 19.119 88.529 16.862 1.00 22.87 N -ATOM 2100 NH2 ARG A 243 19.986 87.816 14.830 1.00 31.71 N -ATOM 2101 H ARG A 243 22.469 91.925 21.471 1.00 0.00 H -ATOM 2102 HE ARG A 243 22.028 89.092 15.525 1.00 0.00 H -ATOM 2103 HH11 ARG A 243 19.207 88.958 17.770 1.00 0.00 H -ATOM 2104 HH12 ARG A 243 18.264 87.993 16.691 1.00 0.00 H -ATOM 2105 HH21 ARG A 243 20.742 87.661 14.192 1.00 0.00 H -ATOM 2106 HH22 ARG A 243 19.130 87.294 14.682 1.00 0.00 H -ATOM 2107 N TYR A 244 25.259 89.521 21.662 1.00 11.49 N -ATOM 2108 CA TYR A 244 26.525 89.785 22.329 1.00 9.12 C -ATOM 2109 C TYR A 244 27.355 88.544 22.154 1.00 11.62 C -ATOM 2110 O TYR A 244 27.016 87.497 22.709 1.00 12.65 O -ATOM 2111 CB TYR A 244 26.259 90.041 23.759 1.00 10.45 C -ATOM 2112 CG TYR A 244 27.464 90.345 24.620 1.00 12.06 C -ATOM 2113 CD1 TYR A 244 27.969 91.636 24.703 1.00 14.62 C -ATOM 2114 CD2 TYR A 244 28.003 89.328 25.381 1.00 16.24 C -ATOM 2115 CE1 TYR A 244 29.035 91.913 25.547 1.00 15.53 C -ATOM 2116 CE2 TYR A 244 29.054 89.612 26.229 1.00 18.83 C -ATOM 2117 CZ TYR A 244 29.560 90.891 26.297 1.00 18.27 C -ATOM 2118 OH TYR A 244 30.590 91.111 27.167 1.00 20.41 O -ATOM 2119 H TYR A 244 24.980 88.589 21.538 1.00 0.00 H -ATOM 2120 HH TYR A 244 30.977 91.980 27.061 1.00 0.00 H -ATOM 2121 N VAL A 245 28.427 88.657 21.387 1.00 10.69 N -ATOM 2122 CA VAL A 245 29.250 87.532 20.973 1.00 10.00 C -ATOM 2123 C VAL A 245 30.279 87.211 22.050 1.00 12.87 C -ATOM 2124 O VAL A 245 30.521 86.054 22.409 1.00 16.84 O -ATOM 2125 CB VAL A 245 29.919 87.907 19.647 1.00 2.91 C -ATOM 2126 CG1 VAL A 245 30.738 86.776 19.164 1.00 2.00 C -ATOM 2127 CG2 VAL A 245 28.895 88.125 18.565 1.00 2.00 C -ATOM 2128 H VAL A 245 28.731 89.555 21.153 1.00 0.00 H -ATOM 2129 N GLY A 246 30.850 88.262 22.629 1.00 16.96 N -ATOM 2130 CA GLY A 246 31.902 88.122 23.612 1.00 18.32 C -ATOM 2131 C GLY A 246 33.320 88.197 23.024 1.00 17.02 C -ATOM 2132 O GLY A 246 34.227 87.541 23.536 1.00 12.48 O -ATOM 2133 H GLY A 246 30.575 89.154 22.325 1.00 0.00 H -ATOM 2134 N SER A 247 33.519 88.971 21.955 1.00 10.11 N -ATOM 2135 CA SER A 247 34.821 89.239 21.372 1.00 11.90 C -ATOM 2136 C SER A 247 34.638 90.661 20.936 1.00 12.48 C -ATOM 2137 O SER A 247 33.726 90.949 20.138 1.00 13.25 O -ATOM 2138 CB SER A 247 35.170 88.492 20.088 1.00 10.57 C -ATOM 2139 OG SER A 247 35.147 87.099 20.281 1.00 17.47 O -ATOM 2140 H SER A 247 32.737 89.395 21.533 1.00 0.00 H -ATOM 2141 HG SER A 247 35.699 86.875 21.037 1.00 0.00 H -ATOM 2142 N MET A 248 35.515 91.555 21.382 1.00 10.50 N -ATOM 2143 CA MET A 248 35.290 92.933 21.037 1.00 11.45 C -ATOM 2144 C MET A 248 35.286 93.072 19.521 1.00 11.73 C -ATOM 2145 O MET A 248 34.365 93.687 18.978 1.00 12.22 O -ATOM 2146 CB MET A 248 36.368 93.776 21.673 1.00 12.99 C -ATOM 2147 CG MET A 248 36.208 95.177 21.153 1.00 14.82 C -ATOM 2148 SD MET A 248 37.399 96.291 21.881 1.00 19.03 S -ATOM 2149 CE MET A 248 36.268 97.645 22.004 1.00 17.08 C -ATOM 2150 H MET A 248 36.353 91.282 21.832 1.00 0.00 H -ATOM 2151 N VAL A 249 36.202 92.414 18.801 1.00 10.63 N -ATOM 2152 CA VAL A 249 36.195 92.560 17.362 1.00 8.38 C -ATOM 2153 C VAL A 249 34.915 92.067 16.723 1.00 11.85 C -ATOM 2154 O VAL A 249 34.493 92.735 15.780 1.00 15.85 O -ATOM 2155 CB VAL A 249 37.394 91.839 16.767 1.00 6.19 C -ATOM 2156 CG1 VAL A 249 37.441 91.932 15.256 1.00 3.30 C -ATOM 2157 CG2 VAL A 249 38.636 92.577 17.234 1.00 7.38 C -ATOM 2158 H VAL A 249 36.910 91.901 19.269 1.00 0.00 H -ATOM 2159 N ALA A 250 34.224 91.036 17.246 1.00 13.50 N -ATOM 2160 CA ALA A 250 33.012 90.478 16.634 1.00 10.01 C -ATOM 2161 C ALA A 250 31.778 91.320 16.870 1.00 11.42 C -ATOM 2162 O ALA A 250 30.961 91.528 15.966 1.00 9.84 O -ATOM 2163 CB ALA A 250 32.731 89.083 17.170 1.00 9.96 C -ATOM 2164 H ALA A 250 34.495 90.695 18.119 1.00 0.00 H -ATOM 2165 N ASP A 251 31.681 91.855 18.078 1.00 10.37 N -ATOM 2166 CA ASP A 251 30.575 92.705 18.410 1.00 10.78 C -ATOM 2167 C ASP A 251 30.753 94.096 17.874 1.00 11.86 C -ATOM 2168 O ASP A 251 29.758 94.674 17.442 1.00 19.35 O -ATOM 2169 CB ASP A 251 30.405 92.738 19.890 1.00 11.35 C -ATOM 2170 CG ASP A 251 29.857 91.414 20.355 1.00 14.40 C -ATOM 2171 OD1 ASP A 251 28.799 91.019 19.893 1.00 16.72 O -ATOM 2172 OD2 ASP A 251 30.465 90.729 21.159 1.00 14.64 O -ATOM 2173 H ASP A 251 32.334 91.645 18.783 1.00 0.00 H -ATOM 2174 N VAL A 252 31.932 94.721 17.826 1.00 11.68 N -ATOM 2175 CA VAL A 252 32.112 96.007 17.150 1.00 8.15 C -ATOM 2176 C VAL A 252 31.956 95.885 15.630 1.00 7.71 C -ATOM 2177 O VAL A 252 31.303 96.739 15.051 1.00 6.99 O -ATOM 2178 CB VAL A 252 33.502 96.566 17.427 1.00 9.75 C -ATOM 2179 CG1 VAL A 252 33.672 97.916 16.742 1.00 4.38 C -ATOM 2180 CG2 VAL A 252 33.708 96.719 18.917 1.00 7.49 C -ATOM 2181 H VAL A 252 32.682 94.291 18.286 1.00 0.00 H -ATOM 2182 N HIS A 253 32.523 94.904 14.893 1.00 10.69 N -ATOM 2183 CA HIS A 253 32.413 94.859 13.446 1.00 9.86 C -ATOM 2184 C HIS A 253 30.967 94.737 13.002 1.00 13.51 C -ATOM 2185 O HIS A 253 30.548 95.516 12.139 1.00 17.89 O -ATOM 2186 CB HIS A 253 33.222 93.708 12.897 1.00 6.03 C -ATOM 2187 CG HIS A 253 33.313 93.742 11.375 1.00 6.74 C -ATOM 2188 ND1 HIS A 253 33.804 94.754 10.690 1.00 6.74 N -ATOM 2189 CD2 HIS A 253 32.803 92.837 10.479 1.00 6.31 C -ATOM 2190 CE1 HIS A 253 33.598 94.517 9.415 1.00 7.03 C -ATOM 2191 NE2 HIS A 253 32.988 93.371 9.300 1.00 8.10 N -ATOM 2192 H HIS A 253 33.050 94.209 15.348 1.00 0.00 H -ATOM 2193 HD1 HIS A 253 34.265 95.544 11.044 1.00 0.00 H -ATOM 2194 HE2 HIS A 253 32.605 93.009 8.466 1.00 0.00 H -ATOM 2195 N ARG A 254 30.173 93.822 13.569 1.00 13.09 N -ATOM 2196 CA ARG A 254 28.733 93.802 13.337 1.00 12.12 C -ATOM 2197 C ARG A 254 28.151 95.210 13.493 1.00 14.06 C -ATOM 2198 O ARG A 254 27.479 95.659 12.576 1.00 11.34 O -ATOM 2199 CB ARG A 254 28.066 92.895 14.346 1.00 11.00 C -ATOM 2200 CG ARG A 254 26.544 92.918 14.300 1.00 11.12 C -ATOM 2201 CD ARG A 254 25.918 92.306 15.540 1.00 13.76 C -ATOM 2202 NE ARG A 254 26.248 93.030 16.764 1.00 19.53 N -ATOM 2203 CZ ARG A 254 26.866 92.421 17.799 1.00 20.88 C -ATOM 2204 NH1 ARG A 254 27.178 91.124 17.735 1.00 15.79 N -ATOM 2205 NH2 ARG A 254 27.175 93.104 18.911 1.00 22.95 N -ATOM 2206 H ARG A 254 30.571 93.155 14.175 1.00 0.00 H -ATOM 2207 HE ARG A 254 26.020 93.987 16.820 1.00 0.00 H -ATOM 2208 HH11 ARG A 254 27.016 90.563 16.923 1.00 0.00 H -ATOM 2209 HH12 ARG A 254 27.705 90.709 18.492 1.00 0.00 H -ATOM 2210 HH21 ARG A 254 26.994 94.079 19.040 1.00 0.00 H -ATOM 2211 HH22 ARG A 254 27.697 92.664 19.663 1.00 0.00 H -ATOM 2212 N THR A 255 28.430 95.918 14.601 1.00 14.40 N -ATOM 2213 CA THR A 255 27.993 97.291 14.889 1.00 14.49 C -ATOM 2214 C THR A 255 28.420 98.200 13.742 1.00 16.16 C -ATOM 2215 O THR A 255 27.646 99.083 13.404 1.00 17.83 O -ATOM 2216 CB THR A 255 28.625 97.792 16.253 1.00 15.16 C -ATOM 2217 OG1 THR A 255 28.058 96.974 17.280 1.00 20.26 O -ATOM 2218 CG2 THR A 255 28.374 99.238 16.584 1.00 11.70 C -ATOM 2219 H THR A 255 28.982 95.508 15.300 1.00 0.00 H -ATOM 2220 HG1 THR A 255 28.758 96.385 17.593 1.00 0.00 H -ATOM 2221 N LEU A 256 29.563 98.029 13.082 1.00 10.95 N -ATOM 2222 CA LEU A 256 29.886 98.862 11.963 1.00 11.03 C -ATOM 2223 C LEU A 256 28.977 98.436 10.827 1.00 10.61 C -ATOM 2224 O LEU A 256 28.438 99.206 10.061 1.00 10.87 O -ATOM 2225 CB LEU A 256 31.350 98.653 11.591 1.00 9.79 C -ATOM 2226 CG LEU A 256 31.921 99.511 10.447 1.00 4.67 C -ATOM 2227 CD1 LEU A 256 32.250 100.909 10.948 1.00 2.00 C -ATOM 2228 CD2 LEU A 256 33.142 98.811 9.883 1.00 2.73 C -ATOM 2229 H LEU A 256 30.190 97.338 13.378 1.00 0.00 H -ATOM 2230 N VAL A 257 28.735 97.170 10.722 1.00 14.38 N -ATOM 2231 CA VAL A 257 28.037 96.670 9.576 1.00 22.80 C -ATOM 2232 C VAL A 257 26.536 96.839 9.556 1.00 25.17 C -ATOM 2233 O VAL A 257 25.938 96.930 8.480 1.00 28.03 O -ATOM 2234 CB VAL A 257 28.488 95.247 9.493 1.00 26.83 C -ATOM 2235 CG1 VAL A 257 27.670 94.416 8.512 1.00 30.96 C -ATOM 2236 CG2 VAL A 257 29.949 95.317 9.047 1.00 27.59 C -ATOM 2237 H VAL A 257 28.980 96.573 11.451 1.00 0.00 H -ATOM 2238 N TYR A 258 25.888 96.847 10.707 1.00 25.41 N -ATOM 2239 CA TYR A 258 24.446 96.955 10.711 1.00 26.80 C -ATOM 2240 C TYR A 258 24.022 98.251 11.303 1.00 27.66 C -ATOM 2241 O TYR A 258 23.081 98.871 10.789 1.00 34.52 O -ATOM 2242 CB TYR A 258 23.737 95.860 11.520 1.00 27.10 C -ATOM 2243 CG TYR A 258 23.783 94.509 10.833 1.00 27.91 C -ATOM 2244 CD1 TYR A 258 23.528 94.412 9.472 1.00 30.38 C -ATOM 2245 CD2 TYR A 258 24.229 93.418 11.533 1.00 29.17 C -ATOM 2246 CE1 TYR A 258 23.851 93.274 8.759 1.00 30.41 C -ATOM 2247 CE2 TYR A 258 24.543 92.270 10.836 1.00 34.52 C -ATOM 2248 CZ TYR A 258 24.407 92.230 9.455 1.00 34.04 C -ATOM 2249 OH TYR A 258 24.892 91.128 8.775 1.00 38.97 O -ATOM 2250 H TYR A 258 26.400 96.811 11.535 1.00 0.00 H -ATOM 2251 HH TYR A 258 24.598 91.198 7.840 1.00 0.00 H -ATOM 2252 N GLY A 259 24.704 98.671 12.362 1.00 25.48 N -ATOM 2253 CA GLY A 259 24.314 99.864 13.091 1.00 22.31 C -ATOM 2254 C GLY A 259 23.518 99.414 14.297 1.00 18.49 C -ATOM 2255 O GLY A 259 22.505 98.702 14.115 1.00 26.59 O -ATOM 2256 H GLY A 259 25.501 98.190 12.658 1.00 0.00 H -ATOM 2257 N GLY A 260 23.939 99.863 15.473 1.00 10.24 N -ATOM 2258 CA GLY A 260 23.378 99.434 16.733 1.00 7.67 C -ATOM 2259 C GLY A 260 24.185 100.133 17.785 1.00 6.80 C -ATOM 2260 O GLY A 260 24.744 101.210 17.524 1.00 9.44 O -ATOM 2261 H GLY A 260 24.545 100.637 15.517 1.00 0.00 H -ATOM 2262 N ILE A 261 24.283 99.562 18.969 1.00 5.75 N -ATOM 2263 CA ILE A 261 25.156 100.112 19.988 1.00 7.91 C -ATOM 2264 C ILE A 261 25.877 98.963 20.715 1.00 12.94 C -ATOM 2265 O ILE A 261 25.390 97.821 20.785 1.00 11.53 O -ATOM 2266 CB ILE A 261 24.293 101.038 20.944 1.00 5.72 C -ATOM 2267 CG1 ILE A 261 25.177 101.572 22.092 1.00 7.85 C -ATOM 2268 CG2 ILE A 261 23.065 100.290 21.441 1.00 8.76 C -ATOM 2269 CD1 ILE A 261 24.600 102.677 22.982 1.00 2.00 C -ATOM 2270 H ILE A 261 23.726 98.778 19.176 1.00 0.00 H -ATOM 2271 N PHE A 262 27.088 99.236 21.199 1.00 12.36 N -ATOM 2272 CA PHE A 262 27.905 98.267 21.882 1.00 11.17 C -ATOM 2273 C PHE A 262 28.294 98.950 23.185 1.00 10.35 C -ATOM 2274 O PHE A 262 28.621 100.142 23.156 1.00 12.86 O -ATOM 2275 CB PHE A 262 29.101 97.978 20.940 1.00 11.95 C -ATOM 2276 CG PHE A 262 30.152 97.054 21.549 1.00 12.80 C -ATOM 2277 CD1 PHE A 262 29.956 95.683 21.541 1.00 11.44 C -ATOM 2278 CD2 PHE A 262 31.165 97.592 22.330 1.00 11.30 C -ATOM 2279 CE1 PHE A 262 30.663 94.894 22.433 1.00 9.51 C -ATOM 2280 CE2 PHE A 262 31.848 96.807 23.232 1.00 6.13 C -ATOM 2281 CZ PHE A 262 31.582 95.462 23.290 1.00 7.05 C -ATOM 2282 H PHE A 262 27.466 100.139 21.087 1.00 0.00 H -ATOM 2283 N MET A 263 28.301 98.323 24.341 1.00 9.02 N -ATOM 2284 CA MET A 263 28.794 98.984 25.528 1.00 11.87 C -ATOM 2285 C MET A 263 29.404 97.987 26.500 1.00 14.31 C -ATOM 2286 O MET A 263 28.939 96.850 26.617 1.00 13.75 O -ATOM 2287 CB MET A 263 27.640 99.751 26.175 1.00 16.01 C -ATOM 2288 CG MET A 263 26.385 98.958 26.563 1.00 21.58 C -ATOM 2289 SD MET A 263 24.821 99.875 26.801 1.00 24.43 S -ATOM 2290 CE MET A 263 23.698 98.675 26.119 1.00 18.10 C -ATOM 2291 H MET A 263 27.935 97.413 24.429 1.00 0.00 H -ATOM 2292 N TYR A 264 30.490 98.313 27.186 1.00 15.53 N -ATOM 2293 CA TYR A 264 31.086 97.470 28.203 1.00 16.65 C -ATOM 2294 C TYR A 264 31.631 98.493 29.191 1.00 17.45 C -ATOM 2295 O TYR A 264 32.730 99.056 29.047 1.00 22.75 O -ATOM 2296 CB TYR A 264 32.232 96.597 27.636 1.00 15.70 C -ATOM 2297 CG TYR A 264 32.832 95.575 28.618 1.00 16.55 C -ATOM 2298 CD1 TYR A 264 33.201 95.944 29.897 1.00 16.01 C -ATOM 2299 CD2 TYR A 264 32.946 94.236 28.257 1.00 18.35 C -ATOM 2300 CE1 TYR A 264 33.576 95.006 30.821 1.00 18.53 C -ATOM 2301 CE2 TYR A 264 33.316 93.277 29.185 1.00 18.41 C -ATOM 2302 CZ TYR A 264 33.600 93.688 30.469 1.00 19.11 C -ATOM 2303 OH TYR A 264 33.906 92.792 31.461 1.00 22.30 O -ATOM 2304 H TYR A 264 30.928 99.167 27.000 1.00 0.00 H -ATOM 2305 HH TYR A 264 33.438 91.947 31.263 1.00 0.00 H -ATOM 2306 N PRO A 265 30.847 98.764 30.223 1.00 21.02 N -ATOM 2307 CA PRO A 265 31.263 99.591 31.349 1.00 24.95 C -ATOM 2308 C PRO A 265 31.392 98.939 32.726 1.00 29.40 C -ATOM 2309 O PRO A 265 32.066 99.482 33.613 1.00 25.08 O -ATOM 2310 CB PRO A 265 30.252 100.717 31.342 1.00 26.54 C -ATOM 2311 CG PRO A 265 29.410 100.450 30.120 1.00 24.05 C -ATOM 2312 CD PRO A 265 29.416 98.943 30.091 1.00 22.34 C -ATOM 2313 N ALA A 266 30.590 97.861 32.894 1.00 36.95 N -ATOM 2314 CA ALA A 266 30.418 96.931 34.032 1.00 41.02 C -ATOM 2315 C ALA A 266 30.785 97.169 35.517 1.00 42.98 C -ATOM 2316 O ALA A 266 30.803 96.236 36.337 1.00 36.70 O -ATOM 2317 CB ALA A 266 31.072 95.612 33.582 1.00 42.05 C -ATOM 2318 H ALA A 266 29.983 97.675 32.152 1.00 0.00 H -ATOM 2319 N ASN A 267 31.060 98.433 35.845 1.00 48.87 N -ATOM 2320 CA ASN A 267 31.411 98.968 37.149 1.00 56.64 C -ATOM 2321 C ASN A 267 32.428 98.309 38.064 1.00 58.84 C -ATOM 2322 O ASN A 267 33.106 99.052 38.804 1.00 62.61 O -ATOM 2323 CB ASN A 267 30.140 99.175 37.978 1.00 59.03 C -ATOM 2324 CG ASN A 267 30.334 100.133 39.147 1.00 59.06 C -ATOM 2325 OD1 ASN A 267 30.677 99.744 40.272 1.00 60.58 O -ATOM 2326 ND2 ASN A 267 30.120 101.424 38.927 1.00 57.88 N -ATOM 2327 H ASN A 267 31.037 99.083 35.125 1.00 0.00 H -ATOM 2328 HD21 ASN A 267 30.149 102.038 39.687 1.00 0.00 H -ATOM 2329 HD22 ASN A 267 29.851 101.686 38.023 1.00 0.00 H -ATOM 2330 N LYS A 268 32.537 96.992 38.195 1.00 57.91 N -ATOM 2331 CA LYS A 268 33.577 96.479 39.031 1.00 59.37 C -ATOM 2332 C LYS A 268 34.831 96.230 38.214 1.00 59.26 C -ATOM 2333 O LYS A 268 34.963 95.585 37.160 1.00 59.76 O -ATOM 2334 CB LYS A 268 33.008 95.272 39.776 1.00 60.75 C -ATOM 2335 CG LYS A 268 32.148 95.918 40.894 1.00 63.85 C -ATOM 2336 CD LYS A 268 32.996 96.841 41.815 1.00 66.78 C -ATOM 2337 CE LYS A 268 32.295 97.752 42.849 1.00 67.93 C -ATOM 2338 NZ LYS A 268 31.656 98.936 42.296 1.00 66.29 N -ATOM 2339 H LYS A 268 31.941 96.371 37.742 1.00 0.00 H -ATOM 2340 HZ1 LYS A 268 32.308 99.523 41.738 1.00 0.00 H -ATOM 2341 HZ2 LYS A 268 30.902 98.683 41.619 1.00 0.00 H -ATOM 2342 HZ3 LYS A 268 31.233 99.523 43.035 1.00 0.00 H -ATOM 2343 N LYS A 269 35.621 97.114 38.824 1.00 57.97 N -ATOM 2344 CA LYS A 269 36.931 97.649 38.495 1.00 58.02 C -ATOM 2345 C LYS A 269 36.357 99.016 38.161 1.00 58.12 C -ATOM 2346 O LYS A 269 35.432 99.109 37.355 1.00 56.45 O -ATOM 2347 CB LYS A 269 37.612 97.200 37.204 1.00 57.56 C -ATOM 2348 CG LYS A 269 38.044 95.760 37.083 1.00 56.33 C -ATOM 2349 CD LYS A 269 38.169 95.561 35.583 1.00 53.90 C -ATOM 2350 CE LYS A 269 37.547 94.247 35.104 1.00 50.26 C -ATOM 2351 NZ LYS A 269 36.093 94.265 35.083 1.00 48.54 N -ATOM 2352 H LYS A 269 35.235 97.569 39.598 1.00 0.00 H -ATOM 2353 HZ1 LYS A 269 35.717 94.547 36.017 1.00 0.00 H -ATOM 2354 HZ2 LYS A 269 35.739 94.942 34.369 1.00 0.00 H -ATOM 2355 HZ3 LYS A 269 35.752 93.311 34.849 1.00 0.00 H -ATOM 2356 N SER A 270 36.814 100.091 38.789 1.00 60.19 N -ATOM 2357 CA SER A 270 36.214 101.357 38.514 1.00 62.97 C -ATOM 2358 C SER A 270 36.938 102.528 37.856 1.00 64.95 C -ATOM 2359 O SER A 270 36.205 103.485 37.554 1.00 65.72 O -ATOM 2360 CB SER A 270 35.574 101.802 39.804 1.00 62.36 C -ATOM 2361 OG SER A 270 34.181 101.628 39.526 1.00 64.50 O -ATOM 2362 H SER A 270 37.587 100.053 39.387 1.00 0.00 H -ATOM 2363 HG SER A 270 34.004 100.677 39.337 1.00 0.00 H -ATOM 2364 N PRO A 271 38.246 102.563 37.513 1.00 66.40 N -ATOM 2365 CA PRO A 271 38.776 102.310 36.167 1.00 64.93 C -ATOM 2366 C PRO A 271 38.178 101.025 35.668 1.00 61.93 C -ATOM 2367 O PRO A 271 38.634 99.893 35.822 1.00 61.12 O -ATOM 2368 CB PRO A 271 40.265 102.254 36.352 1.00 67.72 C -ATOM 2369 CG PRO A 271 40.483 103.328 37.383 1.00 68.81 C -ATOM 2370 CD PRO A 271 39.320 103.088 38.360 1.00 68.28 C -ATOM 2371 N LYS A 272 36.995 101.349 35.217 1.00 59.20 N -ATOM 2372 CA LYS A 272 36.098 100.317 34.825 1.00 57.31 C -ATOM 2373 C LYS A 272 36.548 99.908 33.457 1.00 52.57 C -ATOM 2374 O LYS A 272 37.302 100.553 32.718 1.00 46.27 O -ATOM 2375 CB LYS A 272 34.634 100.838 34.785 1.00 62.98 C -ATOM 2376 CG LYS A 272 33.934 101.271 36.079 1.00 64.27 C -ATOM 2377 CD LYS A 272 32.879 102.356 35.898 1.00 65.99 C -ATOM 2378 CE LYS A 272 32.552 102.980 37.254 1.00 66.24 C -ATOM 2379 NZ LYS A 272 33.681 103.642 37.892 1.00 64.85 N -ATOM 2380 H LYS A 272 36.815 102.272 34.946 1.00 0.00 H -ATOM 2381 HZ1 LYS A 272 34.481 102.983 37.941 1.00 0.00 H -ATOM 2382 HZ2 LYS A 272 34.005 104.477 37.373 1.00 0.00 H -ATOM 2383 HZ3 LYS A 272 33.462 103.874 38.879 1.00 0.00 H -ATOM 2384 N GLY A 273 35.915 98.808 33.183 1.00 51.93 N -ATOM 2385 CA GLY A 273 36.040 98.197 31.912 1.00 48.01 C -ATOM 2386 C GLY A 273 36.648 96.874 32.191 1.00 43.05 C -ATOM 2387 O GLY A 273 36.333 96.145 33.156 1.00 42.92 O -ATOM 2388 H GLY A 273 35.345 98.389 33.859 1.00 0.00 H -ATOM 2389 N LYS A 274 37.573 96.601 31.343 1.00 41.64 N -ATOM 2390 CA LYS A 274 38.221 95.332 31.261 1.00 39.67 C -ATOM 2391 C LYS A 274 39.014 95.639 30.017 1.00 39.91 C -ATOM 2392 O LYS A 274 40.206 95.369 30.014 1.00 43.49 O -ATOM 2393 CB LYS A 274 37.204 94.240 31.005 1.00 42.82 C -ATOM 2394 CG LYS A 274 37.739 92.845 31.166 1.00 47.94 C -ATOM 2395 CD LYS A 274 36.640 91.848 30.832 1.00 51.99 C -ATOM 2396 CE LYS A 274 37.253 90.524 30.398 1.00 53.21 C -ATOM 2397 NZ LYS A 274 36.325 89.627 29.726 1.00 52.86 N -ATOM 2398 H LYS A 274 37.879 97.336 30.754 1.00 0.00 H -ATOM 2399 HZ1 LYS A 274 35.750 90.086 28.990 1.00 0.00 H -ATOM 2400 HZ2 LYS A 274 36.838 88.858 29.213 1.00 0.00 H -ATOM 2401 HZ3 LYS A 274 35.630 89.207 30.372 1.00 0.00 H -ATOM 2402 N LEU A 275 38.422 96.323 29.007 1.00 35.51 N -ATOM 2403 CA LEU A 275 39.093 96.596 27.731 1.00 29.95 C -ATOM 2404 C LEU A 275 40.122 97.703 27.863 1.00 26.62 C -ATOM 2405 O LEU A 275 39.851 98.746 28.476 1.00 26.83 O -ATOM 2406 CB LEU A 275 38.071 96.964 26.658 1.00 25.73 C -ATOM 2407 CG LEU A 275 36.645 96.497 26.802 1.00 21.73 C -ATOM 2408 CD1 LEU A 275 35.871 97.632 27.471 1.00 26.85 C -ATOM 2409 CD2 LEU A 275 36.035 96.187 25.461 1.00 21.68 C -ATOM 2410 H LEU A 275 37.528 96.682 29.162 1.00 0.00 H -ATOM 2411 N ARG A 276 41.310 97.461 27.296 1.00 21.04 N -ATOM 2412 CA ARG A 276 42.419 98.362 27.493 1.00 14.49 C -ATOM 2413 C ARG A 276 42.325 99.377 26.409 1.00 9.39 C -ATOM 2414 O ARG A 276 41.919 99.205 25.257 1.00 5.60 O -ATOM 2415 CB ARG A 276 43.705 97.570 27.465 1.00 19.80 C -ATOM 2416 CG ARG A 276 43.711 96.535 28.645 1.00 29.04 C -ATOM 2417 CD ARG A 276 43.626 94.952 28.427 1.00 36.48 C -ATOM 2418 NE ARG A 276 42.530 94.311 27.643 1.00 43.44 N -ATOM 2419 CZ ARG A 276 42.067 93.041 27.836 1.00 47.48 C -ATOM 2420 NH1 ARG A 276 42.790 92.163 28.536 1.00 50.05 N -ATOM 2421 NH2 ARG A 276 40.989 92.538 27.182 1.00 48.64 N -ATOM 2422 H ARG A 276 41.416 96.717 26.656 1.00 0.00 H -ATOM 2423 HE ARG A 276 42.258 94.730 26.790 1.00 0.00 H -ATOM 2424 HH11 ARG A 276 43.765 92.352 28.755 1.00 0.00 H -ATOM 2425 HH12 ARG A 276 42.492 91.203 28.573 1.00 0.00 H -ATOM 2426 HH21 ARG A 276 40.558 93.053 26.429 1.00 0.00 H -ATOM 2427 HH22 ARG A 276 40.622 91.592 27.339 1.00 0.00 H -ATOM 2428 N LEU A 277 42.601 100.527 26.974 1.00 7.88 N -ATOM 2429 CA LEU A 277 42.446 101.789 26.306 1.00 7.23 C -ATOM 2430 C LEU A 277 43.287 101.918 25.066 1.00 11.20 C -ATOM 2431 O LEU A 277 42.695 102.003 23.979 1.00 12.74 O -ATOM 2432 CB LEU A 277 42.779 102.917 27.251 1.00 2.38 C -ATOM 2433 CG LEU A 277 42.758 104.300 26.651 1.00 2.00 C -ATOM 2434 CD1 LEU A 277 41.378 104.736 26.329 1.00 2.00 C -ATOM 2435 CD2 LEU A 277 43.300 105.265 27.646 1.00 2.45 C -ATOM 2436 H LEU A 277 42.891 100.511 27.904 1.00 0.00 H -ATOM 2437 N LEU A 278 44.621 101.856 25.243 1.00 13.19 N -ATOM 2438 CA LEU A 278 45.547 102.067 24.152 1.00 10.83 C -ATOM 2439 C LEU A 278 45.343 101.194 22.936 1.00 8.73 C -ATOM 2440 O LEU A 278 45.362 101.671 21.802 1.00 10.34 O -ATOM 2441 CB LEU A 278 46.981 101.876 24.616 1.00 10.66 C -ATOM 2442 CG LEU A 278 47.752 102.987 25.322 1.00 8.25 C -ATOM 2443 CD1 LEU A 278 49.190 102.580 25.270 1.00 11.41 C -ATOM 2444 CD2 LEU A 278 47.740 104.316 24.605 1.00 4.26 C -ATOM 2445 H LEU A 278 44.972 101.699 26.144 1.00 0.00 H -ATOM 2446 N TYR A 279 45.099 99.926 23.189 1.00 6.97 N -ATOM 2447 CA TYR A 279 44.922 99.001 22.093 1.00 12.84 C -ATOM 2448 C TYR A 279 43.573 98.364 21.822 1.00 17.06 C -ATOM 2449 O TYR A 279 43.464 97.702 20.795 1.00 22.02 O -ATOM 2450 CB TYR A 279 45.925 97.889 22.220 1.00 16.50 C -ATOM 2451 CG TYR A 279 46.253 97.476 23.641 1.00 18.07 C -ATOM 2452 CD1 TYR A 279 47.240 98.134 24.328 1.00 17.48 C -ATOM 2453 CD2 TYR A 279 45.563 96.444 24.214 1.00 18.41 C -ATOM 2454 CE1 TYR A 279 47.579 97.725 25.579 1.00 17.72 C -ATOM 2455 CE2 TYR A 279 45.920 96.007 25.460 1.00 19.89 C -ATOM 2456 CZ TYR A 279 46.946 96.630 26.110 1.00 21.77 C -ATOM 2457 OH TYR A 279 47.428 96.046 27.269 1.00 24.85 O -ATOM 2458 H TYR A 279 44.988 99.624 24.112 1.00 0.00 H -ATOM 2459 HH TYR A 279 47.945 95.267 26.966 1.00 0.00 H -ATOM 2460 N GLU A 280 42.529 98.453 22.648 1.00 19.62 N -ATOM 2461 CA GLU A 280 41.230 97.953 22.248 1.00 14.02 C -ATOM 2462 C GLU A 280 40.402 99.166 22.007 1.00 10.88 C -ATOM 2463 O GLU A 280 39.954 99.428 20.890 1.00 11.89 O -ATOM 2464 CB GLU A 280 40.518 97.139 23.326 1.00 18.16 C -ATOM 2465 CG GLU A 280 40.798 95.649 23.276 1.00 19.32 C -ATOM 2466 CD GLU A 280 41.402 95.096 24.536 1.00 18.03 C -ATOM 2467 OE1 GLU A 280 42.300 95.718 25.085 1.00 21.50 O -ATOM 2468 OE2 GLU A 280 40.930 94.100 25.040 1.00 14.78 O -ATOM 2469 H GLU A 280 42.640 98.780 23.554 1.00 0.00 H -ATOM 2470 N CYS A 281 40.225 99.963 23.045 1.00 10.43 N -ATOM 2471 CA CYS A 281 39.316 101.085 22.931 1.00 16.02 C -ATOM 2472 C CYS A 281 39.682 102.136 21.907 1.00 15.85 C -ATOM 2473 O CYS A 281 38.813 102.494 21.104 1.00 18.78 O -ATOM 2474 CB CYS A 281 39.163 101.761 24.275 1.00 15.46 C -ATOM 2475 SG CYS A 281 38.490 100.479 25.356 1.00 23.87 S -ATOM 2476 H CYS A 281 40.653 99.746 23.895 1.00 0.00 H -ATOM 2477 N ASN A 282 40.931 102.604 21.827 1.00 13.96 N -ATOM 2478 CA ASN A 282 41.241 103.673 20.898 1.00 12.64 C -ATOM 2479 C ASN A 282 41.268 103.276 19.429 1.00 11.24 C -ATOM 2480 O ASN A 282 40.714 104.080 18.678 1.00 13.11 O -ATOM 2481 CB ASN A 282 42.569 104.333 21.310 1.00 16.51 C -ATOM 2482 CG ASN A 282 42.438 105.380 22.424 1.00 19.72 C -ATOM 2483 OD1 ASN A 282 43.394 106.007 22.880 1.00 21.80 O -ATOM 2484 ND2 ASN A 282 41.256 105.681 22.945 1.00 24.20 N -ATOM 2485 H ASN A 282 41.632 102.202 22.385 1.00 0.00 H -ATOM 2486 HD21 ASN A 282 41.254 106.358 23.663 1.00 0.00 H -ATOM 2487 HD22 ASN A 282 40.446 105.246 22.619 1.00 0.00 H -ATOM 2488 N PRO A 283 41.760 102.139 18.902 1.00 6.68 N -ATOM 2489 CA PRO A 283 41.505 101.710 17.531 1.00 6.27 C -ATOM 2490 C PRO A 283 40.052 101.612 17.142 1.00 9.29 C -ATOM 2491 O PRO A 283 39.600 102.188 16.149 1.00 9.07 O -ATOM 2492 CB PRO A 283 42.182 100.396 17.393 1.00 5.42 C -ATOM 2493 CG PRO A 283 42.602 100.035 18.791 1.00 5.25 C -ATOM 2494 CD PRO A 283 42.852 101.351 19.446 1.00 6.42 C -ATOM 2495 N MET A 284 39.294 100.906 17.966 1.00 11.59 N -ATOM 2496 CA MET A 284 37.869 100.734 17.743 1.00 9.13 C -ATOM 2497 C MET A 284 37.125 102.074 17.678 1.00 12.54 C -ATOM 2498 O MET A 284 36.505 102.437 16.662 1.00 14.69 O -ATOM 2499 CB MET A 284 37.422 99.867 18.846 1.00 3.28 C -ATOM 2500 CG MET A 284 38.073 98.512 18.625 1.00 5.24 C -ATOM 2501 SD MET A 284 37.567 97.702 17.075 1.00 3.07 S -ATOM 2502 CE MET A 284 37.887 96.132 17.810 1.00 5.65 C -ATOM 2503 H MET A 284 39.712 100.511 18.765 1.00 0.00 H -ATOM 2504 N ALA A 285 37.277 102.901 18.712 1.00 12.47 N -ATOM 2505 CA ALA A 285 36.707 104.245 18.715 1.00 12.13 C -ATOM 2506 C ALA A 285 37.090 105.087 17.485 1.00 10.84 C -ATOM 2507 O ALA A 285 36.238 105.689 16.828 1.00 6.58 O -ATOM 2508 CB ALA A 285 37.168 104.980 19.956 1.00 11.71 C -ATOM 2509 H ALA A 285 37.791 102.604 19.490 1.00 0.00 H -ATOM 2510 N TYR A 286 38.371 105.048 17.110 1.00 8.42 N -ATOM 2511 CA TYR A 286 38.849 105.769 15.961 1.00 5.81 C -ATOM 2512 C TYR A 286 38.119 105.325 14.710 1.00 5.68 C -ATOM 2513 O TYR A 286 37.827 106.165 13.840 1.00 2.00 O -ATOM 2514 CB TYR A 286 40.362 105.530 15.831 1.00 4.02 C -ATOM 2515 CG TYR A 286 41.041 106.255 14.675 1.00 6.17 C -ATOM 2516 CD1 TYR A 286 40.971 105.781 13.367 1.00 5.79 C -ATOM 2517 CD2 TYR A 286 41.700 107.440 14.937 1.00 6.71 C -ATOM 2518 CE1 TYR A 286 41.487 106.517 12.314 1.00 3.96 C -ATOM 2519 CE2 TYR A 286 42.232 108.162 13.884 1.00 5.67 C -ATOM 2520 CZ TYR A 286 42.086 107.724 12.583 1.00 5.68 C -ATOM 2521 OH TYR A 286 42.489 108.547 11.556 1.00 7.04 O -ATOM 2522 H TYR A 286 39.011 104.528 17.639 1.00 0.00 H -ATOM 2523 HH TYR A 286 42.378 108.037 10.748 1.00 0.00 H -ATOM 2524 N VAL A 287 37.814 104.022 14.632 1.00 6.97 N -ATOM 2525 CA VAL A 287 37.207 103.496 13.412 1.00 11.81 C -ATOM 2526 C VAL A 287 35.783 103.983 13.243 1.00 10.82 C -ATOM 2527 O VAL A 287 35.351 104.494 12.206 1.00 11.77 O -ATOM 2528 CB VAL A 287 37.226 101.968 13.433 1.00 11.05 C -ATOM 2529 CG1 VAL A 287 36.459 101.472 12.249 1.00 11.35 C -ATOM 2530 CG2 VAL A 287 38.626 101.418 13.268 1.00 8.69 C -ATOM 2531 H VAL A 287 38.024 103.411 15.376 1.00 0.00 H -ATOM 2532 N MET A 288 35.117 103.813 14.374 1.00 12.98 N -ATOM 2533 CA MET A 288 33.728 104.136 14.590 1.00 11.77 C -ATOM 2534 C MET A 288 33.560 105.583 14.263 1.00 14.32 C -ATOM 2535 O MET A 288 32.841 105.875 13.317 1.00 18.39 O -ATOM 2536 CB MET A 288 33.446 103.853 16.027 1.00 14.28 C -ATOM 2537 CG MET A 288 32.037 103.837 16.435 1.00 9.77 C -ATOM 2538 SD MET A 288 31.316 102.515 15.482 1.00 10.15 S -ATOM 2539 CE MET A 288 32.241 101.094 15.928 1.00 11.98 C -ATOM 2540 H MET A 288 35.628 103.453 15.133 1.00 0.00 H -ATOM 2541 N GLU A 289 34.276 106.473 14.953 1.00 19.07 N -ATOM 2542 CA GLU A 289 34.210 107.906 14.683 1.00 21.31 C -ATOM 2543 C GLU A 289 34.524 108.175 13.220 1.00 21.23 C -ATOM 2544 O GLU A 289 33.782 108.903 12.553 1.00 21.09 O -ATOM 2545 CB GLU A 289 35.214 108.761 15.520 1.00 20.60 C -ATOM 2546 CG GLU A 289 34.977 108.837 17.050 1.00 25.81 C -ATOM 2547 CD GLU A 289 35.129 110.193 17.771 1.00 27.07 C -ATOM 2548 OE1 GLU A 289 35.816 111.085 17.259 1.00 26.67 O -ATOM 2549 OE2 GLU A 289 34.550 110.345 18.864 1.00 28.25 O -ATOM 2550 H GLU A 289 34.862 106.171 15.672 1.00 0.00 H -ATOM 2551 N LYS A 290 35.533 107.530 12.624 1.00 22.95 N -ATOM 2552 CA LYS A 290 35.855 107.804 11.233 1.00 17.37 C -ATOM 2553 C LYS A 290 34.819 107.352 10.235 1.00 15.04 C -ATOM 2554 O LYS A 290 34.853 107.726 9.059 1.00 18.51 O -ATOM 2555 CB LYS A 290 37.189 107.173 10.923 1.00 14.44 C -ATOM 2556 CG LYS A 290 38.269 108.143 11.295 1.00 11.80 C -ATOM 2557 CD LYS A 290 38.186 109.240 10.289 1.00 13.28 C -ATOM 2558 CE LYS A 290 39.244 110.257 10.584 1.00 15.76 C -ATOM 2559 NZ LYS A 290 39.101 111.209 9.511 1.00 18.91 N -ATOM 2560 H LYS A 290 36.063 106.873 13.126 1.00 0.00 H -ATOM 2561 HZ1 LYS A 290 39.218 110.677 8.619 1.00 0.00 H -ATOM 2562 HZ2 LYS A 290 38.157 111.633 9.503 1.00 0.00 H -ATOM 2563 HZ3 LYS A 290 39.847 111.920 9.503 1.00 0.00 H -ATOM 2564 N ALA A 291 33.942 106.485 10.696 1.00 14.86 N -ATOM 2565 CA ALA A 291 32.876 106.014 9.868 1.00 16.02 C -ATOM 2566 C ALA A 291 31.629 106.731 10.357 1.00 12.99 C -ATOM 2567 O ALA A 291 30.556 106.435 9.859 1.00 18.27 O -ATOM 2568 CB ALA A 291 32.751 104.499 10.033 1.00 12.35 C -ATOM 2569 H ALA A 291 34.055 106.097 11.587 1.00 0.00 H -ATOM 2570 N GLY A 292 31.633 107.645 11.321 1.00 10.92 N -ATOM 2571 CA GLY A 292 30.444 108.424 11.688 1.00 12.57 C -ATOM 2572 C GLY A 292 29.708 108.042 12.989 1.00 14.68 C -ATOM 2573 O GLY A 292 28.571 108.484 13.189 1.00 16.56 O -ATOM 2574 H GLY A 292 32.458 107.772 11.824 1.00 0.00 H -ATOM 2575 N GLY A 293 30.251 107.159 13.850 1.00 16.19 N -ATOM 2576 CA GLY A 293 29.636 106.811 15.123 1.00 10.56 C -ATOM 2577 C GLY A 293 30.295 107.668 16.193 1.00 15.68 C -ATOM 2578 O GLY A 293 31.098 108.541 15.893 1.00 16.31 O -ATOM 2579 H GLY A 293 31.131 106.801 13.628 1.00 0.00 H -ATOM 2580 N LEU A 294 30.006 107.510 17.470 1.00 13.38 N -ATOM 2581 CA LEU A 294 30.676 108.325 18.489 1.00 15.50 C -ATOM 2582 C LEU A 294 31.097 107.333 19.569 1.00 16.06 C -ATOM 2583 O LEU A 294 30.424 106.308 19.696 1.00 16.08 O -ATOM 2584 CB LEU A 294 29.731 109.338 19.120 1.00 16.16 C -ATOM 2585 CG LEU A 294 28.662 110.003 18.299 1.00 14.99 C -ATOM 2586 CD1 LEU A 294 27.915 110.875 19.243 1.00 16.63 C -ATOM 2587 CD2 LEU A 294 29.209 110.843 17.177 1.00 19.08 C -ATOM 2588 H LEU A 294 29.386 106.792 17.750 1.00 0.00 H -ATOM 2589 N ALA A 295 32.154 107.499 20.360 1.00 17.26 N -ATOM 2590 CA ALA A 295 32.454 106.525 21.392 1.00 16.89 C -ATOM 2591 C ALA A 295 32.856 107.279 22.624 1.00 17.96 C -ATOM 2592 O ALA A 295 33.804 108.078 22.651 1.00 16.20 O -ATOM 2593 CB ALA A 295 33.594 105.636 20.997 1.00 18.03 C -ATOM 2594 H ALA A 295 32.765 108.263 20.237 1.00 0.00 H -ATOM 2595 N THR A 296 32.115 106.924 23.652 1.00 19.07 N -ATOM 2596 CA THR A 296 32.093 107.691 24.864 1.00 19.70 C -ATOM 2597 C THR A 296 32.308 106.739 25.988 1.00 19.76 C -ATOM 2598 O THR A 296 32.085 105.534 25.926 1.00 23.94 O -ATOM 2599 CB THR A 296 30.718 108.382 25.024 1.00 20.17 C -ATOM 2600 OG1 THR A 296 30.230 108.726 23.717 1.00 24.70 O -ATOM 2601 CG2 THR A 296 30.804 109.667 25.820 1.00 18.30 C -ATOM 2602 H THR A 296 31.626 106.072 23.627 1.00 0.00 H -ATOM 2603 HG1 THR A 296 30.022 107.924 23.228 1.00 0.00 H -ATOM 2604 N THR A 297 32.830 107.339 27.011 1.00 25.92 N -ATOM 2605 CA THR A 297 32.915 106.725 28.314 1.00 32.16 C -ATOM 2606 C THR A 297 31.572 106.950 29.013 1.00 30.65 C -ATOM 2607 O THR A 297 31.311 106.441 30.103 1.00 33.25 O -ATOM 2608 CB THR A 297 34.128 107.423 28.959 1.00 30.26 C -ATOM 2609 OG1 THR A 297 35.172 106.827 28.224 1.00 34.37 O -ATOM 2610 CG2 THR A 297 34.328 107.330 30.449 1.00 31.99 C -ATOM 2611 H THR A 297 33.368 108.128 26.844 1.00 0.00 H -ATOM 2612 HG1 THR A 297 34.978 105.873 28.093 1.00 0.00 H -ATOM 2613 N GLY A 298 30.660 107.684 28.387 1.00 29.46 N -ATOM 2614 CA GLY A 298 29.440 108.094 29.015 1.00 31.31 C -ATOM 2615 C GLY A 298 29.734 109.521 29.413 1.00 34.22 C -ATOM 2616 O GLY A 298 29.224 110.442 28.792 1.00 36.01 O -ATOM 2617 H GLY A 298 30.825 107.978 27.482 1.00 0.00 H -ATOM 2618 N LYS A 299 30.610 109.711 30.392 1.00 35.56 N -ATOM 2619 CA LYS A 299 30.979 111.036 30.828 1.00 39.39 C -ATOM 2620 C LYS A 299 32.163 111.636 30.093 1.00 40.85 C -ATOM 2621 O LYS A 299 32.227 112.855 29.899 1.00 41.82 O -ATOM 2622 CB LYS A 299 31.302 111.029 32.311 1.00 44.05 C -ATOM 2623 CG LYS A 299 31.552 112.416 32.941 1.00 52.11 C -ATOM 2624 CD LYS A 299 30.299 113.304 33.115 1.00 57.25 C -ATOM 2625 CE LYS A 299 29.798 114.082 31.881 1.00 57.70 C -ATOM 2626 NZ LYS A 299 28.532 114.730 32.188 1.00 58.25 N -ATOM 2627 H LYS A 299 30.974 108.925 30.849 1.00 0.00 H -ATOM 2628 HZ1 LYS A 299 27.856 114.017 32.539 1.00 0.00 H -ATOM 2629 HZ2 LYS A 299 28.684 115.453 32.920 1.00 0.00 H -ATOM 2630 HZ3 LYS A 299 28.158 115.170 31.324 1.00 0.00 H -ATOM 2631 N GLU A 300 33.128 110.772 29.792 1.00 43.80 N -ATOM 2632 CA GLU A 300 34.330 111.175 29.085 1.00 38.37 C -ATOM 2633 C GLU A 300 34.216 110.751 27.651 1.00 34.05 C -ATOM 2634 O GLU A 300 33.457 109.814 27.398 1.00 26.98 O -ATOM 2635 CB GLU A 300 35.519 110.524 29.716 1.00 41.53 C -ATOM 2636 CG GLU A 300 36.266 111.602 30.425 1.00 46.20 C -ATOM 2637 CD GLU A 300 37.113 112.403 29.451 1.00 48.28 C -ATOM 2638 OE1 GLU A 300 36.588 113.205 28.652 1.00 48.57 O -ATOM 2639 OE2 GLU A 300 38.323 112.168 29.496 1.00 49.84 O -ATOM 2640 H GLU A 300 33.029 109.835 30.018 1.00 0.00 H -ATOM 2641 N ALA A 301 34.884 111.390 26.711 1.00 31.25 N -ATOM 2642 CA ALA A 301 34.800 110.981 25.312 1.00 30.47 C -ATOM 2643 C ALA A 301 36.067 110.188 25.036 1.00 28.90 C -ATOM 2644 O ALA A 301 37.166 110.771 25.079 1.00 33.48 O -ATOM 2645 CB ALA A 301 34.774 112.187 24.406 1.00 29.82 C -ATOM 2646 H ALA A 301 35.540 112.073 27.010 1.00 0.00 H -ATOM 2647 N VAL A 302 36.010 108.910 24.638 1.00 25.26 N -ATOM 2648 CA VAL A 302 37.231 108.092 24.685 1.00 20.81 C -ATOM 2649 C VAL A 302 38.486 108.457 23.877 1.00 17.83 C -ATOM 2650 O VAL A 302 39.552 108.299 24.468 1.00 13.67 O -ATOM 2651 CB VAL A 302 36.813 106.607 24.432 1.00 16.08 C -ATOM 2652 CG1 VAL A 302 37.439 105.859 23.266 1.00 13.44 C -ATOM 2653 CG2 VAL A 302 37.285 105.932 25.691 1.00 15.07 C -ATOM 2654 H VAL A 302 35.201 108.560 24.199 1.00 0.00 H -ATOM 2655 N LEU A 303 38.474 108.975 22.639 1.00 10.22 N -ATOM 2656 CA LEU A 303 39.736 109.214 21.955 1.00 6.40 C -ATOM 2657 C LEU A 303 40.533 110.429 22.472 1.00 12.39 C -ATOM 2658 O LEU A 303 41.708 110.641 22.113 1.00 11.54 O -ATOM 2659 CB LEU A 303 39.520 109.432 20.481 1.00 3.53 C -ATOM 2660 CG LEU A 303 39.124 108.430 19.474 1.00 2.00 C -ATOM 2661 CD1 LEU A 303 39.118 109.194 18.175 1.00 2.00 C -ATOM 2662 CD2 LEU A 303 40.046 107.266 19.398 1.00 2.00 C -ATOM 2663 H LEU A 303 37.636 109.281 22.230 1.00 0.00 H -ATOM 2664 N ASP A 304 39.883 111.206 23.342 1.00 12.59 N -ATOM 2665 CA ASP A 304 40.474 112.432 23.843 1.00 12.07 C -ATOM 2666 C ASP A 304 40.952 112.278 25.284 1.00 8.92 C -ATOM 2667 O ASP A 304 41.680 113.128 25.835 1.00 12.80 O -ATOM 2668 CB ASP A 304 39.423 113.569 23.658 1.00 11.10 C -ATOM 2669 CG ASP A 304 39.097 113.901 22.184 1.00 14.67 C -ATOM 2670 OD1 ASP A 304 39.858 113.524 21.277 1.00 18.80 O -ATOM 2671 OD2 ASP A 304 38.052 114.509 21.923 1.00 14.27 O -ATOM 2672 H ASP A 304 38.980 110.997 23.646 1.00 0.00 H -ATOM 2673 N ILE A 305 40.636 111.119 25.880 1.00 4.01 N -ATOM 2674 CA ILE A 305 41.226 110.761 27.153 1.00 4.99 C -ATOM 2675 C ILE A 305 42.702 110.654 26.829 1.00 10.28 C -ATOM 2676 O ILE A 305 43.102 110.193 25.763 1.00 18.47 O -ATOM 2677 CB ILE A 305 40.747 109.410 27.660 1.00 6.41 C -ATOM 2678 CG1 ILE A 305 39.268 109.509 27.904 1.00 2.50 C -ATOM 2679 CG2 ILE A 305 41.558 108.973 28.898 1.00 2.00 C -ATOM 2680 CD1 ILE A 305 38.760 108.107 28.210 1.00 8.43 C -ATOM 2681 H ILE A 305 40.056 110.490 25.412 1.00 0.00 H -ATOM 2682 N VAL A 306 43.533 111.109 27.730 1.00 11.87 N -ATOM 2683 CA VAL A 306 44.973 111.143 27.578 1.00 9.46 C -ATOM 2684 C VAL A 306 45.384 110.051 28.520 1.00 11.72 C -ATOM 2685 O VAL A 306 44.859 110.034 29.632 1.00 19.61 O -ATOM 2686 CB VAL A 306 45.421 112.550 28.012 1.00 7.80 C -ATOM 2687 CG1 VAL A 306 46.814 112.596 28.579 1.00 8.52 C -ATOM 2688 CG2 VAL A 306 45.350 113.424 26.761 1.00 7.51 C -ATOM 2689 H VAL A 306 43.172 111.368 28.598 1.00 0.00 H -ATOM 2690 N PRO A 307 46.234 109.110 28.127 1.00 14.82 N -ATOM 2691 CA PRO A 307 46.671 107.967 28.964 1.00 16.98 C -ATOM 2692 C PRO A 307 47.706 108.231 30.072 1.00 17.71 C -ATOM 2693 O PRO A 307 48.397 109.251 30.110 1.00 18.68 O -ATOM 2694 CB PRO A 307 47.162 106.936 27.956 1.00 13.85 C -ATOM 2695 CG PRO A 307 46.571 107.434 26.639 1.00 14.75 C -ATOM 2696 CD PRO A 307 46.670 108.952 26.749 1.00 14.46 C -ATOM 2697 N THR A 308 47.847 107.328 31.023 1.00 22.01 N -ATOM 2698 CA THR A 308 48.753 107.481 32.162 1.00 25.23 C -ATOM 2699 C THR A 308 49.663 106.244 32.221 1.00 28.55 C -ATOM 2700 O THR A 308 50.846 106.288 32.607 1.00 27.09 O -ATOM 2701 CB THR A 308 47.838 107.666 33.430 1.00 22.90 C -ATOM 2702 OG1 THR A 308 47.298 108.966 33.296 1.00 26.27 O -ATOM 2703 CG2 THR A 308 48.508 107.604 34.772 1.00 23.20 C -ATOM 2704 H THR A 308 47.264 106.552 31.004 1.00 0.00 H -ATOM 2705 HG1 THR A 308 47.895 109.522 32.777 1.00 0.00 H -ATOM 2706 N ASP A 309 49.082 105.130 31.769 1.00 28.41 N -ATOM 2707 CA ASP A 309 49.743 103.847 31.792 1.00 29.18 C -ATOM 2708 C ASP A 309 49.522 103.278 30.400 1.00 28.33 C -ATOM 2709 O ASP A 309 48.536 103.613 29.736 1.00 29.92 O -ATOM 2710 CB ASP A 309 49.071 103.079 32.923 1.00 31.73 C -ATOM 2711 CG ASP A 309 49.300 101.586 33.057 1.00 35.98 C -ATOM 2712 OD1 ASP A 309 50.239 100.996 32.494 1.00 39.87 O -ATOM 2713 OD2 ASP A 309 48.478 100.984 33.739 1.00 37.13 O -ATOM 2714 H ASP A 309 48.200 105.172 31.348 1.00 0.00 H -ATOM 2715 N ILE A 310 50.417 102.434 29.922 1.00 23.59 N -ATOM 2716 CA ILE A 310 50.284 101.835 28.609 1.00 22.57 C -ATOM 2717 C ILE A 310 49.206 100.776 28.641 1.00 26.78 C -ATOM 2718 O ILE A 310 48.726 100.332 27.596 1.00 30.25 O -ATOM 2719 CB ILE A 310 51.560 101.119 28.114 1.00 19.50 C -ATOM 2720 CG1 ILE A 310 51.980 99.940 28.983 1.00 18.08 C -ATOM 2721 CG2 ILE A 310 52.665 102.126 28.155 1.00 19.92 C -ATOM 2722 CD1 ILE A 310 53.193 99.116 28.531 1.00 13.36 C -ATOM 2723 H ILE A 310 51.122 102.152 30.541 1.00 0.00 H -ATOM 2724 N HIS A 311 48.933 100.297 29.863 1.00 29.71 N -ATOM 2725 CA HIS A 311 48.053 99.160 30.096 1.00 32.56 C -ATOM 2726 C HIS A 311 46.721 99.493 30.770 1.00 32.44 C -ATOM 2727 O HIS A 311 45.969 98.596 31.211 1.00 30.00 O -ATOM 2728 CB HIS A 311 48.810 98.135 30.938 1.00 28.99 C -ATOM 2729 CG HIS A 311 49.695 97.213 30.124 1.00 29.83 C -ATOM 2730 ND1 HIS A 311 49.204 96.358 29.246 1.00 31.09 N -ATOM 2731 CD2 HIS A 311 51.038 96.990 30.233 1.00 29.83 C -ATOM 2732 CE1 HIS A 311 50.195 95.628 28.800 1.00 31.22 C -ATOM 2733 NE2 HIS A 311 51.279 96.023 29.403 1.00 31.08 N -ATOM 2734 H HIS A 311 49.308 100.748 30.652 1.00 0.00 H -ATOM 2735 HD1 HIS A 311 48.257 96.231 28.961 1.00 0.00 H -ATOM 2736 HE2 HIS A 311 52.149 95.618 29.201 1.00 0.00 H -ATOM 2737 N GLN A 312 46.444 100.805 30.840 1.00 29.90 N -ATOM 2738 CA GLN A 312 45.238 101.273 31.473 1.00 29.02 C -ATOM 2739 C GLN A 312 44.009 100.875 30.657 1.00 32.33 C -ATOM 2740 O GLN A 312 44.017 100.691 29.425 1.00 36.82 O -ATOM 2741 CB GLN A 312 45.310 102.789 31.676 1.00 26.70 C -ATOM 2742 CG GLN A 312 44.931 103.748 30.566 1.00 25.84 C -ATOM 2743 CD GLN A 312 44.803 105.169 31.088 1.00 24.14 C -ATOM 2744 OE1 GLN A 312 45.764 105.708 31.625 1.00 22.79 O -ATOM 2745 NE2 GLN A 312 43.656 105.823 31.005 1.00 21.61 N -ATOM 2746 H GLN A 312 47.037 101.447 30.392 1.00 0.00 H -ATOM 2747 HE21 GLN A 312 43.629 106.739 31.358 1.00 0.00 H -ATOM 2748 HE22 GLN A 312 42.885 105.373 30.609 1.00 0.00 H -ATOM 2749 N ARG A 313 42.975 100.849 31.489 1.00 32.59 N -ATOM 2750 CA ARG A 313 41.661 100.271 31.287 1.00 30.94 C -ATOM 2751 C ARG A 313 40.685 101.407 31.139 1.00 28.99 C -ATOM 2752 O ARG A 313 40.855 102.427 31.822 1.00 31.56 O -ATOM 2753 CB ARG A 313 41.362 99.420 32.510 1.00 40.36 C -ATOM 2754 CG ARG A 313 41.818 100.039 33.896 1.00 52.76 C -ATOM 2755 CD ARG A 313 43.299 99.851 34.438 1.00 57.44 C -ATOM 2756 NE ARG A 313 43.955 101.081 34.942 1.00 62.50 N -ATOM 2757 CZ ARG A 313 45.303 101.216 35.029 1.00 64.16 C -ATOM 2758 NH1 ARG A 313 46.096 100.178 34.756 1.00 67.22 N -ATOM 2759 NH2 ARG A 313 45.872 102.373 35.405 1.00 61.25 N -ATOM 2760 H ARG A 313 43.024 101.432 32.271 1.00 0.00 H -ATOM 2761 HE ARG A 313 43.355 101.796 35.248 1.00 0.00 H -ATOM 2762 HH11 ARG A 313 45.738 99.297 34.442 1.00 0.00 H -ATOM 2763 HH12 ARG A 313 47.104 100.289 34.688 1.00 0.00 H -ATOM 2764 HH21 ARG A 313 45.344 103.190 35.639 1.00 0.00 H -ATOM 2765 HH22 ARG A 313 46.881 102.438 35.414 1.00 0.00 H -ATOM 2766 N ALA A 314 39.717 101.279 30.254 1.00 23.47 N -ATOM 2767 CA ALA A 314 38.757 102.330 30.037 1.00 22.05 C -ATOM 2768 C ALA A 314 37.358 101.748 29.802 1.00 26.06 C -ATOM 2769 O ALA A 314 37.229 100.627 29.282 1.00 27.63 O -ATOM 2770 CB ALA A 314 39.176 103.121 28.833 1.00 20.48 C -ATOM 2771 H ALA A 314 39.592 100.438 29.753 1.00 0.00 H -ATOM 2772 N PRO A 315 36.275 102.440 30.211 1.00 24.06 N -ATOM 2773 CA PRO A 315 34.886 102.109 29.923 1.00 22.03 C -ATOM 2774 C PRO A 315 34.592 102.492 28.502 1.00 19.68 C -ATOM 2775 O PRO A 315 34.979 103.608 28.096 1.00 18.72 O -ATOM 2776 CB PRO A 315 34.068 102.928 30.870 1.00 23.40 C -ATOM 2777 CG PRO A 315 35.068 103.477 31.851 1.00 19.21 C -ATOM 2778 CD PRO A 315 36.296 103.658 30.998 1.00 21.57 C -ATOM 2779 N ILE A 316 33.889 101.649 27.764 1.00 14.05 N -ATOM 2780 CA ILE A 316 33.588 102.121 26.431 1.00 17.44 C -ATOM 2781 C ILE A 316 32.143 101.819 26.034 1.00 17.38 C -ATOM 2782 O ILE A 316 31.494 100.874 26.512 1.00 17.39 O -ATOM 2783 CB ILE A 316 34.629 101.509 25.415 1.00 19.18 C -ATOM 2784 CG1 ILE A 316 34.493 102.277 24.094 1.00 19.27 C -ATOM 2785 CG2 ILE A 316 34.414 100.020 25.207 1.00 14.12 C -ATOM 2786 CD1 ILE A 316 35.544 101.992 23.030 1.00 20.54 C -ATOM 2787 H ILE A 316 33.531 100.797 28.105 1.00 0.00 H -ATOM 2788 N ILE A 317 31.612 102.716 25.216 1.00 12.51 N -ATOM 2789 CA ILE A 317 30.295 102.604 24.655 1.00 13.56 C -ATOM 2790 C ILE A 317 30.557 103.155 23.253 1.00 14.81 C -ATOM 2791 O ILE A 317 31.118 104.259 23.126 1.00 13.46 O -ATOM 2792 CB ILE A 317 29.331 103.492 25.511 1.00 14.78 C -ATOM 2793 CG1 ILE A 317 29.187 102.886 26.929 1.00 14.44 C -ATOM 2794 CG2 ILE A 317 27.979 103.640 24.780 1.00 15.33 C -ATOM 2795 CD1 ILE A 317 28.661 103.844 28.028 1.00 13.39 C -ATOM 2796 H ILE A 317 32.118 103.531 24.992 1.00 0.00 H -ATOM 2797 N LEU A 318 30.152 102.446 22.193 1.00 15.43 N -ATOM 2798 CA LEU A 318 30.452 102.825 20.815 1.00 12.85 C -ATOM 2799 C LEU A 318 29.346 102.382 19.840 1.00 12.33 C -ATOM 2800 O LEU A 318 28.598 101.431 20.098 1.00 11.73 O -ATOM 2801 CB LEU A 318 31.827 102.203 20.440 1.00 9.94 C -ATOM 2802 CG LEU A 318 31.908 100.668 20.585 1.00 12.00 C -ATOM 2803 CD1 LEU A 318 31.867 100.077 19.220 1.00 10.10 C -ATOM 2804 CD2 LEU A 318 33.181 100.215 21.280 1.00 14.16 C -ATOM 2805 H LEU A 318 29.574 101.664 22.326 1.00 0.00 H -ATOM 2806 N GLY A 319 29.185 103.104 18.737 1.00 11.29 N -ATOM 2807 CA GLY A 319 28.234 102.769 17.704 1.00 14.87 C -ATOM 2808 C GLY A 319 27.534 103.972 17.070 1.00 15.75 C -ATOM 2809 O GLY A 319 28.074 105.094 17.075 1.00 12.22 O -ATOM 2810 H GLY A 319 29.622 103.982 18.681 1.00 0.00 H -ATOM 2811 N SER A 320 26.342 103.697 16.500 1.00 18.42 N -ATOM 2812 CA SER A 320 25.492 104.619 15.745 1.00 13.30 C -ATOM 2813 C SER A 320 25.397 105.904 16.514 1.00 12.46 C -ATOM 2814 O SER A 320 25.261 105.865 17.736 1.00 13.05 O -ATOM 2815 CB SER A 320 24.115 103.994 15.576 1.00 9.71 C -ATOM 2816 OG SER A 320 24.120 102.786 14.808 1.00 4.37 O -ATOM 2817 H SER A 320 25.949 102.812 16.661 1.00 0.00 H -ATOM 2818 HG SER A 320 24.144 103.089 13.894 1.00 0.00 H -ATOM 2819 N PRO A 321 25.534 107.074 15.928 1.00 14.62 N -ATOM 2820 CA PRO A 321 25.451 108.330 16.673 1.00 18.02 C -ATOM 2821 C PRO A 321 24.212 108.419 17.595 1.00 24.08 C -ATOM 2822 O PRO A 321 24.306 108.289 18.830 1.00 23.66 O -ATOM 2823 CB PRO A 321 25.510 109.381 15.563 1.00 15.51 C -ATOM 2824 CG PRO A 321 25.085 108.642 14.303 1.00 15.26 C -ATOM 2825 CD PRO A 321 25.723 107.269 14.499 1.00 16.80 C -ATOM 2826 N GLU A 322 23.010 108.492 17.010 1.00 29.00 N -ATOM 2827 CA GLU A 322 21.746 108.653 17.709 1.00 33.54 C -ATOM 2828 C GLU A 322 21.544 107.837 18.978 1.00 32.42 C -ATOM 2829 O GLU A 322 21.138 108.369 20.013 1.00 32.53 O -ATOM 2830 CB GLU A 322 20.654 108.326 16.745 1.00 42.36 C -ATOM 2831 CG GLU A 322 19.628 109.427 16.800 1.00 54.28 C -ATOM 2832 CD GLU A 322 18.229 108.909 16.533 1.00 60.39 C -ATOM 2833 OE1 GLU A 322 17.974 108.453 15.423 1.00 62.98 O -ATOM 2834 OE2 GLU A 322 17.375 108.978 17.410 1.00 64.81 O -ATOM 2835 H GLU A 322 22.962 108.324 16.044 1.00 0.00 H -ATOM 2836 N ASP A 323 21.874 106.557 18.885 1.00 26.36 N -ATOM 2837 CA ASP A 323 21.786 105.628 19.982 1.00 23.95 C -ATOM 2838 C ASP A 323 22.714 105.904 21.134 1.00 24.09 C -ATOM 2839 O ASP A 323 22.354 105.696 22.301 1.00 21.56 O -ATOM 2840 CB ASP A 323 22.070 104.233 19.495 1.00 23.93 C -ATOM 2841 CG ASP A 323 20.931 103.639 18.716 1.00 24.64 C -ATOM 2842 OD1 ASP A 323 19.840 103.480 19.292 1.00 27.66 O -ATOM 2843 OD2 ASP A 323 21.143 103.377 17.535 1.00 21.29 O -ATOM 2844 H ASP A 323 22.168 106.194 18.025 1.00 0.00 H -ATOM 2845 N VAL A 324 23.930 106.345 20.834 1.00 21.31 N -ATOM 2846 CA VAL A 324 24.817 106.669 21.928 1.00 23.77 C -ATOM 2847 C VAL A 324 24.350 107.983 22.532 1.00 24.93 C -ATOM 2848 O VAL A 324 24.259 108.074 23.764 1.00 24.52 O -ATOM 2849 CB VAL A 324 26.296 106.778 21.464 1.00 22.85 C -ATOM 2850 CG1 VAL A 324 27.271 107.094 22.644 1.00 18.55 C -ATOM 2851 CG2 VAL A 324 26.640 105.445 20.816 1.00 18.30 C -ATOM 2852 H VAL A 324 24.210 106.406 19.893 1.00 0.00 H -ATOM 2853 N THR A 325 23.955 108.952 21.690 1.00 26.79 N -ATOM 2854 CA THR A 325 23.426 110.250 22.133 1.00 29.88 C -ATOM 2855 C THR A 325 22.328 109.992 23.166 1.00 30.32 C -ATOM 2856 O THR A 325 22.404 110.490 24.292 1.00 31.71 O -ATOM 2857 CB THR A 325 22.876 111.015 20.908 1.00 31.11 C -ATOM 2858 OG1 THR A 325 23.888 110.889 19.917 1.00 34.56 O -ATOM 2859 CG2 THR A 325 22.651 112.512 21.110 1.00 31.85 C -ATOM 2860 H THR A 325 24.038 108.777 20.735 1.00 0.00 H -ATOM 2861 HG1 THR A 325 23.912 109.992 19.581 1.00 0.00 H -ATOM 2862 N GLU A 326 21.467 109.034 22.799 1.00 29.71 N -ATOM 2863 CA GLU A 326 20.433 108.519 23.648 1.00 29.21 C -ATOM 2864 C GLU A 326 21.071 108.132 24.976 1.00 30.30 C -ATOM 2865 O GLU A 326 20.719 108.776 25.969 1.00 31.50 O -ATOM 2866 CB GLU A 326 19.790 107.334 22.936 1.00 32.77 C -ATOM 2867 CG GLU A 326 18.506 106.809 23.587 1.00 40.77 C -ATOM 2868 CD GLU A 326 17.519 106.025 22.709 1.00 43.74 C -ATOM 2869 OE1 GLU A 326 17.740 105.848 21.504 1.00 45.19 O -ATOM 2870 OE2 GLU A 326 16.486 105.583 23.221 1.00 43.41 O -ATOM 2871 H GLU A 326 21.518 108.677 21.893 1.00 0.00 H -ATOM 2872 N LEU A 327 22.082 107.254 25.105 1.00 29.65 N -ATOM 2873 CA LEU A 327 22.573 106.918 26.445 1.00 25.12 C -ATOM 2874 C LEU A 327 23.192 108.106 27.186 1.00 21.50 C -ATOM 2875 O LEU A 327 23.142 108.207 28.413 1.00 17.34 O -ATOM 2876 CB LEU A 327 23.609 105.745 26.388 1.00 22.75 C -ATOM 2877 CG LEU A 327 24.175 105.217 27.740 1.00 18.65 C -ATOM 2878 CD1 LEU A 327 23.102 104.916 28.774 1.00 16.55 C -ATOM 2879 CD2 LEU A 327 24.833 103.897 27.489 1.00 20.29 C -ATOM 2880 H LEU A 327 22.496 106.865 24.304 1.00 0.00 H -ATOM 2881 N LEU A 328 23.703 109.091 26.482 1.00 22.84 N -ATOM 2882 CA LEU A 328 24.323 110.196 27.163 1.00 27.86 C -ATOM 2883 C LEU A 328 23.237 111.045 27.734 1.00 30.00 C -ATOM 2884 O LEU A 328 23.298 111.369 28.916 1.00 31.25 O -ATOM 2885 CB LEU A 328 25.169 111.009 26.214 1.00 28.53 C -ATOM 2886 CG LEU A 328 26.254 110.198 25.526 1.00 27.26 C -ATOM 2887 CD1 LEU A 328 27.139 111.130 24.750 1.00 25.84 C -ATOM 2888 CD2 LEU A 328 27.063 109.419 26.561 1.00 30.42 C -ATOM 2889 H LEU A 328 23.654 109.059 25.504 1.00 0.00 H -ATOM 2890 N GLU A 329 22.201 111.358 26.960 1.00 33.86 N -ATOM 2891 CA GLU A 329 21.125 112.171 27.476 1.00 36.60 C -ATOM 2892 C GLU A 329 20.543 111.501 28.708 1.00 33.86 C -ATOM 2893 O GLU A 329 20.252 112.194 29.674 1.00 35.05 O -ATOM 2894 CB GLU A 329 20.041 112.360 26.443 1.00 39.45 C -ATOM 2895 CG GLU A 329 20.395 113.192 25.205 1.00 45.15 C -ATOM 2896 CD GLU A 329 19.238 113.340 24.190 1.00 49.57 C -ATOM 2897 OE1 GLU A 329 18.304 112.521 24.178 1.00 51.69 O -ATOM 2898 OE2 GLU A 329 19.268 114.283 23.391 1.00 50.11 O -ATOM 2899 H GLU A 329 22.128 110.995 26.055 1.00 0.00 H -ATOM 2900 N ILE A 330 20.444 110.176 28.774 1.00 32.36 N -ATOM 2901 CA ILE A 330 20.016 109.508 29.995 1.00 32.77 C -ATOM 2902 C ILE A 330 21.051 109.850 31.065 1.00 38.29 C -ATOM 2903 O ILE A 330 20.682 110.448 32.088 1.00 40.52 O -ATOM 2904 CB ILE A 330 19.945 107.951 29.806 1.00 29.09 C -ATOM 2905 CG1 ILE A 330 18.784 107.644 28.888 1.00 27.20 C -ATOM 2906 CG2 ILE A 330 19.796 107.201 31.134 1.00 27.29 C -ATOM 2907 CD1 ILE A 330 18.412 106.148 28.804 1.00 25.26 C -ATOM 2908 H ILE A 330 20.646 109.657 27.962 1.00 0.00 H -ATOM 2909 N TYR A 331 22.334 109.542 30.798 1.00 41.07 N -ATOM 2910 CA TYR A 331 23.436 109.716 31.742 1.00 42.78 C -ATOM 2911 C TYR A 331 23.561 111.139 32.273 1.00 46.73 C -ATOM 2912 O TYR A 331 23.890 111.300 33.447 1.00 45.79 O -ATOM 2913 CB TYR A 331 24.796 109.297 31.096 1.00 41.01 C -ATOM 2914 CG TYR A 331 25.367 107.919 31.507 1.00 40.39 C -ATOM 2915 CD1 TYR A 331 25.524 107.594 32.851 1.00 40.39 C -ATOM 2916 CD2 TYR A 331 25.801 106.995 30.550 1.00 38.20 C -ATOM 2917 CE1 TYR A 331 26.122 106.390 33.222 1.00 40.46 C -ATOM 2918 CE2 TYR A 331 26.392 105.783 30.920 1.00 35.03 C -ATOM 2919 CZ TYR A 331 26.563 105.485 32.265 1.00 37.33 C -ATOM 2920 OH TYR A 331 27.182 104.311 32.678 1.00 29.47 O -ATOM 2921 H TYR A 331 22.548 109.217 29.902 1.00 0.00 H -ATOM 2922 HH TYR A 331 27.783 104.017 31.982 1.00 0.00 H -ATOM 2923 N GLN A 332 23.231 112.187 31.506 1.00 50.76 N -ATOM 2924 CA GLN A 332 23.384 113.557 31.976 1.00 56.70 C -ATOM 2925 C GLN A 332 22.482 113.822 33.192 1.00 59.15 C -ATOM 2926 O GLN A 332 22.920 114.335 34.227 1.00 60.79 O -ATOM 2927 CB GLN A 332 23.063 114.543 30.800 1.00 58.47 C -ATOM 2928 CG GLN A 332 21.580 114.592 30.437 1.00 61.55 C -ATOM 2929 CD GLN A 332 21.020 115.388 29.262 1.00 64.36 C -ATOM 2930 OE1 GLN A 332 20.113 116.210 29.484 1.00 63.94 O -ATOM 2931 NE2 GLN A 332 21.419 115.205 28.006 1.00 62.15 N -ATOM 2932 H GLN A 332 22.829 112.001 30.637 1.00 0.00 H -ATOM 2933 HE21 GLN A 332 20.956 115.684 27.285 1.00 0.00 H -ATOM 2934 HE22 GLN A 332 22.129 114.558 27.819 1.00 0.00 H -ATOM 2935 N LYS A 333 21.220 113.396 33.147 1.00 60.10 N -ATOM 2936 CA LYS A 333 20.290 113.698 34.204 1.00 60.01 C -ATOM 2937 C LYS A 333 20.244 112.508 35.113 1.00 60.96 C -ATOM 2938 O LYS A 333 19.179 111.932 35.370 1.00 63.23 O -ATOM 2939 CB LYS A 333 18.916 114.004 33.599 1.00 63.78 C -ATOM 2940 CG LYS A 333 18.866 115.406 32.984 1.00 66.94 C -ATOM 2941 CD LYS A 333 17.469 115.858 32.570 1.00 68.49 C -ATOM 2942 CE LYS A 333 17.523 117.279 31.991 1.00 69.47 C -ATOM 2943 NZ LYS A 333 18.170 117.351 30.690 1.00 71.90 N -ATOM 2944 H LYS A 333 20.959 112.776 32.429 1.00 0.00 H -ATOM 2945 HZ1 LYS A 333 17.711 116.709 30.014 1.00 0.00 H -ATOM 2946 HZ2 LYS A 333 18.160 118.315 30.310 1.00 0.00 H -ATOM 2947 HZ3 LYS A 333 19.164 117.029 30.725 1.00 0.00 H -ATOM 2948 N HIS A 334 21.408 112.116 35.597 1.00 62.94 N -ATOM 2949 CA HIS A 334 21.622 110.993 36.506 1.00 64.50 C -ATOM 2950 C HIS A 334 22.961 111.350 37.154 1.00 68.56 C -ATOM 2951 O HIS A 334 23.221 112.548 37.336 1.00 68.51 O -ATOM 2952 CB HIS A 334 21.730 109.659 35.729 1.00 65.00 C -ATOM 2953 CG HIS A 334 20.435 108.925 35.376 1.00 64.07 C -ATOM 2954 ND1 HIS A 334 19.444 109.451 34.666 1.00 63.65 N -ATOM 2955 CD2 HIS A 334 20.101 107.632 35.689 1.00 62.93 C -ATOM 2956 CE1 HIS A 334 18.516 108.551 34.534 1.00 62.13 C -ATOM 2957 NE2 HIS A 334 18.930 107.470 35.150 1.00 62.75 N -ATOM 2958 H HIS A 334 22.218 112.658 35.399 1.00 0.00 H -ATOM 2959 HD1 HIS A 334 19.405 110.329 34.224 1.00 0.00 H -ATOM 2960 HE2 HIS A 334 18.366 106.659 35.166 1.00 0.00 H -ATOM 2961 N ALA A 335 23.786 110.367 37.529 1.00 73.42 N -ATOM 2962 CA ALA A 335 25.105 110.587 38.106 1.00 75.70 C -ATOM 2963 C ALA A 335 26.072 109.776 37.225 1.00 75.70 C -ATOM 2964 O ALA A 335 26.999 110.380 36.672 1.00 75.14 O -ATOM 2965 CB ALA A 335 25.161 110.059 39.552 1.00 76.96 C -ATOM 2966 OXT ALA A 335 25.843 108.566 37.054 1.00 75.71 O -ATOM 2967 H ALA A 335 23.663 109.431 37.281 1.00 0.00 H -TER 2968 ALA A 335 -ATOM 2969 N PHE B 6 54.323 65.769 7.776 1.00 65.68 N -ATOM 2970 CA PHE B 6 53.766 65.087 6.605 1.00 68.10 C -ATOM 2971 C PHE B 6 53.260 63.783 7.259 1.00 66.31 C -ATOM 2972 O PHE B 6 53.736 62.689 6.948 1.00 65.21 O -ATOM 2973 CB PHE B 6 54.876 64.792 5.545 1.00 72.28 C -ATOM 2974 CG PHE B 6 55.826 65.910 5.044 1.00 75.72 C -ATOM 2975 CD1 PHE B 6 55.419 66.813 4.061 1.00 76.10 C -ATOM 2976 CD2 PHE B 6 57.167 65.933 5.440 1.00 76.18 C -ATOM 2977 CE1 PHE B 6 56.326 67.665 3.439 1.00 74.12 C -ATOM 2978 CE2 PHE B 6 58.074 66.780 4.809 1.00 76.08 C -ATOM 2979 CZ PHE B 6 57.658 67.636 3.802 1.00 74.50 C -ATOM 2980 N ASP B 7 52.208 63.874 8.084 1.00 60.85 N -ATOM 2981 CA ASP B 7 52.000 62.911 9.168 1.00 57.03 C -ATOM 2982 C ASP B 7 50.883 61.847 9.085 1.00 52.85 C -ATOM 2983 O ASP B 7 49.775 61.896 9.618 1.00 47.29 O -ATOM 2984 CB ASP B 7 51.955 63.867 10.412 1.00 61.09 C -ATOM 2985 CG ASP B 7 52.955 65.048 10.277 1.00 66.03 C -ATOM 2986 OD1 ASP B 7 54.182 64.895 10.259 1.00 67.78 O -ATOM 2987 OD2 ASP B 7 52.564 66.142 9.865 1.00 68.60 O -ATOM 2988 H ASP B 7 51.548 64.595 8.005 1.00 0.00 H -ATOM 2989 N THR B 8 51.379 60.791 8.448 1.00 50.58 N -ATOM 2990 CA THR B 8 50.745 59.579 7.927 1.00 49.12 C -ATOM 2991 C THR B 8 49.510 58.811 8.378 1.00 48.77 C -ATOM 2992 O THR B 8 49.217 57.775 7.762 1.00 48.35 O -ATOM 2993 CB THR B 8 51.849 58.525 7.728 1.00 48.09 C -ATOM 2994 OG1 THR B 8 52.600 58.347 8.929 1.00 48.88 O -ATOM 2995 CG2 THR B 8 52.725 58.946 6.578 1.00 49.16 C -ATOM 2996 H THR B 8 52.358 60.799 8.356 1.00 0.00 H -ATOM 2997 HG1 THR B 8 53.100 57.511 8.812 1.00 0.00 H -ATOM 2998 N ASN B 9 48.735 59.183 9.380 1.00 49.50 N -ATOM 2999 CA ASN B 9 47.504 58.443 9.627 1.00 49.47 C -ATOM 3000 C ASN B 9 46.451 59.450 10.086 1.00 48.05 C -ATOM 3001 O ASN B 9 46.311 59.745 11.281 1.00 49.74 O -ATOM 3002 CB ASN B 9 47.762 57.345 10.686 1.00 53.20 C -ATOM 3003 CG ASN B 9 46.532 56.516 11.057 1.00 53.93 C -ATOM 3004 OD1 ASN B 9 45.882 55.903 10.201 1.00 54.99 O -ATOM 3005 ND2 ASN B 9 46.145 56.490 12.338 1.00 52.49 N -ATOM 3006 H ASN B 9 48.926 60.006 9.888 1.00 0.00 H -ATOM 3007 HD21 ASN B 9 45.398 55.923 12.598 1.00 0.00 H -ATOM 3008 HD22 ASN B 9 46.653 57.043 12.971 1.00 0.00 H -ATOM 3009 N ILE B 10 45.739 60.061 9.124 1.00 44.67 N -ATOM 3010 CA ILE B 10 44.696 61.012 9.481 1.00 38.08 C -ATOM 3011 C ILE B 10 43.308 60.342 9.473 1.00 38.39 C -ATOM 3012 O ILE B 10 42.886 59.612 8.555 1.00 37.76 O -ATOM 3013 CB ILE B 10 44.756 62.267 8.527 1.00 35.47 C -ATOM 3014 CG1 ILE B 10 44.894 61.995 7.026 1.00 33.68 C -ATOM 3015 CG2 ILE B 10 45.929 63.062 9.089 1.00 35.27 C -ATOM 3016 CD1 ILE B 10 46.295 62.111 6.390 1.00 29.39 C -ATOM 3017 H ILE B 10 45.864 59.807 8.187 1.00 0.00 H -ATOM 3018 N VAL B 11 42.614 60.516 10.607 1.00 33.60 N -ATOM 3019 CA VAL B 11 41.286 59.950 10.827 1.00 27.89 C -ATOM 3020 C VAL B 11 40.226 60.826 10.174 1.00 25.77 C -ATOM 3021 O VAL B 11 39.687 61.752 10.789 1.00 22.01 O -ATOM 3022 CB VAL B 11 40.980 59.838 12.344 1.00 32.36 C -ATOM 3023 CG1 VAL B 11 39.676 59.039 12.561 1.00 31.80 C -ATOM 3024 CG2 VAL B 11 42.169 59.176 13.052 1.00 33.57 C -ATOM 3025 H VAL B 11 43.017 61.068 11.308 1.00 0.00 H -ATOM 3026 N THR B 12 39.985 60.567 8.891 1.00 26.38 N -ATOM 3027 CA THR B 12 38.980 61.305 8.131 1.00 23.69 C -ATOM 3028 C THR B 12 37.612 60.890 8.646 1.00 21.94 C -ATOM 3029 O THR B 12 37.508 59.754 9.123 1.00 23.97 O -ATOM 3030 CB THR B 12 39.155 60.986 6.624 1.00 21.51 C -ATOM 3031 OG1 THR B 12 39.042 59.599 6.379 1.00 18.74 O -ATOM 3032 CG2 THR B 12 40.568 61.350 6.194 1.00 25.18 C -ATOM 3033 H THR B 12 40.521 59.878 8.455 1.00 0.00 H -ATOM 3034 HG1 THR B 12 39.895 59.185 6.558 1.00 0.00 H -ATOM 3035 N LEU B 13 36.584 61.750 8.608 1.00 21.85 N -ATOM 3036 CA LEU B 13 35.223 61.421 8.984 1.00 15.38 C -ATOM 3037 C LEU B 13 34.923 60.095 8.327 1.00 20.05 C -ATOM 3038 O LEU B 13 34.641 59.117 9.026 1.00 23.48 O -ATOM 3039 CB LEU B 13 34.250 62.483 8.478 1.00 15.09 C -ATOM 3040 CG LEU B 13 32.716 62.400 8.759 1.00 16.08 C -ATOM 3041 CD1 LEU B 13 32.195 63.744 9.231 1.00 12.20 C -ATOM 3042 CD2 LEU B 13 31.962 62.049 7.493 1.00 13.74 C -ATOM 3043 H LEU B 13 36.794 62.687 8.427 1.00 0.00 H -ATOM 3044 N THR B 14 35.161 60.002 7.023 1.00 19.33 N -ATOM 3045 CA THR B 14 34.928 58.802 6.230 1.00 22.31 C -ATOM 3046 C THR B 14 35.498 57.494 6.769 1.00 20.91 C -ATOM 3047 O THR B 14 34.835 56.464 6.688 1.00 21.14 O -ATOM 3048 CB THR B 14 35.480 59.072 4.834 1.00 22.72 C -ATOM 3049 OG1 THR B 14 35.286 60.475 4.550 1.00 28.46 O -ATOM 3050 CG2 THR B 14 34.778 58.248 3.778 1.00 21.30 C -ATOM 3051 H THR B 14 35.450 60.787 6.515 1.00 0.00 H -ATOM 3052 HG1 THR B 14 35.716 60.687 3.692 1.00 0.00 H -ATOM 3053 N ARG B 15 36.696 57.522 7.352 1.00 21.16 N -ATOM 3054 CA ARG B 15 37.318 56.364 7.934 1.00 20.62 C -ATOM 3055 C ARG B 15 36.431 56.121 9.131 1.00 20.20 C -ATOM 3056 O ARG B 15 35.671 55.178 9.140 1.00 22.21 O -ATOM 3057 CB ARG B 15 38.708 56.713 8.382 1.00 25.59 C -ATOM 3058 CG ARG B 15 39.669 55.589 8.740 1.00 33.12 C -ATOM 3059 CD ARG B 15 40.468 55.948 10.011 1.00 37.78 C -ATOM 3060 NE ARG B 15 41.906 55.660 9.985 1.00 42.43 N -ATOM 3061 CZ ARG B 15 42.426 54.416 10.092 1.00 45.87 C -ATOM 3062 NH1 ARG B 15 41.649 53.339 10.283 1.00 45.74 N -ATOM 3063 NH2 ARG B 15 43.762 54.271 10.049 1.00 45.23 N -ATOM 3064 H ARG B 15 37.157 58.383 7.449 1.00 0.00 H -ATOM 3065 HE ARG B 15 42.513 56.421 9.854 1.00 0.00 H -ATOM 3066 HH11 ARG B 15 40.639 53.376 10.416 1.00 0.00 H -ATOM 3067 HH12 ARG B 15 41.965 52.396 10.253 1.00 0.00 H -ATOM 3068 HH21 ARG B 15 44.403 55.044 9.916 1.00 0.00 H -ATOM 3069 HH22 ARG B 15 44.175 53.359 10.043 1.00 0.00 H -ATOM 3070 N PHE B 16 36.325 57.054 10.055 1.00 20.02 N -ATOM 3071 CA PHE B 16 35.631 56.834 11.319 1.00 19.68 C -ATOM 3072 C PHE B 16 34.231 56.225 11.225 1.00 25.49 C -ATOM 3073 O PHE B 16 33.862 55.289 11.959 1.00 24.40 O -ATOM 3074 CB PHE B 16 35.598 58.175 12.026 1.00 14.65 C -ATOM 3075 CG PHE B 16 34.874 58.165 13.341 1.00 9.73 C -ATOM 3076 CD1 PHE B 16 33.500 58.407 13.390 1.00 12.03 C -ATOM 3077 CD2 PHE B 16 35.607 57.952 14.485 1.00 9.95 C -ATOM 3078 CE1 PHE B 16 32.867 58.417 14.616 1.00 13.70 C -ATOM 3079 CE2 PHE B 16 34.961 58.005 15.709 1.00 12.02 C -ATOM 3080 CZ PHE B 16 33.600 58.228 15.777 1.00 10.69 C -ATOM 3081 H PHE B 16 36.643 57.960 9.840 1.00 0.00 H -ATOM 3082 N VAL B 17 33.442 56.803 10.328 1.00 26.59 N -ATOM 3083 CA VAL B 17 32.086 56.359 10.062 1.00 27.09 C -ATOM 3084 C VAL B 17 32.160 54.922 9.582 1.00 28.63 C -ATOM 3085 O VAL B 17 31.459 54.039 10.083 1.00 26.54 O -ATOM 3086 CB VAL B 17 31.508 57.317 9.013 1.00 27.63 C -ATOM 3087 CG1 VAL B 17 30.199 56.896 8.373 1.00 26.82 C -ATOM 3088 CG2 VAL B 17 31.269 58.587 9.801 1.00 30.84 C -ATOM 3089 H VAL B 17 33.815 57.536 9.796 1.00 0.00 H -ATOM 3090 N MET B 18 33.094 54.657 8.670 1.00 30.87 N -ATOM 3091 CA MET B 18 33.257 53.316 8.159 1.00 34.91 C -ATOM 3092 C MET B 18 33.677 52.346 9.213 1.00 33.90 C -ATOM 3093 O MET B 18 33.102 51.272 9.225 1.00 39.35 O -ATOM 3094 CB MET B 18 34.296 53.197 7.103 1.00 30.60 C -ATOM 3095 CG MET B 18 33.719 53.543 5.783 1.00 30.74 C -ATOM 3096 SD MET B 18 34.979 52.912 4.677 1.00 35.55 S -ATOM 3097 CE MET B 18 34.432 51.218 4.679 1.00 31.72 C -ATOM 3098 H MET B 18 33.698 55.362 8.355 1.00 0.00 H -ATOM 3099 N GLU B 19 34.580 52.648 10.125 1.00 36.01 N -ATOM 3100 CA GLU B 19 35.017 51.653 11.086 1.00 43.92 C -ATOM 3101 C GLU B 19 33.984 51.382 12.181 1.00 48.31 C -ATOM 3102 O GLU B 19 33.838 50.254 12.683 1.00 52.41 O -ATOM 3103 CB GLU B 19 36.360 52.118 11.652 1.00 47.19 C -ATOM 3104 CG GLU B 19 37.345 52.354 10.490 1.00 51.15 C -ATOM 3105 CD GLU B 19 38.825 52.199 10.771 1.00 53.64 C -ATOM 3106 OE1 GLU B 19 39.332 52.827 11.701 1.00 55.09 O -ATOM 3107 OE2 GLU B 19 39.518 51.512 10.020 1.00 55.54 O -ATOM 3108 H GLU B 19 35.031 53.517 10.069 1.00 0.00 H -ATOM 3109 N GLN B 20 33.177 52.379 12.550 1.00 48.98 N -ATOM 3110 CA GLN B 20 32.081 52.137 13.463 1.00 48.95 C -ATOM 3111 C GLN B 20 31.073 51.314 12.662 1.00 52.31 C -ATOM 3112 O GLN B 20 30.541 50.346 13.202 1.00 54.98 O -ATOM 3113 CB GLN B 20 31.410 53.441 13.899 1.00 52.29 C -ATOM 3114 CG GLN B 20 31.648 53.940 15.325 1.00 54.97 C -ATOM 3115 CD GLN B 20 33.039 54.470 15.673 1.00 54.44 C -ATOM 3116 OE1 GLN B 20 33.292 54.816 16.833 1.00 56.28 O -ATOM 3117 NE2 GLN B 20 33.997 54.645 14.771 1.00 53.87 N -ATOM 3118 H GLN B 20 33.307 53.267 12.154 1.00 0.00 H -ATOM 3119 HE21 GLN B 20 34.890 54.885 15.076 1.00 0.00 H -ATOM 3120 HE22 GLN B 20 33.789 54.513 13.821 1.00 0.00 H -ATOM 3121 N GLY B 21 30.855 51.619 11.381 1.00 53.39 N -ATOM 3122 CA GLY B 21 29.816 51.033 10.537 1.00 56.02 C -ATOM 3123 C GLY B 21 30.065 49.666 9.921 1.00 57.41 C -ATOM 3124 O GLY B 21 29.114 48.934 9.647 1.00 55.94 O -ATOM 3125 H GLY B 21 31.423 52.297 10.956 1.00 0.00 H -ATOM 3126 N ARG B 22 31.313 49.270 9.667 1.00 61.14 N -ATOM 3127 CA ARG B 22 31.641 47.933 9.164 1.00 63.47 C -ATOM 3128 C ARG B 22 31.139 46.953 10.228 1.00 64.42 C -ATOM 3129 O ARG B 22 30.557 45.898 9.962 1.00 64.93 O -ATOM 3130 CB ARG B 22 33.153 47.842 8.973 1.00 64.05 C -ATOM 3131 CG ARG B 22 33.750 46.501 8.574 1.00 68.50 C -ATOM 3132 CD ARG B 22 33.236 45.911 7.251 1.00 71.68 C -ATOM 3133 NE ARG B 22 34.123 44.824 6.847 1.00 73.88 N -ATOM 3134 CZ ARG B 22 34.636 44.693 5.604 1.00 75.28 C -ATOM 3135 NH1 ARG B 22 34.280 45.495 4.578 1.00 74.64 N -ATOM 3136 NH2 ARG B 22 35.503 43.698 5.393 1.00 76.88 N -ATOM 3137 H ARG B 22 32.037 49.900 9.845 1.00 0.00 H -ATOM 3138 HE ARG B 22 34.357 44.176 7.551 1.00 0.00 H -ATOM 3139 HH11 ARG B 22 33.611 46.227 4.697 1.00 0.00 H -ATOM 3140 HH12 ARG B 22 34.717 45.435 3.664 1.00 0.00 H -ATOM 3141 HH21 ARG B 22 35.806 43.086 6.123 1.00 0.00 H -ATOM 3142 HH22 ARG B 22 35.967 43.556 4.507 1.00 0.00 H -ATOM 3143 N LYS B 23 31.285 47.433 11.464 1.00 64.73 N -ATOM 3144 CA LYS B 23 30.807 46.826 12.687 1.00 63.14 C -ATOM 3145 C LYS B 23 29.295 47.163 12.828 1.00 63.87 C -ATOM 3146 O LYS B 23 28.873 47.775 13.828 1.00 64.37 O -ATOM 3147 CB LYS B 23 31.740 47.435 13.742 1.00 60.86 C -ATOM 3148 CG LYS B 23 31.729 47.054 15.205 1.00 58.82 C -ATOM 3149 CD LYS B 23 32.207 48.309 15.936 1.00 58.07 C -ATOM 3150 CE LYS B 23 31.041 49.112 16.528 1.00 57.18 C -ATOM 3151 NZ LYS B 23 30.035 49.509 15.563 1.00 55.99 N -ATOM 3152 H LYS B 23 31.759 48.287 11.549 1.00 0.00 H -ATOM 3153 HZ1 LYS B 23 29.655 48.681 15.054 1.00 0.00 H -ATOM 3154 HZ2 LYS B 23 29.235 50.008 15.984 1.00 0.00 H -ATOM 3155 HZ3 LYS B 23 30.463 50.098 14.833 1.00 0.00 H -ATOM 3156 N ALA B 24 28.520 46.796 11.783 1.00 65.50 N -ATOM 3157 CA ALA B 24 27.067 46.901 11.593 1.00 64.78 C -ATOM 3158 C ALA B 24 26.846 46.269 10.210 1.00 65.61 C -ATOM 3159 O ALA B 24 26.271 45.174 10.132 1.00 65.58 O -ATOM 3160 CB ALA B 24 26.560 48.350 11.540 1.00 64.84 C -ATOM 3161 H ALA B 24 28.982 46.348 11.044 1.00 0.00 H -ATOM 3162 N ARG B 25 27.369 46.887 9.134 1.00 67.62 N -ATOM 3163 CA ARG B 25 27.377 46.411 7.743 1.00 72.47 C -ATOM 3164 C ARG B 25 26.029 46.245 7.013 1.00 74.57 C -ATOM 3165 O ARG B 25 24.962 46.635 7.497 1.00 75.75 O -ATOM 3166 CB ARG B 25 28.244 45.100 7.774 1.00 74.97 C -ATOM 3167 CG ARG B 25 28.259 43.889 6.794 1.00 77.96 C -ATOM 3168 CD ARG B 25 27.018 42.949 6.798 1.00 77.94 C -ATOM 3169 NE ARG B 25 26.246 42.997 8.042 1.00 77.77 N -ATOM 3170 CZ ARG B 25 25.194 42.211 8.310 1.00 77.18 C -ATOM 3171 NH1 ARG B 25 24.776 41.285 7.430 1.00 76.74 N -ATOM 3172 NH2 ARG B 25 24.579 42.381 9.486 1.00 76.40 N -ATOM 3173 H ARG B 25 27.725 47.783 9.286 1.00 0.00 H -ATOM 3174 HE ARG B 25 26.518 43.652 8.733 1.00 0.00 H -ATOM 3175 HH11 ARG B 25 25.279 41.145 6.576 1.00 0.00 H -ATOM 3176 HH12 ARG B 25 24.006 40.673 7.621 1.00 0.00 H -ATOM 3177 HH21 ARG B 25 24.900 43.113 10.102 1.00 0.00 H -ATOM 3178 HH22 ARG B 25 23.796 41.834 9.776 1.00 0.00 H -ATOM 3179 N GLY B 26 26.060 45.715 5.780 1.00 75.52 N -ATOM 3180 CA GLY B 26 24.888 45.502 4.942 1.00 76.91 C -ATOM 3181 C GLY B 26 24.824 46.734 4.059 1.00 78.00 C -ATOM 3182 O GLY B 26 25.867 47.275 3.670 1.00 77.31 O -ATOM 3183 H GLY B 26 26.934 45.615 5.351 1.00 0.00 H -ATOM 3184 N THR B 27 23.635 47.231 3.737 1.00 80.72 N -ATOM 3185 CA THR B 27 23.527 48.486 2.988 1.00 79.04 C -ATOM 3186 C THR B 27 23.412 49.646 4.028 1.00 78.36 C -ATOM 3187 O THR B 27 22.402 50.369 4.114 1.00 77.07 O -ATOM 3188 CB THR B 27 22.272 48.376 2.006 1.00 79.95 C -ATOM 3189 OG1 THR B 27 22.164 47.003 1.592 1.00 80.54 O -ATOM 3190 CG2 THR B 27 22.401 49.252 0.753 1.00 77.17 C -ATOM 3191 H THR B 27 22.821 46.728 3.939 1.00 0.00 H -ATOM 3192 HG1 THR B 27 22.858 46.801 0.953 1.00 0.00 H -ATOM 3193 N GLY B 28 24.414 49.828 4.915 1.00 74.92 N -ATOM 3194 CA GLY B 28 24.477 50.935 5.876 1.00 68.93 C -ATOM 3195 C GLY B 28 25.086 52.119 5.119 1.00 65.07 C -ATOM 3196 O GLY B 28 26.231 52.524 5.380 1.00 64.18 O -ATOM 3197 H GLY B 28 25.179 49.215 4.874 1.00 0.00 H -ATOM 3198 N GLU B 29 24.296 52.676 4.172 1.00 59.60 N -ATOM 3199 CA GLU B 29 24.694 53.703 3.205 1.00 50.74 C -ATOM 3200 C GLU B 29 25.223 55.009 3.775 1.00 42.15 C -ATOM 3201 O GLU B 29 25.872 55.760 3.045 1.00 39.78 O -ATOM 3202 CB GLU B 29 23.494 53.990 2.278 1.00 54.15 C -ATOM 3203 CG GLU B 29 22.934 52.810 1.443 1.00 57.57 C -ATOM 3204 CD GLU B 29 21.415 52.802 1.231 1.00 59.64 C -ATOM 3205 OE1 GLU B 29 20.704 52.552 2.205 1.00 60.11 O -ATOM 3206 OE2 GLU B 29 20.911 53.014 0.128 1.00 57.46 O -ATOM 3207 H GLU B 29 23.371 52.364 4.110 1.00 0.00 H -ATOM 3208 N MET B 30 24.971 55.272 5.061 1.00 35.70 N -ATOM 3209 CA MET B 30 25.472 56.420 5.805 1.00 34.50 C -ATOM 3210 C MET B 30 26.808 56.926 5.317 1.00 36.82 C -ATOM 3211 O MET B 30 26.864 58.103 5.017 1.00 36.18 O -ATOM 3212 CB MET B 30 25.693 56.139 7.288 1.00 33.45 C -ATOM 3213 CG MET B 30 24.433 56.085 8.100 1.00 32.13 C -ATOM 3214 SD MET B 30 23.604 57.657 7.838 1.00 26.69 S -ATOM 3215 CE MET B 30 24.522 58.516 9.066 1.00 31.38 C -ATOM 3216 H MET B 30 24.392 54.630 5.515 1.00 0.00 H -ATOM 3217 N THR B 31 27.857 56.108 5.161 1.00 35.77 N -ATOM 3218 CA THR B 31 29.138 56.574 4.665 1.00 37.74 C -ATOM 3219 C THR B 31 28.994 57.219 3.271 1.00 39.28 C -ATOM 3220 O THR B 31 29.328 58.408 3.227 1.00 41.80 O -ATOM 3221 CB THR B 31 30.117 55.328 4.744 1.00 37.15 C -ATOM 3222 OG1 THR B 31 31.165 55.758 5.600 1.00 30.09 O -ATOM 3223 CG2 THR B 31 30.695 54.821 3.424 1.00 39.04 C -ATOM 3224 H THR B 31 27.764 55.161 5.403 1.00 0.00 H -ATOM 3225 HG1 THR B 31 31.703 56.448 5.191 1.00 0.00 H -ATOM 3226 N GLN B 32 28.494 56.686 2.134 1.00 39.24 N -ATOM 3227 CA GLN B 32 28.462 57.510 0.929 1.00 38.90 C -ATOM 3228 C GLN B 32 27.441 58.637 1.074 1.00 35.90 C -ATOM 3229 O GLN B 32 27.594 59.672 0.421 1.00 36.96 O -ATOM 3230 CB GLN B 32 28.167 56.694 -0.349 1.00 41.52 C -ATOM 3231 CG GLN B 32 27.384 55.389 -0.373 1.00 50.55 C -ATOM 3232 CD GLN B 32 26.021 55.420 -1.074 1.00 57.14 C -ATOM 3233 OE1 GLN B 32 25.639 56.315 -1.833 1.00 58.97 O -ATOM 3234 NE2 GLN B 32 25.209 54.402 -0.850 1.00 59.47 N -ATOM 3235 H GLN B 32 28.028 55.828 2.167 1.00 0.00 H -ATOM 3236 HE21 GLN B 32 24.291 54.451 -1.197 1.00 0.00 H -ATOM 3237 HE22 GLN B 32 25.513 53.655 -0.299 1.00 0.00 H -ATOM 3238 N LEU B 33 26.489 58.549 2.005 1.00 31.85 N -ATOM 3239 CA LEU B 33 25.644 59.701 2.274 1.00 29.87 C -ATOM 3240 C LEU B 33 26.479 60.827 2.882 1.00 30.04 C -ATOM 3241 O LEU B 33 26.556 61.897 2.287 1.00 31.98 O -ATOM 3242 CB LEU B 33 24.518 59.368 3.242 1.00 25.17 C -ATOM 3243 CG LEU B 33 23.620 60.516 3.690 1.00 22.18 C -ATOM 3244 CD1 LEU B 33 22.858 61.101 2.505 1.00 22.17 C -ATOM 3245 CD2 LEU B 33 22.616 59.986 4.679 1.00 20.41 C -ATOM 3246 H LEU B 33 26.346 57.715 2.501 1.00 0.00 H -ATOM 3247 N LEU B 34 27.178 60.623 4.007 1.00 28.82 N -ATOM 3248 CA LEU B 34 27.947 61.634 4.721 1.00 24.65 C -ATOM 3249 C LEU B 34 29.125 62.127 3.948 1.00 23.14 C -ATOM 3250 O LEU B 34 29.504 63.291 4.018 1.00 22.31 O -ATOM 3251 CB LEU B 34 28.503 61.136 6.003 1.00 18.78 C -ATOM 3252 CG LEU B 34 27.533 60.618 7.015 1.00 19.19 C -ATOM 3253 CD1 LEU B 34 28.347 60.198 8.214 1.00 20.43 C -ATOM 3254 CD2 LEU B 34 26.515 61.651 7.411 1.00 15.99 C -ATOM 3255 H LEU B 34 27.216 59.716 4.345 1.00 0.00 H -ATOM 3256 N ASN B 35 29.662 61.219 3.165 1.00 24.32 N -ATOM 3257 CA ASN B 35 30.774 61.513 2.291 1.00 24.68 C -ATOM 3258 C ASN B 35 30.323 62.543 1.285 1.00 25.93 C -ATOM 3259 O ASN B 35 31.033 63.523 1.105 1.00 30.54 O -ATOM 3260 CB ASN B 35 31.183 60.297 1.565 1.00 27.96 C -ATOM 3261 CG ASN B 35 32.484 60.608 0.913 1.00 29.57 C -ATOM 3262 OD1 ASN B 35 33.524 60.622 1.570 1.00 36.90 O -ATOM 3263 ND2 ASN B 35 32.432 60.860 -0.379 1.00 30.11 N -ATOM 3264 H ASN B 35 29.310 60.308 3.193 1.00 0.00 H -ATOM 3265 HD21 ASN B 35 33.303 61.021 -0.808 1.00 0.00 H -ATOM 3266 HD22 ASN B 35 31.579 60.857 -0.853 1.00 0.00 H -ATOM 3267 N SER B 36 29.164 62.372 0.633 1.00 24.04 N -ATOM 3268 CA SER B 36 28.580 63.405 -0.208 1.00 18.32 C -ATOM 3269 C SER B 36 28.195 64.656 0.577 1.00 17.55 C -ATOM 3270 O SER B 36 28.296 65.779 0.067 1.00 18.04 O -ATOM 3271 CB SER B 36 27.362 62.840 -0.921 1.00 16.64 C -ATOM 3272 OG SER B 36 27.899 62.012 -1.951 1.00 17.54 O -ATOM 3273 H SER B 36 28.660 61.530 0.705 1.00 0.00 H -ATOM 3274 HG SER B 36 28.248 62.573 -2.646 1.00 0.00 H -ATOM 3275 N LEU B 37 27.805 64.544 1.843 1.00 19.16 N -ATOM 3276 CA LEU B 37 27.514 65.723 2.630 1.00 17.62 C -ATOM 3277 C LEU B 37 28.790 66.553 2.815 1.00 14.38 C -ATOM 3278 O LEU B 37 28.782 67.796 2.747 1.00 11.49 O -ATOM 3279 CB LEU B 37 26.967 65.338 3.996 1.00 14.91 C -ATOM 3280 CG LEU B 37 26.395 66.578 4.639 1.00 18.11 C -ATOM 3281 CD1 LEU B 37 25.053 66.911 3.977 1.00 13.12 C -ATOM 3282 CD2 LEU B 37 26.274 66.357 6.125 1.00 19.63 C -ATOM 3283 H LEU B 37 27.640 63.655 2.216 1.00 0.00 H -ATOM 3284 N CYS B 38 29.909 65.874 2.994 1.00 9.78 N -ATOM 3285 CA CYS B 38 31.128 66.592 3.205 1.00 14.65 C -ATOM 3286 C CYS B 38 31.521 67.363 1.969 1.00 15.18 C -ATOM 3287 O CYS B 38 31.964 68.518 2.089 1.00 17.35 O -ATOM 3288 CB CYS B 38 32.197 65.616 3.625 1.00 16.71 C -ATOM 3289 SG CYS B 38 31.895 65.146 5.365 1.00 23.41 S -ATOM 3290 H CYS B 38 29.913 64.893 2.987 1.00 0.00 H -ATOM 3291 N THR B 39 31.341 66.845 0.759 1.00 10.67 N -ATOM 3292 CA THR B 39 31.658 67.654 -0.412 1.00 11.05 C -ATOM 3293 C THR B 39 30.867 68.966 -0.553 1.00 9.28 C -ATOM 3294 O THR B 39 31.503 69.972 -0.845 1.00 7.65 O -ATOM 3295 CB THR B 39 31.489 66.697 -1.577 1.00 8.82 C -ATOM 3296 OG1 THR B 39 32.634 65.869 -1.407 1.00 10.82 O -ATOM 3297 CG2 THR B 39 31.376 67.316 -2.962 1.00 10.86 C -ATOM 3298 H THR B 39 31.047 65.916 0.639 1.00 0.00 H -ATOM 3299 HG1 THR B 39 33.310 66.087 -2.079 1.00 0.00 H -ATOM 3300 N ALA B 40 29.559 69.077 -0.314 1.00 9.84 N -ATOM 3301 CA ALA B 40 28.862 70.360 -0.340 1.00 9.72 C -ATOM 3302 C ALA B 40 29.235 71.254 0.838 1.00 11.55 C -ATOM 3303 O ALA B 40 29.378 72.463 0.652 1.00 11.93 O -ATOM 3304 CB ALA B 40 27.374 70.211 -0.255 1.00 12.49 C -ATOM 3305 H ALA B 40 29.047 68.273 -0.082 1.00 0.00 H -ATOM 3306 N VAL B 41 29.419 70.718 2.046 1.00 6.86 N -ATOM 3307 CA VAL B 41 29.798 71.524 3.180 1.00 4.40 C -ATOM 3308 C VAL B 41 31.147 72.150 2.871 1.00 2.00 C -ATOM 3309 O VAL B 41 31.333 73.322 3.190 1.00 3.66 O -ATOM 3310 CB VAL B 41 29.818 70.602 4.402 1.00 6.26 C -ATOM 3311 CG1 VAL B 41 30.587 71.249 5.553 1.00 9.49 C -ATOM 3312 CG2 VAL B 41 28.404 70.367 4.877 1.00 6.48 C -ATOM 3313 H VAL B 41 29.264 69.756 2.172 1.00 0.00 H -ATOM 3314 N LYS B 42 32.076 71.428 2.240 1.00 2.00 N -ATOM 3315 CA LYS B 42 33.366 71.976 1.849 1.00 3.92 C -ATOM 3316 C LYS B 42 33.052 73.084 0.888 1.00 6.21 C -ATOM 3317 O LYS B 42 33.294 74.245 1.175 1.00 11.00 O -ATOM 3318 CB LYS B 42 34.300 71.015 1.077 1.00 6.51 C -ATOM 3319 CG LYS B 42 35.043 70.078 2.004 1.00 8.28 C -ATOM 3320 CD LYS B 42 36.043 69.202 1.303 1.00 5.43 C -ATOM 3321 CE LYS B 42 35.490 67.816 1.228 1.00 4.13 C -ATOM 3322 NZ LYS B 42 35.295 67.515 -0.153 1.00 5.50 N -ATOM 3323 H LYS B 42 31.870 70.487 2.063 1.00 0.00 H -ATOM 3324 HZ1 LYS B 42 34.693 68.175 -0.685 1.00 0.00 H -ATOM 3325 HZ2 LYS B 42 36.168 67.575 -0.711 1.00 0.00 H -ATOM 3326 HZ3 LYS B 42 34.953 66.559 -0.387 1.00 0.00 H -ATOM 3327 N ALA B 43 32.406 72.760 -0.204 1.00 5.53 N -ATOM 3328 CA ALA B 43 32.079 73.739 -1.200 1.00 5.50 C -ATOM 3329 C ALA B 43 31.449 75.056 -0.732 1.00 4.87 C -ATOM 3330 O ALA B 43 31.714 76.157 -1.245 1.00 4.27 O -ATOM 3331 CB ALA B 43 31.188 73.039 -2.143 1.00 8.42 C -ATOM 3332 H ALA B 43 32.143 71.823 -0.352 1.00 0.00 H -ATOM 3333 N ILE B 44 30.632 74.919 0.310 1.00 6.90 N -ATOM 3334 CA ILE B 44 29.996 76.080 0.871 1.00 9.39 C -ATOM 3335 C ILE B 44 31.000 76.942 1.614 1.00 13.73 C -ATOM 3336 O ILE B 44 31.051 78.172 1.436 1.00 13.39 O -ATOM 3337 CB ILE B 44 28.889 75.662 1.825 1.00 6.38 C -ATOM 3338 CG1 ILE B 44 27.860 74.894 1.024 1.00 5.36 C -ATOM 3339 CG2 ILE B 44 28.283 76.916 2.503 1.00 4.53 C -ATOM 3340 CD1 ILE B 44 26.674 74.382 1.850 1.00 10.05 C -ATOM 3341 H ILE B 44 30.497 74.035 0.700 1.00 0.00 H -ATOM 3342 N SER B 45 31.801 76.287 2.437 1.00 12.76 N -ATOM 3343 CA SER B 45 32.789 76.952 3.252 1.00 15.35 C -ATOM 3344 C SER B 45 33.670 77.868 2.421 1.00 14.27 C -ATOM 3345 O SER B 45 33.825 79.040 2.778 1.00 17.95 O -ATOM 3346 CB SER B 45 33.614 75.873 3.958 1.00 16.93 C -ATOM 3347 OG SER B 45 34.597 76.342 4.884 1.00 23.14 O -ATOM 3348 H SER B 45 31.756 75.303 2.461 1.00 0.00 H -ATOM 3349 HG SER B 45 34.143 76.930 5.504 1.00 0.00 H -ATOM 3350 N THR B 46 34.203 77.427 1.284 1.00 13.60 N -ATOM 3351 CA THR B 46 35.087 78.294 0.559 1.00 9.44 C -ATOM 3352 C THR B 46 34.227 79.338 -0.078 1.00 11.46 C -ATOM 3353 O THR B 46 34.662 80.481 -0.020 1.00 15.13 O -ATOM 3354 CB THR B 46 35.926 77.550 -0.507 1.00 7.63 C -ATOM 3355 OG1 THR B 46 35.884 76.121 -0.347 1.00 4.64 O -ATOM 3356 CG2 THR B 46 37.374 78.047 -0.328 1.00 5.23 C -ATOM 3357 H THR B 46 34.034 76.524 0.930 1.00 0.00 H -ATOM 3358 HG1 THR B 46 36.620 75.810 0.190 1.00 0.00 H -ATOM 3359 N ALA B 47 33.009 79.043 -0.539 1.00 9.71 N -ATOM 3360 CA ALA B 47 32.149 80.105 -1.031 1.00 8.66 C -ATOM 3361 C ALA B 47 32.012 81.196 0.008 1.00 8.77 C -ATOM 3362 O ALA B 47 32.309 82.343 -0.286 1.00 9.99 O -ATOM 3363 CB ALA B 47 30.749 79.629 -1.315 1.00 2.00 C -ATOM 3364 H ALA B 47 32.677 78.122 -0.540 1.00 0.00 H -ATOM 3365 N VAL B 48 31.723 80.857 1.263 1.00 10.72 N -ATOM 3366 CA VAL B 48 31.381 81.846 2.287 1.00 11.13 C -ATOM 3367 C VAL B 48 32.630 82.597 2.716 1.00 16.52 C -ATOM 3368 O VAL B 48 32.587 83.800 2.995 1.00 18.39 O -ATOM 3369 CB VAL B 48 30.677 81.093 3.475 1.00 6.67 C -ATOM 3370 CG1 VAL B 48 30.488 81.969 4.684 1.00 2.00 C -ATOM 3371 CG2 VAL B 48 29.299 80.624 3.016 1.00 2.00 C -ATOM 3372 H VAL B 48 31.763 79.913 1.515 1.00 0.00 H -ATOM 3373 N ARG B 49 33.775 81.934 2.684 1.00 18.43 N -ATOM 3374 CA ARG B 49 35.020 82.576 3.051 1.00 21.73 C -ATOM 3375 C ARG B 49 35.440 83.571 1.963 1.00 23.11 C -ATOM 3376 O ARG B 49 36.427 84.282 2.144 1.00 28.00 O -ATOM 3377 CB ARG B 49 36.043 81.476 3.259 1.00 23.02 C -ATOM 3378 CG ARG B 49 37.255 81.751 4.129 1.00 27.90 C -ATOM 3379 CD ARG B 49 38.096 80.479 3.985 1.00 34.71 C -ATOM 3380 NE ARG B 49 39.526 80.672 4.203 1.00 42.63 N -ATOM 3381 CZ ARG B 49 40.387 79.628 4.280 1.00 47.31 C -ATOM 3382 NH1 ARG B 49 39.916 78.374 4.189 1.00 50.66 N -ATOM 3383 NH2 ARG B 49 41.705 79.825 4.481 1.00 48.24 N -ATOM 3384 H ARG B 49 33.789 80.999 2.393 1.00 0.00 H -ATOM 3385 HE ARG B 49 39.830 81.612 4.206 1.00 0.00 H -ATOM 3386 HH11 ARG B 49 38.936 78.215 4.029 1.00 0.00 H -ATOM 3387 HH12 ARG B 49 40.504 77.561 4.228 1.00 0.00 H -ATOM 3388 HH21 ARG B 49 42.081 80.754 4.568 1.00 0.00 H -ATOM 3389 HH22 ARG B 49 42.372 79.076 4.525 1.00 0.00 H -ATOM 3390 N LYS B 50 34.771 83.649 0.809 1.00 23.71 N -ATOM 3391 CA LYS B 50 35.061 84.608 -0.254 1.00 21.30 C -ATOM 3392 C LYS B 50 33.792 85.405 -0.566 1.00 22.92 C -ATOM 3393 O LYS B 50 33.871 86.276 -1.410 1.00 25.03 O -ATOM 3394 CB LYS B 50 35.500 83.913 -1.540 1.00 16.45 C -ATOM 3395 CG LYS B 50 36.828 83.220 -1.476 1.00 19.01 C -ATOM 3396 CD LYS B 50 37.927 83.986 -2.246 1.00 26.23 C -ATOM 3397 CE LYS B 50 38.002 83.691 -3.767 1.00 28.08 C -ATOM 3398 NZ LYS B 50 39.105 84.327 -4.459 1.00 26.23 N -ATOM 3399 H LYS B 50 34.063 82.990 0.645 1.00 0.00 H -ATOM 3400 HZ1 LYS B 50 39.175 85.363 -4.295 1.00 0.00 H -ATOM 3401 HZ2 LYS B 50 40.038 84.027 -4.105 1.00 0.00 H -ATOM 3402 HZ3 LYS B 50 39.115 84.201 -5.482 1.00 0.00 H -ATOM 3403 N ALA B 51 32.590 85.252 -0.004 1.00 24.71 N -ATOM 3404 CA ALA B 51 31.478 86.107 -0.398 1.00 29.23 C -ATOM 3405 C ALA B 51 31.647 87.430 0.313 1.00 30.88 C -ATOM 3406 O ALA B 51 31.348 87.680 1.490 1.00 32.42 O -ATOM 3407 CB ALA B 51 30.121 85.555 0.006 1.00 31.09 C -ATOM 3408 H ALA B 51 32.474 84.611 0.728 1.00 0.00 H -ATOM 3409 N GLY B 52 32.204 88.250 -0.541 1.00 29.26 N -ATOM 3410 CA GLY B 52 32.618 89.555 -0.152 1.00 26.89 C -ATOM 3411 C GLY B 52 33.598 89.931 -1.214 1.00 28.14 C -ATOM 3412 O GLY B 52 33.635 91.099 -1.551 1.00 30.69 O -ATOM 3413 H GLY B 52 32.421 87.934 -1.454 1.00 0.00 H -ATOM 3414 N ILE B 53 34.415 88.994 -1.694 1.00 30.29 N -ATOM 3415 CA ILE B 53 35.339 89.263 -2.780 1.00 30.15 C -ATOM 3416 C ILE B 53 34.586 88.889 -4.040 1.00 32.57 C -ATOM 3417 O ILE B 53 33.841 87.893 -4.045 1.00 35.09 O -ATOM 3418 CB ILE B 53 36.632 88.417 -2.666 1.00 28.07 C -ATOM 3419 CG1 ILE B 53 37.280 88.685 -1.342 1.00 26.51 C -ATOM 3420 CG2 ILE B 53 37.687 88.850 -3.685 1.00 27.78 C -ATOM 3421 CD1 ILE B 53 38.237 87.552 -1.020 1.00 27.78 C -ATOM 3422 H ILE B 53 34.328 88.064 -1.437 1.00 0.00 H -ATOM 3423 N ASP B 68 18.220 93.658 -5.818 1.00 76.61 N -ATOM 3424 CA ASP B 68 17.485 92.620 -6.498 1.00 78.86 C -ATOM 3425 C ASP B 68 17.644 91.429 -5.565 1.00 79.91 C -ATOM 3426 O ASP B 68 16.635 91.010 -5.005 1.00 80.51 O -ATOM 3427 CB ASP B 68 18.109 92.376 -7.889 1.00 77.01 C -ATOM 3428 CG ASP B 68 19.585 92.004 -7.855 1.00 76.43 C -ATOM 3429 OD1 ASP B 68 20.334 92.648 -7.118 1.00 75.81 O -ATOM 3430 OD2 ASP B 68 19.966 91.023 -8.458 1.00 76.20 O -ATOM 3431 N GLN B 69 18.853 90.933 -5.262 1.00 82.53 N -ATOM 3432 CA GLN B 69 19.106 89.834 -4.334 1.00 84.37 C -ATOM 3433 C GLN B 69 18.583 90.179 -2.941 1.00 84.09 C -ATOM 3434 O GLN B 69 19.111 91.088 -2.292 1.00 86.54 O -ATOM 3435 CB GLN B 69 20.634 89.574 -4.288 1.00 83.93 C -ATOM 3436 CG GLN B 69 21.272 88.375 -3.548 1.00 83.78 C -ATOM 3437 CD GLN B 69 21.407 88.274 -2.013 1.00 80.92 C -ATOM 3438 OE1 GLN B 69 21.724 87.190 -1.524 1.00 80.53 O -ATOM 3439 NE2 GLN B 69 21.180 89.236 -1.131 1.00 82.79 N -ATOM 3440 H GLN B 69 19.649 91.257 -5.740 1.00 0.00 H -ATOM 3441 HE21 GLN B 69 21.330 89.019 -0.188 1.00 0.00 H -ATOM 3442 HE22 GLN B 69 20.868 90.116 -1.437 1.00 0.00 H -ATOM 3443 N VAL B 70 17.480 89.572 -2.518 1.00 82.84 N -ATOM 3444 CA VAL B 70 17.117 89.708 -1.122 1.00 82.63 C -ATOM 3445 C VAL B 70 17.623 88.403 -0.467 1.00 81.44 C -ATOM 3446 O VAL B 70 17.903 88.357 0.733 1.00 81.89 O -ATOM 3447 CB VAL B 70 15.574 89.920 -1.021 1.00 83.67 C -ATOM 3448 CG1 VAL B 70 15.187 90.388 0.386 1.00 84.38 C -ATOM 3449 CG2 VAL B 70 15.138 91.027 -1.976 1.00 82.84 C -ATOM 3450 H VAL B 70 16.862 89.149 -3.148 1.00 0.00 H -ATOM 3451 N LYS B 71 17.831 87.338 -1.262 1.00 77.70 N -ATOM 3452 CA LYS B 71 18.386 86.053 -0.834 1.00 75.15 C -ATOM 3453 C LYS B 71 19.216 85.503 -2.011 1.00 74.60 C -ATOM 3454 O LYS B 71 18.830 85.800 -3.168 1.00 77.96 O -ATOM 3455 CB LYS B 71 17.205 85.101 -0.467 1.00 75.87 C -ATOM 3456 CG LYS B 71 17.175 83.659 -1.051 1.00 76.52 C -ATOM 3457 CD LYS B 71 15.975 82.779 -0.671 1.00 76.16 C -ATOM 3458 CE LYS B 71 15.973 82.310 0.787 1.00 75.95 C -ATOM 3459 NZ LYS B 71 17.034 81.370 1.085 1.00 75.87 N -ATOM 3460 H LYS B 71 17.620 87.425 -2.208 1.00 0.00 H -ATOM 3461 HZ1 LYS B 71 17.963 81.784 0.878 1.00 0.00 H -ATOM 3462 HZ2 LYS B 71 17.079 81.101 2.094 1.00 0.00 H -ATOM 3463 HZ3 LYS B 71 16.945 80.435 0.636 1.00 0.00 H -ATOM 3464 N LYS B 72 20.348 84.789 -1.862 1.00 68.80 N -ATOM 3465 CA LYS B 72 20.996 84.118 -2.988 1.00 62.96 C -ATOM 3466 C LYS B 72 22.010 83.071 -2.614 1.00 59.85 C -ATOM 3467 O LYS B 72 21.735 81.934 -2.984 1.00 62.36 O -ATOM 3468 CB LYS B 72 21.745 85.047 -3.956 1.00 64.05 C -ATOM 3469 CG LYS B 72 22.107 84.431 -5.322 1.00 66.49 C -ATOM 3470 CD LYS B 72 20.917 83.922 -6.160 1.00 68.20 C -ATOM 3471 CE LYS B 72 19.939 85.027 -6.625 1.00 70.46 C -ATOM 3472 NZ LYS B 72 18.749 85.141 -5.793 1.00 69.61 N -ATOM 3473 H LYS B 72 20.715 84.695 -0.955 1.00 0.00 H -ATOM 3474 HZ1 LYS B 72 19.019 85.312 -4.798 1.00 0.00 H -ATOM 3475 HZ2 LYS B 72 18.157 85.927 -6.122 1.00 0.00 H -ATOM 3476 HZ3 LYS B 72 18.206 84.258 -5.829 1.00 0.00 H -ATOM 3477 N LEU B 73 23.140 83.317 -1.935 1.00 55.43 N -ATOM 3478 CA LEU B 73 24.138 82.268 -1.679 1.00 50.97 C -ATOM 3479 C LEU B 73 23.532 81.015 -1.061 1.00 48.02 C -ATOM 3480 O LEU B 73 23.925 79.876 -1.336 1.00 46.86 O -ATOM 3481 CB LEU B 73 25.252 82.760 -0.731 1.00 50.34 C -ATOM 3482 CG LEU B 73 26.313 81.742 -0.262 1.00 48.07 C -ATOM 3483 CD1 LEU B 73 27.181 81.244 -1.415 1.00 46.07 C -ATOM 3484 CD2 LEU B 73 27.159 82.403 0.772 1.00 45.14 C -ATOM 3485 H LEU B 73 23.296 84.226 -1.604 1.00 0.00 H -ATOM 3486 N ASP B 74 22.526 81.250 -0.238 1.00 45.53 N -ATOM 3487 CA ASP B 74 21.800 80.163 0.375 1.00 47.17 C -ATOM 3488 C ASP B 74 20.912 79.419 -0.626 1.00 45.52 C -ATOM 3489 O ASP B 74 20.868 78.189 -0.489 1.00 48.31 O -ATOM 3490 CB ASP B 74 20.977 80.716 1.538 1.00 47.24 C -ATOM 3491 CG ASP B 74 19.988 81.803 1.201 1.00 45.23 C -ATOM 3492 OD1 ASP B 74 19.834 82.234 0.057 1.00 43.87 O -ATOM 3493 OD2 ASP B 74 19.271 82.197 2.097 1.00 46.58 O -ATOM 3494 H ASP B 74 22.197 82.162 -0.095 1.00 0.00 H -ATOM 3495 N VAL B 75 20.242 79.994 -1.654 1.00 39.10 N -ATOM 3496 CA VAL B 75 19.514 79.130 -2.575 1.00 35.08 C -ATOM 3497 C VAL B 75 20.527 78.346 -3.404 1.00 30.39 C -ATOM 3498 O VAL B 75 20.279 77.168 -3.641 1.00 32.15 O -ATOM 3499 CB VAL B 75 18.521 79.926 -3.499 1.00 37.62 C -ATOM 3500 CG1 VAL B 75 19.198 80.643 -4.661 1.00 38.67 C -ATOM 3501 CG2 VAL B 75 17.479 78.896 -3.988 1.00 38.46 C -ATOM 3502 H VAL B 75 20.241 80.972 -1.734 1.00 0.00 H -ATOM 3503 N LEU B 76 21.694 78.869 -3.752 1.00 20.50 N -ATOM 3504 CA LEU B 76 22.683 78.027 -4.396 1.00 21.78 C -ATOM 3505 C LEU B 76 23.203 76.961 -3.437 1.00 20.78 C -ATOM 3506 O LEU B 76 23.401 75.836 -3.891 1.00 19.06 O -ATOM 3507 CB LEU B 76 23.851 78.850 -4.889 1.00 23.59 C -ATOM 3508 CG LEU B 76 23.796 79.422 -6.298 1.00 23.59 C -ATOM 3509 CD1 LEU B 76 22.560 80.271 -6.484 1.00 28.78 C -ATOM 3510 CD2 LEU B 76 24.999 80.303 -6.524 1.00 25.39 C -ATOM 3511 H LEU B 76 21.887 79.815 -3.564 1.00 0.00 H -ATOM 3512 N SER B 77 23.423 77.184 -2.130 1.00 15.93 N -ATOM 3513 CA SER B 77 23.742 76.081 -1.214 1.00 15.85 C -ATOM 3514 C SER B 77 22.682 74.986 -1.205 1.00 15.57 C -ATOM 3515 O SER B 77 22.999 73.799 -1.107 1.00 12.13 O -ATOM 3516 CB SER B 77 23.823 76.460 0.233 1.00 13.50 C -ATOM 3517 OG SER B 77 24.867 77.353 0.433 1.00 17.40 O -ATOM 3518 H SER B 77 23.350 78.092 -1.776 1.00 0.00 H -ATOM 3519 HG SER B 77 24.695 78.172 -0.050 1.00 0.00 H -ATOM 3520 N ASN B 78 21.418 75.423 -1.298 1.00 15.69 N -ATOM 3521 CA ASN B 78 20.236 74.565 -1.306 1.00 18.52 C -ATOM 3522 C ASN B 78 20.367 73.601 -2.467 1.00 20.05 C -ATOM 3523 O ASN B 78 20.458 72.381 -2.249 1.00 18.25 O -ATOM 3524 CB ASN B 78 18.967 75.411 -1.460 1.00 19.26 C -ATOM 3525 CG ASN B 78 17.667 74.620 -1.347 1.00 19.81 C -ATOM 3526 OD1 ASN B 78 17.531 73.581 -0.670 1.00 17.34 O -ATOM 3527 ND2 ASN B 78 16.684 75.151 -2.055 1.00 20.72 N -ATOM 3528 H ASN B 78 21.262 76.392 -1.355 1.00 0.00 H -ATOM 3529 HD21 ASN B 78 15.824 74.665 -2.110 1.00 0.00 H -ATOM 3530 HD22 ASN B 78 16.845 75.978 -2.548 1.00 0.00 H -ATOM 3531 N ASP B 79 20.537 74.193 -3.656 1.00 18.47 N -ATOM 3532 CA ASP B 79 20.777 73.459 -4.870 1.00 19.92 C -ATOM 3533 C ASP B 79 21.910 72.493 -4.771 1.00 23.05 C -ATOM 3534 O ASP B 79 21.811 71.332 -5.197 1.00 30.52 O -ATOM 3535 CB ASP B 79 21.085 74.385 -5.984 1.00 25.29 C -ATOM 3536 CG ASP B 79 19.833 74.830 -6.713 1.00 31.47 C -ATOM 3537 OD1 ASP B 79 18.769 75.001 -6.085 1.00 29.07 O -ATOM 3538 OD2 ASP B 79 19.969 74.997 -7.930 1.00 32.92 O -ATOM 3539 H ASP B 79 20.400 75.161 -3.758 1.00 0.00 H -ATOM 3540 N LEU B 80 22.986 72.944 -4.152 1.00 18.64 N -ATOM 3541 CA LEU B 80 24.148 72.115 -4.000 1.00 13.21 C -ATOM 3542 C LEU B 80 23.814 70.884 -3.172 1.00 14.42 C -ATOM 3543 O LEU B 80 23.921 69.753 -3.659 1.00 14.42 O -ATOM 3544 CB LEU B 80 25.170 72.954 -3.339 1.00 13.41 C -ATOM 3545 CG LEU B 80 26.584 72.494 -3.257 1.00 14.76 C -ATOM 3546 CD1 LEU B 80 27.249 72.671 -4.593 1.00 14.65 C -ATOM 3547 CD2 LEU B 80 27.333 73.367 -2.273 1.00 17.01 C -ATOM 3548 H LEU B 80 22.984 73.879 -3.856 1.00 0.00 H -ATOM 3549 N VAL B 81 23.318 71.091 -1.951 1.00 10.34 N -ATOM 3550 CA VAL B 81 23.076 70.012 -0.994 1.00 8.97 C -ATOM 3551 C VAL B 81 22.168 68.943 -1.610 1.00 14.70 C -ATOM 3552 O VAL B 81 22.493 67.751 -1.641 1.00 15.02 O -ATOM 3553 CB VAL B 81 22.463 70.643 0.276 1.00 8.29 C -ATOM 3554 CG1 VAL B 81 22.105 69.589 1.268 1.00 3.91 C -ATOM 3555 CG2 VAL B 81 23.487 71.540 0.980 1.00 4.57 C -ATOM 3556 H VAL B 81 23.043 72.000 -1.723 1.00 0.00 H -ATOM 3557 N ILE B 82 21.074 69.383 -2.230 1.00 18.21 N -ATOM 3558 CA ILE B 82 20.128 68.486 -2.864 1.00 18.99 C -ATOM 3559 C ILE B 82 20.832 67.591 -3.831 1.00 22.52 C -ATOM 3560 O ILE B 82 20.653 66.378 -3.715 1.00 27.78 O -ATOM 3561 CB ILE B 82 19.038 69.272 -3.609 1.00 19.40 C -ATOM 3562 CG1 ILE B 82 18.174 69.927 -2.565 1.00 19.43 C -ATOM 3563 CG2 ILE B 82 18.178 68.378 -4.500 1.00 19.85 C -ATOM 3564 CD1 ILE B 82 17.172 70.980 -3.128 1.00 23.09 C -ATOM 3565 H ILE B 82 20.912 70.356 -2.254 1.00 0.00 H -ATOM 3566 N ASN B 83 21.663 68.177 -4.696 1.00 24.03 N -ATOM 3567 CA ASN B 83 22.352 67.406 -5.725 1.00 27.58 C -ATOM 3568 C ASN B 83 23.296 66.388 -5.165 1.00 27.30 C -ATOM 3569 O ASN B 83 23.336 65.243 -5.621 1.00 26.09 O -ATOM 3570 CB ASN B 83 23.196 68.251 -6.670 1.00 29.83 C -ATOM 3571 CG ASN B 83 22.416 68.566 -7.931 1.00 38.04 C -ATOM 3572 OD1 ASN B 83 21.985 67.651 -8.653 1.00 40.77 O -ATOM 3573 ND2 ASN B 83 22.166 69.850 -8.225 1.00 35.74 N -ATOM 3574 H ASN B 83 21.857 69.139 -4.614 1.00 0.00 H -ATOM 3575 HD21 ASN B 83 21.689 70.036 -9.055 1.00 0.00 H -ATOM 3576 HD22 ASN B 83 22.479 70.542 -7.599 1.00 0.00 H -ATOM 3577 N VAL B 84 24.037 66.751 -4.133 1.00 27.39 N -ATOM 3578 CA VAL B 84 24.983 65.791 -3.642 1.00 26.63 C -ATOM 3579 C VAL B 84 24.180 64.740 -2.950 1.00 26.89 C -ATOM 3580 O VAL B 84 24.375 63.601 -3.374 1.00 29.58 O -ATOM 3581 CB VAL B 84 26.033 66.406 -2.689 1.00 27.78 C -ATOM 3582 CG1 VAL B 84 26.940 67.252 -3.585 1.00 28.43 C -ATOM 3583 CG2 VAL B 84 25.443 67.239 -1.567 1.00 28.00 C -ATOM 3584 H VAL B 84 23.932 67.640 -3.729 1.00 0.00 H -ATOM 3585 N LEU B 85 23.234 65.080 -2.059 1.00 25.28 N -ATOM 3586 CA LEU B 85 22.402 64.105 -1.347 1.00 23.31 C -ATOM 3587 C LEU B 85 21.900 63.007 -2.270 1.00 19.07 C -ATOM 3588 O LEU B 85 22.332 61.872 -2.136 1.00 13.71 O -ATOM 3589 CB LEU B 85 21.218 64.814 -0.704 1.00 25.35 C -ATOM 3590 CG LEU B 85 21.603 65.824 0.372 1.00 28.06 C -ATOM 3591 CD1 LEU B 85 20.398 66.256 1.182 1.00 27.84 C -ATOM 3592 CD2 LEU B 85 22.594 65.182 1.320 1.00 30.91 C -ATOM 3593 H LEU B 85 23.082 66.023 -1.887 1.00 0.00 H -ATOM 3594 N LYS B 86 21.129 63.383 -3.284 1.00 19.67 N -ATOM 3595 CA LYS B 86 20.691 62.516 -4.367 1.00 22.32 C -ATOM 3596 C LYS B 86 21.739 61.622 -5.074 1.00 26.02 C -ATOM 3597 O LYS B 86 21.429 60.464 -5.395 1.00 29.45 O -ATOM 3598 CB LYS B 86 20.029 63.365 -5.440 1.00 22.06 C -ATOM 3599 CG LYS B 86 18.646 63.930 -5.176 1.00 24.07 C -ATOM 3600 CD LYS B 86 18.290 64.842 -6.355 1.00 19.60 C -ATOM 3601 CE LYS B 86 16.797 65.112 -6.413 1.00 19.70 C -ATOM 3602 NZ LYS B 86 16.047 64.167 -7.226 1.00 18.47 N -ATOM 3603 H LYS B 86 20.903 64.336 -3.316 1.00 0.00 H -ATOM 3604 HZ1 LYS B 86 16.196 63.185 -6.928 1.00 0.00 H -ATOM 3605 HZ2 LYS B 86 15.025 64.368 -7.211 1.00 0.00 H -ATOM 3606 HZ3 LYS B 86 16.318 64.198 -8.238 1.00 0.00 H -ATOM 3607 N SER B 87 22.970 62.073 -5.363 1.00 26.26 N -ATOM 3608 CA SER B 87 23.929 61.254 -6.102 1.00 25.98 C -ATOM 3609 C SER B 87 24.662 60.189 -5.278 1.00 24.63 C -ATOM 3610 O SER B 87 25.390 59.336 -5.799 1.00 23.64 O -ATOM 3611 CB SER B 87 24.899 62.205 -6.772 1.00 26.58 C -ATOM 3612 OG SER B 87 24.130 63.141 -7.544 1.00 30.56 O -ATOM 3613 H SER B 87 23.258 62.936 -4.991 1.00 0.00 H -ATOM 3614 HG SER B 87 23.671 63.715 -6.910 1.00 0.00 H -ATOM 3615 N SER B 88 24.505 60.249 -3.950 1.00 24.54 N -ATOM 3616 CA SER B 88 24.981 59.187 -3.093 1.00 23.86 C -ATOM 3617 C SER B 88 23.728 58.335 -3.283 1.00 27.28 C -ATOM 3618 O SER B 88 22.615 58.759 -2.940 1.00 30.49 O -ATOM 3619 CB SER B 88 25.152 59.715 -1.648 1.00 20.60 C -ATOM 3620 OG SER B 88 23.948 60.070 -0.976 1.00 18.64 O -ATOM 3621 H SER B 88 24.016 60.991 -3.539 1.00 0.00 H -ATOM 3622 HG SER B 88 23.379 60.483 -1.646 1.00 0.00 H -ATOM 3623 N PHE B 89 23.791 57.173 -3.924 1.00 24.03 N -ATOM 3624 CA PHE B 89 22.605 56.375 -4.167 1.00 16.91 C -ATOM 3625 C PHE B 89 22.295 55.711 -2.837 1.00 18.40 C -ATOM 3626 O PHE B 89 22.464 54.506 -2.620 1.00 17.32 O -ATOM 3627 CB PHE B 89 22.990 55.435 -5.255 1.00 15.32 C -ATOM 3628 CG PHE B 89 23.326 56.115 -6.566 1.00 13.82 C -ATOM 3629 CD1 PHE B 89 24.602 56.492 -6.834 1.00 10.76 C -ATOM 3630 CD2 PHE B 89 22.360 56.224 -7.535 1.00 15.69 C -ATOM 3631 CE1 PHE B 89 24.910 56.885 -8.102 1.00 13.80 C -ATOM 3632 CE2 PHE B 89 22.679 56.620 -8.809 1.00 16.37 C -ATOM 3633 CZ PHE B 89 23.969 56.928 -9.102 1.00 13.78 C -ATOM 3634 H PHE B 89 24.675 56.861 -4.199 1.00 0.00 H -ATOM 3635 N ALA B 90 21.756 56.612 -2.027 1.00 20.31 N -ATOM 3636 CA ALA B 90 21.586 56.510 -0.596 1.00 19.16 C -ATOM 3637 C ALA B 90 20.343 57.224 -0.099 1.00 18.47 C -ATOM 3638 O ALA B 90 19.918 57.058 1.052 1.00 16.32 O -ATOM 3639 CB ALA B 90 22.765 57.151 0.079 1.00 21.66 C -ATOM 3640 H ALA B 90 21.435 57.435 -2.448 1.00 0.00 H -ATOM 3641 N THR B 91 19.687 58.008 -0.956 1.00 22.14 N -ATOM 3642 CA THR B 91 18.554 58.802 -0.518 1.00 22.35 C -ATOM 3643 C THR B 91 17.211 58.566 -1.251 1.00 23.91 C -ATOM 3644 O THR B 91 17.176 57.930 -2.323 1.00 19.80 O -ATOM 3645 CB THR B 91 19.107 60.239 -0.609 1.00 18.21 C -ATOM 3646 OG1 THR B 91 18.314 60.981 0.289 1.00 22.04 O -ATOM 3647 CG2 THR B 91 19.048 60.863 -1.978 1.00 11.82 C -ATOM 3648 H THR B 91 19.914 58.034 -1.905 1.00 0.00 H -ATOM 3649 HG1 THR B 91 18.423 60.627 1.179 1.00 0.00 H -ATOM 3650 N CYS B 92 16.118 59.014 -0.596 1.00 21.81 N -ATOM 3651 CA CYS B 92 14.771 58.997 -1.141 1.00 24.56 C -ATOM 3652 C CYS B 92 13.912 60.217 -0.809 1.00 25.57 C -ATOM 3653 O CYS B 92 13.201 60.695 -1.707 1.00 23.61 O -ATOM 3654 CB CYS B 92 14.014 57.759 -0.698 1.00 27.37 C -ATOM 3655 SG CYS B 92 14.133 57.381 1.064 1.00 40.06 S -ATOM 3656 H CYS B 92 16.256 59.365 0.313 1.00 0.00 H -ATOM 3657 N VAL B 93 13.862 60.817 0.381 1.00 24.30 N -ATOM 3658 CA VAL B 93 13.054 62.035 0.555 1.00 26.30 C -ATOM 3659 C VAL B 93 13.942 63.092 1.229 1.00 26.59 C -ATOM 3660 O VAL B 93 14.535 62.801 2.277 1.00 28.48 O -ATOM 3661 CB VAL B 93 11.789 61.772 1.440 1.00 25.28 C -ATOM 3662 CG1 VAL B 93 10.746 62.840 1.108 1.00 24.89 C -ATOM 3663 CG2 VAL B 93 11.230 60.388 1.224 1.00 21.11 C -ATOM 3664 H VAL B 93 14.409 60.505 1.128 1.00 0.00 H -ATOM 3665 N LEU B 94 14.089 64.294 0.672 1.00 24.30 N -ATOM 3666 CA LEU B 94 14.964 65.332 1.194 1.00 22.10 C -ATOM 3667 C LEU B 94 14.064 66.433 1.777 1.00 23.92 C -ATOM 3668 O LEU B 94 12.924 66.584 1.316 1.00 21.66 O -ATOM 3669 CB LEU B 94 15.839 65.849 0.020 1.00 20.96 C -ATOM 3670 CG LEU B 94 16.492 64.911 -1.026 1.00 18.90 C -ATOM 3671 CD1 LEU B 94 17.494 65.611 -1.922 1.00 15.96 C -ATOM 3672 CD2 LEU B 94 17.327 63.924 -0.300 1.00 14.21 C -ATOM 3673 H LEU B 94 13.520 64.516 -0.090 1.00 0.00 H -ATOM 3674 N VAL B 95 14.469 67.249 2.769 1.00 26.39 N -ATOM 3675 CA VAL B 95 13.640 68.345 3.348 1.00 25.33 C -ATOM 3676 C VAL B 95 14.436 69.640 3.555 1.00 26.05 C -ATOM 3677 O VAL B 95 15.372 69.625 4.351 1.00 29.55 O -ATOM 3678 CB VAL B 95 13.060 68.059 4.751 1.00 22.00 C -ATOM 3679 CG1 VAL B 95 11.712 68.746 4.851 1.00 18.50 C -ATOM 3680 CG2 VAL B 95 13.058 66.562 5.029 1.00 26.07 C -ATOM 3681 H VAL B 95 15.369 67.097 3.134 1.00 0.00 H -ATOM 3682 N THR B 96 14.115 70.742 2.877 1.00 22.92 N -ATOM 3683 CA THR B 96 14.796 72.013 3.016 1.00 24.07 C -ATOM 3684 C THR B 96 13.988 73.043 3.796 1.00 25.48 C -ATOM 3685 O THR B 96 12.827 72.845 4.173 1.00 26.51 O -ATOM 3686 CB THR B 96 15.095 72.477 1.586 1.00 24.05 C -ATOM 3687 OG1 THR B 96 16.212 71.730 1.200 1.00 28.41 O -ATOM 3688 CG2 THR B 96 15.534 73.878 1.408 1.00 25.61 C -ATOM 3689 H THR B 96 13.429 70.672 2.188 1.00 0.00 H -ATOM 3690 HG1 THR B 96 16.640 72.159 0.434 1.00 0.00 H -ATOM 3691 N GLU B 97 14.614 74.152 4.123 1.00 25.59 N -ATOM 3692 CA GLU B 97 13.900 75.292 4.593 1.00 28.89 C -ATOM 3693 C GLU B 97 13.276 75.889 3.329 1.00 27.75 C -ATOM 3694 O GLU B 97 12.058 75.911 3.271 1.00 27.01 O -ATOM 3695 CB GLU B 97 14.949 76.122 5.294 1.00 33.74 C -ATOM 3696 CG GLU B 97 15.077 77.588 4.934 1.00 38.70 C -ATOM 3697 CD GLU B 97 13.996 78.400 5.572 1.00 40.96 C -ATOM 3698 OE1 GLU B 97 12.871 78.420 5.090 1.00 42.92 O -ATOM 3699 OE2 GLU B 97 14.217 78.978 6.631 1.00 44.20 O -ATOM 3700 H GLU B 97 15.595 74.189 4.112 1.00 0.00 H -ATOM 3701 N GLU B 98 14.016 76.263 2.286 1.00 30.87 N -ATOM 3702 CA GLU B 98 13.477 76.844 1.041 1.00 39.19 C -ATOM 3703 C GLU B 98 12.347 76.139 0.280 1.00 43.61 C -ATOM 3704 O GLU B 98 11.342 76.749 -0.106 1.00 43.80 O -ATOM 3705 CB GLU B 98 14.568 77.057 -0.040 1.00 36.92 C -ATOM 3706 CG GLU B 98 15.583 78.168 0.113 1.00 35.28 C -ATOM 3707 CD GLU B 98 16.472 78.033 1.332 1.00 36.43 C -ATOM 3708 OE1 GLU B 98 17.015 76.963 1.573 1.00 34.81 O -ATOM 3709 OE2 GLU B 98 16.631 79.025 2.035 1.00 36.69 O -ATOM 3710 H GLU B 98 14.990 76.305 2.407 1.00 0.00 H -ATOM 3711 N ASP B 99 12.523 74.859 -0.052 1.00 49.49 N -ATOM 3712 CA ASP B 99 11.523 74.113 -0.796 1.00 54.00 C -ATOM 3713 C ASP B 99 10.363 73.654 0.077 1.00 54.13 C -ATOM 3714 O ASP B 99 10.456 73.027 1.138 1.00 51.17 O -ATOM 3715 CB ASP B 99 12.221 72.926 -1.502 1.00 56.44 C -ATOM 3716 CG ASP B 99 13.172 73.317 -2.644 1.00 58.42 C -ATOM 3717 OD1 ASP B 99 13.683 74.446 -2.686 1.00 58.32 O -ATOM 3718 OD2 ASP B 99 13.415 72.471 -3.500 1.00 60.01 O -ATOM 3719 H ASP B 99 13.402 74.459 0.055 1.00 0.00 H -ATOM 3720 N LYS B 100 9.240 74.152 -0.427 1.00 56.36 N -ATOM 3721 CA LYS B 100 7.906 73.970 0.123 1.00 57.96 C -ATOM 3722 C LYS B 100 7.532 72.569 0.548 1.00 56.42 C -ATOM 3723 O LYS B 100 7.132 72.267 1.669 1.00 56.54 O -ATOM 3724 CB LYS B 100 6.830 74.449 -0.895 1.00 62.88 C -ATOM 3725 CG LYS B 100 6.800 73.891 -2.354 1.00 66.99 C -ATOM 3726 CD LYS B 100 5.537 74.338 -3.132 1.00 70.17 C -ATOM 3727 CE LYS B 100 5.464 74.096 -4.655 1.00 70.61 C -ATOM 3728 NZ LYS B 100 5.391 72.696 -5.033 1.00 71.52 N -ATOM 3729 H LYS B 100 9.359 74.749 -1.194 1.00 0.00 H -ATOM 3730 HZ1 LYS B 100 4.633 72.210 -4.520 1.00 0.00 H -ATOM 3731 HZ2 LYS B 100 5.241 72.605 -6.054 1.00 0.00 H -ATOM 3732 HZ3 LYS B 100 6.284 72.211 -4.797 1.00 0.00 H -ATOM 3733 N ASN B 101 7.756 71.720 -0.415 1.00 54.30 N -ATOM 3734 CA ASN B 101 7.297 70.368 -0.357 1.00 54.20 C -ATOM 3735 C ASN B 101 8.491 69.517 -0.039 1.00 50.98 C -ATOM 3736 O ASN B 101 9.616 69.947 -0.303 1.00 51.08 O -ATOM 3737 CB ASN B 101 6.701 70.024 -1.724 1.00 59.26 C -ATOM 3738 CG ASN B 101 7.525 70.416 -2.977 1.00 63.75 C -ATOM 3739 OD1 ASN B 101 6.934 70.906 -3.959 1.00 63.89 O -ATOM 3740 ND2 ASN B 101 8.855 70.358 -3.062 1.00 62.14 N -ATOM 3741 H ASN B 101 8.441 71.944 -1.077 1.00 0.00 H -ATOM 3742 HD21 ASN B 101 9.281 70.555 -3.922 1.00 0.00 H -ATOM 3743 HD22 ASN B 101 9.388 70.088 -2.279 1.00 0.00 H -ATOM 3744 N ALA B 102 8.261 68.313 0.465 1.00 47.65 N -ATOM 3745 CA ALA B 102 9.360 67.383 0.681 1.00 46.91 C -ATOM 3746 C ALA B 102 9.800 66.937 -0.708 1.00 43.13 C -ATOM 3747 O ALA B 102 8.932 66.636 -1.526 1.00 44.27 O -ATOM 3748 CB ALA B 102 8.878 66.179 1.450 1.00 46.82 C -ATOM 3749 H ALA B 102 7.352 67.977 0.558 1.00 0.00 H -ATOM 3750 N ILE B 103 11.077 66.929 -1.074 1.00 42.13 N -ATOM 3751 CA ILE B 103 11.474 66.531 -2.429 1.00 41.45 C -ATOM 3752 C ILE B 103 11.788 65.039 -2.474 1.00 39.38 C -ATOM 3753 O ILE B 103 12.614 64.509 -1.730 1.00 42.60 O -ATOM 3754 CB ILE B 103 12.701 67.427 -2.942 1.00 40.70 C -ATOM 3755 CG1 ILE B 103 13.533 66.708 -4.002 1.00 44.30 C -ATOM 3756 CG2 ILE B 103 13.619 67.785 -1.807 1.00 42.38 C -ATOM 3757 CD1 ILE B 103 12.930 66.499 -5.418 1.00 47.91 C -ATOM 3758 H ILE B 103 11.751 67.082 -0.377 1.00 0.00 H -ATOM 3759 N ILE B 104 11.110 64.368 -3.399 1.00 38.45 N -ATOM 3760 CA ILE B 104 11.214 62.928 -3.537 1.00 35.59 C -ATOM 3761 C ILE B 104 12.111 62.533 -4.703 1.00 35.82 C -ATOM 3762 O ILE B 104 11.956 62.889 -5.876 1.00 34.99 O -ATOM 3763 CB ILE B 104 9.827 62.285 -3.741 1.00 36.12 C -ATOM 3764 CG1 ILE B 104 8.585 63.111 -3.323 1.00 33.70 C -ATOM 3765 CG2 ILE B 104 9.962 61.034 -2.924 1.00 37.42 C -ATOM 3766 CD1 ILE B 104 8.451 63.564 -1.863 1.00 30.53 C -ATOM 3767 H ILE B 104 10.544 64.865 -4.021 1.00 0.00 H -ATOM 3768 N VAL B 105 13.133 61.799 -4.304 1.00 34.08 N -ATOM 3769 CA VAL B 105 14.191 61.340 -5.169 1.00 31.30 C -ATOM 3770 C VAL B 105 13.612 60.372 -6.164 1.00 30.25 C -ATOM 3771 O VAL B 105 12.596 59.742 -5.902 1.00 32.64 O -ATOM 3772 CB VAL B 105 15.245 60.765 -4.208 1.00 33.35 C -ATOM 3773 CG1 VAL B 105 16.378 60.016 -4.885 1.00 36.36 C -ATOM 3774 CG2 VAL B 105 15.850 61.973 -3.491 1.00 35.40 C -ATOM 3775 H VAL B 105 13.125 61.512 -3.370 1.00 0.00 H -ATOM 3776 N GLU B 106 14.234 60.242 -7.313 1.00 35.69 N -ATOM 3777 CA GLU B 106 13.721 59.442 -8.423 1.00 42.54 C -ATOM 3778 C GLU B 106 14.395 58.053 -8.543 1.00 43.60 C -ATOM 3779 O GLU B 106 15.565 57.879 -8.160 1.00 38.97 O -ATOM 3780 CB GLU B 106 13.898 60.228 -9.764 1.00 41.60 C -ATOM 3781 CG GLU B 106 14.193 61.723 -9.773 1.00 41.64 C -ATOM 3782 CD GLU B 106 15.631 62.064 -9.442 1.00 42.53 C -ATOM 3783 OE1 GLU B 106 16.371 61.315 -8.817 1.00 38.17 O -ATOM 3784 OE2 GLU B 106 16.111 63.139 -9.772 1.00 46.02 O -ATOM 3785 H GLU B 106 15.142 60.591 -7.407 1.00 0.00 H -ATOM 3786 N PRO B 107 13.717 57.025 -9.113 1.00 44.28 N -ATOM 3787 CA PRO B 107 13.871 55.610 -8.767 1.00 45.80 C -ATOM 3788 C PRO B 107 15.279 55.047 -8.799 1.00 44.96 C -ATOM 3789 O PRO B 107 15.773 54.470 -7.833 1.00 40.87 O -ATOM 3790 CB PRO B 107 12.941 54.898 -9.724 1.00 45.87 C -ATOM 3791 CG PRO B 107 13.003 55.761 -10.967 1.00 46.81 C -ATOM 3792 CD PRO B 107 12.892 57.128 -10.321 1.00 46.63 C -ATOM 3793 N GLU B 108 15.961 55.399 -9.874 1.00 45.60 N -ATOM 3794 CA GLU B 108 17.278 54.875 -10.111 1.00 48.93 C -ATOM 3795 C GLU B 108 18.376 55.518 -9.263 1.00 49.68 C -ATOM 3796 O GLU B 108 19.556 55.181 -9.414 1.00 51.21 O -ATOM 3797 CB GLU B 108 17.519 55.016 -11.621 1.00 53.51 C -ATOM 3798 CG GLU B 108 16.557 54.154 -12.479 1.00 56.07 C -ATOM 3799 CD GLU B 108 16.679 52.632 -12.320 1.00 55.04 C -ATOM 3800 OE1 GLU B 108 16.006 52.049 -11.464 1.00 55.80 O -ATOM 3801 OE2 GLU B 108 17.432 52.035 -13.081 1.00 54.05 O -ATOM 3802 H GLU B 108 15.586 56.012 -10.530 1.00 0.00 H -ATOM 3803 N LYS B 109 18.021 56.432 -8.341 1.00 45.64 N -ATOM 3804 CA LYS B 109 18.986 57.035 -7.428 1.00 40.89 C -ATOM 3805 C LYS B 109 18.539 56.832 -5.973 1.00 38.17 C -ATOM 3806 O LYS B 109 19.119 57.351 -5.004 1.00 37.70 O -ATOM 3807 CB LYS B 109 19.118 58.527 -7.702 1.00 37.78 C -ATOM 3808 CG LYS B 109 19.433 59.023 -9.089 1.00 33.38 C -ATOM 3809 CD LYS B 109 19.639 60.506 -8.829 1.00 35.91 C -ATOM 3810 CE LYS B 109 19.628 61.396 -10.067 1.00 37.84 C -ATOM 3811 NZ LYS B 109 18.276 61.634 -10.533 1.00 34.88 N -ATOM 3812 H LYS B 109 17.084 56.694 -8.242 1.00 0.00 H -ATOM 3813 HZ1 LYS B 109 17.740 60.747 -10.613 1.00 0.00 H -ATOM 3814 HZ2 LYS B 109 17.743 62.152 -9.802 1.00 0.00 H -ATOM 3815 HZ3 LYS B 109 18.211 62.182 -11.406 1.00 0.00 H -ATOM 3816 N ARG B 110 17.495 56.021 -5.789 1.00 36.55 N -ATOM 3817 CA ARG B 110 16.950 55.821 -4.457 1.00 36.42 C -ATOM 3818 C ARG B 110 17.772 54.889 -3.573 1.00 31.27 C -ATOM 3819 O ARG B 110 18.393 53.930 -4.055 1.00 34.78 O -ATOM 3820 CB ARG B 110 15.509 55.308 -4.589 1.00 35.58 C -ATOM 3821 CG ARG B 110 14.627 56.443 -5.082 1.00 37.75 C -ATOM 3822 CD ARG B 110 13.195 55.986 -5.339 1.00 43.62 C -ATOM 3823 NE ARG B 110 12.325 57.132 -5.563 1.00 43.71 N -ATOM 3824 CZ ARG B 110 11.154 57.282 -4.928 1.00 43.32 C -ATOM 3825 NH1 ARG B 110 10.687 56.335 -4.104 1.00 45.97 N -ATOM 3826 NH2 ARG B 110 10.457 58.396 -5.131 1.00 43.40 N -ATOM 3827 H ARG B 110 17.102 55.540 -6.543 1.00 0.00 H -ATOM 3828 HE ARG B 110 12.666 57.852 -6.138 1.00 0.00 H -ATOM 3829 HH11 ARG B 110 11.199 55.498 -3.921 1.00 0.00 H -ATOM 3830 HH12 ARG B 110 9.909 56.541 -3.497 1.00 0.00 H -ATOM 3831 HH21 ARG B 110 10.861 59.138 -5.685 1.00 0.00 H -ATOM 3832 HH22 ARG B 110 9.553 58.566 -4.716 1.00 0.00 H -ATOM 3833 N GLY B 111 17.839 55.179 -2.290 1.00 19.75 N -ATOM 3834 CA GLY B 111 18.508 54.354 -1.318 1.00 17.34 C -ATOM 3835 C GLY B 111 17.662 54.486 -0.076 1.00 18.17 C -ATOM 3836 O GLY B 111 16.661 55.219 -0.080 1.00 19.70 O -ATOM 3837 H GLY B 111 17.352 55.962 -1.956 1.00 0.00 H -ATOM 3838 N LYS B 112 18.062 53.904 1.036 1.00 17.13 N -ATOM 3839 CA LYS B 112 17.176 53.858 2.184 1.00 19.29 C -ATOM 3840 C LYS B 112 16.954 55.094 3.040 1.00 17.28 C -ATOM 3841 O LYS B 112 16.093 55.015 3.914 1.00 16.71 O -ATOM 3842 CB LYS B 112 17.675 52.675 3.008 1.00 25.72 C -ATOM 3843 CG LYS B 112 17.234 52.355 4.439 1.00 30.28 C -ATOM 3844 CD LYS B 112 17.773 51.025 4.980 1.00 31.35 C -ATOM 3845 CE LYS B 112 19.230 51.063 5.422 1.00 31.86 C -ATOM 3846 NZ LYS B 112 20.104 51.312 4.305 1.00 32.18 N -ATOM 3847 H LYS B 112 18.981 53.537 1.077 1.00 0.00 H -ATOM 3848 HZ1 LYS B 112 19.926 52.214 3.812 1.00 0.00 H -ATOM 3849 HZ2 LYS B 112 21.098 51.366 4.594 1.00 0.00 H -ATOM 3850 HZ3 LYS B 112 20.075 50.598 3.555 1.00 0.00 H -ATOM 3851 N TYR B 113 17.601 56.254 2.908 1.00 19.69 N -ATOM 3852 CA TYR B 113 17.400 57.340 3.883 1.00 18.15 C -ATOM 3853 C TYR B 113 16.645 58.618 3.510 1.00 17.26 C -ATOM 3854 O TYR B 113 16.645 59.156 2.394 1.00 14.44 O -ATOM 3855 CB TYR B 113 18.729 57.825 4.441 1.00 12.90 C -ATOM 3856 CG TYR B 113 19.594 56.750 5.018 1.00 10.41 C -ATOM 3857 CD1 TYR B 113 20.456 56.083 4.173 1.00 9.52 C -ATOM 3858 CD2 TYR B 113 19.480 56.417 6.353 1.00 12.65 C -ATOM 3859 CE1 TYR B 113 21.174 55.008 4.644 1.00 11.72 C -ATOM 3860 CE2 TYR B 113 20.215 55.344 6.844 1.00 15.72 C -ATOM 3861 CZ TYR B 113 21.038 54.631 5.968 1.00 15.41 C -ATOM 3862 OH TYR B 113 21.705 53.489 6.397 1.00 17.63 O -ATOM 3863 H TYR B 113 18.192 56.399 2.136 1.00 0.00 H -ATOM 3864 HH TYR B 113 21.732 53.496 7.364 1.00 0.00 H -ATOM 3865 N VAL B 114 16.085 59.186 4.556 1.00 18.49 N -ATOM 3866 CA VAL B 114 15.328 60.414 4.498 1.00 23.87 C -ATOM 3867 C VAL B 114 16.211 61.470 5.151 1.00 24.21 C -ATOM 3868 O VAL B 114 16.588 61.263 6.299 1.00 23.36 O -ATOM 3869 CB VAL B 114 14.038 60.246 5.303 1.00 26.37 C -ATOM 3870 CG1 VAL B 114 13.235 61.544 5.195 1.00 25.74 C -ATOM 3871 CG2 VAL B 114 13.279 58.997 4.844 1.00 26.54 C -ATOM 3872 H VAL B 114 16.240 58.799 5.435 1.00 0.00 H -ATOM 3873 N VAL B 115 16.549 62.608 4.551 1.00 21.83 N -ATOM 3874 CA VAL B 115 17.397 63.605 5.202 1.00 16.60 C -ATOM 3875 C VAL B 115 16.777 64.989 5.200 1.00 18.23 C -ATOM 3876 O VAL B 115 16.332 65.520 4.185 1.00 18.05 O -ATOM 3877 CB VAL B 115 18.825 63.597 4.518 1.00 17.27 C -ATOM 3878 CG1 VAL B 115 18.696 63.448 3.028 1.00 16.06 C -ATOM 3879 CG2 VAL B 115 19.579 64.890 4.765 1.00 17.04 C -ATOM 3880 H VAL B 115 16.138 62.831 3.685 1.00 0.00 H -ATOM 3881 N CYS B 116 16.723 65.505 6.419 1.00 21.90 N -ATOM 3882 CA CYS B 116 16.252 66.831 6.783 1.00 24.90 C -ATOM 3883 C CYS B 116 17.421 67.797 6.903 1.00 24.50 C -ATOM 3884 O CYS B 116 18.348 67.522 7.666 1.00 20.97 O -ATOM 3885 CB CYS B 116 15.544 66.803 8.133 1.00 28.34 C -ATOM 3886 SG CYS B 116 13.994 65.876 8.131 1.00 34.37 S -ATOM 3887 H CYS B 116 17.005 64.927 7.149 1.00 0.00 H -ATOM 3888 N PHE B 117 17.441 68.948 6.229 1.00 23.43 N -ATOM 3889 CA PHE B 117 18.564 69.873 6.335 1.00 20.66 C -ATOM 3890 C PHE B 117 18.236 71.353 6.188 1.00 18.31 C -ATOM 3891 O PHE B 117 17.352 71.764 5.434 1.00 19.72 O -ATOM 3892 CB PHE B 117 19.616 69.508 5.293 1.00 17.74 C -ATOM 3893 CG PHE B 117 19.095 69.657 3.894 1.00 15.11 C -ATOM 3894 CD1 PHE B 117 19.246 70.852 3.227 1.00 16.79 C -ATOM 3895 CD2 PHE B 117 18.563 68.561 3.287 1.00 17.40 C -ATOM 3896 CE1 PHE B 117 18.951 70.948 1.899 1.00 19.41 C -ATOM 3897 CE2 PHE B 117 18.244 68.659 1.961 1.00 20.65 C -ATOM 3898 CZ PHE B 117 18.469 69.833 1.262 1.00 22.49 C -ATOM 3899 H PHE B 117 16.699 69.204 5.641 1.00 0.00 H -ATOM 3900 N ASP B 118 18.979 72.177 6.901 1.00 20.01 N -ATOM 3901 CA ASP B 118 18.879 73.599 6.717 1.00 19.00 C -ATOM 3902 C ASP B 118 20.207 73.903 6.087 1.00 19.07 C -ATOM 3903 O ASP B 118 21.248 73.788 6.736 1.00 16.74 O -ATOM 3904 CB ASP B 118 18.795 74.374 7.996 1.00 21.35 C -ATOM 3905 CG ASP B 118 18.161 75.716 7.696 1.00 24.76 C -ATOM 3906 OD1 ASP B 118 18.607 76.438 6.783 1.00 29.10 O -ATOM 3907 OD2 ASP B 118 17.180 76.002 8.367 1.00 24.08 O -ATOM 3908 H ASP B 118 19.647 71.823 7.514 1.00 0.00 H -ATOM 3909 N PRO B 119 20.245 74.185 4.795 1.00 20.35 N -ATOM 3910 CA PRO B 119 21.468 74.462 4.099 1.00 20.45 C -ATOM 3911 C PRO B 119 22.251 75.658 4.644 1.00 24.77 C -ATOM 3912 O PRO B 119 23.460 75.448 4.739 1.00 28.77 O -ATOM 3913 CB PRO B 119 21.029 74.614 2.676 1.00 21.09 C -ATOM 3914 CG PRO B 119 19.652 75.197 2.789 1.00 23.87 C -ATOM 3915 CD PRO B 119 19.095 74.359 3.919 1.00 21.78 C -ATOM 3916 N LEU B 120 21.771 76.857 5.051 1.00 24.08 N -ATOM 3917 CA LEU B 120 22.680 77.928 5.495 1.00 17.87 C -ATOM 3918 C LEU B 120 21.989 78.767 6.559 1.00 21.17 C -ATOM 3919 O LEU B 120 21.462 79.848 6.270 1.00 20.16 O -ATOM 3920 CB LEU B 120 23.112 78.809 4.278 1.00 8.44 C -ATOM 3921 CG LEU B 120 24.358 79.728 4.346 1.00 8.73 C -ATOM 3922 CD1 LEU B 120 25.675 79.016 4.664 1.00 8.91 C -ATOM 3923 CD2 LEU B 120 24.633 80.195 2.943 1.00 8.68 C -ATOM 3924 H LEU B 120 20.792 76.984 5.118 1.00 0.00 H -ATOM 3925 N ASP B 121 21.948 78.245 7.797 1.00 26.64 N -ATOM 3926 CA ASP B 121 21.409 78.959 8.971 1.00 35.03 C -ATOM 3927 C ASP B 121 22.273 80.190 9.110 1.00 36.47 C -ATOM 3928 O ASP B 121 23.492 80.054 8.997 1.00 39.97 O -ATOM 3929 CB ASP B 121 21.521 78.139 10.294 1.00 36.72 C -ATOM 3930 CG ASP B 121 21.539 78.904 11.636 1.00 40.01 C -ATOM 3931 OD1 ASP B 121 20.523 79.457 12.056 1.00 37.31 O -ATOM 3932 OD2 ASP B 121 22.581 78.949 12.300 1.00 40.62 O -ATOM 3933 H ASP B 121 22.329 77.353 7.944 1.00 0.00 H -ATOM 3934 N GLY B 122 21.670 81.374 9.243 1.00 38.64 N -ATOM 3935 CA GLY B 122 22.397 82.635 9.367 1.00 38.64 C -ATOM 3936 C GLY B 122 22.862 83.273 8.047 1.00 41.48 C -ATOM 3937 O GLY B 122 23.612 84.256 8.100 1.00 42.51 O -ATOM 3938 H GLY B 122 20.694 81.386 9.379 1.00 0.00 H -ATOM 3939 N SER B 123 22.448 82.801 6.845 1.00 40.49 N -ATOM 3940 CA SER B 123 22.821 83.410 5.559 1.00 37.63 C -ATOM 3941 C SER B 123 22.480 84.904 5.518 1.00 38.43 C -ATOM 3942 O SER B 123 23.085 85.763 4.879 1.00 35.19 O -ATOM 3943 CB SER B 123 22.100 82.647 4.446 1.00 37.63 C -ATOM 3944 OG SER B 123 20.880 82.055 4.866 1.00 40.77 O -ATOM 3945 H SER B 123 21.812 82.054 6.796 1.00 0.00 H -ATOM 3946 HG SER B 123 20.826 81.130 4.587 1.00 0.00 H -ATOM 3947 N SER B 124 21.508 85.208 6.355 1.00 42.21 N -ATOM 3948 CA SER B 124 20.967 86.523 6.687 1.00 47.03 C -ATOM 3949 C SER B 124 21.778 87.334 7.722 1.00 47.54 C -ATOM 3950 O SER B 124 21.266 88.246 8.379 1.00 49.50 O -ATOM 3951 CB SER B 124 19.535 86.278 7.174 1.00 48.18 C -ATOM 3952 OG SER B 124 19.204 84.874 7.094 1.00 48.07 O -ATOM 3953 H SER B 124 20.987 84.444 6.699 1.00 0.00 H -ATOM 3954 HG SER B 124 18.640 84.657 7.887 1.00 0.00 H -ATOM 3955 N ASN B 125 23.030 86.990 7.988 1.00 47.87 N -ATOM 3956 CA ASN B 125 23.895 87.711 8.912 1.00 44.12 C -ATOM 3957 C ASN B 125 25.297 87.570 8.316 1.00 42.03 C -ATOM 3958 O ASN B 125 26.270 87.891 9.013 1.00 41.59 O -ATOM 3959 CB ASN B 125 23.874 87.075 10.345 1.00 46.55 C -ATOM 3960 CG ASN B 125 22.897 87.581 11.419 1.00 50.07 C -ATOM 3961 OD1 ASN B 125 23.225 87.821 12.595 1.00 50.81 O -ATOM 3962 ND2 ASN B 125 21.622 87.766 11.099 1.00 50.06 N -ATOM 3963 H ASN B 125 23.390 86.178 7.578 1.00 0.00 H -ATOM 3964 HD21 ASN B 125 20.999 88.039 11.787 1.00 0.00 H -ATOM 3965 HD22 ASN B 125 21.337 87.594 10.177 1.00 0.00 H -ATOM 3966 N ILE B 126 25.505 87.112 7.050 1.00 38.59 N -ATOM 3967 CA ILE B 126 26.866 86.892 6.524 1.00 39.55 C -ATOM 3968 C ILE B 126 27.634 88.199 6.571 1.00 40.59 C -ATOM 3969 O ILE B 126 28.799 88.222 6.955 1.00 43.66 O -ATOM 3970 CB ILE B 126 26.964 86.419 5.022 1.00 35.88 C -ATOM 3971 CG1 ILE B 126 26.534 84.975 4.910 1.00 36.67 C -ATOM 3972 CG2 ILE B 126 28.403 86.511 4.492 1.00 34.84 C -ATOM 3973 CD1 ILE B 126 26.754 84.307 3.528 1.00 30.08 C -ATOM 3974 H ILE B 126 24.748 87.040 6.432 1.00 0.00 H -ATOM 3975 N ASP B 127 26.945 89.271 6.233 1.00 38.85 N -ATOM 3976 CA ASP B 127 27.502 90.599 6.129 1.00 37.14 C -ATOM 3977 C ASP B 127 28.298 90.984 7.360 1.00 35.84 C -ATOM 3978 O ASP B 127 29.299 91.704 7.252 1.00 39.01 O -ATOM 3979 CB ASP B 127 26.370 91.606 5.914 1.00 42.56 C -ATOM 3980 CG ASP B 127 25.136 91.036 5.225 1.00 46.97 C -ATOM 3981 OD1 ASP B 127 25.219 90.615 4.070 1.00 49.78 O -ATOM 3982 OD2 ASP B 127 24.111 90.921 5.896 1.00 50.26 O -ATOM 3983 H ASP B 127 26.006 89.137 5.989 1.00 0.00 H -ATOM 3984 N CYS B 128 27.929 90.529 8.556 1.00 31.02 N -ATOM 3985 CA CYS B 128 28.730 90.914 9.695 1.00 30.63 C -ATOM 3986 C CYS B 128 29.779 89.889 10.132 1.00 29.08 C -ATOM 3987 O CYS B 128 30.546 90.122 11.077 1.00 25.22 O -ATOM 3988 CB CYS B 128 27.806 91.234 10.838 1.00 31.90 C -ATOM 3989 SG CYS B 128 27.234 89.783 11.740 1.00 39.47 S -ATOM 3990 H CYS B 128 27.096 90.023 8.664 1.00 0.00 H -ATOM 3991 N LEU B 129 29.836 88.783 9.376 1.00 28.22 N -ATOM 3992 CA LEU B 129 30.719 87.611 9.501 1.00 29.43 C -ATOM 3993 C LEU B 129 30.683 86.864 10.850 1.00 31.49 C -ATOM 3994 O LEU B 129 31.649 86.290 11.370 1.00 33.16 O -ATOM 3995 CB LEU B 129 32.155 88.043 9.153 1.00 25.36 C -ATOM 3996 CG LEU B 129 32.436 88.686 7.785 1.00 25.58 C -ATOM 3997 CD1 LEU B 129 33.919 88.958 7.804 1.00 25.21 C -ATOM 3998 CD2 LEU B 129 32.086 87.817 6.564 1.00 24.61 C -ATOM 3999 H LEU B 129 29.209 88.783 8.633 1.00 0.00 H -ATOM 4000 N VAL B 130 29.432 86.834 11.319 1.00 32.36 N -ATOM 4001 CA VAL B 130 28.955 86.215 12.538 1.00 31.04 C -ATOM 4002 C VAL B 130 29.521 84.824 12.886 1.00 30.25 C -ATOM 4003 O VAL B 130 30.329 84.752 13.828 1.00 30.68 O -ATOM 4004 CB VAL B 130 27.381 86.271 12.379 1.00 33.01 C -ATOM 4005 CG1 VAL B 130 26.923 85.604 11.104 1.00 32.32 C -ATOM 4006 CG2 VAL B 130 26.694 85.517 13.477 1.00 32.39 C -ATOM 4007 H VAL B 130 28.780 87.342 10.795 1.00 0.00 H -ATOM 4008 N SER B 131 29.078 83.789 12.130 1.00 24.07 N -ATOM 4009 CA SER B 131 29.318 82.358 12.232 1.00 20.07 C -ATOM 4010 C SER B 131 28.029 81.723 11.745 1.00 17.72 C -ATOM 4011 O SER B 131 26.983 82.210 12.159 1.00 15.34 O -ATOM 4012 CB SER B 131 29.510 81.854 13.612 1.00 13.17 C -ATOM 4013 OG SER B 131 30.689 81.103 13.383 1.00 17.83 O -ATOM 4014 H SER B 131 28.514 83.987 11.365 1.00 0.00 H -ATOM 4015 HG SER B 131 31.346 81.712 13.035 1.00 0.00 H -ATOM 4016 N ILE B 132 28.018 80.738 10.838 1.00 17.03 N -ATOM 4017 CA ILE B 132 26.798 80.145 10.288 1.00 16.86 C -ATOM 4018 C ILE B 132 26.928 78.651 10.023 1.00 17.92 C -ATOM 4019 O ILE B 132 27.999 78.105 10.251 1.00 20.90 O -ATOM 4020 CB ILE B 132 26.371 80.807 8.953 1.00 15.49 C -ATOM 4021 CG1 ILE B 132 27.463 80.890 7.928 1.00 16.94 C -ATOM 4022 CG2 ILE B 132 25.854 82.170 9.317 1.00 16.62 C -ATOM 4023 CD1 ILE B 132 27.112 81.842 6.769 1.00 13.83 C -ATOM 4024 H ILE B 132 28.876 80.334 10.568 1.00 0.00 H -ATOM 4025 N GLY B 133 25.928 77.897 9.571 1.00 19.38 N -ATOM 4026 CA GLY B 133 26.140 76.498 9.340 1.00 10.12 C -ATOM 4027 C GLY B 133 25.053 75.777 8.597 1.00 9.38 C -ATOM 4028 O GLY B 133 24.012 76.344 8.264 1.00 8.69 O -ATOM 4029 H GLY B 133 25.023 78.274 9.439 1.00 0.00 H -ATOM 4030 N THR B 134 25.306 74.515 8.309 1.00 5.68 N -ATOM 4031 CA THR B 134 24.375 73.649 7.643 1.00 3.66 C -ATOM 4032 C THR B 134 23.768 72.781 8.714 1.00 6.97 C -ATOM 4033 O THR B 134 24.540 72.094 9.379 1.00 13.15 O -ATOM 4034 CB THR B 134 25.187 72.852 6.663 1.00 2.00 C -ATOM 4035 OG1 THR B 134 25.449 73.811 5.672 1.00 4.84 O -ATOM 4036 CG2 THR B 134 24.539 71.619 6.093 1.00 2.00 C -ATOM 4037 H THR B 134 26.156 74.137 8.600 1.00 0.00 H -ATOM 4038 HG1 THR B 134 24.615 74.260 5.486 1.00 0.00 H -ATOM 4039 N ILE B 135 22.490 72.730 9.024 1.00 12.43 N -ATOM 4040 CA ILE B 135 22.026 71.733 9.983 1.00 16.51 C -ATOM 4041 C ILE B 135 21.559 70.512 9.165 1.00 19.11 C -ATOM 4042 O ILE B 135 21.085 70.707 8.043 1.00 20.78 O -ATOM 4043 CB ILE B 135 20.881 72.355 10.840 1.00 13.74 C -ATOM 4044 CG1 ILE B 135 21.356 73.622 11.587 1.00 12.05 C -ATOM 4045 CG2 ILE B 135 20.465 71.321 11.874 1.00 14.96 C -ATOM 4046 CD1 ILE B 135 20.342 74.378 12.480 1.00 11.02 C -ATOM 4047 H ILE B 135 21.842 73.268 8.523 1.00 0.00 H -ATOM 4048 N PHE B 136 21.707 69.254 9.587 1.00 21.48 N -ATOM 4049 CA PHE B 136 21.186 68.109 8.857 1.00 21.86 C -ATOM 4050 C PHE B 136 20.782 67.061 9.871 1.00 23.93 C -ATOM 4051 O PHE B 136 21.458 66.849 10.880 1.00 28.04 O -ATOM 4052 CB PHE B 136 22.211 67.481 7.920 1.00 18.42 C -ATOM 4053 CG PHE B 136 23.475 66.983 8.591 1.00 21.59 C -ATOM 4054 CD1 PHE B 136 24.482 67.867 8.895 1.00 23.32 C -ATOM 4055 CD2 PHE B 136 23.600 65.651 8.903 1.00 23.19 C -ATOM 4056 CE1 PHE B 136 25.604 67.418 9.552 1.00 24.36 C -ATOM 4057 CE2 PHE B 136 24.723 65.202 9.542 1.00 24.40 C -ATOM 4058 CZ PHE B 136 25.719 66.089 9.881 1.00 26.04 C -ATOM 4059 H PHE B 136 22.175 69.073 10.434 1.00 0.00 H -ATOM 4060 N GLY B 137 19.706 66.346 9.578 1.00 27.47 N -ATOM 4061 CA GLY B 137 19.143 65.267 10.358 1.00 25.38 C -ATOM 4062 C GLY B 137 18.868 64.150 9.362 1.00 22.66 C -ATOM 4063 O GLY B 137 18.273 64.337 8.305 1.00 19.94 O -ATOM 4064 H GLY B 137 19.316 66.454 8.696 1.00 0.00 H -ATOM 4065 N ILE B 138 19.387 62.979 9.605 1.00 24.50 N -ATOM 4066 CA ILE B 138 19.075 61.875 8.742 1.00 27.69 C -ATOM 4067 C ILE B 138 18.050 61.006 9.471 1.00 31.49 C -ATOM 4068 O ILE B 138 18.004 60.866 10.710 1.00 29.23 O -ATOM 4069 CB ILE B 138 20.355 61.105 8.445 1.00 26.50 C -ATOM 4070 CG1 ILE B 138 21.433 62.079 8.005 1.00 29.46 C -ATOM 4071 CG2 ILE B 138 20.134 60.114 7.318 1.00 26.05 C -ATOM 4072 CD1 ILE B 138 22.677 62.086 8.928 1.00 30.57 C -ATOM 4073 H ILE B 138 19.931 62.819 10.405 1.00 0.00 H -ATOM 4074 N TYR B 139 17.244 60.370 8.629 1.00 34.85 N -ATOM 4075 CA TYR B 139 16.159 59.450 8.977 1.00 35.96 C -ATOM 4076 C TYR B 139 16.260 58.217 8.079 1.00 39.67 C -ATOM 4077 O TYR B 139 16.923 58.253 7.038 1.00 41.94 O -ATOM 4078 CB TYR B 139 14.798 60.107 8.760 1.00 27.81 C -ATOM 4079 CG TYR B 139 14.399 61.133 9.815 1.00 20.41 C -ATOM 4080 CD1 TYR B 139 14.592 60.850 11.161 1.00 16.40 C -ATOM 4081 CD2 TYR B 139 13.678 62.251 9.418 1.00 15.38 C -ATOM 4082 CE1 TYR B 139 13.974 61.631 12.113 1.00 18.33 C -ATOM 4083 CE2 TYR B 139 13.063 63.038 10.374 1.00 16.56 C -ATOM 4084 CZ TYR B 139 13.202 62.716 11.719 1.00 17.93 C -ATOM 4085 OH TYR B 139 12.560 63.462 12.698 1.00 17.33 O -ATOM 4086 H TYR B 139 17.456 60.437 7.679 1.00 0.00 H -ATOM 4087 HH TYR B 139 11.728 63.798 12.337 1.00 0.00 H -ATOM 4088 N ARG B 140 15.651 57.092 8.447 1.00 45.19 N -ATOM 4089 CA ARG B 140 15.668 55.891 7.623 1.00 47.63 C -ATOM 4090 C ARG B 140 14.239 55.729 7.198 1.00 47.57 C -ATOM 4091 O ARG B 140 13.334 55.752 8.033 1.00 49.43 O -ATOM 4092 CB ARG B 140 16.103 54.678 8.424 1.00 50.68 C -ATOM 4093 CG ARG B 140 15.901 53.327 7.740 1.00 56.41 C -ATOM 4094 CD ARG B 140 16.888 52.266 8.231 1.00 60.67 C -ATOM 4095 NE ARG B 140 17.241 52.401 9.645 1.00 65.72 N -ATOM 4096 CZ ARG B 140 16.912 51.506 10.600 1.00 67.77 C -ATOM 4097 NH1 ARG B 140 16.194 50.401 10.293 1.00 68.26 N -ATOM 4098 NH2 ARG B 140 17.296 51.758 11.872 1.00 66.74 N -ATOM 4099 H ARG B 140 15.040 57.109 9.212 1.00 0.00 H -ATOM 4100 HE ARG B 140 17.760 53.205 9.873 1.00 0.00 H -ATOM 4101 HH11 ARG B 140 15.906 50.237 9.345 1.00 0.00 H -ATOM 4102 HH12 ARG B 140 15.953 49.699 10.971 1.00 0.00 H -ATOM 4103 HH21 ARG B 140 17.805 52.593 12.104 1.00 0.00 H -ATOM 4104 HH22 ARG B 140 17.105 51.124 12.624 1.00 0.00 H -ATOM 4105 N LYS B 141 14.045 55.591 5.901 1.00 49.09 N -ATOM 4106 CA LYS B 141 12.729 55.398 5.317 1.00 48.22 C -ATOM 4107 C LYS B 141 12.264 54.030 5.829 1.00 50.23 C -ATOM 4108 O LYS B 141 12.908 52.986 5.631 1.00 50.06 O -ATOM 4109 CB LYS B 141 12.910 55.437 3.811 1.00 47.15 C -ATOM 4110 CG LYS B 141 11.752 55.804 2.915 1.00 43.09 C -ATOM 4111 CD LYS B 141 10.625 54.806 2.980 1.00 39.32 C -ATOM 4112 CE LYS B 141 9.707 55.201 1.876 1.00 37.44 C -ATOM 4113 NZ LYS B 141 8.323 55.184 2.277 1.00 41.44 N -ATOM 4114 H LYS B 141 14.822 55.504 5.309 1.00 0.00 H -ATOM 4115 HZ1 LYS B 141 8.062 55.829 3.060 1.00 0.00 H -ATOM 4116 HZ2 LYS B 141 7.712 55.508 1.508 1.00 0.00 H -ATOM 4117 HZ3 LYS B 141 8.041 54.213 2.526 1.00 0.00 H -ATOM 4118 N ASN B 142 11.151 54.114 6.572 1.00 50.91 N -ATOM 4119 CA ASN B 142 10.597 52.955 7.259 1.00 49.75 C -ATOM 4120 C ASN B 142 9.487 52.205 6.561 1.00 52.91 C -ATOM 4121 O ASN B 142 9.661 51.096 6.052 1.00 50.17 O -ATOM 4122 CB ASN B 142 10.118 53.390 8.643 1.00 43.83 C -ATOM 4123 CG ASN B 142 11.176 53.269 9.720 1.00 39.91 C -ATOM 4124 OD1 ASN B 142 10.940 53.718 10.834 1.00 36.74 O -ATOM 4125 ND2 ASN B 142 12.360 52.682 9.522 1.00 38.23 N -ATOM 4126 H ASN B 142 10.754 54.998 6.711 1.00 0.00 H -ATOM 4127 HD21 ASN B 142 12.941 52.680 10.303 1.00 0.00 H -ATOM 4128 HD22 ASN B 142 12.585 52.311 8.645 1.00 0.00 H -ATOM 4129 N SER B 143 8.313 52.820 6.552 1.00 58.65 N -ATOM 4130 CA SER B 143 7.172 52.239 5.885 1.00 63.57 C -ATOM 4131 C SER B 143 7.589 52.169 4.409 1.00 67.26 C -ATOM 4132 O SER B 143 8.160 53.131 3.882 1.00 69.91 O -ATOM 4133 CB SER B 143 5.993 53.167 6.163 1.00 63.43 C -ATOM 4134 OG SER B 143 5.814 53.434 7.564 1.00 65.41 O -ATOM 4135 H SER B 143 8.189 53.696 6.965 1.00 0.00 H -ATOM 4136 HG SER B 143 5.382 54.324 7.600 1.00 0.00 H -ATOM 4137 N THR B 144 7.354 51.009 3.787 1.00 71.47 N -ATOM 4138 CA THR B 144 7.794 50.617 2.461 1.00 72.73 C -ATOM 4139 C THR B 144 7.576 51.537 1.245 1.00 74.31 C -ATOM 4140 O THR B 144 7.797 52.759 1.283 1.00 72.63 O -ATOM 4141 CB THR B 144 7.191 49.136 2.213 1.00 73.19 C -ATOM 4142 OG1 THR B 144 5.979 48.968 2.957 1.00 73.72 O -ATOM 4143 CG2 THR B 144 8.160 48.026 2.629 1.00 72.62 C -ATOM 4144 H THR B 144 6.793 50.342 4.225 1.00 0.00 H -ATOM 4145 HG1 THR B 144 5.701 48.056 2.709 1.00 0.00 H -ATOM 4146 N ASP B 145 7.001 50.986 0.195 1.00 75.90 N -ATOM 4147 CA ASP B 145 7.044 51.481 -1.165 1.00 77.41 C -ATOM 4148 C ASP B 145 6.008 52.545 -1.473 1.00 75.08 C -ATOM 4149 O ASP B 145 5.484 52.637 -2.584 1.00 73.79 O -ATOM 4150 CB ASP B 145 6.907 50.224 -2.101 1.00 81.69 C -ATOM 4151 CG ASP B 145 6.972 48.847 -1.402 1.00 84.89 C -ATOM 4152 OD1 ASP B 145 5.987 48.459 -0.766 1.00 85.87 O -ATOM 4153 OD2 ASP B 145 8.021 48.201 -1.379 1.00 87.18 O -ATOM 4154 H ASP B 145 6.408 50.209 0.301 1.00 0.00 H -ATOM 4155 N GLU B 146 5.842 53.458 -0.512 1.00 72.99 N -ATOM 4156 CA GLU B 146 4.887 54.562 -0.499 1.00 73.18 C -ATOM 4157 C GLU B 146 4.665 55.334 -1.832 1.00 68.08 C -ATOM 4158 O GLU B 146 3.547 55.839 -2.003 1.00 67.97 O -ATOM 4159 CB GLU B 146 5.390 55.423 0.697 1.00 75.32 C -ATOM 4160 CG GLU B 146 4.768 56.724 1.244 1.00 78.96 C -ATOM 4161 CD GLU B 146 5.640 57.526 2.230 1.00 81.31 C -ATOM 4162 OE1 GLU B 146 6.632 57.023 2.768 1.00 83.60 O -ATOM 4163 OE2 GLU B 146 5.417 58.723 2.407 1.00 81.13 O -ATOM 4164 H GLU B 146 6.438 53.393 0.244 1.00 0.00 H -ATOM 4165 N PRO B 147 5.558 55.460 -2.839 1.00 63.80 N -ATOM 4166 CA PRO B 147 6.997 55.299 -2.780 1.00 62.44 C -ATOM 4167 C PRO B 147 7.695 55.837 -1.562 1.00 58.70 C -ATOM 4168 O PRO B 147 8.270 55.015 -0.843 1.00 59.14 O -ATOM 4169 CB PRO B 147 7.452 55.903 -4.084 1.00 61.18 C -ATOM 4170 CG PRO B 147 6.487 55.198 -5.000 1.00 61.24 C -ATOM 4171 CD PRO B 147 5.176 55.399 -4.248 1.00 62.24 C -ATOM 4172 N SER B 148 7.558 57.099 -1.191 1.00 55.17 N -ATOM 4173 CA SER B 148 8.324 57.629 -0.082 1.00 53.96 C -ATOM 4174 C SER B 148 7.960 58.969 0.585 1.00 53.96 C -ATOM 4175 O SER B 148 8.389 59.301 1.706 1.00 52.78 O -ATOM 4176 CB SER B 148 9.783 57.640 -0.581 1.00 53.62 C -ATOM 4177 OG SER B 148 9.973 57.643 -2.005 1.00 52.81 O -ATOM 4178 H SER B 148 6.942 57.683 -1.694 1.00 0.00 H -ATOM 4179 HG SER B 148 9.769 58.572 -2.240 1.00 0.00 H -ATOM 4180 N GLU B 149 6.960 59.593 -0.007 1.00 51.41 N -ATOM 4181 CA GLU B 149 6.728 61.014 0.123 1.00 52.70 C -ATOM 4182 C GLU B 149 6.530 61.900 1.372 1.00 50.58 C -ATOM 4183 O GLU B 149 6.370 63.098 1.132 1.00 50.80 O -ATOM 4184 CB GLU B 149 5.595 61.271 -0.905 1.00 54.49 C -ATOM 4185 CG GLU B 149 5.979 61.032 -2.388 1.00 55.17 C -ATOM 4186 CD GLU B 149 6.307 59.590 -2.753 1.00 58.99 C -ATOM 4187 OE1 GLU B 149 5.405 58.765 -2.712 1.00 62.53 O -ATOM 4188 OE2 GLU B 149 7.473 59.226 -2.965 1.00 58.81 O -ATOM 4189 H GLU B 149 6.284 59.062 -0.479 1.00 0.00 H -ATOM 4190 N LYS B 150 6.539 61.561 2.669 1.00 45.34 N -ATOM 4191 CA LYS B 150 6.487 62.525 3.796 1.00 43.25 C -ATOM 4192 C LYS B 150 6.213 61.734 5.056 1.00 47.18 C -ATOM 4193 O LYS B 150 6.629 62.151 6.134 1.00 46.80 O -ATOM 4194 CB LYS B 150 5.361 63.621 3.786 1.00 42.59 C -ATOM 4195 CG LYS B 150 5.684 65.084 3.334 1.00 42.11 C -ATOM 4196 CD LYS B 150 4.493 66.109 3.468 1.00 43.59 C -ATOM 4197 CE LYS B 150 4.712 67.627 3.104 1.00 43.87 C -ATOM 4198 NZ LYS B 150 3.839 68.603 3.793 1.00 39.57 N -ATOM 4199 H LYS B 150 6.587 60.587 2.839 1.00 0.00 H -ATOM 4200 HZ1 LYS B 150 2.829 68.419 3.652 1.00 0.00 H -ATOM 4201 HZ2 LYS B 150 3.983 68.662 4.830 1.00 0.00 H -ATOM 4202 HZ3 LYS B 150 4.034 69.585 3.494 1.00 0.00 H -ATOM 4203 N ASP B 151 5.514 60.593 4.941 1.00 54.26 N -ATOM 4204 CA ASP B 151 5.238 59.665 6.041 1.00 57.06 C -ATOM 4205 C ASP B 151 6.630 59.246 6.473 1.00 55.47 C -ATOM 4206 O ASP B 151 7.070 59.654 7.547 1.00 53.96 O -ATOM 4207 CB ASP B 151 4.415 58.420 5.556 1.00 66.19 C -ATOM 4208 CG ASP B 151 4.768 57.033 6.162 1.00 70.57 C -ATOM 4209 OD1 ASP B 151 5.719 56.371 5.700 1.00 71.97 O -ATOM 4210 OD2 ASP B 151 4.092 56.595 7.103 1.00 73.47 O -ATOM 4211 H ASP B 151 5.235 60.278 4.051 1.00 0.00 H -ATOM 4212 N ALA B 152 7.387 58.610 5.563 1.00 50.97 N -ATOM 4213 CA ALA B 152 8.764 58.240 5.806 1.00 46.40 C -ATOM 4214 C ALA B 152 9.662 59.349 6.415 1.00 45.88 C -ATOM 4215 O ALA B 152 10.710 59.032 6.992 1.00 43.62 O -ATOM 4216 CB ALA B 152 9.311 57.777 4.486 1.00 40.18 C -ATOM 4217 H ALA B 152 6.903 58.235 4.786 1.00 0.00 H -ATOM 4218 N LEU B 153 9.251 60.638 6.333 1.00 45.49 N -ATOM 4219 CA LEU B 153 9.943 61.817 6.854 1.00 44.49 C -ATOM 4220 C LEU B 153 9.500 62.379 8.204 1.00 44.62 C -ATOM 4221 O LEU B 153 10.191 63.197 8.812 1.00 45.68 O -ATOM 4222 CB LEU B 153 9.835 62.906 5.812 1.00 40.76 C -ATOM 4223 CG LEU B 153 9.706 64.386 6.156 1.00 40.89 C -ATOM 4224 CD1 LEU B 153 10.004 65.174 4.905 1.00 42.92 C -ATOM 4225 CD2 LEU B 153 8.299 64.743 6.630 1.00 42.94 C -ATOM 4226 H LEU B 153 8.365 60.790 5.957 1.00 0.00 H -ATOM 4227 N GLN B 154 8.335 62.053 8.712 1.00 44.89 N -ATOM 4228 CA GLN B 154 7.877 62.671 9.937 1.00 44.68 C -ATOM 4229 C GLN B 154 8.004 61.871 11.258 1.00 42.19 C -ATOM 4230 O GLN B 154 7.135 62.001 12.130 1.00 45.10 O -ATOM 4231 CB GLN B 154 6.428 63.132 9.598 1.00 47.66 C -ATOM 4232 CG GLN B 154 5.473 62.046 9.077 1.00 51.49 C -ATOM 4233 CD GLN B 154 5.326 60.884 10.061 1.00 54.14 C -ATOM 4234 OE1 GLN B 154 6.015 59.861 10.040 1.00 52.56 O -ATOM 4235 NE2 GLN B 154 4.506 61.081 11.077 1.00 55.20 N -ATOM 4236 H GLN B 154 7.812 61.328 8.302 1.00 0.00 H -ATOM 4237 HE21 GLN B 154 4.413 60.348 11.713 1.00 0.00 H -ATOM 4238 HE22 GLN B 154 4.070 61.954 11.152 1.00 0.00 H -ATOM 4239 N PRO B 155 8.978 61.002 11.545 1.00 39.81 N -ATOM 4240 CA PRO B 155 9.327 60.601 12.920 1.00 36.56 C -ATOM 4241 C PRO B 155 9.662 61.727 13.918 1.00 33.84 C -ATOM 4242 O PRO B 155 9.709 62.903 13.525 1.00 33.16 O -ATOM 4243 CB PRO B 155 10.482 59.638 12.673 1.00 37.11 C -ATOM 4244 CG PRO B 155 10.242 58.970 11.336 1.00 32.65 C -ATOM 4245 CD PRO B 155 9.686 60.153 10.571 1.00 38.21 C -ATOM 4246 N GLY B 156 9.933 61.367 15.192 1.00 30.44 N -ATOM 4247 CA GLY B 156 10.447 62.317 16.192 1.00 31.17 C -ATOM 4248 C GLY B 156 11.893 61.929 16.540 1.00 33.46 C -ATOM 4249 O GLY B 156 12.802 61.993 15.712 1.00 35.52 O -ATOM 4250 H GLY B 156 9.766 60.446 15.468 1.00 0.00 H -ATOM 4251 N ARG B 157 12.119 61.391 17.748 1.00 35.14 N -ATOM 4252 CA ARG B 157 13.362 60.818 18.315 1.00 31.96 C -ATOM 4253 C ARG B 157 13.918 59.640 17.529 1.00 32.34 C -ATOM 4254 O ARG B 157 14.716 58.849 18.023 1.00 34.53 O -ATOM 4255 CB ARG B 157 13.044 60.397 19.782 1.00 30.32 C -ATOM 4256 CG ARG B 157 13.809 59.399 20.656 1.00 25.46 C -ATOM 4257 CD ARG B 157 14.422 60.048 21.899 1.00 30.94 C -ATOM 4258 NE ARG B 157 13.472 60.735 22.790 1.00 32.39 N -ATOM 4259 CZ ARG B 157 13.828 61.374 23.931 1.00 31.22 C -ATOM 4260 NH1 ARG B 157 15.079 61.367 24.366 1.00 28.14 N -ATOM 4261 NH2 ARG B 157 12.909 61.987 24.683 1.00 31.98 N -ATOM 4262 H ARG B 157 11.362 61.487 18.368 1.00 0.00 H -ATOM 4263 HE ARG B 157 12.508 60.735 22.554 1.00 0.00 H -ATOM 4264 HH11 ARG B 157 15.860 61.012 23.836 1.00 0.00 H -ATOM 4265 HH12 ARG B 157 15.421 62.027 25.054 1.00 0.00 H -ATOM 4266 HH21 ARG B 157 11.917 61.950 24.423 1.00 0.00 H -ATOM 4267 HH22 ARG B 157 13.136 62.504 25.503 1.00 0.00 H -ATOM 4268 N ASN B 158 13.571 59.499 16.270 1.00 32.25 N -ATOM 4269 CA ASN B 158 13.980 58.355 15.508 1.00 35.50 C -ATOM 4270 C ASN B 158 15.164 58.603 14.599 1.00 36.68 C -ATOM 4271 O ASN B 158 15.450 57.762 13.731 1.00 38.20 O -ATOM 4272 CB ASN B 158 12.815 57.910 14.693 1.00 39.57 C -ATOM 4273 CG ASN B 158 12.313 56.547 15.093 1.00 41.66 C -ATOM 4274 OD1 ASN B 158 11.426 56.419 15.936 1.00 41.04 O -ATOM 4275 ND2 ASN B 158 12.871 55.513 14.485 1.00 43.18 N -ATOM 4276 H ASN B 158 13.134 60.210 15.778 1.00 0.00 H -ATOM 4277 HD21 ASN B 158 12.502 54.628 14.671 1.00 0.00 H -ATOM 4278 HD22 ASN B 158 13.602 55.698 13.856 1.00 0.00 H -ATOM 4279 N LEU B 159 15.784 59.791 14.717 1.00 31.97 N -ATOM 4280 CA LEU B 159 16.942 60.160 13.915 1.00 26.52 C -ATOM 4281 C LEU B 159 18.039 59.122 13.969 1.00 24.26 C -ATOM 4282 O LEU B 159 18.405 58.668 15.053 1.00 22.17 O -ATOM 4283 CB LEU B 159 17.509 61.458 14.406 1.00 23.98 C -ATOM 4284 CG LEU B 159 16.727 62.681 14.067 1.00 19.53 C -ATOM 4285 CD1 LEU B 159 16.744 63.661 15.221 1.00 22.55 C -ATOM 4286 CD2 LEU B 159 17.307 63.250 12.799 1.00 19.81 C -ATOM 4287 H LEU B 159 15.464 60.424 15.385 1.00 0.00 H -ATOM 4288 N VAL B 160 18.575 58.743 12.812 1.00 23.03 N -ATOM 4289 CA VAL B 160 19.657 57.758 12.813 1.00 25.57 C -ATOM 4290 C VAL B 160 20.982 58.382 13.286 1.00 21.01 C -ATOM 4291 O VAL B 160 21.712 57.883 14.150 1.00 18.20 O -ATOM 4292 CB VAL B 160 19.810 57.108 11.375 1.00 23.79 C -ATOM 4293 CG1 VAL B 160 18.481 56.446 11.031 1.00 25.18 C -ATOM 4294 CG2 VAL B 160 20.176 58.100 10.296 1.00 23.54 C -ATOM 4295 H VAL B 160 18.257 59.167 11.988 1.00 0.00 H -ATOM 4296 N ALA B 161 21.235 59.551 12.734 1.00 23.12 N -ATOM 4297 CA ALA B 161 22.402 60.355 13.006 1.00 28.65 C -ATOM 4298 C ALA B 161 22.006 61.761 12.599 1.00 27.88 C -ATOM 4299 O ALA B 161 21.232 61.914 11.646 1.00 29.91 O -ATOM 4300 CB ALA B 161 23.584 59.953 12.146 1.00 25.37 C -ATOM 4301 H ALA B 161 20.580 59.938 12.118 1.00 0.00 H -ATOM 4302 N ALA B 162 22.475 62.797 13.268 1.00 23.63 N -ATOM 4303 CA ALA B 162 22.152 64.150 12.877 1.00 22.96 C -ATOM 4304 C ALA B 162 23.383 65.033 13.136 1.00 22.08 C -ATOM 4305 O ALA B 162 24.442 64.482 13.433 1.00 23.76 O -ATOM 4306 CB ALA B 162 20.948 64.535 13.711 1.00 19.07 C -ATOM 4307 H ALA B 162 23.151 62.676 13.964 1.00 0.00 H -ATOM 4308 N GLY B 163 23.363 66.361 12.993 1.00 17.04 N -ATOM 4309 CA GLY B 163 24.485 67.200 13.382 1.00 10.72 C -ATOM 4310 C GLY B 163 24.597 68.451 12.528 1.00 8.95 C -ATOM 4311 O GLY B 163 23.773 68.741 11.662 1.00 7.26 O -ATOM 4312 H GLY B 163 22.627 66.776 12.492 1.00 0.00 H -ATOM 4313 N TYR B 164 25.670 69.193 12.677 1.00 7.92 N -ATOM 4314 CA TYR B 164 25.795 70.450 11.988 1.00 10.29 C -ATOM 4315 C TYR B 164 27.205 70.813 11.534 1.00 13.49 C -ATOM 4316 O TYR B 164 28.224 70.398 12.110 1.00 18.16 O -ATOM 4317 CB TYR B 164 25.258 71.524 12.901 1.00 11.03 C -ATOM 4318 CG TYR B 164 25.925 71.625 14.276 1.00 10.84 C -ATOM 4319 CD1 TYR B 164 25.490 70.905 15.389 1.00 7.12 C -ATOM 4320 CD2 TYR B 164 27.017 72.454 14.359 1.00 9.61 C -ATOM 4321 CE1 TYR B 164 26.223 70.939 16.554 1.00 4.78 C -ATOM 4322 CE2 TYR B 164 27.750 72.482 15.510 1.00 10.85 C -ATOM 4323 CZ TYR B 164 27.386 71.680 16.563 1.00 10.02 C -ATOM 4324 OH TYR B 164 28.303 71.669 17.603 1.00 13.75 O -ATOM 4325 H TYR B 164 26.458 68.823 13.129 1.00 0.00 H -ATOM 4326 HH TYR B 164 28.084 72.467 18.109 1.00 0.00 H -ATOM 4327 N ALA B 165 27.246 71.641 10.508 1.00 10.37 N -ATOM 4328 CA ALA B 165 28.471 72.203 10.031 1.00 10.06 C -ATOM 4329 C ALA B 165 28.549 73.625 10.549 1.00 12.24 C -ATOM 4330 O ALA B 165 27.644 74.406 10.271 1.00 13.42 O -ATOM 4331 CB ALA B 165 28.427 72.227 8.548 1.00 14.38 C -ATOM 4332 H ALA B 165 26.396 71.909 10.102 1.00 0.00 H -ATOM 4333 N LEU B 166 29.554 74.011 11.317 1.00 9.31 N -ATOM 4334 CA LEU B 166 29.723 75.397 11.766 1.00 12.28 C -ATOM 4335 C LEU B 166 30.798 76.037 10.859 1.00 14.77 C -ATOM 4336 O LEU B 166 31.951 75.600 10.879 1.00 16.89 O -ATOM 4337 CB LEU B 166 30.135 75.323 13.250 1.00 8.43 C -ATOM 4338 CG LEU B 166 30.536 76.414 14.249 1.00 7.02 C -ATOM 4339 CD1 LEU B 166 31.539 77.344 13.641 1.00 8.79 C -ATOM 4340 CD2 LEU B 166 29.380 77.278 14.629 1.00 5.32 C -ATOM 4341 H LEU B 166 30.232 73.350 11.564 1.00 0.00 H -ATOM 4342 N TYR B 167 30.530 77.024 10.010 1.00 16.93 N -ATOM 4343 CA TYR B 167 31.541 77.724 9.209 1.00 16.18 C -ATOM 4344 C TYR B 167 31.962 78.953 10.023 1.00 16.00 C -ATOM 4345 O TYR B 167 31.326 80.014 9.968 1.00 14.85 O -ATOM 4346 CB TYR B 167 30.978 78.215 7.874 1.00 15.02 C -ATOM 4347 CG TYR B 167 30.165 77.171 7.131 1.00 20.44 C -ATOM 4348 CD1 TYR B 167 30.823 76.095 6.597 1.00 20.14 C -ATOM 4349 CD2 TYR B 167 28.785 77.299 6.987 1.00 23.76 C -ATOM 4350 CE1 TYR B 167 30.106 75.141 5.911 1.00 24.94 C -ATOM 4351 CE2 TYR B 167 28.058 76.336 6.303 1.00 23.16 C -ATOM 4352 CZ TYR B 167 28.737 75.250 5.775 1.00 23.49 C -ATOM 4353 OH TYR B 167 28.081 74.228 5.115 1.00 23.05 O -ATOM 4354 H TYR B 167 29.610 77.335 9.970 1.00 0.00 H -ATOM 4355 HH TYR B 167 27.122 74.365 5.147 1.00 0.00 H -ATOM 4356 N GLY B 168 32.992 78.841 10.848 1.00 14.48 N -ATOM 4357 CA GLY B 168 33.425 79.961 11.653 1.00 17.68 C -ATOM 4358 C GLY B 168 34.867 80.286 11.352 1.00 18.77 C -ATOM 4359 O GLY B 168 35.258 80.383 10.172 1.00 22.17 O -ATOM 4360 H GLY B 168 33.433 77.974 10.934 1.00 0.00 H -ATOM 4361 N SER B 169 35.644 80.433 12.444 1.00 15.98 N -ATOM 4362 CA SER B 169 37.080 80.640 12.425 1.00 13.24 C -ATOM 4363 C SER B 169 37.646 79.564 11.510 1.00 14.66 C -ATOM 4364 O SER B 169 38.513 79.785 10.653 1.00 15.92 O -ATOM 4365 CB SER B 169 37.650 80.484 13.827 1.00 12.31 C -ATOM 4366 OG SER B 169 37.100 81.336 14.826 1.00 17.74 O -ATOM 4367 H SER B 169 35.208 80.450 13.319 1.00 0.00 H -ATOM 4368 HG SER B 169 36.173 81.154 15.010 1.00 0.00 H -ATOM 4369 N ALA B 170 37.028 78.389 11.652 1.00 13.92 N -ATOM 4370 CA ALA B 170 37.303 77.228 10.839 1.00 13.52 C -ATOM 4371 C ALA B 170 35.947 76.518 10.644 1.00 12.67 C -ATOM 4372 O ALA B 170 34.948 76.927 11.251 1.00 12.56 O -ATOM 4373 CB ALA B 170 38.294 76.357 11.589 1.00 11.81 C -ATOM 4374 H ALA B 170 36.284 78.300 12.283 1.00 0.00 H -ATOM 4375 N THR B 171 35.870 75.493 9.807 1.00 9.96 N -ATOM 4376 CA THR B 171 34.641 74.782 9.523 1.00 5.60 C -ATOM 4377 C THR B 171 34.641 73.592 10.438 1.00 4.33 C -ATOM 4378 O THR B 171 35.600 72.830 10.325 1.00 11.55 O -ATOM 4379 CB THR B 171 34.722 74.411 8.070 1.00 6.46 C -ATOM 4380 OG1 THR B 171 34.995 75.648 7.364 1.00 2.00 O -ATOM 4381 CG2 THR B 171 33.519 73.589 7.657 1.00 2.00 C -ATOM 4382 H THR B 171 36.683 75.187 9.360 1.00 0.00 H -ATOM 4383 HG1 THR B 171 35.039 75.399 6.426 1.00 0.00 H -ATOM 4384 N MET B 172 33.680 73.366 11.319 1.00 2.81 N -ATOM 4385 CA MET B 172 33.693 72.242 12.248 1.00 2.00 C -ATOM 4386 C MET B 172 32.542 71.338 11.882 1.00 2.76 C -ATOM 4387 O MET B 172 31.425 71.846 11.757 1.00 9.20 O -ATOM 4388 CB MET B 172 33.500 72.773 13.643 1.00 5.55 C -ATOM 4389 CG MET B 172 33.288 71.795 14.782 1.00 10.28 C -ATOM 4390 SD MET B 172 34.915 71.152 15.195 1.00 17.59 S -ATOM 4391 CE MET B 172 35.247 72.105 16.667 1.00 18.00 C -ATOM 4392 H MET B 172 32.908 73.970 11.333 1.00 0.00 H -ATOM 4393 N LEU B 173 32.681 70.047 11.658 1.00 2.00 N -ATOM 4394 CA LEU B 173 31.503 69.255 11.374 1.00 4.29 C -ATOM 4395 C LEU B 173 31.268 68.446 12.613 1.00 6.41 C -ATOM 4396 O LEU B 173 32.133 67.628 12.920 1.00 10.13 O -ATOM 4397 CB LEU B 173 31.693 68.287 10.218 1.00 6.44 C -ATOM 4398 CG LEU B 173 30.475 67.637 9.534 1.00 8.10 C -ATOM 4399 CD1 LEU B 173 30.898 67.164 8.156 1.00 9.21 C -ATOM 4400 CD2 LEU B 173 29.952 66.434 10.315 1.00 12.89 C -ATOM 4401 H LEU B 173 33.545 69.612 11.810 1.00 0.00 H -ATOM 4402 N VAL B 174 30.191 68.662 13.360 1.00 6.82 N -ATOM 4403 CA VAL B 174 29.852 67.789 14.467 1.00 6.20 C -ATOM 4404 C VAL B 174 28.847 66.766 13.923 1.00 10.80 C -ATOM 4405 O VAL B 174 27.823 67.141 13.343 1.00 13.50 O -ATOM 4406 CB VAL B 174 29.194 68.549 15.596 1.00 6.22 C -ATOM 4407 CG1 VAL B 174 28.980 67.593 16.740 1.00 6.13 C -ATOM 4408 CG2 VAL B 174 30.083 69.642 16.109 1.00 5.91 C -ATOM 4409 H VAL B 174 29.564 69.372 13.114 1.00 0.00 H -ATOM 4410 N LEU B 175 29.138 65.474 14.079 1.00 12.00 N -ATOM 4411 CA LEU B 175 28.283 64.347 13.734 1.00 7.20 C -ATOM 4412 C LEU B 175 27.722 63.742 15.020 1.00 9.01 C -ATOM 4413 O LEU B 175 28.458 63.389 15.936 1.00 9.72 O -ATOM 4414 CB LEU B 175 29.117 63.341 13.012 1.00 5.52 C -ATOM 4415 CG LEU B 175 28.646 61.928 12.863 1.00 3.85 C -ATOM 4416 CD1 LEU B 175 27.403 61.957 12.035 1.00 5.21 C -ATOM 4417 CD2 LEU B 175 29.730 61.059 12.212 1.00 2.00 C -ATOM 4418 H LEU B 175 29.981 65.267 14.542 1.00 0.00 H -ATOM 4419 N ALA B 176 26.422 63.639 15.177 1.00 15.26 N -ATOM 4420 CA ALA B 176 25.805 63.055 16.348 1.00 15.03 C -ATOM 4421 C ALA B 176 25.263 61.749 15.813 1.00 19.14 C -ATOM 4422 O ALA B 176 24.460 61.718 14.890 1.00 21.87 O -ATOM 4423 CB ALA B 176 24.691 63.925 16.797 1.00 12.88 C -ATOM 4424 H ALA B 176 25.849 63.901 14.435 1.00 0.00 H -ATOM 4425 N MET B 177 25.742 60.644 16.317 1.00 25.79 N -ATOM 4426 CA MET B 177 25.370 59.313 15.856 1.00 26.38 C -ATOM 4427 C MET B 177 24.726 58.577 17.043 1.00 29.00 C -ATOM 4428 O MET B 177 24.650 58.989 18.217 1.00 27.56 O -ATOM 4429 CB MET B 177 26.638 58.552 15.420 1.00 25.92 C -ATOM 4430 CG MET B 177 26.544 57.649 14.213 1.00 25.46 C -ATOM 4431 SD MET B 177 26.676 58.546 12.647 1.00 24.15 S -ATOM 4432 CE MET B 177 27.384 57.243 11.680 1.00 19.37 C -ATOM 4433 H MET B 177 26.377 60.712 17.064 1.00 0.00 H -ATOM 4434 N VAL B 178 24.348 57.374 16.678 1.00 27.16 N -ATOM 4435 CA VAL B 178 23.914 56.401 17.636 1.00 31.58 C -ATOM 4436 C VAL B 178 24.949 56.333 18.787 1.00 34.42 C -ATOM 4437 O VAL B 178 24.599 56.630 19.942 1.00 33.78 O -ATOM 4438 CB VAL B 178 23.782 55.062 16.866 1.00 33.03 C -ATOM 4439 CG1 VAL B 178 23.327 54.004 17.867 1.00 31.09 C -ATOM 4440 CG2 VAL B 178 22.835 55.203 15.645 1.00 31.78 C -ATOM 4441 H VAL B 178 24.220 57.215 15.725 1.00 0.00 H -ATOM 4442 N ASN B 179 26.238 56.068 18.473 1.00 36.10 N -ATOM 4443 CA ASN B 179 27.319 55.911 19.461 1.00 35.91 C -ATOM 4444 C ASN B 179 27.696 57.142 20.301 1.00 35.02 C -ATOM 4445 O ASN B 179 28.465 57.054 21.268 1.00 33.98 O -ATOM 4446 CB ASN B 179 28.627 55.380 18.762 1.00 42.40 C -ATOM 4447 CG ASN B 179 29.606 56.300 17.973 1.00 45.48 C -ATOM 4448 OD1 ASN B 179 30.685 56.718 18.434 1.00 40.28 O -ATOM 4449 ND2 ASN B 179 29.362 56.586 16.695 1.00 46.13 N -ATOM 4450 H ASN B 179 26.459 55.986 17.530 1.00 0.00 H -ATOM 4451 HD21 ASN B 179 29.970 57.231 16.263 1.00 0.00 H -ATOM 4452 HD22 ASN B 179 28.610 56.178 16.236 1.00 0.00 H -ATOM 4453 N GLY B 180 27.155 58.315 19.986 1.00 32.59 N -ATOM 4454 CA GLY B 180 27.537 59.507 20.698 1.00 30.25 C -ATOM 4455 C GLY B 180 28.019 60.559 19.708 1.00 31.52 C -ATOM 4456 O GLY B 180 27.900 60.384 18.482 1.00 29.29 O -ATOM 4457 H GLY B 180 26.494 58.410 19.269 1.00 0.00 H -ATOM 4458 N VAL B 181 28.602 61.634 20.258 1.00 27.56 N -ATOM 4459 CA VAL B 181 28.988 62.822 19.511 1.00 21.11 C -ATOM 4460 C VAL B 181 30.505 62.934 19.386 1.00 18.74 C -ATOM 4461 O VAL B 181 31.244 62.723 20.379 1.00 12.79 O -ATOM 4462 CB VAL B 181 28.371 64.070 20.257 1.00 21.97 C -ATOM 4463 CG1 VAL B 181 28.670 65.353 19.488 1.00 16.62 C -ATOM 4464 CG2 VAL B 181 26.853 63.873 20.444 1.00 19.63 C -ATOM 4465 H VAL B 181 28.852 61.602 21.198 1.00 0.00 H -ATOM 4466 N ASN B 182 30.944 63.247 18.165 1.00 17.13 N -ATOM 4467 CA ASN B 182 32.343 63.517 17.907 1.00 21.81 C -ATOM 4468 C ASN B 182 32.410 64.748 17.030 1.00 19.41 C -ATOM 4469 O ASN B 182 31.424 65.102 16.372 1.00 20.28 O -ATOM 4470 CB ASN B 182 33.065 62.429 17.147 1.00 26.33 C -ATOM 4471 CG ASN B 182 32.271 61.160 16.965 1.00 33.34 C -ATOM 4472 OD1 ASN B 182 31.509 60.994 16.014 1.00 38.41 O -ATOM 4473 ND2 ASN B 182 32.395 60.205 17.869 1.00 32.45 N -ATOM 4474 H ASN B 182 30.308 63.330 17.418 1.00 0.00 H -ATOM 4475 HD21 ASN B 182 31.842 59.409 17.732 1.00 0.00 H -ATOM 4476 HD22 ASN B 182 33.001 60.378 18.600 1.00 0.00 H -ATOM 4477 N CYS B 183 33.552 65.444 17.051 1.00 15.99 N -ATOM 4478 CA CYS B 183 33.773 66.609 16.208 1.00 14.49 C -ATOM 4479 C CYS B 183 34.915 66.421 15.224 1.00 16.44 C -ATOM 4480 O CYS B 183 35.919 65.747 15.502 1.00 15.86 O -ATOM 4481 CB CYS B 183 34.075 67.819 17.038 1.00 12.77 C -ATOM 4482 SG CYS B 183 32.666 68.234 18.099 1.00 25.33 S -ATOM 4483 H CYS B 183 34.280 65.119 17.625 1.00 0.00 H -ATOM 4484 N PHE B 184 34.718 66.988 14.035 1.00 16.49 N -ATOM 4485 CA PHE B 184 35.665 66.930 12.941 1.00 17.20 C -ATOM 4486 C PHE B 184 36.065 68.353 12.575 1.00 19.32 C -ATOM 4487 O PHE B 184 35.366 69.330 12.867 1.00 20.80 O -ATOM 4488 CB PHE B 184 35.019 66.235 11.746 1.00 19.58 C -ATOM 4489 CG PHE B 184 34.490 64.849 12.092 1.00 22.37 C -ATOM 4490 CD1 PHE B 184 35.324 63.753 12.007 1.00 24.18 C -ATOM 4491 CD2 PHE B 184 33.211 64.693 12.596 1.00 23.63 C -ATOM 4492 CE1 PHE B 184 34.897 62.530 12.491 1.00 25.44 C -ATOM 4493 CE2 PHE B 184 32.795 63.470 13.083 1.00 24.38 C -ATOM 4494 CZ PHE B 184 33.643 62.390 13.047 1.00 24.59 C -ATOM 4495 H PHE B 184 33.890 67.487 13.869 1.00 0.00 H -ATOM 4496 N MET B 185 37.203 68.539 11.954 1.00 19.52 N -ATOM 4497 CA MET B 185 37.609 69.876 11.589 1.00 17.29 C -ATOM 4498 C MET B 185 37.961 69.799 10.137 1.00 15.38 C -ATOM 4499 O MET B 185 38.418 68.756 9.686 1.00 18.43 O -ATOM 4500 CB MET B 185 38.838 70.340 12.362 1.00 10.70 C -ATOM 4501 CG MET B 185 39.015 71.833 12.133 1.00 7.64 C -ATOM 4502 SD MET B 185 39.979 72.651 13.413 1.00 10.03 S -ATOM 4503 CE MET B 185 38.807 73.618 14.292 1.00 7.45 C -ATOM 4504 H MET B 185 37.788 67.791 11.721 1.00 0.00 H -ATOM 4505 N LEU B 186 37.688 70.827 9.363 1.00 14.35 N -ATOM 4506 CA LEU B 186 38.155 70.852 8.004 1.00 14.07 C -ATOM 4507 C LEU B 186 39.589 71.329 8.058 1.00 18.86 C -ATOM 4508 O LEU B 186 39.936 72.436 8.510 1.00 19.29 O -ATOM 4509 CB LEU B 186 37.360 71.805 7.186 1.00 9.36 C -ATOM 4510 CG LEU B 186 37.661 71.967 5.733 1.00 6.22 C -ATOM 4511 CD1 LEU B 186 37.635 70.666 4.996 1.00 4.14 C -ATOM 4512 CD2 LEU B 186 36.589 72.880 5.177 1.00 6.22 C -ATOM 4513 H LEU B 186 37.213 71.601 9.730 1.00 0.00 H -ATOM 4514 N ASP B 187 40.388 70.341 7.687 1.00 18.62 N -ATOM 4515 CA ASP B 187 41.804 70.521 7.443 1.00 21.23 C -ATOM 4516 C ASP B 187 41.763 71.214 6.096 1.00 19.58 C -ATOM 4517 O ASP B 187 41.508 70.611 5.031 1.00 15.72 O -ATOM 4518 CB ASP B 187 42.603 69.223 7.238 1.00 21.97 C -ATOM 4519 CG ASP B 187 44.086 69.488 7.216 1.00 18.60 C -ATOM 4520 OD1 ASP B 187 44.560 70.343 6.476 1.00 21.37 O -ATOM 4521 OD2 ASP B 187 44.796 68.927 8.037 1.00 18.78 O -ATOM 4522 H ASP B 187 40.011 69.446 7.610 1.00 0.00 H -ATOM 4523 N PRO B 188 42.002 72.527 6.167 1.00 22.70 N -ATOM 4524 CA PRO B 188 41.883 73.372 5.009 1.00 20.41 C -ATOM 4525 C PRO B 188 42.944 72.965 3.996 1.00 21.38 C -ATOM 4526 O PRO B 188 42.698 73.074 2.800 1.00 20.65 O -ATOM 4527 CB PRO B 188 42.003 74.779 5.618 1.00 20.48 C -ATOM 4528 CG PRO B 188 42.831 74.670 6.881 1.00 18.84 C -ATOM 4529 CD PRO B 188 42.476 73.270 7.352 1.00 22.08 C -ATOM 4530 N ALA B 189 44.082 72.424 4.460 1.00 20.77 N -ATOM 4531 CA ALA B 189 45.165 72.056 3.577 1.00 21.69 C -ATOM 4532 C ALA B 189 44.873 70.734 2.848 1.00 27.35 C -ATOM 4533 O ALA B 189 45.000 70.743 1.614 1.00 29.32 O -ATOM 4534 CB ALA B 189 46.438 71.966 4.421 1.00 22.33 C -ATOM 4535 H ALA B 189 44.145 72.149 5.397 1.00 0.00 H -ATOM 4536 N ILE B 190 44.444 69.592 3.456 1.00 29.36 N -ATOM 4537 CA ILE B 190 44.254 68.370 2.649 1.00 27.68 C -ATOM 4538 C ILE B 190 42.865 68.102 2.065 1.00 26.89 C -ATOM 4539 O ILE B 190 42.697 67.163 1.281 1.00 29.27 O -ATOM 4540 CB ILE B 190 44.716 67.070 3.450 1.00 29.93 C -ATOM 4541 CG1 ILE B 190 43.918 66.778 4.705 1.00 30.21 C -ATOM 4542 CG2 ILE B 190 46.168 67.289 3.878 1.00 28.85 C -ATOM 4543 CD1 ILE B 190 44.167 65.313 5.121 1.00 30.44 C -ATOM 4544 H ILE B 190 44.321 69.577 4.430 1.00 0.00 H -ATOM 4545 N GLY B 191 41.845 68.898 2.402 1.00 27.12 N -ATOM 4546 CA GLY B 191 40.493 68.746 1.868 1.00 24.61 C -ATOM 4547 C GLY B 191 39.653 67.741 2.667 1.00 26.58 C -ATOM 4548 O GLY B 191 38.746 67.088 2.119 1.00 24.88 O -ATOM 4549 H GLY B 191 42.011 69.607 3.061 1.00 0.00 H -ATOM 4550 N GLU B 192 39.882 67.659 3.988 1.00 25.15 N -ATOM 4551 CA GLU B 192 39.252 66.641 4.823 1.00 23.15 C -ATOM 4552 C GLU B 192 38.724 67.093 6.183 1.00 23.30 C -ATOM 4553 O GLU B 192 39.152 68.125 6.703 1.00 27.39 O -ATOM 4554 CB GLU B 192 40.220 65.496 5.098 1.00 25.74 C -ATOM 4555 CG GLU B 192 39.789 64.190 4.442 1.00 30.47 C -ATOM 4556 CD GLU B 192 40.178 64.018 2.985 1.00 32.26 C -ATOM 4557 OE1 GLU B 192 41.317 64.319 2.630 1.00 34.81 O -ATOM 4558 OE2 GLU B 192 39.380 63.555 2.163 1.00 30.70 O -ATOM 4559 H GLU B 192 40.459 68.316 4.431 1.00 0.00 H -ATOM 4560 N PHE B 193 37.754 66.336 6.745 1.00 21.72 N -ATOM 4561 CA PHE B 193 37.223 66.532 8.081 1.00 12.55 C -ATOM 4562 C PHE B 193 37.920 65.534 8.952 1.00 13.28 C -ATOM 4563 O PHE B 193 37.645 64.329 8.939 1.00 14.35 O -ATOM 4564 CB PHE B 193 35.751 66.279 8.119 1.00 12.24 C -ATOM 4565 CG PHE B 193 35.040 67.578 7.812 1.00 10.47 C -ATOM 4566 CD1 PHE B 193 34.979 68.535 8.791 1.00 8.10 C -ATOM 4567 CD2 PHE B 193 34.524 67.799 6.554 1.00 7.80 C -ATOM 4568 CE1 PHE B 193 34.407 69.743 8.492 1.00 6.95 C -ATOM 4569 CE2 PHE B 193 33.937 69.004 6.275 1.00 6.84 C -ATOM 4570 CZ PHE B 193 33.876 69.970 7.242 1.00 7.57 C -ATOM 4571 H PHE B 193 37.426 65.568 6.236 1.00 0.00 H -ATOM 4572 N ILE B 194 38.913 66.051 9.638 1.00 10.08 N -ATOM 4573 CA ILE B 194 39.722 65.213 10.472 1.00 10.82 C -ATOM 4574 C ILE B 194 39.150 65.162 11.875 1.00 9.72 C -ATOM 4575 O ILE B 194 38.564 66.143 12.352 1.00 10.11 O -ATOM 4576 CB ILE B 194 41.128 65.815 10.298 1.00 6.99 C -ATOM 4577 CG1 ILE B 194 41.593 65.387 8.896 1.00 10.41 C -ATOM 4578 CG2 ILE B 194 42.076 65.374 11.373 1.00 5.52 C -ATOM 4579 CD1 ILE B 194 43.035 65.587 8.465 1.00 7.34 C -ATOM 4580 H ILE B 194 39.094 67.010 9.582 1.00 0.00 H -ATOM 4581 N LEU B 195 39.240 64.008 12.519 1.00 7.70 N -ATOM 4582 CA LEU B 195 38.726 63.877 13.857 1.00 9.84 C -ATOM 4583 C LEU B 195 39.361 64.750 14.932 1.00 14.12 C -ATOM 4584 O LEU B 195 40.496 64.473 15.335 1.00 17.87 O -ATOM 4585 CB LEU B 195 38.842 62.443 14.286 1.00 7.42 C -ATOM 4586 CG LEU B 195 38.282 62.053 15.643 1.00 4.79 C -ATOM 4587 CD1 LEU B 195 36.957 62.680 15.981 1.00 4.32 C -ATOM 4588 CD2 LEU B 195 38.050 60.589 15.553 1.00 5.63 C -ATOM 4589 H LEU B 195 39.610 63.232 12.055 1.00 0.00 H -ATOM 4590 N VAL B 196 38.655 65.786 15.428 1.00 15.14 N -ATOM 4591 CA VAL B 196 39.206 66.551 16.527 1.00 14.24 C -ATOM 4592 C VAL B 196 38.788 66.099 17.898 1.00 17.66 C -ATOM 4593 O VAL B 196 39.632 66.208 18.785 1.00 19.74 O -ATOM 4594 CB VAL B 196 38.875 68.029 16.357 1.00 13.00 C -ATOM 4595 CG1 VAL B 196 38.632 68.910 17.606 1.00 10.17 C -ATOM 4596 CG2 VAL B 196 40.185 68.478 15.742 1.00 11.62 C -ATOM 4597 H VAL B 196 37.778 65.991 15.052 1.00 0.00 H -ATOM 4598 N ASP B 197 37.588 65.645 18.202 1.00 21.16 N -ATOM 4599 CA ASP B 197 37.370 65.204 19.567 1.00 29.02 C -ATOM 4600 C ASP B 197 36.569 63.964 19.408 1.00 28.13 C -ATOM 4601 O ASP B 197 35.673 63.915 18.564 1.00 30.25 O -ATOM 4602 CB ASP B 197 36.575 66.187 20.430 1.00 34.05 C -ATOM 4603 CG ASP B 197 36.619 65.838 21.934 1.00 42.57 C -ATOM 4604 OD1 ASP B 197 37.281 64.856 22.347 1.00 45.46 O -ATOM 4605 OD2 ASP B 197 35.948 66.537 22.705 1.00 45.56 O -ATOM 4606 H ASP B 197 36.914 65.471 17.512 1.00 0.00 H -ATOM 4607 N ARG B 198 36.828 62.956 20.209 1.00 30.43 N -ATOM 4608 CA ARG B 198 36.258 61.686 19.889 1.00 33.67 C -ATOM 4609 C ARG B 198 34.969 61.418 20.586 1.00 35.20 C -ATOM 4610 O ARG B 198 34.142 60.772 19.928 1.00 36.04 O -ATOM 4611 CB ARG B 198 37.261 60.595 20.203 1.00 36.05 C -ATOM 4612 CG ARG B 198 37.315 59.462 19.200 1.00 35.90 C -ATOM 4613 CD ARG B 198 36.646 58.179 19.675 1.00 39.98 C -ATOM 4614 NE ARG B 198 35.191 58.237 19.706 1.00 46.14 N -ATOM 4615 CZ ARG B 198 34.407 57.310 19.123 1.00 50.51 C -ATOM 4616 NH1 ARG B 198 34.946 56.302 18.409 1.00 50.51 N -ATOM 4617 NH2 ARG B 198 33.072 57.426 19.232 1.00 53.08 N -ATOM 4618 H ARG B 198 37.316 63.164 21.039 1.00 0.00 H -ATOM 4619 HE ARG B 198 34.773 59.018 20.117 1.00 0.00 H -ATOM 4620 HH11 ARG B 198 35.933 56.220 18.298 1.00 0.00 H -ATOM 4621 HH12 ARG B 198 34.359 55.619 17.945 1.00 0.00 H -ATOM 4622 HH21 ARG B 198 32.630 58.199 19.686 1.00 0.00 H -ATOM 4623 HH22 ARG B 198 32.429 56.779 18.786 1.00 0.00 H -ATOM 4624 N ASN B 199 34.665 61.779 21.826 1.00 33.61 N -ATOM 4625 CA ASN B 199 33.334 61.360 22.267 1.00 37.38 C -ATOM 4626 C ASN B 199 32.743 62.363 23.222 1.00 39.09 C -ATOM 4627 O ASN B 199 32.329 62.039 24.344 1.00 39.95 O -ATOM 4628 CB ASN B 199 33.415 59.951 22.912 1.00 38.68 C -ATOM 4629 CG ASN B 199 32.129 59.135 22.732 1.00 44.64 C -ATOM 4630 OD1 ASN B 199 31.034 59.528 23.154 1.00 47.76 O -ATOM 4631 ND2 ASN B 199 32.166 57.949 22.126 1.00 44.38 N -ATOM 4632 H ASN B 199 35.213 62.412 22.344 1.00 0.00 H -ATOM 4633 HD21 ASN B 199 31.304 57.484 22.001 1.00 0.00 H -ATOM 4634 HD22 ASN B 199 33.024 57.578 21.856 1.00 0.00 H -ATOM 4635 N VAL B 200 32.605 63.588 22.724 1.00 36.59 N -ATOM 4636 CA VAL B 200 32.211 64.698 23.582 1.00 37.49 C -ATOM 4637 C VAL B 200 30.880 64.511 24.331 1.00 38.77 C -ATOM 4638 O VAL B 200 29.983 63.759 23.914 1.00 38.22 O -ATOM 4639 CB VAL B 200 32.280 66.009 22.688 1.00 38.31 C -ATOM 4640 CG1 VAL B 200 31.687 65.782 21.315 1.00 38.57 C -ATOM 4641 CG2 VAL B 200 31.532 67.158 23.368 1.00 34.83 C -ATOM 4642 H VAL B 200 32.745 63.712 21.763 1.00 0.00 H -ATOM 4643 N LYS B 201 30.899 65.038 25.568 1.00 41.11 N -ATOM 4644 CA LYS B 201 29.819 65.003 26.547 1.00 40.10 C -ATOM 4645 C LYS B 201 29.901 66.360 27.193 1.00 38.79 C -ATOM 4646 O LYS B 201 31.001 66.869 27.438 1.00 40.76 O -ATOM 4647 CB LYS B 201 29.994 63.980 27.706 1.00 42.82 C -ATOM 4648 CG LYS B 201 30.006 62.482 27.369 1.00 45.51 C -ATOM 4649 CD LYS B 201 28.737 61.993 26.669 1.00 45.74 C -ATOM 4650 CE LYS B 201 29.005 60.872 25.638 1.00 47.72 C -ATOM 4651 NZ LYS B 201 29.716 61.313 24.447 1.00 45.02 N -ATOM 4652 H LYS B 201 31.685 65.562 25.841 1.00 0.00 H -ATOM 4653 HZ1 LYS B 201 29.277 62.143 24.005 1.00 0.00 H -ATOM 4654 HZ2 LYS B 201 30.694 61.581 24.685 1.00 0.00 H -ATOM 4655 HZ3 LYS B 201 29.789 60.526 23.771 1.00 0.00 H -ATOM 4656 N ILE B 202 28.715 66.893 27.452 1.00 39.48 N -ATOM 4657 CA ILE B 202 28.553 68.213 28.021 1.00 36.16 C -ATOM 4658 C ILE B 202 28.798 68.276 29.517 1.00 34.31 C -ATOM 4659 O ILE B 202 28.679 67.300 30.264 1.00 31.51 O -ATOM 4660 CB ILE B 202 27.125 68.703 27.651 1.00 34.34 C -ATOM 4661 CG1 ILE B 202 26.999 70.180 27.935 1.00 33.13 C -ATOM 4662 CG2 ILE B 202 26.075 67.941 28.442 1.00 32.70 C -ATOM 4663 CD1 ILE B 202 25.786 70.771 27.225 1.00 37.98 C -ATOM 4664 H ILE B 202 27.902 66.358 27.320 1.00 0.00 H -ATOM 4665 N LYS B 203 29.172 69.493 29.900 1.00 36.16 N -ATOM 4666 CA LYS B 203 29.376 69.931 31.272 1.00 41.79 C -ATOM 4667 C LYS B 203 27.994 69.795 31.906 1.00 43.48 C -ATOM 4668 O LYS B 203 27.010 70.177 31.251 1.00 44.64 O -ATOM 4669 CB LYS B 203 29.880 71.398 31.228 1.00 46.02 C -ATOM 4670 CG LYS B 203 30.289 72.195 32.489 1.00 50.30 C -ATOM 4671 CD LYS B 203 30.820 73.588 32.093 1.00 51.93 C -ATOM 4672 CE LYS B 203 30.785 74.642 33.210 1.00 53.84 C -ATOM 4673 NZ LYS B 203 30.979 75.977 32.651 1.00 56.17 N -ATOM 4674 H LYS B 203 29.309 70.158 29.192 1.00 0.00 H -ATOM 4675 HZ1 LYS B 203 30.432 76.064 31.764 1.00 0.00 H -ATOM 4676 HZ2 LYS B 203 30.666 76.715 33.328 1.00 0.00 H -ATOM 4677 HZ3 LYS B 203 31.977 76.108 32.413 1.00 0.00 H -ATOM 4678 N LYS B 204 27.887 69.247 33.126 1.00 42.95 N -ATOM 4679 CA LYS B 204 26.586 69.064 33.738 1.00 41.72 C -ATOM 4680 C LYS B 204 25.843 70.353 34.026 1.00 42.37 C -ATOM 4681 O LYS B 204 24.605 70.432 33.860 1.00 37.85 O -ATOM 4682 CB LYS B 204 26.736 68.294 34.992 1.00 41.72 C -ATOM 4683 CG LYS B 204 26.908 66.841 34.657 1.00 41.85 C -ATOM 4684 CD LYS B 204 26.575 65.990 35.875 1.00 47.19 C -ATOM 4685 CE LYS B 204 27.211 66.467 37.208 1.00 50.44 C -ATOM 4686 NZ LYS B 204 26.299 67.276 38.013 1.00 53.82 N -ATOM 4687 H LYS B 204 28.699 68.926 33.561 1.00 0.00 H -ATOM 4688 HZ1 LYS B 204 25.899 68.102 37.514 1.00 0.00 H -ATOM 4689 HZ2 LYS B 204 25.420 66.752 38.242 1.00 0.00 H -ATOM 4690 HZ3 LYS B 204 26.681 67.602 38.915 1.00 0.00 H -ATOM 4691 N LYS B 205 26.575 71.342 34.521 1.00 40.02 N -ATOM 4692 CA LYS B 205 25.972 72.641 34.493 1.00 42.58 C -ATOM 4693 C LYS B 205 27.059 73.589 34.102 1.00 43.24 C -ATOM 4694 O LYS B 205 28.247 73.401 34.405 1.00 42.71 O -ATOM 4695 CB LYS B 205 25.358 73.038 35.818 1.00 41.39 C -ATOM 4696 CG LYS B 205 26.008 72.927 37.151 1.00 45.39 C -ATOM 4697 CD LYS B 205 25.053 73.726 38.041 1.00 48.57 C -ATOM 4698 CE LYS B 205 23.583 73.234 38.055 1.00 52.48 C -ATOM 4699 NZ LYS B 205 23.395 71.924 38.675 1.00 52.92 N -ATOM 4700 H LYS B 205 27.523 71.274 34.751 1.00 0.00 H -ATOM 4701 HZ1 LYS B 205 23.715 71.907 39.657 1.00 0.00 H -ATOM 4702 HZ2 LYS B 205 22.395 71.642 38.629 1.00 0.00 H -ATOM 4703 HZ3 LYS B 205 23.930 71.173 38.168 1.00 0.00 H -ATOM 4704 N GLY B 206 26.574 74.445 33.205 1.00 46.07 N -ATOM 4705 CA GLY B 206 27.358 75.475 32.556 1.00 46.53 C -ATOM 4706 C GLY B 206 27.293 76.773 33.332 1.00 47.12 C -ATOM 4707 O GLY B 206 26.930 76.820 34.509 1.00 48.22 O -ATOM 4708 H GLY B 206 25.590 74.460 33.095 1.00 0.00 H -ATOM 4709 N SER B 207 27.650 77.873 32.694 1.00 46.31 N -ATOM 4710 CA SER B 207 27.690 79.119 33.448 1.00 43.20 C -ATOM 4711 C SER B 207 27.225 80.258 32.554 1.00 38.79 C -ATOM 4712 O SER B 207 27.477 81.437 32.803 1.00 39.44 O -ATOM 4713 CB SER B 207 29.144 79.329 33.941 1.00 47.79 C -ATOM 4714 OG SER B 207 29.985 78.168 34.206 1.00 56.98 O -ATOM 4715 H SER B 207 27.823 77.865 31.730 1.00 0.00 H -ATOM 4716 HG SER B 207 30.105 78.246 35.169 1.00 0.00 H -ATOM 4717 N ILE B 208 26.444 79.929 31.532 1.00 33.38 N -ATOM 4718 CA ILE B 208 26.124 80.877 30.485 1.00 29.72 C -ATOM 4719 C ILE B 208 24.699 80.627 30.069 1.00 29.16 C -ATOM 4720 O ILE B 208 24.251 79.477 30.094 1.00 27.18 O -ATOM 4721 CB ILE B 208 27.120 80.651 29.307 1.00 30.05 C -ATOM 4722 CG1 ILE B 208 28.391 81.410 29.630 1.00 26.65 C -ATOM 4723 CG2 ILE B 208 26.547 81.093 27.951 1.00 30.61 C -ATOM 4724 CD1 ILE B 208 29.550 80.895 28.783 1.00 25.36 C -ATOM 4725 H ILE B 208 25.971 79.071 31.495 1.00 0.00 H -ATOM 4726 N TYR B 209 23.974 81.687 29.719 1.00 29.65 N -ATOM 4727 CA TYR B 209 22.631 81.523 29.218 1.00 25.51 C -ATOM 4728 C TYR B 209 22.513 82.328 27.939 1.00 25.63 C -ATOM 4729 O TYR B 209 22.892 83.506 27.880 1.00 26.63 O -ATOM 4730 CB TYR B 209 21.638 81.965 30.307 1.00 19.62 C -ATOM 4731 CG TYR B 209 21.525 83.416 30.675 1.00 14.92 C -ATOM 4732 CD1 TYR B 209 22.368 83.966 31.620 1.00 17.62 C -ATOM 4733 CD2 TYR B 209 20.541 84.164 30.052 1.00 14.66 C -ATOM 4734 CE1 TYR B 209 22.269 85.320 31.912 1.00 16.47 C -ATOM 4735 CE2 TYR B 209 20.454 85.510 30.318 1.00 15.72 C -ATOM 4736 CZ TYR B 209 21.351 86.085 31.206 1.00 14.82 C -ATOM 4737 OH TYR B 209 21.384 87.462 31.310 1.00 14.47 O -ATOM 4738 H TYR B 209 24.370 82.588 29.754 1.00 0.00 H -ATOM 4739 HH TYR B 209 22.104 87.689 31.904 1.00 0.00 H -ATOM 4740 N SER B 210 22.010 81.646 26.926 1.00 24.38 N -ATOM 4741 CA SER B 210 21.844 82.199 25.615 1.00 24.09 C -ATOM 4742 C SER B 210 20.386 82.441 25.261 1.00 24.32 C -ATOM 4743 O SER B 210 19.705 81.452 24.939 1.00 22.30 O -ATOM 4744 CB SER B 210 22.465 81.240 24.644 1.00 22.28 C -ATOM 4745 OG SER B 210 22.534 81.683 23.292 1.00 21.65 O -ATOM 4746 H SER B 210 21.658 80.758 27.085 1.00 0.00 H -ATOM 4747 HG SER B 210 21.695 81.586 22.830 1.00 0.00 H -ATOM 4748 N ILE B 211 19.914 83.702 25.290 1.00 21.40 N -ATOM 4749 CA ILE B 211 18.555 84.058 24.877 1.00 23.44 C -ATOM 4750 C ILE B 211 18.481 85.497 24.344 1.00 24.49 C -ATOM 4751 O ILE B 211 19.256 86.356 24.796 1.00 26.61 O -ATOM 4752 CB ILE B 211 17.579 83.855 26.083 1.00 22.47 C -ATOM 4753 CG1 ILE B 211 16.144 84.117 25.640 1.00 23.11 C -ATOM 4754 CG2 ILE B 211 18.017 84.713 27.246 1.00 24.32 C -ATOM 4755 CD1 ILE B 211 15.022 83.824 26.651 1.00 20.78 C -ATOM 4756 H ILE B 211 20.501 84.433 25.575 1.00 0.00 H -ATOM 4757 N ASN B 212 17.616 85.806 23.355 1.00 21.72 N -ATOM 4758 CA ASN B 212 17.504 87.181 22.848 1.00 22.12 C -ATOM 4759 C ASN B 212 16.631 88.026 23.768 1.00 23.37 C -ATOM 4760 O ASN B 212 15.435 88.236 23.561 1.00 26.74 O -ATOM 4761 CB ASN B 212 16.887 87.258 21.431 1.00 20.00 C -ATOM 4762 CG ASN B 212 16.792 88.658 20.797 1.00 16.84 C -ATOM 4763 OD1 ASN B 212 16.828 89.721 21.435 1.00 16.68 O -ATOM 4764 ND2 ASN B 212 16.615 88.699 19.487 1.00 16.02 N -ATOM 4765 H ASN B 212 17.025 85.112 22.993 1.00 0.00 H -ATOM 4766 HD21 ASN B 212 16.645 89.546 19.016 1.00 0.00 H -ATOM 4767 HD22 ASN B 212 16.445 87.843 18.999 1.00 0.00 H -ATOM 4768 N GLU B 213 17.225 88.615 24.794 1.00 27.28 N -ATOM 4769 CA GLU B 213 16.469 89.375 25.777 1.00 22.13 C -ATOM 4770 C GLU B 213 15.907 90.698 25.366 1.00 19.74 C -ATOM 4771 O GLU B 213 15.480 91.484 26.225 1.00 20.72 O -ATOM 4772 CB GLU B 213 17.316 89.614 26.972 1.00 18.46 C -ATOM 4773 CG GLU B 213 17.468 88.429 27.853 1.00 16.58 C -ATOM 4774 CD GLU B 213 17.969 88.982 29.140 1.00 19.51 C -ATOM 4775 OE1 GLU B 213 17.239 89.757 29.764 1.00 20.98 O -ATOM 4776 OE2 GLU B 213 19.091 88.686 29.518 1.00 19.14 O -ATOM 4777 H GLU B 213 18.186 88.462 24.937 1.00 0.00 H -ATOM 4778 N GLY B 214 15.984 90.944 24.079 1.00 21.27 N -ATOM 4779 CA GLY B 214 15.496 92.178 23.561 1.00 31.28 C -ATOM 4780 C GLY B 214 14.035 91.930 23.395 1.00 35.87 C -ATOM 4781 O GLY B 214 13.308 91.942 24.391 1.00 36.67 O -ATOM 4782 H GLY B 214 16.310 90.286 23.431 1.00 0.00 H -ATOM 4783 N TYR B 215 13.639 91.417 22.216 1.00 44.39 N -ATOM 4784 CA TYR B 215 12.196 91.275 21.940 1.00 46.77 C -ATOM 4785 C TYR B 215 11.630 89.910 22.208 1.00 40.69 C -ATOM 4786 O TYR B 215 11.034 89.174 21.418 1.00 39.61 O -ATOM 4787 CB TYR B 215 11.839 91.645 20.515 1.00 53.08 C -ATOM 4788 CG TYR B 215 12.077 90.690 19.339 1.00 56.09 C -ATOM 4789 CD1 TYR B 215 12.973 89.631 19.389 1.00 58.81 C -ATOM 4790 CD2 TYR B 215 11.272 90.908 18.246 1.00 56.60 C -ATOM 4791 CE1 TYR B 215 13.101 88.807 18.296 1.00 63.68 C -ATOM 4792 CE2 TYR B 215 11.401 90.102 17.157 1.00 62.35 C -ATOM 4793 CZ TYR B 215 12.356 89.114 17.160 1.00 65.42 C -ATOM 4794 OH TYR B 215 12.585 88.528 15.902 1.00 68.21 O -ATOM 4795 H TYR B 215 14.330 91.075 21.604 1.00 0.00 H -ATOM 4796 HH TYR B 215 13.516 88.715 15.677 1.00 0.00 H -ATOM 4797 N ALA B 216 11.989 89.647 23.402 1.00 37.79 N -ATOM 4798 CA ALA B 216 11.508 88.490 23.998 1.00 39.62 C -ATOM 4799 C ALA B 216 11.302 88.999 25.404 1.00 40.49 C -ATOM 4800 O ALA B 216 10.227 88.720 25.898 1.00 43.01 O -ATOM 4801 CB ALA B 216 12.551 87.389 23.899 1.00 39.80 C -ATOM 4802 H ALA B 216 12.489 90.294 23.934 1.00 0.00 H -ATOM 4803 N LYS B 217 12.082 89.896 26.046 1.00 45.01 N -ATOM 4804 CA LYS B 217 11.947 90.131 27.482 1.00 47.56 C -ATOM 4805 C LYS B 217 10.576 90.478 28.011 1.00 49.22 C -ATOM 4806 O LYS B 217 10.185 90.039 29.091 1.00 48.51 O -ATOM 4807 CB LYS B 217 12.886 91.219 27.933 1.00 48.49 C -ATOM 4808 CG LYS B 217 12.995 91.298 29.454 1.00 53.68 C -ATOM 4809 CD LYS B 217 13.968 90.346 30.158 1.00 55.90 C -ATOM 4810 CE LYS B 217 13.659 88.851 30.167 1.00 58.88 C -ATOM 4811 NZ LYS B 217 14.208 88.167 29.010 1.00 59.55 N -ATOM 4812 H LYS B 217 12.576 90.542 25.497 1.00 0.00 H -ATOM 4813 HZ1 LYS B 217 15.238 88.273 28.935 1.00 0.00 H -ATOM 4814 HZ2 LYS B 217 13.943 87.155 29.060 1.00 0.00 H -ATOM 4815 HZ3 LYS B 217 13.725 88.419 28.118 1.00 0.00 H -ATOM 4816 N GLU B 218 9.914 91.309 27.241 1.00 52.31 N -ATOM 4817 CA GLU B 218 8.552 91.727 27.480 1.00 55.01 C -ATOM 4818 C GLU B 218 7.585 90.598 27.155 1.00 53.37 C -ATOM 4819 O GLU B 218 6.589 90.409 27.854 1.00 59.36 O -ATOM 4820 CB GLU B 218 8.216 92.972 26.619 1.00 58.24 C -ATOM 4821 CG GLU B 218 8.414 92.973 25.085 1.00 64.86 C -ATOM 4822 CD GLU B 218 9.846 92.757 24.594 1.00 66.10 C -ATOM 4823 OE1 GLU B 218 10.601 93.711 24.454 1.00 66.42 O -ATOM 4824 OE2 GLU B 218 10.213 91.597 24.409 1.00 65.09 O -ATOM 4825 H GLU B 218 10.377 91.637 26.447 1.00 0.00 H -ATOM 4826 N PHE B 219 7.837 89.842 26.087 1.00 50.02 N -ATOM 4827 CA PHE B 219 7.001 88.713 25.695 1.00 45.84 C -ATOM 4828 C PHE B 219 7.346 87.383 26.373 1.00 43.39 C -ATOM 4829 O PHE B 219 6.622 86.406 26.174 1.00 42.16 O -ATOM 4830 CB PHE B 219 7.086 88.519 24.178 1.00 46.33 C -ATOM 4831 CG PHE B 219 6.605 89.703 23.357 1.00 47.99 C -ATOM 4832 CD1 PHE B 219 5.411 90.331 23.663 1.00 47.96 C -ATOM 4833 CD2 PHE B 219 7.431 90.198 22.364 1.00 47.30 C -ATOM 4834 CE1 PHE B 219 5.096 91.506 23.018 1.00 48.34 C -ATOM 4835 CE2 PHE B 219 7.104 91.377 21.731 1.00 46.09 C -ATOM 4836 CZ PHE B 219 5.946 92.034 22.068 1.00 46.82 C -ATOM 4837 H PHE B 219 8.651 90.044 25.570 1.00 0.00 H -ATOM 4838 N ASP B 220 8.410 87.297 27.161 1.00 43.43 N -ATOM 4839 CA ASP B 220 8.841 86.061 27.785 1.00 45.79 C -ATOM 4840 C ASP B 220 7.820 85.546 28.841 1.00 49.01 C -ATOM 4841 O ASP B 220 7.251 86.355 29.591 1.00 47.57 O -ATOM 4842 CB ASP B 220 10.296 86.327 28.369 1.00 43.62 C -ATOM 4843 CG ASP B 220 11.493 86.296 27.379 1.00 42.10 C -ATOM 4844 OD1 ASP B 220 11.362 85.777 26.283 1.00 40.50 O -ATOM 4845 OD2 ASP B 220 12.596 86.793 27.665 1.00 38.84 O -ATOM 4846 H ASP B 220 8.956 88.097 27.293 1.00 0.00 H -ATOM 4847 N PRO B 221 7.496 84.218 28.921 1.00 51.45 N -ATOM 4848 CA PRO B 221 6.462 83.658 29.815 1.00 50.30 C -ATOM 4849 C PRO B 221 6.804 83.357 31.294 1.00 48.50 C -ATOM 4850 O PRO B 221 6.611 84.166 32.205 1.00 46.38 O -ATOM 4851 CB PRO B 221 5.983 82.428 29.004 1.00 49.09 C -ATOM 4852 CG PRO B 221 7.230 81.894 28.342 1.00 49.80 C -ATOM 4853 CD PRO B 221 7.877 83.210 27.904 1.00 51.54 C -ATOM 4854 N ALA B 222 7.231 82.112 31.553 1.00 47.32 N -ATOM 4855 CA ALA B 222 7.658 81.630 32.858 1.00 44.47 C -ATOM 4856 C ALA B 222 9.112 81.970 32.979 1.00 42.96 C -ATOM 4857 O ALA B 222 9.546 82.488 34.010 1.00 43.39 O -ATOM 4858 CB ALA B 222 7.590 80.124 32.984 1.00 46.22 C -ATOM 4859 H ALA B 222 7.238 81.456 30.833 1.00 0.00 H -ATOM 4860 N ILE B 223 9.799 81.682 31.850 1.00 38.40 N -ATOM 4861 CA ILE B 223 11.219 81.888 31.585 1.00 30.90 C -ATOM 4862 C ILE B 223 11.834 83.185 32.160 1.00 31.79 C -ATOM 4863 O ILE B 223 13.022 83.313 32.475 1.00 31.00 O -ATOM 4864 CB ILE B 223 11.294 81.715 30.030 1.00 28.61 C -ATOM 4865 CG1 ILE B 223 12.662 81.226 29.651 1.00 30.82 C -ATOM 4866 CG2 ILE B 223 11.120 83.002 29.295 1.00 24.65 C -ATOM 4867 CD1 ILE B 223 12.661 80.296 28.430 1.00 27.09 C -ATOM 4868 H ILE B 223 9.291 81.257 31.129 1.00 0.00 H -ATOM 4869 N THR B 224 10.967 84.142 32.386 1.00 27.87 N -ATOM 4870 CA THR B 224 11.303 85.377 33.024 1.00 29.15 C -ATOM 4871 C THR B 224 11.841 85.117 34.431 1.00 31.06 C -ATOM 4872 O THR B 224 12.935 85.620 34.682 1.00 31.96 O -ATOM 4873 CB THR B 224 10.007 86.183 32.937 1.00 27.81 C -ATOM 4874 OG1 THR B 224 9.496 85.958 31.611 1.00 31.23 O -ATOM 4875 CG2 THR B 224 10.212 87.658 33.166 1.00 24.50 C -ATOM 4876 H THR B 224 10.053 84.064 32.047 1.00 0.00 H -ATOM 4877 HG1 THR B 224 9.228 86.787 31.174 1.00 0.00 H -ATOM 4878 N GLU B 225 11.230 84.322 35.329 1.00 34.02 N -ATOM 4879 CA GLU B 225 11.786 84.011 36.655 1.00 36.00 C -ATOM 4880 C GLU B 225 13.188 83.418 36.460 1.00 34.83 C -ATOM 4881 O GLU B 225 14.152 83.833 37.132 1.00 31.97 O -ATOM 4882 CB GLU B 225 10.928 82.961 37.434 1.00 41.87 C -ATOM 4883 CG GLU B 225 11.348 82.640 38.919 1.00 46.87 C -ATOM 4884 CD GLU B 225 10.849 81.355 39.620 1.00 48.01 C -ATOM 4885 OE1 GLU B 225 9.691 80.933 39.482 1.00 48.59 O -ATOM 4886 OE2 GLU B 225 11.594 80.733 40.394 1.00 49.19 O -ATOM 4887 H GLU B 225 10.374 83.916 35.081 1.00 0.00 H -ATOM 4888 N TYR B 226 13.290 82.523 35.458 1.00 30.57 N -ATOM 4889 CA TYR B 226 14.534 81.853 35.126 1.00 32.19 C -ATOM 4890 C TYR B 226 15.642 82.828 34.779 1.00 33.19 C -ATOM 4891 O TYR B 226 16.716 82.731 35.364 1.00 36.31 O -ATOM 4892 CB TYR B 226 14.334 80.908 33.952 1.00 35.28 C -ATOM 4893 CG TYR B 226 15.544 80.022 33.672 1.00 37.15 C -ATOM 4894 CD1 TYR B 226 16.101 79.273 34.689 1.00 35.91 C -ATOM 4895 CD2 TYR B 226 16.144 80.056 32.424 1.00 38.04 C -ATOM 4896 CE1 TYR B 226 17.310 78.663 34.481 1.00 34.74 C -ATOM 4897 CE2 TYR B 226 17.362 79.444 32.217 1.00 36.32 C -ATOM 4898 CZ TYR B 226 17.954 78.806 33.276 1.00 32.47 C -ATOM 4899 OH TYR B 226 19.256 78.387 33.179 1.00 29.78 O -ATOM 4900 H TYR B 226 12.485 82.321 34.946 1.00 0.00 H -ATOM 4901 HH TYR B 226 19.462 78.253 32.248 1.00 0.00 H -ATOM 4902 N ILE B 227 15.461 83.780 33.875 1.00 31.13 N -ATOM 4903 CA ILE B 227 16.497 84.757 33.601 1.00 27.89 C -ATOM 4904 C ILE B 227 16.772 85.587 34.838 1.00 30.33 C -ATOM 4905 O ILE B 227 17.944 85.859 35.080 1.00 33.95 O -ATOM 4906 CB ILE B 227 16.037 85.620 32.443 1.00 25.78 C -ATOM 4907 CG1 ILE B 227 16.137 84.738 31.226 1.00 20.88 C -ATOM 4908 CG2 ILE B 227 16.836 86.906 32.298 1.00 23.59 C -ATOM 4909 CD1 ILE B 227 15.709 85.457 29.960 1.00 20.05 C -ATOM 4910 H ILE B 227 14.596 83.836 33.421 1.00 0.00 H -ATOM 4911 N GLN B 228 15.783 85.965 35.657 1.00 37.23 N -ATOM 4912 CA GLN B 228 16.018 86.722 36.892 1.00 42.93 C -ATOM 4913 C GLN B 228 17.029 85.973 37.731 1.00 42.16 C -ATOM 4914 O GLN B 228 18.074 86.526 38.044 1.00 40.97 O -ATOM 4915 CB GLN B 228 14.752 86.913 37.792 1.00 48.52 C -ATOM 4916 CG GLN B 228 14.973 87.717 39.120 1.00 55.20 C -ATOM 4917 CD GLN B 228 13.745 88.139 39.960 1.00 56.64 C -ATOM 4918 OE1 GLN B 228 12.993 89.028 39.571 1.00 59.13 O -ATOM 4919 NE2 GLN B 228 13.473 87.621 41.151 1.00 57.44 N -ATOM 4920 H GLN B 228 14.863 85.718 35.414 1.00 0.00 H -ATOM 4921 HE21 GLN B 228 12.718 88.026 41.647 1.00 0.00 H -ATOM 4922 HE22 GLN B 228 14.050 86.937 41.531 1.00 0.00 H -ATOM 4923 N ARG B 229 16.757 84.709 37.994 1.00 42.40 N -ATOM 4924 CA ARG B 229 17.633 83.886 38.801 1.00 46.25 C -ATOM 4925 C ARG B 229 18.959 83.537 38.128 1.00 46.06 C -ATOM 4926 O ARG B 229 19.838 82.896 38.737 1.00 46.95 O -ATOM 4927 CB ARG B 229 16.894 82.604 39.172 1.00 50.34 C -ATOM 4928 CG ARG B 229 15.843 82.730 40.273 1.00 52.97 C -ATOM 4929 CD ARG B 229 14.919 81.507 40.284 1.00 57.32 C -ATOM 4930 NE ARG B 229 15.594 80.219 40.451 1.00 60.41 N -ATOM 4931 CZ ARG B 229 15.049 79.199 41.128 1.00 60.84 C -ATOM 4932 NH1 ARG B 229 13.791 79.294 41.595 1.00 61.15 N -ATOM 4933 NH2 ARG B 229 15.740 78.056 41.258 1.00 63.84 N -ATOM 4934 H ARG B 229 15.954 84.309 37.598 1.00 0.00 H -ATOM 4935 HE ARG B 229 16.439 80.074 39.959 1.00 0.00 H -ATOM 4936 HH11 ARG B 229 13.228 80.097 41.321 1.00 0.00 H -ATOM 4937 HH12 ARG B 229 13.353 78.547 42.082 1.00 0.00 H -ATOM 4938 HH21 ARG B 229 16.628 77.943 40.765 1.00 0.00 H -ATOM 4939 HH22 ARG B 229 15.407 77.228 41.698 1.00 0.00 H -ATOM 4940 N LYS B 230 19.104 83.868 36.836 1.00 43.23 N -ATOM 4941 CA LYS B 230 20.392 83.660 36.222 1.00 41.58 C -ATOM 4942 C LYS B 230 21.178 84.939 36.351 1.00 39.76 C -ATOM 4943 O LYS B 230 22.380 84.814 36.599 1.00 42.37 O -ATOM 4944 CB LYS B 230 20.228 83.227 34.768 1.00 41.42 C -ATOM 4945 CG LYS B 230 19.792 81.739 34.752 1.00 45.11 C -ATOM 4946 CD LYS B 230 20.792 80.770 35.422 1.00 49.11 C -ATOM 4947 CE LYS B 230 20.151 79.625 36.231 1.00 52.48 C -ATOM 4948 NZ LYS B 230 20.328 78.249 35.749 1.00 57.40 N -ATOM 4949 H LYS B 230 18.362 84.249 36.331 1.00 0.00 H -ATOM 4950 HZ1 LYS B 230 19.951 78.122 34.788 1.00 0.00 H -ATOM 4951 HZ2 LYS B 230 21.302 77.872 35.770 1.00 0.00 H -ATOM 4952 HZ3 LYS B 230 19.754 77.636 36.381 1.00 0.00 H -ATOM 4953 N LYS B 231 20.577 86.132 36.242 1.00 36.92 N -ATOM 4954 CA LYS B 231 21.296 87.392 36.477 1.00 36.81 C -ATOM 4955 C LYS B 231 21.424 87.570 37.995 1.00 33.43 C -ATOM 4956 O LYS B 231 22.427 87.244 38.609 1.00 30.26 O -ATOM 4957 CB LYS B 231 20.529 88.611 35.896 1.00 36.81 C -ATOM 4958 CG LYS B 231 20.140 88.645 34.421 1.00 33.33 C -ATOM 4959 CD LYS B 231 19.508 90.009 34.210 1.00 33.75 C -ATOM 4960 CE LYS B 231 18.705 90.151 32.915 1.00 34.20 C -ATOM 4961 NZ LYS B 231 19.467 90.135 31.684 1.00 37.23 N -ATOM 4962 H LYS B 231 19.608 86.144 36.102 1.00 0.00 H -ATOM 4963 HZ1 LYS B 231 20.181 90.888 31.637 1.00 0.00 H -ATOM 4964 HZ2 LYS B 231 19.909 89.216 31.456 1.00 0.00 H -ATOM 4965 HZ3 LYS B 231 18.838 90.264 30.856 1.00 0.00 H -ATOM 4966 N PHE B 232 20.330 87.947 38.647 1.00 35.39 N -ATOM 4967 CA PHE B 232 20.260 88.159 40.081 1.00 36.81 C -ATOM 4968 C PHE B 232 20.334 86.838 40.838 1.00 37.80 C -ATOM 4969 O PHE B 232 19.405 86.029 40.786 1.00 37.58 O -ATOM 4970 CB PHE B 232 18.967 88.890 40.391 1.00 33.55 C -ATOM 4971 CG PHE B 232 19.076 90.332 39.929 1.00 35.09 C -ATOM 4972 CD1 PHE B 232 18.814 90.662 38.602 1.00 36.17 C -ATOM 4973 CD2 PHE B 232 19.497 91.314 40.828 1.00 35.11 C -ATOM 4974 CE1 PHE B 232 19.000 91.971 38.171 1.00 37.54 C -ATOM 4975 CE2 PHE B 232 19.674 92.615 40.387 1.00 36.19 C -ATOM 4976 CZ PHE B 232 19.430 92.942 39.059 1.00 37.81 C -ATOM 4977 H PHE B 232 19.497 87.954 38.141 1.00 0.00 H -ATOM 4978 N PRO B 233 21.415 86.542 41.554 1.00 45.47 N -ATOM 4979 CA PRO B 233 21.629 85.253 42.170 1.00 48.13 C -ATOM 4980 C PRO B 233 21.108 85.248 43.610 1.00 52.35 C -ATOM 4981 O PRO B 233 21.440 86.094 44.452 1.00 53.36 O -ATOM 4982 CB PRO B 233 23.109 85.087 41.980 1.00 45.73 C -ATOM 4983 CG PRO B 233 23.646 86.472 42.262 1.00 47.70 C -ATOM 4984 CD PRO B 233 22.571 87.414 41.749 1.00 46.86 C -ATOM 4985 N PRO B 234 20.232 84.314 43.951 1.00 55.69 N -ATOM 4986 CA PRO B 234 19.498 84.328 45.197 1.00 60.03 C -ATOM 4987 C PRO B 234 20.266 83.543 46.258 1.00 63.05 C -ATOM 4988 O PRO B 234 19.791 82.511 46.736 1.00 66.37 O -ATOM 4989 CB PRO B 234 18.167 83.755 44.741 1.00 58.43 C -ATOM 4990 CG PRO B 234 18.564 82.657 43.765 1.00 57.73 C -ATOM 4991 CD PRO B 234 19.872 83.157 43.137 1.00 57.17 C -ATOM 4992 N ASP B 235 21.439 84.031 46.639 1.00 64.35 N -ATOM 4993 CA ASP B 235 22.359 83.383 47.565 1.00 66.46 C -ATOM 4994 C ASP B 235 23.557 84.323 47.412 1.00 66.77 C -ATOM 4995 O ASP B 235 23.394 85.540 47.230 1.00 64.80 O -ATOM 4996 CB ASP B 235 22.632 81.929 47.048 1.00 71.16 C -ATOM 4997 CG ASP B 235 23.818 81.124 47.570 1.00 75.66 C -ATOM 4998 OD1 ASP B 235 24.119 81.156 48.765 1.00 78.26 O -ATOM 4999 OD2 ASP B 235 24.560 80.581 46.753 1.00 76.85 O -ATOM 5000 H ASP B 235 21.705 84.915 46.292 1.00 0.00 H -ATOM 5001 N ASN B 236 24.752 83.767 47.614 1.00 66.97 N -ATOM 5002 CA ASN B 236 26.053 84.323 47.301 1.00 66.27 C -ATOM 5003 C ASN B 236 26.527 83.859 45.914 1.00 65.27 C -ATOM 5004 O ASN B 236 27.608 84.270 45.475 1.00 66.73 O -ATOM 5005 CB ASN B 236 27.086 83.882 48.377 1.00 65.97 C -ATOM 5006 CG ASN B 236 27.830 82.557 48.185 1.00 65.70 C -ATOM 5007 OD1 ASN B 236 29.055 82.536 48.093 1.00 67.49 O -ATOM 5008 ND2 ASN B 236 27.212 81.391 48.138 1.00 66.65 N -ATOM 5009 H ASN B 236 24.763 82.963 48.164 1.00 0.00 H -ATOM 5010 HD21 ASN B 236 27.782 80.605 48.060 1.00 0.00 H -ATOM 5011 HD22 ASN B 236 26.224 81.321 48.195 1.00 0.00 H -ATOM 5012 N SER B 237 25.780 82.979 45.218 1.00 62.73 N -ATOM 5013 CA SER B 237 26.166 82.441 43.910 1.00 57.73 C -ATOM 5014 C SER B 237 26.558 83.513 42.902 1.00 54.49 C -ATOM 5015 O SER B 237 25.987 84.600 42.873 1.00 52.97 O -ATOM 5016 CB SER B 237 25.021 81.618 43.318 1.00 57.99 C -ATOM 5017 OG SER B 237 23.875 81.529 44.163 1.00 60.00 O -ATOM 5018 H SER B 237 24.931 82.667 45.595 1.00 0.00 H -ATOM 5019 HG SER B 237 24.051 80.943 44.921 1.00 0.00 H -ATOM 5020 N ALA B 238 27.581 83.257 42.094 1.00 50.82 N -ATOM 5021 CA ALA B 238 28.002 84.216 41.077 1.00 46.98 C -ATOM 5022 C ALA B 238 27.095 84.187 39.815 1.00 43.19 C -ATOM 5023 O ALA B 238 26.901 83.107 39.236 1.00 45.04 O -ATOM 5024 CB ALA B 238 29.472 83.889 40.727 1.00 47.95 C -ATOM 5025 H ALA B 238 28.046 82.404 42.164 1.00 0.00 H -ATOM 5026 N PRO B 239 26.490 85.304 39.363 1.00 36.83 N -ATOM 5027 CA PRO B 239 25.610 85.382 38.197 1.00 31.20 C -ATOM 5028 C PRO B 239 26.071 84.752 36.899 1.00 29.40 C -ATOM 5029 O PRO B 239 27.257 84.773 36.562 1.00 28.98 O -ATOM 5030 CB PRO B 239 25.356 86.852 38.023 1.00 32.51 C -ATOM 5031 CG PRO B 239 26.447 87.565 38.786 1.00 32.67 C -ATOM 5032 CD PRO B 239 26.635 86.630 39.968 1.00 35.93 C -ATOM 5033 N TYR B 240 25.118 84.223 36.136 1.00 26.98 N -ATOM 5034 CA TYR B 240 25.410 83.661 34.826 1.00 22.23 C -ATOM 5035 C TYR B 240 25.663 84.745 33.789 1.00 21.95 C -ATOM 5036 O TYR B 240 24.953 85.759 33.703 1.00 22.06 O -ATOM 5037 CB TYR B 240 24.271 82.811 34.333 1.00 18.38 C -ATOM 5038 CG TYR B 240 24.351 81.383 34.826 1.00 15.07 C -ATOM 5039 CD1 TYR B 240 24.520 81.127 36.164 1.00 11.61 C -ATOM 5040 CD2 TYR B 240 24.166 80.347 33.933 1.00 12.37 C -ATOM 5041 CE1 TYR B 240 24.433 79.840 36.624 1.00 9.48 C -ATOM 5042 CE2 TYR B 240 24.087 79.051 34.385 1.00 10.24 C -ATOM 5043 CZ TYR B 240 24.183 78.833 35.735 1.00 9.79 C -ATOM 5044 OH TYR B 240 23.941 77.593 36.251 1.00 14.70 O -ATOM 5045 H TYR B 240 24.195 84.283 36.451 1.00 0.00 H -ATOM 5046 HH TYR B 240 23.798 76.932 35.542 1.00 0.00 H -ATOM 5047 N GLY B 241 26.690 84.474 32.989 1.00 17.90 N -ATOM 5048 CA GLY B 241 27.118 85.383 31.965 1.00 14.51 C -ATOM 5049 C GLY B 241 26.255 85.253 30.736 1.00 11.78 C -ATOM 5050 O GLY B 241 26.012 84.138 30.271 1.00 11.75 O -ATOM 5051 H GLY B 241 27.119 83.592 33.063 1.00 0.00 H -ATOM 5052 N ALA B 242 25.810 86.384 30.209 1.00 7.76 N -ATOM 5053 CA ALA B 242 25.024 86.389 29.000 1.00 12.27 C -ATOM 5054 C ALA B 242 25.851 86.059 27.759 1.00 15.42 C -ATOM 5055 O ALA B 242 27.010 86.487 27.650 1.00 17.88 O -ATOM 5056 CB ALA B 242 24.439 87.750 28.765 1.00 16.62 C -ATOM 5057 H ALA B 242 26.107 87.230 30.600 1.00 0.00 H -ATOM 5058 N ARG B 243 25.311 85.370 26.766 1.00 15.66 N -ATOM 5059 CA ARG B 243 26.058 85.139 25.551 1.00 14.55 C -ATOM 5060 C ARG B 243 25.081 84.753 24.469 1.00 14.09 C -ATOM 5061 O ARG B 243 24.504 83.660 24.528 1.00 11.82 O -ATOM 5062 CB ARG B 243 27.079 83.998 25.735 1.00 18.95 C -ATOM 5063 CG ARG B 243 28.295 84.141 24.803 1.00 20.34 C -ATOM 5064 CD ARG B 243 29.115 85.381 25.177 1.00 19.56 C -ATOM 5065 NE ARG B 243 30.213 85.112 26.094 1.00 20.06 N -ATOM 5066 CZ ARG B 243 30.554 85.962 27.073 1.00 19.56 C -ATOM 5067 NH1 ARG B 243 29.796 86.977 27.437 1.00 22.36 N -ATOM 5068 NH2 ARG B 243 31.608 85.727 27.821 1.00 23.65 N -ATOM 5069 H ARG B 243 24.411 84.979 26.857 1.00 0.00 H -ATOM 5070 HE ARG B 243 30.727 84.292 25.938 1.00 0.00 H -ATOM 5071 HH11 ARG B 243 28.864 87.105 27.080 1.00 0.00 H -ATOM 5072 HH12 ARG B 243 30.155 87.638 28.116 1.00 0.00 H -ATOM 5073 HH21 ARG B 243 32.258 84.997 27.641 1.00 0.00 H -ATOM 5074 HH22 ARG B 243 31.954 86.461 28.455 1.00 0.00 H -ATOM 5075 N TYR B 244 24.931 85.588 23.451 1.00 16.10 N -ATOM 5076 CA TYR B 244 24.039 85.255 22.343 1.00 15.21 C -ATOM 5077 C TYR B 244 24.606 85.738 21.006 1.00 9.39 C -ATOM 5078 O TYR B 244 24.615 86.937 20.688 1.00 5.06 O -ATOM 5079 CB TYR B 244 22.675 85.891 22.610 1.00 20.69 C -ATOM 5080 CG TYR B 244 21.545 85.285 21.783 1.00 23.68 C -ATOM 5081 CD1 TYR B 244 21.118 84.000 22.058 1.00 27.15 C -ATOM 5082 CD2 TYR B 244 20.882 86.054 20.850 1.00 22.65 C -ATOM 5083 CE1 TYR B 244 19.966 83.511 21.491 1.00 28.52 C -ATOM 5084 CE2 TYR B 244 19.722 85.577 20.283 1.00 24.14 C -ATOM 5085 CZ TYR B 244 19.246 84.342 20.664 1.00 28.22 C -ATOM 5086 OH TYR B 244 17.978 83.954 20.291 1.00 32.65 O -ATOM 5087 H TYR B 244 25.504 86.384 23.386 1.00 0.00 H -ATOM 5088 HH TYR B 244 17.614 84.552 19.611 1.00 0.00 H -ATOM 5089 N VAL B 245 25.095 84.844 20.177 1.00 2.89 N -ATOM 5090 CA VAL B 245 25.664 85.262 18.916 1.00 5.62 C -ATOM 5091 C VAL B 245 24.572 85.543 17.888 1.00 8.26 C -ATOM 5092 O VAL B 245 24.731 86.279 16.909 1.00 11.28 O -ATOM 5093 CB VAL B 245 26.615 84.150 18.529 1.00 6.50 C -ATOM 5094 CG1 VAL B 245 27.057 84.166 17.098 1.00 2.00 C -ATOM 5095 CG2 VAL B 245 27.844 84.386 19.398 1.00 10.57 C -ATOM 5096 H VAL B 245 24.936 83.893 20.349 1.00 0.00 H -ATOM 5097 N GLY B 246 23.407 84.942 18.094 1.00 11.96 N -ATOM 5098 CA GLY B 246 22.282 85.144 17.209 1.00 10.80 C -ATOM 5099 C GLY B 246 22.320 84.318 15.939 1.00 9.46 C -ATOM 5100 O GLY B 246 21.693 84.732 14.979 1.00 8.23 O -ATOM 5101 H GLY B 246 23.347 84.270 18.809 1.00 0.00 H -ATOM 5102 N SER B 247 22.981 83.158 15.922 1.00 11.60 N -ATOM 5103 CA SER B 247 23.027 82.224 14.794 1.00 14.21 C -ATOM 5104 C SER B 247 23.025 80.896 15.511 1.00 17.01 C -ATOM 5105 O SER B 247 23.929 80.617 16.298 1.00 19.16 O -ATOM 5106 CB SER B 247 24.299 82.342 13.995 1.00 14.10 C -ATOM 5107 OG SER B 247 24.536 81.206 13.175 1.00 16.07 O -ATOM 5108 H SER B 247 23.456 82.871 16.738 1.00 0.00 H -ATOM 5109 HG SER B 247 25.073 81.475 12.415 1.00 0.00 H -ATOM 5110 N MET B 248 22.040 80.052 15.238 1.00 20.09 N -ATOM 5111 CA MET B 248 21.799 78.889 16.081 1.00 18.18 C -ATOM 5112 C MET B 248 22.986 77.971 16.155 1.00 18.11 C -ATOM 5113 O MET B 248 23.302 77.557 17.271 1.00 15.92 O -ATOM 5114 CB MET B 248 20.618 78.111 15.565 1.00 19.45 C -ATOM 5115 CG MET B 248 20.073 77.069 16.509 1.00 18.35 C -ATOM 5116 SD MET B 248 19.001 76.100 15.424 1.00 23.46 S -ATOM 5117 CE MET B 248 18.340 74.900 16.542 1.00 22.98 C -ATOM 5118 H MET B 248 21.589 80.118 14.358 1.00 0.00 H -ATOM 5119 N VAL B 249 23.677 77.734 15.018 1.00 18.85 N -ATOM 5120 CA VAL B 249 24.866 76.871 14.942 1.00 16.31 C -ATOM 5121 C VAL B 249 25.873 77.384 15.955 1.00 16.35 C -ATOM 5122 O VAL B 249 26.403 76.642 16.770 1.00 16.63 O -ATOM 5123 CB VAL B 249 25.503 76.908 13.537 1.00 17.76 C -ATOM 5124 CG1 VAL B 249 26.605 75.905 13.433 1.00 18.57 C -ATOM 5125 CG2 VAL B 249 24.545 76.415 12.498 1.00 19.34 C -ATOM 5126 H VAL B 249 23.358 78.193 14.202 1.00 0.00 H -ATOM 5127 N ALA B 250 26.041 78.693 16.007 1.00 17.67 N -ATOM 5128 CA ALA B 250 26.957 79.321 16.931 1.00 18.34 C -ATOM 5129 C ALA B 250 26.548 79.215 18.385 1.00 20.62 C -ATOM 5130 O ALA B 250 27.405 78.969 19.241 1.00 23.59 O -ATOM 5131 CB ALA B 250 27.088 80.787 16.589 1.00 17.10 C -ATOM 5132 H ALA B 250 25.469 79.269 15.459 1.00 0.00 H -ATOM 5133 N ASP B 251 25.283 79.365 18.740 1.00 17.33 N -ATOM 5134 CA ASP B 251 24.975 79.319 20.139 1.00 11.90 C -ATOM 5135 C ASP B 251 24.868 77.880 20.570 1.00 9.41 C -ATOM 5136 O ASP B 251 25.420 77.582 21.625 1.00 9.13 O -ATOM 5137 CB ASP B 251 23.719 80.112 20.343 1.00 13.68 C -ATOM 5138 CG ASP B 251 24.047 81.594 20.238 1.00 14.90 C -ATOM 5139 OD1 ASP B 251 24.636 82.153 21.165 1.00 18.36 O -ATOM 5140 OD2 ASP B 251 23.741 82.218 19.226 1.00 15.05 O -ATOM 5141 H ASP B 251 24.585 79.560 18.077 1.00 0.00 H -ATOM 5142 N VAL B 252 24.307 76.920 19.827 1.00 6.90 N -ATOM 5143 CA VAL B 252 24.255 75.535 20.270 1.00 4.48 C -ATOM 5144 C VAL B 252 25.645 74.984 20.481 1.00 9.90 C -ATOM 5145 O VAL B 252 25.902 74.474 21.572 1.00 14.64 O -ATOM 5146 CB VAL B 252 23.549 74.664 19.263 1.00 3.84 C -ATOM 5147 CG1 VAL B 252 23.784 73.176 19.447 1.00 2.00 C -ATOM 5148 CG2 VAL B 252 22.082 74.944 19.496 1.00 3.62 C -ATOM 5149 H VAL B 252 23.932 77.195 18.972 1.00 0.00 H -ATOM 5150 N HIS B 253 26.570 75.093 19.509 1.00 16.26 N -ATOM 5151 CA HIS B 253 27.937 74.574 19.638 1.00 13.57 C -ATOM 5152 C HIS B 253 28.638 75.202 20.837 1.00 14.22 C -ATOM 5153 O HIS B 253 29.273 74.454 21.587 1.00 16.31 O -ATOM 5154 CB HIS B 253 28.769 74.859 18.371 1.00 10.67 C -ATOM 5155 CG HIS B 253 30.215 74.330 18.376 1.00 16.20 C -ATOM 5156 ND1 HIS B 253 30.570 73.087 18.049 1.00 17.62 N -ATOM 5157 CD2 HIS B 253 31.358 75.011 18.738 1.00 15.24 C -ATOM 5158 CE1 HIS B 253 31.872 73.007 18.212 1.00 15.84 C -ATOM 5159 NE2 HIS B 253 32.329 74.152 18.637 1.00 15.88 N -ATOM 5160 H HIS B 253 26.318 75.583 18.691 1.00 0.00 H -ATOM 5161 HD1 HIS B 253 30.004 72.309 17.792 1.00 0.00 H -ATOM 5162 HE2 HIS B 253 33.264 74.334 18.867 1.00 0.00 H -ATOM 5163 N ARG B 254 28.593 76.519 21.069 1.00 13.79 N -ATOM 5164 CA ARG B 254 29.228 77.079 22.265 1.00 15.02 C -ATOM 5165 C ARG B 254 28.634 76.481 23.518 1.00 16.74 C -ATOM 5166 O ARG B 254 29.368 76.256 24.467 1.00 22.47 O -ATOM 5167 CB ARG B 254 29.054 78.588 22.378 1.00 15.34 C -ATOM 5168 CG ARG B 254 29.611 79.181 23.695 1.00 16.24 C -ATOM 5169 CD ARG B 254 29.054 80.532 24.103 1.00 19.00 C -ATOM 5170 NE ARG B 254 27.618 80.417 24.321 1.00 21.77 N -ATOM 5171 CZ ARG B 254 26.746 80.910 23.440 1.00 23.02 C -ATOM 5172 NH1 ARG B 254 27.164 81.536 22.335 1.00 28.73 N -ATOM 5173 NH2 ARG B 254 25.459 80.758 23.648 1.00 21.16 N -ATOM 5174 H ARG B 254 28.096 77.116 20.464 1.00 0.00 H -ATOM 5175 HE ARG B 254 27.308 79.919 25.115 1.00 0.00 H -ATOM 5176 HH11 ARG B 254 28.127 81.607 22.082 1.00 0.00 H -ATOM 5177 HH12 ARG B 254 26.461 81.854 21.675 1.00 0.00 H -ATOM 5178 HH21 ARG B 254 25.091 80.268 24.430 1.00 0.00 H -ATOM 5179 HH22 ARG B 254 24.778 81.163 23.002 1.00 0.00 H -ATOM 5180 N THR B 255 27.341 76.228 23.551 1.00 19.03 N -ATOM 5181 CA THR B 255 26.701 75.640 24.696 1.00 16.37 C -ATOM 5182 C THR B 255 27.154 74.183 24.747 1.00 12.82 C -ATOM 5183 O THR B 255 27.447 73.712 25.834 1.00 15.02 O -ATOM 5184 CB THR B 255 25.192 75.935 24.454 1.00 17.04 C -ATOM 5185 OG1 THR B 255 25.063 77.337 24.758 1.00 18.83 O -ATOM 5186 CG2 THR B 255 24.214 75.136 25.279 1.00 19.80 C -ATOM 5187 H THR B 255 26.770 76.484 22.798 1.00 0.00 H -ATOM 5188 HG1 THR B 255 24.117 77.514 24.758 1.00 0.00 H -ATOM 5189 N LEU B 256 27.341 73.428 23.681 1.00 8.99 N -ATOM 5190 CA LEU B 256 27.907 72.100 23.794 1.00 13.47 C -ATOM 5191 C LEU B 256 29.317 72.126 24.434 1.00 19.71 C -ATOM 5192 O LEU B 256 29.672 71.166 25.137 1.00 25.97 O -ATOM 5193 CB LEU B 256 27.979 71.484 22.408 1.00 8.68 C -ATOM 5194 CG LEU B 256 28.742 70.209 22.166 1.00 5.79 C -ATOM 5195 CD1 LEU B 256 28.128 69.079 22.963 1.00 5.05 C -ATOM 5196 CD2 LEU B 256 28.678 69.867 20.701 1.00 2.60 C -ATOM 5197 H LEU B 256 27.121 73.783 22.801 1.00 0.00 H -ATOM 5198 N VAL B 257 30.159 73.171 24.268 1.00 19.21 N -ATOM 5199 CA VAL B 257 31.497 73.183 24.877 1.00 17.54 C -ATOM 5200 C VAL B 257 31.626 73.945 26.207 1.00 22.29 C -ATOM 5201 O VAL B 257 32.307 73.447 27.108 1.00 26.46 O -ATOM 5202 CB VAL B 257 32.580 73.743 23.900 1.00 16.62 C -ATOM 5203 CG1 VAL B 257 32.593 72.867 22.677 1.00 20.50 C -ATOM 5204 CG2 VAL B 257 32.298 75.150 23.413 1.00 15.41 C -ATOM 5205 H VAL B 257 29.841 73.931 23.740 1.00 0.00 H -ATOM 5206 N TYR B 258 31.065 75.123 26.495 1.00 25.10 N -ATOM 5207 CA TYR B 258 31.267 75.733 27.808 1.00 28.34 C -ATOM 5208 C TYR B 258 30.084 75.509 28.747 1.00 27.85 C -ATOM 5209 O TYR B 258 30.041 75.991 29.917 1.00 31.16 O -ATOM 5210 CB TYR B 258 31.500 77.241 27.701 1.00 33.92 C -ATOM 5211 CG TYR B 258 32.664 77.720 26.826 1.00 36.10 C -ATOM 5212 CD1 TYR B 258 33.993 77.424 27.086 1.00 34.50 C -ATOM 5213 CD2 TYR B 258 32.328 78.528 25.765 1.00 37.67 C -ATOM 5214 CE1 TYR B 258 34.969 77.939 26.252 1.00 38.76 C -ATOM 5215 CE2 TYR B 258 33.289 79.048 24.939 1.00 38.72 C -ATOM 5216 CZ TYR B 258 34.601 78.736 25.173 1.00 40.41 C -ATOM 5217 OH TYR B 258 35.520 79.243 24.269 1.00 41.22 O -ATOM 5218 H TYR B 258 30.482 75.564 25.843 1.00 0.00 H -ATOM 5219 HH TYR B 258 35.046 79.655 23.548 1.00 0.00 H -ATOM 5220 N GLY B 259 29.151 74.689 28.242 1.00 24.41 N -ATOM 5221 CA GLY B 259 27.932 74.375 28.942 1.00 21.54 C -ATOM 5222 C GLY B 259 27.021 75.587 28.879 1.00 22.29 C -ATOM 5223 O GLY B 259 27.321 76.574 28.192 1.00 24.73 O -ATOM 5224 H GLY B 259 29.217 74.367 27.322 1.00 0.00 H -ATOM 5225 N GLY B 260 25.944 75.537 29.653 1.00 18.99 N -ATOM 5226 CA GLY B 260 24.991 76.607 29.696 1.00 15.05 C -ATOM 5227 C GLY B 260 23.672 76.230 29.071 1.00 14.49 C -ATOM 5228 O GLY B 260 23.517 75.133 28.536 1.00 17.54 O -ATOM 5229 H GLY B 260 25.701 74.704 30.115 1.00 0.00 H -ATOM 5230 N ILE B 261 22.709 77.152 29.155 1.00 16.52 N -ATOM 5231 CA ILE B 261 21.356 76.965 28.646 1.00 15.90 C -ATOM 5232 C ILE B 261 21.173 77.858 27.412 1.00 15.66 C -ATOM 5233 O ILE B 261 21.704 78.973 27.319 1.00 19.96 O -ATOM 5234 CB ILE B 261 20.359 77.309 29.803 1.00 16.71 C -ATOM 5235 CG1 ILE B 261 19.000 76.782 29.448 1.00 21.72 C -ATOM 5236 CG2 ILE B 261 20.166 78.795 30.004 1.00 19.03 C -ATOM 5237 CD1 ILE B 261 18.899 75.252 29.453 1.00 26.78 C -ATOM 5238 H ILE B 261 22.965 78.038 29.480 1.00 0.00 H -ATOM 5239 N PHE B 262 20.481 77.362 26.408 1.00 16.71 N -ATOM 5240 CA PHE B 262 20.207 78.106 25.200 1.00 16.16 C -ATOM 5241 C PHE B 262 18.718 77.994 25.032 1.00 13.28 C -ATOM 5242 O PHE B 262 18.169 76.898 25.175 1.00 10.80 O -ATOM 5243 CB PHE B 262 20.890 77.484 24.005 1.00 13.30 C -ATOM 5244 CG PHE B 262 20.383 78.009 22.676 1.00 14.48 C -ATOM 5245 CD1 PHE B 262 20.549 79.338 22.340 1.00 18.37 C -ATOM 5246 CD2 PHE B 262 19.743 77.146 21.808 1.00 16.41 C -ATOM 5247 CE1 PHE B 262 20.054 79.789 21.128 1.00 19.05 C -ATOM 5248 CE2 PHE B 262 19.274 77.611 20.590 1.00 18.27 C -ATOM 5249 CZ PHE B 262 19.421 78.934 20.242 1.00 15.02 C -ATOM 5250 H PHE B 262 20.122 76.446 26.455 1.00 0.00 H -ATOM 5251 N MET B 263 18.090 79.105 24.687 1.00 14.92 N -ATOM 5252 CA MET B 263 16.664 79.078 24.566 1.00 18.31 C -ATOM 5253 C MET B 263 16.023 79.992 23.563 1.00 21.12 C -ATOM 5254 O MET B 263 16.399 81.138 23.299 1.00 18.55 O -ATOM 5255 CB MET B 263 16.072 79.318 25.940 1.00 16.67 C -ATOM 5256 CG MET B 263 16.758 80.318 26.796 1.00 18.03 C -ATOM 5257 SD MET B 263 16.583 79.811 28.515 1.00 27.95 S -ATOM 5258 CE MET B 263 16.586 81.481 29.074 1.00 19.25 C -ATOM 5259 H MET B 263 18.561 79.939 24.472 1.00 0.00 H -ATOM 5260 N TYR B 264 14.989 79.327 23.073 1.00 26.65 N -ATOM 5261 CA TYR B 264 14.074 79.901 22.140 1.00 31.47 C -ATOM 5262 C TYR B 264 12.591 79.695 22.462 1.00 36.02 C -ATOM 5263 O TYR B 264 11.976 78.775 21.910 1.00 30.85 O -ATOM 5264 CB TYR B 264 14.387 79.339 20.792 1.00 36.04 C -ATOM 5265 CG TYR B 264 14.097 80.479 19.871 1.00 38.94 C -ATOM 5266 CD1 TYR B 264 15.055 81.455 19.790 1.00 42.74 C -ATOM 5267 CD2 TYR B 264 12.865 80.624 19.286 1.00 40.47 C -ATOM 5268 CE1 TYR B 264 14.758 82.629 19.139 1.00 47.47 C -ATOM 5269 CE2 TYR B 264 12.564 81.794 18.641 1.00 43.34 C -ATOM 5270 CZ TYR B 264 13.518 82.789 18.551 1.00 46.97 C -ATOM 5271 OH TYR B 264 13.268 83.953 17.827 1.00 50.18 O -ATOM 5272 H TYR B 264 14.849 78.391 23.333 1.00 0.00 H -ATOM 5273 HH TYR B 264 14.110 84.485 17.833 1.00 0.00 H -ATOM 5274 N PRO B 265 12.023 80.558 23.325 1.00 40.11 N -ATOM 5275 CA PRO B 265 10.618 80.593 23.765 1.00 46.86 C -ATOM 5276 C PRO B 265 9.699 81.720 23.224 1.00 52.83 C -ATOM 5277 O PRO B 265 8.682 82.071 23.842 1.00 55.14 O -ATOM 5278 CB PRO B 265 10.779 80.625 25.266 1.00 45.67 C -ATOM 5279 CG PRO B 265 11.842 81.694 25.406 1.00 41.75 C -ATOM 5280 CD PRO B 265 12.802 81.342 24.288 1.00 40.91 C -ATOM 5281 N ALA B 266 9.982 82.193 22.001 1.00 57.98 N -ATOM 5282 CA ALA B 266 9.472 83.406 21.322 1.00 59.79 C -ATOM 5283 C ALA B 266 8.147 84.182 21.444 1.00 59.94 C -ATOM 5284 O ALA B 266 8.023 85.295 20.902 1.00 56.29 O -ATOM 5285 CB ALA B 266 9.640 83.141 19.841 1.00 59.24 C -ATOM 5286 H ALA B 266 10.523 81.576 21.474 1.00 0.00 H -ATOM 5287 N ASN B 267 7.179 83.687 22.211 1.00 61.98 N -ATOM 5288 CA ASN B 267 5.786 84.117 22.217 1.00 67.63 C -ATOM 5289 C ASN B 267 5.144 84.720 20.974 1.00 69.09 C -ATOM 5290 O ASN B 267 4.197 84.067 20.505 1.00 69.51 O -ATOM 5291 CB ASN B 267 5.424 85.124 23.337 1.00 67.81 C -ATOM 5292 CG ASN B 267 3.895 85.354 23.366 1.00 67.06 C -ATOM 5293 OD1 ASN B 267 3.118 84.389 23.284 1.00 66.93 O -ATOM 5294 ND2 ASN B 267 3.389 86.581 23.397 1.00 66.52 N -ATOM 5295 H ASN B 267 7.462 83.045 22.889 1.00 0.00 H -ATOM 5296 HD21 ASN B 267 2.414 86.663 23.443 1.00 0.00 H -ATOM 5297 HD22 ASN B 267 4.001 87.347 23.420 1.00 0.00 H -ATOM 5298 N LYS B 268 5.533 85.883 20.423 1.00 69.55 N -ATOM 5299 CA LYS B 268 4.815 86.419 19.280 1.00 71.15 C -ATOM 5300 C LYS B 268 5.192 85.817 17.922 1.00 72.28 C -ATOM 5301 O LYS B 268 4.773 86.270 16.856 1.00 73.16 O -ATOM 5302 CB LYS B 268 4.981 87.940 19.313 1.00 70.67 C -ATOM 5303 CG LYS B 268 3.587 88.583 19.157 1.00 72.98 C -ATOM 5304 CD LYS B 268 2.481 87.955 20.047 1.00 71.84 C -ATOM 5305 CE LYS B 268 1.031 88.241 19.590 1.00 71.73 C -ATOM 5306 NZ LYS B 268 0.708 87.777 18.246 1.00 70.68 N -ATOM 5307 H LYS B 268 6.372 86.302 20.719 1.00 0.00 H -ATOM 5308 HZ1 LYS B 268 0.783 86.763 18.031 1.00 0.00 H -ATOM 5309 HZ2 LYS B 268 -0.221 88.124 17.906 1.00 0.00 H -ATOM 5310 HZ3 LYS B 268 1.300 88.257 17.530 1.00 0.00 H -ATOM 5311 N LYS B 269 6.027 84.775 18.036 1.00 73.60 N -ATOM 5312 CA LYS B 269 6.354 83.762 17.036 1.00 70.06 C -ATOM 5313 C LYS B 269 5.709 82.730 17.979 1.00 64.76 C -ATOM 5314 O LYS B 269 6.228 82.402 19.047 1.00 64.99 O -ATOM 5315 CB LYS B 269 7.892 83.625 16.908 1.00 72.86 C -ATOM 5316 CG LYS B 269 8.651 84.883 16.383 1.00 78.68 C -ATOM 5317 CD LYS B 269 10.176 84.844 16.650 1.00 82.26 C -ATOM 5318 CE LYS B 269 11.038 86.005 16.093 1.00 82.75 C -ATOM 5319 NZ LYS B 269 12.444 86.020 16.555 1.00 85.59 N -ATOM 5320 H LYS B 269 6.490 84.673 18.891 1.00 0.00 H -ATOM 5321 HZ1 LYS B 269 12.548 86.106 17.584 1.00 0.00 H -ATOM 5322 HZ2 LYS B 269 13.055 85.230 16.282 1.00 0.00 H -ATOM 5323 HZ3 LYS B 269 13.000 86.823 16.184 1.00 0.00 H -ATOM 5324 N SER B 270 4.486 82.315 17.672 1.00 57.03 N -ATOM 5325 CA SER B 270 3.627 81.691 18.660 1.00 50.82 C -ATOM 5326 C SER B 270 3.603 80.262 19.171 1.00 47.29 C -ATOM 5327 O SER B 270 3.463 80.194 20.399 1.00 44.32 O -ATOM 5328 CB SER B 270 2.237 82.126 18.212 1.00 51.71 C -ATOM 5329 OG SER B 270 2.254 83.549 18.106 1.00 52.35 O -ATOM 5330 H SER B 270 4.113 82.558 16.802 1.00 0.00 H -ATOM 5331 HG SER B 270 2.747 83.879 18.871 1.00 0.00 H -ATOM 5332 N PRO B 271 3.736 79.099 18.508 1.00 44.69 N -ATOM 5333 CA PRO B 271 4.484 77.946 19.013 1.00 45.52 C -ATOM 5334 C PRO B 271 5.925 78.434 19.111 1.00 50.53 C -ATOM 5335 O PRO B 271 6.837 78.072 18.357 1.00 47.54 O -ATOM 5336 CB PRO B 271 4.250 76.878 17.977 1.00 43.62 C -ATOM 5337 CG PRO B 271 2.875 77.210 17.478 1.00 42.37 C -ATOM 5338 CD PRO B 271 3.013 78.712 17.305 1.00 45.39 C -ATOM 5339 N LYS B 272 5.995 79.232 20.183 1.00 54.58 N -ATOM 5340 CA LYS B 272 7.061 80.143 20.496 1.00 56.67 C -ATOM 5341 C LYS B 272 8.485 79.716 20.397 1.00 57.28 C -ATOM 5342 O LYS B 272 9.341 79.624 21.268 1.00 56.85 O -ATOM 5343 CB LYS B 272 6.750 80.735 21.858 1.00 60.24 C -ATOM 5344 CG LYS B 272 6.492 79.954 23.125 1.00 64.22 C -ATOM 5345 CD LYS B 272 5.714 80.920 24.036 1.00 69.69 C -ATOM 5346 CE LYS B 272 4.177 80.991 23.771 1.00 72.61 C -ATOM 5347 NZ LYS B 272 3.670 81.773 22.635 1.00 73.82 N -ATOM 5348 H LYS B 272 5.266 79.147 20.827 1.00 0.00 H -ATOM 5349 HZ1 LYS B 272 4.086 81.471 21.732 1.00 0.00 H -ATOM 5350 HZ2 LYS B 272 2.645 81.628 22.545 1.00 0.00 H -ATOM 5351 HZ3 LYS B 272 3.784 82.801 22.776 1.00 0.00 H -ATOM 5352 N GLY B 273 8.660 79.749 19.115 1.00 54.94 N -ATOM 5353 CA GLY B 273 9.871 79.382 18.503 1.00 51.73 C -ATOM 5354 C GLY B 273 9.677 79.842 17.102 1.00 50.03 C -ATOM 5355 O GLY B 273 8.552 79.954 16.568 1.00 47.21 O -ATOM 5356 H GLY B 273 7.919 79.972 18.505 1.00 0.00 H -ATOM 5357 N LYS B 274 10.782 80.264 16.574 1.00 48.91 N -ATOM 5358 CA LYS B 274 10.930 80.622 15.185 1.00 49.18 C -ATOM 5359 C LYS B 274 11.390 79.302 14.564 1.00 45.79 C -ATOM 5360 O LYS B 274 11.029 78.972 13.439 1.00 49.86 O -ATOM 5361 CB LYS B 274 11.962 81.757 15.149 1.00 48.82 C -ATOM 5362 CG LYS B 274 12.534 82.330 13.867 1.00 51.47 C -ATOM 5363 CD LYS B 274 13.374 83.534 14.297 1.00 54.23 C -ATOM 5364 CE LYS B 274 14.362 83.930 13.204 1.00 59.36 C -ATOM 5365 NZ LYS B 274 15.392 84.873 13.589 1.00 62.73 N -ATOM 5366 H LYS B 274 11.581 80.276 17.137 1.00 0.00 H -ATOM 5367 HZ1 LYS B 274 15.769 84.719 14.542 1.00 0.00 H -ATOM 5368 HZ2 LYS B 274 16.176 84.748 12.878 1.00 0.00 H -ATOM 5369 HZ3 LYS B 274 15.094 85.859 13.597 1.00 0.00 H -ATOM 5370 N LEU B 275 12.084 78.499 15.382 1.00 38.21 N -ATOM 5371 CA LEU B 275 12.857 77.377 14.924 1.00 33.09 C -ATOM 5372 C LEU B 275 12.021 76.227 14.461 1.00 32.43 C -ATOM 5373 O LEU B 275 11.104 75.822 15.160 1.00 30.17 O -ATOM 5374 CB LEU B 275 13.773 76.968 16.048 1.00 31.82 C -ATOM 5375 CG LEU B 275 14.827 77.974 16.525 1.00 28.97 C -ATOM 5376 CD1 LEU B 275 15.631 77.426 17.683 1.00 25.90 C -ATOM 5377 CD2 LEU B 275 15.771 78.259 15.391 1.00 27.21 C -ATOM 5378 H LEU B 275 11.962 78.589 16.346 1.00 0.00 H -ATOM 5379 N ARG B 276 12.337 75.690 13.301 1.00 31.98 N -ATOM 5380 CA ARG B 276 11.582 74.563 12.804 1.00 36.37 C -ATOM 5381 C ARG B 276 12.027 73.247 13.403 1.00 36.25 C -ATOM 5382 O ARG B 276 13.207 73.054 13.706 1.00 34.42 O -ATOM 5383 CB ARG B 276 11.725 74.424 11.313 1.00 41.60 C -ATOM 5384 CG ARG B 276 10.853 75.398 10.577 1.00 49.14 C -ATOM 5385 CD ARG B 276 11.327 76.824 10.758 1.00 54.56 C -ATOM 5386 NE ARG B 276 11.103 77.552 9.531 1.00 61.65 N -ATOM 5387 CZ ARG B 276 12.110 77.938 8.724 1.00 63.75 C -ATOM 5388 NH1 ARG B 276 13.426 77.750 8.979 1.00 63.15 N -ATOM 5389 NH2 ARG B 276 11.726 78.552 7.605 1.00 66.50 N -ATOM 5390 H ARG B 276 13.113 76.035 12.810 1.00 0.00 H -ATOM 5391 HE ARG B 276 10.170 77.776 9.324 1.00 0.00 H -ATOM 5392 HH11 ARG B 276 13.806 77.284 9.799 1.00 0.00 H -ATOM 5393 HH12 ARG B 276 14.127 78.041 8.311 1.00 0.00 H -ATOM 5394 HH21 ARG B 276 10.783 78.660 7.314 1.00 0.00 H -ATOM 5395 HH22 ARG B 276 12.429 78.802 6.913 1.00 0.00 H -ATOM 5396 N LEU B 277 11.113 72.278 13.512 1.00 34.42 N -ATOM 5397 CA LEU B 277 11.437 70.998 14.100 1.00 30.40 C -ATOM 5398 C LEU B 277 12.297 70.168 13.199 1.00 29.34 C -ATOM 5399 O LEU B 277 13.455 70.010 13.561 1.00 28.50 O -ATOM 5400 CB LEU B 277 10.184 70.216 14.450 1.00 31.66 C -ATOM 5401 CG LEU B 277 9.785 70.306 15.913 1.00 29.51 C -ATOM 5402 CD1 LEU B 277 8.330 69.963 16.071 1.00 34.27 C -ATOM 5403 CD2 LEU B 277 10.588 69.356 16.724 1.00 26.78 C -ATOM 5404 H LEU B 277 10.193 72.462 13.250 1.00 0.00 H -ATOM 5405 N LEU B 278 11.848 69.722 12.023 1.00 29.44 N -ATOM 5406 CA LEU B 278 12.631 68.746 11.265 1.00 31.95 C -ATOM 5407 C LEU B 278 14.070 69.050 10.954 1.00 28.95 C -ATOM 5408 O LEU B 278 14.881 68.132 11.021 1.00 25.68 O -ATOM 5409 CB LEU B 278 11.988 68.400 9.918 1.00 35.66 C -ATOM 5410 CG LEU B 278 10.786 67.451 9.882 1.00 38.25 C -ATOM 5411 CD1 LEU B 278 10.440 67.223 8.426 1.00 39.29 C -ATOM 5412 CD2 LEU B 278 11.089 66.099 10.539 1.00 40.60 C -ATOM 5413 H LEU B 278 10.982 70.025 11.682 1.00 0.00 H -ATOM 5414 N TYR B 279 14.324 70.322 10.618 1.00 26.27 N -ATOM 5415 CA TYR B 279 15.654 70.795 10.272 1.00 23.57 C -ATOM 5416 C TYR B 279 16.334 71.496 11.428 1.00 22.07 C -ATOM 5417 O TYR B 279 17.321 70.954 11.908 1.00 23.52 O -ATOM 5418 CB TYR B 279 15.696 71.791 9.106 1.00 23.09 C -ATOM 5419 CG TYR B 279 14.433 72.480 8.633 1.00 22.71 C -ATOM 5420 CD1 TYR B 279 13.422 71.761 8.037 1.00 21.82 C -ATOM 5421 CD2 TYR B 279 14.350 73.845 8.708 1.00 24.46 C -ATOM 5422 CE1 TYR B 279 12.352 72.412 7.488 1.00 20.73 C -ATOM 5423 CE2 TYR B 279 13.278 74.496 8.150 1.00 24.79 C -ATOM 5424 CZ TYR B 279 12.310 73.772 7.515 1.00 21.43 C -ATOM 5425 OH TYR B 279 11.322 74.419 6.811 1.00 21.40 O -ATOM 5426 H TYR B 279 13.603 70.968 10.723 1.00 0.00 H -ATOM 5427 HH TYR B 279 11.764 74.863 6.061 1.00 0.00 H -ATOM 5428 N GLU B 280 15.927 72.670 11.900 1.00 19.52 N -ATOM 5429 CA GLU B 280 16.581 73.234 13.060 1.00 20.13 C -ATOM 5430 C GLU B 280 16.505 72.459 14.391 1.00 20.47 C -ATOM 5431 O GLU B 280 17.490 71.809 14.773 1.00 28.07 O -ATOM 5432 CB GLU B 280 16.029 74.622 13.197 1.00 19.82 C -ATOM 5433 CG GLU B 280 16.568 75.417 12.027 1.00 20.96 C -ATOM 5434 CD GLU B 280 15.566 76.426 11.585 1.00 19.53 C -ATOM 5435 OE1 GLU B 280 15.496 77.521 12.110 1.00 18.59 O -ATOM 5436 OE2 GLU B 280 14.748 76.057 10.762 1.00 22.29 O -ATOM 5437 H GLU B 280 15.283 73.222 11.415 1.00 0.00 H -ATOM 5438 N CYS B 281 15.417 72.457 15.163 1.00 18.59 N -ATOM 5439 CA CYS B 281 15.356 71.837 16.486 1.00 16.98 C -ATOM 5440 C CYS B 281 15.776 70.384 16.692 1.00 19.42 C -ATOM 5441 O CYS B 281 16.466 70.012 17.652 1.00 16.73 O -ATOM 5442 CB CYS B 281 13.973 71.945 17.008 1.00 15.14 C -ATOM 5443 SG CYS B 281 13.450 73.651 16.976 1.00 17.35 S -ATOM 5444 H CYS B 281 14.643 72.962 14.852 1.00 0.00 H -ATOM 5445 N ASN B 282 15.364 69.553 15.752 1.00 22.85 N -ATOM 5446 CA ASN B 282 15.543 68.143 15.931 1.00 22.53 C -ATOM 5447 C ASN B 282 16.982 67.750 15.822 1.00 19.34 C -ATOM 5448 O ASN B 282 17.452 67.168 16.801 1.00 24.14 O -ATOM 5449 CB ASN B 282 14.634 67.378 14.927 1.00 22.89 C -ATOM 5450 CG ASN B 282 13.297 66.918 15.545 1.00 23.27 C -ATOM 5451 OD1 ASN B 282 12.852 67.343 16.615 1.00 21.96 O -ATOM 5452 ND2 ASN B 282 12.606 65.995 14.899 1.00 22.66 N -ATOM 5453 H ASN B 282 14.969 69.902 14.923 1.00 0.00 H -ATOM 5454 HD21 ASN B 282 11.764 65.704 15.311 1.00 0.00 H -ATOM 5455 HD22 ASN B 282 12.955 65.616 14.065 1.00 0.00 H -ATOM 5456 N PRO B 283 17.781 68.052 14.803 1.00 19.37 N -ATOM 5457 CA PRO B 283 19.205 67.771 14.795 1.00 18.95 C -ATOM 5458 C PRO B 283 19.909 68.243 16.047 1.00 19.17 C -ATOM 5459 O PRO B 283 20.651 67.439 16.619 1.00 19.97 O -ATOM 5460 CB PRO B 283 19.717 68.429 13.543 1.00 19.28 C -ATOM 5461 CG PRO B 283 18.586 68.101 12.630 1.00 20.40 C -ATOM 5462 CD PRO B 283 17.378 68.473 13.480 1.00 20.02 C -ATOM 5463 N MET B 284 19.654 69.473 16.518 1.00 16.32 N -ATOM 5464 CA MET B 284 20.311 69.944 17.722 1.00 14.25 C -ATOM 5465 C MET B 284 19.900 69.151 18.962 1.00 13.70 C -ATOM 5466 O MET B 284 20.772 68.662 19.676 1.00 14.77 O -ATOM 5467 CB MET B 284 20.015 71.416 17.874 1.00 17.14 C -ATOM 5468 CG MET B 284 20.666 72.128 16.701 1.00 19.49 C -ATOM 5469 SD MET B 284 22.467 71.938 16.607 1.00 22.11 S -ATOM 5470 CE MET B 284 22.784 73.458 15.797 1.00 15.50 C -ATOM 5471 H MET B 284 19.014 70.046 16.043 1.00 0.00 H -ATOM 5472 N ALA B 285 18.628 68.911 19.244 1.00 12.30 N -ATOM 5473 CA ALA B 285 18.239 68.123 20.381 1.00 9.63 C -ATOM 5474 C ALA B 285 18.854 66.726 20.294 1.00 9.98 C -ATOM 5475 O ALA B 285 19.397 66.289 21.304 1.00 9.31 O -ATOM 5476 CB ALA B 285 16.765 68.032 20.390 1.00 7.20 C -ATOM 5477 H ALA B 285 17.935 69.257 18.642 1.00 0.00 H -ATOM 5478 N TYR B 286 18.882 66.024 19.143 1.00 11.25 N -ATOM 5479 CA TYR B 286 19.598 64.731 19.020 1.00 21.09 C -ATOM 5480 C TYR B 286 21.107 64.848 19.330 1.00 23.75 C -ATOM 5481 O TYR B 286 21.624 63.884 19.915 1.00 22.29 O -ATOM 5482 CB TYR B 286 19.492 64.100 17.599 1.00 20.05 C -ATOM 5483 CG TYR B 286 20.102 62.687 17.435 1.00 23.34 C -ATOM 5484 CD1 TYR B 286 19.386 61.578 17.839 1.00 23.11 C -ATOM 5485 CD2 TYR B 286 21.327 62.467 16.813 1.00 23.92 C -ATOM 5486 CE1 TYR B 286 19.863 60.293 17.623 1.00 23.52 C -ATOM 5487 CE2 TYR B 286 21.794 61.181 16.589 1.00 24.14 C -ATOM 5488 CZ TYR B 286 21.068 60.083 17.008 1.00 24.79 C -ATOM 5489 OH TYR B 286 21.535 58.774 16.865 1.00 28.03 O -ATOM 5490 H TYR B 286 18.437 66.405 18.361 1.00 0.00 H -ATOM 5491 HH TYR B 286 21.431 58.509 15.937 1.00 0.00 H -ATOM 5492 N VAL B 287 21.839 65.940 18.958 1.00 22.40 N -ATOM 5493 CA VAL B 287 23.234 66.123 19.350 1.00 20.89 C -ATOM 5494 C VAL B 287 23.229 66.289 20.876 1.00 23.80 C -ATOM 5495 O VAL B 287 23.729 65.384 21.546 1.00 24.50 O -ATOM 5496 CB VAL B 287 23.929 67.399 18.707 1.00 21.06 C -ATOM 5497 CG1 VAL B 287 25.307 67.579 19.311 1.00 16.12 C -ATOM 5498 CG2 VAL B 287 24.226 67.234 17.215 1.00 18.27 C -ATOM 5499 H VAL B 287 21.400 66.637 18.425 1.00 0.00 H -ATOM 5500 N MET B 288 22.648 67.333 21.495 1.00 21.19 N -ATOM 5501 CA MET B 288 22.665 67.549 22.954 1.00 19.05 C -ATOM 5502 C MET B 288 22.343 66.345 23.795 1.00 20.13 C -ATOM 5503 O MET B 288 22.992 66.069 24.804 1.00 15.88 O -ATOM 5504 CB MET B 288 21.679 68.599 23.388 1.00 21.83 C -ATOM 5505 CG MET B 288 22.139 69.953 22.984 1.00 20.41 C -ATOM 5506 SD MET B 288 23.690 70.252 23.838 1.00 20.87 S -ATOM 5507 CE MET B 288 23.052 71.692 24.610 1.00 21.16 C -ATOM 5508 H MET B 288 22.138 67.947 20.925 1.00 0.00 H -ATOM 5509 N GLU B 289 21.353 65.595 23.343 1.00 22.15 N -ATOM 5510 CA GLU B 289 20.988 64.407 24.050 1.00 25.18 C -ATOM 5511 C GLU B 289 22.065 63.377 23.870 1.00 25.32 C -ATOM 5512 O GLU B 289 22.563 62.920 24.899 1.00 30.89 O -ATOM 5513 CB GLU B 289 19.692 63.858 23.551 1.00 28.33 C -ATOM 5514 CG GLU B 289 18.760 63.912 24.763 1.00 31.16 C -ATOM 5515 CD GLU B 289 17.496 63.123 24.563 1.00 32.18 C -ATOM 5516 OE1 GLU B 289 17.585 61.915 24.293 1.00 34.09 O -ATOM 5517 OE2 GLU B 289 16.412 63.704 24.682 1.00 30.11 O -ATOM 5518 H GLU B 289 20.839 65.852 22.552 1.00 0.00 H -ATOM 5519 N LYS B 290 22.584 63.037 22.692 1.00 21.47 N -ATOM 5520 CA LYS B 290 23.647 62.056 22.641 1.00 20.27 C -ATOM 5521 C LYS B 290 24.955 62.486 23.317 1.00 21.32 C -ATOM 5522 O LYS B 290 25.930 61.738 23.403 1.00 25.04 O -ATOM 5523 CB LYS B 290 23.848 61.704 21.189 1.00 22.85 C -ATOM 5524 CG LYS B 290 22.726 60.753 20.813 1.00 27.76 C -ATOM 5525 CD LYS B 290 23.109 59.486 21.528 1.00 32.06 C -ATOM 5526 CE LYS B 290 22.101 58.367 21.435 1.00 34.46 C -ATOM 5527 NZ LYS B 290 22.753 57.139 21.887 1.00 32.12 N -ATOM 5528 H LYS B 290 22.298 63.497 21.870 1.00 0.00 H -ATOM 5529 HZ1 LYS B 290 23.592 57.013 21.268 1.00 0.00 H -ATOM 5530 HZ2 LYS B 290 23.073 57.224 22.867 1.00 0.00 H -ATOM 5531 HZ3 LYS B 290 22.133 56.321 21.746 1.00 0.00 H -ATOM 5532 N ALA B 291 24.990 63.681 23.872 1.00 18.65 N -ATOM 5533 CA ALA B 291 26.110 64.153 24.616 1.00 19.73 C -ATOM 5534 C ALA B 291 25.710 64.493 26.074 1.00 22.48 C -ATOM 5535 O ALA B 291 26.324 65.312 26.793 1.00 19.24 O -ATOM 5536 CB ALA B 291 26.640 65.359 23.844 1.00 18.72 C -ATOM 5537 H ALA B 291 24.244 64.298 23.716 1.00 0.00 H -ATOM 5538 N GLY B 292 24.657 63.842 26.566 1.00 20.55 N -ATOM 5539 CA GLY B 292 24.240 64.014 27.958 1.00 22.43 C -ATOM 5540 C GLY B 292 23.633 65.369 28.339 1.00 25.62 C -ATOM 5541 O GLY B 292 23.805 65.844 29.475 1.00 23.71 O -ATOM 5542 H GLY B 292 24.113 63.293 25.967 1.00 0.00 H -ATOM 5543 N GLY B 293 22.861 65.979 27.436 1.00 26.68 N -ATOM 5544 CA GLY B 293 22.273 67.289 27.683 1.00 29.80 C -ATOM 5545 C GLY B 293 20.786 67.247 27.419 1.00 26.37 C -ATOM 5546 O GLY B 293 20.299 66.334 26.745 1.00 27.03 O -ATOM 5547 H GLY B 293 22.620 65.533 26.601 1.00 0.00 H -ATOM 5548 N LEU B 294 20.045 68.228 27.911 1.00 27.13 N -ATOM 5549 CA LEU B 294 18.604 68.179 27.745 1.00 31.63 C -ATOM 5550 C LEU B 294 18.038 69.132 26.727 1.00 30.62 C -ATOM 5551 O LEU B 294 18.546 70.242 26.586 1.00 31.90 O -ATOM 5552 CB LEU B 294 17.913 68.469 29.048 1.00 32.65 C -ATOM 5553 CG LEU B 294 17.510 67.336 29.949 1.00 35.37 C -ATOM 5554 CD1 LEU B 294 17.190 67.870 31.341 1.00 37.05 C -ATOM 5555 CD2 LEU B 294 16.344 66.605 29.293 1.00 37.81 C -ATOM 5556 H LEU B 294 20.469 69.032 28.283 1.00 0.00 H -ATOM 5557 N ALA B 295 16.995 68.727 26.023 1.00 30.21 N -ATOM 5558 CA ALA B 295 16.296 69.630 25.132 1.00 34.58 C -ATOM 5559 C ALA B 295 14.798 69.426 25.309 1.00 37.01 C -ATOM 5560 O ALA B 295 14.217 68.410 24.900 1.00 37.53 O -ATOM 5561 CB ALA B 295 16.639 69.356 23.680 1.00 36.62 C -ATOM 5562 H ALA B 295 16.701 67.790 26.069 1.00 0.00 H -ATOM 5563 N THR B 296 14.147 70.390 25.948 1.00 36.37 N -ATOM 5564 CA THR B 296 12.735 70.265 26.216 1.00 35.02 C -ATOM 5565 C THR B 296 12.034 71.366 25.453 1.00 33.67 C -ATOM 5566 O THR B 296 12.586 72.388 25.019 1.00 31.62 O -ATOM 5567 CB THR B 296 12.509 70.342 27.768 1.00 33.63 C -ATOM 5568 OG1 THR B 296 11.121 70.157 27.998 1.00 29.89 O -ATOM 5569 CG2 THR B 296 12.957 71.651 28.379 1.00 31.99 C -ATOM 5570 H THR B 296 14.590 71.255 26.084 1.00 0.00 H -ATOM 5571 HG1 THR B 296 10.957 69.709 28.839 1.00 0.00 H -ATOM 5572 N THR B 297 10.798 71.009 25.198 1.00 31.57 N -ATOM 5573 CA THR B 297 9.880 71.953 24.649 1.00 33.00 C -ATOM 5574 C THR B 297 9.472 72.809 25.818 1.00 31.26 C -ATOM 5575 O THR B 297 8.862 73.852 25.642 1.00 31.20 O -ATOM 5576 CB THR B 297 8.649 71.275 24.104 1.00 33.02 C -ATOM 5577 OG1 THR B 297 8.797 69.860 24.019 1.00 34.03 O -ATOM 5578 CG2 THR B 297 8.409 71.847 22.744 1.00 34.46 C -ATOM 5579 H THR B 297 10.477 70.101 25.334 1.00 0.00 H -ATOM 5580 HG1 THR B 297 7.962 69.589 23.570 1.00 0.00 H -ATOM 5581 N GLY B 298 9.712 72.337 27.035 1.00 31.19 N -ATOM 5582 CA GLY B 298 9.371 73.052 28.242 1.00 34.67 C -ATOM 5583 C GLY B 298 8.138 72.385 28.817 1.00 37.55 C -ATOM 5584 O GLY B 298 7.870 72.457 30.014 1.00 39.39 O -ATOM 5585 H GLY B 298 10.048 71.422 27.130 1.00 0.00 H -ATOM 5586 N LYS B 299 7.294 71.854 27.939 1.00 40.19 N -ATOM 5587 CA LYS B 299 6.198 71.023 28.362 1.00 40.99 C -ATOM 5588 C LYS B 299 6.792 69.652 28.029 1.00 41.02 C -ATOM 5589 O LYS B 299 7.377 69.012 28.908 1.00 40.77 O -ATOM 5590 CB LYS B 299 4.921 71.364 27.555 1.00 40.51 C -ATOM 5591 CG LYS B 299 4.275 72.716 27.887 1.00 41.94 C -ATOM 5592 CD LYS B 299 3.748 72.792 29.329 1.00 45.04 C -ATOM 5593 CE LYS B 299 3.077 74.120 29.679 1.00 45.57 C -ATOM 5594 NZ LYS B 299 2.950 74.265 31.114 1.00 48.30 N -ATOM 5595 H LYS B 299 7.430 72.017 26.986 1.00 0.00 H -ATOM 5596 HZ1 LYS B 299 3.860 74.233 31.612 1.00 0.00 H -ATOM 5597 HZ2 LYS B 299 2.469 75.141 31.419 1.00 0.00 H -ATOM 5598 HZ3 LYS B 299 2.356 73.541 31.570 1.00 0.00 H -ATOM 5599 N GLU B 300 6.782 69.185 26.789 1.00 38.91 N -ATOM 5600 CA GLU B 300 7.330 67.878 26.491 1.00 39.05 C -ATOM 5601 C GLU B 300 8.807 67.906 26.160 1.00 34.55 C -ATOM 5602 O GLU B 300 9.533 68.892 26.316 1.00 32.06 O -ATOM 5603 CB GLU B 300 6.516 67.229 25.343 1.00 42.60 C -ATOM 5604 CG GLU B 300 6.258 67.888 23.982 1.00 47.72 C -ATOM 5605 CD GLU B 300 5.540 69.237 23.934 1.00 50.28 C -ATOM 5606 OE1 GLU B 300 4.856 69.605 24.888 1.00 52.71 O -ATOM 5607 OE2 GLU B 300 5.713 69.959 22.953 1.00 50.37 O -ATOM 5608 H GLU B 300 6.418 69.728 26.064 1.00 0.00 H -ATOM 5609 N ALA B 301 9.307 66.766 25.770 1.00 32.03 N -ATOM 5610 CA ALA B 301 10.678 66.723 25.392 1.00 32.58 C -ATOM 5611 C ALA B 301 10.609 67.007 23.918 1.00 33.57 C -ATOM 5612 O ALA B 301 9.833 66.333 23.244 1.00 30.31 O -ATOM 5613 CB ALA B 301 11.215 65.337 25.646 1.00 31.22 C -ATOM 5614 H ALA B 301 8.752 65.973 25.639 1.00 0.00 H -ATOM 5615 N VAL B 302 11.419 67.927 23.385 1.00 33.58 N -ATOM 5616 CA VAL B 302 11.384 68.244 21.954 1.00 36.35 C -ATOM 5617 C VAL B 302 11.518 67.000 21.077 1.00 39.01 C -ATOM 5618 O VAL B 302 10.859 66.912 20.038 1.00 39.71 O -ATOM 5619 CB VAL B 302 12.517 69.253 21.554 1.00 36.90 C -ATOM 5620 CG1 VAL B 302 12.668 69.369 20.028 1.00 33.15 C -ATOM 5621 CG2 VAL B 302 12.160 70.642 22.070 1.00 36.18 C -ATOM 5622 H VAL B 302 12.061 68.385 23.969 1.00 0.00 H -ATOM 5623 N LEU B 303 12.327 66.022 21.509 1.00 42.04 N -ATOM 5624 CA LEU B 303 12.521 64.813 20.723 1.00 43.30 C -ATOM 5625 C LEU B 303 11.291 63.944 20.518 1.00 43.75 C -ATOM 5626 O LEU B 303 11.247 63.148 19.573 1.00 45.24 O -ATOM 5627 CB LEU B 303 13.618 63.935 21.340 1.00 40.39 C -ATOM 5628 CG LEU B 303 15.069 64.271 21.044 1.00 37.80 C -ATOM 5629 CD1 LEU B 303 15.968 63.072 21.298 1.00 36.38 C -ATOM 5630 CD2 LEU B 303 15.219 64.550 19.560 1.00 38.59 C -ATOM 5631 H LEU B 303 12.787 66.134 22.363 1.00 0.00 H -ATOM 5632 N ASP B 304 10.280 64.127 21.369 1.00 44.54 N -ATOM 5633 CA ASP B 304 9.094 63.288 21.339 1.00 44.51 C -ATOM 5634 C ASP B 304 7.882 63.892 20.623 1.00 42.25 C -ATOM 5635 O ASP B 304 6.835 63.242 20.476 1.00 42.60 O -ATOM 5636 CB ASP B 304 8.747 62.924 22.802 1.00 47.67 C -ATOM 5637 CG ASP B 304 9.843 62.202 23.600 1.00 49.59 C -ATOM 5638 OD1 ASP B 304 10.633 61.427 23.029 1.00 50.14 O -ATOM 5639 OD2 ASP B 304 9.974 62.449 24.812 1.00 50.10 O -ATOM 5640 H ASP B 304 10.300 64.836 22.038 1.00 0.00 H -ATOM 5641 N ILE B 305 7.943 65.137 20.147 1.00 37.43 N -ATOM 5642 CA ILE B 305 6.804 65.735 19.466 1.00 34.31 C -ATOM 5643 C ILE B 305 6.597 65.005 18.133 1.00 37.17 C -ATOM 5644 O ILE B 305 7.546 64.495 17.525 1.00 38.24 O -ATOM 5645 CB ILE B 305 7.058 67.246 19.224 1.00 28.06 C -ATOM 5646 CG1 ILE B 305 7.372 67.926 20.523 1.00 26.01 C -ATOM 5647 CG2 ILE B 305 5.824 67.921 18.650 1.00 25.37 C -ATOM 5648 CD1 ILE B 305 7.775 69.392 20.294 1.00 27.90 C -ATOM 5649 H ILE B 305 8.799 65.613 20.195 1.00 0.00 H -ATOM 5650 N VAL B 306 5.349 64.957 17.662 1.00 42.58 N -ATOM 5651 CA VAL B 306 5.037 64.306 16.403 1.00 47.68 C -ATOM 5652 C VAL B 306 4.794 65.388 15.348 1.00 51.22 C -ATOM 5653 O VAL B 306 4.066 66.379 15.567 1.00 52.25 O -ATOM 5654 CB VAL B 306 3.775 63.414 16.509 1.00 50.37 C -ATOM 5655 CG1 VAL B 306 3.825 62.397 15.341 1.00 48.58 C -ATOM 5656 CG2 VAL B 306 3.682 62.737 17.896 1.00 50.00 C -ATOM 5657 H VAL B 306 4.637 65.435 18.131 1.00 0.00 H -ATOM 5658 N PRO B 307 5.469 65.240 14.204 1.00 52.53 N -ATOM 5659 CA PRO B 307 5.323 66.108 13.041 1.00 53.84 C -ATOM 5660 C PRO B 307 4.010 65.960 12.270 1.00 53.97 C -ATOM 5661 O PRO B 307 3.649 64.848 11.866 1.00 56.20 O -ATOM 5662 CB PRO B 307 6.530 65.785 12.186 1.00 52.19 C -ATOM 5663 CG PRO B 307 7.517 65.236 13.174 1.00 52.96 C -ATOM 5664 CD PRO B 307 6.631 64.373 14.041 1.00 50.90 C -ATOM 5665 N THR B 308 3.303 67.067 12.065 1.00 52.12 N -ATOM 5666 CA THR B 308 2.083 67.157 11.281 1.00 50.87 C -ATOM 5667 C THR B 308 2.421 67.768 9.915 1.00 46.56 C -ATOM 5668 O THR B 308 1.882 67.355 8.886 1.00 45.49 O -ATOM 5669 CB THR B 308 1.094 68.014 12.087 1.00 49.75 C -ATOM 5670 OG1 THR B 308 1.742 69.265 12.320 1.00 51.81 O -ATOM 5671 CG2 THR B 308 0.707 67.387 13.431 1.00 49.26 C -ATOM 5672 H THR B 308 3.607 67.901 12.464 1.00 0.00 H -ATOM 5673 HG1 THR B 308 1.138 69.848 12.785 1.00 0.00 H -ATOM 5674 N ASP B 309 3.289 68.784 9.897 1.00 44.02 N -ATOM 5675 CA ASP B 309 3.798 69.322 8.652 1.00 40.57 C -ATOM 5676 C ASP B 309 5.296 69.492 8.781 1.00 38.24 C -ATOM 5677 O ASP B 309 5.815 69.774 9.855 1.00 35.31 O -ATOM 5678 CB ASP B 309 3.254 70.710 8.277 1.00 43.47 C -ATOM 5679 CG ASP B 309 3.685 71.109 6.856 1.00 46.01 C -ATOM 5680 OD1 ASP B 309 3.668 70.253 5.937 1.00 47.03 O -ATOM 5681 OD2 ASP B 309 4.130 72.244 6.677 1.00 44.12 O -ATOM 5682 H ASP B 309 3.615 69.166 10.743 1.00 0.00 H -ATOM 5683 N ILE B 310 5.980 69.381 7.634 1.00 34.52 N -ATOM 5684 CA ILE B 310 7.433 69.483 7.517 1.00 26.93 C -ATOM 5685 C ILE B 310 8.044 70.749 8.098 1.00 30.02 C -ATOM 5686 O ILE B 310 9.082 70.715 8.784 1.00 31.31 O -ATOM 5687 CB ILE B 310 7.963 69.403 6.023 1.00 23.96 C -ATOM 5688 CG1 ILE B 310 7.178 70.216 5.000 1.00 22.32 C -ATOM 5689 CG2 ILE B 310 7.956 67.942 5.663 1.00 19.75 C -ATOM 5690 CD1 ILE B 310 7.698 70.004 3.562 1.00 21.61 C -ATOM 5691 H ILE B 310 5.421 69.327 6.835 1.00 0.00 H -ATOM 5692 N HIS B 311 7.430 71.898 7.817 1.00 28.87 N -ATOM 5693 CA HIS B 311 8.014 73.164 8.222 1.00 27.23 C -ATOM 5694 C HIS B 311 7.389 73.651 9.532 1.00 26.11 C -ATOM 5695 O HIS B 311 7.151 74.828 9.818 1.00 27.58 O -ATOM 5696 CB HIS B 311 7.826 74.115 7.014 1.00 24.56 C -ATOM 5697 CG HIS B 311 8.612 73.706 5.752 1.00 24.85 C -ATOM 5698 ND1 HIS B 311 9.343 72.594 5.654 1.00 24.85 N -ATOM 5699 CD2 HIS B 311 8.682 74.360 4.551 1.00 24.29 C -ATOM 5700 CE1 HIS B 311 9.830 72.533 4.441 1.00 24.73 C -ATOM 5701 NE2 HIS B 311 9.419 73.590 3.799 1.00 26.53 N -ATOM 5702 H HIS B 311 6.504 71.886 7.471 1.00 0.00 H -ATOM 5703 HD1 HIS B 311 9.671 72.055 6.400 1.00 0.00 H -ATOM 5704 HE2 HIS B 311 9.729 73.794 2.885 1.00 0.00 H -ATOM 5705 N GLN B 312 7.179 72.690 10.413 1.00 24.81 N -ATOM 5706 CA GLN B 312 6.530 72.949 11.662 1.00 26.61 C -ATOM 5707 C GLN B 312 7.462 73.570 12.675 1.00 27.22 C -ATOM 5708 O GLN B 312 8.407 72.905 13.111 1.00 27.46 O -ATOM 5709 CB GLN B 312 6.029 71.650 12.112 1.00 27.69 C -ATOM 5710 CG GLN B 312 5.044 71.647 13.225 1.00 30.73 C -ATOM 5711 CD GLN B 312 4.799 70.205 13.583 1.00 31.73 C -ATOM 5712 OE1 GLN B 312 4.633 69.382 12.682 1.00 30.73 O -ATOM 5713 NE2 GLN B 312 4.789 69.842 14.865 1.00 32.04 N -ATOM 5714 H GLN B 312 7.486 71.779 10.223 1.00 0.00 H -ATOM 5715 HE21 GLN B 312 4.608 68.900 15.068 1.00 0.00 H -ATOM 5716 HE22 GLN B 312 4.966 70.534 15.535 1.00 0.00 H -ATOM 5717 N ARG B 313 7.231 74.860 12.959 1.00 27.08 N -ATOM 5718 CA ARG B 313 7.930 75.587 14.018 1.00 28.03 C -ATOM 5719 C ARG B 313 7.733 74.949 15.391 1.00 23.86 C -ATOM 5720 O ARG B 313 6.859 74.092 15.543 1.00 21.24 O -ATOM 5721 CB ARG B 313 7.459 77.055 14.055 1.00 31.60 C -ATOM 5722 CG ARG B 313 6.101 77.390 14.681 1.00 43.96 C -ATOM 5723 CD ARG B 313 4.955 76.582 14.039 1.00 53.41 C -ATOM 5724 NE ARG B 313 3.603 77.079 14.247 1.00 58.04 N -ATOM 5725 CZ ARG B 313 2.560 76.583 13.549 1.00 60.93 C -ATOM 5726 NH1 ARG B 313 2.730 75.589 12.646 1.00 58.77 N -ATOM 5727 NH2 ARG B 313 1.326 77.072 13.755 1.00 61.72 N -ATOM 5728 H ARG B 313 6.685 75.366 12.327 1.00 0.00 H -ATOM 5729 HE ARG B 313 3.482 77.817 14.879 1.00 0.00 H -ATOM 5730 HH11 ARG B 313 3.621 75.227 12.395 1.00 0.00 H -ATOM 5731 HH12 ARG B 313 1.946 75.377 12.034 1.00 0.00 H -ATOM 5732 HH21 ARG B 313 1.097 77.854 14.336 1.00 0.00 H -ATOM 5733 HH22 ARG B 313 0.595 76.789 13.108 1.00 0.00 H -ATOM 5734 N ALA B 314 8.541 75.336 16.371 1.00 21.02 N -ATOM 5735 CA ALA B 314 8.497 74.837 17.741 1.00 23.40 C -ATOM 5736 C ALA B 314 9.538 75.535 18.642 1.00 24.23 C -ATOM 5737 O ALA B 314 10.517 76.147 18.159 1.00 27.04 O -ATOM 5738 CB ALA B 314 8.795 73.334 17.808 1.00 22.21 C -ATOM 5739 H ALA B 314 9.297 75.925 16.150 1.00 0.00 H -ATOM 5740 N PRO B 315 9.336 75.541 19.962 1.00 17.80 N -ATOM 5741 CA PRO B 315 10.338 75.932 20.931 1.00 21.10 C -ATOM 5742 C PRO B 315 11.375 74.902 21.384 1.00 25.40 C -ATOM 5743 O PRO B 315 11.108 73.706 21.580 1.00 27.31 O -ATOM 5744 CB PRO B 315 9.523 76.471 22.064 1.00 17.36 C -ATOM 5745 CG PRO B 315 8.328 75.604 22.018 1.00 17.09 C -ATOM 5746 CD PRO B 315 8.031 75.715 20.553 1.00 17.50 C -ATOM 5747 N ILE B 316 12.582 75.424 21.628 1.00 27.98 N -ATOM 5748 CA ILE B 316 13.724 74.613 21.969 1.00 24.47 C -ATOM 5749 C ILE B 316 14.405 75.326 23.116 1.00 22.96 C -ATOM 5750 O ILE B 316 14.653 76.537 23.124 1.00 20.76 O -ATOM 5751 CB ILE B 316 14.551 74.496 20.636 1.00 25.12 C -ATOM 5752 CG1 ILE B 316 14.851 73.038 20.357 1.00 26.14 C -ATOM 5753 CG2 ILE B 316 15.873 75.221 20.699 1.00 28.24 C -ATOM 5754 CD1 ILE B 316 15.920 72.322 21.208 1.00 23.38 C -ATOM 5755 H ILE B 316 12.675 76.400 21.648 1.00 0.00 H -ATOM 5756 N ILE B 317 14.578 74.556 24.154 1.00 21.42 N -ATOM 5757 CA ILE B 317 15.374 74.960 25.287 1.00 20.92 C -ATOM 5758 C ILE B 317 16.343 73.812 25.265 1.00 25.51 C -ATOM 5759 O ILE B 317 15.904 72.654 25.308 1.00 28.65 O -ATOM 5760 CB ILE B 317 14.701 74.853 26.633 1.00 17.34 C -ATOM 5761 CG1 ILE B 317 13.408 75.617 26.627 1.00 16.47 C -ATOM 5762 CG2 ILE B 317 15.705 75.271 27.700 1.00 18.75 C -ATOM 5763 CD1 ILE B 317 13.536 77.041 26.158 1.00 15.47 C -ATOM 5764 H ILE B 317 14.169 73.659 24.187 1.00 0.00 H -ATOM 5765 N LEU B 318 17.630 74.042 25.221 1.00 26.17 N -ATOM 5766 CA LEU B 318 18.522 72.912 25.206 1.00 26.30 C -ATOM 5767 C LEU B 318 19.767 73.271 25.991 1.00 23.12 C -ATOM 5768 O LEU B 318 20.163 74.437 25.970 1.00 22.54 O -ATOM 5769 CB LEU B 318 18.782 72.533 23.707 1.00 27.99 C -ATOM 5770 CG LEU B 318 19.367 73.394 22.576 1.00 25.46 C -ATOM 5771 CD1 LEU B 318 20.808 73.741 22.842 1.00 23.95 C -ATOM 5772 CD2 LEU B 318 19.435 72.576 21.293 1.00 26.48 C -ATOM 5773 H LEU B 318 17.996 74.954 25.269 1.00 0.00 H -ATOM 5774 N GLY B 319 20.398 72.379 26.725 1.00 21.01 N -ATOM 5775 CA GLY B 319 21.583 72.783 27.436 1.00 21.39 C -ATOM 5776 C GLY B 319 22.161 71.677 28.257 1.00 18.71 C -ATOM 5777 O GLY B 319 21.797 70.496 28.118 1.00 16.77 O -ATOM 5778 H GLY B 319 20.069 71.456 26.792 1.00 0.00 H -ATOM 5779 N SER B 320 23.093 72.082 29.091 1.00 18.00 N -ATOM 5780 CA SER B 320 23.650 71.223 30.106 1.00 22.42 C -ATOM 5781 C SER B 320 22.520 70.750 31.001 1.00 22.28 C -ATOM 5782 O SER B 320 21.580 71.508 31.259 1.00 22.39 O -ATOM 5783 CB SER B 320 24.656 71.988 30.911 1.00 21.42 C -ATOM 5784 OG SER B 320 24.357 73.371 30.821 1.00 30.08 O -ATOM 5785 H SER B 320 23.459 72.991 29.018 1.00 0.00 H -ATOM 5786 HG SER B 320 23.521 73.481 31.318 1.00 0.00 H -ATOM 5787 N PRO B 321 22.545 69.509 31.459 1.00 24.09 N -ATOM 5788 CA PRO B 321 21.429 68.870 32.093 1.00 27.92 C -ATOM 5789 C PRO B 321 20.816 69.570 33.273 1.00 29.39 C -ATOM 5790 O PRO B 321 19.649 69.985 33.226 1.00 29.93 O -ATOM 5791 CB PRO B 321 21.934 67.496 32.441 1.00 27.52 C -ATOM 5792 CG PRO B 321 23.430 67.592 32.336 1.00 28.08 C -ATOM 5793 CD PRO B 321 23.579 68.528 31.173 1.00 26.59 C -ATOM 5794 N GLU B 322 21.638 69.817 34.285 1.00 31.42 N -ATOM 5795 CA GLU B 322 21.107 70.328 35.534 1.00 35.66 C -ATOM 5796 C GLU B 322 20.554 71.745 35.463 1.00 35.52 C -ATOM 5797 O GLU B 322 19.888 72.200 36.401 1.00 38.19 O -ATOM 5798 CB GLU B 322 22.203 70.215 36.573 1.00 35.34 C -ATOM 5799 CG GLU B 322 22.285 68.857 37.282 1.00 37.83 C -ATOM 5800 CD GLU B 322 23.594 68.560 38.001 1.00 39.31 C -ATOM 5801 OE1 GLU B 322 24.510 69.392 37.989 1.00 44.07 O -ATOM 5802 OE2 GLU B 322 23.778 67.484 38.563 1.00 36.79 O -ATOM 5803 H GLU B 322 22.608 69.724 34.163 1.00 0.00 H -ATOM 5804 N ASP B 323 20.838 72.434 34.366 1.00 32.14 N -ATOM 5805 CA ASP B 323 20.295 73.742 34.107 1.00 28.26 C -ATOM 5806 C ASP B 323 18.938 73.609 33.437 1.00 29.86 C -ATOM 5807 O ASP B 323 17.982 74.282 33.850 1.00 33.08 O -ATOM 5808 CB ASP B 323 21.242 74.506 33.207 1.00 28.78 C -ATOM 5809 CG ASP B 323 22.395 75.123 33.970 1.00 30.32 C -ATOM 5810 OD1 ASP B 323 22.164 76.059 34.759 1.00 32.00 O -ATOM 5811 OD2 ASP B 323 23.514 74.658 33.755 1.00 23.17 O -ATOM 5812 H ASP B 323 21.480 72.071 33.723 1.00 0.00 H -ATOM 5813 N VAL B 324 18.777 72.728 32.426 1.00 29.62 N -ATOM 5814 CA VAL B 324 17.493 72.562 31.730 1.00 26.72 C -ATOM 5815 C VAL B 324 16.490 72.111 32.773 1.00 26.71 C -ATOM 5816 O VAL B 324 15.404 72.694 32.872 1.00 29.19 O -ATOM 5817 CB VAL B 324 17.548 71.512 30.613 1.00 24.73 C -ATOM 5818 CG1 VAL B 324 16.241 71.477 29.833 1.00 20.24 C -ATOM 5819 CG2 VAL B 324 18.672 71.860 29.670 1.00 27.70 C -ATOM 5820 H VAL B 324 19.555 72.188 32.172 1.00 0.00 H -ATOM 5821 N THR B 325 16.891 71.140 33.599 1.00 22.01 N -ATOM 5822 CA THR B 325 16.131 70.746 34.753 1.00 17.75 C -ATOM 5823 C THR B 325 15.808 71.963 35.615 1.00 22.82 C -ATOM 5824 O THR B 325 14.612 72.254 35.707 1.00 24.63 O -ATOM 5825 CB THR B 325 16.988 69.663 35.402 1.00 15.69 C -ATOM 5826 OG1 THR B 325 16.411 68.491 34.812 1.00 14.66 O -ATOM 5827 CG2 THR B 325 17.055 69.607 36.919 1.00 13.56 C -ATOM 5828 H THR B 325 17.719 70.657 33.386 1.00 0.00 H -ATOM 5829 HG1 THR B 325 15.539 68.354 35.213 1.00 0.00 H -ATOM 5830 N GLU B 326 16.761 72.774 36.106 1.00 23.42 N -ATOM 5831 CA GLU B 326 16.471 73.929 36.958 1.00 22.82 C -ATOM 5832 C GLU B 326 15.376 74.833 36.398 1.00 23.36 C -ATOM 5833 O GLU B 326 14.535 75.329 37.150 1.00 24.93 O -ATOM 5834 CB GLU B 326 17.743 74.703 37.134 1.00 27.58 C -ATOM 5835 CG GLU B 326 17.958 75.306 38.510 1.00 34.69 C -ATOM 5836 CD GLU B 326 18.083 76.824 38.542 1.00 37.88 C -ATOM 5837 OE1 GLU B 326 18.382 77.445 37.521 1.00 40.60 O -ATOM 5838 OE2 GLU B 326 17.894 77.409 39.611 1.00 39.23 O -ATOM 5839 H GLU B 326 17.702 72.610 35.874 1.00 0.00 H -ATOM 5840 N LEU B 327 15.306 74.945 35.064 1.00 24.34 N -ATOM 5841 CA LEU B 327 14.244 75.681 34.399 1.00 29.15 C -ATOM 5842 C LEU B 327 12.929 74.924 34.382 1.00 30.33 C -ATOM 5843 O LEU B 327 11.884 75.524 34.616 1.00 31.95 O -ATOM 5844 CB LEU B 327 14.639 76.004 32.962 1.00 23.86 C -ATOM 5845 CG LEU B 327 13.615 76.616 32.002 1.00 19.32 C -ATOM 5846 CD1 LEU B 327 12.926 77.802 32.607 1.00 17.84 C -ATOM 5847 CD2 LEU B 327 14.347 77.083 30.772 1.00 21.65 C -ATOM 5848 H LEU B 327 16.022 74.545 34.528 1.00 0.00 H -ATOM 5849 N LEU B 328 12.919 73.630 34.077 1.00 35.67 N -ATOM 5850 CA LEU B 328 11.702 72.828 34.028 1.00 39.95 C -ATOM 5851 C LEU B 328 11.001 72.719 35.366 1.00 42.92 C -ATOM 5852 O LEU B 328 9.778 72.784 35.395 1.00 42.97 O -ATOM 5853 CB LEU B 328 11.978 71.399 33.555 1.00 41.96 C -ATOM 5854 CG LEU B 328 11.816 71.046 32.072 1.00 41.71 C -ATOM 5855 CD1 LEU B 328 12.181 69.592 31.877 1.00 42.34 C -ATOM 5856 CD2 LEU B 328 10.376 71.229 31.614 1.00 43.76 C -ATOM 5857 H LEU B 328 13.783 73.190 33.915 1.00 0.00 H -ATOM 5858 N GLU B 329 11.699 72.558 36.487 1.00 42.88 N -ATOM 5859 CA GLU B 329 11.052 72.509 37.778 1.00 43.36 C -ATOM 5860 C GLU B 329 10.415 73.886 38.004 1.00 44.60 C -ATOM 5861 O GLU B 329 9.330 73.974 38.582 1.00 47.24 O -ATOM 5862 CB GLU B 329 12.101 72.148 38.850 1.00 48.56 C -ATOM 5863 CG GLU B 329 13.019 70.873 38.626 1.00 56.10 C -ATOM 5864 CD GLU B 329 12.462 69.427 38.588 1.00 59.50 C -ATOM 5865 OE1 GLU B 329 11.599 69.090 39.402 1.00 61.77 O -ATOM 5866 OE2 GLU B 329 12.880 68.601 37.770 1.00 59.32 O -ATOM 5867 H GLU B 329 12.671 72.419 36.425 1.00 0.00 H -ATOM 5868 N ILE B 330 10.968 74.990 37.491 1.00 43.05 N -ATOM 5869 CA ILE B 330 10.300 76.298 37.500 1.00 41.82 C -ATOM 5870 C ILE B 330 9.036 76.201 36.650 1.00 40.60 C -ATOM 5871 O ILE B 330 7.953 76.658 37.017 1.00 38.08 O -ATOM 5872 CB ILE B 330 11.177 77.439 36.871 1.00 47.90 C -ATOM 5873 CG1 ILE B 330 12.486 77.625 37.627 1.00 49.33 C -ATOM 5874 CG2 ILE B 330 10.401 78.755 36.904 1.00 47.99 C -ATOM 5875 CD1 ILE B 330 13.439 78.679 37.010 1.00 48.38 C -ATOM 5876 H ILE B 330 11.867 74.929 37.106 1.00 0.00 H -ATOM 5877 N TYR B 331 9.181 75.632 35.465 1.00 40.71 N -ATOM 5878 CA TYR B 331 8.074 75.433 34.559 1.00 43.30 C -ATOM 5879 C TYR B 331 6.993 74.526 35.131 1.00 43.19 C -ATOM 5880 O TYR B 331 5.838 74.763 34.801 1.00 44.01 O -ATOM 5881 CB TYR B 331 8.597 74.862 33.231 1.00 44.67 C -ATOM 5882 CG TYR B 331 8.631 75.914 32.127 1.00 44.52 C -ATOM 5883 CD1 TYR B 331 9.542 76.950 32.145 1.00 43.92 C -ATOM 5884 CD2 TYR B 331 7.704 75.846 31.107 1.00 46.70 C -ATOM 5885 CE1 TYR B 331 9.518 77.912 31.155 1.00 44.39 C -ATOM 5886 CE2 TYR B 331 7.671 76.817 30.119 1.00 45.68 C -ATOM 5887 CZ TYR B 331 8.576 77.849 30.153 1.00 44.06 C -ATOM 5888 OH TYR B 331 8.498 78.847 29.194 1.00 46.91 O -ATOM 5889 H TYR B 331 10.070 75.325 35.201 1.00 0.00 H -ATOM 5890 HH TYR B 331 8.086 78.485 28.399 1.00 0.00 H -ATOM 5891 N GLN B 332 7.269 73.547 36.005 1.00 42.33 N -ATOM 5892 CA GLN B 332 6.244 72.714 36.623 1.00 41.51 C -ATOM 5893 C GLN B 332 5.459 73.636 37.508 1.00 39.56 C -ATOM 5894 O GLN B 332 4.242 73.716 37.396 1.00 38.62 O -ATOM 5895 CB GLN B 332 6.754 71.650 37.564 1.00 47.48 C -ATOM 5896 CG GLN B 332 7.418 70.420 37.003 1.00 53.13 C -ATOM 5897 CD GLN B 332 8.499 69.896 37.952 1.00 56.40 C -ATOM 5898 OE1 GLN B 332 8.662 70.315 39.118 1.00 54.40 O -ATOM 5899 NE2 GLN B 332 9.286 68.944 37.457 1.00 58.56 N -ATOM 5900 H GLN B 332 8.203 73.413 36.254 1.00 0.00 H -ATOM 5901 HE21 GLN B 332 10.104 68.703 37.955 1.00 0.00 H -ATOM 5902 HE22 GLN B 332 9.084 68.563 36.584 1.00 0.00 H -ATOM 5903 N LYS B 333 6.198 74.341 38.367 1.00 39.81 N -ATOM 5904 CA LYS B 333 5.645 75.326 39.270 1.00 41.26 C -ATOM 5905 C LYS B 333 4.745 76.264 38.499 1.00 38.90 C -ATOM 5906 O LYS B 333 3.582 76.496 38.800 1.00 39.69 O -ATOM 5907 CB LYS B 333 6.791 76.123 39.913 1.00 46.48 C -ATOM 5908 CG LYS B 333 6.408 77.395 40.702 1.00 51.85 C -ATOM 5909 CD LYS B 333 7.492 78.507 40.765 1.00 54.19 C -ATOM 5910 CE LYS B 333 8.719 78.240 41.669 1.00 56.13 C -ATOM 5911 NZ LYS B 333 9.601 79.394 41.675 1.00 56.54 N -ATOM 5912 H LYS B 333 7.163 74.166 38.401 1.00 0.00 H -ATOM 5913 HZ1 LYS B 333 9.099 80.273 41.905 1.00 0.00 H -ATOM 5914 HZ2 LYS B 333 10.426 79.302 42.279 1.00 0.00 H -ATOM 5915 HZ3 LYS B 333 9.967 79.594 40.706 1.00 0.00 H -ATOM 5916 N HIS B 334 5.270 76.711 37.398 1.00 40.69 N -ATOM 5917 CA HIS B 334 4.622 77.776 36.713 1.00 44.66 C -ATOM 5918 C HIS B 334 3.333 77.823 35.977 1.00 49.09 C -ATOM 5919 O HIS B 334 2.721 78.901 36.048 1.00 51.12 O -ATOM 5920 CB HIS B 334 5.596 78.403 35.801 1.00 43.30 C -ATOM 5921 CG HIS B 334 5.952 79.632 36.572 1.00 42.57 C -ATOM 5922 ND1 HIS B 334 5.057 80.562 36.853 1.00 41.98 N -ATOM 5923 CD2 HIS B 334 7.079 79.839 37.311 1.00 42.79 C -ATOM 5924 CE1 HIS B 334 5.609 81.329 37.761 1.00 42.76 C -ATOM 5925 NE2 HIS B 334 6.817 80.886 38.031 1.00 42.38 N -ATOM 5926 H HIS B 334 6.055 76.265 37.012 1.00 0.00 H -ATOM 5927 HD1 HIS B 334 4.123 80.587 36.521 1.00 0.00 H -ATOM 5928 HE2 HIS B 334 7.514 81.337 38.578 1.00 0.00 H -ATOM 5929 N ALA B 335 2.981 76.758 35.263 1.00 54.96 N -ATOM 5930 CA ALA B 335 1.891 76.842 34.308 1.00 60.55 C -ATOM 5931 C ALA B 335 1.184 75.527 33.943 1.00 62.47 C -ATOM 5932 O ALA B 335 1.804 74.630 33.371 1.00 63.97 O -ATOM 5933 CB ALA B 335 2.446 77.500 33.020 1.00 60.73 C -ATOM 5934 OXT ALA B 335 -0.009 75.401 34.218 1.00 63.32 O -ATOM 5935 H ALA B 335 3.417 75.887 35.402 1.00 0.00 H -TER 5936 ALA B 335 -HETATM 5937 P1 FDP a 1 39.131 88.963 27.449 1.00 22.17 P -HETATM 5938 O1P FDP a 1 39.889 90.167 27.977 1.00 19.60 O -HETATM 5939 O2P FDP a 1 40.151 87.960 26.958 1.00 20.90 O -HETATM 5940 O3P FDP a 1 38.289 88.329 28.539 1.00 18.46 O -HETATM 5941 O1 FDP a 1 37.596 92.905 26.748 1.00 20.59 O -HETATM 5942 C1 FDP a 1 38.249 91.825 26.035 1.00 20.50 C -HETATM 5943 C2 FDP a 1 37.394 90.543 26.042 1.00 20.90 C -HETATM 5944 O2 FDP a 1 38.208 89.354 26.207 1.00 20.06 O -HETATM 5945 C3 FDP a 1 36.618 90.487 24.705 1.00 20.31 C -HETATM 5946 O3 FDP a 1 36.454 89.148 24.286 1.00 20.08 O -HETATM 5947 C4 FDP a 1 35.321 91.244 24.997 1.00 21.11 C -HETATM 5948 O4 FDP a 1 35.316 92.590 24.579 1.00 16.69 O -HETATM 5949 C5 FDP a 1 35.101 91.063 26.516 1.00 22.75 C -HETATM 5950 O5 FDP a 1 36.358 90.597 27.052 1.00 21.20 O -HETATM 5951 C6 FDP a 1 34.010 90.115 26.929 1.00 24.48 C -HETATM 5952 O6 FDP a 1 34.034 90.139 28.391 1.00 16.36 O -HETATM 5953 P2 FDP a 1 33.234 89.133 29.355 1.00 22.27 P -HETATM 5954 O4P FDP a 1 34.038 88.817 30.591 1.00 21.95 O -HETATM 5955 O5P FDP a 1 32.907 87.824 28.671 1.00 20.02 O -HETATM 5956 O6P FDP a 1 31.974 89.773 29.874 1.00 17.78 O -HETATM 5957 HO3 FDP a 1 37.078 88.641 24.851 1.00 0.00 H -HETATM 5958 HO4 FDP a 1 36.021 92.990 25.136 1.00 0.00 H -CONECT 5937 5938 5939 5940 5944 -CONECT 5938 5937 -CONECT 5939 5937 -CONECT 5940 5937 -CONECT 5941 5942 -CONECT 5942 5941 5943 -CONECT 5943 5942 5944 5945 5950 -CONECT 5944 5937 5943 -CONECT 5945 5943 5946 5947 -CONECT 5946 5945 5957 -CONECT 5947 5945 5948 5949 -CONECT 5948 5947 5958 -CONECT 5949 5947 5950 5951 -CONECT 5950 5943 5949 -CONECT 5951 5949 5952 -CONECT 5952 5951 5953 -CONECT 5953 5952 5954 5955 5956 -CONECT 5954 5953 -CONECT 5955 5953 -CONECT 5956 5953 -CONECT 5957 5946 -CONECT 5958 5948 -END diff --git a/tests/test_data/mmp/mini_clusters/cluster=components/directed=False/metric=protein_fident_weighted_sum/threshold=95.parquet b/tests/test_data/mmp/mini_clusters/cluster=components/directed=False/metric=protein_fident_weighted_sum/threshold=95.parquet deleted file mode 100644 index 8d04fa514..000000000 Binary files a/tests/test_data/mmp/mini_clusters/cluster=components/directed=False/metric=protein_fident_weighted_sum/threshold=95.parquet and /dev/null differ diff --git a/tests/test_data/mmp/mini_clusters/cluster=components/directed=True/metric=pocket_fident/threshold=100.parquet b/tests/test_data/mmp/mini_clusters/cluster=components/directed=True/metric=pocket_fident/threshold=100.parquet deleted file mode 100644 index 6ba82be40..000000000 Binary files a/tests/test_data/mmp/mini_clusters/cluster=components/directed=True/metric=pocket_fident/threshold=100.parquet and /dev/null differ diff --git a/tests/test_data/mmp/mmp_mini_data.tsv b/tests/test_data/mmp/mmp_mini_data.tsv deleted file mode 100644 index 21f23b094..000000000 --- a/tests/test_data/mmp/mmp_mini_data.tsv +++ /dev/null @@ -1,1503 +0,0 @@ -Unnamed: 0.1 Unnamed: 0 validation_pocket_ID ligand_rscc ligand_rsr ligand_owab ligand_avgoccu ligand_NatomsEDS ligand_mogul-ignore ligand_model ligand_auth_chain ligand_auth_resnum ligand_said ligand_ent ligand_seq ligand_icode ligand_altcode ligand_ost_match_alt prox_rsr prox_rsrz prox_rscc prox_avgoccu prox_B_factors prox_has_clashing_partial_O prox_altcodes prox_conop_atom_count_heavy prox_pdbx_atom_count_heavy prox_ost_atom_count_heavy prox_conop_chem_type prox_conop_chem_class prox_type prox_ost_match_alt prox_id prox_O_lt_.9 prox_O_null prox_alternative_configuration_residues prox_unknown_residues prox_atom_count_unknown prox_missing_XML_residues prox_alternative_configuration_residues_flag ligand_asym_chain ligand_asym_resnum ligand_entity_id ligand_ost_atom_count ligand_ost_atom_count_heavy ligand_O_lt_.9 ligand_O_has_null ligand_B_factors ligand_nh_B_factors_atom ligand_nh_B_factors_nh_median ligand_has_clashing_partial_O ligand_pdbx_atom_count ligand_pdbx_atom_count_heavy ligand_atom_count_unknown ligand_elapsed_time entry_elapsed_time entry_resolution_x entry_rfree entry_r entry_clashscore entry_percent_rama_outliers entry_attempted_validation_steps entry_data_completeness entry_percent_RSRZ_outliers entry_atom_count entry_molprobity entry_mean_b_factor entry_median_b_factor entry_pdbx_resolution entry_pdbx_reflns_resolution entry_meanI_over_sigI_obs entry_pdb_id_x EDS_available entry_r_minus_rfree ligand_pass_iridium_criteria ligand_pass_validation_criteria joint_pocket_ID entry_pdb_id_y entry_release_date entry_oligomeric_state entry_determination_method entry_keywords entry_pH entry_resolution_y system_id system_pdb_id system_biounit_id system_type system_num_pocket_residues system_num_interactions system_interacting_protein_chains system_interacting_protein_chains_auth_id system_interacting_protein_chains_entity_id system_interacting_protein_chains_length system_interacting_protein_chains_mappings system_neighboring_protein_chains system_neighboring_protein_chains_auth_id system_neighboring_protein_chains_entity_id system_neighboring_protein_chains_length system_neighboring_protein_chains_mappings system_ligand_chains system_ligand_chains_auth_id system_ligand_chains_entity_id ligand_id ligand_instance ligand_asym_id ligand_ccd_code ligand_plip_type ligand_rdkit_type ligand_num_rot_bonds ligand_centroid ligand_smiles ligand_rdkit_canonical_smiles ligand_molecular_weight ligand_crippen_clogp ligand_num_hbd ligand_num_hba ligand_num_rings ligand_num_heavy_atoms ligand_is_covalent ligand_covalent_linkages ligand_is_ion ligand_in_artifact_list ligand_is_artifact ligand_num_interacting_residues ligand_num_neighboring_residues ligand_num_interactions ligand_interactions ligand_interacting_protein_chains ligand_interacting_protein_chains_auth_id ligand_interacting_protein_chains_entity_id ligand_interacting_protein_chains_length ligand_interacting_protein_chains_mappings ligand_neighboring_protein_chains ligand_neighboring_protein_chains_auth_id ligand_neighboring_protein_chains_entity_id ligand_neighboring_protein_chains_length ligand_neighboring_protein_chains_mappings ligand_neighboring_ligand_chains ligand_neighboring_ligand_chains_auth_id ligand_neighboring_ligand_chains_entity_id ligand_interacting_residues ligand_neighboring_residues entry_pdb_id entry_resolution ligand_num-H-reduce ligand_mogul_bonds_rmsz ligand_mogul_rmsz_numbonds ligand_mogul_angles_rmsz ligand_mogul_rmsz_numangles ligand_mog-torsion-outlier.atoms ligand_mog-torsion-outlier.numobs ligand_mog-torsion-outlier.mean ligand_mog-torsion-outlier.stdev ligand_mog-torsion-outlier.mindiff ligand_mog-torsion-outlier.local_density ligand_mog-torsion-outlier.obsval ligand_mog-bond-outlier.atoms ligand_mog-bond-outlier.numobs ligand_mog-bond-outlier.mean ligand_mog-bond-outlier.stdev ligand_mog-bond-outlier.mindiff ligand_mog-bond-outlier.Zscore ligand_mog-bond-outlier.obsval ligand_mog-angle-outlier.atoms ligand_mog-angle-outlier.numobs ligand_mog-angle-outlier.mean ligand_mog-angle-outlier.stdev ligand_mog-angle-outlier.mindiff ligand_mog-angle-outlier.Zscore ligand_mog-angle-outlier.obsval ligand_clash.atom ligand_clash.dist ligand_clash.clashmag ligand_clash.cid ligand_ligand_chirality_outlier ligand_chiral-outlier.atom ligand_chiral-outlier.problem system_ligand_chains_length ligand_ligand_clashes_outlier ligand_ligand_num_symm_clashes ligand_ligand_num_clashes ligand_ligand_geometry_outlier system_ligand_chains_mappings ligand_neighboring_ligand_chains_mappings ligand_interacting_ligand_chains ligand_interacting_ligand_chains_auth_id ligand_interacting_ligand_chains_entity_id ligand_neighboring_ligand_chains_length ligand_symm-clash.atom ligand_symm-clash.dist ligand_symm-clash.clashmag ligand_symm-clash.symop ligand_symm-clash.scid ligand_rota ligand_interacting_ligand_chains_length ligand_interacting_ligand_chains_mappings ligand_missing_XML_subgroup ligand_bond-outlier.atom0 ligand_bond-outlier.atom1 ligand_bond-outlier.obs ligand_bond-outlier.z ligand_bond-outlier.mean ligand_bond-outlier.stdev ligand_mog-ring-outlier.atoms ligand_mog-ring-outlier.mean ligand_mog-ring-outlier.mindiff ligand_mog-ring-outlier.numobs ligand_mog-ring-outlier.stdev ligand_angle-outlier.atom0 ligand_angle-outlier.atom1 ligand_angle-outlier.atom2 ligand_angle-outlier.obs ligand_angle-outlier.z ligand_angle-outlier.mean ligand_angle-outlier.stdev ligand_phi ligand_psi ligand_rama ligand_plane-outlier.planeRMSD ligand_plane-outlier.type ligand_flippable-sidechain ligand_RNAscore ligand_RNAsuite ligand_bond-outlier.link ligand_angle-outlier.link system_pass_validation_criteria ligand_unique_ccd_code -3767 121 5D9X__B__GSH 0.91 0.191 53.0 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.098;0.095;0.073;0.068;0.072;0.077;0.083;0.067;0.064;0.101;0.087;0.099;0.076;0.113;0.068;0.072;0.072;0.067;0.081;0.061;0.055;0.065;0.072;0.087;0.146;0.172;0.176 -0.504;0.026;-0.322;-0.629;-0.465;-0.335;-0.204;-0.653;-0.619;0.3;-0.104;0.157;-0.558;-0.269;-0.973;-0.448;-0.392;-0.541;-0.427;-0.968;-0.775;-0.479;-0.422;-0.054;1.067;0.654;2.141 0.952;0.961;0.986;0.944;0.957;0.96;0.962;0.956;0.953;0.885;0.899;0.91;0.92;0.879;0.976;0.972;0.971;0.964;0.961;0.961;0.955;0.933;0.927;0.911;0.906;0.845;0.882 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.29;15.14;14.66;16.19;19.03;22.53;28.0;30.59;30.9;17.42;19.4;22.42;23.77;26.71;31.48;27.37;14.3;14.13;17.62;16.32;17.13;17.83;16.93;18.5;19.5;22.87;18.74;20.47;16.19;14.49;15.24;15.48;17.44;18.19;14.48;16.36;14.14;14.56;16.22;15.92;18.12;18.08;15.71;16.73;19.21;17.7;17.93;20.59;18.45;28.17;20.84;25.71;23.15;22.72;24.98;30.05;24.35;22.04;26.97;26.36;23.67;24.21;24.19;27.46;25.03;27.93;32.19;29.98;35.07;26.53;23.93;27.43;28.58;24.12;22.95;25.04;22.54;27.31;24.5;25.39;26.63;27.37;28.0;33.46;24.82;37.0;22.7;30.53;32.44;33.91;40.72;30.3;29.13;37.54;33.73;27.84;33.79;36.7;26.33;29.17;29.58;28.41;36.01;35.08;43.08;42.69;35.37;39.79;47.46;50.59;51.12;13.93;15.24;17.0;16.0;14.69;18.0;18.72;23.25;24.03;18.18;19.91;21.11;19.9;16.63;18.26;19.94;18.44;19.43;18.85;17.28;17.43;16.09;18.81;17.55;19.89;19.38;22.2;22.82;18.48;16.74;20.43;21.95;20.41;20.36;16.9;16.48;18.49;24.28;19.02;21.29;19.86;18.14;20.43;20.49;23.16;28.25;20.45;19.33;26.36;22.58;28.31;26.44;29.47;29.67;23.35;26.13;26.83;30.24;30.07;25.22;24.98;29.84;33.8;24.74;21.64;20.82;26.14;22.95;27.61;28.32;29.77;29.38;26.71;30.21;29.24;33.53;34.59;29.97;33.65;39.14;43.85;44.99;39.62;38.4;33.41;45.06;41.75;46.49;45.25;36.66;38.27;44.39;48.54;49.58;45.24;47.04;55.73;57.47;42.2;39.95;38.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;5;9;7;8;12;12;7;12;8;8;9;10;10;11;6;11;9;9;6;5;15;6;8;10;8 9;7;4;8;6;7;11;11;6;11;7;7;8;9;9;10;5;10;8;8;5;4;14;5;7;9;7 9;7;4;8;6;7;11;11;6;11;7;7;8;9;9;10;5;10;8;8;5;4;14;5;7;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5D9X_A:LYS.25-.;5D9X_A:VAL.28-.;5D9X_A:GLY.35-.;5D9X_A:ASP.36-.;5D9X_A:SER.37-.;5D9X_A:PRO.38-.;5D9X_A:PHE.39-.;5D9X_A:PHE.121-.;5D9X_A:SER.122-.;5D9X_A:PHE.124-.;5D9X_A:THR.125-.;5D9X_A:THR.126-.;5D9X_A:LEU.128-.;5D9X_A:LYS.129-.;5D9X_A:LYS.174-.;5D9X_A:HIS.177-.;5D9X_A:ALA.215-.;5D9X_A:HIS.219-.;5D9X_A:LEU.220-.;5D9X_A:ILE.221-.;5D9X_A:ALA.222-.;5D9X_A:GLY.223-.;5D9X_A:TRP.224-.;5D9X_A:ALA.225-.;5D9X_A:PRO.226-.;5D9X_A:LYS.227-.;5D9X_A:VAL.228-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 76.55;77.01;77.74;74.78;80.75;71.31;63.26;57.86;58.27;52.11;47.91;40.38;41.07;47.75;42.38;34.0;29.16;30.68;28.41;28.54 76.55000305175781;77.01000213623047;77.73999786376953;74.77999877929688;80.75;71.31000518798828;63.26000213623047;57.86000061035156;58.27000045776367;52.1099967956543;47.90999984741211;40.380001068115234;41.06999969482422;47.75;42.380001068115234;34.0;29.15999984741211;30.68000030517578;28.40999984741211;28.540000915527344 40.08500099182129;39.790000915527344;32.44000244140625;30.049999237060547;30.414999961853027;35.369998931884766;40.08500099182129;38.27000045776367;41.06999969482422;30.635000228881836;27.610000610351562;27.22000026702881;27.80500030517578;26.14000129699707;24.190000534057617;28.364999771118164;28.3149995803833;26.14000129699707;25.100000381469727;24.2450008392334 False 20.0 20.0 0.0 0.1014454364776611 0.134368896484375 1.68 0.23 0.19 2.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.29 2.37 1757.0 1.0134296588306362 29.425794038571752 26.35999870300293 1.68 1.68 5D9X True 0.04 False True 5D9X_GSH_B 5d9x 2015-08-19 monomeric X-RAY DIFFRACTION PLANT PROTEIN 1.68 5d9x__1__1.A__1.B 5d9x 1 artifact 16 9 1.A A 1 230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q65XA0 1.A A 1 230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q65XA0 1.B A 2 5d9x__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 2.0359;-8.451350000000001;9.8641 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 16 9 1.A_129_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_129_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_125_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_224_type:hydrophobic_contacts;1.A_227_type:hydrophobic_contacts;1.A_25_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_25_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_177_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q65XA0 1.A A 1 230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q65XA0 1.D A 4 1.A_224_205;1.A_25_6;1.A_125_106;1.A_227_208;1.A_177_158;1.A_129_110 1.A_25_6;1.A_36_17;1.A_37_18;1.A_38_19;1.A_39_20;1.A_121_102;1.A_125_106;1.A_126_107;1.A_129_110;1.A_177_158;1.A_219_200;1.A_220_201;1.A_222_203;1.A_223_204;1.A_224_205;1.A_227_208 15.0 2.09 12.0 2.41 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['42', '40', '2242', '2112', '928', '1831'] ['57.77', '52.63', '87.17', '85.41', '171.21', '173.60'] ['16.92', '12.17', '30.27', '30.96', '8.40', '9.24'] ['24.26', '31.14', '1.42', '0.09', '4.54', '0.33'] ['0.00', '0.00', '1.07', '1.23', '0.11', '0.22'] ['-133.93', '107.57', '131.27', '-50.74', '2.07', '-179.96'] ['CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,N3'] ['1901', '1637', '136', '4520'] ['1.34', '1.33', '1.81', '1.46'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['4.58', '3.46', '-2.44', '-2.08'] ['1.43', '1.41', '1.76', '1.42'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '2669', '471', '1899', '85', '34'] ['113.04', '122.02', '115.83', '122.95', '109.76', '114.19'] ['2.23', '1.83', '1.73', '1.69', '2.06', '1.12'] ['0.01', '0.28', '4.68', '0.14', '0.10', '2.16'] ['2.35', '-2.83', '5.70', '-3.28', '2.04', '-4.68'] ['118.30', '116.84', '125.72', '117.42', '113.97', '108.93'] ['HB13', 'HB12', 'HA2', 'HN11'] ['1.82', '1.68', '1.68', '2.16'] ['0.62', '0.75', '0.75', '0.43'] ['1', '0', '0', '5'] Pass GSH -21957 275 2IMI__C__GSH 0.956 0.08 13.15 1.0 20.0 1.0 A 224.0 C 2.0 . True 0.074;0.066;0.073;0.07;0.069;0.052;0.088;0.056;0.082;0.083;0.091;0.064;0.08;0.069;0.077;0.097;0.068;0.053;0.078;0.055;0.063;0.057;0.086;0.064;0.058;0.067;0.07;0.098;0.118;0.066;0.054;0.067;0.054;0.076;0.076;0.069;0.084;0.08;0.105;0.079;0.078;0.071;0.07;0.062;0.074;0.061;0.06;0.059;0.127;0.045;0.052;0.066;0.063;0.117;0.119;0.073 -0.449;-0.69;-0.301;-0.358;-0.38;-0.691;-0.327;-0.645;-0.12;-0.171;0.063;-0.495;-0.268;-0.39;-0.295;-0.14;-0.416;-0.731;-0.329;-0.689;-0.691;-0.636;-0.494;-0.482;-0.613;-0.375;-0.582;0.178;0.002;-0.442;-0.581;-0.454;-0.694;-0.295;-0.535;-0.39;-0.525;-0.268;0.752;-0.181;-0.201;-0.302;-0.569;-0.582;-0.281;-0.84;-0.574;-0.708;0.141;-0.863;-0.624;-0.601;-0.76;1.12;-0.02;-0.479 0.976;0.97;0.955;0.977;0.956;0.982;0.979;0.983;0.972;0.957;0.943;0.952;0.931;0.961;0.954;0.923;0.952;0.977;0.97;0.974;0.98;0.971;0.943;0.987;0.971;0.983;0.989;0.978;0.903;0.965;0.984;0.976;0.989;0.986;0.957;0.976;0.939;0.946;0.912;0.936;0.97;0.975;0.981;0.979;0.955;0.976;0.975;0.967;0.898;0.983;0.976;0.967;0.964;0.902;0.935;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.42;10.36;9.54;9.71;11.15;10.99;14.52;12.6;9.77;10.24;9.88;9.91;11.68;13.39;17.85;15.47;9.72;9.74;9.18;9.36;10.49;12.52;8.58;8.52;8.22;8.45;9.12;9.66;9.21;8.42;8.66;8.6;9.04;8.82;9.67;9.0;8.46;8.71;8.5;9.1;9.15;9.88;7.69;7.52;8.12;8.11;7.59;8.25;9.16;9.34;9.88;8.94;8.68;7.81;8.35;8.63;8.49;8.6;8.52;8.21;8.22;8.46;7.67;9.33;8.21;12.06;12.77;13.9;14.06;11.94;13.34;13.31;13.97;16.85;17.34;18.22;17.7;17.49;16.58;17.8;16.73;14.84;14.53;14.8;14.47;13.92;13.91;15.0;14.84;16.45;15.89;15.67;16.51;17.05;17.5;17.12;18.0;20.68;20.34;17.96;16.54;16.21;15.95;15.71;14.1;13.61;13.79;13.47;13.7;13.95;13.93;12.88;12.86;12.74;12.58;12.14;13.88;10.41;12.72;12.39;11.36;11.57;12.0;13.05;13.03;15.28;12.53;11.6;11.72;11.27;12.51;12.66;13.06;15.96;15.48;16.28;15.99;10.61;10.57;10.18;10.72;11.03;11.97;11.8;9.97;9.91;9.25;9.24;9.93;10.66;11.75;11.64;9.06;8.83;8.76;9.36;8.69;8.62;8.92;8.78;9.25;9.24;9.31;9.33;10.23;10.2;11.75;11.44;11.03;11.44;11.94;14.04;11.61;10.37;9.99;9.21;9.09;10.39;11.56;12.23;13.04;12.26;8.46;8.34;8.62;8.77;9.06;10.56;8.38;8.69;8.11;8.34;9.03;10.71;14.31;9.23;12.16;14.61;8.25;7.9;8.04;8.4;7.75;8.03;8.29;7.96;8.27;8.5;8.92;9.3;8.64;7.91;7.83;7.94;7.91;7.76;8.45;6.81;13.29;9.55;10.13;10.31;10.47;11.02;13.15;16.45;16.9;17.16;9.46;9.71;10.02;10.52;10.34;10.72;9.21;9.68;9.81;10.44;7.93;8.43;8.19;7.77;9.48;10.65;12.52;13.2;14.73;12.96;13.83;8.13;8.33;8.1;8.49;9.0;8.32;9.03;9.31;9.77;9.39;9.25;9.55;9.63;9.14;9.97;9.82;9.74;10.53;11.68;14.41;14.95;15.19;14.88;16.39;9.67;9.82;10.07;9.59;9.48;9.1;9.6;9.65;10.26;9.36;10.25;10.27;11.12;10.83;11.53;10.93;12.72;13.4;17.16;18.91;12.18;13.36;14.11;14.89;13.58;14.49;16.2;16.98;14.77;16.41;16.83;18.04;16.69;17.98;19.95;18.27;20.94;19.13;20.16;9.03;9.62;8.91;9.56;11.22;15.24;8.68;8.98;8.88;8.95;9.65;11.59;8.85;9.49;9.07;8.68;9.69;12.07;10.87;9.95;9.91;9.98;9.64;9.79;10.13;10.63;11.3;8.21;7.98;8.25;8.29;8.31;8.96;11.1;7.65;8.66;8.79;8.55;8.89;8.83;12.47;8.27;8.68;8.54;8.69;8.77;8.7;10.35;11.44;8.35;8.36;8.59;8.8;8.05;7.91;9.1;8.18;8.96;8.49;8.82;9.39;9.02;9.17;9.99;10.98;11.56;12.61;11.81;13.88;12.28;9.38;10.49;10.32;10.1;11.12;15.9;19.11;21.88;19.79;9.28;9.57;9.22;10.38;10.07;11.24;9.07;9.48;9.33;10.33;9.25;9.24;9.09;9.31;8.69;9.39;9.96;8.44;8.84;9.69;9.91;9.25;9.21;9.5;9.64;10.26;10.35;12.17;12.77;12.15;11.33;10.62;13.53;14.52;17.04;14.89;16.04;15.78;16.43;18.37;10.72;10.87;10.64;11.09;11.74;15.73;19.24;19.84;21.27;10.05;10.13;10.21;10.5;10.27;11.87;11.77;11.81 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;10;7;5;12;6;9;12;12;10;9;12;7;7;8;9;9;7;9;11;12;10;7;5;8;12;13;10;9 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8;8;6;8;10;11;9;6;4;7;11;12;9;8 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8;8;6;8;10;11;9;6;4;7;11;12;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMI_A:LEU.9-.;2IMI_A:LEU.11-.;2IMI_A:SER.12-.;2IMI_A:PRO.13-.;2IMI_A:PRO.14-.;2IMI_A:CYS.15-.;2IMI_A:ARG.16-.;2IMI_A:ALA.17-.;2IMI_A:VAL.18-.;2IMI_A:ILE.34-.;2IMI_A:LEU.36-.;2IMI_A:HIS.41-.;2IMI_A:LEU.42-.;2IMI_A:PHE.46-.;2IMI_A:ASN.50-.;2IMI_A:GLN.52-.;2IMI_A:HIS.53-.;2IMI_A:THR.54-.;2IMI_A:ILE.55-.;2IMI_A:PRO.56-.;2IMI_A:VAL.57-.;2IMI_A:THR.66-.;2IMI_A:GLU.67-.;2IMI_A:SER.68-.;2IMI_A:HIS.69-.;2IMI_A:ALA.70-.;2IMI_A:ILE.71-.;2IMI_A:MET.72-.;2IMI_A:GLU.103-.;2IMI_A:SER.104-.;2IMI_A:GLY.105-.;2IMI_A:PHE.108-.;2IMI_A:ALA.109-.;2IMI_A:MET.111-.;2IMI_A:ARG.112-.;2IMI_A:PHE.115-.;2IMI_A:GLU.116-.;2IMI_A:LEU.119-.;2IMI_A:PHE.120-.;2IMI_A:SER.161-.;2IMI_A:SER.164-.;2IMI_A:THR.165-.;2IMI_A:LEU.207-.;2IMI_B:ASN.97-.;2IMI_B:SER.98-.;2IMI_B:LEU.100-.;2IMI_B:HIS.101-.;2IMI_B:PHE.102-.;2IMI_B:GLU.103-.;2IMI_B:SER.104-.;2IMI_B:GLY.105-.;2IMI_B:VAL.106-.;2IMI_B:ARG.110-.;2IMI_B:TYR.133-.;2IMI_B:LYS.136-.;2IMI_B:LEU.140-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 17.35;13.26;11.78;11.18;13.08;14.64;12.43;11.62;11.57;10.35;11.54;12.0;11.64;11.96;14.73;12.42;14.17;15.19;15.99;16.17 17.349998474121094;13.260000228881836;11.779999732971191;11.180000305175781;13.079999923706055;14.640000343322754;12.429999351501465;11.620000839233398;11.569999694824219;10.350000381469727;11.539999961853027;12.0;11.640000343322754;11.960000038146973;14.729999542236328;12.420000076293945;14.170000076293945;15.190000534057617;15.989999771118164;16.170000076293945 10.320000171661377;10.540000438690186;10.565000057220459;10.380000114440918;10.350000381469727;10.710000038146973;11.640000343322754;11.75;12.085000038146973;11.640000343322754;12.210000038146973;13.285000324249268;13.160000324249268;11.569999694824219;10.655000686645508;14.170000076293945;14.84000015258789;14.764999866485596;14.914999961853027;14.550000190734863 False 20.0 20.0 0.0 0.4778413772583008 0.957474946975708 1.4 0.193 0.174 3.25 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.41 2.27 3948.0 1.3564785271323765 15.455592784113437 13.755000114440918 1.4 1.4 10.0 2IMI True 0.019 False True 2IMI_GSH_C 2imi 2006-10-02 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 2imi__1__1.A__1.C 2imi 1 artifact 26 15 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.C A 2 2imi__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 29.2021;-22.959649999999996;64.436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 15 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_112_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_108_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMI_A:SER.98-.;2IMI_A:HIS.101-.;2IMI_A:PHE.102-.;2IMI_A:GLU.103-.;2IMI_A:SER.104-.;2IMI_A:GLY.105-.;2IMI_A:VAL.106-.;2IMI_A:ARG.110-.;2IMI_A:LYS.136-.;2IMI_A:LEU.140-.;2IMI_B:LEU.9-.;2IMI_B:LEU.11-.;2IMI_B:SER.12-.;2IMI_B:PRO.13-.;2IMI_B:PRO.14-.;2IMI_B:CYS.15-.;2IMI_B:ARG.16-.;2IMI_B:ALA.17-.;2IMI_B:VAL.18-.;2IMI_B:ILE.34-.;2IMI_B:LEU.36-.;2IMI_B:HIS.41-.;2IMI_B:LEU.42-.;2IMI_B:PHE.46-.;2IMI_B:ASN.50-.;2IMI_B:GLN.52-.;2IMI_B:HIS.53-.;2IMI_B:THR.54-.;2IMI_B:ILE.55-.;2IMI_B:PRO.56-.;2IMI_B:VAL.57-.;2IMI_B:ILE.65-.;2IMI_B:THR.66-.;2IMI_B:GLU.67-.;2IMI_B:SER.68-.;2IMI_B:HIS.69-.;2IMI_B:ALA.70-.;2IMI_B:ILE.71-.;2IMI_B:MET.72-.;2IMI_B:GLU.103-.;2IMI_B:SER.104-.;2IMI_B:GLY.105-.;2IMI_B:PHE.108-.;2IMI_B:ALA.109-.;2IMI_B:MET.111-.;2IMI_B:ARG.112-.;2IMI_B:PHE.115-.;2IMI_B:GLU.116-.;2IMI_B:LEU.119-.;2IMI_B:PHE.120-.;2IMI_B:SER.161-.;2IMI_B:SER.164-.;2IMI_B:THR.165-.;2IMI_B:LEU.207-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 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molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.41 2.27 3948.0 1.3564785271323765 15.455592784113437 13.755000114440918 1.4 1.4 10.0 2IMI True 0.019 False True 2IMI_GSH_D 2imi 2006-10-02 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 2imi__1__1.B__1.D 2imi 1 artifact 25 17 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.D B 2 2imi__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 45.709199999999996;-13.0502;74.54145 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 17 1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_112_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_112_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_108_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7PVS6 1.E;1.F A;B 3;3 1.B_69_68;1.B_41_40;1.B_53_52;1.B_68_67;1.B_112_111;1.B_55_54;1.B_67_66;1.B_108_107 1.A_101_99;1.A_102_100;1.A_105_103;1.B_12_11;1.B_13_12;1.B_14_13;1.B_36_35;1.B_41_40;1.B_42_41;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_103_102;1.B_104_103;1.B_108_107;1.B_111_110;1.B_112_111;1.B_116_115;1.B_120_119 15.0 0.75 18.0 0.95 23.0 ['CA3,N3,C2', 'O32,C3,CA3'] ['655', '303'] ['121.37', '112.74'] ['2.48', '3.47'] ['0.05', '0.26'] ['2.02', '2.17'] ['126.38', '120.28'] Pass GSH -21990 0 3UIW__C__GSH 0.954 0.133 32.33 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.197;0.108;0.136;0.094;0.119;0.155;0.178;0.108;0.124;0.208;0.128;0.153;0.13;0.128;0.095;0.174;0.187;0.182;0.254;0.211;0.23;0.207;0.123;0.189;0.206;0.177;0.162 0.436;-1.283;-0.484;-0.879;-0.689;-0.32;0.514;-1.283;-0.719;0.593;-0.904;-0.526;-0.535;-0.951;-1.082;-0.11;0.289;-0.278;1.063;0.669;0.922;0.616;-0.595;0.142;0.536;-0.496;-0.413 0.974;0.975;0.968;0.989;0.975;0.97;0.976;0.976;0.979;0.969;0.959;0.971;0.989;0.97;0.984;0.957;0.989;0.977;0.99;0.989;0.977;0.994;0.971;0.986;0.984;0.966;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.74;24.23;30.28;27.8;27.23;35.26;28.1;27.58;19.98;23.64;27.83;27.06;16.77;22.65;28.67;35.33;38.38;45.78;47.92;31.05;26.83;36.28;33.42;22.44;26.04;38.62;22.99;23.02;26.01;19.12;21.7;23.19;16.45;16.42;23.42;21.68;23.8;16.09;19.18;29.09;24.37;19.48;25.92;21.96;28.65;36.24;42.31;13.13;17.56;31.1;40.82;16.42;18.19;21.06;27.3;23.68;23.95;27.11;35.65;46.83;49.42;20.22;27.89;35.27;39.55;22.71;24.56;39.5;21.12;22.73;18.39;25.06;30.22;20.58;23.72;33.55;33.33;33.04;27.12;25.81;18.62;27.28;25.78;23.08;20.6;25.07;32.43;37.58;34.96;31.65;32.72;29.81;18.97;22.51;25.77;15.13;22.77;28.82;30.74;37.9;30.56;34.41;33.11;30.89;36.68;29.29;41.24;14.89;20.07;22.12;30.61;23.27;17.37;11.71;16.24;18.55;22.71;26.15;20.88;20.89;18.24;21.72;21.79;16.48;18.18;25.08;19.44;14.69;22.31;11.24;18.42;20.03;4.58;8.63;9.51;7.82;13.79;16.92;14.03;11.76;17.02;25.37;36.0;15.07;5.19;14.38;14.41;14.96;21.98;19.05;30.97;20.36;24.95;30.45;21.93;19.36;24.71;32.12;26.6;21.68;20.98;23.7;23.31;26.32;18.27;12.27;19.63;23.78;16.59;29.3;26.99;36.34;22.07;22.66;24.96;34.01;28.03;24.32;24.56;25.83;29.54;29.31;37.48;35.68;39.85;44.0;45.23;25.71;27.34;29.73;37.95;39.74;65.71;77.16;79.8;76.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;5;5;5;7;9;8;10;10 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_A:SER.53-.;3UIW_A:LYS.54-.;3UIW_A:THR.56-.;3UIW_A:CYS.57-.;3UIW_A:PRO.58-.;3UIW_A:TYR.59-.;3UIW_A:CYS.60-.;3UIW_A:LYS.61-.;3UIW_A:MET.62-.;3UIW_A:ALA.63-.;3UIW_A:LEU.79-.;3UIW_A:GLN.89-.;3UIW_A:ALA.98-.;3UIW_A:ARG.99-.;3UIW_A:THR.100-.;3UIW_A:VAL.101-.;3UIW_A:PRO.102-.;3UIW_A:ARG.103-.;3UIW_A:VAL.104-.;3UIW_A:GLY.112-.;3UIW_A:GLY.113-.;3UIW_A:GLY.114-.;3UIW_A:SER.115-.;3UIW_A:ASP.116-.;3UIW_A:THR.117-.;3UIW_A:LYS.118-.;3UIW_A:GLN.119-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 41.27;36.37;34.12;30.76;30.52;26.29;27.82;33.58;29.2;29.44;30.14;37.35;44.92;24.92;32.44;31.99;25.27;30.03;34.12;36.07 41.27000045776367;36.369998931884766;34.119998931884766;30.760000228881836;30.520000457763672;26.290000915527344;27.81999969482422;33.58000183105469;29.200000762939453;29.440000534057617;30.14000129699707;37.349998474121094;44.92000198364258;24.920000076293945;32.44000244140625;31.989999771118164;25.270000457763672;30.030000686645508;34.119998931884766;36.06999969482422 24.94999885559082;24.049999237060547;23.505000114440918;23.924999237060547;22.024999618530273;24.815000534057617;24.369998931884766;24.934999465942383;26.079999923706055;25.175000190734863;26.09500026702881;28.31999969482422;27.4399995803833;26.149999618530273;25.59500026702881;28.074999809265137;29.200000762939453;29.2450008392334;28.385000228881836;29.440000534057617 False 20.0 20.0 0.0 0.1157677173614502 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_C 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__1__1.A__1.C 3uiw 1 holo 18 12 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.C A 2 3uiw__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -36.009;24.383900000000004;-23.32975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 18 12 1.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_59_type:hydrophobic_contacts;1.A_116_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.F A 4 1.A_54_25;1.A_114_85;1.A_59_30;1.A_116_87;1.A_101_72;1.A_89_60;1.A_115_86 1.A_54_25;1.A_56_27;1.A_57_28;1.A_58_29;1.A_59_30;1.A_60_31;1.A_62_33;1.A_89_60;1.A_99_70;1.A_100_71;1.A_101_72;1.A_102_73;1.A_103_74;1.A_112_83;1.A_113_84;1.A_114_85;1.A_115_86;1.A_116_87 15.0 2.27 18.0 1.7 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['64.77', '107.22', '108.15', '22.60'] ['37.15', '53.23', '53.01', '18.57'] ['0.88', '0.03', '0.17', '1.70'] ['4.90', '1.67', '1.66', '3.42'] ['156.47', '-2.68', '178.22', '-44.80'] ['CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,C3'] ['1901', '1637', '136', '303'] ['1.34', '1.33', '1.81', '1.51'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01', '0.00'] ['6.39', '5.13', '-2.23', '-2.44'] ['1.47', '1.44', '1.76', '1.45'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['7200', '471', '1899', '366', '1637', '34'] ['124.09', '115.83', '122.95', '116.54', '122.99', '114.19'] ['2.27', '1.73', '1.69', '2.02', '2.15', '1.12'] ['0.00', '0.59', '0.14', '0.03', '0.03', '1.37'] ['-2.09', '3.34', '-3.12', '2.16', '-2.41', '-3.98'] ['119.34', '121.62', '117.69', '120.89', '117.82', '109.72'] ['SG2'] ['2.33'] ['1.11'] ['1'] Fail GSH -21992 2 3UIW__E__GSH 0.886 0.223 57.72 0.75 20.0 1.0 B 201.0 E 2.0 . True 0.135;0.169;0.121;0.112;0.107;0.279;0.14;0.093;0.127;0.119;0.129;0.158;0.132;0.196;0.194;0.175;0.173;0.229;0.261;0.176;0.151;0.137;0.109;0.087;0.056;0.099;0.201 -0.428;-0.587;-0.703;-0.58;-0.862;1.57;-0.116;-1.454;-0.674;-0.695;-0.889;-0.463;-0.507;-0.103;0.362;-0.095;0.088;0.308;1.166;-0.193;-0.127;-0.313;-0.685;-1.096;-1.634;-1.023;-0.222 0.949;0.936;0.948;0.978;0.978;0.905;0.967;0.966;0.94;0.969;0.969;0.949;0.979;0.939;0.862;0.951;0.984;0.914;0.978;0.94;0.958;0.895;0.953;0.972;0.97;0.967;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.08;42.29;50.64;43.15;46.24;40.18;69.91;66.89;63.29;62.53;66.37;64.06;62.2;64.67;60.03;68.7;66.44;68.54;73.97;66.19;66.11;61.41;62.07;58.4;61.28;57.28;53.41;73.36;60.86;63.74;60.14;65.01;73.62;76.52;68.53;49.02;56.79;56.85;58.24;71.27;80.27;81.77;82.21;81.43;83.77;80.02;70.4;57.3;56.33;60.15;57.75;51.83;54.66;61.89;54.38;47.58;48.0;50.87;41.2;48.88;58.12;71.98;53.13;58.15;80.45;36.77;52.37;46.5;47.43;52.59;48.99;48.18;48.82;55.96;51.57;42.64;41.15;35.11;36.9;57.62;59.32;58.55;48.5;60.66;68.32;78.96;82.29;79.94;67.71;56.78;67.29;74.36;52.42;68.83;77.81;79.58;71.97;76.76;75.73;73.84;81.44;79.4;79.14;80.98;74.61;80.36;68.72;69.06;58.9;56.84;71.93;55.09;52.79;55.96;46.08;52.3;56.81;60.91;48.5;47.34;45.43;55.78;56.03;52.78;54.76;59.79;68.66;75.5;75.56;64.61;64.86;58.93;51.95;52.92;51.39;50.44;47.85;43.34;49.46;56.54;60.38;64.14;63.75;57.52;58.13;50.95;55.45;64.18;66.79;67.44;66.6;67.0;61.27;62.67;56.53;64.52;62.24;69.07;68.92;76.56;71.62;72.74;62.88;61.21;70.5;71.52;70.43;68.03;71.68;71.74;63.49;76.96;61.67;57.51;64.68;66.39;50.43;51.47;48.76;71.5;76.93;76.45;78.57;75.59;75.0;77.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;9;5;5;5;7;9;8;10 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_B:SER.53-.;3UIW_B:LYS.54-.;3UIW_B:THR.56-.;3UIW_B:CYS.57-.;3UIW_B:PRO.58-.;3UIW_B:TYR.59-.;3UIW_B:CYS.60-.;3UIW_B:LYS.61-.;3UIW_B:MET.62-.;3UIW_B:ALA.63-.;3UIW_B:LEU.79-.;3UIW_B:GLN.89-.;3UIW_B:ALA.98-.;3UIW_B:ARG.99-.;3UIW_B:THR.100-.;3UIW_B:VAL.101-.;3UIW_B:PRO.102-.;3UIW_B:ARG.103-.;3UIW_B:VAL.104-.;3UIW_B:ILE.111-.;3UIW_B:GLY.112-.;3UIW_B:GLY.113-.;3UIW_B:GLY.114-.;3UIW_B:SER.115-.;3UIW_B:ASP.116-.;3UIW_B:THR.117-.;3UIW_B:LYS.118-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 51.45;54.71;60.88;55.2;67.85;43.02;47.85;56.1;52.6;62.42;61.42;63.47;69.03;56.12;54.5;61.27;60.4;60.39;63.04;52.7 51.45000076293945;54.709999084472656;60.880001068115234;55.20000076293945;67.85000610351562;43.02000045776367;47.849998474121094;56.099998474121094;52.599998474121094;62.42000198364258;61.42000198364258;63.470001220703125;69.02999877929688;56.119998931884766;54.5;61.27000045776367;60.400001525878906;60.38999938964844;63.040000915527344;52.70000076293945 66.8949966430664;64.0049991607666;64.0049991607666;63.96500015258789;61.42000198364258;62.66999816894531;61.27000045776367;61.27000045776367;62.42000198364258;60.90999984741211;62.20000076293945;64.36499786376953;64.05999755859375;63.165000915527344;62.20000076293945;64.66999816894531;64.66999816894531;65.38999938964844;62.94500160217285;64.66999816894531 True 20.0 20.0 0.0 0.1137928962707519 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_E 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__2__1.B__1.E 3uiw 2 holo 17 9 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.E B 2 3uiw__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 -27.694599999999998;8.42365;22.7463 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 17 9 1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_116_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_54_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B_54_24;1.B_114_84;1.B_59_29;1.B_116_86;1.B_101_71;1.B_89_59;1.B_115_85 1.B_54_24;1.B_56_26;1.B_57_27;1.B_58_28;1.B_59_29;1.B_60_30;1.B_89_59;1.B_99_69;1.B_100_70;1.B_101_71;1.B_102_72;1.B_103_73;1.B_112_82;1.B_113_83;1.B_114_84;1.B_115_85;1.B_116_86 14.0 2.37 18.0 2.14 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['62.39', '109.31', '109.74', '22.25', '61.67', '62.47'] ['30.05', '53.23', '53.01', '18.56', '20.64', '19.02'] ['1.77', '0.29', '0.18', '1.35', '14.27', '16.16'] ['0.82', '1.41', '1.48', '4.27', '0.00', '0.00'] ['148.68', '-0.59', '179.81', '-45.15', '63.94', '-114.98'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.02'] ['6.30', '-2.84', '5.68', '-2.78'] ['1.47', '1.50', '1.46', '1.75'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['7200', '471', '1899', '34', '241', '303'] ['124.09', '115.83', '122.95', '114.19', '113.06', '112.74'] ['2.27', '1.73', '1.69', '1.12', '3.08', '3.47'] ['0.04', '1.96', '0.00', '3.82', '0.53', '0.43'] ['-2.28', '4.13', '-2.61', '-6.16', '-2.01', '2.37'] ['118.90', '122.99', '118.55', '107.27', '106.87', '120.98'] ['SG2', 'SG2', 'HG13', 'HG13'] ['2.31', '2.57', '2.51', '2.57'] ['1.28', '0.44', '0.46', '0.40'] ['0', '28', '27', '42'] Fail GSH -21993 3 3UIW__C__GSH 0.954 0.133 32.33 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.197;0.108;0.136;0.094;0.119;0.155;0.178;0.108;0.124;0.208;0.128;0.153;0.13;0.128;0.095;0.174;0.187;0.182;0.254;0.211;0.23;0.207;0.123;0.189;0.206;0.177;0.162 0.436;-1.283;-0.484;-0.879;-0.689;-0.32;0.514;-1.283;-0.719;0.593;-0.904;-0.526;-0.535;-0.951;-1.082;-0.11;0.289;-0.278;1.063;0.669;0.922;0.616;-0.595;0.142;0.536;-0.496;-0.413 0.974;0.975;0.968;0.989;0.975;0.97;0.976;0.976;0.979;0.969;0.959;0.971;0.989;0.97;0.984;0.957;0.989;0.977;0.99;0.989;0.977;0.994;0.971;0.986;0.984;0.966;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.74;24.23;30.28;27.8;27.23;35.26;28.1;27.58;19.98;23.64;27.83;27.06;16.77;22.65;28.67;35.33;38.38;45.78;47.92;31.05;26.83;36.28;33.42;22.44;26.04;38.62;22.99;23.02;26.01;19.12;21.7;23.19;16.45;16.42;23.42;21.68;23.8;16.09;19.18;29.09;24.37;19.48;25.92;21.96;28.65;36.24;42.31;13.13;17.56;31.1;40.82;16.42;18.19;21.06;27.3;23.68;23.95;27.11;35.65;46.83;49.42;20.22;27.89;35.27;39.55;22.71;24.56;39.5;21.12;22.73;18.39;25.06;30.22;20.58;23.72;33.55;33.33;33.04;27.12;25.81;18.62;27.28;25.78;23.08;20.6;25.07;32.43;37.58;34.96;31.65;32.72;29.81;18.97;22.51;25.77;15.13;22.77;28.82;30.74;37.9;30.56;34.41;33.11;30.89;36.68;29.29;41.24;14.89;20.07;22.12;30.61;23.27;17.37;11.71;16.24;18.55;22.71;26.15;20.88;20.89;18.24;21.72;21.79;16.48;18.18;25.08;19.44;14.69;22.31;11.24;18.42;20.03;4.58;8.63;9.51;7.82;13.79;16.92;14.03;11.76;17.02;25.37;36.0;15.07;5.19;14.38;14.41;14.96;21.98;19.05;30.97;20.36;24.95;30.45;21.93;19.36;24.71;32.12;26.6;21.68;20.98;23.7;23.31;26.32;18.27;12.27;19.63;23.78;16.59;29.3;26.99;36.34;22.07;22.66;24.96;34.01;28.03;24.32;24.56;25.83;29.54;29.31;37.48;35.68;39.85;44.0;45.23;25.71;27.34;29.73;37.95;39.74;65.71;77.16;79.8;76.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;5;5;5;7;9;8;10;10 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_A:SER.53-.;3UIW_A:LYS.54-.;3UIW_A:THR.56-.;3UIW_A:CYS.57-.;3UIW_A:PRO.58-.;3UIW_A:TYR.59-.;3UIW_A:CYS.60-.;3UIW_A:LYS.61-.;3UIW_A:MET.62-.;3UIW_A:ALA.63-.;3UIW_A:LEU.79-.;3UIW_A:GLN.89-.;3UIW_A:ALA.98-.;3UIW_A:ARG.99-.;3UIW_A:THR.100-.;3UIW_A:VAL.101-.;3UIW_A:PRO.102-.;3UIW_A:ARG.103-.;3UIW_A:VAL.104-.;3UIW_A:GLY.112-.;3UIW_A:GLY.113-.;3UIW_A:GLY.114-.;3UIW_A:SER.115-.;3UIW_A:ASP.116-.;3UIW_A:THR.117-.;3UIW_A:LYS.118-.;3UIW_A:GLN.119-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 41.27;36.37;34.12;30.76;30.52;26.29;27.82;33.58;29.2;29.44;30.14;37.35;44.92;24.92;32.44;31.99;25.27;30.03;34.12;36.07 41.27000045776367;36.369998931884766;34.119998931884766;30.760000228881836;30.520000457763672;26.290000915527344;27.81999969482422;33.58000183105469;29.200000762939453;29.440000534057617;30.14000129699707;37.349998474121094;44.92000198364258;24.920000076293945;32.44000244140625;31.989999771118164;25.270000457763672;30.030000686645508;34.119998931884766;36.06999969482422 24.94999885559082;24.049999237060547;23.505000114440918;23.924999237060547;22.024999618530273;24.815000534057617;24.369998931884766;24.934999465942383;26.079999923706055;25.175000190734863;26.09500026702881;28.31999969482422;27.4399995803833;26.149999618530273;25.59500026702881;28.074999809265137;29.200000762939453;29.2450008392334;28.385000228881836;29.440000534057617 False 20.0 20.0 0.0 0.1157677173614502 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_C 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__3__1.A__1.C 3uiw 3 holo 18 12 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.C A 2 3uiw__3__1.C 1 C GSH SMALLMOLECULE cofactor 11 -36.009;24.383900000000004;-23.32975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 18 12 1.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_59_type:hydrophobic_contacts;1.A_116_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 1.F A 4 1.A_54_25;1.A_114_85;1.A_59_30;1.A_116_87;1.A_101_72;1.A_89_60;1.A_115_86 1.A_54_25;1.A_56_27;1.A_57_28;1.A_58_29;1.A_59_30;1.A_60_31;1.A_62_33;1.A_89_60;1.A_99_70;1.A_100_71;1.A_101_72;1.A_102_73;1.A_103_74;1.A_112_83;1.A_113_84;1.A_114_85;1.A_115_86;1.A_116_87 15.0 2.27 18.0 1.7 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['64.77', '107.22', '108.15', '22.60'] ['37.15', '53.23', '53.01', '18.57'] ['0.88', '0.03', '0.17', '1.70'] ['4.90', '1.67', '1.66', '3.42'] ['156.47', '-2.68', '178.22', '-44.80'] ['CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,C3'] ['1901', '1637', '136', '303'] ['1.34', '1.33', '1.81', '1.51'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01', '0.00'] ['6.39', '5.13', '-2.23', '-2.44'] ['1.47', '1.44', '1.76', '1.45'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['7200', '471', '1899', '366', '1637', '34'] ['124.09', '115.83', '122.95', '116.54', '122.99', '114.19'] ['2.27', '1.73', '1.69', '2.02', '2.15', '1.12'] ['0.00', '0.59', '0.14', '0.03', '0.03', '1.37'] ['-2.09', '3.34', '-3.12', '2.16', '-2.41', '-3.98'] ['119.34', '121.62', '117.69', '120.89', '117.82', '109.72'] ['SG2'] ['2.33'] ['1.11'] ['1'] Fail GSH -21995 5 3UIW__E__GSH 0.886 0.223 57.72 0.75 20.0 1.0 B 201.0 E 2.0 . True 0.135;0.169;0.121;0.112;0.107;0.279;0.14;0.093;0.127;0.119;0.129;0.158;0.132;0.196;0.194;0.175;0.173;0.229;0.261;0.176;0.151;0.137;0.109;0.087;0.056;0.099;0.201 -0.428;-0.587;-0.703;-0.58;-0.862;1.57;-0.116;-1.454;-0.674;-0.695;-0.889;-0.463;-0.507;-0.103;0.362;-0.095;0.088;0.308;1.166;-0.193;-0.127;-0.313;-0.685;-1.096;-1.634;-1.023;-0.222 0.949;0.936;0.948;0.978;0.978;0.905;0.967;0.966;0.94;0.969;0.969;0.949;0.979;0.939;0.862;0.951;0.984;0.914;0.978;0.94;0.958;0.895;0.953;0.972;0.97;0.967;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.08;42.29;50.64;43.15;46.24;40.18;69.91;66.89;63.29;62.53;66.37;64.06;62.2;64.67;60.03;68.7;66.44;68.54;73.97;66.19;66.11;61.41;62.07;58.4;61.28;57.28;53.41;73.36;60.86;63.74;60.14;65.01;73.62;76.52;68.53;49.02;56.79;56.85;58.24;71.27;80.27;81.77;82.21;81.43;83.77;80.02;70.4;57.3;56.33;60.15;57.75;51.83;54.66;61.89;54.38;47.58;48.0;50.87;41.2;48.88;58.12;71.98;53.13;58.15;80.45;36.77;52.37;46.5;47.43;52.59;48.99;48.18;48.82;55.96;51.57;42.64;41.15;35.11;36.9;57.62;59.32;58.55;48.5;60.66;68.32;78.96;82.29;79.94;67.71;56.78;67.29;74.36;52.42;68.83;77.81;79.58;71.97;76.76;75.73;73.84;81.44;79.4;79.14;80.98;74.61;80.36;68.72;69.06;58.9;56.84;71.93;55.09;52.79;55.96;46.08;52.3;56.81;60.91;48.5;47.34;45.43;55.78;56.03;52.78;54.76;59.79;68.66;75.5;75.56;64.61;64.86;58.93;51.95;52.92;51.39;50.44;47.85;43.34;49.46;56.54;60.38;64.14;63.75;57.52;58.13;50.95;55.45;64.18;66.79;67.44;66.6;67.0;61.27;62.67;56.53;64.52;62.24;69.07;68.92;76.56;71.62;72.74;62.88;61.21;70.5;71.52;70.43;68.03;71.68;71.74;63.49;76.96;61.67;57.51;64.68;66.39;50.43;51.47;48.76;71.5;76.93;76.45;78.57;75.59;75.0;77.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;9;5;5;5;7;9;8;10 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_B:SER.53-.;3UIW_B:LYS.54-.;3UIW_B:THR.56-.;3UIW_B:CYS.57-.;3UIW_B:PRO.58-.;3UIW_B:TYR.59-.;3UIW_B:CYS.60-.;3UIW_B:LYS.61-.;3UIW_B:MET.62-.;3UIW_B:ALA.63-.;3UIW_B:LEU.79-.;3UIW_B:GLN.89-.;3UIW_B:ALA.98-.;3UIW_B:ARG.99-.;3UIW_B:THR.100-.;3UIW_B:VAL.101-.;3UIW_B:PRO.102-.;3UIW_B:ARG.103-.;3UIW_B:VAL.104-.;3UIW_B:ILE.111-.;3UIW_B:GLY.112-.;3UIW_B:GLY.113-.;3UIW_B:GLY.114-.;3UIW_B:SER.115-.;3UIW_B:ASP.116-.;3UIW_B:THR.117-.;3UIW_B:LYS.118-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 51.45;54.71;60.88;55.2;67.85;43.02;47.85;56.1;52.6;62.42;61.42;63.47;69.03;56.12;54.5;61.27;60.4;60.39;63.04;52.7 51.45000076293945;54.709999084472656;60.880001068115234;55.20000076293945;67.85000610351562;43.02000045776367;47.849998474121094;56.099998474121094;52.599998474121094;62.42000198364258;61.42000198364258;63.470001220703125;69.02999877929688;56.119998931884766;54.5;61.27000045776367;60.400001525878906;60.38999938964844;63.040000915527344;52.70000076293945 66.8949966430664;64.0049991607666;64.0049991607666;63.96500015258789;61.42000198364258;62.66999816894531;61.27000045776367;61.27000045776367;62.42000198364258;60.90999984741211;62.20000076293945;64.36499786376953;64.05999755859375;63.165000915527344;62.20000076293945;64.66999816894531;64.66999816894531;65.38999938964844;62.94500160217285;64.66999816894531 True 20.0 20.0 0.0 0.1137928962707519 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_E 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__3__1.B__1.E 3uiw 3 holo 17 9 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.E B 2 3uiw__3__1.E 1 E GSH SMALLMOLECULE cofactor 11 -27.694599999999998;8.42365;22.7463 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 17 9 1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_116_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_54_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 1.B_54_24;1.B_114_84;1.B_59_29;1.B_116_86;1.B_101_71;1.B_89_59;1.B_115_85 1.B_54_24;1.B_56_26;1.B_57_27;1.B_58_28;1.B_59_29;1.B_60_30;1.B_89_59;1.B_99_69;1.B_100_70;1.B_101_71;1.B_102_72;1.B_103_73;1.B_112_82;1.B_113_83;1.B_114_84;1.B_115_85;1.B_116_86 14.0 2.37 18.0 2.14 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['62.39', '109.31', '109.74', '22.25', '61.67', '62.47'] ['30.05', '53.23', '53.01', '18.56', '20.64', '19.02'] ['1.77', '0.29', '0.18', '1.35', '14.27', '16.16'] ['0.82', '1.41', '1.48', '4.27', '0.00', '0.00'] ['148.68', '-0.59', '179.81', '-45.15', '63.94', '-114.98'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.02'] ['6.30', '-2.84', '5.68', '-2.78'] ['1.47', '1.50', '1.46', '1.75'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['7200', '471', '1899', '34', '241', '303'] ['124.09', '115.83', '122.95', '114.19', '113.06', '112.74'] ['2.27', '1.73', '1.69', '1.12', '3.08', '3.47'] ['0.04', '1.96', '0.00', '3.82', '0.53', '0.43'] ['-2.28', '4.13', '-2.61', '-6.16', '-2.01', '2.37'] ['118.90', '122.99', '118.55', '107.27', '106.87', '120.98'] ['SG2', 'SG2', 'HG13', 'HG13'] ['2.31', '2.57', '2.51', '2.57'] ['1.28', '0.44', '0.46', '0.40'] ['0', '28', '27', '42'] Fail GSH -21996 6 3UIW__C__GSH 0.954 0.133 32.33 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.197;0.108;0.136;0.094;0.119;0.155;0.178;0.108;0.124;0.208;0.128;0.153;0.13;0.128;0.095;0.174;0.187;0.182;0.254;0.211;0.23;0.207;0.123;0.189;0.206;0.177;0.162 0.436;-1.283;-0.484;-0.879;-0.689;-0.32;0.514;-1.283;-0.719;0.593;-0.904;-0.526;-0.535;-0.951;-1.082;-0.11;0.289;-0.278;1.063;0.669;0.922;0.616;-0.595;0.142;0.536;-0.496;-0.413 0.974;0.975;0.968;0.989;0.975;0.97;0.976;0.976;0.979;0.969;0.959;0.971;0.989;0.97;0.984;0.957;0.989;0.977;0.99;0.989;0.977;0.994;0.971;0.986;0.984;0.966;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.74;24.23;30.28;27.8;27.23;35.26;28.1;27.58;19.98;23.64;27.83;27.06;16.77;22.65;28.67;35.33;38.38;45.78;47.92;31.05;26.83;36.28;33.42;22.44;26.04;38.62;22.99;23.02;26.01;19.12;21.7;23.19;16.45;16.42;23.42;21.68;23.8;16.09;19.18;29.09;24.37;19.48;25.92;21.96;28.65;36.24;42.31;13.13;17.56;31.1;40.82;16.42;18.19;21.06;27.3;23.68;23.95;27.11;35.65;46.83;49.42;20.22;27.89;35.27;39.55;22.71;24.56;39.5;21.12;22.73;18.39;25.06;30.22;20.58;23.72;33.55;33.33;33.04;27.12;25.81;18.62;27.28;25.78;23.08;20.6;25.07;32.43;37.58;34.96;31.65;32.72;29.81;18.97;22.51;25.77;15.13;22.77;28.82;30.74;37.9;30.56;34.41;33.11;30.89;36.68;29.29;41.24;14.89;20.07;22.12;30.61;23.27;17.37;11.71;16.24;18.55;22.71;26.15;20.88;20.89;18.24;21.72;21.79;16.48;18.18;25.08;19.44;14.69;22.31;11.24;18.42;20.03;4.58;8.63;9.51;7.82;13.79;16.92;14.03;11.76;17.02;25.37;36.0;15.07;5.19;14.38;14.41;14.96;21.98;19.05;30.97;20.36;24.95;30.45;21.93;19.36;24.71;32.12;26.6;21.68;20.98;23.7;23.31;26.32;18.27;12.27;19.63;23.78;16.59;29.3;26.99;36.34;22.07;22.66;24.96;34.01;28.03;24.32;24.56;25.83;29.54;29.31;37.48;35.68;39.85;44.0;45.23;25.71;27.34;29.73;37.95;39.74;65.71;77.16;79.8;76.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;5;5;5;7;9;8;10;10 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 6;9;7;6;7;12;6;8;8;5;8;9;5;11;7;7;7;11;7;4;4;4;6;8;7;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_A:SER.53-.;3UIW_A:LYS.54-.;3UIW_A:THR.56-.;3UIW_A:CYS.57-.;3UIW_A:PRO.58-.;3UIW_A:TYR.59-.;3UIW_A:CYS.60-.;3UIW_A:LYS.61-.;3UIW_A:MET.62-.;3UIW_A:ALA.63-.;3UIW_A:LEU.79-.;3UIW_A:GLN.89-.;3UIW_A:ALA.98-.;3UIW_A:ARG.99-.;3UIW_A:THR.100-.;3UIW_A:VAL.101-.;3UIW_A:PRO.102-.;3UIW_A:ARG.103-.;3UIW_A:VAL.104-.;3UIW_A:GLY.112-.;3UIW_A:GLY.113-.;3UIW_A:GLY.114-.;3UIW_A:SER.115-.;3UIW_A:ASP.116-.;3UIW_A:THR.117-.;3UIW_A:LYS.118-.;3UIW_A:GLN.119-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 41.27;36.37;34.12;30.76;30.52;26.29;27.82;33.58;29.2;29.44;30.14;37.35;44.92;24.92;32.44;31.99;25.27;30.03;34.12;36.07 41.27000045776367;36.369998931884766;34.119998931884766;30.760000228881836;30.520000457763672;26.290000915527344;27.81999969482422;33.58000183105469;29.200000762939453;29.440000534057617;30.14000129699707;37.349998474121094;44.92000198364258;24.920000076293945;32.44000244140625;31.989999771118164;25.270000457763672;30.030000686645508;34.119998931884766;36.06999969482422 24.94999885559082;24.049999237060547;23.505000114440918;23.924999237060547;22.024999618530273;24.815000534057617;24.369998931884766;24.934999465942383;26.079999923706055;25.175000190734863;26.09500026702881;28.31999969482422;27.4399995803833;26.149999618530273;25.59500026702881;28.074999809265137;29.200000762939453;29.2450008392334;28.385000228881836;29.440000534057617 False 20.0 20.0 0.0 0.1157677173614502 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_C 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__3__2.A__2.C 3uiw 3 holo 18 12 2.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 2.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 2.C A 2 3uiw__3__2.C 2 C GSH SMALLMOLECULE cofactor 11 -3.1125;43.376549999999995;23.32975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 18 12 2.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_59_type:hydrophobic_contacts;2.A_59_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_116_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_116_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 2.A A 1 154 CATH__3.40.30.10,SCOP2B__8063554,Pfam__PF00462,UniProt__Q6DH06 2.F A 4 2.A_54_25;2.A_114_85;2.A_59_30;2.A_116_87;2.A_101_72;2.A_89_60;2.A_115_86 2.A_54_25;2.A_56_27;2.A_57_28;2.A_58_29;2.A_59_30;2.A_60_31;2.A_62_33;2.A_89_60;2.A_99_70;2.A_100_71;2.A_101_72;2.A_102_73;2.A_103_74;2.A_112_83;2.A_113_84;2.A_114_85;2.A_115_86;2.A_116_87 15.0 2.27 18.0 1.7 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['64.77', '107.22', '108.15', '22.60'] ['37.15', '53.23', '53.01', '18.57'] ['0.88', '0.03', '0.17', '1.70'] ['4.90', '1.67', '1.66', '3.42'] ['156.47', '-2.68', '178.22', '-44.80'] ['CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,C3'] ['1901', '1637', '136', '303'] ['1.34', '1.33', '1.81', '1.51'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01', '0.00'] ['6.39', '5.13', '-2.23', '-2.44'] ['1.47', '1.44', '1.76', '1.45'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['7200', '471', '1899', '366', '1637', '34'] ['124.09', '115.83', '122.95', '116.54', '122.99', '114.19'] ['2.27', '1.73', '1.69', '2.02', '2.15', '1.12'] ['0.00', '0.59', '0.14', '0.03', '0.03', '1.37'] ['-2.09', '3.34', '-3.12', '2.16', '-2.41', '-3.98'] ['119.34', '121.62', '117.69', '120.89', '117.82', '109.72'] ['SG2'] ['2.33'] ['1.11'] ['1'] Fail GSH -21998 8 3UIW__E__GSH 0.886 0.223 57.72 0.75 20.0 1.0 B 201.0 E 2.0 . True 0.135;0.169;0.121;0.112;0.107;0.279;0.14;0.093;0.127;0.119;0.129;0.158;0.132;0.196;0.194;0.175;0.173;0.229;0.261;0.176;0.151;0.137;0.109;0.087;0.056;0.099;0.201 -0.428;-0.587;-0.703;-0.58;-0.862;1.57;-0.116;-1.454;-0.674;-0.695;-0.889;-0.463;-0.507;-0.103;0.362;-0.095;0.088;0.308;1.166;-0.193;-0.127;-0.313;-0.685;-1.096;-1.634;-1.023;-0.222 0.949;0.936;0.948;0.978;0.978;0.905;0.967;0.966;0.94;0.969;0.969;0.949;0.979;0.939;0.862;0.951;0.984;0.914;0.978;0.94;0.958;0.895;0.953;0.972;0.97;0.967;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.08;42.29;50.64;43.15;46.24;40.18;69.91;66.89;63.29;62.53;66.37;64.06;62.2;64.67;60.03;68.7;66.44;68.54;73.97;66.19;66.11;61.41;62.07;58.4;61.28;57.28;53.41;73.36;60.86;63.74;60.14;65.01;73.62;76.52;68.53;49.02;56.79;56.85;58.24;71.27;80.27;81.77;82.21;81.43;83.77;80.02;70.4;57.3;56.33;60.15;57.75;51.83;54.66;61.89;54.38;47.58;48.0;50.87;41.2;48.88;58.12;71.98;53.13;58.15;80.45;36.77;52.37;46.5;47.43;52.59;48.99;48.18;48.82;55.96;51.57;42.64;41.15;35.11;36.9;57.62;59.32;58.55;48.5;60.66;68.32;78.96;82.29;79.94;67.71;56.78;67.29;74.36;52.42;68.83;77.81;79.58;71.97;76.76;75.73;73.84;81.44;79.4;79.14;80.98;74.61;80.36;68.72;69.06;58.9;56.84;71.93;55.09;52.79;55.96;46.08;52.3;56.81;60.91;48.5;47.34;45.43;55.78;56.03;52.78;54.76;59.79;68.66;75.5;75.56;64.61;64.86;58.93;51.95;52.92;51.39;50.44;47.85;43.34;49.46;56.54;60.38;64.14;63.75;57.52;58.13;50.95;55.45;64.18;66.79;67.44;66.6;67.0;61.27;62.67;56.53;64.52;62.24;69.07;68.92;76.56;71.62;72.74;62.88;61.21;70.5;71.52;70.43;68.03;71.68;71.74;63.49;76.96;61.67;57.51;64.68;66.39;50.43;51.47;48.76;71.5;76.93;76.45;78.57;75.59;75.0;77.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;10;9;6;9;10;6;12;8;8;8;12;8;9;5;5;5;7;9;8;10 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 6;9;7;6;7;12;6;5;8;5;8;9;5;7;7;7;7;11;7;8;4;4;4;5;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UIW_B:SER.53-.;3UIW_B:LYS.54-.;3UIW_B:THR.56-.;3UIW_B:CYS.57-.;3UIW_B:PRO.58-.;3UIW_B:TYR.59-.;3UIW_B:CYS.60-.;3UIW_B:LYS.61-.;3UIW_B:MET.62-.;3UIW_B:ALA.63-.;3UIW_B:LEU.79-.;3UIW_B:GLN.89-.;3UIW_B:ALA.98-.;3UIW_B:ARG.99-.;3UIW_B:THR.100-.;3UIW_B:VAL.101-.;3UIW_B:PRO.102-.;3UIW_B:ARG.103-.;3UIW_B:VAL.104-.;3UIW_B:ILE.111-.;3UIW_B:GLY.112-.;3UIW_B:GLY.113-.;3UIW_B:GLY.114-.;3UIW_B:SER.115-.;3UIW_B:ASP.116-.;3UIW_B:THR.117-.;3UIW_B:LYS.118-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 51.45;54.71;60.88;55.2;67.85;43.02;47.85;56.1;52.6;62.42;61.42;63.47;69.03;56.12;54.5;61.27;60.4;60.39;63.04;52.7 51.45000076293945;54.709999084472656;60.880001068115234;55.20000076293945;67.85000610351562;43.02000045776367;47.849998474121094;56.099998474121094;52.599998474121094;62.42000198364258;61.42000198364258;63.470001220703125;69.02999877929688;56.119998931884766;54.5;61.27000045776367;60.400001525878906;60.38999938964844;63.040000915527344;52.70000076293945 66.8949966430664;64.0049991607666;64.0049991607666;63.96500015258789;61.42000198364258;62.66999816894531;61.27000045776367;61.27000045776367;62.42000198364258;60.90999984741211;62.20000076293945;64.36499786376953;64.05999755859375;63.165000915527344;62.20000076293945;64.66999816894531;64.66999816894531;65.38999938964844;62.94500160217285;64.66999816894531 True 20.0 20.0 0.0 0.1137928962707519 0.3073339462280273 2.6 0.2502 0.1891 13.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.16 2.74 1681.0 2.0000395506867816 45.474033308341205 43.18000030517578 2.601 2.6 ? 3UIW True 0.0610999999999999 False False 3UIW_GSH_E 3uiw 2011-11-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.0 2.601 3uiw__3__2.B__2.E 3uiw 3 holo 17 8 2.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 2.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 2.E B 2 3uiw__3__2.E 2 E GSH SMALLMOLECULE cofactor 11 6.552249999999999;28.19595;-22.7463 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 7 17 8 2.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_59_type:hydrophobic_contacts;2.B_54_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 2.B B 1 154 CATH__3.40.30.10,SCOP2__8063553,SCOP2__8063554,Pfam__PF00462,UniProt__Q6DH06 2.B_54_24;2.B_114_84;2.B_59_29;2.B_116_86;2.B_101_71;2.B_89_59;2.B_115_85 2.B_54_24;2.B_56_26;2.B_57_27;2.B_58_28;2.B_59_29;2.B_60_30;2.B_89_59;2.B_99_69;2.B_100_70;2.B_101_71;2.B_102_72;2.B_103_73;2.B_112_82;2.B_113_83;2.B_114_84;2.B_115_85;2.B_116_86 14.0 2.37 18.0 2.14 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['62.39', '109.31', '109.74', '22.25', '61.67', '62.47'] ['30.05', '53.23', '53.01', '18.56', '20.64', '19.02'] ['1.77', '0.29', '0.18', '1.35', '14.27', '16.16'] ['0.82', '1.41', '1.48', '4.27', '0.00', '0.00'] ['148.68', '-0.59', '179.81', '-45.15', '63.94', '-114.98'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.02'] ['6.30', '-2.84', '5.68', '-2.78'] ['1.47', '1.50', '1.46', '1.75'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['7200', '471', '1899', '34', '241', '303'] ['124.09', '115.83', '122.95', '114.19', '113.06', '112.74'] ['2.27', '1.73', '1.69', '1.12', '3.08', '3.47'] ['0.04', '1.96', '0.00', '3.82', '0.53', '0.43'] ['-2.28', '4.13', '-2.61', '-6.16', '-2.01', '2.37'] ['118.90', '122.99', '118.55', '107.27', '106.87', '120.98'] ['SG2', 'SG2', 'HG13', 'HG13'] ['2.31', '2.57', '2.51', '2.57'] ['1.28', '0.44', '0.46', '0.40'] ['0', '28', '27', '42'] Fail GSH -22713 98 1FRO__F__GSB 0.872 0.254 36.87 1.0 27.0 1.0 A 200.0 F 3.0 . True 0.086;0.089;0.134;0.085;0.071;0.093;0.075;0.124;0.094;0.142;0.118;0.095;0.267;0.135;0.112;0.119;0.083;0.081;0.094;0.069;0.072;0.285;0.382;0.352;0.694;0.08;0.082;0.059;0.065;0.07;0.088;0.103;0.08;0.115;0.111;0.141;0.111;0.085;0.076;0.082;0.169;0.161;0.088;0.071;0.062;0.071;0.075;0.102;0.083;0.03 -0.693;-0.829;-0.411;-0.709;-1.232;-0.58;-1.023;-0.297;-1.108;-0.467;-0.415;-0.548;1.202;-0.009;-0.624;-0.205;-1.006;-0.986;-1.007;-1.424;-1.361;2.763;4.475;3.796;10.323;-1.116;-1.087;-1.414;-1.49;-1.33;-0.974;-0.783;-0.819;-0.402;-0.453;-0.481;-0.477;-0.823;-1.287;-1.025;0.442;0.278;-1.086;-1.379;-1.265;-1.089;-1.045;-0.554;-0.977;nan 0.963;0.97;0.881;0.954;0.961;0.952;0.973;0.928;0.957;0.934;0.944;0.911;0.849;0.88;0.931;0.939;0.951;0.969;0.946;0.963;0.974;0.803;0.78;0.785;0.416;0.973;0.966;0.986;0.978;0.965;0.954;0.955;0.932;0.953;0.9;0.943;0.937;0.953;0.956;0.954;0.942;0.893;0.948;0.974;0.979;0.945;0.981;0.949;0.962;0.992 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.56;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.62875;0.7799999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7799999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.64;11.45;13.66;14.14;14.21;16.85;19.48;21.71;14.26;14.84;16.55;11.95;19.91;18.69;17.71;17.37;20.29;23.19;26.1;33.2;36.93;37.72;38.16;15.55;13.43;14.28;13.83;13.34;11.86;12.03;13.08;9.98;8.69;8.39;8.16;5.74;8.38;7.85;12.46;11.42;11.08;10.96;10.47;9.8;10.07;8.01;10.41;11.1;11.2;10.28;8.35;10.38;18.95;17.75;18.1;19.39;17.73;18.2;15.98;16.71;16.63;17.34;17.26;16.15;16.87;16.04;13.84;14.67;18.03;18.14;18.29;18.69;19.98;22.76;31.64;35.68;42.42;28.2;28.02;28.08;28.57;30.37;34.24;35.16;38.16;28.35;28.28;28.72;28.18;30.56;32.72;34.32;36.53;34.26;30.24;29.28;28.14;26.03;33.76;32.84;31.13;32.18;35.92;42.24;50.45;48.65;19.78;18.73;17.5;17.57;18.94;20.86;21.14;21.07;15.81;14.18;13.18;15.39;11.83;13.19;13.49;13.18;12.45;12.43;13.74;14.08;14.59;14.81;14.78;14.41;12.24;10.96;10.99;9.46;11.7;13.36;13.99;13.87;15.7;15.94;12.41;16.41;13.39;13.31;11.07;10.94;11.89;13.05;11.36;14.23;17.48;18.46;21.86;11.23;11.59;11.94;12.45;9.89;9.24;8.57;7.07;12.55;13.89;14.32;13.24;14.57;15.94;16.9;17.02;43.36;46.78;49.4;48.25;46.38;49.25;51.15;51.54;50.72;53.66;56.56;57.72;51.62;60.7;60.29;61.77;62.69;57.82;55.07;53.26;53.27;62.38;62.16;60.72;58.18;63.39;65.32;68.02;67.55;58.18;12.66;12.06;11.13;11.68;11.08;11.57;13.24;13.97;14.29;9.93;8.74;9.72;8.27;11.48;13.11;15.09;15.6;18.03;10.11;9.97;10.96;11.31;9.96;11.06;11.36;7.54;11.83;10.17;12.05;12.88;8.86;9.34;9.32;8.04;12.98;13.09;12.94;11.77;12.03;11.04;12.19;13.18;12.83;12.35;11.38;13.75;12.83;14.01;12.5;12.52;9.77;11.34;19.48;19.52;19.7;19.8;19.76;24.17;29.39;34.57;32.12;18.86;20.41;20.12;19.56;22.26;30.42;22.82;24.57;26.11;25.44;24.45;25.03;22.64;25.69;22.72;26.04;23.36;33.31;32.43;30.33;29.54;35.31;40.87;51.19;48.05;27.85;26.43;24.2;23.08;28.35;33.31;36.28;37.09;38.03;21.54;19.94;18.5;17.63;17.67;18.16;18.23;17.43;19.85;17.64;19.14;17.56;16.99;15.55;13.61;16.96;21.04;14.74;14.93;15.4;15.59;13.55;14.45;15.06;11.95;12.69;12.61;13.65;13.73;12.24;14.4;14.69;14.73;15.17;15.96;13.96;27.61;25.72;25.14;26.29;25.51;28.01;23.35;28.53;18.34;17.61;17.04;17.81;19.16;21.8;23.78;20.89;10.77;10.91;11.17;12.08;12.4;15.09;20.24;25.26;28.04;11.09;11.16;11.44;12.64;10.68;12.07;12.37;10.44;11.77;12.27;13.91;14.0;12.94;14.91;11.84;14.15;15.47;16.35;16.3;17.1;18.87;17.59;18.78;18.07;19.76;16.05;17.7;19.23;19.43;16.55;16.35;20.1;15.45;19.87;19.57;20.48;21.6;18.91;17.21;15.43;18.33;15.33;18.17;19.88;18.91;19.27;21.0;20.59;17.28;16.55;18.08;14.42;12.07;11.65;10.41;9.42;10.64;11.74;15.41;19.06 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21.190000534057617;20.100000381469727;16.69999885559082;16.849998474121094;16.40999984741211;19.869998931884766;18.5;22.680001258850098;24.010000228881836;22.64000129699707;22.850000381469727;19.14000129699707;16.27999973297119;20.85999870300293;17.174999237060547;17.75;19.389999389648438;16.789999961853027;21.85999870300293;22.64000129699707;25.690000534057617;24.86500072479248;21.799999237060547;20.550000190734863;22.450000762939453;24.700000762939453;25.030000686645508 False 27.0 27.0 0.0 0.3109114170074463 1.93646240234375 2.2 0.234 0.211 4.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.4 1.56 6072.0 1.4825117011089126 23.93167332258464 19.95499992370605 2.2 2.2 3.0 1FRO True 0.023 False True 1FRO_GSB_F 1fro 1997-02-25 dimeric X-RAY DIFFRACTION LACTOYLGLUTATHIONE LYASE 5.8 2.2 1fro__1__1.A_1.B__1.F 1fro 1 holo 27 13 1.A;1.B A;B 1;1 183;183 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1.B_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_103_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_62_type:hydrophobic_contacts;1.B_67_type:hydrophobic_contacts;1.B_67_type:hydrophobic_contacts;1.B_69_type:hydrophobic_contacts;1.B_101_type:hydrophobic_contacts;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_122_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_122_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.N;1.M B;A 4;4 1.B_69_61;1.B_67_59;1.B_101_93;1.B_103_95;1.B_62_54;1.B_37_29;1.B_65_57;1.A_122_114 1.A_118_110;1.A_122_114;1.A_126_118;1.A_149_141;1.A_150_142;1.A_157_149;1.A_160_152;1.A_162_154;1.A_170_162;1.A_172_164;1.A_174_166;1.A_179_171;1.A_183_175;1.B_33_25;1.B_35_27;1.B_37_29;1.B_60_52;1.B_62_54;1.B_65_57;1.B_67_59;1.B_69_61;1.B_71_63;1.B_92_84;1.B_99_91;1.B_101_93;1.B_103_95;1.B_114_106 21.0 0.68 26.0 0.67 33.0 "[""CA2,CB2,SG2,C'"", ""C1',C',SG2,CB2""]" ['96', '1516'] ['51.54', '59.28'] ['21.24', '18.59'] ['1.82', '0.34'] ['4.17', '0.86'] ['-142.94', '-128.64'] "[""H5'"", ""H5'"", ""H2'"", ""H'1""]" ['2.36', '2.21', '2.14', '2.57'] ['0.65', '0.40', '0.48', '0.44'] ['2', '53', '21', '38'] ['O31'] ['1.94'] ['0.26'] ['1_555'] ['10'] Pass GSB -22715 100 1FRO__H__GSB 0.857 0.181 36.87 1.0 27.0 1.0 B 200.0 H 3.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;9;9;12;8;10;7;12;9;10;12;7;9;12;9;9;10;9;8;11;9;15;13;5;9;12;5;12;5;11;8;10;10;9;5;10;9;9;6;12;15;10;9;9;9;6;9;9;10;9;9;5;10;9;10;1 9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;9;8;8;4;9;8;9;1 9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;9;8;8;4;9;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FRO_A:GLN.32-.;1FRO_A:GLN.33-.;1FRO_A:MET.35-.;1FRO_A:LEU.36-.;1FRO_A:ARG.37-.;1FRO_A:VAL.38-.;1FRO_A:GLN.58-.;1FRO_A:CYS.60-.;1FRO_A:PHE.62-.;1FRO_A:MET.65-.;1FRO_A:LYS.66-.;1FRO_A:PHE.67-.;1FRO_A:SER.68-.;1FRO_A:LEU.69-.;1FRO_A:PHE.71-.;1FRO_A:ILE.88-.;1FRO_A:LEU.92-.;1FRO_A:GLU.99-.;1FRO_A:LEU.100-.;1FRO_A:THR.101-.;1FRO_A:HIS.102-.;1FRO_A:ASN.103-.;1FRO_A:TRP.104-.;1FRO_A:TYR.114-.;1FRO_B:GLY.117-.;1FRO_B:ASN.118-.;1FRO_B:ARG.122-.;1FRO_B:GLY.123-.;1FRO_B:PHE.124-.;1FRO_B:GLY.125-.;1FRO_B:HIS.126-.;1FRO_B:VAL.149-.;1FRO_B:LYS.150-.;1FRO_B:LYS.151-.;1FRO_B:ASP.154-.;1FRO_B:GLY.155-.;1FRO_B:LYS.156-.;1FRO_B:MET.157-.;1FRO_B:LEU.160-.;1FRO_B:ALA.161-.;1FRO_B:PHE.162-.;1FRO_B:TRP.170-.;1FRO_B:GLU.172-.;1FRO_B:ILE.173-.;1FRO_B:LEU.174-.;1FRO_B:MET.179-.;1FRO_B:ALA.180-.;1FRO_B:LEU.182-.;1FRO_B:MET.183-.;1FRO_D:LYS.151-.;1FRO_D:ASP.153-.;1FRO_D:ASP.154-.;1FRO_D:GLY.155-.;1FRO_D:LYS.156-.;1FRO_D:MET.157-.;1FRO_D:LYS.158-.;1FRO_G:ZN..-. 15.0 0.0 0.0 0.0 0.0 False False H . 3.0 27.0 27.0 0.0 False 23.63;23.89;24.01;24.65;24.68;22.98;25.76;28.23;28.52;29.98;35.13;39.84;43.54;42.86;46.87;50.38;51.44;50.93;33.78;35.75;38.99;42.06;45.98;46.34;45.6;45.58;44.18 23.630001068115234;23.889999389648438;24.010000228881836;24.649999618530273;24.68000030517578;22.979999542236328;25.760000228881836;28.23000144958496;28.520000457763672;29.979999542236328;35.12999725341797;39.84000015258789;43.540000915527344;42.86000061035156;46.869998931884766;50.380001068115234;51.44000244140625;50.93000030517578;33.78000259399414;35.75;38.9900016784668;42.060001373291016;45.980003356933594;46.34000015258789;45.599998474121094;45.58000183105469;44.18000030517578 24.65999984741211;24.200000762939453;18.23000144958496;18.195000648498535;17.6850004196167;21.36500072479248;19.059999465942383;23.35999870300293;25.030000686645508;22.680001258850098;23.35999870300293;21.105000495910645;17.43000030517578;23.889999389648438;21.190000534057617;26.890000343322754;28.23000144958496;28.190000534057617;22.25;22.450000762939453;25.690000534057617;24.700000762939453;21.494999885559082;20.550000190734863;22.450000762939453;24.700000762939453;25.030000686645508 False 27.0 27.0 0.0 0.3467988967895508 1.93646240234375 2.2 0.234 0.211 4.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.4 1.56 6072.0 1.4825117011089126 23.93167332258464 19.95499992370605 2.2 2.2 3.0 1FRO True 0.023 False True 1FRO_GSB_H 1fro 1997-02-25 dimeric X-RAY DIFFRACTION LACTOYLGLUTATHIONE LYASE 5.8 2.2 1fro__1__1.A_1.B__1.H 1fro 1 holo 27 11 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.H B 3 1fro__1__1.H 1 H GSB SMALLMOLECULE cofactor 14 48.84685185185185;28.78807407407407;10.471074074074075 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 27 11 1.A_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_103_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_62_type:hydrophobic_contacts;1.A_67_type:hydrophobic_contacts;1.A_67_type:hydrophobic_contacts;1.A_69_type:hydrophobic_contacts;1.A_101_type:hydrophobic_contacts;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.A;1.B A;B 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.N;1.M B;A 4;4 1.B_122_114;1.A_37_29;1.A_67_59;1.A_62_54;1.A_69_61;1.A_101_93;1.A_103_95;1.A_65_57 1.A_33_25;1.A_35_27;1.A_37_29;1.A_60_52;1.A_62_54;1.A_65_57;1.A_67_59;1.A_69_61;1.A_71_63;1.A_92_84;1.A_99_91;1.A_101_93;1.A_103_95;1.A_114_106;1.B_118_110;1.B_122_114;1.B_126_118;1.B_149_141;1.B_150_142;1.B_157_149;1.B_160_152;1.B_162_154;1.B_170_162;1.B_172_164;1.B_174_166;1.B_179_171;1.B_183_175 21.0 0.68 26.0 0.66 33.0 "[""CA2,CB2,SG2,C'"", ""C1',C',SG2,CB2""]" ['96', '1516'] ['51.56', '59.27'] ['21.25', '18.59'] ['1.85', '0.34'] ['4.17', '0.86'] ['-142.96', '-128.64'] "[""H5'"", ""H5'"", ""H2'"", ""H'1""]" ['2.36', '2.17', '2.14', '2.57'] ['0.65', '0.44', '0.48', '0.44'] ['3', '40', '22', '39'] Pass GSB -22717 102 1FRO__J__GSB 0.852 0.278 36.87 1.0 27.0 1.0 C 200.0 J 3.0 . True 0.046;0.068;0.112;0.069;0.078;0.075;0.089;0.087;0.099;0.106;0.114;0.078;0.204;0.108;0.091;0.085;0.078;0.088;0.094;0.074;0.101;0.205;0.374;0.288;0.587;0.069;0.068;0.08;0.077;0.07;0.072;0.098;0.093;0.089;0.112;0.092;0.131;0.067;0.081;0.097;0.161;0.101;0.098;0.078;0.096;0.087;0.108;0.088;0.071;0.023 -1.339;-1.153;-0.727;-0.968;-1.1;-0.871;-0.793;-0.992;-1.041;-0.948;-0.475;-0.822;0.36;-0.508;-1.011;-0.81;-1.1;-0.842;-1.007;-1.33;-0.827;1.285;4.333;2.617;8.346;-1.275;-1.289;-1.026;-1.269;-1.33;-1.274;-0.855;-0.543;-0.892;-0.434;-1.135;-0.1;-1.121;-1.195;-0.742;0.293;-0.827;-0.954;-1.25;-0.668;-0.826;-0.535;-0.842;-1.211;nan 0.982;0.965;0.916;0.971;0.959;0.977;0.965;0.953;0.925;0.929;0.937;0.947;0.916;0.89;0.946;0.948;0.959;0.959;0.938;0.969;0.966;0.888;0.648;0.797;0.48;0.976;0.972;0.967;0.976;0.959;0.978;0.93;0.941;0.935;0.961;0.961;0.894;0.957;0.977;0.942;0.911;0.926;0.955;0.976;0.957;0.956;0.938;0.952;0.962;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.56;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.62875;0.7799999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7799999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.64;11.45;13.66;14.14;14.21;16.85;19.48;21.71;14.26;14.84;16.55;11.95;19.91;18.69;17.71;17.37;20.29;23.19;26.1;33.2;36.93;37.72;38.16;15.55;13.43;14.28;13.83;13.34;11.86;12.03;13.08;9.98;8.69;8.39;8.16;5.74;8.38;7.85;12.46;11.42;11.08;10.96;10.47;9.8;10.07;8.01;10.41;11.1;11.2;10.28;8.35;10.38;18.95;17.75;18.1;19.39;17.73;18.2;15.98;16.71;16.63;17.34;17.26;16.15;16.87;16.04;13.84;14.67;18.03;18.14;18.29;18.69;19.98;22.76;31.64;35.68;42.42;28.2;28.02;28.08;28.57;30.37;34.24;35.16;38.16;28.35;28.28;28.72;28.18;30.56;32.72;34.32;36.53;34.26;30.24;29.28;28.14;26.03;33.76;32.84;31.13;32.18;35.92;42.24;50.45;48.65;19.78;18.73;17.5;17.57;18.94;20.86;21.14;21.07;15.81;14.18;13.18;15.39;11.83;13.19;13.49;13.18;12.45;12.43;13.74;14.08;14.59;14.81;14.78;14.41;12.24;10.96;10.99;9.46;11.7;13.36;13.99;13.87;15.7;15.94;12.41;16.41;13.39;13.31;11.07;10.94;11.89;13.05;11.36;14.23;17.48;18.46;21.86;11.23;11.59;11.94;12.45;9.89;9.24;8.57;7.07;12.55;13.89;14.32;13.24;14.57;15.94;16.9;17.02;43.36;46.78;49.4;48.25;46.38;49.25;51.15;51.54;50.72;53.66;56.56;57.72;51.62;60.7;60.29;61.77;62.69;57.82;55.07;53.26;53.27;62.38;62.16;60.72;58.18;63.39;65.32;68.02;67.55;58.18;12.66;12.06;11.13;11.68;11.08;11.57;13.24;13.97;14.29;9.93;8.74;9.72;8.27;11.48;13.11;15.09;15.6;18.03;10.11;9.97;10.96;11.31;9.96;11.06;11.36;7.54;11.83;10.17;12.05;12.88;8.86;9.34;9.32;8.04;12.98;13.09;12.94;11.77;12.03;11.04;12.19;13.18;12.83;12.35;11.38;13.75;12.83;14.01;12.5;12.52;9.77;11.34;19.48;19.52;19.7;19.8;19.76;24.17;29.39;34.57;32.12;18.86;20.41;20.12;19.56;22.26;30.42;22.82;24.57;26.11;25.44;24.45;25.03;22.64;25.69;22.72;26.04;23.36;33.31;32.43;30.33;29.54;35.31;40.87;51.19;48.05;27.85;26.43;24.2;23.08;28.35;33.31;36.28;37.09;38.03;21.54;19.94;18.5;17.63;17.67;18.16;18.23;17.43;19.85;17.64;19.14;17.56;16.99;15.55;13.61;16.96;21.04;14.74;14.93;15.4;15.59;13.55;14.45;15.06;11.95;12.69;12.61;13.65;13.73;12.24;14.4;14.69;14.73;15.17;15.96;13.96;27.61;25.72;25.14;26.29;25.51;28.01;23.35;28.53;18.34;17.61;17.04;17.81;19.16;21.8;23.78;20.89;10.77;10.91;11.17;12.08;12.4;15.09;20.24;25.26;28.04;11.09;11.16;11.44;12.64;10.68;12.07;12.37;10.44;11.77;12.27;13.91;14.0;12.94;14.91;11.84;14.15;15.47;16.35;16.3;17.1;18.87;17.59;18.78;18.07;19.76;16.05;17.7;19.23;19.43;16.55;16.35;20.1;15.45;19.87;19.57;20.48;21.6;18.91;17.21;15.43;18.33;15.33;18.17;19.88;18.91;19.27;21.0;20.59;17.28;16.55;18.08;14.42;12.07;11.65;10.41;9.42;10.64;11.74;15.41;19.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;9;12;5;12;5;11;8;10;10;9;5;10;9;9;6;12;15;10;9;9;9;6;9;9;10;10;9;9;12;8;10;7;12;9;10;12;7;9;12;9;9;10;9;8;11;9;15;13;1 4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;1 4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I P;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FRO_C:GLY.117-.;1FRO_C:ASN.118-.;1FRO_C:ARG.122-.;1FRO_C:GLY.123-.;1FRO_C:PHE.124-.;1FRO_C:GLY.125-.;1FRO_C:HIS.126-.;1FRO_C:VAL.149-.;1FRO_C:LYS.150-.;1FRO_C:LYS.151-.;1FRO_C:ASP.154-.;1FRO_C:GLY.155-.;1FRO_C:LYS.156-.;1FRO_C:MET.157-.;1FRO_C:LEU.160-.;1FRO_C:ALA.161-.;1FRO_C:PHE.162-.;1FRO_C:TRP.170-.;1FRO_C:GLU.172-.;1FRO_C:ILE.173-.;1FRO_C:LEU.174-.;1FRO_C:MET.179-.;1FRO_C:ALA.180-.;1FRO_C:LEU.182-.;1FRO_C:MET.183-.;1FRO_D:GLN.32-.;1FRO_D:GLN.33-.;1FRO_D:MET.35-.;1FRO_D:LEU.36-.;1FRO_D:ARG.37-.;1FRO_D:VAL.38-.;1FRO_D:GLN.58-.;1FRO_D:CYS.60-.;1FRO_D:PHE.62-.;1FRO_D:MET.65-.;1FRO_D:LYS.66-.;1FRO_D:PHE.67-.;1FRO_D:SER.68-.;1FRO_D:LEU.69-.;1FRO_D:PHE.71-.;1FRO_D:ILE.88-.;1FRO_D:LEU.92-.;1FRO_D:GLU.99-.;1FRO_D:LEU.100-.;1FRO_D:THR.101-.;1FRO_D:HIS.102-.;1FRO_D:ASN.103-.;1FRO_D:TRP.104-.;1FRO_D:TYR.114-.;1FRO_I:ZN..-. 11.0 0.0 0.0 0.0 0.0 False False J . 3.0 27.0 27.0 0.0 False 23.63;23.89;24.01;24.65;24.68;22.98;25.76;28.23;28.52;29.98;35.13;39.84;43.54;42.86;46.87;50.38;51.44;50.93;33.78;35.75;38.99;42.06;45.98;46.34;45.6;45.58;44.18 23.630001068115234;23.889999389648438;24.010000228881836;24.649999618530273;24.68000030517578;22.979999542236328;25.760000228881836;28.23000144958496;28.520000457763672;29.979999542236328;35.12999725341797;39.84000015258789;43.540000915527344;42.86000061035156;46.869998931884766;50.380001068115234;51.44000244140625;50.93000030517578;33.78000259399414;35.75;38.9900016784668;42.060001373291016;45.980003356933594;46.34000015258789;45.599998474121094;45.58000183105469;44.18000030517578 21.190000534057617;20.100000381469727;16.69999885559082;16.849998474121094;16.40999984741211;19.869998931884766;18.5;22.680001258850098;24.010000228881836;22.64000129699707;22.850000381469727;19.14000129699707;16.27999973297119;20.35499858856201;17.174999237060547;17.75;19.389999389648438;16.789999961853027;21.85999870300293;22.64000129699707;25.690000534057617;24.86500072479248;21.799999237060547;20.550000190734863;22.450000762939453;24.700000762939453;25.030000686645508 False 27.0 27.0 0.0 0.3350472450256347 1.93646240234375 2.2 0.234 0.211 4.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.4 1.56 6072.0 1.4825117011089126 23.93167332258464 19.95499992370605 2.2 2.2 3.0 1FRO True 0.023 False True 1FRO_GSB_J 1fro 1997-02-25 dimeric X-RAY DIFFRACTION LACTOYLGLUTATHIONE LYASE 5.8 2.2 1fro__2__1.C_1.D__1.J 1fro 2 holo 27 13 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.J C 3 1fro__2__1.J 1 J GSB SMALLMOLECULE cofactor 14 69.8782962962963;57.13988888888888;41.49311111111111 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 27 13 1.D_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_103_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_62_type:hydrophobic_contacts;1.D_67_type:hydrophobic_contacts;1.D_67_type:hydrophobic_contacts;1.D_69_type:hydrophobic_contacts;1.D_101_type:hydrophobic_contacts;1.D_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.C_122_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_122_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.P;1.O D;C 4;4 1.D_69_61;1.D_67_59;1.D_101_93;1.D_103_95;1.D_62_54;1.D_37_29;1.D_65_57;1.C_122_114 1.C_118_110;1.C_122_114;1.C_126_118;1.C_149_141;1.C_150_142;1.C_157_149;1.C_160_152;1.C_162_154;1.C_170_162;1.C_172_164;1.C_174_166;1.C_179_171;1.C_183_175;1.D_33_25;1.D_35_27;1.D_37_29;1.D_60_52;1.D_62_54;1.D_65_57;1.D_67_59;1.D_69_61;1.D_71_63;1.D_92_84;1.D_99_91;1.D_101_93;1.D_103_95;1.D_114_106 21.0 0.68 26.0 0.67 33.0 "[""CA2,CB2,SG2,C'"", ""C1',C',SG2,CB2""]" ['96', '1516'] ['51.53', '59.26'] ['21.23', '18.59'] ['1.80', '0.32'] ['4.17', '0.86'] ['-142.92', '-128.62'] "[""H5'"", ""H2'"", ""H'1""]" ['2.36', '2.14', '2.57'] ['0.65', '0.48', '0.44'] ['5', '23', '37'] Pass GSB -22719 104 1FRO__L__GSB 0.869 0.17 36.87 1.0 27.0 1.0 D 200.0 L 3.0 . True 0.104;0.067;0.117;0.124;0.093;0.122;0.1;0.082;0.07;0.103;0.075;0.085;0.085;0.086;0.104;0.194;0.133;0.115;0.068;0.092;0.083;0.102;0.131;0.106;0.067;0.071;0.095;0.085;0.104;0.082;0.089;0.102;0.154;0.083;0.114;0.09;0.069;0.108;0.102;0.149;0.161;0.154;0.207;0.159;0.12;0.074;0.084;0.077;0.096;0.081;0.109;0.123;0.147;0.195;0.38;0.092 -0.547;-1.168;-0.294;-0.325;-0.641;-0.583;-0.827;-1.087;-1.211;-0.79;-1.259;-1.03;-1.043;-0.691;-0.609;1.081;-0.587;-0.402;-1.104;-0.993;-1.006;-0.808;-0.274;-0.848;-1.453;-1.107;-0.695;-0.89;-0.513;-0.996;-0.645;-0.628;-0.124;-0.742;-0.421;-0.628;-1.122;-0.598;-1.001;-0.374;0.227;0.405;0.401;0.434;-0.477;-1.005;-0.987;-1.068;-0.98;-1.2;-0.68;-0.231;0.294;0.904;4.519;nan 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;9;7;9;8;12;10;10;9;9;12;8;10;7;12;9;10;12;7;9;12;9;9;10;9;8;11;9;15;13;5;9;12;5;12;5;11;8;10;10;9;5;10;9;9;6;12;15;10;9;9;9;6;9;9;1 10;8;6;8;7;11;9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;1 10;8;6;8;7;11;9;9;8;8;11;7;9;6;11;8;9;11;6;8;11;8;8;9;8;7;10;8;14;12;4;8;11;4;11;4;10;7;9;9;8;4;9;8;8;5;11;14;9;8;8;8;5;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FRO_B:HIS.115-.;1FRO_B:ASN.118-.;1FRO_B:SER.119-.;1FRO_B:ASP.120-.;1FRO_B:PRO.121-.;1FRO_B:ARG.122-.;1FRO_C:GLN.32-.;1FRO_C:GLN.33-.;1FRO_C:MET.35-.;1FRO_C:LEU.36-.;1FRO_C:ARG.37-.;1FRO_C:VAL.38-.;1FRO_C:GLN.58-.;1FRO_C:CYS.60-.;1FRO_C:PHE.62-.;1FRO_C:MET.65-.;1FRO_C:LYS.66-.;1FRO_C:PHE.67-.;1FRO_C:SER.68-.;1FRO_C:LEU.69-.;1FRO_C:PHE.71-.;1FRO_C:ILE.88-.;1FRO_C:LEU.92-.;1FRO_C:GLU.99-.;1FRO_C:LEU.100-.;1FRO_C:THR.101-.;1FRO_C:HIS.102-.;1FRO_C:ASN.103-.;1FRO_C:TRP.104-.;1FRO_C:TYR.114-.;1FRO_D:GLY.117-.;1FRO_D:ASN.118-.;1FRO_D:ARG.122-.;1FRO_D:GLY.123-.;1FRO_D:PHE.124-.;1FRO_D:GLY.125-.;1FRO_D:HIS.126-.;1FRO_D:VAL.149-.;1FRO_D:LYS.150-.;1FRO_D:LYS.151-.;1FRO_D:ASP.154-.;1FRO_D:GLY.155-.;1FRO_D:LYS.156-.;1FRO_D:MET.157-.;1FRO_D:LEU.160-.;1FRO_D:ALA.161-.;1FRO_D:PHE.162-.;1FRO_D:TRP.170-.;1FRO_D:GLU.172-.;1FRO_D:ILE.173-.;1FRO_D:LEU.174-.;1FRO_D:MET.179-.;1FRO_D:ALA.180-.;1FRO_D:LEU.182-.;1FRO_D:MET.183-.;1FRO_K:ZN..-. 11.0 0.0 0.0 0.0 0.0 False False L . 3.0 27.0 27.0 0.0 False 23.63;23.89;24.01;24.65;24.68;22.98;25.76;28.23;28.52;29.98;35.13;39.84;43.54;42.86;46.87;50.38;51.44;50.93;33.78;35.75;38.99;42.06;45.98;46.34;45.6;45.58;44.18 23.630001068115234;23.889999389648438;24.010000228881836;24.649999618530273;24.68000030517578;22.979999542236328;25.760000228881836;28.23000144958496;28.520000457763672;29.979999542236328;35.12999725341797;39.84000015258789;43.540000915527344;42.86000061035156;46.869998931884766;50.380001068115234;51.44000244140625;50.93000030517578;33.78000259399414;35.75;38.9900016784668;42.060001373291016;45.980003356933594;46.34000015258789;45.599998474121094;45.58000183105469;44.18000030517578 20.645000457763672;20.020000457763672;16.69999885559082;16.849998474121094;16.40999984741211;19.869998931884766;18.36500072479248;22.680001258850098;23.949999809265137;22.25;22.979999542236328;19.849998474121094;16.40999984741211;21.85999870300293;20.124999046325684;21.71000099182129;23.440000534057617;20.469999313354492;21.85999870300293;22.450000762939453;25.690000534057617;24.700000762939453;21.494999885559082;20.550000190734863;22.450000762939453;24.700000762939453;25.030000686645508 False 27.0 27.0 0.0 0.358393907546997 1.93646240234375 2.2 0.234 0.211 4.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.4 1.56 6072.0 1.4825117011089126 23.93167332258464 19.95499992370605 2.2 2.2 3.0 1FRO True 0.023 False True 1FRO_GSB_L 1fro 1997-02-25 dimeric X-RAY DIFFRACTION LACTOYLGLUTATHIONE LYASE 5.8 2.2 1fro__2__1.C_1.D__1.L 1fro 2 holo 27 13 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.L D 3 1fro__2__1.L 1 L GSB SMALLMOLECULE cofactor 14 62.760370370370374;33.39188888888889;25.569111111111106 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 27 13 1.C_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_103_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.C_62_type:hydrophobic_contacts;1.C_67_type:hydrophobic_contacts;1.C_67_type:hydrophobic_contacts;1.C_69_type:hydrophobic_contacts;1.C_101_type:hydrophobic_contacts;1.C_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_122_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_122_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.C;1.D C;D 1;1 183;183 CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2;CATH__3.10.180.10,SCOP2B__8034905,Pfam__PF00903,UniProt__Q04760-1,UniProt__Q04760,UniProt__Q04760-2 1.P;1.O D;C 4;4 1.D_122_114;1.C_37_29;1.C_67_59;1.C_62_54;1.C_69_61;1.C_101_93;1.C_103_95;1.C_65_57 1.C_33_25;1.C_35_27;1.C_37_29;1.C_60_52;1.C_62_54;1.C_65_57;1.C_67_59;1.C_69_61;1.C_71_63;1.C_92_84;1.C_99_91;1.C_101_93;1.C_103_95;1.C_114_106;1.D_118_110;1.D_122_114;1.D_126_118;1.D_149_141;1.D_150_142;1.D_157_149;1.D_160_152;1.D_162_154;1.D_170_162;1.D_172_164;1.D_174_166;1.D_179_171;1.D_183_175 21.0 0.68 26.0 0.66 33.0 "[""CA2,CB2,SG2,C'"", ""C1',C',SG2,CB2""]" ['96', '1516'] ['51.58', '59.29'] ['21.27', '18.60'] ['1.88', '0.36'] ['4.17', '0.86'] ['-143.00', '-128.66'] "['O32', ""H5'"", ""H5'"", ""H2'"", ""H'1""]" ['2.01', '2.36', '2.17', '2.14', '2.57'] ['0.76', '0.64', '0.45', '0.48', '0.45'] ['0', '7', '32', '25', '33'] Pass GSB -24859 674 6J3H__E__GSH 0.951 0.096 29.25 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.081;0.108;0.103;0.127;0.129;0.09;0.097;0.104;0.128;0.119;0.102;0.1;0.095;0.122;0.131;0.126;0.085;0.091;0.117;0.149;0.143;0.121;0.114;0.122;0.109;0.112;0.088;0.117;0.089;0.109;0.08;0.138;0.124;0.1;0.107;0.142;0.155;0.16;0.112;0.129;0.091;0.091;0.125;0.138;0.132 -0.776;-0.412;-0.256;-0.032;0.189;-0.619;-0.416;-0.793;0.157;-0.095;-0.736;-0.374;-0.406;-0.16;0.059;-0.41;-0.467;-0.532;0.017;0.413;0.292;0.049;-0.078;0.091;-0.224;-0.333;-0.529;-0.135;-0.566;-0.358;-0.72;0.203;-0.346;-0.576;-0.668;0.636;0.717;0.732;-0.121;0.18;-0.527;-0.833;0.154;0.288;0.407 0.966;0.987;0.966;0.97;0.976;0.974;0.966;0.965;0.974;0.963;0.957;0.954;0.943;0.908;0.974;0.934;0.977;0.882;0.973;0.949;0.933;0.96;0.935;0.941;0.968;0.971;0.953;0.939;0.96;0.962;0.973;0.952;0.932;0.971;0.953;0.951;0.927;0.97;0.966;0.943;0.973;0.975;0.959;0.969;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.7;21.56;24.09;20.48;21.9;25.89;22.03;26.76;29.98;24.47;25.14;33.35;21.95;20.59;21.41;23.68;26.08;27.27;24.41;24.08;22.3;23.63;22.99;20.99;22.43;23.97;20.83;23.85;21.71;21.64;18.91;21.93;20.7;23.0;20.85;21.96;23.92;22.34;21.99;21.24;21.96;20.85;21.07;20.18;19.77;17.0;20.06;18.76;17.45;20.75;20.42;20.61;20.89;17.83;26.61;20.05;28.56;18.68;20.39;24.94;16.94;22.17;23.4;22.23;18.31;20.21;23.59;24.59;22.25;23.34;22.08;25.23;29.65;22.34;25.96;23.39;24.54;25.22;25.31;22.3;24.19;22.81;26.66;23.34;22.64;21.37;22.95;25.03;25.69;27.91;22.36;27.66;26.45;26.47;24.64;22.87;24.04;23.52;23.42;22.12;25.28;21.51;25.3;24.84;27.89;24.53;25.08;22.0;23.18;25.29;28.35;27.87;27.24;26.84;24.9;28.02;31.96;26.38;25.6;26.13;27.79;29.81;28.41;28.57;29.66;31.7;29.11;25.27;26.51;23.95;26.67;30.65;33.35;29.0;32.79;35.6;36.83;41.23;46.58;41.84;28.43;31.0;30.94;29.31;31.2;29.37;33.86;38.55;34.61;33.65;30.73;33.87;36.45;44.79;47.94;46.28;35.15;49.6;49.98;51.05;48.13;45.67;48.32;50.04;40.97;51.19;54.9;57.38;54.07;46.93;48.7;32.3;36.52;51.53;48.78;42.83;39.17;45.58;48.39;45.01;45.06;42.48;36.47;34.1;36.01;37.15;30.0;36.07;27.8;31.6;29.42;28.49;32.16;32.05;28.7;27.18;32.13;35.9;38.56;31.29;39.46;31.96;31.93;37.97;26.47;29.18;26.61;24.48;25.57;27.0;22.99;23.7;28.74;22.96;23.32;25.01;20.42;18.87;27.63;23.97;25.42;22.53;24.29;23.86;22.05;25.0;23.73;26.41;24.55;22.73;21.64;17.98;28.02;28.64;28.45;29.73;31.78;32.55;28.4;29.88;26.76;27.43;26.12;35.74;39.18;42.36;24.53;26.32;27.76;26.13;29.82;26.87;22.62;24.16;27.08;23.18;29.01;31.84;28.6;36.3;24.55;24.86;21.57;26.52;25.14;26.18;25.72;31.94;36.99;41.02;31.42;26.8;25.75;29.12;25.62;25.35;23.71;21.15;23.61;23.11;22.49;23.33;22.38;27.54;24.82;32.01;29.7;32.87;24.16;25.11;26.17;25.59;28.28;30.73;31.87;29.3;33.66;31.42;35.18;38.26;36.77;34.99;22.67;24.41;22.9;23.29;24.5;27.92;28.08;29.89;26.07;31.18;28.48;24.93;20.43;22.55;20.62;20.18;20.18;21.33;26.78;29.62;24.64;25.2;21.57;22.25;19.47;22.09;18.16;22.69;20.86;23.62;26.97;26.62;23.95;26.09;27.88;25.98;23.93;26.0;19.77;22.67;26.49;27.77;26.39;25.49;27.35;25.32;24.57;25.0;25.41;27.32;24.14;28.6;24.52;23.74;22.81;24.85;27.02;25.11;28.57;21.67;24.42;24.51;27.0;22.37;22.29;16.36;25.64;19.29;24.17;23.91;28.99;19.7;24.69;21.31;23.47;26.5;20.22;21.4;21.09;23.73;18.48;17.7;16.62;18.45;18.83;19.04;17.69;17.67;16.73;13.95;18.25;14.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;15;9;8;9;8;10;8;8;10;13;8;9;9;10;7;7;6;9;9;8;13;13;7;9;8;8;7;9;7;9;12;9;10;15;12;8;13;12;8;12;13;8;15 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;14;11;7;12;11;7;11;12;7;14 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;14;11;7;12;11;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6J3H_A:TYR.16-.;6J3H_A:ILE.18-.;6J3H_A:TRP.29-.;6J3H_A:ASN.30-.;6J3H_A:PRO.31-.;6J3H_A:ASN.32-.;6J3H_A:THR.33-.;6J3H_A:LYS.35-.;6J3H_A:THR.36-.;6J3H_A:VAL.52-.;6J3H_A:GLU.53-.;6J3H_A:TYR.54-.;6J3H_A:PRO.55-.;6J3H_A:ASP.56-.;6J3H_A:ILE.57-.;6J3H_A:GLU.58-.;6J3H_A:CYS.61-.;6J3H_A:SER.69-.;6J3H_A:ALA.70-.;6J3H_A:LEU.73-.;6J3H_A:LEU.74-.;6J3H_A:PRO.79-.;6J3H_A:TYR.80-.;6J3H_A:TYR.81-.;6J3H_A:SER.82-.;6J3H_A:LEU.83-.;6J3H_A:PRO.84-.;6J3H_A:VAL.85-.;6J3H_A:SER.96-.;6J3H_A:ASP.97-.;6J3H_A:SER.98-.;6J3H_A:ILE.99-.;6J3H_A:ARG.100-.;6J3H_A:ILE.101-.;6J3H_A:GLU.128-.;6J3H_A:TRP.132-.;6J3H_A:PHE.136-.;6J3H_A:VAL.144-.;6J3H_A:TYR.158-.;6J3H_A:PHE.159-.;6J3H_A:THR.162-.;6J3H_A:ARG.163-.;6J3H_A:TYR.220-.;6J3H_A:VAL.224-.;6J3H_A:TRP.228-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 34.08;28.47;31.62;26.3;35.85;29.76;28.36;28.38;31.81;26.94;26.64;32.57;24.52;27.26;31.12;32.1;28.71;27.1;27.58;25.91 34.08000183105469;28.469999313354492;31.6200008392334;26.299999237060547;35.849998474121094;29.760000228881836;28.35999870300293;28.3799991607666;31.809999465942383;26.940000534057617;26.64000129699707;32.56999969482422;24.520000457763672;27.260000228881836;31.1200008392334;32.099998474121094;28.71000099182129;27.100000381469727;27.579999923706055;25.90999984741211 28.31999969482422;28.31999969482422;26.90499973297119;25.494999885559082;26.64000129699707;28.339999198913574;26.90499973297119;26.97000026702881;28.35999870300293;26.104999542236328;25.90999984741211;26.274999618530273;25.90999984741211;24.6850004196167;24.005000114440918;26.655000686645508;26.670000076293945;26.64000129699707;26.5;27.100000381469727 False 20.0 20.0 0.0 0.2910959720611572 1.244514226913452 2.19 0.2590 0.1998 4.71 0.59 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.39 0.68 8679.0 1.3889316250988106 31.978425247041976 29.3799991607666 2.19 2.19 ? 6J3H True 0.0592 False False 6J3H_GSH_E 6j3h 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.19 6j3h__1__1.A__1.E 6j3h 1 artifact 26 14 1.A A 1 264 Pfam__PF13409,UniProt__M2QJS8 1.A A 1 264 Pfam__PF13409,UniProt__M2QJS8 1.E A 2 6j3h__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -13.116249999999999;-7.5577;54.0269 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 14 1.A_35_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_80_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_32_type:hydrophobic_contacts;1.A_163_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_163_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_158_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A A 1 264 Pfam__PF13409,UniProt__M2QJS8 1.A A 1 264 Pfam__PF13409,UniProt__M2QJS8 1.I A 3 1.A_97_96;1.A_82_81;1.A_158_157;1.A_32_31;1.A_35_34;1.A_83_82;1.A_98_97;1.A_163_162;1.A_80_79 1.A_18_17;1.A_29_28;1.A_30_29;1.A_31_30;1.A_32_31;1.A_33_32;1.A_35_34;1.A_54_53;1.A_57_56;1.A_69_68;1.A_73_72;1.A_74_73;1.A_80_79;1.A_81_80;1.A_82_81;1.A_83_82;1.A_84_83;1.A_96_95;1.A_97_96;1.A_98_97;1.A_99_98;1.A_158_157;1.A_159_158;1.A_162_161;1.A_163_162;1.A_220_219 15.0 0.67 18.0 0.97 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['47', '117', '116'] ['62.16', '32.47', '68.75'] ['50.12', '9.87', '22.99'] ['14.55', '15.30', '24.16'] ['0.00', '0.00', '0.00'] ['-33.48', '-95.81', '141.06'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['0.43'] ['-2.17'] ['105.30'] Fail GSH -24860 675 6J3H__F__GSH 0.889 0.134 36.57 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.105;0.114;0.072;0.137;0.1;0.132;0.131;0.109;0.125;0.075;0.113;0.07;0.088;0.187;0.141;0.221;0.119;0.155;0.184;0.209;0.145;0.194;0.176;0.086;0.13;0.081;0.127;0.112;0.107;0.084;0.129;0.182;0.151;0.155;0.14;0.174;0.115;0.139;0.117;0.133;0.086;0.139;0.116;0.12;0.124 -0.473;-0.005;-0.905;0.329;-0.46;0.231;-0.423;-0.194;0.026;-1.103;-0.099;-0.844;-0.677;1.207;-0.207;2.645;-0.053;0.723;1.119;1.623;0.469;1.613;1.233;-0.617;0.03;-0.651;0.067;-0.173;-0.388;-0.651;0.018;0.511;0.469;-0.016;0.407;1.11;-0.272;0.308;-0.015;0.262;-0.619;-0.124;-0.036;-0.075;0.224 0.978;0.942;0.941;0.966;0.968;0.917;0.935;0.979;0.966;0.964;0.934;0.969;0.952;0.943;0.91;0.924;0.92;0.87;0.864;0.843;0.877;0.91;0.898;0.961;0.962;0.952;0.972;0.949;0.91;0.967;0.958;0.884;0.956;0.92;0.962;0.913;0.941;0.961;0.938;0.982;0.934;0.966;0.954;0.975;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.48;28.32;32.92;27.42;28.7;27.03;29.04;30.44;29.97;26.28;27.46;29.32;29.18;25.28;27.71;26.06;27.53;26.49;29.77;28.08;28.57;28.24;25.07;27.07;28.64;27.89;24.89;30.96;28.72;26.02;27.37;29.12;29.58;33.43;27.23;27.15;24.22;29.07;27.21;29.08;30.32;28.98;33.61;30.96;33.29;32.32;34.01;27.67;27.78;26.62;39.05;21.58;25.98;27.93;29.47;29.47;26.57;29.21;27.65;29.52;31.39;24.52;27.25;31.94;33.21;28.12;24.55;27.54;34.92;29.02;30.52;31.59;34.17;37.35;33.71;29.98;31.24;30.91;29.98;32.02;30.46;34.36;28.6;27.91;30.4;27.32;34.22;29.26;27.9;33.86;30.86;28.99;33.39;33.07;33.32;30.6;31.3;28.51;35.15;32.15;33.66;33.79;30.78;35.14;34.78;36.47;37.43;30.66;37.97;35.42;32.53;36.81;39.15;36.12;35.73;36.44;30.73;28.3;31.52;34.35;42.37;47.9;48.53;46.85;51.79;55.96;60.52;63.72;44.23;48.51;54.11;53.87;47.51;38.41;52.15;49.78;51.61;51.87;48.5;44.23;52.81;54.17;60.95;56.36;48.9;67.63;65.05;68.88;67.69;63.77;65.0;64.25;57.8;64.4;64.28;72.17;71.48;65.16;58.16;44.49;56.71;68.38;63.78;63.89;59.78;62.51;61.18;62.94;57.59;56.02;54.96;52.09;54.49;50.1;47.61;51.09;45.68;46.07;46.44;44.54;48.09;47.22;45.69;36.79;46.11;47.11;52.41;47.49;54.52;53.43;55.7;51.69;36.08;34.07;34.17;37.04;34.96;40.01;31.88;29.65;30.32;28.16;25.78;30.0;30.7;29.75;26.88;28.81;30.66;28.83;28.65;24.85;29.17;26.62;29.87;34.55;36.43;35.49;35.26;29.74;28.57;36.41;32.63;34.42;33.93;38.85;30.59;32.3;34.41;29.3;35.03;35.74;48.04;43.19;32.1;32.66;32.13;29.59;31.98;34.52;31.42;36.24;35.52;30.34;33.93;35.09;37.26;41.84;31.88;29.91;29.41;33.56;33.63;37.32;43.83;49.43;50.63;45.15;51.15;30.4;28.36;33.92;32.18;30.59;31.39;28.88;34.41;24.79;26.13;26.17;25.66;22.43;27.57;35.82;32.1;39.34;24.88;29.36;27.21;33.08;30.98;28.72;29.19;34.46;36.34;37.8;35.14;35.38;34.84;36.04;35.19;37.24;40.68;42.39;43.9;44.72;44.47;43.41;27.53;28.98;30.57;30.39;28.11;25.81;23.1;29.91;31.43;33.16;35.67;32.74;35.81;39.85;34.57;31.38;33.97;33.34;30.44;31.79;35.69;31.74;27.79;29.7;33.93;31.8;31.91;30.96;36.23;35.39;35.65;33.5;31.47;33.26;34.62;36.33;35.03;35.26;39.81;43.36;42.4;41.8;37.8;38.19;40.7;39.6;45.52;48.14;48.75;42.1;35.76;31.22;28.53;35.15;33.2;31.19;34.61;31.99;31.2;27.22;30.74;32.66;33.38;29.04;28.27;30.1;30.78;34.33;29.6;26.88;29.31;31.57;28.17;29.12;29.71;27.68;24.04;29.82;25.67;21.26;28.93;30.13;32.25;28.54;31.47;29.68;29.53;29.02;32.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;15;9;8;9;8;10;8;8;10;13;8;9;9;10;7;7;6;9;9;8;13;13;7;9;8;8;7;9;7;9;12;9;10;12;12;9;8;13;12;8;12;13;8;15 8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;11;11;8;7;12;11;7;11;12;7;14 8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;11;11;8;7;12;11;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6J3H_B:ILE.18-.;6J3H_B:TRP.29-.;6J3H_B:ASN.30-.;6J3H_B:PRO.31-.;6J3H_B:ASN.32-.;6J3H_B:THR.33-.;6J3H_B:LYS.35-.;6J3H_B:THR.36-.;6J3H_B:VAL.52-.;6J3H_B:GLU.53-.;6J3H_B:TYR.54-.;6J3H_B:PRO.55-.;6J3H_B:ASP.56-.;6J3H_B:ILE.57-.;6J3H_B:GLU.58-.;6J3H_B:CYS.61-.;6J3H_B:SER.69-.;6J3H_B:ALA.70-.;6J3H_B:LEU.73-.;6J3H_B:LEU.74-.;6J3H_B:PRO.79-.;6J3H_B:TYR.80-.;6J3H_B:TYR.81-.;6J3H_B:SER.82-.;6J3H_B:LEU.83-.;6J3H_B:PRO.84-.;6J3H_B:VAL.85-.;6J3H_B:SER.96-.;6J3H_B:ASP.97-.;6J3H_B:SER.98-.;6J3H_B:ILE.99-.;6J3H_B:ARG.100-.;6J3H_B:ILE.101-.;6J3H_B:GLU.128-.;6J3H_B:PHE.136-.;6J3H_B:PHE.140-.;6J3H_B:LEU.143-.;6J3H_B:VAL.144-.;6J3H_B:TYR.158-.;6J3H_B:PHE.159-.;6J3H_B:THR.162-.;6J3H_B:ARG.163-.;6J3H_B:TYR.220-.;6J3H_B:VAL.224-.;6J3H_B:TRP.228-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 40.72;37.82;34.77;35.05;39.04;36.18;33.41;38.18;34.91;30.91;37.81;34.88;29.66;36.13;44.96;38.03;35.47;38.6;34.21;40.67 40.720001220703125;37.81999969482422;34.77000045776367;35.04999923706055;39.040000915527344;36.18000030517578;33.40999984741211;38.18000030517578;34.90999984741211;30.90999984741211;37.80999755859375;34.880001068115234;29.65999984741211;36.12999725341797;44.96000289916992;38.029998779296875;35.470001220703125;38.599998474121094;34.209999084472656;40.66999816894531 34.77000045776367;34.40999984741211;33.7599983215332;32.21499824523926;31.8799991607666;34.03999900817871;34.119998931884766;33.7599983215332;34.96000289916992;33.20000076293945;33.26000213623047;33.31999969482422;33.30500030517578;30.959999084472656;31.190000534057617;34.06999969482422;34.614999771118164;34.614999771118164;35.14999771118164;34.935001373291016 False 20.0 20.0 0.0 0.3007431030273437 1.244514226913452 2.19 0.2590 0.1998 4.71 0.59 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.39 0.68 8679.0 1.3889316250988106 31.978425247041976 29.3799991607666 2.19 2.19 ? 6J3H True 0.0592 False False 6J3H_GSH_F 6j3h 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.19 6j3h__1__1.B__1.F 6j3h 1 artifact 26 14 1.B B 1 264 Pfam__PF13409,UniProt__M2QJS8 1.B B 1 264 Pfam__PF13409,UniProt__M2QJS8 1.F B 2 6j3h__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 15.006099999999998;3.5229500000000002;25.604300000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 14 1.B_32_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_163_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_163_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_158_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 264 Pfam__PF13409,UniProt__M2QJS8 1.B B 1 264 Pfam__PF13409,UniProt__M2QJS8 1.J B 3 1.B_97_88;1.B_158_149;1.B_32_23;1.B_35_26;1.B_83_74;1.B_98_89;1.B_163_154;1.B_80_71 1.B_18_9;1.B_29_20;1.B_30_21;1.B_31_22;1.B_32_23;1.B_35_26;1.B_54_45;1.B_57_48;1.B_58_49;1.B_69_60;1.B_73_64;1.B_74_65;1.B_80_71;1.B_81_72;1.B_82_73;1.B_83_74;1.B_84_75;1.B_96_87;1.B_97_88;1.B_98_89;1.B_99_90;1.B_158_149;1.B_159_150;1.B_162_153;1.B_163_154;1.B_220_211 15.0 0.72 18.0 0.91 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['34.52', '68.83', '43.20'] ['9.36', '23.16', '17.21'] ['17.46', '23.97', '0.10'] ['0.00', '0.00', '4.98'] ['-97.97', '141.25', '-129.53'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.69'] ['-2.16'] ['108.20'] Fail GSH -24861 676 6J3H__G__GSH 0.944 0.104 31.67 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.102;0.111;0.097;0.103;0.123;0.13;0.112;0.095;0.131;0.119;0.131;0.13;0.075;0.093;0.123;0.12;0.116;0.092;0.143;0.161;0.104;0.116;0.144;0.107;0.112;0.115;0.136;0.154;0.108;0.105;0.121;0.119;0.132;0.112;0.126;0.132;0.092;0.162;0.093;0.111;0.118;0.128;0.113 -0.332;-0.35;-0.394;-0.413;0.084;0.016;-0.139;-0.916;0.213;-0.095;-0.342;0.26;-0.757;-0.601;-0.105;-0.492;0.243;-0.515;0.5;0.655;-0.494;-0.039;0.556;-0.226;-0.173;-0.272;0.312;0.611;-0.241;-0.419;-0.019;-0.186;-0.227;-0.33;-0.41;0.242;-0.543;0.862;-0.49;-0.538;0.006;0.087;-0.027 0.947;0.969;0.964;0.955;0.935;0.963;0.964;0.972;0.964;0.97;0.959;0.945;0.977;0.968;0.98;0.934;0.932;0.939;0.906;0.921;0.91;0.901;0.907;0.949;0.962;0.959;0.956;0.971;0.926;0.946;0.961;0.951;0.882;0.962;0.932;0.953;0.951;0.957;0.955;0.965;0.95;0.951;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.0;27.5;27.81;22.93;22.25;26.7;25.53;25.56;27.31;23.68;29.66;32.56;24.28;19.04;23.13;25.67;18.12;19.15;20.96;16.88;21.13;27.08;29.42;29.36;23.5;26.45;21.03;21.61;25.17;23.13;27.33;22.57;25.17;23.54;27.26;25.42;24.37;23.81;22.74;25.35;27.25;23.62;23.94;22.44;25.6;24.92;23.42;24.91;21.53;24.29;23.09;25.48;20.86;23.93;27.48;28.99;26.72;25.1;24.21;21.92;19.69;21.32;22.44;23.13;20.05;24.35;25.1;24.15;24.5;24.96;21.82;24.89;20.63;22.42;20.17;23.51;23.82;20.48;17.74;21.62;20.78;24.22;26.1;22.6;21.8;19.48;22.98;17.93;22.19;25.78;23.46;22.7;22.45;26.08;27.01;23.53;25.9;25.12;27.07;24.83;23.49;28.08;25.09;27.48;28.46;23.71;29.22;25.09;25.86;23.77;26.38;26.33;25.49;24.29;27.5;26.48;26.78;23.78;25.56;26.24;31.01;25.56;29.65;25.54;23.78;27.94;25.38;27.11;23.85;25.21;23.02;28.32;26.6;32.19;28.64;28.0;38.51;39.15;41.67;38.09;27.31;34.13;34.77;29.06;32.07;30.31;39.26;35.98;41.28;34.6;37.6;38.22;39.54;40.15;45.24;46.4;34.39;57.03;49.81;52.46;50.22;46.04;49.28;45.12;48.94;50.98;51.68;54.23;52.67;48.8;48.2;41.72;44.04;51.08;50.85;46.19;45.08;49.2;46.02;49.05;44.3;36.07;35.77;37.9;42.62;34.93;38.7;37.61;32.97;36.47;37.22;34.39;32.5;32.89;34.64;29.4;29.99;35.34;38.03;32.39;35.66;30.54;35.11;42.24;31.02;26.92;27.02;27.91;26.5;34.35;26.21;24.88;25.81;26.14;24.36;25.56;22.44;23.97;24.49;23.83;24.18;25.4;20.7;21.9;21.38;20.97;23.22;22.47;21.63;26.62;26.94;24.69;21.9;25.53;26.59;25.32;25.51;28.74;26.35;26.98;27.28;28.15;33.09;33.53;36.26;41.33;24.62;27.28;24.2;26.45;26.66;23.12;24.36;29.52;29.23;24.81;30.1;28.84;31.72;25.22;26.53;25.3;26.84;30.97;24.97;29.35;30.05;30.47;40.36;41.15;31.3;25.66;24.19;29.72;26.82;25.02;24.16;23.84;21.61;24.45;24.0;25.78;26.51;22.29;26.43;29.33;33.41;28.58;26.75;26.97;31.03;33.31;28.68;29.77;33.59;32.94;30.84;37.37;31.32;32.13;30.37;33.32;33.62;29.85;30.84;31.08;31.77;31.87;25.82;31.71;28.51;30.79;31.22;33.72;32.42;33.82;32.26;32.09;32.56;32.64;31.84;31.14;31.92;33.14;33.07;37.28;36.35;32.74;32.52;36.94;36.88;41.33;43.63;30.85;39.66;29.93;33.03;38.07;36.07;29.29;22.95;25.27;23.53;24.12;20.85;24.26;23.11;21.01;26.93;27.1;28.98;26.26;24.37;22.94;26.27;26.02;22.66;21.44;21.22;24.4;21.9;25.3;26.08;25.44;23.51;26.0;24.76;21.92;26.6;23.4;27.51;26.98;28.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;15;9;8;9;8;10;8;8;10;13;8;9;9;10;7;7;6;9;9;8;13;13;7;9;8;8;7;9;7;9;12;9;10;12;13;12;8;12;13;8;15 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;11;12;11;7;11;12;7;14 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;11;12;11;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6J3H_C:TYR.16-.;6J3H_C:ILE.18-.;6J3H_C:TRP.29-.;6J3H_C:ASN.30-.;6J3H_C:PRO.31-.;6J3H_C:ASN.32-.;6J3H_C:THR.33-.;6J3H_C:LYS.35-.;6J3H_C:THR.36-.;6J3H_C:VAL.52-.;6J3H_C:GLU.53-.;6J3H_C:TYR.54-.;6J3H_C:PRO.55-.;6J3H_C:ASP.56-.;6J3H_C:ILE.57-.;6J3H_C:GLU.58-.;6J3H_C:CYS.61-.;6J3H_C:SER.69-.;6J3H_C:ALA.70-.;6J3H_C:LEU.73-.;6J3H_C:LEU.74-.;6J3H_C:PRO.79-.;6J3H_C:TYR.80-.;6J3H_C:TYR.81-.;6J3H_C:SER.82-.;6J3H_C:LEU.83-.;6J3H_C:PRO.84-.;6J3H_C:VAL.85-.;6J3H_C:SER.96-.;6J3H_C:ASP.97-.;6J3H_C:SER.98-.;6J3H_C:ILE.99-.;6J3H_C:ARG.100-.;6J3H_C:ILE.101-.;6J3H_C:GLU.128-.;6J3H_C:PHE.136-.;6J3H_C:TYR.158-.;6J3H_C:PHE.159-.;6J3H_C:THR.162-.;6J3H_C:ARG.163-.;6J3H_C:TYR.220-.;6J3H_C:VAL.224-.;6J3H_C:TRP.228-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 31.75;33.02;29.81;33.43;29.58;29.9;33.66;33.3;28.28;29.68;29.02;31.84;27.89;29.67;40.7;33.21;30.66;31.25;32.76;33.94 31.75;33.02000045776367;29.809999465942383;33.43000030517578;29.579999923706055;29.899999618530273;33.65999984741211;33.29999923706055;28.280000686645508;29.68000030517578;29.020000457763672;31.84000015258789;27.889999389648438;29.670000076293945;40.70000076293945;33.209999084472656;30.65999984741211;31.25;32.76000213623047;33.94000244140625 28.21500015258789;27.899999618530273;26.920000076293945;26.349998474121094;26.399998664855957;28.02999973297119;28.420000076293945;28.72499942779541;29.675000190734863;27.020000457763672;27.479999542236328;28.420000076293945;27.045000076293945;25.809999465942383;26.979999542236328;29.220001220703125;29.324999809265137;29.989999771118164;31.854999542236328;30.369998931884766 False 20.0 20.0 0.0 0.2802371978759765 1.244514226913452 2.19 0.2590 0.1998 4.71 0.59 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.39 0.68 8679.0 1.3889316250988106 31.978425247041976 29.3799991607666 2.19 2.19 ? 6J3H True 0.0592 False False 6J3H_GSH_G 6j3h 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.19 6j3h__2__1.C__1.G 6j3h 2 artifact 26 13 1.C C 1 264 Pfam__PF13409,UniProt__M2QJS8 1.C C 1 264 Pfam__PF13409,UniProt__M2QJS8 1.G C 2 6j3h__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -64.82564999999998;-0.29769999999999996;30.8896 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 13 1.C_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.C_80_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_163_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_163_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_82_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_81_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_158_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 264 Pfam__PF13409,UniProt__M2QJS8 1.C C 1 264 Pfam__PF13409,UniProt__M2QJS8 1.K C 3 1.C_97_90;1.C_82_75;1.C_158_151;1.C_32_25;1.C_35_28;1.C_83_76;1.C_98_91;1.C_163_156;1.C_80_73;1.C_81_74 1.C_18_11;1.C_29_22;1.C_30_23;1.C_31_24;1.C_32_25;1.C_33_26;1.C_35_28;1.C_54_47;1.C_57_50;1.C_69_62;1.C_73_66;1.C_74_67;1.C_80_73;1.C_81_74;1.C_82_75;1.C_83_76;1.C_84_77;1.C_96_89;1.C_97_90;1.C_98_91;1.C_99_92;1.C_158_151;1.C_159_152;1.C_162_155;1.C_163_156;1.C_220_213 15.0 0.8 18.0 0.93 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['28.20', '71.13'] ['11.00', '27.61'] ['10.79', '18.85'] ['0.00', '0.00'] ['-91.30', '146.37'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.30'] ['-2.50'] ['111.39'] Fail GSH -24862 677 6J3H__H__GSH 0.962 0.099 29.33 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.132;0.127;0.125;0.102;0.079;0.091;0.13;0.113;0.095;0.094;0.087;0.129;0.114;0.119;0.112;0.11;0.107;0.081;0.066;0.15;0.13;0.188;0.097;0.103;0.099;0.086;0.085;0.127;0.099;0.1;0.109;0.192;0.114;0.1;0.131;0.149;0.142;0.121;0.186;0.133;0.123;0.101;0.089;0.135;0.122;0.138 0.302;-0.023;0.247;-0.429;-0.687;-0.603;0.194;-0.67;-0.453;-0.599;-0.94;0.239;-0.074;-0.205;-0.33;-0.628;0.037;-0.703;-0.931;0.433;0.03;1.222;-0.438;-0.311;-0.395;-0.857;-0.581;0.067;-0.395;-0.495;-0.224;1.309;-0.493;-0.576;-0.342;0.796;0.448;0.014;1.256;0.323;0.056;-0.342;-0.863;0.366;-0.034;0.545 0.959;0.976;0.949;0.968;0.985;0.943;0.977;0.953;0.975;0.967;0.952;0.942;0.941;0.959;0.955;0.9;0.932;0.955;0.968;0.931;0.955;0.938;0.949;0.922;0.967;0.955;0.945;0.958;0.961;0.942;0.9;0.951;0.878;0.964;0.919;0.924;0.947;0.957;0.954;0.952;0.955;0.98;0.952;0.953;0.95;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.32;25.39;29.04;24.22;21.37;29.26;23.94;26.35;34.17;35.19;34.7;33.64;23.15;24.12;24.95;26.65;23.8;25.44;22.06;25.02;28.58;26.56;25.91;22.65;24.0;25.1;25.61;22.95;28.15;22.6;22.59;24.94;23.94;22.26;23.51;21.2;23.48;21.21;23.98;24.41;23.76;23.76;22.57;22.64;21.36;22.65;19.98;21.01;21.19;20.43;22.51;23.65;23.49;21.41;27.31;25.1;20.64;20.59;25.42;26.49;23.3;22.13;25.44;19.67;21.45;22.19;23.87;23.52;24.39;21.75;24.82;27.03;26.76;25.48;21.01;24.58;26.55;23.99;17.69;20.12;25.96;25.88;32.0;25.75;27.91;23.23;30.56;27.59;26.22;29.25;25.74;26.93;27.89;31.54;32.32;33.43;26.69;23.78;26.34;24.69;24.6;24.13;22.97;23.47;27.51;27.1;25.44;25.74;25.28;30.01;29.95;26.53;29.87;29.6;25.46;27.52;31.96;32.49;26.88;25.98;28.69;27.13;27.28;27.51;27.32;31.26;33.91;32.49;28.29;27.13;27.44;26.51;35.82;37.78;42.62;36.3;36.49;43.58;41.39;42.25;31.68;32.43;38.0;35.3;34.76;33.67;37.34;38.74;41.45;42.83;39.15;36.25;39.09;41.22;45.08;41.2;40.0;45.71;47.13;49.14;48.47;43.9;45.12;42.52;50.14;46.24;49.84;55.42;56.93;42.7;43.03;33.1;38.84;50.21;48.44;42.36;38.97;44.46;47.53;49.15;39.22;35.98;36.6;35.57;39.19;34.37;35.2;35.32;34.3;30.66;32.34;31.38;32.48;31.97;31.33;28.41;32.14;36.41;37.05;33.76;37.66;32.06;40.09;39.27;28.14;27.65;28.76;25.95;28.38;25.86;26.56;20.83;30.58;25.3;22.6;27.38;21.44;23.92;28.68;25.93;26.59;24.39;28.02;21.7;21.19;26.28;24.46;26.33;25.58;26.06;26.62;23.7;25.22;25.67;23.97;23.91;30.27;34.67;28.99;28.94;26.89;26.98;26.18;34.6;32.63;42.0;26.92;23.14;24.13;23.78;29.01;25.73;24.28;28.57;25.74;25.6;27.13;30.76;32.94;31.08;26.4;28.78;23.84;26.31;24.71;25.78;26.93;38.09;38.76;46.01;29.51;24.27;27.2;28.29;26.3;23.63;24.61;22.23;19.96;25.19;27.53;22.85;22.57;27.16;26.81;35.24;27.26;34.82;22.64;23.66;26.78;24.96;23.36;26.48;31.97;26.34;36.45;28.52;31.87;39.43;36.13;40.41;24.02;25.47;20.01;20.46;21.16;27.53;25.79;27.44;29.22;32.85;28.95;21.09;18.55;20.03;25.96;22.83;29.0;25.26;29.36;29.02;29.02;26.16;19.76;19.63;23.09;26.87;22.9;24.09;24.65;29.01;27.47;27.56;29.24;25.02;26.87;26.39;27.38;26.52;26.87;25.42;28.21;27.82;25.29;26.49;26.7;24.83;19.27;23.75;26.56;26.85;27.07;24.96;25.53;25.6;23.38;29.06;24.96;20.4;25.76;21.0;28.57;24.25;27.82;25.37;28.43;24.77;29.08;31.4;24.2;25.99;23.94;24.19;20.7;23.24;20.7;19.71;20.46;24.07;21.21;22.87;23.42;27.58;23.48;23.32;22.29;22.64;24.02;27.62;20.5;20.9;20.85;20.81;20.36;17.34;14.82;18.21;13.28;19.15;16.19;13.67;17.33;13.49;16.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;15;9;8;9;8;10;8;8;10;13;8;9;9;10;7;7;6;9;9;8;13;13;7;9;8;8;7;9;7;9;12;9;10;15;12;12;8;13;12;8;12;13;8;15 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;14;11;11;7;12;11;7;11;12;7;14 12;8;14;8;7;8;7;9;7;7;9;12;7;8;8;9;6;6;5;8;8;7;12;12;6;8;7;7;6;8;6;8;11;8;9;14;11;11;7;12;11;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6J3H_D:TYR.16-.;6J3H_D:ILE.18-.;6J3H_D:TRP.29-.;6J3H_D:ASN.30-.;6J3H_D:PRO.31-.;6J3H_D:ASN.32-.;6J3H_D:THR.33-.;6J3H_D:LYS.35-.;6J3H_D:THR.36-.;6J3H_D:VAL.52-.;6J3H_D:GLU.53-.;6J3H_D:TYR.54-.;6J3H_D:PRO.55-.;6J3H_D:ASP.56-.;6J3H_D:ILE.57-.;6J3H_D:GLU.58-.;6J3H_D:CYS.61-.;6J3H_D:SER.69-.;6J3H_D:ALA.70-.;6J3H_D:LEU.73-.;6J3H_D:LEU.74-.;6J3H_D:PRO.79-.;6J3H_D:TYR.80-.;6J3H_D:TYR.81-.;6J3H_D:SER.82-.;6J3H_D:LEU.83-.;6J3H_D:PRO.84-.;6J3H_D:VAL.85-.;6J3H_D:SER.96-.;6J3H_D:ASP.97-.;6J3H_D:SER.98-.;6J3H_D:ILE.99-.;6J3H_D:ARG.100-.;6J3H_D:ILE.101-.;6J3H_D:GLU.128-.;6J3H_D:TRP.132-.;6J3H_D:PHE.136-.;6J3H_D:PHE.140-.;6J3H_D:VAL.144-.;6J3H_D:TYR.158-.;6J3H_D:PHE.159-.;6J3H_D:THR.162-.;6J3H_D:ARG.163-.;6J3H_D:TYR.220-.;6J3H_D:VAL.224-.;6J3H_D:TRP.228-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 31.71;30.89;30.14;28.3;31.33;31.75;27.23;29.58;30.51;22.23;24.05;29.9;30.37;23.89;29.47;31.07;31.02;30.13;32.2;30.92 31.71000099182129;30.889999389648438;30.14000129699707;28.299999237060547;31.329999923706055;31.75;27.23000144958496;29.579999923706055;30.510000228881836;22.23000144958496;24.049999237060547;29.899999618530273;30.369998931884766;23.889999389648438;29.469999313354492;31.06999969482422;31.020000457763672;30.130001068115234;32.20000076293945;30.920000076293945 28.47499942779541;27.799999237060547;26.949999809265137;26.489999771118164;25.9399995803833;28.020000457763672;28.020000457763672;27.649999618530273;28.94999885559082;27.130001068115234;26.849998474121094;27.270000457763672;27.11500072479248;25.420000076293945;24.770000457763672;27.625;27.55500030517578;27.734999656677246;28.250000953674316;27.440000534057617 False 20.0 20.0 0.0 0.3329052925109863 1.244514226913452 2.19 0.2590 0.1998 4.71 0.59 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.39 0.68 8679.0 1.3889316250988106 31.978425247041976 29.3799991607666 2.19 2.19 ? 6J3H True 0.0592 False False 6J3H_GSH_H 6j3h 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.19 6j3h__2__1.D__1.H 6j3h 2 artifact 26 13 1.D D 1 264 Pfam__PF13409,UniProt__M2QJS8 1.D D 1 264 Pfam__PF13409,UniProt__M2QJS8 1.H D 2 6j3h__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -34.7993;-9.852149999999998;5.068250000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 26 13 1.D_32_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.D_32_type:hydrophobic_contacts;1.D_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.D_80_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_80_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_163_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_163_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 264 Pfam__PF13409,UniProt__M2QJS8 1.D D 1 264 Pfam__PF13409,UniProt__M2QJS8 1.L D 3 1.D_97_87;1.D_32_22;1.D_35_25;1.D_83_73;1.D_98_88;1.D_163_153;1.D_80_70 1.D_18_8;1.D_29_19;1.D_30_20;1.D_31_21;1.D_32_22;1.D_33_23;1.D_35_25;1.D_54_44;1.D_57_47;1.D_69_59;1.D_73_63;1.D_74_64;1.D_80_70;1.D_81_71;1.D_82_72;1.D_83_73;1.D_84_74;1.D_96_86;1.D_97_87;1.D_98_88;1.D_99_89;1.D_158_148;1.D_159_149;1.D_162_152;1.D_163_153;1.D_220_210 15.0 0.74 18.0 1.15 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['38.32', '66.50', '51.31'] ['8.47', '18.68', '23.22'] ['21.46', '29.18', '0.35'] ['0.00', '0.00', '4.39'] ['-101.97', '136.03', '-143.31'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['0.68', '0.09'] ['-2.15', '-2.68'] ['108.22', '111.18'] Fail GSH -26690 103 2WUL__E__GSH 0.961 0.16 28.95 1.0 20.0 1.0 A 300.0 E 2.0 . True 0.141;0.122;0.192;0.125;0.103;0.14;0.142;0.134;0.142;0.154;0.151;0.148;0.128;0.15;0.138;0.099;0.112;0.143;0.145;0.147;0.127;0.151;0.123;0.142;0.143;0.103;0.144;0.165;0.144;0.173;0.127;0.155;0.126;0.122;0.153;0.15;0.142;0.136;0.133;0.117;0.115;0.132;0.086;0.166 -0.439;-0.948;0.218;-0.145;-0.622;-0.305;-0.132;-0.434;-0.3;-0.227;-0.43;-0.381;-0.634;-0.601;-0.195;-0.766;-0.649;-0.383;-0.047;-0.395;-0.551;-0.121;-0.328;-0.049;0.212;-0.841;-0.366;-0.047;-0.39;-0.316;-0.328;-0.286;-0.125;-0.343;-0.087;-0.137;-0.12;-0.187;-0.308;-0.644;nan;nan;nan;nan 0.974;0.955;0.946;0.988;0.979;0.98;0.964;0.961;0.959;0.942;0.923;0.921;0.96;0.969;0.964;0.965;0.967;0.982;0.956;0.966;0.97;0.957;0.968;0.973;0.925;0.941;0.974;0.948;0.966;0.956;0.977;0.967;0.967;0.977;0.976;0.968;0.976;0.974;0.957;0.973;0.99;0.969;0.973;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.18;13.02;13.97;13.64;14.49;12.37;14.59;14.33;12.23;9.76;9.24;10.97;7.07;8.98;6.18;9.35;5.98;14.46;12.04;12.06;12.68;9.5;13.75;9.66;13.96;13.93;13.68;11.46;10.21;13.2;11.27;10.3;7.24;8.4;11.1;12.59;9.09;8.62;7.62;8.92;9.6;9.96;9.24;9.6;9.55;9.98;9.57;9.23;10.56;12.03;14.59;7.31;11.12;14.77;13.49;15.69;18.93;11.66;10.41;10.56;9.85;9.42;11.73;11.46;11.09;8.13;7.8;12.86;12.58;13.31;13.73;6.55;10.43;6.04;5.9;12.97;12.71;15.24;14.95;12.67;9.14;13.14;9.24;13.29;9.39;9.01;15.52;17.28;16.54;17.57;17.87;23.27;18.45;23.38;23.48;9.95;9.88;11.89;13.74;9.54;6.98;7.07;9.44;11.54;10.74;10.52;11.46;9.41;12.95;9.34;13.11;9.3;11.71;13.86;11.91;9.0;13.36;14.04;13.46;13.72;13.67;13.9;14.34;13.38;13.73;14.44;12.32;12.76;13.3;18.83;11.69;13.14;12.21;10.89;8.55;9.41;8.97;8.01;7.34;6.95;7.57;7.7;8.91;11.18;9.48;7.08;7.21;9.12;6.94;8.24;10.12;10.18;5.95;5.37;5.47;9.76;11.09;13.6;17.2;11.17;13.33;11.12;13.78;13.57;12.29;10.78;11.65;10.59;9.87;10.99;10.95;9.49;10.25;9.4;12.63;9.39;7.61;9.41;9.39;7.76;7.7;9.56;10.77;11.27;15.03;17.01;10.76;11.95;12.81;12.04;9.25;11.57;12.86;13.36;9.18;12.36;12.42;10.62;9.43;8.35;11.15;10.8;10.95;11.11;7.03;7.85;11.44;12.08;8.33;5.45;4.54;8.23;12.01;13.07;11.6;12.57;14.01;14.84;13.59;14.03;8.19;9.08;11.83;15.48;3.27;10.87;3.17;3.07;13.38;11.83;12.03;10.49;11.13;16.64;10.98;16.81;10.85;16.95;16.83;17.17;18.19;16.88;19.83;16.66;18.13;17.4;16.1;15.9;19.63;25.67;20.08;25.86;26.01;14.83;12.31;12.01;14.77;12.72;16.77;10.81;10.61;13.78;15.0;13.89;13.6;13.19;13.98;11.33;11.35;11.15;11.39;10.75;11.31;11.22;12.34;14.72;13.05;14.32;11.82;14.16;11.75;11.44;14.28;14.72;11.76;14.59;13.78;13.02;13.84;11.4;11.35;11.63;11.51;11.35;11.32;11.03;11.42;11.58;11.04;11.86;13.31;15.49;17.52;12.54;9.65;12.47;14.88;15.06;14.91;16.66;16.47;11.25;9.94;8.2;8.32;10.85;13.22;11.58;15.47;12.15;12.31;28.62;29.47;26.97;27.2;27.25;25.85;27.38;25.24;25.46;27.19;26.32;27.41;26.67;26.54;28.3;26.67;28.02;26.51;29.76;28.11;26.89;28.42;27.34;27.21;43.88;26.56;26.18;26.59;25.9;25.61;25.94;26.98;26.21;27.6;27.49;26.42;28.12;26.66;28.05;26.66;26.82;28.6;27.49;29.71;29.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;10;7;5;12;7;8;8;9;12;10;9;10;15;8;8;9;8;10;8;12;5;5;7;9;9;9;9;10;8;10;7;5;12;12;15;8;8;9;4;20;1;20 8;9;9;6;4;11;6;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;9;7;9;6;4;11;11;14;7;7;8;4;20;1;20 8;9;9;6;4;11;6;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;9;7;9;6;4;11;11;14;7;7;8;4;20;1;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WUL_A:LEU.26-.;2WUL_A:LYS.27-.;2WUL_A:GLN.34-.;2WUL_A:CYS.35-.;2WUL_A:GLY.36-.;2WUL_A:PHE.37-.;2WUL_A:SER.38-.;2WUL_A:VAL.41-.;2WUL_A:VAL.58-.;2WUL_A:LEU.59-.;2WUL_A:ARG.65-.;2WUL_A:GLN.66-.;2WUL_A:ILE.68-.;2WUL_A:LYS.69-.;2WUL_A:TRP.74-.;2WUL_A:PRO.75-.;2WUL_A:THR.76-.;2WUL_A:ILE.77-.;2WUL_A:PRO.78-.;2WUL_A:GLN.79-.;2WUL_A:VAL.80-.;2WUL_A:PHE.86-.;2WUL_A:GLY.88-.;2WUL_A:GLY.89-.;2WUL_A:CYS.90-.;2WUL_A:ASP.91-.;2WUL_A:ILE.92-.;2WUL_A:LEU.93-.;2WUL_A:LEU.94-.;2WUL_B:LYS.27-.;2WUL_B:PRO.33-.;2WUL_B:GLN.34-.;2WUL_B:CYS.35-.;2WUL_B:GLY.36-.;2WUL_B:PHE.37-.;2WUL_D:PHE.37-.;2WUL_D:TRP.74-.;2WUL_D:PRO.75-.;2WUL_D:THR.76-.;2WUL_D:ASP.91-.;2WUL_F:FES..-.;2WUL_G:GSH..-.;2WUL_H:CL..-.;2WUL_L:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 29.09;27.79;29.6;27.56;27.97;29.58;27.11;30.21;26.64;27.13;30.95;27.04;31.18;27.03;30.85;31.6;28.1;31.84;28.95;28.84 29.09000015258789;27.790000915527344;29.600000381469727;27.559999465942383;27.969999313354492;29.579999923706055;27.110000610351562;30.21000099182129;26.64000129699707;27.130001068115234;30.94999885559082;27.040000915527344;31.18000030517578;27.030000686645508;30.849998474121094;31.600000381469727;28.100000381469727;31.84000015258789;28.94999885559082;28.84000015258789 11.420000076293945;11.180000305175781;11.09000015258789;11.140000343322754;11.019999980926514;11.125000476837158;10.920000076293945;11.130000591278076;11.529999732971191;10.850000381469727;11.220000267028809;12.010000228881836;11.140000343322754;11.289999961853027;10.969999313354492;12.3100004196167;12.49500036239624;12.855000019073486;12.835000038146973;12.670000076293945 False 20.0 20.0 0.0 0.2216293811798095 1.4516925811767578 2.4 0.2508 0.1997 3.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 0.46 3529.0 1.115383952697887 15.425163007316254 14.289999961853027 2.4 2.4 2.00 2WUL True 0.0511 False False 2WUL_GSH_E 2wul 2009-10-06 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.4 2wul__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.J_1.K_1.L 2wul 1 artifact 103 68 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.E;1.F;1.G;1.J;1.K;1.L A;A;B;C;C;D 2;3;2;2;3;2 2wul__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 27.387999999999998;-2.7108499999999998;16.3728 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 19 14 1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_37_type:hydrophobic_contacts;1.A_37_type:hydrophobic_contacts;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_76_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.D A;B;D 1;1;1 118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.P;1.L;1.S;1.F A;D;D;A 6;2;6;3 1.A_91_82;1.A_76_67;1.A_90_81;1.A_69_60;1.A_89_80;1.A_92_83;1.A_77_68;1.A_37_28;1.A_27_18;1.A_65_56 1.A_27_18;1.A_35_26;1.A_37_28;1.A_65_56;1.A_69_60;1.A_74_65;1.A_75_66;1.A_76_67;1.A_77_68;1.A_78_69;1.A_88_79;1.A_89_80;1.A_90_81;1.A_91_82;1.A_92_83;1.B_34_25;1.B_35_26;1.B_36_27;1.D_91_82 14.0 2.84 18.0 1.15 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['48.33'] ['18.42'] ['10.69'] ['0.00'] ['100.40'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.39', '8.01'] ['1.40', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.01', '0.03', '0.05'] ['2.44', '-2.75', '2.26'] ['121.69', '117.84', '120.60'] ['C3'] ['2.25'] ['0.49'] ['8'] Fail GSH -26692 105 2WUL__G__GSH 0.969 0.132 27.13 1.0 20.0 1.0 B 300.0 G 2.0 . True 0.122;0.122;0.192;0.125;0.103;0.14;0.127;0.128;0.173;0.155;0.126;0.122;0.153;0.125;0.14;0.142;0.135;0.16;0.166;0.15;0.112;0.114;0.143;0.122;0.127;0.14;0.127;0.146;0.137;0.138;0.117;0.153;0.133;0.123;0.143;0.134;0.174;0.158;0.13;0.12;0.114;0.106;0.16;0.115;0.124 -0.948;-0.406;0.218;-0.145;-0.622;-0.305;-0.523;-0.651;-0.316;-0.286;-0.125;-0.343;-0.087;-0.396;-0.141;-0.3;-0.417;-0.129;-0.231;-0.354;-0.901;-1.047;-0.101;-0.406;-0.406;-0.433;-0.328;-0.408;-0.384;-0.338;-0.416;0.113;0.014;-0.559;-0.383;-0.553;0.1;-0.003;-0.345;-0.437;-0.617;-0.799;nan;nan;nan 0.955;0.94;0.946;0.988;0.979;0.98;0.973;0.963;0.956;0.967;0.967;0.977;0.976;0.953;0.98;0.968;0.961;0.956;0.96;0.956;0.969;0.965;0.977;0.953;0.974;0.98;0.963;0.97;0.985;0.979;0.981;0.985;0.98;0.971;0.983;0.983;0.981;0.972;0.967;0.974;0.983;0.983;0.961;0.99;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.23;9.76;9.24;10.97;7.07;8.98;6.18;9.35;5.98;15.62;16.16;14.58;12.96;15.36;19.04;15.01;14.46;12.04;12.06;12.68;9.5;13.75;9.66;13.96;13.93;13.68;11.46;10.21;13.2;11.27;10.3;7.24;8.4;11.1;12.59;9.09;8.62;7.62;8.92;9.6;9.96;9.24;9.6;9.55;9.98;9.57;12.15;14.04;14.7;14.81;10.19;9.34;10.13;10.2;9.42;9.31;10.35;12.5;15.3;14.07;18.84;16.24;21.1;15.97;16.09;13.38;11.83;12.03;10.49;11.13;16.64;10.98;16.81;10.85;18.13;17.4;16.1;15.9;19.63;25.67;20.08;25.86;26.01;14.83;12.31;12.01;14.77;12.72;16.77;10.81;10.61;13.78;15.0;13.89;13.6;13.19;13.98;11.33;11.35;11.15;11.39;10.75;11.31;11.22;15.88;14.12;17.58;16.24;13.95;9.84;12.9;11.34;12.55;15.0;9.44;10.29;11.62;13.22;13.06;10.64;10.1;9.7;9.68;11.66;11.3;13.74;12.46;8.02;8.73;9.14;12.76;16.87;17.78;12.06;16.26;11.96;12.09;17.67;17.0;15.03;14.21;17.86;15.84;18.15;15.99;18.13;16.36;16.43;13.75;15.47;14.07;13.93;15.62;17.85;16.36;18.24;17.9;17.08;17.73;18.11;19.57;17.24;16.21;15.99;17.17;16.84;13.9;14.37;12.63;12.75;14.22;12.59;14.56;12.62;14.52;15.17;14.73;13.18;13.19;12.75;12.94;13.05;12.63;12.65;12.34;13.22;13.38;12.6;14.99;13.4;12.05;14.54;13.42;9.22;13.01;12.58;13.0;15.1;18.91;16.06;10.87;10.28;15.19;13.16;13.45;14.03;12.72;8.47;7.72;12.02;14.04;12.65;12.83;14.13;9.9;10.22;10.48;11.02;10.67;11.92;12.31;11.92;17.8;12.81;18.59;18.18;13.73;14.07;15.7;16.0;13.91;12.45;13.14;15.09;14.27;15.29;17.72;13.13;14.45;13.27;13.52;14.25;14.15;13.8;19.58;17.88;17.7;13.21;15.62;13.77;14.67;15.54;13.29;13.82;11.94;11.32;16.11;17.4;11.81;12.01;14.77;16.27;10.73;16.75;10.61;11.39;13.2;11.79;11.61;12.7;11.94;5.93;5.73;12.55;12.25;11.59;13.69;17.64;11.56;13.45;11.49;11.76;12.81;14.01;14.29;17.38;11.91;17.73;12.07;11.7;11.37;11.42;12.58;14.44;11.39;8.87;11.0;11.24;8.38;8.55;10.88;11.13;13.41;13.52;15.04;11.63;12.2;11.9;11.74;11.9;11.82;12.35;11.91;11.86;12.21;12.05;11.93;15.03;17.11;9.96;9.46;10.23;12.75;12.02;12.82;14.38;12.31;11.43;10.35;12.64;13.98;12.57;13.15;16.83;19.76;17.03;17.0;29.09;27.79;29.6;27.56;27.97;29.58;27.11;30.21;26.64;27.13;30.95;27.04;31.18;27.03;30.85;31.6;28.1;31.84;28.95;28.84;28.62;29.47;26.97;27.2;24.54;22.91;24.64;22.87;23.32;24.46;21.75;24.56;20.96;21.55;25.69;22.22;25.24;21.74;26.72;25.7;23.23;25.97;24.06;24.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;10;7;5;12;12;9;10;10;7;5;12;7;6;8;8;9;12;10;9;10;15;8;8;9;8;10;8;12;5;5;7;9;9;9;9;12;15;8;8;9;20;4;20 9;7;9;6;4;11;11;8;9;9;6;4;11;6;5;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;11;14;7;7;8;20;4;20 9;7;9;6;4;11;11;8;9;9;6;4;11;6;5;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;11;14;7;7;8;20;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WUL_A:LYS.27-.;2WUL_A:PRO.33-.;2WUL_A:GLN.34-.;2WUL_A:CYS.35-.;2WUL_A:GLY.36-.;2WUL_A:PHE.37-.;2WUL_B:PHE.25-.;2WUL_B:LEU.26-.;2WUL_B:LYS.27-.;2WUL_B:GLN.34-.;2WUL_B:CYS.35-.;2WUL_B:GLY.36-.;2WUL_B:PHE.37-.;2WUL_B:SER.38-.;2WUL_B:ALA.40-.;2WUL_B:VAL.41-.;2WUL_B:VAL.58-.;2WUL_B:LEU.59-.;2WUL_B:ARG.65-.;2WUL_B:GLN.66-.;2WUL_B:ILE.68-.;2WUL_B:LYS.69-.;2WUL_B:TRP.74-.;2WUL_B:PRO.75-.;2WUL_B:THR.76-.;2WUL_B:ILE.77-.;2WUL_B:PRO.78-.;2WUL_B:GLN.79-.;2WUL_B:VAL.80-.;2WUL_B:PHE.86-.;2WUL_B:GLY.88-.;2WUL_B:GLY.89-.;2WUL_B:CYS.90-.;2WUL_B:ASP.91-.;2WUL_B:ILE.92-.;2WUL_B:LEU.93-.;2WUL_B:LEU.94-.;2WUL_C:PHE.37-.;2WUL_C:TRP.74-.;2WUL_C:PRO.75-.;2WUL_C:THR.76-.;2WUL_C:ASP.91-.;2WUL_E:GSH..-.;2WUL_F:FES..-.;2WUL_J:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 27.25;25.85;27.38;25.24;25.46;27.19;26.32;27.41;26.67;26.54;28.3;26.67;28.02;26.51;29.76;28.11;26.89;28.42;27.34;27.21 27.25;25.849998474121094;27.3799991607666;25.240001678466797;25.459999084472656;27.190000534057617;26.31999969482422;27.40999984741211;26.670000076293945;26.540000915527344;28.299999237060547;26.670000076293945;28.020000457763672;26.510000228881836;29.760000228881836;28.110000610351562;26.889999389648438;28.420000076293945;27.34000015258789;27.21000099182129 13.820000648498535;13.820000648498535;13.220000267028809;13.025000095367432;13.160000801086426;14.029999732971191;13.949999809265137;14.039999961853027;15.145000457763672;14.03499984741211;13.680000305175781;14.03499984741211;13.739999771118164;13.199999809265137;13.414999961853027;14.380000114440918;14.210000038146973;13.960000038146973;13.994999885559082;13.744999885559082 False 20.0 20.0 0.0 0.2452392578125 1.4516925811767578 2.4 0.2508 0.1997 3.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 0.46 3529.0 1.115383952697887 15.425163007316254 14.289999961853027 2.4 2.4 2.00 2WUL True 0.0511 False False 2WUL_GSH_G 2wul 2009-10-06 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.4 2wul__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.J_1.K_1.L 2wul 1 artifact 103 68 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.E;1.F;1.G;1.J;1.K;1.L A;A;B;C;C;D 2;3;2;2;3;2 2wul__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 27.493750000000006;-0.4029;28.393 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 20 14 1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_91_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_91_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_37_type:hydrophobic_contacts;1.B_37_type:hydrophobic_contacts;1.B_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_78_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 118 CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.C A;B;C 1;1;1 118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.J;1.Q;1.F;1.R C;B;A;C 2;6;3;6 1.B_77_68;1.B_90_81;1.B_91_82;1.B_69_60;1.B_78_69;1.B_92_83;1.B_65_56;1.B_27_18;1.B_37_28 1.A_34_25;1.A_35_26;1.A_36_27;1.B_27_18;1.B_35_26;1.B_37_28;1.B_58_49;1.B_65_56;1.B_69_60;1.B_74_65;1.B_75_66;1.B_76_67;1.B_77_68;1.B_78_69;1.B_88_79;1.B_89_80;1.B_90_81;1.B_91_82;1.B_92_83;1.C_91_83 14.0 3.0 18.0 1.22 23.0 ['N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '367', '3406', '3314', '285', '285'] ['68.92', '47.42', '96.49', '97.59', '45.51', '45.44'] ['32.44', '21.24', '52.80', '52.60', '39.81', '39.19'] ['3.00', '7.45', '0.49', '0.01', '0.08', '0.19'] ['2.38', '0.54', '3.88', '4.28', '4.91', '4.21'] ['-155.19', '97.16', '-13.64', '167.45', '-37.45', '142.81'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.46', '9.01'] ['1.40', '1.41'] ['O32,C3,CA3', 'O32,C3,O31'] ['303', '9832'] ['112.74', '123.30'] ['3.47', '2.49'] ['0.04', '0.00'] ['2.79', '-2.25'] ['122.42', '117.70'] Fail GSH -26693 106 2WUL__J__GSH 0.979 0.124 23.81 1.0 20.0 1.0 C 300.0 J 2.0 . True 0.153;0.143;0.122;0.127;0.123;0.127;0.129;0.153;0.126;0.118;0.158;0.127;0.162;0.142;0.147;0.126;0.194;0.134;0.118;0.13;0.12;0.114;0.162;0.128;0.123;0.126;0.144;0.118;0.116;0.139;0.106;0.114;0.112;0.166;0.125;0.139;0.135;0.145;0.15;0.15;0.132;0.115;0.166;0.119 -0.087;-0.101;-0.406;-0.406;-0.559;-0.667;-0.861;-0.313;-0.125;-0.401;-0.003;-0.365;0.035;-0.3;-0.341;-0.761;0.245;-0.533;-0.998;-0.345;-0.437;-0.617;-0.065;-0.312;-0.721;-0.568;-0.238;-0.401;-0.431;0.133;-0.799;-0.868;-0.912;-0.031;-0.911;-0.141;-0.558;0.251;0.069;-0.137;nan;nan;nan;nan 0.976;0.977;0.953;0.974;0.971;0.955;0.969;0.957;0.982;0.949;0.972;0.957;0.963;0.951;0.968;0.961;0.924;0.942;0.957;0.967;0.974;0.983;0.975;0.968;0.939;0.969;0.953;0.982;0.985;0.981;0.983;0.975;0.977;0.973;0.974;0.963;0.972;0.984;0.97;0.968;0.969;0.982;0.971;0.986 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.89;13.6;13.19;13.98;11.33;11.35;11.15;11.39;10.75;11.31;11.22;14.52;15.17;14.73;13.18;13.19;12.75;12.94;13.05;12.63;12.65;12.34;13.22;13.38;12.6;14.99;13.4;12.05;14.54;13.42;9.22;13.01;12.58;13.0;15.1;18.91;16.06;10.87;10.28;11.81;12.01;14.77;16.27;10.73;16.75;10.61;11.39;10.65;11.02;10.92;13.78;12.03;10.72;12.22;12.79;10.84;12.26;11.8;13.24;13.48;15.3;13.82;15.37;13.66;19.98;17.93;17.52;19.46;16.12;16.14;16.07;16.06;16.34;16.68;15.43;15.52;15.51;14.75;18.57;15.34;11.8;14.19;16.05;11.37;11.42;12.58;14.44;11.39;8.87;11.0;11.24;8.38;8.55;10.88;14.13;15.13;16.23;22.16;14.96;10.85;11.35;10.83;13.02;16.76;12.95;12.04;11.22;9.35;10.31;13.33;16.66;10.0;8.46;9.46;15.28;15.52;16.39;17.93;14.42;13.08;14.54;14.26;13.55;14.92;15.51;14.47;16.3;13.15;16.4;12.98;16.94;12.68;12.74;15.34;16.2;15.18;14.57;16.09;17.57;16.96;18.11;17.96;16.67;16.14;18.33;19.28;15.16;11.02;10.9;14.7;15.37;13.4;14.39;13.67;9.08;11.91;8.98;11.27;9.08;11.13;13.41;13.52;15.04;11.63;12.2;11.9;11.74;11.9;11.82;12.35;11.91;11.86;12.21;12.05;11.93;15.03;17.11;9.96;9.46;10.23;12.75;12.02;12.82;14.38;12.31;11.43;10.35;12.64;10.76;11.94;15.37;7.29;12.53;12.18;6.94;13.54;13.81;13.27;13.44;12.18;11.95;12.27;11.53;14.18;15.5;14.07;14.54;16.77;14.73;17.03;16.95;12.46;15.18;15.79;17.99;13.63;10.02;10.61;17.24;14.47;15.01;16.12;11.72;13.29;11.76;11.86;13.24;13.0;11.89;12.72;13.36;14.21;18.08;12.4;12.15;14.0;13.6;12.55;14.17;13.97;15.7;20.5;18.16;12.64;13.98;12.57;13.15;16.83;19.76;17.03;17.0;11.22;12.88;14.37;15.14;14.99;15.72;15.36;14.91;12.84;13.89;14.34;12.54;9.44;12.25;9.35;9.46;13.5;13.23;14.16;15.62;13.47;18.74;13.54;13.54;13.72;13.01;14.55;13.29;14.68;17.6;14.09;18.01;13.44;17.87;16.67;15.4;14.11;16.58;20.12;16.33;14.08;13.53;13.3;13.35;14.2;18.68;14.8;19.14;18.95;7.78;10.6;10.89;13.72;11.81;15.46;9.71;8.52;13.95;14.27;12.34;14.72;13.05;14.32;11.82;14.16;11.75;11.44;14.28;14.72;11.76;27.25;25.85;27.38;25.24;25.46;27.19;26.32;27.41;26.67;26.54;28.3;26.67;28.02;26.51;29.76;28.11;26.89;28.42;27.34;27.21;27.27;28.19;26.5;26.48;26.56;26.18;26.59;25.9;25.61;25.94;26.98;26.21;27.6;27.49;26.42;28.12;26.66;28.05;26.66;26.82;28.6;27.49;29.71;29.32;42.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;8;8;9;9;10;10;7;5;12;7;8;8;9;12;10;9;10;15;8;8;9;8;10;8;12;5;5;7;9;9;9;9;10;8;10;7;5;12;20;4;20;1 11;14;7;7;8;8;9;9;6;4;11;6;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;9;7;9;6;4;11;20;4;20;1 11;14;7;7;8;8;9;9;6;4;11;6;7;7;8;11;9;8;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;9;7;9;6;4;11;20;4;20;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WUL_B:PHE.37-.;2WUL_B:TRP.74-.;2WUL_B:PRO.75-.;2WUL_B:THR.76-.;2WUL_B:ASP.91-.;2WUL_C:LEU.26-.;2WUL_C:LYS.27-.;2WUL_C:GLN.34-.;2WUL_C:CYS.35-.;2WUL_C:GLY.36-.;2WUL_C:PHE.37-.;2WUL_C:SER.38-.;2WUL_C:VAL.41-.;2WUL_C:VAL.58-.;2WUL_C:LEU.59-.;2WUL_C:ARG.65-.;2WUL_C:GLN.66-.;2WUL_C:ILE.68-.;2WUL_C:LYS.69-.;2WUL_C:TRP.74-.;2WUL_C:PRO.75-.;2WUL_C:THR.76-.;2WUL_C:ILE.77-.;2WUL_C:PRO.78-.;2WUL_C:GLN.79-.;2WUL_C:VAL.80-.;2WUL_C:PHE.86-.;2WUL_C:GLY.88-.;2WUL_C:GLY.89-.;2WUL_C:CYS.90-.;2WUL_C:ASP.91-.;2WUL_C:ILE.92-.;2WUL_C:LEU.93-.;2WUL_C:LEU.94-.;2WUL_D:LYS.27-.;2WUL_D:PRO.33-.;2WUL_D:GLN.34-.;2WUL_D:CYS.35-.;2WUL_D:GLY.36-.;2WUL_D:PHE.37-.;2WUL_G:GSH..-.;2WUL_K:FES..-.;2WUL_L:GSH..-.;2WUL_M:CL..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 24.54;22.91;24.64;22.87;23.32;24.46;21.75;24.56;20.96;21.55;25.69;22.22;25.24;21.74;26.72;25.7;23.23;25.97;24.06;24.1 24.540000915527344;22.90999984741211;24.64000129699707;22.869998931884766;23.31999969482422;24.459999084472656;21.75;24.559999465942383;20.959999084472656;21.549999237060547;25.690000534057617;22.220001220703125;25.240001678466797;21.740001678466797;26.720001220703125;25.700000762939453;23.23000144958496;25.969999313354492;24.059999465942383;24.100000381469727 13.160000801086426;13.160000801086426;13.155000686645508;12.914999961853027;13.220000267028809;13.969999313354492;13.735000610351562;13.660000801086426;13.600000381469727;13.539999961853027;13.160000801086426;13.269999504089355;13.160000801086426;13.479999542236328;13.479999542236328;13.15000057220459;13.225000381469727;13.820000648498535;14.079999923706055;13.605000495910645 False 20.0 20.0 0.0 0.2195625305175781 1.4516925811767578 2.4 0.2508 0.1997 3.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 0.46 3529.0 1.115383952697887 15.425163007316254 14.289999961853027 2.4 2.4 2.00 2WUL True 0.0511 False False 2WUL_GSH_J 2wul 2009-10-06 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.4 2wul__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.J_1.K_1.L 2wul 1 artifact 103 68 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.E;1.F;1.G;1.J;1.K;1.L A;A;B;C;C;D 2;3;2;2;3;2 2wul__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 40.12395;-1.7692;27.508050000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 20 16 1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_91_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_91_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_91_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.C_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_37_type:hydrophobic_contacts;1.C_37_type:hydrophobic_contacts;1.C_76_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.C_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_91_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_91_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.B;1.C B;C 1;1 118;118 CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.B;1.C;1.D B;C;D 1;1;1 118;118;118 CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.G;1.Q;1.K;1.R B;B;C;C 2;6;3;6 1.C_77_69;1.C_90_82;1.C_91_83;1.C_69_61;1.C_92_84;1.C_65_57;1.C_76_68;1.C_27_19;1.C_37_29;1.B_91_82 1.B_91_82;1.C_27_19;1.C_35_27;1.C_37_29;1.C_58_50;1.C_65_57;1.C_69_61;1.C_74_66;1.C_75_67;1.C_76_68;1.C_77_69;1.C_78_70;1.C_88_80;1.C_89_81;1.C_90_82;1.C_91_83;1.C_92_84;1.D_34_25;1.D_35_26;1.D_36_27 14.0 2.95 18.0 1.26 23.0 ['CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '285', '285'] ['50.04', '45.10', '45.36'] ['13.46', '40.31', '39.28'] ['6.32', '0.76', '0.32'] ['0.54', '4.91', '4.21'] ['106.52', '-36.78', '142.93'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.53', '8.56'] ['1.40', '1.40'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '34', '303', '9832'] ['124.09', '114.19', '112.74', '123.30'] ['2.27', '1.12', '3.47', '2.49'] ['0.01', '0.13', '0.17', '0.01'] ['-2.61', '-2.65', '2.48', '-2.15'] ['118.16', '111.22', '121.36', '117.93'] Fail GSH -26695 108 2WUL__L__GSH 0.971 0.166 27.15 1.0 20.0 1.0 D 300.0 L 2.0 . True 0.14;0.138;0.099;0.112;0.103;0.129;0.132;0.153;0.126;0.118;0.158;0.125;0.135;0.145;0.15;0.15;0.144;0.128;0.127;0.147;0.128;0.164;0.141;0.129;0.142;0.136;0.133;0.139;0.125;0.141;0.119;0.137;0.123;0.132;0.129;0.117;0.141;0.161;0.145;0.16;0.124;0.115 -0.305;-0.195;-0.766;-0.649;-0.841;-0.861;-0.25;-0.313;-0.125;-0.401;-0.003;-0.911;-0.558;0.251;0.069;-0.137;-0.101;-0.534;-0.551;-0.341;-0.312;-0.257;-0.476;-0.861;-0.12;-0.187;-0.308;-0.45;-0.359;-0.476;-0.685;-0.355;-0.328;-0.196;-0.065;-0.644;-0.416;-0.113;-0.374;nan;nan;nan 0.98;0.964;0.965;0.967;0.941;0.969;0.949;0.957;0.982;0.949;0.972;0.974;0.972;0.984;0.97;0.968;0.974;0.973;0.97;0.956;0.979;0.946;0.946;0.954;0.976;0.974;0.957;0.972;0.96;0.979;0.976;0.978;0.974;0.976;0.977;0.973;0.97;0.973;0.96;0.961;0.979;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.09;8.62;7.62;8.92;9.6;9.96;9.24;9.6;9.55;9.98;9.57;11.71;13.86;11.91;9.0;13.36;14.04;13.46;13.72;13.67;13.9;14.34;13.38;13.73;14.44;12.32;12.76;13.3;18.83;11.69;13.14;12.21;10.89;8.55;9.41;8.97;8.01;7.34;6.95;12.42;10.62;9.43;8.35;11.15;10.8;10.95;11.11;10.84;12.26;11.8;13.24;13.48;15.3;13.82;15.37;13.66;21.7;22.13;20.19;18.4;22.27;23.67;22.3;19.98;17.93;17.52;19.46;16.12;16.14;16.07;16.06;16.34;16.68;15.43;15.52;15.51;14.75;18.57;15.34;11.8;14.19;16.05;11.37;11.42;12.58;14.44;11.39;8.87;11.0;11.24;8.38;8.55;10.88;13.72;13.01;14.55;13.29;14.68;17.6;14.09;18.01;13.44;14.08;13.53;13.3;13.35;14.2;18.68;14.8;19.14;18.95;7.78;10.6;10.89;13.72;11.81;15.46;9.71;8.52;13.95;14.27;12.34;14.72;13.05;14.32;11.82;14.16;11.75;11.44;14.28;14.72;11.76;12.49;13.78;13.44;14.31;14.72;16.74;14.49;13.4;15.19;16.17;16.16;9.79;10.17;10.72;10.74;13.42;14.54;11.81;4.51;5.0;13.27;15.27;17.07;15.31;14.2;9.19;14.26;14.19;18.68;18.14;17.67;18.22;18.56;18.13;18.46;17.21;17.66;17.51;17.18;17.59;17.37;17.8;17.17;17.62;16.89;16.95;13.95;13.92;12.6;13.15;16.51;18.49;17.17;18.72;18.55;10.15;8.62;11.61;10.96;5.98;8.96;5.56;8.95;4.85;14.59;13.78;13.02;13.84;11.4;11.35;11.63;11.51;11.35;11.32;11.03;11.42;11.58;11.04;11.86;13.31;15.49;17.52;12.54;9.65;12.47;14.88;15.06;14.91;16.66;16.47;11.25;9.94;15.01;12.8;13.16;13.62;12.06;9.28;9.02;11.43;16.28;14.55;13.27;10.82;14.84;11.52;14.86;12.6;11.73;11.65;8.73;13.27;15.17;13.69;14.92;14.94;13.69;15.39;18.65;18.33;16.33;13.18;12.98;13.52;14.72;13.49;11.17;13.83;13.8;14.05;14.18;13.53;13.65;14.2;19.16;18.68;17.81;19.33;16.23;13.64;15.41;14.01;13.84;12.62;10.76;10.96;14.37;20.23;8.2;8.32;10.85;13.22;11.58;15.47;12.15;12.31;10.36;11.64;15.89;17.74;12.51;10.31;9.92;12.68;13.01;14.17;15.77;18.95;12.61;9.69;12.83;12.54;15.49;14.58;15.49;15.72;11.32;20.17;11.0;10.85;29.09;27.79;29.6;27.56;27.97;29.58;27.11;30.21;26.64;27.13;30.95;27.04;31.18;27.03;30.85;31.6;28.1;31.84;28.95;28.84;24.54;22.91;24.64;22.87;23.32;24.46;21.75;24.56;20.96;21.55;25.69;22.22;25.24;21.74;26.72;25.7;23.23;25.97;24.06;24.1;27.27;28.19;26.5;26.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;8;8;9;10;8;10;7;5;12;10;10;7;5;12;7;8;8;9;8;12;10;10;15;8;8;9;8;10;8;12;5;5;7;9;9;9;9;20;20;4 11;14;7;7;8;9;7;9;6;4;11;9;9;6;4;11;6;7;7;8;7;11;9;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;20;20;4 11;14;7;7;8;9;7;9;6;4;11;9;9;6;4;11;6;7;7;8;7;11;9;9;14;7;7;8;7;9;7;11;4;4;6;8;8;8;8;20;20;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WUL_A:PHE.37-.;2WUL_A:TRP.74-.;2WUL_A:PRO.75-.;2WUL_A:THR.76-.;2WUL_A:ASP.91-.;2WUL_C:LYS.27-.;2WUL_C:PRO.33-.;2WUL_C:GLN.34-.;2WUL_C:CYS.35-.;2WUL_C:GLY.36-.;2WUL_C:PHE.37-.;2WUL_D:LYS.27-.;2WUL_D:GLN.34-.;2WUL_D:CYS.35-.;2WUL_D:GLY.36-.;2WUL_D:PHE.37-.;2WUL_D:SER.38-.;2WUL_D:VAL.41-.;2WUL_D:VAL.58-.;2WUL_D:LEU.59-.;2WUL_D:PRO.62-.;2WUL_D:ARG.65-.;2WUL_D:GLN.66-.;2WUL_D:LYS.69-.;2WUL_D:TRP.74-.;2WUL_D:PRO.75-.;2WUL_D:THR.76-.;2WUL_D:ILE.77-.;2WUL_D:PRO.78-.;2WUL_D:GLN.79-.;2WUL_D:VAL.80-.;2WUL_D:PHE.86-.;2WUL_D:GLY.88-.;2WUL_D:GLY.89-.;2WUL_D:CYS.90-.;2WUL_D:ASP.91-.;2WUL_D:ILE.92-.;2WUL_D:LEU.93-.;2WUL_D:LEU.94-.;2WUL_E:GSH..-.;2WUL_J:GSH..-.;2WUL_K:FES..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 26.56;26.18;26.59;25.9;25.61;25.94;26.98;26.21;27.6;27.49;26.42;28.12;26.66;28.05;26.66;26.82;28.6;27.49;29.71;29.32 26.559999465942383;26.18000030517578;26.59000015258789;25.899999618530273;25.610000610351562;25.940000534057617;26.979999542236328;26.21000099182129;27.600000381469727;27.489999771118164;26.420000076293945;28.1200008392334;26.65999984741211;28.049999237060547;26.65999984741211;26.81999969482422;28.600000381469727;27.489999771118164;29.71000099182129;29.31999969482422 13.620000839233398;13.500000476837158;13.160000801086426;13.190000534057617;13.050000190734863;14.010000228881836;14.220000267028809;14.550000190734863;14.880000114440918;14.720000267028809;14.894999980926514;15.0600004196167;14.860000610351562;15.0600004196167;14.720000267028809;15.5;16.5649995803833;16.65999984741211;16.14000129699707;16.09500026702881 False 20.0 20.0 0.0 0.2103197574615478 1.4516925811767578 2.4 0.2508 0.1997 3.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 0.46 3529.0 1.115383952697887 15.425163007316254 14.289999961853027 2.4 2.4 2.00 2WUL True 0.0511 False False 2WUL_GSH_L 2wul 2009-10-06 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.4 2wul__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.J_1.K_1.L 2wul 1 artifact 103 68 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 118;118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.E;1.F;1.G;1.J;1.K;1.L A;A;B;C;C;D 2;3;2;2;3;2 2wul__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 39.645199999999996;0.15044999999999992;15.468850000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 20 12 1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_78_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_37_type:hydrophobic_contacts;1.D_37_type:hydrophobic_contacts;1.D_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 118 CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.A;1.C;1.D A;C;D 1;1;1 118;118;118 CATH__3.40.30.10,SCOP2__8076964,SCOP2__8076963,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6;CATH__3.40.30.10,SCOP2B__8076964,Pfam__PF00462,UniProt__Q86SX6 1.E;1.S;1.K;1.P A;D;C;A 2;6;3;6 1.D_91_82;1.D_77_68;1.D_65_56;1.D_78_69;1.D_37_28;1.D_27_18;1.D_69_60;1.D_90_81;1.D_92_83 1.A_91_82;1.C_34_26;1.C_35_27;1.C_36_28;1.D_27_18;1.D_35_26;1.D_37_28;1.D_58_49;1.D_65_56;1.D_69_60;1.D_74_65;1.D_75_66;1.D_76_67;1.D_77_68;1.D_78_69;1.D_88_79;1.D_89_80;1.D_90_81;1.D_91_82;1.D_92_83 14.0 2.93 18.0 1.31 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['367', '3406', '3314'] ['48.51', '104.61', '104.63'] ['17.86', '53.21', '52.99'] ['11.35', '0.30', '0.08'] ['0.00', '1.94', '2.29'] ['101.06', '-5.29', '174.69'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.13', '8.85'] ['1.39', '1.41'] ['CA2,C2,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['366', '303', '9832'] ['116.54', '112.74', '123.30'] ['2.02', '3.47', '2.49'] ['0.14', '0.02', '0.00'] ['2.02', '2.96', '-2.35'] ['120.62', '123.01', '117.43'] Fail GSH -45390 159 3D5J__C__GSH 0.926 0.128 21.65 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.207;0.097;0.15;0.106;0.191;0.088;0.085;0.088;0.087;0.119;0.09;0.069;0.095;0.168;0.131;0.103;0.103;0.12;0.126;0.132;0.083;0.081;0.079;0.105;0.085;0.102;0.097;0.09;0.1;0.096 1.707;-0.102;0.057;0.01;2.021;-0.108;-0.38;-0.342;-0.396;-0.394;-0.244;-0.714;-0.385;1.056;0.039;-0.254;-0.396;-0.38;0.401;0.529;-0.418;-0.558;-0.649;0.052;-0.305;-0.21;-0.217;-0.461;-0.273;-0.64 0.898;0.944;0.91;0.952;0.871;0.974;0.977;0.961;0.97;0.945;0.962;0.975;0.967;0.9;0.931;0.955;0.969;0.92;0.888;0.91;0.965;0.978;0.973;0.977;0.988;0.948;0.948;0.972;0.957;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.95;28.35;26.78;25.2;29.11;31.24;32.34;32.58;31.52;32.84;11.16;12.93;14.19;15.62;11.33;16.15;17.38;17.35;16.84;17.99;20.92;22.74;24.53;21.82;18.81;20.86;21.27;22.11;21.78;24.66;21.97;21.49;22.19;20.97;21.3;23.58;26.62;27.76;28.98;29.12;29.96;28.84;29.79;18.91;17.6;16.97;16.17;16.69;17.82;17.85;17.83;16.86;17.32;18.56;20.11;18.15;16.43;15.14;14.31;12.53;15.47;17.88;17.4;18.02;19.24;20.28;19.7;19.58;13.45;13.37;13.49;12.63;13.77;14.25;14.54;16.06;15.83;16.8;17.31;21.53;26.97;27.61;28.6;14.84;14.8;14.33;14.25;14.74;13.5;13.24;12.83;12.41;12.45;11.78;11.28;15.29;15.76;17.44;17.78;15.19;15.04;14.26;14.09;19.97;21.4;20.79;20.67;21.94;26.67;15.4;15.47;14.26;12.99;15.66;20.56;23.94;25.42;23.88;14.38;14.44;12.7;12.35;15.3;18.5;21.99;24.32;14.97;15.13;15.23;15.62;14.35;13.14;11.15;10.81;10.21;16.24;17.21;17.08;18.41;18.99;16.42;15.78;14.43;13.94;15.23;15.91;19.15;14.56;13.72;13.08;13.75;13.76;14.37;14.19;12.65;11.64;11.61;11.86;11.41;12.28;11.28;11.13;10.57;10.06;8.5;9.83;12.06;11.63;11.74;9.57;9.63;8.82;8.97;8.99;9.2;11.23;11.83;12.0;11.84;11.31;12.8;12.26;12.89;12.49;13.52;14.04;15.2;15.06;14.75;14.26;17.84;11.43;15.87;16.5;15.89;15.63;17.42;20.7;14.27;14.25;13.81;14.02;13.47;14.65;16.26;16.73;14.85;14.62;15.23;14.98;14.39;14.2;14.38;15.46;16.85;18.75;19.24;19.52;18.8;21.32;24.18;27.35;25.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;6;10;8;13;7;8;13;7;10;6;8;9;7;10;9;10;10;8;8;8;9;8;5;5;9;7;9;9;10 10;5;9;7;12;6;7;12;6;9;5;7;8;6;9;8;9;5;7;7;7;8;7;4;4;8;6;8;8;9 10;5;9;7;12;6;7;12;6;9;5;7;8;6;9;8;9;5;7;7;7;8;7;4;4;8;6;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3D5J_A:HIS.2-.;3D5J_A:ALA.26-.;3D5J_A:LYS.27-.;3D5J_A:THR.28-.;3D5J_A:TYR.29-.;3D5J_A:CYS.30-.;3D5J_A:PRO.31-.;3D5J_A:TYR.32-.;3D5J_A:SER.33-.;3D5J_A:LYS.34-.;3D5J_A:ALA.35-.;3D5J_A:THR.36-.;3D5J_A:LEU.56-.;3D5J_A:SER.63-.;3D5J_A:GLN.66-.;3D5J_A:ASP.67-.;3D5J_A:GLN.75-.;3D5J_A:LYS.76-.;3D5J_A:THR.77-.;3D5J_A:VAL.78-.;3D5J_A:PRO.79-.;3D5J_A:ASN.80-.;3D5J_A:VAL.81-.;3D5J_A:GLY.89-.;3D5J_A:GLY.90-.;3D5J_A:ASN.91-.;3D5J_A:SER.92-.;3D5J_A:ASP.93-.;3D5J_A:LEU.94-.;3D5J_A:GLU.95-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 21.79;21.68;19.74;19.68;14.48;19.91;17.55;16.49;16.76;15.61;19.03;21.31;17.87;18.12;21.56;24.54;28.42;32.2;32.82;33.45 21.790000915527344;21.68000030517578;19.740001678466797;19.68000030517578;14.479999542236328;19.90999984741211;17.549999237060547;16.489999771118164;16.760000228881836;15.610000610351562;19.030000686645508;21.309999465942383;17.869998931884766;18.1200008392334;21.559999465942383;24.540000915527344;28.420000076293945;32.20000076293945;32.81999969482422;33.45000076293945 15.869999885559082;15.62000036239624;15.100000381469727;15.214999675750732;14.65000057220459;15.695000171661377;16.164999961853027;16.725000381469727;17.869998931884766;16.969999313354492;17.710000038146973;17.574999809265137;16.59000015258789;17.399999618530273;17.389999389648438;17.710000038146973;17.844999313354492;17.81999969482422;17.34000015258789;18.1200008392334 False 20.0 20.0 0.0 0.1445925235748291 0.3275856971740722 1.91 0.26 0.2 7.12 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 3.2 1821.0 1.7272107699885373 21.87960951871211 20.85499858856201 1.91 1.91 4.5 3D5J True 0.06 False False 3D5J_GSH_C 3d5j 2008-05-16 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.4 1.91 3d5j__1__1.A__1.C 3d5j 1 artifact 18 10 1.A A 1 112 CATH__3.40.30.10,SCOP2B__8075870,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.A A 1 112 CATH__3.40.30.10,SCOP2B__8075870,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.C A 2 3d5j__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 3.7813500000000007;-1.6132499999999996;-11.15935 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;CYS:A:SG;CYS:B:SG;GSH:C:SG2 False True True 6 18 10 1.A_78_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_92_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_32_type:hydrophobic_contacts;1.A_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 112 CATH__3.40.30.10,SCOP2B__8075870,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.A A 1 112 CATH__3.40.30.10,SCOP2B__8075870,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.E A 3 1.A_78_77;1.A_27_26;1.A_91_90;1.A_66_65;1.A_92_91;1.A_32_31 1.A_27_26;1.A_29_28;1.A_30_29;1.A_31_30;1.A_32_31;1.A_33_32;1.A_36_35;1.A_66_65;1.A_75_74;1.A_76_75;1.A_77_76;1.A_78_77;1.A_79_78;1.A_89_88;1.A_90_89;1.A_91_90;1.A_92_91;1.A_93_92 14.0 3.43 12.0 1.35 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['57.03', '60.27'] ['14.44', '34.73'] ['2.22', '6.78'] ['0.27', '0.86'] ['-130.70', '-53.21'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.59', '8.03'] ['1.40', '1.39'] ['CA2,C2,N3', 'C3,CA3,N3'] ['366', '54'] ['116.54', '110.43'] ['2.02', '1.93'] ['0.03', '2.79'] ['2.21', '3.91'] ['121.00', '117.97'] ['O2'] ['2.14'] ['0.47'] ['12'] yes ['CA1'] ['WRONG HAND'] Fail GSH -45391 160 3D5J__D__GSH 0.929 0.134 20.46 1.0 20.0 1.0 B 201.0 D 2.0 . True 0.105;0.102;0.095;0.119;0.123;0.105;0.143;0.117;0.121;0.193;0.093;0.095;0.145;0.123;0.127;0.097;0.103;0.104;0.09;0.13;0.105;0.124;0.21;0.114;0.117;0.106;0.128;0.085;0.082;0.095;0.094;0.139;0.111;0.102;0.085;0.104;0.167 0.052;-0.555;-0.388;0.071;0.373;-0.598;0.024;0.114;0.197;0.683;-0.23;-0.293;0.256;-0.336;0.553;0.118;-0.043;0.025;-0.342;-0.234;0.061;0.362;1.266;-0.225;-0.424;0.01;0.44;-0.38;-0.541;-0.293;-0.145;0.659;-0.061;-0.127;-0.541;-0.183;0.363 0.94;0.955;0.964;0.914;0.939;0.962;0.887;0.947;0.961;0.914;0.962;0.95;0.883;0.897;0.935;0.984;0.956;0.96;0.952;0.951;0.964;0.942;0.849;0.917;0.933;0.934;0.94;0.977;0.968;0.943;0.964;0.938;0.945;0.943;0.961;0.922;0.894 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.4;11.73;12.33;13.34;12.07;11.96;11.9;11.39;11.81;12.51;14.8;17.53;17.23;11.12;11.94;12.49;12.26;12.46;11.8;12.83;15.77;12.56;14.32;14.71;16.88;14.38;16.25;15.96;17.67;14.7;15.75;15.32;15.69;14.43;13.36;11.95;11.33;13.6;15.61;19.97;19.41;24.43;16.79;17.71;17.06;16.84;18.04;22.08;27.25;29.5;27.33;17.61;17.64;18.1;18.65;17.22;18.37;17.04;19.1;18.11;17.52;17.87;17.89;17.18;16.62;15.69;16.99;17.53;18.63;18.07;17.77;18.74;21.95;23.14;27.58;30.98;18.06;18.2;18.29;18.46;17.25;18.78;17.76;18.92;20.3;22.39;22.51;19.36;17.86;18.85;21.75;22.78;22.82;22.37;22.72;25.45;27.78;30.49;28.65;23.39;16.68;17.0;17.15;15.42;17.57;20.08;23.22;25.69;25.47;18.82;18.6;17.01;16.92;19.99;21.57;22.54;22.72;23.37;24.15;22.8;26.57;15.2;14.43;13.83;13.02;14.38;13.86;13.94;14.21;13.77;14.47;14.69;14.97;14.51;14.14;14.26;14.79;15.26;13.99;14.33;12.2;14.03;14.15;12.22;11.66;16.27;14.36;14.66;15.05;14.25;14.78;16.59;15.94;16.83;16.86;17.31;17.67;19.88;23.49;27.45;28.7;17.15;17.72;17.63;17.32;17.79;16.96;17.27;17.65;18.1;15.51;16.73;16.34;27.95;28.39;28.57;28.16;28.18;28.71;29.33;32.31;30.54;25.02;23.11;22.24;22.17;22.47;21.35;22.3;20.24;19.44;21.82;21.1;20.31;20.94;21.71;18.79;17.9;17.53;17.33;17.52;18.69;17.76;17.49;16.52;14.79;14.56;17.45;19.96;17.42;14.36;13.73;13.5;13.01;13.83;14.11;13.62;14.37;13.81;13.64;13.41;14.61;15.43;19.25;15.27;13.23;13.17;13.91;14.79;12.61;12.75;11.6;18.72;18.8;18.2;17.67;18.43;17.11;17.98;17.73;17.14;18.08;18.91;19.1;18.22;18.9;24.31;18.81;19.35;20.18;19.93;20.01;19.91;21.99;19.97;20.42;20.16;21.18;20.01;22.35;22.94;23.36;20.35;20.39;21.42;21.27;19.79;20.32;21.89;19.56;21.74;23.09;23.3;23.56;23.14;25.1;28.84;30.2;31.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;9;9;5;10;10;9;9;10;8;8;10;10;13;7;8;13;7;10;6;8;10;10;10;8;8;8;9;8;5;5;9;7;9;9;10 4;9;8;8;4;9;9;8;8;9;7;7;10;9;12;6;7;12;6;9;5;7;9;9;5;7;7;7;8;7;4;4;8;6;8;8;9 4;9;8;8;4;9;9;8;8;9;7;7;10;9;12;6;7;12;6;9;5;7;9;9;5;7;7;7;8;7;4;4;8;6;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3D5J_A:GLY.18-.;3D5J_A:GLU.21-.;3D5J_A:ILE.83-.;3D5J_A:ASN.84-.;3D5J_A:GLY.85-.;3D5J_A:LYS.86-.;3D5J_A:GLU.105-.;3D5J_A:ILE.106-.;3D5J_A:LEU.107-.;3D5J_A:LYS.108-.;3D5J_A:PRO.109-.;3D5J_A:VAL.110-.;3D5J_A:GLN.112-.;3D5J_B:LYS.27-.;3D5J_B:TYR.29-.;3D5J_B:CYS.30-.;3D5J_B:PRO.31-.;3D5J_B:TYR.32-.;3D5J_B:SER.33-.;3D5J_B:LYS.34-.;3D5J_B:ALA.35-.;3D5J_B:THR.36-.;3D5J_B:GLN.66-.;3D5J_B:GLN.75-.;3D5J_B:LYS.76-.;3D5J_B:THR.77-.;3D5J_B:VAL.78-.;3D5J_B:PRO.79-.;3D5J_B:ASN.80-.;3D5J_B:VAL.81-.;3D5J_B:GLY.89-.;3D5J_B:GLY.90-.;3D5J_B:ASN.91-.;3D5J_B:SER.92-.;3D5J_B:ASP.93-.;3D5J_B:LEU.94-.;3D5J_B:GLU.95-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 25.08;25.3;22.85;20.58;22.98;23.59;21.15;18.44;19.82;17.82;16.94;18.74;13.48;16.03;16.25;18.52;20.83;22.25;24.2;24.42 25.079999923706055;25.299999237060547;22.849998474121094;20.579999923706055;22.979999542236328;23.59000015258789;21.149999618530273;18.440000534057617;19.81999969482422;17.81999969482422;16.940000534057617;18.740001678466797;13.479999542236328;16.030000686645508;16.25;18.520000457763672;20.829999923706055;22.25;24.200000762939453;24.420000076293945 18.780000686645508;18.200000762939453;18.200000762939453;18.4350004196167;17.7450008392334;18.074999809265137;17.700000762939453;17.289999961853027;17.520000457763672;16.25;16.270000457763672;17.44999885559082;17.899999618530273;16.399999618530273;15.320000648498535;17.44999885559082;17.81999969482422;18.40499973297119;17.899999618530273;18.875 False 20.0 20.0 0.0 0.173553466796875 0.3275856971740722 1.91 0.26 0.2 7.12 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 3.2 1821.0 1.7272107699885373 21.87960951871211 20.85499858856201 1.91 1.91 4.5 3D5J True 0.06 False False 3D5J_GSH_D 3d5j 2008-05-16 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.4 1.91 3d5j__2__1.B__1.D 3d5j 2 artifact 18 9 1.B B 1 112 CATH__3.40.30.10,SCOP2__8075870,SCOP2__8075869,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.B B 1 112 CATH__3.40.30.10,SCOP2__8075870,SCOP2__8075869,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.D B 2 3d5j__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 10.8929;-6.791699999999999;-37.428999999999995 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:D:SG2;CYS:A:SG;CYS:B:SG;GSH:C:SG2 False True True 5 18 9 1.B_78_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_92_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_92_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_32_type:hydrophobic_contacts;1.B_77_type:hydrophobic_contacts 1.B B 1 112 CATH__3.40.30.10,SCOP2__8075870,SCOP2__8075869,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.B B 1 112 CATH__3.40.30.10,SCOP2__8075870,SCOP2__8075869,Pfam__PF00462,UniProt__P17695-1,UniProt__P17695,UniProt__P17695-2 1.F B 3 1.B_77_72;1.B_78_73;1.B_91_86;1.B_92_87;1.B_32_27 1.B_27_22;1.B_29_24;1.B_30_25;1.B_31_26;1.B_32_27;1.B_33_28;1.B_36_31;1.B_66_61;1.B_75_70;1.B_76_71;1.B_77_72;1.B_78_73;1.B_79_74;1.B_89_84;1.B_90_85;1.B_91_86;1.B_92_87;1.B_93_88 14.0 3.55 12.0 1.24 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['40', '367'] ['73.83', '57.76'] ['53.57', '16.38'] ['7.93', '4.66'] ['2.50', '0.27'] ['-40.67', '-133.14'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.51', '8.66'] ['1.40', '1.40'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.38'] ['-3.99'] ['109.71'] ['HG12', 'O11'] ['1.99', '2.49'] ['0.44', '0.40'] ['15', '21'] yes ['CA1'] ['WRONG HAND'] Fail GSH -50560 205 3RHC__C__GSH 0.965 0.125 43.36 1.0 20.0 1.0 A 114.0 C 2.0 . True 0.14;0.121;0.136;0.181;0.185;0.146;0.117;0.252;0.199;0.12;0.096;0.088;0.092;0.111;0.158;0.121;0.178;0.178;0.199;0.214;0.133;0.123;0.134;0.125;0.138;0.115;0.135;0.121;0.112;0.168;0.18;0.18;0.147;0.129;0.155;0.159 -0.163;-0.96;-0.232;0.964;0.536;-0.12;-0.303;0.786;0.655;-0.781;-0.725;-0.938;-1.143;-0.884;0.029;-0.503;0.303;0.469;0.573;0.906;-0.181;-0.328;0.034;-0.438;-0.348;-0.601;-0.417;-0.503;-0.682;0.707;0.458;0.478;0.291;-0.373;nan;nan 0.969;0.982;0.966;0.983;0.986;0.977;0.98;0.865;0.933;0.965;0.988;0.984;0.968;0.972;0.926;0.979;0.986;0.986;0.976;0.967;0.946;0.982;0.973;0.917;0.934;0.969;0.96;0.969;0.975;0.985;0.981;0.975;0.981;0.984;0.998;0.922 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.27;37.55;36.78;36.71;37.2;40.59;36.76;36.29;37.55;38.22;36.11;35.52;35.02;34.15;40.31;39.29;38.65;38.41;37.5;38.49;39.47;38.39;38.83;36.86;38.59;43.79;40.82;46.95;45.77;37.35;37.78;38.74;39.06;35.19;37.84;40.62;41.55;41.21;42.13;41.14;42.88;41.02;39.57;39.38;39.17;40.55;40.45;43.41;41.86;44.58;42.67;43.86;46.12;39.22;39.94;40.19;40.14;38.42;39.1;46.62;49.1;49.32;50.3;49.74;57.64;71.44;74.74;73.82;49.1;49.01;49.62;49.73;48.13;49.55;50.34;40.94;41.21;42.08;39.84;40.27;44.72;45.54;45.91;41.52;39.7;38.0;37.32;36.93;36.24;37.64;39.96;33.84;33.83;36.3;34.93;35.88;36.24;37.86;35.08;37.13;39.86;38.62;39.24;36.93;37.89;39.15;37.28;36.6;38.78;41.98;45.35;39.19;40.91;44.1;44.49;47.31;45.75;54.11;54.26;59.39;57.29;59.22;40.06;38.36;38.69;38.72;38.92;36.59;31.14;36.18;35.86;35.55;36.84;35.54;34.19;35.67;35.35;34.18;34.87;35.25;34.68;32.88;34.91;34.93;36.14;37.12;38.28;33.88;39.02;47.16;39.07;38.89;39.4;41.34;42.0;39.4;37.88;33.77;53.36;51.25;48.46;47.98;48.12;47.42;48.02;47.72;47.77;48.14;49.33;47.49;48.82;51.67;50.2;51.18;52.47;54.25;52.22;56.37;48.05;52.49;53.41;53.73;53.71;53.68;60.86;67.36;65.3;53.6;53.25;54.52;53.64;53.12;48.48;49.14;56.65;59.03;62.19;63.36;58.77;59.73;57.34;36.07;36.91;36.16;36.38;37.43;41.62;37.63;34.21;34.1;35.65;35.5;34.84;31.28;31.19;31.74;27.88;32.28;36.7;37.59;40.38;45.62;34.65;35.22;35.5;34.39;32.94;39.08;34.57;34.67;35.19;36.27;34.92;40.44;35.47;37.78;39.08;38.44;38.99;41.22;47.65;45.38;52.72;52.17;54.42;60.95;37.06;37.38;38.43;39.01;33.95;36.97;39.95;42.95;44.66;44.94;42.18;47.46;41.77;33.41;35.26;37.1;33.88;55.95;59.06;58.53;57.38;61.29;55.86;53.2;51.22;47.41;45.33;45.93;50.7;49.0;41.66;42.81;52.1;52.43;57.82;56.79;63.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;15;7;7;13;7;10;8;9;5;8;10;10;11;8;8;8;9;8;5;5;7;8;9;8;8;8;15;7;7;13;7;8;4;20 6;9;14;6;6;12;6;9;7;8;4;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;7;14;6;6;12;6;7;4;20 6;9;14;6;6;12;6;9;7;8;4;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;7;14;6;6;12;6;7;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3RHC_A:SER.25-.;3RHC_A:LYS.26-.;3RHC_A:TRP.28-.;3RHC_A:CYS.29-.;3RHC_A:SER.30-.;3RHC_A:TYR.31-.;3RHC_A:CYS.32-.;3RHC_A:GLU.34-.;3RHC_A:VAL.35-.;3RHC_A:LEU.51-.;3RHC_A:GLY.58-.;3RHC_A:PRO.59-.;3RHC_A:GLN.62-.;3RHC_A:GLN.71-.;3RHC_A:HIS.72-.;3RHC_A:THR.73-.;3RHC_A:VAL.74-.;3RHC_A:PRO.75-.;3RHC_A:ASN.76-.;3RHC_A:VAL.77-.;3RHC_A:GLY.85-.;3RHC_A:GLY.86-.;3RHC_A:CYS.87-.;3RHC_A:THR.88-.;3RHC_A:ASP.89-.;3RHC_A:THR.90-.;3RHC_A:VAL.91-.;3RHC_B:THR.27-.;3RHC_B:TRP.28-.;3RHC_B:CYS.29-.;3RHC_B:SER.30-.;3RHC_B:TYR.31-.;3RHC_B:CYS.32-.;3RHC_B:THR.33-.;3RHC_D:FES..-.;3RHC_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 55.97;51.49;51.94;48.99;53.44;44.55;41.76;38.03;38.7;37.91;38.98;38.76;46.17;34.67;35.64;39.5;37.97;44.67;42.68;45.34 55.970001220703125;51.4900016784668;51.94000244140625;48.9900016784668;53.44000244140625;44.54999923706055;41.76000213623047;38.029998779296875;38.70000076293945;37.90999984741211;38.980003356933594;38.76000213623047;46.16999816894531;34.66999816894531;35.63999938964844;39.5;37.970001220703125;44.66999816894531;42.68000030517578;45.34000015258789 46.119998931884766;42.66999816894531;43.03999900817871;41.92000198364258;46.77000045776367;39.08500099182129;39.189998626708984;38.720001220703125;38.19499969482422;38.0;36.85000038146973;36.84000015258789;37.84000015258789;37.78000259399414;38.69499969482422;36.70000076293945;37.90999984741211;37.84000015258789;37.75;36.86000061035156 False 20.0 20.0 0.0 0.1545941829681396 0.4172401428222656 2.4 0.2381 0.1889 10.0 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.03 1.97 1662.0 2.191226232930392 57.61989170377435 55.7549991607666 2.4 2.4 3RHC True 0.0491999999999999 False True 3RHC_GSH_C 3rhc 2011-04-11 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.4 3rhc__1__1.A_1.B__1.C_1.D_1.E 3rhc 1 artifact 52 30 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.C;1.D;1.E A;A;B 2;3;2 3rhc__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -15.784799999999999;-3.8987000000000003;-10.0267 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 20 11 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_31_type:hydrophobic_contacts;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_26_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_26_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_28_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.D;1.F A;A 3;4 1.B_28_22;1.A_89_86;1.A_62_59;1.A_26_23;1.A_74_71;1.A_31_28;1.A_88_85;1.A_87_84 1.A_26_23;1.A_28_25;1.A_29_26;1.A_31_28;1.A_62_59;1.A_71_68;1.A_72_69;1.A_73_70;1.A_74_71;1.A_75_72;1.A_85_82;1.A_86_83;1.A_87_84;1.A_88_85;1.A_89_86;1.B_27_21;1.B_28_22;1.B_29_23;1.B_30_24;1.B_31_25 14.0 2.8 18.0 2.64 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['6.99', '8.73'] ['1.37', '1.40'] ['O12,C1,O11', 'OE1,CD1,CG1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '2669', '3342', '34', '3515', '366', '34', '303', '9832'] ['124.09', '122.02', '111.16', '111.28', '120.45', '116.54', '114.19', '112.74', '123.30'] ['2.27', '1.83', '2.72', '1.43', '2.10', '2.02', '1.12', '3.47', '2.49'] ['0.00', '0.13', '0.11', '2.23', '0.00', '0.07', '5.09', '0.22', '0.05'] ['-2.58', '-3.77', '-3.32', '-3.24', '-2.33', '4.08', '-7.29', '3.60', '-2.90'] ['118.23', '115.12', '102.12', '106.66', '115.55', '124.77', '106.00', '125.25', '116.06'] Pass GSH -50562 207 3RHC__E__GSH 0.922 0.159 52.88 1.0 20.0 1.0 B 114.0 E 2.0 . True 0.121;0.119;0.136;0.181;0.185;0.146;0.117;0.156;0.156;0.155;0.112;0.168;0.18;0.18;0.147;0.229;0.131;0.128;0.129;0.158;0.338;0.131;0.136;0.123;0.201;0.205;0.135;0.165;0.158;0.104;0.138;0.153;0.118;0.285;0.125;0.155 -0.96;-0.536;-0.232;0.964;0.536;-0.12;-0.303;0.065;0.085;-0.539;-0.682;0.707;0.458;0.478;0.291;1.157;-0.602;-0.312;-0.639;-0.245;2.735;-0.341;-0.4;-0.391;0.602;0.755;-0.151;0.29;0.509;-0.779;-0.348;0.016;-0.702;1.072;nan;nan 0.982;0.955;0.966;0.983;0.986;0.977;0.98;0.973;0.953;0.966;0.975;0.985;0.981;0.975;0.981;0.938;0.934;0.96;0.977;0.823;0.761;0.971;0.983;0.979;0.953;0.961;0.971;0.978;0.923;0.947;0.877;0.932;0.957;0.878;0.965;0.998 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.76;36.29;37.55;38.22;36.11;35.52;35.02;34.15;40.31;37.48;38.81;39.79;42.36;37.87;41.74;37.15;39.29;38.65;38.41;37.5;38.49;39.47;38.39;38.83;36.86;38.59;43.79;40.82;46.95;45.77;37.35;37.78;38.74;39.06;35.19;37.84;40.62;41.55;41.21;42.13;41.14;42.88;41.02;39.57;39.38;39.17;40.55;40.45;43.41;41.86;44.58;42.67;43.86;46.12;39.22;39.94;40.19;40.14;38.42;39.1;40.7;42.61;44.78;44.65;41.99;42.0;43.91;36.71;36.85;37.45;35.39;36.36;35.41;38.57;36.73;36.75;36.98;37.84;36.36;38.66;41.4;43.06;34.21;34.1;35.65;35.5;34.84;31.28;31.19;31.74;27.88;32.28;36.7;37.59;40.38;45.62;34.65;35.22;35.5;34.39;32.94;39.08;34.57;34.67;35.19;36.27;34.92;40.44;35.47;37.78;39.08;38.44;38.99;41.22;47.65;45.38;52.72;52.17;54.42;60.95;37.06;37.38;38.43;39.01;33.95;36.97;45.41;45.94;46.99;49.78;45.28;48.89;46.2;46.39;48.56;49.58;50.0;47.54;51.38;50.29;52.41;61.32;61.18;61.12;60.48;60.07;60.07;61.81;57.42;57.13;57.85;57.67;57.34;55.71;53.82;54.06;52.12;65.36;64.36;63.92;62.94;63.63;63.72;66.59;67.45;67.55;62.91;62.28;58.41;59.23;64.04;73.98;79.91;79.23;81.04;81.93;53.67;48.97;47.97;47.39;49.27;48.47;45.06;42.9;39.54;37.89;36.64;39.85;39.14;37.06;37.66;37.76;38.27;39.3;37.73;38.11;36.83;38.48;40.77;42.54;42.55;40.35;43.4;52.91;39.19;44.17;44.26;47.23;46.87;43.94;40.88;40.94;61.25;59.84;59.05;59.73;57.15;55.01;54.39;54.26;54.5;55.04;55.85;54.97;54.9;56.69;57.72;60.72;61.44;62.71;60.9;62.16;59.7;62.39;63.99;63.94;66.03;64.72;69.58;70.15;71.81;62.37;59.77;61.02;60.57;58.35;57.16;50.82;62.34;63.86;65.61;65.03;64.37;64.15;63.28;66.86;69.86;71.72;73.06;70.39;72.49;74.49;78.83;73.56;55.97;51.49;51.94;48.99;53.44;44.55;41.76;38.03;38.7;37.91;38.98;38.76;46.17;34.67;35.64;39.5;37.97;44.67;42.68;45.34;33.41;35.26;37.1;33.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;7;7;13;7;8;7;10;15;7;7;13;7;8;9;8;10;10;11;8;8;8;9;8;5;5;7;8;9;8;8;10;20;4 9;7;14;6;6;12;6;7;6;9;14;6;6;12;6;7;8;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;9;20;4 9;7;14;6;6;12;6;7;6;9;14;6;6;12;6;7;8;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;9;20;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3RHC_A:LYS.26-.;3RHC_A:THR.27-.;3RHC_A:TRP.28-.;3RHC_A:CYS.29-.;3RHC_A:SER.30-.;3RHC_A:TYR.31-.;3RHC_A:CYS.32-.;3RHC_A:THR.33-.;3RHC_B:SER.25-.;3RHC_B:LYS.26-.;3RHC_B:TRP.28-.;3RHC_B:CYS.29-.;3RHC_B:SER.30-.;3RHC_B:TYR.31-.;3RHC_B:CYS.32-.;3RHC_B:VAL.35-.;3RHC_B:LEU.51-.;3RHC_B:PRO.59-.;3RHC_B:GLN.62-.;3RHC_B:GLN.71-.;3RHC_B:HIS.72-.;3RHC_B:THR.73-.;3RHC_B:VAL.74-.;3RHC_B:PRO.75-.;3RHC_B:ASN.76-.;3RHC_B:VAL.77-.;3RHC_B:GLY.85-.;3RHC_B:GLY.86-.;3RHC_B:CYS.87-.;3RHC_B:THR.88-.;3RHC_B:ASP.89-.;3RHC_B:THR.90-.;3RHC_B:VAL.91-.;3RHC_B:LYS.92-.;3RHC_C:GSH..-.;3RHC_D:FES..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 55.95;59.06;58.53;57.38;61.29;55.86;53.2;51.22;47.41;45.33;45.93;50.7;49.0;41.66;42.81;52.1;52.43;57.82;56.79;63.07 55.95000076293945;59.060001373291016;58.529998779296875;57.380001068115234;61.290000915527344;55.86000061035156;53.20000076293945;51.220001220703125;47.40999984741211;45.32999801635742;45.93000030517578;50.70000076293945;49.0;41.65999984741211;42.80999755859375;52.099998474121094;52.43000030517578;57.81999969482422;56.790000915527344;63.06999969482422 54.5;53.20000076293945;53.43499946594238;49.27000045776367;55.02499961853027;47.970001220703125;47.80999946594238;45.19499969482422;45.19499969482422;42.480003356933594;41.47500038146973;42.36000061035156;45.060001373291016;39.380001068115234;39.380001068115234;41.65999984741211;42.89000129699707;44.42500114440918;47.40999984741211;41.400001525878906 False 20.0 20.0 0.0 0.1592693328857422 0.4172401428222656 2.4 0.2381 0.1889 10.0 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.03 1.97 1662.0 2.191226232930392 57.61989170377435 55.7549991607666 2.4 2.4 3RHC True 0.0491999999999999 False True 3RHC_GSH_E 3rhc 2011-04-11 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.4 3rhc__1__1.A_1.B__1.C_1.D_1.E 3rhc 1 artifact 52 30 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.C;1.D;1.E A;A;B 2;3;2 3rhc__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -18.765249999999998;-12.197750000000001;-0.2943 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 20 13 1.A_28_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_30_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_31_type:hydrophobic_contacts;1.B_73_type:hydrophobic_contacts;1.B_26_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.A;1.B A;B 1;1 113;113 CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0;CATH__3.40.30.10,SCOP2B__8075864,Pfam__PF00462,UniProt__Q8GWS0 1.G;1.D B;A 4;3 1.B_62_56;1.B_31_25;1.B_87_81;1.B_74_68;1.B_73_67;1.B_88_82;1.B_26_20;1.A_28_25;1.A_30_27 1.A_27_24;1.A_28_25;1.A_29_26;1.A_30_27;1.A_31_28;1.B_26_20;1.B_28_22;1.B_29_23;1.B_31_25;1.B_62_56;1.B_71_65;1.B_72_66;1.B_73_67;1.B_74_68;1.B_75_69;1.B_85_79;1.B_86_80;1.B_87_81;1.B_88_82;1.B_89_83 14.0 3.13 18.0 1.94 23.0 ['O11,C1,CA1,N1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '3406', '3314'] ['129.50', '100.58', '101.82'] ['59.74', '53.00', '52.83'] ['0.18', '0.02', '0.18'] ['3.64', '3.08', '3.32'] ['178.14', '-9.44', '171.80'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.68', '8.98'] ['1.40', '1.41'] ['O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,O31'] ['7200', '29', '2669', '34', '366', '1637', '34', '9832'] ['124.09', '113.84', '122.02', '111.28', '116.54', '122.99', '114.19', '123.30'] ['2.27', '2.33', '1.83', '1.43', '2.02', '2.15', '1.12', '2.49'] ['0.00', '0.96', '0.00', '6.63', '0.17', '0.02', '0.61', '0.00'] ['-2.53', '-2.17', '-2.16', '-6.33', '2.01', '-2.13', '-2.22', '-2.75'] ['118.34', '108.78', '118.07', '102.26', '120.59', '118.42', '111.70', '116.45'] Pass GSH -50893 0 4Z9N__G__GSH 0.965 0.07 15.61 1.0 20.0 1.0 A 401.0 G 2.0 . True 0.076;0.066;0.081;0.112;0.084;0.072;0.059;0.062;0.085;0.068;0.061;0.092;0.098;0.103;0.107;0.076;0.068;0.086;0.08;0.103;0.085;0.127;0.074;0.046;0.084;0.066;0.06;0.058;0.076;0.073;0.069;0.064;0.059;0.061;0.106;0.11;0.06;0.056;0.093;0.094;0.055;0.061;0.054;0.049;0.066;0.048;0.05;0.044;0.065;0.056;0.104;0.07;0.109;0.077;0.107;0.105 -0.47;-0.623;-0.235;0.439;-0.348;-0.513;-0.685;-0.64;-0.322;-0.587;-0.64;-0.598;-0.432;-0.213;0.468;-0.662;-0.587;-0.126;-0.257;0.506;-0.148;0.186;-0.529;-1.134;-0.261;-0.799;-0.662;-0.615;-0.343;-0.409;-0.496;-0.932;-0.748;-0.821;-0.314;-0.316;-0.995;-1.05;0.081;-0.123;-0.913;-0.67;-0.822;-0.948;-0.581;-0.927;-1.238;-0.889;-0.757;-0.773;-0.41;-0.844;0.315;-0.373;0.342;nan 0.974;0.984;0.958;0.965;0.952;0.964;0.969;0.971;0.952;0.958;0.98;0.961;0.943;0.967;0.975;0.97;0.971;0.979;0.991;0.968;0.975;0.986;0.986;0.987;0.963;0.973;0.987;0.984;0.952;0.97;0.973;0.982;0.976;0.966;0.907;0.97;0.976;0.965;0.962;0.964;0.975;0.981;0.981;0.985;0.971;0.988;0.983;0.984;0.966;0.984;0.978;0.976;0.978;0.983;0.986;0.922 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.78;14.32;14.64;15.65;14.14;13.51;16.45;16.24;14.87;17.35;19.06;17.19;17.11;17.79;15.35;19.2;21.7;19.52;20.95;21.3;22.24;21.65;19.64;20.42;21.17;21.73;16.98;15.95;15.85;17.03;14.5;14.31;17.9;15.59;16.22;14.11;12.48;13.42;14.71;18.57;21.46;18.29;18.01;14.88;13.49;14.28;15.71;15.83;16.77;13.71;20.46;17.95;20.08;18.87;19.7;20.66;21.08;20.12;19.97;18.31;17.97;20.55;20.18;17.81;21.48;19.27;18.56;17.65;17.87;20.29;25.86;23.63;26.38;16.98;16.37;17.66;17.42;17.05;18.67;21.38;24.77;26.37;24.89;21.43;25.52;18.85;19.43;33.23;35.6;38.12;40.56;30.63;17.75;15.53;22.06;17.59;13.7;13.75;13.22;16.62;14.77;11.92;15.56;17.72;16.85;17.1;18.94;17.36;18.26;14.76;20.58;14.48;17.64;18.02;12.01;12.41;13.94;15.36;11.9;12.69;15.04;15.79;15.84;11.13;18.53;11.14;8.87;11.56;12.42;11.57;13.08;13.84;12.23;10.3;9.86;13.85;12.29;10.74;12.11;10.75;11.25;10.97;11.14;11.4;13.71;11.94;12.27;9.65;11.07;11.45;12.05;10.16;9.99;14.29;9.99;11.2;10.74;13.4;15.35;14.65;14.19;11.13;11.18;12.12;12.37;11.94;13.92;11.81;15.96;14.74;15.42;15.7;13.65;14.98;12.38;12.1;13.81;10.9;17.62;11.43;12.25;11.29;10.54;9.85;11.37;12.49;12.45;10.71;11.03;12.88;12.92;10.84;12.43;12.21;15.5;10.87;17.36;14.83;17.0;17.69;15.77;18.29;17.54;16.46;19.57;18.18;16.01;19.54;21.64;20.27;17.77;23.22;19.43;19.57;17.66;18.78;23.24;18.08;19.58;18.7;17.28;15.61;14.46;15.61;15.72;16.35;18.9;16.62;16.56;16.06;14.5;14.84;16.63;15.7;18.45;13.94;13.22;13.07;13.94;12.54;14.0;11.97;15.12;14.37;14.83;20.17;15.75;24.93;26.98;26.89;28.3;14.07;14.91;15.97;13.89;12.82;15.13;14.9;14.26;20.54;22.74;21.77;21.03;20.69;22.08;21.96;30.35;21.97;32.7;28.62;27.51;27.49;30.76;35.96;32.38;38.6;50.06;48.82;58.97;24.39;28.52;29.16;24.48;32.46;36.09;42.04;45.42;48.39;21.02;19.02;19.59;19.33;17.93;16.06;21.6;17.42;24.69;28.05;26.37;23.54;29.31;22.36;21.82;21.05;19.09;18.42;21.47;20.27;18.46;20.33;21.67;25.16;21.91;23.3;13.21;11.79;15.56;14.21;15.33;18.18;15.06;18.64;15.04;18.24;17.53;16.29;13.21;13.4;12.67;15.38;15.9;12.28;14.47;12.25;10.84;12.32;12.91;14.2;14.93;13.39;11.72;15.06;13.21;11.84;11.8;12.38;12.31;13.42;13.61;11.13;12.14;13.05;13.43;13.59;12.45;12.39;13.86;13.41;10.72;12.83;11.43;11.75;13.47;13.27;12.52;10.07;13.43;11.73;13.13;15.15;15.62;17.15;13.49;12.89;16.29;18.29;15.39;17.74;17.03;11.31;13.09;13.05;11.21;10.38;12.55;14.38;13.61;10.58;11.43;14.2;15.31;13.09;12.31;14.35;8.6;9.75;10.77;9.95;13.3;12.22;13.04;16.72;14.54;10.41;9.85;9.63;11.43;10.8;11.03;11.67;6.79;8.89;11.56;10.02;9.5;9.51;11.57;9.85;12.2;14.78;12.62;11.56;12.37;10.94;10.51;23.49;24.12;30.97;32.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;6;8;9;9;6;10;10;12;12;12;9;8;8;15;8;12;9;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;7;10;10;8;12;5;4 7;8;7;4;8;11;5;7;8;8;5;5;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 7;8;7;4;8;11;5;7;8;8;5;5;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_A:VAL.25-.;4Z9N_A:ASN.26-.;4Z9N_A:THR.27-.;4Z9N_A:GLY.28-.;4Z9N_A:LEU.29-.;4Z9N_A:PHE.32-.;4Z9N_A:ALA.33-.;4Z9N_A:PRO.67-.;4Z9N_A:LEU.68-.;4Z9N_A:ASN.69-.;4Z9N_A:ALA.70-.;4Z9N_A:LYS.71-.;4Z9N_A:GLU.72-.;4Z9N_A:ARG.73-.;4Z9N_A:PHE.74-.;4Z9N_A:ARG.87-.;4Z9N_A:ASN.88-.;4Z9N_A:THR.89-.;4Z9N_A:THR.90-.;4Z9N_A:TRP.91-.;4Z9N_A:THR.92-.;4Z9N_A:ARG.95-.;4Z9N_A:ASP.110-.;4Z9N_A:GLN.112-.;4Z9N_A:VAL.137-.;4Z9N_A:GLN.138-.;4Z9N_A:ALA.139-.;4Z9N_A:GLY.140-.;4Z9N_A:THR.141-.;4Z9N_A:THR.142-.;4Z9N_A:THR.143-.;4Z9N_A:GLU.144-.;4Z9N_A:ASN.146-.;4Z9N_A:PHE.163-.;4Z9N_A:GLU.164-.;4Z9N_A:LYS.165-.;4Z9N_A:ILE.166-.;4Z9N_A:GLU.167-.;4Z9N_A:ALA.169-.;4Z9N_A:ASN.170-.;4Z9N_A:TYR.181-.;4Z9N_A:THR.182-.;4Z9N_A:THR.183-.;4Z9N_A:ASP.184-.;4Z9N_A:SER.186-.;4Z9N_A:SER.187-.;4Z9N_A:LEU.188-.;4Z9N_A:GLY.190-.;4Z9N_A:VAL.191-.;4Z9N_A:SER.209-.;4Z9N_A:LYS.210-.;4Z9N_A:GLU.211-.;4Z9N_A:PRO.212-.;4Z9N_A:PHE.213-.;4Z9N_A:GLY.214-.;4Z9N_I:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 12.4;12.2;16.33;12.39;12.4;11.39;12.71;15.7;15.05;13.79;15.18;16.97;19.41;15.18;20.65;14.84;15.3;18.82;18.98;22.57 12.399999618530273;12.199999809265137;16.329999923706055;12.390000343322754;12.399999618530273;11.390000343322754;12.710000038146973;15.699999809265137;15.050000190734863;13.789999961853027;15.180000305175781;16.969999313354492;19.40999984741211;15.180000305175781;20.649999618530273;14.84000015258789;15.300000190734863;18.81999969482422;18.979999542236328;22.56999969482422 12.420000076293945;13.144999980926514;13.789999961853027;13.239999771118164;14.5;13.845000267028809;13.9399995803833;15.039999961853027;15.610000610351562;15.039999961853027;15.470000267028809;16.3100004196167;15.815000057220459;15.59000015258789;15.055000305175781;17.649999618530273;17.93000030517578;19.0;18.920000076293945;19.270000457763672 False 20.0 20.0 0.0 1.0254888534545898 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_G 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__1__1.A__1.G 4z9n 1 artifact 32 20 1.A A 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.A A 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.G A 2 4z9n__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 47.8582;24.512700000000002;58.40045000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 14 32 20 1.A_27_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_184_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.A A 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.AA A 5 1.A_166_157;1.A_142_133;1.A_70_61;1.A_184_175;1.A_90_81;1.A_138_129;1.A_211_202;1.A_26_17;1.A_73_64;1.A_183_174;1.A_27_18;1.A_87_78;1.A_95_86;1.A_88_79 1.A_26_17;1.A_27_18;1.A_28_19;1.A_29_20;1.A_68_59;1.A_69_60;1.A_70_61;1.A_71_62;1.A_73_64;1.A_74_65;1.A_87_78;1.A_88_79;1.A_89_80;1.A_90_81;1.A_95_86;1.A_138_129;1.A_140_131;1.A_141_132;1.A_142_133;1.A_143_134;1.A_164_155;1.A_165_156;1.A_166_157;1.A_181_172;1.A_182_173;1.A_183_174;1.A_184_175;1.A_187_178;1.A_188_179;1.A_191_182;1.A_211_202;1.A_213_204 15.0 2.37 12.0 1.65 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'C3,CA3,N3,C2'] ['2242', '2112', '348'] ['85.69', '84.66', '37.08'] ['30.17', '30.91', '14.14'] ['0.92', '0.87', '0.18'] ['1.16', '1.42', '4.02'] ['-129.74', '51.52', '132.67'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.11', '-2.83', '5.23'] ['1.44', '1.17', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'C3,CA3,N3'] ['471', '1899', '34', '54'] ['115.83', '122.95', '111.28', '110.43'] ['1.73', '1.69', '1.43', '1.93'] ['0.00', '0.10', '0.68', '2.54'] ['2.52', '-2.87', '-2.16', '-2.73'] ['120.20', '118.10', '108.21', '105.17'] Pass GSH -50898 5 4Z9N__U__GSH 0.972 0.064 16.3 1.0 20.0 1.0 D 401.0 U 2.0 . True 0.074;0.08;0.088;0.073;0.097;0.078;0.075;0.098;0.085;0.097;0.063;0.105;0.106;0.063;0.071;0.059;0.062;0.076;0.062;0.069;0.05;0.061;0.057;0.049;0.071;0.065;0.078;0.059;0.067;0.06;0.058;0.072;0.062;0.077;0.076;0.138;0.095;0.08;0.079;0.089;0.079;0.078;0.062;0.053;0.056;0.057;0.072;0.075;0.082;0.061;0.082;0.057;0.069;0.057;0.059;0.078 -0.522;-0.373;-0.083;-0.322;-0.008;-0.345;-0.324;0.091;-0.322;-0.07;-0.595;-0.394;-0.314;-0.879;-0.541;-0.945;-0.695;-0.343;-0.648;-0.512;-0.909;-0.912;-0.814;-1.084;-0.601;-0.816;-0.257;-0.596;-0.539;-0.691;-0.735;-0.814;-0.695;-0.373;-0.756;0.122;-0.059;-0.697;-0.234;-0.213;-0.263;-0.3;-0.648;-0.881;-0.773;-0.754;-0.662;-0.283;-0.313;-0.677;-0.754;-1.035;-0.498;-0.933;-0.596;nan 0.969;0.952;0.949;0.976;0.939;0.961;0.977;0.965;0.95;0.973;0.96;0.952;0.973;0.973;0.96;0.971;0.981;0.989;0.983;0.975;0.985;0.98;0.979;0.985;0.97;0.962;0.957;0.975;0.974;0.982;0.98;0.965;0.972;0.964;0.964;0.959;0.962;0.965;0.956;0.957;0.978;0.968;0.975;0.98;0.984;0.969;0.96;0.967;0.955;0.98;0.975;0.985;0.976;0.98;0.986;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.34;19.9;20.3;20.92;20.39;20.63;21.78;20.06;20.55;21.94;22.61;19.99;19.98;21.02;18.94;22.59;24.18;24.71;26.08;24.95;24.42;24.69;23.8;27.08;23.57;25.69;22.6;21.78;24.42;21.64;20.26;20.18;21.42;18.11;21.09;21.01;21.34;19.11;18.94;21.85;23.4;21.94;21.04;22.95;22.41;21.81;22.4;22.39;24.82;20.33;23.8;21.2;21.11;22.02;25.9;27.33;25.67;20.1;21.61;21.93;18.47;22.74;21.53;18.94;20.83;23.44;24.44;21.08;22.03;26.21;28.85;26.15;34.36;19.74;19.16;19.25;17.65;22.18;19.59;24.18;24.83;27.93;24.42;28.91;37.32;38.78;42.07;23.33;24.37;22.44;20.49;32.44;32.93;35.23;42.4;28.13;18.45;17.73;17.48;17.58;16.67;16.61;16.07;15.59;14.13;13.49;14.83;17.23;17.0;20.8;21.42;19.12;18.09;17.77;18.71;15.3;17.8;17.01;16.72;15.81;14.51;16.24;16.47;17.37;17.63;18.56;18.51;17.05;18.79;13.13;12.54;15.69;14.7;12.97;14.54;16.3;15.66;11.95;13.33;13.36;11.21;15.62;14.55;12.26;10.6;12.35;11.22;12.68;12.31;11.8;14.14;10.71;10.01;11.49;12.51;8.82;9.8;10.54;9.09;11.58;10.34;11.73;12.52;14.86;14.54;10.94;10.07;11.74;12.45;9.93;13.43;9.12;11.93;12.82;13.34;13.87;12.21;14.18;11.26;13.86;13.35;12.49;12.4;11.54;13.69;13.11;11.15;14.63;17.52;14.98;16.74;11.23;13.98;14.37;15.22;12.76;11.89;15.44;13.98;14.58;15.71;16.54;17.48;15.99;14.86;17.07;13.73;18.35;18.43;15.73;14.32;17.32;19.5;22.88;20.4;21.88;16.12;17.36;18.25;16.34;18.8;16.31;17.25;15.55;16.54;13.0;11.66;11.98;14.27;14.67;14.09;17.35;12.62;14.6;16.73;14.28;15.2;13.48;14.31;15.83;14.48;14.28;13.45;13.95;12.49;13.9;14.38;15.29;17.59;17.32;18.09;27.42;36.6;37.28;44.68;11.47;13.51;14.09;15.78;14.21;18.66;17.5;18.81;17.32;19.11;20.78;17.73;23.22;23.63;24.05;26.04;25.11;28.73;25.34;20.71;26.62;26.58;26.93;30.01;30.6;31.2;30.51;31.6;22.98;28.44;26.25;24.55;37.69;38.72;45.6;49.49;57.44;23.92;23.55;25.23;23.81;23.74;21.63;24.35;20.98;26.47;30.12;26.73;28.04;35.76;24.28;27.17;28.4;24.52;22.07;27.29;25.38;26.83;27.31;27.84;29.49;27.72;28.65;21.95;21.47;19.9;19.41;22.84;20.93;19.81;25.5;21.91;21.8;20.69;22.35;18.55;17.51;23.16;17.05;16.97;17.0;17.06;18.23;16.81;16.03;16.0;16.49;18.14;19.56;16.4;16.76;18.6;17.77;15.41;14.76;15.21;15.28;16.66;19.24;19.99;19.34;17.75;18.03;17.39;17.97;21.38;22.69;20.35;20.84;18.72;23.23;24.49;22.01;19.39;18.59;20.62;19.29;21.91;22.65;23.34;24.63;22.57;23.23;27.13;25.76;22.24;23.1;22.68;12.61;13.46;15.95;14.04;17.09;13.57;12.71;10.9;10.81;11.56;10.51;11.97;10.44;12.3;10.87;11.07;11.16;11.58;11.68;14.28;14.49;16.97;13.01;19.01;11.15;10.91;11.18;12.5;10.46;11.0;11.83;11.75;13.96;14.03;13.79;12.98;13.24;13.97;14.12;16.7;15.95;16.0;14.52;13.87;15.89;14.6;21.46;22.59;22.48;23.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;6;8;9;9;6;10;10;12;12;12;9;8;8;15;8;12;9;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;7;10;10;8;12;5;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_D:VAL.25-.;4Z9N_D:ASN.26-.;4Z9N_D:THR.27-.;4Z9N_D:GLY.28-.;4Z9N_D:LEU.29-.;4Z9N_D:PHE.32-.;4Z9N_D:ALA.33-.;4Z9N_D:PRO.67-.;4Z9N_D:LEU.68-.;4Z9N_D:ASN.69-.;4Z9N_D:ALA.70-.;4Z9N_D:LYS.71-.;4Z9N_D:GLU.72-.;4Z9N_D:ARG.73-.;4Z9N_D:PHE.74-.;4Z9N_D:ARG.87-.;4Z9N_D:ASN.88-.;4Z9N_D:THR.89-.;4Z9N_D:THR.90-.;4Z9N_D:TRP.91-.;4Z9N_D:THR.92-.;4Z9N_D:ARG.95-.;4Z9N_D:ASP.110-.;4Z9N_D:GLN.112-.;4Z9N_D:VAL.137-.;4Z9N_D:GLN.138-.;4Z9N_D:ALA.139-.;4Z9N_D:GLY.140-.;4Z9N_D:THR.141-.;4Z9N_D:THR.142-.;4Z9N_D:THR.143-.;4Z9N_D:GLU.144-.;4Z9N_D:ASN.146-.;4Z9N_D:PHE.163-.;4Z9N_D:GLU.164-.;4Z9N_D:LYS.165-.;4Z9N_D:ILE.166-.;4Z9N_D:GLU.167-.;4Z9N_D:ALA.169-.;4Z9N_D:ASN.170-.;4Z9N_D:TYR.181-.;4Z9N_D:THR.182-.;4Z9N_D:THR.183-.;4Z9N_D:ASP.184-.;4Z9N_D:SER.186-.;4Z9N_D:SER.187-.;4Z9N_D:LEU.188-.;4Z9N_D:GLY.190-.;4Z9N_D:VAL.191-.;4Z9N_D:SER.209-.;4Z9N_D:LYS.210-.;4Z9N_D:GLU.211-.;4Z9N_D:PRO.212-.;4Z9N_D:PHE.213-.;4Z9N_D:GLY.214-.;4Z9N_V:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False U . 2.0 20.0 20.0 0.0 False 12.03;10.27;12.1;15.66;11.89;9.38;10.87;16.59;17.25;15.97;18.95;16.6;16.8;18.47;23.59;16.84;20.58;19.23;23.49;19.53 12.029999732971191;10.269999504089355;12.100000381469727;15.660000801086426;11.890000343322754;9.380000114440918;10.869999885559082;16.59000015258789;17.25;15.969999313354492;18.94999885559082;16.600000381469727;16.799999237060547;18.469999313354492;23.59000015258789;16.84000015258789;20.579999923706055;19.23000144958496;23.489999771118164;19.530000686645508 14.279999732971191;14.510000228881836;14.575000286102295;14.730000019073486;14.5;15.550000190734863;15.660000801086426;16.155000686645508;16.565000534057617;16.799999237060547;17.35999870300293;18.94999885559082;19.05500030517578;18.720001220703125;19.34000015258789;20.5649995803833;21.515000343322754;21.70500087738037;22.385000228881836;21.050000190734863 False 20.0 20.0 0.0 1.005032300949097 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_U 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__1__1.D__1.U 4z9n 1 artifact 32 21 1.D D 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.D D 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.U D 2 4z9n__1__1.U 1 U GSH SMALLMOLECULE cofactor 11 74.24995;12.434650000000001;26.350099999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 14 32 21 1.D_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.D_138_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.D_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.D_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_184_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.D D 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.DA D 5 1.D_183_175;1.D_27_19;1.D_211_203;1.D_184_176;1.D_166_158;1.D_88_80;1.D_90_82;1.D_138_130;1.D_142_134;1.D_95_87;1.D_26_18;1.D_70_62;1.D_87_79;1.D_73_65 1.D_26_18;1.D_27_19;1.D_28_20;1.D_29_21;1.D_68_60;1.D_69_61;1.D_70_62;1.D_71_63;1.D_73_65;1.D_74_66;1.D_87_79;1.D_88_80;1.D_89_81;1.D_90_82;1.D_95_87;1.D_138_130;1.D_140_132;1.D_141_133;1.D_142_134;1.D_143_135;1.D_164_156;1.D_165_157;1.D_166_158;1.D_181_173;1.D_182_174;1.D_183_175;1.D_184_176;1.D_187_179;1.D_188_180;1.D_191_183;1.D_211_203;1.D_213_205 15.0 2.29 12.0 1.41 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['2242', '2112'] ['79.83', '79.50'] ['29.75', '30.52'] ['0.17', '0.16'] ['1.56', '1.94'] ['-123.66', '56.88'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.04', '-2.02', '5.31'] ['1.44', '1.19', '1.45'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['0.85'] ['-2.12'] ['108.89'] Pass GSH -50900 7 4Z9N__L__GSH 0.98 0.061 12.12 1.0 20.0 1.0 B 401.0 L 2.0 . True 0.061;0.061;0.075;0.066;0.07;0.065;0.048;0.057;0.065;0.064;0.087;0.075;0.063;0.073;0.055;0.055;0.055;0.059;0.101;0.06;0.071;0.052;0.059;0.062;0.056;0.048;0.065;0.058;0.068;0.051;0.097;0.06;0.084;0.064;0.093;0.071;0.064;0.056;0.093;0.062;0.066;0.043;0.053;0.052;0.052;0.067;0.106;0.078;0.047;0.098;0.063;0.072;0.063;0.046;0.088 -0.862;-0.713;-0.365;-0.459;-0.715;-0.709;-0.932;-0.742;-0.846;-0.572;-0.676;-0.77;-0.879;-0.485;-1.012;-0.82;-0.8;-0.713;0.446;-0.691;-0.745;-0.898;-0.916;-0.836;-0.966;-0.932;-0.479;-0.735;-0.517;-0.887;-0.446;-0.73;-0.176;-0.932;-0.582;-0.701;-0.932;-0.752;-0.141;-0.724;-0.561;-1.061;-0.881;-0.85;-0.85;-0.793;0.322;-0.418;-0.946;-0.504;-0.947;-0.437;-0.765;-0.85;nan 0.98;0.978;0.956;0.967;0.963;0.967;0.983;0.981;0.976;0.972;0.964;0.969;0.977;0.971;0.982;0.988;0.99;0.979;0.971;0.987;0.979;0.985;0.979;0.975;0.976;0.982;0.986;0.984;0.988;0.986;0.955;0.971;0.966;0.966;0.968;0.968;0.962;0.98;0.974;0.982;0.979;0.99;0.98;0.978;0.981;0.965;0.981;0.977;0.988;0.979;0.98;0.983;0.982;0.988;0.928 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.36;11.14;11.41;11.96;12.31;13.89;13.99;11.18;13.45;14.59;13.7;11.34;11.27;12.25;11.61;13.54;14.71;15.76;17.94;15.43;15.67;18.13;16.48;15.21;16.12;14.99;13.82;14.39;14.46;13.91;12.55;13.94;15.88;19.0;11.83;10.8;15.39;14.05;12.07;16.09;16.4;13.04;17.11;16.4;17.74;11.68;13.78;14.53;15.42;11.48;15.27;14.32;13.84;14.65;15.16;18.44;17.6;12.69;12.23;11.48;12.4;11.71;13.18;14.3;13.67;13.08;13.76;10.01;13.03;13.78;11.18;12.99;15.2;19.45;15.65;23.95;33.62;36.79;35.14;13.86;16.3;15.37;15.54;22.06;25.71;28.45;36.08;20.25;11.45;10.45;11.98;11.05;11.18;12.21;11.98;10.17;11.37;10.24;10.25;12.44;10.89;12.96;14.19;11.55;12.56;12.43;12.23;13.24;13.97;13.06;9.93;8.71;8.64;9.8;8.81;9.47;12.88;9.1;14.39;9.72;12.69;8.13;8.89;12.19;9.07;10.11;12.76;12.51;11.32;8.37;8.9;8.41;9.06;9.46;9.45;8.13;8.8;6.04;6.8;8.65;8.69;10.25;7.26;8.32;7.99;8.06;9.18;7.58;7.29;10.24;9.85;9.49;10.78;9.08;12.47;11.92;14.44;8.86;7.97;9.18;10.59;9.4;9.43;10.4;11.41;11.01;11.02;12.75;9.86;11.01;11.09;11.16;10.73;7.54;9.22;8.86;8.48;10.92;9.41;9.41;9.81;10.34;8.21;10.95;9.12;8.5;10.98;9.35;8.79;11.38;13.14;10.27;10.04;11.24;13.68;14.11;10.71;13.28;10.81;10.67;10.45;9.86;11.18;10.31;14.83;17.6;12.21;15.28;10.79;9.92;11.99;11.97;15.56;12.84;11.59;12.04;12.47;12.14;8.64;12.45;11.06;7.83;11.89;8.6;10.23;11.3;10.17;10.22;9.8;8.92;6.35;8.04;9.2;9.99;10.81;10.44;10.69;11.06;8.53;10.97;10.6;14.83;15.17;30.49;33.63;38.99;36.12;8.17;10.46;10.46;12.34;9.56;13.53;15.33;13.89;13.03;13.56;12.05;12.29;16.77;20.15;24.14;16.24;26.67;17.37;22.23;13.29;13.49;18.65;18.8;16.52;22.9;26.11;27.77;25.56;16.19;17.77;16.96;17.98;18.95;22.84;33.89;44.47;48.22;12.5;15.38;17.89;13.45;14.74;14.07;19.78;18.63;18.02;18.86;20.15;16.96;20.46;15.25;14.4;17.1;16.33;15.89;15.25;16.74;19.98;18.0;19.52;18.25;17.71;20.21;12.05;11.3;13.05;12.41;11.92;11.97;12.51;16.43;13.37;15.31;15.13;12.04;9.93;13.73;10.16;10.38;13.07;11.43;9.06;9.83;11.56;10.36;10.28;9.76;10.84;8.68;8.61;10.25;8.55;10.38;9.99;7.76;10.32;10.3;10.11;10.04;13.49;13.66;10.62;11.64;12.78;11.93;10.05;12.16;10.1;10.92;11.15;12.48;15.1;12.61;12.3;11.61;13.05;13.56;15.45;18.59;17.43;18.38;13.84;14.4;17.08;18.37;15.6;17.58;16.08;11.64;12.01;10.02;9.5;10.93;9.1;7.93;8.01;7.35;8.94;10.42;9.84;10.61;9.74;9.93;7.08;7.91;9.2;9.63;6.57;8.74;11.52;10.66;12.13;7.4;6.76;9.42;9.65;6.77;6.27;6.47;6.36;6.15;8.68;9.0;9.04;9.77;9.73;10.08;11.0;8.48;11.61;7.97;7.5;9.58;10.86;23.68;22.33;23.93;24.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;6;8;9;6;10;10;12;12;12;9;8;8;15;8;12;9;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;7;10;10;8;12;5;4 7;8;7;4;8;11;5;7;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 7;8;7;4;8;11;5;7;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_B:VAL.25-.;4Z9N_B:ASN.26-.;4Z9N_B:THR.27-.;4Z9N_B:GLY.28-.;4Z9N_B:LEU.29-.;4Z9N_B:PHE.32-.;4Z9N_B:ALA.33-.;4Z9N_B:PRO.67-.;4Z9N_B:LEU.68-.;4Z9N_B:ALA.70-.;4Z9N_B:LYS.71-.;4Z9N_B:GLU.72-.;4Z9N_B:ARG.73-.;4Z9N_B:PHE.74-.;4Z9N_B:ARG.87-.;4Z9N_B:ASN.88-.;4Z9N_B:THR.89-.;4Z9N_B:THR.90-.;4Z9N_B:TRP.91-.;4Z9N_B:THR.92-.;4Z9N_B:ARG.95-.;4Z9N_B:ASP.110-.;4Z9N_B:GLN.112-.;4Z9N_B:VAL.137-.;4Z9N_B:GLN.138-.;4Z9N_B:ALA.139-.;4Z9N_B:GLY.140-.;4Z9N_B:THR.141-.;4Z9N_B:THR.142-.;4Z9N_B:THR.143-.;4Z9N_B:GLU.144-.;4Z9N_B:ASN.146-.;4Z9N_B:PHE.163-.;4Z9N_B:GLU.164-.;4Z9N_B:LYS.165-.;4Z9N_B:ILE.166-.;4Z9N_B:GLU.167-.;4Z9N_B:ALA.169-.;4Z9N_B:ASN.170-.;4Z9N_B:TYR.181-.;4Z9N_B:THR.182-.;4Z9N_B:THR.183-.;4Z9N_B:ASP.184-.;4Z9N_B:SER.186-.;4Z9N_B:SER.187-.;4Z9N_B:LEU.188-.;4Z9N_B:GLY.190-.;4Z9N_B:VAL.191-.;4Z9N_B:SER.209-.;4Z9N_B:LYS.210-.;4Z9N_B:GLU.211-.;4Z9N_B:PRO.212-.;4Z9N_B:PHE.213-.;4Z9N_B:GLY.214-.;4Z9N_N:EDO..-. 0.0 0.0 1.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 10.13;9.44;8.91;9.69;8.24;6.76;11.36;13.82;12.81;10.12;13.66;13.09;10.85;17.31;18.69;11.86;11.57;14.22;15.24;14.64 10.130000114440918;9.4399995803833;8.90999984741211;9.690000534057617;8.239999771118164;6.759999752044678;11.360000610351562;13.820000648498535;12.8100004196167;10.120000839233398;13.660000801086426;13.09000015258789;10.850000381469727;17.309999465942383;18.690000534057617;11.860000610351562;11.569999694824219;14.220000267028809;15.239999771118164;14.640000343322754 9.805000305175781;10.195000171661377;10.25;10.675000667572021;10.130000114440918;10.3100004196167;10.340000629425049;10.900000095367432;11.365000247955322;11.264999866485596;11.860000610351562;12.505000114440918;12.279999732971191;11.969999313354492;12.510000228881836;13.820000648498535;14.390000343322754;14.429999828338623;14.739999771118164;13.769999980926514 False 20.0 20.0 0.0 1.0251564979553225 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_L 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__2__1.B__1.L 4z9n 2 artifact 31 22 1.B B 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.B B 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.L B 2 4z9n__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 121.80715000000001;50.893350000000005;26.46015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 15 31 22 1.B_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_138_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_184_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.B B 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.BA B 5 1.B_166_161;1.B_142_137;1.B_70_65;1.B_184_179;1.B_90_85;1.B_138_133;1.B_211_206;1.B_26_21;1.B_73_68;1.B_183_178;1.B_27_22;1.B_87_82;1.B_69_64;1.B_95_90;1.B_88_83 1.B_26_21;1.B_27_22;1.B_28_23;1.B_29_24;1.B_68_63;1.B_69_64;1.B_70_65;1.B_71_66;1.B_73_68;1.B_74_69;1.B_87_82;1.B_88_83;1.B_89_84;1.B_90_85;1.B_95_90;1.B_138_133;1.B_140_135;1.B_141_136;1.B_142_137;1.B_143_138;1.B_164_159;1.B_165_160;1.B_166_161;1.B_181_176;1.B_183_178;1.B_184_179;1.B_187_182;1.B_188_183;1.B_191_186;1.B_211_206;1.B_213_208 15.0 2.15 12.0 1.77 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['2242', '2112'] ['82.43', '83.20'] ['29.96', '30.82'] ['0.13', '0.16'] ['1.34', '1.52'] ['-126.37', '53.03'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.03', '4.71', '5.11'] ['1.19', '1.44', '1.44'] ['CG1,CB1,CA1', 'CA2,N2,CD1', 'CA2,CB2,SG2'] ['29', '746', '34'] ['113.84', '121.65', '114.19'] ['2.33', '2.57', '1.12'] ['0.78', '0.01', '1.73'] ['-2.09', '-2.30', '-4.30'] ['108.96', '115.72', '109.36'] Pass GSH -50905 12 4Z9N__W__GSH 0.974 0.061 16.27 1.0 20.0 1.0 E 401.0 W 2.0 . True 0.055;0.057;0.07;0.057;0.072;0.072;0.076;0.054;0.08;0.05;0.084;0.177;0.11;0.082;0.133;0.067;0.061;0.065;0.092;0.109;0.115;0.129;0.077;0.047;0.072;0.086;0.072;0.12;0.06;0.073;0.059;0.059;0.09;0.085;0.069;0.119;0.081;0.086;0.09;0.062;0.105;0.069;0.055;0.056;0.076;0.055;0.053;0.064;0.06;0.101;0.066;0.116;0.071;0.113;0.069;0.104;0.098 -1.018;-0.784;-0.474;-0.635;-0.662;-0.513;-0.302;-0.803;-0.453;-0.909;-0.122;0.732;-0.255;-0.562;1.196;-0.812;-0.713;-0.583;0.004;0.686;0.504;0.22;-0.478;-0.83;-0.698;-0.209;-0.698;0.689;-0.576;-0.409;-0.713;-0.713;-0.549;-0.284;-0.597;-0.122;-0.77;-0.299;-0.549;-0.617;0.073;-0.534;-0.8;-0.778;-0.495;-0.792;-0.831;-0.872;-0.576;0.183;-0.581;-0.222;-0.829;0.396;-0.597;0.283;nan 0.982;0.973;0.982;0.979;0.96;0.954;0.976;0.982;0.977;0.98;0.955;0.881;0.937;0.967;0.966;0.975;0.986;0.979;0.987;0.971;0.986;0.965;0.986;0.989;0.969;0.947;0.96;0.949;0.98;0.957;0.979;0.977;0.97;0.946;0.963;0.916;0.935;0.954;0.953;0.975;0.975;0.977;0.986;0.974;0.965;0.983;0.985;0.972;0.982;0.968;0.977;0.973;0.974;0.982;0.976;0.987;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.96;12.73;13.87;15.42;12.73;12.22;16.35;13.61;14.77;17.23;19.24;15.04;14.21;14.68;14.82;15.61;19.13;19.75;20.23;21.11;19.22;20.41;19.41;20.83;18.36;19.01;16.78;16.5;15.48;15.67;16.16;15.28;17.28;14.69;13.14;12.09;17.52;13.07;11.96;14.03;20.16;16.4;18.71;18.04;13.76;15.87;15.38;16.09;15.45;13.66;17.11;17.36;18.78;18.92;18.19;19.98;22.22;17.67;17.44;18.59;17.03;16.04;16.42;17.18;20.24;18.8;17.69;19.74;19.1;23.39;24.56;23.39;25.3;19.19;15.71;22.17;20.26;19.33;19.75;23.78;26.61;30.8;25.38;38.63;50.63;59.58;64.53;23.41;22.13;21.66;20.36;31.37;34.56;32.56;37.12;24.29;16.23;15.18;18.74;19.3;15.03;17.14;16.92;16.45;17.49;12.98;13.71;17.66;17.08;21.8;21.73;17.23;17.23;14.34;19.38;15.14;18.99;16.14;11.92;10.68;12.28;13.98;13.84;13.66;15.23;16.6;14.35;13.7;16.16;10.54;11.13;13.17;12.15;12.73;13.38;13.3;12.6;12.42;11.66;9.89;11.08;9.71;12.34;10.16;11.46;12.2;10.17;11.1;12.85;12.19;12.96;9.39;12.08;13.1;12.74;8.53;9.68;9.95;10.11;9.82;9.12;9.97;11.91;11.69;10.29;12.41;14.22;13.05;12.05;14.99;14.52;16.23;14.27;16.55;15.55;17.37;14.55;15.64;14.91;15.66;16.29;13.8;13.09;10.72;12.49;11.82;12.89;11.99;14.88;13.12;13.37;11.43;11.49;12.33;13.79;12.92;13.82;14.98;15.6;15.66;15.35;15.82;20.61;15.07;21.2;23.83;19.86;20.79;20.37;21.25;19.74;18.61;19.31;20.91;19.39;17.08;21.06;20.89;19.39;21.19;23.85;19.22;22.65;20.89;23.72;20.14;17.63;20.41;20.73;17.29;14.9;15.02;15.99;16.14;16.48;16.55;15.48;15.2;15.45;15.66;14.98;13.26;13.08;14.57;18.78;16.37;18.72;18.0;17.49;15.35;16.86;18.2;19.96;20.6;21.11;21.37;27.16;27.49;30.35;17.73;21.01;21.88;20.2;16.54;19.04;20.07;16.53;24.69;26.05;26.34;22.55;24.62;25.64;26.89;23.42;26.01;32.92;31.05;28.72;31.07;31.61;32.47;42.4;50.12;57.1;59.11;60.22;28.37;26.59;24.94;26.25;32.23;22.63;23.15;22.01;24.12;20.79;19.03;22.53;21.51;22.36;23.58;25.39;23.8;28.78;21.37;22.63;22.59;22.84;19.5;20.54;22.93;22.28;22.86;20.28;21.27;22.82;21.67;21.12;21.12;20.39;21.28;22.17;20.01;18.96;19.74;18.09;18.42;18.26;18.03;19.02;19.79;18.42;16.22;22.68;19.26;21.9;17.86;14.28;13.69;14.5;14.59;15.28;14.73;13.21;13.06;14.07;13.69;11.82;12.46;13.3;14.71;13.89;12.17;12.42;13.77;15.68;17.3;12.53;13.87;14.73;15.87;12.42;12.61;14.53;15.68;20.06;18.8;17.01;15.72;16.91;16.49;18.57;17.23;17.93;20.59;16.84;17.12;21.51;20.85;16.64;20.64;16.82;18.0;14.6;16.06;13.84;15.2;16.17;13.09;13.48;12.01;14.05;14.61;15.37;16.72;15.6;17.27;10.85;11.59;9.64;11.05;10.63;17.0;16.39;17.33;16.05;9.39;8.8;9.28;12.41;9.58;13.25;10.92;8.31;9.92;12.7;11.43;11.79;10.84;9.8;14.35;13.73;14.96;15.5;12.4;11.91;13.33;12.55;28.29;29.82;30.62;30.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;6;8;9;9;6;10;10;12;12;12;9;8;8;15;8;12;9;5;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;7;10;10;8;12;5;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;4;9;7;9;5;4;7;7;7;9;8;11;9;5;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;4;9;7;9;5;4;7;7;7;9;8;11;9;5;8;5;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_E:VAL.25-.;4Z9N_E:ASN.26-.;4Z9N_E:THR.27-.;4Z9N_E:GLY.28-.;4Z9N_E:LEU.29-.;4Z9N_E:PHE.32-.;4Z9N_E:ALA.33-.;4Z9N_E:PRO.67-.;4Z9N_E:LEU.68-.;4Z9N_E:ASN.69-.;4Z9N_E:ALA.70-.;4Z9N_E:LYS.71-.;4Z9N_E:GLU.72-.;4Z9N_E:ARG.73-.;4Z9N_E:PHE.74-.;4Z9N_E:ARG.87-.;4Z9N_E:ASN.88-.;4Z9N_E:THR.89-.;4Z9N_E:THR.90-.;4Z9N_E:TRP.91-.;4Z9N_E:THR.92-.;4Z9N_E:ARG.95-.;4Z9N_E:ASP.110-.;4Z9N_E:GLY.111-.;4Z9N_E:GLN.112-.;4Z9N_E:VAL.137-.;4Z9N_E:GLN.138-.;4Z9N_E:ALA.139-.;4Z9N_E:GLY.140-.;4Z9N_E:THR.141-.;4Z9N_E:THR.142-.;4Z9N_E:THR.143-.;4Z9N_E:GLU.144-.;4Z9N_E:ASN.146-.;4Z9N_E:PHE.163-.;4Z9N_E:GLU.164-.;4Z9N_E:LYS.165-.;4Z9N_E:ILE.166-.;4Z9N_E:GLU.167-.;4Z9N_E:ALA.169-.;4Z9N_E:ASN.170-.;4Z9N_E:TYR.181-.;4Z9N_E:THR.182-.;4Z9N_E:THR.183-.;4Z9N_E:ASP.184-.;4Z9N_E:SER.186-.;4Z9N_E:SER.187-.;4Z9N_E:LEU.188-.;4Z9N_E:GLY.190-.;4Z9N_E:VAL.191-.;4Z9N_E:SER.209-.;4Z9N_E:LYS.210-.;4Z9N_E:GLU.211-.;4Z9N_E:PRO.212-.;4Z9N_E:PHE.213-.;4Z9N_E:GLY.214-.;4Z9N_X:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False W . 2.0 20.0 20.0 0.0 False 10.1;14.95;14.49;12.21;13.96;11.88;10.05;14.32;14.03;15.65;18.7;19.78;16.37;15.73;20.98;16.43;16.98;21.6;18.91;28.2 10.100000381469727;14.949999809265137;14.489999771118164;12.210000038146973;13.960000038146973;11.880000114440918;10.050000190734863;14.320000648498535;14.029999732971191;15.65000057220459;18.700000762939453;19.780000686645508;16.369998931884766;15.729999542236328;20.979999542236328;16.43000030517578;16.979999542236328;21.600000381469727;18.90999984741211;28.200000762939453 13.704999923706055;14.33500051498413;14.899999618530273;14.350000381469727;15.394999980926514;14.71999979019165;14.700000286102295;15.039999961853027;15.71999979019165;15.25499963760376;16.15999984741211;16.479999542236328;15.710000038146973;16.479999542236328;16.019999980926514;18.309999465942383;18.645000457763672;19.130001068115234;19.359999656677246;19.220001220703125 False 20.0 20.0 0.0 1.0145905017852783 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_W 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__2__1.E__1.W 4z9n 2 artifact 32 20 1.E E 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.E E 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.W E 2 4z9n__2__1.W 1 W GSH SMALLMOLECULE cofactor 11 95.05109999999999;60.962799999999994;58.8713 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 14 32 20 1.E_27_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.E_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.E_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.E_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.E_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.E_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.E_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.E_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_184_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.E_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.E E 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.EA E 5 1.E_183_174;1.E_27_18;1.E_211_202;1.E_184_175;1.E_166_157;1.E_88_79;1.E_90_81;1.E_138_129;1.E_142_133;1.E_95_86;1.E_26_17;1.E_70_61;1.E_87_78;1.E_73_64 1.E_26_17;1.E_27_18;1.E_28_19;1.E_29_20;1.E_68_59;1.E_69_60;1.E_70_61;1.E_71_62;1.E_73_64;1.E_74_65;1.E_87_78;1.E_88_79;1.E_89_80;1.E_90_81;1.E_95_86;1.E_138_129;1.E_140_131;1.E_141_132;1.E_142_133;1.E_143_134;1.E_164_155;1.E_165_156;1.E_166_157;1.E_181_172;1.E_182_173;1.E_183_174;1.E_184_175;1.E_187_178;1.E_188_179;1.E_191_182;1.E_211_202;1.E_213_204 15.0 2.15 12.0 1.31 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'C3,CA3,N3,C2'] ['2242', '2112', '348'] ['83.45', '83.13', '37.70'] ['30.02', '30.82', '14.42'] ['0.24', '0.13', '1.12'] ['1.20', '1.52', '3.45'] ['-127.43', '53.10', '134.04'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.87', '4.95'] ['1.44', '1.44'] Pass GSH -50907 14 4Z9N__Q__GSH 0.974 0.067 15.41 1.0 20.0 1.0 C 401.0 Q 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;6;8;9;9;6;10;10;12;12;12;9;8;8;15;8;12;9;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;10;10;8;12;5;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;9;5;8;12;7;7;8;6;6;8;4;7;9;9;7;11;4;4 7;8;7;4;8;11;5;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;9;8;9;5;8;12;7;7;8;6;6;8;4;7;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_C:VAL.25-.;4Z9N_C:ASN.26-.;4Z9N_C:THR.27-.;4Z9N_C:GLY.28-.;4Z9N_C:LEU.29-.;4Z9N_C:PHE.32-.;4Z9N_C:ALA.33-.;4Z9N_C:PRO.67-.;4Z9N_C:LEU.68-.;4Z9N_C:ASN.69-.;4Z9N_C:ALA.70-.;4Z9N_C:LYS.71-.;4Z9N_C:GLU.72-.;4Z9N_C:ARG.73-.;4Z9N_C:PHE.74-.;4Z9N_C:ARG.87-.;4Z9N_C:ASN.88-.;4Z9N_C:THR.89-.;4Z9N_C:THR.90-.;4Z9N_C:TRP.91-.;4Z9N_C:THR.92-.;4Z9N_C:ARG.95-.;4Z9N_C:ASP.110-.;4Z9N_C:GLN.112-.;4Z9N_C:VAL.137-.;4Z9N_C:GLN.138-.;4Z9N_C:ALA.139-.;4Z9N_C:GLY.140-.;4Z9N_C:THR.141-.;4Z9N_C:THR.142-.;4Z9N_C:THR.143-.;4Z9N_C:GLU.144-.;4Z9N_C:ASN.146-.;4Z9N_C:PHE.163-.;4Z9N_C:GLU.164-.;4Z9N_C:LYS.165-.;4Z9N_C:ILE.166-.;4Z9N_C:GLU.167-.;4Z9N_C:ALA.169-.;4Z9N_C:ASN.170-.;4Z9N_C:TYR.181-.;4Z9N_C:THR.182-.;4Z9N_C:THR.183-.;4Z9N_C:ASP.184-.;4Z9N_C:SER.186-.;4Z9N_C:SER.187-.;4Z9N_C:LEU.188-.;4Z9N_C:GLY.190-.;4Z9N_C:VAL.191-.;4Z9N_C:LYS.210-.;4Z9N_C:GLU.211-.;4Z9N_C:PRO.212-.;4Z9N_C:PHE.213-.;4Z9N_C:GLY.214-.;4Z9N_S:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 10.44;10.78;11.13;11.35;13.79;11.82;16.37;19.81;16.69;14.74;14.86;19.9;16.67;13.56;20.54;18.26;14.33;16.3;14.98;21.85 10.4399995803833;10.779999732971191;11.130000114440918;11.350000381469727;13.789999961853027;11.820000648498535;16.369998931884766;19.809999465942383;16.690000534057617;14.739999771118164;14.860000610351562;19.899999618530273;16.670000076293945;13.5600004196167;20.540000915527344;18.260000228881836;14.329999923706055;16.299999237060547;14.979999542236328;21.849998474121094 13.150000095367432;13.304999828338623;13.690000534057617;13.690000534057617;14.099999904632568;13.690000534057617;14.130000114440918;14.699999809265137;15.264999866485596;14.449999809265137;14.890000343322754;15.62000036239624;16.049999237060547;14.730000019073486;14.665000438690186;16.459999084472656;17.21000099182129;17.84500026702881;17.675000190734863;18.530000686645508 False 20.0 20.0 0.0 1.0103402137756348 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_Q 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__3__1.C__1.Q 4z9n 3 artifact 32 20 1.C C 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.C C 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.Q C 2 4z9n__3__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 81.0222;55.65345000000001;19.42465 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 13 32 20 1.C_27_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.C_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.C_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_184_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.C C 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.CA C 5 1.C_166_157;1.C_142_133;1.C_70_61;1.C_184_175;1.C_90_81;1.C_138_129;1.C_26_17;1.C_73_64;1.C_183_174;1.C_27_18;1.C_87_78;1.C_95_86;1.C_88_79 1.C_26_17;1.C_27_18;1.C_28_19;1.C_29_20;1.C_68_59;1.C_69_60;1.C_70_61;1.C_71_62;1.C_73_64;1.C_74_65;1.C_87_78;1.C_88_79;1.C_89_80;1.C_90_81;1.C_95_86;1.C_138_129;1.C_140_131;1.C_141_132;1.C_142_133;1.C_143_134;1.C_164_155;1.C_165_156;1.C_166_157;1.C_181_172;1.C_182_173;1.C_183_174;1.C_184_175;1.C_187_178;1.C_188_179;1.C_191_182;1.C_211_202;1.C_213_204 15.0 2.18 12.0 1.5 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'C3,CA3,N3,C2'] ['2242', '2112', '348'] ['84.74', '84.51', '37.14'] ['30.10', '30.90', '14.16'] ['0.06', '0.99', '0.05'] ['1.25', '1.42', '4.02'] ['-128.76', '51.68', '132.81'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.89', '4.99'] ['1.44', '1.44'] ['OE1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['1899', '3515', '34'] ['122.95', '120.45', '114.19'] ['1.69', '2.10', '1.12'] ['0.00', '0.00', '0.06'] ['-2.12', '2.45', '-2.82'] ['119.38', '125.60', '111.03'] Pass GSH -50911 18 4Z9N__Y__GSH 0.982 0.058 15.64 1.0 20.0 1.0 F 401.0 Y 2.0 . True 0.068;0.047;0.059;0.061;0.071;0.084;0.081;0.086;0.06;0.057;0.115;0.109;0.068;0.066;0.058;0.063;0.065;0.063;0.06;0.076;0.058;0.056;0.069;0.074;0.065;0.054;0.052;0.074;0.066;0.069;0.075;0.06;0.093;0.123;0.064;0.076;0.108;0.081;0.057;0.072;0.066;0.056;0.058;0.062;0.055;0.077;0.042;0.06;0.07;0.065;0.062;0.065;0.073;0.088;0.119 -0.679;-0.963;-0.713;-0.557;-0.688;-0.176;-0.254;-0.296;-0.73;-0.73;-0.238;-0.27;-0.795;-0.681;-0.962;-0.677;-0.583;-0.626;-0.781;-0.343;-0.962;-0.831;-0.749;-0.522;-0.816;-0.797;-0.732;-0.387;-0.561;-0.496;-0.77;-0.73;0.076;-0.063;-1.036;-0.567;-0.284;-0.189;-0.784;-0.453;-0.561;-0.778;-0.797;-0.658;-0.792;-0.531;-0.928;-0.888;-0.504;-1.02;-0.962;-0.579;-0.485;-0.029;nan 0.972;0.983;0.976;0.983;0.976;0.956;0.957;0.956;0.976;0.978;0.931;0.949;0.967;0.962;0.981;0.976;0.979;0.969;0.97;0.963;0.984;0.986;0.975;0.97;0.975;0.978;0.982;0.963;0.979;0.977;0.959;0.981;0.961;0.901;0.985;0.957;0.948;0.975;0.982;0.975;0.978;0.984;0.989;0.985;0.984;0.972;0.985;0.975;0.968;0.979;0.983;0.977;0.984;0.971;0.9 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.94;15.07;15.04;15.77;17.6;17.33;19.61;14.87;15.48;18.72;18.39;14.4;15.28;15.0;12.31;17.36;18.53;20.51;21.41;21.28;20.06;19.69;19.02;20.02;17.16;16.75;14.81;14.9;14.67;14.02;16.26;14.4;17.45;17.15;11.97;13.84;15.47;12.47;11.96;15.98;20.47;20.46;15.81;20.67;13.81;21.25;20.2;21.99;22.12;20.9;22.35;22.17;19.8;23.06;18.88;17.77;21.21;21.06;21.79;20.99;21.04;21.61;19.57;20.96;22.4;26.03;26.85;29.36;18.91;18.81;20.16;19.99;20.23;19.54;25.15;26.88;31.24;31.24;37.93;46.99;53.77;57.18;20.9;28.14;22.0;25.62;29.95;33.23;36.23;39.25;27.38;19.41;18.61;21.1;22.81;18.09;19.95;20.03;16.84;17.3;14.21;17.58;20.3;20.42;20.26;23.17;18.97;17.87;17.59;21.34;21.75;18.91;19.84;14.32;13.8;14.08;13.37;14.37;13.58;14.94;16.86;18.08;15.92;19.22;10.62;10.04;11.19;12.35;12.16;13.66;15.4;13.59;11.2;12.69;14.28;14.04;13.09;14.53;13.0;12.35;12.48;14.76;11.64;13.62;11.59;11.8;13.05;13.01;16.57;13.93;10.88;12.16;15.54;13.21;14.04;12.89;11.96;14.34;13.7;15.48;14.32;14.05;14.44;13.74;15.18;14.37;17.05;15.74;16.57;19.45;19.86;15.19;16.13;13.93;15.49;16.16;14.67;15.14;9.4;9.43;9.47;12.94;8.62;8.47;12.85;9.89;11.84;12.22;11.86;13.72;12.71;14.05;14.46;14.55;12.37;16.68;13.15;16.98;16.14;13.3;15.25;14.03;19.96;17.18;17.53;17.51;14.03;17.81;16.92;16.81;21.21;15.24;16.7;16.86;17.99;17.54;15.97;20.06;17.33;19.02;14.14;14.78;16.55;17.05;12.85;16.79;14.75;15.31;15.62;14.19;15.97;14.53;13.86;15.46;13.96;14.74;15.41;14.28;12.99;13.01;12.45;14.58;15.57;21.78;17.37;16.59;21.83;26.36;28.29;26.63;16.43;18.0;18.57;17.15;15.29;16.42;17.48;17.04;19.2;19.4;23.94;21.2;18.39;18.86;18.52;20.06;19.06;24.06;21.44;26.19;29.74;30.46;32.6;35.41;43.03;54.95;57.3;60.62;23.66;22.67;21.53;22.77;23.89;18.48;17.61;16.75;17.98;18.87;19.95;23.01;18.69;21.59;22.59;22.51;20.49;32.06;41.53;51.83;54.56;55.64;17.96;16.48;18.29;17.29;15.82;16.98;16.19;16.61;18.36;18.31;19.94;19.8;19.14;11.85;14.74;13.29;13.61;14.14;12.09;13.05;12.5;14.38;14.67;15.64;15.25;12.43;11.77;12.66;14.03;14.06;14.1;13.07;12.19;11.21;10.74;12.41;12.93;13.06;11.28;12.06;13.05;13.08;11.56;12.72;12.4;13.57;14.09;10.51;11.59;14.91;10.9;8.97;12.45;8.53;10.33;13.06;13.39;11.37;15.66;10.69;11.13;11.92;13.53;10.73;12.19;14.53;12.77;9.94;13.19;12.68;13.47;12.39;12.66;14.43;12.92;13.15;15.61;14.56;11.57;14.46;16.74;14.32;13.7;14.77;11.4;12.39;13.16;13.36;12.69;11.87;12.73;15.01;13.38;10.94;9.93;11.43;11.43;11.03;9.63;14.64;13.72;14.79;12.1;13.04;11.62;12.98;13.65;14.1;14.39;11.98;9.49;9.8;10.79;10.88;12.21;11.31;10.45;13.0;13.87;13.81;13.21;13.17;16.11;15.97;30.25;29.29;26.37;28.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;5;9;12;8;9;9;6;10;10;12;12;12;9;8;8;15;8;12;9;10;8;10;6;5;8;8;8;10;9;12;10;10;9;10;6;9;13;8;8;9;7;7;9;5;8;7;10;10;8;12;5;4 7;8;7;4;8;11;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;5;8;9;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 7;8;7;4;8;11;7;8;8;5;9;9;11;11;11;8;7;7;14;7;11;8;9;7;9;5;4;7;7;7;9;8;11;9;5;8;9;5;8;12;7;7;8;6;6;8;4;7;6;9;9;7;11;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z9N_F:VAL.25-.;4Z9N_F:ASN.26-.;4Z9N_F:THR.27-.;4Z9N_F:GLY.28-.;4Z9N_F:LEU.29-.;4Z9N_F:PHE.32-.;4Z9N_F:PRO.67-.;4Z9N_F:LEU.68-.;4Z9N_F:ASN.69-.;4Z9N_F:ALA.70-.;4Z9N_F:LYS.71-.;4Z9N_F:GLU.72-.;4Z9N_F:ARG.73-.;4Z9N_F:PHE.74-.;4Z9N_F:ARG.87-.;4Z9N_F:ASN.88-.;4Z9N_F:THR.89-.;4Z9N_F:THR.90-.;4Z9N_F:TRP.91-.;4Z9N_F:THR.92-.;4Z9N_F:ARG.95-.;4Z9N_F:ASP.110-.;4Z9N_F:GLN.112-.;4Z9N_F:VAL.137-.;4Z9N_F:GLN.138-.;4Z9N_F:ALA.139-.;4Z9N_F:GLY.140-.;4Z9N_F:THR.141-.;4Z9N_F:THR.142-.;4Z9N_F:THR.143-.;4Z9N_F:GLU.144-.;4Z9N_F:ASN.146-.;4Z9N_F:PHE.163-.;4Z9N_F:GLU.164-.;4Z9N_F:LYS.165-.;4Z9N_F:ILE.166-.;4Z9N_F:GLU.167-.;4Z9N_F:ALA.169-.;4Z9N_F:ASN.170-.;4Z9N_F:TYR.181-.;4Z9N_F:THR.182-.;4Z9N_F:THR.183-.;4Z9N_F:ASP.184-.;4Z9N_F:SER.186-.;4Z9N_F:SER.187-.;4Z9N_F:LEU.188-.;4Z9N_F:GLY.190-.;4Z9N_F:VAL.191-.;4Z9N_F:SER.209-.;4Z9N_F:LYS.210-.;4Z9N_F:GLU.211-.;4Z9N_F:PRO.212-.;4Z9N_F:PHE.213-.;4Z9N_F:GLY.214-.;4Z9N_Z:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False Y . 2.0 20.0 20.0 0.0 False 11.95;13.28;13.48;13.11;13.11;10.65;13.47;19.01;16.93;16.86;16.82;18.18;14.41;13.87;19.89;17.37;17.03;15.84;20.73;16.84 11.949999809265137;13.279999732971191;13.479999542236328;13.110000610351562;13.110000610351562;10.65000057220459;13.469999313354492;19.010000228881836;16.93000030517578;16.85999870300293;16.81999969482422;18.18000030517578;14.40999984741211;13.869999885559082;19.889999389648438;17.369998931884766;17.030000686645508;15.84000015258789;20.73000144958496;16.84000015258789 13.414999961853027;13.8100004196167;14.210000038146973;14.65500020980835;14.200000286102295;14.029999732971191;14.210000038146973;14.660000324249268;15.750000476837158;14.399999618530273;15.100000381469727;16.505000114440918;15.769999504089355;14.824999809265137;14.235000133514404;17.55500030517578;18.18000030517578;18.8799991607666;19.630000114440918;19.1200008392334 False 20.0 20.0 0.0 0.9888074398040771 10.64824080467224 1.75 0.18 0.15 2.56 0.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.21 1.35 16848.0 1.0409179921120382 22.22839203267833 19.89999961853028 1.745 1.745 2.8 4Z9N True 0.03 False True 4Z9N_GSH_Y 4z9n 2015-04-10 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.745 4z9n__3__1.F__1.Y 4z9n 3 artifact 32 21 1.F F 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.F F 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.Y F 2 4z9n__3__1.Y 1 Y GSH SMALLMOLECULE cofactor 11 61.395500000000006;55.495500000000014;-19.17115 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 32 21 1.F_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_90_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.F_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.F_138_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.F_138_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.F_183_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.F_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.F_142_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_87_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_87_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_26_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_166_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.F F 1 328 Pfam__PF00497,UniProt__A0A0M3KL33 1.FA F 5 1.F_183_175;1.F_211_203;1.F_166_158;1.F_88_80;1.F_90_82;1.F_138_130;1.F_142_134;1.F_95_87;1.F_26_18;1.F_70_62;1.F_87_79;1.F_73_65 1.F_26_18;1.F_27_19;1.F_28_20;1.F_29_21;1.F_68_60;1.F_69_61;1.F_70_62;1.F_71_63;1.F_73_65;1.F_74_66;1.F_87_79;1.F_88_80;1.F_89_81;1.F_90_82;1.F_95_87;1.F_138_130;1.F_140_132;1.F_141_133;1.F_142_134;1.F_143_135;1.F_164_156;1.F_165_157;1.F_166_158;1.F_181_173;1.F_182_174;1.F_183_175;1.F_184_176;1.F_187_179;1.F_188_180;1.F_191_183;1.F_211_203;1.F_213_205 15.0 2.31 12.0 1.71 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'C3,CA3,N3,C2'] ['2242', '2112', '348'] ['86.86', '86.34', '38.52'] ['30.25', '31.03', '14.89'] ['1.75', '0.87', '2.92'] ['1.12', '1.18', '3.74'] ['-130.95', '49.78', '135.83'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['4.91', '-2.05', '5.37'] ['1.44', '1.19', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['471', '1899', '34'] ['115.83', '122.95', '114.19'] ['1.73', '1.69', '1.12'] ['0.20', '0.15', '0.52'] ['2.17', '-3.10', '-3.22'] ['119.59', '117.71', '110.57'] Pass GSH -58454 247 2ON5__V__GSH 0.831 0.242 36.74 1.0 20.0 1.0 A 999.0 V 3.0 . True 0.056;0.072;0.068;0.071;0.112;0.081;0.055;0.069;0.099;0.082;0.071;0.157;0.058;0.064;0.057;0.139;0.079;0.072;0.068;0.063;0.074;0.079;0.079;0.086;0.073;0.082;0.081;0.18;0.097;0.098;0.109;0.068;0.073;0.085;0.057;0.095;0.082;0.065;0.179;0.115;0.106;0.31 -0.969;-0.709;-0.861;-0.938;0.177;-0.698;-0.957;-0.982;-0.142;-0.444;-0.642;0.159;-1.004;-0.954;-0.805;0.163;-0.753;-0.624;-0.893;-0.794;-0.846;-0.539;-0.606;-0.326;-0.89;-0.933;-0.708;0.749;-0.536;-0.081;0.018;-0.861;-0.647;-0.541;-1.11;-0.744;-0.589;-0.869;nan;nan;nan;nan 0.978;0.979;0.979;0.972;0.952;0.974;0.986;0.978;0.966;0.955;0.966;0.88;0.985;0.974;0.977;0.924;0.946;0.978;0.987;0.99;0.97;0.972;0.953;0.976;0.981;0.965;0.966;0.829;0.941;0.944;0.975;0.965;0.976;0.954;0.978;0.97;0.977;0.984;0.65;0.926;0.958;0.915 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.62;16.03;15.93;14.66;15.91;16.82;14.43;15.11;15.87;16.38;15.56;15.49;16.11;14.67;16.09;16.41;17.6;15.72;17.41;16.42;18.16;18.36;17.82;18.36;19.12;18.21;21.91;19.46;21.38;21.99;19.51;20.08;19.86;19.0;19.43;22.07;23.69;23.72;24.41;25.63;24.59;19.09;20.03;19.52;18.7;19.12;19.51;19.4;19.43;19.76;22.04;25.57;22.79;18.56;18.0;17.42;16.72;17.92;14.98;15.32;15.34;14.15;15.75;14.86;15.01;14.76;21.45;22.86;23.2;23.31;23.58;24.36;27.41;26.89;27.67;27.94;26.62;21.86;22.26;22.85;21.0;22.02;22.1;21.15;21.02;21.9;21.82;22.12;21.92;20.4;21.61;23.31;24.13;24.26;24.72;24.65;24.44;23.46;22.49;24.15;24.13;24.15;23.31;27.68;27.75;30.18;28.83;20.72;20.36;20.19;20.59;19.57;19.17;19.89;21.65;19.01;19.16;18.83;18.71;18.26;18.71;15.89;17.9;18.24;19.36;17.64;19.2;18.94;20.0;19.74;19.69;20.26;19.33;17.81;20.72;23.81;29.86;32.31;30.56;18.38;18.38;18.37;17.8;18.72;18.98;19.62;19.94;17.21;16.86;17.25;16.05;16.86;16.56;17.52;16.71;16.87;16.81;15.91;16.97;17.4;16.2;14.98;16.06;15.59;16.83;15.32;16.47;16.18;16.1;15.1;17.06;16.49;16.01;17.36;17.48;15.39;15.69;15.76;15.23;15.65;16.43;14.94;15.44;14.98;15.08;15.98;18.48;20.69;21.59;22.81;21.63;20.74;14.94;14.71;15.24;14.02;15.38;14.89;14.7;15.22;15.87;14.9;15.59;11.64;13.79;17.28;19.63;19.32;19.21;19.66;23.99;27.77;30.26;33.81;18.85;20.27;21.06;20.37;19.78;18.6;21.63;21.19;23.29;24.87;23.83;22.97;24.96;27.43;29.03;38.57;41.35;44.27;41.31;23.86;26.15;26.18;26.64;25.53;27.75;28.21;34.18;34.76;34.37;36.92;30.15;31.42;32.52;31.9;30.44;35.51;36.07;35.31;35.07;36.08;37.17;37.47;25.28;24.78;24.5;23.07;24.77;25.35;26.2;26.23;26.95;28.44;26.77;23.41;15.36;15.97;16.01;16.04;15.78;17.37;16.45;16.89;17.01;17.49;17.77;21.24;26.1;27.23;16.28;17.32;17.72;17.22;17.46;18.11;19.73;17.33;20.87;18.16;19.52;19.22;18.13;19.0;20.68;22.33;27.27;28.07;19.19;19.55;19.51;18.65;19.44;21.74;24.2;21.18;18.59;18.95;18.78;19.77;18.07;19.09;18.38;19.11;19.68;18.13;18.27;20.7;78.23;78.59;78.26;77.61;65.48;65.76;65.97;65.25;31.89;33.6;29.94;30.9;27.69;24.44;25.44;29.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;12;12;6;8;12;7;9;10;10;9;13;4;4;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;11;11;5;7;12;6;8;9;9;8;12;4;4;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;11;11;5;7;12;6;8;9;9;8;12;4;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_A:THR.7-.;2ON5_A:TYR.8-.;2ON5_A:PHE.9-.;2ON5_A:ARG.12-.;2ON5_A:GLY.13-.;2ON5_A:LEU.14-.;2ON5_A:ALA.15-.;2ON5_A:ILE.18-.;2ON5_A:PHE.36-.;2ON5_A:TRP.39-.;2ON5_A:PRO.40-.;2ON5_A:LYS.43-.;2ON5_A:MET.46-.;2ON5_A:PHE.48-.;2ON5_A:GLY.49-.;2ON5_A:GLN.50-.;2ON5_A:ILE.51-.;2ON5_A:PRO.52-.;2ON5_A:VAL.53-.;2ON5_A:ALA.62-.;2ON5_A:GLN.63-.;2ON5_A:SER.64-.;2ON5_A:PHE.65-.;2ON5_A:ALA.66-.;2ON5_A:ILE.67-.;2ON5_A:LYS.96-.;2ON5_A:ILE.99-.;2ON5_A:ARG.103-.;2ON5_A:ARG.107-.;2ON5_A:ALA.110-.;2ON5_A:VAL.112-.;2ON5_A:PHE.206-.;2ON5_G:SER.90-.;2ON5_G:ASP.93-.;2ON5_G:GLN.94-.;2ON5_G:LYS.96-.;2ON5_G:ASP.97-.;2ON5_G:TYR.98-.;2ON5_M:EDO..-.;2ON5_N:EDO..-.;2ON5_O:EDO..-.;2ON5_P:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False V . 3.0 20.0 20.0 0.0 False 32.71;34.51;30.29;31.78;24.84;35.85;36.37;38.73;38.24;39.21;37.89;37.07;29.69;38.71;41.91;38.29;40.9;41.99;44.17;41.62 32.709999084472656;34.5099983215332;30.290000915527344;31.780000686645508;24.84000015258789;35.849998474121094;36.369998931884766;38.72999954223633;38.2400016784668;39.209999084472656;37.88999938964844;37.06999969482422;29.690000534057617;38.709999084472656;41.90999984741211;38.290000915527344;40.900001525878906;41.9900016784668;44.16999816894531;41.619998931884766 19.73000144958496;20.740001678466797;19.99000072479248;20.265000343322754;18.640000343322754;20.220001220703125;19.740001678466797;20.645000457763672;29.030000686645508;21.23000144958496;21.81999969482422;21.914999961853027;21.3799991607666;21.149999618530273;21.989999771118164;22.100000381469727;23.459999084472656;23.309999465942383;25.030000686645508;23.309999465942383 False 20.0 20.0 0.0 0.9358453750610352 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_V 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__1__1.A_1.G__1.M_1.N_1.V 2on5 1 artifact 32 15 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.M;1.N;1.V A;A;A 2;2;3 2on5__1__1.V 1 V GSH SMALLMOLECULE cofactor 11 17.14925;3.0431000000000004;48.33415 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 18 15 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.A_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.UC;1.M;1.OC;1.N G;A;A;A 4;2;4;2 1.A_51_50;1.A_64_63;1.A_96_95;1.A_65_64;1.A_50_49;1.A_43_42;1.A_14_13;1.A_39_38;1.A_63_62;1.G_97_96 1.A_8_7;1.A_9_8;1.A_14_13;1.A_39_38;1.A_43_42;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_96_95;1.A_103_102;1.G_93_92;1.G_94_93;1.G_97_96 15.0 3.23 18.0 1.55 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '47', '367', '928', '1831', '117', '116'] ['56.83', '58.36', '71.88', '71.36', '56.29', '53.49', '18.73', '19.27', '38.73', '66.94'] ['23.87', '20.99', '30.06', '30.06', '50.12', '8.21', '6.88', '7.35', '8.38', '19.53'] ['0.52', '3.87', '1.58', '0.09', '8.68', '3.79', '1.00', '1.30', '21.89', '28.19'] ['1.82', '0.59', '0.91', '0.91', '2.13', '0.82', '3.12', '1.47', '0.00', '0.00'] ['-63.81', '116.21', '166.62', '-13.36', '-39.35', '-118.65', '-155.17', '24.80', '-102.40', '137.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.55', '9.45'] ['1.42', '1.42'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CA2,N2,CD1', 'O32,C3,CA3'] ['93', '639', '639', '746', '303'] ['110.30', '122.14', '113.38', '121.65', '112.74'] ['2.38', '3.53', '3.41', '2.57', '3.47'] ['0.38', '0.11', '0.15', '0.06', '0.08'] ['2.19', '-2.20', '3.67', '2.58', '2.23'] ['115.52', '114.38', '125.89', '128.29', '120.47'] ['HB23', 'HA32'] ['2.15', '1.97'] ['0.47', '0.46'] ['150', '162'] yes ['CA1'] ['WRONG HAND'] Some GSH -58457 250 2ON5__KA__GSH 0.822 0.213 35.96 1.0 20.0 1.0 B 999.0 KA 3.0 . True 0.05;0.079;0.067;0.077;0.072;0.09;0.084;0.074;0.09;0.072;0.088;0.142;0.054;0.067;0.058;0.113;0.065;0.06;0.072;0.076;0.069;0.06;0.11;0.077;0.092;0.111;0.071;0.193;0.095;0.105;0.153;0.088;0.077;0.073;0.067;0.094;0.07;0.062;0.136;0.11;0.116;0.355 -1.086;-0.548;-0.884;-0.845;-0.537;-0.497;-0.367;-0.868;-0.35;-0.694;-0.324;-0.06;-1.083;-0.884;-0.787;-0.241;-1.073;-0.848;-0.804;-0.53;-0.924;-0.88;0.114;-0.509;-0.457;-0.511;-0.936;0.95;-0.567;0.061;0.996;-0.397;-0.575;-0.732;-0.955;-0.758;-0.78;-0.938;nan;nan;nan;nan 0.985;0.974;0.98;0.963;0.977;0.973;0.984;0.981;0.969;0.973;0.957;0.891;0.988;0.962;0.972;0.921;0.977;0.979;0.974;0.97;0.979;0.983;0.937;0.987;0.98;0.952;0.973;0.858;0.938;0.922;0.954;0.968;0.983;0.958;0.984;0.964;0.969;0.968;0.748;0.937;0.894;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.43;17.13;16.67;15.99;16.83;18.36;17.22;15.95;16.75;16.88;16.24;16.01;16.73;15.24;17.02;16.5;17.76;16.46;17.8;17.07;18.02;18.53;17.4;18.67;18.44;17.74;20.47;19.85;19.91;19.83;19.98;20.02;19.53;17.95;19.19;21.66;23.31;23.62;23.86;25.28;21.29;19.03;20.36;20.01;19.22;20.23;20.01;19.46;19.58;20.38;21.14;24.32;21.95;18.14;17.11;16.37;16.62;16.84;15.93;15.66;15.77;15.31;16.0;14.87;15.29;13.87;21.69;22.56;23.0;22.75;23.57;23.37;26.69;25.6;27.0;25.83;25.1;21.94;22.08;22.29;20.62;22.48;22.4;23.56;23.11;22.97;23.53;23.24;23.96;22.98;23.5;23.16;23.96;24.42;24.73;24.56;24.77;22.62;23.46;24.61;24.68;23.88;24.2;27.06;28.11;27.47;30.4;20.37;20.0;20.05;19.86;19.74;18.26;20.45;22.66;18.67;19.4;19.19;19.16;18.96;18.7;17.26;18.88;17.69;19.9;19.77;19.98;19.79;20.31;20.05;19.59;20.83;19.26;17.66;20.12;23.55;25.11;31.8;27.43;17.99;17.51;17.13;16.71;17.19;18.87;18.87;18.54;15.87;15.57;15.81;14.6;14.27;16.9;15.6;15.28;16.0;15.97;15.09;15.6;17.27;16.32;14.81;15.44;15.29;16.2;14.84;15.38;15.15;15.1;14.6;14.69;14.85;16.94;20.26;14.3;15.52;15.31;15.66;15.05;15.33;16.66;15.05;16.19;15.77;15.76;17.44;20.04;22.96;22.76;24.12;21.94;22.78;15.25;15.04;15.02;13.56;15.82;14.84;14.3;15.06;15.7;14.6;14.88;14.16;13.97;17.82;19.73;19.7;20.08;19.63;22.74;26.68;28.15;31.18;19.55;20.99;21.93;22.26;20.19;20.07;23.13;18.95;23.19;24.9;23.65;23.09;25.01;26.81;29.66;38.41;40.33;42.32;40.06;24.24;25.69;25.58;25.74;25.55;25.76;27.76;32.02;33.77;32.4;35.05;30.9;32.41;33.63;33.88;31.03;35.96;36.23;35.32;35.12;36.41;37.62;37.74;25.68;25.56;25.21;23.59;26.01;27.08;27.18;28.36;28.8;31.18;28.01;24.51;14.57;14.88;14.77;14.28;13.07;14.48;16.09;17.19;16.59;17.34;18.35;21.43;23.95;26.27;16.06;16.93;16.74;16.67;16.76;18.59;19.22;19.05;21.51;17.91;19.51;19.37;19.33;19.16;21.07;23.35;27.62;29.69;18.64;19.06;18.82;18.34;18.63;21.69;23.08;21.04;17.98;18.03;18.57;18.84;17.76;18.27;18.19;18.42;17.71;18.43;18.05;19.0;59.84;59.08;59.46;59.3;55.23;55.53;55.53;55.61;32.71;32.83;28.85;30.49;29.74;28.64;28.9;32.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;12;12;6;8;12;7;9;10;10;9;13;4;4;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;11;11;5;7;12;6;8;9;9;8;12;4;4;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;11;11;5;7;12;6;8;9;9;8;12;4;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_B:THR.7-.;2ON5_B:TYR.8-.;2ON5_B:PHE.9-.;2ON5_B:ARG.12-.;2ON5_B:GLY.13-.;2ON5_B:LEU.14-.;2ON5_B:ALA.15-.;2ON5_B:ILE.18-.;2ON5_B:PHE.36-.;2ON5_B:TRP.39-.;2ON5_B:PRO.40-.;2ON5_B:LYS.43-.;2ON5_B:MET.46-.;2ON5_B:PHE.48-.;2ON5_B:GLY.49-.;2ON5_B:GLN.50-.;2ON5_B:ILE.51-.;2ON5_B:PRO.52-.;2ON5_B:VAL.53-.;2ON5_B:ALA.62-.;2ON5_B:GLN.63-.;2ON5_B:SER.64-.;2ON5_B:PHE.65-.;2ON5_B:ALA.66-.;2ON5_B:ILE.67-.;2ON5_B:LYS.96-.;2ON5_B:ILE.99-.;2ON5_B:ARG.103-.;2ON5_B:ARG.107-.;2ON5_B:ALA.110-.;2ON5_B:VAL.112-.;2ON5_B:PHE.206-.;2ON5_C:SER.90-.;2ON5_C:ASP.93-.;2ON5_C:GLN.94-.;2ON5_C:LYS.96-.;2ON5_C:ASP.97-.;2ON5_C:TYR.98-.;2ON5_BA:EDO..-.;2ON5_CA:EDO..-.;2ON5_DA:EDO..-.;2ON5_EA:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False KA . 3.0 20.0 20.0 0.0 False 32.65;35.51;33.01;26.87;33.85;36.74;37.62;39.4;39.45;37.04;35.52;34.9;24.49;37.76;40.55;35.98;38.64;39.53;38.91;40.8 32.64999771118164;35.5099983215332;33.0099983215332;26.869998931884766;33.849998474121094;36.7400016784668;37.619998931884766;39.400001525878906;39.45000076293945;37.040000915527344;35.52000045776367;34.900001525878906;24.489999771118164;37.76000213623047;40.54999923706055;35.980003356933594;38.63999938964844;39.529998779296875;38.90999984741211;40.79999923706055 20.040000915527344;21.14000129699707;20.2450008392334;18.869998931884766;20.135001182556152;20.3799991607666;20.02999973297119;20.309999465942383;25.110000610351562;20.424999237060547;22.010000228881836;22.979999542236328;20.985000610351562;21.14000129699707;21.94999885559082;23.559999465942383;23.554999351501465;23.549999237060547;23.559999465942383;24.200000762939453 False 20.0 20.0 0.0 0.9188284873962402 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_KA 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__2__1.B_1.C__1.BA_1.CA_1.KA 2on5 2 artifact 34 15 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.BA;1.CA;1.KA B;B;B 2;2;3 2on5__2__1.KA 1 KA GSH SMALLMOLECULE cofactor 11 17.241100000000003;50.719300000000004;35.14605000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 13 1.B_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.B_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_14_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.BA;1.QC;1.PC;1.CA B;C;B;B 2;4;4;2 1.B_51_50;1.B_64_63;1.B_96_95;1.B_65_64;1.B_50_49;1.B_43_42;1.B_14_13;1.B_63_62;1.C_97_96 1.B_8_7;1.B_9_8;1.B_13_12;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_96_95;1.B_103_102;1.B_206_205;1.C_93_92;1.C_94_93;1.C_97_96 15.0 3.22 18.0 1.49 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '47', '367', '117', '116', '285'] ['87.55', '93.83', '82.90', '83.62', '66.63', '52.49', '26.59', '72.37', '140.50'] ['27.75', '27.07', '29.42', '29.25', '50.12', '8.66', '11.44', '30.04', '59.97'] ['16.76', '2.69', '0.14', '0.25', '19.01', '0.36', '9.10', '16.08', '0.12'] ['0.00', '0.15', '3.64', '4.10', '0.00', '0.54', '0.85', '0.00', '4.56'] ['118.40', '-61.40', '-12.22', '167.98', '-29.01', '-115.21', '-89.61', '149.14', '-0.33'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.72', '9.05'] ['1.43', '1.41'] ['CB1,CA1,C1', 'O12,C1,O11', 'CB2,CA2,N2', 'O32,C3,CA3'] ['93', '7200', '34', '303'] ['110.30', '124.09', '111.28', '112.74'] ['2.38', '2.27', '1.43', '3.47'] ['4.27', '0.00', '0.76', '0.10'] ['4.15', '-2.30', '-2.21', '2.28'] ['120.17', '118.86', '108.13', '120.65'] ['HN11', 'HB22', 'HB22'] ['1.31', '1.56', '2.44'] ['0.79', '0.69', '0.45'] ['21', '42', '179'] yes ['CA1'] ['WRONG HAND'] Some GSH -58488 281 2ON5__DC__GSH 0.891 0.139 34.65 1.0 20.0 1.0 G 999.0 DC 3.0 . True 0.084;0.083;0.068;0.082;0.082;0.062;0.064;0.077;0.056;0.074;0.087;0.068;0.088;0.075;0.072;0.097;0.074;0.064;0.061;0.088;0.079;0.074;0.06;0.057;0.068;0.058;0.083;0.082;0.085;0.095;0.159;0.096;0.117;0.084;0.207;0.095;0.253 -0.45;-0.573;-0.939;-0.933;-0.589;-0.938;-0.954;-0.845;-0.823;-0.855;-0.305;-1.005;-0.397;-0.619;-0.624;-0.715;-0.687;-0.954;-0.734;-0.629;-0.753;-0.586;-1.071;-0.916;-0.939;-0.916;-0.513;-0.407;-0.616;-0.744;0.424;-0.551;0.196;-0.49;nan;nan;nan 0.98;0.966;0.966;0.965;0.952;0.98;0.963;0.959;0.971;0.973;0.978;0.971;0.959;0.967;0.965;0.938;0.982;0.962;0.987;0.939;0.967;0.982;0.981;0.99;0.977;0.98;0.964;0.984;0.982;0.97;0.907;0.939;0.944;0.964;0.861;0.95;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.62;14.68;14.83;14.79;14.03;16.44;16.19;16.6;16.06;15.86;17.49;21.37;23.88;23.92;16.2;17.13;17.5;17.49;17.49;16.83;20.08;19.03;21.88;17.28;19.63;19.32;19.21;19.66;23.99;27.77;30.26;33.81;18.74;18.93;18.7;17.92;19.01;20.43;21.78;19.59;18.21;18.91;18.82;18.15;17.99;19.21;17.12;14.75;18.35;19.04;19.09;19.47;19.57;19.99;20.72;20.17;19.56;20.27;19.23;19.3;21.28;22.57;19.54;20.48;20.69;20.38;18.68;20.23;22.53;24.88;25.93;26.04;23.68;26.15;19.77;20.68;20.48;20.73;20.69;19.55;19.35;18.75;20.5;22.01;24.2;22.7;17.1;17.47;17.36;16.77;17.67;16.04;16.81;16.6;16.73;16.29;17.56;17.21;17.5;24.31;25.49;26.32;25.81;26.36;27.22;31.05;28.9;32.21;30.59;29.15;26.07;25.65;25.91;25.48;25.41;24.4;24.58;23.94;25.46;25.4;24.54;25.94;24.7;24.63;26.42;26.84;27.18;27.31;27.35;27.43;26.74;26.85;27.01;27.13;26.71;27.14;27.75;29.67;29.51;27.5;23.07;22.61;22.27;22.51;22.34;22.57;24.49;23.41;19.21;19.91;19.6;20.61;17.53;18.26;17.23;19.66;16.41;17.13;16.94;20.63;20.36;20.39;20.32;20.43;20.7;19.85;19.72;20.97;24.54;30.32;30.6;30.47;19.07;18.97;18.07;18.87;18.29;19.96;19.86;19.9;17.89;17.2;17.21;15.22;17.92;17.13;17.7;16.58;16.31;17.49;17.46;16.14;16.78;15.02;17.67;17.61;17.29;18.86;17.28;16.78;17.04;17.4;17.16;17.34;15.84;18.57;22.66;15.55;17.13;17.17;16.27;15.29;17.02;16.46;16.77;17.05;16.07;16.73;17.42;21.2;20.39;21.85;23.98;23.24;23.43;15.89;15.12;15.26;14.89;15.44;15.49;15.15;15.21;15.4;14.71;16.41;14.85;16.76;18.16;19.52;19.22;18.13;19.0;20.68;22.33;27.27;28.07;23.11;25.24;24.6;24.3;26.08;28.09;29.4;37.32;41.02;42.62;41.28;26.37;28.33;28.86;29.65;28.46;27.73;29.95;32.62;36.4;35.17;36.84;38.37;37.94;37.28;36.96;38.38;39.96;39.12;27.37;27.66;27.16;26.0;28.34;30.47;31.6;31.94;33.76;33.48;33.04;27.14;38.63;32.73;36.64;43.96;29.53;30.76;31.89;32.9;29.27;26.43;29.48;29.58 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'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_A:SER.90-.;2ON5_A:ASP.93-.;2ON5_A:GLN.94-.;2ON5_A:LYS.96-.;2ON5_A:ASP.97-.;2ON5_G:TYR.8-.;2ON5_G:PHE.9-.;2ON5_G:ARG.12-.;2ON5_G:GLY.13-.;2ON5_G:LEU.14-.;2ON5_G:ALA.15-.;2ON5_G:ILE.18-.;2ON5_G:PHE.36-.;2ON5_G:TRP.39-.;2ON5_G:PRO.40-.;2ON5_G:LYS.43-.;2ON5_G:MET.46-.;2ON5_G:PHE.48-.;2ON5_G:GLY.49-.;2ON5_G:GLN.50-.;2ON5_G:ILE.51-.;2ON5_G:PRO.52-.;2ON5_G:VAL.53-.;2ON5_G:ALA.62-.;2ON5_G:GLN.63-.;2ON5_G:SER.64-.;2ON5_G:PHE.65-.;2ON5_G:ALA.66-.;2ON5_G:ILE.67-.;2ON5_G:LYS.96-.;2ON5_G:ARG.103-.;2ON5_G:ARG.107-.;2ON5_G:VAL.112-.;2ON5_G:PHE.206-.;2ON5_XB:EDO..-.;2ON5_YB:EDO..-.;2ON5_ZB:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False DC . 3.0 20.0 20.0 0.0 False 32.04;33.54;29.57;23.47;31.46;34.58;33.51;35.05;33.22;35.57;36.36;34.7;30.07;39.46;46.55;35.79;36.32;37.07;38.41;36.22 32.040000915527344;33.540000915527344;29.56999969482422;23.469999313354492;31.459999084472656;34.58000183105469;33.5099983215332;35.04999923706055;33.220001220703125;35.56999969482422;36.36000061035156;34.70000076293945;30.06999969482422;39.46000289916992;46.54999923706055;35.790000915527344;36.31999969482422;37.06999969482422;38.40999984741211;36.220001220703125 20.079999923706055;20.59000015258789;20.40999984741211;19.079999923706055;20.389999389648438;20.46500015258789;20.389999389648438;20.46500015258789;23.50999927520752;20.695000648498535;21.280000686645508;23.50999927520752;22.56999969482422;20.835000038146973;20.6850004196167;24.700000762939453;25.859999656677246;25.469999313354492;26.18000030517578;26.475000381469727 False 20.0 20.0 0.0 0.8525938987731934 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_DC 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__1__1.G__1.DC 2on5 1 artifact 17 13 1.G G 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.DC G 3 2on5__1__1.DC 1 DC GSH SMALLMOLECULE cofactor 11 17.7777;-16.05115;36.3341 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.G_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_96_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.G_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_14_type:hydrophobic_contacts;1.G_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.A;1.G A;G 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.UC;1.OC G;A 4;4 1.G_51_50;1.G_14_13;1.G_96_95;1.G_43_42;1.G_50_49;1.G_64_63;1.G_65_64;1.G_63_62 1.A_93_92;1.A_94_93;1.A_97_96;1.G_8_7;1.G_9_8;1.G_14_13;1.G_39_38;1.G_43_42;1.G_49_48;1.G_50_49;1.G_51_50;1.G_52_51;1.G_62_61;1.G_63_62;1.G_64_63;1.G_65_64;1.G_96_95 15.0 3.02 18.0 1.55 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '47', '367', '116'] ['90.53', '96.44', '89.88', '89.33', '64.64', '53.42', '75.21'] ['31.69', '29.71', '30.24', '30.01', '50.12', '8.20', '35.60'] ['11.48', '1.30', '1.90', '0.84', '17.03', '3.56', '9.75'] ['0.00', '0.59', '3.19', '3.64', '0.00', '0.54', '0.86'] ['123.67', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_B:SER.90-.;2ON5_B:ASP.93-.;2ON5_B:GLN.94-.;2ON5_B:LYS.96-.;2ON5_B:ASP.97-.;2ON5_C:TYR.8-.;2ON5_C:PHE.9-.;2ON5_C:ARG.12-.;2ON5_C:GLY.13-.;2ON5_C:LEU.14-.;2ON5_C:ALA.15-.;2ON5_C:ILE.18-.;2ON5_C:PHE.36-.;2ON5_C:TRP.39-.;2ON5_C:PRO.40-.;2ON5_C:LYS.43-.;2ON5_C:MET.46-.;2ON5_C:PHE.48-.;2ON5_C:GLY.49-.;2ON5_C:GLN.50-.;2ON5_C:ILE.51-.;2ON5_C:PRO.52-.;2ON5_C:VAL.53-.;2ON5_C:ALA.62-.;2ON5_C:GLN.63-.;2ON5_C:SER.64-.;2ON5_C:PHE.65-.;2ON5_C:ALA.66-.;2ON5_C:ILE.67-.;2ON5_C:LYS.96-.;2ON5_C:ARG.103-.;2ON5_C:ARG.107-.;2ON5_C:VAL.112-.;2ON5_C:PHE.206-.;2ON5_MA:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False QA . 3.0 20.0 20.0 0.0 False 34.79;34.09;30.73;29.76;24.31;35.76;35.91;37.75;36.16;39.03;38.92;36.79;32.53;41.49;47.5;36.42;38.47;39.89;40.27;39.33 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2ON5_GSH_QA 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__2__1.B_1.C__1.QA 2on5 2 artifact 18 14 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.QA C 3 2on5__2__1.QA 1 QA GSH SMALLMOLECULE cofactor 11 17.800199999999997;69.86565;47.13935000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 18 14 1.C_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_14_type:hydrophobic_contacts;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.B;1.C B;C 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.PC;1.QC B;C 4;4 1.C_39_38;1.C_51_50;1.C_14_13;1.C_96_95;1.C_43_42;1.C_50_49;1.C_64_63;1.C_65_64;1.C_63_62;1.B_97_96 1.B_93_92;1.B_94_93;1.B_97_96;1.C_8_7;1.C_9_8;1.C_14_13;1.C_39_38;1.C_43_42;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_62_61;1.C_63_62;1.C_64_63;1.C_65_64;1.C_96_95;1.C_103_102 15.0 3.04 18.0 1.71 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '47', '367', '116'] ['56.38', '57.43', '72.96', '73.05', '67.21', '53.64', '77.86'] ['24.40', '21.89', '30.08', '30.07', '50.12', '8.26', '40.82'] ['0.33', '2.40', '0.49', '1.79', '19.60', '4.31', '3.84'] ['1.82', '0.59', '0.68', '0.91', '0.00', '0.82', '4.31'] ['-62.96', '117.67', '167.71', '-11.66', '-28.43', '-119.17', '161.37'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.30', '8.60'] ['1.42', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'O32,C3,CA3'] ['93', '639', '639', '7200', '34', '303'] ['110.30', '122.14', '113.38', '124.09', '111.28', '112.74'] ['2.38', '3.53', '3.41', '2.27', '1.43', '3.47'] ['3.79', '0.05', '0.87', '0.00', '1.16', '0.20'] ['3.94', '-2.18', '4.28', '-2.86', '-2.49', '2.30'] ['119.69', '114.44', '127.97', '117.59', '107.74', '120.75'] ['HN11', 'HN11', 'HB22'] ['1.14', '1.98', '1.85'] ['0.92', '0.43', '0.42'] ['7', '196', '208'] yes ['CA1'] ['WRONG HAND'] Pass GSH -58508 301 2ON5__AB__GSH 0.937 0.13 31.69 1.0 20.0 1.0 D 999.0 AB 3.0 . True 0.068;0.06;0.06;0.057;0.061;0.084;0.076;0.069;0.22;0.084;0.083;0.087;0.074;0.076;0.058;0.096;0.062;0.064;0.078;0.048;0.057;0.059;0.082;0.069;0.071;0.073;0.214;0.237;0.282;0.136;0.069;0.076;0.064;0.062;0.062;0.145;0.102;0.381 -0.734;-0.984;-1.046;-1.155;-0.734;-0.631;-0.53;-0.982;2.666;-0.393;-0.418;-0.86;-0.687;-0.675;-0.787;-0.505;-1.142;-0.773;-0.671;-1.1;-1.11;-0.898;-0.536;-0.672;-0.936;-1.064;1.276;1.632;3.862;0.717;-0.719;-0.684;-1.002;-1.224;-0.907;-0.016;nan;nan 0.97;0.963;0.965;0.988;0.985;0.97;0.977;0.987;0.875;0.937;0.938;0.941;0.983;0.958;0.978;0.955;0.981;0.981;0.989;0.987;0.977;0.969;0.965;0.975;0.983;0.968;0.859;0.806;0.908;0.915;0.978;0.966;0.984;0.976;0.971;0.898;0.944;0.907 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.93;17.42;17.97;17.65;16.7;17.18;17.83;18.49;18.82;19.56;19.22;18.52;20.64;17.31;18.99;19.43;20.77;18.92;21.8;20.35;21.47;22.26;22.19;21.85;22.16;23.65;24.03;22.9;26.2;26.76;21.77;22.03;21.38;20.91;21.73;22.66;24.4;29.61;29.61;30.4;29.67;21.13;20.99;20.53;19.45;19.64;19.44;18.92;18.52;19.91;19.49;21.43;19.61;18.26;17.0;17.66;16.15;17.41;16.24;16.31;16.94;16.72;16.2;15.94;16.33;14.44;28.56;29.36;28.76;29.36;30.61;33.38;34.52;34.61;36.38;35.43;36.56;28.54;27.93;28.59;28.85;28.12;27.97;28.33;28.32;28.15;27.69;27.82;27.48;27.49;27.62;28.81;29.24;28.9;30.11;29.62;29.82;29.89;28.22;28.09;28.37;27.54;28.74;28.14;28.25;29.02;30.54;24.14;22.66;22.96;23.31;22.29;22.28;23.41;21.48;21.61;21.74;21.39;21.5;21.64;23.05;20.44;22.85;20.02;22.5;20.66;21.69;21.31;22.04;21.29;21.4;22.14;21.47;21.57;21.98;23.53;24.81;30.71;24.3;20.64;19.73;19.11;19.75;19.29;19.07;19.6;19.92;18.03;17.24;16.55;15.17;16.58;17.9;17.07;16.09;16.15;16.35;17.05;16.16;16.02;16.63;16.5;16.17;15.53;15.32;14.65;15.97;15.86;16.22;15.94;15.43;15.76;19.13;20.97;12.49;16.4;17.23;16.63;16.77;16.88;19.86;16.62;17.17;17.02;17.76;18.42;21.6;25.02;24.62;25.27;23.26;24.85;16.27;15.85;15.93;16.6;16.57;15.38;15.48;15.04;15.58;15.98;14.52;16.33;15.46;19.35;21.15;20.88;20.93;20.32;23.81;23.24;28.1;27.73;28.46;30.29;29.8;30.33;30.5;33.04;34.42;42.74;45.84;47.65;45.47;33.52;34.91;34.75;35.34;34.97;36.63;37.62;43.71;46.79;47.88;48.62;41.71;41.86;41.65;42.01;42.2;42.41;42.36;30.37;30.32;29.33;28.15;31.48;34.23;35.82;34.95;35.17;38.46;35.3;28.74;14.99;15.92;16.19;17.03;15.77;16.63;18.3;18.96;18.34;18.32;19.04;22.0;22.02;25.55;18.1;18.63;18.64;19.72;19.19;20.62;24.3;23.99;25.51;18.42;19.76;19.36;18.59;19.44;21.04;22.22;26.55;30.15;18.52;19.39;19.31;19.65;19.19;21.59;22.38;23.6;23.65;24.5;23.11;23.83;24.86;30.0;35.16;36.66;37.58;32.6;34.61;32.6;32.28;31.82;23.7;28.18;36.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;12;12;8;12;7;9;10;10;9;10;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;6;8;9;9;8;9;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;6;8;9;9;8;9;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_D:THR.7-.;2ON5_D:TYR.8-.;2ON5_D:PHE.9-.;2ON5_D:ARG.12-.;2ON5_D:GLY.13-.;2ON5_D:LEU.14-.;2ON5_D:ALA.15-.;2ON5_D:ILE.18-.;2ON5_D:PHE.36-.;2ON5_D:TRP.39-.;2ON5_D:PRO.40-.;2ON5_D:LYS.43-.;2ON5_D:MET.46-.;2ON5_D:PHE.48-.;2ON5_D:GLY.49-.;2ON5_D:GLN.50-.;2ON5_D:ILE.51-.;2ON5_D:PRO.52-.;2ON5_D:VAL.53-.;2ON5_D:ALA.62-.;2ON5_D:GLN.63-.;2ON5_D:SER.64-.;2ON5_D:PHE.65-.;2ON5_D:ALA.66-.;2ON5_D:ILE.67-.;2ON5_D:LYS.96-.;2ON5_D:ARG.103-.;2ON5_D:ARG.107-.;2ON5_D:VAL.112-.;2ON5_D:PHE.206-.;2ON5_F:SER.90-.;2ON5_F:ASP.93-.;2ON5_F:GLN.94-.;2ON5_F:LYS.96-.;2ON5_F:ASP.97-.;2ON5_F:LYS.131-.;2ON5_UA:EDO..-.;2ON5_VA:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False AB . 3.0 20.0 20.0 0.0 False 26.09;29.25;26.93;22.17;28.41;32.44;31.24;32.2;30.37;31.26;33.43;31.89;24.77;36.48;43.31;32.78;33.68;34.87;35.55;36.76 26.09000015258789;29.25;26.93000030517578;22.170000076293945;28.40999984741211;32.44000244140625;31.240001678466797;32.20000076293945;30.369998931884766;31.260000228881836;33.43000030517578;31.889999389648438;24.770000457763672;36.480003356933594;43.30999755859375;32.78000259399414;33.68000030517578;34.869998931884766;35.54999923706055;36.76000213623047 20.440000534057617;21.364999771118164;20.440000534057617;19.46500015258789;19.804999351501465;21.43000030517578;21.394999504089355;21.5;23.565000534057617;21.53499984741211;22.15000057220459;23.649999618530273;22.164999961853027;21.82499885559082;21.849998474121094;26.920000076293945;27.690000534057617;27.655000686645508;28.1200008392334;27.655000686645508 False 20.0 20.0 0.0 0.8542165756225586 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_AB 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__3__1.D_1.F__1.AB 2on5 3 artifact 18 14 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.AB D 3 2on5__3__1.AB 1 AB GSH SMALLMOLECULE cofactor 11 26.55575;23.338099999999997;77.49645 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 14 1.D_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_50_type:hydrophobic_contacts;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_14_type:hydrophobic_contacts;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.TC;1.RC F;D 4;4 1.D_51_50;1.D_64_63;1.D_96_95;1.D_65_64;1.D_50_49;1.D_43_42;1.D_14_13;1.D_63_62;1.F_97_96 1.D_8_7;1.D_9_8;1.D_14_13;1.D_39_38;1.D_43_42;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_62_61;1.D_63_62;1.D_64_63;1.D_65_64;1.D_96_95;1.D_103_102;1.F_93_92;1.F_94_93;1.F_97_96 15.0 3.02 18.0 1.78 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['89.86', '95.75', '85.85', '85.44', '56.58', '51.35'] ['30.81', '29.00', '29.75', '29.48', '50.12', '10.36'] ['12.65', '0.24', '0.67', '0.12', '8.97', '1.68'] ['0.00', '0.44', '3.64', '4.33', '2.13', '0.54'] ['122.50', '-58.48', '-9.14', '169.89', '-39.06', '-111.16'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.38', '7.91'] ['1.42', '1.39'] ['CB1,CA1,C1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '7200', '34', '366', '34', '303', '9832'] ['110.30', '124.09', '111.28', '116.54', '114.19', '112.74', '123.30'] ['2.38', '2.27', '1.43', '2.02', '1.12', '3.47', '2.49'] ['3.46', '0.01', '1.60', '0.94', '0.03', '0.34', '0.00'] ['3.80', '-2.26', '-2.80', '2.81', '-2.79', '2.65', '-2.08'] ['119.36', '118.97', '107.30', '122.20', '111.06', '121.95', '118.10'] ['HN11', 'O31'] ['1.38', '2.13'] ['0.70', '0.48'] ['39', '141'] yes ['CA1'] ['WRONG HAND'] Pass GSH -58517 310 2ON5__VB__GSH 0.94 0.11 32.01 1.0 20.0 1.0 F 999.0 VB 3.0 . True 0.055;0.063;0.065;0.073;0.056;0.056;0.073;0.059;0.088;0.058;0.076;0.068;0.055;0.116;0.066;0.073;0.103;0.066;0.067;0.051;0.088;0.067;0.064;0.057;0.063;0.072;0.055;0.124;0.06;0.071;0.062;0.167;0.145;0.161;0.17;0.134;0.236;0.148;0.115 -0.97;-0.892;-0.986;-1.064;-1.003;-0.969;-0.686;-1.07;-0.675;-0.787;-0.81;-0.692;-1.301;0.253;-0.845;-0.605;-0.627;-0.846;-0.884;-0.912;-0.629;-1.027;-0.773;-1.138;-0.794;-0.877;-0.97;0.439;-0.855;-0.936;-1.224;0.548;0.207;1.202;1.373;0.671;nan;nan;nan 0.981;0.977;0.965;0.968;0.974;0.98;0.955;0.975;0.943;0.977;0.966;0.986;0.987;0.942;0.962;0.948;0.942;0.987;0.971;0.977;0.94;0.966;0.977;0.984;0.973;0.972;0.986;0.921;0.978;0.963;0.976;0.846;0.904;0.781;0.887;0.927;0.956;0.788;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.62;16.07;16.03;17.17;14.43;17.51;17.09;17.75;16.75;17.24;18.22;20.04;21.31;24.69;17.6;18.58;18.87;19.43;18.32;19.48;20.82;17.51;21.99;19.35;21.15;20.88;20.93;20.32;23.81;23.24;28.1;27.73;21.0;21.22;21.59;21.65;21.39;22.37;23.74;22.24;19.35;19.65;19.09;18.35;19.07;18.84;21.33;18.31;19.0;19.91;19.56;18.64;18.08;18.67;16.07;20.69;20.82;19.82;20.77;20.75;21.71;22.51;21.67;22.38;22.54;22.77;23.85;24.05;22.19;23.53;22.11;22.31;22.48;21.39;22.26;22.47;23.43;24.79;24.42;25.06;25.14;22.5;22.65;22.44;22.1;21.95;21.96;21.44;21.76;22.31;23.52;25.52;23.09;20.07;19.53;19.41;19.55;18.82;17.87;17.9;18.2;18.82;17.96;17.76;16.1;18.96;24.17;25.36;25.09;24.46;26.58;29.32;33.38;32.62;35.05;33.59;32.29;25.23;24.95;25.65;24.66;24.65;23.75;24.88;22.01;24.94;23.84;21.31;24.9;23.84;24.49;25.97;26.18;27.18;27.37;26.82;25.56;25.97;26.97;27.63;27.48;27.31;27.9;29.47;33.17;33.69;32.46;22.34;21.12;20.49;20.11;21.41;21.1;21.32;21.99;18.5;18.75;19.01;18.96;17.13;16.42;15.69;15.34;15.5;18.68;16.42;20.12;20.02;20.83;20.19;20.18;20.46;19.65;19.11;20.08;21.73;23.68;26.92;23.61;18.87;19.04;18.91;18.81;18.98;18.93;18.23;18.29;18.92;19.1;19.03;19.53;18.8;18.44;18.49;19.12;18.35;18.44;18.87;18.97;19.48;16.57;17.19;17.56;18.11;17.73;18.14;17.3;17.37;17.36;17.23;17.22;17.77;18.29;19.0;19.31;16.01;16.72;16.18;17.24;15.46;19.77;16.93;17.77;17.51;16.96;18.86;21.78;24.16;24.96;24.38;24.66;25.94;17.34;16.86;17.4;16.24;16.93;16.93;17.22;17.47;17.86;16.78;18.5;15.5;15.33;18.42;19.76;19.36;18.59;19.44;21.04;22.22;26.55;30.15;25.52;27.83;26.92;27.51;27.59;30.12;31.43;39.44;42.68;44.48;42.04;30.45;32.24;32.81;32.83;32.5;34.92;39.46;42.12;44.31;45.21;45.37;37.84;38.42;39.16;39.56;38.54;40.44;40.6;40.16;40.17;40.71;41.88;40.88;30.23;29.85;29.07;27.62;30.97;33.98;36.39;36.52;37.5;38.2;37.1;29.12;32.36;26.16;31.3;34.7;58.09;58.39;58.29;59.48;30.28;31.44;28.43;28.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;10;9;8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;12;12;6;8;12;4;4;4 6;8;9;9;8;7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;5;7;12;4;4;4 6;8;9;9;8;7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;5;7;12;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_D:SER.90-.;2ON5_D:ASP.93-.;2ON5_D:GLN.94-.;2ON5_D:LYS.96-.;2ON5_D:ASP.97-.;2ON5_F:THR.7-.;2ON5_F:TYR.8-.;2ON5_F:PHE.9-.;2ON5_F:ARG.12-.;2ON5_F:GLY.13-.;2ON5_F:LEU.14-.;2ON5_F:ALA.15-.;2ON5_F:ILE.18-.;2ON5_F:PHE.36-.;2ON5_F:TRP.39-.;2ON5_F:PRO.40-.;2ON5_F:LYS.43-.;2ON5_F:MET.46-.;2ON5_F:PHE.48-.;2ON5_F:GLY.49-.;2ON5_F:GLN.50-.;2ON5_F:ILE.51-.;2ON5_F:PRO.52-.;2ON5_F:VAL.53-.;2ON5_F:ALA.62-.;2ON5_F:GLN.63-.;2ON5_F:SER.64-.;2ON5_F:PHE.65-.;2ON5_F:ALA.66-.;2ON5_F:ILE.67-.;2ON5_F:LYS.96-.;2ON5_F:ARG.103-.;2ON5_F:ARG.107-.;2ON5_F:ALA.110-.;2ON5_F:VAL.112-.;2ON5_F:PHE.206-.;2ON5_LB:EDO..-.;2ON5_OB:EDO..-.;2ON5_PB:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False VB . 3.0 20.0 20.0 0.0 False 30.97;32.06;28.86;29.69;25.56;31.81;32.5;33.76;29.98;34.1;34.2;31.61;24.54;36.31;44.57;30.83;31.92;32.27;34.51;30.15 30.969999313354492;32.060001373291016;28.85999870300293;29.690000534057617;25.559999465942383;31.809999465942383;32.5;33.76000213623047;29.979999542236328;34.099998474121094;34.20000076293945;31.610000610351562;24.540000915527344;36.30999755859375;44.56999969482422;30.829999923706055;31.920000076293945;32.27000045776367;34.5099983215332;30.149999618530273 21.1850004196167;21.389999389648438;21.175000190734863;21.34999942779541;19.770000457763672;21.220001220703125;20.81999969482422;21.959999084472656;23.740001678466797;22.190000534057617;23.68000030517578;23.795000076293945;22.770000457763672;23.09000015258789;22.710000038146973;24.515000343322754;24.8799991607666;24.649999618530273;24.8799991607666;25.604999542236328 False 20.0 20.0 0.0 0.8796508312225342 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_VB 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__3__1.F__1.VB 2on5 3 artifact 18 14 1.F F 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.VB F 3 2on5__3__1.VB 1 VB GSH SMALLMOLECULE cofactor 11 25.85745;42.31060000000001;89.9665 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 14 1.F_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.F_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_14_type:hydrophobic_contacts;1.F_96_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_96_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.F_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.D;1.F D;F 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.TC;1.RC F;D 4;4 1.F_39_38;1.F_51_50;1.F_14_13;1.F_96_95;1.F_43_42;1.F_50_49;1.F_64_63;1.F_63_62 1.D_93_92;1.D_94_93;1.D_97_96;1.F_8_7;1.F_9_8;1.F_14_13;1.F_39_38;1.F_43_42;1.F_49_48;1.F_50_49;1.F_51_50;1.F_52_51;1.F_62_61;1.F_63_62;1.F_64_63;1.F_65_64;1.F_96_95;1.F_103_102 15.0 3.04 18.0 1.56 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['58.16', '59.93', '71.57', '71.05', '59.91', '55.87'] ['22.27', '19.54', '30.05', '30.05', '50.12', '11.61'] ['2.97', '3.24', '1.89', '0.22', '12.30', '1.70'] ['1.82', '0.30', '0.91', '0.91', '0.00', '0.27'] ['-66.26', '113.75', '166.31', '-13.67', '-35.73', '-126.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.00', '8.79'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,O31'] ['93', '639', '639', '7200', '9832'] ['110.30', '122.14', '113.38', '124.09', '123.30'] ['2.38', '3.53', '3.41', '2.27', '2.49'] ['2.13', '0.01', '0.49', '0.01', '0.01'] ['3.24', '-2.28', '4.17', '-2.55', '-2.01'] ['118.03', '114.10', '127.59', '118.31', '118.29'] yes ['CA1'] ['WRONG HAND'] Pass GSH -58522 315 2ON5__JB__GSH 0.928 0.138 32.69 1.0 20.0 1.0 E 999.0 JB 3.0 . True 0.054;0.06;0.069;0.077;0.068;0.077;0.064;0.071;0.219;0.078;0.087;0.072;0.076;0.076;0.077;0.072;0.067;0.079;0.072;0.067;0.077;0.072;0.098;0.067;0.079;0.098;0.114;0.223;0.303;0.168;0.061;0.063;0.067;0.068;0.05;0.157;0.316 -1.008;-0.984;-0.838;-0.845;-0.609;-0.787;-0.774;-0.936;2.643;-0.544;-0.343;-1.079;-0.648;-0.675;-0.448;-0.877;-1.027;-0.493;-0.804;-0.713;-0.8;-0.665;-0.165;-0.713;-0.753;-0.7;-0.272;1.415;4.329;1.459;-0.862;-0.892;-0.955;-1.137;-1.099;nan;nan 0.99;0.971;0.968;0.957;0.99;0.966;0.98;0.985;0.907;0.961;0.936;0.97;0.981;0.955;0.953;0.957;0.984;0.985;0.988;0.985;0.967;0.975;0.959;0.97;0.977;0.958;0.912;0.846;0.877;0.885;0.982;0.969;0.985;0.983;0.981;0.913;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.76;17.9;18.3;18.74;17.88;17.63;17.77;18.93;19.68;20.09;19.24;19.35;21.85;18.94;21.12;20.52;22.14;20.42;21.18;20.01;21.85;22.32;22.52;22.62;24.66;25.91;27.27;26.41;28.39;28.91;21.67;21.97;21.67;20.6;22.07;23.24;24.73;28.95;28.55;30.16;29.22;21.14;21.62;21.05;20.39;20.82;19.95;19.56;19.97;20.72;21.27;23.41;20.5;19.49;18.01;17.99;17.91;17.87;15.51;15.73;16.09;15.83;15.46;16.21;13.93;15.33;29.16;29.85;29.26;29.13;31.35;33.84;36.15;36.05;37.35;38.1;37.05;28.2;27.37;28.04;27.69;27.05;27.11;27.27;27.94;27.68;27.35;27.89;28.07;26.92;27.01;28.8;29.24;28.77;29.4;29.59;30.3;29.75;27.76;28.11;28.44;28.77;28.44;27.01;28.22;29.67;29.16;23.3;22.55;22.84;22.91;22.58;21.37;23.8;22.92;21.44;21.19;20.95;21.01;21.27;22.43;22.87;21.85;20.51;22.81;21.37;21.03;21.14;21.49;21.58;21.65;21.48;20.75;21.27;21.51;22.24;24.14;25.48;25.87;20.0;19.82;19.18;19.42;19.66;20.08;19.33;21.15;18.11;17.66;17.3;16.42;17.74;17.93;17.77;17.53;17.15;17.28;17.67;16.47;16.62;16.96;16.63;16.35;16.25;16.27;15.28;15.78;15.61;16.55;15.29;15.17;16.49;18.78;21.93;13.76;16.56;17.11;17.11;17.09;17.0;16.65;16.77;17.25;16.76;16.63;18.73;23.12;28.88;26.5;30.19;27.86;27.65;15.77;15.77;16.04;16.36;16.01;15.61;14.65;14.87;14.13;15.54;14.31;15.95;15.02;19.55;20.71;20.65;20.53;20.8;22.39;23.03;27.31;30.59;28.13;29.86;28.92;29.02;29.77;32.81;33.84;41.05;43.67;45.27;45.39;33.66;34.81;35.02;34.86;35.78;38.87;44.07;47.59;49.85;49.94;50.91;41.68;41.93;41.78;42.37;41.95;42.57;43.18;30.37;29.69;28.8;27.11;30.67;33.61;36.6;36.05;36.48;38.09;35.32;28.27;15.05;15.81;16.56;16.77;16.01;17.04;18.09;19.17;18.97;18.55;19.73;22.49;23.98;25.17;18.87;19.31;19.29;20.3;19.38;20.34;20.76;22.45;23.86;19.31;20.57;19.63;19.31;20.13;22.12;23.14;26.61;29.64;18.5;19.04;19.75;19.27;18.63;21.3;20.39;21.48;37.65;37.69;37.97;39.84;35.47;34.52;36.88;34.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;12;12;8;12;7;9;10;10;9;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;6;8;9;9;8;4;4 7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;6;8;9;9;8;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_E:THR.7-.;2ON5_E:TYR.8-.;2ON5_E:PHE.9-.;2ON5_E:ARG.12-.;2ON5_E:GLY.13-.;2ON5_E:LEU.14-.;2ON5_E:ALA.15-.;2ON5_E:ILE.18-.;2ON5_E:PHE.36-.;2ON5_E:TRP.39-.;2ON5_E:PRO.40-.;2ON5_E:LYS.43-.;2ON5_E:MET.46-.;2ON5_E:PHE.48-.;2ON5_E:GLY.49-.;2ON5_E:GLN.50-.;2ON5_E:ILE.51-.;2ON5_E:PRO.52-.;2ON5_E:VAL.53-.;2ON5_E:ALA.62-.;2ON5_E:GLN.63-.;2ON5_E:SER.64-.;2ON5_E:PHE.65-.;2ON5_E:ALA.66-.;2ON5_E:ILE.67-.;2ON5_E:LYS.96-.;2ON5_E:ARG.103-.;2ON5_E:ARG.107-.;2ON5_E:VAL.112-.;2ON5_E:PHE.206-.;2ON5_H:SER.90-.;2ON5_H:ASP.93-.;2ON5_H:GLN.94-.;2ON5_H:LYS.96-.;2ON5_H:ASP.97-.;2ON5_BB:EDO..-.;2ON5_CB:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False JB . 3.0 20.0 20.0 0.0 False 30.15;30.34;28.38;29.96;19.79;33.33;31.27;31.51;28.71;31.42;34.43;33.45;26.17;37.36;44.13;34.57;36.39;37.11;39.07;36.16 30.149999618530273;30.34000015258789;28.3799991607666;29.959999084472656;19.790000915527344;33.32999801635742;31.270000457763672;31.510000228881836;28.71000099182129;31.420000076293945;34.43000030517578;33.45000076293945;26.170000076293945;37.36000061035156;44.12999725341797;34.56999969482422;36.38999938964844;37.1099967956543;39.06999969482422;36.15999984741211 20.760000228881836;20.755000114440918;20.735000610351562;20.5;20.0;21.010000228881836;21.164999961853027;21.479999542236328;23.449999809265137;21.849998474121094;24.40000057220459;25.674999237060547;22.6200008392334;22.430001258850098;22.430001258850098;27.110000610351562;27.369998931884766;27.349998474121094;27.514999389648438;27.914999961853027 False 20.0 20.0 0.0 0.8534536361694336 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_JB 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__4__1.E_1.H__1.JB 2on5 4 artifact 18 14 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.JB E 3 2on5__4__1.JB 1 JB GSH SMALLMOLECULE cofactor 11 26.575850000000003;30.456650000000003;6.00655 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 14 1.E_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.E_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_50_type:hydrophobic_contacts;1.E_14_type:hydrophobic_contacts;1.E_96_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.SC E 4 1.E_51_50;1.E_64_63;1.E_96_95;1.E_50_49;1.E_43_42;1.E_14_13;1.E_39_38;1.E_63_62;1.H_97_96 1.E_8_7;1.E_9_8;1.E_14_13;1.E_39_38;1.E_43_42;1.E_49_48;1.E_50_49;1.E_51_50;1.E_52_51;1.E_62_61;1.E_63_62;1.E_64_63;1.E_65_64;1.E_96_95;1.E_103_102;1.H_93_92;1.H_94_93;1.H_97_96 15.0 3.08 18.0 1.74 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '116'] ['51.47', '51.74', '83.74', '82.95', '51.38', '76.23'] ['30.73', '27.69', '30.24', '30.15', '10.30', '37.63'] ['9.64', '0.54', '0.37', '5.93', '1.58', '7.46'] ['1.82', '1.33', '0.46', '0.23', '0.54', '2.59'] ['-53.65', '126.64', '-178.56', '1.73', '-111.26', '157.75'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.33', '8.55'] ['1.42', '1.40'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '7200', '34', '34', '303'] ['110.30', '113.38', '124.09', '111.28', '114.19', '112.74'] ['2.38', '3.41', '2.27', '1.43', '1.12', '3.47'] ['3.60', '0.05', '0.08', '0.75', '0.25', '0.06'] ['3.86', '3.97', '-2.82', '-2.21', '-2.54', '2.01'] ['119.50', '126.92', '117.68', '108.14', '111.34', '119.74'] ['HN11'] ['1.33'] ['0.75'] ['30'] yes ['CA1'] ['WRONG HAND'] Pass GSH -58525 318 2ON5__NC__GSH 0.92 0.106 29.08 1.0 20.0 1.0 H 999.0 NC 3.0 . True 0.07;0.084;0.066;0.098;0.068;0.074;0.075;0.068;0.049;0.068;0.048;0.077;0.08;0.069;0.128;0.075;0.066;0.094;0.069;0.061;0.051;0.061;0.064;0.076;0.069;0.078;0.083;0.062;0.109;0.061;0.057;0.068;0.164;0.17;0.182;0.139;0.3;0.177;0.2 -0.701;-0.557;-0.97;-0.7;-0.812;-0.663;-0.597;-0.8;-1.302;-0.985;-0.966;-0.787;-0.448;-0.982;0.531;-0.619;-0.736;-0.758;-0.786;-1.023;-0.912;-1.048;-1.096;-0.549;-0.871;-0.489;-0.707;-0.844;0.09;-0.835;-1.256;-1.137;0.502;0.594;1.64;0.787;nan;nan;nan 0.979;0.96;0.983;0.958;0.967;0.947;0.96;0.961;0.984;0.968;0.985;0.972;0.994;0.973;0.942;0.959;0.968;0.896;0.988;0.976;0.981;0.971;0.976;0.965;0.974;0.975;0.958;0.981;0.942;0.969;0.984;0.983;0.876;0.89;0.942;0.936;0.861;0.961;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.62;16.75;16.33;17.0;16.06;17.97;17.11;17.38;16.96;17.83;18.03;19.97;19.87;22.72;17.57;18.16;18.41;17.99;17.85;18.03;21.03;17.67;21.51;19.55;20.71;20.65;20.53;20.8;22.39;23.03;27.31;30.59;20.57;20.94;21.31;21.63;21.16;22.94;23.65;22.53;20.66;21.57;21.95;22.36;21.01;23.02;21.42;22.0;23.31;19.8;21.76;22.89;19.43;19.14;19.23;17.61;19.17;18.22;21.11;18.88;19.09;19.34;19.53;18.65;17.82;17.8;17.48;20.12;19.65;18.4;19.86;20.52;21.76;22.58;22.13;21.87;23.26;23.7;22.19;24.47;22.73;24.34;22.24;22.19;22.13;22.2;21.96;24.46;27.44;28.74;28.28;27.01;27.35;22.36;22.93;22.38;22.99;21.59;21.0;20.64;20.69;21.71;22.87;24.6;24.24;18.97;18.65;18.36;18.8;18.23;17.73;17.94;17.75;17.77;18.26;19.24;18.19;19.22;22.95;24.47;24.79;23.92;26.0;28.41;33.42;31.89;35.81;34.54;33.53;25.53;25.15;25.19;23.99;25.22;24.92;26.58;25.29;26.34;26.48;24.54;26.81;25.17;25.84;26.01;26.37;26.65;26.42;27.11;26.8;25.64;26.28;27.35;27.3;27.11;26.84;28.53;28.62;31.61;31.81;22.55;21.82;21.26;20.39;21.96;21.4;22.58;24.77;18.43;18.73;19.17;19.04;17.46;17.32;17.63;15.83;18.16;18.44;18.85;20.36;20.27;21.29;21.44;20.28;20.55;19.93;19.72;20.83;21.6;23.65;27.31;23.13;19.44;19.31;18.6;18.65;19.52;19.42;19.59;18.78;18.46;18.93;18.45;19.23;17.62;18.5;17.65;18.8;17.83;18.12;18.48;17.83;16.96;18.05;17.6;18.17;18.24;18.31;18.52;17.54;16.89;17.37;17.08;17.75;17.13;18.4;20.06;15.4;16.53;16.98;16.69;17.38;15.3;18.5;17.75;18.39;18.11;18.13;19.45;21.55;23.99;26.37;26.72;25.19;26.23;17.89;17.2;17.52;16.6;17.6;16.68;16.99;16.53;17.19;16.87;18.72;17.08;16.46;19.31;20.57;19.63;19.31;20.13;22.12;23.14;26.61;29.64;25.8;27.08;26.82;27.46;27.78;30.89;36.57;42.4;44.63;46.26;44.99;30.12;32.38;33.0;33.06;32.15;34.34;35.22;41.45;43.9;44.21;44.3;40.53;40.37;40.04;39.83;40.32;41.79;41.88;30.93;30.59;29.86;28.54;31.13;33.71;36.26;36.19;36.99;36.53;36.88;29.71;45.85;45.53;45.55;47.77;28.15;30.56;29.64;29.5;31.41;26.11;29.37;31.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;10;9;13;8;13;12;12;5;9;6;9;12;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;12;12;8;12;4;4;4 6;8;9;9;8;12;7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;4;4;4 6;8;9;9;8;12;7;12;11;11;4;8;5;8;11;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;11;11;7;12;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ON5_E:SER.90-.;2ON5_E:ASP.93-.;2ON5_E:GLN.94-.;2ON5_E:LYS.96-.;2ON5_E:ASP.97-.;2ON5_E:TYR.98-.;2ON5_H:THR.7-.;2ON5_H:TYR.8-.;2ON5_H:PHE.9-.;2ON5_H:ARG.12-.;2ON5_H:GLY.13-.;2ON5_H:LEU.14-.;2ON5_H:ALA.15-.;2ON5_H:ILE.18-.;2ON5_H:PHE.36-.;2ON5_H:TRP.39-.;2ON5_H:PRO.40-.;2ON5_H:LYS.43-.;2ON5_H:MET.46-.;2ON5_H:PHE.48-.;2ON5_H:GLY.49-.;2ON5_H:GLN.50-.;2ON5_H:ILE.51-.;2ON5_H:PRO.52-.;2ON5_H:VAL.53-.;2ON5_H:ALA.62-.;2ON5_H:GLN.63-.;2ON5_H:SER.64-.;2ON5_H:PHE.65-.;2ON5_H:ALA.66-.;2ON5_H:ILE.67-.;2ON5_H:LYS.96-.;2ON5_H:ARG.103-.;2ON5_H:ARG.107-.;2ON5_H:VAL.112-.;2ON5_H:PHE.206-.;2ON5_FC:EDO..-.;2ON5_GC:EDO..-.;2ON5_HC:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False NC . 3.0 20.0 20.0 0.0 False 27.36;30.14;28.1;24.18;26.57;30.33;28.52;29.35;25.63;27.31;29.77;28.96;24.23;31.77;42.16;30.03;29.48;29.5;27.22;30.92 27.35999870300293;30.14000129699707;28.100000381469727;24.18000030517578;26.56999969482422;30.329999923706055;28.520000457763672;29.349998474121094;25.630001068115234;27.309999465942383;29.770000457763672;28.959999084472656;24.23000144958496;31.770000457763672;42.15999984741211;30.030000686645508;29.479999542236328;29.5;27.220001220703125;30.920000076293945 20.885000228881836;21.09500026702881;20.549999237060547;19.44999885559082;20.690000534057617;20.940000534057617;20.64000129699707;21.59500026702881;23.649999618530273;21.600000381469727;23.130001068115234;24.18000030517578;22.809999465942383;22.809999465942383;22.3799991607666;25.195000648498535;25.46000099182129;25.46000099182129;26.145000457763672;25.630001068115234 False 20.0 20.0 0.0 0.8664512634277344 34.93989133834839 1.9 0.2270 0.178 8.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.72 0.91 15635.0 1.8100487992604848 24.49422328663513 22.540000915527344 1.9 1.82 1.39 2ON5 True 0.049 False True 2ON5_GSH_NC 2on5 2007-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 2on5__4__1.E_1.H__1.NC 2on5 4 artifact 17 13 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.NC H 3 2on5__4__1.NC 1 NC GSH SMALLMOLECULE cofactor 11 25.87745;11.469399999999998;-6.472500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.H_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.H_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.H_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_14_type:hydrophobic_contacts;1.H_96_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.H_96_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.E;1.H E;H 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__D3U1A6 1.VC;1.SC H;E 4;4 1.E_97_96;1.H_51_50;1.H_14_13;1.H_96_95;1.H_43_42;1.H_50_49;1.H_64_63;1.H_63_62 1.E_93_92;1.E_94_93;1.E_97_96;1.H_8_7;1.H_9_8;1.H_14_13;1.H_39_38;1.H_43_42;1.H_49_48;1.H_50_49;1.H_51_50;1.H_52_51;1.H_62_61;1.H_63_62;1.H_64_63;1.H_65_64;1.H_96_95 15.0 2.94 18.0 1.38 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['86.65', '92.04', '81.28', '80.95', '55.87', '56.10'] ['26.58', '25.32', '29.24', '28.92', '50.12', '12.12'] ['18.36', '5.40', '0.41', '0.31', '8.26', '0.93'] ['0.00', '0.30', '3.87', '4.33', '2.13', '0.27'] ['116.79', '-64.12', '-13.90', '165.19', '-39.77', '-127.55'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.69', '8.26'] ['1.40', '1.39'] ['CB1,CA1,C1', 'O12,C1,O11', 'CB2,CA2,N2', 'O32,C3,CA3'] ['93', '7200', '34', '303'] ['110.30', '124.09', '111.28', '112.74'] ['2.38', '2.27', '1.43', '3.47'] ['1.75', '0.00', '0.49', '0.10'] ['3.09', '-2.64', '-2.02', '2.50'] ['117.65', '118.10', '108.40', '121.43'] ['HN11', 'O31'] ['1.34', '2.15'] ['0.76', '0.46'] ['25', '157'] yes ['CA1'] ['WRONG HAND'] Pass GSH -61116 0 5G5F__B__GSH 0.82 0.272 39.47 0.73 20.0 1.0 A 1222.0 B 2.0 . True 0.15;0.153;0.091;0.108;0.083;0.124;0.087;0.1;0.113;0.139;0.251;0.183;0.187;0.211;0.111;0.155;0.244;0.215;0.121;0.123;0.156;0.11;0.129;0.11;0.127;0.09;0.107;0.128;0.101;0.125;0.171;0.136;0.11;0.126 0.341;0.4;-0.675;-0.443;-0.811;-0.176;-0.992;-0.656;-0.713;-0.411;1.936;0.797;0.134;1.199;-0.489;0.291;0.895;0.507;-0.453;-0.129;0.305;-0.659;0.223;-0.795;-0.129;-1.029;-0.715;-0.323;-0.669;-0.156;-0.08;-0.006;-0.39;-0.194 0.934;0.934;0.966;0.956;0.981;0.952;0.98;0.97;0.954;0.895;0.76;0.817;0.843;0.873;0.917;0.924;0.876;0.868;0.947;0.937;0.948;0.97;0.95;0.943;0.972;0.982;0.978;0.967;0.956;0.937;0.908;0.957;0.95;0.893 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.77;32.43;29.66;33.31;39.66;23.34;28.86;26.82;30.43;26.08;24.11;21.01;18.03;26.65;32.47;21.49;20.84;14.11;15.2;18.88;13.19;15.22;17.08;17.77;12.57;10.4;16.71;19.43;16.25;16.93;21.35;15.78;13.18;16.15;19.59;19.81;23.15;25.44;29.41;30.71;43.9;12.27;15.2;12.43;15.46;19.38;8.66;23.41;13.43;16.28;11.72;17.23;13.9;14.3;24.36;12.88;7.63;13.87;10.69;10.37;12.39;12.21;9.36;15.59;12.21;14.72;12.98;41.11;33.8;46.04;44.0;32.86;33.41;34.15;41.25;35.83;65.8;67.98;68.32;59.99;68.21;63.38;52.19;49.34;62.79;55.77;57.0;65.47;57.91;59.34;53.41;41.63;44.49;50.9;43.64;51.07;45.23;40.75;52.6;35.36;36.92;37.92;34.28;31.85;31.17;34.76;39.08;28.79;29.49;30.33;31.65;32.8;32.47;32.28;22.29;42.64;33.75;37.83;33.85;27.65;40.9;40.85;36.42;36.5;36.87;40.36;38.05;39.21;38.85;34.95;40.94;51.7;51.33;55.2;38.78;37.26;31.25;22.18;34.27;42.9;38.33;60.09;46.85;35.81;31.56;22.49;22.46;27.7;32.46;30.48;29.2;22.86;23.13;21.39;19.78;21.37;17.29;16.59;18.34;12.9;17.16;19.27;17.77;12.43;17.73;20.54;15.73;11.64;13.56;15.44;24.52;11.43;22.89;11.13;15.11;16.23;14.96;16.88;26.91;16.86;15.08;11.0;10.57;12.49;28.94;38.47;34.75;39.25;12.3;15.61;9.76;14.29;10.46;17.44;11.97;9.85;10.0;12.65;16.9;12.11;15.58;11.48;6.7;13.84;12.21;12.8;17.71;13.33;11.55;12.53;12.74;8.87;9.93;7.56;13.52;8.91;11.16;10.18;19.33;21.85;20.0;26.52;15.9;20.64;21.68;17.41;19.82;27.23;23.24;30.87;18.12;24.29;25.84;22.53;23.13;21.06;27.38;33.12;31.78;34.96;38.99;48.0;31.34;35.23;33.31;36.5;41.27;14.21;11.68;13.12;19.55;12.84;15.06;12.83;14.09;19.75;13.24;12.26;13.64;17.67;24.79;21.14;17.08;26.94;19.62;26.95;19.57;33.24;26.61;33.01;33.64;33.2;38.62;40.3;43.5;43.22;44.47;44.44;41.63;46.55;42.97;36.86;45.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;7;8;13;8;9;12;10;9;7;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;9;9;13;10;12;15;12 4;5;7;6;7;12;7;8;11;9;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;8;8;12;9;11;14;11 4;5;7;6;7;12;7;8;11;9;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;8;8;12;9;11;14;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5F_A:GLY.10-.;5G5F_A:ALA.11-.;5G5F_A:PRO.13-.;5G5F_A:SER.14-.;5G5F_A:PRO.15-.;5G5F_A:TYR.16-.;5G5F_A:VAL.17-.;5G5F_A:MET.18-.;5G5F_A:ARG.19-.;5G5F_A:GLU.36-.;5G5F_A:LEU.38-.;5G5F_A:SER.40-.;5G5F_A:LYS.41-.;5G5F_A:LEU.45-.;5G5F_A:ASN.49-.;5G5F_A:HIS.52-.;5G5F_A:LYS.53-.;5G5F_A:LYS.54-.;5G5F_A:ILE.55-.;5G5F_A:PRO.56-.;5G5F_A:VAL.57-.;5G5F_A:ILE.65-.;5G5F_A:CYS.66-.;5G5F_A:GLU.67-.;5G5F_A:SER.68-.;5G5F_A:LEU.69-.;5G5F_A:ILE.70-.;5G5F_A:ILE.71-.;5G5F_A:ASP.104-.;5G5F_A:TYR.108-.;5G5F_A:LYS.112-.;5G5F_A:PHE.166-.;5G5F_A:TRP.169-.;5G5F_A:PHE.216-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 31.43;22.12;19.75;18.79;15.48;22.25;32.72;39.27;50.42;40.83;43.64;53.22;55.36;41.81;47.27;47.71;44.88;54.92;45.39;62.11 31.43000030517578;22.1200008392334;19.75;18.790000915527344;15.479999542236328;22.25;32.720001220703125;39.27000045776367;50.42000198364258;40.82999801635742;43.63999938964844;53.220001220703125;55.36000061035156;41.80999755859375;47.27000045776367;47.709999084472656;44.880001068115234;54.92000198364258;45.38999938964844;62.1099967956543 22.25;22.290000915527344;19.809999465942383;19.670000076293945;17.40999984741211;23.140000343322754;28.940000534057617;28.450000762939453;32.46000289916992;24.425000190734863;29.40999984741211;34.27000045776367;35.1099967956543;27.539999961853027;23.140000343322754;35.45999717712402;38.32999801635742;38.849998474121094;39.029998779296875;39.239999771118164 True 20.0 20.0 0.0 0.1400527954101562 0.4353117942810058 2.3 0.2429 0.1925 7.81 1.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 6.39 1826.0 1.452325192992808 28.717694477862626 25.300000190734863 2.3 2.3 4.30 5G5F True 0.0504 False False 5G5F_GSH_B 5g5f 2016-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.3 5g5f__1__1.A__1.B 5g5f 1 artifact 21 9 1.A A 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.B A 2 5g5f__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -2.30835;-30.478500000000004;14.768449999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 9 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_54_type:hydrophobic_contacts;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.G A 4 1.A_69_66;1.A_16_13;1.A_54_51;1.A_68_65;1.A_67_64;1.A_55_52;1.A_41_38 1.A_14_11;1.A_15_12;1.A_16_13;1.A_17_14;1.A_19_16;1.A_38_35;1.A_41_38;1.A_45_42;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_71_68;1.A_104_101;1.A_108_105;2.A_105_102 15.0 2.69 18.0 2.15 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['52.89', '66.10'] ['18.57', '17.92'] ['32.00', '30.07'] ['0.00', '0.00'] ['-14.50', '-135.14'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.06', '0.00', '0.02'] ['5.74', '-7.52', '4.67', '-2.80'] ['1.46', '1.44', '1.43', '1.75'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '29', '471', '1899', '746', '34', '34', '241', '303', '9832'] ['113.38', '113.84', '115.83', '122.95', '121.65', '111.28', '114.19', '113.06', '112.74', '123.30'] ['3.41', '2.33', '1.73', '1.69', '2.57', '1.43', '1.12', '3.08', '3.47', '2.49'] ['0.11', '0.74', '0.31', '0.01', '0.14', '0.08', '0.05', '3.27', '0.12', '0.03'] ['2.18', '-2.08', '3.18', '-2.70', '-2.35', '2.17', '-2.80', '-6.29', '2.92', '-2.10'] ['120.81', '109.00', '121.34', '118.39', '115.60', '114.38', '111.04', '93.67', '122.87', '118.07'] ['HSG', 'SG2'] ['1.43', '2.34'] ['0.66', '0.50'] ['9', '10'] Fail GSH -61121 5 5G5F__B__GSH 0.82 0.272 39.47 0.73 20.0 1.0 A 1222.0 B 2.0 . True 0.15;0.153;0.091;0.108;0.083;0.124;0.087;0.1;0.113;0.139;0.251;0.183;0.187;0.211;0.111;0.155;0.244;0.215;0.121;0.123;0.156;0.11;0.129;0.11;0.127;0.09;0.107;0.128;0.101;0.125;0.171;0.136;0.11;0.126 0.341;0.4;-0.675;-0.443;-0.811;-0.176;-0.992;-0.656;-0.713;-0.411;1.936;0.797;0.134;1.199;-0.489;0.291;0.895;0.507;-0.453;-0.129;0.305;-0.659;0.223;-0.795;-0.129;-1.029;-0.715;-0.323;-0.669;-0.156;-0.08;-0.006;-0.39;-0.194 0.934;0.934;0.966;0.956;0.981;0.952;0.98;0.97;0.954;0.895;0.76;0.817;0.843;0.873;0.917;0.924;0.876;0.868;0.947;0.937;0.948;0.97;0.95;0.943;0.972;0.982;0.978;0.967;0.956;0.937;0.908;0.957;0.95;0.893 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.77;32.43;29.66;33.31;39.66;23.34;28.86;26.82;30.43;26.08;24.11;21.01;18.03;26.65;32.47;21.49;20.84;14.11;15.2;18.88;13.19;15.22;17.08;17.77;12.57;10.4;16.71;19.43;16.25;16.93;21.35;15.78;13.18;16.15;19.59;19.81;23.15;25.44;29.41;30.71;43.9;12.27;15.2;12.43;15.46;19.38;8.66;23.41;13.43;16.28;11.72;17.23;13.9;14.3;24.36;12.88;7.63;13.87;10.69;10.37;12.39;12.21;9.36;15.59;12.21;14.72;12.98;41.11;33.8;46.04;44.0;32.86;33.41;34.15;41.25;35.83;65.8;67.98;68.32;59.99;68.21;63.38;52.19;49.34;62.79;55.77;57.0;65.47;57.91;59.34;53.41;41.63;44.49;50.9;43.64;51.07;45.23;40.75;52.6;35.36;36.92;37.92;34.28;31.85;31.17;34.76;39.08;28.79;29.49;30.33;31.65;32.8;32.47;32.28;22.29;42.64;33.75;37.83;33.85;27.65;40.9;40.85;36.42;36.5;36.87;40.36;38.05;39.21;38.85;34.95;40.94;51.7;51.33;55.2;38.78;37.26;31.25;22.18;34.27;42.9;38.33;60.09;46.85;35.81;31.56;22.49;22.46;27.7;32.46;30.48;29.2;22.86;23.13;21.39;19.78;21.37;17.29;16.59;18.34;12.9;17.16;19.27;17.77;12.43;17.73;20.54;15.73;11.64;13.56;15.44;24.52;11.43;22.89;11.13;15.11;16.23;14.96;16.88;26.91;16.86;15.08;11.0;10.57;12.49;28.94;38.47;34.75;39.25;12.3;15.61;9.76;14.29;10.46;17.44;11.97;9.85;10.0;12.65;16.9;12.11;15.58;11.48;6.7;13.84;12.21;12.8;17.71;13.33;11.55;12.53;12.74;8.87;9.93;7.56;13.52;8.91;11.16;10.18;19.33;21.85;20.0;26.52;15.9;20.64;21.68;17.41;19.82;27.23;23.24;30.87;18.12;24.29;25.84;22.53;23.13;21.06;27.38;33.12;31.78;34.96;38.99;48.0;31.34;35.23;33.31;36.5;41.27;14.21;11.68;13.12;19.55;12.84;15.06;12.83;14.09;19.75;13.24;12.26;13.64;17.67;24.79;21.14;17.08;26.94;19.62;26.95;19.57;33.24;26.61;33.01;33.64;33.2;38.62;40.3;43.5;43.22;44.47;44.44;41.63;46.55;42.97;36.86;45.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;7;8;13;8;9;12;10;9;7;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;9;9;13;10;12;15;12 4;5;7;6;7;12;7;8;11;9;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;8;8;12;9;11;14;11 4;5;7;6;7;12;7;8;11;9;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;8;8;12;9;11;14;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5F_A:GLY.10-.;5G5F_A:ALA.11-.;5G5F_A:PRO.13-.;5G5F_A:SER.14-.;5G5F_A:PRO.15-.;5G5F_A:TYR.16-.;5G5F_A:VAL.17-.;5G5F_A:MET.18-.;5G5F_A:ARG.19-.;5G5F_A:GLU.36-.;5G5F_A:LEU.38-.;5G5F_A:SER.40-.;5G5F_A:LYS.41-.;5G5F_A:LEU.45-.;5G5F_A:ASN.49-.;5G5F_A:HIS.52-.;5G5F_A:LYS.53-.;5G5F_A:LYS.54-.;5G5F_A:ILE.55-.;5G5F_A:PRO.56-.;5G5F_A:VAL.57-.;5G5F_A:ILE.65-.;5G5F_A:CYS.66-.;5G5F_A:GLU.67-.;5G5F_A:SER.68-.;5G5F_A:LEU.69-.;5G5F_A:ILE.70-.;5G5F_A:ILE.71-.;5G5F_A:ASP.104-.;5G5F_A:TYR.108-.;5G5F_A:LYS.112-.;5G5F_A:PHE.166-.;5G5F_A:TRP.169-.;5G5F_A:PHE.216-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 31.43;22.12;19.75;18.79;15.48;22.25;32.72;39.27;50.42;40.83;43.64;53.22;55.36;41.81;47.27;47.71;44.88;54.92;45.39;62.11 31.43000030517578;22.1200008392334;19.75;18.790000915527344;15.479999542236328;22.25;32.720001220703125;39.27000045776367;50.42000198364258;40.82999801635742;43.63999938964844;53.220001220703125;55.36000061035156;41.80999755859375;47.27000045776367;47.709999084472656;44.880001068115234;54.92000198364258;45.38999938964844;62.1099967956543 22.25;22.290000915527344;19.809999465942383;19.670000076293945;17.40999984741211;23.140000343322754;28.940000534057617;28.450000762939453;32.46000289916992;24.425000190734863;29.40999984741211;34.27000045776367;35.1099967956543;27.539999961853027;23.140000343322754;35.45999717712402;38.32999801635742;38.849998474121094;39.029998779296875;39.239999771118164 True 20.0 20.0 0.0 0.1400527954101562 0.4353117942810058 2.3 0.2429 0.1925 7.81 1.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 6.39 1826.0 1.452325192992808 28.717694477862626 25.300000190734863 2.3 2.3 4.30 5G5F True 0.0504 False False 5G5F_GSH_B 5g5f 2016-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.3 5g5f__1__2.A__2.B 5g5f 1 artifact 21 10 2.A A 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 2.B A 2 5g5f__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -10.57965;-30.478500000000004;36.31455000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 10 2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_67_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_54_type:hydrophobic_contacts;2.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_16_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A1P8NWC2 2.G A 4 2.A_68_65;2.A_55_52;2.A_16_13;2.A_69_66;2.A_54_51;2.A_67_64;2.A_41_38 1.A_105_102;2.A_14_11;2.A_15_12;2.A_16_13;2.A_17_14;2.A_19_16;2.A_38_35;2.A_41_38;2.A_45_42;2.A_52_49;2.A_53_50;2.A_54_51;2.A_55_52;2.A_56_53;2.A_66_63;2.A_67_64;2.A_68_65;2.A_69_66;2.A_71_68;2.A_104_101;2.A_108_105 15.0 2.69 18.0 2.15 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['52.89', '66.10'] ['18.57', '17.92'] ['32.00', '30.07'] ['0.00', '0.00'] ['-14.50', '-135.14'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.06', '0.00', '0.02'] ['5.74', '-7.52', '4.67', '-2.80'] ['1.46', '1.44', '1.43', '1.75'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '29', '471', '1899', '746', '34', '34', '241', '303', '9832'] ['113.38', '113.84', '115.83', '122.95', '121.65', '111.28', '114.19', '113.06', '112.74', '123.30'] ['3.41', '2.33', '1.73', '1.69', '2.57', '1.43', '1.12', '3.08', '3.47', '2.49'] ['0.11', '0.74', '0.31', '0.01', '0.14', '0.08', '0.05', '3.27', '0.12', '0.03'] ['2.18', '-2.08', '3.18', '-2.70', '-2.35', '2.17', '-2.80', '-6.29', '2.92', '-2.10'] ['120.81', '109.00', '121.34', '118.39', '115.60', '114.38', '111.04', '93.67', '122.87', '118.07'] ['HSG', 'SG2'] ['1.43', '2.34'] ['0.66', '0.50'] ['9', '10'] Fail GSH -62158 169 1K0N__C__GSH 1.0 A 1001.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.83;13.59;13.94;13.29;13.76;12.96;11.92;11.92;12.59;11.53;13.0;14.66;15.83;16.71;15.68;16.15;17.28;16.04;16.81;16.69;15.67;14.84;17.66;19.62;25.11;28.13;32.28;15.28;14.77;14.32;14.18;14.6;15.3;15.01;15.56;14.61;15.07;16.09;15.22;15.56;17.18;16.2;20.3;13.58;14.56;14.86;14.7;15.41;14.84;20.13;14.14;13.91;14.3;14.55;14.56;14.2;14.39;14.32;13.87;12.66;11.74;15.26;18.85;21.53;20.39;23.75;20.43;22.62;10.98;11.13;10.61;10.94;10.7;12.44;10.55;10.25;9.66;9.25;11.34;9.94;12.7;15.46;8.37;9.44;9.73;10.45;10.81;8.92;12.67;14.58;18.36;20.15;16.64;21.62;9.96;10.79;10.81;12.03;10.95;11.23;11.3;13.5;22.12;23.32;24.44;24.72;23.45;23.88;23.03;25.43;26.05;26.03;26.1;26.61;28.01;31.17;32.26;33.45;19.06;19.41;19.31;19.65;19.01;19.32;18.41;18.54;19.53;22.02;24.6;25.26;28.33;17.77;17.23;16.26;16.01;18.52;18.55;19.3;19.22;15.32;14.9;14.35;14.54;14.37;15.29;15.46;14.19;13.61;14.28;13.75;14.27;14.19;11.46;14.45;14.37;12.99;11.84;15.02;15.41;15.42;15.43;15.52;15.96;16.52;15.37;15.93;14.81;14.99;16.59;19.13;22.93;20.16;16.09;16.25;16.24;16.23;16.71;17.16;16.85;16.7;17.49;17.02;17.33;18.51;21.67;25.83;22.24;15.57;15.38;13.9;13.51;15.25;17.79;21.48;24.13;27.41;13.97;13.23;13.05;12.34;13.23;13.68;13.41;15.79;11.33;11.96;11.45;11.75;11.63;13.58;13.74;12.83;12.55;13.95;13.99;17.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;10;6;5;9;7;8;12;7;10;12;9;8;10;5;10;9;8;12;8;9;8;9;10;9;6;8 11;7;9;5;4;8;6;7;11;6;9;11;8;7;9;4;9;8;7;11;7;8;7;8;9;8;5;7 11;7;9;5;4;8;6;7;11;6;9;11;8;7;9;4;9;8;7;11;7;8;7;8;9;8;5;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0N_A:PHE.11-.;1K0N_A:VAL.12-.;1K0N_A:LYS.13-.;1K0N_A:ALA.14-.;1K0N_A:GLY.22-.;1K0N_A:ASN.23-.;1K0N_A:CYS.24-.;1K0N_A:PRO.25-.;1K0N_A:PHE.26-.;1K0N_A:SER.27-.;1K0N_A:GLN.28-.;1K0N_A:ARG.29-.;1K0N_A:LEU.30-.;1K0N_A:THR.48-.;1K0N_A:LYS.49-.;1K0N_A:GLY.62-.;1K0N_A:GLU.63-.;1K0N_A:LEU.64-.;1K0N_A:PRO.65-.;1K0N_A:PHE.66-.;1K0N_A:THR.75-.;1K0N_A:ASP.76-.;1K0N_A:THR.77-.;1K0N_A:ASN.78-.;1K0N_A:LYS.79-.;1K0N_A:ILE.80-.;1K0N_A:ALA.232-.;1K0N_A:VAL.236-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 27.23;25.26;24.67;23.06;24.49;24.85;24.12;24.92;25.02;26.04;27.9;28.29;29.08;27.92;29.67;29.13;29.4;30.15;31.32;29.62 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1k0n 2001-09-19 monomeric X-RAY DIFFRACTION METAL TRANSPORT 5.0 1.8 1k0n__1__1.A__1.C 1k0n 1 artifact 14 5 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037747,SCOP2B__8037744,Pfam__PF13409,Pfam__PF13410,UniProt__O00299 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037747,SCOP2B__8037744,Pfam__PF13409,Pfam__PF13410,UniProt__O00299 1.C A 2 1k0n__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -1.3433499999999998;-6.38505;32.92665 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 14 5 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037747,SCOP2B__8037744,Pfam__PF13409,Pfam__PF13410,UniProt__O00299 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037747,SCOP2B__8037744,Pfam__PF13409,Pfam__PF13410,UniProt__O00299 1.A_13_7;1.A_64_58;1.A_77_71;1.A_26_20 1.A_13_7;1.A_23_17;1.A_24_18;1.A_25_19;1.A_26_20;1.A_27_21;1.A_48_42;1.A_62_56;1.A_64_58;1.A_65_59;1.A_75_69;1.A_76_70;1.A_77_71;1.A_78_72 14.0 0.38 12.0 1.06 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['3406', '3314', '117', '116'] ['104.49', '104.18', '38.92', '49.05'] ['53.21', '52.96', '18.57', 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CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.M A 5 1.A_50_49;1.A_13_12;1.A_64_63;1.A_62_61;1.A_42_41;1.A_63_62;1.B_96_95;1.B_92_91 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_45_44;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_151_150;1.B_92_91;1.B_96_95 15.0 0.75 18.0 0.95 23.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.16'] ['-2.62'] ['111.25'] Pass GSH -64264 14 5YWE__I__GSH 0.939 0.09 24.13 1.0 20.0 1.0 B 202.0 I 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWE_A:ALA.89-.;5YWE_A:ASP.92-.;5YWE_A:THR.93-.;5YWE_A:ASP.95-.;5YWE_A:ASP.96-.;5YWE_B:TYR.7-.;5YWE_B:PHE.8-.;5YWE_B:MET.10-.;5YWE_B:ARG.11-.;5YWE_B:GLY.12-.;5YWE_B:ARG.13-.;5YWE_B:ALA.14-.;5YWE_B:ILE.16-.;5YWE_B:ILE.17-.;5YWE_B:GLN.35-.;5YWE_B:TRP.38-.;5YWE_B:PRO.39-.;5YWE_B:LYS.42-.;5YWE_B:LEU.45-.;5YWE_B:PHE.47-.;5YWE_B:GLY.48-.;5YWE_B:LYS.49-.;5YWE_B:ILE.50-.;5YWE_B:PRO.51-.;5YWE_B:ILE.52-.;5YWE_B:HIS.61-.;5YWE_B:GLN.62-.;5YWE_B:SER.63-.;5YWE_B:LEU.64-.;5YWE_B:ALA.65-.;5YWE_B:ILE.66-.;5YWE_B:ASP.95-.;5YWE_B:SER.99-.;5YWE_B:TRP.103-.;5YWE_B:ALA.104-.;5YWE_B:TYR.151-.;5YWE_H:MG..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 16.97;17.27;16.48;16.35;16.16;17.94;19.04;20.55;20.01;21.73;24.96;26.2;23.92;25.62;29.32;29.15;31.42;34.5;38.71;36.25 16.969999313354492;17.270000457763672;16.479999542236328;16.349998474121094;16.15999984741211;17.940000534057617;19.040000915527344;20.549999237060547;20.010000228881836;21.73000144958496;24.959999084472656;26.200000762939453;23.920000076293945;25.6200008392334;29.31999969482422;29.149999618530273;31.420000076293945;34.5;38.709999084472656;36.25 14.269999504089355;15.764999866485596;16.349998474121094;16.15999984741211;15.920000076293945;17.740001678466797;18.23500156402588;18.72000026702881;19.684999465942383;19.38499927520752;20.81999969482422;21.40999984741211;20.924999237060547;20.859999656677246;20.34000015258789;23.975000381469727;24.240001678466797;26.200000762939453;29.149999618530273;30.835000038146973 False 20.0 20.0 0.0 0.3801994323730469 2.1912741661071777 1.68 0.2046 0.1693 1.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 76.68 2.9 7223.0 0.865789849709983 20.545021546575214 18.2400016784668 1.68 1.68 ? 5YWE True 0.0353 False True 5YWE_GSH_I 5ywe 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.68 5ywe__1__1.A_1.B__1.I 5ywe 1 artifact 18 13 1.A;1.B A;B 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.I B 2 5ywe__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -1.7053;17.985549999999996;-27.922950000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 13 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.N B 5 1.B_42_41;1.B_49_48;1.B_13_12;1.B_64_63;1.B_63_62;1.B_50_49;1.B_62_61;1.A_96_95 1.A_92_91;1.A_96_95;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98 15.0 0.67 18.0 0.86 23.0 Pass GSH -64265 15 5YWE__J__GSH 0.925 0.097 24.29 1.0 20.0 1.0 C 301.0 J 2.0 . True 0.079;0.109;0.1;0.069;0.068;0.113;0.063;0.079;0.072;0.107;0.224;0.211;0.244;0.157;0.202;0.077;0.07;0.1;0.088;0.073;0.081;0.051;0.072;0.081;0.081;0.098;0.074;0.059;0.078;0.098;0.154;0.068;0.059;0.072;0.073;0.071;0.063;0.048 -0.263;0.524;0.088;-0.779;-0.42;-0.047;-0.595;-0.487;-0.674;0.262;1.848;3.74;3.059;0.419;2.741;-0.373;-0.381;-0.473;-0.246;-0.417;-0.433;-0.84;-0.698;-0.292;-0.427;0.194;-0.62;-0.78;-0.35;0.356;1.455;-0.561;-0.685;-0.562;-0.409;-0.579;-0.713;nan 0.935;0.883;0.922;0.965;0.968;0.88;0.963;0.954;0.951;0.873;0.579;0.738;0.817;0.856;0.752;0.948;0.945;0.942;0.961;0.96;0.947;0.986;0.968;0.951;0.964;0.937;0.96;0.971;0.949;0.886;0.887;0.96;0.986;0.965;0.964;0.963;0.968;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.61;21.72;23.65;25.3;20.7;20.27;20.63;19.83;20.28;20.41;20.64;22.39;25.73;26.59;26.74;26.97;28.72;29.89;31.68;32.02;32.36;33.22;33.43;25.14;25.67;23.26;21.95;29.42;32.27;36.74;35.82;21.85;21.38;20.17;19.33;21.91;22.39;23.5;23.74;25.3;25.96;24.67;19.3;19.37;18.69;17.88;18.31;18.92;18.99;18.96;20.04;21.44;22.95;25.33;26.87;26.21;28.46;18.08;17.42;16.89;15.71;18.81;14.4;13.96;14.35;15.1;13.46;13.54;13.43;13.44;14.24;14.99;15.42;14.93;15.26;15.25;15.38;15.56;38.78;41.82;44.59;43.16;41.92;42.28;41.55;42.45;61.33;64.16;65.0;64.73;65.01;66.07;67.42;69.21;65.65;68.33;66.92;67.25;71.02;66.41;64.49;63.81;62.73;64.92;61.9;61.78;59.48;61.1;60.19;66.86;66.04;64.21;66.37;66.46;66.31;66.96;45.3;44.47;44.74;42.23;43.42;43.47;42.24;41.64;40.21;37.53;33.91;31.3;28.72;33.35;33.53;32.62;33.45;21.8;20.38;20.76;20.91;19.72;18.73;18.56;18.37;18.86;17.87;18.25;22.28;23.02;23.59;24.55;21.99;22.33;19.9;18.71;23.34;25.27;26.76;27.35;27.46;19.7;19.3;19.02;18.35;20.99;21.34;20.86;22.63;18.47;18.47;18.5;17.03;18.61;18.68;18.89;18.84;18.57;18.53;19.4;19.13;19.84;19.32;20.76;15.72;14.38;13.67;12.81;14.35;13.94;13.9;14.05;13.96;14.23;12.45;12.62;12.14;11.35;11.85;12.1;11.99;12.64;12.36;12.14;12.77;12.71;12.15;12.82;13.25;12.26;12.53;12.16;12.21;13.17;13.9;14.92;14.19;11.61;11.99;12.6;12.82;11.81;12.39;13.01;12.74;13.07;13.12;13.48;13.17;13.82;12.76;13.9;14.68;14.9;14.36;15.73;17.71;16.51;21.89;22.62;23.7;24.58;22.81;23.35;30.45;30.54;32.87;33.09;29.61;28.5;27.99;27.51;27.64;27.01;26.36;26.79;25.94;26.38;36.15;38.69;40.59;42.19;38.27;13.0;13.58;13.43;13.7;13.82;14.21;15.16;14.42;15.01;14.36;15.23;15.88;11.17;11.2;11.53;10.98;11.76;10.47;10.86;10.66;10.64;11.49;12.83;14.19;12.13;10.65;11.02;11.12;11.51;11.55;11.95;11.5;10.63;11.35;11.4;12.07;12.21;13.39;15.18;14.09;11.38;11.59;11.67;10.8;11.92;12.04;12.81;12.74;12.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWE_C:TYR.7-.;5YWE_C:PHE.8-.;5YWE_C:MET.10-.;5YWE_C:ARG.11-.;5YWE_C:GLY.12-.;5YWE_C:ARG.13-.;5YWE_C:ALA.14-.;5YWE_C:ILE.16-.;5YWE_C:ILE.17-.;5YWE_C:ILE.33-.;5YWE_C:GLN.35-.;5YWE_C:TRP.38-.;5YWE_C:PRO.39-.;5YWE_C:LYS.42-.;5YWE_C:LEU.45-.;5YWE_C:PHE.47-.;5YWE_C:GLY.48-.;5YWE_C:LYS.49-.;5YWE_C:ILE.50-.;5YWE_C:PRO.51-.;5YWE_C:ILE.52-.;5YWE_C:HIS.61-.;5YWE_C:GLN.62-.;5YWE_C:SER.63-.;5YWE_C:LEU.64-.;5YWE_C:ALA.65-.;5YWE_C:ILE.66-.;5YWE_C:ASP.95-.;5YWE_C:SER.99-.;5YWE_C:TRP.103-.;5YWE_C:ALA.104-.;5YWE_C:TYR.151-.;5YWE_D:ALA.89-.;5YWE_D:ASP.92-.;5YWE_D:THR.93-.;5YWE_D:ASP.95-.;5YWE_D:ASP.96-.;5YWE_K:MG..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 16.75;16.89;16.85;16.93;15.63;17.55;18.75;20.79;21.11;22.37;24.95;26.3;25.91;25.57;27.57;29.63;32.64;35.59;37.93;36.06 16.75;16.889999389648438;16.849998474121094;16.93000030517578;15.630000114440918;17.549999237060547;18.75;20.790000915527344;21.110000610351562;22.369998931884766;24.94999885559082;26.299999237060547;25.90999984741211;25.56999969482422;27.56999969482422;29.630001068115234;32.63999938964844;35.59000015258789;37.93000030517578;36.060001373291016 14.27500057220459;16.510000228881836;16.630000114440918;16.75;16.14000129699707;18.349998474121094;18.9399995803833;20.040000915527344;20.989999771118164;20.64000129699707;22.389999389648438;22.984999656677246;22.510000228881836;22.510000228881836;21.34000015258789;25.56999969482422;27.514999389648438;28.385000228881836;27.459999084472656;33.295000076293945 False 20.0 20.0 0.0 0.3902933597564697 2.1912741661071777 1.68 0.2046 0.1693 1.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 76.68 2.9 7223.0 0.865789849709983 20.545021546575214 18.2400016784668 1.68 1.68 ? 5YWE True 0.0353 False True 5YWE_GSH_J 5ywe 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.68 5ywe__2__1.C_1.D__1.J 5ywe 2 artifact 18 14 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.J C 2 5ywe__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 21.950049999999997;-17.777749999999997;27.687900000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 18 14 1.C_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_92_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O C 5 1.C_50_49;1.C_38_37;1.C_13_12;1.C_49_48;1.C_64_63;1.C_62_61;1.C_42_41;1.C_63_62;1.D_96_95;1.D_92_91 1.C_7_6;1.C_8_7;1.C_10_9;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98;1.D_92_91;1.D_96_95 15.0 0.71 18.0 0.74 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.61'] ['48.50'] ['0.02'] ['4.14'] ['-26.97'] Pass GSH -64267 17 5YWE__L__GSH 0.939 0.107 20.97 1.0 20.0 1.0 D 202.0 L 2.0 . True 0.06;0.062;0.074;0.059;0.061;0.075;0.097;0.071;0.074;0.111;0.077;0.055;0.107;0.062;0.069;0.073;0.102;0.1;0.095;0.088;0.067;0.108;0.057;0.068;0.081;0.067;0.073;0.076;0.074;0.064;0.06;0.071;0.085;0.077;0.134;0.064;0.048 -0.662;-0.73;-0.387;-0.78;-0.747;-0.429;-0.07;-0.48;-0.457;0.324;-0.646;-0.674;-0.146;-0.617;-0.754;-0.647;0.476;-0.473;-0.06;-0.064;-0.439;-0.347;-1.075;-0.518;-0.433;-0.541;-0.682;-0.388;-0.61;-0.572;-0.995;-0.579;-0.215;-0.272;1.005;-0.669;nan 0.978;0.971;0.966;0.971;0.96;0.95;0.907;0.983;0.953;0.935;0.97;0.988;0.912;0.98;0.97;0.977;0.896;0.92;0.921;0.941;0.963;0.937;0.978;0.975;0.97;0.973;0.976;0.971;0.977;0.984;0.976;0.963;0.929;0.932;0.845;0.975;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;9;13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;8;11;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;8;11;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWE_C:ALA.89-.;5YWE_C:ASP.92-.;5YWE_C:THR.93-.;5YWE_C:ASP.95-.;5YWE_C:ASP.96-.;5YWE_C:PHE.97-.;5YWE_C:ASN.122-.;5YWE_D:TYR.7-.;5YWE_D:PHE.8-.;5YWE_D:MET.10-.;5YWE_D:ARG.11-.;5YWE_D:GLY.12-.;5YWE_D:ARG.13-.;5YWE_D:ALA.14-.;5YWE_D:ILE.16-.;5YWE_D:ILE.17-.;5YWE_D:TRP.38-.;5YWE_D:LYS.42-.;5YWE_D:LEU.45-.;5YWE_D:PHE.47-.;5YWE_D:GLY.48-.;5YWE_D:LYS.49-.;5YWE_D:ILE.50-.;5YWE_D:PRO.51-.;5YWE_D:ILE.52-.;5YWE_D:HIS.61-.;5YWE_D:GLN.62-.;5YWE_D:SER.63-.;5YWE_D:LEU.64-.;5YWE_D:ALA.65-.;5YWE_D:ILE.66-.;5YWE_D:ASP.95-.;5YWE_D:SER.99-.;5YWE_D:TRP.103-.;5YWE_D:ALA.104-.;5YWE_D:TYR.151-.;5YWE_K:MG..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 13.35;14.11;13.67;13.17;12.45;15.13;16.11;18.17;19.77;18.79;20.9;21.79;18.43;20.4;23.56;25.56;29.21;32.2;35.8;36.75 13.350000381469727;14.110000610351562;13.670000076293945;13.170000076293945;12.449999809265137;15.130000114440918;16.110000610351562;18.170000076293945;19.770000457763672;18.790000915527344;20.899999618530273;21.790000915527344;18.43000030517578;20.399999618530273;23.559999465942383;25.559999465942383;29.21000099182129;32.20000076293945;35.79999923706055;36.75 12.139999866485596;11.120000839233398;10.180000305175781;9.645000457763672;9.630000114440918;12.550000190734863;12.039999961853027;13.610000610351562;15.155000686645508;13.350000381469727;13.890000343322754;15.24000072479248;15.290000438690186;13.184999942779541;12.815000057220459;17.649999618530273;18.790000915527344;20.81999969482422;20.899999618530273;21.790000915527344 False 20.0 20.0 0.0 0.3798203468322754 2.1912741661071777 1.68 0.2046 0.1693 1.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 76.68 2.9 7223.0 0.865789849709983 20.545021546575214 18.2400016784668 1.68 1.68 ? 5YWE True 0.0353 False True 5YWE_GSH_L 5ywe 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.68 5ywe__2__1.C_1.D__1.L 5ywe 2 artifact 18 16 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L D 2 5ywe__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 12.173749999999998;-0.55205;19.52215 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 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1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.P D 5 1.D_42_41;1.D_49_48;1.D_13_12;1.D_64_63;1.D_95_94;1.D_63_62;1.D_50_49;1.D_62_61;1.D_48_47;1.C_96_95 1.C_92_91;1.C_96_95;1.D_7_6;1.D_8_7;1.D_10_9;1.D_13_12;1.D_38_37;1.D_42_41;1.D_45_44;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94 15.0 0.74 18.0 1.05 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.98'] ['19.17'] ['0.36'] ['4.51'] ['134.47'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.40'] ['-3.12'] ['110.69'] Pass GSH -67577 411 6QPH__QC__GSH 0.54 0.287 139.92 1.0 20.0 1.0 4 831.0 QC 23.0 . True 0.263;0.415;0.197;0.148;0.21;0.246;0.366;0.273;0.187;0.244;0.266;0.213 0.214;1.536;-0.187;-0.643;0.068;-0.314;1.187;0.078;-0.288;-0.176;nan;nan 0.727;0.512;0.845;0.946;0.808;0.668;0.601;0.824;0.794;0.681;0.862;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 89.0;88.23;88.46;87.92;88.02;88.88;89.41;89.38;90.22;90.21;89.26;90.9;89.95;90.76;93.86;94.09;94.86;95.55;93.06;92.33;97.05;92.44;96.9;91.83;92.64;90.56;87.37;87.43;86.7;86.7;87.57;87.82;87.19;87.34;87.05;86.48;89.28;89.58;90.34;90.54;85.75;85.65;85.17;84.78;85.63;85.64;89.47;93.37;95.53;84.42;84.1;84.09;83.91;87.41;103.38;115.2;115.27;122.99;83.34;83.41;82.98;82.77;83.45;83.99;84.56;84.01;85.13;84.59;85.15;82.92;82.55;82.32;82.47;82.81;83.05;82.85;83.56;112.68;105.95;112.59;115.14;93.45;82.79;83.17;82.62;83.41;82.85;83.25;85.24;85.64;84.39;84.95;86.47;85.01;85.2;84.96;84.67;84.67;84.11;84.46;83.93;83.35;83.2;83.09;84.69;84.4;84.18;84.32;84.65;83.91;84.2;84.4;85.6;85.37;85.73;86.18;86.09;85.71;85.37;86.74;86.35;85.88;86.38;86.79;86.5;85.94;87.48;86.56;87.03;86.0;86.46;86.2;87.25;87.82;82.6;139.53;133.1;137.21;136.64;139.41 [False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;. 15;13;6;6;5;10;10;12;9;12;66;5 14;12;5;5;4;9;9;11;8;11;47;5 14;12;5;5;4;9;9;11;8;11;47;5 A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True 6QPH_D:TRP.76-.;6QPH_D:TYR.83-.;6QPH_D:ALA.175-.;6QPH_D:ALA.176-.;6QPH_D:GLY.179-.;6QPH_J:LYS.58-.;6QPH_J:GLN.59-.;6QPH_J:PHE.81-.;6QPH_J:ASN.82-.;6QPH_K:PHE.41-.;6QPH_KC:CHL..-.;6QPH_RC:CAC..-. 0.0 0.0 0.0 0.0 0.0 False False QC . 23.0 20.0 20.0 0.0 False 145.38;142.78;145.17;146.07;145.16;138.54;136.75;137.82;136.75;140.37;140.07;140.28;142.33;137.96;136.84;138.35;136.89;137.09;136.69;137.2 145.3800048828125;142.77999877929688;145.17001342773438;146.07000732421875;145.16000366210938;138.5399932861328;136.75;137.82000732421875;136.75;140.37001037597656;140.07000732421875;140.27999877929688;142.3300018310547;137.95999145507812;136.83999633789062;138.35000610351562;136.88999938964844;137.08999633789062;136.69000244140625;137.1999969482422 138.35000610351562;136.88999938964844;137.3300018310547;113.65499877929688;119.12999725341797;136.86499786376953;136.75;136.98999786376953;137.20999145507812;137.51499938964844;137.82000732421875;137.20499420166016;137.08999633789062;137.20999145507812;138.44499969482422;137.51499938964844;137.95999145507812;137.20499420166016;137.20499420166016;136.81999969482422 False 20.0 20.0 0.0 0.4470138549804687 255.5929369926453 3.4 0.3563 0.3373 37.24 0.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 81.25 15.84 30870.0 2.0522937695660435 120.55712079071944 115.62499618530272 3.4 3.4 ? 6QPH True 0.019 False False 6QPH_GSH_QC 6qph 2019-02-14 undecameric X-RAY DIFFRACTION PHOTOSYNTHESIS 6.5 3.4 6qph__1____1.QC_1.RC 6qph 1 holo 6 0 1.D;1.J;1.K 4;F;J 4;10;11 211;163;41 SCOP2B__8094931,Pfam__PF01701,UniProt__D0FXW0 1.QC;1.RC 4;4 23;20 6qph__1__1.QC 1 QC GSH SMALLMOLECULE cofactor 11 1.0425000000000002;-21.276950000000003;24.4052 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 0 3 0 1.J;1.K F;J 10;11 163;41 SCOP2B__8094931,Pfam__PF01701,UniProt__D0FXW0 1.RC 4 20 1.J_59_58;1.J_82_81;1.K_41_40 15.0 2.09 18.0 1.57 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1'] ['439', '439', '42', '47', '2242'] ['63.98', '63.47', '42.47', '60.31', '61.07'] ['29.80', '29.80', '17.37', '21.11', '27.65'] ['1.12', '1.74', '7.86', '19.92', '0.04'] ['2.28', '1.82', '2.38', '0.00', '4.55'] ['158.59', '-21.37', '-104.71', '135.27', '-103.54'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.03', '5.41', '-2.24', '5.52'] ['1.19', '1.45', '1.18', '1.45'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '34', '303'] ['115.83', '114.19', '112.74'] ['1.73', '1.12', '3.47'] ['0.16', '1.51', '0.00'] ['2.43', '-4.10', '2.06'] ['120.04', '109.58', '119.91'] ['O31'] ['2.10'] ['0.10'] ['2_555'] ['0'] Fail GSH -67585 419 6QPH__UG__GSH 0.505 0.134 158.1 1.0 20.0 1.0 B 5031.0 UG 23.0 . True 0.298;0.189;0.102;0.19;0.13;0.29;0.189;0.229;0.276 0.535;-0.12;-1.453;-0.252;-0.871;0.227;-0.525;0.268;nan 0.788;0.831;0.894;0.854;0.883;0.84;0.53;0.708;0.815 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 144.48;144.52;143.47;141.68;143.15;143.36;142.06;140.89;142.32;144.71;143.76;143.83;145.85;141.7;141.48;142.14;141.89;143.1;142.79;143.99;140.12;142.99;143.64;141.41;141.41;145.36;147.62;146.13;139.56;137.44;136.38;135.48;135.78;137.38;139.39;136.71;135.95;137.48;136.65;136.03;135.17;132.85;136.74;132.11;136.0;133.68;139.56;141.16;140.89;140.75;143.83;144.6;143.26;147.03;144.68;147.02;149.28;149.17;151.41;151.34;140.89;141.03;138.65;138.65;143.02;145.39;137.76;143.03;141.22;132.88;134.56;141.66;143.49;146.04;145.41;142.61;146.83;147.73;146.28;145.77;144.04;147.26;137.08;138.69;137.49;135.14;134.91;138.69;133.17;133.54;134.23;132.51;130.29;130.8;133.25;128.07;129.23;129.33;138.34;137.04;138.55;140.86;140.71;138.15;143.43;144.24;144.96;146.5;148.69;145.54;147.08 [False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;. 10;5;9;8;8;12;15;7;65 9;4;8;7;7;11;14;6;45 9;4;8;7;7;11;14;6;45 A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True 6QPH_F:GLN.220-.;6QPH_F:GLY.221-.;6QPH_F:LEU.222-.;6QPH_F:THR.223-.;6QPH_F:PRO.224-.;6QPH_F:PHE.225-.;6QPH_F:TRP.226-.;6QPH_F:SER.227-.;6QPH_JF:CLA..-. 0.0 0.0 0.0 0.0 0.0 False False UG . 23.0 20.0 20.0 0.0 False 151.31;152.54;154.95;157.26;154.68;153.47;153.84;156.84;157.94;158.38;161.31;161.8;163.54;162.91;166.21;160.21;160.75;158.61;157.88;157.62 151.30999755859375;152.5399932861328;154.9499969482422;157.25999450683594;154.6800079345703;153.47000122070312;153.83999633789062;156.83999633789062;157.9399871826172;158.3800048828125;161.30999755859375;161.8000030517578;163.5399932861328;162.9099884033203;166.20999145507812;160.20999145507812;160.75;158.61000061035156;157.8800048828125;157.62001037597656 145.85000610351562;147.32500457763672;151.37499237060547;154.26000213623047;151.33999633789062;149.27999877929688;149.17001342773438;153.65499877929688;154.6800079345703;154.26000213623047;157.04999542236328;156.83999633789062;157.25999450683594;157.44000244140625;157.90999603271484;155.8949966430664;156.83999633789062;154.81500244140625;154.26000213623047;153.00499725341797 False 20.0 20.0 0.0 0.3649182319641113 255.5929369926453 3.4 0.3563 0.3373 37.24 0.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 81.25 15.84 30870.0 2.0522937695660435 120.55712079071944 115.62499618530272 3.4 3.4 ? 6QPH True 0.019 False False 6QPH_GSH_UG 6qph 2019-02-14 undecameric X-RAY DIFFRACTION PHOTOSYNTHESIS 6.5 3.4 6qph__1__1.F__1.UG 6qph 1 artifact 3 1 1.F B 6 734 SCOP2__8094504,SCOP2__8094505,Pfam__PF00223,UniProt__D0FXZ0 1.F B 6 734 SCOP2__8094504,SCOP2__8094505,Pfam__PF00223,UniProt__D0FXZ0 1.UG B 23 6qph__1__1.UG 1 UG GSH SMALLMOLECULE cofactor 11 63.82615;-21.7378;-28.03415 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 1 3 1 1.F_226_type:hydrophobic_contacts 1.F B 6 734 SCOP2__8094504,SCOP2__8094505,Pfam__PF00223,UniProt__D0FXZ0 1.F B 6 734 SCOP2__8094504,SCOP2__8094505,Pfam__PF00223,UniProt__D0FXZ0 1.F_226_225 1.F_223_222;1.F_226_225;1.F_227_226 15.0 2.11 18.0 1.54 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '2242', '2112', '117', '116', '285', '285'] ['89.04', '95.42', '93.87', '94.38', '71.13', '46.78', '48.63', '79.03', '79.04', '72.55', '50.85', '48.26', '48.32'] ['29.70', '28.67', '30.24', '30.15', '44.45', '18.13', '17.50', '29.67', '30.48', '8.56', '14.63', '36.41', '35.62'] ['14.12', '0.26', '0.74', '0.22', '18.27', '2.31', '11.35', '0.07', '0.09', '32.09', '30.98', '2.33', '3.96'] ['0.00', '0.44', '2.28', '2.51', '0.00', '2.13', '0.00', '1.65', '1.99', '0.00', '0.00', '3.51', '2.11'] ['-121.03', '58.98', '-0.95', '179.07', '22.20', '-97.87', '101.49', '122.81', '-57.37', '-138.05', '101.13', '-42.04', '138.05'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.61', '-2.26', '5.50'] ['1.46', '1.18', '1.45'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '34', '303'] ['115.83', '114.19', '112.74'] ['1.73', '1.12', '3.47'] ['0.05', '1.47', '0.00'] ['2.49', '-4.07', '2.07'] ['120.15', '109.62', '119.92'] ['O11', 'N2', 'HN2', 'C1'] ['2.43', '2.43', '2.30', '2.30'] ['0.52', '0.52', '0.44', '0.44'] ['2056', '2056', '2059', '2059'] Fail GSH -69536 284 8AX2__E__GSH 0.837 0.18 23.06 0.7 20.0 1.0 A 303.0 E 4.0 . True 0.091;0.119;0.09;0.071;0.091;0.086;0.082;0.089;0.089;0.075;0.084;0.107;0.085;0.107;0.08;0.089;0.109;0.074;0.086;0.075;0.081;0.125;0.124;0.082;0.086;0.102;0.1;0.106;0.09;0.094;0.093;0.094;0.118;0.088;0.122;0.091;0.095;0.071;0.092;0.115;0.098;0.088;0.093;0.093;0.163;0.084 0.062;0.591;0.014;-0.452;0.02;-0.196;-0.234;0.008;-0.009;-0.392;-0.529;0.339;-0.235;0.025;-0.46;-0.217;-0.113;-0.47;-0.12;-0.463;-0.427;-0.081;-0.097;-0.406;-0.152;0.284;0.239;-0.314;-0.119;-0.086;0.081;-0.041;-0.137;-0.23;0.103;0.02;0.132;-0.745;-0.052;0.41;0.194;-0.243;-0.505;-0.141;2.014;nan 0.946;0.945;0.943;0.957;0.951;0.957;0.96;0.943;0.953;0.959;0.957;0.936;0.895;0.937;0.948;0.883;0.886;0.968;0.945;0.954;0.957;0.942;0.919;0.958;0.953;0.957;0.963;0.95;0.958;0.952;0.933;0.981;0.927;0.954;0.91;0.933;0.93;0.964;0.888;0.938;0.931;0.961;0.925;0.902;0.823;0.527 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.38 13.59;15.13;16.59;15.11;13.35;15.82;16.73;17.9;17.97;19.13;18.24;20.18;15.05;16.43;16.59;16.82;22.29;24.5;23.9;15.38;16.32;19.57;18.16;19.72;17.35;18.43;18.02;17.63;19.18;23.01;20.36;17.03;17.64;18.36;17.29;19.13;20.14;22.62;25.64;27.23;26.01;23.9;15.94;14.08;14.77;14.92;15.63;15.17;13.33;13.51;12.78;12.6;14.69;16.56;15.83;13.55;14.05;12.54;14.9;14.05;16.33;17.66;18.64;19.65;18.95;20.63;29.45;13.57;14.04;13.79;13.18;14.76;12.2;12.42;14.66;12.81;12.16;14.39;14.83;13.96;14.08;13.31;12.79;12.91;12.72;13.34;12.83;12.43;13.3;13.97;14.36;16.34;14.13;12.76;13.66;14.47;15.07;13.18;14.21;14.0;16.36;17.99;18.15;18.8;18.23;17.46;16.46;19.5;21.19;23.1;24.36;23.93;26.55;29.69;26.99;20.43;19.21;20.28;21.85;19.76;18.41;19.66;19.45;22.55;20.87;25.38;27.01;20.68;21.47;21.84;22.59;25.56;27.82;29.04;30.08;24.98;28.0;29.19;30.06;32.35;30.62;33.76;26.15;24.08;26.43;27.68;24.61;24.2;24.41;23.41;21.23;20.54;19.14;19.15;18.66;19.85;19.43;16.46;19.8;18.25;18.51;17.95;19.38;16.12;18.59;15.92;19.13;18.41;17.36;19.41;18.3;19.75;19.71;18.32;21.06;21.94;25.63;19.24;19.8;17.76;19.48;21.17;23.58;25.32;33.14;39.15;17.07;16.86;16.04;15.76;18.37;23.28;26.36;30.61;33.43;16.68;13.11;14.54;16.47;16.75;19.09;18.58;20.4;14.21;15.16;15.18;16.02;14.37;15.44;13.8;14.2;15.48;15.11;15.93;17.85;15.1;17.04;13.44;13.57;17.31;11.61;12.2;13.15;12.63;13.16;15.64;18.59;19.74;19.21;12.16;11.15;13.4;13.76;13.94;13.84;13.49;12.61;13.26;14.51;13.54;14.5;16.05;16.68;14.01;13.27;12.48;14.05;15.07;13.87;13.12;15.41;14.12;12.48;13.72;14.64;16.78;13.31;15.96;15.4;16.91;18.05;27.67;22.17;26.26;18.89;14.29;14.89;15.98;17.59;17.04;21.66;32.22;16.5;16.45;18.83;20.21;21.71;19.11;24.96;29.18;34.32;38.82;36.3;42.2;19.37;21.24;21.11;23.34;23.95;24.65;25.24;28.92;29.99;29.82;30.64;13.09;14.16;14.29;15.59;13.46;16.46;14.72;15.57;15.74;17.5;15.92;15.31;15.38;17.47;16.69;15.09;14.53;16.54;16.72;15.23;14.9;17.26;18.75;19.79;21.16;22.26;20.46;19.4;21.36;23.18;23.07;21.6;21.86;29.32;35.29;47.61;37.41;12.86;13.66;12.18;13.89;14.52;12.63;12.88;15.2;13.89;13.02;14.93;14.8;15.52;12.75;13.52;15.54;17.18;16.55;20.23;20.34;21.76;17.85;14.56;16.53;18.62;20.64;15.17;20.84;26.49;18.63;14.77;15.8;17.17;17.91;16.66;17.33;20.86;18.46;25.22;23.51;22.9;27.42;92.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;8;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;10;9;12;12;12;12;8;9;6;9;10;9;13;1 12;7;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;11;7;8;5;8;9;8;12;1 12;7;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;11;7;8;5;8;9;8;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AX2_A:TYR.10-.;8AX2_A:THR.11-.;8AX2_A:ALA.12-.;8AX2_A:THR.13-.;8AX2_A:PHE.14-.;8AX2_A:SER.15-.;8AX2_A:PRO.16-.;8AX2_A:TYR.17-.;8AX2_A:ALA.18-.;8AX2_A:HIS.19-.;8AX2_A:ARG.20-.;8AX2_A:VAL.21-.;8AX2_A:VAL.37-.;8AX2_A:ASP.38-.;8AX2_A:ILE.39-.;8AX2_A:LEU.40-.;8AX2_A:ARG.41-.;8AX2_A:MET.43-.;8AX2_A:PHE.47-.;8AX2_A:ASN.51-.;8AX2_A:LEU.53-.;8AX2_A:LYS.54-.;8AX2_A:LYS.55-.;8AX2_A:ILE.56-.;8AX2_A:PRO.57-.;8AX2_A:ALA.58-.;8AX2_A:ALA.79-.;8AX2_A:GLU.80-.;8AX2_A:SER.81-.;8AX2_A:LEU.82-.;8AX2_A:ALA.83-.;8AX2_A:MET.84-.;8AX2_A:GLU.116-.;8AX2_A:ASN.120-.;8AX2_A:ARG.124-.;8AX2_A:PHE.128-.;8AX2_A:PHE.168-.;8AX2_A:ARG.171-.;8AX2_A:VAL.233-.;8AX2_A:MET.235-.;8AX2_B:ALA.113-.;8AX2_B:LEU.114-.;8AX2_B:GLU.116-.;8AX2_B:ASN.117-.;8AX2_B:TYR.118-.;8AX2_C:OS..-. 1.0 0.0 0.0 0.0 0.0 False False E . 4.0 35.0 20.0 35.0 False 20.43;19.39;15.15;14.58;13.5;19.15;20.56;22.41;25.98;20.63;22.84;24.63;18.78;25.05;30.19;26.35;23.94;29.91;33.24;34.54;24.52;24.52;23.27;22.98;22.98;24.68;24.68;24.76;27.41;30.06;30.06;36.23;31.63;28.73;28.73 20.43000030517578;19.389999389648438;15.15000057220459;14.579999923706055;13.5;19.149999618530273;20.559999465942383;22.40999984741211;25.979999542236328;20.630001068115234;22.84000015258789;24.630001068115234;18.780000686645508;25.049999237060547;30.190000534057617;26.349998474121094;23.940000534057617;29.90999984741211;33.2400016784668;34.540000915527344;24.520000457763672;24.520000457763672;23.270000457763672;22.979999542236328;22.979999542236328;24.68000030517578;24.68000030517578;24.760000228881836;27.40999984741211;30.059999465942383;30.059999465942383;36.22999954223633;31.630001068115234;28.73000144958496;28.73000144958496 18.014999389648438;17.50999927520752;16.559999465942383;15.920000076293945;16.1850004196167;18.610000610351562;18.71000099182129;19.09000015258789;20.630001068115234;19.21000099182129;19.77500057220459;20.414999961853027;19.795000076293945;19.524999618530273;19.140000343322754;21.65499973297119;22.1299991607666;21.844999313354492;22.84000015258789;21.849998474121094;18.469999313354492;18.52999973297119;18.41499900817871;18.71000099182129;19.695000648498535;16.964999198913574;18.610000610351562;19.019999504089355;20.655000686645508;19.690000534057617;19.019999504089355;18.020000457763672;22.479999542236328;21.469999313354492;22.71500015258789 False 35.0 20.0 0.0 0.5603318214416504 2.113842964172364 1.62 0.21 0.18 1.18 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.8 1.25 4147.0 0.831992397517225 20.96333260969682 19.38999938964844 1.62 1.62 ? 8AX2 True 0.03 False False 8AX2_GSH_E 8ax2 2022-08-30 dimeric X-RAY DIFFRACTION TRANSFERASE 1.62 8ax2__1__1.A_1.B__1.C_1.E 8ax2 1 ion 32 12 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.E A;A 2;4 8ax2__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 0.9940999999999999;13.256;28.326 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 24 12 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_117_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.J A;A 2;6 1.A_54_49;1.A_56_51;1.A_55_50;1.A_82_77;1.A_80_75;1.A_20_15;1.A_17_12;1.A_81_76;1.B_117_113;1.B_118_114 1.A_12_7;1.A_14_9;1.A_15_10;1.A_16_11;1.A_17_12;1.A_18_13;1.A_20_15;1.A_39_34;1.A_40_35;1.A_53_48;1.A_54_49;1.A_55_50;1.A_56_51;1.A_57_52;1.A_79_74;1.A_80_75;1.A_81_76;1.A_82_77;1.A_84_79;1.A_116_111;1.A_124_119;1.B_113_109;1.B_117_113;1.B_118_114 15.0 2.05 18.0 1.38 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.78'] ['21.13'] ['0.02'] ['4.39'] ['139.12'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.51', '5.50'] ['1.45', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '29', '34', '241', '303'] ['113.38', '113.84', '114.19', '113.06', '112.74'] ['3.41', '2.33', '1.12', '3.08', '3.47'] ['0.04', '0.78', '0.63', '1.04', '0.19'] ['2.60', '-2.10', '-2.20', '-2.17', '2.48'] ['122.25', '108.95', '111.72', '106.36', '121.34'] Fail GSH -69540 288 8AX2__H__GSH 0.851 0.152 23.49 0.7 20.0 1.0 B 303.0 H 4.0 . True 0.098;0.103;0.089;0.118;0.095;0.165;0.086;0.141;0.085;0.104;0.083;0.091;0.089;0.067;0.072;0.101;0.102;0.1;0.1;0.084;0.102;0.172;0.074;0.089;0.082;0.086;0.093;0.119;0.094;0.079;0.088;0.089;0.093;0.09;0.1;0.096;0.095;0.093;0.083;0.14;0.09;0.091;0.088;0.201;0.079 0.135;0.306;-0.217;-0.137;-0.105;2.068;-0.073;1.07;-0.099;0.384;-0.254;-0.051;0.008;-0.505;-0.448;-0.246;0.209;0.157;-0.092;-0.353;0.123;0.935;-0.47;-0.036;-0.338;-0.296;-0.582;-0.175;-0.086;-0.295;-0.032;-0.009;-0.505;-0.119;0.071;0.149;-0.019;-0.505;-0.32;1.392;-0.008;-0.413;-0.157;2.255;nan 0.943;0.93;0.966;0.927;0.935;0.858;0.943;0.946;0.938;0.934;0.941;0.961;0.951;0.975;0.971;0.946;0.947;0.904;0.911;0.915;0.915;0.856;0.975;0.929;0.956;0.965;0.938;0.938;0.932;0.95;0.963;0.96;0.937;0.964;0.925;0.897;0.976;0.925;0.964;0.905;0.958;0.948;0.876;0.771;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.28 14.02;13.04;13.31;13.97;13.29;14.76;15.32;12.92;13.3;13.12;14.74;14.48;12.5;12.4;14.43;13.62;14.93;14.96;16.82;15.07;13.31;15.96;15.4;16.91;18.05;27.67;22.17;26.26;18.89;15.14;16.17;17.84;20.03;17.65;19.49;24.73;17.74;15.85;15.6;18.44;18.96;17.73;18.62;24.06;17.99;24.9;21.51;24.98;25.88;15.38;15.93;16.06;16.07;13.62;13.21;13.84;13.63;15.93;15.51;14.53;16.79;14.3;13.92;16.17;16.11;20.48;23.69;24.06;15.95;16.0;20.52;19.92;19.24;18.1;18.48;17.0;19.06;18.92;20.79;25.49;27.3;29.32;26.01;27.39;16.77;17.09;15.64;15.06;16.24;16.02;14.14;13.26;13.56;12.67;14.62;15.72;15.81;14.13;13.33;13.15;14.3;14.11;15.83;16.88;17.33;18.0;19.97;19.46;23.33;14.35;14.36;14.52;13.1;17.03;14.21;13.17;14.51;13.22;13.49;13.74;15.01;15.63;13.73;13.5;12.54;13.68;13.26;12.75;13.53;12.53;13.19;12.79;13.54;14.4;13.98;13.1;13.07;13.48;13.93;12.68;13.46;14.27;18.38;18.69;19.25;18.83;17.08;20.61;19.22;20.13;21.5;23.64;24.53;23.77;28.51;26.17;27.92;17.25;18.62;21.01;22.23;18.99;18.99;21.33;20.43;21.43;24.02;24.87;28.69;24.51;25.2;23.82;25.99;25.42;28.04;28.14;31.08;28.2;31.64;28.6;30.05;33.94;32.5;35.28;20.83;22.73;24.26;25.92;22.46;23.69;23.68;22.41;18.26;18.77;17.14;16.64;18.19;16.24;17.72;16.98;18.17;19.12;18.01;18.35;16.41;17.06;17.3;17.55;19.14;18.63;18.17;18.76;18.17;18.45;18.97;18.6;23.27;24.23;25.97;17.77;16.57;20.25;18.88;19.81;20.95;25.59;29.62;34.98;16.94;17.19;15.83;15.51;20.2;23.4;28.35;30.26;37.33;16.89;13.85;15.11;17.81;18.12;18.09;19.59;18.72;15.07;15.07;14.29;14.95;14.27;14.01;14.27;14.74;15.07;14.47;15.19;16.61;15.48;16.42;14.77;14.82;18.59;14.48;13.78;14.18;13.45;14.22;15.62;18.98;19.58;20.77;13.76;11.82;11.68;12.54;14.57;13.73;13.28;12.64;12.92;12.98;13.94;15.76;14.98;15.07;13.06;14.73;12.65;14.22;13.65;13.35;13.57;13.56;14.14;13.73;13.31;13.78;15.82;12.75;13.52;15.54;17.18;16.55;20.23;20.34;21.76;17.85;12.18;12.9;14.86;14.8;14.89;18.35;17.08;20.21;18.56;19.02;23.3;26.32;22.61;26.12;33.16;33.64;35.72;34.12;34.39;12.93;12.9;13.5;14.79;14.62;15.18;15.72;15.55;15.45;16.85;15.59;14.8;16.06;18.1;17.75;14.34;14.73;13.73;15.98;15.22;14.68;17.52;23.0;24.04;25.85;23.87;24.0;24.31;22.97;32.19;32.43;35.24;38.15;36.87;40.16;52.87;34.31;88.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;10;9;12;12;12;8;9;1 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;7;8;1 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;7;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AX2_A:THR.110-.;8AX2_A:ALA.113-.;8AX2_A:LEU.114-.;8AX2_A:GLU.116-.;8AX2_A:ASN.117-.;8AX2_A:TYR.118-.;8AX2_B:TYR.10-.;8AX2_B:THR.11-.;8AX2_B:ALA.12-.;8AX2_B:PHE.14-.;8AX2_B:SER.15-.;8AX2_B:PRO.16-.;8AX2_B:TYR.17-.;8AX2_B:ALA.18-.;8AX2_B:HIS.19-.;8AX2_B:ARG.20-.;8AX2_B:VAL.21-.;8AX2_B:VAL.37-.;8AX2_B:ASP.38-.;8AX2_B:ILE.39-.;8AX2_B:LEU.40-.;8AX2_B:ARG.41-.;8AX2_B:MET.43-.;8AX2_B:PHE.47-.;8AX2_B:ASN.51-.;8AX2_B:LEU.53-.;8AX2_B:LYS.54-.;8AX2_B:LYS.55-.;8AX2_B:ILE.56-.;8AX2_B:PRO.57-.;8AX2_B:ALA.58-.;8AX2_B:ALA.79-.;8AX2_B:GLU.80-.;8AX2_B:SER.81-.;8AX2_B:LEU.82-.;8AX2_B:ALA.83-.;8AX2_B:MET.84-.;8AX2_B:GLU.116-.;8AX2_B:ASN.120-.;8AX2_B:PHE.128-.;8AX2_B:PHE.168-.;8AX2_B:ARG.171-.;8AX2_B:VAL.233-.;8AX2_B:MET.235-.;8AX2_F:OS..-. 1.0 0.0 0.0 0.0 0.0 False False H . 4.0 35.0 20.0 35.0 False 20.35;18.25;14.88;12.74;15.0;19.78;19.66;22.1;25.63;22.82;26.36;22.87;19.07;25.4;33.96;27.58;23.93;31.92;34.67;32.88;24.43;24.43;21.9;23.73;23.73;23.59;23.59;27.39;31.63;30.48;30.48;40.75;33.1;28.71;28.71 20.349998474121094;18.25;14.880000114440918;12.739999771118164;15.0;19.780000686645508;19.65999984741211;22.100000381469727;25.630001068115234;22.81999969482422;26.35999870300293;22.869998931884766;19.06999969482422;25.399999618530273;33.96000289916992;27.579999923706055;23.93000030517578;31.920000076293945;34.66999816894531;32.880001068115234;24.43000030517578;24.43000030517578;21.899999618530273;23.73000144958496;23.73000144958496;23.59000015258789;23.59000015258789;27.389999389648438;31.630001068115234;30.479999542236328;30.479999542236328;40.75;33.099998474121094;28.71000099182129;28.71000099182129 17.844999313354492;17.77500057220459;16.649999618530273;15.829999923706055;15.260000228881836;18.349998474121094;18.979999542236328;19.585000038146973;20.24000072479248;19.59000015258789;20.215001106262207;20.215001106262207;20.085000038146973;19.524999618530273;19.0649995803833;22.52500057220459;22.869998931884766;23.13499927520752;23.59000015258789;23.59000015258789;17.740001678466797;17.329999923706055;18.559999465942383;19.619999885559082;18.125;17.329999923706055;18.755000114440918;19.06999969482422;20.90000057220459;20.085000038146973;18.989999771118164;20.200000762939453;22.844999313354492;23.59000015258789;22.100000381469727 False 35.0 20.0 0.0 0.5508553981781006 2.113842964172364 1.62 0.21 0.18 1.18 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.8 1.25 4147.0 0.831992397517225 20.96333260969682 19.38999938964844 1.62 1.62 ? 8AX2 True 0.03 False False 8AX2_GSH_H 8ax2 2022-08-30 dimeric X-RAY DIFFRACTION TRANSFERASE 1.62 8ax2__1__1.A_1.B__1.F_1.H 8ax2 1 ion 29 12 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.F;1.H B;B 2;4 8ax2__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 11.5962;-1.4804;11.73835 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 23 12 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.K;1.F B;B 6;2 1.B_116_112;1.B_80_76;1.B_55_51;1.B_17_13;1.B_81_77;1.B_20_16;1.B_82_78;1.B_56_52;1.A_117_112 1.A_113_108;1.A_117_112;1.A_118_113;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_84_80;1.B_116_112 15.0 2.09 18.0 1.36 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.24'] ['19.38'] ['0.02'] ['4.39'] ['134.93'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.26', '-2.09', '5.53'] ['1.45', '1.19', '1.45'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '34', '303'] ['113.84', '116.54', '114.19', '112.74'] ['2.33', '2.02', '1.12', '3.47'] ['1.00', '0.06', '0.25', '0.09'] ['-2.19', '2.06', '-2.99', '2.09'] ['108.73', '120.70', '110.84', '120.01'] Fail GSH -79117 170 7DKP__E__GSH 0.975 0.067 10.75 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.061;0.064;0.056;0.054;0.078;0.072;0.054;0.07;0.075;0.051;0.072;0.08;0.049;0.057;0.058;0.058;0.071;0.069;0.116;0.079;0.07;0.076;0.067;0.065;0.057;0.067;0.08;0.054;0.07;0.129;0.064;0.06;0.069;0.068;0.121;0.079;0.081;0.062;0.069;0.071;0.061;0.069;0.066;0.103;0.118;0.132;0.076;0.076 -0.867;-0.511;-0.653;-0.628;-0.181;-0.265;-0.628;-0.569;-0.757;-0.767;-0.509;-0.238;-0.854;-0.713;-0.596;-0.623;-0.595;-0.858;0.193;-0.21;-0.358;-0.392;-0.488;-0.468;-0.943;-0.422;-0.209;-0.765;-0.582;0.701;-0.75;-0.676;-0.357;-0.422;0.013;-0.69;-0.42;-0.582;-0.656;-0.341;-0.556;-0.326;-0.709;-0.231;0.002;0.434;-0.649;-0.377 0.973;0.97;0.981;0.988;0.983;0.969;0.993;0.976;0.975;0.984;0.969;0.954;0.987;0.981;0.981;0.978;0.97;0.977;0.892;0.968;0.977;0.956;0.974;0.975;0.984;0.978;0.943;0.98;0.978;0.937;0.985;0.974;0.967;0.975;0.931;0.942;0.96;0.979;0.958;0.959;0.972;0.976;0.968;0.939;0.93;0.928;0.959;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8888888888888888;0.9090909090909091;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;11;7;8;13;7;9;10;6;9;9;9;9;6;8;10;10;10;8;8;9;9;8;10;7;9;9;9;9;9;12;13;12;10;10;10;9;12;7;8;6;9;10;10;12;10;9 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8;11;6;7;5;8;9;9;11;9;8 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8;11;6;7;5;8;9;9;11;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DKP_A:ILE.5-.;7DKP_A:TYR.6-.;7DKP_A:HIS.8-.;7DKP_A:CYS.9-.;7DKP_A:PRO.10-.;7DKP_A:TYR.11-.;7DKP_A:CYS.12-.;7DKP_A:LEU.13-.;7DKP_A:LYS.14-.;7DKP_A:ALA.15-.;7DKP_A:LEU.32-.;7DKP_A:ASN.33-.;7DKP_A:ASP.34-.;7DKP_A:ASP.35-.;7DKP_A:ALA.36-.;7DKP_A:PRO.39-.;7DKP_A:GLN.45-.;7DKP_A:LYS.46-.;7DKP_A:GLN.47-.;7DKP_A:VAL.48-.;7DKP_A:PRO.49-.;7DKP_A:ILE.50-.;7DKP_A:MET.59-.;7DKP_A:PRO.60-.;7DKP_A:GLU.61-.;7DKP_A:SER.62-.;7DKP_A:MET.63-.;7DKP_A:ASP.64-.;7DKP_A:ILE.65-.;7DKP_A:ASN.98-.;7DKP_A:LEU.102-.;7DKP_A:PHE.105-.;7DKP_A:TYR.121-.;7DKP_A:PHE.122-.;7DKP_A:LYS.125-.;7DKP_A:LYS.126-.;7DKP_A:GLN.174-.;7DKP_A:ASN.181-.;7DKP_C:ARG.82-.;7DKP_C:SER.83-.;7DKP_C:PRO.84-.;7DKP_C:ALA.85-.;7DKP_C:ILE.86-.;7DKP_C:GLU.87-.;7DKP_C:GLU.88-.;7DKP_C:ARG.91-.;7DKP_C:GLU.170-.;7DKP_C:ASP.171-. 2.0 2.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 9.99;8.89;9.04;8.39;10.08;9.17;9.02;9.64;11.21;9.19;9.72;10.6;10.34;10.9;13.95;10.32;10.33;14.06;15.88;14.2 9.989999771118164;8.890000343322754;9.039999961853027;8.390000343322754;10.079999923706055;9.170000076293945;9.020000457763672;9.640000343322754;11.210000038146973;9.190000534057617;9.720000267028809;10.600000381469727;10.34000015258789;10.899999618530273;13.949999809265137;10.320000648498535;10.329999923706055;14.0600004196167;15.880000114440918;14.199999809265137 10.37000036239624;10.079999923706055;9.850000381469727;9.039999961853027;9.680000305175781;10.039999961853027;9.760000228881836;10.039999961853027;10.345000267028809;9.62000036239624;9.800000190734863;10.029999732971191;9.680000305175781;9.220000267028809;8.985000133514404;10.680000305175781;10.924999713897705;10.600000381469727;10.380000114440918;10.119999885559082 False 20.0 20.0 0.0 0.5753800868988037 2.6275436878204346 1.45 0.1604 0.1383 1.06 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 0.0 8339.0 0.8078727486734346 13.801560832318998 10.960000038146973 1.45 1.449 ? 7DKP True 0.0220999999999999 False True 7DKP_GSH_E 7dkp 2020-11-25 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.6 1.45 7dkp__1__1.A__1.E 7dkp 1 artifact 18 12 1.A A 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.A A 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.E A 2 7dkp__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 10.189699999999998;-31.037100000000002;20.504599999999996 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 12 1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_121_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_11_type:hydrophobic_contacts;1.A_11_type:hydrophobic_contacts;1.A_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.A A 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.L A 4 1.A_63_62;1.A_11_10;1.A_61_60;1.A_47_46;1.A_121_120;1.A_46_45;1.A_48_47;1.A_62_61 1.A_6_5;1.A_8_7;1.A_9_8;1.A_10_9;1.A_11_10;1.A_12_11;1.A_14_13;1.A_33_32;1.A_46_45;1.A_47_46;1.A_48_47;1.A_49_48;1.A_60_59;1.A_61_60;1.A_62_61;1.A_63_62;1.A_121_120;1.A_126_125 15.0 2.15 18.0 1.5 23.0 ['O2,C2,N3,CA3'] ['1624'] ['18.83'] ['7.11'] ['0.97'] ['3.14'] ['-24.36'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'C2,N3', 'O31,C3'] ['7199', '10000', '10000', '1637', '9832'] ['1.30', '1.23', '1.23', '1.33', '1.22'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.04', '4.53', '5.36', '3.67', '2.16'] ['1.23', '1.32', '1.34', '1.41', '1.29'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'O31,C3,CA3', 'O32,C3,CA3'] ['2669', '471', '85', '303', '303'] ['122.02', '115.83', '109.76', '122.68', '112.74'] ['1.83', '1.73', '2.06', '4.04', '3.47'] ['0.28', '0.06', '0.62', '0.37', '0.25'] ['-2.83', '2.32', '-2.67', '-2.20', '2.32'] ['116.84', '119.85', '104.25', '113.80', '120.79'] ['SG2'] ['2.46'] ['0.68'] ['3'] Pass GSH -79119 172 7DKP__G__GSH 0.978 0.062 11.02 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.066;0.065;0.059;0.053;0.062;0.066;0.062;0.079;0.071;0.057;0.057;0.077;0.053;0.05;0.072;0.061;0.088;0.065;0.094;0.084;0.065;0.091;0.065;0.055;0.056;0.059;0.069;0.063;0.079;0.12;0.068;0.059;0.068;0.083;0.099;0.062;0.072;0.059 -0.709;-0.48;-0.594;-0.659;-0.534;-0.449;-0.375;-0.298;-0.824;-0.62;-0.961;-0.295;-0.783;-0.836;-0.252;-0.556;-0.298;-0.925;-0.193;-0.06;-0.468;0.082;-0.531;-0.689;-0.958;-0.582;-0.445;-0.607;-0.297;0.529;-0.63;-0.708;-0.388;0.054;-0.355;-0.975;-0.578;-0.64 0.972;0.967;0.974;0.99;0.981;0.968;0.991;0.969;0.969;0.978;0.986;0.949;0.985;0.984;0.964;0.98;0.949;0.967;0.933;0.967;0.966;0.953;0.981;0.979;0.983;0.98;0.972;0.976;0.978;0.952;0.975;0.97;0.959;0.969;0.948;0.962;0.961;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8888888888888888;1.0;1.0;1.0 7.14;6.64;6.66;7.03;6.91;8.09;7.41;9.0;6.3;7.39;8.1;8.3;7.92;8.09;8.36;8.82;10.12;9.7;11.21;13.85;7.49;7.42;7.96;7.73;7.5;7.93;7.98;7.8;8.85;8.76;7.97;8.58;8.13;8.89;8.46;11.22;7.66;7.75;7.57;6.96;8.38;8.16;8.05;6.94;6.94;6.95;7.73;7.94;8.54;9.77;9.6;11.54;11.42;12.05;16.84;6.94;7.13;6.79;6.89;6.34;8.34;7.46;6.87;7.27;7.76;7.73;7.59;8.21;8.45;8.06;7.74;7.92;7.57;8.5;9.6;9.98;10.93;12.01;8.17;8.04;8.6;9.49;7.41;8.95;8.6;8.47;8.46;9.78;9.87;11.06;11.49;8.21;7.98;8.66;8.73;9.23;12.57;16.4;15.32;8.12;8.88;9.15;10.56;9.7;11.21;10.24;11.71;8.22;8.36;8.47;9.36;8.74;9.89;9.4;10.41;8.75;9.09;8.96;10.28;9.56;8.21;8.68;9.2;9.56;8.9;8.78;8.28;12.47;12.88;10.89;10.32;15.62;21.66;24.56;31.11;19.96;10.44;9.88;9.56;9.8;9.7;10.58;11.38;13.03;14.18;9.97;10.1;9.38;9.82;10.86;12.27;15.19;21.55;14.95;8.47;7.89;8.07;8.43;8.77;9.47;9.82;7.43;7.21;7.08;7.34;6.96;7.2;7.36;7.24;7.25;7.5;7.68;7.94;8.44;8.14;9.03;9.1;9.36;9.35;9.27;10.11;10.83;11.68;11.99;9.1;9.0;8.57;8.8;9.88;9.55;9.77;8.21;7.87;7.48;7.84;7.81;8.87;9.91;11.89;11.6;7.36;7.65;7.84;7.73;8.25;9.15;8.92;9.09;8.44;9.97;10.16;12.78;15.9;13.06;8.47;9.17;8.83;9.75;9.91;12.16;14.77;14.49;7.69;7.62;7.35;8.02;7.21;7.55;8.03;7.93;8.38;9.01;8.45;8.27;10.68;13.8;18.08;20.31;7.6;7.82;8.06;7.84;8.91;10.0;10.61;12.26;7.54;7.58;7.86;8.34;7.37;7.25;8.15;8.12;8.74;8.15;8.74;10.09;10.29;9.83;10.59;10.01;11.28;11.28;12.47;12.22;13.74;13.45;17.71;10.12;9.01;8.83;10.26;8.9;8.54;9.04;9.08;9.1;9.09;9.28;11.56;12.25;12.51;14.29;14.66;17.65;21.32;23.0;0.5;12.21;12.72;13.07;13.47;13.11;14.46;16.16;20.01;22.6;7.91;8.93;8.98;12.03;10.97;12.17;13.38;16.28;18.33;6.22;7.07;7.13;7.17;7.12;7.37;8.02;7.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;11;7;8;13;7;9;10;6;9;9;9;9;6;8;10;10;10;8;8;9;9;8;10;7;9;9;9;9;9;12;13;12;10;10;10;9 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DKP_B:ILE.5-.;7DKP_B:TYR.6-.;7DKP_B:HIS.8-.;7DKP_B:CYS.9-.;7DKP_B:PRO.10-.;7DKP_B:TYR.11-.;7DKP_B:CYS.12-.;7DKP_B:LEU.13-.;7DKP_B:LYS.14-.;7DKP_B:ALA.15-.;7DKP_B:LEU.32-.;7DKP_B:ASN.33-.;7DKP_B:ASP.34-.;7DKP_B:ASP.35-.;7DKP_B:ALA.36-.;7DKP_B:PRO.39-.;7DKP_B:GLN.45-.;7DKP_B:LYS.46-.;7DKP_B:GLN.47-.;7DKP_B:VAL.48-.;7DKP_B:PRO.49-.;7DKP_B:ILE.50-.;7DKP_B:MET.59-.;7DKP_B:PRO.60-.;7DKP_B:GLU.61-.;7DKP_B:SER.62-.;7DKP_B:MET.63-.;7DKP_B:ASP.64-.;7DKP_B:ILE.65-.;7DKP_B:ASN.98-.;7DKP_B:LEU.102-.;7DKP_B:PHE.105-.;7DKP_B:TYR.121-.;7DKP_B:PHE.122-.;7DKP_B:LYS.125-.;7DKP_B:LYS.126-.;7DKP_B:GLN.174-.;7DKP_B:ASN.181-. 1.0 1.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 9.24;8.59;8.9;8.26;9.49;8.88;8.83;10.25;11.13;10.01;10.07;10.07;11.09;11.2;14.24;10.96;12.71;14.99;15.77;15.73 9.239999771118164;8.59000015258789;8.899999618530273;8.260000228881836;9.489999771118164;8.880000114440918;8.829999923706055;10.25;11.130000114440918;10.010000228881836;10.069999694824219;10.069999694824219;11.09000015258789;11.199999809265137;14.239999771118164;10.960000038146973;12.710000038146973;14.989999771118164;15.769999504089355;15.729999542236328 9.880000114440918;9.519999980926514;9.09000015258789;8.90999984741211;8.960000038146973;9.600000381469727;9.424999713897705;9.650000095367432;10.039999961853027;9.479999542236328;9.699999809265137;10.1850004196167;9.969999313354492;9.070000171661377;8.825000286102295;11.164999961853027;11.25;10.960000038146973;10.925000190734863;10.110000610351562 False 20.0 20.0 0.0 0.4740180969238281 2.6275436878204346 1.45 0.1604 0.1383 1.06 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 0.0 8339.0 0.8078727486734346 13.801560832318998 10.960000038146973 1.45 1.449 ? 7DKP True 0.0220999999999999 False True 7DKP_GSH_G 7dkp 2020-11-25 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.6 1.45 7dkp__2__1.B__1.G 7dkp 2 artifact 18 14 1.B B 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.B B 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.G B 2 7dkp__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -7.52285;3.9740999999999986;37.123000000000005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 14 1.B_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_11_type:hydrophobic_contacts;1.B_11_type:hydrophobic_contacts;1.B_47_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_126_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.B_126_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.B B 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.M B 4 1.B_63_62;1.B_11_10;1.B_61_60;1.B_47_46;1.B_46_45;1.B_48_47;1.B_126_125;1.B_62_61 1.B_6_5;1.B_8_7;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_14_13;1.B_33_32;1.B_46_45;1.B_47_46;1.B_48_47;1.B_49_48;1.B_60_59;1.B_61_60;1.B_62_61;1.B_63_62;1.B_121_120;1.B_126_125 15.0 1.93 18.0 1.26 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.04'] ['48.80'] ['0.13'] ['4.28'] ['-26.40'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'O32,C3'] ['10000', '1901', '10000', '1637', '9831'] ['1.23', '1.34', '1.23', '1.33', '1.30'] ['0.02', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['4.61', '2.11', '4.30', '2.36', '-2.05'] ['1.32', '1.38', '1.31', '1.38', '1.23'] ['C2,CA2,N2', 'O31,C3,CA3', 'O32,C3,CA3'] ['3342', '303', '303'] ['111.16', '122.68', '112.74'] ['2.72', '4.04', '3.47'] ['0.08', '0.15', '0.31'] ['-2.76', '-2.10', '2.34'] ['103.64', '114.20', '120.85'] ['SG2'] ['2.46'] ['0.82'] ['0'] Pass GSH -79121 174 7DKP__I__GSH 0.966 0.071 10.79 1.0 20.0 1.0 C 301.0 I 2.0 . True 0.093;0.046;0.055;0.057;0.071;0.084;0.11;0.116;0.074;0.058;0.072;0.081;0.062;0.059;0.055;0.068;0.053;0.059;0.065;0.057;0.063;0.054;0.052;0.059;0.061;0.052;0.12;0.056;0.134;0.067;0.057;0.067;0.098;0.061;0.068;0.067;0.054;0.072;0.064;0.13;0.067;0.058;0.073;0.065;0.094;0.085;0.066;0.055 -0.24;-0.843;-0.689;-0.62;-0.551;-0.525;-0.122;0.157;-0.68;-0.695;-0.519;0.012;-0.535;-0.47;-0.689;-0.388;-0.659;-0.901;-0.925;-0.62;-0.78;-0.736;-0.801;-0.677;-0.522;-0.755;0.263;-1.075;0.508;-0.571;-0.645;-0.677;0.178;-0.556;-0.772;-0.422;-0.768;-0.448;-0.772;0.72;-0.66;-0.74;-0.234;-0.517;-0.439;-0.59;-0.683;-0.716 0.947;0.986;0.979;0.975;0.972;0.956;0.935;0.946;0.965;0.977;0.959;0.958;0.968;0.981;0.987;0.972;0.991;0.969;0.969;0.978;0.969;0.977;0.984;0.97;0.971;0.976;0.925;0.981;0.904;0.975;0.973;0.965;0.948;0.97;0.976;0.969;0.98;0.968;0.976;0.91;0.96;0.973;0.952;0.968;0.945;0.946;0.963;0.985 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.56;12.55;12.59;15.57;12.64;14.0;13.83;16.92;20.31;22.71;21.91;10.82;10.49;10.18;9.63;11.28;12.04;9.35;9.13;9.11;8.61;10.01;11.2;10.71;9.3;9.49;9.01;9.0;10.07;8.49;8.51;8.71;8.83;9.2;9.18;8.65;9.55;9.25;10.52;8.77;8.68;12.96;19.45;22.0;21.41;27.88;8.96;9.96;9.05;9.55;14.19;19.4;27.36;35.96;30.61;8.57;10.95;9.97;10.53;13.62;17.25;22.39;26.98;26.69;29.77;23.23;9.92;10.04;9.09;9.41;11.97;14.19;18.95;20.71;20.42;8.86;8.19;7.8;8.41;8.35;9.95;10.94;10.83;8.38;8.28;7.71;8.05;8.74;9.8;9.45;10.45;8.14;8.57;8.67;9.2;9.0;9.88;9.22;11.55;11.26;12.26;14.29;15.59;8.92;8.85;8.77;9.21;9.23;9.87;10.74;9.67;11.07;10.14;9.43;9.76;8.73;9.11;9.76;12.14;7.46;7.72;7.58;8.93;7.63;8.18;7.79;7.98;8.04;8.15;9.02;8.54;9.0;9.73;10.05;10.98;10.74;11.99;13.97;8.05;8.18;8.32;8.13;7.98;8.64;8.13;8.54;8.42;8.64;8.78;9.2;9.75;9.58;8.51;8.97;9.06;8.7;9.08;9.3;10.7;11.87;12.35;9.11;9.57;9.38;10.38;9.74;10.15;10.52;10.14;9.68;11.44;12.53;15.3;13.3;9.43;9.59;9.47;9.94;11.4;13.02;16.29;17.02;9.7;10.43;10.44;10.41;10.57;11.11;11.34;12.05;9.31;9.45;9.25;9.17;9.8;10.93;11.26;12.24;9.3;9.18;10.05;9.48;9.05;8.97;8.85;8.83;9.69;8.96;9.0;8.51;10.9;12.95;10.17;9.42;18.05;20.53;23.72;31.48;21.34;9.83;9.23;9.36;9.55;9.92;10.06;10.59;12.82;13.5;10.43;11.59;11.27;12.63;13.54;17.18;19.76;24.66;19.25;9.67;8.99;8.07;8.25;9.25;9.97;9.05;7.61;7.6;7.68;8.25;8.35;8.03;8.0;7.66;7.64;8.3;8.69;8.6;8.45;9.72;8.3;11.72;13.1;11.86;10.77;15.8;20.72;23.23;21.55;9.88;10.9;9.89;9.16;11.31;11.81;11.29;9.58;9.04;8.11;8.24;9.64;10.58;10.17;11.32;11.56;7.81;8.58;8.52;7.77;9.11;9.89;9.51;11.01;10.05;11.38;12.75;14.79;17.42;15.72;9.23;9.97;9.29;10.11;10.82;12.84;15.18;15.42;9.49;9.07;8.44;8.75;8.81;9.53;8.61;10.44;9.94;10.53;10.83;10.09;12.1;18.22;20.8;23.41;8.64;9.04;9.73;9.26;10.07;10.7;12.27;12.62;9.96;9.38;9.84;10.09;8.86;8.42;8.47;8.19;8.93;8.46;8.85;11.64;11.64;11.2;11.28;11.63;12.92;13.89;15.07;14.43;15.6;15.63;17.15;10.29;11.0;10.59;10.74;9.93;9.96;9.95;9.65;11.11;10.81;10.83;12.61;14.36;14.79;15.71;16.22;19.5;24.95;29.54;35.4;14.12;14.4;16.35;18.34;15.24;17.22;19.26;23.68;26.71;8.18;8.76;8.89;11.03;9.63;10.52;12.29;13.62;17.2;7.72;8.01;7.96;8.07;8.33;7.8;9.26;8.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;8;6;9;10;10;12;10;9;9;13;11;7;8;13;7;9;10;6;9;9;9;9;6;8;10;10;10;8;8;9;9;8;10;7;9;9;9;9;9;12;13;12;10;10;10;9 11;6;7;5;8;9;9;11;9;8;8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 11;6;7;5;8;9;9;11;9;8;8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DKP_A:ARG.82-.;7DKP_A:SER.83-.;7DKP_A:PRO.84-.;7DKP_A:ALA.85-.;7DKP_A:ILE.86-.;7DKP_A:GLU.87-.;7DKP_A:GLU.88-.;7DKP_A:ARG.91-.;7DKP_A:GLU.170-.;7DKP_A:ASP.171-.;7DKP_C:ILE.5-.;7DKP_C:TYR.6-.;7DKP_C:HIS.8-.;7DKP_C:CYS.9-.;7DKP_C:PRO.10-.;7DKP_C:TYR.11-.;7DKP_C:CYS.12-.;7DKP_C:LEU.13-.;7DKP_C:LYS.14-.;7DKP_C:ALA.15-.;7DKP_C:LEU.32-.;7DKP_C:ASN.33-.;7DKP_C:ASP.34-.;7DKP_C:ASP.35-.;7DKP_C:ALA.36-.;7DKP_C:PRO.39-.;7DKP_C:GLN.45-.;7DKP_C:LYS.46-.;7DKP_C:GLN.47-.;7DKP_C:VAL.48-.;7DKP_C:PRO.49-.;7DKP_C:ILE.50-.;7DKP_C:MET.59-.;7DKP_C:PRO.60-.;7DKP_C:GLU.61-.;7DKP_C:SER.62-.;7DKP_C:MET.63-.;7DKP_C:ASP.64-.;7DKP_C:ILE.65-.;7DKP_C:ASN.98-.;7DKP_C:LEU.102-.;7DKP_C:PHE.105-.;7DKP_C:TYR.121-.;7DKP_C:PHE.122-.;7DKP_C:LYS.125-.;7DKP_C:LYS.126-.;7DKP_C:GLN.174-.;7DKP_C:ASN.181-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 9.32;8.75;9.11;8.56;9.24;9.13;8.96;10.12;9.61;9.33;10.17;11.08;11.21;11.3;15.15;11.01;11.53;13.97;14.37;13.96 9.320000648498535;8.75;9.110000610351562;8.5600004196167;9.239999771118164;9.130000114440918;8.960000038146973;10.120000839233398;9.610000610351562;9.329999923706055;10.170000076293945;11.079999923706055;11.210000038146973;11.300000190734863;15.15000057220459;11.010000228881836;11.529999732971191;13.969999313354492;14.369999885559082;13.960000038146973 10.820000648498535;10.724999904632568;10.120000839233398;9.885000228881836;10.120000839233398;10.489999771118164;9.890000343322754;10.03000020980835;10.615000247955322;9.890000343322754;10.130000591278076;10.650000095367432;10.170000076293945;9.880000114440918;9.744999885559082;11.264999866485596;12.200000286102295;11.399999618530273;11.269999504089355;11.110000610351562 False 20.0 20.0 0.0 0.5897815227508545 2.6275436878204346 1.45 0.1604 0.1383 1.06 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 0.0 8339.0 0.8078727486734346 13.801560832318998 10.960000038146973 1.45 1.449 ? 7DKP True 0.0220999999999999 False True 7DKP_GSH_I 7dkp 2020-11-25 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.6 1.45 7dkp__3__1.C__1.I 7dkp 3 artifact 18 13 1.C C 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.C C 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.I C 2 7dkp__3__1.I 1 I GSH SMALLMOLECULE cofactor 11 34.1093;-38.59565;21.984 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 18 13 1.C_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_61_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_62_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_11_type:hydrophobic_contacts;1.C_11_type:hydrophobic_contacts;1.C_33_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_47_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_121_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_121_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.C C 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.N C 4 1.C_63_62;1.C_11_10;1.C_61_60;1.C_47_46;1.C_121_120;1.C_46_45;1.C_48_47;1.C_62_61;1.C_33_32 1.C_6_5;1.C_8_7;1.C_9_8;1.C_10_9;1.C_11_10;1.C_12_11;1.C_14_13;1.C_33_32;1.C_46_45;1.C_47_46;1.C_48_47;1.C_49_48;1.C_60_59;1.C_61_60;1.C_62_61;1.C_63_62;1.C_121_120;1.C_126_125 15.0 1.32 18.0 0.99 23.0 ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-3.79', '-3.00'] ['1.18', '1.20'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.07'] ['2.17'] ['114.37'] ['SG2'] ['2.54'] ['0.76'] ['2'] Pass GSH -79122 175 7DKP__J__GSH 0.975 0.059 11.35 1.0 20.0 1.0 D 301.0 J 2.0 . True 0.082;0.066;0.057;0.053;0.067;0.059;0.059;0.06;0.062;0.061;0.07;0.056;0.066;0.06;0.053;0.061;0.083;0.06;0.093;0.078;0.066;0.067;0.067;0.064;0.059;0.063;0.066;0.06;0.073;0.076;0.061;0.063;0.068;0.065;0.098;0.092;0.065;0.051 -0.203;-0.449;-0.633;-0.659;-0.424;-0.665;-0.47;-0.87;-0.975;-0.522;-0.569;-0.697;-0.554;-0.66;-0.718;-0.556;-0.385;-1.008;-0.21;-0.24;-0.446;-0.677;-0.488;-0.49;-0.912;-0.502;-0.51;-0.66;-0.487;-0.314;-0.84;-0.581;-0.388;-0.517;-0.372;-0.472;-0.701;-0.793 0.957;0.961;0.978;0.985;0.965;0.98;0.994;0.979;0.974;0.972;0.977;0.979;0.972;0.978;0.983;0.973;0.942;0.967;0.937;0.955;0.968;0.973;0.976;0.967;0.985;0.972;0.96;0.971;0.962;0.961;0.977;0.966;0.965;0.962;0.965;0.922;0.962;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.73;7.76;8.26;8.45;8.43;9.65;9.03;10.49;8.17;8.07;8.38;8.43;8.19;8.59;9.1;9.77;9.6;9.72;11.17;12.86;8.93;8.66;9.38;9.74;8.32;8.66;9.11;9.08;9.27;9.92;9.05;9.05;9.23;8.31;9.05;11.9;8.6;9.7;8.1;8.27;9.06;8.73;9.25;8.64;8.54;8.28;8.9;9.06;9.19;10.1;10.04;11.14;11.52;12.07;14.78;9.12;8.28;8.17;7.83;8.06;8.69;8.08;8.22;7.98;8.44;8.22;8.85;10.52;9.01;8.2;8.75;9.09;8.76;8.89;9.63;10.96;13.17;14.13;8.42;8.62;9.25;9.53;9.32;10.26;10.9;10.05;10.69;12.31;13.37;15.37;14.03;9.73;9.93;10.07;11.1;10.3;12.51;14.61;13.76;10.19;11.34;12.34;12.66;11.02;13.09;12.77;17.94;10.72;11.48;11.07;11.19;11.91;13.18;11.83;13.21;10.73;12.09;10.97;11.22;12.66;9.63;10.2;10.38;10.35;9.6;9.94;9.43;11.49;11.84;11.37;11.01;14.83;16.26;17.57;24.57;15.89;10.55;10.18;10.21;10.6;10.42;10.45;10.86;11.61;12.9;9.03;9.95;9.3;10.93;10.81;12.72;14.06;16.2;13.71;8.97;8.85;8.13;8.98;9.69;10.79;9.91;8.08;7.84;8.62;8.19;8.22;7.94;7.92;7.87;7.99;7.93;8.42;8.45;9.44;9.94;9.51;9.59;9.77;10.28;9.57;10.01;11.21;12.51;12.65;10.38;10.18;10.54;9.76;11.72;11.0;11.01;9.1;8.98;8.41;8.8;9.31;10.62;11.71;11.71;12.35;8.6;8.69;8.92;8.88;8.63;9.62;10.02;10.51;10.19;11.6;12.18;14.21;17.8;13.02;9.42;10.26;10.24;10.87;11.12;12.62;16.17;14.9;9.83;8.48;9.09;8.88;8.2;8.06;8.4;8.47;10.11;10.73;9.96;9.07;12.25;14.5;17.06;18.18;8.84;9.59;9.05;9.07;9.59;10.79;11.47;11.77;9.7;9.62;10.32;9.95;10.31;9.63;10.88;10.18;10.65;10.25;10.18;12.38;12.65;11.74;11.88;13.84;14.56;14.82;17.27;17.1;17.99;18.83;21.89;11.76;11.24;12.52;12.29;11.46;11.09;11.25;11.85;11.05;11.69;11.73;14.54;16.32;16.87;18.37;19.16;21.74;25.66;29.0;34.41;16.73;17.38;17.72;18.95;17.27;20.43;23.59;26.62;30.96;8.29;9.38;9.1;12.58;10.27;11.76;13.01;14.27;18.93;8.12;8.34;8.2;8.23;8.06;9.19;9.14;9.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;11;7;8;13;7;9;10;6;9;9;9;9;6;8;10;10;10;8;8;9;9;8;10;7;9;9;9;9;9;12;13;12;10;10;10;9 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 8;12;10;6;7;12;6;8;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DKP_D:ILE.5-.;7DKP_D:TYR.6-.;7DKP_D:HIS.8-.;7DKP_D:CYS.9-.;7DKP_D:PRO.10-.;7DKP_D:TYR.11-.;7DKP_D:CYS.12-.;7DKP_D:LEU.13-.;7DKP_D:LYS.14-.;7DKP_D:ALA.15-.;7DKP_D:LEU.32-.;7DKP_D:ASN.33-.;7DKP_D:ASP.34-.;7DKP_D:ASP.35-.;7DKP_D:ALA.36-.;7DKP_D:PRO.39-.;7DKP_D:GLN.45-.;7DKP_D:LYS.46-.;7DKP_D:GLN.47-.;7DKP_D:VAL.48-.;7DKP_D:PRO.49-.;7DKP_D:ILE.50-.;7DKP_D:MET.59-.;7DKP_D:PRO.60-.;7DKP_D:GLU.61-.;7DKP_D:SER.62-.;7DKP_D:MET.63-.;7DKP_D:ASP.64-.;7DKP_D:ILE.65-.;7DKP_D:ASN.98-.;7DKP_D:LEU.102-.;7DKP_D:PHE.105-.;7DKP_D:TYR.121-.;7DKP_D:PHE.122-.;7DKP_D:LYS.125-.;7DKP_D:LYS.126-.;7DKP_D:GLN.174-.;7DKP_D:ASN.181-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 8.82;9.19;10.12;8.57;9.4;9.39;8.97;9.94;11.15;10.1;10.88;12.12;12.23;11.87;15.27;11.45;12.54;14.42;15.02;15.53 8.820000648498535;9.190000534057617;10.120000839233398;8.569999694824219;9.399999618530273;9.390000343322754;8.969999313354492;9.9399995803833;11.15000057220459;10.100000381469727;10.880000114440918;12.120000839233398;12.229999542236328;11.869999885559082;15.269999504089355;11.449999809265137;12.539999961853027;14.420000076293945;15.020000457763672;15.529999732971191 10.180000305175781;10.100000381469727;9.849999904632568;9.660000324249268;9.9399995803833;10.03000020980835;9.924999713897705;10.039999961853027;10.845000267028809;9.699999809265137;9.944999694824219;10.789999961853027;10.5;9.75499963760376;9.600000381469727;11.170000076293945;11.884999752044678;11.309999942779541;11.869999885559082;11.125000476837158 False 20.0 20.0 0.0 0.4818751811981201 2.6275436878204346 1.45 0.1604 0.1383 1.06 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 0.0 8339.0 0.8078727486734346 13.801560832318998 10.960000038146973 1.45 1.449 ? 7DKP True 0.0220999999999999 True True 7DKP_GSH_J 7dkp 2020-11-25 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.6 1.45 7dkp__4__1.D__1.J 7dkp 4 artifact 18 16 1.D D 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.D D 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.J D 2 7dkp__4__1.J 1 J GSH SMALLMOLECULE cofactor 11 1.22465;-73.02430000000001;38.6216 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 18 16 1.D_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_61_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_62_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_11_type:hydrophobic_contacts;1.D_11_type:hydrophobic_contacts;1.D_33_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_46_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_46_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_126_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.D_126_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.D_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.D D 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.D D 1 215 SCOP2B__8032649,SCOP2B__8032647,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.O D 4 1.D_63_62;1.D_11_10;1.D_61_60;1.D_47_46;1.D_46_45;1.D_48_47;1.D_126_125;1.D_62_61;1.D_33_32 1.D_6_5;1.D_8_7;1.D_9_8;1.D_10_9;1.D_11_10;1.D_12_11;1.D_14_13;1.D_33_32;1.D_46_45;1.D_47_46;1.D_48_47;1.D_49_48;1.D_60_59;1.D_61_60;1.D_62_61;1.D_63_62;1.D_121_120;1.D_126_125 15.0 2.19 18.0 1.52 23.0 ['O2,C2,N3,CA3'] ['1624'] ['21.10'] ['6.94'] ['0.83'] ['1.91'] ['-26.66'] ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['7199', '10000', '1901', '10000', '1637'] ['1.30', '1.23', '1.34', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.47', '3.82', '3.87', '5.43', '2.54'] ['1.22', '1.31', '1.42', '1.34', '1.39'] ['OE1,CD1,N2', 'CB2,CA2,C2', 'O2,C2,N3', 'O31,C3,CA3', 'O32,C3,CA3'] ['1899', '85', '1637', '303', '303'] ['122.95', '109.76', '122.99', '122.68', '112.74'] ['1.69', '2.06', '2.15', '4.04', '3.47'] ['0.00', '2.96', '0.01', '0.07', '0.04'] ['-2.12', '-3.81', '-2.11', '-2.04', '3.19'] ['119.37', '101.91', '118.46', '114.42', '123.83'] ['SG2'] ['2.44'] ['0.80'] ['1'] Pass GSH -93302 123 1UA5__C__GSH 0.881 0.181 43.33 1.0 20.0 1.0 A 1002.0 C 3.0 . True 0.118;0.124;0.101;0.136;0.157;0.198;0.239;0.147;0.145;0.384;0.17;0.268;0.123;0.074;0.112;0.1;0.115;0.127;0.129;0.194;0.206;0.153;0.144;0.152;0.208;0.126;0.114;0.182;0.112;0.105;0.249 -0.612;-0.457;-1.085;-0.774;0.172;0.491;1.325;0.025;-0.064;2.66;-0.353;1.839;-0.59;-1.156;-0.705;-1.108;-0.516;-0.453;-0.373;0.245;0.862;-0.01;-0.076;-0.232;0.654;-0.471;-0.567;0.513;-0.871;-0.593;0.993 0.96;0.955;0.987;0.985;0.973;0.973;0.978;0.968;0.964;0.771;0.966;0.966;0.963;0.982;0.964;0.971;0.972;0.968;0.966;0.943;0.944;0.987;0.974;0.97;0.961;0.951;0.928;0.948;0.968;0.958;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.87;19.76;19.28;19.95;19.78;20.23;21.43;19.63;21.36;19.95;20.69;22.1;19.05;18.94;19.21;18.76;18.5;18.4;19.63;19.52;18.9;19.75;19.51;19.59;20.27;20.22;17.9;17.87;17.88;18.49;17.15;17.31;16.48;17.56;18.09;18.65;19.15;20.77;18.09;17.28;17.4;17.4;16.66;21.86;21.72;22.74;22.32;23.09;22.79;23.6;25.96;22.86;22.86;22.31;22.42;23.24;22.88;21.79;22.15;24.03;24.97;25.42;26.96;27.66;28.31;29.32;28.58;28.33;30.71;31.65;25.12;21.7;20.24;19.97;18.39;18.5;18.08;17.08;16.79;16.06;32.6;34.63;32.96;33.07;37.81;40.67;42.83;45.06;46.6;46.39;46.62;26.05;24.02;23.81;24.5;23.54;23.64;23.34;23.62;23.3;23.54;22.77;22.52;22.55;22.92;23.44;23.13;23.89;23.39;23.63;23.84;19.09;17.34;16.56;17.09;17.16;17.16;17.38;17.52;17.96;16.49;16.98;16.34;16.48;17.61;16.48;16.31;15.73;15.3;18.36;17.72;17.85;16.95;19.09;19.37;19.72;19.36;19.43;19.16;18.84;18.92;19.28;19.28;18.5;19.72;17.96;17.75;17.83;17.13;17.22;16.85;16.97;19.59;20.06;22.07;21.74;19.77;18.82;19.32;18.65;18.69;18.06;18.14;17.33;20.42;19.33;19.4;19.14;19.14;18.31;19.37;20.17;19.27;18.9;16.3;21.19;22.63;23.59;26.19;24.31;18.95;20.43;20.08;23.07;21.57;23.11;18.98;18.7;18.09;18.4;18.66;18.74;19.83;20.55;17.73;18.02;17.89;17.12;18.9;18.39;17.94;19.59;18.9;17.32;16.04;17.0;14.86;21.43;20.74;20.9;21.99;21.0;20.7;20.0;20.31;26.84;27.88;25.2;24.36;30.17;34.09;36.26;36.29;36.83;36.5;36.98;39.37;21.64;23.37;24.18;23.45;24.03;26.53;21.83;21.69;21.4;21.04;22.47;21.63;21.79;21.63;21.57;22.6;22.52;21.5;21.01;21.69;22.37;24.04;23.6;24.76;25.12;26.01;27.39;22.39;22.24;22.48;20.7;25.44;26.3;25.83;26.41;27.86;29.31;30.36;30.2;32.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1UA5_A:TYR.7-.;1UA5_A:TRP.8-.;1UA5_A:ILE.10-.;1UA5_A:LYS.11-.;1UA5_A:GLY.12-.;1UA5_A:LEU.13-.;1UA5_A:VAL.14-.;1UA5_A:GLY.38-.;1UA5_A:TRP.41-.;1UA5_A:ARG.42-.;1UA5_A:LYS.45-.;1UA5_A:PHE.46-.;1UA5_A:PHE.52-.;1UA5_A:PRO.53-.;1UA5_A:ASN.54-.;1UA5_A:LEU.55-.;1UA5_A:PRO.56-.;1UA5_A:TYR.57-.;1UA5_A:THR.66-.;1UA5_A:GLN.67-.;1UA5_A:SER.68-.;1UA5_A:MET.69-.;1UA5_A:ALA.70-.;1UA5_A:ILE.71-.;1UA5_A:LEU.100-.;1UA5_A:TYR.104-.;1UA5_A:SER.107-.;1UA5_A:TYR.111-.;1UA5_A:GLN.204-.;1UA5_A:GLY.205-.;1UA5_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 47.12;47.5;47.29;46.86;46.74;47.24;46.29;45.74;46.3;44.02;42.01;40.5;39.73;42.33;41.73;39.29;39.32;38.98;37.37;40.28 47.119998931884766;47.5;47.290000915527344;46.86000061035156;46.7400016784668;47.2400016784668;46.290000915527344;45.7400016784668;46.29999923706055;44.02000045776367;42.0099983215332;40.5;39.72999954223633;42.32999801635742;41.72999954223633;39.290000915527344;39.31999969482422;38.980003356933594;37.369998931884766;40.28000259399414 22.85999870300293;21.520000457763672;21.545000076293945;20.5600004196167;22.100000381469727;22.85999870300293;21.545000076293945;22.420000076293945;27.28499984741211;20.690000534057617;20.225001335144043;20.09500026702881;20.220001220703125;20.690000534057617;22.27500057220459;19.75;20.220001220703125;20.23000144958496;23.34000015258789;20.23000144958496 False 20.0 20.0 0.0 0.1365060806274414 0.190986156463623 2.5 0.22 0.17 3.08 0.94 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.6 2.33 1911.0 1.839132896299376 23.71940353738893 21.799999237060547 2.5 2.5 3.0 1UA5 True 0.0499999999999999 False True 1UA5_GSH_C 1ua5 2003-02-28 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.5 1ua5__1__1.A_2.A__1.C 1ua5 1 artifact 19 13 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.C A 3 1ua5__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 22.2776;79.86594999999998;5.443350000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.D A 4 1.A_55_53;1.A_67_65;1.A_69_67;1.A_45_43;1.A_68_66;1.A_54_52;1.A_13_11;1.A_42_40;1.A_104_102;2.A_101_99 1.A_7_5;1.A_8_6;1.A_10_8;1.A_13_11;1.A_41_39;1.A_42_40;1.A_45_43;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_104_102;1.A_111_109;2.A_97_95;2.A_101_99 15.0 3.7 12.0 1.41 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['30.60', '68.43'] ['10.36', '22.38'] ['13.33', '24.87'] ['0.00', '0.00'] ['-93.83', '140.35'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.98', '9.03'] ['1.41', '1.41'] ['OE1,CD1,CG1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2'] ['2669', '746', '3342', '34'] ['122.02', '121.65', '111.16', '111.28'] ['1.83', '2.57', '2.72', '1.43'] ['0.03', '0.25', '0.01', '1.19'] ['-2.12', '2.32', '2.04', '-2.52'] ['118.14', '127.61', '116.70', '107.70'] Pass GSH -93304 125 1UA5__C__GSH 0.881 0.181 43.33 1.0 20.0 1.0 A 1002.0 C 3.0 . True 0.118;0.124;0.101;0.136;0.157;0.198;0.239;0.147;0.145;0.384;0.17;0.268;0.123;0.074;0.112;0.1;0.115;0.127;0.129;0.194;0.206;0.153;0.144;0.152;0.208;0.126;0.114;0.182;0.112;0.105;0.249 -0.612;-0.457;-1.085;-0.774;0.172;0.491;1.325;0.025;-0.064;2.66;-0.353;1.839;-0.59;-1.156;-0.705;-1.108;-0.516;-0.453;-0.373;0.245;0.862;-0.01;-0.076;-0.232;0.654;-0.471;-0.567;0.513;-0.871;-0.593;0.993 0.96;0.955;0.987;0.985;0.973;0.973;0.978;0.968;0.964;0.771;0.966;0.966;0.963;0.982;0.964;0.971;0.972;0.968;0.966;0.943;0.944;0.987;0.974;0.97;0.961;0.951;0.928;0.948;0.968;0.958;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.87;19.76;19.28;19.95;19.78;20.23;21.43;19.63;21.36;19.95;20.69;22.1;19.05;18.94;19.21;18.76;18.5;18.4;19.63;19.52;18.9;19.75;19.51;19.59;20.27;20.22;17.9;17.87;17.88;18.49;17.15;17.31;16.48;17.56;18.09;18.65;19.15;20.77;18.09;17.28;17.4;17.4;16.66;21.86;21.72;22.74;22.32;23.09;22.79;23.6;25.96;22.86;22.86;22.31;22.42;23.24;22.88;21.79;22.15;24.03;24.97;25.42;26.96;27.66;28.31;29.32;28.58;28.33;30.71;31.65;25.12;21.7;20.24;19.97;18.39;18.5;18.08;17.08;16.79;16.06;32.6;34.63;32.96;33.07;37.81;40.67;42.83;45.06;46.6;46.39;46.62;26.05;24.02;23.81;24.5;23.54;23.64;23.34;23.62;23.3;23.54;22.77;22.52;22.55;22.92;23.44;23.13;23.89;23.39;23.63;23.84;19.09;17.34;16.56;17.09;17.16;17.16;17.38;17.52;17.96;16.49;16.98;16.34;16.48;17.61;16.48;16.31;15.73;15.3;18.36;17.72;17.85;16.95;19.09;19.37;19.72;19.36;19.43;19.16;18.84;18.92;19.28;19.28;18.5;19.72;17.96;17.75;17.83;17.13;17.22;16.85;16.97;19.59;20.06;22.07;21.74;19.77;18.82;19.32;18.65;18.69;18.06;18.14;17.33;20.42;19.33;19.4;19.14;19.14;18.31;19.37;20.17;19.27;18.9;16.3;21.19;22.63;23.59;26.19;24.31;18.95;20.43;20.08;23.07;21.57;23.11;18.98;18.7;18.09;18.4;18.66;18.74;19.83;20.55;17.73;18.02;17.89;17.12;18.9;18.39;17.94;19.59;18.9;17.32;16.04;17.0;14.86;21.43;20.74;20.9;21.99;21.0;20.7;20.0;20.31;26.84;27.88;25.2;24.36;30.17;34.09;36.26;36.29;36.83;36.5;36.98;39.37;21.64;23.37;24.18;23.45;24.03;26.53;21.83;21.69;21.4;21.04;22.47;21.63;21.79;21.63;21.57;22.6;22.52;21.5;21.01;21.69;22.37;24.04;23.6;24.76;25.12;26.01;27.39;22.39;22.24;22.48;20.7;25.44;26.3;25.83;26.41;27.86;29.31;30.36;30.2;32.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1UA5_A:TYR.7-.;1UA5_A:TRP.8-.;1UA5_A:ILE.10-.;1UA5_A:LYS.11-.;1UA5_A:GLY.12-.;1UA5_A:LEU.13-.;1UA5_A:VAL.14-.;1UA5_A:GLY.38-.;1UA5_A:TRP.41-.;1UA5_A:ARG.42-.;1UA5_A:LYS.45-.;1UA5_A:PHE.46-.;1UA5_A:PHE.52-.;1UA5_A:PRO.53-.;1UA5_A:ASN.54-.;1UA5_A:LEU.55-.;1UA5_A:PRO.56-.;1UA5_A:TYR.57-.;1UA5_A:THR.66-.;1UA5_A:GLN.67-.;1UA5_A:SER.68-.;1UA5_A:MET.69-.;1UA5_A:ALA.70-.;1UA5_A:ILE.71-.;1UA5_A:LEU.100-.;1UA5_A:TYR.104-.;1UA5_A:SER.107-.;1UA5_A:TYR.111-.;1UA5_A:GLN.204-.;1UA5_A:GLY.205-.;1UA5_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 47.12;47.5;47.29;46.86;46.74;47.24;46.29;45.74;46.3;44.02;42.01;40.5;39.73;42.33;41.73;39.29;39.32;38.98;37.37;40.28 47.119998931884766;47.5;47.290000915527344;46.86000061035156;46.7400016784668;47.2400016784668;46.290000915527344;45.7400016784668;46.29999923706055;44.02000045776367;42.0099983215332;40.5;39.72999954223633;42.32999801635742;41.72999954223633;39.290000915527344;39.31999969482422;38.980003356933594;37.369998931884766;40.28000259399414 22.85999870300293;21.520000457763672;21.545000076293945;20.5600004196167;22.100000381469727;22.85999870300293;21.545000076293945;22.420000076293945;27.28499984741211;20.690000534057617;20.225001335144043;20.09500026702881;20.220001220703125;20.690000534057617;22.27500057220459;19.75;20.220001220703125;20.23000144958496;23.34000015258789;20.23000144958496 False 20.0 20.0 0.0 0.1365060806274414 0.190986156463623 2.5 0.22 0.17 3.08 0.94 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.6 2.33 1911.0 1.839132896299376 23.71940353738893 21.799999237060547 2.5 2.5 3.0 1UA5 True 0.0499999999999999 False True 1UA5_GSH_C 1ua5 2003-02-28 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.5 1ua5__1__1.A_2.A__2.C 1ua5 1 artifact 19 12 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.C A 3 1ua5__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 12.66105;70.24940000000001;23.38465 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 12 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_13_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.D A 4 2.A_68_66;2.A_45_43;2.A_69_67;2.A_54_52;2.A_13_11;2.A_42_40;2.A_67_65;2.A_104_102;2.A_55_53;1.A_101_99 1.A_97_95;1.A_101_99;2.A_7_5;2.A_8_6;2.A_10_8;2.A_13_11;2.A_41_39;2.A_42_40;2.A_45_43;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_66_64;2.A_67_65;2.A_68_66;2.A_69_67;2.A_104_102;2.A_111_109 15.0 3.7 12.0 1.41 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['30.60', '68.43'] ['10.36', '22.38'] ['13.33', '24.87'] ['0.00', '0.00'] ['-93.83', '140.35'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.98', '9.03'] ['1.41', '1.41'] ['OE1,CD1,CG1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2'] ['2669', '746', '3342', '34'] ['122.02', '121.65', '111.16', '111.28'] ['1.83', '2.57', '2.72', '1.43'] ['0.03', '0.25', '0.01', '1.19'] ['-2.12', '2.32', '2.04', '-2.52'] ['118.14', '127.61', '116.70', '107.70'] Pass GSH -96361 193 5BQH__C__GSH 0.983 0.047 17.27 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.107;0.055;0.043;0.053;0.053;0.052;0.048;0.042;0.047;0.074;0.08;0.057;0.07;0.053;0.055;0.061;0.059;0.034;0.043;0.05;0.029;0.051;0.133 -0.299;-1.012;-1.421;-1.045;-0.82;-0.821;-0.945;-1.065;-1.183;-0.387;-0.596;-0.728;-0.507;-0.823;-1.128;-0.912;-0.715;-1.567;-1.061;-1.049;-1.365;-1.05;nan 0.928;0.988;0.988;0.985;0.991;0.98;0.983;0.981;0.982;0.969;0.98;0.98;0.975;0.961;0.978;0.982;0.959;0.991;0.98;0.987;0.99;0.983;0.86 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.12;12.7;11.66;11.24;13.84;15.07;35.28;38.0;35.13;11.45;11.53;11.89;12.0;13.28;13.14;14.54;15.22;15.41;13.93;16.08;10.62;9.47;9.43;10.93;11.17;17.97;17.54;20.76;9.64;9.22;8.78;10.6;8.6;11.5;10.69;12.08;12.96;14.69;16.34;9.91;10.29;9.89;10.8;11.6;9.11;9.48;10.08;10.93;10.93;13.11;14.98;14.94;13.92;13.64;7.97;9.34;9.91;10.72;9.98;10.75;12.14;12.66;9.82;10.0;9.26;10.73;11.85;15.49;16.2;16.26;9.64;10.02;11.73;12.91;11.64;12.38;15.7;17.24;17.0;9.69;10.24;9.33;11.47;11.16;12.2;11.88;11.08;10.99;10.35;12.06;9.74;10.28;11.43;9.88;12.12;11.55;12.1;11.75;9.88;10.37;11.86;10.51;10.01;11.16;11.56;11.54;12.66;11.64;10.88;11.9;13.93;14.72;12.39;14.9;12.73;13.49;12.11;12.38;12.82;17.31;15.43;15.51;17.99;19.09;21.63;20.92;13.47;12.78;14.43;13.73;14.77;16.19;15.59;17.89;13.92;13.26;13.4;14.42;12.58;14.3;13.87;14.74;16.96;15.59;17.47;14.77;14.67;17.9;15.99;17.79;26.58;16.95;16.71;15.6;16.19;20.05;22.42;22.36;13.81;14.07;14.11;15.07;14.36;15.14;18.33;12.61;13.43;13.26;13.06;12.87;12.74;13.13;15.2;16.54;18.05;20.39;23.22;13.52;15.49;14.81;15.39;17.87;19.39;20.69;12.95;12.64;12.51;14.09;14.66;14.42;18.03;17.85;27.48;25.4;40.89;56.79;32.12;33.48;54.34;51.77;38.06;27.03;47.86;41.52;47.59;25.01;23.93;19.55;20.58;24.62;23.26;21.12;24.92;30.0;27.55;23.84;22.18;26.04;37.19;24.54;30.02;25.06;38.39;86.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQH_A:GLU.68-.;5BQH_A:ARG.69-.;5BQH_A:LEU.71-.;5BQH_A:ARG.72-.;5BQH_A:ALA.73-.;5BQH_A:HIS.74-.;5BQH_A:ASN.76-.;5BQH_A:ASP.77-.;5BQH_A:GLU.79-.;5BQH_A:THR.80-.;5BQH_A:ARG.112-.;5BQH_A:HIS.115-.;5BQH_A:TYR.119-.;5BQH_A:PRO.126-.;5BQH_A:ILE.127-.;5BQH_A:ARG.128-.;5BQH_A:SER.129-.;5BQH_A:VAL.130-.;5BQH_A:THR.131-.;5BQH_A:TYR.132-.;5BQH_A:THR.133-.;5BQH_A:GLN.136-.;5BQH_B:4UK..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 18.04;16.44;20.82;20.73;19.87;17.81;16.71;15.07;15.35;14.95;16.27;15.68;15.35;17.0;19.75;13.76;16.61;19.98;18.98;16.31 18.040000915527344;16.440000534057617;20.81999969482422;20.73000144958496;19.869998931884766;17.809999465942383;16.71000099182129;15.069999694824219;15.350000381469727;14.949999809265137;16.270000457763672;15.680000305175781;15.350000381469727;17.0;19.75;13.760000228881836;16.610000610351562;19.979999542236328;18.979999542236328;16.309999465942383 16.289999961853027;16.369999885559082;16.44999885559082;16.610000610351562;16.44999885559082;16.695000648498535;17.1200008392334;16.494999885559082;14.84499979019165;16.44999885559082;15.59000015258789;15.069999694824219;14.360000610351562;16.09000015258789;16.94999885559082;15.069999694824219;14.545000076293945;12.869999885559082;12.739999771118164;12.820000648498535 False 20.0 20.0 0.0 0.2395634651184082 1.2006194591522217 1.6 0.1654 0.1449 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 4.05 1474.0 0.8160653088547147 23.71879725235637 17.040000915527344 1.601 1.6 3.1 5BQH True 0.0204999999999999 False True 5BQH_GSH_C 5bqh 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.601 5bqh__1__1.A_2.A__1.B_1.C 5bqh 1 holo 48 18 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 5bqh__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.00535;8.9321;30.198199999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 8 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.H;1.B A;A 7;2 2.A_74_67;2.A_40_33;1.A_79_72;1.A_119_112;1.A_132_125;1.A_128_121;1.A_76_69 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_130_123;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 0.67 18.0 0.89 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['56.70'] ['51.58'] ['0.76'] ['4.36'] ['45.96'] Pass GSH -96365 197 5BQH__C__GSH 0.983 0.047 17.27 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.107;0.055;0.043;0.053;0.053;0.052;0.048;0.042;0.047;0.074;0.08;0.057;0.07;0.053;0.055;0.061;0.059;0.034;0.043;0.05;0.029;0.051;0.133 -0.299;-1.012;-1.421;-1.045;-0.82;-0.821;-0.945;-1.065;-1.183;-0.387;-0.596;-0.728;-0.507;-0.823;-1.128;-0.912;-0.715;-1.567;-1.061;-1.049;-1.365;-1.05;nan 0.928;0.988;0.988;0.985;0.991;0.98;0.983;0.981;0.982;0.969;0.98;0.98;0.975;0.961;0.978;0.982;0.959;0.991;0.98;0.987;0.99;0.983;0.86 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.12;12.7;11.66;11.24;13.84;15.07;35.28;38.0;35.13;11.45;11.53;11.89;12.0;13.28;13.14;14.54;15.22;15.41;13.93;16.08;10.62;9.47;9.43;10.93;11.17;17.97;17.54;20.76;9.64;9.22;8.78;10.6;8.6;11.5;10.69;12.08;12.96;14.69;16.34;9.91;10.29;9.89;10.8;11.6;9.11;9.48;10.08;10.93;10.93;13.11;14.98;14.94;13.92;13.64;7.97;9.34;9.91;10.72;9.98;10.75;12.14;12.66;9.82;10.0;9.26;10.73;11.85;15.49;16.2;16.26;9.64;10.02;11.73;12.91;11.64;12.38;15.7;17.24;17.0;9.69;10.24;9.33;11.47;11.16;12.2;11.88;11.08;10.99;10.35;12.06;9.74;10.28;11.43;9.88;12.12;11.55;12.1;11.75;9.88;10.37;11.86;10.51;10.01;11.16;11.56;11.54;12.66;11.64;10.88;11.9;13.93;14.72;12.39;14.9;12.73;13.49;12.11;12.38;12.82;17.31;15.43;15.51;17.99;19.09;21.63;20.92;13.47;12.78;14.43;13.73;14.77;16.19;15.59;17.89;13.92;13.26;13.4;14.42;12.58;14.3;13.87;14.74;16.96;15.59;17.47;14.77;14.67;17.9;15.99;17.79;26.58;16.95;16.71;15.6;16.19;20.05;22.42;22.36;13.81;14.07;14.11;15.07;14.36;15.14;18.33;12.61;13.43;13.26;13.06;12.87;12.74;13.13;15.2;16.54;18.05;20.39;23.22;13.52;15.49;14.81;15.39;17.87;19.39;20.69;12.95;12.64;12.51;14.09;14.66;14.42;18.03;17.85;27.48;25.4;40.89;56.79;32.12;33.48;54.34;51.77;38.06;27.03;47.86;41.52;47.59;25.01;23.93;19.55;20.58;24.62;23.26;21.12;24.92;30.0;27.55;23.84;22.18;26.04;37.19;24.54;30.02;25.06;38.39;86.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQH_A:GLU.68-.;5BQH_A:ARG.69-.;5BQH_A:LEU.71-.;5BQH_A:ARG.72-.;5BQH_A:ALA.73-.;5BQH_A:HIS.74-.;5BQH_A:ASN.76-.;5BQH_A:ASP.77-.;5BQH_A:GLU.79-.;5BQH_A:THR.80-.;5BQH_A:ARG.112-.;5BQH_A:HIS.115-.;5BQH_A:TYR.119-.;5BQH_A:PRO.126-.;5BQH_A:ILE.127-.;5BQH_A:ARG.128-.;5BQH_A:SER.129-.;5BQH_A:VAL.130-.;5BQH_A:THR.131-.;5BQH_A:TYR.132-.;5BQH_A:THR.133-.;5BQH_A:GLN.136-.;5BQH_B:4UK..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 18.04;16.44;20.82;20.73;19.87;17.81;16.71;15.07;15.35;14.95;16.27;15.68;15.35;17.0;19.75;13.76;16.61;19.98;18.98;16.31 18.040000915527344;16.440000534057617;20.81999969482422;20.73000144958496;19.869998931884766;17.809999465942383;16.71000099182129;15.069999694824219;15.350000381469727;14.949999809265137;16.270000457763672;15.680000305175781;15.350000381469727;17.0;19.75;13.760000228881836;16.610000610351562;19.979999542236328;18.979999542236328;16.309999465942383 16.289999961853027;16.369999885559082;16.44999885559082;16.610000610351562;16.44999885559082;16.695000648498535;17.1200008392334;16.494999885559082;14.84499979019165;16.44999885559082;15.59000015258789;15.069999694824219;14.360000610351562;16.09000015258789;16.94999885559082;15.069999694824219;14.545000076293945;12.869999885559082;12.739999771118164;12.820000648498535 False 20.0 20.0 0.0 0.2395634651184082 1.2006194591522217 1.6 0.1654 0.1449 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 4.05 1474.0 0.8160653088547147 23.71879725235637 17.040000915527344 1.601 1.6 3.1 5BQH True 0.0204999999999999 False True 5BQH_GSH_C 5bqh 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.601 5bqh__1__2.A_3.A__2.B_2.C 5bqh 1 holo 48 18 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 5bqh__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.7381;2.46675;30.198199999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 8 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.H A;A 2;7 2.A_79_72;2.A_119_112;2.A_76_69;2.A_128_121;2.A_132_125;3.A_40_33;3.A_74_67 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_130_123;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 0.67 18.0 0.89 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['56.70'] ['51.58'] ['0.76'] ['4.36'] ['45.96'] Pass GSH -96369 201 5BQH__C__GSH 0.983 0.047 17.27 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.107;0.055;0.043;0.053;0.053;0.052;0.048;0.042;0.047;0.074;0.08;0.057;0.07;0.053;0.055;0.061;0.059;0.034;0.043;0.05;0.029;0.051;0.133 -0.299;-1.012;-1.421;-1.045;-0.82;-0.821;-0.945;-1.065;-1.183;-0.387;-0.596;-0.728;-0.507;-0.823;-1.128;-0.912;-0.715;-1.567;-1.061;-1.049;-1.365;-1.05;nan 0.928;0.988;0.988;0.985;0.991;0.98;0.983;0.981;0.982;0.969;0.98;0.98;0.975;0.961;0.978;0.982;0.959;0.991;0.98;0.987;0.99;0.983;0.86 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.12;12.7;11.66;11.24;13.84;15.07;35.28;38.0;35.13;11.45;11.53;11.89;12.0;13.28;13.14;14.54;15.22;15.41;13.93;16.08;10.62;9.47;9.43;10.93;11.17;17.97;17.54;20.76;9.64;9.22;8.78;10.6;8.6;11.5;10.69;12.08;12.96;14.69;16.34;9.91;10.29;9.89;10.8;11.6;9.11;9.48;10.08;10.93;10.93;13.11;14.98;14.94;13.92;13.64;7.97;9.34;9.91;10.72;9.98;10.75;12.14;12.66;9.82;10.0;9.26;10.73;11.85;15.49;16.2;16.26;9.64;10.02;11.73;12.91;11.64;12.38;15.7;17.24;17.0;9.69;10.24;9.33;11.47;11.16;12.2;11.88;11.08;10.99;10.35;12.06;9.74;10.28;11.43;9.88;12.12;11.55;12.1;11.75;9.88;10.37;11.86;10.51;10.01;11.16;11.56;11.54;12.66;11.64;10.88;11.9;13.93;14.72;12.39;14.9;12.73;13.49;12.11;12.38;12.82;17.31;15.43;15.51;17.99;19.09;21.63;20.92;13.47;12.78;14.43;13.73;14.77;16.19;15.59;17.89;13.92;13.26;13.4;14.42;12.58;14.3;13.87;14.74;16.96;15.59;17.47;14.77;14.67;17.9;15.99;17.79;26.58;16.95;16.71;15.6;16.19;20.05;22.42;22.36;13.81;14.07;14.11;15.07;14.36;15.14;18.33;12.61;13.43;13.26;13.06;12.87;12.74;13.13;15.2;16.54;18.05;20.39;23.22;13.52;15.49;14.81;15.39;17.87;19.39;20.69;12.95;12.64;12.51;14.09;14.66;14.42;18.03;17.85;27.48;25.4;40.89;56.79;32.12;33.48;54.34;51.77;38.06;27.03;47.86;41.52;47.59;25.01;23.93;19.55;20.58;24.62;23.26;21.12;24.92;30.0;27.55;23.84;22.18;26.04;37.19;24.54;30.02;25.06;38.39;86.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQH_A:GLU.68-.;5BQH_A:ARG.69-.;5BQH_A:LEU.71-.;5BQH_A:ARG.72-.;5BQH_A:ALA.73-.;5BQH_A:HIS.74-.;5BQH_A:ASN.76-.;5BQH_A:ASP.77-.;5BQH_A:GLU.79-.;5BQH_A:THR.80-.;5BQH_A:ARG.112-.;5BQH_A:HIS.115-.;5BQH_A:TYR.119-.;5BQH_A:PRO.126-.;5BQH_A:ILE.127-.;5BQH_A:ARG.128-.;5BQH_A:SER.129-.;5BQH_A:VAL.130-.;5BQH_A:THR.131-.;5BQH_A:TYR.132-.;5BQH_A:THR.133-.;5BQH_A:GLN.136-.;5BQH_B:4UK..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 18.04;16.44;20.82;20.73;19.87;17.81;16.71;15.07;15.35;14.95;16.27;15.68;15.35;17.0;19.75;13.76;16.61;19.98;18.98;16.31 18.040000915527344;16.440000534057617;20.81999969482422;20.73000144958496;19.869998931884766;17.809999465942383;16.71000099182129;15.069999694824219;15.350000381469727;14.949999809265137;16.270000457763672;15.680000305175781;15.350000381469727;17.0;19.75;13.760000228881836;16.610000610351562;19.979999542236328;18.979999542236328;16.309999465942383 16.289999961853027;16.369999885559082;16.44999885559082;16.610000610351562;16.44999885559082;16.695000648498535;17.1200008392334;16.494999885559082;14.84499979019165;16.44999885559082;15.59000015258789;15.069999694824219;14.360000610351562;16.09000015258789;16.94999885559082;15.069999694824219;14.545000076293945;12.869999885559082;12.739999771118164;12.820000648498535 False 20.0 20.0 0.0 0.2395634651184082 1.2006194591522217 1.6 0.1654 0.1449 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 4.05 1474.0 0.8160653088547147 23.71879725235637 17.040000915527344 1.601 1.6 3.1 5BQH True 0.0204999999999999 False True 5BQH_GSH_C 5bqh 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.601 5bqh__1__1.A_3.A__3.B_3.C 5bqh 1 holo 48 18 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 5bqh__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.7327500000000002;-11.39885;30.198199999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 8 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.H A;A 2;7 3.A_119_112;3.A_128_121;3.A_76_69;3.A_132_125;3.A_79_72;1.A_40_33;1.A_74_67 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_130_123;3.A_132_125;3.A_133_126 15.0 0.67 18.0 0.89 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['56.70'] ['51.58'] ['0.76'] ['4.36'] ['45.96'] Pass GSH -96395 227 5BQI__C__GSH 0.983 0.089 25.68 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.092;0.056;0.07;0.055;0.084;0.063;0.042;0.059;0.058;0.057;0.091;0.107;0.08;0.096;0.063;0.082;0.125;0.083;0.041;0.043;0.078;0.044;0.083;0.193 -0.696;-1.17;-0.944;-1.186;-0.367;-0.819;-1.387;-0.922;-0.971;-1.191;-0.284;-0.381;-0.521;-0.158;-0.792;-0.685;-0.102;-0.468;-1.493;-1.223;-0.571;-1.204;-0.707;nan 0.95;0.986;0.976;0.986;0.99;0.982;0.989;0.985;0.972;0.982;0.968;0.984;0.985;0.971;0.969;0.974;0.968;0.976;0.987;0.989;0.985;0.979;0.982;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.08;17.1;20.7;18.98;20.62;22.79;52.82;69.91;70.08;20.2;16.41;21.02;19.8;21.91;18.3;20.34;25.09;24.21;22.36;21.0;18.13;18.12;17.75;17.72;21.85;28.18;26.59;28.39;16.47;19.24;16.34;18.67;15.9;17.71;18.56;18.53;26.05;21.67;24.13;17.42;17.83;20.96;18.01;14.35;18.33;15.26;17.89;18.57;14.89;21.73;24.69;25.82;22.51;21.79;16.61;19.75;17.83;15.98;14.65;22.12;21.83;25.8;28.02;22.27;22.42;15.63;20.15;20.47;17.04;18.03;19.69;21.05;19.67;18.8;20.38;19.03;19.06;19.6;29.35;26.77;28.08;16.73;19.97;20.69;20.07;17.32;16.54;24.08;26.17;25.92;17.1;17.32;19.78;19.07;19.36;20.23;19.88;18.83;15.96;16.86;18.79;15.26;20.68;20.49;21.62;22.89;21.94;21.67;20.1;20.14;17.12;19.99;16.18;19.51;18.52;20.38;21.11;18.02;18.4;18.19;19.0;22.15;20.99;22.33;26.08;24.13;23.35;23.0;24.49;23.58;34.1;27.65;22.9;25.78;26.98;30.69;28.36;20.3;19.92;27.44;22.12;22.8;25.23;21.74;28.84;24.03;24.09;25.68;22.18;20.69;22.67;19.85;23.95;31.86;25.12;27.86;24.79;20.12;30.46;26.0;27.59;39.71;23.63;27.75;25.77;27.55;29.13;33.11;30.27;20.51;23.29;23.53;24.22;26.16;25.78;26.09;18.43;20.74;25.91;20.31;18.22;20.83;21.52;22.8;22.88;30.77;33.5;35.41;21.73;23.5;26.04;24.31;28.88;27.88;28.38;20.95;20.85;19.45;22.42;18.99;23.64;38.24;30.58;40.13;46.77;95.18;78.61;55.4;55.14;61.25;66.57;49.21;55.79;64.65;45.77;51.35;40.02;34.46;23.86;31.47;50.92;52.15;47.52;45.27;35.96;36.2;27.17;32.17;44.93;55.75;41.69;50.46;48.98;104.0;56.75;86.42;77.97;134.8;99.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQI_A:GLU.68-.;5BQI_A:ARG.69-.;5BQI_A:LEU.71-.;5BQI_A:ARG.72-.;5BQI_A:ALA.73-.;5BQI_A:HIS.74-.;5BQI_A:ARG.75-.;5BQI_A:ASN.76-.;5BQI_A:ASP.77-.;5BQI_A:GLU.79-.;5BQI_A:THR.80-.;5BQI_A:ARG.112-.;5BQI_A:HIS.115-.;5BQI_A:TYR.119-.;5BQI_A:PRO.126-.;5BQI_A:ILE.127-.;5BQI_A:ARG.128-.;5BQI_A:SER.129-.;5BQI_A:VAL.130-.;5BQI_A:THR.131-.;5BQI_A:TYR.132-.;5BQI_A:THR.133-.;5BQI_A:GLN.136-.;5BQI_B:4UL..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.47;22.25;32.37;30.58;32.61;21.18;22.43;23.78;23.23;22.05;23.0;24.2;23.58;23.6;27.75;19.32;21.34;35.14;32.79;25.9 26.469999313354492;22.25;32.369998931884766;30.579999923706055;32.6099967956543;21.18000030517578;22.43000030517578;23.780000686645508;23.23000144958496;22.049999237060547;23.0;24.200000762939453;23.579999923706055;23.600000381469727;27.75;19.31999969482422;21.34000015258789;35.13999938964844;32.790000915527344;25.899999618530273 22.8799991607666;23.579999923706055;23.94999885559082;24.34500026702881;24.079999923706055;25.799999237060547;25.420000076293945;24.079999923706055;22.799999237060547;24.200000762939453;24.079999923706055;23.59000015258789;23.260001182556152;24.220001220703125;25.899999618530273;23.59000015258789;23.0;21.43000030517578;21.75;21.670000076293945 False 20.0 20.0 0.0 0.2366795539855957 1.1901347637176514 1.88 0.1808 0.1646 1.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 3.38 1392.0 1.179244535105177 33.034321440726806 25.530000686645508 1.88 1.88 2 5BQI True 0.0161999999999999 False True 5BQI_GSH_C 5bqi 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.88 5bqi__1__1.A_2.A__1.B_1.C 5bqi 1 holo 48 18 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 5bqi__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.07635;8.923399999999997;30.105900000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 12 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.H;2.H;1.B A;A;A 7;7;2 2.A_74_67;2.A_40_33;1.A_79_72;1.A_119_112;1.A_132_125;1.A_128_121;1.A_76_69 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_130_123;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 0.71 18.0 0.91 23.0 ['O12,C1,CA1', 'CB2,CA2,N2'] ['639', '34'] ['113.38', '111.28'] ['3.41', '1.43'] ['0.10', '0.68'] ['2.05', '-2.16'] ['120.38', '108.21'] Pass GSH -96399 231 5BQI__C__GSH 0.983 0.089 25.68 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.092;0.056;0.07;0.055;0.084;0.063;0.042;0.059;0.058;0.057;0.091;0.107;0.08;0.096;0.063;0.082;0.125;0.083;0.041;0.043;0.078;0.044;0.083;0.193 -0.696;-1.17;-0.944;-1.186;-0.367;-0.819;-1.387;-0.922;-0.971;-1.191;-0.284;-0.381;-0.521;-0.158;-0.792;-0.685;-0.102;-0.468;-1.493;-1.223;-0.571;-1.204;-0.707;nan 0.95;0.986;0.976;0.986;0.99;0.982;0.989;0.985;0.972;0.982;0.968;0.984;0.985;0.971;0.969;0.974;0.968;0.976;0.987;0.989;0.985;0.979;0.982;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.08;17.1;20.7;18.98;20.62;22.79;52.82;69.91;70.08;20.2;16.41;21.02;19.8;21.91;18.3;20.34;25.09;24.21;22.36;21.0;18.13;18.12;17.75;17.72;21.85;28.18;26.59;28.39;16.47;19.24;16.34;18.67;15.9;17.71;18.56;18.53;26.05;21.67;24.13;17.42;17.83;20.96;18.01;14.35;18.33;15.26;17.89;18.57;14.89;21.73;24.69;25.82;22.51;21.79;16.61;19.75;17.83;15.98;14.65;22.12;21.83;25.8;28.02;22.27;22.42;15.63;20.15;20.47;17.04;18.03;19.69;21.05;19.67;18.8;20.38;19.03;19.06;19.6;29.35;26.77;28.08;16.73;19.97;20.69;20.07;17.32;16.54;24.08;26.17;25.92;17.1;17.32;19.78;19.07;19.36;20.23;19.88;18.83;15.96;16.86;18.79;15.26;20.68;20.49;21.62;22.89;21.94;21.67;20.1;20.14;17.12;19.99;16.18;19.51;18.52;20.38;21.11;18.02;18.4;18.19;19.0;22.15;20.99;22.33;26.08;24.13;23.35;23.0;24.49;23.58;34.1;27.65;22.9;25.78;26.98;30.69;28.36;20.3;19.92;27.44;22.12;22.8;25.23;21.74;28.84;24.03;24.09;25.68;22.18;20.69;22.67;19.85;23.95;31.86;25.12;27.86;24.79;20.12;30.46;26.0;27.59;39.71;23.63;27.75;25.77;27.55;29.13;33.11;30.27;20.51;23.29;23.53;24.22;26.16;25.78;26.09;18.43;20.74;25.91;20.31;18.22;20.83;21.52;22.8;22.88;30.77;33.5;35.41;21.73;23.5;26.04;24.31;28.88;27.88;28.38;20.95;20.85;19.45;22.42;18.99;23.64;38.24;30.58;40.13;46.77;95.18;78.61;55.4;55.14;61.25;66.57;49.21;55.79;64.65;45.77;51.35;40.02;34.46;23.86;31.47;50.92;52.15;47.52;45.27;35.96;36.2;27.17;32.17;44.93;55.75;41.69;50.46;48.98;104.0;56.75;86.42;77.97;134.8;99.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQI_A:GLU.68-.;5BQI_A:ARG.69-.;5BQI_A:LEU.71-.;5BQI_A:ARG.72-.;5BQI_A:ALA.73-.;5BQI_A:HIS.74-.;5BQI_A:ARG.75-.;5BQI_A:ASN.76-.;5BQI_A:ASP.77-.;5BQI_A:GLU.79-.;5BQI_A:THR.80-.;5BQI_A:ARG.112-.;5BQI_A:HIS.115-.;5BQI_A:TYR.119-.;5BQI_A:PRO.126-.;5BQI_A:ILE.127-.;5BQI_A:ARG.128-.;5BQI_A:SER.129-.;5BQI_A:VAL.130-.;5BQI_A:THR.131-.;5BQI_A:TYR.132-.;5BQI_A:THR.133-.;5BQI_A:GLN.136-.;5BQI_B:4UL..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.47;22.25;32.37;30.58;32.61;21.18;22.43;23.78;23.23;22.05;23.0;24.2;23.58;23.6;27.75;19.32;21.34;35.14;32.79;25.9 26.469999313354492;22.25;32.369998931884766;30.579999923706055;32.6099967956543;21.18000030517578;22.43000030517578;23.780000686645508;23.23000144958496;22.049999237060547;23.0;24.200000762939453;23.579999923706055;23.600000381469727;27.75;19.31999969482422;21.34000015258789;35.13999938964844;32.790000915527344;25.899999618530273 22.8799991607666;23.579999923706055;23.94999885559082;24.34500026702881;24.079999923706055;25.799999237060547;25.420000076293945;24.079999923706055;22.799999237060547;24.200000762939453;24.079999923706055;23.59000015258789;23.260001182556152;24.220001220703125;25.899999618530273;23.59000015258789;23.0;21.43000030517578;21.75;21.670000076293945 False 20.0 20.0 0.0 0.2366795539855957 1.1901347637176514 1.88 0.1808 0.1646 1.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 3.38 1392.0 1.179244535105177 33.034321440726806 25.530000686645508 1.88 1.88 2 5BQI True 0.0161999999999999 False True 5BQI_GSH_C 5bqi 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.88 5bqi__1__2.A_3.A__2.B_2.C 5bqi 1 holo 48 18 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 5bqi__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.766200000000001;2.5326;30.105900000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 12 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.H;3.H A;A;A 2;7;7 2.A_79_72;2.A_119_112;2.A_76_69;2.A_128_121;2.A_132_125;3.A_40_33;3.A_74_67 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_130_123;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 0.71 18.0 0.91 23.0 ['O12,C1,CA1', 'CB2,CA2,N2'] ['639', '34'] ['113.38', '111.28'] ['3.41', '1.43'] ['0.10', '0.68'] ['2.05', '-2.16'] ['120.38', '108.21'] Pass GSH -96403 235 5BQI__C__GSH 0.983 0.089 25.68 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.092;0.056;0.07;0.055;0.084;0.063;0.042;0.059;0.058;0.057;0.091;0.107;0.08;0.096;0.063;0.082;0.125;0.083;0.041;0.043;0.078;0.044;0.083;0.193 -0.696;-1.17;-0.944;-1.186;-0.367;-0.819;-1.387;-0.922;-0.971;-1.191;-0.284;-0.381;-0.521;-0.158;-0.792;-0.685;-0.102;-0.468;-1.493;-1.223;-0.571;-1.204;-0.707;nan 0.95;0.986;0.976;0.986;0.99;0.982;0.989;0.985;0.972;0.982;0.968;0.984;0.985;0.971;0.969;0.974;0.968;0.976;0.987;0.989;0.985;0.979;0.982;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.08;17.1;20.7;18.98;20.62;22.79;52.82;69.91;70.08;20.2;16.41;21.02;19.8;21.91;18.3;20.34;25.09;24.21;22.36;21.0;18.13;18.12;17.75;17.72;21.85;28.18;26.59;28.39;16.47;19.24;16.34;18.67;15.9;17.71;18.56;18.53;26.05;21.67;24.13;17.42;17.83;20.96;18.01;14.35;18.33;15.26;17.89;18.57;14.89;21.73;24.69;25.82;22.51;21.79;16.61;19.75;17.83;15.98;14.65;22.12;21.83;25.8;28.02;22.27;22.42;15.63;20.15;20.47;17.04;18.03;19.69;21.05;19.67;18.8;20.38;19.03;19.06;19.6;29.35;26.77;28.08;16.73;19.97;20.69;20.07;17.32;16.54;24.08;26.17;25.92;17.1;17.32;19.78;19.07;19.36;20.23;19.88;18.83;15.96;16.86;18.79;15.26;20.68;20.49;21.62;22.89;21.94;21.67;20.1;20.14;17.12;19.99;16.18;19.51;18.52;20.38;21.11;18.02;18.4;18.19;19.0;22.15;20.99;22.33;26.08;24.13;23.35;23.0;24.49;23.58;34.1;27.65;22.9;25.78;26.98;30.69;28.36;20.3;19.92;27.44;22.12;22.8;25.23;21.74;28.84;24.03;24.09;25.68;22.18;20.69;22.67;19.85;23.95;31.86;25.12;27.86;24.79;20.12;30.46;26.0;27.59;39.71;23.63;27.75;25.77;27.55;29.13;33.11;30.27;20.51;23.29;23.53;24.22;26.16;25.78;26.09;18.43;20.74;25.91;20.31;18.22;20.83;21.52;22.8;22.88;30.77;33.5;35.41;21.73;23.5;26.04;24.31;28.88;27.88;28.38;20.95;20.85;19.45;22.42;18.99;23.64;38.24;30.58;40.13;46.77;95.18;78.61;55.4;55.14;61.25;66.57;49.21;55.79;64.65;45.77;51.35;40.02;34.46;23.86;31.47;50.92;52.15;47.52;45.27;35.96;36.2;27.17;32.17;44.93;55.75;41.69;50.46;48.98;104.0;56.75;86.42;77.97;134.8;99.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQI_A:GLU.68-.;5BQI_A:ARG.69-.;5BQI_A:LEU.71-.;5BQI_A:ARG.72-.;5BQI_A:ALA.73-.;5BQI_A:HIS.74-.;5BQI_A:ARG.75-.;5BQI_A:ASN.76-.;5BQI_A:ASP.77-.;5BQI_A:GLU.79-.;5BQI_A:THR.80-.;5BQI_A:ARG.112-.;5BQI_A:HIS.115-.;5BQI_A:TYR.119-.;5BQI_A:PRO.126-.;5BQI_A:ILE.127-.;5BQI_A:ARG.128-.;5BQI_A:SER.129-.;5BQI_A:VAL.130-.;5BQI_A:THR.131-.;5BQI_A:TYR.132-.;5BQI_A:THR.133-.;5BQI_A:GLN.136-.;5BQI_B:4UL..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.47;22.25;32.37;30.58;32.61;21.18;22.43;23.78;23.23;22.05;23.0;24.2;23.58;23.6;27.75;19.32;21.34;35.14;32.79;25.9 26.469999313354492;22.25;32.369998931884766;30.579999923706055;32.6099967956543;21.18000030517578;22.43000030517578;23.780000686645508;23.23000144958496;22.049999237060547;23.0;24.200000762939453;23.579999923706055;23.600000381469727;27.75;19.31999969482422;21.34000015258789;35.13999938964844;32.790000915527344;25.899999618530273 22.8799991607666;23.579999923706055;23.94999885559082;24.34500026702881;24.079999923706055;25.799999237060547;25.420000076293945;24.079999923706055;22.799999237060547;24.200000762939453;24.079999923706055;23.59000015258789;23.260001182556152;24.220001220703125;25.899999618530273;23.59000015258789;23.0;21.43000030517578;21.75;21.670000076293945 False 20.0 20.0 0.0 0.2366795539855957 1.1901347637176514 1.88 0.1808 0.1646 1.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 3.38 1392.0 1.179244535105177 33.034321440726806 25.530000686645508 1.88 1.88 2 5BQI True 0.0161999999999999 False True 5BQI_GSH_C 5bqi 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/isomerase inhibitor 1.88 5bqi__1__1.A_3.A__3.B_3.C 5bqi 1 holo 48 18 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 5bqi__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.6897999999999995;-11.456;30.105900000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 12 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;1.H;3.H A;A;A 2;7;7 3.A_119_112;3.A_128_121;3.A_76_69;3.A_132_125;3.A_79_72;1.A_40_33;1.A_74_67 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_130_123;3.A_132_125;3.A_133_126 15.0 0.71 18.0 0.91 23.0 ['O12,C1,CA1', 'CB2,CA2,N2'] ['639', '34'] ['113.38', '111.28'] ['3.41', '1.43'] ['0.10', '0.68'] ['2.05', '-2.16'] ['120.38', '108.21'] Pass GSH -106705 135 4AGS__D__GSH__B 0.94 0.158 45.56 1.0 40.0 1.0 A 1449.0 D 2.0 . B False 0.115;0.124;0.131;0.189;0.146;0.151;0.161;0.228;0.102;0.077;0.131;0.193;0.156;0.108;0.119;0.066;0.095;0.176;0.101;0.173;0.167;0.183;0.128;0.111;0.154;0.173;0.167;0.145;0.136;0.121;0.185;0.195;0.11;0.19;0.201 -0.427;-0.232;0.266;0.995;0.183;0.211;0.227;0.94;-0.711;-0.913;-0.274;0.915;-0.017;-0.488;-0.366;-1.101;-0.971;0.451;-0.58;0.624;0.62;0.934;-0.153;-0.782;0.317;0.228;0.389;-0.006;-0.071;nan;0.919;0.466;-0.448;0.394;nan 0.939;0.967;0.981;0.975;0.969;0.958;0.965;0.968;0.954;0.971;0.917;0.92;0.912;0.946;0.946;0.977;0.955;0.949;0.973;0.958;0.964;0.975;0.977;0.975;0.984;0.98;0.976;0.951;0.958;0.957;0.959;0.967;0.933;0.878;0.907 1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.83;45.52;48.55;48.02;44.71;46.57;47.67;47.43;48.1;49.1;49.88;48.93;51.49;51.51;54.1;52.98;58.32;55.56;56.25;47.15;46.11;45.48;44.91;46.08;45.68;45.01;42.79;42.27;39.88;43.63;46.28;47.57;41.6;42.03;42.09;39.76;41.87;42.52;41.41;46.18;42.75;44.42;43.03;43.88;41.22;42.56;42.69;43.37;40.47;41.93;42.77;41.54;41.02;44.02;41.41;44.12;42.81;42.35;40.25;40.39;41.71;41.13;39.68;41.55;40.99;41.79;43.63;41.86;44.05;46.18;45.65;48.01;51.52;44.92;44.18;43.39;49.58;53.13;55.74;54.51;51.73;53.32;51.56;56.06;60.15;65.18;62.09;57.97;57.45;52.29;58.57;69.1;77.52;76.28;75.14;78.5;85.5;88.01;88.57;85.94;86.78;66.15;65.4;63.42;63.06;67.8;70.42;73.39;79.28;63.13;49.83;47.41;46.86;48.46;46.22;43.5;44.15;42.53;44.44;43.29;44.23;44.92;42.02;41.91;42.95;47.16;40.47;42.9;43.73;42.23;41.94;43.27;44.97;47.85;44.93;42.76;42.14;44.76;45.87;44.67;43.94;48.19;49.88;50.5;51.86;48.62;49.97;46.55;44.29;45.31;46.15;42.85;45.79;49.28;47.76;48.92;43.76;43.93;43.05;46.65;44.33;43.37;44.39;41.57;43.67;43.91;48.45;44.19;44.15;44.6;40.42;42.99;41.15;41.81;40.35;41.09;38.7;40.36;42.15;41.72;42.61;40.13;42.5;42.82;41.56;42.48;41.99;40.72;39.21;42.31;42.47;40.11;42.44;41.55;40.54;38.6;39.74;41.24;43.75;45.98;47.42;38.52;36.52;35.47;36.68;37.27;37.02;36.03;39.69;39.14;41.62;39.96;40.47;38.95;41.37;37.68;40.08;39.54;38.14;36.85;39.72;41.91;40.35;39.0;37.71;38.42;39.95;38.11;38.29;38.27;37.49;38.0;48.51;47.67;51.9;48.26;46.0;42.51;44.93;50.63;51.87;56.79;62.74;50.38;51.87;57.15;60.79;42.45;43.32;46.04;46.38;44.91;46.13;45.45;44.89;45.65;46.73;46.03;48.1;48.21;49.32;54.51;48.8;50.74;51.44;49.26;49.75;50.96;49.12;62.76;62.84;61.82;63.23;58.98;59.35;62.26;58.56;60.91;59.2;89.34;89.18;91.22;91.89;85.36;86.62;84.26;82.87;81.12;78.72;76.09;78.59;78.38;87.88;90.57 [False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;. 9;12;7;8;12;8;9;12;8;8;9;11;10;13;9;8;12;9;8;8;8;6;11;10;7;10;9;9;8;9;12;12;11;12;4 8;11;6;7;11;7;8;11;7;7;8;10;9;12;8;7;11;8;7;7;7;5;10;9;6;9;8;8;7;8;11;11;10;11;4 8;11;6;7;11;7;8;11;7;7;8;10;9;12;8;7;11;8;7;7;7;5;10;9;6;9;8;8;7;8;11;11;10;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True 4AGS_A:ASN.258-.;4AGS_A:PHE.260-.;4AGS_A:CYS.261-B;4AGS_A:PRO.262-.;4AGS_A:PHE.263-.;4AGS_A:VAL.264-.;4AGS_A:ASP.265-.;4AGS_A:ARG.266-.;4AGS_A:VAL.283-.;4AGS_A:PRO.284-.;4AGS_A:LEU.285-.;4AGS_A:HIS.286-.;4AGS_A:GLN.288-.;4AGS_A:TYR.292-.;4AGS_A:ASN.296-.;4AGS_A:PRO.297-.;4AGS_A:ARG.298-.;4AGS_A:ASP.299-B;4AGS_A:THR.300-.;4AGS_A:VAL.301-.;4AGS_A:PRO.302-.;4AGS_A:ALA.303-.;4AGS_A:HIS.313-.;4AGS_A:GLU.314-.;4AGS_A:SER.315-.;4AGS_A:GLN.316-.;4AGS_A:LEU.317-B;4AGS_A:ILE.318-.;4AGS_A:VAL.355-.;4AGS_A:MSE.359-.;4AGS_A:PHE.410-.;4AGS_A:ARG.413-.;4AGS_A:HIS.460-.;4AGS_A:ARG.464-.;4AGS_K:EDO..-. 22.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 44.56;42.43;43.16;43.65;43.45;43.29;43.68;46.89;49.64;46.22;45.31;40.07;41.6;49.32;63.19;36.17;38.05;41.32;40.51;46.4 31.020000457763672;36.34000015258789;35.5;37.619998931884766;34.76000213623047;38.56999969482422;39.68000030517578;43.220001220703125;43.029998779296875;47.13999938964844;48.44000244140625;50.52000045776367;47.58000183105469;49.0099983215332;51.869998931884766;56.40999984741211;56.78000259399414;61.38999938964844;65.4000015258789;59.380001068115234 42.88999938964844;43.04999923706055;42.029998779296875;41.604997634887695;42.119998931884766;43.64999771118164;43.76000213623047;44.16999816894531;45.980003356933594;44.2599983215332;46.42500114440918;47.13999938964844;46.64999771118164;46.73500061035156;46.56999969482422;50.329999923706055;53.06999969482422;52.079999923706055;52.290000915527344;50.92499923706055 False 20.0 20.0 0.0 0.5441665649414062 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_D 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.A__1.D_1.K 4ags 1 artifact 25 11 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.D;1.K A;A 2;3 4ags__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 19.56685;40.8388;134.12014999999997 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ARG:A:C;PHE:A:N;GSH:L:SG2;PHE:C:N;PRO:B:N;ASP:B:N;GLY:B:N;CYS:A:SG;GLU:C:C;PHE:B:C;HIS:A:N;ASN:B:N;GLN:B:C;MSE:C:N;GSH:D:SG2;ALA:A:N;TYR:C:N;GLU:A:C;PHE:A:C;ASN:C:N;GSH:S:SG2;MSE:B:N;LEU:A:C;THR:B:C;ALA:B:C;MSE:B:C;SER:C:C;MSE:A:N;PHE:B:N;LYS:B:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GSH:E:SG2;GLY:A:C;SER:C:N;LYS:A:N;SER:B:N;SER:A:C;ASN:A:N;GLN:A:C;THR:C:C;GLY:C:C;GLY:B:C;ASP:C:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;LEU:B:N;PRO:C:C;SER:A:N;ASP:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;LEU:A:N;CYS:B:SG;LYS:C:N;PRO:B:C;CYS:C:SG;ALA:C:N;PRO:A:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;ALA:B:N;HIS:B:N;GLY:A:N False True True 8 18 10 1.A_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_301_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_314_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_315_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_263_type:hydrophobic_contacts;1.A_266_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_300_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_316_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.Y;1.K A;A 4;3 1.A_315_290;1.A_266_241;1.A_301_276;1.A_263_238;1.A_300_275;1.A_288_263;1.A_316_291;1.A_314_289 1.A_260_235;1.A_261_236;1.A_262_237;1.A_263_238;1.A_264_239;1.A_266_241;1.A_285_260;1.A_286_261;1.A_288_263;1.A_298_273;1.A_299_274;1.A_300_275;1.A_301_276;1.A_302_277;1.A_313_288;1.A_314_289;1.A_315_290;1.A_316_291 15.0 3.71 12.0 1.38 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '367', '116', '348'] ['67.13', '51.69', '61.79', '75.81', '41.43'] ['29.78', '29.37', '28.24', '36.78', '17.41'] ['6.40', '12.30', '0.23', '8.41', '1.36'] ['2.38', '0.00', '0.82', '0.86', '4.02'] ['-151.79', '88.73', '146.68', '156.80', '142.00'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.20', '8.82'] ['1.42', '1.40'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['1.21', '1.34'] ['-2.53', '-3.95'] ['107.68', '109.75'] ['HB23'] ['2.61'] ['0.40'] ['123'] Fail GSH -106706 136 4AGS__D__GSH__A 0.94 0.158 45.56 1.0 40.0 1.0 A 1449.0 D 2.0 . A True 0.115;0.124;0.131;0.189;0.146;0.151;0.161;0.228;0.102;0.077;0.131;0.193;0.156;0.108;0.119;0.066;0.095;0.176;0.101;0.173;0.167;0.183;0.128;0.111;0.154;0.173;0.167;0.145;0.136;0.121;0.185;0.195;0.11;0.19;0.201 -0.427;-0.232;0.266;0.995;0.183;0.211;0.227;0.94;-0.711;-0.913;-0.274;0.915;-0.017;-0.488;-0.366;-1.101;-0.971;0.451;-0.58;0.624;0.62;0.934;-0.153;-0.782;0.317;0.228;0.389;-0.006;-0.071;nan;0.919;0.466;-0.448;0.394;nan 0.939;0.967;0.981;0.975;0.969;0.958;0.965;0.968;0.954;0.971;0.917;0.92;0.912;0.946;0.946;0.977;0.955;0.949;0.973;0.958;0.964;0.975;0.977;0.975;0.984;0.98;0.976;0.951;0.958;0.957;0.959;0.967;0.933;0.878;0.907 1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.83;45.52;48.55;48.02;44.71;46.57;47.67;47.43;48.1;49.1;49.88;48.93;51.49;51.51;54.1;52.98;58.32;55.56;56.25;48.52;48.4;46.69;46.06;50.14;53.85;45.01;42.79;42.27;39.88;43.63;46.28;47.57;41.6;42.03;42.09;39.76;41.87;42.52;41.41;46.18;42.75;44.42;43.03;43.88;41.22;42.56;42.69;43.37;40.47;41.93;42.77;41.54;41.02;44.02;41.41;44.12;42.81;42.35;40.25;40.39;41.71;41.13;39.68;41.55;40.99;41.79;43.63;41.86;44.05;46.18;45.65;48.01;51.52;44.92;44.18;43.39;49.58;53.13;55.74;54.51;51.73;53.32;51.56;56.06;60.15;65.18;62.09;57.97;57.45;52.29;58.57;69.1;77.52;76.28;75.14;78.5;85.5;88.01;88.57;85.94;86.78;66.15;65.4;63.42;63.06;67.8;70.42;73.39;79.28;63.13;49.83;47.41;46.86;48.46;46.22;43.5;44.15;42.53;44.44;43.29;44.23;44.92;42.02;41.91;42.95;47.16;40.47;42.9;43.73;42.23;41.94;43.27;44.97;47.85;44.93;42.76;42.14;44.76;45.87;44.67;43.94;48.19;49.88;50.5;51.86;48.62;49.97;46.55;45.04;46.43;46.78;43.59;47.8;51.33;52.54;55.24;43.76;43.93;43.05;46.65;44.33;43.37;44.39;41.57;43.67;43.91;48.45;44.19;44.15;44.6;40.42;42.99;41.15;41.81;40.35;41.09;38.7;40.36;42.15;41.72;42.61;40.13;42.5;42.82;41.56;42.48;41.99;40.72;39.21;42.31;42.47;40.11;42.44;41.55;40.54;38.6;39.74;41.24;43.75;45.98;47.42;38.52;36.52;35.47;36.68;37.27;37.02;36.03;39.69;39.14;41.62;39.96;40.47;38.95;41.37;37.68;39.22;38.07;37.36;36.36;37.3;38.07;36.88;35.27;37.71;38.42;39.95;38.11;38.29;38.27;37.49;38.0;48.51;47.67;51.9;48.26;46.0;42.51;44.93;50.63;51.87;56.79;62.74;50.38;51.87;57.15;60.79;42.45;43.32;46.04;46.38;44.91;46.13;45.45;44.89;45.65;46.73;46.03;48.1;48.21;49.32;54.51;48.8;50.74;51.44;49.26;49.75;50.96;49.12;62.76;62.84;61.82;63.23;58.98;59.35;62.26;58.56;60.91;59.2;89.34;89.18;91.22;91.89;85.36;86.62;84.26;82.87;81.12;78.72;76.09;78.59;78.38;87.88;90.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;. 9;12;7;8;12;8;9;12;8;8;9;11;10;13;9;8;12;9;8;8;8;6;11;10;7;10;9;9;8;9;12;12;11;12;4 8;11;6;7;11;7;8;11;7;7;8;10;9;12;8;7;11;8;7;7;7;5;10;9;6;9;8;8;7;8;11;11;10;11;4 8;11;6;7;11;7;8;11;7;7;8;10;9;12;8;7;11;8;7;7;7;5;10;9;6;9;8;8;7;8;11;11;10;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_A:ASN.258-.;4AGS_A:PHE.260-.;4AGS_A:CYS.261-A;4AGS_A:PRO.262-.;4AGS_A:PHE.263-.;4AGS_A:VAL.264-.;4AGS_A:ASP.265-.;4AGS_A:ARG.266-.;4AGS_A:VAL.283-.;4AGS_A:PRO.284-.;4AGS_A:LEU.285-.;4AGS_A:HIS.286-.;4AGS_A:GLN.288-.;4AGS_A:TYR.292-.;4AGS_A:ASN.296-.;4AGS_A:PRO.297-.;4AGS_A:ARG.298-.;4AGS_A:ASP.299-A;4AGS_A:THR.300-.;4AGS_A:VAL.301-.;4AGS_A:PRO.302-.;4AGS_A:ALA.303-.;4AGS_A:HIS.313-.;4AGS_A:GLU.314-.;4AGS_A:SER.315-.;4AGS_A:GLN.316-.;4AGS_A:LEU.317-A;4AGS_A:ILE.318-.;4AGS_A:VAL.355-.;4AGS_A:MSE.359-.;4AGS_A:PHE.410-.;4AGS_A:ARG.413-.;4AGS_A:HIS.460-.;4AGS_A:ARG.464-.;4AGS_K:EDO..-. 22.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 31.02;36.34;35.5;37.62;34.76;38.57;39.68;43.22;43.03;47.14;48.44;50.52;47.58;49.01;51.87;56.41;56.78;61.39;65.4;59.38 31.020000457763672;36.34000015258789;35.5;37.619998931884766;34.76000213623047;38.56999969482422;39.68000030517578;43.220001220703125;43.029998779296875;47.13999938964844;48.44000244140625;50.52000045776367;47.58000183105469;49.0099983215332;51.869998931884766;56.40999984741211;56.78000259399414;61.38999938964844;65.4000015258789;59.380001068115234 42.88999938964844;43.04999923706055;42.029998779296875;41.604997634887695;42.119998931884766;43.64999771118164;43.76000213623047;44.16999816894531;45.980003356933594;44.2599983215332;46.42500114440918;47.13999938964844;46.64999771118164;46.73500061035156;46.56999969482422;50.329999923706055;53.06999969482422;52.079999923706055;52.290000915527344;50.92499923706055 False 20.0 20.0 0.0 0.4641857147216797 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_D 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.A__1.D_1.K 4ags 1 artifact 25 11 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.D;1.K A;A 2;3 4ags__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 19.56685;40.8388;134.12014999999997 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ARG:A:C;PHE:A:N;GSH:L:SG2;PHE:C:N;PRO:B:N;ASP:B:N;GLY:B:N;CYS:A:SG;GLU:C:C;PHE:B:C;HIS:A:N;ASN:B:N;GLN:B:C;MSE:C:N;GSH:D:SG2;ALA:A:N;TYR:C:N;GLU:A:C;PHE:A:C;ASN:C:N;GSH:S:SG2;MSE:B:N;LEU:A:C;THR:B:C;ALA:B:C;MSE:B:C;SER:C:C;MSE:A:N;PHE:B:N;LYS:B:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GSH:E:SG2;GLY:A:C;SER:C:N;LYS:A:N;SER:B:N;SER:A:C;ASN:A:N;GLN:A:C;THR:C:C;GLY:C:C;GLY:B:C;ASP:C:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;LEU:B:N;PRO:C:C;SER:A:N;ASP:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;LEU:A:N;CYS:B:SG;LYS:C:N;PRO:B:C;CYS:C:SG;ALA:C:N;PRO:A:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;ALA:B:N;HIS:B:N;GLY:A:N False True True 8 18 10 1.A_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_301_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_314_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_315_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_263_type:hydrophobic_contacts;1.A_266_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_300_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_316_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.Y;1.K A;A 4;3 1.A_315_290;1.A_266_241;1.A_301_276;1.A_263_238;1.A_300_275;1.A_288_263;1.A_316_291;1.A_314_289 1.A_260_235;1.A_261_236;1.A_262_237;1.A_263_238;1.A_264_239;1.A_266_241;1.A_285_260;1.A_286_261;1.A_288_263;1.A_298_273;1.A_299_274;1.A_300_275;1.A_301_276;1.A_302_277;1.A_313_288;1.A_314_289;1.A_315_290;1.A_316_291 14.0 3.57 12.0 1.31 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.32'] ['35.88'] ['0.53'] ['3.54'] ['155.06'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.84', '8.53'] ['1.41', '1.40'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['1.07'] ['3.02'] ['116.25'] Fail GSH -106708 138 4AGS__M__GSH__B 0.938 0.16 47.0 1.0 40.0 1.0 B 1446.0 M 2.0 . B False 0.149;0.114;0.131;0.135;0.131;0.153;0.113;0.149;0.157;0.125;0.155;0.211;0.17;0.117;0.174;0.141;0.205;0.269;0.261;0.173;0.13;0.165;0.146;0.1;0.113;0.074;0.112;0.128;0.087;0.129;0.135;0.136;0.133;0.124;0.182;0.144;0.109;0.12;0.195;0.211;0.126;0.135;0.113;0.205 -0.279;-0.371;-0.165;0.003;0.009;0.334;-0.117;0.313;0.391;0.138;0.291;0.695;0.568;-0.429;0.729;-0.09;0.609;1.308;1.202;nan;-0.059;-0.16;0.051;-0.899;-0.755;-1.054;-0.523;-0.044;-0.826;nan;-0.025;-0.451;-0.03;nan;0.665;-0.024;-0.677;-0.284;1.108;0.695;-0.258;0.039;-0.399;nan 0.973;0.958;0.973;0.908;0.958;0.953;0.952;0.977;0.969;0.968;0.973;0.957;0.954;0.962;0.971;0.919;0.924;0.889;0.881;0.972;0.957;0.966;0.963;0.952;0.971;0.974;0.967;0.957;0.967;0.961;0.949;0.95;0.983;0.964;0.979;0.979;0.959;0.951;0.966;0.961;0.949;0.959;0.962;0.935 1.0;1.0;1.0;1.0;1.0;1.0;0.19999999999999998;1.0;1.0;0.19999999999999998;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0 45.82;48.0;48.18;47.59;48.93;51.08;54.27;56.94;52.98;46.35;50.61;47.15;49.58;53.54;55.16;58.62;55.47;61.62;57.34;58.74;62.06;52.26;51.48;53.83;56.59;51.73;50.6;51.94;55.55;58.89;60.99;58.82;58.42;63.2;62.03;62.28;61.58;58.57;63.51;61.43;62.65;61.55;60.76;66.75;65.0;65.67;57.36;53.93;51.59;51.15;52.86;50.02;50.43;50.05;49.82;47.23;48.22;49.04;51.46;48.05;45.64;46.24;46.62;44.9;44.56;43.59;46.74;44.2;45.9;44.57;47.01;47.55;47.26;46.11;49.13;49.9;47.19;48.1;47.27;47.02;49.46;46.18;48.9;49.54;48.95;48.73;44.83;44.24;46.41;48.09;43.28;44.19;42.85;42.3;43.81;42.91;42.0;47.37;48.73;48.72;45.47;49.42;53.08;49.48;64.79;62.82;60.93;60.2;60.73;58.09;61.02;60.61;63.19;63.65;61.97;64.02;62.37;62.02;63.36;60.26;59.68;58.29;55.21;63.34;64.77;68.28;66.56;66.17;64.74;65.13;66.51;64.6;64.09;67.21;72.56;76.35;72.98;72.63;82.02;87.1;86.67;90.22;85.48;70.81;69.61;68.28;70.22;67.97;69.01;67.28;64.66;66.47;65.36;63.64;62.91;62.58;60.98;58.99;58.69;53.92;59.71;56.98;56.31;53.65;58.44;54.9;53.49;54.59;51.78;51.78;51.31;51.03;57.83;59.84;59.6;56.95;60.85;61.84;63.78;65.24;66.9;53.05;53.39;54.5;54.18;54.66;53.23;56.46;52.45;52.04;51.7;51.65;50.01;49.79;52.04;52.4;54.52;52.73;49.39;52.67;51.98;53.48;51.51;53.65;53.15;57.47;59.25;60.18;60.62;50.97;50.61;48.94;46.57;49.56;50.12;51.0;50.78;48.79;47.1;45.13;50.93;50.47;48.3;45.35;48.22;47.9;47.96;46.66;45.76;45.11;46.43;46.52;46.22;47.78;46.42;46.58;42.97;48.79;49.14;46.95;48.41;50.34;51.36;54.98;52.07;46.64;48.67;46.33;47.81;51.48;55.3;59.16;62.69;63.64;67.6;65.46;46.51;44.0;42.19;41.62;40.39;46.1;46.56;45.18;48.71;41.8;42.92;42.91;44.49;42.3;39.31;44.75;43.13;45.19;45.72;43.4;42.45;50.62;47.81;43.72;42.4;43.73;39.46;42.58;43.85;37.05;40.9;44.94;45.17;45.05;45.72;46.25;47.54;45.69;47.46;44.75;48.84;50.33;53.42;50.45;51.4;49.68;53.9;52.11;54.31;56.39;56.31;55.84;56.61;56.93;56.85;57.82;54.13;43.82;43.63;44.63;43.89;43.86;42.95;42.78;43.15;43.09;44.1;44.47;47.27;47.58;47.33;46.74;48.03;49.85;50.77;52.31;54.23;53.26;56.07;63.08;63.31;60.96;61.75;63.54;65.48;63.65;65.92;59.57;57.86;57.84;56.98;56.52;57.21;60.09;57.18;58.88;56.83;56.71;56.3;65.63;65.79;65.05;64.89;65.36;64.24;64.19;63.26;61.18;63.0;62.34;52.44;56.1;49.02 [False, False, False, False, False, False, True, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;13;8;7;6;8;7;8;12;7;11;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;9;12;10;7;9;9;9;9;11;12;12;9;13;11;4 9;12;7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;8;11;9;6;8;8;8;8;10;11;11;8;12;10;4 9;12;7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;8;11;9;6;8;8;8;8;10;11;11;8;12;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;False;True;True;False;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True 4AGS_A:GLU.349-.;4AGS_A:TYR.353-.;4AGS_B:VAL.31-.;4AGS_B:SER.32-.;4AGS_B:ALA.33-.;4AGS_B:THR.34-.;4AGS_B:CYS.35-B;4AGS_B:PRO.36-.;4AGS_B:PHE.37-.;4AGS_B:CYS.38-B;4AGS_B:HIS.39-.;4AGS_B:ARG.40-.;4AGS_B:VAL.41-.;4AGS_B:VAL.57-.;4AGS_B:GLY.58-.;4AGS_B:LEU.59-.;4AGS_B:ARG.60-.;4AGS_B:GLU.61-.;4AGS_B:GLU.62-B;4AGS_B:MSE.63-.;4AGS_B:TYR.67-.;4AGS_B:LYS.68-.;4AGS_B:ASN.71-.;4AGS_B:ARG.73-.;4AGS_B:GLU.74-.;4AGS_B:THR.75-.;4AGS_B:VAL.76-.;4AGS_B:PRO.77-.;4AGS_B:THR.78-.;4AGS_B:MSE.89-.;4AGS_B:PHE.90-.;4AGS_B:GLU.91-.;4AGS_B:SER.92-.;4AGS_B:MSE.93-.;4AGS_B:LEU.94-.;4AGS_B:ILE.95-.;4AGS_B:ILE.131-.;4AGS_B:HIS.135-.;4AGS_B:PHE.186-.;4AGS_B:ARG.189-B;4AGS_B:ASN.235-.;4AGS_B:TYR.236-.;4AGS_B:HIS.238-.;4AGS_P:EDO..-. 32.0 0.0 4.0 0.0 0.0 False False M . 2.0 20.0 20.0 20.0 False 30.74;30.12;29.59;28.91;28.02;30.1;30.6;31.68;32.03;33.14;34.02;34.94;33.28;34.38;34.67;35.34;35.5;36.02;36.62;37.47 50.44000244140625;48.77000045776367;48.349998474121094;44.599998474121094;42.5;45.82999801635742;44.22999954223633;46.709999084472656;42.92000198364258;48.29999923706055;53.63999938964844;55.209999084472656;51.88999938964844;53.62999725341797;58.18000030517578;56.900001525878906;54.54999923706055;53.970001220703125;54.6099967956543;55.540000915527344 47.96000289916992;47.85499954223633;46.619998931884766;46.619998931884766;46.28499984741211;47.900001525878906;48.29999923706055;48.98000144958496;50.14499855041504;49.81999969482422;50.85500144958496;51.78000259399414;53.31500053405762;53.78499984741211;50.93000030517578;53.6349983215332;55.209999084472656;57.255001068115234;58.654998779296875;58.9900016784668 True 20.0 20.0 0.0 0.4860658645629883 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_M 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.B__1.M_1.P 4ags 1 artifact 32 15 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.B A;B 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.M;1.P B;B 2;3 4ags__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -5.0901;27.087349999999997;133.31195 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;GSH:L:SG2;PHE:A:N;PHE:B:N;PHE:C:N;LEU:C:N;LYS:B:N;SER:B:C;GLY:C:N;GLY:A:C;LEU:B:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;CYS:B:SG;TYR:C:N;LEU:A:N;GLU:B:C;GLU:A:C;LYS:C:N;PHE:A:C;PRO:B:C;ASN:C:N;ALA:C:N;PRO:A:C;GSH:S:SG2;CYS:C:SG;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 7 20 11 1.B_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_37_type:hydrophobic_contacts;1.B_37_type:hydrophobic_contacts;1.B_75_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.P;1.Z B;B 3;4 1.B_92_66;1.B_74_48;1.B_76_50;1.B_75_49;1.B_60_34;1.B_37_11;1.B_91_65 1.B_34_8;1.B_35_9;1.B_36_10;1.B_37_11;1.B_38_12;1.B_40_14;1.B_58_32;1.B_59_33;1.B_60_34;1.B_61_35;1.B_63_37;1.B_74_48;1.B_75_49;1.B_76_50;1.B_77_51;1.B_90_64;1.B_91_65;1.B_92_66;1.B_93_67;1.B_95_69 15.0 3.6 12.0 1.07 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '117', '116', '1178', '1624'] ['63.04', '92.13', '36.76', '67.21', '21.08', '22.34'] ['23.82', '53.57', '8.82', '20.03', '8.20', '6.84'] ['14.20', '26.22', '19.81', '27.60', '0.25', '1.89'] ['0.00', '0.00', '0.00', '0.00', '2.21', '1.60'] ['143.98', '22.37', '-100.32', '137.61', '-152.92', '27.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.64', '8.92'] ['1.40', '1.41'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['1.06'] ['-2.21'] ['108.68'] ['O11', 'O11', 'N1', 'CG1', 'HG12'] ['2.62', '2.21', '2.53', '2.62', '2.21'] ['0.43', '0.40', '0.41', '0.43', '0.40'] ['94', '122', '111', '94', '122'] Fail GSH -106709 139 4AGS__M__GSH__A 0.938 0.16 47.0 1.0 40.0 1.0 B 1446.0 M 2.0 . A True 0.149;0.114;0.131;0.135;0.131;0.153;0.113;0.149;0.157;0.125;0.155;0.211;0.17;0.117;0.174;0.141;0.205;0.269;0.261;0.173;0.13;0.165;0.146;0.1;0.113;0.074;0.112;0.128;0.087;0.129;0.135;0.136;0.133;0.124;0.182;0.144;0.109;0.12;0.195;0.211;0.126;0.135;0.113;0.205 -0.279;-0.371;-0.165;0.003;0.009;0.334;-0.117;0.313;0.391;0.138;0.291;0.695;0.568;-0.429;0.729;-0.09;0.609;1.308;1.202;nan;-0.059;-0.16;0.051;-0.899;-0.755;-1.054;-0.523;-0.044;-0.826;nan;-0.025;-0.451;-0.03;nan;0.665;-0.024;-0.677;-0.284;1.108;0.695;-0.258;0.039;-0.399;nan 0.973;0.958;0.973;0.908;0.958;0.953;0.952;0.977;0.969;0.968;0.973;0.957;0.954;0.962;0.971;0.919;0.924;0.889;0.881;0.972;0.957;0.966;0.963;0.952;0.971;0.974;0.967;0.957;0.967;0.961;0.949;0.95;0.983;0.964;0.979;0.979;0.959;0.951;0.966;0.961;0.949;0.959;0.962;0.935 1.0;1.0;1.0;1.0;1.0;1.0;0.7999999999999999;1.0;1.0;0.7999999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0 45.82;48.0;48.18;47.59;48.93;51.08;54.27;56.94;52.98;46.35;50.61;47.15;49.58;53.54;55.16;58.62;55.47;61.62;57.34;58.74;62.06;52.26;51.48;53.83;56.59;51.73;50.6;51.94;55.55;58.89;60.99;58.82;58.42;63.2;62.03;62.28;61.58;58.57;63.51;61.43;62.65;61.55;60.76;66.75;65.0;65.67;58.72;55.24;50.78;49.98;55.58;56.42;50.43;50.05;49.82;47.23;48.22;49.04;51.46;48.05;45.64;46.24;46.62;44.9;44.56;43.59;46.74;44.2;45.9;44.57;45.75;45.89;45.8;41.82;46.88;48.3;47.19;48.1;47.27;47.02;49.46;46.18;48.9;49.54;48.95;48.73;44.83;44.24;46.41;48.09;43.28;44.19;42.85;42.3;43.81;42.91;42.0;47.37;48.73;48.72;45.47;49.42;53.08;49.48;64.79;62.82;60.93;60.2;60.73;58.09;61.02;60.61;63.19;63.65;61.97;64.02;62.37;62.02;63.36;60.26;59.68;58.29;55.21;63.34;64.77;68.28;66.56;66.17;64.74;65.13;66.51;64.6;64.09;67.21;72.56;76.35;72.98;72.63;82.02;87.1;86.67;90.22;85.48;72.27;71.63;69.56;71.62;72.38;73.72;76.18;75.33;78.27;65.36;63.64;62.91;62.58;60.98;58.99;58.69;53.92;59.71;56.98;56.31;53.65;58.44;54.9;53.49;54.59;51.78;51.78;51.31;51.03;57.83;59.84;59.6;56.95;60.85;61.84;63.78;65.24;66.9;53.05;53.39;54.5;54.18;54.66;53.23;56.46;52.45;52.04;51.7;51.65;50.01;49.79;52.04;52.4;54.52;52.73;49.39;52.67;51.98;53.48;51.51;53.65;53.15;57.47;59.25;60.18;60.62;50.97;50.61;48.94;46.57;49.56;50.12;51.0;50.78;48.79;47.1;45.13;50.93;50.47;48.3;45.35;48.22;47.9;47.96;46.66;45.76;45.11;46.43;46.52;46.22;47.78;46.42;46.58;42.97;48.79;49.14;46.95;48.41;50.34;51.36;54.98;52.07;46.64;48.67;46.33;47.81;51.48;55.3;59.16;62.69;63.64;67.6;65.46;46.51;44.0;42.19;41.62;40.39;46.1;46.56;45.18;48.71;41.8;42.92;42.91;44.49;42.3;39.31;44.75;43.13;45.19;45.72;43.4;42.45;50.62;47.81;43.72;42.4;43.73;39.46;42.58;43.85;37.05;40.9;44.94;45.17;45.05;45.72;46.25;47.54;45.69;47.46;44.75;48.84;50.33;53.42;50.45;51.4;49.68;53.9;52.11;54.31;56.39;56.31;55.84;56.61;56.93;56.85;57.82;54.13;43.82;43.63;44.63;43.89;43.86;42.95;42.78;43.15;43.09;44.1;44.47;46.66;46.58;46.77;46.28;46.21;47.21;47.29;47.92;47.35;43.5;50.18;63.08;63.31;60.96;61.75;63.54;65.48;63.65;65.92;59.57;57.86;57.84;56.98;56.52;57.21;60.09;57.18;58.88;56.83;56.71;56.3;65.63;65.79;65.05;64.89;65.36;64.24;64.19;63.26;61.18;63.0;62.34;52.44;56.1;49.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;13;8;7;6;8;7;8;12;7;11;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;9;12;10;7;9;9;9;9;11;12;12;9;13;11;4 9;12;7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;8;11;9;6;8;8;8;8;10;11;11;8;12;10;4 9;12;7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;8;11;9;6;8;8;8;8;10;11;11;8;12;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_A:GLU.349-.;4AGS_A:TYR.353-.;4AGS_B:VAL.31-.;4AGS_B:SER.32-.;4AGS_B:ALA.33-.;4AGS_B:THR.34-.;4AGS_B:CYS.35-A;4AGS_B:PRO.36-.;4AGS_B:PHE.37-.;4AGS_B:CYS.38-A;4AGS_B:HIS.39-.;4AGS_B:ARG.40-.;4AGS_B:VAL.41-.;4AGS_B:VAL.57-.;4AGS_B:GLY.58-.;4AGS_B:LEU.59-.;4AGS_B:ARG.60-.;4AGS_B:GLU.61-.;4AGS_B:GLU.62-A;4AGS_B:MSE.63-.;4AGS_B:TYR.67-.;4AGS_B:LYS.68-.;4AGS_B:ASN.71-.;4AGS_B:ARG.73-.;4AGS_B:GLU.74-.;4AGS_B:THR.75-.;4AGS_B:VAL.76-.;4AGS_B:PRO.77-.;4AGS_B:THR.78-.;4AGS_B:MSE.89-.;4AGS_B:PHE.90-.;4AGS_B:GLU.91-.;4AGS_B:SER.92-.;4AGS_B:MSE.93-.;4AGS_B:LEU.94-.;4AGS_B:ILE.95-.;4AGS_B:ILE.131-.;4AGS_B:HIS.135-.;4AGS_B:PHE.186-.;4AGS_B:ARG.189-A;4AGS_B:ASN.235-.;4AGS_B:TYR.236-.;4AGS_B:HIS.238-.;4AGS_P:EDO..-. 32.0 0.0 4.0 0.0 0.0 False False M . 2.0 20.0 20.0 20.0 False 50.44;48.77;48.35;44.6;42.5;45.83;44.23;46.71;42.92;48.3;53.64;55.21;51.89;53.63;58.18;56.9;54.55;53.97;54.61;55.54 50.44000244140625;48.77000045776367;48.349998474121094;44.599998474121094;42.5;45.82999801635742;44.22999954223633;46.709999084472656;42.92000198364258;48.29999923706055;53.63999938964844;55.209999084472656;51.88999938964844;53.62999725341797;58.18000030517578;56.900001525878906;54.54999923706055;53.970001220703125;54.6099967956543;55.540000915527344 47.96000289916992;47.85499954223633;46.619998931884766;46.619998931884766;46.28499984741211;47.900001525878906;48.29999923706055;48.98000144958496;50.14499855041504;49.81999969482422;50.85500144958496;51.78000259399414;53.31500053405762;53.78499984741211;50.93000030517578;53.6349983215332;55.209999084472656;57.255001068115234;58.654998779296875;58.9900016784668 False 20.0 20.0 0.0 0.4892327785491943 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_M 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.B__1.M_1.P 4ags 1 artifact 32 15 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.B A;B 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.M;1.P B;B 2;3 4ags__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -5.0901;27.087349999999997;133.31195 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;GSH:L:SG2;PHE:A:N;PHE:B:N;PHE:C:N;LEU:C:N;LYS:B:N;SER:B:C;GLY:C:N;GLY:A:C;LEU:B:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;CYS:B:SG;TYR:C:N;LEU:A:N;GLU:B:C;GLU:A:C;LYS:C:N;PHE:A:C;PRO:B:C;ASN:C:N;ALA:C:N;PRO:A:C;GSH:S:SG2;CYS:C:SG;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 7 20 11 1.B_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_37_type:hydrophobic_contacts;1.B_37_type:hydrophobic_contacts;1.B_75_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.P;1.Z B;B 3;4 1.B_92_66;1.B_74_48;1.B_76_50;1.B_75_49;1.B_60_34;1.B_37_11;1.B_91_65 1.B_34_8;1.B_35_9;1.B_36_10;1.B_37_11;1.B_38_12;1.B_40_14;1.B_58_32;1.B_59_33;1.B_60_34;1.B_61_35;1.B_63_37;1.B_74_48;1.B_75_49;1.B_76_50;1.B_77_51;1.B_90_64;1.B_91_65;1.B_92_66;1.B_93_67;1.B_95_69 14.0 3.48 12.0 1.39 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['63.20', '33.86', '77.14'] ['32.48', '18.57', '39.41'] ['1.32', '12.97', '5.44'] ['1.36', '0.00', '3.45'] ['151.36', '-33.53', '-159.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.31', '8.60'] ['1.40', '1.40'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'C3,CA3,N3'] ['471', '1899', '34', '54'] ['115.83', '122.95', '111.28', '110.43'] ['1.73', '1.69', '1.43', '1.93'] ['0.08', '0.11', '0.67', '0.04'] ['2.79', '-2.47', '2.58', '2.11'] ['120.67', '118.78', '114.97', '114.49'] Fail GSH -106711 141 4AGS__S__GSH__B 0.965 0.125 43.09 1.0 40.0 1.0 C 1451.0 S 2.0 . B False 0.147;0.137;0.138;0.158;0.102;0.086;0.108;0.185;0.148;0.137;0.182;0.172;0.114;0.068;0.119;0.117;0.23;0.207;0.103;0.106;0.103;0.113;0.111;0.093;0.11;0.157;0.164;0.153;0.115;0.148;0.161;0.127;0.113;0.18;0.145;0.119;0.155;0.208;0.095;0.137;0.095;0.13 -0.306;0.078;0.098;0.342;-0.542;-0.844;-0.223;0.927;0.221;0.394;0.279;0.605;-0.485;-0.984;-0.495;-0.655;0.792;0.488;nan;-0.527;-0.988;-0.458;-0.741;-1.02;-0.422;0.323;0.569;0.334;-0.402;-0.292;0.433;nan;-0.606;0.647;-0.006;-0.3;0.353;0.652;-0.736;0.078;-0.695;nan 0.936;0.914;0.952;0.973;0.929;0.956;0.982;0.964;0.988;0.983;0.972;0.965;0.948;0.977;0.929;0.971;0.919;0.879;0.981;0.975;0.964;0.959;0.957;0.977;0.983;0.977;0.964;0.966;0.97;0.955;0.969;0.969;0.973;0.958;0.959;0.967;0.98;0.965;0.963;0.975;0.979;0.959 1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7000000000000001;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0 49.17;50.0;52.67;50.47;52.5;59.76;58.73;58.85;61.31;55.71;57.13;55.26;60.8;59.94;63.53;66.71;68.1;71.45;66.1;72.99;70.73;51.97;45.97;44.9;46.36;43.82;46.05;48.04;47.9;49.93;48.9;53.79;53.68;45.11;46.53;48.86;52.04;47.38;47.96;48.4;48.01;49.56;47.78;47.44;46.32;48.89;50.37;51.9;51.45;49.99;52.77;50.66;53.51;48.34;45.88;45.27;44.41;47.18;47.28;42.71;41.53;40.0;38.72;41.18;42.58;42.28;39.5;39.47;41.77;45.84;39.54;39.71;40.57;38.11;41.52;40.27;41.39;42.37;42.04;42.74;45.45;44.02;46.18;44.5;43.33;44.74;44.89;38.96;41.14;38.9;42.11;39.05;38.29;40.12;43.78;46.63;45.94;49.61;47.31;50.24;43.36;51.37;50.77;48.16;51.02;49.03;49.45;48.5;44.9;45.9;42.61;39.26;45.72;44.26;43.98;49.88;44.98;44.62;44.74;40.45;45.48;45.51;47.1;46.76;46.08;49.58;51.92;52.9;51.06;48.77;53.36;48.31;49.69;50.6;49.86;51.03;52.62;52.43;53.51;51.42;50.77;55.91;52.61;50.3;58.05;61.59;71.0;78.48;78.54;49.12;46.62;46.89;44.54;44.85;43.22;45.86;42.22;43.24;42.61;43.72;43.6;41.32;40.88;43.05;39.67;43.74;40.51;44.0;41.37;46.0;43.79;46.31;44.47;42.72;43.97;45.11;45.28;47.1;45.59;44.53;44.79;46.01;44.78;46.26;49.19;47.25;47.61;48.5;48.01;49.43;50.51;51.64;55.16;56.66;54.76;54.98;58.86;42.05;45.52;45.91;48.07;46.42;50.27;52.8;53.35;52.74;45.7;44.48;43.8;42.54;45.51;46.64;44.25;42.5;40.6;43.19;40.81;42.62;44.58;40.01;41.26;40.65;41.35;44.31;41.24;41.39;41.23;40.34;42.58;46.67;46.11;43.75;43.7;44.5;47.6;47.64;47.42;48.03;46.6;46.56;46.7;47.88;46.78;47.22;48.7;45.89;46.84;44.84;44.59;48.05;48.13;50.21;49.73;54.5;43.84;44.43;47.19;46.92;44.1;41.5;47.02;45.8;45.93;46.93;47.75;43.96;52.34;52.06;44.5;45.94;47.51;48.26;45.56;46.48;45.46;44.57;47.01;46.5;45.64;50.57;47.21;47.93;45.92;46.84;42.42;43.03;42.54;45.06;44.32;47.19;43.17;49.47;42.2;43.99;45.48;45.01;46.88;48.68;52.37;48.13;50.45;49.99;41.92;38.23;38.96;38.67;38.39;35.97;36.1;38.81;36.71;38.1;38.24;41.6;41.86;41.15;40.9;42.85;43.65;43.98;47.62;45.52;45.78;46.48;43.43;44.45;46.67;44.41;42.66;48.1;47.35;43.34;43.9;45.61;45.67;45.86;45.24;45.95;50.68;44.58;48.53;48.32;48.48;50.3;45.38;48.43;45.29;45.94;50.4;46.73;48.23;47.84;46.49;47.14;59.84;58.8;55.69;50.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;13;13;8;7;8;7;8;12;7;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;12;10;7;9;9;9;9;11;12;12;9;13;11;4 9;12;12;7;6;7;6;7;11;6;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;4 9;12;12;7;6;7;6;7;11;6;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;False;True;True;True;True 4AGS_B:GLU.349-.;4AGS_B:TYR.353-.;4AGS_C:TYR.30-.;4AGS_C:VAL.31-.;4AGS_C:SER.32-.;4AGS_C:THR.34-.;4AGS_C:CYS.35-B;4AGS_C:PRO.36-.;4AGS_C:PHE.37-.;4AGS_C:CYS.38-.;4AGS_C:ARG.40-.;4AGS_C:VAL.41-.;4AGS_C:VAL.57-.;4AGS_C:GLY.58-.;4AGS_C:LEU.59-.;4AGS_C:ARG.60-.;4AGS_C:GLU.61-B;4AGS_C:GLU.62-.;4AGS_C:MSE.63-.;4AGS_C:TYR.67-.;4AGS_C:LYS.68-.;4AGS_C:ASN.71-.;4AGS_C:ARG.73-.;4AGS_C:GLU.74-.;4AGS_C:THR.75-.;4AGS_C:VAL.76-.;4AGS_C:PRO.77-.;4AGS_C:THR.78-.;4AGS_C:PHE.90-B;4AGS_C:GLU.91-.;4AGS_C:SER.92-.;4AGS_C:MSE.93-.;4AGS_C:LEU.94-.;4AGS_C:ILE.95-.;4AGS_C:ILE.131-.;4AGS_C:HIS.135-.;4AGS_C:PHE.186-.;4AGS_C:ARG.189-B;4AGS_C:ASN.235-.;4AGS_C:TYR.236-.;4AGS_C:HIS.238-.;4AGS_V:EDO..-. 37.0 0.0 4.0 0.0 0.0 False False S . 2.0 20.0 20.0 20.0 False 44.31;45.02;43.49;34.39;39.4;45.7;46.59;46.38;43.02;46.46;45.27;45.97;45.41;44.55;48.05;47.3;46.81;47.89;47.16;47.58 41.28000259399414;41.12999725341797;40.7400016784668;34.34000015258789;38.400001525878906;41.599998474121094;40.76000213623047;41.029998779296875;35.099998474121094;42.31999969482422;43.900001525878906;42.38999938964844;42.31999969482422;45.94000244140625;58.04999923706055;40.689998626708984;38.81999969482422;39.26000213623047;37.93000030517578;37.029998779296875 44.84000015258789;44.279998779296875;43.8700008392334;43.96000289916992;43.84000015258789;43.79999923706055;42.60000038146973;42.540000915527344;42.540000915527344;42.560001373291016;43.494998931884766;44.25;44.39500045776367;43.96500205993652;44.2400016784668;45.01500129699707;45.51499938964844;45.90999984741211;45.90999984741211;46.76000213623047 False 20.0 20.0 0.0 0.4576342105865478 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_S 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.C__1.S_1.V 4ags 1 artifact 34 18 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B;1.C B;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.S;1.V C;C 2;3 4ags__1__1.S 1 S GSH SMALLMOLECULE cofactor 11 12.956650000000002;1.2382500000000003;81.65445000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 True MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;PHE:A:N;PHE:B:N;LYS:B:N;PHE:C:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GLY:A:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;TYR:C:N;LEU:A:N;GLU:A:C;LYS:C:N;PHE:A:C;CYS:C:SG;ASN:C:N;ALA:C:N;GSH:S:SG2;PRO:A:C;PRO:B:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 8 22 14 1.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_91_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_40_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_60_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_37_type:hydrophobic_contacts;1.C_37_type:hydrophobic_contacts;1.C_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_74_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.AA;1.V C;C 4;3 1.C_77_53;1.C_92_65;1.C_74_50;1.C_76_52;1.C_60_36;1.C_37_13;1.C_40_16;1.C_91_64 1.C_32_8;1.C_34_10;1.C_35_11;1.C_36_12;1.C_37_13;1.C_38_14;1.C_40_16;1.C_58_34;1.C_59_35;1.C_60_36;1.C_61_37;1.C_63_39;1.C_74_50;1.C_75_51;1.C_76_52;1.C_77_53;1.C_90_63;1.C_91_64;1.C_92_65;1.C_93_66;1.C_95_68;1.C_238_211 14.0 3.65 12.0 1.06 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2'] ['367', '928', '1831', '117'] ['62.86', '17.18', '18.24', '24.28'] ['31.45', '6.97', '7.44', '18.57'] ['2.45', '0.58', '2.34', '3.39'] ['1.09', '4.42', '1.97', '2.56'] ['150.22', '156.75', '-23.76', '-43.11'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.53', '9.23'] ['1.40', '1.41'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.09'] ['-2.21'] ['108.10'] Fail GSH -106712 142 4AGS__S__GSH__A 0.965 0.125 43.09 1.0 40.0 1.0 C 1451.0 S 2.0 . A True 0.147;0.137;0.138;0.158;0.102;0.086;0.108;0.185;0.148;0.137;0.182;0.172;0.114;0.068;0.119;0.117;0.23;0.207;0.103;0.106;0.103;0.113;0.111;0.093;0.11;0.157;0.164;0.153;0.115;0.148;0.161;0.127;0.113;0.18;0.145;0.119;0.155;0.208;0.095;0.137;0.095;0.13 -0.306;0.078;0.098;0.342;-0.542;-0.844;-0.223;0.927;0.221;0.394;0.279;0.605;-0.485;-0.984;-0.495;-0.655;0.792;0.488;nan;-0.527;-0.988;-0.458;-0.741;-1.02;-0.422;0.323;0.569;0.334;-0.402;-0.292;0.433;nan;-0.606;0.647;-0.006;-0.3;0.353;0.652;-0.736;0.078;-0.695;nan 0.936;0.914;0.952;0.973;0.929;0.956;0.982;0.964;0.988;0.983;0.972;0.965;0.948;0.977;0.929;0.971;0.919;0.879;0.981;0.975;0.964;0.959;0.957;0.977;0.983;0.977;0.964;0.966;0.97;0.955;0.969;0.969;0.973;0.958;0.959;0.967;0.98;0.965;0.963;0.975;0.979;0.959 1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.29999999999999993;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0 49.17;50.0;52.67;50.47;52.5;59.76;58.73;58.85;61.31;55.71;57.13;55.26;60.8;59.94;63.53;66.71;68.1;71.45;66.1;72.99;70.73;51.97;45.97;44.9;46.36;43.82;46.05;48.04;47.9;49.93;48.9;53.79;53.68;45.11;46.53;48.86;52.04;47.38;47.96;48.4;48.01;49.56;47.78;47.44;46.32;48.89;50.37;51.9;51.45;49.99;52.77;50.66;53.51;47.26;43.95;43.93;41.63;44.24;41.8;42.71;41.53;40.0;38.72;41.18;42.58;42.28;39.5;39.47;41.77;45.84;39.54;39.71;40.57;38.11;41.52;40.27;41.39;42.37;42.04;42.74;45.45;44.02;46.18;44.5;43.33;44.74;44.89;38.96;41.14;38.9;42.11;39.05;38.29;40.12;43.78;46.63;45.94;49.61;47.31;50.24;43.36;51.37;50.77;48.16;51.02;49.03;49.45;48.5;44.9;45.9;42.61;39.26;45.72;44.26;43.98;49.88;44.98;44.62;44.74;40.45;45.48;45.51;47.1;46.76;46.08;49.58;51.92;52.9;51.06;48.77;53.36;49.61;52.85;52.83;53.43;56.61;61.41;62.37;62.58;63.67;50.77;55.91;52.61;50.3;58.05;61.59;71.0;78.48;78.54;49.12;46.62;46.89;44.54;44.85;43.22;45.86;42.22;43.24;42.61;43.72;43.6;41.32;40.88;43.05;39.67;43.74;40.51;44.0;41.37;46.0;43.79;46.31;44.47;42.72;43.97;45.11;45.28;47.1;45.59;44.53;44.79;46.01;44.78;46.26;49.19;47.25;47.61;48.5;48.01;49.43;50.51;51.64;55.16;56.66;54.76;54.98;58.86;42.05;45.52;45.91;48.07;46.42;50.27;52.8;53.35;52.74;45.7;44.48;43.8;42.54;45.51;46.64;44.25;42.5;40.6;43.19;40.81;42.62;44.58;40.01;41.26;40.65;41.35;44.31;41.24;41.39;41.23;40.34;42.58;46.67;46.11;43.75;43.7;44.5;49.15;48.35;47.54;47.72;47.95;48.47;49.17;49.13;50.14;51.07;51.4;45.89;46.84;44.84;44.59;48.05;48.13;50.21;49.73;54.5;43.84;44.43;47.19;46.92;44.1;41.5;47.02;45.8;45.93;46.93;47.75;43.96;52.34;52.06;44.5;45.94;47.51;48.26;45.56;46.48;45.46;44.57;47.01;46.5;45.64;50.57;47.21;47.93;45.92;46.84;42.42;43.03;42.54;45.06;44.32;47.19;43.17;49.47;42.2;43.99;45.48;45.01;46.88;48.68;52.37;48.13;50.45;49.99;41.92;38.23;38.96;38.67;38.39;35.97;36.1;38.81;36.71;38.1;38.24;41.51;41.72;41.08;40.83;42.64;43.3;43.54;47.0;45.27;44.23;45.96;43.43;44.45;46.67;44.41;42.66;48.1;47.35;43.34;43.9;45.61;45.67;45.86;45.24;45.95;50.68;44.58;48.53;48.32;48.48;50.3;45.38;48.43;45.29;45.94;50.4;46.73;48.23;47.84;46.49;47.14;59.84;58.8;55.69;50.08 [False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;13;13;8;7;8;7;8;12;7;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;12;10;7;9;9;9;9;11;12;12;9;13;11;4 9;12;12;7;6;7;6;7;11;6;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;4 9;12;12;7;6;7;6;7;11;6;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_B:GLU.349-.;4AGS_B:TYR.353-.;4AGS_C:TYR.30-.;4AGS_C:VAL.31-.;4AGS_C:SER.32-.;4AGS_C:THR.34-.;4AGS_C:CYS.35-A;4AGS_C:PRO.36-.;4AGS_C:PHE.37-.;4AGS_C:CYS.38-.;4AGS_C:ARG.40-.;4AGS_C:VAL.41-.;4AGS_C:VAL.57-.;4AGS_C:GLY.58-.;4AGS_C:LEU.59-.;4AGS_C:ARG.60-.;4AGS_C:GLU.61-A;4AGS_C:GLU.62-.;4AGS_C:MSE.63-.;4AGS_C:TYR.67-.;4AGS_C:LYS.68-.;4AGS_C:ASN.71-.;4AGS_C:ARG.73-.;4AGS_C:GLU.74-.;4AGS_C:THR.75-.;4AGS_C:VAL.76-.;4AGS_C:PRO.77-.;4AGS_C:THR.78-.;4AGS_C:PHE.90-A;4AGS_C:GLU.91-.;4AGS_C:SER.92-.;4AGS_C:MSE.93-.;4AGS_C:LEU.94-.;4AGS_C:ILE.95-.;4AGS_C:ILE.131-.;4AGS_C:HIS.135-.;4AGS_C:PHE.186-.;4AGS_C:ARG.189-A;4AGS_C:ASN.235-.;4AGS_C:TYR.236-.;4AGS_C:HIS.238-.;4AGS_V:EDO..-. 37.0 0.0 4.0 0.0 0.0 False False S . 2.0 20.0 20.0 20.0 False 41.28;41.13;40.74;34.34;38.4;41.6;40.76;41.03;35.1;42.32;43.9;42.39;42.32;45.94;58.05;40.69;38.82;39.26;37.93;37.03 41.28000259399414;41.12999725341797;40.7400016784668;34.34000015258789;38.400001525878906;41.599998474121094;40.76000213623047;41.029998779296875;35.099998474121094;42.31999969482422;43.900001525878906;42.38999938964844;42.31999969482422;45.94000244140625;58.04999923706055;40.689998626708984;38.81999969482422;39.26000213623047;37.93000030517578;37.029998779296875 44.84000015258789;44.279998779296875;43.8700008392334;43.96000289916992;43.84000015258789;43.79999923706055;42.60000038146973;42.540000915527344;42.540000915527344;42.560001373291016;43.494998931884766;44.25;44.39500045776367;43.96500205993652;44.2400016784668;45.01500129699707;45.51499938964844;45.90999984741211;45.90999984741211;46.76000213623047 True 20.0 20.0 0.0 0.4537649154663086 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_S 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.C__1.S_1.V 4ags 1 artifact 34 18 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B;1.C B;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.S;1.V C;C 2;3 4ags__1__1.S 1 S GSH SMALLMOLECULE cofactor 11 12.956650000000002;1.2382500000000003;81.65445000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 True MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;PHE:A:N;PHE:B:N;LYS:B:N;PHE:C:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GLY:A:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;TYR:C:N;LEU:A:N;GLU:A:C;LYS:C:N;PHE:A:C;CYS:C:SG;ASN:C:N;ALA:C:N;GSH:S:SG2;PRO:A:C;PRO:B:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 8 22 14 1.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_91_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_40_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_60_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_37_type:hydrophobic_contacts;1.C_37_type:hydrophobic_contacts;1.C_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_74_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.AA;1.V C;C 4;3 1.C_77_53;1.C_92_65;1.C_74_50;1.C_76_52;1.C_60_36;1.C_37_13;1.C_40_16;1.C_91_64 1.C_32_8;1.C_34_10;1.C_35_11;1.C_36_12;1.C_37_13;1.C_38_14;1.C_40_16;1.C_58_34;1.C_59_35;1.C_60_36;1.C_61_37;1.C_63_39;1.C_74_50;1.C_75_51;1.C_76_52;1.C_77_53;1.C_90_63;1.C_91_64;1.C_92_65;1.C_93_66;1.C_95_68;1.C_238_211 15.0 3.79 12.0 1.02 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['35.77', '67.48'] ['9.06', '20.56'] ['18.77', '26.98'] ['0.00', '0.00'] ['-99.28', '138.23'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.08', '9.22'] ['1.41', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.62'] ['-2.21'] ['111.71'] ['O31', 'HB23', 'HB23', 'CB2', 'O11'] ['2.15', '2.35', '1.74', '2.30', '2.32'] ['0.45', '0.66', '0.51', '0.45', '0.45'] ['84', '24', '59', '85', '83'] Fail GSH -106714 144 4AGS__E__GSH__B 0.963 0.12 50.77 1.0 40.0 1.0 A 1450.0 E 2.0 . B False 0.083;0.099;0.096;0.09;0.145;0.185;0.16;0.116;0.137;0.187;0.165;0.138;0.101;0.135;0.145;0.23;0.221;0.227;0.191;0.19;0.122;0.128;0.202;0.094;0.11;0.116;0.09;0.172;0.138;0.202;0.161;0.213;0.182;0.108;0.089;0.165;0.255;0.096;0.123;0.086;0.259;0.106 -1.068;-0.592;-0.614;-0.773;0.564;0.927;0.447;-0.053;-0.005;0.351;0.474;-0.034;-0.451;-0.201;-0.253;0.792;0.673;nan;1.133;0.174;-0.319;-0.497;0.422;-0.703;-0.56;-0.249;-0.773;0.674;-0.425;1.111;nan;1.236;0.685;-0.696;-0.793;0.542;1.328;-0.721;-0.195;-0.842;1.176;-0.527 0.971;0.882;0.947;0.957;0.978;0.957;0.962;0.985;0.983;0.955;0.942;0.974;0.962;0.962;0.918;0.882;0.873;0.957;0.949;0.962;0.943;0.912;0.909;0.967;0.964;0.945;0.984;0.905;0.942;0.975;0.967;0.97;0.976;0.968;0.969;0.972;0.948;0.965;0.96;0.975;0.95;0.944 1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.4;1.0;1.0;1.0;1.0;1.0 61.53;60.99;64.23;69.93;59.71;58.27;65.95;63.33;64.42;64.06;63.95;63.16;65.92;65.59;64.59;61.67;60.63;69.55;59.48;61.03;60.51;63.44;60.76;60.55;59.7;57.45;55.3;53.53;50.14;56.43;55.13;51.24;49.98;49.21;47.57;49.29;50.95;50.73;49.33;50.0;48.92;49.31;51.46;51.45;51.61;50.24;50.82;50.44;48.26;49.82;50.21;48.38;44.16;52.82;55.19;47.6;48.54;48.33;49.12;48.15;48.13;49.02;50.92;48.85;50.2;47.44;46.0;49.01;46.56;45.65;44.62;43.66;45.43;48.79;48.96;50.1;51.7;50.68;51.66;55.8;50.95;55.39;50.18;70.13;70.11;69.17;68.67;70.73;72.72;72.36;70.57;70.65;68.32;67.97;67.25;67.23;67.45;69.22;65.73;62.92;60.41;62.81;67.41;69.92;73.6;72.49;67.98;66.57;66.85;66.44;64.01;64.41;63.38;75.62;80.22;82.04;86.01;80.02;78.46;74.05;67.67;72.3;81.76;84.29;85.02;83.79;83.4;88.84;93.47;95.95;101.08;82.72;80.81;82.15;85.79;76.89;76.91;71.48;67.44;76.01;70.69;69.71;69.87;69.0;65.03;65.12;64.02;62.22;60.32;59.11;57.83;71.41;73.34;76.77;78.25;76.17;74.7;77.45;76.59;77.34;73.21;66.9;67.2;66.56;64.76;61.88;61.05;57.78;66.52;65.84;65.77;65.22;64.13;63.72;60.88;62.87;61.85;60.76;63.66;65.08;65.5;61.9;61.4;69.84;73.59;76.98;76.78;79.54;59.96;59.01;57.0;58.37;56.77;59.46;58.33;55.28;54.31;54.14;51.69;55.14;55.22;54.07;54.55;54.53;55.2;59.68;53.41;51.68;53.82;53.82;54.64;55.01;52.91;56.39;55.88;56.39;63.52;60.86;58.1;55.39;63.54;67.17;70.37;71.47;73.4;76.83;75.45;56.6;51.09;49.43;50.66;52.09;57.2;61.1;55.11;63.69;46.88;45.51;45.76;46.19;46.26;47.19;47.83;47.83;49.34;50.24;52.02;52.75;55.31;52.62;46.87;48.5;47.91;50.2;48.3;48.29;46.7;50.07;49.07;50.17;48.15;49.71;51.34;53.0;50.49;55.52;46.48;48.98;47.59;47.83;49.38;52.92;49.85;50.33;49.5;49.99;50.0;45.79;51.14;52.57;54.05;53.06;52.08;51.6;43.98;44.76;43.16;40.08;43.52;46.59;48.6;47.03;50.87;51.54;50.67;42.2;42.57;42.35;41.54;44.24;44.22;45.88;47.06;47.38;44.96;48.82;47.83;49.81;51.74;52.65;49.93;51.53;61.38;50.18;48.71;47.6;47.9;50.0;47.78;45.62;48.77;45.42;48.45;45.5;47.29;51.86;50.34;51.12;51.47;48.93;53.6;51.36;53.05;52.95;52.99;52.09;51.97;56.9;56.78;55.34;60.34;67.23;71.29;70.21;69.96;56.58;59.17;58.1;58.3;61.79;64.15;69.87;66.99;70.95;71.17;70.58;71.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False] .;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;. 8;7;6;8;7;8;12;7;11;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;12;10;7;9;9;9;9;11;12;12;9;13;11;10;13 7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;9;12 7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4AGS_A:VAL.31-.;4AGS_A:SER.32-.;4AGS_A:ALA.33-.;4AGS_A:THR.34-.;4AGS_A:CYS.35-B;4AGS_A:PRO.36-.;4AGS_A:PHE.37-.;4AGS_A:CYS.38-.;4AGS_A:HIS.39-.;4AGS_A:ARG.40-.;4AGS_A:VAL.41-.;4AGS_A:VAL.57-.;4AGS_A:GLY.58-.;4AGS_A:LEU.59-.;4AGS_A:ARG.60-.;4AGS_A:GLU.61-B;4AGS_A:GLU.62-.;4AGS_A:MSE.63-.;4AGS_A:TYR.67-.;4AGS_A:LYS.68-.;4AGS_A:ASN.71-.;4AGS_A:ARG.73-.;4AGS_A:GLU.74-.;4AGS_A:THR.75-.;4AGS_A:VAL.76-.;4AGS_A:PRO.77-.;4AGS_A:THR.78-.;4AGS_A:PHE.90-.;4AGS_A:GLU.91-.;4AGS_A:SER.92-.;4AGS_A:MSE.93-.;4AGS_A:LEU.94-.;4AGS_A:ILE.95-.;4AGS_A:ILE.131-.;4AGS_A:HIS.135-.;4AGS_A:PHE.186-.;4AGS_A:ARG.189-B;4AGS_A:ASN.235-.;4AGS_A:TYR.236-.;4AGS_A:HIS.238-.;4AGS_C:GLU.349-.;4AGS_C:TYR.353-. 26.0 0.0 3.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 49.25;52.56;50.65;46.86;48.97;50.03;50.34;49.67;46.57;55.18;59.27;61.12;64.49;59.25;62.98;64.78;63.13;65.97;65.28;67.85 42.540000915527344;45.0;43.63999938964844;42.26000213623047;41.980003356933594;42.81999969482422;42.34000015258789;42.26000213623047;37.0099983215332;44.14999771118164;44.5099983215332;44.70000076293945;44.56999969482422;45.040000915527344;47.42000198364258;48.369998931884766;47.720001220703125;48.4900016784668;50.77000045776367;51.13999938964844 54.224998474121094;52.75;51.46000289916992;51.45000076293945;50.84499931335449;51.53499984741211;51.53499984741211;51.64499855041504;51.540000915527344;52.2549991607666;54.13999938964844;57.0;58.369998931884766;55.220001220703125;52.08000183105469;58.18499946594238;61.900001525878906;63.040000915527344;62.80999755859375;66.44000244140625 False 20.0 20.0 0.0 0.6227054595947266 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_E 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.A__1.E 4ags 1 artifact 22 13 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.C A;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.E A 2 4ags__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 53.8125;17.4673;123.11404999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ARG:A:C;PHE:A:N;GSH:L:SG2;PHE:C:N;PRO:B:N;ASP:B:N;GLY:B:N;CYS:A:SG;GLU:C:C;PHE:B:C;HIS:A:N;ASN:B:N;GLN:B:C;MSE:C:N;GSH:D:SG2;ALA:A:N;TYR:C:N;GLU:A:C;PHE:A:C;ASN:C:N;GSH:S:SG2;MSE:B:N;LEU:A:C;THR:B:C;ALA:B:C;MSE:B:C;SER:C:C;MSE:A:N;PHE:B:N;LYS:B:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GSH:E:SG2;GLY:A:C;SER:C:N;LYS:A:N;SER:B:N;SER:A:C;ASN:A:N;GLN:A:C;THR:C:C;GLY:C:C;GLY:B:C;ASP:C:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;LEU:B:N;PRO:C:C;SER:A:N;ASP:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;LEU:A:N;CYS:B:SG;LYS:C:N;PRO:B:C;CYS:C:SG;ALA:C:N;PRO:A:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;ALA:B:N;HIS:B:N;GLY:A:N False True True 8 22 13 1.A_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_92_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:hydrophobic_contacts;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_75_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.C A;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.Y A 4 1.A_37_12;1.A_92_67;1.A_91_66;1.A_40_15;1.A_76_51;1.A_60_35;1.A_74_49;1.A_75_50 1.A_32_7;1.A_34_9;1.A_35_10;1.A_36_11;1.A_37_12;1.A_38_13;1.A_40_15;1.A_58_33;1.A_59_34;1.A_60_35;1.A_61_36;1.A_63_38;1.A_74_49;1.A_75_50;1.A_76_51;1.A_77_52;1.A_90_65;1.A_91_66;1.A_92_67;1.A_93_68;1.A_95_70;1.C_353_326 15.0 3.56 12.0 0.79 15.0 ['CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['367', '116'] ['58.52', '74.34'] ['18.53', '33.90'] ['7.23', '11.68'] ['0.27', '0.00'] ['135.71', '153.53'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.48', '8.84'] ['1.40', '1.41'] Fail GSH -106715 145 4AGS__E__GSH__A 0.963 0.12 50.77 1.0 40.0 1.0 A 1450.0 E 2.0 . 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61.53;60.99;64.23;69.93;59.71;58.27;65.95;63.33;64.42;64.06;63.95;63.16;65.92;65.59;64.59;61.67;60.63;69.55;59.48;61.03;60.51;63.44;60.76;60.55;59.7;58.0;56.13;54.01;50.57;58.04;58.41;51.24;49.98;49.21;47.57;49.29;50.95;50.73;49.33;50.0;48.92;49.31;51.46;51.45;51.61;50.24;50.82;50.44;48.26;49.82;50.21;48.38;44.16;52.82;55.19;47.6;48.54;48.33;49.12;48.15;48.13;49.02;50.92;48.85;50.2;47.44;46.0;49.01;46.56;45.65;44.62;43.66;45.43;48.79;48.96;50.1;51.7;50.68;51.66;55.8;50.95;55.39;50.18;70.13;70.11;69.17;68.67;70.73;72.72;72.36;70.57;70.65;68.32;67.97;67.25;67.23;67.45;69.22;65.73;62.92;60.41;62.81;67.41;69.92;73.6;72.49;67.98;66.57;66.85;66.44;64.01;64.41;63.38;76.2;80.58;82.34;85.98;81.74;84.7;85.35;82.02;88.08;81.76;84.29;85.02;83.79;83.4;88.84;93.47;95.95;101.08;82.72;80.81;82.15;85.79;76.89;76.91;71.48;67.44;76.01;70.69;69.71;69.87;69.0;65.03;65.12;64.02;62.22;60.32;59.11;57.83;71.41;73.34;76.77;78.25;76.17;74.7;77.45;76.59;77.34;73.21;66.9;67.2;66.56;64.76;61.88;61.05;57.78;66.52;65.84;65.77;65.22;64.13;63.72;60.88;62.87;61.85;60.76;63.66;65.08;65.5;61.9;61.4;69.84;73.59;76.98;76.78;79.54;59.96;59.01;57.0;58.37;56.77;59.46;58.33;55.28;54.31;54.14;51.69;55.14;55.22;54.07;54.55;54.53;55.2;59.68;53.41;51.68;53.82;53.82;54.64;55.01;52.91;56.39;55.88;56.39;63.52;60.86;58.1;55.39;63.54;67.17;70.37;71.47;73.4;76.83;75.45;56.6;51.09;49.43;50.66;52.09;57.2;61.1;55.11;63.69;46.88;45.51;45.76;46.19;46.26;47.19;47.83;47.83;49.34;50.24;52.02;52.75;55.31;52.62;46.87;48.5;47.91;50.2;48.3;48.29;46.7;50.07;49.07;50.17;48.15;49.71;51.34;53.0;50.49;55.52;46.48;48.98;47.59;47.83;49.38;52.92;49.85;50.33;49.5;49.99;50.0;45.79;51.14;52.57;54.05;53.06;52.08;51.6;43.98;44.76;43.16;40.08;43.52;46.59;48.6;47.03;50.87;51.54;50.67;41.83;41.87;42.32;41.66;43.22;41.93;42.88;42.41;42.06;37.67;43.1;47.83;49.81;51.74;52.65;49.93;51.53;61.38;50.18;48.71;47.6;47.9;50.0;47.78;45.62;48.77;45.42;48.45;45.5;47.29;51.86;50.34;51.12;51.47;48.93;53.6;51.36;53.05;52.95;52.99;52.09;51.97;56.9;56.78;55.34;60.34;67.23;71.29;70.21;69.96;56.58;59.17;58.1;58.3;61.79;64.15;69.87;66.99;70.95;71.17;70.58;71.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;. 8;7;6;8;7;8;12;7;11;12;8;8;5;9;12;10;10;9;13;10;9;12;10;8;8;8;8;12;10;7;9;9;9;9;11;12;12;9;13;11;10;13 7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;9;12 7;6;5;7;6;7;11;6;10;11;7;7;4;8;11;9;9;8;12;9;8;11;9;7;7;7;7;11;9;6;8;8;8;8;10;11;11;8;12;10;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_A:VAL.31-.;4AGS_A:SER.32-.;4AGS_A:ALA.33-.;4AGS_A:THR.34-.;4AGS_A:CYS.35-A;4AGS_A:PRO.36-.;4AGS_A:PHE.37-.;4AGS_A:CYS.38-.;4AGS_A:HIS.39-.;4AGS_A:ARG.40-.;4AGS_A:VAL.41-.;4AGS_A:VAL.57-.;4AGS_A:GLY.58-.;4AGS_A:LEU.59-.;4AGS_A:ARG.60-.;4AGS_A:GLU.61-A;4AGS_A:GLU.62-.;4AGS_A:MSE.63-.;4AGS_A:TYR.67-.;4AGS_A:LYS.68-.;4AGS_A:ASN.71-.;4AGS_A:ARG.73-.;4AGS_A:GLU.74-.;4AGS_A:THR.75-.;4AGS_A:VAL.76-.;4AGS_A:PRO.77-.;4AGS_A:THR.78-.;4AGS_A:PHE.90-.;4AGS_A:GLU.91-.;4AGS_A:SER.92-.;4AGS_A:MSE.93-.;4AGS_A:LEU.94-.;4AGS_A:ILE.95-.;4AGS_A:ILE.131-.;4AGS_A:HIS.135-.;4AGS_A:PHE.186-.;4AGS_A:ARG.189-A;4AGS_A:ASN.235-.;4AGS_A:TYR.236-.;4AGS_A:HIS.238-.;4AGS_C:GLU.349-.;4AGS_C:TYR.353-. 26.0 0.0 3.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 42.54;45.0;43.64;42.26;41.98;42.82;42.34;42.26;37.01;44.15;44.51;44.7;44.57;45.04;47.42;48.37;47.72;48.49;50.77;51.14 42.540000915527344;45.0;43.63999938964844;42.26000213623047;41.980003356933594;42.81999969482422;42.34000015258789;42.26000213623047;37.0099983215332;44.14999771118164;44.5099983215332;44.70000076293945;44.56999969482422;45.040000915527344;47.42000198364258;48.369998931884766;47.720001220703125;48.4900016784668;50.77000045776367;51.13999938964844 54.224998474121094;52.75;51.46000289916992;51.45000076293945;50.84499931335449;51.53499984741211;51.53499984741211;51.64499855041504;51.540000915527344;52.2549991607666;54.13999938964844;57.0;58.369998931884766;55.220001220703125;52.08000183105469;58.18499946594238;61.900001525878906;63.040000915527344;62.80999755859375;66.44000244140625 False 20.0 20.0 0.0 0.5709350109100342 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_E 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.A__1.E 4ags 1 artifact 22 13 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.C A;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.E A 2 4ags__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 53.8125;17.4673;123.11404999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ARG:A:C;PHE:A:N;GSH:L:SG2;PHE:C:N;PRO:B:N;ASP:B:N;GLY:B:N;CYS:A:SG;GLU:C:C;PHE:B:C;HIS:A:N;ASN:B:N;GLN:B:C;MSE:C:N;GSH:D:SG2;ALA:A:N;TYR:C:N;GLU:A:C;PHE:A:C;ASN:C:N;GSH:S:SG2;MSE:B:N;LEU:A:C;THR:B:C;ALA:B:C;MSE:B:C;SER:C:C;MSE:A:N;PHE:B:N;LYS:B:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GSH:E:SG2;GLY:A:C;SER:C:N;LYS:A:N;SER:B:N;SER:A:C;ASN:A:N;GLN:A:C;THR:C:C;GLY:C:C;GLY:B:C;ASP:C:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;LEU:B:N;PRO:C:C;SER:A:N;ASP:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;LEU:A:N;CYS:B:SG;LYS:C:N;PRO:B:C;CYS:C:SG;ALA:C:N;PRO:A:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;ALA:B:N;HIS:B:N;GLY:A:N False True True 8 22 13 1.A_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_92_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:hydrophobic_contacts;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_75_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A A 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.A;1.C A;C 1;1 471;471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.Y A 4 1.A_37_12;1.A_92_67;1.A_91_66;1.A_40_15;1.A_76_51;1.A_60_35;1.A_74_49;1.A_75_50 1.A_32_7;1.A_34_9;1.A_35_10;1.A_36_11;1.A_37_12;1.A_38_13;1.A_40_15;1.A_58_33;1.A_59_34;1.A_60_35;1.A_61_36;1.A_63_38;1.A_74_49;1.A_75_50;1.A_76_51;1.A_77_52;1.A_90_65;1.A_91_66;1.A_92_67;1.A_93_68;1.A_95_70;1.C_353_326 14.0 3.45 12.0 1.26 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.21', '8.46'] ['1.40', '1.40'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['471', '34', '85'] ['115.83', '111.28', '109.76'] ['1.73', '1.43', '2.06'] ['0.08', '0.00', '0.54'] ['2.79', '2.11', '-2.12'] ['120.67', '114.30', '105.40'] Fail GSH -106721 151 4AGS__L__GSH 0.925 0.131 59.61 1.0 20.0 1.0 B 1445.0 L 2.0 . True 0.077;0.093;0.152;0.121;0.225;0.163;0.204;0.177;0.302;0.13;0.23;0.135;0.312;0.281;0.219;0.104;0.071;0.084;0.085;0.113;0.154;0.16;0.109;0.107;0.154;0.177;0.144;0.179;0.155;0.235;0.17;0.149;0.232 -0.955;-0.767;0.296;0.053;1.608;0.504;1.207;0.466;2.003;-0.184;1.693;-0.201;2.869;2.562;0.893;-0.566;-1.106;-1.129;-0.861;-0.504;0.399;0.525;-0.465;-0.835;0.317;0.286;-0.024;0.737;nan;1.862;0.106;0.192;0.997 0.971;0.957;0.905;0.957;0.972;0.969;0.985;0.959;0.953;0.967;0.96;0.931;0.861;0.878;0.905;0.949;0.977;0.969;0.987;0.964;0.943;0.957;0.974;0.95;0.962;0.963;0.973;0.939;0.922;0.968;0.955;0.936;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 58.01;56.32;58.49;58.69;57.22;58.72;60.24;61.59;62.39;60.54;61.81;64.46;65.32;67.62;65.19;65.28;64.54;63.33;69.33;70.1;70.34;71.89;73.86;74.86;75.46;62.69;62.08;59.61;60.67;61.36;62.07;56.96;55.18;53.94;52.6;55.4;56.15;56.76;52.69;51.81;51.08;50.26;52.72;53.39;51.61;54.53;52.36;55.51;52.23;52.6;53.37;55.04;54.89;53.18;54.3;51.56;55.81;57.93;54.59;55.04;58.69;60.24;62.38;60.28;52.43;54.95;55.39;57.44;52.58;52.26;50.37;51.54;50.67;49.1;49.64;62.86;62.52;63.84;64.57;61.88;59.95;59.22;66.27;66.29;66.02;59.83;67.66;68.66;67.37;70.36;69.17;73.74;74.04;66.89;66.59;67.01;62.64;77.25;83.73;84.62;82.92;87.06;88.68;91.28;90.17;90.56;88.14;84.85;82.83;78.39;78.05;83.57;85.75;86.65;78.11;76.27;72.67;74.33;75.65;79.67;85.06;95.14;82.32;58.88;57.63;56.15;55.02;56.71;56.4;56.82;54.91;54.49;56.33;55.84;56.01;55.01;51.07;51.24;51.98;50.11;47.9;47.46;45.6;56.13;55.53;55.45;57.4;55.53;55.28;54.65;55.32;52.45;52.55;51.32;53.83;53.48;52.17;48.45;54.64;52.28;53.65;52.38;51.35;50.34;50.64;52.08;53.49;52.9;50.99;51.91;51.91;51.28;51.62;49.57;49.5;53.69;53.35;52.64;56.89;50.22;45.89;47.04;44.61;48.6;48.25;48.18;47.51;47.62;51.47;49.06;46.42;47.61;46.02;44.09;48.75;50.5;52.36;53.64;54.98;46.34;46.53;46.49;49.13;47.6;46.54;44.9;47.52;47.88;49.37;47.03;48.31;48.53;50.37;47.87;45.93;46.7;47.7;50.23;47.09;46.97;47.04;48.94;55.22;55.93;58.82;61.07;54.78;51.99;53.66;60.14;65.37;70.75;75.49;64.66;65.61;71.0;71.53;57.34;57.32;56.15;57.51;54.52;51.54;54.22;49.42;53.08;50.77;52.15;59.31;61.36;63.63;67.09;61.48;60.7;62.05;60.99;59.5;59.3;58.41;89.89;92.69;93.25;92.42;89.21;88.08;92.23;86.55;89.36;86.33;122.68;123.32;127.46;126.2;120.41;120.67;122.8;123.7;123.07;122.0;120.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;. 7;9;12;7;8;12;8;9;12;8;8;9;11;8;10;13;9;12;8;8;8;6;11;10;7;10;9;8;9;12;12;11;12 6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;7;7;7;5;10;9;6;9;8;7;8;11;11;10;11 6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;7;7;7;5;10;9;6;9;8;7;8;11;11;10;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_B:SER.257-.;4AGS_B:ASN.258-.;4AGS_B:PHE.260-.;4AGS_B:CYS.261-.;4AGS_B:PRO.262-.;4AGS_B:PHE.263-.;4AGS_B:VAL.264-.;4AGS_B:ASP.265-.;4AGS_B:ARG.266-.;4AGS_B:VAL.283-.;4AGS_B:PRO.284-.;4AGS_B:LEU.285-.;4AGS_B:HIS.286-.;4AGS_B:PRO.287-.;4AGS_B:GLN.288-.;4AGS_B:TYR.292-.;4AGS_B:ASN.296-.;4AGS_B:ARG.298-.;4AGS_B:THR.300-.;4AGS_B:VAL.301-.;4AGS_B:PRO.302-.;4AGS_B:ALA.303-.;4AGS_B:HIS.313-.;4AGS_B:GLU.314-.;4AGS_B:SER.315-.;4AGS_B:GLN.316-.;4AGS_B:ILE.318-.;4AGS_B:VAL.355-.;4AGS_B:MSE.359-.;4AGS_B:PHE.410-.;4AGS_B:ARG.413-.;4AGS_B:HIS.460-.;4AGS_B:ARG.464-. 0.0 0.0 2.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 47.58;51.35;50.1;50.71;54.92;51.06;48.99;50.71;53.45;56.14;59.3;52.08;58.17;63.9;71.25;64.66;66.87;74.23;82.98;83.8 47.58000183105469;51.349998474121094;50.099998474121094;50.709999084472656;54.92000198364258;51.060001373291016;48.9900016784668;50.709999084472656;53.45000076293945;56.13999938964844;59.29999923706055;52.08000183105469;58.16999816894531;63.900001525878906;71.25;64.65999603271484;66.87000274658203;74.22999572753906;82.9800033569336;83.80000305175781 51.70999717712402;51.90999984741211;51.349998474121094;51.31500053405762;50.77000045776367;52.32000160217285;52.599998474121094;53.369998931884766;53.63999938964844;53.480003356933594;55.18000030517578;56.545000076293945;57.31999969482422;56.96000289916992;56.14999771118164;57.875;59.82999801635742;60.12999725341797;60.12999725341797;66.87000274658203 False 20.0 20.0 0.0 0.4055261611938476 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_L 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.B__1.L 4ags 1 artifact 19 14 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.L B 2 4ags__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 -3.7222;22.736849999999997;90.91759999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:M:SG2;MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;GSH:L:SG2;PHE:A:N;PHE:B:N;PHE:C:N;LEU:C:N;LYS:B:N;SER:B:C;GLY:C:N;GLY:A:C;LEU:B:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;CYS:B:SG;TYR:C:N;LEU:A:N;GLU:B:C;GLU:A:C;LYS:C:N;PHE:A:C;PRO:B:C;ASN:C:N;ALA:C:N;PRO:A:C;GSH:S:SG2;CYS:C:SG;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 9 19 14 1.B_286_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;1.B_286_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_288_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_314_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_315_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_315_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_263_type:hydrophobic_contacts;1.B_263_type:hydrophobic_contacts;1.B_266_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_300_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_316_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.B B 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093297,SCOP2__8093294,SCOP2__8093296,SCOP2__8046268,SCOP2__8093295,SCOP2__8093291,SCOP2__8093293,SCOP2__8093292,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.Z B 4 1.B_286_260;1.B_315_289;1.B_266_240;1.B_301_275;1.B_263_237;1.B_300_274;1.B_288_262;1.B_316_290;1.B_314_288 1.B_260_234;1.B_261_235;1.B_262_236;1.B_263_237;1.B_264_238;1.B_266_240;1.B_285_259;1.B_286_260;1.B_288_262;1.B_298_272;1.B_299_273;1.B_300_274;1.B_301_275;1.B_302_276;1.B_313_287;1.B_314_288;1.B_315_289;1.B_316_290;1.B_359_333 14.0 3.38 12.0 1.37 15.0 ['C3,CA3,N3,C2'] ['348'] ['44.62'] ['20.90'] ['1.22'] ['4.60'] ['148.43'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.83', '8.20'] ['1.39', '1.39'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'C3,CA3,N3'] ['471', '1899', '54'] ['115.83', '122.95', '110.43'] ['1.73', '1.69', '1.93'] ['0.16', '0.06', '0.30'] ['2.37', '-2.44', '2.62'] ['119.94', '118.84', '115.47'] Fail GSH -106726 156 4AGS__T__GSH__B 0.961 0.124 46.82 1.0 40.0 1.0 C 1452.0 T 2.0 . B False 0.093;0.093;0.083;0.127;0.123;0.175;0.123;0.144;0.114;0.157;0.086;0.08;0.14;0.171;0.108;0.146;0.102;0.092;0.093;0.12;0.109;0.114;0.116;0.105;0.105;0.084;0.094;0.136;0.125;0.121;0.138;0.151;0.164;0.174;0.146;0.116;0.163 -0.817;-0.691;-0.921;-0.175;0.096;0.756;-0.251;0.079;-0.475;-0.08;-1.011;-0.862;-0.109;0.553;-0.385;-0.162;-0.605;-0.782;-1.0;-0.385;-0.439;-0.485;-0.249;-0.454;-0.654;-0.875;-1.007;0.02;-0.465;-0.459;-0.136;0.211;nan;0.711;-0.239;-0.35;0.006 0.967;0.957;0.95;0.921;0.975;0.946;0.98;0.978;0.972;0.956;0.966;0.968;0.945;0.918;0.923;0.909;0.954;0.975;0.978;0.974;0.965;0.971;0.947;0.987;0.978;0.991;0.973;0.973;0.974;0.975;0.974;0.942;0.936;0.963;0.957;0.942;0.949 1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 45.23;47.87;47.21;50.83;48.88;50.95;49.47;48.04;52.48;51.8;53.79;45.79;45.86;48.42;47.08;46.7;49.71;48.25;50.24;53.01;53.15;49.83;52.48;54.49;49.34;54.51;55.35;56.64;58.17;56.2;57.38;57.97;58.66;61.83;59.58;62.77;53.31;52.78;52.27;52.2;50.88;49.12;53.24;51.63;50.72;51.36;51.71;51.62;52.46;48.68;48.07;47.72;48.21;46.14;44.1;45.45;44.7;45.25;44.47;43.79;48.85;45.87;48.99;50.34;47.76;44.44;43.56;50.68;49.57;51.17;50.58;49.42;50.94;49.03;49.42;48.93;50.97;50.47;48.16;50.28;51.44;48.82;49.04;50.89;48.34;51.3;50.39;50.66;50.87;49.4;50.38;47.6;45.4;54.27;54.82;55.22;53.93;54.58;55.98;54.48;55.54;58.45;58.84;57.78;56.81;57.08;52.74;52.19;62.77;66.0;65.48;64.33;73.94;79.84;82.86;83.1;86.16;85.39;64.58;64.3;63.12;61.34;64.27;65.8;67.67;62.95;62.7;58.2;61.18;62.03;64.03;63.31;66.84;63.58;45.1;44.89;42.78;43.62;44.25;43.44;40.13;43.03;41.22;41.82;42.63;40.49;44.29;42.56;41.51;40.63;40.99;40.62;41.02;40.4;46.38;44.95;44.35;48.5;47.74;50.12;49.86;51.71;49.07;49.35;47.63;44.25;45.16;48.2;45.36;48.84;53.43;50.89;59.0;44.91;43.88;43.64;42.18;47.82;46.42;43.38;45.09;43.84;44.31;47.92;44.01;43.55;43.99;43.87;43.9;44.03;46.73;43.53;44.2;45.23;43.94;40.48;41.79;44.78;37.47;45.76;45.17;42.01;43.01;44.13;46.91;41.22;43.01;41.74;43.0;43.62;41.35;39.18;38.82;39.57;40.36;37.9;44.65;44.09;44.88;43.11;45.19;46.19;46.59;50.73;51.11;43.59;43.29;44.25;41.2;44.33;44.84;44.81;45.69;46.05;48.39;45.46;46.08;46.06;46.18;45.54;46.72;45.11;44.3;44.32;44.81;46.83;45.59;42.4;43.83;45.9;46.46;50.75;45.9;44.28;44.99;43.64;56.4;56.21;56.82;56.92;55.27;55.55;53.65;57.93;61.84;63.44;63.61;61.8;64.26;69.38;74.11;52.35;53.02;55.23;56.98;51.91;50.64;49.92;49.82;51.1;49.49;51.09;54.68;55.22;56.78;60.48;56.1;53.67;54.62;53.01;50.88;50.18;50.67;64.55;66.12;66.84;64.63;65.73;64.51;68.03;64.38;64.59;68.65;70.78;72.59;69.94;68.49;75.21;77.13;81.11;79.33;81.62;83.93;80.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;9;12;7;8;12;8;9;12;8;8;9;11;8;10;13;9;12;9;8;8;8;6;8;11;10;7;10;9;9;8;9;12;12;11;12 11;6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;8;7;7;7;5;7;10;9;6;9;8;8;7;8;11;11;10;11 11;6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;8;7;7;7;5;7;10;9;6;9;8;8;7;8;11;11;10;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_A:PHE.122-.;4AGS_C:SER.257-.;4AGS_C:ASN.258-.;4AGS_C:PHE.260-.;4AGS_C:CYS.261-B;4AGS_C:PRO.262-.;4AGS_C:PHE.263-.;4AGS_C:VAL.264-.;4AGS_C:ASP.265-.;4AGS_C:ARG.266-.;4AGS_C:VAL.283-.;4AGS_C:PRO.284-.;4AGS_C:LEU.285-.;4AGS_C:HIS.286-.;4AGS_C:PRO.287-.;4AGS_C:GLN.288-.;4AGS_C:TYR.292-.;4AGS_C:ASN.296-.;4AGS_C:ARG.298-.;4AGS_C:ASP.299-.;4AGS_C:THR.300-.;4AGS_C:VAL.301-.;4AGS_C:PRO.302-.;4AGS_C:ALA.303-.;4AGS_C:VAL.312-.;4AGS_C:HIS.313-.;4AGS_C:GLU.314-.;4AGS_C:SER.315-.;4AGS_C:GLN.316-.;4AGS_C:LEU.317-.;4AGS_C:ILE.318-.;4AGS_C:VAL.355-.;4AGS_C:MSE.359-.;4AGS_C:PHE.410-.;4AGS_C:ARG.413-.;4AGS_C:HIS.460-.;4AGS_C:ARG.464-. 6.0 0.0 1.0 0.0 0.0 False False T . 2.0 20.0 20.0 20.0 False 42.38;47.35;47.93;45.35;46.13;47.64;50.45;50.72;56.02;55.62;57.6;56.88;56.0;60.3;74.73;57.06;57.75;56.97;56.37;59.7 32.7400016784668;34.880001068115234;34.38999938964844;32.470001220703125;33.290000915527344;34.56999969482422;36.58000183105469;36.0;41.14999771118164;39.14999771118164;38.20000076293945;40.25;39.08000183105469;37.04999923706055;40.02000045776367;42.560001373291016;46.400001525878906;47.88999938964844;47.46000289916992;55.720001220703125 44.84000015258789;44.7549991607666;44.80999755859375;44.64999771118164;45.35000038146973;45.0;45.09000015258789;45.40500068664551;46.59000015258789;46.42000198364258;47.81999969482422;46.94000244140625;46.57500076293945;48.68000030517578;50.454999923706055;48.20000076293945;51.53999900817871;50.415000915527344;53.43000030517578;48.5 True 20.0 20.0 0.0 0.4114875793457031 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_T 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.C__1.T 4ags 1 artifact 20 8 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.T C 2 4ags__1__1.T 1 T GSH SMALLMOLECULE cofactor 11 48.6189;20.158649999999998;95.11840000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;PHE:A:N;PHE:B:N;LYS:B:N;PHE:C:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GLY:A:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;TYR:C:N;LEU:A:N;GLU:A:C;LYS:C:N;PHE:A:C;CYS:C:SG;ASN:C:N;ALA:C:N;GSH:S:SG2;PRO:A:C;PRO:B:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 7 20 8 1.C_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_314_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_315_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_263_type:hydrophobic_contacts;1.C_316_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_286_type:water_bridges__donortype:Nam__acceptortype:N2__protisdon:False 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.AA C 4 1.C_263_236;1.C_288_261;1.C_286_259;1.C_314_287;1.C_316_289;1.C_301_274;1.C_315_288 1.C_260_233;1.C_261_234;1.C_262_235;1.C_263_236;1.C_264_237;1.C_266_239;1.C_285_258;1.C_286_259;1.C_288_261;1.C_292_265;1.C_298_271;1.C_299_272;1.C_300_273;1.C_301_274;1.C_302_275;1.C_313_286;1.C_314_287;1.C_315_288;1.C_316_289;1.C_318_291 15.0 3.66 12.0 1.06 15.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['40', '117', '116', '1178', '1624'] ['72.00', '37.13', '66.00', '50.19', '52.16'] ['53.57', '8.74', '17.74', '5.58', '4.89'] ['6.09', '20.20', '30.29', '10.93', '1.49'] ['2.50', '0.00', '0.00', '0.00', '0.12'] ['42.50', '-100.71', '134.92', '123.56', '-58.00'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.95', '8.87'] ['1.41', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.70'] ['-2.14'] ['111.79'] ['O11', 'CG1'] ['2.63', '2.63'] ['0.47', '0.47'] ['76', '76'] Fail GSH -106727 157 4AGS__T__GSH__A 0.961 0.124 46.82 1.0 40.0 1.0 C 1452.0 T 2.0 . A True 0.093;0.093;0.083;0.127;0.123;0.175;0.123;0.144;0.114;0.157;0.086;0.08;0.14;0.171;0.108;0.146;0.102;0.092;0.093;0.12;0.109;0.114;0.116;0.105;0.105;0.084;0.094;0.136;0.125;0.121;0.138;0.151;0.164;0.174;0.146;0.116;0.163 -0.817;-0.691;-0.921;-0.175;0.096;0.756;-0.251;0.079;-0.475;-0.08;-1.011;-0.862;-0.109;0.553;-0.385;-0.162;-0.605;-0.782;-1.0;-0.385;-0.439;-0.485;-0.249;-0.454;-0.654;-0.875;-1.007;0.02;-0.465;-0.459;-0.136;0.211;nan;0.711;-0.239;-0.35;0.006 0.967;0.957;0.95;0.921;0.975;0.946;0.98;0.978;0.972;0.956;0.966;0.968;0.945;0.918;0.923;0.909;0.954;0.975;0.978;0.974;0.965;0.971;0.947;0.987;0.978;0.991;0.973;0.973;0.974;0.975;0.974;0.942;0.936;0.963;0.957;0.942;0.949 1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 45.23;47.87;47.21;50.83;48.88;50.95;49.47;48.04;52.48;51.8;53.79;45.79;45.86;48.42;47.08;46.7;49.71;48.25;50.24;53.01;53.15;49.83;52.48;54.49;49.34;54.51;55.35;56.64;58.17;56.2;57.38;57.97;58.66;61.83;59.58;62.77;54.2;54.23;52.9;52.41;53.46;54.24;53.24;51.63;50.72;51.36;51.71;51.62;52.46;48.68;48.07;47.72;48.21;46.14;44.1;45.45;44.7;45.25;44.47;43.79;48.85;45.87;48.99;50.34;47.76;44.44;43.56;50.68;49.57;51.17;50.58;49.42;50.94;49.03;49.42;48.93;50.97;50.47;48.16;50.28;51.44;48.82;49.04;50.89;48.34;51.3;50.39;50.66;50.87;49.4;50.38;47.6;45.4;54.27;54.82;55.22;53.93;54.58;55.98;54.48;55.54;58.45;58.84;57.78;56.81;57.08;52.74;52.19;62.77;66.0;65.48;64.33;73.94;79.84;82.86;83.1;86.16;85.39;64.58;64.3;63.12;61.34;64.27;65.8;67.67;62.95;62.7;58.2;61.18;62.03;64.03;63.31;66.84;63.58;45.1;44.89;42.78;43.62;44.25;43.44;40.13;43.03;41.22;41.82;42.63;40.49;44.29;42.56;41.51;40.63;40.99;40.62;41.02;40.4;46.38;44.95;44.35;48.5;47.74;50.12;49.86;51.71;49.07;49.35;47.63;44.25;45.16;48.2;45.36;48.84;53.43;50.89;59.0;44.91;43.88;43.64;42.18;47.82;46.42;43.38;45.09;43.84;44.31;47.92;44.01;43.55;43.99;43.87;43.9;44.03;46.73;43.53;44.2;45.23;43.94;40.48;41.79;44.78;37.47;45.76;45.17;42.01;43.01;44.13;46.91;41.22;43.01;41.74;43.0;43.62;41.35;39.18;38.82;39.57;40.36;37.9;44.65;44.09;44.88;43.11;45.19;46.19;46.59;50.73;51.11;43.59;43.29;44.25;41.2;44.33;44.84;44.81;45.69;46.05;48.39;45.46;46.08;46.06;46.18;45.54;46.72;45.11;44.3;44.32;44.81;46.83;45.59;42.4;43.83;45.9;46.46;50.75;45.9;44.28;44.99;43.64;56.4;56.21;56.82;56.92;55.27;55.55;53.65;57.93;61.84;63.44;63.61;61.8;64.26;69.38;74.11;52.35;53.02;55.23;56.98;51.91;50.64;49.92;49.82;51.1;49.49;51.09;54.68;55.22;56.78;60.48;56.1;53.67;54.62;53.01;50.88;50.18;50.67;64.55;66.12;66.84;64.63;65.73;64.51;68.03;64.38;64.59;68.65;70.78;72.59;69.94;68.49;75.21;77.13;81.11;79.33;81.62;83.93;80.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;9;12;7;8;12;8;9;12;8;8;9;11;8;10;13;9;12;9;8;8;8;6;8;11;10;7;10;9;9;8;9;12;12;11;12 11;6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;8;7;7;7;5;7;10;9;6;9;8;8;7;8;11;11;10;11 11;6;8;11;6;7;11;7;8;11;7;7;8;10;7;9;12;8;11;8;7;7;7;5;7;10;9;6;9;8;8;7;8;11;11;10;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AGS_A:PHE.122-.;4AGS_C:SER.257-.;4AGS_C:ASN.258-.;4AGS_C:PHE.260-.;4AGS_C:CYS.261-A;4AGS_C:PRO.262-.;4AGS_C:PHE.263-.;4AGS_C:VAL.264-.;4AGS_C:ASP.265-.;4AGS_C:ARG.266-.;4AGS_C:VAL.283-.;4AGS_C:PRO.284-.;4AGS_C:LEU.285-.;4AGS_C:HIS.286-.;4AGS_C:PRO.287-.;4AGS_C:GLN.288-.;4AGS_C:TYR.292-.;4AGS_C:ASN.296-.;4AGS_C:ARG.298-.;4AGS_C:ASP.299-.;4AGS_C:THR.300-.;4AGS_C:VAL.301-.;4AGS_C:PRO.302-.;4AGS_C:ALA.303-.;4AGS_C:VAL.312-.;4AGS_C:HIS.313-.;4AGS_C:GLU.314-.;4AGS_C:SER.315-.;4AGS_C:GLN.316-.;4AGS_C:LEU.317-.;4AGS_C:ILE.318-.;4AGS_C:VAL.355-.;4AGS_C:MSE.359-.;4AGS_C:PHE.410-.;4AGS_C:ARG.413-.;4AGS_C:HIS.460-.;4AGS_C:ARG.464-. 6.0 0.0 1.0 0.0 0.0 False False T . 2.0 20.0 20.0 20.0 False 32.74;34.88;34.39;32.47;33.29;34.57;36.58;36.0;41.15;39.15;38.2;40.25;39.08;37.05;40.02;42.56;46.4;47.89;47.46;55.72 32.7400016784668;34.880001068115234;34.38999938964844;32.470001220703125;33.290000915527344;34.56999969482422;36.58000183105469;36.0;41.14999771118164;39.14999771118164;38.20000076293945;40.25;39.08000183105469;37.04999923706055;40.02000045776367;42.560001373291016;46.400001525878906;47.88999938964844;47.46000289916992;55.720001220703125 44.84000015258789;44.7549991607666;44.80999755859375;44.64999771118164;45.35000038146973;45.0;45.09000015258789;45.40500068664551;46.59000015258789;46.42000198364258;47.81999969482422;46.94000244140625;46.57500076293945;48.68000030517578;50.454999923706055;48.20000076293945;51.53999900817871;50.415000915527344;53.43000030517578;48.5 True 20.0 20.0 0.0 0.4110219478607178 8.337117433547974 2.3 0.21 0.15 5.68 0.38 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 4.28 12456.0 1.3522635892897974 57.57678317488183 54.28500175476074 2.3 2.3 3.90 4AGS True 0.06 False False 4AGS_GSH_T 4ags 2012-01-31 trimeric X-RAY DIFFRACTION TRANSFERASE 2.3 4ags__1__1.C__1.T 4ags 1 artifact 20 8 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.T C 2 4ags__1__1.T 1 T GSH SMALLMOLECULE cofactor 11 48.6189;20.158649999999998;95.11840000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True MSE:A:C;ALA:B:C;MSE:B:C;ARG:A:C;SER:C:C;MSE:A:N;PHE:A:N;PHE:B:N;LYS:B:N;PHE:C:N;LEU:C:N;SER:B:C;LEU:B:C;GLY:C:N;GLY:A:C;PRO:B:N;ASP:B:N;SER:C:N;LYS:A:N;SER:B:N;GLY:B:N;SER:A:C;ASN:A:N;GLN:A:C;GLU:C:C;THR:C:C;PHE:B:C;GLY:C:C;GLY:B:C;ASP:C:N;HIS:A:N;ASN:B:N;MSE:C:C;LEU:C:C;GSH:T:SG2;ALA:A:C;HIS:C:N;TYR:A:N;THR:A:C;GLN:B:C;LEU:B:N;PRO:C:C;SER:A:N;MSE:C:N;ASP:A:N;ALA:A:N;PHE:C:C;TYR:B:N;ARG:B:C;ALA:C:C;GLU:B:C;TYR:C:N;LEU:A:N;GLU:A:C;LYS:C:N;PHE:A:C;CYS:C:SG;ASN:C:N;ALA:C:N;GSH:S:SG2;PRO:A:C;PRO:B:C;GLN:C:C;ARG:C:C;PRO:A:N;PRO:C:N;LEU:A:C;MSE:B:N;THR:B:C;ALA:B:N;GLY:A:N;HIS:B:N False True True 7 20 8 1.C_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_301_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_314_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_315_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_263_type:hydrophobic_contacts;1.C_316_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_286_type:water_bridges__donortype:Nam__acceptortype:N2__protisdon:False 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.C C 1 471 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8093297,SCOP2B__8093292,SCOP2B__8093293,SCOP2B__8093296,Pfam__PF13409,Pfam__PF16865,UniProt__A4I8P2 1.AA C 4 1.C_263_236;1.C_288_261;1.C_286_259;1.C_314_287;1.C_316_289;1.C_301_274;1.C_315_288 1.C_260_233;1.C_261_234;1.C_262_235;1.C_263_236;1.C_264_237;1.C_266_239;1.C_285_258;1.C_286_259;1.C_288_261;1.C_292_265;1.C_298_271;1.C_299_272;1.C_300_273;1.C_301_274;1.C_302_275;1.C_313_286;1.C_314_287;1.C_315_288;1.C_316_289;1.C_318_291 14.0 3.54 12.0 1.14 15.0 ['C3,CA3,N3,C2'] ['348'] ['37.65'] ['14.39'] ['1.02'] ['3.45'] ['133.93'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.40', '8.78'] ['1.40', '1.40'] ['CG1,CD1,N2'] ['471'] ['115.83'] ['1.73'] ['0.33'] ['2.02'] ['119.33'] ['N1'] ['2.44'] ['0.51'] ['61'] Fail GSH -110959 195 4WR4__B__GSH 0.905 0.098 28.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.053;0.085;0.074;0.076;0.067;0.08;0.076;0.055;0.063;0.171;0.087;0.068;0.059;0.061;0.067;0.062;0.087;0.061;0.07;0.087;0.073;0.078;0.072;0.064;0.114;0.107;0.071;0.126;0.069;0.074;0.091 -0.967;-0.033;-0.62;-0.848;-0.439;-0.453;-0.47;-0.674;-0.692;0.918;-0.676;-0.625;-0.877;-0.661;-0.605;-0.924;-0.132;-0.751;-0.474;-0.447;-0.446;-0.384;-0.392;-0.888;0.437;0.496;-0.485;1.011;-0.741;-0.665;0.029 0.969;0.919;0.951;0.958;0.962;0.949;0.959;0.94;0.955;0.887;0.93;0.925;0.959;0.963;0.934;0.962;0.954;0.956;0.966;0.918;0.96;0.979;0.941;0.95;0.97;0.908;0.94;0.783;0.946;0.913;0.889 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.28;17.11;19.46;22.55;20.3;19.1;18.45;20.04;17.24;17.95;18.38;19.57;18.18;20.74;24.12;20.11;19.67;23.14;25.12;25.81;26.91;25.04;27.93;30.93;29.49;27.01;18.91;19.05;16.37;18.49;19.51;16.19;20.29;20.93;20.5;21.15;16.06;16.99;18.54;21.93;18.73;23.79;23.56;17.62;18.17;21.32;19.17;16.8;18.82;18.42;18.49;21.09;28.01;34.39;25.26;17.61;16.56;16.84;18.99;23.58;22.77;39.27;30.37;36.95;35.86;33.31;34.37;29.33;28.17;34.16;27.44;26.08;26.8;24.38;24.35;20.53;23.11;23.42;27.52;20.0;35.39;41.63;37.69;34.39;40.28;45.34;53.08;65.27;62.77;71.02;67.02;32.87;28.5;31.65;25.59;30.68;32.66;42.37;41.54;42.08;31.52;30.53;32.72;33.23;31.58;31.31;27.86;39.27;35.35;43.66;42.01;17.46;18.26;18.61;19.7;18.69;18.19;19.62;18.09;20.14;19.19;17.17;19.73;18.13;20.25;21.57;24.39;22.32;22.86;20.02;18.48;18.41;19.77;20.29;23.9;22.23;24.31;22.23;20.22;17.46;20.03;19.7;19.68;22.11;20.45;19.26;21.4;19.07;19.33;19.99;18.91;17.13;19.67;16.89;19.04;21.14;19.64;20.99;23.61;21.22;23.8;22.52;26.01;26.58;18.88;17.06;16.73;15.4;18.13;18.14;19.11;16.32;16.2;16.2;15.66;18.88;18.44;18.58;18.85;17.62;17.06;18.41;19.92;16.5;18.53;20.13;15.3;18.3;17.1;17.97;18.57;20.14;21.27;19.26;15.57;15.49;15.96;17.56;14.17;17.3;16.82;16.93;16.83;16.93;17.9;17.55;19.08;14.92;17.26;16.09;20.0;17.29;18.18;18.96;18.69;17.45;19.07;20.38;21.57;19.52;24.59;26.6;29.44;26.0;32.67;32.04;32.87;22.05;22.95;26.06;26.65;22.67;32.68;29.91;33.01;36.12;38.95;33.24;33.9;47.69;43.12;39.95;44.26;44.75;43.36;21.36;22.51;23.89;23.08;23.16;21.82;21.09;22.04;22.31;20.7;26.14;26.1;22.76;26.96;31.48;27.49;27.44;29.33;29.03;31.34;29.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;9;10;5 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WR4_A:TYR.31-.;4WR4_A:TRP.32-.;4WR4_A:ILE.34-.;4WR4_A:LYS.35-.;4WR4_A:GLY.36-.;4WR4_A:LEU.37-.;4WR4_A:VAL.38-.;4WR4_A:GLY.62-.;4WR4_A:TRP.65-.;4WR4_A:ARG.66-.;4WR4_A:LYS.69-.;4WR4_A:PHE.70-.;4WR4_A:PHE.76-.;4WR4_A:PRO.77-.;4WR4_A:ASN.78-.;4WR4_A:LEU.79-.;4WR4_A:PRO.80-.;4WR4_A:TYR.81-.;4WR4_A:THR.90-.;4WR4_A:GLN.91-.;4WR4_A:SER.92-.;4WR4_A:MET.93-.;4WR4_A:ALA.94-.;4WR4_A:ILE.95-.;4WR4_A:LEU.124-.;4WR4_A:TYR.128-.;4WR4_A:SER.131-.;4WR4_A:TYR.135-.;4WR4_A:LEU.227-.;4WR4_A:GLN.228-.;4WR4_A:GLY.229-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.42;23.72;26.28;21.96;25.53;24.58;25.61;29.79;29.63;30.5;31.83;26.08;30.54;30.52;38.08;24.69;27.45;35.72;36.78;34.73 25.420000076293945;23.720001220703125;26.280000686645508;21.959999084472656;25.530000686645508;24.579999923706055;25.610000610351562;29.790000915527344;29.630001068115234;30.5;31.829999923706055;26.079999923706055;30.540000915527344;30.520000457763672;38.08000183105469;24.690000534057617;27.44999885559082;35.720001220703125;36.78000259399414;34.72999954223633 21.959999084472656;20.180001258850098;19.989999771118164;19.329999923706055;19.989999771118164;22.09500026702881;20.690000534057617;21.764999389648438;24.579999923706055;22.110000610351562;24.104999542236328;24.104999542236328;24.364998817443848;23.430001258850098;22.450000762939453;24.309999465942383;24.690000534057617;25.809999465942383;27.010000228881836;24.635000228881836 False 20.0 20.0 0.0 0.133298635482788 0.2031764984130859 1.6 0.222 0.191 1.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.93 1.9 1968.0 0.9167669283100768 26.8645427343322 23.145000457763672 1.6 1.6 1.310 4WR4 True 0.031 False True 4WR4_GSH_B 4wr4 2014-10-23 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4wr4__1__1.A_2.A__1.B 4wr4 1 artifact 23 15 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B A 2 4wr4__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 -19.579150000000002;17.036199999999997;-27.58405 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 15 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_78_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_37_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_128_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_125_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.E;2.E A;A 4;4 1.A_78_54;1.A_91_67;1.A_93_69;1.A_128_104;1.A_79_55;1.A_37_13;1.A_92_68;1.A_69_45;2.A_125_101 1.A_31_7;1.A_32_8;1.A_34_10;1.A_36_12;1.A_37_13;1.A_65_41;1.A_66_42;1.A_69_45;1.A_77_53;1.A_78_54;1.A_79_55;1.A_80_56;1.A_90_66;1.A_91_67;1.A_92_68;1.A_93_69;1.A_128_104;1.A_135_111;2.A_121_97;2.A_122_98;2.A_125_101;2.A_149_125;2.A_152_128 15.0 1.72 18.0 1.54 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.24', '-2.58', '3.86'] ['1.43', '1.50', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '372', '34', '34'] ['113.38', '124.09', '113.04', '111.28', '114.19'] ['3.41', '2.27', '2.23', '1.43', '1.12'] ['0.00', '0.01', '0.27', '0.67', '1.20'] ['2.44', '-2.42', '2.69', '-2.15', '3.28'] ['121.69', '118.58', '119.05', '108.22', '117.89'] Pass GSH -110962 198 4WR4__B__GSH 0.905 0.098 28.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.053;0.085;0.074;0.076;0.067;0.08;0.076;0.055;0.063;0.171;0.087;0.068;0.059;0.061;0.067;0.062;0.087;0.061;0.07;0.087;0.073;0.078;0.072;0.064;0.114;0.107;0.071;0.126;0.069;0.074;0.091 -0.967;-0.033;-0.62;-0.848;-0.439;-0.453;-0.47;-0.674;-0.692;0.918;-0.676;-0.625;-0.877;-0.661;-0.605;-0.924;-0.132;-0.751;-0.474;-0.447;-0.446;-0.384;-0.392;-0.888;0.437;0.496;-0.485;1.011;-0.741;-0.665;0.029 0.969;0.919;0.951;0.958;0.962;0.949;0.959;0.94;0.955;0.887;0.93;0.925;0.959;0.963;0.934;0.962;0.954;0.956;0.966;0.918;0.96;0.979;0.941;0.95;0.97;0.908;0.94;0.783;0.946;0.913;0.889 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.28;17.11;19.46;22.55;20.3;19.1;18.45;20.04;17.24;17.95;18.38;19.57;18.18;20.74;24.12;20.11;19.67;23.14;25.12;25.81;26.91;25.04;27.93;30.93;29.49;27.01;18.91;19.05;16.37;18.49;19.51;16.19;20.29;20.93;20.5;21.15;16.06;16.99;18.54;21.93;18.73;23.79;23.56;17.62;18.17;21.32;19.17;16.8;18.82;18.42;18.49;21.09;28.01;34.39;25.26;17.61;16.56;16.84;18.99;23.58;22.77;39.27;30.37;36.95;35.86;33.31;34.37;29.33;28.17;34.16;27.44;26.08;26.8;24.38;24.35;20.53;23.11;23.42;27.52;20.0;35.39;41.63;37.69;34.39;40.28;45.34;53.08;65.27;62.77;71.02;67.02;32.87;28.5;31.65;25.59;30.68;32.66;42.37;41.54;42.08;31.52;30.53;32.72;33.23;31.58;31.31;27.86;39.27;35.35;43.66;42.01;17.46;18.26;18.61;19.7;18.69;18.19;19.62;18.09;20.14;19.19;17.17;19.73;18.13;20.25;21.57;24.39;22.32;22.86;20.02;18.48;18.41;19.77;20.29;23.9;22.23;24.31;22.23;20.22;17.46;20.03;19.7;19.68;22.11;20.45;19.26;21.4;19.07;19.33;19.99;18.91;17.13;19.67;16.89;19.04;21.14;19.64;20.99;23.61;21.22;23.8;22.52;26.01;26.58;18.88;17.06;16.73;15.4;18.13;18.14;19.11;16.32;16.2;16.2;15.66;18.88;18.44;18.58;18.85;17.62;17.06;18.41;19.92;16.5;18.53;20.13;15.3;18.3;17.1;17.97;18.57;20.14;21.27;19.26;15.57;15.49;15.96;17.56;14.17;17.3;16.82;16.93;16.83;16.93;17.9;17.55;19.08;14.92;17.26;16.09;20.0;17.29;18.18;18.96;18.69;17.45;19.07;20.38;21.57;19.52;24.59;26.6;29.44;26.0;32.67;32.04;32.87;22.05;22.95;26.06;26.65;22.67;32.68;29.91;33.01;36.12;38.95;33.24;33.9;47.69;43.12;39.95;44.26;44.75;43.36;21.36;22.51;23.89;23.08;23.16;21.82;21.09;22.04;22.31;20.7;26.14;26.1;22.76;26.96;31.48;27.49;27.44;29.33;29.03;31.34;29.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;9;10;5 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WR4_A:TYR.31-.;4WR4_A:TRP.32-.;4WR4_A:ILE.34-.;4WR4_A:LYS.35-.;4WR4_A:GLY.36-.;4WR4_A:LEU.37-.;4WR4_A:VAL.38-.;4WR4_A:GLY.62-.;4WR4_A:TRP.65-.;4WR4_A:ARG.66-.;4WR4_A:LYS.69-.;4WR4_A:PHE.70-.;4WR4_A:PHE.76-.;4WR4_A:PRO.77-.;4WR4_A:ASN.78-.;4WR4_A:LEU.79-.;4WR4_A:PRO.80-.;4WR4_A:TYR.81-.;4WR4_A:THR.90-.;4WR4_A:GLN.91-.;4WR4_A:SER.92-.;4WR4_A:MET.93-.;4WR4_A:ALA.94-.;4WR4_A:ILE.95-.;4WR4_A:LEU.124-.;4WR4_A:TYR.128-.;4WR4_A:SER.131-.;4WR4_A:TYR.135-.;4WR4_A:LEU.227-.;4WR4_A:GLN.228-.;4WR4_A:GLY.229-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.42;23.72;26.28;21.96;25.53;24.58;25.61;29.79;29.63;30.5;31.83;26.08;30.54;30.52;38.08;24.69;27.45;35.72;36.78;34.73 25.420000076293945;23.720001220703125;26.280000686645508;21.959999084472656;25.530000686645508;24.579999923706055;25.610000610351562;29.790000915527344;29.630001068115234;30.5;31.829999923706055;26.079999923706055;30.540000915527344;30.520000457763672;38.08000183105469;24.690000534057617;27.44999885559082;35.720001220703125;36.78000259399414;34.72999954223633 21.959999084472656;20.180001258850098;19.989999771118164;19.329999923706055;19.989999771118164;22.09500026702881;20.690000534057617;21.764999389648438;24.579999923706055;22.110000610351562;24.104999542236328;24.104999542236328;24.364998817443848;23.430001258850098;22.450000762939453;24.309999465942383;24.690000534057617;25.809999465942383;27.010000228881836;24.635000228881836 False 20.0 20.0 0.0 0.133298635482788 0.2031764984130859 1.6 0.222 0.191 1.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.93 1.9 1968.0 0.9167669283100768 26.8645427343322 23.145000457763672 1.6 1.6 1.310 4WR4 True 0.031 False True 4WR4_GSH_B 4wr4 2014-10-23 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4wr4__1__1.A_2.A__2.B 4wr4 1 artifact 23 15 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B A 2 4wr4__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 -26.960799999999995;29.821599999999997;-9.91895 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 15 1.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_125_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_78_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_37_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_128_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.E;2.E A;A 4;4 2.A_69_45;2.A_78_54;2.A_37_13;2.A_91_67;2.A_128_104;2.A_79_55;2.A_92_68;2.A_93_69;1.A_125_101 1.A_121_97;1.A_122_98;1.A_125_101;1.A_149_125;1.A_152_128;2.A_31_7;2.A_32_8;2.A_34_10;2.A_36_12;2.A_37_13;2.A_65_41;2.A_66_42;2.A_69_45;2.A_77_53;2.A_78_54;2.A_79_55;2.A_80_56;2.A_90_66;2.A_91_67;2.A_92_68;2.A_93_69;2.A_128_104;2.A_135_111 15.0 1.72 18.0 1.54 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.24', '-2.58', '3.86'] ['1.43', '1.50', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '372', '34', '34'] ['113.38', '124.09', '113.04', '111.28', '114.19'] ['3.41', '2.27', '2.23', '1.43', '1.12'] ['0.00', '0.01', '0.27', '0.67', '1.20'] ['2.44', '-2.42', '2.69', '-2.15', '3.28'] ['121.69', '118.58', '119.05', '108.22', '117.89'] Pass GSH -111009 245 4WR5__B__GSH 0.899 0.127 27.69 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.085;0.102;0.071;0.079;0.103;0.138;0.112;0.058;0.082;0.178;0.095;0.106;0.082;0.083;0.081;0.106;0.144;0.096;0.116;0.175;0.121;0.16;0.173;0.138;0.24;0.141;0.095;0.153;0.062;0.106;0.084;0.123 -0.411;0.058;-0.936;-0.977;0.016;0.577;0.084;-0.787;-0.444;0.718;-0.744;0.021;-0.536;-0.418;-0.558;-0.139;0.725;-0.158;0.205;0.722;0.213;1.016;1.446;0.594;2.859;0.874;-0.253;1.149;-1.123;-0.349;-0.323;0.584 0.964;0.933;0.976;0.98;0.975;0.96;0.973;0.937;0.957;0.892;0.945;0.945;0.957;0.969;0.976;0.978;0.971;0.964;0.967;0.956;0.977;0.985;0.974;0.973;0.976;0.945;0.95;0.895;0.972;0.954;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.57;17.05;18.29;20.93;16.51;15.92;15.46;15.9;16.87;14.82;18.77;17.52;16.35;18.0;20.44;16.67;16.5;22.06;23.5;24.96;24.05;24.95;23.6;29.7;28.07;25.58;17.18;16.56;13.81;14.94;17.39;15.44;21.25;16.96;15.8;14.71;15.91;14.03;14.84;17.05;14.69;19.77;17.64;12.51;13.55;16.99;15.29;14.03;18.04;17.48;15.48;18.21;23.23;26.13;22.11;14.3;14.9;15.58;14.96;17.78;16.53;18.47;25.1;29.68;35.34;29.09;31.92;29.59;28.08;31.04;25.06;24.25;23.8;23.24;22.2;21.09;24.69;23.17;26.1;20.78;31.28;37.74;35.46;31.79;38.34;44.21;54.73;66.05;59.96;53.51;60.59;28.28;27.35;31.35;25.64;29.12;27.57;31.6;26.39;27.49;30.24;30.43;31.94;33.62;28.74;29.39;25.76;30.2;32.76;32.41;32.34;16.35;16.39;17.0;17.41;15.77;18.66;16.2;15.55;16.4;14.58;15.09;18.12;20.16;18.73;18.44;20.84;20.61;17.8;17.79;16.66;17.42;16.89;18.09;21.8;19.07;23.66;18.7;15.61;14.69;16.29;18.09;20.58;20.71;21.17;16.79;16.81;17.04;15.41;15.17;16.77;17.15;14.42;15.54;17.11;19.15;16.05;19.32;21.69;21.94;22.35;21.54;21.58;23.07;15.03;14.88;14.21;12.51;15.79;15.96;15.22;13.94;14.18;14.85;12.55;16.03;13.31;16.21;18.17;14.11;13.49;15.17;15.78;13.64;15.42;15.47;12.74;13.6;13.19;14.41;14.53;14.23;18.26;13.51;13.14;12.08;12.6;15.55;11.83;13.1;12.56;15.16;13.83;13.97;13.77;14.12;15.3;11.93;12.71;12.97;15.01;13.22;12.43;18.0;16.25;14.07;17.88;19.12;17.8;16.96;22.25;23.42;23.56;22.04;26.73;27.24;29.53;19.26;19.38;22.52;22.75;19.81;27.13;28.09;28.17;34.44;37.99;28.99;30.74;32.85;31.74;31.37;32.79;34.51;34.45;18.16;19.52;18.09;17.7;17.5;15.28;16.44;16.54;17.38;18.88;22.82;21.96;18.88;20.88;25.95;25.3;23.95;24.38;21.36;26.48;27.18;23.16;27.93;29.39;30.92;26.7;22.81;25.3;21.45;26.42;23.25;23.04;25.01;24.6;26.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;9;10;5;15 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4;14 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WR5_A:TYR.31-.;4WR5_A:TRP.32-.;4WR5_A:ILE.34-.;4WR5_A:LYS.35-.;4WR5_A:GLY.36-.;4WR5_A:LEU.37-.;4WR5_A:VAL.38-.;4WR5_A:GLY.62-.;4WR5_A:TRP.65-.;4WR5_A:ARG.66-.;4WR5_A:LYS.69-.;4WR5_A:PHE.70-.;4WR5_A:PHE.76-.;4WR5_A:PRO.77-.;4WR5_A:ASN.78-.;4WR5_A:LEU.79-.;4WR5_A:PRO.80-.;4WR5_A:TYR.81-.;4WR5_A:THR.90-.;4WR5_A:GLN.91-.;4WR5_A:SER.92-.;4WR5_A:MET.93-.;4WR5_A:ALA.94-.;4WR5_A:ILE.95-.;4WR5_A:LEU.124-.;4WR5_A:TYR.128-.;4WR5_A:SER.131-.;4WR5_A:TYR.135-.;4WR5_A:LEU.227-.;4WR5_A:GLN.228-.;4WR5_A:GLY.229-.;4WR5_A:TRP.230-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.08;23.35;22.7;20.04;25.07;25.24;28.16;29.75;28.84;26.11;28.25;26.86;28.62;30.84;39.98;23.57;28.46;31.36;33.16;31.38 22.079999923706055;23.349998474121094;22.700000762939453;20.040000915527344;25.06999969482422;25.240001678466797;28.15999984741211;29.75;28.84000015258789;26.110000610351562;28.25;26.85999870300293;28.6200008392334;30.84000015258789;39.980003356933594;23.56999969482422;28.459999084472656;31.35999870300293;33.15999984741211;31.3799991607666 18.190000534057617;17.09500026702881;17.040000915527344;16.770000457763672;16.839999198913574;18.190000534057617;18.190000534057617;18.735000610351562;22.09500026702881;20.579999923706055;22.06999969482422;22.700000762939453;23.20500087738037;21.264999389648438;20.579999923706055;22.9350004196167;23.630000114440918;24.95499897003174;26.100000381469727;23.729999542236328 False 20.0 20.0 0.0 0.1289997100830078 0.2072529792785644 1.93 0.233 0.187 0.55 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 4.74 1934.0 0.6866966005766721 22.719715681046463 20.540000915527344 1.93 1.925 5.040 4WR5 True 0.046 False True 4WR5_GSH_B 4wr5 2014-10-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.93 4wr5__1__1.A_2.A__1.B 4wr5 1 artifact 23 14 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B A 2 4wr5__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 19.43345;-16.95565;-27.567699999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 14 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_37_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_128_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_125_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.E;2.E A;A 4;4 1.A_78_54;1.A_91_67;1.A_93_69;1.A_128_104;1.A_79_55;1.A_37_13;1.A_92_68;1.A_69_45;2.A_125_101 1.A_31_7;1.A_32_8;1.A_34_10;1.A_36_12;1.A_37_13;1.A_65_41;1.A_66_42;1.A_69_45;1.A_77_53;1.A_78_54;1.A_79_55;1.A_80_56;1.A_90_66;1.A_91_67;1.A_92_68;1.A_93_69;1.A_128_104;1.A_135_111;2.A_121_97;2.A_122_98;2.A_125_101;2.A_149_125;2.A_152_128 15.0 1.87 18.0 1.71 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.50', '-2.58', '4.22'] ['1.43', '1.50', '1.42'] ['CB1,CG1,CD1', 'O2,C2,N3', 'CA2,CB2,SG2'] ['372', '1637', '34'] ['113.04', '122.99', '114.19'] ['2.23', '2.15', '1.12'] ['0.05', '0.01', '3.70'] ['2.37', '-2.04', '5.51'] ['118.34', '118.60', '120.39'] Pass GSH -111012 248 4WR5__B__GSH 0.899 0.127 27.69 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.085;0.102;0.071;0.079;0.103;0.138;0.112;0.058;0.082;0.178;0.095;0.106;0.082;0.083;0.081;0.106;0.144;0.096;0.116;0.175;0.121;0.16;0.173;0.138;0.24;0.141;0.095;0.153;0.062;0.106;0.084;0.123 -0.411;0.058;-0.936;-0.977;0.016;0.577;0.084;-0.787;-0.444;0.718;-0.744;0.021;-0.536;-0.418;-0.558;-0.139;0.725;-0.158;0.205;0.722;0.213;1.016;1.446;0.594;2.859;0.874;-0.253;1.149;-1.123;-0.349;-0.323;0.584 0.964;0.933;0.976;0.98;0.975;0.96;0.973;0.937;0.957;0.892;0.945;0.945;0.957;0.969;0.976;0.978;0.971;0.964;0.967;0.956;0.977;0.985;0.974;0.973;0.976;0.945;0.95;0.895;0.972;0.954;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.57;17.05;18.29;20.93;16.51;15.92;15.46;15.9;16.87;14.82;18.77;17.52;16.35;18.0;20.44;16.67;16.5;22.06;23.5;24.96;24.05;24.95;23.6;29.7;28.07;25.58;17.18;16.56;13.81;14.94;17.39;15.44;21.25;16.96;15.8;14.71;15.91;14.03;14.84;17.05;14.69;19.77;17.64;12.51;13.55;16.99;15.29;14.03;18.04;17.48;15.48;18.21;23.23;26.13;22.11;14.3;14.9;15.58;14.96;17.78;16.53;18.47;25.1;29.68;35.34;29.09;31.92;29.59;28.08;31.04;25.06;24.25;23.8;23.24;22.2;21.09;24.69;23.17;26.1;20.78;31.28;37.74;35.46;31.79;38.34;44.21;54.73;66.05;59.96;53.51;60.59;28.28;27.35;31.35;25.64;29.12;27.57;31.6;26.39;27.49;30.24;30.43;31.94;33.62;28.74;29.39;25.76;30.2;32.76;32.41;32.34;16.35;16.39;17.0;17.41;15.77;18.66;16.2;15.55;16.4;14.58;15.09;18.12;20.16;18.73;18.44;20.84;20.61;17.8;17.79;16.66;17.42;16.89;18.09;21.8;19.07;23.66;18.7;15.61;14.69;16.29;18.09;20.58;20.71;21.17;16.79;16.81;17.04;15.41;15.17;16.77;17.15;14.42;15.54;17.11;19.15;16.05;19.32;21.69;21.94;22.35;21.54;21.58;23.07;15.03;14.88;14.21;12.51;15.79;15.96;15.22;13.94;14.18;14.85;12.55;16.03;13.31;16.21;18.17;14.11;13.49;15.17;15.78;13.64;15.42;15.47;12.74;13.6;13.19;14.41;14.53;14.23;18.26;13.51;13.14;12.08;12.6;15.55;11.83;13.1;12.56;15.16;13.83;13.97;13.77;14.12;15.3;11.93;12.71;12.97;15.01;13.22;12.43;18.0;16.25;14.07;17.88;19.12;17.8;16.96;22.25;23.42;23.56;22.04;26.73;27.24;29.53;19.26;19.38;22.52;22.75;19.81;27.13;28.09;28.17;34.44;37.99;28.99;30.74;32.85;31.74;31.37;32.79;34.51;34.45;18.16;19.52;18.09;17.7;17.5;15.28;16.44;16.54;17.38;18.88;22.82;21.96;18.88;20.88;25.95;25.3;23.95;24.38;21.36;26.48;27.18;23.16;27.93;29.39;30.92;26.7;22.81;25.3;21.45;26.42;23.25;23.04;25.01;24.6;26.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;9;10;5;15 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4;14 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;8;9;4;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WR5_A:TYR.31-.;4WR5_A:TRP.32-.;4WR5_A:ILE.34-.;4WR5_A:LYS.35-.;4WR5_A:GLY.36-.;4WR5_A:LEU.37-.;4WR5_A:VAL.38-.;4WR5_A:GLY.62-.;4WR5_A:TRP.65-.;4WR5_A:ARG.66-.;4WR5_A:LYS.69-.;4WR5_A:PHE.70-.;4WR5_A:PHE.76-.;4WR5_A:PRO.77-.;4WR5_A:ASN.78-.;4WR5_A:LEU.79-.;4WR5_A:PRO.80-.;4WR5_A:TYR.81-.;4WR5_A:THR.90-.;4WR5_A:GLN.91-.;4WR5_A:SER.92-.;4WR5_A:MET.93-.;4WR5_A:ALA.94-.;4WR5_A:ILE.95-.;4WR5_A:LEU.124-.;4WR5_A:TYR.128-.;4WR5_A:SER.131-.;4WR5_A:TYR.135-.;4WR5_A:LEU.227-.;4WR5_A:GLN.228-.;4WR5_A:GLY.229-.;4WR5_A:TRP.230-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.08;23.35;22.7;20.04;25.07;25.24;28.16;29.75;28.84;26.11;28.25;26.86;28.62;30.84;39.98;23.57;28.46;31.36;33.16;31.38 22.079999923706055;23.349998474121094;22.700000762939453;20.040000915527344;25.06999969482422;25.240001678466797;28.15999984741211;29.75;28.84000015258789;26.110000610351562;28.25;26.85999870300293;28.6200008392334;30.84000015258789;39.980003356933594;23.56999969482422;28.459999084472656;31.35999870300293;33.15999984741211;31.3799991607666 18.190000534057617;17.09500026702881;17.040000915527344;16.770000457763672;16.839999198913574;18.190000534057617;18.190000534057617;18.735000610351562;22.09500026702881;20.579999923706055;22.06999969482422;22.700000762939453;23.20500087738037;21.264999389648438;20.579999923706055;22.9350004196167;23.630000114440918;24.95499897003174;26.100000381469727;23.729999542236328 False 20.0 20.0 0.0 0.1289997100830078 0.2072529792785644 1.93 0.233 0.187 0.55 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 4.74 1934.0 0.6866966005766721 22.719715681046463 20.540000915527344 1.93 1.925 5.040 4WR5 True 0.046 False True 4WR5_GSH_B 4wr5 2014-10-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.93 4wr5__1__1.A_2.A__2.B 4wr5 1 artifact 23 14 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B A 2 4wr5__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 26.88255;-29.8581;-9.867300000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 14 1.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_125_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_37_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_69_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_128_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.E;2.E A;A 4;4 2.A_69_45;2.A_78_54;2.A_37_13;2.A_91_67;2.A_128_104;2.A_79_55;2.A_92_68;2.A_93_69;1.A_125_101 1.A_121_97;1.A_122_98;1.A_125_101;1.A_149_125;1.A_152_128;2.A_31_7;2.A_32_8;2.A_34_10;2.A_36_12;2.A_37_13;2.A_65_41;2.A_66_42;2.A_69_45;2.A_77_53;2.A_78_54;2.A_79_55;2.A_80_56;2.A_90_66;2.A_91_67;2.A_92_68;2.A_93_69;2.A_128_104;2.A_135_111 15.0 1.87 18.0 1.71 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.50', '-2.58', '4.22'] ['1.43', '1.50', '1.42'] ['CB1,CG1,CD1', 'O2,C2,N3', 'CA2,CB2,SG2'] ['372', '1637', '34'] ['113.04', '122.99', '114.19'] ['2.23', '2.15', '1.12'] ['0.05', '0.01', '3.70'] ['2.37', '-2.04', '5.51'] ['118.34', '118.60', '120.39'] Pass GSH -128203 60 3LVW__B__GSH 0.952 0.14 59.71 1.0 20.0 1.0 A 693.0 B 2.0 . True 0.417;0.164;0.144;0.103;0.099;0.096;0.086;0.13;0.111;0.167;0.079;0.124;0.104;0.102;0.088;0.119;0.081;0.083;0.091;0.113;0.103;0.077;0.091;0.111;0.107;0.098;0.099;0.128;0.076;0.085;0.103;0.118;0.086;0.092;0.083;0.1;0.085;0.085;0.094;0.094;0.076;0.088;0.099;0.106;0.108 4.064;-0.307;-0.555;-0.827;-0.766;-1.152;-1.174;-0.225;-0.696;-0.27;-1.185;-0.788;-0.908;-1.075;-1.039;-0.784;-1.186;-0.916;-1.023;-0.475;-0.58;-1.141;-0.818;-0.928;-0.939;-1.133;-0.925;-0.634;-1.157;-1.255;-0.875;-0.878;-1.224;-0.908;-1.12;-0.881;-1.187;-1.238;-1.186;-1.176;-1.424;-0.938;-0.992;-1.027;-0.869 0.729;0.895;0.982;0.979;0.968;0.947;0.983;0.969;0.984;0.925;0.989;0.948;0.985;0.968;0.965;0.97;0.984;0.992;0.991;0.981;0.983;0.99;0.987;0.983;0.978;0.981;0.981;0.956;0.958;0.974;0.984;0.965;0.988;0.982;0.985;0.966;0.982;0.987;0.973;0.962;0.981;0.983;0.98;0.988;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 109.85;109.28;108.79;109.09;109.22;109.04;107.76;108.37;39.83;41.34;39.16;39.22;40.76;46.82;48.1;56.48;52.52;35.99;36.75;36.6;36.18;36.69;35.93;38.98;42.82;45.7;35.13;36.8;36.67;37.69;36.59;35.06;37.21;30.2;42.63;42.56;42.73;42.56;42.61;42.78;42.77;43.26;43.98;43.9;43.4;43.76;46.05;50.44;43.88;51.37;43.27;41.92;41.33;41.89;42.23;41.3;39.97;40.62;42.27;40.67;44.62;42.47;40.27;38.84;39.54;38.95;37.63;38.14;37.75;36.45;37.68;39.41;39.07;38.84;41.53;42.18;40.35;40.79;41.93;43.8;48.91;55.82;55.64;36.45;36.64;37.11;36.66;36.57;37.88;35.63;57.11;56.02;54.22;54.85;56.37;57.17;57.42;59.61;61.47;62.16;61.28;52.15;50.85;50.26;49.98;49.78;49.89;47.3;48.9;44.99;45.92;46.44;48.84;48.47;47.96;47.95;48.62;50.98;49.35;49.7;47.04;46.98;45.6;44.49;47.07;49.48;45.96;43.22;43.06;45.72;46.25;43.0;42.03;39.36;40.96;38.53;38.38;38.13;35.7;37.1;37.87;39.0;36.26;35.85;36.68;36.63;36.83;37.25;37.34;37.36;36.21;36.3;37.74;39.19;39.02;37.27;37.59;37.54;38.25;37.58;37.71;37.84;38.42;38.73;41.04;37.72;37.23;37.4;37.33;37.36;36.93;36.01;35.53;33.98;32.81;35.53;43.36;32.35;32.42;33.26;33.24;30.71;31.28;28.11;31.36;32.58;34.52;34.14;34.6;33.09;35.73;38.1;44.15;42.57;33.9;33.4;34.4;33.88;33.6;33.74;32.93;35.27;36.13;33.74;34.34;34.13;35.6;36.55;37.1;36.25;36.8;35.48;38.42;35.07;35.98;36.95;34.64;35.76;34.96;36.5;36.51;37.76;38.44;36.2;35.73;34.36;28.97;37.37;38.15;38.58;39.33;38.5;40.94;37.1;37.96;39.34;39.3;37.13;36.02;34.27;36.65;36.64;36.2;38.11;36.78;38.23;42.33;37.33;35.55;37.13;37.83;39.45;42.43;42.65;43.12;42.84;42.26;44.99;49.43;52.36;52.19;36.96;36.84;37.16;37.1;36.65;34.2;34.32;33.38;34.49;36.85;37.06;37.44;36.9;35.33;37.71;37.36;36.9;37.15;38.96;37.54;33.8;35.4;36.02;35.14;35.83;35.49;34.53;36.79;38.25;26.35;34.6;34.51;34.47;35.05;35.24;35.79;36.37;34.93;35.03;38.58;37.18;37.79;37.86;38.31;31.84;31.99;32.62;33.55;30.79;31.22;33.9;32.56;31.76;31.71;31.79;31.73;31.79;29.74;31.93;35.91;42.5;42.07;39.87;42.7;33.93;35.1;35.03;35.3;34.84;36.63;38.96;42.16;46.15;34.55;35.1;35.47;35.94;33.9;35.87;39.31;39.71;40.36;37.44;38.7;35.82;35.93;36.38;36.34;35.23;35.64;35.66;35.74;35.62;36.44;36.78;34.75;34.18;29.02;33.95;35.37;35.79;31.43;36.81;36.66;37.23;36.78;37.01;37.52;38.07;38.87;39.39;36.69;36.74;36.99;37.55;37.72;35.95;36.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;10;9;8;10;13;5;9;10;8;12;12;9;8;9;9;5;9;5;7;7;7;9;10;12;15;9;7;8;13;10;10;7;8;9;15;10;12;10;12;8;12;10;8 8;9;9;8;7;9;12;4;8;9;7;11;11;8;7;8;8;4;8;4;6;6;6;8;9;11;14;8;6;7;12;9;9;6;7;8;14;9;11;9;11;7;11;9;7 8;9;9;8;7;9;12;4;8;9;7;11;11;8;7;8;8;4;8;4;6;6;6;8;9;11;14;8;6;7;12;9;9;6;7;8;14;9;11;9;11;7;11;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LVW_A:LEU.4-.;3LVW_A:GLU.50-.;3LVW_A:GLU.52-.;3LVW_A:MET.54-.;3LVW_A:PRO.95-.;3LVW_A:GLU.96-.;3LVW_A:TYR.97-.;3LVW_A:GLY.98-.;3LVW_A:MET.101-.;3LVW_A:GLU.103-.;3LVW_A:THR.157-.;3LVW_A:ARG.196-.;3LVW_A:PHE.197-.;3LVW_A:LEU.200-.;3LVW_A:THR.201-.;3LVW_A:ILE.204-.;3LVW_A:MET.258-.;3LVW_A:GLY.261-.;3LVW_A:MET.262-.;3LVW_A:GLY.263-.;3LVW_A:CYS.264-.;3LVW_A:SER.265-.;3LVW_A:CYS.266-.;3LVW_A:LEU.267-.;3LVW_A:GLN.268-.;3LVW_A:ARG.313-.;3LVW_A:TRP.314-.;3LVW_A:ILE.317-.;3LVW_A:SER.318-.;3LVW_A:VAL.321-.;3LVW_A:TYR.362-.;3LVW_A:GLU.438-.;3LVW_A:GLN.441-.;3LVW_A:SER.442-.;3LVW_A:THR.443-.;3LVW_A:ASN.444-.;3LVW_A:TRP.445-.;3LVW_A:GLN.446-.;3LVW_A:ARG.449-.;3LVW_A:GLU.470-.;3LVW_A:ARG.472-.;3LVW_A:PRO.473-.;3LVW_A:PHE.474-.;3LVW_A:GLU.475-.;3LVW_A:VAL.476-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 45.04;46.06;48.55;46.03;43.98;48.41;51.83;53.76;51.17;56.24;60.21;63.8;64.44;59.8;54.35;70.25;76.99;82.96;84.41;85.84 45.040000915527344;46.060001373291016;48.54999923706055;46.029998779296875;43.980003356933594;48.40999984741211;51.82999801635742;53.76000213623047;51.16999816894531;56.2400016784668;60.209999084472656;63.79999923706055;64.44000244140625;59.79999923706055;54.349998474121094;70.25;76.98999786376953;82.95999908447266;84.41000366210938;85.84000396728516 37.7400016784668;37.540000915527344;36.94000053405762;36.70000076293945;36.8799991607666;37.720001220703125;39.45000076293945;40.829999923706055;38.58000183105469;42.279998779296875;42.32999801635742;42.70000076293945;42.02000045776367;42.81999969482422;44.30000114440918;43.94000244140625;45.345001220703125;48.900001525878906;48.619998931884766;50.980003356933594 False 20.0 20.0 0.0 0.3518598079681396 0.9264030456542968 2.5 0.2505 0.1991 5.5 0.6 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.84 1.64 5702.0 1.6770764964676887 46.21395829333543 43.86499977111816 2.5 2.5 3.0 3LVW True 0.0514 False False 3LVW_GSH_B 3lvw 2010-02-22 monomeric X-RAY DIFFRACTION LIGASE 6.8 2.5 3lvw__1__1.A__1.B 3lvw 1 artifact 28 9 1.A A 1 692 CATH__1.10.8.960,CATH__3.30.590.50,CATH__1.10.150.710,Pfam__PF03074,UniProt__P32477 1.A A 1 692 CATH__1.10.8.960,CATH__3.30.590.50,CATH__1.10.150.710,Pfam__PF03074,UniProt__P32477 1.B A 2 3lvw__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -0.6291;31.746699999999997;-17.89175 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 28 9 1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_264_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_264_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_472_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_268_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_268_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_196_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_313_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 692 CATH__1.10.8.960,CATH__3.30.590.50,CATH__1.10.150.710,Pfam__PF03074,UniProt__P32477 1.A A 1 692 CATH__1.10.8.960,CATH__3.30.590.50,CATH__1.10.150.710,Pfam__PF03074,UniProt__P32477 1.F A 4 1.A_313_311;1.A_196_194;1.A_264_262;1.A_268_266;1.A_96_94;1.A_472_470 1.A_4_2;1.A_52_50;1.A_95_93;1.A_96_94;1.A_97_95;1.A_101_99;1.A_103_101;1.A_196_194;1.A_197_195;1.A_200_198;1.A_258_256;1.A_261_259;1.A_262_260;1.A_263_261;1.A_264_262;1.A_265_263;1.A_266_264;1.A_268_266;1.A_313_311;1.A_314_312;1.A_317_315;1.A_321_319;1.A_362_360;1.A_442_440;1.A_443_441;1.A_445_443;1.A_449_447;1.A_472_470 15.0 0.92 18.0 1.57 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['105.20'] ['17.82'] ['0.29'] ['2.56'] ['-172.47'] ['O11,C1'] ['7201'] ['1.22'] ['0.03'] ['0.00'] ['2.04'] ['1.28'] ['O11,C1,CA1', 'O12,C1,CA1', 'CB2,CA2,N2', 'CA3,N3,C2', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '639', '34', '655', '241', '303'] ['122.14', '113.38', '111.28', '121.37', '113.06', '112.74'] ['3.53', '3.41', '1.43', '2.48', '3.08', '3.47'] ['0.01', '0.05', '2.15', '0.15', '1.67', '0.04'] ['-2.12', '2.45', '-3.18', '2.27', '-2.38', '2.23'] ['114.65', '121.75', '106.75', '126.99', '105.73', '120.50'] Fail GSH -132685 139 4HI7__C__GSH 0.983 0.06 8.76 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.057;0.057;0.061;0.051;0.053;0.051;0.058;0.054;0.056;0.053;0.076;0.105;0.08;0.114;0.136;0.076;0.063;0.068;0.066;0.07;0.059;0.072;0.062;0.066;0.06;0.06;0.067;0.059;0.064;0.059;0.06;0.049;0.065;0.057;0.057;0.06;0.066;0.055;0.07;0.064;0.086;0.065;0.123;0.11;0.06;0.054;0.078;0.053;0.06;0.058;0.052;0.041;0.067;0.062 -0.49;-0.354;-0.636;-0.583;-0.533;-0.627;-0.461;-0.755;-0.739;-0.53;-0.026;0.934;0.023;0.835;0.496;-0.495;-0.555;-0.25;-0.177;-0.307;-0.478;-0.389;-0.369;-0.212;-0.556;-0.413;-0.406;-0.368;-0.437;-0.408;-0.409;-0.637;-0.491;-0.545;-0.545;-0.761;-0.262;-0.399;-0.089;-0.234;-0.16;-0.207;0.265;1.285;-0.387;-0.513;0.186;-0.6;-0.385;-0.502;-0.894;-0.717;-0.325;-0.364 0.982;0.983;0.981;0.985;0.987;0.987;0.988;0.987;0.985;0.988;0.978;0.937;0.949;0.898;0.926;0.948;0.974;0.959;0.967;0.955;0.975;0.949;0.965;0.971;0.982;0.987;0.984;0.982;0.983;0.985;0.985;0.99;0.985;0.994;0.994;0.989;0.978;0.986;0.975;0.976;0.953;0.97;0.938;0.916;0.987;0.987;0.964;0.986;0.985;0.985;0.988;0.993;0.977;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;. 13;5;9;6;7;8;8;8;12;6;8;8;9;9;10;10;10;11;13;9;9;10;11;8;8;8;9;6;9;7;11;6;9;9;9;10;7;5;12;6;12;6;10;12;7;7;12;9;13;12;10;5;8;12 12;4;8;5;6;7;7;7;11;5;7;7;8;8;9;9;9;10;12;8;8;9;10;7;7;7;8;5;8;6;10;5;8;8;8;9;6;4;11;5;11;5;9;11;6;6;11;8;12;11;9;4;7;11 12;4;8;5;6;7;7;7;11;5;7;7;8;8;9;9;9;10;12;8;8;9;10;7;7;7;8;5;8;6;10;5;8;8;8;9;6;4;11;5;11;5;9;11;6;6;11;8;12;11;9;4;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4HI7_A:TYR.7-.;4HI7_A:GLY.8-.;4HI7_A:ILE.9-.;4HI7_A:ALA.11-.;4HI7_A:SER.12-.;4HI7_A:PRO.13-.;4HI7_A:PRO.14-.;4HI7_A:VAL.15-.;4HI7_A:ARG.16-.;4HI7_A:ALA.17-.;4HI7_A:VAL.18-.;4HI7_A:VAL.34-.;4HI7_A:LEU.36-.;4HI7_A:MET.37-.;4HI7_A:LYS.39-.;4HI7_A:GLU.40-.;4HI7_A:GLN.41-.;4HI7_A:HIS.42-.;4HI7_A:TYR.46-.;4HI7_A:LEU.47-.;4HI7_A:ASN.50-.;4HI7_A:GLN.52-.;4HI7_A:HIS.53-.;4HI7_A:THR.54-.;4HI7_A:VAL.55-.;4HI7_A:PRO.56-.;4HI7_A:LEU.57-.;4HI7_A:ALA.66-.;4HI7_A:ASP.67-.;4HI7_A:SER.68-.;4HI7_A:HIS.69-.;4HI7_A:ALA.70-.;4HI7_A:ILE.71-.;4HI7_A:MET.72-.;4HI7_A:MET.100-.;4HI7_A:GLU.103-.;4HI7_A:SER.104-.;4HI7_A:GLY.105-.;4HI7_A:PHE.108-.;4HI7_A:ALA.109-.;4HI7_A:ARG.113-.;4HI7_A:ALA.116-.;4HI7_A:LYS.117-.;4HI7_A:PHE.121-.;4HI7_A:SER.163-.;4HI7_A:SER.166-.;4HI7_A:PHE.208-.;4HI7_B:ASN.98-.;4HI7_B:TYR.101-.;4HI7_B:PHE.102-.;4HI7_B:GLU.103-.;4HI7_B:GLY.105-.;4HI7_B:VAL.106-.;4HI7_B:PHE.141-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 6.24;7.32;5.74;5.23;6.57;7.62;8.13;7.13;8.27;8.79;9.09;11.39;9.26;8.02;10.76;10.29;9.29;11.17;12.26;12.73 6.239999771118164;7.320000171661377;5.739999771118164;5.230000019073486;6.570000171661377;7.619999885559082;8.130000114440918;7.130000114440918;8.269999504089355;8.789999961853027;9.09000015258789;11.390000343322754;9.260000228881836;8.020000457763672;10.760000228881836;10.289999961853027;9.289999961853027;11.170000076293945;12.260000228881836;12.729999542236328 5.650000095367432;6.099999904632568;5.825000286102295;5.25;5.970000267028809;6.539999961853027;7.539999961853027;8.115000247955322;8.640000343322754;8.0600004196167;8.65500020980835;10.25;10.455000400543213;8.239999771118164;7.619999885559082;12.729999542236328;13.070000171661377;13.070000171661377;13.050000190734863;13.960000038146973 False 20.0 20.0 0.0 0.3822593688964844 0.7486767768859863 1.25 0.2278 0.1999 1.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.88 1.59 4236.0 0.9183654292475794 14.216957640344935 11.329999923706056 1.25 1.25 1.700 4HI7 True 0.0279 False True 4HI7_GSH_C 4hi7 2012-10-11 dimeric X-RAY DIFFRACTION UNKNOWN FUNCTION 6.5 1.25 4hi7__1__1.A__1.C 4hi7 1 artifact 24 18 1.A A 1 228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.A;1.B A;B 1;1 228;228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.C A 2 4hi7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 24.7485;23.367700000000006;18.2443 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 18 1.A_42_type:hydrogen_bonds__donortype:O.co2__acceptortype:Nar__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_108_type:hydrophobic_contacts;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.A;1.B A;B 1;1 228;228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.E;1.F A;B 3;3 1.A_68_65;1.A_108_105;1.A_41_38;1.A_55_52;1.A_113_110;1.A_67_64;1.A_69_66;1.A_53_50;1.A_42_39 1.A_12_9;1.A_13_10;1.A_14_11;1.A_15_12;1.A_36_33;1.A_41_38;1.A_42_39;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_71_68;1.A_103_100;1.A_104_101;1.A_108_105;1.A_112_109;1.A_113_110;1.B_101_100;1.B_102_101 15.0 1.84 18.0 1.16 23.0 ['N1,CA1,CB1,CG1'] ['42'] ['66.23'] ['28.44'] ['8.11'] ['2.38'] ['-150.08'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.74', '-2.03', '4.61'] ['1.44', '1.50', '1.43'] ['CB1,CG1,CD1', 'OE1,CD1,N2'] ['372', '1899'] ['113.04', '122.95'] ['2.23', '1.69'] ['0.07', '0.03'] ['-2.13', '-2.17'] ['108.28', '119.29'] Pass GSH -132686 140 4HI7__D__GSH 0.957 0.088 12.61 1.0 20.0 1.0 B 301.0 D 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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4HI7_A:ASN.98-.;4HI7_A:TYR.101-.;4HI7_A:PHE.102-.;4HI7_A:SER.104-.;4HI7_A:GLY.105-.;4HI7_A:VAL.106-.;4HI7_A:PHE.141-.;4HI7_B:GLY.8-.;4HI7_B:ILE.9-.;4HI7_B:ALA.11-.;4HI7_B:SER.12-.;4HI7_B:PRO.13-.;4HI7_B:PRO.14-.;4HI7_B:VAL.15-.;4HI7_B:ARG.16-.;4HI7_B:ALA.17-.;4HI7_B:VAL.18-.;4HI7_B:VAL.34-.;4HI7_B:LEU.36-.;4HI7_B:LYS.39-.;4HI7_B:GLU.40-.;4HI7_B:GLN.41-.;4HI7_B:HIS.42-.;4HI7_B:TYR.46-.;4HI7_B:LEU.47-.;4HI7_B:ASN.50-.;4HI7_B:GLN.52-.;4HI7_B:HIS.53-.;4HI7_B:THR.54-.;4HI7_B:VAL.55-.;4HI7_B:PRO.56-.;4HI7_B:LEU.57-.;4HI7_B:ALA.66-.;4HI7_B:ASP.67-.;4HI7_B:SER.68-.;4HI7_B:HIS.69-.;4HI7_B:ALA.70-.;4HI7_B:ILE.71-.;4HI7_B:MET.72-.;4HI7_B:MET.100-.;4HI7_B:GLU.103-.;4HI7_B:GLY.105-.;4HI7_B:PHE.108-.;4HI7_B:ALA.109-.;4HI7_B:ARG.113-.;4HI7_B:ALA.116-.;4HI7_B:PHE.121-.;4HI7_B:SER.163-.;4HI7_B:SER.166-.;4HI7_B:PHE.208-. 0.0 0.0 2.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 11.21;9.7;8.21;7.82;8.78;10.11;9.21;9.39;10.33;8.97;11.6;14.13;12.62;10.59;15.83;11.51;16.72;21.73;21.44;22.29 11.210000038146973;9.699999809265137;8.210000038146973;7.820000171661377;8.779999732971191;10.110000610351562;9.210000038146973;9.390000343322754;10.329999923706055;8.969999313354492;11.600000381469727;14.130000114440918;12.620000839233398;10.59000015258789;15.829999923706055;11.510000228881836;16.720001220703125;21.73000144958496;21.440000534057617;22.290000915527344 6.0950000286102295;6.800000190734863;6.724999904632568;7.825000047683716;6.079999923706055;8.039999961853027;9.75;11.120000839233398;12.010000228881836;10.220000267028809;12.010000228881836;17.145000457763672;17.270000457763672;10.520000457763672;9.210000038146973;18.46500015258789;19.354999542236328;19.389999389648438;20.489999771118164;18.889999389648438 False 20.0 20.0 0.0 0.3474094867706299 0.7486767768859863 1.25 0.2278 0.1999 1.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.88 1.59 4236.0 0.9183654292475794 14.216957640344935 11.329999923706056 1.25 1.25 1.700 4HI7 True 0.0279 False True 4HI7_GSH_D 4hi7 2012-10-11 dimeric X-RAY DIFFRACTION UNKNOWN FUNCTION 6.5 1.25 4hi7__1__1.B__1.D 4hi7 1 artifact 22 14 1.B B 1 228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.A;1.B A;B 1;1 228;228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.D B 2 4hi7__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 25.86195;6.19185;32.06999999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 14 1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_67_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_108_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.A;1.B A;B 1;1 228;228 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__B4KM86 1.E;1.F A;B 3;3 1.B_68_67;1.B_113_112;1.B_67_66;1.B_108_107;1.B_53_52;1.B_41_40;1.B_42_41;1.B_55_54;1.B_69_68 1.A_101_98;1.B_12_11;1.B_13_12;1.B_14_13;1.B_36_35;1.B_41_40;1.B_42_41;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_103_102;1.B_104_103;1.B_108_107;1.B_112_111;1.B_113_112;1.B_121_120 15.0 2.01 18.0 1.57 23.0 ['O11,C1,CA1,N1'] ['55'] ['129.27'] ['59.74'] ['0.42'] ['3.64'] ['-177.91'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['4.99', '-2.03', '5.30'] ['1.44', '1.50', '1.45'] ['CB1,CA1,N1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['31', '372', '34', '655', '303'] ['110.17', '113.04', '114.19', '121.37', '112.74'] ['2.62', '2.23', '1.12', '2.48', '3.47'] ['0.56', '1.15', '0.46', '0.50', '0.11'] ['-2.39', '-3.09', '-3.17', '-2.67', '2.28'] ['103.91', '106.14', '110.64', '114.76', '120.66'] Pass GSH -135834 34 7JR8__F__GSH__A 0.994 0.062 7.4 1.0 40.0 1.0 A 204.0 F 4.0 . 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7JR8_A:THR.8-.;7JR8_A:TYR.9-.;7JR8_A:PHE.10-.;7JR8_A:MET.12-A;7JR8_A:ARG.13-.;7JR8_A:GLY.14-.;7JR8_A:ARG.15-A;7JR8_A:ALA.16-.;7JR8_A:ILE.18-.;7JR8_A:ILE.19-.;7JR8_A:ILE.35-.;7JR8_A:GLN.37-.;7JR8_A:TRP.40-.;7JR8_A:ILE.43-.;7JR8_A:LYS.44-.;7JR8_A:LEU.47-.;7JR8_A:PHE.49-.;7JR8_A:GLY.50-.;7JR8_A:LYS.51-.;7JR8_A:ILE.52-.;7JR8_A:PRO.53-.;7JR8_A:ILE.54-.;7JR8_A:HIS.63-.;7JR8_A:GLN.64-.;7JR8_A:SER.65-.;7JR8_A:LEU.66-.;7JR8_A:ALA.67-.;7JR8_A:ILE.68-.;7JR8_A:ALA.69-.;7JR8_A:ASP.94-.;7JR8_A:ASP.97-.;7JR8_A:MET.100-.;7JR8_A:SER.101-.;7JR8_A:TRP.105-.;7JR8_A:ALA.106-.;7JR8_A:TYR.153-.;7JR8_A:LEU.200-.;7JR8_B:ASP.90-.;7JR8_B:ALA.91-.;7JR8_B:VAL.93-.;7JR8_B:ASP.94-.;7JR8_B:THR.95-.;7JR8_B:LEU.96-.;7JR8_B:ASP.97-.;7JR8_B:ASP.98-.;7JR8_B:PHE.99-.;7JR8_B:SER.101-.;7JR8_B:CYS.102-.;7JR8_B:ASN.124-.;7JR8_D:EDO..-.;7JR8_G:VH7..-.;7JR8_K:MG..-.;7JR8_N:NA..-. 35.0 0.0 2.0 0.0 0.0 False False F . 4.0 35.0 20.0 35.0 False 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5.979170083999634;6.011260032653809;5.914649963378906;5.941969871520996;5.865540027618408;6.420209884643555;6.492400169372559;7.215490341186523;8.064145565032959;7.520989894866943;8.450919151306152;10.050429821014404;9.993149757385254;8.29263973236084;8.30080509185791;11.093700408935547;12.151250839233398;13.712069988250732;13.782779693603516;13.835209846496582;5.979170083999634;5.821310043334961;5.84375;6.4563703536987305;6.639475107192993;6.449639797210693;6.415070533752441;6.922530174255371;10.085784912109375;7.578060150146484;10.075969696044922;8.30897045135498;12.09199047088623;12.244659423828125;11.978804588317871 False 35.0 20.0 0.0 0.6630275249481201 5.632141828536987 1.13 0.14 0.11 1.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 71.4 0.5 7936.0 0.9579510322103436 12.005838714983517 9.386189460754396 1.13 1.13 ? 7JR8 True 0.03 False True 7JR8_GSH_F 7jr8 2020-08-11 dimeric X-RAY DIFFRACTION Isomerase, Transferase/Inhibitor 8.5 1.13 7jr8__1__1.A_1.B__1.F_1.G 7jr8 1 holo 56 27 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G A;A 4;5 7jr8__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -7.1913;-14.433550000000002;66.5403 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 25 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_44_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.P;1.Q;1.G A;B;A 8;8;5 1.A_15_14;1.A_51_50;1.A_52_51;1.A_64_63;1.A_50_49;1.A_40_39;1.A_66_65;1.A_65_64;1.A_44_43;1.B_98_97 1.A_9_8;1.A_10_9;1.A_12_11;1.A_14_13;1.A_15_14;1.A_40_39;1.A_44_43;1.A_47_46;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_68_67;1.A_97_96;1.A_101_100;1.A_105_104;1.A_106_105;1.A_153_152;1.B_94_93;1.B_95_94;1.B_98_97 15.0 1.83 12.0 1.22 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['21.93', '76.84'] ['12.76', '38.82'] ['4.18', '6.11'] ['3.42', '2.59'] ['-84.69', '159.11'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.62', '4.50'] ['1.41', '1.43'] ['CA3,N3,C2'] ['302'] ['122.34'] ['1.44'] ['0.02'] ['-2.46'] ['118.80'] Some GSH -135835 35 7JR8__F__GSH__B 0.994 0.062 7.4 1.0 40.0 1.0 A 204.0 F 4.0 . B False 0.035;0.042;0.042;0.052;0.043;0.045;0.07;0.049;0.047;0.038;0.044;0.07;0.079;0.096;0.058;0.061;0.037;0.036;0.047;0.041;0.046;0.043;0.046;0.036;0.036;0.048;0.039;0.046;0.042;0.037;0.045;0.038;0.044;0.043;0.089;0.045;0.042;0.035;0.038;0.048;0.039;0.045;0.038;0.048;0.049;0.05;0.036;0.041;0.071;0.086;0.066;0.031;0.073 -0.946;-0.832;-0.86;-0.485;-0.914;-0.541;-0.333;-0.547;-0.896;-1.219;-1.004;-0.285;0.52;0.86;-0.764;-0.403;-1.027;-0.764;-0.98;-1.111;-0.653;-1.039;-0.621;-1.002;-0.828;-0.846;-0.837;-0.932;-0.75;-0.872;-0.701;-0.81;-0.647;-0.887;0.616;-0.734;-1.051;-0.915;-0.866;-0.78;-0.829;-0.665;-1.188;-0.638;-0.616;-0.592;-0.828;-0.635;-0.092;nan;nan;nan;nan 0.997;0.994;0.992;0.993;0.993;0.998;0.986;0.997;0.996;0.997;0.992;0.969;0.972;0.957;0.972;0.974;0.995;0.996;0.991;0.995;0.995;0.995;0.994;0.997;0.997;0.996;0.997;0.995;0.997;0.997;0.993;0.997;0.987;0.985;0.95;0.995;0.992;0.997;0.997;0.993;0.996;0.995;0.997;0.992;0.995;0.989;0.992;0.99;0.971;0.981;0.979;1.0;0.935 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7jr8__1__1.A_1.B__1.F_1.G 7jr8 1 holo 56 27 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G A;A 4;5 7jr8__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -7.1913;-14.433550000000002;66.5403 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 25 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_44_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.P;1.Q;1.G A;B;A 8;8;5 1.A_15_14;1.A_51_50;1.A_52_51;1.A_64_63;1.A_50_49;1.A_40_39;1.A_66_65;1.A_65_64;1.A_44_43;1.B_98_97 1.A_9_8;1.A_10_9;1.A_12_11;1.A_14_13;1.A_15_14;1.A_40_39;1.A_44_43;1.A_47_46;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_68_67;1.A_97_96;1.A_101_100;1.A_105_104;1.A_106_105;1.A_153_152;1.B_94_93;1.B_95_94;1.B_98_97 15.0 1.95 12.0 1.23 15.0 ['C3,CA3,N3,C2'] ['348'] ['42.09'] ['18.16'] ['0.03'] ['3.45'] ['143.40'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.87', '4.71'] ['1.42', '1.43'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.68'] ['-2.00'] ['111.94'] Some GSH -135837 37 7JR8__I__GSH 0.996 0.044 6.99 1.0 20.0 1.0 B 202.0 I 4.0 . True 0.041;0.037;0.043;0.037;0.037;0.041;0.045;0.039;0.052;0.044;0.044;0.05;0.037;0.038;0.037;0.04;0.051;0.033;0.038;0.039;0.04;0.043;0.038;0.039;0.039;0.062;0.041;0.05;0.04;0.078;0.066;0.038;0.041;0.043;0.037;0.032;0.041;0.051;0.039;0.039;0.048;0.049;0.05;0.036;0.045;0.099;0.041;0.04;0.048;0.031;0.073 -0.787;-0.895;-0.949;-0.872;-0.89;-1.085;-0.701;-0.829;-0.525;-0.647;-0.53;-0.575;-0.89;-0.964;-1.027;-0.978;-0.392;-1.129;-0.866;-1.183;-1.147;-1.039;-0.96;-1.043;-0.83;-0.358;-1.098;-0.778;-0.926;0.278;-0.607;-1.219;-0.78;-0.686;-0.981;-0.919;-1.085;-0.488;-1.183;-0.829;-0.638;-0.616;-0.531;-0.828;-0.809;0.907;-0.865;-1.119;nan;nan;nan 0.995;0.997;0.995;0.997;0.996;0.995;0.993;0.996;0.989;0.987;0.988;0.973;0.996;0.994;0.995;0.994;0.991;0.995;0.996;0.995;0.994;0.991;0.99;0.992;0.993;0.981;0.99;0.981;0.991;0.979;0.98;0.996;0.993;0.993;0.996;0.998;0.995;0.994;0.997;0.996;0.992;0.995;0.996;0.992;0.985;0.939;0.995;0.994;0.988;1.0;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;8;9;8;9;9;9;12;7;7;9;8;13;12;12;5;12;6;9;9;9;10;15;8;9;10;9;12;5;10;9;8;11;10;7;9;6;9;9;9;9;9;7;15;6;13;9;28;1;1 8;5;7;8;7;8;8;8;11;6;6;8;7;12;11;11;4;11;5;8;8;8;9;14;7;8;9;8;11;4;9;8;7;10;9;6;8;5;8;8;8;8;8;6;14;5;12;9;28;1;1 8;5;7;8;7;8;8;8;11;6;6;8;7;12;11;11;4;11;5;8;8;8;9;14;7;8;9;8;11;4;9;8;7;10;9;6;8;5;8;8;8;8;8;6;14;5;12;9;28;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7JR8_A:ASP.90-.;7JR8_A:ALA.91-.;7JR8_A:VAL.93-.;7JR8_A:ASP.94-.;7JR8_A:THR.95-.;7JR8_A:LEU.96-.;7JR8_A:ASP.97-.;7JR8_A:ASP.98-.;7JR8_A:PHE.99-.;7JR8_A:SER.101-.;7JR8_A:CYS.102-.;7JR8_A:ASN.124-.;7JR8_B:THR.8-.;7JR8_B:TYR.9-.;7JR8_B:PHE.10-.;7JR8_B:ARG.13-.;7JR8_B:GLY.14-.;7JR8_B:ARG.15-.;7JR8_B:ALA.16-.;7JR8_B:ILE.18-.;7JR8_B:ILE.19-.;7JR8_B:ILE.35-.;7JR8_B:GLN.37-.;7JR8_B:TRP.40-.;7JR8_B:PRO.41-.;7JR8_B:ILE.43-.;7JR8_B:LYS.44-.;7JR8_B:LEU.47-.;7JR8_B:PHE.49-.;7JR8_B:GLY.50-.;7JR8_B:LYS.51-.;7JR8_B:ILE.52-.;7JR8_B:PRO.53-.;7JR8_B:HIS.63-.;7JR8_B:GLN.64-.;7JR8_B:SER.65-.;7JR8_B:LEU.66-.;7JR8_B:ALA.67-.;7JR8_B:ILE.68-.;7JR8_B:ASP.94-.;7JR8_B:ASP.97-.;7JR8_B:ASP.98-.;7JR8_B:MET.100-.;7JR8_B:SER.101-.;7JR8_B:TRP.105-.;7JR8_B:ALA.106-.;7JR8_B:TYR.153-.;7JR8_B:LEU.200-.;7JR8_J:VH7..-.;7JR8_K:MG..-.;7JR8_N:NA..-. 0.0 0.0 2.0 0.0 0.0 False False I . 4.0 35.0 20.0 0.0 False 5.95517;5.39135;5.4356;5.3573;5.84053;6.14254;7.04598;7.35125;8.2851;6.2149;6.11988;6.55191;6.44606;6.45492;6.6316;6.73034;7.44237;9.42473;9.00038;12.01143;7.14703;7.14703;6.47045;7.37187;7.37187;8.45601;8.45601;7.45871;7.34468;7.74673;7.74673;7.95874;8.07723;8.93167;8.93167 5.955170631408691;5.391350269317627;5.435600280761719;5.357300281524658;5.8405303955078125;6.142539978027344;7.045979976654053;7.351250171661377;8.285099983215332;6.214900016784668;6.119880199432373;6.551909923553467;6.4460601806640625;6.454920291900635;6.6315999031066895;6.730340003967285;7.4423699378967285;9.424729347229004;9.000380516052246;12.011429786682129;7.147029876708984;7.147029876708984;6.470450401306152;7.371870517730713;7.371870517730713;8.456008911132812;8.456008911132812;7.458710193634033;7.344680309295654;7.746729850769043;7.746729850769043;7.958740234375;8.077229499816895;8.931669235229492;8.931669235229492 6.62647008895874;6.698729991912842;6.450140476226807;6.444334983825684;6.452530384063721;6.922770023345947;7.076440334320068;7.405040264129639;7.746729850769043;7.486850261688232;7.87415075302124;8.214889526367188;7.986080169677734;7.769279479980469;7.723939418792725;8.680880546569824;8.780159950256348;8.991324424743652;8.99286937713623;9.134925365447998;6.442049980163574;6.62647008895874;6.551909923553467;6.922209978103638;7.076440334320068;6.753049850463867;7.035454988479614;7.361560344696045;8.214889526367188;7.5562450885772705;8.269880294799805;7.569669723510742;8.780159950256348;8.869529724121094;8.738024234771729 False 35.0 20.0 0.0 0.6650032997131348 5.632141828536987 1.13 0.14 0.11 1.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 71.4 0.5 7936.0 0.9579510322103436 12.005838714983517 9.386189460754396 1.13 1.13 ? 7JR8 True 0.03 True True 7JR8_GSH_I 7jr8 2020-08-11 dimeric X-RAY DIFFRACTION Isomerase, Transferase/Inhibitor 8.5 1.13 7jr8__1__1.B__1.I_1.J 7jr8 1 holo 55 36 1.B B 1 200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I;1.J B;B 4;5 7jr8__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 9.057300000000001;-18.948750000000004;54.7734 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 24 22 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_51_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_51_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_51_type:water_bridges__donortype:N3+__acceptortype:Nam__protisdon:True;1.B_51_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.B B 1 200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.Q;1.J;1.P B;B;A 8;5;8 1.B_40_39;1.B_97_96;1.B_44_43;1.B_64_63;1.B_65_64;1.B_15_14;1.B_52_51;1.B_51_50 1.A_94_93;1.A_95_94;1.A_98_97;1.B_9_8;1.B_10_9;1.B_12_11;1.B_14_13;1.B_15_14;1.B_40_39;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_68_67;1.B_97_96;1.B_101_100;1.B_105_104;1.B_106_105;1.B_153_152 15.0 1.58 12.0 1.48 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.14', '3.13'] ['1.40', '1.40'] ['CB2,CA2,C2', 'CA3,N3,C2', 'C3,CA3,N3'] ['85', '302', '54'] ['109.76', '122.34', '110.43'] ['2.06', '1.44', '1.93'] ['1.04', '0.04', '0.16'] ['-2.88', '-2.30', '2.38'] ['103.82', '119.03', '115.02'] Pass GSH -139894 77 3P8F__C__GSH 0.826 0.211 92.16 1.0 20.0 1.0 A 1001.0 C 3.0 . True 0.141;0.19;0.135;0.112;0.127;0.098;0.128;0.08;0.15;0.228;0.106;0.129;0.146;0.111;0.103;0.144;0.11;0.084;0.122;0.149;0.121;0.111;0.099 -0.207;1.257;0.476;-0.333;-0.023;-0.412;0.218;-0.72;0.53;1.191;-0.214;0.018;0.929;-0.353;-0.326;0.409;-0.628;-0.738;0.113;0.024;-0.145;-0.192;-0.654 0.939;0.965;0.948;0.966;0.919;0.943;0.958;0.971;0.953;0.874;0.955;0.912;0.921;0.976;0.969;0.967;0.925;0.928;0.967;0.903;0.971;0.963;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.18;49.67;52.77;54.34;48.08;51.47;56.07;58.45;55.32;51.93;48.39;53.29;50.58;51.12;56.89;53.26;51.13;46.51;43.71;43.5;39.97;40.14;41.99;45.14;45.1;47.04;51.78;48.71;50.58;49.02;38.94;39.28;40.92;44.82;39.78;46.81;42.42;49.28;42.31;44.62;51.26;50.43;43.01;45.61;37.97;41.13;54.18;51.06;53.49;54.37;50.0;54.08;70.86;69.94;71.71;80.04;69.25;63.77;56.2;60.7;53.18;61.67;61.17;62.02;69.55;75.15;70.85;64.32;76.87;71.7;59.02;56.34;57.04;64.73;57.02;49.21;54.0;58.08;57.47;50.82;48.26;60.92;71.98;76.2;75.76;87.59;95.99;83.83;48.84;45.21;53.26;49.36;48.39;52.65;54.75;51.99;47.88;54.52;51.96;39.97;40.06;40.5;37.45;47.95;50.57;45.26;44.53;52.36;60.46;48.68;54.7;48.47;51.22;53.81;49.55;52.37;45.42;39.81;38.13;44.56;51.22;40.5;42.56;44.41;46.19;54.3;49.21;44.87;48.36;47.89;48.95;49.7;53.37;54.95;54.63;51.41;57.0;51.4;48.09;63.36;69.99;65.84;67.76;75.41;77.57;64.15;83.66;59.07;57.42;54.85;65.5;55.43;55.47;56.34;52.34;64.39;70.47;84.26;83.79;89.56;89.89;91.71;49.7;49.88;52.85;46.21;53.68;64.92;42.99;73.89;44.51;44.86;43.41;40.1;41.99;51.89;48.8;50.46;51.87;50.63;58.0;37.7;36.62;39.55;41.69;35.55;34.21;37.41;38.3;34.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3P8F_A:GLU.11-.;3P8F_A:PRO.13-.;3P8F_A:TRP.14-.;3P8F_A:LEU.31-.;3P8F_A:ILE.32-.;3P8F_A:SER.33-.;3P8F_A:TYR.109-.;3P8F_A:SER.110-.;3P8F_A:VAL.113-.;3P8F_A:ARG.114-.;3P8F_A:PRO.115-.;3P8F_A:ILE.116-.;3P8F_A:CYS.117-.;3P8F_A:LEU.118-.;3P8F_A:SER.197-.;3P8F_A:VAL.198-.;3P8F_A:GLU.199-.;3P8F_A:ASP.201-.;3P8F_A:GLY.202-.;3P8F_A:ARG.203-.;3P8F_A:ILE.204-.;3P8F_A:PHE.205-.;3P8F_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 111.48;111.02;116.69;116.15;118.19;104.51;98.79;93.75;101.43;80.51;77.54;79.15;79.05;63.1;82.05;79.84;89.86;79.77;82.31;78.05 111.4800033569336;111.0199966430664;116.68999481201172;116.1500015258789;118.18999481201172;104.51000213623047;98.78999328613281;93.75;101.43000030517578;80.51000213623047;77.54000091552734;79.1500015258789;79.05000305175781;63.099998474121094;82.05000305175781;79.84000396728516;89.86000061035156;79.7699966430664;82.31000518798828;78.05000305175781 82.05000305175781;80.51000213623047;83.80999755859375;83.07000350952148;85.92499542236328;75.97999572753906;77.79500198364258;64.5199966430664;63.77000045776367;63.744998931884766;58.08000183105469;54.52000045776367;57.73500061035156;54.61000061035156;54.52000045776367;52.5049991607666;52.64999771118164;53.68000030517578;55.45000076293945;54.68499946594238 False 20.0 20.0 0.0 0.1136302947998046 0.1209745407104492 2.0 0.24 0.19 7.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.81 0.39 2090.0 1.5143937163288077 50.96997130179519 48.59000015258789 2.0 2.0 ? 3P8F True 0.0499999999999999 False True 3P8F_GSH_C 3p8f 2010-10-13 dimeric X-RAY DIFFRACTION HYDROLASE/HYDROLASE INHIBITOR 8.0 2.0 3p8f__1__1.A__1.C 3p8f 1 artifact 10 6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.C A 3 3p8f__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -27.641250000000003;-25.521549999999998;-26.00955 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GLY:B:N;ASP:B:C;GSH:C:SG2;CYS:A:SG False True True 4 10 6 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A_117_116;1.A_204_203;1.A_115_114;1.A_114_113 1.A_14_13;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 14.0 1.06 12.0 2.51 15.0 ['N1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C3,CA3,N3,C2'] ['42', '3406', '3314', '348'] ['52.63', '101.80', '102.74', '64.60'] ['44.45', '53.06', '52.88', '34.73'] ['0.23', '0.13', '0.15', '11.12'] ['4.76', '2.64', '2.93', '0.00'] ['40.70', '8.19', '-172.75', '48.87'] ['CB2,CA2,N2', 'CA3,N3,C2'] ['34', '302'] ['111.28', '122.34'] ['1.43', '1.44'] ['9.43', '0.37'] ['-8.29', '2.41'] ['99.47', '125.81'] ['O31', 'O31', 'C2', 'CD1', 'O2', 'OE1', 'OE1', 'OE1', 'HB13'] ['2.30', '2.60', '2.60', '2.76', '2.30', '1.97', '2.12', '2.12', '1.76'] ['0.49', '0.47', '0.47', '0.49', '0.49', '1.13', '0.81', '0.80', '0.49'] ['17', '20', '20', '18', '17', '0', '2', '3', '16'] yes 0.0 7.0 Pass GSH -139900 83 3P8G__G__GSH 0.931 0.198 26.08 1.0 20.0 1.0 A 1001.0 G 5.0 . True 0.087;0.105;0.102;0.124;0.112;0.08;0.092;0.078;0.085;0.113;0.095;0.124;0.101;0.098;0.113;0.093;0.095;0.094;0.097;0.088;0.11;0.104;0.115 -0.312;0.656;1.199;1.475;1.218;0.031;0.726;-0.01;0.272;0.361;0.418;1.655;1.277;0.617;0.722;0.536;-0.179;0.119;0.553;-0.122;1.145;1.079;0.404 0.966;0.984;0.978;0.97;0.964;0.981;0.966;0.972;0.977;0.956;0.973;0.962;0.972;0.98;0.986;0.98;0.971;0.964;0.973;0.963;0.965;0.978;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.86;14.84;12.33;13.27;15.21;15.58;15.19;14.1;22.17;10.87;10.88;9.63;10.41;11.83;11.38;11.75;9.95;10.23;9.47;10.08;9.72;9.84;10.49;9.9;11.11;11.29;11.74;12.44;12.36;13.78;9.21;9.31;9.46;10.31;10.0;10.94;12.28;13.13;9.82;10.29;11.43;11.51;10.92;11.13;12.42;11.86;11.25;11.9;11.87;12.64;12.48;13.93;15.3;14.98;14.39;17.09;15.46;14.65;17.36;15.21;15.51;15.62;14.62;15.81;14.25;14.94;15.25;15.97;16.09;15.78;11.83;11.51;11.14;12.3;11.75;13.53;12.66;11.18;11.34;10.57;11.47;12.55;13.16;14.82;16.65;19.93;20.78;25.64;10.22;11.25;10.04;11.24;11.58;13.29;12.64;10.46;10.56;9.97;12.31;10.09;10.03;12.02;11.14;10.67;11.39;10.49;11.22;11.98;15.11;11.49;11.96;11.65;12.21;12.43;14.9;18.97;19.74;10.23;10.08;9.46;10.58;11.15;11.63;10.35;10.14;10.1;11.24;12.31;13.95;13.1;10.6;11.38;11.32;11.73;11.6;12.14;12.41;17.06;12.6;12.01;13.53;12.8;13.76;14.86;16.48;20.81;15.56;11.8;13.51;12.86;13.42;11.75;11.73;10.99;11.8;13.36;16.35;19.35;17.55;17.6;18.92;17.12;11.7;11.86;9.97;11.06;12.66;19.03;12.55;22.89;9.71;9.99;9.68;10.39;10.85;10.36;11.78;11.24;13.25;11.46;13.41;9.21;9.27;10.06;11.83;10.94;10.22;10.54;11.35;11.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3P8G_A:GLU.11-.;3P8G_A:PRO.13-.;3P8G_A:TRP.14-.;3P8G_A:LEU.31-.;3P8G_A:ILE.32-.;3P8G_A:SER.33-.;3P8G_A:TYR.109-.;3P8G_A:SER.110-.;3P8G_A:VAL.113-.;3P8G_A:ARG.114-.;3P8G_A:PRO.115-.;3P8G_A:ILE.116-.;3P8G_A:CYS.117-.;3P8G_A:LEU.118-.;3P8G_A:SER.197-.;3P8G_A:VAL.198-.;3P8G_A:GLU.199-.;3P8G_A:ASP.201-.;3P8G_A:GLY.202-.;3P8G_A:ARG.203-.;3P8G_A:ILE.204-.;3P8G_A:PHE.205-.;3P8G_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False G . 5.0 20.0 20.0 0.0 False 44.86;43.03;45.18;44.97;49.16;36.86;27.32;23.36;22.27;19.43;16.27;15.07;17.18;16.93;20.78;13.84;15.26;16.08;16.9;16.78 44.86000061035156;43.029998779296875;45.18000030517578;44.970001220703125;49.15999984741211;36.86000061035156;27.31999969482422;23.35999870300293;22.270000457763672;19.43000030517578;16.270000457763672;15.069999694824219;17.18000030517578;16.93000030517578;20.780000686645508;13.84000015258789;15.260000228881836;16.079999923706055;16.899999618530273;16.780000686645508 22.059999465942383;20.355000495910645;20.780000686645508;22.270000457763672;20.355000495910645;17.18000030517578;17.18000030517578;16.175000190734863;15.620000839233398;16.270000457763672;14.230000495910645;13.160000801086426;13.599999904632568;12.90000057220459;13.289999961853027;12.550000190734863;12.3100004196167;13.010000705718994;13.289999961853027;12.980000495910645 False 20.0 20.0 0.0 0.1259419918060302 0.9201068878173828 1.2 0.1774 0.1428 8.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.59 4.56 2293.0 1.466481072597934 16.102029587682146 13.56999969482422 1.2 1.2 ? 3P8G True 0.0345999999999999 False True 3P8G_GSH_G 3p8g 2010-10-13 monomeric X-RAY DIFFRACTION HYDROLASE 8.0 1.2 3p8g__1__1.A__1.G 3p8g 1 artifact 12 8 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.G A 5 3p8g__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.028450000000001;28.495799999999996;2.8207999999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 12 8 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_203_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_203_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.K A 6 1.A_203_202;1.A_115_114;1.A_117_116;1.A_204_203;1.A_114_113 1.A_13_12;1.A_14_13;1.A_109_108;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 14.0 2.55 18.0 1.26 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1'] ['55', '677', '367'] ['99.56', '108.13', '64.19'] ['43.57', '41.19', '35.49'] ['4.27', '0.95', '0.95'] ['3.64', '4.28', '3.27'] ['139.43', '-40.01', '154.63'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['7.58', '3.87', '4.93'] ['1.38', '1.57', '1.33'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1'] ['93', '639', '7200', '29'] ['110.30', '113.38', '124.09', '113.84'] ['2.38', '3.41', '2.27', '2.33'] ['0.08', '0.04', '0.00', '0.94'] ['2.07', '2.50', '-2.44', '2.35'] ['115.22', '121.89', '118.56', '119.32'] Pass GSH -141062 97 4IVF__R__GSH 0.968 0.124 23.59 1.0 20.0 1.0 E 302.0 R 2.0 . True 0.073;0.066;0.117;0.15;0.192;0.126;0.189;0.074;0.114;0.101;0.091;0.086;0.137;0.137;0.138;0.174;0.175;0.205;0.242;0.213;0.194;0.172;0.195;0.197;0.166;0.16;0.134;0.122;0.096;0.107;0.074;0.08;0.059;0.076;0.14;0.081;0.276;0.259;0.193;0.193;0.218;0.067;0.108;0.108;0.099;0.124;0.121;0.118 -1.023;-1.101;-0.299;0.33;0.761;-0.047;0.16;-1.324;-0.443;-0.58;-1.148;-0.693;-0.368;-0.155;0.126;0.243;0.721;0.691;1.921;1.468;0.316;0.452;1.068;1.131;0.386;0.04;0.082;-0.509;-0.614;-0.551;-1.039;-1.062;-1.272;-0.97;0.226;-1.043;2.56;2.286;0.303;1.063;1.356;-1.289;-0.784;-0.488;-0.699;-0.555;nan;nan 0.974;0.977;0.973;0.985;0.981;0.98;0.984;0.97;0.952;0.953;0.962;0.98;0.976;0.978;0.979;0.977;0.987;0.974;0.988;0.98;0.965;0.986;0.976;0.978;0.969;0.975;0.985;0.976;0.967;0.979;0.982;0.98;0.988;0.971;0.98;0.963;0.971;0.971;0.954;0.971;0.971;0.983;0.969;0.974;0.974;0.968;0.928;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.04;14.77;9.36;19.94;9.69;17.03;11.91;14.92;11.13;11.45;22.91;23.06;9.56;9.61;10.92;15.53;12.74;9.9;18.78;13.11;9.09;16.38;18.23;9.61;10.67;12.95;7.94;8.56;11.84;13.75;9.11;9.68;15.51;10.63;15.73;10.96;17.79;14.27;15.22;14.74;13.0;14.8;12.8;14.81;7.24;7.82;8.61;21.15;18.89;22.86;26.56;16.14;22.79;26.59;18.49;29.01;32.62;24.04;19.36;36.08;45.31;54.51;41.7;12.43;11.52;12.03;16.68;10.62;11.14;10.2;13.15;13.84;17.14;21.46;17.83;14.04;18.53;17.11;11.94;17.17;14.76;19.56;13.37;8.98;8.63;8.57;11.9;11.25;15.53;16.2;19.01;16.58;16.94;11.19;12.83;7.33;10.85;10.22;13.42;8.08;8.25;12.64;6.48;11.25;10.59;6.5;11.86;12.56;13.42;6.2;11.93;13.34;13.04;11.85;10.31;14.61;14.76;10.4;12.78;12.27;11.76;10.26;9.55;10.59;11.93;9.39;9.97;10.29;13.83;9.23;10.41;15.08;10.91;15.2;12.31;8.89;9.09;12.63;15.36;9.18;13.06;14.08;9.84;13.31;10.78;10.44;17.08;17.62;15.61;13.37;22.17;34.37;34.19;36.28;26.5;15.27;13.06;12.33;14.2;17.2;15.12;18.61;13.24;8.73;19.34;21.86;8.9;13.08;12.95;14.38;10.25;9.69;9.51;9.0;13.62;14.99;19.13;14.99;17.38;25.4;13.43;11.1;13.64;9.43;11.35;12.91;15.48;10.02;10.42;15.33;10.95;9.19;9.41;12.72;10.75;12.72;19.58;16.0;14.78;10.46;16.02;18.9;20.54;19.83;15.69;15.89;13.99;10.78;10.44;12.59;15.46;16.18;11.31;19.4;10.58;13.96;10.54;10.7;18.33;11.45;11.95;16.09;15.79;13.88;13.16;13.55;13.58;11.28;11.7;16.08;12.34;11.83;15.4;17.67;11.88;13.51;12.44;13.31;16.68;17.47;13.95;18.41;13.21;13.45;13.97;18.95;14.64;13.51;9.77;15.54;13.4;10.6;9.72;11.51;14.38;9.38;15.37;19.71;11.74;9.21;9.65;9.46;20.91;24.97;32.21;39.25;21.96;25.1;23.64;21.23;28.49;19.38;25.77;8.72;10.05;15.06;12.41;13.07;14.01;13.66;12.99;10.89;15.12;24.3;8.53;11.31;16.09;18.89;19.69;8.33;21.03;27.69;27.49;22.85;15.58;11.02;12.99;14.33;10.35;10.12;9.93;10.27;15.59;11.42;11.47;9.82;11.6;13.62;10.82;18.29;19.24;15.65;14.95;16.82;19.57;15.45;16.34;17.25;15.9;19.79;15.86;18.88;18.32;18.69;11.82;12.95;12.3;12.61;12.17;11.88;12.03;11.59;12.54;18.04;24.53;11.76;12.35;12.25;13.44;15.25;14.5;19.63;16.58;13.94;13.8;10.61;13.0;13.4;10.36;26.33;25.08;28.04;11.23;14.6;10.35;10.45;10.54;10.45;12.32;14.03;16.49;9.41;8.8;41.58;38.01;37.55;46.59;52.7;53.59;49.29;45.86;37.97;52.9;54.35;56.42;54.83;19.75;18.43;17.69;9.96;5.71;10.83;6.22;7.31;12.97;3.79;10.65;13.25;11.75;13.38;20.97;11.88;18.36;22.31;28.48;16.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;8;6;10;8;9;13;12;13;9;12;13;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;7;5;9;7;8;12;11;12;8;11;13;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;7;5;9;7;8;12;11;12;8;11;13;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_E:ALA.13-.;4IVF_E:PRO.14-.;4IVF_E:THR.15-.;4IVF_E:PRO.16-.;4IVF_E:ASN.17-.;4IVF_E:GLY.18-.;4IVF_E:LYS.20-.;4IVF_E:LEU.39-.;4IVF_E:ASN.42-.;4IVF_E:THR.44-.;4IVF_E:LYS.45-.;4IVF_E:GLY.56-.;4IVF_E:ARG.57-.;4IVF_E:ILE.58-.;4IVF_E:PRO.59-.;4IVF_E:GLN.77-.;4IVF_E:THR.78-.;4IVF_E:GLN.114-.;4IVF_E:VAL.115-.;4IVF_E:ALA.116-.;4IVF_E:GLU.117-.;4IVF_E:ASN.118-.;4IVF_E:GLY.119-.;4IVF_E:PRO.120-.;4IVF_E:ILE.121-.;4IVF_E:GLN.122-.;4IVF_E:GLY.123-.;4IVF_E:GLN.124-.;4IVF_E:ALA.125-.;4IVF_E:ASN.126-.;4IVF_E:HIS.127-.;4IVF_E:PHE.128-.;4IVF_E:ALA.131-.;4IVF_E:ALA.132-.;4IVF_E:TRP.184-.;4IVF_E:PHE.230-.;4IVF_H:VAL.115-.;4IVF_H:ALA.116-.;4IVF_H:GLU.117-.;4IVF_H:PRO.120-.;4IVF_H:ILE.121-.;4IVF_H:TYR.138-.;4IVF_H:ARG.142-.;4IVF_H:TYR.143-.;4IVF_H:ASP.146-.;4IVF_H:ARG.149-.;4IVF_Q:CIT..-.;4IVF_S:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 20.0 20.0 0.0 False 22.22;26.29;33.57;36.18;35.08;21.71;18.85;17.9;16.77;14.84;18.51;19.38;21.37;14.79;30.94;16.2;22.96;27.36;25.19;31.77 22.220001220703125;26.290000915527344;33.56999969482422;36.18000030517578;35.08000183105469;21.71000099182129;18.849998474121094;17.899999618530273;16.770000457763672;14.84000015258789;18.510000228881836;19.3799991607666;21.369998931884766;14.789999961853027;30.940000534057617;16.200000762939453;22.959999084472656;27.35999870300293;25.190000534057617;31.770000457763672 16.940000534057617;16.855000495910645;17.420000076293945;16.549999237060547;18.31999969482422;18.679999351501465;18.510000228881836;18.344999313354492;18.1299991607666;17.899999618530273;16.200000762939453;15.510000228881836;15.369999885559082;15.369999885559082;15.9350004196167;14.380000114440918;14.380000114440918;13.25;13.0600004196167;13.079999923706055 False 20.0 20.0 0.0 0.6186313629150391 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_R 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__4__1.E_1.H__1.Q_1.R_1.S 4ivf 4 artifact 64 36 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.Q;1.R;1.S E;E;E 3;2;2 4ivf__4__1.R 1 R GSH SMALLMOLECULE cofactor 11 26.54715;39.25635;21.756 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 1.E_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.E_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.E_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.E_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_127_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.E_127_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.E_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.H_142_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.Q;1.GA;1.S;1.DA E;H;E;E 3;4;2;4 1.H_142_137;1.H_116_111;1.E_127_122;1.E_57_52;1.E_17_12 1.E_15_10;1.E_16_11;1.E_17_12;1.E_20_15;1.E_39_34;1.E_57_52;1.E_115_110;1.E_119_114;1.E_120_115;1.E_121_116;1.E_122_117;1.E_123_118;1.E_124_119;1.E_126_121;1.E_127_122;1.E_184_179;1.H_116_111;1.H_117_112;1.H_142_137;1.H_146_141 15.0 2.69 18.0 1.61 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.01'] ['7.66', '-4.76', '5.53', '-2.38'] ['1.50', '1.47', '1.45', '1.76'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['639', '7200', '471', '1899', '34'] ['113.38', '124.09', '115.83', '122.95', '114.19'] ['3.41', '2.27', '1.73', '1.69', '1.12'] ['0.06', '0.00', '0.11', '0.12', '1.46'] ['2.16', '-2.41', '2.22', '-2.78', '-4.06'] ['120.75', '118.61', '119.68', '118.25', '109.63'] Fail GSH -141063 98 4IVF__S__GSH 0.967 0.118 14.01 1.0 20.0 1.0 E 303.0 S 2.0 . True 0.092;0.073;0.066;0.117;0.15;0.192;0.126;0.108;0.189;0.134;0.086;0.093;0.074;0.111;0.12;0.114;0.153;0.101;0.091;0.083;0.109;0.107;0.086;0.137;0.137;0.138;0.065;0.115;0.174;0.175;0.225;0.162;0.167;0.166;0.205;0.242;0.213;0.195;0.197;0.134;0.14;0.16;0.284;0.176;0.189;0.276;0.259;0.193;0.099;0.124;0.121;0.124 -0.738;-1.023;-1.101;-0.299;0.33;0.761;-0.047;-0.488;0.16;-0.211;-0.949;-0.788;-1.324;-0.393;-0.761;-0.443;-0.226;-0.58;-1.148;-1.006;-0.52;-0.551;-0.693;-0.368;-0.155;0.126;-1.213;-0.327;0.243;0.721;1.553;0.56;0.405;0.37;0.691;1.921;1.468;1.068;1.131;0.082;0.226;-0.134;2.588;0.749;0.46;2.56;2.286;0.303;-0.699;-0.555;nan;nan 0.979;0.974;0.977;0.973;0.985;0.981;0.98;0.984;0.984;0.974;0.978;0.955;0.97;0.973;0.965;0.952;0.927;0.953;0.962;0.975;0.977;0.972;0.98;0.976;0.978;0.979;0.984;0.97;0.977;0.987;0.977;0.988;0.982;0.98;0.974;0.988;0.98;0.976;0.978;0.985;0.98;0.969;0.974;0.967;0.98;0.971;0.971;0.954;0.974;0.968;0.928;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.17;14.02;15.7;9.33;9.73;11.1;8.34;12.04;14.77;9.36;19.94;9.69;17.03;11.91;14.92;11.13;11.45;22.91;23.06;9.56;9.61;10.92;15.53;12.74;9.9;18.78;13.11;9.09;16.38;18.23;9.61;10.67;12.95;7.94;8.56;11.84;13.75;9.11;9.68;15.51;10.63;15.73;10.96;17.79;14.27;7.61;9.26;14.95;9.02;8.64;14.13;13.04;9.92;12.55;10.64;13.64;12.77;15.22;14.74;13.0;14.8;12.8;14.81;7.24;7.82;8.61;13.99;11.12;15.52;9.8;10.01;7.7;5.87;5.71;16.86;20.51;18.14;19.61;16.16;20.53;20.59;22.52;21.43;23.83;23.41;18.68;23.05;18.74;20.05;27.3;37.1;39.79;40.36;21.15;18.89;22.86;26.56;16.14;22.79;26.59;18.49;21.38;25.34;27.46;32.23;26.18;24.85;29.19;26.95;25.38;21.96;28.61;34.24;39.04;45.88;48.53;29.01;32.62;24.04;19.36;36.08;45.31;54.51;41.7;26.1;27.62;26.8;13.35;29.09;39.0;48.09;42.04;55.3;12.43;11.52;12.03;16.68;10.62;11.14;10.2;13.15;13.84;17.14;21.46;17.83;14.04;18.53;17.11;11.94;13.4;12.67;15.2;10.72;14.36;10.44;14.46;10.0;12.55;9.08;13.62;14.94;13.85;14.47;10.02;8.37;14.73;15.49;7.64;9.95;12.58;18.31;18.45;10.39;15.32;13.07;10.1;17.17;14.76;19.56;13.37;8.98;8.63;8.57;11.9;11.25;15.53;16.2;19.01;16.58;16.94;11.19;12.83;7.33;10.85;10.22;13.42;8.08;8.25;12.64;6.48;11.25;10.59;6.5;11.86;12.56;13.42;12.64;11.69;15.82;14.22;9.8;14.95;7.18;12.27;9.86;16.14;6.26;8.47;13.35;6.2;11.93;13.34;13.04;11.85;10.31;14.61;14.76;10.4;12.78;12.27;11.76;10.26;9.55;10.59;11.93;12.78;15.08;21.17;22.19;19.21;14.33;6.23;8.71;6.7;7.81;13.52;12.03;10.55;10.43;5.97;5.53;5.53;11.38;8.81;11.93;9.42;8.42;11.48;11.58;10.98;9.39;9.97;10.29;13.83;9.23;10.41;15.08;10.91;15.2;12.31;8.89;9.09;12.63;15.36;9.18;13.06;14.08;9.84;13.31;10.78;10.44;8.73;19.34;21.86;8.9;13.08;12.95;14.38;10.25;9.69;9.51;9.0;9.19;9.41;12.72;10.75;9.77;15.54;13.4;10.6;9.72;11.51;14.38;9.38;15.37;19.71;11.74;9.21;9.65;9.46;8.09;9.69;8.42;10.69;8.14;19.32;20.0;19.06;17.27;13.25;16.36;13.59;8.36;14.56;22.78;13.79;21.97;12.69;10.75;8.47;7.91;10.85;11.87;14.16;10.08;16.79;14.54;13.94;8.01;10.73;13.89;14.23;12.13;9.28;15.89;19.1;16.85;8.72;10.05;15.06;12.41;13.07;14.01;13.66;12.99;10.89;15.12;24.3;8.53;11.31;16.09;18.89;19.69;8.33;21.03;27.69;27.49;22.85;13.8;10.61;13.0;13.4;10.36;26.33;25.08;28.04;11.23;14.6;10.35;10.45;10.54;10.45;12.32;14.03;16.49;9.41;8.8;41.58;38.01;37.55;46.59;52.7;53.59;49.29;45.86;37.97;52.9;54.35;56.42;54.83;22.22;26.29;33.57;36.18;35.08;21.71;18.85;17.9;16.77;14.84;18.51;19.38;21.37;14.79;30.94;16.2;22.96;27.36;25.19;31.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;8;8;8;9;5;13;10;9;12;9;9;7;10;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;15;10;9;12;10;8;6;10;9;12;13;20 7;5;7;7;7;8;4;12;9;8;11;8;8;6;9;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;9;8;11;9;7;5;9;8;11;13;20 7;5;7;7;7;8;4;12;9;8;11;8;8;6;9;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;9;8;11;9;7;5;9;8;11;13;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_E:THR.12-.;4IVF_E:ALA.13-.;4IVF_E:PRO.14-.;4IVF_E:THR.15-.;4IVF_E:PRO.16-.;4IVF_E:ASN.17-.;4IVF_E:GLY.18-.;4IVF_E:TYR.19-.;4IVF_E:LYS.20-.;4IVF_E:ILE.21-.;4IVF_E:PHE.37-.;4IVF_E:ASP.38-.;4IVF_E:LEU.39-.;4IVF_E:SER.40-.;4IVF_E:LYS.41-.;4IVF_E:ASN.42-.;4IVF_E:GLU.43-.;4IVF_E:THR.44-.;4IVF_E:LYS.45-.;4IVF_E:PHE.49-.;4IVF_E:ASN.53-.;4IVF_E:ASN.55-.;4IVF_E:GLY.56-.;4IVF_E:ARG.57-.;4IVF_E:ILE.58-.;4IVF_E:PRO.59-.;4IVF_E:THR.60-.;4IVF_E:SER.76-.;4IVF_E:GLN.77-.;4IVF_E:THR.78-.;4IVF_E:GLY.79-.;4IVF_E:ALA.80-.;4IVF_E:ILE.81-.;4IVF_E:LEU.82-.;4IVF_E:GLN.114-.;4IVF_E:VAL.115-.;4IVF_E:ALA.116-.;4IVF_E:GLY.119-.;4IVF_E:PRO.120-.;4IVF_E:GLY.123-.;4IVF_E:TRP.184-.;4IVF_H:GLU.109-.;4IVF_H:ILE.112-.;4IVF_H:PHE.113-.;4IVF_H:GLN.114-.;4IVF_H:VAL.115-.;4IVF_H:ALA.116-.;4IVF_H:GLU.117-.;4IVF_H:ASP.146-.;4IVF_H:ARG.149-.;4IVF_Q:CIT..-.;4IVF_R:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 20.0 20.0 0.0 False 19.75;18.43;17.69;9.96;5.71;10.83;6.22;7.31;12.97;3.79;10.65;13.25;11.75;13.38;20.97;11.88;18.36;22.31;28.48;16.55 19.75;18.43000030517578;17.690000534057617;9.960000038146973;5.710000038146973;10.829999923706055;6.21999979019165;7.310000419616699;12.969999313354492;3.7899999618530273;10.65000057220459;13.25;11.75;13.380000114440918;20.969999313354492;11.880000114440918;18.35999870300293;22.309999465942383;28.479999542236328;16.549999237060547 12.660000324249268;11.91499948501587;11.899999618530273;11.899999618530273;12.660000324249268;12.779999732971191;12.829999923706055;13.380000114440918;14.775000095367432;13.369999885559082;14.815000057220459;14.789999961853027;13.420000076293945;13.420000076293945;13.420000076293945;16.200000762939453;16.855000495910645;16.940000534057617;17.829999923706055;16.855000495910645 False 20.0 20.0 0.0 0.6682174205780029 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_S 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__4__1.E_1.H__1.Q_1.R_1.S 4ivf 4 artifact 64 36 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.Q;1.R;1.S E;E;E 3;2;2 4ivf__4__1.S 1 S GSH SMALLMOLECULE cofactor 11 29.17629999999999;37.502050000000004;25.662799999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 18 1.E_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_17_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_44_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_117_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.DA;1.R E;E 4;2 1.E_42_37;1.E_44_39;1.E_58_53;1.E_45_40;1.E_20_15;1.E_79_74;1.E_77_72;1.E_78_73;1.E_57_52;1.E_17_12;1.H_117_112 1.E_13_8;1.E_15_10;1.E_16_11;1.E_17_12;1.E_18_13;1.E_20_15;1.E_39_34;1.E_42_37;1.E_44_39;1.E_45_40;1.E_55_50;1.E_56_51;1.E_57_52;1.E_58_53;1.E_59_54;1.E_76_71;1.E_77_72;1.E_78_73;1.E_79_74;1.E_81_76;1.E_115_110;1.E_184_179;1.H_112_107;1.H_116_111;1.H_117_112;1.H_149_144 15.0 2.51 18.0 1.47 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.02', '0.00'] ['7.11', '-4.37', '5.40'] ['1.49', '1.48', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['471', '1899', '3342', '366', '303'] ['115.83', '122.95', '111.16', '116.54', '112.74'] ['1.73', '1.69', '2.72', '2.02', '3.47'] ['0.13', '0.02', '0.01', '0.10', '0.09'] ['2.21', '-3.40', '-2.03', '2.04', '2.27'] ['119.66', '117.21', '105.64', '120.67', '120.64'] Fail GSH -141064 99 4IVF__I__GSH 0.912 0.133 28.14 1.0 20.0 1.0 A 301.0 I 2.0 . True 0.104;0.069;0.095;0.103;0.156;0.09;0.155;0.141;0.148;0.082;0.111;0.099;0.12;0.096;0.177;0.175;0.206;0.275;0.198;0.208;0.171;0.176;0.177;0.14;0.115;0.108;0.099;0.092;0.089;0.083;0.068;0.15;0.135;0.12;0.094;0.26;0.22;0.152;0.182;0.111;0.099;0.076;0.074;0.082;0.093;0.115 -0.472;-1.049;-0.685;-0.47;0.205;-0.628;-0.294;-0.09;0.082;-0.914;-0.881;-0.483;-0.612;-0.92;0.286;0.721;0.705;2.541;1.201;0.501;0.437;0.761;0.79;-0.099;-0.61;-0.338;-0.841;-0.685;-0.829;-0.892;-1.289;0.347;0.08;-0.185;-0.986;2.259;1.593;-0.239;0.876;-0.64;-0.664;-1.244;-1.152;-0.952;-1.0;nan 0.963;0.973;0.981;0.974;0.978;0.992;0.968;0.952;0.974;0.985;0.941;0.965;0.95;0.982;0.977;0.962;0.98;0.983;0.978;0.978;0.985;0.977;0.964;0.97;0.978;0.968;0.974;0.958;0.972;0.981;0.985;0.97;0.961;0.975;0.948;0.981;0.98;0.942;0.955;0.986;0.978;0.98;0.982;0.978;0.97;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.67;20.11;18.31;16.14;16.43;18.06;19.18;20.11;18.55;17.15;18.97;17.01;13.4;17.96;15.27;19.38;13.54;14.85;19.13;16.67;12.55;16.81;14.68;17.47;15.91;17.55;15.74;12.69;15.7;19.66;11.98;16.15;16.67;20.11;13.73;13.13;16.88;16.94;10.49;16.86;15.4;12.82;10.31;10.8;10.88;11.61;15.3;28.87;29.27;27.69;24.39;27.68;29.35;32.61;25.27;27.21;20.63;18.81;23.38;38.71;48.23;53.97;51.06;14.34;16.31;19.69;12.78;21.12;14.32;20.65;14.91;17.8;16.86;28.13;18.4;23.9;17.91;20.42;19.3;10.58;10.88;15.03;11.01;19.03;15.94;9.9;11.66;15.34;20.4;16.14;20.61;20.05;16.22;13.06;13.66;12.95;14.74;13.6;16.09;14.39;11.31;10.49;9.05;10.76;11.68;16.48;8.51;15.32;18.91;21.27;8.11;12.63;14.06;8.66;9.01;14.56;16.02;8.67;9.71;16.71;12.25;9.88;14.09;13.28;20.23;15.88;10.66;11.91;13.0;14.33;13.81;18.27;11.4;13.16;17.0;17.02;10.74;11.3;14.28;15.54;12.04;19.87;14.69;18.3;27.93;33.24;34.41;29.31;13.16;12.34;13.66;11.45;11.09;15.45;20.61;11.76;14.74;14.6;11.39;13.52;9.43;9.4;20.03;14.1;10.39;11.13;11.17;19.14;8.4;16.57;16.29;11.18;12.1;10.78;10.45;12.73;9.95;16.58;12.98;8.78;11.27;10.68;10.76;11.88;8.19;8.69;8.65;13.44;20.08;20.57;17.42;14.66;18.3;11.68;17.75;21.06;21.51;17.0;19.98;19.02;19.12;9.16;9.6;14.61;15.27;16.22;13.32;21.5;31.11;27.9;16.35;15.99;12.15;13.55;13.78;15.96;15.64;14.02;20.17;18.21;21.0;16.54;17.17;20.69;12.98;15.73;13.11;10.88;13.42;13.58;16.23;26.84;28.27;24.08;28.06;23.55;25.08;27.3;27.72;26.13;24.36;10.31;15.26;17.89;20.02;11.47;17.87;10.22;11.03;10.98;11.56;18.5;13.56;17.42;15.79;18.84;20.91;16.18;15.99;20.28;29.63;37.52;40.76;44.34;49.98;31.08;12.99;12.53;11.7;18.75;12.46;12.72;10.86;17.29;13.61;13.25;13.61;15.69;12.48;15.67;18.45;18.37;14.68;24.74;23.43;21.62;23.11;9.92;16.71;13.9;12.65;15.5;12.66;8.29;12.03;8.25;9.03;8.52;14.87;10.24;12.37;11.13;21.26;22.94;18.54;13.9;22.66;24.69;29.91;24.49;28.94;28.57;26.75;22.44;13.33;17.9;20.56;17.82;11.36;11.08;13.94;18.55;17.52;15.17;17.63;20.1;23.3;17.36;18.71;9.49;9.58;12.99;9.99;9.65;10.23;10.08;14.17;21.92;15.81;9.47;10.65;23.87;31.3;31.62;32.98;16.99;21.1;21.34;19.54;18.96;18.14;16.66;14.33;14.93;13.7;13.64;17.07;18.01;19.73;18.83;20.1;14.19;12.86;16.12;14.64;12.15;15.8;16.16;17.08;17.72;25.46;15.78;20.83;29.93;27.28;25.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;10;9;9;8;10;5;12;9;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;8;6;10;8;9;13;12;13;9;12;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;7;5;9;7;8;12;11;12;8;11;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;7;5;9;7;8;12;11;12;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_A:ALA.13-.;4IVF_A:PRO.14-.;4IVF_A:THR.15-.;4IVF_A:PRO.16-.;4IVF_A:ASN.17-.;4IVF_A:GLY.18-.;4IVF_A:LYS.20-.;4IVF_A:LEU.39-.;4IVF_A:ASN.42-.;4IVF_A:THR.44-.;4IVF_A:LYS.45-.;4IVF_A:GLY.56-.;4IVF_A:ARG.57-.;4IVF_A:ILE.58-.;4IVF_A:GLN.77-.;4IVF_A:THR.78-.;4IVF_A:GLN.114-.;4IVF_A:VAL.115-.;4IVF_A:ALA.116-.;4IVF_A:GLU.117-.;4IVF_A:ASN.118-.;4IVF_A:GLY.119-.;4IVF_A:PRO.120-.;4IVF_A:ILE.121-.;4IVF_A:GLN.122-.;4IVF_A:GLY.123-.;4IVF_A:GLN.124-.;4IVF_A:ALA.125-.;4IVF_A:ASN.126-.;4IVF_A:HIS.127-.;4IVF_A:PHE.128-.;4IVF_A:ALA.131-.;4IVF_A:ALA.132-.;4IVF_A:TRP.184-.;4IVF_A:ARG.187-.;4IVF_F:VAL.115-.;4IVF_F:ALA.116-.;4IVF_F:GLU.117-.;4IVF_F:PRO.120-.;4IVF_F:ILE.121-.;4IVF_F:TYR.138-.;4IVF_F:ARG.142-.;4IVF_F:TYR.143-.;4IVF_F:ASP.146-.;4IVF_F:ARG.149-.;4IVF_J:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 35.28;35.73;40.0;30.25;47.84;27.02;24.85;21.49;20.88;18.93;17.6;19.67;19.08;17.44;37.96;21.68;30.16;32.72;31.81;32.36 35.28000259399414;35.72999954223633;40.0;30.25;47.84000015258789;27.020000457763672;24.849998474121094;21.489999771118164;20.8799991607666;18.93000030517578;17.600000381469727;19.670000076293945;19.079999923706055;17.440000534057617;37.96000289916992;21.68000030517578;30.15999984741211;32.720001220703125;31.809999465942383;32.36000061035156 20.109999656677246;20.109999656677246;20.170000076293945;20.02999973297119;20.72000026702881;20.610000610351562;20.125;20.010000228881836;20.079999923706055;18.320000648498535;17.549999237060547;17.574999809265137;16.670000076293945;17.25;17.660000801086426;17.420000076293945;16.145000457763672;15.539999961853027;15.539999961853027;15.400000095367432 False 20.0 20.0 0.0 0.6318964958190918 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_I 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__1__1.A_1.F__1.I_1.J 4ivf 1 artifact 46 24 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.I;1.J A;A 2;2 4ivf__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 9.967200000000002;93.9314;85.8278 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 21 7 1.F_116_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_142_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.J;1.EA;1.Z A;F;A 2;4;4 1.A_124_119;1.A_127_122;1.A_57_52;1.A_17_12;1.F_142_137;1.F_116_111 1.A_15_10;1.A_16_11;1.A_17_12;1.A_20_15;1.A_39_34;1.A_57_52;1.A_115_110;1.A_119_114;1.A_120_115;1.A_121_116;1.A_122_117;1.A_123_118;1.A_124_119;1.A_126_121;1.A_127_122;1.A_131_126;1.A_184_179;1.F_116_111;1.F_117_112;1.F_142_137;1.F_146_141 15.0 2.81 18.0 1.57 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['47.81', '47.70'] ['36.95', '36.38'] ['1.59', '2.94'] ['3.51', '2.46'] ['41.30', '-139.07'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['7.71', '-6.12', '5.19', '-2.31'] ['1.50', '1.46', '1.44', '1.76'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['366', '1637', '34'] ['116.54', '122.99', '114.19'] ['2.02', '2.15', '1.12'] ['0.02', '0.01', '1.77'] ['2.13', '-2.06', '-4.34'] ['120.84', '118.58', '109.32'] ['HSG'] ['1.63'] ['0.46'] ['28'] Fail GSH -141065 100 4IVF__J__GSH 0.943 0.115 18.78 1.0 20.0 1.0 A 302.0 J 2.0 . True 0.091;0.104;0.069;0.095;0.103;0.156;0.09;0.111;0.155;0.113;0.126;0.142;0.141;0.094;0.162;0.148;0.115;0.082;0.111;0.107;0.085;0.098;0.099;0.12;0.096;0.098;0.1;0.112;0.177;0.175;0.146;0.118;0.14;0.152;0.206;0.275;0.198;0.176;0.177;0.108;0.12;0.094;0.241;0.129;0.183;0.26;0.22;0.152;0.082;0.093;0.133 -0.756;-0.472;-1.049;-0.685;-0.47;0.205;-0.628;-0.43;-0.294;-0.603;-0.194;-0.057;-0.09;-0.674;-0.2;0.082;-0.729;-0.914;-0.881;-0.553;-0.89;-0.69;-0.483;-0.612;-0.92;-0.555;-0.598;-0.377;0.286;0.721;0.276;-0.222;-0.099;0.112;0.705;2.541;1.201;0.761;0.79;-0.338;-0.185;-0.986;1.785;-0.138;0.373;2.259;1.593;-0.239;-0.952;-1.0;nan 0.98;0.963;0.973;0.981;0.974;0.978;0.992;0.968;0.968;0.981;0.937;0.953;0.952;0.957;0.97;0.974;0.964;0.985;0.941;0.972;0.973;0.979;0.965;0.95;0.982;0.983;0.976;0.975;0.977;0.962;0.981;0.983;0.978;0.964;0.98;0.983;0.978;0.977;0.964;0.968;0.975;0.948;0.982;0.978;0.983;0.981;0.98;0.942;0.978;0.97;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.82;22.04;21.24;13.65;16.85;15.17;12.0;12.67;20.11;18.31;16.14;16.43;18.06;19.18;20.11;18.55;17.15;18.97;17.01;13.4;17.96;15.27;19.38;13.54;14.85;19.13;16.67;12.55;16.81;14.68;17.47;15.91;17.55;15.74;12.69;15.7;19.66;11.98;16.15;16.67;20.11;13.73;13.13;16.88;16.94;16.85;19.0;18.1;16.02;11.86;12.58;12.74;15.6;25.01;14.21;20.38;26.06;10.49;16.86;15.4;12.82;10.31;10.8;10.88;11.61;15.3;17.39;9.64;9.91;10.09;16.99;9.48;9.55;9.6;25.47;24.41;30.14;29.42;19.43;18.2;16.09;14.24;21.87;13.37;13.34;32.3;33.11;28.81;20.7;40.03;44.4;39.87;52.49;28.87;29.27;27.69;24.39;27.68;29.35;32.61;25.27;24.72;27.07;27.41;29.13;30.03;33.5;26.59;29.36;27.16;23.76;27.81;33.57;39.98;46.88;48.98;27.21;20.63;18.81;23.38;38.71;48.23;53.97;51.06;18.05;17.03;22.11;16.62;17.61;28.09;34.69;31.57;38.42;14.34;16.31;19.69;12.78;21.12;14.32;20.65;14.91;17.8;16.86;28.13;18.4;23.9;17.91;20.42;19.3;22.62;15.24;11.7;13.36;11.74;14.79;15.33;13.81;17.52;15.11;14.42;15.19;13.34;11.81;23.84;12.51;13.26;10.37;10.17;10.57;13.67;15.35;23.17;17.49;20.51;17.01;17.51;10.58;10.88;15.03;11.01;19.03;15.94;9.9;11.66;15.34;20.4;16.14;20.61;20.05;16.22;13.06;13.66;12.95;14.74;13.6;16.09;14.39;11.31;10.49;21.88;10.18;20.18;16.73;10.23;9.61;9.28;18.17;14.0;12.01;12.36;22.63;11.09;12.32;10.8;11.97;9.55;9.66;10.09;16.11;9.05;10.76;11.68;16.48;8.51;15.32;18.91;21.27;8.11;12.63;14.06;8.66;9.01;14.56;16.02;8.67;8.37;14.35;15.43;12.51;14.46;13.55;10.15;12.46;13.78;10.51;12.82;13.62;12.12;10.45;10.42;11.09;12.36;13.06;15.52;17.45;16.81;22.31;20.89;9.52;15.48;9.71;16.71;12.25;9.88;14.09;13.28;20.23;15.88;10.66;11.91;13.0;14.33;13.81;18.27;11.4;13.16;17.0;17.02;10.74;11.3;14.28;14.74;14.6;11.39;13.52;9.43;9.4;20.03;14.1;10.39;11.13;11.17;8.19;8.69;8.65;13.44;10.31;15.26;17.89;20.02;11.47;17.87;10.22;11.03;10.98;11.56;18.5;13.56;17.42;15.79;18.84;20.91;16.18;15.99;20.28;29.63;37.52;40.76;44.34;49.98;31.08;10.62;9.66;11.05;11.6;20.64;18.88;11.41;26.93;9.73;8.9;8.51;10.21;9.08;12.54;8.97;19.57;9.03;15.66;13.75;9.5;11.99;12.94;14.57;10.31;13.5;20.54;15.28;24.51;12.99;12.53;11.7;18.75;12.46;12.72;10.86;17.29;13.61;13.25;13.61;15.69;12.48;15.67;18.45;18.37;14.68;24.74;23.43;21.62;23.11;21.92;15.81;9.47;10.65;23.87;31.3;31.62;32.98;16.99;21.1;21.34;19.54;18.96;18.14;16.66;14.33;14.93;13.7;13.64;35.28;35.73;40.0;30.25;47.84;27.02;24.85;21.49;20.88;18.93;17.6;19.67;19.08;17.44;37.96;21.68;30.16;32.72;31.81;32.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;8;8;8;9;5;13;10;9;12;9;9;7;10;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;15;12;9;12;10;8;6;10;9;12;20 7;5;7;7;7;8;4;12;9;8;11;8;8;6;9;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;8;11;9;7;5;9;8;11;20 7;5;7;7;7;8;4;12;9;8;11;8;8;6;9;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;8;11;9;7;5;9;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_A:THR.12-.;4IVF_A:ALA.13-.;4IVF_A:PRO.14-.;4IVF_A:THR.15-.;4IVF_A:PRO.16-.;4IVF_A:ASN.17-.;4IVF_A:GLY.18-.;4IVF_A:TYR.19-.;4IVF_A:LYS.20-.;4IVF_A:ILE.21-.;4IVF_A:PHE.37-.;4IVF_A:ASP.38-.;4IVF_A:LEU.39-.;4IVF_A:SER.40-.;4IVF_A:LYS.41-.;4IVF_A:ASN.42-.;4IVF_A:GLU.43-.;4IVF_A:THR.44-.;4IVF_A:LYS.45-.;4IVF_A:PHE.49-.;4IVF_A:ASN.53-.;4IVF_A:ASN.55-.;4IVF_A:GLY.56-.;4IVF_A:ARG.57-.;4IVF_A:ILE.58-.;4IVF_A:PRO.59-.;4IVF_A:THR.60-.;4IVF_A:SER.76-.;4IVF_A:GLN.77-.;4IVF_A:THR.78-.;4IVF_A:GLY.79-.;4IVF_A:ALA.80-.;4IVF_A:ILE.81-.;4IVF_A:LEU.82-.;4IVF_A:GLN.114-.;4IVF_A:VAL.115-.;4IVF_A:ALA.116-.;4IVF_A:GLY.119-.;4IVF_A:PRO.120-.;4IVF_A:GLY.123-.;4IVF_A:TRP.184-.;4IVF_A:ARG.187-.;4IVF_F:ILE.112-.;4IVF_F:PHE.113-.;4IVF_F:GLN.114-.;4IVF_F:VAL.115-.;4IVF_F:ALA.116-.;4IVF_F:GLU.117-.;4IVF_F:ASP.146-.;4IVF_F:ARG.149-.;4IVF_I:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 17.07;18.01;19.73;18.83;20.1;14.19;12.86;16.12;14.64;12.15;15.8;16.16;17.08;17.72;25.46;15.78;20.83;29.93;27.28;25.89 17.06999969482422;18.010000228881836;19.73000144958496;18.829999923706055;20.100000381469727;14.190000534057617;12.860000610351562;16.1200008392334;14.640000343322754;12.15000057220459;15.800000190734863;16.15999984741211;17.079999923706055;17.720001220703125;25.459999084472656;15.779999732971191;20.829999923706055;29.93000030517578;27.280000686645508;25.889999389648438 14.600000381469727;14.62000036239624;14.34000015258789;14.510000228881836;14.260000228881836;15.670000076293945;16.020000457763672;16.770000457763672;17.43000030517578;17.52999973297119;17.984999656677246;19.030000686645508;17.720001220703125;17.77999973297119;16.849998474121094;19.670000076293945;19.670000076293945;19.484999656677246;19.68000030517578;19.494999885559082 False 20.0 20.0 0.0 0.6825032234191895 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_J 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__1__1.A_1.F__1.I_1.J 4ivf 1 artifact 46 24 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.I;1.J A;A 2;2 4ivf__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 6.577800000000001;92.26575;82.49435000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 17 1.A_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_44_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_17_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_20_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.I;1.Z A;A 2;4 1.A_44_39;1.A_58_53;1.A_45_40;1.A_20_15;1.A_79_74;1.A_77_72;1.A_78_73;1.A_57_52;1.A_17_12 1.A_13_8;1.A_15_10;1.A_16_11;1.A_17_12;1.A_18_13;1.A_20_15;1.A_39_34;1.A_42_37;1.A_44_39;1.A_45_40;1.A_55_50;1.A_56_51;1.A_57_52;1.A_58_53;1.A_59_54;1.A_76_71;1.A_77_72;1.A_78_73;1.A_79_74;1.A_115_110;1.A_184_179;1.F_112_107;1.F_116_111;1.F_117_112;1.F_149_144 15.0 2.78 18.0 1.3 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.69'] ['49.85'] ['0.18'] ['4.73'] ['-24.25'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.03', '0.00'] ['7.77', '-5.33', '5.84'] ['1.50', '1.47', '1.46'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.06', '0.00', '0.34', '0.10'] ['2.36', '-2.11', '-2.46', '2.09'] ['121.41', '119.30', '111.43', '120.02'] ['HSG'] ['1.63'] ['0.46'] ['28'] Fail GSH -141066 101 4IVF__T__GSH 0.925 0.131 31.8 1.0 20.0 1.0 F 301.0 T 2.0 . True 0.275;0.198;0.208;0.177;0.14;0.113;0.078;0.074;0.082;0.129;0.069;0.095;0.102;0.124;0.182;0.146;0.206;0.101;0.107;0.066;0.088;0.125;0.12;0.143;0.14;0.203;0.191;0.183;0.26;0.22;0.152;0.164;0.132;0.182;0.111;0.151;0.123;0.105;0.101;0.086;0.081;0.111;0.072;0.08;0.173;0.135;0.097;0.155 2.541;1.201;0.501;0.79;-0.099;-0.391;-1.216;-1.152;-0.952;-0.483;-1.094;-0.606;-0.562;-0.112;0.606;0.276;0.387;-0.827;-0.551;-1.195;-1.188;-0.063;-0.612;-0.043;0.16;0.662;1.002;0.373;2.259;1.593;-0.239;0.329;0.05;0.876;-0.64;-0.09;-0.095;-0.754;-0.525;-0.875;-0.924;-0.477;-1.041;-0.899;0.903;-0.397;-0.943;nan 0.983;0.978;0.978;0.964;0.97;0.973;0.978;0.978;0.985;0.972;0.973;0.97;0.978;0.965;0.966;0.974;0.973;0.958;0.952;0.966;0.978;0.987;0.968;0.95;0.968;0.977;0.983;0.983;0.981;0.98;0.942;0.985;0.974;0.955;0.986;0.971;0.992;0.966;0.978;0.984;0.977;0.94;0.981;0.972;0.968;0.969;0.976;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.91;13.0;14.33;13.81;18.27;11.4;13.16;17.0;17.02;10.74;11.3;14.28;15.54;12.04;19.87;14.69;18.3;27.93;33.24;34.41;29.31;9.43;9.4;20.03;14.1;10.39;11.13;11.17;19.14;8.4;16.57;16.29;11.18;12.1;10.78;10.45;16.42;17.41;21.49;20.3;13.84;15.66;16.56;14.47;13.28;16.68;22.81;21.09;13.99;14.59;15.68;19.48;12.44;14.21;20.67;13.76;13.52;12.22;11.86;12.78;16.71;9.52;14.51;12.19;11.16;10.47;14.39;12.28;10.42;10.37;18.91;14.84;14.87;13.04;12.43;9.6;20.35;22.97;20.88;9.99;10.28;16.17;13.16;10.48;11.04;11.26;12.43;13.58;13.85;10.38;17.6;18.71;21.01;13.93;13.28;19.66;25.17;23.82;20.63;20.44;21.55;15.02;19.71;15.37;17.75;17.2;14.27;18.31;13.24;19.32;17.18;17.76;16.34;16.82;21.65;18.95;19.34;13.44;18.63;13.98;11.95;14.87;14.98;12.4;10.71;13.46;19.73;26.8;14.57;17.62;19.87;18.33;10.73;10.74;10.33;10.34;10.3;16.19;17.44;17.42;19.99;17.33;23.49;30.3;18.07;21.76;25.62;20.77;19.39;35.36;46.28;48.72;49.62;16.66;17.92;19.48;19.44;13.31;13.27;13.13;18.53;18.22;17.28;20.93;16.38;16.72;14.62;14.98;13.13;12.31;12.66;16.34;12.39;14.54;17.79;16.69;13.36;17.79;13.99;12.99;15.04;17.57;14.47;11.11;14.51;10.81;18.7;19.34;14.17;11.58;12.12;14.01;20.76;13.36;13.28;10.88;14.91;12.68;16.0;14.58;13.91;11.65;14.51;16.14;13.9;18.83;25.26;15.04;14.47;13.99;12.03;13.06;14.35;9.5;13.75;9.5;11.99;12.94;14.57;10.31;13.5;20.54;15.28;24.51;12.99;12.53;11.7;18.75;12.46;12.72;10.86;17.29;13.61;13.25;13.61;15.69;12.48;15.67;18.45;18.37;14.68;24.74;23.43;21.62;23.11;12.52;13.19;10.73;11.92;14.68;20.73;22.56;20.56;19.38;19.02;12.59;12.03;9.92;16.71;13.9;12.65;15.5;12.66;8.29;12.03;8.25;9.03;8.52;14.87;10.24;12.37;11.13;8.2;14.38;18.37;8.96;8.43;12.43;15.82;14.25;9.52;15.61;14.92;12.11;12.18;17.19;15.91;13.52;16.39;9.23;13.46;19.73;20.28;12.92;10.56;10.61;9.96;10.46;9.48;16.19;15.25;18.24;14.08;12.85;17.99;22.56;17.37;10.48;19.39;15.33;14.25;10.85;24.73;12.13;19.64;15.11;19.83;15.43;19.92;21.04;19.54;11.27;21.32;11.87;20.12;12.03;10.94;11.6;22.08;18.52;18.83;23.69;15.49;17.74;17.4;20.34;16.48;13.54;10.07;9.62;18.79;14.7;9.0;22.75;8.92;16.82;16.23;15.88;14.53;14.13;16.25;9.07;13.51;17.02;18.25;13.84;23.13;20.93;17.92;22.18;26.37;23.02;27.92;17.47;18.82;20.19;14.16;21.49;20.64;18.54;20.25;22.68;20.88;21.21;19.54;18.72;17.46;14.25;20.22;14.61;12.84;15.01;19.64;9.07;18.91;21.39;17.13;20.73;22.45;21.71;19.11;27.05;25.06;31.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;10;8;9;13;12;13;9;12;6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;12;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;11;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_A:VAL.115-.;4IVF_A:ALA.116-.;4IVF_A:GLU.117-.;4IVF_A:PRO.120-.;4IVF_A:ILE.121-.;4IVF_A:TYR.138-.;4IVF_A:ARG.142-.;4IVF_A:TYR.143-.;4IVF_A:ASP.146-.;4IVF_A:ARG.149-.;4IVF_F:ALA.13-.;4IVF_F:PRO.14-.;4IVF_F:THR.15-.;4IVF_F:PRO.16-.;4IVF_F:ASN.17-.;4IVF_F:GLY.18-.;4IVF_F:LYS.20-.;4IVF_F:LEU.39-.;4IVF_F:ASN.42-.;4IVF_F:THR.44-.;4IVF_F:LYS.45-.;4IVF_F:GLY.56-.;4IVF_F:ARG.57-.;4IVF_F:ILE.58-.;4IVF_F:PRO.59-.;4IVF_F:GLN.77-.;4IVF_F:THR.78-.;4IVF_F:GLN.114-.;4IVF_F:VAL.115-.;4IVF_F:ALA.116-.;4IVF_F:GLU.117-.;4IVF_F:ASN.118-.;4IVF_F:GLY.119-.;4IVF_F:PRO.120-.;4IVF_F:ILE.121-.;4IVF_F:GLN.122-.;4IVF_F:GLY.123-.;4IVF_F:GLN.124-.;4IVF_F:ALA.125-.;4IVF_F:ASN.126-.;4IVF_F:HIS.127-.;4IVF_F:PHE.128-.;4IVF_F:ALA.131-.;4IVF_F:ALA.132-.;4IVF_F:TRP.184-.;4IVF_F:ARG.187-.;4IVF_F:ARG.190-.;4IVF_U:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False T . 2.0 20.0 20.0 0.0 False 37.65;45.55;52.02;51.66;51.17;32.55;24.8;22.5;24.17;22.62;22.61;22.55;23.25;28.19;38.23;21.61;27.23;30.36;22.41;34.89 37.64999771118164;45.54999923706055;52.02000045776367;51.65999984741211;51.16999816894531;32.54999923706055;24.799999237060547;22.5;24.170000076293945;22.6200008392334;22.610000610351562;22.549999237060547;23.25;28.190000534057617;38.22999954223633;21.610000610351562;27.23000144958496;30.35999870300293;22.40999984741211;34.88999938964844 20.8799991607666;20.670000076293945;20.774999618530273;20.349998474121094;20.230000495910645;21.610000610351562;21.030000686645508;21.030000686645508;21.329999923706055;18.90999984741211;18.02999973297119;18.309999465942383;16.71000099182129;18.5;19.21500015258789;17.514999389648438;16.070000648498535;14.994999885559082;15.610000610351562;14.894999980926514 False 20.0 20.0 0.0 0.625643253326416 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_T 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__1__1.A_1.F__1.T_1.U 4ivf 1 artifact 46 21 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.T;1.U F;F 2;2 4ivf__1__1.T 1 T GSH SMALLMOLECULE cofactor 11 20.923650000000002;80.06895;90.24504999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 21 6 1.A_116_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_142_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.F_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_127_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.U;1.EA;1.Z F;F;A 2;4;4 1.F_57_52;1.F_17_12;1.F_127_122;1.A_142_137;1.A_116_111 1.A_116_111;1.A_117_112;1.A_142_137;1.A_146_141;1.F_15_10;1.F_16_11;1.F_17_12;1.F_20_15;1.F_39_34;1.F_57_52;1.F_115_110;1.F_119_114;1.F_120_115;1.F_121_116;1.F_122_117;1.F_123_118;1.F_124_119;1.F_126_121;1.F_127_122;1.F_131_126;1.F_184_179 15.0 2.9 18.0 1.53 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['64.85', '43.65'] ['26.42', '25.66'] ['10.74', '7.11'] ['0.00', '4.26'] ['-147.44', '88.45'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['8.15', '-5.94', '5.54', '-2.50'] ['1.51', '1.46', '1.45', '1.76'] ['O12,C1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '471', '1899', '366', '34'] ['113.38', '115.83', '122.95', '116.54', '114.19'] ['3.41', '1.73', '1.69', '2.02', '1.12'] ['0.01', '0.25', '0.02', '0.06', '0.35'] ['2.11', '2.66', '-2.95', '2.17', '-3.07'] ['120.57', '120.45', '117.97', '120.92', '110.75'] Fail GSH -141067 102 4IVF__U__GSH 0.951 0.155 19.3 1.0 20.0 1.0 F 302.0 U 2.0 . True 0.163;0.283;0.207;0.206;0.275;0.198;0.208;0.082;0.129;0.092;0.075;0.069;0.095;0.102;0.124;0.182;0.146;0.101;0.206;0.146;0.07;0.167;0.101;0.108;0.107;0.132;0.066;0.088;0.082;0.106;0.109;0.125;0.12;0.143;0.14;0.099;0.129;0.203;0.191;0.172;0.164;0.18;0.163;0.183;0.26;0.22;0.132;0.182;0.123;0.173;0.135;0.131 -0.094;2.569;1.334;0.705;2.541;1.201;0.501;-0.952;-0.483;-0.801;-1.037;-1.094;-0.606;-0.562;-0.112;0.606;0.276;-0.625;0.387;0.013;-1.251;0.316;-0.827;-0.443;-0.551;-0.504;-1.195;-1.188;-1.025;-0.566;-0.52;-0.063;-0.612;-0.043;0.16;-0.615;-0.096;0.662;1.002;0.696;0.596;0.647;0.315;0.373;2.259;1.593;0.05;0.876;-0.095;0.903;-0.397;nan 0.969;0.956;0.969;0.98;0.983;0.978;0.978;0.985;0.972;0.971;0.984;0.973;0.97;0.978;0.965;0.966;0.974;0.964;0.973;0.976;0.962;0.923;0.958;0.959;0.952;0.946;0.966;0.978;0.974;0.972;0.976;0.987;0.968;0.95;0.968;0.979;0.975;0.977;0.983;0.976;0.97;0.967;0.967;0.983;0.981;0.98;0.974;0.955;0.992;0.968;0.969;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.33;12.04;12.28;16.37;11.93;15.69;17.97;20.91;22.48;10.33;10.45;13.15;15.75;24.43;27.17;16.26;31.08;11.11;10.94;9.79;11.9;10.41;10.74;10.93;20.43;17.19;14.37;15.49;9.71;16.71;12.25;9.88;14.09;13.28;20.23;15.88;10.66;11.91;13.0;14.33;13.81;18.27;11.4;13.16;17.0;17.02;10.74;11.3;14.28;15.54;12.04;19.87;14.69;18.3;27.93;33.24;34.41;29.31;14.84;14.87;13.04;12.43;9.6;20.35;22.97;20.88;9.99;10.28;16.17;13.16;10.48;11.04;11.26;12.43;13.58;13.85;10.38;13.46;13.48;16.77;15.84;13.48;24.36;15.45;23.77;16.49;23.97;16.49;22.98;18.5;18.22;17.26;17.93;18.73;18.49;16.53;17.6;18.71;21.01;13.93;13.28;19.66;25.17;23.82;20.63;20.44;21.55;15.02;19.71;15.37;17.75;17.2;14.27;18.31;13.24;19.32;17.18;17.76;16.34;16.82;21.65;18.95;19.34;13.44;18.63;13.98;11.95;14.87;14.98;12.4;10.71;13.46;19.73;26.8;15.85;12.14;11.92;12.38;15.66;16.46;16.1;13.37;14.85;17.23;18.23;21.33;14.57;17.62;19.87;18.33;10.73;10.74;10.33;10.34;10.3;15.86;14.12;15.32;20.68;17.36;18.76;13.08;10.54;15.67;17.36;19.98;19.28;17.13;21.28;18.93;23.01;14.68;17.46;15.69;18.2;18.85;25.13;17.54;24.98;28.2;28.58;28.82;16.19;17.44;17.42;19.99;17.33;23.49;30.3;18.07;17.69;19.96;25.51;30.27;23.23;27.55;21.76;25.62;20.77;19.39;35.36;46.28;48.72;49.62;17.21;19.08;19.87;20.74;17.59;24.37;32.03;27.61;35.74;16.66;17.92;19.48;19.44;13.31;13.27;13.13;18.53;18.22;17.28;20.93;16.38;16.72;14.62;14.98;13.13;17.78;16.41;15.69;14.97;15.81;16.73;14.51;13.76;18.56;16.12;13.82;18.09;16.05;13.25;17.09;13.9;13.94;11.76;11.17;13.68;18.49;17.96;18.99;15.68;14.77;15.05;20.23;12.31;12.66;16.34;12.39;14.54;17.79;16.69;13.36;17.79;13.99;12.99;15.04;17.57;14.47;11.11;14.51;10.81;18.7;19.34;14.17;11.58;12.12;14.01;20.76;13.36;13.28;10.88;14.91;12.68;16.0;11.12;17.51;18.02;15.55;11.87;14.44;12.57;14.65;10.65;10.42;10.43;10.74;19.72;14.58;13.91;11.65;14.51;16.14;13.9;18.83;25.26;15.04;14.47;13.99;12.03;13.06;14.35;9.5;13.75;14.5;14.52;24.03;19.76;10.45;10.93;11.13;11.72;11.64;13.4;13.56;12.86;20.3;10.75;10.59;11.22;12.82;11.14;11.59;12.24;15.72;11.39;13.04;10.92;12.11;9.5;11.99;12.94;14.57;10.31;13.5;20.54;15.28;24.51;12.99;12.53;11.7;18.75;12.46;12.72;10.86;17.29;13.61;13.25;13.61;15.69;19.38;19.02;12.59;12.03;9.92;16.71;13.9;12.65;15.5;12.66;8.29;15.61;14.92;12.11;12.18;10.07;9.62;18.79;14.7;9.0;22.75;8.92;16.82;16.23;15.88;14.53;14.13;16.25;9.07;13.51;17.02;18.25;13.84;23.13;20.93;17.92;22.18;26.37;23.02;27.92;37.65;45.55;52.02;51.66;51.17;32.55;24.8;22.5;24.17;22.62;22.61;22.55;23.25;28.19;38.23;21.61;27.23;30.36;22.41;34.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;10;8;6;10;9;12;13;8;6;8;8;8;9;5;13;10;9;12;9;9;7;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;15;12;20 9;8;11;9;7;5;9;8;11;12;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;20 9;8;11;9;7;5;9;8;11;12;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_A:GLU.109-.;4IVF_A:ILE.112-.;4IVF_A:PHE.113-.;4IVF_A:GLN.114-.;4IVF_A:VAL.115-.;4IVF_A:ALA.116-.;4IVF_A:GLU.117-.;4IVF_A:ASP.146-.;4IVF_A:ARG.149-.;4IVF_F:TYR.11-.;4IVF_F:THR.12-.;4IVF_F:ALA.13-.;4IVF_F:PRO.14-.;4IVF_F:THR.15-.;4IVF_F:PRO.16-.;4IVF_F:ASN.17-.;4IVF_F:GLY.18-.;4IVF_F:TYR.19-.;4IVF_F:LYS.20-.;4IVF_F:ILE.21-.;4IVF_F:PHE.37-.;4IVF_F:ASP.38-.;4IVF_F:LEU.39-.;4IVF_F:SER.40-.;4IVF_F:ASN.42-.;4IVF_F:GLU.43-.;4IVF_F:THR.44-.;4IVF_F:LYS.45-.;4IVF_F:PHE.49-.;4IVF_F:ASN.53-.;4IVF_F:ASN.55-.;4IVF_F:GLY.56-.;4IVF_F:ARG.57-.;4IVF_F:ILE.58-.;4IVF_F:PRO.59-.;4IVF_F:THR.60-.;4IVF_F:SER.76-.;4IVF_F:GLN.77-.;4IVF_F:THR.78-.;4IVF_F:GLY.79-.;4IVF_F:ALA.80-.;4IVF_F:ILE.81-.;4IVF_F:LEU.82-.;4IVF_F:GLN.114-.;4IVF_F:VAL.115-.;4IVF_F:ALA.116-.;4IVF_F:GLY.119-.;4IVF_F:PRO.120-.;4IVF_F:GLY.123-.;4IVF_F:TRP.184-.;4IVF_F:ARG.187-.;4IVF_T:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False U . 2.0 20.0 20.0 0.0 False 19.54;18.72;17.46;14.25;20.22;14.61;12.84;15.01;19.64;9.07;18.91;21.39;17.13;20.73;22.45;21.71;19.11;27.05;25.06;31.13 19.540000915527344;18.720001220703125;17.459999084472656;14.25;20.220001220703125;14.610000610351562;12.84000015258789;15.010000228881836;19.64000129699707;9.069999694824219;18.90999984741211;21.389999389648438;17.130001068115234;20.73000144958496;22.44999885559082;21.71000099182129;19.110000610351562;27.049999237060547;25.059999465942383;31.130001068115234 14.515000343322754;14.510000228881836;14.469999313354492;14.469999313354492;14.484999656677246;15.010000228881836;15.365000247955322;16.910000801086426;17.790000915527344;17.394999504089355;17.93000030517578;17.514999389648438;17.130001068115234;17.790000915527344;17.755000114440918;18.505000114440918;18.530000686645508;18.72000026702881;18.989999771118164;18.375000953674316 False 20.0 20.0 0.0 0.6632452011108398 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_U 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__1__1.A_1.F__1.T_1.U 4ivf 1 artifact 46 21 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.T;1.U F;F 2;2 4ivf__1__1.U 1 U GSH SMALLMOLECULE cofactor 11 21.94115;77.2483;86.18205 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 15 1.F_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.F_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_17_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.A;1.F A;F 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.T;1.EA F;F 2;4 1.F_44_39;1.F_78_73;1.F_57_52;1.F_58_53;1.F_79_74;1.F_77_72;1.F_17_12;1.F_45_40;1.F_20_15 1.A_112_107;1.A_113_108;1.A_116_111;1.A_117_112;1.F_13_8;1.F_15_10;1.F_16_11;1.F_17_12;1.F_18_13;1.F_20_15;1.F_39_34;1.F_42_37;1.F_44_39;1.F_45_40;1.F_55_50;1.F_56_51;1.F_57_52;1.F_58_53;1.F_59_54;1.F_76_71;1.F_77_72;1.F_78_73;1.F_79_74;1.F_115_110;1.F_184_179 15.0 2.86 18.0 1.55 23.0 ['O12,C1,CA1,N1'] ['677'] ['109.01'] ['42.00'] ['0.09'] ['4.87'] ['-38.73'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.04', '0.00'] ['7.95', '-5.86', '5.82'] ['1.51', '1.46', '1.46'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['639', '7200', '29', '1899', '34'] ['113.38', '124.09', '113.84', '122.95', '114.19'] ['3.41', '2.27', '2.33', '1.69', '1.12'] ['0.01', '0.03', '1.42', '0.00', '1.03'] ['2.15', '-2.37', '-2.37', '-2.61', '-3.68'] ['120.70', '118.71', '108.31', '118.54', '110.06'] Fail GSH -141068 103 4IVF__K__GSH 0.92 0.126 40.44 1.0 20.0 1.0 B 301.0 K 2.0 . True 0.104;0.113;0.091;0.072;0.093;0.094;0.157;0.122;0.201;0.094;0.129;0.066;0.109;0.123;0.115;0.152;0.167;0.216;0.264;0.197;0.203;0.158;0.185;0.175;0.185;0.142;0.12;0.1;0.094;0.092;0.087;0.099;0.196;0.127;0.134;0.233;0.202;0.173;0.178;0.175;0.106;0.071;0.07;0.086;0.076;0.095;0.119 -0.472;-0.3;-0.756;-0.998;-0.767;-0.564;-0.267;-0.44;0.9;-0.703;-0.641;-1.016;-0.77;-0.416;-0.266;-0.075;0.58;0.85;2.335;1.183;0.435;0.236;0.906;0.756;0.741;-0.22;-0.144;-0.827;-0.649;-0.782;-0.826;-0.704;1.165;-0.041;-0.411;1.752;1.272;0.038;0.807;0.554;-0.527;-1.316;-1.23;-0.844;-1.042;-0.971;nan 0.944;0.952;0.982;0.98;0.971;0.956;0.946;0.925;0.912;0.969;0.898;0.946;0.954;0.982;0.982;0.974;0.975;0.979;0.979;0.972;0.945;0.969;0.975;0.978;0.97;0.968;0.982;0.974;0.982;0.962;0.969;0.968;0.956;0.959;0.946;0.97;0.982;0.956;0.95;0.963;0.974;0.963;0.977;0.983;0.965;0.971;0.917 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.9;36.15;36.36;29.24;32.04;37.3;31.6;33.56;35.94;34.29;37.45;35.66;28.01;26.48;24.48;26.98;32.05;33.71;28.32;28.07;25.68;25.27;24.47;21.61;26.22;25.71;25.16;22.96;21.88;22.8;20.51;20.76;21.98;20.66;24.06;23.8;23.46;23.43;28.51;24.37;28.68;19.34;22.53;23.96;15.47;19.0;17.44;39.28;44.6;45.95;39.77;39.59;38.92;38.58;31.29;48.63;51.87;47.87;40.65;59.41;64.46;65.01;64.94;36.12;33.81;35.8;32.03;36.53;35.35;37.29;37.07;40.34;37.15;45.94;36.76;35.21;32.68;31.92;28.83;34.53;36.17;34.54;28.23;33.98;28.75;27.74;24.14;27.33;27.07;26.76;26.92;27.76;24.66;34.44;25.43;25.03;25.73;23.56;27.85;28.17;36.32;26.54;22.46;25.31;23.05;21.05;29.8;30.83;35.33;17.65;16.31;18.13;20.87;16.13;24.8;18.6;18.4;19.91;15.5;20.69;15.51;22.47;17.95;15.36;18.97;15.5;15.58;16.72;18.18;11.79;12.54;15.26;22.19;17.83;17.04;15.4;11.8;12.33;22.82;13.05;21.8;16.04;12.75;18.7;18.32;10.81;17.3;17.42;16.58;17.24;10.4;36.26;39.3;41.34;36.23;20.69;24.98;23.89;21.98;14.79;18.66;21.75;21.99;18.81;21.33;24.21;22.02;23.01;20.01;19.3;16.38;16.53;17.57;20.23;18.99;20.45;19.89;13.94;21.74;19.79;12.42;21.54;18.11;17.9;16.7;20.2;14.58;15.58;28.08;28.3;17.0;18.27;16.38;21.32;17.8;19.08;16.16;16.56;24.11;15.35;19.2;19.29;18.38;28.28;16.02;17.5;17.84;19.39;16.05;18.12;20.59;24.86;24.29;23.66;27.32;29.71;32.81;24.33;26.74;21.18;22.51;20.48;22.04;23.13;22.06;25.94;24.05;20.08;20.42;21.39;22.78;20.34;24.3;25.08;21.12;19.9;22.1;25.78;35.6;35.27;34.06;37.96;36.23;18.42;18.43;21.04;20.4;17.0;29.22;30.08;29.82;30.82;30.15;23.59;22.96;24.9;28.1;29.82;26.22;24.83;26.82;25.3;25.58;33.06;41.27;46.99;55.13;43.5;14.63;18.62;22.52;20.09;14.05;14.31;15.86;11.7;14.11;15.36;14.19;14.3;18.81;19.13;21.72;16.81;25.84;27.59;32.25;34.33;35.85;12.96;12.54;16.5;13.01;13.39;13.93;15.74;18.19;13.85;19.38;18.54;21.23;16.42;16.74;27.68;32.83;29.59;27.17;24.18;30.72;26.56;26.19;32.68;26.59;38.33;40.42;28.05;27.05;24.62;25.79;26.49;23.17;23.13;29.61;32.19;32.41;31.11;27.13;24.14;20.15;21.67;19.08;23.88;23.02;20.47;21.21;21.24;24.65;26.49;23.58;23.2;25.63;21.16;23.69;32.23;37.5;23.71;20.7;20.29;19.28;20.36;20.33;30.5;34.66;30.64;20.15;20.58;21.62;19.83;21.18;22.02;22.51;24.88;27.67;26.17;20.47;20.13;21.86;19.14;12.28;17.83;21.19;24.43;22.67;24.36;21.68;25.89;28.06;30.46;18.39;33.24;29.48;35.4;37.4;38.67;38.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;15;12;8;6;10;8;9;13;12;13;8;9;12;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;14;11;7;5;9;7;8;12;11;12;7;8;11;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;14;11;7;5;9;7;8;12;11;12;7;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_B:ALA.13-.;4IVF_B:PRO.14-.;4IVF_B:THR.15-.;4IVF_B:PRO.16-.;4IVF_B:ASN.17-.;4IVF_B:GLY.18-.;4IVF_B:LYS.20-.;4IVF_B:LEU.39-.;4IVF_B:ASN.42-.;4IVF_B:THR.44-.;4IVF_B:LYS.45-.;4IVF_B:GLY.56-.;4IVF_B:ARG.57-.;4IVF_B:ILE.58-.;4IVF_B:PRO.59-.;4IVF_B:GLN.77-.;4IVF_B:THR.78-.;4IVF_B:GLN.114-.;4IVF_B:VAL.115-.;4IVF_B:ALA.116-.;4IVF_B:GLU.117-.;4IVF_B:ASN.118-.;4IVF_B:GLY.119-.;4IVF_B:PRO.120-.;4IVF_B:ILE.121-.;4IVF_B:GLN.122-.;4IVF_B:GLY.123-.;4IVF_B:GLN.124-.;4IVF_B:ALA.125-.;4IVF_B:ASN.126-.;4IVF_B:HIS.127-.;4IVF_B:PHE.128-.;4IVF_B:ALA.131-.;4IVF_B:TRP.184-.;4IVF_B:ARG.187-.;4IVF_G:VAL.115-.;4IVF_G:ALA.116-.;4IVF_G:GLU.117-.;4IVF_G:PRO.120-.;4IVF_G:ILE.121-.;4IVF_G:TYR.138-.;4IVF_G:ARG.142-.;4IVF_G:TYR.143-.;4IVF_G:THR.145-.;4IVF_G:ASP.146-.;4IVF_G:ARG.149-.;4IVF_L:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 42.01;48.27;59.55;59.96;65.79;41.35;31.62;32.71;32.72;28.03;25.76;27.12;26.42;27.69;59.2;32.84;39.19;41.33;40.2;47.02 42.0099983215332;48.27000045776367;59.54999923706055;59.96000289916992;65.78999328613281;41.349998474121094;31.6200008392334;32.709999084472656;32.720001220703125;28.030000686645508;25.760000228881836;27.1200008392334;26.420000076293945;27.690000534057617;59.20000076293945;32.84000015258789;39.189998626708984;41.32999801635742;40.20000076293945;47.02000045776367 27.690000534057617;28.90999984741211;28.480000495910645;27.50999927520752;29.19499969482422;29.479999542236328;28.22000026702881;28.300000190734863;28.53499984741211;27.690000534057617;27.1200008392334;25.735000610351562;24.545000076293945;26.540000915527344;28.045000076293945;25.71000099182129;22.34500026702881;21.190000534057617;21.979999542236328;20.510000228881836 False 20.0 20.0 0.0 0.6052944660186768 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_K 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__2__1.B_1.G__1.K_1.L 4ivf 2 artifact 45 26 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.K;1.L B;B 2;2 4ivf__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 65.2489;57.804950000000005;74.96970000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 8 1.G_142_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.G_142_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.G_142_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_57_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_127_type:water_bridges__donortype:N3__acceptortype:N2__protisdon:False 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.AA;1.FA;1.L B;G;B 4;4;2 1.G_142_137;1.G_116_111;1.B_127_122;1.B_57_52;1.B_17_12 1.B_15_10;1.B_16_11;1.B_17_12;1.B_20_15;1.B_39_34;1.B_57_52;1.B_115_110;1.B_119_114;1.B_120_115;1.B_121_116;1.B_122_117;1.B_123_118;1.B_124_119;1.B_126_121;1.B_127_122;1.B_184_179;1.G_116_111;1.G_117_112;1.G_142_137;1.G_146_141 15.0 2.88 18.0 1.54 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['439', '439', '367'] ['57.23', '56.70', '55.34'] ['29.45', '29.51', '10.51'] ['1.34', '1.42', '3.48'] ['3.19', '2.73', '0.27'] ['151.64', '-28.32', '125.00'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['8.11', '-5.92', '5.51', '-2.51'] ['1.51', '1.46', '1.45', '1.76'] ['O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '471', '1899', '366', '34', '303'] ['124.09', '115.83', '122.95', '116.54', '114.19', '112.74'] ['2.27', '1.73', '1.69', '2.02', '1.12', '3.47'] ['0.01', '0.04', '0.11', '0.13', '0.17', '0.06'] ['-2.12', '3.02', '-3.08', '2.03', '-2.61', '2.01'] ['119.27', '121.08', '117.75', '120.63', '111.26', '119.74'] ['OE1', 'HN11'] ['2.14', '1.62'] ['0.48', '0.45'] ['23', '29'] Fail GSH -141069 104 4IVF__L__GSH 0.917 0.119 26.08 1.0 20.0 1.0 B 302.0 L 2.0 . True 0.118;0.083;0.104;0.113;0.091;0.072;0.093;0.094;0.099;0.157;0.092;0.114;0.122;0.201;0.165;0.094;0.129;0.132;0.085;0.111;0.066;0.109;0.123;0.115;0.099;0.165;0.152;0.167;0.219;0.195;0.173;0.202;0.216;0.264;0.197;0.185;0.175;0.12;0.127;0.226;0.159;0.195;0.233;0.202;0.173;0.076;0.095;0.126 -0.293;-0.896;-0.472;-0.3;-0.756;-0.998;-0.767;-0.564;-0.664;-0.267;-0.994;-0.421;-0.44;0.9;-0.067;-0.703;-0.641;-0.081;-0.89;-0.489;-1.016;-0.77;-0.416;-0.266;-0.615;0.499;-0.075;0.58;1.456;1.148;0.517;1.033;0.85;2.335;1.183;0.906;0.756;-0.144;-0.041;1.506;0.428;0.546;1.752;1.272;0.038;-1.042;-0.971;nan 0.951;0.958;0.944;0.952;0.982;0.98;0.971;0.956;0.949;0.946;0.961;0.939;0.925;0.912;0.96;0.969;0.898;0.956;0.963;0.941;0.946;0.954;0.982;0.982;0.967;0.959;0.974;0.975;0.986;0.981;0.976;0.938;0.979;0.979;0.972;0.975;0.978;0.982;0.959;0.968;0.959;0.982;0.97;0.982;0.956;0.965;0.971;0.92 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.51;29.93;29.03;40.31;36.37;36.21;40.55;31.84;37.45;29.66;33.5;44.14;35.06;32.76;35.38;41.29;28.81;32.23;30.77;33.9;36.15;36.36;29.24;32.04;37.3;31.6;33.56;35.94;34.29;37.45;35.66;28.01;26.48;24.48;26.98;32.05;33.71;28.32;28.07;25.68;25.27;24.47;21.61;26.22;25.71;25.16;22.96;21.88;22.8;20.51;20.76;21.98;20.66;24.06;23.8;23.46;23.43;23.22;24.69;26.61;24.72;23.01;24.92;31.03;26.26;31.32;26.98;32.57;38.23;28.51;24.37;28.68;19.34;22.53;23.96;15.47;19.0;17.44;30.02;25.37;27.88;23.22;31.06;28.41;30.37;17.96;43.5;44.49;45.97;45.16;41.0;43.63;34.51;43.34;34.98;41.32;36.77;39.28;44.6;45.95;39.77;39.59;38.92;38.58;31.29;48.63;51.87;47.87;40.65;59.41;64.46;65.01;64.94;46.82;46.3;38.19;46.98;45.31;52.32;54.01;43.62;56.27;36.12;33.81;35.8;32.03;36.53;35.35;37.29;37.07;40.34;37.15;45.94;36.76;35.21;32.68;31.92;28.83;34.83;38.24;35.51;35.64;33.27;34.22;30.82;30.16;29.17;28.47;27.98;25.2;27.7;31.82;33.86;26.8;25.74;28.96;22.57;25.59;25.5;32.06;24.93;25.85;25.81;25.35;21.64;34.53;36.17;34.54;28.23;33.98;28.75;27.74;24.14;27.33;27.07;26.76;26.92;27.76;24.66;34.44;25.43;25.03;25.73;23.56;27.85;28.17;36.32;26.54;22.46;25.31;23.05;21.05;29.8;30.83;35.33;23.3;27.44;28.5;27.18;23.83;23.33;23.64;26.38;27.32;28.43;18.75;30.29;37.71;17.65;16.31;18.13;20.87;16.13;24.8;18.6;18.4;19.91;15.5;20.69;15.51;22.47;17.95;15.36;18.97;18.12;15.09;24.39;21.93;16.46;17.76;23.02;22.51;18.15;25.59;26.54;25.86;27.12;24.47;25.04;20.14;24.3;18.04;21.18;21.21;20.2;20.86;22.75;16.56;22.27;15.5;15.58;16.72;18.18;11.79;12.54;15.26;22.19;17.83;17.04;15.4;11.8;12.33;22.82;13.05;21.8;16.04;12.75;18.7;18.32;10.81;18.81;21.33;24.21;22.02;23.01;20.01;19.3;16.38;16.53;17.57;20.23;18.27;16.38;21.32;17.8;18.42;18.43;21.04;20.4;17.0;29.22;30.08;29.82;30.82;30.15;23.59;22.96;24.9;28.1;13.96;15.98;19.86;18.47;20.4;17.4;12.32;18.48;14.57;12.85;20.29;13.6;13.71;21.1;19.76;18.53;16.12;20.52;16.53;14.13;18.43;15.49;15.02;18.08;16.89;19.16;11.84;12.59;14.63;18.62;22.52;20.09;14.05;14.31;15.86;11.7;14.11;15.36;14.19;14.3;18.81;19.13;21.72;16.81;25.84;27.59;32.25;34.33;35.85;20.7;20.29;19.28;20.36;20.33;30.5;34.66;30.64;20.15;20.58;21.62;19.83;21.18;22.02;22.51;24.88;27.67;26.17;20.47;42.01;48.27;59.55;59.96;65.79;41.35;31.62;32.71;32.72;28.03;25.76;27.12;26.42;27.69;59.2;32.84;39.19;41.33;40.2;47.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;8;8;8;9;5;13;10;9;12;9;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;15;9;12;10;8;6;10;9;12;20 12;7;5;7;7;7;8;4;12;9;8;11;8;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;8;11;9;7;5;9;8;11;20 12;7;5;7;7;7;8;4;12;9;8;11;8;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;8;11;9;7;5;9;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_B:TYR.11-.;4IVF_B:THR.12-.;4IVF_B:ALA.13-.;4IVF_B:PRO.14-.;4IVF_B:THR.15-.;4IVF_B:PRO.16-.;4IVF_B:ASN.17-.;4IVF_B:GLY.18-.;4IVF_B:TYR.19-.;4IVF_B:LYS.20-.;4IVF_B:ILE.21-.;4IVF_B:PHE.37-.;4IVF_B:LEU.39-.;4IVF_B:ASN.42-.;4IVF_B:GLU.43-.;4IVF_B:THR.44-.;4IVF_B:LYS.45-.;4IVF_B:PHE.49-.;4IVF_B:ASN.53-.;4IVF_B:ASN.55-.;4IVF_B:GLY.56-.;4IVF_B:ARG.57-.;4IVF_B:ILE.58-.;4IVF_B:PRO.59-.;4IVF_B:THR.60-.;4IVF_B:SER.76-.;4IVF_B:GLN.77-.;4IVF_B:THR.78-.;4IVF_B:GLY.79-.;4IVF_B:ALA.80-.;4IVF_B:ILE.81-.;4IVF_B:LEU.82-.;4IVF_B:GLN.114-.;4IVF_B:VAL.115-.;4IVF_B:ALA.116-.;4IVF_B:GLY.119-.;4IVF_B:PRO.120-.;4IVF_B:GLY.123-.;4IVF_B:TRP.184-.;4IVF_G:ILE.112-.;4IVF_G:PHE.113-.;4IVF_G:GLN.114-.;4IVF_G:VAL.115-.;4IVF_G:ALA.116-.;4IVF_G:GLU.117-.;4IVF_G:ASP.146-.;4IVF_G:ARG.149-.;4IVF_K:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 20.13;21.86;19.14;12.28;17.83;21.19;24.43;22.67;24.36;21.68;25.89;28.06;30.46;18.39;33.24;29.48;35.4;37.4;38.67;38.96 20.130001068115234;21.85999870300293;19.14000129699707;12.279999732971191;17.829999923706055;21.190000534057617;24.43000030517578;22.670000076293945;24.35999870300293;21.68000030517578;25.889999389648438;28.059999465942383;30.459999084472656;18.389999389648438;33.2400016784668;29.479999542236328;35.400001525878906;37.400001525878906;38.66999816894531;38.96000289916992 20.725000381469727;21.839999198913574;22.469999313354492;21.260000228881836;23.3149995803833;23.850000381469727;25.73000144958496;26.540000915527344;26.760000228881836;27.329999923706055;28.135000228881836;28.90999984741211;29.360000610351562;28.059999465942383;27.740001678466797;32.04999923706055;31.290000915527344;32.69499969482422;31.770000457763672;33.89500045776367 False 20.0 20.0 0.0 0.6119632720947266 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_L 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__2__1.B_1.G__1.K_1.L 4ivf 2 artifact 45 26 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.K;1.L B;B 2;2 4ivf__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 61.54010000000001;60.615449999999996;72.81394999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 18 1.B_44_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_44_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.K;1.AA B;B 2;4 1.B_44_39;1.B_58_53;1.B_45_40;1.B_20_15;1.B_79_74;1.B_77_72;1.B_78_73;1.B_57_52;1.B_17_12 1.B_15_10;1.B_16_11;1.B_17_12;1.B_18_13;1.B_20_15;1.B_39_34;1.B_42_37;1.B_44_39;1.B_45_40;1.B_55_50;1.B_56_51;1.B_57_52;1.B_58_53;1.B_59_54;1.B_76_71;1.B_77_72;1.B_78_73;1.B_79_74;1.B_81_76;1.B_115_110;1.B_184_179;1.G_112_107;1.G_116_111;1.G_117_112;1.G_149_144 15.0 2.77 18.0 1.92 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['117', '116', '1178', '1624', '843', '285', '285'] ['39.63', '69.93', '172.21', '173.15', '49.93', '97.28', '97.87'] ['18.57', '25.29', '10.47', '9.13', '22.05', '28.36', '29.78'] ['18.74', '21.51', '4.03', '1.76', '0.04', '8.39', '6.98'] ['0.00', '0.00', '0.25', '0.18', '4.15', '0.70', '0.70'] ['-27.76', '-143.70', '-0.75', '179.56', '-141.03', '121.23', '-57.94'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.00'] ['8.29', '-4.66', '5.37', '-2.02'] ['1.51', '1.48', '1.45', '1.77'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'C3,CA3,N3'] ['471', '1899', '3342', '366', '1637', '655', '241'] ['115.83', '122.95', '111.16', '116.54', '122.99', '121.37', '113.06'] ['1.73', '1.69', '2.72', '2.02', '2.15', '2.48', '3.08'] ['0.08', '0.03', '0.00', '1.53', '0.59', '0.02', '1.51'] ['2.56', '-2.08', '-2.07', '5.37', '-4.03', '2.19', '-2.32'] ['120.28', '119.44', '105.54', '127.37', '114.34', '126.80', '105.89'] ['O2', 'HA32'] ['2.08', '2.14'] ['0.53', '0.48'] ['9', '23'] Fail GSH -141070 105 4IVF__V__GSH 0.95 0.142 29.55 1.0 20.0 1.0 G 301.0 V 2.0 . True 0.264;0.197;0.203;0.175;0.185;0.104;0.112;0.102;0.1;0.089;0.058;0.076;0.104;0.143;0.148;0.131;0.141;0.105;0.109;0.084;0.092;0.103;0.151;0.101;0.074;0.184;0.146;0.195;0.233;0.202;0.173;0.16;0.192;0.178;0.175;0.171;0.143;0.09;0.098;0.135;0.091;0.088;0.075;0.121;0.123;0.117 2.335;1.183;0.435;0.756;0.741;-0.566;-0.727;-0.605;-0.684;-1.057;-1.29;-0.93;-0.527;0.211;0.082;0.034;-0.481;-0.753;-0.52;-0.879;-1.135;-0.418;-0.167;-0.826;-0.964;0.387;0.211;0.546;1.752;1.272;0.038;0.267;1.019;0.807;0.554;0.199;0.228;-0.971;-0.578;-0.119;-0.76;-0.911;-0.988;-0.164;-0.251;nan 0.979;0.972;0.945;0.978;0.97;0.968;0.941;0.971;0.967;0.979;0.977;0.97;0.978;0.983;0.98;0.983;0.971;0.945;0.968;0.964;0.945;0.96;0.933;0.983;0.971;0.972;0.984;0.982;0.97;0.982;0.956;0.976;0.99;0.95;0.963;0.969;0.98;0.979;0.988;0.95;0.979;0.968;0.966;0.967;0.894;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.04;15.4;11.8;12.33;22.82;13.05;21.8;16.04;12.75;18.7;18.32;10.81;17.3;17.42;16.58;17.24;10.4;36.26;39.3;41.34;36.23;23.01;20.01;19.3;16.38;16.53;17.57;20.23;18.99;20.45;19.89;13.94;21.74;19.79;12.42;21.54;28.12;26.13;26.29;23.32;19.51;18.88;18.19;31.19;26.86;32.76;30.43;24.16;26.87;22.81;24.36;14.0;20.43;18.41;15.09;14.64;16.22;15.31;14.11;14.71;14.27;23.92;23.04;14.61;14.56;13.9;15.34;18.84;22.05;22.71;24.8;13.41;13.95;12.57;17.59;19.04;24.26;19.83;27.25;16.18;22.95;21.36;17.54;18.33;12.75;18.58;13.6;15.08;11.69;12.28;15.91;18.81;17.78;16.68;13.59;19.53;22.15;19.84;20.32;21.31;21.85;22.06;16.02;13.26;12.33;11.54;13.16;11.75;18.3;15.76;11.97;11.21;13.56;12.63;13.9;14.3;10.45;9.55;9.11;13.38;18.26;16.82;14.26;20.77;12.49;9.47;19.25;9.16;18.51;16.12;14.44;9.54;14.61;8.99;11.2;9.61;9.53;25.13;23.24;25.91;22.42;19.9;25.41;25.12;25.28;22.39;32.36;32.74;20.44;36.27;43.44;49.31;44.12;16.77;18.21;18.77;21.87;21.85;17.9;14.02;19.84;20.87;20.79;24.03;20.73;18.41;17.11;18.87;22.64;13.11;19.65;21.3;13.71;11.98;25.03;16.23;18.81;11.37;17.25;20.38;26.61;27.37;25.36;24.76;11.06;10.08;20.42;13.3;10.63;11.17;11.43;10.73;16.22;12.76;15.21;15.25;15.54;12.19;17.97;10.01;8.9;10.99;12.55;9.2;15.11;20.29;19.84;17.07;8.66;17.01;9.6;14.02;17.68;9.35;9.07;14.13;18.43;15.49;15.02;18.08;16.89;19.16;11.84;12.59;14.63;18.62;22.52;20.09;14.05;14.31;15.86;11.7;14.11;15.36;14.19;14.3;18.81;19.13;21.72;16.81;25.84;27.59;32.25;34.33;35.85;25.34;21.02;22.81;28.04;27.34;25.24;25.49;24.05;20.08;13.89;14.03;12.73;12.96;12.54;16.5;13.01;13.39;13.93;15.74;18.19;13.85;19.38;18.54;21.23;16.42;16.74;27.68;17.91;17.32;19.81;24.33;15.32;16.68;18.38;19.04;19.5;12.4;12.9;12.2;11.81;14.02;20.26;21.41;20.24;14.4;15.45;20.17;20.82;28.81;15.86;17.86;15.6;18.69;18.39;17.25;16.13;16.89;19.08;14.29;24.36;16.36;15.36;20.24;13.26;14.07;16.37;23.09;13.32;16.25;13.9;14.86;14.79;14.18;27.18;27.27;26.63;23.75;24.67;16.55;14.75;29.62;16.47;16.25;26.74;24.38;24.37;18.76;16.16;10.34;19.57;16.76;18.41;12.91;12.59;14.5;18.77;17.35;19.94;18.63;17.79;18.05;18.51;42.14;38.15;40.88;44.57;36.99;34.51;36.5;40.31;40.25;45.21;42.05;16.8;17.99;19.71;15.76;14.0;14.37;13.48;14.45;16.01;14.04;16.29;18.79;14.22;16.22;23.38;11.23;16.0;23.08;20.9;24.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;10;8;9;13;12;13;9;12;6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;15;12;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;14;11;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_B:VAL.115-.;4IVF_B:ALA.116-.;4IVF_B:GLU.117-.;4IVF_B:PRO.120-.;4IVF_B:ILE.121-.;4IVF_B:TYR.138-.;4IVF_B:ARG.142-.;4IVF_B:TYR.143-.;4IVF_B:ASP.146-.;4IVF_B:ARG.149-.;4IVF_G:ALA.13-.;4IVF_G:PRO.14-.;4IVF_G:THR.15-.;4IVF_G:PRO.16-.;4IVF_G:ASN.17-.;4IVF_G:GLY.18-.;4IVF_G:LYS.20-.;4IVF_G:LEU.39-.;4IVF_G:ASN.42-.;4IVF_G:THR.44-.;4IVF_G:LYS.45-.;4IVF_G:GLY.56-.;4IVF_G:ARG.57-.;4IVF_G:ILE.58-.;4IVF_G:PRO.59-.;4IVF_G:GLN.77-.;4IVF_G:THR.78-.;4IVF_G:GLN.114-.;4IVF_G:VAL.115-.;4IVF_G:ALA.116-.;4IVF_G:GLU.117-.;4IVF_G:ASN.118-.;4IVF_G:GLY.119-.;4IVF_G:PRO.120-.;4IVF_G:ILE.121-.;4IVF_G:GLN.122-.;4IVF_G:GLY.123-.;4IVF_G:GLN.124-.;4IVF_G:ALA.125-.;4IVF_G:ASN.126-.;4IVF_G:HIS.127-.;4IVF_G:PHE.128-.;4IVF_G:ALA.131-.;4IVF_G:TRP.184-.;4IVF_G:PHE.230-.;4IVF_W:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 20.0 20.0 0.0 False 34.0;37.05;45.65;43.41;47.97;24.24;20.72;18.26;13.81;23.19;21.54;22.66;25.72;25.59;33.27;29.61;31.7;31.97;23.59;37.05 34.0;37.04999923706055;45.64999771118164;43.40999984741211;47.970001220703125;24.240001678466797;20.720001220703125;18.260000228881836;13.8100004196167;23.190000534057617;21.540000915527344;22.65999984741211;25.720001220703125;25.59000015258789;33.27000045776367;29.610000610351562;31.700000762939453;31.969999313354492;23.59000015258789;37.04999923706055 20.899999618530273;20.720001220703125;20.770000457763672;20.43000030517578;21.540000915527344;23.09000015258789;23.079999923706055;20.770000457763672;21.980000495910645;20.20500087738037;18.27999973297119;18.260000228881836;18.190000534057617;17.349998474121094;18.260000228881836;18.190000534057617;18.260000228881836;17.349998474121094;16.804999351501465;17.38499927520752 False 20.0 20.0 0.0 0.5962738990783691 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_V 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__2__1.B_1.G__1.V_1.W 4ivf 2 artifact 46 26 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.V;1.W G;G 2;2 4ivf__2__1.V 1 V GSH SMALLMOLECULE cofactor 11 59.49345000000001;40.668549999999996;76.2289 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 9 1.G_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.G_57_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.G_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.G_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_124_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.G_124_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_142_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.FA;1.W G;G 4;2 1.G_57_52;1.G_124_119;1.G_17_12;1.G_127_122;1.B_142_137;1.B_116_111 1.B_116_111;1.B_117_112;1.B_142_137;1.B_146_141;1.G_15_10;1.G_16_11;1.G_17_12;1.G_20_15;1.G_39_34;1.G_57_52;1.G_115_110;1.G_119_114;1.G_120_115;1.G_121_116;1.G_122_117;1.G_123_118;1.G_124_119;1.G_126_121;1.G_127_122;1.G_184_179 15.0 2.78 18.0 1.57 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['55', '677', '42', '843'] ['96.32', '103.92', '69.10', '47.68'] ['39.63', '37.33', '32.67', '20.33'] ['1.20', '0.36', '2.67', '0.11'] ['1.82', '3.69', '4.76', '4.63'] ['133.95', '-46.12', '-155.52', '-137.31'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.01'] ['8.01', '-5.23', '5.36', '-2.27'] ['1.51', '1.47', '1.45', '1.76'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '34', '366', '34', '303'] ['113.38', '124.09', '113.84', '111.28', '116.54', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.43', '2.02', '1.12', '3.47'] ['0.04', '0.02', '0.75', '1.95', '0.01', '0.60', '0.06'] ['2.04', '-2.25', '-2.08', '-3.04', '2.34', '-2.23', '2.08'] ['120.32', '118.99', '108.99', '106.94', '121.27', '111.69', '119.97'] Fail GSH -141071 106 4IVF__W__GSH 0.961 0.117 17.08 1.0 20.0 1.0 G 302.0 W 2.0 . True 0.268;0.158;0.216;0.264;0.197;0.203;0.1;0.089;0.092;0.058;0.076;0.104;0.143;0.148;0.131;0.107;0.141;0.126;0.077;0.145;0.105;0.083;0.109;0.148;0.084;0.092;0.092;0.075;0.107;0.103;0.151;0.101;0.074;0.078;0.096;0.184;0.146;0.176;0.153;0.169;0.15;0.195;0.233;0.202;0.192;0.178;0.143;0.09;0.121;0.142 2.289;0.409;0.85;2.335;1.183;0.435;-0.684;-1.057;-0.738;-1.29;-0.93;-0.527;0.211;0.082;0.034;-0.508;-0.481;-0.36;-1.119;-0.012;-0.753;-0.856;-0.52;-0.292;-0.879;-1.135;-0.836;-1.045;-0.551;-0.418;-0.167;-0.826;-0.964;-0.984;-0.641;0.387;0.211;0.761;0.4;0.442;0.076;0.546;1.752;1.272;1.019;0.807;0.228;-0.971;-0.164;nan 0.965;0.965;0.979;0.979;0.972;0.945;0.967;0.979;0.966;0.977;0.97;0.978;0.983;0.98;0.983;0.98;0.971;0.973;0.964;0.968;0.945;0.971;0.968;0.953;0.964;0.945;0.96;0.969;0.962;0.96;0.933;0.983;0.971;0.983;0.973;0.972;0.984;0.971;0.988;0.971;0.978;0.982;0.97;0.982;0.99;0.95;0.98;0.979;0.967;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.05;16.63;13.39;13.19;14.31;17.0;10.55;20.15;16.13;13.49;13.95;11.55;13.84;16.9;18.77;19.55;23.18;21.73;24.08;15.5;15.58;16.72;18.18;11.79;12.54;15.26;22.19;17.83;17.04;15.4;11.8;12.33;22.82;13.05;21.8;16.04;12.75;18.7;18.32;10.81;17.3;17.42;16.58;17.24;10.4;36.26;39.3;41.34;36.23;13.41;13.95;12.57;17.59;19.04;24.26;19.83;27.25;16.18;22.95;21.36;17.54;18.33;12.75;18.58;13.6;15.08;11.69;12.28;11.22;15.54;20.3;13.0;10.52;10.4;11.37;15.91;18.81;17.78;16.68;13.59;19.53;22.15;19.84;20.32;21.31;21.85;22.06;16.02;13.26;12.33;11.54;13.16;11.75;18.3;15.76;11.97;11.21;13.56;12.63;13.9;14.3;10.45;9.55;9.11;13.38;18.26;16.82;14.26;20.77;12.49;9.47;19.25;9.16;15.33;11.99;14.43;9.56;11.15;12.18;12.42;13.14;13.6;15.4;16.55;17.38;18.51;16.12;14.44;9.54;14.61;8.99;11.2;9.61;9.53;13.85;8.65;14.8;14.53;8.39;7.49;7.97;7.33;19.58;26.84;27.86;30.4;24.7;23.49;18.92;24.68;18.37;15.15;14.43;28.86;30.86;27.0;20.41;31.79;30.52;29.84;31.7;25.13;23.24;25.91;22.42;19.9;25.41;25.12;25.28;26.28;32.36;36.01;26.75;34.84;34.27;22.39;32.36;32.74;20.44;36.27;43.44;49.31;44.12;19.84;27.54;27.73;17.85;30.6;44.56;52.09;49.51;57.91;16.77;18.21;18.77;21.87;21.85;17.9;14.02;19.84;20.87;20.79;24.03;20.73;18.41;17.11;18.87;22.64;17.49;15.86;15.53;14.25;16.44;14.51;14.2;13.51;13.62;15.0;13.41;15.05;16.31;16.95;13.25;11.35;12.39;16.97;10.37;13.0;12.88;16.7;13.5;17.26;19.14;18.97;11.37;13.11;19.65;21.3;13.71;11.98;25.03;16.23;18.81;11.37;17.25;20.38;26.61;27.37;25.36;24.76;11.06;10.08;20.42;13.3;10.63;11.17;11.43;10.73;16.22;12.76;15.21;15.25;15.54;12.19;17.97;13.59;17.26;13.84;12.62;11.98;16.86;9.98;8.84;8.94;13.98;8.65;9.64;24.39;10.01;8.9;10.99;12.55;9.2;15.11;20.29;19.84;17.07;8.66;17.01;9.6;14.02;17.68;9.35;9.07;9.51;9.13;15.39;17.29;11.38;10.63;7.98;10.43;9.22;8.86;14.09;11.27;11.25;14.63;15.06;7.71;8.05;8.41;10.98;9.99;9.19;8.93;12.07;9.57;13.47;14.13;18.43;15.49;15.02;18.08;16.89;19.16;11.84;12.59;14.63;18.62;22.52;20.09;14.05;14.31;15.86;11.7;14.11;15.36;14.19;14.3;20.08;13.89;14.03;12.73;12.96;12.54;16.5;13.01;13.39;13.93;15.74;12.4;12.9;12.2;11.81;14.02;20.26;21.41;20.24;14.4;15.45;20.17;20.82;28.81;10.34;19.57;16.76;18.41;12.91;12.59;14.5;18.77;17.35;19.94;18.63;17.79;18.05;18.51;34.0;37.05;45.65;43.41;47.97;24.24;20.72;18.26;13.81;23.19;21.54;22.66;25.72;25.59;33.27;29.61;31.7;31.97;23.59;37.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;10;8;6;10;9;12;8;6;8;8;8;9;5;13;10;9;12;9;9;7;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;10;15;20 8;11;9;7;5;9;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;9;14;20 8;11;9;7;5;9;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;9;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;N 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_B:ILE.112-.;4IVF_B:PHE.113-.;4IVF_B:GLN.114-.;4IVF_B:VAL.115-.;4IVF_B:ALA.116-.;4IVF_B:GLU.117-.;4IVF_B:ASP.146-.;4IVF_B:ARG.149-.;4IVF_G:THR.12-.;4IVF_G:ALA.13-.;4IVF_G:PRO.14-.;4IVF_G:THR.15-.;4IVF_G:PRO.16-.;4IVF_G:ASN.17-.;4IVF_G:GLY.18-.;4IVF_G:TYR.19-.;4IVF_G:LYS.20-.;4IVF_G:ILE.21-.;4IVF_G:PHE.37-.;4IVF_G:ASP.38-.;4IVF_G:LEU.39-.;4IVF_G:SER.40-.;4IVF_G:ASN.42-.;4IVF_G:GLU.43-.;4IVF_G:THR.44-.;4IVF_G:LYS.45-.;4IVF_G:PHE.49-.;4IVF_G:ASN.53-.;4IVF_G:ASN.55-.;4IVF_G:GLY.56-.;4IVF_G:ARG.57-.;4IVF_G:ILE.58-.;4IVF_G:PRO.59-.;4IVF_G:THR.60-.;4IVF_G:SER.76-.;4IVF_G:GLN.77-.;4IVF_G:THR.78-.;4IVF_G:GLY.79-.;4IVF_G:ALA.80-.;4IVF_G:ILE.81-.;4IVF_G:LEU.82-.;4IVF_G:GLN.114-.;4IVF_G:VAL.115-.;4IVF_G:ALA.116-.;4IVF_G:GLY.119-.;4IVF_G:PRO.120-.;4IVF_G:GLY.123-.;4IVF_G:GLN.124-.;4IVF_G:TRP.184-.;4IVF_V:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False W . 2.0 20.0 20.0 0.0 False 16.8;17.99;19.71;15.76;14.0;14.37;13.48;14.45;16.01;14.04;16.29;18.79;14.22;16.22;23.38;11.23;16.0;23.08;20.9;24.93 16.799999237060547;17.989999771118164;19.71000099182129;15.760000228881836;14.0;14.369999885559082;13.479999542236328;14.449999809265137;16.010000228881836;14.039999961853027;16.290000915527344;18.790000915527344;14.220000267028809;16.220001220703125;23.3799991607666;11.229999542236328;16.0;23.079999923706055;20.899999618530273;24.93000030517578 15.75;15.739999771118164;15.110000610351562;14.474999904632568;14.520000457763672;16.23000144958496;16.809999465942383;17.349998474121094;18.049999237060547;17.869998931884766;18.125;18.809999465942383;17.989999771118164;17.03499984741211;17.03499984741211;19.774999618530273;20.58000087738037;19.869999885559082;20.3799991607666;20.440000534057617 False 20.0 20.0 0.0 0.6434168815612793 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_W 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__2__1.B_1.G__1.V_1.W 4ivf 2 artifact 46 26 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.V;1.W G;G 2;2 4ivf__2__1.W 1 W GSH SMALLMOLECULE cofactor 11 56.8753;39.5056;72.14035 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 17 1.G_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.G_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.G_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.G_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.G_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_20_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.B;1.G B;G 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.FA;1.V G;G 4;2 1.G_44_39;1.G_78_73;1.G_57_52;1.G_58_53;1.G_79_74;1.G_77_72;1.G_17_12;1.G_45_40;1.G_20_15 1.B_112_107;1.B_116_111;1.B_117_112;1.B_149_144;1.G_13_8;1.G_15_10;1.G_16_11;1.G_17_12;1.G_18_13;1.G_20_15;1.G_39_34;1.G_42_37;1.G_44_39;1.G_45_40;1.G_55_50;1.G_56_51;1.G_57_52;1.G_58_53;1.G_59_54;1.G_76_71;1.G_77_72;1.G_78_73;1.G_79_74;1.G_81_76;1.G_115_110;1.G_184_179 15.0 2.74 18.0 1.42 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['42', '47', '843'] ['67.04', '43.59', '46.40'] ['29.65', '25.81', '19.49'] ['6.55', '7.30', '0.02'] ['2.38', '4.26', '4.39'] ['-151.63', '88.26', '135.21'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.01'] ['7.77', '-5.26', '5.36', '-2.15'] ['1.50', '1.47', '1.45', '1.77'] ['CG1,CB1,CA1', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['29', '1899', '34'] ['113.84', '122.95', '114.19'] ['2.33', '1.69', '1.12'] ['1.73', '0.01', '0.28'] ['-2.50', '-2.14', '-3.01'] ['108.01', '119.34', '110.81'] Fail GSH -141072 107 4IVF__M__GSH 0.941 0.115 34.21 1.0 20.0 1.0 C 301.0 M 2.0 . True 0.074;0.108;0.131;0.123;0.188;0.139;0.21;0.138;0.169;0.105;0.086;0.1;0.114;0.123;0.074;0.177;0.188;0.213;0.249;0.208;0.166;0.152;0.154;0.146;0.146;0.13;0.099;0.096;0.097;0.067;0.067;0.081;0.069;0.123;0.127;0.127;0.133;0.222;0.179;0.176;0.196;0.146;0.141;0.089;0.085;0.084;0.107;0.146 -1.005;-0.385;-0.053;-0.129;0.699;0.163;0.441;-0.145;0.406;-0.51;-1.215;-0.467;-0.698;-0.416;-0.964;0.286;0.949;0.806;2.053;1.379;-0.054;0.144;0.405;0.262;0.013;-0.393;-0.483;-0.884;-0.596;-1.168;-1.154;-1.043;-1.094;-0.133;-0.041;-0.511;-0.425;1.545;0.863;0.078;1.114;0.013;0.156;-1.057;-0.938;-0.922;-0.799;nan 0.971;0.933;0.974;0.973;0.972;0.963;0.964;0.935;0.967;0.966;0.944;0.975;0.962;0.963;0.98;0.961;0.981;0.955;0.967;0.981;0.944;0.964;0.968;0.952;0.97;0.953;0.952;0.964;0.962;0.983;0.974;0.964;0.984;0.962;0.966;0.962;0.93;0.975;0.971;0.961;0.944;0.971;0.981;0.966;0.966;0.979;0.973;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.53;27.25;31.12;30.27;23.01;33.84;33.34;33.3;25.82;34.62;32.26;30.55;23.45;22.54;21.87;21.78;22.3;24.14;21.97;27.78;26.13;28.54;30.02;22.7;27.39;25.36;27.39;25.8;21.43;19.31;26.96;28.34;26.99;26.05;22.35;21.64;26.1;27.1;22.36;24.93;26.92;27.62;18.75;21.8;20.81;17.28;16.32;29.87;30.16;31.21;29.89;26.45;22.44;22.99;21.22;35.39;36.95;32.46;31.18;43.46;48.79;47.36;56.32;25.15;20.1;23.43;19.99;18.98;21.75;19.56;20.43;20.3;23.78;27.05;22.64;19.63;22.23;23.26;21.22;15.29;16.13;21.75;16.52;25.83;25.25;29.5;26.77;20.69;21.41;20.61;18.96;23.1;21.77;27.1;16.68;20.48;18.61;22.14;19.14;25.12;22.89;19.31;16.45;19.2;21.77;17.03;22.11;18.67;17.89;13.97;18.01;21.69;23.49;17.99;25.61;25.6;22.53;12.58;14.43;19.09;15.13;21.04;16.85;19.97;15.71;13.29;22.02;19.35;17.65;13.99;21.23;26.32;20.33;30.3;19.35;22.85;19.79;14.93;15.91;20.99;14.8;18.38;17.26;18.36;18.2;12.33;18.92;19.05;21.03;19.86;23.17;31.28;40.89;42.74;40.27;14.65;18.32;20.01;22.64;18.92;26.46;26.66;25.26;19.92;21.03;16.67;20.51;15.59;19.71;21.05;17.59;20.51;20.58;13.97;13.11;13.42;18.97;15.1;13.37;13.51;13.89;14.48;14.15;23.01;23.72;20.98;15.11;16.05;24.22;15.99;17.33;19.73;15.09;21.14;15.94;18.9;15.14;17.52;18.85;18.22;23.16;28.6;28.68;29.52;16.29;21.27;23.81;22.85;16.61;22.09;23.38;25.19;24.9;24.25;30.02;32.37;33.68;19.95;24.01;26.62;19.78;21.95;22.39;21.99;22.16;20.26;20.54;25.81;19.26;25.77;21.5;18.76;22.35;18.84;20.37;23.62;16.91;18.12;23.22;26.53;29.05;29.95;22.23;23.05;24.3;27.24;26.55;21.36;24.37;17.31;30.02;18.15;18.0;15.82;15.6;15.81;18.4;18.99;16.09;19.49;20.89;25.72;25.84;25.95;22.53;21.06;30.62;29.18;32.23;31.62;33.2;32.45;34.2;23.81;27.6;28.75;24.16;27.52;24.19;29.55;30.7;29.91;26.0;32.92;10.58;17.29;16.1;13.22;18.55;21.79;15.17;17.93;17.49;15.7;13.25;19.08;19.13;19.22;17.26;19.58;19.46;24.03;31.96;29.12;34.94;16.33;11.6;20.91;18.52;12.14;13.41;12.19;17.69;14.71;14.98;18.72;17.27;15.18;11.34;15.49;26.96;28.16;25.95;26.55;29.98;26.59;23.69;24.51;25.0;26.41;29.69;27.62;17.47;20.27;21.37;24.99;17.36;16.83;19.51;21.76;21.63;21.12;20.15;14.94;13.8;13.27;15.82;13.71;14.31;14.06;15.33;18.38;16.07;24.15;16.75;16.8;18.54;16.54;17.47;18.57;26.43;34.05;20.23;15.42;19.59;15.74;20.24;15.32;17.52;17.72;17.99;18.32;18.02;16.98;28.14;28.54;25.09;23.18;19.23;22.64;21.97;23.49;23.3;17.75;16.89;18.86;17.9;16.76;27.94;22.14;30.67;34.72;39.74;31.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;12;8;6;10;8;9;13;12;13;9;12;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;11;7;5;9;7;8;12;11;12;8;11;20 5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;11;7;5;9;7;8;12;11;12;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_C:ALA.13-.;4IVF_C:PRO.14-.;4IVF_C:THR.15-.;4IVF_C:PRO.16-.;4IVF_C:ASN.17-.;4IVF_C:GLY.18-.;4IVF_C:LYS.20-.;4IVF_C:LEU.39-.;4IVF_C:ASN.42-.;4IVF_C:THR.44-.;4IVF_C:LYS.45-.;4IVF_C:GLY.56-.;4IVF_C:ARG.57-.;4IVF_C:ILE.58-.;4IVF_C:PRO.59-.;4IVF_C:GLN.77-.;4IVF_C:THR.78-.;4IVF_C:GLN.114-.;4IVF_C:VAL.115-.;4IVF_C:ALA.116-.;4IVF_C:GLU.117-.;4IVF_C:ASN.118-.;4IVF_C:GLY.119-.;4IVF_C:PRO.120-.;4IVF_C:ILE.121-.;4IVF_C:GLN.122-.;4IVF_C:GLY.123-.;4IVF_C:GLN.124-.;4IVF_C:ALA.125-.;4IVF_C:ASN.126-.;4IVF_C:HIS.127-.;4IVF_C:PHE.128-.;4IVF_C:ALA.131-.;4IVF_C:ALA.132-.;4IVF_C:TRP.184-.;4IVF_C:ARG.187-.;4IVF_C:ARG.190-.;4IVF_D:VAL.115-.;4IVF_D:ALA.116-.;4IVF_D:GLU.117-.;4IVF_D:PRO.120-.;4IVF_D:ILE.121-.;4IVF_D:TYR.138-.;4IVF_D:ARG.142-.;4IVF_D:TYR.143-.;4IVF_D:ASP.146-.;4IVF_D:ARG.149-.;4IVF_N:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 49.1;49.09;53.65;51.57;55.61;38.43;27.79;22.08;22.1;20.48;26.18;23.95;24.87;32.88;55.24;24.32;22.01;24.53;28.9;31.5 49.099998474121094;49.09000015258789;53.64999771118164;51.56999969482422;55.6099967956543;38.43000030517578;27.790000915527344;22.079999923706055;22.100000381469727;20.479999542236328;26.18000030517578;23.94999885559082;24.869998931884766;32.880001068115234;55.2400016784668;24.31999969482422;22.010000228881836;24.530000686645508;28.899999618530273;31.5 23.100000381469727;23.18000030517578;23.299999237060547;25.02999973297119;23.130000114440918;24.164999961853027;24.130000114440918;24.14000129699707;24.869998931884766;24.010000228881836;23.299999237060547;23.18000030517578;22.14000129699707;23.94999885559082;24.699999809265137;22.67000102996826;21.09500026702881;20.59500026702881;20.949999809265137;19.85999870300293 False 20.0 20.0 0.0 0.6216344833374023 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_M 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__3__1.C_1.D__1.M_1.N 4ivf 3 artifact 44 24 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.M;1.N C;C 2;2 4ivf__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 16.394;24.256349999999998;90.40845000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 8 1.C_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.C_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_123_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_146_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.D_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_142_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.CA;1.N;1.BA D;C;C 4;2;4 1.C_123_118;1.C_127_122;1.C_57_52;1.C_17_12;1.D_142_137;1.D_116_111;1.D_146_141 1.C_15_10;1.C_16_11;1.C_17_12;1.C_20_15;1.C_39_34;1.C_57_52;1.C_115_110;1.C_119_114;1.C_120_115;1.C_121_116;1.C_122_117;1.C_123_118;1.C_124_119;1.C_126_121;1.C_127_122;1.C_131_126;1.C_184_179;1.D_116_111;1.D_117_112;1.D_142_137;1.D_146_141 15.0 2.85 18.0 1.48 23.0 ['O12,C1,CA1,N1'] ['677'] ['46.84'] ['33.02'] ['0.13'] ['3.69'] ['134.47'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['8.00', '-5.73', '5.57', '-2.30'] ['1.51', '1.46', '1.45', '1.76'] ['CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['366', '34', '303'] ['116.54', '114.19', '112.74'] ['2.02', '1.12', '3.47'] ['0.92', '0.14', '0.08'] ['2.79', '-2.63', '2.23'] ['122.18', '111.23', '120.47'] Fail GSH -141073 108 4IVF__N__GSH 0.949 0.146 24.52 1.0 20.0 1.0 C 302.0 N 2.0 . True 0.111;0.083;0.074;0.108;0.131;0.123;0.188;0.139;0.095;0.21;0.117;0.161;0.186;0.138;0.14;0.169;0.191;0.105;0.086;0.077;0.095;0.106;0.1;0.114;0.123;0.074;0.073;0.092;0.177;0.188;0.164;0.138;0.128;0.16;0.213;0.249;0.208;0.154;0.146;0.099;0.127;0.127;0.218;0.143;0.222;0.179;0.176;0.084;0.107;0.115 -0.43;-0.896;-1.005;-0.385;-0.053;-0.129;0.699;0.163;-0.742;0.441;-0.528;0.466;0.6;-0.145;0.086;0.406;0.276;-0.51;-1.215;-1.119;-0.736;-0.566;-0.467;-0.698;-0.416;-0.964;-1.072;-0.707;0.286;0.949;0.567;0.133;-0.323;0.26;0.806;2.053;1.379;0.405;0.262;-0.483;-0.041;-0.511;1.356;0.126;1.545;0.863;0.078;-0.922;-0.799;nan 0.95;0.947;0.971;0.933;0.974;0.973;0.972;0.963;0.956;0.964;0.97;0.971;0.89;0.935;0.95;0.967;0.925;0.966;0.944;0.959;0.97;0.97;0.975;0.962;0.963;0.98;0.97;0.975;0.961;0.981;0.974;0.973;0.948;0.967;0.955;0.967;0.981;0.968;0.952;0.952;0.966;0.962;0.982;0.981;0.975;0.971;0.961;0.979;0.973;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.87;21.75;26.35;21.68;21.02;30.77;32.88;32.68;32.88;34.85;35.07;37.1;21.92;24.91;26.92;29.48;23.47;22.08;23.53;22.53;27.25;31.12;30.27;23.01;33.84;33.34;33.3;25.82;34.62;32.26;30.55;23.45;22.54;21.87;21.78;22.3;24.14;21.97;27.78;26.13;28.54;30.02;22.7;27.39;25.36;27.39;25.8;21.43;19.31;26.96;28.34;26.99;26.05;22.35;21.64;26.1;27.1;25.38;24.09;25.49;26.23;27.02;28.32;31.04;28.94;33.76;29.09;32.94;35.94;22.36;24.93;26.92;27.62;18.75;21.8;20.81;17.28;16.32;20.24;24.68;22.44;26.62;22.51;21.67;20.12;23.7;33.48;33.91;35.51;37.6;27.83;28.31;24.19;28.22;26.51;28.32;27.22;33.76;34.26;31.24;26.65;35.37;38.13;35.76;37.04;29.87;30.16;31.21;29.89;26.45;22.44;22.99;21.22;27.27;29.83;36.27;32.47;32.63;38.48;35.39;36.95;32.46;31.18;43.46;48.79;47.36;56.32;33.22;31.93;30.54;26.72;33.78;43.65;50.3;49.2;55.87;25.15;20.1;23.43;19.99;18.98;21.75;19.56;20.43;20.3;23.78;27.05;22.64;19.63;22.23;23.26;21.22;22.53;28.04;23.01;24.47;27.2;19.96;23.19;18.78;25.45;18.02;24.14;26.79;17.8;17.1;20.44;16.08;18.02;17.25;15.75;14.37;22.2;21.88;22.42;13.49;20.05;13.27;19.93;15.29;16.13;21.75;16.52;25.83;25.25;29.5;26.77;20.69;21.41;20.61;18.96;23.1;21.77;27.1;16.68;20.48;18.61;22.14;19.14;25.12;22.89;19.31;16.45;19.2;21.77;17.03;22.11;18.67;17.89;25.0;26.25;18.65;19.54;20.58;21.09;19.21;17.45;16.54;16.85;14.39;17.96;22.46;13.97;18.01;21.69;23.49;17.99;25.61;25.6;22.53;12.58;14.43;19.09;15.13;21.04;16.85;19.97;15.71;15.42;15.87;22.12;24.65;19.99;20.58;19.49;17.16;18.18;20.32;23.62;19.37;19.36;16.79;16.41;17.92;16.32;17.3;18.12;29.19;19.77;17.81;25.54;24.75;27.09;13.29;22.02;19.35;17.65;13.99;21.23;26.32;20.33;30.3;19.35;22.85;19.79;14.93;15.91;20.99;14.8;18.38;17.26;18.36;18.2;12.33;19.92;21.03;16.67;20.51;15.59;19.71;21.05;17.59;20.51;20.58;13.97;19.73;15.09;21.14;15.94;24.37;17.31;30.02;18.15;18.0;15.82;15.6;15.81;18.4;18.99;16.09;19.49;20.89;25.72;25.84;25.95;22.53;21.06;30.62;29.18;32.23;31.62;33.2;32.45;34.2;12.48;23.14;21.59;13.41;20.37;23.56;15.8;25.51;11.87;14.47;14.69;10.42;17.87;16.39;11.37;21.02;12.77;16.92;14.94;10.58;17.29;16.1;13.22;18.55;21.79;15.17;17.93;17.49;15.7;13.25;19.08;19.13;19.22;17.26;19.58;19.46;24.03;31.96;29.12;34.94;16.8;18.54;16.54;17.47;18.57;26.43;34.05;20.23;15.42;19.59;15.74;20.24;15.32;17.52;17.72;17.99;18.32;18.02;16.98;49.1;49.09;53.65;51.57;55.61;38.43;27.79;22.08;22.1;20.48;26.18;23.95;24.87;32.88;55.24;24.32;22.01;24.53;28.9;31.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;8;8;8;9;5;13;10;9;12;9;9;7;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;15;12;9;12;8;6;10;9;12;20 12;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;8;11;7;5;9;8;11;20 12;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;14;11;8;11;7;5;9;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_C:TYR.11-.;4IVF_C:THR.12-.;4IVF_C:ALA.13-.;4IVF_C:PRO.14-.;4IVF_C:THR.15-.;4IVF_C:PRO.16-.;4IVF_C:ASN.17-.;4IVF_C:GLY.18-.;4IVF_C:TYR.19-.;4IVF_C:LYS.20-.;4IVF_C:ILE.21-.;4IVF_C:PHE.37-.;4IVF_C:ASP.38-.;4IVF_C:LEU.39-.;4IVF_C:SER.40-.;4IVF_C:ASN.42-.;4IVF_C:GLU.43-.;4IVF_C:THR.44-.;4IVF_C:LYS.45-.;4IVF_C:PHE.49-.;4IVF_C:ASN.53-.;4IVF_C:ASN.55-.;4IVF_C:GLY.56-.;4IVF_C:ARG.57-.;4IVF_C:ILE.58-.;4IVF_C:PRO.59-.;4IVF_C:THR.60-.;4IVF_C:SER.76-.;4IVF_C:GLN.77-.;4IVF_C:THR.78-.;4IVF_C:GLY.79-.;4IVF_C:ALA.80-.;4IVF_C:ILE.81-.;4IVF_C:LEU.82-.;4IVF_C:GLN.114-.;4IVF_C:VAL.115-.;4IVF_C:ALA.116-.;4IVF_C:GLY.119-.;4IVF_C:PRO.120-.;4IVF_C:GLY.123-.;4IVF_C:TRP.184-.;4IVF_C:ARG.187-.;4IVF_D:ILE.112-.;4IVF_D:PHE.113-.;4IVF_D:VAL.115-.;4IVF_D:ALA.116-.;4IVF_D:GLU.117-.;4IVF_D:ASP.146-.;4IVF_D:ARG.149-.;4IVF_M:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 28.14;28.54;25.09;23.18;19.23;22.64;21.97;23.49;23.3;17.75;16.89;18.86;17.9;16.76;27.94;22.14;30.67;34.72;39.74;31.37 28.14000129699707;28.540000915527344;25.09000015258789;23.18000030517578;19.23000144958496;22.64000129699707;21.969999313354492;23.489999771118164;23.299999237060547;17.75;16.889999389648438;18.85999870300293;17.899999618530273;16.760000228881836;27.940000534057617;22.14000129699707;30.670000076293945;34.720001220703125;39.7400016784668;31.369998931884766 19.489999771118164;19.790000915527344;20.049999237060547;20.235000610351562;20.65000057220459;20.690000534057617;22.045000076293945;22.14000129699707;22.4399995803833;22.440000534057617;23.44999885559082;23.010000228881836;22.43000030517578;23.374999046325684;23.010000228881836;23.05500030517578;23.43000030517578;23.260000228881836;23.299999237060547;23.045000076293945 False 20.0 20.0 0.0 0.6668245792388916 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_N 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__3__1.C_1.D__1.M_1.N 4ivf 3 artifact 44 24 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.M;1.N C;C 2;2 4ivf__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 17.534399999999998;21.90655;86.10225000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 16 1.C_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_20_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.BA;1.M C;C 4;2 1.C_58_53;1.C_45_40;1.C_20_15;1.C_79_74;1.C_77_72;1.C_78_73;1.C_57_52;1.C_17_12 1.C_15_10;1.C_16_11;1.C_17_12;1.C_18_13;1.C_20_15;1.C_39_34;1.C_42_37;1.C_44_39;1.C_45_40;1.C_55_50;1.C_56_51;1.C_57_52;1.C_58_53;1.C_59_54;1.C_76_71;1.C_77_72;1.C_78_73;1.C_79_74;1.C_115_110;1.C_184_179;1.D_112_107;1.D_116_111;1.D_117_112 15.0 2.79 18.0 1.52 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.04', '0.00'] ['7.95', '-5.48', '5.39'] ['1.51', '1.47', '1.45'] ['CG1,CB1,CA1', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '1899', '34', '303'] ['113.84', '122.95', '114.19', '112.74'] ['2.33', '1.69', '1.12', '3.47'] ['1.06', '0.00', '1.83', '0.07'] ['-2.21', '-2.21', '-4.39', '2.27'] ['108.68', '119.21', '109.26', '120.61'] Fail GSH -141074 109 4IVF__O__GSH 0.872 0.132 31.62 1.0 20.0 1.0 D 301.0 O 2.0 . True 0.249;0.208;0.166;0.146;0.146;0.149;0.101;0.083;0.096;0.073;0.089;0.074;0.099;0.105;0.156;0.09;0.204;0.154;0.193;0.063;0.12;0.086;0.08;0.097;0.073;0.185;0.194;0.19;0.222;0.179;0.176;0.154;0.178;0.196;0.146;0.096;0.085;0.089;0.099;0.063;0.09;0.1;0.134;0.162;0.096;0.138;0.101 2.053;1.379;-0.054;0.262;0.013;0.312;-0.885;-0.977;-0.743;-1.287;-0.738;-0.964;-0.615;-0.436;0.205;-0.628;0.36;0.149;0.776;-1.248;-0.761;-0.693;-1.187;-0.901;-0.981;0.402;1.054;0.474;1.545;0.863;0.078;0.174;0.793;1.114;0.013;-0.884;-0.709;-0.986;-0.56;-1.23;-0.777;-0.685;0.062;0.56;-0.678;-0.353;nan 0.967;0.981;0.944;0.952;0.97;0.972;0.964;0.969;0.963;0.978;0.98;0.97;0.965;0.98;0.978;0.962;0.961;0.897;0.934;0.977;0.947;0.979;0.976;0.972;0.983;0.943;0.966;0.976;0.975;0.971;0.961;0.97;0.948;0.944;0.971;0.976;0.981;0.969;0.962;0.974;0.958;0.976;0.973;0.932;0.975;0.952;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.35;22.85;19.79;14.93;15.91;20.99;14.8;18.38;17.26;18.36;18.2;12.33;18.92;19.05;21.03;19.86;23.17;31.28;40.89;42.74;40.27;15.59;19.71;21.05;17.59;20.51;20.58;13.97;13.11;13.42;18.97;15.1;13.37;13.51;13.89;14.48;24.57;23.37;21.56;26.02;28.59;30.25;31.2;23.35;30.11;26.37;31.14;32.59;22.94;19.37;25.83;27.39;23.23;21.12;16.38;18.79;18.53;16.36;16.06;16.57;15.93;24.76;20.44;15.67;18.88;16.43;22.6;14.52;18.51;17.27;15.02;23.4;22.07;16.99;17.8;27.75;31.58;32.91;27.57;17.47;22.42;18.83;23.14;20.7;23.23;23.65;21.28;20.29;15.89;19.22;15.98;24.64;28.42;16.2;16.88;27.63;27.69;30.73;18.74;24.9;26.99;23.92;17.15;17.45;16.72;16.21;19.35;23.99;19.06;20.74;18.8;20.63;18.25;17.7;21.79;22.71;24.14;24.23;27.46;14.36;22.73;22.35;24.24;21.03;14.89;14.77;20.91;17.46;15.02;17.07;20.33;18.77;14.73;18.25;15.04;15.52;15.51;25.13;27.53;34.0;37.22;27.64;26.68;25.37;22.06;30.26;34.85;30.36;27.28;43.83;53.26;53.87;57.01;19.23;18.7;18.99;21.74;17.75;18.12;17.37;26.15;22.83;25.54;26.45;23.94;20.6;19.96;19.63;19.16;20.14;17.75;19.48;18.66;16.57;17.43;19.6;16.48;16.15;16.83;17.9;18.19;23.45;19.03;20.57;19.92;19.6;26.1;14.84;15.26;18.89;15.72;25.51;22.66;18.97;16.68;14.6;20.91;19.25;21.62;14.81;14.79;14.52;16.15;17.85;18.46;23.81;29.34;15.89;14.36;18.49;19.85;21.01;16.92;16.99;14.18;10.23;14.35;17.05;14.04;14.28;13.4;19.48;23.16;17.95;10.58;17.29;16.1;13.22;18.55;21.79;15.17;17.93;17.49;15.7;13.25;19.08;19.13;19.22;17.26;19.58;19.46;24.03;31.96;29.12;34.94;14.92;12.66;18.82;20.76;9.02;20.91;15.81;15.96;20.07;15.57;19.61;17.21;16.33;11.6;20.91;18.52;12.14;13.41;12.19;17.69;14.71;14.98;18.72;17.27;15.18;11.34;15.49;14.75;15.36;15.79;15.6;9.97;12.7;13.26;22.02;11.75;13.22;17.81;18.02;16.14;15.27;17.17;14.72;19.76;17.53;24.37;26.55;25.61;32.37;12.98;19.22;18.97;19.09;12.61;13.32;13.97;15.05;17.03;17.61;24.97;28.3;30.13;15.08;17.77;18.57;21.22;16.29;19.41;20.12;21.23;24.06;26.2;21.03;17.76;18.25;19.51;18.64;25.01;19.2;26.0;19.71;17.48;18.87;27.49;27.08;26.5;28.69;28.91;28.78;35.36;38.91;42.86;21.79;14.63;13.49;13.19;13.29;12.43;15.09;13.53;17.23;13.58;18.62;18.71;17.62;21.24;15.86;17.38;17.72;19.06;17.36;16.05;35.43;44.6;51.91;59.1;58.06;60.54;15.62;19.29;24.88;18.4;26.19;14.67;14.99;17.02;11.72;14.17;18.47;21.86;21.34;18.72;33.19;20.91;26.29;30.16;26.67;30.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;10;8;9;13;12;13;9;12;6;8;8;8;9;5;10;9;9;8;10;5;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;8;7;9;4;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_C:VAL.115-.;4IVF_C:ALA.116-.;4IVF_C:GLU.117-.;4IVF_C:PRO.120-.;4IVF_C:ILE.121-.;4IVF_C:TYR.138-.;4IVF_C:ARG.142-.;4IVF_C:TYR.143-.;4IVF_C:ASP.146-.;4IVF_C:ARG.149-.;4IVF_D:ALA.13-.;4IVF_D:PRO.14-.;4IVF_D:THR.15-.;4IVF_D:PRO.16-.;4IVF_D:ASN.17-.;4IVF_D:GLY.18-.;4IVF_D:LYS.20-.;4IVF_D:LEU.39-.;4IVF_D:ASN.42-.;4IVF_D:THR.44-.;4IVF_D:LYS.45-.;4IVF_D:GLY.56-.;4IVF_D:ARG.57-.;4IVF_D:ILE.58-.;4IVF_D:PRO.59-.;4IVF_D:GLN.77-.;4IVF_D:THR.78-.;4IVF_D:GLN.114-.;4IVF_D:VAL.115-.;4IVF_D:ALA.116-.;4IVF_D:GLU.117-.;4IVF_D:ASN.118-.;4IVF_D:GLY.119-.;4IVF_D:PRO.120-.;4IVF_D:ILE.121-.;4IVF_D:GLN.122-.;4IVF_D:GLY.123-.;4IVF_D:GLN.124-.;4IVF_D:ALA.125-.;4IVF_D:ASN.126-.;4IVF_D:HIS.127-.;4IVF_D:PHE.128-.;4IVF_D:ALA.131-.;4IVF_D:ALA.132-.;4IVF_D:TRP.184-.;4IVF_D:ARG.187-.;4IVF_P:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 39.71;38.82;44.62;44.32;42.89;31.05;27.41;26.01;24.02;20.17;21.54;25.97;24.82;22.52;46.19;26.86;31.67;30.85;31.46;31.59 39.709999084472656;38.81999969482422;44.619998931884766;44.31999969482422;42.88999938964844;31.049999237060547;27.40999984741211;26.010000228881836;24.020000457763672;20.170000076293945;21.540000915527344;25.969999313354492;24.81999969482422;22.520000457763672;46.189998626708984;26.85999870300293;31.670000076293945;30.849998474121094;31.459999084472656;31.59000015258789 23.4399995803833;23.44999885559082;23.510000228881836;23.960000038146973;23.43000030517578;24.039999961853027;23.510000228881836;22.289999961853027;22.434999465942383;21.85999870300293;21.030000686645508;20.170000076293945;19.0;21.030000686645508;21.85999870300293;20.369999885559082;18.869999885559082;18.434999465942383;18.389999389648438;18.469999313354492 False 20.0 20.0 0.0 0.622955322265625 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_O 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__3__1.C_1.D__1.O_1.P 4ivf 3 artifact 48 30 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.O;1.P D;D 2;2 4ivf__3__1.O 1 O GSH SMALLMOLECULE cofactor 11 5.406999999999999;38.4272;86.77619999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 14 1.D_184_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.D_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.D_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_127_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_127_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.D_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_123_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_123_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.D_124_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.D_45_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.C_146_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.C_146_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.C_142_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.CA;1.P D;D 4;2 1.D_57_52;1.D_123_118;1.D_184_179;1.D_124_119;1.D_17_12;1.D_45_40;1.D_127_122;1.C_142_137;1.C_146_141 1.C_116_111;1.C_117_112;1.C_142_137;1.C_146_141;1.D_15_10;1.D_16_11;1.D_17_12;1.D_20_15;1.D_39_34;1.D_57_52;1.D_115_110;1.D_119_114;1.D_120_115;1.D_121_116;1.D_122_117;1.D_123_118;1.D_124_119;1.D_126_121;1.D_127_122;1.D_131_126;1.D_184_179 15.0 2.88 18.0 1.35 23.0 ['O31,C3,CA3,N3'] ['285'] ['115.46'] ['48.63'] ['1.64'] ['3.51'] ['-149.63'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['8.14', '-5.88', '5.49', '-2.18'] ['1.51', '1.46', '1.45', '1.77'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.02', '0.01', '1.20', '0.11'] ['2.15', '-2.20', '-3.83', '2.10'] ['120.71', '119.09', '109.89', '120.03'] ['HSG', 'HB23'] ['1.60', '2.19'] ['0.48', '0.41'] ['21', '43'] Fail GSH -141075 110 4IVF__P__GSH 0.961 0.101 21.24 1.0 20.0 1.0 D 302.0 P 2.0 . True 0.231;0.147;0.213;0.249;0.208;0.166;0.152;0.096;0.073;0.075;0.089;0.074;0.099;0.105;0.156;0.09;0.092;0.204;0.135;0.085;0.137;0.154;0.148;0.193;0.13;0.063;0.12;0.101;0.079;0.1;0.086;0.08;0.097;0.073;0.075;0.134;0.185;0.194;0.182;0.155;0.163;0.179;0.19;0.222;0.179;0.178;0.196;0.085;0.089;0.096;0.132 1.599;0.202;0.806;2.053;1.379;-0.054;0.144;-0.743;-1.287;-1.037;-0.738;-0.964;-0.615;-0.436;0.205;-0.628;-0.801;0.36;-0.192;-0.968;-0.131;0.149;0.218;0.776;-0.53;-1.248;-0.761;-0.666;-0.983;-0.659;-0.693;-1.187;-0.901;-0.981;-1.037;-0.013;0.402;1.054;0.858;0.436;0.33;0.61;0.474;1.545;0.863;0.793;1.114;-0.709;-0.986;-0.678;nan 0.961;0.967;0.955;0.967;0.981;0.944;0.964;0.963;0.978;0.979;0.98;0.97;0.965;0.98;0.978;0.962;0.962;0.961;0.945;0.963;0.949;0.897;0.941;0.934;0.931;0.977;0.947;0.97;0.975;0.966;0.979;0.976;0.972;0.983;0.982;0.976;0.943;0.966;0.97;0.975;0.967;0.966;0.976;0.975;0.971;0.948;0.944;0.981;0.969;0.975;0.872 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.74;13.48;16.28;17.59;17.23;19.07;13.46;21.59;14.03;13.47;17.3;20.02;16.71;19.73;16.29;23.42;20.77;20.29;21.09;13.29;22.02;19.35;17.65;13.99;21.23;26.32;20.33;30.3;19.35;22.85;19.79;14.93;15.91;20.99;14.8;18.38;17.26;18.36;18.2;12.33;18.92;19.05;21.03;19.86;23.17;31.28;40.89;42.74;40.27;14.65;18.32;20.01;22.64;18.92;26.46;26.66;25.26;23.4;22.07;16.99;17.8;27.75;31.58;32.91;27.57;17.47;22.42;18.83;23.14;20.7;23.23;23.65;21.28;20.29;15.89;19.22;20.01;17.88;21.83;16.51;17.79;15.11;19.56;15.98;24.64;28.42;16.2;16.88;27.63;27.69;30.73;18.74;24.9;26.99;23.92;17.15;17.45;16.72;16.21;19.35;23.99;19.06;20.74;18.8;20.63;18.25;17.7;21.79;22.71;24.14;24.23;27.46;14.36;22.73;22.35;24.24;21.03;14.89;14.77;20.91;17.46;24.23;21.48;21.2;15.32;18.39;16.87;20.41;17.57;17.59;18.29;24.08;19.17;15.02;17.07;20.33;18.77;14.73;18.25;15.04;15.52;15.51;14.35;14.25;21.13;14.72;16.4;14.76;14.16;14.78;23.89;25.69;25.87;23.71;28.6;31.49;31.76;31.09;30.73;24.42;26.84;24.74;26.84;26.49;24.91;32.65;36.35;38.45;40.75;25.13;27.53;34.0;37.22;27.64;26.68;25.37;22.06;22.25;23.62;24.2;25.28;24.69;35.72;30.26;34.85;30.36;27.28;43.83;53.26;53.87;57.01;29.28;27.9;24.61;20.4;20.83;37.19;37.14;30.4;35.91;19.23;18.7;18.99;21.74;17.75;18.12;17.37;26.15;22.83;25.54;26.45;23.94;20.6;19.96;19.63;19.16;20.72;19.55;19.92;18.73;23.33;17.95;24.44;27.93;22.44;20.12;18.62;18.2;17.63;18.08;19.18;18.8;18.03;17.77;18.65;18.06;17.8;22.1;22.04;17.12;23.54;17.78;16.6;20.14;17.75;19.48;18.66;16.57;17.43;19.6;16.48;16.15;16.83;17.9;18.19;23.45;19.03;20.57;19.92;19.6;26.1;14.84;15.26;18.89;15.72;25.51;22.66;18.97;16.68;14.6;20.91;19.25;21.62;14.59;14.86;19.37;21.73;15.38;15.38;15.93;15.67;15.2;15.05;15.76;15.48;26.73;14.81;14.79;14.52;16.15;17.85;18.46;23.81;29.34;15.89;14.36;18.49;19.85;21.01;16.92;16.99;14.18;14.89;16.91;18.76;18.58;17.89;17.86;15.53;15.92;17.07;15.0;23.31;20.84;20.42;24.52;14.51;14.42;14.27;19.78;15.08;15.68;16.0;15.1;14.74;15.5;14.75;10.23;14.35;17.05;14.04;14.28;13.4;19.48;23.16;17.95;10.58;17.29;16.1;13.22;18.55;21.79;15.17;17.93;17.49;15.7;13.25;19.08;20.07;15.57;19.61;17.21;16.33;11.6;20.91;18.52;12.14;13.41;12.19;13.22;17.81;18.02;16.14;15.27;17.17;14.72;19.76;17.53;24.37;26.55;25.61;32.37;14.63;13.49;13.19;13.29;12.43;15.09;13.53;17.23;13.58;18.62;18.71;17.62;21.24;15.86;39.71;38.82;44.62;44.32;42.89;31.05;27.41;26.01;24.02;20.17;21.54;25.97;24.82;22.52;46.19;26.86;31.67;30.85;31.46;31.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;10;8;6;10;9;9;12;8;6;8;8;8;9;5;13;10;9;12;9;9;7;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;9;10;8;6;5;8;5;10;15;20 8;11;9;7;5;9;8;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;9;14;20 8;11;9;7;5;9;8;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;8;9;7;5;4;7;4;9;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_C:ILE.112-.;4IVF_C:PHE.113-.;4IVF_C:GLN.114-.;4IVF_C:VAL.115-.;4IVF_C:ALA.116-.;4IVF_C:GLU.117-.;4IVF_C:ASN.118-.;4IVF_C:ASP.146-.;4IVF_C:ARG.149-.;4IVF_D:THR.12-.;4IVF_D:ALA.13-.;4IVF_D:PRO.14-.;4IVF_D:THR.15-.;4IVF_D:PRO.16-.;4IVF_D:ASN.17-.;4IVF_D:GLY.18-.;4IVF_D:TYR.19-.;4IVF_D:LYS.20-.;4IVF_D:ILE.21-.;4IVF_D:PHE.37-.;4IVF_D:ASP.38-.;4IVF_D:LEU.39-.;4IVF_D:SER.40-.;4IVF_D:ASN.42-.;4IVF_D:GLU.43-.;4IVF_D:THR.44-.;4IVF_D:LYS.45-.;4IVF_D:PHE.49-.;4IVF_D:ASN.53-.;4IVF_D:ASN.55-.;4IVF_D:GLY.56-.;4IVF_D:ARG.57-.;4IVF_D:ILE.58-.;4IVF_D:PRO.59-.;4IVF_D:THR.60-.;4IVF_D:SER.76-.;4IVF_D:GLN.77-.;4IVF_D:THR.78-.;4IVF_D:GLY.79-.;4IVF_D:ALA.80-.;4IVF_D:ILE.81-.;4IVF_D:LEU.82-.;4IVF_D:GLN.114-.;4IVF_D:VAL.115-.;4IVF_D:ALA.116-.;4IVF_D:GLY.119-.;4IVF_D:PRO.120-.;4IVF_D:GLY.123-.;4IVF_D:GLN.124-.;4IVF_D:TRP.184-.;4IVF_O:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 15.62;19.29;24.88;18.4;26.19;14.67;14.99;17.02;11.72;14.17;18.47;21.86;21.34;18.72;33.19;20.91;26.29;30.16;26.67;30.27 15.620000839233398;19.290000915527344;24.8799991607666;18.399999618530273;26.190000534057617;14.670000076293945;14.989999771118164;17.020000457763672;11.720000267028809;14.170000076293945;18.469999313354492;21.85999870300293;21.34000015258789;18.720001220703125;33.189998626708984;20.90999984741211;26.290000915527344;30.15999984741211;26.670000076293945;30.270000457763672 17.6200008392334;17.8149995803833;17.869998931884766;17.260001182556152;17.23000144958496;18.720001220703125;19.215001106262207;20.170000076293945;21.215001106262207;20.770000457763672;21.540000915527344;21.030000686645508;20.369999885559082;20.90999984741211;20.685001373291016;21.540000915527344;22.100000381469727;22.059999465942383;22.059999465942383;22.175000190734863 False 20.0 20.0 0.0 0.6454846858978271 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_P 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__3__1.C_1.D__1.O_1.P 4ivf 3 artifact 48 30 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.O;1.P D;D 2;2 4ivf__3__1.P 1 P GSH SMALLMOLECULE cofactor 11 2.0923499999999997;36.93825;83.30265 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 16 1.D_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_44_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_17_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.D_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.CA;1.O D;D 4;2 1.D_44_39;1.D_78_73;1.D_57_52;1.D_58_53;1.D_79_74;1.D_77_72;1.D_17_12;1.D_45_40;1.D_20_15 1.C_112_107;1.C_113_108;1.C_116_111;1.C_117_112;1.C_149_144;1.D_13_8;1.D_15_10;1.D_16_11;1.D_17_12;1.D_18_13;1.D_20_15;1.D_39_34;1.D_42_37;1.D_44_39;1.D_45_40;1.D_55_50;1.D_56_51;1.D_57_52;1.D_58_53;1.D_59_54;1.D_76_71;1.D_77_72;1.D_78_73;1.D_79_74;1.D_115_110;1.D_184_179 15.0 2.76 18.0 1.45 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.96'] ['48.75'] ['0.23'] ['4.28'] ['-26.50'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.01'] ['7.92', '-5.10', '5.64', '-2.22'] ['1.50', '1.47', '1.45', '1.76'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['639', '7200', '29', '471', '1899', '366', '303'] ['113.38', '124.09', '113.84', '115.83', '122.95', '116.54', '112.74'] ['3.41', '2.27', '2.33', '1.73', '1.69', '2.02', '3.47'] ['0.01', '0.00', '0.56', '0.34', '0.01', '0.01', '0.04'] ['2.12', '-2.12', '-2.00', '2.02', '-2.12', '2.14', '2.08'] ['120.61', '119.27', '109.17', '119.34', '119.38', '120.85', '119.95'] ['HSG'] ['1.60'] ['0.48'] ['21'] Fail GSH -141076 111 4IVF__X__GSH 0.937 0.115 32.57 1.0 20.0 1.0 H 301.0 X 2.0 . True 0.242;0.213;0.194;0.197;0.166;0.108;0.087;0.098;0.096;0.094;0.1;0.078;0.095;0.131;0.13;0.073;0.152;0.15;0.11;0.117;0.097;0.101;0.071;0.156;0.203;0.189;0.276;0.259;0.193;0.161;0.203;0.193;0.218;0.157;0.128;0.112;0.108;0.065;0.091;0.093;0.081;0.108;0.119;0.116;0.103 1.921;1.468;0.316;1.131;0.386;-0.488;-1.086;-0.684;-0.743;-0.986;-0.543;-0.896;-0.685;0.007;-0.196;-0.903;-0.334;0.076;-0.422;-0.801;-0.943;-0.826;-1.015;-0.017;1.213;0.46;2.56;2.286;0.303;0.282;1.197;1.063;1.356;-0.003;-0.015;-0.653;-0.4;-1.199;-0.76;-0.817;-0.881;-0.4;-0.205;-0.67;nan 0.988;0.98;0.965;0.978;0.969;0.969;0.97;0.957;0.961;0.964;0.972;0.957;0.963;0.959;0.963;0.985;0.942;0.911;0.958;0.919;0.968;0.976;0.986;0.976;0.975;0.98;0.971;0.971;0.954;0.965;0.973;0.971;0.971;0.975;0.955;0.956;0.972;0.98;0.968;0.966;0.97;0.953;0.976;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.31;8.89;9.09;12.63;15.36;9.18;13.06;14.08;9.84;13.31;10.78;10.44;17.08;17.62;15.61;13.37;22.17;34.37;34.19;36.28;26.5;13.08;12.95;14.38;10.25;9.69;9.51;9.0;13.62;14.99;19.13;14.99;17.38;25.4;13.43;11.1;16.37;16.26;18.8;15.26;17.57;16.89;17.25;23.73;19.51;24.46;19.7;23.82;21.54;14.37;14.71;13.86;14.45;17.19;23.52;22.75;22.84;15.35;20.44;13.26;14.57;12.62;12.35;12.29;12.73;12.37;12.83;16.54;13.14;20.2;18.03;18.17;17.08;13.75;17.07;19.08;27.71;31.15;28.55;14.32;15.39;18.21;17.13;15.76;15.15;15.15;16.03;19.21;14.9;13.72;28.37;32.05;30.5;28.82;23.81;30.45;26.88;27.6;31.04;27.97;27.24;26.58;25.04;27.88;18.54;18.46;19.58;18.89;21.11;23.31;23.27;21.02;19.77;15.36;29.72;25.61;20.94;16.38;18.29;20.33;14.26;23.37;20.7;13.57;19.46;20.76;25.04;21.12;15.18;16.52;16.83;18.14;18.07;14.09;12.81;14.51;9.99;31.66;35.69;37.18;35.68;30.73;31.66;31.87;28.52;26.22;27.26;27.31;24.95;22.96;25.71;23.24;29.57;29.83;31.35;30.37;29.48;29.66;24.89;23.53;22.84;25.53;24.61;25.09;17.87;27.49;25.46;24.12;32.05;32.55;30.58;30.02;21.19;18.48;23.24;20.8;26.18;28.68;22.71;25.63;18.8;21.51;20.56;20.65;17.04;19.87;19.91;12.4;14.64;13.21;12.79;15.58;15.23;14.95;16.15;14.72;11.06;16.22;15.54;17.47;11.1;10.28;12.34;8.01;10.73;13.89;14.23;12.13;9.28;15.89;19.1;16.85;8.72;10.05;15.06;12.41;13.07;14.01;13.66;12.99;10.89;15.12;24.3;8.53;11.31;16.09;18.89;19.69;8.33;21.03;27.69;27.49;22.85;21.25;15.76;14.92;20.03;17.06;20.14;23.81;15.0;12.82;12.43;17.67;11.4;15.58;11.02;12.99;14.33;10.35;10.12;9.93;10.27;15.59;11.42;11.47;9.82;11.6;13.62;10.82;10.96;12.04;14.08;16.94;11.71;12.61;16.93;18.31;13.77;12.45;13.33;13.69;14.87;18.12;13.38;18.02;14.65;13.44;14.39;16.09;19.74;17.52;16.41;13.86;21.7;21.17;13.39;22.64;27.01;27.73;23.24;27.17;27.84;21.92;32.27;16.67;17.56;24.98;19.23;17.12;18.15;19.47;18.23;20.92;20.32;17.1;17.53;27.62;23.48;20.66;16.26;17.01;15.4;20.33;18.75;20.57;33.82;28.46;28.21;32.3;21.86;28.6;32.34;34.51;31.96;21.38;15.1;16.95;18.79;17.66;12.23;12.94;12.55;14.3;17.85;14.78;15.52;16.52;17.35;17.8;21.97;21.19;20.72;22.36;27.3;31.43;37.54;41.69;43.12;45.77;41.19;18.86;22.01;18.56;16.1;24.95;16.87;23.05;22.26;23.18;23.24;23.54;21.62;19.85;20.43;26.69;24.27;27.09;33.87;36.29;33.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;10;8;9;13;12;13;9;12;6;8;8;8;9;5;10;9;8;10;12;9;8;10;8;10;8;6;10;9;5;8;9;10;5;10;6;9;11;12;6;6;15;12;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;7;9;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;20 7;5;9;7;8;12;11;12;8;11;5;7;7;7;8;4;9;8;7;9;11;8;7;9;7;9;7;5;9;8;4;7;8;9;4;9;5;8;10;11;5;5;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_E:VAL.115-.;4IVF_E:ALA.116-.;4IVF_E:GLU.117-.;4IVF_E:PRO.120-.;4IVF_E:ILE.121-.;4IVF_E:TYR.138-.;4IVF_E:ARG.142-.;4IVF_E:TYR.143-.;4IVF_E:ASP.146-.;4IVF_E:ARG.149-.;4IVF_H:ALA.13-.;4IVF_H:PRO.14-.;4IVF_H:THR.15-.;4IVF_H:PRO.16-.;4IVF_H:ASN.17-.;4IVF_H:GLY.18-.;4IVF_H:LYS.20-.;4IVF_H:LEU.39-.;4IVF_H:THR.44-.;4IVF_H:LYS.45-.;4IVF_H:ARG.57-.;4IVF_H:ILE.58-.;4IVF_H:PRO.59-.;4IVF_H:GLN.77-.;4IVF_H:THR.78-.;4IVF_H:GLN.114-.;4IVF_H:VAL.115-.;4IVF_H:ALA.116-.;4IVF_H:GLU.117-.;4IVF_H:ASN.118-.;4IVF_H:GLY.119-.;4IVF_H:PRO.120-.;4IVF_H:ILE.121-.;4IVF_H:GLN.122-.;4IVF_H:GLY.123-.;4IVF_H:GLN.124-.;4IVF_H:ALA.125-.;4IVF_H:ASN.126-.;4IVF_H:HIS.127-.;4IVF_H:PHE.128-.;4IVF_H:ALA.131-.;4IVF_H:ALA.132-.;4IVF_H:TRP.184-.;4IVF_H:ARG.187-.;4IVF_Y:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False X . 2.0 20.0 20.0 0.0 False 33.07;38.42;43.05;46.17;45.23;29.29;26.78;31.01;30.09;33.37;28.89;25.09;22.54;30.56;38.5;22.86;26.29;32.95;33.84;33.43 33.06999969482422;38.42000198364258;43.04999923706055;46.16999816894531;45.22999954223633;29.290000915527344;26.780000686645508;31.010000228881836;30.09000015258789;33.369998931884766;28.889999389648438;25.09000015258789;22.540000915527344;30.559999465942383;38.5;22.85999870300293;26.290000915527344;32.95000076293945;33.84000015258789;33.43000030517578 24.69499969482422;24.020000457763672;24.270000457763672;26.905000686645508;23.869998931884766;27.030000686645508;26.290000915527344;25.53499984741211;26.735000610351562;23.704999923706055;22.95499897003174;20.940000534057617;20.230000495910645;23.049999237060547;25.040000915527344;20.940000534057617;17.984999656677246;16.940000534057617;17.619999885559082;16.09000015258789 False 20.0 20.0 0.0 0.5971543788909912 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_X 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__4__1.E_1.H__1.X_1.Y 4ivf 4 artifact 48 26 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.X;1.Y H;H 2;2 4ivf__4__1.X 1 X GSH SMALLMOLECULE cofactor 11 21.253149999999998;56.34335;25.193 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 1.H_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.H_57_type:water_bridges__donortype:N3__acceptortype:Ng+__protisdon:False;1.H_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_127_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.H_127_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.H_127_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_123_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_142_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.E_142_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_146_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.Y;1.GA H;H 2;4 1.H_57_52;1.H_123_118;1.H_17_12;1.H_127_122;1.E_142_137;1.E_146_141 1.E_116_111;1.E_117_112;1.E_142_137;1.E_146_141;1.E_149_144;1.H_15_10;1.H_16_11;1.H_17_12;1.H_20_15;1.H_39_34;1.H_57_52;1.H_115_110;1.H_119_114;1.H_120_115;1.H_121_116;1.H_122_117;1.H_123_118;1.H_124_119;1.H_126_121;1.H_127_122;1.H_184_179;1.H_187_182 15.0 2.93 18.0 1.57 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['44.27', '50.80'] ['31.42', '22.78'] ['0.32', '0.02'] ['3.81', '4.03'] ['85.94', '-142.47'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.04', '0.00', '0.01'] ['8.44', '-5.71', '5.84', '-2.39'] ['1.52', '1.46', '1.46', '1.76'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '1899', '366', '34', '303'] ['115.83', '122.95', '116.54', '114.19', '112.74'] ['1.73', '1.69', '2.02', '1.12', '3.47'] ['0.10', '0.00', '0.07', '0.59', '0.15'] ['2.90', '-2.13', '2.37', '-3.28', '2.29'] ['120.85', '119.35', '121.33', '110.50', '120.69'] Fail GSH -141077 112 4IVF__Y__GSH 0.956 0.103 23.8 1.0 20.0 1.0 H 302.0 Y 2.0 . True 0.163;0.21;0.193;0.205;0.242;0.213;0.194;0.172;0.096;0.094;0.1;0.1;0.078;0.095;0.131;0.13;0.073;0.103;0.152;0.135;0.126;0.236;0.15;0.158;0.174;0.184;0.11;0.117;0.109;0.076;0.138;0.068;0.097;0.101;0.071;0.087;0.119;0.156;0.203;0.186;0.184;0.177;0.189;0.276;0.259;0.203;0.193;0.128;0.119;0.116;0.115 -0.094;1.207;1.07;0.691;1.921;1.468;0.316;0.452;-0.743;-0.986;-0.598;-0.543;-0.896;-0.685;0.007;-0.196;-0.903;-0.586;-0.334;-0.192;-0.194;1.346;0.076;0.383;0.483;0.184;-0.422;-0.801;-0.515;-1.029;-0.073;-0.984;-0.943;-0.826;-1.015;-0.826;-0.261;-0.017;1.213;0.922;0.952;0.591;0.46;2.56;2.286;1.197;1.063;-0.015;-0.205;-0.67;nan 0.976;0.983;0.965;0.974;0.988;0.98;0.965;0.986;0.961;0.964;0.977;0.972;0.957;0.963;0.959;0.963;0.985;0.951;0.942;0.956;0.955;0.921;0.911;0.912;0.945;0.944;0.958;0.919;0.942;0.982;0.941;0.971;0.968;0.976;0.986;0.962;0.973;0.976;0.975;0.94;0.977;0.984;0.98;0.971;0.971;0.973;0.971;0.955;0.976;0.954;0.937 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.4;19.07;17.22;13.96;22.8;24.28;27.16;26.54;32.04;11.55;16.74;19.37;17.49;15.74;17.43;15.53;14.96;16.05;12.69;16.34;11.64;13.14;16.9;11.53;20.1;18.8;24.25;22.94;9.39;9.97;10.29;13.83;9.23;10.41;15.08;10.91;15.2;12.31;8.89;9.09;12.63;15.36;9.18;13.06;14.08;9.84;13.31;10.78;10.44;17.08;17.62;15.61;13.37;22.17;34.37;34.19;36.28;26.5;15.27;13.06;12.33;14.2;17.2;15.12;18.61;13.24;18.17;17.08;13.75;17.07;19.08;27.71;31.15;28.55;14.32;15.39;18.21;17.13;15.76;15.15;15.15;16.03;19.21;14.9;13.72;30.01;24.06;25.25;27.15;26.45;29.48;29.4;28.37;32.05;30.5;28.82;23.81;30.45;26.88;27.6;31.04;27.97;27.24;26.58;25.04;27.88;18.54;18.46;19.58;18.89;21.11;23.31;23.27;21.02;19.77;15.36;29.72;25.61;20.94;16.38;18.29;20.33;14.26;23.37;20.7;13.57;19.46;20.76;25.04;21.12;22.01;22.86;16.46;19.75;23.19;22.12;21.01;21.29;22.6;21.33;28.77;26.01;15.18;16.52;16.83;18.14;18.07;14.09;12.81;14.51;9.99;17.77;19.83;17.11;19.0;21.35;17.17;20.43;13.36;28.72;29.93;34.82;37.01;26.93;27.74;28.2;28.18;28.28;27.18;26.33;38.72;39.19;34.49;30.1;43.85;46.83;46.84;47.24;31.66;35.69;37.18;35.68;30.73;31.66;31.87;28.52;41.56;40.21;48.61;54.45;34.35;36.55;42.08;43.25;39.34;28.81;47.62;48.59;56.43;41.05;36.17;35.75;31.4;37.27;38.15;48.57;54.99;51.99;57.56;26.22;27.26;27.31;24.95;22.96;25.71;23.24;29.57;29.83;31.35;30.37;29.48;29.66;24.89;23.53;22.84;31.56;30.87;24.18;23.99;30.15;27.06;27.37;24.26;22.54;26.91;21.26;25.31;18.59;24.65;25.42;18.37;26.08;23.38;16.75;21.32;20.45;23.22;23.95;14.86;22.53;21.98;15.76;22.85;25.43;24.95;24.91;25.53;24.61;25.09;17.87;27.49;25.46;24.12;32.05;32.55;30.58;30.02;21.19;18.48;23.24;20.8;26.18;28.68;22.71;25.63;18.8;21.51;20.56;20.65;17.04;19.87;19.91;23.27;22.23;25.37;24.01;25.03;24.3;18.86;18.52;20.52;20.17;11.93;18.37;26.3;12.4;14.64;13.21;12.79;15.58;15.23;14.95;16.15;14.72;11.06;16.22;15.54;17.47;11.1;10.28;12.34;15.21;13.79;16.37;10.78;15.16;13.83;17.18;15.52;9.47;20.11;18.33;15.99;18.11;17.62;18.6;13.96;14.15;8.01;10.73;13.89;14.23;12.13;9.28;15.89;19.1;16.85;8.72;10.05;15.06;12.41;13.07;14.01;13.66;12.99;10.89;15.12;24.3;8.53;12.82;12.43;17.67;11.4;15.58;11.02;12.99;14.33;10.35;10.12;9.93;12.45;13.33;13.69;14.87;15.1;16.95;18.79;17.66;12.23;12.94;12.55;14.3;17.85;14.78;15.52;16.52;17.35;17.8;21.97;21.19;20.72;22.36;27.3;31.43;37.54;41.69;43.12;45.77;41.19;33.07;38.42;43.05;46.17;45.23;29.29;26.78;31.01;30.09;33.37;28.89;25.09;22.54;30.56;38.5;22.86;26.29;32.95;33.84;33.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;10;8;6;10;9;9;12;8;6;8;8;8;9;5;13;10;9;12;9;9;7;9;10;8;10;12;9;9;5;12;9;8;8;7;10;8;5;6;9;10;8;6;5;8;5;15;12;20 9;8;11;9;7;5;9;8;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;9;7;5;4;7;4;14;11;20 9;8;11;9;7;5;9;8;8;11;7;5;7;7;7;8;4;12;9;8;11;8;8;6;8;9;7;9;11;8;8;4;11;8;7;7;6;9;7;4;5;8;9;7;5;4;7;4;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IVF_E:GLU.109-.;4IVF_E:ILE.112-.;4IVF_E:PHE.113-.;4IVF_E:GLN.114-.;4IVF_E:VAL.115-.;4IVF_E:ALA.116-.;4IVF_E:GLU.117-.;4IVF_E:ASN.118-.;4IVF_E:ASP.146-.;4IVF_E:ARG.149-.;4IVF_H:THR.12-.;4IVF_H:ALA.13-.;4IVF_H:PRO.14-.;4IVF_H:THR.15-.;4IVF_H:PRO.16-.;4IVF_H:ASN.17-.;4IVF_H:GLY.18-.;4IVF_H:TYR.19-.;4IVF_H:LYS.20-.;4IVF_H:ILE.21-.;4IVF_H:PHE.37-.;4IVF_H:ASP.38-.;4IVF_H:LEU.39-.;4IVF_H:SER.40-.;4IVF_H:ASN.42-.;4IVF_H:GLU.43-.;4IVF_H:THR.44-.;4IVF_H:LYS.45-.;4IVF_H:PHE.49-.;4IVF_H:ASN.53-.;4IVF_H:ASN.55-.;4IVF_H:GLY.56-.;4IVF_H:ARG.57-.;4IVF_H:ILE.58-.;4IVF_H:PRO.59-.;4IVF_H:THR.60-.;4IVF_H:SER.76-.;4IVF_H:GLN.77-.;4IVF_H:THR.78-.;4IVF_H:GLY.79-.;4IVF_H:ALA.80-.;4IVF_H:ILE.81-.;4IVF_H:GLN.114-.;4IVF_H:VAL.115-.;4IVF_H:ALA.116-.;4IVF_H:GLY.119-.;4IVF_H:PRO.120-.;4IVF_H:GLY.123-.;4IVF_H:TRP.184-.;4IVF_H:ARG.187-.;4IVF_X:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False Y . 2.0 20.0 20.0 0.0 False 18.86;22.01;18.56;16.1;24.95;16.87;23.05;22.26;23.18;23.24;23.54;21.62;19.85;20.43;26.69;24.27;27.09;33.87;36.29;33.28 18.85999870300293;22.010000228881836;18.559999465942383;16.100000381469727;24.94999885559082;16.869998931884766;23.049999237060547;22.260000228881836;23.18000030517578;23.240001678466797;23.540000915527344;21.6200008392334;19.849998474121094;20.43000030517578;26.690000534057617;24.270000457763672;27.09000015258789;33.869998931884766;36.290000915527344;33.28000259399414 16.049999237060547;18.079999923706055;17.56999969482422;16.684999465942383;18.579999923706055;19.654998779296875;21.105000495910645;23.049999237060547;23.145000457763672;23.339999198913574;24.94999885559082;25.260000228881836;24.929999351501465;25.09000015258789;23.369998931884766;25.67000102996826;28.68000030517578;27.309999465942383;28.520000457763672;26.220001220703125 False 20.0 20.0 0.0 0.6798844337463379 10.79002332687378 2.2 0.2234 0.1559 1.9 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.22 1.07 16087.0 0.9535667739587744 24.49147722586957 21.73000144958496 2.2 2.2 1.100 4IVF True 0.0674999999999999 False False 4IVF_GSH_Y 4ivf 2013-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.2 4ivf__4__1.E_1.H__1.X_1.Y 4ivf 4 artifact 48 26 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.X;1.Y H;H 2;2 4ivf__4__1.Y 1 Y GSH SMALLMOLECULE cofactor 11 25.0572;58.833749999999995;27.449150000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 15 1.H_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.H_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.H_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.H_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_117_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.E;1.H E;H 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A5E437 1.GA;1.X H;H 4;2 1.E_117_112;1.H_78_73;1.H_57_52;1.H_58_53;1.H_79_74;1.H_77_72;1.H_17_12;1.H_45_40;1.H_20_15 1.E_112_107;1.E_113_108;1.E_116_111;1.E_117_112;1.H_13_8;1.H_15_10;1.H_16_11;1.H_17_12;1.H_18_13;1.H_20_15;1.H_39_34;1.H_42_37;1.H_44_39;1.H_45_40;1.H_55_50;1.H_56_51;1.H_57_52;1.H_58_53;1.H_59_54;1.H_76_71;1.H_77_72;1.H_78_73;1.H_79_74;1.H_81_76;1.H_115_110;1.H_184_179 15.0 2.85 18.0 1.62 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.04', '0.00'] ['8.29', '-5.41', '5.52'] ['1.51', '1.47', '1.45'] ['O12,C1,O11', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['7200', '471', '34'] ['124.09', '115.83', '114.19'] ['2.27', '1.73', '1.12'] ['0.00', '0.04', '1.47'] ['-2.42', '2.86', '-4.06'] ['118.60', '120.78', '109.62'] Fail GSH -145458 213 4NHW__E__GSH 0.901 0.163 67.24 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.101;0.079;0.122;0.094;0.103;0.068;0.135;0.092;0.072;0.135;0.134;0.103;0.114;0.111;0.168;0.192;0.219;0.273;0.209;0.101;0.088;0.183;0.118;0.071;0.087;0.116;0.099;0.132;0.075;0.083;0.193;0.143;0.142;0.123;0.249;0.202;0.156;0.22;0.17;0.135;0.144;0.156;0.216;0.12;0.247;0.17;0.124 -0.353;-0.612;-0.034;-0.501;-0.656;-0.925;-0.183;-0.448;-0.856;-0.183;0.079;-0.417;-0.196;-0.476;0.965;1.137;1.058;3.01;1.59;-0.444;-0.582;0.289;-0.048;-0.921;-0.651;0.012;-0.595;0.08;-0.757;-0.615;1.3;0.434;-0.193;0.015;2.429;1.597;0.429;1.931;0.188;0.228;0.556;0.429;1.716;0.133;2.433;0.933;-0.438 0.975;0.968;0.966;0.976;0.957;0.971;0.963;0.991;0.984;0.978;0.983;0.961;0.964;0.973;0.975;0.945;0.95;0.961;0.946;0.985;0.983;0.976;0.972;0.969;0.972;0.943;0.949;0.973;0.984;0.993;0.969;0.989;0.983;0.986;0.965;0.976;0.986;0.988;0.968;0.952;0.927;0.988;0.987;0.976;0.98;0.961;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 45.83;56.22;52.92;48.55;49.07;49.42;50.53;45.15;57.75;61.62;63.83;63.69;55.06;46.33;66.63;49.49;57.77;57.67;65.48;55.96;61.89;75.99;71.37;61.91;51.66;49.74;56.39;63.86;56.87;68.33;55.71;66.59;62.13;63.75;62.28;57.01;62.1;66.81;58.15;72.78;67.64;79.73;88.23;85.16;91.96;98.96;66.81;51.39;48.77;51.14;61.71;53.97;47.0;50.49;46.19;46.08;45.84;46.09;65.85;56.47;69.77;62.94;79.18;44.32;44.95;50.52;46.5;54.02;41.56;49.61;49.9;47.1;51.5;51.88;49.86;43.53;47.93;41.66;44.47;38.63;42.24;44.53;46.15;46.99;43.4;41.59;37.17;42.23;42.77;42.21;50.38;43.31;46.71;64.28;60.15;59.26;54.75;60.48;59.14;54.25;59.47;74.94;70.18;69.49;66.76;74.82;87.21;69.08;74.91;61.71;69.22;80.43;63.92;68.63;72.01;64.47;73.35;76.99;96.8;106.09;70.96;86.61;100.22;84.08;111.89;81.87;80.02;128.4;88.54;103.75;88.23;75.45;87.85;86.88;97.34;85.05;103.82;111.29;92.36;85.06;88.04;111.93;98.79;93.91;99.85;86.13;113.81;126.85;104.23;102.26;106.27;91.17;87.37;108.41;104.74;100.16;57.99;63.89;67.23;74.85;66.68;66.13;72.75;73.69;63.65;70.14;63.6;61.65;59.9;69.33;70.63;61.34;70.16;70.23;68.92;79.84;82.65;109.78;100.42;140.72;64.52;63.42;57.08;55.18;60.08;57.15;67.8;57.58;49.42;51.02;51.65;50.09;55.66;56.17;59.59;51.48;63.87;48.96;59.41;55.83;56.86;62.05;59.11;50.79;82.4;68.17;73.22;58.62;57.39;69.21;50.78;61.01;64.38;48.6;51.26;54.71;68.97;59.71;57.82;62.87;51.69;46.58;54.41;52.94;57.83;57.61;69.46;45.82;44.11;40.55;49.65;50.66;48.02;56.4;53.37;42.32;53.17;52.15;47.02;41.12;42.6;42.91;52.13;42.09;45.04;35.03;45.41;40.38;45.45;45.66;51.6;50.65;42.58;57.02;39.44;42.64;42.79;41.45;41.58;47.63;54.05;56.55;52.65;45.65;49.03;37.9;42.43;42.06;39.87;44.31;44.65;43.47;36.83;38.16;49.53;49.83;49.34;35.53;31.62;38.32;41.24;37.6;38.67;40.24;41.9;39.85;37.91;50.56;44.68;40.89;36.51;42.13;43.95;45.01;45.58;39.9;46.81;58.99;59.26;48.43;54.01;59.38;60.55;80.72;64.19;77.31;73.33;79.14;80.79;84.57;93.07;58.41;64.14;64.99;60.36;69.46;51.04;81.98;74.04;70.72;70.86;96.79;105.83;39.23;43.03;35.35;40.82;42.62;43.56;46.69;46.29;37.81;32.22;42.02;37.92;36.78;51.12;47.53;53.83;41.84;40.97;39.51;36.75;42.63;40.12;41.62;41.57;45.08;39.98;38.32;38.96;44.14;41.88;41.96;45.07;41.56;47.12;43.71;47.89;45.79;47.73;46.3;46.33;50.72;54.71;47.81;54.77;43.61;51.25;60.05;75.51;67.02;68.46;85.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;13;12;7;12;6;7;12;9;8;8;10;6;11;12;8;8;9;8;10;12;9;9;5;9;9;8;6;9;8;10;7;9;6;9;6;10;8;13;9;9;15;6;8;10 12;4;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;7;7;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12;8;8;14;5;7;9 12;4;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;7;7;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12;8;8;14;5;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHW_A:TYR.27-.;4NHW_A:GLY.28-.;4NHW_A:VAL.29-.;4NHW_A:TYR.30-.;4NHW_A:ARG.31-.;4NHW_A:SER.32-.;4NHW_A:ARG.33-.;4NHW_A:ALA.34-.;4NHW_A:SER.35-.;4NHW_A:ARG.36-.;4NHW_A:ASN.37-.;4NHW_A:VAL.53-.;4NHW_A:VAL.54-.;4NHW_A:GLN.55-.;4NHW_A:ALA.56-.;4NHW_A:HIS.57-.;4NHW_A:ARG.58-.;4NHW_A:VAL.59-.;4NHW_A:PRO.62-.;4NHW_A:ASN.70-.;4NHW_A:THR.71-.;4NHW_A:LYS.72-.;4NHW_A:PHE.76-.;4NHW_A:ASN.80-.;4NHW_A:MET.82-.;4NHW_A:GLY.83-.;4NHW_A:LEU.84-.;4NHW_A:ILE.85-.;4NHW_A:PRO.86-.;4NHW_A:ALA.87-.;4NHW_A:LEU.95-.;4NHW_A:THR.96-.;4NHW_A:GLU.97-.;4NHW_A:SER.98-.;4NHW_A:LEU.99-.;4NHW_A:ALA.100-.;4NHW_A:ASN.101-.;4NHW_A:ALA.132-.;4NHW_A:GLU.136-.;4NHW_A:VAL.140-.;4NHW_A:TYR.202-.;4NHW_B:ASN.126-.;4NHW_B:MET.129-.;4NHW_B:TRP.130-.;4NHW_B:ALA.132-.;4NHW_B:THR.133-.;4NHW_B:GLU.134-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 60.48;70.99;57.16;54.57;54.5;47.66;55.39;62.8;51.69;57.07;87.07;52.87;55.28;70.85;66.47;71.3;72.16;144.09;88.27;64.23 60.480003356933594;70.98999786376953;57.15999984741211;54.56999969482422;54.5;47.65999984741211;55.38999938964844;62.79999923706055;51.689998626708984;57.06999969482422;87.06999969482422;52.869998931884766;55.28000259399414;70.85000610351562;66.47000122070312;71.30000305175781;72.15999603271484;144.08999633789062;88.2699966430664;64.22999572753906 49.279998779296875;50.21000099182129;49.64999771118164;48.02000045776367;49.73999786376953;54.029998779296875;54.40999984741211;56.54999923706055;59.545000076293945;57.81999969482422;60.560001373291016;62.2549991607666;59.709999084472656;60.23000144958496;57.3849983215332;64.30500030517578;66.47000122070312;69.33000183105469;70.18000030517578;70.62999725341797 False 20.0 20.0 0.0 0.4568805694580078 1.8725132942199707 2.0 0.2255 0.1728 1.1 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 5.82 7045.0 1.242419923798769 62.28184439894515 55.22999954223633 2.0 2.0 1.100 4NHW True 0.0527 False False 4NHW_GSH_E 4nhw 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.0 4nhw__1__1.A_1.B__1.E 4nhw 1 artifact 26 16 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.E A 2 4nhw__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 110.97579999999998;0.7212000000000002;-14.6391 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 26 16 1.A_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_36_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_33_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_84_type:hydrophobic_contacts;1.A_99_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_133_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.I;1.J A;B 3;3 1.A_36_13;1.A_96_73;1.A_57_34;1.A_56_33;1.A_85_62;1.A_71_48;1.A_97_74;1.A_99_76;1.A_33_10;1.A_84_61;1.A_98_75;1.B_133_110 1.A_31_8;1.A_32_9;1.A_33_10;1.A_34_11;1.A_36_13;1.A_54_31;1.A_55_32;1.A_56_33;1.A_57_34;1.A_58_35;1.A_71_48;1.A_72_49;1.A_83_60;1.A_84_61;1.A_85_62;1.A_86_63;1.A_96_73;1.A_97_74;1.A_98_75;1.A_99_76;1.A_101_78;1.A_136_113;1.A_202_173;1.B_129_106;1.B_133_110;1.B_134_111 15.0 0.72 18.0 0.94 23.0 Fail GSH -145459 214 4NHW__F__GSH 0.858 0.173 73.98 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.176;0.209;0.149;0.22;0.208;0.166;0.179;0.114;0.122;0.123;0.092;0.156;0.116;0.09;0.116;0.132;0.126;0.12;0.111;0.085;0.157;0.146;0.091;0.081;0.11;0.116;0.071;0.123;0.089;0.109;0.094;0.111;0.096;0.157;0.145;0.184;0.156;0.218;0.189;0.151;0.247;0.132;0.156;0.087 0.746;1.587;0.796;1.931;1.636;0.133;0.234;-0.196;0.091;-0.36;-0.515;0.127;-0.002;-0.549;-0.464;0.048;0.046;-0.075;-0.476;-0.578;0.551;-0.021;-0.603;-0.712;-0.711;-0.089;-0.921;0.009;-0.444;-0.393;-0.699;-0.126;-0.374;0.575;0.471;0.378;0.579;1.804;1.355;0.349;2.433;-0.329;0.651;-0.649 0.984;0.982;0.967;0.988;0.972;0.975;0.958;0.984;0.969;0.939;0.983;0.932;0.982;0.976;0.974;0.972;0.977;0.981;0.965;0.979;0.932;0.949;0.989;0.98;0.943;0.969;0.955;0.939;0.949;0.967;0.984;0.98;0.965;0.968;0.963;0.97;0.988;0.985;0.971;0.97;0.98;0.978;0.949;0.96 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.62;39.42;36.42;37.07;35.59;39.12;48.32;38.02;32.72;37.69;36.95;36.51;32.68;39.93;44.67;60.87;40.21;42.22;41.91;44.16;41.17;43.4;37.22;41.98;50.91;45.64;40.83;49.57;51.44;56.33;36.51;42.13;43.95;45.01;45.58;36.16;45.2;45.08;54.07;45.55;45.86;49.96;37.77;50.93;45.32;56.23;53.47;63.0;65.91;67.99;65.6;70.33;79.48;47.87;58.12;69.79;117.05;148.72;124.62;112.66;47.02;55.26;47.83;48.24;45.23;58.63;50.05;55.03;52.76;59.61;56.42;52.63;46.81;53.69;56.69;53.71;56.08;55.97;59.82;55.77;64.11;57.84;48.0;56.86;62.25;69.65;70.9;60.84;74.8;76.83;43.04;39.32;44.37;44.8;51.55;44.1;51.02;52.29;40.81;44.35;45.36;48.67;53.88;53.52;56.39;64.03;62.36;49.41;46.0;38.69;42.53;37.31;40.62;44.35;42.47;48.5;45.95;44.51;43.62;41.85;51.86;41.77;41.89;39.41;43.14;42.19;32.89;44.72;49.54;35.82;34.41;39.24;41.74;38.92;43.09;38.06;38.37;57.06;45.18;51.0;44.26;46.04;49.44;53.23;56.24;43.5;55.12;57.43;70.78;62.33;64.49;52.31;50.93;55.09;58.3;52.6;67.35;68.32;59.69;54.74;52.71;68.01;60.04;58.17;65.58;52.54;58.88;60.42;65.86;73.26;86.43;111.26;78.19;94.23;86.11;62.35;67.68;65.47;72.72;68.11;81.94;91.02;80.3;102.36;115.38;82.24;51.84;48.51;44.15;49.11;53.74;48.81;48.37;46.37;44.25;50.18;50.56;55.52;51.62;50.79;59.73;58.76;54.61;55.89;62.69;55.7;55.23;74.01;80.93;84.64;49.56;48.04;58.37;50.89;52.13;43.7;52.32;46.42;49.2;50.35;43.06;50.39;56.48;55.55;54.66;42.2;56.68;72.31;59.18;58.52;48.88;72.23;54.2;59.65;78.36;71.83;63.69;71.37;56.87;59.9;59.7;58.13;67.5;48.32;46.42;67.92;75.24;58.43;71.39;50.24;55.69;47.41;48.85;55.0;45.56;52.27;64.79;46.23;48.66;47.74;48.96;59.0;48.58;45.95;43.78;51.17;46.41;43.24;38.27;42.6;41.77;42.05;39.83;41.01;36.5;41.91;53.03;39.25;43.82;50.09;46.61;51.3;49.52;53.66;41.68;36.51;38.78;40.12;39.28;41.16;48.39;52.21;55.71;33.28;37.0;44.03;41.49;35.68;39.42;34.79;37.82;36.0;39.07;40.18;41.96;50.06;47.22;36.39;32.85;36.09;39.07;36.78;36.13;37.18;41.95;35.91;41.07;40.6;37.48;40.02;41.96;45.07;41.56;47.12;43.71;40.2;42.79;42.65;45.03;44.76;51.89;54.43;52.21;67.53;62.42;57.95;67.76;81.42;60.73;74.65;64.96;48.32;56.28;50.74;57.2;55.07;53.07;62.65;66.66;82.11;59.89;80.32;74.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;15;6;8;10;10;8;13;12;7;12;6;7;12;9;8;8;10;6;11;12;9;8;10;12;9;9;5;9;9;8;6;9;8;10;7;9;6;9;6;10;8;13 8;8;14;5;7;9;9;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12 8;8;14;5;7;9;9;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHW_A:ASN.126-.;4NHW_A:MET.129-.;4NHW_A:TRP.130-.;4NHW_A:ALA.132-.;4NHW_A:THR.133-.;4NHW_A:GLU.134-.;4NHW_A:LYS.169-.;4NHW_B:VAL.29-.;4NHW_B:TYR.30-.;4NHW_B:ARG.31-.;4NHW_B:SER.32-.;4NHW_B:ARG.33-.;4NHW_B:ALA.34-.;4NHW_B:SER.35-.;4NHW_B:ARG.36-.;4NHW_B:ASN.37-.;4NHW_B:VAL.53-.;4NHW_B:VAL.54-.;4NHW_B:GLN.55-.;4NHW_B:ALA.56-.;4NHW_B:HIS.57-.;4NHW_B:ARG.58-.;4NHW_B:ASN.70-.;4NHW_B:THR.71-.;4NHW_B:LYS.72-.;4NHW_B:PHE.76-.;4NHW_B:ASN.80-.;4NHW_B:MET.82-.;4NHW_B:GLY.83-.;4NHW_B:LEU.84-.;4NHW_B:ILE.85-.;4NHW_B:PRO.86-.;4NHW_B:ALA.87-.;4NHW_B:LEU.95-.;4NHW_B:THR.96-.;4NHW_B:GLU.97-.;4NHW_B:SER.98-.;4NHW_B:LEU.99-.;4NHW_B:ALA.100-.;4NHW_B:ASN.101-.;4NHW_B:ALA.132-.;4NHW_B:GLU.136-.;4NHW_B:VAL.140-.;4NHW_B:TYR.202-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 71.74;68.49;63.86;49.96;60.44;74.58;64.49;60.64;57.65;60.53;82.83;73.6;64.32;57.11;69.91;73.13;79.94;171.3;81.07;94.06 71.73999786376953;68.48999786376953;63.86000061035156;49.96000289916992;60.44000244140625;74.58000183105469;64.48999786376953;60.63999938964844;57.64999771118164;60.529998779296875;82.83000183105469;73.5999984741211;64.31999969482422;57.1099967956543;69.91000366210938;73.12999725341797;79.94000244140625;171.3000030517578;81.06999969482422;94.05999755859375 48.96000289916992;48.90500068664551;48.58000183105469;48.03000068664551;48.31999969482422;52.880001068115234;52.90500068664551;56.400001525878906;59.71500015258789;56.39500045776367;57.09499931335449;57.1099967956543;56.38999938964844;55.119998931884766;54.8700008392334;57.53999900817871;58.595001220703125;59.71500015258789;60.040000915527344;60.23000144958496 False 20.0 20.0 0.0 0.4288716316223144 1.8725132942199707 2.0 0.2255 0.1728 1.1 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 5.82 7045.0 1.242419923798769 62.28184439894515 55.22999954223633 2.0 2.0 1.100 4NHW True 0.0527 False False 4NHW_GSH_F 4nhw 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.0 4nhw__1__1.A_1.B__1.F 4nhw 1 artifact 24 13 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.F B 2 4nhw__1__1.F 1 F GSH SMALLMOLECULE cofactor 10 96.13340000000002;17.13275;-25.298300000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 13 1.A_134_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_96_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_33_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_84_type:hydrophobic_contacts;1.B_99_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_36_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.J B 3 1.B_56_33;1.B_36_13;1.B_57_34;1.B_85_62;1.B_96_73;1.B_98_75;1.B_84_61;1.B_99_76;1.B_33_10;1.A_134_111 1.A_129_106;1.A_133_110;1.A_134_111;1.B_31_8;1.B_32_9;1.B_33_10;1.B_34_11;1.B_36_13;1.B_54_31;1.B_55_32;1.B_56_33;1.B_57_34;1.B_71_48;1.B_83_60;1.B_84_61;1.B_85_62;1.B_86_63;1.B_96_73;1.B_97_74;1.B_98_75;1.B_99_76;1.B_101_78;1.B_136_113;1.B_202_175 15.0 0.9 18.0 0.95 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '117', '843', '285', '285'] ['62.49', '30.34', '52.01', '64.42', '64.15'] ['50.12', '18.57', '23.85', '17.73', '17.27'] ['14.88', '9.45', '0.32', '15.21', '18.89'] ['0.00', '0.85', '4.98', '0.00', '0.00'] ['-33.15', '-37.05', '144.46', '-68.43', '112.25'] ['CB1,CA1,C1'] ['93'] ['110.30'] ['2.38'] ['0.08'] ['2.38'] ['115.98'] Fail GSH -145460 215 4NHW__G__GSH 0.929 0.106 52.75 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.126;0.081;0.14;0.156;0.163;0.146;0.07;0.126;0.081;0.087;0.087;0.079;0.081;0.156;0.113;0.111;0.171;0.103;0.093;0.106;0.097;0.154;0.13;0.092;0.122;0.101;0.07;0.085;0.203;0.117;0.069;0.09;0.075;0.112;0.099;0.141;0.094;0.149;0.117;0.146;0.176;0.227;0.176;0.141;0.242;0.159;0.106;0.274;0.117;0.153;0.252;0.167;0.221;0.18;0.118;0.122 -0.05;-0.652;0.444;0.358;0.872;0.353;-0.891;0.137;-0.578;-0.74;-0.649;-1.01;-0.703;0.127;-0.058;-0.19;0.349;-0.413;-0.619;-0.357;-0.684;0.704;0.099;-0.818;-0.034;-0.301;-0.937;-0.638;0.563;-0.068;-0.952;-0.596;-0.68;-0.333;-0.596;0.399;-0.411;0.413;-0.046;-0.139;0.921;1.986;1.113;0.19;2.34;0.038;-0.357;2.933;-0.015;0.381;2.376;1.208;1.95;1.118;-0.519;-0.547 0.947;0.917;0.938;0.92;0.91;0.985;0.989;0.984;0.966;0.964;0.976;0.954;0.981;0.955;0.975;0.965;0.964;0.982;0.976;0.974;0.977;0.96;0.972;0.974;0.98;0.982;0.988;0.974;0.973;0.974;0.971;0.962;0.979;0.983;0.983;0.986;0.992;0.978;0.966;0.97;0.988;0.948;0.984;0.973;0.974;0.963;0.964;0.922;0.939;0.985;0.977;0.976;0.983;0.975;0.978;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 93.21;83.77;81.87;88.21;86.4;95.07;96.41;84.73;95.12;91.42;90.86;82.67;88.56;107.51;111.77;99.74;110.92;113.51;101.31;97.3;81.42;81.54;93.91;84.57;109.4;108.53;82.74;76.52;80.19;93.72;74.11;79.42;62.88;73.88;64.73;80.01;119.77;136.98;99.18;68.29;62.1;60.71;59.92;63.0;60.12;56.77;65.4;67.33;61.4;66.82;83.57;64.43;50.86;51.09;47.04;49.64;56.36;56.38;45.35;51.12;54.74;52.34;51.0;50.65;52.49;58.84;57.2;59.66;49.73;62.16;57.91;54.85;41.93;57.5;55.66;53.73;46.62;58.17;55.07;49.34;50.38;65.53;71.72;61.96;89.41;97.98;54.88;56.3;48.18;46.84;52.97;46.52;41.53;44.61;56.9;44.61;42.43;51.92;53.07;64.36;67.83;61.09;62.75;45.93;38.65;42.96;46.83;42.97;44.93;42.95;47.44;47.89;49.07;41.74;49.93;42.5;41.08;41.18;35.83;47.29;40.92;40.29;40.27;43.28;47.11;41.42;38.29;45.65;44.0;45.94;48.5;44.41;48.65;55.72;52.17;61.82;48.22;51.36;56.85;46.97;51.18;62.46;45.41;48.56;58.89;75.36;76.27;53.62;53.57;56.65;54.71;50.42;53.61;57.4;48.26;57.3;56.51;50.62;61.51;65.14;48.24;50.97;62.88;56.88;61.44;72.1;91.31;109.29;96.85;85.78;70.4;52.03;58.76;58.59;66.3;58.72;59.95;64.54;62.99;56.93;54.96;59.23;61.3;52.03;67.16;66.24;58.87;72.91;64.51;60.51;72.08;68.54;70.24;71.17;67.36;66.85;54.39;49.92;55.74;55.59;52.15;57.65;52.15;61.42;47.95;48.42;48.48;59.31;46.32;49.94;53.43;57.03;58.91;47.52;58.56;60.43;90.91;118.76;113.71;86.91;56.22;57.07;51.05;53.89;52.3;51.93;54.35;47.2;49.03;48.11;49.1;61.2;49.67;54.57;58.43;41.68;54.49;51.51;48.93;48.93;58.58;68.37;52.78;52.17;63.69;57.95;68.67;55.04;52.08;51.12;49.69;42.88;51.27;49.85;44.6;43.88;52.2;54.11;51.58;46.82;44.68;46.43;46.09;48.18;43.33;53.0;61.63;39.26;50.1;54.07;41.26;55.56;47.43;48.27;48.07;43.37;48.73;45.4;46.65;45.66;37.41;48.59;45.28;53.5;51.51;48.99;47.6;43.27;55.48;51.32;45.18;43.99;46.06;58.92;38.53;38.92;41.1;40.52;37.94;44.4;71.4;54.72;46.8;39.78;38.31;40.81;38.09;36.66;38.28;37.31;46.71;46.03;37.41;39.83;40.32;42.01;42.62;39.04;47.55;43.49;40.93;37.87;40.41;41.05;42.3;40.92;41.67;46.52;42.94;43.23;42.63;38.5;42.37;45.08;40.19;36.52;39.32;47.91;59.68;45.44;48.71;52.45;49.82;75.28;63.39;55.17;56.31;58.62;64.05;65.47;66.31;112.98;93.51;95.11;94.79;99.67;120.96;118.38;93.22;53.89;53.37;53.94;61.96;47.37;49.37;62.22;71.14;74.05;66.02;92.36;81.74;39.28;43.93;45.82;41.7;39.95;43.1;53.29;46.21;41.24;38.06;33.31;34.59;34.63;43.68;47.8;53.23;36.17;41.76;36.93;43.54;35.22;39.74;43.9;37.26;45.02;43.52;40.4;49.45;46.65;45.28;36.32;37.7;36.24;42.45;42.29;37.13;36.39;41.95;49.19;52.53;43.34;57.21;47.39;46.14;52.42;45.08;44.0;47.06;54.98;60.76;68.26;49.31;54.08;44.75;50.96;65.2;60.34;100.26;113.34;125.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;6;9;6;9;7;8;5;8;13;12;7;12;6;7;12;9;8;8;10;6;11;12;8;8;9;8;10;12;9;9;5;9;9;8;6;9;8;10;7;9;6;9;6;10;8;9;13;9;9;15;6;8;10;10 8;5;5;8;5;8;6;7;4;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;7;7;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;8;12;8;8;14;5;7;9;9 8;5;5;8;5;8;6;7;4;7;12;11;6;11;5;6;11;8;7;7;9;5;10;11;7;7;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;8;12;8;8;14;5;7;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHW_A:LEU.63-.;4NHW_A:ALA.64-.;4NHW_A:ALA.65-.;4NHW_A:ASP.66-.;4NHW_A:ALA.67-.;4NHW_A:LEU.69-.;4NHW_A:SER.73-.;4NHW_A:PRO.74-.;4NHW_C:GLY.28-.;4NHW_C:VAL.29-.;4NHW_C:TYR.30-.;4NHW_C:ARG.31-.;4NHW_C:SER.32-.;4NHW_C:ARG.33-.;4NHW_C:ALA.34-.;4NHW_C:SER.35-.;4NHW_C:ARG.36-.;4NHW_C:ASN.37-.;4NHW_C:VAL.53-.;4NHW_C:VAL.54-.;4NHW_C:GLN.55-.;4NHW_C:ALA.56-.;4NHW_C:HIS.57-.;4NHW_C:ARG.58-.;4NHW_C:VAL.59-.;4NHW_C:PRO.62-.;4NHW_C:ASN.70-.;4NHW_C:THR.71-.;4NHW_C:LYS.72-.;4NHW_C:PHE.76-.;4NHW_C:ASN.80-.;4NHW_C:MET.82-.;4NHW_C:GLY.83-.;4NHW_C:LEU.84-.;4NHW_C:ILE.85-.;4NHW_C:PRO.86-.;4NHW_C:ALA.87-.;4NHW_C:LEU.95-.;4NHW_C:THR.96-.;4NHW_C:GLU.97-.;4NHW_C:SER.98-.;4NHW_C:LEU.99-.;4NHW_C:ALA.100-.;4NHW_C:ASN.101-.;4NHW_C:ALA.132-.;4NHW_C:GLU.136-.;4NHW_C:VAL.140-.;4NHW_C:LEU.144-.;4NHW_C:TYR.202-.;4NHW_D:ASN.126-.;4NHW_D:MET.129-.;4NHW_D:TRP.130-.;4NHW_D:ALA.132-.;4NHW_D:THR.133-.;4NHW_D:GLU.134-.;4NHW_D:LYS.169-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 50.22;46.44;48.49;43.28;43.29;44.05;54.36;49.56;48.48;54.0;55.91;49.42;45.2;56.83;58.43;60.45;55.2;68.37;64.6;58.4 50.220001220703125;46.44000244140625;48.4900016784668;43.28000259399414;43.290000915527344;44.04999923706055;54.36000061035156;49.560001373291016;48.480003356933594;54.0;55.90999984741211;49.42000198364258;45.20000076293945;56.82999801635742;58.43000030517578;60.45000076293945;55.20000076293945;68.37000274658203;64.5999984741211;58.400001525878906 46.435001373291016;47.084999084472656;46.43000030517578;46.435001373291016;46.435001373291016;48.60000038146973;49.42000198364258;52.20000076293945;52.98000144958496;51.119998931884766;52.970001220703125;52.78000259399414;51.75000190734863;51.58000183105469;51.05999946594238;53.6099967956543;55.040000915527344;57.400001525878906;58.7400016784668;58.65500068664551 False 20.0 20.0 0.0 0.5131134986877441 1.8725132942199707 2.0 0.2255 0.1728 1.1 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 5.82 7045.0 1.242419923798769 62.28184439894515 55.22999954223633 2.0 2.0 1.100 4NHW True 0.0527 False False 4NHW_GSH_G 4nhw 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.0 4nhw__2__1.C_1.D__1.G 4nhw 2 artifact 25 15 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.G C 2 4nhw__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 126.60594999999998;-10.0497;6.6128 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 25 15 1.C_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_96_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_36_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_33_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_84_type:hydrophobic_contacts;1.C_99_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_134_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.K C 3 1.C_36_13;1.C_96_73;1.C_57_34;1.C_56_33;1.C_85_62;1.C_71_48;1.C_97_74;1.C_99_76;1.C_33_10;1.C_84_61;1.C_98_75;1.D_134_119 1.C_31_8;1.C_32_9;1.C_33_10;1.C_34_11;1.C_36_13;1.C_54_31;1.C_55_32;1.C_56_33;1.C_57_34;1.C_58_35;1.C_71_48;1.C_83_60;1.C_84_61;1.C_85_62;1.C_86_63;1.C_96_73;1.C_97_74;1.C_98_75;1.C_99_76;1.C_101_78;1.C_136_113;1.C_202_174;1.D_129_114;1.D_133_118;1.D_134_119 15.0 0.77 18.0 0.77 23.0 ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.03'] ['2.00'] ['119.70'] Fail GSH -145461 216 4NHW__H__GSH 0.928 0.128 64.25 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.187;0.245;0.175;0.242;0.236;0.184;0.111;0.121;0.11;0.083;0.152;0.137;0.076;0.157;0.15;0.08;0.105;0.08;0.088;0.115;0.173;0.075;0.07;0.14;0.119;0.098;0.148;0.066;0.157;0.109;0.186;0.1;0.148;0.164;0.227;0.205;0.251;0.218;0.182;0.221;0.147;0.108;0.104 0.921;2.248;1.391;2.34;2.153;0.378;-0.697;-0.054;-0.552;-0.668;0.068;0.388;-0.788;0.142;0.333;-0.881;-0.377;-0.936;-0.522;-0.152;0.378;-0.857;-0.915;-0.3;-0.027;-0.492;0.468;-0.831;0.575;-0.391;1.187;-0.299;0.393;0.823;0.962;1.417;2.47;1.894;0.841;1.95;-0.125;-0.317;-0.29 0.982;0.975;0.974;0.974;0.953;0.971;0.956;0.984;0.954;0.978;0.977;0.989;0.983;0.971;0.973;0.98;0.978;0.978;0.985;0.935;0.943;0.98;0.964;0.937;0.974;0.967;0.966;0.985;0.955;0.982;0.964;0.99;0.975;0.981;0.983;0.991;0.975;0.989;0.985;0.983;0.982;0.98;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.23;45.18;43.86;40.33;39.48;37.59;50.23;48.02;43.56;42.85;42.78;41.43;36.5;43.09;45.73;49.34;36.7;37.5;41.63;44.87;42.37;35.57;42.21;40.1;48.12;39.53;40.66;46.17;46.66;44.79;42.63;38.5;42.37;45.08;40.19;40.39;51.99;43.68;48.17;47.62;45.71;50.12;42.15;44.03;41.0;48.41;49.04;57.59;63.23;70.36;56.28;61.91;69.5;63.02;57.91;65.57;88.9;121.36;108.8;80.6;46.88;42.69;49.09;40.66;44.16;50.89;57.2;50.23;45.37;51.12;44.78;60.93;52.68;55.49;62.72;60.43;74.04;62.04;50.16;48.22;41.9;41.79;47.61;42.87;39.47;43.12;44.32;40.14;45.36;54.69;60.66;45.93;54.38;70.07;58.87;44.68;41.27;42.71;46.15;42.89;46.51;46.89;46.75;44.91;49.8;42.91;45.15;47.69;42.44;41.13;42.16;45.84;40.69;41.02;41.74;39.97;53.36;37.85;41.17;36.75;42.71;36.42;38.75;42.43;36.95;57.39;57.58;54.18;48.96;55.04;51.86;58.22;49.83;50.57;56.2;54.84;61.56;58.05;58.8;56.31;49.52;46.31;53.72;47.15;42.38;52.59;50.67;50.9;52.03;57.92;64.93;61.69;70.59;59.45;63.23;71.54;63.38;71.21;69.19;75.54;74.85;71.63;61.03;67.25;72.88;71.24;67.06;70.8;72.99;75.58;78.57;76.54;55.21;63.89;58.56;50.82;59.25;55.2;51.9;51.92;63.78;61.25;52.59;65.24;58.73;54.22;48.13;50.7;47.78;58.55;63.68;61.31;78.16;70.07;73.45;73.13;80.78;103.47;62.61;68.17;55.56;62.5;54.51;49.18;48.55;52.12;49.28;60.97;55.27;57.41;53.19;61.64;56.02;50.01;63.29;56.97;49.67;56.94;53.66;60.25;57.06;57.05;84.59;61.72;86.16;56.58;55.23;52.53;55.8;53.82;64.24;51.46;48.81;59.33;57.46;50.53;61.8;43.0;48.49;43.26;47.42;52.09;50.53;48.36;51.67;44.96;53.02;52.58;47.71;41.21;48.98;40.86;45.02;41.72;46.9;47.18;52.35;37.94;47.86;45.77;45.18;46.53;42.54;44.66;45.81;40.28;56.24;41.82;51.16;49.03;51.25;49.18;37.42;33.27;39.69;41.46;42.96;49.31;60.99;54.49;58.28;32.97;39.36;38.55;40.55;37.63;43.78;42.01;42.16;31.73;37.56;38.15;39.82;44.64;38.67;34.74;42.06;37.63;36.53;41.71;38.89;38.18;42.79;39.87;33.78;36.84;38.88;38.48;36.32;37.7;36.24;42.45;42.29;34.89;43.51;43.65;45.8;43.59;58.54;61.6;49.57;84.82;48.53;57.87;55.5;71.74;59.97;74.95;66.88;44.24;52.0;50.24;55.17;49.82;58.16;70.91;76.24;67.7;52.85;82.27;111.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;15;6;8;10;10;8;12;7;12;6;7;12;9;8;8;10;6;11;12;9;8;10;12;9;9;5;9;9;8;6;9;8;10;7;9;6;9;6;10;8;13 8;8;14;5;7;9;9;7;11;6;11;5;6;11;8;7;7;9;5;10;11;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12 8;8;14;5;7;9;9;7;11;6;11;5;6;11;8;7;7;9;5;10;11;8;7;9;11;8;8;4;8;8;7;5;8;7;9;6;8;5;8;5;9;7;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHW_C:ASN.126-.;4NHW_C:MET.129-.;4NHW_C:TRP.130-.;4NHW_C:ALA.132-.;4NHW_C:THR.133-.;4NHW_C:GLU.134-.;4NHW_C:LYS.169-.;4NHW_D:VAL.29-.;4NHW_D:ARG.31-.;4NHW_D:SER.32-.;4NHW_D:ARG.33-.;4NHW_D:ALA.34-.;4NHW_D:SER.35-.;4NHW_D:ARG.36-.;4NHW_D:ASN.37-.;4NHW_D:VAL.53-.;4NHW_D:VAL.54-.;4NHW_D:GLN.55-.;4NHW_D:ALA.56-.;4NHW_D:HIS.57-.;4NHW_D:ARG.58-.;4NHW_D:ASN.70-.;4NHW_D:THR.71-.;4NHW_D:LYS.72-.;4NHW_D:PHE.76-.;4NHW_D:ASN.80-.;4NHW_D:MET.82-.;4NHW_D:GLY.83-.;4NHW_D:LEU.84-.;4NHW_D:ILE.85-.;4NHW_D:PRO.86-.;4NHW_D:ALA.87-.;4NHW_D:LEU.95-.;4NHW_D:THR.96-.;4NHW_D:GLU.97-.;4NHW_D:SER.98-.;4NHW_D:LEU.99-.;4NHW_D:ALA.100-.;4NHW_D:ASN.101-.;4NHW_D:ALA.132-.;4NHW_D:GLU.136-.;4NHW_D:VAL.140-.;4NHW_D:TYR.202-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 46.43;66.86;57.01;49.85;46.83;45.54;49.4;51.35;57.31;50.48;50.18;57.52;47.3;46.13;59.66;84.38;83.02;133.67;118.38;83.68 46.43000030517578;66.86000061035156;57.0099983215332;49.849998474121094;46.82999801635742;45.540000915527344;49.400001525878906;51.349998474121094;57.30999755859375;50.480003356933594;50.18000030517578;57.52000045776367;47.29999923706055;46.12999725341797;59.65999984741211;84.3800048828125;83.0199966430664;133.67001342773438;118.3800048828125;83.68000030517578 47.66499900817871;48.89500045776367;47.29999923706055;45.709999084472656;46.279998779296875;50.18000030517578;50.33000183105469;51.10499954223633;53.16999816894531;50.529998779296875;50.68499946594238;52.05999946594238;52.119998931884766;50.80000114440918;49.90999984741211;53.720001220703125;56.20000076293945;56.71500015258789;56.954999923706055;56.71500015258789 False 20.0 20.0 0.0 0.4376044273376465 1.8725132942199707 2.0 0.2255 0.1728 1.1 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 5.82 7045.0 1.242419923798769 62.28184439894515 55.22999954223633 2.0 2.0 1.100 4NHW True 0.0527 False False 4NHW_GSH_H 4nhw 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.0 4nhw__2__1.C_1.D__1.H 4nhw 2 artifact 27 14 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.H D 2 4nhw__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 111.79594999999999;-23.394199999999998;20.78415 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 14 1.C_134_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_133_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_71_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_96_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_36_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_33_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_84_type:hydrophobic_contacts;1.D_99_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.L D 3 1.D_36_21;1.D_56_41;1.D_71_56;1.D_85_70;1.D_96_81;1.D_98_83;1.D_84_69;1.D_99_84;1.D_33_18;1.C_133_110;1.C_134_111 1.C_129_106;1.C_133_110;1.C_134_111;1.C_169_141;1.D_31_16;1.D_32_17;1.D_33_18;1.D_34_19;1.D_36_21;1.D_54_39;1.D_55_40;1.D_56_41;1.D_57_42;1.D_71_56;1.D_72_57;1.D_82_67;1.D_83_68;1.D_84_69;1.D_85_70;1.D_86_71;1.D_96_81;1.D_97_82;1.D_98_83;1.D_99_84;1.D_101_86;1.D_136_121;1.D_202_177 15.0 0.76 18.0 1.13 23.0 ['CB2,CA2,C2', 'CA2,CB2,SG2'] ['85', '34'] ['109.76', '114.19'] ['2.06', '1.12'] ['0.79', '0.21'] ['-2.76', '2.40'] ['104.08', '116.89'] Fail GSH -148543 976 3LFL__D__GSH 0.973 0.085 23.47 1.0 20.0 1.0 A 241.0 D 2.0 . True 0.089;0.1;0.074;0.114;0.093;0.128;0.126;0.14;0.154;0.168;0.135;0.076;0.062;0.066;0.119;0.071;0.07;0.133;0.08;0.113;0.084;0.084;0.119;0.104;0.1;0.065;0.093;0.126;0.148;0.101;0.111;0.11;0.092;0.096;0.12 -0.607;-0.378;-0.89;-0.13;-0.284;0.172;0.118;0.444;-0.03;0.304;0.287;-1.068;-1.063;-1.26;-0.588;-1.245;-1.039;0.262;-0.778;-0.151;-0.528;-0.897;-0.095;-0.249;-0.478;-1.114;-0.859;0.067;0.593;-0.555;-0.157;-0.096;-0.818;-0.502;0.049 0.989;0.991;0.989;0.974;0.992;0.978;0.974;0.968;0.967;0.981;0.986;0.979;0.971;0.945;0.956;0.958;0.974;0.965;0.952;0.94;0.979;0.983;0.969;0.972;0.97;0.977;0.97;0.984;0.977;0.978;0.984;0.982;0.979;0.949;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.14;18.23;16.61;23.2;20.97;23.1;24.44;23.61;22.36;26.5;24.21;25.06;18.16;22.62;20.83;18.65;18.62;21.91;21.28;22.61;21.11;23.17;23.08;20.68;23.37;24.27;24.48;22.36;21.06;21.39;27.21;23.84;24.5;23.89;25.08;24.99;27.08;20.83;18.8;18.58;16.4;15.76;21.52;20.82;19.24;18.6;18.04;22.07;25.51;16.06;21.68;20.65;20.41;23.4;17.47;19.13;18.91;17.81;19.35;17.61;18.4;18.86;19.94;21.87;21.54;23.78;19.71;19.41;20.56;18.66;19.23;19.79;22.9;23.9;21.87;19.42;18.92;20.4;19.62;19.93;18.06;15.47;16.58;17.08;18.88;19.02;21.69;21.23;21.86;19.32;19.99;15.2;17.19;21.49;23.56;26.96;25.53;24.57;23.28;23.12;22.44;30.17;29.62;27.68;28.77;29.47;35.07;30.3;36.96;29.84;29.03;29.13;29.23;27.52;27.99;23.85;23.13;30.96;35.74;34.62;39.47;34.39;44.74;50.02;52.85;60.81;28.15;35.94;32.28;28.71;32.56;28.72;28.55;24.39;20.24;29.87;27.12;23.84;26.25;27.45;26.6;24.67;24.58;23.9;23.17;26.57;30.47;28.34;26.72;20.07;32.4;31.39;30.71;29.81;35.28;30.37;28.65;23.51;24.63;27.43;23.93;21.68;22.58;23.66;23.09;27.9;25.11;24.13;21.54;24.59;34.07;31.05;35.57;34.99;39.33;34.61;21.78;21.14;22.98;20.51;21.68;21.71;23.92;18.11;22.17;27.55;25.66;19.72;21.82;17.96;22.23;24.85;20.79;23.74;21.95;20.78;18.33;17.4;20.03;20.73;15.41;19.73;18.85;18.53;20.4;18.85;18.35;17.09;18.17;22.37;21.76;20.37;21.87;18.84;22.32;27.03;27.76;27.55;25.52;27.12;35.88;20.1;18.3;20.24;16.25;20.62;24.42;25.22;27.95;25.9;16.82;17.89;14.59;18.89;17.88;17.65;15.7;18.33;21.35;20.79;19.01;18.49;19.97;18.03;17.43;16.57;17.08;16.44;16.92;17.69;17.87;18.4;19.86;17.47;18.81;17.59;19.78;20.84;22.69;23.76;18.74;20.35;23.75;23.2;20.48;20.31;21.49;20.77;19.48;22.1;22.01;26.3;25.72;26.13;28.83;28.73;34.17;34.34;33.29;33.11;34.15;24.54;27.4;26.67;26.68;23.47;25.02;27.84;20.37;29.12;22.15;26.39;32.92;37.66;38.59;37.08;35.06;45.45;44.75;47.27;52.15;48.01;52.49;57.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LFL_A:TYR.27-.;3LFL_A:SER.28-.;3LFL_A:MET.29-.;3LFL_A:PHE.31-.;3LFL_A:CYS.32-.;3LFL_A:PRO.33-.;3LFL_A:PHE.34-.;3LFL_A:ALA.35-.;3LFL_A:GLU.36-.;3LFL_A:ARG.37-.;3LFL_A:THR.38-.;3LFL_A:ILE.54-.;3LFL_A:ASN.55-.;3LFL_A:LEU.56-.;3LFL_A:LYS.57-.;3LFL_A:LYS.59-.;3LFL_A:PHE.63-.;3LFL_A:PHE.64-.;3LFL_A:ASN.67-.;3LFL_A:PHE.69-.;3LFL_A:GLY.70-.;3LFL_A:LEU.71-.;3LFL_A:VAL.72-.;3LFL_A:PRO.73-.;3LFL_A:VAL.74-.;3LFL_A:TYR.84-.;3LFL_A:GLU.85-.;3LFL_A:SER.86-.;3LFL_A:ALA.87-.;3LFL_A:ILE.88-.;3LFL_A:THR.89-.;3LFL_A:TRP.179-.;3LFL_A:ARG.182-.;3LFL_A:PHE.224-.;3LFL_A:TYR.228-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 13.07;18.85;21.62;19.01;19.03;24.32;23.46;22.21;20.95;25.02;25.2;26.82;25.59;19.69;26.84;20.26;21.45;32.13;31.75;32.22 13.069999694824219;18.849998474121094;21.6200008392334;19.010000228881836;19.030000686645508;24.31999969482422;23.459999084472656;22.21000099182129;20.94999885559082;25.020000457763672;25.200000762939453;26.81999969482422;25.59000015258789;19.690000534057617;26.84000015258789;20.260000228881836;21.44999885559082;32.12999725341797;31.75;32.220001220703125 20.71500015258789;20.780000686645508;20.160000801086426;19.93000030517578;20.23000144958496;20.790000915527344;20.77500057220459;21.484999656677246;21.68000030517578;20.94999885559082;21.484999656677246;22.605000495910645;22.59500026702881;21.68000030517578;21.6200008392334;23.795000076293945;24.295000076293945;24.619998931884766;26.399999618530273;24.354999542236328 False 20.0 20.0 0.0 0.3057653903961181 1.4985342025756836 2.1 0.2550 0.199 10.81 0.74 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 72.08 2.77 5959.0 1.9437595938598464 31.342836119620905 27.89999961853028 2.1 2.1 ? 3LFL True 0.0559999999999999 False False 3LFL_GSH_D 3lfl 2010-01-18 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3lfl__1__1.A__1.D 3lfl 1 artifact 18 11 1.A A 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.A;2.A A;A 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.D A 2 3lfl__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 49.306250000000006;1.7421499999999999;15.180000000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 11 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrophobic_contacts;1.A_34_type:hydrophobic_contacts;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.A;2.A A;A 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.J A 4 1.A_72_67;1.A_85_80;1.A_34_29;1.A_37_32;1.A_71_66;1.A_86_81;1.A_87_82;1.A_59_54 1.A_29_24;1.A_31_26;1.A_32_27;1.A_33_28;1.A_34_29;1.A_35_30;1.A_37_32;1.A_56_51;1.A_59_54;1.A_70_65;1.A_71_66;1.A_72_67;1.A_73_68;1.A_84_79;1.A_85_80;1.A_86_81;1.A_87_82;2.A_118_113 15.0 2.33 18.0 1.64 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.36'] ['20.82'] ['0.66'] ['4.51'] ['138.44'] ['O12,C1', 'OE1,CD1', 'CD1,N2', 'C2,N3', 'O32,C3'] ['7199', '10000', '1901', '1637', '9831'] ['1.30', '1.23', '1.34', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-3.72', '-2.41', '5.40', '5.45', '-3.51'] ['1.18', '1.18', '1.45', '1.45', '1.18'] ['O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'C3,CA3,N3'] ['7200', '29', '471', '1899', '746', '34', '241'] ['124.09', '113.84', '115.83', '122.95', '121.65', '111.28', '113.06'] ['2.27', '2.33', '1.73', '1.69', '2.57', '1.43', '3.08'] ['0.05', '0.91', '0.06', '0.03', '0.03', '2.79', '0.89'] ['-2.49', '-2.15', '2.32', '-2.38', '-2.15', '-3.63', '-2.81'] ['118.43', '108.83', '119.85', '118.93', '116.12', '106.11', '104.39'] ['SG2'] ['2.44'] ['0.81'] ['4'] Fail GSH -148545 978 3LFL__D__GSH 0.973 0.085 23.47 1.0 20.0 1.0 A 241.0 D 2.0 . True 0.089;0.1;0.074;0.114;0.093;0.128;0.126;0.14;0.154;0.168;0.135;0.076;0.062;0.066;0.119;0.071;0.07;0.133;0.08;0.113;0.084;0.084;0.119;0.104;0.1;0.065;0.093;0.126;0.148;0.101;0.111;0.11;0.092;0.096;0.12 -0.607;-0.378;-0.89;-0.13;-0.284;0.172;0.118;0.444;-0.03;0.304;0.287;-1.068;-1.063;-1.26;-0.588;-1.245;-1.039;0.262;-0.778;-0.151;-0.528;-0.897;-0.095;-0.249;-0.478;-1.114;-0.859;0.067;0.593;-0.555;-0.157;-0.096;-0.818;-0.502;0.049 0.989;0.991;0.989;0.974;0.992;0.978;0.974;0.968;0.967;0.981;0.986;0.979;0.971;0.945;0.956;0.958;0.974;0.965;0.952;0.94;0.979;0.983;0.969;0.972;0.97;0.977;0.97;0.984;0.977;0.978;0.984;0.982;0.979;0.949;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.14;18.23;16.61;23.2;20.97;23.1;24.44;23.61;22.36;26.5;24.21;25.06;18.16;22.62;20.83;18.65;18.62;21.91;21.28;22.61;21.11;23.17;23.08;20.68;23.37;24.27;24.48;22.36;21.06;21.39;27.21;23.84;24.5;23.89;25.08;24.99;27.08;20.83;18.8;18.58;16.4;15.76;21.52;20.82;19.24;18.6;18.04;22.07;25.51;16.06;21.68;20.65;20.41;23.4;17.47;19.13;18.91;17.81;19.35;17.61;18.4;18.86;19.94;21.87;21.54;23.78;19.71;19.41;20.56;18.66;19.23;19.79;22.9;23.9;21.87;19.42;18.92;20.4;19.62;19.93;18.06;15.47;16.58;17.08;18.88;19.02;21.69;21.23;21.86;19.32;19.99;15.2;17.19;21.49;23.56;26.96;25.53;24.57;23.28;23.12;22.44;30.17;29.62;27.68;28.77;29.47;35.07;30.3;36.96;29.84;29.03;29.13;29.23;27.52;27.99;23.85;23.13;30.96;35.74;34.62;39.47;34.39;44.74;50.02;52.85;60.81;28.15;35.94;32.28;28.71;32.56;28.72;28.55;24.39;20.24;29.87;27.12;23.84;26.25;27.45;26.6;24.67;24.58;23.9;23.17;26.57;30.47;28.34;26.72;20.07;32.4;31.39;30.71;29.81;35.28;30.37;28.65;23.51;24.63;27.43;23.93;21.68;22.58;23.66;23.09;27.9;25.11;24.13;21.54;24.59;34.07;31.05;35.57;34.99;39.33;34.61;21.78;21.14;22.98;20.51;21.68;21.71;23.92;18.11;22.17;27.55;25.66;19.72;21.82;17.96;22.23;24.85;20.79;23.74;21.95;20.78;18.33;17.4;20.03;20.73;15.41;19.73;18.85;18.53;20.4;18.85;18.35;17.09;18.17;22.37;21.76;20.37;21.87;18.84;22.32;27.03;27.76;27.55;25.52;27.12;35.88;20.1;18.3;20.24;16.25;20.62;24.42;25.22;27.95;25.9;16.82;17.89;14.59;18.89;17.88;17.65;15.7;18.33;21.35;20.79;19.01;18.49;19.97;18.03;17.43;16.57;17.08;16.44;16.92;17.69;17.87;18.4;19.86;17.47;18.81;17.59;19.78;20.84;22.69;23.76;18.74;20.35;23.75;23.2;20.48;20.31;21.49;20.77;19.48;22.1;22.01;26.3;25.72;26.13;28.83;28.73;34.17;34.34;33.29;33.11;34.15;24.54;27.4;26.67;26.68;23.47;25.02;27.84;20.37;29.12;22.15;26.39;32.92;37.66;38.59;37.08;35.06;45.45;44.75;47.27;52.15;48.01;52.49;57.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LFL_A:TYR.27-.;3LFL_A:SER.28-.;3LFL_A:MET.29-.;3LFL_A:PHE.31-.;3LFL_A:CYS.32-.;3LFL_A:PRO.33-.;3LFL_A:PHE.34-.;3LFL_A:ALA.35-.;3LFL_A:GLU.36-.;3LFL_A:ARG.37-.;3LFL_A:THR.38-.;3LFL_A:ILE.54-.;3LFL_A:ASN.55-.;3LFL_A:LEU.56-.;3LFL_A:LYS.57-.;3LFL_A:LYS.59-.;3LFL_A:PHE.63-.;3LFL_A:PHE.64-.;3LFL_A:ASN.67-.;3LFL_A:PHE.69-.;3LFL_A:GLY.70-.;3LFL_A:LEU.71-.;3LFL_A:VAL.72-.;3LFL_A:PRO.73-.;3LFL_A:VAL.74-.;3LFL_A:TYR.84-.;3LFL_A:GLU.85-.;3LFL_A:SER.86-.;3LFL_A:ALA.87-.;3LFL_A:ILE.88-.;3LFL_A:THR.89-.;3LFL_A:TRP.179-.;3LFL_A:ARG.182-.;3LFL_A:PHE.224-.;3LFL_A:TYR.228-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 13.07;18.85;21.62;19.01;19.03;24.32;23.46;22.21;20.95;25.02;25.2;26.82;25.59;19.69;26.84;20.26;21.45;32.13;31.75;32.22 13.069999694824219;18.849998474121094;21.6200008392334;19.010000228881836;19.030000686645508;24.31999969482422;23.459999084472656;22.21000099182129;20.94999885559082;25.020000457763672;25.200000762939453;26.81999969482422;25.59000015258789;19.690000534057617;26.84000015258789;20.260000228881836;21.44999885559082;32.12999725341797;31.75;32.220001220703125 20.71500015258789;20.780000686645508;20.160000801086426;19.93000030517578;20.23000144958496;20.790000915527344;20.77500057220459;21.484999656677246;21.68000030517578;20.94999885559082;21.484999656677246;22.605000495910645;22.59500026702881;21.68000030517578;21.6200008392334;23.795000076293945;24.295000076293945;24.619998931884766;26.399999618530273;24.354999542236328 False 20.0 20.0 0.0 0.3057653903961181 1.4985342025756836 2.1 0.2550 0.199 10.81 0.74 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 72.08 2.77 5959.0 1.9437595938598464 31.342836119620905 27.89999961853028 2.1 2.1 ? 3LFL True 0.0559999999999999 False False 3LFL_GSH_D 3lfl 2010-01-18 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3lfl__1__2.A__2.D 3lfl 1 artifact 18 11 2.A A 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.A;2.A A;A 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 2.D A 2 3lfl__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 23.702749999999998;-1.7421499999999999;15.180000000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 11 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_72_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_71_type:hydrophobic_contacts;2.A_34_type:hydrophobic_contacts;2.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.A;2.A A;A 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 2.J A 4 2.A_86_81;2.A_37_32;2.A_85_80;2.A_34_29;2.A_87_82;2.A_72_67;2.A_71_66;2.A_59_54 1.A_118_113;2.A_29_24;2.A_31_26;2.A_32_27;2.A_33_28;2.A_34_29;2.A_35_30;2.A_37_32;2.A_56_51;2.A_59_54;2.A_70_65;2.A_71_66;2.A_72_67;2.A_73_68;2.A_84_79;2.A_85_80;2.A_86_81;2.A_87_82 15.0 2.33 18.0 1.64 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.36'] ['20.82'] ['0.66'] ['4.51'] ['138.44'] ['O12,C1', 'OE1,CD1', 'CD1,N2', 'C2,N3', 'O32,C3'] ['7199', '10000', '1901', '1637', '9831'] ['1.30', '1.23', '1.34', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-3.72', '-2.41', '5.40', '5.45', '-3.51'] ['1.18', '1.18', '1.45', '1.45', '1.18'] ['O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'C3,CA3,N3'] ['7200', '29', '471', '1899', '746', '34', '241'] ['124.09', '113.84', '115.83', '122.95', '121.65', '111.28', '113.06'] ['2.27', '2.33', '1.73', '1.69', '2.57', '1.43', '3.08'] ['0.05', '0.91', '0.06', '0.03', '0.03', '2.79', '0.89'] ['-2.49', '-2.15', '2.32', '-2.38', '-2.15', '-3.63', '-2.81'] ['118.43', '108.83', '119.85', '118.93', '116.12', '106.11', '104.39'] ['SG2'] ['2.44'] ['0.81'] ['4'] Fail GSH -148547 980 3LFL__F__GSH 0.96 0.1 27.04 1.0 20.0 1.0 B 241.0 F 2.0 . True 0.078;0.09;0.131;0.135;0.064;0.097;0.121;0.126;0.108;0.108;0.161;0.148;0.102;0.189;0.145;0.26;0.169;0.135;0.067;0.095;0.083;0.077;0.068;0.091;0.084;0.116;0.114;0.111;0.125;0.146;0.194;0.177;0.149;0.13;0.116;0.088;0.133;0.182;0.341;0.1 -0.839;-0.549;0.156;-0.183;-1.163;-0.192;0.049;0.118;-0.151;-0.655;0.201;0.527;-0.535;0.952;0.333;1.344;0.635;-0.368;-1.101;-0.523;-0.73;-0.895;-0.798;-0.756;-0.8;-0.039;-0.196;-0.142;-0.424;0.409;1.448;1.002;0.545;0.207;0.041;-0.877;0.091;1.359;2.936;-0.764 0.972;0.964;0.946;0.938;0.969;0.989;0.959;0.974;0.985;0.976;0.984;0.972;0.955;0.923;0.923;0.94;0.913;0.956;0.979;0.976;0.971;0.951;0.984;0.965;0.979;0.957;0.975;0.968;0.968;0.971;0.983;0.977;0.983;0.949;0.971;0.975;0.921;0.888;0.88;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.93;21.94;23.01;25.84;23.74;23.59;19.53;22.5;24.12;26.68;25.01;28.12;23.75;20.9;23.79;24.16;21.04;21.86;25.33;27.08;28.2;24.18;31.74;34.1;62.74;41.68;25.11;30.82;25.21;28.27;29.03;37.66;38.55;37.67;45.24;50.74;44.94;23.22;27.51;24.06;24.39;26.83;27.05;28.44;32.15;30.98;29.48;30.0;21.61;26.19;20.82;20.64;23.89;22.53;21.04;23.25;20.4;18.26;22.37;24.78;21.86;19.15;21.99;22.13;19.96;23.01;22.09;22.5;23.29;25.77;22.02;24.56;20.13;17.61;20.15;19.71;18.23;20.15;20.17;20.25;17.62;19.9;20.44;24.41;29.99;24.29;18.51;19.85;21.19;18.33;22.44;22.07;22.3;20.04;23.83;20.37;17.52;20.25;19.53;22.96;19.83;21.34;18.72;18.54;27.34;30.24;34.86;27.83;28.14;26.09;31.76;24.75;34.68;38.21;36.33;41.13;40.14;44.32;41.09;40.8;37.16;39.01;42.58;37.5;36.61;39.72;32.43;35.19;37.76;41.01;44.43;42.2;40.4;51.54;55.12;65.57;65.44;41.64;41.04;34.53;35.78;40.91;43.89;41.88;46.48;37.59;34.53;34.63;32.24;33.19;30.9;26.71;30.97;32.94;28.44;27.06;27.32;24.52;26.57;22.7;25.3;23.66;25.61;24.29;26.21;27.12;25.42;28.07;23.61;29.95;30.09;31.18;32.54;33.12;33.08;32.39;23.95;22.47;24.04;27.46;17.41;22.88;22.93;21.82;22.89;30.32;26.38;30.87;26.99;31.6;31.38;32.84;33.14;36.44;33.71;24.8;24.71;27.04;24.87;23.07;25.58;20.93;20.54;23.2;26.25;26.67;23.2;18.59;18.04;20.15;21.18;22.05;20.01;23.2;19.23;16.38;20.35;17.47;21.46;19.35;19.82;23.88;19.3;16.88;18.17;21.51;20.71;19.4;22.46;23.39;19.98;19.72;16.32;19.59;24.53;21.72;24.77;21.69;22.72;28.04;18.31;20.88;20.04;17.94;21.24;19.81;28.37;29.02;20.16;18.56;20.43;17.96;20.76;18.47;18.84;22.78;21.1;19.41;21.98;25.95;18.83;19.91;20.1;20.0;19.76;18.88;18.84;14.47;17.55;19.57;19.56;16.55;19.15;20.85;19.33;27.66;28.21;28.49;28.81;28.19;24.48;23.48;20.35;23.17;24.47;22.47;20.19;22.05;24.94;20.93;21.72;21.56;19.73;20.1;20.49;21.92;28.24;24.55;27.77;21.82;25.78;25.06;23.6;23.86;23.81;18.23;22.58;34.54;37.9;34.96;35.93;28.11;29.77;27.93;32.46;37.44;41.07;50.48;55.88;44.47;42.81;37.0;45.09;41.1;45.17;40.85;37.45;57.4;62.78;63.61;59.08;62.73;62.79;62.4;67.81;55.8;22.45;20.93;22.19;20.26;26.39;24.53;26.75;29.01;23.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;12;7;8;12;6;10;12;8;9;9;9;10;9;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;8;15;12;9;13;10;10 12;6;8;11;11;6;7;11;5;9;11;7;8;8;8;9;8;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;8;12;9;9 12;6;8;11;11;6;7;11;5;9;11;7;8;8;8;9;8;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;8;12;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LFL_B:TYR.27-.;3LFL_B:SER.28-.;3LFL_B:MET.29-.;3LFL_B:ARG.30-.;3LFL_B:PHE.31-.;3LFL_B:CYS.32-.;3LFL_B:PRO.33-.;3LFL_B:PHE.34-.;3LFL_B:ALA.35-.;3LFL_B:GLU.36-.;3LFL_B:ARG.37-.;3LFL_B:THR.38-.;3LFL_B:ILE.54-.;3LFL_B:ASN.55-.;3LFL_B:LEU.56-.;3LFL_B:LYS.57-.;3LFL_B:ASN.58-.;3LFL_B:LYS.59-.;3LFL_B:PHE.63-.;3LFL_B:PHE.64-.;3LFL_B:ASN.67-.;3LFL_B:PHE.69-.;3LFL_B:GLY.70-.;3LFL_B:LEU.71-.;3LFL_B:VAL.72-.;3LFL_B:PRO.73-.;3LFL_B:VAL.74-.;3LFL_B:TYR.84-.;3LFL_B:GLU.85-.;3LFL_B:SER.86-.;3LFL_B:ALA.87-.;3LFL_B:ILE.88-.;3LFL_B:THR.89-.;3LFL_B:PRO.124-.;3LFL_B:TRP.179-.;3LFL_B:ARG.182-.;3LFL_B:LEU.227-.;3LFL_B:TYR.228-.;3LFL_B:GLN.230-.;3LFL_C:GLU.118-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 26.87;21.76;22.07;19.85;19.54;22.57;24.62;24.07;24.69;23.52;21.81;26.1;23.42;21.04;23.83;27.41;33.97;42.66;42.85;48.17 26.869998931884766;21.760000228881836;22.06999969482422;19.849998474121094;19.540000915527344;22.56999969482422;24.6200008392334;24.06999969482422;24.690000534057617;23.520000457763672;21.809999465942383;26.100000381469727;23.420000076293945;21.040000915527344;23.829999923706055;27.40999984741211;33.970001220703125;42.65999984741211;42.849998474121094;48.16999816894531 22.675000190734863;22.190000534057617;21.609999656677246;21.140000343322754;21.21000099182129;22.06999969482422;21.920000076293945;22.494999885559082;23.200000762939453;22.530000686645508;23.47000026702881;24.71000099182129;24.71000099182129;24.0649995803833;23.389999389648438;25.9350004196167;26.71000099182129;27.40999984741211;32.94000244140625;26.875000953674316 False 20.0 20.0 0.0 0.3414621353149414 1.4985342025756836 2.1 0.2550 0.199 10.81 0.74 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 72.08 2.77 5959.0 1.9437595938598464 31.342836119620905 27.89999961853028 2.1 2.1 ? 3LFL True 0.0559999999999999 False False 3LFL_GSH_F 3lfl 2010-01-18 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3lfl__2__1.B__1.F 3lfl 2 artifact 22 10 1.B B 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.B;1.C B;C 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.F B 2 3lfl__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.784;40.91695;36.94345 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 22 10 1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:hydrophobic_contacts;1.B_34_type:hydrophobic_contacts;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.B;1.C B;C 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.K B 4 1.B_72_67;1.B_85_80;1.B_34_29;1.B_37_32;1.B_71_66;1.B_86_81;1.B_87_82;1.B_59_54 1.B_29_24;1.B_31_26;1.B_32_27;1.B_33_28;1.B_34_29;1.B_35_30;1.B_37_32;1.B_56_51;1.B_57_52;1.B_59_54;1.B_69_64;1.B_70_65;1.B_71_66;1.B_72_67;1.B_73_68;1.B_84_79;1.B_85_80;1.B_86_81;1.B_87_82;1.B_227_222;1.B_228_223;1.C_118_113 15.0 2.2 18.0 2.19 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['104.44', '94.41'] ['36.46', '25.87'] ['2.50', '12.48'] ['0.70', '0.00'] ['132.55', '-63.45'] ['O12,C1', 'CD1,N2', 'C2,N3', 'O32,C3'] ['7199', '1901', '1637', '9831'] ['1.30', '1.34', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.01', '0.00', '0.00'] ['-3.20', '5.21', '5.12', '-3.39'] ['1.20', '1.45', '1.44', '1.19'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '29', '471', '1899', '746', '34', '34'] ['113.38', '124.09', '113.84', '115.83', '122.95', '121.65', '111.28', '114.19'] ['3.41', '2.27', '2.33', '1.73', '1.69', '2.57', '1.43', '1.12'] ['0.13', '0.01', '2.30', '0.32', '0.01', '0.24', '4.10', '4.12'] ['2.22', '-2.19', '-2.74', '2.10', '-2.22', '-2.63', '-4.55', '-6.43'] ['120.96', '119.11', '107.44', '119.47', '119.21', '114.89', '104.79', '106.97'] ['SG2'] ['2.45'] ['0.65'] ['15'] Fail GSH -148550 983 3LFL__I__GSH 0.96 0.101 25.24 1.0 20.0 1.0 C 242.0 I 2.0 . True 0.151;0.108;0.106;0.104;0.114;0.094;0.078;0.089;0.094;0.079;0.085;0.103;0.099;0.071;0.083;0.129;0.096;0.099;0.081;0.079;0.102;0.078;0.13;0.089;0.107;0.101;0.089;0.129;0.129;0.099;0.124;0.134;0.089;0.086;0.331;0.372 -0.071;-0.205;-0.275;-0.339;-0.13;-0.261;-0.704;-0.647;-0.411;-1.049;-0.922;-0.305;-0.596;-0.921;-0.917;-0.451;-0.903;-0.44;-0.812;-0.794;-0.378;-0.629;0.03;-0.7;-0.196;-0.458;-0.607;-0.37;0.118;-0.318;-0.084;0.268;-0.577;-0.907;4.083;5.376 0.972;0.969;0.971;0.948;0.956;0.978;0.976;0.977;0.977;0.969;0.971;0.973;0.972;0.975;0.95;0.957;0.966;0.98;0.967;0.974;0.957;0.99;0.971;0.981;0.981;0.977;0.976;0.984;0.992;0.989;0.961;0.976;0.979;0.972;0.805;0.653 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.93;30.37;25.36;27.7;27.48;28.37;34.65;29.83;33.72;19.75;18.55;19.97;19.78;19.29;18.05;17.32;20.43;20.49;20.67;19.64;21.11;21.47;23.22;23.6;21.34;23.43;19.55;20.33;25.76;28.61;28.48;30.28;31.97;53.94;38.18;30.22;36.84;34.61;33.51;38.78;42.38;44.31;42.88;46.72;46.68;43.58;29.68;29.91;25.95;25.03;24.54;24.55;26.32;24.14;22.97;22.13;24.42;30.43;26.3;19.68;24.2;23.1;20.8;21.91;20.72;23.81;19.25;21.65;22.76;21.22;22.03;18.9;25.1;20.33;20.58;23.72;23.85;22.85;18.2;28.86;24.66;34.89;28.35;35.71;20.7;21.8;19.0;19.15;22.53;19.39;21.66;18.56;19.34;18.66;18.32;22.67;19.38;20.77;19.88;17.48;21.18;21.62;24.07;24.4;24.88;23.89;22.24;24.18;24.81;19.33;24.92;28.78;26.09;23.99;27.28;30.71;30.7;35.98;28.01;24.19;28.0;26.64;29.38;31.69;25.3;26.03;28.44;28.31;31.88;27.49;33.64;38.28;55.82;63.24;71.12;24.13;23.04;27.65;25.47;23.85;25.01;25.07;23.04;22.39;24.71;20.99;23.78;25.48;21.75;21.71;20.41;24.74;25.1;27.39;26.57;24.62;25.1;25.49;24.06;20.71;21.53;22.54;24.17;28.06;26.9;24.09;21.54;22.89;19.9;19.04;23.49;21.41;22.31;18.71;18.5;23.81;22.78;17.03;21.98;25.79;28.22;37.31;33.96;37.3;33.98;18.94;26.88;21.41;19.82;19.77;21.41;20.47;20.88;18.96;21.81;21.31;24.97;20.73;17.11;21.43;19.54;23.64;21.54;22.13;21.59;21.35;18.76;22.11;18.2;19.22;20.93;19.29;16.23;20.02;17.49;21.61;17.96;17.99;18.92;18.43;18.55;17.04;16.9;20.15;25.15;23.83;26.62;24.51;26.71;26.47;16.24;17.45;17.2;19.27;16.81;22.73;22.68;29.64;19.64;16.11;16.11;16.27;15.48;17.21;19.04;17.62;19.47;19.78;17.62;21.79;18.69;18.1;16.0;20.26;20.96;20.95;13.97;16.14;16.88;16.02;20.4;20.31;16.67;16.58;21.52;23.49;23.03;23.96;27.68;18.07;23.11;20.02;18.89;20.48;17.38;19.54;21.82;21.69;20.75;27.84;29.22;32.09;30.09;30.38;29.03;31.06;26.51;24.9;24.25;35.53;81.14;80.3;80.62;75.9;81.26;81.53;80.16;72.03;82.93;82.14;78.41;75.65;82.52;86.03;85.73;87.81;83.43;87.73;88.31;96.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;15;12;9;13 9;12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;8;12 9;12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;14;11;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LFL_B:GLU.118-.;3LFL_C:TYR.27-.;3LFL_C:SER.28-.;3LFL_C:MET.29-.;3LFL_C:PHE.31-.;3LFL_C:CYS.32-.;3LFL_C:PRO.33-.;3LFL_C:PHE.34-.;3LFL_C:ALA.35-.;3LFL_C:GLU.36-.;3LFL_C:ARG.37-.;3LFL_C:THR.38-.;3LFL_C:ILE.54-.;3LFL_C:ASN.55-.;3LFL_C:LEU.56-.;3LFL_C:LYS.57-.;3LFL_C:LYS.59-.;3LFL_C:PHE.63-.;3LFL_C:PHE.64-.;3LFL_C:ASN.67-.;3LFL_C:PHE.69-.;3LFL_C:GLY.70-.;3LFL_C:LEU.71-.;3LFL_C:VAL.72-.;3LFL_C:PRO.73-.;3LFL_C:VAL.74-.;3LFL_C:TYR.84-.;3LFL_C:GLU.85-.;3LFL_C:SER.86-.;3LFL_C:ALA.87-.;3LFL_C:ILE.88-.;3LFL_C:THR.89-.;3LFL_C:TRP.179-.;3LFL_C:ARG.182-.;3LFL_C:LEU.227-.;3LFL_C:TYR.228-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 18.69;25.17;20.08;18.34;20.06;22.74;20.17;25.71;20.93;22.32;26.16;26.01;22.65;27.27;33.68;27.68;27.77;33.28;34.52;31.62 18.690000534057617;25.170000076293945;20.079999923706055;18.34000015258789;20.059999465942383;22.740001678466797;20.170000076293945;25.71000099182129;20.93000030517578;22.31999969482422;26.15999984741211;26.010000228881836;22.649999618530273;27.270000457763672;33.68000030517578;27.68000030517578;27.770000457763672;33.28000259399414;34.52000045776367;31.6200008392334 21.309999465942383;21.220001220703125;20.93000030517578;20.799999237060547;20.74000072479248;21.309999465942383;21.420000076293945;21.864999771118164;22.484999656677246;22.070000648498535;22.649999618530273;22.695000648498535;22.565000534057617;23.600000381469727;24.14000129699707;24.190000534057617;24.540000915527344;24.969999313354492;25.06999969482422;25.06999969482422 False 20.0 20.0 0.0 0.3079171180725097 1.4985342025756836 2.1 0.2550 0.199 10.81 0.74 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 72.08 2.77 5959.0 1.9437595938598464 31.342836119620905 27.89999961853028 2.1 2.1 ? 3LFL True 0.0559999999999999 False False 3LFL_GSH_I 3lfl 2010-01-18 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3lfl__2__1.C__1.I 3lfl 2 artifact 19 10 1.C C 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.B;1.C B;C 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.I C 2 3lfl__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -4.65535;31.612650000000002;50.8394 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 10 1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_72_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_34_type:hydrophobic_contacts;1.C_34_type:hydrophobic_contacts;1.C_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.B;1.C B;C 1;1 240;240 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044377,SCOP2B__8037550,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-1,UniProt__P78417-2,UniProt__P78417,UniProt__P78417-3 1.L C 4 1.C_85_80;1.C_86_81;1.C_87_82;1.C_34_29;1.C_72_67;1.C_59_54 1.B_118_113;1.C_29_24;1.C_31_26;1.C_32_27;1.C_33_28;1.C_34_29;1.C_35_30;1.C_37_32;1.C_56_51;1.C_59_54;1.C_69_64;1.C_70_65;1.C_71_66;1.C_72_67;1.C_73_68;1.C_84_79;1.C_85_80;1.C_86_81;1.C_87_82 15.0 2.35 18.0 1.79 23.0 ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '10000', '1901', '10000', '1637', '9831'] ['1.30', '1.23', '1.34', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['-3.55', '-2.09', '5.76', '-2.43', '5.35', '-3.28'] ['1.18', '1.19', '1.46', '1.18', '1.45', '1.19'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['29', '471', '1899', '34', '34', '241', '303'] ['113.84', '115.83', '122.95', '111.28', '114.19', '113.06', '112.74'] ['2.33', '1.73', '1.69', '1.43', '1.12', '3.08', '3.47'] ['2.50', '0.06', '0.02', '3.07', '0.61', '1.67', '0.30'] ['-2.83', '2.87', '-2.24', '-3.83', '-3.30', '-2.56', '2.16'] ['107.24', '120.81', '119.17', '105.82', '110.48', '105.17', '120.25'] ['HSG', 'SG2', 'CB2'] ['0.92', '2.71', '2.23'] ['0.79', '0.71', '0.48'] ['5', '11', '52'] Fail GSH -154452 232 5ECS__C__GSH 0.901 0.152 25.6 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.086;0.071;0.073;0.057;0.076;0.065;0.092;0.104;0.111;0.086;0.126;0.09;0.052;0.056;0.095;0.078;0.103;0.057;0.067;0.082;0.123;0.121;0.085;0.092;0.069;0.092;0.095;0.094;0.139;0.079;0.128;0.067;0.071;0.067;0.076;0.051 -0.296;-0.579;-0.425;-0.871;-0.356;-0.6;-0.084;0.384;0.42;-0.212;0.17;-0.429;-1.109;-0.831;0.132;-0.35;-0.426;-1.055;-0.605;-0.261;-0.113;-0.144;-0.326;-0.03;-0.653;0.33;-0.476;-0.042;1.092;-0.391;0.888;-0.646;-0.452;-0.572;-0.302;-1.022 0.978;0.973;0.955;0.975;0.977;0.981;0.989;0.976;0.986;0.991;0.97;0.981;0.97;0.971;0.956;0.938;0.954;0.965;0.976;0.964;0.954;0.968;0.97;0.967;0.972;0.982;0.941;0.989;0.968;0.98;0.983;0.966;0.969;0.976;0.985;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.56;12.42;13.7;13.77;13.32;13.31;15.21;14.95;13.75;13.7;16.09;14.67;15.11;16.33;17.56;17.02;14.5;15.28;15.55;15.23;15.75;17.02;22.88;19.9;25.26;22.98;26.55;31.67;15.68;16.43;16.31;14.99;15.15;18.01;19.68;18.2;20.31;19.87;17.0;18.67;19.0;19.35;14.99;15.8;14.65;14.24;14.81;16.19;16.17;14.19;14.19;12.76;13.41;16.77;16.05;13.65;14.22;13.23;13.85;14.99;14.38;18.11;16.16;12.1;11.73;13.71;12.53;12.64;15.47;17.89;18.03;19.48;21.76;19.16;13.68;13.42;12.51;13.86;12.67;12.82;12.26;12.03;12.9;14.78;13.89;15.09;11.13;10.73;12.59;11.94;10.77;10.98;10.92;11.45;13.04;13.15;13.39;12.79;11.6;13.72;13.84;14.47;15.32;13.97;12.51;14.8;14.75;15.55;13.34;13.05;17.14;19.6;15.77;15.11;19.56;16.21;17.69;15.56;17.6;15.19;16.51;16.62;21.4;18.99;19.35;15.99;17.39;17.3;19.52;21.47;20.59;21.21;24.36;20.31;24.29;20.73;18.27;19.27;19.26;21.79;17.42;19.46;18.27;14.75;18.94;18.72;18.46;19.72;21.71;21.04;20.65;14.61;14.36;18.09;17.15;14.89;15.05;16.99;16.94;17.91;15.65;18.2;19.01;16.19;21.02;18.19;15.58;20.91;18.87;16.78;17.82;18.06;19.28;22.06;20.62;22.61;20.08;17.19;15.33;19.17;18.1;18.43;22.43;28.88;29.33;35.71;17.5;19.49;15.5;14.82;18.62;23.14;24.45;33.41;36.88;13.0;14.97;16.2;16.7;13.1;16.27;14.77;17.56;14.03;12.46;12.12;14.1;13.55;13.68;13.22;12.41;11.65;12.37;13.41;12.6;14.25;13.61;13.12;15.5;11.71;14.16;15.08;17.01;14.46;12.86;13.38;13.59;15.61;19.19;22.23;21.6;21.46;11.4;10.38;10.68;12.07;12.7;13.37;11.1;12.29;11.59;12.56;13.08;13.23;16.48;15.13;11.76;12.21;12.43;11.47;12.45;15.13;13.63;14.62;11.41;10.53;12.38;10.59;8.92;14.33;12.7;16.0;18.55;18.71;22.2;17.93;21.0;19.66;23.68;13.85;14.16;14.56;14.4;17.33;16.96;17.91;17.19;18.4;17.44;20.44;17.8;16.58;17.04;17.42;17.59;18.2;18.84;18.91;19.27;20.99;12.39;12.84;12.99;12.55;12.62;13.79;13.35;12.99;13.11;13.45;13.73;17.98;17.37;16.23;16.89;18.34;18.27;18.35;17.51;18.38;21.19;19.99;19.56;22.52;19.73;27.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;12;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;15;13 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECS_A:LEU.14-.;5ECS_A:ASP.15-.;5ECS_A:TYR.16-.;5ECS_A:TRP.17-.;5ECS_A:PRO.18-.;5ECS_A:SER.19-.;5ECS_A:MET.20-.;5ECS_A:PHE.21-.;5ECS_A:GLY.22-.;5ECS_A:MET.23-.;5ECS_A:ARG.24-.;5ECS_A:ARG.26-.;5ECS_A:GLU.41-.;5ECS_A:ASP.42-.;5ECS_A:PHE.43-.;5ECS_A:SER.44-.;5ECS_A:LYS.46-.;5ECS_A:LEU.50-.;5ECS_A:ASN.54-.;5ECS_A:HIS.57-.;5ECS_A:LYS.58-.;5ECS_A:LYS.59-.;5ECS_A:ILE.60-.;5ECS_A:PRO.61-.;5ECS_A:VAL.62-.;5ECS_A:CYS.71-.;5ECS_A:GLU.72-.;5ECS_A:SER.73-.;5ECS_A:LEU.74-.;5ECS_A:ASN.75-.;5ECS_A:VAL.76-.;5ECS_A:ASP.109-.;5ECS_A:THR.113-.;5ECS_A:TRP.120-.;5ECS_A:TRP.169-.;5ECS_A:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.18;22.72;17.52;21.14;15.43;22.3;22.28;26.14;27.04;24.89;25.02;26.6;24.04;25.81;32.37;23.17;28.99;33.79;35.12;33.44 24.18000030517578;22.720001220703125;17.520000457763672;21.14000129699707;15.429999351501465;22.299999237060547;22.280000686645508;26.14000129699707;27.040000915527344;24.889999389648438;25.020000457763672;26.600000381469727;24.040000915527344;25.809999465942383;32.369998931884766;23.170000076293945;28.989999771118164;33.790000915527344;35.119998931884766;33.44000244140625 18.549999237060547;17.59500026702881;15.279999732971191;15.130000114440918;15.024999618530273;17.630001068115234;17.510000228881836;18.045000076293945;19.484999656677246;17.630001068115234;18.890000343322754;18.895000457763672;17.559999465942383;17.559999465942383;17.020000457763672;20.309999465942383;19.720001220703125;20.309999465942383;21.34000015258789;20.59000015258789 False 20.0 20.0 0.0 0.1639552116394043 0.3463532924652099 1.65 0.1880 0.1703 1.58 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.43 0.7 3804.0 1.0003392565534126 20.323535819158945 18.50500011444092 1.65000262305 1.65 4.090 5ECS True 0.0176999999999999 False True 5ECS_GSH_C 5ecs 2015-10-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.65000262305 5ecs__1__1.A_2.A__1.C 5ecs 1 artifact 21 11 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.C A 2 5ecs__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 39.780950000000004;40.272000000000006;95.49014999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 1.A_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:hydrophobic_contacts;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E A 3 1.A_59_49;1.A_21_11;1.A_73_63;1.A_46_36;1.A_72_62;1.A_74_64;1.A_60_50;2.A_110_100 1.A_16_6;1.A_18_8;1.A_19_9;1.A_20_10;1.A_21_11;1.A_22_12;1.A_24_14;1.A_43_33;1.A_46_36;1.A_57_47;1.A_58_48;1.A_59_49;1.A_60_50;1.A_61_51;1.A_71_61;1.A_72_62;1.A_73_63;1.A_74_64;1.A_109_99;2.A_106_96;2.A_110_100 15.0 1.48 18.0 1.27 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.28'] ['35.74'] ['0.68'] ['3.54'] ['154.91'] ['O12,C1', 'CD1,N2', 'C2,N3'] ['7199', '1901', '1637'] ['1.30', '1.34', '1.33'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.07', '3.08', '3.34'] ['1.23', '1.40', '1.40'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['366', '1637', '34'] ['116.54', '122.99', '114.19'] ['2.02', '2.15', '1.12'] ['0.17', '0.07', '0.40'] ['2.01', '-2.43', '-3.11'] ['120.59', '117.77', '110.69'] Pass GSH -154453 233 5ECS__C__GSH 0.901 0.152 25.6 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.086;0.071;0.073;0.057;0.076;0.065;0.092;0.104;0.111;0.086;0.126;0.09;0.052;0.056;0.095;0.078;0.103;0.057;0.067;0.082;0.123;0.121;0.085;0.092;0.069;0.092;0.095;0.094;0.139;0.079;0.128;0.067;0.071;0.067;0.076;0.051 -0.296;-0.579;-0.425;-0.871;-0.356;-0.6;-0.084;0.384;0.42;-0.212;0.17;-0.429;-1.109;-0.831;0.132;-0.35;-0.426;-1.055;-0.605;-0.261;-0.113;-0.144;-0.326;-0.03;-0.653;0.33;-0.476;-0.042;1.092;-0.391;0.888;-0.646;-0.452;-0.572;-0.302;-1.022 0.978;0.973;0.955;0.975;0.977;0.981;0.989;0.976;0.986;0.991;0.97;0.981;0.97;0.971;0.956;0.938;0.954;0.965;0.976;0.964;0.954;0.968;0.97;0.967;0.972;0.982;0.941;0.989;0.968;0.98;0.983;0.966;0.969;0.976;0.985;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.56;12.42;13.7;13.77;13.32;13.31;15.21;14.95;13.75;13.7;16.09;14.67;15.11;16.33;17.56;17.02;14.5;15.28;15.55;15.23;15.75;17.02;22.88;19.9;25.26;22.98;26.55;31.67;15.68;16.43;16.31;14.99;15.15;18.01;19.68;18.2;20.31;19.87;17.0;18.67;19.0;19.35;14.99;15.8;14.65;14.24;14.81;16.19;16.17;14.19;14.19;12.76;13.41;16.77;16.05;13.65;14.22;13.23;13.85;14.99;14.38;18.11;16.16;12.1;11.73;13.71;12.53;12.64;15.47;17.89;18.03;19.48;21.76;19.16;13.68;13.42;12.51;13.86;12.67;12.82;12.26;12.03;12.9;14.78;13.89;15.09;11.13;10.73;12.59;11.94;10.77;10.98;10.92;11.45;13.04;13.15;13.39;12.79;11.6;13.72;13.84;14.47;15.32;13.97;12.51;14.8;14.75;15.55;13.34;13.05;17.14;19.6;15.77;15.11;19.56;16.21;17.69;15.56;17.6;15.19;16.51;16.62;21.4;18.99;19.35;15.99;17.39;17.3;19.52;21.47;20.59;21.21;24.36;20.31;24.29;20.73;18.27;19.27;19.26;21.79;17.42;19.46;18.27;14.75;18.94;18.72;18.46;19.72;21.71;21.04;20.65;14.61;14.36;18.09;17.15;14.89;15.05;16.99;16.94;17.91;15.65;18.2;19.01;16.19;21.02;18.19;15.58;20.91;18.87;16.78;17.82;18.06;19.28;22.06;20.62;22.61;20.08;17.19;15.33;19.17;18.1;18.43;22.43;28.88;29.33;35.71;17.5;19.49;15.5;14.82;18.62;23.14;24.45;33.41;36.88;13.0;14.97;16.2;16.7;13.1;16.27;14.77;17.56;14.03;12.46;12.12;14.1;13.55;13.68;13.22;12.41;11.65;12.37;13.41;12.6;14.25;13.61;13.12;15.5;11.71;14.16;15.08;17.01;14.46;12.86;13.38;13.59;15.61;19.19;22.23;21.6;21.46;11.4;10.38;10.68;12.07;12.7;13.37;11.1;12.29;11.59;12.56;13.08;13.23;16.48;15.13;11.76;12.21;12.43;11.47;12.45;15.13;13.63;14.62;11.41;10.53;12.38;10.59;8.92;14.33;12.7;16.0;18.55;18.71;22.2;17.93;21.0;19.66;23.68;13.85;14.16;14.56;14.4;17.33;16.96;17.91;17.19;18.4;17.44;20.44;17.8;16.58;17.04;17.42;17.59;18.2;18.84;18.91;19.27;20.99;12.39;12.84;12.99;12.55;12.62;13.79;13.35;12.99;13.11;13.45;13.73;17.98;17.37;16.23;16.89;18.34;18.27;18.35;17.51;18.38;21.19;19.99;19.56;22.52;19.73;27.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;12;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;15;13 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECS_A:LEU.14-.;5ECS_A:ASP.15-.;5ECS_A:TYR.16-.;5ECS_A:TRP.17-.;5ECS_A:PRO.18-.;5ECS_A:SER.19-.;5ECS_A:MET.20-.;5ECS_A:PHE.21-.;5ECS_A:GLY.22-.;5ECS_A:MET.23-.;5ECS_A:ARG.24-.;5ECS_A:ARG.26-.;5ECS_A:GLU.41-.;5ECS_A:ASP.42-.;5ECS_A:PHE.43-.;5ECS_A:SER.44-.;5ECS_A:LYS.46-.;5ECS_A:LEU.50-.;5ECS_A:ASN.54-.;5ECS_A:HIS.57-.;5ECS_A:LYS.58-.;5ECS_A:LYS.59-.;5ECS_A:ILE.60-.;5ECS_A:PRO.61-.;5ECS_A:VAL.62-.;5ECS_A:CYS.71-.;5ECS_A:GLU.72-.;5ECS_A:SER.73-.;5ECS_A:LEU.74-.;5ECS_A:ASN.75-.;5ECS_A:VAL.76-.;5ECS_A:ASP.109-.;5ECS_A:THR.113-.;5ECS_A:TRP.120-.;5ECS_A:TRP.169-.;5ECS_A:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.18;22.72;17.52;21.14;15.43;22.3;22.28;26.14;27.04;24.89;25.02;26.6;24.04;25.81;32.37;23.17;28.99;33.79;35.12;33.44 24.18000030517578;22.720001220703125;17.520000457763672;21.14000129699707;15.429999351501465;22.299999237060547;22.280000686645508;26.14000129699707;27.040000915527344;24.889999389648438;25.020000457763672;26.600000381469727;24.040000915527344;25.809999465942383;32.369998931884766;23.170000076293945;28.989999771118164;33.790000915527344;35.119998931884766;33.44000244140625 18.549999237060547;17.59500026702881;15.279999732971191;15.130000114440918;15.024999618530273;17.630001068115234;17.510000228881836;18.045000076293945;19.484999656677246;17.630001068115234;18.890000343322754;18.895000457763672;17.559999465942383;17.559999465942383;17.020000457763672;20.309999465942383;19.720001220703125;20.309999465942383;21.34000015258789;20.59000015258789 False 20.0 20.0 0.0 0.1639552116394043 0.3463532924652099 1.65 0.1880 0.1703 1.58 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.43 0.7 3804.0 1.0003392565534126 20.323535819158945 18.50500011444092 1.65000262305 1.65 4.090 5ECS True 0.0176999999999999 False True 5ECS_GSH_C 5ecs 2015-10-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.65000262305 5ecs__1__1.A_2.A__2.C 5ecs 1 artifact 21 11 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 2.C A 2 5ecs__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 14.92005;40.272000000000006;97.03085 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 2.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:hydrophobic_contacts;2.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 2.E A 3 2.A_74_64;2.A_46_36;2.A_72_62;2.A_59_49;2.A_21_11;2.A_60_50;2.A_73_63;1.A_110_100 1.A_106_96;1.A_110_100;2.A_16_6;2.A_18_8;2.A_19_9;2.A_20_10;2.A_21_11;2.A_22_12;2.A_24_14;2.A_43_33;2.A_46_36;2.A_57_47;2.A_58_48;2.A_59_49;2.A_60_50;2.A_61_51;2.A_71_61;2.A_72_62;2.A_73_63;2.A_74_64;2.A_109_99 15.0 1.48 18.0 1.27 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.28'] ['35.74'] ['0.68'] ['3.54'] ['154.91'] ['O12,C1', 'CD1,N2', 'C2,N3'] ['7199', '1901', '1637'] ['1.30', '1.34', '1.33'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.07', '3.08', '3.34'] ['1.23', '1.40', '1.40'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['366', '1637', '34'] ['116.54', '122.99', '114.19'] ['2.02', '2.15', '1.12'] ['0.17', '0.07', '0.40'] ['2.01', '-2.43', '-3.11'] ['120.59', '117.77', '110.69'] Pass GSH -154454 234 5ECS__D__GSH 0.936 0.121 23.82 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.083;0.045;0.09;0.074;0.065;0.064;0.08;0.098;0.073;0.068;0.119;0.066;0.06;0.069;0.084;0.072;0.096;0.078;0.04;0.08;0.146;0.112;0.076;0.098;0.066;0.072;0.07;0.124;0.157;0.093;0.111;0.058;0.08;0.075;0.104;0.078;0.074 -0.374;-1.015;0.035;-0.362;-0.579;-0.619;-0.341;0.216;-0.322;-0.599;0.053;-0.829;-0.991;-0.612;-0.176;-0.465;-0.535;-0.505;-1.088;-0.299;0.247;-0.285;-0.567;0.091;-0.731;-0.254;-0.844;0.535;1.563;-0.141;0.444;-0.797;-0.257;-0.332;0.384;-0.243;-0.398 0.973;0.977;0.952;0.97;0.99;0.988;0.987;0.976;0.985;0.99;0.966;0.975;0.966;0.971;0.946;0.931;0.957;0.938;0.983;0.962;0.934;0.962;0.966;0.98;0.987;0.986;0.966;0.98;0.98;0.975;0.978;0.969;0.973;0.971;0.98;0.969;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.56;12.92;15.04;15.27;14.98;15.1;15.68;18.12;14.62;14.01;17.5;16.64;15.88;16.42;17.34;17.72;16.31;15.62;17.62;15.24;16.07;19.89;23.56;20.25;23.84;22.96;24.83;27.79;18.14;18.61;17.8;16.1;19.75;18.28;20.14;17.8;21.67;18.92;19.48;19.57;21.5;19.97;16.02;16.6;16.85;16.09;16.3;16.97;16.7;15.31;13.51;14.71;14.08;14.46;15.01;14.45;16.25;14.77;15.32;15.03;15.79;17.88;16.83;13.86;14.72;14.44;12.51;13.89;14.97;18.17;18.09;16.52;18.82;16.62;15.77;13.83;13.04;13.98;13.07;13.18;14.58;13.73;11.47;14.33;15.81;15.93;12.28;9.74;11.84;13.88;11.41;12.92;13.2;12.11;14.06;12.73;13.47;14.57;12.77;14.74;14.11;13.34;16.62;14.76;14.46;18.38;17.01;17.11;16.04;16.71;19.46;19.32;17.4;17.5;18.74;20.07;18.01;19.76;17.14;18.2;18.88;20.62;25.05;22.65;23.88;17.68;20.69;19.85;22.04;21.19;22.36;24.14;23.35;20.7;24.9;24.26;23.67;23.78;21.39;23.11;22.37;21.65;19.03;17.73;19.05;21.21;19.32;20.0;22.95;25.26;24.89;17.72;15.62;19.84;19.52;17.67;17.39;17.02;19.37;17.75;18.21;19.63;19.11;17.74;15.83;19.35;15.69;20.88;19.85;20.98;19.51;17.89;19.06;21.79;21.82;21.51;21.28;20.84;18.77;19.0;21.51;19.71;23.04;24.59;33.94;37.37;19.91;18.5;16.43;16.23;18.5;21.81;24.78;34.73;37.78;15.62;15.89;14.75;16.5;14.82;15.37;16.53;16.96;14.48;13.2;13.95;15.06;14.5;14.63;12.96;13.82;13.97;12.86;14.22;14.25;18.05;15.65;12.77;15.77;13.45;14.71;13.42;17.09;12.88;13.22;13.76;12.98;14.95;19.21;20.37;19.94;22.63;13.32;12.1;12.84;12.8;15.39;13.62;12.64;11.94;13.73;12.73;11.82;15.08;17.35;17.71;11.82;12.31;13.21;12.44;12.29;11.38;13.33;13.53;11.94;11.21;11.61;12.45;10.48;12.16;13.28;13.08;16.32;16.51;20.17;20.22;21.37;22.14;23.65;14.02;14.24;14.79;14.93;15.35;17.12;16.54;17.95;20.0;18.33;22.07;22.48;19.33;18.48;19.76;19.6;20.82;21.08;21.84;20.14;24.27;12.39;13.01;15.16;13.74;13.03;13.91;14.89;14.95;15.22;15.43;14.25;13.84;13.13;14.17;15.4;13.11;13.14;14.92;13.56;15.32;15.76;13.76;17.28;17.17;16.19;16.82;17.99;21.08;17.86;17.89;18.79;21.99;20.47;20.27;21.95;21.09;27.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;12;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;12;15;13 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECS_B:LEU.14-.;5ECS_B:ASP.15-.;5ECS_B:TYR.16-.;5ECS_B:TRP.17-.;5ECS_B:PRO.18-.;5ECS_B:SER.19-.;5ECS_B:MET.20-.;5ECS_B:PHE.21-.;5ECS_B:GLY.22-.;5ECS_B:MET.23-.;5ECS_B:ARG.24-.;5ECS_B:ARG.26-.;5ECS_B:GLU.41-.;5ECS_B:ASP.42-.;5ECS_B:PHE.43-.;5ECS_B:SER.44-.;5ECS_B:LYS.46-.;5ECS_B:LEU.50-.;5ECS_B:ASN.54-.;5ECS_B:HIS.57-.;5ECS_B:LYS.58-.;5ECS_B:LYS.59-.;5ECS_B:ILE.60-.;5ECS_B:PRO.61-.;5ECS_B:VAL.62-.;5ECS_B:CYS.71-.;5ECS_B:GLU.72-.;5ECS_B:SER.73-.;5ECS_B:LEU.74-.;5ECS_B:ASN.75-.;5ECS_B:VAL.76-.;5ECS_B:ASP.109-.;5ECS_B:THR.113-.;5ECS_B:TRP.120-.;5ECS_B:PHE.166-.;5ECS_B:TRP.169-.;5ECS_B:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 23.17;19.76;16.14;17.32;19.49;19.43;22.17;22.79;24.67;21.64;22.54;26.52;22.28;21.86;27.11;23.24;26.13;33.47;30.76;35.85 23.170000076293945;19.760000228881836;16.14000129699707;17.31999969482422;19.489999771118164;19.43000030517578;22.170000076293945;22.790000915527344;24.670000076293945;21.64000129699707;22.540000915527344;26.520000457763672;22.280000686645508;21.85999870300293;27.110000610351562;23.240001678466797;26.130001068115234;33.470001220703125;30.760000228881836;35.849998474121094 17.989999771118164;17.31999969482422;15.730000019073486;15.320000648498535;15.200000286102295;17.59999942779541;16.790000915527344;18.130000114440918;19.43000030517578;17.984999656677246;19.21500015258789;19.90999984741211;18.770000457763672;17.75;17.34000015258789;21.190000534057617;21.085000038146973;21.809999465942383;22.160000801086426;22.790000915527344 False 20.0 20.0 0.0 0.1670682430267334 0.3463532924652099 1.65 0.1880 0.1703 1.58 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.43 0.7 3804.0 1.0003392565534126 20.323535819158945 18.50500011444092 1.65000262305 1.65 4.090 5ECS True 0.0176999999999999 False True 5ECS_GSH_D 5ecs 2015-10-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.65000262305 5ecs__2__1.B_2.B__1.D 5ecs 2 artifact 20 12 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.D B 2 5ecs__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 48.958149999999996;19.0457;49.0039 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 12 1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_109_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_109_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.F B 3 1.B_21_11;1.B_73_63;1.B_46_36;1.B_72_62;1.B_74_64;1.B_109_99;1.B_60_50;2.B_110_100 1.B_16_6;1.B_18_8;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_71_61;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;2.B_110_100 15.0 1.44 18.0 1.44 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.46'] ['36.28'] ['0.08'] ['3.81'] ['155.51'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['2.96', '3.70'] ['1.40', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.31'] ['-4.81'] ['108.78'] Pass GSH -154455 235 5ECS__D__GSH 0.936 0.121 23.82 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.083;0.045;0.09;0.074;0.065;0.064;0.08;0.098;0.073;0.068;0.119;0.066;0.06;0.069;0.084;0.072;0.096;0.078;0.04;0.08;0.146;0.112;0.076;0.098;0.066;0.072;0.07;0.124;0.157;0.093;0.111;0.058;0.08;0.075;0.104;0.078;0.074 -0.374;-1.015;0.035;-0.362;-0.579;-0.619;-0.341;0.216;-0.322;-0.599;0.053;-0.829;-0.991;-0.612;-0.176;-0.465;-0.535;-0.505;-1.088;-0.299;0.247;-0.285;-0.567;0.091;-0.731;-0.254;-0.844;0.535;1.563;-0.141;0.444;-0.797;-0.257;-0.332;0.384;-0.243;-0.398 0.973;0.977;0.952;0.97;0.99;0.988;0.987;0.976;0.985;0.99;0.966;0.975;0.966;0.971;0.946;0.931;0.957;0.938;0.983;0.962;0.934;0.962;0.966;0.98;0.987;0.986;0.966;0.98;0.98;0.975;0.978;0.969;0.973;0.971;0.98;0.969;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.56;12.92;15.04;15.27;14.98;15.1;15.68;18.12;14.62;14.01;17.5;16.64;15.88;16.42;17.34;17.72;16.31;15.62;17.62;15.24;16.07;19.89;23.56;20.25;23.84;22.96;24.83;27.79;18.14;18.61;17.8;16.1;19.75;18.28;20.14;17.8;21.67;18.92;19.48;19.57;21.5;19.97;16.02;16.6;16.85;16.09;16.3;16.97;16.7;15.31;13.51;14.71;14.08;14.46;15.01;14.45;16.25;14.77;15.32;15.03;15.79;17.88;16.83;13.86;14.72;14.44;12.51;13.89;14.97;18.17;18.09;16.52;18.82;16.62;15.77;13.83;13.04;13.98;13.07;13.18;14.58;13.73;11.47;14.33;15.81;15.93;12.28;9.74;11.84;13.88;11.41;12.92;13.2;12.11;14.06;12.73;13.47;14.57;12.77;14.74;14.11;13.34;16.62;14.76;14.46;18.38;17.01;17.11;16.04;16.71;19.46;19.32;17.4;17.5;18.74;20.07;18.01;19.76;17.14;18.2;18.88;20.62;25.05;22.65;23.88;17.68;20.69;19.85;22.04;21.19;22.36;24.14;23.35;20.7;24.9;24.26;23.67;23.78;21.39;23.11;22.37;21.65;19.03;17.73;19.05;21.21;19.32;20.0;22.95;25.26;24.89;17.72;15.62;19.84;19.52;17.67;17.39;17.02;19.37;17.75;18.21;19.63;19.11;17.74;15.83;19.35;15.69;20.88;19.85;20.98;19.51;17.89;19.06;21.79;21.82;21.51;21.28;20.84;18.77;19.0;21.51;19.71;23.04;24.59;33.94;37.37;19.91;18.5;16.43;16.23;18.5;21.81;24.78;34.73;37.78;15.62;15.89;14.75;16.5;14.82;15.37;16.53;16.96;14.48;13.2;13.95;15.06;14.5;14.63;12.96;13.82;13.97;12.86;14.22;14.25;18.05;15.65;12.77;15.77;13.45;14.71;13.42;17.09;12.88;13.22;13.76;12.98;14.95;19.21;20.37;19.94;22.63;13.32;12.1;12.84;12.8;15.39;13.62;12.64;11.94;13.73;12.73;11.82;15.08;17.35;17.71;11.82;12.31;13.21;12.44;12.29;11.38;13.33;13.53;11.94;11.21;11.61;12.45;10.48;12.16;13.28;13.08;16.32;16.51;20.17;20.22;21.37;22.14;23.65;14.02;14.24;14.79;14.93;15.35;17.12;16.54;17.95;20.0;18.33;22.07;22.48;19.33;18.48;19.76;19.6;20.82;21.08;21.84;20.14;24.27;12.39;13.01;15.16;13.74;13.03;13.91;14.89;14.95;15.22;15.43;14.25;13.84;13.13;14.17;15.4;13.11;13.14;14.92;13.56;15.32;15.76;13.76;17.28;17.17;16.19;16.82;17.99;21.08;17.86;17.89;18.79;21.99;20.47;20.27;21.95;21.09;27.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;12;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;12;15;13 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECS_B:LEU.14-.;5ECS_B:ASP.15-.;5ECS_B:TYR.16-.;5ECS_B:TRP.17-.;5ECS_B:PRO.18-.;5ECS_B:SER.19-.;5ECS_B:MET.20-.;5ECS_B:PHE.21-.;5ECS_B:GLY.22-.;5ECS_B:MET.23-.;5ECS_B:ARG.24-.;5ECS_B:ARG.26-.;5ECS_B:GLU.41-.;5ECS_B:ASP.42-.;5ECS_B:PHE.43-.;5ECS_B:SER.44-.;5ECS_B:LYS.46-.;5ECS_B:LEU.50-.;5ECS_B:ASN.54-.;5ECS_B:HIS.57-.;5ECS_B:LYS.58-.;5ECS_B:LYS.59-.;5ECS_B:ILE.60-.;5ECS_B:PRO.61-.;5ECS_B:VAL.62-.;5ECS_B:CYS.71-.;5ECS_B:GLU.72-.;5ECS_B:SER.73-.;5ECS_B:LEU.74-.;5ECS_B:ASN.75-.;5ECS_B:VAL.76-.;5ECS_B:ASP.109-.;5ECS_B:THR.113-.;5ECS_B:TRP.120-.;5ECS_B:PHE.166-.;5ECS_B:TRP.169-.;5ECS_B:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 23.17;19.76;16.14;17.32;19.49;19.43;22.17;22.79;24.67;21.64;22.54;26.52;22.28;21.86;27.11;23.24;26.13;33.47;30.76;35.85 23.170000076293945;19.760000228881836;16.14000129699707;17.31999969482422;19.489999771118164;19.43000030517578;22.170000076293945;22.790000915527344;24.670000076293945;21.64000129699707;22.540000915527344;26.520000457763672;22.280000686645508;21.85999870300293;27.110000610351562;23.240001678466797;26.130001068115234;33.470001220703125;30.760000228881836;35.849998474121094 17.989999771118164;17.31999969482422;15.730000019073486;15.320000648498535;15.200000286102295;17.59999942779541;16.790000915527344;18.130000114440918;19.43000030517578;17.984999656677246;19.21500015258789;19.90999984741211;18.770000457763672;17.75;17.34000015258789;21.190000534057617;21.085000038146973;21.809999465942383;22.160000801086426;22.790000915527344 False 20.0 20.0 0.0 0.1670682430267334 0.3463532924652099 1.65 0.1880 0.1703 1.58 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.43 0.7 3804.0 1.0003392565534126 20.323535819158945 18.50500011444092 1.65000262305 1.65 4.090 5ECS True 0.0176999999999999 False True 5ECS_GSH_D 5ecs 2015-10-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.65000262305 5ecs__2__1.B_2.B__2.D 5ecs 2 artifact 20 12 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 2.D B 2 5ecs__2__2.D 2 D GSH SMALLMOLECULE cofactor 11 23.58385;19.0457;47.2571 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 12 2.B_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_21_type:hydrophobic_contacts;2.B_21_type:hydrophobic_contacts;2.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_109_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.B_109_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;2.B B;B 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 2.F B 3 2.B_74_64;2.B_46_36;2.B_72_62;2.B_109_99;2.B_21_11;2.B_60_50;2.B_73_63;1.B_110_100 1.B_110_100;2.B_16_6;2.B_18_8;2.B_19_9;2.B_20_10;2.B_21_11;2.B_22_12;2.B_24_14;2.B_43_33;2.B_46_36;2.B_57_47;2.B_58_48;2.B_59_49;2.B_60_50;2.B_61_51;2.B_71_61;2.B_72_62;2.B_73_63;2.B_74_64;2.B_109_99 15.0 1.44 18.0 1.44 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.46'] ['36.28'] ['0.08'] ['3.81'] ['155.51'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['2.96', '3.70'] ['1.40', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.31'] ['-4.81'] ['108.78'] Pass GSH -175567 256 6ZTC__C__GSH 0.936 0.118 33.78 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.109;0.115;0.112;0.099;0.073;0.114;0.142;0.142;0.172;0.151;0.15;0.098;0.08;0.12;0.084;0.083;0.116;0.089;0.127;0.142;0.095;0.086;0.107;0.076;0.088;0.14;0.055;0.062;0.098;0.264;0.094;0.062;0.066;0.06;0.056;0.07;0.073;0.035;0.106 0.14;0.23;0.065;-0.505;-0.52;-0.272;0.815;0.685;1.37;0.349;1.261;-0.137;-0.962;0.174;-0.49;-0.341;-0.438;-0.525;0.406;0.685;-0.258;-0.66;-0.038;-0.81;-0.285;0.639;-1.019;-0.844;-0.043;3.299;-0.204;-0.815;-0.844;-0.89;-1.003;-0.78;-0.745;nan;nan 0.962;0.928;0.926;0.95;0.976;0.933;0.977;0.972;0.975;0.928;0.892;0.912;0.945;0.912;0.976;0.95;0.934;0.97;0.975;0.954;0.968;0.98;0.986;0.986;0.985;0.969;0.981;0.972;0.928;0.843;0.962;0.981;0.969;0.987;0.986;0.978;0.98;0.984;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.22;21.23;23.07;25.98;19.95;20.79;18.86;17.8;19.6;20.19;19.75;19.64;22.15;29.26;33.9;28.24;25.64;31.97;34.05;31.59;32.49;33.7;32.86;31.68;27.85;26.6;25.04;28.5;33.48;44.38;43.09;22.73;22.13;18.1;18.2;20.18;20.56;19.67;22.55;25.07;26.03;26.11;18.75;22.63;25.69;20.67;22.93;19.87;19.93;19.42;23.34;23.89;30.6;35.78;33.33;34.52;43.25;18.68;18.56;18.46;16.63;19.9;17.58;15.0;16.41;17.23;17.19;17.25;15.33;16.35;16.4;16.41;16.74;17.45;17.86;17.83;19.18;17.32;39.68;43.83;45.32;43.95;50.7;60.73;62.26;68.74;63.42;41.5;44.79;42.55;39.35;40.24;37.42;35.69;32.56;31.89;29.65;31.86;29.22;33.86;29.91;38.31;34.64;34.48;40.21;38.81;35.77;34.16;21.49;26.56;28.65;28.14;23.16;22.95;23.45;28.43;28.03;29.92;27.2;28.68;25.76;25.2;28.71;22.34;27.03;21.15;21.86;22.39;23.23;22.06;23.35;25.04;22.98;24.72;24.95;23.34;27.08;28.93;32.88;30.79;28.38;26.45;23.64;21.31;26.99;31.99;37.89;42.33;42.08;24.62;21.39;21.78;23.98;23.84;24.85;23.79;28.8;18.67;18.09;17.82;20.7;20.25;18.77;20.37;18.47;18.87;21.85;24.37;22.43;25.53;20.71;26.66;17.9;17.53;14.94;18.71;15.87;16.83;18.09;16.74;18.26;16.6;14.94;14.95;16.18;17.46;15.43;14.77;16.57;18.15;18.19;16.1;16.64;16.33;17.07;16.37;18.81;14.84;14.25;13.79;12.67;14.75;18.46;21.03;17.12;14.86;13.94;14.37;14.93;13.09;15.87;16.61;16.64;15.15;16.14;18.0;16.72;14.32;20.25;19.93;22.36;21.39;20.83;22.05;22.86;22.85;25.59;25.17;28.52;34.61;27.51;30.37;36.48;38.55;44.24;46.18;38.47;38.27;35.56;36.2;32.43;34.89;32.92;33.9;38.75;35.71;49.21;50.9;54.92;55.85;40.74;16.79;18.1;20.47;17.24;17.23;17.99;19.98;20.96;22.78;20.37;22.13;25.84;14.02;14.52;15.17;14.47;14.91;16.56;16.11;16.21;15.7;16.96;19.3;18.23;21.25;14.74;17.4;16.9;17.08;16.31;18.4;19.51;16.88;18.08;18.22;18.48;17.75;22.55;23.58;21.94;16.89;21.42;21.99;20.95;21.54;23.6;21.89;25.39;20.05;20.91;20.1;18.41;21.36;22.05;26.09;21.16;23.35;23.22;22.27;28.6;40.08;35.18;37.45;31.62;31.36;29.82;29.28;29.59;38.91;36.08;42.28;40.21;38.35;36.81;32.78;35.34;33.25;29.14;31.32;35.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;20 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;20 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZTC_A:TYR.9-.;6ZTC_A:PHE.10-.;6ZTC_A:MET.12-.;6ZTC_A:ARG.13-.;6ZTC_A:GLY.14-.;6ZTC_A:ARG.15-.;6ZTC_A:ALA.16-.;6ZTC_A:ILE.18-.;6ZTC_A:ILE.19-.;6ZTC_A:GLN.37-.;6ZTC_A:TRP.40-.;6ZTC_A:PRO.41-.;6ZTC_A:LYS.44-.;6ZTC_A:LEU.47-.;6ZTC_A:PHE.49-.;6ZTC_A:GLY.50-.;6ZTC_A:LYS.51-.;6ZTC_A:ILE.52-.;6ZTC_A:PRO.53-.;6ZTC_A:ILE.54-.;6ZTC_A:HIS.63-.;6ZTC_A:GLN.64-.;6ZTC_A:SER.65-.;6ZTC_A:LEU.66-.;6ZTC_A:ALA.67-.;6ZTC_A:ILE.68-.;6ZTC_A:ASP.97-.;6ZTC_A:SER.101-.;6ZTC_A:TRP.105-.;6ZTC_A:ALA.106-.;6ZTC_A:TYR.153-.;6ZTC_B:ALA.91-.;6ZTC_B:ASP.94-.;6ZTC_B:THR.95-.;6ZTC_B:ASP.97-.;6ZTC_B:ASP.98-.;6ZTC_B:PHE.99-.;6ZTC_D:MG..-.;6ZTC_E:QPN..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.78;23.96;19.94;19.49;27.15;24.35;28.19;32.62;30.71;31.23;38.08;32.06;32.37;36.31;39.35;41.06;36.53;54.2;58.81;44.41 24.780000686645508;23.959999084472656;19.940000534057617;19.489999771118164;27.149999618530273;24.349998474121094;28.190000534057617;32.619998931884766;30.71000099182129;31.23000144958496;38.08000183105469;32.060001373291016;32.369998931884766;36.30999755859375;39.349998474121094;41.060001373291016;36.529998779296875;54.20000076293945;58.80999755859375;44.40999984741211 21.660000801086426;21.40499973297119;21.27999973297119;19.9350004196167;21.299999237060547;23.399999618530273;23.790000915527344;25.119998931884766;28.28499984741211;27.149999618530273;30.790000915527344;30.71000099182129;28.614999771118164;30.71000099182129;31.339999198913574;31.989999771118164;31.72499942779541;32.21500015258789;32.619998931884766;32.060001373291016 False 20.0 20.0 0.0 0.2644665241241455 1.3774540424346924 1.84 0.23 0.16 2.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.12 3.26 4041.0 1.0515537733952145 31.9153515763482 27.51000022888184 1.84 1.84 1.600 6ZTC 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False 6ZTC_GSH_H 6ztc 2020-07-17 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.84 6ztc__1__1.A_1.B__1.H_1.I 6ztc 1 holo 39 26 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.I B;B 2;4 6ztc__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 6.0922;6.73935;23.877099999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 17 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_94_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_51_type:hydrophobic_contacts;1.B_51_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L;1.I B;B 6;4 1.B_64_63;1.B_44_43;1.B_51_50;1.B_52_51;1.B_15_14;1.B_66_65;1.B_65_64;1.A_98_96;1.A_94_92 1.A_94_92;1.A_98_96;1.B_9_8;1.B_10_9;1.B_12_11;1.B_15_14;1.B_40_39;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_101_100;1.B_106_105;1.B_153_152 15.0 0.51 12.0 0.78 15.0 ['O2,C2,N3,CA3'] ['1624'] ['17.58'] ['7.19'] ['0.04'] ['3.88'] ['23.07'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.07'] ['-2.13'] ['108.28'] Fail GSH -184308 156 3W8S__B__GSH__B 0.972 0.082 14.82 1.0 40.0 1.0 A 301.0 B 2.0 . B False 0.074;0.067;0.064;0.077;0.099;0.096;0.105;0.073;0.073;0.081;0.071;0.088;0.092;0.068;0.103;0.089;0.073;0.097;0.118;0.104;0.124;0.114;0.14;0.101;0.104;0.122;0.265;0.137;0.219 -0.841;-1.072;-1.163;-0.646;-0.318;-0.374;-0.473;-0.943;-0.792;-1.108;-0.945;-0.667;-0.393;-1.114;-0.514;-0.511;-1.022;-0.355;-0.372;-0.309;0.076;-0.039;0.244;-0.834;-0.397;-0.009;2.99;0.408;nan 0.978;0.979;0.969;0.978;0.961;0.979;0.975;0.971;0.952;0.976;0.978;0.982;0.973;0.973;0.974;0.966;0.984;0.972;0.967;0.978;0.955;0.985;0.981;0.966;0.963;0.939;0.917;0.973;0.631 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0;1.0;1.0;1.0 10.66;9.77;9.68;8.92;9.67;10.81;8.32;8.67;10.09;10.16;9.32;10.33;11.3;11.13;10.9;11.79;11.29;12.86;14.07;10.78;12.19;12.94;12.81;12.93;15.04;15.87;15.0;17.31;18.44;16.59;11.64;11.69;11.4;11.77;11.55;14.38;13.97;16.1;13.04;12.89;9.88;9.92;9.39;9.46;9.43;9.19;9.7;9.52;9.19;9.5;9.85;9.11;18.74;18.3;18.54;19.91;17.01;14.73;14.59;12.32;13.83;12.78;11.34;11.73;11.74;11.9;20.13;17.97;19.95;19.09;18.81;20.72;20.28;15.64;15.78;17.21;14.53;18.43;19.19;19.12;17.69;16.67;16.38;14.46;15.01;15.42;12.9;13.59;17.0;12.97;11.89;11.36;10.75;10.5;11.04;12.37;11.81;12.3;12.49;10.95;12.42;11.99;11.25;12.15;12.61;10.38;10.47;10.93;10.48;11.06;12.07;13.49;13.49;11.94;10.95;9.7;9.51;9.55;9.68;8.99;7.88;7.68;8.85;9.36;9.59;9.01;9.46;8.82;8.27;8.61;9.19;10.05;10.32;8.86;8.98;8.5;9.51;9.13;8.82;9.08;8.9;9.11;8.65;8.65;8.34;9.91;9.71;9.91;11.06;9.58;8.05;8.46;9.45;8.52;8.49;8.85;9.03;10.32;9.94;9.56;11.32;15.21;18.42;18.12;22.52;17.79;19.36;9.28;8.64;9.8;12.17;7.57;9.48;9.36;10.18;11.44;8.09;8.11;7.01;7.44;11.76;11.83;11.11;10.77;14.4;17.47;21.7;25.47;26.75;13.36;13.21;13.57;13.02;12.06;11.9;11.58;11.9;30.33;34.01;36.13;34.86;34.35;36.37;39.42;34.16;39.09;40.01;40.34;39.7;39.1;50.04;53.45;53.29;54.78;49.87;54.93;10.69;11.31;11.69;10.72;11.43;13.29;13.53;14.03;13.08;13.82;14.65;16.25;57.91;55.78;54.35;55.62;59.27;52.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 8;13;12;5;6;6;9;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;9;12;13;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True 3W8S_A:THR.7-.;3W8S_A:TYR.8-.;3W8S_A:PHE.9-.;3W8S_A:GLY.13-.;3W8S_A:ALA.14-.;3W8S_A:ALA.15-.;3W8S_A:ILE.18-.;3W8S_A:TRP.39-.;3W8S_A:PRO.40-.;3W8S_A:LYS.43-.;3W8S_A:MET.46-.;3W8S_A:PHE.48-.;3W8S_A:GLY.49-.;3W8S_A:GLN.50-.;3W8S_A:LEU.51-.;3W8S_A:PRO.52-.;3W8S_A:VAL.53-.;3W8S_A:ALA.62-.;3W8S_A:GLN.63-.;3W8S_A:SER.64-.;3W8S_A:PHE.65-.;3W8S_A:ALA.66-.;3W8S_A:ILE.67-.;3W8S_A:LYS.96-.;3W8S_A:ASN.100-B;3W8S_A:MET.110-.;3W8S_A:PHE.112-.;3W8S_A:TYR.159-.;3W8S_F:GOL..-. 8.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 9.12;9.3;9.02;8.12;9.49;9.57;9.64;11.05;10.7;11.01;12.18;11.81;10.55;13.82;20.42;11.33;11.21;11.43;11.66;11.8 16.610000610351562;17.079999923706055;16.720001220703125;14.769999504089355;18.329999923706055;16.65999984741211;16.440000534057617;18.130001068115234;17.84000015258789;17.110000610351562;17.71000099182129;18.670000076293945;17.030000686645508;17.260000228881836;19.0;19.34000015258789;20.510000228881836;22.40999984741211;24.020000457763672;23.869998931884766 12.21500015258789;10.949999809265137;11.0600004196167;10.394999980926514;11.550000190734863;11.789999961853027;11.34000015258789;12.140000343322754;13.489999771118164;12.140000343322754;13.039999961853027;13.489999771118164;12.779999732971191;12.820000171661377;14.069999694824219;14.65999984741211;15.039999961853027;15.039999961853027;16.59000015258789;14.729999542236328 False 20.0 20.0 0.0 0.1275711059570312 0.5180759429931641 2.07 0.22 0.17 1.45 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 3.41 1897.0 0.930712100150157 19.54322641402276 16.130001068115234 2.07 2.07 0.300 3W8S True 0.0499999999999999 False True 3W8S_GSH_B 3w8s 2013-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.07 3w8s__1__1.A_2.A__1.B 3w8s 1 artifact 17 13 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.B A 2 3w8s__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -18.8807;-15.287600000000001;-11.434249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_96_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_96_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.G;2.G A;A 5;5 1.A_64_62;1.A_65_63;1.A_50_48;1.A_96_94;1.A_63_61;1.A_51_49;1.A_43_41;2.A_97_95 1.A_8_6;1.A_9_7;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;2.A_93_91;2.A_94_92;2.A_97_95 15.0 1.03 12.0 1.28 15.0 ['CB2,CA2,C2', 'CA2,CB2,SG2'] ['85', '34'] ['109.76', '114.19'] ['2.06', '1.12'] ['0.04', '0.41'] ['-2.36', '-2.40'] ['104.90', '111.50'] Pass GSH -184309 157 3W8S__B__GSH__A 0.972 0.082 14.82 1.0 40.0 1.0 A 301.0 B 2.0 . A True 0.074;0.067;0.064;0.077;0.099;0.096;0.105;0.073;0.073;0.081;0.071;0.088;0.092;0.068;0.103;0.089;0.073;0.097;0.118;0.104;0.124;0.114;0.14;0.101;0.104;0.122;0.265;0.137;0.219 -0.841;-1.072;-1.163;-0.646;-0.318;-0.374;-0.473;-0.943;-0.792;-1.108;-0.945;-0.667;-0.393;-1.114;-0.514;-0.511;-1.022;-0.355;-0.372;-0.309;0.076;-0.039;0.244;-0.834;-0.397;-0.009;2.99;0.408;nan 0.978;0.979;0.969;0.978;0.961;0.979;0.975;0.971;0.952;0.976;0.978;0.982;0.973;0.973;0.974;0.966;0.984;0.972;0.967;0.978;0.955;0.985;0.981;0.966;0.963;0.939;0.917;0.973;0.631 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7;1.0;1.0;1.0;1.0 10.66;9.77;9.68;8.92;9.67;10.81;8.32;8.67;10.09;10.16;9.32;10.33;11.3;11.13;10.9;11.79;11.29;12.86;14.07;10.78;12.19;12.94;12.81;12.93;15.04;15.87;15.0;17.31;18.44;16.59;11.64;11.69;11.4;11.77;11.55;14.38;13.97;16.1;13.04;12.89;9.88;9.92;9.39;9.46;9.43;9.19;9.7;9.52;9.19;9.5;9.85;9.11;18.74;18.3;18.54;19.91;17.01;14.73;14.59;12.32;13.83;12.78;11.34;11.73;11.74;11.9;20.13;17.97;19.95;19.09;18.81;20.72;20.28;15.64;15.78;17.21;14.53;18.43;19.19;19.12;17.69;16.67;16.38;14.46;15.01;15.42;12.9;13.59;17.0;12.97;11.89;11.36;10.75;10.5;11.04;12.37;11.81;12.3;12.49;10.95;12.42;11.99;11.25;12.15;12.61;10.38;10.47;10.93;10.48;11.06;12.07;13.49;13.49;11.94;10.95;9.7;9.51;9.55;9.68;8.99;7.88;7.68;8.85;9.36;9.59;9.01;9.46;8.82;8.27;8.61;9.19;10.05;10.32;8.86;8.98;8.5;9.51;9.13;8.82;9.08;8.9;9.11;8.65;8.65;8.34;9.91;9.71;9.91;11.06;9.58;8.05;8.46;9.45;8.52;8.49;8.85;9.03;10.32;9.94;9.56;11.32;15.21;18.42;18.12;22.52;17.79;19.36;9.28;8.64;9.8;12.17;7.57;9.48;9.36;10.18;11.44;8.09;8.11;7.01;7.44;11.76;11.83;11.11;10.77;14.4;17.47;21.7;25.47;26.75;14.75;15.84;15.06;12.98;17.61;20.76;21.14;24.42;30.33;34.01;36.13;34.86;34.35;36.37;39.42;34.16;39.09;40.01;40.34;39.7;39.1;50.04;53.45;53.29;54.78;49.87;54.93;10.69;11.31;11.69;10.72;11.43;13.29;13.53;14.03;13.08;13.82;14.65;16.25;57.91;55.78;54.35;55.62;59.27;52.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 8;13;12;5;6;6;9;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;9;12;13;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3W8S_A:THR.7-.;3W8S_A:TYR.8-.;3W8S_A:PHE.9-.;3W8S_A:GLY.13-.;3W8S_A:ALA.14-.;3W8S_A:ALA.15-.;3W8S_A:ILE.18-.;3W8S_A:TRP.39-.;3W8S_A:PRO.40-.;3W8S_A:LYS.43-.;3W8S_A:MET.46-.;3W8S_A:PHE.48-.;3W8S_A:GLY.49-.;3W8S_A:GLN.50-.;3W8S_A:LEU.51-.;3W8S_A:PRO.52-.;3W8S_A:VAL.53-.;3W8S_A:ALA.62-.;3W8S_A:GLN.63-.;3W8S_A:SER.64-.;3W8S_A:PHE.65-.;3W8S_A:ALA.66-.;3W8S_A:ILE.67-.;3W8S_A:LYS.96-.;3W8S_A:ASN.100-A;3W8S_A:MET.110-.;3W8S_A:PHE.112-.;3W8S_A:TYR.159-.;3W8S_F:GOL..-. 8.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 16.61;17.08;16.72;14.77;18.33;16.66;16.44;18.13;17.84;17.11;17.71;18.67;17.03;17.26;19.0;19.34;20.51;22.41;24.02;23.87 16.610000610351562;17.079999923706055;16.720001220703125;14.769999504089355;18.329999923706055;16.65999984741211;16.440000534057617;18.130001068115234;17.84000015258789;17.110000610351562;17.71000099182129;18.670000076293945;17.030000686645508;17.260000228881836;19.0;19.34000015258789;20.510000228881836;22.40999984741211;24.020000457763672;23.869998931884766 12.21500015258789;10.949999809265137;11.0600004196167;10.394999980926514;11.550000190734863;11.789999961853027;11.34000015258789;12.140000343322754;13.489999771118164;12.140000343322754;13.039999961853027;13.489999771118164;12.779999732971191;12.820000171661377;14.069999694824219;14.65999984741211;15.039999961853027;15.039999961853027;16.59000015258789;14.729999542236328 False 20.0 20.0 0.0 0.119974136352539 0.5180759429931641 2.07 0.22 0.17 1.45 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 3.41 1897.0 0.930712100150157 19.54322641402276 16.130001068115234 2.07 2.07 0.300 3W8S True 0.0499999999999999 False True 3W8S_GSH_B 3w8s 2013-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.07 3w8s__1__1.A_2.A__1.B 3w8s 1 artifact 17 13 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.B A 2 3w8s__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -18.8807;-15.287600000000001;-11.434249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_96_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_96_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.G;2.G A;A 5;5 1.A_64_62;1.A_65_63;1.A_50_48;1.A_96_94;1.A_63_61;1.A_51_49;1.A_43_41;2.A_97_95 1.A_8_6;1.A_9_7;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;2.A_93_91;2.A_94_92;2.A_97_95 15.0 0.76 12.0 1.26 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['101.94'] ['16.80'] ['1.11'] ['2.56'] ['-169.03'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '34', '34'] ['113.84', '111.28', '114.19'] ['2.33', '1.43', '1.12'] ['1.11', '0.99', '0.55'] ['-2.24', '-2.37', '-2.27'] ['108.62', '107.91', '111.64'] Pass GSH -184314 162 3W8S__B__GSH__B 0.972 0.082 14.82 1.0 40.0 1.0 A 301.0 B 2.0 . B False 0.074;0.067;0.064;0.077;0.099;0.096;0.105;0.073;0.073;0.081;0.071;0.088;0.092;0.068;0.103;0.089;0.073;0.097;0.118;0.104;0.124;0.114;0.14;0.101;0.104;0.122;0.265;0.137;0.219 -0.841;-1.072;-1.163;-0.646;-0.318;-0.374;-0.473;-0.943;-0.792;-1.108;-0.945;-0.667;-0.393;-1.114;-0.514;-0.511;-1.022;-0.355;-0.372;-0.309;0.076;-0.039;0.244;-0.834;-0.397;-0.009;2.99;0.408;nan 0.978;0.979;0.969;0.978;0.961;0.979;0.975;0.971;0.952;0.976;0.978;0.982;0.973;0.973;0.974;0.966;0.984;0.972;0.967;0.978;0.955;0.985;0.981;0.966;0.963;0.939;0.917;0.973;0.631 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0;1.0;1.0;1.0 10.66;9.77;9.68;8.92;9.67;10.81;8.32;8.67;10.09;10.16;9.32;10.33;11.3;11.13;10.9;11.79;11.29;12.86;14.07;10.78;12.19;12.94;12.81;12.93;15.04;15.87;15.0;17.31;18.44;16.59;11.64;11.69;11.4;11.77;11.55;14.38;13.97;16.1;13.04;12.89;9.88;9.92;9.39;9.46;9.43;9.19;9.7;9.52;9.19;9.5;9.85;9.11;18.74;18.3;18.54;19.91;17.01;14.73;14.59;12.32;13.83;12.78;11.34;11.73;11.74;11.9;20.13;17.97;19.95;19.09;18.81;20.72;20.28;15.64;15.78;17.21;14.53;18.43;19.19;19.12;17.69;16.67;16.38;14.46;15.01;15.42;12.9;13.59;17.0;12.97;11.89;11.36;10.75;10.5;11.04;12.37;11.81;12.3;12.49;10.95;12.42;11.99;11.25;12.15;12.61;10.38;10.47;10.93;10.48;11.06;12.07;13.49;13.49;11.94;10.95;9.7;9.51;9.55;9.68;8.99;7.88;7.68;8.85;9.36;9.59;9.01;9.46;8.82;8.27;8.61;9.19;10.05;10.32;8.86;8.98;8.5;9.51;9.13;8.82;9.08;8.9;9.11;8.65;8.65;8.34;9.91;9.71;9.91;11.06;9.58;8.05;8.46;9.45;8.52;8.49;8.85;9.03;10.32;9.94;9.56;11.32;15.21;18.42;18.12;22.52;17.79;19.36;9.28;8.64;9.8;12.17;7.57;9.48;9.36;10.18;11.44;8.09;8.11;7.01;7.44;11.76;11.83;11.11;10.77;14.4;17.47;21.7;25.47;26.75;13.36;13.21;13.57;13.02;12.06;11.9;11.58;11.9;30.33;34.01;36.13;34.86;34.35;36.37;39.42;34.16;39.09;40.01;40.34;39.7;39.1;50.04;53.45;53.29;54.78;49.87;54.93;10.69;11.31;11.69;10.72;11.43;13.29;13.53;14.03;13.08;13.82;14.65;16.25;57.91;55.78;54.35;55.62;59.27;52.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 8;13;12;5;6;6;9;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;9;12;13;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True 3W8S_A:THR.7-.;3W8S_A:TYR.8-.;3W8S_A:PHE.9-.;3W8S_A:GLY.13-.;3W8S_A:ALA.14-.;3W8S_A:ALA.15-.;3W8S_A:ILE.18-.;3W8S_A:TRP.39-.;3W8S_A:PRO.40-.;3W8S_A:LYS.43-.;3W8S_A:MET.46-.;3W8S_A:PHE.48-.;3W8S_A:GLY.49-.;3W8S_A:GLN.50-.;3W8S_A:LEU.51-.;3W8S_A:PRO.52-.;3W8S_A:VAL.53-.;3W8S_A:ALA.62-.;3W8S_A:GLN.63-.;3W8S_A:SER.64-.;3W8S_A:PHE.65-.;3W8S_A:ALA.66-.;3W8S_A:ILE.67-.;3W8S_A:LYS.96-.;3W8S_A:ASN.100-B;3W8S_A:MET.110-.;3W8S_A:PHE.112-.;3W8S_A:TYR.159-.;3W8S_F:GOL..-. 8.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 9.12;9.3;9.02;8.12;9.49;9.57;9.64;11.05;10.7;11.01;12.18;11.81;10.55;13.82;20.42;11.33;11.21;11.43;11.66;11.8 16.610000610351562;17.079999923706055;16.720001220703125;14.769999504089355;18.329999923706055;16.65999984741211;16.440000534057617;18.130001068115234;17.84000015258789;17.110000610351562;17.71000099182129;18.670000076293945;17.030000686645508;17.260000228881836;19.0;19.34000015258789;20.510000228881836;22.40999984741211;24.020000457763672;23.869998931884766 12.21500015258789;10.949999809265137;11.0600004196167;10.394999980926514;11.550000190734863;11.789999961853027;11.34000015258789;12.140000343322754;13.489999771118164;12.140000343322754;13.039999961853027;13.489999771118164;12.779999732971191;12.820000171661377;14.069999694824219;14.65999984741211;15.039999961853027;15.039999961853027;16.59000015258789;14.729999542236328 False 20.0 20.0 0.0 0.1275711059570312 0.5180759429931641 2.07 0.22 0.17 1.45 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 3.41 1897.0 0.930712100150157 19.54322641402276 16.130001068115234 2.07 2.07 0.300 3W8S True 0.0499999999999999 False True 3W8S_GSH_B 3w8s 2013-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.07 3w8s__1__1.A_2.A__2.B 3w8s 1 artifact 17 13 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 2.B A 2 3w8s__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -15.287600000000001;-18.8807;11.434249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_96_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;2.A_96_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.G;2.G A;A 5;5 2.A_51_49;2.A_63_61;2.A_65_63;2.A_64_62;2.A_50_48;2.A_43_41;2.A_96_94;1.A_97_95 1.A_93_91;1.A_94_92;1.A_97_95;2.A_8_6;2.A_9_7;2.A_14_12;2.A_39_37;2.A_43_41;2.A_49_47;2.A_50_48;2.A_51_49;2.A_52_50;2.A_62_60;2.A_63_61;2.A_64_62;2.A_65_63;2.A_96_94 15.0 1.03 12.0 1.28 15.0 ['CB2,CA2,C2', 'CA2,CB2,SG2'] ['85', '34'] ['109.76', '114.19'] ['2.06', '1.12'] ['0.04', '0.41'] ['-2.36', '-2.40'] ['104.90', '111.50'] Pass GSH -184315 163 3W8S__B__GSH__A 0.972 0.082 14.82 1.0 40.0 1.0 A 301.0 B 2.0 . A True 0.074;0.067;0.064;0.077;0.099;0.096;0.105;0.073;0.073;0.081;0.071;0.088;0.092;0.068;0.103;0.089;0.073;0.097;0.118;0.104;0.124;0.114;0.14;0.101;0.104;0.122;0.265;0.137;0.219 -0.841;-1.072;-1.163;-0.646;-0.318;-0.374;-0.473;-0.943;-0.792;-1.108;-0.945;-0.667;-0.393;-1.114;-0.514;-0.511;-1.022;-0.355;-0.372;-0.309;0.076;-0.039;0.244;-0.834;-0.397;-0.009;2.99;0.408;nan 0.978;0.979;0.969;0.978;0.961;0.979;0.975;0.971;0.952;0.976;0.978;0.982;0.973;0.973;0.974;0.966;0.984;0.972;0.967;0.978;0.955;0.985;0.981;0.966;0.963;0.939;0.917;0.973;0.631 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 8;13;12;5;6;6;9;15;8;10;9;12;5;10;9;8;8;6;10;7;12;6;9;10;9;9;12;13;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 7;12;11;4;5;5;8;14;7;9;8;11;4;9;8;7;7;5;9;6;11;5;8;9;8;8;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3W8S_A:THR.7-.;3W8S_A:TYR.8-.;3W8S_A:PHE.9-.;3W8S_A:GLY.13-.;3W8S_A:ALA.14-.;3W8S_A:ALA.15-.;3W8S_A:ILE.18-.;3W8S_A:TRP.39-.;3W8S_A:PRO.40-.;3W8S_A:LYS.43-.;3W8S_A:MET.46-.;3W8S_A:PHE.48-.;3W8S_A:GLY.49-.;3W8S_A:GLN.50-.;3W8S_A:LEU.51-.;3W8S_A:PRO.52-.;3W8S_A:VAL.53-.;3W8S_A:ALA.62-.;3W8S_A:GLN.63-.;3W8S_A:SER.64-.;3W8S_A:PHE.65-.;3W8S_A:ALA.66-.;3W8S_A:ILE.67-.;3W8S_A:LYS.96-.;3W8S_A:ASN.100-A;3W8S_A:MET.110-.;3W8S_A:PHE.112-.;3W8S_A:TYR.159-.;3W8S_F:GOL..-. 8.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 16.61;17.08;16.72;14.77;18.33;16.66;16.44;18.13;17.84;17.11;17.71;18.67;17.03;17.26;19.0;19.34;20.51;22.41;24.02;23.87 16.610000610351562;17.079999923706055;16.720001220703125;14.769999504089355;18.329999923706055;16.65999984741211;16.440000534057617;18.130001068115234;17.84000015258789;17.110000610351562;17.71000099182129;18.670000076293945;17.030000686645508;17.260000228881836;19.0;19.34000015258789;20.510000228881836;22.40999984741211;24.020000457763672;23.869998931884766 12.21500015258789;10.949999809265137;11.0600004196167;10.394999980926514;11.550000190734863;11.789999961853027;11.34000015258789;12.140000343322754;13.489999771118164;12.140000343322754;13.039999961853027;13.489999771118164;12.779999732971191;12.820000171661377;14.069999694824219;14.65999984741211;15.039999961853027;15.039999961853027;16.59000015258789;14.729999542236328 False 20.0 20.0 0.0 0.119974136352539 0.5180759429931641 2.07 0.22 0.17 1.45 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 3.41 1897.0 0.930712100150157 19.54322641402276 16.130001068115234 2.07 2.07 0.300 3W8S True 0.0499999999999999 False True 3W8S_GSH_B 3w8s 2013-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.07 3w8s__1__1.A_2.A__2.B 3w8s 1 artifact 17 13 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 2.B A 2 3w8s__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -15.287600000000001;-18.8807;11.434249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_96_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;2.A_96_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.A;2.A A;A 1;1 206;206 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A7 1.G;2.G A;A 5;5 2.A_51_49;2.A_63_61;2.A_65_63;2.A_64_62;2.A_50_48;2.A_43_41;2.A_96_94;1.A_97_95 1.A_93_91;1.A_94_92;1.A_97_95;2.A_8_6;2.A_9_7;2.A_14_12;2.A_39_37;2.A_43_41;2.A_49_47;2.A_50_48;2.A_51_49;2.A_52_50;2.A_62_60;2.A_63_61;2.A_64_62;2.A_65_63;2.A_96_94 15.0 0.76 12.0 1.26 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['101.94'] ['16.80'] ['1.11'] ['2.56'] ['-169.03'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '34', '34'] ['113.84', '111.28', '114.19'] ['2.33', '1.43', '1.12'] ['1.11', '0.99', '0.55'] ['-2.24', '-2.37', '-2.27'] ['108.62', '107.91', '111.64'] Pass GSH -186206 145 1OYJ__O__GSH 0.943 0.127 47.75 1.0 20.0 1.0 A 800.0 O 4.0 . True 0.15;0.135;0.181;0.15;0.123;0.081;0.052;0.093;0.113;0.087;0.075;0.069;0.097;0.095;0.086;0.084;0.091;0.13;0.093;0.064;0.106;0.116;0.11;0.119;0.16;0.042 1.08;0.053;0.508;0.846;0.461;-0.604;-1.013;-0.162;0.07;-0.69;-0.55;-0.672;-0.536;-0.654;-0.45;-0.367;-0.71;0.411;-0.245;-0.773;-0.049;0.111;-0.334;-0.394;0.656;nan 0.983;0.942;0.947;0.969;0.919;0.956;0.989;0.973;0.882;0.93;0.968;0.986;0.97;0.973;0.965;0.971;0.959;0.964;0.965;0.988;0.983;0.981;0.962;0.965;0.799;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.55;16.0;16.62;18.24;18.03;20.49;19.22;22.62;18.86;21.93;21.53;21.17;22.07;24.59;24.88;25.14;23.59;28.9;39.12;44.74;47.94;47.83;48.22;22.54;22.49;24.59;22.76;22.28;22.69;19.98;22.93;22.74;24.36;24.15;24.16;23.0;23.9;25.16;24.99;24.26;24.29;26.39;26.68;28.01;26.94;31.54;38.4;41.01;43.97;46.17;46.87;56.57;26.11;28.15;26.85;26.17;30.52;38.91;41.69;47.74;24.27;25.51;26.33;25.87;24.48;27.2;25.27;26.52;26.02;26.94;25.81;27.8;28.26;27.83;29.58;37.96;26.42;27.6;27.08;26.5;27.68;30.26;31.41;35.85;36.05;33.77;33.72;18.09;18.27;18.42;20.58;18.32;19.34;20.07;20.32;23.09;19.77;18.68;18.68;19.67;20.56;17.48;21.8;21.35;22.79;22.19;16.93;20.63;18.91;20.98;20.05;20.6;18.96;23.66;24.28;23.71;23.98;20.14;20.46;21.43;19.69;22.42;22.63;26.84;25.39;19.47;19.46;18.93;20.85;19.74;17.81;18.53;16.05;18.32;18.16;24.0;29.97;28.74;33.32;15.18;17.43;17.41;18.03;16.94;19.91;18.15;21.06;17.16;18.41;18.19;17.83;19.8;18.75;19.63;25.02;24.83;24.62;23.12;26.64;27.72;24.1;23.34;23.73;23.81;23.25;25.71;26.17;27.76;21.59;22.4;22.03;22.8;20.76;23.58;22.84;19.24;25.68;21.33;23.82;25.17;24.39;26.34;25.04;26.4;31.2;34.24;44.63;45.97;46.48;25.84;25.93;24.25;24.36;26.65;29.93;33.81;38.69;41.08;56.83;57.77;56.56;55.15;58.16;60.87;66.09;61.91;38.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;10;9;13;9;7;5;7;12;6;6;12;10;9;6;10;9;8;8;8;11;12;10;9;1 12;11;9;8;12;8;6;4;6;11;5;5;11;9;8;5;9;8;7;7;7;10;11;9;8;1 12;11;9;8;12;8;6;4;6;11;5;5;11;9;8;5;9;8;7;7;7;10;11;9;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OYJ_A:TYR.110-.;1OYJ_A:ARG.113-.;1OYJ_A:LYS.114-.;1OYJ_A:LEU.115-.;1OYJ_A:TYR.116-.;1OYJ_A:ASP.117-.;1OYJ_A:CYS.118-.;1OYJ_A:GLY.119-.;1OYJ_A:SER.120-.;1OYJ_A:ARG.121-.;1OYJ_A:ALA.132-.;1OYJ_A:ALA.133-.;1OYJ_A:ARG.135-.;1OYJ_A:GLU.136-.;1OYJ_A:MET.137-.;1OYJ_A:ALA.138-.;1OYJ_A:GLU.139-.;1OYJ_A:ILE.140-.;1OYJ_A:THR.143-.;1OYJ_B:PRO.51-.;1OYJ_B:VAL.52-.;1OYJ_B:HIS.53-.;1OYJ_B:ARG.54-.;1OYJ_B:LYS.55-.;1OYJ_B:ASP.117-.;1OYJ_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False O . 4.0 20.0 20.0 0.0 False 66.18;66.31;69.16;73.75;69.57;61.31;52.25;46.44;41.17;38.37;37.67;37.88;36.93;40.1;39.15;36.61;35.94;36.18;36.52;33.61 66.18000030517578;66.31000518798828;69.15999603271484;73.75;69.56999969482422;61.30999755859375;52.25;46.44000244140625;41.16999816894531;38.369998931884766;37.66999816894531;37.880001068115234;36.93000030517578;40.099998474121094;39.14999771118164;36.6099967956543;35.94000244140625;36.18000030517578;36.52000045776367;33.6099967956543 45.71500205993652;39.14999771118164;39.62499809265137;40.099998474121094;39.14999771118164;36.76999855041504;33.77000045776367;30.520000457763672;28.43000030517578;30.375;26.170000076293945;24.280000686645508;23.09000015258789;25.270000457763672;26.110000610351562;27.200000762939453;24.140000343322754;23.720001220703125;23.25;23.6850004196167 False 20.0 20.0 0.0 0.4055225849151611 8.472473859786987 1.95 0.2268 0.1779 10.62 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.48 11.42 7954.0 1.973925270588462 33.155620091182364 27.790000915527344 1.95 1.95 ? 1OYJ True 0.0489 False True 1OYJ_GSH_O 1oyj 2003-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.74 1.95 1oyj__1__1.A__1.E_1.O 1oyj 1 ion 18 2 1.A A 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.E;1.O A;A 2;4 1oyj__1__1.O 1 O GSH SMALLMOLECULE cofactor 11 45.63965;-1.444;54.425499999999985 [S]C[C@@H](C(=O)NCC(=O)[O])NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([O])=O)C([H])([H])[S] 305.06815620000043 -2.0658999999999983 4.0 6.0 0.0 20.0 False False True True 1 15 2 1.A_114_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.E;1.RA A;A 2;6 1.A_114_111 1.A_110_107;1.A_113_110;1.A_114_111;1.A_117_114;1.A_118_115;1.A_119_116;1.A_121_118;1.A_136_133;1.A_137_134;1.A_139_136;1.A_140_137;1.A_143_140;1.B_52_49;1.B_54_51;1.B_55_52 14.0 1.23 18.0 1.61 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['90.96', '98.49'] ['32.28', '31.79'] ['10.70', '3.93'] ['0.00', '1.18'] ['-124.45', '54.32'] ['CB1,CA1', 'O12,C1'] ['31', '7199'] ['1.53', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.16', '-2.61'] ['1.57', '1.22'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '7200', '372', '366', '34'] ['113.38', '124.09', '113.04', '116.54', '114.19'] ['3.41', '2.27', '2.23', '2.02', '1.12'] ['0.01', '0.02', '0.41', '0.05', '2.19'] ['2.14', '-2.59', '3.07', '-2.08', '-4.71'] ['120.69', '118.21', '119.89', '112.35', '108.91'] yes ['CA1'] ['WRONG HAND'] Pass GSH -186207 146 1OYJ__EA__GSH 0.922 0.122 46.38 1.0 20.0 1.0 C 803.0 EA 4.0 . True 0.165;0.128;0.159;0.154;0.136;0.139;0.142;0.163;0.082;0.054;0.066;0.098;0.099;0.074;0.081;0.107;0.089;0.089;0.074;0.073;0.108;0.088;0.072;0.115;0.091;0.109;0.163;0.13;0.081;0.027;0.106 0.735;0.576;1.129;0.56;0.068;-0.103;0.667;1.378;-0.589;-0.962;-0.645;-0.199;-0.505;-0.57;-0.428;-0.381;-0.739;-0.39;-0.57;-0.965;-0.091;-0.342;-0.624;0.151;-0.328;-0.35;0.246;0.177;nan;nan;nan 0.974;0.976;0.983;0.978;0.948;0.954;0.957;0.852;0.945;0.979;0.982;0.915;0.947;0.968;0.978;0.982;0.957;0.972;0.981;0.97;0.957;0.963;0.952;0.945;0.988;0.944;0.966;0.886;0.956;0.991;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.4;22.41;21.21;20.97;20.62;25.36;31.48;26.15;19.88;20.91;20.62;24.09;20.72;21.86;24.33;22.52;20.64;21.78;22.02;21.81;20.64;20.8;22.69;22.47;21.61;23.3;20.4;22.29;23.64;25.06;23.36;23.18;25.01;24.25;27.62;25.67;28.58;28.06;28.62;28.66;35.8;41.7;44.71;50.67;54.53;50.94;26.08;24.99;27.36;26.31;23.06;23.91;24.7;26.54;23.51;27.29;26.36;26.75;28.68;25.52;26.6;28.65;29.99;26.03;28.72;29.25;29.08;29.41;36.34;42.12;42.74;47.65;49.41;50.18;56.02;28.78;30.13;27.36;27.78;32.35;40.5;52.13;47.45;25.53;26.16;26.27;25.5;26.59;30.63;25.48;27.11;27.7;29.42;28.43;30.21;29.41;29.73;30.98;39.74;28.85;28.59;27.71;27.97;27.38;28.96;29.48;29.21;31.8;30.51;33.23;19.11;19.0;19.93;19.05;17.91;21.52;21.33;22.26;22.68;21.56;21.83;19.56;20.03;17.51;20.68;21.4;18.86;20.04;22.67;17.9;20.1;19.3;21.47;20.5;20.5;20.66;20.7;23.28;26.96;24.96;20.55;21.17;21.05;21.27;22.6;23.55;25.91;30.1;19.59;20.3;20.32;21.72;19.7;20.12;20.31;19.38;19.65;20.05;23.8;31.99;33.32;33.93;18.32;19.71;20.49;20.97;19.42;19.7;20.55;26.06;19.88;21.21;20.15;21.49;20.79;20.69;21.91;25.25;25.21;24.94;24.6;24.6;25.17;25.59;23.01;24.07;23.4;22.61;23.55;25.44;23.06;22.99;24.25;23.63;23.31;24.22;26.32;23.73;23.33;23.52;21.32;24.41;27.46;26.95;25.86;28.15;32.77;41.67;44.91;51.71;54.54;57.86;27.21;28.33;27.45;26.35;28.68;31.03;33.27;38.44;40.48;58.05;59.26;59.39;59.71;59.51;61.5;64.28;60.87;41.05;54.81;74.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;9;12;10;9;13;9;7;5;7;12;6;6;12;10;9;6;10;9;8;8;8;11;12;10;9;1;1;1 8;12;7;8;11;9;8;12;8;6;4;6;11;5;5;11;9;8;5;9;8;7;7;7;10;11;9;8;1;1;1 8;12;7;8;11;9;8;12;8;6;4;6;11;5;5;11;9;8;5;9;8;7;7;7;10;11;9;8;1;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OYJ_C:ASP.109-.;1OYJ_C:TYR.110-.;1OYJ_C:VAL.111-.;1OYJ_C:ASP.112-.;1OYJ_C:ARG.113-.;1OYJ_C:LYS.114-.;1OYJ_C:LEU.115-.;1OYJ_C:TYR.116-.;1OYJ_C:ASP.117-.;1OYJ_C:CYS.118-.;1OYJ_C:GLY.119-.;1OYJ_C:SER.120-.;1OYJ_C:ARG.121-.;1OYJ_C:ALA.132-.;1OYJ_C:ALA.133-.;1OYJ_C:ARG.135-.;1OYJ_C:GLU.136-.;1OYJ_C:MET.137-.;1OYJ_C:ALA.138-.;1OYJ_C:GLU.139-.;1OYJ_C:ILE.140-.;1OYJ_C:THR.143-.;1OYJ_D:PRO.51-.;1OYJ_D:VAL.52-.;1OYJ_D:HIS.53-.;1OYJ_D:ARG.54-.;1OYJ_D:LYS.55-.;1OYJ_D:ASP.117-.;1OYJ_W:MG..-.;1OYJ_Y:CL..-.;1OYJ_AA:CL..-. 0.0 0.0 0.0 0.0 0.0 False False EA . 4.0 20.0 20.0 0.0 False 68.3;64.03;67.84;68.29;69.93;58.51;49.07;45.68;39.13;36.13;36.66;37.73;32.72;37.34;38.12;37.45;33.8;35.52;33.67;37.73 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SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_17_type:hydrophobic_contacts;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_55_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_113_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_113_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.SA;1.RA B;A 6;6 1.A_68_66;1.A_69_67;1.A_17_15;1.A_55_53;1.A_56_54;1.A_70_68;1.A_42_40;1.A_112_109;1.B_113_109 1.A_12_10;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_20_18;1.A_39_37;1.A_42_40;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_72_70;1.A_112_109;1.A_116_113;1.B_113_109 15.0 1.17 18.0 2.39 23.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '47', '1178', '1624', '843', '285', '285'] ['107.24', '66.89', '34.08', '45.89', '47.45', '107.08', '105.17'] ['40.39', '50.12', '6.97', '5.22', '20.17', '39.43', '37.82'] ['0.34', '19.28', '5.30', '7.80', '0.26', '6.64', '3.53'] ['4.43', '0.00', '0.17', '0.06', '4.39', '0.70', '1.05'] ['-41.29', '28.74', '139.79', '-51.69', '-136.94', '-136.68', '46.51'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.72', '-2.42'] ['1.21', '1.22'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['31', '93', '639', '7200', '2669', '471', '3342', '34', '3515', '366', '34', '655', '241'] ['110.17', '110.30', '122.14', '124.09', '122.02', '115.83', '111.16', '111.28', '120.45', '116.54', '114.19', '121.37', '113.06'] ['2.62', '2.38', '3.53', '2.27', '1.83', '1.73', '2.72', '1.43', '2.10', '2.02', '1.12', '2.48', '3.08'] ['4.99', '1.79', '0.43', '0.08', '0.02', '0.09', '0.01', '1.35', '0.02', '1.61', '0.01', '1.19', '0.56'] ['4.10', '3.10', '2.33', '-2.82', '-2.17', '2.23', '-2.26', '-2.63', '-2.05', '3.31', '-2.77', '-4.46', '3.27'] ['120.91', '117.69', '130.35', '117.69', '118.04', '119.70', '105.01', '107.54', '116.14', '123.22', '111.08', '110.31', '123.13'] ['N3', 'HB23'] ['2.31', '2.02'] ['0.45', '0.41'] ['121', '147'] Pass GSH -186213 152 1OYJ__U__GSH 0.936 0.107 42.89 1.0 20.0 1.0 B 801.0 U 4.0 . True 0.125;0.118;0.135;0.094;0.092;0.094;0.087;0.081;0.085;0.125;0.155;0.119;0.182;0.118;0.075;0.081;0.113;0.167;0.078;0.102;0.071;0.116;0.11;0.119;0.108;0.161;0.087;0.128;0.147;0.159;0.15;0.224;0.167;0.164;0.103;0.228;0.088 0.462;-0.014;0.053;-0.407;-0.429;-0.258;-0.318;-0.604;-0.432;0.369;1.158;0.302;0.78;0.646;-0.936;-0.604;0.018;1.159;-0.991;-0.228;-0.724;0.111;-0.334;-0.394;-0.091;1.043;-0.471;0.44;0.679;0.25;0.733;2.501;1.307;1.187;-0.254;2.869;nan 0.986;0.979;0.942;0.981;0.968;0.968;0.959;0.984;0.962;0.969;0.973;0.979;0.97;0.99;0.97;0.963;0.897;0.979;0.945;0.963;0.978;0.981;0.962;0.965;0.98;0.965;0.971;0.988;0.973;0.952;0.981;0.967;0.982;0.977;0.962;0.721;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.01;17.77;18.12;17.85;17.05;17.93;22.35;16.67;23.43;22.53;23.92;19.37;20.49;17.68;14.88;19.7;24.74;29.46;22.0;22.07;24.59;24.88;25.14;23.59;28.9;39.12;44.74;47.94;47.83;48.22;20.63;22.19;23.43;23.85;21.93;25.15;26.17;27.3;21.95;23.76;22.9;21.85;24.78;25.71;26.8;26.48;22.05;22.91;23.26;21.86;24.31;27.3;31.7;28.42;33.34;33.6;32.28;21.22;23.41;22.31;21.75;22.83;24.49;27.39;23.0;25.06;25.15;25.12;29.55;25.55;29.26;22.18;22.89;22.63;21.8;24.31;26.09;26.18;22.51;22.81;23.22;21.39;22.54;24.47;22.85;23.58;22.71;20.56;24.87;23.19;24.09;23.22;21.18;21.58;22.22;23.1;22.16;26.13;24.5;29.84;27.44;29.14;21.14;20.94;21.4;21.39;18.1;19.8;18.73;20.39;20.08;18.55;21.11;20.47;24.94;20.25;23.4;19.22;20.79;21.26;23.01;21.56;28.03;23.2;24.37;25.4;25.29;24.07;25.6;27.89;28.96;25.86;26.07;28.74;28.93;29.66;28.41;31.91;32.16;29.28;29.05;29.64;30.5;29.37;30.0;31.03;32.3;30.36;30.13;30.25;30.51;31.74;27.68;27.14;26.42;23.63;27.52;29.56;30.65;30.52;25.08;23.1;23.5;24.85;24.47;23.22;24.04;24.78;22.8;26.15;24.93;23.88;23.93;24.47;21.86;25.65;20.4;21.59;22.4;22.03;22.8;20.76;23.58;22.84;19.24;25.68;21.33;23.82;25.17;24.39;26.34;25.04;26.4;31.2;34.24;44.63;45.97;46.48;25.84;25.93;24.25;24.36;26.65;29.93;33.81;38.69;41.08;24.16;22.0;22.2;21.85;20.71;25.98;27.15;27.19;21.11;22.13;21.63;22.03;22.22;24.34;21.95;22.24;22.0;22.84;23.43;23.43;23.78;23.21;24.3;25.4;25.14;26.2;25.18;27.18;24.81;24.73;24.52;22.49;20.88;26.13;28.85;23.6;22.59;23.98;22.49;23.84;24.09;28.0;26.85;26.14;22.65;22.93;22.59;21.34;23.71;23.47;22.1;22.7;22.95;23.34;22.81;22.26;21.95;23.22;22.04;21.37;22.54;21.53;19.26;20.65;21.88;23.06;21.73;21.11;20.05;21.65;22.52;22.28;25.0;26.71;30.38;34.2;34.79;30.86;31.5;31.81;37.33;56.05;56.82;56.59;56.73;56.63;58.88;61.52;61.43;64.46;65.05;66.07;67.92;65.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;9;9;12;15;8;7;8;12;5;12;7;10;9;9;5;10;9;9;11;12;10;9;8;8;8;7;10;7;9;8;9;9;13;1 11;8;11;8;8;11;14;7;6;7;11;4;11;6;9;8;8;4;9;8;8;10;11;9;8;7;7;7;6;9;6;8;7;8;8;12;1 11;8;11;8;8;11;14;7;6;7;11;4;11;6;9;8;8;4;9;8;8;10;11;9;8;7;7;7;6;9;6;8;7;8;8;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OYJ_A:PHE.106-.;1OYJ_A:ASP.109-.;1OYJ_A:ARG.113-.;1OYJ_B:LEU.10-.;1OYJ_B:ASP.11-.;1OYJ_B:PHE.12-.;1OYJ_B:TRP.13-.;1OYJ_B:VAL.14-.;1OYJ_B:SER.15-.;1OYJ_B:PRO.16-.;1OYJ_B:PHE.17-.;1OYJ_B:GLY.18-.;1OYJ_B:ARG.20-.;1OYJ_B:CYS.21-.;1OYJ_B:GLU.37-.;1OYJ_B:ASP.38-.;1OYJ_B:LEU.39-.;1OYJ_B:GLY.40-.;1OYJ_B:LYS.42-.;1OYJ_B:LEU.46-.;1OYJ_B:ASN.50-.;1OYJ_B:HIS.53-.;1OYJ_B:ARG.54-.;1OYJ_B:LYS.55-.;1OYJ_B:ILE.56-.;1OYJ_B:PRO.57-.;1OYJ_B:VAL.58-.;1OYJ_B:VAL.66-.;1OYJ_B:SER.67-.;1OYJ_B:GLU.68-.;1OYJ_B:SER.69-.;1OYJ_B:LEU.70-.;1OYJ_B:VAL.71-.;1OYJ_B:ILE.72-.;1OYJ_B:ASP.112-.;1OYJ_B:TYR.116-.;1OYJ_R:CL..-. 0.0 0.0 0.0 0.0 0.0 False False U . 4.0 20.0 20.0 0.0 False 37.71;39.92;32.44;33.11;29.09;38.98;38.89;39.71;40.69;36.43;42.44;42.91;38.11;45.95;52.21;45.26;50.79;57.1;57.38;58.76 37.709999084472656;39.92000198364258;32.44000244140625;33.1099967956543;29.09000015258789;38.980003356933594;38.88999938964844;39.709999084472656;40.689998626708984;36.43000030517578;42.44000244140625;42.90999984741211;38.1099967956543;45.95000076293945;52.209999084472656;45.26000213623047;50.790000915527344;57.099998474121094;57.380001068115234;58.76000213623047 26.14000129699707;25.4350004196167;24.295000076293945;23.77500057220459;24.295000076293945;26.849998474121094;26.135001182556152;27.315000534057617;31.949999809265137;27.369999885559082;29.49000072479248;29.464999198913574;26.72499942779541;26.97499942779541;26.09000015258789;29.84000015258789;29.369998931884766;29.93000030517578;30.25;30.510000228881836 False 20.0 20.0 0.0 0.5086917877197266 8.472473859786987 1.95 0.2268 0.1779 10.62 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.48 11.42 7954.0 1.973925270588462 33.155620091182364 27.790000915527344 1.95 1.95 ? 1OYJ True 0.0489 False True 1OYJ_GSH_U 1oyj 2003-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.74 1.95 1oyj__1__1.A_1.B__1.U 1oyj 1 artifact 21 12 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.U B 4 1oyj__1__1.U 1 U GSH SMALLMOLECULE cofactor 11 34.798049999999996;-0.6645;62.020399999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 12 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_56_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_17_type:hydrophobic_contacts;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8034501,SCOP2__8022121,SCOP2__8034502,SCOP2__8022122,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.SA B 6 1.B_69_66;1.B_17_14;1.B_42_39;1.B_68_65;1.B_56_53;1.B_70_67;1.B_55_52;1.A_113_110 1.A_109_106;1.A_113_110;1.B_12_9;1.B_15_12;1.B_16_13;1.B_17_14;1.B_20_17;1.B_39_36;1.B_42_39;1.B_53_50;1.B_54_51;1.B_55_52;1.B_56_53;1.B_57_54;1.B_67_64;1.B_68_65;1.B_69_66;1.B_70_67;1.B_72_69;1.B_112_108;1.B_116_112 15.0 1.27 18.0 2.2 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3'] ['55', '677', '42', '47', '285'] ['65.02', '64.71', '63.71', '94.97', '114.84'] ['15.10', '15.64', '24.78', '50.12', '47.96'] ['15.14', '4.24', '12.91', '47.36', '0.69'] ['0.00', '0.15', '0.00', '0.00', '3.51'] ['-78.43', '106.28', '-145.27', '0.67', '-148.68'] ['O12,C1', 'CB2,CA2'] ['7199', '34'] ['1.30', '1.53'] ['0.03', '0.01'] ['0.00', '0.00'] ['-3.04', '2.13'] ['1.20', '1.55'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['31', '93', '639', '639', '29', '471', '3342', '34', '655'] ['110.17', '110.30', '122.14', '113.38', '113.84', '115.83', '111.16', '114.19', '121.37'] ['2.62', '2.38', '3.53', '3.41', '2.33', '1.73', '2.72', '1.12', '2.48'] ['0.18', '3.07', '0.34', '1.91', '0.05', '0.09', '0.05', '0.07', '0.33'] ['2.26', '3.64', '-4.29', '4.59', '2.73', '3.05', '-2.79', '2.03', '-2.54'] ['116.09', '118.97', '107.01', '129.00', '120.20', '121.12', '103.56', '116.48', '115.08'] yes ['CA1'] ['WRONG HAND'] Pass GSH -186215 154 1OYJ__DA__GSH 0.894 0.125 40.42 1.0 20.0 1.0 C 802.0 DA 4.0 . True 0.081;0.074;0.082;0.082;0.076;0.088;0.115;0.133;0.153;0.164;0.147;0.132;0.128;0.174;0.115;0.203;0.099;0.091;0.067;0.062;0.149;0.077;0.094;0.104;0.082;0.136;0.132;0.178;0.22;0.192;0.229;0.154;0.163;0.082;0.098;0.087;0.236;0.139;0.235 -0.698;-0.716;-0.536;-0.444;-0.716;-0.378;0.182;0.647;0.909;0.502;1.374;-0.131;0.145;1.383;0.23;1.462;-0.686;-0.474;-0.79;-0.837;0.269;-1.006;-0.411;-0.024;-0.582;0.482;-0.131;1.235;2.412;1.862;2.671;0.56;1.378;-0.589;-0.043;-0.42;1.309;0.321;1.601 0.983;0.978;0.972;0.976;0.986;0.982;0.981;0.976;0.992;0.984;0.993;0.934;0.959;0.951;0.859;0.939;0.961;0.955;0.977;0.976;0.952;0.953;0.952;0.98;0.989;0.953;0.94;0.986;0.968;0.98;0.966;0.978;0.852;0.945;0.96;0.962;0.859;0.961;0.848 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.21;20.69;21.1;20.36;20.13;21.8;26.03;21.36;20.99;21.41;20.67;22.9;20.89;23.78;28.35;23.56;19.81;20.63;22.08;23.35;21.6;24.35;30.49;28.37;30.83;34.14;30.63;21.91;23.27;21.85;21.7;24.22;23.01;24.58;23.32;24.73;25.38;24.34;22.73;23.05;24.8;22.2;22.59;22.08;21.02;24.35;26.3;24.01;21.28;22.28;22.01;21.14;23.06;24.01;22.26;21.44;22.44;22.41;22.99;24.11;22.4;21.31;22.41;19.93;22.71;23.01;22.57;26.07;24.57;28.19;25.49;29.13;21.17;21.85;22.43;21.39;20.84;20.74;21.83;19.78;19.77;19.66;20.07;20.82;18.84;17.27;21.32;20.24;22.14;21.58;17.62;23.23;26.3;24.88;26.14;26.54;27.34;26.1;28.17;27.63;28.47;26.47;25.55;25.55;25.34;23.58;25.61;26.41;27.75;29.6;25.59;26.34;27.48;23.82;27.76;30.43;32.57;30.93;26.06;25.93;26.58;26.34;25.44;26.92;25.87;24.48;27.92;32.76;39.94;38.14;25.57;25.27;26.1;23.22;26.19;25.06;25.64;24.2;19.94;23.83;23.67;23.43;23.79;23.76;22.15;22.55;26.84;24.62;24.63;24.72;22.82;25.76;27.12;25.21;18.38;23.39;23.36;23.37;23.75;23.26;23.65;26.59;22.96;27.35;23.2;23.0;24.18;24.6;24.85;25.56;29.99;35.47;42.19;49.69;52.27;50.8;24.2;25.4;24.26;25.5;25.41;27.35;32.69;36.41;37.55;23.7;21.06;20.94;21.86;21.84;20.86;24.69;26.2;21.64;21.85;21.66;24.74;20.72;21.41;23.7;21.09;20.17;22.37;22.92;19.58;21.16;18.37;23.5;23.55;22.93;23.51;23.18;25.77;21.92;21.31;21.08;21.0;22.4;25.0;30.12;26.91;28.22;21.05;21.99;21.31;22.81;22.19;20.09;20.35;21.76;21.76;22.46;21.4;23.9;27.02;24.82;21.91;22.04;21.46;20.24;22.65;21.57;24.64;20.83;20.86;20.13;21.37;20.87;21.5;21.84;23.84;22.29;23.64;25.06;23.36;23.18;25.01;24.25;27.62;26.03;28.72;29.25;29.08;29.41;36.34;42.12;42.74;47.65;49.41;50.18;56.02;28.78;30.13;27.36;27.78;32.35;40.5;52.13;47.45;20.26;22.85;22.57;23.41;22.39;23.05;22.79;22.25;24.13;20.49;21.93;25.55;21.3;23.07;24.56;25.21;25.66;26.85;25.51;25.27;28.43;27.45;26.08;27.77;26.88;66.47;68.46;69.92;70.24;68.82;70.59;72.24;73.24;74.29;30.67;30.49;29.25;28.61;31.91;32.68;36.19;31.3;39.19;40.21;41.33;39.69;41.12;46.01;52.9;59.58;62.6;64.15;59.13 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1OYJ_C:LEU.10-.;1OYJ_C:ASP.11-.;1OYJ_C:PHE.12-.;1OYJ_C:TRP.13-.;1OYJ_C:VAL.14-.;1OYJ_C:SER.15-.;1OYJ_C:PRO.16-.;1OYJ_C:PHE.17-.;1OYJ_C:GLY.18-.;1OYJ_C:ARG.20-.;1OYJ_C:CYS.21-.;1OYJ_C:GLU.37-.;1OYJ_C:ASP.38-.;1OYJ_C:LEU.39-.;1OYJ_C:GLY.40-.;1OYJ_C:ASN.41-.;1OYJ_C:LYS.42-.;1OYJ_C:LEU.46-.;1OYJ_C:ASN.50-.;1OYJ_C:HIS.53-.;1OYJ_C:ARG.54-.;1OYJ_C:LYS.55-.;1OYJ_C:ILE.56-.;1OYJ_C:PRO.57-.;1OYJ_C:VAL.58-.;1OYJ_C:SER.67-.;1OYJ_C:GLU.68-.;1OYJ_C:SER.69-.;1OYJ_C:LEU.70-.;1OYJ_C:VAL.71-.;1OYJ_C:ILE.72-.;1OYJ_C:ASP.112-.;1OYJ_C:TYR.116-.;1OYJ_C:ASP.117-.;1OYJ_C:TRP.175-.;1OYJ_C:PHE.220-.;1OYJ_C:LYS.227-.;1OYJ_D:ASP.109-.;1OYJ_D:ARG.113-. 0.0 0.0 0.0 0.0 0.0 False False DA . 4.0 20.0 20.0 0.0 False 35.52;38.48;38.28;33.64;32.29;40.98;39.42;40.95;36.5;39.13;35.97;35.87;32.54;40.28;44.54;42.17;45.84;51.92;53.8;50.29 35.52000045776367;38.480003356933594;38.28000259399414;33.63999938964844;32.290000915527344;40.980003356933594;39.42000198364258;40.95000076293945;36.5;39.12999725341797;35.970001220703125;35.869998931884766;32.540000915527344;40.28000259399414;44.540000915527344;42.16999816894531;45.84000015258789;51.92000198364258;53.79999923706055;50.290000915527344 26.96500015258789;25.010000228881836;24.130000114440918;23.52999973297119;23.700000762939453;26.395000457763672;25.449999809265137;27.769999504089355;32.56999969482422;26.774999618530273;28.190000534057617;26.34000015258789;25.559999465942383;25.5;25.519999504089355;27.41499900817871;26.84000015258789;26.59000015258789;30.43000030517578;27.094999313354492 False 20.0 20.0 0.0 0.5268540382385254 8.472473859786987 1.95 0.2268 0.1779 10.62 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.48 11.42 7954.0 1.973925270588462 33.155620091182364 27.790000915527344 1.95 1.95 ? 1OYJ True 0.0489 False True 1OYJ_GSH_DA 1oyj 2003-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.74 1.95 1oyj__2__1.C__1.DA 1oyj 2 artifact 22 12 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.DA C 4 1oyj__2__1.DA 1 DA GSH SMALLMOLECULE cofactor 10 38.028650000000006;55.18155;77.55535 SC[C@@H](C(=O)NCC(=O)O)NC(=O)C/C=C(\C(=O)O)/N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 12 1.C_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Npl__acceptortype:O3__protisdon:False__sidechain:True;1.C_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_17_type:hydrophobic_contacts;1.C_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_55_type:water_bridges__donortype:N3__acceptortype:Npl__protisdon:True;1.C_112_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_112_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.TA C 6 1.C_68_65;1.C_69_66;1.C_17_14;1.C_55_52;1.C_56_53;1.C_70_67;1.C_42_39;1.C_112_109;1.C_54_51 1.C_12_9;1.C_14_11;1.C_15_12;1.C_16_13;1.C_17_14;1.C_18_15;1.C_20_17;1.C_39_36;1.C_42_39;1.C_53_50;1.C_54_51;1.C_55_52;1.C_56_53;1.C_57_54;1.C_67_64;1.C_68_65;1.C_69_66;1.C_70_67;1.C_72_69;1.C_112_109;1.C_116_113;1.D_113_108 14.0 1.11 18.0 1.66 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['55', '677', '47'] ['98.07', '105.56', '81.05'] ['41.81', '38.89', '50.12'] ['1.79', '0.89', '33.44'] ['1.82', '3.84', '0.00'] ['136.94', '-43.72', '14.59'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.33'] ['1.22'] ['CB1,CA1,C1', 'O12,C1,O11', 'CG1,CB1,CA1'] ['93', '7200', '29'] ['110.30', '124.09', '113.84'] ['2.38', '2.27', '2.33'] ['5.99', '0.00', '1.09'] ['4.87', '-2.42', '2.10'] ['121.89', '118.59', '118.74'] ['SG2', 'HB23'] ['2.23', '1.97'] ['0.81', '0.47'] ['15', '103'] yes ['CA1'] ['PLANAR'] Pass GSH -186216 155 1OYJ__FA__GSH 0.782 0.298 72.25 0.5 20.0 1.0 C 804.0 FA 4.0 . True 0.066;0.099;0.13;0.109;0.175;0.093;0.186;0.07;0.103;0.071;0.074;0.084;0.064;0.077;0.096;0.148;0.077;0.076;0.084;0.075;0.085;0.128;0.125;0.244 -0.645;-0.505;0.398;0.233;0.672;-0.43;0.581;-0.573;-0.396;-0.631;-0.57;-0.323;-0.808;-0.594;-0.64;0.254;-0.384;-0.466;-0.323;-0.698;-0.411;0.44;0.409;1.425 0.982;0.947;0.968;0.968;0.898;0.981;0.957;0.981;0.972;0.981;0.968;0.988;0.968;0.956;0.966;0.928;0.981;0.972;0.954;0.972;0.965;0.948;0.957;0.801 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.48;27.11;27.7;29.42;28.85;28.59;27.71;27.97;27.38;28.96;29.48;29.21;31.8;30.51;33.23;27.27;28.25;29.42;31.44;27.61;30.63;29.65;31.01;29.92;30.46;31.07;34.29;29.96;29.89;32.95;29.72;33.38;29.42;32.32;37.01;37.04;33.6;31.58;31.71;30.37;29.68;33.3;38.94;44.81;50.53;55.15;55.13;56.1;27.8;27.33;26.86;24.84;27.07;27.83;29.66;33.03;24.83;25.15;22.6;21.99;27.09;34.64;39.98;43.03;41.78;21.34;21.32;19.61;18.36;21.12;21.61;20.11;18.33;21.66;24.34;27.31;27.44;26.93;18.45;19.28;18.87;19.96;20.07;19.11;19.0;19.93;19.05;17.91;22.01;22.51;23.12;22.37;20.69;21.7;22.32;20.06;22.62;21.38;21.85;22.79;24.12;26.12;23.53;21.44;24.75;24.26;25.09;26.11;27.24;31.71;24.8;24.81;25.51;25.7;25.54;27.56;29.26;30.91;28.56;24.49;25.55;25.68;25.57;25.89;30.56;38.71;46.73;50.22;51.88;52.83;25.6;26.75;27.56;25.14;26.4;29.39;28.45;29.32;29.81;30.79;29.86;29.45;29.27;30.54;27.61;26.05;26.21;24.01;26.47;26.07;25.54;27.2;29.1;26.54;25.51;22.08;24.73;24.61;24.8;24.93;29.13;30.24;33.95;29.9;32.97;34.55;39.69;26.11;26.35;28.28;29.21;24.67;29.41;22.98;31.38;33.44;35.78;38.62;50.39;52.09;55.3;55.2;51.2;52.78;51.9;53.49;52.01 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;12;9;15;12;9;10;5;10;6;6;5;7;13;10;12;7;5;5;12;13;8;5;10 4;11;8;14;11;8;9;4;9;5;5;4;6;12;9;11;6;4;4;11;12;7;4;9 4;11;8;14;11;8;9;4;9;5;5;4;6;12;9;11;6;4;4;11;12;7;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;P;P;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OYJ_C:GLY.119-.;1OYJ_C:ARG.121-.;1OYJ_C:LEU.122-.;1OYJ_C:TRP.123-.;1OYJ_C:ARG.124-.;1OYJ_C:LEU.125-.;1OYJ_C:LYS.126-.;1OYJ_C:GLY.127-.;1OYJ_C:GLN.130-.;1OYJ_C:ALA.131-.;1OYJ_C:ALA.132-.;1OYJ_C:GLY.134-.;1OYJ_C:SER.178-.;1OYJ_C:TYR.179-.;1OYJ_C:GLU.180-.;1OYJ_C:ARG.181-.;1OYJ_C:CYS.182-.;1OYJ_C:GLY.183-.;1OYJ_C:GLY.184-.;1OYJ_C:PHE.185-.;1OYJ_C:TYR.218-.;1OYJ_C:VAL.221-.;1OYJ_C:GLY.222-.;1OYJ_C:LYS.225-. 0.0 0.0 0.0 0.0 0.0 False False FA . 4.0 20.0 20.0 20.0 False 80.28;79.29;80.46;81.22;81.91;77.66;76.0;72.91;72.6;69.33;64.02;66.99;67.17;56.69;46.73;71.33;73.33;75.52;75.37;76.18 80.27999877929688;79.28999328613281;80.45999908447266;81.2199935913086;81.91000366210938;77.65999603271484;76.0;72.91000366210938;72.5999984741211;69.33000183105469;64.0199966430664;66.98999786376953;67.16999816894531;56.689998626708984;46.72999954223633;71.33000183105469;73.33000183105469;75.5199966430664;75.37000274658203;76.18000030517578 26.645000457763672;28.44999885559082;29.295000076293945;29.44999885559082;29.31999969482422;28.44999885559082;30.675000190734863;29.85999870300293;33.03999996185303;29.90999984741211;31.255000114440918;39.19999885559082;33.44000244140625;30.240001678466797;29.80500030517578;51.540000915527344;51.05000114440918;53.4900016784668;56.689998626708984;66.98999786376953 False 20.0 20.0 0.0 0.3851909637451172 8.472473859786987 1.95 0.2268 0.1779 10.62 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.48 11.42 7954.0 1.973925270588462 33.155620091182364 27.790000915527344 1.95 1.95 ? 1OYJ True 0.0489 False False 1OYJ_GSH_FA 1oyj 2003-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.74 1.95 1oyj__2__1.C__1.FA 1oyj 2 artifact 15 3 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.FA C 4 1oyj__2__1.FA 1 FA GSH SMALLMOLECULE cofactor 11 61.68760000000001;44.92235;78.28150000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 15 3 1.C_130_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_130_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_181_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C C 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.TA C 6 1.C_181_178;1.C_130_127 1.C_122_119;1.C_123_120;1.C_125_122;1.C_130_127;1.C_131_128;1.C_178_175;1.C_180_177;1.C_181_178;1.C_182_179;1.C_183_180;1.C_184_181;1.C_185_182;1.C_218_215;1.C_221_218;1.C_225_222 13.0 1.2 18.0 4.72 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '47', '367', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['66.26', '69.14', '44.10', '63.77', '103.93', '97.51', '40.21', '77.07', '44.14', '37.81', '140.09', '140.36'] ['14.19', '13.30', '24.52', '34.19', '4.15', '3.40', '18.57', '39.28', '6.09', '5.72', '60.41', '59.97'] ['17.34', '6.42', '5.71', '0.55', '55.16', '61.02', '19.31', '5.59', '4.84', '8.80', '0.57', '0.01'] ['0.00', '0.30', '2.13', '2.45', '0.00', '0.00', '0.00', '3.45', '0.08', '0.06', '4.91', '4.56'] ['80.63', '-99.34', '89.84', '153.22', '-69.61', '103.50', '-27.18', '-159.62', '129.66', '-43.55', '-179.97', '-0.47'] ['O12,C1', 'CA2,N2', 'CB2,SG2', 'O32,C3'] ['7199', '6970', '136', '9831'] ['1.30', '1.45', '1.81', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00'] ['-2.58', '2.23', '-2.11', '-2.31'] ['1.22', '1.50', '1.77', '1.23'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['31', '93', '29', '372', '746', '3342', '34', '85', '3515', '366', '1637', '34', '655', '303'] ['110.17', '110.30', '113.84', '113.04', '121.65', '111.16', '111.28', '109.76', '120.45', '116.54', '122.99', '114.19', '121.37', '112.74'] ['2.62', '2.38', '2.33', '2.23', '2.57', '2.72', '1.43', '2.06', '2.10', '2.02', '2.15', '1.12', '2.48', '3.47'] ['2.78', '0.29', '2.32', '2.55', '0.33', '2.98', '6.51', '17.66', '0.13', '9.37', '0.36', '5.83', '3.41', '0.02'] ['3.25', '2.15', '3.75', '-4.95', '-5.66', '5.87', '6.68', '-10.94', '-4.44', '9.26', '-4.47', '7.40', '-5.36', '2.55'] ['118.70', '115.42', '122.58', '101.98', '107.09', '127.14', '120.82', '87.20', '111.11', '135.21', '113.40', '122.52', '108.09', '121.59'] yes ['CA1'] ['PLANAR'] yes Fail GSH -186221 160 1OYJ__OA__GSH 0.923 0.126 45.14 1.0 20.0 1.0 D 805.0 OA 4.0 . True 0.165;0.136;0.072;0.077;0.084;0.089;0.084;0.096;0.156;0.181;0.108;0.201;0.136;0.099;0.072;0.099;0.117;0.105;0.078;0.091;0.091;0.109;0.163;0.12;0.139;0.12;0.114;0.137;0.204;0.231;0.16;0.153;0.16;0.21;0.13;0.102;0.106 0.735;0.068;-0.899;-0.668;-0.49;-0.268;-0.538;-0.235;0.949;1.761;0.105;1.074;1.098;-0.597;-0.748;-0.295;0.266;-0.598;-0.765;-0.392;-0.328;-0.35;0.246;0.183;0.631;0.262;0.088;-0.061;1.701;2.658;1.151;0.936;0.656;2.456;0.177;0.058;nan 0.974;0.948;0.975;0.975;0.977;0.96;0.968;0.982;0.99;0.973;0.978;0.953;0.97;0.97;0.966;0.944;0.963;0.933;0.966;0.972;0.988;0.944;0.966;0.968;0.978;0.929;0.978;0.981;0.971;0.966;0.959;0.964;0.958;0.806;0.886;0.94;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.4;22.41;21.21;20.97;20.62;25.36;31.48;26.15;25.67;28.58;28.06;28.62;28.66;35.8;41.7;44.71;50.67;54.53;50.94;25.99;25.33;24.61;25.71;25.27;27.15;30.88;29.57;24.24;24.98;25.48;25.9;26.66;26.34;30.75;29.93;25.23;25.31;24.96;24.67;25.21;27.43;29.78;32.6;29.33;32.58;28.49;23.94;24.75;24.91;23.63;24.59;25.68;28.51;24.91;25.2;26.75;30.21;28.38;32.54;30.15;25.24;25.54;25.04;25.09;25.89;29.62;27.56;24.58;25.67;25.53;22.9;26.18;25.21;25.47;27.14;27.09;26.68;28.0;29.02;26.63;26.96;26.1;24.38;25.81;26.99;28.89;29.31;31.0;33.05;33.73;34.0;23.54;22.58;23.32;24.42;23.36;23.12;22.7;23.8;23.17;19.78;20.98;23.82;23.73;23.07;23.83;25.12;24.73;25.36;24.76;27.21;30.25;26.22;26.75;27.56;27.63;26.63;26.51;24.09;25.06;27.57;28.47;30.15;30.0;27.6;31.38;35.7;38.45;39.69;30.8;32.51;33.15;32.72;32.72;34.24;32.41;34.47;34.03;33.94;33.98;34.1;30.42;30.61;30.07;30.39;30.72;31.76;29.76;33.17;30.43;26.54;26.65;27.18;25.62;27.07;26.81;31.17;27.21;28.75;27.68;26.19;25.12;28.09;27.47;29.97;24.65;22.99;24.25;23.63;23.31;24.22;26.32;23.73;23.33;23.52;21.32;24.41;27.46;26.95;25.86;28.15;32.77;41.67;44.91;51.71;54.54;57.86;27.21;28.33;27.45;26.35;28.68;31.03;33.27;38.44;40.48;25.94;26.74;25.78;25.61;26.86;28.86;31.35;29.58;25.69;25.98;25.5;26.53;26.39;26.25;24.89;24.39;24.5;25.86;27.1;27.22;26.59;24.51;27.77;27.76;27.85;27.61;29.35;30.31;26.12;25.7;24.69;23.68;26.06;27.05;33.81;31.16;34.1;24.99;26.09;24.9;24.37;27.04;27.03;24.8;24.27;24.68;26.25;26.34;24.85;26.34;26.45;25.25;24.13;23.59;24.53;26.48;23.23;25.77;23.64;22.45;23.38;22.73;21.73;24.58;23.44;25.01;34.89;36.25;37.97;37.64;36.5;36.64;39.51;38.32;53.54;55.75;56.56;56.36;55.75;60.55;63.93;63.47;66.13;66.76;68.35;73.27;58.05;59.26;59.39;59.71;59.51;61.5;64.28;60.87;31.06;31.27;32.75;32.26;31.47;31.77;33.05;34.96;32.99;36.0;39.43;40.11;38.49;40.12;74.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;9;9;12;15;8;7;8;12;5;12;7;10;9;9;5;10;9;9;11;12;10;9;8;8;7;10;7;9;8;9;9;13;9;15;1 8;11;8;8;11;14;7;6;7;11;4;11;6;9;8;8;4;9;8;8;10;11;9;8;7;7;6;9;6;8;7;8;8;12;8;14;1 8;11;8;8;11;14;7;6;7;11;4;11;6;9;8;8;4;9;8;8;10;11;9;8;7;7;6;9;6;8;7;8;8;12;8;14;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OYJ_C:ASP.109-.;1OYJ_C:ARG.113-.;1OYJ_D:LEU.10-.;1OYJ_D:ASP.11-.;1OYJ_D:PHE.12-.;1OYJ_D:TRP.13-.;1OYJ_D:VAL.14-.;1OYJ_D:SER.15-.;1OYJ_D:PRO.16-.;1OYJ_D:PHE.17-.;1OYJ_D:GLY.18-.;1OYJ_D:ARG.20-.;1OYJ_D:CYS.21-.;1OYJ_D:GLU.37-.;1OYJ_D:ASP.38-.;1OYJ_D:LEU.39-.;1OYJ_D:GLY.40-.;1OYJ_D:LYS.42-.;1OYJ_D:LEU.46-.;1OYJ_D:ASN.50-.;1OYJ_D:HIS.53-.;1OYJ_D:ARG.54-.;1OYJ_D:LYS.55-.;1OYJ_D:ILE.56-.;1OYJ_D:PRO.57-.;1OYJ_D:VAL.58-.;1OYJ_D:SER.67-.;1OYJ_D:GLU.68-.;1OYJ_D:SER.69-.;1OYJ_D:LEU.70-.;1OYJ_D:VAL.71-.;1OYJ_D:ILE.72-.;1OYJ_D:ASP.112-.;1OYJ_D:TYR.116-.;1OYJ_D:ASP.117-.;1OYJ_D:TRP.175-.;1OYJ_AA:CL..-. 0.0 0.0 0.0 0.0 0.0 False False OA . 4.0 20.0 20.0 0.0 False 38.85;45.37;36.4;39.06;35.94;45.03;43.86;43.74;42.43;39.06;41.35;43.32;35.17;42.91;48.16;54.67;54.6;57.54;57.01;58.37 38.849998474121094;45.369998931884766;36.400001525878906;39.060001373291016;35.94000244140625;45.029998779296875;43.86000061035156;43.7400016784668;42.43000030517578;39.060001373291016;41.349998474121094;43.31999969482422;35.16999816894531;42.90999984741211;48.15999984741211;54.66999816894531;54.599998474121094;57.540000915527344;57.0099983215332;58.369998931884766 30.875;28.505000114440918;27.09000015258789;27.030000686645508;27.010000228881836;28.874999046325684;30.164999961853027;31.0;33.904998779296875;31.0;31.8799991607666;31.554999351501465;29.44499969482422;29.309999465942383;29.020000457763672;32.40999984741211;31.349998474121094;32.614999771118164;32.959999084472656;33.60500144958496 False 20.0 20.0 0.0 0.5065517425537109 8.472473859786987 1.95 0.2268 0.1779 10.62 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.48 11.42 7954.0 1.973925270588462 33.155620091182364 27.790000915527344 1.95 1.95 ? 1OYJ True 0.0489 False True 1OYJ_GSH_OA 1oyj 2003-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.74 1.95 1oyj__2__1.C_1.D__1.OA 1oyj 2 artifact 21 11 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.OA D 4 1oyj__2__1.OA 1 OA GSH SMALLMOLECULE cofactor 11 34.8445;46.76425;100.42595000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 1.D_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_56_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_17_type:hydrophobic_contacts;1.D_55_type:hydrophobic_contacts;1.D_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_113_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.C;1.D C;D 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8034501,SCOP2B__8034502,Pfam__PF13417,Pfam__PF13410,UniProt__Q10CE7 1.UA;1.AA D;C 6;3 1.D_69_66;1.D_17_14;1.D_42_39;1.D_68_65;1.D_56_53;1.D_70_67;1.D_55_52;1.C_113_110 1.C_109_106;1.C_113_110;1.D_12_9;1.D_15_12;1.D_16_13;1.D_17_14;1.D_20_17;1.D_39_36;1.D_42_39;1.D_53_50;1.D_54_51;1.D_55_52;1.D_56_53;1.D_57_54;1.D_67_64;1.D_68_65;1.D_69_66;1.D_70_67;1.D_72_69;1.D_112_107;1.D_116_111 15.0 1.36 18.0 2.56 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '1178', '1624', '285', '285'] ['59.03', '63.51', '65.87', '61.35', '60.48', '43.43', '44.00', '88.31', '86.58'] ['21.24', '16.52', '29.86', '29.73', '24.29', '6.15', '5.32', '18.69', '17.69'] ['4.51', '2.35', '3.05', '1.92', '4.62', '4.13', '9.70', '14.49', '10.07'] ['1.82', '0.15', '1.37', '1.82', '0.27', '0.08', '0.06', '0.00', '0.00'] ['-67.80', '108.16', '160.52', '-23.53', '-142.29', '130.37', '-49.79', '-106.95', '75.92'] ['O12,C1', 'CG1,CD1', 'O2,C2', 'O32,C3'] ['7199', '2693', '10000', '9831'] ['1.30', '1.51', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-3.16', '2.48', '-2.78', '-2.53'] ['1.20', '1.56', '1.17', '1.22'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['93', '639', '639', '366', '1637', '34', '655', '303'] ['110.30', '122.14', '113.38', '116.54', '122.99', '114.19', '121.37', '112.74'] ['2.38', '3.53', '3.41', '2.02', '2.15', '1.12', '2.48', '3.47'] ['1.63', '0.05', '0.29', '0.02', '0.26', '1.45', '4.27', '0.24'] ['3.03', '-2.80', '3.61', '4.12', '-4.42', '-4.05', '-6.56', '2.13'] ['117.53', '112.27', '125.69', '124.85', '113.50', '109.64', '105.13', '120.16'] ['HA32', 'N1'] ['1.84', '2.46'] ['0.59', '0.44'] ['56', '128'] yes ['CA1'] ['WRONG HAND'] Pass GSH -186749 241 5ECL__J__GSH 0.971 0.087 2.35 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.088;0.141;0.108;0.071;0.102;0.141;0.094;0.109;0.105;0.149;0.105;0.143;0.094;0.104;0.11;0.117;0.107;0.128;0.114;0.093;0.101;0.097;0.147;0.116;0.103;0.104;0.133;0.075;0.122;0.094;0.113;0.107;0.11 -0.493;0.874;0.051;-0.683;-0.133;0.833;-0.145;-0.35;-0.222;1.019;-0.073;-0.045;-0.407;-0.177;0.005;-0.424;-0.569;0.365;0.163;-0.338;0.219;-0.626;0.679;0.085;-0.194;-0.238;-0.191;-0.597;0.559;-0.204;0.183;-0.19;-0.525 0.954;0.904;0.934;0.973;0.958;0.914;0.959;0.934;0.942;0.939;0.936;0.93;0.957;0.953;0.933;0.923;0.943;0.906;0.946;0.966;0.975;0.952;0.913;0.957;0.96;0.945;0.893;0.961;0.914;0.937;0.922;0.928;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.51;2.0;2.0;2.5;2.0;2.0;6.24;3.51;2.33;2.87;2.0;2.66;2.84;7.79;2.0;2.0;4.65;4.79;7.14;2.0;2.0;2.0;6.65;2.0;2.0;2.97;2.9;2.0;6.08;5.96;2.0;5.07;2.15;3.22;2.92;3.56;5.26;4.24;7.49;9.59;2.0;2.0;2.95;3.39;2.0;4.88;4.99;9.06;2.0;2.0;2.16;10.48;6.85;2.0;2.29;3.62;2.49;3.25;3.04;7.73;3.63;4.84;2.0;3.29;2.0;2.0;9.07;2.34;2.0;2.0;3.04;2.0;2.0;2.0;2.0;2.5;2.0;2.0;2.0;2.68;2.0;4.76;4.21;2.0;2.0;2.0;4.15;2.28;3.57;2.0;2.0;2.0;2.0;2.0;3.46;2.0;2.0;6.56;4.19;7.95;10.05;2.14;2.0;3.06;2.57;3.85;2.0;2.0;2.73;3.74;2.35;2.0;4.45;2.0;2.0;2.0;2.0;2.0;2.93;5.5;2.85;2.0;2.0;2.0;2.0;2.0;2.0;6.32;2.9;3.06;2.0;3.9;4.05;5.09;5.44;10.0;5.57;8.06;7.87;5.09;4.06;2.86;3.6;2.0;3.02;4.76;5.93;9.09;6.63;5.92;5.3;2.32;2.0;2.0;6.85;4.25;8.97;6.38;2.69;2.0;5.16;2.72;2.0;3.65;2.14;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.76;3.29;2.32;2.0;2.0;2.0;2.07;11.04;5.86;2.0;2.0;2.0;8.53;2.0;4.67;2.0;4.3;2.0;2.0;2.42;7.61;5.17;2.45;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;25.06;4.08;2.0;5.92;4.27;2.0;2.0;2.0;2.0;3.2;3.26;8.54;19.79;3.91;2.98;2.0;2.48;4.19;2.0;2.0;2.0;3.17;2.0;2.0;8.21;2.0;2.0;5.66;2.87;2.0;2.0;2.0;2.0;4.77;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.89;9.65;3.58;6.37;3.73;3.78;11.49;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.83;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.92;3.66;10.94;2.0;2.0;8.09;2.0;2.0;2.29;6.44;3.32;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;7;9;12;5;12;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;9;10;8;15;13;12;9;10 8;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;9;7;14;12;11;8;9 8;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;9;7;14;12;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECL_B:ASP.15-.;5ECL_B:TYR.16-.;5ECL_B:PRO.18-.;5ECL_B:SER.19-.;5ECL_B:MET.20-.;5ECL_B:PHE.21-.;5ECL_B:GLY.22-.;5ECL_B:ARG.24-.;5ECL_B:ASP.42-.;5ECL_B:PHE.43-.;5ECL_B:SER.44-.;5ECL_B:LYS.46-.;5ECL_B:LEU.50-.;5ECL_B:ASN.54-.;5ECL_B:HIS.57-.;5ECL_B:LYS.58-.;5ECL_B:LYS.59-.;5ECL_B:ILE.60-.;5ECL_B:PRO.61-.;5ECL_B:VAL.62-.;5ECL_B:CYS.71-.;5ECL_B:GLU.72-.;5ECL_B:SER.73-.;5ECL_B:LEU.74-.;5ECL_B:ASN.75-.;5ECL_B:ASP.109-.;5ECL_B:LYS.110-.;5ECL_B:THR.113-.;5ECL_B:TRP.120-.;5ECL_B:TYR.218-.;5ECL_C:PHE.103-.;5ECL_C:ASP.106-.;5ECL_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 2.0;2.0;2.0;2.0;2.0;2.0;2.54;2.0;2.0;2.0;3.7;2.0;2.0;5.79;2.0;2.8;2.21;2.0;2.0;2.0 2.0;2.0;2.0;2.0;2.0;2.0;2.5399999618530273;2.0;2.0;2.0;3.700000047683716;2.0;2.0;5.789999961853027;2.0;2.799999952316284;2.2100000381469727;2.0;2.0;2.0 2.0;2.0;2.0;2.034999966621399;2.1499998569488525;2.0;2.034999966621399;2.0;2.0;2.4299999475479126;2.2100000381469727;2.4299999475479126;2.679999828338623;2.2649999856948853;2.6749998331069946;2.8399999141693115;2.8499999046325684;2.679999828338623;2.2100000381469727;2.7399998903274536 False 20.0 20.0 0.0 0.5907139778137207 7.123756408691406 1.85 0.2193 0.2083 64.65 1.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.45 1.45 17172.0 3.1455450226618247 4.386526923440093 3.039999961853028 1.85 1.85 ? 5ECL True 0.0109999999999999 False True 5ECL_GSH_J 5ecl 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.85 5ecl__1__1.B_1.C__1.J 5ecl 1 artifact 17 8 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J B 6 5ecl__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 62.92370000000001;24.0666;-7.417750000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 8 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.C_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.C_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.T B 7 1.B_73_63;1.B_21_11;1.B_60_50;1.B_59_49;1.C_110_100 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_24_14;1.B_43_33;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.C_106_96;1.C_110_100 15.0 1.58 18.0 1.21 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '47', '117', '116', '843'] ['64.26', '44.46', '57.96', '64.07', '47.71'] ['25.56', '23.62', '18.57', '14.15', '20.36'] ['11.87', '4.59', '37.06', '34.61', '0.17'] ['0.00', '2.13', '0.00', '0.00', '4.63'] ['-146.31', '90.96', '-9.44', '-130.61', '-137.37'] ['O12,C1', 'CD1,N2', 'C2,N3'] ['7199', '1901', '1637'] ['1.30', '1.34', '1.33'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.09', '3.56', '3.62'] ['1.23', '1.41', '1.41'] ['O2,C2,N3', 'CA2,CB2,SG2'] ['1637', '34'] ['122.99', '114.19'] ['2.15', '1.12'] ['0.03', '0.08'] ['-2.36', '-2.83'] ['117.94', '111.01'] ['HG12', 'HB12', 'HA32'] ['1.68', '2.46', '2.52'] ['0.72', '0.49', '0.45'] ['199', '1199', '1528'] Pass GSH -186750 242 5ECL__K__GSH 0.952 0.091 2.74 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.13;0.133;0.095;0.135;0.112;0.092;0.126;0.123;0.129;0.146;0.151;0.113;0.138;0.085;0.093;0.095;0.145;0.149;0.098;0.133;0.132;0.103;0.142;0.114;0.103;0.1;0.08;0.102;0.108;0.133;0.111;0.126;0.115;0.131;0.126;0.124;0.115 0.177;-0.191;-0.381;0.736;0.308;-0.249;0.303;0.283;0.555;0.784;0.3;0.224;0.099;-0.795;-0.281;-0.253;-0.016;0.823;-0.276;0.479;0.391;-0.627;-0.06;0.046;-0.043;-0.182;-0.309;-0.555;-0.02;0.465;-0.061;0.396;-0.062;0.499;0.659;0.609;0.278 0.906;0.893;0.945;0.901;0.944;0.96;0.962;0.947;0.922;0.923;0.886;0.938;0.94;0.951;0.943;0.95;0.903;0.871;0.948;0.925;0.904;0.927;0.896;0.934;0.944;0.954;0.974;0.928;0.95;0.902;0.931;0.92;0.953;0.918;0.933;0.946;0.907 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.93;3.79;3.3;11.13;3.34;3.19;9.74;4.54;2.0;2.0;3.2;3.26;8.54;19.79;3.91;2.98;2.0;3.52;2.0;2.0;3.66;5.48;3.79;3.78;3.53;2.0;2.35;2.0;2.0;4.39;2.23;7.61;2.0;7.68;3.68;2.0;4.85;2.0;2.0;2.0;2.0;2.0;2.85;4.34;2.55;3.72;5.68;2.0;2.0;2.0;6.44;2.0;2.0;2.0;2.0;3.53;2.07;10.33;2.0;2.0;3.98;2.0;2.0;2.0;2.0;2.0;2.21;2.0;2.0;2.0;2.38;3.35;2.0;3.45;2.0;5.41;2.0;6.72;2.0;2.89;2.0;4.09;2.35;2.0;3.04;3.71;2.0;2.0;2.0;4.07;2.0;2.0;2.0;2.0;2.0;2.0;7.3;2.0;2.0;2.0;2.0;2.0;3.13;3.08;2.0;2.0;2.0;2.0;4.26;8.05;3.3;2.0;4.92;2.0;2.76;3.65;4.55;6.24;5.72;3.24;2.0;3.26;2.0;2.0;8.24;2.14;2.0;4.41;2.0;2.44;3.19;2.0;5.37;3.13;2.0;3.85;2.0;2.0;2.0;2.0;4.89;2.53;2.83;6.31;2.0;5.34;3.24;3.9;5.17;2.0;2.0;3.92;5.75;2.0;2.0;2.0;2.67;3.21;5.02;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.18;2.9;2.0;2.0;2.0;2.05;2.0;2.11;2.0;8.26;3.02;2.0;2.0;6.41;2.0;5.1;2.0;4.86;2.0;2.0;10.47;2.0;2.0;2.0;2.0;2.0;2.0;2.0;4.87;3.98;4.78;5.04;2.0;2.0;2.0;2.0;2.0;2.0;2.0;7.08;2.0;2.0;2.0;2.0;2.0;2.61;9.92;2.02;3.09;3.98;2.0;2.0;4.81;2.78;2.0;3.41;2.0;3.96;4.7;2.79;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.96;2.8;7.1;2.0;2.0;6.98;2.21;2.0;3.89;2.0;2.0;2.0;2.88;5.88;2.0;5.01;9.77;5.03;4.43;2.0;6.53;2.65;4.66;2.0;2.0;2.0;2.0;2.0;10.05;2.66;2.0;2.0;2.51;2.0;2.0;2.0;2.0;2.0;2.0;2.35;2.46;2.0;6.38;9.05;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.62;2.02;2.0;2.0;2.0;2.96;2.0;2.0;3.05;2.0;2.0;2.0;3.81;2.0;2.0;4.0;3.14;4.28;3.55;6.55;7.4;2.0;2.25;2.0;2.0;2.0;2.0;2.0;2.78;5.61;4.54;11.16;2.0;2.0;2.0;2.0;2.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;13;15;8;7;9;12;5;12;6;12;10;12;7;10;9;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;15;13 8;9;8;12;14;7;6;8;11;4;11;5;11;9;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 8;9;8;12;14;7;6;8;11;4;11;5;11;9;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECL_B:ASP.106-.;5ECL_B:LYS.110-.;5ECL_C:ASP.15-.;5ECL_C:TYR.16-.;5ECL_C:TRP.17-.;5ECL_C:PRO.18-.;5ECL_C:SER.19-.;5ECL_C:MET.20-.;5ECL_C:PHE.21-.;5ECL_C:GLY.22-.;5ECL_C:ARG.24-.;5ECL_C:ALA.25-.;5ECL_C:ARG.26-.;5ECL_C:GLU.41-.;5ECL_C:PHE.43-.;5ECL_C:SER.44-.;5ECL_C:LYS.46-.;5ECL_C:LEU.50-.;5ECL_C:ASN.54-.;5ECL_C:ILE.56-.;5ECL_C:HIS.57-.;5ECL_C:LYS.58-.;5ECL_C:LYS.59-.;5ECL_C:ILE.60-.;5ECL_C:PRO.61-.;5ECL_C:VAL.62-.;5ECL_C:CYS.71-.;5ECL_C:GLU.72-.;5ECL_C:SER.73-.;5ECL_C:LEU.74-.;5ECL_C:ASN.75-.;5ECL_C:VAL.76-.;5ECL_C:ASP.109-.;5ECL_C:THR.113-.;5ECL_C:TRP.120-.;5ECL_C:TRP.169-.;5ECL_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 2.92;2.0;2.0;2.0;2.0;2.0;4.62;3.14;2.0;2.99;2.0;2.0;2.0;2.0;8.21;2.0;2.0;2.0;2.0;4.85 2.9200000762939453;2.0;2.0;2.0;2.0;2.0;4.619999885559082;3.1399998664855957;2.0;2.990000009536743;2.0;2.0;2.0;2.0;8.210000038146973;2.0;2.0;2.0;2.0;4.850000381469727 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0 False 20.0 20.0 0.0 0.7146701812744141 7.123756408691406 1.85 0.2193 0.2083 64.65 1.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.45 1.45 17172.0 3.1455450226618247 4.386526923440093 3.039999961853028 1.85 1.85 ? 5ECL True 0.0109999999999999 False True 5ECL_GSH_K 5ecl 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.85 5ecl__1__1.C__1.K 5ecl 1 artifact 19 4 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.K C 6 5ecl__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 43.01405;10.637400000000001;-6.21985 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 19 4 1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_60_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U C 7 1.C_73_63;1.C_59_49;1.C_60_50;1.C_21_11 1.B_110_100;1.C_16_6;1.C_18_8;1.C_19_9;1.C_21_11;1.C_22_12;1.C_24_14;1.C_43_33;1.C_46_36;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99;1.C_214_204 15.0 1.48 18.0 1.47 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '47', '117', '116'] ['92.44', '99.83', '56.81', '64.74', '56.42'] ['34.29', '33.14', '50.12', '7.08', '6.24'] ['8.08', '1.91', '9.20', '40.31', '43.40'] ['1.82', '1.48', '2.13', '0.00', '0.00'] ['127.08', '-52.30', '38.82', '-129.82', '113.55'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['3.32', '-2.13', '3.24'] ['1.41', '1.50', '1.40'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['366', '1637', '34', '655'] ['116.54', '122.99', '114.19', '121.37'] ['2.02', '2.15', '1.12', '2.48'] ['1.04', '0.16', '0.42', '0.03'] ['2.86', '-2.90', '-3.14', '-2.25'] ['122.30', '116.78', '110.67', '115.80'] ['O32'] ['2.20'] ['0.46'] ['1452'] Pass GSH -186754 246 5ECL__Q__GSH 0.965 0.089 3.15 1.0 20.0 1.0 E 301.0 Q 6.0 . True 0.083;0.103;0.157;0.141;0.092;0.144;0.121;0.087;0.113;0.146;0.104;0.141;0.068;0.137;0.101;0.096;0.114;0.185;0.138;0.163;0.138;0.094;0.114;0.106;0.135;0.148;0.112;0.097;0.107;0.124;0.095;0.106;0.103;0.158;0.142 -0.573;0.002;1.436;0.669;-0.306;0.699;0.369;-0.27;0.085;0.223;-0.527;0.833;-0.737;-0.132;-0.251;-0.31;0.075;0.566;-0.118;1.164;0.612;-0.316;0.545;-0.499;0.464;0.801;-0.045;-0.349;0.029;0.609;-0.181;0.021;-0.254;1.227;-0.06 0.955;0.953;0.896;0.922;0.934;0.926;0.947;0.96;0.965;0.917;0.951;0.921;0.965;0.913;0.947;0.937;0.945;0.907;0.899;0.879;0.933;0.948;0.957;0.951;0.927;0.863;0.946;0.95;0.932;0.926;0.947;0.927;0.933;0.902;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.51;4.6;10.07;4.31;2.0;3.06;2.0;7.52;6.37;3.29;2.0;2.66;2.0;4.35;5.14;2.78;5.14;8.16;13.32;14.84;4.73;2.0;2.0;2.48;2.0;3.57;2.0;8.68;2.0;2.0;13.63;7.96;7.1;4.42;3.35;6.77;10.37;2.0;4.75;9.03;13.53;2.0;3.76;2.0;2.6;5.35;2.15;2.0;2.0;2.89;2.0;4.24;2.0;9.59;2.0;7.45;2.3;2.0;17.63;2.0;2.0;12.84;2.0;2.0;2.28;2.76;11.89;5.94;2.73;3.62;3.43;2.0;5.82;2.0;2.09;2.0;2.0;9.66;2.49;2.0;2.0;2.0;2.0;2.0;2.0;2.0;8.84;10.99;8.62;2.36;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;6.72;2.8;4.41;2.0;6.71;2.0;2.0;2.86;3.56;4.54;6.39;4.15;2.28;5.48;2.0;7.89;5.13;2.0;2.07;9.53;5.78;2.0;5.06;10.96;4.91;9.29;9.4;2.0;2.0;2.0;2.0;12.17;9.4;12.41;5.73;2.48;2.0;2.0;2.0;2.0;6.58;2.0;2.0;2.93;3.24;2.5;8.1;5.85;6.1;2.0;4.68;11.3;3.07;2.9;2.71;4.7;3.9;4.05;8.68;5.44;20.47;2.61;5.51;5.9;10.62;11.11;2.86;4.56;3.69;8.49;4.76;9.23;9.53;6.63;5.35;5.3;7.11;5.15;2.83;4.88;4.25;8.97;6.38;5.03;2.0;5.16;2.72;3.03;3.31;3.09;5.01;4.46;5.46;3.96;2.0;2.0;7.54;2.0;3.76;2.94;2.0;2.0;4.42;9.87;2.0;11.04;2.0;2.35;2.0;2.0;2.0;16.23;2.0;2.0;2.0;7.39;14.98;2.42;7.61;2.0;2.45;8.51;2.0;2.0;5.99;2.0;2.0;2.0;2.0;2.0;18.46;2.42;2.0;8.29;9.45;2.0;14.23;10.91;2.0;5.57;2.0;2.0;5.49;2.0;7.28;2.19;2.0;4.92;2.0;6.7;2.0;2.58;2.0;2.0;2.0;3.28;18.57;7.74;3.22;2.74;2.17;2.0;3.38;2.0;4.89;3.58;7.37;2.0;8.92;7.76;2.0;2.0;9.59;4.38;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.12;4.69;2.0;12.52;13.13;10.94;7.41;2.6;2.0;3.03;5.09;3.97;2.0;3.83;6.3;3.1;2.0;3.3;2.0;2.0;5.38;10.4;2.0;2.0;2.0;2.0;16.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;15;8;7;9;12;5;9;12;10;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;9;8;15;13;12;9;12;10 8;12;14;7;6;8;11;4;8;11;9;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;7;14;12;11;8;11;9 8;12;14;7;6;8;11;4;8;11;9;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;7;14;12;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECL_E:ASP.15-.;5ECL_E:TYR.16-.;5ECL_E:TRP.17-.;5ECL_E:PRO.18-.;5ECL_E:SER.19-.;5ECL_E:MET.20-.;5ECL_E:PHE.21-.;5ECL_E:GLY.22-.;5ECL_E:MET.23-.;5ECL_E:ARG.24-.;5ECL_E:GLU.41-.;5ECL_E:PHE.43-.;5ECL_E:SER.44-.;5ECL_E:LYS.46-.;5ECL_E:LEU.50-.;5ECL_E:ASN.54-.;5ECL_E:HIS.57-.;5ECL_E:LYS.58-.;5ECL_E:LYS.59-.;5ECL_E:ILE.60-.;5ECL_E:PRO.61-.;5ECL_E:VAL.62-.;5ECL_E:CYS.71-.;5ECL_E:GLU.72-.;5ECL_E:SER.73-.;5ECL_E:LEU.74-.;5ECL_E:ASN.75-.;5ECL_E:ASP.109-.;5ECL_E:THR.113-.;5ECL_E:TRP.169-.;5ECL_E:TYR.218-.;5ECL_F:PHE.103-.;5ECL_F:ASP.106-.;5ECL_F:PHE.107-.;5ECL_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False Q . 6.0 20.0 20.0 0.0 False 2.0;4.29;2.03;9.98;2.0;2.04;2.57;2.96;2.0;2.0;2.11;2.83;2.51;2.13;5.77;6.53;2.58;2.0;2.0;2.66 2.0;4.289999961853027;2.0299999713897705;9.979999542236328;2.0;2.0399999618530273;2.569999933242798;2.9600000381469727;2.0;2.0;2.109999895095825;2.8299999237060547;2.509999990463257;2.129999876022339;5.769999980926514;6.53000020980835;2.5799999237060547;2.0;2.0;2.6599998474121094 2.859999895095825;2.899999976158142;2.940000057220459;2.8899998664855957;2.899999976158142;2.899999976158142;2.950000047683716;2.759999990463257;2.759999990463257;2.859999895095825;2.84499990940094;3.2899999618530273;3.8300000429153442;3.3499999046325684;2.9600000381469727;3.559999942779541;3.9750001430511475;3.240000009536743;4.250000238418579;2.9600000381469727 False 20.0 20.0 0.0 0.6481242179870605 7.123756408691406 1.85 0.2193 0.2083 64.65 1.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.45 1.45 17172.0 3.1455450226618247 4.386526923440093 3.039999961853028 1.85 1.85 ? 5ECL True 0.0109999999999999 False True 5ECL_GSH_Q 5ecl 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.85 5ecl__2__1.E__1.Q 5ecl 2 artifact 17 6 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.Q E 6 5ecl__2__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 49.1216;14.011549999999996;89.2724 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 17 6 1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_21_type:hydrophobic_contacts;1.E_59_type:hydrophobic_contacts;1.E_59_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.E_59_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.W E 7 1.E_21_11;1.E_60_50;1.E_59_49 1.E_16_6;1.E_18_8;1.E_19_9;1.E_20_10;1.E_21_11;1.E_43_33;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_71_61;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96 15.0 1.53 18.0 1.7 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '285', '285'] ['49.58', '88.39', '48.60', '49.10'] ['11.85', '50.12', '35.98', '34.66'] ['21.44', '40.77', '2.90', '5.24'] ['0.00', '0.00', '3.51', '2.11'] ['118.28', '-7.25', '42.61', '-136.76'] ['O12,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['7199', '1901', '34', '1637'] ['1.30', '1.34', '1.53', '1.33'] ['0.03', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.05', '3.18', '-2.14', '3.11'] ['1.23', '1.40', '1.50', '1.40'] ['CA2,N2,CD1', 'CA2,CB2,SG2'] ['746', '34'] ['121.65', '114.19'] ['2.57', '1.12'] ['0.06', '3.83'] ['-2.32', '-6.17'] ['115.67', '107.26'] ['HA1', 'OE1'] ['1.49', '2.19'] ['0.95', '0.52'] ['14', '993'] Pass GSH -186755 247 5ECL__R__GSH 0.972 0.076 2.09 1.0 20.0 1.0 F 301.0 R 6.0 . True 0.146;0.135;0.17;0.095;0.079;0.105;0.114;0.121;0.115;0.089;0.117;0.13;0.12;0.167;0.105;0.104;0.086;0.106;0.131;0.094;0.097;0.108;0.146;0.154;0.087;0.123;0.113;0.078;0.142;0.146;0.12;0.133;0.112;0.087;0.122;0.119 0.432;-0.162;1.539;-0.193;-0.539;-0.073;0.206;0.338;-0.257;-0.477;0.276;0.375;-0.38;1.226;-0.161;-0.1;-0.875;-0.584;0.434;-0.212;0.118;-0.47;0.661;0.935;-0.459;0.329;0.107;-0.652;-0.06;0.793;0.346;0.835;0.16;-0.318;0.438;0.369 0.927;0.878;0.881;0.956;0.965;0.959;0.928;0.924;0.929;0.956;0.946;0.898;0.906;0.864;0.935;0.936;0.947;0.963;0.911;0.948;0.96;0.94;0.89;0.895;0.956;0.944;0.921;0.956;0.887;0.915;0.931;0.904;0.932;0.961;0.892;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.86;2.0;5.5;10.04;8.33;4.54;9.74;9.52;6.19;2.0;2.0;3.26;4.21;5.18;5.57;6.93;11.97;23.78;4.27;2.0;2.0;3.99;12.3;2.0;9.5;2.21;5.06;2.49;6.22;12.39;5.71;2.0;2.0;3.68;3.99;4.91;4.61;4.17;3.02;5.68;5.87;2.99;2.13;2.0;2.0;2.0;2.0;2.0;2.38;7.23;2.0;2.0;2.21;3.24;3.12;2.0;2.0;2.0;5.7;3.78;3.5;4.78;11.25;2.0;4.98;4.47;2.79;3.46;5.86;3.25;2.0;2.14;5.04;8.24;10.16;8.76;3.74;2.0;2.0;5.23;3.45;4.87;6.63;6.76;4.0;4.19;8.17;2.0;3.59;6.23;4.49;4.32;8.46;7.31;5.55;5.14;5.95;5.41;2.0;8.56;2.0;7.96;4.57;2.0;7.01;6.17;5.09;2.0;2.0;9.52;6.97;6.75;5.62;2.0;4.69;3.43;5.7;2.0;4.83;2.0;2.0;2.0;4.24;2.0;15.89;8.9;6.47;4.63;2.55;3.02;2.0;2.45;13.27;2.0;4.28;2.0;2.0;4.31;2.93;3.47;3.06;2.0;2.0;3.72;12.56;6.25;2.0;2.0;3.98;2.0;2.0;2.0;4.7;7.21;2.0;4.63;9.17;2.0;2.0;3.69;2.0;6.34;14.92;6.92;2.0;2.23;3.55;2.5;3.75;2.43;2.0;2.0;11.31;2.0;2.0;2.0;2.0;2.0;9.72;2.0;2.0;2.0;2.0;2.0;2.0;3.04;7.27;2.0;5.76;2.0;5.2;2.0;5.37;2.0;4.41;5.01;2.32;9.83;2.0;2.74;3.3;2.0;3.75;4.32;5.67;2.0;2.33;2.63;9.38;2.0;2.0;2.1;3.69;2.44;2.0;3.35;2.0;5.48;8.94;2.0;2.0;3.19;2.86;2.0;2.0;2.0;2.35;2.46;2.0;2.0;5.38;10.4;2.0;2.0;2.0;2.0;16.42;2.55;2.0;6.04;2.29;2.0;2.0;2.09;3.64;5.93;2.85;2.25;6.89;9.05;5.71;10.4;18.72;15.54;15.9;2.0;2.99;2.0;5.32;2.0;2.0;2.0;5.5;2.0;4.28;4.91;3.05;3.45;2.29;5.81;2.0;2.0;2.0;7.52;2.0;2.0;2.0;2.0;3.12;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.05;2.0;2.0;16.36;2.0;2.0;2.37;2.32;2.0;4.03;4.92;4.81;9.32;4.55;18.61;4.86;2.0;7.57;7.52;7.94;5.47;7.08;2.0;2.0;2.0;2.0;2.0;9.37;2.41;4.3;2.0;2.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;8;7;9;12;5;12;9;12;7;10;9;9;11;10;10;9;8;7;10;7;9;9;8;8;9;10;8;12;15;12;15;13;13 8;9;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;6;9;6;8;8;7;7;8;9;7;11;14;11;14;12;12 8;9;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;6;9;6;8;8;7;7;8;9;7;11;14;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECL_E:ASP.106-.;5ECL_E:LYS.110-.;5ECL_F:TYR.16-.;5ECL_F:PRO.18-.;5ECL_F:SER.19-.;5ECL_F:MET.20-.;5ECL_F:PHE.21-.;5ECL_F:GLY.22-.;5ECL_F:ARG.24-.;5ECL_F:ASP.42-.;5ECL_F:PHE.43-.;5ECL_F:SER.44-.;5ECL_F:LYS.46-.;5ECL_F:LEU.50-.;5ECL_F:ASN.54-.;5ECL_F:HIS.57-.;5ECL_F:LYS.58-.;5ECL_F:LYS.59-.;5ECL_F:ILE.60-.;5ECL_F:PRO.61-.;5ECL_F:CYS.71-.;5ECL_F:GLU.72-.;5ECL_F:SER.73-.;5ECL_F:LEU.74-.;5ECL_F:ASN.75-.;5ECL_F:VAL.76-.;5ECL_F:VAL.108-.;5ECL_F:ASP.109-.;5ECL_F:LYS.110-.;5ECL_F:THR.113-.;5ECL_F:PHE.117-.;5ECL_F:TRP.120-.;5ECL_F:PHE.166-.;5ECL_F:TRP.169-.;5ECL_F:TYR.214-.;5ECL_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False R . 6.0 20.0 20.0 0.0 False 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.87;2.0;2.0;2.0;2.0 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.869999885559082;2.0;2.0;2.0;2.0 2.0;2.0;2.0;2.0;2.1399998664855957;2.0;2.0;2.0;2.0;2.0649999380111694;2.0;2.609999895095825;2.930000066757202;2.584999918937683;2.5799999237060547;2.5799999237060547;2.669999837875366;2.490000009536743;3.4700000286102295;2.5799999237060547 False 20.0 20.0 0.0 0.6331348419189453 7.123756408691406 1.85 0.2193 0.2083 64.65 1.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.45 1.45 17172.0 3.1455450226618247 4.386526923440093 3.039999961853028 1.85 1.85 ? 5ECL True 0.0109999999999999 False True 5ECL_GSH_R 5ecl 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.85 5ecl__2__1.F__1.R 5ecl 2 artifact 18 6 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R F 6 5ecl__2__1.R 1 R GSH SMALLMOLECULE cofactor 11 28.817149999999998;0.8935500000000001;90.69385000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 18 6 1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_109_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_21_type:hydrophobic_contacts;1.F_21_type:hydrophobic_contacts 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.X F 7 1.F_109_99;1.F_73_63;1.F_60_50;1.F_21_11 1.F_16_6;1.F_18_8;1.F_19_9;1.F_20_10;1.F_21_11;1.F_24_14;1.F_43_33;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99;1.F_214_204;1.F_218_208 15.0 1.48 18.0 1.3 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['60.92', '56.99'] ['6.60', '5.90'] ['44.35', '44.68'] ['0.00', '0.00'] ['-125.79', '114.82'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.36', '3.37'] ['1.41', '1.41'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['366', '1637', '34'] ['116.54', '122.99', '114.19'] ['2.02', '2.15', '1.12'] ['0.04', '0.18', '0.08'] ['2.07', '-2.53', '-2.69'] ['120.72', '117.56', '111.17'] Pass GSH -186765 257 5ECM__I__GSH 0.987 0.082 4.02 1.0 20.0 1.0 B 301.0 I 5.0 . True 0.08;0.068;0.072;0.069;0.083;0.074;0.066;0.077;0.093;0.055;0.085;0.084;0.091;0.091;0.07;0.085;0.109;0.064;0.08;0.1;0.104;0.062;0.07;0.087;0.096;0.077;0.069;0.064;0.065;0.103;0.078;0.081;0.084;0.092;0.07;0.076 -0.236;-0.518;-0.465;-0.577;-0.204;-0.303;-0.642;-0.646;0.081;-1.065;-0.344;-0.176;-0.1;-0.613;-0.715;-0.205;-0.332;-1.036;-0.46;0.132;0.261;-0.547;-0.844;-0.177;-0.034;-0.427;-0.653;-0.696;-0.583;0.356;-0.243;-0.261;-0.127;0.089;-0.596;-0.848 0.979;0.985;0.981;0.99;0.978;0.981;0.984;0.981;0.984;0.988;0.985;0.973;0.976;0.974;0.987;0.978;0.977;0.983;0.98;0.973;0.977;0.995;0.987;0.986;0.967;0.983;0.985;0.984;0.989;0.975;0.979;0.986;0.986;0.977;0.987;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;4.57;4.62;4.69;4.71;4.09;4.11;5.0;4.22;4.21;3.85;4.82;4.78;4.52;4.51;3.83;3.82;3.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;9;12;5;9;12;6;10;9;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;12;13;13;9;10 12;7;6;8;11;4;8;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 12;7;6;8;11;4;8;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECM_B:TYR.16-.;5ECM_B:PRO.18-.;5ECM_B:SER.19-.;5ECM_B:MET.20-.;5ECM_B:PHE.21-.;5ECM_B:GLY.22-.;5ECM_B:MET.23-.;5ECM_B:ARG.24-.;5ECM_B:ALA.25-.;5ECM_B:GLU.41-.;5ECM_B:ASP.42-.;5ECM_B:PHE.43-.;5ECM_B:SER.44-.;5ECM_B:LYS.46-.;5ECM_B:LEU.50-.;5ECM_B:HIS.57-.;5ECM_B:LYS.58-.;5ECM_B:LYS.59-.;5ECM_B:ILE.60-.;5ECM_B:PRO.61-.;5ECM_B:VAL.62-.;5ECM_B:CYS.71-.;5ECM_B:GLU.72-.;5ECM_B:SER.73-.;5ECM_B:LEU.74-.;5ECM_B:ASN.75-.;5ECM_B:VAL.76-.;5ECM_B:ASP.109-.;5ECM_B:THR.113-.;5ECM_B:PHE.117-.;5ECM_B:TRP.120-.;5ECM_B:PHE.166-.;5ECM_B:TYR.214-.;5ECM_B:TYR.218-.;5ECM_C:ASP.106-.;5ECM_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False I . 5.0 20.0 20.0 0.0 False 4.03;4.03;4.02;4.03;3.99;4.02;4.0;4.0;3.98;4.0;4.0;4.0;4.04;4.04;3.99;3.99;3.99;4.06;4.11;4.05 4.03000020980835;4.03000020980835;4.019999980926514;4.03000020980835;3.990000009536743;4.019999980926514;4.0;4.0;3.9800000190734863;4.0;4.0;4.0;4.039999961853027;4.039999961853027;3.990000009536743;3.990000009536743;3.990000009536743;4.059999942779541;4.110000133514404;4.050000190734863 4.0;3.9850000143051147;3.930000066757202;3.879999876022339;3.990000009536743;3.990000009536743;3.834999918937683;3.990000009536743;4.0;3.879999876022339;3.9800000190734863;3.9049999713897705;3.6399998664855957;3.879999876022339;4.0;3.549999952316284;2.5899999141693115;2.659999966621399;2.774999976158142;3.4600000381469727 False 20.0 20.0 0.0 0.752387285232544 6.149876117706299 1.6 0.2455 0.2317 63.88 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 0.05 17738.0 2.787494540789051 4.479478001043457 4.360000133514404 1.6 1.6 ? 5ECM True 0.0138 False True 5ECM_GSH_I 5ecm 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.6 5ecm__1__1.B__1.I 5ecm 1 artifact 18 6 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.I B 5 5ecm__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -9.5553;23.92265;90.60460000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 18 6 1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_24_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P B 6 1.B_73_63;1.B_21_11;1.B_60_50;1.B_59_49;1.B_24_14 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.B_218_208 15.0 1.45 18.0 2.48 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['367', '117', '116', '843'] ['63.82', '43.60', '66.95', '45.10'] ['34.34', '7.41', '19.54', '18.47'] ['0.71', '27.02', '28.17', '0.36'] ['2.72', '0.00', '0.00', '4.74'] ['153.38', '-107.53', '137.04', '-132.91'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.59', '-2.95', '2.90'] ['1.39', '1.39', '1.40'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['29', '471', '34', '34', '241'] ['113.84', '115.83', '111.28', '114.19', '113.06'] ['2.33', '1.73', '1.43', '1.12', '3.08'] ['0.72', '0.07', '1.73', '8.20', '1.86'] ['-2.07', '-2.23', '-2.89', '-10.06', '-2.50'] ['109.02', '111.96', '107.17', '102.89', '105.36'] ['HB12', 'HG13'] ['2.52', '2.56'] ['0.44', '0.41'] ['1593', '1909'] Pass GSH -186766 258 5ECM__J__GSH 0.987 0.087 4.04 1.0 20.0 1.0 C 301.0 J 5.0 . True 0.083;0.077;0.079;0.071;0.078;0.076;0.082;0.091;0.094;0.087;0.093;0.056;0.077;0.068;0.081;0.086;0.1;0.087;0.103;0.084;0.086;0.108;0.071;0.096;0.085;0.058;0.085;0.116;0.081;0.062;0.076;0.063;0.094;0.089;0.072 -0.204;-0.478;-0.317;-0.926;-0.461;-0.344;-0.123;-0.051;-0.042;-0.191;0.076;-0.654;-0.646;-0.625;-0.77;-0.296;-0.016;-0.168;-0.426;-0.723;-0.299;0.295;-0.601;0.447;-0.623;-0.735;-0.322;0.27;-0.339;-0.73;-0.848;-0.626;0.237;0.087;-0.453 0.978;0.984;0.982;0.983;0.981;0.977;0.98;0.977;0.971;0.983;0.978;0.993;0.983;0.986;0.974;0.98;0.972;0.981;0.964;0.974;0.97;0.959;0.979;0.985;0.974;0.988;0.98;0.946;0.978;0.982;0.982;0.987;0.97;0.983;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0;4.38;4.45;4.47;3.87;4.43;4.47;3.93;3.86;4.52;4.55;3.99;4.37;4.6;4.63;4.03;4.7;6.37;4.16;6.44;6.48;5.64;3.98;4.05;7.08;3.96;4.0;4.41;4.52;4.04;4.07;4.07;4.12;4.12;4.15;4.62;4.67;4.18;6.34;4.2;4.18;4.11;4.14;4.16;4.15;4.25;4.11;4.5;5.37;5.38;5.36;5.35;4.28;6.32;4.4;4.38;4.17;4.56;4.06;4.88;4.57;4.22;4.26;4.97;4.33;5.04;4.35;4.81;4.76;4.74;4.7;5.0;4.02;3.95;4.8;4.06;5.21;4.16;4.22;4.26;4.25;4.32;3.99;4.02;5.14;5.21;4.72;4.7;4.06;4.07;4.06;4.95;4.91;4.98;4.87;4.87;4.83;4.96;3.91;4.61;4.61;3.99;4.16;3.7;4.77;4.76;3.74;5.22;3.81;3.85;4.35;3.98;4.53;4.51;3.97;3.98;5.38;3.98;3.96;5.2;3.95;4.78;5.23;3.97;3.97;5.43;3.98;3.98;3.95;3.94;3.94;5.37;3.93;3.93;3.92;3.92;4.01;5.22;3.95;3.96;7.3;3.95;3.94;3.95;4.87;3.92;3.96;3.96;5.0;5.01;3.96;4.52;3.95;3.95;5.01;5.02;5.05;5.04;4.0;4.0;4.98;5.07;4.0;5.47;5.47;4.83;4.01;4.85;4.59;4.02;4.02;5.53;4.01;4.2;5.52;5.48;4.02;4.03;4.02;4.01;4.64;4.68;4.61;3.89;3.88;4.6;3.84;3.93;5.71;4.64;4.61;3.83;4.85;4.65;3.95;3.98;4.2;4.58;4.57;4.53;3.72;3.78;4.9;3.73;4.93;4.52;3.74;3.73;3.69;5.06;5.01;3.75;4.17;4.96;4.2;4.46;4.12;4.75;4.1;4.71;4.21;3.85;4.82;4.78;4.52;4.51;3.83;3.82;3.8;3.87;3.86;4.43;4.42;3.85;3.87;3.83;4.18;3.83;5.12;3.8;4.72;4.73;3.83;4.73;5.13;3.8;4.7;3.78;3.77;4.9;3.9;3.91;3.91;3.91;4.32;4.33;3.91;3.92;4.29;4.31;3.92;4.28;4.32;4.32;5.32;4.14;4.09;4.38;4.14;4.09;4.26;5.31;4.04;4.01;4.62;4.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;10;9;13;15;8;7;9;12;5;12;12;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;15;13 11;8;11;9;8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 11;8;11;9;8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECM_B:PHE.103-.;5ECM_B:ASP.106-.;5ECM_B:PHE.107-.;5ECM_B:LYS.110-.;5ECM_C:ASP.15-.;5ECM_C:TYR.16-.;5ECM_C:TRP.17-.;5ECM_C:PRO.18-.;5ECM_C:SER.19-.;5ECM_C:MET.20-.;5ECM_C:PHE.21-.;5ECM_C:GLY.22-.;5ECM_C:ARG.24-.;5ECM_C:PHE.43-.;5ECM_C:LYS.46-.;5ECM_C:LEU.50-.;5ECM_C:ASN.54-.;5ECM_C:HIS.57-.;5ECM_C:LYS.58-.;5ECM_C:LYS.59-.;5ECM_C:ILE.60-.;5ECM_C:PRO.61-.;5ECM_C:VAL.62-.;5ECM_C:CYS.71-.;5ECM_C:GLU.72-.;5ECM_C:SER.73-.;5ECM_C:LEU.74-.;5ECM_C:ASN.75-.;5ECM_C:VAL.76-.;5ECM_C:ASP.109-.;5ECM_C:LYS.110-.;5ECM_C:THR.113-.;5ECM_C:TRP.120-.;5ECM_C:TRP.169-.;5ECM_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False J . 5.0 20.0 20.0 0.0 False 4.11;4.1;4.1;4.13;4.06;4.12;4.11;4.13;4.21;4.06;3.98;3.94;3.87;3.95;3.63;4.0;4.03;4.07;4.12;4.09 4.110000133514404;4.099999904632568;4.099999904632568;4.130000114440918;4.059999942779541;4.119999885559082;4.110000133514404;4.130000114440918;4.210000038146973;4.059999942779541;3.9800000190734863;3.940000057220459;3.869999885559082;3.950000047683716;3.629999876022339;4.0;4.03000020980835;4.070000171661377;4.119999885559082;4.090000152587891 4.115000009536743;4.115000009536743;4.130000114440918;4.210000038146973;4.21999979019165;4.099999904632568;4.125;4.115000009536743;4.110000133514404;4.130000114440918;4.1549999713897705;4.119999885559082;4.115000009536743;4.179999828338623;4.21999979019165;4.0950000286102295;4.070000171661377;4.059999942779541;4.080000162124634;4.03000020980835 False 20.0 20.0 0.0 0.6689245700836182 6.149876117706299 1.6 0.2455 0.2317 63.88 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 0.05 17738.0 2.787494540789051 4.479478001043457 4.360000133514404 1.6 1.6 ? 5ECM True 0.0138 False True 5ECM_GSH_J 5ecm 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.6 5ecm__1__1.C__1.J 5ecm 1 artifact 18 7 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J C 5 5ecm__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 10.449950000000001;10.7924;88.8844 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 18 7 1.C_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.C_59_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.Q C 6 1.C_73_63;1.C_59_49;1.C_60_50 1.B_106_96;1.C_16_6;1.C_18_8;1.C_19_9;1.C_20_10;1.C_21_11;1.C_22_12;1.C_24_14;1.C_43_33;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.57 18.0 2.49 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '47', '367', '117', '116'] ['63.88', '76.34', '64.15', '40.19', '70.72'] ['25.02', '50.12', '35.36', '8.07', '26.81'] ['12.59', '28.72', '1.10', '23.43', '19.76'] ['0.00', '0.00', '3.00', '0.00', '0.00'] ['145.59', '19.30', '154.49', '-103.94', '145.45'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.48', '-2.72', '-2.30', '2.94'] ['1.39', '1.40', '1.50', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['29', '372', '2669', '471', '3342', '34', '85', '34'] ['113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '109.76', '114.19'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '2.06', '1.12'] ['0.67', '0.51', '0.06', '0.08', '0.03', '2.95', '0.19', '5.74'] ['-2.04', '3.69', '2.54', '-3.51', '-2.28', '-3.74', '-2.47', '-7.86'] ['109.07', '121.28', '126.65', '109.74', '104.94', '105.94', '104.67', '105.35'] ['OE1', 'HA31', 'HA32', 'HB13'] ['2.17', '1.97', '2.54', '2.02'] ['0.57', '0.46', '0.43', '0.42'] ['741', '1405', '1691', '1845'] Pass GSH -186767 259 5ECM__M__GSH 0.984 0.079 4.22 1.0 20.0 1.0 E 301.0 M 5.0 . True 0.092;0.087;0.079;0.074;0.093;0.062;0.06;0.088;0.058;0.067;0.074;0.081;0.076;0.07;0.076;0.069;0.071;0.086;0.08;0.078;0.067;0.083;0.079;0.086;0.075;0.079;0.09;0.061;0.067;0.093;0.1;0.082;0.076;0.066;0.075;0.076;0.093;0.087;0.063;0.063 -0.139;-0.31;-0.263;-0.362;-0.01;-0.658;-0.77;-0.064;-0.615;-0.62;-0.696;-0.189;-0.662;-0.844;-0.495;-0.597;-0.485;-0.266;-0.786;-0.505;-0.605;-0.243;-0.801;-0.692;-0.594;-0.295;-0.104;-0.576;-0.888;-0.062;0.071;-0.338;-0.47;-0.663;-0.365;-0.302;0.117;-0.046;-0.713;-1.052 0.974;0.978;0.98;0.982;0.989;0.99;0.993;0.971;0.992;0.987;0.981;0.991;0.979;0.979;0.98;0.986;0.984;0.979;0.978;0.987;0.989;0.979;0.978;0.981;0.984;0.979;0.981;0.994;0.985;0.987;0.978;0.975;0.98;0.983;0.985;0.984;0.977;0.98;0.987;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;2.64;2.17;2.88;11.36;5.05;5.73;3.69;6.03;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;4.69;3.96;5.25;5.28;3.96;3.94;5.12;3.96;4.0;4.02;5.28;5.29;4.56;3.96;5.12;5.09;5.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;6;12;10;9;12;7;9;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;13;13;9;10 8;8;12;14;7;6;8;11;4;8;11;5;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;12;12;8;9 8;8;12;14;7;6;8;11;4;8;11;5;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECM_E:LEU.14-.;5ECM_E:ASP.15-.;5ECM_E:TYR.16-.;5ECM_E:TRP.17-.;5ECM_E:PRO.18-.;5ECM_E:SER.19-.;5ECM_E:MET.20-.;5ECM_E:PHE.21-.;5ECM_E:GLY.22-.;5ECM_E:MET.23-.;5ECM_E:ARG.24-.;5ECM_E:ALA.25-.;5ECM_E:ARG.26-.;5ECM_E:GLU.41-.;5ECM_E:ASP.42-.;5ECM_E:PHE.43-.;5ECM_E:SER.44-.;5ECM_E:ASN.45-.;5ECM_E:LYS.46-.;5ECM_E:LEU.50-.;5ECM_E:ASN.54-.;5ECM_E:HIS.57-.;5ECM_E:LYS.58-.;5ECM_E:LYS.59-.;5ECM_E:ILE.60-.;5ECM_E:PRO.61-.;5ECM_E:VAL.62-.;5ECM_E:CYS.71-.;5ECM_E:GLU.72-.;5ECM_E:SER.73-.;5ECM_E:LEU.74-.;5ECM_E:ASN.75-.;5ECM_E:VAL.76-.;5ECM_E:ASP.109-.;5ECM_E:THR.113-.;5ECM_E:TRP.169-.;5ECM_E:TYR.214-.;5ECM_E:TYR.218-.;5ECM_F:ASP.106-.;5ECM_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False M . 5.0 20.0 20.0 0.0 False 3.8;3.83;3.78;3.75;3.76;3.9;4.0;4.1;4.1;4.23;4.26;4.36;4.38;4.2;5.03;4.46;4.54;4.64;4.66;4.67 3.799999952316284;3.8299999237060547;3.7799999713897705;3.75;3.759999990463257;3.9000000953674316;4.0;4.099999904632568;4.099999904632568;4.230000019073486;4.259999752044678;4.360000133514404;4.380000114440918;4.199999809265137;5.03000020980835;4.460000038146973;4.539999961853027;4.639999866485596;4.659999847412109;4.670000076293945 3.9200000762939453;3.759999990463257;3.759999990463257;3.6399998664855957;3.7899999618530273;3.7949999570846558;3.68999981880188;3.7549999952316284;3.879999876022339;3.7699999809265137;3.7799999713897705;3.6399998664855957;3.4600000381469727;3.75;3.879999876022339;3.379999876022339;2.740000009536743;3.0399999618530273;2.774999976158142;3.059999942779541 False 20.0 20.0 0.0 0.7575969696044922 6.149876117706299 1.6 0.2455 0.2317 63.88 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 0.05 17738.0 2.787494540789051 4.479478001043457 4.360000133514404 1.6 1.6 ? 5ECM True 0.0138 True True 5ECM_GSH_M 5ecm 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.6 5ecm__2__1.E__1.M 5ecm 2 artifact 19 6 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.M E 5 5ecm__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 4.77715;14.808449999999999;-6.500800000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 19 6 1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_21_type:hydrophobic_contacts;1.E_21_type:hydrophobic_contacts;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S E 6 1.E_73_63;1.E_21_11;1.E_60_50;1.E_59_49 1.E_16_6;1.E_18_8;1.E_19_9;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_46_36;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_71_61;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.E_218_208 15.0 1.52 18.0 2.66 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['64.79', '66.39', '59.36'] ['37.21', '7.34', '6.77'] ['0.95', '38.58', '45.10'] ['4.90', '0.00', '0.00'] ['156.54', '-131.56', '120.11'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.40', '-3.25', '-2.09', '2.46'] ['1.39', '1.39', '1.50', '1.39'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '2669', '471', '3342', '34', '34', '241'] ['113.04', '122.02', '115.83', '111.16', '111.28', '114.19', '113.06'] ['2.23', '1.83', '1.73', '2.72', '1.43', '1.12', '3.08'] ['0.02', '0.05', '0.04', '0.13', '4.25', '7.14', '0.23'] ['2.27', '2.39', '-3.61', '-3.22', '-4.66', '-9.11', '-3.18'] ['118.11', '126.38', '109.56', '102.40', '104.64', '103.95', '103.27'] ['HA31', 'CA3'] ['1.77', '2.46'] ['0.66', '0.42'] ['409', '1790'] Pass GSH -186768 260 5ECM__N__GSH 0.988 0.077 4.55 1.0 20.0 1.0 F 301.0 N 5.0 . True 0.077;0.072;0.079;0.084;0.079;0.073;0.093;0.078;0.073;0.098;0.064;0.071;0.075;0.079;0.066;0.076;0.096;0.09;0.083;0.103;0.107;0.095;0.093;0.075;0.096;0.082;0.065;0.071;0.081;0.088;0.069;0.07;0.061;0.063;0.071;0.102;0.097 -0.373;-0.562;-0.317;-0.348;-0.445;-0.425;-0.01;-0.35;-0.491;0.216;-0.498;-0.534;-0.679;-0.612;-0.903;-0.401;-0.535;-0.191;-0.32;0.131;-0.363;-0.551;-0.112;-0.376;0.052;-0.313;-0.459;-0.829;-0.292;-0.243;-0.57;-0.627;-0.747;-1.052;-0.452;0.476;0.225 0.978;0.982;0.985;0.976;0.983;0.986;0.98;0.98;0.99;0.973;0.989;0.991;0.986;0.98;0.99;0.983;0.981;0.984;0.981;0.975;0.973;0.978;0.975;0.98;0.982;0.981;0.994;0.986;0.983;0.978;0.989;0.986;0.99;0.981;0.981;0.962;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.49;4.44;4.38;3.76;4.38;3.82;3.75;3.9;4.41;3.83;3.82;3.83;3.9;4.85;4.76;4.91;3.81;11.2;11.2;11.4;3.71;4.81;3.73;4.71;4.78;4.67;3.66;4.37;4.04;3.99;3.74;4.74;3.76;3.79;3.81;4.51;4.45;4.46;4.52;3.65;4.0;4.37;4.35;4.3;4.32;4.29;3.57;4.13;4.48;3.58;3.56;6.14;6.2;3.47;3.4;4.2;3.37;3.31;3.31;4.22;3.66;3.74;3.81;3.95;3.81;3.88;5.4;3.93;4.26;4.28;3.87;3.87;5.34;3.77;4.13;3.87;3.97;3.92;3.52;4.72;4.65;4.58;4.62;3.98;4.33;4.12;4.87;4.09;4.06;4.07;4.0;4.37;4.03;3.91;3.9;3.84;4.72;4.73;4.46;4.47;4.5;4.47;3.85;4.51;4.35;4.38;4.37;4.2;4.12;3.45;4.11;3.45;4.09;3.48;5.06;3.65;4.4;4.34;4.46;3.53;5.04;4.15;4.05;3.68;4.52;4.55;4.45;4.44;3.56;3.55;4.34;4.7;4.22;5.39;5.33;4.66;4.16;4.31;4.1;4.16;6.51;4.07;5.21;4.06;4.08;4.53;4.1;4.11;4.12;4.1;4.07;5.37;5.36;4.35;4.15;4.35;4.41;4.41;5.32;3.93;5.01;5.02;5.28;3.92;3.89;3.91;3.88;4.96;4.93;3.79;5.25;3.79;4.48;3.83;3.68;4.92;4.93;5.01;5.06;3.75;4.91;4.89;5.02;5.07;5.05;5.01;3.99;4.21;3.99;4.12;5.7;5.66;5.62;4.05;4.03;4.09;4.05;5.6;5.51;5.48;5.68;4.12;5.42;3.88;3.83;3.91;3.91;4.32;3.99;4.46;4.03;4.43;4.47;3.6;3.59;3.64;3.68;4.24;3.65;3.6;5.7;3.69;4.39;3.78;3.85;3.74;3.68;3.48;3.46;3.48;3.45;4.45;4.04;6.3;3.45;3.48;3.46;4.44;4.47;4.37;3.98;4.39;3.97;3.99;4.31;3.84;3.85;4.86;4.0;4.02;5.28;5.29;4.56;3.96;5.12;5.09;5.08;4.12;4.56;4.1;4.31;4.02;5.32;3.98;4.4;4.39;5.0;4.98;4.68;4.38;4.78;5.0;4.8;4.4;4.38;4.4;6.15;4.4;4.34;4.88;4.3;5.24;4.93;4.95;4.99;4.4;5.01;4.42;4.97;4.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;9;9;13;8;7;9;12;5;9;12;12;10;12;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;10;8;15;13 11;8;11;8;8;12;7;6;8;11;4;8;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;7;14;12 11;8;11;8;8;12;7;6;8;11;4;8;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;7;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECM_E:PHE.103-.;5ECM_E:ASP.106-.;5ECM_E:PHE.107-.;5ECM_F:LEU.14-.;5ECM_F:ASP.15-.;5ECM_F:TYR.16-.;5ECM_F:PRO.18-.;5ECM_F:SER.19-.;5ECM_F:MET.20-.;5ECM_F:PHE.21-.;5ECM_F:GLY.22-.;5ECM_F:MET.23-.;5ECM_F:ARG.24-.;5ECM_F:ARG.26-.;5ECM_F:GLU.41-.;5ECM_F:PHE.43-.;5ECM_F:LYS.46-.;5ECM_F:LEU.50-.;5ECM_F:ASN.54-.;5ECM_F:HIS.57-.;5ECM_F:LYS.58-.;5ECM_F:LYS.59-.;5ECM_F:ILE.60-.;5ECM_F:PRO.61-.;5ECM_F:VAL.62-.;5ECM_F:VAL.70-.;5ECM_F:CYS.71-.;5ECM_F:GLU.72-.;5ECM_F:SER.73-.;5ECM_F:LEU.74-.;5ECM_F:ASN.75-.;5ECM_F:VAL.76-.;5ECM_F:ASP.109-.;5ECM_F:LYS.110-.;5ECM_F:THR.113-.;5ECM_F:TRP.169-.;5ECM_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False N . 5.0 20.0 20.0 0.0 False 5.01;5.0;5.08;5.13;5.08;4.89;4.76;4.64;4.61;4.56;4.47;4.37;4.27;4.47;3.17;4.35;4.32;4.29;4.28;4.28 5.010000228881836;5.0;5.079999923706055;5.130000114440918;5.079999923706055;4.890000343322754;4.759999752044678;4.639999866485596;4.610000133514404;4.559999942779541;4.470000267028809;4.37000036239624;4.269999980926514;4.470000267028809;3.169999837875366;4.350000381469727;4.320000171661377;4.289999961853027;4.279999732971191;4.279999732971191 4.159999847412109;4.254999876022339;4.320000171661377;4.300000190734863;4.254999876022339;4.269999980926514;4.289999961853027;4.305000066757202;4.360000371932983;4.284999847412109;4.289999961853027;4.284999847412109;4.305000066757202;4.300000190734863;4.289999961853027;4.279999732971191;4.315000057220459;4.350000381469727;4.375000238418579;4.305000066757202 False 20.0 20.0 0.0 0.6747515201568604 6.149876117706299 1.6 0.2455 0.2317 63.88 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 0.05 17738.0 2.787494540789051 4.479478001043457 4.360000133514404 1.6 1.6 ? 5ECM True 0.0138 False True 5ECM_GSH_N 5ecm 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.6 5ecm__2__1.E_1.F__1.N 5ecm 2 artifact 18 10 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.N F 5 5ecm__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 25.491049999999998;1.8146499999999997;-7.6095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 18 10 1.E_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.F_59_type:hydrophobic_contacts;1.F_59_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.F_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S;1.T E;F 6;6 1.E_106_96;1.F_73_63;1.F_60_50;1.F_59_49;1.F_74_64 1.E_106_96;1.F_16_6;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99 15.0 1.61 18.0 2.8 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['52.91', '53.57'] ['28.79', '25.78'] ['6.90', '1.72'] ['1.82', '0.89'] ['-56.38', '123.73'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.60', '-2.79', '-2.43', '2.90'] ['1.39', '1.40', '1.50', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['29', '372', '2669', '471', '34', '85', '34'] ['113.84', '113.04', '122.02', '115.83', '111.28', '109.76', '114.19'] ['2.33', '2.23', '1.83', '1.73', '1.43', '2.06', '1.12'] ['3.04', '0.69', '0.00', '0.03', '4.90', '0.70', '7.27'] ['-3.06', '3.61', '2.20', '-3.73', '-5.12', '-2.71', '-9.23'] ['106.70', '121.10', '126.03', '109.37', '103.99', '104.16', '103.82'] ['SG2', 'HA32', 'HB23'] ['2.33', '2.48', '2.01'] ['0.80', '0.49', '0.43'] ['96', '1213', '1716'] Pass GSH -186804 296 4EC0__C__GSH 0.919 0.135 20.96 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.081;0.087;0.145;0.097;0.081;0.108;0.092;0.075;0.073;0.145;0.29;0.298;0.199;0.135;0.079;0.074;0.087;0.103;0.1;0.132;0.078;0.055;0.081;0.087;0.108;0.073;0.081;0.087;0.135;0.186;0.071;0.093;0.053;0.075;0.062;0.053;0.1;0.066;0.318 -0.502;-0.42;0.719;-0.536;-0.377;-0.365;-0.204;-0.845;-0.89;0.753;4.769;3.609;0.77;0.51;-0.606;-0.502;-0.86;-0.205;-0.099;0.457;-0.556;-1.141;-0.504;-0.564;0.122;-0.89;-0.604;-0.396;0.885;1.711;-0.732;-0.183;-1.051;-0.597;-0.907;-1.051;-0.118;nan;nan 0.966;0.954;0.893;0.955;0.965;0.941;0.967;0.981;0.982;0.899;0.677;0.592;0.757;0.888;0.956;0.961;0.953;0.948;0.959;0.923;0.97;0.981;0.973;0.967;0.956;0.977;0.965;0.964;0.877;0.873;0.975;0.974;0.985;0.967;0.974;0.985;0.936;0.969;0.61 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.67;12.45;12.57;13.3;11.94;11.29;10.89;10.51;10.85;10.28;10.62;10.53;12.76;13.29;13.48;13.16;13.7;15.41;16.17;15.96;16.82;16.89;16.74;14.4;15.06;13.64;14.31;17.7;20.87;25.62;24.56;12.1;10.6;9.48;9.14;10.19;9.92;10.32;10.58;12.33;11.1;10.9;9.66;9.79;11.17;10.92;12.05;13.18;13.03;13.76;15.05;18.61;21.47;24.24;25.7;27.44;26.52;11.91;11.49;10.66;10.89;11.31;9.82;8.95;9.08;9.09;9.52;8.03;9.29;8.8;9.21;9.23;9.13;9.62;8.89;9.07;8.03;7.96;27.02;31.45;34.55;34.99;31.21;31.41;31.71;31.6;44.52;43.86;43.75;44.33;43.3;42.89;42.86;42.9;43.13;42.94;42.44;43.2;42.86;42.39;43.31;42.44;42.07;42.14;42.4;42.5;43.0;38.64;38.78;38.71;38.61;38.81;39.48;39.66;40.34;40.1;28.11;25.33;23.2;22.24;25.2;25.06;25.16;24.42;18.74;17.28;17.34;17.43;16.34;15.08;14.34;13.96;13.34;12.21;12.65;17.41;17.34;16.8;17.21;16.21;15.43;14.61;13.15;16.13;17.51;18.26;20.2;20.68;12.93;12.63;12.41;12.35;12.06;11.79;12.35;11.44;12.78;11.92;12.58;12.96;12.13;11.99;12.34;13.41;13.14;13.35;13.01;13.33;13.72;12.12;13.6;14.1;12.41;12.19;10.8;11.28;9.97;10.07;10.21;10.19;9.77;11.7;10.63;10.45;10.59;11.16;9.7;9.73;8.83;9.3;9.62;9.95;9.91;9.35;9.86;12.26;9.62;9.18;8.78;8.49;9.46;10.47;9.57;9.6;7.54;8.58;8.83;9.17;7.05;9.98;9.52;9.53;8.81;10.47;10.9;10.41;12.15;9.23;10.29;10.7;10.92;11.95;13.99;15.05;14.35;13.72;15.91;17.43;17.58;15.17;18.02;23.88;25.13;26.64;26.48;23.8;23.09;21.92;22.33;22.12;21.57;21.97;21.63;22.6;21.69;27.74;29.68;30.88;31.5;29.79;10.79;10.61;10.84;11.17;10.42;11.36;11.55;11.42;11.97;11.6;11.56;11.52;10.42;9.68;9.83;9.69;9.98;8.98;8.31;7.96;7.41;8.87;8.88;8.86;9.21;7.81;8.5;9.59;10.77;8.8;8.83;7.77;8.6;9.49;9.88;10.44;8.76;9.95;9.24;10.76;10.75;11.44;11.09;10.51;11.83;13.25;12.31;12.72;10.86;10.73;11.0;10.75;10.92;11.81;11.85;12.26;11.04;12.59;11.4;13.92;31.28;33.02;33.82;32.96;31.58;30.75;30.75;36.59;37.4;38.08;40.79;43.24;45.66;46.31;47.39;47.41;46.87;46.0;30.48;29.94;29.28;30.26;30.46;31.54;30.93;29.98;30.27;29.14;28.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;29 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;29 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;29 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EC0_A:TYR.9-.;4EC0_A:PHE.10-.;4EC0_A:MET.12-.;4EC0_A:ARG.13-.;4EC0_A:GLY.14-.;4EC0_A:ARG.15-.;4EC0_A:ALA.16-.;4EC0_A:ILE.18-.;4EC0_A:ILE.19-.;4EC0_A:ILE.35-.;4EC0_A:TRP.40-.;4EC0_A:PRO.41-.;4EC0_A:LYS.44-.;4EC0_A:LEU.47-.;4EC0_A:PHE.49-.;4EC0_A:GLY.50-.;4EC0_A:LYS.51-.;4EC0_A:ILE.52-.;4EC0_A:PRO.53-.;4EC0_A:ILE.54-.;4EC0_A:HIS.63-.;4EC0_A:GLN.64-.;4EC0_A:SER.65-.;4EC0_A:LEU.66-.;4EC0_A:ALA.67-.;4EC0_A:ILE.68-.;4EC0_A:ASP.97-.;4EC0_A:SER.101-.;4EC0_A:TRP.105-.;4EC0_A:ALA.106-.;4EC0_A:TYR.153-.;4EC0_B:ALA.91-.;4EC0_B:ASP.94-.;4EC0_B:THR.95-.;4EC0_B:ASP.97-.;4EC0_B:ASP.98-.;4EC0_B:PHE.99-.;4EC0_D:MG..-.;4EC0_E:7PQ..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.79;15.03;15.08;15.32;14.31;15.6;16.57;18.28;18.28;19.34;20.94;22.92;22.33;21.51;21.17;25.47;28.79;30.21;31.37;30.91 15.789999961853027;15.029999732971191;15.079999923706055;15.320000648498535;14.3100004196167;15.600000381469727;16.56999969482422;18.280000686645508;18.280000686645508;19.34000015258789;20.940000534057617;22.920000076293945;22.329999923706055;21.510000228881836;21.170000076293945;25.469999313354492;28.790000915527344;30.21000099182129;31.369998931884766;30.90999984741211 12.325000286102295;12.630000114440918;12.345000267028809;12.325000286102295;12.15000057220459;13.760000228881836;14.46000051498413;16.130001068115234;17.765000343322754;16.56999969482422;18.09000015258789;18.280000686645508;17.800000190734863;17.510000228881836;17.700000762939453;21.05500030517578;22.625;22.920000076293945;25.050000190734863;34.98999786376953 False 20.0 20.0 0.0 0.2831618785858154 0.9929375648498536 1.85 0.252 0.186 8.81 0.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 6.02 4133.0 1.811323095168898 21.48039203425052 17.0 1.85 1.85 4EC0 True 0.066 False False 4EC0_GSH_C 4ec0 2012-03-26 dimeric X-RAY DIFFRACTION isomerase/isomerase inhibitor 1.85 4ec0__1__1.A_1.B__1.C_1.E 4ec0 1 holo 38 25 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.E A;A 2;4 4ec0__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 21.914700000000003;-7.1534;18.2006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.G;1.E B;A;A 5;5;4 1.A_40_38;1.A_52_50;1.A_15_13;1.A_65_63;1.A_66_64;1.A_64_62;1.A_51_49;1.A_44_42;1.B_98_97 1.A_9_7;1.A_10_8;1.A_12_10;1.A_15_13;1.A_40_38;1.A_44_42;1.A_47_45;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_101_99;1.B_94_93;1.B_98_97 16.0 2.86 18.0 1.71 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['1178', '1624', '843'] ['44.24', '45.70', '44.20'] ['6.08', '5.23', '17.83'] ['4.94', '7.99', '0.08'] ['0.08', '0.06', '4.86'] ['129.55', '-51.50', '131.30'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['7201', '10000', '10000', '9832', '9831'] ['1.22', '1.23', '1.23', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['4.61', '6.85', '7.48', '3.00', '3.03'] ['1.36', '1.37', '1.38', '1.32', '1.40'] ['O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3'] ['639', '639', '7200', '372', '85', '303'] ['122.14', '113.38', '124.09', '113.04', '109.76', '112.74'] ['3.53', '3.41', '2.27', '2.23', '2.06', '3.47'] ['0.01', '0.85', '0.00', '0.16', '0.57', '0.31'] ['-2.14', '4.27', '-2.92', '-2.50', '-2.10', '2.16'] ['114.60', '127.94', '117.45', '107.44', '105.43', '120.23'] ['HA31'] ['1.83'] ['0.44'] ['42'] Fail GSH -186807 299 4EC0__F__GSH 0.955 0.11 16.43 1.0 20.0 1.0 B 1201.0 F 2.0 . True 0.067;0.07;0.069;0.081;0.069;0.096;0.077;0.073;0.085;0.073;0.047;0.139;0.076;0.087;0.067;0.175;0.111;0.103;0.102;0.175;0.097;0.082;0.12;0.073;0.083;0.103;0.072;0.061;0.08;0.082;0.087;0.098;0.062;0.081;0.134;0.07;0.066 -0.713;-0.78;-0.714;-0.604;-0.796;-0.211;-0.594;-0.745;-0.469;-0.907;-0.984;0.115;-0.53;-0.571;-1.027;0.722;0.283;-0.043;-0.642;1.405;-0.188;-0.359;-0.38;-0.89;-0.418;-0.205;-0.661;-1.048;-0.522;-0.676;-0.305;-0.32;-0.907;-0.504;0.86;-0.755;nan 0.986;0.973;0.97;0.965;0.967;0.95;0.967;0.968;0.963;0.973;0.987;0.86;0.965;0.968;0.981;0.842;0.921;0.923;0.942;0.836;0.944;0.949;0.941;0.972;0.974;0.952;0.971;0.989;0.972;0.967;0.969;0.978;0.974;0.95;0.867;0.974;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.17;8.36;7.52;7.25;7.21;8.55;8.22;8.72;8.35;8.01;8.51;9.32;9.4;8.74;9.34;9.04;9.42;9.66;9.93;8.56;9.23;10.29;10.7;10.92;11.95;13.99;15.05;14.35;10.45;10.61;10.89;10.71;9.71;9.71;11.59;10.31;11.31;11.18;11.41;10.98;11.82;13.72;14.34;13.64;15.75;14.59;15.31;10.3;10.4;10.88;11.32;10.21;10.23;10.21;10.42;11.0;12.56;11.42;12.45;11.38;11.56;12.2;10.99;12.1;13.43;14.44;13.96;14.73;15.36;14.98;13.74;13.15;11.58;10.75;15.96;18.65;22.72;21.84;10.53;9.91;9.46;8.03;9.85;9.99;10.22;10.49;12.34;11.09;13.4;9.69;10.26;10.61;9.94;11.39;11.79;11.02;11.39;12.5;15.17;17.09;19.96;23.79;24.34;24.52;10.21;9.69;9.6;9.95;9.33;7.85;6.5;7.54;8.1;6.34;6.47;6.3;6.3;7.51;7.44;8.33;8.96;8.57;8.83;8.07;7.47;36.14;36.25;35.57;36.25;37.58;38.89;40.16;40.55;40.28;26.78;25.56;24.62;24.46;25.98;26.4;26.35;25.71;25.94;25.69;25.8;25.72;26.15;25.16;24.31;23.95;23.73;23.38;24.39;24.38;24.56;19.43;19.84;20.22;18.43;20.07;20.56;20.01;19.7;19.73;25.13;25.02;24.66;24.56;24.25;24.84;22.92;24.58;20.66;19.87;19.64;19.83;19.39;17.56;17.21;17.04;16.34;15.98;16.47;19.69;18.34;17.29;17.03;16.45;15.57;14.92;14.34;16.87;17.83;19.78;21.72;23.38;13.64;12.86;12.5;12.63;12.23;12.35;11.98;12.26;12.13;11.9;11.56;10.7;12.1;11.44;11.85;11.4;11.61;11.81;11.38;12.59;12.1;12.11;14.03;11.18;9.82;9.05;10.02;9.1;10.34;10.27;9.66;10.15;9.75;7.78;6.78;7.11;7.51;5.79;5.2;5.25;6.19;5.85;6.6;7.04;7.84;7.19;7.48;8.61;8.36;8.11;7.97;7.23;7.76;7.33;9.11;7.3;8.17;7.68;7.88;8.11;7.84;8.22;8.19;7.89;7.68;9.14;9.05;8.8;9.38;8.6;9.49;9.88;10.44;8.76;9.95;9.24;10.76;14.4;15.69;16.58;16.9;16.43;18.54;28.65;30.57;33.29;33.91;28.89;27.09;27.08;25.66;25.93;25.22;25.4;24.74;25.05;24.51;7.84;8.22;8.12;7.78;8.68;9.7;9.23;9.36;8.85;9.76;8.94;9.56;13.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;13;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EC0_A:ALA.91-.;4EC0_A:ASP.94-.;4EC0_A:THR.95-.;4EC0_A:ASP.97-.;4EC0_A:ASP.98-.;4EC0_A:PHE.99-.;4EC0_B:TYR.9-.;4EC0_B:PHE.10-.;4EC0_B:MET.12-.;4EC0_B:ARG.13-.;4EC0_B:GLY.14-.;4EC0_B:ARG.15-.;4EC0_B:ALA.16-.;4EC0_B:ILE.18-.;4EC0_B:ILE.19-.;4EC0_B:GLN.37-.;4EC0_B:TRP.40-.;4EC0_B:PRO.41-.;4EC0_B:LYS.44-.;4EC0_B:LEU.47-.;4EC0_B:PHE.49-.;4EC0_B:GLY.50-.;4EC0_B:LYS.51-.;4EC0_B:ILE.52-.;4EC0_B:PRO.53-.;4EC0_B:ILE.54-.;4EC0_B:HIS.63-.;4EC0_B:GLN.64-.;4EC0_B:SER.65-.;4EC0_B:LEU.66-.;4EC0_B:ALA.67-.;4EC0_B:ILE.68-.;4EC0_B:ASP.97-.;4EC0_B:SER.101-.;4EC0_B:TRP.105-.;4EC0_B:TYR.153-.;4EC0_D:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 11.42;10.81;10.45;10.79;9.71;11.99;12.58;13.61;13.22;14.67;16.51;17.24;13.42;17.51;18.28;19.65;24.58;26.41;27.02;28.66 11.420000076293945;10.8100004196167;10.449999809265137;10.789999961853027;9.710000038146973;11.989999771118164;12.579999923706055;13.610000610351562;13.220000267028809;14.670000076293945;16.510000228881836;17.240001678466797;13.420000076293945;17.510000228881836;18.280000686645508;19.649999618530273;24.579999923706055;26.40999984741211;27.020000457763672;28.65999984741211 10.595000267028809;10.760000228881836;10.760000228881836;10.639999866485596;10.595000267028809;11.820000171661377;12.229999542236328;13.220000267028809;16.510000228881836;13.610000610351562;14.829999923706055;16.510000228881836;16.949999809265137;14.150000095367432;13.429999351501465;17.510000228881836;19.649999618530273;19.715001106262207;20.390000343322754;19.829999923706055 False 20.0 20.0 0.0 0.2426366806030273 0.9929375648498536 1.85 0.252 0.186 8.81 0.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 6.02 4133.0 1.811323095168898 21.48039203425052 17.0 1.85 1.85 4EC0 True 0.066 False False 4EC0_GSH_F 4ec0 2012-03-26 dimeric X-RAY DIFFRACTION isomerase/isomerase inhibitor 1.85 4ec0__1__1.A_1.B__1.F 4ec0 1 artifact 18 14 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F B 2 4ec0__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 7.2555499999999995;-7.61015;2.3938999999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 14 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_15_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_51_type:hydrophobic_contacts;1.B_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H B 5 1.B_52_51;1.B_51_50;1.B_44_43;1.B_15_14;1.B_97_96;1.B_66_65;1.B_65_64;1.B_64_63;1.A_98_96 1.A_94_92;1.A_98_96;1.B_9_8;1.B_10_9;1.B_15_14;1.B_40_39;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_101_100;1.B_153_152 15.0 2.8 18.0 1.43 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['117.51', '41.73', '41.32'] ['48.43', '6.30', '5.48'] ['0.08', '2.41', '12.35'] ['4.14', '0.08', '0.00'] ['-27.10', '132.08', '-47.09'] ['OE1,CD1', 'O2,C2', 'O31,C3'] ['10000', '10000', '9832'] ['1.23', '1.23', '1.22'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['6.94', '7.02', '5.65'] ['1.37', '1.37', '1.40'] ['O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'C3,CA3,N3'] ['7200', '372', '34', '241'] ['124.09', '113.04', '111.28', '113.06'] ['2.27', '2.23', '1.43', '3.08'] ['0.08', '0.85', '0.65', '1.10'] ['-2.96', '-2.95', '-2.14', '-2.19'] ['117.37', '106.44', '108.24', '106.30'] Fail GSH -186850 342 5ECH__I__GSH 0.944 0.157 3.73 1.0 20.0 1.0 B 301.0 I 5.0 . True 0.145;0.145;0.148;0.169;0.136;0.158;0.124;0.16;0.128;0.163;0.216;0.205;0.147;0.121;0.165;0.245;0.17;0.164;0.188;0.144;0.207;0.127;0.142;0.12;0.192;0.167;0.143;0.154;0.171;0.18;0.163;0.138;0.126;0.131 0.19;0.577;0.522;0.802;0.248;0.779;0.147;0.186;-0.287;0.092;1.977;0.59;0.373;-0.127;0.685;1.138;0.111;0.736;1.222;0.409;1.679;0.494;-0.193;-0.036;1.28;0.603;0.389;0.327;0.952;1.506;0.882;0.084;0.118;-0.423 0.938;0.936;0.912;0.93;0.942;0.911;0.961;0.925;0.943;0.942;0.883;0.868;0.93;0.958;0.936;0.87;0.912;0.874;0.912;0.931;0.881;0.957;0.941;0.951;0.883;0.922;0.95;0.948;0.905;0.904;0.933;0.948;0.943;0.93 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.62;4.12;4.38;2.66;2.44;2.0;5.12;7.55;5.67;5.19;4.91;6.53;5.74;5.59;4.76;2.0;4.94;2.01;8.07;5.06;8.49;5.31;7.25;2.09;5.18;5.82;7.42;3.69;6.0;8.27;12.29;3.35;4.41;8.34;3.31;5.38;4.57;6.29;6.53;5.61;2.15;2.3;2.03;5.3;4.77;2.02;2.3;3.97;2.03;5.81;4.12;4.18;6.9;2.68;2.0;4.5;4.71;6.0;3.84;6.84;3.32;3.41;6.87;7.46;10.94;9.34;2.13;5.23;3.1;5.82;4.54;3.37;2.0;3.34;2.55;2.01;4.93;2.0;2.0;3.34;4.92;6.67;4.05;3.38;4.8;2.0;7.2;3.69;3.65;6.0;3.0;2.53;5.51;2.53;5.12;5.55;5.27;5.18;5.22;7.17;4.72;4.8;10.25;9.81;6.47;10.8;16.85;2.0;4.81;5.33;3.36;5.32;7.6;2.0;10.25;3.92;2.61;2.0;2.0;2.0;2.0;2.0;3.31;3.52;2.0;2.0;7.74;2.55;4.86;2.0;2.0;2.0;2.0;2.0;3.38;3.36;4.42;3.6;5.76;2.42;3.67;3.41;3.87;4.91;3.04;2.0;2.0;5.6;4.17;4.01;3.08;6.05;7.0;5.17;7.29;2.0;2.0;2.0;2.0;2.02;3.17;4.09;3.13;3.81;2.24;2.0;2.13;5.06;3.36;3.83;2.0;2.0;2.0;2.0;2.0;7.37;13.17;2.0;2.0;2.0;11.59;12.81;8.13;4.08;2.0;2.0;8.55;5.09;5.52;7.08;6.94;6.98;3.87;5.15;4.42;8.29;5.68;2.0;7.3;4.51;5.95;7.34;6.3;9.44;2.0;6.18;6.32;2.0;4.88;11.67;8.01;10.03;8.82;2.55;3.37;2.0;2.0;6.14;3.73;5.45;2.0;3.51;2.0;4.08;3.21;4.9;2.77;8.96;7.65;8.96;5.91;5.97;2.0;2.0;4.57;2.78;3.48;3.58;2.39;2.0;4.53;2.0;6.4;2.61;6.21;4.8;7.05;2.28;3.88;2.0;2.87;3.73;3.27;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;7;9;12;5;12;12;10;12;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;8;15;12;9;12;10 8;12;7;6;8;11;4;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;7;14;11;8;11;9 8;12;7;6;8;11;4;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;7;14;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECH_B:ASP.15-.;5ECH_B:TYR.16-.;5ECH_B:PRO.18-.;5ECH_B:SER.19-.;5ECH_B:MET.20-.;5ECH_B:PHE.21-.;5ECH_B:GLY.22-.;5ECH_B:ARG.24-.;5ECH_B:ARG.26-.;5ECH_B:GLU.41-.;5ECH_B:PHE.43-.;5ECH_B:LYS.46-.;5ECH_B:LEU.50-.;5ECH_B:ASN.54-.;5ECH_B:HIS.57-.;5ECH_B:LYS.58-.;5ECH_B:LYS.59-.;5ECH_B:ILE.60-.;5ECH_B:PRO.61-.;5ECH_B:VAL.62-.;5ECH_B:VAL.70-.;5ECH_B:CYS.71-.;5ECH_B:GLU.72-.;5ECH_B:SER.73-.;5ECH_B:LEU.74-.;5ECH_B:ASN.75-.;5ECH_B:VAL.76-.;5ECH_B:ASP.109-.;5ECH_B:THR.113-.;5ECH_B:TRP.120-.;5ECH_C:PHE.103-.;5ECH_C:ASP.106-.;5ECH_C:PHE.107-.;5ECH_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False I . 5.0 20.0 20.0 0.0 False 2.93;5.78;3.1;3.77;5.77;5.56;2.0;2.0;2.0;2.4;2.52;4.15;2.78;2.0;3.56;4.85;4.93;5.27;4.7;4.47 2.930000066757202;5.779999732971191;3.0999999046325684;3.7699999809265137;5.769999980926514;5.559999942779541;2.0;2.0;2.0;2.4000000953674316;2.5199999809265137;4.150000095367432;2.7799999713897705;2.0;3.559999942779541;4.850000381469727;4.930000305175781;5.269999980926514;4.699999809265137;4.470000267028809 4.269999980926514;3.869999885559082;4.170000076293945;4.174999952316284;4.119999885559082;3.869999885559082;4.090000152587891;3.869999885559082;3.819999933242798;4.065000057220459;4.150000095367432;3.6499998569488525;3.940000057220459;4.395000219345093;4.634999990463257;3.7599998712539673;3.669999837875366;3.5999999046325684;4.1600000858306885;3.6599998474121094 False 20.0 20.0 0.0 0.6150662899017334 6.627305030822754 2.14 0.1803 0.1601 50.43 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.59 5.22 17375.0 2.76426870287004 5.200369529161522 4.550000190734863 2.14 2.14 ? 5ECH True 0.0201999999999999 False True 5ECH_GSH_I 5ech 2015-10-20 trimeric X-RAY DIFFRACTION Ligase/Transferase 8.5 2.14 5ech__1__1.B__1.I 5ech 1 artifact 18 7 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.I B 5 5ech__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 25.8921;1.4776500000000001;-7.0854 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 18 7 1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_73_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_59_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_59_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P B 6 1.B_73_63;1.B_60_50;1.B_59_49 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_71_61;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.C_106_96 15.0 1.56 18.0 2.66 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['55', '677', '47'] ['50.36', '50.45', '64.51'] ['32.26', '29.07', '50.12'] ['9.63', '0.10', '16.90'] ['3.64', '1.48', '0.00'] ['-51.55', '128.70', '31.13'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.50', '-2.98', '3.07'] ['1.39', '1.39', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '372', '2669', '471', '34', '34'] ['113.84', '113.04', '122.02', '115.83', '111.28', '114.19'] ['2.33', '2.23', '1.83', '1.73', '1.43', '1.12'] ['1.37', '0.38', '0.05', '0.12', '4.07', '6.99'] ['-2.34', '4.09', '2.81', '-3.66', '-4.53', '-8.98'] ['108.37', '122.17', '127.15', '109.49', '104.83', '104.10'] ['HA32', 'CD1'] ['2.48', '2.49'] ['0.49', '0.42'] ['900', '1397'] Pass GSH -186851 343 5ECH__J__GSH 0.934 0.159 4.8 1.0 20.0 1.0 C 301.0 J 5.0 . True 0.14;0.203;0.146;0.198;0.139;0.161;0.191;0.147;0.184;0.145;0.121;0.157;0.145;0.146;0.122;0.152;0.145;0.113;0.162;0.157;0.154;0.215;0.177;0.175;0.144;0.163;0.176;0.156;0.126;0.163;0.138;0.185;0.159;0.161;0.182;0.158;0.126;0.157;0.18;0.196 0.114;0.563;0.353;0.997;0.45;1.071;1.275;0.426;1.128;0.51;0.096;0.142;0.537;-0.021;-0.465;0.297;0.51;-0.156;0.001;0.575;0.397;1.781;0.886;0.179;-0.245;0.715;1.012;0.651;0.471;0.092;0.272;1.139;0.476;0.752;0.753;0.712;0.118;0.758;1.317;1.655 0.938;0.916;0.917;0.918;0.927;0.889;0.886;0.942;0.897;0.93;0.965;0.898;0.937;0.924;0.942;0.915;0.908;0.955;0.916;0.897;0.932;0.884;0.924;0.88;0.907;0.883;0.909;0.891;0.961;0.926;0.942;0.853;0.926;0.897;0.92;0.926;0.929;0.933;0.897;0.86 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.26;3.63;4.29;2.72;4.83;6.36;5.7;6.02;2.0;10.22;5.72;7.31;9.73;7.89;7.99;7.4;3.21;9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.34;5.96;2.0;2.77;2.18;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;13;15;8;7;9;12;5;12;6;12;10;9;12;7;10;9;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;12;13;13 8;9;8;8;12;14;7;6;8;11;4;11;5;11;9;8;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;11;12;12 8;9;8;8;12;14;7;6;8;11;4;11;5;11;9;8;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;11;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECH_B:ASP.106-.;5ECH_B:LYS.110-.;5ECH_C:LEU.14-.;5ECH_C:ASP.15-.;5ECH_C:TYR.16-.;5ECH_C:TRP.17-.;5ECH_C:PRO.18-.;5ECH_C:SER.19-.;5ECH_C:MET.20-.;5ECH_C:PHE.21-.;5ECH_C:GLY.22-.;5ECH_C:ARG.24-.;5ECH_C:ALA.25-.;5ECH_C:ARG.26-.;5ECH_C:GLU.41-.;5ECH_C:ASP.42-.;5ECH_C:PHE.43-.;5ECH_C:SER.44-.;5ECH_C:LYS.46-.;5ECH_C:LEU.50-.;5ECH_C:ASN.54-.;5ECH_C:ILE.56-.;5ECH_C:HIS.57-.;5ECH_C:LYS.58-.;5ECH_C:LYS.59-.;5ECH_C:ILE.60-.;5ECH_C:PRO.61-.;5ECH_C:VAL.62-.;5ECH_C:CYS.71-.;5ECH_C:GLU.72-.;5ECH_C:SER.73-.;5ECH_C:LEU.74-.;5ECH_C:ASN.75-.;5ECH_C:VAL.76-.;5ECH_C:ASP.109-.;5ECH_C:THR.113-.;5ECH_C:PHE.117-.;5ECH_C:PHE.166-.;5ECH_C:TYR.214-.;5ECH_C:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False J . 5.0 20.0 20.0 0.0 False 6.22;4.16;5.41;2.0;6.37;5.27;8.29;7.45;3.53;4.95;6.93;2.0;2.0;6.01;4.24;3.58;4.67;4.76;2.02;6.06 6.21999979019165;4.159999847412109;5.410000324249268;2.0;6.37000036239624;5.269999980926514;8.289999961853027;7.450000286102295;3.5299999713897705;4.950000286102295;6.930000305175781;2.0;2.0;6.010000228881836;4.239999771118164;3.5799999237060547;4.670000076293945;4.759999752044678;2.0199999809265137;6.059999942779541 4.159999847412109;3.6599998474121094;3.509999990463257;3.4550000429153442;3.6399998664855957;3.5549999475479126;3.4600000381469727;3.379999876022339;3.879999876022339;3.4199999570846558;3.5299999713897705;3.059999942779541;3.059999942779541;3.379999876022339;3.4199999570846558;2.7949999570846558;2.509999990463257;2.369999885559082;2.284999966621399;2.5299999713897705 False 20.0 20.0 0.0 0.7030878067016602 6.627305030822754 2.14 0.1803 0.1601 50.43 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.59 5.22 17375.0 2.76426870287004 5.200369529161522 4.550000190734863 2.14 2.14 ? 5ECH True 0.0201999999999999 False True 5ECH_GSH_J 5ech 2015-10-20 trimeric X-RAY DIFFRACTION Ligase/Transferase 8.5 2.14 5ech__1__1.C__1.J 5ech 1 artifact 20 5 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J C 5 5ech__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 5.1441;14.53625;-6.18185 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 20 5 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.Q;1.P C;B 6;6 1.C_73_63;1.C_59_49;1.C_60_50;1.C_21_11 1.B_110_100;1.C_16_6;1.C_19_9;1.C_21_11;1.C_22_12;1.C_24_14;1.C_43_33;1.C_46_36;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99;1.C_214_204;1.C_218_208 15.0 1.45 18.0 2.39 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['42', '47', '117', '116', '285'] ['54.26', '95.63', '90.32', '45.28', '116.46'] ['13.42', '50.12', '13.30', '25.22', '49.70'] ['30.38', '48.02', '13.36', '18.55', '1.05'] ['0.00', '0.00', '0.00', '0.00', '4.21'] ['127.22', '-0.01', '-156.78', '88.70', '-151.16'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.91', '-2.40', '3.09'] ['1.40', '1.40', '1.40'] ['CB1,CA1,C1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['93', '372', '34', '34'] ['110.30', '113.04', '111.28', '114.19'] ['2.38', '2.23', '1.43', '1.12'] ['0.75', '0.06', '1.37', '7.77'] ['2.67', '2.04', '-2.64', '-9.67'] ['116.65', '117.59', '107.53', '103.32'] Pass GSH -186852 344 5ECH__M__GSH 0.935 0.155 5.38 1.0 20.0 1.0 E 301.0 M 5.0 . True 0.137;0.173;0.172;0.2;0.182;0.143;0.192;0.171;0.17;0.163;0.096;0.165;0.194;0.171;0.183;0.189;0.157;0.153;0.208;0.183;0.115;0.179;0.133;0.166;0.166;0.16;0.208;0.143;0.141;0.197;0.183;0.18;0.174;0.133;0.155 0.068;1.169;1.323;1.433;1.024;0.376;1.481;0.939;0.334;0.882;-0.446;0.042;1.321;0.667;0.987;0.371;-0.067;0.51;1.573;1.196;0.22;0.31;0.186;0.756;0.587;0.732;1.149;-0.259;0.397;1.895;1.574;1.317;1.11;0.008;-0.095 0.957;0.92;0.918;0.833;0.954;0.935;0.866;0.924;0.876;0.916;0.96;0.929;0.881;0.878;0.918;0.91;0.904;0.912;0.849;0.897;0.971;0.927;0.938;0.908;0.917;0.916;0.912;0.93;0.909;0.857;0.905;0.863;0.912;0.943;0.922 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.38;5.2;8.1;7.91;8.81;2.09;4.72;2.09;10.52;3.2;2.11;2.12;4.47;5.47;2.08;4.08;3.8;2.1;3.92;4.62;5.0;3.6;2.14;3.83;5.23;6.1;3.54;4.27;2.13;2.14;4.65;9.12;6.26;9.09;7.27;5.52;5.4;2.39;8.03;8.69;2.13;7.74;7.41;6.36;3.7;6.1;3.33;4.63;2.17;4.25;4.98;2.18;8.33;7.91;6.16;8.31;5.57;5.27;3.02;4.64;5.18;4.84;4.89;2.93;5.26;6.47;5.72;2.13;6.13;4.09;2.17;4.54;7.15;7.39;2.38;4.17;4.44;4.1;4.76;7.26;4.32;8.6;6.67;7.55;4.88;4.0;6.66;5.81;5.6;10.03;6.11;8.74;4.24;4.56;5.08;5.06;5.97;2.81;8.51;6.35;6.01;2.0;5.98;5.11;9.41;7.2;4.26;2.0;2.0;2.0;9.01;2.0;2.01;3.68;2.97;4.82;3.35;4.85;6.56;4.34;4.61;2.23;2.59;7.77;2.0;2.09;4.26;6.71;4.75;2.63;6.16;3.84;6.64;2.0;5.71;2.0;7.55;19.15;18.05;16.74;21.39;25.77;4.67;5.66;8.03;2.0;4.96;4.47;4.59;5.32;2.0;3.88;7.79;2.0;2.55;3.84;4.86;4.13;5.9;6.3;2.91;4.22;4.41;4.85;5.67;6.31;8.54;8.85;4.52;6.59;6.07;5.41;4.23;9.02;7.81;8.2;2.0;3.92;3.91;4.0;2.0;6.28;6.77;5.0;9.74;10.74;10.22;10.05;2.31;2.28;3.78;5.18;4.92;5.45;2.28;2.26;8.65;6.52;9.27;11.55;11.04;9.71;5.96;2.81;2.89;3.28;7.74;10.32;12.65;2.26;2.18;5.89;6.94;7.05;6.81;2.11;4.95;9.54;9.59;9.2;3.38;8.19;5.41;3.28;5.3;6.17;7.68;3.23;2.77;3.74;2.31;2.22;2.21;3.97;2.54;2.81;3.65;2.31;3.63;4.82;2.31;3.55;2.72;7.28;2.35;4.02;7.95;7.59;7.84;2.35;8.36;5.21;5.89;5.17;4.15;10.39;8.17;7.34;2.43;8.96;4.78;7.54;4.94;3.34;6.08;6.37;4.66;3.48;7.02;2.02;8.9;9.41;5.84;6.5;5.28;2.03;2.56;2.03;3.83;2.03;4.21;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;15;8;7;9;12;5;12;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;15;13;12;9;10 8;12;14;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12;11;8;9 8;12;14;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECH_E:ASP.15-.;5ECH_E:TYR.16-.;5ECH_E:TRP.17-.;5ECH_E:PRO.18-.;5ECH_E:SER.19-.;5ECH_E:MET.20-.;5ECH_E:PHE.21-.;5ECH_E:GLY.22-.;5ECH_E:ARG.24-.;5ECH_E:PHE.43-.;5ECH_E:SER.44-.;5ECH_E:LYS.46-.;5ECH_E:LEU.50-.;5ECH_E:ASN.54-.;5ECH_E:HIS.57-.;5ECH_E:LYS.58-.;5ECH_E:LYS.59-.;5ECH_E:ILE.60-.;5ECH_E:PRO.61-.;5ECH_E:VAL.62-.;5ECH_E:CYS.71-.;5ECH_E:GLU.72-.;5ECH_E:SER.73-.;5ECH_E:LEU.74-.;5ECH_E:ASN.75-.;5ECH_E:VAL.76-.;5ECH_E:ASP.109-.;5ECH_E:LYS.110-.;5ECH_E:THR.113-.;5ECH_E:TRP.120-.;5ECH_E:TRP.169-.;5ECH_E:TYR.214-.;5ECH_F:PHE.103-.;5ECH_F:ASP.106-.;5ECH_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False M . 5.0 20.0 20.0 0.0 False 10.13;7.48;9.68;3.94;2.0;4.29;6.67;8.64;7.99;6.78;4.92;5.86;4.26;2.0;3.93;2.56;3.85;2.91;4.8;4.98 10.130000114440918;7.480000019073486;9.680000305175781;3.940000057220459;2.0;4.289999961853027;6.670000076293945;8.640000343322754;7.990000247955322;6.779999732971191;4.920000076293945;5.860000133514404;4.259999752044678;2.0;3.930000066757202;2.559999942779541;3.8499999046325684;2.9100000858306885;4.800000190734863;4.980000019073486 4.9700000286102295;4.890000343322754;4.890000343322754;4.960000038146973;4.875000238418579;4.980000019073486;4.860000133514404;4.860000133514404;4.820000171661377;4.890000343322754;4.860000133514404;4.670000076293945;4.830000162124634;4.840000152587891;4.8500001430511475;4.940000057220459;4.9700000286102295;5.684999942779541;5.2250001430511475;5.710000038146973 False 20.0 20.0 0.0 0.6127336025238037 6.627305030822754 2.14 0.1803 0.1601 50.43 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.59 5.22 17375.0 2.76426870287004 5.200369529161522 4.550000190734863 2.14 2.14 ? 5ECH True 0.0201999999999999 False True 5ECH_GSH_M 5ech 2015-10-20 trimeric X-RAY DIFFRACTION Ligase/Transferase 8.5 2.14 5ech__2__1.E__1.M 5ech 2 artifact 17 5 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.M E 5 5ech__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 10.822849999999999;9.8572;88.85875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 17 5 1.E_59_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S E 6 1.E_73_63;1.E_60_50;1.E_59_49 1.E_16_6;1.E_19_9;1.E_20_10;1.E_21_11;1.E_24_14;1.E_43_33;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_71_61;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96 15.0 1.62 18.0 2.71 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['47', '367'] ['54.55', '58.81'] ['50.12', '19.37'] ['6.94', '8.22'] ['2.13', '0.27'] ['41.08', '136.70'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.53', '-2.97', '-2.43', '2.96'] ['1.39', '1.39', '1.50', '1.40'] ['CB1,CA1,C1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['93', '372', '2669', '471', '34', '34'] ['110.30', '113.04', '122.02', '115.83', '111.28', '114.19'] ['2.38', '2.23', '1.83', '1.73', '1.43', '1.12'] ['0.13', '0.10', '0.02', '0.26', '4.43', '6.70'] ['2.41', '3.96', '2.88', '-3.89', '-4.79', '-8.72'] ['116.03', '121.89', '127.28', '109.08', '104.46', '104.40'] Pass GSH -186853 345 5ECH__N__GSH 0.942 0.129 3.76 1.0 20.0 1.0 F 301.0 N 5.0 . True 0.221;0.131;0.143;0.126;0.178;0.137;0.171;0.141;0.163;0.157;0.127;0.136;0.174;0.148;0.14;0.153;0.157;0.176;0.169;0.144;0.166;0.165;0.127;0.139;0.106;0.182;0.167;0.165;0.15;0.193;0.188;0.159;0.11;0.134;0.161;0.145;0.138 1.087;-0.023;-0.259;0.175;1.047;0.255;0.89;0.428;0.804;0.633;-0.301;0.37;0.632;0.572;0.306;-0.122;0.551;0.193;0.097;0.326;0.837;0.833;0.494;-0.234;-0.275;1.079;0.603;0.833;0.266;1.359;1.399;1.025;-0.207;0.283;1.071;0.577;0.429 0.854;0.922;0.93;0.938;0.894;0.949;0.939;0.929;0.948;0.923;0.953;0.933;0.889;0.922;0.934;0.909;0.953;0.899;0.877;0.922;0.937;0.908;0.96;0.931;0.966;0.909;0.907;0.905;0.931;0.91;0.899;0.914;0.972;0.946;0.9;0.921;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.04;8.79;5.74;8.45;4.19;6.29;3.1;8.1;6.18;2.47;2.79;4.66;9.75;6.55;7.26;10.42;6.54;2.78;4.5;6.17;7.68;3.23;2.77;3.74;2.31;2.22;2.21;3.97;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.74;2.0;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;8.33;2.45;2.34;2.0;2.6;2.49;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;13;8;7;9;12;5;9;12;6;9;12;7;10;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;7;12;15;13;13 11;8;9;12;7;6;8;11;4;8;11;5;8;11;6;9;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;6;11;14;12;12 11;8;9;12;7;6;8;11;4;8;11;5;8;11;6;9;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;6;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECH_E:ARG.102-.;5ECH_E:ASP.106-.;5ECH_E:LYS.110-.;5ECH_F:TYR.16-.;5ECH_F:PRO.18-.;5ECH_F:SER.19-.;5ECH_F:MET.20-.;5ECH_F:PHE.21-.;5ECH_F:GLY.22-.;5ECH_F:MET.23-.;5ECH_F:ARG.24-.;5ECH_F:ALA.25-.;5ECH_F:ASP.42-.;5ECH_F:PHE.43-.;5ECH_F:SER.44-.;5ECH_F:LYS.46-.;5ECH_F:HIS.57-.;5ECH_F:LYS.58-.;5ECH_F:LYS.59-.;5ECH_F:ILE.60-.;5ECH_F:PRO.61-.;5ECH_F:VAL.62-.;5ECH_F:CYS.71-.;5ECH_F:GLU.72-.;5ECH_F:SER.73-.;5ECH_F:LEU.74-.;5ECH_F:ASN.75-.;5ECH_F:VAL.76-.;5ECH_F:ASP.109-.;5ECH_F:THR.113-.;5ECH_F:PHE.117-.;5ECH_F:TRP.120-.;5ECH_F:SER.162-.;5ECH_F:PHE.166-.;5ECH_F:TRP.169-.;5ECH_F:TYR.214-.;5ECH_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False N . 5.0 20.0 20.0 0.0 False 2.0;2.0;3.6;2.0;5.74;2.0;2.0;2.0;2.0;3.27;6.45;4.55;6.51;6.83;4.07;3.77;4.13;2.0;3.67;6.53 2.0;2.0;3.5999999046325684;2.0;5.739999771118164;2.0;2.0;2.0;2.0;3.2699999809265137;6.450000286102295;4.550000190734863;6.510000228881836;6.830000400543213;4.070000171661377;3.7699999809265137;4.130000114440918;2.0;3.669999837875366;6.53000020980835 3.7849998474121094;3.6399998664855957;3.4950000047683716;3.6599998474121094;3.4700000286102295;3.6399998664855957;3.4600000381469727;3.6399998664855957;3.68999981880188;3.5299999713897705;3.4600000381469727;3.059999942779541;3.059999942779541;3.4199999570846558;3.664999842643738;2.944999933242798;2.534999966621399;2.5449999570846558;2.4700000286102295;2.8499999046325684 False 20.0 20.0 0.0 0.6696391105651855 6.627305030822754 2.14 0.1803 0.1601 50.43 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.59 5.22 17375.0 2.76426870287004 5.200369529161522 4.550000190734863 2.14 2.14 ? 5ECH True 0.0201999999999999 False True 5ECH_GSH_N 5ech 2015-10-20 trimeric X-RAY DIFFRACTION Ligase/Transferase 8.5 2.14 5ech__2__1.F__1.N 5ech 2 artifact 20 8 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.N F 5 5ech__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -9.177150000000001;22.990599999999997;90.97490000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 8 1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_60_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.F_21_type:hydrophobic_contacts;1.F_21_type:hydrophobic_contacts;1.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_109_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.F_24_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S;1.T E;F 6;6 1.F_73_63;1.F_60_50;1.F_109_99;1.F_24_14;1.F_74_64;1.F_21_11 1.E_106_96;1.F_16_6;1.F_18_8;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_46_36;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99;1.F_218_208 15.0 1.43 18.0 2.42 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['43.79', '68.65', '50.31'] ['7.38', '22.81', '22.36'] ['27.22', '24.37', '0.20'] ['0.00', '0.00', '4.15'] ['-107.73', '140.84', '-141.66'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.48', '-2.90', '3.06'] ['1.39', '1.39', '1.40'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '2669', '471', '3342', '34', '34'] ['113.04', '122.02', '115.83', '111.16', '111.28', '114.19'] ['2.23', '1.83', '1.73', '2.72', '1.43', '1.12'] ['0.33', '0.01', '0.01', '0.01', '3.81', '5.81'] ['3.11', '2.58', '-3.41', '-2.19', '-4.35', '-7.93'] ['119.97', '126.73', '109.92', '105.20', '105.08', '105.28'] ['HB12'] ['2.57'] ['0.40'] ['1596'] Pass GSH -186861 353 5ECI__J__GSH 0.987 0.082 2.93 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.096;0.109;0.106;0.092;0.076;0.083;0.106;0.094;0.075;0.07;0.088;0.089;0.079;0.095;0.071;0.088;0.095;0.108;0.088;0.078;0.056;0.081;0.116;0.1;0.083;0.079;0.083;0.162;0.086;0.084;0.064;0.085;0.145;0.119;0.083;0.097;0.093;0.079;0.091 0.214;0.205;0.782;0.128;-0.241;-0.144;0.784;0.264;-0.316;-0.638;0.14;-0.447;-0.325;0.435;-0.341;-0.084;-0.422;0.575;-0.022;-0.707;-1.075;-0.234;0.658;0.42;0.287;-0.602;-0.1;2.202;-0.123;-0.06;-0.589;0.031;2.022;1.429;0.054;0.505;0.382;-0.325;-0.489 0.957;0.962;0.947;0.985;0.983;0.982;0.949;0.988;0.981;0.984;0.985;0.97;0.98;0.966;0.985;0.973;0.967;0.97;0.971;0.987;0.985;0.987;0.978;0.97;0.987;0.982;0.983;0.957;0.976;0.97;0.985;0.983;0.955;0.955;0.977;0.976;0.98;0.978;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;2.64;2.17;2.88;11.36;5.05;5.73;3.69;6.03;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;3.02;3.15;3.12;3.12;3.07;3.07;3.16;3.04;3.14;3.14;3.19;3.17;3.14;3.09;2.99;2.98;2.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;8;7;9;12;5;9;12;6;10;9;12;7;9;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;12;13;13;9;10 8;8;12;7;6;8;11;4;8;11;5;9;8;11;6;8;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 8;8;12;7;6;8;11;4;8;11;5;9;8;11;6;8;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECI_B:LEU.14-.;5ECI_B:ASP.15-.;5ECI_B:TYR.16-.;5ECI_B:PRO.18-.;5ECI_B:SER.19-.;5ECI_B:MET.20-.;5ECI_B:PHE.21-.;5ECI_B:GLY.22-.;5ECI_B:MET.23-.;5ECI_B:ARG.24-.;5ECI_B:ALA.25-.;5ECI_B:GLU.41-.;5ECI_B:ASP.42-.;5ECI_B:PHE.43-.;5ECI_B:SER.44-.;5ECI_B:ASN.45-.;5ECI_B:LYS.46-.;5ECI_B:LEU.50-.;5ECI_B:HIS.57-.;5ECI_B:LYS.58-.;5ECI_B:LYS.59-.;5ECI_B:ILE.60-.;5ECI_B:PRO.61-.;5ECI_B:VAL.62-.;5ECI_B:CYS.71-.;5ECI_B:GLU.72-.;5ECI_B:SER.73-.;5ECI_B:LEU.74-.;5ECI_B:ASN.75-.;5ECI_B:VAL.76-.;5ECI_B:ASP.109-.;5ECI_B:THR.113-.;5ECI_B:PHE.117-.;5ECI_B:TRP.120-.;5ECI_B:PHE.166-.;5ECI_B:TYR.214-.;5ECI_B:TYR.218-.;5ECI_C:ASP.106-.;5ECI_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 2.88;2.92;2.99;3.04;3.0;2.86;2.89;2.88;2.87;2.91;2.81;2.88;2.94;2.98;2.95;2.95;2.93;2.97;2.99;2.99 2.879999876022339;2.9200000762939453;2.990000009536743;3.0399999618530273;3.0;2.859999895095825;2.8899998664855957;2.879999876022339;2.869999885559082;2.9100000858306885;2.809999942779541;2.879999876022339;2.940000057220459;2.9800000190734863;2.950000047683716;2.950000047683716;2.930000066757202;2.9700000286102295;2.990000009536743;2.990000009536743 3.0399999618530273;3.0199999809265137;3.059999942779541;3.169999837875366;3.1249998807907104;2.9800000190734863;2.950000047683716;2.9450000524520874;2.940000057220459;2.940000057220459;2.950000047683716;2.9350000619888306;2.950000047683716;2.9600000381469727;2.950000047683716;2.879999876022339;2.859999895095825;2.8399999141693115;2.869999885559082;2.809999942779541 False 20.0 20.0 0.0 0.7039849758148193 8.056970119476318 1.56 0.2248 0.2118 64.42 2.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.19 0.8 17930.0 3.175881982256932 3.2917969382414256 3.0999999046325684 1.56 1.56 ? 5ECI True 0.013 False True 5ECI_GSH_J 5eci 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.56 5eci__1__1.B_1.C__1.J 5eci 1 artifact 19 9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J B 6 5eci__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -16.4239;28.50245;102.1634 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 9 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_24_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_106_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R B 7 1.B_73_63;1.B_21_11;1.B_60_50;1.B_74_64;1.B_24_14;1.C_106_96 1.B_16_6;1.B_19_9;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_44_34;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.B_218_208;1.C_106_96 15.0 1.54 18.0 2.64 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['677', '117', '116'] ['47.15', '65.95', '58.29'] ['32.68', '7.26', '5.95'] ['0.16', '39.05', '47.48'] ['3.55', '0.00', '0.00'] ['133.99', '-131.09', '117.73'] ['O12,C1', 'CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['7199', '1901', '6970', '34', '1637'] ['1.30', '1.34', '1.45', '1.53', '1.33'] ['0.03', '0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.05', '2.24', '-2.72', '-2.33', '2.50'] ['1.23', '1.38', '1.40', '1.50', '1.39'] ['O11,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '29', '471', '3342', '34', '34', '241'] ['122.14', '113.84', '115.83', '111.16', '111.28', '114.19', '113.06'] ['3.53', '2.33', '1.73', '2.72', '1.43', '1.12', '3.08'] ['0.17', '1.76', '0.28', '0.01', '5.00', '7.43', '0.67'] ['-2.38', '-2.51', '-2.44', '-2.02', '-5.18', '-9.37', '-2.88'] ['113.73', '107.98', '111.61', '105.67', '103.89', '103.66', '104.17'] ['O11', 'O11', 'O12', 'O12', 'O2', 'N2', 'N1', 'HA32'] ['2.08', '2.21', '2.08', '2.15', '2.10', '2.32', '2.22', '2.50'] ['0.72', '0.41', '0.71', '0.47', '0.68', '0.59', '0.47', '0.46'] ['219', '1924', '231', '1342', '309', '593', '1369', '1453'] yes 0.0 8.0 Pass GSH -186862 354 5ECI__K__GSH 0.986 0.077 3.07 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.103;0.091;0.1;0.104;0.096;0.076;0.069;0.088;0.101;0.112;0.091;0.076;0.104;0.096;0.086;0.085;0.102;0.129;0.105;0.079;0.136;0.088;0.104;0.107;0.062;0.062;0.098;0.067;0.098;0.085;0.091;0.118;0.091;0.1;0.072 0.689;-0.113;0.594;0.455;-0.025;-0.142;-0.314;0.04;0.261;0.48;0.308;-0.116;-0.05;0.467;-0.573;-0.117;0.184;0.787;-0.255;-0.69;1.506;0.04;0.541;1.044;-0.865;-0.522;0.274;-0.487;0.36;-0.219;-0.489;0.817;0.453;0.767;-0.265 0.968;0.981;0.97;0.962;0.976;0.977;0.982;0.966;0.953;0.971;0.973;0.982;0.962;0.969;0.985;0.968;0.958;0.947;0.96;0.974;0.924;0.973;0.965;0.982;0.989;0.985;0.968;0.982;0.98;0.977;0.977;0.96;0.968;0.969;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;3.1;3.1;3.06;3.08;3.11;3.14;3.12;3.02;3.06;3.07;3.07;3.1;3.05;3.03;3.05;2.97;3.12;3.0;3.05;3.02;3.07;3.0;3.04;3.0;2.99;3.01;2.95;2.92;3.03;3.04;3.0;3.06;3.0;3.03;3.0;3.07;2.95;2.99;2.99;3.05;3.02;2.99;3.03;3.02;3.01;2.96;2.98;3.0;3.03;3.09;3.05;3.09;3.04;3.08;3.05;3.17;3.12;3.12;3.2;3.09;3.06;3.17;3.14;3.11;3.13;3.11;3.11;3.1;3.13;3.08;3.04;3.02;3.01;3.09;3.1;3.07;3.11;3.06;3.15;3.1;3.12;3.11;3.16;3.14;3.12;3.14;3.13;3.1;3.11;3.07;3.04;3.02;2.99;3.02;3.02;3.01;3.02;3.06;3.06;3.08;3.01;2.99;3.08;3.14;3.01;2.97;2.94;2.91;3.02;3.03;3.04;3.03;2.96;2.98;3.08;3.14;2.99;3.04;2.99;3.03;3.05;2.95;3.06;3.03;3.08;3.23;3.23;3.15;3.23;3.25;3.21;3.3;3.18;3.19;3.3;3.18;3.11;3.13;3.19;3.18;3.22;3.05;3.15;3.17;3.23;3.18;3.25;3.26;3.17;3.19;3.16;3.19;3.08;3.23;3.15;3.19;3.18;3.17;3.13;3.09;3.14;3.15;3.19;3.16;3.15;3.19;3.21;3.19;3.18;3.14;3.11;3.18;3.2;3.15;3.17;3.13;3.15;3.2;3.18;3.08;3.21;3.14;3.12;3.22;3.16;3.17;3.17;3.09;3.15;3.15;3.22;3.21;3.26;3.26;3.19;3.28;3.28;3.22;3.22;3.15;3.17;3.1;3.13;3.17;3.29;3.27;3.25;3.24;3.2;3.21;3.17;3.19;3.26;3.26;3.22;3.18;3.21;3.24;3.2;3.07;3.16;3.11;3.14;3.11;3.09;3.07;3.04;3.14;3.14;3.19;3.17;3.14;3.09;2.99;2.98;2.98;3.13;3.21;3.15;3.22;3.18;3.08;3.17;3.12;3.14;3.11;3.09;3.21;3.12;3.19;3.17;3.21;3.07;3.11;3.07;3.03;3.1;3.02;3.02;3.02;3.03;3.08;3.05;3.06;3.1;3.05;3.05;3.13;3.02;3.09;3.04;3.04;3.02;3.01;3.01;3.05;3.02;3.03;3.03;2.95;2.97;2.96;2.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;9;9;13;15;8;7;9;12;5;12;12;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;15;13 11;8;11;8;8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 11;8;11;8;8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECI_B:PHE.103-.;5ECI_B:ASP.106-.;5ECI_B:PHE.107-.;5ECI_C:LEU.14-.;5ECI_C:ASP.15-.;5ECI_C:TYR.16-.;5ECI_C:TRP.17-.;5ECI_C:PRO.18-.;5ECI_C:SER.19-.;5ECI_C:MET.20-.;5ECI_C:PHE.21-.;5ECI_C:GLY.22-.;5ECI_C:ARG.24-.;5ECI_C:PHE.43-.;5ECI_C:LYS.46-.;5ECI_C:LEU.50-.;5ECI_C:ASN.54-.;5ECI_C:HIS.57-.;5ECI_C:LYS.58-.;5ECI_C:LYS.59-.;5ECI_C:ILE.60-.;5ECI_C:PRO.61-.;5ECI_C:VAL.62-.;5ECI_C:CYS.71-.;5ECI_C:GLU.72-.;5ECI_C:SER.73-.;5ECI_C:LEU.74-.;5ECI_C:ASN.75-.;5ECI_C:VAL.76-.;5ECI_C:ASP.109-.;5ECI_C:LYS.110-.;5ECI_C:THR.113-.;5ECI_C:TRP.120-.;5ECI_C:TRP.169-.;5ECI_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 3.07;3.12;3.14;3.05;3.02;3.11;3.1;3.15;3.15;3.18;3.1;3.11;3.17;3.14;3.22;3.05;3.01;2.86;2.79;2.87 3.069999933242798;3.119999885559082;3.1399998664855957;3.049999952316284;3.0199999809265137;3.109999895095825;3.0999999046325684;3.1499998569488525;3.1499998569488525;3.179999828338623;3.0999999046325684;3.109999895095825;3.169999837875366;3.1399998664855957;3.2200000286102295;3.049999952316284;3.009999990463257;2.859999895095825;2.7899999618530273;2.869999885559082 3.144999861717224;3.144999861717224;3.1399998664855957;3.144999861717224;3.1399998664855957;3.1399998664855957;3.1349998712539673;3.119999885559082;3.109999895095825;3.109999895095825;3.0899999141693115;3.1049998998641968;3.109999895095825;3.0799999237060547;3.0799999237060547;3.1049998998641968;3.1049998998641968;3.1049998998641968;3.109999895095825;3.0799999237060547 False 20.0 20.0 0.0 0.6528356075286865 8.056970119476318 1.56 0.2248 0.2118 64.42 2.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.19 0.8 17930.0 3.175881982256932 3.2917969382414256 3.0999999046325684 1.56 1.56 ? 5ECI True 0.013 False True 5ECI_GSH_K 5eci 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.56 5eci__1__1.B_1.C__1.K 5eci 1 artifact 17 8 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.K C 6 5eci__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 3.34225;15.38015;103.7732 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 8 1.B_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.C_59_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_21_type:hydrophobic_contacts 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S C 7 1.B_106_96;1.C_73_63;1.C_60_50;1.C_59_49;1.C_21_11 1.B_106_96;1.C_16_6;1.C_19_9;1.C_20_10;1.C_21_11;1.C_24_14;1.C_43_33;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.47 18.0 2.93 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '47', '117', '116', '285', '285'] ['98.88', '106.96', '58.67', '49.80', '64.75', '101.29', '102.50'] ['42.76', '40.14', '50.12', '6.58', '15.40', '32.90', '34.90'] ['3.14', '0.13', '11.05', '33.56', '33.09', '2.04', '0.30'] ['3.64', '4.43', '0.00', '0.00', '0.00', '0.70', '0.70'] ['138.29', '-41.69', '36.97', '-114.07', '132.12', '-127.58', '50.66'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.54', '-3.11', '3.02'] ['1.39', '1.39', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '372', '2669', '471', '34', '34'] ['113.84', '113.04', '122.02', '115.83', '111.28', '114.19'] ['2.33', '2.23', '1.83', '1.73', '1.43', '1.12'] ['4.98', '2.13', '0.13', '1.30', '0.99', '7.78'] ['-3.89', '4.87', '3.95', '-5.23', '-2.37', '-9.68'] ['104.76', '123.92', '129.25', '106.76', '107.90', '103.31'] Pass GSH -186863 355 5ECI__O__GSH 0.989 0.07 2.99 1.0 20.0 1.0 E 301.0 O 6.0 . True 0.104;0.11;0.091;0.102;0.108;0.23;0.092;0.113;0.057;0.071;0.076;0.096;0.083;0.09;0.08;0.119;0.101;0.082;0.101;0.081;0.106;0.109;0.096;0.112;0.107;0.09;0.112;0.075;0.141;0.173;0.081;0.117;0.088;0.134;0.081;0.106;0.139;0.104;0.086;0.076;0.096;0.075;0.094 0.455;0.222;0.32;0.836;0.481;2.851;0.049;1.006;-0.518;-0.402;-0.535;0.336;-0.413;-0.432;-0.307;1.197;0.261;-0.64;0.364;-0.141;0.261;0.652;0.136;-0.137;-0.221;0.051;0.57;-0.33;1.569;2.613;0.224;-0.014;0.0;1.358;-0.218;0.601;1.592;0.72;-0.201;-0.142;0.474;-0.395;-0.439 0.958;0.96;0.97;0.97;0.975;0.958;0.974;0.968;0.99;0.983;0.978;0.968;0.977;0.964;0.985;0.965;0.977;0.981;0.971;0.972;0.962;0.966;0.973;0.971;0.97;0.981;0.976;0.985;0.972;0.979;0.986;0.968;0.975;0.934;0.975;0.95;0.959;0.953;0.975;0.981;0.97;0.98;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.62;2.0;2.0;11.43;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.34;5.96;2.0;2.77;2.18;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;2.0;3.33;2.53;3.64;2.14;2.0;2.24;2.0;3.96;6.12;2.1;5.84;4.23;9.7;2.51;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.25;3.44;2.53;3.69;2.0;14.27;2.0;4.94;4.08;6.11;10.32;2.98;2.95;2.97;2.0;3.19;5.71;4.54;7.06;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;3.08;3.03;3.05;3.1;3.06;3.05;3.13;3.11;2.99;3.06;3.02;3.08;2.98;3.08;3.04;3.06;3.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;6;12;10;9;12;7;10;9;7;9;9;11;10;10;9;8;8;9;8;7;10;7;9;9;8;8;13;9;13;13;9;10 8;8;12;14;7;6;8;11;4;8;11;5;11;9;8;11;6;9;8;6;8;8;10;9;9;8;7;7;8;7;6;9;6;8;8;7;7;12;8;12;12;8;9 8;8;12;14;7;6;8;11;4;8;11;5;11;9;8;11;6;9;8;6;8;8;10;9;9;8;7;7;8;7;6;9;6;8;8;7;7;12;8;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECI_E:LEU.14-.;5ECI_E:ASP.15-.;5ECI_E:TYR.16-.;5ECI_E:TRP.17-.;5ECI_E:PRO.18-.;5ECI_E:SER.19-.;5ECI_E:MET.20-.;5ECI_E:PHE.21-.;5ECI_E:GLY.22-.;5ECI_E:MET.23-.;5ECI_E:ARG.24-.;5ECI_E:ALA.25-.;5ECI_E:ARG.26-.;5ECI_E:GLU.41-.;5ECI_E:ASP.42-.;5ECI_E:PHE.43-.;5ECI_E:SER.44-.;5ECI_E:LYS.46-.;5ECI_E:LEU.50-.;5ECI_E:SER.53-.;5ECI_E:ASN.54-.;5ECI_E:ILE.56-.;5ECI_E:HIS.57-.;5ECI_E:LYS.58-.;5ECI_E:LYS.59-.;5ECI_E:ILE.60-.;5ECI_E:PRO.61-.;5ECI_E:VAL.62-.;5ECI_E:LEU.63-.;5ECI_E:VAL.70-.;5ECI_E:CYS.71-.;5ECI_E:GLU.72-.;5ECI_E:SER.73-.;5ECI_E:LEU.74-.;5ECI_E:ASN.75-.;5ECI_E:VAL.76-.;5ECI_E:VAL.77-.;5ECI_E:TYR.79-.;5ECI_E:ASP.109-.;5ECI_E:TYR.214-.;5ECI_E:TYR.218-.;5ECI_F:ASP.106-.;5ECI_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 2.93;2.94;3.03;3.05;2.89;2.93;2.96;2.96;2.96;2.96;2.95;2.99;3.06;2.95;2.89;3.0;3.03;3.09;3.05;3.18 2.930000066757202;2.940000057220459;3.0299999713897705;3.049999952316284;2.8899998664855957;2.930000066757202;2.9600000381469727;2.9600000381469727;2.9600000381469727;2.9600000381469727;2.950000047683716;2.990000009536743;3.059999942779541;2.950000047683716;2.8899998664855957;3.0;3.0299999713897705;3.0899999141693115;3.049999952316284;3.179999828338623 3.0799999237060547;3.059999942779541;3.109999895095825;3.109999895095825;3.0399999618530273;3.1249998807907104;3.059999942779541;3.059999942779541;3.0549999475479126;3.034999966621399;3.049999952316284;2.9600000381469727;2.950000047683716;3.059999942779541;3.069999933242798;2.869999885559082;2.8399999141693115;2.8499999046325684;2.8499999046325684;2.740000009536743 False 20.0 20.0 0.0 0.7722926139831543 8.056970119476318 1.56 0.2248 0.2118 64.42 2.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.19 0.8 17930.0 3.175881982256932 3.2917969382414256 3.0999999046325684 1.56 1.56 ? 5ECI True 0.013 False True 5ECI_GSH_O 5eci 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.56 5eci__2__1.E__1.O 5eci 2 artifact 22 11 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.O E 6 5eci__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -1.41145;19.3057;199.1234 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 11 1.E_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.E_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.E_21_type:hydrophobic_contacts;1.E_74_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.E_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U E 7 1.E_46_36;1.E_72_62;1.E_58_48;1.E_73_63;1.E_21_11;1.E_60_50;1.E_74_64;1.E_59_49 1.E_15_5;1.E_16_6;1.E_18_8;1.E_19_9;1.E_21_11;1.E_22_12;1.E_25_15;1.E_43_33;1.E_46_36;1.E_50_40;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_62_52;1.E_70_60;1.E_71_61;1.E_72_62;1.E_73_63;1.E_74_64;1.E_76_66 15.0 1.58 18.0 3.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '47', '367', '2242', '117', '116', '285', '285'] ['56.78', '59.72', '60.45', '60.72', '61.22', '79.52', '51.10', '53.87', '54.37'] ['23.93', '19.72', '21.44', '25.04', '27.68', '10.27', '14.17', '29.61', '28.29'] ['0.42', '3.56', '19.54', '3.79', '0.02', '24.74', '31.54', '1.58', '2.98'] ['1.82', '0.30', '0.00', '0.54', '4.55', '0.00', '0.00', '0.70', '0.35'] ['-63.71', '114.07', '135.66', '-143.12', '-103.72', '-145.40', '101.69', '51.25', '-128.16'] ['CD1,N2', 'CA2,N2', 'O2,C2', 'C2,N3'] ['1901', '6970', '10000', '1637'] ['1.34', '1.45', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.20', '-2.54', '-2.60', '2.12'] ['1.38', '1.40', '1.18', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '372', '2669', '746', '3342', '34', '655'] ['113.84', '113.04', '122.02', '121.65', '111.16', '114.19', '121.37'] ['2.33', '2.23', '1.83', '2.57', '2.72', '1.12', '2.48'] ['3.34', '0.62', '0.01', '0.16', '0.07', '11.06', '0.00'] ['-3.19', '3.64', '2.19', '-2.60', '-2.78', '-12.60', '-2.41'] ['106.39', '121.17', '126.02', '114.97', '103.58', '100.03', '115.41'] ['HB12', 'HN11', 'HN11', 'HA31', 'N1', 'N2', 'O2', 'O2', 'HA32', 'HSG', 'HB22', 'HB13'] ['1.49', '1.26', '1.98', '1.62', '2.17', '2.22', '2.17', '1.98', '2.38', '1.54', '1.96', '2.02'] ['0.91', '0.82', '0.56', '0.80', '0.78', '0.72', '0.72', '0.64', '0.57', '0.55', '0.47', '0.42'] ['32', '75', '744', '97', '120', '203', '208', '463', '689', '783', '1348', '1837'] yes 0.0 12.0 Pass GSH -186864 356 5ECI__P__GSH 0.981 0.088 3.0 1.0 20.0 1.0 F 301.0 P 6.0 . True 0.076;0.089;0.064;0.111;0.085;0.096;0.099;0.075;0.092;0.069;0.061;0.071;0.073;0.083;0.083;0.067;0.091;0.062;0.097;0.108;0.095;0.085;0.107;0.099;0.124;0.093;0.088;0.068;0.106;0.118;0.105;0.095;0.094;0.075;0.093 -0.535;0.244;-0.589;0.24;0.135;0.216;0.221;-0.316;0.34;-0.264;-0.617;-0.621;-0.587;-0.54;0.054;-0.422;-0.489;-0.81;0.156;-0.204;-0.422;-0.108;0.459;0.39;1.141;0.603;-0.463;-0.402;0.515;0.49;0.571;-0.042;-0.439;-0.207;0.382 0.978;0.971;0.988;0.98;0.968;0.965;0.979;0.99;0.969;0.988;0.992;0.98;0.983;0.981;0.975;0.981;0.969;0.986;0.977;0.967;0.965;0.975;0.957;0.983;0.969;0.986;0.979;0.977;0.963;0.952;0.965;0.972;0.965;0.978;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.46;3.05;4.25;7.71;4.93;2.0;2.14;2.0;2.12;2.0;2.0;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;3.15;3.11;3.08;3.18;3.07;3.11;3.02;3.0;3.06;3.04;3.08;3.14;3.07;3.06;3.01;3.05;3.1;2.98;2.96;3.06;3.11;3.06;3.06;3.02;3.07;3.07;3.11;3.11;3.1;3.09;3.17;3.07;3.09;3.12;3.13;3.09;3.22;3.02;3.01;2.99;3.08;3.13;3.12;3.14;3.09;3.07;3.07;3.04;3.07;3.03;3.03;2.97;3.14;3.13;3.14;3.16;3.14;3.16;3.14;3.27;3.18;3.24;3.14;3.07;3.14;3.13;3.17;3.14;3.17;3.11;3.1;3.06;3.1;3.06;3.07;3.14;3.14;3.1;3.15;3.12;3.09;3.12;3.07;3.09;3.14;3.1;3.17;3.13;3.22;3.2;3.17;3.16;3.17;3.19;3.14;3.2;3.16;3.17;3.18;3.1;3.14;3.06;3.07;3.01;3.06;3.04;3.23;3.19;3.22;3.34;3.18;3.16;3.13;3.12;3.08;3.12;3.15;3.1;3.19;3.07;2.99;3.03;3.07;3.03;3.0;3.09;3.1;3.08;3.04;3.1;3.07;3.05;3.1;3.14;3.1;3.2;3.18;3.17;3.12;3.05;3.01;3.06;3.05;3.05;2.98;2.86;2.85;2.72;3.05;3.04;3.08;3.08;3.08;2.97;3.01;2.99;2.92;3.14;3.05;3.11;3.07;3.08;3.06;2.99;3.06;3.05;3.17;3.1;3.16;3.12;3.09;3.1;3.09;3.13;3.13;3.13;3.06;3.11;3.08;3.06;3.1;3.13;3.11;3.15;3.15;3.12;3.03;3.11;3.1;3.26;3.09;2.95;3.09;3.08;3.12;3.11;3.14;3.06;3.05;3.08;2.99;3.14;3.14;3.12;3.17;3.07;3.07;3.12;3.22;3.25;3.24;3.17;3.1;3.05;3.24;3.29;3.21;3.18;3.17;3.18;3.21;3.21;3.2;3.19;3.17;3.19;3.14;3.14;3.14;3.14;3.05;3.1;3.02;3.04;3.03;3.07;3.12;3.07;2.99;3.06;3.02;3.08;2.98;3.08;3.04;3.06;3.06;3.05;3.04;3.05;3.12;3.05;3.02;3.05;3.08;3.05;3.04;2.95;2.97;3.04;2.97;2.95;2.93;2.99;2.92;3.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;9;9;13;8;7;9;12;5;9;12;12;10;12;7;10;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;10;8;13 11;11;8;8;12;7;6;8;11;4;8;11;11;9;11;6;9;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;7;12 11;11;8;8;12;7;6;8;11;4;8;11;11;9;11;6;9;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;7;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECI_E:ARG.102-.;5ECI_E:PHE.103-.;5ECI_E:ASP.106-.;5ECI_F:ASP.15-.;5ECI_F:TYR.16-.;5ECI_F:PRO.18-.;5ECI_F:SER.19-.;5ECI_F:MET.20-.;5ECI_F:PHE.21-.;5ECI_F:GLY.22-.;5ECI_F:MET.23-.;5ECI_F:ARG.24-.;5ECI_F:ARG.26-.;5ECI_F:GLU.41-.;5ECI_F:PHE.43-.;5ECI_F:SER.44-.;5ECI_F:LYS.46-.;5ECI_F:LEU.50-.;5ECI_F:HIS.57-.;5ECI_F:LYS.58-.;5ECI_F:LYS.59-.;5ECI_F:ILE.60-.;5ECI_F:PRO.61-.;5ECI_F:VAL.62-.;5ECI_F:VAL.70-.;5ECI_F:CYS.71-.;5ECI_F:GLU.72-.;5ECI_F:SER.73-.;5ECI_F:LEU.74-.;5ECI_F:ASN.75-.;5ECI_F:VAL.76-.;5ECI_F:ASP.109-.;5ECI_F:LYS.110-.;5ECI_F:THR.113-.;5ECI_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False P . 6.0 20.0 20.0 0.0 False 2.97;3.03;3.04;3.08;2.95;3.06;3.03;3.0;3.01;2.98;3.03;3.0;3.01;3.1;3.18;2.99;2.95;2.95;2.78;2.89 2.9700000286102295;3.0299999713897705;3.0399999618530273;3.0799999237060547;2.950000047683716;3.059999942779541;3.0299999713897705;3.0;3.009999990463257;2.9800000190734863;3.0299999713897705;3.0;3.009999990463257;3.0999999046325684;3.179999828338623;2.990000009536743;2.950000047683716;2.950000047683716;2.7799999713897705;2.8899998664855957 3.069999933242798;3.069999933242798;3.0799999237060547;3.0799999237060547;3.069999933242798;3.0649999380111694;3.059999942779541;3.049999952316284;3.049999952316284;3.059999942779541;3.049999952316284;3.049999952316284;3.049999952316284;3.059999942779541;3.069999933242798;3.049999952316284;3.049999952316284;3.0299999713897705;3.0299999713897705;3.009999990463257 False 20.0 20.0 0.0 0.6754426956176758 8.056970119476318 1.56 0.2248 0.2118 64.42 2.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.19 0.8 17930.0 3.175881982256932 3.2917969382414256 3.0999999046325684 1.56 1.56 ? 5ECI True 0.013 False True 5ECI_GSH_P 5eci 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.56 5eci__2__1.E_1.F__1.P 5eci 2 artifact 19 8 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P F 6 5eci__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 18.0397;5.0628;200.03395 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.E_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.F_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_19_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.F_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U;1.V E;F 7;7 1.F_19_9;1.F_73_63;1.F_60_50;1.F_72_62;1.F_59_49;1.E_106_96 1.E_103_93;1.E_106_96;1.F_16_6;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99 15.0 1.57 18.0 2.55 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '42', '47', '117', '116'] ['92.89', '99.14', '67.32', '68.83', '26.69', '74.89'] ['34.91', '32.45', '30.07', '50.12', '18.57', '34.99'] ['7.28', '2.94', '6.02', '21.21', '5.80', '10.45'] ['1.82', '1.18', '2.38', '0.00', '2.56', '0.00'] ['127.88', '-53.33', '152.16', '26.81', '-40.70', '-154.76'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.73', '-3.01', '3.39'] ['1.39', '1.39', '1.41'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['29', '372', '471', '34', '85', '34'] ['113.84', '113.04', '115.83', '111.28', '109.76', '114.19'] ['2.33', '2.23', '1.73', '1.43', '2.06', '1.12'] ['3.73', '0.01', '0.50', '4.12', '0.17', '5.45'] ['-3.36', '3.92', '-4.03', '-4.57', '-2.46', '-7.61'] ['106.01', '121.80', '108.84', '104.77', '104.69', '105.64'] ['HA32', 'O11'] ['2.48', '2.18'] ['0.49', '0.44'] ['1205', '1581'] Pass GSH -197634 31 1VF1__B__GSH 0.933 0.095 21.56 1.0 20.0 1.0 A 2457.0 B 2.0 . True 0.09;0.084;0.08;0.076;0.108;0.108;0.109;0.11;0.096;0.104;0.074;0.091;0.105;0.098;0.106;0.095;0.102;0.086;0.106;0.116;0.111;0.125;0.138;0.113;0.116;0.131;0.101;0.096;0.082;0.094;0.093;0.114;0.203;0.119;0.123 0.035;-0.176;-0.596;-0.264;-0.347;0.26;0.316;0.332;-0.329;0.415;-0.61;-0.165;0.412;-0.263;-0.129;0.026;0.173;-0.212;0.228;0.574;-0.045;0.722;0.369;0.532;0.503;0.428;0.097;0.16;-0.182;0.0;-0.026;0.437;1.451;0.496;0.93 0.936;0.934;0.964;0.96;0.941;0.98;0.964;0.944;0.92;0.886;0.962;0.95;0.95;0.922;0.949;0.94;0.938;0.969;0.942;0.952;0.956;0.966;0.961;0.959;0.947;0.959;0.946;0.92;0.937;0.935;0.967;0.894;0.788;0.909;0.87 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.88;18.73;18.46;22.18;16.25;16.62;14.15;17.43;17.58;16.41;17.84;18.09;19.19;18.2;18.56;15.67;18.88;18.28;19.45;19.49;21.5;22.57;23.01;13.61;13.04;13.25;13.95;11.6;14.26;16.02;16.54;15.66;16.08;15.9;12.23;12.72;14.82;15.11;14.47;14.3;15.34;13.67;16.56;20.23;21.26;28.18;31.29;13.96;13.89;14.22;14.16;13.17;13.98;13.98;14.03;12.4;11.91;12.55;13.19;13.04;12.25;12.95;16.36;21.66;23.4;22.71;21.33;24.22;25.44;25.92;28.81;27.09;28.75;29.47;27.59;29.77;31.25;33.41;34.91;35.92;34.19;35.86;25.6;26.27;26.73;24.94;26.55;28.12;29.62;29.16;29.84;31.41;32.69;35.37;23.57;24.96;24.46;23.83;26.57;28.67;29.44;29.66;18.5;17.12;16.7;16.67;17.2;15.24;16.23;16.0;14.08;14.25;15.41;17.41;12.51;13.87;13.16;13.54;12.72;13.78;13.26;17.24;18.54;19.69;17.9;18.55;20.63;22.09;22.87;24.28;18.31;17.8;16.72;16.64;17.61;16.28;18.34;18.44;16.91;16.31;15.58;15.84;18.11;14.86;15.68;15.12;16.14;16.34;15.93;14.75;16.17;17.23;14.44;15.46;15.26;15.76;15.16;15.62;17.48;20.62;21.63;18.47;17.11;15.68;17.44;18.17;21.92;21.05;19.34;14.88;14.45;15.07;15.9;14.67;15.86;12.47;14.06;14.71;14.94;12.06;15.48;16.48;16.95;18.46;18.43;13.89;15.12;15.65;13.16;15.27;14.37;14.49;15.45;16.51;14.44;14.36;15.51;15.39;14.18;15.23;16.23;14.94;17.57;13.78;14.25;13.66;14.71;13.34;13.28;12.3;14.11;14.48;13.46;12.8;13.91;13.45;13.65;14.6;15.93;14.68;16.22;19.87;20.27;20.54;16.95;18.09;18.42;18.3;19.34;23.72;23.23;23.38;23.09;22.61;22.8;23.77;22.66;24.18;24.94;23.38;25.05;25.6;25.87;20.81;20.28;20.21;19.81;18.89;18.45;18.3;19.64;19.1;19.12;19.09;19.02;18.54;19.27;20.24;21.02;17.02;18.26;16.95;23.79;22.98;23.32;24.84;22.56;22.69;20.81;22.34;23.98;25.24;25.99;22.81;23.48;23.58;22.72;26.48;29.61;29.74;29.66;30.72;35.63;41.1;45.05;47.9;49.33;48.21;30.15;31.67;31.68;32.41;33.32;36.72;36.98;37.59;31.74;32.97;34.93;32.94;31.8;31.22;30.09;30.57;28.96;29.92;30.48;28.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;10;9;9;9;12;13;9;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;9;12;13;8;8;9;12;9;13 12;11;11;4;9;8;8;8;11;12;8;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;8;11;12;7;7;8;11;8;12 12;11;11;4;9;8;8;8;11;12;8;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;8;11;12;7;7;8;11;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1VF1_A:TYR.9-.;1VF1_A:PHE.10-.;1VF1_A:ARG.13-.;1VF1_A:GLY.14-.;1VF1_A:LYS.15-.;1VF1_A:MET.16-.;1VF1_A:ILE.19-.;1VF1_A:LEU.35-.;1VF1_A:ARG.38-.;1VF1_A:TYR.41-.;1VF1_A:LEU.45-.;1VF1_A:LEU.50-.;1VF1_A:PHE.52-.;1VF1_A:GLN.53-.;1VF1_A:GLN.54-.;1VF1_A:VAL.55-.;1VF1_A:PRO.56-.;1VF1_A:MET.57-.;1VF1_A:LEU.65-.;1VF1_A:VAL.66-.;1VF1_A:GLN.67-.;1VF1_A:THR.68-.;1VF1_A:ARG.69-.;1VF1_A:ALA.70-.;1VF1_A:ILE.71-.;1VF1_A:ASP.100-.;1VF1_A:LEU.107-.;1VF1_A:PHE.111-.;1VF1_A:TYR.212-.;1VF1_A:VAL.216-.;1VF1_A:VAL.219-.;1VF1_A:LEU.220-.;1VF1_A:ARG.221-.;1VF1_A:MET.222-.;1VF1_A:TYR.223-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 17.17;18.36;17.57;17.58;18.28;19.4;19.27;21.27;19.37;22.51;23.63;23.69;22.58;24.39;32.98;23.14;23.36;23.27;22.41;21.02 17.170000076293945;18.35999870300293;17.56999969482422;17.579999923706055;18.280000686645508;19.399999618530273;19.270000457763672;21.270000457763672;19.369998931884766;22.510000228881836;23.630001068115234;23.690000534057617;22.579999923706055;24.389999389648438;32.980003356933594;23.14000129699707;23.35999870300293;23.270000457763672;22.40999984741211;21.020000457763672 16.559999465942383;16.600000381469727;16.295000076293945;15.91499948501587;16.255000114440918;17.200000762939453;17.489999771118164;17.899999618530273;18.459999084472656;18.324999809265137;19.369998931884766;20.405000686645508;19.369998931884766;18.949999809265137;18.58500099182129;22.460000038146973;23.010000228881836;22.869998931884766;23.41999912261963;22.510000228881836 False 20.0 20.0 0.0 0.154249906539917 0.1628482341766357 1.77 0.22 0.19 4.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.56 2.65 2152.0 1.369648010006849 22.47223524001452 20.14000129699707 1.77 1.77 2.03 1VF1 True 0.03 False True 1VF1_GSH_B 1vf1 2004-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.77 1vf1__1__1.A_2.A__1.B 1vf1 1 artifact 21 13 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.B A 2 1vf1__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 3.9759;-4.9182500000000005;3.6173499999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_223_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_41_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.C;2.C A;A 3;3 2.A_131_128;2.A_101_98;1.A_15_12;1.A_68_65;1.A_41_38;1.A_223_220;1.A_55_52;1.A_54_51;1.A_67_64 1.A_9_6;1.A_10_7;1.A_15_12;1.A_41_38;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_212_209;1.A_220_217;1.A_222_219;1.A_223_220;2.A_97_94;2.A_101_98;2.A_127_124;2.A_131_128 15.0 0.68 12.0 0.96 15.0 ['C2,CA2,N2'] ['3342'] ['111.16'] ['2.72'] ['0.01'] ['-2.03'] ['105.63'] Pass GSH -197635 32 1VF1__B__GSH 0.933 0.095 21.56 1.0 20.0 1.0 A 2457.0 B 2.0 . True 0.09;0.084;0.08;0.076;0.108;0.108;0.109;0.11;0.096;0.104;0.074;0.091;0.105;0.098;0.106;0.095;0.102;0.086;0.106;0.116;0.111;0.125;0.138;0.113;0.116;0.131;0.101;0.096;0.082;0.094;0.093;0.114;0.203;0.119;0.123 0.035;-0.176;-0.596;-0.264;-0.347;0.26;0.316;0.332;-0.329;0.415;-0.61;-0.165;0.412;-0.263;-0.129;0.026;0.173;-0.212;0.228;0.574;-0.045;0.722;0.369;0.532;0.503;0.428;0.097;0.16;-0.182;0.0;-0.026;0.437;1.451;0.496;0.93 0.936;0.934;0.964;0.96;0.941;0.98;0.964;0.944;0.92;0.886;0.962;0.95;0.95;0.922;0.949;0.94;0.938;0.969;0.942;0.952;0.956;0.966;0.961;0.959;0.947;0.959;0.946;0.92;0.937;0.935;0.967;0.894;0.788;0.909;0.87 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.88;18.73;18.46;22.18;16.25;16.62;14.15;17.43;17.58;16.41;17.84;18.09;19.19;18.2;18.56;15.67;18.88;18.28;19.45;19.49;21.5;22.57;23.01;13.61;13.04;13.25;13.95;11.6;14.26;16.02;16.54;15.66;16.08;15.9;12.23;12.72;14.82;15.11;14.47;14.3;15.34;13.67;16.56;20.23;21.26;28.18;31.29;13.96;13.89;14.22;14.16;13.17;13.98;13.98;14.03;12.4;11.91;12.55;13.19;13.04;12.25;12.95;16.36;21.66;23.4;22.71;21.33;24.22;25.44;25.92;28.81;27.09;28.75;29.47;27.59;29.77;31.25;33.41;34.91;35.92;34.19;35.86;25.6;26.27;26.73;24.94;26.55;28.12;29.62;29.16;29.84;31.41;32.69;35.37;23.57;24.96;24.46;23.83;26.57;28.67;29.44;29.66;18.5;17.12;16.7;16.67;17.2;15.24;16.23;16.0;14.08;14.25;15.41;17.41;12.51;13.87;13.16;13.54;12.72;13.78;13.26;17.24;18.54;19.69;17.9;18.55;20.63;22.09;22.87;24.28;18.31;17.8;16.72;16.64;17.61;16.28;18.34;18.44;16.91;16.31;15.58;15.84;18.11;14.86;15.68;15.12;16.14;16.34;15.93;14.75;16.17;17.23;14.44;15.46;15.26;15.76;15.16;15.62;17.48;20.62;21.63;18.47;17.11;15.68;17.44;18.17;21.92;21.05;19.34;14.88;14.45;15.07;15.9;14.67;15.86;12.47;14.06;14.71;14.94;12.06;15.48;16.48;16.95;18.46;18.43;13.89;15.12;15.65;13.16;15.27;14.37;14.49;15.45;16.51;14.44;14.36;15.51;15.39;14.18;15.23;16.23;14.94;17.57;13.78;14.25;13.66;14.71;13.34;13.28;12.3;14.11;14.48;13.46;12.8;13.91;13.45;13.65;14.6;15.93;14.68;16.22;19.87;20.27;20.54;16.95;18.09;18.42;18.3;19.34;23.72;23.23;23.38;23.09;22.61;22.8;23.77;22.66;24.18;24.94;23.38;25.05;25.6;25.87;20.81;20.28;20.21;19.81;18.89;18.45;18.3;19.64;19.1;19.12;19.09;19.02;18.54;19.27;20.24;21.02;17.02;18.26;16.95;23.79;22.98;23.32;24.84;22.56;22.69;20.81;22.34;23.98;25.24;25.99;22.81;23.48;23.58;22.72;26.48;29.61;29.74;29.66;30.72;35.63;41.1;45.05;47.9;49.33;48.21;30.15;31.67;31.68;32.41;33.32;36.72;36.98;37.59;31.74;32.97;34.93;32.94;31.8;31.22;30.09;30.57;28.96;29.92;30.48;28.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;10;9;9;9;12;13;9;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;9;12;13;8;8;9;12;9;13 12;11;11;4;9;8;8;8;11;12;8;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;8;11;12;7;7;8;11;8;12 12;11;11;4;9;8;8;8;11;12;8;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;8;11;12;7;7;8;11;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1VF1_A:TYR.9-.;1VF1_A:PHE.10-.;1VF1_A:ARG.13-.;1VF1_A:GLY.14-.;1VF1_A:LYS.15-.;1VF1_A:MET.16-.;1VF1_A:ILE.19-.;1VF1_A:LEU.35-.;1VF1_A:ARG.38-.;1VF1_A:TYR.41-.;1VF1_A:LEU.45-.;1VF1_A:LEU.50-.;1VF1_A:PHE.52-.;1VF1_A:GLN.53-.;1VF1_A:GLN.54-.;1VF1_A:VAL.55-.;1VF1_A:PRO.56-.;1VF1_A:MET.57-.;1VF1_A:LEU.65-.;1VF1_A:VAL.66-.;1VF1_A:GLN.67-.;1VF1_A:THR.68-.;1VF1_A:ARG.69-.;1VF1_A:ALA.70-.;1VF1_A:ILE.71-.;1VF1_A:ASP.100-.;1VF1_A:LEU.107-.;1VF1_A:PHE.111-.;1VF1_A:TYR.212-.;1VF1_A:VAL.216-.;1VF1_A:VAL.219-.;1VF1_A:LEU.220-.;1VF1_A:ARG.221-.;1VF1_A:MET.222-.;1VF1_A:TYR.223-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 17.17;18.36;17.57;17.58;18.28;19.4;19.27;21.27;19.37;22.51;23.63;23.69;22.58;24.39;32.98;23.14;23.36;23.27;22.41;21.02 17.170000076293945;18.35999870300293;17.56999969482422;17.579999923706055;18.280000686645508;19.399999618530273;19.270000457763672;21.270000457763672;19.369998931884766;22.510000228881836;23.630001068115234;23.690000534057617;22.579999923706055;24.389999389648438;32.980003356933594;23.14000129699707;23.35999870300293;23.270000457763672;22.40999984741211;21.020000457763672 16.559999465942383;16.600000381469727;16.295000076293945;15.91499948501587;16.255000114440918;17.200000762939453;17.489999771118164;17.899999618530273;18.459999084472656;18.324999809265137;19.369998931884766;20.405000686645508;19.369998931884766;18.949999809265137;18.58500099182129;22.460000038146973;23.010000228881836;22.869998931884766;23.41999912261963;22.510000228881836 False 20.0 20.0 0.0 0.154249906539917 0.1628482341766357 1.77 0.22 0.19 4.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.56 2.65 2152.0 1.369648010006849 22.47223524001452 20.14000129699707 1.77 1.77 2.03 1VF1 True 0.03 False True 1VF1_GSH_B 1vf1 2004-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.77 1vf1__1__1.A_2.A__2.B 1vf1 1 artifact 21 12 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 2.B A 2 1vf1__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 23.6038;-4.9182500000000005;-3.6173499999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 12 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_223_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_223_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.A;2.A A;A 1;1 229;229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P26697 1.C;2.C A;A 3;3 1.A_131_128;1.A_101_98;2.A_223_220;2.A_67_64;2.A_54_51;2.A_15_12;2.A_55_52;2.A_68_65 1.A_97_94;1.A_101_98;1.A_127_124;1.A_131_128;2.A_9_6;2.A_10_7;2.A_15_12;2.A_41_38;2.A_52_49;2.A_53_50;2.A_54_51;2.A_55_52;2.A_56_53;2.A_66_63;2.A_67_64;2.A_68_65;2.A_69_66;2.A_212_209;2.A_220_217;2.A_222_219;2.A_223_220 15.0 0.68 12.0 0.96 15.0 ['C2,CA2,N2'] ['3342'] ['111.16'] ['2.72'] ['0.01'] ['-2.03'] ['105.63'] Pass GSH -211017 18 5AIX__F__GSH 0.962 0.093 25.43 1.0 20.0 1.0 B 1200.0 F 3.0 . True 0.136;0.086;0.073;0.168;0.112;0.125;0.146;0.108;0.123;0.075;0.135;0.117;0.129;0.12;0.13;0.147;0.115;0.083;0.097;0.103;0.109;0.089;0.103;0.125;0.129;0.089;0.147;0.115;0.1;0.07;0.109;0.093;0.13;0.067;0.138;0.114;0.095;0.125;0.033;0.1 0.37;-0.708;-0.86;0.796;-0.312;-0.114;0.531;-0.205;0.056;-0.872;0.332;-0.449;0.24;-0.166;0.039;0.058;0.018;-0.616;-0.889;-0.326;-0.393;-0.647;-0.207;-0.505;0.018;-0.511;0.387;-0.152;-0.639;-0.891;-0.393;-0.429;0.039;-0.997;0.272;-0.005;-0.392;0.154;nan;nan 0.909;0.951;0.982;0.924;0.936;0.922;0.923;0.896;0.907;0.968;0.88;0.918;0.926;0.91;0.917;0.854;0.93;0.928;0.964;0.932;0.913;0.935;0.946;0.949;0.902;0.932;0.934;0.95;0.948;0.957;0.935;0.966;0.891;0.958;0.927;0.927;0.933;0.911;0.983;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.55;25.67;25.59;26.21;25.36;21.21;22.28;22.0;22.16;22.44;24.52;28.57;27.91;21.51;20.74;20.82;20.89;20.05;20.35;17.94;20.93;20.73;20.39;21.78;20.93;22.76;23.01;17.57;20.38;21.52;22.08;22.01;20.97;18.63;18.46;14.76;22.83;24.12;24.86;25.44;23.4;25.11;23.93;24.13;26.07;27.32;28.01;28.43;27.76;28.31;29.48;30.82;29.49;31.17;31.29;28.09;27.54;27.29;26.34;27.28;27.98;28.09;28.26;27.74;26.73;28.45;29.85;26.59;26.14;26.1;25.28;26.52;24.52;24.53;24.94;25.09;25.63;25.99;25.06;25.49;24.72;23.91;24.82;26.79;28.68;27.62;24.49;23.07;23.39;23.03;23.18;23.97;24.66;25.4;23.43;24.96;27.45;31.77;33.76;32.95;35.45;25.57;27.55;27.56;28.3;27.12;31.16;31.68;32.64;33.01;31.63;31.54;31.15;29.54;32.98;33.22;33.51;33.95;32.83;32.92;32.28;33.33;36.83;36.71;36.37;36.87;36.34;37.03;38.52;39.6;37.76;30.05;29.36;29.69;30.1;28.66;25.5;25.78;24.88;23.53;24.2;24.9;23.27;25.86;23.77;30.18;29.84;30.38;28.83;30.48;30.77;29.99;27.9;27.35;28.41;29.0;26.21;23.99;17.0;17.98;13.85;29.24;30.41;31.25;32.2;30.35;30.46;31.01;30.26;29.92;29.88;30.06;30.13;28.51;29.22;27.73;27.15;26.78;26.22;26.49;23.76;24.23;20.67;22.79;22.2;22.55;26.58;25.17;24.54;23.81;24.26;23.52;23.89;24.41;23.29;23.36;27.59;29.36;29.39;23.26;24.2;24.37;25.64;23.86;24.03;25.28;24.75;24.3;24.58;25.08;24.71;24.31;23.81;23.4;25.53;27.08;27.7;27.53;26.63;26.48;28.19;26.97;30.93;29.21;28.08;27.82;29.27;28.1;25.0;25.5;24.88;25.42;26.76;25.31;24.56;25.27;24.99;24.88;22.81;18.36;24.82;24.21;24.24;24.5;24.55;24.83;24.03;23.44;22.53;22.62;22.13;21.96;18.72;16.96;16.66;22.97;22.48;22.93;22.4;22.78;23.14;23.24;24.86;26.33;22.03;19.3;22.09;14.53;19.32;18.72;19.12;19.75;17.99;17.64;20.62;15.47;22.2;24.13;24.46;24.82;24.07;27.17;23.0;22.84;24.02;24.99;22.94;20.04;20.86;18.25;16.63;20.34;17.62;20.44;18.29;18.93;25.55;26.69;28.1;28.33;26.2;23.46;23.46;23.95;23.9;23.16;23.95;24.69;23.05;24.29;24.77;24.74;25.91;27.62;21.89;25.37;17.6;14.5;12.38;14.54;13.44;15.77;15.86;15.52;13.7;15.11;13.73;16.05;16.12;14.5;16.02;17.98;17.79;21.36;21.21;22.21;21.4;23.71;25.79;20.4;28.94;29.91 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;9;12;13;12;9;5;12;6;9;9;10;15;8;10;7;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;28 5;8;7;8;8;8;11;12;11;8;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 5;8;7;8;8;8;11;12;11;8;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIX_A:ALA.90-.;5AIX_A:ASP.93-.;5AIX_A:THR.94-.;5AIX_A:LEU.95-.;5AIX_A:ASP.96-.;5AIX_A:ASP.97-.;5AIX_A:PHE.98-.;5AIX_B:TYR.8-.;5AIX_B:PHE.9-.;5AIX_B:MET.11-.;5AIX_B:GLY.13-.;5AIX_B:ARG.14-.;5AIX_B:ALA.15-.;5AIX_B:ILE.17-.;5AIX_B:ILE.18-.;5AIX_B:GLN.36-.;5AIX_B:TRP.39-.;5AIX_B:PRO.40-.;5AIX_B:LYS.43-.;5AIX_B:SER.44-.;5AIX_B:LEU.46-.;5AIX_B:PHE.48-.;5AIX_B:GLY.49-.;5AIX_B:LYS.50-.;5AIX_B:ILE.51-.;5AIX_B:PRO.52-.;5AIX_B:ILE.53-.;5AIX_B:HIS.62-.;5AIX_B:GLN.63-.;5AIX_B:SER.64-.;5AIX_B:LEU.65-.;5AIX_B:ALA.66-.;5AIX_B:ILE.67-.;5AIX_B:ASP.96-.;5AIX_B:SER.100-.;5AIX_B:TRP.104-.;5AIX_B:ALA.105-.;5AIX_B:TYR.152-.;5AIX_E:MG..-.;5AIX_G:KRX..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 17.19;22.0;21.04;21.97;22.3;21.99;25.97;26.69;29.85;23.8;25.69;27.51;29.0;23.37;24.37;27.96;27.83;29.5;31.26;29.33 17.190000534057617;22.0;21.040000915527344;21.969999313354492;22.299999237060547;21.989999771118164;25.969999313354492;26.690000534057617;29.849998474121094;23.799999237060547;25.690000534057617;27.510000228881836;29.0;23.369998931884766;24.369998931884766;27.959999084472656;27.829999923706055;29.5;31.260000228881836;29.329999923706055 23.980000495910645;24.21000099182129;24.21000099182129;24.40999984741211;24.200000762939453;24.130001068115234;24.540000915527344;24.304999351501465;24.200000762939453;24.304999351501465;24.369998931884766;24.52500057220459;24.730000495910645;24.52500057220459;24.200000762939453;24.530000686645508;24.75;24.8799991607666;25.5;24.899999618530273 False 20.0 20.0 0.0 0.2599241733551025 1.4035086631774902 2.1 0.34 0.26 12.53 1.66 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.81 3.03 6749.0 2.271958802488679 33.150712751674554 32.02000045776367 2.1 2.1 1.50 5AIX True 0.08 False False 5AIX_GSH_F 5aix 2015-02-18 dimeric X-RAY DIFFRACTION TRANSFERASE 2.1 5aix__1__1.A_1.B__1.F_1.G 5aix 1 holo 41 19 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F;1.G B;B 3;4 5aix__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 19.48555;3.7514499999999997;-8.685849999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.G;1.L;1.K B;B;A 4;5;5 1.B_65_63;1.B_51_49;1.B_43_41;1.B_50_48;1.B_63_61;1.B_64_62;1.B_14_12;1.A_97_95 1.A_93_91;1.A_94_92;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_104_102;1.B_105_103 15.0 3.79 12.0 1.57 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['26.04', '24.43'] ['7.71', '6.68'] ['0.90', '0.23'] ['0.59', '0.92'] ['147.90', '-30.04'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.95', '9.49'] ['1.41', '1.42'] ['CG1,CB1,CA1', 'OE1,CD1,CG1', 'C2,CA2,N2', 'C3,CA3,N3'] ['29', '2669', '3342', '54'] ['113.84', '122.02', '111.16', '110.43'] ['2.33', '1.83', '2.72', '1.93'] ['2.89', '0.13', '0.03', '1.84'] ['-3.00', '-2.69', '2.20', '-2.36'] ['106.85', '117.09', '117.14', '105.87'] Fail GSH -211019 20 5AIX__H__GSH 0.948 0.112 20.3 1.0 20.0 1.0 C 1200.0 H 3.0 . True 0.13;0.127;0.092;0.138;0.096;0.089;0.103;0.098;0.128;0.086;0.122;0.169;0.129;0.149;0.168;0.096;0.141;0.157;0.127;0.082;0.139;0.105;0.131;0.12;0.111;0.107;0.123;0.103;0.076;0.115;0.117;0.116;0.074;0.102;0.117;0.091;0.078;0.112;0.11;0.086 0.194;0.197;-0.585;0.284;-0.759;-0.444;-0.656;-0.336;-0.002;-0.863;-0.313;1.254;0.189;-0.177;0.796;-0.502;0.433;-0.067;-0.023;-0.634;0.223;-0.32;-0.18;-0.036;-0.353;-0.169;-0.105;-0.449;-0.788;0.018;0.017;-0.036;-0.783;-0.464;-0.046;-0.632;-0.83;-0.171;nan;nan 0.918;0.93;0.955;0.918;0.947;0.973;0.959;0.956;0.938;0.957;0.878;0.805;0.885;0.91;0.891;0.949;0.934;0.886;0.956;0.972;0.927;0.952;0.936;0.972;0.952;0.948;0.928;0.941;0.966;0.95;0.934;0.948;0.988;0.956;0.939;0.972;0.954;0.946;0.913;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.35;23.16;22.16;21.58;23.78;24.77;22.61;21.77;20.74;21.14;20.77;20.13;20.93;17.04;21.93;16.98;20.58;16.1;14.99;21.72;21.69;22.51;23.47;21.4;20.17;19.05;15.24;20.32;20.93;19.82;21.41;20.81;20.02;19.55;20.82;24.0;30.51;29.23;19.85;18.45;17.51;16.7;18.92;17.72;17.4;14.83;16.75;14.73;14.18;16.1;15.44;14.68;16.27;14.34;13.18;13.12;10.09;12.68;11.24;13.48;18.52;24.31;25.15;27.64;13.16;14.0;14.01;16.32;14.89;14.22;14.81;16.21;17.46;13.88;14.94;11.96;7.5;17.11;18.01;19.5;21.01;17.05;17.56;16.5;16.07;36.01;37.05;37.88;37.18;36.66;36.48;36.58;37.3;35.11;45.46;45.59;45.28;45.24;45.78;44.97;44.82;43.73;43.37;43.55;43.94;43.84;43.37;43.12;45.02;44.71;44.34;44.07;44.86;45.1;45.12;39.95;39.41;39.12;38.94;39.43;39.47;37.39;38.02;37.85;33.2;31.45;30.31;30.24;30.73;31.63;30.45;29.44;27.57;25.78;25.88;25.7;25.06;22.49;19.33;17.56;17.28;16.36;16.44;25.88;24.91;24.42;25.45;23.06;21.14;19.98;18.21;21.18;23.28;25.49;27.67;26.24;18.71;18.61;18.43;18.65;19.12;20.98;18.77;21.62;17.7;17.76;18.37;18.23;17.81;17.1;17.16;17.98;18.52;19.64;20.02;18.83;17.36;19.37;20.84;20.28;17.79;17.53;16.55;17.81;19.35;17.25;18.01;22.48;22.86;15.06;14.85;14.87;15.69;13.46;11.86;10.04;12.69;11.08;15.35;14.51;15.03;13.87;15.71;17.12;14.74;15.84;15.54;15.82;15.11;16.26;11.73;15.23;15.87;15.77;16.32;15.47;15.84;16.9;17.06;18.55;19.57;16.44;16.1;16.82;10.16;17.22;17.01;18.13;16.84;16.75;17.7;20.95;17.89;20.86;21.4;21.75;21.6;21.14;19.81;23.37;22.69;22.49;22.46;22.85;18.7;19.71;18.26;18.7;17.22;15.53;15.37;13.59;17.02;23.21;24.0;25.31;25.54;23.22;20.77;21.55;21.41;21.83;21.45;20.91;18.74;21.23;15.59;17.02;13.42;17.61;12.25;11.91;11.79;12.95;12.39;11.29;13.41;14.51;15.31;12.5;13.64;11.49;16.56;15.9;17.82;18.69;20.11;18.57;19.11;16.6;18.18;18.41;19.25;18.44;17.62;17.68;17.51;16.75;18.39;19.07;20.19;20.1;18.09;16.4;13.18;12.61;21.08;22.63;23.7;23.14;23.34;24.93;23.97;24.11;27.37;25.97;26.36;28.72;25.09;25.74;26.36;26.22;23.81;23.53;23.21;24.33;25.93;25.69;27.06;27.22;24.07;29.09;26.86;29.87;31.03;32.61;35.09;36.34;34.71;33.19;37.19;40.29;38.53;39.28;41.19;29.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;28;1 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;28;1 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;28;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIX_C:THR.7-.;5AIX_C:TYR.8-.;5AIX_C:PHE.9-.;5AIX_C:MET.11-.;5AIX_C:ARG.12-.;5AIX_C:GLY.13-.;5AIX_C:ARG.14-.;5AIX_C:ALA.15-.;5AIX_C:ILE.17-.;5AIX_C:ILE.18-.;5AIX_C:GLN.36-.;5AIX_C:TRP.39-.;5AIX_C:PRO.40-.;5AIX_C:LYS.43-.;5AIX_C:LEU.46-.;5AIX_C:PHE.48-.;5AIX_C:GLY.49-.;5AIX_C:LYS.50-.;5AIX_C:ILE.51-.;5AIX_C:PRO.52-.;5AIX_C:ILE.53-.;5AIX_C:HIS.62-.;5AIX_C:GLN.63-.;5AIX_C:SER.64-.;5AIX_C:LEU.65-.;5AIX_C:ALA.66-.;5AIX_C:ILE.67-.;5AIX_C:ASP.96-.;5AIX_C:SER.100-.;5AIX_C:TRP.104-.;5AIX_C:ALA.105-.;5AIX_C:TYR.152-.;5AIX_D:ALA.90-.;5AIX_D:ASP.93-.;5AIX_D:THR.94-.;5AIX_D:ASP.96-.;5AIX_D:ASP.97-.;5AIX_D:PHE.98-.;5AIX_I:KRX..-.;5AIX_J:MG..-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 13.36;14.4;14.23;13.77;16.55;17.22;16.84;19.61;19.5;18.99;22.68;22.58;23.03;23.29;23.35;22.33;24.39;26.46;25.4;28.12 13.360000610351562;14.399999618530273;14.229999542236328;13.769999504089355;16.549999237060547;17.220001220703125;16.84000015258789;19.610000610351562;19.5;18.989999771118164;22.68000030517578;22.579999923706055;23.030000686645508;23.290000915527344;23.349998474121094;22.329999923706055;24.389999389648438;26.459999084472656;25.399999618530273;28.1200008392334 17.140000343322754;17.530000686645508;17.070000648498535;16.600000381469727;17.040000915527344;17.854999542236328;17.989999771118164;18.610000610351562;19.760000228881836;20.074999809265137;21.40000057220459;23.220001220703125;22.329999923706055;21.510000228881836;20.93000030517578;24.389999389648438;25.399999618530273;25.489999771118164;31.414999961853027;25.424999237060547 False 20.0 20.0 0.0 0.2462697029113769 1.4035086631774902 2.1 0.34 0.26 12.53 1.66 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.81 3.03 6749.0 2.271958802488679 33.150712751674554 32.02000045776367 2.1 2.1 1.50 5AIX True 0.08 False False 5AIX_GSH_H 5aix 2015-02-18 dimeric X-RAY DIFFRACTION TRANSFERASE 2.1 5aix__2__1.C_1.D__1.H_1.I 5aix 2 holo 40 19 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.I C;C 3;4 5aix__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 48.7767;29.08535;28.8131 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 12 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_50_type:hydrophobic_contacts;1.C_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.I;1.M;1.N C;C;D 4;5;5 1.C_64_62;1.C_50_48;1.C_63_61;1.C_14_12;1.C_51_49;1.C_43_41;1.C_65_63;1.D_97_95 1.C_8_6;1.C_9_7;1.C_11_9;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.C_100_98;1.C_152_150;1.D_93_91;1.D_97_95 15.0 3.53 12.0 1.18 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['21.96', '72.99'] ['12.75', '31.25'] ['4.21', '14.70'] ['3.42', '0.00'] ['-84.72', '150.51'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', 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0.0199999999999999 False True 8AI8_GSH_C 8ai8 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai8__1__1.A_1.B__1.C 8ai8 1 artifact 22 24 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.C A 2 8ai8__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.568800000000003;39.5227;73.5044 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 22 24 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_11_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_99_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.E;1.F A;B 3;3 1.B_112_111;1.B_116_115;1.B_98_97;1.B_99_98;1.A_64_63;1.A_66_65;1.A_52_51;1.A_51_50;1.A_38_37;1.A_97_96;1.A_65_64;1.A_11_10 1.A_9_8;1.A_10_9;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97;1.B_99_98;1.B_112_111;1.B_113_112;1.B_116_115 3.0 0.74 18.0 0.67 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['105.86', '48.93'] ['18.02', '21.25'] ['0.40', '0.12'] ['2.56', '4.51'] ['-173.16', '139.37'] Pass GSH -211039 40 8AI8__D__GSH__A 0.946 0.082 29.18 1.0 21.0 1.0 B 201.0 D 2.0 . A True 0.099;0.103;0.101;0.08;0.058;0.059;0.062;0.108;0.081;0.153;0.08;0.07;0.092;0.07;0.087;0.184;0.46;0.076;0.097;0.069;0.126;0.129;0.09;0.079;0.065;0.056;0.058;0.06;0.104;0.127;0.074;0.064;0.082;0.116;0.114;0.081;0.059;0.08;0.064;0.09;0.138;0.057;0.064;0.092 -0.246;0.149;0.3;-0.212;-0.766;-0.715;-0.648;0.28;-0.355;0.357;-0.697;-0.762;0.089;-0.381;-0.054;1.839;5.801;-0.388;-0.313;-0.459;0.77;0.85;-0.104;-0.479;-0.479;-0.746;-0.962;-0.778;0.055;1.028;-0.303;-1.036;-0.313;0.457;0.554;-0.153;-1.006;-0.312;-0.498;0.014;1.091;-0.784;-0.619;-0.139 0.983;0.971;0.968;0.962;0.965;0.967;0.978;0.939;0.946;0.964;0.946;0.96;0.954;0.988;0.894;0.918;0.755;0.889;0.929;0.965;0.982;0.985;0.934;0.935;0.964;0.977;0.976;0.974;0.98;0.982;0.973;0.979;0.968;0.986;0.986;0.98;0.988;0.983;0.979;0.985;0.979;0.97;0.965;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.54;22.2;21.36;21.84;22.76;23.44;24.0;24.09;23.29;22.28;22.87;22.64;23.27;23.87;26.91;26.44;28.69;22.25;21.91;21.46;21.78;22.31;23.36;24.64;24.53;25.28;25.68;25.28;21.65;22.88;23.61;24.12;23.52;23.64;23.99;24.94;26.81;23.79;25.59;28.04;23.47;23.34;23.51;24.35;25.04;23.84;25.99;22.94;23.11;23.13;23.96;24.6;24.73;25.34;22.55;23.47;25.89;27.13;23.23;25.24;26.61;25.94;29.01;29.96;31.3;32.37;30.85;34.22;34.57;35.43;38.84;38.54;36.61;37.68;41.45;47.38;53.99;59.19;62.74;33.83;32.04;30.23;29.68;33.78;38.32;48.0;50.72;50.37;25.77;25.55;24.75;24.36;27.34;30.37;32.3;34.91;36.92;34.45;36.18;20.96;21.76;22.73;23.15;21.84;23.28;24.64;24.76;25.91;25.76;27.34;29.45;22.65;24.23;26.14;26.77;27.42;30.78;35.3;35.26;30.42;38.56;40.73;42.56;42.94;41.36;41.46;38.86;44.2;45.72;44.79;46.68;49.79;56.33;63.69;66.17;64.98;41.64;38.55;35.68;35.31;38.17;37.25;32.9;32.19;30.29;30.01;33.66;38.37;43.32;46.95;49.39;49.09;48.63;28.2;27.02;25.12;24.77;27.6;23.82;24.08;23.03;23.14;26.06;28.66;27.07;31.12;22.0;21.69;21.98;22.89;22.2;22.13;22.87;23.33;25.02;24.75;25.46;25.83;24.25;23.89;24.59;26.85;27.73;29.69;29.4;28.41;31.12;31.88;31.21;28.16;27.27;26.47;27.62;23.48;23.85;25.24;25.34;24.17;25.35;25.46;26.1;25.95;26.51;25.4;26.35;28.0;28.75;26.66;28.69;29.54;31.6;33.26;33.37;30.24;26.17;25.42;25.58;25.09;24.62;23.89;24.37;23.65;24.79;23.83;24.81;24.67;22.93;22.67;23.19;22.62;22.52;23.66;24.22;22.18;22.32;23.05;24.07;24.89;23.16;23.22;23.86;23.45;23.8;24.53;24.04;24.28;24.8;25.35;26.89;23.54;23.32;22.75;22.46;25.89;31.73;35.28;38.14;38.54;21.86;22.3;22.68;23.25;23.12;23.75;23.94;22.31;22.07;21.63;21.67;23.67;24.18;22.57;21.19;21.61;21.67;22.0;22.01;20.79;21.22;21.75;21.57;21.15;21.9;22.92;22.16;23.29;22.94;23.37;24.03;23.77;24.15;21.47;20.76;20.79;20.7;21.08;22.84;25.16;24.69;25.56;20.56;20.92;21.29;21.34;22.26;22.86;21.32;21.89;22.3;22.19;21.65;21.9;22.27;22.41;22.64;21.54;22.02;22.95;23.62;21.99;22.17;22.35;23.28;22.18;22.73;24.08;25.28;22.77;24.54;25.74;23.26;22.88;22.87;24.02;24.01;22.92;24.21;25.8;25.82;26.29;26.29;26.97;28.28;27.71;29.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;13;5;6;8;10;7;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;6;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;6;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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8AI8_A:GLN.91-.;8AI8_A:LEU.94-.;8AI8_A:PHE.95-.;8AI8_A:ALA.96-.;8AI8_A:ASN.97-.;8AI8_A:SER.98-.;8AI8_A:THR.99-.;8AI8_A:LEU.100-.;8AI8_A:ASN.102-.;8AI8_A:LYS.112-.;8AI8_A:GLU.113-.;8AI8_A:ARG.116-.;8AI8_B:TYR.5-.;8AI8_B:GLY.6-.;8AI8_B:ALA.7-.;8AI8_B:PRO.8-.;8AI8_B:GLN.9-.;8AI8_B:SER.10-.;8AI8_B:ARG.11-.;8AI8_B:ALA.12-.;8AI8_B:ILE.14-.;8AI8_B:ILE.15-.;8AI8_B:VAL.31-.;8AI8_B:LEU.33-.;8AI8_B:GLY.36-.;8AI8_B:HIS.38-.;8AI8_B:ARG.39-.;8AI8_B:TYR.43-.;8AI8_B:ASN.47-.;8AI8_B:PHE.49-.;8AI8_B:GLY.50-.;8AI8_B:LYS.51-.;8AI8_B:VAL.52-.;8AI8_B:PRO.53-.;8AI8_B:ALA.54-.;8AI8_B:TRP.63-.;8AI8_B:GLU.64-.;8AI8_B:SER.65-.;8AI8_B:GLY.66-.;8AI8_B:ALA.67-.;8AI8_B:ILE.68-.;8AI8_B:ASN.97-.;8AI8_B:SER.98-.;8AI8_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 23.12;24.15;24.35;24.65;23.35;25.6;26.79;29.13;30.21;28.78;29.85;28.99;26.67;32.5;34.82;30.79;32.35;35.2;36.61;36.02 23.1200008392334;24.149999618530273;24.349998474121094;24.649999618530273;23.349998474121094;25.600000381469727;26.790000915527344;29.130001068115234;30.21000099182129;28.780000686645508;29.849998474121094;28.989999771118164;26.670000076293945;32.5;34.81999969482422;30.790000915527344;32.349998474121094;35.20000076293945;36.6099967956543;36.02000045776367 24.349998474121094;23.84000015258789;23.97499942779541;24.18000030517578;23.540000915527344;24.645000457763672;25.344999313354492;27.71000099182129;29.849998474121094;28.989999771118164;30.355000495910645;28.95500087738037;26.024999618530273;30.355000495910645;31.73000144958496;30.315000534057617;29.809999465942383;30.225001335144043;31.73000144958496;30.579999923706055 False 20.0 20.0 0.0 0.2113912105560302 0.8672256469726562 1.7 0.22 0.2 0.49 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 9.02 3469.0 0.6698786271018387 34.403167090346145 30.2400016784668 1.7 1.7 1.8 8AI8 True 0.0199999999999999 False True 8AI8_GSH_D 8ai8 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai8__1__1.A_1.B__1.D 8ai8 1 artifact 24 22 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.D B 2 8ai8__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.6484;53.0669;55.670600000000015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 22 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_11_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.E;1.F A;B 3;3 1.B_11_10;1.B_65_64;1.B_52_51;1.B_66_65;1.B_38_37;1.B_51_50;1.B_64_63;1.A_116_115;1.A_98_97;1.A_112_111 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.65 18.0 0.74 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.13'] ['19.29'] ['0.21'] ['4.39'] ['134.75'] Pass GSH -211040 41 8AI8__D__GSH__B 0.946 0.082 29.18 1.0 21.0 1.0 B 201.0 D 2.0 . B False 0.099;0.103;0.101;0.08;0.058;0.059;0.062;0.108;0.081;0.153;0.08;0.07;0.092;0.07;0.087;0.184;0.46;0.076;0.097;0.069;0.126;0.129;0.09;0.079;0.065;0.056;0.058;0.06;0.104;0.127;0.074;0.064;0.082;0.116;0.114;0.081;0.059;0.08;0.064;0.09;0.138;0.057;0.064;0.092 -0.246;0.149;0.3;-0.212;-0.766;-0.715;-0.648;0.28;-0.355;0.357;-0.697;-0.762;0.089;-0.381;-0.054;1.839;5.801;-0.388;-0.313;-0.459;0.77;0.85;-0.104;-0.479;-0.479;-0.746;-0.962;-0.778;0.055;1.028;-0.303;-1.036;-0.313;0.457;0.554;-0.153;-1.006;-0.312;-0.498;0.014;1.091;-0.784;-0.619;-0.139 0.983;0.971;0.968;0.962;0.965;0.967;0.978;0.939;0.946;0.964;0.946;0.96;0.954;0.988;0.894;0.918;0.755;0.889;0.929;0.965;0.982;0.985;0.934;0.935;0.964;0.977;0.976;0.974;0.98;0.982;0.973;0.979;0.968;0.986;0.986;0.98;0.988;0.983;0.979;0.985;0.979;0.97;0.965;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.54;22.2;21.36;21.84;22.76;23.44;24.0;24.09;23.29;22.28;22.87;22.64;23.27;23.87;26.91;26.44;28.69;22.25;21.91;21.46;21.78;22.31;23.36;24.64;24.53;25.28;25.68;25.28;21.65;22.88;23.61;24.12;23.52;23.64;23.99;24.94;26.81;23.79;25.59;28.04;23.47;23.34;23.51;24.35;25.04;23.84;25.99;22.94;23.11;23.13;23.96;24.6;24.73;25.34;22.55;23.47;25.89;27.13;23.23;25.24;26.61;25.94;29.01;29.96;31.3;32.37;30.85;34.22;34.57;35.43;38.84;38.54;36.61;37.68;41.45;47.38;53.99;59.19;62.74;33.83;32.04;30.23;29.68;33.78;38.32;48.0;50.72;50.37;25.77;25.55;24.75;24.36;27.34;30.37;32.3;34.91;36.92;34.45;36.18;20.96;21.76;22.73;23.15;21.84;23.28;24.64;24.76;25.91;25.76;27.34;29.45;22.65;24.23;26.14;26.77;27.42;30.78;35.3;35.26;30.42;38.56;40.73;42.56;42.94;41.36;41.46;38.86;44.2;45.72;44.79;46.68;49.79;56.33;63.69;66.17;64.98;41.64;38.55;35.68;35.31;38.17;37.25;32.9;32.19;30.29;30.01;33.66;38.37;43.32;46.95;49.39;49.09;48.63;28.2;27.02;25.12;24.77;27.6;23.82;24.08;23.03;23.14;26.06;28.66;27.07;31.12;22.0;21.69;21.98;22.89;22.2;22.13;22.87;23.33;25.02;24.75;25.46;25.83;24.25;23.89;24.59;26.85;27.73;29.69;29.4;28.41;31.12;31.88;31.21;28.16;27.27;26.47;27.62;23.48;23.85;25.24;25.34;24.17;25.35;25.46;26.1;25.95;26.51;25.4;26.35;28.0;28.75;26.66;28.69;29.54;31.6;33.26;33.37;30.24;26.17;25.42;25.58;25.09;24.62;23.89;24.37;23.65;24.79;23.83;24.81;24.67;22.93;22.67;23.19;22.62;22.52;23.66;24.22;22.18;22.32;23.05;24.07;24.89;23.16;23.22;23.86;23.45;23.8;24.53;24.04;24.28;24.8;25.35;26.89;23.54;23.32;22.75;22.46;25.89;31.73;35.28;38.14;38.54;21.86;22.3;22.68;23.25;23.12;23.75;23.94;22.31;22.07;21.63;21.67;23.67;24.18;22.57;21.19;21.61;21.67;22.0;22.01;20.79;21.22;21.75;21.57;21.15;21.9;22.92;22.16;23.29;22.94;23.37;24.03;23.77;24.15;21.47;20.76;20.79;20.7;21.08;22.84;25.16;24.69;25.56;20.56;20.92;21.29;21.34;22.26;22.86;21.32;21.89;22.3;22.19;21.65;21.9;22.27;22.41;22.64;21.54;22.02;22.95;23.62;21.99;22.17;22.35;23.28;22.18;22.73;24.08;25.28;22.77;24.54;25.74;23.26;22.88;22.87;24.02;24.01;22.92;24.21;25.8;25.82;26.29;26.29;26.97;28.28;27.71;29.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;13;5;6;8;10;7;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;6;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;6;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AI8_A:GLN.91-.;8AI8_A:LEU.94-.;8AI8_A:PHE.95-.;8AI8_A:ALA.96-.;8AI8_A:ASN.97-.;8AI8_A:SER.98-.;8AI8_A:THR.99-.;8AI8_A:LEU.100-.;8AI8_A:ASN.102-.;8AI8_A:LYS.112-.;8AI8_A:GLU.113-.;8AI8_A:ARG.116-.;8AI8_B:TYR.5-.;8AI8_B:GLY.6-.;8AI8_B:ALA.7-.;8AI8_B:PRO.8-.;8AI8_B:GLN.9-.;8AI8_B:SER.10-.;8AI8_B:ARG.11-.;8AI8_B:ALA.12-.;8AI8_B:ILE.14-.;8AI8_B:ILE.15-.;8AI8_B:VAL.31-.;8AI8_B:LEU.33-.;8AI8_B:GLY.36-.;8AI8_B:HIS.38-.;8AI8_B:ARG.39-.;8AI8_B:TYR.43-.;8AI8_B:ASN.47-.;8AI8_B:PHE.49-.;8AI8_B:GLY.50-.;8AI8_B:LYS.51-.;8AI8_B:VAL.52-.;8AI8_B:PRO.53-.;8AI8_B:ALA.54-.;8AI8_B:TRP.63-.;8AI8_B:GLU.64-.;8AI8_B:SER.65-.;8AI8_B:GLY.66-.;8AI8_B:ALA.67-.;8AI8_B:ILE.68-.;8AI8_B:ASN.97-.;8AI8_B:SER.98-.;8AI8_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 23.12;24.15;24.35;24.65;23.35;25.6;26.79;29.13;30.21;28.78;29.85;28.99;26.67;32.5;33.67;30.79;32.35;35.2;36.61;36.02 23.1200008392334;24.149999618530273;24.349998474121094;24.649999618530273;23.349998474121094;25.600000381469727;26.790000915527344;29.130001068115234;30.21000099182129;28.780000686645508;29.849998474121094;28.989999771118164;26.670000076293945;32.5;34.81999969482422;30.790000915527344;32.349998474121094;35.20000076293945;36.6099967956543;36.02000045776367 24.349998474121094;23.84000015258789;23.97499942779541;24.18000030517578;23.540000915527344;24.645000457763672;25.344999313354492;27.71000099182129;29.849998474121094;28.989999771118164;30.355000495910645;28.95500087738037;26.024999618530273;30.355000495910645;31.73000144958496;30.315000534057617;29.809999465942383;30.225001335144043;31.73000144958496;30.579999923706055 False 20.0 20.0 0.0 0.2103865146636963 0.8672256469726562 1.7 0.22 0.2 0.49 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 9.02 3469.0 0.6698786271018387 34.403167090346145 30.2400016784668 1.7 1.7 1.8 8AI8 True 0.0199999999999999 False True 8AI8_GSH_D 8ai8 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai8__1__1.A_1.B__1.D 8ai8 1 artifact 24 22 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.D B 2 8ai8__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.6484;53.0669;55.670600000000015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 22 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_11_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.E;1.F A;B 3;3 1.B_11_10;1.B_65_64;1.B_52_51;1.B_66_65;1.B_38_37;1.B_51_50;1.B_64_63;1.A_116_115;1.A_98_97;1.A_112_111 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.64 18.0 0.7 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['105.70', '46.13'] ['17.97', '19.29'] ['0.23', '0.21'] ['2.56', '4.39'] ['-172.99', '134.75'] Pass GSH -211184 185 8AIB__C__GSH__A 0.923 0.12 44.55 1.0 21.0 1.0 A 201.0 C 2.0 . A True 0.097;0.112;0.2;0.443;0.085;0.102;0.104;0.142;0.163;0.086;0.082;0.261;0.056;0.075;0.096;0.081;0.098;0.078;0.109;0.132;0.091;0.1;0.122;0.099;0.166;0.131;0.189;0.204;0.184;0.127;0.1;0.166;0.219;0.128;0.228;0.172;0.2;0.152;0.126;0.15;0.17;0.084;0.212;0.079;0.141 -0.515;-0.329;1.182;4.13;-0.823;-0.507;-0.472;-0.062;0.33;-1.011;-1.177;1.121;-1.178;-1.023;-0.957;-1.016;-0.69;-1.1;-0.321;-0.601;-0.917;-0.521;-0.151;-0.616;-0.054;-0.063;0.971;1.308;0.722;-0.242;-0.575;0.386;1.543;-0.422;1.512;0.674;1.237;0.144;-0.145;0.281;0.444;-0.906;0.467;-1.205;-0.31 0.995;0.918;0.899;0.7;0.941;0.976;0.974;0.983;0.986;0.957;0.97;0.899;0.978;0.968;0.972;0.97;0.978;0.988;0.98;0.986;0.98;0.992;0.982;0.974;0.986;0.978;0.99;0.959;0.984;0.973;0.977;0.966;0.928;0.97;0.976;0.981;0.978;0.97;0.96;0.965;0.976;0.968;0.915;0.957;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.87;38.63;40.42;40.07;42.2;44.99;49.13;49.5;44.49;52.08;54.14;57.12;58.37;54.4;54.39;52.12;57.9;59.43;58.94;60.24;63.52;69.86;77.27;80.37;77.62;56.06;53.35;50.61;51.12;53.4;54.11;47.72;45.62;43.68;43.59;45.34;41.76;40.82;39.03;38.51;41.16;37.36;37.88;37.27;37.61;38.72;39.5;39.19;40.84;36.13;36.36;35.45;35.17;37.02;37.33;37.21;37.81;39.69;39.34;40.68;40.22;39.12;39.25;38.76;44.91;46.34;47.64;47.82;46.27;47.6;48.54;47.76;48.11;48.85;48.42;49.31;51.91;58.11;65.25;69.86;71.58;43.88;42.79;41.82;41.66;39.86;39.49;39.77;39.74;39.49;40.81;42.08;41.58;42.4;42.77;40.08;40.7;42.6;43.45;40.84;42.35;42.93;45.14;45.28;41.64;44.43;38.58;37.95;38.49;39.29;37.25;37.26;37.28;36.98;37.53;37.5;38.36;39.04;36.63;35.05;34.8;34.95;34.82;37.12;38.36;36.64;34.5;34.95;36.45;36.89;33.66;33.27;33.59;33.5;34.2;34.1;33.9;36.97;37.52;37.89;39.19;36.57;35.89;35.22;35.19;36.8;39.8;43.67;46.82;47.95;34.26;34.51;34.18;34.41;35.45;35.94;35.42;33.34;33.31;33.41;34.0;33.99;34.79;33.28;32.5;33.06;32.89;32.37;32.57;31.94;31.89;32.44;32.95;31.37;31.09;31.78;31.02;32.11;31.92;31.44;32.93;32.49;33.2;31.6;31.44;31.88;32.1;31.68;31.58;35.33;34.75;36.73;31.0;31.5;32.21;32.79;32.31;34.07;31.53;31.44;31.98;32.9;31.42;31.62;31.81;32.26;31.43;31.2;31.54;32.79;33.24;30.94;30.6;31.15;31.73;33.69;33.76;34.79;35.48;33.19;33.87;34.58;30.71;34.23;34.66;35.0;35.8;35.26;36.11;37.33;37.82;38.75;39.6;38.13;39.39;37.65;40.0;68.86;69.66;69.68;70.34;71.44;76.16;89.27;89.28;32.83;32.39;32.18;32.21;33.19;32.03;33.26;32.63;30.61;32.0;32.28;32.88;32.79;32.22;33.81;34.17;33.77;33.1;33.12;33.79;33.8;32.95;33.49;34.11;34.45;34.91;35.25;35.16;33.34;33.59;33.89;34.58;33.69;33.21;33.58;34.38;35.31;33.94;35.67;38.18;33.33;33.63;33.93;35.04;35.74;34.1;35.81;34.34;34.26;34.21;35.17;35.15;35.68;34.77;33.17;33.29;34.12;34.37;33.16;34.41;34.84;33.88;36.95;38.2;39.64;40.26;38.99;41.99;42.38;42.63;50.27;49.69;47.32;46.65;53.14;60.0;66.91;73.03;76.67;45.27;43.86;42.6;42.55;45.82;51.29;62.26;65.73;63.6;37.67;38.06;37.28;37.52;40.14;45.27;49.87;57.62;60.6;58.44;60.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;10;7;6;6;9;9;8;9;10;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9;9;10;9;12;6;9;7;8;9;9;10;10;12 4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8;8;9;8;11;5;8;6;7;8;8;9;9;11 4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8;8;9;8;11;5;8;6;7;8;8;9;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AIB_A:GLY.6-.;8AIB_A:ALA.7-.;8AIB_A:PRO.8-.;8AIB_A:GLN.9-.;8AIB_A:SER.10-.;8AIB_A:ALA.11-.;8AIB_A:ALA.12-.;8AIB_A:ILE.14-.;8AIB_A:ILE.15-.;8AIB_A:VAL.31-.;8AIB_A:LEU.33-.;8AIB_A:LYS.34-.;8AIB_A:GLY.36-.;8AIB_A:HIS.38-.;8AIB_A:ARG.39-.;8AIB_A:TYR.43-.;8AIB_A:ASN.47-.;8AIB_A:PHE.49-.;8AIB_A:GLY.50-.;8AIB_A:LYS.51-.;8AIB_A:VAL.52-.;8AIB_A:PRO.53-.;8AIB_A:ALA.54-.;8AIB_A:TRP.63-.;8AIB_A:GLU.64-.;8AIB_A:SER.65-.;8AIB_A:GLY.66-.;8AIB_A:ALA.67-.;8AIB_A:ILE.68-.;8AIB_A:ASN.97-.;8AIB_A:SER.98-.;8AIB_A:ILE.146-.;8AIB_A:MET.153-.;8AIB_B:GLN.91-.;8AIB_B:LEU.94-.;8AIB_B:PHE.95-.;8AIB_B:ALA.96-.;8AIB_B:ASN.97-.;8AIB_B:SER.98-.;8AIB_B:THR.99-.;8AIB_B:LEU.100-.;8AIB_B:ASN.102-.;8AIB_B:LYS.112-.;8AIB_B:GLU.113-.;8AIB_B:ARG.116-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 40.35;40.01;38.93;38.3;38.26;40.74;42.3;44.08;44.82;44.68;45.67;45.91;45.67;46.99;47.85;46.88;48.1;50.01;51.41;50.1 40.349998474121094;40.0099983215332;38.93000030517578;38.29999923706055;38.26000213623047;40.7400016784668;42.29999923706055;44.08000183105469;44.81999969482422;44.68000030517578;45.66999816894531;45.90999984741211;45.66999816894531;46.9900016784668;47.849998474121094;46.880001068115234;48.099998474121094;50.0099983215332;51.40999984741211;50.099998474121094 34.22999954223633;34.30000114440918;34.34000015258789;34.459999084472656;34.26000213623047;35.42000198364258;36.63999938964844;38.93000030517578;40.349998474121094;41.58000183105469;44.28500175476074;43.66999816894531;40.42000198364258;44.90500068664551;46.27000045776367;44.81999969482422;44.68000030517578;45.13999938964844;45.400001525878906;45.204999923706055 False 20.0 20.0 0.0 0.2182846069335937 0.8824098110198975 2.2 0.24 0.22 0.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.06 6.28 3253.0 0.7574386018795184 44.72394343880119 41.94000244140625 2.2 2.2 2.4 8AIB True 0.0199999999999999 False True 8AIB_GSH_C 8aib 2022-07-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 8aib__1__1.A_1.B__1.C 8aib 1 artifact 22 20 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.C A 2 8aib__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.58625;39.0396;73.25895 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 20 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.E;1.F A;B 3;3 1.B_112_111;1.B_116_115;1.B_98_97;1.B_99_98;1.A_64_63;1.A_66_65;1.A_52_51;1.A_51_50;1.A_38_37;1.A_65_64 1.A_9_8;1.A_10_9;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97;1.B_99_98;1.B_112_111;1.B_113_112;1.B_116_115 3.0 0.65 18.0 0.75 23.0 ['O12,C1,CA1,N1', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['677', '116', '843'] ['45.55', '77.33', '50.24'] ['34.47', '39.78', '22.30'] ['0.83', '5.02', '0.31'] ['4.58', '3.45', '4.15'] ['136.64', '160.19', '141.54'] Pass GSH -211185 186 8AIB__C__GSH__B 0.923 0.12 44.55 1.0 21.0 1.0 A 201.0 C 2.0 . B False 0.097;0.112;0.2;0.443;0.085;0.102;0.104;0.142;0.163;0.086;0.082;0.261;0.056;0.075;0.096;0.081;0.098;0.078;0.109;0.132;0.091;0.1;0.122;0.099;0.166;0.131;0.189;0.204;0.184;0.127;0.1;0.166;0.219;0.128;0.228;0.172;0.2;0.152;0.126;0.15;0.17;0.084;0.212;0.079;0.141 -0.515;-0.329;1.182;4.13;-0.823;-0.507;-0.472;-0.062;0.33;-1.011;-1.177;1.121;-1.178;-1.023;-0.957;-1.016;-0.69;-1.1;-0.321;-0.601;-0.917;-0.521;-0.151;-0.616;-0.054;-0.063;0.971;1.308;0.722;-0.242;-0.575;0.386;1.543;-0.422;1.512;0.674;1.237;0.144;-0.145;0.281;0.444;-0.906;0.467;-1.205;-0.31 0.995;0.918;0.899;0.7;0.941;0.976;0.974;0.983;0.986;0.957;0.97;0.899;0.978;0.968;0.972;0.97;0.978;0.988;0.98;0.986;0.98;0.992;0.982;0.974;0.986;0.978;0.99;0.959;0.984;0.973;0.977;0.966;0.928;0.97;0.976;0.981;0.978;0.97;0.96;0.965;0.976;0.968;0.915;0.957;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.87;38.63;40.42;40.07;42.2;44.99;49.13;49.5;44.49;52.08;54.14;57.12;58.37;54.4;54.39;52.12;57.9;59.43;58.94;60.24;63.52;69.86;77.27;80.37;77.62;56.06;53.35;50.61;51.12;53.4;54.11;47.72;45.62;43.68;43.59;45.34;41.76;40.82;39.03;38.51;41.16;37.36;37.88;37.27;37.61;38.72;39.5;39.19;40.84;36.13;36.36;35.45;35.17;37.02;37.33;37.21;37.81;39.69;39.34;40.68;40.22;39.12;39.25;38.76;44.91;46.34;47.64;47.82;46.27;47.6;48.54;47.76;48.11;48.85;48.42;49.31;51.91;58.11;65.25;69.86;71.58;43.88;42.79;41.82;41.66;39.86;39.49;39.77;39.74;39.49;40.81;42.08;41.58;42.4;42.77;40.08;40.7;42.6;43.45;40.84;42.35;42.93;45.14;45.28;41.64;44.43;38.58;37.95;38.49;39.29;37.25;37.26;37.28;36.98;37.53;37.5;38.36;39.04;36.63;35.05;34.8;34.95;34.82;37.12;38.36;36.64;34.5;34.95;36.45;36.89;33.66;33.27;33.59;33.5;34.2;34.1;33.9;36.97;37.52;37.89;39.19;36.57;35.89;35.22;35.19;36.8;39.8;43.67;46.82;47.95;34.26;34.51;34.18;34.41;35.45;35.94;35.42;33.34;33.31;33.41;34.0;33.99;34.79;33.28;32.5;33.06;32.89;32.37;32.57;31.94;31.89;32.44;32.95;31.37;31.09;31.78;31.02;32.11;31.92;31.44;32.93;32.49;33.2;31.6;31.44;31.88;32.1;31.68;31.58;35.33;34.75;36.73;31.0;31.5;32.21;32.79;32.31;34.07;31.53;31.44;31.98;32.9;31.42;31.62;31.81;32.26;31.43;31.2;31.54;32.79;33.24;30.94;30.6;31.15;31.73;33.69;33.76;34.79;35.48;33.19;33.87;34.58;30.71;34.23;34.66;35.0;35.8;35.26;36.11;37.33;37.82;38.75;39.6;38.13;39.39;37.65;40.0;68.86;69.66;69.68;70.34;71.44;76.16;89.27;89.28;32.83;32.39;32.18;32.21;33.19;32.03;33.26;32.63;30.61;32.0;32.28;32.88;32.79;32.22;33.81;34.17;33.77;33.1;33.12;33.79;33.8;32.95;33.49;34.11;34.45;34.91;35.25;35.16;33.34;33.59;33.89;34.58;33.69;33.21;33.58;34.38;35.31;33.94;35.67;38.18;33.33;33.63;33.93;35.04;35.74;34.1;35.81;34.34;34.26;34.21;35.17;35.15;35.68;34.77;33.17;33.29;34.12;34.37;33.16;34.41;34.84;33.88;36.95;38.2;39.64;40.26;38.99;41.99;42.38;42.63;50.27;49.69;47.32;46.65;53.14;60.0;66.91;73.03;76.67;45.27;43.86;42.6;42.55;45.82;51.29;62.26;65.73;63.6;37.67;38.06;37.28;37.52;40.14;45.27;49.87;57.62;60.6;58.44;60.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;10;7;6;6;9;9;8;9;10;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9;9;10;9;12;6;9;7;8;9;9;10;10;12 4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8;8;9;8;11;5;8;6;7;8;8;9;9;11 4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8;8;9;8;11;5;8;6;7;8;8;9;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AIB_A:GLY.6-.;8AIB_A:ALA.7-.;8AIB_A:PRO.8-.;8AIB_A:GLN.9-.;8AIB_A:SER.10-.;8AIB_A:ALA.11-.;8AIB_A:ALA.12-.;8AIB_A:ILE.14-.;8AIB_A:ILE.15-.;8AIB_A:VAL.31-.;8AIB_A:LEU.33-.;8AIB_A:LYS.34-.;8AIB_A:GLY.36-.;8AIB_A:HIS.38-.;8AIB_A:ARG.39-.;8AIB_A:TYR.43-.;8AIB_A:ASN.47-.;8AIB_A:PHE.49-.;8AIB_A:GLY.50-.;8AIB_A:LYS.51-.;8AIB_A:VAL.52-.;8AIB_A:PRO.53-.;8AIB_A:ALA.54-.;8AIB_A:TRP.63-.;8AIB_A:GLU.64-.;8AIB_A:SER.65-.;8AIB_A:GLY.66-.;8AIB_A:ALA.67-.;8AIB_A:ILE.68-.;8AIB_A:ASN.97-.;8AIB_A:SER.98-.;8AIB_A:ILE.146-.;8AIB_A:MET.153-.;8AIB_B:GLN.91-.;8AIB_B:LEU.94-.;8AIB_B:PHE.95-.;8AIB_B:ALA.96-.;8AIB_B:ASN.97-.;8AIB_B:SER.98-.;8AIB_B:THR.99-.;8AIB_B:LEU.100-.;8AIB_B:ASN.102-.;8AIB_B:LYS.112-.;8AIB_B:GLU.113-.;8AIB_B:ARG.116-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 40.35;40.01;38.93;38.3;38.26;40.74;42.3;44.08;44.82;44.68;45.67;45.91;45.67;46.99;47.74;46.88;48.1;50.01;51.41;50.1 40.349998474121094;40.0099983215332;38.93000030517578;38.29999923706055;38.26000213623047;40.7400016784668;42.29999923706055;44.08000183105469;44.81999969482422;44.68000030517578;45.66999816894531;45.90999984741211;45.66999816894531;46.9900016784668;47.849998474121094;46.880001068115234;48.099998474121094;50.0099983215332;51.40999984741211;50.099998474121094 34.22999954223633;34.30000114440918;34.34000015258789;34.459999084472656;34.26000213623047;35.42000198364258;36.63999938964844;38.93000030517578;40.349998474121094;41.58000183105469;44.28500175476074;43.66999816894531;40.42000198364258;44.90500068664551;46.27000045776367;44.81999969482422;44.68000030517578;45.13999938964844;45.400001525878906;45.204999923706055 False 20.0 20.0 0.0 0.2395548820495605 0.8824098110198975 2.2 0.24 0.22 0.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.06 6.28 3253.0 0.7574386018795184 44.72394343880119 41.94000244140625 2.2 2.2 2.4 8AIB True 0.0199999999999999 False True 8AIB_GSH_C 8aib 2022-07-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 8aib__1__1.A_1.B__1.C 8aib 1 artifact 22 20 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.C A 2 8aib__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.58625;39.0396;73.25895 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 20 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.E;1.F A;B 3;3 1.B_112_111;1.B_116_115;1.B_98_97;1.B_99_98;1.A_64_63;1.A_66_65;1.A_52_51;1.A_51_50;1.A_38_37;1.A_65_64 1.A_9_8;1.A_10_9;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97;1.B_99_98;1.B_112_111;1.B_113_112;1.B_116_115 3.0 0.65 18.0 0.77 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['677', '117', '843'] ['45.55', '108.32', '50.24'] ['34.47', '18.57', '22.30'] ['0.83', '2.95', '0.31'] ['4.58', '2.56', '4.15'] ['136.64', '-175.71', '141.54'] Pass GSH -211186 187 8AIB__D__GSH__A 0.902 0.135 43.21 1.0 21.0 1.0 B 201.0 D 2.0 . A True 0.179;0.269;0.168;0.166;0.127;0.1;0.105;0.142;0.092;0.236;0.09;0.085;0.097;0.065;0.121;0.301;0.078;0.121;0.122;0.19;0.201;0.077;0.109;0.271;0.093;0.066;0.095;0.09;0.107;0.103;0.093;0.091;0.082;0.181;0.122;0.101;0.133;0.163;0.176;0.202;0.203;0.152;0.126;0.172 0.315;2.267;0.598;0.632;-0.242;-0.575;-0.51;-0.072;-0.782;0.788;-1.06;-1.115;-0.515;-1.165;-0.164;2.078;-0.939;-0.169;-0.151;0.834;1.039;-1.18;-0.68;1.255;-0.58;-1.171;-0.971;-0.84;-0.551;-0.628;-0.58;-1.148;-1.086;0.859;-0.151;-0.575;-0.491;0.466;0.761;1.272;1.076;0.144;-0.145;0.498 0.986;0.97;0.988;0.977;0.973;0.977;0.95;0.923;0.956;0.96;0.943;0.931;0.988;0.974;0.955;0.711;0.929;0.984;0.97;0.982;0.983;0.968;0.931;0.923;0.974;0.982;0.979;0.959;0.975;0.971;0.938;0.949;0.983;0.971;0.992;0.987;0.979;0.983;0.981;0.989;0.979;0.97;0.96;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.99;31.92;31.17;31.61;31.54;32.37;34.57;35.43;33.43;33.98;34.18;33.69;33.82;34.41;36.33;36.14;37.02;33.22;32.75;32.45;32.17;32.28;33.12;33.98;34.09;34.75;35.42;34.76;32.31;33.12;34.15;35.37;32.77;33.69;33.76;34.79;35.48;33.19;33.87;34.58;30.71;34.23;34.66;35.0;35.8;35.26;36.11;33.46;33.32;34.15;34.6;33.34;32.17;33.4;34.35;34.78;36.51;37.2;33.69;33.67;32.73;33.32;39.92;40.57;41.47;41.93;41.02;46.24;47.5;48.01;52.82;51.82;49.79;49.71;54.71;60.99;66.85;72.04;75.37;47.78;45.93;44.14;44.38;47.64;52.0;61.82;64.08;64.45;38.9;38.75;37.81;38.19;40.9;44.09;46.41;49.1;50.87;48.79;50.02;33.08;34.53;36.93;36.55;39.13;41.64;44.85;44.61;41.25;47.31;48.8;50.97;51.61;49.31;49.27;47.19;52.2;53.66;53.01;54.57;57.29;64.24;72.66;75.68;73.89;49.87;46.61;43.53;43.35;46.6;46.79;41.24;40.03;39.48;39.83;39.31;38.23;37.53;36.98;37.88;36.71;35.85;36.08;34.61;34.04;37.75;39.03;38.79;40.35;33.79;34.19;35.24;35.66;34.19;34.27;34.43;34.86;38.19;38.18;38.28;37.92;38.36;38.44;38.18;40.05;41.35;43.19;43.46;41.3;42.64;43.4;42.01;43.5;44.97;44.63;45.09;49.22;56.82;65.11;70.74;74.06;40.4;38.58;37.58;37.54;35.51;36.31;37.79;37.42;35.98;35.41;35.71;35.92;36.31;36.8;38.39;39.37;41.13;43.02;40.09;42.66;45.37;47.39;49.6;48.96;49.46;39.06;38.33;38.66;38.67;37.2;36.03;36.27;35.63;36.72;36.0;36.68;37.01;34.94;34.42;35.63;35.94;33.81;35.8;37.26;35.38;34.87;34.34;35.07;35.46;33.16;33.3;33.46;33.2;33.63;33.5;33.13;34.62;35.11;35.59;36.01;34.64;34.52;33.84;33.9;36.5;40.18;42.78;44.8;45.34;32.59;32.02;31.73;32.21;32.46;33.14;32.44;29.98;29.66;29.58;30.29;30.7;31.14;29.17;29.45;30.09;31.02;30.84;30.19;28.43;28.05;28.41;29.22;28.03;28.71;29.23;28.35;29.6;29.3;29.51;30.21;30.41;30.69;28.0;28.95;29.41;30.37;29.25;29.85;33.71;29.03;35.94;28.43;29.03;30.03;30.97;30.08;31.25;30.14;30.44;31.32;32.26;30.53;30.95;31.89;31.96;30.52;31.97;32.08;34.06;35.3;31.13;30.82;30.99;30.38;33.21;33.58;34.38;35.31;33.94;35.67;38.18;33.33;33.63;33.93;35.04;35.74;34.1;35.81;38.1;38.42;38.19;38.59;39.42;40.82;39.74;42.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;5;6;8;10;7;6;6;9;9;8;9;10;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AIB_A:GLN.91-.;8AIB_A:LEU.94-.;8AIB_A:PHE.95-.;8AIB_A:ALA.96-.;8AIB_A:ASN.97-.;8AIB_A:SER.98-.;8AIB_A:THR.99-.;8AIB_A:LEU.100-.;8AIB_A:ASN.102-.;8AIB_A:LYS.112-.;8AIB_A:GLU.113-.;8AIB_A:ARG.116-.;8AIB_B:GLY.6-.;8AIB_B:ALA.7-.;8AIB_B:PRO.8-.;8AIB_B:GLN.9-.;8AIB_B:SER.10-.;8AIB_B:ALA.11-.;8AIB_B:ALA.12-.;8AIB_B:ILE.14-.;8AIB_B:ILE.15-.;8AIB_B:VAL.31-.;8AIB_B:LEU.33-.;8AIB_B:LYS.34-.;8AIB_B:GLY.36-.;8AIB_B:HIS.38-.;8AIB_B:ARG.39-.;8AIB_B:TYR.43-.;8AIB_B:ASN.47-.;8AIB_B:PHE.49-.;8AIB_B:GLY.50-.;8AIB_B:LYS.51-.;8AIB_B:VAL.52-.;8AIB_B:PRO.53-.;8AIB_B:ALA.54-.;8AIB_B:TRP.63-.;8AIB_B:GLU.64-.;8AIB_B:SER.65-.;8AIB_B:GLY.66-.;8AIB_B:ALA.67-.;8AIB_B:ILE.68-.;8AIB_B:ASN.97-.;8AIB_B:SER.98-.;8AIB_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 38.52;39.02;38.41;38.33;37.83;40.38;42.16;43.63;44.24;43.89;44.23;43.6;42.36;45.81;47.14;44.74;45.99;47.63;48.37;48.15 38.52000045776367;39.02000045776367;38.40999984741211;38.32999801635742;37.82999801635742;40.380001068115234;42.15999984741211;43.62999725341797;44.2400016784668;43.88999938964844;44.22999954223633;43.599998474121094;42.36000061035156;45.80999755859375;47.13999938964844;44.7400016784668;45.9900016784668;47.62999725341797;48.369998931884766;48.14999771118164 34.16499900817871;33.96000289916992;33.81999969482422;33.52000045776367;33.94000244140625;34.65999984741211;35.79999923706055;38.369998931884766;39.30999755859375;39.02000045776367;42.084999084472656;41.29999923706055;38.34499931335449;42.15999984741211;43.529998779296875;43.119998931884766;42.78000259399414;43.04999923706055;43.430002212524414;44.15999984741211 False 20.0 20.0 0.0 0.1960244178771972 0.8824098110198975 2.2 0.24 0.22 0.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.06 6.28 3253.0 0.7574386018795184 44.72394343880119 41.94000244140625 2.2 2.2 2.4 8AIB True 0.0199999999999999 False True 8AIB_GSH_D 8aib 2022-07-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 8aib__1__1.A_1.B__1.D 8aib 1 artifact 23 17 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.D B 2 8aib__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.7885;52.90995;55.523450000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 17 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrophobic_contacts;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.F B 3 1.B_52_51;1.B_65_64;1.B_66_65;1.B_38_37;1.B_97_96;1.B_51_50;1.B_64_63;1.A_116_115;1.A_98_97;1.A_112_111 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.7 18.0 0.7 23.0 ['C3,CA3,N3,C2'] ['843'] ['47.66'] ['20.32'] ['0.09'] ['4.63'] ['137.29'] Pass GSH -211187 188 8AIB__D__GSH__B 0.902 0.135 43.21 1.0 21.0 1.0 B 201.0 D 2.0 . B False 0.179;0.269;0.168;0.166;0.127;0.1;0.105;0.142;0.092;0.236;0.09;0.085;0.097;0.065;0.121;0.301;0.078;0.121;0.122;0.19;0.201;0.077;0.109;0.271;0.093;0.066;0.095;0.09;0.107;0.103;0.093;0.091;0.082;0.181;0.122;0.101;0.133;0.163;0.176;0.202;0.203;0.152;0.126;0.172 0.315;2.267;0.598;0.632;-0.242;-0.575;-0.51;-0.072;-0.782;0.788;-1.06;-1.115;-0.515;-1.165;-0.164;2.078;-0.939;-0.169;-0.151;0.834;1.039;-1.18;-0.68;1.255;-0.58;-1.171;-0.971;-0.84;-0.551;-0.628;-0.58;-1.148;-1.086;0.859;-0.151;-0.575;-0.491;0.466;0.761;1.272;1.076;0.144;-0.145;0.498 0.986;0.97;0.988;0.977;0.973;0.977;0.95;0.923;0.956;0.96;0.943;0.931;0.988;0.974;0.955;0.711;0.929;0.984;0.97;0.982;0.983;0.968;0.931;0.923;0.974;0.982;0.979;0.959;0.975;0.971;0.938;0.949;0.983;0.971;0.992;0.987;0.979;0.983;0.981;0.989;0.979;0.97;0.96;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.99;31.92;31.17;31.61;31.54;32.37;34.57;35.43;33.43;33.98;34.18;33.69;33.82;34.41;36.33;36.14;37.02;33.22;32.75;32.45;32.17;32.28;33.12;33.98;34.09;34.75;35.42;34.76;32.31;33.12;34.15;35.37;32.77;33.69;33.76;34.79;35.48;33.19;33.87;34.58;30.71;34.23;34.66;35.0;35.8;35.26;36.11;33.46;33.32;34.15;34.6;33.34;32.17;33.4;34.35;34.78;36.51;37.2;33.69;33.67;32.73;33.32;39.92;40.57;41.47;41.93;41.02;46.24;47.5;48.01;52.82;51.82;49.79;49.71;54.71;60.99;66.85;72.04;75.37;47.78;45.93;44.14;44.38;47.64;52.0;61.82;64.08;64.45;38.9;38.75;37.81;38.19;40.9;44.09;46.41;49.1;50.87;48.79;50.02;33.08;34.53;36.93;36.55;39.13;41.64;44.85;44.61;41.25;47.31;48.8;50.97;51.61;49.31;49.27;47.19;52.2;53.66;53.01;54.57;57.29;64.24;72.66;75.68;73.89;49.87;46.61;43.53;43.35;46.6;46.79;41.24;40.03;39.48;39.83;39.31;38.23;37.53;36.98;37.88;36.71;35.85;36.08;34.61;34.04;37.75;39.03;38.79;40.35;33.79;34.19;35.24;35.66;34.19;34.27;34.43;34.86;38.19;38.18;38.28;37.92;38.36;38.44;38.18;40.05;41.35;43.19;43.46;41.3;42.64;43.4;42.01;43.5;44.97;44.63;45.09;49.22;56.82;65.11;70.74;74.06;40.4;38.58;37.58;37.54;35.51;36.31;37.79;37.42;35.98;35.41;35.71;35.92;36.31;36.8;38.39;39.37;41.13;43.02;40.09;42.66;45.37;47.39;49.6;48.96;49.46;39.06;38.33;38.66;38.67;37.2;36.03;36.27;35.63;36.72;36.0;36.68;37.01;34.94;34.42;35.63;35.94;33.81;35.8;37.26;35.38;34.87;34.34;35.07;35.46;33.16;33.3;33.46;33.2;33.63;33.5;33.13;34.62;35.11;35.59;36.01;34.64;34.52;33.84;33.9;36.5;40.18;42.78;44.8;45.34;32.59;32.02;31.73;32.21;32.46;33.14;32.44;29.98;29.66;29.58;30.29;30.7;31.14;29.17;29.45;30.09;31.02;30.84;30.19;28.43;28.05;28.41;29.22;28.03;28.71;29.23;28.35;29.6;29.3;29.51;30.21;30.41;30.69;28.0;28.95;29.41;30.37;29.25;29.85;33.71;29.03;35.94;28.43;29.03;30.03;30.97;30.08;31.25;30.14;30.44;31.32;32.26;30.53;30.95;31.89;31.96;30.52;31.97;32.08;34.06;35.3;31.13;30.82;30.99;30.38;33.21;33.58;34.38;35.31;33.94;35.67;38.18;33.33;33.63;33.93;35.04;35.74;34.1;35.81;38.1;38.42;38.19;38.59;39.42;40.82;39.74;42.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;5;6;8;10;7;6;6;9;9;8;9;10;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;4;5;7;9;6;5;5;8;8;7;8;9;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AIB_A:GLN.91-.;8AIB_A:LEU.94-.;8AIB_A:PHE.95-.;8AIB_A:ALA.96-.;8AIB_A:ASN.97-.;8AIB_A:SER.98-.;8AIB_A:THR.99-.;8AIB_A:LEU.100-.;8AIB_A:ASN.102-.;8AIB_A:LYS.112-.;8AIB_A:GLU.113-.;8AIB_A:ARG.116-.;8AIB_B:GLY.6-.;8AIB_B:ALA.7-.;8AIB_B:PRO.8-.;8AIB_B:GLN.9-.;8AIB_B:SER.10-.;8AIB_B:ALA.11-.;8AIB_B:ALA.12-.;8AIB_B:ILE.14-.;8AIB_B:ILE.15-.;8AIB_B:VAL.31-.;8AIB_B:LEU.33-.;8AIB_B:LYS.34-.;8AIB_B:GLY.36-.;8AIB_B:HIS.38-.;8AIB_B:ARG.39-.;8AIB_B:TYR.43-.;8AIB_B:ASN.47-.;8AIB_B:PHE.49-.;8AIB_B:GLY.50-.;8AIB_B:LYS.51-.;8AIB_B:VAL.52-.;8AIB_B:PRO.53-.;8AIB_B:ALA.54-.;8AIB_B:TRP.63-.;8AIB_B:GLU.64-.;8AIB_B:SER.65-.;8AIB_B:GLY.66-.;8AIB_B:ALA.67-.;8AIB_B:ILE.68-.;8AIB_B:ASN.97-.;8AIB_B:SER.98-.;8AIB_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 38.52;39.02;38.41;38.33;37.83;40.38;42.16;43.63;44.24;43.89;44.23;43.6;42.36;45.81;46.37;44.74;45.99;47.63;48.37;48.15 38.52000045776367;39.02000045776367;38.40999984741211;38.32999801635742;37.82999801635742;40.380001068115234;42.15999984741211;43.62999725341797;44.2400016784668;43.88999938964844;44.22999954223633;43.599998474121094;42.36000061035156;45.80999755859375;47.13999938964844;44.7400016784668;45.9900016784668;47.62999725341797;48.369998931884766;48.14999771118164 34.16499900817871;33.96000289916992;33.81999969482422;33.52000045776367;33.94000244140625;34.65999984741211;35.79999923706055;38.369998931884766;39.30999755859375;39.02000045776367;42.084999084472656;41.29999923706055;38.34499931335449;42.15999984741211;43.529998779296875;43.119998931884766;42.78000259399414;43.04999923706055;43.430002212524414;44.15999984741211 False 20.0 20.0 0.0 0.215484619140625 0.8824098110198975 2.2 0.24 0.22 0.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.06 6.28 3253.0 0.7574386018795184 44.72394343880119 41.94000244140625 2.2 2.2 2.4 8AIB True 0.0199999999999999 False True 8AIB_GSH_D 8aib 2022-07-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 8aib__1__1.A_1.B__1.D 8aib 1 artifact 23 17 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.D B 2 8aib__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.7885;52.90995;55.523450000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 17 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrophobic_contacts;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF02798,Pfam__PF14497,UniProt__Q55139;Pfam__PF02798,Pfam__PF14497,UniProt__Q55139 1.F B 3 1.B_52_51;1.B_65_64;1.B_66_65;1.B_38_37;1.B_97_96;1.B_51_50;1.B_64_63;1.A_116_115;1.A_98_97;1.A_112_111 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.7 18.0 0.84 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['103.52', '47.66'] ['17.29', '20.32'] ['0.54', '0.09'] ['2.56', '4.63'] ['170.70', '137.29'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.03'] ['2.24'] ['116.71'] Pass GSH -215180 169 3MAK__B__GSH 0.922 0.12 20.49 1.0 20.0 1.0 A 210.0 B 2.0 . True 0.094;0.064;0.089;0.063;0.062;0.059;0.057;0.072;0.092;0.099;0.077;0.08;0.067;0.078;0.094;0.069;0.068;0.071;0.07;0.079;0.074;0.084;0.073;0.063;0.051;0.066;0.07;0.068;0.065;0.061;0.059;0.077;0.074;0.062;0.075;0.117;0.121 -0.204;-1.078;-0.234;-0.826;-0.844;-0.867;-0.887;-0.923;-0.306;-0.204;-0.787;-0.72;-0.749;-0.765;-0.258;-0.757;-0.939;-0.679;-0.695;-0.753;-0.586;-0.421;-0.669;-1.106;-1.041;-1.015;-0.652;-1.005;-0.986;-0.923;-0.984;-0.594;-0.846;-0.815;-0.64;0.276;0.369 0.957;0.976;0.948;0.974;0.979;0.975;0.985;0.965;0.947;0.98;0.952;0.957;0.965;0.955;0.973;0.978;0.976;0.964;0.974;0.982;0.987;0.981;0.975;0.977;0.988;0.978;0.982;0.982;0.977;0.978;0.986;0.96;0.964;0.965;0.958;0.94;0.861 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.21;7.97;7.96;7.11;7.1;8.7;8.18;10.55;9.81;11.81;12.38;12.49;10.38;11.94;12.58;12.78;12.01;12.15;14.84;12.99;14.36;13.45;13.45;13.3;12.52;12.17;12.01;11.89;12.05;11.1;11.65;11.33;10.53;10.9;11.72;12.55;10.65;10.49;10.03;9.73;10.02;10.82;11.19;9.32;9.6;8.93;8.52;9.65;10.98;8.62;8.68;9.03;9.53;8.58;9.06;12.41;13.15;14.82;14.67;12.18;9.58;9.75;8.62;8.02;10.57;16.4;7.95;7.12;7.62;6.93;7.2;5.56;6.89;13.82;14.44;15.14;15.08;14.21;13.69;11.83;11.98;17.02;17.66;17.64;16.85;17.6;19.46;18.6;19.33;12.48;12.38;12.8;11.79;11.85;11.87;11.4;12.18;13.35;12.65;13.41;15.0;16.14;16.96;14.95;15.19;16.59;15.64;16.28;14.4;14.22;13.35;13.63;11.52;11.23;10.68;9.28;9.82;9.42;9.01;8.36;7.83;7.84;7.92;7.41;9.43;7.61;7.43;7.4;7.32;7.91;6.64;7.02;8.36;6.97;8.75;7.67;8.74;8.81;8.8;8.76;9.48;11.13;12.89;11.9;10.4;8.69;8.81;8.9;9.0;9.17;10.18;10.1;8.46;8.24;7.68;8.97;8.62;10.37;9.94;12.73;7.3;7.11;6.67;6.89;6.69;6.11;8.33;7.21;6.76;6.67;6.7;6.54;6.43;6.94;5.89;5.31;5.72;5.9;4.71;6.05;6.82;6.12;6.89;7.71;7.14;8.74;9.89;9.46;5.45;6.0;6.16;5.65;6.55;5.86;8.44;7.32;11.38;5.33;5.94;5.91;5.72;5.88;6.93;5.5;5.71;5.51;6.31;4.91;4.67;3.28;4.85;5.85;8.49;5.24;4.97;4.72;5.3;5.67;5.17;5.37;5.88;6.2;5.75;5.43;5.29;6.15;4.22;6.03;6.52;6.91;5.97;6.68;8.15;9.18;10.65;6.95;4.43;6.01;6.12;6.0;5.9;6.91;7.86;6.34;5.92;5.65;6.21;6.26;5.91;6.9;7.87;9.35;6.14;6.88;6.94;7.7;7.04;9.57;11.08;12.82;12.65;12.76;15.07;17.76;6.22;7.79;7.83;8.62;8.06;9.39;11.46;13.81;15.97;8.64;8.93;9.39;9.15;8.54;12.59;13.62;14.56;15.55;13.45;13.4;13.17;15.55;16.27;16.73;16.85;20.29;17.43;17.61;17.56;18.21;17.45;18.48;20.14;20.3;20.01;21.73;20.71;22.31;23.87;24.66;23.81;23.91;25.91;27.47;27.23;28.7;28.58;28.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;5;7;7;8;7;12;7;8;9;9;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;10;6;13;12;12 12;8;4;6;6;7;6;11;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;9;5;12;11;11 12;8;4;6;6;7;6;11;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;9;5;12;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3MAK_A:TYR.5-.;3MAK_A:LEU.7-.;3MAK_A:GLY.9-.;3MAK_A:SER.10-.;3MAK_A:SER.11-.;3MAK_A:PRO.12-.;3MAK_A:CYS.13-.;3MAK_A:ARG.14-.;3MAK_A:SER.15-.;3MAK_A:VAL.16-.;3MAK_A:LEU.32-.;3MAK_A:LEU.34-.;3MAK_A:HIS.39-.;3MAK_A:LEU.40-.;3MAK_A:PHE.44-.;3MAK_A:ASN.48-.;3MAK_A:GLN.50-.;3MAK_A:HIS.51-.;3MAK_A:THR.52-.;3MAK_A:ILE.53-.;3MAK_A:PRO.54-.;3MAK_A:THR.55-.;3MAK_A:TRP.64-.;3MAK_A:GLU.65-.;3MAK_A:SER.66-.;3MAK_A:ARG.67-.;3MAK_A:ALA.68-.;3MAK_A:ILE.69-.;3MAK_A:GLN.70-.;3MAK_A:ASP.101-.;3MAK_A:MET.102-.;3MAK_A:TYR.106-.;3MAK_A:GLN.107-.;3MAK_A:ALA.110-.;3MAK_A:TYR.114-.;3MAK_A:PHE.118-.;3MAK_A:PHE.204-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 15.19;16.0;16.82;13.84;18.1;17.6;19.52;21.35;24.49;22.33;22.22;21.47;20.08;22.6;28.01;20.8;21.5;22.38;21.72;23.86 15.190000534057617;16.0;16.81999969482422;13.84000015258789;18.100000381469727;17.600000381469727;19.520000457763672;21.349998474121094;24.489999771118164;22.329999923706055;22.220001220703125;21.469999313354492;20.079999923706055;22.600000381469727;28.010000228881836;20.799999237060547;21.5;22.3799991607666;21.720001220703125;23.85999870300293 8.920000076293945;8.84000015258789;8.8100004196167;8.449999809265137;8.84000015258789;9.875;9.834999561309814;11.515000343322754;12.760000228881836;12.03000020980835;14.84000015258789;12.175000190734863;11.399999618530273;12.690000057220459;13.170000076293945;13.039999961853027;12.764999866485596;12.690000057220459;12.890000343322754;11.899999618530273 False 20.0 20.0 0.0 0.1437757015228271 0.1514375209808349 1.8 0.2000 0.16 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 0.96 1913.0 1.173522374550683 15.023058118211992 13.40999984741211 1.8 1.8 ? 3MAK True 0.04 False True 3MAK_GSH_B 3mak 2010-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 3mak__1__1.A__1.B 3mak 1 artifact 22 11 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.B A 2 3mak__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 29.860699999999998;-4.60675;19.712400000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.C A 3 1.A_39_37;1.A_51_49;1.A_66_64;1.A_53_51;1.A_67_65;1.A_65_63 1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_34_32;1.A_39_37;1.A_40_38;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_102_100;1.A_106_104;1.A_114_112;2.A_99_97;2.A_103_101;2.A_104_102 15.0 2.97 18.0 1.23 23.0 ['O12,C1,CA1,N1', 'OE1,CD1,N2,CA2'] ['677', '1831'] ['118.17', '17.35'] ['48.89', '7.51'] ['0.04', '1.54'] ['4.28', '2.29'] ['-26.22', '-22.86'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.90', '8.28'] ['1.41', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.10', '0.01', '0.38'] ['2.23', '-2.46', '2.36'] ['120.99', '118.50', '120.93'] Pass GSH -215181 170 3MAK__B__GSH 0.922 0.12 20.49 1.0 20.0 1.0 A 210.0 B 2.0 . True 0.094;0.064;0.089;0.063;0.062;0.059;0.057;0.072;0.092;0.099;0.077;0.08;0.067;0.078;0.094;0.069;0.068;0.071;0.07;0.079;0.074;0.084;0.073;0.063;0.051;0.066;0.07;0.068;0.065;0.061;0.059;0.077;0.074;0.062;0.075;0.117;0.121 -0.204;-1.078;-0.234;-0.826;-0.844;-0.867;-0.887;-0.923;-0.306;-0.204;-0.787;-0.72;-0.749;-0.765;-0.258;-0.757;-0.939;-0.679;-0.695;-0.753;-0.586;-0.421;-0.669;-1.106;-1.041;-1.015;-0.652;-1.005;-0.986;-0.923;-0.984;-0.594;-0.846;-0.815;-0.64;0.276;0.369 0.957;0.976;0.948;0.974;0.979;0.975;0.985;0.965;0.947;0.98;0.952;0.957;0.965;0.955;0.973;0.978;0.976;0.964;0.974;0.982;0.987;0.981;0.975;0.977;0.988;0.978;0.982;0.982;0.977;0.978;0.986;0.96;0.964;0.965;0.958;0.94;0.861 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.21;7.97;7.96;7.11;7.1;8.7;8.18;10.55;9.81;11.81;12.38;12.49;10.38;11.94;12.58;12.78;12.01;12.15;14.84;12.99;14.36;13.45;13.45;13.3;12.52;12.17;12.01;11.89;12.05;11.1;11.65;11.33;10.53;10.9;11.72;12.55;10.65;10.49;10.03;9.73;10.02;10.82;11.19;9.32;9.6;8.93;8.52;9.65;10.98;8.62;8.68;9.03;9.53;8.58;9.06;12.41;13.15;14.82;14.67;12.18;9.58;9.75;8.62;8.02;10.57;16.4;7.95;7.12;7.62;6.93;7.2;5.56;6.89;13.82;14.44;15.14;15.08;14.21;13.69;11.83;11.98;17.02;17.66;17.64;16.85;17.6;19.46;18.6;19.33;12.48;12.38;12.8;11.79;11.85;11.87;11.4;12.18;13.35;12.65;13.41;15.0;16.14;16.96;14.95;15.19;16.59;15.64;16.28;14.4;14.22;13.35;13.63;11.52;11.23;10.68;9.28;9.82;9.42;9.01;8.36;7.83;7.84;7.92;7.41;9.43;7.61;7.43;7.4;7.32;7.91;6.64;7.02;8.36;6.97;8.75;7.67;8.74;8.81;8.8;8.76;9.48;11.13;12.89;11.9;10.4;8.69;8.81;8.9;9.0;9.17;10.18;10.1;8.46;8.24;7.68;8.97;8.62;10.37;9.94;12.73;7.3;7.11;6.67;6.89;6.69;6.11;8.33;7.21;6.76;6.67;6.7;6.54;6.43;6.94;5.89;5.31;5.72;5.9;4.71;6.05;6.82;6.12;6.89;7.71;7.14;8.74;9.89;9.46;5.45;6.0;6.16;5.65;6.55;5.86;8.44;7.32;11.38;5.33;5.94;5.91;5.72;5.88;6.93;5.5;5.71;5.51;6.31;4.91;4.67;3.28;4.85;5.85;8.49;5.24;4.97;4.72;5.3;5.67;5.17;5.37;5.88;6.2;5.75;5.43;5.29;6.15;4.22;6.03;6.52;6.91;5.97;6.68;8.15;9.18;10.65;6.95;4.43;6.01;6.12;6.0;5.9;6.91;7.86;6.34;5.92;5.65;6.21;6.26;5.91;6.9;7.87;9.35;6.14;6.88;6.94;7.7;7.04;9.57;11.08;12.82;12.65;12.76;15.07;17.76;6.22;7.79;7.83;8.62;8.06;9.39;11.46;13.81;15.97;8.64;8.93;9.39;9.15;8.54;12.59;13.62;14.56;15.55;13.45;13.4;13.17;15.55;16.27;16.73;16.85;20.29;17.43;17.61;17.56;18.21;17.45;18.48;20.14;20.3;20.01;21.73;20.71;22.31;23.87;24.66;23.81;23.91;25.91;27.47;27.23;28.7;28.58;28.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;5;7;7;8;7;12;7;8;9;9;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;10;6;13;12;12 12;8;4;6;6;7;6;11;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;9;5;12;11;11 12;8;4;6;6;7;6;11;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;9;5;12;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3MAK_A:TYR.5-.;3MAK_A:LEU.7-.;3MAK_A:GLY.9-.;3MAK_A:SER.10-.;3MAK_A:SER.11-.;3MAK_A:PRO.12-.;3MAK_A:CYS.13-.;3MAK_A:ARG.14-.;3MAK_A:SER.15-.;3MAK_A:VAL.16-.;3MAK_A:LEU.32-.;3MAK_A:LEU.34-.;3MAK_A:HIS.39-.;3MAK_A:LEU.40-.;3MAK_A:PHE.44-.;3MAK_A:ASN.48-.;3MAK_A:GLN.50-.;3MAK_A:HIS.51-.;3MAK_A:THR.52-.;3MAK_A:ILE.53-.;3MAK_A:PRO.54-.;3MAK_A:THR.55-.;3MAK_A:TRP.64-.;3MAK_A:GLU.65-.;3MAK_A:SER.66-.;3MAK_A:ARG.67-.;3MAK_A:ALA.68-.;3MAK_A:ILE.69-.;3MAK_A:GLN.70-.;3MAK_A:ASP.101-.;3MAK_A:MET.102-.;3MAK_A:TYR.106-.;3MAK_A:GLN.107-.;3MAK_A:ALA.110-.;3MAK_A:TYR.114-.;3MAK_A:PHE.118-.;3MAK_A:PHE.204-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 15.19;16.0;16.82;13.84;18.1;17.6;19.52;21.35;24.49;22.33;22.22;21.47;20.08;22.6;28.01;20.8;21.5;22.38;21.72;23.86 15.190000534057617;16.0;16.81999969482422;13.84000015258789;18.100000381469727;17.600000381469727;19.520000457763672;21.349998474121094;24.489999771118164;22.329999923706055;22.220001220703125;21.469999313354492;20.079999923706055;22.600000381469727;28.010000228881836;20.799999237060547;21.5;22.3799991607666;21.720001220703125;23.85999870300293 8.920000076293945;8.84000015258789;8.8100004196167;8.449999809265137;8.84000015258789;9.875;9.834999561309814;11.515000343322754;12.760000228881836;12.03000020980835;14.84000015258789;12.175000190734863;11.399999618530273;12.690000057220459;13.170000076293945;13.039999961853027;12.764999866485596;12.690000057220459;12.890000343322754;11.899999618530273 False 20.0 20.0 0.0 0.1437757015228271 0.1514375209808349 1.8 0.2000 0.16 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.68 0.96 1913.0 1.173522374550683 15.023058118211992 13.40999984741211 1.8 1.8 ? 3MAK True 0.04 False True 3MAK_GSH_B 3mak 2010-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 3mak__1__2.A__2.B 3mak 1 artifact 22 12 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 2.B A 2 3mak__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 6.954300000000001;-4.60675;22.1106 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 22 12 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_114_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 2.C A 3 2.A_53_51;2.A_66_64;2.A_114_112;2.A_39_37;2.A_67_65;2.A_65_63;2.A_51_49 1.A_99_97;1.A_103_101;1.A_104_102;2.A_10_8;2.A_11_9;2.A_12_10;2.A_13_11;2.A_34_32;2.A_39_37;2.A_40_38;2.A_50_48;2.A_51_49;2.A_52_50;2.A_53_51;2.A_54_52;2.A_64_62;2.A_65_63;2.A_66_64;2.A_67_65;2.A_102_100;2.A_106_104;2.A_114_112 15.0 2.97 18.0 1.23 23.0 ['O12,C1,CA1,N1', 'OE1,CD1,N2,CA2'] ['677', '1831'] ['118.17', '17.35'] ['48.89', '7.51'] ['0.04', '1.54'] ['4.28', '2.29'] ['-26.22', '-22.86'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.90', '8.28'] ['1.41', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.10', '0.01', '0.38'] ['2.23', '-2.46', '2.36'] ['120.99', '118.50', '120.93'] Pass GSH -228674 418 3UBL__C__GSH__B 0.879 0.125 58.52 1.0 40.0 1.0 A 241.0 C 2.0 . B False 0.123;0.145;0.125;0.127;0.156;0.127;0.172;0.187;0.177;0.118;0.177;0.173;0.227;0.257;0.129;0.245;0.085;0.126;0.095;0.14;0.115;0.142;0.108;0.129;0.151;0.163;0.188;0.186;0.194;0.161;0.105;0.16;0.105;0.255;0.128;0.186;0.162;0.159;0.103;0.105 0.13;0.537;-0.064;0.084;0.429;0.197;0.974;0.344;1.075;-0.207;1.132;0.96;1.793;1.69;0.18;2.349;-0.634;0.064;-0.342;-0.3;-0.268;0.417;-0.317;0.18;-0.071;0.699;1.226;1.299;1.35;0.065;-0.419;0.654;-0.626;2.55;0.065;1.229;0.695;0.73;-0.311;-0.779 0.958;0.953;0.977;0.967;0.941;0.967;0.971;0.975;0.989;0.918;0.962;0.952;0.878;0.957;0.879;0.933;0.956;0.95;0.964;0.907;0.979;0.984;0.971;0.952;0.914;0.982;0.995;0.991;0.984;0.947;0.949;0.969;0.927;0.917;0.932;0.976;0.972;0.959;0.933;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.88;43.85;48.52;42.37;52.68;53.34;50.78;49.96;50.0;45.76;46.11;49.78;51.14;54.7;54.66;55.02;55.79;47.61;46.61;47.88;45.25;41.9;46.83;43.39;47.84;47.67;43.31;51.87;66.23;65.87;65.77;42.66;41.38;45.05;34.61;39.84;43.37;45.05;40.25;50.24;51.11;49.83;55.6;39.76;38.92;39.26;39.73;40.07;35.72;39.38;39.26;36.57;34.42;35.21;36.26;35.82;41.42;43.21;38.73;37.41;37.28;41.8;41.37;40.47;36.64;34.13;59.93;59.98;63.38;53.67;59.58;67.78;64.64;57.44;62.75;64.31;61.56;58.44;62.85;62.05;63.31;64.37;58.77;64.17;65.69;63.55;64.41;64.27;67.2;63.16;65.41;57.98;63.34;65.47;68.03;69.56;62.3;63.0;64.28;56.82;56.9;67.07;64.45;63.29;59.88;62.04;66.16;65.33;69.24;61.39;68.4;64.38;54.98;59.78;59.02;55.66;57.23;63.73;60.34;60.06;51.43;49.7;50.28;47.99;42.78;48.93;53.23;51.87;52.02;54.09;55.08;54.21;60.87;40.09;47.07;46.92;51.07;54.84;51.17;48.96;47.81;46.99;44.16;63.82;63.18;63.93;53.79;49.17;44.15;42.16;44.86;43.09;47.75;44.03;48.82;38.9;40.04;43.99;39.4;39.82;37.11;34.9;35.6;37.19;42.71;39.8;43.33;35.49;44.23;37.47;40.84;43.87;45.84;41.76;40.69;48.22;45.69;46.3;49.73;47.33;42.25;38.9;39.28;38.5;41.83;44.33;52.61;51.01;50.47;36.46;37.4;40.7;35.87;39.4;40.0;38.28;39.58;35.61;32.92;34.13;36.48;34.81;36.04;33.29;34.13;34.75;33.65;35.93;33.89;32.72;30.09;40.49;43.28;42.72;47.72;47.12;46.11;46.5;48.99;52.83;47.82;55.96;53.2;54.23;55.42;50.09;51.25;54.92;54.34;54.44;59.63;56.61;60.16;59.75;62.38;63.98;65.58;63.3;69.95;76.59;76.96;66.44;69.23;61.05;70.97;68.24;64.88;64.14;84.59;86.43;89.29;90.04;86.81;88.74;88.5;85.17;46.02;48.26;50.29;51.08;47.2;46.01;47.01;46.05;53.49;54.34;40.89;44.15;44.95;42.6;43.05;45.17;44.16;40.86;44.85;46.28;44.02;38.39;47.64;41.97;37.72;45.51;49.71;52.3;54.03;49.66;51.14;55.99;48.55;51.13;53.27;49.0;45.38;42.91;51.15;48.81;53.69;49.73;57.06;56.4;60.7;59.89;58.39;60.46;60.41;60.53;64.48;65.17;70.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 5;6;9;7;9;13;8;10;8;9;6;8;7;10;12;9;7;9;5;10;9;8;8;12;10;7;5;6;9;10;9;9;12;9;11;8;9;8;13;10 4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;8;10;7;8;7;12;9 4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;8;10;7;8;7;12;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UBL_A:GLY.8-.;3UBL_A:ALA.9-.;3UBL_A:ILE.11-.;3UBL_A:SER.12-.;3UBL_A:ASN.13-.;3UBL_A:TYR.14-.;3UBL_A:VAL.15-.;3UBL_A:LYS.17-.;3UBL_A:VAL.18-.;3UBL_A:ILE.34-.;3UBL_A:ALA.35-.;3UBL_A:PRO.36-.;3UBL_A:SER.37-.;3UBL_A:GLN.38-.;3UBL_A:PHE.42-.;3UBL_A:LEU.43-.;3UBL_A:SER.46-.;3UBL_A:MET.48-.;3UBL_A:GLY.49-.;3UBL_A:LYS.50-.;3UBL_A:ILE.51-.;3UBL_A:PRO.52-.;3UBL_A:VAL.53-.;3UBL_A:PHE.62-.;3UBL_A:GLU.63-.;3UBL_A:SER.64-.;3UBL_A:GLY.65-.;3UBL_A:ALA.66-.;3UBL_A:ILE.67-.;3UBL_A:GLU.100-.;3UBL_A:ASP.104-.;3UBL_A:ILE.105-.;3UBL_A:ARG.108-.;3UBL_A:LEU.112-.;3UBL_A:HIS.161-.;3UBL_B:THR.97-.;3UBL_B:ILE.98-.;3UBL_B:THR.101-.;3UBL_B:TYR.102-.;3UBL_B:LYS.131-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 59.18;55.76;49.04;43.42;48.2;56.83;60.34;65.55;65.61;65.1;63.49;61.05;54.67;64.5;56.05;65.1;67.87;75.45;73.82;75.01 48.5;54.7400016784668;47.25;46.36000061035156;49.0;49.540000915527344;52.77000045776367;58.900001525878906;60.099998474121094;56.96000289916992;56.529998779296875;51.68000030517578;57.790000915527344;59.70000076293945;54.93000030517578;56.4900016784668;56.86000061035156;67.13999938964844;65.1199951171875;64.43000030517578 48.97500228881836;48.45000076293945;46.66499900817871;45.04999923706055;44.32999801635742;49.69499969482422;49.540000915527344;50.25;52.77000045776367;50.03499984741211;50.630001068115234;54.185001373291016;53.66999816894531;50.2400016784668;52.77000045776367;55.75;57.37500190734863;56.86000061035156;59.30000114440918;56.529998779296875 False 20.0 20.0 0.0 0.2608370780944824 1.8512787818908687 2.0 0.2353 0.2004 18.98 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.64 11.69 3634.0 2.242185334799581 56.05079069401373 49.46000289916992 2.0 1.94 1.2 3UBL True 0.0349 False True 3UBL_GSH_C 3ubl 2011-10-24 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.0 3ubl__1__1.A_1.B__1.C_1.K 3ubl 1 artifact 30 14 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.C;1.K A;A 2;6 3ubl__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 61.75215000000001;27.479699999999998;21.3873 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 14 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_14_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_102_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.Q;1.K A;A 7;6 1.B_102_100;1.B_131_122;1.A_51_49;1.A_64_62;1.A_65_63;1.A_50_48;1.A_63_61;1.A_38_36;1.A_14_12 1.A_12_10;1.A_13_11;1.A_14_12;1.A_17_15;1.A_36_34;1.A_37_35;1.A_38_36;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_100_98;1.A_108_106;1.B_97_95;1.B_101_99;1.B_102_100;1.B_131_122 15.0 2.76 18.0 1.45 23.0 ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00'] ['-2.69', '8.10', '7.22', '-2.09'] ['1.21', '1.39', '1.37', '1.23'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '85', '34', '303'] ['113.38', '124.09', '109.76', '114.19', '112.74'] ['3.41', '2.27', '2.06', '1.12', '3.47'] ['0.04', '0.00', '1.24', '0.07', '0.07'] ['2.25', '-2.66', '3.02', '2.28', '2.08'] ['121.05', '118.05', '115.98', '116.76', '119.98'] ['HA31'] ['1.93'] ['0.51'] ['79'] Some GSH -228675 419 3UBL__C__GSH__A 0.879 0.125 58.52 1.0 40.0 1.0 A 241.0 C 2.0 . A True 0.123;0.145;0.125;0.127;0.156;0.127;0.172;0.187;0.177;0.118;0.177;0.173;0.227;0.257;0.129;0.245;0.085;0.126;0.095;0.14;0.115;0.142;0.108;0.129;0.151;0.163;0.188;0.186;0.194;0.161;0.105;0.16;0.105;0.255;0.128;0.186;0.162;0.159;0.103;0.105;0.305 0.13;0.537;-0.064;0.084;0.429;0.197;0.974;0.344;1.075;-0.207;1.132;0.96;1.793;1.69;0.18;2.349;-0.634;0.064;-0.342;-0.3;-0.268;0.417;-0.317;0.18;-0.071;0.699;1.226;1.299;1.35;0.065;-0.419;0.654;-0.626;2.55;0.065;1.229;0.695;0.73;-0.311;-0.779;nan 0.958;0.953;0.977;0.967;0.941;0.967;0.971;0.975;0.989;0.918;0.962;0.952;0.878;0.957;0.879;0.933;0.956;0.95;0.964;0.907;0.979;0.984;0.971;0.952;0.914;0.982;0.995;0.991;0.984;0.947;0.949;0.969;0.927;0.917;0.932;0.976;0.972;0.959;0.933;0.951;0.687 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 41.88;43.85;48.52;42.37;52.68;53.34;50.78;49.96;50.0;45.76;46.11;49.78;51.14;54.7;54.66;55.02;55.79;47.61;46.61;47.88;45.25;41.9;46.83;43.39;47.84;47.67;43.31;51.87;66.23;65.87;65.77;42.66;41.38;45.05;34.61;39.84;43.37;45.05;40.25;50.24;51.11;49.83;55.6;39.76;38.92;39.26;39.73;40.07;35.72;39.38;39.26;36.57;34.42;35.21;36.26;35.82;41.42;43.21;38.73;37.41;37.28;41.8;41.37;40.47;36.64;34.13;59.93;59.98;63.38;53.67;59.58;67.78;64.64;57.44;62.75;64.31;61.56;58.44;62.85;62.05;63.31;64.37;58.77;64.17;65.69;63.55;64.41;64.27;67.2;63.16;65.41;57.98;63.34;65.47;68.03;69.56;62.3;63.0;64.28;56.82;56.9;67.07;64.45;63.29;59.88;62.04;66.16;65.33;69.24;61.39;68.4;64.38;54.98;59.78;59.02;55.66;57.23;63.73;60.34;60.06;51.43;49.7;50.28;47.99;42.78;48.93;53.23;51.87;52.02;54.09;55.08;54.21;60.87;40.09;47.07;46.92;51.07;54.84;51.17;48.96;47.81;46.99;44.16;63.82;63.18;63.93;53.79;49.17;44.15;42.16;44.86;43.09;47.75;44.03;48.82;38.9;40.04;43.99;39.4;39.82;37.11;34.9;35.6;37.19;42.71;39.8;43.33;35.49;44.23;37.47;40.84;43.87;45.84;41.76;40.69;48.22;45.69;46.3;49.73;47.33;42.25;38.9;39.28;38.5;41.83;44.33;52.61;51.01;50.47;36.46;37.4;40.7;35.87;39.4;40.0;38.28;39.58;35.61;32.92;34.13;36.48;34.81;36.04;33.29;34.13;34.75;33.65;35.93;33.89;32.72;30.09;40.49;43.28;42.72;47.72;47.12;46.11;46.5;48.99;52.83;47.82;55.96;53.2;54.23;55.42;50.09;51.25;54.92;54.34;54.44;59.63;56.61;60.16;59.75;62.38;63.98;65.58;63.3;69.95;76.59;76.96;66.44;69.23;61.05;70.97;68.24;64.88;64.14;84.59;86.43;89.29;90.04;86.81;88.74;88.5;85.17;46.02;48.26;50.29;51.08;47.2;46.01;47.01;46.05;53.49;54.34;40.89;44.15;44.95;42.6;43.05;45.17;44.16;40.86;44.85;46.28;44.02;38.39;47.64;41.97;37.72;45.51;49.71;52.3;54.03;49.66;51.14;55.99;48.55;51.13;53.27;49.0;45.38;42.91;51.15;48.81;53.69;49.73;57.06;56.4;60.7;59.89;58.39;60.46;60.41;60.53;64.48;65.17;70.12;55.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 5;6;9;7;9;13;8;10;8;9;6;8;7;10;12;9;7;9;5;10;9;8;8;12;10;7;5;6;9;10;9;9;12;9;11;8;9;8;13;10;1 4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;8;10;7;8;7;12;9;1 4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;8;10;7;8;7;12;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ignored'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UBL_A:GLY.8-.;3UBL_A:ALA.9-.;3UBL_A:ILE.11-.;3UBL_A:SER.12-.;3UBL_A:ASN.13-.;3UBL_A:TYR.14-.;3UBL_A:VAL.15-.;3UBL_A:LYS.17-.;3UBL_A:VAL.18-.;3UBL_A:ILE.34-.;3UBL_A:ALA.35-.;3UBL_A:PRO.36-.;3UBL_A:SER.37-.;3UBL_A:GLN.38-.;3UBL_A:PHE.42-.;3UBL_A:LEU.43-.;3UBL_A:SER.46-.;3UBL_A:MET.48-.;3UBL_A:GLY.49-.;3UBL_A:LYS.50-.;3UBL_A:ILE.51-.;3UBL_A:PRO.52-.;3UBL_A:VAL.53-.;3UBL_A:PHE.62-.;3UBL_A:GLU.63-.;3UBL_A:SER.64-.;3UBL_A:GLY.65-.;3UBL_A:ALA.66-.;3UBL_A:ILE.67-.;3UBL_A:GLU.100-.;3UBL_A:ASP.104-.;3UBL_A:ILE.105-.;3UBL_A:ARG.108-.;3UBL_A:LEU.112-.;3UBL_A:HIS.161-.;3UBL_B:THR.97-.;3UBL_B:ILE.98-.;3UBL_B:THR.101-.;3UBL_B:TYR.102-.;3UBL_B:LYS.131-.;3UBL_K:UNX..-A 1.0 0.0 0.0 1.0 1.0 False False C . 2.0 20.0 20.0 20.0 False 48.5;54.74;47.25;46.36;49.0;49.54;52.77;58.9;60.1;56.96;56.53;51.68;57.79;59.7;54.93;56.49;56.86;67.14;65.12;64.43 48.5;54.7400016784668;47.25;46.36000061035156;49.0;49.540000915527344;52.77000045776367;58.900001525878906;60.099998474121094;56.96000289916992;56.529998779296875;51.68000030517578;57.790000915527344;59.70000076293945;54.93000030517578;56.4900016784668;56.86000061035156;67.13999938964844;65.1199951171875;64.43000030517578 48.97500228881836;48.45000076293945;46.66499900817871;45.04999923706055;44.32999801635742;49.69499969482422;49.540000915527344;50.25;52.77000045776367;50.03499984741211;50.630001068115234;54.185001373291016;53.66999816894531;50.2400016784668;52.77000045776367;55.75;57.37500190734863;56.86000061035156;59.30000114440918;56.529998779296875 False 20.0 20.0 0.0 0.2462451457977295 1.8512787818908687 2.0 0.2353 0.2004 18.98 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.64 11.69 3634.0 2.242185334799581 56.05079069401373 49.46000289916992 2.0 1.94 1.2 3UBL True 0.0349 False True 3UBL_GSH_C 3ubl 2011-10-24 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.0 3ubl__1__1.A_1.B__1.C_1.K 3ubl 1 artifact 30 14 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.C;1.K A;A 2;6 3ubl__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 61.75215000000001;27.479699999999998;21.3873 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 14 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_14_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_102_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.Q;1.K A;A 7;6 1.B_102_100;1.B_131_122;1.A_51_49;1.A_64_62;1.A_65_63;1.A_50_48;1.A_63_61;1.A_38_36;1.A_14_12 1.A_12_10;1.A_13_11;1.A_14_12;1.A_17_15;1.A_36_34;1.A_37_35;1.A_38_36;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_100_98;1.A_108_106;1.B_97_95;1.B_101_99;1.B_102_100;1.B_131_122 14.0 2.76 18.0 1.63 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['86.00', '59.21'] ['12.05', '51.80'] ['17.91', '12.30'] ['0.00', '0.00'] ['152.23', '31.13'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.69', '8.02', '7.10', '-2.09'] ['1.21', '1.39', '1.37', '1.23'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.09', '0.00', '1.29', '2.20', '0.02'] ['2.32', '-2.69', '-2.58', '-4.72', '2.00'] ['121.27', '117.98', '107.60', '108.89', '119.70'] ['HA31'] ['1.88'] ['0.54'] ['67'] Some GSH -228677 421 3UBL__L__GSH__B 0.864 0.142 53.27 1.0 40.0 1.0 B 241.0 L 2.0 . B False 0.148;0.171;0.148;0.112;0.15;0.094;0.113;0.123;0.104;0.107;0.127;0.157;0.146;0.145;0.135;0.128;0.115;0.136;0.17;0.131;0.102;0.142;0.084;0.097;0.104;0.151;0.086;0.095;0.112;0.114;0.156;0.124;0.132;0.14;0.101;0.15;0.105;0.149;0.168;0.125 0.527;0.879;0.527;-0.121;-0.163;-0.504;-0.039;0.128;-0.494;-0.258;-0.032;0.831;0.45;-0.232;0.228;-0.002;-0.02;0.312;0.819;-0.18;-0.378;0.272;-0.651;-0.468;-0.191;-0.149;-0.863;-0.406;-0.236;-0.13;-0.003;0.032;0.282;0.444;-0.555;-0.084;-0.419;0.428;0.304;0.015 0.965;0.977;0.965;0.95;0.959;0.974;0.98;0.981;0.968;0.967;0.961;0.97;0.967;0.986;0.985;0.96;0.981;0.977;0.927;0.924;0.956;0.957;0.968;0.969;0.975;0.921;0.975;0.979;0.97;0.964;0.969;0.989;0.982;0.993;0.978;0.931;0.923;0.913;0.871;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.34;41.0;36.81;39.8;43.12;43.39;40.67;41.88;42.88;47.06;44.66;42.57;37.35;47.0;37.85;44.88;48.68;45.46;49.58;50.67;50.55;51.61;44.18;46.92;53.49;54.91;46.5;40.4;42.32;44.55;40.52;38.08;40.22;46.27;51.39;53.2;49.53;46.42;46.63;49.8;55.99;50.3;52.89;40.35;42.26;43.78;42.53;42.43;46.52;50.08;50.63;52.76;52.91;36.51;39.36;43.84;42.4;39.22;43.25;47.74;44.56;46.15;43.56;48.7;49.11;49.44;49.08;50.99;49.74;48.62;45.96;44.48;43.94;39.02;43.48;46.67;42.18;44.98;37.45;38.77;45.6;64.11;70.7;75.51;37.83;34.27;39.24;33.66;33.1;41.98;43.25;48.18;44.73;45.81;48.77;68.99;34.54;31.96;31.39;35.96;37.79;33.14;34.75;34.49;36.53;38.0;36.83;37.68;38.22;38.94;36.03;37.69;32.61;34.11;31.93;35.43;33.71;37.21;34.67;51.93;51.09;48.02;53.44;53.11;56.47;56.91;62.09;46.1;48.13;45.5;47.17;49.82;47.66;46.53;55.65;58.53;48.58;50.21;49.72;54.99;58.58;58.73;57.39;59.82;67.65;56.91;54.53;57.57;56.31;51.6;55.06;54.76;50.33;50.52;56.3;55.92;56.09;51.97;53.38;56.06;55.69;46.93;50.64;45.24;47.53;53.77;53.31;53.05;50.43;49.07;51.81;51.05;53.77;49.26;49.73;47.11;50.04;48.32;47.89;44.09;46.49;44.33;42.21;46.07;49.4;51.35;57.13;41.36;46.67;49.08;46.01;45.45;41.69;41.14;42.54;46.32;51.96;57.09;47.21;52.32;39.36;39.18;37.78;39.44;34.14;40.93;49.16;43.46;36.01;33.3;41.14;41.23;34.42;28.2;31.03;38.09;37.0;39.34;38.81;46.09;36.97;33.81;37.27;35.79;44.63;41.52;42.0;40.84;36.49;40.27;34.74;43.33;38.2;33.73;41.48;33.02;39.38;34.93;43.73;50.5;52.23;53.02;35.31;36.81;39.49;32.95;39.59;37.27;37.07;37.16;32.69;37.41;33.96;34.03;31.86;36.7;33.43;33.49;35.08;33.12;32.26;37.45;38.61;31.63;38.64;45.54;46.79;51.64;49.09;43.64;46.5;48.5;47.88;47.15;54.86;58.24;60.32;58.78;54.89;59.38;61.92;55.93;59.65;66.73;71.57;74.24;64.51;65.81;60.4;69.27;75.05;78.03;82.19;86.72;76.43;73.76;74.67;83.52;86.87;83.89;86.67;39.67;37.96;44.02;44.66;40.76;48.46;50.42;42.01;51.92;47.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 8;9;8;13;10;11;5;6;9;7;9;13;8;10;8;9;6;8;7;10;12;9;7;9;5;10;9;8;8;12;10;7;5;6;9;10;9;9;12;11 7;8;7;12;9;10;4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;10 7;8;7;12;9;10;4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UBL_A:THR.97-.;3UBL_A:ILE.98-.;3UBL_A:THR.101-.;3UBL_A:TYR.102-.;3UBL_A:LYS.131-.;3UBL_B:HIS.7-.;3UBL_B:GLY.8-.;3UBL_B:ALA.9-.;3UBL_B:ILE.11-.;3UBL_B:SER.12-.;3UBL_B:ASN.13-.;3UBL_B:TYR.14-.;3UBL_B:VAL.15-.;3UBL_B:LYS.17-.;3UBL_B:VAL.18-.;3UBL_B:ILE.34-.;3UBL_B:ALA.35-.;3UBL_B:PRO.36-.;3UBL_B:SER.37-.;3UBL_B:GLN.38-.;3UBL_B:PHE.42-.;3UBL_B:LEU.43-.;3UBL_B:SER.46-.;3UBL_B:MET.48-.;3UBL_B:GLY.49-.;3UBL_B:LYS.50-.;3UBL_B:ILE.51-.;3UBL_B:PRO.52-.;3UBL_B:VAL.53-.;3UBL_B:PHE.62-.;3UBL_B:GLU.63-.;3UBL_B:SER.64-.;3UBL_B:GLY.65-.;3UBL_B:ALA.66-.;3UBL_B:ILE.67-.;3UBL_B:GLU.100-.;3UBL_B:ASP.104-.;3UBL_B:ILE.105-.;3UBL_B:ARG.108-.;3UBL_B:HIS.161-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 20.0 False 46.85;55.05;52.08;47.88;45.3;56.89;54.98;54.63;54.42;59.25;57.79;54.31;46.1;60.69;64.44;55.81;61.71;68.47;71.06;71.55 47.189998626708984;53.32999801635742;51.619998931884766;45.02000045776367;44.64999771118164;54.02000045776367;41.36000061035156;44.95000076293945;38.84000015258789;41.36000061035156;49.56999969482422;34.849998474121094;49.26000213623047;52.34000015258789;56.040000915527344;49.25;50.290000915527344;60.880001068115234;62.93000030517578;63.94000244140625 43.68499946594238;42.540000915527344;41.36000061035156;41.36000061035156;40.59499931335449;44.599998474121094;43.94000244140625;44.980003356933594;46.599998474121094;44.980003356933594;46.0099983215332;46.529998779296875;46.295000076293945;45.54999923706055;46.31999969482422;46.66999816894531;49.08000183105469;49.400001525878906;49.400001525878906;49.720001220703125 False 20.0 20.0 0.0 0.2370421886444091 1.8512787818908687 2.0 0.2353 0.2004 18.98 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.64 11.69 3634.0 2.242185334799581 56.05079069401373 49.46000289916992 2.0 1.94 1.2 3UBL True 0.0349 False True 3UBL_GSH_L 3ubl 2011-10-24 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.0 3ubl__1__1.A_1.B__1.L_1.P 3ubl 1 artifact 33 15 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.L;1.P B;B 2;6 3ubl__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 52.783699999999996;9.0775;29.89995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 15 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_49_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_14_type:hydrophobic_contacts;1.B_14_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_131_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.R;1.P B;B 7;6 1.B_51_49;1.B_49_47;1.B_65_63;1.B_17_15;1.B_38_36;1.B_63_61;1.B_64_62;1.B_50_48;1.B_14_12;1.A_131_127 1.A_97_95;1.A_101_99;1.A_102_100;1.A_131_127;1.B_11_9;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_17_15;1.B_36_34;1.B_37_35;1.B_38_36;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_67_65;1.B_100_98;1.B_108_106 15.0 2.9 18.0 2.35 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['65.00', '44.46'] ['37.82', '18.01'] ['1.62', '0.09'] ['4.90', '4.86'] ['157.21', '131.76'] ['O12,C1', 'OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2', 'O32,C3'] ['7199', '10000', '34', '10000', '136', '9831'] ['1.30', '1.23', '1.53', '1.23', '1.81', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.01', '0.00'] ['-2.60', '8.14', '3.44', '7.33', '2.00', '-2.15'] ['1.22', '1.39', '1.56', '1.38', '1.85', '1.23'] ['O12,C1,CA1', 'O12,C1,O11', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '3342', '85', '366', '1637', '34', '303', '9832'] ['113.38', '124.09', '111.16', '109.76', '116.54', '122.99', '114.19', '112.74', '123.30'] ['3.41', '2.27', '2.72', '2.06', '2.02', '2.15', '1.12', '3.47', '2.49'] ['0.04', '0.01', '0.04', '3.47', '0.05', '0.23', '4.66', '0.01', '0.03'] ['2.38', '-2.32', '-2.57', '5.30', '2.16', '-2.93', '6.36', '2.82', '-2.85'] ['121.50', '118.83', '104.16', '120.70', '120.91', '116.70', '121.34', '122.55', '116.19'] Some GSH -228678 422 3UBL__L__GSH__A 0.864 0.142 53.27 1.0 40.0 1.0 B 241.0 L 2.0 . A True 0.148;0.171;0.148;0.112;0.15;0.094;0.113;0.123;0.104;0.107;0.127;0.157;0.146;0.145;0.135;0.128;0.115;0.136;0.17;0.131;0.102;0.142;0.084;0.097;0.104;0.151;0.086;0.095;0.112;0.114;0.156;0.124;0.132;0.14;0.101;0.15;0.105;0.149;0.168;0.125;0.479 0.527;0.879;0.527;-0.121;-0.163;-0.504;-0.039;0.128;-0.494;-0.258;-0.032;0.831;0.45;-0.232;0.228;-0.002;-0.02;0.312;0.819;-0.18;-0.378;0.272;-0.651;-0.468;-0.191;-0.149;-0.863;-0.406;-0.236;-0.13;-0.003;0.032;0.282;0.444;-0.555;-0.084;-0.419;0.428;0.304;0.015;nan 0.965;0.977;0.965;0.95;0.959;0.974;0.98;0.981;0.968;0.967;0.961;0.97;0.967;0.986;0.985;0.96;0.981;0.977;0.927;0.924;0.956;0.957;0.968;0.969;0.975;0.921;0.975;0.979;0.97;0.964;0.969;0.989;0.982;0.993;0.978;0.931;0.923;0.913;0.871;0.966;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 37.34;41.0;36.81;39.8;43.12;43.39;40.67;41.88;42.88;47.06;44.66;42.57;37.35;47.0;37.85;44.88;48.68;45.46;49.58;50.67;50.55;51.61;44.18;46.92;53.49;54.91;46.5;40.4;42.32;44.55;40.52;38.08;40.22;46.27;51.39;53.2;49.53;46.42;46.63;49.8;55.99;50.3;52.89;40.35;42.26;43.78;42.53;42.43;46.52;50.08;50.63;52.76;52.91;36.51;39.36;43.84;42.4;39.22;43.25;47.74;44.56;46.15;43.56;48.7;49.11;49.44;49.08;50.99;49.74;48.62;45.96;44.48;43.94;39.02;43.48;46.67;42.18;44.98;37.45;38.77;45.6;64.11;70.7;75.51;37.83;34.27;39.24;33.66;33.1;41.98;43.25;48.18;44.73;45.81;48.77;68.99;34.54;31.96;31.39;35.96;37.79;33.14;34.75;34.49;36.53;38.0;36.83;37.68;38.22;38.94;36.03;37.69;32.61;34.11;31.93;35.43;33.71;37.21;34.67;51.93;51.09;48.02;53.44;53.11;56.47;56.91;62.09;46.1;48.13;45.5;47.17;49.82;47.66;46.53;55.65;58.53;48.58;50.21;49.72;54.99;58.58;58.73;57.39;59.82;67.65;56.91;54.53;57.57;56.31;51.6;55.06;54.76;50.33;50.52;56.3;55.92;56.09;51.97;53.38;56.06;55.69;46.93;50.64;45.24;47.53;53.77;53.31;53.05;50.43;49.07;51.81;51.05;53.77;49.26;49.73;47.11;50.04;48.32;47.89;44.09;46.49;44.33;42.21;46.07;49.4;51.35;57.13;41.36;46.67;49.08;46.01;45.45;41.69;41.14;42.54;46.32;51.96;57.09;47.21;52.32;39.36;39.18;37.78;39.44;34.14;40.93;49.16;43.46;36.01;33.3;41.14;41.23;34.42;28.2;31.03;38.09;37.0;39.34;38.81;46.09;36.97;33.81;37.27;35.79;44.63;41.52;42.0;40.84;36.49;40.27;34.74;43.33;38.2;33.73;41.48;33.02;39.38;34.93;43.73;50.5;52.23;53.02;35.31;36.81;39.49;32.95;39.59;37.27;37.07;37.16;32.69;37.41;33.96;34.03;31.86;36.7;33.43;33.49;35.08;33.12;32.26;37.45;38.61;31.63;38.64;45.54;46.79;51.64;49.09;43.64;46.5;48.5;47.88;47.15;54.86;58.24;60.32;58.78;54.89;59.38;61.92;55.93;59.65;66.73;71.57;74.24;64.51;65.81;60.4;69.27;75.05;78.03;82.19;86.72;76.43;73.76;74.67;83.52;86.87;83.89;86.67;39.67;37.96;44.02;44.66;40.76;48.46;50.42;42.01;51.92;47.21;55.69 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 8;9;8;13;10;11;5;6;9;7;9;13;8;10;8;9;6;8;7;10;12;9;7;9;5;10;9;8;8;12;10;7;5;6;9;10;9;9;12;11;1 7;8;7;12;9;10;4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;10;1 7;8;7;12;9;10;4;5;8;6;8;12;7;9;7;8;5;7;6;9;11;8;6;8;4;9;8;7;7;11;9;6;4;5;8;9;8;8;11;10;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ignored'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UBL_A:THR.97-.;3UBL_A:ILE.98-.;3UBL_A:THR.101-.;3UBL_A:TYR.102-.;3UBL_A:LYS.131-.;3UBL_B:HIS.7-.;3UBL_B:GLY.8-.;3UBL_B:ALA.9-.;3UBL_B:ILE.11-.;3UBL_B:SER.12-.;3UBL_B:ASN.13-.;3UBL_B:TYR.14-.;3UBL_B:VAL.15-.;3UBL_B:LYS.17-.;3UBL_B:VAL.18-.;3UBL_B:ILE.34-.;3UBL_B:ALA.35-.;3UBL_B:PRO.36-.;3UBL_B:SER.37-.;3UBL_B:GLN.38-.;3UBL_B:PHE.42-.;3UBL_B:LEU.43-.;3UBL_B:SER.46-.;3UBL_B:MET.48-.;3UBL_B:GLY.49-.;3UBL_B:LYS.50-.;3UBL_B:ILE.51-.;3UBL_B:PRO.52-.;3UBL_B:VAL.53-.;3UBL_B:PHE.62-.;3UBL_B:GLU.63-.;3UBL_B:SER.64-.;3UBL_B:GLY.65-.;3UBL_B:ALA.66-.;3UBL_B:ILE.67-.;3UBL_B:GLU.100-.;3UBL_B:ASP.104-.;3UBL_B:ILE.105-.;3UBL_B:ARG.108-.;3UBL_B:HIS.161-.;3UBL_P:UNX..-A 1.0 0.0 0.0 1.0 1.0 False False L . 2.0 20.0 20.0 20.0 False 47.19;53.33;51.62;45.02;44.65;54.02;41.36;44.95;38.84;41.36;49.57;34.85;49.26;52.34;56.04;49.25;50.29;60.88;62.93;63.94 47.189998626708984;53.32999801635742;51.619998931884766;45.02000045776367;44.64999771118164;54.02000045776367;41.36000061035156;44.95000076293945;38.84000015258789;41.36000061035156;49.56999969482422;34.849998474121094;49.26000213623047;52.34000015258789;56.040000915527344;49.25;50.290000915527344;60.880001068115234;62.93000030517578;63.94000244140625 43.68499946594238;42.540000915527344;41.36000061035156;41.36000061035156;40.59499931335449;44.599998474121094;43.94000244140625;44.980003356933594;46.599998474121094;44.980003356933594;46.0099983215332;46.529998779296875;46.295000076293945;45.54999923706055;46.31999969482422;46.66999816894531;49.08000183105469;49.400001525878906;49.400001525878906;49.720001220703125 False 20.0 20.0 0.0 0.2207705974578857 1.8512787818908687 2.0 0.2353 0.2004 18.98 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.64 11.69 3634.0 2.242185334799581 56.05079069401373 49.46000289916992 2.0 1.94 1.2 3UBL True 0.0349 False True 3UBL_GSH_L 3ubl 2011-10-24 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.0 3ubl__1__1.A_1.B__1.L_1.P 3ubl 1 artifact 33 15 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.L;1.P B;B 2;6 3ubl__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 52.783699999999996;9.0775;29.89995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 15 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_49_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_14_type:hydrophobic_contacts;1.B_14_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_131_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q8F2Y8 1.R;1.P B;B 7;6 1.B_51_49;1.B_49_47;1.B_65_63;1.B_17_15;1.B_38_36;1.B_63_61;1.B_64_62;1.B_50_48;1.B_14_12;1.A_131_127 1.A_97_95;1.A_101_99;1.A_102_100;1.A_131_127;1.B_11_9;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_17_15;1.B_36_34;1.B_37_35;1.B_38_36;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_67_65;1.B_100_98;1.B_108_106 15.0 2.71 18.0 1.39 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['64.27', '89.94', '55.70'] ['35.71', '13.18', '51.80'] ['0.72', '13.76', '8.79'] ['3.54', '0.00', '1.72'] ['154.87', '156.37', '34.65'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.56', '8.15', '6.75', '-2.14'] ['1.22', '1.39', '1.36', '1.23'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '85', '303', '9832'] ['113.38', '124.09', '111.28', '109.76', '112.74', '123.30'] ['3.41', '2.27', '1.43', '2.06', '3.47', '2.49'] ['0.07', '0.00', '0.81', '0.18', '0.22', '0.01'] ['2.42', '-2.38', '-2.24', '2.18', '2.69', '-2.48'] ['121.63', '118.68', '108.08', '114.26', '122.07', '117.11'] Some GSH -267953 140 4IEL__D__GSH 0.791 0.241 53.82 1.0 20.0 1.0 A 301.0 D 3.0 . True 0.092;0.15;0.063;0.098;0.066;0.086;0.069;0.082;0.072;0.143;0.084;0.274;0.277;0.174;0.11;0.089;0.117;0.107;0.079;0.072;0.082;0.106;0.111;0.058;0.132;0.108;0.102;0.106;0.094;0.108;0.099;0.252;0.092;0.124;0.098;0.21;0.273;0.067;0.091 0.049;0.31;-0.914;0.091;-0.581;-0.299;-0.57;-0.313;-0.729;0.2;-0.261;5.626;3.662;2.312;0.162;-0.213;0.537;0.254;-0.392;-0.437;-0.313;0.596;-0.24;-0.735;0.555;0.352;0.128;-0.129;0.088;0.227;-0.034;2.266;0.177;0.783;0.216;2.95;2.616;-0.812;-0.051 0.945;0.921;0.97;0.916;0.95;0.953;0.941;0.953;0.946;0.968;0.979;0.816;0.514;0.855;0.851;0.911;0.918;0.967;0.91;0.951;0.95;0.962;0.923;0.983;0.953;0.978;0.955;0.94;0.924;0.878;0.862;0.859;0.863;0.845;0.944;0.84;0.743;0.963;0.906 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.51;27.68;28.85;30.21;30.5;33.79;28.84;32.2;35.51;43.35;54.47;60.89;58.61;24.92;22.99;27.5;27.32;35.39;36.32;37.26;41.02;29.9;28.96;23.64;28.35;31.53;30.76;34.24;27.34;27.82;27.04;22.68;28.27;24.99;23.98;21.86;20.5;22.21;26.95;26.12;25.8;28.93;22.78;21.49;23.64;23.29;20.96;31.58;23.11;28.81;23.24;20.03;23.38;20.86;24.98;28.93;25.38;20.11;17.0;18.52;19.97;21.12;21.99;23.45;20.96;20.96;24.39;21.9;19.53;15.15;19.9;18.35;17.79;19.2;21.57;19.83;17.45;18.36;19.9;22.7;17.38;18.13;18.44;17.13;38.61;37.62;49.82;48.49;35.37;32.23;36.86;44.41;38.51;43.57;49.28;47.51;50.23;47.42;57.16;63.1;64.01;60.73;51.62;50.44;46.58;42.45;49.92;48.35;48.59;42.74;41.97;39.54;41.93;33.91;29.48;29.52;33.66;29.39;27.56;28.86;30.22;29.59;35.12;33.57;32.73;35.39;35.89;33.82;38.51;28.06;32.45;32.52;34.65;36.08;33.48;35.62;30.75;32.24;40.48;42.34;48.28;39.84;30.81;35.29;28.94;28.2;31.38;29.53;24.33;26.35;22.75;22.78;26.89;24.1;23.16;25.97;22.28;21.54;28.08;28.84;30.43;33.14;31.56;22.02;20.3;20.53;22.81;21.36;23.31;25.75;22.41;26.02;21.11;25.98;24.77;24.95;26.17;22.0;18.74;18.03;16.29;19.78;30.78;29.39;34.61;36.67;20.99;20.71;19.04;16.83;18.04;21.01;19.37;15.99;15.66;15.4;20.02;19.42;19.1;20.44;15.78;15.21;14.36;15.11;17.53;24.1;15.21;16.9;15.65;15.46;14.19;14.83;15.8;16.63;19.6;21.48;22.58;23.66;26.29;19.94;21.73;19.35;19.79;22.88;22.58;20.86;24.32;28.7;24.76;27.8;40.55;51.15;37.78;42.95;25.28;24.92;33.44;29.92;25.71;29.83;32.11;31.02;25.17;27.62;34.84;38.19;35.97;50.06;62.14;70.45;71.8;71.86;72.51;30.91;32.51;30.79;32.62;27.94;27.07;31.11;32.93;31.68;26.43;26.69;31.66;27.18;26.05;35.78;35.46;37.62;38.37;37.75;41.87;39.81;35.37;34.06;40.41;34.49;34.0;29.83;32.76;31.14;31.66;29.72;29.97;44.03;48.08;49.68;53.19;50.59;56.96;55.78;59.85;41.63;49.48;57.48;56.29;47.88;49.95;50.53;57.35;62.65;61.72;60.36;22.65;21.61;26.49;24.6;22.93;22.01;23.34;22.38;21.4;25.2;28.09;29.85;21.07;29.27;29.91;23.37;32.94;26.93;29.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;9;8;7;9;9;8;12;10;8;15;5;13;9;9;5;9;8;8;8;15;10;7;9;8;9;10;5;7;9;12;15;8;12;9;12;12;8 4;9;8;7;6;8;8;7;11;9;7;14;4;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;6;8;11;14;7;11;8;11;11;8 4;9;8;7;6;8;8;7;11;9;7;14;4;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;6;8;11;14;7;11;8;11;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IEL_A:GLY.28-.;4IEL_A:LYS.29-.;4IEL_A:ILE.30-.;4IEL_A:PRO.31-.;4IEL_A:SER.32-.;4IEL_A:ILE.33-.;4IEL_A:ASN.34-.;4IEL_A:VAL.35-.;4IEL_A:ARG.36-.;4IEL_A:LYS.37-.;4IEL_A:VAL.38-.;4IEL_A:TRP.54-.;4IEL_A:GLY.55-.;4IEL_A:TYR.66-.;4IEL_A:ASN.70-.;4IEL_A:ASN.72-.;4IEL_A:GLY.73-.;4IEL_A:LEU.74-.;4IEL_A:VAL.75-.;4IEL_A:PRO.76-.;4IEL_A:VAL.77-.;4IEL_A:TRP.86-.;4IEL_A:GLU.87-.;4IEL_A:SER.88-.;4IEL_A:ASN.89-.;4IEL_A:THR.90-.;4IEL_A:ILE.91-.;4IEL_A:GLN.122-.;4IEL_A:GLY.123-.;4IEL_A:SER.124-.;4IEL_A:ASN.127-.;4IEL_A:ARG.128-.;4IEL_A:TRP.130-.;4IEL_A:VAL.131-.;4IEL_A:PHE.134-.;4IEL_A:LEU.135-.;4IEL_A:ARG.139-.;4IEL_A:ARG.193-.;4IEL_A:PRO.229-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 37.39;42.08;36.73;36.75;25.55;48.67;56.72;60.01;64.64;61.85;67.2;64.19;63.41;68.62;67.67;62.06;58.97;55.12;37.98;60.75 37.38999938964844;42.08000183105469;36.72999954223633;36.75;25.549999237060547;48.66999816894531;56.720001220703125;60.0099983215332;64.63999938964844;61.849998474121094;67.19999694824219;64.18999481201172;63.40999984741211;68.6199951171875;67.66999816894531;62.060001373291016;58.970001220703125;55.119998931884766;37.980003356933594;60.75 28.755000114440918;26.889999389648438;25.674999237060547;24.989999771118164;24.100000381469727;29.710000038146973;30.170000076293945;35.290000915527344;36.08000183105469;34.64999771118164;31.479999542236328;30.77999973297119;28.349998474121094;34.64999771118164;35.619998931884766;30.389999389648438;29.829999923706055;29.869999885559082;29.369998931884766;31.68000030517578 False 20.0 20.0 0.0 0.2409248352050781 0.5712237358093262 1.6 0.2162 0.1865 4.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 6.44 3685.0 1.226222687293569 28.737558722170856 26.295000076293945 1.6 1.6 1.100 4IEL True 0.0297 False False 4IEL_GSH_D 4iel 2012-12-13 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4iel__1__1.A_2.A__1.D 4iel 1 artifact 27 16 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.D A 3 4iel__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 42.66369999999999;71.67635;44.848349999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 16 1.A_75_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_193_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_193_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_139_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_139_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_139_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_124_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.G A 5 2.A_124_95;1.A_33_11;1.A_37_15;1.A_75_46;1.A_87_58;1.A_127_98;1.A_193_161;1.A_139_110;1.A_89_60;1.A_88_59;1.A_34_12 1.A_29_7;1.A_31_9;1.A_32_10;1.A_33_11;1.A_34_12;1.A_35_13;1.A_36_14;1.A_37_15;1.A_73_44;1.A_74_45;1.A_75_46;1.A_76_47;1.A_86_57;1.A_87_58;1.A_88_59;1.A_89_60;1.A_123_94;1.A_127_98;1.A_130_101;1.A_134_105;1.A_135_106;1.A_139_110;1.A_193_161;1.A_229_197;2.A_120_91;2.A_124_95;2.A_125_96 15.0 2.39 18.0 2.05 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '367', '928', '1831', '285', '285'] ['50.01', '49.56', '69.16', '63.15', '172.01', '173.17', '88.54', '87.16'] ['32.75', '30.03', '32.73', '32.32', '8.40', '9.24', '18.92', '18.24'] ['8.96', '1.13', '2.57', '1.50', '5.34', '0.10', '14.86', '10.99'] ['3.64', '2.22', '4.76', '1.36', '0.11', '0.22', '0.00', '0.00'] ['-50.88', '130.13', '-155.61', '151.18', '1.26', '-179.53', '-107.32', '74.99'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.01', '0.01'] ['6.43', '-3.05', '6.00'] ['1.47', '1.49', '1.46'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '372', '2669', '471', '1899', '366', '34', '303'] ['113.38', '113.04', '122.02', '115.83', '122.95', '116.54', '114.19', '112.74'] ['3.41', '2.23', '1.83', '1.73', '1.69', '2.02', '1.12', '3.47'] ['0.07', '0.18', '0.01', '2.21', '0.00', '1.13', '2.68', '0.07'] ['2.32', '-2.49', '-2.09', '4.28', '-2.60', '2.90', '-5.14', '2.01'] ['121.29', '107.47', '118.19', '123.25', '118.56', '122.39', '108.42', '119.74'] ['HA31', 'HA32'] ['1.71', '1.95'] ['0.73', '0.67'] ['3', '4'] Fail GSH -267954 141 4IEL__D__GSH 0.791 0.241 53.82 1.0 20.0 1.0 A 301.0 D 3.0 . True 0.092;0.15;0.063;0.098;0.066;0.086;0.069;0.082;0.072;0.143;0.084;0.274;0.277;0.174;0.11;0.089;0.117;0.107;0.079;0.072;0.082;0.106;0.111;0.058;0.132;0.108;0.102;0.106;0.094;0.108;0.099;0.252;0.092;0.124;0.098;0.21;0.273;0.067;0.091 0.049;0.31;-0.914;0.091;-0.581;-0.299;-0.57;-0.313;-0.729;0.2;-0.261;5.626;3.662;2.312;0.162;-0.213;0.537;0.254;-0.392;-0.437;-0.313;0.596;-0.24;-0.735;0.555;0.352;0.128;-0.129;0.088;0.227;-0.034;2.266;0.177;0.783;0.216;2.95;2.616;-0.812;-0.051 0.945;0.921;0.97;0.916;0.95;0.953;0.941;0.953;0.946;0.968;0.979;0.816;0.514;0.855;0.851;0.911;0.918;0.967;0.91;0.951;0.95;0.962;0.923;0.983;0.953;0.978;0.955;0.94;0.924;0.878;0.862;0.859;0.863;0.845;0.944;0.84;0.743;0.963;0.906 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.51;27.68;28.85;30.21;30.5;33.79;28.84;32.2;35.51;43.35;54.47;60.89;58.61;24.92;22.99;27.5;27.32;35.39;36.32;37.26;41.02;29.9;28.96;23.64;28.35;31.53;30.76;34.24;27.34;27.82;27.04;22.68;28.27;24.99;23.98;21.86;20.5;22.21;26.95;26.12;25.8;28.93;22.78;21.49;23.64;23.29;20.96;31.58;23.11;28.81;23.24;20.03;23.38;20.86;24.98;28.93;25.38;20.11;17.0;18.52;19.97;21.12;21.99;23.45;20.96;20.96;24.39;21.9;19.53;15.15;19.9;18.35;17.79;19.2;21.57;19.83;17.45;18.36;19.9;22.7;17.38;18.13;18.44;17.13;38.61;37.62;49.82;48.49;35.37;32.23;36.86;44.41;38.51;43.57;49.28;47.51;50.23;47.42;57.16;63.1;64.01;60.73;51.62;50.44;46.58;42.45;49.92;48.35;48.59;42.74;41.97;39.54;41.93;33.91;29.48;29.52;33.66;29.39;27.56;28.86;30.22;29.59;35.12;33.57;32.73;35.39;35.89;33.82;38.51;28.06;32.45;32.52;34.65;36.08;33.48;35.62;30.75;32.24;40.48;42.34;48.28;39.84;30.81;35.29;28.94;28.2;31.38;29.53;24.33;26.35;22.75;22.78;26.89;24.1;23.16;25.97;22.28;21.54;28.08;28.84;30.43;33.14;31.56;22.02;20.3;20.53;22.81;21.36;23.31;25.75;22.41;26.02;21.11;25.98;24.77;24.95;26.17;22.0;18.74;18.03;16.29;19.78;30.78;29.39;34.61;36.67;20.99;20.71;19.04;16.83;18.04;21.01;19.37;15.99;15.66;15.4;20.02;19.42;19.1;20.44;15.78;15.21;14.36;15.11;17.53;24.1;15.21;16.9;15.65;15.46;14.19;14.83;15.8;16.63;19.6;21.48;22.58;23.66;26.29;19.94;21.73;19.35;19.79;22.88;22.58;20.86;24.32;28.7;24.76;27.8;40.55;51.15;37.78;42.95;25.28;24.92;33.44;29.92;25.71;29.83;32.11;31.02;25.17;27.62;34.84;38.19;35.97;50.06;62.14;70.45;71.8;71.86;72.51;30.91;32.51;30.79;32.62;27.94;27.07;31.11;32.93;31.68;26.43;26.69;31.66;27.18;26.05;35.78;35.46;37.62;38.37;37.75;41.87;39.81;35.37;34.06;40.41;34.49;34.0;29.83;32.76;31.14;31.66;29.72;29.97;44.03;48.08;49.68;53.19;50.59;56.96;55.78;59.85;41.63;49.48;57.48;56.29;47.88;49.95;50.53;57.35;62.65;61.72;60.36;22.65;21.61;26.49;24.6;22.93;22.01;23.34;22.38;21.4;25.2;28.09;29.85;21.07;29.27;29.91;23.37;32.94;26.93;29.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;9;8;7;9;9;8;12;10;8;15;5;13;9;9;5;9;8;8;8;15;10;7;9;8;9;10;5;7;9;12;15;8;12;9;12;12;8 4;9;8;7;6;8;8;7;11;9;7;14;4;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;6;8;11;14;7;11;8;11;11;8 4;9;8;7;6;8;8;7;11;9;7;14;4;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;6;8;11;14;7;11;8;11;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IEL_A:GLY.28-.;4IEL_A:LYS.29-.;4IEL_A:ILE.30-.;4IEL_A:PRO.31-.;4IEL_A:SER.32-.;4IEL_A:ILE.33-.;4IEL_A:ASN.34-.;4IEL_A:VAL.35-.;4IEL_A:ARG.36-.;4IEL_A:LYS.37-.;4IEL_A:VAL.38-.;4IEL_A:TRP.54-.;4IEL_A:GLY.55-.;4IEL_A:TYR.66-.;4IEL_A:ASN.70-.;4IEL_A:ASN.72-.;4IEL_A:GLY.73-.;4IEL_A:LEU.74-.;4IEL_A:VAL.75-.;4IEL_A:PRO.76-.;4IEL_A:VAL.77-.;4IEL_A:TRP.86-.;4IEL_A:GLU.87-.;4IEL_A:SER.88-.;4IEL_A:ASN.89-.;4IEL_A:THR.90-.;4IEL_A:ILE.91-.;4IEL_A:GLN.122-.;4IEL_A:GLY.123-.;4IEL_A:SER.124-.;4IEL_A:ASN.127-.;4IEL_A:ARG.128-.;4IEL_A:TRP.130-.;4IEL_A:VAL.131-.;4IEL_A:PHE.134-.;4IEL_A:LEU.135-.;4IEL_A:ARG.139-.;4IEL_A:ARG.193-.;4IEL_A:PRO.229-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 37.39;42.08;36.73;36.75;25.55;48.67;56.72;60.01;64.64;61.85;67.2;64.19;63.41;68.62;67.67;62.06;58.97;55.12;37.98;60.75 37.38999938964844;42.08000183105469;36.72999954223633;36.75;25.549999237060547;48.66999816894531;56.720001220703125;60.0099983215332;64.63999938964844;61.849998474121094;67.19999694824219;64.18999481201172;63.40999984741211;68.6199951171875;67.66999816894531;62.060001373291016;58.970001220703125;55.119998931884766;37.980003356933594;60.75 28.755000114440918;26.889999389648438;25.674999237060547;24.989999771118164;24.100000381469727;29.710000038146973;30.170000076293945;35.290000915527344;36.08000183105469;34.64999771118164;31.479999542236328;30.77999973297119;28.349998474121094;34.64999771118164;35.619998931884766;30.389999389648438;29.829999923706055;29.869999885559082;29.369998931884766;31.68000030517578 False 20.0 20.0 0.0 0.2409248352050781 0.5712237358093262 1.6 0.2162 0.1865 4.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 6.44 3685.0 1.226222687293569 28.737558722170856 26.295000076293945 1.6 1.6 1.100 4IEL True 0.0297 False False 4IEL_GSH_D 4iel 2012-12-13 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4iel__1__1.A_2.A__2.D 4iel 1 artifact 27 17 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 2.D A 3 4iel__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 57.37629999999999;71.67635;31.323499999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 27 17 2.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_87_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_87_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_75_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_193_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_193_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_139_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_139_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_139_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_124_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.A;2.A A;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 2.G A 5 2.A_193_161;2.A_37_15;2.A_88_59;2.A_34_12;2.A_75_46;2.A_33_11;2.A_127_98;2.A_87_58;2.A_139_110;1.A_124_95 1.A_120_91;1.A_124_95;1.A_125_96;2.A_29_7;2.A_31_9;2.A_32_10;2.A_33_11;2.A_34_12;2.A_35_13;2.A_36_14;2.A_37_15;2.A_73_44;2.A_74_45;2.A_75_46;2.A_76_47;2.A_86_57;2.A_87_58;2.A_88_59;2.A_89_60;2.A_123_94;2.A_127_98;2.A_130_101;2.A_134_105;2.A_135_106;2.A_139_110;2.A_193_161;2.A_229_197 15.0 2.39 18.0 2.05 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '367', '928', '1831', '285', '285'] ['50.01', '49.56', '69.16', '63.15', '172.01', '173.17', '88.54', '87.16'] ['32.75', '30.03', '32.73', '32.32', '8.40', '9.24', '18.92', '18.24'] ['8.96', '1.13', '2.57', '1.50', '5.34', '0.10', '14.86', '10.99'] ['3.64', '2.22', '4.76', '1.36', '0.11', '0.22', '0.00', '0.00'] ['-50.88', '130.13', '-155.61', '151.18', '1.26', '-179.53', '-107.32', '74.99'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.01', '0.01'] ['6.43', '-3.05', '6.00'] ['1.47', '1.49', '1.46'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '372', '2669', '471', '1899', '366', '34', '303'] ['113.38', '113.04', '122.02', '115.83', '122.95', '116.54', '114.19', '112.74'] ['3.41', '2.23', '1.83', '1.73', '1.69', '2.02', '1.12', '3.47'] ['0.07', '0.18', '0.01', '2.21', '0.00', '1.13', '2.68', '0.07'] ['2.32', '-2.49', '-2.09', '4.28', '-2.60', '2.90', '-5.14', '2.01'] ['121.29', '107.47', '118.19', '123.25', '118.56', '122.39', '108.42', '119.74'] ['HA31', 'HA32'] ['1.71', '1.95'] ['0.73', '0.67'] ['3', '4'] Fail GSH -267955 142 4IEL__E__GSH 0.857 0.17 37.45 1.0 20.0 1.0 B 301.0 E 3.0 . True 0.09;0.077;0.118;0.09;0.064;0.139;0.083;0.125;0.103;0.138;0.165;0.131;0.186;0.35;0.431;0.276;0.228;0.276;0.183;0.39;0.159;0.08;0.117;0.157;0.131;0.093;0.113;0.086;0.072;0.104;0.13;0.115;0.095;0.117;0.091;0.089;0.087;0.084;0.163;0.071 -0.191;-0.244;-0.191;-0.071;-0.619;1.118;-0.32;0.809;-0.213;0.122;1.854;1.344;1.885;5.869;6.67;5.202;1.867;4.004;1.983;5.163;1.905;-0.373;0.288;1.318;0.882;-0.026;0.396;-0.209;-0.422;-0.343;0.65;0.252;0.07;0.529;-0.38;-0.01;-0.248;-0.176;0.785;-0.745 0.93;0.959;0.937;0.938;0.979;0.968;0.975;0.986;0.957;0.969;0.952;0.904;0.906;0.888;0.811;0.782;0.794;0.778;0.917;0.841;0.931;0.936;0.907;0.902;0.917;0.918;0.932;0.968;0.97;0.974;0.979;0.98;0.987;0.983;0.967;0.959;0.953;0.947;0.824;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.92;21.59;22.69;21.96;22.58;28.18;32.2;30.46;22.17;20.62;21.19;22.75;25.81;30.95;28.51;25.27;29.05;34.14;43.06;49.18;49.43;20.81;22.1;20.52;21.08;28.64;23.82;24.89;21.45;19.27;15.34;15.66;19.71;18.37;16.36;14.17;16.16;13.32;13.13;17.55;13.46;20.84;13.92;11.51;13.88;14.16;12.71;14.7;14.42;20.08;14.9;14.69;15.07;13.77;14.79;18.48;20.22;16.36;12.28;11.0;12.99;17.16;20.27;15.92;16.22;14.59;15.7;18.08;13.11;11.04;13.22;12.33;10.04;10.68;11.43;8.75;11.22;12.5;11.09;11.86;13.88;12.22;15.53;12.71;29.82;34.12;37.22;33.21;32.1;34.06;33.21;35.4;35.34;41.37;33.35;42.93;36.19;37.94;37.87;34.09;39.71;40.73;39.21;45.08;50.75;48.85;44.1;51.79;57.3;56.35;53.63;57.35;57.0;55.33;58.83;53.82;52.69;54.24;55.09;52.88;55.87;52.89;50.28;46.26;46.01;46.65;50.28;58.28;63.53;66.12;66.05;58.68;69.31;45.97;51.26;47.73;46.5;51.06;49.58;54.44;40.84;39.58;47.54;46.89;37.03;37.48;40.67;52.37;61.26;62.02;68.54;65.37;73.89;78.47;74.3;40.52;33.16;35.34;30.83;33.89;30.06;28.06;29.92;26.78;24.64;23.97;26.61;31.31;24.29;29.2;26.61;25.43;21.13;21.09;24.08;25.45;23.33;24.87;25.55;20.46;22.08;28.11;21.35;27.38;30.86;35.09;32.63;26.92;25.8;23.2;24.01;23.81;27.35;29.98;25.0;23.57;24.23;19.89;22.78;32.07;30.37;29.52;14.79;18.32;16.27;18.78;16.5;13.98;16.82;16.98;16.35;16.89;20.46;23.83;24.39;21.56;18.2;18.25;13.09;12.54;15.97;16.09;17.26;11.18;18.69;14.46;14.92;20.46;20.35;18.51;13.22;11.15;12.55;13.27;12.76;14.3;17.89;20.97;20.32;11.31;10.61;11.53;11.87;12.65;11.77;10.01;9.73;12.25;11.59;12.34;11.68;10.89;9.06;10.44;9.86;11.1;11.1;12.93;13.6;12.31;10.74;9.53;10.61;10.52;9.53;13.01;10.82;12.24;9.61;10.32;13.85;12.88;9.94;9.44;11.12;11.25;12.77;13.17;11.05;12.75;15.77;14.58;16.51;18.52;20.81;17.52;28.51;47.83;35.07;22.78;24.03;27.41;27.05;18.78;23.9;23.32;22.72;25.39;26.69;24.89;35.35;31.63;38.39;39.31;29.63;30.86;37.58;46.69;46.17;44.63;53.97;17.95;19.21;20.7;19.07;14.82;15.22;19.58;20.24;16.23;19.73;18.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;8;7;9;9;8;12;10;8;15;5;6;5;12;12;8;8;9;13;9;9;5;9;8;8;8;15;10;7;9;8;9;10;5;9;12;12;12 8;4;9;7;6;8;8;7;11;9;7;14;4;5;4;11;11;7;7;8;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;8;11;11;11 8;4;9;7;6;8;8;7;11;9;7;14;4;5;4;11;11;7;7;8;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;8;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IEL_B:LEU.27-.;4IEL_B:GLY.28-.;4IEL_B:LYS.29-.;4IEL_B:PRO.31-.;4IEL_B:SER.32-.;4IEL_B:ILE.33-.;4IEL_B:ASN.34-.;4IEL_B:VAL.35-.;4IEL_B:ARG.36-.;4IEL_B:LYS.37-.;4IEL_B:VAL.38-.;4IEL_B:TRP.54-.;4IEL_B:GLY.55-.;4IEL_B:ALA.56-.;4IEL_B:GLY.57-.;4IEL_B:PHE.58-.;4IEL_B:ARG.59-.;4IEL_B:THR.60-.;4IEL_B:THR.61-.;4IEL_B:ASN.62-.;4IEL_B:TYR.66-.;4IEL_B:ASN.70-.;4IEL_B:ASN.72-.;4IEL_B:GLY.73-.;4IEL_B:LEU.74-.;4IEL_B:VAL.75-.;4IEL_B:PRO.76-.;4IEL_B:VAL.77-.;4IEL_B:TRP.86-.;4IEL_B:GLU.87-.;4IEL_B:SER.88-.;4IEL_B:ASN.89-.;4IEL_B:THR.90-.;4IEL_B:ILE.91-.;4IEL_B:GLN.122-.;4IEL_B:GLY.123-.;4IEL_B:ASN.127-.;4IEL_B:PHE.134-.;4IEL_B:ARG.139-.;4IEL_B:ARG.193-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 22.17;19.3;18.6;17.07;15.89;28.1;24.22;35.89;31.42;45.65;42.19;43.51;32.15;36.85;62.34;50.61;55.75;56.02;55.19;56.03 22.170000076293945;19.299999237060547;18.600000381469727;17.06999969482422;15.890000343322754;28.100000381469727;24.220001220703125;35.88999938964844;31.420000076293945;45.64999771118164;42.189998626708984;43.5099983215332;32.14999771118164;36.849998474121094;62.34000015258789;50.6099967956543;55.75;56.02000045776367;55.189998626708984;56.029998779296875 18.600000381469727;18.369998931884766;16.28499984741211;14.84499979019165;16.424999237060547;19.984999656677246;20.429999351501465;23.200000762939453;24.61500072479248;23.809999465942383;26.530000686645508;30.614998817443848;29.28499984741211;25.0;22.170000076293945;34.09000015258789;35.09000015258789;36.369998931884766;36.849998474121094;39.209999084472656 False 20.0 20.0 0.0 0.2496094703674316 0.5712237358093262 1.6 0.2162 0.1865 4.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 6.44 3685.0 1.226222687293569 28.737558722170856 26.295000076293945 1.6 1.6 1.100 4IEL True 0.0297 False True 4IEL_GSH_E 4iel 2012-12-13 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4iel__2__1.B_2.B__1.E 4iel 2 artifact 25 16 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.E B 3 4iel__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 10.40365;67.54825000000001;7.59445 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 13 25 16 1.B_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_75_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrophobic_contacts;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_34_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_29_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_124_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.B_128_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.H;2.H B;B 5;5 2.B_124_100;2.B_128_104;1.B_74_50;1.B_55_31;1.B_37_13;1.B_61_37;1.B_87_63;1.B_75_51;1.B_56_32;1.B_89_65;1.B_88_64;1.B_34_10;1.B_29_5 1.B_29_5;1.B_32_8;1.B_33_9;1.B_34_10;1.B_35_11;1.B_37_13;1.B_54_30;1.B_55_31;1.B_56_32;1.B_61_37;1.B_73_49;1.B_74_50;1.B_75_51;1.B_76_52;1.B_86_62;1.B_87_63;1.B_88_64;1.B_89_65;1.B_91_67;1.B_127_103;2.B_120_96;2.B_121_97;2.B_124_100;2.B_125_101;2.B_128_104 15.0 2.27 18.0 1.7 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.01'] ['5.81', '-2.89', '5.88'] ['1.46', '1.49', '1.46'] ['O12,C1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '3342', '34', '366', '34', '303'] ['113.38', '111.16', '111.28', '116.54', '114.19', '112.74'] ['3.41', '2.72', '1.43', '2.02', '1.12', '3.47'] ['0.03', '0.01', '0.61', '0.99', '1.10', '0.27'] ['2.27', '-2.15', '-2.11', '2.83', '-3.74', '2.14'] ['121.12', '105.30', '108.28', '122.25', '109.99', '120.19'] Pass GSH -267957 144 4IEL__E__GSH 0.857 0.17 37.45 1.0 20.0 1.0 B 301.0 E 3.0 . True 0.09;0.077;0.118;0.09;0.064;0.139;0.083;0.125;0.103;0.138;0.165;0.131;0.186;0.35;0.431;0.276;0.228;0.276;0.183;0.39;0.159;0.08;0.117;0.157;0.131;0.093;0.113;0.086;0.072;0.104;0.13;0.115;0.095;0.117;0.091;0.089;0.087;0.084;0.163;0.071 -0.191;-0.244;-0.191;-0.071;-0.619;1.118;-0.32;0.809;-0.213;0.122;1.854;1.344;1.885;5.869;6.67;5.202;1.867;4.004;1.983;5.163;1.905;-0.373;0.288;1.318;0.882;-0.026;0.396;-0.209;-0.422;-0.343;0.65;0.252;0.07;0.529;-0.38;-0.01;-0.248;-0.176;0.785;-0.745 0.93;0.959;0.937;0.938;0.979;0.968;0.975;0.986;0.957;0.969;0.952;0.904;0.906;0.888;0.811;0.782;0.794;0.778;0.917;0.841;0.931;0.936;0.907;0.902;0.917;0.918;0.932;0.968;0.97;0.974;0.979;0.98;0.987;0.983;0.967;0.959;0.953;0.947;0.824;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.92;21.59;22.69;21.96;22.58;28.18;32.2;30.46;22.17;20.62;21.19;22.75;25.81;30.95;28.51;25.27;29.05;34.14;43.06;49.18;49.43;20.81;22.1;20.52;21.08;28.64;23.82;24.89;21.45;19.27;15.34;15.66;19.71;18.37;16.36;14.17;16.16;13.32;13.13;17.55;13.46;20.84;13.92;11.51;13.88;14.16;12.71;14.7;14.42;20.08;14.9;14.69;15.07;13.77;14.79;18.48;20.22;16.36;12.28;11.0;12.99;17.16;20.27;15.92;16.22;14.59;15.7;18.08;13.11;11.04;13.22;12.33;10.04;10.68;11.43;8.75;11.22;12.5;11.09;11.86;13.88;12.22;15.53;12.71;29.82;34.12;37.22;33.21;32.1;34.06;33.21;35.4;35.34;41.37;33.35;42.93;36.19;37.94;37.87;34.09;39.71;40.73;39.21;45.08;50.75;48.85;44.1;51.79;57.3;56.35;53.63;57.35;57.0;55.33;58.83;53.82;52.69;54.24;55.09;52.88;55.87;52.89;50.28;46.26;46.01;46.65;50.28;58.28;63.53;66.12;66.05;58.68;69.31;45.97;51.26;47.73;46.5;51.06;49.58;54.44;40.84;39.58;47.54;46.89;37.03;37.48;40.67;52.37;61.26;62.02;68.54;65.37;73.89;78.47;74.3;40.52;33.16;35.34;30.83;33.89;30.06;28.06;29.92;26.78;24.64;23.97;26.61;31.31;24.29;29.2;26.61;25.43;21.13;21.09;24.08;25.45;23.33;24.87;25.55;20.46;22.08;28.11;21.35;27.38;30.86;35.09;32.63;26.92;25.8;23.2;24.01;23.81;27.35;29.98;25.0;23.57;24.23;19.89;22.78;32.07;30.37;29.52;14.79;18.32;16.27;18.78;16.5;13.98;16.82;16.98;16.35;16.89;20.46;23.83;24.39;21.56;18.2;18.25;13.09;12.54;15.97;16.09;17.26;11.18;18.69;14.46;14.92;20.46;20.35;18.51;13.22;11.15;12.55;13.27;12.76;14.3;17.89;20.97;20.32;11.31;10.61;11.53;11.87;12.65;11.77;10.01;9.73;12.25;11.59;12.34;11.68;10.89;9.06;10.44;9.86;11.1;11.1;12.93;13.6;12.31;10.74;9.53;10.61;10.52;9.53;13.01;10.82;12.24;9.61;10.32;13.85;12.88;9.94;9.44;11.12;11.25;12.77;13.17;11.05;12.75;15.77;14.58;16.51;18.52;20.81;17.52;28.51;47.83;35.07;22.78;24.03;27.41;27.05;18.78;23.9;23.32;22.72;25.39;26.69;24.89;35.35;31.63;38.39;39.31;29.63;30.86;37.58;46.69;46.17;44.63;53.97;17.95;19.21;20.7;19.07;14.82;15.22;19.58;20.24;16.23;19.73;18.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;8;7;9;9;8;12;10;8;15;5;6;5;12;12;8;8;9;13;9;9;5;9;8;8;8;15;10;7;9;8;9;10;5;9;12;12;12 8;4;9;7;6;8;8;7;11;9;7;14;4;5;4;11;11;7;7;8;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;8;11;11;11 8;4;9;7;6;8;8;7;11;9;7;14;4;5;4;11;11;7;7;8;12;8;8;4;8;7;7;7;14;9;6;8;7;8;9;4;8;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IEL_B:LEU.27-.;4IEL_B:GLY.28-.;4IEL_B:LYS.29-.;4IEL_B:PRO.31-.;4IEL_B:SER.32-.;4IEL_B:ILE.33-.;4IEL_B:ASN.34-.;4IEL_B:VAL.35-.;4IEL_B:ARG.36-.;4IEL_B:LYS.37-.;4IEL_B:VAL.38-.;4IEL_B:TRP.54-.;4IEL_B:GLY.55-.;4IEL_B:ALA.56-.;4IEL_B:GLY.57-.;4IEL_B:PHE.58-.;4IEL_B:ARG.59-.;4IEL_B:THR.60-.;4IEL_B:THR.61-.;4IEL_B:ASN.62-.;4IEL_B:TYR.66-.;4IEL_B:ASN.70-.;4IEL_B:ASN.72-.;4IEL_B:GLY.73-.;4IEL_B:LEU.74-.;4IEL_B:VAL.75-.;4IEL_B:PRO.76-.;4IEL_B:VAL.77-.;4IEL_B:TRP.86-.;4IEL_B:GLU.87-.;4IEL_B:SER.88-.;4IEL_B:ASN.89-.;4IEL_B:THR.90-.;4IEL_B:ILE.91-.;4IEL_B:GLN.122-.;4IEL_B:GLY.123-.;4IEL_B:ASN.127-.;4IEL_B:PHE.134-.;4IEL_B:ARG.139-.;4IEL_B:ARG.193-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 22.17;19.3;18.6;17.07;15.89;28.1;24.22;35.89;31.42;45.65;42.19;43.51;32.15;36.85;62.34;50.61;55.75;56.02;55.19;56.03 22.170000076293945;19.299999237060547;18.600000381469727;17.06999969482422;15.890000343322754;28.100000381469727;24.220001220703125;35.88999938964844;31.420000076293945;45.64999771118164;42.189998626708984;43.5099983215332;32.14999771118164;36.849998474121094;62.34000015258789;50.6099967956543;55.75;56.02000045776367;55.189998626708984;56.029998779296875 18.600000381469727;18.369998931884766;16.28499984741211;14.84499979019165;16.424999237060547;19.984999656677246;20.429999351501465;23.200000762939453;24.61500072479248;23.809999465942383;26.530000686645508;30.614998817443848;29.28499984741211;25.0;22.170000076293945;34.09000015258789;35.09000015258789;36.369998931884766;36.849998474121094;39.209999084472656 False 20.0 20.0 0.0 0.2496094703674316 0.5712237358093262 1.6 0.2162 0.1865 4.5 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 6.44 3685.0 1.226222687293569 28.737558722170856 26.295000076293945 1.6 1.6 1.100 4IEL True 0.0297 False True 4IEL_GSH_E 4iel 2012-12-13 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 4iel__2__1.B_2.B__2.E 4iel 2 artifact 25 17 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 2.E B 3 4iel__2__2.E 2 E GSH SMALLMOLECULE cofactor 11 -10.40365;67.54825000000001;17.795699999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 13 25 17 2.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.B_61_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_75_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_74_type:hydrophobic_contacts;2.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_55_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_34_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.B_29_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_124_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_128_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.B;2.B B;B 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q0B681 1.H;2.H B;B 5;5 1.B_128_104;1.B_124_100;2.B_37_13;2.B_88_64;2.B_29_5;2.B_75_51;2.B_56_32;2.B_34_10;2.B_55_31;2.B_87_63;2.B_89_65;2.B_74_50;2.B_61_37 1.B_120_96;1.B_121_97;1.B_124_100;1.B_125_101;1.B_128_104;2.B_29_5;2.B_32_8;2.B_33_9;2.B_34_10;2.B_35_11;2.B_37_13;2.B_54_30;2.B_55_31;2.B_56_32;2.B_61_37;2.B_73_49;2.B_74_50;2.B_75_51;2.B_76_52;2.B_86_62;2.B_87_63;2.B_88_64;2.B_89_65;2.B_91_67;2.B_127_103 15.0 2.27 18.0 1.7 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.01'] ['5.81', '-2.89', '5.88'] ['1.46', '1.49', '1.46'] ['O12,C1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '3342', '34', '366', '34', '303'] ['113.38', '111.16', '111.28', '116.54', '114.19', '112.74'] ['3.41', '2.72', '1.43', '2.02', '1.12', '3.47'] ['0.03', '0.01', '0.61', '0.99', '1.10', '0.27'] ['2.27', '-2.15', '-2.11', '2.83', '-3.74', '2.14'] ['121.12', '105.30', '108.28', '122.25', '109.99', '120.19'] Pass GSH -268075 262 6RWD__C__GSH 0.913 0.09 28.35 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.065;0.049;0.088;0.063;0.069;0.063;0.112;0.078;0.067;0.134;0.071;0.097;0.065;0.055;0.048;0.058;0.127;0.049;0.081;0.091;0.094;0.098;0.107;0.107;0.118;0.081;0.076;0.079;0.056;0.073;0.105;0.056;0.081;0.081;0.128;0.059;0.078;0.094;0.12;0.089 -0.48;-1.01;-0.013;-0.958;-0.264;-0.78;0.781;-0.074;-0.383;0.469;-0.824;0.498;-0.517;-0.689;-0.851;-0.931;0.901;-0.972;-0.064;-0.245;0.12;0.178;0.605;0.589;0.877;0.012;-0.142;-0.455;-0.539;-0.359;-0.2;-0.539;-0.032;-0.15;1.178;-0.677;-0.329;0.412;0.652;nan 0.978;0.98;0.932;0.969;0.986;0.957;0.958;0.951;0.954;0.9;0.954;0.966;0.955;0.958;0.975;0.981;0.902;0.982;0.976;0.963;0.969;0.977;0.975;0.968;0.971;0.961;0.923;0.946;0.959;0.982;0.928;0.986;0.975;0.967;0.948;0.973;0.984;0.974;0.884;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.04;18.59;20.47;20.85;17.56;19.66;19.46;19.29;17.21;19.55;18.27;21.27;19.04;18.21;19.77;20.85;18.18;19.56;20.68;19.2;21.38;20.23;22.45;25.55;24.89;26.29;18.3;19.12;18.73;21.13;30.0;30.0;30.0;30.0;18.61;17.17;19.31;20.18;20.4;23.14;22.69;28.29;28.24;19.2;21.61;18.88;20.73;19.52;17.28;19.57;20.29;20.0;21.47;23.52;21.14;19.82;18.56;19.33;20.49;30.0;30.0;30.0;31.88;35.27;37.99;35.12;30.45;26.25;30.51;31.27;23.23;24.64;24.35;25.99;26.6;26.03;26.59;25.54;22.41;23.57;33.15;33.89;33.78;38.03;41.3;45.49;55.06;54.7;53.97;55.26;60.44;28.24;27.19;34.72;28.76;26.08;28.49;27.59;34.12;38.51;30.08;33.81;33.87;37.85;33.62;29.16;33.39;31.96;35.56;32.3;32.62;23.1;19.56;23.26;22.67;21.69;21.28;24.57;25.53;22.01;27.66;24.14;22.38;24.21;19.88;23.62;30.0;30.0;30.0;20.92;20.28;18.49;21.2;19.99;20.77;23.44;22.71;19.53;17.95;19.78;21.69;18.52;19.96;24.01;17.85;17.01;18.78;18.89;18.83;30.0;30.0;30.0;17.41;17.55;18.65;17.7;20.91;18.2;19.49;19.45;21.43;22.9;22.46;25.83;18.09;19.07;17.75;18.55;18.68;18.71;17.99;16.47;18.38;18.35;17.92;19.43;19.07;18.68;20.46;19.5;16.1;18.61;18.93;18.6;18.76;19.92;15.4;14.69;17.6;19.93;18.46;21.84;27.52;28.34;16.26;17.65;19.62;18.64;19.43;16.89;16.03;19.1;18.1;18.13;18.46;18.3;16.53;20.12;19.38;21.6;20.89;19.71;19.45;20.4;18.2;20.74;20.28;19.58;24.35;21.17;20.54;25.2;24.19;25.68;28.87;32.56;34.16;27.03;26.2;32.89;35.88;31.16;29.37;36.47;34.0;33.67;36.88;37.84;38.12;20.97;21.49;23.27;25.75;24.88;22.88;30.22;29.62;32.67;26.1;25.45;29.87;26.63;17.82;16.6;19.99;18.08;17.55;19.4;22.81;28.58;19.42;19.62;18.64;17.07;22.04;29.62;23.86;30.36;25.68;18.34;17.42;18.36;17.15;17.46;18.21;18.14;20.05;19.82;15.76;15.43;17.91;17.77;14.58;17.23;18.23;18.81;18.42;18.39;17.67;17.72;23.45;22.51;19.7;17.6;17.84;20.33;21.64;16.58;21.48;23.43;26.48;16.77;16.96;19.97;18.95;19.46;19.32;19.19;22.38;17.84;19.1;21.44;24.85;20.96;22.4;26.61;26.99;28.74;28.2;31.74;37.79;23.8;23.36;23.88;23.99;24.18;28.6;45.8;29.86;34.91;23.5;27.1;31.27;33.49;38.67;26.06;29.72;26.89;32.32;26.74;33.15;28.6;23.7;31.38;37.26;30.89;34.71;42.62;33.84;28.66;34.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;13;10;5;9;10;5;6;8;9;9;9;13;9;22 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;8;9;4;5;7;8;8;8;12;8;22 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;8;9;4;5;7;8;8;8;12;8;22 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6RWD_A:TYR.7-.;6RWD_A:TRP.8-.;6RWD_A:ILE.10-.;6RWD_A:LYS.11-.;6RWD_A:GLY.12-.;6RWD_A:LEU.13-.;6RWD_A:VAL.14-.;6RWD_A:GLY.38-.;6RWD_A:TRP.41-.;6RWD_A:ARG.42-.;6RWD_A:LYS.45-.;6RWD_A:PHE.46-.;6RWD_A:PHE.52-.;6RWD_A:PRO.53-.;6RWD_A:ASN.54-.;6RWD_A:LEU.55-.;6RWD_A:PRO.56-.;6RWD_A:TYR.57-.;6RWD_A:THR.66-.;6RWD_A:GLN.67-.;6RWD_A:SER.68-.;6RWD_A:MET.69-.;6RWD_A:ALA.70-.;6RWD_A:ILE.71-.;6RWD_A:LEU.100-.;6RWD_A:TYR.104-.;6RWD_A:TYR.111-.;6RWD_A:GLN.204-.;6RWD_A:GLY.205-.;6RWD_B:MET.94-.;6RWD_B:GLU.96-.;6RWD_B:GLY.97-.;6RWD_B:ALA.98-.;6RWD_B:VAL.99-.;6RWD_B:LEU.100-.;6RWD_B:ASP.101-.;6RWD_B:ILE.102-.;6RWD_B:TYR.104-.;6RWD_B:MET.132-.;6RWD_G:REF..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 21.39;24.36;22.27;20.37;22.17;24.21;22.62;29.05;33.87;23.45;23.22;24.94;28.7;29.78;46.71;22.76;28.02;40.37;34.57;44.08 21.389999389648438;24.35999870300293;22.270000457763672;20.369998931884766;22.170000076293945;24.21000099182129;22.6200008392334;29.049999237060547;33.869998931884766;23.44999885559082;23.220001220703125;24.940000534057617;28.700000762939453;29.780000686645508;46.709999084472656;22.760000228881836;28.020000457763672;40.369998931884766;34.56999969482422;44.08000183105469 22.005000114440918;21.469999313354492;20.614999771118164;19.954999923706055;21.469999313354492;22.489999771118164;21.47499942779541;22.71000099182129;23.44999885559082;22.270000457763672;22.760000228881836;23.545000076293945;23.440000534057617;22.53499984741211;22.420000076293945;24.010000228881836;24.349998474121094;26.010000228881836;26.600000381469727;25.540000915527344 False 20.0 20.0 0.0 0.2800049781799316 1.0850942134857178 1.53 0.2158 0.1856 2.62 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.53 4.4 3992.0 1.0480379350068514 30.644774219408017 28.020000457763672 1.53 1.53 1.1 6RWD True 0.0302 False True 6RWD_GSH_C 6rwd 2019-06-04 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.53 6rwd__1__1.A_1.B__1.C_1.F_1.G 6rwd 1 holo 56 52 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.C;1.F;1.G A;B;B 2;2;5 6rwd__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 1.5358999999999998;0.44465000000000005;-33.607 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 19 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_101_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.K;1.G;1.J B;B;A 6;5;6 1.A_55_53;1.A_54_52;1.A_13_11;1.A_68_66;1.A_67_65;1.A_45_43;1.A_104_102;1.A_69_67;1.B_101_99 1.A_7_5;1.A_8_6;1.A_10_8;1.A_13_11;1.A_41_39;1.A_45_43;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_104_102;1.A_111_109;1.B_97_95;1.B_98_96;1.B_101_99 15.0 1.9 18.0 1.36 23.0 ['C3,CA3,N3,C2'] ['843'] ['43.99'] ['17.69'] ['0.04'] ['4.86'] ['-130.93'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.84', '-2.14', '4.91'] ['1.44', '1.19', '1.44'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O32,C3,CA3'] ['34', '85', '366', '303'] ['111.28', '109.76', '116.54', '112.74'] ['1.43', '2.06', '2.02', '3.47'] ['0.74', '0.83', '0.69', '0.04'] ['-2.19', '-2.78', '2.68', '2.08'] ['108.16', '104.04', '121.95', '119.95'] Pass GSH -268076 263 6RWD__F__GSH 0.934 0.076 32.22 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.093;0.106;0.093;0.093;0.132;0.118;0.069;0.073;0.066;0.07;0.061;0.068;0.057;0.063;0.088;0.064;0.095;0.17;0.081;0.093;0.065;0.082;0.058;0.08;0.082;0.064;0.059;0.077;0.094;0.098;0.083;0.076;0.128;0.094;0.11;0.087;0.068;0.222;0.089 0.071;-0.184;0.243;0.262;1.381;0.877;-0.501;-0.487;-0.449;-0.279;-0.867;-0.874;-0.518;-0.78;0.06;-0.37;0.592;1.092;-0.657;0.371;-0.517;-0.093;-0.659;-0.268;-0.093;-0.511;-0.588;-0.49;0.12;0.178;0.017;-0.392;1.178;0.412;0.905;-0.315;-0.285;2.049;nan 0.969;0.956;0.987;0.965;0.963;0.971;0.964;0.983;0.956;0.966;0.949;0.963;0.974;0.974;0.971;0.924;0.93;0.786;0.9;0.938;0.948;0.938;0.976;0.961;0.97;0.961;0.972;0.968;0.989;0.967;0.98;0.978;0.948;0.974;0.905;0.94;0.949;0.687;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.54;19.39;21.21;22.08;21.43;22.07;26.24;28.48;22.6;21.52;18.37;20.21;24.14;33.41;28.38;32.79;30.89;17.73;19.78;19.35;20.37;19.79;19.15;19.69;20.1;18.71;18.8;16.84;18.0;19.25;18.19;18.43;21.76;20.12;19.38;21.6;20.89;19.71;19.45;20.4;18.2;20.9;20.85;20.55;22.92;19.69;26.99;25.32;30.93;19.61;18.06;24.53;21.42;19.16;24.11;20.89;27.6;22.88;24.82;21.76;24.12;24.36;18.35;21.98;20.24;20.72;19.94;22.24;23.62;21.38;19.39;23.36;23.76;21.74;22.81;22.57;25.86;26.98;28.41;30.32;32.41;30.35;33.25;22.59;22.61;23.84;23.21;30.0;30.0;30.0;30.0;22.62;20.76;26.69;22.33;21.9;23.67;25.13;23.81;27.71;20.3;20.43;21.24;24.17;20.38;21.93;22.82;21.82;22.3;26.67;28.99;25.81;21.04;21.14;23.89;22.42;30.0;30.0;30.0;39.05;39.37;51.77;46.68;41.0;40.98;39.71;42.71;37.5;33.8;31.42;33.31;33.1;32.97;32.44;33.43;35.59;33.36;40.39;39.72;43.77;44.3;51.19;53.41;58.29;59.91;63.28;57.24;65.72;32.82;33.97;43.17;35.18;30.41;37.58;37.53;41.65;42.24;38.43;40.84;36.88;43.42;36.42;40.57;40.45;42.34;43.77;43.6;42.25;26.67;25.24;27.38;25.53;23.16;24.46;28.35;23.02;29.1;26.3;27.55;25.65;26.64;26.32;29.59;31.35;34.33;34.63;26.75;23.96;26.99;25.44;27.07;30.78;28.13;28.21;23.09;24.45;22.87;23.53;23.55;25.46;29.25;23.76;21.96;21.62;21.7;23.19;21.53;23.13;21.15;21.6;21.05;20.17;21.22;24.38;26.98;26.26;27.42;31.09;31.04;30.47;36.97;20.68;18.31;21.91;21.18;25.77;22.5;23.13;18.61;20.75;19.85;18.74;22.1;19.4;21.45;25.12;22.34;18.55;21.28;21.82;20.95;23.82;25.05;19.34;19.31;19.11;20.75;23.28;25.82;29.4;27.25;18.71;19.03;21.09;20.42;20.73;18.43;21.82;21.07;19.65;19.71;21.45;19.85;20.55;18.81;18.42;18.39;17.67;17.72;23.45;22.51;19.7;17.84;19.1;21.44;24.85;20.96;22.4;26.61;26.99;28.74;28.2;31.74;37.79;28.26;28.38;38.35;41.1;33.44;33.45;37.47;34.79;41.72;32.62;37.02;37.16;20.17;24.75;29.72;28.5;26.49;24.01;29.41;28.42;32.4;28.87;29.8;30.32;31.27;30.98;33.47;35.82;32.97;30.0;30.0;30.0;30.0;30.0;34.91;23.5;27.1;31.27;33.49;38.67;26.06;29.72;26.89;32.32;26.74;33.15;28.6;23.7;31.38;37.26;30.89;34.71;42.62;33.84;28.66;34.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;. 9;10;5;6;8;9;9;9;13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;13;10;5;10;22 8;9;4;5;7;8;8;8;12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;9;22 8;9;4;5;7;8;8;8;12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;9;22 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6RWD_A:MET.94-.;6RWD_A:GLU.96-.;6RWD_A:GLY.97-.;6RWD_A:ALA.98-.;6RWD_A:VAL.99-.;6RWD_A:LEU.100-.;6RWD_A:ASP.101-.;6RWD_A:ILE.102-.;6RWD_B:TYR.7-.;6RWD_B:TRP.8-.;6RWD_B:ILE.10-.;6RWD_B:LYS.11-.;6RWD_B:GLY.12-.;6RWD_B:LEU.13-.;6RWD_B:VAL.14-.;6RWD_B:GLY.38-.;6RWD_B:TRP.41-.;6RWD_B:ARG.42-.;6RWD_B:LYS.45-.;6RWD_B:PHE.46-.;6RWD_B:PHE.52-.;6RWD_B:PRO.53-.;6RWD_B:ASN.54-.;6RWD_B:LEU.55-.;6RWD_B:PRO.56-.;6RWD_B:TYR.57-.;6RWD_B:THR.66-.;6RWD_B:GLN.67-.;6RWD_B:SER.68-.;6RWD_B:MET.69-.;6RWD_B:ALA.70-.;6RWD_B:ILE.71-.;6RWD_B:LEU.100-.;6RWD_B:TYR.104-.;6RWD_B:TYR.111-.;6RWD_B:GLN.204-.;6RWD_B:GLY.205-.;6RWD_B:GLN.207-.;6RWD_G:REF..-. 0.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 24.94;23.07;25.14;23.09;23.49;28.82;26.01;31.46;32.04;26.5;27.27;32.88;33.6;29.16;49.01;32.14;32.97;46.52;50.91;45.46 24.940000534057617;23.06999969482422;25.14000129699707;23.09000015258789;23.489999771118164;28.81999969482422;26.010000228881836;31.459999084472656;32.040000915527344;26.5;27.270000457763672;32.880001068115234;33.599998474121094;29.15999984741211;49.0099983215332;32.13999938964844;32.970001220703125;46.52000045776367;50.90999984741211;45.46000289916992 23.700000762939453;24.940000534057617;23.6200008392334;24.869999885559082;23.190000534057617;25.31999969482422;25.459999084472656;26.255000114440918;28.21000099182129;26.670000076293945;26.989999771118164;28.614999771118164;28.614999771118164;26.585000038146973;25.934999465942383;29.074999809265137;30.349998474121094;32.040000915527344;31.139999389648438;33.25 False 20.0 20.0 0.0 0.2690491676330566 1.0850942134857178 1.53 0.2158 0.1856 2.62 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.53 4.4 3992.0 1.0480379350068514 30.644774219408017 28.020000457763672 1.53 1.53 1.1 6RWD True 0.0302 False True 6RWD_GSH_F 6rwd 2019-06-04 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.53 6rwd__1__1.A_1.B__1.C_1.F_1.G 6rwd 1 holo 56 52 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.C;1.F;1.G A;B;B 2;2;5 6rwd__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -15.59305;-10.41755;-22.37005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 16 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_104_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;1.B A;B 1;1 218;218 SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.G;1.K B;B 5;6 1.B_104_102;1.B_69_67;1.B_55_53;1.B_45_43;1.B_54_52;1.B_67_65;1.B_68_66;1.B_13_11;1.B_41_39;1.A_101_99 1.A_97_95;1.A_98_96;1.A_101_99;1.B_7_5;1.B_8_6;1.B_10_8;1.B_12_10;1.B_13_11;1.B_41_39;1.B_45_43;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_104_102;1.B_111_109 15.0 2.0 18.0 1.45 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.11'] ['17.77'] ['0.08'] ['4.86'] ['-131.13'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.01', '-2.40', '5.38'] ['1.44', '1.18', '1.45'] ['O12,C1,CA1', 'O12,C1,O11', 'C2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '3342', '34'] ['113.38', '124.09', '111.16', '114.19'] ['3.41', '2.27', '2.72', '1.12'] ['0.00', '0.01', '0.01', '0.56'] ['2.49', '-2.90', '-2.29', '-2.26'] ['121.85', '117.50', '104.93', '111.65'] Pass GSH -268892 15 3KN3__I__GSH 0.791 0.383 87.54 0.868 20.0 1.0 B 262.0 I 4.0 . True 0.17;0.207;0.217;0.232;0.2;0.177;0.235;0.217;0.18;0.168;0.163;0.151;0.16;0.147;0.133;0.143;0.167;0.117;0.132;0.113;0.121;0.103;0.121;0.136;0.193;0.131;0.191;0.158;0.147;0.155;0.114;0.103;0.119;0.128;0.156;0.146;0.133;0.184;0.155;0.13;0.129;0.103;0.18;0.227;0.167;0.124;0.114;0.137;0.127 0.292;0.893;1.055;1.266;0.779;0.201;1.101;1.055;0.337;0.334;0.179;0.084;0.183;-0.341;-0.422;-0.283;0.164;-0.514;-0.25;-0.94;-0.559;-0.837;-0.587;-0.372;0.127;-0.446;-0.093;0.116;0.025;0.049;-0.633;-0.738;-0.985;-0.653;0.157;nan;-0.569;0.263;0.049;-0.461;-0.721;-0.622;0.455;0.353;-0.39;-0.529;-0.74;-0.278;-0.365 0.963;0.974;0.972;0.954;0.973;0.969;0.931;0.969;0.984;0.953;0.986;0.984;0.972;0.982;0.982;0.984;0.962;0.984;0.976;0.977;0.978;0.991;0.977;0.978;0.93;0.948;0.929;0.961;0.989;0.976;0.985;0.985;0.977;0.982;0.97;0.988;0.981;0.984;0.974;0.977;0.968;0.981;0.982;0.897;0.965;0.989;0.975;0.973;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.97;35.42;37.65;39.5;34.48;36.89;28.24;34.45;33.8;39.28;43.66;39.92;38.06;33.28;44.56;42.16;37.14;41.25;44.81;45.45;37.87;35.86;48.35;45.87;48.0;50.72;57.78;41.23;44.41;42.61;42.16;43.63;41.73;42.31;35.71;40.66;44.82;43.52;39.58;48.81;49.97;57.0;44.08;45.98;48.95;56.82;52.54;63.14;67.66;61.51;42.06;36.6;40.59;49.21;38.82;39.98;43.82;42.6;35.46;37.04;37.65;31.68;32.92;31.4;38.57;38.32;43.68;43.79;40.29;30.93;28.0;28.82;33.36;27.52;28.68;35.26;34.24;34.77;34.18;36.15;31.44;30.48;32.23;19.69;28.74;29.0;35.87;27.94;24.44;29.95;38.58;17.05;26.28;25.01;27.51;25.27;25.06;31.32;31.27;30.9;25.86;30.32;28.58;29.36;27.36;24.98;29.58;29.43;30.59;23.46;23.81;30.32;31.61;37.57;29.07;41.36;50.55;46.11;50.88;46.49;33.17;35.35;35.78;33.44;29.36;34.13;32.51;27.48;32.15;29.31;26.4;28.87;27.1;30.34;27.67;24.93;32.92;29.52;32.83;28.0;29.45;29.03;22.9;25.88;26.23;26.96;37.01;43.46;43.3;47.14;49.65;52.89;57.9;24.6;21.02;26.39;29.3;25.56;24.43;28.87;18.06;27.58;30.26;28.15;29.19;32.71;38.52;42.3;37.45;28.19;23.8;28.4;26.8;20.1;25.87;18.95;20.92;21.95;22.05;22.77;27.29;24.86;28.77;33.51;28.38;33.78;30.09;39.23;36.17;32.58;37.59;29.2;27.66;39.93;43.31;28.13;33.74;34.12;33.19;46.83;58.03;59.48;68.12;66.87;74.18;80.61;85.65;90.49;46.23;38.94;35.34;37.14;30.53;29.52;29.74;29.81;33.97;36.69;27.73;24.79;25.87;26.86;23.7;34.33;20.61;27.39;27.68;31.64;34.47;27.43;35.83;41.71;39.98;41.69;40.98;26.86;33.02;29.45;33.19;34.69;39.34;24.23;30.08;29.0;31.5;24.6;32.44;34.13;36.88;30.07;27.91;23.12;26.61;31.01;23.52;24.18;28.12;33.44;28.32;27.24;18.0;25.64;25.63;30.23;30.14;28.23;27.03;25.71;29.35;49.74;20.23;25.83;30.04;31.64;27.23;24.45;36.84;38.71;36.56;23.12;26.69;32.27;32.82;24.17;29.38;24.36;36.04;30.75;28.19;28.46;33.71;24.71;31.95;24.01;26.05;24.28;26.25;26.39;27.91;35.91;32.3;39.08;25.61;26.2;27.54;29.63;28.9;35.11;37.77;37.57;36.63;38.27;24.53;25.41;23.14;29.81;29.43;31.66;29.49;32.13;29.95;28.62;32.79;29.69;31.62;34.72;32.65;36.25;45.01;62.49;73.52;82.36;84.96;38.28;34.9;29.58;35.77;33.96;40.03;50.06;46.72;41.51;26.59;28.56;30.55;34.66;29.0;29.85;30.01;28.33;28.1;28.91;30.95;36.49;23.76;28.18;27.47;28.49;33.35;29.68;26.81;29.15;27.94;30.72;36.9;28.85;29.57;26.34;21.5;20.8;23.82;29.64;36.24;28.04;24.16;31.72;34.45;24.19;40.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;8;8;7;8;9;9;8;8;5;8;5;6;9;12;8;11;6;8;10;13;9;9;12;12;9;10;7;5;8;11;7;10;10;5;9;9;9;8;9;12;5;8;10;10;9;12;13;7 7;7;7;6;7;8;8;7;7;4;7;4;5;8;11;7;10;5;7;9;12;8;8;11;11;8;9;6;4;7;10;6;9;9;4;8;8;8;7;8;11;4;7;9;9;8;11;12;6 7;7;7;6;7;8;8;7;7;4;7;4;5;8;11;7;10;5;7;9;12;8;8;11;11;8;9;6;4;7;10;6;9;9;4;8;8;8;7;8;11;4;7;9;9;8;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KN3_B:THR.11-.;3KN3_B:THR.12-.;3KN3_B:THR.13-.;3KN3_B:SER.14-.;3KN3_B:THR.15-.;3KN3_B:ASP.16-.;3KN3_B:ASN.17-.;3KN3_B:THR.18-.;3KN3_B:VAL.41-.;3KN3_B:GLY.42-.;3KN3_B:THR.43-.;3KN3_B:GLY.44-.;3KN3_B:ALA.46-.;3KN3_B:LEU.47-.;3KN3_B:PHE.59-.;3KN3_B:VAL.60-.;3KN3_B:HIS.61-.;3KN3_B:ALA.62-.;3KN3_B:PRO.63-.;3KN3_B:GLU.66-.;3KN3_B:TYR.83-.;3KN3_B:ASN.84-.;3KN3_B:ASP.85-.;3KN3_B:PHE.86-.;3KN3_B:ARG.120-.;3KN3_B:ASP.122-.;3KN3_B:LYS.123-.;3KN3_B:SER.124-.;3KN3_B:GLY.125-.;3KN3_B:THR.126-.;3KN3_B:HIS.127-.;3KN3_B:SER.128-.;3KN3_B:LYS.129-.;3KN3_B:GLN.153-.;3KN3_B:GLY.154-.;3KN3_B:MSE.155-.;3KN3_B:LEU.156-.;3KN3_B:LEU.170-.;3KN3_B:THR.171-.;3KN3_B:ASP.172-.;3KN3_B:ARG.173-.;3KN3_B:GLY.174-.;3KN3_B:THR.175-.;3KN3_B:LYS.178-.;3KN3_B:LYS.200-.;3KN3_B:ASN.201-.;3KN3_B:PHE.202-.;3KN3_B:TYR.203-.;3KN3_B:SER.204-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 20.0 20.0 6.0 False 89.87;90.7;87.45;90.29;80.36;91.42;91.94;91.71;91.45;88.88;87.36;86.4;85.77;85.61;91.84;85.92;83.05;83.27;80.78;84.57 89.87000274658203;90.69999694824219;87.45000457763672;90.28999328613281;80.36000061035156;91.41999816894531;91.94000244140625;91.70999908447266;91.45000457763672;88.8800048828125;87.36000061035156;86.4000015258789;85.7699966430664;85.61000061035156;91.84000396728516;85.91999816894531;83.05000305175781;83.2699966430664;80.77999877929688;84.56999969482422 41.125;40.290000915527344;38.92500114440918;39.28000259399414;36.69000053405762;41.125;41.72999954223633;41.02000045776367;39.22999954223633;41.02000045776367;37.579999923706055;36.16999816894531;34.32999801635742;35.935001373291016;35.86000061035156;37.13999938964844;34.5099983215332;30.425000190734863;31.27999973297119;29.929999351501465 True 20.0 20.0 0.0 0.3139986991882324 1.2310771942138672 2.41 0.23 0.17 11.69 0.14 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.31 1.01 5944.0 2.2755416239431328 42.5499915912511 38.369998931884766 2.412 2.41 3.9 3KN3 True 0.06 False False 3KN3_GSH_I 3kn3 2009-11-11 monomeric X-RAY DIFFRACTION TRANSCRIPTION 3.5 2.412 3kn3__2__1.B__1.I 3kn3 2 artifact 24 14 1.B B 1 242 CATH__3.40.190.10,Pfam__PF12849,UniProt__Q7M8V9 1.B B 1 242 CATH__3.40.190.10,Pfam__PF12849,UniProt__Q7M8V9 1.I B 4 3kn3__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -36.42655;-15.427650000000003;-27.599200000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 14 1.B_14_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_14_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_14_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_126_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_201_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_203_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_43_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 242 CATH__3.40.190.10,Pfam__PF12849,UniProt__Q7M8V9 1.B B 1 242 CATH__3.40.190.10,Pfam__PF12849,UniProt__Q7M8V9 1.M B 6 1.B_14_9;1.B_201_196;1.B_61_56;1.B_125_120;1.B_203_198;1.B_43_38;1.B_126_121 1.B_12_7;1.B_13_8;1.B_14_9;1.B_15_10;1.B_41_36;1.B_42_37;1.B_43_38;1.B_59_54;1.B_60_55;1.B_61_56;1.B_62_57;1.B_84_79;1.B_86_81;1.B_120_115;1.B_123_118;1.B_124_119;1.B_125_120;1.B_126_121;1.B_127_122;1.B_155_150;1.B_172_167;1.B_175_170;1.B_201_196;1.B_203_198 15.0 3.75 12.0 1.7 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '367', '1831', '3545', '3406', '3314', '117', '116'] ['88.03', '53.37', '43.82', '25.82', '73.05', '50.63', '48.88', '80.44', '45.39'] ['44.45', '9.20', '32.98', '6.76', '30.53', '18.01', '20.56', '10.52', '25.00'] ['35.16', '33.81', '0.55', '0.82', '18.75', '0.02', '0.30', '23.77', '18.80'] ['0.00', '0.00', '4.90', '0.27', '0.00', '1.61', '1.81', '0.00', '0.00'] ['-5.31', '-122.49', '-84.20', '31.40', '-20.07', '-102.56', '71.54', '-146.37', '88.95'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.22', '9.07'] ['1.42', '1.41'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,CB2,SG2'] ['372', '2669', '34'] ['113.04', '122.02', '114.19'] ['2.23', '1.83', '1.12'] ['0.36', '0.00', '1.48'] ['-3.65', '-2.24', '-4.08'] ['104.89', '117.91', '109.61'] ['HB22', 'HB22', 'HA31', 'N1', 'HN11', 'O32', 'O32', 'C3', 'C2', 'OE1', 'OE1', 'HA1', 'N3'] ['1.18', '1.76', '2.47', '2.26', '1.77', '2.70', '2.72', '3.02', '2.65', '2.50', '2.65', '1.92', '2.50'] ['1.09', '0.98', '0.49', '0.51', '0.50', '0.44', '0.43', '0.42', '0.43', '0.45', '0.43', '0.52', '0.45'] ['0', '1', '62', '56', '60', '92', '102', '109', '94', '83', '94', '52', '83'] yes 0.0 11.0 Fail GSH -271715 167 2PBJ__G__GSH 0.938 0.219 36.97 1.0 20.0 1.0 A 477.0 G 4.0 . True 0.207;0.194;0.139;0.22;0.216;0.226;0.223;0.199;0.172;0.148;0.228;0.193;0.272;0.153;0.211;0.17;0.256;0.19;0.212;0.192;0.247;0.189;0.197;0.144;0.195;0.176;0.224;0.312;0.195;0.174;0.217;0.215;0.188;0.205;0.163;0.188;0.286;0.252;0.23 -0.049;-0.059;-0.608;0.956;0.414;0.206;1.003;-0.448;-0.383;-0.678;0.567;-0.351;0.735;-0.595;-0.16;-0.739;0.651;0.081;0.0;-0.28;0.752;-0.04;0.259;-0.449;-0.1;-0.441;0.147;0.687;0.154;-0.556;0.098;-0.287;-0.137;0.159;-0.363;-0.137;0.426;nan;nan 0.952;0.952;0.938;0.906;0.954;0.978;0.906;0.969;0.942;0.949;0.965;0.941;0.855;0.956;0.935;0.971;0.948;0.964;0.96;0.924;0.897;0.966;0.955;0.942;0.967;0.964;0.961;0.831;0.926;0.945;0.973;0.926;0.98;0.925;0.967;0.945;0.91;0.972;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.28;22.46;21.59;19.8;22.45;22.62;23.08;23.37;23.68;20.46;20.78;21.72;21.35;19.36;19.56;20.24;18.99;20.1;17.6;18.48;20.4;22.86;23.17;22.9;22.54;22.51;22.64;21.73;25.11;26.08;25.23;25.99;26.67;34.8;24.25;22.41;21.67;21.99;21.83;21.24;23.76;21.01;21.73;22.01;22.16;21.02;18.11;18.82;16.42;18.15;15.44;16.08;22.27;23.96;22.77;24.16;26.0;37.25;17.14;17.59;17.98;18.56;18.02;16.27;14.84;16.47;16.13;16.0;16.59;16.33;16.33;16.73;17.76;12.17;19.88;20.35;21.23;22.52;21.16;20.07;19.85;25.77;25.91;24.83;24.73;24.57;23.81;25.55;25.5;24.99;23.83;23.03;24.75;27.2;28.47;29.8;28.42;26.24;28.33;24.64;26.07;28.73;30.08;24.32;26.1;20.39;23.52;22.27;22.13;22.09;20.04;23.08;25.13;25.36;25.53;26.46;26.62;27.84;31.69;22.11;21.21;21.47;23.33;22.23;22.0;21.35;20.49;19.61;16.11;18.18;20.74;20.57;19.56;19.64;22.58;24.01;24.53;26.71;30.25;18.32;17.36;15.85;17.19;18.68;18.31;21.53;14.01;14.39;16.14;16.78;12.98;12.55;12.86;15.93;15.9;17.12;18.91;16.54;16.29;13.96;13.42;29.67;28.29;28.81;29.69;28.19;29.12;29.95;30.18;27.94;26.99;27.05;30.96;26.61;28.43;27.19;28.67;24.25;21.88;21.03;20.57;21.84;19.61;17.13;18.24;19.26;18.26;17.81;17.1;17.69;15.86;18.98;19.61;19.82;18.58;20.01;21.64;18.24;18.25;17.63;17.94;17.99;16.96;17.58;17.16;17.12;18.44;18.38;16.38;17.01;16.28;18.35;17.86;17.91;18.47;19.82;16.94;15.84;16.71;15.36;55.17;53.24;50.84;49.36;54.54;56.77;58.71;58.88;57.96;37.23;33.82;32.17;33.1;33.33;33.99;34.9;31.11;29.36;26.6;26.41;32.1;37.42;38.76;40.72;39.53;23.35;22.03;22.3;23.94;19.76;17.73;15.67;16.68;16.03;15.1;15.68;15.74;15.37;15.46;14.99;16.12;19.73;20.1;20.82;22.53;15.5;16.68;18.83;20.32;14.8;12.63;11.17;12.17;10.45;10.17;8.17;6.64;16.45;18.32;17.65;18.82;19.16;18.87;22.38;15.54;17.73;18.44;18.85;18.54;19.75;22.58;21.61;24.88;35.22;34.83;35.97;35.39;32.88;31.71;31.1;31.4;30.4;32.45;32.2;31.29;43.58;44.11;44.08;44.3;44.38;44.9;45.34;45.0;45.08;16.0;45.03;41.39;42.33;44.73;44.53;44.64;44.3;43.56;44.36;46.85;48.72;50.16;49.68;52.13;41.86;42.14;40.91;41.53;39.79;38.88;37.54;43.23;42.84;44.29;44.42;42.1;45.51;45.67;45.22;45.39;45.97;45.41;44.21;47.77;50.33;51.56;52.43;53.19;44.76;42.4;44.02;44.36;43.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;8;7;8;12;7;10;8;8;8;12;9;13;12;10;8;8;9;9;9;9;7;7;8;9;9;10;8;10;12;10;13;9;9;13;10;1;43 9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;12;9;1;43 9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;12;9;1;43 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PBJ_A:GLN.19-.;2PBJ_A:TYR.20-.;2PBJ_A:THR.22-.;2PBJ_A:CYS.23-.;2PBJ_A:PRO.24-.;2PBJ_A:PHE.25-.;2PBJ_A:CYS.26-.;2PBJ_A:LYS.28-.;2PBJ_A:VAL.29-.;2PBJ_A:VAL.45-.;2PBJ_A:PRO.47-.;2PBJ_A:ARG.50-.;2PBJ_A:ILE.53-.;2PBJ_A:TYR.58-.;2PBJ_A:ARG.59-.;2PBJ_A:LYS.60-.;2PBJ_A:VAL.61-.;2PBJ_A:PRO.62-.;2PBJ_A:ILE.63-.;2PBJ_A:LEU.75-.;2PBJ_A:ASN.76-.;2PBJ_A:ASP.77-.;2PBJ_A:SER.78-.;2PBJ_A:SER.79-.;2PBJ_A:VAL.80-.;2PBJ_A:ILE.81-.;2PBJ_A:ILE.82-.;2PBJ_A:LYS.113-.;2PBJ_A:THR.116-.;2PBJ_A:GLU.117-.;2PBJ_A:PHE.118-.;2PBJ_A:LYS.121-.;2PBJ_A:TYR.122-.;2PBJ_A:ASP.152-.;2PBJ_A:ASP.153-.;2PBJ_D:TYR.200-.;2PBJ_D:LYS.204-.;2PBJ_E:CL..-.;2PBJ_F:HEM..-. 0.0 0.0 0.0 0.0 0.0 False False G . 4.0 20.0 20.0 0.0 False 28.08;29.15;29.88;30.6;32.02;29.97;34.1;36.46;37.27;36.92;37.62;40.36;41.73;36.05;36.54;41.9;44.63;45.71;44.13;46.19 28.079999923706055;29.149999618530273;29.8799991607666;30.600000381469727;32.02000045776367;29.969999313354492;34.099998474121094;36.46000289916992;37.27000045776367;36.92000198364258;37.619998931884766;40.36000061035156;41.72999954223633;36.04999923706055;36.540000915527344;41.900001525878906;44.62999725341797;45.709999084472656;44.12999725341797;46.189998626708984 21.84000015258789;22.15999984741211;20.914999961853027;19.610000610351562;21.015000343322754;24.130000114440918;26.144999504089355;29.31999969482422;34.44999885559082;29.59999942779541;31.145000457763672;29.47499942779541;26.240001678466797;26.71000099182129;29.8799991607666;30.109999656677246;28.469999313354492;33.95000076293945;34.02499961853027;36.73000144958496 False 20.0 20.0 0.0 0.3331012725830078 3.678314208984375 2.8 0.27 0.24 30.04 1.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.08 2.01 9279.0 2.840620484595483 31.926676446860405 28.61000061035156 2.8 2.8 2PBJ True 0.03 False True 2PBJ_GSH_G 2pbj 2007-03-28 dimeric X-RAY DIFFRACTION ISOMERASE, LYASE 5.5 2.8 2pbj__1__1.A__1.F_1.G 2pbj 1 holo 43 28 1.A A 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.A;1.B A;B 1;1 290;290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4;CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.F;1.G A;A 3;4 2pbj__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -18.55385;49.0937;18.71625 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 17 11 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_25_type:hydrophobic_contacts;1.A_60_type:hydrophobic_contacts;1.A_58_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_20_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_79_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A A 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.A A 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.F;1.Q A;A 3;5 1.A_60_47;1.A_78_65;1.A_77_64;1.A_20_7;1.A_61_48;1.A_79_66;1.A_58_45;1.A_76_63;1.A_25_12 1.A_20_7;1.A_23_10;1.A_24_11;1.A_25_12;1.A_28_15;1.A_50_37;1.A_58_45;1.A_59_46;1.A_60_47;1.A_61_48;1.A_62_49;1.A_76_63;1.A_77_64;1.A_78_65;1.A_79_66;1.A_121_108;1.A_152_139 14.0 1.01 12.0 1.0 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1178', '1624', '348'] ['59.46', '52.25', '35.15', '35.58', '41.91'] ['18.98', '18.71', '6.88', '5.88', '17.95'] ['21.04', '23.56', '4.21', '6.56', '0.35'] ['0.00', '0.00', '0.17', '0.31', '3.45'] ['-137.14', '100.00', '-138.71', '41.30', '143.01'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.58'] ['1.56'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.19'] ['-2.66'] ['107.09'] ['HG12', 'HA31'] ['1.71', '1.90'] ['0.70', '0.53'] ['75', '219'] Pass GSH -271717 169 2PBJ__J__GSH 0.928 0.219 35.72 1.0 20.0 1.0 B 477.0 J 4.0 . True 0.222;0.2;0.272;0.17;0.244;0.26;0.262;0.159;0.223;0.23;0.149;0.235;0.252;0.191;0.233;0.215;0.206;0.174;0.18;0.265;0.3;0.245;0.17;0.126;0.164;0.193;0.159;0.323;0.274;0.251;0.216;0.213;0.194;0.247;0.176;0.235;0.246 0.13;0.02;1.201;0.167;0.772;0.613;1.618;-0.849;0.245;0.331;-0.444;0.094;0.49;-0.098;0.073;-0.287;0.036;-0.124;-0.392;0.606;1.448;0.656;-0.101;-0.689;-0.481;-0.233;-0.65;0.797;1.229;0.288;0.086;-0.307;-0.059;0.681;-0.201;nan;nan 0.933;0.968;0.931;0.958;0.967;0.969;0.91;0.944;0.958;0.906;0.969;0.912;0.917;0.947;0.948;0.955;0.967;0.965;0.973;0.913;0.871;0.938;0.954;0.951;0.973;0.974;0.979;0.822;0.932;0.891;0.975;0.92;0.959;0.899;0.948;0.983;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.33;21.52;21.84;23.07;20.47;20.17;20.04;20.49;20.7;21.71;21.31;21.54;19.18;19.67;19.42;22.25;19.78;22.05;20.23;21.82;23.43;23.35;23.64;24.02;23.62;23.67;25.41;24.1;24.61;25.11;23.97;23.91;27.23;34.95;23.94;22.41;20.96;21.62;22.94;22.27;23.5;20.45;20.23;19.59;18.89;18.79;17.81;18.83;17.74;18.24;17.01;15.87;19.84;21.58;20.65;21.53;23.66;35.44;16.07;15.73;16.09;18.14;14.78;12.39;12.33;12.03;13.38;15.06;14.59;14.01;12.38;14.63;11.77;11.12;21.83;21.36;22.37;20.45;19.79;18.82;18.61;24.63;25.45;25.19;25.23;23.73;23.04;24.81;24.28;23.73;24.12;24.4;23.38;26.34;26.48;30.56;31.08;27.23;31.65;26.86;27.31;29.32;30.22;25.27;25.3;23.01;23.23;24.82;23.53;23.75;22.95;24.25;26.24;27.0;26.52;27.62;27.11;28.79;31.75;23.71;22.48;22.43;24.16;22.75;22.65;21.67;18.47;16.8;15.72;19.1;22.3;21.51;20.68;20.33;22.94;23.24;24.26;25.54;27.94;19.57;18.12;16.51;17.05;18.6;18.17;16.72;14.65;14.11;14.46;14.25;11.16;11.22;12.98;14.02;13.63;13.88;16.35;14.21;13.57;10.83;12.17;25.64;24.98;26.1;27.03;25.55;25.28;28.37;25.07;26.13;25.65;26.48;31.0;24.33;24.73;21.7;25.55;24.24;21.68;20.88;22.08;21.33;20.78;22.03;20.73;18.36;17.45;17.66;17.38;16.81;16.22;17.65;17.84;18.97;16.3;18.54;20.97;17.75;17.1;17.24;17.65;16.81;13.63;15.11;16.29;16.93;17.11;18.56;17.98;16.86;16.9;16.24;16.12;14.66;15.14;16.84;13.81;10.05;11.13;7.15;54.32;52.88;50.86;49.85;54.53;57.11;58.49;58.41;57.14;36.93;34.38;33.16;35.55;34.84;36.6;35.44;30.92;28.42;25.9;25.7;31.45;37.41;40.74;41.8;41.48;23.78;21.26;21.18;23.11;19.27;15.76;15.12;15.21;16.35;15.3;15.03;15.08;15.75;15.97;16.71;14.65;17.19;19.38;21.16;24.58;15.77;15.01;16.07;17.7;13.26;12.62;7.87;10.17;8.16;7.05;6.15;3.74;19.2;21.12;19.92;22.71;21.3;20.89;24.05;19.28;18.87;19.45;19.69;19.44;19.07;19.91;17.75;22.26;16.97;44.85;41.86;41.75;44.08;44.62;45.17;44.83;43.05;46.05;48.16;50.77;52.21;53.24;54.01;42.01;41.01;40.9;41.51;40.01;40.74;39.23;42.5;42.36;43.2;43.39;41.5;43.85;43.23;45.16;46.21;46.18;45.08;44.89;48.38;50.68;51.65;52.89;50.98;44.5;42.8;43.9;44.46;43.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;8;7;8;12;7;10;8;8;8;12;9;13;12;10;8;8;9;9;9;9;7;7;8;9;9;10;8;10;12;10;13;9;9;1;43 9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;1;43 9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;1;43 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PBJ_B:GLN.19-.;2PBJ_B:TYR.20-.;2PBJ_B:THR.22-.;2PBJ_B:CYS.23-.;2PBJ_B:PRO.24-.;2PBJ_B:PHE.25-.;2PBJ_B:CYS.26-.;2PBJ_B:LYS.28-.;2PBJ_B:VAL.29-.;2PBJ_B:VAL.45-.;2PBJ_B:PRO.47-.;2PBJ_B:ARG.50-.;2PBJ_B:ILE.53-.;2PBJ_B:TYR.58-.;2PBJ_B:ARG.59-.;2PBJ_B:LYS.60-.;2PBJ_B:VAL.61-.;2PBJ_B:PRO.62-.;2PBJ_B:ILE.63-.;2PBJ_B:LEU.75-.;2PBJ_B:ASN.76-.;2PBJ_B:ASP.77-.;2PBJ_B:SER.78-.;2PBJ_B:SER.79-.;2PBJ_B:VAL.80-.;2PBJ_B:ILE.81-.;2PBJ_B:ILE.82-.;2PBJ_B:LYS.113-.;2PBJ_B:THR.116-.;2PBJ_B:GLU.117-.;2PBJ_B:PHE.118-.;2PBJ_B:LYS.121-.;2PBJ_B:TYR.122-.;2PBJ_B:ASP.152-.;2PBJ_B:ASP.153-.;2PBJ_H:CL..-.;2PBJ_I:HEM..-. 0.0 0.0 0.0 0.0 0.0 False False J . 4.0 20.0 20.0 0.0 False 28.19;29.99;29.71;29.03;30.51;31.28;33.94;35.9;37.09;35.79;35.88;37.55;37.46;34.7;28.85;39.45;43.74;44.99;45.01;45.35 28.190000534057617;29.989999771118164;29.71000099182129;29.030000686645508;30.510000228881836;31.280000686645508;33.94000244140625;35.900001525878906;37.09000015258789;35.790000915527344;35.880001068115234;37.54999923706055;37.46000289916992;34.70000076293945;28.849998474121094;39.45000076293945;43.7400016784668;44.9900016784668;45.0099983215332;45.349998474121094 21.299999237060547;22.030000686645508;20.73000144958496;19.479999542236328;20.68000030517578;23.740001678466797;26.5;28.81999969482422;34.32000160217285;28.81999969482422;30.0600004196167;29.850000381469727;26.40999984741211;26.479999542236328;30.0600004196167;31.079999923706055;28.790000915527344;31.649999618530273;31.649999618530273;35.880001068115234 False 20.0 20.0 0.0 0.3213448524475097 3.678314208984375 2.8 0.27 0.24 30.04 1.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.08 2.01 9279.0 2.840620484595483 31.926676446860405 28.61000061035156 2.8 2.8 2PBJ True 0.03 False True 2PBJ_GSH_J 2pbj 2007-03-28 dimeric X-RAY DIFFRACTION ISOMERASE, LYASE 5.5 2.8 2pbj__1__1.B__1.I_1.J 2pbj 1 holo 43 26 1.B B 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.A;1.B A;B 1;1 290;290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4;CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.I;1.J B;B 3;4 2pbj__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -18.320749999999997;21.14225;18.037 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 17 10 1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_61_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_25_type:hydrophobic_contacts;1.B_60_type:hydrophobic_contacts;1.B_121_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.B B 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.B B 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.I;1.R B;B 3;5 1.B_61_48;1.B_60_47;1.B_76_63;1.B_79_66;1.B_121_108;1.B_78_65;1.B_77_64;1.B_25_12 1.B_20_7;1.B_23_10;1.B_24_11;1.B_25_12;1.B_28_15;1.B_50_37;1.B_58_45;1.B_59_46;1.B_60_47;1.B_61_48;1.B_62_49;1.B_76_63;1.B_77_64;1.B_78_65;1.B_79_66;1.B_121_108;1.B_152_139 14.0 1.11 12.0 0.98 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1178', '1624', '348'] ['57.97', '52.35', '33.29', '33.77', '42.24'] ['17.15', '16.87', '7.04', '6.01', '18.34'] ['23.88', '25.60', '6.09', '4.73', '0.35'] ['0.00', '0.00', '0.17', '0.37', '3.45'] ['-134.30', '102.03', '-140.58', '39.48', '143.72'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['3.13'] ['1.57'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.21'] ['-2.26'] ['107.98'] ['HG12', 'C1', 'HA31'] ['1.70', '2.32', '1.89'] ['0.71', '0.43', '0.54'] ['70', '448', '203'] Pass GSH -271719 171 2PBJ__M__GSH 0.943 0.219 36.63 1.0 20.0 1.0 C 477.0 M 4.0 . True 0.226;0.298;0.218;0.21;0.211;0.183;0.205;0.205;0.179;0.159;0.169;0.234;0.224;0.209;0.275;0.193;0.285;0.258;0.251;0.201;0.211;0.242;0.25;0.187;0.225;0.182;0.237;0.191;0.395;0.167;0.188;0.244;0.243;0.195;0.247;0.171;0.284;0.203 0.359;0.546;0.082;0.15;0.371;0.372;0.273;-0.046;0.309;-0.849;-0.419;0.38;0.516;-0.181;0.772;-0.072;0.625;0.145;0.589;0.222;-0.012;0.326;0.791;-0.065;0.633;0.059;0.417;-0.257;1.52;-0.227;-0.402;0.422;-0.006;-0.046;0.681;-0.263;nan;nan 0.951;0.916;0.948;0.951;0.954;0.968;0.95;0.951;0.921;0.929;0.957;0.949;0.967;0.915;0.873;0.946;0.919;0.963;0.957;0.986;0.961;0.97;0.908;0.921;0.977;0.951;0.972;0.956;0.779;0.954;0.886;0.95;0.9;0.974;0.943;0.957;0.986;0.92 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.27;34.96;36.03;35.3;33.28;32.79;32.32;32.18;32.81;33.22;33.48;33.66;42.79;43.82;44.57;44.98;44.35;45.62;46.38;46.46;46.3;21.82;22.32;22.14;23.08;21.5;20.85;20.51;21.94;20.96;19.73;19.93;20.68;20.46;19.8;19.7;18.64;19.08;16.58;15.11;15.52;16.37;23.64;24.11;23.49;23.61;25.28;26.11;24.27;25.1;26.75;27.36;29.7;27.38;36.25;26.76;24.72;23.25;23.91;24.6;24.98;25.96;22.9;23.79;23.77;24.04;22.67;20.78;22.31;18.57;19.47;18.87;18.94;23.76;24.98;22.93;24.0;26.62;38.19;19.72;19.88;20.08;21.4;19.66;18.19;15.15;16.61;18.29;18.58;18.42;18.43;19.85;17.86;15.26;13.74;20.51;21.3;21.74;21.48;21.97;20.55;19.89;24.47;24.13;24.21;24.33;23.73;22.63;23.63;23.17;24.25;23.52;23.23;24.07;26.33;28.98;31.28;30.47;27.94;29.84;24.63;25.36;28.12;28.65;23.65;25.4;21.2;24.88;24.02;23.5;23.49;23.3;23.2;23.4;24.14;22.5;24.17;24.35;25.37;29.16;23.26;21.76;21.87;24.33;22.5;21.89;22.81;21.0;21.24;19.7;19.75;21.7;20.06;18.72;18.23;21.2;22.89;24.22;26.22;26.77;17.57;16.54;16.25;17.46;16.08;15.91;18.12;14.46;14.53;14.98;14.33;13.95;13.92;13.68;14.93;15.79;17.39;18.77;14.41;14.38;14.77;9.82;28.47;28.19;28.21;28.99;27.9;29.13;30.41;30.06;27.36;25.51;25.27;28.8;24.55;26.21;24.2;27.7;22.3;21.12;21.18;22.49;21.47;20.57;21.53;19.01;19.42;18.05;17.83;17.02;17.28;16.86;18.23;19.72;20.2;19.5;20.09;21.51;19.16;19.13;18.97;18.9;17.86;16.81;18.78;18.77;18.66;20.18;21.6;18.08;18.47;17.56;19.8;54.11;52.69;50.3;49.35;54.39;56.94;58.75;60.32;59.51;34.49;32.51;31.04;30.53;32.52;34.27;33.08;29.4;28.92;26.65;27.0;32.16;37.85;40.29;40.18;41.04;23.31;21.06;20.71;21.34;18.7;16.71;14.72;16.07;15.6;14.81;15.68;16.77;16.61;16.89;18.53;17.02;20.4;22.89;23.83;23.77;16.12;16.71;17.76;17.99;17.3;17.56;17.16;17.12;17.95;17.07;16.76;17.32;17.9;20.57;20.13;21.15;22.27;22.26;25.05;21.22;20.14;19.09;19.22;18.01;20.07;21.75;20.79;23.54;17.99;43.48;40.56;40.96;43.17;44.01;44.64;43.88;43.1;43.82;46.86;48.47;49.87;49.94;51.12;40.77;40.72;39.92;40.66;38.03;39.13;38.84;41.94;41.98;43.0;43.08;41.11;44.71;46.48;43.02;43.19;44.89;44.17;42.7;46.97;49.25;51.09;52.35;51.45;43.8;41.5;42.76;43.09;43.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;10;13;8;7;8;12;7;10;8;8;8;12;9;13;12;10;8;8;9;9;9;9;7;7;8;9;10;8;10;12;10;13;9;9;1;43 12;9;9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;9;7;9;11;9;12;8;8;1;43 12;9;9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;9;7;9;11;9;12;8;8;1;43 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PBJ_B:TYR.200-.;2PBJ_B:LYS.204-.;2PBJ_C:GLN.19-.;2PBJ_C:TYR.20-.;2PBJ_C:THR.22-.;2PBJ_C:CYS.23-.;2PBJ_C:PRO.24-.;2PBJ_C:PHE.25-.;2PBJ_C:CYS.26-.;2PBJ_C:LYS.28-.;2PBJ_C:VAL.29-.;2PBJ_C:VAL.45-.;2PBJ_C:PRO.47-.;2PBJ_C:ARG.50-.;2PBJ_C:ILE.53-.;2PBJ_C:TYR.58-.;2PBJ_C:ARG.59-.;2PBJ_C:LYS.60-.;2PBJ_C:VAL.61-.;2PBJ_C:PRO.62-.;2PBJ_C:ILE.63-.;2PBJ_C:LEU.75-.;2PBJ_C:ASN.76-.;2PBJ_C:ASP.77-.;2PBJ_C:SER.78-.;2PBJ_C:SER.79-.;2PBJ_C:VAL.80-.;2PBJ_C:ILE.81-.;2PBJ_C:LYS.113-.;2PBJ_C:THR.116-.;2PBJ_C:GLU.117-.;2PBJ_C:PHE.118-.;2PBJ_C:LYS.121-.;2PBJ_C:TYR.122-.;2PBJ_C:ASP.152-.;2PBJ_C:ASP.153-.;2PBJ_K:CL..-.;2PBJ_L:HEM..-. 0.0 0.0 0.0 0.0 0.0 False False M . 4.0 20.0 20.0 0.0 False 29.93;31.81;31.6;31.54;31.9;33.42;36.3;38.26;39.49;37.1;35.89;37.86;39.93;33.5;32.42;38.13;41.91;43.62;43.59;44.48 29.93000030517578;31.809999465942383;31.600000381469727;31.540000915527344;31.899999618530273;33.42000198364258;36.29999923706055;38.26000213623047;39.4900016784668;37.099998474121094;35.88999938964844;37.86000061035156;39.93000030517578;33.5;32.42000198364258;38.12999725341797;41.90999984741211;43.619998931884766;43.59000015258789;44.480003356933594 22.309999465942383;22.494999885559082;21.510000228881836;21.149999618530273;21.469999313354492;23.760000228881836;24.170000076293945;28.269999504089355;33.5;29.15999984741211;31.600000381469727;29.84000015258789;24.84999942779541;27.369998931884766;31.165000915527344;30.790000915527344;29.06999969482422;33.42000198364258;33.5;37.47999954223633 False 20.0 20.0 0.0 0.2732739448547363 3.678314208984375 2.8 0.27 0.24 30.04 1.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.08 2.01 9279.0 2.840620484595483 31.926676446860405 28.61000061035156 2.8 2.8 2PBJ True 0.03 False True 2PBJ_GSH_M 2pbj 2007-03-28 dimeric X-RAY DIFFRACTION ISOMERASE, LYASE 5.5 2.8 2pbj__2__1.C__1.L_1.M 2pbj 2 holo 43 28 1.C C 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.C;1.D C;D 1;1 290;290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4;CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.L;1.M C;C 3;4 2pbj__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 18.432100000000002;21.38195;18.8871 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 17 12 1.C_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_20_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_25_type:hydrophobic_contacts;1.C_60_type:hydrophobic_contacts;1.C_58_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_121_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.C_121_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True 1.C C 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.C C 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.L;1.S C;C 3;5 1.C_60_47;1.C_121_108;1.C_78_65;1.C_77_64;1.C_76_63;1.C_61_48;1.C_79_66;1.C_58_45;1.C_20_7;1.C_25_12 1.C_20_7;1.C_23_10;1.C_24_11;1.C_25_12;1.C_28_15;1.C_50_37;1.C_58_45;1.C_59_46;1.C_60_47;1.C_61_48;1.C_62_49;1.C_76_63;1.C_77_64;1.C_78_65;1.C_79_66;1.C_121_108;1.C_152_139 14.0 1.09 12.0 1.06 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1178', '1624', '348'] ['58.70', '52.30', '34.35', '34.85', '43.01'] ['18.03', '17.71', '6.95', '5.93', '19.23'] ['22.49', '24.66', '5.02', '5.83', '0.23'] ['0.00', '0.00', '0.17', '0.31', '4.31'] ['-135.70', '101.09', '-139.51', '40.57', '145.31'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.95'] ['1.57'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.48'] ['-2.79'] ['106.81'] ['HA31', 'HG12'] ['1.92', '1.63'] ['0.51', '0.78'] ['253', '38'] Pass GSH -271721 173 2PBJ__P__GSH 0.918 0.222 35.56 1.0 20.0 1.0 D 477.0 P 4.0 . True 0.355;0.232;0.224;0.151;0.178;0.286;0.276;0.212;0.17;0.236;0.165;0.164;0.275;0.238;0.202;0.245;0.243;0.194;0.164;0.179;0.245;0.228;0.212;0.19;0.123;0.154;0.207;0.175;0.324;0.216;0.257;0.218;0.229;0.16;0.276;0.168;0.273;0.221 2.022;0.249;0.333;-0.445;0.293;1.31;0.805;0.83;-0.739;0.405;-0.469;-0.252;0.519;0.319;0.046;0.2;-0.006;-0.112;-0.252;-0.404;0.363;0.502;0.246;0.166;-0.729;-0.604;-0.061;-0.453;0.807;0.439;0.354;0.11;-0.147;-0.503;1.041;-0.301;nan;nan 0.694;0.936;0.959;0.956;0.948;0.95;0.945;0.94;0.949;0.958;0.933;0.967;0.925;0.949;0.943;0.931;0.943;0.925;0.962;0.96;0.942;0.889;0.941;0.951;0.955;0.953;0.947;0.961;0.861;0.934;0.909;0.974;0.95;0.951;0.914;0.927;0.984;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 60.2;62.04;62.76;63.36;62.74;64.33;63.91;65.39;20.59;20.61;21.27;22.39;20.74;19.79;20.57;22.09;22.39;19.5;21.08;22.65;23.56;19.79;19.06;19.72;19.18;20.92;19.82;21.49;24.04;23.24;23.12;22.95;21.43;23.37;24.75;24.74;24.19;25.5;25.79;27.22;25.88;32.58;25.1;24.19;23.83;25.17;24.53;25.23;25.41;23.12;22.33;22.86;23.0;20.44;19.49;20.59;19.86;19.59;18.66;18.63;23.48;24.23;22.58;24.1;25.09;35.86;18.71;18.28;18.34;20.83;16.98;15.66;14.62;16.18;18.45;17.18;16.32;16.12;17.21;16.49;14.11;14.66;22.73;21.77;22.47;20.17;20.78;19.18;18.57;23.21;24.49;25.1;26.05;22.83;21.61;22.97;24.79;23.52;24.16;24.91;23.99;26.85;27.58;31.76;32.96;29.28;33.0;26.91;26.13;27.86;29.24;25.31;24.91;24.52;24.77;26.24;24.6;24.54;25.19;23.12;22.96;23.85;22.99;23.17;23.82;24.24;27.43;23.91;22.83;23.1;24.48;23.51;23.79;23.68;20.83;18.61;17.54;20.08;22.49;21.89;20.9;20.29;23.05;24.42;24.99;25.67;27.01;19.22;18.07;18.32;18.67;17.38;17.22;16.46;17.16;15.71;16.47;17.29;16.17;15.55;16.11;16.29;16.74;17.17;19.33;15.43;13.55;13.44;11.71;26.74;27.03;26.89;27.62;27.78;28.18;30.51;27.23;26.66;25.0;25.74;30.43;23.42;24.57;22.28;25.15;23.66;21.74;20.56;22.78;20.58;20.31;21.21;20.53;17.59;16.64;18.56;19.0;15.95;13.58;19.35;19.4;20.16;20.17;18.49;19.46;18.35;19.08;19.6;20.05;18.87;15.24;17.92;19.56;19.72;18.47;18.47;19.8;17.21;18.16;17.9;17.51;17.25;17.8;21.53;15.6;14.24;12.68;13.72;53.46;52.24;50.59;49.51;53.72;55.87;57.59;58.34;57.54;37.0;33.9;32.58;33.91;34.3;35.79;35.13;31.37;30.09;26.94;25.85;32.75;37.35;41.58;44.71;41.58;24.56;21.51;20.65;21.37;20.15;18.69;18.65;18.41;19.55;18.87;18.55;18.1;17.58;16.84;17.66;16.78;19.63;22.36;26.22;28.58;16.17;15.96;16.81;17.69;15.41;16.18;14.49;15.51;15.83;16.49;15.09;13.33;18.58;19.92;20.44;22.7;19.72;19.3;22.92;18.98;18.81;20.05;21.38;21.38;19.57;20.42;20.79;22.65;18.94;43.75;40.63;41.25;43.1;43.3;44.24;43.65;42.37;45.22;46.89;48.77;49.92;50.3;51.57;41.03;39.93;39.74;40.73;38.19;39.08;37.33;42.25;42.58;42.87;42.59;40.18;42.99;43.47;43.88;44.81;45.88;44.45;44.37;48.9;51.48;53.24;54.57;53.18;42.73;41.95;42.83;43.3;43.91 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;8;7;8;12;7;10;8;8;8;12;9;13;12;10;8;8;9;9;9;9;7;7;8;9;9;10;8;10;12;10;13;9;9;1;43 8;9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;1;43 8;9;12;7;6;7;11;6;9;7;7;7;11;8;12;11;9;7;7;8;8;8;8;6;6;7;8;8;9;7;9;11;9;12;8;8;1;43 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PBJ_C:ASP.110-.;2PBJ_D:GLN.19-.;2PBJ_D:TYR.20-.;2PBJ_D:THR.22-.;2PBJ_D:CYS.23-.;2PBJ_D:PRO.24-.;2PBJ_D:PHE.25-.;2PBJ_D:CYS.26-.;2PBJ_D:LYS.28-.;2PBJ_D:VAL.29-.;2PBJ_D:VAL.45-.;2PBJ_D:PRO.47-.;2PBJ_D:ARG.50-.;2PBJ_D:ILE.53-.;2PBJ_D:TYR.58-.;2PBJ_D:ARG.59-.;2PBJ_D:LYS.60-.;2PBJ_D:VAL.61-.;2PBJ_D:PRO.62-.;2PBJ_D:ILE.63-.;2PBJ_D:LEU.75-.;2PBJ_D:ASN.76-.;2PBJ_D:ASP.77-.;2PBJ_D:SER.78-.;2PBJ_D:SER.79-.;2PBJ_D:VAL.80-.;2PBJ_D:ILE.81-.;2PBJ_D:ILE.82-.;2PBJ_D:LYS.113-.;2PBJ_D:THR.116-.;2PBJ_D:GLU.117-.;2PBJ_D:PHE.118-.;2PBJ_D:LYS.121-.;2PBJ_D:TYR.122-.;2PBJ_D:ASP.152-.;2PBJ_D:ASP.153-.;2PBJ_N:CL..-.;2PBJ_O:HEM..-. 0.0 0.0 0.0 0.0 0.0 False False P . 4.0 20.0 20.0 0.0 False 28.25;30.51;29.69;30.03;29.62;31.44;33.94;35.79;38.24;35.51;35.1;37.82;38.3;32.28;28.73;39.34;43.13;43.98;44.97;44.62 28.25;30.510000228881836;29.690000534057617;30.030000686645508;29.6200008392334;31.440000534057617;33.94000244140625;35.790000915527344;38.2400016784668;35.5099983215332;35.099998474121094;37.81999969482422;38.29999923706055;32.28000259399414;28.73000144958496;39.34000015258789;43.12999725341797;43.980003356933594;44.970001220703125;44.619998931884766 22.700000762939453;22.920000076293945;20.59000015258789;20.170000076293945;20.899999618530273;23.479999542236328;23.834999084472656;27.84000015258789;32.28000259399414;27.84000015258789;29.690000534057617;29.280000686645508;25.190000534057617;25.835000038146973;29.655000686645508;31.600000381469727;27.505000114440918;32.62000274658203;32.98000144958496;35.64999961853027 False 20.0 20.0 0.0 0.2644534111022949 3.678314208984375 2.8 0.27 0.24 30.04 1.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.08 2.01 9279.0 2.840620484595483 31.926676446860405 28.61000061035156 2.8 2.8 2PBJ True 0.03 False True 2PBJ_GSH_P 2pbj 2007-03-28 dimeric X-RAY DIFFRACTION ISOMERASE, LYASE 5.5 2.8 2pbj__2__1.D__1.O_1.P 2pbj 2 holo 43 27 1.D D 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.C;1.D C;D 1;1 290;290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4;CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.O;1.P D;D 3;4 2pbj__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 18.16685;49.22495;18.35615 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 17 10 1.D_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_77_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_25_type:hydrophobic_contacts;1.D_60_type:hydrophobic_contacts;1.D_121_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.D_121_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_58_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.D D 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.D D 1 290 CATH__1.20.1050.10,CATH__3.40.30.10,CATH__6.20.200.30,SCOP2B__8035442,SCOP2B__8035444,Pfam__PF13410,Pfam__PF13417,UniProt__Q9N0A4 1.O;1.T D;D 3;5 1.D_58_45;1.D_61_48;1.D_60_47;1.D_79_66;1.D_121_108;1.D_78_65;1.D_77_64;1.D_25_12 1.D_20_7;1.D_23_10;1.D_24_11;1.D_25_12;1.D_28_15;1.D_50_37;1.D_58_45;1.D_59_46;1.D_60_47;1.D_61_48;1.D_62_49;1.D_76_63;1.D_77_64;1.D_78_65;1.D_79_66;1.D_121_108;1.D_152_139 14.0 1.19 12.0 1.14 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1178', '1624', '348'] ['58.37', '52.32', '32.84', '33.62', '42.27'] ['17.63', '17.50', '7.09', '6.03', '18.37'] ['23.11', '24.89', '5.97', '4.58', '0.41'] ['0.00', '0.00', '0.25', '0.37', '3.45'] ['-135.08', '101.32', '-141.03', '39.33', '143.78'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['3.24'] ['1.57'] ['CB1,CG1,CD1', 'CA2,CB2,SG2'] ['372', '34'] ['113.04', '114.19'] ['2.23', '1.12'] ['0.18', '0.10'] ['-2.49', '-2.67'] ['107.47', '111.19'] ['C1', 'HG12', 'HA31'] ['2.34', '1.70', '1.91'] ['0.41', '0.72', '0.53'] ['508', '65', '222'] Pass GSH -274039 225 2F8F__C__GSH 0.903 0.148 37.5 0.8 20.0 1.0 A 212.0 C 2.0 . True 0.126;0.123;0.128;0.13;0.107;0.099;0.097;0.123;0.097;0.112;0.09;0.1;0.095;0.107;0.104;0.101;0.089;0.104;0.106;0.117;0.105;0.106;0.12;0.187;0.166;0.238;0.102;0.088;0.099;0.108;0.105;0.116;0.083;0.117;0.147;0.102;0.143;0.116 0.118;-0.095;0.214;-0.257;-0.169;-0.395;-0.637;0.201;-0.371;-0.684;-0.781;-0.258;-0.342;-0.597;-0.494;-0.301;-0.504;-0.397;-0.275;-0.232;-0.206;-0.453;-0.492;1.465;0.756;2.119;-0.821;-0.822;-0.275;-0.521;-0.206;-0.546;-0.753;-0.232;-0.204;-0.438;0.292;-0.248 0.93;0.899;0.868;0.897;0.968;0.973;0.979;0.938;0.921;0.968;0.959;0.965;0.985;0.948;0.968;0.974;0.971;0.958;0.973;0.973;0.974;0.968;0.975;0.844;0.868;0.833;0.957;0.975;0.989;0.924;0.985;0.958;0.983;0.977;0.916;0.98;0.969;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0;1.0;1.0;1.0 32.69;35.37;36.91;36.91;36.35;38.08;40.83;39.68;41.42;38.95;39.12;39.17;41.61;42.55;42.53;42.15;45.0;48.62;46.69;42.7;40.74;39.54;38.92;37.85;37.27;35.91;35.71;37.28;41.01;44.84;46.32;49.57;49.64;51.63;33.99;33.17;32.56;32.66;33.27;30.99;31.24;30.73;30.95;31.12;34.5;29.98;29.73;30.33;29.88;30.38;28.27;27.69;28.81;35.82;35.43;35.39;35.81;34.18;33.8;30.95;32.39;32.09;32.03;31.32;31.02;30.56;32.07;35.88;35.56;35.37;35.15;36.03;35.45;35.22;30.87;30.66;30.67;30.55;30.52;30.53;30.64;32.57;34.02;34.34;33.13;32.98;32.66;33.49;32.57;31.71;30.72;31.97;31.26;30.68;30.6;30.35;29.48;28.54;28.58;27.79;27.37;27.04;25.79;27.97;29.65;34.12;31.74;31.43;29.4;35.59;25.68;26.39;25.98;25.56;25.5;26.18;29.71;27.12;25.97;26.21;27.0;26.35;26.75;26.67;25.73;26.72;27.9;27.98;27.46;27.61;25.4;24.96;24.46;24.24;24.73;24.89;25.3;22.55;22.76;23.15;22.41;22.58;23.23;22.85;23.87;23.97;25.12;23.69;24.88;26.9;26.52;23.84;23.65;24.36;24.73;23.88;24.66;24.15;24.91;24.83;24.2;23.84;24.56;23.45;23.24;23.86;24.51;24.74;24.15;24.55;26.59;25.19;27.24;39.52;40.79;41.26;40.81;41.34;42.7;43.13;43.89;44.33;45.04;44.18;44.47;49.99;51.84;53.47;53.51;51.81;52.29;51.67;52.86;55.14;57.47;57.98;58.5;57.14;58.31;59.58;59.46;24.3;25.45;24.85;24.41;25.18;27.68;27.49;31.29;35.49;23.38;23.53;23.29;23.65;23.03;22.67;22.85;23.18;22.77;22.51;22.63;21.49;21.81;21.26;22.05;22.15;21.48;21.14;20.07;21.68;19.76;21.88;22.03;22.38;22.87;21.63;22.8;23.43;24.34;24.05;24.22;22.0;22.94;23.68;21.5;24.84;25.56;25.84;25.66;25.78;27.86;29.23;29.41;25.21;25.78;25.93;25.47;25.84;25.95;29.67;26.29;33.04;33.09;31.47;32.16;32.2;34.58;35.77;39.71;41.49;28.84;28.61;27.63;26.84;29.26;28.36;30.83;26.56;26.18;25.73;25.82;26.04;25.9;26.18;30.0;29.19;28.36;27.71;28.01;28.62;28.34;29.9;28.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;5;12;6;7;9;15;8;10;9;5;5;12;9;8;6;8;7;9;6;9;10;13;9;9;10;9;5;10;6;10;9;9;10;8;9;9 11;8;4;11;5;6;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 11;8;4;11;5;6;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2F8F_A:PHE.11-.;2F8F_A:ASN.12-.;2F8F_A:GLY.15-.;2F8F_A:ARG.16-.;2F8F_A:ALA.17-.;2F8F_A:SER.19-.;2F8F_A:ILE.20-.;2F8F_A:TRP.41-.;2F8F_A:PRO.42-.;2F8F_A:LYS.45-.;2F8F_A:ILE.48-.;2F8F_A:GLY.50-.;2F8F_A:GLY.51-.;2F8F_A:ARG.52-.;2F8F_A:LEU.53-.;2F8F_A:PRO.54-.;2F8F_A:ALA.55-.;2F8F_A:VAL.69-.;2F8F_A:SER.71-.;2F8F_A:LEU.72-.;2F8F_A:ALA.73-.;2F8F_A:ILE.74-.;2F8F_A:GLU.103-.;2F8F_A:TYR.110-.;2F8F_A:LEU.113-.;2F8F_A:MET.114-.;2F8F_B:LYS.97-.;2F8F_B:ILE.99-.;2F8F_B:GLY.100-.;2F8F_B:GLN.101-.;2F8F_B:ALA.102-.;2F8F_B:GLU.103-.;2F8F_B:ASP.104-.;2F8F_B:LEU.105-.;2F8F_B:LYS.131-.;2F8F_B:VAL.134-.;2F8F_B:LEU.135-.;2F8F_B:ILE.138-. 8.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 34.8;34.73;32.83;32.2;29.88;35.22;35.74;36.76;36.24;37.69;39.54;38.26;34.37;42.24;49.42;40.66;40.89;39.61;40.2;38.72 34.79999923706055;34.72999954223633;32.82999801635742;32.20000076293945;29.8799991607666;35.220001220703125;35.7400016784668;36.76000213623047;36.2400016784668;37.689998626708984;39.540000915527344;38.26000213623047;34.369998931884766;42.2400016784668;49.42000198364258;40.65999984741211;40.88999938964844;39.6099967956543;40.20000076293945;38.720001220703125 25.755001068115234;27.85999870300293;26.899999618530273;27.35999870300293;26.670000076293945;27.204999923706055;29.399999618530273;29.9399995803833;34.47500038146973;32.06999969482422;34.119998931884766;32.56999969482422;31.71000099182129;35.5049991607666;36.349998474121094;32.47999954223633;32.09000015258789;31.740001678466797;31.43000030517578;32.029998779296875 False 20.0 20.0 0.0 0.2613067626953125 0.4525773525238037 2.1 0.2875 0.221 8.94 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 1.48 3461.0 2.003457951600895 37.760422764826565 36.90999984741211 2.1 1.993 ? 2F8F True 0.0664999999999999 False False 2F8F_GSH_C 2f8f 2005-12-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.1 2f8f__1__1.A__1.C 2f8f 1 artifact 16 12 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.C A 2 2f8f__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 15.81765;0.6084;25.610500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 16 12 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.E;1.F A;B 3;3 1.A_52_48;1.A_16_12;1.A_72_68;1.A_41_37;1.A_71_67;1.A_53_49;1.A_70_66;1.A_45_41 1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.A_114_110;1.B_100_97;1.B_101_98;1.B_104_101 15.0 3.01 18.0 1.67 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117', '116'] ['62.71', '65.80', '66.75', '65.11', '53.18', '36.63', '72.24'] ['17.20', '14.92', '29.89', '29.86', '8.21', '18.57', '29.79'] ['11.04', '5.95', '2.85', '0.07', '2.72', '15.74', '16.36'] ['0.00', '0.15', '1.37', '1.14', '0.54', '0.00', '0.00'] ['-74.32', '104.56', '161.42', '-19.70', '-117.57', '-30.76', '-148.85'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.16', '8.50'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '639', '7200', '34', '303'] ['110.30', '122.14', '113.38', '124.09', '114.19', '112.74'] ['2.38', '3.53', '3.41', '2.27', '1.12', '3.47'] ['1.08', '0.01', '0.31', '0.00', '0.48', '0.02'] ['2.80', '-2.05', '3.63', '-2.10', '2.64', '2.52'] ['116.98', '114.92', '125.74', '119.33', '117.17', '121.51'] yes ['CA1'] ['WRONG HAND'] Fail GSH -274040 226 2F8F__D__GSH 0.899 0.184 37.81 0.8 20.0 1.0 B 301.0 D 2.0 . True 0.106;0.089;0.097;0.087;0.147;0.11;0.129;0.103;0.134;0.225;0.175;0.076;0.083;0.092;0.117;0.102;0.094;0.12;0.099;0.085;0.101;0.104;0.087;0.118;0.091;0.083;0.122;0.12;0.094;0.123;0.116;0.152;0.177;0.175 -0.766;-0.444;-0.684;-0.693;-0.204;-0.276;0.01;-0.514;0.121;2.163;0.73;-0.663;-0.951;-0.448;-0.227;-0.279;-0.424;-0.574;-0.596;-0.511;-0.241;-0.641;-0.837;-0.004;-0.467;-0.821;-0.002;-0.171;-0.411;-0.105;-0.546;0.725;0.978;0.963 0.957;0.973;0.917;0.964;0.939;0.971;0.982;0.981;0.963;0.872;0.898;0.913;0.935;0.972;0.956;0.96;0.924;0.953;0.945;0.984;0.988;0.959;0.97;0.96;0.991;0.967;0.958;0.977;0.981;0.972;0.958;0.892;0.833;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0 24.8;26.1;25.79;26.05;26.16;27.85;28.09;31.52;34.96;22.94;22.62;22.94;22.63;22.31;21.71;22.57;22.58;22.37;21.57;20.79;18.58;22.49;25.18;25.67;25.62;25.59;26.18;28.26;29.7;29.12;34.78;33.96;32.92;32.59;33.88;36.8;39.97;42.75;43.84;30.16;30.34;29.27;28.58;30.76;31.11;32.02;28.75;27.74;27.08;26.35;28.1;27.83;28.06;29.34;29.64;28.35;28.2;27.79;28.89;27.41;28.64;28.08;27.68;27.33;28.08;27.44;27.09;28.18;24.7;27.76;34.69;38.27;39.58;39.59;39.24;41.7;44.52;43.9;45.92;44.6;45.39;41.7;44.08;44.93;45.97;44.61;47.45;48.45;49.59;42.14;40.6;39.72;38.81;38.44;38.41;37.13;37.46;38.17;39.48;40.43;44.57;46.86;47.77;47.72;35.46;33.96;33.26;32.8;34.24;29.57;30.08;30.63;30.32;30.53;27.84;29.09;29.92;36.58;35.33;35.63;35.24;33.81;31.63;30.57;30.31;29.83;30.67;30.02;29.63;29.61;31.15;36.03;36.07;35.99;35.81;36.02;36.01;36.07;32.18;32.1;31.76;31.25;31.75;32.22;32.43;33.19;35.19;33.93;32.39;32.21;31.88;32.28;32.1;29.88;33.25;30.96;30.61;29.74;31.13;29.47;28.22;27.25;27.49;26.7;26.73;25.99;25.58;26.99;29.13;34.04;34.4;33.95;33.52;39.85;25.08;25.49;25.64;25.69;25.07;25.12;24.56;20.12;26.01;25.87;26.75;26.38;26.21;26.89;25.73;27.05;27.77;28.44;28.15;27.44;27.66;26.79;25.9;25.66;26.69;27.52;26.53;22.14;22.32;22.72;22.35;22.7;21.57;23.17;23.5;23.86;24.45;23.96;25.4;29.52;28.06;23.71;23.53;24.41;24.86;23.8;24.25;23.82;24.06;23.67;23.65;22.6;24.25;24.0;22.8;23.43;24.34;24.05;24.22;22.0;22.94;23.68;21.5;38.91;39.73;40.26;40.48;39.94;40.63;41.85;40.85;42.44;41.76;41.76;41.36;48.78;50.49;51.96;51.74;50.65;50.77;50.11;50.8;53.36;55.28;55.91;56.48;54.86;55.48;56.64;56.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;. 10;5;10;9;10;8;9;9;9;12;9;5;12;6;9;15;8;10;9;5;5;12;9;8;6;8;7;9;6;9;10;13;9;9 9;4;9;8;9;7;8;8;8;11;8;4;11;5;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8 9;4;9;8;9;7;8;8;8;11;8;4;11;5;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2F8F_A:LYS.97-.;2F8F_A:GLY.100-.;2F8F_A:GLN.101-.;2F8F_A:ASP.104-.;2F8F_A:LYS.131-.;2F8F_A:VAL.134-.;2F8F_A:LEU.135-.;2F8F_A:ILE.138-.;2F8F_B:ILE.9-.;2F8F_B:PHE.11-.;2F8F_B:ASN.12-.;2F8F_B:GLY.15-.;2F8F_B:ARG.16-.;2F8F_B:ALA.17-.;2F8F_B:ILE.20-.;2F8F_B:TRP.41-.;2F8F_B:PRO.42-.;2F8F_B:LYS.45-.;2F8F_B:ILE.48-.;2F8F_B:GLY.50-.;2F8F_B:GLY.51-.;2F8F_B:ARG.52-.;2F8F_B:LEU.53-.;2F8F_B:PRO.54-.;2F8F_B:ALA.55-.;2F8F_B:VAL.69-.;2F8F_B:SER.71-.;2F8F_B:LEU.72-.;2F8F_B:ALA.73-.;2F8F_B:ILE.74-.;2F8F_B:GLU.103-.;2F8F_B:TYR.110-.;2F8F_B:LEU.113-.;2F8F_B:MET.114-. 4.0 0.0 2.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 35.98;33.58;31.6;29.07;32.78;33.44;33.53;35.77;35.81;36.85;39.37;39.59;38.68;41.74;47.66;42.04;43.08;42.09;43.5;40.14 35.980003356933594;33.58000183105469;31.600000381469727;29.06999969482422;32.78000259399414;33.44000244140625;33.529998779296875;35.77000045776367;35.80999755859375;36.849998474121094;39.369998931884766;39.59000015258789;38.68000030517578;41.7400016784668;47.65999984741211;42.040000915527344;43.08000183105469;42.09000015258789;43.5;40.13999938964844 26.715001106262207;26.610000610351562;26.989999771118164;26.84000015258789;28.059999465942383;29.09500026702881;29.130001068115234;32.280001640319824;34.040000915527344;32.190001487731934;33.9950008392334;33.31500053405762;31.61500072479248;35.89500045776367;38.42500114440918;33.31500053405762;31.924999237060547;31.630001068115234;31.690000534057617;31.760000228881836 True 20.0 20.0 0.0 0.1757440567016601 0.4525773525238037 2.1 0.2875 0.221 8.94 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 1.48 3461.0 2.003457951600895 37.760422764826565 36.90999984741211 2.1 1.993 ? 2F8F True 0.0664999999999999 False False 2F8F_GSH_D 2f8f 2005-12-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.1 2f8f__1__1.B__1.D 2f8f 1 artifact 17 12 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.D B 2 2f8f__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 24.43035;-20.597900000000003;17.5119 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.F B 3 1.B_16_13;1.B_41_38;1.B_70_67;1.B_71_68;1.B_45_42;1.B_53_50;1.B_52_49;1.B_72_69 1.A_100_96;1.A_101_97;1.A_104_100;1.A_131_127;1.B_11_8;1.B_16_13;1.B_41_38;1.B_45_42;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_69_66;1.B_70_67;1.B_71_68;1.B_72_69;1.B_114_111 15.0 3.02 18.0 1.45 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['49.93', '69.14'] ['18.57', '23.74'] ['29.03', '23.30'] ['0.00', '0.00'] ['-17.46', '-141.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.27', '8.31'] ['1.42', '1.39'] ['CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '34', '303'] ['113.04', '114.19', '112.74'] ['2.23', '1.12', '3.47'] ['0.21', '2.18', '0.32'] ['-2.27', '4.15', '2.65'] ['107.96', '118.86', '121.93'] ['N1', 'HN12', 'SG2', 'HB23', 'HB23'] ['2.23', '1.94', '2.77', '2.50', '2.52'] ['0.70', '0.65', '0.58', '0.47', '0.45'] ['10', '14', '22', '40', '46'] yes ['CA1'] ['WRONG HAND'] Fail GSH -274041 227 2F8F__C__GSH 0.903 0.148 37.5 0.8 20.0 1.0 A 212.0 C 2.0 . True 0.126;0.123;0.128;0.13;0.107;0.099;0.097;0.123;0.097;0.112;0.09;0.1;0.095;0.107;0.104;0.101;0.089;0.104;0.106;0.117;0.105;0.106;0.12;0.187;0.166;0.238;0.102;0.088;0.099;0.108;0.105;0.116;0.083;0.117;0.147;0.102;0.143;0.116 0.118;-0.095;0.214;-0.257;-0.169;-0.395;-0.637;0.201;-0.371;-0.684;-0.781;-0.258;-0.342;-0.597;-0.494;-0.301;-0.504;-0.397;-0.275;-0.232;-0.206;-0.453;-0.492;1.465;0.756;2.119;-0.821;-0.822;-0.275;-0.521;-0.206;-0.546;-0.753;-0.232;-0.204;-0.438;0.292;-0.248 0.93;0.899;0.868;0.897;0.968;0.973;0.979;0.938;0.921;0.968;0.959;0.965;0.985;0.948;0.968;0.974;0.971;0.958;0.973;0.973;0.974;0.968;0.975;0.844;0.868;0.833;0.957;0.975;0.989;0.924;0.985;0.958;0.983;0.977;0.916;0.98;0.969;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0;1.0;1.0;1.0 32.69;35.37;36.91;36.91;36.35;38.08;40.83;39.68;41.42;38.95;39.12;39.17;41.61;42.55;42.53;42.15;45.0;48.62;46.69;42.7;40.74;39.54;38.92;37.85;37.27;35.91;35.71;37.28;41.01;44.84;46.32;49.57;49.64;51.63;33.99;33.17;32.56;32.66;33.27;30.99;31.24;30.73;30.95;31.12;34.5;29.98;29.73;30.33;29.88;30.38;28.27;27.69;28.81;35.82;35.43;35.39;35.81;34.18;33.8;30.95;32.39;32.09;32.03;31.32;31.02;30.56;32.07;35.88;35.56;35.37;35.15;36.03;35.45;35.22;30.87;30.66;30.67;30.55;30.52;30.53;30.64;32.57;34.02;34.34;33.13;32.98;32.66;33.49;32.57;31.71;30.72;31.97;31.26;30.68;30.6;30.35;29.48;28.54;28.58;27.79;27.37;27.04;25.79;27.97;29.65;34.12;31.74;31.43;29.4;35.59;25.68;26.39;25.98;25.56;25.5;26.18;29.71;27.12;25.97;26.21;27.0;26.35;26.75;26.67;25.73;26.72;27.9;27.98;27.46;27.61;25.4;24.96;24.46;24.24;24.73;24.89;25.3;22.55;22.76;23.15;22.41;22.58;23.23;22.85;23.87;23.97;25.12;23.69;24.88;26.9;26.52;23.84;23.65;24.36;24.73;23.88;24.66;24.15;24.91;24.83;24.2;23.84;24.56;23.45;23.24;23.86;24.51;24.74;24.15;24.55;26.59;25.19;27.24;39.52;40.79;41.26;40.81;41.34;42.7;43.13;43.89;44.33;45.04;44.18;44.47;49.99;51.84;53.47;53.51;51.81;52.29;51.67;52.86;55.14;57.47;57.98;58.5;57.14;58.31;59.58;59.46;24.3;25.45;24.85;24.41;25.18;27.68;27.49;31.29;35.49;23.38;23.53;23.29;23.65;23.03;22.67;22.85;23.18;22.77;22.51;22.63;21.49;21.81;21.26;22.05;22.15;21.48;21.14;20.07;21.68;19.76;21.88;22.03;22.38;22.87;21.63;22.8;23.43;24.34;24.05;24.22;22.0;22.94;23.68;21.5;24.84;25.56;25.84;25.66;25.78;27.86;29.23;29.41;25.21;25.78;25.93;25.47;25.84;25.95;29.67;26.29;33.04;33.09;31.47;32.16;32.2;34.58;35.77;39.71;41.49;28.84;28.61;27.63;26.84;29.26;28.36;30.83;26.56;26.18;25.73;25.82;26.04;25.9;26.18;30.0;29.19;28.36;27.71;28.01;28.62;28.34;29.9;28.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;5;12;6;7;9;15;8;10;9;5;5;12;9;8;6;8;7;9;6;9;10;13;9;9;10;9;5;10;6;10;9;9;10;8;9;9 11;8;4;11;5;6;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 11;8;4;11;5;6;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2F8F_A:PHE.11-.;2F8F_A:ASN.12-.;2F8F_A:GLY.15-.;2F8F_A:ARG.16-.;2F8F_A:ALA.17-.;2F8F_A:SER.19-.;2F8F_A:ILE.20-.;2F8F_A:TRP.41-.;2F8F_A:PRO.42-.;2F8F_A:LYS.45-.;2F8F_A:ILE.48-.;2F8F_A:GLY.50-.;2F8F_A:GLY.51-.;2F8F_A:ARG.52-.;2F8F_A:LEU.53-.;2F8F_A:PRO.54-.;2F8F_A:ALA.55-.;2F8F_A:VAL.69-.;2F8F_A:SER.71-.;2F8F_A:LEU.72-.;2F8F_A:ALA.73-.;2F8F_A:ILE.74-.;2F8F_A:GLU.103-.;2F8F_A:TYR.110-.;2F8F_A:LEU.113-.;2F8F_A:MET.114-.;2F8F_B:LYS.97-.;2F8F_B:ILE.99-.;2F8F_B:GLY.100-.;2F8F_B:GLN.101-.;2F8F_B:ALA.102-.;2F8F_B:GLU.103-.;2F8F_B:ASP.104-.;2F8F_B:LEU.105-.;2F8F_B:LYS.131-.;2F8F_B:VAL.134-.;2F8F_B:LEU.135-.;2F8F_B:ILE.138-. 8.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 34.8;34.73;32.83;32.2;29.88;35.22;35.74;36.76;36.24;37.69;39.54;38.26;34.37;42.24;49.42;40.66;40.89;39.61;40.2;38.72 34.79999923706055;34.72999954223633;32.82999801635742;32.20000076293945;29.8799991607666;35.220001220703125;35.7400016784668;36.76000213623047;36.2400016784668;37.689998626708984;39.540000915527344;38.26000213623047;34.369998931884766;42.2400016784668;49.42000198364258;40.65999984741211;40.88999938964844;39.6099967956543;40.20000076293945;38.720001220703125 25.755001068115234;27.85999870300293;26.899999618530273;27.35999870300293;26.670000076293945;27.204999923706055;29.399999618530273;29.9399995803833;34.47500038146973;32.06999969482422;34.119998931884766;32.56999969482422;31.71000099182129;35.5049991607666;36.349998474121094;32.47999954223633;32.09000015258789;31.740001678466797;31.43000030517578;32.029998779296875 False 20.0 20.0 0.0 0.2613067626953125 0.4525773525238037 2.1 0.2875 0.221 8.94 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 1.48 3461.0 2.003457951600895 37.760422764826565 36.90999984741211 2.1 1.993 ? 2F8F True 0.0664999999999999 False False 2F8F_GSH_C 2f8f 2005-12-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.1 2f8f__2__1.A_2.B__1.C 2f8f 2 artifact 17 13 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.C A 2 2f8f__2__1.C 1 C GSH SMALLMOLECULE cofactor 11 15.81765;0.6084;25.610500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_39_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 2.F;1.E B;A 3;3 1.A_52_48;1.A_16_12;1.A_72_68;1.A_41_37;1.A_71_67;1.A_53_49;1.A_70_66;1.A_45_41;2.B_39_36 1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.A_114_110;2.B_38_35;2.B_39_36;2.B_40_37;2.B_42_39 15.0 3.01 18.0 1.67 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117', '116'] ['62.71', '65.80', '66.75', '65.11', '53.18', '36.63', '72.24'] ['17.20', '14.92', '29.89', '29.86', '8.21', '18.57', '29.79'] ['11.04', '5.95', '2.85', '0.07', '2.72', '15.74', '16.36'] ['0.00', '0.15', '1.37', '1.14', '0.54', '0.00', '0.00'] ['-74.32', '104.56', '161.42', '-19.70', '-117.57', '-30.76', '-148.85'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.16', '8.50'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '639', '7200', '34', '303'] ['110.30', '122.14', '113.38', '124.09', '114.19', '112.74'] ['2.38', '3.53', '3.41', '2.27', '1.12', '3.47'] ['1.08', '0.01', '0.31', '0.00', '0.48', '0.02'] ['2.80', '-2.05', '3.63', '-2.10', '2.64', '2.52'] ['116.98', '114.92', '125.74', '119.33', '117.17', '121.51'] yes ['CA1'] ['WRONG HAND'] Fail GSH -274042 228 2F8F__D__GSH 0.899 0.184 37.81 0.8 20.0 1.0 B 301.0 D 2.0 . True 0.106;0.089;0.097;0.087;0.147;0.11;0.129;0.103;0.134;0.225;0.175;0.076;0.083;0.092;0.117;0.102;0.094;0.12;0.099;0.085;0.101;0.104;0.087;0.118;0.091;0.083;0.122;0.12;0.094;0.123;0.116;0.152;0.177;0.175 -0.766;-0.444;-0.684;-0.693;-0.204;-0.276;0.01;-0.514;0.121;2.163;0.73;-0.663;-0.951;-0.448;-0.227;-0.279;-0.424;-0.574;-0.596;-0.511;-0.241;-0.641;-0.837;-0.004;-0.467;-0.821;-0.002;-0.171;-0.411;-0.105;-0.546;0.725;0.978;0.963 0.957;0.973;0.917;0.964;0.939;0.971;0.982;0.981;0.963;0.872;0.898;0.913;0.935;0.972;0.956;0.96;0.924;0.953;0.945;0.984;0.988;0.959;0.97;0.96;0.991;0.967;0.958;0.977;0.981;0.972;0.958;0.892;0.833;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7777777777777778;1.0;1.0;1.0 24.8;26.1;25.79;26.05;26.16;27.85;28.09;31.52;34.96;22.94;22.62;22.94;22.63;22.31;21.71;22.57;22.58;22.37;21.57;20.79;18.58;22.49;25.18;25.67;25.62;25.59;26.18;28.26;29.7;29.12;34.78;33.96;32.92;32.59;33.88;36.8;39.97;42.75;43.84;30.16;30.34;29.27;28.58;30.76;31.11;32.02;28.75;27.74;27.08;26.35;28.1;27.83;28.06;29.34;29.64;28.35;28.2;27.79;28.89;27.41;28.64;28.08;27.68;27.33;28.08;27.44;27.09;28.18;24.7;27.76;34.69;38.27;39.58;39.59;39.24;41.7;44.52;43.9;45.92;44.6;45.39;41.7;44.08;44.93;45.97;44.61;47.45;48.45;49.59;42.14;40.6;39.72;38.81;38.44;38.41;37.13;37.46;38.17;39.48;40.43;44.57;46.86;47.77;47.72;35.46;33.96;33.26;32.8;34.24;29.57;30.08;30.63;30.32;30.53;27.84;29.09;29.92;36.58;35.33;35.63;35.24;33.81;31.63;30.57;30.31;29.83;30.67;30.02;29.63;29.61;31.15;36.03;36.07;35.99;35.81;36.02;36.01;36.07;32.18;32.1;31.76;31.25;31.75;32.22;32.43;33.19;35.19;33.93;32.39;32.21;31.88;32.28;32.1;29.88;33.25;30.96;30.61;29.74;31.13;29.47;28.22;27.25;27.49;26.7;26.73;25.99;25.58;26.99;29.13;34.04;34.4;33.95;33.52;39.85;25.08;25.49;25.64;25.69;25.07;25.12;24.56;20.12;26.01;25.87;26.75;26.38;26.21;26.89;25.73;27.05;27.77;28.44;28.15;27.44;27.66;26.79;25.9;25.66;26.69;27.52;26.53;22.14;22.32;22.72;22.35;22.7;21.57;23.17;23.5;23.86;24.45;23.96;25.4;29.52;28.06;23.71;23.53;24.41;24.86;23.8;24.25;23.82;24.06;23.67;23.65;22.6;24.25;24.0;22.8;23.43;24.34;24.05;24.22;22.0;22.94;23.68;21.5;38.91;39.73;40.26;40.48;39.94;40.63;41.85;40.85;42.44;41.76;41.76;41.36;48.78;50.49;51.96;51.74;50.65;50.77;50.11;50.8;53.36;55.28;55.91;56.48;54.86;55.48;56.64;56.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;. 10;5;10;9;10;8;9;9;9;12;9;5;12;6;9;15;8;10;9;5;5;12;9;8;6;8;7;9;6;9;10;13;9;9 9;4;9;8;9;7;8;8;8;11;8;4;11;5;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8 9;4;9;8;9;7;8;8;8;11;8;4;11;5;8;14;7;9;8;4;4;11;8;7;5;7;6;8;5;8;9;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2F8F_A:LYS.97-.;2F8F_A:GLY.100-.;2F8F_A:GLN.101-.;2F8F_A:ASP.104-.;2F8F_A:LYS.131-.;2F8F_A:VAL.134-.;2F8F_A:LEU.135-.;2F8F_A:ILE.138-.;2F8F_B:ILE.9-.;2F8F_B:PHE.11-.;2F8F_B:ASN.12-.;2F8F_B:GLY.15-.;2F8F_B:ARG.16-.;2F8F_B:ALA.17-.;2F8F_B:ILE.20-.;2F8F_B:TRP.41-.;2F8F_B:PRO.42-.;2F8F_B:LYS.45-.;2F8F_B:ILE.48-.;2F8F_B:GLY.50-.;2F8F_B:GLY.51-.;2F8F_B:ARG.52-.;2F8F_B:LEU.53-.;2F8F_B:PRO.54-.;2F8F_B:ALA.55-.;2F8F_B:VAL.69-.;2F8F_B:SER.71-.;2F8F_B:LEU.72-.;2F8F_B:ALA.73-.;2F8F_B:ILE.74-.;2F8F_B:GLU.103-.;2F8F_B:TYR.110-.;2F8F_B:LEU.113-.;2F8F_B:MET.114-. 4.0 0.0 2.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 35.98;33.58;31.6;29.07;32.78;33.44;33.53;35.77;35.81;36.85;39.37;39.59;38.68;41.74;47.66;42.04;43.08;42.09;43.5;40.14 35.980003356933594;33.58000183105469;31.600000381469727;29.06999969482422;32.78000259399414;33.44000244140625;33.529998779296875;35.77000045776367;35.80999755859375;36.849998474121094;39.369998931884766;39.59000015258789;38.68000030517578;41.7400016784668;47.65999984741211;42.040000915527344;43.08000183105469;42.09000015258789;43.5;40.13999938964844 26.715001106262207;26.610000610351562;26.989999771118164;26.84000015258789;28.059999465942383;29.09500026702881;29.130001068115234;32.280001640319824;34.040000915527344;32.190001487731934;33.9950008392334;33.31500053405762;31.61500072479248;35.89500045776367;38.42500114440918;33.31500053405762;31.924999237060547;31.630001068115234;31.690000534057617;31.760000228881836 True 20.0 20.0 0.0 0.1757440567016601 0.4525773525238037 2.1 0.2875 0.221 8.94 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 1.48 3461.0 2.003457951600895 37.760422764826565 36.90999984741211 2.1 1.993 ? 2F8F True 0.0664999999999999 False False 2F8F_GSH_D 2f8f 2005-12-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.1 2f8f__2__2.B__2.D 2f8f 2 artifact 17 12 2.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 2.D B 2 2f8f__2__2.D 2 D GSH SMALLMOLECULE cofactor 11 24.84865;18.1991;35.4841 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 2.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_71_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.B_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8038602,SCOP2B__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 2.F B 3 2.B_16_13;2.B_41_38;2.B_70_67;2.B_71_68;2.B_45_42;2.B_53_50;2.B_52_49;2.B_72_69 1.A_38_34;1.A_39_35;1.A_40_36;1.A_42_38;2.B_11_8;2.B_16_13;2.B_41_38;2.B_45_42;2.B_51_48;2.B_52_49;2.B_53_50;2.B_54_51;2.B_69_66;2.B_70_67;2.B_71_68;2.B_72_69;2.B_114_111 15.0 3.02 18.0 1.45 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['49.93', '69.14'] ['18.57', '23.74'] ['29.03', '23.30'] ['0.00', '0.00'] ['-17.46', '-141.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.27', '8.31'] ['1.42', '1.39'] ['CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '34', '303'] ['113.04', '114.19', '112.74'] ['2.23', '1.12', '3.47'] ['0.21', '2.18', '0.32'] ['-2.27', '4.15', '2.65'] ['107.96', '118.86', '121.93'] ['N1', 'HN12', 'SG2', 'HB23', 'HB23'] ['2.23', '1.94', '2.77', '2.50', '2.52'] ['0.70', '0.65', '0.58', '0.47', '0.45'] ['10', '14', '22', '40', '46'] yes ['CA1'] ['WRONG HAND'] Fail GSH -274304 193 7DB2__D__GSH 0.947 0.098 21.12 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.083;0.112;0.102;0.101;0.125;0.117;0.1;0.095;0.115;0.117;0.108;0.159;0.144;0.16;0.132;0.093;0.086;0.071;0.076;0.104;0.115;0.089;0.1;0.08;0.094;0.101;0.121;0.1;0.114;0.13;0.163;0.137;0.128;0.123;0.136;0.109;0.145;0.129;0.098;0.083;0.143;0.108;0.133;0.151;0.138;0.101;0.117;0.109;0.214 -0.254;0.088;0.349;0.327;1.171;0.175;0.823;0.27;0.433;0.846;0.848;1.638;0.683;2.498;1.61;0.011;-0.333;-0.357;-0.241;0.541;0.636;0.126;0.334;-0.088;-0.06;0.261;0.629;0.434;0.81;1.238;2.232;0.296;1.707;1.324;0.503;0.422;1.145;1.079;0.274;-0.18;1.63;0.848;1.864;2.213;0.538;-0.102;-0.054;nan;nan 0.946;0.866;0.955;0.913;0.926;0.952;0.958;0.888;0.876;0.818;0.796;0.889;0.876;0.824;0.853;0.915;0.901;0.925;0.917;0.916;0.871;0.879;0.83;0.949;0.955;0.962;0.932;0.915;0.856;0.884;0.965;0.956;0.978;0.968;0.97;0.964;0.958;0.942;0.908;0.955;0.963;0.953;0.962;0.966;0.961;0.964;0.919;0.895;0.908 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.69;23.66;23.82;21.23;22.88;17.4;20.9;23.6;21.9;17.77;17.96;18.76;21.22;24.57;32.68;27.25;28.61;25.24;28.04;15.51;16.0;15.66;18.24;17.01;16.58;15.68;16.67;18.2;17.52;19.0;15.6;20.07;16.07;17.32;18.1;17.78;19.07;16.24;20.67;19.26;16.36;17.68;20.27;20.0;15.24;17.45;18.96;17.81;16.81;18.82;16.53;18.39;16.35;23.34;20.63;20.03;20.72;27.54;28.43;28.82;26.93;21.14;27.86;30.51;27.31;28.78;22.99;26.55;35.17;39.1;30.45;30.49;26.14;27.68;20.11;28.48;22.8;24.92;23.14;27.3;28.03;32.56;39.58;37.65;28.55;29.95;27.09;31.85;30.66;29.92;29.32;32.97;31.27;31.21;32.25;30.89;29.78;27.21;30.51;26.29;24.97;31.87;29.21;24.23;30.21;39.89;38.18;45.05;36.7;31.21;38.69;33.9;34.87;33.58;36.39;43.0;34.58;30.49;30.43;32.71;26.91;28.45;36.41;33.4;26.38;24.79;27.54;25.85;23.33;26.72;24.72;21.86;25.23;23.9;26.15;31.29;26.85;26.1;29.47;28.9;40.83;45.48;33.92;27.16;28.54;29.05;25.3;26.09;24.91;26.31;29.39;24.36;29.47;23.16;22.38;21.83;23.58;21.64;22.65;19.87;19.61;21.75;20.62;22.33;21.69;22.2;17.08;21.26;26.52;21.97;16.54;18.88;18.4;21.28;21.22;26.75;25.28;25.53;24.27;24.21;22.07;20.84;23.54;21.81;19.7;25.06;20.78;22.65;22.0;20.21;18.83;20.32;23.01;20.8;26.8;18.32;16.21;17.72;18.5;17.75;18.18;17.38;19.23;16.19;16.77;18.29;18.0;16.41;16.42;17.17;17.97;14.68;17.86;16.76;14.81;16.7;16.65;16.81;17.42;16.15;18.0;22.62;21.86;20.01;18.94;20.5;18.95;20.56;18.76;19.42;20.06;21.2;18.55;15.84;20.98;20.83;19.94;16.58;19.05;21.13;14.46;14.64;14.98;13.47;14.88;15.72;18.77;18.68;13.62;13.73;13.55;14.55;13.19;16.16;16.64;17.26;18.91;14.02;16.12;17.45;21.34;18.52;24.28;12.82;11.75;14.12;12.56;14.82;14.9;16.48;16.73;17.35;17.37;14.93;12.77;12.54;13.46;13.22;12.07;15.4;15.44;17.0;16.58;20.96;19.52;13.59;14.12;14.35;16.12;16.43;16.11;16.26;16.62;15.36;15.94;14.06;18.05;14.42;13.76;13.05;13.04;13.72;16.27;14.3;20.6;19.48;16.75;19.89;19.45;19.68;20.76;17.29;20.79;20.26;22.45;19.43;21.91;17.48;23.64;24.02;16.81;15.62;19.0;17.29;16.46;18.61;19.09;22.06;16.33;17.94;14.56;18.67;17.39;19.21;20.52;20.64;21.49;24.32;24.65;17.35;18.23;22.92;22.47;18.16;25.93;18.09;16.33;17.85;17.98;18.42;17.01;20.09;20.06;20.76;21.05;22.25;14.88;15.2;16.91;14.94;14.85;18.24;15.61;16.27;18.04;21.29;19.55;15.12;16.22;16.97;16.25;15.17;16.99;17.96;20.91;19.68;21.88;22.35;20.01;21.17;20.2;21.29;22.58;25.02;33.42;42.29;46.92;24.96;27.52;23.86;27.67;24.99;21.2;23.04;25.2;19.8;24.36;74.09;55.62;46.79;51.32;56.15;56.15;56.15;61.59;61.59;61.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;A;B;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;. 9;12;8;8;8;12;7;8;9;9;12;5;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;7;8;9;9;9;12;7;12;12;12;10;10;4 8;11;7;7;7;11;6;7;8;8;11;4;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;7;8;8;8;11;6;11;11;11;9;10;4 8;11;7;7;7;11;6;7;8;8;11;4;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;7;8;8;8;11;6;11;11;11;9;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB2_A:ASP.18-.;7DB2_A:ARG.20-.;7DB2_A:PRO.22-.;7DB2_A:PRO.23-.;7DB2_A:VAL.24-.;7DB2_A:ARG.25-.;7DB2_A:CYS.27-.;7DB2_A:VAL.43-.;7DB2_A:ASN.44-.;7DB2_A:LEU.45-.;7DB2_A:PHE.46-.;7DB2_A:GLY.48-.;7DB2_A:GLN.50-.;7DB2_A:PHE.51-.;7DB2_A:PHE.55-.;7DB2_A:ASN.59-.;7DB2_A:GLN.61-.;7DB2_A:HIS.62-.;7DB2_A:SER.63-.;7DB2_A:VAL.64-.;7DB2_A:PRO.65-.;7DB2_A:THR.66-.;7DB2_A:LEU.74-.;7DB2_A:THR.75-.;7DB2_A:ASP.76-.;7DB2_A:SER.77-.;7DB2_A:HIS.78-.;7DB2_A:ALA.79-.;7DB2_A:ILE.80-.;7DB2_A:LEU.81-.;7DB2_A:LEU.109-.;7DB2_A:GLU.112-.;7DB2_A:CYS.113-.;7DB2_A:PHE.117-.;7DB2_A:ARG.118-.;7DB2_A:SER.121-.;7DB2_A:SER.172-.;7DB2_A:THR.176-.;7DB2_A:LEU.215-.;7DB2_B:ASN.107-.;7DB2_B:LEU.110-.;7DB2_B:PHE.111-.;7DB2_B:CYS.113-.;7DB2_B:PHE.115-.;7DB2_B:ARG.118-.;7DB2_B:ARG.119-.;7DB2_B:LYS.143-.;7DB2_C:DC1..-.;7DB2_E:DMS..-. 0.0 0.0 7.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 22.06;19.71;19.98;19.57;17.37;17.35;17.4;18.93;19.34;19.62;16.66;21.77;21.25;20.33;19.39;22.5;22.34;30.74;28.31;27.83 22.059999465942383;19.71000099182129;19.979999542236328;19.56999969482422;17.369998931884766;17.349998474121094;17.399999618530273;18.93000030517578;19.34000015258789;19.6200008392334;16.65999984741211;21.770000457763672;21.25;20.329999923706055;19.389999389648438;22.5;22.34000015258789;30.740001678466797;28.309999465942383;27.829999923706055 18.15999984741211;18.610000610351562;18.610000610351562;19.09000015258789;18.100000381469727;18.90999984741211;20.0649995803833;20.454999923706055;21.25;21.24000072479248;22.059999465942383;23.15999984741211;23.600000381469727;21.255000114440918;19.799999237060547;24.964999198913574;26.35999870300293;26.300000190734863;28.15499973297119;26.09500026702881 False 20.0 20.0 0.0 0.2995510101318359 1.1832242012023926 1.4 0.2187 0.1951 4.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.98 4.95 4266.0 1.236930611907246 26.99119152757402 24.020000457763672 1.4 1.4 ? 7DB2 True 0.0236 False True 7DB2_GSH_D 7db2 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.4 7db2__1__1.A_1.B__1.C_1.D_1.E 7db2 1 holo 49 13 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.C;1.D;1.E A;A;A 2;3;4 7db2__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -19.776549999999997;3.5504000000000007;6.708500000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True DC1:F:C6;GSH:G:SG2;GSH:D:SG2;DC1:C:C6 False True True 9 23 11 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_63_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.J;1.I;1.C;1.E B;A;A;A 5;5;2;4 1.A_50_39;1.A_78_67;1.A_76_65;1.A_63_52;1.A_64_53;1.A_117_106;1.A_62_51;1.A_77_66;1.B_114_103 1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.A_121_110;1.B_110_99;1.B_114_103;1.B_118_107;1.B_119_108 14.0 2.18 18.0 1.38 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.71', '5.32'] ['1.46', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '29', '34', '34'] ['113.38', '113.84', '111.28', '114.19'] ['3.41', '2.33', '1.43', '1.12'] ['0.00', '1.46', '1.69', '0.32'] ['2.14', '-2.38', '-2.86', '-2.48'] ['120.69', '108.28', '107.20', '111.41'] ['N1'] ['2.32'] ['0.58'] ['8'] Pass GSH -274307 196 7DB2__G__GSH 0.953 0.12 17.38 1.0 20.0 1.0 B 302.0 G 3.0 . True 0.085;0.145;0.122;0.128;0.109;0.136;0.109;0.085;0.09;0.087;0.134;0.106;0.112;0.124;0.091;0.083;0.075;0.09;0.098;0.068;0.093;0.068;0.081;0.071;0.088;0.067;0.099;0.07;0.082;0.126;0.105;0.071;0.102;0.088;0.155;0.133;0.104;0.123;0.118;0.131;0.153;0.126;0.133;0.139;0.138;0.094;0.145;0.168;0.131;0.202;0.189 -0.142;1.69;1.292;1.707;0.879;0.503;0.036;-0.59;-0.131;-0.344;1.055;0.437;0.781;0.296;0.539;-0.09;-0.333;0.033;0.53;-0.285;-0.385;-0.648;-0.01;-0.327;-0.027;-0.487;-0.105;-0.377;-0.12;1.201;0.415;-0.302;0.395;0.102;1.016;0.904;0.294;0.998;0.937;1.268;1.931;0.125;1.864;1.832;0.538;0.12;1.145;2.007;1.268;nan;nan 0.959;0.966;0.964;0.978;0.976;0.97;0.969;0.966;0.939;0.938;0.953;0.95;0.959;0.95;0.988;0.935;0.94;0.905;0.862;0.957;0.874;0.935;0.912;0.933;0.933;0.95;0.932;0.965;0.965;0.926;0.942;0.97;0.921;0.961;0.967;0.963;0.954;0.968;0.923;0.906;0.943;0.936;0.962;0.965;0.961;0.963;0.904;0.956;0.904;0.733;0.705 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.31;16.97;16.02;14.36;16.71;18.29;17.18;19.11;14.87;14.84;12.37;13.44;14.44;16.4;16.63;20.54;12.66;12.72;13.97;13.92;14.87;13.2;14.94;15.67;16.44;15.88;17.68;14.02;16.12;17.45;21.34;18.52;24.28;13.57;12.39;12.46;13.52;14.68;13.39;15.95;15.27;14.98;16.97;16.31;12.77;12.54;13.46;13.22;12.07;15.4;15.44;17.0;16.58;20.96;19.52;12.45;13.15;13.82;13.83;12.67;11.6;14.31;15.1;17.55;16.95;17.74;14.76;16.18;15.34;15.47;15.74;21.73;26.93;40.97;44.48;16.17;15.55;16.95;16.05;17.83;16.96;18.42;19.65;15.72;16.17;16.11;17.77;17.03;17.89;19.39;20.51;23.47;21.69;23.13;14.9;17.47;15.85;16.33;18.48;17.28;16.23;15.36;15.52;15.56;17.1;16.36;18.13;15.55;15.43;16.83;14.79;15.07;14.77;13.91;16.29;14.6;17.88;16.69;16.71;16.3;15.78;17.01;18.55;17.07;19.68;18.42;17.07;16.89;17.17;17.26;14.73;17.7;16.35;17.35;21.32;19.38;15.84;18.73;17.55;19.47;17.9;19.72;20.21;20.05;20.09;22.08;25.22;18.42;20.22;19.14;22.27;20.58;19.81;19.01;19.03;21.96;27.36;30.68;30.63;24.94;23.41;24.33;24.48;27.23;28.45;26.42;21.16;20.16;21.1;24.14;18.84;21.6;23.37;22.87;20.06;22.65;24.85;23.22;35.83;19.78;19.3;23.19;19.76;18.29;21.5;21.6;21.8;20.36;23.05;23.7;30.53;28.03;25.95;25.09;27.09;23.89;27.38;23.94;26.15;26.75;22.46;23.28;20.72;25.34;18.68;19.19;16.78;20.78;19.99;18.26;20.34;23.03;22.85;26.33;27.79;32.45;27.47;26.33;19.56;19.17;17.57;18.22;18.17;16.64;17.22;16.05;16.43;17.3;16.56;17.57;16.47;20.71;26.65;30.48;27.78;16.6;17.59;17.53;17.68;18.56;19.36;19.92;20.57;19.42;23.1;15.27;15.32;15.98;15.47;15.69;16.71;14.43;14.63;13.58;14.11;14.74;17.2;15.47;14.07;13.23;15.4;14.07;13.78;13.85;15.67;13.89;15.97;15.41;16.05;14.34;16.54;16.14;14.52;15.38;16.43;15.38;16.42;16.96;20.71;19.71;15.57;15.23;14.9;16.47;15.77;17.02;17.58;14.18;14.0;12.76;14.48;15.23;15.26;16.38;15.81;12.79;12.91;14.22;15.81;13.46;15.01;13.8;14.83;15.66;16.74;15.19;15.03;17.44;16.61;19.53;18.11;14.77;16.85;16.84;18.1;14.95;14.01;16.83;15.5;16.36;13.22;14.72;15.08;15.71;15.1;17.84;17.06;18.95;16.71;15.54;18.62;16.56;18.32;18.73;17.87;17.38;17.86;17.19;19.71;18.65;17.99;18.78;18.05;19.06;22.3;23.36;21.07;21.56;23.35;17.35;18.23;22.92;22.47;18.16;25.93;16.46;15.91;16.96;16.47;18.34;18.33;19.16;15.94;19.76;18.57;19.71;14.88;15.2;16.91;14.94;14.85;18.24;15.61;16.27;18.04;21.29;19.55;15.34;16.32;17.84;17.62;16.19;17.54;20.49;19.54;21.99;22.21;23.12;23.97;17.97;18.25;16.01;17.57;18.51;21.09;18.27;18.28;18.29;17.69;20.01;17.21;18.43;18.17;19.16;20.93;26.5;26.94;30.69;22.02;24.35;24.9;31.99;22.8;24.97;80.9;58.26;58.94;43.62;70.72;70.72;70.72;52.34;52.34;52.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;A;B;.;.;A;B;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;. 9;9;12;7;12;12;12;10;9;12;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;7;8;9;10;4 8;8;11;6;11;11;11;9;8;11;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;7;8;10;4 8;8;11;6;11;11;11;9;8;11;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;7;8;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB2_A:ASN.107-.;7DB2_A:LEU.110-.;7DB2_A:PHE.111-.;7DB2_A:CYS.113-.;7DB2_A:PHE.115-.;7DB2_A:ARG.118-.;7DB2_A:ARG.119-.;7DB2_A:LYS.143-.;7DB2_B:ASP.18-.;7DB2_B:ARG.20-.;7DB2_B:PRO.22-.;7DB2_B:PRO.23-.;7DB2_B:VAL.24-.;7DB2_B:ARG.25-.;7DB2_B:CYS.27-.;7DB2_B:VAL.43-.;7DB2_B:ASN.44-.;7DB2_B:LEU.45-.;7DB2_B:PHE.46-.;7DB2_B:GLY.48-.;7DB2_B:GLU.49-.;7DB2_B:GLN.50-.;7DB2_B:PHE.51-.;7DB2_B:PHE.55-.;7DB2_B:LEU.56-.;7DB2_B:ASN.59-.;7DB2_B:GLN.61-.;7DB2_B:HIS.62-.;7DB2_B:SER.63-.;7DB2_B:VAL.64-.;7DB2_B:PRO.65-.;7DB2_B:THR.66-.;7DB2_B:LEU.74-.;7DB2_B:THR.75-.;7DB2_B:ASP.76-.;7DB2_B:SER.77-.;7DB2_B:HIS.78-.;7DB2_B:ALA.79-.;7DB2_B:ILE.80-.;7DB2_B:LEU.81-.;7DB2_B:LEU.109-.;7DB2_B:GLU.112-.;7DB2_B:CYS.113-.;7DB2_B:PHE.117-.;7DB2_B:ARG.118-.;7DB2_B:SER.121-.;7DB2_B:SER.172-.;7DB2_B:THR.176-.;7DB2_B:LEU.215-.;7DB2_F:DC1..-.;7DB2_H:DMS..-. 0.0 0.0 6.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 21.31;16.05;14.72;16.32;15.28;15.76;14.12;15.44;16.4;15.33;15.21;14.12;15.1;15.76;18.14;18.05;18.07;23.09;26.67;22.57 21.309999465942383;16.049999237060547;14.720000267028809;16.31999969482422;15.279999732971191;15.760000228881836;14.120000839233398;15.4399995803833;16.399999618530273;15.329999923706055;15.210000038146973;14.120000839233398;15.100000381469727;15.760000228881836;18.14000129699707;18.049999237060547;18.06999969482422;23.09000015258789;26.670000076293945;22.56999969482422 16.25;15.769999504089355;15.8100004196167;16.329999923706055;15.760000228881836;16.21000099182129;16.160000801086426;16.35999870300293;17.380001068115234;16.740001678466797;18.130001068115234;19.010000228881836;18.100000381469727;17.280000686645508;17.375;19.920000076293945;20.35999870300293;20.289999961853027;20.579999923706055;20.579999923706055 False 20.0 20.0 0.0 0.2829487323760986 1.1832242012023926 1.4 0.2187 0.1951 4.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.98 4.95 4266.0 1.236930611907246 26.99119152757402 24.020000457763672 1.4 1.4 ? 7DB2 True 0.0236 False True 7DB2_GSH_G 7db2 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.4 7db2__1__1.A_1.B__1.F_1.G_1.H 7db2 1 holo 51 17 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.G;1.H B;B;B 2;3;4 7db2__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -8.2315;-4.730199999999999;20.314 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True DC1:F:C6;GSH:G:SG2;GSH:D:SG2;DC1:C:C6 False True True 10 23 12 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_119_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.I;1.H;1.J B;A;B;B 2;5;4;5 1.B_78_67;1.B_75_64;1.B_50_39;1.B_62_51;1.B_76_65;1.B_64_53;1.B_117_106;1.B_77_66;1.A_114_103;1.A_119_108 1.A_110_99;1.A_114_103;1.A_118_107;1.A_119_108;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106;1.B_121_110 14.0 1.98 18.0 1.39 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['5.17', '-2.16', '4.82'] ['1.45', '1.50', '1.44'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '372', '34', '34'] ['113.84', '113.04', '111.28', '114.19'] ['2.33', '2.23', '1.43', '1.12'] ['1.93', '0.08', '1.84', '0.34'] ['-2.59', '-2.13', '-2.97', '-3.06'] ['107.81', '108.28', '107.05', '110.75'] Some GSH -274342 231 7DB3__D__GSH 0.946 0.096 28.19 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.076;0.094;0.06;0.083;0.082;0.073;0.084;0.07;0.081;0.084;0.08;0.082;0.135;0.06;0.057;0.058;0.06;0.084;0.118;0.094;0.096;0.074;0.081;0.089;0.1;0.123;0.095;0.142;0.083;0.086;0.099;0.065;0.14;0.121;0.095;0.091;0.099;0.08;0.069;0.073;0.088;0.056;0.12;0.063;0.066;0.096;0.107;0.096;0.077;0.107;0.096;0.097;0.081;0.26 -0.495;-0.49;-0.928;-0.254;-0.234;-0.417;-0.261;-0.762;-0.292;0.096;-0.366;-0.401;1.252;-0.576;-1.035;-0.933;-0.849;-0.176;0.542;-0.123;-0.296;-0.41;-0.292;-0.131;0.132;0.678;-0.06;1.091;-0.378;-0.196;0.056;-0.55;1.144;0.62;-0.06;-0.535;0.535;-0.289;-0.779;-0.545;-0.158;-0.856;0.458;-0.626;-0.819;-0.088;0.254;0.16;-0.108;0.208;0.16;-0.313;-0.579;nan 0.978;0.93;0.953;0.96;0.944;0.971;0.962;0.98;0.954;0.992;0.951;0.959;0.914;0.979;0.958;0.96;0.937;0.951;0.881;0.967;0.968;0.97;0.974;0.963;0.936;0.937;0.975;0.976;0.98;0.953;0.988;0.982;0.985;0.979;0.971;0.98;0.981;0.948;0.972;0.96;0.933;0.971;0.991;0.967;0.942;0.983;0.975;0.956;0.979;0.934;0.963;0.957;0.931;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.46842;22.45105;23.77736;22.49558;23.27266;22.87958;24.32584;25.34777;22.8062;24.04146;20.88707;22.1978;22.91561;30.39532;34.84631;27.48309;34.89666;21.301;25.2682;24.2406;23.59978;25.87013;21.09607;23.3962;28.04509;30.44961;26.44597;27.12536;21.26001;22.64672;20.83351;21.41977;22.39233;26.00413;20.95577;20.39734;21.56242;19.03323;22.33619;19.08875;22.54218;19.08156;21.10891;19.67955;19.85723;23.53749;28.84543;20.75687;21.02213;22.80851;22.87293;24.092;20.74355;20.23596;19.21374;19.58827;19.51341;18.73313;19.3815;23.57469;21.21493;21.02725;22.12973;24.26339;25.3052;24.20454;20.02623;20.05229;17.16807;20.86854;22.0675;21.69533;17.45144;20.05237;18.43185;20.75343;21.68122;21.2929;25.1374;25.03987;28.31468;25.91669;23.1612;23.50468;27.00389;24.22555;28.57567;35.3486;35.08847;27.35419;33.52707;28.64549;33.24466;27.8129;30.99019;33.16421;33.67306;31.5207;45.44039;41.93628;50.1931;39.05521;49.80768;42.8268;34.44198;32.79422;31.18858;32.07042;27.60008;27.16999;30.02691;29.76538;32.46083;30.36342;33.69216;32.26626;40.17062;28.5474;28.93808;31.69308;30.77835;27.1376;27.89576;28.22431;31.02642;32.34419;34.71251;33.24102;45.7003;47.51573;33.15246;36.54997;34.51318;32.70337;33.59546;36.3524;36.86893;34.51412;27.98725;28.17956;33.39806;25.96033;26.91447;31.90406;25.17443;28.45017;23.2797;25.10626;33.58811;33.39647;33.97144;32.57646;37.86229;42.22186;40.53093;38.14212;32.39042;30.54774;26.48705;28.5933;25.92676;26.74191;25.84896;22.55616;25.55134;25.34202;27.37711;26.46479;30.89676;29.49116;31.01919;33.56811;29.36781;27.53861;27.67994;25.14668;28.19474;27.03132;23.58696;28.99417;27.89955;29.82814;26.44679;24.39547;24.06644;21.86876;21.58018;24.09468;23.41546;21.88752;20.11787;21.44437;24.18911;22.58589;23.1752;24.55491;21.94805;21.51935;20.59054;21.20306;17.22789;20.186;22.11928;18.26204;20.69667;21.55529;21.02249;23.90291;22.82412;24.52963;22.85887;22.62398;19.67702;21.73709;19.42776;21.59215;21.45342;22.92562;20.20293;19.73733;18.7082;20.2521;21.61179;22.83225;24.9244;17.52637;18.13184;20.8541;18.62808;15.1565;18.42273;19.47928;20.03586;17.7825;17.53584;18.79728;19.2724;19.58909;19.45116;17.15166;16.86263;20.11678;19.04089;16.03338;17.43497;17.90534;19.27538;17.33253;17.91898;18.00247;17.35378;17.70469;20.73919;18.14145;18.42887;18.7965;20.94692;23.13403;20.14762;18.32654;22.86888;21.97237;19.30458;18.5135;21.18749;21.51275;17.33838;18.36766;18.29734;23.08461;17.27871;16.35949;17.15412;18.11442;16.67627;16.15578;17.81101;16.56105;18.266;16.89408;18.61993;21.32113;17.05224;19.1902;22.03526;19.95881;22.29523;16.22051;18.51853;19.82513;25.61926;21.38866;27.57008;20.78877;20.87507;21.0355;21.24356;19.59754;23.4273;26.89825;25.536;31.2763;28.61551;26.35349;19.00845;22.54078;22.03645;24.70123;21.55582;27.83872;23.19329;25.56933;32.63111;29.09877;34.4124;22.5639;18.86146;25.2125;23.51935;24.22142;26.08223;27.63809;28.26012;24.44032;25.87434;25.31046;29.0516;25.1382;41.02855;24.35729;24.69742;30.44695;32.89782;30.45238;30.66613;34.48118;29.46249;16.38936;18.67098;21.01082;18.11494;20.10762;17.52285;17.75236;19.28773;21.60493;21.418;20.61733;19.60663;19.72297;21.63024;25.25365;28.67245;33.59869;27.34434;28.68152;30.73226;26.03158;19.16276;22.5512;22.21115;19.79416;20.76572;24.91077;23.79162;25.61332;18.65072;17.29123;19.18685;18.85068;16.99412;17.92106;20.04581;21.16111;19.09108;20.80616;22.06095;19.51052;21.41548;20.76262;22.88409;22.85375;26.16853;22.62796;22.77619;21.7819;20.32887;19.24461;22.52305;20.75254;25.84572;19.21115;20.23376;22.02016;23.92035;18.76511;24.37631;18.82933;23.58518;22.25196;25.31709;19.29043;23.56818;23.63227;24.77979;28.00974;23.5736;28.42515;22.87881;22.61564;29.54952;25.11379;24.75178;28.38437;23.58022;20.75352;26.78719;33.21986;30.30686;25.86429;28.9019;31.70961;33.28026;26.19519;24.92122;27.98663;26.69003;29.22301;27.19456;31.55368;69.01674;37.1708;50.88806;40.87388;49.57694;47.88715;47.02432;45.13521;48.19265;56.86729;65.44184;69.4442;61.55519;40.25354;33.05329;44.19014;39.39788;45.72275;40.80259;48.15222;57.30257;76.57042;42.46005;62.6663 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;12;7;8;8;8;12;7;7;8;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;9;7;9;7;8;9;9;9;12;7;7;12;12;12;24 8;9;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;8;6;7;8;8;8;11;6;6;11;11;11;24 8;9;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;8;6;7;8;8;8;11;6;6;11;11;11;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB3_A:ASP.18-.;7DB3_A:GLU.19-.;7DB3_A:ARG.20-.;7DB3_A:SER.21-.;7DB3_A:PRO.22-.;7DB3_A:PRO.23-.;7DB3_A:VAL.24-.;7DB3_A:ARG.25-.;7DB3_A:SER.26-.;7DB3_A:CYS.27-.;7DB3_A:VAL.43-.;7DB3_A:LEU.45-.;7DB3_A:PHE.46-.;7DB3_A:GLY.48-.;7DB3_A:GLU.49-.;7DB3_A:GLN.50-.;7DB3_A:PHE.51-.;7DB3_A:PHE.55-.;7DB3_A:LEU.56-.;7DB3_A:ASN.59-.;7DB3_A:GLN.61-.;7DB3_A:HIS.62-.;7DB3_A:SER.63-.;7DB3_A:VAL.64-.;7DB3_A:PRO.65-.;7DB3_A:THR.66-.;7DB3_A:LEU.74-.;7DB3_A:THR.75-.;7DB3_A:ASP.76-.;7DB3_A:SER.77-.;7DB3_A:HIS.78-.;7DB3_A:ALA.79-.;7DB3_A:ILE.80-.;7DB3_A:LEU.81-.;7DB3_A:LEU.109-.;7DB3_A:GLU.112-.;7DB3_A:CYS.113-.;7DB3_A:PHE.117-.;7DB3_A:ARG.118-.;7DB3_A:ASP.120-.;7DB3_A:SER.121-.;7DB3_A:MET.124-.;7DB3_A:SER.172-.;7DB3_A:THR.176-.;7DB3_A:LEU.215-.;7DB3_B:ASN.107-.;7DB3_B:LEU.110-.;7DB3_B:PHE.111-.;7DB3_B:CYS.113-.;7DB3_B:SER.114-.;7DB3_B:PHE.115-.;7DB3_B:ARG.118-.;7DB3_B:ARG.119-.;7DB3_C:H2X..-. 0.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 22.66959;19.33093;20.39287;20.06126;20.95496;23.34101;23.26729;35.9631;28.27137;26.87072;30.68467;32.79269;28.35125;30.33416;31.04306;35.05133;32.69713;35.59672;30.56528;35.50713 22.66958999633789;19.330930709838867;20.39286994934082;20.06125831604004;20.954957962036133;23.34100914001465;23.267290115356445;35.96310043334961;28.27136993408203;26.870718002319336;30.68467140197754;32.79269027709961;28.351247787475586;30.334157943725586;31.043060302734375;35.05133056640625;32.69712829589844;35.59672164916992;30.565279006958008;35.50712966918945 20.75470542907715;21.108909606933594;20.75687026977539;21.108909606933594;20.084439277648926;22.020158767700195;22.616304397583008;24.385889053344727;26.409138679504395;24.395469665527344;26.667753219604492;28.24783992767334;26.870718002319336;25.146682739257812;25.268199920654297;30.256173133850098;30.17818832397461;30.778348922729492;31.107500076293945;30.624975204467773 False 20.0 20.0 0.0 0.3543398380279541 1.2203161716461182 1.7 0.2291 0.1949 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 4.75 3935.0 1.1262949100128523 33.44251713879952 30.520118713378903 1.7 1.59 ? 7DB3 True 0.0342 False True 7DB3_GSH_D 7db3 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.7 7db3__1__1.A_1.B__1.C_1.D 7db3 1 holo 44 19 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.C;1.D A;A 2;3 7db3__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -19.579049999999995;4.3588000000000005;6.837149999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;H2X:C:C1;GSH:D:SG2;H2X:F:C1 False True True 10 22 14 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_118_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.H;1.C A;A 5;2 1.A_50_39;1.A_112_101;1.A_78_67;1.A_21_10;1.A_64_53;1.A_117_106;1.A_62_51;1.A_77_66;1.B_114_104;1.B_118_108 1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.B_110_100;1.B_114_104;1.B_118_108 14.0 2.23 18.0 1.18 23.0 ['O11,C1', 'CG1,CD1', 'CD1,N2', 'C2,N3'] ['7201', '2693', '1901', '1637'] ['1.22', '1.51', '1.34', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['2.06', '2.12', '6.19', '5.37'] ['1.28', '1.55', '1.47', '1.45'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.30'] ['2.15'] ['120.22'] Pass GSH -274344 233 7DB3__G__GSH 0.959 0.078 28.0 0.974 20.0 1.0 B 302.0 G 3.0 . True 0.072;0.102;0.095;0.099;0.082;0.069;0.072;0.093;0.086;0.084;0.062;0.079;0.084;0.075;0.081;0.062;0.056;0.067;0.073;0.09;0.066;0.094;0.08;0.061;0.128;0.084;0.078;0.088;0.101;0.092;0.079;0.064;0.065;0.069;0.068;0.094;0.085;0.061;0.097;0.066;0.066;0.106;0.081;0.077;0.107;0.085;0.097;0.1;0.106;0.077;0.073;0.093;0.196 -0.516;0.123;0.132;0.535;-0.232;-0.779;-0.729;-0.505;-0.327;-0.529;-0.658;-0.295;-0.193;-0.496;-0.579;-0.658;-0.722;-0.705;-0.636;0.01;-0.903;-0.33;-0.289;-0.821;0.804;-0.302;-0.315;-0.43;0.093;-0.081;-0.392;-0.6;-0.583;-0.741;-0.517;-0.193;-0.215;-0.653;0.171;-0.834;-0.819;0.228;-0.682;-0.108;0.208;-0.148;-0.313;0.073;0.217;-0.369;-0.409;-0.113;nan 0.962;0.98;0.973;0.981;0.962;0.972;0.963;0.92;0.97;0.899;0.941;0.935;0.96;0.955;0.935;0.975;0.984;0.962;0.932;0.944;0.927;0.925;0.914;0.948;0.906;0.948;0.989;0.936;0.963;0.965;0.956;0.954;0.982;0.938;0.976;0.978;0.981;0.973;0.967;0.973;0.965;0.975;0.965;0.979;0.934;0.956;0.957;0.871;0.891;0.96;0.953;0.912;0.85 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.7936;18.1771;21.49373;19.88713;20.18412;23.83686;24.37406;24.8191;15.50423;15.55599;19.38506;20.85052;16.76017;22.69183;25.3085;24.52431;18.56562;20.78424;19.94513;20.52186;18.76791;17.85565;19.73417;18.63509;19.05368;20.36099;20.27968;16.22051;18.51853;19.82513;25.61926;21.38866;27.57008;19.58058;20.10418;24.03968;22.07842;21.08101;21.38984;22.32099;25.30943;23.11884;23.52871;22.19506;19.00845;22.54078;22.03645;24.70123;21.55582;27.83872;23.19329;25.56933;32.63111;29.09877;34.4124;23.35756;24.29197;25.67645;26.09849;21.7817;20.68701;25.71181;26.75558;30.4157;30.35485;28.27944;24.86816;22.92071;25.22897;22.74672;25.68237;35.26859;40.23861;44.2868;36.02556;26.1161;25.94499;25.73507;28.83305;25.24395;27.84544;27.24243;28.84824;23.92709;30.02466;40.15104;34.17104;31.02929;25.7625;32.09568;33.47372;37.53446;39.74472;29.87916;25.19781;25.63437;26.63567;27.01582;30.72498;28.27176;27.47348;25.50566;22.00279;24.44082;26.7746;29.4227;29.30941;26.0301;24.50265;23.36383;22.72416;29.4222;36.29212;22.68804;23.08354;26.32837;22.9728;23.23823;20.1295;26.41605;24.26467;23.18872;23.09013;23.76315;22.54902;25.27486;28.99909;25.29754;27.62448;26.14204;29.46377;24.89192;24.97038;20.72849;20.8544;23.24759;24.64166;25.42738;22.00084;20.98944;24.83549;24.10156;23.33818;22.52165;29.42957;24.31703;31.3564;28.70705;24.98612;26.15809;28.07877;32.34973;37.09563;38.06661;40.76659;34.12392;37.44385;37.51596;30.60926;43.31389;31.842;32.32152;37.45779;33.45906;31.16993;33.14585;33.90688;31.70185;33.86234;38.68789;31.38584;40.09884;33.25148;31.1868;36.86528;32.37231;29.46516;29.78044;36.36477;37.42679;32.65239;35.15966;36.83026;36.87372;38.63781;39.86563;43.12467;41.92196;35.81159;38.00548;42.05942;39.37822;36.113;34.277;34.81347;34.68423;35.39664;33.31899;31.26703;26.18526;30.52651;28.6365;25.29218;38.4024;41.87729;35.14767;35.8042;38.46565;46.38192;45.08713;38.66995;32.94793;31.86251;27.70033;31.22156;30.7834;27.65479;29.23101;24.94434;28.69534;29.13095;24.6163;25.26518;33.31113;38.78902;29.58918;25.79171;22.26898;28.53904;28.50738;24.58386;26.84315;27.16135;27.94816;23.81381;24.54396;29.43819;27.69809;29.75795;30.68416;25.81793;33.78872;28.88581;30.33185;28.8583;27.09723;24.71826;23.94392;26.32566;28.69914;26.33107;21.73665;22.30361;24.02934;27.77367;24.25914;24.64011;25.57027;19.70037;23.1334;25.95601;23.35739;21.1037;22.18503;22.27853;21.14638;19.3654;24.40851;23.35293;19.04702;21.58162;22.35833;22.30308;19.83766;23.97051;25.15643;22.4685;24.76921;24.3582;23.87184;19.40147;18.58294;18.88533;21.30369;25.79865;28.33463;24.94725;19.03444;17.06001;20.04235;19.31769;19.69736;18.78855;19.53668;19.5094;19.91563;19.36021;19.75094;18.55923;20.51086;21.10899;17.4802;18.56343;19.03789;21.228;21.86883;17.63471;23.19808;20.13348;22.49926;19.95079;19.97411;21.09648;20.29602;18.51769;19.61413;18.13247;17.39303;20.64463;21.6089;17.99961;16.92787;22.30529;19.98869;19.79707;20.43093;23.68337;22.25886;20.35268;20.97825;20.22767;22.00713;17.68572;17.15925;18.74314;20.06957;17.47493;19.49793;25.65362;19.15106;18.05513;20.53667;22.84584;22.95832;17.9126;22.39685;24.44624;22.69391;29.97484;21.7819;20.32887;19.24461;22.52305;20.75254;25.84572;19.21115;20.23376;22.02016;23.92035;18.76511;24.37631;22.05412;24.82509;26.04143;24.15855;25.9421;26.62633;35.76495;26.42637;32.07114;30.06272;33.02977;22.87881;22.61564;29.54952;25.11379;24.75178;28.38437;23.58022;20.75352;26.78719;33.21986;30.30686;32.6853;33.70673;33.62789;39.52872;30.00832;38.30656;40.98736;46.99775;50.72945;54.06969;42.26114;46.13392;52.17033;44.72765;25.23556;22.06666;20.46393;21.86006;22.99449;22.19135;25.71969;24.14176;26.19875;32.35565;27.42826;24.28854;26.28837;40.14684;34.37653;34.61226;41.19277;37.72404;38.05734;39.64037;38.97043;85.56124;42.95718;52.85336;38.28823;48.49009;55.86551;50.28555;60.78807;61.7798;74.93782;83.58638;77.57329;69.39288;48.60344;50.93267;54.38181;51.01282;58.74716;51.73016;52.33407;58.63648;83.32774;44.40421;74.68416 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;7;12;12;12;10;9;12;7;8;8;8;12;7;7;8;9;5;10;10;12;12;9;9;8;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;9;7;8;9;24 8;8;11;6;11;11;11;9;8;11;6;7;7;7;11;6;6;7;8;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;8;6;7;8;24 8;8;11;6;11;11;11;9;8;11;6;7;7;7;11;6;6;7;8;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;8;6;7;8;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB3_A:ASN.107-.;7DB3_A:LEU.110-.;7DB3_A:PHE.111-.;7DB3_A:CYS.113-.;7DB3_A:PHE.115-.;7DB3_A:ARG.118-.;7DB3_A:ARG.119-.;7DB3_A:GLU.146-.;7DB3_B:ASP.18-.;7DB3_B:ARG.20-.;7DB3_B:SER.21-.;7DB3_B:PRO.22-.;7DB3_B:PRO.23-.;7DB3_B:VAL.24-.;7DB3_B:ARG.25-.;7DB3_B:SER.26-.;7DB3_B:CYS.27-.;7DB3_B:VAL.43-.;7DB3_B:LEU.45-.;7DB3_B:GLY.48-.;7DB3_B:GLU.49-.;7DB3_B:GLN.50-.;7DB3_B:PHE.51-.;7DB3_B:PHE.55-.;7DB3_B:LEU.56-.;7DB3_B:ASN.59-.;7DB3_B:PRO.60-.;7DB3_B:GLN.61-.;7DB3_B:HIS.62-.;7DB3_B:SER.63-.;7DB3_B:VAL.64-.;7DB3_B:PRO.65-.;7DB3_B:THR.66-.;7DB3_B:LEU.74-.;7DB3_B:THR.75-.;7DB3_B:ASP.76-.;7DB3_B:SER.77-.;7DB3_B:HIS.78-.;7DB3_B:ALA.79-.;7DB3_B:ILE.80-.;7DB3_B:LEU.81-.;7DB3_B:LEU.109-.;7DB3_B:GLU.112-.;7DB3_B:CYS.113-.;7DB3_B:SER.114-.;7DB3_B:PHE.117-.;7DB3_B:ARG.118-.;7DB3_B:SER.121-.;7DB3_B:MET.124-.;7DB3_B:SER.172-.;7DB3_B:THR.176-.;7DB3_B:LEU.215-.;7DB3_F:H2X..-. 0.0 0.0 1.0 0.0 0.0 False False G . 3.0 20.0 20.0 3.0 False 22.88832;24.35979;19.91607;21.12624;21.88561;23.84395;23.90522;24.72805;28.28986;28.08458;32.37515;26.46087;26.26847;28.87478;38.71699;33.66874;30.69149;39.63045;30.30185;33.42483 22.888317108154297;24.35978889465332;19.91607093811035;21.12624168395996;21.885608673095703;23.843950271606445;23.90521812438965;24.728050231933594;28.289859771728516;28.084579467773438;32.37514877319336;26.46086883544922;26.268470764160156;28.874778747558594;38.71699142456055;33.668739318847656;30.691490173339844;39.63044738769531;30.301847457885742;33.424835205078125 22.577505111694336;23.165740966796875;22.691829681396484;22.52305030822754;23.165740966796875;24.15854835510254;24.83619499206543;26.626331329345703;28.474069595336914;27.585784912109375;28.97947883605957;29.92158031463623;28.770050048828125;28.699140548706055;29.365805625915527;32.21043395996094;32.880353927612305;32.37372970581055;31.186800003051758;32.51376914978027 False 20.0 20.0 0.0 0.2747931480407715 1.2203161716461182 1.7 0.2291 0.1949 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 4.75 3935.0 1.1262949100128523 33.44251713879952 30.520118713378903 1.7 1.59 ? 7DB3 True 0.0342 False False 7DB3_GSH_G 7db3 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.7 7db3__1__1.A_1.B__1.F_1.G 7db3 1 holo 43 17 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.G B;B 2;3 7db3__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -8.035900000000002;-5.24745;20.785999999999994 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;H2X:C:C1;GSH:D:SG2;H2X:F:C1 False True True 11 23 14 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_76_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.I B;B 2;5 1.B_78_68;1.B_21_11;1.B_75_65;1.B_50_40;1.B_62_52;1.B_76_66;1.B_64_54;1.B_117_107;1.B_77_67;1.A_118_107;1.A_114_103 1.A_110_99;1.A_114_103;1.A_118_107;1.A_119_108;1.B_20_10;1.B_21_11;1.B_22_12;1.B_23_13;1.B_45_35;1.B_50_40;1.B_51_41;1.B_61_51;1.B_62_52;1.B_63_53;1.B_64_54;1.B_65_55;1.B_75_65;1.B_76_66;1.B_77_67;1.B_78_68;1.B_112_102;1.B_113_103;1.B_117_107 14.0 2.22 18.0 1.56 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['30.43', '72.87', '44.14'] ['10.40', '31.02', '17.79'] ['13.14', '14.96', '0.02'] ['0.00', '0.00', '4.86'] ['-93.65', '150.25', '131.20'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.76', '-2.18', '5.60'] ['1.46', '1.19', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '29', '34', '366', '34'] ['113.38', '113.84', '111.28', '116.54', '114.19'] ['3.41', '2.33', '1.43', '2.02', '1.12'] ['0.02', '4.27', '1.02', '0.16', '0.35'] ['2.02', '-3.59', '-2.39', '2.42', '-2.45'] ['120.26', '105.47', '107.87', '121.41', '111.44'] Some GSH -278945 186 5F8B__C__GSH 0.935 0.242 74.5 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.149;0.159;0.206;0.118;0.115;0.192;0.127;0.13;0.136;0.252;0.142;0.145;0.221;0.156;0.206;0.161;0.144;0.175;0.155;0.202;0.19;0.153;0.168;0.172;0.13;0.197;0.213;0.189;0.22;0.165;0.135;0.194;0.194;0.185;0.196;0.147;0.22 -0.067;0.114;0.801;-0.789;-0.343;0.114;-0.406;-0.6;-0.187;0.91;-0.212;-0.085;0.866;0.157;0.093;0.018;-0.063;0.426;-0.21;0.734;0.016;0.41;0.235;0.378;-0.6;0.543;0.99;0.487;0.905;0.211;-0.537;0.571;0.47;0.449;0.529;-0.341;nan 0.948;0.945;0.932;0.968;0.98;0.926;0.979;0.974;0.959;0.873;0.973;0.934;0.966;0.971;0.909;0.954;0.945;0.986;0.974;0.935;0.922;0.976;0.972;0.979;0.976;0.974;0.969;0.977;0.987;0.946;0.946;0.934;0.902;0.971;0.968;0.977;0.85 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 64.31;62.1;60.82;58.34;57.76;65.5;66.86;67.5;69.13;67.72;71.08;74.27;77.17;74.52;69.31;69.31;80.23;81.0;82.96;81.26;89.12;56.11;62.33;54.85;60.18;62.19;67.18;61.32;67.33;74.8;74.63;80.62;73.58;73.58;73.58;60.5;64.61;70.75;70.87;62.49;70.5;72.52;68.75;73.51;74.49;81.92;72.61;77.53;74.98;74.98;87.02;82.5;88.21;89.39;98.3;69.7;63.48;62.03;52.62;64.82;64.49;66.44;55.1;63.7;83.64;76.18;77.78;77.78;77.38;77.38;76.44;76.44;62.34;55.65;56.92;52.28;56.46;58.38;74.81;66.78;67.75;67.75;70.06;60.15;60.24;61.12;53.31;64.25;55.17;59.37;57.06;50.6;51.93;50.14;72.18;72.29;77.1;77.1;66.21;66.21;71.25;71.25;68.48;62.31;62.31;60.16;60.16;58.44;61.58;54.43;49.71;61.24;62.43;61.03;70.12;73.89;73.49;74.91;73.23;73.23;73.23;48.39;54.17;54.57;50.12;53.41;46.87;42.81;43.61;58.07;65.0;64.09;56.24;56.24;51.37;51.37;51.37;52.33;52.33;52.33;71.45;77.97;71.73;69.22;73.85;66.17;64.61;93.57;88.63;88.63;79.41;79.41;77.53;77.53;75.26;86.84;87.09;90.57;83.51;85.06;102.38;112.67;109.73;126.03;97.57;90.31;104.21;100.22;100.22;102.08;102.08;122.86;122.86;135.2;151.24;151.24;117.08;117.08;71.76;64.44;67.92;53.7;67.71;68.52;65.1;71.92;67.34;70.28;86.12;77.33;81.26;81.26;86.3;80.8;84.34;64.99;60.44;65.42;63.34;59.71;58.94;77.98;72.53;71.65;71.65;70.73;56.04;62.65;66.99;64.69;77.73;68.62;67.28;66.52;67.25;75.19;93.27;93.27;82.34;80.74;80.74;80.74;79.82;79.82;79.82;62.47;62.91;65.97;66.76;74.97;75.49;75.49;62.83;65.54;58.47;55.71;67.43;73.36;68.99;64.62;78.43;75.4;78.65;80.92;80.92;88.03;88.03;82.79;82.79;77.55;77.55;94.11;94.11;94.11;64.79;62.38;59.64;66.09;61.99;66.38;67.98;77.75;74.85;74.39;79.66;79.66;79.66;81.57;81.57;81.57;58.82;59.68;55.43;51.17;56.98;56.66;54.45;71.61;68.38;68.38;67.99;67.99;65.34;65.34;61.2;59.47;57.23;63.21;58.08;73.44;71.36;69.7;69.7;69.7;53.24;47.8;48.88;48.32;50.39;51.27;52.0;54.74;63.89;57.36;60.47;60.47;61.52;62.39;62.39;62.39;65.68;65.68;65.68;52.27;49.61;44.36;68.32;55.52;50.91;57.42;52.38;47.17;48.22;46.03;62.73;59.53;66.62;66.62;68.9;62.86;56.61;57.86;55.23;51.44;50.14;45.36;44.58;45.63;38.54;46.13;45.54;49.86;61.73;60.17;54.75;54.75;46.24;46.24;43.31;45.4;45.38;45.07;48.42;48.47;51.98;54.48;58.11;58.11;58.17;46.69;49.09;47.24;52.92;52.13;53.04;52.02;53.54;56.03;58.91;62.55;62.55;63.65;63.65;64.25;64.25;64.25;46.35;47.74;48.55;53.35;44.56;55.62;57.29;53.47;53.47;53.47;48.34;46.54;48.04;47.25;48.15;47.4;41.66;47.35;58.0;55.85;57.78;56.87;56.87;49.99;49.99;49.99;56.82;56.82;56.82;44.91;41.05;44.17;47.46;41.9;47.42;52.05;44.14;53.89;49.26;50.28;50.28;52.97;52.97;51.8;46.13;50.18;63.86;46.84;43.14;44.26;62.16;55.36;56.21;51.77;53.11;53.11;53.11;41.0;41.12;43.87;49.39;42.55;43.22;43.99;49.2;49.34;51.06;51.87;51.87;51.87;52.79;52.79;52.79;49.91;41.04;46.82;52.26;48.28;39.66;52.84;44.71;59.9;49.25;57.94;47.59;47.59;63.41;63.41;63.41;53.66;53.66;53.66;49.44;54.28;60.14;55.8;59.48;54.91;57.61;59.33;65.14;71.38;65.89;69.13;69.13;69.13;57.71;66.4;68.14;67.52;65.04;59.64;72.49;60.19;69.25;79.68;78.05;78.05;71.57;86.99;86.99;86.99;72.23;72.23;72.23;70.05;73.82;72.75;73.63;64.95;69.8;65.24;84.06;88.58;77.93;83.75;83.75;83.75;78.29;78.29;78.29;76.53;75.47;73.85;64.98;79.87;83.82;76.19;100.39;91.83;90.56;95.84;100.58;100.58;91.42;91.42;91.42;120.47;120.47;120.47;43.44;45.95;47.09;46.03;47.92;45.5;49.81;47.85;49.98;42.96;45.16;52.13;55.14;57.5;57.5;59.78;57.42;59.98;51.55;54.2;41.12;42.84;43.77;47.08;39.93;46.6;43.26;51.4;49.34;51.41;47.92;47.92;61.68;61.68;40.36;49.65;50.0;54.76;52.88;52.03;47.42;44.21;48.43;59.58;63.46;63.46;62.44;56.91;56.91;56.91;53.05;53.05;53.05;67.77;67.76;64.81;73.33;84.27;95.96;97.65;98.24;99.71;94.31;103.76;99.44;97.16;98.95;92.33;105.16;100.75;96.15;97.84;107.28;90.62;100.03;107.46;97.56;91.26;84.58;89.88;94.71;87.7;81.33;81.31;81.31;77.78;77.78;77.78;87.99;87.99;101.13;115.15;116.59;116.59;116.59;126.2;115.38;117.41;108.74;108.74;108.74;109.52;101.5;107.85;113.65;105.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;12;10;7;12;8;9;8;12;11;7;9;5;10;8;8;6;9;12;10;7;9;6;9;9;8;8;9;8;9;8;9;12;9;9;29 12;7;11;9;6;11;7;8;7;11;10;6;8;4;9;7;7;5;8;11;9;6;8;5;8;8;7;7;8;7;8;7;8;11;8;8;29 12;7;11;9;6;11;7;8;7;11;10;6;8;4;9;7;7;5;8;11;9;6;8;5;8;8;7;7;8;7;8;7;8;11;8;8;29 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F8B_A:TYR.7-.;5F8B_A:THR.8-.;5F8B_A:PHE.9-.;5F8B_A:GLN.13-.;5F8B_A:CYS.14-.;5F8B_A:ARG.15-.;5F8B_A:THR.16-.;5F8B_A:ILE.19-.;5F8B_A:PRO.36-.;5F8B_A:ARG.37-.;5F8B_A:HIS.41-.;5F8B_A:SER.45-.;5F8B_A:LEU.47-.;5F8B_A:GLY.48-.;5F8B_A:LYS.49-.;5F8B_A:VAL.50-.;5F8B_A:PRO.51-.;5F8B_A:ALA.52-.;5F8B_A:LEU.61-.;5F8B_A:PHE.62-.;5F8B_A:GLU.63-.;5F8B_A:CYS.64-.;5F8B_A:MET.65-.;5F8B_A:ALA.66-.;5F8B_A:ILE.67-.;5F8B_A:ASN.99-.;5F8B_A:THR.100-.;5F8B_A:VAL.103-.;5F8B_A:ILE.104-.;5F8B_A:THR.107-.;5F8B_A:LEU.111-.;5F8B_A:VAL.116-.;5F8B_A:ILE.117-.;5F8B_A:PHE.159-.;5F8B_A:ASN.163-.;5F8B_A:LEU.166-.;5F8B_D:PZS..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 36.0 20.0 0.0 False 61.92;53.76;55.69;54.33;92.06;62.4;59.13;66.25;70.98;69.99;77.73;81.76;66.47;78.34;76.58;91.93;87.65;95.73;98.43;88.86;74.3;74.3;64.52;110.47;74.88;74.88;70.96;70.96;83.99;93.27;94.01;94.01;110.31;105.18;105.18;106.63 61.92000198364258;53.76000213623047;55.689998626708984;54.32999801635742;92.05999755859375;62.400001525878906;59.12999725341797;66.25;70.9800033569336;69.98999786376953;77.72999572753906;81.75999450683594;66.47000122070312;78.34000396728516;76.58000183105469;91.93000030517578;87.6500015258789;95.72999572753906;98.43000030517578;88.86000061035156;74.30000305175781;74.30000305175781;64.5199966430664;110.47000122070312;74.8800048828125;74.8800048828125;70.95999908447266;70.95999908447266;83.98999786376953;93.2699966430664;94.01000213623047;94.01000213623047;110.31000518798828;105.18000030517578;105.18000030517578;106.62999725341797 57.46000099182129;61.82500076293945;58.90999984741211;55.689998626708984;59.24999809265137;65.44000244140625;66.75999450683594;73.33000183105469;75.92000198364258;74.30000305175781;76.44000244140625;78.06000137329102;77.72999572753906;74.80500411987305;69.12999725341797;81.1150016784668;82.78999328613281;86.98999786376953;85.78499984741211;92.13000106811523;55.44000053405762;59.369998931884766;63.2549991607666;59.420000076293945;67.5999984741211;63.40999984741211;66.08999633789062;67.27999877929688;70.97000122070312;76.44000244140625;73.33000183105469;74.8800048828125;80.91999816894531;81.56999969482422;83.75;93.2699966430664 False 36.0 20.0 0.0 0.2391140460968017 0.5923032760620117 2.54 0.2467 0.1912 3.71 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 3.72 3526.0 1.5408984728234996 67.88674127737771 63.704999923706055 2.54 2.54 5F8B True 0.0554999999999999 False False 5F8B_GSH_C 5f8b 2015-12-09 dimeric X-RAY DIFFRACTION TRANSFERASE 2.54 5f8b__1__1.A_2.A__1.C_1.D 5f8b 1 holo 59 19 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.C;1.D A;A 3;4 5f8b__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 57.856049999999996;5.046150000000001;8.60655 [S][C][C](C(=O)[N][C]C(=O)[O])[N]C(=O)[C][C][C](C(=O)[O])[N] [N][C]([C][C]C(=O)[N][C]([C][S])C(=O)[N][C]C([O])=O)C([O])=O 289.95078072 -2.26706 0.0 4.0 0.0 20.0 False False True True 8 30 12 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.A_49_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.D A 4 1.A_99_98;1.A_50_49;1.A_49_48;1.A_63_62;1.A_37_36;1.A_15_14;1.A_64_63;2.A_133_132 1.A_9_8;1.A_13_12;1.A_14_13;1.A_15_14;1.A_37_36;1.A_41_40;1.A_45_44;1.A_47_46;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_67_66;1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.A_107_106;1.A_111_110;1.A_159_158;2.A_96_95;2.A_97_96;2.A_100_99;2.A_101_100;2.A_130_129;2.A_133_132 14.0 0.61 18.0 1.7 23.0 ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '303', '9832'] ['113.38', '124.09', '111.28', '112.74', '123.30'] ['3.41', '2.27', '1.43', '3.47', '2.49'] ['0.29', '0.00', '3.14', '0.04', '0.01'] ['3.61', '-2.57', '-3.88', '2.56', '-2.51'] ['125.69', '118.25', '105.75', '121.65', '117.04'] ['O32'] ['2.52'] ['0.42'] ['10'] Fail GSH -278947 188 5F8B__C__GSH 0.935 0.242 74.5 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.149;0.159;0.206;0.118;0.115;0.192;0.127;0.13;0.136;0.252;0.142;0.145;0.221;0.156;0.206;0.161;0.144;0.175;0.155;0.202;0.19;0.153;0.168;0.172;0.13;0.197;0.213;0.189;0.22;0.165;0.135;0.194;0.194;0.185;0.196;0.147;0.22 -0.067;0.114;0.801;-0.789;-0.343;0.114;-0.406;-0.6;-0.187;0.91;-0.212;-0.085;0.866;0.157;0.093;0.018;-0.063;0.426;-0.21;0.734;0.016;0.41;0.235;0.378;-0.6;0.543;0.99;0.487;0.905;0.211;-0.537;0.571;0.47;0.449;0.529;-0.341;nan 0.948;0.945;0.932;0.968;0.98;0.926;0.979;0.974;0.959;0.873;0.973;0.934;0.966;0.971;0.909;0.954;0.945;0.986;0.974;0.935;0.922;0.976;0.972;0.979;0.976;0.974;0.969;0.977;0.987;0.946;0.946;0.934;0.902;0.971;0.968;0.977;0.85 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 64.31;62.1;60.82;58.34;57.76;65.5;66.86;67.5;69.13;67.72;71.08;74.27;77.17;74.52;69.31;69.31;80.23;81.0;82.96;81.26;89.12;56.11;62.33;54.85;60.18;62.19;67.18;61.32;67.33;74.8;74.63;80.62;73.58;73.58;73.58;60.5;64.61;70.75;70.87;62.49;70.5;72.52;68.75;73.51;74.49;81.92;72.61;77.53;74.98;74.98;87.02;82.5;88.21;89.39;98.3;69.7;63.48;62.03;52.62;64.82;64.49;66.44;55.1;63.7;83.64;76.18;77.78;77.78;77.38;77.38;76.44;76.44;62.34;55.65;56.92;52.28;56.46;58.38;74.81;66.78;67.75;67.75;70.06;60.15;60.24;61.12;53.31;64.25;55.17;59.37;57.06;50.6;51.93;50.14;72.18;72.29;77.1;77.1;66.21;66.21;71.25;71.25;68.48;62.31;62.31;60.16;60.16;58.44;61.58;54.43;49.71;61.24;62.43;61.03;70.12;73.89;73.49;74.91;73.23;73.23;73.23;48.39;54.17;54.57;50.12;53.41;46.87;42.81;43.61;58.07;65.0;64.09;56.24;56.24;51.37;51.37;51.37;52.33;52.33;52.33;71.45;77.97;71.73;69.22;73.85;66.17;64.61;93.57;88.63;88.63;79.41;79.41;77.53;77.53;75.26;86.84;87.09;90.57;83.51;85.06;102.38;112.67;109.73;126.03;97.57;90.31;104.21;100.22;100.22;102.08;102.08;122.86;122.86;135.2;151.24;151.24;117.08;117.08;71.76;64.44;67.92;53.7;67.71;68.52;65.1;71.92;67.34;70.28;86.12;77.33;81.26;81.26;86.3;80.8;84.34;64.99;60.44;65.42;63.34;59.71;58.94;77.98;72.53;71.65;71.65;70.73;56.04;62.65;66.99;64.69;77.73;68.62;67.28;66.52;67.25;75.19;93.27;93.27;82.34;80.74;80.74;80.74;79.82;79.82;79.82;62.47;62.91;65.97;66.76;74.97;75.49;75.49;62.83;65.54;58.47;55.71;67.43;73.36;68.99;64.62;78.43;75.4;78.65;80.92;80.92;88.03;88.03;82.79;82.79;77.55;77.55;94.11;94.11;94.11;64.79;62.38;59.64;66.09;61.99;66.38;67.98;77.75;74.85;74.39;79.66;79.66;79.66;81.57;81.57;81.57;58.82;59.68;55.43;51.17;56.98;56.66;54.45;71.61;68.38;68.38;67.99;67.99;65.34;65.34;61.2;59.47;57.23;63.21;58.08;73.44;71.36;69.7;69.7;69.7;53.24;47.8;48.88;48.32;50.39;51.27;52.0;54.74;63.89;57.36;60.47;60.47;61.52;62.39;62.39;62.39;65.68;65.68;65.68;52.27;49.61;44.36;68.32;55.52;50.91;57.42;52.38;47.17;48.22;46.03;62.73;59.53;66.62;66.62;68.9;62.86;56.61;57.86;55.23;51.44;50.14;45.36;44.58;45.63;38.54;46.13;45.54;49.86;61.73;60.17;54.75;54.75;46.24;46.24;43.31;45.4;45.38;45.07;48.42;48.47;51.98;54.48;58.11;58.11;58.17;46.69;49.09;47.24;52.92;52.13;53.04;52.02;53.54;56.03;58.91;62.55;62.55;63.65;63.65;64.25;64.25;64.25;46.35;47.74;48.55;53.35;44.56;55.62;57.29;53.47;53.47;53.47;48.34;46.54;48.04;47.25;48.15;47.4;41.66;47.35;58.0;55.85;57.78;56.87;56.87;49.99;49.99;49.99;56.82;56.82;56.82;44.91;41.05;44.17;47.46;41.9;47.42;52.05;44.14;53.89;49.26;50.28;50.28;52.97;52.97;51.8;46.13;50.18;63.86;46.84;43.14;44.26;62.16;55.36;56.21;51.77;53.11;53.11;53.11;41.0;41.12;43.87;49.39;42.55;43.22;43.99;49.2;49.34;51.06;51.87;51.87;51.87;52.79;52.79;52.79;49.91;41.04;46.82;52.26;48.28;39.66;52.84;44.71;59.9;49.25;57.94;47.59;47.59;63.41;63.41;63.41;53.66;53.66;53.66;49.44;54.28;60.14;55.8;59.48;54.91;57.61;59.33;65.14;71.38;65.89;69.13;69.13;69.13;57.71;66.4;68.14;67.52;65.04;59.64;72.49;60.19;69.25;79.68;78.05;78.05;71.57;86.99;86.99;86.99;72.23;72.23;72.23;70.05;73.82;72.75;73.63;64.95;69.8;65.24;84.06;88.58;77.93;83.75;83.75;83.75;78.29;78.29;78.29;76.53;75.47;73.85;64.98;79.87;83.82;76.19;100.39;91.83;90.56;95.84;100.58;100.58;91.42;91.42;91.42;120.47;120.47;120.47;43.44;45.95;47.09;46.03;47.92;45.5;49.81;47.85;49.98;42.96;45.16;52.13;55.14;57.5;57.5;59.78;57.42;59.98;51.55;54.2;41.12;42.84;43.77;47.08;39.93;46.6;43.26;51.4;49.34;51.41;47.92;47.92;61.68;61.68;40.36;49.65;50.0;54.76;52.88;52.03;47.42;44.21;48.43;59.58;63.46;63.46;62.44;56.91;56.91;56.91;53.05;53.05;53.05;67.77;67.76;64.81;73.33;84.27;95.96;97.65;98.24;99.71;94.31;103.76;99.44;97.16;98.95;92.33;105.16;100.75;96.15;97.84;107.28;90.62;100.03;107.46;97.56;91.26;84.58;89.88;94.71;87.7;81.33;81.31;81.31;77.78;77.78;77.78;87.99;87.99;101.13;115.15;116.59;116.59;116.59;126.2;115.38;117.41;108.74;108.74;108.74;109.52;101.5;107.85;113.65;105.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;12;10;7;12;8;9;8;12;11;7;9;5;10;8;8;6;9;12;10;7;9;6;9;9;8;8;9;8;9;8;9;12;9;9;29 12;7;11;9;6;11;7;8;7;11;10;6;8;4;9;7;7;5;8;11;9;6;8;5;8;8;7;7;8;7;8;7;8;11;8;8;29 12;7;11;9;6;11;7;8;7;11;10;6;8;4;9;7;7;5;8;11;9;6;8;5;8;8;7;7;8;7;8;7;8;11;8;8;29 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F8B_A:TYR.7-.;5F8B_A:THR.8-.;5F8B_A:PHE.9-.;5F8B_A:GLN.13-.;5F8B_A:CYS.14-.;5F8B_A:ARG.15-.;5F8B_A:THR.16-.;5F8B_A:ILE.19-.;5F8B_A:PRO.36-.;5F8B_A:ARG.37-.;5F8B_A:HIS.41-.;5F8B_A:SER.45-.;5F8B_A:LEU.47-.;5F8B_A:GLY.48-.;5F8B_A:LYS.49-.;5F8B_A:VAL.50-.;5F8B_A:PRO.51-.;5F8B_A:ALA.52-.;5F8B_A:LEU.61-.;5F8B_A:PHE.62-.;5F8B_A:GLU.63-.;5F8B_A:CYS.64-.;5F8B_A:MET.65-.;5F8B_A:ALA.66-.;5F8B_A:ILE.67-.;5F8B_A:ASN.99-.;5F8B_A:THR.100-.;5F8B_A:VAL.103-.;5F8B_A:ILE.104-.;5F8B_A:THR.107-.;5F8B_A:LEU.111-.;5F8B_A:VAL.116-.;5F8B_A:ILE.117-.;5F8B_A:PHE.159-.;5F8B_A:ASN.163-.;5F8B_A:LEU.166-.;5F8B_D:PZS..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 36.0 20.0 0.0 False 61.92;53.76;55.69;54.33;92.06;62.4;59.13;66.25;70.98;69.99;77.73;81.76;66.47;78.34;76.58;91.93;87.65;95.73;98.43;88.86;74.3;74.3;64.52;110.47;74.88;74.88;70.96;70.96;83.99;93.27;94.01;94.01;110.31;105.18;105.18;106.63 61.92000198364258;53.76000213623047;55.689998626708984;54.32999801635742;92.05999755859375;62.400001525878906;59.12999725341797;66.25;70.9800033569336;69.98999786376953;77.72999572753906;81.75999450683594;66.47000122070312;78.34000396728516;76.58000183105469;91.93000030517578;87.6500015258789;95.72999572753906;98.43000030517578;88.86000061035156;74.30000305175781;74.30000305175781;64.5199966430664;110.47000122070312;74.8800048828125;74.8800048828125;70.95999908447266;70.95999908447266;83.98999786376953;93.2699966430664;94.01000213623047;94.01000213623047;110.31000518798828;105.18000030517578;105.18000030517578;106.62999725341797 57.46000099182129;61.82500076293945;58.90999984741211;55.689998626708984;59.24999809265137;65.44000244140625;66.75999450683594;73.33000183105469;75.92000198364258;74.30000305175781;76.44000244140625;78.06000137329102;77.72999572753906;74.80500411987305;69.12999725341797;81.1150016784668;82.78999328613281;86.98999786376953;85.78499984741211;92.13000106811523;55.44000053405762;59.369998931884766;63.2549991607666;59.420000076293945;67.5999984741211;63.40999984741211;66.08999633789062;67.27999877929688;70.97000122070312;76.44000244140625;73.33000183105469;74.8800048828125;80.91999816894531;81.56999969482422;83.75;93.2699966430664 False 36.0 20.0 0.0 0.2391140460968017 0.5923032760620117 2.54 0.2467 0.1912 3.71 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 3.72 3526.0 1.5408984728234996 67.88674127737771 63.704999923706055 2.54 2.54 5F8B True 0.0554999999999999 False False 5F8B_GSH_C 5f8b 2015-12-09 dimeric X-RAY DIFFRACTION TRANSFERASE 2.54 5f8b__1__1.A_2.A__2.C_2.D 5f8b 1 holo 59 20 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 2.C;2.D A;A 3;4 5f8b__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 57.856049999999996;-5.046150000000001;-8.60655 [S][C][C](C(=O)[N][C]C(=O)[O])[N]C(=O)[C][C][C](C(=O)[O])[N] [N][C]([C][C]C(=O)[N][C]([C][S])C(=O)[N][C]C([O])=O)C([O])=O 289.95078072 -2.26706 0.0 4.0 0.0 20.0 False False True True 9 30 13 2.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_63_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_49_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.A_49_type:hydrophobic_contacts;2.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_101_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q4WB03 2.D A 4 2.A_63_62;2.A_49_48;2.A_64_63;2.A_37_36;2.A_99_98;2.A_50_49;2.A_15_14;1.A_133_132;1.A_101_100 1.A_96_95;1.A_97_96;1.A_100_99;1.A_101_100;1.A_130_129;1.A_133_132;2.A_9_8;2.A_13_12;2.A_14_13;2.A_15_14;2.A_37_36;2.A_41_40;2.A_45_44;2.A_47_46;2.A_48_47;2.A_49_48;2.A_50_49;2.A_51_50;2.A_62_61;2.A_63_62;2.A_64_63;2.A_65_64;2.A_67_66;2.A_99_98;2.A_100_99;2.A_103_102;2.A_104_103;2.A_107_106;2.A_111_110;2.A_159_158 14.0 0.61 18.0 1.7 23.0 ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '303', '9832'] ['113.38', '124.09', '111.28', '112.74', '123.30'] ['3.41', '2.27', '1.43', '3.47', '2.49'] ['0.29', '0.00', '3.14', '0.04', '0.01'] ['3.61', '-2.57', '-3.88', '2.56', '-2.51'] ['125.69', '118.25', '105.75', '121.65', '117.04'] ['O32'] ['2.52'] ['0.42'] ['10'] Fail GSH -285538 53 1JLV__G__GSH 0.982 0.056 9.75 1.0 20.0 1.0 A 701.0 G 2.0 . True 0.071;0.062;0.113;0.053;0.041;0.057;0.072;0.039;0.07;0.077;0.063;0.074;0.097;0.075;0.075;0.082;0.093;0.052;0.079;0.059;0.056;0.065;0.075;0.059;0.072;0.069;0.064;0.049;0.058;0.071;0.074;0.049;0.071;0.081;0.059;0.07;0.064;0.082;0.098;0.053;0.085;0.072;0.06;0.067;0.062;0.069;0.064;0.062;0.071 -0.48;-0.724;0.411;-0.713;-1.062;-0.73;-0.437;-1.219;-0.437;-0.444;-0.626;-0.61;0.024;-0.392;-0.448;-0.232;-0.113;-0.873;-0.295;-0.916;-0.746;-0.459;-0.594;-0.701;-0.43;-0.512;-0.932;-0.908;-0.962;-0.414;-0.62;-0.948;-0.534;-0.166;-0.805;-0.732;-0.572;-0.182;0.216;-0.843;-0.148;-0.698;-0.778;-0.653;-0.727;-0.4;-0.604;-0.895;-0.541 0.968;0.974;0.934;0.979;0.989;0.985;0.98;0.995;0.975;0.981;0.976;0.964;0.951;0.949;0.969;0.955;0.949;0.979;0.942;0.974;0.981;0.991;0.972;0.98;0.966;0.959;0.975;0.989;0.976;0.983;0.978;0.986;0.975;0.971;0.971;0.961;0.965;0.946;0.927;0.98;0.926;0.956;0.975;0.971;0.98;0.981;0.98;0.965;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.62;6.12;7.29;7.05;8.41;9.19;9.41;11.86;12.87;13.31;14.35;17.07;7.37;8.55;9.23;8.05;7.64;6.63;8.31;8.22;8.15;9.29;9.37;10.25;10.61;10.95;10.73;10.67;14.14;15.56;13.38;13.7;11.4;10.41;9.97;11.3;8.59;9.23;9.0;9.91;8.22;7.53;7.8;7.06;6.48;4.94;6.95;6.01;6.8;7.25;8.37;7.53;7.45;5.15;7.69;6.59;7.89;6.41;6.98;7.25;8.29;8.37;7.51;6.94;9.22;6.14;6.94;7.03;7.71;5.21;6.51;6.96;10.85;9.2;9.44;8.45;9.7;8.33;8.51;9.27;12.86;12.3;14.53;11.6;11.9;11.37;10.93;15.0;16.53;16.0;15.52;19.65;23.86;29.19;27.13;13.38;13.86;13.67;14.59;13.65;14.03;13.9;13.17;13.51;13.87;14.65;16.63;18.0;18.04;16.98;16.76;17.63;19.83;16.98;16.07;15.43;14.48;15.83;16.83;15.79;15.45;17.12;16.04;15.58;14.71;14.95;16.49;17.52;14.9;13.86;14.62;13.75;14.29;13.22;12.64;13.1;12.03;12.97;12.15;8.39;12.75;11.87;13.17;12.96;12.5;14.17;12.84;10.36;10.69;10.36;12.56;10.85;10.54;9.58;12.79;8.7;10.08;10.69;9.8;8.95;10.69;11.86;12.36;12.03;12.29;12.64;9.13;9.41;9.68;8.44;10.29;9.79;8.87;11.3;9.18;9.81;11.86;13.42;15.04;17.76;7.55;7.38;7.28;7.35;5.99;4.73;7.67;7.0;6.85;8.06;9.45;5.2;8.08;6.22;8.43;9.22;9.49;10.53;8.82;9.08;9.54;10.69;10.12;10.62;11.54;12.41;12.88;11.8;9.91;9.31;9.49;8.62;10.28;9.95;8.41;8.78;9.15;8.69;8.9;8.08;6.29;7.01;7.79;7.38;7.02;6.63;4.74;6.63;7.22;7.95;6.85;7.46;6.8;7.76;7.26;7.31;8.06;6.04;8.14;7.03;6.1;5.77;6.62;5.5;7.16;5.97;8.08;5.62;4.17;6.81;6.16;6.4;7.2;7.66;6.62;4.82;7.03;6.15;7.48;7.89;9.34;14.08;11.07;6.69;7.5;6.5;6.86;7.0;7.3;7.25;8.71;8.44;8.18;9.71;10.35;11.57;11.51;12.87;13.56;7.24;9.14;9.3;10.82;8.5;12.8;13.08;15.04;16.41;10.13;11.83;13.41;15.0;11.73;14.25;15.93;16.58;16.73;15.22;15.33;15.08;15.64;15.82;16.03;14.81;15.12;17.13;18.79;17.88;19.88;19.86;20.97;21.24;20.66;22.05;21.54;21.88;6.72;7.67;7.01;6.37;8.1;7.65;7.23;21.99;22.8;24.71;22.47;22.8;23.0;22.96;22.75;23.06;24.45;22.81;8.49;10.84;9.64;8.12;10.72;10.61;13.31;15.18;12.54;8.96;7.92;6.77;6.14;7.17;7.02;7.64;7.94;6.33;7.71;8.44;9.38;6.95;5.89;6.74;7.52;7.52;8.47;9.99;9.69;10.11;10.82;10.27;7.42;8.94;9.83;10.32;9.74;7.86;12.35;7.68;9.73;8.71;8.17;6.92;8.7;5.95;7.64;6.39;7.39;5.74;7.16;10.22;10.07;9.37;11.17;8.65;9.68;12.56;12.84;14.78;14.22;15.79;13.55;12.93;13.03;12.92;13.26;10.97;9.95;10.63;8.92;10.59;10.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;9;5;7;6;8;7;6;8;8;9;9;11;9;12;9;9;8;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;6;13;12;8;12;10;13;12;9;5;8;12;12 12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11;9;12;11;8;4;7;11;11 12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11;9;12;11;8;4;7;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_A:TYR.4-.;1JLV_A:TYR.5-.;1JLV_A:LEU.6-.;1JLV_A:GLY.8-.;1JLV_A:SER.9-.;1JLV_A:ALA.10-.;1JLV_A:PRO.11-.;1JLV_A:CYS.12-.;1JLV_A:ALA.14-.;1JLV_A:VAL.15-.;1JLV_A:THR.31-.;1JLV_A:LEU.33-.;1JLV_A:MET.34-.;1JLV_A:HIS.38-.;1JLV_A:MET.39-.;1JLV_A:PHE.43-.;1JLV_A:LEU.44-.;1JLV_A:ASN.47-.;1JLV_A:PRO.48-.;1JLV_A:GLN.49-.;1JLV_A:HIS.50-.;1JLV_A:CYS.51-.;1JLV_A:ILE.52-.;1JLV_A:PRO.53-.;1JLV_A:THR.54-.;1JLV_A:TRP.63-.;1JLV_A:GLU.64-.;1JLV_A:SER.65-.;1JLV_A:ARG.66-.;1JLV_A:ALA.67-.;1JLV_A:ILE.68-.;1JLV_A:ASP.100-.;1JLV_A:MET.101-.;1JLV_A:GLY.102-.;1JLV_A:TYR.105-.;1JLV_A:GLN.106-.;1JLV_A:ALA.109-.;1JLV_A:TYR.113-.;1JLV_A:PHE.117-.;1JLV_A:THR.158-.;1JLV_A:PHE.203-.;1JLV_B:GLN.95-.;1JLV_B:TYR.98-.;1JLV_B:PHE.99-.;1JLV_B:MET.101-.;1JLV_B:GLY.102-.;1JLV_B:THR.103-.;1JLV_B:ARG.107-.;1JLV_B:PHE.136-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 5.73;7.3;5.84;6.84;6.83;7.99;9.64;10.36;11.67;10.96;11.94;10.77;10.86;11.91;13.78;10.46;10.82;10.79;10.4;10.11 5.730000019073486;7.300000190734863;5.840000152587891;6.840000152587891;6.830000400543213;7.990000247955322;9.640000343322754;10.360000610351562;11.670000076293945;10.960000038146973;11.9399995803833;10.769999504089355;10.860000610351562;11.90999984741211;13.779999732971191;10.460000038146973;10.820000648498535;10.789999961853027;10.399999618530273;10.110000610351562 8.4399995803833;8.690000534057617;8.424999713897705;8.369999885559082;7.940000057220459;9.34000015258789;9.489999771118164;9.789999961853027;10.355000495910645;9.660000324249268;10.360000610351562;10.575000286102295;10.575000286102295;9.860000133514404;10.40999984741211;11.369999885559082;11.860000610351562;11.600000381469727;11.880000114440918;10.944999694824219 False 20.0 20.0 0.0 0.4640398025512695 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_G 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__1__1.A__1.G 1jlv 1 artifact 19 11 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8027550,SCOP2__8039929,SCOP2__8039930,SCOP2__8027551,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8027550,SCOP2__8039929,SCOP2__8039930,SCOP2__8027551,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.G A 2 1jlv__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 73.8198;14.516300000000001;-0.2733500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 11 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8027550,SCOP2__8039929,SCOP2__8039930,SCOP2__8027551,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8027550,SCOP2__8039929,SCOP2__8039930,SCOP2__8027551,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.M A 3 1.A_52_51;1.A_66_65;1.A_38_37;1.A_65_64;1.A_50_49;1.A_64_63 1.A_9_8;1.A_10_9;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_101_100;1.A_105_104;1.A_113_112;1.B_98_97 15.0 1.07 12.0 1.07 15.0 Pass GSH -285539 54 1JLV__H__GSH 0.942 0.078 12.38 1.0 20.0 1.0 B 702.0 H 2.0 . True 0.054;0.05;0.081;0.046;0.079;0.074;0.07;0.08;0.091;0.07;0.08;0.066;0.077;0.047;0.064;0.067;0.062;0.063;0.057;0.061;0.078;0.095;0.055;0.094;0.063;0.068;0.07;0.074;0.065;0.067;0.062;0.059;0.05;0.057;0.077;0.064;0.072;0.062;0.069;0.068;0.066;0.114;0.082;0.085;0.117 -0.94;-1.129;-0.166;-0.996;-0.612;-0.457;-0.507;-0.236;-0.165;-0.381;-0.312;-0.527;-0.335;-0.985;-0.572;-0.705;-0.648;-0.898;-0.728;-0.749;-0.345;-0.06;-0.82;0.01;-0.849;-0.522;-0.313;-0.62;-0.579;-0.539;-0.722;-1.006;-0.888;-0.978;-0.279;-0.888;-0.562;-0.727;-0.4;-0.561;-0.799;0.686;-0.213;-0.148;0.767 0.978;0.983;0.971;0.987;0.947;0.974;0.967;0.957;0.951;0.969;0.966;0.969;0.952;0.993;0.974;0.968;0.98;0.977;0.983;0.984;0.946;0.941;0.974;0.96;0.972;0.964;0.988;0.972;0.976;0.966;0.968;0.985;0.991;0.98;0.966;0.975;0.965;0.98;0.981;0.975;0.965;0.936;0.963;0.93;0.861 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.22;6.38;7.87;8.35;6.87;7.31;7.86;6.45;7.34;7.7;8.52;7.21;6.86;5.91;5.71;4.9;5.97;5.94;6.64;7.46;6.08;5.98;7.11;6.69;7.5;6.5;6.86;6.28;7.36;5.53;5.42;6.22;9.48;8.85;9.22;9.83;10.33;11.72;10.21;10.78;11.49;14.0;15.19;15.52;17.8;8.98;8.19;7.97;8.65;8.9;7.89;9.8;9.68;9.97;9.86;10.02;10.15;8.23;9.69;7.67;7.74;7.33;7.6;8.06;8.99;9.7;9.14;11.89;8.61;9.05;10.71;10.49;10.24;10.82;12.67;12.33;12.72;12.82;14.26;14.77;11.75;13.38;13.78;12.69;14.72;17.95;16.77;18.71;10.19;10.86;9.03;10.76;10.44;11.25;10.35;10.95;12.54;11.37;10.68;11.68;12.19;12.27;11.74;12.52;10.35;9.34;8.72;11.25;12.35;12.24;6.78;7.64;8.84;10.32;8.69;9.3;8.73;8.72;8.95;8.84;8.28;5.24;7.21;7.22;8.39;6.27;6.7;4.72;12.54;11.19;13.19;15.01;10.9;10.61;11.92;11.37;12.21;12.59;12.32;13.47;13.37;14.87;14.27;10.88;10.24;10.61;9.33;10.09;9.88;9.86;9.06;11.03;9.06;10.28;12.08;12.15;12.14;11.96;11.73;12.51;13.07;14.88;14.56;14.94;14.69;15.34;14.8;15.33;14.62;16.74;13.75;15.16;15.06;15.41;15.07;16.69;15.86;17.9;19.48;19.33;12.61;11.77;12.83;10.08;12.47;12.64;14.14;9.48;11.65;11.38;10.97;11.1;11.62;13.03;12.48;10.64;9.33;9.65;10.35;9.02;7.8;8.35;10.44;4.48;9.3;10.53;10.44;10.5;10.69;10.41;9.27;11.0;10.48;9.71;10.33;9.6;9.84;11.01;10.07;10.93;9.18;8.79;6.99;8.53;9.23;10.43;10.8;10.25;8.15;7.55;7.97;8.29;6.58;6.79;6.44;8.17;8.94;10.04;8.77;9.54;10.58;11.78;6.9;7.61;8.14;7.76;7.77;8.8;9.28;9.14;8.88;8.79;8.97;8.96;7.8;8.43;7.91;7.17;6.29;6.99;8.97;5.65;6.91;5.88;7.14;6.75;6.14;5.55;5.75;5.26;6.6;5.94;7.22;6.91;9.59;6.1;8.38;8.47;9.52;9.65;7.91;9.44;6.5;5.81;7.72;8.15;6.37;6.44;6.69;7.12;6.69;6.55;4.84;5.5;6.15;7.28;7.15;7.55;8.29;10.04;11.06;11.33;10.24;7.42;8.94;9.83;10.32;9.74;7.86;12.35;7.68;9.73;8.71;8.17;6.92;8.46;9.76;10.72;10.85;11.08;10.47;13.0;13.86;14.04;13.83;14.83;16.26;9.57;11.58;10.46;9.01;13.18;15.68;18.17;19.0;18.62;13.44;14.92;13.87;13.39;16.04;17.79;17.44;19.39;19.84;21.28;20.12;21.15;9.2;11.12;10.16;8.72;11.83;16.32;12.76;18.02;19.59;20.8;19.16;19.73;20.12;20.63;20.42;19.73;20.31;19.4;34.4;36.06;37.46;38.71;36.9;37.4;37.71;38.14;38.2;38.32;38.29;38.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;8;12;12;13;13;9;5;7;6;8;7;6;8;8;9;11;9;12;9;9;8;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;13;8;12;13 12;11;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;12;7;11;12 12;11;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;12;7;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_A:TYR.98-.;1JLV_A:PHE.99-.;1JLV_A:GLY.102-.;1JLV_A:THR.103-.;1JLV_A:ARG.107-.;1JLV_A:PHE.136-.;1JLV_B:TYR.4-.;1JLV_B:TYR.5-.;1JLV_B:LEU.6-.;1JLV_B:GLY.8-.;1JLV_B:SER.9-.;1JLV_B:ALA.10-.;1JLV_B:PRO.11-.;1JLV_B:CYS.12-.;1JLV_B:ALA.14-.;1JLV_B:VAL.15-.;1JLV_B:THR.31-.;1JLV_B:LEU.33-.;1JLV_B:HIS.38-.;1JLV_B:MET.39-.;1JLV_B:PHE.43-.;1JLV_B:LEU.44-.;1JLV_B:ASN.47-.;1JLV_B:PRO.48-.;1JLV_B:GLN.49-.;1JLV_B:HIS.50-.;1JLV_B:CYS.51-.;1JLV_B:ILE.52-.;1JLV_B:PRO.53-.;1JLV_B:THR.54-.;1JLV_B:TRP.63-.;1JLV_B:GLU.64-.;1JLV_B:SER.65-.;1JLV_B:ARG.66-.;1JLV_B:ALA.67-.;1JLV_B:ILE.68-.;1JLV_B:ASP.100-.;1JLV_B:MET.101-.;1JLV_B:GLY.102-.;1JLV_B:TYR.105-.;1JLV_B:GLN.106-.;1JLV_B:TYR.113-.;1JLV_B:THR.158-.;1JLV_B:PHE.203-.;1JLV_B:TYR.206-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 6.27;8.58;8.28;10.94;9.44;8.63;10.56;12.14;12.69;12.79;15.36;12.9;13.41;16.7;27.81;12.1;11.99;13.29;12.89;10.79 6.269999980926514;8.579999923706055;8.279999732971191;10.9399995803833;9.4399995803833;8.630000114440918;10.5600004196167;12.140000343322754;12.690000534057617;12.789999961853027;15.360000610351562;12.899999618530273;13.40999984741211;16.700000762939453;27.809999465942383;12.100000381469727;11.989999771118164;13.289999961853027;12.890000343322754;10.789999961853027 8.499999523162842;8.675000190734863;8.605000019073486;8.605000019073486;8.350000381469727;9.5600004196167;9.65000057220459;10.4399995803833;12.140000343322754;10.675000190734863;11.25;10.690000534057617;10.610000610351562;11.010000228881836;11.869999885559082;10.740000247955322;10.904999732971191;10.58500051498413;10.789999961853027;10.529999732971191 False 20.0 20.0 0.0 0.4230680465698242 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_H 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__1__1.B__1.H 1jlv 1 artifact 18 11 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8027550,SCOP2__8039929,SCOP2__8039930,SCOP2__8027551,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.H B 2 1jlv__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 58.15915;30.644949999999994;-1.8102999999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 11 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;9;5;7;6;8;7;6;8;8;9;11;9;12;9;9;8;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;13;8;12;13;13;12;5;8;12;12 12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;12;7;11;12;12;11;4;7;11;11 12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;12;7;11;12;12;11;4;7;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_C:TYR.4-.;1JLV_C:TYR.5-.;1JLV_C:LEU.6-.;1JLV_C:GLY.8-.;1JLV_C:SER.9-.;1JLV_C:ALA.10-.;1JLV_C:PRO.11-.;1JLV_C:CYS.12-.;1JLV_C:ALA.14-.;1JLV_C:VAL.15-.;1JLV_C:THR.31-.;1JLV_C:LEU.33-.;1JLV_C:HIS.38-.;1JLV_C:MET.39-.;1JLV_C:PHE.43-.;1JLV_C:LEU.44-.;1JLV_C:ASN.47-.;1JLV_C:PRO.48-.;1JLV_C:GLN.49-.;1JLV_C:HIS.50-.;1JLV_C:CYS.51-.;1JLV_C:ILE.52-.;1JLV_C:PRO.53-.;1JLV_C:THR.54-.;1JLV_C:TRP.63-.;1JLV_C:GLU.64-.;1JLV_C:SER.65-.;1JLV_C:ARG.66-.;1JLV_C:ALA.67-.;1JLV_C:ILE.68-.;1JLV_C:ASP.100-.;1JLV_C:MET.101-.;1JLV_C:GLY.102-.;1JLV_C:TYR.105-.;1JLV_C:GLN.106-.;1JLV_C:TYR.113-.;1JLV_C:THR.158-.;1JLV_C:PHE.203-.;1JLV_C:TYR.206-.;1JLV_D:TYR.98-.;1JLV_D:PHE.99-.;1JLV_D:GLY.102-.;1JLV_D:THR.103-.;1JLV_D:ARG.107-.;1JLV_D:PHE.136-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 6.36;8.25;8.11;8.77;9.2;8.59;9.76;10.97;12.08;11.83;14.14;12.46;12.5;15.91;26.78;12.29;13.97;14.31;14.25;11.91 6.360000133514404;8.25;8.110000610351562;8.769999504089355;9.199999809265137;8.59000015258789;9.760000228881836;10.969999313354492;12.079999923706055;11.829999923706055;14.140000343322754;12.460000038146973;12.5;15.90999984741211;26.780000686645508;12.289999961853027;13.969999313354492;14.3100004196167;14.25;11.90999984741211 8.550000190734863;8.730000019073486;8.59000015258789;8.739999771118164;8.4399995803833;9.244999885559082;9.5600004196167;9.795000076293945;11.399999618530273;9.979999542236328;11.399999618530273;10.070000171661377;9.894999980926514;11.404999732971191;11.485000133514404;10.424999713897705;10.145000457763672;10.269999504089355;10.630000114440918;10.160000801086426 False 20.0 20.0 0.0 0.418724775314331 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_I 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__2__1.C__1.I 1jlv 2 artifact 21 10 1.C C 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.I C 2 1jlv__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 74.5554;14.246799999999999;56.622899999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 21 10 1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.O C 3 1.C_52_51;1.C_66_65;1.C_65_64;1.C_50_49;1.C_64_63 1.C_6_5;1.C_9_8;1.C_10_9;1.C_11_10;1.C_33_32;1.C_38_37;1.C_39_38;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_63_62;1.C_64_63;1.C_65_64;1.C_66_65;1.C_101_100;1.C_105_104;1.C_113_112;1.D_98_97;1.D_102_101 15.0 1.14 12.0 1.08 15.0 ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.28'] ['1.55'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.26'] ['-2.53'] ['111.35'] Pass GSH -285541 56 1JLV__J__GSH 0.983 0.056 9.62 1.0 20.0 1.0 D 706.0 J 2.0 . True 0.063;0.065;0.066;0.074;0.064;0.066;0.061;0.075;0.061;0.11;0.06;0.047;0.053;0.064;0.038;0.066;0.076;0.061;0.079;0.087;0.064;0.089;0.112;0.05;0.074;0.068;0.058;0.058;0.075;0.054;0.061;0.068;0.062;0.049;0.059;0.066;0.066;0.053;0.069;0.091;0.055;0.071;0.072;0.093;0.109;0.052;0.093 -0.696;-0.709;-0.642;-0.303;-0.604;-0.829;-0.821;-0.371;-0.751;0.332;-0.576;-0.946;-0.82;-0.6;-1.249;-0.527;-0.47;-0.67;-0.479;-0.168;-0.685;-0.036;0.385;-0.909;-0.396;-0.765;-0.709;-0.664;-0.594;-0.803;-0.67;-0.542;-0.962;-0.908;-0.945;-0.527;-0.834;-0.881;-0.577;0.029;-0.913;-0.715;-0.392;0.117;0.524;-0.865;0.076 0.974;0.969;0.978;0.971;0.975;0.961;0.964;0.957;0.976;0.939;0.979;0.986;0.985;0.976;0.996;0.978;0.978;0.979;0.96;0.941;0.974;0.956;0.937;0.983;0.948;0.969;0.979;0.992;0.97;0.982;0.974;0.959;0.978;0.988;0.972;0.985;0.982;0.986;0.974;0.97;0.976;0.951;0.961;0.955;0.919;0.977;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.87;7.07;6.4;7.08;6.16;6.86;7.41;7.19;5.4;6.46;8.08;7.87;7.74;6.56;7.9;8.07;7.7;8.56;9.13;9.07;8.42;8.15;9.73;7.16;8.28;9.88;10.7;8.69;6.81;9.84;5.46;9.4;10.05;8.12;8.65;8.79;7.23;8.47;8.37;8.95;9.09;8.31;8.16;8.81;8.84;10.92;6.71;10.07;11.99;13.92;15.25;15.12;15.98;14.73;14.32;13.64;15.17;11.64;11.84;10.43;10.26;10.51;10.87;10.78;7.22;8.66;8.0;8.9;8.71;10.2;9.77;11.03;12.96;13.44;13.46;16.27;8.57;8.88;10.17;10.08;7.51;8.86;9.58;8.3;8.31;9.07;9.51;10.44;10.05;10.93;10.29;9.36;13.96;16.59;15.29;15.97;10.04;10.13;9.96;10.19;8.44;9.38;8.95;8.81;9.02;8.68;8.0;7.47;6.63;6.59;7.14;6.87;7.58;8.45;7.3;7.1;8.16;6.3;7.77;7.27;7.39;6.86;6.83;7.13;8.43;7.98;6.38;7.74;6.36;5.96;7.17;7.75;9.88;7.07;7.53;6.3;12.63;10.56;11.33;11.09;11.0;9.1;8.33;12.13;14.71;14.01;15.6;14.61;14.49;15.99;15.31;14.19;12.71;13.88;13.37;12.46;12.11;11.8;11.31;11.93;12.19;14.54;15.99;17.55;17.44;16.05;14.06;16.31;13.62;18.3;17.59;16.75;15.81;17.97;17.91;18.35;17.82;18.55;17.18;16.26;17.35;17.4;18.41;19.12;17.85;18.01;19.09;18.12;13.4;11.76;11.05;9.83;9.87;11.38;12.81;7.26;11.19;10.39;11.52;11.52;11.13;11.85;10.59;9.66;10.86;9.61;11.42;10.01;9.75;11.8;13.79;8.93;10.19;11.24;9.42;9.09;10.59;11.23;11.3;11.28;11.63;12.11;9.99;9.06;7.82;7.45;8.87;10.19;7.9;8.43;6.98;7.89;7.74;9.95;9.87;9.52;5.68;6.18;5.69;8.23;5.46;4.33;6.38;5.99;6.54;8.15;9.33;4.99;5.85;7.01;7.77;9.66;8.96;10.38;9.38;9.66;10.12;10.74;10.83;10.01;11.41;11.46;11.09;11.03;7.94;8.21;7.44;6.8;9.24;7.64;6.73;6.96;8.12;6.66;6.7;6.45;4.63;5.83;6.38;5.91;5.81;6.11;6.64;5.49;4.37;6.32;5.76;7.39;6.31;7.78;6.93;7.43;8.33;8.01;8.41;7.37;6.78;6.81;8.47;6.63;8.15;8.12;7.01;6.03;5.74;7.86;8.14;7.57;6.86;8.44;7.65;6.75;8.02;8.15;9.49;10.16;9.8;12.97;9.93;8.76;8.17;7.72;7.95;5.9;6.65;6.0;6.84;7.98;8.24;8.75;9.86;11.75;11.03;11.71;12.73;8.25;9.14;9.98;12.36;9.46;13.27;14.47;16.33;17.9;11.48;13.37;14.66;14.54;14.3;15.82;16.34;16.21;17.24;16.42;16.94;16.86;16.93;17.46;17.82;16.95;17.41;19.05;20.81;20.39;22.03;21.26;22.56;21.65;21.88;22.54;23.31;22.46;7.27;7.19;7.59;7.73;8.7;9.4;7.18;22.4;23.67;24.79;23.42;22.03;22.08;21.46;21.47;21.2;22.63;20.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;5;8;12;12;13;13;9;5;7;6;8;7;6;8;8;9;11;9;12;9;9;8;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;6;13;12;8;12 12;11;8;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11 12;11;8;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;8;7;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_C:TYR.98-.;1JLV_C:PHE.99-.;1JLV_C:MET.101-.;1JLV_C:GLY.102-.;1JLV_C:THR.103-.;1JLV_C:ARG.107-.;1JLV_C:PHE.136-.;1JLV_D:TYR.4-.;1JLV_D:TYR.5-.;1JLV_D:LEU.6-.;1JLV_D:GLY.8-.;1JLV_D:SER.9-.;1JLV_D:ALA.10-.;1JLV_D:PRO.11-.;1JLV_D:CYS.12-.;1JLV_D:ALA.14-.;1JLV_D:VAL.15-.;1JLV_D:THR.31-.;1JLV_D:LEU.33-.;1JLV_D:HIS.38-.;1JLV_D:MET.39-.;1JLV_D:PHE.43-.;1JLV_D:LEU.44-.;1JLV_D:ASN.47-.;1JLV_D:PRO.48-.;1JLV_D:GLN.49-.;1JLV_D:HIS.50-.;1JLV_D:CYS.51-.;1JLV_D:ILE.52-.;1JLV_D:PRO.53-.;1JLV_D:THR.54-.;1JLV_D:TRP.63-.;1JLV_D:GLU.64-.;1JLV_D:SER.65-.;1JLV_D:ARG.66-.;1JLV_D:ALA.67-.;1JLV_D:ILE.68-.;1JLV_D:ASP.100-.;1JLV_D:MET.101-.;1JLV_D:GLY.102-.;1JLV_D:TYR.105-.;1JLV_D:GLN.106-.;1JLV_D:ALA.109-.;1JLV_D:TYR.113-.;1JLV_D:PHE.117-.;1JLV_D:THR.158-.;1JLV_D:PHE.203-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 5.46;8.55;5.97;5.77;6.36;8.62;8.89;9.23;11.42;9.97;9.18;10.04;9.6;11.33;13.49;10.04;12.05;12.11;12.96;11.39 5.460000038146973;8.550000190734863;5.970000267028809;5.769999980926514;6.360000133514404;8.620000839233398;8.890000343322754;9.229999542236328;11.420000076293945;9.969999313354492;9.180000305175781;10.039999961853027;9.600000381469727;11.329999923706055;13.489999771118164;10.039999961853027;12.050000190734863;12.110000610351562;12.960000038146973;11.390000343322754 8.160000801086426;8.21999979019165;7.940000057220459;7.7749998569488525;7.769999980926514;8.869999885559082;9.075000286102295;9.09000015258789;9.880000114440918;9.0600004196167;9.875;10.014999866485596;10.190000534057617;9.400000095367432;9.380000114440918;11.300000190734863;11.390000343322754;11.3100004196167;11.40500020980835;11.259999752044678 False 20.0 20.0 0.0 0.4377198219299316 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_J 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__2__1.D__1.J 1jlv 2 artifact 19 11 1.D D 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.J D 2 1jlv__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 58.38744999999999;29.91685;55.083349999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 11 1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.P D 3 1.D_66_65;1.D_50_49;1.D_52_51;1.D_65_64;1.D_38_37;1.D_64_63 1.C_98_97;1.D_9_8;1.D_10_9;1.D_11_10;1.D_33_32;1.D_38_37;1.D_39_38;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_63_62;1.D_64_63;1.D_65_64;1.D_66_65;1.D_101_100;1.D_105_104;1.D_113_112 15.0 1.02 12.0 1.02 15.0 Pass GSH -285542 57 1JLV__K__GSH 0.978 0.057 9.86 1.0 20.0 1.0 E 705.0 K 2.0 . True 0.056;0.065;0.093;0.063;0.049;0.041;0.051;0.051;0.063;0.069;0.066;0.073;0.078;0.049;0.059;0.067;0.062;0.072;0.057;0.059;0.059;0.052;0.059;0.058;0.065;0.054;0.057;0.061;0.066;0.044;0.086;0.065;0.085;0.056;0.079;0.114;0.115;0.05;0.113;0.056;0.062;0.073;0.055;0.094;0.064 -0.886;-0.642;-0.113;-0.518;-0.908;-1.09;-0.864;-0.868;-0.595;-0.653;-0.561;-0.636;-0.384;-0.877;-0.792;-0.653;-0.695;-0.698;-0.728;-0.635;-1.021;-0.843;-0.713;-0.841;-0.918;-0.812;-0.978;-0.64;-0.834;-1.032;-0.212;-0.479;-0.1;-0.966;-0.234;0.686;0.692;-0.909;0.636;-0.886;-0.793;-0.322;-0.8;-0.363;-0.737 0.977;0.974;0.964;0.971;0.983;0.988;0.978;0.995;0.975;0.982;0.974;0.963;0.951;0.979;0.983;0.97;0.968;0.966;0.981;0.991;0.983;0.977;0.977;0.972;0.98;0.984;0.973;0.987;0.983;0.983;0.959;0.973;0.953;0.976;0.969;0.913;0.915;0.985;0.874;0.98;0.97;0.97;0.978;0.938;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;9;5;7;6;8;7;6;8;8;9;9;11;9;12;9;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;6;13;12;8;12;13;12;5;8;12;12 12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11;12;11;4;7;11;11 12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11;12;11;4;7;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_E:TYR.4-.;1JLV_E:TYR.5-.;1JLV_E:LEU.6-.;1JLV_E:GLY.8-.;1JLV_E:SER.9-.;1JLV_E:ALA.10-.;1JLV_E:PRO.11-.;1JLV_E:CYS.12-.;1JLV_E:ALA.14-.;1JLV_E:VAL.15-.;1JLV_E:THR.31-.;1JLV_E:LEU.33-.;1JLV_E:MET.34-.;1JLV_E:HIS.38-.;1JLV_E:MET.39-.;1JLV_E:PHE.43-.;1JLV_E:ASN.47-.;1JLV_E:GLN.49-.;1JLV_E:HIS.50-.;1JLV_E:CYS.51-.;1JLV_E:ILE.52-.;1JLV_E:PRO.53-.;1JLV_E:THR.54-.;1JLV_E:TRP.63-.;1JLV_E:GLU.64-.;1JLV_E:SER.65-.;1JLV_E:ARG.66-.;1JLV_E:ALA.67-.;1JLV_E:ILE.68-.;1JLV_E:ASP.100-.;1JLV_E:MET.101-.;1JLV_E:GLY.102-.;1JLV_E:TYR.105-.;1JLV_E:GLN.106-.;1JLV_E:ALA.109-.;1JLV_E:TYR.113-.;1JLV_E:PHE.117-.;1JLV_E:THR.158-.;1JLV_E:PHE.203-.;1JLV_F:TYR.98-.;1JLV_F:PHE.99-.;1JLV_F:GLY.102-.;1JLV_F:THR.103-.;1JLV_F:ARG.107-.;1JLV_F:PHE.136-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 6.81;6.46;6.96;4.93;7.52;7.05;7.1;8.86;8.96;9.44;9.91;11.35;10.46;12.25;14.69;10.93;13.26;12.59;13.79;13.9 6.810000419616699;6.460000038146973;6.960000038146973;4.930000305175781;7.519999980926514;7.050000190734863;7.099999904632568;8.860000610351562;8.960000038146973;9.4399995803833;9.90999984741211;11.350000381469727;10.460000038146973;12.25;14.690000534057617;10.929999351501465;13.260000228881836;12.59000015258789;13.789999961853027;13.899999618530273 8.224999904632568;8.15500020980835;7.610000133514404;7.440000057220459;7.570000171661377;8.710000038146973;8.660000801086426;9.220000267028809;10.505000114440918;8.880000114440918;9.640000343322754;10.0600004196167;10.090000629425049;9.175000190734863;8.880000114440918;11.020000457763672;11.285000324249268;11.09000015258789;11.454999923706055;10.949999809265137 False 20.0 20.0 0.0 0.4237267971038818 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_K 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__3__1.E__1.K 1jlv 3 artifact 22 12 1.E E 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.E;1.F E;F 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.K E 2 1jlv__3__1.K 1 K GSH SMALLMOLECULE cofactor 11 74.32910000000001;14.312099999999997;110.42900000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 12 1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.E_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.E;1.F E;F 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.Q E 3 1.E_52_51;1.E_66_65;1.E_38_37;1.E_65_64;1.E_50_49;1.E_64_63 1.E_6_5;1.E_9_8;1.E_10_9;1.E_11_10;1.E_12_11;1.E_33_32;1.E_38_37;1.E_39_38;1.E_49_48;1.E_50_49;1.E_51_50;1.E_52_51;1.E_53_52;1.E_63_62;1.E_64_63;1.E_65_64;1.E_66_65;1.E_101_100;1.E_105_104;1.E_113_112;1.F_98_97;1.F_102_101 15.0 1.08 12.0 0.99 15.0 ['HN11', 'N1'] ['1.66', '2.26'] ['0.60', '0.49'] ['61', '140'] Pass GSH -285543 58 1JLV__L__GSH 0.977 0.059 9.44 1.0 20.0 1.0 F 704.0 L 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;8;12;12;13;13;9;5;7;6;8;7;6;8;8;9;9;11;9;12;9;10;11;7;9;8;8;15;10;7;12;6;9;9;9;5;13;10;6;13;12;8;12 12;11;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11 12;11;4;7;11;11;12;12;8;4;6;5;7;6;5;7;7;8;8;10;8;11;8;9;10;6;8;7;7;14;9;6;11;5;8;8;8;4;12;9;5;12;11;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JLV_E:TYR.98-.;1JLV_E:PHE.99-.;1JLV_E:GLY.102-.;1JLV_E:THR.103-.;1JLV_E:ARG.107-.;1JLV_E:PHE.136-.;1JLV_F:TYR.4-.;1JLV_F:TYR.5-.;1JLV_F:LEU.6-.;1JLV_F:GLY.8-.;1JLV_F:SER.9-.;1JLV_F:ALA.10-.;1JLV_F:PRO.11-.;1JLV_F:CYS.12-.;1JLV_F:ALA.14-.;1JLV_F:VAL.15-.;1JLV_F:THR.31-.;1JLV_F:LEU.33-.;1JLV_F:MET.34-.;1JLV_F:HIS.38-.;1JLV_F:MET.39-.;1JLV_F:PHE.43-.;1JLV_F:ASN.47-.;1JLV_F:GLN.49-.;1JLV_F:HIS.50-.;1JLV_F:CYS.51-.;1JLV_F:ILE.52-.;1JLV_F:PRO.53-.;1JLV_F:THR.54-.;1JLV_F:TRP.63-.;1JLV_F:GLU.64-.;1JLV_F:SER.65-.;1JLV_F:ARG.66-.;1JLV_F:ALA.67-.;1JLV_F:ILE.68-.;1JLV_F:ASP.100-.;1JLV_F:MET.101-.;1JLV_F:GLY.102-.;1JLV_F:TYR.105-.;1JLV_F:GLN.106-.;1JLV_F:ALA.109-.;1JLV_F:TYR.113-.;1JLV_F:PHE.117-.;1JLV_F:THR.158-.;1JLV_F:PHE.203-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 5.27;7.22;6.72;5.5;6.92;6.48;7.77;8.85;10.15;8.7;9.56;8.98;8.08;10.64;14.7;9.99;12.51;13.53;13.19;14.02 5.269999980926514;7.21999979019165;6.71999979019165;5.5;6.920000076293945;6.480000019073486;7.769999980926514;8.850000381469727;10.15000057220459;8.699999809265137;9.5600004196167;8.979999542236328;8.079999923706055;10.640000343322754;14.699999809265137;9.989999771118164;12.510000228881836;13.529999732971191;13.190000534057617;14.020000457763672 7.7900002002716064;7.684999942779541;7.465000152587891;7.425000190734863;7.420000076293945;8.045000076293945;8.045000076293945;8.390000343322754;9.170000076293945;8.25;8.850000381469727;9.755000114440918;9.5600004196167;8.680000305175781;8.429999351501465;10.769999504089355;11.610000610351562;10.774999618530273;11.789999961853027;10.449999809265137 False 20.0 20.0 0.0 0.4174087047576904 2.640535354614258 1.75 0.23 0.22 14.21 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.82 1.21 10715.0 2.00400736048866 14.662486319468504 12.800000190734863 1.75 1.75 2.2 1JLV True 0.01 False True 1JLV_GSH_L 1jlv 2001-07-16 dimeric X-RAY DIFFRACTION TRANSFERASE 4.4 1.75 1jlv__3__1.F__1.L 1jlv 3 artifact 21 11 1.F F 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.E;1.F E;F 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.L F 2 1jlv__3__1.L 1 L GSH SMALLMOLECULE cofactor 11 58.22155;30.393500000000007;110.51845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 21 11 1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.F_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.E;1.F E;F 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039929,SCOP2B__8039930,Pfam__PF02798,Pfam__PF00043,UniProt__Q7KIF2 1.R F 3 1.F_66_65;1.F_50_49;1.F_52_51;1.F_65_64;1.F_38_37;1.F_64_63 1.E_98_97;1.E_102_101;1.F_9_8;1.F_10_9;1.F_11_10;1.F_12_11;1.F_33_32;1.F_38_37;1.F_39_38;1.F_49_48;1.F_50_49;1.F_51_50;1.F_52_51;1.F_53_52;1.F_63_62;1.F_64_63;1.F_65_64;1.F_66_65;1.F_101_100;1.F_105_104;1.F_113_112 15.0 1.02 12.0 1.02 15.0 ['HN11', 'N1', 'N1'] ['1.70', '2.80', '2.31'] ['0.56', '0.45', '0.45'] ['83', '204', '205'] Pass GSH -305375 193 3KXO__C__GSH 0.91 0.125 30.2 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.09;0.105;0.152;0.104;0.111;0.114;0.107;0.153;0.117;0.15;0.332;0.257;0.299;0.191;0.125;0.086;0.118;0.134;0.121;0.128;0.145;0.123;0.09;0.094;0.086;0.101;0.1;0.074;0.075;0.136;0.153;0.102;0.087;0.095;0.099;0.076;0.054;0.085;0.261;0.068 -0.586;-0.316;0.541;-0.641;-0.073;-0.493;-0.169;0.51;-0.227;0.449;2.803;3.268;3.166;0.399;-0.071;-0.709;0.046;-0.382;-0.145;0.172;0.346;-0.018;-0.788;-0.48;-0.857;-0.281;-0.576;-0.89;-0.805;0.499;0.686;-0.332;-0.541;-0.571;-0.379;-0.86;-1.195;-0.729;nan;nan 0.973;0.945;0.911;0.968;0.968;0.934;0.975;0.984;0.976;0.898;0.691;0.688;0.697;0.88;0.916;0.956;0.939;0.923;0.979;0.965;0.963;0.958;0.972;0.971;0.983;0.98;0.974;0.964;0.961;0.919;0.934;0.956;0.976;0.961;0.971;0.972;0.983;0.952;0.683;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;27;1 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;27;1 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;27;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KXO_A:TYR.11-.;3KXO_A:PHE.12-.;3KXO_A:MET.14-.;3KXO_A:ARG.15-.;3KXO_A:GLY.16-.;3KXO_A:ARG.17-.;3KXO_A:ALA.18-.;3KXO_A:ILE.20-.;3KXO_A:ILE.21-.;3KXO_A:ILE.37-.;3KXO_A:GLN.39-.;3KXO_A:TRP.42-.;3KXO_A:PRO.43-.;3KXO_A:LYS.46-.;3KXO_A:LEU.49-.;3KXO_A:PHE.51-.;3KXO_A:GLY.52-.;3KXO_A:LYS.53-.;3KXO_A:ILE.54-.;3KXO_A:PRO.55-.;3KXO_A:ILE.56-.;3KXO_A:HIS.65-.;3KXO_A:GLN.66-.;3KXO_A:SER.67-.;3KXO_A:LEU.68-.;3KXO_A:ALA.69-.;3KXO_A:ILE.70-.;3KXO_A:ASP.99-.;3KXO_A:SER.103-.;3KXO_A:TRP.107-.;3KXO_A:ALA.108-.;3KXO_A:TYR.155-.;3KXO_B:ALA.93-.;3KXO_B:ASP.96-.;3KXO_B:THR.97-.;3KXO_B:ASP.99-.;3KXO_B:ASP.100-.;3KXO_B:PHE.101-.;3KXO_D:KXO..-.;3KXO_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 26.29;26.65;25.07;24.21;21.55;26.17;27.58;28.45;27.26;28.82;30.21;32.22;29.7;29.89;31.15;35.53;36.78;38.25;39.53;38.76 26.290000915527344;26.649999618530273;25.06999969482422;24.21000099182129;21.549999237060547;26.170000076293945;27.579999923706055;28.44999885559082;27.260000228881836;28.81999969482422;30.21000099182129;32.220001220703125;29.700000762939453;29.889999389648438;31.149999618530273;35.529998779296875;36.78000259399414;38.25;39.529998779296875;38.76000213623047 23.3799991607666;24.329999923706055;24.06999969482422;23.484999656677246;24.270000457763672;26.15000057220459;27.02500057220459;27.280000686645508;28.744999885559082;27.70500087738037;29.829999923706055;30.630000114440918;30.220001220703125;29.43000030517578;28.559999465942383;31.56999969482422;35.85499954223633;36.26000213623047;46.79999923706055;36.18000030517578 False 20.0 20.0 0.0 0.2235054969787597 1.1466991901397705 2.1 0.2217 0.1636 2.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.72 5.81 3764.0 1.074279161175669 29.205565944614875 26.01500034332276 2.1 2.1 4.85 3KXO True 0.0581 False False 3KXO_GSH_C 3kxo 2009-12-03 dimeric X-RAY DIFFRACTION ISOMERASE 8.5 2.1 3kxo__1__1.A_1.B__1.C_1.D 3kxo 1 holo 40 23 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D A;A 2;3 3kxo__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 21.880950000000002;-6.931450000000001;18.0937 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 16 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_17_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_53_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.D;1.I A;A;B 5;3;5 1.A_17_12;1.A_53_48;1.A_46_41;1.A_67_62;1.A_66_61;1.A_54_49;1.A_68_63;1.B_96_91 1.A_11_6;1.A_12_7;1.A_14_9;1.A_16_11;1.A_17_12;1.A_42_37;1.A_46_41;1.A_49_44;1.A_52_47;1.A_53_48;1.A_54_49;1.A_55_50;1.A_65_60;1.A_66_61;1.A_67_62;1.A_68_63;1.A_99_94;1.A_103_98;1.A_155_150;1.B_96_91;1.B_100_95 15.0 3.02 18.0 1.35 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '47', '367', '1178', '1624'] ['66.32', '69.69', '62.15', '60.82', '54.49', '56.88', '25.32', '24.96'] ['14.15', '13.13', '29.74', '29.72', '50.12', '14.05', '7.78', '6.64'] ['17.43', '5.57', '0.75', '1.38', '6.88', '1.71', '1.63', '0.77'] ['0.00', '0.30', '2.51', '2.05', '2.13', '0.27', '0.85', '0.86'] ['-80.72', '98.49', '156.72', '-24.07', '-41.14', '-130.19', '148.63', '-30.58'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.96', '8.71'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['93', '639', '7200', '303'] ['110.30', '113.38', '124.09', '112.74'] ['2.38', '3.41', '2.27', '3.47'] ['0.85', '0.42', '0.01', '0.40'] ['2.71', '3.14', '-2.18', '2.42'] ['116.75', '124.08', '119.14', '121.13'] ['N1'] ['2.48'] ['0.46'] ['6'] yes ['CA1'] ['WRONG HAND'] Fail GSH -305377 195 3KXO__F__GSH 0.953 0.109 26.74 1.0 20.0 1.0 B 202.0 F 2.0 . True 0.135;0.081;0.066;0.074;0.095;0.086;0.082;0.085;0.113;0.104;0.076;0.101;0.116;0.122;0.114;0.113;0.204;0.137;0.121;0.093;0.141;0.122;0.075;0.14;0.122;0.143;0.167;0.08;0.082;0.094;0.091;0.111;0.104;0.076;0.101;0.121;0.285;0.091;0.068;0.258 0.351;-0.784;-0.989;-0.89;-0.571;-0.709;-0.755;-0.729;-0.174;-0.641;-0.663;-0.685;-0.002;-0.125;-0.289;-0.309;0.904;0.522;0.049;-0.944;0.252;0.035;-0.68;-0.3;-0.125;0.434;0.797;-0.739;-0.907;-0.48;-0.756;-0.095;-0.494;-0.86;-0.361;0.156;3.139;-0.564;nan;nan 0.972;0.973;0.985;0.964;0.967;0.965;0.968;0.966;0.933;0.964;0.975;0.942;0.947;0.982;0.974;0.975;0.849;0.921;0.923;0.959;0.909;0.928;0.976;0.907;0.969;0.968;0.958;0.975;0.984;0.975;0.976;0.978;0.974;0.972;0.941;0.912;0.874;0.966;0.961;0.653 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.44;18.35;18.32;17.7;18.34;18.28;18.69;18.7;18.52;18.86;19.76;21.53;20.73;18.88;19.11;19.49;19.28;19.37;18.63;19.44;20.96;21.31;21.55;21.61;21.3;21.94;22.61;22.95;21.99;22.07;22.49;22.26;22.25;22.37;22.11;21.84;22.73;23.1;23.52;23.37;22.91;23.41;23.56;23.57;23.71;23.59;23.35;20.76;20.79;21.35;21.07;20.71;20.05;19.88;20.19;19.77;19.66;20.14;20.16;22.02;22.55;23.25;23.07;22.5;22.29;23.08;22.8;22.89;22.78;22.75;26.23;26.76;25.59;25.04;26.93;28.43;31.43;31.57;24.18;23.64;22.93;22.05;23.53;23.78;23.43;23.81;24.23;24.97;24.45;22.76;22.45;22.2;21.41;22.22;22.11;21.7;21.26;22.43;24.17;27.5;29.97;32.57;34.14;34.62;21.01;20.56;20.55;20.91;20.52;18.32;17.83;17.68;16.95;17.83;17.91;17.71;16.66;17.69;17.99;18.04;18.04;18.12;18.73;17.98;19.26;29.42;30.81;31.94;32.08;30.79;31.28;30.97;30.89;36.16;36.76;36.77;37.01;37.29;38.79;40.74;41.98;41.91;34.93;34.58;34.28;34.08;34.54;34.59;34.55;34.43;34.79;34.45;34.47;34.58;34.63;34.44;34.38;34.17;34.1;33.77;34.17;34.44;34.29;29.7;29.65;29.68;29.11;29.75;29.85;29.81;30.48;30.15;30.37;30.1;29.73;29.78;29.87;29.97;28.58;30.64;27.02;26.36;26.23;25.95;26.41;26.36;26.25;25.78;25.98;24.83;25.44;25.85;25.7;25.19;25.22;24.45;24.22;23.56;22.99;24.49;25.38;26.91;28.22;28.6;22.72;22.02;21.69;21.68;22.49;21.85;20.65;21.72;20.95;20.64;20.57;19.97;20.8;20.84;20.89;20.58;20.58;20.61;20.46;20.84;21.89;20.04;24.06;20.68;20.05;19.54;19.19;19.98;19.77;18.79;19.12;18.96;19.01;19.0;19.01;18.65;18.51;18.71;18.89;17.71;16.33;17.97;18.63;18.39;18.42;18.28;18.25;18.98;18.29;18.61;18.69;19.04;19.06;18.76;18.95;18.26;18.5;18.54;18.38;18.9;18.32;18.48;18.48;18.43;18.52;18.5;18.49;18.27;17.18;20.24;20.36;20.76;21.16;20.43;21.23;21.67;22.52;27.24;28.15;29.4;29.09;28.3;28.74;40.26;41.45;43.25;43.62;40.97;40.47;39.88;39.68;39.58;39.56;39.76;39.93;39.57;40.0;45.44;47.15;48.74;49.21;47.16;20.72;20.89;20.64;19.91;21.17;21.86;22.75;21.89;22.33;21.85;21.57;22.33;24.07;59.35;58.44;57.21;58.64;62.68;63.48;57.57;59.73;62.59;56.35;56.88;56.06;63.25;63.26;65.53;56.69;58.19;60.3;66.82;58.07;61.45;63.71;61.24;56.94;67.71;66.84;67.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KXO_A:ALA.93-.;3KXO_A:ASP.96-.;3KXO_A:THR.97-.;3KXO_A:ASP.99-.;3KXO_A:ASP.100-.;3KXO_A:PHE.101-.;3KXO_B:TYR.11-.;3KXO_B:PHE.12-.;3KXO_B:MET.14-.;3KXO_B:ARG.15-.;3KXO_B:GLY.16-.;3KXO_B:ARG.17-.;3KXO_B:ALA.18-.;3KXO_B:ILE.20-.;3KXO_B:ILE.21-.;3KXO_B:ILE.37-.;3KXO_B:GLN.39-.;3KXO_B:TRP.42-.;3KXO_B:PRO.43-.;3KXO_B:LYS.46-.;3KXO_B:LEU.49-.;3KXO_B:PHE.51-.;3KXO_B:GLY.52-.;3KXO_B:LYS.53-.;3KXO_B:ILE.54-.;3KXO_B:PRO.55-.;3KXO_B:ILE.56-.;3KXO_B:HIS.65-.;3KXO_B:GLN.66-.;3KXO_B:SER.67-.;3KXO_B:LEU.68-.;3KXO_B:ALA.69-.;3KXO_B:ILE.70-.;3KXO_B:ASP.99-.;3KXO_B:SER.103-.;3KXO_B:TRP.107-.;3KXO_B:ALA.108-.;3KXO_B:TYR.155-.;3KXO_E:MG..-.;3KXO_G:KXO..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 23.2;25.05;24.0;22.06;21.78;25.54;25.53;24.69;25.38;24.8;26.41;27.25;25.92;25.56;27.12;30.23;31.52;32.4;33.15;33.17 23.200000762939453;25.049999237060547;24.0;22.059999465942383;21.780000686645508;25.540000915527344;25.530000686645508;24.690000534057617;25.3799991607666;24.799999237060547;26.40999984741211;27.25;25.920000076293945;25.559999465942383;27.1200008392334;30.23000144958496;31.520000457763672;32.400001525878906;33.14999771118164;33.16999816894531 21.6850004196167;21.914999961853027;20.91999912261963;21.2450008392334;20.579999923706055;22.09000015258789;22.399999618530273;23.77999973297119;25.3799991607666;24.220001220703125;25.3799991607666;25.540000915527344;25.300000190734863;25.3799991607666;25.454999923706055;27.59500026702881;29.649999618530273;27.25;29.700000762939453;27.1850004196167 False 20.0 20.0 0.0 0.2102656364440918 1.1466991901397705 2.1 0.2217 0.1636 2.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.72 5.81 3764.0 1.074279161175669 29.205565944614875 26.01500034332276 2.1 2.1 4.85 3KXO True 0.0581 False False 3KXO_GSH_F 3kxo 2009-12-03 dimeric X-RAY DIFFRACTION ISOMERASE 8.5 2.1 3kxo__1__1.B__1.F_1.G 3kxo 1 holo 37 20 1.B B 1 202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F;1.G B;B 2;3 3kxo__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 7.2715499999999995;-7.996500000000002;2.3266 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 13 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_17_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.G;1.I A;B;B 5;3;5 1.B_54_49;1.B_67_62;1.B_53_48;1.B_68_63;1.B_66_61;1.B_46_41;1.B_17_12 1.A_96_91;1.A_100_95;1.B_11_6;1.B_12_7;1.B_14_9;1.B_17_12;1.B_42_37;1.B_46_41;1.B_52_47;1.B_53_48;1.B_54_49;1.B_55_50;1.B_65_60;1.B_66_61;1.B_67_62;1.B_68_63;1.B_99_94;1.B_103_98 15.0 2.92 18.0 1.3 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '367'] ['62.74', '63.84', '65.69', '67.11', '55.15'] ['17.17', '16.27', '29.85', '29.94', '10.12'] ['11.09', '2.88', '2.86', '0.83', '4.14'] ['0.00', '0.15', '1.37', '1.14', '0.54'] ['-74.37', '107.63', '160.33', '-17.67', '-124.34'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.78', '8.27'] ['1.41', '1.39'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.69'] ['3.22'] ['124.35'] yes ['CA1'] ['WRONG HAND'] Fail GSH -306636 26 4G9H__C__GSH 0.92 0.153 40.92 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.17;0.118;0.088;0.092;0.136;0.1;0.089;0.155;0.139;0.149;0.313;0.199;0.243;0.246;0.114;0.14;0.111;0.163;0.181;0.154;0.104;0.151;0.183;0.158;0.218;0.171;0.162;0.188;0.2;0.224;0.168;0.197;0.226;0.105;0.128;0.11;0.146;0.083;0.183;0.081;0.185;0.218;0.152;0.23;0.207;0.218;0.143;0.114;0.086 1.106;-0.601;-0.46;-0.448;0.7;-0.378;-0.796;0.631;0.099;0.413;3.817;0.508;2.649;2.369;-0.238;-0.3;-0.073;0.295;1.155;0.627;-0.225;0.582;0.364;0.72;1.901;1.02;0.695;1.2;1.473;2.006;0.896;1.221;0.878;-0.316;0.101;-0.213;0.598;-0.675;1.196;-0.76;0.391;1.413;0.655;2.088;1.69;1.821;-0.179;-0.493;-0.847 0.932;0.948;0.973;0.961;0.961;0.965;0.974;0.962;0.909;0.944;0.847;0.897;0.821;0.915;0.852;0.917;0.942;0.903;0.942;0.937;0.976;0.932;0.977;0.989;0.985;0.988;0.974;0.985;0.989;0.979;0.984;0.975;0.965;0.975;0.97;0.964;0.977;0.973;0.941;0.981;0.946;0.986;0.979;0.98;0.981;0.97;0.968;0.952;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 47.58;48.53;53.53;48.46;42.5;48.06;51.68;54.27;49.95;62.1;61.5;70.49;50.1;52.2;47.75;37.75;54.32;54.36;57.56;65.69;63.03;37.21;36.99;33.72;31.98;33.83;37.53;35.82;35.85;31.21;29.56;27.74;31.59;26.34;29.75;33.13;24.65;34.1;32.03;35.89;34.96;39.14;24.48;29.72;30.2;27.63;30.0;33.19;30.73;34.78;74.99;63.88;65.94;54.72;64.53;65.81;65.57;65.3;66.57;65.97;70.7;77.66;83.33;83.14;87.26;62.07;64.4;71.52;74.28;58.74;56.62;52.3;57.1;73.14;71.12;74.24;82.32;67.94;68.52;62.3;75.61;70.36;68.27;68.68;73.37;74.54;72.35;75.44;78.5;68.53;70.76;74.2;68.29;67.27;65.17;65.51;64.74;69.09;67.75;66.08;57.0;77.54;79.41;81.11;80.16;73.86;72.64;72.63;75.32;83.56;73.11;72.89;66.88;65.02;68.52;66.8;52.11;64.0;58.89;61.17;52.44;59.3;51.31;50.17;52.67;49.01;53.65;59.88;63.92;61.34;52.33;51.48;51.42;51.83;61.97;57.06;56.99;49.17;49.99;56.48;50.61;49.43;48.91;50.96;52.13;50.61;59.61;30.14;27.59;35.12;29.95;22.79;24.79;44.08;45.39;41.46;46.54;54.31;32.65;42.94;43.9;46.96;39.69;44.1;33.61;40.37;22.07;23.84;21.48;20.73;18.73;28.22;23.99;32.82;25.55;20.25;17.31;25.52;18.82;17.54;19.93;16.2;22.66;24.0;20.66;18.73;20.34;24.94;24.66;22.94;26.08;24.07;17.29;22.8;26.84;25.28;24.7;23.96;12.81;16.62;18.9;14.95;14.95;21.02;15.57;15.95;17.37;16.81;22.52;19.04;17.85;18.57;13.71;14.67;13.65;18.18;20.85;22.38;14.18;18.11;14.85;22.47;20.28;17.2;16.79;15.42;22.88;23.63;27.86;28.09;23.85;26.87;25.62;28.19;30.09;26.91;24.58;27.06;30.74;34.28;30.6;36.16;43.49;49.03;50.91;36.8;30.07;34.48;40.43;28.54;27.5;29.59;25.38;32.59;30.1;28.61;28.19;35.76;34.03;32.0;36.56;44.0;33.35;36.89;40.13;49.63;41.42;45.22;41.98;42.97;39.5;43.25;44.45;20.95;19.86;20.08;20.78;16.51;17.15;20.3;12.85;20.44;19.32;22.13;21.68;19.38;25.25;27.46;20.16;25.82;23.88;23.54;22.91;23.82;28.62;26.91;24.01;20.95;31.42;26.61;29.74;26.25;31.53;23.14;31.06;23.55;24.2;29.61;30.55;26.25;36.96;28.33;30.96;19.8;23.74;19.54;19.94;27.03;36.28;46.15;44.02;49.41;16.45;20.55;20.76;20.68;15.13;23.41;16.37;15.86;20.99;23.81;24.05;23.36;19.69;22.01;23.42;25.55;23.97;25.64;24.82;22.51;18.79;22.63;20.55;20.72;21.43;15.8;21.48;16.09;14.74;23.03;20.34;12.54;13.92;15.26;25.13;28.96;17.12;21.0;19.8;16.31;18.89;26.02;31.45;16.56;24.01;35.33;31.92;36.55;35.26;36.6;34.78;38.63;34.21;38.88;48.03;64.27;67.32;72.36;52.3;33.6;29.88;27.92;31.26;27.77;31.04;39.85;44.47;46.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;5;6;7;7;9;8;9;9;8;10;13;9;9;10;5;10;8;8;6;8;10;5;8;6;9;9;9;6;8;11;10;12;7;12;13;8;8;15;10;9;12;9;6;8;10;12;10 12;9;4;5;6;6;8;7;8;8;7;9;12;8;8;9;4;9;7;7;5;7;9;4;7;5;8;8;8;5;7;10;9;11;6;11;12;7;7;14;9;8;11;8;5;7;9;11;9 12;9;4;5;6;6;8;7;8;8;7;9;12;8;8;9;4;9;7;7;5;7;9;4;7;5;8;8;8;5;7;10;9;11;6;11;12;7;7;14;9;8;11;8;5;7;9;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G9H_A:TYR.8-.;4G9H_A:LYS.9-.;4G9H_A:GLY.11-.;4G9H_A:ALA.12-.;4G9H_A:CYS.13-.;4G9H_A:SER.14-.;4G9H_A:LEU.15-.;4G9H_A:VAL.33-.;4G9H_A:ASP.34-.;4G9H_A:LEU.35-.;4G9H_A:VAL.36-.;4G9H_A:LYS.38-.;4G9H_A:TYR.46-.;4G9H_A:LEU.47-.;4G9H_A:ASN.50-.;4G9H_A:LYS.52-.;4G9H_A:GLY.53-.;4G9H_A:GLN.54-.;4G9H_A:VAL.55-.;4G9H_A:PRO.56-.;4G9H_A:ALA.57-.;4G9H_A:THR.67-.;4G9H_A:GLU.68-.;4G9H_A:GLY.69-.;4G9H_A:VAL.70-.;4G9H_A:ALA.71-.;4G9H_A:ILE.72-.;4G9H_A:LEU.101-.;4G9H_A:ILE.104-.;4G9H_A:ALA.105-.;4G9H_A:THR.106-.;4G9H_A:HIS.109-.;4G9H_A:LYS.110-.;4G9H_A:PHE.112-.;4G9H_A:SER.113-.;4G9H_A:PHE.116-.;4G9H_A:TYR.160-.;4G9H_A:THR.163-.;4G9H_A:VAL.164-.;4G9H_A:TRP.167-.;4G9H_B:GLU.99-.;4G9H_B:ASN.102-.;4G9H_B:PHE.103-.;4G9H_B:ILE.104-.;4G9H_B:ALA.105-.;4G9H_B:THR.106-.;4G9H_B:GLU.107-.;4G9H_B:ARG.131-.;4G9H_B:GLN.135-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.61;25.62;26.93;26.15;25.69;24.11;29.13;38.18;36.0;29.71;38.7;44.16;37.49;44.79;39.38;49.13;60.92;69.87;74.33;74.59 23.610000610351562;25.6200008392334;26.93000030517578;26.149999618530273;25.690000534057617;24.110000610351562;29.130001068115234;38.18000030517578;36.0;29.71000099182129;38.70000076293945;44.15999984741211;37.4900016784668;44.790000915527344;39.380001068115234;49.12999725341797;60.92000198364258;69.87000274658203;74.33000183105469;74.58999633789062 25.6200008392334;28.190000534057617;25.6200008392334;23.989999771118164;26.920000076293945;29.42000102996826;33.12999725341797;35.90999984741211;36.560001373291016;37.510000228881836;41.44000053405762;50.90999984741211;51.65500068664551;38.44000053405762;35.849998474121094;52.314998626708984;56.480003356933594;56.55000114440918;52.29999923706055;59.880001068115234 False 20.0 20.0 0.0 0.2181143760681152 0.5816423892974854 2.1 0.2164 0.1759 1.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.82 3.22 3557.0 1.1011475166123037 36.59543843310337 32.78500175476074 2.1 2.1 3.2 4G9H True 0.0405 False True 4G9H_GSH_C 4g9h 2012-07-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.1 4g9h__1__1.A_1.B__1.C 4g9h 1 artifact 26 13 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.C A 2 4g9h__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 35.02369999999999;99.9751;38.33705 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 13 1.A_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_109_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_102_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_106_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.F A 4 1.A_38_36;1.A_68_66;1.A_70_68;1.A_54_52;1.A_53_51;1.A_69_67;1.A_55_53;1.A_109_107;1.A_160_158;1.B_106_104;1.B_102_100 1.A_9_7;1.A_12_10;1.A_13_11;1.A_14_12;1.A_35_33;1.A_38_36;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_105_103;1.A_109_107;1.A_110_108;1.A_113_111;1.A_160_158;1.A_167_165;1.B_102_100;1.B_103_101;1.B_106_104;1.B_107_105;1.B_131_129 15.0 2.22 18.0 1.38 23.0 ['C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['116', '843'] ['76.96', '43.93'] ['39.05', '17.65'] ['5.85', '0.15'] ['3.45', '4.86'] ['159.37', '130.82'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['6.04', '-2.43', '5.75'] ['1.46', '1.50', '1.46'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.12', '0.34'] ['-2.24', '-3.06'] ['108.61', '110.75'] ['CA3', 'HA32'] ['2.42', '1.97'] ['0.49', '0.46'] ['5', '7'] Pass GSH -306638 28 4G9H__E__GSH 0.953 0.143 30.3 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.167;0.212;0.161;0.2;0.224;0.168;0.126;0.123;0.134;0.11;0.151;0.087;0.099;0.12;0.162;0.137;0.132;0.091;0.139;0.145;0.191;0.123;0.142;0.179;0.064;0.058;0.1;0.123;0.132;0.111;0.123;0.182;0.175;0.199;0.169;0.166;0.241;0.207;0.218;0.179;0.175;0.114;0.118;0.17;0.167;0.093 0.147;1.317;0.841;1.473;2.006;0.896;-0.41;-0.111;-0.198;-0.491;-0.149;-0.477;-0.318;0.334;0.682;0.171;0.242;-0.659;0.099;0.333;1.357;-0.533;0.514;1.018;-1.032;-0.966;-0.639;-0.014;0.242;-0.095;0.065;0.351;1.007;1.518;0.983;0.777;2.268;1.69;1.821;0.92;0.179;-0.138;-0.048;1.106;0.878;-0.485 0.973;0.985;0.976;0.989;0.979;0.984;0.983;0.984;0.958;0.97;0.926;0.942;0.96;0.988;0.978;0.981;0.98;0.976;0.967;0.921;0.941;0.951;0.949;0.955;0.985;0.989;0.986;0.984;0.978;0.983;0.981;0.982;0.986;0.975;0.991;0.983;0.969;0.981;0.97;0.978;0.977;0.952;0.972;0.982;0.969;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.44;17.69;19.16;16.39;14.51;20.4;26.88;24.72;20.66;15.96;20.35;17.68;17.42;13.56;14.07;18.93;15.94;13.12;15.92;17.81;18.64;19.06;22.94;13.34;21.62;14.58;22.48;20.92;17.37;16.81;22.52;19.04;17.85;18.57;13.71;14.67;13.65;18.18;20.85;22.38;14.18;18.11;14.85;22.47;20.28;17.2;16.79;15.42;19.44;17.8;29.84;30.18;18.75;18.59;29.1;20.99;24.06;22.26;22.12;28.9;25.15;22.14;23.55;20.67;21.26;30.24;29.25;28.61;29.26;32.72;35.72;48.4;64.15;68.06;76.31;54.72;22.67;25.36;24.65;25.25;25.12;28.15;41.36;53.01;41.24;25.75;29.65;29.16;29.22;35.11;43.4;46.28;56.32;49.55;39.58;44.61;42.1;36.93;32.66;31.81;30.19;23.99;23.33;24.66;17.29;20.76;23.82;23.48;27.74;20.03;21.34;21.45;24.16;19.67;24.26;21.01;20.6;20.9;18.58;22.64;24.63;19.41;25.94;16.36;14.86;22.4;19.48;16.0;15.77;19.23;39.46;39.95;39.3;34.88;41.98;38.73;40.22;41.14;47.45;42.35;45.46;57.04;60.99;55.58;67.0;33.91;38.26;45.47;42.6;34.93;37.77;32.3;38.99;46.28;50.1;50.52;51.64;48.42;53.36;40.86;46.16;45.95;45.13;43.81;49.07;51.27;47.75;42.16;35.87;44.23;42.63;37.18;34.53;44.55;36.3;35.75;29.95;35.66;35.28;31.66;27.87;35.56;40.28;44.25;42.03;38.33;46.07;42.01;37.64;38.25;30.0;34.92;37.37;29.97;32.54;29.82;25.98;31.95;33.4;34.74;36.13;26.96;23.61;26.95;24.47;24.77;27.29;30.05;26.57;29.36;25.51;25.45;28.89;25.38;27.29;24.77;23.9;24.02;17.01;14.81;21.21;19.4;17.09;17.92;21.47;25.53;24.69;27.21;20.58;20.9;24.82;23.86;22.27;26.6;26.21;22.85;20.37;15.29;19.11;15.51;18.61;17.14;25.44;20.0;20.36;20.29;18.47;17.91;15.26;11.23;18.01;17.09;17.62;17.5;17.06;15.17;16.91;22.28;19.04;18.4;14.04;17.39;14.02;19.46;20.64;22.58;21.0;19.4;18.43;15.32;17.09;19.97;18.87;14.04;22.47;17.38;16.59;16.09;14.74;23.03;20.34;12.54;13.92;15.26;25.13;28.96;17.12;21.0;19.8;22.8;24.26;27.24;25.11;21.1;25.58;21.72;22.95;22.63;25.1;24.96;27.26;23.76;29.39;26.84;31.64;37.08;35.32;31.1;36.51;39.89;41.61;43.4;47.65;54.52;42.86;43.16;46.94;49.62;41.66;46.79;45.47;43.8;45.58;39.44;37.79;14.34;14.36;20.71;19.03;15.28;20.47;17.19;18.68;22.01;18.07;20.84;18.56;21.95;22.17;27.22;30.25;23.68;21.11;17.68;22.15;30.25;27.13;30.24;26.77;27.31;27.44;28.16;29.35;29.14;29.47;26.7;30.16;29.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;. 10;9;12;9;6;8;10;9;12;10;10;5;6;7;7;9;8;8;9;9;8;10;13;9;9;5;10;8;8;6;8;10;5;8;6;9;9;6;8;11;10;7;12;13;8;15 9;8;11;8;5;7;9;8;11;9;9;4;5;6;6;8;7;7;8;8;7;9;12;8;8;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;6;11;12;7;14 9;8;11;8;5;7;9;8;11;9;9;4;5;6;6;8;7;7;8;8;7;9;12;8;8;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;6;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G9H_A:GLU.99-.;4G9H_A:ASN.102-.;4G9H_A:PHE.103-.;4G9H_A:ILE.104-.;4G9H_A:ALA.105-.;4G9H_A:THR.106-.;4G9H_A:GLU.107-.;4G9H_A:LEU.108-.;4G9H_A:ARG.131-.;4G9H_A:GLN.135-.;4G9H_B:LYS.9-.;4G9H_B:GLY.11-.;4G9H_B:ALA.12-.;4G9H_B:CYS.13-.;4G9H_B:SER.14-.;4G9H_B:LEU.15-.;4G9H_B:PRO.17-.;4G9H_B:VAL.33-.;4G9H_B:ASP.34-.;4G9H_B:LEU.35-.;4G9H_B:VAL.36-.;4G9H_B:LYS.38-.;4G9H_B:TYR.46-.;4G9H_B:LEU.47-.;4G9H_B:ASN.50-.;4G9H_B:GLY.53-.;4G9H_B:GLN.54-.;4G9H_B:VAL.55-.;4G9H_B:PRO.56-.;4G9H_B:ALA.57-.;4G9H_B:THR.67-.;4G9H_B:GLU.68-.;4G9H_B:GLY.69-.;4G9H_B:VAL.70-.;4G9H_B:ALA.71-.;4G9H_B:ILE.72-.;4G9H_B:LEU.101-.;4G9H_B:ALA.105-.;4G9H_B:THR.106-.;4G9H_B:HIS.109-.;4G9H_B:LYS.110-.;4G9H_B:SER.113-.;4G9H_B:PHE.116-.;4G9H_B:TYR.160-.;4G9H_B:THR.163-.;4G9H_B:TRP.167-. 0.0 0.0 2.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 18.35;21.6;21.38;15.16;17.26;15.44;19.54;27.82;23.99;19.53;32.27;34.81;30.72;25.94;28.21;38.08;42.71;55.72;58.19;59.19 18.349998474121094;21.600000381469727;21.3799991607666;15.160000801086426;17.260000228881836;15.4399995803833;19.540000915527344;27.81999969482422;23.989999771118164;19.530000686645508;32.27000045776367;34.80999755859375;30.720001220703125;25.940000534057617;28.21000099182129;38.08000183105469;42.709999084472656;55.720001220703125;58.189998626708984;59.189998626708984 21.3799991607666;22.469999313354492;20.35999870300293;20.0;21.0;23.610000610351562;24.005000114440918;25.3799991607666;25.579999923706055;25.579999923706055;26.700000762939453;29.124999046325684;28.039999961853027;27.740001678466797;27.375;31.454999923706055;32.85000038146973;33.400001525878906;35.28000259399414;32.494998931884766 False 20.0 20.0 0.0 0.2445325851440429 0.5816423892974854 2.1 0.2164 0.1759 1.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.82 3.22 3557.0 1.1011475166123037 36.59543843310337 32.78500175476074 2.1 2.1 3.2 4G9H True 0.0405 False True 4G9H_GSH_E 4g9h 2012-07-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.1 4g9h__1__1.A_1.B__1.E 4g9h 1 artifact 24 17 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.E B 2 4g9h__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 16.539499999999997;94.9299;30.158800000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 24 17 1.B_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_110_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_109_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_102_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.G B 4 1.B_54_52;1.B_68_66;1.B_55_53;1.B_69_67;1.B_109_107;1.B_70_68;1.B_160_158;1.B_110_108;1.B_38_36;1.A_106_104;1.A_131_129;1.A_102_100 1.A_102_100;1.A_103_101;1.A_106_104;1.A_107_105;1.A_131_129;1.B_12_10;1.B_13_11;1.B_14_12;1.B_35_33;1.B_38_36;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_67_65;1.B_68_66;1.B_69_67;1.B_70_68;1.B_105_103;1.B_109_107;1.B_110_108;1.B_160_158;1.B_167_165 15.0 2.09 18.0 1.62 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['24.85', '76.58'] ['11.93', '38.30'] ['7.26', '6.70'] ['1.71', '2.59'] ['-87.77', '158.52'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.66', '-2.02', '5.49'] ['1.46', '1.50', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'C2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '3342', '366', '34', '303'] ['113.38', '113.84', '111.16', '116.54', '114.19', '112.74'] ['3.41', '2.33', '2.72', '2.02', '1.12', '3.47'] ['0.01', '1.10', '0.00', '0.04', '0.01', '0.02'] ['2.34', '-2.23', '-2.81', '2.07', '-2.75', '2.07'] ['121.37', '108.64', '103.51', '120.72', '111.10', '119.94'] Pass GSH -312469 182 4TOP__C__GSH 0.966 0.138 52.12 1.0 20.0 1.0 A 500.0 C 2.0 . True 0.175;0.137;0.169;0.149;0.13;0.144;0.151;0.136;0.164;0.137;0.154;0.12;0.179;0.238;0.133;0.183;0.136;0.142;0.175;0.15;0.147;0.157;0.179;0.16;0.13;0.139;0.138;0.148;0.175;0.15;0.147;0.151;0.122;0.167;0.131;0.193;0.107;0.158 0.536;-0.131;0.617;0.313;-0.079;0.228;0.277;0.115;0.02;-0.053;-0.213;-0.385;0.61;1.083;-0.587;0.683;-0.103;0.077;-0.027;-0.36;0.032;0.45;0.737;0.274;0.245;-0.411;0.053;0.039;0.554;0.347;0.018;0.352;-0.355;0.579;0.041;1.07;-0.579;-0.254 0.994;0.991;0.975;0.985;0.987;0.988;0.973;0.993;0.986;0.983;0.983;0.97;0.986;0.922;0.986;0.989;0.982;0.988;0.983;0.98;0.989;0.98;0.986;0.991;0.992;0.989;0.991;0.991;0.985;0.989;0.987;0.971;0.975;0.967;0.979;0.963;0.98;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 47.24;44.69;43.42;45.48;40.16;47.11;47.47;38.36;48.91;43.7;48.26;47.87;42.13;46.79;41.09;51.45;54.45;52.77;57.06;52.88;54.96;63.23;58.44;62.12;59.83;60.15;63.37;48.65;52.2;53.63;53.95;47.03;55.16;54.83;54.98;49.16;42.42;48.57;50.57;49.04;43.12;46.33;44.21;49.27;46.59;45.76;43.32;47.15;42.49;39.45;37.37;40.52;38.44;43.75;45.55;47.5;43.5;44.93;42.55;37.7;47.31;45.28;45.36;38.08;43.64;45.31;40.5;35.75;43.97;42.22;47.16;48.91;42.74;42.09;40.21;45.85;40.33;44.45;37.46;41.71;50.61;52.59;58.6;54.2;51.85;54.52;51.89;51.78;54.12;57.03;55.14;55.4;59.93;60.92;59.71;64.55;72.09;59.59;55.03;60.0;60.59;52.83;61.54;49.08;58.04;69.69;72.44;66.58;69.52;77.24;88.61;105.63;114.59;110.6;110.12;98.68;59.38;57.35;58.45;58.83;53.21;57.72;55.03;55.31;58.47;45.71;44.4;51.11;43.1;40.75;47.08;39.86;49.46;49.6;42.26;46.76;45.74;46.46;46.75;43.78;43.43;46.27;47.19;47.85;50.1;45.61;45.66;45.56;42.86;50.2;54.98;46.34;49.73;54.65;56.84;53.68;57.82;54.11;60.56;59.54;46.25;43.46;45.58;41.14;44.1;47.56;48.89;57.21;73.51;43.84;42.25;41.86;42.67;52.15;45.78;47.71;42.64;40.35;37.8;47.57;41.12;39.88;32.13;33.44;44.16;41.02;38.36;38.12;37.0;36.71;38.96;39.0;37.51;40.27;37.3;35.5;36.43;35.61;37.98;43.32;32.87;43.72;33.35;39.61;43.43;38.8;42.1;44.94;40.34;40.37;41.78;49.6;45.17;42.46;37.79;37.84;37.82;42.52;37.92;41.04;37.91;37.2;38.17;43.67;41.53;49.7;41.52;44.56;37.78;39.44;36.44;38.93;38.01;39.41;36.64;42.12;33.28;42.86;41.15;37.32;40.19;44.24;46.91;46.67;52.76;49.1;49.44;58.46;50.15;51.72;50.78;55.36;56.57;55.57;51.09;58.24;53.73;57.3;62.02;58.42;71.08;52.99;58.53;57.92;59.24;61.41;69.45;53.13;75.49;46.77;50.64;56.15;53.11;51.78;56.04;50.29;53.18;58.4;45.21;46.59;53.86;56.18;49.11;53.78;48.69;47.59;47.88;40.25;50.8;41.73;49.83;47.84;53.41;51.51;67.73;65.35;69.08;70.47;64.64;71.32;75.17;67.28;72.44;63.84;62.0;45.78;37.82;42.7;44.8;37.36;51.3;46.88;48.06;52.79;49.04;49.1;59.59;50.34;53.81;60.99;57.75;52.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 9;9;12;8;7;8;12;5;12;8;10;9;9;12;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;6;9;13;9;12;15;12;9;10 8;8;11;7;6;7;11;4;11;7;9;8;8;11;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;5;8;12;8;11;14;11;8;9 8;8;11;7;6;7;11;4;11;7;9;8;8;11;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;5;8;12;8;11;14;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4TOP_A:LEU.8-.;4TOP_A:ASP.9-.;4TOP_A:PHE.10-.;4TOP_A:PRO.12-.;4TOP_A:SER.13-.;4TOP_A:PRO.14-.;4TOP_A:PHE.15-.;4TOP_A:GLY.16-.;4TOP_A:ARG.18-.;4TOP_A:VAL.19-.;4TOP_A:GLU.35-.;4TOP_A:ASP.36-.;4TOP_A:LEU.37-.;4TOP_A:ARG.38-.;4TOP_A:LYS.40-.;4TOP_A:LEU.44-.;4TOP_A:ASN.48-.;4TOP_A:HIS.51-.;4TOP_A:LYS.52-.;4TOP_A:LYS.53-.;4TOP_A:ILE.54-.;4TOP_A:PRO.55-.;4TOP_A:VAL.56-.;4TOP_A:ILE.64-.;4TOP_A:CYS.65-.;4TOP_A:GLU.66-.;4TOP_A:SER.67-.;4TOP_A:LEU.68-.;4TOP_A:ILE.69-.;4TOP_A:ALA.70-.;4TOP_A:ASP.103-.;4TOP_A:TYR.107-.;4TOP_A:ASP.108-.;4TOP_A:PHE.160-.;4TOP_A:TRP.163-.;4TOP_A:PHE.208-.;4TOP_B:ASP.100-.;4TOP_B:LYS.104-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 46.19;44.77;39.24;44.25;42.23;42.92;45.55;48.45;48.32;46.01;56.94;50.39;51.25;53.83;61.64;58.21;50.62;68.55;68.16;74.84 46.189998626708984;44.77000045776367;39.2400016784668;44.25;42.22999954223633;42.92000198364258;45.54999923706055;48.45000076293945;48.31999969482422;46.0099983215332;56.94000244140625;50.38999938964844;51.25;53.82999801635742;61.63999938964844;58.209999084472656;50.619998931884766;68.55000305175781;68.15999603271484;74.84000396728516 45.35999870300293;44.25;43.44500160217285;42.89000129699707;42.92000198364258;45.35999870300293;45.54999923706055;45.89500045776367;47.53000068664551;47.5;48.56999969482422;50.1349983215332;48.670000076293945;49.1200008392334;50.56999969482422;52.82999801635742;53.82999801635742;55.029998779296875;54.37999725341797;58.040000915527344 False 20.0 20.0 0.0 0.2086985111236572 0.4127621650695801 2.35 0.2403 0.1977 7.56 0.69 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.75 1.6 3872.0 1.4146646810054553 60.17386981654112 56.86000061035156 2.351 2.35 ? 4TOP True 0.0426 False True 4TOP_GSH_C 4top 2014-06-06 dimeric X-RAY DIFFRACTION TRANSFERASE 2.351 4top__1__1.A_1.B__1.C 4top 1 artifact 23 15 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.C A 2 4top__1__1.C 1 C GSH SMALLMOLECULE cofactor 9 -54.27975;-8.869150000000001;-9.58645 SC[C@@H](C(=O)/N=C/C(O)O)NC(=O)/C=C/[C@@H](C(O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 23 15 1.A_52_type:hydrogen_bonds__donortype:O2__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_15_type:hydrophobic_contacts;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_103_type:water_bridges__donortype:O2__acceptortype:O2__protisdon:False;1.A_103_type:water_bridges__donortype:O2__acceptortype:O3__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.E A 3 1.A_68_66;1.A_40_38;1.A_67_65;1.A_103_101;1.A_15_13;1.A_53_51;1.A_18_16;1.A_54_52;1.A_66_64;1.A_52_50;1.B_104_103 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_18_16;1.A_37_35;1.A_38_36;1.A_40_38;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_103_101;1.A_107_105;1.A_111_109;1.A_163_161;1.B_104_103 17.0 2.68 18.0 1.99 23.0 ['O11,C1,CA1,N1', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '116', '285', '285'] ['94.67', '69.77', '109.64', '79.90'] ['37.34', '24.97', '42.28', '12.39'] ['4.13', '21.88', '6.25', '0.60'] ['1.82', '0.00', '0.70', '0.70'] ['131.02', '143.33', '-140.66', '86.59'] ['O11,C1', 'O12,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'O31,C3', 'O32,C3'] ['7201', '7199', '1901', '34', '1637', '9832', '9831'] ['1.22', '1.30', '1.34', '1.53', '1.33', '1.22', '1.30'] ['0.03', '0.03', '0.02', '0.01', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['5.28', '2.47', '4.78', '-2.22', '5.15', '5.06', '2.73'] ['1.38', '1.38', '1.44', '1.50', '1.44', '1.38', '1.39'] ['O11,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O31,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '85', '34', '655', '303', '9832'] ['122.14', '124.09', '111.28', '109.76', '114.19', '121.37', '122.68', '123.30'] ['3.53', '2.27', '1.43', '2.06', '1.12', '2.48', '4.04', '2.49'] ['0.06', '0.04', '0.96', '0.34', '0.42', '0.01', '0.01', '0.02'] ['-2.71', '-4.14', '2.79', '3.45', '2.58', '-2.38', '-2.29', '-3.09'] ['112.57', '114.70', '115.26', '116.88', '117.10', '115.47', '113.44', '115.61'] ['HA31', 'SG2'] ['1.85', '2.34'] ['0.57', '0.49'] ['20', '21'] Pass GSH -312470 183 4TOP__D__GSH 0.96 0.145 52.38 1.0 20.0 1.0 B 500.0 D 2.0 . True 0.122;0.14;0.122;0.19;0.158;0.133;0.147;0.172;0.12;0.16;0.155;0.136;0.116;0.151;0.205;0.136;0.164;0.176;0.117;0.139;0.158;0.173;0.138;0.164;0.165;0.161;0.124;0.139;0.137;0.163;0.163;0.159;0.144;0.133;0.133;0.146;0.136;0.127 -0.355;-0.494;-0.355;1.013;0.467;-0.03;0.279;0.674;-0.144;-0.037;0.286;-0.451;-0.445;0.094;0.609;-0.103;-0.174;0.554;-0.397;0.028;-0.254;-0.053;-0.136;0.569;0.474;0.293;0.117;-0.411;0.036;0.315;0.33;0.507;-0.027;0.0;-0.191;0.183;0.144;-0.175 0.983;0.971;0.989;0.957;0.989;0.986;0.986;0.979;0.979;0.986;0.986;0.974;0.959;0.985;0.939;0.931;0.977;0.989;0.989;0.979;0.974;0.986;0.983;0.988;0.992;0.983;0.993;0.992;0.993;0.993;0.986;0.982;0.986;0.974;0.962;0.975;0.983;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.42;35.93;43.39;46.31;37.41;47.4;45.75;48.52;49.41;47.48;50.36;57.39;51.28;50.65;52.02;56.62;56.68;52.63;47.28;51.55;53.45;42.42;45.69;42.42;49.61;55.68;52.06;59.47;57.95;54.47;63.79;63.45;61.74;57.86;62.8;62.43;48.54;51.2;52.35;49.3;46.85;53.73;52.2;53.49;48.76;41.87;46.95;50.27;47.46;41.1;44.91;46.09;48.32;42.52;44.4;45.35;45.48;40.19;40.96;41.46;37.55;40.9;40.0;44.31;42.84;43.92;45.56;43.47;41.73;46.4;42.89;47.02;38.87;44.14;44.2;38.36;37.34;45.45;41.23;46.38;47.58;46.96;42.89;38.67;44.53;45.67;49.21;39.87;41.96;51.53;50.7;57.08;56.26;53.76;56.33;55.23;45.81;54.76;60.2;60.83;58.59;58.18;61.06;63.16;69.4;69.23;59.67;53.48;57.9;55.87;52.17;62.51;49.32;50.36;66.59;73.24;64.21;73.77;80.14;91.59;109.09;115.79;122.46;123.12;121.74;63.44;64.01;64.06;58.47;64.85;90.95;93.53;83.14;61.34;57.62;58.76;59.25;54.61;56.99;55.13;49.68;59.52;48.28;45.31;50.81;43.8;45.29;50.46;39.97;47.73;44.68;39.85;46.67;44.01;48.36;46.98;44.91;42.1;48.27;45.8;50.09;46.12;43.24;43.69;47.24;42.52;45.97;49.75;49.38;49.06;52.23;55.44;56.76;59.44;55.95;51.41;62.94;51.66;50.55;46.67;44.79;51.61;50.66;59.19;67.78;79.06;45.61;40.04;43.81;41.82;54.68;50.47;49.06;42.07;39.29;39.29;46.57;39.28;37.62;32.17;32.06;42.77;41.44;39.0;40.54;38.56;36.45;43.61;39.26;36.45;38.92;37.33;38.0;40.42;37.82;38.59;38.99;34.62;39.01;35.95;40.39;41.24;35.84;39.53;39.87;41.13;38.24;44.13;47.47;41.64;45.07;36.01;44.42;39.97;43.0;35.18;43.51;37.7;38.96;36.65;38.75;40.18;46.03;39.4;41.88;39.64;41.51;40.85;42.14;42.12;39.85;37.9;39.47;38.39;42.84;41.06;36.49;35.84;47.78;48.56;47.59;50.02;42.14;55.36;61.49;51.95;52.48;51.7;56.12;57.58;50.76;51.87;55.98;56.64;62.5;62.69;61.38;74.98;54.57;60.84;56.94;56.33;62.38;66.69;56.69;73.66;47.63;50.41;54.3;52.45;52.2;54.03;47.31;47.63;49.31;41.45;47.56;52.41;55.24;54.03;55.0;53.21;48.76;51.01;42.94;52.23;44.82;52.77;47.87;54.9;44.43;72.09;65.78;69.96;68.37;64.18;66.25;66.84;62.74;61.54;57.52;58.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 9;10;9;12;8;7;8;12;5;12;8;10;9;9;12;9;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;6;9;13;9;12;15;12 8;9;8;11;7;6;7;11;4;11;7;9;8;8;11;8;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;5;8;12;8;11;14;11 8;9;8;11;7;6;7;11;4;11;7;9;8;8;11;8;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;5;8;12;8;11;14;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4TOP_A:ASP.100-.;4TOP_A:LYS.104-.;4TOP_B:ASP.9-.;4TOP_B:PHE.10-.;4TOP_B:PRO.12-.;4TOP_B:SER.13-.;4TOP_B:PRO.14-.;4TOP_B:PHE.15-.;4TOP_B:GLY.16-.;4TOP_B:ARG.18-.;4TOP_B:VAL.19-.;4TOP_B:GLU.35-.;4TOP_B:ASP.36-.;4TOP_B:LEU.37-.;4TOP_B:ARG.38-.;4TOP_B:ASN.39-.;4TOP_B:LYS.40-.;4TOP_B:LEU.44-.;4TOP_B:ASN.48-.;4TOP_B:HIS.51-.;4TOP_B:LYS.52-.;4TOP_B:LYS.53-.;4TOP_B:ILE.54-.;4TOP_B:PRO.55-.;4TOP_B:VAL.56-.;4TOP_B:ILE.64-.;4TOP_B:CYS.65-.;4TOP_B:GLU.66-.;4TOP_B:SER.67-.;4TOP_B:LEU.68-.;4TOP_B:ILE.69-.;4TOP_B:ALA.70-.;4TOP_B:ASP.103-.;4TOP_B:TYR.107-.;4TOP_B:ASP.108-.;4TOP_B:PHE.160-.;4TOP_B:TRP.163-.;4TOP_B:PHE.208-. 0.0 0.0 1.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 42.1;42.02;41.4;43.84;43.07;46.74;45.46;47.79;54.75;50.07;56.03;52.34;49.41;54.18;59.86;56.41;56.57;61.82;74.52;69.18 42.099998474121094;42.02000045776367;41.400001525878906;43.84000015258789;43.06999969482422;46.7400016784668;45.46000289916992;47.790000915527344;54.75;50.06999969482422;56.029998779296875;52.34000015258789;49.40999984741211;54.18000030517578;59.86000061035156;56.40999984741211;56.56999969482422;61.81999969482422;74.5199966430664;69.18000030517578 45.06999969482422;44.790000915527344;43.5099983215332;43.15500068664551;42.920000076293945;45.84499931335449;46.09000015258789;46.704999923706055;49.364999771118164;47.790000915527344;51.0049991607666;51.349998474121094;50.46500205993652;51.375;51.20000076293945;54.32500076293945;54.53999900817871;55.44000244140625;55.28499984741211;56.9900016784668 False 20.0 20.0 0.0 0.1875929832458496 0.4127621650695801 2.35 0.2403 0.1977 7.56 0.69 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.75 1.6 3872.0 1.4146646810054553 60.17386981654112 56.86000061035156 2.351 2.35 ? 4TOP True 0.0426 False True 4TOP_GSH_D 4top 2014-06-06 dimeric X-RAY DIFFRACTION TRANSFERASE 2.351 4top__1__1.A_1.B__1.D 4top 1 artifact 22 17 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.D B 2 4top__1__1.D 1 D GSH SMALLMOLECULE cofactor 10 -54.217499999999994;8.863449999999998;6.9985 SC[C@@H](C(=O)/N=C/C(O)O)NC(=O)CC[C@@H](C(O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 22 17 1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_54_type:water_bridges__donortype:O2__acceptortype:O2__protisdon:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_15_type:hydrophobic_contacts;1.B_15_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_40_type:water_bridges__donortype:O2__acceptortype:N3__protisdon:False;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_51_type:water_bridges__donortype:O2__acceptortype:O2__protisdon:False;1.B_103_type:water_bridges__donortype:O2__acceptortype:O3__protisdon:False;1.B_103_type:water_bridges__donortype:O2__acceptortype:O2__protisdon:False;1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.A;1.B A;B 1;1 219;219 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__O49235 1.F B 3 1.B_18_17;1.B_40_39;1.B_103_102;1.B_67_66;1.B_66_65;1.B_15_14;1.B_53_52;1.B_54_53;1.B_68_67;1.B_51_50;1.A_104_102 1.A_104_102;1.B_10_9;1.B_12_11;1.B_13_12;1.B_14_13;1.B_15_14;1.B_18_17;1.B_37_36;1.B_40_39;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_103_102;1.B_107_106;1.B_111_110;1.B_163_162 17.0 2.73 18.0 1.96 23.0 ['O11,C1,CA1,N1', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '116', '285', '285'] ['93.21', '75.93', '60.65', '87.77'] ['35.34', '37.03', '21.76', '18.83'] ['6.71', '8.13', '12.61', '11.95'] ['1.82', '1.72', '0.00', '0.00'] ['128.44', '157.08', '-62.29', '74.03'] ['O11,C1', 'O12,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'O31,C3', 'O32,C3'] ['7201', '7199', '1901', '34', '1637', '9832', '9831'] ['1.22', '1.30', '1.34', '1.53', '1.33', '1.22', '1.30'] ['0.03', '0.03', '0.02', '0.01', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.01', '0.00', '0.00'] ['5.63', '2.50', '4.23', '-2.00', '5.86', '4.99', '2.73'] ['1.39', '1.38', '1.43', '1.50', '1.46', '1.38', '1.39'] ['O11,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '85', '366', '34', '655', '241', '303', '9832'] ['122.14', '124.09', '111.28', '109.76', '116.54', '114.19', '121.37', '113.06', '122.68', '123.30'] ['3.53', '2.27', '1.43', '2.06', '2.02', '1.12', '2.48', '3.08', '4.04', '2.49'] ['0.01', '0.18', '0.67', '0.04', '0.27', '1.32', '0.00', '0.11', '0.00', '0.01'] ['-2.34', '-4.33', '2.58', '2.01', '2.47', '3.39', '-2.24', '2.45', '-2.06', '-2.72'] ['113.89', '114.25', '114.97', '113.90', '121.53', '118.00', '115.83', '120.61', '114.35', '116.53'] ['SG2'] ['2.43'] ['0.59'] ['17'] Pass GSH -313632 17 4GF0__D__GSH 0.957 0.106 18.31 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.063;0.066;0.082;0.058;0.16;0.112;0.087;0.134;0.092;0.109;0.165;0.139;0.108;0.135;0.094;0.066;0.089;0.065;0.094;0.101;0.098;0.087;0.083;0.108;0.124;0.107;0.126;0.161;0.086;0.119;0.148;0.135;0.102;0.119;0.083;0.092;0.116;0.09;0.051;0.089;0.131;0.111;0.074;0.109;0.148;0.129;0.193;0.156;0.162;0.129 -0.626;-0.559;-0.146;-0.735;1.679;0.304;-0.183;1.044;-0.052;0.524;1.703;0.172;-0.095;0.939;0.144;-0.623;-0.645;-0.479;-0.363;0.183;0.091;-0.054;-0.191;-0.284;0.7;0.342;0.824;1.668;-0.212;0.568;1.32;0.746;0.112;0.653;-0.243;0.059;0.431;-0.429;-0.869;-0.446;1.146;0.444;-0.362;0.246;1.607;1.092;2.505;1.5;1.265;0.809 0.978;0.969;0.952;0.981;0.965;0.968;0.972;0.982;0.939;0.915;0.963;0.944;0.968;0.946;0.955;0.973;0.952;0.969;0.962;0.982;0.966;0.984;0.971;0.974;0.984;0.986;0.957;0.976;0.989;0.985;0.987;0.949;0.982;0.971;0.98;0.967;0.949;0.941;0.976;0.937;0.984;0.97;0.973;0.989;0.968;0.98;0.98;0.972;0.97;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;8;5;8;9;7;8;8;8;12;6;10;10;8;13;9;10;5;12;8;8;6;8;10;8;5;6;9;9;9;6;7;11;8;11;6;9;12;7;12;13;8;15;7;13;13;9;6;7;8 7;7;4;7;8;6;7;7;7;11;5;9;9;7;12;8;9;4;11;7;7;5;7;9;7;4;5;8;8;8;5;6;10;7;10;5;8;11;6;11;12;7;14;6;12;12;8;5;6;7 7;7;4;7;8;6;7;7;7;11;5;9;9;7;12;8;9;4;11;7;7;5;7;9;7;4;5;8;8;8;5;6;10;7;10;5;8;11;6;11;12;7;14;6;12;12;8;5;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L 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4GF0_A:THR.9-.;4GF0_A:PRO.10-.;4GF0_A:GLY.11-.;4GF0_A:THR.12-.;4GF0_A:ILE.13-.;4GF0_A:SER.14-.;4GF0_A:VAL.15-.;4GF0_A:VAL.17-.;4GF0_A:VAL.33-.;4GF0_A:PHE.35-.;4GF0_A:ALA.38-.;4GF0_A:GLU.39-.;4GF0_A:GLN.40-.;4GF0_A:THR.41-.;4GF0_A:TYR.45-.;4GF0_A:ASN.49-.;4GF0_A:LYS.51-.;4GF0_A:GLY.52-.;4GF0_A:ARG.53-.;4GF0_A:VAL.54-.;4GF0_A:PRO.55-.;4GF0_A:ALA.56-.;4GF0_A:THR.66-.;4GF0_A:GLU.67-.;4GF0_A:THR.68-.;4GF0_A:GLY.69-.;4GF0_A:ALA.70-.;4GF0_A:LEU.71-.;4GF0_A:MET.99-.;4GF0_A:LEU.102-.;4GF0_A:ALA.103-.;4GF0_A:SER.104-.;4GF0_A:HIS.107-.;4GF0_A:VAL.108-.;4GF0_A:HIS.110-.;4GF0_A:ALA.111-.;4GF0_A:MET.114-.;4GF0_A:ARG.115-.;4GF0_A:SER.117-.;4GF0_A:ARG.118-.;4GF0_A:TYR.165-.;4GF0_A:VAL.168-.;4GF0_A:TRP.172-.;4GF0_B:SER.97-.;4GF0_B:TYR.100-.;4GF0_B:TYR.101-.;4GF0_B:LEU.102-.;4GF0_B:ALA.103-.;4GF0_B:SER.104-.;4GF0_B:THR.105-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 17.62;18.42;20.22;14.13;17.94;17.64;13.14;16.92;15.45;16.71;17.77;19.24;17.38;18.11;22.17;16.98;15.92;25.11;22.91;22.34 17.6200008392334;18.420000076293945;20.220001220703125;14.130000114440918;17.940000534057617;17.64000129699707;13.140000343322754;16.920000076293945;15.449999809265137;16.71000099182129;17.770000457763672;19.240001678466797;17.3799991607666;18.110000610351562;22.170000076293945;16.979999542236328;15.920000076293945;25.110000610351562;22.90999984741211;22.34000015258789 14.75;14.75;14.569999694824219;14.489999771118164;14.264999866485596;15.579999923706055;16.25;16.954999923706055;18.09000015258789;17.200000762939453;17.940000534057617;18.09000015258789;17.369999885559082;17.70500087738037;17.520000457763672;20.085000038146973;20.449999809265137;21.18000030517578;20.989999771118164;22.559999465942383 False 20.0 20.0 0.0 0.2855863571166992 0.5883922576904297 1.75 0.1934 0.1647 1.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.85 3.05 3333.0 1.0200816974365767 23.0207609072278 20.530000686645508 1.75 1.75 1.000 4GF0 True 0.0286999999999999 False True 4GF0_GSH_D 4gf0 2012-08-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.75 4gf0__1__1.A_1.B__1.D 4gf0 1 artifact 26 19 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.D A 3 4gf0__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 39.982350000000004;24.49675;22.944450000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 19 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_165_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_165_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_115_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_115_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.G;1.F B;A 4;4 1.A_53_52;1.A_115_114;1.A_54_53;1.A_118_117;1.A_40_39;1.A_165_164;1.A_68_67;1.A_67_66;1.B_104_81 1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_35_34;1.A_40_39;1.A_41_40;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_103_102;1.A_107_106;1.A_110_109;1.A_115_114;1.A_118_117;1.A_165_164;1.A_172_171;1.B_100_77;1.B_101_78;1.B_104_81;1.B_105_82 15.0 2.19 18.0 1.62 23.0 ['C3,CA3,N3,C2'] ['843'] ['49.89'] ['22.01'] ['0.02'] ['4.15'] ['140.97'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.80', '-2.84', '5.75'] ['1.46', '1.50', '1.46'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '1637', '34', '303'] ['113.84', '116.54', '122.99', '114.19', '112.74'] ['2.33', '2.02', '2.15', '1.12', '3.47'] ['2.43', '0.07', '0.01', '1.29', '0.01'] ['-2.80', '2.19', '-2.20', '-3.91', '2.06'] ['107.31', '120.96', '118.26', '109.80', '119.91'] Pass GSH -313633 18 4GF0__E__GSH 0.848 0.187 31.84 0.79 20.0 1.0 B 301.0 E 3.0 . True 0.068;0.118;0.08;0.119;0.148;0.135;0.097;0.114;0.063;0.075;0.048;0.063;0.112;0.064;0.064;0.087;0.163;0.231;0.148;0.058;0.054;0.062;0.106;0.117;0.107;0.1;0.072;0.109;0.193;0.156;0.162;0.102;0.118;0.074;0.082;0.102;0.148;0.081;0.094;0.129;0.127;0.082 -0.542;0.794;-0.236;0.568;1.32;0.746;0.113;0.664;-0.626;-0.376;-0.811;-0.626;0.396;-0.619;-0.783;-0.183;1.802;1.917;1.41;-0.722;-0.797;-0.648;-0.314;0.548;0.342;0.239;-0.662;0.281;2.505;1.5;1.265;0.112;0.627;-0.41;-0.167;0.131;0.536;-0.292;-0.363;1.092;0.862;-0.123 0.979;0.972;0.983;0.985;0.987;0.949;0.974;0.966;0.984;0.964;0.975;0.959;0.956;0.988;0.981;0.973;0.936;0.833;0.935;0.959;0.977;0.982;0.968;0.965;0.97;0.97;0.975;0.984;0.98;0.972;0.97;0.973;0.97;0.968;0.975;0.907;0.921;0.956;0.95;0.971;0.97;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.45;11.21;11.75;13.87;14.33;22.39;9.96;12.94;15.23;13.68;12.46;11.78;11.52;11.48;9.96;13.24;14.43;12.12;10.45;13.14;12.82;14.17;11.82;16.61;18.23;20.85;19.38;18.99;20.1;21.67;12.56;14.43;14.37;15.9;11.8;11.39;13.97;15.95;12.6;11.92;14.7;15.33;9.89;12.91;13.8;14.27;15.33;15.1;20.48;15.14;14.42;15.38;16.47;15.62;17.56;17.97;19.51;22.99;27.26;29.71;22.62;27.66;25.92;22.93;29.16;25.11;29.41;25.95;29.19;28.92;27.52;27.28;30.55;32.09;27.8;29.98;29.65;29.68;27.99;33.57;32.03;30.47;35.81;41.96;51.58;28.89;23.99;20.81;22.38;24.39;25.06;23.68;20.65;19.33;17.11;17.77;20.45;21.13;21.94;24.65;18.65;24.16;21.38;20.19;25.28;27.04;18.31;17.23;17.74;18.5;19.14;25.36;20.68;14.9;14.3;15.37;17.34;16.58;14.59;17.55;34.27;37.94;41.86;37.05;34.94;35.49;37.47;38.08;37.04;36.44;43.24;39.07;45.71;48.0;52.14;53.96;48.45;56.46;38.69;33.4;28.03;30.56;30.18;36.81;30.86;22.82;20.16;22.88;26.81;20.02;21.5;20.72;21.86;24.62;20.88;22.18;27.25;19.37;22.11;20.27;19.53;23.58;25.23;27.16;16.98;13.8;16.06;16.78;15.05;19.35;27.14;26.86;27.86;15.54;12.27;12.87;14.11;12.23;16.21;12.97;13.91;12.92;14.14;13.25;12.94;12.3;14.96;12.76;12.39;11.9;12.08;12.47;13.53;13.73;16.22;14.76;18.56;10.45;10.38;12.01;10.69;9.08;9.04;13.68;18.09;11.16;11.03;15.2;14.41;11.23;13.22;14.98;13.6;12.62;15.73;17.01;16.65;13.4;13.46;14.46;16.87;16.9;16.2;19.51;12.82;14.5;16.26;16.4;18.14;19.89;22.56;28.19;24.96;25.04;16.36;18.15;16.34;15.82;18.71;19.04;16.23;15.29;17.09;17.0;16.77;16.39;18.34;20.88;15.98;24.18;24.13;18.56;19.26;19.33;16.89;19.88;22.3;19.98;22.97;22.21;23.03;27.14;31.4;35.12;20.15;20.2;20.47;21.85;24.43;27.22;39.22;50.07;55.07;54.72;58.4;22.02;29.2;24.27;27.43;31.32;31.07;23.83;25.4;30.31;29.12;22.89;25.57;26.85;26.99;33.48;32.59;34.72;11.5;11.67;17.98;13.03;9.63;11.68;15.6;10.3;15.99;13.33;16.46;15.35;15.5;18.08;17.49;18.53;17.78;21.15;17.68;20.71;20.89;22.66;27.68;21.3;21.68;33.43;20.77;37.97;33.99;22.68;32.01;26.68;28.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;13;13;9;6;7;8;12;8;8;5;8;9;7;8;8;8;12;8;8;6;8;10;8;5;6;9;9;9;6;7;11;8;11;6;9;12;7;12;13;8;15 6;12;12;8;5;6;7;11;7;7;4;7;8;6;7;7;7;11;7;7;5;7;9;7;4;5;8;8;8;5;6;10;7;10;5;8;11;6;11;12;7;14 6;12;12;8;5;6;7;11;7;7;4;7;8;6;7;7;7;11;7;7;5;7;9;7;4;5;8;8;8;5;6;10;7;10;5;8;11;6;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GF0_A:SER.97-.;4GF0_A:TYR.100-.;4GF0_A:TYR.101-.;4GF0_A:LEU.102-.;4GF0_A:ALA.103-.;4GF0_A:SER.104-.;4GF0_A:THR.105-.;4GF0_B:PHE.8-.;4GF0_B:THR.9-.;4GF0_B:PRO.10-.;4GF0_B:GLY.11-.;4GF0_B:THR.12-.;4GF0_B:ILE.13-.;4GF0_B:SER.14-.;4GF0_B:VAL.15-.;4GF0_B:VAL.17-.;4GF0_B:VAL.33-.;4GF0_B:ARG.53-.;4GF0_B:VAL.54-.;4GF0_B:PRO.55-.;4GF0_B:ALA.56-.;4GF0_B:THR.66-.;4GF0_B:GLU.67-.;4GF0_B:THR.68-.;4GF0_B:GLY.69-.;4GF0_B:ALA.70-.;4GF0_B:LEU.71-.;4GF0_B:MET.99-.;4GF0_B:LEU.102-.;4GF0_B:ALA.103-.;4GF0_B:SER.104-.;4GF0_B:HIS.107-.;4GF0_B:VAL.108-.;4GF0_B:HIS.110-.;4GF0_B:ALA.111-.;4GF0_B:MET.114-.;4GF0_B:ARG.115-.;4GF0_B:SER.117-.;4GF0_B:ARG.118-.;4GF0_B:TYR.165-.;4GF0_B:VAL.168-.;4GF0_B:TRP.172-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 20.0 False 25.87;26.63;27.97;15.57;30.75;18.31;24.7;29.45;29.15;30.46;35.03;34.46;28.54;36.5;28.53;38.92;42.79;43.24;44.98;45.02 25.869998931884766;26.630001068115234;27.969999313354492;15.569999694824219;30.75;18.309999465942383;24.700000762939453;29.44999885559082;29.149999618530273;30.459999084472656;35.029998779296875;34.46000289916992;28.540000915527344;36.5;28.530000686645508;38.92000198364258;42.790000915527344;43.2400016784668;44.980003356933594;45.02000045776367 17.559999465942383;20.464999198913574;20.15999984741211;21.130001068115234;18.14000129699707;22.559999465942383;26.809999465942383;27.180001258850098;28.110000610351562;28.110000610351562;29.149999618530273;30.554999351501465;30.459999084472656;29.149999618530273;27.250000953674316;33.480003356933594;34.59000205993652;34.80500030517578;33.480003356933594;36.5 False 20.0 20.0 0.0 0.236701488494873 0.5883922576904297 1.75 0.1934 0.1647 1.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.85 3.05 3333.0 1.0200816974365767 23.0207609072278 20.530000686645508 1.75 1.75 1.000 4GF0 True 0.0286999999999999 False False 4GF0_GSH_E 4gf0 2012-08-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.75 4gf0__1__1.A_1.B__1.E 4gf0 1 artifact 22 16 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.E B 3 4gf0__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 21.7992;31.094100000000005;31.27185 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 16 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_53_type:hydrophobic_contacts;1.B_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_165_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_165_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_107_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_115_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__A3STM0 1.G B 4 1.B_118_95;1.B_54_31;1.B_68_45;1.B_67_44;1.B_165_142;1.B_107_84;1.B_53_30;1.B_69_46;1.B_115_92;1.A_104_103 1.A_100_99;1.A_101_100;1.A_104_103;1.A_105_104;1.B_9_5;1.B_11_7;1.B_12_8;1.B_13_9;1.B_14_10;1.B_53_30;1.B_54_31;1.B_55_32;1.B_66_43;1.B_67_44;1.B_68_45;1.B_69_46;1.B_103_80;1.B_107_84;1.B_115_92;1.B_118_95;1.B_165_142;1.B_172_149 15.0 2.18 18.0 1.69 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['97.55', '105.28'] ['41.19', '38.65'] ['0.91', '0.64'] ['1.82', '3.84'] ['136.07', '-44.11'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.78', '-2.86', '5.63'] ['1.46', '1.49', '1.45'] ['O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '29', '34', '303'] ['124.09', '113.84', '114.19', '112.74'] ['2.27', '2.33', '1.12', '3.47'] ['0.00', '3.66', '1.57', '0.21'] ['-2.13', '-3.33', '-4.15', '2.19'] ['119.26', '106.08', '109.52', '120.33'] Fail GSH -322788 273 4JBB__B__GSH 0.963 0.086 24.45 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.043;0.049;0.054;0.059;0.105;0.099;0.077;0.099;0.079;0.047;0.06;0.057;0.101;0.07;0.12;0.097;0.086;0.072;0.086;0.104;0.101;0.117;0.101;0.1;0.114;0.132;0.153;0.156;0.149;0.084;0.051;0.075;0.071;0.05;0.075 -0.904;-0.854;-0.867;-0.582;0.415;0.566;-0.27;0.221;-0.21;-1.171;-0.87;-0.518;0.412;-0.638;0.227;0.33;-0.004;-0.509;-0.04;-0.215;0.261;0.582;0.458;0.367;0.158;1.218;1.931;0.849;1.225;-0.396;-0.779;-0.395;-0.621;nan;nan 0.984;0.976;0.975;0.971;0.979;0.97;0.974;0.978;0.963;0.976;0.962;0.966;0.963;0.967;0.975;0.965;0.98;0.957;0.988;0.963;0.982;0.972;0.982;0.966;0.978;0.979;0.977;0.985;0.97;0.962;0.973;0.98;0.97;0.982;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6 24.54;24.0;23.1;25.48;23.9;23.57;22.82;23.24;23.89;23.85;23.12;23.08;23.65;25.54;21.23;20.98;20.36;21.27;22.17;23.41;24.63;26.09;25.99;28.23;27.98;19.05;18.75;19.14;20.18;21.05;20.99;18.33;18.31;17.62;18.52;18.62;18.8;18.8;18.07;17.66;18.68;19.42;18.04;18.09;20.42;19.59;20.99;18.78;19.97;22.08;17.82;18.61;18.19;19.06;19.39;21.46;19.58;18.6;18.86;19.29;19.25;19.55;21.63;18.76;18.66;20.13;20.92;18.83;20.72;19.73;30.26;29.07;28.12;28.24;31.13;34.72;32.43;26.84;26.33;29.36;30.87;26.89;30.07;30.0;31.85;37.01;36.17;34.71;36.45;25.81;22.61;23.39;24.28;21.82;21.52;23.02;23.73;24.69;23.46;25.39;26.33;28.97;30.86;29.33;31.15;32.15;34.55;23.09;21.96;23.02;23.48;22.99;22.99;23.82;21.31;20.36;22.22;21.18;21.51;21.13;20.29;21.15;21.86;24.75;24.14;18.84;20.09;20.89;21.31;20.78;20.04;19.61;23.1;23.23;22.08;23.94;24.97;24.99;24.52;31.2;20.73;19.97;18.67;20.07;21.05;22.2;19.76;18.47;18.26;19.02;19.29;20.23;21.17;22.33;23.07;17.33;17.4;18.89;19.73;18.74;18.89;18.19;19.02;18.82;20.6;19.18;19.76;18.95;19.8;19.65;20.03;20.4;18.94;19.3;19.85;21.94;19.45;20.15;21.04;21.68;17.74;17.46;17.37;17.84;18.05;18.64;20.18;22.05;20.9;17.14;16.77;16.05;16.95;17.79;17.28;17.76;16.82;18.72;18.13;18.65;20.55;20.43;17.81;17.75;18.31;18.93;17.2;17.17;18.26;18.2;17.45;19.16;19.74;17.81;18.08;18.48;21.5;18.85;19.45;19.18;20.18;20.62;23.05;20.36;20.61;21.82;22.25;21.65;21.62;24.75;19.52;19.65;20.15;22.28;21.39;22.78;23.48;18.45;18.33;17.32;17.4;18.15;20.76;21.34;21.3;18.6;18.99;18.71;20.97;18.05;19.07;18.73;18.83;18.01;19.49;19.75;26.64;26.26;24.18;26.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;A;B;.;A;B;A;B;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;12;7;8;13;8;7;8;8;9;5;8;12;12;8;8;9;7;10;7;7;6;9;10;6;9;12;7;12;8;9;12;3;1 6;8;11;6;7;12;7;6;7;7;8;4;7;11;11;7;7;8;6;9;6;6;5;8;9;5;8;11;6;11;7;8;11;3;1 6;8;11;6;7;12;7;6;7;7;8;4;7;11;11;7;7;8;6;9;6;6;5;8;9;5;8;11;6;11;7;8;11;3;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JBB_A:SER.32-.;4JBB_A:ASP.33-.;4JBB_A:PHE.37-.;4JBB_A:SER.38-.;4JBB_A:PRO.39-.;4JBB_A:TYR.40-.;4JBB_A:VAL.41-.;4JBB_A:SER.43-.;4JBB_A:VAL.44-.;4JBB_A:VAL.60-.;4JBB_A:LEU.62-.;4JBB_A:GLY.65-.;4JBB_A:THR.78-.;4JBB_A:ARG.79-.;4JBB_A:ARG.80-.;4JBB_A:VAL.81-.;4JBB_A:PRO.82-.;4JBB_A:LEU.83-.;4JBB_A:SER.92-.;4JBB_A:GLU.93-.;4JBB_A:SER.94-.;4JBB_A:SER.95-.;4JBB_A:ALA.96-.;4JBB_A:ILE.97-.;4JBB_A:GLN.128-.;4JBB_A:ALA.129-.;4JBB_A:LEU.131-.;4JBB_A:ARG.132-.;4JBB_A:SER.133-.;4JBB_A:ARG.139-.;4JBB_A:THR.144-.;4JBB_A:ASP.192-.;4JBB_A:ARG.199-.;4JBB_C:FMT..-.;4JBB_D:CL..-. 1.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.39;24.62;19.19;19.82;20.34;20.86;20.47;22.59;24.19;21.69;22.47;23.83;22.96;24.01;28.69;25.17;28.01;32.47;30.41;34.8 22.389999389648438;24.6200008392334;19.190000534057617;19.81999969482422;20.34000015258789;20.85999870300293;20.469999313354492;22.59000015258789;24.190000534057617;21.690000534057617;22.469999313354492;23.829999923706055;22.959999084472656;24.010000228881836;28.690000534057617;25.170000076293945;28.010000228881836;32.470001220703125;30.40999984741211;34.79999923706055 19.81999969482422;20.315000534057617;20.05500030517578;20.190000534057617;19.760000228881836;20.989999771118164;21.149999618530273;21.520000457763672;22.289999961853027;22.079999923706055;22.81999969482422;23.469999313354492;23.479999542236328;22.800000190734863;21.774999618530273;24.450000762939453;25.039999961853027;25.210000038146973;25.31999969482422;24.760000228881836 False 20.0 20.0 0.0 0.1857538223266601 0.3439233303070068 1.48 0.1308 0.1083 2.54 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 0.96 2089.0 1.038517985764061 30.68365622727431 25.789999961853027 1.48 1.48 2.400 4JBB True 0.0225 False True 4JBB_GSH_B 4jbb 2013-02-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.48 4jbb__1__1.A_2.A__1.B 4jbb 1 artifact 21 14 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.B A 2 4jbb__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 44.48004999999999;22.306549999999994;19.22665 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 14 1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrophobic_contacts;1.A_95_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_80_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_80_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_80_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_132_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_133_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_133_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_166_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.E;2.E A;A 5;5 1.A_95_70;1.A_94_69;1.A_40_15;1.A_67_42;1.A_80_55;1.A_132_107;1.A_93_68;1.A_81_56;2.A_166_141;2.A_133_108 1.A_33_8;1.A_38_13;1.A_39_14;1.A_40_15;1.A_62_37;1.A_67_42;1.A_68_43;1.A_79_54;1.A_80_55;1.A_81_56;1.A_82_57;1.A_92_67;1.A_93_68;1.A_94_69;1.A_95_70;1.A_132_107;2.A_129_104;2.A_130_105;2.A_133_108;2.A_134_109;2.A_166_141 15.0 1.24 18.0 1.27 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.39', '-2.61'] ['1.29', '1.22'] ['CB1,CA1,C1', 'O32,C3,CA3'] ['93', '303'] ['110.30', '112.74'] ['2.38', '3.47'] ['4.37', '0.01'] ['4.19', '2.06'] ['120.27', '119.91'] Pass GSH -322790 275 4JBB__B__GSH 0.963 0.086 24.45 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.043;0.049;0.054;0.059;0.105;0.099;0.077;0.099;0.079;0.047;0.06;0.057;0.101;0.07;0.12;0.097;0.086;0.072;0.086;0.104;0.101;0.117;0.101;0.1;0.114;0.132;0.153;0.156;0.149;0.084;0.051;0.075;0.071;0.05;0.075 -0.904;-0.854;-0.867;-0.582;0.415;0.566;-0.27;0.221;-0.21;-1.171;-0.87;-0.518;0.412;-0.638;0.227;0.33;-0.004;-0.509;-0.04;-0.215;0.261;0.582;0.458;0.367;0.158;1.218;1.931;0.849;1.225;-0.396;-0.779;-0.395;-0.621;nan;nan 0.984;0.976;0.975;0.971;0.979;0.97;0.974;0.978;0.963;0.976;0.962;0.966;0.963;0.967;0.975;0.965;0.98;0.957;0.988;0.963;0.982;0.972;0.982;0.966;0.978;0.979;0.977;0.985;0.97;0.962;0.973;0.98;0.97;0.982;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6 24.54;24.0;23.1;25.48;23.9;23.57;22.82;23.24;23.89;23.85;23.12;23.08;23.65;25.54;21.23;20.98;20.36;21.27;22.17;23.41;24.63;26.09;25.99;28.23;27.98;19.05;18.75;19.14;20.18;21.05;20.99;18.33;18.31;17.62;18.52;18.62;18.8;18.8;18.07;17.66;18.68;19.42;18.04;18.09;20.42;19.59;20.99;18.78;19.97;22.08;17.82;18.61;18.19;19.06;19.39;21.46;19.58;18.6;18.86;19.29;19.25;19.55;21.63;18.76;18.66;20.13;20.92;18.83;20.72;19.73;30.26;29.07;28.12;28.24;31.13;34.72;32.43;26.84;26.33;29.36;30.87;26.89;30.07;30.0;31.85;37.01;36.17;34.71;36.45;25.81;22.61;23.39;24.28;21.82;21.52;23.02;23.73;24.69;23.46;25.39;26.33;28.97;30.86;29.33;31.15;32.15;34.55;23.09;21.96;23.02;23.48;22.99;22.99;23.82;21.31;20.36;22.22;21.18;21.51;21.13;20.29;21.15;21.86;24.75;24.14;18.84;20.09;20.89;21.31;20.78;20.04;19.61;23.1;23.23;22.08;23.94;24.97;24.99;24.52;31.2;20.73;19.97;18.67;20.07;21.05;22.2;19.76;18.47;18.26;19.02;19.29;20.23;21.17;22.33;23.07;17.33;17.4;18.89;19.73;18.74;18.89;18.19;19.02;18.82;20.6;19.18;19.76;18.95;19.8;19.65;20.03;20.4;18.94;19.3;19.85;21.94;19.45;20.15;21.04;21.68;17.74;17.46;17.37;17.84;18.05;18.64;20.18;22.05;20.9;17.14;16.77;16.05;16.95;17.79;17.28;17.76;16.82;18.72;18.13;18.65;20.55;20.43;17.81;17.75;18.31;18.93;17.2;17.17;18.26;18.2;17.45;19.16;19.74;17.81;18.08;18.48;21.5;18.85;19.45;19.18;20.18;20.62;23.05;20.36;20.61;21.82;22.25;21.65;21.62;24.75;19.52;19.65;20.15;22.28;21.39;22.78;23.48;18.45;18.33;17.32;17.4;18.15;20.76;21.34;21.3;18.6;18.99;18.71;20.97;18.05;19.07;18.73;18.83;18.01;19.49;19.75;26.64;26.26;24.18;26.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;A;B;.;A;B;A;B;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;12;7;8;13;8;7;8;8;9;5;8;12;12;8;8;9;7;10;7;7;6;9;10;6;9;12;7;12;8;9;12;3;1 6;8;11;6;7;12;7;6;7;7;8;4;7;11;11;7;7;8;6;9;6;6;5;8;9;5;8;11;6;11;7;8;11;3;1 6;8;11;6;7;12;7;6;7;7;8;4;7;11;11;7;7;8;6;9;6;6;5;8;9;5;8;11;6;11;7;8;11;3;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JBB_A:SER.32-.;4JBB_A:ASP.33-.;4JBB_A:PHE.37-.;4JBB_A:SER.38-.;4JBB_A:PRO.39-.;4JBB_A:TYR.40-.;4JBB_A:VAL.41-.;4JBB_A:SER.43-.;4JBB_A:VAL.44-.;4JBB_A:VAL.60-.;4JBB_A:LEU.62-.;4JBB_A:GLY.65-.;4JBB_A:THR.78-.;4JBB_A:ARG.79-.;4JBB_A:ARG.80-.;4JBB_A:VAL.81-.;4JBB_A:PRO.82-.;4JBB_A:LEU.83-.;4JBB_A:SER.92-.;4JBB_A:GLU.93-.;4JBB_A:SER.94-.;4JBB_A:SER.95-.;4JBB_A:ALA.96-.;4JBB_A:ILE.97-.;4JBB_A:GLN.128-.;4JBB_A:ALA.129-.;4JBB_A:LEU.131-.;4JBB_A:ARG.132-.;4JBB_A:SER.133-.;4JBB_A:ARG.139-.;4JBB_A:THR.144-.;4JBB_A:ASP.192-.;4JBB_A:ARG.199-.;4JBB_C:FMT..-.;4JBB_D:CL..-. 1.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.39;24.62;19.19;19.82;20.34;20.86;20.47;22.59;24.19;21.69;22.47;23.83;22.96;24.01;28.69;25.17;28.01;32.47;30.41;34.8 22.389999389648438;24.6200008392334;19.190000534057617;19.81999969482422;20.34000015258789;20.85999870300293;20.469999313354492;22.59000015258789;24.190000534057617;21.690000534057617;22.469999313354492;23.829999923706055;22.959999084472656;24.010000228881836;28.690000534057617;25.170000076293945;28.010000228881836;32.470001220703125;30.40999984741211;34.79999923706055 19.81999969482422;20.315000534057617;20.05500030517578;20.190000534057617;19.760000228881836;20.989999771118164;21.149999618530273;21.520000457763672;22.289999961853027;22.079999923706055;22.81999969482422;23.469999313354492;23.479999542236328;22.800000190734863;21.774999618530273;24.450000762939453;25.039999961853027;25.210000038146973;25.31999969482422;24.760000228881836 False 20.0 20.0 0.0 0.1857538223266601 0.3439233303070068 1.48 0.1308 0.1083 2.54 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 0.96 2089.0 1.038517985764061 30.68365622727431 25.789999961853027 1.48 1.48 2.400 4JBB True 0.0225 False True 4JBB_GSH_B 4jbb 2013-02-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.48 4jbb__1__1.A_2.A__2.B 4jbb 1 artifact 21 15 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 2.B A 2 4jbb__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 60.287450000000014;31.432949999999995;13.289350000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 15 1.A_133_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_133_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_166_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_40_type:hydrophobic_contacts;2.A_40_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_93_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_95_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_80_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;2.A_80_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_132_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.A;2.A A;A 1;1 234;234 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14834,Pfam__PF13409,UniProt__A6TBY7 1.E;2.E A;A 5;5 2.A_67_42;2.A_80_55;2.A_132_107;2.A_81_56;2.A_95_70;2.A_93_68;2.A_94_69;2.A_40_15;1.A_133_108;1.A_166_141 1.A_129_104;1.A_130_105;1.A_133_108;1.A_134_109;1.A_166_141;2.A_33_8;2.A_38_13;2.A_39_14;2.A_40_15;2.A_62_37;2.A_67_42;2.A_68_43;2.A_79_54;2.A_80_55;2.A_81_56;2.A_82_57;2.A_92_67;2.A_93_68;2.A_94_69;2.A_95_70;2.A_132_107 15.0 1.24 18.0 1.27 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.39', '-2.61'] ['1.29', '1.22'] ['CB1,CA1,C1', 'O32,C3,CA3'] ['93', '303'] ['110.30', '112.74'] ['2.38', '3.47'] ['4.37', '0.01'] ['4.19', '2.06'] ['120.27', '119.91'] Pass GSH -328404 6 8CZK__G__GSH 0.941 0.184 41.79 1.0 20.0 1.0 C 501.0 G 4.0 . True 0.12;0.107;0.103;0.109;0.098;0.081;0.104;0.145;0.094;0.108;0.093;0.098;0.104;0.107;0.107;0.141;0.091;0.078;0.085;0.078;0.077;0.226;0.102;0.085;0.125;0.103;0.079;0.087;0.082;0.092;0.086;0.171;0.294;0.278;0.254;0.199;0.296;0.339;0.073 -0.18;0.094;-0.049;-0.072;-0.081;-0.504;-0.024;0.734;-0.407;-0.004;-0.293;-0.043;0.294;-0.047;-0.116;-0.074;-0.198;-0.43;-0.183;-0.556;-0.448;1.461;-0.068;-0.38;0.097;-0.049;-0.493;-0.396;-0.536;-0.696;-0.288;0.362;3.427;4.012;3.172;nan;2.185;5.415;nan 0.931;0.97;0.973;0.94;0.982;0.984;0.96;0.96;0.974;0.948;0.974;0.966;0.984;0.961;0.964;0.941;0.973;0.983;0.979;0.979;0.969;0.884;0.95;0.966;0.916;0.968;0.979;0.971;0.968;0.955;0.969;0.899;0.7;0.458;0.86;0.875;0.685;0.574;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.93;42.33;39.31;39.18;41.28;41.83;42.03;43.82;44.74;42.07;42.47;21.78;21.5;20.22;19.85;21.8;23.32;22.43;25.14;23.51;26.14;26.04;26.3;20.3;20.87;20.85;21.8;21.63;21.89;22.98;23.5;25.27;24.42;24.99;26.01;29.41;30.4;29.97;21.16;21.84;22.21;22.24;21.99;21.9;22.58;22.22;22.03;24.62;25.32;26.6;27.1;27.73;26.59;28.08;27.84;29.27;27.25;28.46;28.73;28.24;37.92;38.22;35.67;36.13;39.91;43.35;45.38;44.99;32.49;30.37;29.98;30.55;29.48;30.04;29.66;30.35;28.01;27.81;25.94;26.02;27.84;25.53;27.67;25.6;24.4;24.27;21.98;24.98;25.37;25.79;25.02;25.52;24.43;22.97;21.95;22.43;23.16;21.67;21.4;21.42;21.72;21.74;22.04;20.89;21.88;21.83;22.5;21.2;22.58;22.95;21.81;22.93;24.84;23.99;24.78;25.26;26.84;24.4;23.83;24.61;24.46;25.85;26.26;33.48;32.88;34.68;32.33;31.27;30.61;29.01;31.63;37.27;35.93;34.31;34.65;37.99;41.46;44.83;43.33;46.76;31.99;30.82;29.89;27.94;22.95;21.55;20.86;20.28;19.74;21.27;20.76;21.24;21.67;22.83;23.4;25.01;26.22;25.22;24.37;24.47;23.07;23.44;22.92;22.71;26.14;26.09;26.55;27.89;40.8;43.99;41.58;38.75;49.01;57.84;61.28;64.28;65.04;65.35;63.19;40.65;38.74;35.45;33.75;41.01;40.96;41.4;34.35;33.03;32.03;29.99;33.36;33.05;33.62;29.69;31.68;31.69;28.79;34.55;37.62;41.27;37.28;27.57;27.36;26.46;25.19;27.8;29.57;27.4;24.29;23.78;22.32;21.33;24.14;25.74;26.33;21.22;20.79;20.02;19.97;20.36;21.29;21.18;21.65;22.99;21.63;22.31;22.3;21.7;22.3;21.87;21.36;21.92;21.94;23.84;24.25;24.91;24.5;24.56;28.01;27.16;28.69;23.45;23.94;24.44;22.12;32.5;33.92;33.17;33.6;36.29;40.77;44.53;48.56;53.94;70.26;69.57;69.1;68.42;69.91;65.82;61.11;54.0;64.83;67.65;67.21;67.64;66.76;66.29;66.44;56.34;54.41;52.12;47.19;52.85;53.66;53.76;52.05;51.24;55.21;49.86;51.54;56.07;54.8;66.92;76.61;76.13;77.47;77.29;82.68;87.24;85.86;89.67;78.14;77.84;71.26;68.55;79.45;84.1;87.03;86.03;91.78;90.68;94.2;96.92;28.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;6;11;8;9;9;8;11;15;7;11;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;10;5;12;9;7;10;13;1 11;12;7;8;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;9;4;11;8;6;9;12;1 11;12;7;8;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;9;4;11;8;6;9;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;L;P;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8CZK_A:ARG.24-.;8CZK_A:TYR.82-.;8CZK_A:THR.83-.;8CZK_A:LEU.172-.;8CZK_A:ALA.238-.;8CZK_A:HIS.239-.;8CZK_A:PRO.283-.;8CZK_A:LEU.291-.;8CZK_A:LEU.292-.;8CZK_A:VAL.293-.;8CZK_A:HIS.294-.;8CZK_A:TRP.295-.;8CZK_A:CYS.296-.;8CZK_A:HIS.297-.;8CZK_A:LEU.335-.;8CZK_A:LYS.337-.;8CZK_A:GLY.338-.;8CZK_A:GLY.340-.;8CZK_A:CYS.342-.;8CZK_A:HIS.343-.;8CZK_A:GLY.344-.;8CZK_A:ARG.384-.;8CZK_A:THR.385-.;8CZK_A:PRO.386-.;8CZK_A:ASP.387-.;8CZK_A:THR.388-.;8CZK_A:PRO.389-.;8CZK_A:SER.391-.;8CZK_A:PHE.393-.;8CZK_A:GLU.394-.;8CZK_A:GLY.395-.;8CZK_B:LYS.216-.;8CZK_C:GLY.1-.;8CZK_C:PHE.2-.;8CZK_C:LEU.3-.;8CZK_C:DBU.4-.;8CZK_C:GLU.5-.;8CZK_C:TYR.6-.;8CZK_E:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False G . 4.0 20.0 20.0 0.0 False 35.28;37.65;35.37;35.63;35.56;37.94;38.16;40.81;41.69;38.42;41.9;44.54;44.28;36.96;35.77;47.45;49.75;52.08;50.69;55.92 35.28000259399414;37.64999771118164;35.369998931884766;35.62999725341797;35.560001373291016;37.94000244140625;38.15999984741211;40.80999755859375;41.689998626708984;38.42000198364258;41.900001525878906;44.540000915527344;44.28000259399414;36.96000289916992;35.77000045776367;47.45000076293945;49.75;52.08000183105469;50.689998626708984;55.92000198364258 37.45000076293945;35.505001068115234;33.03999900817871;30.980000495910645;33.204999923706055;37.64999771118164;43.80500030517578;38.07500076293945;37.27000045776367;41.689998626708984;35.69999885559082;35.69999885559082;30.040000915527344;35.369998931884766;28.619999885559082;41.689998626708984;42.470001220703125;41.82999801635742;38.290000915527344;43.32999801635742 False 20.0 20.0 0.0 0.2448608875274658 0.7682657241821289 1.91 0.21 0.18 2.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 1.73 7116.0 1.2849859579011362 31.35675309340725 28.309999465942383 1.91 1.91 2.1 8CZK True 0.03 False False 8CZK_GSH_G 8czk 2022-05-24 dimeric X-RAY DIFFRACTION SIGNALING PROTEIN 7.0 1.91 8czk__1__1.A__1.C_1.E_1.G 8czk 1 holo 57 22 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A;1.C A;C 1;2 419;6 Pfam__PF05147,UniProt__O43813 1.C;1.E;1.G C;A;C 2;3;4 8czk__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 24.576550000000005;31.17215;30.94455 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True DBU:C:CB;DBU:D:CB;GSH:G:SG2;LEU:D:C;GLU:C:N;DBU:D:N;LEU:C:C;DBU:C:C;DBU:C:N;DBU:D:C;GSH:H:SG2;GLU:D:N False True True 7 22 14 1.A_337_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_387_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_387_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_394_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_294_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_384_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_343_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_5_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A;1.C A;C 1;2 419;6 Pfam__PF05147,UniProt__O43813 1.K;1.E;1.C;1.I C;A;C;A 5;3;2;5 1.A_337_317;1.A_294_274;1.A_343_323;1.A_384_364;1.A_387_367;1.A_394_374;1.A_24_4 1.A_24_4;1.A_82_62;1.A_239_219;1.A_291_271;1.A_292_272;1.A_294_274;1.A_296_276;1.A_297_277;1.A_337_317;1.A_342_322;1.A_343_323;1.A_384_364;1.A_385_365;1.A_386_366;1.A_387_367;1.A_388_368;1.A_394_374;1.C_2_1;1.C_3_2;1.C_4_3;1.C_5_4;1.C_6_5 14.0 0.7 18.0 0.79 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1'] ['55', '677', '367'] ['99.75', '107.29', '44.11'] ['43.79', '40.44', '31.94'] ['4.58', '0.26', '0.24'] ['3.64', '4.43', '3.81'] ['139.74', '-41.21', '-85.38'] ['HB23'] ['2.50'] ['0.41'] ['33'] 6.0 1.C C 2.0 6.0 6.0 Some GSH -328407 9 8CZK__H__GSH 0.955 0.133 32.24 1.0 20.0 1.0 D 501.0 H 4.0 . True 0.126;0.083;0.095;0.102;0.102;0.091;0.081;0.092;0.108;0.102;0.098;0.11;0.096;0.105;0.102;0.102;0.125;0.08;0.073;0.097;0.083;0.085;0.153;0.072;0.1;0.124;0.094;0.084;0.073;0.079;0.107;0.099;0.162;0.212;0.171;0.189;0.213;0.169;0.089 -0.087;-0.456;-0.205;-0.228;-0.021;-0.224;-0.504;-0.249;-0.094;-0.228;-0.227;0.005;-0.093;0.319;-0.135;-0.228;-0.307;-0.395;-0.52;0.118;-0.468;-0.305;0.331;-0.656;-0.099;0.081;-0.225;-0.399;-0.647;-0.606;-0.484;-0.055;1.07;2.48;1.315;nan;1.013;1.516;nan 0.938;0.968;0.984;0.973;0.963;0.966;0.973;0.974;0.957;0.943;0.958;0.981;0.972;0.979;0.975;0.946;0.92;0.976;0.984;0.981;0.978;0.969;0.881;0.948;0.963;0.936;0.968;0.972;0.981;0.973;0.966;0.991;0.857;0.613;0.913;0.846;0.79;0.781;0.996 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.76;31.97;29.53;31.02;32.28;34.0;33.63;35.21;36.03;33.6;34.47;21.77;21.71;20.61;19.51;22.35;23.73;22.43;25.46;22.57;25.17;24.07;23.72;19.67;20.65;21.1;21.86;22.12;22.43;23.28;24.27;25.12;23.62;23.68;26.07;28.6;29.51;30.06;23.88;24.67;23.11;22.99;24.32;25.78;26.64;25.75;27.47;26.1;27.48;27.13;21.36;22.13;22.94;20.87;22.29;21.87;22.42;22.53;21.63;24.82;26.99;27.01;28.58;28.74;29.03;26.63;26.87;27.66;26.58;27.14;26.45;27.51;34.43;33.33;32.63;32.09;34.43;35.54;35.28;36.75;29.39;27.59;27.29;27.24;25.76;26.65;27.23;25.57;26.33;25.77;24.8;24.38;25.17;25.98;26.51;24.57;22.84;22.44;19.44;23.48;24.55;24.27;24.06;25.38;24.24;21.53;20.8;20.83;22.91;20.53;20.21;20.61;20.49;20.45;20.89;19.85;20.48;20.14;20.47;20.73;21.74;21.92;21.07;22.21;23.56;22.26;23.0;23.03;24.52;22.59;23.49;22.85;23.58;24.73;24.61;28.64;28.6;30.4;28.66;26.8;26.12;24.22;25.48;30.77;30.9;30.31;31.7;32.72;35.85;39.5;37.58;37.79;27.86;26.87;25.76;24.33;20.39;20.69;20.21;19.48;19.39;20.46;19.98;19.93;20.57;23.14;21.31;21.99;22.5;22.74;20.99;21.1;20.2;20.0;20.05;20.46;23.26;24.14;24.79;24.7;35.0;38.12;36.69;35.01;41.55;46.11;49.96;53.35;52.34;51.78;48.56;35.22;35.34;33.77;32.74;37.37;40.35;38.33;31.08;30.5;29.03;29.1;29.55;30.67;30.69;27.32;28.31;28.53;27.75;30.86;33.6;35.35;34.16;26.81;25.18;24.8;22.52;25.14;25.24;26.0;23.15;23.3;21.42;21.48;23.0;24.93;25.01;22.02;21.58;21.92;22.23;21.23;22.31;21.02;21.63;21.68;21.71;20.96;21.94;21.6;21.91;22.36;22.19;21.74;21.29;21.93;21.95;22.96;22.4;22.92;26.49;25.46;29.1;20.78;21.5;22.01;19.91;56.51;54.52;52.59;51.4;54.95;52.11;48.81;45.84;48.49;50.96;49.7;50.22;49.33;48.58;48.87;45.35;43.83;42.87;43.2;43.24;43.89;43.71;41.38;39.79;39.38;34.77;33.63;40.77;39.4;48.46;55.44;55.34;55.49;57.25;63.27;68.04;70.1;69.85;55.06;55.54;53.95;54.36;55.29;57.47;56.2;58.46;59.55;60.2;60.52;60.79;25.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;13;6;11;8;9;9;8;11;15;7;11;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;5;12;9;7;10;13;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;4;11;8;6;9;12;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;4;11;8;6;9;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8CZK_B:ARG.24-.;8CZK_B:TYR.82-.;8CZK_B:THR.83-.;8CZK_B:LEU.172-.;8CZK_B:TYR.234-.;8CZK_B:ALA.238-.;8CZK_B:HIS.239-.;8CZK_B:PRO.283-.;8CZK_B:LEU.291-.;8CZK_B:LEU.292-.;8CZK_B:VAL.293-.;8CZK_B:HIS.294-.;8CZK_B:TRP.295-.;8CZK_B:CYS.296-.;8CZK_B:HIS.297-.;8CZK_B:LEU.335-.;8CZK_B:LYS.337-.;8CZK_B:GLY.338-.;8CZK_B:GLY.340-.;8CZK_B:CYS.342-.;8CZK_B:HIS.343-.;8CZK_B:GLY.344-.;8CZK_B:ARG.384-.;8CZK_B:THR.385-.;8CZK_B:PRO.386-.;8CZK_B:ASP.387-.;8CZK_B:THR.388-.;8CZK_B:PRO.389-.;8CZK_B:SER.391-.;8CZK_B:PHE.393-.;8CZK_B:GLU.394-.;8CZK_B:GLY.395-.;8CZK_D:GLY.1-.;8CZK_D:PHE.2-.;8CZK_D:LEU.3-.;8CZK_D:DBU.4-.;8CZK_D:GLU.5-.;8CZK_D:TYR.6-.;8CZK_F:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False H . 4.0 20.0 20.0 0.0 False 32.56;33.59;32.38;34.82;31.64;31.49;29.66;30.21;31.92;28.48;30.07;31.09;32.77;26.67;27.7;34.48;34.67;36.74;36.93;37.01 32.560001373291016;33.59000015258789;32.380001068115234;34.81999969482422;31.64000129699707;31.489999771118164;29.65999984741211;30.21000099182129;31.920000076293945;28.479999542236328;30.06999969482422;31.09000015258789;32.77000045776367;26.670000076293945;27.700000762939453;34.480003356933594;34.66999816894531;36.7400016784668;36.93000030517578;37.0099983215332 31.09000015258789;31.09000015258789;29.065000534057617;29.65999984741211;28.309999465942383;33.59000015258789;35.34000015258789;33.599998474121094;31.64000129699707;33.599998474121094;30.030000686645508;29.84500026702881;27.23000144958496;29.030000686645508;28.479999542236328;32.720001220703125;33.599998474121094;32.62999725341797;33.814998626708984;31.289999961853027 False 20.0 20.0 0.0 0.271899938583374 0.7682657241821289 1.91 0.21 0.18 2.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 1.73 7116.0 1.2849859579011362 31.35675309340725 28.309999465942383 1.91 1.91 2.1 8CZK True 0.03 False True 8CZK_GSH_H 8czk 2022-05-24 dimeric X-RAY DIFFRACTION SIGNALING PROTEIN 7.0 1.91 8czk__2__1.B__1.D_1.F_1.H 8czk 2 holo 60 22 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B;1.D B;D 1;2 419;6 Pfam__PF05147,UniProt__O43813 1.D;1.F;1.H D;B;D 2;3;4 8czk__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 52.4831;9.8213;49.80975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False DBU:C:CB;DBU:D:CB;GSH:G:SG2;LEU:D:C;GLU:C:N;DBU:D:N;LEU:C:C;DBU:C:C;DBU:C:N;DBU:D:C;GSH:H:SG2;GLU:D:N False True True 7 23 11 1.B_337_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.B_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_394_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_384_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_343_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_5_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.D_5_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B;1.D B;D 1;2 419;6 Pfam__PF05147,UniProt__O43813 1.J;1.D;1.F;1.L B;D;B;D 5;2;3;5 1.B_337_317;1.B_294_274;1.B_343_323;1.B_384_364;1.B_387_367;1.B_394_374;1.B_24_4 1.B_24_4;1.B_82_62;1.B_239_219;1.B_291_271;1.B_292_272;1.B_294_274;1.B_296_276;1.B_297_277;1.B_337_317;1.B_342_322;1.B_343_323;1.B_384_364;1.B_385_365;1.B_386_366;1.B_387_367;1.B_388_368;1.B_393_373;1.B_394_374;1.D_2_1;1.D_3_2;1.D_4_3;1.D_5_4;1.D_6_5 14.0 0.72 18.0 0.94 23.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.23'] ['2.42'] ['116.91'] ['HB23'] ['2.46'] ['0.46'] ['25'] 6.0 1.D D 2.0 6.0 6.0 Some GSH -345046 241 4RI6__C__GSH__A 0.922 0.168 26.99 0.58 20.0 1.0 A 500.0 C 2.0 . A True 0.089;0.072;0.076;0.066;0.075;0.05;0.054;0.045;0.064;0.058;0.054;0.057;0.066;0.08;0.055;0.098;0.146;0.134;0.102;0.127;0.116;0.098;0.055;0.062;0.06;0.126;0.055;0.057;0.061;0.064;0.057;0.045;0.045;0.082;0.056;0.054;0.06;0.053;0.053;0.058;0.092;0.072;0.068;0.049;0.066;0.091;0.087;0.071;0.056;0.06;0.057;0.077;0.064;0.054;0.057 0.258;-0.201;-0.225;-0.446;-0.419;-0.763;-0.707;-0.914;-0.661;-0.602;-0.915;-0.871;-0.709;-0.307;-1.021;0.201;1.364;0.249;-0.053;0.114;1.089;0.274;-0.876;-0.613;-0.455;0.368;-0.931;-0.645;-0.522;-0.549;-0.943;-0.863;-1.071;-0.007;-1.025;-0.628;-0.66;-0.603;-0.603;-0.841;0.057;-0.295;-0.402;-0.821;-0.506;0.32;-0.344;-0.595;-0.958;-0.564;-0.518;-0.49;-0.469;-0.867;-0.645 0.951;0.964;0.962;0.97;0.954;0.981;0.977;0.988;0.975;0.986;0.986;0.989;0.927;0.938;0.966;0.921;0.75;0.865;0.916;0.92;0.912;0.939;0.963;0.963;0.966;0.936;0.98;0.971;0.975;0.978;0.982;0.99;0.987;0.964;0.987;0.994;0.986;0.994;0.983;0.982;0.949;0.949;0.971;0.977;0.964;0.927;0.944;0.985;0.984;0.99;0.986;0.972;0.987;0.99;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6718181818181816;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.69;25.32;25.52;26.53;26.44;27.3;27.81;27.3;28.62;27.88;29.47;32.92;30.82;30.38;31.72;31.72;33.37;32.76;34.35;33.46;39.51;25.9;25.15;24.09;25.19;31.09;30.18;30.18;23.4;23.67;22.71;21.79;24.36;23.73;24.1;28.4;29.23;29.23;28.47;28.47;28.92;28.92;22.66;24.22;23.76;23.41;26.2;26.97;24.3;29.07;31.44;31.44;32.36;32.36;29.16;29.16;23.82;23.78;22.61;23.14;24.47;25.65;26.15;25.93;28.58;28.54;29.36;29.36;30.78;31.38;31.38;31.38;31.11;31.11;31.11;20.7;19.48;18.27;19.49;19.83;22.63;24.84;23.37;23.79;23.79;27.16;17.09;16.96;17.28;17.54;17.57;18.48;18.09;20.51;20.35;21.08;22.17;21.71;21.71;21.71;17.1;17.39;17.99;17.86;18.11;20.52;20.87;21.73;21.73;21.73;18.13;19.33;18.56;19.15;20.2;21.38;21.55;21.76;23.2;24.24;25.66;25.66;25.66;25.86;25.86;25.86;17.73;18.62;18.74;19.43;18.83;20.03;21.27;22.35;22.6;22.6;24.03;18.33;18.2;17.98;18.87;17.64;18.45;19.23;19.8;20.63;19.09;21.85;22.0;21.84;21.17;21.17;22.14;22.14;23.07;23.07;23.76;22.91;22.91;26.22;26.22;18.01;17.18;18.51;19.13;18.05;18.51;18.18;21.61;20.61;21.66;22.22;22.22;22.22;21.82;21.82;21.82;32.0;30.56;30.65;30.31;29.93;30.49;28.75;30.37;38.4;36.67;35.91;36.59;36.59;34.5;34.5;34.5;36.44;36.44;36.44;30.7;31.59;30.91;33.35;33.37;35.38;35.66;36.63;36.84;37.9;40.04;40.04;28.28;28.99;31.77;32.85;28.11;26.86;26.8;26.51;33.93;34.79;33.73;33.73;32.23;32.16;32.16;32.16;31.81;31.81;31.81;34.08;36.67;38.53;39.56;37.19;38.15;40.9;44.01;44.63;44.63;45.78;38.69;36.56;36.38;37.44;46.43;43.87;43.87;35.75;35.18;34.22;34.41;34.75;34.13;34.11;33.49;34.84;42.9;42.22;41.7;41.7;40.95;40.95;31.88;31.23;30.81;30.32;30.42;30.53;31.82;31.24;32.92;38.26;37.47;36.5;36.5;36.63;36.63;39.5;39.5;31.26;31.27;32.9;34.93;29.56;29.11;27.17;26.92;26.55;37.51;37.52;35.48;35.48;34.93;34.93;32.6;32.6;32.3;32.3;31.86;31.86;31.86;30.47;29.32;29.89;28.94;29.08;28.62;29.7;28.34;28.62;27.37;27.83;28.29;36.56;35.19;34.89;34.89;35.64;34.01;34.35;32.84;33.95;29.99;31.72;31.64;31.24;33.83;35.28;36.76;35.04;35.99;38.06;40.6;40.6;42.34;44.11;44.11;44.11;42.05;42.05;42.05;27.3;27.38;28.07;28.66;25.35;25.25;25.44;27.02;24.86;32.76;32.86;30.42;30.42;30.31;30.31;29.83;29.83;27.84;27.45;29.58;30.28;25.72;24.07;24.45;23.12;23.2;22.58;23.16;33.41;32.94;30.86;30.86;29.35;27.75;27.84;27.09;27.79;30.65;31.1;31.18;32.71;36.78;37.32;37.32;29.06;27.42;25.87;25.85;30.37;33.91;38.51;40.35;40.37;34.87;32.9;36.44;36.44;40.69;40.69;48.45;48.45;24.75;23.2;21.21;20.91;22.72;24.15;22.59;29.7;27.85;27.26;28.98;28.98;28.98;27.11;27.11;27.11;20.68;21.93;22.84;23.05;23.01;22.51;20.97;26.32;27.61;27.61;27.01;27.01;25.16;25.16;23.14;24.37;24.2;25.05;25.78;27.77;29.24;30.94;30.94;30.94;18.84;19.09;18.2;17.15;20.43;20.61;21.77;21.55;22.83;23.19;23.53;22.6;22.91;24.51;24.51;26.12;25.86;27.39;27.83;28.24;17.96;16.21;16.3;17.92;17.8;19.57;21.65;21.15;24.73;21.55;19.45;21.36;21.36;23.48;23.48;16.18;16.59;16.96;17.05;16.91;17.16;19.41;19.91;20.29;20.29;20.59;16.7;15.69;16.52;16.97;15.91;16.03;15.95;15.35;15.68;16.35;16.15;20.04;18.83;19.09;19.09;19.24;19.24;19.14;19.14;18.42;19.62;19.62;19.38;19.38;17.19;17.22;16.96;18.21;17.56;20.63;20.66;21.08;21.08;21.08;17.45;17.97;18.91;18.32;18.55;18.54;19.58;19.09;20.94;21.56;22.26;22.24;22.24;23.5;23.5;23.5;22.91;22.91;22.91;18.63;18.46;18.75;19.05;17.31;18.94;22.36;22.15;20.77;20.77;22.73;15.87;15.49;15.59;16.51;15.98;17.46;19.15;18.09;19.04;18.58;19.17;19.17;15.61;16.52;15.97;17.32;18.74;19.82;19.82;18.25;19.13;19.87;19.83;21.9;22.95;22.95;18.95;19.33;19.74;19.65;19.24;19.59;19.36;22.74;23.2;23.09;23.51;23.51;23.51;23.23;23.23;23.23;20.31;20.91;20.76;21.39;21.89;24.74;27.07;26.15;27.4;28.59;24.37;25.09;26.27;26.27;31.38;32.88;23.78;25.03;28.51;32.63;24.15;23.67;24.68;24.0;25.58;25.02;25.8;28.53;30.04;28.98;28.98;29.62;28.8;30.69;30.02;30.96;16.58;16.76;16.52;17.0;16.7;16.77;19.9;20.11;20.03;20.03;20.12;17.62;17.32;18.25;18.89;18.27;18.13;17.22;20.79;21.93;21.93;21.76;21.76;20.67;20.67;18.78;18.95;19.18;19.16;20.0;21.33;23.27;20.86;22.54;22.74;24.0;24.0;25.03;25.03;19.36;18.95;18.9;19.17;19.04;19.75;20.03;18.93;20.12;18.8;19.95;20.9;23.24;22.74;22.85;22.85;24.03;22.72;24.14;22.56;25.08;28.28;29.61;31.45;30.98;29.24;29.46;27.46;24.93;23.22;24.21;23.23;33.94;35.53;35.09;35.09;35.36;35.36;32.95;32.95;29.92;29.05;29.05;27.87;27.87;16.89;17.02;16.31;16.14;17.31;16.92;18.28;19.37;19.21;20.27;20.43;20.77;20.77;20.31;20.31;23.05;23.05;14.11;14.99;15.48;16.57;16.1;17.03;17.54;16.67;19.03;16.94;17.99;19.32;19.32;20.44;20.44;15.22;15.52;14.81;15.67;16.14;17.37;17.36;18.27;18.62;19.36;20.84;20.83;20.83;20.83;15.6;16.68;16.27;16.31;18.72;20.02;20.02;15.57;16.2;16.28;17.29;16.51;15.98;18.17;20.01;18.14;18.69;19.43;19.81;19.81;19.18;19.18;21.77;21.77;16.17;16.1;15.06;16.85;17.11;18.76;17.41;19.4;19.32;20.53;22.52;20.89;20.89;20.89;15.43;14.47;15.53;15.12;14.52;14.6;14.69;13.65;15.31;15.4;15.71;18.51;17.37;17.43;17.43;17.63;16.38;18.37;18.48;18.85;16.61;17.34;18.05;18.31;18.39;18.21;17.62;20.81;22.06;22.06;21.85;21.85;21.15;21.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B 13;5;8;8;9;7;8;6;8;7;12;8;9;9;9;7;5;10;10;10;13;9;10;12;5;10;8;8;6;12;10;7;12;6;9;7;9;5;5;8;11;12;7;8;9;13;12;10;10;8;5;10;8;12;8 12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;8;4;4;7;10;11;6;7;8;12;11;9;9;7;4;9;7;11;7 12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;8;4;4;7;10;11;6;7;8;12;11;9;9;7;4;9;7;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4RI6_A:TYR.8-.;4RI6_A:GLY.9-.;4RI6_A:PRO.10-.;4RI6_A:PRO.11-.;4RI6_A:LEU.12-.;4RI6_A:SER.13-.;4RI6_A:THR.14-.;4RI6_A:ALA.15-.;4RI6_A:VAL.16-.;4RI6_A:SER.17-.;4RI6_A:ARG.18-.;4RI6_A:VAL.19-.;4RI6_A:ILE.35-.;4RI6_A:ASP.36-.;4RI6_A:LEU.37-.;4RI6_A:SER.38-.;4RI6_A:GLY.40-.;4RI6_A:GLU.41-.;4RI6_A:GLN.42-.;4RI6_A:LYS.43-A;4RI6_A:TYR.47-.;4RI6_A:LEU.48-.;4RI6_A:GLN.51-.;4RI6_A:PHE.53-.;4RI6_A:GLY.54-.;4RI6_A:GLN.55-.;4RI6_A:VAL.56-.;4RI6_A:PRO.57-.;4RI6_A:ALA.58-.;4RI6_A:PHE.67-.;4RI6_A:GLU.68-.;4RI6_A:SER.69-.;4RI6_A:ARG.70-.;4RI6_A:ALA.71-.;4RI6_A:ILE.72-.;4RI6_A:CYS.73-.;4RI6_A:ASP.106-.;4RI6_A:GLY.107-.;4RI6_A:GLY.115-.;4RI6_A:VAL.118-.;4RI6_A:HIS.119-.;4RI6_A:PHE.123-.;4RI6_A:SER.168-.;4RI6_A:PRO.171-.;4RI6_A:ASN.172-.;4RI6_A:TYR.175-.;4RI6_A:ARG.212-.;4RI6_B:GLN.101-.;4RI6_B:GLU.104-.;4RI6_B:THR.105-.;4RI6_B:GLY.107-.;4RI6_B:GLN.108-.;4RI6_B:THR.109-.;4RI6_B:PHE.110-.;4RI6_B:PRO.112-. 19.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 35.0 False 23.0;29.21;18.45;14.6;17.58;31.91;29.28;23.89;27.64;25.99;52.92;18.91;22.81;21.3;28.96;29.38;29.46;25.76;40.35;28.4;27.6;27.6;35.05;38.29;38.29;35.13;35.13;31.18;63.5;25.56;25.56;34.75;35.25;35.35;35.35 23.0;29.21000099182129;18.44999885559082;14.600000381469727;17.579999923706055;31.90999984741211;29.280000686645508;23.889999389648438;27.64000129699707;25.989999771118164;52.92000198364258;18.90999984741211;22.809999465942383;21.299999237060547;28.959999084472656;29.3799991607666;29.459999084472656;25.760000228881836;40.349998474121094;28.399999618530273;27.600000381469727;27.600000381469727;35.04999923706055;38.290000915527344;38.290000915527344;35.12999725341797;35.12999725341797;31.18000030517578;63.5;25.559999465942383;25.559999465942383;34.75;35.25;35.349998474121094;35.349998474121094 20.480000495910645;21.35999870300293;21.35999870300293;20.889999389648438;21.765000343322754;22.67500114440918;24.73000144958496;24.804999351501465;25.15999984741211;25.559999465942383;26.149999618530273;28.285000801086426;28.34000015258789;25.645000457763672;24.3700008392334;28.979999542236328;30.475000381469727;31.18000030517578;30.834999084472656;31.8149995803833;20.440000534057617;19.6200008392334;21.750000953674316;21.765000343322754;22.59000015258789;24.804999351501465;23.28499984741211;25.00999927520752;26.210000038146973;25.85499858856201;25.149999618530273;24.149999618530273;28.2450008392334;30.530000686645508;30.475000381469727 False 35.0 20.0 0.0 0.5434396266937256 1.729430913925171 1.52 0.1827 0.1511 0.28 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.36 1.17 7855.0 0.6212631473747425 27.36511728541927 25.15999984741211 1.523 1.52 8.4 4RI6 True 0.0315999999999999 False False 4RI6_GSH_C 4ri6 2014-10-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.523 4ri6__1__1.A__1.C_1.D 4ri6 1 artifact 49 17 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.C;1.D A;A 2;3 4ri6__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 28.797950000000004;60.027649999999994;15.2156 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 30 14 1.A_56_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_55_type:hydrophobic_contacts;1.A_42_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.D;1.H;1.G A;B;A 3;4;4 1.A_69_67;1.A_43_41;1.A_42_40;1.A_68_66;1.A_55_53;1.A_18_16;1.A_56_54;1.A_70_68 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_37_35;1.A_40_38;1.A_42_40;1.A_43_41;1.A_47_45;1.A_51_49;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_72_70;1.A_119_117;1.A_175_173;1.B_104_102;1.B_105_103;1.B_108_106;1.B_109_107 15.0 0.84 18.0 1.72 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['24.93', '75.04'] ['11.91', '35.28'] ['7.34', '10.12'] ['1.71', '0.00'] ['-87.85', '155.10'] ['CB1,CA1,N1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'CB2,CA2,N2'] ['31', '639', '29', '471', '34'] ['110.17', '113.38', '113.84', '115.83', '111.28'] ['2.62', '3.41', '2.33', '1.73', '1.43'] ['2.42', '0.03', '0.98', '0.12', '3.49'] ['-3.10', '2.67', '-2.18', '-2.09', '-4.13'] ['102.06', '122.49', '108.76', '112.20', '105.40'] Fail GSH -345048 243 4RI6__E__GSH__A 0.914 0.127 30.07 0.71 20.0 1.0 B 500.0 E 2.0 . A True 0.07;0.061;0.051;0.053;0.055;0.075;0.069;0.051;0.074;0.059;0.064;0.069;0.103;0.073;0.058;0.056;0.057;0.065;0.06;0.07;0.06;0.062;0.075;0.125;0.072;0.082;0.111;0.175;0.148;0.1;0.086;0.061;0.095;0.107;0.075;0.056;0.091;0.064;0.07;0.067;0.048;0.058;0.066;0.049;0.057;0.051;0.094;0.088;0.053;0.058;0.063;0.056;0.077 -0.613;-0.881;-0.779;-0.603;-0.876;-0.207;-0.39;-0.777;-0.203;-0.476;-0.49;-0.38;0.425;-0.301;-0.612;-0.645;-0.871;-0.462;-0.811;-0.48;-0.899;-0.624;-0.419;0.743;-0.201;-0.556;0.105;0.918;2.074;0.334;-0.333;-0.644;0.285;0.035;-0.33;-0.667;0.213;-0.549;-0.741;-0.422;-1.019;-0.596;-0.709;-0.785;-0.518;-1.051;0.097;0.213;-0.703;-0.623;-0.563;-0.757;-0.517 0.989;0.983;0.982;0.994;0.985;0.973;0.968;0.981;0.966;0.981;0.975;0.958;0.94;0.962;0.987;0.982;0.986;0.974;0.985;0.986;0.977;0.949;0.95;0.934;0.953;0.932;0.927;0.868;0.905;0.96;0.969;0.963;0.968;0.957;0.966;0.981;0.988;0.977;0.983;0.97;0.99;0.985;0.982;0.996;0.986;0.983;0.97;0.948;0.99;0.985;0.976;0.981;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.39;17.37;16.49;16.4;17.91;17.65;17.96;17.78;17.97;20.87;20.85;21.5;21.5;21.18;21.18;21.56;21.56;15.29;15.34;14.56;15.02;15.06;15.57;16.44;15.67;18.32;18.34;18.41;18.07;18.07;18.69;18.69;15.81;14.91;15.44;15.29;15.46;15.68;15.85;18.97;17.89;18.55;18.82;19.02;19.02;19.02;15.61;16.52;15.97;17.32;18.74;19.82;19.82;15.38;15.4;16.35;18.51;15.55;15.88;17.03;18.36;17.33;18.46;18.47;18.65;18.65;19.05;19.05;20.8;20.8;16.03;16.54;16.34;16.81;17.19;17.96;19.05;19.23;19.84;20.63;21.55;22.86;22.86;22.86;15.48;15.83;15.41;16.42;15.85;16.01;16.45;16.84;16.25;16.52;15.82;18.58;18.99;19.02;19.02;19.73;20.21;19.5;19.82;18.99;17.52;18.77;19.18;19.82;19.01;18.78;18.18;22.52;22.81;22.81;22.53;22.53;21.82;21.82;18.51;19.88;20.11;20.05;21.56;22.9;24.11;23.93;25.57;25.27;26.83;30.1;22.21;23.85;25.87;25.87;28.93;28.72;30.68;30.33;36.12;20.72;21.12;21.8;24.19;24.87;25.35;25.35;22.62;22.49;22.48;22.24;22.46;22.82;22.66;26.99;26.95;26.95;27.38;27.38;27.19;27.19;22.88;23.59;22.93;22.78;24.93;25.27;23.77;28.3;29.92;29.92;30.32;30.32;28.52;28.52;22.81;23.34;20.85;20.17;27.08;30.7;31.39;32.25;27.37;28.01;32.5;32.5;36.84;37.66;37.66;37.66;38.7;38.7;38.7;19.89;19.71;18.42;18.39;22.42;24.59;23.87;23.65;26.9;26.9;29.51;16.53;15.56;16.03;16.36;16.4;18.31;15.94;19.84;18.67;19.68;21.97;19.13;19.13;19.13;15.97;15.26;15.51;15.94;17.3;19.17;18.32;20.76;20.76;20.76;15.83;15.49;15.32;15.55;17.1;17.79;17.76;19.0;18.59;20.52;21.34;21.34;21.34;21.32;21.32;21.32;15.47;16.64;15.87;16.32;18.31;21.07;18.56;19.97;21.97;21.97;25.29;15.69;14.69;14.74;14.95;14.75;16.14;17.04;16.27;16.67;15.52;19.52;18.83;17.63;17.7;17.7;19.37;19.37;20.45;20.45;19.53;18.62;18.62;23.42;23.42;14.63;13.77;14.99;16.13;15.12;15.9;15.08;17.55;16.52;18.15;19.08;19.08;19.08;18.1;18.1;18.1;25.59;24.38;25.2;26.58;23.08;23.55;23.04;24.26;30.71;29.26;27.69;28.27;28.27;27.65;27.65;27.65;29.11;29.11;29.11;24.88;27.1;27.04;25.57;28.59;30.98;30.69;32.71;29.85;32.52;34.31;34.31;26.75;27.67;28.81;29.04;28.33;29.47;31.08;28.92;32.1;33.21;34.0;34.0;35.37;37.3;37.3;37.3;34.71;34.71;34.71;29.38;31.2;32.81;34.21;31.65;32.26;35.26;37.44;37.98;37.98;38.71;33.67;32.56;31.32;31.74;40.41;39.08;39.08;28.95;28.01;29.2;30.49;29.01;30.78;32.05;31.03;34.12;34.74;33.61;34.82;34.82;36.94;36.94;28.67;28.57;30.51;29.72;27.54;28.27;28.57;28.19;29.21;34.41;34.28;33.05;33.05;33.93;33.93;35.05;35.05;32.72;35.08;36.99;36.98;34.87;36.71;38.44;40.21;39.82;39.26;42.1;41.84;41.84;44.05;44.05;46.12;46.12;48.25;48.25;47.78;47.78;47.78;33.56;30.96;30.12;28.98;29.66;26.5;25.73;25.04;24.67;23.77;24.21;23.51;40.27;37.16;35.6;35.6;30.88;30.05;29.6;28.52;28.21;29.74;29.92;30.67;30.0;29.19;30.76;31.09;31.27;35.69;35.91;35.02;35.02;36.92;37.31;37.31;37.31;37.52;37.52;37.52;25.36;23.73;23.14;22.97;22.17;21.91;21.95;22.42;21.63;30.43;28.47;26.6;26.6;26.29;26.29;25.95;25.95;23.12;23.1;23.69;24.46;22.17;22.35;23.87;23.07;24.54;23.81;24.52;27.74;27.72;26.61;26.61;28.64;27.68;29.45;28.57;29.42;25.05;26.45;26.81;28.06;30.06;31.75;31.75;25.15;24.54;21.82;21.89;27.54;33.1;38.73;41.14;40.84;30.18;29.45;33.05;33.05;39.72;39.72;49.01;49.01;20.58;20.15;19.31;19.42;19.58;20.18;20.31;24.7;24.18;23.49;24.21;24.21;24.21;24.37;24.37;24.37;18.09;19.26;20.04;21.42;19.45;19.35;18.67;23.12;23.34;23.34;23.22;23.22;22.4;22.4;19.58;20.22;19.81;19.76;20.25;23.49;24.27;24.3;24.3;24.3;16.04;16.61;15.83;16.38;17.58;18.71;21.11;20.62;22.86;21.72;23.01;19.25;19.93;21.09;21.09;25.34;24.74;27.43;26.06;27.61;15.25;14.73;15.08;15.27;14.97;16.21;18.36;18.39;20.22;18.29;17.68;17.96;17.96;19.45;19.45;15.4;15.65;16.09;15.9;15.9;16.42;18.48;18.78;19.08;19.08;19.71;15.06;15.48;16.54;15.55;15.62;15.48;15.8;15.41;16.04;17.13;17.56;18.07;18.57;18.75;18.75;18.57;18.57;18.96;18.96;18.49;20.56;20.56;21.08;21.08;15.57;15.16;15.48;16.41;15.62;18.69;18.19;18.75;18.75;18.75;15.13;16.07;16.66;17.07;16.77;16.41;17.34;17.1;18.15;19.29;20.12;19.69;19.69;20.81;20.81;20.81;20.52;20.52;20.52;16.02;15.54;16.09;17.16;13.93;16.51;19.23;18.64;16.72;16.72;19.81;15.6;16.68;16.27;16.31;18.72;20.02;20.02;19.72;18.89;19.55;19.77;18.44;18.12;18.27;23.66;22.66;22.13;21.74;21.74;21.74;21.92;21.92;21.92;19.3;20.33;20.56;21.48;21.59;24.34;27.68;26.78;27.71;28.43;23.16;24.4;25.91;25.91;32.13;33.25;25.44;25.13;26.27;28.34;24.08;24.1;25.98;24.4;26.15;24.29;26.48;30.53;30.15;28.9;28.9;31.17;29.29;31.39;29.14;31.78;14.26;14.2;14.74;15.48;15.91;15.11;17.11;17.03;19.09;19.09;18.14;14.84;14.95;15.31;16.57;15.58;14.99;14.33;17.94;18.69;18.69;17.98;17.98;17.2;17.2;14.84;15.95;15.0;15.89;16.82;18.41;20.7;17.89;17.81;19.14;20.19;20.19;21.47;21.47;17.58;17.68;17.99;19.68;17.57;18.17;18.55;17.21;18.64;18.12;18.8;19.8;21.1;21.22;21.08;21.08;22.26;20.65;22.37;21.74;23.76;28.5;31.21;36.08;35.54;30.56;28.02;27.45;26.49;23.16;23.46;22.24;34.2;37.45;36.67;36.67;33.62;33.62;32.94;32.94;31.79;28.15;28.15;26.68;26.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B 10;10;8;5;10;8;12;8;13;5;8;8;9;7;8;6;8;7;12;8;9;9;9;7;5;10;10;10;13;9;10;12;5;10;8;8;6;12;10;7;12;6;9;7;5;8;11;12;7;8;9;13;12 9;9;7;4;9;7;11;7;12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;4;7;10;11;6;7;8;12;11 9;9;7;4;9;7;11;7;12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;4;7;10;11;6;7;8;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4RI6_A:GLN.101-.;4RI6_A:GLU.104-.;4RI6_A:THR.105-.;4RI6_A:GLY.107-.;4RI6_A:GLN.108-.;4RI6_A:THR.109-.;4RI6_A:PHE.110-.;4RI6_A:PRO.112-.;4RI6_B:TYR.8-.;4RI6_B:GLY.9-.;4RI6_B:PRO.10-.;4RI6_B:PRO.11-.;4RI6_B:LEU.12-.;4RI6_B:SER.13-.;4RI6_B:THR.14-.;4RI6_B:ALA.15-.;4RI6_B:VAL.16-.;4RI6_B:SER.17-.;4RI6_B:ARG.18-.;4RI6_B:VAL.19-.;4RI6_B:ILE.35-.;4RI6_B:ASP.36-.;4RI6_B:LEU.37-.;4RI6_B:SER.38-.;4RI6_B:GLY.40-.;4RI6_B:GLU.41-.;4RI6_B:GLN.42-.;4RI6_B:LYS.43-.;4RI6_B:TYR.47-.;4RI6_B:LEU.48-.;4RI6_B:GLN.51-.;4RI6_B:PHE.53-.;4RI6_B:GLY.54-.;4RI6_B:GLN.55-.;4RI6_B:VAL.56-.;4RI6_B:PRO.57-.;4RI6_B:ALA.58-.;4RI6_B:PHE.67-.;4RI6_B:GLU.68-.;4RI6_B:SER.69-.;4RI6_B:ARG.70-.;4RI6_B:ALA.71-.;4RI6_B:ILE.72-.;4RI6_B:CYS.73-.;4RI6_B:GLY.107-.;4RI6_B:VAL.118-.;4RI6_B:HIS.119-.;4RI6_B:PHE.123-.;4RI6_B:SER.168-.;4RI6_B:PRO.171-.;4RI6_B:ASN.172-.;4RI6_B:TYR.175-.;4RI6_B:ARG.212-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 35.0 20.0 35.0 False 19.56;25.19;25.62;22.12;16.64;22.94;28.99;32.63;31.92;27.9;27.83;22.54;23.9;30.98;33.23;34.87;51.06;37.32;31.09;55.04;23.47;23.47;30.22;27.52;27.52;34.78;34.78;33.48;33.39;37.17;37.17;39.87;41.84;61.27;61.27 19.559999465942383;25.190000534057617;25.6200008392334;22.1200008392334;16.64000129699707;22.940000534057617;28.989999771118164;32.62999725341797;31.920000076293945;27.899999618530273;27.829999923706055;22.540000915527344;23.899999618530273;30.979999542236328;33.22999954223633;34.869998931884766;51.060001373291016;37.31999969482422;31.09000015258789;55.040000915527344;23.469999313354492;23.469999313354492;30.220001220703125;27.520000457763672;27.520000457763672;34.78000259399414;34.78000259399414;33.480003356933594;33.38999938964844;37.16999816894531;37.16999816894531;39.869998931884766;41.84000015258789;61.27000045776367;61.27000045776367 19.049999237060547;19.71000099182129;19.260000228881836;19.434999465942383;18.760000228881836;20.760000228881836;22.3149995803833;23.479999542236328;24.195000648498535;24.020000457763672;24.760000228881836;26.899999618530273;26.610000610351562;24.38499927520752;23.55500030517578;28.270000457763672;29.015000343322754;30.979999542236328;32.59000015258789;30.34500026702881;19.0649995803833;18.68000030517578;20.149999618530273;20.56999969482422;21.630001068115234;21.369999885559082;23.06999969482422;23.489999771118164;25.0;24.100000381469727;24.630001068115234;22.875;27.899999618530273;28.94999885559082;29.295000076293945 False 35.0 20.0 0.0 0.528346061706543 1.729430913925171 1.52 0.1827 0.1511 0.28 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.36 1.17 7855.0 0.6212631473747425 27.36511728541927 25.15999984741211 1.523 1.52 8.4 4RI6 True 0.0315999999999999 False False 4RI6_GSH_E 4ri6 2014-10-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.523 4ri6__1__1.B__1.E_1.F 4ri6 1 artifact 45 13 1.B B 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.E;1.F B;B 2;3 4ri6__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 4.71955;59.23780000000001;18.401549999999997 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 29 12 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrophobic_contacts;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.F;1.H;1.G B;B;A 3;4;4 1.B_43_41;1.B_70_68;1.B_42_40;1.B_56_54;1.B_68_66;1.B_69_67;1.B_55_53 1.A_104_102;1.A_105_103;1.A_108_106;1.A_109_107;1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_17_15;1.B_18_16;1.B_37_35;1.B_42_40;1.B_43_41;1.B_47_45;1.B_51_49;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_57_55;1.B_67_65;1.B_68_66;1.B_69_67;1.B_70_68;1.B_72_70;1.B_119_117;1.B_175_173 15.0 0.8 18.0 1.07 23.0 Fail GSH -345055 250 4RI7__C__GSH 0.96 0.073 17.57 1.0 20.0 1.0 A 500.0 C 2.0 . True 0.066;0.058;0.067;0.072;0.124;0.055;0.082;0.06;0.077;0.076;0.072;0.063;0.084;0.122;0.142;0.217;0.106;0.093;0.141;0.084;0.116;0.083;0.107;0.074;0.076;0.075;0.064;0.078;0.071;0.061;0.077;0.074;0.058;0.063;0.083;0.072;0.05;0.051;0.062;0.113;0.099;0.059;0.071;0.059;0.073;0.064;0.058;0.063;0.063;0.057;0.072;0.07;0.084 -0.615;-0.615;-0.539;-0.437;0.699;-0.751;-0.213;-0.662;-0.444;-0.388;-0.729;-0.809;-0.353;0.277;1.17;2.323;-0.379;0.068;0.202;-0.497;-0.222;-0.154;0.254;-0.665;-0.401;-0.283;-0.832;-0.418;-0.457;-0.64;-0.373;-0.785;-0.735;-0.879;-0.144;-0.674;-0.898;-0.752;-0.836;0.317;0.244;-0.715;-0.457;-0.748;-0.425;-0.832;-1.021;-0.626;-0.518;-0.95;-0.43;-0.569;-0.193 0.977;0.98;0.978;0.937;0.958;0.988;0.97;0.983;0.971;0.98;0.979;0.978;0.947;0.898;0.902;0.728;0.957;0.953;0.911;0.951;0.903;0.949;0.956;0.971;0.976;0.967;0.976;0.975;0.968;0.979;0.98;0.972;0.987;0.977;0.973;0.981;0.99;0.988;0.979;0.963;0.944;0.988;0.974;0.977;0.956;0.986;0.985;0.986;0.986;0.981;0.983;0.978;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.88;15.04;17.54;15.35;12.54;13.76;16.23;16.09;17.73;18.91;23.5;29.42;14.25;18.05;15.05;15.05;19.47;19.3;21.28;22.69;35.3;16.9;14.41;16.49;16.68;20.27;17.29;17.29;13.74;17.46;13.18;14.44;17.86;20.76;16.52;20.95;21.43;21.43;24.91;24.91;19.82;19.82;16.54;17.64;20.74;18.3;15.29;20.58;18.06;21.17;18.35;18.35;24.7;24.7;21.67;21.67;20.66;16.45;16.93;17.95;20.54;24.62;29.57;30.92;24.79;19.74;24.65;24.65;29.55;35.49;35.49;35.49;37.11;37.11;37.11;15.26;13.99;13.19;11.97;14.45;20.24;18.32;16.79;17.33;17.33;24.29;12.84;12.86;9.14;12.47;14.07;16.26;20.54;15.4;15.43;16.89;19.51;24.65;24.65;24.65;9.16;11.09;9.01;11.78;10.64;10.99;13.31;12.76;12.76;12.76;12.7;9.79;8.98;11.46;18.57;11.17;16.98;15.25;11.74;22.28;13.4;13.4;13.4;20.38;20.38;20.38;11.78;15.99;12.2;10.28;13.0;15.14;14.13;19.19;15.6;15.6;18.17;10.1;10.43;10.22;11.0;11.61;10.71;11.97;12.66;10.6;8.91;13.99;12.12;12.52;13.93;13.93;12.85;12.85;14.36;14.36;15.19;10.7;10.7;16.79;16.79;9.12;10.26;12.14;9.14;11.38;10.46;10.14;10.94;12.31;13.65;12.56;12.56;12.56;12.17;12.17;12.17;25.14;26.71;26.08;24.0;24.57;28.15;25.13;27.5;30.16;32.05;29.48;33.79;33.79;30.16;30.16;30.16;33.0;33.0;33.0;29.62;38.54;36.77;31.02;49.31;49.72;48.7;45.85;35.54;46.25;59.17;59.17;34.13;33.56;35.57;29.68;35.11;37.28;40.38;28.48;40.96;40.27;42.13;42.13;44.74;48.46;48.46;48.46;34.18;34.18;34.18;44.52;47.63;48.0;51.75;45.54;46.71;53.43;57.15;54.65;54.65;56.06;34.48;36.56;33.58;33.16;44.82;48.46;49.56;55.05;63.84;41.38;43.87;53.78;53.78;58.16;58.16;59.47;59.47;66.07;66.07;76.6;76.6;76.6;33.13;30.71;32.56;31.25;39.76;36.86;36.86;27.03;33.92;31.3;22.83;42.42;48.87;59.13;55.19;62.92;32.43;40.7;50.9;50.9;58.65;58.65;26.94;26.94;28.94;23.08;26.31;28.36;23.92;24.21;25.36;32.33;32.33;31.57;31.57;34.03;34.03;30.43;30.43;26.03;26.31;31.7;28.54;26.96;25.52;27.75;33.02;24.58;31.24;31.57;32.35;32.35;30.62;30.62;33.3;33.3;39.62;39.62;29.49;29.49;29.49;21.15;20.14;19.63;18.8;21.18;19.36;18.79;19.12;23.26;18.37;18.15;18.36;25.38;24.17;25.41;25.41;22.55;22.95;27.91;22.05;22.03;21.82;23.52;27.19;28.01;22.22;31.49;35.55;25.45;26.19;28.23;26.66;26.66;37.78;42.66;42.66;42.66;30.54;30.54;30.54;16.93;13.47;17.25;15.94;16.58;17.56;17.94;18.96;16.17;20.31;16.16;19.9;19.9;21.07;21.07;19.41;19.41;14.06;12.04;18.49;17.23;14.86;19.03;21.3;17.81;21.86;19.21;17.71;16.87;14.45;17.83;17.83;25.56;21.37;26.23;23.06;21.26;20.04;17.08;14.06;19.02;24.04;20.5;20.5;15.7;19.04;13.11;11.09;14.59;17.32;26.52;24.9;22.99;18.84;22.85;17.5;17.5;20.78;20.78;27.59;27.59;16.23;17.24;15.68;16.16;15.29;13.87;14.54;19.47;20.69;18.35;16.64;16.64;16.64;17.45;17.45;17.45;13.66;12.5;16.32;14.13;10.35;10.72;11.67;15.0;12.42;12.42;12.86;12.86;14.0;14.0;14.41;13.68;15.42;13.48;10.3;17.3;16.42;12.36;12.36;12.36;10.07;10.74;8.7;11.4;9.4;12.68;12.64;17.09;14.11;12.09;14.47;12.08;12.89;11.28;11.28;15.17;20.51;16.93;14.51;17.37;10.69;15.22;10.87;8.8;17.13;11.48;10.69;8.67;11.15;12.83;18.26;20.56;20.56;13.77;13.77;14.28;8.99;7.82;9.6;10.79;11.14;17.14;10.79;12.95;12.95;13.36;7.89;7.92;11.5;9.3;8.35;14.33;11.77;13.56;9.72;10.46;11.24;9.47;9.51;10.01;10.01;17.2;17.2;14.12;14.12;16.27;12.56;12.56;13.49;13.49;13.28;15.0;10.99;9.82;11.78;15.93;18.0;14.14;14.14;14.14;7.95;8.68;12.01;7.92;7.96;8.81;8.65;11.22;9.54;10.41;9.55;10.58;10.58;10.37;10.37;10.37;13.47;13.47;13.47;9.94;10.08;11.56;8.45;9.62;12.33;11.92;12.1;11.55;11.55;14.8;8.2;10.4;12.9;10.38;9.84;12.48;12.48;13.72;13.09;17.7;18.58;18.59;19.7;18.24;16.46;15.71;22.31;23.64;23.64;23.64;21.88;21.88;21.88;19.44;22.58;20.71;24.42;24.72;35.92;38.73;35.24;38.18;34.16;23.33;27.1;29.66;29.66;42.28;45.82;24.33;24.42;29.39;35.99;29.45;28.55;28.03;25.7;26.35;28.61;29.83;29.2;29.31;35.34;35.34;33.64;30.84;31.62;34.34;35.8;9.82;12.12;11.56;10.61;11.99;11.18;11.78;14.55;14.39;14.39;13.42;11.33;14.73;13.08;13.54;10.59;10.42;10.31;17.68;12.71;12.71;12.5;12.5;12.37;12.37;11.97;12.11;9.97;10.49;13.48;14.41;18.64;11.51;14.37;14.53;16.17;16.17;13.81;13.81;15.06;11.76;11.93;13.49;12.84;13.13;19.17;12.0;13.36;15.74;13.14;18.39;18.08;14.11;15.41;15.41;23.01;14.4;16.03;18.89;22.07;8.75;12.1;10.82;8.68;11.65;7.88;9.73;9.8;12.97;10.5;14.52;13.97;13.97;9.45;9.45;15.56;15.56;7.76;11.52;9.87;11.52;9.84;10.64;9.8;11.51;11.36;9.31;13.82;11.81;11.81;12.77;12.77;7.21;7.25;10.16;10.54;9.95;11.34;12.24;8.65;8.7;11.94;13.61;14.69;14.69;14.69;11.17;14.46;12.5;8.98;13.4;17.35;17.35;8.45;8.42;8.45;10.92;8.7;8.91;11.08;10.43;10.68;10.14;10.1;10.43;10.43;10.69;10.69;12.81;12.81;8.07;8.31;8.1;10.12;11.08;12.32;9.81;9.68;9.97;13.3;14.78;11.77;11.77;11.77;8.59;11.49;13.39;9.14;7.31;8.94;9.24;11.16;9.86;7.36;9.8;10.31;13.79;8.77;8.77;11.09;13.39;11.83;8.84;11.75;10.62;13.35;11.73;14.96;12.17;16.24;14.86;16.02;14.6;14.6;19.48;19.48;17.83;17.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;8;9;7;8;6;8;7;12;8;9;9;9;7;10;5;10;10;10;13;9;10;12;5;10;8;8;6;12;10;7;12;6;9;7;5;8;11;12;7;8;9;13;10;10;8;5;10;8;12;8 12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;9;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;4;7;10;11;6;7;8;12;9;9;7;4;9;7;11;7 12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;9;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;4;7;10;11;6;7;8;12;9;9;7;4;9;7;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4RI7_A:TYR.8-.;4RI7_A:GLY.9-.;4RI7_A:PRO.10-.;4RI7_A:PRO.11-.;4RI7_A:LEU.12-.;4RI7_A:CYS.13-.;4RI7_A:THR.14-.;4RI7_A:ALA.15-.;4RI7_A:VAL.16-.;4RI7_A:SER.17-.;4RI7_A:ARG.18-.;4RI7_A:VAL.19-.;4RI7_A:ILE.35-.;4RI7_A:ASP.36-.;4RI7_A:LEU.37-.;4RI7_A:SER.38-.;4RI7_A:LYS.39-.;4RI7_A:GLY.40-.;4RI7_A:GLU.41-.;4RI7_A:GLN.42-.;4RI7_A:LYS.43-.;4RI7_A:TYR.47-.;4RI7_A:LEU.48-.;4RI7_A:GLN.51-.;4RI7_A:PHE.53-.;4RI7_A:GLY.54-.;4RI7_A:GLN.55-.;4RI7_A:VAL.56-.;4RI7_A:PRO.57-.;4RI7_A:ALA.58-.;4RI7_A:PHE.67-.;4RI7_A:GLU.68-.;4RI7_A:SER.69-.;4RI7_A:ARG.70-.;4RI7_A:ALA.71-.;4RI7_A:ILE.72-.;4RI7_A:CYS.73-.;4RI7_A:GLY.107-.;4RI7_A:VAL.118-.;4RI7_A:HIS.119-.;4RI7_A:PHE.123-.;4RI7_A:SER.168-.;4RI7_A:PRO.171-.;4RI7_A:ASN.172-.;4RI7_A:TYR.175-.;4RI7_B:GLN.101-.;4RI7_B:GLU.104-.;4RI7_B:THR.105-.;4RI7_B:GLY.107-.;4RI7_B:GLN.108-.;4RI7_B:THR.109-.;4RI7_B:PHE.110-.;4RI7_B:PRO.112-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 9.92;11.43;10.13;13.01;11.11;15.86;13.51;15.85;14.9;17.86;19.36;22.24;16.02;16.11;28.48;16.25;13.82;25.72;29.37;30.4;11.9;11.9;13.71;19.03;19.03;16.21;16.21;21.43;23.23;19.33;19.33;19.5;16.58;16.58 9.920000076293945;11.429999351501465;10.130000114440918;13.010000228881836;11.110000610351562;15.860000610351562;13.510000228881836;15.850000381469727;14.899999618530273;17.85999870300293;19.35999870300293;22.240001678466797;16.020000457763672;16.110000610351562;28.479999542236328;16.25;13.820000648498535;25.720001220703125;29.369998931884766;30.399999618530273;11.899999618530273;11.899999618530273;13.710000038146973;19.030000686645508;19.030000686645508;16.21000099182129;16.21000099182129;21.43000030517578;23.23000144958496;19.329999923706055;19.329999923706055;19.5;16.579999923706055;16.579999923706055 12.764999866485596;13.305000305175781;12.860000610351562;12.949999809265137;12.8100004196167;14.279999732971191;15.399999618530273;16.255000114440918;16.255000114440918;17.31999969482422;18.31999969482422;19.469999313354492;19.40999984741211;18.31999969482422;17.44999885559082;22.145000457763672;24.579999923706055;24.290000915527344;26.520000457763672;23.079999923706055;12.8100004196167;12.5;13.205000400543213;13.989999771118164;14.640000343322754;16.164999961853027;14.740000247955322;17.299999237060547;18.93000030517578;20.3100004196167;17.904998779296875;23.549999237060547;26.170000076293945;24.290000915527344 False 34.0 20.0 0.0 0.4577202796936035 0.9507405757904052 1.8 0.1951 0.1505 0.72 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.21 0.7 7409.0 0.8226486209690363 21.54185162470871 16.790000915527344 1.798 1.798 2.1 4RI7 True 0.0446 False True 4RI7_GSH_C 4ri7 2014-10-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.798 4ri7__1__1.A_1.B__1.C 4ri7 1 artifact 26 17 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.C A 2 4ri7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 17.8685;5.3949;3.3604999999999996 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:D:SG2;CYS:B:SG;CYS:A:SG;GSH:C:SG2 False True True 10 26 17 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_42_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_15_type:hydrophobic_contacts;1.A_43_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_108_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_108_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.F;1.E B;A 3;3 1.B_108_106;1.A_69_67;1.A_43_41;1.A_42_40;1.A_68_66;1.A_55_53;1.A_18_16;1.A_15_13;1.A_56_54;1.A_70_68 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_37_35;1.A_42_40;1.A_43_41;1.A_51_49;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_72_70;1.A_119_117;1.B_104_102;1.B_105_103;1.B_108_106;1.B_109_107 14.0 0.78 18.0 1.37 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2'] ['55', '677', '117'] ['98.10', '108.75', '21.29'] ['41.84', '41.76', '18.50'] ['1.84', '0.48', '0.34'] ['1.82', '4.43', '4.27'] ['136.99', '-39.11', '-46.16'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['3342', '34', '34'] ['111.16', '111.28', '114.19'] ['2.72', '1.43', '1.12'] ['0.00', '2.19', '0.77'] ['-2.43', '3.65', '2.90'] ['104.53', '116.49', '117.45'] Pass GSH -345056 251 4RI7__D__GSH 0.964 0.071 17.07 1.0 20.0 1.0 B 500.0 D 2.0 . True 0.066;0.079;0.069;0.051;0.067;0.064;0.071;0.059;0.077;0.082;0.061;0.064;0.111;0.069;0.068;0.063;0.069;0.069;0.08;0.068;0.069;0.089;0.082;0.057;0.071;0.117;0.087;0.092;0.072;0.072;0.062;0.079;0.057;0.067;0.071;0.062;0.067;0.076;0.071;0.059;0.059;0.069;0.058;0.067;0.067;0.063;0.072;0.087;0.097;0.069;0.073;0.058;0.08 -0.799;-0.711;-0.496;-0.752;-0.782;-0.604;-0.541;-0.701;-0.317;-0.146;-0.661;-0.6;0.359;-0.342;-0.517;-0.595;-0.653;-0.523;-0.596;-0.679;-0.754;-0.277;-0.401;-0.754;-0.361;-0.152;-0.447;-0.598;-0.453;-0.662;-0.866;-0.317;-0.635;-0.782;-0.601;-0.64;-0.505;-0.401;-0.829;-0.715;-0.945;-0.459;-1.048;-0.401;-0.646;-0.518;-0.574;-0.168;0.188;-0.523;-0.417;-0.766;-0.236 0.981;0.982;0.983;0.988;0.973;0.988;0.979;0.975;0.973;0.974;0.981;0.973;0.949;0.986;0.978;0.981;0.983;0.984;0.97;0.974;0.959;0.973;0.961;0.969;0.96;0.908;0.975;0.943;0.975;0.973;0.978;0.969;0.983;0.974;0.982;0.98;0.984;0.976;0.986;0.982;0.981;0.977;0.985;0.991;0.989;0.986;0.973;0.956;0.932;0.982;0.979;0.982;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;8;5;10;8;12;8;13;5;8;8;9;7;8;6;8;7;12;8;9;9;9;7;5;10;10;10;13;9;10;12;5;10;8;8;6;12;10;7;12;6;9;7;9;5;8;11;12;7;8;9;13 9;9;7;4;9;7;11;7;12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;8;4;7;10;11;6;7;8;12 9;9;7;4;9;7;11;7;12;4;7;7;8;6;7;5;7;6;11;7;8;8;8;6;4;9;9;9;12;8;9;11;4;9;7;7;5;11;9;6;11;5;8;6;8;4;7;10;11;6;7;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4RI7_A:GLN.101-.;4RI7_A:GLU.104-.;4RI7_A:THR.105-.;4RI7_A:GLY.107-.;4RI7_A:GLN.108-.;4RI7_A:THR.109-.;4RI7_A:PHE.110-.;4RI7_A:PRO.112-.;4RI7_B:TYR.8-.;4RI7_B:GLY.9-.;4RI7_B:PRO.10-.;4RI7_B:PRO.11-.;4RI7_B:LEU.12-.;4RI7_B:CYS.13-.;4RI7_B:THR.14-.;4RI7_B:ALA.15-.;4RI7_B:VAL.16-.;4RI7_B:SER.17-.;4RI7_B:ARG.18-.;4RI7_B:VAL.19-.;4RI7_B:ILE.35-.;4RI7_B:ASP.36-.;4RI7_B:LEU.37-.;4RI7_B:SER.38-.;4RI7_B:GLY.40-.;4RI7_B:GLU.41-.;4RI7_B:GLN.42-.;4RI7_B:LYS.43-.;4RI7_B:TYR.47-.;4RI7_B:LEU.48-.;4RI7_B:GLN.51-.;4RI7_B:PHE.53-.;4RI7_B:GLY.54-.;4RI7_B:GLN.55-.;4RI7_B:VAL.56-.;4RI7_B:PRO.57-.;4RI7_B:ALA.58-.;4RI7_B:PHE.67-.;4RI7_B:GLU.68-.;4RI7_B:SER.69-.;4RI7_B:ARG.70-.;4RI7_B:ALA.71-.;4RI7_B:ILE.72-.;4RI7_B:CYS.73-.;4RI7_B:ASP.106-.;4RI7_B:GLY.107-.;4RI7_B:VAL.118-.;4RI7_B:HIS.119-.;4RI7_B:PHE.123-.;4RI7_B:SER.168-.;4RI7_B:PRO.171-.;4RI7_B:ASN.172-.;4RI7_B:TYR.175-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 34.0 20.0 0.0 False 9.3;8.99;15.61;10.67;15.03;7.0;13.08;16.19;17.87;14.53;16.03;20.51;12.35;17.53;24.32;18.48;22.09;28.23;27.55;26.0;11.16;11.16;10.78;8.41;8.41;15.7;15.7;17.44;19.24;21.04;21.04;22.18;26.5;26.5 9.300000190734863;8.989999771118164;15.610000610351562;10.670000076293945;15.029999732971191;7.0;13.079999923706055;16.190000534057617;17.869998931884766;14.529999732971191;16.030000686645508;20.510000228881836;12.350000381469727;17.530000686645508;24.31999969482422;18.479999542236328;22.09000015258789;28.23000144958496;27.549999237060547;26.0;11.160000801086426;11.160000801086426;10.779999732971191;8.40999984741211;8.40999984741211;15.699999809265137;15.699999809265137;17.440000534057617;19.240001678466797;21.040000915527344;21.040000915527344;22.18000030517578;26.5;26.5 12.110000133514404;12.420000076293945;11.949999809265137;11.71999979019165;11.9399995803833;12.899999618530273;12.979999542236328;14.110000133514404;14.434999942779541;15.065000057220459;16.200000762939453;17.485000610351562;16.989999771118164;16.190000534057617;15.690000534057617;19.97499942779541;20.44999885559082;21.040000915527344;20.81999969482422;21.65999984741211;12.369999885559082;11.90999984741211;12.729999542236328;12.490000247955322;13.729999542236328;12.5600004196167;12.979999542236328;14.545000076293945;16.40999984741211;16.18000030517578;18.459999084472656;21.040000915527344;19.809999465942383;21.6200008392334 False 34.0 20.0 0.0 0.4699103832244873 0.9507405757904052 1.8 0.1951 0.1505 0.72 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.21 0.7 7409.0 0.8226486209690363 21.54185162470871 16.790000915527344 1.798 1.798 2.1 4RI7 True 0.0446 False True 4RI7_GSH_D 4ri7 2014-10-05 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.798 4ri7__1__1.B__1.D 4ri7 1 artifact 26 15 1.B B 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.D B 2 4ri7__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 15.121399999999998;6.8208;27.736700000000003 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:D:SG2;CYS:B:SG;CYS:A:SG;GSH:C:SG2 False True True 9 26 15 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_42_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_15_type:hydrophobic_contacts;1.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_43_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_43_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A9PHH6 1.F;1.E B;A 3;3 1.B_43_41;1.B_70_68;1.B_42_40;1.B_56_54;1.B_68_66;1.B_18_16;1.B_69_67;1.B_55_53;1.B_15_13 1.A_104_102;1.A_105_103;1.A_108_106;1.A_109_107;1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_37_35;1.B_42_40;1.B_43_41;1.B_51_49;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_57_55;1.B_67_65;1.B_68_66;1.B_69_67;1.B_70_68;1.B_72_70;1.B_119_117 14.0 0.89 18.0 1.04 23.0 Pass GSH -345370 52 1K0A__D__GSH 0.817 0.242 59.25 1.0 20.0 1.0 B 356.0 D 3.0 . True 0.156;0.123;0.138;0.112;0.104;0.094;0.134;0.203;0.211;0.182;0.205;0.368;0.29;0.15;0.089;0.126;0.136;0.188;0.225;0.222;0.337;0.165;0.254;0.16;0.166;0.131;0.147;0.27;0.192;0.135;0.212;0.161;0.113;0.124;0.104;0.109;0.148;0.224;0.143;0.126;0.1;0.097;0.103;0.13;0.166;0.165;0.122 0.118;-0.59;-0.338;-0.649;-0.722;-0.754;-0.68;0.26;0.884;0.489;0.735;2.448;2.166;0.021;-0.922;-0.499;-0.137;-0.13;1.09;0.883;2.995;0.134;0.936;0.03;0.088;-0.426;-0.028;1.149;0.538;-0.203;1.026;-0.082;-0.663;-0.804;-0.722;-0.534;-0.011;0.972;-0.406;-0.68;-0.844;-0.831;-0.741;-0.281;0.304;-0.047;-0.494 0.971;0.966;0.922;0.972;0.965;0.972;0.925;0.879;0.93;0.918;0.78;0.874;0.888;0.936;0.951;0.924;0.967;0.963;0.976;0.828;0.878;0.907;0.751;0.867;0.951;0.938;0.956;0.739;0.907;0.968;0.962;0.96;0.962;0.935;0.965;0.971;0.964;0.97;0.973;0.974;0.981;0.981;0.961;0.96;0.961;0.945;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.99;27.13;28.46;27.14;24.98;28.16;27.71;28.26;29.05;24.99;22.97;18.73;17.69;17.32;18.51;15.14;30.32;32.44;34.82;34.68;31.89;35.41;35.75;35.59;37.71;37.22;37.54;30.95;30.85;31.03;29.69;30.49;31.39;31.05;31.18;34.13;36.29;38.27;33.65;34.98;38.79;37.88;39.59;40.95;44.36;43.94;40.72;39.59;45.65;52.17;54.5;54.39;56.98;43.52;45.7;45.91;46.2;49.16;51.68;53.14;53.23;53.38;53.26;50.42;44.62;44.65;46.05;47.77;43.36;44.38;45.5;44.45;47.58;45.87;46.5;46.34;47.77;50.07;50.19;47.3;44.3;52.11;54.66;55.94;52.93;56.68;59.78;60.1;60.41;61.66;61.66;58.08;59.71;58.57;58.48;63.37;66.99;69.72;71.62;71.88;72.97;71.64;57.17;56.99;55.47;55.16;58.19;59.08;53.16;49.0;47.56;48.85;48.8;46.16;45.24;45.13;45.12;44.75;42.9;43.08;45.02;44.71;43.8;42.44;45.63;50.19;54.77;50.1;42.66;42.55;42.22;42.59;37.98;37.58;36.25;35.84;37.43;40.04;42.24;41.76;44.93;34.62;34.06;33.39;33.96;33.73;31.03;32.59;60.02;62.28;64.93;65.4;60.64;60.44;60.05;60.6;74.42;77.16;77.86;77.89;78.05;79.25;80.0;80.0;80.0;80.0;79.94;74.67;74.58;73.9;72.85;75.92;77.75;77.78;78.97;78.85;79.87;73.99;75.09;74.31;73.13;75.83;77.56;79.38;80.0;80.0;80.0;80.0;68.67;67.52;66.99;67.25;65.85;64.39;63.38;64.6;63.49;65.24;64.79;56.53;56.21;55.84;57.41;54.7;54.71;54.19;55.48;53.97;52.64;53.01;52.09;51.04;48.69;47.56;47.17;53.64;55.34;56.17;57.42;55.11;56.45;55.79;54.18;53.74;58.09;62.99;67.35;72.49;73.57;73.75;73.66;51.39;48.65;46.94;46.13;48.71;48.03;47.34;43.92;42.95;42.39;42.23;42.55;43.96;43.89;41.03;40.14;40.75;41.87;39.53;35.14;32.82;33.24;32.0;32.24;32.03;32.09;33.71;32.66;31.15;31.01;31.1;30.3;31.34;29.73;29.57;28.53;28.13;31.98;32.16;30.88;29.98;30.81;29.95;30.47;32.38;30.62;33.36;36.11;36.98;34.6;28.68;27.54;29.47;27.57;26.21;25.56;29.71;29.59;30.4;27.87;29.45;29.88;30.05;31.17;28.44;30.52;30.84;30.48;29.89;31.1;31.27;25.42;28.65;27.09;26.36;27.59;31.22;25.68;27.39;25.39;23.05;31.46;31.01;30.81;29.87;31.59;32.53;33.37;35.57;29.79;30.63;27.94;28.59;29.82;26.66;30.46;27.62;27.29;30.65;32.91;33.5;29.52;31.61;34.75;35.74;34.82;35.27;31.33;35.33;35.22;36.22;32.53;34.73;34.91;34.16;37.06;38.99;40.37;40.5;42.68;42.97;43.1;42.7;42.43;43.83;40.53;41.13;42.95;43.66;45.81;46.51;41.7;40.77;41.65;40.93;41.67;40.03;39.83;39.8;38.81;38.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;12;12;8;7;5;10;12;12;7;11;12;7;6;8;9;5;10;8;9;12;11;12;12;9;9;6;12;8;8;6;9;15;10;7;5;6;9;9;10;8;7;6;8;5;9;15 5;11;11;7;6;4;9;11;11;6;10;11;6;5;7;8;4;9;7;8;11;10;11;11;8;8;5;11;7;7;5;8;14;9;6;4;5;8;8;9;7;6;5;7;4;8;14 5;11;11;7;6;4;9;11;11;6;10;11;6;5;7;8;4;9;7;8;11;10;11;11;8;8;5;11;7;7;5;8;14;9;6;4;5;8;8;9;7;6;5;7;4;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0A_A:ALA.120-.;1K0A_A:PHE.123-.;1K0A_A:PHE.124-.;1K0A_A:THR.126-.;1K0A_A:SER.127-.;1K0A_A:GLY.128-.;1K0A_A:GLU.157-.;1K0A_A:ARG.160-.;1K0A_B:PHE.23-.;1K0A_B:SER.24-.;1K0A_B:HIS.25-.;1K0A_B:ARG.26-.;1K0A_B:SER.27-.;1K0A_B:ALA.28-.;1K0A_B:PRO.29-.;1K0A_B:ASN.30-.;1K0A_B:GLY.31-.;1K0A_B:LYS.33-.;1K0A_B:VAL.34-.;1K0A_B:LEU.50-.;1K0A_B:PHE.52-.;1K0A_B:HIS.57-.;1K0A_B:ARG.58-.;1K0A_B:PHE.62-.;1K0A_B:ASN.66-.;1K0A_B:ASN.68-.;1K0A_B:ALA.69-.;1K0A_B:ARG.70-.;1K0A_B:VAL.71-.;1K0A_B:PRO.72-.;1K0A_B:ALA.73-.;1K0A_B:ILE.84-.;1K0A_B:TRP.85-.;1K0A_B:GLU.86-.;1K0A_B:SER.87-.;1K0A_B:GLY.88-.;1K0A_B:ALA.89-.;1K0A_B:ILE.90-.;1K0A_B:LEU.122-.;1K0A_B:GLN.125-.;1K0A_B:THR.126-.;1K0A_B:SER.127-.;1K0A_B:ALA.130-.;1K0A_B:PRO.131-.;1K0A_B:GLY.134-.;1K0A_B:LEU.137-.;1K0A_B:TRP.222-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 51.09;51.2;48.9;43.51;46.43;55.09;56.71;59.08;57.68;61.47;62.37;61.74;59.52;64.04;70.41;63.23;66.41;67.62;68.01;70.48 51.09000015258789;51.20000076293945;48.900001525878906;43.5099983215332;46.43000030517578;55.09000015258789;56.709999084472656;59.08000183105469;57.68000030517578;61.470001220703125;62.369998931884766;61.7400016784668;59.52000045776367;64.04000091552734;70.41000366210938;63.22999954223633;66.41000366210938;67.6199951171875;68.01000213623047;70.4800033569336 39.529998779296875;42.415000915527344;36.290000915527344;34.90999984741211;34.14499855041504;44.97500038146973;45.62999725341797;48.029998779296875;50.189998626708984;48.849998474121094;53.45000076293945;56.56500053405762;55.480003356933594;53.7400016784668;52.1099967956543;59.52000045776367;62.05500030517578;62.9900016784668;71.48500061035156;62.369998931884766 False 20.0 20.0 0.0 0.2007064819335937 0.4511356353759765 2.5 0.27 0.22 18.08 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.38 6.35 3820.0 2.19840356318868 47.30294239059169 44.76000022888184 2.5 2.5 2 1K0A True 0.05 False False 1K0A_GSH_D 1k0a 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.5 1k0a__1__1.A_1.B__1.D 1k0a 1 artifact 23 15 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.D B 3 1k0a__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.422299999999998;-9.22235;9.494299999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 15 1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_30_type:hydrophobic_contacts;1.B_87_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_86_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_86_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_71_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_33_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.F B 4 1.B_70_55;1.B_86_71;1.B_88_73;1.B_87_72;1.B_30_15;1.B_72_57;1.B_57_42;1.B_71_56;1.B_33_18;1.A_127_121 1.A_123_117;1.A_127_121;1.A_128_122;1.B_25_10;1.B_27_12;1.B_28_13;1.B_29_14;1.B_30_15;1.B_33_18;1.B_52_37;1.B_57_42;1.B_66_51;1.B_68_53;1.B_69_54;1.B_70_55;1.B_71_56;1.B_72_57;1.B_85_70;1.B_86_71;1.B_87_72;1.B_88_73;1.B_126_111;1.B_222_186 15.0 1.89 12.0 1.36 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['65.55', '51.80', '30.95', '69.42', '39.72'] ['27.43', '27.16', '10.27', '24.30', '15.75'] ['9.42', '14.59', '13.69', '22.65', '4.99'] ['2.38', '0.00', '0.00', '0.00', '3.16'] ['-148.77', '91.02', '-94.20', '142.56', '138.37'] ['CA1,N1', 'OE1,CD1', 'CA2,C2', 'CB2,CA2'] ['21', '10000', '3516', '34'] ['1.47', '1.23', '1.52', '1.53'] ['0.02', '0.02', '0.03', '0.01'] ['0.01', '0.00', '0.00', '0.01'] ['2.70', '2.00', '2.41', '4.04'] ['1.53', '1.27', '1.59', '1.57'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['0.77'] ['-2.75'] ['104.09'] ['HN11', 'N1'] ['1.39', '2.04'] ['0.84', '0.70'] ['4', '12'] Fail GSH -345617 299 1K0B__E__GSH 0.837 0.19 52.67 1.0 20.0 1.0 A 355.0 E 2.0 . True 0.111;0.188;0.221;0.145;0.123;0.137;0.097;0.157;0.146;0.131;0.169;0.207;0.129;0.253;0.141;0.135;0.12;0.129;0.225;0.103;0.112;0.234;0.149;0.148;0.113;0.101;0.114;0.14;0.1;0.091;0.154;0.094;0.097;0.11;0.135;0.125;0.105;0.116;0.13;0.134;0.112;0.125;0.088;0.183;0.116;0.155;0.153 -0.613;0.48;1.095;-0.06;-0.391;-0.338;-0.71;-0.514;-0.233;-0.602;0.181;0.69;-0.408;0.923;-0.288;-0.367;-0.587;-0.319;0.552;-0.953;-0.562;1.382;0.011;-0.506;-0.582;-0.651;-0.562;-0.433;-1.034;-0.99;0.054;-0.887;-0.797;-0.519;-0.537;-0.438;-0.708;-0.707;-0.472;-0.571;-0.649;-0.396;-0.843;0.405;-0.894;-0.419;-0.403 0.957;0.943;0.868;0.931;0.948;0.916;0.96;0.947;0.983;0.947;0.939;0.789;0.941;0.854;0.927;0.945;0.964;0.955;0.848;0.962;0.949;0.967;0.926;0.887;0.957;0.959;0.967;0.971;0.972;0.977;0.936;0.964;0.962;0.967;0.953;0.935;0.962;0.963;0.961;0.939;0.98;0.947;0.978;0.902;0.964;0.95;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.01;22.74;23.94;23.72;21.79;24.68;26.36;29.47;30.99;31.01;30.96;34.93;36.53;35.96;35.88;34.53;35.16;37.75;37.65;37.95;38.19;40.29;36.15;33.65;33.2;34.64;33.87;31.97;30.97;29.04;26.8;30.52;29.74;30.51;29.52;29.07;29.02;29.16;31.27;34.26;38.15;33.87;27.89;26.34;25.15;24.38;20.08;19.9;18.01;15.57;22.43;25.56;30.58;32.17;36.09;15.44;13.88;14.41;14.06;12.26;11.32;11.2;29.02;31.87;33.97;33.07;32.44;34.66;31.43;34.3;41.54;42.76;43.14;42.85;42.78;42.85;43.08;41.3;43.08;42.4;42.38;44.55;44.6;44.82;44.53;44.55;44.62;47.67;40.92;47.65;48.54;49.14;47.76;48.87;49.21;48.65;49.99;49.49;50.15;50.59;52.09;51.39;51.67;54.51;58.28;61.34;62.74;64.11;64.47;63.63;39.59;37.12;36.94;35.46;35.03;31.49;29.79;29.76;28.21;29.49;29.59;28.52;27.14;27.31;27.56;25.22;25.95;25.17;24.7;22.37;20.22;20.9;22.31;19.51;19.5;18.22;17.15;21.11;21.83;22.4;22.74;21.48;23.44;23.88;21.41;20.08;25.66;29.54;35.23;39.29;40.17;39.58;39.31;18.85;17.59;17.1;16.09;16.57;13.11;14.32;17.51;17.7;19.58;18.78;16.25;15.92;16.77;18.4;18.79;20.37;22.27;18.05;22.22;23.51;25.68;31.18;21.2;21.04;20.24;19.68;21.16;19.27;19.89;19.2;18.84;17.89;23.5;22.09;20.04;20.32;23.6;22.1;25.18;25.01;25.29;17.68;16.62;17.27;17.26;16.87;20.19;17.19;15.09;15.94;16.88;14.61;13.55;14.32;15.65;12.2;15.24;15.24;15.21;14.85;14.33;13.13;12.21;13.38;16.79;16.46;17.47;18.05;16.55;16.06;17.79;17.27;15.82;17.87;19.76;21.74;22.89;19.92;22.67;18.12;23.54;26.43;26.68;25.67;29.64;27.81;24.88;22.11;20.9;18.61;22.17;19.42;18.35;18.2;19.39;16.89;16.95;18.42;19.45;19.25;20.77;21.09;20.52;21.82;22.5;24.32;22.65;25.03;22.76;23.97;24.78;25.88;27.56;29.63;24.88;26.3;25.33;25.22;25.12;24.99;24.72;26.64;25.6;25.09;16.87;15.62;16.32;14.9;14.78;15.45;14.58;15.12;13.34;13.44;11.78;10.99;13.34;11.77;14.68;11.06;14.43;14.72;16.42;15.94;13.91;14.65;14.62;15.57;17.1;19.36;19.23;16.41;18.13;19.53;19.81;15.22;15.08;15.16;15.82;12.59;20.31;20.26;20.74;18.82;20.99;20.41;21.79;22.1;23.61;24.33;24.61;23.01;30.72;24.27;26.53;27.76;29.43;27.72;28.76;27.95;25.88;32.53;37.83;39.62;39.13;39.55;39.66;23.85;22.61;21.43;22.1;23.17;21.57;23.57;20.34;20.06;17.8;20.55;25.07;25.35;24.6;24.9;28.24;31.06;31.07;30.39;32.7;26.14;25.78;27.12;26.69;26.55;28.16;27.85;29.46;31.49;32.37;35.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;11;7;6;8;9;5;10;8;9;12;9;11;12;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;5;9;15;6;12;12;10;8;7;5;11;12;10;12 6;10;6;5;7;8;4;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;4;8;14;5;11;11;9;7;6;4;10;11;9;11 6;10;6;5;7;8;4;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;4;8;14;5;11;11;9;7;6;4;10;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0B_A:SER.24-.;1K0B_A:HIS.25-.;1K0B_A:SER.27-.;1K0B_A:ALA.28-.;1K0B_A:PRO.29-.;1K0B_A:ASN.30-.;1K0B_A:GLY.31-.;1K0B_A:LYS.33-.;1K0B_A:VAL.34-.;1K0B_A:LEU.50-.;1K0B_A:PHE.52-.;1K0B_A:ASN.53-.;1K0B_A:HIS.57-.;1K0B_A:ARG.58-.;1K0B_A:PHE.62-.;1K0B_A:ASN.66-.;1K0B_A:ASN.68-.;1K0B_A:ALA.69-.;1K0B_A:ARG.70-.;1K0B_A:VAL.71-.;1K0B_A:PRO.72-.;1K0B_A:ALA.73-.;1K0B_A:TRP.85-.;1K0B_A:GLU.86-.;1K0B_A:SER.87-.;1K0B_A:GLY.88-.;1K0B_A:ALA.89-.;1K0B_A:ILE.90-.;1K0B_A:GLN.125-.;1K0B_A:THR.126-.;1K0B_A:SER.127-.;1K0B_A:ALA.130-.;1K0B_A:PRO.131-.;1K0B_A:GLY.134-.;1K0B_A:LEU.137-.;1K0B_A:TRP.222-.;1K0B_B:ALA.120-.;1K0B_B:PHE.123-.;1K0B_B:PHE.124-.;1K0B_B:GLN.125-.;1K0B_B:THR.126-.;1K0B_B:SER.127-.;1K0B_B:GLY.128-.;1K0B_B:HIS.129-.;1K0B_B:ARG.153-.;1K0B_B:GLU.157-.;1K0B_B:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 41.62;44.5;44.14;43.75;42.39;45.65;47.51;49.96;50.31;52.83;56.75;56.91;58.04;57.78;64.94;57.69;58.05;59.45;60.47;60.76 41.619998931884766;44.5;44.13999938964844;43.75;42.38999938964844;45.64999771118164;47.5099983215332;49.96000289916992;50.30999755859375;52.82999801635742;56.75;56.90999984741211;58.040000915527344;57.78000259399414;64.94000244140625;57.689998626708984;58.04999923706055;59.45000076293945;60.470001220703125;60.76000213623047 20.31999969482422;22.100000381469727;22.100000381469727;22.110000610351562;20.68000030517578;23.520000457763672;25.130000114440918;29.06999969482422;29.045000076293945;30.734999656677246;34.45000076293945;35.92000198364258;34.39999961853027;31.270000457763672;33.64999771118164;39.30999755859375;41.420000076293945;42.849998474121094;41.29999923706055;43.08000183105469 False 20.0 20.0 0.0 0.4312584400177002 0.733551025390625 2.5 0.26 0.21 17.21 0.41 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 4.19 8205.0 2.1870498464878168 28.39971120717829 25.030000686645508 2.5 2.5 1.6 1K0B True 0.05 False False 1K0B_GSH_E 1k0b 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.5 1k0b__1__1.A_1.B__1.E 1k0b 1 artifact 25 11 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.E A 2 1k0b__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -2.5513;18.614699999999996;49.46069999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_127_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_127_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.G A 3 1.A_71_57;1.A_87_73;1.A_57_43;1.A_70_56;1.A_33_19;1.A_30_16;1.A_86_72;1.A_85_71;1.B_127_124 1.A_25_11;1.A_27_13;1.A_28_14;1.A_29_15;1.A_30_16;1.A_33_19;1.A_52_38;1.A_57_43;1.A_58_44;1.A_68_54;1.A_69_55;1.A_70_56;1.A_71_57;1.A_72_58;1.A_85_71;1.A_86_72;1.A_87_73;1.A_88_74;1.A_90_76;1.A_126_112;1.A_222_187;1.B_123_120;1.B_124_121;1.B_127_124;1.B_128_125 15.0 1.11 12.0 0.93 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['71.12', '51.74'] ['8.25', '13.03'] ['33.60', '32.96'] ['0.00', '0.00'] ['-136.54', '103.10'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.26'] ['1.55'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.34'] ['-2.46'] ['111.43'] Fail GSH -345618 300 1K0B__F__GSH 0.854 0.226 50.81 1.0 20.0 1.0 C 356.0 F 2.0 . True 0.213;0.131;0.164;0.306;0.154;0.098;0.12;0.132;0.136;0.157;0.19;0.28;0.195;0.175;0.315;0.178;0.118;0.149;0.114;0.21;0.162;0.149;0.189;0.127;0.157;0.094;0.107;0.109;0.165;0.114;0.082;0.114;0.09;0.105;0.132;0.152;0.128;0.086;0.081;0.116;0.104;0.094;0.074;0.164;0.098;0.078;0.117 0.918;-0.303;0.119;2.415;0.086;-0.781;-0.587;-0.196;-0.774;-0.049;0.361;2.04;0.514;0.284;1.745;0.332;-0.617;-0.162;-0.562;0.353;0.035;0.016;0.653;-0.401;-0.394;-0.877;-0.563;-0.643;-0.015;-0.844;-1.136;-0.567;-0.951;-0.672;-0.196;0.067;-0.335;-1.209;-1.293;-0.816;-0.779;-0.877;-1.049;0.119;-1.133;-1.375;-0.881 0.953;0.953;0.943;0.909;0.925;0.98;0.959;0.955;0.95;0.952;0.902;0.772;0.932;0.91;0.732;0.898;0.957;0.951;0.953;0.893;0.93;0.953;0.952;0.962;0.936;0.973;0.973;0.979;0.962;0.97;0.982;0.961;0.974;0.984;0.958;0.921;0.964;0.974;0.981;0.968;0.961;0.974;0.977;0.92;0.959;0.97;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.7;20.93;21.18;16.88;19.93;22.53;21.36;20.95;23.49;21.41;21.86;22.38;22.78;23.35;24.2;21.54;25.32;25.35;27.15;28.22;26.75;28.1;30.73;31.73;30.69;30.63;30.65;33.39;33.41;33.13;33.72;34.55;37.6;31.37;28.22;27.48;27.36;26.49;27.88;27.65;26.49;27.95;26.84;27.58;27.57;27.01;28.53;27.86;28.58;31.01;34.32;35.81;36.13;27.02;24.63;23.28;23.34;20.52;18.81;17.53;18.15;20.87;23.97;26.24;24.57;26.02;14.1;12.6;15.66;16.42;13.28;8.64;12.34;33.88;34.82;37.11;36.61;33.62;34.02;34.75;34.3;46.29;50.36;52.18;51.73;52.12;54.44;54.89;53.81;55.07;53.47;54.46;53.39;54.36;55.36;55.31;54.66;54.16;54.53;53.91;59.23;60.3;59.84;59.93;62.41;64.02;65.23;64.38;65.57;65.69;59.81;60.35;58.19;57.61;63.96;67.9;71.75;74.96;75.07;74.52;75.56;40.09;36.21;35.24;33.61;33.63;30.39;27.38;29.0;25.56;28.81;27.03;22.72;21.31;21.18;18.95;19.56;20.56;19.65;20.42;22.63;22.07;23.74;23.94;22.21;23.39;25.15;25.05;25.1;24.18;24.59;24.84;24.13;26.18;25.41;25.07;24.79;28.47;33.74;38.86;44.13;44.57;42.97;44.0;22.04;19.34;18.44;19.72;20.89;20.09;19.24;16.6;14.32;16.49;17.0;12.21;12.53;12.54;17.25;19.28;19.83;19.1;20.0;14.62;15.26;15.71;15.3;17.07;18.62;17.67;18.57;19.94;19.13;19.23;19.16;20.22;19.13;15.71;17.16;17.39;15.99;18.92;25.28;28.52;30.24;29.42;15.55;16.5;15.16;15.06;15.52;17.92;15.23;12.97;12.9;12.81;11.86;9.9;10.9;12.65;9.83;11.11;11.14;14.22;15.46;11.16;9.48;9.32;11.9;14.33;13.44;13.06;13.14;13.53;14.11;15.88;17.27;12.22;13.22;15.05;16.08;14.59;15.03;15.55;17.25;18.47;19.64;19.9;21.35;22.98;26.72;17.25;18.03;17.81;19.07;16.06;16.75;16.88;16.29;16.05;17.19;17.12;15.87;17.37;15.81;16.5;18.4;22.9;22.14;21.08;20.85;23.04;25.44;24.79;23.12;23.29;24.01;24.62;23.48;23.43;22.48;13.86;14.81;14.54;16.02;13.11;14.49;14.08;14.24;15.03;11.58;11.07;5.61;10.44;9.6;9.43;8.03;14.02;13.89;15.21;17.42;11.91;9.89;8.57;9.88;8.94;9.76;9.41;15.53;15.72;16.48;16.01;17.86;20.95;21.83;25.7;23.41;15.58;14.81;17.56;19.17;14.2;15.95;13.73;20.07;21.71;22.98;22.68;22.92;23.48;24.91;26.07;26.7;28.63;26.18;24.8;23.79;24.33;26.47;28.03;29.78;28.51;26.56;29.05;14.4;15.24;15.13;16.34;14.27;12.98;13.61;13.9;14.82;10.35;12.93;20.0;19.25;18.46;17.85;19.21;20.3;20.95;23.89;20.26;18.08;16.37;17.11;17.39;15.72;14.32;14.24;14.07;15.96;14.17;17.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;11;7;6;8;9;5;10;8;9;12;9;11;12;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;5;15;6;12;12;10;8;7;5;11;12;10;12 11;6;10;6;5;7;8;4;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;4;14;5;11;11;9;7;6;4;10;11;9;11 11;6;10;6;5;7;8;4;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;4;14;5;11;11;9;7;6;4;10;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0B_C:PHE.23-.;1K0B_C:SER.24-.;1K0B_C:HIS.25-.;1K0B_C:SER.27-.;1K0B_C:ALA.28-.;1K0B_C:PRO.29-.;1K0B_C:ASN.30-.;1K0B_C:GLY.31-.;1K0B_C:LYS.33-.;1K0B_C:VAL.34-.;1K0B_C:LEU.50-.;1K0B_C:PHE.52-.;1K0B_C:ASN.53-.;1K0B_C:HIS.57-.;1K0B_C:ARG.58-.;1K0B_C:PHE.62-.;1K0B_C:ASN.66-.;1K0B_C:ASN.68-.;1K0B_C:ALA.69-.;1K0B_C:ARG.70-.;1K0B_C:VAL.71-.;1K0B_C:PRO.72-.;1K0B_C:ALA.73-.;1K0B_C:TRP.85-.;1K0B_C:GLU.86-.;1K0B_C:SER.87-.;1K0B_C:GLY.88-.;1K0B_C:ALA.89-.;1K0B_C:ILE.90-.;1K0B_C:GLN.125-.;1K0B_C:THR.126-.;1K0B_C:SER.127-.;1K0B_C:ALA.130-.;1K0B_C:PRO.131-.;1K0B_C:GLY.134-.;1K0B_C:TRP.222-.;1K0B_D:ALA.120-.;1K0B_D:PHE.123-.;1K0B_D:PHE.124-.;1K0B_D:GLN.125-.;1K0B_D:THR.126-.;1K0B_D:SER.127-.;1K0B_D:GLY.128-.;1K0B_D:HIS.129-.;1K0B_D:ARG.153-.;1K0B_D:GLU.157-.;1K0B_D:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 41.5;43.03;42.57;45.24;41.19;45.2;48.28;49.33;49.4;52.0;53.26;52.94;50.09;54.56;59.09;54.27;56.53;58.21;60.79;58.67 41.5;43.029998779296875;42.56999969482422;45.2400016784668;41.189998626708984;45.20000076293945;48.28000259399414;49.32999801635742;49.400001525878906;52.0;53.26000213623047;52.94000244140625;50.09000015258789;54.560001373291016;59.09000015258789;54.27000045776367;56.529998779296875;58.209999084472656;60.790000915527344;58.66999816894531 18.454999923706055;20.420000076293945;20.244999885559082;18.440000534057617;19.23500156402588;23.145000457763672;25.059999465942383;27.85999870300293;28.975000381469727;28.530000686645508;32.34000015258789;32.7400016784668;31.369998931884766;29.605000495910645;28.469999313354492;42.970001220703125;44.56999969482422;46.290000915527344;44.064998626708984;52.0 False 20.0 20.0 0.0 0.2763824462890625 0.733551025390625 2.5 0.26 0.21 17.21 0.41 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 4.19 8205.0 2.1870498464878168 28.39971120717829 25.030000686645508 2.5 2.5 1.6 1K0B True 0.05 False False 1K0B_GSH_F 1k0b 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.5 1k0b__2__1.C_1.D__1.F 1k0b 2 artifact 25 12 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.F C 2 1k0b__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 29.393900000000002;-4.6468;13.043650000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 12 1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_71_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_86_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.I C 3 1.C_71_65;1.C_87_81;1.C_57_51;1.C_70_64;1.C_33_27;1.C_88_82;1.C_86_80;1.D_127_125 1.C_25_19;1.C_27_21;1.C_28_22;1.C_29_23;1.C_30_24;1.C_31_25;1.C_33_27;1.C_52_46;1.C_57_51;1.C_68_62;1.C_69_63;1.C_70_64;1.C_71_65;1.C_72_66;1.C_85_79;1.C_86_80;1.C_87_81;1.C_88_82;1.C_126_120;1.C_130_124;1.C_222_216;1.D_123_121;1.D_124_122;1.D_127_125;1.D_128_126 15.0 1.37 12.0 0.78 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '116', '348'] ['58.80', '52.20', '76.58', '43.48'] ['18.15', '19.70', '38.30', '19.70'] ['22.30', '22.49', '6.69', '0.18'] ['0.00', '0.00', '2.59', '4.31'] ['-135.89', '98.92', '158.52', '146.23'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.26', '2.65'] ['1.55', '1.56'] ['HA32'] ['2.56'] ['0.40'] ['267'] Fail GSH -345628 310 5K0I__C__GSH 0.988 0.073 10.49 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.087;0.066;0.056;0.078;0.089;0.062;0.074;0.06;0.059;0.075;0.09;0.084;0.084;0.057;0.062;0.076;0.051;0.066;0.048;0.084;0.046;0.078;0.06 -0.312;-0.546;-0.769;-0.315;0.438;-0.369;-0.173;-0.511;-0.777;0.029;-0.083;0.07;0.448;-0.485;-0.6;-0.353;-0.575;-0.358;-0.694;0.448;-0.748;-0.279;nan 0.935;0.983;0.981;0.986;0.982;0.979;0.982;0.99;0.988;0.979;0.978;0.97;0.966;0.972;0.973;0.977;0.98;0.965;0.984;0.975;0.981;0.97;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.53;11.28;10.61;10.24;11.89;13.26;18.98;22.93;20.68;10.49;10.08;9.6;10.09;11.11;11.17;11.51;11.88;11.75;11.83;13.95;9.72;9.49;9.37;10.1;10.57;12.75;14.67;16.31;9.01;8.78;8.84;9.15;9.9;10.78;10.98;11.27;11.58;12.2;12.89;8.88;9.0;8.33;9.18;10.07;8.34;8.18;8.03;9.15;8.59;8.49;9.77;10.12;10.58;10.78;8.27;8.21;7.97;8.57;8.07;9.1;9.46;10.01;7.8;8.1;8.18;8.37;8.89;9.07;9.43;10.0;7.91;7.66;8.44;9.75;8.7;9.31;9.42;10.05;10.73;7.91;8.39;7.72;9.05;8.71;9.65;10.31;10.15;9.94;9.86;10.0;9.49;9.48;9.46;8.51;8.69;9.64;9.79;10.91;10.59;10.22;10.65;10.49;9.45;9.91;10.75;10.4;9.99;11.38;10.68;11.1;11.94;11.52;10.57;11.54;10.53;11.46;10.39;8.96;10.62;15.63;14.78;13.47;13.69;16.42;18.29;16.83;12.53;12.7;11.77;13.0;13.14;14.86;14.54;17.53;11.85;10.88;10.86;11.41;11.09;10.31;10.67;11.19;10.53;11.72;11.79;11.45;11.51;11.95;12.65;12.25;12.99;12.64;12.66;12.15;12.63;14.25;16.12;17.11;11.8;11.51;11.58;11.99;12.46;13.56;15.55;10.73;11.27;11.31;10.75;10.85;9.78;11.52;9.83;11.15;10.6;10.27;12.5;11.66;11.96;12.16;12.34;12.88;12.87;14.75;10.23;10.84;10.82;12.27;11.66;11.44;11.62;12.59;17.24;19.73;12.57;30.01;12.97;11.5;12.09;13.11;12.7;13.52;12.73;13.37;12.6;12.45;14.59;15.79;17.09;20.0;26.39;17.51;12.24;11.56;13.7;13.37;12.5;12.27;12.32;11.87;11.43;12.41;11.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5K0I_A:GLU.68-.;5K0I_A:ARG.69-.;5K0I_A:LEU.71-.;5K0I_A:ARG.72-.;5K0I_A:ALA.73-.;5K0I_A:HIS.74-.;5K0I_A:ASN.76-.;5K0I_A:ASP.77-.;5K0I_A:GLU.79-.;5K0I_A:THR.80-.;5K0I_A:ARG.112-.;5K0I_A:HIS.115-.;5K0I_A:TYR.119-.;5K0I_A:PRO.126-.;5K0I_A:ILE.127-.;5K0I_A:ARG.128-.;5K0I_A:SER.129-.;5K0I_A:VAL.130-.;5K0I_A:THR.131-.;5K0I_A:TYR.132-.;5K0I_A:THR.133-.;5K0I_A:GLN.136-.;5K0I_B:6PW..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.05;9.89;10.89;12.26;11.81;10.49;10.7;10.41;10.98;9.82;9.45;9.74;10.0;10.54;11.33;9.68;10.6;10.39;10.22;10.51 10.050000190734863;9.890000343322754;10.890000343322754;12.260000228881836;11.8100004196167;10.489999771118164;10.699999809265137;10.40999984741211;10.979999542236328;9.820000648498535;9.449999809265137;9.739999771118164;10.0;10.539999961853027;11.329999923706055;9.680000305175781;10.600000381469727;10.390000343322754;10.220000267028809;10.510000228881836 10.449999809265137;10.539999961853027;10.600000381469727;10.714999675750732;10.610000610351562;10.699999809265137;11.240000247955322;11.15000057220459;10.570000171661377;11.269999504089355;11.12000036239624;10.850000381469727;10.75;11.510000228881836;11.510000228881836;10.75;10.53499984741211;10.244999885559082;10.184999942779541;10.390000343322754 False 20.0 20.0 0.0 0.0971019268035888 0.5494353771209717 1.3 0.16 0.15 1.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.92 8.16 1489.0 0.8140318921060825 20.41276331318562 14.380000114440918 1.3 1.26 5K0I True 0.01 True True 5K0I_GSH_C 5k0i 2016-05-17 trimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 1.3 5k0i__1__1.A_2.A__1.B_1.C 5k0i 1 holo 47 19 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 5k0i__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.0691;8.908000000000001;30.195200000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 8 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.H A;A 2;6 1.A_76_69;1.A_79_72;1.A_128_121;1.A_119_112;2.A_40_33;2.A_74_67 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 2.59 12.0 1.27 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['6.18', '6.39'] ['1.35', '1.36'] ['CG1,CD1,N2'] ['471'] ['115.83'] ['1.73'] ['0.11'] ['2.34'] ['119.90'] Pass GSH -345632 314 5K0I__C__GSH 0.988 0.073 10.49 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.087;0.066;0.056;0.078;0.089;0.062;0.074;0.06;0.059;0.075;0.09;0.084;0.084;0.057;0.062;0.076;0.051;0.066;0.048;0.084;0.046;0.078;0.06 -0.312;-0.546;-0.769;-0.315;0.438;-0.369;-0.173;-0.511;-0.777;0.029;-0.083;0.07;0.448;-0.485;-0.6;-0.353;-0.575;-0.358;-0.694;0.448;-0.748;-0.279;nan 0.935;0.983;0.981;0.986;0.982;0.979;0.982;0.99;0.988;0.979;0.978;0.97;0.966;0.972;0.973;0.977;0.98;0.965;0.984;0.975;0.981;0.97;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.53;11.28;10.61;10.24;11.89;13.26;18.98;22.93;20.68;10.49;10.08;9.6;10.09;11.11;11.17;11.51;11.88;11.75;11.83;13.95;9.72;9.49;9.37;10.1;10.57;12.75;14.67;16.31;9.01;8.78;8.84;9.15;9.9;10.78;10.98;11.27;11.58;12.2;12.89;8.88;9.0;8.33;9.18;10.07;8.34;8.18;8.03;9.15;8.59;8.49;9.77;10.12;10.58;10.78;8.27;8.21;7.97;8.57;8.07;9.1;9.46;10.01;7.8;8.1;8.18;8.37;8.89;9.07;9.43;10.0;7.91;7.66;8.44;9.75;8.7;9.31;9.42;10.05;10.73;7.91;8.39;7.72;9.05;8.71;9.65;10.31;10.15;9.94;9.86;10.0;9.49;9.48;9.46;8.51;8.69;9.64;9.79;10.91;10.59;10.22;10.65;10.49;9.45;9.91;10.75;10.4;9.99;11.38;10.68;11.1;11.94;11.52;10.57;11.54;10.53;11.46;10.39;8.96;10.62;15.63;14.78;13.47;13.69;16.42;18.29;16.83;12.53;12.7;11.77;13.0;13.14;14.86;14.54;17.53;11.85;10.88;10.86;11.41;11.09;10.31;10.67;11.19;10.53;11.72;11.79;11.45;11.51;11.95;12.65;12.25;12.99;12.64;12.66;12.15;12.63;14.25;16.12;17.11;11.8;11.51;11.58;11.99;12.46;13.56;15.55;10.73;11.27;11.31;10.75;10.85;9.78;11.52;9.83;11.15;10.6;10.27;12.5;11.66;11.96;12.16;12.34;12.88;12.87;14.75;10.23;10.84;10.82;12.27;11.66;11.44;11.62;12.59;17.24;19.73;12.57;30.01;12.97;11.5;12.09;13.11;12.7;13.52;12.73;13.37;12.6;12.45;14.59;15.79;17.09;20.0;26.39;17.51;12.24;11.56;13.7;13.37;12.5;12.27;12.32;11.87;11.43;12.41;11.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5K0I_A:GLU.68-.;5K0I_A:ARG.69-.;5K0I_A:LEU.71-.;5K0I_A:ARG.72-.;5K0I_A:ALA.73-.;5K0I_A:HIS.74-.;5K0I_A:ASN.76-.;5K0I_A:ASP.77-.;5K0I_A:GLU.79-.;5K0I_A:THR.80-.;5K0I_A:ARG.112-.;5K0I_A:HIS.115-.;5K0I_A:TYR.119-.;5K0I_A:PRO.126-.;5K0I_A:ILE.127-.;5K0I_A:ARG.128-.;5K0I_A:SER.129-.;5K0I_A:VAL.130-.;5K0I_A:THR.131-.;5K0I_A:TYR.132-.;5K0I_A:THR.133-.;5K0I_A:GLN.136-.;5K0I_B:6PW..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.05;9.89;10.89;12.26;11.81;10.49;10.7;10.41;10.98;9.82;9.45;9.74;10.0;10.54;11.33;9.68;10.6;10.39;10.22;10.51 10.050000190734863;9.890000343322754;10.890000343322754;12.260000228881836;11.8100004196167;10.489999771118164;10.699999809265137;10.40999984741211;10.979999542236328;9.820000648498535;9.449999809265137;9.739999771118164;10.0;10.539999961853027;11.329999923706055;9.680000305175781;10.600000381469727;10.390000343322754;10.220000267028809;10.510000228881836 10.449999809265137;10.539999961853027;10.600000381469727;10.714999675750732;10.610000610351562;10.699999809265137;11.240000247955322;11.15000057220459;10.570000171661377;11.269999504089355;11.12000036239624;10.850000381469727;10.75;11.510000228881836;11.510000228881836;10.75;10.53499984741211;10.244999885559082;10.184999942779541;10.390000343322754 False 20.0 20.0 0.0 0.0971019268035888 0.5494353771209717 1.3 0.16 0.15 1.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.92 8.16 1489.0 0.8140318921060825 20.41276331318562 14.380000114440918 1.3 1.26 5K0I True 0.01 True True 5K0I_GSH_C 5k0i 2016-05-17 trimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 1.3 5k0i__1__2.A_3.A__2.B_2.C 5k0i 1 holo 47 19 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 5k0i__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.7491;2.53395;30.195200000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 8 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.H A;A 2;6 2.A_79_72;2.A_76_69;2.A_119_112;2.A_128_121;3.A_40_33;3.A_74_67 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 2.59 12.0 1.27 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['6.18', '6.39'] ['1.35', '1.36'] ['CG1,CD1,N2'] ['471'] ['115.83'] ['1.73'] ['0.11'] ['2.34'] ['119.90'] Pass GSH -345636 318 5K0I__C__GSH 0.988 0.073 10.49 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.087;0.066;0.056;0.078;0.089;0.062;0.074;0.06;0.059;0.075;0.09;0.084;0.084;0.057;0.062;0.076;0.051;0.066;0.048;0.084;0.046;0.078;0.06 -0.312;-0.546;-0.769;-0.315;0.438;-0.369;-0.173;-0.511;-0.777;0.029;-0.083;0.07;0.448;-0.485;-0.6;-0.353;-0.575;-0.358;-0.694;0.448;-0.748;-0.279;nan 0.935;0.983;0.981;0.986;0.982;0.979;0.982;0.99;0.988;0.979;0.978;0.97;0.966;0.972;0.973;0.977;0.98;0.965;0.984;0.975;0.981;0.97;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.53;11.28;10.61;10.24;11.89;13.26;18.98;22.93;20.68;10.49;10.08;9.6;10.09;11.11;11.17;11.51;11.88;11.75;11.83;13.95;9.72;9.49;9.37;10.1;10.57;12.75;14.67;16.31;9.01;8.78;8.84;9.15;9.9;10.78;10.98;11.27;11.58;12.2;12.89;8.88;9.0;8.33;9.18;10.07;8.34;8.18;8.03;9.15;8.59;8.49;9.77;10.12;10.58;10.78;8.27;8.21;7.97;8.57;8.07;9.1;9.46;10.01;7.8;8.1;8.18;8.37;8.89;9.07;9.43;10.0;7.91;7.66;8.44;9.75;8.7;9.31;9.42;10.05;10.73;7.91;8.39;7.72;9.05;8.71;9.65;10.31;10.15;9.94;9.86;10.0;9.49;9.48;9.46;8.51;8.69;9.64;9.79;10.91;10.59;10.22;10.65;10.49;9.45;9.91;10.75;10.4;9.99;11.38;10.68;11.1;11.94;11.52;10.57;11.54;10.53;11.46;10.39;8.96;10.62;15.63;14.78;13.47;13.69;16.42;18.29;16.83;12.53;12.7;11.77;13.0;13.14;14.86;14.54;17.53;11.85;10.88;10.86;11.41;11.09;10.31;10.67;11.19;10.53;11.72;11.79;11.45;11.51;11.95;12.65;12.25;12.99;12.64;12.66;12.15;12.63;14.25;16.12;17.11;11.8;11.51;11.58;11.99;12.46;13.56;15.55;10.73;11.27;11.31;10.75;10.85;9.78;11.52;9.83;11.15;10.6;10.27;12.5;11.66;11.96;12.16;12.34;12.88;12.87;14.75;10.23;10.84;10.82;12.27;11.66;11.44;11.62;12.59;17.24;19.73;12.57;30.01;12.97;11.5;12.09;13.11;12.7;13.52;12.73;13.37;12.6;12.45;14.59;15.79;17.09;20.0;26.39;17.51;12.24;11.56;13.7;13.37;12.5;12.27;12.32;11.87;11.43;12.41;11.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;30 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5K0I_A:GLU.68-.;5K0I_A:ARG.69-.;5K0I_A:LEU.71-.;5K0I_A:ARG.72-.;5K0I_A:ALA.73-.;5K0I_A:HIS.74-.;5K0I_A:ASN.76-.;5K0I_A:ASP.77-.;5K0I_A:GLU.79-.;5K0I_A:THR.80-.;5K0I_A:ARG.112-.;5K0I_A:HIS.115-.;5K0I_A:TYR.119-.;5K0I_A:PRO.126-.;5K0I_A:ILE.127-.;5K0I_A:ARG.128-.;5K0I_A:SER.129-.;5K0I_A:VAL.130-.;5K0I_A:THR.131-.;5K0I_A:TYR.132-.;5K0I_A:THR.133-.;5K0I_A:GLN.136-.;5K0I_B:6PW..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.05;9.89;10.89;12.26;11.81;10.49;10.7;10.41;10.98;9.82;9.45;9.74;10.0;10.54;11.33;9.68;10.6;10.39;10.22;10.51 10.050000190734863;9.890000343322754;10.890000343322754;12.260000228881836;11.8100004196167;10.489999771118164;10.699999809265137;10.40999984741211;10.979999542236328;9.820000648498535;9.449999809265137;9.739999771118164;10.0;10.539999961853027;11.329999923706055;9.680000305175781;10.600000381469727;10.390000343322754;10.220000267028809;10.510000228881836 10.449999809265137;10.539999961853027;10.600000381469727;10.714999675750732;10.610000610351562;10.699999809265137;11.240000247955322;11.15000057220459;10.570000171661377;11.269999504089355;11.12000036239624;10.850000381469727;10.75;11.510000228881836;11.510000228881836;10.75;10.53499984741211;10.244999885559082;10.184999942779541;10.390000343322754 False 20.0 20.0 0.0 0.0971019268035888 0.5494353771209717 1.3 0.16 0.15 1.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.92 8.16 1489.0 0.8140318921060825 20.41276331318562 14.380000114440918 1.3 1.26 5K0I True 0.01 True True 5K0I_GSH_C 5k0i 2016-05-17 trimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 1.3 5k0i__1__1.A_3.A__3.B_3.C 5k0i 1 holo 47 19 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 5k0i__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.6799999999999997;-11.44195;30.195200000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 8 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;3.B A;A 6;2 3.A_79_72;3.A_76_69;3.A_128_121;3.A_119_112;1.A_74_67;1.A_40_33 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_132_125;3.A_133_126 15.0 2.59 12.0 1.27 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['6.18', '6.39'] ['1.35', '1.36'] ['CG1,CD1,N2'] ['471'] ['115.83'] ['1.73'] ['0.11'] ['2.34'] ['119.90'] Pass GSH -345648 330 1K0C__H__GSH 0.883 0.213 54.63 1.0 20.0 1.0 D 358.0 H 3.0 . True 0.098;0.096;0.105;0.135;0.094;0.121;0.095;0.192;0.11;0.1;0.099;0.193;0.145;0.148;0.204;0.169;0.106;0.167;0.125;0.143;0.192;0.166;0.19;0.243;0.166;0.333;0.167;0.132;0.116;0.141;0.196;0.1;0.082;0.143;0.157;0.099;0.103;0.084;0.121;0.116;0.149;0.11;0.095;0.096;0.113;0.095;0.12;0.094 -0.822;-1.042;-0.891;-0.558;-0.942;-0.458;-0.74;0.54;-0.973;-1.102;-1.119;0.583;-0.085;-0.122;0.831;0.329;-0.656;0.103;-0.299;-0.255;-0.081;0.102;0.361;1.42;0.149;1.984;0.147;-0.411;-0.646;-0.125;0.167;-1.003;-1.031;-0.092;-0.149;-0.925;-1.065;-1.033;-0.357;-0.53;-0.283;-0.898;-0.925;-0.846;-0.579;-0.828;-0.372;-1.019 0.988;0.981;0.98;0.975;0.98;0.977;0.973;0.933;0.94;0.963;0.967;0.96;0.962;0.963;0.901;0.946;0.973;0.896;0.952;0.941;0.979;0.957;0.906;0.87;0.88;0.635;0.925;0.939;0.95;0.962;0.87;0.968;0.98;0.946;0.958;0.97;0.973;0.975;0.943;0.97;0.984;0.979;0.973;0.976;0.973;0.969;0.984;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.14;18.44;19.14;19.32;21.33;20.17;20.5;20.28;20.64;20.78;20.7;18.54;20.88;15.36;19.98;19.47;19.02;19.57;20.2;21.48;19.78;20.43;21.65;21.02;23.34;23.29;24.55;18.54;19.5;19.45;21.59;19.21;18.29;23.03;23.4;20.26;19.93;21.33;22.46;21.69;21.44;18.93;23.06;22.48;24.58;23.58;24.91;24.97;28.8;23.87;23.3;24.68;24.32;24.66;26.17;25.67;22.18;31.92;37.15;40.21;39.74;39.63;40.79;23.31;24.18;25.86;23.44;24.87;22.01;22.1;23.12;21.53;20.1;19.46;26.62;24.23;22.16;20.81;25.47;30.17;31.64;31.77;33.43;27.05;27.72;29.06;27.97;26.97;26.85;26.21;29.18;30.37;30.12;30.21;29.47;29.47;30.24;28.86;30.38;32.39;33.01;32.62;32.89;32.16;32.18;30.74;31.17;31.1;31.31;29.27;28.77;32.98;34.82;35.18;35.53;36.37;36.5;36.72;35.76;35.72;34.82;39.1;39.91;39.47;42.27;40.41;44.45;37.07;33.3;30.77;31.73;30.28;28.49;28.27;30.11;30.47;27.24;27.18;26.88;31.36;31.49;30.27;27.96;35.6;39.43;41.87;41.82;29.14;27.73;25.8;24.85;26.2;27.87;27.08;28.17;30.25;32.54;31.44;31.92;32.57;31.05;31.38;25.54;24.57;22.53;19.01;26.87;27.99;29.15;27.98;27.46;21.99;22.7;23.36;22.27;22.92;22.15;20.57;41.79;44.58;47.56;47.44;43.03;43.27;42.61;43.24;56.95;59.95;60.81;60.55;62.25;64.9;65.48;66.86;66.49;67.45;66.95;65.75;66.9;67.68;68.08;66.94;68.87;68.89;69.46;69.46;69.98;68.47;69.56;68.96;69.08;71.03;74.18;76.89;79.16;80.0;80.0;80.0;59.46;57.26;56.38;55.78;55.26;53.52;53.09;52.6;51.94;51.49;51.36;42.27;39.52;36.58;35.88;39.68;39.9;41.52;40.86;29.94;30.0;30.41;29.5;28.73;27.48;29.13;26.71;32.0;34.85;35.3;36.1;35.67;35.6;35.48;34.98;34.52;35.82;40.04;45.57;50.08;50.98;51.27;50.88;33.06;30.84;29.55;28.32;29.98;28.3;28.67;29.46;28.67;30.57;30.88;27.27;28.18;28.03;31.26;30.65;31.02;31.84;29.33;25.87;24.62;26.51;24.4;25.65;27.24;24.11;27.05;26.72;26.1;27.41;27.1;25.95;25.71;25.31;25.72;25.97;26.1;26.09;27.07;27.4;25.7;26.73;24.63;23.4;21.85;24.38;24.62;26.08;26.17;27.32;22.87;22.07;22.65;22.9;21.15;17.9;22.23;21.08;21.69;21.22;19.6;20.75;21.39;23.33;18.81;20.82;20.8;20.58;19.36;21.42;22.74;20.62;20.03;18.79;19.75;18.34;18.32;20.9;21.46;24.63;26.2;23.62;18.99;20.9;22.86;24.23;20.3;21.62;20.54;23.84;25.74;25.52;26.58;26.99;29.35;18.76;17.37;18.67;20.39;16.45;18.93;18.28;21.06;21.05;16.87;17.25;17.95;22.11;21.25;23.68;22.86;26.54;26.01;25.15;25.35;24.6;24.66;24.19;23.96;24.31;24.53;24.26;25.31;26.65;26.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;12;12;10;8;7;5;11;12;10;12;12;7;11;7;6;8;9;5;12;10;8;9;12;11;12;12;9;9;6;12;8;8;6;9;15;10;7;5;6;9;10;8;7;6;8;5;15 5;11;11;9;7;6;4;10;11;9;11;11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;11;8;8;5;11;7;7;5;8;14;9;6;4;5;8;9;7;6;5;7;4;14 5;11;11;9;7;6;4;10;11;9;11;11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;11;8;8;5;11;7;7;5;8;14;9;6;4;5;8;9;7;6;5;7;4;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0C_C:ALA.120-.;1K0C_C:PHE.123-.;1K0C_C:PHE.124-.;1K0C_C:GLN.125-.;1K0C_C:THR.126-.;1K0C_C:SER.127-.;1K0C_C:GLY.128-.;1K0C_C:HIS.129-.;1K0C_C:ARG.153-.;1K0C_C:GLU.157-.;1K0C_C:ARG.160-.;1K0C_D:PHE.23-.;1K0C_D:SER.24-.;1K0C_D:HIS.25-.;1K0C_D:SER.27-.;1K0C_D:ALA.28-.;1K0C_D:PRO.29-.;1K0C_D:ASN.30-.;1K0C_D:GLY.31-.;1K0C_D:PHE.32-.;1K0C_D:LYS.33-.;1K0C_D:VAL.34-.;1K0C_D:LEU.50-.;1K0C_D:PHE.52-.;1K0C_D:HIS.57-.;1K0C_D:ARG.58-.;1K0C_D:PHE.62-.;1K0C_D:ASN.66-.;1K0C_D:ASN.68-.;1K0C_D:ALA.69-.;1K0C_D:ARG.70-.;1K0C_D:VAL.71-.;1K0C_D:PRO.72-.;1K0C_D:ALA.73-.;1K0C_D:ILE.84-.;1K0C_D:TRP.85-.;1K0C_D:GLU.86-.;1K0C_D:SER.87-.;1K0C_D:GLY.88-.;1K0C_D:ALA.89-.;1K0C_D:ILE.90-.;1K0C_D:GLN.125-.;1K0C_D:THR.126-.;1K0C_D:SER.127-.;1K0C_D:ALA.130-.;1K0C_D:PRO.131-.;1K0C_D:GLY.134-.;1K0C_D:TRP.222-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 39.71;40.64;39.99;33.84;38.62;44.67;50.12;54.27;55.49;57.2;59.95;60.73;58.12;60.82;64.54;63.44;66.32;67.79;68.33;68.1 39.709999084472656;40.63999938964844;39.9900016784668;33.84000015258789;38.619998931884766;44.66999816894531;50.119998931884766;54.27000045776367;55.4900016784668;57.20000076293945;59.95000076293945;60.72999954223633;58.119998931884766;60.81999969482422;64.54000091552734;63.44000244140625;66.31999969482422;67.78999328613281;68.33000183105469;68.0999984741211 24.27500057220459;26.720001220703125;26.100000381469727;27.40999984741211;24.90999984741211;27.755000114440918;30.270000457763672;31.35999870300293;33.060001373291016;34.52000045776367;35.81999969482422;36.61000061035156;36.369998931884766;35.480003356933594;31.35999870300293;40.22500038146973;50.930002212524414;57.20000076293945;59.95000076293945;50.980003356933594 False 20.0 20.0 0.0 0.2787630558013916 1.3662161827087402 2.5 0.27 0.21 15.74 0.33 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.94 4.07 7899.0 2.211780263365474 36.17419806817375 31.85999870300293 2.5 2.5 ? 1K0C True 0.06 False False 1K0C_GSH_H 1k0c 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.5 1k0c__2__1.C_1.D__1.H 1k0c 2 artifact 24 10 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.H D 3 1k0c__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 25.9218;0.23549999999999996;-6.6882 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 10 1.D_86_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_86_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.L D 4 1.D_70_64;1.D_86_80;1.D_88_82;1.D_87_81;1.D_71_65;1.D_33_27;1.C_127_121 1.C_123_117;1.C_124_118;1.C_127_121;1.C_128_122;1.D_27_21;1.D_28_22;1.D_29_23;1.D_30_24;1.D_31_25;1.D_33_27;1.D_52_46;1.D_57_51;1.D_68_62;1.D_69_63;1.D_70_64;1.D_71_65;1.D_72_66;1.D_85_79;1.D_86_80;1.D_87_81;1.D_88_82;1.D_126_120;1.D_130_124;1.D_222_198 15.0 0.89 12.0 0.8 15.0 Fail GSH -350915 80 1GRA__D__GSH 0.97 0.102 25.46 1.0 20.0 1.0 A 481.0 D 4.0 . True 0.063;0.062;0.06;0.061;0.076;0.074;0.07;0.059;0.055;0.08;0.063;0.079;0.058;0.077;0.057;0.054;0.068;0.066;0.068;0.058;0.059;0.061;0.056;0.06;0.076;0.059;0.057;0.064;0.06;0.058;0.056;0.059;0.135 -0.882;-0.899;-1.062;-0.916;-0.663;-1.099;-0.857;-1.079;-1.136;-0.996;-1.247;-0.998;-0.966;-0.646;-1.155;-1.176;-1.123;-1.0;-0.856;-1.325;-1.037;-1.199;-1.462;-1.22;-0.841;-1.401;-1.155;-0.949;-1.395;-1.08;-1.35;nan;nan 0.989;0.991;0.976;0.986;0.986;0.985;0.98;0.991;0.992;0.973;0.981;0.981;0.987;0.983;0.987;0.995;0.984;0.983;0.985;0.987;0.989;0.98;0.985;0.974;0.974;0.985;0.988;0.985;0.987;0.99;0.986;0.987;0.896 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.14;13.48;22.14;15.45;10.3;7.79;17.38;12.79;9.37;9.95;13.45;11.02;11.23;14.56;8.13;9.12;14.15;14.63;8.77;13.76;18.53;11.09;16.31;11.78;28.93;16.47;10.79;11.88;19.21;20.72;11.54;16.0;17.24;12.04;10.49;11.96;8.23;15.79;13.75;7.02;9.87;8.93;14.15;12.68;15.98;9.48;10.34;11.3;18.17;11.87;12.84;18.1;28.65;35.65;38.7;31.27;35.98;12.72;10.76;8.37;13.31;9.06;11.18;13.44;18.65;26.13;27.64;19.17;12.84;18.94;15.8;17.33;23.31;24.32;29.19;19.32;12.16;12.66;17.26;19.28;14.13;11.52;19.85;15.0;13.51;13.32;14.07;10.3;18.14;15.3;17.32;13.48;10.73;17.1;12.97;9.5;11.98;7.48;8.64;5.88;12.58;16.38;14.19;16.97;6.05;7.51;15.27;14.09;8.83;14.15;15.98;10.27;9.52;9.61;15.35;10.54;6.79;14.21;17.0;11.78;8.36;11.51;14.2;12.69;13.05;9.63;10.71;7.06;14.69;10.01;8.5;6.79;10.26;12.36;13.82;14.67;14.37;23.51;17.59;14.5;18.32;9.15;26.87;21.92;14.39;12.74;8.1;14.5;7.72;18.06;15.78;16.48;11.55;10.34;11.8;14.2;14.16;15.66;26.42;15.37;35.92;24.94;28.09;34.81;21.28;10.17;20.73;16.75;15.42;25.9;29.27;18.55;10.68;14.58;23.08;18.64;9.95;17.68;18.54;14.07;13.17;5.0;11.72;13.49;7.22;11.0;8.28;11.36;9.08;22.82;11.92;7.63;9.38;7.99;9.32;15.4;11.51;13.38;12.95;8.6;8.26;11.87;9.42;8.49;13.3;11.87;8.32;9.81;10.34;14.8;9.85;8.22;10.54;10.49;12.47;19.27;11.71;13.86;8.9;13.49;12.68;13.27;13.42;11.04;13.15;13.25;12.44;9.99;14.83;13.91;14.78;15.62;20.44;17.96;16.81;18.72;15.3;12.23;18.05;21.39;5.0;5.0;7.6;5.0;7.72;12.52;8.14;13.03;10.27;5.97;11.26;10.44;10.04;9.3;10.18;5.0;9.74;5.51;11.31;9.71;9.89;9.37;11.61;10.12;10.85;10.54;14.58;9.03;21.74;14.51;8.57;13.6;25.26;26.65;25.61;26.22;21.28;22.26;26.67;29.0;23.77;26.42;31.69;40.49;26.29;43.57;33.19;42.7;54.7;63.86;56.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;7;8;8;13;9;13;9;9;8;8;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;8;5;11;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;8;5;11;53;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GRA_A:GLY.28-.;1GRA_A:GLY.29-.;1GRA_A:SER.30-.;1GRA_A:GLY.31-.;1GRA_A:GLY.32-.;1GRA_A:LEU.33-.;1GRA_A:ALA.34-.;1GRA_A:SER.35-.;1GRA_A:ALA.36-.;1GRA_A:ARG.37-.;1GRA_A:ARG.38-.;1GRA_A:LEU.54-.;1GRA_A:GLY.55-.;1GRA_A:GLY.56-.;1GRA_A:THR.57-.;1GRA_A:CYS.58-.;1GRA_A:VAL.59-.;1GRA_A:ASN.60-.;1GRA_A:CYS.63-.;1GRA_A:VAL.64-.;1GRA_A:PRO.65-.;1GRA_A:TYR.106-.;1GRA_A:LEU.110-.;1GRA_A:TYR.114-.;1GRA_A:ASN.117-.;1GRA_A:LEU.118-.;1GRA_A:THR.339-.;1GRA_A:PRO.340-.;1GRA_A:ILE.343-.;1GRA_A:ALA.344-.;1GRA_A:ARG.347-.;1GRA_B:FAD..-.;1GRA_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 24.68;27.58;23.27;27.75;26.95;21.19;17.62;22.13;19.98;26.23;20.82;24.96;29.73;28.6;25.74;24.47;22.02;29.98;32.07;33.43 24.68000030517578;27.579999923706055;23.270000457763672;27.75;26.94999885559082;21.190000534057617;17.6200008392334;22.130001068115234;19.979999542236328;26.23000144958496;20.81999969482422;24.959999084472656;29.73000144958496;28.600000381469727;25.740001678466797;24.469999313354492;22.020000457763672;29.979999542236328;32.06999969482422;33.43000030517578 28.800000190734863;26.420000076293945;24.959999084472656;26.59000015258789;19.979999542236328;25.740001678466797;25.98500156402588;23.770000457763672;19.270000457763672;21.235000610351562;17.31999969482422;17.100000381469727;15.184999942779541;17.18000030517578;17.260000228881836;19.27500057220459;17.105000495910645;19.270000457763672;17.5;24.469999313354492 False 20.0 20.0 0.0 0.2490541934967041 1.2949299812316897 2.0 NotAvailable 0.16 6.5 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.08 0.22 4149.0 1.887477233986822 22.639737343437616 18.959999084472656 2.0 1GRA True False False 1GRA_GSH_D 1gra 1992-12-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.0 1gra__1__1.A_2.A__1.D_1.E 1gra 1 artifact 43 21 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.D;1.E A;A 4;4 1gra__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 62.47500000000001;39.60705;21.980400000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 22 14 1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.F;2.F;1.E A;A;A 5;5;4 1.A_37_19;1.A_347_329;1.A_114_96;2.A_473_455;2.A_476_458 1.A_29_11;1.A_30_12;1.A_33_15;1.A_34_16;1.A_37_19;1.A_55_37;1.A_58_40;1.A_59_41;1.A_63_45;1.A_64_46;1.A_110_92;1.A_114_96;1.A_339_321;1.A_340_322;1.A_343_325;1.A_347_329;2.A_406_388;2.A_465_447;2.A_467_449;2.A_472_454;2.A_473_455;2.A_476_458 14.0 0.78 18.0 1.13 23.0 ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['1.19'] ['-3.11'] ['106.10'] ['HB23', 'HG12'] ['1.95', '2.14'] ['0.66', '0.46'] ['8', '24'] Fail GSH -350916 81 1GRA__E__GSH 0.896 0.135 33.01 1.0 20.0 1.0 A 482.0 E 4.0 . True 0.08;0.054;0.068;0.068;0.058;0.067;0.062;0.061;0.073;0.056;0.07;0.055;0.075;0.06;0.076;0.088;0.057;0.06;0.073;0.102 -0.996;-1.176;-1.123;-0.856;-1.325;-1.3;-1.063;-1.199;-1.099;-1.462;-0.937;-1.136;-1.088;-1.22;-0.841;-1.012;-1.155;-1.395;-1.13;nan 0.973;0.995;0.984;0.985;0.987;0.99;0.98;0.98;0.982;0.985;0.981;0.98;0.981;0.974;0.974;0.967;0.988;0.987;0.985;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.34;11.3;18.17;11.87;12.84;18.1;28.65;35.65;38.7;31.27;35.98;13.48;10.73;17.1;12.97;9.5;11.98;7.48;8.64;5.88;12.58;16.38;14.19;16.97;9.52;9.61;15.35;10.54;6.79;14.21;17.0;11.78;8.36;11.51;14.2;12.69;13.05;5.69;5.0;11.94;10.29;6.08;12.47;7.86;5.09;12.18;10.94;6.23;5.58;13.94;8.33;17.31;17.98;13.4;10.26;12.36;13.82;14.67;14.37;23.51;17.59;14.5;18.32;9.15;26.87;21.92;13.98;10.15;18.83;10.85;11.92;9.29;16.39;19.56;30.96;19.76;17.59;14.39;12.74;8.1;14.5;7.72;18.06;15.78;16.48;7.84;9.21;20.93;18.79;11.4;24.72;18.75;23.03;13.92;12.45;16.83;12.42;13.27;17.51;12.01;13.97;17.86;16.92;14.57;14.19;23.0;11.55;10.34;11.8;14.2;14.16;15.66;26.42;15.37;35.92;24.94;28.09;34.81;21.28;10.17;20.73;16.75;15.42;25.9;29.27;18.55;15.71;17.79;33.56;28.46;22.68;35.39;45.91;52.25;63.9;13.17;5.0;11.72;13.49;7.22;11.0;8.28;9.32;15.4;11.51;13.38;12.95;8.6;8.26;11.87;8.35;7.57;20.79;13.71;9.52;7.33;10.5;10.51;11.5;24.68;27.58;23.27;27.75;26.95;21.19;17.62;22.13;19.98;26.23;20.82;24.96;29.73;28.6;25.74;24.47;22.02;29.98;32.07;33.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;8;7;8;10;9;13;12;9;9;6;9;13;9;10;8;9;10;20 11;6;7;6;7;9;8;12;11;8;8;5;8;12;8;9;7;8;9;20 11;6;7;6;7;9;8;12;11;8;8;5;8;12;8;9;7;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GRA_A:ARG.37-.;1GRA_A:CYS.58-.;1GRA_A:VAL.59-.;1GRA_A:CYS.63-.;1GRA_A:VAL.64-.;1GRA_A:LYS.67-.;1GRA_A:ASN.71-.;1GRA_A:TYR.106-.;1GRA_A:ARG.109-.;1GRA_A:LEU.110-.;1GRA_A:ASN.111-.;1GRA_A:ALA.112-.;1GRA_A:ILE.113-.;1GRA_A:TYR.114-.;1GRA_A:ASN.117-.;1GRA_A:LYS.120-.;1GRA_A:THR.339-.;1GRA_A:ILE.343-.;1GRA_A:GLU.442-.;1GRA_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 13.6;25.26;26.65;25.61;26.22;21.28;22.26;26.67;29.0;23.77;26.42;31.69;40.49;26.29;43.57;33.19;42.7;54.7;63.86;56.88 13.600000381469727;25.260000228881836;26.649999618530273;25.610000610351562;26.220001220703125;21.280000686645508;22.260000228881836;26.670000076293945;29.0;23.770000457763672;26.420000076293945;31.690000534057617;40.4900016784668;26.290000915527344;43.56999969482422;33.189998626708984;42.70000076293945;54.70000076293945;63.86000061035156;56.880001068115234 26.260001182556152;26.255001068115234;25.260000228881836;23.015000343322754;24.515000343322754;26.869998931884766;26.420000076293945;26.355000495910645;26.355000495910645;26.23000144958496;26.220001220703125;25.260000228881836;25.98000144958496;23.770000457763672;24.469999313354492;24.8100004196167;24.940000534057617;26.420000076293945;28.545000076293945;26.420000076293945 False 20.0 20.0 0.0 0.1619365215301513 1.2949299812316897 2.0 NotAvailable 0.16 6.5 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.08 0.22 4149.0 1.887477233986822 22.639737343437616 18.959999084472656 2.0 1GRA True False False 1GRA_GSH_E 1gra 1992-12-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.0 1gra__1__1.A_2.A__1.D_1.E 1gra 1 artifact 43 21 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.D;1.E A;A 4;4 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1.A_406_388;1.A_465_447;1.A_467_449;1.A_472_454;1.A_473_455;1.A_476_458;2.A_29_11;2.A_30_12;2.A_33_15;2.A_34_16;2.A_37_19;2.A_55_37;2.A_58_40;2.A_59_41;2.A_63_45;2.A_64_46;2.A_110_92;2.A_114_96;2.A_339_321;2.A_340_322;2.A_343_325;2.A_347_329 14.0 0.78 18.0 1.13 23.0 ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['1.19'] ['-3.11'] ['106.10'] ['HB23', 'HG12'] ['1.95', '2.14'] ['0.66', '0.46'] ['8', '24'] Fail GSH -350918 83 1GRA__E__GSH 0.896 0.135 33.01 1.0 20.0 1.0 A 482.0 E 4.0 . True 0.08;0.054;0.068;0.068;0.058;0.067;0.062;0.061;0.073;0.056;0.07;0.055;0.075;0.06;0.076;0.088;0.057;0.06;0.073;0.102 -0.996;-1.176;-1.123;-0.856;-1.325;-1.3;-1.063;-1.199;-1.099;-1.462;-0.937;-1.136;-1.088;-1.22;-0.841;-1.012;-1.155;-1.395;-1.13;nan 0.973;0.995;0.984;0.985;0.987;0.99;0.98;0.98;0.982;0.985;0.981;0.98;0.981;0.974;0.974;0.967;0.988;0.987;0.985;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.34;11.3;18.17;11.87;12.84;18.1;28.65;35.65;38.7;31.27;35.98;13.48;10.73;17.1;12.97;9.5;11.98;7.48;8.64;5.88;12.58;16.38;14.19;16.97;9.52;9.61;15.35;10.54;6.79;14.21;17.0;11.78;8.36;11.51;14.2;12.69;13.05;5.69;5.0;11.94;10.29;6.08;12.47;7.86;5.09;12.18;10.94;6.23;5.58;13.94;8.33;17.31;17.98;13.4;10.26;12.36;13.82;14.67;14.37;23.51;17.59;14.5;18.32;9.15;26.87;21.92;13.98;10.15;18.83;10.85;11.92;9.29;16.39;19.56;30.96;19.76;17.59;14.39;12.74;8.1;14.5;7.72;18.06;15.78;16.48;7.84;9.21;20.93;18.79;11.4;24.72;18.75;23.03;13.92;12.45;16.83;12.42;13.27;17.51;12.01;13.97;17.86;16.92;14.57;14.19;23.0;11.55;10.34;11.8;14.2;14.16;15.66;26.42;15.37;35.92;24.94;28.09;34.81;21.28;10.17;20.73;16.75;15.42;25.9;29.27;18.55;15.71;17.79;33.56;28.46;22.68;35.39;45.91;52.25;63.9;13.17;5.0;11.72;13.49;7.22;11.0;8.28;9.32;15.4;11.51;13.38;12.95;8.6;8.26;11.87;8.35;7.57;20.79;13.71;9.52;7.33;10.5;10.51;11.5;24.68;27.58;23.27;27.75;26.95;21.19;17.62;22.13;19.98;26.23;20.82;24.96;29.73;28.6;25.74;24.47;22.02;29.98;32.07;33.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;8;7;8;10;9;13;12;9;9;6;9;13;9;10;8;9;10;20 11;6;7;6;7;9;8;12;11;8;8;5;8;12;8;9;7;8;9;20 11;6;7;6;7;9;8;12;11;8;8;5;8;12;8;9;7;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GRA_A:ARG.37-.;1GRA_A:CYS.58-.;1GRA_A:VAL.59-.;1GRA_A:CYS.63-.;1GRA_A:VAL.64-.;1GRA_A:LYS.67-.;1GRA_A:ASN.71-.;1GRA_A:TYR.106-.;1GRA_A:ARG.109-.;1GRA_A:LEU.110-.;1GRA_A:ASN.111-.;1GRA_A:ALA.112-.;1GRA_A:ILE.113-.;1GRA_A:TYR.114-.;1GRA_A:ASN.117-.;1GRA_A:LYS.120-.;1GRA_A:THR.339-.;1GRA_A:ILE.343-.;1GRA_A:GLU.442-.;1GRA_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 13.6;25.26;26.65;25.61;26.22;21.28;22.26;26.67;29.0;23.77;26.42;31.69;40.49;26.29;43.57;33.19;42.7;54.7;63.86;56.88 13.600000381469727;25.260000228881836;26.649999618530273;25.610000610351562;26.220001220703125;21.280000686645508;22.260000228881836;26.670000076293945;29.0;23.770000457763672;26.420000076293945;31.690000534057617;40.4900016784668;26.290000915527344;43.56999969482422;33.189998626708984;42.70000076293945;54.70000076293945;63.86000061035156;56.880001068115234 26.260001182556152;26.255001068115234;25.260000228881836;23.015000343322754;24.515000343322754;26.869998931884766;26.420000076293945;26.355000495910645;26.355000495910645;26.23000144958496;26.220001220703125;25.260000228881836;25.98000144958496;23.770000457763672;24.469999313354492;24.8100004196167;24.940000534057617;26.420000076293945;28.545000076293945;26.420000076293945 False 20.0 20.0 0.0 0.1619365215301513 1.2949299812316897 2.0 NotAvailable 0.16 6.5 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.08 0.22 4149.0 1.887477233986822 22.639737343437616 18.959999084472656 2.0 1GRA True False False 1GRA_GSH_E 1gra 1992-12-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.0 1gra__1__1.A_2.A__2.D_2.E 1gra 1 artifact 43 21 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 2.D;2.E A;A 4;4 1gra__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 99.05210000000001;36.347750000000005;16.785700000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 21 7 1.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_403_type:hydrophobic_contacts;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_106_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390,UniProt__P00390-1,UniProt__P00390-2,UniProt__P00390-5 1.F;2.D;2.F A;A;A 5;4;5 1.A_406_388;1.A_473_455;1.A_403_385;2.A_114_96;2.A_117_99;2.A_106_88 1.A_403_385;1.A_404_386;1.A_405_387;1.A_406_388;1.A_407_389;1.A_467_449;1.A_468_450;1.A_469_451;1.A_470_452;1.A_472_454;1.A_473_455;2.A_37_19;2.A_58_40;2.A_59_41;2.A_64_46;2.A_67_49;2.A_106_88;2.A_110_92;2.A_113_95;2.A_114_96;2.A_117_99 14.0 0.99 18.0 1.76 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '285', '285'] ['47.79', '102.86', '104.59', '86.40', '82.87'] ['20.09', '53.12', '52.99', '16.86', '14.48'] ['8.76', '0.06', '0.04', '11.45', '4.16'] ['0.54', '2.41', '2.32', '0.00', '0.70'] ['-98.47', '-7.09', '174.65', '-103.91', '81.82'] ['CG1,CB1,CA1', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['29', '1899', '34'] ['113.84', '122.95', '114.19'] ['2.33', '1.69', '1.12'] ['0.96', '0.05', '3.74'] ['-2.17', '2.02', '-6.09'] ['108.78', '126.36', '107.35'] ['HA32', 'CA3'] ['1.51', '2.22'] ['0.90', '0.69'] ['0', '4'] Fail GSH -353113 165 6QUQ__F__GSH 0.764 0.399 75.64 0.71 20.0 1.0 O 404.0 F 4.0 . True 0.197;0.159;0.157;0.222;0.23;0.16;0.213;0.19;0.328;0.225;0.192;0.175;0.124;0.195;0.245;0.131;0.178;0.188;0.167;0.142;0.17;0.202;0.2;0.242;0.236;0.226;0.178;0.194;0.226;0.238;0.203;0.18;0.164;0.174;0.154;0.235;0.159;0.227;0.181;0.185;0.233;0.166;0.221;0.239;0.193;0.177;0.138;0.173;0.186;0.214;0.169;0.171 -0.184;-0.169;-0.363;0.123;0.7;-0.293;0.375;0.166;0.847;0.433;0.192;-0.194;-0.739;0.232;1.35;-0.717;-0.078;-0.024;-0.301;-0.567;-0.186;-0.014;0.131;0.86;0.294;0.576;-0.078;-0.204;0.42;0.319;0.247;0.032;-0.182;-0.132;-0.227;0.635;-0.403;0.66;-0.333;-0.436;0.368;-0.155;0.22;0.442;-0.072;-0.189;-0.681;-0.567;-0.163;nan;nan;nan 0.965;0.933;0.974;0.944;0.945;0.954;0.936;0.912;0.782;0.837;0.922;0.939;0.942;0.935;0.891;0.939;0.873;0.961;0.958;0.963;0.93;0.952;0.957;0.926;0.964;0.961;0.949;0.939;0.834;0.959;0.971;0.937;0.884;0.952;0.952;0.96;0.926;0.952;0.959;0.938;0.935;0.97;0.967;0.957;0.96;0.949;0.954;0.93;0.948;0.906;0.956;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.86;0.82 45.96;44.94;44.66;44.08;43.95;42.86;43.5;42.03;67.2;68.44;69.66;70.19;74.24;75.96;75.53;73.16;79.22;80.71;80.21;61.3;61.69;61.66;61.48;61.2;60.77;60.78;60.51;61.76;62.37;60.46;60.68;64.61;66.09;57.81;59.06;61.62;60.86;58.9;64.82;67.14;71.1;71.7;66.44;65.5;64.82;72.72;75.59;80.66;79.63;73.73;72.29;86.95;96.44;107.69;108.28;93.72;91.02;88.96;87.31;86.41;104.1;94.37;85.22;84.35;91.16;88.94;88.21;88.06;68.29;65.43;62.39;62.74;65.16;64.5;59.48;57.34;54.33;53.42;58.22;58.82;59.19;58.68;52.73;51.53;51.07;49.73;50.91;52.42;54.91;57.2;57.82;54.76;54.41;58.54;59.49;57.89;58.34;61.57;64.27;55.76;51.85;49.18;47.35;49.78;48.9;48.82;48.71;48.11;46.19;45.92;49.03;49.66;49.18;44.99;44.67;44.57;45.19;44.87;45.52;47.01;44.81;50.73;49.16;48.11;48.22;49.09;48.24;47.73;47.54;47.27;46.24;46.29;45.7;44.78;45.28;44.7;46.08;44.91;43.4;42.37;45.4;46.08;45.35;42.32;40.57;41.74;41.81;37.84;37.78;36.59;42.55;43.55;45.17;45.22;43.85;45.18;45.37;45.25;45.44;45.29;47.53;47.24;47.28;47.82;46.2;45.75;47.33;48.32;49.98;50.65;47.53;46.8;46.98;46.05;50.71;51.4;49.9;48.5;53.59;54.5;54.23;51.0;49.8;48.46;49.19;50.14;50.01;50.27;46.42;44.77;45.57;44.93;42.04;40.62;40.28;41.13;39.51;82.41;80.89;78.93;79.42;81.04;80.42;80.33;80.38;47.98;48.3;50.8;50.19;45.39;45.05;44.66;44.99;54.96;58.65;64.79;64.48;57.09;55.65;54.92;70.34;75.67;78.47;77.92;77.08;78.29;82.02;84.08;85.78;85.84;84.28;84.33;84.51;83.58;80.99;80.07;85.54;86.36;86.3;80.24;78.93;78.56;77.28;79.88;82.37;84.86;85.79;82.24;63.82;62.17;60.82;60.44;61.64;61.77;63.44;64.14;57.15;52.93;50.38;51.29;52.26;51.84;47.06;44.43;43.17;43.27;43.49;44.19;44.04;44.56;43.52;44.38;43.73;42.09;40.69;41.78;41.23;38.52;37.24;34.86;32.41;30.83;29.56;30.97;44.49;44.23;44.93;44.24;43.05;42.41;42.76;36.35;35.91;37.22;37.9;34.76;33.74;38.65;39.73;42.23;42.39;38.61;38.54;38.2;45.26;48.97;51.41;49.71;50.36;51.25;51.27;36.85;37.06;36.86;36.88;38.14;38.89;38.51;39.25;38.62;39.16;38.66;37.63;37.4;37.45;38.62;38.91;36.7;36.12;36.21;35.66;39.25;39.44;39.64;40.21;39.2;39.08;38.85;39.62;38.71;39.08;39.43;39.05;38.86;38.57;39.23;40.1;39.28;42.38;42.24;43.39;42.52;40.74;39.31;38.26;38.91;37.93;38.38;38.13;38.6;54.5;55.75;53.61;56.67;58.69;60.72;62.06;62.11;61.75;63.92;64.92;64.11;66.57;67.12;67.84;68.59;69.63;70.5;69.5;69.13;68.41;67.98;53.19;51.66;51.53;52.6;50.51;50.11;50.37;50.01;51.47;52.34;51.03;51.55;49.69;48.05;46.85;46.17;44.97;44.07;45.19;46.89;47.41;47.87;51.62;51.89;51.39;52.26;51.53;56.87;56.04;57.32;56.63;57.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;8;9;7;6;8;7;10;9;7;9;6;7;7;8;8;9;9;8;8;8;11;7;9;8;8;10;9;9;8;7;7;8;5;6;9;7;12;12;8;7;8;8;13;9;9;10;13;44;5;5 8;4;7;8;6;5;7;6;9;8;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;7;9;8;8;7;6;6;7;4;5;8;6;11;11;7;6;7;7;12;8;8;9;12;44;5;5 8;4;7;8;6;5;7;6;9;8;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;7;9;8;8;7;6;6;7;4;5;8;6;11;11;7;6;7;7;12;8;8;9;12;44;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6QUQ_A:ILE.12-.;6QUQ_A:GLY.100-.;6QUQ_A:THR.103-.;6QUQ_A:ILE.121-.;6QUQ_A:SER.122-.;6QUQ_A:ALA.123-.;6QUQ_A:PRO.124-.;6QUQ_A:SER.125-.;6QUQ_A:LYS.126-.;6QUQ_A:MET.130-.;6QUQ_A:SER.148-.;6QUQ_A:ASN.149-.;6QUQ_A:ALA.150-.;6QUQ_A:SER.151-.;6QUQ_A:CYS.152-.;6QUQ_A:THR.153-.;6QUQ_A:THR.154-.;6QUQ_A:ASN.155-.;6QUQ_A:MET.175-.;6QUQ_A:THR.176-.;6QUQ_A:THR.177-.;6QUQ_A:VAL.178-.;6QUQ_A:HIS.179-.;6QUQ_A:SER.180-.;6QUQ_A:ILE.181-.;6QUQ_A:THR.182-.;6QUQ_A:THR.184-.;6QUQ_A:GLN.185-.;6QUQ_A:ASP.195-.;6QUQ_A:ILE.207-.;6QUQ_A:PRO.208-.;6QUQ_A:SER.209-.;6QUQ_A:SER.210-.;6QUQ_A:THR.211-.;6QUQ_A:GLY.212-.;6QUQ_A:ALA.213-.;6QUQ_A:MET.231-.;6QUQ_A:SER.232-.;6QUQ_A:PHE.233-.;6QUQ_A:ARG.234-.;6QUQ_A:VAL.235-.;6QUQ_A:SER.241-.;6QUQ_A:VAL.242-.;6QUQ_A:VAL.243-.;6QUQ_A:TYR.314-.;6QUQ_A:ASP.315-.;6QUQ_A:ASN.316-.;6QUQ_A:GLU.317-.;6QUQ_A:TYR.320-.;6QUQ_C:NAD..-.;6QUQ_D:SO4..-.;6QUQ_E:SO4..-. 10.0 0.0 0.0 0.0 0.0 False False F . 4.0 20.0 20.0 20.0 False 77.51;77.47;78.24;78.58;78.29;76.5;76.33;75.75;75.5;75.46;74.09;73.95;72.9;71.72;69.09;74.72;75.73;76.8;77.18;77.08 77.51000213623047;77.47000122070312;78.23999786376953;78.58000183105469;78.28999328613281;76.5;76.33000183105469;75.75;75.5;75.45999908447266;74.08999633789062;73.95000457763672;72.9000015258789;71.7199935913086;69.08999633789062;74.7199935913086;75.72999572753906;76.80000305175781;77.18000030517578;77.08000183105469 51.290000915527344;54.31999969482422;52.07500076293945;54.5;50.28499984741211;52.26000213623047;56.040000915527344;54.76000213623047;52.30000114440918;54.83500099182129;51.849998474121094;54.40999984741211;54.90999984741211;51.529998779296875;49.89500045776367;57.03499984741211;58.98000144958496;61.239999771118164;64.81999969482422;65.15999984741211 True 20.0 20.0 0.0 0.2823565006256103 2.3833916187286377 2.99 0.3 0.25 28.17 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 6.0 5325.0 2.523809002068374 73.1180223488248 70.30000305175781 2.993 2.99 9.1 6QUQ True 0.0499999999999999 False False 6QUQ_GSH_F 6quq 2019-02-28 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.993 6quq__1__1.A__1.C_1.D_1.E_1.F 6quq 1 holo 86 27 1.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.A;1.B O;R 1;1 334;334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858;SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.C;1.D;1.E;1.F O;O;O;O 2;3;3;4 6quq__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 50.27235;45.88615;242.24099999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:A:SG;GSH:F:SG2;GSH:K:SG2;CYS:B:SG False True True 7 24 9 1.A_124_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_211_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_153_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_210_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_232_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_234_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_234_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_179_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.E;1.C;1.D O;O;O 3;2;3 1.A_210_208;1.A_234_232;1.A_211_209;1.A_124_122;1.A_153_151;1.A_179_177;1.A_232_230 1.A_103_101;1.A_122_120;1.A_123_121;1.A_124_122;1.A_125_123;1.A_150_148;1.A_151_149;1.A_152_150;1.A_153_151;1.A_177_175;1.A_179_177;1.A_180_178;1.A_182_180;1.A_184_182;1.A_209_207;1.A_210_208;1.A_211_209;1.A_231_229;1.A_232_230;1.A_233_231;1.A_234_232;1.A_314_312;1.A_316_314;1.A_320_318 14.0 3.64 12.0 2.13 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'O2,C2,CA2,CB2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '928', '1831', '3406', '89', '116', '1178', '1624'] ['57.50', '52.73', '18.60', '20.89', '47.31', '64.21', '75.11', '93.94', '93.35'] ['16.60', '10.71', '6.89', '7.20', '27.02', '33.69', '35.41', '4.24', '4.03'] ['24.77', '33.08', '0.86', '0.33', '0.03', '0.33', '9.97', '54.98', '32.87'] ['0.00', '0.00', '3.23', '1.15', '4.99', '4.49', '0.86', '0.00', '0.00'] ['133.41', '-109.51', '-155.31', '26.44', '-121.52', '-1.80', '155.25', '-79.51', '99.41'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.42', '9.12'] ['1.40', '1.41'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '34', '34'] ['113.84', '111.28', '114.19'] ['2.33', '1.43', '1.12'] ['10.37', '2.19', '0.21'] ['-6.21', '-3.21', '-2.58'] ['99.37', '106.70', '111.30'] ['HB22', 'CA3', 'HA32', 'HG13', 'HB13', 'HB23', 'N3'] ['2.47', '2.49', '1.80', '2.07', '1.58', '1.84', '2.35'] ['0.44', '0.42', '0.62', '0.54', '0.69', '0.60', '0.58'] ['215', '256', '72', '115', '41', '80', '94'] yes ['CA1'] ['WRONG HAND'] yes 0.0 7.0 Some GSH -353117 169 6QUQ__K__GSH 0.708 0.52 90.55 0.79 20.0 1.0 R 404.0 K 4.0 . True 0.23;0.19;0.253;0.284;0.289;0.241;0.16;0.153;0.209;0.141;0.127;0.184;0.235;0.203;0.162;0.225;0.168;0.234;0.246;0.331;0.216;0.182;0.221;0.17;0.181;0.146;0.134;0.166;0.109;0.213;0.201;0.285;0.176;0.184;0.308;0.31;0.171;0.269;0.217;0.215;0.213;0.231;0.218;0.212;0.173;0.153;0.144;0.161;0.19;0.215;0.164;0.142 0.221;0.194;0.943;0.882;1.487;0.709;-0.303;-0.328;0.419;-0.641;-0.702;0.085;1.192;0.263;-0.295;0.463;-0.289;0.684;0.848;1.573;0.339;0.059;0.11;-0.186;-0.033;-0.513;-0.919;-0.325;-0.754;0.012;0.222;1.434;-0.021;0.004;1.576;1.563;-0.028;0.99;0.526;0.074;-0.139;0.343;0.32;0.459;-0.333;-0.487;-0.602;-0.698;-0.111;nan;nan;nan 0.964;0.952;0.915;0.952;0.877;0.949;0.94;0.913;0.891;0.927;0.914;0.932;0.925;0.938;0.948;0.922;0.942;0.953;0.941;0.918;0.94;0.948;0.958;0.956;0.953;0.946;0.931;0.88;0.981;0.929;0.962;0.854;0.901;0.91;0.922;0.921;0.932;0.894;0.881;0.958;0.944;0.973;0.906;0.956;0.952;0.973;0.964;0.94;0.966;0.93;0.965;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 59.66;59.17;59.0;59.65;59.31;59.9;58.98;60.03;58.73;58.33;58.35;56.94;77.82;82.95;88.76;88.33;83.11;83.23;83.21;84.66;85.05;83.29;82.71;87.33;88.53;87.93;89.13;82.2;80.93;80.82;79.55;80.51;80.28;82.54;84.43;83.59;84.07;86.06;81.69;82.68;85.92;85.51;80.72;79.32;80.82;89.57;93.97;93.45;93.99;98.29;100.72;75.62;75.27;74.42;74.87;74.89;74.2;72.77;71.07;68.4;67.54;71.25;71.09;70.67;71.31;66.76;66.53;66.94;65.67;65.49;70.04;73.81;77.1;78.01;74.35;74.26;79.22;81.46;82.52;84.76;82.41;83.89;80.4;76.48;71.54;70.74;76.74;76.8;77.0;67.61;67.99;68.94;68.16;67.53;67.19;67.38;71.17;70.93;70.69;71.58;70.72;70.87;71.16;70.7;66.95;65.21;62.45;62.15;65.93;66.62;68.39;69.02;60.35;58.85;57.36;57.53;59.68;60.06;60.17;55.19;52.67;52.16;52.52;50.41;49.82;49.53;51.4;50.58;50.03;50.2;50.72;51.6;50.7;48.68;47.62;48.08;48.22;46.85;46.12;45.7;45.91;46.06;46.31;48.35;48.17;48.55;48.54;47.91;47.84;47.24;47.89;48.84;49.41;48.89;49.07;49.24;48.91;48.47;48.13;47.23;46.91;48.53;49.08;48.18;46.43;45.31;43.03;42.1;45.47;42.17;42.34;41.8;41.84;42.67;42.8;42.77;40.8;39.6;40.49;40.53;38.3;37.9;37.84;37.8;37.74;74.99;72.13;69.47;70.12;72.88;73.5;73.55;73.81;54.16;53.16;52.02;52.19;52.35;51.09;51.42;50.88;50.2;49.07;50.21;48.28;52.5;53.63;55.39;55.31;53.19;52.46;52.39;58.34;61.67;64.8;64.04;62.88;64.49;69.31;71.14;73.49;73.38;70.79;70.49;77.12;81.81;82.88;81.91;84.56;87.6;85.3;86.58;91.44;95.74;96.61;99.61;102.7;105.84;105.51;102.41;80.12;78.17;76.03;75.99;74.04;73.19;71.47;72.55;73.32;73.47;73.98;74.08;69.38;67.87;65.02;65.52;70.13;72.69;60.98;57.15;53.69;53.42;57.32;58.01;58.33;58.4;58.36;58.17;58.32;51.06;48.67;47.07;47.42;47.93;48.05;47.4;46.86;46.96;46.55;47.76;45.53;44.28;43.04;42.36;44.09;43.42;44.34;37.45;36.5;35.13;33.74;37.84;38.4;38.83;38.33;40.21;42.31;43.78;43.55;43.21;43.79;45.68;45.78;44.97;44.21;46.73;46.73;46.77;46.86;46.33;46.96;46.26;45.91;44.84;43.57;44.53;44.56;40.9;39.36;39.05;38.81;44.94;45.17;44.57;43.97;46.12;46.14;46.58;45.91;44.95;45.52;45.54;44.69;45.37;45.98;47.24;48.69;47.49;57.26;60.53;59.5;59.33;64.69;68.8;70.86;70.45;72.48;72.0;73.54;76.3;51.33;52.2;50.08;53.34;54.5;55.58;56.68;55.82;55.58;56.9;57.16;57.95;60.26;61.54;62.11;62.52;63.99;64.6;63.81;63.32;62.57;61.91;50.79;50.63;50.76;51.15;50.07;49.28;48.32;47.27;48.46;49.22;47.51;47.87;46.29;43.89;42.63;41.38;40.86;40.87;40.97;41.53;42.11;42.73;64.65;65.05;64.53;64.31;64.71;88.86;88.87;88.56;87.3;86.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;8;9;7;6;8;7;7;9;6;7;7;8;8;9;9;8;8;8;11;7;9;8;6;8;10;9;5;9;8;7;7;8;5;6;5;9;7;12;12;8;9;7;13;9;9;10;13;44;5;5 8;4;7;8;6;5;7;6;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;5;7;9;8;4;8;7;6;6;7;4;5;4;8;6;11;11;7;8;6;12;8;8;9;12;44;5;5 8;4;7;8;6;5;7;6;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;5;7;9;8;4;8;7;6;6;7;4;5;4;8;6;11;11;7;8;6;12;8;8;9;12;44;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6QUQ_B:ILE.12-.;6QUQ_B:GLY.100-.;6QUQ_B:THR.103-.;6QUQ_B:ILE.121-.;6QUQ_B:SER.122-.;6QUQ_B:ALA.123-.;6QUQ_B:PRO.124-.;6QUQ_B:SER.125-.;6QUQ_B:SER.148-.;6QUQ_B:ASN.149-.;6QUQ_B:ALA.150-.;6QUQ_B:SER.151-.;6QUQ_B:CYS.152-.;6QUQ_B:THR.153-.;6QUQ_B:THR.154-.;6QUQ_B:ASN.155-.;6QUQ_B:MET.175-.;6QUQ_B:THR.176-.;6QUQ_B:THR.177-.;6QUQ_B:VAL.178-.;6QUQ_B:HIS.179-.;6QUQ_B:SER.180-.;6QUQ_B:ILE.181-.;6QUQ_B:THR.182-.;6QUQ_B:ALA.183-.;6QUQ_B:THR.184-.;6QUQ_B:GLN.185-.;6QUQ_B:ASP.195-.;6QUQ_B:GLY.198-.;6QUQ_B:ILE.207-.;6QUQ_B:PRO.208-.;6QUQ_B:SER.209-.;6QUQ_B:SER.210-.;6QUQ_B:THR.211-.;6QUQ_B:GLY.212-.;6QUQ_B:ALA.213-.;6QUQ_B:GLY.230-.;6QUQ_B:MET.231-.;6QUQ_B:SER.232-.;6QUQ_B:PHE.233-.;6QUQ_B:ARG.234-.;6QUQ_B:VAL.235-.;6QUQ_B:ASP.239-.;6QUQ_B:SER.241-.;6QUQ_B:TYR.314-.;6QUQ_B:ASP.315-.;6QUQ_B:ASN.316-.;6QUQ_B:GLU.317-.;6QUQ_B:TYR.320-.;6QUQ_H:NAD..-.;6QUQ_I:SO4..-.;6QUQ_J:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False K . 4.0 20.0 20.0 20.0 False 85.47;85.93;85.67;85.53;85.82;86.91;87.64;88.31;87.53;90.18;91.42;95.0;95.76;90.03;87.64;95.29;96.34;96.61;97.37;96.46 85.47000122070312;85.93000030517578;85.66999816894531;85.52999877929688;85.81999969482422;86.91000366210938;87.63999938964844;88.31000518798828;87.52999877929688;90.18000030517578;91.41999816894531;95.0;95.75999450683594;90.02999877929688;87.63999938964844;95.28999328613281;96.34000396728516;96.61000061035156;97.37000274658203;96.45999908447266 71.47000122070312;70.48999786376953;64.4000015258789;55.38999938964844;64.04000091552734;69.75500106811523;74.03499984741211;72.11499786376953;49.08000183105469;75.41500473022461;71.77000045776367;75.32500457763672;76.3900032043457;70.70999526977539;59.96500015258789;76.95000076293945;80.7699966430664;81.75;82.54000091552734;82.78000259399414 True 20.0 20.0 0.0 0.2994859218597412 2.3833916187286377 2.99 0.3 0.25 28.17 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 6.0 5325.0 2.523809002068374 73.1180223488248 70.30000305175781 2.993 2.99 9.1 6QUQ True 0.0499999999999999 False False 6QUQ_GSH_K 6quq 2019-02-28 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.993 6quq__1__1.B__1.H_1.I_1.J_1.K 6quq 1 holo 84 28 1.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.A;1.B O;R 1;1 334;334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858;SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.H;1.I;1.J;1.K R;R;R;R 2;3;3;4 6quq__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 25.1511;29.708550000000002;230.33020000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:A:SG;GSH:F:SG2;GSH:K:SG2;CYS:B:SG False True True 6 24 8 1.B_210_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_210_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_232_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_209_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_234_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_234_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_152_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_179_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 1.H;1.I;1.J R;R;R 2;3;3 1.B_234_233;1.B_209_208;1.B_210_209;1.B_152_151;1.B_179_178;1.B_232_231 1.B_122_121;1.B_123_122;1.B_124_123;1.B_150_149;1.B_151_150;1.B_152_151;1.B_153_152;1.B_177_176;1.B_179_178;1.B_180_179;1.B_182_181;1.B_195_194;1.B_209_208;1.B_210_209;1.B_211_210;1.B_212_211;1.B_213_212;1.B_231_230;1.B_232_231;1.B_233_232;1.B_234_233;1.B_314_313;1.B_316_315;1.B_320_319 14.0 3.73 12.0 1.44 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1831', '3406', '116', '1178', '1624', '348'] ['51.87', '52.95', '16.33', '47.50', '73.71', '69.21', '69.18', '40.77'] ['12.06', '8.11', '7.60', '26.18', '32.66', '4.35', '4.15', '16.71'] ['25.81', '37.64', '0.50', '0.10', '13.09', '30.08', '8.58', '2.76'] ['0.00', '0.00', '3.22', '4.58', '0.00', '0.00', '0.06', '3.16'] ['122.65', '-114.07', '-21.82', '-120.32', '152.12', '-104.41', '75.12', '140.60'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.91', '9.10'] ['1.41', '1.41'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '34', '34'] ['113.04', '111.28', '114.19'] ['2.23', '1.43', '1.12'] ['0.10', '0.71', '0.65'] ['-3.85', '-2.18', '-2.18'] ['104.43', '108.18', '111.74'] ['HB22', 'HA1', 'CA1', 'HN12', 'HN12', 'HN12', 'HN11', 'HA31', 'O11', 'N1', 'N1', 'N1', 'N3'] ['1.83', '1.91', '2.10', '1.43', '1.74', '1.65', '1.61', '2.04', '2.28', '1.34', '2.13', '2.42', '2.22'] ['0.43', '0.52', '0.79', '1.29', '0.97', '0.59', '0.64', '0.57', '0.40', '1.38', '0.94', '0.80', '0.68'] ['232', '125', '26', '1', '10', '87', '63', '100', '294', '0', '12', '23', '43'] yes ['CA1'] ['WRONG HAND'] yes 0.0 13.0 Some GSH -353121 173 6QUQ__F__GSH 0.764 0.399 75.64 0.71 20.0 1.0 O 404.0 F 4.0 . True 0.197;0.159;0.157;0.222;0.23;0.16;0.213;0.19;0.328;0.225;0.192;0.175;0.124;0.195;0.245;0.131;0.178;0.188;0.167;0.142;0.17;0.202;0.2;0.242;0.236;0.226;0.178;0.194;0.226;0.238;0.203;0.18;0.164;0.174;0.154;0.235;0.159;0.227;0.181;0.185;0.233;0.166;0.221;0.239;0.193;0.177;0.138;0.173;0.186;0.214;0.169;0.171 -0.184;-0.169;-0.363;0.123;0.7;-0.293;0.375;0.166;0.847;0.433;0.192;-0.194;-0.739;0.232;1.35;-0.717;-0.078;-0.024;-0.301;-0.567;-0.186;-0.014;0.131;0.86;0.294;0.576;-0.078;-0.204;0.42;0.319;0.247;0.032;-0.182;-0.132;-0.227;0.635;-0.403;0.66;-0.333;-0.436;0.368;-0.155;0.22;0.442;-0.072;-0.189;-0.681;-0.567;-0.163;nan;nan;nan 0.965;0.933;0.974;0.944;0.945;0.954;0.936;0.912;0.782;0.837;0.922;0.939;0.942;0.935;0.891;0.939;0.873;0.961;0.958;0.963;0.93;0.952;0.957;0.926;0.964;0.961;0.949;0.939;0.834;0.959;0.971;0.937;0.884;0.952;0.952;0.96;0.926;0.952;0.959;0.938;0.935;0.97;0.967;0.957;0.96;0.949;0.954;0.93;0.948;0.906;0.956;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.86;0.82 45.96;44.94;44.66;44.08;43.95;42.86;43.5;42.03;67.2;68.44;69.66;70.19;74.24;75.96;75.53;73.16;79.22;80.71;80.21;61.3;61.69;61.66;61.48;61.2;60.77;60.78;60.51;61.76;62.37;60.46;60.68;64.61;66.09;57.81;59.06;61.62;60.86;58.9;64.82;67.14;71.1;71.7;66.44;65.5;64.82;72.72;75.59;80.66;79.63;73.73;72.29;86.95;96.44;107.69;108.28;93.72;91.02;88.96;87.31;86.41;104.1;94.37;85.22;84.35;91.16;88.94;88.21;88.06;68.29;65.43;62.39;62.74;65.16;64.5;59.48;57.34;54.33;53.42;58.22;58.82;59.19;58.68;52.73;51.53;51.07;49.73;50.91;52.42;54.91;57.2;57.82;54.76;54.41;58.54;59.49;57.89;58.34;61.57;64.27;55.76;51.85;49.18;47.35;49.78;48.9;48.82;48.71;48.11;46.19;45.92;49.03;49.66;49.18;44.99;44.67;44.57;45.19;44.87;45.52;47.01;44.81;50.73;49.16;48.11;48.22;49.09;48.24;47.73;47.54;47.27;46.24;46.29;45.7;44.78;45.28;44.7;46.08;44.91;43.4;42.37;45.4;46.08;45.35;42.32;40.57;41.74;41.81;37.84;37.78;36.59;42.55;43.55;45.17;45.22;43.85;45.18;45.37;45.25;45.44;45.29;47.53;47.24;47.28;47.82;46.2;45.75;47.33;48.32;49.98;50.65;47.53;46.8;46.98;46.05;50.71;51.4;49.9;48.5;53.59;54.5;54.23;51.0;49.8;48.46;49.19;50.14;50.01;50.27;46.42;44.77;45.57;44.93;42.04;40.62;40.28;41.13;39.51;82.41;80.89;78.93;79.42;81.04;80.42;80.33;80.38;47.98;48.3;50.8;50.19;45.39;45.05;44.66;44.99;54.96;58.65;64.79;64.48;57.09;55.65;54.92;70.34;75.67;78.47;77.92;77.08;78.29;82.02;84.08;85.78;85.84;84.28;84.33;84.51;83.58;80.99;80.07;85.54;86.36;86.3;80.24;78.93;78.56;77.28;79.88;82.37;84.86;85.79;82.24;63.82;62.17;60.82;60.44;61.64;61.77;63.44;64.14;57.15;52.93;50.38;51.29;52.26;51.84;47.06;44.43;43.17;43.27;43.49;44.19;44.04;44.56;43.52;44.38;43.73;42.09;40.69;41.78;41.23;38.52;37.24;34.86;32.41;30.83;29.56;30.97;44.49;44.23;44.93;44.24;43.05;42.41;42.76;36.35;35.91;37.22;37.9;34.76;33.74;38.65;39.73;42.23;42.39;38.61;38.54;38.2;45.26;48.97;51.41;49.71;50.36;51.25;51.27;36.85;37.06;36.86;36.88;38.14;38.89;38.51;39.25;38.62;39.16;38.66;37.63;37.4;37.45;38.62;38.91;36.7;36.12;36.21;35.66;39.25;39.44;39.64;40.21;39.2;39.08;38.85;39.62;38.71;39.08;39.43;39.05;38.86;38.57;39.23;40.1;39.28;42.38;42.24;43.39;42.52;40.74;39.31;38.26;38.91;37.93;38.38;38.13;38.6;54.5;55.75;53.61;56.67;58.69;60.72;62.06;62.11;61.75;63.92;64.92;64.11;66.57;67.12;67.84;68.59;69.63;70.5;69.5;69.13;68.41;67.98;53.19;51.66;51.53;52.6;50.51;50.11;50.37;50.01;51.47;52.34;51.03;51.55;49.69;48.05;46.85;46.17;44.97;44.07;45.19;46.89;47.41;47.87;51.62;51.89;51.39;52.26;51.53;56.87;56.04;57.32;56.63;57.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;8;9;7;6;8;7;10;9;7;9;6;7;7;8;8;9;9;8;8;8;11;7;9;8;8;10;9;9;8;7;7;8;5;6;9;7;12;12;8;7;8;8;13;9;9;10;13;44;5;5 8;4;7;8;6;5;7;6;9;8;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;7;9;8;8;7;6;6;7;4;5;8;6;11;11;7;6;7;7;12;8;8;9;12;44;5;5 8;4;7;8;6;5;7;6;9;8;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;7;9;8;8;7;6;6;7;4;5;8;6;11;11;7;6;7;7;12;8;8;9;12;44;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6QUQ_A:ILE.12-.;6QUQ_A:GLY.100-.;6QUQ_A:THR.103-.;6QUQ_A:ILE.121-.;6QUQ_A:SER.122-.;6QUQ_A:ALA.123-.;6QUQ_A:PRO.124-.;6QUQ_A:SER.125-.;6QUQ_A:LYS.126-.;6QUQ_A:MET.130-.;6QUQ_A:SER.148-.;6QUQ_A:ASN.149-.;6QUQ_A:ALA.150-.;6QUQ_A:SER.151-.;6QUQ_A:CYS.152-.;6QUQ_A:THR.153-.;6QUQ_A:THR.154-.;6QUQ_A:ASN.155-.;6QUQ_A:MET.175-.;6QUQ_A:THR.176-.;6QUQ_A:THR.177-.;6QUQ_A:VAL.178-.;6QUQ_A:HIS.179-.;6QUQ_A:SER.180-.;6QUQ_A:ILE.181-.;6QUQ_A:THR.182-.;6QUQ_A:THR.184-.;6QUQ_A:GLN.185-.;6QUQ_A:ASP.195-.;6QUQ_A:ILE.207-.;6QUQ_A:PRO.208-.;6QUQ_A:SER.209-.;6QUQ_A:SER.210-.;6QUQ_A:THR.211-.;6QUQ_A:GLY.212-.;6QUQ_A:ALA.213-.;6QUQ_A:MET.231-.;6QUQ_A:SER.232-.;6QUQ_A:PHE.233-.;6QUQ_A:ARG.234-.;6QUQ_A:VAL.235-.;6QUQ_A:SER.241-.;6QUQ_A:VAL.242-.;6QUQ_A:VAL.243-.;6QUQ_A:TYR.314-.;6QUQ_A:ASP.315-.;6QUQ_A:ASN.316-.;6QUQ_A:GLU.317-.;6QUQ_A:TYR.320-.;6QUQ_C:NAD..-.;6QUQ_D:SO4..-.;6QUQ_E:SO4..-. 10.0 0.0 0.0 0.0 0.0 False False F . 4.0 20.0 20.0 20.0 False 77.51;77.47;78.24;78.58;78.29;76.5;76.33;75.75;75.5;75.46;74.09;73.95;72.9;71.72;69.09;74.72;75.73;76.8;77.18;77.08 77.51000213623047;77.47000122070312;78.23999786376953;78.58000183105469;78.28999328613281;76.5;76.33000183105469;75.75;75.5;75.45999908447266;74.08999633789062;73.95000457763672;72.9000015258789;71.7199935913086;69.08999633789062;74.7199935913086;75.72999572753906;76.80000305175781;77.18000030517578;77.08000183105469 51.290000915527344;54.31999969482422;52.07500076293945;54.5;50.28499984741211;52.26000213623047;56.040000915527344;54.76000213623047;52.30000114440918;54.83500099182129;51.849998474121094;54.40999984741211;54.90999984741211;51.529998779296875;49.89500045776367;57.03499984741211;58.98000144958496;61.239999771118164;64.81999969482422;65.15999984741211 True 20.0 20.0 0.0 0.2823565006256103 2.3833916187286377 2.99 0.3 0.25 28.17 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 6.0 5325.0 2.523809002068374 73.1180223488248 70.30000305175781 2.993 2.99 9.1 6QUQ True 0.0499999999999999 False False 6QUQ_GSH_F 6quq 2019-02-28 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.993 6quq__1__2.A__2.C_2.D_2.E_2.F 6quq 1 holo 86 26 2.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.A;2.B O;R 1;1 334;334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858;SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.C;2.D;2.E;2.F O;O;O;O 2;3;3;4 6quq__1__2.F 2 F GSH SMALLMOLECULE cofactor 11 64.87480000000002;20.594050000000003;232.375 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:A:SG;GSH:F:SG2;GSH:K:SG2;CYS:B:SG False True True 7 24 9 2.A_124_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_211_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_211_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_314_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_210_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_232_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_234_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_234_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_179_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.A O 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.E;2.D;2.C O;O;O 3;3;2 2.A_210_208;2.A_234_232;2.A_314_312;2.A_211_209;2.A_124_122;2.A_179_177;2.A_232_230 2.A_103_101;2.A_122_120;2.A_123_121;2.A_124_122;2.A_125_123;2.A_150_148;2.A_151_149;2.A_152_150;2.A_153_151;2.A_177_175;2.A_179_177;2.A_180_178;2.A_182_180;2.A_184_182;2.A_209_207;2.A_210_208;2.A_211_209;2.A_231_229;2.A_232_230;2.A_233_231;2.A_234_232;2.A_314_312;2.A_316_314;2.A_320_318 14.0 3.64 12.0 2.13 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'O2,C2,CA2,CB2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '928', '1831', '3406', '89', '116', '1178', '1624'] ['57.50', '52.73', '18.60', '20.89', '47.31', '64.21', '75.11', '93.94', '93.35'] ['16.60', '10.71', '6.89', '7.20', '27.02', '33.69', '35.41', '4.24', '4.03'] ['24.77', '33.08', '0.86', '0.33', '0.03', '0.33', '9.97', '54.98', '32.87'] ['0.00', '0.00', '3.23', '1.15', '4.99', '4.49', '0.86', '0.00', '0.00'] ['133.41', '-109.51', '-155.31', '26.44', '-121.52', '-1.80', '155.25', '-79.51', '99.41'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.42', '9.12'] ['1.40', '1.41'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '34', '34'] ['113.84', '111.28', '114.19'] ['2.33', '1.43', '1.12'] ['10.37', '2.19', '0.21'] ['-6.21', '-3.21', '-2.58'] ['99.37', '106.70', '111.30'] ['HB22', 'CA3', 'HA32', 'HG13', 'HB13', 'HB23', 'N3'] ['2.47', '2.49', '1.80', '2.07', '1.58', '1.84', '2.35'] ['0.44', '0.42', '0.62', '0.54', '0.69', '0.60', '0.58'] ['215', '256', '72', '115', '41', '80', '94'] yes ['CA1'] ['WRONG HAND'] yes 0.0 7.0 Some GSH -353125 177 6QUQ__K__GSH 0.708 0.52 90.55 0.79 20.0 1.0 R 404.0 K 4.0 . True 0.23;0.19;0.253;0.284;0.289;0.241;0.16;0.153;0.209;0.141;0.127;0.184;0.235;0.203;0.162;0.225;0.168;0.234;0.246;0.331;0.216;0.182;0.221;0.17;0.181;0.146;0.134;0.166;0.109;0.213;0.201;0.285;0.176;0.184;0.308;0.31;0.171;0.269;0.217;0.215;0.213;0.231;0.218;0.212;0.173;0.153;0.144;0.161;0.19;0.215;0.164;0.142 0.221;0.194;0.943;0.882;1.487;0.709;-0.303;-0.328;0.419;-0.641;-0.702;0.085;1.192;0.263;-0.295;0.463;-0.289;0.684;0.848;1.573;0.339;0.059;0.11;-0.186;-0.033;-0.513;-0.919;-0.325;-0.754;0.012;0.222;1.434;-0.021;0.004;1.576;1.563;-0.028;0.99;0.526;0.074;-0.139;0.343;0.32;0.459;-0.333;-0.487;-0.602;-0.698;-0.111;nan;nan;nan 0.964;0.952;0.915;0.952;0.877;0.949;0.94;0.913;0.891;0.927;0.914;0.932;0.925;0.938;0.948;0.922;0.942;0.953;0.941;0.918;0.94;0.948;0.958;0.956;0.953;0.946;0.931;0.88;0.981;0.929;0.962;0.854;0.901;0.91;0.922;0.921;0.932;0.894;0.881;0.958;0.944;0.973;0.906;0.956;0.952;0.973;0.964;0.94;0.966;0.93;0.965;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 59.66;59.17;59.0;59.65;59.31;59.9;58.98;60.03;58.73;58.33;58.35;56.94;77.82;82.95;88.76;88.33;83.11;83.23;83.21;84.66;85.05;83.29;82.71;87.33;88.53;87.93;89.13;82.2;80.93;80.82;79.55;80.51;80.28;82.54;84.43;83.59;84.07;86.06;81.69;82.68;85.92;85.51;80.72;79.32;80.82;89.57;93.97;93.45;93.99;98.29;100.72;75.62;75.27;74.42;74.87;74.89;74.2;72.77;71.07;68.4;67.54;71.25;71.09;70.67;71.31;66.76;66.53;66.94;65.67;65.49;70.04;73.81;77.1;78.01;74.35;74.26;79.22;81.46;82.52;84.76;82.41;83.89;80.4;76.48;71.54;70.74;76.74;76.8;77.0;67.61;67.99;68.94;68.16;67.53;67.19;67.38;71.17;70.93;70.69;71.58;70.72;70.87;71.16;70.7;66.95;65.21;62.45;62.15;65.93;66.62;68.39;69.02;60.35;58.85;57.36;57.53;59.68;60.06;60.17;55.19;52.67;52.16;52.52;50.41;49.82;49.53;51.4;50.58;50.03;50.2;50.72;51.6;50.7;48.68;47.62;48.08;48.22;46.85;46.12;45.7;45.91;46.06;46.31;48.35;48.17;48.55;48.54;47.91;47.84;47.24;47.89;48.84;49.41;48.89;49.07;49.24;48.91;48.47;48.13;47.23;46.91;48.53;49.08;48.18;46.43;45.31;43.03;42.1;45.47;42.17;42.34;41.8;41.84;42.67;42.8;42.77;40.8;39.6;40.49;40.53;38.3;37.9;37.84;37.8;37.74;74.99;72.13;69.47;70.12;72.88;73.5;73.55;73.81;54.16;53.16;52.02;52.19;52.35;51.09;51.42;50.88;50.2;49.07;50.21;48.28;52.5;53.63;55.39;55.31;53.19;52.46;52.39;58.34;61.67;64.8;64.04;62.88;64.49;69.31;71.14;73.49;73.38;70.79;70.49;77.12;81.81;82.88;81.91;84.56;87.6;85.3;86.58;91.44;95.74;96.61;99.61;102.7;105.84;105.51;102.41;80.12;78.17;76.03;75.99;74.04;73.19;71.47;72.55;73.32;73.47;73.98;74.08;69.38;67.87;65.02;65.52;70.13;72.69;60.98;57.15;53.69;53.42;57.32;58.01;58.33;58.4;58.36;58.17;58.32;51.06;48.67;47.07;47.42;47.93;48.05;47.4;46.86;46.96;46.55;47.76;45.53;44.28;43.04;42.36;44.09;43.42;44.34;37.45;36.5;35.13;33.74;37.84;38.4;38.83;38.33;40.21;42.31;43.78;43.55;43.21;43.79;45.68;45.78;44.97;44.21;46.73;46.73;46.77;46.86;46.33;46.96;46.26;45.91;44.84;43.57;44.53;44.56;40.9;39.36;39.05;38.81;44.94;45.17;44.57;43.97;46.12;46.14;46.58;45.91;44.95;45.52;45.54;44.69;45.37;45.98;47.24;48.69;47.49;57.26;60.53;59.5;59.33;64.69;68.8;70.86;70.45;72.48;72.0;73.54;76.3;51.33;52.2;50.08;53.34;54.5;55.58;56.68;55.82;55.58;56.9;57.16;57.95;60.26;61.54;62.11;62.52;63.99;64.6;63.81;63.32;62.57;61.91;50.79;50.63;50.76;51.15;50.07;49.28;48.32;47.27;48.46;49.22;47.51;47.87;46.29;43.89;42.63;41.38;40.86;40.87;40.97;41.53;42.11;42.73;64.65;65.05;64.53;64.31;64.71;88.86;88.87;88.56;87.3;86.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;8;9;7;6;8;7;7;9;6;7;7;8;8;9;9;8;8;8;11;7;9;8;6;8;10;9;5;9;8;7;7;8;5;6;5;9;7;12;12;8;9;7;13;9;9;10;13;44;5;5 8;4;7;8;6;5;7;6;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;5;7;9;8;4;8;7;6;6;7;4;5;4;8;6;11;11;7;8;6;12;8;8;9;12;44;5;5 8;4;7;8;6;5;7;6;6;8;5;6;6;7;7;8;8;7;7;7;10;6;8;7;5;7;9;8;4;8;7;6;6;7;4;5;4;8;6;11;11;7;8;6;12;8;8;9;12;44;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6QUQ_B:ILE.12-.;6QUQ_B:GLY.100-.;6QUQ_B:THR.103-.;6QUQ_B:ILE.121-.;6QUQ_B:SER.122-.;6QUQ_B:ALA.123-.;6QUQ_B:PRO.124-.;6QUQ_B:SER.125-.;6QUQ_B:SER.148-.;6QUQ_B:ASN.149-.;6QUQ_B:ALA.150-.;6QUQ_B:SER.151-.;6QUQ_B:CYS.152-.;6QUQ_B:THR.153-.;6QUQ_B:THR.154-.;6QUQ_B:ASN.155-.;6QUQ_B:MET.175-.;6QUQ_B:THR.176-.;6QUQ_B:THR.177-.;6QUQ_B:VAL.178-.;6QUQ_B:HIS.179-.;6QUQ_B:SER.180-.;6QUQ_B:ILE.181-.;6QUQ_B:THR.182-.;6QUQ_B:ALA.183-.;6QUQ_B:THR.184-.;6QUQ_B:GLN.185-.;6QUQ_B:ASP.195-.;6QUQ_B:GLY.198-.;6QUQ_B:ILE.207-.;6QUQ_B:PRO.208-.;6QUQ_B:SER.209-.;6QUQ_B:SER.210-.;6QUQ_B:THR.211-.;6QUQ_B:GLY.212-.;6QUQ_B:ALA.213-.;6QUQ_B:GLY.230-.;6QUQ_B:MET.231-.;6QUQ_B:SER.232-.;6QUQ_B:PHE.233-.;6QUQ_B:ARG.234-.;6QUQ_B:VAL.235-.;6QUQ_B:ASP.239-.;6QUQ_B:SER.241-.;6QUQ_B:TYR.314-.;6QUQ_B:ASP.315-.;6QUQ_B:ASN.316-.;6QUQ_B:GLU.317-.;6QUQ_B:TYR.320-.;6QUQ_H:NAD..-.;6QUQ_I:SO4..-.;6QUQ_J:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False K . 4.0 20.0 20.0 20.0 False 85.47;85.93;85.67;85.53;85.82;86.91;87.64;88.31;87.53;90.18;91.42;95.0;95.76;90.03;87.64;95.29;96.34;96.61;97.37;96.46 85.47000122070312;85.93000030517578;85.66999816894531;85.52999877929688;85.81999969482422;86.91000366210938;87.63999938964844;88.31000518798828;87.52999877929688;90.18000030517578;91.41999816894531;95.0;95.75999450683594;90.02999877929688;87.63999938964844;95.28999328613281;96.34000396728516;96.61000061035156;97.37000274658203;96.45999908447266 71.47000122070312;70.48999786376953;64.4000015258789;55.38999938964844;64.04000091552734;69.75500106811523;74.03499984741211;72.11499786376953;49.08000183105469;75.41500473022461;71.77000045776367;75.32500457763672;76.3900032043457;70.70999526977539;59.96500015258789;76.95000076293945;80.7699966430664;81.75;82.54000091552734;82.78000259399414 True 20.0 20.0 0.0 0.2994859218597412 2.3833916187286377 2.99 0.3 0.25 28.17 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 6.0 5325.0 2.523809002068374 73.1180223488248 70.30000305175781 2.993 2.99 9.1 6QUQ True 0.0499999999999999 False False 6QUQ_GSH_K 6quq 2019-02-28 tetrameric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.993 6quq__1__2.B__2.H_2.I_2.J_2.K 6quq 1 holo 84 29 2.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.A;2.B O;R 1;1 334;334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858;SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.H;2.I;2.J;2.K R;R;R;R 2;3;3;4 6quq__1__2.K 2 K GSH SMALLMOLECULE cofactor 11 38.30395;6.927200000000001;244.28579999999997 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:A:SG;GSH:F:SG2;GSH:K:SG2;CYS:B:SG False True True 6 24 8 2.B_210_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.B_210_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;2.B_232_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_209_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_234_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.B_234_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_152_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_179_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.B R 1 334 SCOP2B__8068865,Pfam__PF02800,Pfam__PF00044,UniProt__P25858 2.H;2.J;2.I R;R;R 2;3;3 2.B_234_233;2.B_209_208;2.B_210_209;2.B_152_151;2.B_179_178;2.B_232_231 2.B_122_121;2.B_123_122;2.B_124_123;2.B_150_149;2.B_151_150;2.B_152_151;2.B_153_152;2.B_177_176;2.B_179_178;2.B_180_179;2.B_182_181;2.B_195_194;2.B_209_208;2.B_210_209;2.B_211_210;2.B_212_211;2.B_213_212;2.B_231_230;2.B_232_231;2.B_233_232;2.B_234_233;2.B_314_313;2.B_316_315;2.B_320_319 14.0 3.73 12.0 1.44 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '1831', '3406', '116', '1178', '1624', '348'] ['51.87', '52.95', '16.33', '47.50', '73.71', '69.21', '69.18', '40.77'] ['12.06', '8.11', '7.60', '26.18', '32.66', '4.35', '4.15', '16.71'] ['25.81', '37.64', '0.50', '0.10', '13.09', '30.08', '8.58', '2.76'] ['0.00', '0.00', '3.22', '4.58', '0.00', '0.00', '0.06', '3.16'] ['122.65', '-114.07', '-21.82', '-120.32', '152.12', '-104.41', '75.12', '140.60'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.91', '9.10'] ['1.41', '1.41'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '34', '34'] ['113.04', '111.28', '114.19'] ['2.23', '1.43', '1.12'] ['0.10', '0.71', '0.65'] ['-3.85', '-2.18', '-2.18'] ['104.43', '108.18', '111.74'] ['HB22', 'HA1', 'CA1', 'HN12', 'HN12', 'HN12', 'HN11', 'HA31', 'O11', 'N1', 'N1', 'N1', 'N3'] ['1.83', '1.91', '2.10', '1.43', '1.74', '1.65', '1.61', '2.04', '2.28', '1.34', '2.13', '2.42', '2.22'] ['0.43', '0.52', '0.79', '1.29', '0.97', '0.59', '0.64', '0.57', '0.40', '1.38', '0.94', '0.80', '0.68'] ['232', '125', '26', '1', '10', '87', '63', '100', '294', '0', '12', '23', '43'] yes ['CA1'] ['WRONG HAND'] yes 0.0 13.0 Some GSH -355494 202 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__1.A_1.C_5.A__1.G 6t48 1 artifact 20 9 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 1.G A 7 6t48__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 132.9512;19.867650000000005;56.6804 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 1.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;5.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;5.A_150_type:hydrophobic_contacts;5.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;5.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;5.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 1.X;1.V C;A 13;13 5.A_155_151;5.A_150_146;5.A_216_212;1.A_229_225;1.C_239_238 1.A_75_71;1.A_78_74;1.A_95_91;1.A_227_223;1.A_229_225;1.A_231_227;1.C_238_237;1.C_239_238;1.C_240_239;1.C_241_240;5.A_135_131;5.A_149_145;5.A_150_146;5.A_151_147;5.A_152_148;5.A_153_149;5.A_154_150;5.A_155_151;5.A_216_212;5.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355507 215 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__1.A_2.A_2.C__2.G 6t48 1 artifact 20 9 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.G A 7 6t48__1__2.G 2 G GSH SMALLMOLECULE cofactor 11 115.1412;26.759749999999997;85.49770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 1.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_150_type:hydrophobic_contacts;1.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;2.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;2.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.X;2.V C;A 13;13 2.A_229_225;2.C_239_238;1.A_155_151;1.A_150_146;1.A_216_212 1.A_135_131;1.A_149_145;1.A_150_146;1.A_151_147;1.A_152_148;1.A_153_149;1.A_154_150;1.A_155_151;1.A_216_212;1.A_218_214;2.A_75_71;2.A_78_74;2.A_95_91;2.A_227_223;2.A_229_225;2.A_231_227;2.C_238_237;2.C_239_238;2.C_240_239;2.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355520 228 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__2.A_3.A_3.C__3.G 6t48 1 artifact 20 9 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 3.G A 7 6t48__1__3.G 3 G GSH SMALLMOLECULE cofactor 11 106.19144999999999;-3.3292;99.97845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 2.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_150_type:hydrophobic_contacts;2.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;3.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;3.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;3.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 3.V;3.X A;C 13;13 3.A_229_225;3.C_239_238;2.A_155_151;2.A_150_146;2.A_216_212 2.A_135_131;2.A_149_145;2.A_150_146;2.A_151_147;2.A_152_148;2.A_153_149;2.A_154_150;2.A_155_151;2.A_216_212;2.A_218_214;3.A_75_71;3.A_78_74;3.A_95_91;3.A_227_223;3.A_229_225;3.A_231_227;3.C_238_237;3.C_239_238;3.C_240_239;3.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355533 241 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__3.A_4.A_4.C__4.G 6t48 1 artifact 20 9 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.G A 7 6t48__1__4.G 4 G GSH SMALLMOLECULE cofactor 11 118.47034999999998;-28.8173;80.11075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 3.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;3.A_150_type:hydrophobic_contacts;3.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;3.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;4.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;4.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;4.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;4.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.V;4.X A;C 13;13 4.A_229_225;4.C_239_238;3.A_155_151;3.A_150_146;3.A_216_212 3.A_135_131;3.A_149_145;3.A_150_146;3.A_151_147;3.A_152_148;3.A_153_149;3.A_154_150;3.A_155_151;3.A_216_212;3.A_218_214;4.A_75_71;4.A_78_74;4.A_95_91;4.A_227_223;4.A_229_225;4.A_231_227;4.C_238_237;4.C_239_238;4.C_240_239;4.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355546 254 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__4.A_5.A_5.C__5.G 6t48 1 artifact 20 9 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 5.G A 7 6t48__1__5.G 5 G GSH SMALLMOLECULE cofactor 11 135.00885;-14.480850000000004;53.35119999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 4.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;4.A_150_type:hydrophobic_contacts;4.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;4.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;4.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;5.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;5.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;5.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;5.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 5.X;5.V C;A 13;13 5.A_229_225;5.C_239_238;4.A_155_151;4.A_150_146;4.A_216_212 4.A_135_131;4.A_149_145;4.A_150_146;4.A_151_147;4.A_152_148;4.A_153_149;4.A_154_150;4.A_155_151;4.A_216_212;4.A_218_214;5.A_75_71;5.A_78_74;5.A_95_91;5.A_227_223;5.A_229_225;5.A_231_227;5.C_238_237;5.C_239_238;5.C_240_239;5.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355559 267 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__10.A_6.A_6.C__6.G 6t48 1 artifact 20 9 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 6.G A 7 6t48__1__6.G 6 G GSH SMALLMOLECULE cofactor 11 19.867650000000005;56.6804;132.9512 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 6.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;10.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;10.A_150_type:hydrophobic_contacts;10.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;10.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;10.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;6.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;6.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 6.X;6.V C;A 13;13 10.A_155_151;10.A_150_146;10.A_216_212;6.A_229_225;6.C_239_238 6.A_75_71;6.A_78_74;6.A_95_91;6.A_227_223;6.A_229_225;6.A_231_227;6.C_238_237;6.C_239_238;6.C_240_239;6.C_241_240;10.A_135_131;10.A_149_145;10.A_150_146;10.A_151_147;10.A_152_148;10.A_153_149;10.A_154_150;10.A_155_151;10.A_216_212;10.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355572 280 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__6.A_7.A_7.C__7.G 6t48 1 artifact 20 9 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.G A 7 6t48__1__7.G 7 G GSH SMALLMOLECULE cofactor 11 26.759749999999997;85.49770000000001;115.1412 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 6.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;6.A_150_type:hydrophobic_contacts;6.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;6.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;6.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;7.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;7.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;7.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;7.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.V;7.X A;C 13;13 7.A_229_225;7.C_239_238;6.A_155_151;6.A_150_146;6.A_216_212 6.A_135_131;6.A_149_145;6.A_150_146;6.A_151_147;6.A_152_148;6.A_153_149;6.A_154_150;6.A_155_151;6.A_216_212;6.A_218_214;7.A_75_71;7.A_78_74;7.A_95_91;7.A_227_223;7.A_229_225;7.A_231_227;7.C_238_237;7.C_239_238;7.C_240_239;7.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355585 293 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__7.A_8.A_8.C__8.G 6t48 1 artifact 20 9 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.G A 7 6t48__1__8.G 8 G GSH SMALLMOLECULE cofactor 11 -3.3292;99.97845;106.19144999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 7.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;7.A_150_type:hydrophobic_contacts;7.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;7.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;7.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;8.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;8.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;8.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;8.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.V;8.X A;C 13;13 8.A_229_225;8.C_239_238;7.A_155_151;7.A_150_146;7.A_216_212 7.A_135_131;7.A_149_145;7.A_150_146;7.A_151_147;7.A_152_148;7.A_153_149;7.A_154_150;7.A_155_151;7.A_216_212;7.A_218_214;8.A_75_71;8.A_78_74;8.A_95_91;8.A_227_223;8.A_229_225;8.A_231_227;8.C_238_237;8.C_239_238;8.C_240_239;8.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355598 306 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__8.A_9.A_9.C__9.G 6t48 1 artifact 20 9 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 9.G A 7 6t48__1__9.G 9 G GSH SMALLMOLECULE cofactor 11 -28.8173;80.11075;118.47034999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 8.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;8.A_150_type:hydrophobic_contacts;8.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;8.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;8.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;9.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;9.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;9.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;9.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 9.V;9.X A;C 13;13 9.A_229_225;9.C_239_238;8.A_155_151;8.A_150_146;8.A_216_212 8.A_135_131;8.A_149_145;8.A_150_146;8.A_151_147;8.A_152_148;8.A_153_149;8.A_154_150;8.A_155_151;8.A_216_212;8.A_218_214;9.A_75_71;9.A_78_74;9.A_95_91;9.A_227_223;9.A_229_225;9.A_231_227;9.C_238_237;9.C_239_238;9.C_240_239;9.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355611 319 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__10.A_10.C_9.A__10.G 6t48 1 artifact 20 9 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 10.G A 7 6t48__1__10.G 10 G GSH SMALLMOLECULE cofactor 11 -14.480850000000004;53.35119999999999;135.00885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 9.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;9.A_150_type:hydrophobic_contacts;9.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;9.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;9.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;10.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;10.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;10.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;10.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 10.V;10.X A;C 13;13 10.A_229_225;10.C_239_238;9.A_155_151;9.A_150_146;9.A_216_212 9.A_135_131;9.A_149_145;9.A_150_146;9.A_151_147;9.A_152_148;9.A_153_149;9.A_154_150;9.A_155_151;9.A_216_212;9.A_218_214;10.A_75_71;10.A_78_74;10.A_95_91;10.A_227_223;10.A_229_225;10.A_231_227;10.C_238_237;10.C_239_238;10.C_240_239;10.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355624 332 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__11.A_11.C_15.A__11.G 6t48 1 artifact 20 9 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 11.G A 7 6t48__1__11.G 11 G GSH SMALLMOLECULE cofactor 11 56.6804;132.9512;19.867650000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 11.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;15.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;15.A_150_type:hydrophobic_contacts;15.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;15.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;15.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;11.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;11.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 11.X;11.V C;A 13;13 15.A_155_151;15.A_150_146;15.A_216_212;11.A_229_225;11.C_239_238 11.A_75_71;11.A_78_74;11.A_95_91;11.A_227_223;11.A_229_225;11.A_231_227;11.C_238_237;11.C_239_238;11.C_240_239;11.C_241_240;15.A_135_131;15.A_149_145;15.A_150_146;15.A_151_147;15.A_152_148;15.A_153_149;15.A_154_150;15.A_155_151;15.A_216_212;15.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355637 345 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__11.A_12.A_12.C__12.G 6t48 1 artifact 20 9 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 12.G A 7 6t48__1__12.G 12 G GSH SMALLMOLECULE cofactor 11 85.49770000000001;115.1412;26.759749999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 11.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;11.A_150_type:hydrophobic_contacts;11.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;11.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;11.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;12.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;12.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;12.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;12.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 12.X;12.V C;A 13;13 12.A_229_225;12.C_239_238;11.A_155_151;11.A_150_146;11.A_216_212 11.A_135_131;11.A_149_145;11.A_150_146;11.A_151_147;11.A_152_148;11.A_153_149;11.A_154_150;11.A_155_151;11.A_216_212;11.A_218_214;12.A_75_71;12.A_78_74;12.A_95_91;12.A_227_223;12.A_229_225;12.A_231_227;12.C_238_237;12.C_239_238;12.C_240_239;12.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355650 358 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__12.A_13.A_13.C__13.G 6t48 1 artifact 20 9 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.G A 7 6t48__1__13.G 13 G GSH SMALLMOLECULE cofactor 11 99.97845;106.19144999999999;-3.3292 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 12.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;12.A_150_type:hydrophobic_contacts;12.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;12.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;12.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;13.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;13.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;13.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;13.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.X;13.V C;A 13;13 13.A_229_225;13.C_239_238;12.A_155_151;12.A_150_146;12.A_216_212 12.A_135_131;12.A_149_145;12.A_150_146;12.A_151_147;12.A_152_148;12.A_153_149;12.A_154_150;12.A_155_151;12.A_216_212;12.A_218_214;13.A_75_71;13.A_78_74;13.A_95_91;13.A_227_223;13.A_229_225;13.A_231_227;13.C_238_237;13.C_239_238;13.C_240_239;13.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355663 371 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__13.A_14.A_14.C__14.G 6t48 1 artifact 20 9 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.G A 7 6t48__1__14.G 14 G GSH SMALLMOLECULE cofactor 11 80.11075;118.47034999999998;-28.8173 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 13.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;13.A_150_type:hydrophobic_contacts;13.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;13.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;13.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;14.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;14.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;14.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;14.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.V;14.X A;C 13;13 14.A_229_225;14.C_239_238;13.A_155_151;13.A_150_146;13.A_216_212 13.A_135_131;13.A_149_145;13.A_150_146;13.A_151_147;13.A_152_148;13.A_153_149;13.A_154_150;13.A_155_151;13.A_216_212;13.A_218_214;14.A_75_71;14.A_78_74;14.A_95_91;14.A_227_223;14.A_229_225;14.A_231_227;14.C_238_237;14.C_239_238;14.C_240_239;14.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355676 384 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__14.A_15.A_15.C__15.G 6t48 1 artifact 20 9 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 15.G A 7 6t48__1__15.G 15 G GSH SMALLMOLECULE cofactor 11 53.35119999999999;135.00885;-14.480850000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 14.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;14.A_150_type:hydrophobic_contacts;14.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;14.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;14.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;15.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;15.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;15.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;15.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 15.V;15.X A;C 13;13 15.A_229_225;15.C_239_238;14.A_155_151;14.A_150_146;14.A_216_212 14.A_135_131;14.A_149_145;14.A_150_146;14.A_151_147;14.A_152_148;14.A_153_149;14.A_154_150;14.A_155_151;14.A_216_212;14.A_218_214;15.A_75_71;15.A_78_74;15.A_95_91;15.A_227_223;15.A_229_225;15.A_231_227;15.C_238_237;15.C_239_238;15.C_240_239;15.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355689 397 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__16.A_16.C_20.A__16.G 6t48 1 artifact 20 9 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 16.G A 7 6t48__1__16.G 16 G GSH SMALLMOLECULE cofactor 11 -132.9512;-19.867650000000005;56.6804 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 16.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;20.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;20.A_150_type:hydrophobic_contacts;20.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;20.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;20.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;16.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;16.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;16.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 16.X;16.V C;A 13;13 20.A_155_151;20.A_150_146;20.A_216_212;16.A_229_225;16.C_239_238 16.A_75_71;16.A_78_74;16.A_95_91;16.A_227_223;16.A_229_225;16.A_231_227;16.C_238_237;16.C_239_238;16.C_240_239;16.C_241_240;20.A_135_131;20.A_149_145;20.A_150_146;20.A_151_147;20.A_152_148;20.A_153_149;20.A_154_150;20.A_155_151;20.A_216_212;20.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355702 410 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__16.A_17.A_17.C__17.G 6t48 1 artifact 20 9 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.G A 7 6t48__1__17.G 17 G GSH SMALLMOLECULE cofactor 11 -115.1412;-26.759749999999997;85.49770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 16.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;16.A_150_type:hydrophobic_contacts;16.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;16.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;16.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;17.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;17.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;17.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;17.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.V;17.X A;C 13;13 17.A_229_225;17.C_239_238;16.A_155_151;16.A_150_146;16.A_216_212 16.A_135_131;16.A_149_145;16.A_150_146;16.A_151_147;16.A_152_148;16.A_153_149;16.A_154_150;16.A_155_151;16.A_216_212;16.A_218_214;17.A_75_71;17.A_78_74;17.A_95_91;17.A_227_223;17.A_229_225;17.A_231_227;17.C_238_237;17.C_239_238;17.C_240_239;17.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355715 423 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__17.A_18.A_18.C__18.G 6t48 1 artifact 20 9 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.G A 7 6t48__1__18.G 18 G GSH SMALLMOLECULE cofactor 11 -106.19144999999999;3.3292;99.97845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 17.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;17.A_150_type:hydrophobic_contacts;17.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;17.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;17.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;18.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;18.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;18.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;18.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.V;18.X A;C 13;13 18.A_229_225;18.C_239_238;17.A_155_151;17.A_150_146;17.A_216_212 17.A_135_131;17.A_149_145;17.A_150_146;17.A_151_147;17.A_152_148;17.A_153_149;17.A_154_150;17.A_155_151;17.A_216_212;17.A_218_214;18.A_75_71;18.A_78_74;18.A_95_91;18.A_227_223;18.A_229_225;18.A_231_227;18.C_238_237;18.C_239_238;18.C_240_239;18.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355728 436 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__18.A_19.A_19.C__19.G 6t48 1 artifact 20 9 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.G A 7 6t48__1__19.G 19 G GSH SMALLMOLECULE cofactor 11 -118.47034999999998;28.8173;80.11075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 18.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;18.A_150_type:hydrophobic_contacts;18.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;18.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;18.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;19.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;19.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;19.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;19.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.V;19.X A;C 13;13 19.A_229_225;19.C_239_238;18.A_155_151;18.A_150_146;18.A_216_212 18.A_135_131;18.A_149_145;18.A_150_146;18.A_151_147;18.A_152_148;18.A_153_149;18.A_154_150;18.A_155_151;18.A_216_212;18.A_218_214;19.A_75_71;19.A_78_74;19.A_95_91;19.A_227_223;19.A_229_225;19.A_231_227;19.C_238_237;19.C_239_238;19.C_240_239;19.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355741 449 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__19.A_20.A_20.C__20.G 6t48 1 artifact 20 9 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 20.G A 7 6t48__1__20.G 20 G GSH SMALLMOLECULE cofactor 11 -135.00885;14.480850000000004;53.35119999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 19.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;19.A_150_type:hydrophobic_contacts;19.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;19.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;19.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;20.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;20.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;20.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;20.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 20.V;20.X A;C 13;13 20.A_229_225;20.C_239_238;19.A_155_151;19.A_150_146;19.A_216_212 19.A_135_131;19.A_149_145;19.A_150_146;19.A_151_147;19.A_152_148;19.A_153_149;19.A_154_150;19.A_155_151;19.A_216_212;19.A_218_214;20.A_75_71;20.A_78_74;20.A_95_91;20.A_227_223;20.A_229_225;20.A_231_227;20.C_238_237;20.C_239_238;20.C_240_239;20.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355754 462 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__21.A_21.C_25.A__21.G 6t48 1 artifact 20 9 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 21.G A 7 6t48__1__21.G 21 G GSH SMALLMOLECULE cofactor 11 -19.867650000000005;-56.6804;132.9512 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 21.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;25.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;25.A_150_type:hydrophobic_contacts;25.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;25.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;25.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;21.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;21.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;21.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 21.V;21.X A;C 13;13 25.A_155_151;25.A_150_146;25.A_216_212;21.A_229_225;21.C_239_238 21.A_75_71;21.A_78_74;21.A_95_91;21.A_227_223;21.A_229_225;21.A_231_227;21.C_238_237;21.C_239_238;21.C_240_239;21.C_241_240;25.A_135_131;25.A_149_145;25.A_150_146;25.A_151_147;25.A_152_148;25.A_153_149;25.A_154_150;25.A_155_151;25.A_216_212;25.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355767 475 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__21.A_22.A_22.C__22.G 6t48 1 artifact 20 9 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.G A 7 6t48__1__22.G 22 G GSH SMALLMOLECULE cofactor 11 -26.759749999999997;-85.49770000000001;115.1412 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 21.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;21.A_150_type:hydrophobic_contacts;21.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;21.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;21.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;22.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;22.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;22.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;22.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.X;22.V C;A 13;13 22.A_229_225;22.C_239_238;21.A_155_151;21.A_150_146;21.A_216_212 21.A_135_131;21.A_149_145;21.A_150_146;21.A_151_147;21.A_152_148;21.A_153_149;21.A_154_150;21.A_155_151;21.A_216_212;21.A_218_214;22.A_75_71;22.A_78_74;22.A_95_91;22.A_227_223;22.A_229_225;22.A_231_227;22.C_238_237;22.C_239_238;22.C_240_239;22.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355780 488 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__22.A_23.A_23.C__23.G 6t48 1 artifact 20 9 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.G A 7 6t48__1__23.G 23 G GSH SMALLMOLECULE cofactor 11 3.3292;-99.97845;106.19144999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 22.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;22.A_150_type:hydrophobic_contacts;22.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;22.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;22.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;23.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;23.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;23.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;23.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.V;23.X A;C 13;13 23.A_229_225;23.C_239_238;22.A_155_151;22.A_150_146;22.A_216_212 22.A_135_131;22.A_149_145;22.A_150_146;22.A_151_147;22.A_152_148;22.A_153_149;22.A_154_150;22.A_155_151;22.A_216_212;22.A_218_214;23.A_75_71;23.A_78_74;23.A_95_91;23.A_227_223;23.A_229_225;23.A_231_227;23.C_238_237;23.C_239_238;23.C_240_239;23.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355793 501 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__23.A_24.A_24.C__24.G 6t48 1 artifact 20 9 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.G A 7 6t48__1__24.G 24 G GSH SMALLMOLECULE cofactor 11 28.8173;-80.11075;118.47034999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 23.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;23.A_150_type:hydrophobic_contacts;23.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;23.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;23.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;24.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;24.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;24.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;24.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.X;24.V C;A 13;13 24.A_229_225;24.C_239_238;23.A_155_151;23.A_150_146;23.A_216_212 23.A_135_131;23.A_149_145;23.A_150_146;23.A_151_147;23.A_152_148;23.A_153_149;23.A_154_150;23.A_155_151;23.A_216_212;23.A_218_214;24.A_75_71;24.A_78_74;24.A_95_91;24.A_227_223;24.A_229_225;24.A_231_227;24.C_238_237;24.C_239_238;24.C_240_239;24.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355806 514 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__24.A_25.A_25.C__25.G 6t48 1 artifact 20 9 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 25.G A 7 6t48__1__25.G 25 G GSH SMALLMOLECULE cofactor 11 14.480850000000004;-53.35119999999999;135.00885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 24.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;24.A_150_type:hydrophobic_contacts;24.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;24.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;24.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;25.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;25.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;25.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;25.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 25.V;25.X A;C 13;13 25.A_229_225;25.C_239_238;24.A_155_151;24.A_150_146;24.A_216_212 24.A_135_131;24.A_149_145;24.A_150_146;24.A_151_147;24.A_152_148;24.A_153_149;24.A_154_150;24.A_155_151;24.A_216_212;24.A_218_214;25.A_75_71;25.A_78_74;25.A_95_91;25.A_227_223;25.A_229_225;25.A_231_227;25.C_238_237;25.C_239_238;25.C_240_239;25.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355819 527 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__26.A_26.C_30.A__26.G 6t48 1 artifact 20 9 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 26.G A 7 6t48__1__26.G 26 G GSH SMALLMOLECULE cofactor 11 -56.6804;-132.9512;19.867650000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 26.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;30.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;30.A_150_type:hydrophobic_contacts;30.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;30.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;30.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;26.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;26.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;26.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 26.X;26.V C;A 13;13 30.A_155_151;30.A_150_146;30.A_216_212;26.A_229_225;26.C_239_238 26.A_75_71;26.A_78_74;26.A_95_91;26.A_227_223;26.A_229_225;26.A_231_227;26.C_238_237;26.C_239_238;26.C_240_239;26.C_241_240;30.A_135_131;30.A_149_145;30.A_150_146;30.A_151_147;30.A_152_148;30.A_153_149;30.A_154_150;30.A_155_151;30.A_216_212;30.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355832 540 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__26.A_27.A_27.C__27.G 6t48 1 artifact 20 9 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.G A 7 6t48__1__27.G 27 G GSH SMALLMOLECULE cofactor 11 -85.49770000000001;-115.1412;26.759749999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 26.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;26.A_150_type:hydrophobic_contacts;26.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;26.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;26.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;27.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;27.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;27.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;27.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.X;27.V C;A 13;13 27.A_229_225;27.C_239_238;26.A_155_151;26.A_150_146;26.A_216_212 26.A_135_131;26.A_149_145;26.A_150_146;26.A_151_147;26.A_152_148;26.A_153_149;26.A_154_150;26.A_155_151;26.A_216_212;26.A_218_214;27.A_75_71;27.A_78_74;27.A_95_91;27.A_227_223;27.A_229_225;27.A_231_227;27.C_238_237;27.C_239_238;27.C_240_239;27.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355845 553 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__27.A_28.A_28.C__28.G 6t48 1 artifact 20 9 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 28.G A 7 6t48__1__28.G 28 G GSH SMALLMOLECULE cofactor 11 -99.97845;-106.19144999999999;-3.3292 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 27.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;27.A_150_type:hydrophobic_contacts;27.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;27.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;27.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;28.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;28.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;28.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;28.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 28.V;28.X A;C 13;13 28.A_229_225;28.C_239_238;27.A_155_151;27.A_150_146;27.A_216_212 27.A_135_131;27.A_149_145;27.A_150_146;27.A_151_147;27.A_152_148;27.A_153_149;27.A_154_150;27.A_155_151;27.A_216_212;27.A_218_214;28.A_75_71;28.A_78_74;28.A_95_91;28.A_227_223;28.A_229_225;28.A_231_227;28.C_238_237;28.C_239_238;28.C_240_239;28.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355858 566 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__28.A_29.A_29.C__29.G 6t48 1 artifact 20 9 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.G A 7 6t48__1__29.G 29 G GSH SMALLMOLECULE cofactor 11 -80.11075;-118.47034999999998;-28.8173 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 28.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;28.A_150_type:hydrophobic_contacts;28.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;28.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;28.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;29.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;29.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;29.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;29.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.X;29.V C;A 13;13 29.A_229_225;29.C_239_238;28.A_155_151;28.A_150_146;28.A_216_212 28.A_135_131;28.A_149_145;28.A_150_146;28.A_151_147;28.A_152_148;28.A_153_149;28.A_154_150;28.A_155_151;28.A_216_212;28.A_218_214;29.A_75_71;29.A_78_74;29.A_95_91;29.A_227_223;29.A_229_225;29.A_231_227;29.C_238_237;29.C_239_238;29.C_240_239;29.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355871 579 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__29.A_30.A_30.C__30.G 6t48 1 artifact 20 9 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 30.G A 7 6t48__1__30.G 30 G GSH SMALLMOLECULE cofactor 11 -53.35119999999999;-135.00885;-14.480850000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 29.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;29.A_150_type:hydrophobic_contacts;29.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;29.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;29.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;30.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;30.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;30.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;30.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 30.V;30.X A;C 13;13 30.A_229_225;30.C_239_238;29.A_155_151;29.A_150_146;29.A_216_212 29.A_135_131;29.A_149_145;29.A_150_146;29.A_151_147;29.A_152_148;29.A_153_149;29.A_154_150;29.A_155_151;29.A_216_212;29.A_218_214;30.A_75_71;30.A_78_74;30.A_95_91;30.A_227_223;30.A_229_225;30.A_231_227;30.C_238_237;30.C_239_238;30.C_240_239;30.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355884 592 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__31.A_31.C_35.A__31.G 6t48 1 artifact 20 9 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 31.G A 7 6t48__1__31.G 31 G GSH SMALLMOLECULE cofactor 11 -132.9512;19.867650000000005;-56.6804 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 31.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;35.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;35.A_150_type:hydrophobic_contacts;35.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;35.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;35.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;31.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;31.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;31.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 31.V;31.X A;C 13;13 35.A_155_151;35.A_150_146;35.A_216_212;31.A_229_225;31.C_239_238 31.A_75_71;31.A_78_74;31.A_95_91;31.A_227_223;31.A_229_225;31.A_231_227;31.C_238_237;31.C_239_238;31.C_240_239;31.C_241_240;35.A_135_131;35.A_149_145;35.A_150_146;35.A_151_147;35.A_152_148;35.A_153_149;35.A_154_150;35.A_155_151;35.A_216_212;35.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355897 605 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__31.A_32.A_32.C__32.G 6t48 1 artifact 20 9 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.G A 7 6t48__1__32.G 32 G GSH SMALLMOLECULE cofactor 11 -115.1412;26.759749999999997;-85.49770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 31.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;31.A_150_type:hydrophobic_contacts;31.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;31.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;31.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;32.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;32.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;32.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;32.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.X;32.V C;A 13;13 32.A_229_225;32.C_239_238;31.A_155_151;31.A_150_146;31.A_216_212 31.A_135_131;31.A_149_145;31.A_150_146;31.A_151_147;31.A_152_148;31.A_153_149;31.A_154_150;31.A_155_151;31.A_216_212;31.A_218_214;32.A_75_71;32.A_78_74;32.A_95_91;32.A_227_223;32.A_229_225;32.A_231_227;32.C_238_237;32.C_239_238;32.C_240_239;32.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355910 618 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__32.A_33.A_33.C__33.G 6t48 1 artifact 20 9 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.G A 7 6t48__1__33.G 33 G GSH SMALLMOLECULE cofactor 11 -106.19144999999999;-3.3292;-99.97845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 32.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;32.A_150_type:hydrophobic_contacts;32.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;32.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;32.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;33.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;33.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;33.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;33.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.X;33.V C;A 13;13 33.A_229_225;33.C_239_238;32.A_155_151;32.A_150_146;32.A_216_212 32.A_135_131;32.A_149_145;32.A_150_146;32.A_151_147;32.A_152_148;32.A_153_149;32.A_154_150;32.A_155_151;32.A_216_212;32.A_218_214;33.A_75_71;33.A_78_74;33.A_95_91;33.A_227_223;33.A_229_225;33.A_231_227;33.C_238_237;33.C_239_238;33.C_240_239;33.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355923 631 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__33.A_34.A_34.C__34.G 6t48 1 artifact 20 9 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.G A 7 6t48__1__34.G 34 G GSH SMALLMOLECULE cofactor 11 -118.47034999999998;-28.8173;-80.11075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 33.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;33.A_150_type:hydrophobic_contacts;33.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;33.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;33.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;34.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;34.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;34.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;34.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.V;34.X A;C 13;13 34.A_229_225;34.C_239_238;33.A_155_151;33.A_150_146;33.A_216_212 33.A_135_131;33.A_149_145;33.A_150_146;33.A_151_147;33.A_152_148;33.A_153_149;33.A_154_150;33.A_155_151;33.A_216_212;33.A_218_214;34.A_75_71;34.A_78_74;34.A_95_91;34.A_227_223;34.A_229_225;34.A_231_227;34.C_238_237;34.C_239_238;34.C_240_239;34.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355936 644 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__34.A_35.A_35.C__35.G 6t48 1 artifact 20 9 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 35.G A 7 6t48__1__35.G 35 G GSH SMALLMOLECULE cofactor 11 -135.00885;-14.480850000000004;-53.35119999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 34.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;34.A_150_type:hydrophobic_contacts;34.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;34.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;34.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;35.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;35.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;35.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;35.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 35.X;35.V C;A 13;13 35.A_229_225;35.C_239_238;34.A_155_151;34.A_150_146;34.A_216_212 34.A_135_131;34.A_149_145;34.A_150_146;34.A_151_147;34.A_152_148;34.A_153_149;34.A_154_150;34.A_155_151;34.A_216_212;34.A_218_214;35.A_75_71;35.A_78_74;35.A_95_91;35.A_227_223;35.A_229_225;35.A_231_227;35.C_238_237;35.C_239_238;35.C_240_239;35.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355949 657 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__36.A_36.C_40.A__36.G 6t48 1 artifact 20 9 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 36.G A 7 6t48__1__36.G 36 G GSH SMALLMOLECULE cofactor 11 -19.867650000000005;56.6804;-132.9512 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 36.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;40.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;40.A_150_type:hydrophobic_contacts;40.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;40.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;40.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;36.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;36.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;36.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 36.V;36.X A;C 13;13 40.A_155_151;40.A_150_146;40.A_216_212;36.A_229_225;36.C_239_238 36.A_75_71;36.A_78_74;36.A_95_91;36.A_227_223;36.A_229_225;36.A_231_227;36.C_238_237;36.C_239_238;36.C_240_239;36.C_241_240;40.A_135_131;40.A_149_145;40.A_150_146;40.A_151_147;40.A_152_148;40.A_153_149;40.A_154_150;40.A_155_151;40.A_216_212;40.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355962 670 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__36.A_37.A_37.C__37.G 6t48 1 artifact 20 9 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 37.G A 7 6t48__1__37.G 37 G GSH SMALLMOLECULE cofactor 11 -26.759749999999997;85.49770000000001;-115.1412 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 36.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;36.A_150_type:hydrophobic_contacts;36.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;36.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;36.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;37.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;37.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;37.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;37.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 37.V;37.X A;C 13;13 37.A_229_225;37.C_239_238;36.A_155_151;36.A_150_146;36.A_216_212 36.A_135_131;36.A_149_145;36.A_150_146;36.A_151_147;36.A_152_148;36.A_153_149;36.A_154_150;36.A_155_151;36.A_216_212;36.A_218_214;37.A_75_71;37.A_78_74;37.A_95_91;37.A_227_223;37.A_229_225;37.A_231_227;37.C_238_237;37.C_239_238;37.C_240_239;37.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355975 683 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__37.A_38.A_38.C__38.G 6t48 1 artifact 20 9 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.G A 7 6t48__1__38.G 38 G GSH SMALLMOLECULE cofactor 11 3.3292;99.97845;-106.19144999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 37.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;37.A_150_type:hydrophobic_contacts;37.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;37.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;37.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;38.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;38.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;38.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;38.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.V;38.X A;C 13;13 38.A_229_225;38.C_239_238;37.A_155_151;37.A_150_146;37.A_216_212 37.A_135_131;37.A_149_145;37.A_150_146;37.A_151_147;37.A_152_148;37.A_153_149;37.A_154_150;37.A_155_151;37.A_216_212;37.A_218_214;38.A_75_71;38.A_78_74;38.A_95_91;38.A_227_223;38.A_229_225;38.A_231_227;38.C_238_237;38.C_239_238;38.C_240_239;38.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -355988 696 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__38.A_39.A_39.C__39.G 6t48 1 artifact 20 9 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.G A 7 6t48__1__39.G 39 G GSH SMALLMOLECULE cofactor 11 28.8173;80.11075;-118.47034999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 38.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;38.A_150_type:hydrophobic_contacts;38.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;38.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;38.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;39.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;39.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;39.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;39.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.V;39.X A;C 13;13 39.A_229_225;39.C_239_238;38.A_155_151;38.A_150_146;38.A_216_212 38.A_135_131;38.A_149_145;38.A_150_146;38.A_151_147;38.A_152_148;38.A_153_149;38.A_154_150;38.A_155_151;38.A_216_212;38.A_218_214;39.A_75_71;39.A_78_74;39.A_95_91;39.A_227_223;39.A_229_225;39.A_231_227;39.C_238_237;39.C_239_238;39.C_240_239;39.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356001 709 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__39.A_40.A_40.C__40.G 6t48 1 artifact 20 9 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 40.G A 7 6t48__1__40.G 40 G GSH SMALLMOLECULE cofactor 11 14.480850000000004;53.35119999999999;-135.00885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 39.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;39.A_150_type:hydrophobic_contacts;39.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;39.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;39.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;40.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;40.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;40.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;40.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 40.X;40.V C;A 13;13 40.A_229_225;40.C_239_238;39.A_155_151;39.A_150_146;39.A_216_212 39.A_135_131;39.A_149_145;39.A_150_146;39.A_151_147;39.A_152_148;39.A_153_149;39.A_154_150;39.A_155_151;39.A_216_212;39.A_218_214;40.A_75_71;40.A_78_74;40.A_95_91;40.A_227_223;40.A_229_225;40.A_231_227;40.C_238_237;40.C_239_238;40.C_240_239;40.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356014 722 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__41.A_41.C_45.A__41.G 6t48 1 artifact 20 9 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 41.G A 7 6t48__1__41.G 41 G GSH SMALLMOLECULE cofactor 11 -56.6804;132.9512;-19.867650000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 41.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;45.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;45.A_150_type:hydrophobic_contacts;45.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;45.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;45.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;41.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;41.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;41.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 41.V;41.X A;C 13;13 45.A_155_151;45.A_150_146;45.A_216_212;41.A_229_225;41.C_239_238 41.A_75_71;41.A_78_74;41.A_95_91;41.A_227_223;41.A_229_225;41.A_231_227;41.C_238_237;41.C_239_238;41.C_240_239;41.C_241_240;45.A_135_131;45.A_149_145;45.A_150_146;45.A_151_147;45.A_152_148;45.A_153_149;45.A_154_150;45.A_155_151;45.A_216_212;45.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356027 735 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__41.A_42.A_42.C__42.G 6t48 1 artifact 20 9 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.G A 7 6t48__1__42.G 42 G GSH SMALLMOLECULE cofactor 11 -85.49770000000001;115.1412;-26.759749999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 41.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;41.A_150_type:hydrophobic_contacts;41.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;41.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;41.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;42.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;42.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;42.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;42.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.X;42.V C;A 13;13 42.A_229_225;42.C_239_238;41.A_155_151;41.A_150_146;41.A_216_212 41.A_135_131;41.A_149_145;41.A_150_146;41.A_151_147;41.A_152_148;41.A_153_149;41.A_154_150;41.A_155_151;41.A_216_212;41.A_218_214;42.A_75_71;42.A_78_74;42.A_95_91;42.A_227_223;42.A_229_225;42.A_231_227;42.C_238_237;42.C_239_238;42.C_240_239;42.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356040 748 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__42.A_43.A_43.C__43.G 6t48 1 artifact 20 9 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 43.G A 7 6t48__1__43.G 43 G GSH SMALLMOLECULE cofactor 11 -99.97845;106.19144999999999;3.3292 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 42.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;42.A_150_type:hydrophobic_contacts;42.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;42.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;42.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;43.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;43.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;43.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;43.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 43.V;43.X A;C 13;13 43.A_229_225;43.C_239_238;42.A_155_151;42.A_150_146;42.A_216_212 42.A_135_131;42.A_149_145;42.A_150_146;42.A_151_147;42.A_152_148;42.A_153_149;42.A_154_150;42.A_155_151;42.A_216_212;42.A_218_214;43.A_75_71;43.A_78_74;43.A_95_91;43.A_227_223;43.A_229_225;43.A_231_227;43.C_238_237;43.C_239_238;43.C_240_239;43.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356053 761 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__43.A_44.A_44.C__44.G 6t48 1 artifact 20 9 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.G A 7 6t48__1__44.G 44 G GSH SMALLMOLECULE cofactor 11 -80.11075;118.47034999999998;28.8173 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 43.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;43.A_150_type:hydrophobic_contacts;43.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;43.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;43.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;44.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;44.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;44.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;44.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.X;44.V C;A 13;13 44.A_229_225;44.C_239_238;43.A_155_151;43.A_150_146;43.A_216_212 43.A_135_131;43.A_149_145;43.A_150_146;43.A_151_147;43.A_152_148;43.A_153_149;43.A_154_150;43.A_155_151;43.A_216_212;43.A_218_214;44.A_75_71;44.A_78_74;44.A_95_91;44.A_227_223;44.A_229_225;44.A_231_227;44.C_238_237;44.C_239_238;44.C_240_239;44.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356066 774 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__44.A_45.A_45.C__45.G 6t48 1 artifact 20 9 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 45.G A 7 6t48__1__45.G 45 G GSH SMALLMOLECULE cofactor 11 -53.35119999999999;135.00885;14.480850000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 44.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;44.A_150_type:hydrophobic_contacts;44.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;44.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;44.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;45.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;45.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;45.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;45.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 45.X;45.V C;A 13;13 45.A_229_225;45.C_239_238;44.A_155_151;44.A_150_146;44.A_216_212 44.A_135_131;44.A_149_145;44.A_150_146;44.A_151_147;44.A_152_148;44.A_153_149;44.A_154_150;44.A_155_151;44.A_216_212;44.A_218_214;45.A_75_71;45.A_78_74;45.A_95_91;45.A_227_223;45.A_229_225;45.A_231_227;45.C_238_237;45.C_239_238;45.C_240_239;45.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356079 787 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__46.A_46.C_50.A__46.G 6t48 1 artifact 20 9 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 46.G A 7 6t48__1__46.G 46 G GSH SMALLMOLECULE cofactor 11 132.9512;-19.867650000000005;-56.6804 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 46.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;50.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;50.A_150_type:hydrophobic_contacts;50.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;50.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;50.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;46.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;46.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;46.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 46.X;46.V C;A 13;13 50.A_155_151;50.A_150_146;50.A_216_212;46.A_229_225;46.C_239_238 46.A_75_71;46.A_78_74;46.A_95_91;46.A_227_223;46.A_229_225;46.A_231_227;46.C_238_237;46.C_239_238;46.C_240_239;46.C_241_240;50.A_135_131;50.A_149_145;50.A_150_146;50.A_151_147;50.A_152_148;50.A_153_149;50.A_154_150;50.A_155_151;50.A_216_212;50.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356092 800 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__46.A_47.A_47.C__47.G 6t48 1 artifact 20 9 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 47.G A 7 6t48__1__47.G 47 G GSH SMALLMOLECULE cofactor 11 115.1412;-26.759749999999997;-85.49770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 46.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;46.A_150_type:hydrophobic_contacts;46.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;46.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;46.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;47.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;47.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;47.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;47.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 47.V;47.X A;C 13;13 47.A_229_225;47.C_239_238;46.A_155_151;46.A_150_146;46.A_216_212 46.A_135_131;46.A_149_145;46.A_150_146;46.A_151_147;46.A_152_148;46.A_153_149;46.A_154_150;46.A_155_151;46.A_216_212;46.A_218_214;47.A_75_71;47.A_78_74;47.A_95_91;47.A_227_223;47.A_229_225;47.A_231_227;47.C_238_237;47.C_239_238;47.C_240_239;47.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356105 813 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__47.A_48.A_48.C__48.G 6t48 1 artifact 20 9 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.G A 7 6t48__1__48.G 48 G GSH SMALLMOLECULE cofactor 11 106.19144999999999;3.3292;-99.97845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 47.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;47.A_150_type:hydrophobic_contacts;47.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;47.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;47.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;48.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;48.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;48.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;48.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.X;48.V C;A 13;13 48.A_229_225;48.C_239_238;47.A_155_151;47.A_150_146;47.A_216_212 47.A_135_131;47.A_149_145;47.A_150_146;47.A_151_147;47.A_152_148;47.A_153_149;47.A_154_150;47.A_155_151;47.A_216_212;47.A_218_214;48.A_75_71;48.A_78_74;48.A_95_91;48.A_227_223;48.A_229_225;48.A_231_227;48.C_238_237;48.C_239_238;48.C_240_239;48.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356118 826 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__48.A_49.A_49.C__49.G 6t48 1 artifact 20 9 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 49.G A 7 6t48__1__49.G 49 G GSH SMALLMOLECULE cofactor 11 118.47034999999998;28.8173;-80.11075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 48.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;48.A_150_type:hydrophobic_contacts;48.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;48.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;48.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;49.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;49.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;49.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;49.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 49.V;49.X A;C 13;13 49.A_229_225;49.C_239_238;48.A_155_151;48.A_150_146;48.A_216_212 48.A_135_131;48.A_149_145;48.A_150_146;48.A_151_147;48.A_152_148;48.A_153_149;48.A_154_150;48.A_155_151;48.A_216_212;48.A_218_214;49.A_75_71;49.A_78_74;49.A_95_91;49.A_227_223;49.A_229_225;49.A_231_227;49.C_238_237;49.C_239_238;49.C_240_239;49.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356131 839 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__49.A_50.A_50.C__50.G 6t48 1 artifact 20 9 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 50.G A 7 6t48__1__50.G 50 G GSH SMALLMOLECULE cofactor 11 135.00885;14.480850000000004;-53.35119999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 49.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;49.A_150_type:hydrophobic_contacts;49.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;49.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;49.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;50.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;50.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;50.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;50.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 50.V;50.X A;C 13;13 50.A_229_225;50.C_239_238;49.A_155_151;49.A_150_146;49.A_216_212 49.A_135_131;49.A_149_145;49.A_150_146;49.A_151_147;49.A_152_148;49.A_153_149;49.A_154_150;49.A_155_151;49.A_216_212;49.A_218_214;50.A_75_71;50.A_78_74;50.A_95_91;50.A_227_223;50.A_229_225;50.A_231_227;50.C_238_237;50.C_239_238;50.C_240_239;50.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356144 852 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__51.A_51.C_55.A__51.G 6t48 1 artifact 20 9 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 51.G A 7 6t48__1__51.G 51 G GSH SMALLMOLECULE cofactor 11 19.867650000000005;-56.6804;-132.9512 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 51.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;55.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;55.A_150_type:hydrophobic_contacts;55.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;55.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;55.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;51.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;51.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;51.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 51.X;51.V C;A 13;13 55.A_155_151;55.A_150_146;55.A_216_212;51.A_229_225;51.C_239_238 51.A_75_71;51.A_78_74;51.A_95_91;51.A_227_223;51.A_229_225;51.A_231_227;51.C_238_237;51.C_239_238;51.C_240_239;51.C_241_240;55.A_135_131;55.A_149_145;55.A_150_146;55.A_151_147;55.A_152_148;55.A_153_149;55.A_154_150;55.A_155_151;55.A_216_212;55.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356157 865 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__51.A_52.A_52.C__52.G 6t48 1 artifact 20 9 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.G A 7 6t48__1__52.G 52 G GSH SMALLMOLECULE cofactor 11 26.759749999999997;-85.49770000000001;-115.1412 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 51.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;51.A_150_type:hydrophobic_contacts;51.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;51.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;51.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;52.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;52.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;52.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;52.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.V;52.X A;C 13;13 52.A_229_225;52.C_239_238;51.A_155_151;51.A_150_146;51.A_216_212 51.A_135_131;51.A_149_145;51.A_150_146;51.A_151_147;51.A_152_148;51.A_153_149;51.A_154_150;51.A_155_151;51.A_216_212;51.A_218_214;52.A_75_71;52.A_78_74;52.A_95_91;52.A_227_223;52.A_229_225;52.A_231_227;52.C_238_237;52.C_239_238;52.C_240_239;52.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356170 878 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__52.A_53.A_53.C__53.G 6t48 1 artifact 20 9 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.G A 7 6t48__1__53.G 53 G GSH SMALLMOLECULE cofactor 11 -3.3292;-99.97845;-106.19144999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 52.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;52.A_150_type:hydrophobic_contacts;52.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;52.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;52.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;53.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;53.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;53.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;53.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.X;53.V C;A 13;13 53.A_229_225;53.C_239_238;52.A_155_151;52.A_150_146;52.A_216_212 52.A_135_131;52.A_149_145;52.A_150_146;52.A_151_147;52.A_152_148;52.A_153_149;52.A_154_150;52.A_155_151;52.A_216_212;52.A_218_214;53.A_75_71;53.A_78_74;53.A_95_91;53.A_227_223;53.A_229_225;53.A_231_227;53.C_238_237;53.C_239_238;53.C_240_239;53.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356183 891 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__53.A_54.A_54.C__54.G 6t48 1 artifact 20 9 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.G A 7 6t48__1__54.G 54 G GSH SMALLMOLECULE cofactor 11 -28.8173;-80.11075;-118.47034999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 53.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;53.A_150_type:hydrophobic_contacts;53.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;53.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;53.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;54.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;54.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;54.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;54.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.X;54.V C;A 13;13 54.A_229_225;54.C_239_238;53.A_155_151;53.A_150_146;53.A_216_212 53.A_135_131;53.A_149_145;53.A_150_146;53.A_151_147;53.A_152_148;53.A_153_149;53.A_154_150;53.A_155_151;53.A_216_212;53.A_218_214;54.A_75_71;54.A_78_74;54.A_95_91;54.A_227_223;54.A_229_225;54.A_231_227;54.C_238_237;54.C_239_238;54.C_240_239;54.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356196 904 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__54.A_55.A_55.C__55.G 6t48 1 artifact 20 9 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 55.G A 7 6t48__1__55.G 55 G GSH SMALLMOLECULE cofactor 11 -14.480850000000004;-53.35119999999999;-135.00885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 54.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;54.A_150_type:hydrophobic_contacts;54.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;54.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;54.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;55.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;55.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;55.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;55.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 55.V;55.X A;C 13;13 55.A_229_225;55.C_239_238;54.A_155_151;54.A_150_146;54.A_216_212 54.A_135_131;54.A_149_145;54.A_150_146;54.A_151_147;54.A_152_148;54.A_153_149;54.A_154_150;54.A_155_151;54.A_216_212;54.A_218_214;55.A_75_71;55.A_78_74;55.A_95_91;55.A_227_223;55.A_229_225;55.A_231_227;55.C_238_237;55.C_239_238;55.C_240_239;55.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356209 917 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__56.A_56.C_60.A__56.G 6t48 1 artifact 20 9 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 56.G A 7 6t48__1__56.G 56 G GSH SMALLMOLECULE cofactor 11 56.6804;-132.9512;-19.867650000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 56.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;60.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;60.A_150_type:hydrophobic_contacts;60.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;60.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;60.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;56.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;56.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;56.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0 56.X;56.V C;A 13;13 60.A_155_151;60.A_150_146;60.A_216_212;56.A_229_225;56.C_239_238 56.A_75_71;56.A_78_74;56.A_95_91;56.A_227_223;56.A_229_225;56.A_231_227;56.C_238_237;56.C_239_238;56.C_240_239;56.C_241_240;60.A_135_131;60.A_149_145;60.A_150_146;60.A_151_147;60.A_152_148;60.A_153_149;60.A_154_150;60.A_155_151;60.A_216_212;60.A_218_214 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356222 930 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__56.A_57.A_57.C__57.G 6t48 1 artifact 20 9 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 57.G A 7 6t48__1__57.G 57 G GSH SMALLMOLECULE cofactor 11 85.49770000000001;-115.1412;-26.759749999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 56.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;56.A_150_type:hydrophobic_contacts;56.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;56.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;56.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;57.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;57.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;57.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;57.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 57.X;57.V C;A 13;13 57.A_229_225;57.C_239_238;56.A_155_151;56.A_150_146;56.A_216_212 56.A_135_131;56.A_149_145;56.A_150_146;56.A_151_147;56.A_152_148;56.A_153_149;56.A_154_150;56.A_155_151;56.A_216_212;56.A_218_214;57.A_75_71;57.A_78_74;57.A_95_91;57.A_227_223;57.A_229_225;57.A_231_227;57.C_238_237;57.C_239_238;57.C_240_239;57.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356235 943 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__57.A_58.A_58.C__58.G 6t48 1 artifact 20 9 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.G A 7 6t48__1__58.G 58 G GSH SMALLMOLECULE cofactor 11 99.97845;-106.19144999999999;3.3292 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 57.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;57.A_150_type:hydrophobic_contacts;57.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;57.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;57.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;58.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;58.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;58.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;58.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.X;58.V C;A 13;13 58.A_229_225;58.C_239_238;57.A_155_151;57.A_150_146;57.A_216_212 57.A_135_131;57.A_149_145;57.A_150_146;57.A_151_147;57.A_152_148;57.A_153_149;57.A_154_150;57.A_155_151;57.A_216_212;57.A_218_214;58.A_75_71;58.A_78_74;58.A_95_91;58.A_227_223;58.A_229_225;58.A_231_227;58.C_238_237;58.C_239_238;58.C_240_239;58.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356248 956 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__58.A_59.A_59.C__59.G 6t48 1 artifact 20 9 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 59.G A 7 6t48__1__59.G 59 G GSH SMALLMOLECULE cofactor 11 80.11075;-118.47034999999998;28.8173 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 58.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;58.A_150_type:hydrophobic_contacts;58.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;58.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;58.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;59.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;59.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;59.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;59.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 59.X;59.V C;A 13;13 59.A_229_225;59.C_239_238;58.A_155_151;58.A_150_146;58.A_216_212 58.A_135_131;58.A_149_145;58.A_150_146;58.A_151_147;58.A_152_148;58.A_153_149;58.A_154_150;58.A_155_151;58.A_216_212;58.A_218_214;59.A_75_71;59.A_78_74;59.A_95_91;59.A_227_223;59.A_229_225;59.A_231_227;59.C_238_237;59.C_239_238;59.C_240_239;59.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356261 969 6T48__G__GSH 0.934 0.186 63.42 1.0 20.0 1.0 A 303.0 G 7.0 . True 0.108;0.11;0.089;0.099;0.104;0.101;0.118;0.111;0.103;0.113;0.094;0.104;0.24;0.099;0.145;0.162 -0.413;-0.113;-0.615;-0.777;-0.29;-0.458;-0.372;-0.538;-0.656;-0.099;-0.48;-0.58;1.139;-0.275;0.537;0.675 0.966;0.976;0.965;0.974;0.974;0.967;0.968;0.935;0.959;0.953;0.963;0.927;0.934;0.904;0.855;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.42;11.53;11.88;5.21;4.25;8.77;2.96;4.31;7.96;8.13;10.35;7.97;5.48;7.57;6.8;11.99;12.96;9.54;11.03;20.34;13.79;9.28;14.25;13.21;14.27;14.78;38.69;45.88;51.12;63.41;7.12;6.59;10.42;14.19;4.63;10.31;15.9;12.89;16.63;8.75;16.61;22.04;9.33;7.91;9.11;14.21;7.9;10.23;5.74;9.07;7.45;8.1;8.78;7.31;8.9;12.36;16.08;10.54;13.33;6.01;11.65;11.89;11.84;18.11;21.08;23.29;25.02;26.47;25.56;8.78;4.87;10.58;8.74;3.61;9.59;8.07;10.2;23.47;12.57;12.99;6.53;1.54;10.98;9.64;3.9;5.53;5.14;3.65;4.89;6.91;10.91;12.5;11.84;18.67;16.35;13.32;14.77;23.66;17.38;16.68;20.61;17.37;13.81;9.27;11.46;15.06;11.22;23.43;28.27;30.08;58.01;43.48;91.51;125.28;121.88;131.76;28.53;22.61;37.43;35.97;51.59;60.85;60.27;39.25;73.53;52.44;60.74;76.69;63.69;29.74;14.21;23.14;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;10;13;8;10;12;12;13;7;10;10;5;6;9 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 8;5;8;9;12;7;9;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T48_A:LEU.75-.;6T48_A:ALA.77-.;6T48_A:MET.78-.;6T48_A:GLU.94-.;6T48_A:TYR.95-.;6T48_A:VAL.96-.;6T48_A:GLN.97-.;6T48_A:ARG.227-.;6T48_A:ARG.229-.;6T48_A:TYR.231-.;6T48_C:SER.237-.;6T48_C:GLN.238-.;6T48_C:GLU.239-.;6T48_C:GLY.240-.;6T48_C:ALA.241-.;6T48_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False G . 7.0 20.0 20.0 0.0 False 109.95;126.25;129.81;116.3;131.62;104.94;81.25;65.02;65.24;32.07;42.88;24.76;29.74;38.04;52.29;28.16;19.23;32.91;18.51;19.52 109.95000457763672;126.25;129.80999755859375;116.30000305175781;131.62001037597656;104.94000244140625;81.25;65.0199966430664;65.23999786376953;32.06999969482422;42.880001068115234;24.760000228881836;29.740001678466797;38.040000915527344;52.290000915527344;28.15999984741211;19.23000144958496;32.90999984741211;18.510000228881836;19.520000457763672 42.52499961853027;40.709999084472656;43.480003356933594;51.59000015258789;51.94000053405762;37.73500061035156;31.074999809265137;28.21500015258789;27.3149995803833;25.559999465942383;22.040000915527344;19.755000114440918;16.655000686645508;22.040000915527344;28.40000057220459;17.0;13.789999961853027;15.714999675750732;12.569999694824219;19.23000144958496 False 20.0 20.0 0.0 0.1804332733154297 2.882967472076416 2.17 0.2 0.2 4.54 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.47 1.86 6992.0 1.229309657323416 18.527264059050268 11.360000610351562 2.17 2.17 3.6 6T48 True 0.0 False True 6T48_GSH_G 6t48 2019-10-12 240-meric X-RAY DIFFRACTION VIRUS 2.17 6t48__1__59.A_60.A_60.C__60.G 6t48 1 artifact 20 9 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 60.G A 7 6t48__1__60.G 60 G GSH SMALLMOLECULE cofactor 11 53.35119999999999;-135.00885;14.480850000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 9 59.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;59.A_150_type:hydrophobic_contacts;59.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;59.A_216_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;59.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;60.C_239_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;60.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;60.A_229_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;60.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2__8099296,SCOP2__8099295,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 60.X;60.V C;A 13;13 60.A_229_225;60.C_239_238;59.A_155_151;59.A_150_146;59.A_216_212 59.A_135_131;59.A_149_145;59.A_150_146;59.A_151_147;59.A_152_148;59.A_153_149;59.A_154_150;59.A_155_151;59.A_216_212;59.A_218_214;60.A_75_71;60.A_78_74;60.A_95_91;60.A_227_223;60.A_229_225;60.A_231_227;60.C_238_237;60.C_239_238;60.C_240_239;60.C_241_240 15.0 0.98 18.0 0.91 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '89', '117', '116', '285', '285'] ['63.73', '66.33', '67.85', '67.17', '65.76', '32.44', '46.77', '109.70', '110.06'] ['16.23', '14.60', '29.93', '29.94', '33.69', '18.57', '22.35', '42.35', '43.27'] ['12.84', '6.77', '1.74', '0.76', '1.88', '11.55', '21.87', '6.15', '2.31'] ['0.00', '0.15', '1.37', '1.37', '4.49', '0.00', '0.00', '0.70', '1.40'] ['76.13', '-103.74', '-162.53', '17.60', '-0.25', '34.95', '-92.01', '140.76', '-38.90'] ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.43', '-2.16'] ['1.56', '1.23'] Pass GSH -356766 1474 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__1.A_5.A__1.N 6t4c 1 artifact 22 11 1.A;5.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.N C 9 6t4c__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 132.06365;19.044249999999998;57.356049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 5.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;5.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;5.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;5.A_150_type:hydrophobic_contacts;5.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;5.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;5.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;5.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.A;1.C;5.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.U;5.S;1.S C;A;A 10;10;10 5.A_155_151;5.A_150_146;5.A_149_145;5.A_216_212;1.A_229_225;1.A_227_223 1.A_75_71;1.A_78_74;1.A_95_91;1.A_125_121;1.A_227_223;1.A_229_225;1.A_231_227;1.C_238_237;1.C_239_238;1.C_240_239;1.C_241_240;5.A_135_131;5.A_149_145;5.A_150_146;5.A_151_147;5.A_152_148;5.A_153_149;5.A_154_150;5.A_155_151;5.A_216_212;5.A_218_214;5.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356780 1488 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__1.A_2.A__2.N 6t4c 1 artifact 22 11 1.A;2.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.N C 9 6t4c__1__2.N 2 N GSH SMALLMOLECULE cofactor 11 115.0436;25.514699999999998;84.89505 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 1.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_150_type:hydrophobic_contacts;1.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;2.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 1.A;2.A;2.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.U;2.S;1.S C;A;A 10;10;10 2.A_229_225;2.A_227_223;1.A_149_145;1.A_155_151;1.A_150_146;1.A_216_212 1.A_135_131;1.A_149_145;1.A_150_146;1.A_151_147;1.A_152_148;1.A_153_149;1.A_154_150;1.A_155_151;1.A_216_212;1.A_218_214;1.A_219_215;2.A_75_71;2.A_78_74;2.A_95_91;2.A_125_121;2.A_227_223;2.A_229_225;2.A_231_227;2.C_238_237;2.C_239_238;2.C_240_239;2.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356794 1502 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__2.A_3.A__3.N 6t4c 1 artifact 22 10 2.A;3.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 3.N C 9 6t4c__1__3.N 3 N GSH SMALLMOLECULE cofactor 11 106.54894999999999;-3.27515;98.63989999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 2.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_150_type:hydrophobic_contacts;2.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;3.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 2.A;3.A;3.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 2.S;3.S;3.U A;A;C 10;10;10 3.A_229_225;3.A_227_223;2.A_149_145;2.A_155_151;2.A_150_146;2.A_216_212 2.A_135_131;2.A_149_145;2.A_150_146;2.A_151_147;2.A_152_148;2.A_153_149;2.A_154_150;2.A_155_151;2.A_216_212;2.A_218_214;2.A_219_215;3.A_75_71;3.A_78_74;3.A_95_91;3.A_125_121;3.A_227_223;3.A_229_225;3.A_231_227;3.C_238_237;3.C_239_238;3.C_240_239;3.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356808 1516 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__3.A_4.A__4.N 6t4c 1 artifact 22 10 3.A;4.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.N C 9 6t4c__1__4.N 4 N GSH SMALLMOLECULE cofactor 11 118.31890000000001;-27.539000000000005;79.59565 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 3.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;3.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;3.A_150_type:hydrophobic_contacts;3.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;3.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;4.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;4.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 3.A;4.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 3.A;4.A;4.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 4.U;3.S;4.S C;A;A 10;10;10 4.A_229_225;4.A_227_223;3.A_149_145;3.A_155_151;3.A_150_146;3.A_216_212 3.A_135_131;3.A_149_145;3.A_150_146;3.A_151_147;3.A_152_148;3.A_153_149;3.A_154_150;3.A_155_151;3.A_216_212;3.A_218_214;3.A_219_215;4.A_75_71;4.A_78_74;4.A_95_91;4.A_125_121;4.A_227_223;4.A_229_225;4.A_231_227;4.C_238_237;4.C_239_238;4.C_240_239;4.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356822 1530 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__4.A_5.A__5.N 6t4c 1 artifact 22 11 4.A;5.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 5.N C 9 6t4c__1__5.N 5 N GSH SMALLMOLECULE cofactor 11 134.08784999999997;-13.744750000000002;54.0809 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 4.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;4.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;4.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;4.A_150_type:hydrophobic_contacts;4.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;4.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;4.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;5.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;5.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;5.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;5.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 4.A;5.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 4.A;5.A;5.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 5.U;5.S;4.S C;A;A 10;10;10 5.A_229_225;5.A_227_223;4.A_149_145;4.A_155_151;4.A_150_146;4.A_216_212 4.A_135_131;4.A_149_145;4.A_150_146;4.A_151_147;4.A_152_148;4.A_153_149;4.A_154_150;4.A_155_151;4.A_216_212;4.A_218_214;4.A_219_215;5.A_75_71;5.A_78_74;5.A_95_91;5.A_125_121;5.A_227_223;5.A_229_225;5.A_231_227;5.C_238_237;5.C_239_238;5.C_240_239;5.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356836 1544 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__10.A_6.A__6.N 6t4c 1 artifact 22 11 10.A;6.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 6.N C 9 6t4c__1__6.N 6 N GSH SMALLMOLECULE cofactor 11 19.044249999999998;57.356049999999996;132.06365 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 10.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;10.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;10.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;10.A_150_type:hydrophobic_contacts;10.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;10.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;10.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;6.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;6.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;6.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.A;6.A;6.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 10.S;6.S;6.U A;A;C 10;10;10 10.A_155_151;10.A_150_146;10.A_149_145;10.A_216_212;6.A_229_225;6.A_227_223 6.A_75_71;6.A_78_74;6.A_95_91;6.A_125_121;6.A_227_223;6.A_229_225;6.A_231_227;6.C_238_237;6.C_239_238;6.C_240_239;6.C_241_240;10.A_135_131;10.A_149_145;10.A_150_146;10.A_151_147;10.A_152_148;10.A_153_149;10.A_154_150;10.A_155_151;10.A_216_212;10.A_218_214;10.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356850 1558 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__6.A_7.A__7.N 6t4c 1 artifact 22 11 6.A;7.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.N C 9 6t4c__1__7.N 7 N GSH SMALLMOLECULE cofactor 11 25.514699999999998;84.89505;115.0436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 6.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;6.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;6.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;6.A_150_type:hydrophobic_contacts;6.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;6.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;6.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;7.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;7.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;7.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;7.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 6.A;7.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 6.A;7.A;7.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 7.U;6.S;7.S C;A;A 10;10;10 7.A_229_225;7.A_227_223;6.A_149_145;6.A_155_151;6.A_150_146;6.A_216_212 6.A_135_131;6.A_149_145;6.A_150_146;6.A_151_147;6.A_152_148;6.A_153_149;6.A_154_150;6.A_155_151;6.A_216_212;6.A_218_214;6.A_219_215;7.A_75_71;7.A_78_74;7.A_95_91;7.A_125_121;7.A_227_223;7.A_229_225;7.A_231_227;7.C_238_237;7.C_239_238;7.C_240_239;7.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356864 1572 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__7.A_8.A__8.N 6t4c 1 artifact 22 11 7.A;8.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.N C 9 6t4c__1__8.N 8 N GSH SMALLMOLECULE cofactor 11 -3.27515;98.63989999999998;106.54894999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 7.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;7.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;7.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;7.A_150_type:hydrophobic_contacts;7.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;7.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;7.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;8.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;8.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;8.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;8.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 7.A;8.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 7.A;8.A;8.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 8.U;8.S;7.S C;A;A 10;10;10 8.A_229_225;8.A_227_223;7.A_149_145;7.A_155_151;7.A_150_146;7.A_216_212 7.A_135_131;7.A_149_145;7.A_150_146;7.A_151_147;7.A_152_148;7.A_153_149;7.A_154_150;7.A_155_151;7.A_216_212;7.A_218_214;7.A_219_215;8.A_75_71;8.A_78_74;8.A_95_91;8.A_125_121;8.A_227_223;8.A_229_225;8.A_231_227;8.C_238_237;8.C_239_238;8.C_240_239;8.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356878 1586 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__8.A_9.A__9.N 6t4c 1 artifact 22 11 8.A;9.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 9.N C 9 6t4c__1__9.N 9 N GSH SMALLMOLECULE cofactor 11 -27.539000000000005;79.59565;118.31890000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 8.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;8.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;8.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;8.A_150_type:hydrophobic_contacts;8.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;8.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;8.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;9.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;9.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;9.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;9.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 8.A;9.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 8.A;9.A;9.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 9.U;9.S;8.S C;A;A 10;10;10 9.A_229_225;9.A_227_223;8.A_149_145;8.A_155_151;8.A_150_146;8.A_216_212 8.A_135_131;8.A_149_145;8.A_150_146;8.A_151_147;8.A_152_148;8.A_153_149;8.A_154_150;8.A_155_151;8.A_216_212;8.A_218_214;8.A_219_215;9.A_75_71;9.A_78_74;9.A_95_91;9.A_125_121;9.A_227_223;9.A_229_225;9.A_231_227;9.C_238_237;9.C_239_238;9.C_240_239;9.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356892 1600 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__10.A_9.A__10.N 6t4c 1 artifact 22 11 10.A;9.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.N C 9 6t4c__1__10.N 10 N GSH SMALLMOLECULE cofactor 11 -13.744750000000002;54.0809;134.08784999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 9.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;9.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;9.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;9.A_150_type:hydrophobic_contacts;9.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;9.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;9.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;10.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;10.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;10.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;10.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;9.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.A;10.C;9.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 10.U;9.S;10.S C;A;A 10;10;10 10.A_229_225;10.A_227_223;9.A_149_145;9.A_155_151;9.A_150_146;9.A_216_212 9.A_135_131;9.A_149_145;9.A_150_146;9.A_151_147;9.A_152_148;9.A_153_149;9.A_154_150;9.A_155_151;9.A_216_212;9.A_218_214;9.A_219_215;10.A_75_71;10.A_78_74;10.A_95_91;10.A_125_121;10.A_227_223;10.A_229_225;10.A_231_227;10.C_238_237;10.C_239_238;10.C_240_239;10.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356906 1614 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__11.A_15.A__11.N 6t4c 1 artifact 22 11 11.A;15.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.N C 9 6t4c__1__11.N 11 N GSH SMALLMOLECULE cofactor 11 57.356049999999996;132.06365;19.044249999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 15.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;15.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;15.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;15.A_150_type:hydrophobic_contacts;15.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;15.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;15.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;11.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;11.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;15.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.A;11.C;15.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.S;11.U;15.S A;C;A 10;10;10 15.A_155_151;15.A_150_146;15.A_149_145;15.A_216_212;11.A_229_225;11.A_227_223 11.A_75_71;11.A_78_74;11.A_95_91;11.A_125_121;11.A_227_223;11.A_229_225;11.A_231_227;11.C_238_237;11.C_239_238;11.C_240_239;11.C_241_240;15.A_135_131;15.A_149_145;15.A_150_146;15.A_151_147;15.A_152_148;15.A_153_149;15.A_154_150;15.A_155_151;15.A_216_212;15.A_218_214;15.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356920 1628 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__11.A_12.A__12.N 6t4c 1 artifact 22 10 11.A;12.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 12.N C 9 6t4c__1__12.N 12 N GSH SMALLMOLECULE cofactor 11 84.89505;115.0436;25.514699999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 11.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;11.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;11.A_150_type:hydrophobic_contacts;11.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;11.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;11.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;12.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;12.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;12.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;12.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;12.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 11.A;12.A;12.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 11.S;12.U;12.S A;C;A 10;10;10 12.A_229_225;12.A_227_223;11.A_149_145;11.A_155_151;11.A_150_146;11.A_216_212 11.A_135_131;11.A_149_145;11.A_150_146;11.A_151_147;11.A_152_148;11.A_153_149;11.A_154_150;11.A_155_151;11.A_216_212;11.A_218_214;11.A_219_215;12.A_75_71;12.A_78_74;12.A_95_91;12.A_125_121;12.A_227_223;12.A_229_225;12.A_231_227;12.C_238_237;12.C_239_238;12.C_240_239;12.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356934 1642 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__12.A_13.A__13.N 6t4c 1 artifact 22 10 12.A;13.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.N C 9 6t4c__1__13.N 13 N GSH SMALLMOLECULE cofactor 11 98.63989999999998;106.54894999999999;-3.27515 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 12.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;12.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;12.A_150_type:hydrophobic_contacts;12.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;12.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;12.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;13.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;13.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;13.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;13.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 12.A;13.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 12.A;13.A;13.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 13.S;12.S;13.U A;A;C 10;10;10 13.A_229_225;13.A_227_223;12.A_149_145;12.A_155_151;12.A_150_146;12.A_216_212 12.A_135_131;12.A_149_145;12.A_150_146;12.A_151_147;12.A_152_148;12.A_153_149;12.A_154_150;12.A_155_151;12.A_216_212;12.A_218_214;12.A_219_215;13.A_75_71;13.A_78_74;13.A_95_91;13.A_125_121;13.A_227_223;13.A_229_225;13.A_231_227;13.C_238_237;13.C_239_238;13.C_240_239;13.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356948 1656 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__13.A_14.A__14.N 6t4c 1 artifact 22 11 13.A;14.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.N C 9 6t4c__1__14.N 14 N GSH SMALLMOLECULE cofactor 11 79.59565;118.31890000000001;-27.539000000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 13.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;13.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;13.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;13.A_150_type:hydrophobic_contacts;13.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;13.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;13.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;14.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;14.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;14.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;14.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 13.A;14.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 13.A;14.A;14.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 14.U;13.S;14.S C;A;A 10;10;10 14.A_229_225;14.A_227_223;13.A_149_145;13.A_155_151;13.A_150_146;13.A_216_212 13.A_135_131;13.A_149_145;13.A_150_146;13.A_151_147;13.A_152_148;13.A_153_149;13.A_154_150;13.A_155_151;13.A_216_212;13.A_218_214;13.A_219_215;14.A_75_71;14.A_78_74;14.A_95_91;14.A_125_121;14.A_227_223;14.A_229_225;14.A_231_227;14.C_238_237;14.C_239_238;14.C_240_239;14.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356962 1670 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__14.A_15.A__15.N 6t4c 1 artifact 22 11 14.A;15.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 15.N C 9 6t4c__1__15.N 15 N GSH SMALLMOLECULE cofactor 11 54.0809;134.08784999999997;-13.744750000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 14.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;14.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;14.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;14.A_150_type:hydrophobic_contacts;14.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;14.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;14.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;15.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;15.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;15.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;15.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 14.A;15.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 14.A;15.A;15.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 15.S;14.S;15.U A;A;C 10;10;10 15.A_229_225;15.A_227_223;14.A_149_145;14.A_155_151;14.A_150_146;14.A_216_212 14.A_135_131;14.A_149_145;14.A_150_146;14.A_151_147;14.A_152_148;14.A_153_149;14.A_154_150;14.A_155_151;14.A_216_212;14.A_218_214;14.A_219_215;15.A_75_71;15.A_78_74;15.A_95_91;15.A_125_121;15.A_227_223;15.A_229_225;15.A_231_227;15.C_238_237;15.C_239_238;15.C_240_239;15.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356976 1684 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__16.A_20.A__16.N 6t4c 1 artifact 22 11 16.A;20.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 16.N C 9 6t4c__1__16.N 16 N GSH SMALLMOLECULE cofactor 11 -132.06365;-19.044249999999998;57.356049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 20.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;20.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;20.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;20.A_150_type:hydrophobic_contacts;20.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;20.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;20.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;16.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;16.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;16.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;16.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 16.A;20.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 16.A;16.C;20.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 20.S;16.U;16.S A;C;A 10;10;10 20.A_155_151;20.A_150_146;20.A_149_145;20.A_216_212;16.A_229_225;16.A_227_223 16.A_75_71;16.A_78_74;16.A_95_91;16.A_125_121;16.A_227_223;16.A_229_225;16.A_231_227;16.C_238_237;16.C_239_238;16.C_240_239;16.C_241_240;20.A_135_131;20.A_149_145;20.A_150_146;20.A_151_147;20.A_152_148;20.A_153_149;20.A_154_150;20.A_155_151;20.A_216_212;20.A_218_214;20.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -356990 1698 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__16.A_17.A__17.N 6t4c 1 artifact 22 11 16.A;17.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.N C 9 6t4c__1__17.N 17 N GSH SMALLMOLECULE cofactor 11 -115.0436;-25.514699999999998;84.89505 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 16.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;16.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;16.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;16.A_150_type:hydrophobic_contacts;16.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;16.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;16.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;17.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;17.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;17.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;17.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 16.A;17.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 16.A;17.A;17.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 17.U;17.S;16.S C;A;A 10;10;10 17.A_229_225;17.A_227_223;16.A_149_145;16.A_155_151;16.A_150_146;16.A_216_212 16.A_135_131;16.A_149_145;16.A_150_146;16.A_151_147;16.A_152_148;16.A_153_149;16.A_154_150;16.A_155_151;16.A_216_212;16.A_218_214;16.A_219_215;17.A_75_71;17.A_78_74;17.A_95_91;17.A_125_121;17.A_227_223;17.A_229_225;17.A_231_227;17.C_238_237;17.C_239_238;17.C_240_239;17.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357004 1712 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__17.A_18.A__18.N 6t4c 1 artifact 22 10 17.A;18.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.N C 9 6t4c__1__18.N 18 N GSH SMALLMOLECULE cofactor 11 -106.54894999999999;3.27515;98.63989999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 17.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;17.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;17.A_150_type:hydrophobic_contacts;17.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;17.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;17.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;18.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;18.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;18.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;18.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 17.A;18.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 17.A;18.A;18.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 18.U;18.S;17.S C;A;A 10;10;10 18.A_229_225;18.A_227_223;17.A_149_145;17.A_155_151;17.A_150_146;17.A_216_212 17.A_135_131;17.A_149_145;17.A_150_146;17.A_151_147;17.A_152_148;17.A_153_149;17.A_154_150;17.A_155_151;17.A_216_212;17.A_218_214;17.A_219_215;18.A_75_71;18.A_78_74;18.A_95_91;18.A_125_121;18.A_227_223;18.A_229_225;18.A_231_227;18.C_238_237;18.C_239_238;18.C_240_239;18.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357018 1726 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__18.A_19.A__19.N 6t4c 1 artifact 22 10 18.A;19.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.N C 9 6t4c__1__19.N 19 N GSH SMALLMOLECULE cofactor 11 -118.31890000000001;27.539000000000005;79.59565 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 18.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;18.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;18.A_150_type:hydrophobic_contacts;18.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;18.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;18.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;19.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;19.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;19.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;19.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 18.A;19.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 18.A;19.A;19.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 19.U;19.S;18.S C;A;A 10;10;10 19.A_229_225;19.A_227_223;18.A_149_145;18.A_155_151;18.A_150_146;18.A_216_212 18.A_135_131;18.A_149_145;18.A_150_146;18.A_151_147;18.A_152_148;18.A_153_149;18.A_154_150;18.A_155_151;18.A_216_212;18.A_218_214;18.A_219_215;19.A_75_71;19.A_78_74;19.A_95_91;19.A_125_121;19.A_227_223;19.A_229_225;19.A_231_227;19.C_238_237;19.C_239_238;19.C_240_239;19.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357032 1740 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__19.A_20.A__20.N 6t4c 1 artifact 22 11 19.A;20.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 20.N C 9 6t4c__1__20.N 20 N GSH SMALLMOLECULE cofactor 11 -134.08784999999997;13.744750000000002;54.0809 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 19.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;19.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;19.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;19.A_150_type:hydrophobic_contacts;19.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;19.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;19.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;20.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;20.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;20.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;20.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 19.A;20.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 19.A;20.A;20.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 20.S;19.S;20.U A;A;C 10;10;10 20.A_229_225;20.A_227_223;19.A_149_145;19.A_155_151;19.A_150_146;19.A_216_212 19.A_135_131;19.A_149_145;19.A_150_146;19.A_151_147;19.A_152_148;19.A_153_149;19.A_154_150;19.A_155_151;19.A_216_212;19.A_218_214;19.A_219_215;20.A_75_71;20.A_78_74;20.A_95_91;20.A_125_121;20.A_227_223;20.A_229_225;20.A_231_227;20.C_238_237;20.C_239_238;20.C_240_239;20.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357046 1754 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__21.A_25.A__21.N 6t4c 1 artifact 22 11 21.A;25.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 21.N C 9 6t4c__1__21.N 21 N GSH SMALLMOLECULE cofactor 11 -19.044249999999998;-57.356049999999996;132.06365 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 25.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;25.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;25.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;25.A_150_type:hydrophobic_contacts;25.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;25.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;25.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;21.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;21.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;21.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;21.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 21.A;25.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 21.A;21.C;25.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 25.S;21.U;21.S A;C;A 10;10;10 25.A_155_151;25.A_150_146;25.A_149_145;25.A_216_212;21.A_229_225;21.A_227_223 21.A_75_71;21.A_78_74;21.A_95_91;21.A_125_121;21.A_227_223;21.A_229_225;21.A_231_227;21.C_238_237;21.C_239_238;21.C_240_239;21.C_241_240;25.A_135_131;25.A_149_145;25.A_150_146;25.A_151_147;25.A_152_148;25.A_153_149;25.A_154_150;25.A_155_151;25.A_216_212;25.A_218_214;25.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357060 1768 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__21.A_22.A__22.N 6t4c 1 artifact 22 11 21.A;22.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.N C 9 6t4c__1__22.N 22 N GSH SMALLMOLECULE cofactor 11 -25.514699999999998;-84.89505;115.0436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 21.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;21.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;21.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;21.A_150_type:hydrophobic_contacts;21.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;21.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;21.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;22.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;22.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;22.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;22.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 21.A;22.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 21.A;22.A;22.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 22.U;21.S;22.S C;A;A 10;10;10 22.A_229_225;22.A_227_223;21.A_149_145;21.A_155_151;21.A_150_146;21.A_216_212 21.A_135_131;21.A_149_145;21.A_150_146;21.A_151_147;21.A_152_148;21.A_153_149;21.A_154_150;21.A_155_151;21.A_216_212;21.A_218_214;21.A_219_215;22.A_75_71;22.A_78_74;22.A_95_91;22.A_125_121;22.A_227_223;22.A_229_225;22.A_231_227;22.C_238_237;22.C_239_238;22.C_240_239;22.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357074 1782 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__22.A_23.A__23.N 6t4c 1 artifact 22 11 22.A;23.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.N C 9 6t4c__1__23.N 23 N GSH SMALLMOLECULE cofactor 11 3.27515;-98.63989999999998;106.54894999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 22.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;22.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;22.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;22.A_150_type:hydrophobic_contacts;22.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;22.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;22.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;23.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;23.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;23.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;23.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 22.A;23.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 22.A;23.A;23.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 23.S;23.U;22.S A;C;A 10;10;10 23.A_229_225;23.A_227_223;22.A_149_145;22.A_155_151;22.A_150_146;22.A_216_212 22.A_135_131;22.A_149_145;22.A_150_146;22.A_151_147;22.A_152_148;22.A_153_149;22.A_154_150;22.A_155_151;22.A_216_212;22.A_218_214;22.A_219_215;23.A_75_71;23.A_78_74;23.A_95_91;23.A_125_121;23.A_227_223;23.A_229_225;23.A_231_227;23.C_238_237;23.C_239_238;23.C_240_239;23.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357088 1796 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__23.A_24.A__24.N 6t4c 1 artifact 22 11 23.A;24.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.N C 9 6t4c__1__24.N 24 N GSH SMALLMOLECULE cofactor 11 27.539000000000005;-79.59565;118.31890000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 23.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;23.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;23.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;23.A_150_type:hydrophobic_contacts;23.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;23.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;23.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;24.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;24.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;24.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;24.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 23.A;24.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 23.A;24.A;24.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.S;23.S;24.U A;A;C 10;10;10 24.A_229_225;24.A_227_223;23.A_149_145;23.A_155_151;23.A_150_146;23.A_216_212 23.A_135_131;23.A_149_145;23.A_150_146;23.A_151_147;23.A_152_148;23.A_153_149;23.A_154_150;23.A_155_151;23.A_216_212;23.A_218_214;23.A_219_215;24.A_75_71;24.A_78_74;24.A_95_91;24.A_125_121;24.A_227_223;24.A_229_225;24.A_231_227;24.C_238_237;24.C_239_238;24.C_240_239;24.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357102 1810 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__24.A_25.A__25.N 6t4c 1 artifact 22 11 24.A;25.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 25.N C 9 6t4c__1__25.N 25 N GSH SMALLMOLECULE cofactor 11 13.744750000000002;-54.0809;134.08784999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 24.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;24.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;24.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;24.A_150_type:hydrophobic_contacts;24.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;24.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;24.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;25.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;25.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;25.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;25.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 24.A;25.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 24.A;25.A;25.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 24.S;25.S;25.U A;A;C 10;10;10 25.A_229_225;25.A_227_223;24.A_149_145;24.A_155_151;24.A_150_146;24.A_216_212 24.A_135_131;24.A_149_145;24.A_150_146;24.A_151_147;24.A_152_148;24.A_153_149;24.A_154_150;24.A_155_151;24.A_216_212;24.A_218_214;24.A_219_215;25.A_75_71;25.A_78_74;25.A_95_91;25.A_125_121;25.A_227_223;25.A_229_225;25.A_231_227;25.C_238_237;25.C_239_238;25.C_240_239;25.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357116 1824 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__26.A_30.A__26.N 6t4c 1 artifact 22 11 26.A;30.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.N C 9 6t4c__1__26.N 26 N GSH SMALLMOLECULE cofactor 11 -57.356049999999996;-132.06365;19.044249999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 30.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;30.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;30.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;30.A_150_type:hydrophobic_contacts;30.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;30.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;30.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;26.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;26.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;26.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;26.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 26.A;30.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.A;26.C;30.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.S;26.U;30.S A;C;A 10;10;10 30.A_155_151;30.A_150_146;30.A_149_145;30.A_216_212;26.A_229_225;26.A_227_223 26.A_75_71;26.A_78_74;26.A_95_91;26.A_125_121;26.A_227_223;26.A_229_225;26.A_231_227;26.C_238_237;26.C_239_238;26.C_240_239;26.C_241_240;30.A_135_131;30.A_149_145;30.A_150_146;30.A_151_147;30.A_152_148;30.A_153_149;30.A_154_150;30.A_155_151;30.A_216_212;30.A_218_214;30.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357130 1838 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__26.A_27.A__27.N 6t4c 1 artifact 22 10 26.A;27.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.N C 9 6t4c__1__27.N 27 N GSH SMALLMOLECULE cofactor 11 -84.89505;-115.0436;25.514699999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 26.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;26.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;26.A_150_type:hydrophobic_contacts;26.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;26.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;26.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;27.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;27.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;27.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;27.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 26.A;27.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 26.A;27.A;27.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 26.S;27.S;27.U A;A;C 10;10;10 27.A_229_225;27.A_227_223;26.A_149_145;26.A_155_151;26.A_150_146;26.A_216_212 26.A_135_131;26.A_149_145;26.A_150_146;26.A_151_147;26.A_152_148;26.A_153_149;26.A_154_150;26.A_155_151;26.A_216_212;26.A_218_214;26.A_219_215;27.A_75_71;27.A_78_74;27.A_95_91;27.A_125_121;27.A_227_223;27.A_229_225;27.A_231_227;27.C_238_237;27.C_239_238;27.C_240_239;27.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357144 1852 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__27.A_28.A__28.N 6t4c 1 artifact 22 10 27.A;28.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 28.N C 9 6t4c__1__28.N 28 N GSH SMALLMOLECULE cofactor 11 -98.63989999999998;-106.54894999999999;-3.27515 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 27.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;27.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;27.A_150_type:hydrophobic_contacts;27.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;27.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;27.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;28.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;28.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;28.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;28.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 27.A;28.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 27.A;28.A;28.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 27.S;28.U;28.S A;C;A 10;10;10 28.A_229_225;28.A_227_223;27.A_149_145;27.A_155_151;27.A_150_146;27.A_216_212 27.A_135_131;27.A_149_145;27.A_150_146;27.A_151_147;27.A_152_148;27.A_153_149;27.A_154_150;27.A_155_151;27.A_216_212;27.A_218_214;27.A_219_215;28.A_75_71;28.A_78_74;28.A_95_91;28.A_125_121;28.A_227_223;28.A_229_225;28.A_231_227;28.C_238_237;28.C_239_238;28.C_240_239;28.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357158 1866 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__28.A_29.A__29.N 6t4c 1 artifact 22 11 28.A;29.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.N C 9 6t4c__1__29.N 29 N GSH SMALLMOLECULE cofactor 11 -79.59565;-118.31890000000001;-27.539000000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 28.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;28.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;28.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;28.A_150_type:hydrophobic_contacts;28.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;28.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;28.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;29.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;29.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;29.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;29.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 28.A;29.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 28.A;29.A;29.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 29.S;28.S;29.U A;A;C 10;10;10 29.A_229_225;29.A_227_223;28.A_149_145;28.A_155_151;28.A_150_146;28.A_216_212 28.A_135_131;28.A_149_145;28.A_150_146;28.A_151_147;28.A_152_148;28.A_153_149;28.A_154_150;28.A_155_151;28.A_216_212;28.A_218_214;28.A_219_215;29.A_75_71;29.A_78_74;29.A_95_91;29.A_125_121;29.A_227_223;29.A_229_225;29.A_231_227;29.C_238_237;29.C_239_238;29.C_240_239;29.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357172 1880 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__29.A_30.A__30.N 6t4c 1 artifact 22 11 29.A;30.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 30.N C 9 6t4c__1__30.N 30 N GSH SMALLMOLECULE cofactor 11 -54.0809;-134.08784999999997;-13.744750000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 29.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;29.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;29.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;29.A_150_type:hydrophobic_contacts;29.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;29.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;29.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;30.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;30.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;30.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;30.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 29.A;30.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 29.A;30.A;30.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 30.U;29.S;30.S C;A;A 10;10;10 30.A_229_225;30.A_227_223;29.A_149_145;29.A_155_151;29.A_150_146;29.A_216_212 29.A_135_131;29.A_149_145;29.A_150_146;29.A_151_147;29.A_152_148;29.A_153_149;29.A_154_150;29.A_155_151;29.A_216_212;29.A_218_214;29.A_219_215;30.A_75_71;30.A_78_74;30.A_95_91;30.A_125_121;30.A_227_223;30.A_229_225;30.A_231_227;30.C_238_237;30.C_239_238;30.C_240_239;30.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357186 1894 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__31.A_35.A__31.N 6t4c 1 artifact 22 10 31.A;35.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.N C 9 6t4c__1__31.N 31 N GSH SMALLMOLECULE cofactor 11 -132.06365;19.044249999999998;-57.356049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 35.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;35.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;35.A_150_type:hydrophobic_contacts;35.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;35.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;35.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;31.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;31.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;31.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;31.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 31.A;35.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.A;31.C;35.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.U;35.S;31.S C;A;A 10;10;10 35.A_155_151;35.A_150_146;35.A_149_145;35.A_216_212;31.A_229_225;31.A_227_223 31.A_75_71;31.A_78_74;31.A_95_91;31.A_125_121;31.A_227_223;31.A_229_225;31.A_231_227;31.C_238_237;31.C_239_238;31.C_240_239;31.C_241_240;35.A_135_131;35.A_149_145;35.A_150_146;35.A_151_147;35.A_152_148;35.A_153_149;35.A_154_150;35.A_155_151;35.A_216_212;35.A_218_214;35.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357200 1908 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__31.A_32.A__32.N 6t4c 1 artifact 22 10 31.A;32.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.N C 9 6t4c__1__32.N 32 N GSH SMALLMOLECULE cofactor 11 -115.0436;25.514699999999998;-84.89505 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 31.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;31.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;31.A_150_type:hydrophobic_contacts;31.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;31.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;31.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;32.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;32.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;32.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;32.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 31.A;32.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 31.A;32.A;32.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 32.U;32.S;31.S C;A;A 10;10;10 32.A_229_225;32.A_227_223;31.A_149_145;31.A_155_151;31.A_150_146;31.A_216_212 31.A_135_131;31.A_149_145;31.A_150_146;31.A_151_147;31.A_152_148;31.A_153_149;31.A_154_150;31.A_155_151;31.A_216_212;31.A_218_214;31.A_219_215;32.A_75_71;32.A_78_74;32.A_95_91;32.A_125_121;32.A_227_223;32.A_229_225;32.A_231_227;32.C_238_237;32.C_239_238;32.C_240_239;32.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357214 1922 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__32.A_33.A__33.N 6t4c 1 artifact 22 11 32.A;33.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.N C 9 6t4c__1__33.N 33 N GSH SMALLMOLECULE cofactor 11 -106.54894999999999;-3.27515;-98.63989999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 32.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;32.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;32.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;32.A_150_type:hydrophobic_contacts;32.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;32.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;32.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;33.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;33.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;33.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;33.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 32.A;33.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 32.A;33.A;33.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 33.U;32.S;33.S C;A;A 10;10;10 33.A_229_225;33.A_227_223;32.A_149_145;32.A_155_151;32.A_150_146;32.A_216_212 32.A_135_131;32.A_149_145;32.A_150_146;32.A_151_147;32.A_152_148;32.A_153_149;32.A_154_150;32.A_155_151;32.A_216_212;32.A_218_214;32.A_219_215;33.A_75_71;33.A_78_74;33.A_95_91;33.A_125_121;33.A_227_223;33.A_229_225;33.A_231_227;33.C_238_237;33.C_239_238;33.C_240_239;33.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357228 1936 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__33.A_34.A__34.N 6t4c 1 artifact 22 11 33.A;34.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.N C 9 6t4c__1__34.N 34 N GSH SMALLMOLECULE cofactor 11 -118.31890000000001;-27.539000000000005;-79.59565 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 33.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;33.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;33.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;33.A_150_type:hydrophobic_contacts;33.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;33.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;33.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;34.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;34.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;34.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;34.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 33.A;34.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 33.A;34.A;34.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 34.U;34.S;33.S C;A;A 10;10;10 34.A_229_225;34.A_227_223;33.A_149_145;33.A_155_151;33.A_150_146;33.A_216_212 33.A_135_131;33.A_149_145;33.A_150_146;33.A_151_147;33.A_152_148;33.A_153_149;33.A_154_150;33.A_155_151;33.A_216_212;33.A_218_214;33.A_219_215;34.A_75_71;34.A_78_74;34.A_95_91;34.A_125_121;34.A_227_223;34.A_229_225;34.A_231_227;34.C_238_237;34.C_239_238;34.C_240_239;34.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357242 1950 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__34.A_35.A__35.N 6t4c 1 artifact 22 10 34.A;35.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 35.N C 9 6t4c__1__35.N 35 N GSH SMALLMOLECULE cofactor 11 -134.08784999999997;-13.744750000000002;-54.0809 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 34.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;34.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;34.A_150_type:hydrophobic_contacts;34.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;34.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;34.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;35.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;35.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;35.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;35.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 34.A;35.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 34.A;35.A;35.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 35.U;34.S;35.S C;A;A 10;10;10 35.A_229_225;35.A_227_223;34.A_149_145;34.A_155_151;34.A_150_146;34.A_216_212 34.A_135_131;34.A_149_145;34.A_150_146;34.A_151_147;34.A_152_148;34.A_153_149;34.A_154_150;34.A_155_151;34.A_216_212;34.A_218_214;34.A_219_215;35.A_75_71;35.A_78_74;35.A_95_91;35.A_125_121;35.A_227_223;35.A_229_225;35.A_231_227;35.C_238_237;35.C_239_238;35.C_240_239;35.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357256 1964 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__36.A_40.A__36.N 6t4c 1 artifact 22 10 36.A;40.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.N C 9 6t4c__1__36.N 36 N GSH SMALLMOLECULE cofactor 11 -19.044249999999998;57.356049999999996;-132.06365 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 40.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;40.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;40.A_150_type:hydrophobic_contacts;40.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;40.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;40.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;36.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;36.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;36.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;36.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 36.A;40.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.A;36.C;40.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.S;40.S;36.U A;A;C 10;10;10 40.A_155_151;40.A_150_146;40.A_149_145;40.A_216_212;36.A_229_225;36.A_227_223 36.A_75_71;36.A_78_74;36.A_95_91;36.A_125_121;36.A_227_223;36.A_229_225;36.A_231_227;36.C_238_237;36.C_239_238;36.C_240_239;36.C_241_240;40.A_135_131;40.A_149_145;40.A_150_146;40.A_151_147;40.A_152_148;40.A_153_149;40.A_154_150;40.A_155_151;40.A_216_212;40.A_218_214;40.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357270 1978 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__36.A_37.A__37.N 6t4c 1 artifact 22 10 36.A;37.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 37.N C 9 6t4c__1__37.N 37 N GSH SMALLMOLECULE cofactor 11 -25.514699999999998;84.89505;-115.0436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 36.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;36.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;36.A_150_type:hydrophobic_contacts;36.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;36.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;36.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;37.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;37.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;37.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;37.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 36.A;37.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 36.A;37.A;37.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 36.S;37.S;37.U A;A;C 10;10;10 37.A_229_225;37.A_227_223;36.A_149_145;36.A_155_151;36.A_150_146;36.A_216_212 36.A_135_131;36.A_149_145;36.A_150_146;36.A_151_147;36.A_152_148;36.A_153_149;36.A_154_150;36.A_155_151;36.A_216_212;36.A_218_214;36.A_219_215;37.A_75_71;37.A_78_74;37.A_95_91;37.A_125_121;37.A_227_223;37.A_229_225;37.A_231_227;37.C_238_237;37.C_239_238;37.C_240_239;37.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357284 1992 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__37.A_38.A__38.N 6t4c 1 artifact 22 10 37.A;38.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.N C 9 6t4c__1__38.N 38 N GSH SMALLMOLECULE cofactor 11 3.27515;98.63989999999998;-106.54894999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 37.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;37.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;37.A_150_type:hydrophobic_contacts;37.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;37.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;37.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;38.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;38.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;38.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;38.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 37.A;38.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 37.A;38.A;38.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 38.U;38.S;37.S C;A;A 10;10;10 38.A_229_225;38.A_227_223;37.A_149_145;37.A_155_151;37.A_150_146;37.A_216_212 37.A_135_131;37.A_149_145;37.A_150_146;37.A_151_147;37.A_152_148;37.A_153_149;37.A_154_150;37.A_155_151;37.A_216_212;37.A_218_214;37.A_219_215;38.A_75_71;38.A_78_74;38.A_95_91;38.A_125_121;38.A_227_223;38.A_229_225;38.A_231_227;38.C_238_237;38.C_239_238;38.C_240_239;38.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357298 2006 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__38.A_39.A__39.N 6t4c 1 artifact 22 10 38.A;39.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.N C 9 6t4c__1__39.N 39 N GSH SMALLMOLECULE cofactor 11 27.539000000000005;79.59565;-118.31890000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 38.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;38.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;38.A_150_type:hydrophobic_contacts;38.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;38.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;38.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;39.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;39.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;39.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;39.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 38.A;39.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 38.A;39.A;39.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.S;39.U;38.S A;C;A 10;10;10 39.A_229_225;39.A_227_223;38.A_149_145;38.A_155_151;38.A_150_146;38.A_216_212 38.A_135_131;38.A_149_145;38.A_150_146;38.A_151_147;38.A_152_148;38.A_153_149;38.A_154_150;38.A_155_151;38.A_216_212;38.A_218_214;38.A_219_215;39.A_75_71;39.A_78_74;39.A_95_91;39.A_125_121;39.A_227_223;39.A_229_225;39.A_231_227;39.C_238_237;39.C_239_238;39.C_240_239;39.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357312 2020 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__39.A_40.A__40.N 6t4c 1 artifact 22 10 39.A;40.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 40.N C 9 6t4c__1__40.N 40 N GSH SMALLMOLECULE cofactor 11 13.744750000000002;54.0809;-134.08784999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 39.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;39.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;39.A_150_type:hydrophobic_contacts;39.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;39.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;39.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;40.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;40.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;40.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;40.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 39.A;40.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 39.A;40.A;40.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 39.S;40.S;40.U A;A;C 10;10;10 40.A_229_225;40.A_227_223;39.A_149_145;39.A_155_151;39.A_150_146;39.A_216_212 39.A_135_131;39.A_149_145;39.A_150_146;39.A_151_147;39.A_152_148;39.A_153_149;39.A_154_150;39.A_155_151;39.A_216_212;39.A_218_214;39.A_219_215;40.A_75_71;40.A_78_74;40.A_95_91;40.A_125_121;40.A_227_223;40.A_229_225;40.A_231_227;40.C_238_237;40.C_239_238;40.C_240_239;40.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357326 2034 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__41.A_45.A__41.N 6t4c 1 artifact 22 10 41.A;45.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.N C 9 6t4c__1__41.N 41 N GSH SMALLMOLECULE cofactor 11 -57.356049999999996;132.06365;-19.044249999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 45.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;45.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;45.A_150_type:hydrophobic_contacts;45.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;45.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;45.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;41.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;41.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;41.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;41.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 41.A;45.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.A;41.C;45.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.S;45.S;41.U A;A;C 10;10;10 45.A_155_151;45.A_150_146;45.A_149_145;45.A_216_212;41.A_229_225;41.A_227_223 41.A_75_71;41.A_78_74;41.A_95_91;41.A_125_121;41.A_227_223;41.A_229_225;41.A_231_227;41.C_238_237;41.C_239_238;41.C_240_239;41.C_241_240;45.A_135_131;45.A_149_145;45.A_150_146;45.A_151_147;45.A_152_148;45.A_153_149;45.A_154_150;45.A_155_151;45.A_216_212;45.A_218_214;45.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357340 2048 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__41.A_42.A__42.N 6t4c 1 artifact 22 11 41.A;42.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.N C 9 6t4c__1__42.N 42 N GSH SMALLMOLECULE cofactor 11 -84.89505;115.0436;-25.514699999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 41.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;41.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;41.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;41.A_150_type:hydrophobic_contacts;41.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;41.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;41.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;42.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;42.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;42.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;42.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 41.A;42.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 41.A;42.A;42.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.S;41.S;42.U A;A;C 10;10;10 42.A_229_225;42.A_227_223;41.A_149_145;41.A_155_151;41.A_150_146;41.A_216_212 41.A_135_131;41.A_149_145;41.A_150_146;41.A_151_147;41.A_152_148;41.A_153_149;41.A_154_150;41.A_155_151;41.A_216_212;41.A_218_214;41.A_219_215;42.A_75_71;42.A_78_74;42.A_95_91;42.A_125_121;42.A_227_223;42.A_229_225;42.A_231_227;42.C_238_237;42.C_239_238;42.C_240_239;42.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357354 2062 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__42.A_43.A__43.N 6t4c 1 artifact 22 11 42.A;43.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 43.N C 9 6t4c__1__43.N 43 N GSH SMALLMOLECULE cofactor 11 -98.63989999999998;106.54894999999999;3.27515 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 42.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;42.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;42.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;42.A_150_type:hydrophobic_contacts;42.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;42.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;42.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;43.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;43.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;43.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;43.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 42.A;43.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 42.A;43.A;43.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 42.S;43.U;43.S A;C;A 10;10;10 43.A_229_225;43.A_227_223;42.A_149_145;42.A_155_151;42.A_150_146;42.A_216_212 42.A_135_131;42.A_149_145;42.A_150_146;42.A_151_147;42.A_152_148;42.A_153_149;42.A_154_150;42.A_155_151;42.A_216_212;42.A_218_214;42.A_219_215;43.A_75_71;43.A_78_74;43.A_95_91;43.A_125_121;43.A_227_223;43.A_229_225;43.A_231_227;43.C_238_237;43.C_239_238;43.C_240_239;43.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357368 2076 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__43.A_44.A__44.N 6t4c 1 artifact 22 10 43.A;44.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.N C 9 6t4c__1__44.N 44 N GSH SMALLMOLECULE cofactor 11 -79.59565;118.31890000000001;27.539000000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 43.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;43.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;43.A_150_type:hydrophobic_contacts;43.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;43.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;43.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;44.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;44.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;44.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;44.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 43.A;44.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 43.A;44.A;44.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 44.U;43.S;44.S C;A;A 10;10;10 44.A_229_225;44.A_227_223;43.A_149_145;43.A_155_151;43.A_150_146;43.A_216_212 43.A_135_131;43.A_149_145;43.A_150_146;43.A_151_147;43.A_152_148;43.A_153_149;43.A_154_150;43.A_155_151;43.A_216_212;43.A_218_214;43.A_219_215;44.A_75_71;44.A_78_74;44.A_95_91;44.A_125_121;44.A_227_223;44.A_229_225;44.A_231_227;44.C_238_237;44.C_239_238;44.C_240_239;44.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357382 2090 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__44.A_45.A__45.N 6t4c 1 artifact 22 10 44.A;45.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 45.N C 9 6t4c__1__45.N 45 N GSH SMALLMOLECULE cofactor 11 -54.0809;134.08784999999997;13.744750000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 44.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;44.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;44.A_150_type:hydrophobic_contacts;44.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;44.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;44.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;45.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;45.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;45.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;45.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 44.A;45.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 44.A;45.A;45.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 45.S;45.U;44.S A;C;A 10;10;10 45.A_229_225;45.A_227_223;44.A_149_145;44.A_155_151;44.A_150_146;44.A_216_212 44.A_135_131;44.A_149_145;44.A_150_146;44.A_151_147;44.A_152_148;44.A_153_149;44.A_154_150;44.A_155_151;44.A_216_212;44.A_218_214;44.A_219_215;45.A_75_71;45.A_78_74;45.A_95_91;45.A_125_121;45.A_227_223;45.A_229_225;45.A_231_227;45.C_238_237;45.C_239_238;45.C_240_239;45.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357396 2104 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__46.A_50.A__46.N 6t4c 1 artifact 22 10 46.A;50.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.N C 9 6t4c__1__46.N 46 N GSH SMALLMOLECULE cofactor 11 132.06365;-19.044249999999998;-57.356049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 50.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;50.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;50.A_150_type:hydrophobic_contacts;50.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;50.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;50.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;46.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;46.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;46.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;46.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 46.A;50.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.A;46.C;50.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.S;50.S;46.U A;A;C 10;10;10 50.A_155_151;50.A_150_146;50.A_149_145;50.A_216_212;46.A_229_225;46.A_227_223 46.A_75_71;46.A_78_74;46.A_95_91;46.A_125_121;46.A_227_223;46.A_229_225;46.A_231_227;46.C_238_237;46.C_239_238;46.C_240_239;46.C_241_240;50.A_135_131;50.A_149_145;50.A_150_146;50.A_151_147;50.A_152_148;50.A_153_149;50.A_154_150;50.A_155_151;50.A_216_212;50.A_218_214;50.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357410 2118 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__46.A_47.A__47.N 6t4c 1 artifact 22 10 46.A;47.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 47.N C 9 6t4c__1__47.N 47 N GSH SMALLMOLECULE cofactor 11 115.0436;-25.514699999999998;-84.89505 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 46.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;46.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;46.A_150_type:hydrophobic_contacts;46.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;46.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;46.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;47.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;47.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;47.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;47.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 46.A;47.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 46.A;47.A;47.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 46.S;47.U;47.S A;C;A 10;10;10 47.A_229_225;47.A_227_223;46.A_149_145;46.A_155_151;46.A_150_146;46.A_216_212 46.A_135_131;46.A_149_145;46.A_150_146;46.A_151_147;46.A_152_148;46.A_153_149;46.A_154_150;46.A_155_151;46.A_216_212;46.A_218_214;46.A_219_215;47.A_75_71;47.A_78_74;47.A_95_91;47.A_125_121;47.A_227_223;47.A_229_225;47.A_231_227;47.C_238_237;47.C_239_238;47.C_240_239;47.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357424 2132 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__47.A_48.A__48.N 6t4c 1 artifact 22 11 47.A;48.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.N C 9 6t4c__1__48.N 48 N GSH SMALLMOLECULE cofactor 11 106.54894999999999;3.27515;-98.63989999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 47.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;47.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;47.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;47.A_150_type:hydrophobic_contacts;47.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;47.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;47.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;48.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;48.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;48.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;48.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 47.A;48.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 47.A;48.A;48.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.S;48.U;47.S A;C;A 10;10;10 48.A_229_225;48.A_227_223;47.A_149_145;47.A_155_151;47.A_150_146;47.A_216_212 47.A_135_131;47.A_149_145;47.A_150_146;47.A_151_147;47.A_152_148;47.A_153_149;47.A_154_150;47.A_155_151;47.A_216_212;47.A_218_214;47.A_219_215;48.A_75_71;48.A_78_74;48.A_95_91;48.A_125_121;48.A_227_223;48.A_229_225;48.A_231_227;48.C_238_237;48.C_239_238;48.C_240_239;48.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357438 2146 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__48.A_49.A__49.N 6t4c 1 artifact 22 11 48.A;49.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 49.N C 9 6t4c__1__49.N 49 N GSH SMALLMOLECULE cofactor 11 118.31890000000001;27.539000000000005;-79.59565 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 48.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;48.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;48.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;48.A_150_type:hydrophobic_contacts;48.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;48.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;48.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;49.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;49.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;49.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;49.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 48.A;49.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 48.A;49.A;49.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 48.S;49.S;49.U A;A;C 10;10;10 49.A_229_225;49.A_227_223;48.A_149_145;48.A_155_151;48.A_150_146;48.A_216_212 48.A_135_131;48.A_149_145;48.A_150_146;48.A_151_147;48.A_152_148;48.A_153_149;48.A_154_150;48.A_155_151;48.A_216_212;48.A_218_214;48.A_219_215;49.A_75_71;49.A_78_74;49.A_95_91;49.A_125_121;49.A_227_223;49.A_229_225;49.A_231_227;49.C_238_237;49.C_239_238;49.C_240_239;49.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357452 2160 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__49.A_50.A__50.N 6t4c 1 artifact 22 10 49.A;50.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 50.N C 9 6t4c__1__50.N 50 N GSH SMALLMOLECULE cofactor 11 134.08784999999997;13.744750000000002;-54.0809 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 49.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;49.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;49.A_150_type:hydrophobic_contacts;49.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;49.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;49.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;50.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;50.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;50.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;50.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 49.A;50.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 49.A;50.A;50.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 50.S;49.S;50.U A;A;C 10;10;10 50.A_229_225;50.A_227_223;49.A_149_145;49.A_155_151;49.A_150_146;49.A_216_212 49.A_135_131;49.A_149_145;49.A_150_146;49.A_151_147;49.A_152_148;49.A_153_149;49.A_154_150;49.A_155_151;49.A_216_212;49.A_218_214;49.A_219_215;50.A_75_71;50.A_78_74;50.A_95_91;50.A_125_121;50.A_227_223;50.A_229_225;50.A_231_227;50.C_238_237;50.C_239_238;50.C_240_239;50.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357466 2174 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__51.A_55.A__51.N 6t4c 1 artifact 22 10 51.A;55.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 51.N C 9 6t4c__1__51.N 51 N GSH SMALLMOLECULE cofactor 11 19.044249999999998;-57.356049999999996;-132.06365 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 55.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;55.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;55.A_150_type:hydrophobic_contacts;55.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;55.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;55.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;51.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;51.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;51.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;51.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 51.A;55.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 51.A;51.C;55.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 55.S;51.U;51.S A;C;A 10;10;10 55.A_155_151;55.A_150_146;55.A_149_145;55.A_216_212;51.A_229_225;51.A_227_223 51.A_75_71;51.A_78_74;51.A_95_91;51.A_125_121;51.A_227_223;51.A_229_225;51.A_231_227;51.C_238_237;51.C_239_238;51.C_240_239;51.C_241_240;55.A_135_131;55.A_149_145;55.A_150_146;55.A_151_147;55.A_152_148;55.A_153_149;55.A_154_150;55.A_155_151;55.A_216_212;55.A_218_214;55.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357480 2188 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__51.A_52.A__52.N 6t4c 1 artifact 22 10 51.A;52.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.N C 9 6t4c__1__52.N 52 N GSH SMALLMOLECULE cofactor 11 25.514699999999998;-84.89505;-115.0436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 51.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;51.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;51.A_150_type:hydrophobic_contacts;51.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;51.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;51.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;52.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;52.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;52.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;52.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 51.A;52.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 51.A;52.A;52.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 52.S;51.S;52.U A;A;C 10;10;10 52.A_229_225;52.A_227_223;51.A_149_145;51.A_155_151;51.A_150_146;51.A_216_212 51.A_135_131;51.A_149_145;51.A_150_146;51.A_151_147;51.A_152_148;51.A_153_149;51.A_154_150;51.A_155_151;51.A_216_212;51.A_218_214;51.A_219_215;52.A_75_71;52.A_78_74;52.A_95_91;52.A_125_121;52.A_227_223;52.A_229_225;52.A_231_227;52.C_238_237;52.C_239_238;52.C_240_239;52.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357494 2202 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__52.A_53.A__53.N 6t4c 1 artifact 22 10 52.A;53.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.N C 9 6t4c__1__53.N 53 N GSH SMALLMOLECULE cofactor 11 -3.27515;-98.63989999999998;-106.54894999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 52.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;52.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;52.A_150_type:hydrophobic_contacts;52.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;52.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;52.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;53.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;53.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;53.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;53.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 52.A;53.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 52.A;53.A;53.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 53.U;53.S;52.S C;A;A 10;10;10 53.A_229_225;53.A_227_223;52.A_149_145;52.A_155_151;52.A_150_146;52.A_216_212 52.A_135_131;52.A_149_145;52.A_150_146;52.A_151_147;52.A_152_148;52.A_153_149;52.A_154_150;52.A_155_151;52.A_216_212;52.A_218_214;52.A_219_215;53.A_75_71;53.A_78_74;53.A_95_91;53.A_125_121;53.A_227_223;53.A_229_225;53.A_231_227;53.C_238_237;53.C_239_238;53.C_240_239;53.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357508 2216 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__53.A_54.A__54.N 6t4c 1 artifact 22 10 53.A;54.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.N C 9 6t4c__1__54.N 54 N GSH SMALLMOLECULE cofactor 11 -27.539000000000005;-79.59565;-118.31890000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 53.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;53.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;53.A_150_type:hydrophobic_contacts;53.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;53.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;53.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;54.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;54.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;54.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;54.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 53.A;54.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 53.A;54.A;54.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 54.U;53.S;54.S C;A;A 10;10;10 54.A_229_225;54.A_227_223;53.A_149_145;53.A_155_151;53.A_150_146;53.A_216_212 53.A_135_131;53.A_149_145;53.A_150_146;53.A_151_147;53.A_152_148;53.A_153_149;53.A_154_150;53.A_155_151;53.A_216_212;53.A_218_214;53.A_219_215;54.A_75_71;54.A_78_74;54.A_95_91;54.A_125_121;54.A_227_223;54.A_229_225;54.A_231_227;54.C_238_237;54.C_239_238;54.C_240_239;54.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357522 2230 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__54.A_55.A__55.N 6t4c 1 artifact 22 10 54.A;55.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 55.N C 9 6t4c__1__55.N 55 N GSH SMALLMOLECULE cofactor 11 -13.744750000000002;-54.0809;-134.08784999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 54.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;54.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;54.A_150_type:hydrophobic_contacts;54.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;54.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;54.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;55.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;55.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;55.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;55.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 54.A;55.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 54.A;55.A;55.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 55.S;54.S;55.U A;A;C 10;10;10 55.A_229_225;55.A_227_223;54.A_149_145;54.A_155_151;54.A_150_146;54.A_216_212 54.A_135_131;54.A_149_145;54.A_150_146;54.A_151_147;54.A_152_148;54.A_153_149;54.A_154_150;54.A_155_151;54.A_216_212;54.A_218_214;54.A_219_215;55.A_75_71;55.A_78_74;55.A_95_91;55.A_125_121;55.A_227_223;55.A_229_225;55.A_231_227;55.C_238_237;55.C_239_238;55.C_240_239;55.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357536 2244 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__56.A_60.A__56.N 6t4c 1 artifact 22 10 56.A;60.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.N C 9 6t4c__1__56.N 56 N GSH SMALLMOLECULE cofactor 11 57.356049999999996;-132.06365;-19.044249999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 60.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;60.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;60.A_150_type:hydrophobic_contacts;60.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;60.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;60.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;56.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;56.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;56.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;56.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 56.A;60.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.A;56.C;60.A A;C;A 1;3;1 275;243;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.S;60.S;56.U A;A;C 10;10;10 60.A_155_151;60.A_150_146;60.A_149_145;60.A_216_212;56.A_229_225;56.A_227_223 56.A_75_71;56.A_78_74;56.A_95_91;56.A_125_121;56.A_227_223;56.A_229_225;56.A_231_227;56.C_238_237;56.C_239_238;56.C_240_239;56.C_241_240;60.A_135_131;60.A_149_145;60.A_150_146;60.A_151_147;60.A_152_148;60.A_153_149;60.A_154_150;60.A_155_151;60.A_216_212;60.A_218_214;60.A_219_215 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357550 2258 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__56.A_57.A__57.N 6t4c 1 artifact 22 11 56.A;57.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 57.N C 9 6t4c__1__57.N 57 N GSH SMALLMOLECULE cofactor 11 84.89505;-115.0436;-25.514699999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 56.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;56.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;56.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;56.A_150_type:hydrophobic_contacts;56.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;56.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;56.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;57.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;57.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;57.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;57.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 56.A;57.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 56.A;57.A;57.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 56.S;57.S;57.U A;A;C 10;10;10 57.A_229_225;57.A_227_223;56.A_149_145;56.A_155_151;56.A_150_146;56.A_216_212 56.A_135_131;56.A_149_145;56.A_150_146;56.A_151_147;56.A_152_148;56.A_153_149;56.A_154_150;56.A_155_151;56.A_216_212;56.A_218_214;56.A_219_215;57.A_75_71;57.A_78_74;57.A_95_91;57.A_125_121;57.A_227_223;57.A_229_225;57.A_231_227;57.C_238_237;57.C_239_238;57.C_240_239;57.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357564 2272 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__57.A_58.A__58.N 6t4c 1 artifact 22 11 57.A;58.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.N C 9 6t4c__1__58.N 58 N GSH SMALLMOLECULE cofactor 11 98.63989999999998;-106.54894999999999;3.27515 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 11 57.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;57.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;57.A_150_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;57.A_150_type:hydrophobic_contacts;57.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;57.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;57.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;58.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;58.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;58.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;58.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 57.A;58.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 57.A;58.A;58.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.U;57.S;58.S C;A;A 10;10;10 58.A_229_225;58.A_227_223;57.A_149_145;57.A_155_151;57.A_150_146;57.A_216_212 57.A_135_131;57.A_149_145;57.A_150_146;57.A_151_147;57.A_152_148;57.A_153_149;57.A_154_150;57.A_155_151;57.A_216_212;57.A_218_214;57.A_219_215;58.A_75_71;58.A_78_74;58.A_95_91;58.A_125_121;58.A_227_223;58.A_229_225;58.A_231_227;58.C_238_237;58.C_239_238;58.C_240_239;58.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357578 2286 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__58.A_59.A__59.N 6t4c 1 artifact 22 10 58.A;59.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 59.N C 9 6t4c__1__59.N 59 N GSH SMALLMOLECULE cofactor 11 79.59565;-118.31890000000001;27.539000000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 58.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;58.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;58.A_150_type:hydrophobic_contacts;58.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;58.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;58.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;59.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;59.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;59.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;59.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 58.A;59.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 58.A;59.A;59.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 58.S;59.U;59.S A;C;A 10;10;10 59.A_229_225;59.A_227_223;58.A_149_145;58.A_155_151;58.A_150_146;58.A_216_212 58.A_135_131;58.A_149_145;58.A_150_146;58.A_151_147;58.A_152_148;58.A_153_149;58.A_154_150;58.A_155_151;58.A_216_212;58.A_218_214;58.A_219_215;59.A_75_71;59.A_78_74;59.A_95_91;59.A_125_121;59.A_227_223;59.A_229_225;59.A_231_227;59.C_238_237;59.C_239_238;59.C_240_239;59.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -357592 2300 6T4C__N__GSH 0.955 0.117 48.4 1.0 20.0 1.0 C 401.0 N 9.0 . True 0.122;0.083;0.069;0.071;0.079;0.101;0.073;0.118;0.097;0.103;0.109;0.087;0.069;0.073;0.066;0.075;0.273;0.098;0.223;0.181 0.219;-0.387;-0.786;-0.791;-0.539;-0.569;-0.686;0.218;-0.489;-0.109;-0.35;-0.69;-0.969;-0.686;-0.772;-0.831;1.86;-0.073;2.464;1.539 0.942;0.961;0.976;0.959;0.942;0.945;0.961;0.945;0.966;0.953;0.949;0.962;0.965;0.957;0.967;0.96;0.911;0.942;0.855;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;17.56;17.68;15.71;15.08;15.47;14.34;16.15;15.32;16.03;16.52;15.69;15.21;14.85;16.08;19.82;16.84;16.21;17.34;21.38;19.11;17.49;18.03;19.55;18.57;15.58;17.28;16.89;18.23;18.18;17.85;18.92;17.87;18.81;22.21;21.31;19.66;28.79;18.51;21.05;21.5;19.7;23.74;44.45;40.26;63.92;53.21;15.81;15.24;17.79;19.09;15.58;17.94;20.71;21.1;21.45;18.63;22.4;23.76;15.49;15.65;16.4;17.1;15.94;17.39;16.2;14.95;14.35;15.28;14.52;15.0;16.69;18.05;17.34;14.27;22.08;22.64;19.58;24.76;27.44;36.15;17.0;16.92;17.84;16.4;19.09;45.96;36.99;52.12;65.06;51.51;32.66;14.46;14.87;18.18;17.18;20.6;28.27;31.6;25.99;30.58;25.49;26.4;16.21;14.4;17.68;17.39;15.13;18.51;17.26;19.04;23.42;17.56;16.63;14.53;13.56;15.37;16.21;12.96;14.34;13.92;16.32;13.58;15.35;17.17;17.82;17.26;17.86;20.66;20.63;21.58;24.06;19.88;21.65;23.96;19.74;23.36;18.2;20.36;17.48;18.47;27.53;31.71;32.95;44.3;34.39;82.32;103.04;108.1;108.92;30.97;26.57;36.83;30.68;43.51;50.71;49.43;47.89;55.98;54.3;53.01;60.84;58.76;29.9;25.3;24.49;26.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;12;7;10;13;8;10;7;12;12;12;13;7;10;10;5;6;9 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 8;5;8;11;6;9;12;7;9;6;11;11;11;12;6;9;9;4;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T4C_A:LEU.75-.;6T4C_A:ALA.77-.;6T4C_A:MET.78-.;6T4C_A:PHE.79-.;6T4C_A:SER.80-.;6T4C_A:GLU.94-.;6T4C_A:TYR.95-.;6T4C_A:VAL.96-.;6T4C_A:GLN.97-.;6T4C_A:SER.125-.;6T4C_A:ARG.225-.;6T4C_A:ARG.227-.;6T4C_A:ARG.229-.;6T4C_A:TYR.231-.;6T4C_C:SER.237-.;6T4C_C:GLN.238-.;6T4C_C:GLU.239-.;6T4C_C:GLY.240-.;6T4C_C:ALA.241-.;6T4C_C:LEU.242-. 0.0 0.0 0.0 0.0 0.0 False False N . 9.0 20.0 20.0 0.0 False 106.0;103.35;109.1;103.57;113.04;80.48;40.97;26.1;41.4;23.6;19.64;18.45;20.72;20.6;42.89;18.05;19.22;21.96;18.58;20.23 106.0;103.35000610351562;109.0999984741211;103.56999969482422;113.04000091552734;80.4800033569336;40.970001220703125;26.100000381469727;41.400001525878906;23.600000381469727;19.64000129699707;18.44999885559082;20.720001220703125;20.600000381469727;42.88999938964844;18.049999237060547;19.220001220703125;21.959999084472656;18.579999923706055;20.23000144958496 35.38999938964844;27.440000534057617;27.440000534057617;25.989999771118164;26.100000381469727;30.579999923706055;26.100000381469727;23.600000381469727;23.600000381469727;23.389999389648438;21.959999084472656;20.910000801086426;19.64000129699707;22.399999618530273;26.100000381469727;20.23000144958496;18.579999923706055;19.075000762939453;18.049999237060547;20.715001106262207 False 20.0 20.0 0.0 0.2299880981445312 2.815391063690185 1.8 0.21 0.2 3.9 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 3.35 7092.0 1.1770141973796635 22.162868094726665 17.200000762939453 1.8 1.8 0.5 6T4C True 0.0099999999999999 False True 6T4C_GSH_N 6t4c 2019-10-13 240-meric X-RAY DIFFRACTION VIRUS 8.5 1.8 6t4c__1__59.A_60.A__60.N 6t4c 1 artifact 22 10 59.A;60.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 60.N C 9 6t4c__1__60.N 60 N GSH SMALLMOLECULE cofactor 11 54.0809;-134.08784999999997;13.744750000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 59.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;59.A_150_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;59.A_150_type:hydrophobic_contacts;59.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;59.A_149_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;59.A_216_type:salt_bridges__lig_group:carboxylate__protispos:True;60.A_227_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;60.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True;60.A_229_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;60.A_229_type:salt_bridges__lig_group:carboxylate__protispos:True 59.A;60.A A;A 1;1 275;275 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0 59.A;60.A;60.C A;A;C 1;1;3 275;275;243 SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;SCOP2B__8099296,Pfam__PF00073,UniProt__Q2LKZ0;Pfam__PF00073,UniProt__Q2LKZ0 60.U;60.S;59.S C;A;A 10;10;10 60.A_229_225;60.A_227_223;59.A_149_145;59.A_155_151;59.A_150_146;59.A_216_212 59.A_135_131;59.A_149_145;59.A_150_146;59.A_151_147;59.A_152_148;59.A_153_149;59.A_154_150;59.A_155_151;59.A_216_212;59.A_218_214;59.A_219_215;60.A_75_71;60.A_78_74;60.A_95_91;60.A_125_121;60.A_227_223;60.A_229_225;60.A_231_227;60.C_238_237;60.C_239_238;60.C_240_239;60.C_241_240 15.0 0.95 18.0 0.91 23.0 ['CG1,CD1', 'O32,C3'] ['2693', '9831'] ['1.51', '1.30'] ['0.02', '0.03'] ['0.00', '0.00'] ['2.06', '-2.19'] ['1.55', '1.23'] Pass GSH -358765 112 2GSQ__C__GBI 1.0 A 203.0 C 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 18.84;18.6;18.8;18.57;20.25;22.59;23.31;22.27;22.35;23.0;17.86;17.84;18.44;19.4;15.31;14.49;13.88;14.03;13.7;13.0;13.43;15.34;17.71;17.37;17.14;17.0;16.7;17.36;17.1;15.78;16.74;15.82;16.5;17.62;16.91;16.36;17.28;18.9;19.87;21.43;21.51;16.58;16.33;15.73;15.71;17.92;19.33;21.6;17.7;15.46;14.21;13.49;12.47;14.27;15.13;15.83;16.51;14.15;12.22;13.16;13.02;11.48;11.46;10.96;17.05;16.7;16.29;17.79;16.3;16.63;18.15;17.99;17.74;20.84;25.82;28.65;29.23;28.67;28.01;32.13;36.11;41.05;38.72;25.58;24.83;24.51;24.5;24.31;23.43;24.04;22.04;23.03;22.51;20.31;21.2;20.39;21.52;24.35;24.57;24.47;25.39;24.24;24.53;24.6;22.25;21.49;21.03;21.14;23.07;24.78;26.37;26.48;26.1;15.91;15.83;15.56;15.55;16.78;19.14;20.71;21.22;16.59;16.05;16.27;16.59;16.26;16.35;16.51;15.34;14.27;15.41;17.49;18.78;21.98;20.01;13.71;13.24;12.35;11.27;12.53;13.09;13.94;14.42;14.77;15.3;15.56;17.06;12.9;14.64;15.5;16.64;17.88;14.7;15.12;14.87;16.56;15.99;17.43;17.11;14.31;13.31;12.39;20.5;19.88;19.07;19.3;21.97;22.85;24.86;24.96;17.63;16.26;15.91;16.19;17.42;15.94;15.77;14.53;13.21;13.38;13.74;12.38;11.57;12.5;10.69;13.22;12.78;12.68;12.79;12.7;15.35;12.49;11.83;11.34;12.14;12.67;15.03;18.02;18.15;11.21;12.12;12.49;12.72;12.27;14.2;12.91;12.64;12.41;12.33;12.21;10.59;11.95;11.16;11.76;11.26;11.28;11.37;11.22;12.22;11.26;12.71;9.98;12.2;12.63;13.41;12.82;13.95;15.35;14.63;15.25;16.92;16.97;16.99;14.64;14.86;15.4;15.28;15.7;15.89;18.49;16.18;19.89;21.35;22.28;23.7;20.89;20.12;20.87;22.69;24.03;24.83;24.84;22.93;23.74;23.11;26.17;27.32;28.27;28.72;26.69;27.61;28.57;29.22;29.78;33.19;33.98;34.41;35.37;33.95;34.51;34.6;34.79;34.92;34.84;34.9;34.86;35.3;35.26;35.83;36.37;36.85;36.47;36.79;36.52;18.98;17.99;18.75;19.83;17.35;16.84;16.85;26.98;27.85;27.52;27.1;29.05;30.82;31.13;31.33;27.7;27.52;27.72;27.0;28.51;28.65;29.97;28.92;29.65;29.98;29.86;26.62;34.86;36.01;34.3;34.54;35.22;34.3;34.42;34.77;35.05;34.8;34.28;33.98;33.99;34.34;33.96;34.04;33.82;33.66;34.51;35.29;33.48;33.56;33.65;33.62;33.72;35.47;36.17;36.83;37.49;40.07;37.27;36.59;36.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;9;9;5;12;6;7;9;15;8;10;9;7;9;6;9;8;8;9;7;10;7;9;7;9;10;12;9;8;8;10;10;12;8;9;12;5;28 10;12;11;8;8;4;11;5;6;8;14;7;9;8;6;8;5;8;7;7;8;6;9;6;8;6;8;9;11;8;7;7;9;9;11;7;8;12;5;28 10;12;11;8;8;4;11;5;6;8;14;7;9;8;6;8;5;8;7;7;8;6;9;6;8;6;8;9;11;8;7;7;9;9;11;7;8;12;5;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GSQ_A:HIS.6-.;2GSQ_A:TYR.7-.;2GSQ_A:PHE.8-.;2GSQ_A:LEU.10-.;2GSQ_A:MET.11-.;2GSQ_A:GLY.12-.;2GSQ_A:ARG.13-.;2GSQ_A:ALA.14-.;2GSQ_A:CYS.17-.;2GSQ_A:MET.35-.;2GSQ_A:TRP.38-.;2GSQ_A:PRO.39-.;2GSQ_A:LYS.42-.;2GSQ_A:MET.45-.;2GSQ_A:SER.47-.;2GSQ_A:ASN.48-.;2GSQ_A:ALA.49-.;2GSQ_A:MET.50-.;2GSQ_A:PRO.51-.;2GSQ_A:VAL.52-.;2GSQ_A:MET.60-.;2GSQ_A:SER.61-.;2GSQ_A:GLN.62-.;2GSQ_A:SER.63-.;2GSQ_A:MET.64-.;2GSQ_A:CYS.65-.;2GSQ_A:ILE.66-.;2GSQ_A:GLN.95-.;2GSQ_A:PHE.98-.;2GSQ_A:ASN.99-.;2GSQ_A:VAL.101-.;2GSQ_A:VAL.102-.;2GSQ_A:LYS.103-.;2GSQ_A:LYS.105-.;2GSQ_A:PHE.106-.;2GSQ_A:VAL.162-.;2GSQ_A:ASP.201-.;2GSQ_A:PHE.202-.;2GSQ_B:SO4..-.;2GSQ_D:GBI..-. 28.0 0.0 0.0 0.0 0.0 False False C . 3.0 28.0 28.0 0.0 False 20.59;19.83;19.44;20.77;17.53;20.18;20.31;21.92;21.67;22.93;24.25;24.53;23.67;24.94;25.77;25.28;26.61;27.23;29.04;27.56;26.51;27.53;27.79;27.79;28.5;27.88;28.3;27.86 20.59000015258789;19.829999923706055;19.440000534057617;20.770000457763672;17.530000686645508;20.18000030517578;20.309999465942383;21.920000076293945;21.670000076293945;22.93000030517578;24.25;24.530000686645508;23.670000076293945;24.940000534057617;25.770000457763672;25.280000686645508;26.610000610351562;27.23000144958496;29.040000915527344;27.559999465942383;26.510000228881836;27.530000686645508;27.790000915527344;27.790000915527344;28.5;27.8799991607666;28.299999237060547;27.85999870300293 15.559999942779541;15.320000171661377;14.869999885559082;14.819999694824219;15.120000839233398;15.350000381469727;15.795000076293945;16.61500072479248;19.829999923706055;16.740001678466797;17.6200008392334;19.829999923706055;17.77500057220459;17.369998931884766;16.740001678466797;21.360000610351562;21.59500026702881;21.670000076293945;21.670000076293945;22.72000026702881;20.449999809265137;21.670000076293945;22.59000015258789;22.640000343322754;21.510000228881836;21.895000457763672;20.1200008392334;21.795000076293945 False 28.0 28.0 0.0 0.1807265281677246 0.3753781318664551 2.2 NotAvailable 0.173 12.05 0.5 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1870.0 2.4039877739405564 23.123401163606083 22.8799991607666 2.2 2GSQ False 2GSQ_GBI_C 2gsq 1995-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 2gsq__1__1.A_2.A__1.B_1.C 2gsq 1 holo 34 21 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.B;1.C A;A 2;3 2gsq__1__1.C 1 C GBI SMALLMOLECULE cofactor 14 12.727535714285713;32.12232142857143;10.296214285714285 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c(I)c1[H] 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 12 25 19 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_98_type:hydrophobic_contacts;1.A_102_type:hydrophobic_contacts;1.A_102_type:hydrophobic_contacts;1.A_13_type:hydrophobic_contacts;1.A_13_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_96_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_125_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.B;1.E;2.E A;A;A 2;4;4 2.A_96_95;2.A_125_124;1.A_49_48;1.A_50_49;1.A_64_63;1.A_102_101;1.A_62_61;1.A_38_37;1.A_13_12;1.A_63_62;1.A_42_41;1.A_98_97 1.A_7_6;1.A_8_7;1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_35_34;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_66_65;1.A_98_97;1.A_99_98;1.A_102_101;1.A_106_105;1.A_202_201;2.A_96_95;2.A_125_124 20.0 1.17 27.0 1.37 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['677', '47'] ['117.33', '64.54'] ['48.30', '31.32'] ['0.00', '8.24'] ['4.14', '2.13'] ['-27.35', '146.96'] "['O12,C1', ""C',SG2"", 'O32,C3']" ['7199', '1720', '9831'] ['1.30', '1.82', '1.30'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.64', '2.29', '-2.64'] ['1.21', '1.85', '1.21'] "['O12,C1,CA1', 'C2,CA2,N2', ""CB2,SG2,C'"", ""C1',C',SG2""]" ['639', '3342', '84', '718'] ['113.38', '111.16', '101.25', '114.06'] ['3.41', '2.72', '2.12', '2.25'] ['0.05', '0.07', '0.35', '0.10'] ['2.65', '-2.93', '-2.81', '-2.59'] ['122.41', '103.17', '95.27', '108.24'] "[""I3'""]" ['3.05'] ['0.44'] ['34'] GBI -358767 114 2GSQ__C__GBI 1.0 A 203.0 C 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 18.84;18.6;18.8;18.57;20.25;22.59;23.31;22.27;22.35;23.0;17.86;17.84;18.44;19.4;15.31;14.49;13.88;14.03;13.7;13.0;13.43;15.34;17.71;17.37;17.14;17.0;16.7;17.36;17.1;15.78;16.74;15.82;16.5;17.62;16.91;16.36;17.28;18.9;19.87;21.43;21.51;16.58;16.33;15.73;15.71;17.92;19.33;21.6;17.7;15.46;14.21;13.49;12.47;14.27;15.13;15.83;16.51;14.15;12.22;13.16;13.02;11.48;11.46;10.96;17.05;16.7;16.29;17.79;16.3;16.63;18.15;17.99;17.74;20.84;25.82;28.65;29.23;28.67;28.01;32.13;36.11;41.05;38.72;25.58;24.83;24.51;24.5;24.31;23.43;24.04;22.04;23.03;22.51;20.31;21.2;20.39;21.52;24.35;24.57;24.47;25.39;24.24;24.53;24.6;22.25;21.49;21.03;21.14;23.07;24.78;26.37;26.48;26.1;15.91;15.83;15.56;15.55;16.78;19.14;20.71;21.22;16.59;16.05;16.27;16.59;16.26;16.35;16.51;15.34;14.27;15.41;17.49;18.78;21.98;20.01;13.71;13.24;12.35;11.27;12.53;13.09;13.94;14.42;14.77;15.3;15.56;17.06;12.9;14.64;15.5;16.64;17.88;14.7;15.12;14.87;16.56;15.99;17.43;17.11;14.31;13.31;12.39;20.5;19.88;19.07;19.3;21.97;22.85;24.86;24.96;17.63;16.26;15.91;16.19;17.42;15.94;15.77;14.53;13.21;13.38;13.74;12.38;11.57;12.5;10.69;13.22;12.78;12.68;12.79;12.7;15.35;12.49;11.83;11.34;12.14;12.67;15.03;18.02;18.15;11.21;12.12;12.49;12.72;12.27;14.2;12.91;12.64;12.41;12.33;12.21;10.59;11.95;11.16;11.76;11.26;11.28;11.37;11.22;12.22;11.26;12.71;9.98;12.2;12.63;13.41;12.82;13.95;15.35;14.63;15.25;16.92;16.97;16.99;14.64;14.86;15.4;15.28;15.7;15.89;18.49;16.18;19.89;21.35;22.28;23.7;20.89;20.12;20.87;22.69;24.03;24.83;24.84;22.93;23.74;23.11;26.17;27.32;28.27;28.72;26.69;27.61;28.57;29.22;29.78;33.19;33.98;34.41;35.37;33.95;34.51;34.6;34.79;34.92;34.84;34.9;34.86;35.3;35.26;35.83;36.37;36.85;36.47;36.79;36.52;18.98;17.99;18.75;19.83;17.35;16.84;16.85;26.98;27.85;27.52;27.1;29.05;30.82;31.13;31.33;27.7;27.52;27.72;27.0;28.51;28.65;29.97;28.92;29.65;29.98;29.86;26.62;34.86;36.01;34.3;34.54;35.22;34.3;34.42;34.77;35.05;34.8;34.28;33.98;33.99;34.34;33.96;34.04;33.82;33.66;34.51;35.29;33.48;33.56;33.65;33.62;33.72;35.47;36.17;36.83;37.49;40.07;37.27;36.59;36.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;9;9;5;12;6;7;9;15;8;10;9;7;9;6;9;8;8;9;7;10;7;9;7;9;10;12;9;8;8;10;10;12;8;9;12;5;28 10;12;11;8;8;4;11;5;6;8;14;7;9;8;6;8;5;8;7;7;8;6;9;6;8;6;8;9;11;8;7;7;9;9;11;7;8;12;5;28 10;12;11;8;8;4;11;5;6;8;14;7;9;8;6;8;5;8;7;7;8;6;9;6;8;6;8;9;11;8;7;7;9;9;11;7;8;12;5;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GSQ_A:HIS.6-.;2GSQ_A:TYR.7-.;2GSQ_A:PHE.8-.;2GSQ_A:LEU.10-.;2GSQ_A:MET.11-.;2GSQ_A:GLY.12-.;2GSQ_A:ARG.13-.;2GSQ_A:ALA.14-.;2GSQ_A:CYS.17-.;2GSQ_A:MET.35-.;2GSQ_A:TRP.38-.;2GSQ_A:PRO.39-.;2GSQ_A:LYS.42-.;2GSQ_A:MET.45-.;2GSQ_A:SER.47-.;2GSQ_A:ASN.48-.;2GSQ_A:ALA.49-.;2GSQ_A:MET.50-.;2GSQ_A:PRO.51-.;2GSQ_A:VAL.52-.;2GSQ_A:MET.60-.;2GSQ_A:SER.61-.;2GSQ_A:GLN.62-.;2GSQ_A:SER.63-.;2GSQ_A:MET.64-.;2GSQ_A:CYS.65-.;2GSQ_A:ILE.66-.;2GSQ_A:GLN.95-.;2GSQ_A:PHE.98-.;2GSQ_A:ASN.99-.;2GSQ_A:VAL.101-.;2GSQ_A:VAL.102-.;2GSQ_A:LYS.103-.;2GSQ_A:LYS.105-.;2GSQ_A:PHE.106-.;2GSQ_A:VAL.162-.;2GSQ_A:ASP.201-.;2GSQ_A:PHE.202-.;2GSQ_B:SO4..-.;2GSQ_D:GBI..-. 28.0 0.0 0.0 0.0 0.0 False False C . 3.0 28.0 28.0 0.0 False 20.59;19.83;19.44;20.77;17.53;20.18;20.31;21.92;21.67;22.93;24.25;24.53;23.67;24.94;25.77;25.28;26.61;27.23;29.04;27.56;26.51;27.53;27.79;27.79;28.5;27.88;28.3;27.86 20.59000015258789;19.829999923706055;19.440000534057617;20.770000457763672;17.530000686645508;20.18000030517578;20.309999465942383;21.920000076293945;21.670000076293945;22.93000030517578;24.25;24.530000686645508;23.670000076293945;24.940000534057617;25.770000457763672;25.280000686645508;26.610000610351562;27.23000144958496;29.040000915527344;27.559999465942383;26.510000228881836;27.530000686645508;27.790000915527344;27.790000915527344;28.5;27.8799991607666;28.299999237060547;27.85999870300293 15.559999942779541;15.320000171661377;14.869999885559082;14.819999694824219;15.120000839233398;15.350000381469727;15.795000076293945;16.61500072479248;19.829999923706055;16.740001678466797;17.6200008392334;19.829999923706055;17.77500057220459;17.369998931884766;16.740001678466797;21.360000610351562;21.59500026702881;21.670000076293945;21.670000076293945;22.72000026702881;20.449999809265137;21.670000076293945;22.59000015258789;22.640000343322754;21.510000228881836;21.895000457763672;20.1200008392334;21.795000076293945 False 28.0 28.0 0.0 0.1807265281677246 0.3753781318664551 2.2 NotAvailable 0.173 12.05 0.5 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1870.0 2.4039877739405564 23.123401163606083 22.8799991607666 2.2 2GSQ False 2GSQ_GBI_C 2gsq 1995-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 2gsq__1__1.A_2.A__2.B_2.C 2gsq 1 holo 34 21 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 2.B;2.C A;A 2;3 2gsq__1__2.C 2 C GBI SMALLMOLECULE cofactor 14 21.455071428571433;27.083571428571435;-10.296214285714285 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c(I)c1[H] 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 12 25 18 2.A_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_49_type:hydrophobic_contacts;2.A_98_type:hydrophobic_contacts;2.A_102_type:hydrophobic_contacts;2.A_102_type:hydrophobic_contacts;2.A_13_type:hydrophobic_contacts;2.A_13_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.E;2.B;2.E A;A;A 4;2;4 2.A_49_48;2.A_98_97;2.A_13_12;2.A_62_61;2.A_50_49;2.A_38_37;2.A_42_41;2.A_102_101;2.A_64_63;2.A_63_62;1.A_125_124;1.A_96_95 1.A_96_95;1.A_125_124;2.A_7_6;2.A_8_7;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_35_34;2.A_38_37;2.A_42_41;2.A_48_47;2.A_49_48;2.A_50_49;2.A_51_50;2.A_61_60;2.A_62_61;2.A_63_62;2.A_64_63;2.A_66_65;2.A_98_97;2.A_99_98;2.A_102_101;2.A_106_105;2.A_202_201 20.0 1.17 27.0 1.37 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['677', '47'] ['117.33', '64.54'] ['48.30', '31.32'] ['0.00', '8.24'] ['4.14', '2.13'] ['-27.35', '146.96'] "['O12,C1', ""C',SG2"", 'O32,C3']" ['7199', '1720', '9831'] ['1.30', '1.82', '1.30'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.64', '2.29', '-2.64'] ['1.21', '1.85', '1.21'] "['O12,C1,CA1', 'C2,CA2,N2', ""CB2,SG2,C'"", ""C1',C',SG2""]" ['639', '3342', '84', '718'] ['113.38', '111.16', '101.25', '114.06'] ['3.41', '2.72', '2.12', '2.25'] ['0.05', '0.07', '0.35', '0.10'] ['2.65', '-2.93', '-2.81', '-2.59'] ['122.41', '103.17', '95.27', '108.24'] "[""I3'""]" ['3.05'] ['0.44'] ['34'] GBI -358768 115 2GSQ__D__GBI 1.0 A 204.0 D 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;15.13;15.83;16.51;14.15;12.22;13.16;13.02;11.48;11.46;10.96;12.2;12.63;13.41;12.82;13.95;15.35;14.63;15.25;16.92;16.97;16.99;14.64;14.86;15.4;15.28;15.7;15.89;18.49;16.18;16.52;18.29;18.74;18.81;19.99;21.07;22.46;21.63;19.89;21.35;22.28;23.7;20.89;20.12;20.87;22.69;24.03;24.83;24.84;22.93;23.74;23.11;26.17;27.32;28.27;28.72;26.69;27.61;28.57;29.22;29.78;29.46;31.2;32.24;32.87;30.85;30.65;32.94;29.97;33.19;33.98;34.41;35.37;33.95;34.51;34.6;34.79;34.92;34.84;34.9;34.86;35.3;35.26;35.83;36.37;36.85;36.47;36.79;36.52;34.72;34.76;35.31;35.75;33.97;35.29;35.61;36.49;37.31;35.38;35.19;35.31;37.41;36.69;36.26;36.23;36.36;35.6;35.19;35.44;35.03;35.23;34.6;36.29;36.45;37.69;35.12;34.43;33.71;33.52;33.96;32.92;32.38;31.89;31.91;32.36;32.52;31.9;28.99;28.38;27.51;27.83;29.41;31.83;33.9;32.61;34.86;36.01;34.3;34.54;35.22;20.59;19.83;19.44;20.77;17.53;20.18;20.31;21.92;21.67;22.93;24.25;24.53;23.67;24.94;25.77;25.28;26.61;27.23;29.04;27.56;26.51;27.53;27.79;27.79;28.5;27.88;28.3;27.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;9;9;8;8;10;9;10;12;6;8;6;10;6;8;9;5;28 11;11;8;8;7;7;9;8;9;11;5;7;5;9;5;7;8;5;28 11;11;8;8;7;7;9;8;9;11;5;7;5;9;5;7;8;5;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GSQ_A:ARG.13-.;2GSQ_A:PHE.98-.;2GSQ_A:ASN.99-.;2GSQ_A:ASP.100-.;2GSQ_A:VAL.101-.;2GSQ_A:VAL.102-.;2GSQ_A:LYS.103-.;2GSQ_A:ILE.104-.;2GSQ_A:LYS.105-.;2GSQ_A:PHE.106-.;2GSQ_A:ALA.107-.;2GSQ_A:PRO.108-.;2GSQ_A:ALA.111-.;2GSQ_A:LYS.112-.;2GSQ_A:ALA.114-.;2GSQ_A:VAL.115-.;2GSQ_A:ASN.118-.;2GSQ_B:SO4..-.;2GSQ_C:GBI..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 28.0 28.0 28.0 False 34.3;34.42;34.77;35.05;34.8;34.28;33.98;33.99;34.34;33.96;34.04;33.82;33.66;34.51;35.29;33.48;33.56;33.65;33.62;33.72;35.47;36.17;36.83;37.49;40.07;37.27;36.59;36.29 34.29999923706055;34.42000198364258;34.77000045776367;35.04999923706055;34.79999923706055;34.28000259399414;33.980003356933594;33.9900016784668;34.34000015258789;33.96000289916992;34.040000915527344;33.81999969482422;33.65999984741211;34.5099983215332;35.290000915527344;33.480003356933594;33.560001373291016;33.64999771118164;33.619998931884766;33.720001220703125;35.470001220703125;36.16999816894531;36.82999801635742;37.4900016784668;40.06999969482422;37.27000045776367;36.59000015258789;36.290000915527344 34.614999771118164;34.77000045776367;34.46500015258789;34.29999923706055;34.380001068115234;34.81999969482422;34.78499984741211;34.77000045776367;34.81999969482422;34.614999771118164;34.290000915527344;33.97500228881836;33.96500205993652;34.040000915527344;33.96000289916992;33.6349983215332;29.309999465942383;27.790000915527344;24.84000015258789;27.005000114440918;34.34000015258789;33.9900016784668;33.81999969482422;33.614999771118164;31.899999618530273;33.96000289916992;34.43000030517578;34.5099983215332 False 28.0 28.0 0.0 0.1024146080017089 0.3753781318664551 2.2 NotAvailable 0.173 12.05 0.5 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1870.0 2.4039877739405564 23.123401163606083 22.8799991607666 2.2 2GSQ False 2GSQ_GBI_D 2gsq 1995-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 2gsq__1__1.A_2.A__1.D 2gsq 1 holo 26 14 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.D A 3 2gsq__1__1.D 1 D GBI SMALLMOLECULE cofactor 14 10.641214285714286;23.292821428571433;3.038035714285715 O=C(N[C@H](C(=O)NCC(=O)O)CS[CH]C1=CC(=[C]C=C1)I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C]([H])c1c([H])c([H])[c]c(I)c1[H] 521.0117543600005 0.2121800000000012 5.0 8.0 1.0 28.0 False False False False 9 26 14 2.A_117_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_118_type:hydrophobic_contacts;2.A_118_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_107_type:hydrophobic_contacts;2.A_114_type:hydrophobic_contacts;2.A_115_type:hydrophobic_contacts;2.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_115_type:hydrophobic_contacts;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.E A 4 1.A_103_102;1.A_115_114;1.A_13_12;2.A_107_106;2.A_117_116;2.A_103_102;2.A_114_113;2.A_118_117;2.A_115_114 1.A_13_12;1.A_99_98;1.A_102_101;1.A_103_102;1.A_104_103;1.A_106_105;1.A_107_106;1.A_108_107;1.A_111_110;1.A_114_113;1.A_115_114;1.A_118_117;2.A_100_99;2.A_103_102;2.A_104_103;2.A_106_105;2.A_107_106;2.A_108_107;2.A_111_110;2.A_112_111;2.A_113_112;2.A_114_113;2.A_115_114;2.A_117_116;2.A_118_117;2.A_121_120 20.0 0.93 27.0 1.29 35.0 "['O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3', ""SG2,C',C1',C2'"", ""SG2,C',C1',C6'""]" ['677', '42', '928', '1831', '89', '89', '93', '843', '285', '285', '4950', '4950'] ['48.22', '56.06', '34.76', '31.45', '89.08', '85.48', '72.57', '49.45', '84.75', '85.07', '67.68', '70.14'] ['31.49', '44.45', '5.67', '6.27', '33.69', '35.04', '25.97', '21.66', '15.40', '16.30', '29.32', '29.29'] ['0.65', '3.19', '13.35', '3.89', '9.22', '6.92', '11.06', '0.38', '8.82', '7.66', '0.06', '0.16'] ['3.10', '4.76', '0.00', '0.22', '1.12', '1.12', '0.00', '4.39', '0.35', '0.70', '2.10', '2.12'] ['132.27', '37.27', '139.07', '-37.07', '155.09', '-27.84', '-145.68', '-140.23', '-101.28', '78.32', '22.36', '-159.16'] "[""C3',I3'""]" ['3681'] ['2.10'] ['0.02'] ['0.00'] ['2.03'] ['2.15'] "['CB2,CA2,C2', ""CB2,SG2,C'"", 'O32,C3,CA3', ""C2',C3',I3'"", ""C4',C3',I3'""]" ['76', '84', '303', '1761', '5255'] ['109.73', '101.25', '112.74', '119.37', '119.68'] ['2.17', '2.12', '3.47', '1.27', '1.51'] ['0.14', '0.04', '0.04', '0.06', '0.04'] ['2.07', '-2.96', '2.01', '2.89', '-2.68'] ['114.22', '94.95', '119.71', '123.04', '115.64'] GBI -358769 116 2GSQ__D__GBI 1.0 A 204.0 D 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.27;15.13;15.83;16.51;14.15;12.22;13.16;13.02;11.48;11.46;10.96;12.2;12.63;13.41;12.82;13.95;15.35;14.63;15.25;16.92;16.97;16.99;14.64;14.86;15.4;15.28;15.7;15.89;18.49;16.18;16.52;18.29;18.74;18.81;19.99;21.07;22.46;21.63;19.89;21.35;22.28;23.7;20.89;20.12;20.87;22.69;24.03;24.83;24.84;22.93;23.74;23.11;26.17;27.32;28.27;28.72;26.69;27.61;28.57;29.22;29.78;29.46;31.2;32.24;32.87;30.85;30.65;32.94;29.97;33.19;33.98;34.41;35.37;33.95;34.51;34.6;34.79;34.92;34.84;34.9;34.86;35.3;35.26;35.83;36.37;36.85;36.47;36.79;36.52;34.72;34.76;35.31;35.75;33.97;35.29;35.61;36.49;37.31;35.38;35.19;35.31;37.41;36.69;36.26;36.23;36.36;35.6;35.19;35.44;35.03;35.23;34.6;36.29;36.45;37.69;35.12;34.43;33.71;33.52;33.96;32.92;32.38;31.89;31.91;32.36;32.52;31.9;28.99;28.38;27.51;27.83;29.41;31.83;33.9;32.61;34.86;36.01;34.3;34.54;35.22;20.59;19.83;19.44;20.77;17.53;20.18;20.31;21.92;21.67;22.93;24.25;24.53;23.67;24.94;25.77;25.28;26.61;27.23;29.04;27.56;26.51;27.53;27.79;27.79;28.5;27.88;28.3;27.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;9;9;8;8;10;9;10;12;6;8;6;10;6;8;9;5;28 11;11;8;8;7;7;9;8;9;11;5;7;5;9;5;7;8;5;28 11;11;8;8;7;7;9;8;9;11;5;7;5;9;5;7;8;5;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GSQ_A:ARG.13-.;2GSQ_A:PHE.98-.;2GSQ_A:ASN.99-.;2GSQ_A:ASP.100-.;2GSQ_A:VAL.101-.;2GSQ_A:VAL.102-.;2GSQ_A:LYS.103-.;2GSQ_A:ILE.104-.;2GSQ_A:LYS.105-.;2GSQ_A:PHE.106-.;2GSQ_A:ALA.107-.;2GSQ_A:PRO.108-.;2GSQ_A:ALA.111-.;2GSQ_A:LYS.112-.;2GSQ_A:ALA.114-.;2GSQ_A:VAL.115-.;2GSQ_A:ASN.118-.;2GSQ_B:SO4..-.;2GSQ_C:GBI..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 28.0 28.0 28.0 False 34.3;34.42;34.77;35.05;34.8;34.28;33.98;33.99;34.34;33.96;34.04;33.82;33.66;34.51;35.29;33.48;33.56;33.65;33.62;33.72;35.47;36.17;36.83;37.49;40.07;37.27;36.59;36.29 34.29999923706055;34.42000198364258;34.77000045776367;35.04999923706055;34.79999923706055;34.28000259399414;33.980003356933594;33.9900016784668;34.34000015258789;33.96000289916992;34.040000915527344;33.81999969482422;33.65999984741211;34.5099983215332;35.290000915527344;33.480003356933594;33.560001373291016;33.64999771118164;33.619998931884766;33.720001220703125;35.470001220703125;36.16999816894531;36.82999801635742;37.4900016784668;40.06999969482422;37.27000045776367;36.59000015258789;36.290000915527344 34.614999771118164;34.77000045776367;34.46500015258789;34.29999923706055;34.380001068115234;34.81999969482422;34.78499984741211;34.77000045776367;34.81999969482422;34.614999771118164;34.290000915527344;33.97500228881836;33.96500205993652;34.040000915527344;33.96000289916992;33.6349983215332;29.309999465942383;27.790000915527344;24.84000015258789;27.005000114440918;34.34000015258789;33.9900016784668;33.81999969482422;33.614999771118164;31.899999618530273;33.96000289916992;34.43000030517578;34.5099983215332 False 28.0 28.0 0.0 0.1024146080017089 0.3753781318664551 2.2 NotAvailable 0.173 12.05 0.5 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1870.0 2.4039877739405564 23.123401163606083 22.8799991607666 2.2 2GSQ False 2GSQ_GBI_D 2gsq 1995-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 2gsq__1__1.A_2.A__2.D 2gsq 1 holo 26 14 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 2.D A 3 2gsq__1__2.D 2 D GBI SMALLMOLECULE cofactor 14 14.851535714285713;20.86189285714286;-3.038035714285715 O=C(N[C@H](C(=O)NCC(=O)O)CS[CH]C1=CC(=[C]C=C1)I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C]([H])c1c([H])c([H])[c]c(I)c1[H] 521.0117543600005 0.2121800000000012 5.0 8.0 1.0 28.0 False False False False 9 26 14 1.A_117_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_118_type:hydrophobic_contacts;1.A_118_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_107_type:hydrophobic_contacts;1.A_114_type:hydrophobic_contacts;1.A_115_type:hydrophobic_contacts;1.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_115_type:hydrophobic_contacts;2.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 1.A;2.A A;A 1;1 202;202 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025170,SCOP2__8044376,SCOP2__8031998,SCOP2__8037549,Pfam__PF02798,Pfam__PF14497,UniProt__P46088 2.E A 4 1.A_103_102;1.A_117_116;1.A_107_106;1.A_115_114;1.A_118_117;1.A_114_113;2.A_13_12;2.A_115_114;2.A_103_102 1.A_100_99;1.A_103_102;1.A_104_103;1.A_106_105;1.A_107_106;1.A_108_107;1.A_111_110;1.A_112_111;1.A_113_112;1.A_114_113;1.A_115_114;1.A_117_116;1.A_118_117;1.A_121_120;2.A_13_12;2.A_99_98;2.A_102_101;2.A_103_102;2.A_104_103;2.A_106_105;2.A_107_106;2.A_108_107;2.A_111_110;2.A_114_113;2.A_115_114;2.A_118_117 20.0 0.93 27.0 1.29 35.0 "['O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3', ""SG2,C',C1',C2'"", ""SG2,C',C1',C6'""]" ['677', '42', '928', '1831', '89', '89', '93', '843', '285', '285', '4950', '4950'] ['48.22', '56.06', '34.76', '31.45', '89.08', '85.48', '72.57', '49.45', '84.75', '85.07', '67.68', '70.14'] ['31.49', '44.45', '5.67', '6.27', '33.69', '35.04', '25.97', '21.66', '15.40', '16.30', '29.32', '29.29'] ['0.65', '3.19', '13.35', '3.89', '9.22', '6.92', '11.06', '0.38', '8.82', '7.66', '0.06', '0.16'] ['3.10', '4.76', '0.00', '0.22', '1.12', '1.12', '0.00', '4.39', '0.35', '0.70', '2.10', '2.12'] ['132.27', '37.27', '139.07', '-37.07', '155.09', '-27.84', '-145.68', '-140.23', '-101.28', '78.32', '22.36', '-159.16'] "[""C3',I3'""]" ['3681'] ['2.10'] ['0.02'] ['0.00'] ['2.03'] ['2.15'] "['CB2,CA2,C2', ""CB2,SG2,C'"", 'O32,C3,CA3', ""C2',C3',I3'"", ""C4',C3',I3'""]" ['76', '84', '303', '1761', '5255'] ['109.73', '101.25', '112.74', '119.37', '119.68'] ['2.17', '2.12', '3.47', '1.27', '1.51'] ['0.14', '0.04', '0.04', '0.06', '0.04'] ['2.07', '-2.96', '2.01', '2.89', '-2.68'] ['114.22', '94.95', '119.71', '123.04', '115.64'] GBI -359924 69 2WB9__C__GSH__A 0.961 0.069 16.43 1.0 23.0 1.0 A 300.0 C 2.0 . A True 0.079;0.131;0.068;0.093;0.077;0.065;0.113;0.169;0.087;0.23;0.09;0.064;0.081;0.069;0.082;0.045;0.082;0.112;0.08;0.099;0.053;0.09;0.062;0.094;0.072;0.107;0.084;0.065;0.073;0.147;0.052;0.058;0.085;0.079;0.056;0.079;0.064;0.056;0.086;0.139;0.054;0.071;0.069;0.162 0.035;1.551;-0.422;0.371;-0.095;-0.725;0.752;2.551;0.181;3.017;0.418;-0.49;-0.657;-0.599;0.011;-0.772;-0.431;0.781;-0.137;0.304;-0.849;-0.263;-0.865;0.12;-0.381;0.605;-0.139;-0.819;-0.234;0.694;-0.88;-0.846;-0.108;-0.053;-0.958;0.161;-0.834;-0.73;-0.087;0.893;-0.707;-0.539;-0.599;nan 0.946;0.942;0.965;0.957;0.972;0.958;0.945;0.922;0.906;0.954;0.934;0.945;0.947;0.955;0.973;0.986;0.97;0.912;0.948;0.954;0.97;0.959;0.972;0.949;0.971;0.95;0.941;0.975;0.948;0.925;0.963;0.974;0.95;0.981;0.972;0.988;0.959;0.974;0.964;0.916;0.973;0.964;0.968;0.896 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8125;1.0;0.8125;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 10.77;10.43;17.01;11.34;13.18;9.48;15.22;14.77;16.01;16.0;17.95;17.24;19.26;16.79;11.61;11.95;16.2;14.72;14.83;12.31;15.28;15.81;12.8;17.02;14.3;22.07;12.23;15.89;14.7;14.0;13.82;14.56;14.1;12.58;16.79;14.95;16.08;14.82;18.58;13.61;14.06;21.94;34.7;26.65;27.06;34.72;31.47;28.31;12.45;14.02;17.96;15.73;11.12;12.79;13.71;15.52;15.95;10.6;13.47;14.73;18.91;14.92;14.85;10.35;11.92;9.92;13.86;13.09;11.92;12.65;10.79;14.11;10.11;6.6;12.04;12.39;20.14;20.69;21.52;18.59;19.65;12.94;13.39;14.13;17.31;16.53;12.96;23.92;22.5;25.98;24.61;27.76;41.27;41.95;44.12;19.87;19.2;19.17;18.97;18.52;20.04;17.88;20.59;19.71;14.48;16.23;14.28;15.47;14.31;17.97;23.08;21.85;25.61;25.45;27.31;23.72;14.2;16.08;15.15;15.83;15.8;16.56;19.48;21.85;22.35;12.47;14.42;18.42;15.67;15.32;17.33;22.38;18.6;17.37;23.97;17.55;21.15;14.79;14.72;16.33;17.83;12.62;13.02;14.69;12.38;19.28;19.81;27.98;29.08;42.66;32.29;40.48;10.49;11.46;12.78;13.95;13.09;11.85;11.39;12.82;9.77;11.78;12.43;12.5;20.47;12.12;11.72;9.88;10.88;11.85;13.52;16.35;21.63;16.54;11.18;10.73;13.05;12.55;10.87;10.25;15.85;13.62;17.89;16.24;19.09;18.96;11.7;16.45;12.55;11.18;11.66;28.16;15.48;22.11;19.16;12.66;11.35;8.42;10.94;10.37;11.04;13.51;13.01;15.15;10.13;9.64;9.03;10.97;11.42;12.75;10.55;11.39;11.73;11.15;13.6;11.49;18.09;17.36;10.42;10.86;11.74;12.24;10.5;11.27;11.05;10.46;11.76;12.2;13.06;13.76;13.09;9.35;11.9;12.41;11.84;13.01;12.06;15.35;16.45;13.47;10.68;13.94;10.3;13.74;12.18;13.62;15.64;12.12;19.33;13.33;15.59;18.97;11.7;14.19;15.25;18.14;14.58;16.34;32.96;30.98;37.43;24.63;43.82;13.97;15.67;16.16;16.5;15.72;17.14;17.58;21.7;18.2;24.39;21.51;28.99;8.23;10.28;10.71;12.95;10.39;13.35;12.38;11.48;17.67;17.75;15.04;9.19;10.3;11.94;11.26;12.2;11.01;10.36;11.96;12.34;12.61;10.84;11.73;8.63;11.0;11.15;11.2;10.13;10.23;14.77;13.48;12.4;11.52;9.72;11.52;13.46;13.78;13.7;11.06;12.92;11.62;12.18;13.49;12.34;17.96;17.35;16.57;10.4;9.04;12.56;10.5;9.21;16.63;16.86;16.18;9.02;10.76;10.4;12.39;15.1;22.15;17.92;18.59;23.25;16.73;19.2;18.06;18.63;34.02;36.41;35.4;13.45;16.79;17.09;17.31;19.49;22.49;20.08;11.89;11.29;11.72;14.84;10.6;16.08;16.83;20.11;13.44;10.48;13.01;13.57;15.5;15.46;13.15;17.48;24.02;29.25;16.34;16.73;20.46;25.16;17.79 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;. 15;13;12;12;5;12;6;9;12;9;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13;12;9;5;10;7;10;9;9;9;8;9;9;7 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;8;4;9;6;9;8;8;8;7;8;8;7 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;8;4;9;6;9;8;8;8;7;8;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WB9_A:TRP.9-.;2WB9_A:TYR.10-.;2WB9_A:PHE.11-.;2WB9_A:PHE.13-.;2WB9_A:GLY.15-.;2WB9_A:ARG.16-.;2WB9_A:ALA.17-.;2WB9_A:ILE.20-A;2WB9_A:PHE.36-.;2WB9_A:MET.38-A;2WB9_A:TRP.41-.;2WB9_A:PRO.42-.;2WB9_A:LYS.45-.;2WB9_A:LEU.48-.;2WB9_A:GLY.50-.;2WB9_A:GLY.51-.;2WB9_A:ARG.52-.;2WB9_A:VAL.53-.;2WB9_A:PRO.54-.;2WB9_A:LEU.55-.;2WB9_A:TYR.68-.;2WB9_A:GLN.69-A;2WB9_A:GLU.70-.;2WB9_A:SER.71-.;2WB9_A:MET.72-.;2WB9_A:ALA.73-.;2WB9_A:ILE.74-.;2WB9_A:GLU.103-.;2WB9_A:TYR.106-.;2WB9_A:ARG.107-A;2WB9_A:TYR.110-.;2WB9_B:ARG.97-.;2WB9_B:ILE.99-.;2WB9_B:GLY.100-.;2WB9_B:GLU.101-.;2WB9_B:CYS.102-.;2WB9_B:GLU.103-.;2WB9_B:ASP.104-.;2WB9_B:LEU.105-.;2WB9_B:ASN.131-.;2WB9_B:THR.134-.;2WB9_B:LEU.135-.;2WB9_B:LEU.138-.;2WB9_D:CYS..-. 31.0 0.0 4.0 0.0 0.0 False False C . 2.0 20.0 20.0 3.0 False 12.34;11.29;11.68;15.01;11.26;12.42;13.89;20.34;24.31;11.49;12.67;13.92;14.35;12.75;23.76;18.22;15.06;24.8;21.16;23.15 12.34000015258789;11.289999961853027;11.680000305175781;15.010000228881836;11.260000228881836;12.420000076293945;13.890000343322754;20.34000015258789;24.309999465942383;11.489999771118164;12.670000076293945;13.920000076293945;14.350000381469727;12.75;23.760000228881836;18.220001220703125;15.0600004196167;24.799999237060547;21.15999984741211;23.149999618530273 13.15000057220459;13.469999313354492;13.320000648498535;13.469999313354492;12.900000095367432;14.150000095367432;14.520000457763672;15.010000228881836;15.949999809265137;15.035000324249268;16.079999923706055;16.34000015258789;15.850000381469727;15.8100004196167;16.790000915527344;16.945000648498535;17.829999923706055;17.324999809265137;17.854999542236328;18.220001220703125 False 20.0 20.0 0.0 0.2103939056396484 1.4561634063720703 1.59 0.2224 0.1752 14.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.01 5.48 4223.0 2.0140226518646123 22.92505520579212 18.835000038146973 1.59 1.59 4.40 2WB9 True 0.0471999999999999 False True 2WB9_GSH_C 2wb9 2009-02-23 monomeric X-RAY DIFFRACTION TRANSFERASE 1.59 2wb9__1__1.A__1.C_1.D 2wb9 1 holo 27 17 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.C;1.D A;A 2;3 2wb9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -10.69915;14.631499999999999;22.2998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 16 14 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_70_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_1_type:hydrogen_bonds__donortype:Nox__acceptortype:O2__protisdon:True__sidechain:False 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.D;1.K A;A 3;5 1.A_70_68;1.A_45_43;1.A_72_70;1.A_52_50;1.A_16_14;1.A_41_39;1.A_53_51;1.A_71_69 1.A_10_8;1.A_11_9;1.A_13_11;1.A_16_14;1.A_41_39;1.A_45_43;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_107_105;1.A_110_108 4.0 2.21 18.0 2.02 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['97.08', '43.03'] ['15.32', '29.60'] ['6.23', '13.53'] ['2.56', '0.00'] ['-163.91', '83.68'] ['O11,C1', 'OE1,CD1', 'CD1,N2', 'CA2,N2', 'O2,C2'] ['7201', '10000', '1901', '6970', '10000'] ['1.22', '1.23', '1.34', '1.45', '1.23'] ['0.03', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.51', '6.03', '-2.54', '2.38', '3.33'] ['1.29', '1.35', '1.28', '1.50', '1.30'] ['CG1,CB1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O31,C3,CA3', 'O32,C3,O31'] ['29', '2669', '471', '34', '85', '303', '9832'] ['113.84', '122.02', '115.83', '111.28', '109.76', '122.68', '123.30'] ['2.33', '1.83', '1.73', '1.43', '2.06', '4.04', '2.49'] ['2.17', '0.02', '1.28', '5.06', '3.14', '0.24', '0.02'] ['-2.69', '-2.31', '3.74', '-5.23', '-3.90', '-2.12', '2.03'] ['107.57', '117.79', '122.31', '103.83', '101.72', '114.11', '128.37'] 1.D A 3.0 Some GSH -359925 70 2WB9__C__GSH__B 0.961 0.069 16.43 1.0 23.0 1.0 A 300.0 C 2.0 . B False 0.079;0.131;0.068;0.093;0.077;0.065;0.113;0.169;0.087;0.23;0.09;0.064;0.081;0.069;0.082;0.045;0.082;0.112;0.08;0.099;0.053;0.09;0.062;0.094;0.072;0.107;0.084;0.065;0.073;0.147;0.052;0.058;0.085;0.079;0.056;0.079;0.064;0.056;0.086;0.139;0.054;0.071;0.069;0.162 0.035;1.551;-0.422;0.371;-0.095;-0.725;0.752;2.551;0.181;3.017;0.418;-0.49;-0.657;-0.599;0.011;-0.772;-0.431;0.781;-0.137;0.304;-0.849;-0.263;-0.865;0.12;-0.381;0.605;-0.139;-0.819;-0.234;0.694;-0.88;-0.846;-0.108;-0.053;-0.958;0.161;-0.834;-0.73;-0.087;0.893;-0.707;-0.539;-0.599;nan 0.946;0.942;0.965;0.957;0.972;0.958;0.945;0.922;0.906;0.954;0.934;0.945;0.947;0.955;0.973;0.986;0.97;0.912;0.948;0.954;0.97;0.959;0.972;0.949;0.971;0.95;0.941;0.975;0.948;0.925;0.963;0.974;0.95;0.981;0.972;0.988;0.959;0.974;0.964;0.916;0.973;0.964;0.968;0.896 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5625;1.0;0.5625;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5333333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 10.77;10.43;17.01;11.34;13.18;9.48;15.22;14.77;16.01;16.0;17.95;17.24;19.26;16.79;11.61;11.95;16.2;14.72;14.83;12.31;15.28;15.81;12.8;17.02;14.3;22.07;12.23;15.89;14.7;14.0;13.82;14.56;14.1;12.58;16.79;14.95;16.08;14.82;18.58;13.61;14.06;21.94;34.7;26.65;27.06;34.72;31.47;28.31;12.45;14.02;17.96;15.73;11.12;12.79;13.71;15.52;15.95;10.6;13.47;14.73;18.91;14.92;14.85;10.35;11.92;9.92;13.86;13.09;11.92;12.83;10.79;14.11;14.21;9.55;12.4;15.96;20.14;20.69;21.52;18.59;19.65;12.94;13.39;14.13;17.31;16.53;12.96;23.92;25.0;25.98;24.61;28.29;23.53;31.94;22.71;19.87;19.2;19.17;18.97;18.52;20.04;17.88;20.59;19.71;14.48;16.23;14.28;15.47;14.31;17.97;23.08;21.85;25.61;25.45;27.31;23.72;14.2;16.08;15.15;15.83;15.8;16.56;19.48;21.85;22.35;12.47;14.42;18.42;15.67;15.32;17.33;22.38;18.6;17.37;23.97;17.55;21.15;14.79;14.72;16.33;17.83;12.62;13.02;14.69;12.38;19.28;19.81;27.98;29.08;42.66;32.29;40.48;10.49;11.46;12.78;13.95;13.09;11.85;11.39;12.82;9.77;11.78;12.43;12.5;20.47;12.12;11.72;9.88;10.88;11.85;13.52;16.35;21.63;16.54;11.18;10.73;13.05;12.55;10.87;10.25;15.85;13.62;17.89;16.24;19.09;18.96;11.7;9.75;12.55;11.18;11.53;5.86;16.68;14.22;14.84;12.66;11.35;8.42;10.94;10.37;11.04;13.51;13.01;15.15;10.13;9.64;9.03;10.97;11.42;12.75;10.55;11.39;11.73;11.15;13.6;11.49;18.09;17.36;10.42;10.86;11.74;12.24;10.5;11.27;11.05;10.46;11.76;12.2;13.06;13.76;13.09;9.35;11.9;12.41;11.84;13.01;12.06;15.35;16.45;13.47;10.68;13.94;10.3;13.74;12.18;13.62;15.64;12.12;19.33;13.33;15.59;18.97;11.7;15.49;15.25;18.14;15.96;29.69;24.08;37.06;26.16;12.3;32.5;13.97;15.67;16.16;16.5;15.72;17.14;17.58;21.7;18.2;24.39;21.51;28.99;8.23;10.28;10.71;12.95;10.39;13.35;12.38;11.48;17.67;17.75;15.04;9.19;10.3;11.94;11.26;12.2;11.01;10.36;11.96;12.34;12.61;10.84;11.73;8.63;11.0;11.15;11.2;10.13;10.23;14.77;13.48;12.4;11.52;9.72;11.52;13.46;13.78;13.7;11.06;12.92;11.62;12.18;13.49;12.34;17.96;17.35;16.57;10.4;9.04;12.56;10.5;9.21;16.63;16.86;16.18;9.02;10.76;10.4;12.39;15.1;22.15;17.92;18.59;23.25;16.73;19.2;18.06;18.63;34.02;36.41;35.4;13.45;16.79;17.09;17.31;19.49;22.49;20.08;11.89;11.29;11.72;14.84;10.6;16.08;16.83;20.11;13.44;10.48;13.01;13.57;15.5;15.46;13.15;17.48;24.02;29.25;16.34;16.73;20.46;25.16;17.79 [False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;. 15;13;12;12;5;12;6;9;12;9;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13;12;9;5;10;7;10;9;9;9;8;9;9;7 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;8;4;9;6;9;8;8;8;7;8;8;7 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;8;4;9;6;9;8;8;8;7;8;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;False;True;False;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WB9_A:TRP.9-.;2WB9_A:TYR.10-.;2WB9_A:PHE.11-.;2WB9_A:PHE.13-.;2WB9_A:GLY.15-.;2WB9_A:ARG.16-.;2WB9_A:ALA.17-.;2WB9_A:ILE.20-B;2WB9_A:PHE.36-.;2WB9_A:MET.38-B;2WB9_A:TRP.41-.;2WB9_A:PRO.42-.;2WB9_A:LYS.45-.;2WB9_A:LEU.48-.;2WB9_A:GLY.50-.;2WB9_A:GLY.51-.;2WB9_A:ARG.52-.;2WB9_A:VAL.53-.;2WB9_A:PRO.54-.;2WB9_A:LEU.55-.;2WB9_A:TYR.68-.;2WB9_A:GLN.69-B;2WB9_A:GLU.70-.;2WB9_A:SER.71-.;2WB9_A:MET.72-.;2WB9_A:ALA.73-.;2WB9_A:ILE.74-.;2WB9_A:GLU.103-.;2WB9_A:TYR.106-.;2WB9_A:ARG.107-B;2WB9_A:TYR.110-.;2WB9_B:ARG.97-.;2WB9_B:ILE.99-.;2WB9_B:GLY.100-.;2WB9_B:GLU.101-.;2WB9_B:CYS.102-.;2WB9_B:GLU.103-.;2WB9_B:ASP.104-.;2WB9_B:LEU.105-.;2WB9_B:ASN.131-.;2WB9_B:THR.134-.;2WB9_B:LEU.135-.;2WB9_B:LEU.138-.;2WB9_D:CYS..-. 31.0 0.0 4.0 0.0 0.0 False False C . 2.0 20.0 20.0 3.0 False 12.34;11.29;11.68;15.01;11.26;12.42;13.89;20.34;24.31;11.49;16.16;13.92;14.35;16.55;31.97;18.22;15.06;24.8;21.16;23.15 12.34000015258789;11.289999961853027;11.680000305175781;15.010000228881836;11.260000228881836;12.420000076293945;13.890000343322754;20.34000015258789;24.309999465942383;11.489999771118164;12.670000076293945;13.920000076293945;14.350000381469727;12.75;23.760000228881836;18.220001220703125;15.0600004196167;24.799999237060547;21.15999984741211;23.149999618530273 13.15000057220459;13.469999313354492;13.320000648498535;13.469999313354492;12.900000095367432;14.150000095367432;14.520000457763672;15.010000228881836;15.949999809265137;15.035000324249268;16.079999923706055;16.34000015258789;15.850000381469727;15.8100004196167;16.790000915527344;16.945000648498535;17.829999923706055;17.324999809265137;17.854999542236328;18.220001220703125 True 20.0 20.0 0.0 0.2362332344055175 1.4561634063720703 1.59 0.2224 0.1752 14.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.01 5.48 4223.0 2.0140226518646123 22.92505520579212 18.835000038146973 1.59 1.59 4.40 2WB9 True 0.0471999999999999 False True 2WB9_GSH_C 2wb9 2009-02-23 monomeric X-RAY DIFFRACTION TRANSFERASE 1.59 2wb9__1__1.A__1.C_1.D 2wb9 1 holo 27 17 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.C;1.D A;A 2;3 2wb9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -10.69915;14.631499999999999;22.2998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 16 14 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_70_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_1_type:hydrogen_bonds__donortype:Nox__acceptortype:O2__protisdon:True__sidechain:False 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.D;1.K A;A 3;5 1.A_70_68;1.A_45_43;1.A_72_70;1.A_52_50;1.A_16_14;1.A_41_39;1.A_53_51;1.A_71_69 1.A_10_8;1.A_11_9;1.A_13_11;1.A_16_14;1.A_41_39;1.A_45_43;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_107_105;1.A_110_108 5.0 2.14 18.0 1.82 23.0 ['O11,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'CB2,SG2'] ['7201', '10000', '1901', '10000', '136'] ['1.22', '1.23', '1.34', '1.23', '1.81'] ['0.03', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.01'] ['2.51', '6.03', '-2.54', '3.33', '-2.13'] ['1.29', '1.35', '1.28', '1.30', '1.77'] ['CG1,CB1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O31,C3,CA3', 'O32,C3,O31'] ['29', '2669', '471', '34', '34', '303', '9832'] ['113.84', '122.02', '115.83', '111.28', '114.19', '122.68', '123.30'] ['2.33', '1.83', '1.73', '1.43', '1.12', '4.04', '2.49'] ['2.17', '0.02', '1.28', '3.26', '0.30', '0.24', '0.02'] ['-2.69', '-2.31', '3.74', '-3.96', '-3.03', '-2.12', '2.03'] ['107.57', '117.79', '122.31', '105.63', '110.79', '114.11', '128.37'] ['SG2', 'SG2', 'SG2', 'SG2', 'HSG', 'HSG', 'HSG', 'HB22', 'CB2'] ['1.24', '2.15', '2.61', '2.80', '1.60', '1.91', '2.17', '2.31', '2.83'] ['1.73', '1.35', '0.97', '0.69', '1.06', '0.68', '0.57', '0.70', '0.66'] ['0', '1', '4', '6', '3', '7', '9', '5', '8'] yes 0.0 9.0 1.D A 3.0 Some GSH -359927 72 2WB9__H__GSH__A 0.949 0.075 17.65 1.0 23.0 1.0 B 300.0 H 2.0 . A True 0.07;0.104;0.063;0.077;0.07;0.065;0.069;0.123;0.102;0.09;0.077;0.072;0.086;0.105;0.083;0.091;0.053;0.06;0.079;0.089;0.089;0.089;0.072;0.055;0.075;0.079;0.034;0.054;0.092;0.12;0.094;0.098;0.057;0.067;0.054;0.082;0.076;0.079;0.086;0.064;0.087;0.143;0.087 -0.638;0.494;-0.391;-0.633;-0.123;-0.819;-0.501;1.027;0.184;0.15;-0.358;-0.509;0.279;0.751;0.054;0.308;-0.603;-0.811;-0.081;0.019;0.244;-0.015;-0.209;-0.689;-0.757;-0.298;-1.004;-0.581;-0.258;1.021;0.172;0.274;-0.726;-0.665;-0.989;-0.12;-0.295;-0.081;-0.076;-0.834;0.197;0.625;0.197 0.972;0.931;0.976;0.973;0.974;0.975;0.972;0.888;0.946;0.936;0.954;0.962;0.961;0.97;0.984;0.942;0.989;0.971;0.984;0.925;0.934;0.955;0.939;0.96;0.961;0.932;0.986;0.969;0.945;0.924;0.948;0.976;0.964;0.967;0.973;0.947;0.967;0.962;0.978;0.959;0.923;0.947;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7142857142857143;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0 9.59;9.48;10.2;13.34;11.31;11.43;12.34;13.8;19.57;20.55;20.95;10.75;10.65;10.21;11.83;12.35;13.08;13.33;15.03;9.85;12.02;10.94;14.65;10.34;8.99;9.86;12.11;11.72;13.38;16.27;13.41;14.65;11.52;10.63;11.44;12.85;13.94;16.06;9.35;11.9;12.41;11.84;13.01;12.06;15.35;16.45;13.47;12.11;11.78;10.6;14.39;10.72;16.33;15.95;16.4;9.16;9.24;9.79;13.94;16.23;26.16;20.44;17.69;21.87;20.79;18.03;18.62;22.86;36.08;34.24;33.03;14.79;19.15;20.48;19.75;22.84;38.62;18.63;15.51;15.46;16.02;17.06;13.76;18.8;19.91;18.93;17.83;15.76;16.6;17.53;21.38;34.72;24.99;24.63;9.66;9.88;10.07;12.23;12.75;9.78;14.49;11.62;14.11;12.05;12.72;14.73;15.92;16.09;10.88;11.32;13.72;12.48;10.65;9.63;13.44;15.07;14.63;16.14;10.8;15.03;11.38;16.75;14.42;14.07;12.64;17.08;15.81;15.52;12.96;15.81;17.42;11.66;14.7;13.41;15.45;17.74;20.33;31.88;29.9;36.33;34.19;37.85;13.16;15.22;13.78;13.9;13.54;13.47;12.78;13.78;13.93;10.92;15.85;13.52;19.67;17.26;16.02;10.22;10.96;11.7;12.44;11.11;10.5;13.12;12.3;14.31;13.85;12.37;12.49;14.28;11.79;14.27;16.12;14.9;14.33;12.26;11.61;14.91;9.53;16.12;14.9;19.36;17.93;19.01;19.38;20.31;26.42;28.13;33.75;18.64;15.07;15.71;18.45;16.35;19.77;19.1;14.37;17.66;15.43;16.58;13.3;13.36;16.66;19.15;22.84;20.28;21.9;21.66;19.46;21.56;16.34;18.55;17.45;23.68;17.31;19.39;27.09;28.48;25.14;16.51;16.93;20.56;22.27;19.83;22.72;21.61;23.21;18.54;25.12;21.2;20.69;17.57;15.29;17.25;17.77;14.21;14.25;16.13;14.85;17.61;21.07;32.77;33.11;35.6;32.62;37.81;11.59;14.04;11.89;14.8;12.59;11.27;12.41;11.16;9.72;14.47;12.97;10.76;21.19;13.44;11.28;11.59;11.86;12.74;14.49;16.12;15.63;13.31;12.93;9.63;15.37;12.34;12.65;11.56;13.6;15.79;16.58;17.28;22.35;22.88;13.94;13.47;12.71;11.7;13.48;18.72;24.77;27.03;27.92;10.87;9.64;9.86;9.37;11.74;13.23;17.26;13.89;15.12;11.39;11.76;8.67;11.25;9.95;11.67;9.54;12.19;12.3;12.48;12.4;14.16;20.2;21.49;12.27;12.19;12.83;12.85;12.8;9.7;9.45;12.14;11.79;12.05;14.61;16.37;14.54;11.06;12.92;11.62;12.18;13.49;12.34;17.96;17.35;16.57;11.16;13.33;12.06;12.82;12.85;13.46;17.19;12.12;16.36;12.57;17.48;18.62;10.95;12.42;14.15;13.88;15.72;9.92;23.02;35.44;37.72;34.9;18.64;11.87;14.24;15.09;15.33;13.72;15.79;19.15;34.62;26.3;37.39;35.7;45.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 12;9;5;10;7;10;9;9;9;8;9;9;15;13;12;12;5;12;6;9;12;9;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13 11;8;4;9;6;9;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12 11;8;4;9;6;9;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WB9_A:ARG.97-.;2WB9_A:ILE.99-.;2WB9_A:GLY.100-.;2WB9_A:GLU.101-.;2WB9_A:CYS.102-.;2WB9_A:GLU.103-.;2WB9_A:ASP.104-.;2WB9_A:LEU.105-.;2WB9_A:ASN.131-.;2WB9_A:THR.134-A;2WB9_A:LEU.135-.;2WB9_A:LEU.138-.;2WB9_B:TRP.9-.;2WB9_B:TYR.10-.;2WB9_B:PHE.11-.;2WB9_B:PHE.13-.;2WB9_B:GLY.15-.;2WB9_B:ARG.16-.;2WB9_B:ALA.17-.;2WB9_B:ILE.20-.;2WB9_B:PHE.36-.;2WB9_B:MET.38-A;2WB9_B:TRP.41-.;2WB9_B:PRO.42-.;2WB9_B:LYS.45-.;2WB9_B:LEU.48-.;2WB9_B:GLY.50-.;2WB9_B:GLY.51-.;2WB9_B:ARG.52-.;2WB9_B:VAL.53-.;2WB9_B:PRO.54-.;2WB9_B:LEU.55-.;2WB9_B:TYR.68-.;2WB9_B:GLN.69-.;2WB9_B:GLU.70-.;2WB9_B:SER.71-.;2WB9_B:MET.72-.;2WB9_B:ALA.73-.;2WB9_B:ILE.74-.;2WB9_B:GLU.103-.;2WB9_B:TYR.106-.;2WB9_B:ARG.107-A;2WB9_B:TYR.110-. 17.0 0.0 3.0 0.0 0.0 False False H . 2.0 20.0 20.0 3.0 False 14.34;13.04;13.9;13.28;13.29;10.74;12.27;21.82;20.39;13.61;13.85;16.38;13.55;13.06;23.67;17.56;22.63;30.52;23.79;25.01 14.34000015258789;13.039999961853027;13.899999618530273;13.279999732971191;13.289999961853027;10.739999771118164;12.269999504089355;21.81999969482422;20.389999389648438;13.610000610351562;13.850000381469727;16.3799991607666;13.550000190734863;13.0600004196167;23.670000076293945;17.559999465942383;22.630001068115234;30.520000457763672;23.790000915527344;25.010000228881836 13.700000286102295;13.850000381469727;13.78499984741211;13.550000190734863;13.890000343322754;14.34000015258789;14.725000381469727;15.120000839233398;16.354999542236328;15.474999904632568;15.975000381469727;16.130001068115234;16.125000953674316;15.324999809265137;16.135001182556152;17.27999973297119;17.559999465942383;18.59000015258789;19.389999389648438;20.389999389648438 False 20.0 20.0 0.0 0.2184438705444336 1.4561634063720703 1.59 0.2224 0.1752 14.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.01 5.48 4223.0 2.0140226518646123 22.92505520579212 18.835000038146973 1.59 1.59 4.40 2WB9 True 0.0471999999999999 False True 2WB9_GSH_H 2wb9 2009-02-23 monomeric X-RAY DIFFRACTION TRANSFERASE 1.59 2wb9__2__1.B__1.H 2wb9 2 artifact 15 11 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.H B 2 2wb9__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -12.840749999999996;10.363900000000001;46.36075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 15 11 1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.L B 5 1.B_70_68;1.B_45_43;1.B_72_70;1.B_16_14;1.B_52_50;1.B_53_51;1.B_71_69 1.B_10_8;1.B_11_9;1.B_16_14;1.B_41_39;1.B_45_43;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_69_67;1.B_70_68;1.B_71_69;1.B_72_70;1.B_107_105;1.B_110_108 5.0 1.73 18.0 2.22 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['102.54', '40.63'] ['16.99', '34.32'] ['0.48', '8.17'] ['2.56', '4.31'] ['-169.66', '78.32'] ['OE1,CD1', 'O2,C2', 'CB2,SG2', 'O31,C3'] ['10000', '10000', '136', '9832'] ['1.23', '1.23', '1.81', '1.22'] ['0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00'] ['3.26', '4.13', '-2.25', '2.06'] ['1.29', '1.31', '1.76', '1.29'] ['O11,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'C3,CA3,N3'] ['639', '2669', '471', '1899', '34', '85', '241'] ['122.14', '122.02', '115.83', '122.95', '111.28', '109.76', '113.06'] ['3.53', '1.83', '1.73', '1.69', '1.43', '2.06', '3.08'] ['0.02', '0.02', '2.07', '0.02', '7.25', '0.97', '0.65'] ['-2.26', '-2.04', '4.19', '-2.60', '-6.76', '-2.84', '2.20'] ['114.17', '118.29', '123.10', '118.57', '101.64', '103.90', '119.85'] Pass GSH -359928 73 2WB9__H__GSH__B 0.949 0.075 17.65 1.0 23.0 1.0 B 300.0 H 2.0 . B False 0.07;0.104;0.063;0.077;0.07;0.065;0.069;0.123;0.102;0.09;0.077;0.072;0.086;0.105;0.083;0.091;0.053;0.06;0.079;0.089;0.089;0.089;0.072;0.055;0.075;0.079;0.034;0.054;0.092;0.12;0.094;0.098;0.057;0.067;0.054;0.082;0.076;0.079;0.086;0.064;0.087;0.143;0.087 -0.638;0.494;-0.391;-0.633;-0.123;-0.819;-0.501;1.027;0.184;0.15;-0.358;-0.509;0.279;0.751;0.054;0.308;-0.603;-0.811;-0.081;0.019;0.244;-0.015;-0.209;-0.689;-0.757;-0.298;-1.004;-0.581;-0.258;1.021;0.172;0.274;-0.726;-0.665;-0.989;-0.12;-0.295;-0.081;-0.076;-0.834;0.197;0.625;0.197 0.972;0.931;0.976;0.973;0.974;0.975;0.972;0.888;0.946;0.936;0.954;0.962;0.961;0.97;0.984;0.942;0.989;0.971;0.984;0.925;0.934;0.955;0.939;0.96;0.961;0.932;0.986;0.969;0.945;0.924;0.948;0.976;0.964;0.967;0.973;0.947;0.967;0.962;0.978;0.959;0.923;0.947;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7142857142857143;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0 9.59;9.48;10.2;13.34;11.31;11.43;12.34;13.8;19.57;20.55;20.95;10.75;10.65;10.21;11.83;12.35;13.08;13.33;15.03;9.85;12.02;10.94;14.65;10.34;8.99;9.86;12.11;11.72;13.38;16.27;13.41;14.65;11.52;10.63;11.44;12.85;13.94;16.06;9.35;11.9;12.41;11.84;13.01;12.06;15.35;16.45;13.47;12.11;11.78;10.6;14.39;10.72;16.33;15.95;16.4;9.16;9.24;9.79;13.94;16.23;26.16;20.44;17.69;21.87;20.79;18.03;18.62;22.86;36.08;34.24;33.03;14.79;16.86;20.48;19.75;16.74;18.13;13.67;15.51;15.46;16.02;17.06;13.76;18.8;19.91;18.93;17.83;15.76;16.6;17.53;21.38;34.72;24.99;24.63;9.66;9.88;10.07;12.23;12.75;9.78;14.49;11.62;14.11;12.05;12.72;14.73;15.92;16.09;10.88;11.32;13.72;12.48;10.65;9.63;13.44;15.07;14.63;16.14;10.8;15.03;11.38;16.75;14.42;14.07;12.64;17.08;15.81;15.52;12.96;15.81;17.42;11.66;14.7;13.41;15.45;17.74;20.33;31.88;29.9;36.33;34.19;37.85;13.16;15.22;13.78;13.9;13.54;13.47;12.78;13.78;13.93;10.92;15.85;13.52;19.67;17.26;16.02;10.22;10.96;11.7;12.44;11.11;10.5;13.12;12.3;14.31;13.85;12.37;12.49;14.28;11.79;14.27;16.12;14.9;14.33;12.26;11.61;14.91;9.53;16.12;14.9;19.36;18.69;19.01;19.38;22.25;26.92;33.26;26.35;18.64;15.07;15.71;18.45;16.35;19.77;19.1;14.37;17.66;15.43;16.58;13.3;13.36;16.66;19.15;22.84;20.28;21.9;21.66;19.46;21.56;16.34;18.55;17.45;23.68;17.31;19.39;27.09;28.48;25.14;16.51;16.93;20.56;22.27;19.83;22.72;21.61;23.21;18.54;25.12;21.2;20.69;17.57;15.29;17.25;17.77;14.21;14.25;16.13;14.85;17.61;21.07;32.77;33.11;35.6;32.62;37.81;11.59;14.04;11.89;14.8;12.59;11.27;12.41;11.16;9.72;14.47;12.97;10.76;21.19;13.44;11.28;11.59;11.86;12.74;14.49;16.12;15.63;13.31;12.93;9.63;15.37;12.34;12.65;11.56;13.6;15.79;16.58;17.28;22.35;22.88;13.94;13.47;12.71;11.7;13.48;18.72;24.77;27.03;27.92;10.87;9.64;9.86;9.37;11.74;13.23;17.26;13.89;15.12;11.39;11.76;8.67;11.25;9.95;11.67;9.54;12.19;12.3;12.48;12.4;14.16;20.2;21.49;12.27;12.19;12.83;12.85;12.8;9.7;9.45;12.14;11.79;12.05;14.61;16.37;14.54;11.06;12.92;11.62;12.18;13.49;12.34;17.96;17.35;16.57;11.16;13.33;12.06;12.82;12.85;13.46;17.19;12.12;16.36;12.57;17.48;18.62;10.95;13.0;14.15;13.88;16.09;17.3;31.93;40.58;43.09;51.25;38.36;11.87;14.24;15.09;15.33;13.72;15.79;19.15;34.62;26.3;37.39;35.7;45.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 12;9;5;10;7;10;9;9;9;8;9;9;15;13;12;12;5;12;6;9;12;9;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13 11;8;4;9;6;9;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12 11;8;4;9;6;9;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True 2WB9_A:ARG.97-.;2WB9_A:ILE.99-.;2WB9_A:GLY.100-.;2WB9_A:GLU.101-.;2WB9_A:CYS.102-.;2WB9_A:GLU.103-.;2WB9_A:ASP.104-.;2WB9_A:LEU.105-.;2WB9_A:ASN.131-.;2WB9_A:THR.134-B;2WB9_A:LEU.135-.;2WB9_A:LEU.138-.;2WB9_B:TRP.9-.;2WB9_B:TYR.10-.;2WB9_B:PHE.11-.;2WB9_B:PHE.13-.;2WB9_B:GLY.15-.;2WB9_B:ARG.16-.;2WB9_B:ALA.17-.;2WB9_B:ILE.20-.;2WB9_B:PHE.36-.;2WB9_B:MET.38-B;2WB9_B:TRP.41-.;2WB9_B:PRO.42-.;2WB9_B:LYS.45-.;2WB9_B:LEU.48-.;2WB9_B:GLY.50-.;2WB9_B:GLY.51-.;2WB9_B:ARG.52-.;2WB9_B:VAL.53-.;2WB9_B:PRO.54-.;2WB9_B:LEU.55-.;2WB9_B:TYR.68-.;2WB9_B:GLN.69-.;2WB9_B:GLU.70-.;2WB9_B:SER.71-.;2WB9_B:MET.72-.;2WB9_B:ALA.73-.;2WB9_B:ILE.74-.;2WB9_B:GLU.103-.;2WB9_B:TYR.106-.;2WB9_B:ARG.107-B;2WB9_B:TYR.110-. 17.0 0.0 3.0 0.0 0.0 False False H . 2.0 20.0 20.0 3.0 False 14.34;13.04;13.9;13.28;13.29;10.74;12.27;21.82;20.39;13.61;12.33;16.38;13.55;20.4;26.31;17.56;22.63;30.52;23.79;25.01 14.34000015258789;13.039999961853027;13.899999618530273;13.279999732971191;13.289999961853027;10.739999771118164;12.269999504089355;21.81999969482422;20.389999389648438;13.610000610351562;13.850000381469727;16.3799991607666;13.550000190734863;13.0600004196167;23.670000076293945;17.559999465942383;22.630001068115234;30.520000457763672;23.790000915527344;25.010000228881836 13.700000286102295;13.850000381469727;13.78499984741211;13.550000190734863;13.890000343322754;14.34000015258789;14.725000381469727;15.120000839233398;16.354999542236328;15.474999904632568;15.975000381469727;16.130001068115234;16.125000953674316;15.324999809265137;16.135001182556152;17.27999973297119;17.559999465942383;18.59000015258789;19.389999389648438;20.389999389648438 False 20.0 20.0 0.0 0.2085916996002197 1.4561634063720703 1.59 0.2224 0.1752 14.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.01 5.48 4223.0 2.0140226518646123 22.92505520579212 18.835000038146973 1.59 1.59 4.40 2WB9 True 0.0471999999999999 False True 2WB9_GSH_H 2wb9 2009-02-23 monomeric X-RAY DIFFRACTION TRANSFERASE 1.59 2wb9__2__1.B__1.H 2wb9 2 artifact 15 11 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.H B 2 2wb9__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -12.840749999999996;10.363900000000001;46.36075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 15 11 1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,UniProt__Q06A71 1.L B 5 1.B_70_68;1.B_45_43;1.B_72_70;1.B_16_14;1.B_52_50;1.B_53_51;1.B_71_69 1.B_10_8;1.B_11_9;1.B_16_14;1.B_41_39;1.B_45_43;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_69_67;1.B_70_68;1.B_71_69;1.B_72_70;1.B_107_105;1.B_110_108 5.0 1.73 18.0 1.9 23.0 ['OE1,CD1', 'CB2,CA2', 'O2,C2', 'O31,C3'] ['10000', '34', '10000', '9832'] ['1.23', '1.53', '1.23', '1.22'] ['0.02', '0.01', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['3.26', '2.78', '4.13', '2.06'] ['1.29', '1.56', '1.31', '1.29'] ['O11,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'C3,CA3,N3'] ['639', '2669', '471', '1899', '34', '241'] ['122.14', '122.02', '115.83', '122.95', '111.28', '113.06'] ['3.53', '1.83', '1.73', '1.69', '1.43', '3.08'] ['0.02', '0.02', '2.07', '0.02', '3.88', '0.65'] ['-2.26', '-2.04', '4.19', '-2.60', '-4.40', '2.20'] ['114.17', '118.29', '123.10', '118.57', '105.01', '119.85'] Pass GSH -367658 196 3CRT__B__GSH 0.915 0.14 14.19 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.09;0.08;0.107;0.091;0.11;0.164;0.168;0.179;0.109;0.297;0.191;0.179;0.086;0.076;0.104;0.082;0.11;0.096;0.213;0.121;0.131;0.118;0.096;0.114;0.167;0.129;0.261;0.099;0.121;0.164 -0.296;-0.494;-0.114;-0.802;0.141;1.159;1.329;1.373;0.233;2.56;0.654;1.715;-0.443;-0.549;-0.177;-0.676;0.088;-0.158;2.104;-0.116;0.392;0.184;-0.122;0.046;1.47;0.357;3.626;-0.458;0.338;0.551 0.953;0.962;0.941;0.958;0.962;0.948;0.961;0.914;0.934;0.826;0.853;0.907;0.959;0.965;0.932;0.969;0.951;0.946;0.84;0.941;0.956;0.972;0.96;0.957;0.93;0.924;0.679;0.95;0.935;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.7;7.36;7.75;6.56;8.59;8.59;5.69;5.9;9.8;5.67;8.82;7.62;9.13;9.77;9.42;7.56;8.19;4.34;10.74;6.37;10.71;10.25;9.83;12.9;12.15;12.21;7.93;8.83;9.41;7.99;8.22;10.8;7.36;17.24;6.24;8.46;11.25;8.07;9.17;10.01;9.27;12.97;7.66;13.63;6.23;7.96;8.4;5.87;9.71;9.71;9.39;6.89;10.22;11.34;15.08;7.57;8.74;8.61;10.04;9.85;10.27;15.32;21.66;21.42;23.28;21.03;19.42;21.56;24.47;28.79;15.36;13.76;13.52;16.53;13.77;18.94;9.53;12.23;12.15;10.69;27.98;27.89;25.7;24.58;33.56;43.8;52.11;57.61;60.38;63.51;60.33;19.89;20.42;20.58;14.8;18.07;20.64;25.24;20.84;27.33;18.81;21.54;25.9;20.47;24.16;21.4;21.25;21.55;21.36;25.61;21.85;15.03;13.87;13.98;9.03;10.05;15.93;12.11;11.49;17.48;16.12;12.68;15.44;11.13;9.98;12.79;12.51;18.61;13.92;11.59;9.61;11.6;9.99;14.53;15.8;16.91;9.01;7.8;12.02;7.57;8.99;12.5;14.21;15.01;7.94;8.77;9.44;11.58;9.56;11.26;8.84;9.36;5.71;8.19;8.27;9.44;7.52;11.78;8.78;10.32;6.85;9.64;6.36;9.19;13.33;15.16;26.56;37.8;15.71;8.0;6.0;20.13;11.36;9.98;6.0;11.45;12.71;9.23;11.79;4.94;8.39;9.23;9.52;11.89;7.01;10.9;6.11;8.1;9.9;11.29;16.38;27.31;16.29;35.11;5.24;8.49;10.94;9.75;6.88;8.05;8.21;7.73;4.9;8.62;5.62;9.94;6.69;9.85;12.75;11.02;10.9;19.43;27.03;30.31;31.99;28.1;35.55;28.2;33.01;13.61;14.48;14.17;14.43;13.68;22.96;28.2;27.14;27.4;28.96;28.12;30.0;31.76;32.54;27.92;31.36;30.64;25.61;12.04;13.27;13.91;15.12;13.56;15.51;19.14;19.4;19.99;14.29;12.54;17.95;19.1;14.74;22.01;19.97;21.19;25.93;34.02;37.35;39.35;36.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CRT_A:TYR.7-.;3CRT_A:TRP.8-.;3CRT_A:ILE.10-.;3CRT_A:LYS.11-.;3CRT_A:GLY.12-.;3CRT_A:LEU.13-.;3CRT_A:VAL.14-.;3CRT_A:GLY.38-.;3CRT_A:TRP.41-.;3CRT_A:ARG.42-.;3CRT_A:LYS.45-.;3CRT_A:PHE.46-.;3CRT_A:PHE.52-.;3CRT_A:PRO.53-.;3CRT_A:ASN.54-.;3CRT_A:LEU.55-.;3CRT_A:PRO.56-.;3CRT_A:TYR.57-.;3CRT_A:THR.66-.;3CRT_A:GLN.67-.;3CRT_A:SER.68-.;3CRT_A:MET.69-.;3CRT_A:ALA.70-.;3CRT_A:ILE.71-.;3CRT_A:TYR.104-.;3CRT_A:SER.107-.;3CRT_A:TYR.111-.;3CRT_A:GLN.204-.;3CRT_A:GLY.205-.;3CRT_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.25;6.79;10.04;8.55;9.24;6.9;15.77;23.19;14.45;14.67;12.9;16.06;10.42;16.39;23.79;10.65;14.78;18.97;19.1;21.93 9.25;6.789999961853027;10.039999961853027;8.550000190734863;9.239999771118164;6.900000095367432;15.769999504089355;23.190000534057617;14.449999809265137;14.670000076293945;12.899999618530273;16.059999465942383;10.420000076293945;16.389999389648438;23.790000915527344;10.65000057220459;14.779999732971191;18.969999313354492;19.100000381469727;21.93000030517578 11.914999961853027;11.600000381469727;11.300000190734863;9.984999656677246;11.399999618530273;11.514999866485596;11.40500020980835;11.260000228881836;11.695000171661377;10.739999771118164;11.260000228881836;11.260000228881836;12.229999542236328;10.710000038146973;10.800000190734863;12.229999542236328;12.899999618530273;14.329999923706055;15.604999542236328;14.210000038146973 False 20.0 20.0 0.0 0.1273677349090576 0.1351220607757568 1.9 0.2570 0.227 28.16 0.94 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.25 7.01 1938.0 2.6399131517657324 18.37075856607888 15.020000457763672 1.9 1.8 3CRT True 0.03 False True 3CRT_GSH_B 3crt 2008-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 3crt__1__1.A_2.A__1.B 3crt 1 artifact 21 14 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B A 2 3crt__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 23.183000000000003;33.2893;8.966800000000003 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 14 1.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.C;1.C A;A 3;3 1.A_45_44;1.A_104_103;1.A_54_53;1.A_67_66;1.A_55_54;1.A_68_67;1.A_69_68;1.A_13_12;1.A_8_7;2.A_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_104_103;1.A_111_110;2.A_97_96;2.A_98_97;2.A_101_100;2.A_128_127 15.0 3.41 18.0 2.51 23.0 ['O2,C2,N3,CA3'] ['1624'] ['53.58'] ['4.82'] ['0.06'] ['0.12'] ['59.43'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.27', '-6.24', '10.06', '6.29'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '3515', '366', '1637', '655'] ['113.84', '113.04', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '2.10', '2.02', '2.15', '2.48'] ['0.32', '0.20', '0.10', '0.44', '0.37', '3.69'] ['2.89', '3.34', '-5.34', '-2.59', '-6.49', '-5.48'] ['120.58', '120.50', '109.22', '111.31', '109.05', '107.81'] ['O31'] ['2.17'] ['0.45'] ['79'] Pass GSH -367659 197 3CRT__B__GSH 0.915 0.14 14.19 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.09;0.08;0.107;0.091;0.11;0.164;0.168;0.179;0.109;0.297;0.191;0.179;0.086;0.076;0.104;0.082;0.11;0.096;0.213;0.121;0.131;0.118;0.096;0.114;0.167;0.129;0.261;0.099;0.121;0.164 -0.296;-0.494;-0.114;-0.802;0.141;1.159;1.329;1.373;0.233;2.56;0.654;1.715;-0.443;-0.549;-0.177;-0.676;0.088;-0.158;2.104;-0.116;0.392;0.184;-0.122;0.046;1.47;0.357;3.626;-0.458;0.338;0.551 0.953;0.962;0.941;0.958;0.962;0.948;0.961;0.914;0.934;0.826;0.853;0.907;0.959;0.965;0.932;0.969;0.951;0.946;0.84;0.941;0.956;0.972;0.96;0.957;0.93;0.924;0.679;0.95;0.935;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.7;7.36;7.75;6.56;8.59;8.59;5.69;5.9;9.8;5.67;8.82;7.62;9.13;9.77;9.42;7.56;8.19;4.34;10.74;6.37;10.71;10.25;9.83;12.9;12.15;12.21;7.93;8.83;9.41;7.99;8.22;10.8;7.36;17.24;6.24;8.46;11.25;8.07;9.17;10.01;9.27;12.97;7.66;13.63;6.23;7.96;8.4;5.87;9.71;9.71;9.39;6.89;10.22;11.34;15.08;7.57;8.74;8.61;10.04;9.85;10.27;15.32;21.66;21.42;23.28;21.03;19.42;21.56;24.47;28.79;15.36;13.76;13.52;16.53;13.77;18.94;9.53;12.23;12.15;10.69;27.98;27.89;25.7;24.58;33.56;43.8;52.11;57.61;60.38;63.51;60.33;19.89;20.42;20.58;14.8;18.07;20.64;25.24;20.84;27.33;18.81;21.54;25.9;20.47;24.16;21.4;21.25;21.55;21.36;25.61;21.85;15.03;13.87;13.98;9.03;10.05;15.93;12.11;11.49;17.48;16.12;12.68;15.44;11.13;9.98;12.79;12.51;18.61;13.92;11.59;9.61;11.6;9.99;14.53;15.8;16.91;9.01;7.8;12.02;7.57;8.99;12.5;14.21;15.01;7.94;8.77;9.44;11.58;9.56;11.26;8.84;9.36;5.71;8.19;8.27;9.44;7.52;11.78;8.78;10.32;6.85;9.64;6.36;9.19;13.33;15.16;26.56;37.8;15.71;8.0;6.0;20.13;11.36;9.98;6.0;11.45;12.71;9.23;11.79;4.94;8.39;9.23;9.52;11.89;7.01;10.9;6.11;8.1;9.9;11.29;16.38;27.31;16.29;35.11;5.24;8.49;10.94;9.75;6.88;8.05;8.21;7.73;4.9;8.62;5.62;9.94;6.69;9.85;12.75;11.02;10.9;19.43;27.03;30.31;31.99;28.1;35.55;28.2;33.01;13.61;14.48;14.17;14.43;13.68;22.96;28.2;27.14;27.4;28.96;28.12;30.0;31.76;32.54;27.92;31.36;30.64;25.61;12.04;13.27;13.91;15.12;13.56;15.51;19.14;19.4;19.99;14.29;12.54;17.95;19.1;14.74;22.01;19.97;21.19;25.93;34.02;37.35;39.35;36.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CRT_A:TYR.7-.;3CRT_A:TRP.8-.;3CRT_A:ILE.10-.;3CRT_A:LYS.11-.;3CRT_A:GLY.12-.;3CRT_A:LEU.13-.;3CRT_A:VAL.14-.;3CRT_A:GLY.38-.;3CRT_A:TRP.41-.;3CRT_A:ARG.42-.;3CRT_A:LYS.45-.;3CRT_A:PHE.46-.;3CRT_A:PHE.52-.;3CRT_A:PRO.53-.;3CRT_A:ASN.54-.;3CRT_A:LEU.55-.;3CRT_A:PRO.56-.;3CRT_A:TYR.57-.;3CRT_A:THR.66-.;3CRT_A:GLN.67-.;3CRT_A:SER.68-.;3CRT_A:MET.69-.;3CRT_A:ALA.70-.;3CRT_A:ILE.71-.;3CRT_A:TYR.104-.;3CRT_A:SER.107-.;3CRT_A:TYR.111-.;3CRT_A:GLN.204-.;3CRT_A:GLY.205-.;3CRT_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.25;6.79;10.04;8.55;9.24;6.9;15.77;23.19;14.45;14.67;12.9;16.06;10.42;16.39;23.79;10.65;14.78;18.97;19.1;21.93 9.25;6.789999961853027;10.039999961853027;8.550000190734863;9.239999771118164;6.900000095367432;15.769999504089355;23.190000534057617;14.449999809265137;14.670000076293945;12.899999618530273;16.059999465942383;10.420000076293945;16.389999389648438;23.790000915527344;10.65000057220459;14.779999732971191;18.969999313354492;19.100000381469727;21.93000030517578 11.914999961853027;11.600000381469727;11.300000190734863;9.984999656677246;11.399999618530273;11.514999866485596;11.40500020980835;11.260000228881836;11.695000171661377;10.739999771118164;11.260000228881836;11.260000228881836;12.229999542236328;10.710000038146973;10.800000190734863;12.229999542236328;12.899999618530273;14.329999923706055;15.604999542236328;14.210000038146973 False 20.0 20.0 0.0 0.1273677349090576 0.1351220607757568 1.9 0.2570 0.227 28.16 0.94 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.25 7.01 1938.0 2.6399131517657324 18.37075856607888 15.020000457763672 1.9 1.8 3CRT True 0.03 False True 3CRT_GSH_B 3crt 2008-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 3crt__1__1.A_2.A__2.B 3crt 1 artifact 21 14 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.B A 2 3crt__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 33.2893;23.183000000000003;-8.966800000000003 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 14 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;2.A_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_13_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.C;1.C A;A 3;3 2.A_104_103;2.A_13_12;2.A_8_7;2.A_45_44;2.A_55_54;2.A_69_68;2.A_68_67;2.A_54_53;2.A_67_66;1.A_101_100 1.A_97_96;1.A_98_97;1.A_101_100;1.A_128_127;2.A_7_6;2.A_8_7;2.A_10_9;2.A_13_12;2.A_41_40;2.A_42_41;2.A_45_44;2.A_53_52;2.A_54_53;2.A_55_54;2.A_56_55;2.A_66_65;2.A_67_66;2.A_68_67;2.A_69_68;2.A_104_103;2.A_111_110 15.0 3.41 18.0 2.51 23.0 ['O2,C2,N3,CA3'] ['1624'] ['53.58'] ['4.82'] ['0.06'] ['0.12'] ['59.43'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.27', '-6.24', '10.06', '6.29'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '3515', '366', '1637', '655'] ['113.84', '113.04', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '2.10', '2.02', '2.15', '2.48'] ['0.32', '0.20', '0.10', '0.44', '0.37', '3.69'] ['2.89', '3.34', '-5.34', '-2.59', '-6.49', '-5.48'] ['120.58', '120.50', '109.22', '111.31', '109.05', '107.81'] ['O31'] ['2.17'] ['0.45'] ['79'] Pass GSH -367666 204 3CRU__B__GSH 0.942 0.108 21.5 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.107;0.121;0.141;0.11;0.073;0.117;0.141;0.084;0.125;0.318;0.123;0.237;0.113;0.109;0.15;0.115;0.101;0.126;0.161;0.111;0.113;0.088;0.097;0.183;0.174;0.084;0.134;0.123;0.107;0.113;0.158 -0.508;-0.164;-0.08;-0.895;-0.903;-0.532;0.023;-0.725;-0.082;2.233;-0.721;1.9;-0.44;-0.368;0.113;-0.569;-0.504;-0.137;0.475;-0.668;-0.36;-0.878;-0.596;0.703;0.801;-0.84;0.02;-0.422;-0.725;-0.257;0.012 0.943;0.925;0.918;0.98;0.962;0.939;0.965;0.896;0.916;0.802;0.915;0.856;0.96;0.943;0.92;0.938;0.979;0.96;0.894;0.959;0.951;0.982;0.96;0.922;0.943;0.965;0.917;0.943;0.96;0.948;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.39;10.23;15.87;16.27;7.84;13.51;15.37;12.85;10.87;9.51;17.74;12.18;15.62;18.28;14.19;11.69;15.05;19.91;23.23;21.33;20.81;22.47;20.2;20.33;31.85;27.96;20.41;19.73;21.75;19.68;19.76;17.21;12.11;27.77;19.11;14.93;12.54;12.2;10.36;13.64;7.71;11.16;8.07;17.08;10.97;14.54;13.46;14.83;15.02;17.41;17.22;16.51;10.79;6.37;4.78;10.42;15.58;13.61;9.53;15.81;15.05;20.08;28.4;30.17;29.3;25.8;27.76;30.35;38.47;36.91;24.97;19.62;15.32;21.61;18.54;16.78;14.67;15.79;19.05;9.88;41.98;45.76;42.58;42.43;53.83;64.34;72.37;79.37;80.33;80.6;79.97;28.81;27.18;31.84;31.28;21.21;11.66;16.92;13.26;29.64;32.22;32.58;35.5;32.25;35.95;36.64;37.11;39.32;37.81;40.73;39.86;25.39;20.58;19.74;12.1;19.84;24.34;27.39;15.58;20.88;13.2;11.28;23.62;22.65;21.8;22.58;23.73;19.24;16.73;19.39;18.67;20.59;23.79;19.25;19.22;25.82;14.09;19.6;18.76;17.12;15.67;16.99;18.22;8.06;16.22;10.46;12.07;13.39;14.38;12.09;10.33;7.67;16.48;18.57;20.59;21.21;17.41;16.49;10.25;12.87;5.11;10.01;14.8;13.16;20.85;21.32;25.52;34.29;9.17;6.36;15.62;19.72;16.65;12.79;11.04;17.41;17.53;19.28;16.44;13.83;8.89;14.09;15.22;14.21;10.87;21.54;15.93;12.62;15.36;10.18;11.21;15.39;16.66;33.27;11.16;11.65;14.21;15.77;7.73;12.38;11.28;15.45;18.5;14.02;5.44;3.73;9.55;15.24;16.54;13.92;12.25;24.05;28.54;35.65;32.65;37.07;32.37;39.3;40.51;16.46;21.5;20.32;24.19;23.74;29.67;27.92;34.4;31.81;32.59;31.46;34.26;33.25;32.74;28.96;33.54;33.58;27.47;16.73;17.57;19.47;23.82;11.2;24.45;8.65;17.53;17.09;14.41;16.91;18.22;8.63;8.84;13.24;17.93;20.08;11.9;14.52;20.97;21.11;30.95;30.9;31.28;39.04;31.46;39.49;41.28;42.76;38.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;9;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;8;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;8;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CRU_A:TYR.7-.;3CRU_A:TRP.8-.;3CRU_A:ILE.10-.;3CRU_A:LYS.11-.;3CRU_A:GLY.12-.;3CRU_A:LEU.13-.;3CRU_A:VAL.14-.;3CRU_A:GLY.38-.;3CRU_A:TRP.41-.;3CRU_A:ARG.42-.;3CRU_A:LYS.45-.;3CRU_A:PHE.46-.;3CRU_A:PHE.52-.;3CRU_A:PRO.53-.;3CRU_A:ASN.54-.;3CRU_A:LEU.55-.;3CRU_A:PRO.56-.;3CRU_A:TYR.57-.;3CRU_A:THR.66-.;3CRU_A:GLN.67-.;3CRU_A:SER.68-.;3CRU_A:MET.69-.;3CRU_A:ALA.70-.;3CRU_A:ILE.71-.;3CRU_A:TYR.104-.;3CRU_A:SER.107-.;3CRU_A:TYR.111-.;3CRU_A:LEU.203-.;3CRU_A:GLN.204-.;3CRU_A:GLY.205-.;3CRU_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 16.45;21.93;23.92;21.4;19.45;19.74;25.64;26.94;20.35;25.11;21.19;21.0;18.86;16.53;25.54;12.96;18.83;22.1;24.89;27.11 16.44999885559082;21.93000030517578;23.920000076293945;21.399999618530273;19.44999885559082;19.740001678466797;25.64000129699707;26.940000534057617;20.349998474121094;25.110000610351562;21.190000534057617;21.0;18.85999870300293;16.530000686645508;25.540000915527344;12.960000038146973;18.829999923706055;22.100000381469727;24.889999389648438;27.110000610351562 19.25;18.670000076293945;17.1200008392334;16.649999618530273;16.890000343322754;18.760000228881836;18.829999923706055;18.844999313354492;19.280000686645508;18.605000495910645;18.85999870300293;18.844999313354492;19.6200008392334;18.829999923706055;17.575000762939453;19.31999969482422;20.200000762939453;20.59000015258789;21.704999923706055;19.740001678466797 False 20.0 20.0 0.0 0.1408517360687255 0.1478848457336425 2.3 0.2910 0.221 19.71 1.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.48 3.74 1870.0 2.532925243098928 25.71960971457436 22.135001182556152 2.3 2.3 6.2 3CRU True 0.0699999999999999 False False 3CRU_GSH_B 3cru 2008-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 9.5 2.3 3cru__1__1.A_2.A__1.B 3cru 1 artifact 20 11 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B A 2 3cru__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 23.8955;33.73979999999999;9.02065 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 11 1.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.C;1.C A;A 3;3 1.A_45_44;1.A_54_53;1.A_67_66;1.A_55_54;1.A_68_67;1.A_69_68;1.A_13_12;1.A_8_7;2.A_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_12_11;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_104_103;1.A_111_110;2.A_97_96;2.A_101_100 15.0 3.41 18.0 2.56 23.0 ['O2,C2,N3,CA3'] ['1624'] ['58.84'] ['4.59'] ['1.81'] ['0.12'] ['64.73'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.25', '-6.23', '10.09', '6.29'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '2669', '3515', '366', '1637', '655'] ['113.84', '113.04', '122.02', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '1.83', '2.10', '2.02', '2.15', '2.48'] ['1.81', '0.45', '0.00', '0.12', '0.48', '0.78', '3.84'] ['3.53', '3.05', '-2.02', '-5.23', '-2.64', '-6.68', '-5.53'] ['122.06', '119.85', '118.33', '109.45', '111.22', '108.65', '107.66'] Fail GSH -367667 205 3CRU__B__GSH 0.942 0.108 21.5 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.107;0.121;0.141;0.11;0.073;0.117;0.141;0.084;0.125;0.318;0.123;0.237;0.113;0.109;0.15;0.115;0.101;0.126;0.161;0.111;0.113;0.088;0.097;0.183;0.174;0.084;0.134;0.123;0.107;0.113;0.158 -0.508;-0.164;-0.08;-0.895;-0.903;-0.532;0.023;-0.725;-0.082;2.233;-0.721;1.9;-0.44;-0.368;0.113;-0.569;-0.504;-0.137;0.475;-0.668;-0.36;-0.878;-0.596;0.703;0.801;-0.84;0.02;-0.422;-0.725;-0.257;0.012 0.943;0.925;0.918;0.98;0.962;0.939;0.965;0.896;0.916;0.802;0.915;0.856;0.96;0.943;0.92;0.938;0.979;0.96;0.894;0.959;0.951;0.982;0.96;0.922;0.943;0.965;0.917;0.943;0.96;0.948;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.39;10.23;15.87;16.27;7.84;13.51;15.37;12.85;10.87;9.51;17.74;12.18;15.62;18.28;14.19;11.69;15.05;19.91;23.23;21.33;20.81;22.47;20.2;20.33;31.85;27.96;20.41;19.73;21.75;19.68;19.76;17.21;12.11;27.77;19.11;14.93;12.54;12.2;10.36;13.64;7.71;11.16;8.07;17.08;10.97;14.54;13.46;14.83;15.02;17.41;17.22;16.51;10.79;6.37;4.78;10.42;15.58;13.61;9.53;15.81;15.05;20.08;28.4;30.17;29.3;25.8;27.76;30.35;38.47;36.91;24.97;19.62;15.32;21.61;18.54;16.78;14.67;15.79;19.05;9.88;41.98;45.76;42.58;42.43;53.83;64.34;72.37;79.37;80.33;80.6;79.97;28.81;27.18;31.84;31.28;21.21;11.66;16.92;13.26;29.64;32.22;32.58;35.5;32.25;35.95;36.64;37.11;39.32;37.81;40.73;39.86;25.39;20.58;19.74;12.1;19.84;24.34;27.39;15.58;20.88;13.2;11.28;23.62;22.65;21.8;22.58;23.73;19.24;16.73;19.39;18.67;20.59;23.79;19.25;19.22;25.82;14.09;19.6;18.76;17.12;15.67;16.99;18.22;8.06;16.22;10.46;12.07;13.39;14.38;12.09;10.33;7.67;16.48;18.57;20.59;21.21;17.41;16.49;10.25;12.87;5.11;10.01;14.8;13.16;20.85;21.32;25.52;34.29;9.17;6.36;15.62;19.72;16.65;12.79;11.04;17.41;17.53;19.28;16.44;13.83;8.89;14.09;15.22;14.21;10.87;21.54;15.93;12.62;15.36;10.18;11.21;15.39;16.66;33.27;11.16;11.65;14.21;15.77;7.73;12.38;11.28;15.45;18.5;14.02;5.44;3.73;9.55;15.24;16.54;13.92;12.25;24.05;28.54;35.65;32.65;37.07;32.37;39.3;40.51;16.46;21.5;20.32;24.19;23.74;29.67;27.92;34.4;31.81;32.59;31.46;34.26;33.25;32.74;28.96;33.54;33.58;27.47;16.73;17.57;19.47;23.82;11.2;24.45;8.65;17.53;17.09;14.41;16.91;18.22;8.63;8.84;13.24;17.93;20.08;11.9;14.52;20.97;21.11;30.95;30.9;31.28;39.04;31.46;39.49;41.28;42.76;38.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;9;10;5;10 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;8;9;4;9 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;8;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CRU_A:TYR.7-.;3CRU_A:TRP.8-.;3CRU_A:ILE.10-.;3CRU_A:LYS.11-.;3CRU_A:GLY.12-.;3CRU_A:LEU.13-.;3CRU_A:VAL.14-.;3CRU_A:GLY.38-.;3CRU_A:TRP.41-.;3CRU_A:ARG.42-.;3CRU_A:LYS.45-.;3CRU_A:PHE.46-.;3CRU_A:PHE.52-.;3CRU_A:PRO.53-.;3CRU_A:ASN.54-.;3CRU_A:LEU.55-.;3CRU_A:PRO.56-.;3CRU_A:TYR.57-.;3CRU_A:THR.66-.;3CRU_A:GLN.67-.;3CRU_A:SER.68-.;3CRU_A:MET.69-.;3CRU_A:ALA.70-.;3CRU_A:ILE.71-.;3CRU_A:TYR.104-.;3CRU_A:SER.107-.;3CRU_A:TYR.111-.;3CRU_A:LEU.203-.;3CRU_A:GLN.204-.;3CRU_A:GLY.205-.;3CRU_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 16.45;21.93;23.92;21.4;19.45;19.74;25.64;26.94;20.35;25.11;21.19;21.0;18.86;16.53;25.54;12.96;18.83;22.1;24.89;27.11 16.44999885559082;21.93000030517578;23.920000076293945;21.399999618530273;19.44999885559082;19.740001678466797;25.64000129699707;26.940000534057617;20.349998474121094;25.110000610351562;21.190000534057617;21.0;18.85999870300293;16.530000686645508;25.540000915527344;12.960000038146973;18.829999923706055;22.100000381469727;24.889999389648438;27.110000610351562 19.25;18.670000076293945;17.1200008392334;16.649999618530273;16.890000343322754;18.760000228881836;18.829999923706055;18.844999313354492;19.280000686645508;18.605000495910645;18.85999870300293;18.844999313354492;19.6200008392334;18.829999923706055;17.575000762939453;19.31999969482422;20.200000762939453;20.59000015258789;21.704999923706055;19.740001678466797 False 20.0 20.0 0.0 0.1408517360687255 0.1478848457336425 2.3 0.2910 0.221 19.71 1.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.48 3.74 1870.0 2.532925243098928 25.71960971457436 22.135001182556152 2.3 2.3 6.2 3CRU True 0.0699999999999999 False False 3CRU_GSH_B 3cru 2008-04-07 dimeric X-RAY DIFFRACTION TRANSFERASE 9.5 2.3 3cru__1__1.A_2.A__2.B 3cru 1 artifact 20 11 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.B A 2 3cru__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 33.73979999999999;23.8955;-9.02065 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 11 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_13_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.C;1.C A;A 3;3 2.A_13_12;2.A_8_7;2.A_45_44;2.A_55_54;2.A_69_68;2.A_68_67;2.A_54_53;2.A_67_66;1.A_101_100 1.A_97_96;1.A_101_100;2.A_7_6;2.A_8_7;2.A_10_9;2.A_12_11;2.A_13_12;2.A_41_40;2.A_42_41;2.A_45_44;2.A_53_52;2.A_54_53;2.A_55_54;2.A_56_55;2.A_66_65;2.A_67_66;2.A_68_67;2.A_69_68;2.A_104_103;2.A_111_110 15.0 3.41 18.0 2.56 23.0 ['O2,C2,N3,CA3'] ['1624'] ['58.84'] ['4.59'] ['1.81'] ['0.12'] ['64.73'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.25', '-6.23', '10.09', '6.29'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '2669', '3515', '366', '1637', '655'] ['113.84', '113.04', '122.02', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '1.83', '2.10', '2.02', '2.15', '2.48'] ['1.81', '0.45', '0.00', '0.12', '0.48', '0.78', '3.84'] ['3.53', '3.05', '-2.02', '-5.23', '-2.64', '-6.68', '-5.53'] ['122.06', '119.85', '118.33', '109.45', '111.22', '108.65', '107.66'] Fail GSH -371116 233 6F68__D__GSH 0.843 0.206 30.29 0.82 20.0 1.0 A 302.0 D 3.0 . True 0.067;0.075;0.072;0.102;0.072;0.08;0.082;0.084;0.068;0.083;0.093;0.082;0.124;0.101;0.126;0.19;0.089;0.083;0.075;0.069;0.089;0.113;0.124;0.08;0.083;0.082;0.083;0.099;0.095;0.088;0.078;0.085;0.085;0.127;0.082;0.134;0.107;0.083;0.093;0.092;0.089;0.149;0.153;0.095;0.085;0.104;0.093;0.19 -0.793;-0.371;-0.392;0.328;-0.465;-0.274;-0.182;-0.122;-0.522;-0.546;-0.026;-0.313;0.31;0.102;0.751;1.235;-0.148;-0.204;-0.463;-0.498;-0.217;-0.269;-0.097;-0.46;-0.213;-0.167;-0.144;-0.417;-0.023;-0.243;-0.257;-0.234;-0.322;-0.004;-0.338;0.303;0.468;-0.204;-0.379;0.089;-0.131;1.128;1.225;0.126;-0.322;-0.343;-0.141;nan 0.966;0.976;0.981;0.969;0.99;0.991;0.98;0.979;0.981;0.986;0.984;0.963;0.957;0.973;0.946;0.923;0.977;0.965;0.975;0.965;0.979;0.971;0.959;0.977;0.982;0.975;0.976;0.975;0.989;0.975;0.983;0.992;0.981;0.933;0.975;0.948;0.96;0.97;0.98;0.962;0.964;0.946;0.939;0.976;0.989;0.972;0.973;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8000000000000002 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 9;13;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;8;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;12;13;8;8;9;6;9;10;9;17 8;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;7;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;5;8;9;8;17 8;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;7;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;5;8;9;8;17 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F68_A:LEU.9-.;6F68_A:TYR.10-.;6F68_A:ALA.12-.;6F68_A:PHE.14-.;6F68_A:SER.15-.;6F68_A:PRO.16-.;6F68_A:TYR.17-.;6F68_A:ALA.18-.;6F68_A:HIS.19-.;6F68_A:ARG.20-.;6F68_A:VAL.21-.;6F68_A:VAL.37-.;6F68_A:ASP.38-.;6F68_A:ILE.39-.;6F68_A:LEU.40-.;6F68_A:ARG.41-.;6F68_A:MET.43-.;6F68_A:PHE.47-.;6F68_A:ASN.51-.;6F68_A:PRO.52-.;6F68_A:LEU.53-.;6F68_A:LYS.54-.;6F68_A:LYS.55-.;6F68_A:ILE.56-.;6F68_A:PRO.57-.;6F68_A:ALA.58-.;6F68_A:ALA.79-.;6F68_A:GLU.80-.;6F68_A:SER.81-.;6F68_A:LEU.82-.;6F68_A:ALA.83-.;6F68_A:MET.84-.;6F68_A:LEU.85-.;6F68_A:GLU.116-.;6F68_A:ASN.120-.;6F68_A:ARG.124-.;6F68_A:PHE.128-.;6F68_A:PHE.168-.;6F68_A:ARG.171-.;6F68_A:TYR.175-.;6F68_A:VAL.233-.;6F68_A:PRO.234-.;6F68_A:MET.235-.;6F68_B:ALA.113-.;6F68_B:LEU.114-.;6F68_B:GLU.116-.;6F68_B:ASN.117-.;6F68_C:4EU..-. 27.0 0.0 2.0 0.0 0.0 False False D . 3.0 35.0 20.0 35.0 False 25.02;21.56;15.12;16.83;14.98;26.3;29.42;32.43;30.51;30.62;34.55;34.12;19.87;31.94;50.84;38.87;27.45;38.9;36.33;50.22;30.03;30.03;25.88;31.56;31.56;35.31;35.31;36.75;41.46;38.33;38.33;61.0;46.64;32.94;32.94 25.020000457763672;21.559999465942383;15.120000839233398;16.829999923706055;14.979999542236328;26.299999237060547;29.420000076293945;32.43000030517578;30.510000228881836;30.6200008392334;34.54999923706055;34.119998931884766;19.869998931884766;31.940000534057617;50.84000015258789;38.869998931884766;27.44999885559082;38.900001525878906;36.32999801635742;50.220001220703125;30.030000686645508;30.030000686645508;25.8799991607666;31.559999465942383;31.559999465942383;35.30999755859375;35.30999755859375;36.75;41.46000289916992;38.32999801635742;38.32999801635742;61.0;46.63999938964844;32.94000244140625;32.94000244140625 18.85999870300293;18.459999084472656;17.989999771118164;17.68000030517578;17.65000057220459;19.73000144958496;19.73000144958496;20.849998474121094;23.385000228881836;21.489999771118164;24.280000686645508;23.645000457763672;22.200000762939453;22.510000228881836;21.100000381469727;25.93000030517578;26.05500030517578;26.790000915527344;28.190000534057617;26.18000030517578;18.75;18.75;19.23000144958496;20.53499984741211;19.34000015258789;18.3799991607666;19.40999984741211;20.609999656677246;25.8799991607666;24.869998931884766;22.1200008392334;22.180001258850098;27.440000534057617;26.640000343322754;24.56999969482422 False 35.0 20.0 0.0 0.4191827774047851 2.9234724044799805 1.7 0.1916 0.1613 0.64 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.36 0.41 8132.0 0.7107405990221816 24.535684303669782 21.790000915527344 1.696 1.696 ? 6F68 True 0.0302999999999999 False False 6F68_GSH_D 6f68 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.696 6f68__1__1.A_1.B__1.C_1.D 6f68 1 holo 56 24 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.D A;A 2;3 6f68__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -0.9573;-13.3523;28.50275 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 29 16 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_55_type:hydrophobic_contacts;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.L A;A 2;8 1.A_56_52;1.A_54_50;1.A_80_76;1.A_81_77;1.A_17_13;1.A_20_16;1.A_82_78;1.A_55_51;1.B_118_114;1.B_117_113 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_47_43;1.A_51_47;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_120_116;1.A_124_120;1.A_168_164;1.A_233_229;1.B_113_109;1.B_117_113;1.B_118_114 15.0 2.26 18.0 1.88 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['32.30', '72.56', '50.71'] ['18.57', '30.40', '22.70'] ['11.41', '15.67', '0.13'] ['0.00', '0.00', '4.03'] ['-35.09', '-149.55', '142.32'] ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['2.33', '6.19', '-2.25', '5.83'] ['1.55', '1.47', '1.18', '1.46'] ['O11,C1,CA1', 'O12,C1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '639', '3342', '34', '366', '34', '241', '303'] ['122.14', '113.38', '111.16', '111.28', '116.54', '114.19', '113.06', '112.74'] ['3.53', '3.41', '2.72', '1.43', '2.02', '1.12', '3.08', '3.47'] ['0.11', '0.01', '0.01', '2.27', '1.03', '0.63', '1.26', '0.39'] ['-2.52', '2.81', '-3.04', '3.71', '2.85', '-2.20', '-2.69', '2.42'] ['113.25', '122.94', '102.89', '116.57', '122.29', '111.72', '104.76', '121.14'] Fail GSH -371120 237 6F68__I__GSH 0.895 0.163 30.13 0.85 20.0 1.0 B 303.0 I 3.0 . True 0.095;0.106;0.094;0.127;0.096;0.123;0.077;0.082;0.079;0.08;0.082;0.086;0.086;0.101;0.082;0.077;0.105;0.097;0.075;0.092;0.088;0.121;0.199;0.08;0.09;0.078;0.111;0.095;0.118;0.093;0.079;0.091;0.098;0.084;0.106;0.098;0.102;0.097;0.095;0.086;0.104;0.104;0.126;0.097;0.098;0.094;0.084;0.083;0.072;0.14;0.225 0.07;0.374;-0.086;-0.004;-0.088;0.93;-0.531;-0.182;-0.234;-0.257;-0.232;-0.196;-0.152;0.333;-0.167;-0.354;-0.18;0.078;-0.496;-0.227;-0.246;0.62;1.384;-0.341;-0.008;-0.409;0.359;-0.551;-0.191;-0.112;-0.295;0.036;0.021;-0.122;-0.314;0.035;0.123;0.171;-0.019;-0.296;-0.343;0.055;0.17;0.188;0.216;-0.363;-0.127;-0.287;-0.437;0.946;nan 0.982;0.991;0.988;0.933;0.974;0.94;0.977;0.977;0.973;0.968;0.972;0.973;0.988;0.977;0.988;0.978;0.954;0.985;0.98;0.962;0.952;0.921;0.85;0.982;0.962;0.966;0.978;0.965;0.957;0.974;0.971;0.982;0.949;0.975;0.958;0.992;0.969;0.971;0.989;0.971;0.972;0.986;0.942;0.962;0.984;0.987;0.977;0.953;0.934;0.889;0.786 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7899999999999999 13.0;13.74;13.77;13.06;14.78;14.86;16.22;15.6;16.49;17.73;17.84;19.46;19.46;19.46;12.48;14.89;14.12;14.08;14.84;14.98;17.87;17.81;17.81;17.81;12.61;14.26;15.25;13.7;15.63;18.86;19.98;20.0;15.13;17.11;18.76;18.76;22.63;23.98;23.98;23.98;24.0;24.0;24.0;12.5;15.05;16.34;17.84;17.61;27.66;24.76;28.28;19.81;15.0;18.06;21.13;21.13;33.19;33.19;15.28;16.51;19.98;22.34;19.55;29.2;32.43;23.14;18.34;19.81;23.45;23.45;27.77;27.77;16.08;17.66;19.93;20.93;18.7;21.01;30.4;19.61;32.07;25.6;31.5;25.23;19.3;21.19;22.44;22.44;36.48;23.54;38.49;30.72;30.27;15.57;15.64;15.61;15.12;14.65;14.7;14.66;17.18;18.68;18.77;17.57;17.57;17.64;17.59;17.59;17.59;20.61;20.61;20.61;14.15;12.7;16.39;15.85;14.15;13.33;15.17;14.93;17.3;14.46;16.93;18.75;16.98;15.24;16.97;16.97;18.21;17.92;20.77;17.35;22.51;15.66;16.52;18.38;17.53;16.63;18.79;19.82;19.95;19.95;19.95;16.98;15.84;17.44;17.84;19.54;22.34;19.37;20.38;19.0;23.45;26.8;23.25;23.25;23.25;16.3;15.29;17.17;16.75;17.86;15.6;21.2;27.15;27.4;22.34;26.85;19.56;18.35;21.43;21.43;25.44;32.58;32.88;26.81;32.22;13.9;14.43;14.55;14.06;16.22;15.64;16.68;17.32;19.47;19.47;18.77;13.64;13.91;14.73;12.6;13.9;15.41;15.79;16.69;16.68;16.68;18.49;18.49;18.94;18.94;14.86;13.67;13.58;15.48;13.79;13.54;14.93;18.74;18.6;18.58;18.66;25.25;17.83;16.4;16.55;16.55;17.92;22.49;22.32;22.29;30.3;13.08;16.27;14.31;13.6;16.94;15.7;19.53;20.32;20.32;20.32;12.18;12.63;14.35;12.95;12.54;12.34;12.83;15.74;14.78;14.09;14.61;15.16;15.05;15.05;18.89;17.73;16.91;11.8;12.2;14.08;13.26;12.59;12.5;12.81;14.7;12.81;13.08;14.52;14.16;14.64;15.11;15.11;15.0;15.0;15.38;15.38;17.64;15.7;15.7;17.42;17.42;11.49;12.31;13.38;14.76;13.32;14.74;13.55;13.78;14.78;15.99;17.68;17.68;17.68;16.26;16.26;16.26;17.6;16.17;17.3;19.19;19.07;23.78;17.98;21.12;19.4;22.88;28.54;28.54;28.54;21.58;21.58;21.58;21.57;23.01;24.97;27.34;28.19;33.7;31.07;31.46;25.88;27.61;33.83;33.83;18.09;17.6;20.96;23.82;20.66;20.28;26.09;22.45;21.71;21.12;24.79;24.34;24.34;31.31;31.31;31.31;26.94;26.94;26.94;22.11;25.88;27.1;29.03;30.96;30.05;29.45;28.88;26.54;31.05;37.15;37.15;36.06;35.34;35.34;35.34;34.66;34.66;34.66;23.69;31.35;32.31;32.57;35.66;36.93;42.77;41.72;43.9;41.41;51.57;28.43;37.62;42.79;42.79;44.31;44.31;51.32;51.32;50.06;49.69;49.69;61.88;61.88;22.85;21.14;24.51;29.72;24.8;21.93;25.42;23.27;27.42;25.37;29.76;29.76;26.31;26.31;27.93;27.93;27.93;21.52;19.71;19.93;17.92;17.33;17.04;18.45;17.97;19.42;20.09;19.03;25.82;23.65;20.8;20.8;22.14;21.57;23.3;24.1;22.84;19.15;17.03;17.04;19.42;18.32;21.38;20.55;20.44;22.98;20.44;21.98;21.98;24.53;24.53;21.23;18.28;17.5;19.23;21.86;28.06;34.42;31.35;25.47;21.94;26.23;26.23;33.67;41.3;41.3;41.3;37.62;37.62;37.62;18.87;16.75;22.21;20.88;20.25;20.71;25.78;40.02;45.29;22.65;20.1;24.3;24.3;24.85;24.85;30.94;30.94;48.02;48.02;54.35;54.35;54.35;16.85;15.41;16.89;15.66;20.88;25.31;37.41;37.91;51.75;20.22;18.49;25.05;25.05;30.38;30.38;44.9;44.9;45.49;45.49;62.1;62.1;62.1;16.59;15.48;14.88;17.0;16.58;19.35;22.06;18.62;19.91;18.57;19.9;23.23;23.23;26.47;26.47;26.47;22.35;22.35;22.35;15.01;12.91;17.16;15.26;14.84;17.77;15.83;15.49;17.8;17.8;21.33;21.33;18.99;18.99;15.0;15.1;17.58;14.37;17.11;18.0;18.12;20.53;20.53;20.53;16.82;15.63;17.69;17.37;15.03;21.04;14.88;26.75;20.19;18.76;18.03;25.24;25.24;17.85;17.85;17.85;32.1;32.1;32.1;16.27;16.94;15.3;14.86;23.39;19.52;20.33;28.07;28.07;28.07;13.66;13.55;13.14;13.77;13.59;14.77;19.7;23.75;21.84;16.4;16.26;16.31;16.31;17.72;17.72;13.37;11.71;12.63;12.1;13.35;14.38;16.04;14.05;16.02;16.02;17.25;13.26;12.86;13.16;13.94;13.33;15.51;20.6;15.73;15.92;15.43;16.0;16.0;18.62;24.71;24.71;24.71;18.88;18.88;18.88;13.7;14.73;13.54;14.42;12.72;16.43;17.68;15.27;15.27;15.27;12.46;12.01;12.82;13.7;12.35;15.88;15.65;17.71;14.95;14.41;14.82;14.82;19.06;19.06;21.25;21.25;21.25;14.32;14.46;15.27;15.31;12.83;16.29;14.53;22.84;17.18;17.36;15.4;15.4;19.55;17.44;17.44;17.44;27.41;27.41;27.41;12.78;15.15;16.33;15.79;15.54;21.92;21.5;25.35;17.21;15.34;18.19;18.64;18.64;26.3;26.3;12.21;11.33;13.2;14.63;14.7;17.93;17.05;20.82;14.65;13.59;17.64;17.64;24.99;24.99;16.5;15.05;15.27;20.12;18.51;32.46;39.28;47.96;42.01;32.38;44.44;19.8;18.06;22.22;22.22;38.95;38.95;47.14;47.14;57.55;38.85;38.85;53.33;53.33;17.7;19.46;20.44;24.03;20.68;19.13;35.55;25.98;40.6;36.74;37.19;21.24;23.36;24.82;24.82;42.66;31.18;48.72;44.09;44.63;11.72;12.59;14.43;13.82;15.11;14.1;14.03;14.26;13.67;13.97;14.93;14.06;15.11;18.14;18.14;16.83;17.12;16.4;16.76;17.91;13.94;14.3;16.04;15.57;14.41;14.62;15.12;17.88;15.71;15.75;17.01;16.73;17.16;17.29;17.29;17.54;17.54;18.14;18.14;21.45;18.89;18.89;20.41;20.41;17.07;15.84;15.63;19.16;15.56;19.43;16.16;19.17;16.17;18.24;16.06;17.84;20.49;19.01;18.68;18.68;19.39;23.01;19.41;21.88;21.41;23.16;25.49;27.19;23.99;22.85;26.32;26.67;27.8;30.59;27.42;31.58;31.58;31.58;32.0;32.0;32.0;24.81;32.63;32.03;33.64;27.32;28.28;26.72;39.15;32.78;32.78;33.93;33.93;32.06;32.06;33.88;35.74;35.8;40.35;40.34;51.26;70.63;57.71;40.65;42.89;48.41;48.41;61.52;61.52;69.25;69.25;69.25;34.04;39.06;30.56;25.95;17.35;27.5;27.47;18.94;26.54;34.41;36.78;43.79;33.86;34.19;37.64;30.9;31.23;31.14;20.82;32.99;32.96;31.85;52.55;40.63;45.17;37.08;37.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;9;13;6;8;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;9;6;10;7;9;6;9;9;10;9;12;12;12;12;13;8;8;9;17 7;5;8;9;8;12;8;12;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;8;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;17 7;5;8;9;8;12;8;12;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;8;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;17 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F68_A:THR.110-.;6F68_A:ALA.113-.;6F68_A:LEU.114-.;6F68_A:GLU.116-.;6F68_A:ASN.117-.;6F68_A:TYR.118-.;6F68_B:LEU.9-.;6F68_B:TYR.10-.;6F68_B:ALA.12-.;6F68_B:THR.13-.;6F68_B:PHE.14-.;6F68_B:SER.15-.;6F68_B:PRO.16-.;6F68_B:TYR.17-.;6F68_B:ALA.18-.;6F68_B:HIS.19-.;6F68_B:ARG.20-.;6F68_B:VAL.21-.;6F68_B:VAL.37-.;6F68_B:ASP.38-.;6F68_B:ILE.39-.;6F68_B:LEU.40-.;6F68_B:ARG.41-.;6F68_B:MET.43-.;6F68_B:PHE.47-.;6F68_B:ASN.51-.;6F68_B:LEU.53-.;6F68_B:LYS.54-.;6F68_B:LYS.55-.;6F68_B:ILE.56-.;6F68_B:PRO.57-.;6F68_B:ALA.58-.;6F68_B:ILE.78-.;6F68_B:ALA.79-.;6F68_B:GLU.80-.;6F68_B:SER.81-.;6F68_B:LEU.82-.;6F68_B:ALA.83-.;6F68_B:MET.84-.;6F68_B:LEU.85-.;6F68_B:GLU.116-.;6F68_B:ASN.120-.;6F68_B:ARG.124-.;6F68_B:PHE.128-.;6F68_B:PHE.168-.;6F68_B:ARG.171-.;6F68_B:TYR.175-.;6F68_B:VAL.233-.;6F68_B:PRO.234-.;6F68_B:MET.235-.;6F68_H:4EU..-. 27.0 0.0 1.0 0.0 0.0 False False I . 3.0 35.0 20.0 35.0 False 28.95;25.79;17.3;15.55;17.04;27.78;25.62;33.07;31.74;30.81;32.14;31.73;24.74;26.52;42.1;34.66;27.15;44.07;44.3;41.64;34.74;34.74;30.94;33.34;33.34;30.74;30.74;36.97;38.57;31.82;31.82;50.52;41.6;32.58;32.58 28.94999885559082;25.790000915527344;17.299999237060547;15.550000190734863;17.040000915527344;27.780000686645508;25.6200008392334;33.06999969482422;31.740001678466797;30.809999465942383;32.13999938964844;31.73000144958496;24.740001678466797;26.520000457763672;42.099998474121094;34.65999984741211;27.149999618530273;44.06999969482422;44.29999923706055;41.63999938964844;34.7400016784668;34.7400016784668;30.940000534057617;33.34000015258789;33.34000015258789;30.740001678466797;30.740001678466797;36.970001220703125;38.56999969482422;31.81999969482422;31.81999969482422;50.52000045776367;41.599998474121094;32.58000183105469;32.58000183105469 19.755000114440918;19.989999771118164;17.829999923706055;17.809999465942383;17.690000534057617;20.94499969482422;21.199999809265137;22.489999771118164;25.25;22.349998474121094;25.24000072479248;24.530000686645508;23.23000144958496;23.23000144958496;22.30500030517578;26.894999504089355;26.520000457763672;27.020000457763672;26.940000534057617;30.5600004196167;18.8799991607666;21.010000228881836;20.549999237060547;22.489999771118164;19.809999465942383;18.96500015258789;20.8799991607666;21.84000015258789;26.494999885559082;25.179999351501465;21.71000099182129;20.31999969482422;28.329999923706055;26.849998474121094;26.09000015258789 False 35.0 20.0 0.0 0.4414663314819336 2.9234724044799805 1.7 0.1916 0.1613 0.64 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.36 0.41 8132.0 0.7107405990221816 24.535684303669782 21.790000915527344 1.696 1.696 ? 6F68 True 0.0302999999999999 False False 6F68_GSH_I 6f68 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.696 6f68__1__1.A_1.B__1.H_1.I 6f68 1 holo 55 25 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.H;1.I B;B 2;3 6f68__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -11.68715;1.5161999999999998;11.90455 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 13 1.A_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.M;1.H B;B 8;2 1.B_20_16;1.B_55_51;1.B_82_78;1.B_81_77;1.B_56_52;1.B_17_13;1.B_80_76;1.A_118_114;1.A_117_113 1.A_113_109;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_47_43;1.B_51_47;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_84_80;1.B_116_112;1.B_120_116;1.B_168_164;1.B_235_231 15.0 2.26 18.0 1.58 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.87'] ['19.07'] ['0.16'] ['4.51'] ['134.27'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.94', '-2.79', '5.65'] ['1.46', '1.17', '1.45'] ['CA2,C2,N3', 'CA2,CB2,SG2'] ['366', '34'] ['116.54', '114.19'] ['2.02', '1.12'] ['1.29', '1.92'] ['2.98', '-4.47'] ['122.54', '109.17'] Fail GSH -376333 269 2X8H__C__GSH 0.869 0.135 30.45 0.97 20.0 1.0 A 1595.0 C 3.0 . True 0.122;0.145;0.218;0.081;0.095;0.145;0.056;0.091;0.086;0.129;0.161;0.155;0.134;0.08;0.133;0.09;0.067;0.082;0.066;0.066;0.05;0.078;0.078;0.092;0.072;0.079;0.105 0.231;-0.016;2.202;-0.284;-0.193;0.966;-0.912;-0.382;-0.586;0.161;1.052;0.823;0.085;-0.731;-0.117;-0.303;-0.916;-0.436;-0.97;-0.907;-0.93;-0.652;-0.557;-0.567;-0.656;-0.649;-0.161 0.907;0.905;0.851;0.948;0.94;0.866;0.97;0.957;0.944;0.861;0.873;0.897;0.9;0.965;0.873;0.941;0.966;0.953;0.975;0.959;0.983;0.972;0.951;0.941;0.961;0.961;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.88;18.08;18.73;18.87;17.99;18.71;19.68;20.64;21.24;21.37;20.59;20.97;21.74;22.42;22.56;24.18;24.79;24.89;25.22;24.89;25.55;25.26;24.82;24.63;24.49;24.38;24.63;24.86;24.35;24.25;24.07;23.99;24.33;24.37;24.45;23.91;23.81;23.42;23.32;24.09;25.22;26.55;26.2;27.59;27.3;27.9;29.19;23.06;22.78;22.8;22.71;22.67;22.1;21.0;20.71;20.62;20.19;20.77;20.47;20.62;22.34;23.33;24.06;24.31;23.15;23.12;23.24;23.02;24.97;25.9;26.41;26.55;25.86;26.19;26.39;26.3;26.68;26.37;26.05;25.95;25.71;25.41;25.05;25.09;25.5;25.88;23.28;23.49;23.39;23.29;23.6;24.15;25.22;26.18;25.16;16.71;16.92;17.16;17.13;16.88;16.87;16.88;16.77;17.42;17.86;17.71;18.16;18.02;19.64;21.87;22.69;23.62;17.39;17.0;16.79;16.79;17.0;16.88;17.17;16.43;16.17;15.83;16.01;16.24;16.5;16.36;15.4;14.98;14.63;14.78;14.98;15.27;15.4;14.08;13.64;13.34;13.24;13.74;13.99;14.07;14.28;14.12;13.75;13.79;13.83;13.82;13.66;13.83;14.22;13.76;14.23;13.94;13.93;14.21;14.11;14.19;14.08;14.14;14.35;14.33;13.97;14.35;14.81;14.18;15.36;14.54;14.87;14.81;14.94;14.9;15.91;14.71;14.5;13.99;13.81;14.72;15.36;16.77;18.16;16.79;13.71;13.49;13.7;13.65;13.58;13.15;13.07;13.79;14.12;14.3;14.2;14.02;14.3;14.1;14.69;15.36;15.45;15.6;15.51;16.62;17.9;17.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;9;5;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8;9 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X8H_A:SER.24-.;2X8H_A:LYS.25-.;2X8H_A:THR.27-.;2X8H_A:CYS.28-.;2X8H_A:PRO.29-.;2X8H_A:TYR.30-.;2X8H_A:CYS.31-.;2X8H_A:VAL.34-.;2X8H_A:LEU.50-.;2X8H_A:ASP.51-.;2X8H_A:GLY.56-.;2X8H_A:SER.57-.;2X8H_A:GLN.60-.;2X8H_A:ILE.69-.;2X8H_A:GLU.70-.;2X8H_A:THR.71-.;2X8H_A:VAL.72-.;2X8H_A:PRO.73-.;2X8H_A:GLN.74-.;2X8H_A:PHE.81-.;2X8H_A:GLY.83-.;2X8H_A:ASP.84-.;2X8H_A:SER.85-.;2X8H_A:GLN.86-.;2X8H_A:THR.87-.;2X8H_A:VAL.88-.;2X8H_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 3.0 False 29.86;29.57;29.18;27.88;28.81;30.33;30.6;30.86;30.97;30.94;30.98;30.6;29.65;31.49;33.31;30.46;30.77;31.11;30.98;31.3 29.85999870300293;29.56999969482422;29.18000030517578;27.8799991607666;28.809999465942383;30.329999923706055;30.600000381469727;30.85999870300293;30.969999313354492;30.940000534057617;30.979999542236328;30.600000381469727;29.649999618530273;31.489999771118164;33.30999755859375;30.459999084472656;30.770000457763672;31.110000610351562;30.979999542236328;31.299999237060547 16.790000915527344;16.8799991607666;16.770000457763672;16.600000381469727;16.600000381469727;17.27999973297119;22.100000381469727;24.219999313354492;24.744999885559082;23.989999771118164;24.469999313354492;24.44999885559082;21.355000495910645;24.349998474121094;24.41499900817871;23.375;22.489999771118164;22.489999771118164;23.315000534057617;23.149999618530273 False 20.0 20.0 0.0 0.2809336185455322 3.136493444442749 1.9 0.19 0.18 1.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.04 5009.0 0.831992397517225 14.633882633721209 13.050000190734863 1.9 1.9 5.40 2X8H True 0.01 False False 2X8H_GSH_C 2x8h 2010-03-09 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 1.9 2x8h__1__1.A__1.C 2x8h 1 artifact 15 8 1.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.C A 3 2x8h__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 23.00905;30.43535;40.84889999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 15 8 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_84_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.M A 9 1.A_85_79;1.A_86_80;1.A_25_19;1.A_60_54;1.A_84_78;1.A_72_66 1.A_25_19;1.A_27_21;1.A_28_22;1.A_29_23;1.A_30_24;1.A_60_54;1.A_69_63;1.A_70_64;1.A_71_65;1.A_72_66;1.A_73_67;1.A_84_78;1.A_85_79;1.A_86_80;1.A_87_81 15.0 3.72 12.0 0.84 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['42', '40', '928', '1831'] ['54.52', '52.83', '38.36', '38.81'] ['13.63', '9.36', '5.42', '5.61'] ['30.47', '35.13', '16.96', '11.28'] ['0.00', '0.00', '0.00', '0.00'] ['-127.72', '111.56', '135.46', '-44.47'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.06', '9.08'] ['1.41', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.74'] ['-2.05'] ['111.89'] Fail GSH -376344 280 2X8H__C__GSH 0.869 0.135 30.45 0.97 20.0 1.0 A 1595.0 C 3.0 . True 0.122;0.145;0.218;0.081;0.095;0.145;0.056;0.091;0.086;0.129;0.161;0.155;0.134;0.08;0.133;0.09;0.067;0.082;0.066;0.066;0.05;0.078;0.078;0.092;0.072;0.079;0.105 0.231;-0.016;2.202;-0.284;-0.193;0.966;-0.912;-0.382;-0.586;0.161;1.052;0.823;0.085;-0.731;-0.117;-0.303;-0.916;-0.436;-0.97;-0.907;-0.93;-0.652;-0.557;-0.567;-0.656;-0.649;-0.161 0.907;0.905;0.851;0.948;0.94;0.866;0.97;0.957;0.944;0.861;0.873;0.897;0.9;0.965;0.873;0.941;0.966;0.953;0.975;0.959;0.983;0.972;0.951;0.941;0.961;0.961;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.88;18.08;18.73;18.87;17.99;18.71;19.68;20.64;21.24;21.37;20.59;20.97;21.74;22.42;22.56;24.18;24.79;24.89;25.22;24.89;25.55;25.26;24.82;24.63;24.49;24.38;24.63;24.86;24.35;24.25;24.07;23.99;24.33;24.37;24.45;23.91;23.81;23.42;23.32;24.09;25.22;26.55;26.2;27.59;27.3;27.9;29.19;23.06;22.78;22.8;22.71;22.67;22.1;21.0;20.71;20.62;20.19;20.77;20.47;20.62;22.34;23.33;24.06;24.31;23.15;23.12;23.24;23.02;24.97;25.9;26.41;26.55;25.86;26.19;26.39;26.3;26.68;26.37;26.05;25.95;25.71;25.41;25.05;25.09;25.5;25.88;23.28;23.49;23.39;23.29;23.6;24.15;25.22;26.18;25.16;16.71;16.92;17.16;17.13;16.88;16.87;16.88;16.77;17.42;17.86;17.71;18.16;18.02;19.64;21.87;22.69;23.62;17.39;17.0;16.79;16.79;17.0;16.88;17.17;16.43;16.17;15.83;16.01;16.24;16.5;16.36;15.4;14.98;14.63;14.78;14.98;15.27;15.4;14.08;13.64;13.34;13.24;13.74;13.99;14.07;14.28;14.12;13.75;13.79;13.83;13.82;13.66;13.83;14.22;13.76;14.23;13.94;13.93;14.21;14.11;14.19;14.08;14.14;14.35;14.33;13.97;14.35;14.81;14.18;15.36;14.54;14.87;14.81;14.94;14.9;15.91;14.71;14.5;13.99;13.81;14.72;15.36;16.77;18.16;16.79;13.71;13.49;13.7;13.65;13.58;13.15;13.07;13.79;14.12;14.3;14.2;14.02;14.3;14.1;14.69;15.36;15.45;15.6;15.51;16.62;17.9;17.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;9;5;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8;9 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X8H_A:SER.24-.;2X8H_A:LYS.25-.;2X8H_A:THR.27-.;2X8H_A:CYS.28-.;2X8H_A:PRO.29-.;2X8H_A:TYR.30-.;2X8H_A:CYS.31-.;2X8H_A:VAL.34-.;2X8H_A:LEU.50-.;2X8H_A:ASP.51-.;2X8H_A:GLY.56-.;2X8H_A:SER.57-.;2X8H_A:GLN.60-.;2X8H_A:ILE.69-.;2X8H_A:GLU.70-.;2X8H_A:THR.71-.;2X8H_A:VAL.72-.;2X8H_A:PRO.73-.;2X8H_A:GLN.74-.;2X8H_A:PHE.81-.;2X8H_A:GLY.83-.;2X8H_A:ASP.84-.;2X8H_A:SER.85-.;2X8H_A:GLN.86-.;2X8H_A:THR.87-.;2X8H_A:VAL.88-.;2X8H_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 3.0 False 29.86;29.57;29.18;27.88;28.81;30.33;30.6;30.86;30.97;30.94;30.98;30.6;29.65;31.49;33.31;30.46;30.77;31.11;30.98;31.3 29.85999870300293;29.56999969482422;29.18000030517578;27.8799991607666;28.809999465942383;30.329999923706055;30.600000381469727;30.85999870300293;30.969999313354492;30.940000534057617;30.979999542236328;30.600000381469727;29.649999618530273;31.489999771118164;33.30999755859375;30.459999084472656;30.770000457763672;31.110000610351562;30.979999542236328;31.299999237060547 16.790000915527344;16.8799991607666;16.770000457763672;16.600000381469727;16.600000381469727;17.27999973297119;22.100000381469727;24.219999313354492;24.744999885559082;23.989999771118164;24.469999313354492;24.44999885559082;21.355000495910645;24.349998474121094;24.41499900817871;23.375;22.489999771118164;22.489999771118164;23.315000534057617;23.149999618530273 False 20.0 20.0 0.0 0.2809336185455322 3.136493444442749 1.9 0.19 0.18 1.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.04 5009.0 0.831992397517225 14.633882633721209 13.050000190734863 1.9 1.9 5.40 2X8H True 0.01 False False 2X8H_GSH_C 2x8h 2010-03-09 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 1.9 2x8h__1__2.A__2.C 2x8h 1 artifact 15 7 2.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.C A 3 2x8h__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 95.83095000000002;30.43535;13.7161 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 15 7 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_84_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.A A 1 598 CATH__3.50.50.60,CATH__3.40.30.10,CATH__3.30.390.30,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.M A 9 2.A_85_79;2.A_86_80;2.A_25_19;2.A_60_54;2.A_84_78;2.A_72_66 2.A_25_19;2.A_27_21;2.A_28_22;2.A_29_23;2.A_30_24;2.A_60_54;2.A_69_63;2.A_70_64;2.A_71_65;2.A_72_66;2.A_73_67;2.A_84_78;2.A_85_79;2.A_86_80;2.A_87_81 15.0 3.72 12.0 0.84 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['42', '40', '928', '1831'] ['54.52', '52.83', '38.36', '38.81'] ['13.63', '9.36', '5.42', '5.61'] ['30.47', '35.13', '16.96', '11.28'] ['0.00', '0.00', '0.00', '0.00'] ['-127.72', '111.56', '135.46', '-44.47'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.06', '9.08'] ['1.41', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.74'] ['-2.05'] ['111.89'] Fail GSH -377380 244 1U87__B__GSH 0.858 0.274 52.15 1.0 20.0 1.0 A 500.0 B 2.0 . True 0.215;0.266;0.266;0.152;0.265;0.222;0.172;0.291;0.339;0.278;0.296;0.163;0.148;0.163;0.153;0.186;0.247;0.13;0.153;0.175;0.19;0.165;0.172;0.17;0.288;0.259;0.308;0.361;0.431 -0.825;-0.311;-0.399;-1.145;0.196;-0.753;-0.929;-0.127;0.112;-0.339;-0.285;-1.172;-0.854;-0.68;-1.217;-0.562;-0.489;-0.989;-0.964;-0.49;-0.748;-0.656;-1.045;-1.032;-0.199;-0.504;0.216;0.875;1.153 0.923;0.893;0.958;0.947;0.937;0.891;0.975;0.941;0.902;0.921;0.924;0.967;0.957;0.962;0.954;0.929;0.918;0.969;0.958;0.96;0.957;0.987;0.986;0.938;0.875;0.954;0.94;0.936;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.22;35.02;33.97;35.02;33.18;31.77;31.83;31.77;31.26;31.53;34.87;38.73;38.44;38.49;38.41;39.65;43.54;45.49;46.0;47.68;47.43;46.34;47.05;46.42;47.67;32.3;28.04;26.69;24.32;25.1;23.25;20.34;23.18;25.38;25.68;25.37;23.14;25.52;25.25;25.54;25.98;28.07;26.12;26.92;27.15;28.01;25.55;23.75;22.72;22.52;22.6;22.25;22.71;21.05;21.16;20.81;20.02;20.48;20.2;20.36;23.13;83.04;82.57;83.84;83.38;79.66;76.3;75.17;74.31;73.8;73.27;73.38;72.47;72.45;72.59;85.69;87.44;86.94;87.14;90.06;92.82;95.41;97.15;98.11;98.07;97.94;74.91;72.04;71.62;72.82;69.57;67.86;68.15;68.4;68.47;71.03;70.42;69.64;69.52;70.63;71.2;71.26;71.96;71.84;72.42;72.4;33.86;33.21;34.37;34.13;30.3;26.1;24.49;24.17;23.07;22.59;22.36;35.7;35.98;36.32;36.37;35.88;34.9;36.21;35.77;35.52;34.99;34.52;37.89;39.7;39.36;42.16;32.92;30.84;29.12;27.71;31.57;30.93;30.82;29.91;28.81;29.03;30.15;28.48;28.72;29.04;29.0;30.7;30.96;30.32;27.96;32.43;31.94;32.84;31.63;33.68;33.02;34.45;35.43;32.09;30.62;30.35;29.57;29.79;31.37;28.43;29.54;27.09;25.69;22.04;28.5;28.65;28.42;28.71;28.81;25.97;24.46;23.28;23.03;24.23;24.77;21.7;20.64;18.37;18.2;23.32;27.28;28.87;29.49;17.16;16.75;16.07;15.03;17.75;15.63;17.71;19.45;20.09;17.61;17.9;15.03;17.59;27.38;30.64;31.38;31.38;34.08;37.39;38.87;38.59;40.52;40.84;41.54;42.36;58.27;59.78;60.61;60.77;61.64;63.54;64.43;64.64;65.29;66.45;66.5;67.37;50.27;50.42;51.63;51.73;48.68;46.84;45.87;44.8;53.54;55.64;55.22;54.67;57.29;59.88;60.66;62.19;60.64;55.35;56.48;56.98;57.71;63.66;67.93;69.5;69.87;70.4;74.18;75.95;77.03;76.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;9;10;5;9;8;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;13;9;10;5;10 11;14;8;9;4;8;7;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;12;8;9;4;9 11;14;8;9;4;8;7;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;12;8;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1U87_A:PHE.7-.;1U87_A:TRP.8-.;1U87_A:ILE.10-.;1U87_A:LYS.11-.;1U87_A:GLY.12-.;1U87_A:LEU.13-.;1U87_A:VAL.14-.;1U87_A:TRP.41-.;1U87_A:ARG.42-.;1U87_A:LYS.45-.;1U87_A:PHE.46-.;1U87_A:PHE.52-.;1U87_A:PRO.53-.;1U87_A:ASN.54-.;1U87_A:LEU.55-.;1U87_A:PRO.56-.;1U87_A:TYR.57-.;1U87_A:THR.66-.;1U87_A:GLN.67-.;1U87_A:SER.68-.;1U87_A:MET.69-.;1U87_A:ALA.70-.;1U87_A:ILE.71-.;1U87_A:TYR.104-.;1U87_A:TYR.111-.;1U87_A:LEU.203-.;1U87_A:GLN.204-.;1U87_A:GLY.205-.;1U87_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 43.55;42.98;41.92;42.04;41.47;44.06;47.77;49.84;52.47;51.86;54.99;56.73;56.52;54.28;55.8;59.87;61.28;62.16;60.47;63.03 43.54999923706055;42.980003356933594;41.92000198364258;42.040000915527344;41.470001220703125;44.060001373291016;47.77000045776367;49.84000015258789;52.470001220703125;51.86000061035156;54.9900016784668;56.72999954223633;56.52000045776367;54.28000259399414;55.79999923706055;59.869998931884766;61.28000259399414;62.15999984741211;60.470001220703125;63.029998779296875 29.1200008392334;29.959999084472656;29.040000915527344;29.540000915527344;28.809999465942383;32.2450008392334;31.699999809265137;34.9900016784668;40.11000061035156;34.69499969482422;39.64999771118164;41.98000144958496;46.0;36.704999923706055;44.060001373291016;43.540000915527344;46.34000015258789;48.80500030517578;54.28000259399414;48.80500030517578 False 20.0 20.0 0.0 0.1297290325164795 0.1363821029663086 3.5 0.271 0.199 36.24 8.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 0.0 1749.0 3.314773693841772 43.94693547701959 41.470001220703125 3.5 3.5 ? 1U87 True 0.072 False False 1U87_GSH_B 1u87 2004-08-05 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 3.5 1u87__1__1.A__1.B 1u87 1 artifact 20 7 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B A 2 1u87__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 92.44005;-39.4104;-44.91245 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 7 1.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A_67_66;1.A_45_44;1.A_55_54;1.A_68_67;1.A_8_7 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_104_103;1.A_111_110;1.A_205_204;2.A_97_96;2.A_101_100;2.A_128_127 15.0 1.96 18.0 3.15 23.0 ['O11,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['55', '42', '47', '367', '117', '116', '1624'] ['131.21', '64.13', '44.84', '44.58', '61.87', '54.28', '49.04'] ['59.74', '25.38', '22.66', '30.41', '6.70', '8.78', '5.06'] ['1.52', '12.12', '3.39', '0.70', '43.34', '38.63', '4.63'] ['3.64', '0.00', '2.13', '2.72', '0.00', '0.00', '0.06'] ['-179.84', '146.07', '-92.17', '-87.03', '-126.79', '108.77', '54.86'] ['O11,C1', 'O12,C1', 'CB1,CG1', 'CG1,CD1', 'OE1,CD1', 'CA2,C2', 'O31,C3'] ['7201', '7199', '3419', '2693', '10000', '3516', '9832'] ['1.22', '1.30', '1.52', '1.51', '1.23', '1.52', '1.22'] ['0.03', '0.03', '0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['2.79', '-2.59', '-2.67', '-3.01', '2.13', '3.01', '3.57'] ['1.30', '1.22', '1.44', '1.45', '1.27', '1.60', '1.34'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'O2,C2,CA2', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '372', '2669', '471', '1899', '746', '3515', '1637', '655', '303', '9832'] ['113.38', '113.04', '122.02', '115.83', '122.95', '121.65', '120.45', '122.99', '121.37', '112.74', '123.30'] ['3.41', '2.23', '1.83', '1.73', '1.69', '2.57', '2.10', '2.15', '2.48', '3.47', '2.49'] ['0.07', '9.22', '0.01', '0.28', '0.19', '1.58', '0.12', '0.74', '0.10', '0.36', '0.00'] ['2.72', '8.05', '-2.21', '-2.45', '4.43', '4.92', '-5.34', '-3.96', '2.16', '3.95', '-4.23'] ['122.66', '131.01', '117.97', '111.58', '130.43', '134.30', '109.21', '114.50', '126.72', '126.48', '112.76'] yes ['CA1'] ['WRONG HAND'] Fail GSH -377381 245 1U87__B__GSH 0.858 0.274 52.15 1.0 20.0 1.0 A 500.0 B 2.0 . True 0.215;0.266;0.266;0.152;0.265;0.222;0.172;0.291;0.339;0.278;0.296;0.163;0.148;0.163;0.153;0.186;0.247;0.13;0.153;0.175;0.19;0.165;0.172;0.17;0.288;0.259;0.308;0.361;0.431 -0.825;-0.311;-0.399;-1.145;0.196;-0.753;-0.929;-0.127;0.112;-0.339;-0.285;-1.172;-0.854;-0.68;-1.217;-0.562;-0.489;-0.989;-0.964;-0.49;-0.748;-0.656;-1.045;-1.032;-0.199;-0.504;0.216;0.875;1.153 0.923;0.893;0.958;0.947;0.937;0.891;0.975;0.941;0.902;0.921;0.924;0.967;0.957;0.962;0.954;0.929;0.918;0.969;0.958;0.96;0.957;0.987;0.986;0.938;0.875;0.954;0.94;0.936;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.22;35.02;33.97;35.02;33.18;31.77;31.83;31.77;31.26;31.53;34.87;38.73;38.44;38.49;38.41;39.65;43.54;45.49;46.0;47.68;47.43;46.34;47.05;46.42;47.67;32.3;28.04;26.69;24.32;25.1;23.25;20.34;23.18;25.38;25.68;25.37;23.14;25.52;25.25;25.54;25.98;28.07;26.12;26.92;27.15;28.01;25.55;23.75;22.72;22.52;22.6;22.25;22.71;21.05;21.16;20.81;20.02;20.48;20.2;20.36;23.13;83.04;82.57;83.84;83.38;79.66;76.3;75.17;74.31;73.8;73.27;73.38;72.47;72.45;72.59;85.69;87.44;86.94;87.14;90.06;92.82;95.41;97.15;98.11;98.07;97.94;74.91;72.04;71.62;72.82;69.57;67.86;68.15;68.4;68.47;71.03;70.42;69.64;69.52;70.63;71.2;71.26;71.96;71.84;72.42;72.4;33.86;33.21;34.37;34.13;30.3;26.1;24.49;24.17;23.07;22.59;22.36;35.7;35.98;36.32;36.37;35.88;34.9;36.21;35.77;35.52;34.99;34.52;37.89;39.7;39.36;42.16;32.92;30.84;29.12;27.71;31.57;30.93;30.82;29.91;28.81;29.03;30.15;28.48;28.72;29.04;29.0;30.7;30.96;30.32;27.96;32.43;31.94;32.84;31.63;33.68;33.02;34.45;35.43;32.09;30.62;30.35;29.57;29.79;31.37;28.43;29.54;27.09;25.69;22.04;28.5;28.65;28.42;28.71;28.81;25.97;24.46;23.28;23.03;24.23;24.77;21.7;20.64;18.37;18.2;23.32;27.28;28.87;29.49;17.16;16.75;16.07;15.03;17.75;15.63;17.71;19.45;20.09;17.61;17.9;15.03;17.59;27.38;30.64;31.38;31.38;34.08;37.39;38.87;38.59;40.52;40.84;41.54;42.36;58.27;59.78;60.61;60.77;61.64;63.54;64.43;64.64;65.29;66.45;66.5;67.37;50.27;50.42;51.63;51.73;48.68;46.84;45.87;44.8;53.54;55.64;55.22;54.67;57.29;59.88;60.66;62.19;60.64;55.35;56.48;56.98;57.71;63.66;67.93;69.5;69.87;70.4;74.18;75.95;77.03;76.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;9;10;5;9;8;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;13;9;10;5;10 11;14;8;9;4;8;7;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;12;8;9;4;9 11;14;8;9;4;8;7;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;12;8;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1U87_A:PHE.7-.;1U87_A:TRP.8-.;1U87_A:ILE.10-.;1U87_A:LYS.11-.;1U87_A:GLY.12-.;1U87_A:LEU.13-.;1U87_A:VAL.14-.;1U87_A:TRP.41-.;1U87_A:ARG.42-.;1U87_A:LYS.45-.;1U87_A:PHE.46-.;1U87_A:PHE.52-.;1U87_A:PRO.53-.;1U87_A:ASN.54-.;1U87_A:LEU.55-.;1U87_A:PRO.56-.;1U87_A:TYR.57-.;1U87_A:THR.66-.;1U87_A:GLN.67-.;1U87_A:SER.68-.;1U87_A:MET.69-.;1U87_A:ALA.70-.;1U87_A:ILE.71-.;1U87_A:TYR.104-.;1U87_A:TYR.111-.;1U87_A:LEU.203-.;1U87_A:GLN.204-.;1U87_A:GLY.205-.;1U87_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 43.55;42.98;41.92;42.04;41.47;44.06;47.77;49.84;52.47;51.86;54.99;56.73;56.52;54.28;55.8;59.87;61.28;62.16;60.47;63.03 43.54999923706055;42.980003356933594;41.92000198364258;42.040000915527344;41.470001220703125;44.060001373291016;47.77000045776367;49.84000015258789;52.470001220703125;51.86000061035156;54.9900016784668;56.72999954223633;56.52000045776367;54.28000259399414;55.79999923706055;59.869998931884766;61.28000259399414;62.15999984741211;60.470001220703125;63.029998779296875 29.1200008392334;29.959999084472656;29.040000915527344;29.540000915527344;28.809999465942383;32.2450008392334;31.699999809265137;34.9900016784668;40.11000061035156;34.69499969482422;39.64999771118164;41.98000144958496;46.0;36.704999923706055;44.060001373291016;43.540000915527344;46.34000015258789;48.80500030517578;54.28000259399414;48.80500030517578 False 20.0 20.0 0.0 0.1297290325164795 0.1363821029663086 3.5 0.271 0.199 36.24 8.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 0.0 1749.0 3.314773693841772 43.94693547701959 41.470001220703125 3.5 3.5 ? 1U87 True 0.072 False False 1U87_GSH_B 1u87 2004-08-05 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 3.5 1u87__1__2.A__2.B 1u87 1 artifact 20 7 2.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B A 2 1u87__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 104.2245;-46.21410000000001;-27.597550000000005 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 7 2.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A_8_7;2.A_55_54;2.A_45_44;2.A_68_67;2.A_67_66 1.A_97_96;1.A_101_100;1.A_128_127;2.A_7_6;2.A_8_7;2.A_10_9;2.A_13_12;2.A_41_40;2.A_45_44;2.A_53_52;2.A_54_53;2.A_55_54;2.A_56_55;2.A_66_65;2.A_67_66;2.A_68_67;2.A_69_68;2.A_104_103;2.A_111_110;2.A_205_204 15.0 1.96 18.0 3.15 23.0 ['O11,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['55', '42', '47', '367', '117', '116', '1624'] ['131.21', '64.13', '44.84', '44.58', '61.87', '54.28', '49.04'] ['59.74', '25.38', '22.66', '30.41', '6.70', '8.78', '5.06'] ['1.52', '12.12', '3.39', '0.70', '43.34', '38.63', '4.63'] ['3.64', '0.00', '2.13', '2.72', '0.00', '0.00', '0.06'] ['-179.84', '146.07', '-92.17', '-87.03', '-126.79', '108.77', '54.86'] ['O11,C1', 'O12,C1', 'CB1,CG1', 'CG1,CD1', 'OE1,CD1', 'CA2,C2', 'O31,C3'] ['7201', '7199', '3419', '2693', '10000', '3516', '9832'] ['1.22', '1.30', '1.52', '1.51', '1.23', '1.52', '1.22'] ['0.03', '0.03', '0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['2.79', '-2.59', '-2.67', '-3.01', '2.13', '3.01', '3.57'] ['1.30', '1.22', '1.44', '1.45', '1.27', '1.60', '1.34'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'O2,C2,CA2', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '372', '2669', '471', '1899', '746', '3515', '1637', '655', '303', '9832'] ['113.38', '113.04', '122.02', '115.83', '122.95', '121.65', '120.45', '122.99', '121.37', '112.74', '123.30'] ['3.41', '2.23', '1.83', '1.73', '1.69', '2.57', '2.10', '2.15', '2.48', '3.47', '2.49'] ['0.07', '9.22', '0.01', '0.28', '0.19', '1.58', '0.12', '0.74', '0.10', '0.36', '0.00'] ['2.72', '8.05', '-2.21', '-2.45', '4.43', '4.92', '-5.34', '-3.96', '2.16', '3.95', '-4.23'] ['122.66', '131.01', '117.97', '111.58', '130.43', '134.30', '109.21', '114.50', '126.72', '126.48', '112.76'] yes ['CA1'] ['WRONG HAND'] Fail GSH -385144 248 4MF6__B__GSH 0.99 0.051 9.07 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.062;0.056;0.037;0.07;0.049;0.06;0.05;0.061;0.073;0.037;0.076;0.025;0.033;0.027;0.03;0.047;0.043;0.042;0.051;0.051;0.045;0.046;0.063;0.066;0.055;0.062;0.074;0.059;0.065;0.069;0.067;0.051;0.059;0.058;0.057;0.054;0.05;0.035;0.043;0.074;0.057;0.05;0.069;0.059;0.163 -0.316;-0.471;-1.396;-0.176;-0.681;-0.286;-0.887;-0.838;-0.126;-1.318;-0.353;-1.636;-1.006;-1.122;-1.164;-1.066;-1.017;-0.823;-0.64;-0.64;-1.123;-1.182;-0.342;-0.18;-0.605;-0.728;-0.094;-0.308;-0.207;-0.345;-0.406;-0.854;-0.629;-0.521;-0.354;-0.422;-0.651;-0.853;-0.924;0.035;-0.461;-0.661;-0.073;nan;nan 0.996;0.997;0.993;0.988;0.997;0.998;0.995;0.997;0.996;0.994;0.98;0.995;0.991;0.995;0.995;0.986;0.996;0.996;0.993;0.987;0.992;0.997;0.995;0.994;0.995;0.996;0.997;0.997;0.996;0.997;0.995;0.996;0.995;0.998;0.997;0.995;0.993;0.996;0.994;0.997;0.994;0.987;0.965;0.983;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.68;8.16;7.59;8.25;8.37;8.2;9.22;8.75;9.1;8.74;9.61;9.91;7.81;8.14;8.39;8.42;8.95;8.67;9.24;8.92;9.77;7.33;7.85;8.47;9.92;8.39;9.44;7.82;8.13;8.46;9.17;9.31;9.84;9.83;10.32;10.76;11.78;12.62;15.76;14.5;9.08;11.37;11.61;11.95;12.78;14.91;14.35;15.58;14.41;14.33;14.1;8.57;9.26;8.48;11.38;10.46;12.2;10.23;9.13;9.95;10.55;11.8;11.81;10.55;10.17;7.69;7.53;7.28;8.28;8.0;7.68;7.66;8.44;7.95;7.96;8.18;7.96;8.31;8.55;7.46;7.44;7.49;7.85;7.54;7.63;8.13;7.39;7.88;7.33;7.78;7.87;9.14;8.69;7.64;7.79;8.23;9.05;9.16;8.66;8.78;8.53;8.49;7.0;7.77;7.42;7.74;8.13;7.21;7.57;7.61;7.55;7.24;7.66;7.79;7.8;7.45;7.79;7.86;7.78;7.56;7.58;7.67;7.68;7.76;7.53;7.52;7.71;8.26;7.83;8.72;8.42;7.7;7.58;7.94;8.74;8.55;8.73;8.48;8.37;8.22;10.08;9.67;11.69;14.58;10.14;11.57;10.28;10.34;10.53;10.84;11.27;11.69;11.41;10.34;10.49;10.51;11.45;13.97;12.65;15.08;17.0;23.64;29.93;28.7;45.87;48.77;36.53;12.06;14.51;16.6;17.87;21.98;20.43;31.46;34.03;27.55;42.64;48.05;33.4;36.53;13.91;14.15;14.2;14.33;15.91;13.37;14.74;14.13;14.15;14.62;14.29;14.26;14.87;15.68;15.62;14.53;14.06;14.27;14.21;12.41;13.92;13.42;10.85;11.92;15.39;19.39;34.31;16.36;14.32;13.92;16.95;16.03;15.53;16.57;11.16;11.19;9.77;10.99;10.33;11.84;13.2;11.97;11.39;11.21;11.27;10.66;10.1;10.11;10.69;10.77;10.37;10.9;10.73;12.33;11.91;10.53;10.05;10.14;10.66;10.91;10.95;11.62;11.76;11.22;11.69;12.26;13.95;14.18;18.01;19.45;20.19;11.24;12.89;14.03;15.36;15.83;19.62;18.65;19.85;18.35;19.0;15.34;9.68;9.43;9.23;9.09;9.61;8.65;9.08;8.71;9.49;8.9;8.99;9.75;9.39;9.48;9.28;9.11;9.06;9.25;8.93;9.0;8.76;8.41;8.74;8.57;8.16;8.02;8.22;8.1;8.74;9.01;8.36;8.14;8.2;8.36;8.88;8.77;8.07;8.66;8.22;8.27;9.09;8.94;8.81;9.23;8.53;8.46;8.8;9.22;8.16;8.6;8.95;8.97;9.48;10.31;12.36;8.24;8.43;8.68;9.87;9.39;8.84;8.61;7.94;7.94;7.24;8.12;8.56;10.63;14.42;15.71;19.36;7.98;8.29;8.57;8.33;10.78;10.15;13.4;14.63;14.83;16.55;18.82;20.29;18.15;7.43;7.53;7.46;7.84;8.3;9.2;10.28;10.52;7.68;7.74;8.34;9.38;9.02;9.83;9.99;9.76;10.64;9.72;10.17;7.36;7.28;7.37;7.93;8.29;7.99;7.48;7.84;8.08;8.12;8.08;8.11;7.59;7.48;7.37;7.57;7.25;7.89;8.58;7.52;7.64;8.62;8.47;8.64;7.12;7.57;7.18;7.97;7.97;8.46;9.01;10.77;11.13;12.25;12.77;7.42;7.78;7.97;7.96;9.44;10.42;10.91;11.31;12.05;6.99;7.17;6.93;7.49;7.53;7.96;7.73;8.32;8.37;7.36;7.28;7.71;7.68;8.18;7.95;6.91;7.49;7.07;7.56;7.76;7.51;7.1;7.39;7.83;7.79;7.34;7.3;7.51;7.87;8.37;7.28;7.63;7.67;7.73;7.97;7.93;8.27;8.5;7.68;7.99;8.59;8.64;8.61;7.25;7.25;7.42;7.94;7.11;7.33;8.05;7.68;7.31;7.58;7.32;7.25;7.25;8.0;7.92;8.04;7.67;7.87;7.96;7.28;7.58;7.61;8.55;7.77;8.23;9.09;9.96;7.46;8.02;7.93;7.79;8.23;9.22;9.14;9.2;9.35;9.76;9.29;7.74;7.58;6.97;7.4;8.17;9.0;8.6;7.86;7.56;8.12;8.77;8.88;8.9;8.76;8.77;8.6;7.03;6.77;6.81;7.44;7.39;7.53;7.22;7.49;7.98;7.23;7.01;7.22;7.56;7.68;7.58;7.8;7.8;7.16;6.95;6.58;7.38;6.88;7.31;7.9;8.65;7.07;7.16;7.05;7.24;7.34;7.27;8.38;8.51;8.46;7.08;7.35;7.9;9.9;7.01;7.51;7.45;7.04;7.65;7.18;7.6;7.07;7.66;7.65;7.56;7.55;7.44;8.17;8.49;9.17;7.37;7.63;8.41;8.49;8.74;8.94;7.76;7.8;7.54;8.24;7.81;8.98;7.64;9.4;8.58;7.68;8.17;8.05;8.95;8.1;8.87;9.61;9.76;10.35;7.84;8.16;8.36;8.28;9.1;8.85;9.83;10.0;7.63;7.4;7.58;7.54;8.44;7.68;7.67;8.2;8.45;8.34;7.04;7.56;7.91;8.02;7.78;7.49;7.87;7.49;8.38;8.47;8.34;9.75;10.47;10.07;7.38;7.62;7.49;7.75;7.89;8.11;8.48;9.67;11.15;10.13;9.1;10.4;8.98;10.1;11.89;14.9;16.16;17.89;9.58;10.1;11.12;13.14;14.55;16.67;10.8;12.04;12.36;15.71;14.18;16.74;15.19;15.96;17.33;17.53;14.59;20.63;12.02;12.36;13.83;14.27;14.21;15.11;17.84;14.01;15.2;25.03;21.65;24.53;21.41;32.94;20.55;18.11;14.11;15.79;12.11;10.55;9.39;11.55;11.25;14.19;9.32;10.25;9.23;9.84;9.9;23.43;24.74;20.63;20.24;20.0;20.0;16.44;12.64;10.8;11.05;13.31;9.45;10.14;10.0;19.0;26.38;26.05;23.7;30.51;32.44;30.51;26.55;31.76;29.63;30.28;29.1;28.79;28.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;9;5;8;10;8;8;12;12;9;9;10;9;12;9;9;9;10;9;8;6;12;10;7;5;6;9;9;8;10;9;5;5;8;5;10;6;15;9;13;20;9 12;6;8;7;8;4;7;9;7;7;11;11;8;8;9;8;11;8;8;8;9;8;7;5;11;9;6;4;5;8;8;7;9;8;4;4;7;4;9;5;14;8;12;20;9 12;6;8;7;8;4;7;9;7;7;11;11;8;8;9;8;11;8;8;8;9;8;7;5;11;9;6;4;5;8;8;7;9;8;4;4;7;4;9;5;14;8;12;20;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;P;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF6_A:TYR.46-.;4MF6_A:SER.47-.;4MF6_A:LEU.48-.;4MF6_A:PRO.51-.;4MF6_A:ASN.52-.;4MF6_A:GLY.53-.;4MF6_A:VAL.54-.;4MF6_A:LYS.55-.;4MF6_A:VAL.56-.;4MF6_A:VAL.72-.;4MF6_A:ARG.73-.;4MF6_A:PHE.74-.;4MF6_A:ASN.77-.;4MF6_A:ASP.78-.;4MF6_A:GLN.79-.;4MF6_A:LEU.80-.;4MF6_A:PHE.84-.;4MF6_A:ASN.88-.;4MF6_A:ASN.90-.;4MF6_A:ASN.91-.;4MF6_A:LYS.92-.;4MF6_A:ILE.93-.;4MF6_A:PRO.94-.;4MF6_A:ALA.95-.;4MF6_A:PHE.110-.;4MF6_A:GLU.111-.;4MF6_A:SER.112-.;4MF6_A:GLY.113-.;4MF6_A:ALA.114-.;4MF6_A:ILE.115-.;4MF6_A:LEU.116-.;4MF6_A:VAL.141-.;4MF6_A:GLN.144-.;4MF6_A:MET.145-.;4MF6_A:GLY.146-.;4MF6_A:GLY.149-.;4MF6_A:PRO.150-.;4MF6_A:GLY.153-.;4MF6_A:GLN.154-.;4MF6_A:ALA.207-.;4MF6_A:TRP.211-.;4MF6_A:ASN.214-.;4MF6_A:TYR.219-.;4MF6_C:GSH..-.;4MF6_D:BEZ..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 34.0 20.0 0.0 False 7.62;6.94;6.78;7.97;7.32;8.01;7.78;8.3;9.02;7.71;7.76;7.95;8.81;9.43;12.74;8.81;10.03;11.33;14.45;12.64;7.45;7.56;6.97;9.81;8.05;7.92;8.08;7.71;8.8;9.98;9.65;8.78;10.25;9.99 7.619999885559082;6.940000057220459;6.779999732971191;7.970000267028809;7.320000171661377;8.010000228881836;7.779999732971191;8.300000190734863;9.020000457763672;7.710000038146973;7.759999752044678;7.950000286102295;8.8100004196167;9.429999351501465;12.739999771118164;8.8100004196167;10.029999732971191;11.329999923706055;14.449999809265137;12.640000343322754;7.450000286102295;7.559999942779541;6.970000267028809;9.8100004196167;8.050000190734863;7.920000076293945;8.079999923706055;7.710000038146973;8.800000190734863;9.979999542236328;9.65000057220459;8.779999732971191;10.25;9.989999771118164 7.960000038146973;7.970000267028809;7.950000286102295;7.800000190734863;7.950000286102295;8.110000610351562;8.3100004196167;8.800000190734863;9.224999904632568;9.224999904632568;10.170000076293945;10.369999885559082;10.029999732971191;10.140000343322754;9.994999885559082;11.299999713897705;11.595000267028809;12.010000228881836;11.620000839233398;13.130000114440918;7.970000267028809;7.779999732971191;8.050000190734863;8.295000076293945;8.045000076293945;8.289999961853027;8.289999961853027;8.855000019073486;10.279999732971191;10.630000114440918;10.145000457763672;11.620000839233398;12.120000839233398;10.869999885559082 False 34.0 20.0 0.0 0.3437628746032715 0.8405361175537109 1.2 0.1311 0.1122 1.78 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 4.58 4322.0 0.9355640952012844 16.27886178430699 11.220000267028809 1.2 1.2 2.300 4MF6 True 0.0189 False True 4MF6_GSH_B 4mf6 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.2 4mf6__1__1.A_2.A__1.B_1.C_1.D 4mf6 1 holo 73 28 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.B;1.C;1.D A;A;A 2;2;3 4mf6__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -3.9067999999999996;9.838399999999998;-9.66985 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 31 15 1.A_93_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_112_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_211_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_90_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_181_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.E;1.C;1.E A;A;A 4;2;4 1.A_93_76;1.A_90_73;1.A_92_75;1.A_111_94;1.A_52_35;1.A_79_62;1.A_211_194;1.A_55_38;1.A_112_95;2.A_181_164 1.A_48_31;1.A_50_33;1.A_51_34;1.A_52_35;1.A_53_36;1.A_55_38;1.A_74_57;1.A_79_62;1.A_80_63;1.A_84_67;1.A_88_71;1.A_90_73;1.A_91_74;1.A_92_75;1.A_93_76;1.A_94_77;1.A_110_93;1.A_111_94;1.A_112_95;1.A_113_96;1.A_115_98;1.A_144_127;1.A_145_128;1.A_149_132;1.A_150_133;1.A_211_194;2.A_142_125;2.A_143_126;2.A_146_129;2.A_147_130;2.A_181_164 14.0 1.16 18.0 0.72 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.30'] ['22.36'] ['0.22'] ['4.15'] ['141.65'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-3.03', '-2.59'] ['1.20', '1.22'] Pass GSH -385145 249 4MF6__C__GSH 0.983 0.059 15.59 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.037;0.07;0.049;0.06;0.05;0.061;0.025;0.03;0.047;0.051;0.051;0.045;0.046;0.063;0.062;0.074;0.059;0.059;0.058;0.057;0.055;0.044;0.054;0.05;0.05;0.052;0.035;0.043;0.034;0.032;0.043;0.038;0.047;0.086;0.057;0.05;0.037;0.069;0.051;0.163 -1.396;-0.176;-0.681;-0.286;-0.887;-0.838;-1.636;-1.164;-1.066;-0.64;-0.64;-1.123;-1.182;-0.342;-0.728;-0.094;-0.308;-0.629;-0.521;-0.354;-0.399;-1.255;-0.422;-0.651;-0.714;-0.708;-0.853;-0.924;-1.495;-0.921;-1.017;-1.189;-0.88;0.517;-0.461;-0.661;-1.223;-0.073;nan;nan 0.993;0.988;0.997;0.998;0.995;0.997;0.995;0.995;0.986;0.993;0.987;0.992;0.997;0.995;0.996;0.997;0.997;0.995;0.998;0.997;0.998;0.992;0.995;0.993;0.997;0.995;0.996;0.994;0.995;0.996;0.986;0.992;0.982;0.93;0.994;0.987;0.992;0.965;0.99;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.84;9.83;10.32;10.76;11.78;12.62;15.76;14.5;9.08;11.37;11.61;11.95;12.78;14.91;14.35;15.58;14.41;14.33;14.1;8.57;9.26;8.48;11.38;10.46;12.2;10.23;9.13;9.95;10.55;11.8;11.81;10.55;10.17;7.69;7.53;7.28;8.28;8.0;7.68;7.66;8.44;7.95;7.96;8.18;7.96;8.31;8.55;7.46;7.44;7.49;7.85;7.54;7.63;8.13;7.39;7.88;7.33;7.78;7.87;9.14;8.69;7.64;7.79;8.23;9.05;9.16;8.66;8.78;8.53;8.49;7.0;7.77;7.42;7.74;8.13;7.21;7.57;7.61;7.55;7.24;7.66;7.79;7.8;7.45;7.79;7.86;7.78;7.56;7.58;7.67;7.68;7.76;13.91;14.15;14.2;14.33;15.91;13.37;14.74;14.13;14.15;14.62;14.29;14.26;14.87;15.68;15.62;14.53;14.06;14.27;14.21;12.41;10.1;10.11;10.69;10.77;10.37;10.9;10.73;12.33;11.91;10.53;10.05;10.14;10.66;10.91;10.95;11.62;11.76;11.22;11.69;12.26;13.95;14.18;18.01;19.45;20.19;11.24;12.89;14.03;15.36;15.83;19.62;18.65;19.85;18.35;19.0;15.34;8.88;8.77;8.07;8.66;8.22;8.27;9.09;8.94;8.81;9.23;8.53;8.46;8.8;9.22;8.16;8.6;8.95;8.97;9.48;10.31;12.36;8.24;8.43;8.68;9.87;9.39;8.84;8.61;7.94;7.94;7.24;8.12;8.56;10.63;14.42;15.71;19.36;7.98;8.29;8.57;8.33;10.78;10.15;13.4;14.63;14.83;16.55;18.82;20.29;18.15;7.43;7.53;7.46;7.84;8.3;9.2;10.28;10.52;7.68;7.74;8.34;9.38;9.02;9.83;9.99;9.76;10.64;9.72;10.17;7.36;7.28;7.37;7.93;8.29;7.99;7.48;7.84;8.08;8.12;8.08;8.11;7.59;7.48;6.99;7.17;6.93;7.49;7.53;7.96;7.73;8.32;8.37;7.36;7.28;7.71;7.68;8.18;7.95;6.91;7.49;7.07;7.56;7.76;7.51;7.1;7.39;7.83;7.79;7.34;7.3;7.51;7.87;8.37;7.28;7.63;7.67;7.03;6.77;6.81;7.44;7.39;7.53;7.22;7.49;7.98;7.23;7.01;7.22;7.56;7.68;7.58;7.8;7.8;7.16;6.95;6.58;7.38;6.88;7.31;7.9;8.65;7.07;7.16;7.05;7.24;7.34;7.27;8.38;8.51;8.46;7.08;7.35;7.9;9.9;7.01;7.51;7.45;6.93;7.35;6.98;7.54;7.09;7.52;7.49;6.91;7.2;6.81;7.72;7.97;9.35;8.39;11.13;7.42;7.62;8.06;8.74;9.35;8.53;8.26;8.45;10.76;10.66;9.56;7.04;7.65;7.18;7.6;7.07;7.66;7.65;7.56;7.55;7.44;8.17;8.49;9.17;7.37;7.63;8.41;8.49;8.74;8.94;7.76;7.8;7.19;7.79;6.99;7.93;7.97;8.82;10.49;12.45;7.69;8.06;8.09;8.09;8.5;8.79;11.81;10.51;11.77;7.69;7.62;7.35;8.19;7.51;7.39;8.02;7.79;8.13;8.23;8.16;7.54;7.35;7.78;7.52;7.95;7.71;7.99;8.16;8.11;7.54;8.24;7.81;8.98;7.64;9.4;8.58;7.68;8.17;8.05;8.95;8.1;8.87;9.61;9.76;10.35;7.84;8.16;8.36;8.28;9.1;8.85;9.83;10.0;8.46;8.42;8.83;10.19;8.77;9.56;10.94;10.33;8.34;8.85;8.92;8.91;9.59;10.64;10.23;10.67;10.33;10.26;10.81;10.08;11.3;11.37;12.92;9.78;11.21;12.24;11.04;10.96;10.72;12.8;11.71;12.29;13.78;12.04;15.5;12.6;14.18;11.26;12.16;13.13;12.1;15.24;12.47;14.72;12.82;14.89;9.41;10.49;10.51;13.91;10.12;9.79;11.2;9.78;12.8;10.83;12.1;9.77;10.6;10.03;10.32;10.85;10.28;13.25;10.7;11.72;14.69;15.5;17.42;23.54;16.4;18.12;23.55;24.88;30.61;35.48;39.02;14.47;17.08;17.03;16.07;23.25;22.14;29.45;34.15;28.14;16.84;22.69;20.8;28.83;20.65;19.89;20.33;21.05;21.38;21.95;25.06;29.04;16.46;20.38;21.43;19.43;20.89;21.16;21.03;22.12;22.44;7.04;7.56;7.91;8.02;7.78;7.49;7.87;7.49;8.38;8.47;8.34;9.75;10.47;10.07;7.38;7.62;7.49;7.75;7.89;8.11;8.48;9.67;11.15;10.13;9.1;10.4;8.98;10.1;11.89;14.9;16.16;17.89;9.58;10.1;11.12;13.14;14.55;16.67;12.91;13.13;11.38;12.7;15.67;15.93;19.58;16.97;20.48;21.59;19.16;13.52;13.52;15.28;15.89;19.12;17.24;19.44;21.03;20.11;10.8;12.04;12.36;15.71;14.18;16.74;15.19;15.96;17.33;17.53;14.59;20.63;12.02;12.36;13.83;14.27;14.21;15.11;17.84;14.01;15.2;7.62;6.94;6.78;7.97;7.32;8.01;7.78;8.3;9.02;7.71;7.76;7.95;8.81;9.43;12.74;8.81;10.03;11.33;14.45;12.64;7.45;7.56;6.97;9.81;8.05;7.92;8.08;7.71;8.8;9.98;9.65;8.78;10.25;9.99;19.0;26.38;26.05;23.7;30.51;32.44;30.51;26.55;31.76;29.63;30.28;29.1;28.79;28.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;9;5;8;10;12;10;9;9;9;10;9;8;10;7;5;10;9;5;5;9;5;8;9;12;5;10;9;5;12;12;12;13;15;9;12;13;20;9 8;7;8;4;7;9;11;9;8;8;8;9;8;7;9;6;4;9;8;4;4;8;4;7;8;11;4;9;8;4;11;11;11;12;14;8;11;12;20;9 8;7;8;4;7;9;11;9;8;8;8;9;8;7;9;6;4;9;8;4;4;8;4;7;8;11;4;9;8;4;11;11;11;12;14;8;11;12;20;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF6_A:LEU.48-.;4MF6_A:PRO.51-.;4MF6_A:ASN.52-.;4MF6_A:GLY.53-.;4MF6_A:VAL.54-.;4MF6_A:LYS.55-.;4MF6_A:PHE.74-.;4MF6_A:GLN.79-.;4MF6_A:LEU.80-.;4MF6_A:ASN.90-.;4MF6_A:ASN.91-.;4MF6_A:LYS.92-.;4MF6_A:ILE.93-.;4MF6_A:PRO.94-.;4MF6_A:GLU.111-.;4MF6_A:SER.112-.;4MF6_A:GLY.113-.;4MF6_A:GLN.144-.;4MF6_A:MET.145-.;4MF6_A:GLY.146-.;4MF6_A:GLY.147-.;4MF6_A:ILE.148-.;4MF6_A:GLY.149-.;4MF6_A:PRO.150-.;4MF6_A:MET.151-.;4MF6_A:PHE.152-.;4MF6_A:GLY.153-.;4MF6_A:GLN.154-.;4MF6_A:LEU.155-.;4MF6_A:GLY.156-.;4MF6_A:PHE.157-.;4MF6_A:PHE.158-.;4MF6_A:PHE.161-.;4MF6_A:TYR.166-.;4MF6_A:TRP.211-.;4MF6_A:ASN.214-.;4MF6_A:PHE.218-.;4MF6_A:TYR.219-.;4MF6_B:GSH..-.;4MF6_D:BEZ..-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 25.03;21.65;24.53;21.41;32.94;20.55;18.11;14.11;15.79;12.11;10.55;9.39;11.55;11.25;14.19;9.32;10.25;9.23;9.84;9.9;23.43;24.74;20.63;20.24;20.0;20.0;16.44;12.64;10.8;11.05;13.31;9.45;10.14;10.0 25.030000686645508;21.649999618530273;24.530000686645508;21.40999984741211;32.94000244140625;20.549999237060547;18.110000610351562;14.110000610351562;15.789999961853027;12.110000610351562;10.550000190734863;9.390000343322754;11.550000190734863;11.25;14.190000534057617;9.320000648498535;10.25;9.229999542236328;9.84000015258789;9.899999618530273;23.43000030517578;24.740001678466797;20.630001068115234;20.240001678466797;20.0;20.0;16.440000534057617;12.640000343322754;10.800000190734863;11.050000190734863;13.3100004196167;9.449999809265137;10.140000343322754;10.0 14.625000476837158;14.200000286102295;14.775000095367432;14.110000610351562;16.494999885559082;15.014999866485596;14.519999980926514;12.620000839233398;11.855000019073486;12.110000610351562;10.464999675750732;9.964999675750732;9.949999809265137;10.550000190734863;11.075000286102295;9.229999542236328;8.47499942779541;8.070000171661377;7.960000038146973;7.990000009536743;14.25;15.239999771118164;12.739999771118164;14.279999732971191;16.06999969482422;14.630000114440918;14.449999809265137;12.40999984741211;10.145000457763672;9.869999885559082;10.550000190734863;9.394999980926514;8.464999675750732;8.779999732971191 False 34.0 20.0 0.0 0.3033359050750732 0.8405361175537109 1.2 0.1311 0.1122 1.78 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 4.58 4322.0 0.9355640952012844 16.27886178430699 11.220000267028809 1.2 1.2 2.300 4MF6 True 0.0189 False True 4MF6_GSH_C 4mf6 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.2 4mf6__1__1.A_2.A__1.B_1.C_1.D 4mf6 1 holo 73 28 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.B;1.C;1.D A;A;A 2;2;3 4mf6__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -0.31025;7.153449999999999;-12.084 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 9 1.A_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.A_211_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_219_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_157_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_174_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_174_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_178_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.E;1.B;1.D;1.E A;A;A;A 4;2;3;4 2.A_178_161;2.A_174_157;1.A_92_75;1.A_52_35;1.A_211_194;1.A_157_140;1.A_219_202 1.A_50_33;1.A_51_34;1.A_52_35;1.A_53_36;1.A_55_38;1.A_74_57;1.A_79_62;1.A_91_74;1.A_92_75;1.A_93_76;1.A_144_127;1.A_145_128;1.A_148_131;1.A_149_132;1.A_150_133;1.A_151_134;1.A_152_135;1.A_153_136;1.A_154_137;1.A_157_140;1.A_161_144;1.A_211_194;1.A_214_197;1.A_219_202;2.A_146_129;2.A_150_133;2.A_151_134;2.A_174_157;2.A_178_161;2.A_181_164 14.0 1.56 18.0 1.09 23.0 ['OE1,CD1', 'O2,C2', 'O32,C3'] ['10000', '10000', '9831'] ['1.23', '1.23', '1.30'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.88', '-2.86', '-3.31'] ['1.17', '1.17', '1.19'] ['CB1,CA1,N1'] ['31'] ['110.17'] ['2.62'] ['0.23'] ['-2.08'] ['104.71'] Pass GSH -385147 251 4MF6__B__GSH 0.99 0.051 9.07 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.062;0.056;0.037;0.07;0.049;0.06;0.05;0.061;0.073;0.037;0.076;0.025;0.033;0.027;0.03;0.047;0.043;0.042;0.051;0.051;0.045;0.046;0.063;0.066;0.055;0.062;0.074;0.059;0.065;0.069;0.067;0.051;0.059;0.058;0.057;0.054;0.05;0.035;0.043;0.074;0.057;0.05;0.069;0.059;0.163 -0.316;-0.471;-1.396;-0.176;-0.681;-0.286;-0.887;-0.838;-0.126;-1.318;-0.353;-1.636;-1.006;-1.122;-1.164;-1.066;-1.017;-0.823;-0.64;-0.64;-1.123;-1.182;-0.342;-0.18;-0.605;-0.728;-0.094;-0.308;-0.207;-0.345;-0.406;-0.854;-0.629;-0.521;-0.354;-0.422;-0.651;-0.853;-0.924;0.035;-0.461;-0.661;-0.073;nan;nan 0.996;0.997;0.993;0.988;0.997;0.998;0.995;0.997;0.996;0.994;0.98;0.995;0.991;0.995;0.995;0.986;0.996;0.996;0.993;0.987;0.992;0.997;0.995;0.994;0.995;0.996;0.997;0.997;0.996;0.997;0.995;0.996;0.995;0.998;0.997;0.995;0.993;0.996;0.994;0.997;0.994;0.987;0.965;0.983;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;9;5;8;10;8;8;12;12;9;9;10;9;12;9;9;9;10;9;8;6;12;10;7;5;6;9;9;8;10;9;5;5;8;5;10;6;15;9;13;20;9 12;6;8;7;8;4;7;9;7;7;11;11;8;8;9;8;11;8;8;8;9;8;7;5;11;9;6;4;5;8;8;7;9;8;4;4;7;4;9;5;14;8;12;20;9 12;6;8;7;8;4;7;9;7;7;11;11;8;8;9;8;11;8;8;8;9;8;7;5;11;9;6;4;5;8;8;7;9;8;4;4;7;4;9;5;14;8;12;20;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;P;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF6_A:TYR.46-.;4MF6_A:SER.47-.;4MF6_A:LEU.48-.;4MF6_A:PRO.51-.;4MF6_A:ASN.52-.;4MF6_A:GLY.53-.;4MF6_A:VAL.54-.;4MF6_A:LYS.55-.;4MF6_A:VAL.56-.;4MF6_A:VAL.72-.;4MF6_A:ARG.73-.;4MF6_A:PHE.74-.;4MF6_A:ASN.77-.;4MF6_A:ASP.78-.;4MF6_A:GLN.79-.;4MF6_A:LEU.80-.;4MF6_A:PHE.84-.;4MF6_A:ASN.88-.;4MF6_A:ASN.90-.;4MF6_A:ASN.91-.;4MF6_A:LYS.92-.;4MF6_A:ILE.93-.;4MF6_A:PRO.94-.;4MF6_A:ALA.95-.;4MF6_A:PHE.110-.;4MF6_A:GLU.111-.;4MF6_A:SER.112-.;4MF6_A:GLY.113-.;4MF6_A:ALA.114-.;4MF6_A:ILE.115-.;4MF6_A:LEU.116-.;4MF6_A:VAL.141-.;4MF6_A:GLN.144-.;4MF6_A:MET.145-.;4MF6_A:GLY.146-.;4MF6_A:GLY.149-.;4MF6_A:PRO.150-.;4MF6_A:GLY.153-.;4MF6_A:GLN.154-.;4MF6_A:ALA.207-.;4MF6_A:TRP.211-.;4MF6_A:ASN.214-.;4MF6_A:TYR.219-.;4MF6_C:GSH..-.;4MF6_D:BEZ..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 34.0 20.0 0.0 False 7.62;6.94;6.78;7.97;7.32;8.01;7.78;8.3;9.02;7.71;7.76;7.95;8.81;9.43;12.74;8.81;10.03;11.33;14.45;12.64;7.45;7.56;6.97;9.81;8.05;7.92;8.08;7.71;8.8;9.98;9.65;8.78;10.25;9.99 7.619999885559082;6.940000057220459;6.779999732971191;7.970000267028809;7.320000171661377;8.010000228881836;7.779999732971191;8.300000190734863;9.020000457763672;7.710000038146973;7.759999752044678;7.950000286102295;8.8100004196167;9.429999351501465;12.739999771118164;8.8100004196167;10.029999732971191;11.329999923706055;14.449999809265137;12.640000343322754;7.450000286102295;7.559999942779541;6.970000267028809;9.8100004196167;8.050000190734863;7.920000076293945;8.079999923706055;7.710000038146973;8.800000190734863;9.979999542236328;9.65000057220459;8.779999732971191;10.25;9.989999771118164 7.960000038146973;7.970000267028809;7.950000286102295;7.800000190734863;7.950000286102295;8.110000610351562;8.3100004196167;8.800000190734863;9.224999904632568;9.224999904632568;10.170000076293945;10.369999885559082;10.029999732971191;10.140000343322754;9.994999885559082;11.299999713897705;11.595000267028809;12.010000228881836;11.620000839233398;13.130000114440918;7.970000267028809;7.779999732971191;8.050000190734863;8.295000076293945;8.045000076293945;8.289999961853027;8.289999961853027;8.855000019073486;10.279999732971191;10.630000114440918;10.145000457763672;11.620000839233398;12.120000839233398;10.869999885559082 False 34.0 20.0 0.0 0.3437628746032715 0.8405361175537109 1.2 0.1311 0.1122 1.78 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 4.58 4322.0 0.9355640952012844 16.27886178430699 11.220000267028809 1.2 1.2 2.300 4MF6 True 0.0189 False True 4MF6_GSH_B 4mf6 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.2 4mf6__1__1.A_2.A__2.B_2.C_2.D 4mf6 1 holo 73 28 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.B;2.C;2.D A;A;A 2;2;3 4mf6__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -9.838399999999998;3.9067999999999996;-29.628750000000004 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 31 15 2.A_93_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_112_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_92_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_92_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_211_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.A_90_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_181_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.C;2.E;1.E A;A;A 2;4;4 2.A_92_75;2.A_211_194;2.A_79_62;2.A_112_95;2.A_111_94;2.A_52_35;2.A_90_73;2.A_93_76;2.A_55_38;1.A_181_164 1.A_142_125;1.A_143_126;1.A_146_129;1.A_147_130;1.A_181_164;2.A_48_31;2.A_50_33;2.A_51_34;2.A_52_35;2.A_53_36;2.A_55_38;2.A_74_57;2.A_79_62;2.A_80_63;2.A_84_67;2.A_88_71;2.A_90_73;2.A_91_74;2.A_92_75;2.A_93_76;2.A_94_77;2.A_110_93;2.A_111_94;2.A_112_95;2.A_113_96;2.A_115_98;2.A_144_127;2.A_145_128;2.A_149_132;2.A_150_133;2.A_211_194 14.0 1.16 18.0 0.72 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.30'] ['22.36'] ['0.22'] ['4.15'] ['141.65'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-3.03', '-2.59'] ['1.20', '1.22'] Pass GSH -385148 252 4MF6__C__GSH 0.983 0.059 15.59 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.037;0.07;0.049;0.06;0.05;0.061;0.025;0.03;0.047;0.051;0.051;0.045;0.046;0.063;0.062;0.074;0.059;0.059;0.058;0.057;0.055;0.044;0.054;0.05;0.05;0.052;0.035;0.043;0.034;0.032;0.043;0.038;0.047;0.086;0.057;0.05;0.037;0.069;0.051;0.163 -1.396;-0.176;-0.681;-0.286;-0.887;-0.838;-1.636;-1.164;-1.066;-0.64;-0.64;-1.123;-1.182;-0.342;-0.728;-0.094;-0.308;-0.629;-0.521;-0.354;-0.399;-1.255;-0.422;-0.651;-0.714;-0.708;-0.853;-0.924;-1.495;-0.921;-1.017;-1.189;-0.88;0.517;-0.461;-0.661;-1.223;-0.073;nan;nan 0.993;0.988;0.997;0.998;0.995;0.997;0.995;0.995;0.986;0.993;0.987;0.992;0.997;0.995;0.996;0.997;0.997;0.995;0.998;0.997;0.998;0.992;0.995;0.993;0.997;0.995;0.996;0.994;0.995;0.996;0.986;0.992;0.982;0.93;0.994;0.987;0.992;0.965;0.99;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.84;9.83;10.32;10.76;11.78;12.62;15.76;14.5;9.08;11.37;11.61;11.95;12.78;14.91;14.35;15.58;14.41;14.33;14.1;8.57;9.26;8.48;11.38;10.46;12.2;10.23;9.13;9.95;10.55;11.8;11.81;10.55;10.17;7.69;7.53;7.28;8.28;8.0;7.68;7.66;8.44;7.95;7.96;8.18;7.96;8.31;8.55;7.46;7.44;7.49;7.85;7.54;7.63;8.13;7.39;7.88;7.33;7.78;7.87;9.14;8.69;7.64;7.79;8.23;9.05;9.16;8.66;8.78;8.53;8.49;7.0;7.77;7.42;7.74;8.13;7.21;7.57;7.61;7.55;7.24;7.66;7.79;7.8;7.45;7.79;7.86;7.78;7.56;7.58;7.67;7.68;7.76;13.91;14.15;14.2;14.33;15.91;13.37;14.74;14.13;14.15;14.62;14.29;14.26;14.87;15.68;15.62;14.53;14.06;14.27;14.21;12.41;10.1;10.11;10.69;10.77;10.37;10.9;10.73;12.33;11.91;10.53;10.05;10.14;10.66;10.91;10.95;11.62;11.76;11.22;11.69;12.26;13.95;14.18;18.01;19.45;20.19;11.24;12.89;14.03;15.36;15.83;19.62;18.65;19.85;18.35;19.0;15.34;8.88;8.77;8.07;8.66;8.22;8.27;9.09;8.94;8.81;9.23;8.53;8.46;8.8;9.22;8.16;8.6;8.95;8.97;9.48;10.31;12.36;8.24;8.43;8.68;9.87;9.39;8.84;8.61;7.94;7.94;7.24;8.12;8.56;10.63;14.42;15.71;19.36;7.98;8.29;8.57;8.33;10.78;10.15;13.4;14.63;14.83;16.55;18.82;20.29;18.15;7.43;7.53;7.46;7.84;8.3;9.2;10.28;10.52;7.68;7.74;8.34;9.38;9.02;9.83;9.99;9.76;10.64;9.72;10.17;7.36;7.28;7.37;7.93;8.29;7.99;7.48;7.84;8.08;8.12;8.08;8.11;7.59;7.48;6.99;7.17;6.93;7.49;7.53;7.96;7.73;8.32;8.37;7.36;7.28;7.71;7.68;8.18;7.95;6.91;7.49;7.07;7.56;7.76;7.51;7.1;7.39;7.83;7.79;7.34;7.3;7.51;7.87;8.37;7.28;7.63;7.67;7.03;6.77;6.81;7.44;7.39;7.53;7.22;7.49;7.98;7.23;7.01;7.22;7.56;7.68;7.58;7.8;7.8;7.16;6.95;6.58;7.38;6.88;7.31;7.9;8.65;7.07;7.16;7.05;7.24;7.34;7.27;8.38;8.51;8.46;7.08;7.35;7.9;9.9;7.01;7.51;7.45;6.93;7.35;6.98;7.54;7.09;7.52;7.49;6.91;7.2;6.81;7.72;7.97;9.35;8.39;11.13;7.42;7.62;8.06;8.74;9.35;8.53;8.26;8.45;10.76;10.66;9.56;7.04;7.65;7.18;7.6;7.07;7.66;7.65;7.56;7.55;7.44;8.17;8.49;9.17;7.37;7.63;8.41;8.49;8.74;8.94;7.76;7.8;7.19;7.79;6.99;7.93;7.97;8.82;10.49;12.45;7.69;8.06;8.09;8.09;8.5;8.79;11.81;10.51;11.77;7.69;7.62;7.35;8.19;7.51;7.39;8.02;7.79;8.13;8.23;8.16;7.54;7.35;7.78;7.52;7.95;7.71;7.99;8.16;8.11;7.54;8.24;7.81;8.98;7.64;9.4;8.58;7.68;8.17;8.05;8.95;8.1;8.87;9.61;9.76;10.35;7.84;8.16;8.36;8.28;9.1;8.85;9.83;10.0;8.46;8.42;8.83;10.19;8.77;9.56;10.94;10.33;8.34;8.85;8.92;8.91;9.59;10.64;10.23;10.67;10.33;10.26;10.81;10.08;11.3;11.37;12.92;9.78;11.21;12.24;11.04;10.96;10.72;12.8;11.71;12.29;13.78;12.04;15.5;12.6;14.18;11.26;12.16;13.13;12.1;15.24;12.47;14.72;12.82;14.89;9.41;10.49;10.51;13.91;10.12;9.79;11.2;9.78;12.8;10.83;12.1;9.77;10.6;10.03;10.32;10.85;10.28;13.25;10.7;11.72;14.69;15.5;17.42;23.54;16.4;18.12;23.55;24.88;30.61;35.48;39.02;14.47;17.08;17.03;16.07;23.25;22.14;29.45;34.15;28.14;16.84;22.69;20.8;28.83;20.65;19.89;20.33;21.05;21.38;21.95;25.06;29.04;16.46;20.38;21.43;19.43;20.89;21.16;21.03;22.12;22.44;7.04;7.56;7.91;8.02;7.78;7.49;7.87;7.49;8.38;8.47;8.34;9.75;10.47;10.07;7.38;7.62;7.49;7.75;7.89;8.11;8.48;9.67;11.15;10.13;9.1;10.4;8.98;10.1;11.89;14.9;16.16;17.89;9.58;10.1;11.12;13.14;14.55;16.67;12.91;13.13;11.38;12.7;15.67;15.93;19.58;16.97;20.48;21.59;19.16;13.52;13.52;15.28;15.89;19.12;17.24;19.44;21.03;20.11;10.8;12.04;12.36;15.71;14.18;16.74;15.19;15.96;17.33;17.53;14.59;20.63;12.02;12.36;13.83;14.27;14.21;15.11;17.84;14.01;15.2;7.62;6.94;6.78;7.97;7.32;8.01;7.78;8.3;9.02;7.71;7.76;7.95;8.81;9.43;12.74;8.81;10.03;11.33;14.45;12.64;7.45;7.56;6.97;9.81;8.05;7.92;8.08;7.71;8.8;9.98;9.65;8.78;10.25;9.99;19.0;26.38;26.05;23.7;30.51;32.44;30.51;26.55;31.76;29.63;30.28;29.1;28.79;28.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;9;5;8;10;12;10;9;9;9;10;9;8;10;7;5;10;9;5;5;9;5;8;9;12;5;10;9;5;12;12;12;13;15;9;12;13;20;9 8;7;8;4;7;9;11;9;8;8;8;9;8;7;9;6;4;9;8;4;4;8;4;7;8;11;4;9;8;4;11;11;11;12;14;8;11;12;20;9 8;7;8;4;7;9;11;9;8;8;8;9;8;7;9;6;4;9;8;4;4;8;4;7;8;11;4;9;8;4;11;11;11;12;14;8;11;12;20;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF6_A:LEU.48-.;4MF6_A:PRO.51-.;4MF6_A:ASN.52-.;4MF6_A:GLY.53-.;4MF6_A:VAL.54-.;4MF6_A:LYS.55-.;4MF6_A:PHE.74-.;4MF6_A:GLN.79-.;4MF6_A:LEU.80-.;4MF6_A:ASN.90-.;4MF6_A:ASN.91-.;4MF6_A:LYS.92-.;4MF6_A:ILE.93-.;4MF6_A:PRO.94-.;4MF6_A:GLU.111-.;4MF6_A:SER.112-.;4MF6_A:GLY.113-.;4MF6_A:GLN.144-.;4MF6_A:MET.145-.;4MF6_A:GLY.146-.;4MF6_A:GLY.147-.;4MF6_A:ILE.148-.;4MF6_A:GLY.149-.;4MF6_A:PRO.150-.;4MF6_A:MET.151-.;4MF6_A:PHE.152-.;4MF6_A:GLY.153-.;4MF6_A:GLN.154-.;4MF6_A:LEU.155-.;4MF6_A:GLY.156-.;4MF6_A:PHE.157-.;4MF6_A:PHE.158-.;4MF6_A:PHE.161-.;4MF6_A:TYR.166-.;4MF6_A:TRP.211-.;4MF6_A:ASN.214-.;4MF6_A:PHE.218-.;4MF6_A:TYR.219-.;4MF6_B:GSH..-.;4MF6_D:BEZ..-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 25.03;21.65;24.53;21.41;32.94;20.55;18.11;14.11;15.79;12.11;10.55;9.39;11.55;11.25;14.19;9.32;10.25;9.23;9.84;9.9;23.43;24.74;20.63;20.24;20.0;20.0;16.44;12.64;10.8;11.05;13.31;9.45;10.14;10.0 25.030000686645508;21.649999618530273;24.530000686645508;21.40999984741211;32.94000244140625;20.549999237060547;18.110000610351562;14.110000610351562;15.789999961853027;12.110000610351562;10.550000190734863;9.390000343322754;11.550000190734863;11.25;14.190000534057617;9.320000648498535;10.25;9.229999542236328;9.84000015258789;9.899999618530273;23.43000030517578;24.740001678466797;20.630001068115234;20.240001678466797;20.0;20.0;16.440000534057617;12.640000343322754;10.800000190734863;11.050000190734863;13.3100004196167;9.449999809265137;10.140000343322754;10.0 14.625000476837158;14.200000286102295;14.775000095367432;14.110000610351562;16.494999885559082;15.014999866485596;14.519999980926514;12.620000839233398;11.855000019073486;12.110000610351562;10.464999675750732;9.964999675750732;9.949999809265137;10.550000190734863;11.075000286102295;9.229999542236328;8.47499942779541;8.070000171661377;7.960000038146973;7.990000009536743;14.25;15.239999771118164;12.739999771118164;14.279999732971191;16.06999969482422;14.630000114440918;14.449999809265137;12.40999984741211;10.145000457763672;9.869999885559082;10.550000190734863;9.394999980926514;8.464999675750732;8.779999732971191 False 34.0 20.0 0.0 0.3033359050750732 0.8405361175537109 1.2 0.1311 0.1122 1.78 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 4.58 4322.0 0.9355640952012844 16.27886178430699 11.220000267028809 1.2 1.2 2.300 4MF6 True 0.0189 False True 4MF6_GSH_C 4mf6 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.2 4mf6__1__1.A_2.A__2.B_2.C_2.D 4mf6 1 holo 73 28 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.B;2.C;2.D A;A;A 2;2;3 4mf6__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -7.153449999999999;0.31025;-27.214250000000003 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 9 2.A_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_92_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;2.A_211_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_219_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;2.A_157_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_174_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_174_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_178_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.E;2.D;2.B;1.E A;A;A;A 4;3;2;4 2.A_52_35;2.A_157_140;2.A_211_194;2.A_219_202;2.A_92_75;1.A_178_161;1.A_174_157 1.A_146_129;1.A_150_133;1.A_151_134;1.A_174_157;1.A_178_161;1.A_181_164;2.A_50_33;2.A_51_34;2.A_52_35;2.A_53_36;2.A_55_38;2.A_74_57;2.A_79_62;2.A_91_74;2.A_92_75;2.A_93_76;2.A_144_127;2.A_145_128;2.A_148_131;2.A_149_132;2.A_150_133;2.A_151_134;2.A_152_135;2.A_153_136;2.A_154_137;2.A_157_140;2.A_161_144;2.A_211_194;2.A_214_197;2.A_219_202 14.0 1.56 18.0 1.09 23.0 ['OE1,CD1', 'O2,C2', 'O32,C3'] ['10000', '10000', '9831'] ['1.23', '1.23', '1.30'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.88', '-2.86', '-3.31'] ['1.17', '1.17', '1.19'] ['CB1,CA1,N1'] ['31'] ['110.17'] ['2.62'] ['0.23'] ['-2.08'] ['104.71'] Pass GSH -385182 286 4MF5__D__GSH 0.816 0.249 26.16 0.62 14.0 1.0 A 303.0 D 3.0 . True 0.079;0.059;0.048;0.054;0.072;0.067;0.043;0.067;0.081;0.034;0.131;0.138;0.12;0.054;0.029;0.037;0.065;0.04;0.032;0.033;0.061;0.109;0.067;0.103;0.09;0.057;0.08;0.066;0.061;0.041;0.057;0.062;0.051;0.068;0.08;0.048 0.145;-0.471;-0.603;-0.411;0.005;-0.184;-0.591;-0.136;-0.312;-1.254;0.978;2.351;0.898;-0.483;-1.043;-0.981;-0.266;-0.926;-0.989;-0.966;-0.322;0.238;-0.179;0.79;0.746;-0.67;0.167;-0.02;-0.276;-0.64;-0.34;-0.299;-0.559;0.023;nan;nan 0.994;0.984;0.982;0.989;0.988;0.995;0.996;0.992;0.997;0.992;0.981;0.928;0.96;0.98;0.993;0.993;0.978;0.99;0.995;0.995;0.963;0.957;0.994;0.993;0.992;0.996;0.997;0.996;0.998;0.997;0.994;0.976;0.981;0.966;0.995;0.989 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.73;9.33;10.23;11.58;8.9;9.31;9.48;10.14;9.55;10.17;9.59;10.15;11.44;10.49;11.61;14.91;17.42;20.91;21.94;10.97;13.55;15.53;16.91;18.48;21.4;20.71;21.91;22.88;22.49;23.4;11.62;12.34;11.91;14.47;18.19;23.55;15.32;13.35;18.55;18.49;23.36;23.78;16.69;15.74;10.8;10.44;9.3;10.28;15.08;21.22;24.18;12.15;11.79;15.62;22.02;24.5;25.22;21.38;9.02;8.78;8.88;9.74;9.68;14.5;10.2;9.68;10.62;10.7;14.73;15.15;11.73;12.82;8.72;8.71;8.56;9.5;8.88;8.98;8.86;11.37;9.29;9.43;10.53;9.61;12.49;12.0;8.07;8.15;8.08;8.39;8.57;8.86;9.02;7.69;7.85;7.72;7.84;8.33;9.53;9.08;8.56;8.38;8.99;10.18;10.05;10.12;9.94;9.91;9.68;7.41;7.4;7.72;7.67;7.44;7.85;7.57;7.81;7.77;8.07;7.86;7.98;7.97;8.28;8.5;8.3;8.23;8.2;8.6;8.37;8.45;8.46;11.67;11.86;14.95;18.05;12.29;13.86;11.86;12.84;13.42;13.94;14.77;14.9;14.75;13.06;12.87;13.05;14.72;18.18;18.85;22.37;20.97;27.62;32.72;38.75;66.1;80.23;85.89;16.28;19.9;22.86;23.97;30.64;27.29;34.99;41.05;40.55;73.8;83.69;92.94;96.53;22.23;25.51;23.86;27.21;29.78;33.6;37.21;34.61;34.33;37.05;27.85;24.42;28.04;33.21;30.9;34.87;35.99;36.46;37.62;27.39;27.59;29.07;25.23;32.74;30.85;32.86;27.12;55.22;29.49;29.59;32.2;34.3;21.61;22.88;17.54;19.3;31.74;53.68;84.12;38.22;24.29;26.75;35.33;35.12;39.36;42.05;16.18;15.11;13.38;13.9;13.75;14.6;16.08;14.72;17.82;16.27;15.93;14.5;14.24;14.75;13.79;14.04;15.23;17.04;19.47;20.73;24.97;15.94;15.03;15.98;17.19;18.46;19.83;23.67;24.12;15.37;16.82;16.87;18.72;21.13;24.84;30.14;27.84;16.38;18.8;21.99;22.93;25.33;32.26;33.2;33.07;29.23;31.43;24.63;11.47;11.35;10.63;10.6;11.81;10.45;11.05;11.48;11.32;11.73;10.77;11.93;12.08;12.47;12.42;11.57;12.43;11.98;11.96;11.75;10.01;9.71;10.11;9.94;10.08;9.63;9.98;9.69;10.52;10.84;10.67;10.81;10.6;10.5;10.28;10.05;9.83;10.55;10.15;9.6;10.48;10.46;10.93;10.94;10.94;10.79;11.24;11.0;10.05;10.55;10.43;12.47;11.91;14.42;17.28;13.0;10.89;11.3;13.13;13.22;14.21;14.19;10.01;11.09;10.66;12.27;13.3;19.9;25.56;28.9;30.64;10.87;13.22;14.7;15.71;18.56;21.66;26.79;23.04;30.38;29.94;33.46;29.65;32.11;10.69;10.1;9.06;10.35;11.24;13.09;15.98;14.02;11.98;10.89;12.45;14.47;13.58;16.08;16.89;15.92;16.89;13.84;14.98;8.54;8.95;8.5;9.2;9.73;9.69;9.23;10.06;9.91;10.37;10.27;10.34;9.96;9.91;7.61;7.62;7.32;8.16;8.4;8.7;10.46;9.02;12.09;10.88;12.24;8.21;8.44;8.81;8.83;11.32;9.85;12.21;11.71;12.6;7.36;7.54;7.38;7.37;8.0;8.67;9.44;10.34;10.26;8.08;8.13;8.5;8.76;9.37;9.17;7.29;7.21;7.37;7.75;7.87;8.04;8.06;7.76;8.4;8.53;8.45;7.56;7.92;7.63;8.18;7.96;8.59;8.45;7.3;7.5;7.43;8.31;7.78;8.47;8.59;10.81;7.81;8.03;8.52;8.71;8.83;8.86;11.24;11.37;11.36;8.74;9.5;9.38;10.72;9.26;10.88;10.09;7.69;7.39;7.41;8.01;7.67;7.71;8.78;8.56;9.81;9.54;9.94;11.52;12.16;13.07;8.21;8.14;8.12;8.23;9.4;9.93;10.47;11.9;12.93;14.27;8.67;10.32;9.37;10.61;14.07;17.52;19.91;20.23;9.52;12.25;14.33;15.92;20.39;20.34;12.65;13.49;12.01;13.24;15.81;17.37;22.59;21.19;27.14;25.63;25.39;13.68;14.14;16.66;18.23;23.93;22.32;27.45;28.07;26.84;10.87;11.26;11.49;13.14;11.66;14.34;18.75;15.17;17.55;16.87;16.08;19.41;11.75;12.7;12.59;12.86;16.91;15.54;18.47;16.21;20.2;10.03;10.28;9.26;11.52;14.08;12.54;14.95;15.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;12;12;9;9;9;10;9;12;9;9;9;10;9;8;12;10;7;5;9;5;15;9;12;13;3;3 6;8;7;7;7;8;4;7;9;7;11;11;8;8;8;9;8;11;8;8;8;9;8;7;11;9;6;4;8;4;14;8;11;12;3;3 6;8;7;7;7;8;4;7;9;7;11;11;8;8;8;9;8;11;8;8;8;9;8;7;11;9;6;4;8;4;14;8;11;12;3;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF5_A:SER.47-.;4MF5_A:LEU.48-.;4MF5_A:PRO.49-.;4MF5_A:THR.50-.;4MF5_A:PRO.51-.;4MF5_A:ASN.52-.;4MF5_A:GLY.53-.;4MF5_A:VAL.54-.;4MF5_A:LYS.55-.;4MF5_A:VAL.72-.;4MF5_A:ARG.73-.;4MF5_A:PHE.74-.;4MF5_A:ASP.75-.;4MF5_A:ASN.77-.;4MF5_A:ASP.78-.;4MF5_A:GLN.79-.;4MF5_A:LEU.80-.;4MF5_A:PHE.84-.;4MF5_A:ASN.88-.;4MF5_A:ASN.90-.;4MF5_A:ASN.91-.;4MF5_A:LYS.92-.;4MF5_A:ILE.93-.;4MF5_A:PRO.94-.;4MF5_A:PHE.110-.;4MF5_A:GLU.111-.;4MF5_A:SER.112-.;4MF5_A:GLY.113-.;4MF5_A:MET.145-.;4MF5_A:GLY.153-.;4MF5_A:TRP.211-.;4MF5_A:ASN.214-.;4MF5_A:PHE.218-.;4MF5_A:TYR.219-.;4MF5_B:FMT..-.;4MF5_C:FMT..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 22.0 14.0 22.0 False 18.06;16.16;26.9;32.97;24.5;25.29;18.15;32.98;33.97;27.04;26.34;27.92;31.01;24.9;25.76;28.43;33.03;32.02;29.45;28.14;27.01;28.14 18.059999465942383;16.15999984741211;26.899999618530273;32.970001220703125;24.5;25.290000915527344;18.149999618530273;32.980003356933594;33.970001220703125;27.040000915527344;26.34000015258789;27.920000076293945;31.010000228881836;24.899999618530273;25.760000228881836;28.43000030517578;33.029998779296875;32.02000045776367;29.44999885559082;28.14000129699707;27.010000228881836;28.14000129699707 11.045000076293945;11.769999980926514;11.729999542236328;13.84000015258789;15.979999542236328;16.81999969482422;15.054999828338623;15.979999542236328;13.579999923706055;19.899999618530273;21.17500114440918;24.5;25.44499969482422;24.735000610351562;13.300000190734863;16.975000381469727;17.420000076293945;18.049999237060547;13.079999923706055;22.960000038146973;17.795000076293945;21.519999504089355 True 22.0 14.0 0.0 0.2451844215393066 0.533987283706665 1.11 0.1274 0.1133 5.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 5.46 4221.0 1.6179119529851351 16.638395734632834 11.850000381469728 1.11 1.11 2.600 4MF5 True 0.0141 False False 4MF5_GSH_D 4mf5 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.11 4mf5__1__1.A__1.B_1.C_1.D 4mf5 1 artifact 54 18 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.B;1.C;1.D A;A;A 2;2;3 4mf5__1__1.D 1 D GSH SMALLMOLECULE cofactor 4 -2.526214285714286;9.172785714285714;-7.8097142857142865 C[C@@H]1[N][C]([C][SH]O1)C(=O)[N][C]C(=O)O [H]OC(=O)[C][N]C(=O)[C]1[C][S]([H])O[C@]([H])(C([H])([H])[H])[N]1 214.004827672 -0.8273300000000003 2.0 4.0 1.0 14.0 False False True True 5 20 10 1.A_50_type:hydrogen_bonds__donortype:O3__acceptortype:O3__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:True;1.A_52_type:hydrophobic_contacts;1.A_52_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:True;1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_92_type:hydrophobic_contacts;1.A_92_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.A_92_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_92_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.E;1.B;1.E A;A;A 4;2;4 1.A_93_74;1.A_92_73;1.A_50_31;1.A_52_33;1.A_79_60 1.A_48_29;1.A_50_31;1.A_51_32;1.A_52_33;1.A_53_34;1.A_74_55;1.A_77_58;1.A_79_60;1.A_80_61;1.A_84_65;1.A_88_69;1.A_90_71;1.A_91_72;1.A_92_73;1.A_93_74;1.A_94_75;1.A_111_92;1.A_112_93;1.A_211_192;2.A_181_162 8.0 1.28 13.0 2.43 16.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['1167', '1167', '257', '117', '116', '843'] ['39.84', '40.84', '84.77', '67.11', '57.53', '50.34'] ['5.95', '5.89', '34.37', '18.57', '5.78', '22.38'] ['3.56', '8.48', '4.13', '46.21', '45.87', '0.16'] ['0.09', '0.09', '0.39', '0.00', '0.00', '4.15'] ['134.89', '-46.16', '41.94', '0.28', '-116.02', '141.70'] ['O2,C2'] ['10000'] ['1.23'] ['0.02'] ['0.00'] ['2.74'] ['1.28'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['3342', '34', '85', '303'] ['111.16', '111.28', '109.76', '112.74'] ['2.72', '1.43', '2.06', '3.47'] ['0.18', '8.54', '0.44', '0.23'] ['-3.19', '8.11', '-2.16', '2.18'] ['102.47', '122.84', '105.30', '120.32'] ['CG1', 'CG1', 'SG2', 'HB22', 'CB2', 'OE1', 'CD1', 'CD1'] ['2.28', '2.16', '2.48', '1.99', '2.49', '2.09', '2.24', '2.70'] ['0.81', '0.58', '0.70', '0.63', '0.58', '0.52', '0.51', '0.40'] ['0', '9', '1', '7', '10', '11', '12', '21'] yes 0.0 8.0 Some GSH -385185 289 4MF5__D__GSH 0.816 0.249 26.16 0.62 14.0 1.0 A 303.0 D 3.0 . True 0.079;0.059;0.048;0.054;0.072;0.067;0.043;0.067;0.081;0.034;0.131;0.138;0.12;0.054;0.029;0.037;0.065;0.04;0.032;0.033;0.061;0.109;0.067;0.103;0.09;0.057;0.08;0.066;0.061;0.041;0.057;0.062;0.051;0.068;0.08;0.048 0.145;-0.471;-0.603;-0.411;0.005;-0.184;-0.591;-0.136;-0.312;-1.254;0.978;2.351;0.898;-0.483;-1.043;-0.981;-0.266;-0.926;-0.989;-0.966;-0.322;0.238;-0.179;0.79;0.746;-0.67;0.167;-0.02;-0.276;-0.64;-0.34;-0.299;-0.559;0.023;nan;nan 0.994;0.984;0.982;0.989;0.988;0.995;0.996;0.992;0.997;0.992;0.981;0.928;0.96;0.98;0.993;0.993;0.978;0.99;0.995;0.995;0.963;0.957;0.994;0.993;0.992;0.996;0.997;0.996;0.998;0.997;0.994;0.976;0.981;0.966;0.995;0.989 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.73;9.33;10.23;11.58;8.9;9.31;9.48;10.14;9.55;10.17;9.59;10.15;11.44;10.49;11.61;14.91;17.42;20.91;21.94;10.97;13.55;15.53;16.91;18.48;21.4;20.71;21.91;22.88;22.49;23.4;11.62;12.34;11.91;14.47;18.19;23.55;15.32;13.35;18.55;18.49;23.36;23.78;16.69;15.74;10.8;10.44;9.3;10.28;15.08;21.22;24.18;12.15;11.79;15.62;22.02;24.5;25.22;21.38;9.02;8.78;8.88;9.74;9.68;14.5;10.2;9.68;10.62;10.7;14.73;15.15;11.73;12.82;8.72;8.71;8.56;9.5;8.88;8.98;8.86;11.37;9.29;9.43;10.53;9.61;12.49;12.0;8.07;8.15;8.08;8.39;8.57;8.86;9.02;7.69;7.85;7.72;7.84;8.33;9.53;9.08;8.56;8.38;8.99;10.18;10.05;10.12;9.94;9.91;9.68;7.41;7.4;7.72;7.67;7.44;7.85;7.57;7.81;7.77;8.07;7.86;7.98;7.97;8.28;8.5;8.3;8.23;8.2;8.6;8.37;8.45;8.46;11.67;11.86;14.95;18.05;12.29;13.86;11.86;12.84;13.42;13.94;14.77;14.9;14.75;13.06;12.87;13.05;14.72;18.18;18.85;22.37;20.97;27.62;32.72;38.75;66.1;80.23;85.89;16.28;19.9;22.86;23.97;30.64;27.29;34.99;41.05;40.55;73.8;83.69;92.94;96.53;22.23;25.51;23.86;27.21;29.78;33.6;37.21;34.61;34.33;37.05;27.85;24.42;28.04;33.21;30.9;34.87;35.99;36.46;37.62;27.39;27.59;29.07;25.23;32.74;30.85;32.86;27.12;55.22;29.49;29.59;32.2;34.3;21.61;22.88;17.54;19.3;31.74;53.68;84.12;38.22;24.29;26.75;35.33;35.12;39.36;42.05;16.18;15.11;13.38;13.9;13.75;14.6;16.08;14.72;17.82;16.27;15.93;14.5;14.24;14.75;13.79;14.04;15.23;17.04;19.47;20.73;24.97;15.94;15.03;15.98;17.19;18.46;19.83;23.67;24.12;15.37;16.82;16.87;18.72;21.13;24.84;30.14;27.84;16.38;18.8;21.99;22.93;25.33;32.26;33.2;33.07;29.23;31.43;24.63;11.47;11.35;10.63;10.6;11.81;10.45;11.05;11.48;11.32;11.73;10.77;11.93;12.08;12.47;12.42;11.57;12.43;11.98;11.96;11.75;10.01;9.71;10.11;9.94;10.08;9.63;9.98;9.69;10.52;10.84;10.67;10.81;10.6;10.5;10.28;10.05;9.83;10.55;10.15;9.6;10.48;10.46;10.93;10.94;10.94;10.79;11.24;11.0;10.05;10.55;10.43;12.47;11.91;14.42;17.28;13.0;10.89;11.3;13.13;13.22;14.21;14.19;10.01;11.09;10.66;12.27;13.3;19.9;25.56;28.9;30.64;10.87;13.22;14.7;15.71;18.56;21.66;26.79;23.04;30.38;29.94;33.46;29.65;32.11;10.69;10.1;9.06;10.35;11.24;13.09;15.98;14.02;11.98;10.89;12.45;14.47;13.58;16.08;16.89;15.92;16.89;13.84;14.98;8.54;8.95;8.5;9.2;9.73;9.69;9.23;10.06;9.91;10.37;10.27;10.34;9.96;9.91;7.61;7.62;7.32;8.16;8.4;8.7;10.46;9.02;12.09;10.88;12.24;8.21;8.44;8.81;8.83;11.32;9.85;12.21;11.71;12.6;7.36;7.54;7.38;7.37;8.0;8.67;9.44;10.34;10.26;8.08;8.13;8.5;8.76;9.37;9.17;7.29;7.21;7.37;7.75;7.87;8.04;8.06;7.76;8.4;8.53;8.45;7.56;7.92;7.63;8.18;7.96;8.59;8.45;7.3;7.5;7.43;8.31;7.78;8.47;8.59;10.81;7.81;8.03;8.52;8.71;8.83;8.86;11.24;11.37;11.36;8.74;9.5;9.38;10.72;9.26;10.88;10.09;7.69;7.39;7.41;8.01;7.67;7.71;8.78;8.56;9.81;9.54;9.94;11.52;12.16;13.07;8.21;8.14;8.12;8.23;9.4;9.93;10.47;11.9;12.93;14.27;8.67;10.32;9.37;10.61;14.07;17.52;19.91;20.23;9.52;12.25;14.33;15.92;20.39;20.34;12.65;13.49;12.01;13.24;15.81;17.37;22.59;21.19;27.14;25.63;25.39;13.68;14.14;16.66;18.23;23.93;22.32;27.45;28.07;26.84;10.87;11.26;11.49;13.14;11.66;14.34;18.75;15.17;17.55;16.87;16.08;19.41;11.75;12.7;12.59;12.86;16.91;15.54;18.47;16.21;20.2;10.03;10.28;9.26;11.52;14.08;12.54;14.95;15.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;12;12;9;9;9;10;9;12;9;9;9;10;9;8;12;10;7;5;9;5;15;9;12;13;3;3 6;8;7;7;7;8;4;7;9;7;11;11;8;8;8;9;8;11;8;8;8;9;8;7;11;9;6;4;8;4;14;8;11;12;3;3 6;8;7;7;7;8;4;7;9;7;11;11;8;8;8;9;8;11;8;8;8;9;8;7;11;9;6;4;8;4;14;8;11;12;3;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MF5_A:SER.47-.;4MF5_A:LEU.48-.;4MF5_A:PRO.49-.;4MF5_A:THR.50-.;4MF5_A:PRO.51-.;4MF5_A:ASN.52-.;4MF5_A:GLY.53-.;4MF5_A:VAL.54-.;4MF5_A:LYS.55-.;4MF5_A:VAL.72-.;4MF5_A:ARG.73-.;4MF5_A:PHE.74-.;4MF5_A:ASP.75-.;4MF5_A:ASN.77-.;4MF5_A:ASP.78-.;4MF5_A:GLN.79-.;4MF5_A:LEU.80-.;4MF5_A:PHE.84-.;4MF5_A:ASN.88-.;4MF5_A:ASN.90-.;4MF5_A:ASN.91-.;4MF5_A:LYS.92-.;4MF5_A:ILE.93-.;4MF5_A:PRO.94-.;4MF5_A:PHE.110-.;4MF5_A:GLU.111-.;4MF5_A:SER.112-.;4MF5_A:GLY.113-.;4MF5_A:MET.145-.;4MF5_A:GLY.153-.;4MF5_A:TRP.211-.;4MF5_A:ASN.214-.;4MF5_A:PHE.218-.;4MF5_A:TYR.219-.;4MF5_B:FMT..-.;4MF5_C:FMT..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 22.0 14.0 22.0 False 18.06;16.16;26.9;32.97;24.5;25.29;18.15;32.98;33.97;27.04;26.34;27.92;31.01;24.9;25.76;28.43;33.03;32.02;29.45;28.14;27.01;28.14 18.059999465942383;16.15999984741211;26.899999618530273;32.970001220703125;24.5;25.290000915527344;18.149999618530273;32.980003356933594;33.970001220703125;27.040000915527344;26.34000015258789;27.920000076293945;31.010000228881836;24.899999618530273;25.760000228881836;28.43000030517578;33.029998779296875;32.02000045776367;29.44999885559082;28.14000129699707;27.010000228881836;28.14000129699707 11.045000076293945;11.769999980926514;11.729999542236328;13.84000015258789;15.979999542236328;16.81999969482422;15.054999828338623;15.979999542236328;13.579999923706055;19.899999618530273;21.17500114440918;24.5;25.44499969482422;24.735000610351562;13.300000190734863;16.975000381469727;17.420000076293945;18.049999237060547;13.079999923706055;22.960000038146973;17.795000076293945;21.519999504089355 True 22.0 14.0 0.0 0.2451844215393066 0.533987283706665 1.11 0.1274 0.1133 5.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 5.46 4221.0 1.6179119529851351 16.638395734632834 11.850000381469728 1.11 1.11 2.600 4MF5 True 0.0141 False False 4MF5_GSH_D 4mf5 2013-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.11 4mf5__1__2.A__2.B_2.C_2.D 4mf5 1 artifact 54 18 2.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.B;2.C;2.D A;A;A 2;2;3 4mf5__1__2.D 2 D GSH SMALLMOLECULE cofactor 4 -9.172785714285714;2.526214285714286;-31.1985 C[C@@H]1[N][C]([C][SH]O1)C(=O)[N][C]C(=O)O [H]OC(=O)[C][N]C(=O)[C]1[C][S]([H])O[C@]([H])(C([H])([H])[H])[N]1 214.004827672 -0.8273300000000003 2.0 4.0 1.0 14.0 False False True True 5 20 10 2.A_50_type:hydrogen_bonds__donortype:O3__acceptortype:O3__protisdon:True__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:True;2.A_52_type:hydrophobic_contacts;2.A_52_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:True;2.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_92_type:hydrophobic_contacts;2.A_92_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_92_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;2.A_92_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 1.A;2.A A;A 1;1 256;256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__B1FXZ2 2.E;2.B;1.E A;A;A 4;2;4 2.A_92_73;2.A_79_60;2.A_52_33;2.A_50_31;2.A_93_74 1.A_181_162;2.A_48_29;2.A_50_31;2.A_51_32;2.A_52_33;2.A_53_34;2.A_74_55;2.A_77_58;2.A_79_60;2.A_80_61;2.A_84_65;2.A_88_69;2.A_90_71;2.A_91_72;2.A_92_73;2.A_93_74;2.A_94_75;2.A_111_92;2.A_112_93;2.A_211_192 8.0 1.28 13.0 2.43 16.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['1167', '1167', '257', '117', '116', '843'] ['39.84', '40.84', '84.77', '67.11', '57.53', '50.34'] ['5.95', '5.89', '34.37', '18.57', '5.78', '22.38'] ['3.56', '8.48', '4.13', '46.21', '45.87', '0.16'] ['0.09', '0.09', '0.39', '0.00', '0.00', '4.15'] ['134.89', '-46.16', '41.94', '0.28', '-116.02', '141.70'] ['O2,C2'] ['10000'] ['1.23'] ['0.02'] ['0.00'] ['2.74'] ['1.28'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['3342', '34', '85', '303'] ['111.16', '111.28', '109.76', '112.74'] ['2.72', '1.43', '2.06', '3.47'] ['0.18', '8.54', '0.44', '0.23'] ['-3.19', '8.11', '-2.16', '2.18'] ['102.47', '122.84', '105.30', '120.32'] ['CG1', 'CG1', 'SG2', 'HB22', 'CB2', 'OE1', 'CD1', 'CD1'] ['2.28', '2.16', '2.48', '1.99', '2.49', '2.09', '2.24', '2.70'] ['0.81', '0.58', '0.70', '0.63', '0.58', '0.52', '0.51', '0.40'] ['0', '9', '1', '7', '10', '11', '12', '21'] yes 0.0 8.0 Some GSH -388450 179 1K0D__E__GSH 0.867 0.17 45.63 1.0 20.0 1.0 A 355.0 E 2.0 . True 0.166;0.163;0.182;0.343;0.167;0.095;0.089;0.129;0.172;0.172;0.19;0.198;0.263;0.213;0.436;0.163;0.109;0.166;0.086;0.137;0.12;0.166;0.216;0.101;0.103;0.098;0.102;0.113;0.209;0.115;0.102;0.108;0.139;0.098;0.101;0.1;0.099;0.147;0.148;0.098;0.127;0.092;0.141;0.1;0.15 0.56;0.466;0.734;3.441;0.649;-0.606;-0.829;0.002;0.674;-0.067;0.944;0.959;2.391;1.243;3.928;0.504;-0.52;0.36;-0.792;-0.368;-0.372;0.603;1.521;-0.575;-0.888;-0.608;-0.435;-0.311;1.188;-0.61;-0.562;-0.443;0.151;-0.555;-0.575;-0.543;-0.704;0.202;-0.133;-0.633;-0.129;-0.596;0.061;-0.927;-0.181 0.935;0.918;0.829;0.765;0.944;0.969;0.966;0.959;0.867;0.923;0.952;0.848;0.715;0.814;0.61;0.833;0.934;0.876;0.944;0.893;0.898;0.932;0.906;0.951;0.956;0.957;0.955;0.967;0.969;0.957;0.967;0.959;0.943;0.958;0.957;0.984;0.98;0.965;0.971;0.962;0.885;0.979;0.923;0.961;0.901 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.46;31.67;32.85;30.35;32.56;33.77;34.51;34.34;33.81;35.33;33.92;34.8;36.66;40.23;39.49;36.24;38.08;42.72;45.3;47.03;46.2;47.57;50.35;52.84;51.8;51.94;52.93;47.11;47.25;45.37;45.53;48.66;50.87;42.0;38.72;35.58;36.7;36.8;32.99;30.4;29.03;26.35;30.93;32.18;31.4;27.27;26.85;26.99;25.99;29.4;31.78;34.06;34.07;26.03;25.54;25.89;24.77;26.17;28.03;28.06;28.8;31.39;35.53;38.32;36.87;42.01;39.63;40.15;26.56;26.08;24.0;22.92;29.17;33.4;37.29;37.56;41.48;22.4;20.23;22.35;21.58;21.48;19.4;17.21;47.31;50.59;54.54;54.31;48.41;48.35;47.45;48.33;68.57;70.31;71.83;71.75;70.83;71.63;71.29;72.01;71.74;72.61;72.34;73.04;73.25;72.57;72.94;74.05;75.21;75.69;75.97;75.78;75.94;71.87;70.75;68.69;68.03;72.49;75.1;77.21;79.12;79.37;79.91;79.06;50.66;48.45;47.08;46.57;46.96;46.8;45.13;46.31;45.07;44.99;44.66;32.6;31.39;30.75;29.07;29.72;30.36;30.72;28.28;31.2;30.23;31.58;31.21;28.65;28.18;34.01;24.24;31.89;33.1;33.74;35.27;32.06;33.67;33.57;34.29;30.45;35.98;38.98;42.19;47.21;47.14;48.65;47.52;33.67;33.45;32.7;32.65;33.11;32.92;33.13;29.78;28.1;28.32;27.97;26.89;26.62;28.35;28.0;27.27;28.14;26.92;28.62;25.36;24.46;24.04;25.29;22.68;24.04;24.5;23.34;25.57;25.28;24.76;27.35;26.18;27.36;22.69;22.69;22.65;20.43;22.48;20.93;24.47;24.81;25.52;20.23;20.09;21.13;20.89;19.5;20.64;19.92;19.38;20.36;17.81;19.65;20.11;20.12;19.68;17.34;19.85;19.34;18.52;16.69;19.92;18.09;20.15;17.71;19.48;20.57;20.87;18.87;22.56;23.53;24.47;28.4;25.48;18.87;20.8;20.25;20.35;20.12;22.12;21.76;20.6;23.6;24.05;25.06;24.33;28.13;20.93;21.21;22.17;22.07;17.88;23.43;22.94;23.0;23.78;22.02;21.81;22.03;30.73;31.93;33.35;34.15;31.49;28.4;30.91;28.51;28.24;27.98;28.25;29.08;28.91;29.22;18.95;19.72;20.11;19.64;19.17;17.51;16.01;17.19;17.47;13.66;13.11;15.0;12.02;14.21;15.11;14.04;19.05;21.4;22.17;21.71;22.02;22.83;23.6;23.09;25.42;23.94;24.14;23.14;24.47;24.21;25.24;24.57;26.19;25.25;29.43;22.68;23.3;24.1;24.57;24.19;25.68;26.98;25.08;23.19;25.54;26.2;26.19;27.48;35.54;26.43;28.49;28.02;30.92;27.04;25.54;25.25;24.28;26.64;32.31;33.51;33.39;34.51;33.22;26.29;26.85;26.26;26.85;25.11;28.02;30.59;27.35;32.74;25.36;27.22;25.77;26.94;29.28;32.64;34.1;40.27;40.48;39.28;44.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;11;7;6;8;9;5;12;10;8;9;12;11;12;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;15;6;12;12;10;8;7;5;11;10;12 11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;9;11 11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0D_A:PHE.23-.;1K0D_A:SER.24-.;1K0D_A:HIS.25-.;1K0D_A:SER.27-.;1K0D_A:ALA.28-.;1K0D_A:PRO.29-.;1K0D_A:ASN.30-.;1K0D_A:GLY.31-.;1K0D_A:PHE.32-.;1K0D_A:LYS.33-.;1K0D_A:VAL.34-.;1K0D_A:LEU.50-.;1K0D_A:PHE.52-.;1K0D_A:HIS.57-.;1K0D_A:ARG.58-.;1K0D_A:PHE.62-.;1K0D_A:ASN.66-.;1K0D_A:ASN.68-.;1K0D_A:ALA.69-.;1K0D_A:ARG.70-.;1K0D_A:VAL.71-.;1K0D_A:PRO.72-.;1K0D_A:ALA.73-.;1K0D_A:TRP.85-.;1K0D_A:GLU.86-.;1K0D_A:SER.87-.;1K0D_A:GLY.88-.;1K0D_A:ALA.89-.;1K0D_A:ILE.90-.;1K0D_A:GLN.125-.;1K0D_A:THR.126-.;1K0D_A:SER.127-.;1K0D_A:ALA.130-.;1K0D_A:PRO.131-.;1K0D_A:TRP.222-.;1K0D_B:ALA.120-.;1K0D_B:PHE.123-.;1K0D_B:PHE.124-.;1K0D_B:GLN.125-.;1K0D_B:THR.126-.;1K0D_B:SER.127-.;1K0D_B:GLY.128-.;1K0D_B:HIS.129-.;1K0D_B:GLU.157-.;1K0D_B:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 36.31;36.44;34.8;32.73;33.58;36.89;40.98;43.21;42.8;45.48;48.15;48.66;46.2;47.86;51.71;52.62;54.92;58.2;61.91;59.13 36.30999755859375;36.44000244140625;34.79999923706055;32.72999954223633;33.58000183105469;36.88999938964844;40.980003356933594;43.209999084472656;42.79999923706055;45.480003356933594;48.14999771118164;48.65999984741211;46.20000076293945;47.86000061035156;51.709999084472656;52.619998931884766;54.92000198364258;58.20000076293945;61.90999984741211;59.12999725341797 24.56999969482422;26.889999389648438;26.43000030517578;25.765000343322754;27.270000457763672;28.349998474121094;31.780000686645508;33.57500076293945;34.06500053405762;33.67999839782715;35.58000183105469;40.480003356933594;38.85000228881836;36.44000244140625;33.689998626708984;45.480003356933594;47.76499938964844;47.13999938964844;48.14999771118164;43.90999984741211 False 20.0 20.0 0.0 0.3576796054840088 1.0767533779144287 2.2 0.26 0.21 14.08 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 9.38 7926.0 2.018437403719475 34.263624831037696 29.73500156402588 2.2 2.2 3.2 1K0D True 0.05 False False 1K0D_GSH_E 1k0d 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.2 1k0d__1__1.A__1.E 1k0d 1 artifact 23 11 1.A A 1 260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.E A 2 1k0d__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -2.7667999999999995;18.09135;49.8858 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 11 1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_71_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_86_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.H A 3 1.A_70_55;1.A_30_15;1.A_87_72;1.A_86_71;1.A_33_18;1.A_71_56;1.A_88_73 1.A_25_10;1.A_27_12;1.A_28_13;1.A_29_14;1.A_30_15;1.A_31_16;1.A_33_18;1.A_52_37;1.A_57_42;1.A_68_53;1.A_69_54;1.A_70_55;1.A_71_56;1.A_72_57;1.A_85_70;1.A_86_71;1.A_87_72;1.A_88_73;1.A_126_111;1.A_222_185;1.B_123_117;1.B_127_121;1.B_128_122 15.0 1.32 12.0 0.81 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['65.24', '51.60'] ['26.98', '31.08'] ['10.00', '10.52'] ['0.00', '0.00'] ['-148.18', '86.96'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.25', '2.29'] ['1.55', '1.55'] Fail GSH -388451 180 1K0D__F__GSH 0.865 0.171 48.94 1.0 20.0 1.0 B 356.0 F 2.0 . True 0.134;0.103;0.117;0.115;0.102;0.108;0.103;0.124;0.082;0.185;0.132;0.216;0.308;0.153;0.097;0.09;0.076;0.155;0.147;0.168;0.248;0.213;0.217;0.225;0.169;0.149;0.128;0.214;0.153;0.149;0.309;0.113;0.129;0.103;0.128;0.109;0.194;0.148;0.098;0.127;0.1;0.097;0.13 0.062;-0.628;-0.364;-0.61;-0.562;-0.443;-0.418;-0.61;-1.158;0.919;-0.046;1.292;2.863;0.4;-0.572;-0.813;-0.855;0.353;-0.401;0.53;1.88;1.447;1.309;1.674;0.406;0.097;-0.044;0.739;0.248;0.313;3.176;-0.329;-0.544;-0.526;-0.015;-0.383;0.909;-0.133;-0.633;-0.129;-0.543;-0.572;0.021 0.928;0.928;0.949;0.957;0.967;0.959;0.962;0.927;0.973;0.968;0.92;0.854;0.817;0.947;0.944;0.966;0.972;0.892;0.912;0.922;0.84;0.764;0.761;0.853;0.82;0.904;0.919;0.75;0.865;0.94;0.962;0.949;0.938;0.961;0.955;0.962;0.912;0.971;0.962;0.885;0.948;0.954;0.883 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.49;19.07;18.71;19.54;17.93;18.11;18.08;19.64;20.14;17.56;19.73;16.08;19.33;22.68;20.36;20.15;21.04;21.02;19.88;20.82;22.1;25.26;26.76;26.65;29.31;27.48;27.52;19.48;20.57;20.87;18.87;22.56;23.53;24.47;28.4;25.48;18.87;20.8;20.25;20.35;20.12;22.12;21.76;20.6;23.6;24.05;25.06;24.33;28.13;24.19;25.62;26.19;28.08;22.29;25.32;22.5;23.76;22.77;30.52;31.7;34.78;32.16;23.63;23.38;21.28;20.94;23.58;25.6;23.63;23.28;24.68;25.62;20.61;26.94;27.75;28.76;28.42;28.04;27.73;27.67;25.45;29.26;28.66;28.22;31.6;31.7;33.77;32.35;30.69;31.67;35.28;39.1;40.19;39.86;42.83;46.0;47.72;46.91;48.15;47.56;43.36;43.93;42.68;43.02;46.17;48.27;39.36;36.22;33.57;32.87;36.22;30.73;27.4;26.35;23.4;28.52;31.92;30.83;24.37;25.5;25.33;23.71;27.38;30.7;33.37;32.99;25.2;26.72;27.45;28.51;27.56;29.55;30.22;30.33;31.71;36.21;38.35;37.75;41.09;40.93;41.85;28.75;28.2;26.98;27.55;30.31;33.6;33.93;38.45;43.04;24.47;23.1;22.35;20.56;22.65;18.67;22.07;41.45;41.54;43.09;41.98;39.26;39.08;38.26;37.68;50.45;51.79;52.18;51.29;52.96;54.49;53.74;55.1;54.21;55.04;54.28;60.27;62.13;63.33;63.8;62.01;62.99;63.74;63.4;64.46;64.76;50.23;47.43;46.65;45.34;44.41;41.26;41.18;40.75;40.23;40.22;40.55;33.86;33.32;33.71;34.41;31.27;33.03;30.7;34.21;33.23;33.28;34.18;36.38;31.55;32.43;33.56;29.75;33.71;34.36;33.92;33.03;30.8;33.42;33.14;31.3;28.69;35.6;40.59;46.4;49.46;51.93;50.8;51.78;29.71;31.2;30.99;32.71;30.86;29.47;31.51;28.45;26.88;25.16;25.12;27.05;24.48;27.17;24.45;24.52;26.7;26.98;23.51;23.48;21.75;21.5;24.63;23.03;23.6;24.54;24.65;26.07;26.53;26.8;28.25;27.6;28.39;21.01;19.74;19.9;19.03;18.93;23.44;24.98;24.6;26.63;20.32;20.64;20.97;19.57;19.58;17.7;18.73;18.23;18.96;19.14;18.37;19.16;19.17;18.18;15.84;18.58;18.75;17.15;18.49;19.14;18.44;17.2;16.54;23.14;24.47;24.21;25.24;24.57;26.19;25.25;29.43;22.68;23.3;24.1;24.57;24.19;25.68;26.98;25.08;23.19;25.54;26.2;26.19;27.48;35.54;22.5;22.18;23.53;24.66;23.98;22.41;23.3;22.17;22.81;23.2;23.28;22.34;33.89;35.34;37.96;38.26;34.41;34.24;32.68;33.35;31.96;32.38;33.67;33.94;34.75;34.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;12;12;10;8;7;5;10;12;12;7;11;7;6;8;9;5;12;10;8;9;12;11;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;15 5;11;11;9;7;6;4;9;11;11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14 5;11;11;9;7;6;4;9;11;11;6;10;6;5;7;8;4;11;9;7;8;11;10;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0D_A:ALA.120-.;1K0D_A:PHE.123-.;1K0D_A:PHE.124-.;1K0D_A:GLN.125-.;1K0D_A:THR.126-.;1K0D_A:SER.127-.;1K0D_A:GLY.128-.;1K0D_A:GLU.157-.;1K0D_A:ARG.160-.;1K0D_B:PHE.23-.;1K0D_B:SER.24-.;1K0D_B:HIS.25-.;1K0D_B:SER.27-.;1K0D_B:ALA.28-.;1K0D_B:PRO.29-.;1K0D_B:ASN.30-.;1K0D_B:GLY.31-.;1K0D_B:PHE.32-.;1K0D_B:LYS.33-.;1K0D_B:VAL.34-.;1K0D_B:LEU.50-.;1K0D_B:PHE.52-.;1K0D_B:HIS.57-.;1K0D_B:PHE.62-.;1K0D_B:ASN.66-.;1K0D_B:ASN.68-.;1K0D_B:ALA.69-.;1K0D_B:ARG.70-.;1K0D_B:VAL.71-.;1K0D_B:PRO.72-.;1K0D_B:ALA.73-.;1K0D_B:TRP.85-.;1K0D_B:GLU.86-.;1K0D_B:SER.87-.;1K0D_B:GLY.88-.;1K0D_B:ALA.89-.;1K0D_B:ILE.90-.;1K0D_B:GLN.125-.;1K0D_B:THR.126-.;1K0D_B:SER.127-.;1K0D_B:ALA.130-.;1K0D_B:PRO.131-.;1K0D_B:TRP.222-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 31.99;36.3;33.93;33.78;29.81;38.96;44.31;46.63;47.9;50.34;53.29;54.59;52.29;53.53;57.52;57.75;61.06;63.78;65.46;65.65 31.989999771118164;36.29999923706055;33.93000030517578;33.78000259399414;29.809999465942383;38.96000289916992;44.30999755859375;46.62999725341797;47.900001525878906;50.34000015258789;53.290000915527344;54.59000015258789;52.290000915527344;53.529998779296875;57.52000045776367;57.75;61.060001373291016;63.78000259399414;65.45999908447266;65.6500015258789 24.875;25.68000030517578;25.414999961853027;25.079999923706055;26.67500114440918;27.719999313354492;30.85999870300293;32.56999969482422;33.029998779296875;33.010000228881836;33.935001373291016;36.34000015258789;36.220001220703125;33.935001373291016;33.349998474121094;44.60499954223633;48.14999771118164;48.680002212524414;51.045000076293945;46.51499938964844 False 20.0 20.0 0.0 0.3327691555023193 1.0767533779144287 2.2 0.26 0.21 14.08 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 9.38 7926.0 2.018437403719475 34.263624831037696 29.73500156402588 2.2 2.2 3.2 1K0D True 0.05 False False 1K0D_GSH_F 1k0d 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.2 1k0d__1__1.A_1.B__1.F 1k0d 1 artifact 23 12 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.F B 2 1k0d__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 0.60035;24.511950000000002;29.819550000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 23 12 1.B_86_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_86_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_86_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_71_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_33_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.I B 3 1.B_70_64;1.B_87_81;1.B_33_27;1.B_86_80;1.B_71_65;1.A_127_112 1.A_123_108;1.A_127_112;1.A_128_113;1.B_25_19;1.B_27_21;1.B_28_22;1.B_29_23;1.B_30_24;1.B_31_25;1.B_33_27;1.B_52_46;1.B_57_51;1.B_68_62;1.B_69_63;1.B_70_64;1.B_71_65;1.B_72_66;1.B_85_79;1.B_86_80;1.B_87_81;1.B_88_82;1.B_126_120;1.B_222_193 15.0 1.32 12.0 0.76 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['63.90', '51.70'] ['25.04', '29.08'] ['12.57', '12.59'] ['0.00', '0.00'] ['-145.62', '89.02'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.66'] ['1.56'] Fail GSH -388452 181 1K0D__G__GSH 0.885 0.143 38.0 1.0 20.0 1.0 C 357.0 G 2.0 . True 0.192;0.122;0.172;0.305;0.1;0.094;0.093;0.094;0.133;0.174;0.19;0.22;0.4;0.25;0.185;0.389;0.214;0.108;0.128;0.087;0.123;0.142;0.108;0.214;0.123;0.101;0.097;0.142;0.105;0.206;0.125;0.092;0.109;0.111;0.101;0.113;0.106;0.091;0.1;0.108;0.106;0.091;0.115;0.128;0.121;0.129;0.099 1.051;-0.212;0.57;2.813;-0.543;-0.624;-0.767;-0.564;-0.062;-0.04;0.944;1.365;4.975;1.656;0.783;3.253;1.466;-0.535;-0.227;-0.774;-0.569;0.041;-0.385;1.486;-0.123;-0.914;-0.625;0.212;-0.454;1.132;-0.465;-0.738;-0.426;-0.347;-0.504;-0.329;-0.436;-0.855;-0.685;-0.711;-0.492;-0.724;-0.225;-0.153;-0.598;-0.544;-0.914 0.952;0.959;0.825;0.788;0.967;0.95;0.958;0.961;0.901;0.959;0.937;0.883;0.506;0.872;0.767;0.631;0.903;0.959;0.949;0.98;0.927;0.885;0.946;0.955;0.937;0.955;0.962;0.978;0.95;0.91;0.976;0.965;0.949;0.981;0.976;0.942;0.968;0.952;0.961;0.943;0.959;0.977;0.97;0.934;0.964;0.944;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.85;23.54;25.07;21.23;25.0;25.22;25.06;25.82;25.39;27.12;27.91;26.11;28.46;30.14;29.01;26.56;31.9;31.43;34.61;36.99;38.1;38.73;40.98;44.83;42.87;43.76;44.13;41.38;42.2;40.85;43.77;43.11;44.35;37.47;32.71;29.31;27.38;31.82;26.72;24.84;25.82;23.1;24.21;25.01;24.09;23.88;25.01;23.55;22.22;26.77;29.99;35.25;32.13;23.13;23.6;24.24;23.18;22.06;22.98;23.71;21.64;24.12;27.93;28.96;30.24;29.86;33.88;33.65;22.51;23.02;21.13;21.43;26.78;31.42;34.12;36.23;36.12;20.5;18.45;20.05;19.24;18.59;19.0;18.05;38.42;40.21;41.74;41.75;38.22;39.79;39.87;38.58;51.32;55.36;57.52;57.89;55.91;56.36;56.28;56.0;56.85;54.93;55.76;58.81;60.54;61.16;62.41;62.04;63.37;65.1;63.85;61.16;61.91;61.85;61.78;62.3;64.04;64.15;63.53;64.12;64.5;62.0;62.15;61.17;61.12;63.63;67.24;70.17;72.72;73.03;73.21;73.8;46.33;43.02;42.3;40.79;40.05;38.14;35.72;35.09;36.74;35.93;37.34;25.5;25.07;23.6;24.05;23.88;24.73;24.04;23.37;24.76;26.31;26.68;26.56;25.44;25.16;22.79;22.89;26.95;27.98;28.35;29.53;28.15;27.05;27.46;27.0;25.91;29.65;30.77;32.34;35.73;32.69;32.01;34.77;27.65;26.13;25.5;25.95;27.04;28.21;26.66;24.8;22.58;22.98;21.4;22.7;23.05;21.79;21.67;21.37;21.8;22.32;21.06;22.84;21.21;21.18;22.95;20.73;19.92;21.15;21.75;22.19;22.56;24.72;22.28;22.58;22.9;19.63;20.12;19.1;17.37;20.07;20.4;23.57;23.09;22.28;18.01;18.47;18.48;16.67;18.31;16.32;17.21;16.88;17.78;18.36;17.5;18.43;18.05;20.22;17.3;17.32;15.89;15.21;16.6;16.74;16.14;17.37;14.76;19.77;20.4;21.43;20.05;21.62;20.35;23.29;26.61;23.26;20.48;22.48;22.1;19.93;24.87;26.95;24.94;22.17;24.27;24.77;25.26;26.31;33.92;19.31;19.92;20.85;23.95;17.07;19.4;19.22;18.91;16.55;19.15;20.75;18.63;21.17;23.0;23.97;22.33;23.35;26.33;27.27;24.4;27.43;25.56;25.16;27.81;24.29;25.86;15.1;17.73;18.05;18.03;16.33;17.86;19.19;18.19;18.83;15.25;18.1;16.59;15.73;17.22;18.05;19.3;16.33;18.79;18.89;19.61;18.85;21.13;18.61;20.48;21.65;19.01;19.52;19.71;20.96;21.78;18.48;21.92;23.79;27.5;30.93;27.5;18.92;20.37;20.34;20.03;20.68;24.07;19.26;20.12;22.71;21.98;23.44;22.55;30.42;21.91;23.19;24.32;24.7;23.33;23.66;23.76;21.19;25.97;29.29;31.68;32.36;28.07;32.39;23.18;20.84;18.46;16.08;22.94;23.85;24.86;25.34;26.25;21.81;26.01;23.05;23.09;20.81;21.62;20.95;26.7;27.52;29.9;28.48;23.46;23.61;23.12;23.97;24.72;23.51;23.9;22.3;24.11;22.4;21.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;11;7;6;8;9;5;12;10;8;9;12;9;11;12;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;15;6;12;12;10;8;7;5;11;12;10;12 11;6;10;6;5;7;8;4;11;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;11;9;11 11;6;10;6;5;7;8;4;11;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1K0D_C:PHE.23-.;1K0D_C:SER.24-.;1K0D_C:HIS.25-.;1K0D_C:SER.27-.;1K0D_C:ALA.28-.;1K0D_C:PRO.29-.;1K0D_C:ASN.30-.;1K0D_C:GLY.31-.;1K0D_C:PHE.32-.;1K0D_C:LYS.33-.;1K0D_C:VAL.34-.;1K0D_C:LEU.50-.;1K0D_C:PHE.52-.;1K0D_C:ASN.53-.;1K0D_C:HIS.57-.;1K0D_C:ARG.58-.;1K0D_C:PHE.62-.;1K0D_C:ASN.66-.;1K0D_C:ASN.68-.;1K0D_C:ALA.69-.;1K0D_C:ARG.70-.;1K0D_C:VAL.71-.;1K0D_C:PRO.72-.;1K0D_C:ALA.73-.;1K0D_C:TRP.85-.;1K0D_C:GLU.86-.;1K0D_C:SER.87-.;1K0D_C:GLY.88-.;1K0D_C:ALA.89-.;1K0D_C:ILE.90-.;1K0D_C:GLN.125-.;1K0D_C:THR.126-.;1K0D_C:SER.127-.;1K0D_C:ALA.130-.;1K0D_C:PRO.131-.;1K0D_C:TRP.222-.;1K0D_D:ALA.120-.;1K0D_D:PHE.123-.;1K0D_D:PHE.124-.;1K0D_D:GLN.125-.;1K0D_D:THR.126-.;1K0D_D:SER.127-.;1K0D_D:GLY.128-.;1K0D_D:HIS.129-.;1K0D_D:ARG.153-.;1K0D_D:GLU.157-.;1K0D_D:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 27.88;30.2;28.51;30.34;23.47;33.18;36.84;39.38;40.88;40.48;40.71;39.79;34.38;40.74;43.67;41.58;44.56;47.09;49.18;47.14 27.8799991607666;30.200000762939453;28.510000228881836;30.34000015258789;23.469999313354492;33.18000030517578;36.84000015258789;39.380001068115234;40.880001068115234;40.480003356933594;40.709999084472656;39.790000915527344;34.380001068115234;40.7400016784668;43.66999816894531;41.58000183105469;44.560001373291016;47.09000015258789;49.18000030517578;47.13999938964844 22.225000381469727;23.049999237060547;23.130001068115234;22.964999198913574;23.110000610351562;24.834999084472656;25.929999351501465;27.844999313354492;29.65499973297119;28.349998474121094;30.55500030517578;32.689998626708984;32.069997787475586;31.100000381469727;29.649999618530273;39.790000915527344;40.980003356933594;40.72500038146973;41.58000183105469;39.58500099182129 False 20.0 20.0 0.0 0.3582601547241211 1.0767533779144287 2.2 0.26 0.21 14.08 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 9.38 7926.0 2.018437403719475 34.263624831037696 29.73500156402588 2.2 2.2 3.2 1K0D True 0.05 False False 1K0D_GSH_G 1k0d 2001-09-19 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.2 1k0d__2__1.C_1.D__1.G 1k0d 2 artifact 24 10 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037727,SCOP2__8025347,SCOP2__8025348,SCOP2__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037727,SCOP2__8025347,SCOP2__8025348,SCOP2__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.G C 2 1k0d__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 29.40435;-3.9121;13.215950000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 10 1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_71_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_86_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_30_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037727,SCOP2__8025347,SCOP2__8025348,SCOP2__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037727,SCOP2__8025347,SCOP2__8025348,SCOP2__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.J C 3 1.C_70_64;1.C_30_24;1.C_87_81;1.C_86_80;1.C_71_65;1.C_88_82;1.D_127_122 1.C_25_19;1.C_27_21;1.C_28_22;1.C_29_23;1.C_30_24;1.C_31_25;1.C_33_27;1.C_52_46;1.C_57_51;1.C_68_62;1.C_69_63;1.C_70_64;1.C_71_65;1.C_72_66;1.C_85_79;1.C_86_80;1.C_87_81;1.C_88_82;1.C_126_120;1.C_222_200;1.D_123_118;1.D_124_119;1.D_127_122;1.D_128_123 15.0 1.39 12.0 0.72 15.0 ['N1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['42', '348'] ['67.68', '38.37'] ['30.60', '14.80'] ['5.35', '2.60'] ['2.38', '4.02'] ['-152.84', '135.51'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.31', '2.61'] ['1.55', '1.55'] Fail GSH -396133 194 1R4W__E__GSH 0.923 0.183 44.19 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.113;0.126;0.152;0.12;0.132;0.19;0.171;0.121;0.189;0.185;0.091;0.132;0.154;0.347;0.418;0.529;0.76;0.509;0.645;0.183;0.168;0.174;0.238;0.17;0.198;0.177;0.309;0.398;0.113;0.154;0.114;0.149;0.121;0.157;0.137;0.165;0.222;0.226;0.155;0.144;0.425;0.162;0.193;0.168;0.282;0.248;0.179 -0.7;-0.568;-0.259;-0.474;-0.25;0.654;0.318;-0.513;0.344;0.584;-1.254;-0.567;0.007;3.051;3.789;4.803;9.562;5.641;8.044;-0.192;0.267;0.135;0.612;0.069;0.491;0.315;2.526;4.017;-0.663;-0.07;-0.46;-0.308;-0.422;0.081;-0.355;0.29;1.11;0.892;-0.377;-0.157;4.328;0.035;-0.068;0.164;1.68;0.857;nan 0.97;0.977;0.976;0.969;0.981;0.98;0.986;0.971;0.961;0.984;0.967;0.931;0.914;0.812;0.901;0.665;0.675;0.489;0.446;0.913;0.955;0.971;0.961;0.951;0.966;0.947;0.897;0.828;0.978;0.949;0.974;0.978;0.974;0.977;0.984;0.976;0.956;0.968;0.967;0.979;0.497;0.824;0.869;0.958;0.969;0.964;0.91 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.21;30.98;30.92;27.71;30.72;31.16;30.05;29.44;31.14;31.38;32.03;33.67;31.73;32.26;30.81;30.53;31.07;32.0;34.32;29.6;31.23;31.77;29.93;31.01;31.43;30.91;31.88;32.44;31.97;30.14;29.93;28.28;29.32;27.9;26.69;29.64;26.42;27.68;28.18;28.65;26.22;26.57;26.57;28.02;28.62;30.74;30.37;32.07;28.74;28.62;27.84;30.25;27.72;28.66;27.34;28.53;28.45;26.78;28.66;27.39;28.1;28.26;26.37;29.54;30.59;30.07;32.04;31.96;29.21;28.77;28.14;28.32;28.41;26.92;29.17;22.3;27.1;27.74;27.68;25.91;35.21;35.77;37.38;37.2;34.13;33.54;32.39;32.59;46.42;47.2;49.28;49.84;45.77;43.97;44.26;44.99;53.23;56.83;58.54;57.6;58.66;62.14;67.99;65.19;71.93;73.55;75.17;75.09;72.52;71.1;78.14;78.9;79.41;79.24;79.28;79.91;79.72;80.82;80.5;81.02;81.47;81.08;80.73;81.58;81.85;81.14;81.6;82.09;82.24;82.37;82.09;82.27;81.42;81.84;82.0;81.12;80.61;80.0;80.69;81.26;81.63;80.53;79.25;78.6;78.6;78.7;49.82;48.26;47.84;48.39;47.74;46.94;48.44;51.26;51.86;39.31;36.0;36.29;35.3;33.14;30.21;28.01;29.2;28.26;30.53;30.38;31.45;37.19;37.85;38.61;38.13;39.36;39.96;38.05;44.1;34.59;34.86;34.92;35.7;35.83;38.51;39.0;40.68;41.12;34.02;32.02;31.98;33.18;33.21;32.37;32.29;33.14;27.55;26.99;28.07;29.08;26.03;23.84;22.64;24.79;28.13;26.54;26.22;27.61;27.25;25.84;24.65;24.18;24.33;22.7;24.09;60.19;60.54;62.17;62.46;58.21;55.8;54.23;56.01;54.94;54.36;54.46;63.98;65.24;65.95;66.09;64.93;64.89;65.32;65.03;65.0;64.38;64.73;35.81;35.43;37.6;38.56;32.72;29.27;27.51;27.34;25.78;25.27;27.3;24.89;25.8;25.61;36.18;35.15;35.57;37.13;32.83;34.34;33.26;32.95;31.64;33.33;30.56;33.94;32.8;34.17;33.41;33.47;32.16;31.28;32.07;30.4;32.1;31.12;32.55;30.89;29.07;27.95;24.63;28.9;28.72;29.6;28.15;27.88;26.65;25.26;29.34;30.66;28.72;29.8;30.43;30.69;29.94;30.79;31.8;30.78;30.58;31.83;30.54;31.44;30.8;30.39;30.49;32.33;28.7;29.27;29.05;28.56;26.69;24.66;29.66;31.92;31.73;33.49;32.41;36.56;36.28;39.61;30.15;30.62;29.5;29.56;29.62;29.42;31.01;33.24;34.32;36.44;34.66;27.9;28.3;26.86;29.16;26.94;28.49;32.25;33.78;79.43;79.24;78.98;78.79;79.28;78.89;79.55;71.58;68.8;67.72;68.09;68.44;66.97;67.32;55.33;53.94;53.07;52.04;52.99;53.47;56.26;58.14;59.38;29.49;29.34;30.55;30.84;29.7;29.41;28.92;28.09;29.76;30.04;31.1;28.91;30.33;30.45;30.31;31.82;36.36;36.75;38.14;29.58;29.5;29.06;29.58;30.88;32.59;34.01;35.85;36.69;39.47;37.34;44.53;44.64;44.11;43.24;42.44;46.73;48.83;50.23;53.03;51.15;52.04;52.5;50.1;52.54;50.88;53.56;57.37;59.75;60.49;61.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;9;7;8;13;7;15;9;5;9;9;9;7;9;10;8;8;6;10;13;9;10;9;9;12;12;12;15;12;5;9;8;8;12;5;7;9;12;9;8;8;10;12;9;12;20 8;7;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;11;14;11;4;8;7;7;11;4;6;8;11;8;7;7;9;11;8;11;20 8;7;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;11;14;11;4;8;7;7;11;4;6;8;11;8;7;7;9;11;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1R4W_A:ASP.13-.;1R4W_A:VAL.14-.;1R4W_A:LEU.15-.;1R4W_A:SER.16-.;1R4W_A:PRO.17-.;1R4W_A:TYR.18-.;1R4W_A:SER.19-.;1R4W_A:TRP.20-.;1R4W_A:LEU.21-.;1R4W_A:GLY.22-.;1R4W_A:LEU.44-.;1R4W_A:ILE.47-.;1R4W_A:MET.48-.;1R4W_A:SER.51-.;1R4W_A:ASN.53-.;1R4W_A:GLN.54-.;1R4W_A:PRO.55-.;1R4W_A:PRO.56-.;1R4W_A:ALA.57-.;1R4W_A:LYS.62-.;1R4W_A:TYR.65-.;1R4W_A:ILE.66-.;1R4W_A:GLU.69-.;1R4W_A:ILE.70-.;1R4W_A:LEU.73-.;1R4W_A:PHE.77-.;1R4W_A:PHE.87-.;1R4W_A:PHE.88-.;1R4W_A:TRP.126-.;1R4W_A:PHE.181-.;1R4W_A:GLY.182-.;1R4W_A:LEU.183-.;1R4W_A:PRO.184-.;1R4W_A:THR.185-.;1R4W_A:PHE.198-.;1R4W_A:GLY.199-.;1R4W_A:SER.200-.;1R4W_A:ASP.201-.;1R4W_A:ARG.202-.;1R4W_A:MET.203-.;1R4W_B:PRO.56-.;1R4W_B:VAL.59-.;1R4W_B:LYS.62-.;1R4W_B:PHE.198-.;1R4W_B:ASP.201-.;1R4W_B:ARG.202-.;1R4W_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 36.96;37.41;36.09;33.64;35.6;39.04;43.9;46.54;49.71;45.01;46.9;46.2;47.26;44.76;46.01;47.28;48.82;50.25;50.59;51.75 36.96000289916992;37.40999984741211;36.09000015258789;33.63999938964844;35.599998474121094;39.040000915527344;43.900001525878906;46.540000915527344;49.709999084472656;45.0099983215332;46.900001525878906;46.20000076293945;47.26000213623047;44.76000213623047;46.0099983215332;47.28000259399414;48.81999969482422;50.25;50.59000015258789;51.75 32.40999984741211;32.06999969482422;31.085000038146973;30.655000686645508;30.8799991607666;32.244998931884766;31.8149995803833;32.06999969482422;35.84499931335449;31.8149995803833;32.099998474121094;33.44000053405762;33.94000244140625;32.06999969482422;31.635000228881836;37.12999725341797;46.720001220703125;47.860002517700195;53.03000068664551;47.28000259399414 False 20.0 20.0 0.0 0.2541530132293701 1.0186967849731443 2.5 0.26 0.2 13.43 0.8 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.19 5.88 7342.0 2.3208571736422265 40.63687143712887 37.29999923706055 2.5 2.5 5 1R4W True 0.06 False False 1R4W_GSH_E 1r4w 2003-10-08 dimeric X-RAY DIFFRACTION TRANSFERASE 4.0 2.5 1r4w__1__1.A_1.B__1.E 1r4w 1 artifact 27 12 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.E A 2 1r4w__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -43.4813;-5.958349999999999;-4.3609 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 27 12 1.A_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_201_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_201_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_201_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_18_type:hydrophobic_contacts;1.A_198_type:hydrophobic_contacts;1.B_202_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_202_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.J;1.I B;A 3;3 1.A_183_181;1.A_18_16;1.A_201_199;1.A_53_51;1.A_200_198;1.A_198_196;1.B_62_60;1.B_202_200 1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_19_17;1.A_21_19;1.A_44_42;1.A_48_46;1.A_53_51;1.A_54_52;1.A_56_54;1.A_62_60;1.A_66_64;1.A_69_67;1.A_73_71;1.A_181_179;1.A_182_180;1.A_183_181;1.A_184_182;1.A_198_196;1.A_199_197;1.A_200_198;1.A_201_199;1.B_59_57;1.B_62_60;1.B_201_199;1.B_202_200 15.0 2.48 12.0 1.45 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['53.98', '53.46'] ['21.99', '20.28'] ['0.13', '0.14'] ['2.97', '2.81'] ['-86.16', '91.51'] ['CG1,CD1', 'CB2,CA2', 'CB2,SG2', 'CA3,N3'] ['2693', '34', '136', '4520'] ['1.51', '1.53', '1.81', '1.46'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.03', '0.00', '0.00'] ['4.58', '5.13', '2.57', '3.13'] ['1.60', '1.58', '1.86', '1.52'] ['C2,CA2,N2', 'CA3,N3,C2'] ['3342', '302'] ['111.16', '122.34'] ['2.72', '1.44'] ['0.31', '0.31'] ['-3.99', '2.45'] ['100.31', '125.86'] ['SG2'] ['2.53'] ['0.47'] ['104'] Fail GSH -396134 195 1R4W__F__GSH 0.91 0.179 50.97 1.0 20.0 1.0 B 401.0 F 2.0 . True 0.509;0.579;0.237;0.183;0.137;0.226;0.155;0.128;0.15;0.132;0.165;0.171;0.201;0.185;0.216;0.203;0.104;0.147;0.162;0.414;0.382;0.481;0.49;0.425;0.364;0.193;0.094;0.193;0.13;0.199;0.12;0.116;0.378;0.146;0.153;0.166;0.172;0.177;0.148;0.168;0.213;0.24;0.282;0.248;0.237;0.183 5.641;6.951;1.291;-0.192;-0.355;0.892;-0.377;-0.489;-0.292;-0.287;0.266;0.32;0.784;0.685;0.785;0.849;-1.042;-0.316;0.137;4.092;3.26;4.15;5.344;4.328;3.489;-0.068;-1.033;0.453;-0.729;0.554;-0.781;-0.707;3.682;-0.045;-0.087;0.304;0.067;0.453;-0.065;0.164;0.996;1.39;1.68;0.857;1.363;nan 0.489;0.667;0.818;0.913;0.984;0.968;0.967;0.97;0.955;0.97;0.96;0.954;0.967;0.94;0.978;0.966;0.978;0.94;0.914;0.84;0.817;0.795;0.764;0.497;0.782;0.869;0.982;0.96;0.951;0.96;0.967;0.963;0.73;0.964;0.943;0.978;0.972;0.985;0.982;0.958;0.969;0.955;0.969;0.964;0.973;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 82.0;81.12;80.61;80.0;80.69;81.26;81.63;77.91;76.84;75.04;74.75;78.46;80.2;82.76;81.45;72.37;69.35;67.13;66.97;69.82;69.27;68.6;49.82;48.26;47.84;48.39;47.74;46.94;48.44;51.26;51.86;29.8;30.43;30.69;29.94;30.79;31.8;30.78;30.58;31.83;30.54;31.44;29.66;31.92;31.73;33.49;32.41;36.56;36.28;39.61;30.15;30.62;29.5;29.56;29.62;29.42;31.01;33.24;34.32;36.44;34.66;28.57;31.64;33.36;34.61;34.05;33.45;29.82;33.86;33.83;34.85;35.85;38.08;34.74;37.62;36.88;36.88;35.3;35.08;34.31;35.61;34.43;35.73;33.68;32.36;30.87;30.27;31.65;30.95;33.54;29.62;30.35;30.96;30.58;29.19;26.86;25.56;28.92;27.25;30.71;29.72;32.09;30.93;31.74;31.42;30.48;32.03;35.72;30.8;30.91;29.76;29.08;30.93;31.62;31.83;32.64;32.71;34.36;33.88;33.71;34.88;35.16;28.62;28.21;28.26;27.72;27.65;28.34;28.37;24.08;28.49;27.25;26.79;26.17;37.79;37.67;38.9;38.97;36.17;34.58;32.58;32.34;43.61;44.05;46.23;44.42;43.21;43.32;40.86;43.53;49.42;53.05;54.17;55.15;54.56;55.63;61.25;59.47;67.24;68.26;69.24;69.38;67.16;66.77;72.46;73.96;75.1;75.47;73.13;72.26;70.4;70.68;76.1;77.82;78.94;79.29;77.3;76.37;76.21;76.19;75.41;79.41;79.38;79.58;79.93;78.76;79.57;79.31;79.43;79.24;78.98;78.79;79.28;78.89;79.55;78.54;78.22;77.84;77.73;78.21;55.33;53.94;53.07;52.04;52.99;53.47;56.26;58.14;59.38;42.73;40.35;40.64;40.96;37.94;32.53;31.48;32.13;30.89;31.38;31.49;33.18;40.04;40.15;40.17;38.81;40.92;42.33;40.77;45.64;37.72;37.17;36.16;35.3;37.9;39.97;41.3;39.59;40.81;36.89;35.58;34.14;32.49;38.17;37.38;37.71;41.41;29.4;30.84;31.51;29.88;29.65;27.83;25.91;24.35;29.62;30.09;29.71;29.32;30.75;29.52;29.12;28.4;30.15;27.31;29.57;73.43;75.28;75.54;75.37;75.52;76.02;76.05;76.09;75.87;75.35;75.58;40.15;38.21;39.41;40.52;36.22;32.37;32.99;32.32;31.8;31.68;33.35;30.72;31.78;30.94;32.72;34.03;35.55;38.19;32.68;32.56;32.28;29.54;33.03;31.42;31.95;35.06;35.65;36.45;38.45;35.72;33.91;32.63;33.67;33.48;32.77;30.21;32.18;32.1;31.12;30.02;27.68;29.58;31.77;32.14;29.23;28.33;25.89;25.83;28.82;29.72;27.19;29.49;29.34;30.55;30.84;29.7;29.41;28.92;28.09;29.76;30.04;31.1;29.46;29.55;30.03;32.24;27.65;30.09;29.99;28.16;28.79;32.49;28.91;30.33;30.45;30.31;31.82;36.36;36.75;38.14;29.58;29.5;29.06;29.58;30.88;32.59;34.01;35.85;36.69;39.47;37.34;27.4;26.7;24.08;21.74;29.65;29.72;35.34;30.56;36.96;37.41;36.09;33.64;35.6;39.04;43.9;46.54;49.71;45.01;46.9;46.2;47.26;44.76;46.01;47.28;48.82;50.25;50.59;51.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;10;12;9;12;9;9;7;8;13;7;15;9;5;9;9;9;7;9;10;8;8;6;10;13;9;10;9;9;12;12;15;12;5;9;8;8;12;5;7;9;12;9;20 7;8;7;9;11;8;11;8;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;14;11;4;8;7;7;11;4;6;8;11;8;20 7;8;7;9;11;8;11;8;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;14;11;4;8;7;7;11;4;6;8;11;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1R4W_A:PRO.56-.;1R4W_A:MET.58-.;1R4W_A:VAL.59-.;1R4W_A:LYS.62-.;1R4W_A:PHE.198-.;1R4W_A:ASP.201-.;1R4W_A:ARG.202-.;1R4W_B:ASP.13-.;1R4W_B:LEU.15-.;1R4W_B:SER.16-.;1R4W_B:PRO.17-.;1R4W_B:TYR.18-.;1R4W_B:SER.19-.;1R4W_B:TRP.20-.;1R4W_B:LEU.21-.;1R4W_B:GLY.22-.;1R4W_B:LEU.44-.;1R4W_B:ILE.47-.;1R4W_B:MET.48-.;1R4W_B:SER.51-.;1R4W_B:ASN.53-.;1R4W_B:GLN.54-.;1R4W_B:PRO.55-.;1R4W_B:PRO.56-.;1R4W_B:ALA.57-.;1R4W_B:LYS.62-.;1R4W_B:TYR.65-.;1R4W_B:ILE.66-.;1R4W_B:GLU.69-.;1R4W_B:ILE.70-.;1R4W_B:LEU.73-.;1R4W_B:PHE.77-.;1R4W_B:PHE.87-.;1R4W_B:TRP.126-.;1R4W_B:PHE.181-.;1R4W_B:GLY.182-.;1R4W_B:LEU.183-.;1R4W_B:PRO.184-.;1R4W_B:THR.185-.;1R4W_B:PHE.198-.;1R4W_B:GLY.199-.;1R4W_B:SER.200-.;1R4W_B:ASP.201-.;1R4W_B:ARG.202-.;1R4W_B:MET.203-.;1R4W_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 44.53;44.64;44.11;43.24;42.44;46.73;48.83;50.23;53.03;51.15;52.04;52.5;50.1;52.54;50.88;53.56;57.37;59.75;60.49;61.17 44.529998779296875;44.63999938964844;44.1099967956543;43.2400016784668;42.44000244140625;46.72999954223633;48.82999801635742;50.22999954223633;53.029998779296875;51.14999771118164;52.040000915527344;52.5;50.099998474121094;52.540000915527344;50.880001068115234;53.560001373291016;57.369998931884766;59.75;60.4900016784668;61.16999816894531 32.12999725341797;32.32500076293945;30.94499969482422;30.77500057220459;31.010000228881836;33.78999900817871;32.3650016784668;33.795000076293945;38.864999771118164;33.60499954223633;35.060001373291016;35.720001220703125;35.94999885559082;35.060001373291016;34.369998931884766;45.63999938964844;51.204999923706055;51.69999885559082;52.78499984741211;51.14999771118164 False 20.0 20.0 0.0 0.2496266365051269 1.0186967849731443 2.5 0.26 0.2 13.43 0.8 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.19 5.88 7342.0 2.3208571736422265 40.63687143712887 37.29999923706055 2.5 2.5 5 1R4W True 0.06 False False 1R4W_GSH_F 1r4w 2003-10-08 dimeric X-RAY DIFFRACTION TRANSFERASE 4.0 2.5 1r4w__1__1.A_1.B__1.F 1r4w 1 artifact 27 14 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.F B 2 1r4w__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -43.42274999999999;-0.09020000000000006;5.4357500000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 14 1.B_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_201_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_201_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_201_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_18_type:hydrophobic_contacts;1.B_198_type:hydrophobic_contacts;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_202_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_202_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_202_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,SCOP2__8027946,SCOP2__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.J;1.I B;A 3;3 1.B_200_198;1.B_198_196;1.B_18_16;1.B_201_199;1.B_62_60;1.B_183_181;1.B_53_51;1.A_62_60;1.A_202_200 1.A_59_57;1.A_62_60;1.A_201_199;1.A_202_200;1.B_15_13;1.B_16_14;1.B_17_15;1.B_18_16;1.B_19_17;1.B_21_19;1.B_44_42;1.B_48_46;1.B_53_51;1.B_54_52;1.B_56_54;1.B_62_60;1.B_66_64;1.B_69_67;1.B_73_71;1.B_181_179;1.B_182_180;1.B_183_181;1.B_184_182;1.B_198_196;1.B_199_197;1.B_200_198;1.B_201_199 16.0 2.09 12.0 1.2 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['52.54', '52.17'] ['18.97', '18.65'] ['0.00', '0.01'] ['1.85', '1.81'] ['-92.95', '86.20'] ['CB1,CG1', 'CG1,CD1', 'CB2,CA2', 'O2,C2', 'C2,N3'] ['3419', '2693', '34', '10000', '1637'] ['1.52', '1.51', '1.53', '1.23', '1.33'] ['0.03', '0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.47', '3.99', '2.51', '2.18', '2.15'] ['1.60', '1.58', '1.55', '1.27', '1.38'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.20'] ['-2.28'] ['107.95'] Fail GSH -396135 196 1R4W__G__GSH 0.886 0.25 57.5 1.0 20.0 1.0 C 801.0 G 2.0 . True 0.161;0.166;0.162;0.229;0.216;0.224;0.161;0.205;0.222;0.118;0.139;0.162;0.339;0.223;0.301;0.22;0.183;0.211;0.191;0.145;0.201;0.168;0.128;0.196;0.18;0.334;0.277;0.125;0.147;0.148;0.195;0.223;0.155;0.209;0.253;0.275;0.254;0.181;0.24;0.178;0.176;0.173;0.213;0.196;0.207 -0.024;-0.031;0.179;1.266;1.111;1.141;0.236;0.605;1.128;-0.814;-0.45;0.137;2.927;0.925;1.701;1.125;0.547;1.01;-0.093;-0.137;0.587;-0.257;-0.634;0.458;0.365;2.945;1.99;-0.438;-0.188;0.04;0.442;1.172;0.049;0.851;1.584;1.933;1.286;-0.032;1.412;0.303;-0.279;0.248;0.708;0.167;nan 0.944;0.951;0.976;0.967;0.972;0.983;0.955;0.978;0.969;0.937;0.95;0.855;0.849;0.789;0.754;0.821;0.877;0.82;0.906;0.939;0.95;0.952;0.96;0.937;0.957;0.859;0.705;0.946;0.927;0.964;0.977;0.932;0.98;0.975;0.943;0.965;0.936;0.978;0.93;0.87;0.907;0.965;0.925;0.96;0.881 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.31;35.14;35.6;36.81;37.53;37.6;39.39;36.24;35.26;37.06;37.92;38.09;37.35;38.96;37.38;39.25;38.2;36.25;35.72;36.34;34.66;32.95;34.49;33.85;33.25;34.16;31.3;29.44;32.92;33.34;32.84;31.9;32.19;32.95;33.19;31.02;32.46;32.26;32.29;33.28;34.09;31.84;31.43;32.67;34.78;30.49;26.97;32.93;32.91;32.76;32.05;32.64;33.41;31.0;33.44;32.98;33.44;35.3;33.24;34.48;34.2;33.14;31.23;32.1;30.37;29.13;27.6;26.58;23.46;31.57;31.89;32.2;30.63;40.89;41.46;43.36;43.83;40.65;39.31;39.62;37.81;52.47;52.85;53.92;53.63;51.07;50.71;50.56;48.56;55.74;58.06;59.51;60.19;58.83;60.01;63.39;60.77;71.3;72.3;73.45;73.79;71.02;70.34;76.67;76.98;77.45;77.51;76.58;77.62;77.17;77.02;77.58;77.1;77.68;77.68;76.05;74.75;73.94;74.13;73.16;77.93;78.25;78.25;78.28;77.89;77.64;77.37;78.22;77.11;75.85;75.14;77.82;78.77;78.49;75.53;74.7;73.94;73.86;75.16;52.7;50.79;50.77;51.27;49.18;48.5;47.2;48.65;50.07;43.01;41.93;41.82;39.91;41.61;39.76;38.31;37.78;36.91;36.12;36.35;37.61;41.21;41.42;42.91;43.27;42.8;43.95;42.89;45.36;35.84;34.93;35.71;34.39;32.49;36.3;35.5;32.25;34.58;35.33;35.35;34.43;34.58;36.17;35.38;33.65;37.03;32.34;33.18;34.8;35.84;31.58;29.2;28.64;25.75;29.6;30.26;32.33;31.81;29.78;28.32;30.08;28.85;30.68;28.05;30.94;65.62;66.22;66.94;67.52;66.73;67.36;66.44;68.67;66.33;68.36;67.69;67.59;67.25;66.93;66.95;66.42;65.97;65.6;65.99;65.18;66.42;65.22;38.68;36.48;37.17;37.37;35.27;31.93;31.97;32.31;35.15;33.68;32.52;34.75;33.7;33.6;41.6;41.87;42.53;43.19;41.72;39.38;38.35;38.48;39.49;38.05;38.35;42.13;41.08;40.99;42.5;38.44;35.09;34.16;35.18;34.28;33.37;32.58;31.74;32.88;32.28;32.62;31.71;30.94;30.04;31.48;32.5;31.56;31.65;30.82;33.14;31.42;33.1;32.25;33.71;33.22;34.65;33.92;35.18;34.95;36.17;36.44;35.98;36.55;31.62;30.32;29.82;30.43;28.77;28.25;28.73;29.11;27.71;27.0;29.3;32.57;33.76;34.74;35.88;38.67;39.34;39.29;33.38;33.96;34.65;34.4;33.45;33.04;33.22;33.08;33.87;32.48;33.43;34.03;34.42;33.87;35.05;35.38;38.94;47.08;42.88;69.63;67.78;66.72;66.87;66.75;66.79;66.26;59.04;58.33;57.97;58.03;58.96;58.85;58.64;60.14;60.19;32.34;32.1;33.36;34.14;31.95;33.15;33.62;32.58;34.58;32.0;32.94;29.67;30.79;30.12;30.63;33.93;40.18;43.71;42.31;30.63;30.63;30.4;30.43;30.33;30.62;33.84;38.0;40.42;42.3;41.59;55.13;53.45;53.48;53.09;54.45;51.73;52.48;54.3;54.82;53.21;53.78;55.15;55.82;53.34;50.96;55.75;57.43;58.38;58.59;61.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;13;7;15;9;5;9;9;9;7;9;10;8;8;6;10;13;9;10;9;9;12;12;12;15;12;5;9;8;8;12;5;7;9;12;9;8;10;12;9;12;20 8;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;11;14;11;4;8;7;7;11;4;6;8;11;8;7;9;11;8;11;20 8;8;6;7;12;6;14;8;4;8;8;8;6;8;9;7;7;5;9;12;8;9;8;8;11;11;11;14;11;4;8;7;7;11;4;6;8;11;8;7;9;11;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1R4W_C:ASP.13-.;1R4W_C:LEU.15-.;1R4W_C:SER.16-.;1R4W_C:PRO.17-.;1R4W_C:TYR.18-.;1R4W_C:SER.19-.;1R4W_C:TRP.20-.;1R4W_C:LEU.21-.;1R4W_C:GLY.22-.;1R4W_C:LEU.44-.;1R4W_C:ILE.47-.;1R4W_C:MET.48-.;1R4W_C:SER.51-.;1R4W_C:ASN.53-.;1R4W_C:GLN.54-.;1R4W_C:PRO.55-.;1R4W_C:PRO.56-.;1R4W_C:ALA.57-.;1R4W_C:LYS.62-.;1R4W_C:TYR.65-.;1R4W_C:ILE.66-.;1R4W_C:GLU.69-.;1R4W_C:ILE.70-.;1R4W_C:LEU.73-.;1R4W_C:PHE.77-.;1R4W_C:PHE.87-.;1R4W_C:PHE.88-.;1R4W_C:TRP.126-.;1R4W_C:PHE.181-.;1R4W_C:GLY.182-.;1R4W_C:LEU.183-.;1R4W_C:PRO.184-.;1R4W_C:THR.185-.;1R4W_C:PHE.198-.;1R4W_C:GLY.199-.;1R4W_C:SER.200-.;1R4W_C:ASP.201-.;1R4W_C:ARG.202-.;1R4W_C:MET.203-.;1R4W_D:VAL.59-.;1R4W_D:LYS.62-.;1R4W_D:PHE.198-.;1R4W_D:ASP.201-.;1R4W_D:ARG.202-.;1R4W_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 52.33;53.51;54.17;52.4;55.87;52.98;54.64;57.94;59.17;57.15;57.94;58.77;57.69;58.62;57.63;60.21;61.87;61.61;63.18;62.29 52.32999801635742;53.5099983215332;54.16999816894531;52.400001525878906;55.869998931884766;52.980003356933594;54.63999938964844;57.94000244140625;59.16999816894531;57.14999771118164;57.94000244140625;58.77000045776367;57.689998626708984;58.619998931884766;57.62999725341797;60.209999084472656;61.869998931884766;61.6099967956543;63.18000030517578;62.290000915527344 34.69499969482422;34.15999984741211;33.84000015258789;33.23500061035156;33.25000190734863;36.14499855041504;34.80500030517578;35.720001220703125;39.415000915527344;35.45000076293945;37.80999755859375;41.400001525878906;40.81999969482422;37.349998474121094;36.54999923706055;52.32999801635742;57.28999900817871;57.94000244140625;58.6299991607666;57.28999900817871 False 20.0 20.0 0.0 0.2437415122985839 1.0186967849731443 2.5 0.26 0.2 13.43 0.8 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.19 5.88 7342.0 2.3208571736422265 40.63687143712887 37.29999923706055 2.5 2.5 5 1R4W True 0.06 False False 1R4W_GSH_G 1r4w 2003-10-08 dimeric X-RAY DIFFRACTION TRANSFERASE 4.0 2.5 1r4w__2__1.C_1.D__1.G 1r4w 2 artifact 26 11 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.G C 2 1r4w__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 2.88535;28.607199999999995;-26.502550000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 1.C_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_201_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_201_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_18_type:hydrophobic_contacts;1.C_198_type:hydrophobic_contacts;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_202_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_202_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.K C 3 1.C_183_181;1.C_198_196;1.C_18_16;1.C_201_199;1.C_200_198;1.C_62_60;1.D_62_60;1.D_202_200 1.C_15_13;1.C_16_14;1.C_17_15;1.C_18_16;1.C_19_17;1.C_21_19;1.C_44_42;1.C_48_46;1.C_53_51;1.C_54_52;1.C_56_54;1.C_62_60;1.C_66_64;1.C_69_67;1.C_73_71;1.C_181_179;1.C_182_180;1.C_183_181;1.C_184_182;1.C_198_196;1.C_199_197;1.C_200_198;1.C_201_199;1.D_62_60;1.D_201_199;1.D_202_200 15.0 2.34 12.0 1.44 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C3,CA3,N3,C2'] ['3406', '3314', '348'] ['53.68', '53.44', '43.27'] ['21.24', '20.24', '19.50'] ['0.29', '0.06', '0.22'] ['2.55', '2.81', '4.31'] ['-87.54', '91.43', '145.83'] ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'C2,N3', 'CA3,N3'] ['2693', '10000', '1901', '3516', '34', '10000', '1637', '4520'] ['1.51', '1.23', '1.34', '1.52', '1.53', '1.23', '1.33', '1.46'] ['0.02', '0.02', '0.02', '0.03', '0.01', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['3.62', '3.06', '2.24', '2.55', '2.62', '2.28', '2.43', '3.15'] ['1.58', '1.29', '1.38', '1.59', '1.55', '1.27', '1.38', '1.52'] ['CB1,CG1,CD1', 'CA3,N3,C2'] ['372', '302'] ['113.04', '122.34'] ['2.23', '1.44'] ['0.69', '0.00'] ['-3.50', '2.13'] ['105.22', '125.41'] ['O12'] ['2.40'] ['0.47'] ['111'] Fail GSH -396136 197 1R4W__H__GSH 0.881 0.207 54.83 1.0 20.0 1.0 D 901.0 H 2.0 . True 0.183;0.14;0.191;0.209;0.254;0.181;0.131;0.149;0.132;0.149;0.164;0.13;0.127;0.135;0.121;0.131;0.145;0.118;0.197;0.183;0.53;0.385;0.185;0.195;0.176;0.145;0.173;0.125;0.127;0.103;0.116;0.29;0.132;0.132;0.127;0.146;0.159;0.124;0.173;0.17;0.18;0.213;0.196;0.152;0.25 0.547;-0.333;-0.093;0.851;1.286;-0.032;-0.446;-0.308;-0.287;0.016;0.197;-0.318;-0.401;-0.537;-0.357;-0.602;-0.349;-0.582;0.722;0.554;4.816;3.703;0.578;0.75;-0.279;-0.137;0.119;-0.791;-0.651;-1.059;-0.707;2.208;-0.307;-0.439;-0.269;-0.357;0.172;-0.455;0.248;0.363;0.458;0.708;0.167;-0.026;nan 0.877;0.903;0.906;0.975;0.936;0.978;0.974;0.958;0.976;0.983;0.965;0.985;0.953;0.979;0.986;0.977;0.945;0.936;0.899;0.776;0.544;0.646;0.84;0.682;0.907;0.922;0.963;0.961;0.973;0.98;0.949;0.872;0.963;0.964;0.977;0.983;0.977;0.969;0.965;0.966;0.982;0.925;0.96;0.952;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 78.22;77.11;75.85;75.14;77.82;78.77;78.49;67.39;65.49;64.71;64.85;65.36;63.89;63.97;52.7;50.79;50.77;51.27;49.18;48.5;47.2;48.65;50.07;32.25;33.71;33.22;34.65;33.92;35.18;34.95;36.17;36.44;35.98;36.55;29.3;32.57;33.76;34.74;35.88;38.67;39.34;39.29;33.38;33.96;34.65;34.4;33.45;33.04;33.22;33.08;33.87;32.48;33.43;28.06;28.47;29.51;29.13;30.85;30.11;30.47;32.1;32.99;33.27;34.83;36.18;33.42;33.87;36.19;33.09;35.0;33.16;33.79;34.74;32.62;25.97;32.18;30.57;29.48;30.05;29.02;30.58;31.29;28.3;28.77;27.81;27.06;26.99;28.96;30.33;30.81;33.23;32.07;34.02;34.43;27.49;29.07;30.07;31.26;28.9;30.75;29.93;30.86;30.05;30.41;30.49;29.28;30.05;31.04;28.35;29.16;30.76;30.4;31.05;32.58;28.73;27.7;27.37;26.68;27.61;28.79;28.59;28.56;26.93;27.77;28.21;27.65;36.75;36.19;38.52;37.94;35.0;33.57;31.8;31.39;45.49;46.63;48.54;47.56;45.1;45.52;44.43;46.73;51.67;54.71;56.08;56.65;56.58;59.12;65.03;62.8;65.13;68.08;70.11;71.43;67.08;68.02;71.49;73.29;75.64;75.88;81.03;81.51;81.52;82.06;81.84;82.77;83.66;83.73;83.46;80.92;80.31;79.44;79.37;80.26;79.92;80.03;78.34;77.35;77.1;76.6;77.14;77.26;77.5;76.5;75.75;75.12;75.11;74.7;59.04;58.33;57.97;58.03;58.96;58.85;58.64;60.14;60.19;49.84;47.0;46.37;45.87;44.38;42.69;39.09;41.02;36.62;38.56;37.66;38.57;45.47;45.69;46.48;48.6;47.0;46.51;46.83;49.18;40.14;39.48;38.18;36.87;40.37;40.22;40.43;38.32;41.81;38.51;37.87;35.51;35.05;38.97;39.54;39.49;42.4;31.93;31.67;33.62;34.39;29.49;28.12;26.76;28.33;30.68;31.53;33.09;34.68;31.37;32.15;31.72;33.42;31.27;30.05;31.29;64.73;65.9;66.99;68.25;66.13;67.24;67.26;67.95;67.59;68.73;68.67;35.34;35.62;36.31;36.52;34.65;31.35;32.24;31.65;33.06;32.21;32.16;31.0;30.87;29.72;35.91;35.6;36.89;38.56;35.84;36.37;35.22;34.34;36.12;36.11;36.77;35.52;34.68;34.69;35.37;33.26;32.34;31.46;32.8;31.39;33.22;31.85;31.11;30.56;29.46;29.0;29.16;30.88;30.91;30.63;27.87;27.39;27.83;27.47;29.63;32.21;27.37;32.34;32.1;33.36;34.14;31.95;33.15;33.62;32.58;34.58;32.0;32.94;33.72;33.09;32.84;33.03;31.36;31.26;31.09;28.92;31.6;34.49;29.67;30.79;30.12;30.63;33.93;40.18;43.71;42.31;30.63;30.63;30.4;30.43;30.33;30.62;33.84;38.0;40.42;42.3;41.59;29.65;31.14;31.26;30.95;33.14;35.67;42.17;39.15;52.33;53.51;54.17;52.4;55.87;52.98;54.64;57.94;59.17;57.15;57.94;58.77;57.69;58.62;57.63;60.21;61.87;61.61;63.18;62.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;8;10;12;9;12;9;9;7;8;13;7;15;9;5;9;9;9;7;5;10;8;8;6;10;13;9;10;9;9;12;12;15;12;5;9;8;8;12;5;7;9;12;9;20 7;7;9;11;8;11;8;8;6;7;12;6;14;8;4;8;8;8;6;4;9;7;7;5;9;12;8;9;8;8;11;11;14;11;4;8;7;7;11;4;6;8;11;8;20 7;7;9;11;8;11;8;8;6;7;12;6;14;8;4;8;8;8;6;4;9;7;7;5;9;12;8;9;8;8;11;11;14;11;4;8;7;7;11;4;6;8;11;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1R4W_C:PRO.56-.;1R4W_C:VAL.59-.;1R4W_C:LYS.62-.;1R4W_C:PHE.198-.;1R4W_C:ASP.201-.;1R4W_C:ARG.202-.;1R4W_D:ASP.13-.;1R4W_D:LEU.15-.;1R4W_D:SER.16-.;1R4W_D:PRO.17-.;1R4W_D:TYR.18-.;1R4W_D:SER.19-.;1R4W_D:TRP.20-.;1R4W_D:LEU.21-.;1R4W_D:GLY.22-.;1R4W_D:LEU.44-.;1R4W_D:ILE.47-.;1R4W_D:MET.48-.;1R4W_D:SER.51-.;1R4W_D:GLY.52-.;1R4W_D:GLN.54-.;1R4W_D:PRO.55-.;1R4W_D:PRO.56-.;1R4W_D:ALA.57-.;1R4W_D:LYS.62-.;1R4W_D:TYR.65-.;1R4W_D:ILE.66-.;1R4W_D:GLU.69-.;1R4W_D:ILE.70-.;1R4W_D:LEU.73-.;1R4W_D:PHE.77-.;1R4W_D:PHE.87-.;1R4W_D:TRP.126-.;1R4W_D:PHE.181-.;1R4W_D:GLY.182-.;1R4W_D:LEU.183-.;1R4W_D:PRO.184-.;1R4W_D:THR.185-.;1R4W_D:PHE.198-.;1R4W_D:GLY.199-.;1R4W_D:SER.200-.;1R4W_D:ASP.201-.;1R4W_D:ARG.202-.;1R4W_D:MET.203-.;1R4W_G:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 55.13;53.45;53.48;53.09;54.45;51.73;52.48;54.3;54.82;53.21;53.78;55.15;55.82;53.34;50.96;55.75;57.43;58.38;58.59;61.23 55.12999725341797;53.45000076293945;53.480003356933594;53.09000015258789;54.45000076293945;51.72999954223633;52.480003356933594;54.29999923706055;54.81999969482422;53.209999084472656;53.78000259399414;55.14999771118164;55.81999969482422;53.34000015258789;50.96000289916992;55.75;57.43000030517578;58.380001068115234;58.59000015258789;61.22999954223633 34.4900016784668;33.670000076293945;33.08000183105469;31.774999618530273;33.43000030517578;33.670000076293945;33.09000015258789;33.22999954223633;35.404998779296875;33.220001220703125;33.755001068115234;35.11000061035156;35.52000045776367;33.42000198364258;33.125;47.20000076293945;51.345001220703125;52.845001220703125;54.55999946594238;52.029998779296875 False 20.0 20.0 0.0 0.2415006160736084 1.0186967849731443 2.5 0.26 0.2 13.43 0.8 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.19 5.88 7342.0 2.3208571736422265 40.63687143712887 37.29999923706055 2.5 2.5 5 1R4W True 0.06 False False 1R4W_GSH_H 1r4w 2003-10-08 dimeric X-RAY DIFFRACTION TRANSFERASE 4.0 2.5 1r4w__2__1.C_1.D__1.H 1r4w 2 artifact 25 13 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.H D 2 1r4w__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -3.1803;19.3779;-26.3108 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 1.D_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_183_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_201_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_201_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_18_type:hydrophobic_contacts;1.D_198_type:hydrophobic_contacts;1.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_202_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_202_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_202_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_202_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.C;1.D C;D 1;1 226;226 CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473;CATH__3.40.30.10,SCOP2B__8040325,Pfam__PF01323,UniProt__P24473 1.L;1.K D;C 3;3 1.D_200_198;1.D_198_196;1.D_201_199;1.D_62_60;1.D_183_181;1.D_18_16;1.C_62_60;1.C_202_200 1.C_59_57;1.C_62_60;1.C_201_199;1.C_202_200;1.D_15_13;1.D_16_14;1.D_17_15;1.D_18_16;1.D_19_17;1.D_21_19;1.D_44_42;1.D_48_46;1.D_56_54;1.D_62_60;1.D_66_64;1.D_69_67;1.D_73_71;1.D_181_179;1.D_182_180;1.D_183_181;1.D_184_182;1.D_198_196;1.D_199_197;1.D_200_198;1.D_201_199 15.0 1.96 12.0 1.42 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C3,CA3,N3,C2'] ['3406', '3314', '348'] ['53.16', '52.92', '40.69'] ['20.06', '19.45', '16.64'] ['0.19', '0.27', '2.93'] ['2.32', '2.41', '2.87'] ['-90.01', '89.31', '140.44'] ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'O2,C2'] ['2693', '10000', '1901', '10000'] ['1.51', '1.23', '1.34', '1.23'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['3.34', '3.31', '2.13', '2.54'] ['1.57', '1.30', '1.38', '1.28'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.06'] ['-3.78'] ['104.59'] ['O31'] ['2.00'] ['0.61'] ['43'] Fail GSH -401581 111 4OFM__E__GSH 0.878 0.204 26.53 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.172;0.181;0.194;0.199;0.14;0.159;0.14;0.201;0.312;0.224;0.135;0.195;0.125;0.184;0.172;0.178;0.22;0.161;0.173;0.141;0.191;0.142;0.148;0.133;0.299;0.27;0.164;0.1;0.135;0.113;0.147;0.109;0.215;0.245;0.25 -0.061;-0.024;0.074;-0.066;-0.274;-0.116;-0.274;0.264;2.098;0.04;-0.804;0.177;-0.473;-0.137;-0.139;0.16;0.565;-0.087;-0.275;-0.344;-0.01;-0.362;-0.607;-0.455;0.895;1.433;-0.269;-0.915;-0.579;-1.028;-0.26;-0.927;0.595;0.463;0.336 0.921;0.895;0.906;0.886;0.899;0.884;0.931;0.806;0.827;0.796;0.945;0.875;0.965;0.91;0.902;0.93;0.886;0.907;0.912;0.938;0.881;0.92;0.965;0.959;0.859;0.817;0.909;0.968;0.942;0.966;0.969;0.957;0.862;0.846;0.891 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.88;20.84;21.5;21.6;20.5;20.37;20.68;20.37;20.71;20.61;20.75;20.83;22.04;22.96;23.15;23.0;23.8;23.95;24.22;24.07;24.65;24.06;24.19;24.55;24.18;23.91;24.44;24.29;25.15;24.2;25.52;23.51;22.95;22.44;22.16;23.2;23.83;24.3;24.91;24.79;24.73;25.39;22.51;22.49;22.44;22.26;22.1;21.86;22.04;21.35;21.85;21.92;21.92;21.95;21.15;42.12;41.05;40.15;37.21;40.64;40.47;41.14;40.28;40.49;40.43;40.79;41.3;41.3;41.63;42.31;40.8;34.22;33.93;33.97;34.29;33.61;33.44;32.72;31.64;32.6;26.9;25.36;23.93;23.67;25.14;25.18;24.67;24.82;21.94;21.43;21.28;22.36;21.08;21.09;21.38;20.66;21.23;20.82;21.2;20.53;20.48;20.07;20.0;19.95;19.67;19.5;19.08;19.91;20.25;20.23;20.21;20.58;19.83;19.55;19.44;19.26;19.77;19.47;20.15;19.25;19.06;18.79;19.67;19.09;19.23;19.29;18.57;19.03;19.42;19.16;18.85;18.87;18.93;16.89;16.04;15.71;15.32;15.62;15.67;15.44;15.48;15.57;15.27;15.1;15.09;15.08;14.76;15.48;15.52;15.64;15.79;15.56;15.55;15.43;15.4;15.16;15.2;15.44;15.62;15.43;15.59;14.82;14.65;14.79;14.79;14.52;14.8;14.47;14.4;14.34;14.22;14.2;14.19;13.95;13.13;13.52;14.09;14.39;13.69;13.78;23.38;24.73;24.21;23.99;26.32;27.97;29.12;30.09;30.7;28.62;30.63;30.91;31.52;31.31;32.51;34.33;32.98;33.93;33.85;33.56;33.92;27.61;27.38;27.45;26.82;27.33;27.0;26.84;27.27;26.91;26.94;27.02;27.43;7.54;7.82;7.98;7.99;7.93;8.15;9.4;9.64;10.0;9.93;9.56;9.49;9.65;9.4;10.54;10.95;11.32;11.28;10.91;10.89;10.74;10.66;10.79;12.45;12.75;13.4;13.3;12.53;12.63;14.11;14.57;15.34;15.27;14.43;14.31;14.71;13.86;16.26;17.34;17.8;18.2;17.51;17.85;18.34;18.53;18.29;18.8;18.6;18.73;24.04;25.26;25.97;27.53;26.34;27.18;27.61;28.82;27.55;31.12;30.36;28.42;27.63;30.7;31.03;31.75;31.84;32.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;6;5;12;6;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;10;13;12;7;9;10;7;9;13;10;10 12;11;8;11;4;5;4;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;12;6;8;9;6;8;12;9;9 12;11;8;11;4;5;4;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;12;6;8;9;6;8;12;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFM_A:TYR.8-.;4OFM_A:PHE.9-.;4OFM_A:ILE.11-.;4OFM_A:ARG.12-.;4OFM_A:GLY.13-.;4OFM_A:ALA.14-.;4OFM_A:GLY.15-.;4OFM_A:PHE.39-.;4OFM_A:ALA.40-.;4OFM_A:LYS.43-.;4OFM_A:LEU.46-.;4OFM_A:PHE.48-.;4OFM_A:GLY.49-.;4OFM_A:GLN.50-.;4OFM_A:VAL.51-.;4OFM_A:PRO.52-.;4OFM_A:VAL.53-.;4OFM_A:ALA.62-.;4OFM_A:GLN.63-.;4OFM_A:SER.64-.;4OFM_A:LEU.65-.;4OFM_A:ALA.66-.;4OFM_A:ILE.67-.;4OFM_A:SER.96-.;4OFM_A:LYS.103-.;4OFM_A:TYR.107-.;4OFM_A:PHE.206-.;4OFM_B:SER.90-.;4OFM_B:ASP.93-.;4OFM_B:GLN.94-.;4OFM_B:SER.96-.;4OFM_B:ASP.97-.;4OFM_B:TYR.98-.;4OFM_B:GLU.101-.;4OFM_B:LYS.131-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 24.08;25.13;25.56;25.73;25.18;25.1;25.37;25.99;25.57;26.81;26.88;27.28;26.68;26.54;26.45;27.7;28.63;28.78;29.18;28.05 24.079999923706055;25.130001068115234;25.559999465942383;25.73000144958496;25.18000030517578;25.100000381469727;25.369998931884766;25.989999771118164;25.56999969482422;26.809999465942383;26.8799991607666;27.280000686645508;26.68000030517578;26.540000915527344;26.44999885559082;27.700000762939453;28.630001068115234;28.780000686645508;29.18000030517578;28.049999237060547 15.429999351501465;15.620000839233398;15.630000591278076;15.789999961853027;15.434999465942383;19.549999237060547;19.829999923706055;20.18000030517578;20.730000495910645;20.71000099182129;22.070000648498535;24.0049991607666;22.040000915527344;22.040000915527344;22.260000228881836;24.119999885559082;24.649999618530273;24.65999984741211;26.265000343322754;25.100000381469727 False 20.0 20.0 0.0 0.5701704025268555 2.864025831222534 2.64 0.2692 0.2192 6.41 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.42 3.04 6887.0 1.9211289319103184 17.963841633972372 15.949999809265137 2.64 2.64 3.7 4OFM True 0.0499999999999999 False True 4OFM_GSH_E 4ofm 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.64 4ofm__1__1.A__1.E 4ofm 1 artifact 19 9 1.A A 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.E A 2 4ofm__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.498849999999997;19.489200000000004;-46.31105 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 9 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.I A 3 1.A_65_63;1.A_50_48;1.A_63_61;1.A_43_41;1.A_64_62;1.A_51_49 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_107_105;1.B_93_92;1.B_94_93;1.B_97_96 15.0 0.87 18.0 1.24 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['42.09', '60.83'] ['17.82', '22.33'] ['7.15', '18.49'] ['2.38', '0.00'] ['-104.00', '136.71'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.62', '0.15'] ['2.77', '2.90'] ['117.30', '122.81'] ['O32', 'N1', 'HSG'] ['2.03', '2.47', '1.64'] ['0.58', '0.48', '0.46'] ['21', '40', '51'] Pass GSH -401582 112 4OFM__F__GSH__A 0.899 0.228 10.69 1.0 40.0 1.0 B 301.0 F 2.0 . A True 0.167;0.126;0.128;0.133;0.195;0.156;0.193;0.152;0.162;0.189;0.125;0.166;0.15;0.122;0.168;0.176;0.188;0.155;0.112;0.167;0.222;0.158;0.164;0.122;0.126;0.146;0.147;0.116;0.142;0.147;0.2;0.514;0.269;0.389;0.203 0.018;-0.7;-0.839;-0.455;0.222;-0.608;-0.314;-0.251;-0.213;0.091;-0.948;0.072;-0.246;-0.513;-0.212;-0.507;-0.052;-0.399;-0.645;-0.35;0.594;-0.128;-0.257;-0.651;-0.864;-0.274;-0.634;-0.738;-0.696;-0.26;-0.234;5.152;1.185;3.207;0.293 0.913;0.975;0.962;0.959;0.88;0.883;0.905;0.91;0.92;0.897;0.955;0.89;0.91;0.952;0.857;0.865;0.89;0.954;0.978;0.909;0.931;0.923;0.938;0.942;0.963;0.922;0.955;0.96;0.953;0.969;0.886;0.674;0.828;0.441;0.879 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.6;9.6;9.53;9.3;9.47;9.43;9.35;9.3;9.43;9.64;9.21;8.95;8.86;8.78;9.62;9.75;10.39;10.36;9.41;9.24;9.07;9.03;8.99;13.13;13.52;14.09;14.39;13.69;13.78;14.61;14.83;15.24;16.21;14.76;15.1;15.21;15.12;17.52;18.01;19.19;18.83;17.49;17.2;16.86;16.33;16.84;19.27;19.64;19.62;21.05;19.95;20.73;21.06;20.85;20.7;13.86;13.76;13.35;13.55;14.13;14.55;14.14;12.93;12.38;12.1;12.09;11.92;11.6;11.51;11.48;11.38;11.58;11.43;11.3;12.0;11.86;11.74;11.66;11.6;11.6;11.8;11.51;11.73;11.53;11.49;11.99;11.99;11.82;11.81;12.24;12.33;12.29;12.41;11.51;11.67;12.06;12.72;12.06;12.12;11.91;12.09;12.04;11.6;11.58;11.47;11.89;24.36;23.45;23.55;23.27;22.37;21.85;21.98;21.23;21.48;20.82;21.31;22.27;22.28;21.74;22.04;22.92;23.72;24.47;25.18;25.97;15.68;14.62;13.67;13.88;14.73;14.89;14.76;15.02;10.89;10.53;10.36;10.09;10.37;10.13;9.96;10.13;9.85;10.01;9.95;10.44;10.46;10.51;10.65;10.64;10.44;10.4;10.68;10.41;10.36;10.38;10.38;10.32;10.19;9.89;9.68;9.57;9.99;9.98;9.91;9.66;9.59;9.49;9.36;9.56;9.63;9.61;9.71;9.84;9.99;10.11;9.87;9.76;9.95;8.08;7.7;7.46;7.32;7.7;7.24;7.12;7.07;7.13;7.18;7.14;7.13;7.19;7.14;7.1;6.98;6.98;7.13;6.92;6.83;6.97;6.95;6.98;7.07;6.94;6.91;6.92;6.92;6.94;6.93;6.97;7.02;6.97;6.99;7.01;7.11;7.11;7.03;7.07;7.0;7.04;12.45;12.75;13.4;13.3;12.53;12.63;30.63;30.88;30.88;31.24;31.98;32.39;33.03;33.45;33.73;46.28;50.25;48.89;48.17;53.66;57.23;58.52;59.84;60.75;60.79;61.77;62.2;51.82;53.1;55.09;57.06;52.0;52.01;51.27;53.06;60.0;61.87;60.97;60.58;62.49;63.44;65.66;62.98;22.66;23.23;23.06;22.61;24.3;24.83;24.8;25.54;25.08;25.73;25.56;22.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;7;9;10;10;8;13;12;9;5;6;5;12;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;10;13;9;9;12 6;8;9;6;8;9;9;7;12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12 6;8;9;6;8;9;9;7;12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFM_A:SER.90-.;4OFM_A:ASP.93-.;4OFM_A:GLN.94-.;4OFM_A:SER.96-.;4OFM_A:ASP.97-.;4OFM_A:GLU.101-.;4OFM_A:LYS.131-.;4OFM_B:THR.7-.;4OFM_B:TYR.8-.;4OFM_B:PHE.9-.;4OFM_B:ILE.11-.;4OFM_B:GLY.13-.;4OFM_B:ALA.14-.;4OFM_B:GLY.15-.;4OFM_B:PHE.39-.;4OFM_B:LYS.43-.;4OFM_B:LEU.46-.;4OFM_B:PHE.48-.;4OFM_B:GLY.49-.;4OFM_B:GLN.50-.;4OFM_B:VAL.51-.;4OFM_B:PRO.52-.;4OFM_B:VAL.53-.;4OFM_B:ALA.62-.;4OFM_B:GLN.63-.;4OFM_B:SER.64-.;4OFM_B:LEU.65-.;4OFM_B:ALA.66-.;4OFM_B:ILE.67-.;4OFM_B:SER.96-.;4OFM_B:LYS.103-.;4OFM_B:TYR.107-.;4OFM_B:ILE.110-.;4OFM_B:MET.112-.;4OFM_B:PHE.206-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 20.0 False 13.17;13.17;13.03;12.92;12.75;13.24;13.33;13.37;13.2;13.5;13.66;13.72;13.42;13.63;14.04;13.98;14.1;14.13;14.25;14.07 13.170000076293945;13.170000076293945;13.029999732971191;12.920000076293945;12.75;13.239999771118164;13.329999923706055;13.369999885559082;13.199999809265137;13.5;13.660000801086426;13.720000267028809;13.420000076293945;13.630000114440918;14.039999961853027;13.979999542236328;14.100000381469727;14.130000114440918;14.25;14.069999694824219 9.620000839233398;9.680000305175781;9.660000801086426;9.964999675750732;9.59000015258789;10.40999984741211;11.34000015258789;11.459999561309814;12.394999980926514;11.600000381469727;11.664999961853027;11.600000381469727;11.600000381469727;11.800000190734863;12.369999885559082;11.729999542236328;13.21999979019165;13.394999980926514;13.460000038146973;13.630000114440918 True 20.0 20.0 0.0 0.577387809753418 2.864025831222534 2.64 0.2692 0.2192 6.41 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.42 3.04 6887.0 1.9211289319103184 17.963841633972372 15.949999809265137 2.64 2.64 3.7 4OFM True 0.0499999999999999 False True 4OFM_GSH_F 4ofm 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.64 4ofm__1__1.B__1.F 4ofm 1 artifact 17 7 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.F B 2 4ofm__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 29.39405;33.9234;-28.25795 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 7 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.B_63_62;1.B_51_50;1.B_50_49;1.B_43_42;1.B_64_63 1.A_93_91;1.A_94_92;1.A_97_95;1.B_8_7;1.B_9_8;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_107_106 15.0 0.72 18.0 1.04 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '367', '117', '116', '1178', '1624', '285', '285'] ['57.30', '60.28', '22.13', '73.65', '171.03', '172.26', '60.95', '62.01'] ['50.12', '23.70', '12.71', '32.55', '10.47', '9.13', '21.43', '19.51'] ['9.69', '5.29', '4.39', '13.22', '2.85', '0.88', '13.10', '15.42'] ['2.13', '0.27', '2.56', '0.00', '0.25', '0.18', '0.00', '0.00'] ['38.34', '141.62', '-84.90', '152.00', '-1.93', '178.68', '-62.77', '115.72'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.08'] ['2.17'] ['120.77'] ['HB22', 'O11', 'HA2', 'HA32'] ['1.82', '2.19', '1.89', '1.89'] ['0.44', '0.43', '0.40', '0.40'] ['59', '70', '85', '85'] Pass GSH -401583 113 4OFM__F__GSH__B 0.899 0.228 10.69 1.0 40.0 1.0 B 301.0 F 2.0 . B False 0.167;0.126;0.128;0.133;0.195;0.156;0.193;0.152;0.162;0.189;0.125;0.166;0.15;0.122;0.168;0.176;0.188;0.155;0.112;0.167;0.222;0.158;0.164;0.122;0.126;0.146;0.147;0.116;0.142;0.147;0.2;0.514;0.269;0.389;0.203 0.018;-0.7;-0.839;-0.455;0.222;-0.608;-0.314;-0.251;-0.213;0.091;-0.948;0.072;-0.246;-0.513;-0.212;-0.507;-0.052;-0.399;-0.645;-0.35;0.594;-0.128;-0.257;-0.651;-0.864;-0.274;-0.634;-0.738;-0.696;-0.26;-0.234;5.152;1.185;3.207;0.293 0.913;0.975;0.962;0.959;0.88;0.883;0.905;0.91;0.92;0.897;0.955;0.89;0.91;0.952;0.857;0.865;0.89;0.954;0.978;0.909;0.931;0.923;0.938;0.942;0.963;0.922;0.955;0.96;0.953;0.969;0.886;0.674;0.828;0.441;0.879 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;7;9;10;10;8;13;12;9;5;6;5;12;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;10;13;9;9;12 6;8;9;6;8;9;9;7;12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12 6;8;9;6;8;9;9;7;12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFM_A:SER.90-.;4OFM_A:ASP.93-.;4OFM_A:GLN.94-.;4OFM_A:SER.96-.;4OFM_A:ASP.97-.;4OFM_A:GLU.101-.;4OFM_A:LYS.131-.;4OFM_B:THR.7-.;4OFM_B:TYR.8-.;4OFM_B:PHE.9-.;4OFM_B:ILE.11-.;4OFM_B:GLY.13-.;4OFM_B:ALA.14-.;4OFM_B:GLY.15-.;4OFM_B:PHE.39-.;4OFM_B:LYS.43-.;4OFM_B:LEU.46-.;4OFM_B:PHE.48-.;4OFM_B:GLY.49-.;4OFM_B:GLN.50-.;4OFM_B:VAL.51-.;4OFM_B:PRO.52-.;4OFM_B:VAL.53-.;4OFM_B:ALA.62-.;4OFM_B:GLN.63-.;4OFM_B:SER.64-.;4OFM_B:LEU.65-.;4OFM_B:ALA.66-.;4OFM_B:ILE.67-.;4OFM_B:SER.96-.;4OFM_B:LYS.103-.;4OFM_B:TYR.107-.;4OFM_B:ILE.110-.;4OFM_B:MET.112-.;4OFM_B:PHE.206-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 20.0 False 7.71;7.66;7.59;7.58;7.45;7.66;7.67;7.72;7.63;7.81;7.84;7.97;7.96;7.79;7.69;8.14;8.18;8.22;8.32;8.16 13.170000076293945;13.170000076293945;13.029999732971191;12.920000076293945;12.75;13.239999771118164;13.329999923706055;13.369999885559082;13.199999809265137;13.5;13.660000801086426;13.720000267028809;13.420000076293945;13.630000114440918;14.039999961853027;13.979999542236328;14.100000381469727;14.130000114440918;14.25;14.069999694824219 9.620000839233398;9.680000305175781;9.660000801086426;9.964999675750732;9.59000015258789;10.40999984741211;11.34000015258789;11.459999561309814;12.394999980926514;11.600000381469727;11.664999961853027;11.600000381469727;11.600000381469727;11.800000190734863;12.369999885559082;11.729999542236328;13.21999979019165;13.394999980926514;13.460000038146973;13.630000114440918 False 20.0 20.0 0.0 0.5666625499725342 2.864025831222534 2.64 0.2692 0.2192 6.41 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.42 3.04 6887.0 1.9211289319103184 17.963841633972372 15.949999809265137 2.64 2.64 3.7 4OFM True 0.0499999999999999 False True 4OFM_GSH_F 4ofm 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.64 4ofm__1__1.B__1.F 4ofm 1 artifact 17 7 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.F B 2 4ofm__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 29.39405;33.9234;-28.25795 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 7 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.B_63_62;1.B_51_50;1.B_50_49;1.B_43_42;1.B_64_63 1.A_93_91;1.A_94_92;1.A_97_95;1.B_8_7;1.B_9_8;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_107_106 15.0 0.77 18.0 1.27 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['111.20', '111.78'] ['44.04', '45.21'] ['3.81', '0.37'] ['1.40', '3.51'] ['143.10', '-36.22'] ['O12,C1,CA1', 'CG1,CB1,CA1'] ['639', '29'] ['113.38', '113.84'] ['3.41', '2.33'] ['0.08', '0.89'] ['2.37', '-2.14'] ['121.44', '108.85'] Pass GSH -401584 114 4OFM__G__GSH 0.907 0.228 12.86 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.133;0.146;0.163;0.119;0.131;0.09;0.235;0.117;0.223;0.178;0.177;0.127;0.108;0.109;0.169;0.122;0.166;0.161;0.124;0.184;0.14;0.213;0.19;0.13;0.195;0.304;0.249;0.309;0.423;0.179;0.149;0.159;0.125;0.132;0.157 -0.655;-0.529;-0.385;-0.552;-0.521;-0.938;0.165;-0.947;0.81;-0.485;-0.209;-0.803;-0.699;-1.078;-0.183;-0.646;-0.227;-0.435;-0.622;-0.137;-0.358;0.302;0.333;-0.874;0.408;0.952;1.113;1.778;3.711;-0.053;-0.233;-0.259;-0.877;-0.469;-0.286 0.943;0.931;0.923;0.961;0.937;0.97;0.89;0.947;0.881;0.917;0.899;0.954;0.97;0.95;0.926;0.96;0.962;0.933;0.957;0.932;0.974;0.903;0.938;0.969;0.89;0.876;0.748;0.776;0.775;0.897;0.952;0.923;0.942;0.955;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.82;7.88;7.83;7.88;7.98;8.01;7.9;7.97;7.91;7.96;7.94;7.9;7.73;7.75;7.74;7.54;7.69;7.7;7.75;7.75;7.66;7.79;7.75;8.25;8.38;8.41;8.46;8.52;8.59;8.65;8.61;7.71;7.67;7.62;7.56;7.64;7.66;7.8;7.82;7.62;7.86;7.91;7.98;7.97;13.68;14.5;14.81;14.76;15.25;16.01;16.52;16.88;17.43;13.83;13.57;13.68;13.37;13.4;13.06;12.92;12.75;12.87;12.77;12.89;13.95;14.0;14.3;14.39;14.19;13.33;12.88;12.38;12.3;13.02;12.94;13.13;13.06;13.21;9.33;8.88;8.48;8.35;8.79;8.71;8.75;8.64;7.72;7.54;7.39;7.21;7.55;7.65;7.63;7.64;7.65;7.76;7.75;7.3;7.23;7.18;7.15;7.05;6.86;6.74;6.58;6.82;6.83;6.82;6.83;6.83;6.7;6.64;6.58;6.57;6.61;6.53;6.62;6.6;6.69;6.76;6.88;6.64;6.63;6.63;6.85;6.93;7.04;7.04;6.89;6.83;6.89;7.18;6.89;6.66;6.77;6.81;6.77;6.81;6.74;6.39;6.22;6.04;6.16;6.22;5.84;5.76;5.53;5.41;5.93;6.0;6.12;6.25;6.12;5.27;5.13;4.98;4.9;5.13;5.1;4.87;4.82;4.74;4.81;4.86;4.86;4.81;4.87;4.6;4.47;4.33;4.37;4.47;4.22;4.13;4.08;4.0;4.11;4.11;4.11;4.11;10.9;11.43;12.1;12.65;11.3;11.42;28.19;29.57;30.16;31.57;30.65;32.35;32.92;33.24;33.02;46.92;49.24;50.99;52.67;50.17;50.86;52.05;51.23;51.97;51.42;51.27;51.45;58.01;59.5;59.86;61.85;59.31;59.94;59.05;61.31;60.8;59.72;59.13;59.93;59.2;58.51;56.23;56.58;17.74;17.65;17.09;16.39;18.12;18.11;18.38;18.43;18.84;18.8;18.94;16.68;5.31;5.35;5.37;5.4;5.42;5.5;5.22;5.25;5.21;5.16;5.34;5.4;5.44;5.51;5.22;5.17;5.18;5.2;5.15;5.15;5.11;5.03;5.13;5.36;5.39;5.46;5.5;5.33;5.25;5.64;5.81;6.05;6.03;5.74;5.74;5.67;5.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;5;6;5;10;12;6;10;9;12;5;10;8;8;8;9;6;10;7;9;6;9;7;10;13;9;9;12;7;9;10;7;9 12;11;8;4;5;4;9;11;5;9;8;11;4;9;7;7;7;8;5;9;6;8;5;8;6;9;12;8;8;12;6;8;9;6;8 12;11;8;4;5;4;9;11;5;9;8;11;4;9;7;7;7;8;5;9;6;8;5;8;6;9;12;8;8;12;6;8;9;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFM_C:TYR.8-.;4OFM_C:PHE.9-.;4OFM_C:ILE.11-.;4OFM_C:GLY.13-.;4OFM_C:ALA.14-.;4OFM_C:GLY.15-.;4OFM_C:LYS.36-.;4OFM_C:PHE.39-.;4OFM_C:ALA.40-.;4OFM_C:LYS.43-.;4OFM_C:LEU.46-.;4OFM_C:PHE.48-.;4OFM_C:GLY.49-.;4OFM_C:GLN.50-.;4OFM_C:VAL.51-.;4OFM_C:PRO.52-.;4OFM_C:VAL.53-.;4OFM_C:LEU.61-.;4OFM_C:ALA.62-.;4OFM_C:GLN.63-.;4OFM_C:SER.64-.;4OFM_C:LEU.65-.;4OFM_C:ALA.66-.;4OFM_C:ILE.67-.;4OFM_C:SER.96-.;4OFM_C:LYS.103-.;4OFM_C:TYR.107-.;4OFM_C:ILE.110-.;4OFM_C:MET.112-.;4OFM_C:PHE.206-.;4OFM_D:SER.90-.;4OFM_D:ASP.93-.;4OFM_D:GLN.94-.;4OFM_D:SER.96-.;4OFM_D:ASP.97-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 11.14;11.17;10.92;10.42;11.28;11.62;11.89;12.31;12.0;12.92;13.43;13.84;13.47;13.81;14.04;14.47;14.52;14.55;14.33;15.15 11.140000343322754;11.170000076293945;10.920000076293945;10.420000076293945;11.279999732971191;11.620000839233398;11.890000343322754;12.3100004196167;12.0;12.920000076293945;13.429999351501465;13.84000015258789;13.469999313354492;13.8100004196167;14.039999961853027;14.469999313354492;14.520000457763672;14.550000190734863;14.329999923706055;15.15000057220459 5.7799999713897705;6.25;6.579999923706055;6.630000114440918;6.570000171661377;6.71999979019165;6.825000286102295;7.1000001430511475;7.684999942779541;7.730000019073486;7.925000190734863;7.900000095367432;7.789999961853027;7.910000324249268;11.620000839233398;7.900000095367432;11.620000839233398;11.945000171661377;12.880000114440918;12.75 False 20.0 20.0 0.0 0.5646684169769287 2.864025831222534 2.64 0.2692 0.2192 6.41 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.42 3.04 6887.0 1.9211289319103184 17.963841633972372 15.949999809265137 2.64 2.64 3.7 4OFM True 0.0499999999999999 False True 4OFM_GSH_G 4ofm 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.64 4ofm__2__1.C__1.G 4ofm 2 artifact 20 8 1.C C 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C;1.D C;D 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.G C 2 4ofm__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 7.02805;6.7753;2.85285 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 8 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrophobic_contacts;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C;1.D C;D 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C_50_49;1.C_63_62;1.C_43_42;1.C_64_63;1.C_51_50 1.C_8_7;1.C_9_8;1.C_11_10;1.C_14_13;1.C_39_38;1.C_43_42;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_62_61;1.C_63_62;1.C_64_63;1.C_65_64;1.C_67_66;1.C_107_106;1.C_112_111;1.D_93_92;1.D_94_93;1.D_97_96 15.0 0.79 18.0 1.47 23.0 ['O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['3406', '117', '116', '843'] ['96.41', '92.74', '42.79', '49.30'] ['52.80', '14.01', '30.07', '21.54'] ['0.41', '10.81', '13.00', '0.27'] ['3.85', '0.00', '0.00', '4.39'] ['-13.73', '-159.33', '83.15', '140.00'] ['CB1,CG1,CD1', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '3342', '85', '34'] ['113.04', '111.16', '109.76', '114.19'] ['2.23', '2.72', '2.06', '1.12'] ['0.71', '0.00', '0.83', '2.17'] ['-2.89', '-2.25', '2.49', '4.15'] ['106.58', '105.03', '114.91', '118.86'] Pass GSH -401585 115 4OFM__H__GSH 0.92 0.185 10.48 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.115;0.156;0.124;0.195;0.139;0.194;0.243;0.164;0.181;0.122;0.163;0.123;0.129;0.186;0.249;0.168;0.171;0.157;0.112;0.155;0.167;0.159;0.197;0.097;0.158;0.118;0.138;0.107;0.12;0.132;0.245;0.285;0.235 -0.706;-0.299;-0.89;0.408;-0.526;0.274;0.257;-0.183;-0.024;-0.993;0.032;-0.637;-0.42;0.048;1.187;-0.599;-0.294;-0.37;-0.645;-0.501;-0.213;-0.114;0.227;-1.013;-0.463;-0.664;-0.762;-0.868;-1.022;-0.469;1.052;1.667;0.754 0.956;0.925;0.974;0.89;0.942;0.888;0.801;0.892;0.878;0.958;0.931;0.964;0.92;0.88;0.849;0.898;0.885;0.938;0.975;0.918;0.922;0.94;0.959;0.984;0.929;0.965;0.954;0.963;0.966;0.955;0.836;0.822;0.881 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.86;5.83;5.89;5.89;5.78;5.78;6.69;6.94;7.33;7.27;6.82;6.76;6.72;6.62;7.7;8.03;8.59;8.66;7.99;7.96;7.95;8.03;7.91;10.9;11.43;12.1;12.65;11.3;11.42;12.7;13.34;14.11;13.59;13.27;13.24;13.3;13.06;15.2;16.09;16.25;16.15;16.47;17.27;17.65;17.74;17.99;17.78;18.04;18.47;22.34;22.76;22.9;23.0;22.51;23.15;23.74;24.38;24.89;9.18;9.21;9.47;9.61;9.01;8.85;8.86;8.83;8.8;8.9;8.93;8.98;9.68;9.78;9.85;9.77;9.83;10.04;10.19;10.18;10.26;10.36;10.21;9.47;9.41;9.2;9.22;9.36;9.38;9.34;9.39;8.13;7.89;7.78;7.72;7.71;7.68;7.55;7.52;7.73;7.43;7.33;7.32;7.23;17.3;16.6;16.28;15.34;16.28;16.11;16.03;16.04;15.85;15.82;15.89;16.05;15.98;15.47;15.06;16.02;12.26;12.16;12.02;12.32;12.16;12.28;12.21;12.14;12.26;10.48;10.35;10.51;10.74;10.25;10.21;10.27;10.13;9.74;9.49;9.18;9.2;9.41;9.4;9.49;9.52;9.61;9.63;9.64;9.05;8.8;8.57;8.48;8.38;8.38;8.3;8.19;8.52;8.69;8.74;8.84;8.72;8.22;8.2;8.1;8.32;8.36;8.45;8.43;7.79;7.72;7.58;7.54;7.78;7.75;7.78;7.42;7.41;7.47;7.3;7.34;7.35;7.37;6.05;5.91;5.71;5.58;5.89;5.55;5.43;5.47;5.52;5.29;5.24;5.2;5.12;5.12;5.43;5.42;5.48;5.5;5.38;5.27;5.64;5.71;5.89;5.91;5.66;5.65;5.65;5.63;6.08;6.32;6.58;6.75;6.32;6.86;7.13;7.39;7.39;7.11;7.11;7.1;7.21;5.36;5.39;5.46;5.5;5.33;5.25;16.39;17.03;17.83;18.27;17.16;17.4;17.79;17.46;17.42;17.75;17.37;17.26;30.49;31.1;30.98;30.89;31.93;31.86;32.14;31.79;23.17;22.95;22.49;23.09;23.19;23.77;23.82;24.23;24.22;24.81;24.68;21.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;7;9;13;10;13;12;9;5;6;5;12;6;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;13;9;12 6;8;9;6;8;12;9;12;11;8;4;5;4;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;12;8;12 6;8;9;6;8;12;9;12;11;8;4;5;4;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFM_C:SER.90-.;4OFM_C:ASP.93-.;4OFM_C:GLN.94-.;4OFM_C:SER.96-.;4OFM_C:ASP.97-.;4OFM_C:TYR.98-.;4OFM_C:LYS.131-.;4OFM_D:TYR.8-.;4OFM_D:PHE.9-.;4OFM_D:ILE.11-.;4OFM_D:GLY.13-.;4OFM_D:ALA.14-.;4OFM_D:GLY.15-.;4OFM_D:PHE.39-.;4OFM_D:ALA.40-.;4OFM_D:LYS.43-.;4OFM_D:LEU.46-.;4OFM_D:PHE.48-.;4OFM_D:GLY.49-.;4OFM_D:GLN.50-.;4OFM_D:VAL.51-.;4OFM_D:PRO.52-.;4OFM_D:VAL.53-.;4OFM_D:ALA.62-.;4OFM_D:GLN.63-.;4OFM_D:SER.64-.;4OFM_D:LEU.65-.;4OFM_D:ALA.66-.;4OFM_D:ILE.67-.;4OFM_D:SER.96-.;4OFM_D:TYR.107-.;4OFM_D:MET.112-.;4OFM_D:PHE.206-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 9.04;9.14;8.82;8.51;8.58;9.35;9.75;10.24;10.37;10.75;11.21;11.38;11.55;11.3;11.65;11.66;11.67;11.57;11.17;11.86 9.039999961853027;9.140000343322754;8.820000648498535;8.510000228881836;8.579999923706055;9.350000381469727;9.75;10.239999771118164;10.369999885559082;10.75;11.210000038146973;11.380000114440918;11.550000190734863;11.300000190734863;11.65000057220459;11.660000801086426;11.670000076293945;11.569999694824219;11.170000076293945;11.860000610351562 7.950000286102295;7.950000286102295;7.7149999141693115;7.539999961853027;7.579999923706055;8.320000648498535;8.429999351501465;8.574999809265137;8.800000190734863;8.825000286102295;8.979999542236328;9.275000095367432;9.160000324249268;9.380000114440918;10.224999904632568;10.039999961853027;10.260000228881836;10.315000057220459;11.300000190734863;10.255000114440918 False 20.0 20.0 0.0 0.5392823219299316 2.864025831222534 2.64 0.2692 0.2192 6.41 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.42 3.04 6887.0 1.9211289319103184 17.963841633972372 15.949999809265137 2.64 2.64 3.7 4OFM True 0.0499999999999999 False True 4OFM_GSH_H 4ofm 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.64 4ofm__2__1.D__1.H 4ofm 2 artifact 19 8 1.D D 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C;1.D C;D 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.H D 2 4ofm__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 6.918799999999999;21.87815;21.2138 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 8 1.D_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrophobic_contacts;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C;1.D C;D 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.L D 3 1.D_63_62;1.D_51_50;1.D_50_49;1.D_43_42;1.D_64_63 1.C_93_92;1.C_94_93;1.C_97_96;1.D_8_7;1.D_9_8;1.D_14_13;1.D_39_38;1.D_43_42;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_62_61;1.D_63_62;1.D_64_63;1.D_65_64;1.D_107_106;1.D_112_111 15.0 1.24 18.0 1.5 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '117', '116', '285', '285'] ['95.14', '102.35', '59.40', '56.45', '98.83', '98.79'] ['37.99', '35.71', '6.47', '6.22', '30.13', '30.83'] ['3.30', '0.42', '43.68', '43.46', '5.92', '5.52'] ['1.82', '1.77', '0.00', '0.00', '0.70', '0.70'] ['131.85', '-48.49', '-124.19', '113.61', '123.70', '-56.48'] ['CB2,CA2', 'O32,C3'] ['34', '9831'] ['1.53', '1.30'] ['0.01', '0.03'] ['0.00', '0.00'] ['3.05', '-2.17'] ['1.56', '1.23'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['2669', '471', '34', '85'] ['122.02', '115.83', '111.28', '109.76'] ['1.83', '1.73', '1.43', '2.06'] ['0.05', '0.49', '2.01', '0.39'] ['-3.81', '3.28', '3.52', '-2.19'] ['115.05', '121.52', '116.31', '105.25'] ['O2', 'C2'] ['2.02', '2.39'] ['0.59', '0.53'] ['18', '26'] Pass GSH -401588 118 4OFN__C__GSH 0.691 0.296 39.19 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.223;0.211;0.241;0.197;0.195;0.184;0.241;0.306;0.416;0.236;0.182;0.237;0.269;0.177;0.21;0.241;0.222;0.174;0.225;0.218;0.258;0.21;0.28;0.525;0.367;0.633;0.232;0.155;0.166;0.192;0.188;0.241;0.239 0.716;0.408;0.77;0.483;0.405;0.311;0.84;0.975;3.182;0.768;0.284;0.528;1.283;0.145;0.418;1.071;0.34;0.116;0.472;0.738;1.022;0.617;0.678;5.32;2.637;6.822;0.71;-0.149;-0.166;-0.036;0.311;0.836;0.211 0.882;0.916;0.892;0.929;0.879;0.91;0.839;0.715;0.7;0.867;0.931;0.88;0.803;0.936;0.911;0.887;0.884;0.95;0.894;0.929;0.861;0.891;0.801;0.557;0.682;0.674;0.832;0.951;0.945;0.917;0.916;0.873;0.896 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.99;34.04;35.09;35.69;33.2;33.27;33.38;33.4;33.64;33.63;33.74;34.16;35.48;36.65;36.66;35.71;37.31;37.77;38.73;37.42;39.33;38.04;38.99;36.84;36.62;35.24;34.54;37.05;36.63;38.7;37.0;33.76;33.54;32.49;31.99;32.36;31.63;31.09;30.6;31.93;31.35;31.08;30.87;30.68;42.25;41.26;42.25;41.69;40.79;40.2;38.84;41.21;38.47;40.85;39.48;41.15;40.83;41.23;40.48;41.81;42.17;43.02;43.35;44.6;38.87;37.62;37.77;38.77;37.13;37.1;36.9;36.36;37.38;38.09;38.52;38.94;37.44;37.1;38.12;35.95;38.0;35.82;36.87;38.6;39.27;38.56;39.33;37.24;36.56;35.43;35.04;36.3;36.51;37.97;38.38;38.89;35.06;34.13;33.51;33.95;34.46;34.9;35.38;32.65;32.24;32.22;32.28;31.53;31.42;32.16;32.33;32.46;32.23;32.44;33.31;33.61;33.76;32.94;32.77;32.32;32.16;33.62;32.27;32.03;31.28;31.03;32.51;33.48;33.87;33.41;34.91;31.1;30.54;30.29;29.97;30.66;31.13;30.6;30.58;30.63;30.49;31.15;31.37;32.12;30.93;30.97;31.23;30.86;31.03;31.82;30.55;30.36;30.09;30.27;30.28;30.71;30.21;30.85;33.79;34.21;35.51;36.12;33.91;32.9;42.59;42.81;44.74;44.93;42.81;42.25;40.48;40.67;39.77;44.47;45.38;47.54;48.32;45.66;43.85;42.07;44.11;40.65;42.67;40.96;39.74;47.23;46.7;48.29;48.65;44.48;44.25;43.1;42.26;49.24;48.86;50.38;50.77;46.48;45.78;43.53;43.9;39.16;37.86;36.99;37.43;38.43;38.82;37.79;40.37;38.27;40.89;39.82;35.9;31.57;31.66;31.66;31.62;32.01;32.25;31.21;31.23;31.4;31.5;31.22;31.12;31.09;31.15;31.5;31.74;31.79;31.98;31.93;32.24;32.38;32.37;32.62;31.66;31.75;31.95;32.2;31.58;31.45;31.9;32.17;32.44;32.74;32.19;32.04;32.02;32.05;35.0;34.72;34.29;34.28;34.6;34.19;34.22;33.82;33.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;5;6;5;12;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;10;13;9;9;12;7;9;10;7;9;10 12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12;6;8;9;6;8;9 12;11;8;4;5;4;11;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8;8;12;6;8;9;6;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFN_A:TYR.8-.;4OFN_A:PHE.9-.;4OFN_A:ILE.11-.;4OFN_A:GLY.13-.;4OFN_A:ALA.14-.;4OFN_A:GLY.15-.;4OFN_A:PHE.39-.;4OFN_A:LYS.43-.;4OFN_A:LEU.46-.;4OFN_A:PHE.48-.;4OFN_A:GLY.49-.;4OFN_A:GLN.50-.;4OFN_A:VAL.51-.;4OFN_A:PRO.52-.;4OFN_A:VAL.53-.;4OFN_A:ALA.62-.;4OFN_A:GLN.63-.;4OFN_A:SER.64-.;4OFN_A:LEU.65-.;4OFN_A:ALA.66-.;4OFN_A:ILE.67-.;4OFN_A:SER.96-.;4OFN_A:LYS.103-.;4OFN_A:TYR.107-.;4OFN_A:ILE.110-.;4OFN_A:MET.112-.;4OFN_A:PHE.206-.;4OFN_B:SER.90-.;4OFN_B:ASP.93-.;4OFN_B:GLN.94-.;4OFN_B:SER.96-.;4OFN_B:ASP.97-.;4OFN_B:LYS.131-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19 39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984 32.13999938964844;32.375;32.28000259399414;32.380001068115234;32.255001068115234;33.90999984741211;34.46000289916992;36.404998779296875;37.69500160217285;37.595001220703125;38.64500045776367;38.88999938964844;38.66499900817871;37.8700008392334;38.94000053405762;38.88999938964844;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984 False 20.0 20.0 0.0 0.373924970626831 0.7725253105163574 2.69 0.3304 0.2925 4.0 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.63 15.33 3404.0 1.611975165640981 38.21812286556257 37.32999801635742 2.69 2.69 4.4 4OFN True 0.0379 False False 4OFN_GSH_C 4ofn 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.69 4ofn__1__1.A_1.B__1.C 4ofn 1 artifact 18 7 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.C A 2 4ofn__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -7.803649999999999;-25.653699999999997;15.73005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 18 7 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A_50_49;1.A_63_62;1.A_64_63;1.A_51_50;1.B_97_95 1.A_8_7;1.A_9_8;1.A_11_10;1.A_14_13;1.A_39_38;1.A_43_42;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_107_106;1.A_112_111;1.B_93_91;1.B_97_95 15.0 0.72 18.0 1.16 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '3406', '117', '116', '285', '285'] ['98.24', '105.41', '93.33', '85.02', '42.61', '72.91', '73.10'] ['42.00', '38.76', '52.53', '11.77', '30.42', '11.38', '10.74'] ['2.06', '0.82', '0.12', '18.94', '12.60', '1.39', '9.52'] ['3.64', '3.84', '4.70', '0.00', '0.00', '0.35', '0.35'] ['137.21', '-43.92', '-16.97', '-151.20', '82.75', '-82.25', '97.67'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.78'] ['-3.46'] ['110.31'] Fail GSH -401589 119 4OFN__D__GSH 0.751 0.325 39.19 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.236;0.233;0.232;0.21;0.157;0.274;0.244;0.286;0.232;0.201;0.157;0.185;0.367;0.27;0.32;0.245;0.275;0.224;0.214;0.234;0.216;0.207;0.261;0.191;0.216;0.176;0.312;0.23;0.257;0.188;0.459;0.364;0.47 0.979;0.729;0.465;0.617;-0.286;0.61;1.037;1.488;0.637;0.537;-0.145;0.324;1.67;1.258;2.214;0.279;1.182;0.595;0.709;0.491;0.506;0.577;1.166;0.347;0.265;0.143;1.706;0.912;1.007;0.311;2.719;2.866;4.407 0.876;0.881;0.914;0.891;0.914;0.805;0.919;0.796;0.871;0.89;0.901;0.841;0.781;0.796;0.759;0.835;0.8;0.881;0.932;0.819;0.875;0.896;0.95;0.937;0.923;0.936;0.802;0.842;0.89;0.916;0.742;0.654;0.775 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.06;34.72;34.29;34.63;35.73;36.6;33.01;33.79;34.49;35.02;34.51;34.14;33.56;34.59;34.66;35.41;35.03;35.82;35.66;36.71;37.99;38.3;38.95;33.79;34.21;35.51;36.12;33.91;32.9;36.12;37.58;38.09;39.32;38.21;38.15;37.95;38.41;44.04;43.59;41.77;41.46;44.26;43.41;44.38;43.44;44.54;37.86;37.56;38.43;39.24;36.81;36.42;36.06;36.49;35.8;36.21;35.85;35.65;38.38;39.23;39.48;38.89;39.16;39.23;40.12;38.48;40.29;38.65;39.55;39.34;38.79;37.91;37.66;38.54;38.22;39.44;37.86;35.81;35.24;34.58;34.36;34.36;33.79;33.87;33.49;33.59;34.48;34.68;34.77;34.85;44.81;44.81;45.69;45.4;45.36;45.21;46.13;46.14;47.47;43.76;42.67;43.12;42.57;41.91;41.0;40.04;41.19;39.31;40.45;39.52;44.19;44.84;45.28;45.27;46.11;42.0;41.2;41.14;40.25;41.57;41.16;41.36;40.83;41.63;39.24;38.19;37.65;38.03;38.0;38.59;38.47;38.35;36.19;36.27;36.84;36.83;35.45;34.93;35.09;34.39;34.71;34.02;34.17;37.44;38.19;37.86;38.35;37.12;36.69;36.33;36.22;36.04;36.39;35.85;35.39;36.0;36.29;36.01;35.35;35.28;36.77;37.4;37.3;34.93;35.04;34.91;34.5;34.58;33.99;34.29;35.32;35.3;35.42;35.99;35.95;36.0;35.93;33.86;33.81;33.21;32.87;34.15;33.19;32.73;32.48;32.33;32.44;32.73;32.76;32.58;33.08;32.5;32.43;32.05;32.09;32.57;32.38;31.77;31.49;31.49;31.48;31.3;31.33;31.22;31.37;31.6;31.68;31.93;32.0;31.82;32.17;32.53;32.46;32.65;32.88;33.13;33.33;33.45;31.66;31.75;31.95;32.2;31.58;31.45;34.84;35.2;35.95;36.37;35.11;34.75;34.51;35.08;35.23;37.17;37.89;38.76;39.48;37.9;37.37;36.83;37.53;36.42;37.13;36.57;36.22;40.95;40.95;41.23;41.49;39.92;40.07;38.93;38.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;7;9;10;13;12;9;5;6;5;10;12;6;10;9;12;5;10;8;8;8;6;10;7;9;6;9;7;10;13;9 6;8;9;6;8;9;12;11;8;4;5;4;9;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8 6;8;9;6;8;9;12;11;8;4;5;4;9;11;5;9;8;11;4;9;7;7;7;5;9;6;8;5;8;6;9;12;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4OFN_A:SER.90-.;4OFN_A:ASP.93-.;4OFN_A:GLN.94-.;4OFN_A:SER.96-.;4OFN_A:ASP.97-.;4OFN_A:LYS.131-.;4OFN_B:TYR.8-.;4OFN_B:PHE.9-.;4OFN_B:ILE.11-.;4OFN_B:GLY.13-.;4OFN_B:ALA.14-.;4OFN_B:GLY.15-.;4OFN_B:LYS.36-.;4OFN_B:PHE.39-.;4OFN_B:ALA.40-.;4OFN_B:LYS.43-.;4OFN_B:LEU.46-.;4OFN_B:PHE.48-.;4OFN_B:GLY.49-.;4OFN_B:GLN.50-.;4OFN_B:VAL.51-.;4OFN_B:PRO.52-.;4OFN_B:VAL.53-.;4OFN_B:ALA.62-.;4OFN_B:GLN.63-.;4OFN_B:SER.64-.;4OFN_B:LEU.65-.;4OFN_B:ALA.66-.;4OFN_B:ILE.67-.;4OFN_B:SER.96-.;4OFN_B:LYS.103-.;4OFN_B:TYR.107-.;4OFN_B:MET.112-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19;39.19 39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984 34.93000030517578;35.16000175476074;34.625;34.4950008392334;34.58500099182129;36.220001220703125;36.290000915527344;36.56999969482422;36.94999885559082;37.35000038146973;38.73999786376953;39.17499923706055;38.64999771118164;38.380001068115234;38.73999786376953;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984;39.189998626708984 False 20.0 20.0 0.0 0.377756118774414 0.7725253105163574 2.69 0.3304 0.2925 4.0 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.63 15.33 3404.0 1.611975165640981 38.21812286556257 37.32999801635742 2.69 2.69 4.4 4OFN True 0.0379 False False 4OFN_GSH_D 4ofn 2014-01-15 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.69 4ofn__1__1.B__1.D 4ofn 1 artifact 19 9 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.D B 2 4ofn__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -22.618150000000004;-25.7468;34.12065 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 9 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_8_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.A;1.B A;B 1;1 206;206 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__D3U1A5 1.F B 3 1.B_63_61;1.B_51_49;1.B_50_48;1.B_8_6;1.B_43_41;1.B_64_62 1.A_93_92;1.A_94_93;1.A_97_96;1.B_8_6;1.B_9_7;1.B_14_12;1.B_39_37;1.B_43_41;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_107_105;1.B_112_110 15.0 0.67 18.0 0.89 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '3406', '117', '116', '285', '285'] ['76.58', '80.80', '93.46', '91.66', '40.78', '104.16', '103.77'] ['15.29', '15.81', '52.54', '13.69', '34.01', '36.13', '36.28'] ['35.64', '0.47', '0.03', '11.94', '8.52', '2.06', '1.35'] ['0.00', '0.59', '4.67', '0.00', '3.45', '0.70', '0.70'] ['98.93', '-81.28', '-16.83', '-158.19', '78.66', '132.10', '-48.69'] Fail GSH -402787 136 3N5O__C__GSH 0.941 0.122 21.43 1.0 20.0 1.0 A 232.0 C 2.0 . True 0.131;0.073;0.076;0.084;0.078;0.072;0.055;0.061;0.078;0.074;0.079;0.115;0.112;0.187;0.117;0.161;0.177;0.19;0.153;0.17;0.166;0.184;0.146;0.088;0.066;0.071;0.073;0.075;0.065;0.081;0.086;0.051;0.077;0.106;0.09;0.082;0.086;0.08;0.085;0.081;0.105;0.075;0.085;0.079;0.076;0.108;0.079;0.078;0.093;0.091;0.095;0.075;0.091;0.067;0.075;0.084 0.644;-0.52;-0.617;-0.737;-0.557;-0.665;-0.937;-0.862;-0.43;-0.892;-0.743;0.151;-0.004;1.673;0.266;0.505;1.181;1.998;0.634;1.262;0.849;1.536;0.84;-0.324;-1.034;-0.936;-0.52;-0.831;-0.79;-0.698;-0.326;-1.039;-0.787;-0.137;-0.244;-0.259;-0.66;-0.474;-0.516;-0.479;-0.161;-0.832;-0.889;-0.753;-0.815;-0.555;-0.468;-0.538;-0.359;-0.479;-0.388;-0.55;-0.033;-0.828;-0.738;nan 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;13;12;7;7;7;7;5;12;9;8;9;9;5;10;11;13;9;8;9;8;8;8;9;9;5;10;7;9;6;6;9;9;6;7;10;8;8;8;9;9;10;9;10;10;6;8;9;9;9;6;7;9;8;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3N5O_A:TYR.13-.;3N5O_A:GLY.14-.;3N5O_A:TYR.15-.;3N5O_A:ARG.17-.;3N5O_A:SER.18-.;3N5O_A:SER.19-.;3N5O_A:CYS.20-.;3N5O_A:SER.21-.;3N5O_A:GLY.22-.;3N5O_A:ARG.23-.;3N5O_A:LEU.24-.;3N5O_A:VAL.40-.;3N5O_A:LEU.42-.;3N5O_A:LEU.43-.;3N5O_A:GLY.45-.;3N5O_A:GLN.47-.;3N5O_A:HIS.48-.;3N5O_A:TYR.52-.;3N5O_A:ASN.56-.;3N5O_A:THR.58-.;3N5O_A:ASN.59-.;3N5O_A:THR.60-.;3N5O_A:VAL.61-.;3N5O_A:PRO.62-.;3N5O_A:LEU.63-.;3N5O_A:ILE.82-.;3N5O_A:GLY.83-.;3N5O_A:GLN.84-.;3N5O_A:SER.85-.;3N5O_A:LEU.86-.;3N5O_A:ALA.87-.;3N5O_A:ALA.88-.;3N5O_A:LEU.89-.;3N5O_A:ILE.123-.;3N5O_A:ALA.124-.;3N5O_A:CYS.125-.;3N5O_A:GLN.128-.;3N5O_A:PRO.129-.;3N5O_A:VAL.130-.;3N5O_A:THR.131-.;3N5O_A:ASN.132-.;3N5O_A:LEU.133-.;3N5O_A:LYS.134-.;3N5O_A:ILE.135-.;3N5O_A:GLN.136-.;3N5O_A:LYS.137-.;3N5O_A:ALA.191-.;3N5O_B:THR.118-.;3N5O_B:ASN.121-.;3N5O_B:ILE.122-.;3N5O_B:ILE.123-.;3N5O_B:ALA.124-.;3N5O_B:CYS.125-.;3N5O_B:ASP.126-.;3N5O_B:VAL.127-.;3N5O_D:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 10.02;14.51;18.31;16.0;14.93;17.88;19.12;20.69;12.6;23.19;24.73;25.3;23.22;25.16;26.05;27.64;27.84;28.68;25.98;26.85 10.020000457763672;14.510000228881836;18.309999465942383;16.0;14.929999351501465;17.8799991607666;19.1200008392334;20.690000534057617;12.600000381469727;23.190000534057617;24.73000144958496;25.299999237060547;23.220001220703125;25.15999984741211;26.049999237060547;27.64000129699707;27.84000015258789;28.68000030517578;25.979999542236328;26.849998474121094 8.824999809265137;10.220000267028809;10.190000534057617;11.235000133514404;9.375;11.100000381469727;15.045000076293945;15.289999961853027;14.320000648498535;16.86500072479248;17.14000129699707;22.825000762939453;23.0;17.17000102996826;14.929999351501465;23.005000114440918;24.75;24.75;22.994999885559082;25.299999237060547 False 20.0 20.0 0.0 0.3340070247650146 0.7581250667572021 1.85 0.205 0.158 1.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.49 0.9 3930.0 0.927832485517866 15.885499555800784 13.025000095367432 1.85 1.85 2.3 3N5O True 0.0469999999999999 False True 3N5O_GSH_C 3n5o 2010-05-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 3n5o__1__1.A_1.B__1.C_1.D 3n5o 1 artifact 41 23 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.C;1.D A;A 2;3 3n5o__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.746900000000001;22.683100000000003;11.358449999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 28 16 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_47_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_60_type:hydrophobic_contacts;1.A_23_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_23_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_133_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_133_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.G;1.H;1.D A;B;A 4;4;3 1.A_84_77;1.A_85_78;1.A_134_127;1.A_60_53;1.A_61_54;1.A_132_125;1.A_47_40;1.A_133_126;1.A_86_79;1.A_128_121;1.A_23_16;1.B_126_104 1.A_17_10;1.A_18_11;1.A_19_12;1.A_20_13;1.A_21_14;1.A_23_16;1.A_42_35;1.A_47_40;1.A_48_41;1.A_59_52;1.A_60_53;1.A_61_54;1.A_62_55;1.A_83_76;1.A_84_77;1.A_85_78;1.A_86_79;1.A_124_117;1.A_128_121;1.A_129_122;1.A_132_125;1.A_133_126;1.A_134_127;1.A_135_128;1.A_137_130;1.B_121_99;1.B_125_103;1.B_126_104 15.0 2.95 18.0 0.87 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.55', '8.53'] ['1.40', '1.40'] Pass GSH -402789 138 3N5O__C__GSH 0.941 0.122 21.43 1.0 20.0 1.0 A 232.0 C 2.0 . True 0.131;0.073;0.076;0.084;0.078;0.072;0.055;0.061;0.078;0.074;0.079;0.115;0.112;0.187;0.117;0.161;0.177;0.19;0.153;0.17;0.166;0.184;0.146;0.088;0.066;0.071;0.073;0.075;0.065;0.081;0.086;0.051;0.077;0.106;0.09;0.082;0.086;0.08;0.085;0.081;0.105;0.075;0.085;0.079;0.076;0.108;0.079;0.078;0.093;0.091;0.095;0.075;0.091;0.067;0.075;0.084 0.644;-0.52;-0.617;-0.737;-0.557;-0.665;-0.937;-0.862;-0.43;-0.892;-0.743;0.151;-0.004;1.673;0.266;0.505;1.181;1.998;0.634;1.262;0.849;1.536;0.84;-0.324;-1.034;-0.936;-0.52;-0.831;-0.79;-0.698;-0.326;-1.039;-0.787;-0.137;-0.244;-0.259;-0.66;-0.474;-0.516;-0.479;-0.161;-0.832;-0.889;-0.753;-0.815;-0.555;-0.468;-0.538;-0.359;-0.479;-0.388;-0.55;-0.033;-0.828;-0.738;nan 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;13;12;7;7;7;7;5;12;9;8;9;9;5;10;11;13;9;8;9;8;8;8;9;9;5;10;7;9;6;6;9;9;6;7;10;8;8;8;9;9;10;9;10;10;6;8;9;9;9;6;7;9;8;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3N5O_A:TYR.13-.;3N5O_A:GLY.14-.;3N5O_A:TYR.15-.;3N5O_A:ARG.17-.;3N5O_A:SER.18-.;3N5O_A:SER.19-.;3N5O_A:CYS.20-.;3N5O_A:SER.21-.;3N5O_A:GLY.22-.;3N5O_A:ARG.23-.;3N5O_A:LEU.24-.;3N5O_A:VAL.40-.;3N5O_A:LEU.42-.;3N5O_A:LEU.43-.;3N5O_A:GLY.45-.;3N5O_A:GLN.47-.;3N5O_A:HIS.48-.;3N5O_A:TYR.52-.;3N5O_A:ASN.56-.;3N5O_A:THR.58-.;3N5O_A:ASN.59-.;3N5O_A:THR.60-.;3N5O_A:VAL.61-.;3N5O_A:PRO.62-.;3N5O_A:LEU.63-.;3N5O_A:ILE.82-.;3N5O_A:GLY.83-.;3N5O_A:GLN.84-.;3N5O_A:SER.85-.;3N5O_A:LEU.86-.;3N5O_A:ALA.87-.;3N5O_A:ALA.88-.;3N5O_A:LEU.89-.;3N5O_A:ILE.123-.;3N5O_A:ALA.124-.;3N5O_A:CYS.125-.;3N5O_A:GLN.128-.;3N5O_A:PRO.129-.;3N5O_A:VAL.130-.;3N5O_A:THR.131-.;3N5O_A:ASN.132-.;3N5O_A:LEU.133-.;3N5O_A:LYS.134-.;3N5O_A:ILE.135-.;3N5O_A:GLN.136-.;3N5O_A:LYS.137-.;3N5O_A:ALA.191-.;3N5O_B:THR.118-.;3N5O_B:ASN.121-.;3N5O_B:ILE.122-.;3N5O_B:ILE.123-.;3N5O_B:ALA.124-.;3N5O_B:CYS.125-.;3N5O_B:ASP.126-.;3N5O_B:VAL.127-.;3N5O_D:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 10.02;14.51;18.31;16.0;14.93;17.88;19.12;20.69;12.6;23.19;24.73;25.3;23.22;25.16;26.05;27.64;27.84;28.68;25.98;26.85 10.020000457763672;14.510000228881836;18.309999465942383;16.0;14.929999351501465;17.8799991607666;19.1200008392334;20.690000534057617;12.600000381469727;23.190000534057617;24.73000144958496;25.299999237060547;23.220001220703125;25.15999984741211;26.049999237060547;27.64000129699707;27.84000015258789;28.68000030517578;25.979999542236328;26.849998474121094 8.824999809265137;10.220000267028809;10.190000534057617;11.235000133514404;9.375;11.100000381469727;15.045000076293945;15.289999961853027;14.320000648498535;16.86500072479248;17.14000129699707;22.825000762939453;23.0;17.17000102996826;14.929999351501465;23.005000114440918;24.75;24.75;22.994999885559082;25.299999237060547 False 20.0 20.0 0.0 0.3340070247650146 0.7581250667572021 1.85 0.205 0.158 1.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.49 0.9 3930.0 0.927832485517866 15.885499555800784 13.025000095367432 1.85 1.85 2.3 3N5O True 0.0469999999999999 False True 3N5O_GSH_C 3n5o 2010-05-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 3n5o__2__1.A_1.B__1.C_1.D 3n5o 2 artifact 41 23 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.C;1.D A;A 2;3 3n5o__2__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.746900000000001;22.683100000000003;11.358449999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 28 16 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_47_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_60_type:hydrophobic_contacts;1.A_23_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_23_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_133_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_133_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.A;1.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 1.G;1.H;1.D A;B;A 4;4;3 1.A_84_77;1.A_85_78;1.A_134_127;1.A_60_53;1.A_61_54;1.A_132_125;1.A_47_40;1.A_133_126;1.A_86_79;1.A_128_121;1.A_23_16;1.B_126_104 1.A_17_10;1.A_18_11;1.A_19_12;1.A_20_13;1.A_21_14;1.A_23_16;1.A_42_35;1.A_47_40;1.A_48_41;1.A_59_52;1.A_60_53;1.A_61_54;1.A_62_55;1.A_83_76;1.A_84_77;1.A_85_78;1.A_86_79;1.A_124_117;1.A_128_121;1.A_129_122;1.A_132_125;1.A_133_126;1.A_134_127;1.A_135_128;1.A_137_130;1.B_121_99;1.B_125_103;1.B_126_104 15.0 2.95 18.0 0.87 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.55', '8.53'] ['1.40', '1.40'] Pass GSH -402791 140 3N5O__C__GSH 0.941 0.122 21.43 1.0 20.0 1.0 A 232.0 C 2.0 . True 0.131;0.073;0.076;0.084;0.078;0.072;0.055;0.061;0.078;0.074;0.079;0.115;0.112;0.187;0.117;0.161;0.177;0.19;0.153;0.17;0.166;0.184;0.146;0.088;0.066;0.071;0.073;0.075;0.065;0.081;0.086;0.051;0.077;0.106;0.09;0.082;0.086;0.08;0.085;0.081;0.105;0.075;0.085;0.079;0.076;0.108;0.079;0.078;0.093;0.091;0.095;0.075;0.091;0.067;0.075;0.084 0.644;-0.52;-0.617;-0.737;-0.557;-0.665;-0.937;-0.862;-0.43;-0.892;-0.743;0.151;-0.004;1.673;0.266;0.505;1.181;1.998;0.634;1.262;0.849;1.536;0.84;-0.324;-1.034;-0.936;-0.52;-0.831;-0.79;-0.698;-0.326;-1.039;-0.787;-0.137;-0.244;-0.259;-0.66;-0.474;-0.516;-0.479;-0.161;-0.832;-0.889;-0.753;-0.815;-0.555;-0.468;-0.538;-0.359;-0.479;-0.388;-0.55;-0.033;-0.828;-0.738;nan 0.939;0.983;0.952;0.947;0.972;0.985;0.988;0.984;0.986;0.971;0.967;0.924;0.927;0.926;0.938;0.781;0.885;0.812;0.83;0.87;0.857;0.891;0.898;0.968;0.976;0.975;0.987;0.984;0.988;0.981;0.966;0.99;0.969;0.972;0.972;0.986;0.976;0.963;0.975;0.975;0.928;0.971;0.965;0.964;0.97;0.95;0.969;0.99;0.955;0.972;0.968;0.979;0.978;0.981;0.981;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.31;17.69;17.04;16.6;17.93;22.47;23.82;24.21;25.96;25.86;28.15;25.21;16.87;16.87;16.87;17.15;14.98;15.18;15.67;15.16;15.03;15.93;17.74;13.73;16.73;17.2;16.65;20.2;14.19;14.89;14.35;16.4;15.32;15.3;18.44;21.13;24.69;21.76;22.06;13.01;11.72;11.36;9.56;12.39;13.69;10.62;11.37;10.81;11.14;10.98;12.47;11.1;10.81;11.26;9.72;11.89;15.79;10.15;11.03;10.1;10.68;11.19;15.39;9.42;8.95;8.79;8.72;8.02;7.99;8.86;8.35;7.22;6.82;6.47;8.97;9.64;8.43;6.93;9.67;9.43;9.98;9.03;9.96;11.44;15.88;16.55;23.36;23.21;23.73;22.65;22.61;22.56;22.66;24.81;25.39;26.75;26.22;25.32;24.97;24.33;24.57;27.54;28.83;28.84;29.49;29.54;31.34;32.38;34.88;28.31;27.86;27.68;27.06;29.07;30.11;31.46;31.47;29.69;29.73;30.69;28.79;27.64;33.22;34.79;35.82;36.48;35.17;35.72;35.9;35.85;35.2;36.69;37.39;36.39;35.82;35.83;36.07;34.71;34.75;34.35;32.65;32.95;33.15;30.64;30.34;29.3;28.97;28.55;29.26;29.45;27.68;23.93;25.72;25.41;26.18;27.11;24.78;24.27;22.11;26.02;26.18;25.62;25.61;26.58;29.19;30.86;29.95;24.75;23.54;22.98;22.52;22.72;23.31;23.27;22.93;22.58;20.54;22.22;23.0;24.61;25.52;18.26;17.14;15.94;15.16;16.59;18.23;18.03;14.91;15.05;14.91;14.79;15.82;16.21;16.27;19.4;12.53;11.43;10.73;11.34;11.87;12.97;9.67;14.09;9.69;10.16;10.32;11.02;9.46;7.92;8.23;6.17;8.7;8.23;10.44;10.22;9.38;8.51;8.22;8.2;8.4;8.17;9.44;7.24;7.92;7.76;6.78;6.76;10.57;14.2;11.85;6.94;6.81;6.85;7.43;6.45;7.63;8.12;8.1;8.88;8.65;7.56;8.41;8.29;7.35;7.17;10.19;8.72;7.55;4.81;5.39;6.03;6.45;4.4;5.63;4.98;8.76;6.69;7.31;8.6;8.56;7.78;8.41;10.07;9.43;9.69;9.29;11.47;7.59;7.64;7.31;6.62;7.06;8.61;9.99;11.21;8.49;7.09;8.25;9.67;10.89;7.29;8.6;7.69;9.36;9.64;9.92;10.52;10.26;11.45;9.92;11.12;11.45;12.3;12.66;11.24;12.05;10.37;12.58;14.47;14.34;14.54;15.29;18.07;22.62;21.4;13.73;13.37;12.25;12.44;13.09;16.3;16.88;17.78;11.13;11.57;11.19;11.28;12.37;11.88;12.48;13.19;13.36;10.02;10.61;10.93;10.64;10.25;10.03;10.23;10.53;9.67;10.82;11.41;11.56;10.21;11.66;17.92;20.78;18.02;11.69;12.68;12.52;12.12;12.98;15.72;21.58;25.91;30.49;11.82;12.41;12.82;13.15;11.68;7.97;7.37;7.65;6.86;8.36;8.04;9.31;5.06;6.63;5.74;5.19;6.59;11.27;14.26;9.27;5.11;6.51;6.41;6.26;5.41;7.42;7.35;11.24;6.46;5.86;7.03;7.55;6.14;6.83;5.98;7.13;6.88;7.28;7.56;7.21;7.39;7.23;8.15;8.95;9.07;6.67;10.74;8.48;8.37;8.3;8.48;9.37;9.93;9.11;12.32;6.31;6.06;6.04;5.76;6.92;6.54;6.87;32.55;31.86;31.5;32.86;28.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;13;12;7;7;7;7;5;12;9;8;9;9;5;10;11;13;9;8;9;8;8;8;9;9;5;10;7;9;6;6;9;9;6;7;10;8;8;8;9;9;10;9;10;10;6;8;9;9;9;6;7;9;8;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 12;4;12;11;6;6;6;6;4;11;8;7;8;8;4;9;10;12;8;7;8;7;7;7;8;8;4;9;6;8;5;5;8;8;5;6;9;7;7;7;8;8;9;8;9;9;5;7;8;8;8;5;6;8;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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3N5O_A:TYR.13-.;3N5O_A:GLY.14-.;3N5O_A:TYR.15-.;3N5O_A:ARG.17-.;3N5O_A:SER.18-.;3N5O_A:SER.19-.;3N5O_A:CYS.20-.;3N5O_A:SER.21-.;3N5O_A:GLY.22-.;3N5O_A:ARG.23-.;3N5O_A:LEU.24-.;3N5O_A:VAL.40-.;3N5O_A:LEU.42-.;3N5O_A:LEU.43-.;3N5O_A:GLY.45-.;3N5O_A:GLN.47-.;3N5O_A:HIS.48-.;3N5O_A:TYR.52-.;3N5O_A:ASN.56-.;3N5O_A:THR.58-.;3N5O_A:ASN.59-.;3N5O_A:THR.60-.;3N5O_A:VAL.61-.;3N5O_A:PRO.62-.;3N5O_A:LEU.63-.;3N5O_A:ILE.82-.;3N5O_A:GLY.83-.;3N5O_A:GLN.84-.;3N5O_A:SER.85-.;3N5O_A:LEU.86-.;3N5O_A:ALA.87-.;3N5O_A:ALA.88-.;3N5O_A:LEU.89-.;3N5O_A:ILE.123-.;3N5O_A:ALA.124-.;3N5O_A:CYS.125-.;3N5O_A:GLN.128-.;3N5O_A:PRO.129-.;3N5O_A:VAL.130-.;3N5O_A:THR.131-.;3N5O_A:ASN.132-.;3N5O_A:LEU.133-.;3N5O_A:LYS.134-.;3N5O_A:ILE.135-.;3N5O_A:GLN.136-.;3N5O_A:LYS.137-.;3N5O_A:ALA.191-.;3N5O_B:THR.118-.;3N5O_B:ASN.121-.;3N5O_B:ILE.122-.;3N5O_B:ILE.123-.;3N5O_B:ALA.124-.;3N5O_B:CYS.125-.;3N5O_B:ASP.126-.;3N5O_B:VAL.127-.;3N5O_D:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 10.02;14.51;18.31;16.0;14.93;17.88;19.12;20.69;12.6;23.19;24.73;25.3;23.22;25.16;26.05;27.64;27.84;28.68;25.98;26.85 10.020000457763672;14.510000228881836;18.309999465942383;16.0;14.929999351501465;17.8799991607666;19.1200008392334;20.690000534057617;12.600000381469727;23.190000534057617;24.73000144958496;25.299999237060547;23.220001220703125;25.15999984741211;26.049999237060547;27.64000129699707;27.84000015258789;28.68000030517578;25.979999542236328;26.849998474121094 8.824999809265137;10.220000267028809;10.190000534057617;11.235000133514404;9.375;11.100000381469727;15.045000076293945;15.289999961853027;14.320000648498535;16.86500072479248;17.14000129699707;22.825000762939453;23.0;17.17000102996826;14.929999351501465;23.005000114440918;24.75;24.75;22.994999885559082;25.299999237060547 False 20.0 20.0 0.0 0.3340070247650146 0.7581250667572021 1.85 0.205 0.158 1.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.49 0.9 3930.0 0.927832485517866 15.885499555800784 13.025000095367432 1.85 1.85 2.3 3N5O True 0.0469999999999999 False True 3N5O_GSH_C 3n5o 2010-05-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 3n5o__2__2.A_2.B__2.C_2.D 3n5o 2 artifact 41 22 2.A;2.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 2.A;2.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 2.C;2.D A;A 2;3 3n5o__2__2.C 2 C GSH SMALLMOLECULE cofactor 11 -7.746900000000001;22.683100000000003;72.88655 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 28 16 2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_47_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_60_type:hydrophobic_contacts;2.A_23_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_23_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_23_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_133_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_133_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;2.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 2.A;2.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 2.A;2.B A;B 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__D2YW48 2.D;2.H;2.G A;B;A 3;4;4 2.A_84_77;2.A_85_78;2.A_134_127;2.A_60_53;2.A_61_54;2.A_132_125;2.A_47_40;2.A_133_126;2.A_86_79;2.A_128_121;2.A_23_16;2.B_126_104 2.A_17_10;2.A_18_11;2.A_19_12;2.A_20_13;2.A_21_14;2.A_23_16;2.A_42_35;2.A_47_40;2.A_48_41;2.A_59_52;2.A_60_53;2.A_61_54;2.A_62_55;2.A_83_76;2.A_84_77;2.A_85_78;2.A_86_79;2.A_124_117;2.A_128_121;2.A_129_122;2.A_132_125;2.A_133_126;2.A_134_127;2.A_135_128;2.A_137_130;2.B_121_99;2.B_125_103;2.B_126_104 15.0 2.95 18.0 0.87 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.55', '8.53'] ['1.40', '1.40'] Pass GSH -404096 106 1PX7__D__GSH 0.905 0.125 18.86 1.0 20.0 1.0 A 2001.0 D 3.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PX7_A:TYR.7-.;1PX7_A:PHE.8-.;1PX7_A:VAL.10-.;1PX7_A:ARG.11-.;1PX7_A:GLY.12-.;1PX7_A:ARG.13-.;1PX7_A:CYS.14-.;1PX7_A:LEU.17-.;1PX7_A:TRP.38-.;1PX7_A:LYS.44-.;1PX7_A:CYS.47-.;1PX7_A:TYR.49-.;1PX7_A:GLY.50-.;1PX7_A:GLN.51-.;1PX7_A:LEU.52-.;1PX7_A:PRO.53-.;1PX7_A:LYS.54-.;1PX7_A:TYR.63-.;1PX7_A:GLN.64-.;1PX7_A:SER.65-.;1PX7_A:ASN.66-.;1PX7_A:THR.67-.;1PX7_A:ILE.68-.;1PX7_A:GLU.97-.;1PX7_A:ARG.100-.;1PX7_A:CYS.101-.;1PX7_A:ILE.104-.;1PX7_A:TYR.108-.;1PX7_A:ASN.204-.;1PX7_A:GLY.205-.;1PX7_B:ASP.94-.;1PX7_B:GLY.95-.;1PX7_B:GLU.97-.;1PX7_B:ASP.98-.;1PX7_B:LEU.99-.;1PX7_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 11.6;12.88;15.79;14.43;14.8;13.61;14.2;16.03;13.1;17.81;22.19;18.88;14.48;23.08;42.29;21.02;21.92;22.06;22.9;24.09 11.600000381469727;12.880000114440918;15.789999961853027;14.429999351501465;14.800000190734863;13.610000610351562;14.199999809265137;16.030000686645508;13.100000381469727;17.809999465942383;22.190000534057617;18.8799991607666;14.479999542236328;23.079999923706055;42.290000915527344;21.020000457763672;21.920000076293945;22.059999465942383;22.899999618530273;24.09000015258789 16.34000015258789;16.59000015258789;16.399999618530273;16.549999237060547;15.525000095367432;16.975000381469727;17.030000686645508;17.364998817443848;17.8799991607666;17.489999771118164;18.539999961853027;19.459999084472656;19.459999084472656;17.979999542236328;17.65999984741211;20.369998931884766;20.849998474121094;21.920000076293945;22.734999656677246;20.510000228881836 False 20.0 20.0 0.0 0.2319426536560058 0.8544826507568359 2.03 0.2180 0.177 7.19 0.24 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CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.I B 5 1.B_13_11;1.B_52_50;1.B_51_49;1.B_65_63;1.B_44_42;1.B_66_64;1.B_64_62 1.A_94_93;1.A_98_97;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_104_102;1.B_108_106 15.0 1.43 18.0 0.78 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.90'] ['49.42'] ['0.22'] ['4.58'] ['-25.24'] ['CB2,CA2', 'CB2,SG2'] ['34', '136'] ['1.53', '1.81'] ['0.01', '0.02'] ['0.02', '0.00'] ['4.15', '2.48'] ['1.57', '1.86'] Pass GSH -404206 216 4PXO__I__GSH__B 0.952 0.077 28.17 1.0 40.0 1.0 B 302.0 I 3.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True 4PXO_A:SER.118-.;4PXO_A:GLN.121-.;4PXO_A:VAL.122-.;4PXO_A:ALA.124-.;4PXO_A:CYS.125-.;4PXO_A:ASP.126-.;4PXO_A:THR.127-.;4PXO_B:TYR.27-.;4PXO_B:GLY.28-.;4PXO_B:ASN.29-.;4PXO_B:ARG.31-B;4PXO_B:SER.32-.;4PXO_B:ALA.33-.;4PXO_B:ALA.34-.;4PXO_B:ALA.35-.;4PXO_B:PHE.36-.;4PXO_B:ARG.37-.;4PXO_B:VAL.38-.;4PXO_B:LEU.54-.;4PXO_B:LEU.56-.;4PXO_B:ASP.57-.;4PXO_B:GLY.59-.;4PXO_B:GLN.61-.;4PXO_B:HIS.62-.;4PXO_B:PHE.66-.;4PXO_B:ASN.70-.;4PXO_B:GLN.72-.;4PXO_B:GLY.73-.;4PXO_B:ALA.74-.;4PXO_B:VAL.75-.;4PXO_B:PRO.76-.;4PXO_B:ALA.77-.;4PXO_B:LEU.86-.;4PXO_B:THR.87-.;4PXO_B:GLN.88-.;4PXO_B:SER.89-.;4PXO_B:LEU.90-.;4PXO_B:ALA.91-.;4PXO_B:ILE.92-.;4PXO_B:VAL.123-.;4PXO_B:ALA.124-.;4PXO_B:CYS.125-.;4PXO_B:HIS.128-.;4PXO_B:PRO.129-.;4PXO_B:LEU.130-B;4PXO_B:TYR.131-.;4PXO_B:VAL.132-.;4PXO_B:PRO.133-.;4PXO_B:ARG.134-.;4PXO_B:VAL.135-.;4PXO_B:ARG.136-.;4PXO_B:THR.137-.;4PXO_B:CYS.190-.;4PXO_H:MLA..-.;4PXO_K:EDO..-.;4PXO_N:EDO..-. 13.0 0.0 2.0 0.0 0.0 False False I . 3.0 20.0 20.0 20.0 False 23.73;24.21;22.32;23.47;23.28;24.88;26.98;36.9;28.0;25.85;26.68;27.87;28.97;28.76;64.18;28.41;28.47;35.31;27.59;30.88 21.420000076293945;25.969999313354492;24.110000610351562;23.14000129699707;23.329999923706055;24.979999542236328;26.940000534057617;36.80999755859375;27.90999984741211;25.799999237060547;24.959999084472656;27.440000534057617;28.700000762939453;25.59000015258789;18.459999084472656;27.940000534057617;28.64000129699707;38.529998779296875;28.059999465942383;31.440000534057617 22.899999618530273;23.75;23.31999969482422;23.55500030517578;22.81999969482422;24.475000381469727;25.295000076293945;25.940000534057617;26.299999237060547;26.520000457763672;27.43000030517578;28.550000190734863;28.64000129699707;27.364999771118164;26.520000457763672;29.260000228881836;31.240001678466797;31.670000076293945;31.160000801086426;34.71500015258789 True 20.0 20.0 0.0 0.3418278694152832 2.9560341835021973 1.8 0.1742 0.1442 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 1.4 3895.0 0.9665864630335056 32.12334567156477 28.89999961853028 1.8 1.8 2.000 4PXO True 0.03 False True 4PXO_GSH_I 4pxo 2014-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 4pxo__1__1.A_1.B__1.H_1.I_1.K_1.N 4pxo 1 artifact 66 23 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.H;1.I;1.K;1.N B;B;B;B 2;3;4;4 4pxo__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 11.54805;43.312450000000005;-1.8587000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 29 12 1.A_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_90_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.P;1.O;1.H;1.K B;A;B;B 5;5;2;4 1.A_126_104;1.B_134_110;1.B_37_13;1.B_90_66;1.B_88_64;1.B_75_51;1.B_89_65;1.B_61_37 1.A_121_99;1.A_125_103;1.A_126_104;1.B_29_5;1.B_31_7;1.B_32_8;1.B_33_9;1.B_34_10;1.B_35_11;1.B_37_13;1.B_56_32;1.B_61_37;1.B_62_38;1.B_72_48;1.B_73_49;1.B_74_50;1.B_75_51;1.B_76_52;1.B_87_63;1.B_88_64;1.B_89_65;1.B_90_66;1.B_124_100;1.B_128_104;1.B_129_105;1.B_132_108;1.B_133_109;1.B_134_110;1.B_135_111 15.0 0.72 18.0 1.11 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['106.78'] ['18.31'] ['1.37'] ['2.56'] ['174.13'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.35'] ['-3.07'] ['110.74'] ['SG2'] ['2.71'] ['0.45'] ['10'] Some GSH -404207 217 4PXO__I__GSH__A 0.952 0.077 28.17 1.0 40.0 1.0 B 302.0 I 3.0 . A True 0.058;0.067;0.061;0.092;0.079;0.061;0.055;0.061;0.044;0.05;0.104;0.053;0.082;0.085;0.073;0.097;0.094;0.097;0.078;0.098;0.218;0.142;0.089;0.164;0.115;0.075;0.078;0.081;0.086;0.057;0.054;0.054;0.095;0.055;0.048;0.081;0.142;0.069;0.084;0.113;0.102;0.074;0.067;0.064;0.092;0.062;0.064;0.046;0.092;0.057;0.064;0.108;0.068;0.09;0.12;0.161 -0.916;-0.955;-1.049;-0.204;-0.334;-0.923;-0.988;-0.961;-1.037;-1.071;-0.427;-1.005;-0.407;-0.346;-0.591;-0.188;-0.582;-0.249;-0.765;-0.318;1.581;0.712;-0.613;0.953;0.23;-0.657;-0.784;-0.377;-0.326;-1.138;-0.961;-0.978;-0.385;-0.988;-1.25;-0.504;0.667;-0.672;-0.639;0.107;0.0;-0.46;-0.749;-0.773;-0.452;-0.938;-0.982;-1.11;-0.613;-1.138;-1.046;0.049;-0.611;nan;nan;nan 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18.21;18.4;19.92;19.29;19.97;22.77;20.08;18.25;22.74;20.44;19.94;18.99;22.32;23.43;21.8;20.55;18.78;20.77;20.46;21.23;22.48;21.31;19.72;19.08;18.9;21.24;20.9;19.44;22.46;23.68;25.44;25.32;27.21;21.73;22.73;25.81;26.3;22.95;29.19;27.17;26.97;20.15;20.74;20.6;21.62;23.19;22.93;22.65;23.91;24.21;25.05;26.06;28.02;28.4;33.57;32.04;33.17;36.87;36.88;40.22;24.62;24.58;26.51;27.39;27.15;30.93;25.28;26.33;28.38;30.35;31.08;33.08;26.13;30.14;31.46;30.63;33.29;39.87;35.06;32.35;39.5;47.94;44.02;28.05;27.42;25.89;22.67;26.57;26.41;21.83;23.15;23.15;22.17;27.47;20.45;22.82;24.69;22.18;25.62;23.91;23.62;23.03;22.74;25.35;22.81;22.26;21.26;21.07;22.64;19.95;22.81;22.51;25.94;22.88;25.43;20.61;18.65;18.78;20.94;19.72;21.6;21.6;22.1;24.84;21.61;25.11;20.54;19.34;20.31;20.13;21.45;22.36;22.71;29.21;30.32;37.12;34.21;29.74;40.34;46.14;40.39;34.88;38.25;48.59;44.7;41.55;43.91;36.86;38.61;46.34;53.67;67.17;61.34;66.33;53.97;65.44;98.78;38.93;44.58;57.96;36.42;31.07;33.11;34.77;36.79;32.72;33.26;43.38;35.27;36.01;35.23;38.8;44.17;44.83;43.86;46.2;51.76;51.46;60.1;54.78;35.86;33.91;35.27;31.0;34.35;31.27;34.06;29.28;31.85;29.51;34.59;35.05;28.47;34.62;29.89;28.48;28.11;30.46;28.42;27.59;36.32;37.75;31.24;40.97;39.58;33.68;30.08;31.8;31.67;30.64;31.54;29.61;27.82;28.01;29.97;25.94;28.85;28.74;26.52;24.11;25.95;25.25;27.8;29.3;23.49;21.82;27.79;23.05;25.27;24.97;24.1;24.37;21.94;28.94;26.61;26.28;23.22;23.36;27.49;24.71;25.23;46.39;66.27;89.41;22.11;22.35;21.49;23.98;26.81;25.4;26.4;21.03;20.23;19.96;21.33;20.33;22.46;21.04;21.6;23.86;20.58;22.18;20.28;19.37;23.09;21.69;21.0;20.08;17.87;21.85;23.0;27.28;30.81;33.36;19.6;20.34;21.58;19.85;20.03;20.21;20.56;18.6;19.94;21.55;22.51;20.27;23.32;20.32;21.75;22.28;20.81;22.85;21.47;24.66;19.96;20.12;21.9;22.24;23.94;21.51;22.17;22.22;22.47;22.56;26.83;22.12;23.82;20.02;23.45;22.74;23.22;27.34;24.97;26.56;24.15;21.4;22.89;24.67;25.04;23.82;22.52;21.12;21.6;23.32;28.75;27.25;23.94;25.33;27.96;19.01;25.42;26.53;30.2;26.76;26.33;26.1;26.3;25.73;28.11;27.76;27.33;26.94;25.36;26.17;26.73;25.72;24.28;26.59;29.04;25.08;28.46;28.18;27.41;31.06;34.66;28.65;24.66;28.26;27.3;28.52;32.54;33.94;36.04;35.85;39.78;32.32;36.63;25.68;27.18;28.86;27.83;29.3;31.26;29.76;29.75;27.74;27.49;29.67;29.1;29.38;30.8;31.27;37.38;36.78;31.08;28.78;28.14;26.51;31.83;32.81;33.47;36.1;22.28;21.5;20.16;22.89;22.57;24.69;38.3;31.75;43.53;37.23;47.85;47.39;36.75;34.41;40.64;40.21;37.17;35.94;43.08;47.23;37.56 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;. 7;10;8;6;7;9;8;13;5;9;12;7;6;6;6;12;12;8;9;9;9;5;10;11;12;9;10;5;6;8;8;6;9;8;10;7;9;6;9;8;6;7;11;8;9;13;8;8;12;8;12;8;7;7;4;4 6;9;7;5;6;8;7;12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;8;7;9;6;8;5;8;7;5;6;10;7;8;12;7;7;11;7;11;7;6;7;4;4 6;9;7;5;6;8;7;12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;8;7;9;6;8;5;8;7;5;6;10;7;8;12;7;7;11;7;11;7;6;7;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PXO_A:SER.118-.;4PXO_A:GLN.121-.;4PXO_A:VAL.122-.;4PXO_A:ALA.124-.;4PXO_A:CYS.125-.;4PXO_A:ASP.126-.;4PXO_A:THR.127-.;4PXO_B:TYR.27-.;4PXO_B:GLY.28-.;4PXO_B:ASN.29-.;4PXO_B:ARG.31-A;4PXO_B:SER.32-.;4PXO_B:ALA.33-.;4PXO_B:ALA.34-.;4PXO_B:ALA.35-.;4PXO_B:PHE.36-.;4PXO_B:ARG.37-.;4PXO_B:VAL.38-.;4PXO_B:LEU.54-.;4PXO_B:LEU.56-.;4PXO_B:ASP.57-.;4PXO_B:GLY.59-.;4PXO_B:GLN.61-.;4PXO_B:HIS.62-.;4PXO_B:PHE.66-.;4PXO_B:ASN.70-.;4PXO_B:GLN.72-.;4PXO_B:GLY.73-.;4PXO_B:ALA.74-.;4PXO_B:VAL.75-.;4PXO_B:PRO.76-.;4PXO_B:ALA.77-.;4PXO_B:LEU.86-.;4PXO_B:THR.87-.;4PXO_B:GLN.88-.;4PXO_B:SER.89-.;4PXO_B:LEU.90-.;4PXO_B:ALA.91-.;4PXO_B:ILE.92-.;4PXO_B:VAL.123-.;4PXO_B:ALA.124-.;4PXO_B:CYS.125-.;4PXO_B:HIS.128-.;4PXO_B:PRO.129-.;4PXO_B:LEU.130-A;4PXO_B:TYR.131-.;4PXO_B:VAL.132-.;4PXO_B:PRO.133-.;4PXO_B:ARG.134-.;4PXO_B:VAL.135-.;4PXO_B:ARG.136-.;4PXO_B:THR.137-.;4PXO_B:CYS.190-.;4PXO_H:MLA..-.;4PXO_K:EDO..-.;4PXO_N:EDO..-. 13.0 0.0 2.0 0.0 0.0 False False I . 3.0 20.0 20.0 20.0 False 21.42;25.97;24.11;23.14;23.33;24.98;26.94;36.81;27.91;25.8;24.96;27.44;28.7;25.59;18.46;27.94;28.64;38.53;28.06;31.44 21.420000076293945;25.969999313354492;24.110000610351562;23.14000129699707;23.329999923706055;24.979999542236328;26.940000534057617;36.80999755859375;27.90999984741211;25.799999237060547;24.959999084472656;27.440000534057617;28.700000762939453;25.59000015258789;18.459999084472656;27.940000534057617;28.64000129699707;38.529998779296875;28.059999465942383;31.440000534057617 22.899999618530273;23.75;23.31999969482422;23.55500030517578;22.81999969482422;24.475000381469727;25.295000076293945;25.940000534057617;26.299999237060547;26.520000457763672;27.43000030517578;28.550000190734863;28.64000129699707;27.364999771118164;26.520000457763672;29.260000228881836;31.240001678466797;31.670000076293945;31.160000801086426;34.71500015258789 True 20.0 20.0 0.0 0.3450477123260498 2.9560341835021973 1.8 0.1742 0.1442 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 1.4 3895.0 0.9665864630335056 32.12334567156477 28.89999961853028 1.8 1.8 2.000 4PXO True 0.03 False True 4PXO_GSH_I 4pxo 2014-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 4pxo__1__1.A_1.B__1.H_1.I_1.K_1.N 4pxo 1 artifact 66 23 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.H;1.I;1.K;1.N B;B;B;B 2;3;4;4 4pxo__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 11.54805;43.312450000000005;-1.8587000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 29 12 1.A_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_90_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_37_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.P;1.O;1.H;1.K B;A;B;B 5;5;2;4 1.A_126_104;1.B_134_110;1.B_37_13;1.B_90_66;1.B_88_64;1.B_75_51;1.B_89_65;1.B_61_37 1.A_121_99;1.A_125_103;1.A_126_104;1.B_29_5;1.B_31_7;1.B_32_8;1.B_33_9;1.B_34_10;1.B_35_11;1.B_37_13;1.B_56_32;1.B_61_37;1.B_62_38;1.B_72_48;1.B_73_49;1.B_74_50;1.B_75_51;1.B_76_52;1.B_87_63;1.B_88_64;1.B_89_65;1.B_90_66;1.B_124_100;1.B_128_104;1.B_129_105;1.B_132_108;1.B_133_109;1.B_134_110;1.B_135_111 15.0 0.71 18.0 0.82 23.0 ['SG2'] ['2.71'] ['0.44'] ['11'] Some GSH -404211 221 4PXO__D__GSH__B 0.966 0.079 28.39 1.0 40.0 1.0 A 302.0 D 3.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;B;A;.;.;.;.;.;.;.;.;. 13;5;9;12;7;6;6;6;12;12;8;9;9;9;5;10;11;12;9;10;5;6;8;8;6;8;10;7;9;6;9;8;6;7;11;8;13;8;8;12;8;12;8;7;7;10;8;6;7;9;8;7;4;4 12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;7;9;6;8;5;8;7;5;6;10;7;12;7;7;11;7;11;7;6;6;9;7;5;6;8;7;7;4;4 12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;7;9;6;8;5;8;7;5;6;10;7;12;7;7;11;7;11;7;6;6;9;7;5;6;8;7;7;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M 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'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;False;True;True;True;True;True;True;True;True;True 4PXO_A:TYR.27-.;4PXO_A:GLY.28-.;4PXO_A:ASN.29-.;4PXO_A:ARG.31-.;4PXO_A:SER.32-.;4PXO_A:ALA.33-.;4PXO_A:ALA.34-.;4PXO_A:ALA.35-.;4PXO_A:PHE.36-.;4PXO_A:ARG.37-.;4PXO_A:VAL.38-.;4PXO_A:LEU.54-.;4PXO_A:LEU.56-.;4PXO_A:ASP.57-.;4PXO_A:GLY.59-.;4PXO_A:GLN.61-.;4PXO_A:HIS.62-.;4PXO_A:PHE.66-.;4PXO_A:ASN.70-.;4PXO_A:GLN.72-.;4PXO_A:GLY.73-.;4PXO_A:ALA.74-.;4PXO_A:VAL.75-.;4PXO_A:PRO.76-.;4PXO_A:ALA.77-.;4PXO_A:THR.87-.;4PXO_A:GLN.88-.;4PXO_A:SER.89-.;4PXO_A:LEU.90-.;4PXO_A:ALA.91-.;4PXO_A:ILE.92-.;4PXO_A:VAL.123-.;4PXO_A:ALA.124-.;4PXO_A:CYS.125-.;4PXO_A:HIS.128-.;4PXO_A:PRO.129-.;4PXO_A:TYR.131-.;4PXO_A:VAL.132-.;4PXO_A:PRO.133-.;4PXO_A:ARG.134-.;4PXO_A:VAL.135-.;4PXO_A:ARG.136-.;4PXO_A:THR.137-B;4PXO_A:CYS.190-.;4PXO_B:SER.118-B;4PXO_B:GLN.121-.;4PXO_B:VAL.122-.;4PXO_B:ALA.124-.;4PXO_B:CYS.125-.;4PXO_B:ASP.126-.;4PXO_B:THR.127-.;4PXO_C:MLA..-.;4PXO_F:EDO..-.;4PXO_L:EDO..-. 7.0 0.0 2.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 23.06;22.58;23.75;21.27;21.65;23.92;23.56;29.82;33.76;20.62;22.43;23.44;21.32;31.14;41.06;32.2;39.67;32.36;28.18;30.84 22.6200008392334;25.0;23.110000610351562;22.610000610351562;22.170000076293945;25.220001220703125;32.380001068115234;37.75;30.369998931884766;25.059999465942383;34.12999725341797;32.80999755859375;34.0099983215332;26.06999969482422;21.6200008392334;27.90999984741211;35.380001068115234;45.78000259399414;36.36000061035156;28.6200008392334 22.489999771118164;22.81999969482422;22.600000381469727;22.75;22.34000015258789;23.36500072479248;24.90499973297119;25.220001220703125;26.61500072479248;25.299999237060547;26.640000343322754;29.700000762939453;30.244999885559082;26.110000610351562;25.059999465942383;30.8799991607666;33.75;34.03499984741211;32.08500099182129;36.36000061035156 True 20.0 20.0 0.0 0.3341736793518066 2.9560341835021973 1.8 0.1742 0.1442 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 1.4 3895.0 0.9665864630335056 32.12334567156477 28.89999961853028 1.8 1.8 2.000 4PXO True 0.03 False True 4PXO_GSH_D 4pxo 2014-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 4pxo__1__1.A_1.B__1.C_1.D_1.F 4pxo 1 artifact 59 24 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.C;1.D;1.F A;A;A 2;3;4 4pxo__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 1.8377;26.1633;-2.5253 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 29 15 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_134_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_134_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_74_type:hydrophobic_contacts;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_90_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.C;1.O A;A 2;5 1.B_126_102;1.A_90_68;1.A_75_53;1.A_37_15;1.A_74_52;1.A_134_112;1.A_88_66;1.A_61_39;1.A_89_67 1.A_29_7;1.A_31_9;1.A_32_10;1.A_33_11;1.A_34_12;1.A_35_13;1.A_37_15;1.A_56_34;1.A_61_39;1.A_62_40;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_87_65;1.A_88_66;1.A_89_67;1.A_90_68;1.A_124_102;1.A_128_106;1.A_129_107;1.A_132_110;1.A_133_111;1.A_134_112;1.A_135_113;1.B_121_97;1.B_125_101;1.B_126_102 15.0 0.87 18.0 1.09 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['101.90'] ['16.79'] ['1.15'] ['2.56'] ['-168.98'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.01'] ['-2.37'] ['107.74'] ['SG2'] ['3.09'] ['0.41'] ['13'] Some GSH -404212 222 4PXO__D__GSH__A 0.966 0.079 28.39 1.0 40.0 1.0 A 302.0 D 3.0 . A True 0.107;0.048;0.05;0.09;0.064;0.097;0.069;0.07;0.056;0.083;0.063;0.096;0.12;0.144;0.202;0.087;0.122;0.186;0.089;0.063;0.098;0.11;0.09;0.056;0.041;0.058;0.081;0.091;0.102;0.097;0.084;0.07;0.092;0.079;0.076;0.071;0.097;0.076;0.07;0.097;0.091;0.1;0.104;0.062;0.123;0.09;0.106;0.102;0.074;0.072;0.075;0.061;0.143;0.107 0.094;-0.966;-1.071;-0.644;-0.808;-0.102;-0.672;-0.652;-1.139;-0.752;-1.004;-0.362;0.174;0.4;1.784;-0.644;0.216;1.877;-0.425;-1.017;-0.073;0.163;-0.404;-0.923;-1.242;-0.93;-0.738;-0.324;-0.228;-0.102;-0.639;-0.849;-0.204;-0.334;-0.591;-0.642;-0.135;-0.716;-0.661;-0.536;-0.382;-0.489;-0.029;-0.761;0.249;-0.598;-0.049;0.0;-0.46;-0.748;-0.597;nan;nan;nan 0.969;0.989;0.969;0.96;0.978;0.977;0.973;0.981;0.987;0.983;0.982;0.96;0.884;0.925;0.951;0.934;0.936;0.929;0.944;0.958;0.938;0.919;0.94;0.972;0.983;0.983;0.983;0.984;0.988;0.981;0.982;0.986;0.989;0.982;0.983;0.987;0.966;0.992;0.965;0.954;0.966;0.986;0.981;0.989;0.974;0.98;0.981;0.976;0.988;0.971;0.99;0.976;0.923;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7142857142857143;1.0;0.75;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.58;27.41;26.85;27.13;27.21;30.99;39.55;35.25;35.93;37.01;50.35;45.03;26.44;24.6;27.02;26.29;25.21;24.76;26.86;22.32;28.43;28.92;28.31;31.06;23.06;23.91;27.38;25.82;26.5;29.75;28.88;32.36;35.68;38.34;37.0;21.75;20.88;19.95;20.66;24.04;24.22;21.22;20.42;20.28;19.94;23.08;18.1;19.62;19.63;20.25;22.49;20.25;18.95;20.64;20.43;22.93;18.91;18.1;18.75;18.36;18.33;18.74;21.42;22.3;21.01;20.21;21.58;17.35;18.15;19.77;19.02;17.36;18.72;19.23;22.75;24.22;22.95;23.94;18.16;17.79;20.7;19.64;18.45;22.78;21.76;29.8;33.46;36.09;31.69;30.14;44.31;45.03;37.66;34.1;35.1;49.49;44.9;37.98;40.34;44.88;38.57;41.2;44.19;41.86;52.61;37.12;48.92;33.7;48.27;43.6;50.44;46.53;40.7;31.23;31.68;45.41;40.36;30.88;38.7;38.06;31.79;37.63;37.59;41.3;44.28;45.72;46.48;49.04;66.63;57.0;49.53;63.46;40.51;43.7;39.21;35.3;38.16;33.83;37.03;32.62;28.83;30.35;37.72;37.59;28.52;36.66;31.57;35.36;34.29;35.64;30.94;34.51;31.05;45.09;33.49;31.6;34.6;35.81;32.0;35.57;39.7;31.77;34.89;36.94;30.51;27.52;30.7;27.89;26.11;34.12;28.21;25.55;31.06;28.39;32.28;28.48;23.09;22.82;24.44;24.29;22.45;24.66;22.46;23.27;24.47;30.57;29.93;27.39;21.93;20.93;21.97;22.11;26.12;24.96;31.59;18.82;19.82;23.05;20.34;19.88;20.26;21.55;23.64;23.68;19.67;22.08;21.86;19.4;21.33;19.18;19.63;20.51;19.3;20.05;22.34;25.69;32.91;29.94;18.42;18.72;21.25;20.25;21.12;20.89;19.66;19.31;19.57;19.3;20.15;21.97;22.46;21.15;20.63;20.48;19.73;20.96;20.81;21.92;19.72;19.08;18.9;21.24;20.9;19.44;22.46;23.68;25.44;25.32;27.21;20.4;20.76;19.04;21.69;23.29;23.16;24.81;23.04;25.16;25.44;19.27;18.4;21.75;23.44;23.78;25.14;21.79;23.1;24.82;25.15;25.35;25.0;23.2;27.31;22.41;23.71;23.98;29.12;27.34;24.04;22.03;23.47;24.58;23.63;27.0;26.66;23.9;25.07;24.68;24.2;26.62;26.47;26.61;23.92;28.87;22.9;25.99;29.77;38.48;66.75;48.52;102.29;63.49;78.9;23.73;24.18;23.57;23.9;27.03;26.48;29.04;23.91;26.45;28.18;25.13;21.65;22.93;27.92;24.64;25.9;30.83;24.65;23.14;23.06;22.36;26.33;28.66;24.46;25.45;21.55;21.54;20.62;22.43;22.2;23.8;18.62;19.0;21.83;19.14;22.0;45.34;20.31;19.49;22.59;19.73;20.17;19.98;20.97;22.05;21.2;20.84;20.06;20.59;20.84;22.57;21.36;23.36;19.96;20.12;21.9;22.24;23.94;21.51;22.17;22.22;22.47;22.56;26.83;21.58;22.03;29.63;29.34;22.45;29.63;25.3;26.84;21.89;23.37;23.46;22.35;24.05;24.37;27.06;34.06;48.55;30.59;32.8;39.65;44.14;28.79;48.32;40.73;42.14;49.35;30.8;64.04;47.13;42.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;B;A;.;.;.;.;.;.;.;.;. 13;5;9;12;7;6;6;6;12;12;8;9;9;9;5;10;11;12;9;10;5;6;8;8;6;8;10;7;9;6;9;8;6;7;11;8;13;8;8;12;8;12;8;7;7;10;8;6;7;9;8;7;4;4 12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;7;9;6;8;5;8;7;5;6;10;7;12;7;7;11;7;11;7;6;6;9;7;5;6;8;7;7;4;4 12;4;8;11;6;5;5;5;11;11;7;8;8;8;4;9;10;11;8;9;4;5;7;7;5;7;9;6;8;5;8;7;5;6;10;7;12;7;7;11;7;11;7;6;6;9;7;5;6;8;7;7;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PXO_A:TYR.27-.;4PXO_A:GLY.28-.;4PXO_A:ASN.29-.;4PXO_A:ARG.31-.;4PXO_A:SER.32-.;4PXO_A:ALA.33-.;4PXO_A:ALA.34-.;4PXO_A:ALA.35-.;4PXO_A:PHE.36-.;4PXO_A:ARG.37-.;4PXO_A:VAL.38-.;4PXO_A:LEU.54-.;4PXO_A:LEU.56-.;4PXO_A:ASP.57-.;4PXO_A:GLY.59-.;4PXO_A:GLN.61-.;4PXO_A:HIS.62-.;4PXO_A:PHE.66-.;4PXO_A:ASN.70-.;4PXO_A:GLN.72-.;4PXO_A:GLY.73-.;4PXO_A:ALA.74-.;4PXO_A:VAL.75-.;4PXO_A:PRO.76-.;4PXO_A:ALA.77-.;4PXO_A:THR.87-.;4PXO_A:GLN.88-.;4PXO_A:SER.89-.;4PXO_A:LEU.90-.;4PXO_A:ALA.91-.;4PXO_A:ILE.92-.;4PXO_A:VAL.123-.;4PXO_A:ALA.124-.;4PXO_A:CYS.125-.;4PXO_A:HIS.128-.;4PXO_A:PRO.129-.;4PXO_A:TYR.131-.;4PXO_A:VAL.132-.;4PXO_A:PRO.133-.;4PXO_A:ARG.134-.;4PXO_A:VAL.135-.;4PXO_A:ARG.136-.;4PXO_A:THR.137-A;4PXO_A:CYS.190-.;4PXO_B:SER.118-A;4PXO_B:GLN.121-.;4PXO_B:VAL.122-.;4PXO_B:ALA.124-.;4PXO_B:CYS.125-.;4PXO_B:ASP.126-.;4PXO_B:THR.127-.;4PXO_C:MLA..-.;4PXO_F:EDO..-.;4PXO_L:EDO..-. 7.0 0.0 2.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 22.62;25.0;23.11;22.61;22.17;25.22;32.38;37.75;30.37;25.06;34.13;32.81;34.01;26.07;21.62;27.91;35.38;45.78;36.36;28.62 22.6200008392334;25.0;23.110000610351562;22.610000610351562;22.170000076293945;25.220001220703125;32.380001068115234;37.75;30.369998931884766;25.059999465942383;34.12999725341797;32.80999755859375;34.0099983215332;26.06999969482422;21.6200008392334;27.90999984741211;35.380001068115234;45.78000259399414;36.36000061035156;28.6200008392334 22.489999771118164;22.81999969482422;22.600000381469727;22.75;22.34000015258789;23.36500072479248;24.90499973297119;25.220001220703125;26.61500072479248;25.299999237060547;26.640000343322754;29.700000762939453;30.244999885559082;26.110000610351562;25.059999465942383;30.8799991607666;33.75;34.03499984741211;32.08500099182129;36.36000061035156 True 20.0 20.0 0.0 0.3355813026428222 2.9560341835021973 1.8 0.1742 0.1442 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 1.4 3895.0 0.9665864630335056 32.12334567156477 28.89999961853028 1.8 1.8 2.000 4PXO True 0.03 False True 4PXO_GSH_D 4pxo 2014-03-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.8 4pxo__1__1.A_1.B__1.C_1.D_1.F 4pxo 1 artifact 59 24 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.C;1.D;1.F A;A;A 2;3;4 4pxo__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 1.8377;26.1633;-2.5253 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 29 15 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_134_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_134_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_74_type:hydrophobic_contacts;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_90_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.A;1.B A;B 1;1 238;238 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,UniProt__C5ATQ9 1.C;1.O A;A 2;5 1.B_126_102;1.A_90_68;1.A_75_53;1.A_37_15;1.A_74_52;1.A_134_112;1.A_88_66;1.A_61_39;1.A_89_67 1.A_29_7;1.A_31_9;1.A_32_10;1.A_33_11;1.A_34_12;1.A_35_13;1.A_37_15;1.A_56_34;1.A_61_39;1.A_62_40;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_87_65;1.A_88_66;1.A_89_67;1.A_90_68;1.A_124_102;1.A_128_106;1.A_129_107;1.A_132_110;1.A_133_111;1.A_134_112;1.A_135_113;1.B_121_97;1.B_125_101;1.B_126_102 15.0 0.74 18.0 0.92 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['62.71', '46.41'] ['23.36', '18.98'] ['14.83', '1.27'] ['0.00', '2.13'] ['-143.36', '96.83'] ['SG2'] ['2.58'] ['0.61'] ['2'] Some GSH -418034 379 3DD3__E__GSH 0.907 0.172 31.65 0.7 20.0 1.0 A 212.0 E 4.0 . True 0.136;0.168;0.178;0.136;0.085;0.145;0.109;0.16;0.132;0.154;0.138;0.126;0.139;0.099;0.121;0.11;0.124;0.127;0.131;0.127;0.128;0.122;0.142;0.163;0.155;0.119;0.181;0.13;0.259;0.164;0.098;0.146;0.174;0.177;0.48 0.059;0.598;0.718;-0.382;-0.709;-0.253;-0.202;0.26;0.062;-0.307;0.415;-0.137;0.163;-0.841;-0.459;-0.351;-0.708;-0.117;-0.379;-0.129;-0.227;-0.211;-0.062;-0.094;-0.109;-0.491;0.937;-0.196;2.102;0.272;-0.499;-0.319;0.421;0.0;nan 0.951;0.954;0.949;0.949;0.974;0.959;0.974;0.979;0.901;0.952;0.948;0.964;0.973;0.974;0.968;0.976;0.962;0.927;0.943;0.975;0.97;0.976;0.978;0.937;0.951;0.963;0.935;0.941;0.951;0.915;0.977;0.944;0.926;0.921;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 38.92;38.5;37.97;38.99;37.58;38.5;37.88;38.77;39.35;41.24;38.66;35.54;38.59;39.0;38.87;39.14;39.55;41.58;42.39;41.97;41.43;42.16;42.66;37.53;35.73;35.57;32.63;36.86;37.43;35.25;35.19;34.63;33.96;32.33;34.75;33.73;31.88;35.62;38.06;38.56;37.14;32.94;33.7;34.18;33.38;35.21;35.03;34.81;35.36;35.76;38.39;41.41;47.13;47.93;44.04;47.3;33.44;31.98;31.71;31.44;31.7;32.58;30.28;30.44;30.43;29.72;31.69;29.98;25.81;32.42;60.38;60.46;61.31;61.29;58.95;57.82;55.61;55.73;55.61;55.83;54.54;55.28;55.02;56.54;53.13;52.7;52.6;53.07;52.63;52.35;50.34;50.96;50.09;46.74;45.72;45.78;45.55;45.47;42.48;42.45;41.54;41.42;42.02;40.56;40.26;38.08;38.66;38.65;38.41;38.34;39.78;41.46;41.5;41.29;41.14;40.29;40.18;38.49;38.81;39.4;41.93;43.15;50.46;45.16;37.36;36.94;37.03;36.4;36.61;34.01;33.57;34.7;35.96;35.56;34.33;33.93;35.56;35.77;36.06;32.87;33.45;31.94;31.09;32.47;34.37;36.87;39.32;42.73;30.4;31.81;31.85;32.98;32.5;35.9;39.44;34.41;40.42;38.58;39.68;39.31;31.12;29.57;29.37;30.36;30.36;29.97;32.43;35.6;37.04;28.59;29.95;29.31;30.61;29.39;33.73;29.37;29.8;29.34;31.45;30.88;32.13;35.49;34.15;28.93;27.06;27.73;26.55;27.91;25.03;26.54;26.82;26.59;27.44;28.23;26.68;26.53;24.44;25.3;36.64;38.36;38.56;38.6;38.68;43.64;49.78;53.22;51.13;41.68;42.55;44.4;44.92;41.83;40.51;41.28;37.99;35.68;36.61;32.23;50.38;51.14;52.54;52.43;50.88;49.09;50.07;44.5;62.5;63.89;64.83;65.33;63.72;63.72;63.76;64.44;64.61;64.68;64.19;63.74;44.35;46.27;48.26;48.67;46.5;44.24;43.95;43.03;49.91;52.71;54.17;54.2;27.92;29.05;30.11;32.14;29.35;31.81;26.69;31.79;29.05;29.77;29.91;28.19;30.32;31.72;31.99;31.05;30.92;37.06;45.01;46.15;43.9;32.65;33.86;34.25;35.62;33.56;36.33;39.48;38.04;47.84;47.74;48.15;48.63;47.25;46.46;47.33;51.08;52.45;46.5;46.41;46.08;45.75;45.52;46.24;46.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5;9;5;10;9;10;7 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9;7 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DD3_A:TYR.8-.;3DD3_A:PHE.9-.;3DD3_A:VAL.11-.;3DD3_A:ARG.12-.;3DD3_A:GLY.13-.;3DD3_A:ARG.14-.;3DD3_A:CYS.15-.;3DD3_A:LEU.18-.;3DD3_A:TRP.39-.;3DD3_A:LYS.45-.;3DD3_A:CYS.48-.;3DD3_A:TYR.50-.;3DD3_A:GLY.51-.;3DD3_A:GLN.52-.;3DD3_A:LEU.53-.;3DD3_A:PRO.54-.;3DD3_A:LYS.55-.;3DD3_A:TYR.64-.;3DD3_A:GLN.65-.;3DD3_A:SER.66-.;3DD3_A:ASN.67-.;3DD3_A:THR.68-.;3DD3_A:ILE.69-.;3DD3_A:GLU.98-.;3DD3_A:ARG.101-.;3DD3_A:ILE.105-.;3DD3_A:TYR.109-.;3DD3_A:ASN.205-.;3DD3_A:GLY.206-.;3DD3_B:ASP.95-.;3DD3_B:GLY.96-.;3DD3_B:GLU.98-.;3DD3_B:ASP.99-.;3DD3_B:LYS.103-.;3DD3_D:RUC..-. 7.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 20.0 False 27.86;25.88;24.22;22.1;19.07;27.1;32.16;29.78;30.34;34.03;34.6;33.23;27.22;38.52;44.5;32.33;32.54;37.69;38.37;41.39 27.85999870300293;25.8799991607666;24.220001220703125;22.100000381469727;19.06999969482422;27.100000381469727;32.15999984741211;29.780000686645508;30.34000015258789;34.029998779296875;34.599998474121094;33.22999954223633;27.220001220703125;38.52000045776367;44.5;32.32999801635742;32.540000915527344;37.689998626708984;38.369998931884766;41.38999938964844 35.599998474121094;35.560001373291016;34.70499801635742;34.029998779296875;34.08999824523926;36.01000213623047;35.8650016784668;37.029998779296875;37.864999771118164;37.880001068115234;38.59000015258789;39.349998474121094;39.349998474121094;38.545000076293945;37.55999946594238;40.18000030517578;41.44500160217285;41.43000030517578;41.44000244140625;41.9950008392334 False 20.0 20.0 0.0 0.2026875019073486 0.8388969898223877 2.25 0.26 0.2 6.57 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 1.2 3422.0 1.5893906775164386 44.03395968079915 42.18999862670898 2.25 2.25 1.0 3DD3 True 0.06 False False 3DD3_GSH_E 3dd3 2008-06-05 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.25 3dd3__1__1.A__1.E 3dd3 1 artifact 18 11 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E A 4 3dd3__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 10.816650000000001;8.22795;26.993650000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H A 5 1.A_65_64;1.A_14_13;1.A_67_66;1.A_52_51;1.A_66_65;1.A_39_38;1.A_53_52;1.A_45_44 1.A_8_7;1.A_9_8;1.A_14_13;1.A_39_38;1.A_45_44;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_98_97;1.A_105_104;1.A_109_108;1.B_95_92;1.B_99_96 15.0 2.94 18.0 1.49 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117', '116'] ['63.05', '63.39', '76.84', '79.57', '48.91', '32.40', '74.89'] ['16.87', '16.61', '30.16', '30.14', '16.67', '18.57', '34.99'] ['11.64', '2.17', '2.43', '2.55', '10.36', '11.51', '10.45'] ['0.00', '0.15', '0.91', '0.46', '0.00', '0.00', '0.00'] ['-74.92', '108.34', '171.63', '-5.11', '-102.48', '-34.99', '-154.76'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.22', '8.58'] ['1.40', '1.40'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,N2,CD1'] ['31', '639', '7200', '746'] ['110.17', '113.38', '124.09', '121.65'] ['2.62', '3.41', '2.27', '2.57'] ['0.41', '0.02', '0.03', '0.30'] ['-2.33', '2.67', '-2.75', '2.34'] ['104.06', '122.48', '117.84', '127.66'] ['HG12'] ['2.10'] ['0.52'] ['12'] yes ['CA1'] ['WRONG HAND'] Fail GSH -418036 381 3DD3__G__GSH 0.895 0.184 36.62 0.7 20.0 1.0 B 211.0 G 4.0 . True 0.164;0.114;0.163;0.181;0.129;0.14;0.159;0.12;0.205;0.139;0.091;0.148;0.138;0.141;0.165;0.182;0.127;0.133;0.137;0.166;0.141;0.157;0.12;0.158;0.18;0.135;0.136;0.138;0.152;0.142;0.146;0.133;0.146;0.182;0.48 0.272;-0.241;-0.094;0.525;-0.641;0.004;0.508;-0.308;1.226;-0.339;-0.612;-0.21;0.415;-0.09;0.739;0.358;-0.668;0.309;0.078;0.599;-0.234;0.204;-0.181;-0.254;0.918;-0.321;0.02;-0.073;0.316;-0.062;-0.319;-0.425;0.013;0.957;nan 0.934;0.978;0.937;0.957;0.949;0.971;0.955;0.952;0.961;0.942;0.957;0.964;0.955;0.979;0.942;0.788;0.96;0.981;0.955;0.965;0.969;0.96;0.947;0.944;0.956;0.968;0.968;0.971;0.972;0.971;0.944;0.941;0.968;0.93;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 31.46;33.07;32.77;34.13;32.75;35.84;36.92;36.0;33.69;33.84;33.92;34.54;36.64;38.36;38.56;38.6;38.68;43.64;49.78;53.22;51.13;39.5;39.54;39.4;39.61;39.53;41.85;45.07;46.27;49.35;48.71;48.66;48.64;48.44;47.98;48.38;50.48;54.2;42.39;41.69;41.71;41.15;42.01;40.34;42.07;41.48;41.36;41.94;42.58;40.73;39.81;39.72;39.12;39.99;43.23;41.55;39.43;42.35;42.71;43.11;43.6;43.05;43.98;44.65;45.62;45.94;46.46;45.88;42.64;41.71;41.27;40.76;41.84;42.58;42.82;40.72;39.86;39.1;37.45;41.03;41.34;43.23;46.77;49.54;50.22;49.46;37.91;37.17;36.53;36.1;36.36;36.18;34.88;34.61;36.96;39.26;44.66;53.13;55.16;54.48;56.27;33.11;32.44;31.5;30.79;32.75;37.06;31.17;31.55;31.72;32.17;31.73;31.36;32.23;33.94;68.14;67.33;67.83;67.56;66.03;64.61;63.51;62.15;62.73;62.25;62.43;62.87;63.0;63.15;68.83;69.65;69.35;69.43;69.59;70.49;71.26;72.34;71.62;54.51;53.39;53.28;52.9;52.96;52.1;49.3;51.09;53.1;47.32;46.12;45.1;45.79;46.68;47.98;40.84;40.0;40.87;40.93;39.25;37.86;36.56;37.01;36.14;35.85;36.61;38.84;41.62;41.69;41.63;42.72;42.21;41.84;41.55;42.28;42.49;42.33;45.72;46.0;45.36;40.6;39.83;39.83;39.6;39.0;37.54;36.83;38.03;39.96;39.64;40.24;38.94;40.1;40.12;39.52;41.15;41.95;42.34;42.52;42.44;44.47;46.79;49.09;51.98;35.81;36.33;36.55;36.86;36.55;37.77;37.2;37.31;38.55;38.06;38.55;39.52;35.56;34.2;34.15;34.08;33.51;32.7;30.35;32.82;30.46;32.76;33.1;32.55;31.48;33.9;36.86;31.76;31.57;31.72;31.34;32.5;33.19;34.71;34.86;31.21;30.73;31.04;32.88;30.19;30.86;29.32;30.3;30.37;30.04;29.21;30.3;30.76;29.91;33.37;30.32;31.72;31.99;31.05;30.92;37.06;45.01;46.15;43.9;39.22;41.03;43.27;43.24;40.6;39.97;39.95;39.67;39.53;38.0;36.01;48.37;48.43;48.85;48.39;48.09;47.52;47.86;47.82;59.16;61.13;62.5;63.0;61.09;61.43;60.47;61.53;60.61;60.88;60.56;61.78;46.5;46.41;46.08;45.75;45.52;46.24;46.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;7 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;7 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DD3_A:ASP.95-.;3DD3_A:GLY.96-.;3DD3_A:GLU.98-.;3DD3_A:ASP.99-.;3DD3_A:LYS.103-.;3DD3_B:VAL.7-.;3DD3_B:TYR.8-.;3DD3_B:PHE.9-.;3DD3_B:VAL.11-.;3DD3_B:ARG.12-.;3DD3_B:GLY.13-.;3DD3_B:ARG.14-.;3DD3_B:CYS.15-.;3DD3_B:LEU.18-.;3DD3_B:TRP.39-.;3DD3_B:GLN.40-.;3DD3_B:LYS.45-.;3DD3_B:CYS.48-.;3DD3_B:TYR.50-.;3DD3_B:GLY.51-.;3DD3_B:GLN.52-.;3DD3_B:LEU.53-.;3DD3_B:PRO.54-.;3DD3_B:LYS.55-.;3DD3_B:TYR.64-.;3DD3_B:GLN.65-.;3DD3_B:SER.66-.;3DD3_B:ASN.67-.;3DD3_B:THR.68-.;3DD3_B:ILE.69-.;3DD3_B:GLU.98-.;3DD3_B:ARG.101-.;3DD3_B:ILE.105-.;3DD3_B:TYR.109-.;3DD3_D:RUC..-. 7.0 0.0 0.0 0.0 0.0 False False G . 4.0 20.0 20.0 20.0 False 31.0;32.02;31.34;29.64;31.86;32.1;34.89;36.12;37.96;37.82;41.06;37.83;37.94;43.26;52.38;38.39;36.93;36.32;36.87;36.67 31.0;32.02000045776367;31.34000015258789;29.64000129699707;31.85999870300293;32.099998474121094;34.88999938964844;36.119998931884766;37.96000289916992;37.81999969482422;41.060001373291016;37.82999801635742;37.94000244140625;43.26000213623047;52.380001068115234;38.38999938964844;36.93000030517578;36.31999969482422;36.869998931884766;36.66999816894531 37.40999794006348;37.84499931335449;36.98500061035156;36.98500061035156;36.14999961853027;39.255001068115234;39.63999938964844;39.89500045776367;40.599998474121094;40.12499809265137;41.54999923706055;41.62999725341797;41.619998931884766;40.89500045776367;39.97500228881836;42.2450008392334;42.720001220703125;42.720001220703125;45.619998931884766;42.4900016784668 False 20.0 20.0 0.0 0.1948444843292236 0.8388969898223877 2.25 0.26 0.2 6.57 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.45 1.2 3422.0 1.5893906775164386 44.03395968079915 42.18999862670898 2.25 2.25 1.0 3DD3 True 0.06 False False 3DD3_GSH_G 3dd3 2008-06-05 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.25 3dd3__1__1.B__1.G 3dd3 1 artifact 16 11 1.B B 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G B 4 3dd3__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 13.97955;14.757150000000001;5.2277000000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 11 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I B 5 1.B_14_11;1.B_65_62;1.B_45_42;1.B_53_50;1.B_52_49;1.B_67_64;1.B_66_63 1.A_95_94;1.A_99_98;1.B_8_5;1.B_9_6;1.B_14_11;1.B_39_36;1.B_45_42;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_64_61;1.B_65_62;1.B_66_63;1.B_67_64;1.B_98_95 15.0 2.98 18.0 1.33 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '928', '1831', '117'] ['82.71', '88.14', '81.78', '82.45', '55.46', '27.84', '26.00', '21.58'] ['21.67', '21.68', '29.30', '29.10', '10.75', '6.18', '6.74', '18.51'] ['25.35', '2.68', '0.22', '0.08', '3.07', '6.39', '1.00', '0.64'] ['0.00', '0.30', '3.64', '4.56', '0.27', '0.22', '0.27', '4.27'] ['109.81', '-70.06', '-13.39', '166.75', '-125.41', '-146.02', '31.58', '-45.86'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.36', '8.83'] ['1.40', '1.40'] ['O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '303', '9832'] ['124.09', '112.74', '123.30'] ['2.27', '3.47', '2.49'] ['0.00', '0.03', '0.00'] ['-2.71', '2.52', '-2.37'] ['117.93', '121.50', '117.40'] ['HG12', 'HG13'] ['2.14', '1.97'] ['0.47', '0.46'] ['20', '23'] yes ['CA1'] ['WRONG HAND'] Fail GSH -418281 244 1FW1__D__GSH 0.927 0.136 33.96 1.0 20.0 1.0 A 217.0 D 4.0 . True 0.112;0.117;0.096;0.166;0.107;0.154;0.144;0.129;0.119;0.198;0.168;0.119;0.151;0.216;0.669;0.269;0.139;0.183;0.191;0.094;0.101;0.16;0.115;0.145;0.141;0.127;0.113;0.111;0.198;0.201;0.224;0.211;0.145;0.157;0.227;0.159;0.148;0.111;0.087;0.092;0.1;0.12;0.097;0.107;0.15;0.182;0.111;0.108;0.102 0.209;0.142;-0.158;0.533;-0.038;0.805;1.299;0.357;0.484;1.028;1.329;0.16;0.868;2.374;10.123;2.98;0.163;1.807;1.993;-0.343;-0.152;0.202;-0.21;0.818;0.669;0.421;0.023;0.023;1.079;1.647;2.501;2.22;0.753;1.027;2.546;1.016;0.303;0.107;-0.644;-0.376;-0.273;0.195;-0.249;-0.116;0.057;2.254;-0.061;-0.365;nan 0.919;0.947;0.913;0.885;0.949;0.932;0.965;0.956;0.953;0.975;0.968;0.94;0.853;0.859;0.705;0.9;0.862;0.87;0.901;0.925;0.948;0.913;0.941;0.963;0.954;0.944;0.933;0.941;0.944;0.966;0.969;0.891;0.958;0.954;0.965;0.968;0.937;0.938;0.967;0.957;0.939;0.918;0.915;0.904;0.912;0.98;0.954;0.937;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.16;37.18;38.23;37.1;38.28;39.01;39.22;39.99;40.71;40.16;41.04;42.77;38.15;38.99;39.59;40.19;38.41;39.38;39.59;39.46;39.38;39.04;39.77;41.2;41.38;40.54;41.06;41.29;41.29;40.58;37.97;39.55;38.22;38.46;40.31;44.66;47.97;51.8;52.5;53.2;54.4;36.99;35.85;33.87;32.17;35.68;40.28;31.44;30.28;29.21;28.01;28.32;29.23;29.35;31.02;30.83;30.01;31.66;35.6;30.61;29.78;28.66;30.24;30.79;30.52;27.95;28.3;28.3;27.99;26.62;26.05;25.8;26.34;26.21;26.19;27.35;26.2;28.24;25.95;28.35;28.62;28.86;28.03;26.55;27.19;27.32;26.64;24.92;27.73;23.54;28.78;29.78;30.12;30.6;29.91;29.0;27.59;44.58;45.34;46.43;47.31;44.36;44.96;44.55;45.12;51.42;53.07;54.86;54.56;52.61;51.76;51.94;51.53;57.17;60.28;62.32;62.81;60.35;59.72;60.95;61.15;71.03;70.19;70.06;71.25;68.66;65.68;63.67;63.67;58.22;57.28;57.02;57.96;55.59;54.12;53.94;53.48;51.38;56.9;56.59;57.01;56.97;56.13;55.58;55.16;55.19;55.04;55.47;54.65;55.78;54.48;53.02;52.1;54.67;55.2;54.74;55.22;54.99;55.83;55.32;41.17;39.55;39.48;38.85;38.74;37.55;36.45;37.09;39.57;39.59;39.36;39.12;39.25;38.14;38.42;37.85;39.35;38.61;37.01;36.54;40.6;42.98;46.55;48.04;49.9;35.09;33.32;32.38;33.82;32.0;29.62;29.89;29.59;29.16;32.26;31.66;32.17;32.78;30.7;29.61;30.58;32.67;32.29;33.77;32.27;33.69;32.36;31.87;33.93;34.37;35.4;35.86;33.86;34.2;33.37;34.19;32.22;31.25;31.82;31.84;29.08;30.45;28.96;30.91;30.67;30.63;29.56;31.13;33.86;34.93;35.08;34.65;36.26;29.15;29.06;27.38;28.6;28.44;29.37;29.97;31.59;31.9;26.79;26.7;27.39;27.04;27.16;29.36;27.17;27.37;26.06;27.71;25.78;26.83;27.49;25.65;25.77;26.55;27.28;26.96;24.63;27.35;27.74;27.32;27.19;26.51;27.46;28.2;25.85;27.43;27.16;27.84;29.15;27.67;27.63;28.21;27.6;28.91;28.49;29.81;27.48;29.28;27.9;29.46;28.79;28.0;30.77;32.02;33.08;32.9;30.76;30.18;31.14;32.53;31.34;34.69;34.77;34.91;34.31;34.59;34.1;32.91;33.37;32.48;32.95;33.59;31.64;32.56;32.9;33.96;33.71;32.84;33.26;33.55;32.13;31.88;31.33;30.45;31.57;34.41;34.95;35.23;35.93;35.46;36.73;36.48;37.53;36.29;36.81;37.47;38.58;38.56;40.58;36.84;36.5;37.63;37.99;35.6;36.27;36.2;38.48;40.12;41.39;41.27;38.54;38.01;37.97;37.26;42.8;44.59;44.93;45.69;45.05;47.25;47.85;48.37;47.18;28.51;29.31;30.49;31.78;28.6;27.64;32.37;33.31;34.41;33.65;34.03;33.33;33.63;33.96;40.49;41.24;41.37;40.99;42.77;45.13;46.29;47.02;47.27;48.02;48.35;39.51;41.59;41.43;42.2;40.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;13;12;7;7;7;7;15;12;8;9;9;9;5;5;10;12;12;9;9;10;10;8;8;8;9;11;10;7;9;6;9;9;6;5;10;8;10;9;9;7;8;9;10;7;9;12;5 12;6;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;11;11;8;8;9;9;7;7;7;8;10;9;6;8;5;8;8;5;4;9;7;9;8;8;6;7;8;9;6;8;11;5 12;6;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;11;11;8;8;9;9;7;7;7;8;10;9;6;8;5;8;8;5;4;9;7;9;8;8;6;7;8;9;6;8;11;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FW1_A:TYR.9-.;1FW1_A:SER.10-.;1FW1_A:TYR.11-.;1FW1_A:ARG.13-.;1FW1_A:SER.14-.;1FW1_A:SER.15-.;1FW1_A:CYS.16-.;1FW1_A:SER.17-.;1FW1_A:TRP.18-.;1FW1_A:ARG.19-.;1FW1_A:VAL.20-.;1FW1_A:ILE.36-.;1FW1_A:LEU.38-.;1FW1_A:ILE.39-.;1FW1_A:GLY.42-.;1FW1_A:GLY.43-.;1FW1_A:GLN.45-.;1FW1_A:PHE.46-.;1FW1_A:PHE.50-.;1FW1_A:ASN.54-.;1FW1_A:MET.56-.;1FW1_A:LYS.57-.;1FW1_A:GLN.58-.;1FW1_A:VAL.59-.;1FW1_A:PRO.60-.;1FW1_A:THR.61-.;1FW1_A:ILE.69-.;1FW1_A:HIS.70-.;1FW1_A:GLN.71-.;1FW1_A:SER.72-.;1FW1_A:LEU.73-.;1FW1_A:ALA.74-.;1FW1_A:ILE.75-.;1FW1_A:ILE.76-.;1FW1_A:ALA.107-.;1FW1_A:GLY.108-.;1FW1_A:GLN.111-.;1FW1_A:PRO.112-.;1FW1_A:GLN.114-.;1FW1_A:ASN.115-.;1FW1_A:LEU.116-.;1FW1_A:SER.117-.;1FW1_A:VAL.118-.;1FW1_A:LEU.119-.;1FW1_A:LYS.120-.;1FW1_A:CYS.165-.;1FW1_A:ASN.172-.;1FW1_A:ARG.175-.;1FW1_B:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 33.29;33.37;33.35;33.53;31.88;31.64;31.4;31.86;32.37;31.43;32.54;32.66;32.91;33.36;37.36;34.08;36.74;37.65;38.69;39.14 33.290000915527344;33.369998931884766;33.349998474121094;33.529998779296875;31.8799991607666;31.64000129699707;31.399999618530273;31.85999870300293;32.369998931884766;31.43000030517578;32.540000915527344;32.65999984741211;32.90999984741211;33.36000061035156;37.36000061035156;34.08000183105469;36.7400016784668;37.64999771118164;38.689998626708984;39.13999938964844 30.59500026702881;31.399999618530273;30.630001068115234;30.630001068115234;29.84999942779541;31.869998931884766;32.010000228881836;32.60000038146973;32.84000015258789;32.369998931884766;32.8700008392334;35.02000045776367;35.63999938964844;32.78000259399414;32.540000915527344;35.93000030517578;37.415000915527344;37.415000915527344;39.119998931884766;36.80999755859375 False 20.0 20.0 0.0 0.2464916706085205 0.4688658714294433 1.9 0.28 0.23 10.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.02 7.21 1772.0 1.7810185814358723 38.5837923899192 36.84499931335449 1.9 1.9 ? 1FW1 True 0.05 False False 1FW1_GSH_D 1fw1 2000-09-20 dimeric X-RAY DIFFRACTION ISOMERASE/TRANSFERASE 9.5 1.9 1fw1__1__1.A__1.B_1.D 1fw1 1 artifact 40 31 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.A;2.A A;A 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.B;1.D A;A 2;4 1fw1__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 31.99855;28.956400000000002;9.52455 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 22 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_117_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_117_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_58_type:hydrophobic_contacts;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_19_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_19_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_19_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_116_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.A;2.A A;A 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.B;1.E;2.E A;A;A 2;5;5 1.A_72_67;1.A_73_68;1.A_59_54;1.A_115_110;1.A_111_106;1.A_45_40;1.A_58_53;1.A_71_66;1.A_117_112;1.A_19_14;1.A_116_111 1.A_14_9;1.A_15_10;1.A_16_11;1.A_17_12;1.A_19_14;1.A_38_33;1.A_45_40;1.A_46_41;1.A_57_52;1.A_58_53;1.A_59_54;1.A_60_55;1.A_70_65;1.A_71_66;1.A_72_67;1.A_73_68;1.A_107_102;1.A_111_106;1.A_112_107;1.A_115_110;1.A_116_111;1.A_117_112;1.A_118_113;1.A_120_115;2.A_104_99;2.A_108_103;2.A_109_104 15.0 2.05 12.0 2.79 15.0 ['CG1,CD1,N2,CA2', 'O2,C2,N3,CA3'] ['928', '1624'] ['20.65', '25.99'] ['6.74', '6.57'] ['0.02', '0.11'] ['1.40', '0.74'] ['-153.24', '-31.62'] ['CG1,CD1', 'CB2,CA2', 'O2,C2'] ['2693', '34', '10000'] ['1.51', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['2.88', '3.70', '4.00'] ['1.56', '1.57', '1.31'] ['OE1,CD1,CG1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['2669', '34', '85', '1637', '34'] ['122.02', '111.28', '109.76', '122.99', '114.19'] ['1.83', '1.43', '2.06', '2.15', '1.12'] ['0.00', '0.14', '0.94', '0.17', '6.56'] ['-3.89', '2.22', '-2.83', '-2.48', '-8.60'] ['114.90', '114.44', '103.92', '117.68', '104.53'] ['SG2', 'HSG'] ['2.79', '0.78'] ['0.50', '0.76'] ['15', '1'] Fail GSH -418283 246 1FW1__D__GSH 0.927 0.136 33.96 1.0 20.0 1.0 A 217.0 D 4.0 . True 0.112;0.117;0.096;0.166;0.107;0.154;0.144;0.129;0.119;0.198;0.168;0.119;0.151;0.216;0.669;0.269;0.139;0.183;0.191;0.094;0.101;0.16;0.115;0.145;0.141;0.127;0.113;0.111;0.198;0.201;0.224;0.211;0.145;0.157;0.227;0.159;0.148;0.111;0.087;0.092;0.1;0.12;0.097;0.107;0.15;0.182;0.111;0.108;0.102 0.209;0.142;-0.158;0.533;-0.038;0.805;1.299;0.357;0.484;1.028;1.329;0.16;0.868;2.374;10.123;2.98;0.163;1.807;1.993;-0.343;-0.152;0.202;-0.21;0.818;0.669;0.421;0.023;0.023;1.079;1.647;2.501;2.22;0.753;1.027;2.546;1.016;0.303;0.107;-0.644;-0.376;-0.273;0.195;-0.249;-0.116;0.057;2.254;-0.061;-0.365;nan 0.919;0.947;0.913;0.885;0.949;0.932;0.965;0.956;0.953;0.975;0.968;0.94;0.853;0.859;0.705;0.9;0.862;0.87;0.901;0.925;0.948;0.913;0.941;0.963;0.954;0.944;0.933;0.941;0.944;0.966;0.969;0.891;0.958;0.954;0.965;0.968;0.937;0.938;0.967;0.957;0.939;0.918;0.915;0.904;0.912;0.98;0.954;0.937;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.16;37.18;38.23;37.1;38.28;39.01;39.22;39.99;40.71;40.16;41.04;42.77;38.15;38.99;39.59;40.19;38.41;39.38;39.59;39.46;39.38;39.04;39.77;41.2;41.38;40.54;41.06;41.29;41.29;40.58;37.97;39.55;38.22;38.46;40.31;44.66;47.97;51.8;52.5;53.2;54.4;36.99;35.85;33.87;32.17;35.68;40.28;31.44;30.28;29.21;28.01;28.32;29.23;29.35;31.02;30.83;30.01;31.66;35.6;30.61;29.78;28.66;30.24;30.79;30.52;27.95;28.3;28.3;27.99;26.62;26.05;25.8;26.34;26.21;26.19;27.35;26.2;28.24;25.95;28.35;28.62;28.86;28.03;26.55;27.19;27.32;26.64;24.92;27.73;23.54;28.78;29.78;30.12;30.6;29.91;29.0;27.59;44.58;45.34;46.43;47.31;44.36;44.96;44.55;45.12;51.42;53.07;54.86;54.56;52.61;51.76;51.94;51.53;57.17;60.28;62.32;62.81;60.35;59.72;60.95;61.15;71.03;70.19;70.06;71.25;68.66;65.68;63.67;63.67;58.22;57.28;57.02;57.96;55.59;54.12;53.94;53.48;51.38;56.9;56.59;57.01;56.97;56.13;55.58;55.16;55.19;55.04;55.47;54.65;55.78;54.48;53.02;52.1;54.67;55.2;54.74;55.22;54.99;55.83;55.32;41.17;39.55;39.48;38.85;38.74;37.55;36.45;37.09;39.57;39.59;39.36;39.12;39.25;38.14;38.42;37.85;39.35;38.61;37.01;36.54;40.6;42.98;46.55;48.04;49.9;35.09;33.32;32.38;33.82;32.0;29.62;29.89;29.59;29.16;32.26;31.66;32.17;32.78;30.7;29.61;30.58;32.67;32.29;33.77;32.27;33.69;32.36;31.87;33.93;34.37;35.4;35.86;33.86;34.2;33.37;34.19;32.22;31.25;31.82;31.84;29.08;30.45;28.96;30.91;30.67;30.63;29.56;31.13;33.86;34.93;35.08;34.65;36.26;29.15;29.06;27.38;28.6;28.44;29.37;29.97;31.59;31.9;26.79;26.7;27.39;27.04;27.16;29.36;27.17;27.37;26.06;27.71;25.78;26.83;27.49;25.65;25.77;26.55;27.28;26.96;24.63;27.35;27.74;27.32;27.19;26.51;27.46;28.2;25.85;27.43;27.16;27.84;29.15;27.67;27.63;28.21;27.6;28.91;28.49;29.81;27.48;29.28;27.9;29.46;28.79;28.0;30.77;32.02;33.08;32.9;30.76;30.18;31.14;32.53;31.34;34.69;34.77;34.91;34.31;34.59;34.1;32.91;33.37;32.48;32.95;33.59;31.64;32.56;32.9;33.96;33.71;32.84;33.26;33.55;32.13;31.88;31.33;30.45;31.57;34.41;34.95;35.23;35.93;35.46;36.73;36.48;37.53;36.29;36.81;37.47;38.58;38.56;40.58;36.84;36.5;37.63;37.99;35.6;36.27;36.2;38.48;40.12;41.39;41.27;38.54;38.01;37.97;37.26;42.8;44.59;44.93;45.69;45.05;47.25;47.85;48.37;47.18;28.51;29.31;30.49;31.78;28.6;27.64;32.37;33.31;34.41;33.65;34.03;33.33;33.63;33.96;40.49;41.24;41.37;40.99;42.77;45.13;46.29;47.02;47.27;48.02;48.35;39.51;41.59;41.43;42.2;40.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;13;12;7;7;7;7;15;12;8;9;9;9;5;5;10;12;12;9;9;10;10;8;8;8;9;11;10;7;9;6;9;9;6;5;10;8;10;9;9;7;8;9;10;7;9;12;5 12;6;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;11;11;8;8;9;9;7;7;7;8;10;9;6;8;5;8;8;5;4;9;7;9;8;8;6;7;8;9;6;8;11;5 12;6;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;11;11;8;8;9;9;7;7;7;8;10;9;6;8;5;8;8;5;4;9;7;9;8;8;6;7;8;9;6;8;11;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FW1_A:TYR.9-.;1FW1_A:SER.10-.;1FW1_A:TYR.11-.;1FW1_A:ARG.13-.;1FW1_A:SER.14-.;1FW1_A:SER.15-.;1FW1_A:CYS.16-.;1FW1_A:SER.17-.;1FW1_A:TRP.18-.;1FW1_A:ARG.19-.;1FW1_A:VAL.20-.;1FW1_A:ILE.36-.;1FW1_A:LEU.38-.;1FW1_A:ILE.39-.;1FW1_A:GLY.42-.;1FW1_A:GLY.43-.;1FW1_A:GLN.45-.;1FW1_A:PHE.46-.;1FW1_A:PHE.50-.;1FW1_A:ASN.54-.;1FW1_A:MET.56-.;1FW1_A:LYS.57-.;1FW1_A:GLN.58-.;1FW1_A:VAL.59-.;1FW1_A:PRO.60-.;1FW1_A:THR.61-.;1FW1_A:ILE.69-.;1FW1_A:HIS.70-.;1FW1_A:GLN.71-.;1FW1_A:SER.72-.;1FW1_A:LEU.73-.;1FW1_A:ALA.74-.;1FW1_A:ILE.75-.;1FW1_A:ILE.76-.;1FW1_A:ALA.107-.;1FW1_A:GLY.108-.;1FW1_A:GLN.111-.;1FW1_A:PRO.112-.;1FW1_A:GLN.114-.;1FW1_A:ASN.115-.;1FW1_A:LEU.116-.;1FW1_A:SER.117-.;1FW1_A:VAL.118-.;1FW1_A:LEU.119-.;1FW1_A:LYS.120-.;1FW1_A:CYS.165-.;1FW1_A:ASN.172-.;1FW1_A:ARG.175-.;1FW1_B:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 33.29;33.37;33.35;33.53;31.88;31.64;31.4;31.86;32.37;31.43;32.54;32.66;32.91;33.36;37.36;34.08;36.74;37.65;38.69;39.14 33.290000915527344;33.369998931884766;33.349998474121094;33.529998779296875;31.8799991607666;31.64000129699707;31.399999618530273;31.85999870300293;32.369998931884766;31.43000030517578;32.540000915527344;32.65999984741211;32.90999984741211;33.36000061035156;37.36000061035156;34.08000183105469;36.7400016784668;37.64999771118164;38.689998626708984;39.13999938964844 30.59500026702881;31.399999618530273;30.630001068115234;30.630001068115234;29.84999942779541;31.869998931884766;32.010000228881836;32.60000038146973;32.84000015258789;32.369998931884766;32.8700008392334;35.02000045776367;35.63999938964844;32.78000259399414;32.540000915527344;35.93000030517578;37.415000915527344;37.415000915527344;39.119998931884766;36.80999755859375 False 20.0 20.0 0.0 0.2464916706085205 0.4688658714294433 1.9 0.28 0.23 10.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.02 7.21 1772.0 1.7810185814358723 38.5837923899192 36.84499931335449 1.9 1.9 ? 1FW1 True 0.05 False False 1FW1_GSH_D 1fw1 2000-09-20 dimeric X-RAY DIFFRACTION ISOMERASE/TRANSFERASE 9.5 1.9 1fw1__1__2.A__2.B_2.D 1fw1 1 artifact 40 30 2.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.A;2.A A;A 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 2.B;2.D A;A 2;4 1fw1__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 28.956400000000002;31.99855;-9.52455 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 21 2.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_117_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_117_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_58_type:hydrophobic_contacts;2.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_19_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_19_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_19_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_116_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_116_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 2.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.A;2.A A;A 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8032428,SCOP2__8032431,SCOP2__8020051,SCOP2__8020048,Pfam__PF13409,Pfam__PF14497,UniProt__O43708,UniProt__O43708-1,UniProt__O43708-2,UniProt__O43708-3 1.E;2.B;2.E A;A;A 5;2;5 2.A_115_110;2.A_19_14;2.A_58_53;2.A_59_54;2.A_111_106;2.A_116_111;2.A_71_66;2.A_72_67;2.A_73_68;2.A_117_112;2.A_45_40 1.A_104_99;1.A_108_103;1.A_109_104;2.A_14_9;2.A_15_10;2.A_16_11;2.A_17_12;2.A_19_14;2.A_38_33;2.A_45_40;2.A_46_41;2.A_57_52;2.A_58_53;2.A_59_54;2.A_60_55;2.A_70_65;2.A_71_66;2.A_72_67;2.A_73_68;2.A_107_102;2.A_111_106;2.A_112_107;2.A_115_110;2.A_116_111;2.A_117_112;2.A_118_113;2.A_120_115 15.0 2.05 12.0 2.79 15.0 ['CG1,CD1,N2,CA2', 'O2,C2,N3,CA3'] ['928', '1624'] ['20.65', '25.99'] ['6.74', '6.57'] ['0.02', '0.11'] ['1.40', '0.74'] ['-153.24', '-31.62'] ['CG1,CD1', 'CB2,CA2', 'O2,C2'] ['2693', '34', '10000'] ['1.51', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['2.88', '3.70', '4.00'] ['1.56', '1.57', '1.31'] ['OE1,CD1,CG1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['2669', '34', '85', '1637', '34'] ['122.02', '111.28', '109.76', '122.99', '114.19'] ['1.83', '1.43', '2.06', '2.15', '1.12'] ['0.00', '0.14', '0.94', '0.17', '6.56'] ['-3.89', '2.22', '-2.83', '-2.48', '-8.60'] ['114.90', '114.44', '103.92', '117.68', '104.53'] ['SG2', 'HSG'] ['2.79', '0.78'] ['0.50', '0.76'] ['15', '1'] Fail GSH -432597 30 3FRC__C__0HG 0.958 0.105 25.82 0.943 28.0 1.0 A 212.0 C 2.0 . True 0.179;0.14;0.135;0.083;0.196;0.06;0.165;0.164;0.192;0.141;0.143;0.115;0.112;0.138;0.12;0.101;0.11;0.144;0.157;0.234;0.126;0.077;0.059;0.165;0.104;0.143;0.18;0.101;0.153;0.18;0.093;0.225;0.233;0.177;0.241;0.101;0.092;0.074;0.072;0.111;0.114;0.144;0.126;0.152;0.108;0.081 1.296;0.471;0.304;-0.615;0.718;-0.933;0.042;0.89;1.309;0.428;0.469;-0.11;-0.171;-0.327;-0.006;-0.75;-0.491;0.409;0.68;2.17;0.184;-0.981;-1.079;0.325;-0.225;0.305;0.547;-0.387;0.746;1.233;-0.571;1.524;1.651;0.978;2.494;-0.479;-0.56;-0.719;-0.73;-0.476;-0.282;0.326;-0.492;-0.136;-0.142;-0.776 0.864;0.96;0.951;0.95;0.88;0.971;0.897;0.975;0.951;0.91;0.872;0.959;0.938;0.91;0.938;0.933;0.943;0.973;0.958;0.96;0.957;0.975;0.975;0.842;0.973;0.974;0.865;0.972;0.928;0.898;0.945;0.866;0.905;0.893;0.81;0.949;0.96;0.983;0.982;0.932;0.944;0.964;0.939;0.905;0.963;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6666666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.02;24.76;24.37;23.69;25.23;25.76;25.61;25.93;26.91;25.93;26.63;27.04;24.04;23.64;23.78;23.94;23.15;22.77;21.72;22.35;21.29;21.2;21.73;22.03;23.95;24.5;24.91;24.76;24.25;24.58;24.07;24.97;23.73;24.58;23.61;25.76;26.1;26.13;26.1;25.86;26.18;26.38;25.88;25.65;26.86;28.93;32.1;35.01;35.86;36.72;35.7;25.54;24.88;24.46;24.75;23.64;23.01;22.56;22.1;23.39;23.97;25.34;25.99;27.92;21.76;21.8;21.66;21.25;21.52;21.92;22.32;22.9;22.87;22.33;22.2;21.88;21.92;32.82;33.89;34.73;34.67;33.46;33.1;32.57;32.84;31.95;32.75;32.23;34.57;34.06;33.55;33.48;34.19;34.3;34.75;34.86;34.72;34.95;34.91;29.9;29.35;29.12;28.9;29.09;28.15;27.62;27.78;26.72;26.95;27.6;28.0;28.03;28.11;27.92;27.67;27.69;27.02;27.14;26.68;26.85;27.24;28.54;29.32;29.71;29.95;29.42;29.28;29.51;30.28;30.71;20.88;20.58;20.7;20.69;20.09;19.58;18.97;18.98;19.17;19.67;19.35;20.98;20.99;20.61;20.86;21.14;22.77;24.64;25.29;26.11;20.12;19.37;19.31;18.9;19.54;19.13;19.2;17.42;17.8;19.2;19.28;19.35;19.01;19.17;18.78;18.34;19.8;20.25;21.23;20.97;20.02;20.1;19.21;22.24;23.56;24.34;24.49;23.35;22.89;23.28;21.34;23.34;21.65;21.17;20.52;22.02;20.23;19.67;19.27;19.05;19.42;19.2;17.7;16.8;18.76;19.13;18.98;19.16;19.14;18.96;18.22;18.7;18.88;18.12;18.22;19.08;22.05;26.08;27.79;27.82;17.79;17.66;17.56;17.61;17.29;17.57;17.75;18.03;18.04;17.83;17.18;17.38;18.94;18.52;19.51;19.08;19.3;19.45;21.65;22.07;26.2;25.46;19.41;19.86;20.3;20.34;19.82;20.67;22.25;20.67;21.93;21.42;20.66;21.15;21.47;21.65;21.13;21.85;22.15;22.34;21.8;22.45;21.85;22.25;23.82;24.55;25.2;25.16;24.56;24.39;24.94;23.02;24.8;23.95;24.89;26.0;27.21;28.2;28.4;27.17;27.05;27.13;27.7;29.38;30.87;31.43;31.45;31.17;32.65;34.8;34.79;34.38;35.08;35.49;35.28;35.27;36.05;37.84;35.86;35.87;36.5;36.87;36.99;36.3;36.37;36.9;37.23;37.64;38.24;38.68;38.52;38.44;38.91;39.11;39.55;38.93;39.65;39.33;26.42;27.04;27.72;27.72;27.05;27.1;27.03;28.0;18.75;19.58;18.78;18.88;19.33;19.98;22.36;23.87;16.17;15.9;15.76;16.15;16.17;15.85;15.75;14.99;14.94;14.58;16.76;18.27;18.63;18.89;18.84;21.28;25.23;28.14;26.41;18.8;19.01;19.21;19.28;19.05;19.57;22.73;20.48;19.21;19.63;19.97;19.89;19.35;19.78;19.16;20.02;24.08;24.49;24.64;24.43;24.52;25.85;27.13;28.85;28.4;20.86;20.89;20.11;20.34;21.45;22.73;25.45;26.94;28.64;19.45;18.83;18.44;18.36;19.2;18.96;19.52;18.69;19.41;19.46;19.1;19.83;19.31;19.52;17.45;17.64;17.96;18.29;17.59;17.05;16.7;15.75;17.2;16.75;17.38;18.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 13;13;12;6;12;5;10;6;9;12;12;12;12;10;12;10;10;8;8;9;6;10;7;10;6;9;10;11;13;12;9;9;9;9;12;9;9;7;5;10;9;9;10;10;15;13 12;12;11;5;11;4;9;5;8;11;11;11;11;9;11;9;9;7;7;8;5;9;6;9;5;8;9;10;12;11;8;8;8;8;11;8;8;6;4;9;8;8;9;9;14;12 12;12;11;5;11;4;9;5;8;11;11;11;11;9;11;9;9;7;7;8;5;9;6;9;5;8;9;10;12;11;8;8;8;8;11;8;8;6;4;9;8;8;9;9;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FRC_A:TYR.8-.;3FRC_A:TYR.9-.;3FRC_A:PHE.10-.;3FRC_A:ALA.12-.;3FRC_A:ARG.13-.;3FRC_A:GLY.14-.;3FRC_A:LYS.15-.;3FRC_A:ALA.16-.;3FRC_A:ILE.19-.;3FRC_A:PHE.35-.;3FRC_A:PHE.42-.;3FRC_A:PHE.45-.;3FRC_A:PHE.48-.;3FRC_A:LYS.49-.;3FRC_A:PHE.56-.;3FRC_A:GLU.57-.;3FRC_A:GLN.58-.;3FRC_A:VAL.59-.;3FRC_A:PRO.60-.;3FRC_A:ILE.61-.;3FRC_A:ALA.70-.;3FRC_A:GLN.71-.;3FRC_A:SER.72-.;3FRC_A:GLN.73-.;3FRC_A:ALA.74-.;3FRC_A:ILE.75-.;3FRC_A:GLN.104-.;3FRC_A:HIS.107-.;3FRC_A:TYR.108-.;3FRC_A:PHE.110-.;3FRC_A:ASN.111-.;3FRC_A:ASN.112-.;3FRC_A:ASN.114-.;3FRC_A:LEU.115-.;3FRC_A:PHE.116-.;3FRC_A:ASP.171-.;3FRC_B:MET.98-.;3FRC_B:CYS.101-.;3FRC_B:GLY.102-.;3FRC_B:GLN.104-.;3FRC_B:ASP.105-.;3FRC_B:ILE.106-.;3FRC_B:LYS.109-.;3FRC_B:LYS.130-.;3FRC_B:TRP.131-.;3FRC_B:TYR.134-. 8.0 0.0 2.0 0.0 0.0 False False C . 2.0 28.0 28.0 8.0 False 22.06;22.34;21.96;20.96;23.3;23.89;25.12;24.31;21.58;25.94;26.11;25.92;25.2;26.06;27.72;28.78;27.99;28.15;27.88;28.2;27.89;27.8;27.82;26.49;27.25;28.2;29.81;27.77 22.059999465942383;22.34000015258789;21.959999084472656;20.959999084472656;23.299999237060547;23.889999389648438;25.1200008392334;24.309999465942383;21.579999923706055;25.940000534057617;26.110000610351562;25.920000076293945;25.200000762939453;26.059999465942383;27.720001220703125;28.780000686645508;27.989999771118164;28.149999618530273;27.8799991607666;28.200000762939453;27.889999389648438;27.799999237060547;27.81999969482422;26.489999771118164;27.25;28.200000762939453;29.809999465942383;27.770000457763672 19.530000686645508;20.020000457763672;20.23000144958496;20.09500026702881;20.969999313354492;21.200000762939453;22.030000686645508;22.73000144958496;20.964999198913574;23.929999351501465;23.90999984741211;23.780000686645508;22.559999465942383;23.899999618530273;24.579999923706055;26.02999973297119;26.024999618530273;26.300000190734863;27.15000057220459;26.300000190734863;26.1200008392334;25.989999771118164;26.300000190734863;24.579999923706055;25.1200008392334;26.0;26.605000495910645;26.059999465942383 False 28.0 28.0 0.0 0.2668337821960449 0.5525636672973633 2.0 0.2678 0.22 5.58 1.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.6 10.4 3680.0 1.7550884402059064 27.994707879315666 27.040000915527344 2.0 2.0 3FRC True 0.0477999999999999 False False 3FRC_0HG_C 3frc 2009-01-08 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 3frc__1__1.A_1.B__1.C 3frc 1 holo 20 16 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.C A 2 3frc__1__1.C 1 C 0HG SMALLMOLECULE cofactor 14 7.61982142857143;-27.498392857142857;-27.245964285714283 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)Br)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+]([H])([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c(Br)c([H])c1[H] 476.0485449760906 -0.1567999999999977 5.0 7.0 1.0 28.0 False False False False 11 20 16 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_115_type:hydrophobic_contacts;1.A_111_type:halogen_bonds__donortype:Br__acceptortype:Nam;1.A_116_type:pi_stacks__stack_type:T;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_15_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_105_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_105_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.E;1.F A;B 3;3 1.A_111_106;1.A_15_10;1.A_116_111;1.A_72_67;1.A_58_53;1.A_73_68;1.A_115_110;1.A_59_54;1.A_71_66;1.A_49_44;1.B_105_100 1.A_9_4;1.A_10_5;1.A_14_9;1.A_15_10;1.A_45_40;1.A_49_44;1.A_57_52;1.A_58_53;1.A_59_54;1.A_60_55;1.A_70_65;1.A_71_66;1.A_72_67;1.A_73_68;1.A_111_106;1.A_115_110;1.A_116_111;1.B_101_96;1.B_105_100;1.B_130_125 21.0 0.9 27.0 1.17 35.0 ['C7,SG'] ['1720'] ['1.82'] ['0.02'] ['0.00'] ['-2.94'] ['1.77'] ['CB1,SG,C7', 'C11,C7,SG'] ['84', '718'] ['101.25', '114.06'] ['2.12', '2.25'] ['1.24', '0.12'] ['3.43', '-2.79'] ['108.52', '107.79'] Fail 0HG -432598 31 3FRC__D__0HG 0.937 0.126 27.08 0.943 28.0 1.0 B 212.0 D 2.0 . True 0.07;0.063;0.18;0.099;0.155;0.134;0.119;0.105;0.126;0.161;0.123;0.104;0.086;0.198;0.082;0.152;0.098;0.14;0.132;0.149;0.096;0.139;0.117;0.099;0.159;0.112;0.123;0.095;0.108;0.152;0.209;0.121;0.083;0.089;0.136;0.115;0.145;0.111;0.123;0.096;0.132;0.205;0.206;0.184;0.239;0.119;0.325;0.358 -0.81;-0.882;0.547;-0.51;0.551;-0.382;-0.588;-0.211;0.175;0.915;0.112;-0.337;-0.559;0.747;-0.562;-0.136;-0.336;0.244;0.242;0.593;-0.502;-0.314;-0.068;-0.862;0.73;-0.171;-0.451;-0.714;-0.317;0.592;1.658;0.091;-0.892;-0.566;-0.105;-0.02;0.346;-0.476;-0.018;-0.502;0.048;1.206;1.222;1.119;2.452;-0.205;4.058;5.08 0.97;0.99;0.865;0.946;0.957;0.921;0.949;0.959;0.931;0.934;0.97;0.952;0.968;0.844;0.979;0.931;0.976;0.963;0.927;0.913;0.966;0.944;0.926;0.958;0.904;0.967;0.905;0.948;0.98;0.969;0.976;0.957;0.972;0.971;0.903;0.975;0.954;0.932;0.966;0.963;0.939;0.838;0.851;0.82;0.645;0.93;0.532;0.626 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.11;16.64;16.8;16.3;16.3;17.99;17.16;17.11;17.34;17.07;18.52;19.51;19.08;19.3;19.45;21.65;22.07;26.2;25.46;19.21;19.27;19.09;18.55;19.61;20.75;22.12;21.73;18.6;19.02;19.14;18.92;18.94;19.31;19.32;18.97;22.09;22.74;23.24;23.4;22.47;23.75;25.99;27.25;28.14;21.59;21.48;20.89;20.22;21.37;22.2;22.31;24.76;27.1;20.76;20.41;20.24;20.07;20.73;20.66;21.06;20.76;21.61;21.51;20.85;21.47;21.21;21.0;19.75;19.36;19.56;19.6;19.45;18.65;18.89;18.31;18.39;18.81;18.45;19.93;20.38;20.1;19.63;18.88;20.22;20.44;20.39;20.7;20.94;21.12;21.42;21.89;19.59;19.64;20.22;20.59;18.98;18.27;17.86;17.71;18.06;18.83;18.02;18.34;20.61;21.24;21.58;21.58;21.43;22.19;22.5;22.96;22.48;23.04;22.05;22.07;22.35;22.51;22.28;22.38;22.71;23.03;22.46;22.64;23.08;24.06;24.8;29.01;30.57;30.34;30.79;22.01;21.26;20.83;20.58;20.58;20.48;19.86;19.59;20.61;21.47;25.04;27.02;28.08;19.23;18.66;18.15;17.61;18.33;16.38;16.6;16.71;16.97;16.65;16.47;15.72;16.33;28.62;29.34;30.12;30.3;29.17;28.51;28.66;28.57;28.3;29.08;28.2;30.75;30.45;29.95;29.9;30.57;30.73;31.31;30.77;31.34;30.78;30.99;27.56;27.2;27.35;27.38;26.64;25.86;25.14;24.79;24.87;25.04;24.86;27.71;28.05;27.95;27.64;28.39;29.47;31.74;32.7;33.13;27.75;27.44;27.61;27.52;27.0;26.52;25.28;26.1;25.52;25.78;25.8;28.15;28.81;29.5;29.36;28.83;28.76;28.86;28.28;28.81;27.65;26.64;25.31;24.74;26.91;27.25;27.61;21.33;20.45;19.86;19.2;20.05;19.97;19.38;19.74;19.1;19.25;18.95;20.03;20.74;20.03;20.19;20.59;22.42;22.72;27.19;26.47;19.45;18.61;18.52;18.25;18.25;18.01;18.86;18.2;19.12;17.99;17.87;17.75;17.86;17.77;17.67;17.27;17.88;17.95;18.56;18.19;17.87;17.82;17.61;18.99;19.59;20.43;20.41;19.25;19.06;18.57;18.06;19.37;18.88;18.64;18.97;18.45;18.12;17.46;17.11;16.83;17.15;17.01;15.99;17.38;15.56;17.04;16.56;16.34;15.55;16.44;16.71;16.77;16.82;16.74;16.66;17.27;19.12;23.92;24.38;24.5;16.54;16.02;15.91;16.04;15.88;15.73;15.57;15.91;16.36;15.65;15.92;15.74;15.09;16.76;18.27;18.63;18.89;18.84;21.28;25.23;28.14;26.41;20.4;21.33;21.95;21.49;21.27;21.93;23.18;22.34;22.88;21.44;24.92;25.41;26.08;25.78;25.04;24.77;24.26;24.33;24.06;24.17;24.39;27.01;28.34;29.47;29.53;28.18;27.84;27.08;27.09;31.19;32.98;33.91;33.75;33.23;34.98;35.98;37.01;38.61;39.77;40.36;40.51;39.81;40.8;42.06;41.68;40.97;41.46;41.69;41.61;41.6;41.87;42.82;42.98;41.82;42.13;42.22;42.39;42.12;42.09;41.77;40.89;41.79;40.32;41.9;22.88;24.49;25.34;25.35;24.76;26.06;27.58;25.66;47.86;48.02;48.43;48.71;48.61;48.85;48.87;48.96;48.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;. 7;5;10;9;9;10;10;15;13;13;13;12;6;12;5;10;6;9;12;12;12;10;12;10;8;12;10;10;8;8;9;6;10;7;10;6;9;10;11;12;9;9;9;9;12;9;8;13 6;4;9;8;8;9;9;14;12;12;12;11;5;11;4;9;5;8;11;11;11;9;11;9;7;11;9;9;7;7;8;5;9;6;9;5;8;9;10;11;8;8;8;8;11;8;4;5 6;4;9;8;8;9;9;14;12;12;12;11;5;11;4;9;5;8;11;11;11;9;11;9;7;11;9;9;7;7;8;5;9;6;9;5;8;9;10;11;8;8;8;8;11;8;4;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FRC_A:CYS.101-.;3FRC_A:GLY.102-.;3FRC_A:GLN.104-.;3FRC_A:ASP.105-.;3FRC_A:ILE.106-.;3FRC_A:LYS.109-.;3FRC_A:LYS.130-.;3FRC_A:TRP.131-.;3FRC_A:TYR.134-.;3FRC_B:TYR.8-.;3FRC_B:TYR.9-.;3FRC_B:PHE.10-.;3FRC_B:ALA.12-.;3FRC_B:ARG.13-.;3FRC_B:GLY.14-.;3FRC_B:LYS.15-.;3FRC_B:ALA.16-.;3FRC_B:ILE.19-.;3FRC_B:PHE.35-.;3FRC_B:PHE.42-.;3FRC_B:PHE.45-.;3FRC_B:LYS.46-.;3FRC_B:PHE.48-.;3FRC_B:LYS.49-.;3FRC_B:THR.54-.;3FRC_B:PHE.56-.;3FRC_B:GLU.57-.;3FRC_B:GLN.58-.;3FRC_B:VAL.59-.;3FRC_B:PRO.60-.;3FRC_B:ILE.61-.;3FRC_B:ALA.70-.;3FRC_B:GLN.71-.;3FRC_B:SER.72-.;3FRC_B:GLN.73-.;3FRC_B:ALA.74-.;3FRC_B:ILE.75-.;3FRC_B:GLN.104-.;3FRC_B:HIS.107-.;3FRC_B:PHE.110-.;3FRC_B:ASN.111-.;3FRC_B:ASN.112-.;3FRC_B:ASN.114-.;3FRC_B:LEU.115-.;3FRC_B:PHE.116-.;3FRC_B:ASP.171-.;3FRC_B:VAL.210-.;3FRC_B:TYR.211-. 0.0 0.0 2.0 0.0 0.0 False False D . 2.0 28.0 28.0 8.0 False 21.91;20.71;17.58;19.36;22.37;24.91;26.17;26.93;15.84;26.71;26.68;26.18;26.18;26.9;29.28;34.01;32.11;32.73;33.14;32.8;32.6;32.57;31.6;26.82;28.06;30.37;31.54;31.24 21.90999984741211;20.71000099182129;17.579999923706055;19.35999870300293;22.369998931884766;24.90999984741211;26.170000076293945;26.93000030517578;15.84000015258789;26.71000099182129;26.68000030517578;26.18000030517578;26.18000030517578;26.899999618530273;29.280000686645508;34.0099983215332;32.1099967956543;32.72999954223633;33.13999938964844;32.79999923706055;32.599998474121094;32.56999969482422;31.600000381469727;26.81999969482422;28.059999465942383;30.369998931884766;31.540000915527344;31.240001678466797 19.1200008392334;19.100000381469727;18.585000038146973;18.225000381469727;19.764999389648438;19.640000343322754;20.335000038146973;21.600000381469727;18.40499973297119;22.049999237060547;21.469999313354492;20.725001335144043;20.190000534057617;21.260000228881836;23.040000915527344;26.06999969482422;26.914999961853027;27.050000190734863;27.085000038146973;27.020000457763672;27.020000457763672;26.93000030517578;26.899999618530273;24.790000915527344;24.869998931884766;25.85999870300293;26.170000076293945;26.18000030517578 False 28.0 28.0 0.0 0.2726285457611084 0.5525636672973633 2.0 0.2678 0.22 5.58 1.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.6 10.4 3680.0 1.7550884402059064 27.994707879315666 27.040000915527344 2.0 2.0 3FRC True 0.0477999999999999 False False 3FRC_0HG_D 3frc 2009-01-08 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 3frc__1__1.A_1.B__1.D 3frc 1 holo 22 15 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.D B 2 3frc__1__1.D 1 D 0HG SMALLMOLECULE cofactor 14 -2.3179285714285713;-8.218892857142857;-23.01457142857143 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)Br)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+]([H])([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c(Br)c([H])c1[H] 476.0485449760906 -0.1567999999999977 5.0 7.0 1.0 28.0 False False False False 9 22 15 1.B_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_58_type:hydrophobic_contacts;1.B_115_type:hydrophobic_contacts;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_105_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037598,SCOP2B__8037600,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.E;1.F A;B 3;3 1.B_58_53;1.B_59_54;1.B_15_11;1.B_72_67;1.B_115_110;1.B_49_44;1.B_71_66;1.B_73_68;1.A_105_100 1.A_101_96;1.A_105_100;1.A_130_125;1.B_9_5;1.B_10_6;1.B_14_10;1.B_15_11;1.B_45_40;1.B_49_44;1.B_57_52;1.B_58_53;1.B_59_54;1.B_60_55;1.B_70_65;1.B_71_66;1.B_72_67;1.B_73_68;1.B_108_103;1.B_111_106;1.B_115_110;1.B_116_111;1.B_211_202 21.0 0.9 27.0 1.37 35.0 ['OXT,C', 'C7,SG'] ['7199', '1720'] ['1.30', '1.82'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.03', '-2.91'] ['1.23', '1.77'] ['CB1,SG,C7', 'C11,C7,SG'] ['84', '718'] ['101.25', '114.06'] ['2.12', '2.25'] ['3.91', '0.04'] ['4.68', '-3.67'] ['111.19', '105.81'] Fail 0HG -439608 116 5KQA__B__GSH 0.886 0.173 28.28 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.09;0.093;0.103;0.096;0.115;0.081;0.084;0.093;0.085;0.116;0.11;0.096;0.133;0.108;0.094;0.117;0.091;0.084;0.095;0.065;0.085;0.086;0.076;0.081;0.112;0.078;0.085;0.082 -0.626;-0.497;-0.807;-0.434;-0.057;-0.558;-0.528;-0.522;-0.467;-0.464;-0.276;-0.655;0.008;-0.521;-0.728;-0.449;-0.527;-0.8;-0.406;-1.016;-0.78;-0.494;-0.663;-0.558;-0.312;-0.754;-0.78;-0.743 0.966;0.972;0.967;0.963;0.932;0.98;0.98;0.974;0.991;0.96;0.983;0.974;0.94;0.94;0.974;0.953;0.966;0.981;0.976;0.99;0.99;0.973;0.984;0.966;0.941;0.971;0.975;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.8;8.58;10.76;7.22;6.98;9.4;9.87;8.69;5.4;7.99;6.81;9.51;11.46;9.56;8.33;9.44;16.36;8.17;8.62;10.57;11.76;5.46;9.63;12.27;17.11;26.97;14.47;10.92;12.52;10.15;15.14;14.52;17.04;10.62;14.32;17.18;19.3;17.57;15.46;13.61;17.88;20.91;18.71;20.19;32.72;10.46;9.73;14.57;11.73;14.78;17.99;9.54;12.91;10.59;13.39;8.12;9.94;9.88;6.94;13.56;16.95;17.62;21.58;19.51;21.55;23.2;22.5;11.47;12.7;13.49;12.03;9.84;13.9;11.9;12.62;10.83;14.04;8.93;20.07;34.16;52.2;28.79;34.23;22.97;11.7;10.97;7.98;8.98;13.2;25.66;17.13;8.78;15.16;12.63;8.16;11.29;17.45;12.88;12.86;12.0;14.51;13.65;11.8;18.68;41.7;35.95;46.52;12.11;13.13;11.74;10.88;15.59;26.76;39.95;29.52;29.73;13.11;19.17;10.38;12.59;18.41;17.48;8.79;10.93;10.91;10.16;16.62;20.75;22.72;19.19;24.66;32.13;27.53;24.02;29.51;26.04;13.33;14.94;10.91;9.19;13.31;15.05;14.91;10.31;5.78;8.31;9.94;9.9;5.82;11.3;11.9;8.71;6.75;10.64;9.68;10.12;12.19;7.27;6.82;6.06;8.05;5.64;11.09;10.69;8.32;7.65;10.91;8.76;7.38;7.58;5.72;7.84;14.05;14.49;10.62;13.49;8.52;12.27;12.99;10.53;14.38;17.93;16.09;13.76;21.62;23.72;16.74;21.13;20.3;14.15;17.03;40.17;26.98;39.44;9.47;14.45;11.95;12.56;18.11;20.14;12.33;15.14;14.4;12.8;13.46;16.4;10.22;12.57;18.81;11.29;17.38;14.07;14.28;28.26;26.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;10;8;13;7;5;13;7;12;8;9;9;10;10;12;8;8;8;9;8;5;5;7;9;7;8;9 11;6;9;7;12;6;4;12;6;11;7;8;8;9;9;11;7;7;7;8;7;4;4;6;8;6;7;8 11;6;9;7;12;6;4;12;6;11;7;8;8;9;9;11;7;7;7;8;7;4;4;6;8;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5KQA_A:PHE.42-.;5KQA_A:SER.43-.;5KQA_A:LYS.44-.;5KQA_A:THR.45-.;5KQA_A:TYR.46-.;5KQA_A:CYS.47-.;5KQA_A:GLY.48-.;5KQA_A:TYR.49-.;5KQA_A:CYS.50-.;5KQA_A:ARG.52-.;5KQA_A:VAL.53-.;5KQA_A:LEU.69-.;5KQA_A:ASP.76-.;5KQA_A:GLN.79-.;5KQA_A:GLN.88-.;5KQA_A:ARG.89-.;5KQA_A:THR.90-.;5KQA_A:VAL.91-.;5KQA_A:PRO.92-.;5KQA_A:ASN.93-.;5KQA_A:VAL.94-.;5KQA_A:GLY.102-.;5KQA_A:GLY.103-.;5KQA_A:CYS.104-.;5KQA_A:ASP.105-.;5KQA_A:SER.106-.;5KQA_A:VAL.107-.;5KQA_A:MET.108-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 27.82;24.36;25.14;15.02;25.97;20.28;22.92;27.7;32.31;20.62;29.31;31.35;24.17;32.36;36.56;29.92;28.23;35.85;46.17;29.58;33.38;33.38;29.23;24.34;24.34;27.51;27.51;24.74;35.17;38.83;38.83;43.88;35.91;33.88;33.88 27.81999969482422;24.35999870300293;25.14000129699707;15.020000457763672;25.969999313354492;20.280000686645508;22.920000076293945;27.700000762939453;32.30999755859375;20.6200008392334;29.309999465942383;31.349998474121094;24.170000076293945;32.36000061035156;36.560001373291016;29.920000076293945;28.23000144958496;35.849998474121094;46.16999816894531;29.579999923706055;33.380001068115234;33.380001068115234;29.23000144958496;24.34000015258789;24.34000015258789;27.510000228881836;27.510000228881836;24.740001678466797;35.16999816894531;38.82999801635742;38.82999801635742;43.880001068115234;35.90999984741211;33.880001068115234;33.880001068115234 20.14000129699707;17.960000038146973;17.550000190734863;15.050000190734863;17.93000030517578;20.6200008392334;17.93000030517578;18.65999984741211;21.600000381469727;16.929999351501465;17.80500030517578;19.735000610351562;17.295000076293945;14.980000019073486;15.050000190734863;22.720001220703125;24.170000076293945;21.735000610351562;19.045000076293945;20.6200008392334;20.289999961853027;21.130001068115234;18.40999984741211;21.579999923706055;21.549999237060547;16.825000762939453;17.6200008392334;14.924999713897705;20.6200008392334;14.569999694824219;14.90999984741211;17.989999771118164;22.920000076293945;25.750000953674316;22.920000076293945 False 35.0 20.0 0.0 0.1232767105102539 0.1282827854156494 2.05 0.2162 0.1628 5.19 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.54 0.0 977.0 1.276570346932711 18.290174046216748 14.670000076293944 2.05 2.05 17.39 5KQA True 0.0534 False False 5KQA_GSH_B 5kqa 2016-07-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.05 5kqa__1__1.A__1.B 5kqa 1 artifact 17 9 1.A A 1 132 CATH__3.40.30.10,SCOP2B__8075858,Pfam__PF00462,UniProt__A0A1W6I4R7 1.A A 1 132 CATH__3.40.30.10,SCOP2B__8075858,Pfam__PF00462,UniProt__A0A1W6I4R7 1.B A 2 5kqa__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 2.54835;18.81175;40.5481 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 17 9 1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_105_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_49_type:hydrophobic_contacts;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 132 CATH__3.40.30.10,SCOP2B__8075858,Pfam__PF00462,UniProt__A0A1W6I4R7 1.A A 1 132 CATH__3.40.30.10,SCOP2B__8075858,Pfam__PF00462,UniProt__A0A1W6I4R7 1.C A 3 1.A_104_86;1.A_49_31;1.A_79_61;1.A_105_87;1.A_44_26;1.A_91_73 1.A_44_26;1.A_46_28;1.A_47_29;1.A_48_30;1.A_49_31;1.A_50_32;1.A_79_61;1.A_88_70;1.A_89_71;1.A_90_72;1.A_91_73;1.A_92_74;1.A_102_84;1.A_103_85;1.A_104_86;1.A_105_87;1.A_106_88 15.0 1.71 18.0 1.51 23.0 ['CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['367', '116', '285'] ['64.54', '77.28', '114.93'] ['36.50', '39.68', '48.07'] ['0.16', '5.13', '0.84'] ['4.36', '3.45', '3.51'] ['155.75', '160.08', '148.83'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.30', '4.01'] ['1.43', '1.42'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '1899', '85', '34', '303'] ['115.83', '122.95', '109.76', '114.19', '112.74'] ['1.73', '1.69', '2.06', '1.12', '3.47'] ['0.11', '0.00', '2.03', '0.76', '0.24'] ['2.45', '-2.13', '-3.36', '-2.07', '2.46'] ['120.09', '119.36', '102.83', '111.86', '121.29'] ['N1', 'HB23'] ['2.40', '2.56'] ['0.53', '0.46'] ['1', '7'] Fail GSH -447204 36 3GUR__F__GSH 0.931 0.124 23.11 1.0 20.0 1.0 B 218.0 F 3.0 . True 0.199;0.101;0.17;0.124;0.121;0.16;0.149;0.229;0.16;0.124;0.093;0.235;0.134;0.228;0.16;0.253;0.157;0.16;0.149;0.128;0.088;0.111;0.095;0.098;0.155;0.101;0.148;0.149;0.15;0.185;0.148;0.178;0.164;0.179;0.133;0.234;0.187;0.247;0.219 0.573;-1.02;0.268;-0.545;-0.533;-0.218;-0.067;1.509;-0.099;-0.788;-0.769;1.095;-0.238;1.038;0.105;0.923;0.161;-0.129;-0.613;-0.506;-1.176;-0.578;-0.954;-1.14;0.109;-0.91;-0.065;-0.367;-0.008;0.367;-0.011;0.202;0.17;-0.058;-0.337;1.427;0.482;1.542;1.069 0.98;0.959;0.978;0.968;0.942;0.914;0.89;0.913;0.934;0.921;0.947;0.874;0.953;0.969;0.926;0.817;0.94;0.93;0.916;0.965;0.979;0.96;0.981;0.98;0.972;0.962;0.975;0.98;0.982;0.982;0.968;0.965;0.961;0.94;0.93;0.889;0.872;0.89;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.83;14.84;14.84;14.3;14.28;14.59;14.32;14.14;15.08;15.53;15.6;16.32;15.65;16.86;17.85;16.99;17.32;13.57;13.4;13.27;13.11;12.85;13.67;14.27;13.63;13.24;13.79;14.16;14.57;13.63;13.34;15.15;12.5;18.32;19.99;19.55;19.26;19.41;20.9;23.86;23.6;19.92;20.8;20.93;20.92;20.93;23.94;27.58;30.15;29.05;23.68;24.75;25.76;26.29;24.08;24.48;23.2;23.46;22.7;23.23;24.01;24.64;26.62;27.76;28.42;28.6;28.09;28.02;28.08;28.48;28.16;28.89;29.0;28.88;29.18;28.57;30.62;30.54;30.41;30.55;30.71;30.99;30.21;30.89;30.36;30.03;29.52;29.49;29.86;30.18;30.77;32.62;32.53;32.4;34.1;29.01;28.14;27.92;27.93;27.36;26.43;24.88;24.85;26.77;28.58;32.25;29.88;23.34;21.8;20.81;21.1;21.4;17.06;16.91;17.43;17.72;16.57;15.84;15.51;13.74;39.92;40.94;41.83;41.84;40.94;40.45;40.96;40.32;45.29;44.88;43.98;43.7;44.79;45.39;45.99;49.34;49.85;50.18;49.25;37.69;37.03;36.63;37.31;36.36;36.31;35.15;34.66;34.93;35.39;34.21;34.75;35.26;35.11;36.29;35.8;35.28;35.6;35.83;35.98;35.41;35.89;28.49;27.51;27.33;27.45;27.56;26.76;25.92;22.59;22.42;26.65;26.31;26.26;25.82;26.02;26.23;25.85;25.71;25.36;25.23;24.75;17.49;16.12;15.44;14.95;15.48;15.06;14.58;14.84;14.3;15.03;14.8;14.96;14.45;13.75;13.55;14.34;14.74;14.54;13.44;13.35;13.19;13.02;13.74;14.05;15.73;14.73;13.3;13.51;13.54;13.34;13.78;14.07;14.36;13.6;13.16;13.47;14.25;14.13;13.26;13.02;12.87;14.82;15.89;16.49;16.72;16.18;16.31;16.26;16.15;17.24;16.14;16.58;16.19;15.04;14.3;14.28;14.2;14.42;13.41;14.05;13.66;13.94;13.91;14.22;14.15;15.13;17.13;17.87;17.75;13.74;13.23;13.34;13.45;13.16;12.53;13.03;12.73;12.96;13.42;12.43;12.26;12.15;12.99;12.65;12.59;12.79;12.5;12.4;12.44;12.71;12.84;12.74;12.81;12.79;12.65;12.09;21.47;22.07;22.27;22.35;21.95;22.95;27.17;26.44;25.62;26.54;27.94;28.01;26.27;25.96;25.92;24.92;24.87;24.52;24.99;29.19;30.94;31.17;31.3;30.78;31.58;33.22;33.24;41.29;42.17;42.85;43.17;42.15;42.15;42.06;42.3;42.63;42.68;42.64;42.29;45.33;46.02;46.62;46.87;45.67;45.68;45.22;45.28;45.33;45.31;45.53;47.27;47.81;48.45;48.32;47.86;47.59;47.66;50.78;51.44;52.11;52.08;51.42;51.36;51.28;51.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;9;10;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;12;8;9 8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8 8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUR_A:ASN.101-.;3GUR_A:GLN.102-.;3GUR_A:MET.104-.;3GUR_A:ASP.105-.;3GUR_A:MET.108-.;3GUR_A:GLN.109-.;3GUR_B:TYR.6-.;3GUR_B:TRP.7-.;3GUR_B:ILE.9-.;3GUR_B:ARG.10-.;3GUR_B:GLY.11-.;3GUR_B:LEU.12-.;3GUR_B:ALA.13-.;3GUR_B:ILE.16-.;3GUR_B:MET.34-.;3GUR_B:ARG.42-.;3GUR_B:TRP.45-.;3GUR_B:LEU.46-.;3GUR_B:LYS.49-.;3GUR_B:PHE.50-.;3GUR_B:PHE.56-.;3GUR_B:PRO.57-.;3GUR_B:ASN.58-.;3GUR_B:LEU.59-.;3GUR_B:PRO.60-.;3GUR_B:TYR.61-.;3GUR_B:THR.70-.;3GUR_B:GLN.71-.;3GUR_B:SER.72-.;3GUR_B:ASN.73-.;3GUR_B:ALA.74-.;3GUR_B:ILE.75-.;3GUR_B:MET.104-.;3GUR_B:ARG.107-.;3GUR_B:MET.108-.;3GUR_B:TYR.115-.;3GUR_B:PHE.208-.;3GUR_B:THR.209-.;3GUR_B:MET.211-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 18.08;18.54;18.64;19.01;17.95;19.03;21.69;22.81;24.58;23.73;25.55;24.28;26.34;27.42;32.5;24.98;24.46;24.45;23.53;24.69 18.079999923706055;18.540000915527344;18.64000129699707;19.010000228881836;17.94999885559082;19.030000686645508;21.690000534057617;22.809999465942383;24.579999923706055;23.73000144958496;25.549999237060547;24.280000686645508;26.34000015258789;27.420000076293945;32.5;24.979999542236328;24.459999084472656;24.44999885559082;23.530000686645508;24.690000534057617 14.960000038146973;14.37000036239624;14.289999961853027;14.455000400543213;14.235000133514404;14.84000015258789;17.130001068115234;17.909998893737793;21.549999237060547;19.030000686645508;23.8700008392334;24.44999885559082;25.264999389648438;24.579999923706055;24.695000648498535;23.8700008392334;24.635000228881836;25.734999656677246;25.549999237060547;27.375 False 20.0 20.0 0.0 0.309734582901001 1.8154470920562744 2.5 0.2735 0.2133 5.33 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.96 1.27 7472.0 1.7419209009702863 26.076768002750025 24.85499858856201 2.5 2.5 7.01 3GUR True 0.0602 False False 3GUR_GSH_F 3gur 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 2.5 3gur__1__1.A_1.B__1.F 3gur 1 artifact 20 16 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.F B 3 3gur__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 10.012;11.9763;23.0272 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 16 1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_42_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_12_type:hydrophobic_contacts;1.B_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.K B 5 1.B_72_71;1.B_12_11;1.B_45_44;1.B_59_58;1.B_58_57;1.B_49_48;1.B_73_72;1.B_71_70;1.B_42_41;1.A_105_104 1.A_101_100;1.A_105_104;1.B_6_5;1.B_7_6;1.B_12_11;1.B_34_33;1.B_42_41;1.B_45_44;1.B_46_45;1.B_49_48;1.B_57_56;1.B_58_57;1.B_59_58;1.B_60_59;1.B_70_69;1.B_71_70;1.B_72_71;1.B_73_72;1.B_104_103;1.B_209_208 15.0 2.66 18.0 2.05 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['42', '47', '928', '1831'] ['43.64', '75.66', '31.78', '32.31'] ['16.02', '50.12', '5.89', '6.19'] ['10.11', '28.04', '10.35', '4.76'] ['0.00', '0.00', '0.00', '0.11'] ['106.95', '-19.98', '-142.06', '37.94'] ['O12,C1', 'OE1,CD1', 'CA2,C2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '10000', '3516', '10000', '1637', '9831'] ['1.30', '1.23', '1.52', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['-3.24', '6.57', '-2.48', '5.51', '-2.74', '-3.24'] ['1.19', '1.36', '1.46', '1.34', '1.27', '1.19'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '639', '7200', '29', '303', '9832'] ['110.30', '113.38', '124.09', '113.84', '112.74', '123.30'] ['2.38', '3.41', '2.27', '2.33', '3.47', '2.49'] ['5.43', '0.30', '0.00', '1.02', '0.27', '0.01'] ['4.63', '3.90', '-4.09', '2.31', '2.14', '-4.22'] ['121.33', '126.67', '114.80', '119.24', '120.19', '112.77'] Fail GSH -447207 39 3GUR__I__GSH 0.937 0.134 27.03 1.0 20.0 1.0 D 218.0 I 3.0 . True 0.162;0.155;0.184;0.12;0.14;0.16;0.114;0.129;0.165;0.149;0.093;0.147;0.165;0.228;0.15;0.188;0.13;0.137;0.136;0.113;0.106;0.098;0.12;0.171;0.116;0.179;0.167;0.187;0.169;0.152;0.172;0.163;0.209;0.161;0.112;0.187;0.185;0.127;0.144;0.174;0.23 0.029;-0.286;0.497;-0.601;-0.222;-0.218;-0.682;-0.363;-0.015;-0.456;-0.769;-0.341;0.264;1.038;-0.059;0.061;-0.345;-0.504;-0.774;-0.757;-0.656;-0.91;-0.781;0.359;-0.647;0.438;-0.122;0.567;0.132;0.053;0.102;-0.08;0.905;-0.297;-0.68;0.601;0.021;-0.551;-0.238;0.357;1.248 0.962;0.969;0.967;0.974;0.917;0.892;0.949;0.95;0.929;0.933;0.956;0.965;0.977;0.973;0.944;0.888;0.962;0.968;0.939;0.958;0.974;0.981;0.967;0.953;0.954;0.946;0.971;0.978;0.971;0.978;0.954;0.949;0.977;0.954;0.952;0.902;0.9;0.95;0.922;0.91;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.52;14.92;14.81;14.72;14.71;14.05;15.64;13.59;13.99;14.18;13.56;13.08;14.25;16.06;18.49;21.52;20.17;12.43;12.83;12.68;12.44;12.82;14.53;18.64;16.54;12.78;13.25;13.42;13.34;13.51;14.79;16.92;16.3;16.84;18.71;18.27;18.24;18.02;19.2;22.74;21.69;18.7;19.89;20.03;20.14;19.35;20.09;22.17;26.1;23.18;25.47;25.33;25.1;25.19;25.23;25.45;24.98;25.78;24.67;26.64;25.73;25.1;25.14;25.32;25.47;25.65;25.19;25.27;24.77;24.91;24.69;24.96;24.41;25.36;25.09;25.12;25.1;24.89;24.72;24.85;24.96;25.28;24.63;24.66;24.42;23.75;23.8;23.42;23.83;23.63;23.09;21.85;21.59;21.92;20.86;23.94;23.55;23.57;23.94;23.41;23.21;22.68;22.63;23.49;24.8;25.42;25.5;21.96;21.38;20.85;20.95;21.42;17.7;18.02;18.49;18.79;18.12;17.91;17.62;18.11;32.64;32.97;33.97;34.15;32.71;32.41;31.56;30.61;35.65;34.69;33.73;33.2;34.78;35.29;35.46;38.4;39.38;38.56;39.06;27.9;26.21;26.13;26.58;24.76;23.0;20.91;20.85;21.02;21.03;20.69;21.23;21.61;21.4;26.05;26.22;26.03;25.66;26.56;27.58;27.31;27.4;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;18.92;18.62;18.24;18.28;18.57;18.25;17.82;17.62;18.39;17.62;18.19;17.87;17.52;17.32;17.09;17.53;17.46;17.87;17.45;17.33;17.3;17.06;16.99;16.63;17.04;15.49;17.73;18.25;18.32;18.56;18.53;19.04;20.0;18.25;18.15;18.18;18.28;17.97;17.9;17.75;18.14;18.63;19.32;19.57;19.43;19.15;19.08;18.39;19.23;17.82;19.32;19.7;20.41;18.66;17.28;16.78;16.6;17.51;16.78;17.31;15.66;14.68;14.96;15.49;14.05;12.84;11.69;12.1;9.14;14.81;14.73;15.06;14.99;14.55;13.98;15.1;15.45;15.52;15.46;15.38;16.28;16.57;17.82;15.73;15.81;16.11;15.73;15.97;16.67;17.15;18.06;19.09;16.93;16.53;16.41;17.09;18.82;19.69;20.51;20.87;19.27;20.18;20.66;20.54;17.04;17.14;17.2;16.98;17.33;17.88;22.04;19.39;18.01;18.31;19.11;18.6;17.8;17.97;17.15;16.23;16.96;16.89;19.48;20.23;22.01;22.27;22.23;21.33;22.87;24.59;22.15;33.73;34.43;35.43;35.25;33.91;33.19;32.53;32.59;33.23;32.55;33.16;32.1;23.25;23.58;23.65;23.48;23.44;23.84;25.71;26.25;27.1;26.19;26.43;36.12;36.1;36.26;36.31;36.13;35.84;36.13;36.51;36.99;37.39;37.47;36.67;36.52;36.69;35.82;36.03;35.64;36.0;37.84;38.61;39.25;39.13;38.44;38.58;38.54;41.82;42.38;42.28;42.45;42.31;42.97;43.06;43.36 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUR_C:ASN.101-.;3GUR_C:GLN.102-.;3GUR_C:MET.104-.;3GUR_C:ASP.105-.;3GUR_C:MET.108-.;3GUR_C:GLN.109-.;3GUR_D:TYR.6-.;3GUR_D:TRP.7-.;3GUR_D:ILE.9-.;3GUR_D:ARG.10-.;3GUR_D:GLY.11-.;3GUR_D:LEU.12-.;3GUR_D:ALA.13-.;3GUR_D:ILE.16-.;3GUR_D:MET.34-.;3GUR_D:ARG.42-.;3GUR_D:TRP.45-.;3GUR_D:LEU.46-.;3GUR_D:LYS.49-.;3GUR_D:PHE.56-.;3GUR_D:PRO.57-.;3GUR_D:ASN.58-.;3GUR_D:LEU.59-.;3GUR_D:PRO.60-.;3GUR_D:TYR.61-.;3GUR_D:THR.70-.;3GUR_D:GLN.71-.;3GUR_D:SER.72-.;3GUR_D:ASN.73-.;3GUR_D:ALA.74-.;3GUR_D:ILE.75-.;3GUR_D:LEU.76-.;3GUR_D:MET.104-.;3GUR_D:ARG.107-.;3GUR_D:MET.108-.;3GUR_D:TYR.115-.;3GUR_D:ARG.165-.;3GUR_D:VAL.207-.;3GUR_D:PHE.208-.;3GUR_D:THR.209-.;3GUR_D:MET.211-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 23.43;23.08;23.69;22.8;23.35;23.29;25.41;25.28;24.85;25.66;27.56;27.85;27.23;28.85;30.47;29.31;31.04;32.36;33.3;31.81 23.43000030517578;23.079999923706055;23.690000534057617;22.799999237060547;23.349998474121094;23.290000915527344;25.40999984741211;25.280000686645508;24.849998474121094;25.65999984741211;27.559999465942383;27.849998474121094;27.23000144958496;28.849998474121094;30.469999313354492;29.309999465942383;31.040000915527344;32.36000061035156;33.29999923706055;31.809999465942383 15.860000133514404;17.040000915527344;17.119999885559082;17.304999351501465;17.015000343322754;18.14000129699707;18.149999618530273;18.559999465942383;23.31999969482422;21.130001068115234;23.59000015258789;24.725000381469727;25.100000381469727;24.730000495910645;24.934999465942383;22.799999237060547;21.315000534057617;23.145000457763672;21.399999618530273;23.290000915527344 False 20.0 20.0 0.0 0.3308484554290771 1.8154470920562744 2.5 0.2735 0.2133 5.33 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.96 1.27 7472.0 1.7419209009702863 26.076768002750025 24.85499858856201 2.5 2.5 7.01 3GUR True 0.0602 False False 3GUR_GSH_I 3gur 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 2.5 3gur__2__1.C_1.D__1.I 3gur 2 artifact 21 11 1.C;1.D C;D 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.C;1.D C;D 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.I D 3 3gur__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 15.320599999999999;-5.1277;65.00694999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 1.C_105_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.C;1.D C;D 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF02798,Pfam__PF00043,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.M D 5 1.D_72_71;1.D_58_57;1.D_59_58;1.D_49_48;1.D_73_72;1.D_71_70;1.D_42_41;1.C_105_104 1.C_101_100;1.C_105_104;1.D_6_5;1.D_7_6;1.D_9_8;1.D_12_11;1.D_34_33;1.D_42_41;1.D_45_44;1.D_46_45;1.D_49_48;1.D_57_56;1.D_58_57;1.D_59_58;1.D_60_59;1.D_70_69;1.D_71_70;1.D_72_71;1.D_73_72;1.D_104_103;1.D_209_208 15.0 3.09 18.0 1.07 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['42', '47', '116'] ['64.62', '45.12', '75.06'] ['26.08', '21.98', '35.31'] ['11.19', '2.51', '10.08'] ['0.00', '2.13', '0.00'] ['-147.00', '93.05', '155.13'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.97', '9.08'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.04', '0.00', '0.03'] ['2.16', '-2.20', '2.24'] ['120.73', '119.10', '120.52'] Fail GSH -448331 99 3RHB__B__GSH 0.98 0.069 13.27 1.0 20.0 1.0 A 114.0 B 2.0 . True 0.071;0.099;0.063;0.071;0.066;0.067;0.057;0.067;0.061;0.098;0.069;0.058;0.066;0.09;0.074;0.071;0.089;0.064;0.083;0.051;0.054;0.074;0.056;0.132 -0.157;-0.162;-0.24;0.213;-0.262;-0.142;-0.284;-0.185;-0.744;0.09;-0.445;-0.449;-0.212;0.437;-0.081;-0.234;0.404;-0.195;0.236;-0.496;-0.622;0.003;-0.689;nan 0.991;0.974;0.983;0.988;0.982;0.978;0.998;0.982;0.982;0.937;0.981;0.975;0.981;0.988;0.989;0.985;0.983;0.988;0.976;0.991;0.983;0.966;0.974;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6 7.86;7.73;7.78;8.37;8.45;9.13;8.43;8.3;8.7;9.3;9.82;9.85;12.17;14.62;19.92;10.08;11.46;10.38;12.38;12.94;12.16;13.52;11.21;12.36;11.54;11.57;12.49;11.62;12.94;9.61;9.99;8.89;9.91;10.49;12.23;10.38;11.04;9.31;11.08;13.87;18.86;10.13;9.61;8.65;9.4;10.94;12.87;16.82;13.11;19.86;17.77;20.58;24.48;8.53;8.22;8.77;9.64;9.57;9.28;10.08;10.54;10.36;11.36;11.24;12.5;14.37;10.96;11.44;10.27;12.28;13.37;16.59;15.94;17.09;19.75;15.05;14.71;13.3;14.25;15.84;18.55;17.11;20.83;20.02;11.71;12.46;11.37;14.91;17.61;17.13;14.15;15.4;11.96;12.13;13.39;12.11;15.95;15.69;15.46;19.34;17.3;21.45;19.03;9.51;9.65;8.74;9.55;9.93;10.95;11.67;8.36;8.65;8.46;9.74;8.58;10.76;11.09;7.72;7.79;7.35;8.54;8.09;9.01;8.95;7.89;7.81;7.41;8.17;9.19;9.46;13.34;10.23;7.6;7.94;7.78;8.64;8.77;10.79;10.16;9.78;10.53;9.48;10.9;9.62;9.99;9.18;9.84;9.89;11.31;11.02;12.0;13.71;16.31;12.52;12.76;11.34;13.3;14.03;15.44;19.1;15.8;10.44;11.01;10.78;12.35;10.56;11.87;12.23;11.58;13.25;14.14;15.9;15.09;17.98;15.97;18.01;19.92;15.95;19.86;22.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;. 7;10;15;7;7;13;7;8;10;10;10;11;8;8;8;9;8;5;5;7;9;8;8;5 6;9;14;6;6;12;6;7;9;9;9;10;7;7;7;8;7;4;4;6;8;7;7;5 6;9;14;6;6;12;6;7;9;9;9;10;7;7;7;8;7;4;4;6;8;7;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3RHB_A:SER.25-.;3RHB_A:LYS.26-.;3RHB_A:TRP.28-.;3RHB_A:CYS.29-.;3RHB_A:SER.30-.;3RHB_A:TYR.31-.;3RHB_A:CYS.32-.;3RHB_A:THR.33-.;3RHB_A:GLU.34-.;3RHB_A:GLN.62-.;3RHB_A:GLN.71-.;3RHB_A:HIS.72-.;3RHB_A:THR.73-.;3RHB_A:VAL.74-.;3RHB_A:PRO.75-.;3RHB_A:ASN.76-.;3RHB_A:VAL.77-.;3RHB_A:GLY.85-.;3RHB_A:GLY.86-.;3RHB_A:CYS.87-.;3RHB_A:ASP.89-.;3RHB_A:THR.90-.;3RHB_A:VAL.91-.;3RHB_C:SO4..-. 5.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 23.83;15.06;12.67;12.36;19.14;16.48;12.76;11.45;13.19;9.62;9.21;9.12;11.03;11.33;13.82;10.19;11.26;11.99;16.91;14.02 23.829999923706055;15.0600004196167;12.670000076293945;12.360000610351562;19.14000129699707;16.479999542236328;12.760000228881836;11.449999809265137;13.190000534057617;9.620000839233398;9.210000038146973;9.120000839233398;11.029999732971191;11.329999923706055;13.820000648498535;10.190000534057617;11.260000228881836;11.989999771118164;16.90999984741211;14.020000457763672 12.869999885559082;12.114999771118164;11.914999961853027;11.200000286102295;12.0;11.389999866485596;11.175000190734863;11.3100004196167;12.170000076293945;11.260000228881836;11.539999961853027;12.150000095367432;12.12000036239624;11.09000015258789;11.039999961853027;12.110000610351562;12.489999771118164;13.190000534057617;12.445000171661377;14.620000839233398 False 20.0 20.0 0.0 0.1002671718597412 0.2141919136047363 1.2 0.1759 0.1503 11.37 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.93 3.0 978.0 1.6029591627437 18.56420722774189 16.220001220703125 1.2 1.2 3RHB True 0.0256 False True 3RHB_GSH_B 3rhb 2011-04-11 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.2 3rhb__1__1.A__1.B 3rhb 1 artifact 16 10 1.A A 1 113 CATH__3.40.30.10,SCOP2__8075864,SCOP2__8075863,Pfam__PF00462,UniProt__Q8GWS0 1.A A 1 113 CATH__3.40.30.10,SCOP2__8075864,SCOP2__8075863,Pfam__PF00462,UniProt__Q8GWS0 1.B A 2 3rhb__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 17.8168;23.001949999999997;14.597900000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 16 10 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_31_type:hydrophobic_contacts;1.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 113 CATH__3.40.30.10,SCOP2__8075864,SCOP2__8075863,Pfam__PF00462,UniProt__Q8GWS0 1.A A 1 113 CATH__3.40.30.10,SCOP2__8075864,SCOP2__8075863,Pfam__PF00462,UniProt__Q8GWS0 1.F A 4 1.A_86_80;1.A_89_83;1.A_88_82;1.A_31_25;1.A_87_81;1.A_74_68;1.A_72_66 1.A_26_20;1.A_28_22;1.A_29_23;1.A_30_24;1.A_31_25;1.A_32_26;1.A_71_65;1.A_72_66;1.A_73_67;1.A_74_68;1.A_75_69;1.A_85_79;1.A_86_80;1.A_87_81;1.A_88_82;1.A_89_83 14.0 1.65 18.0 1.64 23.0 ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'O32,C3'] ['7199', '10000', '1901', '10000', '9831'] ['1.30', '1.23', '1.34', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.43', '2.81', '-2.16', '3.01', '-2.27'] ['1.22', '1.29', '1.29', '1.29', '1.23'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '372', '34', '303'] ['113.84', '113.04', '114.19', '112.74'] ['2.33', '2.23', '1.12', '3.47'] ['0.91', '0.02', '3.29', '0.09'] ['2.36', '2.53', '5.14', '2.09'] ['119.35', '118.69', '119.98', '120.01'] Pass GSH -451270 259 7M8H__E__GSH__A 0.912 0.123 21.83 0.83 40.0 1.0 A 301.0 E 2.0 . A True 0.079;0.082;0.106;0.086;0.091;0.098;0.084;0.097;0.123;0.088;0.085;0.118;0.086;0.097;0.082;0.079;0.101;0.079;0.094;0.082;0.08;0.104;0.084;0.102;0.108;0.094;0.069;0.078;0.075;0.107;0.106;0.083;0.093;0.083;0.068;0.164;0.239 -0.317;-0.146;0.188;-0.003;0.062;0.091;-0.224;0.171;0.654;-0.019;-0.148;0.794;0.155;0.019;-0.261;-0.363;0.092;-0.445;0.104;0.038;-0.299;-0.196;-0.176;0.222;0.289;-0.042;-0.4;-0.598;-0.408;0.208;0.188;-0.254;-0.026;-0.254;-0.561;nan;nan 0.954;0.937;0.929;0.957;0.955;0.939;0.967;0.96;0.947;0.957;0.958;0.918;0.979;0.942;0.958;0.975;0.945;0.972;0.937;0.981;0.948;0.927;0.954;0.96;0.917;0.962;0.984;0.948;0.966;0.958;0.916;0.958;0.955;0.977;0.963;0.92;0.747 1.0;1.0;0.77;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9700000000000002;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6500000000000001;1.0 13.82;18.38;20.69;18.1;16.03;18.24;16.58;19.53;18.86;19.75;17.53;19.46;23.77;28.63;21.47;25.12;20.15;25.48;25.55;19.08;16.24;15.58;15.35;15.56;13.74;17.3;19.36;18.04;17.09;20.82;16.2;20.59;17.8;18.53;16.82;13.38;21.8;20.16;13.66;15.33;14.28;15.71;10.44;19.25;11.95;13.24;11.4;13.09;14.85;13.94;14.75;15.57;11.54;13.88;14.21;15.05;15.0;12.88;14.55;15.22;14.62;15.79;15.76;12.29;14.1;16.64;14.67;16.61;15.16;15.75;17.49;15.47;18.17;17.56;15.53;16.08;15.46;18.39;16.06;13.94;15.13;13.82;13.04;15.27;13.79;16.28;22.64;22.36;21.59;24.72;23.97;17.52;16.53;20.58;19.45;19.35;20.88;34.25;24.43;39.38;28.19;37.73;60.43;16.3;14.66;12.36;15.91;12.12;18.67;14.52;18.15;22.9;19.81;19.28;18.05;16.72;25.06;19.0;19.79;13.14;13.79;12.11;12.5;12.01;14.24;17.68;16.9;18.81;16.99;12.12;11.32;14.87;15.21;10.81;14.28;14.45;16.0;9.76;12.52;14.33;12.67;12.87;13.95;12.29;13.92;15.56;18.52;12.46;15.24;13.01;18.01;13.9;15.16;14.19;17.18;11.64;16.79;17.06;13.84;21.05;15.64;18.63;12.67;13.57;17.53;16.12;12.86;17.32;15.54;14.93;17.11;17.95;16.28;17.62;20.52;19.45;19.93;19.81;21.17;19.22;23.0;21.2;23.64;25.06;31.12;29.79;47.68;35.69;41.99;16.92;18.27;22.42;20.91;18.22;21.16;22.45;21.22;25.66;20.77;20.01;14.88;18.17;18.05;18.58;15.15;17.15;17.65;13.19;13.61;14.59;15.34;12.33;14.72;12.22;14.53;14.31;12.41;14.73;14.03;14.24;18.48;12.56;12.74;13.68;13.92;17.13;14.07;17.8;21.68;16.4;22.15;22.37;21.68;16.48;18.97;20.96;29.59;25.43;22.54;22.59;24.15;33.15;28.64;21.48;32.29;29.38;24.28;19.43;20.85;23.68;26.37;27.62;18.9;19.57;17.25;19.8;20.38;19.9;14.5;15.71;17.18;19.51;16.47;12.88;17.86;12.34;12.35;13.38;14.83;12.96;17.13;14.13;14.84;14.7;18.58;16.06;16.86;17.39;18.86;14.71;17.52;18.2;20.78;38.32;36.03;40.9;37.79;30.11;34.38;38.77;28.33;24.43;25.11;34.72;19.3;31.98;50.44;50.46;38.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;7;5;10;7;7;7;7;8;7;13;12;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;12;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_A:HIS.9-.;7M8H_A:GLY.11-.;7M8H_A:SER.12-A;7M8H_A:TRP.13-.;7M8H_A:TYR.14-.;7M8H_A:PRO.45-.;7M8H_A:HIS.46-.;7M8H_A:ALA.47-.;7M8H_A:GLY.48-.;7M8H_A:TYR.49-.;7M8H_A:THR.50-.;7M8H_A:TYR.51-.;7M8H_A:CYS.52-.;7M8H_A:HIS.78-.;7M8H_A:HIS.128-.;7M8H_A:MET.132-.;7M8H_A:SER.185-.;7M8H_A:ASP.186-.;7M8H_A:PHE.187-.;7M8H_A:CYS.188-.;7M8H_A:HIS.189-.;7M8H_A:ARG.193-.;7M8H_A:PHE.194-.;7M8H_A:THR.239-.;7M8H_A:ILE.240-.;7M8H_A:SER.241-.;7M8H_A:GLY.242-.;7M8H_A:GLN.272-.;7M8H_A:SER.273-.;7M8H_A:SER.274-.;7M8H_A:SER.282-.;7M8H_A:SER.283-.;7M8H_A:VAL.284-.;7M8H_A:SER.285-.;7M8H_A:TYR.286-.;7M8H_H:MES..-.;7M8H_K:EDO..-. 15.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 21.41;22.79;28.27;23.77;25.51;20.96;21.86;22.2;15.44;21.16;22.43;21.17;16.59;23.49;32.99;22.47;22.23;20.65;21.26;14.6 21.40999984741211;22.790000915527344;28.270000457763672;23.770000457763672;25.510000228881836;20.959999084472656;21.85999870300293;22.200000762939453;15.4399995803833;21.15999984741211;22.43000030517578;21.170000076293945;16.59000015258789;23.489999771118164;32.9900016784668;22.469999313354492;22.23000144958496;20.649999618530273;21.260000228881836;14.600000381469727 21.170000076293945;20.369999885559082;21.469999313354492;21.15999984741211;22.02999973297119;20.59000015258789;20.8799991607666;19.7549991607666;18.670000076293945;20.8799991607666;19.809999465942383;18.85999870300293;17.570000648498535;20.864998817443848;22.02999973297119;18.739999771118164;17.520000457763672;17.520000457763672;18.34000015258789;16.64000129699707 False 20.0 20.0 0.0 0.4884748458862304 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_E 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__1__1.A__1.E_1.H 7m8h 1 artifact 28 11 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.E;1.H A;A 2;4 7m8h__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.87595;31.251299999999997;6.7796 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 8 1.A_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.XA;1.H A;A 7;4 1.A_12_11;1.A_46_45;1.A_241_240;1.A_189_188;1.A_186_185;1.A_48_47;1.A_13_12 1.A_12_11;1.A_13_12;1.A_46_45;1.A_47_46;1.A_48_47;1.A_49_48;1.A_51_50;1.A_78_77;1.A_128_127;1.A_186_185;1.A_187_186;1.A_189_188;1.A_194_193;1.A_241_240;1.A_273_272;1.A_284_283;1.A_286_285 15.0 2.15 18.0 1.9 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1'] ['439', '439'] ['52.00', '53.12'] ['23.39', '22.53'] ['0.07', '1.45'] ['2.96', '2.96'] ['-46.47', '133.88'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.39', '5.51', '-2.23', '5.58'] ['1.18', '1.45', '1.19', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '1899', '366', '34', '303'] ['115.83', '122.95', '116.54', '114.19', '112.74'] ['1.73', '1.69', '2.02', '1.12', '3.47'] ['0.08', '0.17', '1.64', '2.99', '0.25'] ['3.04', '-2.50', '3.15', '-5.42', '2.32'] ['121.11', '118.73', '122.90', '108.11', '120.80'] ['HA1'] ['2.51'] ['0.46'] ['38'] Fail GSH -451271 260 7M8H__E__GSH__B 0.912 0.123 21.83 0.83 40.0 1.0 A 301.0 E 2.0 . B False 0.079;0.082;0.106;0.086;0.091;0.098;0.084;0.097;0.123;0.088;0.085;0.118;0.086;0.097;0.082;0.079;0.101;0.079;0.094;0.082;0.08;0.104;0.084;0.102;0.108;0.094;0.069;0.078;0.075;0.107;0.106;0.083;0.093;0.083;0.068;0.164;0.239 -0.317;-0.146;0.188;-0.003;0.062;0.091;-0.224;0.171;0.654;-0.019;-0.148;0.794;0.155;0.019;-0.261;-0.363;0.092;-0.445;0.104;0.038;-0.299;-0.196;-0.176;0.222;0.289;-0.042;-0.4;-0.598;-0.408;0.208;0.188;-0.254;-0.026;-0.254;-0.561;nan;nan 0.954;0.937;0.929;0.957;0.955;0.939;0.967;0.96;0.947;0.957;0.958;0.918;0.979;0.942;0.958;0.975;0.945;0.972;0.937;0.981;0.948;0.927;0.954;0.96;0.917;0.962;0.984;0.948;0.966;0.958;0.916;0.958;0.955;0.977;0.963;0.92;0.747 1.0;1.0;0.73;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9700000000000002;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6500000000000001;1.0 13.82;18.38;20.69;18.1;16.03;18.24;16.58;19.53;18.86;19.75;17.53;19.46;23.77;28.63;21.47;25.14;20.15;25.48;25.34;26.96;16.24;15.58;15.35;15.56;13.74;17.3;19.36;18.04;17.09;20.82;16.2;20.59;17.8;18.53;16.82;13.38;21.8;20.16;13.66;15.33;14.28;15.71;10.44;19.25;11.95;13.24;11.4;13.09;14.85;13.94;14.75;15.57;11.54;13.88;14.21;15.05;15.0;12.88;14.55;15.22;14.62;15.79;15.76;12.29;14.1;16.64;14.67;16.61;15.16;15.75;17.49;15.47;18.17;17.56;15.53;16.08;15.46;18.39;16.06;13.94;15.13;13.82;13.04;15.27;13.79;16.28;22.64;22.36;21.59;24.72;23.97;17.52;16.53;20.58;19.45;19.35;20.88;34.25;24.43;39.38;28.19;37.73;60.43;16.3;14.66;12.36;15.91;12.12;18.67;14.52;18.15;22.9;19.81;19.28;18.05;16.72;25.06;19.0;19.79;13.14;13.79;12.11;12.5;12.01;14.24;17.68;16.9;18.81;16.99;12.12;11.32;14.87;15.21;10.81;14.28;14.45;16.0;9.76;12.52;14.33;12.67;12.87;13.95;12.29;13.92;15.56;18.52;12.46;15.24;13.01;18.01;13.9;15.16;14.19;17.18;11.64;16.79;17.06;13.84;21.05;15.64;18.63;12.67;13.57;17.53;16.12;12.86;17.32;15.54;14.93;17.11;17.95;16.28;17.62;20.52;19.45;19.93;19.81;21.17;19.22;23.0;21.2;23.64;25.06;31.12;29.79;47.68;35.69;41.99;16.92;18.27;22.42;20.91;18.22;21.16;22.45;21.22;25.66;20.77;20.01;14.88;18.17;18.05;18.58;15.15;17.15;17.65;13.19;13.61;14.59;15.34;12.33;14.72;12.22;14.53;14.31;12.41;14.73;14.03;14.24;18.48;12.56;12.74;13.68;13.92;17.13;14.07;17.8;21.68;16.4;22.15;22.37;21.68;16.48;18.97;20.96;29.59;25.43;22.54;22.59;24.15;33.15;28.64;21.48;32.29;29.38;24.28;19.43;20.85;23.68;26.37;27.62;18.9;19.57;17.25;19.8;20.38;19.9;14.5;15.71;17.18;19.51;16.47;12.88;17.86;12.34;12.35;13.38;14.83;12.96;17.13;14.13;14.84;14.7;18.58;16.06;16.86;17.39;18.86;14.71;17.52;18.2;20.78;38.32;36.03;40.9;37.79;30.11;34.38;38.77;28.33;24.43;25.11;34.72;19.3;31.98;50.44;50.46;38.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;7;5;10;7;7;7;7;8;7;13;12;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;12;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_A:HIS.9-.;7M8H_A:GLY.11-.;7M8H_A:SER.12-B;7M8H_A:TRP.13-.;7M8H_A:TYR.14-.;7M8H_A:PRO.45-.;7M8H_A:HIS.46-.;7M8H_A:ALA.47-.;7M8H_A:GLY.48-.;7M8H_A:TYR.49-.;7M8H_A:THR.50-.;7M8H_A:TYR.51-.;7M8H_A:CYS.52-.;7M8H_A:HIS.78-.;7M8H_A:HIS.128-.;7M8H_A:MET.132-.;7M8H_A:SER.185-.;7M8H_A:ASP.186-.;7M8H_A:PHE.187-.;7M8H_A:CYS.188-.;7M8H_A:HIS.189-.;7M8H_A:ARG.193-.;7M8H_A:PHE.194-.;7M8H_A:THR.239-.;7M8H_A:ILE.240-.;7M8H_A:SER.241-.;7M8H_A:GLY.242-.;7M8H_A:GLN.272-.;7M8H_A:SER.273-.;7M8H_A:SER.274-.;7M8H_A:SER.282-.;7M8H_A:SER.283-.;7M8H_A:VAL.284-.;7M8H_A:SER.285-.;7M8H_A:TYR.286-.;7M8H_H:MES..-.;7M8H_K:EDO..-. 15.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 21.81;22.78;27.41;23.32;24.91;21.1;21.33;21.61;16.07;21.63;21.9;22.8;15.75;24.0;20.18;20.93;22.66;20.7;21.51;15.35 21.40999984741211;22.790000915527344;28.270000457763672;23.770000457763672;25.510000228881836;20.959999084472656;21.85999870300293;22.200000762939453;15.4399995803833;21.15999984741211;22.43000030517578;21.170000076293945;16.59000015258789;23.489999771118164;32.9900016784668;22.469999313354492;22.23000144958496;20.649999618530273;21.260000228881836;14.600000381469727 21.170000076293945;20.369999885559082;21.469999313354492;21.15999984741211;22.02999973297119;20.59000015258789;20.8799991607666;19.7549991607666;18.670000076293945;20.8799991607666;19.809999465942383;18.85999870300293;17.570000648498535;20.864998817443848;22.02999973297119;18.739999771118164;17.520000457763672;17.520000457763672;18.34000015258789;16.64000129699707 False 20.0 20.0 0.0 0.4774169921875 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_E 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__1__1.A__1.E_1.H 7m8h 1 artifact 28 11 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.E;1.H A;A 2;4 7m8h__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.87595;31.251299999999997;6.7796 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 8 1.A_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.XA;1.H A;A 7;4 1.A_12_11;1.A_46_45;1.A_241_240;1.A_189_188;1.A_186_185;1.A_48_47;1.A_13_12 1.A_12_11;1.A_13_12;1.A_46_45;1.A_47_46;1.A_48_47;1.A_49_48;1.A_51_50;1.A_78_77;1.A_128_127;1.A_186_185;1.A_187_186;1.A_189_188;1.A_194_193;1.A_241_240;1.A_273_272;1.A_284_283;1.A_286_285 15.0 2.13 18.0 1.43 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1'] ['439', '439'] ['55.55', '56.53'] ['24.09', '23.21'] ['0.36', '0.60'] ['2.73', '2.73'] ['-42.36', '137.84'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.14', '5.56', '-2.01', '5.66'] ['1.18', '1.45', '1.19', '1.46'] ['CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '366', '34', '303'] ['115.83', '116.54', '114.19', '112.74'] ['1.73', '2.02', '1.12', '3.47'] ['0.26', '0.03', '0.74', '0.12'] ['2.13', '2.26', '-3.42', '2.03'] ['119.53', '121.11', '110.35', '119.80'] Fail GSH -451273 262 7M8H__O__GSH__A 0.849 0.151 30.89 0.81 20.0 1.0 B 301.0 O 2.0 . A True 0.078;0.095;0.094;0.086;0.08;0.09;0.087;0.088;0.1;0.101;0.104;0.109;0.084;0.083;0.08;0.089;0.092;0.082;0.092;0.102;0.092;0.096;0.076;0.113;0.1;0.089;0.088;0.081;0.082;0.084;0.13;0.081;0.088;0.091;0.082;0.199;0.189 -0.336;0.107;-0.042;-0.003;-0.236;-0.071;-0.168;-0.032;0.205;0.333;0.265;0.55;0.096;-0.243;-0.299;-0.148;-0.081;-0.394;0.048;0.623;-0.075;-0.329;-0.401;0.461;0.075;-0.138;-0.029;-0.548;-0.273;-0.235;0.65;-0.292;-0.157;-0.1;-0.182;nan;nan 0.958;0.918;0.953;0.948;0.966;0.953;0.961;0.964;0.95;0.947;0.929;0.95;0.974;0.953;0.966;0.982;0.959;0.97;0.949;0.966;0.934;0.941;0.965;0.936;0.946;0.98;0.976;0.938;0.948;0.934;0.903;0.942;0.939;0.957;0.945;0.872;0.82 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.875;1.0;1.0;1.0;1.0;1.0;1.0 14.79;15.59;18.1;18.4;16.9;17.33;15.17;20.6;20.82;19.94;19.8;19.23;32.15;34.51;21.7;24.15;28.65;33.58;25.43;33.71;18.76;16.31;20.69;18.69;18.27;19.07;21.23;16.19;20.79;17.34;19.31;17.31;18.03;18.2;18.98;16.58;20.38;22.75;17.46;17.25;16.37;16.5;17.57;17.19;17.64;15.89;15.1;12.76;14.83;15.33;14.04;16.03;15.84;13.81;11.79;14.31;17.27;15.9;12.96;15.49;15.64;20.89;16.84;14.81;15.64;13.13;15.59;15.89;17.27;20.84;20.59;17.66;18.54;18.25;18.2;19.75;20.87;17.1;19.28;17.67;19.28;16.91;16.77;18.25;19.6;18.36;19.74;22.78;19.76;26.28;29.9;17.1;23.46;20.99;19.03;20.62;26.03;34.91;26.73;40.39;34.24;44.06;59.96;18.24;17.94;19.27;18.55;14.77;18.65;14.32;19.55;21.82;18.35;19.58;19.27;16.2;24.72;19.54;26.92;13.8;13.95;12.46;13.95;15.45;16.03;16.99;19.54;21.33;16.86;12.64;12.3;16.23;17.58;11.54;14.29;17.07;19.31;13.42;13.07;14.37;13.65;12.99;13.73;13.12;15.62;15.89;16.15;16.26;15.1;15.1;18.47;13.96;13.49;12.99;14.93;13.86;13.68;15.7;16.47;18.73;17.42;18.69;13.27;13.22;15.97;15.05;12.24;16.01;15.56;14.41;16.43;16.55;13.7;17.05;18.05;19.22;23.78;16.64;19.01;16.66;15.08;18.12;20.92;19.97;23.34;25.54;27.36;28.69;34.22;16.5;16.02;20.6;18.75;15.98;19.56;20.8;15.71;21.43;17.65;18.89;14.22;15.37;16.42;19.97;15.99;15.01;15.54;14.18;13.77;14.03;15.65;13.21;11.39;15.41;15.16;14.15;15.7;12.8;15.57;16.57;18.91;13.84;12.75;14.88;14.07;17.44;17.21;20.31;21.75;19.15;15.66;24.48;20.91;19.03;19.52;20.17;24.75;21.79;18.57;20.23;20.15;22.56;21.07;22.7;22.26;24.69;18.36;19.6;17.43;21.07;19.98;19.74;18.57;17.87;18.25;15.74;18.48;19.84;14.66;13.31;13.14;17.97;17.71;13.15;18.32;12.19;14.97;15.78;15.15;13.73;17.26;15.1;16.53;15.43;17.29;14.92;16.08;18.5;18.41;14.65;17.55;17.99;21.86;32.81;45.27;28.84;43.19;29.3;53.16;31.61;30.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;7;5;10;7;7;7;7;8;7;13;4;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_B:HIS.9-.;7M8H_B:GLY.11-.;7M8H_B:SER.12-.;7M8H_B:TRP.13-.;7M8H_B:TYR.14-.;7M8H_B:PRO.45-.;7M8H_B:HIS.46-.;7M8H_B:ALA.47-.;7M8H_B:GLY.48-.;7M8H_B:TYR.49-.;7M8H_B:THR.50-.;7M8H_B:TYR.51-.;7M8H_B:CYS.52-.;7M8H_B:HIS.78-.;7M8H_B:HIS.128-.;7M8H_B:MET.132-.;7M8H_B:SER.185-.;7M8H_B:ASP.186-.;7M8H_B:PHE.187-.;7M8H_B:CYS.188-.;7M8H_B:HIS.189-.;7M8H_B:ARG.193-.;7M8H_B:PHE.194-.;7M8H_B:THR.239-.;7M8H_B:ILE.240-.;7M8H_B:SER.241-.;7M8H_B:GLY.242-.;7M8H_B:GLN.272-.;7M8H_B:SER.273-.;7M8H_B:SER.274-.;7M8H_B:SER.282-A;7M8H_B:SER.283-.;7M8H_B:VAL.284-.;7M8H_B:SER.285-.;7M8H_B:TYR.286-.;7M8H_U:EDO..-.;7M8H_X:EDO..-. 3.0 0.0 1.0 0.0 0.0 False False O . 2.0 20.0 20.0 20.0 False 31.57;27.57;33.1;39.2;37.62;26.19;35.61;34.45;22.94;31.42;31.95;31.05;26.64;26.75;40.49;27.56;35.43;29.31;20.44;28.58 31.56999969482422;27.56999969482422;33.099998474121094;39.20000076293945;37.619998931884766;26.190000534057617;35.6099967956543;34.45000076293945;22.940000534057617;31.420000076293945;31.94999885559082;31.049999237060547;26.64000129699707;26.75;40.4900016784668;27.559999465942383;35.43000030517578;29.309999465942383;20.440000534057617;28.579999923706055 26.110000610351562;24.789999961853027;26.75;28.649999618530273;27.56999969482422;22.914999961853027;26.110000610351562;20.790000915527344;19.755000114440918;22.889999389648438;20.23000144958496;18.889999389648438;18.200000762939453;20.989999771118164;22.940000534057617;19.309999465942383;18.030000686645508;17.549999237060547;16.924999237060547;18.31999969482422 False 20.0 20.0 0.0 0.4757082462310791 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_O 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__2__1.B__1.O_1.X 7m8h 2 artifact 25 15 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.O;1.X B;B 2;3 7m8h__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -27.410850000000003;31.563200000000002;41.615700000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 10 1.B_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_286_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_186_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.B_51_type:hydrophobic_contacts;1.B_46_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.X;1.YA B;B 3;7 1.B_12_11;1.B_51_50;1.B_46_45;1.B_241_240;1.B_189_188;1.B_186_185;1.B_48_47;1.B_286_285;1.B_13_12 1.B_12_11;1.B_13_12;1.B_46_45;1.B_47_46;1.B_48_47;1.B_49_48;1.B_51_50;1.B_78_77;1.B_128_127;1.B_186_185;1.B_189_188;1.B_194_193;1.B_241_240;1.B_273_272;1.B_283_282;1.B_284_283;1.B_286_285 15.0 2.18 18.0 1.86 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C2,CA2,CB2,SG2'] ['439', '439', '116'] ['60.65', '60.26', '75.76'] ['29.69', '29.70', '36.70'] ['0.25', '0.80', '8.51'] ['2.51', '2.05', '0.86'] ['155.20', '-24.65', '156.70'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.20', '5.66', '-2.33', '5.73'] ['1.18', '1.46', '1.18', '1.46'] ['O12,C1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['639', '471', '366', '1637', '34'] ['113.38', '115.83', '116.54', '122.99', '114.19'] ['3.41', '1.73', '2.02', '2.15', '1.12'] ['0.04', '0.12', '1.49', '0.00', '2.75'] ['2.25', '2.45', '3.37', '-2.34', '-5.21'] ['121.05', '120.08', '123.34', '117.96', '108.34'] ['HN12'] ['1.75'] ['0.52'] ['21'] Fail GSH -451278 267 7M8H__KA__GSH 0.786 0.165 50.84 1.0 20.0 1.0 C 511.0 KA 2.0 . True 0.08;0.09;0.142;0.085;0.093;0.083;0.086;0.074;0.073;0.082;0.098;0.11;0.093;0.081;0.091;0.09;0.089;0.084;0.089;0.077;0.087;0.115;0.084;0.092;0.091;0.076;0.07;0.088;0.081;0.084;0.078;0.093;0.101;0.079;0.083;0.283;0.21;0.227 -0.299;0.01;0.881;-0.033;0.117;-0.213;-0.187;-0.347;-0.322;-0.182;0.135;0.577;0.36;-0.28;-0.093;-0.127;-0.138;-0.361;-0.036;-0.108;-0.168;-0.013;-0.176;0.004;-0.166;-0.388;-0.381;-0.43;-0.292;-0.235;-0.35;-0.062;0.183;-0.331;-0.154;nan;nan;nan 0.966;0.943;0.911;0.952;0.955;0.961;0.944;0.958;0.971;0.967;0.955;0.948;0.979;0.948;0.951;0.974;0.975;0.958;0.952;0.982;0.946;0.928;0.954;0.954;0.939;0.964;0.97;0.951;0.965;0.954;0.962;0.951;0.923;0.977;0.953;0.864;0.806;0.794 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_C:HIS.9-.;7M8H_C:GLY.11-.;7M8H_C:SER.12-.;7M8H_C:TRP.13-.;7M8H_C:TYR.14-.;7M8H_C:PRO.45-.;7M8H_C:HIS.46-.;7M8H_C:ALA.47-.;7M8H_C:GLY.48-.;7M8H_C:TYR.49-.;7M8H_C:THR.50-.;7M8H_C:TYR.51-.;7M8H_C:CYS.52-.;7M8H_C:HIS.78-.;7M8H_C:HIS.128-.;7M8H_C:MET.132-.;7M8H_C:SER.185-.;7M8H_C:ASP.186-.;7M8H_C:PHE.187-.;7M8H_C:CYS.188-.;7M8H_C:HIS.189-.;7M8H_C:ARG.193-.;7M8H_C:PHE.194-.;7M8H_C:THR.239-.;7M8H_C:ILE.240-.;7M8H_C:SER.241-.;7M8H_C:GLY.242-.;7M8H_C:GLN.272-.;7M8H_C:SER.273-.;7M8H_C:SER.274-.;7M8H_C:SER.282-.;7M8H_C:SER.283-.;7M8H_C:VAL.284-.;7M8H_C:SER.285-.;7M8H_C:TYR.286-.;7M8H_BA:EDO..-.;7M8H_CA:EDO..-.;7M8H_LA:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False KA . 2.0 20.0 20.0 0.0 False 52.76;48.56;50.56;57.38;52.01;48.3;49.05;48.83;47.95;49.77;49.77;49.25;49.02;50.98;64.12;49.41;49.79;49.5;49.19;50.55 52.76000213623047;48.560001373291016;50.560001373291016;57.380001068115234;52.0099983215332;48.29999923706055;49.04999923706055;48.82999801635742;47.95000076293945;49.77000045776367;49.77000045776367;49.25;49.02000045776367;50.980003356933594;64.1199951171875;49.40999984741211;49.790000915527344;49.5;49.189998626708984;50.54999923706055 25.649999618530273;23.149999618530273;28.6200008392334;27.1899995803833;27.329999923706055;22.079999923706055;24.829999923706055;20.220001220703125;18.449999809265137;22.22000026702881;19.510000228881836;18.59500026702881;17.545000076293945;20.75;23.280000686645508;19.170000076293945;18.309999465942383;18.14000129699707;17.18000030517578;19.09500026702881 False 20.0 20.0 0.0 0.4778320789337158 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_KA 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__3__1.C__1.CA_1.KA 7m8h 3 artifact 26 13 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.CA;1.KA C;C 3;2 7m8h__3__1.KA 1 KA GSH SMALLMOLECULE cofactor 11 31.50215;11.627500000000001;63.73865000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 10 1.C_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_286_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_186_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_13_type:hydrophobic_contacts;1.C_46_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.C_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.ZA;1.CA C;C 7;3 1.C_12_11;1.C_46_45;1.C_241_240;1.C_189_188;1.C_186_185;1.C_48_47;1.C_286_285;1.C_13_12 1.C_12_11;1.C_13_12;1.C_46_45;1.C_47_46;1.C_48_47;1.C_49_48;1.C_51_50;1.C_78_77;1.C_128_127;1.C_186_185;1.C_187_186;1.C_189_188;1.C_194_193;1.C_241_240;1.C_273_272;1.C_284_283;1.C_286_285 15.0 2.19 18.0 1.79 23.0 ['O12,C1,CA1,CB1', 'C2,CA2,CB2,SG2'] ['439', '116'] ['52.30', '74.90'] ['29.31', '35.01'] ['0.23', '10.43'] ['3.64', '0.00'] ['-32.86', '154.78'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.14', '5.81', '-2.08', '5.61'] ['1.18', '1.46', '1.19', '1.45'] ['O12,C1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '366', '34', '303'] ['113.38', '116.54', '114.19', '112.74'] ['3.41', '2.02', '1.12', '3.47'] ['0.01', '0.02', '3.65', '0.06'] ['2.12', '2.30', '-6.01', '2.26'] ['120.62', '121.18', '107.44', '120.61'] ['HN12'] ['1.58'] ['0.46'] ['35'] Some GSH -451279 268 7M8H__MA__GSH__A 0.716 0.224 52.5 1.0 40.0 1.0 D 301.0 MA 2.0 . A True 0.08;0.08;0.1;0.098;0.088;0.094;0.078;0.077;0.089;0.085;0.084;0.13;0.095;0.085;0.1;0.076;0.078;0.08;0.097;0.078;0.067;0.124;0.081;0.079;0.09;0.096;0.087;0.07;0.092;0.085;0.098;0.098;0.083;0.092;0.282;0.295;0.183 -0.299;-0.186;0.073;0.356;-0.019;0.01;-0.336;-0.279;-0.01;-0.1;-0.17;1.119;0.418;-0.205;0.075;-0.427;-0.35;-0.428;0.188;-0.079;-0.541;0.136;-0.261;-0.278;-0.119;0.127;-0.447;-0.504;-0.081;-0.215;0.035;0.104;-0.254;0.089;nan;nan;nan 0.944;0.955;0.952;0.939;0.947;0.941;0.972;0.953;0.96;0.949;0.953;0.939;0.977;0.952;0.953;0.978;0.968;0.967;0.949;0.984;0.97;0.936;0.974;0.959;0.944;0.943;0.95;0.978;0.934;0.97;0.96;0.954;0.963;0.941;0.848;0.864;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.79 17.31;17.66;18.92;18.59;14.96;19.39;16.4;23.32;16.38;17.43;21.95;21.97;27.36;29.84;22.08;24.5;19.44;21.0;24.8;32.91;18.48;19.17;20.37;17.24;13.44;17.82;20.65;19.14;18.4;21.64;17.79;24.22;16.58;19.2;17.37;17.91;19.37;21.51;17.91;17.25;16.95;17.72;14.88;16.57;18.02;18.91;13.01;12.44;16.87;15.62;13.07;11.95;13.74;14.3;14.29;15.95;17.14;13.16;17.08;16.3;15.7;17.16;18.71;12.7;16.47;17.51;17.52;19.08;17.88;17.52;15.18;18.14;15.23;18.9;18.79;17.98;14.56;16.89;17.86;16.83;17.47;18.33;18.38;17.86;16.79;18.86;20.66;22.72;17.39;25.11;20.23;17.16;18.87;20.25;19.81;23.06;28.96;40.1;28.64;39.91;40.54;41.83;55.79;18.15;17.55;13.63;14.69;14.99;17.1;13.27;15.81;21.39;18.83;16.88;19.49;17.07;28.44;19.32;21.98;13.82;15.8;16.62;14.09;16.54;16.09;19.77;14.39;22.36;18.97;12.35;12.48;17.38;16.8;12.52;14.59;16.62;14.09;14.83;14.79;15.52;15.58;13.6;15.09;14.8;15.47;16.94;18.0;15.89;19.85;17.94;20.93;15.55;14.84;18.74;16.64;13.27;18.68;17.68;20.15;20.06;21.77;20.88;15.63;13.59;16.24;14.76;12.64;14.69;13.25;12.44;14.02;14.88;14.9;18.18;18.75;17.74;22.59;17.65;16.01;14.65;18.13;15.46;16.56;19.4;29.76;33.19;50.62;40.35;37.75;13.76;17.13;16.53;18.31;13.24;14.93;16.12;14.97;16.87;17.13;19.0;15.61;14.31;15.37;17.56;15.25;16.08;19.05;13.76;15.14;15.89;18.38;14.17;19.18;17.99;15.07;18.03;16.85;14.32;14.67;14.4;17.06;17.45;17.75;23.01;18.13;16.11;14.91;16.95;19.54;22.41;20.91;17.24;16.42;16.32;21.86;20.25;26.14;25.64;14.44;13.76;16.76;15.31;17.11;23.69;16.63;16.55;13.7;13.16;17.03;17.19;14.29;13.5;14.32;15.04;16.35;15.94;15.64;13.85;11.82;15.49;13.68;16.96;15.86;14.61;14.38;14.01;16.09;13.65;15.52;15.63;17.69;17.35;16.33;16.93;18.28;47.01;37.68;51.48;39.33;48.27;35.82;56.89;44.77;37.57;46.14;35.52;41.31;50.42;50.77;45.13;41.96;31.69;26.31;44.83;24.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;7;5;10;7;7;7;7;8;7;13;4;4;12 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;4;9;6;6;6;6;7;6;12;4;4;12 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;4;9;6;6;6;6;7;6;12;4;4;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_D:HIS.9-.;7M8H_D:GLY.11-.;7M8H_D:SER.12-.;7M8H_D:TRP.13-.;7M8H_D:TYR.14-.;7M8H_D:PRO.45-.;7M8H_D:HIS.46-.;7M8H_D:ALA.47-.;7M8H_D:GLY.48-.;7M8H_D:TYR.49-.;7M8H_D:THR.50-.;7M8H_D:TYR.51-.;7M8H_D:CYS.52-.;7M8H_D:HIS.78-.;7M8H_D:HIS.128-.;7M8H_D:MET.132-.;7M8H_D:SER.185-.;7M8H_D:ASP.186-.;7M8H_D:PHE.187-.;7M8H_D:CYS.188-.;7M8H_D:HIS.189-.;7M8H_D:ARG.193-.;7M8H_D:PHE.194-.;7M8H_D:THR.239-.;7M8H_D:SER.241-.;7M8H_D:GLY.242-.;7M8H_D:GLN.272-.;7M8H_D:SER.273-.;7M8H_D:SER.274-.;7M8H_D:SER.282-.;7M8H_D:SER.283-.;7M8H_D:VAL.284-.;7M8H_D:SER.285-.;7M8H_D:TYR.286-.;7M8H_PA:EDO..-.;7M8H_QA:EDO..-.;7M8H_RA:MES..-. 12.0 0.0 0.0 0.0 0.0 False False MA . 2.0 20.0 20.0 20.0 False 52.83;52.81;54.13;54.52;54.88;52.73;54.03;53.93;52.84;55.23;58.01;54.67;54.64;56.81;58.02;54.19;53.65;54.77;56.08;54.41 52.82999801635742;52.80999755859375;54.12999725341797;54.52000045776367;54.880001068115234;52.72999954223633;54.029998779296875;53.93000030517578;52.84000015258789;55.22999954223633;58.0099983215332;54.66999816894531;54.63999938964844;56.80999755859375;58.02000045776367;54.189998626708984;53.64999771118164;54.77000045776367;56.08000183105469;54.40999984741211 26.834999084472656;24.81999969482422;29.59000015258789;26.309999465942383;30.22499942779541;24.649999618530273;28.550000190734863;20.96500015258789;20.309999465942383;27.38499927520752;20.78499984741211;18.869998931884766;17.690000534057617;21.670000076293945;23.375;19.079999923706055;18.160000801086426;17.695000648498535;18.18000030517578;17.2549991607666 True 20.0 20.0 0.0 0.4868180751800537 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_MA 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__4__1.D__1.MA_1.RA 7m8h 4 artifact 29 11 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.MA;1.RA D;D 2;4 7m8h__4__1.MA 1 MA GSH SMALLMOLECULE cofactor 11 -29.873499999999996;12.43305;-14.4555 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 7 1.D_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.D_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_13_type:hydrophobic_contacts;1.D_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.AB;1.RA D;D 7;4 1.D_12_11;1.D_46_45;1.D_241_240;1.D_189_188;1.D_186_185;1.D_48_47;1.D_13_12 1.D_12_11;1.D_13_12;1.D_46_45;1.D_47_46;1.D_48_47;1.D_49_48;1.D_51_50;1.D_78_77;1.D_128_127;1.D_186_185;1.D_189_188;1.D_193_192;1.D_194_193;1.D_241_240;1.D_273_272;1.D_284_283;1.D_286_285 15.0 2.16 18.0 1.41 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1'] ['439', '439'] ['55.42', '56.41'] ['24.07', '23.19'] ['0.52', '0.74'] ['2.73', '2.73'] ['-42.51', '137.70'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.62', '-2.23', '5.73'] ['1.46', '1.19', '1.46'] ['CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['471', '366', '34'] ['115.83', '116.54', '114.19'] ['1.73', '2.02', '1.12'] ['0.36', '0.31', '0.87'] ['2.07', '2.49', '-3.53'] ['119.42', '121.57', '110.22'] ['SG2'] ['2.43'] ['0.50'] ['26'] Fail GSH -451280 269 7M8H__MA__GSH__B 0.716 0.224 52.5 1.0 40.0 1.0 D 301.0 MA 2.0 . B False 0.08;0.08;0.1;0.098;0.088;0.094;0.078;0.077;0.089;0.085;0.084;0.13;0.095;0.085;0.1;0.076;0.078;0.08;0.097;0.078;0.067;0.124;0.081;0.079;0.09;0.096;0.087;0.07;0.092;0.085;0.098;0.098;0.083;0.092;0.282;0.295;0.183 -0.299;-0.186;0.073;0.356;-0.019;0.01;-0.336;-0.279;-0.01;-0.1;-0.17;1.119;0.418;-0.205;0.075;-0.427;-0.35;-0.428;0.188;-0.079;-0.541;0.136;-0.261;-0.278;-0.119;0.127;-0.447;-0.504;-0.081;-0.215;0.035;0.104;-0.254;0.089;nan;nan;nan 0.944;0.955;0.952;0.939;0.947;0.941;0.972;0.953;0.96;0.949;0.953;0.939;0.977;0.952;0.953;0.978;0.968;0.967;0.949;0.984;0.97;0.936;0.974;0.959;0.944;0.943;0.95;0.978;0.934;0.97;0.96;0.954;0.963;0.941;0.848;0.864;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.79 17.31;17.66;18.92;18.59;14.96;19.39;16.4;23.32;16.38;17.43;21.95;21.97;27.36;29.84;22.08;24.5;19.44;21.0;24.8;32.91;18.48;19.17;20.37;17.24;13.44;17.82;20.65;19.14;18.4;21.64;17.79;24.22;16.58;19.2;17.37;17.91;19.37;21.51;17.91;17.25;16.95;17.72;14.88;16.57;18.02;18.91;13.01;12.44;16.87;15.62;13.07;11.95;13.74;14.3;14.29;15.95;17.14;13.16;17.08;16.3;15.7;17.16;18.71;12.7;16.47;17.51;17.52;19.08;17.88;17.52;15.18;18.14;15.23;18.9;18.79;17.98;14.56;16.89;17.86;16.83;17.47;18.33;18.38;17.86;16.79;18.86;20.66;22.72;17.39;25.11;20.23;17.16;18.87;20.25;19.81;23.06;28.96;40.1;28.64;39.91;40.54;41.83;55.79;18.15;17.55;13.63;14.69;14.99;17.1;13.27;15.81;21.39;18.83;16.88;19.49;17.07;28.44;19.32;21.98;13.82;15.8;16.62;14.09;16.54;16.09;19.77;14.39;22.36;18.97;12.35;12.48;17.38;16.8;12.52;14.59;16.62;14.09;14.83;14.79;15.52;15.58;13.6;15.09;14.8;15.47;16.94;18.0;15.89;19.85;17.94;20.93;15.55;14.84;18.74;16.64;13.27;18.68;17.68;20.15;20.06;21.77;20.88;15.63;13.59;16.24;14.76;12.64;14.69;13.25;12.44;14.02;14.88;14.9;18.18;18.75;17.74;22.59;17.65;16.01;14.65;18.13;15.46;16.56;19.4;29.76;33.19;50.62;40.35;37.75;13.76;17.13;16.53;18.31;13.24;14.93;16.12;14.97;16.87;17.13;19.0;15.61;14.31;15.37;17.56;15.25;16.08;19.05;13.76;15.14;15.89;18.38;14.17;19.18;17.99;15.07;18.03;16.85;14.32;14.67;14.4;17.06;17.45;17.75;23.01;18.13;16.11;14.91;16.95;19.54;22.41;20.91;17.24;16.42;16.32;21.86;20.25;26.14;25.64;14.44;13.76;16.76;15.31;17.11;23.69;16.63;16.55;13.7;13.16;17.03;17.19;14.29;13.5;14.32;15.04;16.35;15.94;15.64;13.85;11.82;15.49;13.68;16.96;15.86;14.61;14.38;14.01;16.09;13.65;15.52;15.63;17.69;17.35;16.33;16.93;18.28;47.01;37.68;51.48;39.33;48.27;35.82;56.89;44.77;37.57;46.14;35.52;41.31;50.42;50.77;45.13;41.96;31.69;26.31;44.83;24.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;7;5;10;7;7;7;7;8;7;13;4;4;12 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;4;9;6;6;6;6;7;6;12;4;4;12 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;4;9;6;6;6;6;7;6;12;4;4;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7M8H_D:HIS.9-.;7M8H_D:GLY.11-.;7M8H_D:SER.12-.;7M8H_D:TRP.13-.;7M8H_D:TYR.14-.;7M8H_D:PRO.45-.;7M8H_D:HIS.46-.;7M8H_D:ALA.47-.;7M8H_D:GLY.48-.;7M8H_D:TYR.49-.;7M8H_D:THR.50-.;7M8H_D:TYR.51-.;7M8H_D:CYS.52-.;7M8H_D:HIS.78-.;7M8H_D:HIS.128-.;7M8H_D:MET.132-.;7M8H_D:SER.185-.;7M8H_D:ASP.186-.;7M8H_D:PHE.187-.;7M8H_D:CYS.188-.;7M8H_D:HIS.189-.;7M8H_D:ARG.193-.;7M8H_D:PHE.194-.;7M8H_D:THR.239-.;7M8H_D:SER.241-.;7M8H_D:GLY.242-.;7M8H_D:GLN.272-.;7M8H_D:SER.273-.;7M8H_D:SER.274-.;7M8H_D:SER.282-.;7M8H_D:SER.283-.;7M8H_D:VAL.284-.;7M8H_D:SER.285-.;7M8H_D:TYR.286-.;7M8H_PA:EDO..-.;7M8H_QA:EDO..-.;7M8H_RA:MES..-. 12.0 0.0 0.0 0.0 0.0 False False MA . 2.0 20.0 20.0 20.0 False 46.39;47.97;49.45;48.97;47.01;48.89;50.74;52.96;45.31;51.15;58.53;52.68;49.08;51.76;35.21;52.4;50.84;52.03;51.69;47.12 52.82999801635742;52.80999755859375;54.12999725341797;54.52000045776367;54.880001068115234;52.72999954223633;54.029998779296875;53.93000030517578;52.84000015258789;55.22999954223633;58.0099983215332;54.66999816894531;54.63999938964844;56.80999755859375;58.02000045776367;54.189998626708984;53.64999771118164;54.77000045776367;56.08000183105469;54.40999984741211 26.834999084472656;24.81999969482422;29.59000015258789;26.309999465942383;30.22499942779541;24.649999618530273;28.550000190734863;20.96500015258789;20.309999465942383;27.38499927520752;20.78499984741211;18.869998931884766;17.690000534057617;21.670000076293945;23.375;19.079999923706055;18.160000801086426;17.695000648498535;18.18000030517578;17.2549991607666 False 20.0 20.0 0.0 0.4950041770935058 11.562180280685425 1.75 0.1872 0.154 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.8 1.11 11239.0 1.160376538529595 22.668043508658737 19.220001220703125 1.75 1.75 3.200 7M8H True 0.0332 False False 7M8H_GSH_MA 7m8h 2021-03-29 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 5.5 1.75 7m8h__4__1.D__1.MA_1.RA 7m8h 4 artifact 29 11 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.MA;1.RA D;D 2;4 7m8h__4__1.MA 1 MA GSH SMALLMOLECULE cofactor 11 -29.873499999999996;12.43305;-14.4555 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 7 1.D_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.D_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_13_type:hydrophobic_contacts;1.D_241_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-2,UniProt__Q9Y316,UniProt__Q9Y316-3,UniProt__Q9Y316-1 1.AB;1.RA D;D 7;4 1.D_12_11;1.D_46_45;1.D_241_240;1.D_189_188;1.D_186_185;1.D_48_47;1.D_13_12 1.D_12_11;1.D_13_12;1.D_46_45;1.D_47_46;1.D_48_47;1.D_49_48;1.D_51_50;1.D_78_77;1.D_128_127;1.D_186_185;1.D_189_188;1.D_193_192;1.D_194_193;1.D_241_240;1.D_273_272;1.D_284_283;1.D_286_285 15.0 2.14 18.0 1.65 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C2,CA2,CB2,SG2'] ['439', '439', '116'] ['53.81', '54.89', '75.94'] ['23.80', '22.92', '37.05'] ['0.81', '0.02', '8.12'] ['2.51', '2.96', '1.72'] ['-44.34', '135.95', '157.10'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.54', '-2.15', '5.68'] ['1.45', '1.19', '1.46'] ['CA2,C2,N3', 'CA2,CB2,SG2'] ['366', '34'] ['116.54', '114.19'] ['2.02', '1.12'] ['0.28', '2.81'] ['2.48', '-5.26'] ['121.54', '108.28'] Fail GSH -464291 45 2VCW__F__GSH 0.926 0.127 31.18 1.0 20.0 1.0 B 1200.0 F 2.0 . True 0.089;0.126;0.094;0.113;0.081;0.091;0.12;0.143;0.112;0.081;0.145;0.098;0.115;0.085;0.2;0.139;0.18;0.159;0.117;0.105;0.118;0.174;0.122;0.097;0.116;0.091;0.094;0.089;0.124;0.112;0.125;0.088;0.092;0.123;0.138;0.206;0.115;0.139 -0.265;0.113;-0.225;-0.094;-0.604;-0.273;0.346;0.679;-0.303;-0.377;0.207;-0.081;0.068;-0.616;1.11;0.985;1.399;0.188;0.107;-0.002;0.284;0.406;0.228;-0.155;0.091;-0.328;-0.536;-0.36;0.264;0.204;0.297;-0.493;-0.306;0.584;0.733;0.872;0.278;nan 0.984;0.945;0.982;0.951;0.973;0.972;0.965;0.935;0.955;0.973;0.906;0.985;0.972;0.978;0.868;0.863;0.856;0.888;0.909;0.964;0.968;0.93;0.948;0.952;0.954;0.977;0.975;0.986;0.971;0.97;0.971;0.97;0.956;0.944;0.932;0.846;0.975;0.881 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.22;10.89;10.52;11.18;10.99;10.2;12.18;11.4;10.72;12.83;18.58;22.03;21.91;10.67;10.82;10.47;9.77;11.13;12.24;12.19;11.71;12.78;12.46;10.26;12.79;16.24;16.92;17.8;12.2;13.25;13.27;12.89;13.92;16.16;17.24;17.43;15.97;15.24;15.89;15.64;14.67;13.8;11.93;13.0;12.63;12.53;11.88;10.76;16.54;17.61;17.72;17.42;18.28;19.63;22.11;22.28;21.99;23.21;22.04;18.53;19.5;16.48;14.87;20.3;23.02;27.65;31.47;14.5;13.23;12.88;12.24;13.32;13.58;12.19;12.73;15.81;14.45;13.09;12.62;11.95;12.08;12.03;11.47;11.57;11.49;11.91;11.68;13.97;17.81;21.22;23.76;20.2;25.91;11.15;10.86;10.56;10.12;11.24;10.2;10.42;10.77;10.17;10.39;11.05;10.3;11.37;10.46;11.23;11.53;12.4;11.43;11.44;13.01;11.67;34.05;35.91;36.65;37.47;36.15;38.34;40.63;41.66;42.03;37.86;37.38;37.56;37.64;36.75;36.25;36.31;35.19;35.87;35.6;35.03;35.65;35.72;35.47;37.36;37.24;36.75;37.29;37.35;37.6;37.5;29.59;29.44;29.33;28.97;29.09;30.26;31.28;34.15;35.71;26.37;26.16;26.19;26.61;26.12;25.4;25.44;24.04;22.96;21.92;21.45;21.37;22.12;20.75;20.5;19.64;21.16;18.4;19.17;21.0;20.58;20.19;20.79;19.46;19.5;18.39;16.96;20.3;23.15;28.54;30.9;31.98;17.32;16.95;16.54;15.7;17.09;17.33;17.32;17.84;16.33;16.15;16.17;15.73;16.13;16.5;16.06;16.34;16.85;17.39;17.09;16.84;18.02;16.15;18.51;17.42;15.57;14.23;13.72;16.15;16.89;17.92;16.57;18.17;17.4;12.8;11.97;11.77;11.87;12.0;11.85;12.93;12.67;11.99;10.96;10.47;9.76;9.37;10.37;11.55;9.08;9.11;9.54;10.37;10.01;9.85;13.52;12.15;8.73;9.39;9.4;9.57;8.34;9.88;9.99;10.42;10.36;10.04;11.12;9.42;13.59;11.66;12.9;12.36;12.8;12.55;16.45;19.49;17.78;15.15;16.96;17.55;17.9;16.92;19.16;21.21;22.52;23.55;23.05;21.91;22.51;22.89;22.21;22.25;23.07;22.19;22.31;22.41;22.59;25.43;27.35;28.88;29.42;27.7;33.86;34.91;35.14;35.05;35.42;36.97;39.23;41.11;41.04;11.29;12.15;11.93;12.33;12.55;13.19;15.86;13.93;16.23;14.48;15.12;15.48;36.92;34.82;36.39;33.12;31.84;31.16;30.81;31.81;31.39;30.92;30.79;30.96;31.68;30.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;10;13;14 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;9;12;14 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;9;12;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCW_A:ALA.90-.;2VCW_A:ASP.93-.;2VCW_A:THR.94-.;2VCW_A:ASP.96-.;2VCW_A:ASP.97-.;2VCW_B:TYR.8-.;2VCW_B:PHE.9-.;2VCW_B:MET.11-.;2VCW_B:ARG.12-.;2VCW_B:GLY.13-.;2VCW_B:ARG.14-.;2VCW_B:ALA.15-.;2VCW_B:ILE.17-.;2VCW_B:ILE.18-.;2VCW_B:GLN.36-.;2VCW_B:TRP.39-.;2VCW_B:PRO.40-.;2VCW_B:LYS.43-.;2VCW_B:LEU.46-.;2VCW_B:PHE.48-.;2VCW_B:GLY.49-.;2VCW_B:LYS.50-.;2VCW_B:ILE.51-.;2VCW_B:PRO.52-.;2VCW_B:ILE.53-.;2VCW_B:HIS.62-.;2VCW_B:GLN.63-.;2VCW_B:SER.64-.;2VCW_B:LEU.65-.;2VCW_B:ALA.66-.;2VCW_B:ILE.67-.;2VCW_B:ASP.96-.;2VCW_B:SER.100-.;2VCW_B:TRP.104-.;2VCW_B:ALA.105-.;2VCW_B:LYS.107-.;2VCW_B:TYR.152-.;2VCW_G:ZZA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 25.76;25.5;23.31;20.02;23.02;27.24;30.45;31.92;32.05;32.36;33.24;33.5;31.23;34.6;33.98;35.16;36.41;37.65;38.0;38.15 25.760000228881836;25.5;23.309999465942383;20.020000457763672;23.020000457763672;27.240001678466797;30.44999885559082;31.920000076293945;32.04999923706055;32.36000061035156;33.2400016784668;33.5;31.23000144958496;34.599998474121094;33.980003356933594;35.15999984741211;36.40999984741211;37.64999771118164;38.0;38.14999771118164 15.699999809265137;16.389999389648438;16.149999618530273;16.15499973297119;15.699999809265137;16.94999885559082;17.31999969482422;19.5;21.565000534057617;20.195000648498535;22.954999923706055;23.21000099182129;22.015000343322754;22.280000686645508;21.90999984741211;28.815000534057617;31.23000144958496;31.255001068115234;33.3700008392334;30.260000228881836 False 20.0 20.0 0.0 0.2899985313415527 1.1891200542449951 1.95 0.249 0.205 1.42 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 5.22 6619.0 0.9655939273921312 25.00120224239569 22.349998474121094 1.95 1.95 2.30 2VCW True 0.044 False True 2VCW_GSH_F 2vcw 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcw__1__1.A_1.B__1.F_1.G 2vcw 1 holo 34 15 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G B;B 2;3 2vcw__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 3.9895000000000005;19.652099999999997;8.438799999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 10 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.G B;B 4;3 1.B_43_41;1.B_63_61;1.B_64_62;1.B_50_48;1.B_65_63;1.B_14_12;1.B_51_49;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_13_11;1.B_14_12;1.B_36_34;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98 15.0 3.01 18.0 1.24 23.0 ['N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['117', '1178', '1624'] ['21.37', '18.22', '19.13'] ['18.50', '8.45', '7.09'] ['0.42', '0.43', '1.17'] ['4.27', '4.84', '2.89'] ['-46.08', '155.82', '-24.67'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.81', '8.77'] ['1.41', '1.40'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '34', '303'] ['124.09', '114.19', '112.74'] ['2.27', '1.12', '3.47'] ['0.00', '0.14', '0.26'] ['-2.09', '-2.88', '2.17'] ['119.34', '110.95', '120.29'] Pass GSH -464293 47 2VCW__E__GSH 0.913 0.148 24.43 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.112;0.122;0.119;0.114;0.122;0.106;0.117;0.102;0.219;0.137;0.14;0.157;0.126;0.129;0.11;0.142;0.098;0.103;0.121;0.101;0.099;0.122;0.115;0.094;0.098;0.113;0.115;0.113;0.086;0.106;0.103;0.088;0.085 0.209;0.392;0.204;0.213;-0.149;0.081;0.114;-0.228;1.405;0.935;0.65;0.159;0.309;0.555;0.141;-0.06;-0.32;-0.043;0.205;-0.153;-0.458;0.231;0.063;-0.163;-0.32;-0.094;0.383;0.232;-0.326;-0.206;-0.049;-0.493;-0.541 0.956;0.931;0.885;0.964;0.952;0.99;0.965;0.981;0.79;0.835;0.855;0.864;0.885;0.946;0.955;0.934;0.972;0.966;0.961;0.972;0.988;0.98;0.981;0.986;0.981;0.951;0.961;0.96;0.989;0.957;0.972;0.97;0.985 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.46;19.13;19.44;19.6;18.35;18.11;18.37;18.68;17.73;17.78;17.17;16.43;20.64;22.1;22.41;22.52;22.05;23.68;24.58;24.75;25.39;26.23;25.05;23.74;24.5;22.07;21.37;24.4;25.94;30.75;26.57;17.36;17.13;17.18;16.32;16.26;15.8;15.28;15.84;16.05;17.28;20.14;21.04;21.88;22.17;20.82;14.63;13.76;13.21;12.5;14.94;11.37;11.05;10.85;10.77;10.87;11.49;8.44;9.32;11.38;11.43;12.25;12.53;11.72;12.76;12.25;10.99;37.77;38.28;38.28;38.52;38.45;40.06;42.25;42.49;43.25;35.73;34.96;34.82;34.64;34.63;34.57;34.3;33.98;33.92;34.11;34.36;33.43;34.1;33.97;34.39;34.0;33.3;33.74;33.65;34.39;34.57;28.8;28.77;28.58;28.29;28.6;27.83;29.1;29.07;28.39;27.45;26.63;26.03;25.43;26.41;26.2;24.76;26.29;22.01;20.22;19.71;19.02;20.09;19.08;18.28;17.81;19.73;17.05;19.27;19.4;19.41;19.59;19.12;19.02;19.13;18.1;18.07;19.71;22.11;26.1;28.04;27.75;17.95;17.67;17.31;17.28;17.46;18.61;17.93;18.32;16.96;17.12;17.46;17.48;17.09;16.65;16.92;17.9;17.83;18.51;18.09;18.15;18.98;16.85;18.38;15.94;14.73;14.01;13.85;14.43;15.17;15.15;16.3;14.28;14.67;13.32;13.36;12.74;12.83;12.82;14.06;12.67;12.98;14.71;12.76;12.85;12.04;11.91;12.79;13.99;12.12;12.01;11.94;11.81;11.97;13.04;15.42;14.71;12.21;12.12;11.79;12.28;12.66;11.74;12.15;13.06;12.36;12.47;12.74;11.98;12.67;11.71;12.78;12.46;10.26;12.79;16.24;16.92;17.8;17.56;18.51;18.55;19.19;18.67;17.99;18.29;18.61;17.3;17.51;19.22;19.55;18.99;17.89;10.84;10.62;10.87;10.79;11.21;12.45;12.54;12.46;15.4;14.42;13.12;13.24;11.59;11.66;11.26;10.65;12.18;8.52;9.27;8.55;8.17;9.6;14.02;13.94;17.03;9.24;9.26;9.77;10.56;10.05;11.32;10.89;11.66;12.9;12.36;12.8;12.55;16.45;19.49;17.78;12.63;13.19;12.97;12.69;13.26;16.32;17.47;16.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;15;13;6;9;8;9;9 12;11;8;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;14;12;5;8;7;8;8 12;11;8;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;14;12;5;8;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCW_A:TYR.8-.;2VCW_A:PHE.9-.;2VCW_A:MET.11-.;2VCW_A:GLY.13-.;2VCW_A:ARG.14-.;2VCW_A:ALA.15-.;2VCW_A:ILE.17-.;2VCW_A:ILE.18-.;2VCW_A:GLN.36-.;2VCW_A:TRP.39-.;2VCW_A:PRO.40-.;2VCW_A:LYS.43-.;2VCW_A:LEU.46-.;2VCW_A:PHE.48-.;2VCW_A:GLY.49-.;2VCW_A:LYS.50-.;2VCW_A:ILE.51-.;2VCW_A:PRO.52-.;2VCW_A:ILE.53-.;2VCW_A:HIS.62-.;2VCW_A:GLN.63-.;2VCW_A:SER.64-.;2VCW_A:LEU.65-.;2VCW_A:ALA.66-.;2VCW_A:ILE.67-.;2VCW_A:ASP.96-.;2VCW_A:TRP.104-.;2VCW_A:TYR.152-.;2VCW_B:ALA.90-.;2VCW_B:ASP.93-.;2VCW_B:THR.94-.;2VCW_B:ASP.96-.;2VCW_B:ASP.97-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.56;17.18;15.44;13.88;15.5;18.56;19.51;23.3;23.72;23.4;26.18;27.19;25.34;26.74;29.47;29.8;32.91;34.55;33.8;35.64 16.559999465942383;17.18000030517578;15.4399995803833;13.880000114440918;15.5;18.559999465942383;19.510000228881836;23.299999237060547;23.720001220703125;23.399999618530273;26.18000030517578;27.190000534057617;25.34000015258789;26.740001678466797;29.469999313354492;29.799999237060547;32.90999984741211;34.54999923706055;33.79999923706055;35.63999938964844 15.329999923706055;16.030000686645508;16.240001678466797;16.15499973297119;15.84000015258789;17.105000495910645;17.47499942779541;18.06999969482422;19.1200008392334;18.464999198913574;19.510000228881836;23.299999237060547;21.125000953674316;19.130001068115234;18.35999870300293;24.664999961853027;26.140000343322754;26.140000343322754;28.040000915527344;26.100000381469727 False 20.0 20.0 0.0 0.2266912460327148 1.1891200542449951 1.95 0.249 0.205 1.42 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 5.22 6619.0 0.9655939273921312 25.00120224239569 22.349998474121094 1.95 1.95 2.30 2VCW True 0.044 False True 2VCW_GSH_E 2vcw 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcw__1__1.A_1.B__1.E 2vcw 1 artifact 16 13 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E A 2 2vcw__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -12.095249999999998;26.788400000000003;-5.0033 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 16 13 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I;1.J A;B 4;4 1.A_51_49;1.A_63_61;1.A_65_63;1.A_50_48;1.A_64_62;1.A_43_41;1.A_96_94;1.A_14_12;1.B_97_95 1.A_8_6;1.A_9_7;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 3.05 18.0 0.92 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['19.98', '19.08', '139.68', '140.69'] ['8.31', '7.10', '60.41', '59.97'] ['0.85', '1.22', '0.16', '0.32'] ['3.14', '2.89', '4.91', '4.56'] ['154.03', '-24.61', '179.56', '0.13'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.14', '8.60'] ['1.41', '1.40'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.06'] ['-2.20'] ['108.13'] Pass GSH -464294 48 2VCW__H__GSH 0.891 0.213 38.34 1.0 20.0 1.0 D 1200.0 H 2.0 . True 0.075;0.131;0.087;0.111;0.128;0.137;0.149;0.103;0.118;0.115;0.101;0.111;0.125;0.101;0.115;0.081;0.12;0.208;0.205;0.329;0.126;0.147;0.14;0.121;0.119;0.12;0.116;0.122;0.096;0.095;0.11;0.096;0.087;0.089;0.1;0.256;0.192;0.103 -0.55;0.193;-0.362;-0.126;0.145;0.74;1.425;0.002;0.299;0.125;-0.474;0.159;-0.102;-0.02;0.068;-0.708;0.183;1.234;2.639;4.189;-0.293;0.779;0.81;0.338;-0.394;0.183;0.2;0.228;-0.24;-0.52;0.016;-0.362;-0.305;-0.525;-0.301;2.917;1.486;0.002 0.957;0.934;0.966;0.93;0.938;0.917;0.805;0.972;0.939;0.958;0.965;0.973;0.939;0.98;0.964;0.978;0.959;0.786;0.784;0.738;0.898;0.903;0.894;0.933;0.943;0.962;0.941;0.922;0.959;0.973;0.955;0.968;0.961;0.974;0.951;0.499;0.821;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.92;19.65;19.71;19.96;19.29;19.71;20.51;20.29;20.46;20.65;22.91;26.27;25.35;20.6;20.72;21.19;20.11;20.95;21.36;20.97;23.07;24.38;24.82;24.74;24.32;26.98;28.88;30.12;25.65;26.9;27.51;28.0;26.74;27.7;28.51;29.74;28.11;29.39;30.08;30.26;28.98;29.02;29.63;29.1;29.39;29.11;29.37;38.94;40.54;40.88;40.82;40.6;43.58;18.35;18.29;18.59;18.71;18.12;18.19;17.75;18.63;17.35;17.95;18.02;18.32;19.46;20.22;19.71;20.18;21.21;22.34;24.54;24.3;25.41;24.94;25.05;18.86;20.04;17.8;17.09;20.57;23.33;26.64;27.93;15.73;14.54;14.56;14.16;14.32;14.5;14.25;14.41;15.63;14.37;14.52;13.48;13.87;14.36;13.49;14.36;15.06;14.86;15.49;15.69;17.8;23.21;26.11;25.93;26.25;24.49;13.66;13.37;12.87;12.41;13.38;12.35;12.68;12.26;11.94;12.04;13.36;11.2;10.67;13.12;13.95;14.12;14.22;14.28;14.3;14.82;15.76;25.91;28.08;29.72;29.75;27.54;27.68;27.02;27.59;37.11;38.91;39.81;39.79;39.07;40.95;43.3;44.66;44.45;45.57;46.17;46.79;46.82;45.6;45.2;45.11;44.61;44.76;44.49;44.49;44.4;44.77;44.73;47.48;47.77;47.96;48.19;47.88;47.6;47.55;47.28;47.1;47.1;47.17;46.96;46.68;47.16;47.47;47.49;44.7;44.22;43.52;43.32;44.33;44.88;45.14;45.65;38.87;37.06;35.91;35.89;37.23;35.81;35.14;34.88;35.82;35.13;35.91;34.43;32.92;31.82;31.72;30.32;28.6;27.06;26.67;28.76;30.11;32.48;33.69;36.72;25.0;23.53;22.1;21.37;23.8;24.38;24.06;24.28;20.95;20.65;20.35;19.25;20.54;20.71;20.7;20.69;20.76;20.64;20.37;20.56;21.46;20.63;21.94;22.38;20.9;20.26;19.32;21.17;21.99;23.58;22.11;22.63;23.0;18.53;18.06;17.08;16.55;18.36;18.3;20.58;22.74;19.58;16.57;15.86;15.8;15.48;16.2;17.64;15.19;15.44;15.44;15.73;15.84;15.21;17.52;15.15;15.29;16.35;16.04;16.11;15.73;16.06;16.04;16.12;16.13;16.18;16.53;17.13;16.76;23.38;25.82;27.72;27.71;24.96;25.29;24.12;22.93;39.74;41.05;41.37;41.31;40.43;41.3;43.74;41.71;41.95;42.43;42.56;42.83;42.36;43.03;12.64;12.98;12.73;11.89;14.38;15.92;17.97;17.53;18.19;18.05;17.55;18.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;7;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;9;7;13 5;8;7;8;8;11;6;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;6;12 5;8;7;8;8;11;6;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;6;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCW_C:ALA.90-.;2VCW_C:ASP.93-.;2VCW_C:THR.94-.;2VCW_C:ASP.96-.;2VCW_C:ASP.97-.;2VCW_C:PHE.98-.;2VCW_C:CYS.101-.;2VCW_D:TYR.8-.;2VCW_D:PHE.9-.;2VCW_D:MET.11-.;2VCW_D:ARG.12-.;2VCW_D:GLY.13-.;2VCW_D:ARG.14-.;2VCW_D:ALA.15-.;2VCW_D:ILE.17-.;2VCW_D:ILE.18-.;2VCW_D:ILE.34-.;2VCW_D:GLN.36-.;2VCW_D:TRP.39-.;2VCW_D:PRO.40-.;2VCW_D:LYS.43-.;2VCW_D:LEU.46-.;2VCW_D:PHE.48-.;2VCW_D:GLY.49-.;2VCW_D:LYS.50-.;2VCW_D:ILE.51-.;2VCW_D:PRO.52-.;2VCW_D:ILE.53-.;2VCW_D:HIS.62-.;2VCW_D:GLN.63-.;2VCW_D:SER.64-.;2VCW_D:LEU.65-.;2VCW_D:ALA.66-.;2VCW_D:ILE.67-.;2VCW_D:ASP.96-.;2VCW_D:MET.99-.;2VCW_D:SER.100-.;2VCW_D:TYR.152-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 29.21;29.77;27.63;24.51;27.67;31.98;34.68;37.21;37.67;38.55;40.99;42.57;41.31;41.62;43.24;45.04;46.76;48.44;49.2;48.79 29.21000099182129;29.770000457763672;27.630001068115234;24.510000228881836;27.670000076293945;31.979999542236328;34.68000030517578;37.209999084472656;37.66999816894531;38.54999923706055;40.9900016784668;42.56999969482422;41.30999755859375;41.619998931884766;43.2400016784668;45.040000915527344;46.76000213623047;48.44000244140625;49.20000076293945;48.790000915527344 22.100000381469727;21.369998931884766;20.71000099182129;20.735000610351562;20.349998474121094;23.21000099182129;24.059999465942383;26.110000610351562;28.55500030517578;26.110000610351562;26.864999771118164;30.21500015258789;30.31999969482422;24.940000534057617;23.530000686645508;32.92000198364258;38.54999923706055;40.9900016784668;42.56999969482422;36.96500015258789 False 20.0 20.0 0.0 0.2845518589019775 1.1891200542449951 1.95 0.249 0.205 1.42 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 5.22 6619.0 0.9655939273921312 25.00120224239569 22.349998474121094 1.95 1.95 2.30 2VCW True 0.044 False False 2VCW_GSH_H 2vcw 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcw__2__1.C_1.D__1.H 2vcw 2 artifact 18 12 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.H D 2 2vcw__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 30.8893;70.223;-28.702949999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrophobic_contacts;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L D 4 1.D_43_41;1.D_63_61;1.D_64_62;1.D_50_48;1.D_65_63;1.D_14_12;1.D_51_49;1.C_97_95 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_13_11;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94;1.D_100_98 15.0 3.06 18.0 1.24 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.07'] ['39.28'] ['5.59'] ['3.45'] ['159.62'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.92', '8.89'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.01', '0.01', '0.14', '0.04'] ['2.03', '-2.60', '-2.64', '2.23'] ['120.29', '118.20', '111.23', '120.50'] Fail GSH -464295 49 2VCX__G__GSH 0.972 0.098 17.83 1.0 20.0 1.0 B 1200.0 G 3.0 . True 0.107;0.093;0.108;0.126;0.092;0.114;0.111;0.108;0.127;0.137;0.138;0.187;0.109;0.179;0.152;0.187;0.117;0.09;0.127;0.108;0.134;0.079;0.107;0.121;0.122;0.102;0.119;0.105;0.107;0.196;0.107;0.137;0.14;0.105;0.112;0.175;0.172;0.136;0.114 -0.169;-0.601;-0.213;-0.099;-0.616;-0.13;-0.142;-0.254;0.083;-0.154;0.383;0.585;-0.132;1.043;0.49;0.651;0.064;-0.494;-0.478;-0.413;0.283;-0.612;-0.752;-0.145;0.067;-0.535;-0.085;-0.565;-0.258;1.361;-0.169;0.182;0.114;-0.292;-0.05;1.095;1.148;nan;nan 0.975;0.982;0.984;0.972;0.979;0.968;0.956;0.963;0.964;0.963;0.979;0.93;0.979;0.963;0.966;0.879;0.956;0.955;0.93;0.945;0.934;0.976;0.962;0.943;0.952;0.969;0.959;0.979;0.979;0.976;0.969;0.961;0.968;0.97;0.943;0.906;0.967;0.972;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.88;11.2;11.07;12.01;10.82;11.38;11.48;11.3;10.79;10.95;11.15;9.01;10.61;12.19;12.18;12.77;11.96;12.96;12.32;11.98;13.07;13.09;13.29;12.87;12.76;14.41;14.18;14.18;13.39;13.7;14.55;14.44;13.77;12.21;11.6;9.31;15.12;15.71;15.89;15.42;15.46;16.92;17.6;18.47;18.38;16.49;15.9;16.73;16.61;17.1;16.62;16.29;16.34;15.22;14.95;14.51;15.89;13.36;15.19;17.12;17.96;17.85;17.81;18.02;19.44;19.89;18.25;19.45;19.65;20.41;18.6;18.26;16.49;16.12;18.25;20.09;21.3;21.48;15.49;14.68;14.6;13.97;14.02;14.53;14.05;10.1;10.92;12.05;9.33;14.19;13.71;13.45;13.53;12.82;12.86;12.97;12.09;12.94;13.77;16.14;21.44;24.63;23.16;28.53;12.78;12.92;12.52;12.64;13.14;12.45;11.89;12.62;13.11;11.05;10.36;9.44;8.88;12.81;12.89;13.54;13.37;13.31;12.89;13.11;12.19;31.45;32.8;32.7;32.84;33.35;36.47;39.25;41.62;41.48;27.41;26.33;26.4;26.06;24.51;23.79;20.96;21.31;21.13;21.41;20.85;22.12;21.9;21.89;26.58;26.77;26.79;26.88;27.27;26.79;26.43;20.58;20.47;20.63;20.31;20.78;20.22;18.48;20.55;22.13;18.76;18.57;18.26;18.62;18.91;19.54;19.74;18.43;15.72;16.21;15.91;16.35;15.74;16.51;17.61;15.1;16.49;14.02;14.76;15.92;15.31;15.13;15.17;15.0;15.7;14.93;13.8;15.86;18.76;24.07;26.16;27.23;14.48;14.08;13.62;13.14;14.36;14.34;14.05;14.76;13.04;12.92;13.74;13.34;12.37;13.05;12.63;14.26;15.59;16.3;16.52;15.2;15.76;14.78;17.48;17.26;15.57;14.26;13.91;16.2;16.26;18.26;14.36;17.15;17.06;12.14;11.12;10.9;10.81;10.1;8.76;8.9;9.27;7.69;11.19;11.75;11.95;12.89;11.67;13.49;11.55;11.3;11.38;11.5;11.01;11.04;13.14;10.03;11.52;11.35;11.63;11.35;11.62;12.05;12.01;12.7;13.48;12.12;11.78;10.96;12.4;11.65;11.92;11.24;11.82;11.0;12.68;13.84;10.87;16.18;16.88;16.94;16.48;16.59;18.88;20.26;21.16;22.14;22.1;20.27;19.8;18.51;19.07;18.28;19.18;17.41;19.46;18.37;19.45;24.12;26.49;28.17;28.9;26.15;11.61;11.57;12.07;11.63;12.17;13.21;13.66;12.76;14.93;11.73;12.2;13.15;21.4;17.88;17.18;18.08;19.4;18.8;17.34;18.1;17.18;18.5;18.18;18.22;17.25;16.42;18.13;16.77;18.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;16 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;16 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCX_A:ALA.90-.;2VCX_A:ASP.93-.;2VCX_A:THR.94-.;2VCX_A:ASP.96-.;2VCX_A:ASP.97-.;2VCX_A:PHE.98-.;2VCX_B:TYR.8-.;2VCX_B:PHE.9-.;2VCX_B:MET.11-.;2VCX_B:ARG.12-.;2VCX_B:GLY.13-.;2VCX_B:ARG.14-.;2VCX_B:ALA.15-.;2VCX_B:ILE.17-.;2VCX_B:ILE.18-.;2VCX_B:GLN.36-.;2VCX_B:TRP.39-.;2VCX_B:PRO.40-.;2VCX_B:LYS.43-.;2VCX_B:LEU.46-.;2VCX_B:PHE.48-.;2VCX_B:GLY.49-.;2VCX_B:LYS.50-.;2VCX_B:ILE.51-.;2VCX_B:PRO.52-.;2VCX_B:ILE.53-.;2VCX_B:HIS.62-.;2VCX_B:GLN.63-.;2VCX_B:SER.64-.;2VCX_B:LEU.65-.;2VCX_B:ALA.66-.;2VCX_B:ILE.67-.;2VCX_B:ASP.96-.;2VCX_B:SER.100-.;2VCX_B:TRP.104-.;2VCX_B:ALA.105-.;2VCX_B:TYR.152-.;2VCX_E:MG..-.;2VCX_H:D26..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 11.97;15.69;14.92;15.46;15.4;16.55;17.46;18.56;16.97;17.2;18.46;17.94;19.64;17.51;17.45;20.11;20.0;22.14;24.15;19.02 11.969999313354492;15.690000534057617;14.920000076293945;15.460000038146973;15.399999618530273;16.549999237060547;17.459999084472656;18.559999465942383;16.969999313354492;17.200000762939453;18.459999084472656;17.940000534057617;19.64000129699707;17.510000228881836;17.44999885559082;20.110000610351562;20.0;22.14000129699707;24.149999618530273;19.020000457763672 13.039999961853027;13.489999771118164;13.140000343322754;13.140000343322754;12.920000076293945;13.769999504089355;14.350000381469727;15.180000305175781;15.860000610351562;15.78000020980835;17.44999885559082;17.510000228881836;16.484999656677246;17.34000015258789;17.200000762939453;18.545000076293945;19.44499969482422;19.440000534057617;20.309999465942383;18.545000076293945 False 20.0 20.0 0.0 0.2389888763427734 1.8700177669525144 2.1 0.248 0.196 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.97 5.75 6874.0 1.2660792487322452 24.39887117708288 22.785000801086422 2.1 2.1 1.80 2VCX True 0.0519999999999999 False False 2VCX_GSH_G 2vcx 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.1 2vcx__1__1.A_1.B__1.G_1.H 2vcx 1 holo 38 18 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.H B;B 3;4 2vcx__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 19.7419;4.086550000000001;18.2416 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 12 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_93_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N;1.O;1.H A;B;B 5;5;4 1.B_43_41;1.B_63_61;1.B_64_62;1.B_50_48;1.B_65_63;1.B_14_12;1.B_51_49;1.A_93_91;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_36_34;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_104_102 15.0 2.82 18.0 1.74 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3406', '3314', '285', '285'] ['94.79', '95.99', '139.56', '140.30'] ['52.70', '52.52', '60.41', '59.97'] ['0.02', '0.20', '0.04', '0.07'] ['4.14', '4.77', '4.91', '4.56'] ['-15.40', '165.80', '179.44', '-0.52'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.20', '8.21'] ['1.39', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '471', '34', '303'] ['113.38', '124.09', '115.83', '114.19', '112.74'] ['3.41', '2.27', '1.73', '1.12', '3.47'] ['0.06', '0.00', '0.37', '3.11', '0.03'] ['2.10', '-2.33', '2.04', '-5.53', '2.79'] ['120.53', '118.79', '119.37', '107.98', '122.42'] Fail GSH -464297 51 2VCX__J__GSH 0.925 0.13 27.25 1.0 20.0 1.0 C 1201.0 J 3.0 . True 0.111;0.116;0.136;0.114;0.154;0.207;0.18;0.172;0.204;0.191;0.136;0.25;0.219;0.294;0.177;0.147;0.146;0.108;0.129;0.13;0.119;0.113;0.12;0.15;0.171;0.209;0.168;0.139;0.163;0.102;0.181;0.38;0.146;0.156;0.177;0.187;0.158;0.099;0.091;0.05;0.133 -0.157;-0.036;0.324;-0.156;0.097;1.546;0.482;1.039;1.555;1.289;0.162;1.586;2.398;3.079;0.207;0.373;0.531;-0.123;-0.451;0.039;0.014;-0.309;-0.069;0.102;0.836;1.623;0.965;0.223;0.464;-0.344;1.529;4.905;0.598;0.742;0.677;1.248;0.388;-0.51;-0.605;nan;nan 0.956;0.954;0.95;0.947;0.962;0.968;0.91;0.969;0.96;0.971;0.915;0.782;0.809;0.791;0.868;0.869;0.877;0.926;0.908;0.941;0.963;0.954;0.963;0.964;0.978;0.964;0.983;0.973;0.965;0.962;0.894;0.715;0.978;0.97;0.968;0.974;0.972;0.966;0.96;0.975;0.916 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.11;22.32;22.11;21.4;21.65;22.56;21.23;22.02;22.01;23.13;23.46;21.43;19.82;19.07;19.55;17.09;17.98;18.36;18.42;23.11;23.96;24.1;23.99;24.33;24.94;27.52;24.86;27.25;25.94;27.27;23.47;23.56;21.54;20.71;24.09;26.48;27.31;28.72;19.18;17.7;17.57;16.93;17.53;16.06;17.1;15.03;17.75;17.39;16.41;17.06;16.78;16.67;16.98;16.2;17.15;17.13;17.83;16.95;17.09;18.16;21.91;24.14;22.12;26.1;16.74;16.68;16.18;16.27;16.49;15.88;15.14;15.28;14.96;14.97;14.52;12.67;10.98;15.8;16.6;16.7;15.46;16.93;17.26;16.26;17.52;33.16;35.03;37.03;37.01;34.57;34.31;34.32;34.4;45.39;47.09;47.56;47.95;47.16;48.03;48.29;49.86;50.36;51.16;51.4;52.01;52.23;50.53;49.69;48.93;48.83;48.16;48.78;48.91;48.49;48.95;48.74;52.52;52.73;52.92;53.11;52.81;52.81;52.74;51.68;51.3;51.06;50.95;51.38;50.9;51.09;50.76;49.75;47.2;45.82;44.73;44.67;45.7;45.78;44.32;46.26;38.72;36.74;35.73;34.96;36.72;35.45;35.35;34.65;35.0;34.33;35.86;34.22;33.04;32.13;31.81;30.87;29.45;28.44;28.59;29.55;29.96;29.62;30.97;32.55;27.07;25.8;24.8;23.95;26.14;27.3;25.9;25.94;23.81;23.53;23.64;23.04;23.53;22.97;23.44;23.8;24.15;24.94;24.65;24.04;23.01;23.51;24.81;24.88;22.74;21.4;20.78;22.87;23.47;24.84;22.74;24.96;24.08;19.58;17.85;17.38;17.12;16.91;16.5;17.25;17.97;19.36;16.6;16.3;16.45;17.02;16.88;16.92;15.5;15.45;15.45;15.84;14.96;14.51;11.36;11.54;15.66;15.77;16.03;15.61;15.7;16.54;16.63;17.1;17.59;16.7;15.93;17.31;16.33;15.96;17.24;18.35;18.72;16.92;17.81;19.71;15.59;24.96;26.6;27.43;27.3;26.37;26.89;36.63;37.56;38.32;38.73;36.9;36.73;36.01;36.32;36.09;36.33;35.95;36.7;35.98;36.24;39.47;40.54;41.25;41.7;40.7;14.52;14.27;13.86;12.98;14.86;16.19;16.54;16.24;16.88;15.24;16.23;16.96;20.01;19.63;19.62;19.69;18.82;18.32;18.74;18.54;19.02;18.27;20.34;20.76;22.78;18.35;18.56;18.64;18.07;19.18;19.11;19.22;18.76;18.91;18.69;18.56;18.11;20.4;20.78;21.45;18.9;18.95;19.31;19.16;18.48;19.04;18.02;19.62;19.43;19.85;19.75;20.04;19.66;20.53;21.79;18.88;22.54;18.47;21.04;20.4;34.68;33.78;32.9;35.09;32.44;32.26;32.32;31.43;31.69;31.69;31.47;31.12;35.47;34.51;32.74;35.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;16 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;16 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCX_C:THR.7-.;2VCX_C:TYR.8-.;2VCX_C:PHE.9-.;2VCX_C:MET.11-.;2VCX_C:ARG.12-.;2VCX_C:GLY.13-.;2VCX_C:ARG.14-.;2VCX_C:ALA.15-.;2VCX_C:ILE.17-.;2VCX_C:ILE.18-.;2VCX_C:ILE.34-.;2VCX_C:GLN.36-.;2VCX_C:TRP.39-.;2VCX_C:PRO.40-.;2VCX_C:LYS.43-.;2VCX_C:LEU.46-.;2VCX_C:PHE.48-.;2VCX_C:GLY.49-.;2VCX_C:LYS.50-.;2VCX_C:ILE.51-.;2VCX_C:PRO.52-.;2VCX_C:ILE.53-.;2VCX_C:HIS.62-.;2VCX_C:GLN.63-.;2VCX_C:SER.64-.;2VCX_C:LEU.65-.;2VCX_C:ALA.66-.;2VCX_C:ILE.67-.;2VCX_C:ASP.96-.;2VCX_C:SER.100-.;2VCX_C:TRP.104-.;2VCX_C:ALA.105-.;2VCX_C:TYR.152-.;2VCX_D:ALA.90-.;2VCX_D:ASP.93-.;2VCX_D:THR.94-.;2VCX_D:ASP.96-.;2VCX_D:ASP.97-.;2VCX_D:PHE.98-.;2VCX_I:MG..-.;2VCX_K:D26..-. 0.0 0.0 0.0 0.0 0.0 False False J . 3.0 20.0 20.0 0.0 False 18.23;20.24;19.97;19.85;21.33;19.84;22.5;23.55;22.23;24.99;29.14;30.53;30.34;29.83;32.36;35.04;35.27;36.42;37.32;36.12 18.23000144958496;20.240001678466797;19.969999313354492;19.849998474121094;21.329999923706055;19.84000015258789;22.5;23.549999237060547;22.23000144958496;24.989999771118164;29.14000129699707;30.530000686645508;30.34000015258789;29.829999923706055;32.36000061035156;35.040000915527344;35.27000045776367;36.42000198364258;37.31999969482422;36.119998931884766 19.339999198913574;19.909998893737793;19.700000762939453;19.655000686645508;19.0;20.700000762939453;22.91999912261963;24.799999237060547;26.43000030517578;25.940000534057617;27.28499984741211;29.14000129699707;27.520000457763672;27.260000228881836;25.84999942779541;31.375;32.244998931884766;32.54999923706055;35.040000915527344;32.12999725341797 False 20.0 20.0 0.0 0.2520761489868164 1.8700177669525144 2.1 0.248 0.196 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.97 5.75 6874.0 1.2660792487322452 24.39887117708288 22.785000801086422 2.1 2.1 1.80 2VCX True 0.0519999999999999 False False 2VCX_GSH_J 2vcx 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.1 2vcx__2__1.C_1.D__1.J_1.K 2vcx 2 holo 37 21 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.K C;C 3;4 2vcx__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 30.963099999999997;-8.5265;-24.412950000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 14 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_50_type:hydrophobic_contacts;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.P;1.K C;C 5;4 1.C_51_49;1.C_63_61;1.C_65_63;1.C_50_48;1.C_64_62;1.C_43_41;1.C_96_94;1.C_14_12;1.D_97_95 1.C_8_6;1.C_9_7;1.C_11_9;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.C_100_98;1.D_93_91;1.D_97_95 15.0 2.99 18.0 1.44 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.68', '8.58'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.11', '0.03', '1.32', '0.08'] ['2.23', '-2.80', '-3.94', '2.02'] ['120.98', '117.74', '109.77', '119.75'] ['SG2'] ['2.65'] ['0.54'] ['13'] Fail GSH -464299 53 2VCX__L__GSH 0.915 0.149 26.51 1.0 20.0 1.0 D 1200.0 L 3.0 . True 0.16;0.13;0.137;0.163;0.106;0.121;0.094;0.137;0.155;0.121;0.1;0.112;0.146;0.147;0.195;0.163;0.207;0.255;0.192;0.195;0.144;0.133;0.177;0.169;0.123;0.094;0.132;0.106;0.153;0.156;0.205;0.14;0.161;0.158;0.102;0.103;0.15;0.178;0.05;0.134 0.816;-0.038;0.323;0.464;-0.403;0.014;-0.471;0.408;0.717;-0.028;-0.7;-0.056;-0.021;0.574;1.371;0.715;0.948;3.222;1.292;0.453;0.312;0.262;1.04;0.097;-0.105;-0.424;0.08;-0.303;0.147;0.579;1.542;0.444;0.674;0.388;-0.344;-0.256;0.63;1.275;nan;nan 0.964;0.963;0.963;0.965;0.966;0.927;0.944;0.92;0.92;0.926;0.946;0.973;0.949;0.973;0.953;0.963;0.866;0.839;0.921;0.842;0.912;0.914;0.977;0.895;0.97;0.961;0.952;0.973;0.947;0.973;0.971;0.959;0.951;0.972;0.966;0.953;0.927;0.943;0.975;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.98;15.87;15.86;15.55;15.17;14.55;15.35;14.81;15.48;14.78;17.47;16.2;19.16;15.16;15.59;15.62;15.99;15.81;15.0;15.93;15.96;17.24;18.35;18.72;16.92;17.81;19.71;15.59;18.98;19.58;20.13;20.04;19.24;20.82;21.1;18.39;20.96;21.18;21.17;20.27;21.46;22.95;24.35;23.65;25.12;24.67;24.33;24.59;24.7;25.09;25.57;25.01;24.68;23.2;25.21;25.01;25.54;25.95;24.43;22.21;19.6;22.16;20.28;22.4;22.73;22.63;25.53;26.15;26.65;26.58;25.92;27.25;27.77;27.46;27.92;28.96;28.36;27.23;27.42;26.05;25.87;26.88;28.96;31.7;30.75;25.01;23.79;22.94;22.3;23.91;22.96;23.48;24.18;26.98;25.7;27.36;22.16;21.51;21.03;21.61;20.59;20.34;20.55;20.29;20.26;20.82;22.4;29.34;32.32;34.42;34.82;20.36;20.63;20.94;22.05;20.95;19.82;19.09;18.64;18.75;19.28;18.86;17.14;19.92;19.06;18.84;18.83;18.88;18.8;17.65;20.01;19.01;44.69;45.83;46.36;46.43;46.17;47.7;49.73;50.92;49.92;47.75;47.19;47.02;47.1;46.69;46.47;45.83;45.69;46.16;45.29;45.39;45.71;45.86;45.9;46.88;46.66;46.21;46.45;46.68;46.91;47.04;39.68;39.25;39.3;39.45;38.92;38.24;38.49;39.01;38.92;33.03;32.16;31.3;31.61;32.1;32.07;30.93;31.73;27.39;26.77;26.62;26.59;26.36;25.74;24.76;24.7;23.23;22.97;23.12;26.24;26.33;26.0;26.05;25.86;25.64;24.74;24.16;25.7;27.23;32.05;35.12;35.31;24.13;23.72;23.4;23.64;23.77;24.55;24.13;23.86;23.25;22.99;23.55;23.03;23.23;22.47;22.92;23.16;23.89;24.12;24.09;23.87;24.48;22.98;24.94;22.58;20.87;19.85;19.31;21.25;20.58;19.68;18.84;19.88;18.52;18.72;17.38;16.54;15.87;17.25;16.3;17.77;18.6;16.9;16.39;15.97;15.87;15.87;16.08;18.22;15.43;15.19;15.11;13.63;14.79;15.8;17.78;16.92;14.96;15.05;15.25;15.33;14.47;16.27;16.45;17.13;17.97;16.41;15.58;17.25;15.98;18.76;18.91;18.69;18.56;18.11;20.4;20.78;21.45;22.26;22.89;23.5;22.96;22.94;21.92;29.82;30.63;31.16;31.33;30.45;30.73;31.01;29.97;30.23;30.5;30.28;30.27;30.94;30.09;31.5;32.22;32.79;33.1;31.99;20.5;21.17;21.25;21.01;21.09;21.72;21.66;22.59;19.46;20.15;21.3;22.15;20.4;30.59;32.03;31.65;31.61;31.38;31.33;31.46;31.54;32.0;31.15;30.71;31.7;31.28;31.93;31.86;31.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;8;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;16 5;8;7;8;8;11;7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;16 5;8;7;8;8;11;7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCX_C:ALA.90-.;2VCX_C:ASP.93-.;2VCX_C:THR.94-.;2VCX_C:ASP.96-.;2VCX_C:ASP.97-.;2VCX_C:PHE.98-.;2VCX_D:THR.7-.;2VCX_D:TYR.8-.;2VCX_D:PHE.9-.;2VCX_D:MET.11-.;2VCX_D:ARG.12-.;2VCX_D:GLY.13-.;2VCX_D:ARG.14-.;2VCX_D:ALA.15-.;2VCX_D:ILE.17-.;2VCX_D:ILE.18-.;2VCX_D:GLN.36-.;2VCX_D:TRP.39-.;2VCX_D:PRO.40-.;2VCX_D:LYS.43-.;2VCX_D:LEU.46-.;2VCX_D:PHE.48-.;2VCX_D:GLY.49-.;2VCX_D:LYS.50-.;2VCX_D:ILE.51-.;2VCX_D:PRO.52-.;2VCX_D:ILE.53-.;2VCX_D:HIS.62-.;2VCX_D:GLN.63-.;2VCX_D:SER.64-.;2VCX_D:LEU.65-.;2VCX_D:ALA.66-.;2VCX_D:ILE.67-.;2VCX_D:ASP.96-.;2VCX_D:SER.100-.;2VCX_D:TRP.104-.;2VCX_D:ALA.105-.;2VCX_D:TYR.152-.;2VCX_I:MG..-.;2VCX_M:D26..-. 0.0 0.0 0.0 0.0 0.0 False False L . 3.0 20.0 20.0 0.0 False 17.64;18.63;19.22;18.36;18.09;20.29;24.19;24.38;25.25;26.39;28.04;28.89;28.82;28.1;29.32;32.31;34.83;35.55;36.26;35.74 17.64000129699707;18.630001068115234;19.220001220703125;18.35999870300293;18.09000015258789;20.290000915527344;24.190000534057617;24.3799991607666;25.25;26.389999389648438;28.040000915527344;28.889999389648438;28.81999969482422;28.100000381469727;29.31999969482422;32.30999755859375;34.82999801635742;35.54999923706055;36.26000213623047;35.7400016784668 20.040000915527344;20.479999542236328;20.479999542236328;20.59000015258789;20.399999618530273;21.920000076293945;23.010000228881836;24.130001068115234;25.190001487731934;24.190000534057617;26.219999313354492;27.354999542236328;26.240001678466797;26.269999504089355;25.8100004196167;28.924999237060547;29.31999969482422;29.139999389648438;34.82999801635742;28.854999542236328 False 20.0 20.0 0.0 0.2243392467498779 1.8700177669525144 2.1 0.248 0.196 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.97 5.75 6874.0 1.2660792487322452 24.39887117708288 22.785000801086422 2.1 2.1 1.80 2VCX True 0.0519999999999999 False False 2VCX_GSH_L 2vcx 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.1 2vcx__2__1.C_1.D__1.L_1.M 2vcx 2 holo 39 20 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L;1.M D;D 3;4 2vcx__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 29.5023;12.9518;-24.08605 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 13 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_14_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.D_50_type:hydrophobic_contacts;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.P;1.M;1.Q C;D;D 5;4;5 1.D_43_41;1.D_63_61;1.D_64_62;1.D_50_48;1.D_65_63;1.D_14_12;1.D_51_49;1.C_97_95 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_11_9;1.D_13_11;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94;1.D_100_98;1.D_152_150 15.0 2.92 18.0 1.19 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['119.02', '20.18', '19.48'] ['49.50', '8.29', '7.07'] ['0.07', '0.65', '0.82'] ['4.73', '2.97', '2.96'] ['-25.09', '153.82', '-25.02'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.80', '8.26'] ['1.41', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.03', '0.05', '0.08'] ['2.43', '-2.80', '2.27'] ['121.67', '117.72', '120.63'] ['HG12'] ['1.94'] ['0.48'] ['18'] Fail GSH -464302 56 2VCX__F__GSH 0.883 0.179 28.22 1.0 20.0 1.0 A 1201.0 F 3.0 . True 0.102;0.184;0.129;0.136;0.091;0.2;0.15;0.163;0.186;0.275;0.261;0.193;0.216;0.148;0.135;0.128;0.094;0.116;0.15;0.14;0.159;0.203;0.201;0.159;0.14;0.126;0.129;0.12;0.178;0.156;0.129;0.107;0.133;0.14;0.104;0.134;0.136 -0.332;1.316;0.119;-0.168;-0.41;0.777;0.63;0.715;1.186;1.957;3.359;0.426;1.764;0.572;0.332;-0.464;-0.699;-0.039;0.449;0.266;0.236;1.383;1.462;0.797;0.244;-0.099;0.118;0.133;1.151;0.81;0.24;-0.388;0.25;0.114;-0.434;0.283;nan 0.959;0.901;0.897;0.941;0.968;0.861;0.974;0.975;0.981;0.712;0.806;0.672;0.883;0.903;0.953;0.938;0.971;0.962;0.937;0.959;0.977;0.984;0.976;0.98;0.972;0.972;0.936;0.968;0.938;0.967;0.983;0.984;0.973;0.968;0.964;0.943;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.24;21.64;22.14;22.53;21.02;20.27;19.76;21.04;18.98;20.58;19.98;18.56;22.84;24.2;24.78;24.76;24.38;26.64;28.35;27.5;28.53;28.82;29.32;26.51;27.26;24.46;24.37;27.31;28.56;33.5;27.42;22.85;20.99;20.07;19.31;20.6;19.87;19.87;17.19;19.35;19.1;16.74;19.68;19.26;19.18;18.71;18.72;18.69;17.96;18.14;18.04;19.17;20.37;25.8;30.03;30.84;33.3;17.23;16.62;16.1;16.23;17.43;15.31;14.5;14.02;14.27;14.24;14.61;13.22;13.0;13.51;13.49;13.82;13.85;13.79;14.1;13.66;13.62;45.11;45.99;46.08;46.05;46.08;47.44;49.73;48.9;50.15;46.53;46.26;46.35;46.42;45.67;45.03;44.73;43.94;44.57;44.02;44.22;44.02;44.82;44.9;41.34;40.97;40.81;40.59;40.85;40.51;40.54;40.23;40.76;34.54;32.76;31.31;31.02;32.94;33.31;32.15;33.67;25.21;23.68;23.31;22.47;22.82;21.47;20.25;17.7;19.6;16.95;20.56;23.32;22.61;22.2;21.99;21.07;20.68;19.88;20.13;21.0;21.85;23.65;28.15;28.19;20.05;20.11;19.48;18.71;20.17;20.75;21.07;19.52;19.74;19.89;20.53;20.09;19.61;19.39;19.35;21.57;22.84;23.36;23.05;23.18;24.1;22.28;23.48;20.46;18.24;16.75;16.62;18.39;18.79;18.03;17.57;15.7;16.76;14.9;14.17;13.4;13.51;14.05;11.73;12.03;11.36;11.58;13.28;13.1;13.13;13.07;13.63;14.65;12.64;12.97;12.88;12.68;12.78;14.2;14.91;15.42;12.22;11.94;11.82;12.03;11.58;12.37;12.85;13.89;14.97;12.97;11.62;12.26;12.26;13.07;13.09;13.29;12.87;12.76;14.41;14.18;14.18;19.47;20.63;21.28;22.47;20.75;22.27;20.72;21.65;21.75;21.71;21.21;21.15;20.83;20.68;22.28;20.73;20.69;20.78;21.13;21.54;22.45;23.7;24.28;25.35;23.71;12.77;12.59;12.52;11.8;13.64;15.08;16.84;15.63;17.78;14.45;15.69;16.35;14.33;13.97;13.7;14.12;13.67;12.97;12.64;12.07;11.89;12.43;13.03;13.05;13.45;11.97;11.85;11.53;11.34;12.57;12.39;11.76;11.65;11.92;11.24;11.82;11.0;12.68;13.84;10.87;11.94;12.61;13.4;13.57;12.89;14.44;17.01;13.83;13.94;14.46;14.96;14.1;14.24;15.78;16.28;12.04;13.89;10.97;13.3;21.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCX_A:TYR.8-.;2VCX_A:PHE.9-.;2VCX_A:MET.11-.;2VCX_A:ARG.12-.;2VCX_A:GLY.13-.;2VCX_A:ARG.14-.;2VCX_A:ALA.15-.;2VCX_A:ILE.17-.;2VCX_A:ILE.18-.;2VCX_A:GLN.36-.;2VCX_A:TRP.39-.;2VCX_A:LYS.43-.;2VCX_A:LEU.46-.;2VCX_A:PHE.48-.;2VCX_A:GLY.49-.;2VCX_A:LYS.50-.;2VCX_A:ILE.51-.;2VCX_A:PRO.52-.;2VCX_A:ILE.53-.;2VCX_A:HIS.62-.;2VCX_A:GLN.63-.;2VCX_A:SER.64-.;2VCX_A:LEU.65-.;2VCX_A:ALA.66-.;2VCX_A:ILE.67-.;2VCX_A:ASP.96-.;2VCX_A:SER.100-.;2VCX_A:TRP.104-.;2VCX_A:ALA.105-.;2VCX_A:TYR.152-.;2VCX_B:ALA.90-.;2VCX_B:ASP.93-.;2VCX_B:THR.94-.;2VCX_B:ASP.96-.;2VCX_B:ASP.97-.;2VCX_B:PHE.98-.;2VCX_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 14.41;17.56;17.38;16.64;18.22;18.44;20.86;23.9;22.77;27.01;30.98;32.93;32.7;32.66;34.69;37.9;40.58;41.51;40.83;42.51 14.40999984741211;17.559999465942383;17.3799991607666;16.64000129699707;18.220001220703125;18.440000534057617;20.85999870300293;23.899999618530273;22.770000457763672;27.010000228881836;30.979999542236328;32.93000030517578;32.70000076293945;32.65999984741211;34.689998626708984;37.900001525878906;40.58000183105469;41.5099983215332;40.82999801635742;42.5099983215332 14.605000495910645;17.994999885559082;18.030000686645508;18.14000129699707;16.75;18.715001106262207;19.740001678466797;20.170000076293945;20.789999961853027;20.71500015258789;21.06999969482422;23.649999618530273;23.649999618530273;21.21000099182129;20.73000144958496;26.825000762939453;28.530000686645508;28.530000686645508;32.93000030517578;28.170000076293945 False 20.0 20.0 0.0 0.2227938175201416 1.8700177669525144 2.1 0.248 0.196 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.97 5.75 6874.0 1.2660792487322452 24.39887117708288 22.785000801086422 2.1 2.1 1.80 2VCX True 0.0519999999999999 False False 2VCX_GSH_F 2vcx 2007-09-27 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.1 2vcx__1__1.A_1.B__1.F 2vcx 1 artifact 18 12 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F A 3 2vcx__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 26.88915;-12.11365;30.956999999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.A_14_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N A 5 1.A_51_49;1.A_63_61;1.A_65_63;1.A_50_48;1.A_64_62;1.A_43_41;1.A_14_12;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_100_98;1.B_93_91;1.B_97_95 15.0 2.99 18.0 0.98 23.0 ['C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['116', '1178', '1624'] ['74.79', '28.69', '28.37'] ['34.78', '7.47', '6.42'] ['10.69', '1.77', '0.54'] ['0.00', '0.25', '0.43'] ['154.53', '145.23', '-34.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.68', '8.68'] ['1.40', '1.40'] Fail GSH -464470 224 2VCZ__E__GSH 0.891 0.161 27.39 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.123;0.135;0.145;0.129;0.088;0.134;0.108;0.129;0.11;0.217;0.139;0.196;0.153;0.122;0.115;0.152;0.13;0.135;0.123;0.129;0.124;0.126;0.193;0.146;0.129;0.136;0.152;0.122;0.111;0.144;0.097;0.101;0.123;0.123;0.109 0.461;0.694;0.719;-0.04;-0.252;0.037;0.122;0.388;-0.046;2.94;0.631;0.726;0.913;0.392;0.23;0.086;0.411;0.556;0.251;0.339;-0.07;0.303;1.808;0.896;0.388;0.273;0.769;0.559;0.183;0.943;-0.102;-0.285;0.342;0.065;-0.158 0.928;0.916;0.867;0.942;0.952;0.949;0.986;0.972;0.969;0.791;0.85;0.767;0.889;0.953;0.965;0.923;0.926;0.95;0.945;0.966;0.985;0.978;0.962;0.982;0.98;0.959;0.923;0.946;0.931;0.967;0.98;0.976;0.961;0.961;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.26;20.96;21.45;22.21;20.1;19.31;19.31;20.27;18.91;19.39;18.94;18.69;22.41;23.26;23.44;23.03;23.61;25.29;25.39;25.9;25.44;27.51;26.55;23.4;24.09;21.66;21.01;23.67;26.44;30.05;28.4;20.62;18.93;18.07;17.51;18.91;17.98;18.52;17.58;19.95;21.81;20.35;17.63;17.5;17.57;16.91;16.82;16.73;15.96;16.81;17.3;18.76;23.24;25.32;24.97;26.47;25.68;15.12;14.52;14.07;13.17;15.52;11.32;11.42;11.12;11.39;11.05;10.9;10.08;9.63;11.42;11.52;12.32;12.69;11.76;12.64;11.7;11.04;41.2;40.83;40.61;40.43;40.7;40.83;40.92;40.49;40.85;40.99;40.77;40.37;40.75;40.58;40.17;39.66;39.19;39.0;39.47;39.88;40.01;35.04;34.79;34.6;33.91;34.74;34.32;34.55;34.62;32.7;30.92;29.81;28.71;28.17;29.83;30.03;29.35;30.4;23.58;21.63;21.38;20.14;21.1;19.64;17.34;17.5;19.47;16.6;18.86;21.61;22.06;22.12;21.86;22.06;22.28;21.24;21.26;22.74;24.21;24.3;27.85;27.28;20.69;20.15;19.25;19.11;19.78;20.88;20.18;21.1;18.68;19.0;19.12;18.49;18.75;18.53;18.41;19.84;20.06;20.75;20.7;20.34;20.62;19.69;20.84;18.27;16.97;15.91;15.83;16.88;17.66;18.61;18.38;16.78;17.85;15.13;14.59;14.03;13.92;14.84;15.07;13.89;12.46;16.09;13.98;14.04;13.33;12.7;14.52;16.77;13.35;12.83;12.52;12.03;13.59;15.11;17.3;14.58;12.13;11.87;11.9;12.77;12.0;11.75;11.61;11.56;10.93;11.44;12.38;10.63;12.71;11.61;12.19;12.01;11.48;12.79;14.91;16.86;16.41;14.89;16.39;16.69;16.53;16.47;21.48;17.16;17.79;17.97;18.87;18.17;17.47;18.03;18.62;17.2;17.56;18.87;18.78;18.85;18.0;18.27;19.1;19.86;19.99;19.27;11.14;11.09;11.05;10.71;11.67;12.78;13.15;12.2;14.54;13.95;14.28;14.24;12.1;11.83;11.38;10.53;11.91;10.13;10.85;10.53;10.33;11.22;12.84;12.43;13.88;10.31;10.76;10.79;11.4;10.76;12.33;12.47;12.18;13.01;12.88;13.33;13.17;15.73;20.0;17.38;13.36;14.37;14.57;14.42;14.99;16.34;17.31;15.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCZ_A:TYR.8-.;2VCZ_A:PHE.9-.;2VCZ_A:MET.11-.;2VCZ_A:ARG.12-.;2VCZ_A:GLY.13-.;2VCZ_A:ARG.14-.;2VCZ_A:ALA.15-.;2VCZ_A:ILE.17-.;2VCZ_A:ILE.18-.;2VCZ_A:TRP.39-.;2VCZ_A:PRO.40-.;2VCZ_A:LYS.43-.;2VCZ_A:LEU.46-.;2VCZ_A:PHE.48-.;2VCZ_A:GLY.49-.;2VCZ_A:LYS.50-.;2VCZ_A:ILE.51-.;2VCZ_A:PRO.52-.;2VCZ_A:ILE.53-.;2VCZ_A:HIS.62-.;2VCZ_A:GLN.63-.;2VCZ_A:SER.64-.;2VCZ_A:LEU.65-.;2VCZ_A:ALA.66-.;2VCZ_A:ILE.67-.;2VCZ_A:ASP.96-.;2VCZ_A:SER.100-.;2VCZ_A:TRP.104-.;2VCZ_A:ALA.105-.;2VCZ_A:TYR.152-.;2VCZ_B:ALA.90-.;2VCZ_B:ASP.93-.;2VCZ_B:THR.94-.;2VCZ_B:ASP.96-.;2VCZ_B:ASP.97-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.11;18.33;18.33;16.27;18.61;18.69;21.14;24.68;25.01;26.03;29.75;30.26;28.45;29.86;32.79;34.21;38.4;39.33;39.88;41.66 16.110000610351562;18.329999923706055;18.329999923706055;16.270000457763672;18.610000610351562;18.690000534057617;21.14000129699707;24.68000030517578;25.010000228881836;26.030000686645508;29.75;30.260000228881836;28.44999885559082;29.85999870300293;32.790000915527344;34.209999084472656;38.400001525878906;39.32999801635742;39.880001068115234;41.65999984741211 16.0;16.8799991607666;16.969999313354492;17.65999984741211;16.34000015258789;18.610000610351562;19.25;20.164999961853027;21.14000129699707;20.989999771118164;22.1200008392334;24.21000099182129;23.240001678466797;21.44999885559082;20.100000381469727;25.290000915527344;26.289999961853027;26.914999961853027;30.260000228881836;27.395000457763672 False 20.0 20.0 0.0 0.2649827003479004 1.3914339542388916 1.95 0.246 0.198 3.12 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 7.39 6777.0 1.103153447591971 23.97974923375752 21.849998474121094 1.95 1.95 2.30 2VCZ True 0.0479999999999999 False True 2VCZ_GSH_E 2vcz 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcz__1__1.A_1.B__1.E 2vcz 1 artifact 18 11 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E A 2 2vcz__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 88.41835;49.71485;8.855300000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J A 4 1.A_51_49;1.A_63_61;1.A_65_63;1.A_50_48;1.A_64_62;1.A_43_41;1.A_14_12;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 3.08 18.0 1.04 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['119.03', '37.38', '38.28'] ['49.51', '6.69', '5.69'] ['0.05', '1.97', '9.28'] ['4.73', '0.08', '0.06'] ['-25.07', '136.46', '-44.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.12', '8.83'] ['1.41', '1.40'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.00', '0.23'] ['-2.15', '2.13'] ['119.20', '120.15'] ['HG12'] ['1.95'] ['0.48'] ['26'] Pass GSH -464472 226 2VCZ__G__GSH 0.925 0.114 20.87 1.0 20.0 1.0 B 1201.0 G 2.0 . True 0.15;0.114;0.154;0.136;0.098;0.105;0.089;0.145;0.12;0.105;0.089;0.142;0.102;0.133;0.095;0.235;0.133;0.204;0.126;0.115;0.129;0.094;0.143;0.094;0.106;0.134;0.133;0.135;0.115;0.141;0.152;0.132;0.123;0.122;0.101;0.19;0.155;0.188 0.978;-0.078;0.949;0.273;-0.333;-0.002;-0.319;0.926;0.224;-0.412;-0.234;0.161;0.0;0.479;-0.388;1.654;0.835;1.848;-0.293;0.063;0.555;-0.145;-0.045;-0.411;0.013;0.502;0.409;0.101;0.106;0.644;1.018;0.457;0.065;0.231;0.033;1.792;1.195;nan 0.985;0.983;0.98;0.959;0.978;0.964;0.958;0.957;0.939;0.965;0.969;0.937;0.981;0.951;0.969;0.904;0.908;0.934;0.922;0.917;0.967;0.978;0.948;0.963;0.944;0.956;0.96;0.977;0.975;0.978;0.959;0.972;0.961;0.931;0.967;0.887;0.962;0.842 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.49;10.12;9.94;10.06;10.05;9.66;10.67;10.37;10.14;11.46;14.61;17.14;17.49;9.89;10.58;10.17;10.07;10.54;12.75;11.57;11.61;12.19;12.01;11.48;12.79;14.91;16.86;16.41;12.02;12.73;12.84;12.01;12.86;15.07;14.64;14.85;12.94;12.89;12.72;12.55;13.7;15.68;17.1;16.86;19.59;15.71;16.08;15.29;15.28;15.41;14.95;14.64;14.52;12.99;14.04;12.51;13.24;13.39;12.2;16.2;16.24;16.6;16.15;16.81;17.04;19.06;19.19;19.68;20.45;19.2;17.54;18.6;16.39;15.86;19.01;21.17;25.78;24.69;14.48;13.39;12.99;12.8;12.81;11.62;10.58;11.1;14.92;14.32;14.14;13.04;13.32;13.42;13.36;12.09;12.69;12.33;12.52;13.04;15.59;18.97;23.3;25.35;27.03;25.95;11.67;12.03;11.93;11.7;12.4;11.34;11.51;11.6;11.32;11.66;12.32;10.98;12.8;11.34;11.44;11.86;11.91;11.63;11.75;11.41;11.61;29.19;30.43;30.62;31.14;30.98;33.5;36.65;38.11;38.45;28.52;27.61;27.84;27.43;26.6;25.85;24.57;23.93;25.0;24.52;23.38;23.94;23.83;24.6;28.12;28.22;28.32;28.91;28.42;28.23;28.32;23.0;22.78;22.83;22.1;22.52;22.81;23.25;25.48;25.2;21.71;21.68;21.78;22.03;21.45;21.15;19.37;20.37;18.92;17.73;16.98;17.19;17.64;17.25;16.52;15.94;17.84;15.73;16.33;16.79;16.18;15.79;15.97;14.97;15.09;14.74;13.61;16.03;17.57;22.77;24.02;27.1;14.35;14.08;13.69;13.5;13.94;13.95;15.37;14.36;13.78;14.07;14.54;13.93;13.7;13.91;13.88;15.05;16.2;17.03;17.09;16.07;16.09;15.61;17.61;16.91;15.04;14.17;13.8;15.32;15.21;15.3;15.43;15.73;15.17;12.73;11.67;11.03;11.12;11.51;10.19;10.55;11.47;8.42;11.13;10.74;10.24;10.78;10.44;12.51;9.51;9.22;9.3;8.94;9.38;9.25;11.49;10.98;8.78;9.5;9.83;10.59;8.43;10.28;9.61;10.15;10.1;9.19;11.12;9.04;11.88;12.18;13.01;12.88;13.33;13.17;15.73;20.0;17.38;15.97;17.12;18.13;18.16;17.66;19.23;19.89;20.74;22.14;22.07;19.89;20.07;19.28;19.79;19.51;20.0;19.93;19.8;18.57;19.52;24.56;26.54;28.15;28.51;26.66;12.67;13.09;12.82;12.34;13.94;15.53;17.6;16.97;18.52;16.62;16.59;16.49;33.57;29.46;30.21;28.96;32.8;29.7;36.86;36.24;30.18;29.4;31.59;31.39;30.93;30.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;14 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;14 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCZ_A:ALA.90-.;2VCZ_A:ASP.93-.;2VCZ_A:THR.94-.;2VCZ_A:ASP.96-.;2VCZ_A:ASP.97-.;2VCZ_A:PHE.98-.;2VCZ_B:TYR.8-.;2VCZ_B:PHE.9-.;2VCZ_B:MET.11-.;2VCZ_B:ARG.12-.;2VCZ_B:GLY.13-.;2VCZ_B:ARG.14-.;2VCZ_B:ALA.15-.;2VCZ_B:ILE.17-.;2VCZ_B:ILE.18-.;2VCZ_B:GLN.36-.;2VCZ_B:TRP.39-.;2VCZ_B:PRO.40-.;2VCZ_B:LYS.43-.;2VCZ_B:LEU.46-.;2VCZ_B:PHE.48-.;2VCZ_B:GLY.49-.;2VCZ_B:LYS.50-.;2VCZ_B:ILE.51-.;2VCZ_B:PRO.52-.;2VCZ_B:ILE.53-.;2VCZ_B:HIS.62-.;2VCZ_B:GLN.63-.;2VCZ_B:SER.64-.;2VCZ_B:LEU.65-.;2VCZ_B:ALA.66-.;2VCZ_B:ILE.67-.;2VCZ_B:ASP.96-.;2VCZ_B:SER.100-.;2VCZ_B:TRP.104-.;2VCZ_B:ALA.105-.;2VCZ_B:TYR.152-.;2VCZ_F:VC3..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 14.2;14.31;14.34;12.27;14.82;15.49;16.26;18.36;16.49;18.56;21.94;22.73;21.37;24.62;30.45;25.04;28.14;29.54;29.96;28.42 14.199999809265137;14.3100004196167;14.34000015258789;12.269999504089355;14.820000648498535;15.489999771118164;16.260000228881836;18.35999870300293;16.489999771118164;18.559999465942383;21.940000534057617;22.73000144958496;21.369998931884766;24.6200008392334;30.44999885559082;25.040000915527344;28.14000129699707;29.540000915527344;29.959999084472656;28.420000076293945 13.725000381469727;14.184999942779541;13.919999599456787;13.949999809265137;13.779999732971191;14.325000286102295;14.360000610351562;14.969999313354492;16.145000457763672;15.230000019073486;18.35999870300293;18.459999084472656;17.380000114440918;17.56999969482422;17.925000190734863;20.44999885559082;22.770000457763672;22.625000953674316;23.3149995803833;22.625000953674316 False 20.0 20.0 0.0 0.2935216426849365 1.3914339542388916 1.95 0.246 0.198 3.12 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 7.39 6777.0 1.103153447591971 23.97974923375752 21.849998474121094 1.95 1.95 2.30 2VCZ True 0.0479999999999999 False True 2VCZ_GSH_G 2vcz 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcz__1__1.A_1.B__1.G 2vcz 1 artifact 17 15 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G B 2 2vcz__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 81.35335;65.58815;-4.6095500000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 15 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_50_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.K A;B 4;4 1.B_43_41;1.B_63_61;1.B_64_62;1.B_50_48;1.B_65_63;1.B_14_12;1.B_96_94;1.B_51_49;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94 15.0 2.98 18.0 1.36 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['40.39', '40.61'] ['6.42', '5.53'] ['1.07', '11.62'] ['0.08', '0.00'] ['133.42', '-46.37'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.99', '8.34'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '7200', '34', '241'] ['113.38', '124.09', '114.19', '113.06'] ['3.41', '2.27', '1.12', '3.08'] ['0.02', '0.00', '1.22', '0.46'] ['2.15', '-2.23', '-3.85', '-2.95'] ['120.71', '119.02', '109.87', '103.96'] Pass GSH -464473 227 2VCZ__H__GSH 0.894 0.146 30.75 1.0 20.0 1.0 C 1200.0 H 2.0 . True 0.114;0.101;0.126;0.114;0.142;0.112;0.072;0.098;0.09;0.125;0.164;0.291;0.141;0.176;0.166;0.098;0.119;0.092;0.113;0.118;0.115;0.1;0.123;0.131;0.089;0.091;0.172;0.355;0.1;0.107;0.11;0.115;0.128;0.095;0.145 0.255;-0.095;0.343;-0.272;0.712;-0.303;-0.611;-0.32;-0.502;0.297;1.612;3.478;-0.074;1.427;1.413;-0.073;-0.394;-0.457;0.144;0.137;0.093;-0.443;0.249;0.421;-0.265;-0.479;0.847;4.877;-0.067;0.102;-0.142;0.186;0.145;-0.381;0.926 0.943;0.966;0.953;0.965;0.978;0.956;0.98;0.978;0.975;0.939;0.853;0.788;0.888;0.803;0.899;0.914;0.921;0.963;0.942;0.933;0.964;0.967;0.956;0.953;0.985;0.979;0.942;0.443;0.965;0.965;0.941;0.958;0.948;0.963;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.5;18.22;18.45;18.18;18.32;17.93;18.69;18.65;17.77;17.98;18.08;17.52;18.47;19.11;18.91;18.55;19.81;21.0;22.49;22.44;23.42;24.27;23.45;18.37;19.2;17.07;16.06;19.89;22.64;24.24;26.84;15.07;14.19;14.22;14.44;13.73;13.09;13.35;13.59;14.9;14.92;15.53;13.26;13.2;13.56;12.82;13.54;14.36;13.73;14.31;15.08;17.17;21.59;25.01;24.73;23.18;25.37;13.12;12.95;12.84;12.02;13.47;11.84;12.04;11.79;12.25;11.58;11.7;10.74;9.32;12.38;12.84;12.88;13.18;13.1;12.72;13.64;12.18;24.23;26.52;27.9;28.07;26.13;26.6;26.03;26.87;38.68;39.02;39.72;39.67;38.43;37.82;37.41;36.92;36.43;36.99;37.16;36.57;37.09;37.34;40.46;40.74;41.05;41.34;40.99;40.81;40.48;41.43;41.74;41.93;42.18;41.56;41.45;41.64;41.74;42.38;42.38;42.03;41.54;41.83;42.15;42.62;43.12;42.65;36.07;33.52;32.21;32.0;33.55;31.7;31.12;30.91;31.4;30.77;31.74;30.67;28.71;27.66;27.14;26.49;25.38;24.17;23.96;25.78;26.74;28.83;29.7;29.55;22.76;21.54;20.49;20.06;21.93;22.44;22.66;21.21;19.42;19.22;19.39;18.46;18.77;19.1;18.97;19.35;20.22;20.52;20.34;20.06;20.58;20.46;21.54;21.74;19.92;18.92;18.2;20.51;21.37;24.0;22.01;22.58;23.22;17.14;16.43;15.51;14.8;16.32;16.19;16.35;19.28;16.0;15.16;14.55;14.72;14.48;15.07;15.59;13.87;14.25;14.2;15.0;14.27;15.35;16.81;14.62;14.24;14.53;14.51;14.48;13.97;14.48;14.82;14.69;14.66;14.42;15.01;16.11;15.08;22.87;25.31;27.52;27.85;24.53;24.36;21.88;23.52;41.37;42.61;42.81;43.09;42.11;42.89;45.36;42.97;11.96;12.69;12.35;12.47;12.82;13.88;15.77;14.31;15.62;14.67;14.37;13.63;18.46;18.06;18.16;18.33;17.85;18.27;18.84;18.14;18.05;18.91;21.03;22.12;22.85;17.59;17.5;17.49;15.88;17.71;18.72;16.91;18.75;20.01;20.35;20.15;20.21;23.4;24.83;25.73;20.69;22.12;22.68;23.13;21.88;22.19;21.96;20.92;23.15;24.42;24.91;25.0;24.16;25.07;26.08;25.34;26.79;26.29;25.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;9;13;6;9;8;9;9;12 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;12;5;8;7;8;8;11 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;12;5;8;7;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCZ_C:TYR.8-.;2VCZ_C:PHE.9-.;2VCZ_C:MET.11-.;2VCZ_C:ARG.12-.;2VCZ_C:GLY.13-.;2VCZ_C:ARG.14-.;2VCZ_C:ALA.15-.;2VCZ_C:ILE.17-.;2VCZ_C:ILE.18-.;2VCZ_C:ILE.34-.;2VCZ_C:TRP.39-.;2VCZ_C:PRO.40-.;2VCZ_C:LYS.43-.;2VCZ_C:LEU.46-.;2VCZ_C:PHE.48-.;2VCZ_C:GLY.49-.;2VCZ_C:LYS.50-.;2VCZ_C:ILE.51-.;2VCZ_C:PRO.52-.;2VCZ_C:ILE.53-.;2VCZ_C:HIS.62-.;2VCZ_C:GLN.63-.;2VCZ_C:SER.64-.;2VCZ_C:LEU.65-.;2VCZ_C:ALA.66-.;2VCZ_C:ILE.67-.;2VCZ_C:ASP.96-.;2VCZ_C:MET.99-.;2VCZ_C:TYR.152-.;2VCZ_D:ALA.90-.;2VCZ_D:ASP.93-.;2VCZ_D:THR.94-.;2VCZ_D:ASP.96-.;2VCZ_D:ASP.97-.;2VCZ_D:PHE.98-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 23.5;24.25;23.6;21.53;25.03;25.52;26.72;29.25;28.23;29.98;32.87;32.92;31.72;33.92;37.54;35.69;36.51;38.71;38.47;38.97 23.5;24.25;23.600000381469727;21.530000686645508;25.030000686645508;25.520000457763672;26.720001220703125;29.25;28.23000144958496;29.979999542236328;32.869998931884766;32.92000198364258;31.720001220703125;33.92000198364258;37.540000915527344;35.689998626708984;36.5099983215332;38.709999084472656;38.470001220703125;38.970001220703125 20.20499897003174;20.274999618530273;19.220001220703125;19.369998931884766;18.770000457763672;21.565000534057617;21.984999656677246;23.40999984741211;24.500000953674316;23.47499942779541;24.210000038146973;26.454999923706055;26.489999771118164;23.434999465942383;22.1850004196167;27.65999984741211;29.399999618530273;31.720001220703125;35.689998626708984;30.670000076293945 False 20.0 20.0 0.0 0.2611503601074219 1.3914339542388916 1.95 0.246 0.198 3.12 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 7.39 6777.0 1.103153447591971 23.97974923375752 21.849998474121094 1.95 1.95 2.30 2VCZ True 0.0479999999999999 False True 2VCZ_GSH_H 2vcz 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcz__2__1.C_1.D__1.H 2vcz 2 artifact 17 13 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.H C 2 2vcz__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 92.49765;53.15554999999999;-47.1082 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L C 4 1.C_51_49;1.C_63_61;1.C_65_63;1.C_50_48;1.C_64_62;1.C_43_41;1.C_96_94;1.C_14_12;1.D_97_95 1.C_8_6;1.C_9_7;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.D_93_91;1.D_97_95 15.0 3.02 18.0 1.29 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.84', '8.79'] ['1.41', '1.40'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '34', '303'] ['124.09', '114.19', '112.74'] ['2.27', '1.12', '3.47'] ['0.01', '1.38', '0.24'] ['-2.33', '-3.99', '2.32'] ['118.80', '109.71', '120.79'] Pass GSH -464474 228 2VCZ__I__GSH 0.881 0.166 42.89 1.0 20.0 1.0 D 1200.0 I 2.0 . True 0.11;0.123;0.141;0.172;0.242;0.292;0.143;0.125;0.232;0.162;0.127;0.091;0.141;0.097;0.116;0.114;0.235;0.285;0.173;0.18;0.274;0.238;0.152;0.147;0.197;0.139;0.123;0.116;0.104;0.116;0.11;0.124;0.132;0.109;0.109;0.128;0.173;0.159;0.27;0.11 0.163;0.065;0.695;0.847;1.963;4.336;0.469;0.507;2.944;1.055;-0.071;-0.198;0.146;-0.102;0.091;0.046;1.654;4.644;1.268;0.493;2.955;2.814;1.088;0.802;0.741;0.616;0.331;0.091;-0.183;0.111;-0.287;0.267;0.443;0.143;-0.068;0.145;1.145;1.486;3.422;0.163 0.969;0.947;0.971;0.942;0.742;0.785;0.85;0.937;0.87;0.903;0.93;0.955;0.935;0.963;0.929;0.963;0.699;0.783;0.825;0.847;0.827;0.702;0.907;0.945;0.878;0.94;0.938;0.956;0.937;0.951;0.964;0.942;0.962;0.954;0.947;0.948;0.881;0.896;0.712;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.45;16.17;16.17;16.15;15.53;15.69;16.31;16.16;16.8;16.38;18.63;20.02;20.59;16.46;16.81;17.21;16.97;17.18;17.21;18.0;22.87;25.31;27.52;27.85;24.53;24.36;21.88;23.52;30.85;34.14;35.73;36.71;34.2;36.49;38.29;39.23;37.84;39.58;40.3;40.2;39.9;40.79;41.38;41.68;41.32;42.04;41.75;34.67;33.2;31.48;31.67;33.49;34.5;34.33;34.46;27.28;27.48;28.14;28.48;27.0;26.34;25.52;26.34;24.88;26.99;25.37;26.13;28.78;29.55;29.63;29.25;29.87;31.55;31.92;32.77;32.44;33.06;32.85;29.28;29.96;27.89;27.99;29.72;31.69;35.03;35.32;26.82;25.21;24.43;23.17;25.42;25.09;25.67;28.2;29.56;29.67;29.6;23.22;22.87;22.44;22.12;22.35;22.21;21.75;22.41;22.7;24.66;28.11;32.58;33.11;34.85;33.99;21.2;20.85;20.29;20.62;21.05;17.92;17.62;17.38;17.11;17.17;17.46;17.39;15.93;17.06;17.16;17.27;17.51;17.11;17.15;16.68;17.84;49.77;50.82;51.16;51.28;51.06;52.45;53.98;54.93;54.43;53.31;53.3;53.36;53.41;53.13;53.03;52.77;52.62;52.84;52.76;52.63;52.36;52.81;52.7;53.39;53.27;53.04;53.12;53.34;53.43;53.31;49.5;49.05;48.66;48.71;49.05;48.91;49.11;48.99;48.73;47.93;47.09;46.33;46.15;47.18;47.99;42.12;40.76;39.81;39.48;40.7;41.1;39.99;40.8;34.61;33.1;32.3;31.82;32.62;31.41;29.43;29.92;29.39;28.55;29.59;31.9;30.8;30.34;30.19;29.59;29.13;28.09;27.1;29.55;29.71;30.59;33.18;35.02;27.68;27.48;26.64;26.58;27.57;28.24;28.21;28.13;26.07;25.75;25.82;25.28;26.03;25.83;25.66;25.44;25.53;25.87;25.62;25.84;25.24;25.04;25.91;28.83;26.85;25.37;24.24;27.05;27.83;29.23;28.59;23.83;22.36;21.52;21.13;22.59;21.78;21.36;20.52;21.31;21.79;20.62;19.81;19.37;19.28;19.35;18.93;18.92;18.83;20.01;19.55;19.24;18.6;18.6;19.12;21.09;17.94;17.3;16.82;16.26;16.88;18.32;19.01;18.96;16.68;17.11;17.18;17.6;17.13;18.04;17.78;17.77;18.95;18.12;17.52;17.24;18.43;18.75;20.01;20.35;20.15;20.21;23.4;24.83;25.73;29.66;31.43;32.28;32.5;30.95;32.22;38.65;39.8;40.9;41.06;39.63;38.82;38.77;38.56;38.2;38.63;38.2;39.33;38.57;39.04;42.43;43.9;44.94;45.26;43.83;18.59;19.62;19.6;19.89;20.14;21.29;22.49;22.36;23.1;22.38;21.6;23.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;9;13;12;9;12;5;12;6;9;9;10;15;8;10;7;9;12;5;10;9;8;9;9;11;10;7;9;6;9;9;7;15;6;13 5;8;7;8;8;11;8;12;11;8;11;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;8;10;9;6;8;5;8;8;6;14;5;12 5;8;7;8;8;11;8;12;11;8;11;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;8;10;9;6;8;5;8;8;6;14;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCZ_C:ALA.90-.;2VCZ_C:ASP.93-.;2VCZ_C:THR.94-.;2VCZ_C:ASP.96-.;2VCZ_C:ASP.97-.;2VCZ_C:PHE.98-.;2VCZ_C:ASN.123-.;2VCZ_D:TYR.8-.;2VCZ_D:PHE.9-.;2VCZ_D:MET.11-.;2VCZ_D:ARG.12-.;2VCZ_D:GLY.13-.;2VCZ_D:ARG.14-.;2VCZ_D:ALA.15-.;2VCZ_D:ILE.17-.;2VCZ_D:ILE.18-.;2VCZ_D:GLN.36-.;2VCZ_D:TRP.39-.;2VCZ_D:PRO.40-.;2VCZ_D:LYS.43-.;2VCZ_D:SER.44-.;2VCZ_D:LEU.46-.;2VCZ_D:PHE.48-.;2VCZ_D:GLY.49-.;2VCZ_D:LYS.50-.;2VCZ_D:ILE.51-.;2VCZ_D:PRO.52-.;2VCZ_D:ILE.53-.;2VCZ_D:LEU.61-.;2VCZ_D:HIS.62-.;2VCZ_D:GLN.63-.;2VCZ_D:SER.64-.;2VCZ_D:LEU.65-.;2VCZ_D:ALA.66-.;2VCZ_D:ILE.67-.;2VCZ_D:ASP.96-.;2VCZ_D:SER.100-.;2VCZ_D:TRP.104-.;2VCZ_D:ALA.105-.;2VCZ_D:TYR.152-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 32.21;33.31;31.43;30.2;30.91;35.96;39.67;42.3;42.18;44.05;46.7;47.56;47.15;46.63;46.9;49.88;51.72;52.92;52.88;53.31 32.209999084472656;33.30999755859375;31.43000030517578;30.200000762939453;30.90999984741211;35.96000289916992;39.66999816894531;42.29999923706055;42.18000030517578;44.04999923706055;46.70000076293945;47.560001373291016;47.14999771118164;46.62999725341797;46.900001525878906;49.880001068115234;51.720001220703125;52.92000198364258;52.880001068115234;53.30999755859375 23.63499927520752;24.744999885559082;24.18000030517578;24.450000762939453;22.969999313354492;26.06999969482422;27.885000228881836;29.59000015258789;32.209999084472656;29.56999969482422;31.43000030517578;32.1800012588501;31.81999969482422;30.195000648498535;30.75;35.96000289916992;43.900001525878906;43.82999801635742;47.7450008392334;43.900001525878906 False 20.0 20.0 0.0 0.2747101783752441 1.3914339542388916 1.95 0.246 0.198 3.12 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.94 7.39 6777.0 1.103153447591971 23.97974923375752 21.849998474121094 1.95 1.95 2.30 2VCZ True 0.0479999999999999 False False 2VCZ_GSH_I 2vcz 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcz__2__1.D__1.I 2vcz 2 artifact 17 12 1.D D 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I D 2 2vcz__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 90.8472;74.91395;-46.2672 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 12 1.D_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrophobic_contacts;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L;1.M C;D 4;4 1.D_43_41;1.D_63_61;1.D_64_62;1.D_50_48;1.D_65_63;1.D_14_12;1.D_51_49 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_11_9;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94 15.0 3.1 18.0 1.16 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '1178', '1624', '285'] ['67.63', '43.12', '20.20', '21.12', '116.61'] ['30.53', '27.03', '8.29', '6.94', '49.85'] ['5.44', '7.26', '0.63', '0.85', '0.83'] ['2.38', '4.26', '2.97', '1.91', '4.21'] ['-152.75', '86.79', '153.80', '-26.68', '-151.38'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.13', '8.97'] ['1.41', '1.41'] ['O12,C1,O11', 'CB1,CG1,CD1', 'O32,C3,CA3'] ['7200', '372', '303'] ['124.09', '113.04', '112.74'] ['2.27', '2.23', '3.47'] ['0.04', '0.18', '0.24'] ['-2.51', '-2.46', '2.32'] ['118.38', '107.55', '120.79'] ['HG12', 'O12'] ['1.86', '2.34'] ['0.57', '0.42'] ['11', '12'] Fail GSH -464821 186 4GCI__D__GSH 0.911 0.126 32.15 1.0 20.0 1.0 A 302.0 D 3.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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4GCI_A:TYR.8-.;4GCI_A:LYS.9-.;4GCI_A:GLY.11-.;4GCI_A:ALA.12-.;4GCI_A:CYS.13-.;4GCI_A:SER.14-.;4GCI_A:LEU.15-.;4GCI_A:PRO.17-.;4GCI_A:VAL.33-.;4GCI_A:ASP.34-.;4GCI_A:LEU.35-.;4GCI_A:VAL.36-.;4GCI_A:THR.37-.;4GCI_A:LYS.38-.;4GCI_A:TYR.46-.;4GCI_A:LEU.47-.;4GCI_A:ASN.50-.;4GCI_A:LYS.52-.;4GCI_A:GLY.53-.;4GCI_A:GLN.54-.;4GCI_A:VAL.55-.;4GCI_A:PRO.56-.;4GCI_A:ALA.57-.;4GCI_A:THR.67-.;4GCI_A:GLU.68-.;4GCI_A:GLY.69-.;4GCI_A:VAL.70-.;4GCI_A:ALA.71-.;4GCI_A:ILE.72-.;4GCI_A:LEU.101-.;4GCI_A:ALA.105-.;4GCI_A:THR.106-.;4GCI_A:HIS.109-.;4GCI_A:LYS.110-.;4GCI_A:SER.113-.;4GCI_A:PHE.116-.;4GCI_A:TYR.160-.;4GCI_A:THR.163-.;4GCI_A:VAL.164-.;4GCI_A:TRP.167-.;4GCI_B:GLU.99-.;4GCI_B:ASN.102-.;4GCI_B:PHE.103-.;4GCI_B:ILE.104-.;4GCI_B:ALA.105-.;4GCI_B:THR.106-.;4GCI_B:GLU.107-.;4GCI_B:LEU.108-.;4GCI_B:ARG.131-.;4GCI_B:GLN.135-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 23.28;24.29;26.13;23.04;23.39;24.98;25.86;28.77;32.8;26.57;24.58;24.83;28.39;25.89;31.53;28.79;31.42;62.01;61.84;64.51 23.280000686645508;24.290000915527344;26.130001068115234;23.040000915527344;23.389999389648438;24.979999542236328;25.85999870300293;28.770000457763672;32.79999923706055;26.56999969482422;24.579999923706055;24.829999923706055;28.389999389648438;25.889999389648438;31.530000686645508;28.790000915527344;31.420000076293945;62.0099983215332;61.84000015258789;64.51000213623047 23.565000534057617;24.030000686645508;23.309999465942383;23.424999237060547;22.959999084472656;24.585000038146973;24.829999923706055;25.399999618530273;25.699999809265137;25.864998817443848;26.180001258850098;27.889999389648438;27.324999809265137;26.11500072479248;25.510000228881836;30.855000495910645;31.030000686645508;31.700000762939453;32.79999923706055;33.349998474121094 False 20.0 20.0 0.0 0.3060252666473388 0.6725988388061523 1.5 0.2077 0.1756 1.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 4.95 3818.0 0.8078727486734346 32.23628875412834 29.3149995803833 1.5 1.5 1.300 4GCI True 0.0320999999999999 False True 4GCI_GSH_D 4gci 2012-07-30 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.5 4gci__1__1.A_1.B__1.D 4gci 1 artifact 26 15 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.D A 3 4gci__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -14.936499999999999;96.61565;69.48085 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 15 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_110_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_160_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_109_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_102_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_107_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.F A 4 1.A_70_68;1.A_109_107;1.A_110_108;1.A_68_66;1.A_69_67;1.A_54_52;1.A_55_53;1.A_38_36;1.A_160_158;1.B_102_100;1.B_107_105 1.A_9_7;1.A_12_10;1.A_13_11;1.A_14_12;1.A_35_33;1.A_36_34;1.A_38_36;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_105_103;1.A_109_107;1.A_110_108;1.A_160_158;1.A_167_165;1.B_102_100;1.B_103_101;1.B_106_104;1.B_107_105;1.B_131_129 15.0 2.09 18.0 1.58 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['83.08', '81.97'] ['14.07', '13.82'] ['6.17', '2.73'] ['0.35', '0.70'] ['-98.63', '83.25'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.60', '-2.89', '5.34'] ['1.46', '1.49', '1.45'] ['CB1,CG1,CD1', 'C2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3'] ['372', '3342', '366', '1637', '655', '303'] ['113.04', '111.16', '116.54', '122.99', '121.37', '112.74'] ['2.23', '2.72', '2.02', '2.15', '2.48', '3.47'] ['0.03', '0.04', '0.96', '0.04', '0.18', '0.16'] ['-2.10', '-2.46', '2.81', '-2.77', '-2.95', '2.11'] ['108.36', '104.46', '122.21', '117.04', '114.07', '120.08'] ['HA32'] ['2.02'] ['0.41'] ['2'] Pass GSH -464822 187 4GCI__E__GSH 0.925 0.125 32.15 1.0 20.0 1.0 B 301.0 E 3.0 . True 0.073;0.078;0.079;0.111;0.073;0.08;0.081;0.104;0.121;0.084;0.112;0.094;0.13;0.079;0.094;0.123;0.111;0.1;0.085;0.124;0.13;0.154;0.16;0.122;0.085;0.092;0.084;0.084;0.093;0.105;0.092;0.075;0.08;0.098;0.119;0.088;0.108;0.096;0.066;0.08;0.113;0.074;0.084;0.157;0.099;0.112;0.089 -0.695;-0.276;-0.073;0.715;-0.228;-0.088;-0.571;0.455;0.244;-0.368;0.966;-0.439;1.025;-0.081;0.634;0.703;0.666;0.305;-0.03;0.469;1.238;2.042;1.817;0.03;0.135;-0.008;0.053;-0.368;0.21;0.415;0.238;-0.207;-0.587;0.349;0.991;0.14;0.62;0.336;-0.421;-0.179;-0.121;-0.232;-0.08;2.403;0.566;0.674;0.383 0.977;0.967;0.966;0.922;0.959;0.962;0.948;0.956;0.925;0.951;0.918;0.966;0.952;0.957;0.961;0.907;0.942;0.972;0.95;0.933;0.866;0.869;0.876;0.954;0.947;0.892;0.911;0.935;0.936;0.926;0.972;0.97;0.969;0.979;0.943;0.972;0.951;0.948;0.972;0.952;0.919;0.957;0.935;0.889;0.959;0.926;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.81;20.54;19.6;19.55;20.23;19.58;24.54;28.33;23.83;19.86;20.72;19.19;19.73;19.02;19.34;20.37;18.2;20.16;18.43;18.08;19.39;18.82;19.51;19.41;21.45;20.53;24.04;20.82;19.86;18.5;19.92;20.67;17.05;21.03;20.22;21.45;19.93;20.22;19.62;20.99;19.43;19.91;19.95;21.38;27.82;20.34;18.87;19.44;20.68;21.66;22.23;24.7;20.54;20.96;28.44;29.22;26.77;19.22;20.16;21.62;23.63;21.82;21.79;21.63;25.27;24.95;22.87;25.7;25.46;26.69;30.67;46.67;53.14;57.23;65.46;38.42;23.54;22.19;23.76;22.17;23.22;25.03;34.44;44.53;55.04;22.39;23.04;22.84;25.61;20.33;22.94;25.02;22.91;25.92;26.81;26.22;27.66;23.08;22.35;22.21;25.6;29.09;28.82;40.48;42.73;56.44;27.86;26.2;26.72;28.68;23.38;24.5;21.77;22.91;25.05;22.8;23.1;22.99;22.75;20.76;25.06;20.11;19.92;21.71;21.94;22.02;22.11;20.15;20.02;20.53;21.51;20.45;21.99;23.46;23.13;20.99;20.33;18.96;19.46;21.14;20.47;21.3;26.74;27.3;27.61;30.33;27.04;26.72;30.82;33.05;33.76;32.01;34.11;35.5;39.76;41.46;46.55;33.13;36.35;45.74;45.83;32.53;32.04;32.67;40.1;38.28;44.07;49.78;53.21;43.27;44.76;48.78;43.56;45.91;38.29;45.5;41.3;40.82;45.3;33.15;34.87;36.88;39.3;39.55;38.83;42.81;41.43;39.08;32.99;31.56;30.88;32.73;32.01;30.51;28.22;29.07;25.77;26.2;27.72;28.74;33.94;32.59;32.02;33.75;28.94;30.31;30.82;28.19;30.05;32.45;28.91;32.1;27.08;25.08;22.42;25.09;22.3;24.84;29.74;30.93;28.52;24.21;24.53;26.19;23.49;23.48;25.49;28.68;22.08;19.82;22.98;22.26;20.48;22.06;22.25;21.78;20.49;22.97;23.23;21.89;20.5;22.09;18.84;20.68;23.27;21.04;22.45;19.23;23.81;21.21;20.45;18.96;19.88;20.27;20.73;21.68;19.25;19.35;19.01;20.61;19.67;20.69;19.67;20.39;20.7;24.83;21.02;19.89;20.03;21.06;19.89;20.62;20.15;21.12;18.7;20.15;19.49;20.47;22.39;20.98;19.0;19.97;21.36;22.28;20.67;19.99;20.95;25.38;27.1;23.0;21.29;22.77;22.27;21.8;24.5;22.72;20.14;22.54;21.48;24.7;23.51;27.44;24.88;24.61;25.04;25.86;25.22;26.01;33.81;36.73;36.16;26.08;24.78;31.16;35.48;25.91;24.41;29.03;28.53;29.62;24.9;28.83;29.34;31.28;30.77;31.57;29.8;36.55;31.01;30.1;32.36;39.18;33.04;42.37;35.06;42.5;46.57;36.11;38.16;18.68;19.24;20.49;20.96;20.84;19.5;19.22;19.14;19.96;20.12;19.02;21.75;22.45;22.08;20.86;23.66;22.47;22.86;22.4;25.21;25.93;27.36;27.35;22.05;24.18;25.96;27.02;28.14;25.09;26.21;28.32;29.34;31.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;. 10;9;12;9;6;8;10;9;12;10;13;10;5;6;7;7;9;8;8;9;9;8;8;10;13;9;5;10;8;8;6;8;10;5;8;6;9;6;8;11;10;12;7;12;13;8;15 9;8;11;8;5;7;9;8;11;9;12;9;4;5;6;6;8;7;7;8;8;7;7;9;12;8;4;9;7;7;5;7;9;4;7;5;8;5;7;10;9;11;6;11;12;7;14 9;8;11;8;5;7;9;8;11;9;12;9;4;5;6;6;8;7;7;8;8;7;7;9;12;8;4;9;7;7;5;7;9;4;7;5;8;5;7;10;9;11;6;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4GCI_A:GLU.99-.;4GCI_A:ASN.102-.;4GCI_A:PHE.103-.;4GCI_A:ILE.104-.;4GCI_A:ALA.105-.;4GCI_A:THR.106-.;4GCI_A:GLU.107-.;4GCI_A:LEU.108-.;4GCI_A:ARG.131-.;4GCI_A:GLN.135-.;4GCI_B:TYR.8-.;4GCI_B:LYS.9-.;4GCI_B:GLY.11-.;4GCI_B:ALA.12-.;4GCI_B:CYS.13-.;4GCI_B:SER.14-.;4GCI_B:LEU.15-.;4GCI_B:PRO.17-.;4GCI_B:VAL.33-.;4GCI_B:ASP.34-.;4GCI_B:LEU.35-.;4GCI_B:VAL.36-.;4GCI_B:THR.37-.;4GCI_B:LYS.38-.;4GCI_B:TYR.46-.;4GCI_B:ASN.50-.;4GCI_B:GLY.53-.;4GCI_B:GLN.54-.;4GCI_B:VAL.55-.;4GCI_B:PRO.56-.;4GCI_B:ALA.57-.;4GCI_B:THR.67-.;4GCI_B:GLU.68-.;4GCI_B:GLY.69-.;4GCI_B:VAL.70-.;4GCI_B:ALA.71-.;4GCI_B:ILE.72-.;4GCI_B:ALA.105-.;4GCI_B:THR.106-.;4GCI_B:HIS.109-.;4GCI_B:LYS.110-.;4GCI_B:PHE.112-.;4GCI_B:SER.113-.;4GCI_B:PHE.116-.;4GCI_B:TYR.160-.;4GCI_B:THR.163-.;4GCI_B:TRP.167-. 0.0 0.0 2.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 21.08;20.44;24.16;20.79;22.73;22.59;25.3;34.4;37.22;29.32;28.96;27.6;27.74;28.09;32.87;31.6;36.44;57.42;59.27;55.02 21.079999923706055;20.440000534057617;24.15999984741211;20.790000915527344;22.73000144958496;22.59000015258789;25.299999237060547;34.400001525878906;37.220001220703125;29.31999969482422;28.959999084472656;27.600000381469727;27.740001678466797;28.09000015258789;32.869998931884766;31.600000381469727;36.44000244140625;57.42000198364258;59.27000045776367;55.02000045776367 21.6850004196167;22.289999961853027;21.464999198913574;21.765000343322754;21.165000915527344;24.15999984741211;24.530000686645508;25.09000015258789;26.03499984741211;26.480000495910645;27.079999923706055;28.934999465942383;28.190000534057617;26.21000099182129;25.894999504089355;32.099998474121094;32.27499961853027;34.6200008392334;36.349998474121094;36.83000183105469 False 20.0 20.0 0.0 0.2904391288757324 0.6725988388061523 1.5 0.2077 0.1756 1.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 4.95 3818.0 0.8078727486734346 32.23628875412834 29.3149995803833 1.5 1.5 1.300 4GCI True 0.0320999999999999 False True 4GCI_GSH_E 4gci 2012-07-30 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.5 4gci__1__1.A_1.B__1.E 4gci 1 artifact 27 17 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.E B 3 4gci__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -9.44965;92.62165;49.3703 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 26 17 1.B_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_110_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_160_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_52_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_109_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.B_109_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_106_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_102_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q8D0L3 1.G B 4 1.B_68_66;1.B_70_68;1.B_160_158;1.B_55_53;1.B_52_50;1.B_54_52;1.B_69_67;1.B_110_108;1.B_109_107;1.B_38_36;1.A_106_104;1.A_102_100 1.A_102_100;1.A_103_101;1.A_106_104;1.A_107_105;1.A_131_129;1.B_9_7;1.B_12_10;1.B_13_11;1.B_14_12;1.B_35_33;1.B_36_34;1.B_38_36;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_67_65;1.B_68_66;1.B_69_67;1.B_70_68;1.B_105_103;1.B_109_107;1.B_110_108;1.B_113_111;1.B_160_158;1.B_167_165 15.0 1.99 18.0 1.61 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.17'] ['48.89'] ['0.04'] ['4.28'] ['-26.22'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.41', '-2.29', '5.07'] ['1.45', '1.50', '1.44'] ['O12,C1,CA1', 'C2,CA2,N2', 'O2,C2,N3', 'O32,C3,CA3'] ['639', '3342', '1637', '303'] ['113.38', '111.16', '122.99', '112.74'] ['3.41', '2.72', '2.15', '3.47'] ['0.11', '0.04', '0.54', '0.16'] ['2.18', '-2.88', '-3.08', '2.11'] ['120.81', '103.32', '116.39', '120.08'] ['HA31'] ['2.21'] ['0.40'] ['5'] Pass GSH -469743 27 19GS__D__GSH 0.509 0.481 25.44 0.5 20.0 1.0 A 211.0 D 3.0 . True 0.105;0.094;0.095;0.115;0.129;0.145;0.128;0.135;0.151;0.267;0.133;0.079;0.105;0.088;0.13;0.116;0.115;0.13;0.092;0.129;0.169;0.141;0.131;0.147;0.132;0.13;0.106;0.116;0.112;0.121;0.15;0.148;0.153;0.109;0.101 0.048;-0.258;-0.293;-0.257;0.48;0.207;0.897;0.51;1.286;2.151;-0.191;-0.334;0.048;-0.252;0.023;0.085;0.182;-0.234;-0.25;0.008;1.073;0.435;0.499;0.799;-0.131;-0.025;0.344;0.091;0.209;0.338;0.496;0.82;0.165;-0.158;-0.656 0.944;0.953;0.967;0.946;0.968;0.958;0.989;0.966;0.818;0.816;0.926;0.982;0.935;0.94;0.936;0.953;0.956;0.925;0.947;0.944;0.98;0.983;0.975;0.963;0.976;0.964;0.983;0.927;0.915;0.948;0.953;0.98;0.967;0.98;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;10 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 19GS_A:TYR.7-.;19GS_A:PHE.8-.;19GS_A:VAL.10-.;19GS_A:ARG.11-.;19GS_A:GLY.12-.;19GS_A:ARG.13-.;19GS_A:CYS.14-.;19GS_A:LEU.17-.;19GS_A:TRP.38-.;19GS_A:GLN.39-.;19GS_A:LYS.44-.;19GS_A:CYS.47-.;19GS_A:TYR.49-.;19GS_A:GLY.50-.;19GS_A:GLN.51-.;19GS_A:LEU.52-.;19GS_A:PRO.53-.;19GS_A:LYS.54-.;19GS_A:TYR.63-.;19GS_A:GLN.64-.;19GS_A:SER.65-.;19GS_A:ASN.66-.;19GS_A:THR.67-.;19GS_A:ILE.68-.;19GS_A:GLU.97-.;19GS_A:ARG.100-.;19GS_A:CYS.101-.;19GS_A:ILE.104-.;19GS_A:TYR.108-.;19GS_A:GLY.205-.;19GS_B:ASP.94-.;19GS_B:GLY.95-.;19GS_B:GLU.97-.;19GS_B:ASP.98-.;19GS_B:LYS.102-. 0.0 0.0 1.0 0.0 0.0 False True D . 3.0 20.0 20.0 20.0 False 19.01;19.33;16.64;11.54;17.25;21.62;24.49;26.27;26.58;27.27;27.11;27.49;24.12;27.7;30.01;29.19;30.41;33.45;33.72;35.63 19.010000228881836;19.329999923706055;16.64000129699707;11.539999961853027;17.25;21.6200008392334;24.489999771118164;26.270000457763672;26.579999923706055;27.270000457763672;27.110000610351562;27.489999771118164;24.1200008392334;27.700000762939453;30.010000228881836;29.190000534057617;30.40999984741211;33.45000076293945;33.720001220703125;35.62999725341797 14.5600004196167;15.135000228881836;14.710000038146973;14.720000267028809;14.390000343322754;15.720000267028809;16.240001678466797;17.030000686645508;19.010000228881836;18.664999961853027;21.440000534057617;24.80500030517578;23.364999771118164;19.660000801086426;17.21000099182129;26.5600004196167;26.989999771118164;26.270000457763672;27.050000190734863;26.540000915527344 True 20.0 20.0 0.0 0.1787407398223877 1.1228456497192385 1.9 0.249 0.212 16.86 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.11 5.53 3697.0 2.414187791895344 19.94859644690208 17.020000457763672 1.9 1.9 3.5 19GS True 0.037 False False 19GS_GSH_D 19gs 1997-12-14 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 19gs__1__1.A__1.C_1.D 19gs 1 holo 30 12 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D A;A 2;3 19gs__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.27735;8.279250000000001;26.962849999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 11 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.I A;A 2;5 1.A_65_63;1.A_44_42;1.A_66_64;1.A_64_62;1.A_52_50;1.A_13_11;1.A_51_49 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_108_106;1.B_94_92;1.B_98_96 14.0 0.71 18.0 0.59 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['26.98', '77.42'] ['18.57', '39.97'] ['6.08', '4.81'] ['2.56', '3.45'] ['-40.41', '-160.40'] ['HB22', 'HB22', 'HB22', 'HB22', 'SG2', 'SG2', 'SG2', 'SG2', 'CB2', 'CB2', 'CB2', 'CB2', 'HA2', 'HA2', 'HA2', 'HN3', 'HN3', 'OE1', 'OE1', 'N3', 'N3', 'N3', 'CA2', 'CA2', 'CA2', 'HA32'] ['1.42', '1.54', '2.46', '2.52', '2.39', '2.19', '2.50', '3.01', '2.12', '2.39', '2.57', '3.06', '1.73', '1.86', '2.24', '1.62', '1.84', '2.25', '2.37', '2.37', '2.59', '3.08', '2.58', '2.78', '2.95', '2.60'] ['1.48', '1.36', '0.70', '0.65', '1.36', '1.31', '0.97', '0.73', '1.27', '0.94', '0.78', '0.58', '1.18', '1.06', '0.68', '1.11', '0.90', '1.10', '0.73', '0.87', '0.59', '0.42', '0.81', '0.60', '0.44', '0.57'] ['0', '4', '36', '44', '3', '5', '16', '32', '6', '18', '29', '59', '9', '13', '39', '11', '19', '12', '34', '22', '56', '109', '23', '55', '100', '62'] yes 0.0 26.0 Fail GSH -469746 30 19GS__G__GSH 0.443 0.455 29.06 0.5 20.0 1.0 B 211.0 G 3.0 . True 0.148;0.103;0.132;0.095;0.092;0.08;0.115;0.091;0.1;0.107;0.15;0.093;0.112;0.245;0.303;0.172;0.091;0.089;0.12;0.149;0.083;0.085;0.105;0.11;0.131;0.117;0.11;0.097;0.091;0.153;0.158;0.096;0.126;0.117;0.117 0.464;0.016;-0.131;-0.381;-0.787;-0.525;0.23;-0.382;-0.489;0.088;0.285;0.018;-0.004;3.642;2.71;0.377;-0.033;-0.319;0.32;0.318;-0.653;-0.38;-0.598;0.163;0.039;0.142;-0.078;-0.166;-0.479;0.165;0.409;0.093;0.32;0.323;0.266 0.965;0.981;0.976;0.968;0.966;0.962;0.939;0.945;0.93;0.964;0.946;0.971;0.966;0.907;0.778;0.872;0.967;0.942;0.931;0.878;0.96;0.965;0.938;0.92;0.949;0.972;0.976;0.979;0.979;0.967;0.975;0.965;0.92;0.925;0.928 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.6;10.52;8.91;9.79;14.04;15.73;19.37;18.07;9.46;9.68;8.3;8.86;9.44;7.82;8.03;9.61;10.43;13.05;15.18;14.07;15.18;11.58;10.88;10.84;11.52;13.36;16.62;18.04;19.48;12.11;14.65;15.08;14.32;16.64;22.3;22.85;24.01;29.67;12.9;13.23;14.95;15.06;14.25;15.45;13.93;12.42;13.79;12.6;13.26;12.89;16.91;19.57;19.23;19.63;21.53;27.92;28.27;27.27;28.13;26.55;27.29;19.46;15.2;14.07;14.15;16.95;15.37;18.48;12.18;14.51;11.87;12.51;12.21;16.16;17.0;22.84;20.64;20.37;22.76;12.25;13.38;13.83;12.49;14.3;11.4;11.45;12.34;12.71;13.56;14.04;17.1;16.89;13.49;17.32;11.72;9.91;9.29;10.22;11.79;15.23;8.94;9.61;7.64;9.66;9.12;9.69;7.05;12.69;40.12;39.29;40.64;38.99;36.56;33.16;34.35;30.1;32.19;29.44;26.76;26.87;24.74;24.82;42.08;43.85;44.69;46.69;44.72;47.44;51.06;53.13;51.12;26.24;24.64;26.08;25.47;22.86;24.3;26.34;29.39;32.74;19.22;18.28;17.47;17.46;18.21;22.61;18.98;17.66;17.51;17.55;17.66;16.17;16.3;15.05;13.78;15.67;14.98;13.46;18.03;18.98;21.14;21.26;21.65;23.44;21.59;21.86;24.92;34.18;39.15;41.46;44.65;20.37;18.62;17.77;20.18;18.82;18.96;18.89;17.33;17.12;15.91;17.2;17.12;16.57;12.98;17.07;16.52;15.56;16.81;17.8;18.4;17.29;20.52;20.95;22.03;15.98;16.34;16.05;16.83;18.03;19.07;20.93;19.89;20.48;20.99;20.57;20.23;16.38;15.27;11.86;9.45;17.61;23.48;29.68;31.2;29.3;11.7;12.8;11.23;10.59;7.62;10.62;9.91;9.12;9.91;9.74;9.72;9.87;10.99;10.89;10.82;9.6;8.81;9.58;9.72;12.18;11.75;9.39;10.57;8.91;9.94;10.56;8.68;10.18;9.28;10.15;8.88;8.92;9.95;9.63;13.39;16.6;14.38;17.94;10.15;11.38;13.41;14.91;9.16;10.63;8.53;15.14;15.19;13.31;13.44;11.98;14.13;13.71;13.24;12.63;17.03;17.59;17.95;18.26;18.38;15.33;15.14;16.9;13.41;22.32;23.67;26.44;29.05;19.6;19.79;19.71;20.34;17.26;19.99;20.12;20.79;21.54;24.69;26.12;29.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 19GS_A:ASP.94-.;19GS_A:GLY.95-.;19GS_A:GLU.97-.;19GS_A:ASP.98-.;19GS_A:LYS.102-.;19GS_B:TYR.7-.;19GS_B:PHE.8-.;19GS_B:VAL.10-.;19GS_B:ARG.11-.;19GS_B:GLY.12-.;19GS_B:ARG.13-.;19GS_B:CYS.14-.;19GS_B:LEU.17-.;19GS_B:TRP.38-.;19GS_B:GLN.39-.;19GS_B:LYS.44-.;19GS_B:CYS.47-.;19GS_B:TYR.49-.;19GS_B:GLY.50-.;19GS_B:GLN.51-.;19GS_B:LEU.52-.;19GS_B:PRO.53-.;19GS_B:LYS.54-.;19GS_B:TYR.63-.;19GS_B:GLN.64-.;19GS_B:SER.65-.;19GS_B:ASN.66-.;19GS_B:THR.67-.;19GS_B:ILE.68-.;19GS_B:GLU.97-.;19GS_B:ARG.100-.;19GS_B:CYS.101-.;19GS_B:ILE.104-.;19GS_B:TYR.108-.;19GS_B:GLY.205-. 0.0 0.0 1.0 0.0 0.0 False True G . 3.0 20.0 20.0 20.0 False 26.46;25.78;23.06;17.52;23.47;26.36;28.24;29.5;30.11;30.03;31.63;30.44;28.78;33.23;38.8;30.53;30.6;32.2;31.49;33.03 26.459999084472656;25.780000686645508;23.059999465942383;17.520000457763672;23.469999313354492;26.35999870300293;28.240001678466797;29.5;30.110000610351562;30.030000686645508;31.630001068115234;30.440000534057617;28.780000686645508;33.22999954223633;38.79999923706055;30.530000686645508;30.600000381469727;32.20000076293945;31.489999771118164;33.029998779296875 16.725000381469727;17.520000457763672;16.889999389648438;16.889999389648438;16.359999656677246;18.040000915527344;18.6200008392334;21.14000129699707;21.809999465942383;21.649999618530273;24.81999969482422;26.65499973297119;24.869999885559082;21.85999870300293;20.1200008392334;28.240001678466797;29.440000534057617;28.240001678466797;29.47000026702881;28.240001678466797 True 20.0 20.0 0.0 0.1883323192596435 1.1228456497192385 1.9 0.249 0.212 16.86 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.11 5.53 3697.0 2.414187791895344 19.94859644690208 17.020000457763672 1.9 1.9 3.5 19GS True 0.037 False False 19GS_GSH_G 19gs 1997-12-14 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 19gs__1__1.B__1.F_1.G 19gs 1 holo 30 14 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.F;1.G B;B 2;3 19gs__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.228550000000002;15.175899999999999;5.41305 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 13 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.J;1.F B;B 5;2 1.B_44_42;1.B_64_62;1.B_13_11;1.B_65_63;1.B_52_50;1.B_51_49;1.B_66_64 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_108_106 14.0 0.72 18.0 0.59 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['25.50'] ['18.57'] ['4.60'] ['2.56'] ['-41.90'] ['HB22', 'HB22', 'HB22', 'HB22', 'CB2', 'CB2', 'HA2', 'HA2', 'HA2', 'HN3', 'HN3', 'OE1', 'OE1', 'N3', 'N3', 'CA2', 'CA2', 'CA2', 'SG2', 'HA32'] ['1.45', '1.51', '2.53', '2.62', '2.12', '2.37', '1.73', '1.86', '2.20', '1.61', '1.85', '2.34', '2.38', '2.35', '2.60', '2.59', '2.79', '2.92', '3.17', '2.65'] ['1.46', '1.36', '0.64', '0.54', '1.26', '0.95', '1.18', '1.03', '0.70', '1.13', '0.88', '1.00', '0.72', '0.89', '0.62', '0.81', '0.58', '0.46', '0.55', '0.52'] ['1', '2', '47', '76', '7', '17', '8', '14', '37', '10', '21', '15', '35', '20', '52', '24', '60', '95', '71', '85'] yes 0.0 20.0 Fail GSH -472079 120 5UGW__B__GSH 0.667 0.261 95.86 1.0 20.0 1.0 A 1201.0 B 2.0 . True 0.144;0.202;0.104;0.127;0.234;0.222;0.166;0.139;0.115;0.166;0.227;0.174;0.165;0.123;0.165;0.19;0.144;0.131;0.143;0.153;0.134;0.187;0.186 -0.267;0.915;-0.582;-0.511;1.026;0.601;0.37;0.051;-0.225;0.492;1.494;0.517;0.113;-0.133;0.625;0.394;0.145;-0.103;0.222;0.734;-0.109;0.757;0.416 0.924;0.853;0.975;0.947;0.922;0.956;0.971;0.956;0.981;0.969;0.928;0.967;0.926;0.981;0.944;0.911;0.967;0.971;0.945;0.928;0.982;0.968;0.909 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 59.71;61.1;60.18;58.78;65.77;71.98;77.51;78.43;81.81;86.87;83.04;60.23;60.99;56.5;56.92;62.09;67.51;71.16;68.72;52.77;49.97;47.95;45.39;49.53;51.69;50.57;45.56;43.17;45.83;47.54;43.3;44.37;44.96;42.08;41.35;42.87;39.87;38.85;48.57;51.64;51.52;50.59;56.03;64.22;68.68;74.3;76.5;73.86;80.4;49.49;52.28;48.87;48.8;54.91;62.53;65.48;68.33;67.64;43.38;43.54;42.17;40.15;46.53;48.52;47.72;53.35;38.66;39.61;38.47;36.99;39.06;41.74;40.86;42.78;43.09;46.54;43.77;36.13;35.16;35.19;37.44;36.91;38.16;38.36;41.41;38.59;38.81;41.01;37.77;41.0;41.24;44.36;43.15;46.15;45.06;47.09;41.08;41.18;40.55;39.62;44.2;49.38;49.83;47.19;39.2;39.96;40.75;40.46;43.02;49.41;48.94;47.03;47.73;39.86;39.33;40.04;38.99;41.05;40.92;41.2;40.45;41.54;45.06;49.05;52.1;50.73;53.7;55.26;55.9;59.87;40.29;40.34;39.62;40.38;39.91;44.07;47.21;50.42;50.72;54.72;52.08;39.65;40.45;40.58;36.67;41.85;42.74;43.06;42.09;43.05;44.38;43.44;41.9;42.66;44.66;45.79;44.12;45.28;46.14;42.65;46.9;45.33;46.0;43.96;45.24;43.46;47.13;45.62;44.74;45.75;43.68;48.0;59.86;44.09;44.47;45.28;44.43;42.92;41.14;40.17;46.67;44.91;45.79;47.2;45.18;48.01;47.33;45.97;46.68;48.33;48.44;52.78;52.44;60.71;67.53;70.87;65.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;12;12;10;9;12;5;8;9;9;10;6;13;12;12;11;6;7;8;9;10 11;8;8;11;11;9;8;11;4;7;8;8;9;5;12;11;11;10;5;6;7;8;9 11;8;8;11;11;9;8;11;4;7;8;8;9;5;12;11;11;10;5;6;7;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5UGW_A:ARG.11-.;5UGW_A:ASN.12-.;5UGW_A:MET.13-.;5UGW_A:ARG.14-.;5UGW_A:ARG.15-.;5UGW_A:LYS.16-.;5UGW_A:LEU.17-.;5UGW_A:PHE.18-.;5UGW_A:GLY.19-.;5UGW_A:VAL.20-.;5UGW_A:LEU.49-.;5UGW_A:LEU.50-.;5UGW_A:GLN.51-.;5UGW_A:ALA.52-.;5UGW_A:TYR.53-.;5UGW_A:ARG.54-.;5UGW_A:PHE.55-.;5UGW_A:HIS.56-.;5UGW_A:ALA.57-.;5UGW_A:CYS.58-.;5UGW_A:VAL.59-.;5UGW_A:LEU.60-.;5UGW_A:GLN.61-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 84.4;84.54;84.38;79.15;77.98;87.85;90.57;94.48;94.24;101.2;103.36;106.95;110.09;99.52;97.78;107.5;104.08;103.22;104.01;101.95 84.4000015258789;84.54000091552734;84.3800048828125;79.1500015258789;77.9800033569336;87.85000610351562;90.56999969482422;94.4800033569336;94.23999786376953;101.19999694824219;103.36000061035156;106.95000457763672;110.08999633789062;99.5199966430664;97.77999877929688;107.5;104.08000183105469;103.2199935913086;104.01000213623047;101.95000457763672 57.85000228881836;52.525001525878906;51.86000061035156;53.84000015258789;50.42000198364258;51.63999938964844;51.1200008392334;54.720001220703125;56.029998779296875;62.099998474121094;62.529998779296875;65.47000122070312;75.01000213623047;53.58000183105469;50.42000198364258;65.47500228881836;69.60000228881836;67.63999938964844;68.7199935913086;62.09000015258789 False 20.0 20.0 0.0 0.0966174602508544 0.1964719295501709 2.31 0.21 0.2 7.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 8.86 1300.0 1.7832526978077292 61.14874617356521 54.86499977111816 2.31 2.3 2.19 5UGW True 0.0099999999999999 False False 5UGW_GSH_B 5ugw 2017-01-10 monomeric X-RAY DIFFRACTION TRANSFERASE 2.31 5ugw__1__1.A__1.B 5ugw 1 artifact 9 4 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.B A 2 5ugw__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -45.4162;32.276450000000004;150.6095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 9 4 1.A_54_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_54_type:hydrophobic_contacts;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A_16_8;1.A_15_7;1.A_54_46 1.A_12_4;1.A_15_7;1.A_16_8;1.A_50_42;1.A_53_45;1.A_54_46;1.A_57_49;1.A_58_50;1.A_61_53 15.0 0.33 12.0 0.96 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['40', '367', '928', '1831', '89', '89', '117', '116', '1178', '1624', '348'] ['54.41', '45.75', '64.43', '67.60', '99.77', '98.42', '57.26', '53.93', '63.79', '64.91', '42.85'] ['27.11', '26.56', '3.94', '3.49', '33.69', '35.04', '6.36', '9.31', '4.63', '4.31', '19.09'] ['13.07', '1.52', '43.14', '40.24', '19.91', '19.86', '41.43', '37.85', '24.62', '4.29', '0.06'] ['0.00', '2.18', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.06', '4.02'] ['143.23', '91.23', '109.27', '-73.43', '-165.78', '14.90', '-121.94', '108.00', '-109.87', '70.83', '145.01'] ['HG13', 'CG1'] ['1.67', '2.20'] ['0.59', '0.55'] ['5', '6'] Fail GSH -472080 121 5UGW__C__GSH 0.77 0.234 82.27 1.0 20.0 1.0 A 1202.0 C 2.0 . True 0.127;0.139;0.155;0.178;0.196;0.199;0.12;0.126;0.143;0.131;0.159;0.108;0.222;0.109;0.134;0.142;0.14;0.201;0.174;0.365;0.481 -0.511;0.051;0.168;0.221;0.923;0.294;0.032;-0.186;0.136;-0.274;0.428;-0.535;0.936;-0.439;-0.109;0.141;-0.042;0.32;0.517;3.993;6.237 0.947;0.956;0.983;0.927;0.958;0.923;0.956;0.975;0.955;0.961;0.941;0.949;0.931;0.943;0.985;0.952;0.958;0.975;0.967;0.737;0.875 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.17;45.83;47.54;43.3;44.37;44.96;42.08;41.35;42.87;39.87;38.85;38.66;39.61;38.47;36.99;39.06;41.74;40.86;42.78;43.09;46.54;43.77;40.09;39.91;37.94;40.92;42.11;43.82;44.24;44.5;38.83;43.32;40.71;43.31;46.17;50.64;53.12;59.27;60.47;60.1;61.0;40.95;41.53;40.3;38.29;44.66;50.98;48.98;51.08;39.39;41.28;42.4;43.95;44.23;49.24;53.41;56.9;57.31;42.76;41.64;41.98;41.86;45.18;56.57;42.53;39.67;40.56;42.71;40.92;41.37;41.77;41.23;42.87;43.41;38.98;39.69;41.65;42.16;39.31;39.69;41.7;42.55;42.93;45.11;45.74;45.59;45.28;47.49;42.3;39.61;42.05;43.71;41.15;41.8;44.15;40.64;43.53;43.44;43.09;58.0;56.53;56.03;55.73;51.28;51.8;55.7;48.17;61.11;62.5;58.93;57.73;66.19;74.34;77.97;81.47;83.6;55.06;49.89;50.12;49.23;49.86;49.9;48.6;49.05;46.93;47.41;44.75;44.39;42.92;40.66;52.79;52.26;50.33;50.51;56.56;57.32;57.18;47.57;47.47;46.46;46.82;45.97;45.37;46.19;42.78;43.62;44.51;42.97;44.63;49.16;51.01;59.24;62.12;67.61;41.08;41.18;40.55;39.62;44.2;49.38;49.83;47.19;103.96;108.9;110.58;113.97;110.17;110.03;107.39;107.05;105.94;106.49;101.49;101.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;9;12;9;10;7;11;7;9;12;9;10;8;8;8;9;10;9;8;6 11;11;8;11;8;9;6;10;6;8;11;8;9;7;7;7;8;9;8;7;5 11;11;8;11;8;9;6;10;6;8;11;8;9;7;7;7;8;9;8;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5UGW_A:ARG.14-.;5UGW_A:PHE.18-.;5UGW_A:LEU.21-.;5UGW_A:ARG.22-.;5UGW_A:LEU.23-.;5UGW_A:LYS.24-.;5UGW_A:CYS.25-.;5UGW_A:HIS.26-.;5UGW_A:SER.27-.;5UGW_A:LEU.28-.;5UGW_A:PHE.29-.;5UGW_A:ASN.35-.;5UGW_A:GLN.38-.;5UGW_A:THR.39-.;5UGW_A:VAL.40-.;5UGW_A:THR.42-.;5UGW_A:ASN.43-.;5UGW_A:LYS.46-.;5UGW_A:LEU.50-.;5UGW_A:PRO.164-.;5UGW_A:ALA.165-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 87.11;87.47;87.41;86.08;87.82;85.05;81.82;81.96;86.62;78.07;77.68;78.99;76.81;75.11;69.55;82.04;84.5;84.67;85.37;81.25 87.11000061035156;87.47000122070312;87.41000366210938;86.08000183105469;87.81999969482422;85.05000305175781;81.81999969482422;81.95999908447266;86.6199951171875;78.06999969482422;77.68000030517578;78.98999786376953;76.81000518798828;75.11000061035156;69.55000305175781;82.04000091552734;84.5;84.66999816894531;85.37000274658203;81.25 47.52000045776367;47.56999969482422;50.010000228881836;50.5099983215332;50.70000076293945;67.61000061035156;56.56999969482422;59.670000076293945;69.55000305175781;48.41499900817871;49.15999984741211;53.119998931884766;49.89999961853027;46.16999816894531;43.739999771118164;62.119998931884766;68.58000183105469;68.58000183105469;62.119998931884766;61.55999946594238 False 20.0 20.0 0.0 0.0902304649353027 0.1964719295501709 2.31 0.21 0.2 7.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 8.86 1300.0 1.7832526978077292 61.14874617356521 54.86499977111816 2.31 2.3 2.19 5UGW True 0.0099999999999999 False False 5UGW_GSH_C 5ugw 2017-01-10 monomeric X-RAY DIFFRACTION TRANSFERASE 2.31 5ugw__1__1.A__1.C 5ugw 1 artifact 8 4 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.C A 2 5ugw__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -36.52589999999999;38.75145;168.7079 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 8 4 1.A_43_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_43_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_22_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A A 1 175 Pfam__PF21399,UniProt__O14746-2,UniProt__O14746-4,UniProt__O14746-3,UniProt__O14746,UniProt__O14746-1 1.A_22_14;1.A_46_38;1.A_43_35 1.A_22_14;1.A_25_17;1.A_26_18;1.A_29_21;1.A_39_31;1.A_42_34;1.A_43_35;1.A_46_38 15.0 0.4 12.0 0.97 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CB2,CA2,N2,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['367', '928', '1831', '257', '1178', '1624'] ['52.11', '56.96', '58.41', '82.29', '71.98', '71.68'] ['9.08', '4.28', '4.04', '34.37', '4.24', '4.07'] ['0.98', '35.64', '31.00', '1.66', '32.87', '11.09'] ['0.54', '0.00', '0.00', '0.39', '0.00', '0.00'] ['113.88', '116.78', '-64.18', '-44.42', '-101.62', '77.63'] ['HB22'] ['2.49'] ['0.47'] ['10'] Fail GSH -483792 56 3QAG__B__GSH 0.934 0.117 35.2 1.0 20.0 1.0 A 1001.0 B 2.0 . True 0.075;0.07;0.064;0.064;0.055;0.107;0.063;0.092;0.079;0.109;0.064;0.079;0.078;0.079;0.134;0.112;0.138;0.101;0.104;0.18;0.181;0.115;0.103;0.078;0.065;0.094;0.068;0.066;0.111;0.115;0.164;0.097;0.089;0.11;0.117 -0.903;-0.891;-1.073;-1.163;-1.153;-0.196;-1.156;-0.515;-0.755;-0.567;-1.026;-1.006;-0.81;-0.998;-0.198;-0.684;0.429;-0.353;-0.337;1.233;1.108;-0.152;-0.514;-0.704;-1.183;-0.501;-0.925;-1.163;-0.35;-0.02;0.029;-0.394;-0.863;-0.213;nan 0.971;0.978;0.982;0.967;0.984;0.965;0.973;0.954;0.972;0.963;0.974;0.971;0.957;0.948;0.923;0.927;0.966;0.934;0.951;0.758;0.97;0.923;0.97;0.968;0.982;0.927;0.968;0.967;0.961;0.972;0.816;0.97;0.972;0.929;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.51;25.34;24.5;22.76;25.99;26.9;29.49;28.55;28.79;30.08;30.42;32.83;24.27;24.78;24.9;26.06;23.74;24.58;25.41;25.85;25.57;23.93;26.31;28.8;30.92;33.23;25.71;26.26;25.6;26.28;27.47;27.68;28.7;29.02;29.43;29.38;29.93;24.9;23.92;22.58;21.56;24.44;25.63;22.46;21.73;21.37;20.48;22.15;22.54;23.03;20.89;21.02;21.32;21.38;20.91;21.33;21.43;21.09;21.99;22.96;24.14;23.78;21.3;22.2;22.16;22.65;22.27;25.37;22.2;23.48;23.38;25.67;22.68;25.22;27.16;26.46;27.39;25.95;23.65;23.74;24.45;23.73;24.3;24.77;23.72;22.97;22.72;21.17;23.09;24.0;25.43;25.16;25.64;25.89;28.59;28.58;26.28;27.17;27.05;26.7;26.89;26.77;28.19;27.63;28.43;28.86;29.11;29.67;30.05;30.86;30.95;31.09;28.43;29.07;30.89;31.8;27.58;27.42;26.87;27.78;32.12;35.02;36.48;37.72;35.91;39.47;43.47;48.0;50.99;52.37;53.31;36.34;35.5;36.42;38.07;34.73;34.0;33.12;33.06;34.13;34.62;32.8;32.92;31.72;30.75;28.94;28.26;26.71;24.66;24.81;24.03;23.75;34.62;35.73;36.13;36.36;37.72;39.43;42.91;40.94;44.32;41.28;43.08;45.43;32.06;31.68;33.15;33.16;30.35;30.12;30.66;29.94;30.47;30.17;34.75;35.35;34.11;34.24;35.15;38.09;40.17;38.47;42.89;41.62;43.03;32.92;32.33;30.54;30.81;29.42;28.16;26.65;26.17;28.51;30.74;32.76;32.89;34.06;34.49;24.65;23.9;23.07;23.1;22.98;23.85;24.64;23.18;22.46;23.23;23.93;24.99;22.28;22.19;22.26;24.18;24.97;25.3;24.94;25.93;27.15;25.28;30.12;29.59;29.54;30.44;29.23;29.58;30.09;28.88;30.7;31.15;31.63;33.66;26.63;25.72;26.01;26.31;24.38;23.67;26.33;26.48;27.15;27.19;27.49;27.39;26.0;26.7;27.51;27.4;27.99;27.96;28.17;28.58;28.42;26.71;26.62;26.99;26.94;26.12;32.81;34.76;36.93;38.03;33.9;37.15;40.65;43.5;42.46;23.11;23.55;23.98;24.35;23.49;23.5;25.13;22.15;24.23;22.95;20.83;22.25;22.31;21.95;23.37;24.16;25.68;26.84;23.15;22.65;24.17;23.54;24.73;21.05;24.48;36.51;36.58;37.17;37.23;36.7;37.19;39.08;37.28;39.83;38.13;38.95;57.46;58.51;58.03;57.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;B;A;.;.;.;.;. 13;7;9;12;7;8;13;7;11;12;8;9;9;9;12;10;13;13;11;12;5;11;9;8;8;13;7;8;9;6;10;15;12;12;4 12;6;8;11;6;7;12;6;10;11;7;8;8;8;11;9;12;12;10;11;4;10;8;7;7;12;6;7;8;5;9;14;11;11;4 12;6;8;11;6;7;12;6;10;11;7;8;8;8;11;9;12;12;10;11;4;10;8;7;7;12;6;7;8;5;9;14;11;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3QAG_A:TYR.27-.;3QAG_A:SER.28-.;3QAG_A:MET.29-.;3QAG_A:PHE.31-.;3QAG_A:CYS.32-.;3QAG_A:PRO.33-.;3QAG_A:TYR.34-.;3QAG_A:SER.35-.;3QAG_A:HIS.36-.;3QAG_A:ARG.37-.;3QAG_A:THR.38-.;3QAG_A:ILE.54-.;3QAG_A:ASN.55-.;3QAG_A:LEU.56-.;3QAG_A:ARG.57-.;3QAG_A:LYS.59-.;3QAG_A:TYR.63-.;3QAG_A:TYR.64-.;3QAG_A:HIS.67-.;3QAG_A:PHE.69-.;3QAG_A:GLY.70-.;3QAG_A:HIS.71-.;3QAG_A:ILE.72-.;3QAG_A:PRO.73-.;3QAG_A:VAL.74-.;3QAG_A:TYR.84-.;3QAG_A:SER.86-.;3QAG_A:VAL.87-.;3QAG_A:ILE.88-.;3QAG_A:ALA.89-.;3QAG_A:LYS.128-.;3QAG_A:TRP.181-.;3QAG_A:ARG.184-.;3QAG_A:PHE.238-.;3QAG_E:EDO..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 33.47;33.93;33.64;34.6;32.0;33.18;33.84;34.25;34.41;33.18;33.59;34.31;33.22;32.85;34.15;35.88;38.93;41.11;42.38;41.01 33.470001220703125;33.93000030517578;33.63999938964844;34.599998474121094;32.0;33.18000030517578;33.84000015258789;34.25;34.40999984741211;33.18000030517578;33.59000015258789;34.30999755859375;33.220001220703125;32.849998474121094;34.14999771118164;35.880001068115234;38.93000030517578;41.1099967956543;42.380001068115234;41.0099983215332 28.889999389648438;27.969999313354492;26.309999465942383;26.145000457763672;25.720001220703125;27.869998931884766;27.869998931884766;26.630001068115234;31.8100004196167;25.975000381469727;27.579999923706055;30.77500057220459;30.030000686645508;26.225000381469727;25.13499927520752;32.80500030517578;32.88999938964844;32.9900016784668;33.59000015258789;33.18000030517578 False 20.0 20.0 0.0 0.1811280250549316 0.4474010467529297 2.0 0.2651 0.224 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.92 3.36 2102.0 1.063067987832468 36.43444125223503 34.75 2.0 2.0 4.6 3QAG True 0.0411 False True 3QAG_GSH_B 3qag 2011-01-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.0 3qag__1__1.A__1.B 3qag 1 artifact 18 11 1.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 1.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 1.B A 2 3qag__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 4.249699999999999;18.6713;19.3542 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 18 11 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_37_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_34_type:hydrophobic_contacts;1.A_34_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_71_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 1.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 1.F A 5 1.A_59_57;1.A_37_35;1.A_85_83;1.A_34_32;1.A_72_70;1.A_86_84;1.A_71_69 1.A_29_27;1.A_31_29;1.A_32_30;1.A_33_31;1.A_34_32;1.A_35_33;1.A_37_35;1.A_56_54;1.A_59_57;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_73_71;1.A_84_82;1.A_85_83;1.A_86_84;1.A_87_85 14.0 3.04 18.0 1.28 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.11', '8.64'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.10', '0.00', '0.02'] ['2.62', '-2.22', '2.00'] ['122.31', '119.05', '119.69'] Pass GSH -483796 60 3QAG__B__GSH 0.934 0.117 35.2 1.0 20.0 1.0 A 1001.0 B 2.0 . True 0.075;0.07;0.064;0.064;0.055;0.107;0.063;0.092;0.079;0.109;0.064;0.079;0.078;0.079;0.134;0.112;0.138;0.101;0.104;0.18;0.181;0.115;0.103;0.078;0.065;0.094;0.068;0.066;0.111;0.115;0.164;0.097;0.089;0.11;0.117 -0.903;-0.891;-1.073;-1.163;-1.153;-0.196;-1.156;-0.515;-0.755;-0.567;-1.026;-1.006;-0.81;-0.998;-0.198;-0.684;0.429;-0.353;-0.337;1.233;1.108;-0.152;-0.514;-0.704;-1.183;-0.501;-0.925;-1.163;-0.35;-0.02;0.029;-0.394;-0.863;-0.213;nan 0.971;0.978;0.982;0.967;0.984;0.965;0.973;0.954;0.972;0.963;0.974;0.971;0.957;0.948;0.923;0.927;0.966;0.934;0.951;0.758;0.97;0.923;0.97;0.968;0.982;0.927;0.968;0.967;0.961;0.972;0.816;0.97;0.972;0.929;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.51;25.34;24.5;22.76;25.99;26.9;29.49;28.55;28.79;30.08;30.42;32.83;24.27;24.78;24.9;26.06;23.74;24.58;25.41;25.85;25.57;23.93;26.31;28.8;30.92;33.23;25.71;26.26;25.6;26.28;27.47;27.68;28.7;29.02;29.43;29.38;29.93;24.9;23.92;22.58;21.56;24.44;25.63;22.46;21.73;21.37;20.48;22.15;22.54;23.03;20.89;21.02;21.32;21.38;20.91;21.33;21.43;21.09;21.99;22.96;24.14;23.78;21.3;22.2;22.16;22.65;22.27;25.37;22.2;23.48;23.38;25.67;22.68;25.22;27.16;26.46;27.39;25.95;23.65;23.74;24.45;23.73;24.3;24.77;23.72;22.97;22.72;21.17;23.09;24.0;25.43;25.16;25.64;25.89;28.59;28.58;26.28;27.17;27.05;26.7;26.89;26.77;28.19;27.63;28.43;28.86;29.11;29.67;30.05;30.86;30.95;31.09;28.43;29.07;30.89;31.8;27.58;27.42;26.87;27.78;32.12;35.02;36.48;37.72;35.91;39.47;43.47;48.0;50.99;52.37;53.31;36.34;35.5;36.42;38.07;34.73;34.0;33.12;33.06;34.13;34.62;32.8;32.92;31.72;30.75;28.94;28.26;26.71;24.66;24.81;24.03;23.75;34.62;35.73;36.13;36.36;37.72;39.43;42.91;40.94;44.32;41.28;43.08;45.43;32.06;31.68;33.15;33.16;30.35;30.12;30.66;29.94;30.47;30.17;34.75;35.35;34.11;34.24;35.15;38.09;40.17;38.47;42.89;41.62;43.03;32.92;32.33;30.54;30.81;29.42;28.16;26.65;26.17;28.51;30.74;32.76;32.89;34.06;34.49;24.65;23.9;23.07;23.1;22.98;23.85;24.64;23.18;22.46;23.23;23.93;24.99;22.28;22.19;22.26;24.18;24.97;25.3;24.94;25.93;27.15;25.28;30.12;29.59;29.54;30.44;29.23;29.58;30.09;28.88;30.7;31.15;31.63;33.66;26.63;25.72;26.01;26.31;24.38;23.67;26.33;26.48;27.15;27.19;27.49;27.39;26.0;26.7;27.51;27.4;27.99;27.96;28.17;28.58;28.42;26.71;26.62;26.99;26.94;26.12;32.81;34.76;36.93;38.03;33.9;37.15;40.65;43.5;42.46;23.11;23.55;23.98;24.35;23.49;23.5;25.13;22.15;24.23;22.95;20.83;22.25;22.31;21.95;23.37;24.16;25.68;26.84;23.15;22.65;24.17;23.54;24.73;21.05;24.48;36.51;36.58;37.17;37.23;36.7;37.19;39.08;37.28;39.83;38.13;38.95;57.46;58.51;58.03;57.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;B;A;.;.;.;.;. 13;7;9;12;7;8;13;7;11;12;8;9;9;9;12;10;13;13;11;12;5;11;9;8;8;13;7;8;9;6;10;15;12;12;4 12;6;8;11;6;7;12;6;10;11;7;8;8;8;11;9;12;12;10;11;4;10;8;7;7;12;6;7;8;5;9;14;11;11;4 12;6;8;11;6;7;12;6;10;11;7;8;8;8;11;9;12;12;10;11;4;10;8;7;7;12;6;7;8;5;9;14;11;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3QAG_A:TYR.27-.;3QAG_A:SER.28-.;3QAG_A:MET.29-.;3QAG_A:PHE.31-.;3QAG_A:CYS.32-.;3QAG_A:PRO.33-.;3QAG_A:TYR.34-.;3QAG_A:SER.35-.;3QAG_A:HIS.36-.;3QAG_A:ARG.37-.;3QAG_A:THR.38-.;3QAG_A:ILE.54-.;3QAG_A:ASN.55-.;3QAG_A:LEU.56-.;3QAG_A:ARG.57-.;3QAG_A:LYS.59-.;3QAG_A:TYR.63-.;3QAG_A:TYR.64-.;3QAG_A:HIS.67-.;3QAG_A:PHE.69-.;3QAG_A:GLY.70-.;3QAG_A:HIS.71-.;3QAG_A:ILE.72-.;3QAG_A:PRO.73-.;3QAG_A:VAL.74-.;3QAG_A:TYR.84-.;3QAG_A:SER.86-.;3QAG_A:VAL.87-.;3QAG_A:ILE.88-.;3QAG_A:ALA.89-.;3QAG_A:LYS.128-.;3QAG_A:TRP.181-.;3QAG_A:ARG.184-.;3QAG_A:PHE.238-.;3QAG_E:EDO..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 33.47;33.93;33.64;34.6;32.0;33.18;33.84;34.25;34.41;33.18;33.59;34.31;33.22;32.85;34.15;35.88;38.93;41.11;42.38;41.01 33.470001220703125;33.93000030517578;33.63999938964844;34.599998474121094;32.0;33.18000030517578;33.84000015258789;34.25;34.40999984741211;33.18000030517578;33.59000015258789;34.30999755859375;33.220001220703125;32.849998474121094;34.14999771118164;35.880001068115234;38.93000030517578;41.1099967956543;42.380001068115234;41.0099983215332 28.889999389648438;27.969999313354492;26.309999465942383;26.145000457763672;25.720001220703125;27.869998931884766;27.869998931884766;26.630001068115234;31.8100004196167;25.975000381469727;27.579999923706055;30.77500057220459;30.030000686645508;26.225000381469727;25.13499927520752;32.80500030517578;32.88999938964844;32.9900016784668;33.59000015258789;33.18000030517578 False 20.0 20.0 0.0 0.1811280250549316 0.4474010467529297 2.0 0.2651 0.224 2.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.92 3.36 2102.0 1.063067987832468 36.43444125223503 34.75 2.0 2.0 4.6 3QAG True 0.0411 False True 3QAG_GSH_B 3qag 2011-01-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.0 3qag__1__2.A__2.B 3qag 1 artifact 18 10 2.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 2.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 2.B A 2 3qag__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 12.524049999999999;33.00275;39.3788 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 18 10 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_85_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_37_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_34_type:hydrophobic_contacts;2.A_71_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 2.A A 1 239 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q9H4Y5-2,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5 2.F A 5 2.A_86_84;2.A_34_32;2.A_59_57;2.A_71_69;2.A_72_70;2.A_37_35;2.A_85_83 2.A_29_27;2.A_31_29;2.A_32_30;2.A_33_31;2.A_34_32;2.A_35_33;2.A_37_35;2.A_56_54;2.A_59_57;2.A_69_67;2.A_70_68;2.A_71_69;2.A_72_70;2.A_73_71;2.A_84_82;2.A_85_83;2.A_86_84;2.A_87_85 14.0 3.04 18.0 1.28 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.11', '8.64'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.10', '0.00', '0.02'] ['2.62', '-2.22', '2.00'] ['122.31', '119.05', '119.69'] Pass GSH -492561 126 1DNC__D__GSH 0.969 0.072 21.56 1.0 20.0 1.0 A 1029.0 D 4.0 . True 0.077;0.09;0.115;0.111;0.086;0.082;0.063;0.068;0.073;0.08;0.062;0.066;0.048;0.09;0.058;0.061;0.074;0.049;0.054;0.049;0.051;0.069;0.05;0.06;0.057;0.083;0.07;0.044;0.049;0.061;0.04;0.059;0.052 -0.244;0.01;0.362;0.42;-0.068;-0.401;-0.595;-0.542;-0.369;-0.596;-0.895;-0.819;-0.811;0.01;-0.735;-0.576;-0.522;-0.927;-0.693;nan;-1.123;-0.498;-1.049;-0.976;-0.859;-0.32;-0.715;-1.039;-0.904;-0.968;-1.113;-0.945;nan 0.942;0.972;0.934;0.963;0.974;0.957;0.986;0.979;0.966;0.954;0.969;0.964;0.979;0.974;0.975;0.987;0.979;0.987;0.983;0.987;0.982;0.97;0.978;0.959;0.962;0.939;0.964;0.983;0.985;0.982;0.988;0.974;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.7;14.26;16.3;16.59;13.71;11.83;14.27;12.2;12.68;12.53;13.88;16.9;15.4;21.58;14.35;13.16;15.81;16.08;11.85;15.06;13.5;12.68;16.93;15.77;16.57;16.09;15.82;17.8;17.85;21.07;14.03;14.46;13.77;14.52;13.39;12.75;11.15;10.67;13.38;8.83;7.45;11.49;11.35;12.3;15.41;9.79;11.14;14.83;14.72;16.04;16.17;21.98;26.63;35.24;38.0;40.33;39.17;12.07;13.04;12.23;13.53;12.95;15.08;17.01;19.63;21.18;22.71;17.24;15.05;16.37;15.42;15.46;18.21;19.93;23.55;21.23;15.14;16.92;16.09;18.25;13.63;13.89;12.71;12.7;11.26;11.08;10.34;11.03;12.16;14.49;14.92;8.45;10.83;9.41;9.15;8.55;12.62;9.24;8.84;7.53;11.41;11.43;10.52;13.27;8.74;9.24;11.39;9.14;10.32;13.08;13.39;8.6;12.69;11.89;10.0;11.13;10.62;8.42;7.28;10.02;10.07;9.66;10.45;14.37;12.51;10.61;12.15;10.48;10.92;12.7;10.82;12.27;10.33;8.41;9.48;11.23;12.35;11.69;10.99;12.05;8.05;10.14;12.01;17.45;17.32;15.89;20.26;17.47;21.17;23.15;14.97;12.35;14.53;15.57;13.21;14.43;17.02;15.04;20.53;19.63;19.83;18.31;20.53;22.28;27.99;26.63;29.87;27.19;27.68;29.6;20.6;21.44;20.46;22.79;23.62;28.66;33.42;28.05;19.69;17.73;22.13;23.13;15.84;18.1;20.33;16.52;12.93;8.78;11.74;11.56;6.77;7.49;9.4;9.29;7.52;9.01;11.02;11.85;9.95;9.66;10.12;9.04;8.98;9.85;8.97;5.56;8.79;6.01;6.81;6.08;6.92;9.06;7.13;13.37;10.83;11.18;9.59;7.8;7.47;10.66;11.58;10.61;10.73;13.02;13.34;9.76;12.97;12.93;11.15;12.68;14.05;12.18;12.6;15.68;11.68;16.23;16.68;17.29;18.94;18.16;16.56;13.36;17.54;18.87;17.56;18.04;6.45;5.92;9.09;6.56;8.28;9.43;9.07;7.99;7.39;4.65;5.95;7.47;7.04;9.64;5.99;6.42;6.4;6.71;6.5;10.5;9.74;10.74;11.02;12.4;17.52;11.26;12.8;11.25;16.59;13.52;10.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;5;9;8;8;13;9;13;9;9;8;8;9;6;12;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;8;7;7;12;8;12;8;8;7;7;8;5;11;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;8;7;7;12;8;12;8;8;7;7;8;5;11;53 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1DNC_A:GLY.28-.;1DNC_A:GLY.29-.;1DNC_A:SER.30-.;1DNC_A:GLY.31-.;1DNC_A:GLY.32-.;1DNC_A:LEU.33-.;1DNC_A:ALA.34-.;1DNC_A:SER.35-.;1DNC_A:ALA.36-.;1DNC_A:ARG.37-.;1DNC_A:ARG.38-.;1DNC_A:LEU.54-.;1DNC_A:GLY.55-.;1DNC_A:GLY.56-.;1DNC_A:THR.57-.;1DNC_A:CYS.58-.;1DNC_A:VAL.59-.;1DNC_A:ASN.60-.;1DNC_A:GLY.62-.;1DNC_A:CSD.63-.;1DNC_A:VAL.64-.;1DNC_A:PRO.65-.;1DNC_A:TYR.106-.;1DNC_A:LEU.110-.;1DNC_A:TYR.114-.;1DNC_A:ASN.117-.;1DNC_A:LEU.118-.;1DNC_A:THR.339-.;1DNC_A:PRO.340-.;1DNC_A:ILE.343-.;1DNC_A:ALA.344-.;1DNC_A:ARG.347-.;1DNC_C:FAD..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 25.69;26.93;31.11;30.45;26.34;22.65;18.14;17.06;15.18;16.63;13.48;18.82;21.99;12.92;14.49;16.99;22.15;25.44;28.13;26.55 25.690000534057617;26.93000030517578;31.110000610351562;30.44999885559082;26.34000015258789;22.649999618530273;18.14000129699707;17.059999465942383;15.180000305175781;16.630001068115234;13.479999542236328;18.81999969482422;21.989999771118164;12.920000076293945;14.489999771118164;16.989999771118164;22.149999618530273;25.440000534057617;28.130001068115234;26.549999237060547 25.890000343322754;18.81999969482422;18.14000129699707;21.204999923706055;13.479999542236328;16.630001068115234;16.630001068115234;13.679999828338623;12.820000648498535;15.289999961853027;14.360000133514404;15.180000305175781;14.489999771118164;14.079999923706055;12.699999809265137;15.815000534057617;16.09000015258789;16.93000030517578;19.225000381469727;16.630001068115234 False 20.0 20.0 0.0 0.2339851856231689 0.910409688949585 1.7 0.25 0.2 4.61 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 2.39 4097.0 1.66372185500368 23.560246589156456 18.90999984741211 1.7 1.7 2.0 1DNC True 0.0499999999999999 False True 1DNC_GSH_D 1dnc 1998-02-20 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.7 1dnc__1__1.A_2.A__1.D 1dnc 1 artifact 23 9 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.D A 4 1dnc__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 62.61745;-21.840549999999997;39.852999999999994 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True VAL:A:N;GSH:D:SG2;CSD:A:N;GLY:A:C;CSD:A:C;CYS:A:SG False True True 5 23 9 1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.E;2.E A;A 5;5 1.A_114_96;1.A_37_19;1.A_347_329;1.A_34_16;2.A_473_455 1.A_29_11;1.A_30_12;1.A_31_13;1.A_33_15;1.A_34_16;1.A_37_19;1.A_55_37;1.A_58_40;1.A_59_41;1.A_63_45;1.A_64_46;1.A_110_92;1.A_114_96;1.A_117_99;1.A_339_321;1.A_340_322;1.A_343_325;1.A_347_329;2.A_465_447;2.A_467_449;2.A_472_454;2.A_473_455;2.A_476_458 14.0 0.53 12.0 0.92 15.0 ['N1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['42', '116'] ['56.36', '76.49'] ['44.45', '38.13'] ['3.50', '6.89'] ['4.76', '2.59'] ['-36.97', '158.32'] ['OE1,CD1,CG1'] ['2669'] ['122.02'] ['1.83'] ['0.00'] ['-2.08'] ['118.20'] ['HA32', 'CA3'] ['2.11', '2.65'] ['0.51', '0.44'] ['5', '16'] Pass GSH -492564 129 1DNC__D__GSH 0.969 0.072 21.56 1.0 20.0 1.0 A 1029.0 D 4.0 . True 0.077;0.09;0.115;0.111;0.086;0.082;0.063;0.068;0.073;0.08;0.062;0.066;0.048;0.09;0.058;0.061;0.074;0.049;0.054;0.049;0.051;0.069;0.05;0.06;0.057;0.083;0.07;0.044;0.049;0.061;0.04;0.059;0.052 -0.244;0.01;0.362;0.42;-0.068;-0.401;-0.595;-0.542;-0.369;-0.596;-0.895;-0.819;-0.811;0.01;-0.735;-0.576;-0.522;-0.927;-0.693;nan;-1.123;-0.498;-1.049;-0.976;-0.859;-0.32;-0.715;-1.039;-0.904;-0.968;-1.113;-0.945;nan 0.942;0.972;0.934;0.963;0.974;0.957;0.986;0.979;0.966;0.954;0.969;0.964;0.979;0.974;0.975;0.987;0.979;0.987;0.983;0.987;0.982;0.97;0.978;0.959;0.962;0.939;0.964;0.983;0.985;0.982;0.988;0.974;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.7;14.26;16.3;16.59;13.71;11.83;14.27;12.2;12.68;12.53;13.88;16.9;15.4;21.58;14.35;13.16;15.81;16.08;11.85;15.06;13.5;12.68;16.93;15.77;16.57;16.09;15.82;17.8;17.85;21.07;14.03;14.46;13.77;14.52;13.39;12.75;11.15;10.67;13.38;8.83;7.45;11.49;11.35;12.3;15.41;9.79;11.14;14.83;14.72;16.04;16.17;21.98;26.63;35.24;38.0;40.33;39.17;12.07;13.04;12.23;13.53;12.95;15.08;17.01;19.63;21.18;22.71;17.24;15.05;16.37;15.42;15.46;18.21;19.93;23.55;21.23;15.14;16.92;16.09;18.25;13.63;13.89;12.71;12.7;11.26;11.08;10.34;11.03;12.16;14.49;14.92;8.45;10.83;9.41;9.15;8.55;12.62;9.24;8.84;7.53;11.41;11.43;10.52;13.27;8.74;9.24;11.39;9.14;10.32;13.08;13.39;8.6;12.69;11.89;10.0;11.13;10.62;8.42;7.28;10.02;10.07;9.66;10.45;14.37;12.51;10.61;12.15;10.48;10.92;12.7;10.82;12.27;10.33;8.41;9.48;11.23;12.35;11.69;10.99;12.05;8.05;10.14;12.01;17.45;17.32;15.89;20.26;17.47;21.17;23.15;14.97;12.35;14.53;15.57;13.21;14.43;17.02;15.04;20.53;19.63;19.83;18.31;20.53;22.28;27.99;26.63;29.87;27.19;27.68;29.6;20.6;21.44;20.46;22.79;23.62;28.66;33.42;28.05;19.69;17.73;22.13;23.13;15.84;18.1;20.33;16.52;12.93;8.78;11.74;11.56;6.77;7.49;9.4;9.29;7.52;9.01;11.02;11.85;9.95;9.66;10.12;9.04;8.98;9.85;8.97;5.56;8.79;6.01;6.81;6.08;6.92;9.06;7.13;13.37;10.83;11.18;9.59;7.8;7.47;10.66;11.58;10.61;10.73;13.02;13.34;9.76;12.97;12.93;11.15;12.68;14.05;12.18;12.6;15.68;11.68;16.23;16.68;17.29;18.94;18.16;16.56;13.36;17.54;18.87;17.56;18.04;6.45;5.92;9.09;6.56;8.28;9.43;9.07;7.99;7.39;4.65;5.95;7.47;7.04;9.64;5.99;6.42;6.4;6.71;6.5;10.5;9.74;10.74;11.02;12.4;17.52;11.26;12.8;11.25;16.59;13.52;10.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;5;9;8;8;13;9;13;9;9;8;8;9;6;12;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;8;7;7;12;8;12;8;8;7;7;8;5;11;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;8;7;7;12;8;12;8;8;7;7;8;5;11;53 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1DNC_A:GLY.28-.;1DNC_A:GLY.29-.;1DNC_A:SER.30-.;1DNC_A:GLY.31-.;1DNC_A:GLY.32-.;1DNC_A:LEU.33-.;1DNC_A:ALA.34-.;1DNC_A:SER.35-.;1DNC_A:ALA.36-.;1DNC_A:ARG.37-.;1DNC_A:ARG.38-.;1DNC_A:LEU.54-.;1DNC_A:GLY.55-.;1DNC_A:GLY.56-.;1DNC_A:THR.57-.;1DNC_A:CYS.58-.;1DNC_A:VAL.59-.;1DNC_A:ASN.60-.;1DNC_A:GLY.62-.;1DNC_A:CSD.63-.;1DNC_A:VAL.64-.;1DNC_A:PRO.65-.;1DNC_A:TYR.106-.;1DNC_A:LEU.110-.;1DNC_A:TYR.114-.;1DNC_A:ASN.117-.;1DNC_A:LEU.118-.;1DNC_A:THR.339-.;1DNC_A:PRO.340-.;1DNC_A:ILE.343-.;1DNC_A:ALA.344-.;1DNC_A:ARG.347-.;1DNC_C:FAD..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 25.69;26.93;31.11;30.45;26.34;22.65;18.14;17.06;15.18;16.63;13.48;18.82;21.99;12.92;14.49;16.99;22.15;25.44;28.13;26.55 25.690000534057617;26.93000030517578;31.110000610351562;30.44999885559082;26.34000015258789;22.649999618530273;18.14000129699707;17.059999465942383;15.180000305175781;16.630001068115234;13.479999542236328;18.81999969482422;21.989999771118164;12.920000076293945;14.489999771118164;16.989999771118164;22.149999618530273;25.440000534057617;28.130001068115234;26.549999237060547 25.890000343322754;18.81999969482422;18.14000129699707;21.204999923706055;13.479999542236328;16.630001068115234;16.630001068115234;13.679999828338623;12.820000648498535;15.289999961853027;14.360000133514404;15.180000305175781;14.489999771118164;14.079999923706055;12.699999809265137;15.815000534057617;16.09000015258789;16.93000030517578;19.225000381469727;16.630001068115234 False 20.0 20.0 0.0 0.2339851856231689 0.910409688949585 1.7 0.25 0.2 4.61 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 2.39 4097.0 1.66372185500368 23.560246589156456 18.90999984741211 1.7 1.7 2.0 1DNC True 0.0499999999999999 False True 1DNC_GSH_D 1dnc 1998-02-20 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.7 1dnc__1__1.A_2.A__2.D 1dnc 1 artifact 23 8 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 2.D A 4 1dnc__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 101.93255;-21.840549999999997;32.233999999999995 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True VAL:A:N;GSH:D:SG2;CSD:A:N;GLY:A:C;CSD:A:C;CYS:A:SG False True True 5 23 8 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_34_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-2,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-3 1.E;2.E A;A 5;5 2.A_37_19;2.A_347_329;2.A_34_16;2.A_114_96;1.A_473_455 1.A_465_447;1.A_467_449;1.A_472_454;1.A_473_455;1.A_476_458;2.A_29_11;2.A_30_12;2.A_31_13;2.A_33_15;2.A_34_16;2.A_37_19;2.A_55_37;2.A_58_40;2.A_59_41;2.A_63_45;2.A_64_46;2.A_110_92;2.A_114_96;2.A_117_99;2.A_339_321;2.A_340_322;2.A_343_325;2.A_347_329 14.0 0.53 12.0 0.92 15.0 ['N1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['42', '116'] ['56.36', '76.49'] ['44.45', '38.13'] ['3.50', '6.89'] ['4.76', '2.59'] ['-36.97', '158.32'] ['OE1,CD1,CG1'] ['2669'] ['122.02'] ['1.83'] ['0.00'] ['-2.08'] ['118.20'] ['HA32', 'CA3'] ['2.11', '2.65'] ['0.51', '0.44'] ['5', '16'] Pass GSH -496947 147 6BNN__B__GSH 0.862 0.161 45.52 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.067;0.055;0.084;0.061;0.083;0.111;0.088;0.061;0.081;0.139;0.079;0.139;0.207;0.139;0.072;0.107;0.111;0.077;0.087;0.097;0.075;0.082;0.076;0.083;0.065;0.109;0.069;0.109;0.115;0.08;0.062;0.087;0.064;0.075;0.074;0.069;0.064;0.067;0.078;0.071;0.155;0.129 -0.398;-0.56;0.086;-0.433;-0.12;0.65;-0.327;-0.881;-0.011;1.166;-0.21;0.315;2.653;1.216;-0.279;0.589;0.703;-0.137;-0.478;0.272;-0.525;-0.166;-0.389;-0.413;-0.631;-0.188;-0.511;0.874;-0.087;-0.018;-0.517;-0.044;-0.834;-0.419;-0.231;-0.357;-0.544;-0.418;-0.24;-0.295;nan;nan 0.967;0.975;0.964;0.973;0.971;0.923;0.941;0.958;0.929;0.849;0.949;0.864;0.657;0.833;0.936;0.96;0.916;0.959;0.95;0.956;0.971;0.973;0.96;0.94;0.947;0.941;0.933;0.923;0.941;0.954;0.972;0.939;0.971;0.946;0.956;0.953;0.967;0.948;0.927;0.961;0.995;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0 20.04;20.2;20.2;19.56;22.66;23.17;24.07;19.79;19.65;16.84;18.34;17.36;18.14;18.36;19.92;17.97;18.96;20.01;19.34;20.68;19.81;20.26;17.52;18.43;18.89;19.55;19.03;19.08;18.81;19.33;19.51;19.39;20.49;21.55;22.2;22.9;26.35;26.08;26.73;28.31;25.05;26.54;26.36;24.99;26.76;29.41;26.27;27.07;31.23;32.19;30.15;33.49;31.37;30.83;28.03;27.84;25.17;26.06;27.21;31.51;36.02;40.72;40.05;29.7;33.75;36.4;32.27;38.59;41.63;41.51;42.59;41.39;44.5;37.84;44.43;49.55;53.12;49.57;51.85;50.8;50.16;59.07;64.41;67.26;74.14;62.17;65.14;70.54;74.01;77.56;65.89;70.44;73.48;74.35;69.32;63.38;56.79;57.87;46.02;40.37;37.81;39.49;41.57;44.71;42.78;29.15;26.35;24.29;25.82;27.29;27.1;28.15;31.83;22.17;23.25;25.67;23.38;22.33;22.55;25.62;23.79;23.36;23.04;24.73;25.33;26.02;29.26;26.53;28.19;20.1;20.62;21.97;24.17;21.74;22.13;25.96;27.84;34.24;21.65;21.5;24.03;23.28;23.08;23.34;22.44;23.36;19.58;20.05;18.3;19.61;21.02;22.36;23.19;22.19;23.15;17.77;16.98;17.68;19.03;18.06;17.28;19.8;20.37;16.89;16.8;15.94;17.75;19.56;18.47;18.94;19.1;16.85;16.86;17.76;18.01;16.18;17.33;16.74;18.74;18.32;20.06;20.55;18.33;18.24;19.01;20.72;18.7;18.67;18.45;19.72;22.3;22.97;22.44;24.41;28.04;36.92;41.17;50.66;25.3;25.28;29.17;29.32;29.12;28.83;26.94;31.28;27.38;26.06;25.46;30.18;36.81;40.5;36.81;44.08;41.57;41.64;47.14;23.19;23.8;21.66;21.91;27.05;30.77;37.24;44.93;50.4;21.22;22.29;21.84;23.28;21.46;24.02;23.9;26.94;28.42;28.42;29.76;32.34;19.64;20.34;20.7;20.83;20.58;21.62;21.75;20.03;19.69;22.86;21.29;22.66;25.22;21.75;32.54;20.44;19.39;18.43;20.12;20.51;21.91;25.85;26.38;33.44;17.93;18.29;18.33;18.81;18.47;17.97;21.68;19.46;17.35;17.39;18.14;19.47;18.81;19.39;19.08;17.5;18.73;18.04;19.57;19.88;21.15;20.74;21.85;22.55;21.43;24.25;26.16;18.69;19.57;17.81;18.21;19.04;19.23;22.35;20.09;20.31;21.69;22.94;23.19;21.75;24.48;23.87;26.23;24.68;27.42;28.67;27.02;21.62;20.26;20.4;22.48;19.32;20.53;21.5;21.91;20.09;23.4;24.23;21.42;19.85;20.58;20.38;19.88;20.46;20.44;19.08;15.49;31.34;32.45;33.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;. 8;5;12;5;11;8;12;10;5;8;8;10;5;5;8;9;6;12;10;9;10;9;9;12;8;10;8;13;10;13;8;9;10;9;8;13;9;13;8;13;1;3 7;4;11;4;10;7;11;9;4;7;7;9;4;4;7;8;5;11;9;8;9;8;8;11;7;9;7;12;9;12;7;8;9;8;7;12;8;12;7;12;1;3 7;4;11;4;10;7;11;9;4;7;7;9;4;4;7;8;5;11;9;8;9;8;8;11;7;9;7;12;9;12;7;8;9;8;7;12;8;12;7;12;1;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;P;L;P;L;L;L;L;P;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6BNN_A:THR.98-.;6BNN_A:GLY.99-.;6BNN_A:PHE.100-.;6BNN_A:GLY.101-.;6BNN_A:HIS.102-.;6BNN_A:THR.125-.;6BNN_A:ARG.126-.;6BNN_A:GLU.127-.;6BNN_A:GLY.129-.;6BNN_A:PRO.130-.;6BNN_A:VAL.131-.;6BNN_A:LYS.132-.;6BNN_A:GLY.133-.;6BNN_A:GLY.134-.;6BNN_A:THR.136-.;6BNN_A:ILE.138-.;6BNN_A:ALA.139-.;6BNN_A:PHE.140-.;6BNN_A:GLU.150-.;6BNN_A:ILE.152-.;6BNN_A:GLN.163-.;6BNN_A:MET.165-.;6BNN_A:LEU.166-.;6BNN_A:ARG.167-.;6BNN_A:VAL.168-.;6BNN_A:LYS.190-.;6BNN_A:VAL.192-.;6BNN_A:TYR.195-.;6BNN_A:LYS.196-.;6BNN_A:TYR.197-.;6BNN_A:THR.198-.;6BNN_A:ILE.199-.;6BNN_A:GLU.214-.;6BNN_A:LEU.215-.;6BNN_A:THR.216-.;6BNN_A:TYR.217-.;6BNN_A:ASN.218-.;6BNN_A:TYR.219-.;6BNN_A:VAL.221-.;6BNN_A:TYR.224-.;6BNN_C:CO..-.;6BNN_D:FMT..-. 1.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 28.79;29.66;27.66;26.55;25.63;31.6;37.23;45.59;42.82;51.47;54.55;53.05;51.78;58.26;65.42;53.49;58.72;55.75;55.69;56.77 28.790000915527344;29.65999984741211;27.65999984741211;26.549999237060547;25.630001068115234;31.600000381469727;37.22999954223633;45.59000015258789;42.81999969482422;51.470001220703125;54.54999923706055;53.04999923706055;51.78000259399414;58.26000213623047;65.41999816894531;53.4900016784668;58.720001220703125;55.75;55.689998626708984;56.77000045776367 23.494999885559082;23.960000038146973;21.459999084472656;20.549999237060547;20.200000762939453;23.539999961853027;23.960000038146973;27.519999504089355;29.710000038146973;28.015000343322754;30.164999961853027;31.369998931884766;29.710000038146973;29.210000038146973;28.149999618530273;36.80999755859375;37.19999885559082;40.5;41.56999969482422;41.53999900817871 False 20.0 20.0 0.0 0.2271246910095214 0.4822499752044678 1.55 0.2315 0.1889 2.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 6.03 2486.0 1.1601461268679347 29.386255609849822 25.23000144958496 1.55 1.55 1.4 6BNN True 0.0426 False True 6BNN_GSH_B 6bnn 2017-11-17 monomeric X-RAY DIFFRACTION PLANT PROTEIN 9.7 1.55 6bnn__1__1.A__1.B_1.D 6bnn 1 artifact 24 15 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.B;1.D A;A 2;4 6bnn__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 11.65095;21.939899999999998;11.61935 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 13 1.A_218_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_218_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_218_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_132_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_197_type:hydrophobic_contacts;1.A_197_type:hydrophobic_contacts;1.A_197_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_216_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_195_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_126_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.F;1.D A;A 5;4 1.A_167_152;1.A_218_203;1.A_132_117;1.A_195_180;1.A_126_111;1.A_197_182;1.A_216_201 1.A_101_86;1.A_102_87;1.A_126_111;1.A_130_115;1.A_131_116;1.A_132_117;1.A_138_123;1.A_140_125;1.A_150_135;1.A_165_150;1.A_167_152;1.A_190_175;1.A_195_180;1.A_197_182;1.A_199_184;1.A_214_199;1.A_216_201;1.A_217_202;1.A_218_203;1.A_224_209 15.0 0.93 18.0 1.1 23.0 ['O11,C1,CA1,N1'] ['55'] ['98.74'] ['42.60'] ['2.90'] ['3.64'] ['138.06'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.61'] ['2.54'] ['114.91'] Pass GSH -499021 5 3L4N__B__GSH 0.912 0.091 21.54 0.98 20.0 1.0 A 1.0 B 2.0 . True 0.097;0.048;0.145;0.065;0.088;0.104;0.073;0.139;0.154;0.121;0.125;0.068;0.057;0.088;0.057;0.055;0.076;0.075;0.047;0.057;0.055;0.078;0.048;0.081;0.079 0.181;-1.209;1.46;-0.281;0.0;0.72;-0.301;0.315;nan;0.967;0.11;-0.648;-0.863;0.137;-0.636;-0.931;-0.225;-0.333;-0.729;-0.518;-0.716;-0.618;-1.082;-0.234;-0.69 0.971;0.967;0.907;0.978;0.95;0.94;0.939;0.93;0.801;0.907;0.948;0.956;0.966;0.934;0.973;0.979;0.972;0.98;0.992;0.992;0.973;0.963;0.974;0.982;0.968 1.0;1.0;0.9471428571428572;1.0;1.0;0.9258333333333334;1.0;0.9422222222222223;0.9299999999999999;1.0;0.7433333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9425;0.8088888888888888;1.0;1.0;0.8988888888888888 12.64;13.75;14.17;14.51;13.54;15.15;15.11;16.43;17.6;17.46;16.54;17.37;17.99;19.95;21.03;21.56;22.61;22.16;23.05;22.75;23.8;24.4;21.62;20.83;20.41;20.28;20.66;20.85;19.91;19.69;18.98;19.15;19.81;21.7;18.29;17.79;17.18;16.6;18.08;20.07;21.85;21.01;22.62;22.03;22.06;22.86;16.58;16.48;16.18;15.54;16.75;19.46;16.2;17.13;16.81;17.57;17.84;20.66;23.45;24.93;25.13;15.78;15.72;15.53;15.1;16.58;18.5;21.03;4.72;17.28;18.08;19.38;19.95;18.04;17.32;17.82;18.11;21.59;21.79;21.4;21.32;22.61;24.5;22.4;27.85;28.07;16.3;16.49;16.51;16.43;16.49;18.05;19.99;20.52;20.75;16.98;16.57;16.62;16.71;15.89;15.14;14.14;13.55;14.25;14.14;14.71;17.2;17.23;17.25;18.23;16.04;15.59;14.93;14.4;15.33;16.19;15.7;14.97;14.55;14.56;15.06;14.64;14.96;15.73;13.55;12.98;12.68;13.05;12.81;12.96;13.69;11.71;11.52;11.24;11.35;11.59;11.81;12.92;12.27;13.14;13.25;12.69;12.07;12.47;12.22;12.33;11.84;12.76;13.33;13.3;13.33;14.07;15.62;15.26;19.69;13.16;13.66;13.2;12.95;14.6;17.24;18.9;20.82;20.86;12.29;12.22;11.93;12.15;12.78;13.9;14.23;14.35;17.61;11.68;11.91;12.22;12.43;11.85;13.17;12.84;13.75;12.53;12.69;12.79;13.1;13.47;15.68;18.57;18.24;19.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;7;13;7;10;9;9;10;10;12;5;8;8;8;9;5;5;9;10;10;9;10 6;9;7;6;6;12;6;9;8;8;9;9;11;4;7;7;7;8;4;4;8;9;9;8;9 6;9;7;6;6;12;6;9;8;8;9;9;11;4;7;7;7;8;4;4;8;9;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3L4N_A:SER.20-.;3L4N_A:LYS.21-.;3L4N_A:THR.23-.;3L4N_A:CYS.24-.;3L4N_A:SER.25-.;3L4N_A:TYR.26-.;3L4N_A:SER.27-.;3L4N_A:LYS.28-.;3L4N_A:MSE.30-.;3L4N_A:LEU.49-.;3L4N_A:GLU.56-.;3L4N_A:GLN.59-.;3L4N_A:ARG.68-.;3L4N_A:GLY.69-.;3L4N_A:THR.70-.;3L4N_A:VAL.71-.;3L4N_A:PRO.72-.;3L4N_A:ASN.73-.;3L4N_A:GLY.82-.;3L4N_A:GLY.83-.;3L4N_A:ASN.84-.;3L4N_A:GLU.85-.;3L4N_A:GLU.86-.;3L4N_A:ILE.87-.;3L4N_A:LYS.88-. 15.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 21.67;21.15;18.04;17.33;16.25;21.66;20.88;21.8;22.86;21.21;21.4;21.46;20.03;23.19;27.15;21.32;21.96;23.07;23.54;24.86 21.670000076293945;21.149999618530273;18.040000915527344;17.329999923706055;16.25;21.65999984741211;20.8799991607666;21.799999237060547;22.85999870300293;21.21000099182129;21.399999618530273;21.459999084472656;20.030000686645508;23.190000534057617;27.149999618530273;21.31999969482422;21.959999084472656;23.06999969482422;23.540000915527344;24.85999870300293 15.620000839233398;15.699999809265137;15.605000495910645;15.295000076293945;15.460000038146973;16.579999923706055;16.96500015258789;18.789999961853027;20.829999923706055;19.459999084472656;20.050000190734863;20.40999984741211;18.045000076293945;19.989999771118164;20.030000686645508;20.704999923706055;20.65999984741211;20.520000457763672;20.520000457763672;19.969999313354492 True 20.0 20.0 0.0 0.0965411663055419 0.1027514934539794 1.5 0.2 0.18 0.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.27 1.79 1082.0 0.6839393093972791 18.56226440410297 16.299999237060547 1.5 1.5 2.26 3L4N True 0.02 False False 3L4N_GSH_B 3l4n 2009-12-21 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 1.5 3l4n__1__1.A__1.B 3l4n 1 artifact 17 14 1.A A 1 127 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A A 1 127 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.B A 2 3l4n__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 45.864549999999994;45.757149999999996;15.88055 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 14 1.A_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_84_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_85_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_85_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_21_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 127 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A A 1 127 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.C A 3 1.A_59_58;1.A_84_83;1.A_71_70;1.A_85_84;1.A_26_25;1.A_21_20;1.A_68_67 1.A_21_20;1.A_23_22;1.A_24_23;1.A_25_24;1.A_26_25;1.A_27_26;1.A_59_58;1.A_68_67;1.A_69_68;1.A_70_69;1.A_71_70;1.A_72_71;1.A_82_81;1.A_83_82;1.A_84_83;1.A_85_84;1.A_86_85 15.0 3.75 12.0 1.35 15.0 ['CA1,N1', 'OE1,CD1', 'O2,C2'] ['21', '10000', '10000'] ['1.47', '1.23', '1.23'] ['0.02', '0.02', '0.02'] ['0.06', '0.00', '0.00'] ['4.86', '8.68', '8.09'] ['1.57', '1.40', '1.39'] ['CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '302'] ['114.19', '122.34'] ['1.12', '1.44'] ['0.26', '0.07'] ['-2.99', '-2.08'] ['110.83', '119.35'] ['SG2'] ['2.62'] ['0.76'] ['0'] Fail GSH -500882 137 3R3E__C__GSH 0.911 0.122 54.22 1.0 20.0 1.0 A 400.0 C 2.0 . True 0.112;0.151;0.123;0.111;0.091;0.132;0.143;0.162;0.208;0.184;0.192;0.169;0.193;0.142;0.096;0.122;0.108;0.093;0.087;0.105;0.081;0.09;0.147;0.086;0.117;0.147;0.149;0.114;0.086;0.086;0.127;0.108;0.102;0.112;0.153;0.085;0.076;0.095;0.138;0.195;0.173;0.108;0.139;0.108;0.225 -0.273;-0.09;-0.123;-0.347;-1.029;-0.046;0.222;0.926;1.319;1.129;1.094;0.521;0.437;0.141;-0.823;-0.25;-0.698;-0.58;-0.862;-0.753;-1.016;-0.628;-0.224;-1.011;-0.299;0.135;0.313;-0.485;-0.807;-0.875;-0.57;-0.443;-0.507;-0.769;0.144;-0.938;-1.029;-0.742;-0.353;0.466;0.781;-0.481;0.117;-0.481;nan 0.953;0.932;0.941;0.901;0.983;0.978;0.982;0.991;0.986;0.977;0.992;0.984;0.96;0.982;0.965;0.96;0.956;0.964;0.982;0.951;0.973;0.993;0.96;0.971;0.983;0.987;0.974;0.992;0.991;0.989;0.936;0.99;0.994;0.979;0.981;0.982;0.975;0.974;0.978;0.991;0.987;0.977;0.966;0.979;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 65.68;63.39;62.59;62.07;60.57;60.68;59.79;59.5;60.2;68.28;79.32;78.23;76.47;55.53;60.5;64.11;62.84;58.94;64.53;66.54;68.45;68.82;68.45;67.05;65.33;68.08;66.82;47.11;47.14;43.99;47.22;47.25;31.18;29.61;30.68;31.17;31.66;35.26;40.3;56.9;60.21;49.56;51.53;36.84;33.17;35.48;37.63;36.34;40.29;30.85;35.17;35.65;34.02;30.38;32.71;33.2;32.29;30.58;34.07;36.4;30.81;29.05;29.54;31.4;24.22;28.03;28.41;28.65;27.54;28.05;29.39;27.37;38.46;42.58;35.85;47.72;49.78;31.61;45.2;43.83;46.98;27.35;27.66;30.61;31.84;27.42;28.04;26.41;26.31;25.64;24.79;28.16;34.9;30.07;31.08;30.04;25.53;23.77;23.06;26.08;25.76;23.87;26.2;27.37;29.48;28.29;28.37;22.93;24.88;27.66;30.64;23.86;25.46;18.63;35.75;35.48;40.35;40.09;36.8;39.06;38.32;48.33;51.0;54.08;54.92;51.55;52.93;57.02;56.98;56.77;57.44;59.18;59.89;58.35;62.84;63.68;65.07;50.0;44.29;41.05;40.51;37.06;36.36;37.79;36.36;35.83;32.67;32.28;29.04;37.14;37.17;27.77;29.13;35.17;37.21;43.24;41.34;38.77;34.31;41.56;40.98;33.19;32.15;38.95;38.09;39.37;40.1;37.11;38.36;33.6;36.42;32.08;35.56;30.43;34.33;52.19;50.06;47.41;48.69;46.73;48.07;42.94;46.52;50.41;59.82;73.9;83.13;86.55;88.98;80.86;40.27;37.9;39.29;38.83;38.73;31.0;34.36;35.64;34.78;34.21;35.02;37.97;32.99;35.38;31.16;30.5;33.71;37.93;32.68;31.87;26.93;33.73;26.34;29.7;25.94;27.7;28.94;30.51;28.14;28.93;29.9;30.87;30.57;29.76;29.88;29.49;26.84;27.01;26.94;25.73;29.66;30.28;31.27;32.28;29.43;29.62;30.56;33.81;27.96;30.01;28.08;27.87;28.35;27.03;38.89;61.04;50.48;43.98;26.04;27.18;27.23;27.06;28.95;30.42;25.73;23.85;27.54;29.56;23.22;24.75;26.53;27.4;29.61;25.17;28.33;34.14;31.72;42.61;26.8;25.93;27.64;26.55;26.19;22.11;24.09;24.39;33.83;32.48;34.57;35.18;32.2;34.5;42.18;40.91;44.82;49.38;53.65;57.62;35.11;35.73;35.76;37.25;36.92;48.2;49.3;40.31;37.18;37.17;35.31;37.62;36.35;34.02;34.67;35.45;33.16;33.33;37.6;45.17;26.99;26.19;28.72;29.24;27.1;26.6;33.82;30.42;30.7;30.86;32.16;28.58;29.6;31.27;29.07;26.78;27.26;28.68;29.23;28.94;26.21;25.35;29.01;30.05;31.72;31.51;30.32;32.32;29.63;31.08;33.66;30.27;34.05;35.32;40.18;37.12;38.35;37.77;36.92;28.59;38.28;34.87;32.81;38.63;38.27;36.39;37.17;38.22;38.49;32.66;31.33;36.38;33.38;32.38;30.49;34.52;44.45;48.56;51.0;46.68;47.83;56.26;51.18;56.31;57.97;55.37;80.87;92.43;75.63;74.57;84.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;15;6;12;7;6;7;8;15;6;11;12;8;8;9;9;5;15;9;13;5;12;8;8;8;8;8;7;9;10;7;6;10;9;13;9;13;12;12;13;11;13;11;5 4;9;14;5;11;6;5;6;7;14;5;10;11;7;7;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 4;9;14;5;11;6;5;6;7;14;5;10;11;7;7;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3R3E_A:GLY.2-.;3R3E_A:GLN.3-.;3R3E_A:TRP.9-.;3R3E_A:ALA.29-.;3R3E_A:ARG.31-.;3R3E_A:SER.60-.;3R3E_A:ALA.62-.;3R3E_A:CYS.63-.;3R3E_A:PRO.64-.;3R3E_A:TRP.65-.;3R3E_A:ALA.66-.;3R3E_A:HIS.67-.;3R3E_A:ARG.68-.;3R3E_A:THR.69-.;3R3E_A:VAL.87-.;3R3E_A:MET.91-.;3R3E_A:LEU.92-.;3R3E_A:GLY.95-.;3R3E_A:TRP.96-.;3R3E_A:LEU.116-.;3R3E_A:TYR.120-.;3R3E_A:GLY.129-.;3R3E_A:ARG.130-.;3R3E_A:VAL.131-.;3R3E_A:THR.132-.;3R3E_A:VAL.133-.;3R3E_A:PRO.134-.;3R3E_A:VAL.135-.;3R3E_A:SER.146-.;3R3E_A:ASN.147-.;3R3E_A:GLU.148-.;3R3E_A:SER.149-.;3R3E_A:ALA.150-.;3R3E_A:GLU.151-.;3R3E_A:ILE.152-.;3R3E_A:TYR.187-.;3R3E_A:ASN.192-.;3R3E_A:TYR.195-.;3R3E_A:ARG.241-.;3R3E_A:ARG.248-.;3R3E_A:TYR.253-.;3R3E_A:HIS.295-.;3R3E_A:TYR.296-.;3R3E_A:HIS.300-.;3R3E_E:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 53.28;58.14;46.58;46.46;70.46;48.95;42.65;50.5;57.68;44.97;55.78;53.26;36.67;50.32;70.74;56.2;53.28;61.88;64.27;62.39 53.28000259399414;58.13999938964844;46.58000183105469;46.46000289916992;70.45999908447266;48.95000076293945;42.64999771118164;50.5;57.68000030517578;44.970001220703125;55.78000259399414;53.26000213623047;36.66999816894531;50.31999969482422;70.73999786376953;56.20000076293945;53.28000259399414;61.880001068115234;64.2699966430664;62.38999938964844 36.915000915527344;34.78000259399414;31.335000038146973;30.505000114440918;31.335000038146973;35.849998474121094;33.939998626708984;35.510000228881836;38.21500205993652;35.02000045776367;36.34000015258789;37.404998779296875;37.154998779296875;35.380001068115234;34.66999816894531;38.28000259399414;40.27000045776367;46.900001525878906;48.689998626708984;50.15999984741211 False 20.0 20.0 0.0 0.2594203948974609 1.365969181060791 2.21 0.21 0.18 7.06 0.33 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.63 0.65 5332.0 1.9639574528873096 43.650699801692575 39.9950008392334 2.205 2.17 2.1 3R3E True 0.03 False True 3R3E_GSH_C 3r3e 2011-03-15 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.205 3r3e__1__1.A__1.C_1.E 3r3e 1 artifact 32 14 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.C;1.E A;A 2;3 3r3e__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 1.43585;68.6224;4.38035 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 23 7 1.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_148_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_148_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrophobic_contacts;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.N;1.E A;A 4;3 1.A_133_113;1.A_65_45;1.A_148_128;1.A_130_110;1.A_149_129 1.A_2_0;1.A_9_7;1.A_62_42;1.A_63_43;1.A_64_44;1.A_65_45;1.A_66_46;1.A_68_48;1.A_91_71;1.A_96_76;1.A_130_110;1.A_131_111;1.A_132_112;1.A_133_113;1.A_134_114;1.A_147_127;1.A_148_128;1.A_149_129;1.A_150_130;1.A_187_167;1.A_195_175;1.A_295_275;1.A_296_276 15.0 1.74 12.0 2.4 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['67.43', '77.05', '42.48', '65.13', '42.74'] ['30.23', '53.57', '7.62', '16.11', '18.94'] ['5.82', '11.14', '25.84', '32.23', '0.21'] ['2.38', '0.00', '0.00', '0.00', '4.02'] ['152.37', '37.45', '-106.35', '132.98', '144.77'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['3.48', '-2.09', '3.05'] ['1.30', '1.50', '1.29'] ['CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA3,N3,C2'] ['372', '746', '34', '85', '302'] ['113.04', '121.65', '111.28', '109.76', '122.34'] ['2.23', '2.57', '1.43', '2.06', '1.44'] ['0.03', '0.01', '5.94', '3.92', '0.23'] ['-2.56', '2.18', '-5.84', '-4.28', '2.86'] ['107.31', '127.26', '102.95', '100.94', '126.45'] ['HB23'] ['2.30'] ['0.70'] ['10'] Pass GSH -500886 141 3R3E__J__GSH 0.819 0.162 72.93 1.0 20.0 1.0 B 400.0 J 2.0 . True 0.206;0.176;0.144;0.093;0.128;0.126;0.15;0.124;0.174;0.166;0.19;0.15;0.107;0.119;0.154;0.146;0.097;0.084;0.157;0.123;0.202;0.29;0.105;0.091;0.129;0.105;0.128;0.069;0.089;0.111;0.112;0.094;0.091;0.105;0.085;0.073;0.082;0.118;0.159;0.123;0.104;0.096;0.105;0.122 0.705;0.965;-0.267;-0.691;-0.044;0.16;0.33;-0.103;0.774;0.471;0.394;0.281;-0.617;-0.305;0.149;0.051;-0.515;-0.924;0.204;-0.195;1.181;1.83;-0.654;-0.756;-0.203;-0.436;-0.222;-1.088;-0.829;-0.782;-0.377;-0.649;-1.046;-0.752;-0.938;-1.076;-0.996;-0.641;-0.052;-0.195;-0.547;-0.723;-0.53;nan 0.759;0.884;0.958;0.988;0.983;0.988;0.986;0.975;0.992;0.989;0.951;0.985;0.963;0.938;0.962;0.941;0.924;0.96;0.924;0.941;0.919;0.913;0.93;0.953;0.962;0.957;0.967;0.958;0.961;0.953;0.976;0.985;0.966;0.986;0.95;0.955;0.962;0.978;0.984;0.98;0.97;0.96;0.968;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 77.95;79.14;79.22;79.55;79.54;84.84;94.61;91.14;96.23;82.11;85.95;87.8;87.76;85.92;89.52;88.96;86.84;88.47;88.21;83.25;86.87;85.03;85.16;56.81;54.2;51.55;50.13;55.01;59.28;60.25;61.23;72.05;69.92;69.96;38.22;37.25;36.34;36.61;38.71;37.33;38.01;35.46;34.34;35.36;34.07;30.54;31.23;31.93;34.6;27.46;37.8;33.32;35.56;39.24;38.56;33.01;30.46;31.86;36.89;35.63;35.62;35.88;36.09;39.68;47.82;40.25;42.65;48.18;42.92;45.2;43.22;44.8;33.59;35.6;37.26;34.77;29.14;36.08;34.03;32.24;30.8;33.63;33.09;32.92;31.59;31.51;29.46;31.47;32.73;34.19;31.7;29.34;34.84;35.83;36.16;44.08;43.24;35.82;30.71;33.43;33.03;34.69;32.19;39.13;21.26;43.55;44.25;47.25;47.59;44.96;40.66;46.24;53.08;57.06;61.02;59.41;55.01;60.86;69.25;70.04;65.9;69.89;71.62;69.07;70.75;74.65;77.34;75.76;73.96;72.24;69.8;69.04;73.49;73.55;67.06;63.62;65.63;57.33;53.99;50.32;50.64;47.77;48.06;49.75;46.35;40.2;36.82;29.9;37.05;40.95;42.07;37.63;37.64;42.63;59.99;57.09;56.66;57.94;55.19;53.76;47.25;53.1;54.11;55.1;58.39;56.25;54.62;54.17;48.26;47.01;41.98;51.9;47.2;48.46;73.94;71.37;69.38;66.75;67.69;64.99;60.46;60.38;66.42;74.04;88.21;99.18;102.49;100.74;103.72;55.6;56.59;56.82;56.42;53.15;53.83;57.87;55.1;50.96;50.87;50.35;52.7;55.2;48.8;48.32;41.86;42.65;44.25;44.96;36.45;38.6;38.91;38.83;39.64;37.7;36.6;38.37;34.97;38.92;42.04;39.25;39.73;45.24;44.02;48.29;44.79;41.81;43.34;41.26;41.72;40.53;44.66;47.68;45.69;44.54;47.23;50.72;43.13;47.74;41.85;43.0;42.1;41.88;41.53;51.47;70.26;67.26;74.82;40.55;37.25;37.61;40.09;35.22;38.32;34.53;38.87;42.87;42.61;35.61;40.21;42.54;40.54;41.21;40.74;41.46;50.43;48.58;54.29;39.43;38.39;42.43;39.99;39.76;37.65;35.46;38.22;45.17;44.79;46.52;46.36;46.23;45.48;45.78;50.88;47.73;52.04;55.19;56.44;39.17;43.1;41.41;44.77;40.0;50.23;59.85;47.15;43.09;42.77;43.1;43.77;41.17;33.99;34.79;33.87;32.91;34.93;35.54;41.34;30.7;34.6;35.51;34.41;32.18;40.28;39.2;46.49;46.81;42.93;47.25;30.09;29.26;31.43;32.16;27.81;27.93;26.62;28.78;31.17;26.93;31.11;32.31;33.63;33.76;36.22;30.47;36.29;30.32;29.31;35.59;36.28;40.03;41.0;42.88;41.06;40.91;39.17;38.83;33.68;33.7;32.39;33.64;35.51;39.44;41.9;44.5;44.69;42.48;40.71;39.06;38.15;32.91;39.51;37.57;39.46;46.09;48.33;52.27;50.51;46.55;55.32;56.53;56.48;57.0;58.63;79.28;85.4;78.37;70.6;76.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;15;12;7;6;7;8;15;6;11;12;8;8;9;9;9;5;15;9;13;5;12;8;8;8;8;8;7;9;10;7;6;10;9;13;9;13;12;12;13;11;13;11;5 9;14;11;6;5;6;7;14;5;10;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 9;14;11;6;5;6;7;14;5;10;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3R3E_B:GLN.3-.;3R3E_B:TRP.9-.;3R3E_B:ARG.31-.;3R3E_B:SER.60-.;3R3E_B:ALA.62-.;3R3E_B:CYS.63-.;3R3E_B:PRO.64-.;3R3E_B:TRP.65-.;3R3E_B:ALA.66-.;3R3E_B:HIS.67-.;3R3E_B:ARG.68-.;3R3E_B:THR.69-.;3R3E_B:VAL.87-.;3R3E_B:MET.91-.;3R3E_B:LEU.92-.;3R3E_B:ASN.94-.;3R3E_B:GLY.95-.;3R3E_B:TRP.96-.;3R3E_B:LEU.116-.;3R3E_B:TYR.120-.;3R3E_B:GLY.129-.;3R3E_B:ARG.130-.;3R3E_B:VAL.131-.;3R3E_B:THR.132-.;3R3E_B:VAL.133-.;3R3E_B:PRO.134-.;3R3E_B:VAL.135-.;3R3E_B:SER.146-.;3R3E_B:ASN.147-.;3R3E_B:GLU.148-.;3R3E_B:SER.149-.;3R3E_B:ALA.150-.;3R3E_B:GLU.151-.;3R3E_B:ILE.152-.;3R3E_B:TYR.187-.;3R3E_B:ASN.192-.;3R3E_B:TYR.195-.;3R3E_B:ARG.241-.;3R3E_B:ARG.248-.;3R3E_B:TYR.253-.;3R3E_B:HIS.295-.;3R3E_B:TYR.296-.;3R3E_B:HIS.300-.;3R3E_L:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 78.01;77.03;68.85;62.2;74.71;73.99;70.56;72.83;70.36;73.08;74.56;73.18;50.13;69.44;87.24;75.72;76.92;79.2;74.67;75.91 78.01000213623047;77.02999877929688;68.85000610351562;62.20000076293945;74.70999908447266;73.98999786376953;70.55999755859375;72.83000183105469;70.36000061035156;73.08000183105469;74.55999755859375;73.18000030517578;50.12999725341797;69.44000244140625;87.23999786376953;75.7199935913086;76.91999816894531;79.19999694824219;74.66999816894531;75.91000366210938 45.73500061035156;45.44499969482422;43.064998626708984;42.37499809265137;42.869998931884766;45.689998626708984;44.25;44.670000076293945;48.31999969482422;42.64999771118164;43.73500061035156;50.494998931884766;48.46000289916992;39.68000030517578;39.46000289916992;53.9900016784668;56.42000198364258;57.20000076293945;66.41999816894531;64.98999786376953 False 20.0 20.0 0.0 0.2298669815063476 1.365969181060791 2.21 0.21 0.18 7.06 0.33 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.63 0.65 5332.0 1.9639574528873096 43.650699801692575 39.9950008392334 2.205 2.17 2.1 3R3E True 0.03 False True 3R3E_GSH_J 3r3e 2011-03-15 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.205 3r3e__1__1.B__1.J_1.L 3r3e 1 artifact 32 17 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.J;1.L B;B 2;3 3r3e__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -35.041799999999995;44.80195;0.6595 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 10 1.B_65_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_65_type:hydrophobic_contacts;1.B_65_type:hydrophobic_contacts;1.B_131_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_148_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_150_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.L;1.O B;B 3;4 1.B_133_112;1.B_65_44;1.B_130_109;1.B_148_127;1.B_150_129;1.B_149_128;1.B_131_110 1.B_3_0;1.B_9_6;1.B_63_42;1.B_64_43;1.B_65_44;1.B_66_45;1.B_68_47;1.B_91_70;1.B_95_74;1.B_96_75;1.B_116_95;1.B_130_109;1.B_131_110;1.B_132_111;1.B_133_112;1.B_134_113;1.B_147_126;1.B_148_127;1.B_149_128;1.B_150_129;1.B_195_174;1.B_295_274;1.B_296_275 15.0 1.9 12.0 1.75 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['367', '117', '116', '348'] ['64.74', '45.97', '64.56', '45.17'] ['37.07', '7.03', '15.06', '21.51'] ['0.79', '29.52', '33.50', '0.31'] ['4.90', '0.00', '0.00', '4.89'] ['156.38', '-110.03', '131.71', '149.49'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.15', '4.08'] ['1.31', '1.31'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '34', '85', '34'] ['113.04', '111.28', '109.76', '114.19'] ['2.23', '1.43', '2.06', '1.12'] ['0.13', '4.04', '0.54', '0.70'] ['-2.43', '-4.51', '-2.64', '-2.02'] ['107.60', '104.85', '104.32', '111.93'] ['HB23'] ['2.43'] ['0.58'] ['24'] Pass GSH -505506 273 5YX1__G__GSH 0.945 0.083 16.45 1.0 20.0 1.0 B 301.0 G 3.0 . True 0.066;0.06;0.068;0.06;0.078;0.143;0.075;0.079;0.095;0.086;0.071;0.106;0.08;0.08;0.069;0.107;0.106;0.086;0.082;0.061;0.077;0.061;0.071;0.084;0.068;0.078;0.063;0.099;0.054;0.072;0.066;0.082;0.081;0.098;0.071;0.033;0.132 -0.18;-0.511;-0.158;-0.511;-0.178;1.23;0.135;0.22;0.375;-0.16;-0.036;0.226;0.196;0.055;-0.345;1.384;-0.037;0.221;0.323;-0.263;-0.553;-0.636;-0.152;0.2;-0.25;-0.279;-0.324;0.65;-0.503;-0.236;-0.4;0.073;0.424;0.68;-0.003;nan;nan 0.973;0.974;0.972;0.956;0.938;0.764;0.973;0.965;0.966;0.961;0.983;0.911;0.979;0.978;0.98;0.8;0.903;0.927;0.939;0.959;0.962;0.976;0.959;0.962;0.971;0.977;0.988;0.969;0.985;0.969;0.974;0.91;0.939;0.949;0.968;0.993;0.877 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.15;9.86;10.95;11.34;10.43;11.81;12.0;11.57;11.53;12.31;13.12;14.91;14.37;11.85;12.03;12.62;13.02;12.51;12.88;13.68;13.58;14.92;14.6;15.8;15.69;17.69;20.8;19.55;15.62;16.32;16.65;15.9;16.09;15.94;14.43;17.67;29.08;28.66;25.53;25.27;30.5;33.14;37.32;32.47;9.59;9.69;10.39;10.58;9.71;9.12;9.31;9.21;9.74;9.64;10.83;11.68;10.61;11.8;11.61;10.04;12.94;15.05;17.13;16.07;19.18;17.92;19.44;12.57;12.42;10.18;10.24;15.19;18.47;23.29;23.47;9.55;9.75;9.33;9.87;10.22;10.46;11.4;12.45;13.37;13.66;14.7;9.73;9.93;9.84;10.04;9.93;10.43;10.74;11.67;11.36;13.4;15.7;18.72;23.0;23.81;27.33;9.39;9.54;8.62;8.85;10.05;8.43;8.42;8.71;8.19;8.89;9.0;9.07;9.24;8.46;8.34;9.03;9.3;8.85;9.54;8.92;10.18;26.17;26.21;28.19;26.38;26.56;26.77;26.65;24.12;27.23;24.53;23.22;22.85;24.06;23.09;27.84;27.09;28.55;25.83;25.1;24.76;25.2;26.09;27.21;26.62;21.84;20.31;21.86;20.39;18.96;19.41;18.64;14.71;15.32;13.91;15.75;15.48;15.86;14.64;15.96;15.25;15.87;14.86;14.44;14.38;14.85;15.6;14.39;13.68;12.79;10.82;14.23;16.4;18.67;20.26;22.49;11.73;11.99;10.98;11.76;13.35;13.91;13.66;15.98;9.76;9.78;9.56;9.24;9.6;9.63;9.71;9.25;9.67;9.48;9.78;10.26;11.92;10.31;12.74;10.63;10.54;9.73;9.75;11.21;11.36;11.36;11.68;11.23;11.52;9.43;9.83;9.46;9.39;10.54;10.92;11.06;11.67;12.37;9.73;9.61;9.69;9.04;10.31;10.96;9.4;9.69;9.74;9.8;11.48;11.98;13.25;12.59;9.61;10.43;10.03;10.96;11.28;10.4;9.71;10.81;11.13;9.12;9.39;9.86;9.72;11.54;11.38;10.99;11.75;11.22;13.16;13.97;15.33;13.82;16.98;16.96;19.77;18.31;23.77;17.25;17.24;20.27;21.1;16.96;15.46;15.6;16.07;15.99;15.01;15.17;15.66;16.25;17.17;22.02;23.82;24.95;27.48;24.24;9.02;9.62;9.6;9.83;9.87;10.28;11.82;9.97;12.64;10.62;11.22;12.13;14.89;24.25;23.69;25.43;28.21;28.5;21.21;20.73;19.19;21.04;19.53;20.47;20.77;20.41;21.38;23.78;24.9;25.51;27.37;29.8;27.21;27.21;29.82;33.62;34.84;33.84;36.58;38.54;38.64;38.67;38.62;36.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;9;13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;31 5;8;7;8;8;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;31 5;8;7;8;8;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YX1_A:ALA.89-.;5YX1_A:ASP.92-.;5YX1_A:THR.93-.;5YX1_A:ASP.95-.;5YX1_A:ASP.96-.;5YX1_A:ASN.122-.;5YX1_B:TYR.7-.;5YX1_B:PHE.8-.;5YX1_B:MET.10-.;5YX1_B:ARG.11-.;5YX1_B:GLY.12-.;5YX1_B:ARG.13-.;5YX1_B:ALA.14-.;5YX1_B:ILE.16-.;5YX1_B:ILE.17-.;5YX1_B:TRP.38-.;5YX1_B:LYS.42-.;5YX1_B:LEU.45-.;5YX1_B:PHE.47-.;5YX1_B:GLY.48-.;5YX1_B:LYS.49-.;5YX1_B:ILE.50-.;5YX1_B:PRO.51-.;5YX1_B:ILE.52-.;5YX1_B:HIS.61-.;5YX1_B:GLN.62-.;5YX1_B:SER.63-.;5YX1_B:LEU.64-.;5YX1_B:ALA.65-.;5YX1_B:ILE.66-.;5YX1_B:ASP.95-.;5YX1_B:SER.99-.;5YX1_B:TRP.103-.;5YX1_B:ALA.104-.;5YX1_B:TYR.151-.;5YX1_E:MG..-.;5YX1_H:UX4..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 13.32;12.82;12.83;11.04;11.7;13.8;14.07;15.34;18.52;14.68;15.2;16.36;14.28;15.38;17.54;18.65;20.98;22.67;27.11;22.78 13.320000648498535;12.820000648498535;12.829999923706055;11.039999961853027;11.699999809265137;13.800000190734863;14.069999694824219;15.34000015258789;18.520000457763672;14.680000305175781;15.199999809265137;16.35999870300293;14.279999732971191;15.380000114440918;17.540000915527344;18.649999618530273;20.979999542236328;22.670000076293945;27.110000610351562;22.780000686645508 13.120000839233398;12.620000839233398;11.914999961853027;11.670000076293945;11.729999542236328;13.399999618530273;13.660000801086426;14.850000381469727;16.3799991607666;15.269999980926514;17.33500099182129;18.65999984741211;18.520000457763672;15.979999542236328;15.420000076293945;21.179999351501465;22.725000381469727;23.220001220703125;24.09000015258789;24.059999465942383 False 20.0 20.0 0.0 0.3647727966308594 3.563526391983032 1.39 0.2159 0.1847 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.43 5.05 7634.0 0.9928313898334284 21.10093012835488 17.94999885559082 1.39 1.39 ? 5YX1 True 0.0312 False True 5YX1_GSH_G 5yx1 2017-12-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.39 5yx1__1__1.A_1.B__1.G_1.H 5yx1 1 holo 38 20 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.H B;B 3;4 5yx1__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -12.1221;-0.6146499999999999;1.6079499999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_63_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_13_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_95_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.Q;1.H B;B 6;4 1.B_63_62;1.B_50_49;1.B_42_41;1.B_62_61;1.B_64_63;1.B_13_12;1.B_95_94;1.B_49_48;1.A_96_95 1.A_92_91;1.A_96_95;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_42_41;1.B_45_44;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98;1.B_151_150 15.0 0.79 18.0 0.87 23.0 ['C3,CA3,N3,C2'] ['843'] ['49.29'] ['21.53'] ['0.24'] ['4.39'] ['139.97'] Pass GSH -505508 275 5YX1__K__GSH 0.922 0.092 23.38 1.0 20.0 1.0 C 202.0 K 3.0 . True 0.06;0.082;0.095;0.083;0.048;0.152;0.06;0.051;0.056;0.116;0.142;0.099;0.122;0.081;0.072;0.079;0.054;0.047;0.067;0.063;0.058;0.06;0.073;0.05;0.083;0.063;0.082;0.129;0.145;0.068;0.087;0.062;0.059;0.069;0.078;0.027;0.329 -0.385;0.323;0.375;-0.218;-0.558;1.114;-0.341;-1.0;-0.818;1.716;1.534;-0.162;1.409;0.289;-0.014;-0.518;-0.891;-0.722;-0.418;-0.349;-0.648;-0.387;-0.208;-0.61;0.164;-0.456;0.073;2.196;1.944;-0.108;0.384;-0.474;-0.399;-0.344;-0.178;nan;nan 0.962;0.923;0.912;0.896;0.975;0.823;0.962;0.973;0.96;0.856;0.827;0.754;0.855;0.898;0.92;0.955;0.961;0.972;0.979;0.959;0.978;0.963;0.936;0.988;0.927;0.948;0.888;0.868;0.758;0.961;0.973;0.965;0.959;0.961;0.953;0.997;0.603 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.48;17.41;19.57;19.1;16.93;16.14;16.03;16.53;16.11;16.71;17.13;17.25;20.29;21.73;21.34;20.79;22.08;24.5;24.92;25.82;25.62;28.25;28.5;21.72;21.67;17.95;17.42;27.06;31.23;39.02;38.42;16.31;15.94;15.79;15.11;15.4;16.14;16.86;17.35;19.31;20.19;18.57;14.77;15.09;15.39;15.6;15.82;16.6;15.94;17.26;17.97;21.32;23.77;29.38;34.5;36.9;37.58;15.67;15.23;14.56;14.11;15.12;12.67;12.47;12.56;12.41;11.87;12.5;12.52;12.54;12.79;13.44;13.05;13.32;13.72;13.79;14.34;14.25;38.26;38.79;40.3;40.96;37.62;36.18;34.84;34.36;35.26;34.9;33.54;33.11;32.25;32.88;41.81;42.58;44.3;45.98;42.58;42.62;42.13;31.09;31.8;33.42;31.25;31.67;31.76;31.93;32.54;32.81;30.91;27.53;24.94;22.98;27.67;29.61;29.56;29.26;21.39;19.8;20.46;19.74;19.52;17.62;17.66;17.55;16.86;16.96;16.91;19.5;20.76;19.99;22.74;19.63;19.07;17.01;16.36;20.18;23.07;26.09;29.2;31.11;16.94;17.03;15.81;16.81;18.53;19.04;17.92;19.55;15.84;15.92;16.19;15.35;16.64;16.63;15.55;16.2;16.55;16.51;16.62;18.38;20.2;18.52;20.85;14.69;13.9;12.64;13.46;14.6;14.75;15.03;15.06;14.88;15.22;12.62;12.12;12.15;10.77;11.99;11.79;12.65;12.73;14.1;12.49;13.32;13.15;13.5;13.89;14.78;12.89;13.04;12.33;13.19;13.62;14.51;15.57;14.96;11.9;12.22;12.52;12.43;12.65;12.09;11.99;12.23;12.33;12.66;12.17;12.81;12.69;13.69;14.25;14.73;16.79;14.7;15.54;18.9;15.91;23.99;24.66;26.07;27.6;25.87;27.67;28.98;29.7;31.82;32.17;29.29;28.72;27.85;27.74;27.75;27.42;27.04;27.36;26.96;25.87;34.14;37.67;38.4;35.78;37.11;12.97;12.71;12.03;12.41;13.66;14.63;15.3;15.56;17.72;16.15;16.78;17.88;10.79;11.45;11.79;11.93;11.62;10.12;10.91;10.63;11.09;11.75;12.4;15.57;14.09;10.99;11.81;11.63;11.32;11.91;13.0;12.64;11.02;11.1;11.39;12.04;11.96;12.95;14.34;15.66;11.28;11.61;12.51;13.26;12.69;13.23;15.43;14.74;15.31;72.42;73.09;67.45;64.5;62.03;76.39;78.65;81.16;79.19;81.37;85.35;94.2;95.09;104.13;113.85;120.24;118.86;125.55;129.41;130.83;120.52;125.84;129.6;130.96;131.56;131.52;132.31;131.49;130.45;131.54;131.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1;31 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;31 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YX1_C:TYR.7-.;5YX1_C:PHE.8-.;5YX1_C:MET.10-.;5YX1_C:ARG.11-.;5YX1_C:GLY.12-.;5YX1_C:ARG.13-.;5YX1_C:ALA.14-.;5YX1_C:ILE.16-.;5YX1_C:ILE.17-.;5YX1_C:TRP.38-.;5YX1_C:PRO.39-.;5YX1_C:LYS.42-.;5YX1_C:LEU.45-.;5YX1_C:PHE.47-.;5YX1_C:GLY.48-.;5YX1_C:LYS.49-.;5YX1_C:ILE.50-.;5YX1_C:PRO.51-.;5YX1_C:ILE.52-.;5YX1_C:HIS.61-.;5YX1_C:GLN.62-.;5YX1_C:SER.63-.;5YX1_C:LEU.64-.;5YX1_C:ALA.65-.;5YX1_C:ILE.66-.;5YX1_C:ASP.95-.;5YX1_C:SER.99-.;5YX1_C:TRP.103-.;5YX1_C:ALA.104-.;5YX1_C:TYR.151-.;5YX1_D:ALA.89-.;5YX1_D:ASP.92-.;5YX1_D:THR.93-.;5YX1_D:ASP.95-.;5YX1_D:ASP.96-.;5YX1_J:MG..-.;5YX1_L:UX4..-. 0.0 0.0 0.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 17.47;16.35;15.85;14.01;15.47;17.63;18.18;20.75;23.12;22.9;24.19;25.77;24.56;24.7;26.18;29.97;31.81;34.16;33.76;30.84 17.469999313354492;16.349998474121094;15.850000381469727;14.010000228881836;15.469999313354492;17.630001068115234;18.18000030517578;20.75;23.1200008392334;22.899999618530273;24.190000534057617;25.770000457763672;24.559999465942383;24.700000762939453;26.18000030517578;29.969999313354492;31.809999465942383;34.15999984741211;33.76000213623047;30.84000015258789 15.469999313354492;15.569999694824219;15.640000343322754;15.610000610351562;15.610000610351562;16.600000381469727;17.010000228881836;18.68000030517578;20.46500015258789;19.740001678466797;24.559999465942383;25.6200008392334;24.920000076293945;23.980000495910645;23.70500087738037;30.84000015258789;31.670000076293945;30.84000015258789;29.420000076293945;31.799999237060547 False 20.0 20.0 0.0 0.368934154510498 3.563526391983032 1.39 0.2159 0.1847 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.43 5.05 7634.0 0.9928313898334284 21.10093012835488 17.94999885559082 1.39 1.39 ? 5YX1 True 0.0312 False True 5YX1_GSH_K 5yx1 2017-12-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.39 5yx1__2__1.C_1.D__1.K_1.L 5yx1 2 holo 34 20 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.K;1.L C;C 3;4 5yx1__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -31.159799999999997;-33.3797;49.2551 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 17 16 1.C_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_49_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_13_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_95_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.R;1.L C;C 6;4 1.C_62_61;1.C_49_48;1.C_38_37;1.C_50_49;1.C_63_62;1.C_95_94;1.C_42_41;1.C_64_63;1.C_13_12;1.D_96_95 1.C_7_6;1.C_8_7;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98;1.D_92_91;1.D_96_95 15.0 0.73 18.0 0.85 23.0 Some GSH -505510 277 5YX1__M__GSH 0.941 0.103 18.34 1.0 20.0 1.0 D 301.0 M 3.0 . True 0.073;0.069;0.078;0.063;0.072;0.125;0.071;0.07;0.095;0.081;0.089;0.1;0.069;0.068;0.084;0.11;0.101;0.072;0.063;0.055;0.061;0.077;0.065;0.075;0.055;0.084;0.072;0.086;0.062;0.078;0.069;0.096;0.083;0.067;0.062;0.027;0.132 0.008;-0.344;0.11;-0.456;-0.289;0.864;-0.003;-0.089;0.375;-0.257;0.372;0.11;-0.099;-0.382;0.2;1.494;-0.126;-0.241;-0.33;-0.399;-0.838;-0.055;-0.295;-0.127;-0.509;-0.168;-0.136;0.221;-0.288;-0.018;-0.344;0.366;0.498;-0.153;-0.316;nan;nan 0.959;0.952;0.963;0.948;0.947;0.804;0.983;0.965;0.939;0.965;0.986;0.909;0.985;0.985;0.966;0.809;0.908;0.913;0.957;0.969;0.971;0.958;0.968;0.966;0.984;0.974;0.974;0.952;0.985;0.974;0.961;0.884;0.937;0.913;0.976;0.997;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.23;9.47;10.07;11.19;9.42;11.8;12.21;11.84;12.79;12.52;13.97;16.05;14.21;12.1;11.85;11.88;12.98;12.08;12.68;12.35;13.69;14.25;14.73;16.79;14.7;15.54;18.9;15.91;16.83;17.31;17.8;18.43;16.72;16.85;16.9;17.21;27.92;27.85;26.98;25.77;29.44;31.98;36.19;32.93;9.62;9.23;10.6;10.45;9.42;9.43;9.85;9.15;10.75;9.67;10.21;10.78;10.67;12.05;11.63;10.87;13.94;15.6;17.48;16.61;19.47;18.62;19.96;11.83;12.32;10.68;10.08;15.12;18.09;24.59;23.12;9.25;9.31;9.0;8.86;9.66;9.55;10.6;11.82;12.9;12.32;13.57;9.44;9.36;9.42;9.61;9.73;10.42;10.17;11.42;11.69;14.02;16.46;20.53;19.43;23.17;22.64;8.61;8.41;8.34;8.16;8.67;8.33;8.28;8.01;8.86;8.9;8.94;8.65;9.11;7.64;8.02;7.77;8.33;8.03;8.29;8.14;8.38;21.94;23.37;25.62;23.58;23.3;25.12;25.12;21.99;26.39;22.76;21.59;21.11;21.29;20.81;24.93;24.8;26.24;23.18;24.92;25.38;26.67;27.97;29.57;24.33;21.31;20.42;22.52;20.32;19.19;19.68;18.78;14.75;14.49;13.82;15.19;13.94;13.92;14.07;14.04;14.4;13.43;13.7;13.73;13.95;13.87;13.68;13.08;12.54;11.55;10.9;13.62;16.17;18.57;21.45;22.59;10.06;10.24;9.8;10.76;10.9;11.38;11.16;12.86;9.09;9.32;8.97;9.45;9.92;10.12;9.71;8.88;8.73;8.56;9.0;9.11;10.5;9.3;11.15;10.15;10.03;9.57;9.7;10.56;10.27;11.2;10.89;10.99;11.36;9.17;9.52;8.98;9.18;10.5;11.11;12.02;11.87;12.67;9.6;9.62;9.61;8.83;10.3;11.53;9.61;10.25;9.54;9.71;12.09;12.97;14.59;13.97;9.53;9.96;9.52;9.58;11.1;9.61;9.7;9.81;9.68;9.32;9.27;10.05;9.59;11.02;11.1;11.39;12.04;11.96;12.95;14.34;15.66;14.81;17.38;16.93;19.06;18.28;22.9;18.65;19.16;21.63;22.55;18.74;16.89;16.45;16.35;16.42;16.18;16.84;16.8;16.65;17.08;22.82;25.14;26.34;27.34;25.66;8.88;8.95;9.41;9.13;9.86;9.9;11.19;9.77;11.51;10.15;10.48;10.62;15.31;28.75;23.37;26.43;27.51;28.18;21.63;19.13;18.72;21.54;20.63;21.27;22.33;22.02;24.3;26.33;30.04;28.95;31.44;34.48;29.88;28.0;33.21;36.17;38.65;37.82;40.48;42.47;43.11;43.49;42.6;39.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;9;13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;31 5;8;7;8;8;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;31 5;8;7;8;8;8;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;31 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YX1_C:ALA.89-.;5YX1_C:ASP.92-.;5YX1_C:THR.93-.;5YX1_C:ASP.95-.;5YX1_C:ASP.96-.;5YX1_C:ASN.122-.;5YX1_D:TYR.7-.;5YX1_D:PHE.8-.;5YX1_D:MET.10-.;5YX1_D:ARG.11-.;5YX1_D:GLY.12-.;5YX1_D:ARG.13-.;5YX1_D:ALA.14-.;5YX1_D:ILE.16-.;5YX1_D:ILE.17-.;5YX1_D:TRP.38-.;5YX1_D:LYS.42-.;5YX1_D:LEU.45-.;5YX1_D:PHE.47-.;5YX1_D:GLY.48-.;5YX1_D:LYS.49-.;5YX1_D:ILE.50-.;5YX1_D:PRO.51-.;5YX1_D:ILE.52-.;5YX1_D:HIS.61-.;5YX1_D:GLN.62-.;5YX1_D:SER.63-.;5YX1_D:LEU.64-.;5YX1_D:ALA.65-.;5YX1_D:ILE.66-.;5YX1_D:ASP.95-.;5YX1_D:SER.99-.;5YX1_D:TRP.103-.;5YX1_D:ALA.104-.;5YX1_D:TYR.151-.;5YX1_J:MG..-.;5YX1_N:UX4..-. 0.0 0.0 0.0 0.0 0.0 False False M . 3.0 20.0 20.0 0.0 False 15.47;15.08;14.71;15.12;11.62;16.32;15.96;16.73;19.17;15.82;16.86;17.71;15.92;16.49;18.76;21.39;24.12;24.28;27.38;27.84 15.469999313354492;15.079999923706055;14.710000038146973;15.120000839233398;11.620000839233398;16.31999969482422;15.960000038146973;16.73000144958496;19.170000076293945;15.820000648498535;16.85999870300293;17.71000099182129;15.920000076293945;16.489999771118164;18.760000228881836;21.389999389648438;24.1200008392334;24.280000686645508;27.3799991607666;27.84000015258789 13.994999885559082;12.949999809265137;12.095000267028809;11.960000038146973;11.375;14.144999980926514;13.775000095367432;15.920000076293945;16.8799991607666;15.960000038146973;18.680001258850098;18.690000534057617;18.56999969482422;16.874999046325684;16.38499927520752;21.110000610351562;21.44999885559082;22.59000015258789;22.59000015258789;24.1200008392334 False 20.0 20.0 0.0 0.3643591403961181 3.563526391983032 1.39 0.2159 0.1847 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.43 5.05 7634.0 0.9928313898334284 21.10093012835488 17.94999885559082 1.39 1.39 ? 5YX1 True 0.0312 False True 5YX1_GSH_M 5yx1 2017-12-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.39 5yx1__2__1.C_1.D__1.M_1.N 5yx1 2 holo 37 19 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M;1.N D;D 3;4 5yx1__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 -13.969649999999998;-24.132749999999998;40.94255 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_95_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.S;1.N D;D 6;4 1.D_63_62;1.D_50_49;1.D_42_41;1.D_62_61;1.D_64_63;1.D_13_12;1.D_95_94;1.D_49_48;1.C_96_95 1.C_92_91;1.C_96_95;1.D_7_6;1.D_8_7;1.D_10_9;1.D_13_12;1.D_38_37;1.D_42_41;1.D_45_44;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98;1.D_151_150 15.0 0.73 18.0 1.12 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.37'] ['20.83'] ['0.65'] ['4.51'] ['138.45'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.17'] ['1.23'] ['O12,C1,CA1', 'OE1,CD1,CG1'] ['639', '2669'] ['113.38', '122.02'] ['3.41', '1.83'] ['0.00', '0.00'] ['2.12', '-2.23'] ['120.61', '117.95'] ['O11', 'C1'] ['2.28', '2.24'] ['0.66', '0.48'] ['3', '17'] Pass GSH -505513 280 5YX1__F__GSH 0.907 0.117 25.98 1.0 20.0 1.0 A 202.0 F 3.0 . True 0.066;0.135;0.126;0.112;0.046;0.139;0.058;0.08;0.072;0.242;0.174;0.121;0.109;0.116;0.081;0.062;0.087;0.071;0.06;0.071;0.056;0.05;0.047;0.08;0.044;0.067;0.06;0.079;0.106;0.196;0.072;0.073;0.051;0.068;0.066;0.059;0.033 -0.177;2.144;1.126;0.342;-0.603;0.863;-0.395;0.055;-0.236;2.747;3.856;1.036;0.016;1.211;0.289;-0.24;-0.375;-0.273;-0.413;-0.273;-0.489;-0.795;-0.659;0.023;-0.772;-0.418;-0.511;0.01;1.347;3.315;0.031;0.008;-0.678;-0.158;-0.4;-0.53;nan 0.948;0.882;0.833;0.838;0.968;0.84;0.978;0.924;0.922;0.74;0.813;0.808;0.753;0.89;0.92;0.966;0.972;0.952;0.949;0.958;0.961;0.977;0.973;0.945;0.976;0.935;0.956;0.925;0.858;0.856;0.936;0.958;0.979;0.962;0.974;0.972;0.993 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.05;21.91;23.78;24.28;20.55;20.21;19.69;20.26;19.71;19.38;19.62;19.49;24.59;27.44;26.84;26.18;27.22;30.86;31.98;32.13;31.9;32.36;33.52;26.69;27.72;23.66;21.87;31.26;35.68;43.8;43.53;21.97;19.07;19.83;18.9;18.5;18.23;18.51;17.95;19.79;20.32;18.48;17.56;18.03;17.37;16.94;16.91;17.36;18.04;19.32;18.84;21.61;24.62;29.98;35.56;39.08;39.32;17.84;17.99;16.49;16.6;18.75;15.52;16.16;15.66;15.21;15.7;15.89;16.36;15.87;15.66;16.21;16.59;17.58;16.74;16.8;17.54;17.14;47.55;49.56;50.0;48.8;51.64;54.01;55.08;57.21;56.01;47.09;44.34;46.71;45.56;42.45;39.61;37.1;36.04;35.02;36.07;35.52;34.67;34.6;35.74;48.53;48.47;47.33;47.99;48.19;48.79;48.95;32.35;32.86;34.74;31.08;31.99;31.61;31.39;31.92;31.54;33.05;30.46;27.53;26.43;30.76;32.47;31.75;32.97;21.45;20.66;21.38;20.7;20.59;18.4;17.88;18.15;17.7;17.67;17.9;21.04;21.33;21.22;21.74;21.2;21.38;18.96;18.72;23.73;26.92;29.51;32.65;34.36;18.84;18.79;17.9;18.09;19.35;19.64;18.51;20.77;17.82;17.91;18.82;18.37;17.13;18.76;17.76;19.42;20.82;20.37;20.72;21.65;23.09;22.73;24.62;17.14;15.64;14.14;14.8;15.51;15.23;15.21;15.73;14.74;15.89;13.59;13.65;12.5;11.1;13.17;12.7;12.42;13.26;13.45;13.72;14.14;14.1;14.24;15.13;15.96;14.39;13.75;13.64;14.14;14.32;15.71;16.34;15.65;13.72;13.39;14.34;14.92;13.94;14.04;14.03;14.09;14.61;13.85;13.92;13.49;13.96;13.58;14.92;14.6;15.8;15.69;17.69;20.8;19.55;23.25;25.36;26.29;29.33;25.79;28.08;35.07;35.08;37.32;38.21;34.07;32.43;31.53;31.81;32.73;31.86;32.36;32.95;32.52;31.29;41.82;44.69;46.49;47.12;45.2;13.47;12.73;13.13;12.37;13.75;14.81;17.06;15.68;18.06;15.97;16.61;18.19;12.29;12.77;12.45;12.8;13.2;11.12;11.48;11.5;11.5;11.91;12.88;16.11;13.8;11.29;12.02;12.16;12.23;12.54;13.38;13.03;11.54;11.38;10.99;11.75;11.22;13.16;13.97;15.33;11.54;12.27;12.76;13.73;12.91;13.9;15.85;15.17;14.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YX1_A:TYR.7-.;5YX1_A:PHE.8-.;5YX1_A:MET.10-.;5YX1_A:ARG.11-.;5YX1_A:GLY.12-.;5YX1_A:ARG.13-.;5YX1_A:ALA.14-.;5YX1_A:ILE.16-.;5YX1_A:ILE.17-.;5YX1_A:GLN.35-.;5YX1_A:TRP.38-.;5YX1_A:PRO.39-.;5YX1_A:LYS.42-.;5YX1_A:LEU.45-.;5YX1_A:PHE.47-.;5YX1_A:GLY.48-.;5YX1_A:LYS.49-.;5YX1_A:ILE.50-.;5YX1_A:PRO.51-.;5YX1_A:ILE.52-.;5YX1_A:HIS.61-.;5YX1_A:GLN.62-.;5YX1_A:SER.63-.;5YX1_A:LEU.64-.;5YX1_A:ALA.65-.;5YX1_A:ILE.66-.;5YX1_A:ASP.95-.;5YX1_A:SER.99-.;5YX1_A:TRP.103-.;5YX1_A:ALA.104-.;5YX1_A:TYR.151-.;5YX1_B:ALA.89-.;5YX1_B:ASP.92-.;5YX1_B:THR.93-.;5YX1_B:ASP.95-.;5YX1_B:ASP.96-.;5YX1_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 17.73;17.45;17.41;17.7;15.01;19.73;20.71;24.55;26.04;26.43;27.29;27.55;25.29;27.93;30.86;32.92;34.6;37.12;35.38;37.86 17.73000144958496;17.44999885559082;17.40999984741211;17.700000762939453;15.010000228881836;19.73000144958496;20.71000099182129;24.549999237060547;26.040000915527344;26.43000030517578;27.290000915527344;27.549999237060547;25.290000915527344;27.93000030517578;30.85999870300293;32.92000198364258;34.599998474121094;37.119998931884766;35.380001068115234;37.86000061035156 15.960000038146973;17.38499927520752;17.690000534057617;17.364998817443848;17.56999969482422;18.065000534057617;18.720001220703125;19.41999912261963;20.95500087738037;20.45500087738037;22.73500156402588;26.040000915527344;24.6200008392334;24.56999969482422;21.074999809265137;29.210000038146973;31.46500015258789;30.85999870300293;31.949999809265137;28.90999984741211 False 20.0 20.0 0.0 0.3601818084716797 3.563526391983032 1.39 0.2159 0.1847 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.43 5.05 7634.0 0.9928313898334284 21.10093012835488 17.94999885559082 1.39 1.39 ? 5YX1 True 0.0312 False True 5YX1_GSH_F 5yx1 2017-12-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.39 5yx1__1__1.A_1.B__1.F 5yx1 1 artifact 18 14 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F A 3 5yx1__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 5.03245;-10.02125;-6.591800000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 14 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_63_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_63_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_49_type:hydrophobic_contacts;1.A_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.P A 6 1.A_62_61;1.A_49_48;1.A_50_49;1.A_63_62;1.A_42_41;1.A_64_63;1.B_96_95 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.B_92_91;1.B_96_95 15.0 0.71 18.0 1.12 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['23.55'] ['18.57'] ['2.65'] ['2.56'] ['-43.85'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.03'] ['2.10'] ['120.55'] Pass GSH -507675 58 2HQM__F__GSH 0.818 0.327 44.95 0.6 20.0 1.0 A 3001.0 F 5.0 . True 0.117;0.099;0.213;0.074;0.1;0.12;0.109;0.074;0.085;0.101;0.2;0.134;0.093;0.111;0.169;0.122;0.218;0.095;0.081;0.109;0.102;0.08;0.079;0.088;0.089;0.297 -0.568;-0.897;0.302;-1.154;-1.102;-0.762;-0.749;-1.266;-1.353;-1.089;0.019;-0.533;-1.121;-0.735;0.132;-0.443;0.242;-0.828;-1.153;-0.987;-0.893;-1.468;-1.159;-1.303;-1.188;1.507 0.98;0.976;0.891;0.986;0.971;0.974;0.976;0.981;0.979;0.974;0.926;0.948;0.974;0.969;0.953;0.964;0.917;0.971;0.985;0.972;0.976;0.993;0.985;0.979;0.979;0.738 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.28;18.57;18.3;17.62;19.55;17.52;17.1;21.11;22.99;24.42;23.62;21.15;20.09;22.12;21.29;28.12;31.28;26.89;25.36;43.13;61.1;71.34;78.07;76.81;23.27;20.92;18.94;16.56;20.74;20.03;18.46;19.59;17.88;20.09;18.09;19.49;15.66;24.84;18.47;19.53;18.13;20.34;20.06;20.5;22.35;21.01;22.57;20.03;19.38;18.3;18.91;22.64;24.65;27.98;26.25;18.12;15.46;15.84;14.84;13.74;12.82;11.73;16.52;14.19;14.91;12.49;16.46;18.58;10.23;22.22;23.33;24.87;27.07;26.94;25.71;27.43;30.34;30.43;32.57;30.49;34.94;32.78;32.52;40.85;49.35;55.95;59.62;61.89;29.85;31.36;32.57;34.09;29.75;28.54;29.67;26.79;29.32;24.64;24.53;24.11;23.81;23.15;24.23;23.74;23.4;23.97;23.56;21.24;20.28;20.66;21.98;21.46;21.85;21.34;24.05;27.76;29.48;28.84;29.88;33.29;37.73;41.2;40.64;29.6;29.77;28.48;26.89;29.26;32.72;30.16;30.08;26.67;26.37;37.25;48.12;56.37;60.22;62.16;18.99;18.51;19.26;18.13;18.08;18.88;17.37;18.63;18.01;17.77;16.94;18.43;15.42;15.26;18.73;18.53;17.83;18.15;17.84;19.48;21.72;22.9;23.19;23.98;23.36;17.81;16.47;16.14;18.46;14.34;15.84;15.42;14.27;16.42;14.69;14.56;12.14;17.95;16.35;16.32;18.78;17.03;19.57;18.19;19.98;16.92;15.88;14.62;14.56;13.66;13.48;14.72;14.5;14.7;15.38;15.65;14.01;14.63;13.97;13.26;14.44;14.44;9.22;22.6;14.05;15.53;14.31;15.37;16.77;14.05;14.12;38.9;25.29;26.56;26.89;23.36;20.72;19.35;19.9;19.82;20.61;17.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;10;7;9;10;9;8;9;10;10;9;8;13;9;7;10;8;8;12;13;10;11;9;8;12 7;8;9;6;8;9;8;7;8;9;9;8;7;12;8;6;9;7;7;11;12;9;10;8;7;11 7;8;9;6;8;9;8;7;8;9;9;8;7;12;8;6;9;7;7;11;12;9;10;8;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HQM_A:THR.219-.;2HQM_A:ASP.225-.;2HQM_A:GLU.226-.;2HQM_A:CYS.227-.;2HQM_A:ILE.228-.;2HQM_A:GLN.229-.;2HQM_A:ASN.230-.;2HQM_A:THR.231-.;2HQM_A:ILE.232-.;2HQM_A:GLU.377-.;2HQM_A:LYS.378-.;2HQM_A:ILE.381-.;2HQM_A:VAL.391-.;2HQM_A:TYR.392-.;2HQM_A:ASN.393-.;2HQM_A:SER.394-.;2HQM_A:LYS.395-.;2HQM_A:PRO.409-.;2HQM_A:THR.410-.;2HQM_A:ARG.411-.;2HQM_A:TYR.412-.;2HQM_A:LYS.413-.;2HQM_A:HIS.427-.;2HQM_A:ILE.428-.;2HQM_A:VAL.429-.;2HQM_A:ARG.471-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 20.0 False 52.41;51.26;53.11;53.36;54.41;47.63;42.1;39.15;35.76;38.11;36.81;39.52;40.7;32.83;27.41;43.64;49.34;52.54;54.11;54.82 52.40999984741211;51.26000213623047;53.1099967956543;53.36000061035156;54.40999984741211;47.62999725341797;42.099998474121094;39.14999771118164;35.76000213623047;38.1099967956543;36.80999755859375;39.52000045776367;40.70000076293945;32.82999801635742;27.40999984741211;43.63999938964844;49.34000015258789;52.540000915527344;54.1099967956543;54.81999969482422 32.054999351501465;30.385000228881836;35.76000213623047;40.7599983215332;35.72500038146973;30.43000030517578;27.704999923706055;27.43000030517578;26.889999389648438;29.479999542236328;27.760000228881836;29.479999542236328;28.65999984741211;24.3149995803833;20.415000915527344;31.5;33.290000915527344;38.62999725341797;37.26999855041504;37.26999855041504 True 20.0 20.0 0.0 0.2606039047241211 5.327283143997192 2.4 0.2050 0.202 12.24 0.33 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.93 0.11 8152.0 2.174815164214142 26.892820253631903 23.040000915527344 2.4 2.4 ? 2HQM True 0.0029999999999999 False False 2HQM_GSH_F 2hqm 2006-07-19 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.3 2.4 2hqm__1__1.A__1.F 2hqm 1 artifact 15 4 1.A A 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.A A 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.F A 5 2hqm__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 28.52585;48.80585;-18.6055 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True NAG:C:C1;CYS:A:SG;GSH:F:SG2;ASN:A:ND2 False True True 3 15 4 1.A_230_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_230_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.A_413_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_226_type:hydrophobic_contacts 1.A A 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.A A 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.V A 7 1.A_226_216;1.A_230_220;1.A_413_402 1.A_225_215;1.A_226_216;1.A_227_217;1.A_228_218;1.A_230_220;1.A_231_221;1.A_377_366;1.A_378_367;1.A_393_382;1.A_394_383;1.A_395_384;1.A_411_400;1.A_412_401;1.A_413_402;1.A_429_418 14.0 1.53 18.0 1.68 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['677', '439', '439', '42', '47', '116'] ['45.71', '71.83', '79.92', '80.79', '62.33', '76.35'] ['34.28', '30.05', '30.15', '44.45', '25.91', '37.85'] ['0.55', '1.63', '2.90', '27.93', '14.34', '7.21'] ['4.58', '0.91', '0.46', '0.00', '0.00', '2.59'] ['-136.36', '166.57', '-4.76', '-12.54', '-140.85', '158.00'] ['CB1,CA1', 'O12,C1', 'OE1,CD1', 'O2,C2'] ['31', '7199', '10000', '10000'] ['1.53', '1.30', '1.23', '1.23'] ['0.02', '0.03', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-2.45', '-2.85', '2.17', '2.50'] ['1.47', '1.21', '1.27', '1.28'] ['CB1,CA1,N1', 'O11,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['31', '639', '2669', '471', '34', '655', '241'] ['110.17', '122.14', '122.02', '115.83', '114.19', '121.37', '113.06'] ['2.62', '3.53', '1.83', '1.73', '1.12', '2.48', '3.08'] ['0.95', '0.15', '0.01', '0.16', '0.85', '0.50', '1.37'] ['2.55', '-2.65', '-2.00', '2.19', '-3.52', '-2.61', '-2.28'] ['116.86', '112.79', '118.36', '119.63', '110.24', '114.91', '106.03'] ['HA1', 'HA1', 'HA1', 'HA1', 'HB13', 'CB1', 'CA1', 'HB12'] ['2.19', '1.72', '2.30', '1.91', '1.96', '2.43', '2.44', '1.96'] ['0.73', '0.71', '0.62', '0.52', '0.66', '0.48', '0.47', '0.47'] ['23', '30', '51', '90', '43', '110', '118', '122'] yes 0.0 8.0 Fail GSH -507684 67 2HQM__O__GSH 0.864 0.317 41.75 0.6 20.0 1.0 B 4001.0 O 5.0 . True 0.124;0.092;0.176;0.078;0.1;0.114;0.104;0.089;0.079;0.083;0.108;0.094;0.245;0.167;0.128;0.085;0.094;0.166;0.129;0.263;0.08;0.112;0.087;0.086;0.081;0.077;0.086;0.333;0.167 -0.573;-0.996;-0.158;-1.075;-1.102;-0.844;-0.822;-1.023;-1.453;-1.123;-0.66;-1.176;0.576;-0.27;-0.634;-1.255;-1.033;0.088;-0.334;0.799;-1.169;-0.947;-1.156;-1.394;-1.322;-1.189;-1.238;1.984;nan 0.981;0.971;0.917;0.984;0.969;0.967;0.969;0.973;0.981;0.968;0.975;0.982;0.936;0.932;0.957;0.975;0.973;0.921;0.974;0.917;0.979;0.973;0.979;0.991;0.987;0.983;0.99;0.678;0.915 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7999999999999999 18.5;21.4;21.43;20.23;18.98;19.24;16.95;17.36;15.99;17.46;16.16;21.25;22.64;23.31;23.0;21.36;21.69;22.66;19.96;25.36;30.03;27.07;24.16;40.07;57.93;67.55;73.84;72.74;20.4;19.47;19.04;16.09;20.72;23.03;17.05;16.57;18.03;20.84;17.98;18.78;13.37;22.53;17.28;20.54;18.34;20.0;21.71;22.18;23.54;21.05;23.77;19.15;19.06;17.84;16.57;22.42;24.4;27.1;24.77;18.17;15.06;14.68;15.7;14.76;12.74;11.56;16.48;15.44;14.81;14.25;15.35;16.28;10.37;23.84;18.11;16.94;17.45;20.21;19.54;23.08;20.94;24.53;20.45;19.85;20.42;21.29;20.06;21.36;22.59;26.32;27.93;26.69;26.49;27.03;28.63;29.71;28.5;32.15;35.91;33.16;33.12;43.26;54.02;61.63;65.72;68.39;31.23;30.38;28.67;28.73;30.55;31.71;32.68;30.6;36.3;31.52;33.13;35.92;36.17;30.37;28.83;29.83;27.13;28.45;25.29;24.85;22.24;22.83;20.92;21.87;24.71;25.07;26.26;27.28;24.98;24.64;24.35;23.22;24.56;24.13;26.2;24.7;29.05;31.38;31.78;32.42;33.3;36.86;40.38;36.57;31.57;30.86;29.08;27.12;31.08;33.22;29.48;31.09;26.42;26.02;37.82;48.89;57.2;61.72;64.7;17.24;16.54;15.58;14.84;16.55;15.69;14.93;15.28;15.77;15.14;15.51;15.91;18.54;21.15;22.83;23.0;22.38;20.85;15.66;16.95;15.62;15.96;14.38;14.94;15.84;15.16;16.5;15.64;15.44;16.32;17.24;16.65;17.68;18.77;18.26;18.41;18.72;18.21;18.77;20.44;19.92;20.81;18.79;20.29;17.16;16.78;14.86;13.02;15.16;12.0;13.07;14.37;13.5;14.57;14.2;14.01;13.84;14.52;13.65;14.06;15.19;12.21;14.08;39.27;26.56;27.41;26.89;22.51;22.35;19.6;20.15;19.91;19.0;21.77;30.01;33.49;30.11;30.85;29.84;32.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;7;9;10;9;8;9;9;7;10;10;10;9;8;13;9;7;10;8;12;13;10;8;11;8;12;6 11;8;9;6;8;9;8;7;8;8;6;9;9;9;8;7;12;8;6;9;7;11;12;9;7;10;7;11;6 11;8;9;6;8;9;8;7;8;8;6;9;9;9;8;7;12;8;6;9;7;11;12;9;7;10;7;11;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HQM_B:PHE.224-.;2HQM_B:ASP.225-.;2HQM_B:GLU.226-.;2HQM_B:CYS.227-.;2HQM_B:ILE.228-.;2HQM_B:GLN.229-.;2HQM_B:ASN.230-.;2HQM_B:THR.231-.;2HQM_B:ILE.232-.;2HQM_B:ASP.234-.;2HQM_B:SER.376-.;2HQM_B:GLU.377-.;2HQM_B:LYS.378-.;2HQM_B:GLU.379-.;2HQM_B:ILE.381-.;2HQM_B:VAL.391-.;2HQM_B:TYR.392-.;2HQM_B:ASN.393-.;2HQM_B:SER.394-.;2HQM_B:LYS.395-.;2HQM_B:THR.410-.;2HQM_B:ARG.411-.;2HQM_B:TYR.412-.;2HQM_B:LYS.413-.;2HQM_B:VAL.415-.;2HQM_B:HIS.427-.;2HQM_B:VAL.429-.;2HQM_B:ARG.471-.;2HQM_S:GOL..-. 6.0 0.0 0.0 0.0 0.0 False False O . 5.0 20.0 20.0 20.0 False 48.1;47.3;48.16;49.65;48.03;45.0;40.48;37.65;36.55;36.13;34.18;37.82;38.73;30.76;23.44;40.79;45.27;47.88;49.69;49.39 48.099998474121094;47.29999923706055;48.15999984741211;49.64999771118164;48.029998779296875;45.0;40.480003356933594;37.64999771118164;36.54999923706055;36.12999725341797;34.18000030517578;37.81999969482422;38.72999954223633;30.760000228881836;23.440000534057617;40.790000915527344;45.27000045776367;47.880001068115234;49.689998626708984;49.38999938964844 34.18000030517578;28.5;29.270000457763672;34.18000030517578;27.530000686645508;28.5;27.050000190734863;25.924999237060547;25.0649995803833;25.35999870300293;25.0649995803833;28.84000015258789;27.40000057220459;23.235000610351562;20.849998474121094;31.3799991607666;32.42000198364258;38.72999954223633;40.380001068115234;40.380001068115234 True 20.0 20.0 0.0 0.2905879020690918 5.327283143997192 2.4 0.2050 0.202 12.24 0.33 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.93 0.11 8152.0 2.174815164214142 26.892820253631903 23.040000915527344 2.4 2.4 ? 2HQM True 0.0029999999999999 False False 2HQM_GSH_O 2hqm 2006-07-19 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.3 2.4 2hqm__1__1.B__1.O 2hqm 1 artifact 14 6 1.B B 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.B B 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.O B 5 2hqm__1__1.O 1 O GSH SMALLMOLECULE cofactor 11 9.619950000000001;30.272949999999998;18.802799999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True NAG:L:C1;CYS:B:SG;NAG:C:C1;CYS:A:SG;GSH:O:SG2;GSH:F:SG2;ASN:B:ND2;ASN:A:ND2 False True True 5 14 6 1.B_226_type:hydrophobic_contacts;1.B_226_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_394_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_230_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.B_378_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_413_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.B B 1 479 CATH__3.30.390.30,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF00070,Pfam__PF12831,UniProt__P41921,UniProt__P41921-2,UniProt__P41921-1 1.W B 7 1.B_394_383;1.B_413_402;1.B_230_220;1.B_378_367;1.B_226_216 1.B_225_215;1.B_226_216;1.B_227_217;1.B_228_218;1.B_230_220;1.B_231_221;1.B_377_366;1.B_378_367;1.B_393_382;1.B_394_383;1.B_395_384;1.B_411_400;1.B_412_401;1.B_413_402 14.0 1.51 18.0 2.22 23.0 ['N1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['42', '116'] ['52.30', '76.52'] ['44.45', '38.19'] ['0.57', '6.82'] ['4.76', '2.59'] ['-41.03', '158.39'] ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-3.31', '2.48', '2.36'] ['1.19', '1.28', '1.28'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['31', '639', '7200', '2669', '471', '85', '34', '655'] ['110.17', '122.14', '124.09', '122.02', '115.83', '109.76', '114.19', '121.37'] ['2.62', '3.53', '2.27', '1.83', '1.73', '2.06', '1.12', '2.48'] ['5.52', '0.03', '0.01', '0.07', '3.32', '0.02', '0.01', '0.05'] ['-4.28', '-3.06', '2.18', '-4.48', '4.92', '-2.37', '-2.77', '-2.21'] ['98.95', '111.35', '129.03', '113.82', '124.36', '104.88', '111.08', '115.89'] ['HA1', 'HA1', 'HA1', 'HA1', 'CA1', 'O2', 'HG12', 'CB1'] ['1.63', '2.25', '2.25', '1.87', '2.42', '2.44', '2.16', '2.48'] ['0.79', '0.67', '0.66', '0.57', '0.50', '0.50', '0.45', '0.44'] ['16', '40', '41', '66', '103', '105', '136', '144'] yes 0.0 8.0 Fail GSH -520977 12 3EIN__B__GSH 0.966 0.078 10.67 1.0 20.0 1.0 A 210.0 B 2.0 . True 0.075;0.075;0.061;0.094;0.087;0.078;0.079;0.091;0.068;0.081;0.065;0.082;0.08;0.079;0.092;0.066;0.077;0.083;0.083;0.084;0.077;0.084;0.1;0.134;0.107;0.121;0.079;0.084;0.097;0.095;0.068;0.112 0.253;0.075;-0.144;0.484;0.326;0.157;0.698;0.678;-0.164;0.28;-0.207;0.314;0.411;0.092;0.179;-0.185;0.237;0.394;0.284;0.434;0.441;-0.19;0.62;1.043;1.14;1.756;-0.095;0.13;0.977;0.243;0.023;1.482 0.977;0.967;0.986;0.977;0.981;0.982;0.985;0.979;0.965;0.947;0.98;0.944;0.965;0.977;0.965;0.98;0.978;0.985;0.979;0.974;0.98;0.984;0.99;0.98;0.987;0.983;0.982;0.988;0.958;0.965;0.965;0.904 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.52;7.8;7.43;7.75;7.86;8.11;9.13;9.08;10.08;9.57;10.19;11.86;7.97;9.16;9.09;8.96;9.97;11.05;14.15;12.4;9.53;10.11;9.78;10.99;8.82;8.38;8.12;8.18;8.78;9.45;8.32;7.63;7.64;7.82;8.5;9.99;7.67;7.95;7.72;8.61;8.6;9.23;8.57;7.31;7.35;7.42;8.12;7.81;8.17;7.3;7.55;8.07;8.63;7.8;8.76;8.17;10.37;11.51;12.07;13.34;11.14;11.01;11.26;11.29;14.37;13.88;13.65;13.52;14.05;16.9;17.56;18.06;9.4;9.34;9.37;9.84;9.42;9.06;9.91;9.33;9.88;10.29;10.07;10.69;12.0;15.38;11.88;11.79;13.95;13.63;12.67;10.61;10.27;9.52;11.18;9.77;10.88;10.12;11.2;9.97;9.76;8.83;8.73;7.97;8.46;8.16;7.77;8.33;8.01;8.53;7.9;7.89;8.34;8.22;9.44;9.17;9.31;10.15;8.39;9.03;8.08;9.02;9.47;10.11;10.94;12.12;12.68;13.46;7.42;8.25;7.89;8.82;8.92;13.4;10.29;7.82;7.52;6.99;7.93;8.34;9.38;10.24;11.03;6.8;6.85;6.58;7.06;7.26;7.62;7.56;6.61;6.93;6.87;8.32;7.27;7.99;8.45;7.1;7.11;6.73;7.52;7.11;7.43;8.62;7.89;9.76;9.75;8.61;11.46;10.83;11.5;6.4;6.9;6.89;7.01;6.93;7.34;7.81;8.08;10.56;6.66;6.71;6.99;7.09;7.45;7.53;6.82;7.42;7.14;8.16;7.58;7.3;7.63;7.56;8.08;8.56;9.2;6.91;7.31;7.17;8.09;7.88;7.14;7.23;7.5;8.2;7.35;7.44;8.34;8.15;7.46;8.2;8.58;8.96;8.26;8.59;8.78;10.42;9.06;6.99;7.29;7.62;8.67;7.03;7.52;8.61;7.95;7.6;8.14;8.01;8.0;9.35;10.04;10.88;11.56;11.48;12.47;12.05;13.53;8.31;9.3;8.25;9.18;9.85;13.24;15.79;19.95;20.65;10.24;11.29;11.86;11.93;12.62;12.65;13.84;15.1;14.01;15.57;14.02;15.46;12.46;13.7;14.24;16.39;14.84;15.21;16.82;17.35;18.1;18.39;18.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;C;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B 13;9;5;7;7;8;7;8;9;9;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;13;10;13;12 12;8;4;6;6;7;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;12;9;12;11 12;8;4;6;6;7;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;12;9;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3EIN_A:TYR.5-.;3EIN_A:LEU.7-.;3EIN_A:GLY.9-.;3EIN_A:SER.10-.;3EIN_A:SER.11-.;3EIN_A:PRO.12-.;3EIN_A:CYS.13-.;3EIN_A:VAL.16-.;3EIN_A:LEU.32-.;3EIN_A:LEU.34-.;3EIN_A:HIS.39-.;3EIN_A:LEU.40-.;3EIN_A:PHE.44-.;3EIN_A:ASN.48-.;3EIN_A:GLN.50-.;3EIN_A:HIS.51-.;3EIN_A:THR.52-.;3EIN_A:ILE.53-.;3EIN_A:PRO.54-.;3EIN_A:THR.55-.;3EIN_A:TRP.64-.;3EIN_A:GLU.65-.;3EIN_A:SER.66-.;3EIN_A:ARG.67-.;3EIN_A:ALA.68-.;3EIN_A:ILE.69-.;3EIN_A:GLN.70-.;3EIN_A:ASP.101-.;3EIN_A:TYR.106-.;3EIN_A:GLN.107-.;3EIN_A:TYR.114-.;3EIN_A:PHE.118-. 0.0 0.0 3.0 0.0 0.0 False True B . 2.0 20.0 20.0 0.0 False 9.07;9.14;7.48;8.08;8.27;8.43;10.0;10.86;16.74;9.92;9.66;10.24;10.03;10.82;14.1;10.12;11.31;11.93;13.59;13.66 9.069999694824219;9.140000343322754;7.480000019073486;8.079999923706055;8.269999504089355;8.429999351501465;10.0;10.860000610351562;16.740001678466797;9.920000076293945;9.660000801086426;10.239999771118164;10.029999732971191;10.820000648498535;14.100000381469727;10.120000839233398;11.3100004196167;11.929999351501465;13.59000015258789;13.660000801086426 8.429999351501465;8.079999923706055;8.0600004196167;7.890000343322754;7.885000228881836;8.620000839233398;8.585000038146973;9.199999809265137;10.029999732971191;9.069999694824219;10.0;9.894999980926514;9.449999809265137;9.380000114440918;9.849999904632568;10.110000610351562;10.120000839233398;10.049999713897705;10.11500072479248;10.0 False 20.0 20.0 0.0 0.1683225631713867 0.1757032871246338 1.13 0.16 0.14 1.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.49 1.93 2026.0 0.8221079633612881 13.999477009406457 12.210000038146973 1.126 1.13 ? 3EIN True 0.0199999999999999 False False 3EIN_GSH_B 3ein 2008-09-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.126 3ein__1__1.A__1.B 3ein 1 artifact 20 11 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.B A 2 3ein__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -11.467049999999997;50.900400000000005;0.9755499999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 11 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.C A 3 1.A_66_64;1.A_67_65;1.A_51_49;1.A_39_37;1.A_53_51;1.A_65_63 1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_34_32;1.A_39_37;1.A_40_38;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_102_100;1.A_106_104;1.A_114_112;2.A_99_97 15.0 2.93 12.0 1.32 15.0 ['CA1,N1', 'OE1,CD1', 'O2,C2'] ['21', '10000', '10000'] ['1.47', '1.23', '1.23'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.19', '7.14', '6.47'] ['1.42', '1.37', '1.36'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3'] ['471', '1899', '366'] ['115.83', '122.95', '116.54'] ['1.73', '1.69', '2.02'] ['0.06', '0.02', '0.04'] ['2.24', '-2.32', '2.07'] ['119.72', '119.03', '120.72'] Fail GSH -520978 13 3EIN__B__GSH 0.966 0.078 10.67 1.0 20.0 1.0 A 210.0 B 2.0 . True 0.075;0.075;0.061;0.094;0.087;0.078;0.079;0.091;0.068;0.081;0.065;0.082;0.08;0.079;0.092;0.066;0.077;0.083;0.083;0.084;0.077;0.084;0.1;0.134;0.107;0.121;0.079;0.084;0.097;0.095;0.068;0.112 0.253;0.075;-0.144;0.484;0.326;0.157;0.698;0.678;-0.164;0.28;-0.207;0.314;0.411;0.092;0.179;-0.185;0.237;0.394;0.284;0.434;0.441;-0.19;0.62;1.043;1.14;1.756;-0.095;0.13;0.977;0.243;0.023;1.482 0.977;0.967;0.986;0.977;0.981;0.982;0.985;0.979;0.965;0.947;0.98;0.944;0.965;0.977;0.965;0.98;0.978;0.985;0.979;0.974;0.98;0.984;0.99;0.98;0.987;0.983;0.982;0.988;0.958;0.965;0.965;0.904 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.52;7.8;7.43;7.75;7.86;8.11;9.13;9.08;10.08;9.57;10.19;11.86;7.97;9.16;9.09;8.96;9.97;11.05;14.15;12.4;9.53;10.11;9.78;10.99;8.82;8.38;8.12;8.18;8.78;9.45;8.32;7.63;7.64;7.82;8.5;9.99;7.67;7.95;7.72;8.61;8.6;9.23;8.57;7.31;7.35;7.42;8.12;7.81;8.17;7.3;7.55;8.07;8.63;7.8;8.76;8.17;10.37;11.51;12.07;13.34;11.14;11.01;11.26;11.29;14.37;13.88;13.65;13.52;14.05;16.9;17.56;18.06;9.4;9.34;9.37;9.84;9.42;9.06;9.91;9.33;9.88;10.29;10.07;10.69;12.0;15.38;11.88;11.79;13.95;13.63;12.67;10.61;10.27;9.52;11.18;9.77;10.88;10.12;11.2;9.97;9.76;8.83;8.73;7.97;8.46;8.16;7.77;8.33;8.01;8.53;7.9;7.89;8.34;8.22;9.44;9.17;9.31;10.15;8.39;9.03;8.08;9.02;9.47;10.11;10.94;12.12;12.68;13.46;7.42;8.25;7.89;8.82;8.92;13.4;10.29;7.82;7.52;6.99;7.93;8.34;9.38;10.24;11.03;6.8;6.85;6.58;7.06;7.26;7.62;7.56;6.61;6.93;6.87;8.32;7.27;7.99;8.45;7.1;7.11;6.73;7.52;7.11;7.43;8.62;7.89;9.76;9.75;8.61;11.46;10.83;11.5;6.4;6.9;6.89;7.01;6.93;7.34;7.81;8.08;10.56;6.66;6.71;6.99;7.09;7.45;7.53;6.82;7.42;7.14;8.16;7.58;7.3;7.63;7.56;8.08;8.56;9.2;6.91;7.31;7.17;8.09;7.88;7.14;7.23;7.5;8.2;7.35;7.44;8.34;8.15;7.46;8.2;8.58;8.96;8.26;8.59;8.78;10.42;9.06;6.99;7.29;7.62;8.67;7.03;7.52;8.61;7.95;7.6;8.14;8.01;8.0;9.35;10.04;10.88;11.56;11.48;12.47;12.05;13.53;8.31;9.3;8.25;9.18;9.85;13.24;15.79;19.95;20.65;10.24;11.29;11.86;11.93;12.62;12.65;13.84;15.1;14.01;15.57;14.02;15.46;12.46;13.7;14.24;16.39;14.84;15.21;16.82;17.35;18.1;18.39;18.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;C;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B 13;9;5;7;7;8;7;8;9;9;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;13;10;13;12 12;8;4;6;6;7;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;12;9;12;11 12;8;4;6;6;7;6;7;8;8;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;12;9;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3EIN_A:TYR.5-.;3EIN_A:LEU.7-.;3EIN_A:GLY.9-.;3EIN_A:SER.10-.;3EIN_A:SER.11-.;3EIN_A:PRO.12-.;3EIN_A:CYS.13-.;3EIN_A:VAL.16-.;3EIN_A:LEU.32-.;3EIN_A:LEU.34-.;3EIN_A:HIS.39-.;3EIN_A:LEU.40-.;3EIN_A:PHE.44-.;3EIN_A:ASN.48-.;3EIN_A:GLN.50-.;3EIN_A:HIS.51-.;3EIN_A:THR.52-.;3EIN_A:ILE.53-.;3EIN_A:PRO.54-.;3EIN_A:THR.55-.;3EIN_A:TRP.64-.;3EIN_A:GLU.65-.;3EIN_A:SER.66-.;3EIN_A:ARG.67-.;3EIN_A:ALA.68-.;3EIN_A:ILE.69-.;3EIN_A:GLN.70-.;3EIN_A:ASP.101-.;3EIN_A:TYR.106-.;3EIN_A:GLN.107-.;3EIN_A:TYR.114-.;3EIN_A:PHE.118-. 0.0 0.0 3.0 0.0 0.0 False True B . 2.0 20.0 20.0 0.0 False 9.07;9.14;7.48;8.08;8.27;8.43;10.0;10.86;16.74;9.92;9.66;10.24;10.03;10.82;14.1;10.12;11.31;11.93;13.59;13.66 9.069999694824219;9.140000343322754;7.480000019073486;8.079999923706055;8.269999504089355;8.429999351501465;10.0;10.860000610351562;16.740001678466797;9.920000076293945;9.660000801086426;10.239999771118164;10.029999732971191;10.820000648498535;14.100000381469727;10.120000839233398;11.3100004196167;11.929999351501465;13.59000015258789;13.660000801086426 8.429999351501465;8.079999923706055;8.0600004196167;7.890000343322754;7.885000228881836;8.620000839233398;8.585000038146973;9.199999809265137;10.029999732971191;9.069999694824219;10.0;9.894999980926514;9.449999809265137;9.380000114440918;9.849999904632568;10.110000610351562;10.120000839233398;10.049999713897705;10.11500072479248;10.0 False 20.0 20.0 0.0 0.1683225631713867 0.1757032871246338 1.13 0.16 0.14 1.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.49 1.93 2026.0 0.8221079633612881 13.999477009406457 12.210000038146973 1.126 1.13 ? 3EIN True 0.0199999999999999 False False 3EIN_GSH_B 3ein 2008-09-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.126 3ein__1__2.A__2.B 3ein 1 artifact 20 11 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 2.B A 2 3ein__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 11.467049999999997;50.900400000000005;-0.9755499999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 11 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 1.A;2.A A;A 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P20432 2.C A 3 2.A_66_64;2.A_65_63;2.A_51_49;2.A_53_51;2.A_67_65;2.A_39_37 1.A_99_97;2.A_10_8;2.A_11_9;2.A_12_10;2.A_13_11;2.A_34_32;2.A_39_37;2.A_40_38;2.A_50_48;2.A_51_49;2.A_52_50;2.A_53_51;2.A_54_52;2.A_64_62;2.A_65_63;2.A_66_64;2.A_67_65;2.A_102_100;2.A_106_104;2.A_114_112 15.0 2.93 12.0 1.32 15.0 ['CA1,N1', 'OE1,CD1', 'O2,C2'] ['21', '10000', '10000'] ['1.47', '1.23', '1.23'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.19', '7.14', '6.47'] ['1.42', '1.37', '1.36'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3'] ['471', '1899', '366'] ['115.83', '122.95', '116.54'] ['1.73', '1.69', '2.02'] ['0.06', '0.02', '0.04'] ['2.24', '-2.32', '2.07'] ['119.72', '119.03', '120.72'] Fail GSH -525545 122 3M0F__C__GSH 0.854 0.164 22.59 1.0 20.0 1.0 A 220.0 C 2.0 . True 0.066;0.111;0.131;0.08;0.076;0.089;0.086;0.092;0.083;0.079;0.075;0.09;0.068;0.07;0.072;0.07;0.121;0.08;0.073;0.079;0.071;0.074;0.077;0.084;0.102;0.079;0.092;0.095;0.063;0.083;0.09;0.074;0.097;0.088;0.073;0.079;0.084;0.087;0.101;0.091;0.086;0.087;0.067;0.076;0.07;0.118;0.081 -0.459;0.324;0.428;-0.312;-0.356;0.008;-0.209;-0.396;-0.287;-0.331;-0.496;-0.008;-0.625;-0.569;-0.574;-0.627;-0.144;-0.212;-0.417;-0.278;-0.534;-0.529;-0.369;-0.235;0.123;-0.487;-0.139;-0.06;-0.518;-0.652;-0.104;-0.398;-0.008;-0.064;-0.425;-0.445;-0.235;-0.049;0.097;0.036;-0.608;-0.676;-0.782;-0.302;-0.762;0.627;-0.548 0.977;0.874;0.909;0.969;0.965;0.969;0.977;0.967;0.972;0.944;0.944;0.938;0.96;0.947;0.965;0.98;0.939;0.981;0.963;0.964;0.981;0.954;0.965;0.967;0.973;0.954;0.964;0.975;0.984;0.957;0.94;0.955;0.948;0.955;0.968;0.958;0.962;0.969;0.971;0.954;0.946;0.963;0.968;0.949;0.95;0.926;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.07;11.12;11.9;14.18;12.5;12.49;11.67;12.32;15.74;20.81;22.15;26.71;12.43;13.95;13.23;15.54;16.98;22.71;24.38;28.2;12.5;11.88;11.45;12.08;12.6;14.05;10.32;10.9;11.73;10.8;11.14;12.52;11.54;9.88;9.99;10.83;12.23;9.03;9.66;12.34;12.77;13.06;13.58;14.97;16.9;9.4;9.76;11.11;10.82;9.12;10.82;9.56;10.56;10.5;11.5;11.33;10.61;12.47;12.78;12.16;11.09;11.85;13.54;9.98;10.09;10.71;10.81;8.58;11.42;10.44;14.01;14.2;14.43;15.09;15.72;18.56;13.64;13.81;13.4;13.32;13.54;14.7;14.9;14.05;14.48;15.16;15.9;15.5;16.87;18.36;18.1;19.27;19.32;18.66;14.05;15.45;14.86;15.46;16.33;15.95;16.41;16.73;16.95;17.12;16.22;12.77;11.29;13.28;13.86;12.22;10.91;10.83;10.98;10.97;12.05;12.19;12.4;12.57;12.94;13.4;12.0;13.16;13.69;11.89;12.73;12.87;12.72;13.49;15.04;15.46;11.5;11.87;12.88;13.42;13.98;16.62;19.82;20.7;22.68;10.91;10.95;12.07;12.4;10.46;10.01;9.61;10.5;9.57;10.31;10.3;11.94;10.29;9.87;10.31;11.78;10.13;11.59;11.54;11.52;12.36;13.07;13.41;13.6;14.45;4.89;18.47;13.01;13.63;12.0;12.76;14.89;19.24;18.56;23.39;11.9;11.02;12.14;11.82;11.55;12.62;10.75;11.94;12.36;12.23;13.18;14.57;10.77;10.75;10.78;11.28;11.35;9.79;12.37;11.7;10.82;9.6;11.58;12.01;8.91;9.4;9.4;11.19;11.28;11.43;12.4;13.61;12.02;11.25;13.68;10.55;10.57;11.26;10.66;11.17;11.27;10.61;12.22;11.75;11.09;11.2;11.4;11.31;11.4;13.59;11.45;11.55;11.68;12.66;14.08;16.6;21.47;24.08;23.69;11.49;12.88;12.26;13.42;13.49;15.2;13.37;14.32;15.18;15.17;15.2;15.78;16.86;17.99;19.05;19.35;18.83;19.87;22.86;19.95;19.84;20.07;20.3;19.5;20.82;20.8;22.24;10.48;11.04;12.36;11.83;11.38;11.89;12.22;13.68;13.95;14.49;14.34;10.7;11.11;11.32;11.31;10.82;12.03;14.42;14.56;15.69;15.82;16.26;18.21;13.14;12.65;12.78;12.49;15.91;20.21;18.9;25.91;11.71;11.33;12.46;12.96;12.61;14.84;11.05;11.79;11.7;11.52;11.08;9.95;11.46;11.61;11.55;12.29;13.26;12.26;11.64;10.75;12.08;11.85;11.28;10.78;11.59;12.33;13.23;12.42;15.23;20.41;23.97;23.23;10.83;10.51;11.92;12.36;10.7;11.42;13.26;14.65;14.37;13.48;12.68;13.47;13.76;12.28;13.04;12.99;14.78;15.62;13.94;14.21;14.77;14.2;13.71;14.71;15.57;15.47;16.16;16.53;17.4;16.37;17.44;18.43;13.23;11.61;14.0;12.84;11.83;12.58;15.59;16.59;16.34;16.18;16.78;12.65;13.56;13.61;13.47;14.52;18.64;14.39;10.77;10.63;11.06;10.91;10.66;10.31;12.47;12.87;12.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;9;9;7;8;13;8;12;8;7;8;12;12;12;8;8;10;6;8;8;9;9;7;7;9;9;9;9;7;10;8;13;9;12;13;9;7;5;9;6;10;10;10;15;12;8;10 4;8;8;6;7;12;7;11;7;6;7;11;11;11;7;7;9;5;7;7;8;8;6;6;8;8;8;8;6;9;7;12;8;11;12;8;6;4;8;5;9;9;9;14;11;7;9 4;8;8;6;7;12;7;11;7;6;7;11;11;11;7;7;9;5;7;7;8;8;6;6;8;8;8;8;6;9;7;12;8;11;12;8;6;4;8;5;9;9;9;14;11;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3M0F_A:GLY.7-.;3M0F_A:MET.8-.;3M0F_A:ASP.10-.;3M0F_A:SER.11-.;3M0F_A:PRO.12-.;3M0F_A:TYR.13-.;3M0F_A:VAL.14-.;3M0F_A:ARG.16-.;3M0F_A:VAL.17-.;3M0F_A:SER.34-.;3M0F_A:VAL.35-.;3M0F_A:PHE.36-.;3M0F_A:PHE.39-.;3M0F_A:PHE.42-.;3M0F_A:VAL.48-.;3M0F_A:VAL.49-.;3M0F_A:LYS.50-.;3M0F_A:ALA.51-.;3M0F_A:PRO.52-.;3M0F_A:THR.53-.;3M0F_A:MET.63-.;3M0F_A:ASP.64-.;3M0F_A:SER.65-.;3M0F_A:SER.66-.;3M0F_A:LEU.67-.;3M0F_A:ILE.68-.;3M0F_A:ILE.69-.;3M0F_A:LEU.101-.;3M0F_A:CYS.104-.;3M0F_A:GLU.105-.;3M0F_A:VAL.108-.;3M0F_A:TYR.112-.;3M0F_A:LEU.116-.;3M0F_A:PHE.169-.;3M0F_B:TYR.13-.;3M0F_B:ASP.64-.;3M0F_B:SER.66-.;3M0F_B:GLY.98-.;3M0F_B:LEU.101-.;3M0F_B:ALA.102-.;3M0F_B:GLU.105-.;3M0F_B:LYS.106-.;3M0F_B:GLN.109-.;3M0F_B:TRP.126-.;3M0F_B:ARG.129-.;3M0F_B:VAL.130-.;3M0F_B:GLN.133-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 21.95;19.66;18.73;14.91;18.63;20.23;21.65;24.12;25.3;25.06;25.29;22.69;17.09;27.89;30.86;21.69;23.28;24.41;22.82;25.54 21.94999885559082;19.65999984741211;18.73000144958496;14.90999984741211;18.630001068115234;20.23000144958496;21.649999618530273;24.1200008392334;25.299999237060547;25.059999465942383;25.290000915527344;22.690000534057617;17.09000015258789;27.889999389648438;30.85999870300293;21.690000534057617;23.280000686645508;24.40999984741211;22.81999969482422;25.540000915527344 13.600000381469727;13.414999961853027;12.829999923706055;12.760000228881836;12.380000114440918;14.900000095367432;13.804999828338623;14.210000038146973;15.214999675750732;13.979999542236328;15.0600004196167;15.0600004196167;14.399999618530273;13.8100004196167;13.539999961853027;16.18000030517578;15.90000057220459;15.5;15.59000015258789;15.469999313354492 False 20.0 20.0 0.0 0.1953418254852295 0.2048184871673584 1.6 0.22 0.2 3.15 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.14 3.46 3400.0 1.1062441503873506 16.878532438137952 15.375 1.6 1.6 4 3M0F True 0.0199999999999999 False True 3M0F_GSH_C 3m0f 2010-03-03 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.6 3m0f__1__1.A_1.B__1.C 3m0f 1 artifact 27 16 1.A;1.B A;B 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6 1.A;1.B A;B 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6 1.C A 2 3m0f__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 20.20355;19.33315;25.94355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 27 16 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_112_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:hydrophobic_contacts;1.B_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_106_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.B_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_109_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_129_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6 1.A;1.B A;B 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__Q4KDJ6 1.D A 3 1.B_109_106;1.B_133_130;1.B_129_126;1.B_106_103;1.A_13_10;1.A_50_47;1.A_64_61;1.A_51_48;1.A_65_62;1.A_112_109 1.A_11_8;1.A_12_9;1.A_13_10;1.A_14_11;1.A_16_13;1.A_35_32;1.A_36_33;1.A_48_45;1.A_49_46;1.A_50_47;1.A_51_48;1.A_52_49;1.A_63_60;1.A_64_61;1.A_65_62;1.A_66_63;1.A_101_98;1.A_108_105;1.A_112_109;1.A_169_166;1.B_105_102;1.B_106_103;1.B_109_106;1.B_126_123;1.B_129_126;1.B_130_127;1.B_133_130 15.0 3.63 12.0 3.13 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.70'] ['40.52'] ['4.19'] ['4.31'] ['161.02'] ['CB1,CG1', 'OE1,CD1', 'O2,C2'] ['3419', '10000', '10000'] ['1.52', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.08', '9.32', '7.60'] ['1.59', '1.42', '1.38'] ['CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '3515', '366', '34', '302'] ['111.28', '120.45', '116.54', '114.19', '122.34'] ['1.43', '2.10', '2.02', '1.12', '1.44'] ['2.26', '0.04', '0.22', '7.53', '0.25'] ['-3.26', '-2.47', '4.00', '-9.46', '-3.78'] ['106.64', '115.25', '124.61', '103.56', '116.89'] Pass GSH -525616 193 1M0U__D__GSH 0.82 0.163 55.8 1.0 20.0 1.0 A 500.0 D 3.0 . True 0.091;0.075;0.081;0.104;0.092;0.07;0.093;0.122;0.136;0.119;0.174;0.224;0.078;0.098;0.105;0.074;0.146;0.086;0.101;0.095;0.092;0.13;0.127;0.133;0.084;0.088;0.093;0.084;0.081;0.194;0.125;0.083;0.12;0.133;0.098;0.1;0.08 0.02;-0.371;-0.261;0.261;-0.598;-0.437;-0.113;0.734;1.013;0.985;1.636;1.468;-0.384;0.091;0.195;-0.303;0.541;-0.212;0.152;0.026;-0.075;0.273;0.592;0.957;-0.235;-0.17;-0.141;-0.529;-0.427;2.854;0.984;-0.154;0.243;0.896;-0.126;-0.473;-0.236 0.906;0.924;0.943;0.919;0.9;0.958;0.973;0.964;0.976;0.888;0.939;0.881;0.951;0.895;0.918;0.918;0.883;0.94;0.965;0.966;0.961;0.939;0.944;0.965;0.963;0.977;0.964;0.968;0.941;0.824;0.96;0.944;0.911;0.978;0.93;0.941;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.6;26.41;26.4;26.07;26.65;28.33;30.16;30.27;31.73;31.06;30.88;26.39;27.24;28.0;28.2;26.49;26.13;24.59;24.7;26.59;25.49;24.87;27.64;29.26;30.02;30.3;30.35;29.98;31.8;32.09;31.66;34.06;33.28;34.87;30.93;31.08;30.8;30.44;31.34;31.53;31.81;30.17;29.35;28.44;27.81;29.48;30.58;32.48;33.74;36.16;27.26;26.38;26.14;26.02;26.1;25.16;24.73;24.09;23.95;24.51;26.6;28.11;28.02;23.61;22.86;22.92;22.36;23.45;20.08;20.42;20.52;21.25;20.32;20.39;20.32;21.05;46.81;45.55;45.17;45.02;45.45;44.1;43.83;42.8;43.04;43.07;42.12;42.67;41.57;42.03;44.83;44.45;43.8;43.92;44.45;44.97;44.9;39.26;38.88;38.27;37.9;39.13;40.29;42.35;44.22;47.02;35.44;35.51;35.6;36.03;34.96;35.0;33.95;32.68;35.92;36.19;36.72;36.72;36.36;35.93;35.69;37.07;37.63;37.13;37.76;38.12;39.67;45.86;44.06;36.86;35.92;36.0;36.39;34.94;34.17;32.15;31.74;35.32;37.69;41.54;44.81;43.01;29.76;27.81;26.53;26.25;27.62;27.19;29.59;30.31;25.63;24.44;23.78;23.72;24.91;25.33;25.39;23.27;22.79;22.78;22.33;22.67;21.31;22.35;24.27;23.83;22.74;22.73;23.76;25.79;29.14;26.88;28.61;28.45;22.51;21.16;20.84;20.06;21.71;22.19;25.5;29.03;24.67;19.95;19.45;18.92;18.02;20.29;21.91;18.29;18.04;17.74;17.62;18.9;19.53;16.35;20.24;17.85;18.28;17.55;16.41;19.17;21.14;16.31;16.95;17.04;16.87;17.55;18.89;23.95;20.46;18.21;19.11;18.95;19.73;18.63;18.31;21.95;21.56;19.38;20.0;20.56;20.53;20.03;21.03;23.95;25.52;26.31;25.8;23.79;21.04;22.01;22.85;22.77;22.62;23.53;24.06;24.4;45.39;47.59;48.81;49.37;47.6;48.61;49.8;49.0;49.78;49.26;49.73;48.31;17.22;17.58;17.47;17.44;17.43;18.29;19.11;19.29;20.27;19.29;20.88;21.24;22.05;21.93;21.63;21.69;22.15;24.07;26.96;26.35;27.5;28.75;29.26;31.25;17.59;19.47;19.12;19.22;19.69;22.73;23.41;26.97;18.84;19.8;19.15;20.01;18.99;21.97;21.23;20.84;21.84;22.07;22.17;22.25;24.5;26.36;26.24;27.09;28.34;28.76;29.54;28.26;29.42;32.85;34.85;39.71;25.03;24.95;24.34;24.19;24.65;25.09;25.18;27.5;26.13;28.31;27.84;26.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;12;8;10;6;9;6;9;15;8;10;9;8;9;5;10;9;8;8;11;10;7;9;7;9;9;12;9;13;13;13;9;8;9;10;13 11;12;11;7;9;5;8;5;8;14;7;9;8;7;8;4;9;8;7;7;10;9;6;8;6;8;8;11;8;12;12;12;8;7;8;9;12 11;12;11;7;9;5;8;5;8;14;7;9;8;7;8;4;9;8;7;7;10;9;6;8;6;8;8;11;8;12;12;12;8;7;8;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1M0U_A:PHE.53-.;1M0U_A:TYR.54-.;1M0U_A:PHE.55-.;1M0U_A:VAL.57-.;1M0U_A:LYS.58-.;1M0U_A:ALA.59-.;1M0U_A:LEU.60-.;1M0U_A:ALA.61-.;1M0U_A:LEU.64-.;1M0U_A:TRP.85-.;1M0U_A:PRO.86-.;1M0U_A:LYS.89-.;1M0U_A:MET.92-.;1M0U_A:PRO.93-.;1M0U_A:MET.94-.;1M0U_A:GLY.95-.;1M0U_A:GLN.96-.;1M0U_A:MET.97-.;1M0U_A:PRO.98-.;1M0U_A:VAL.99-.;1M0U_A:HIS.108-.;1M0U_A:GLN.109-.;1M0U_A:SER.110-.;1M0U_A:ILE.111-.;1M0U_A:SER.112-.;1M0U_A:MET.113-.;1M0U_A:ASN.142-.;1M0U_A:ARG.145-.;1M0U_A:LEU.146-.;1M0U_A:TYR.153-.;1M0U_A:TYR.201-.;1M0U_A:TYR.208-.;1M0U_B:ASP.139-.;1M0U_B:THR.140-.;1M0U_B:ASP.143-.;1M0U_B:LYS.147-.;1M0U_B:TYR.175-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 58.39;56.93;56.07;56.34;53.47;57.65;57.94;57.9;59.32;57.02;56.2;55.17;54.13;56.89;56.39;54.48;53.79;53.18;52.1;52.59 58.38999938964844;56.93000030517578;56.06999969482422;56.34000015258789;53.470001220703125;57.64999771118164;57.94000244140625;57.900001525878906;59.31999969482422;57.02000045776367;56.20000076293945;55.16999816894531;54.12999725341797;56.88999938964844;56.38999938964844;54.480003356933594;53.790000915527344;53.18000030517578;52.099998474121094;52.59000015258789 25.44499969482422;25.630001068115234;25.5;24.074999809265137;25.03499984741211;26.59500026702881;28.020000457763672;31.740001678466797;35.92000198364258;31.799999237060547;34.114999771118164;37.72500038146973;35.6200008392334;32.09000015258789;27.85999870300293;40.290000915527344;41.55500030517578;41.56999969482422;42.029998779296875;42.66999816894531 False 20.0 20.0 0.0 0.1817667484283447 0.3327083587646484 1.75 0.23 0.21 3.93 1.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.55 8.62 3614.0 1.5824882829707376 29.58206424913686 26.605000495910645 1.75 1.75 ? 1M0U True 0.02 False True 1M0U_GSH_D 1m0u 2002-06-14 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.75 1m0u__1__1.A_1.B__1.D 1m0u 1 artifact 19 9 1.A;1.B A;B 1;1 249;249 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8043161,SCOP2__8030783,SCOP2__8030782,SCOP2__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8043161,SCOP2B__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043 1.A;1.B A;B 1;1 249;249 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8043161,SCOP2__8030783,SCOP2__8030782,SCOP2__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8043161,SCOP2B__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043 1.D A 3 1m0u__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 59.754999999999995;13.653550000000001;17.767449999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 9 1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_109_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_109_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_109_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_110_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:hydrophobic_contacts;1.B_143_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 249;249 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8043161,SCOP2__8030783,SCOP2__8030782,SCOP2__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8043161,SCOP2B__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043 1.A;1.B A;B 1;1 249;249 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8043161,SCOP2__8030783,SCOP2__8030782,SCOP2__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8043161,SCOP2B__8043162,Pfam__PF00043,Pfam__PF02798,UniProt__P41043 1.F;1.G A;B 4;4 1.A_110_63;1.A_109_62;1.A_60_13;1.A_97_50;1.B_143_96 1.A_54_7;1.A_55_8;1.A_59_12;1.A_60_13;1.A_85_38;1.A_89_42;1.A_95_48;1.A_96_49;1.A_97_50;1.A_98_51;1.A_108_61;1.A_109_62;1.A_110_63;1.A_111_64;1.A_113_66;1.A_142_95;1.A_145_98;1.A_208_161;1.B_143_96 15.0 3.75 12.0 0.89 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '40', '928', '1831', '117', '116', '1178', '1624', '348'] ['64.91', '51.83', '42.39', '42.19', '40.36', '72.61', '19.71', '21.31', '54.88'] ['26.50', '26.56', '5.14', '5.31', '18.57', '30.51', '8.34', '6.92', '34.69'] ['10.64', '15.22', '21.01', '14.69', '19.46', '15.53', '1.10', '1.04', '1.37'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '3.31', '1.85', '3.16'] ['147.55', '-91.65', '-131.41', '47.87', '-27.04', '-149.68', '154.29', '-26.87', '-58.62'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.07', '9.23'] ['1.41', '1.41'] ['HB23'] ['1.82'] ['0.45'] ['17'] yes ['CA1'] ['WRONG HAND'] Pass GSH -527837 128 6N4T__D__GSH 0.881 0.199 37.04 1.0 20.0 1.0 A 303.0 D 4.0 . True 0.09;0.075;0.075;0.09;0.101;0.073;0.135;0.08;0.074;0.189;0.067;0.092;0.077;0.089;0.098;0.102;0.108;0.119;0.051;0.114;0.138;0.076;0.094 -0.725;-0.567;-0.619;-0.497;-0.251;-0.647;0.736;-0.522;-0.76;0.889;-0.717;-0.457;-0.384;-0.519;-0.199;-0.138;-0.47;0.002;-0.912;-0.272;0.594;-0.675;-0.536 0.961;0.981;0.972;0.967;0.948;0.969;0.959;0.961;0.973;0.875;0.979;0.954;0.966;0.971;0.98;0.961;0.945;0.919;0.987;0.927;0.938;0.972;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.18;15.77;14.08;14.21;14.92;14.42;20.35;17.69;24.54;11.51;11.65;10.9;9.94;10.76;14.33;11.21;9.73;8.86;9.99;10.51;9.46;9.94;11.19;9.93;10.55;11.72;14.45;13.21;11.96;13.76;8.02;8.83;8.38;10.4;9.1;10.75;10.7;12.39;9.27;10.42;12.42;12.76;10.19;11.6;10.16;10.39;13.33;16.25;14.41;13.77;13.15;14.61;19.9;17.92;17.87;20.32;19.15;19.72;21.06;21.98;19.55;19.95;19.17;18.6;17.1;15.51;19.58;17.8;18.02;14.41;15.16;15.13;13.06;15.62;14.71;15.13;15.23;13.45;13.93;15.17;10.78;15.46;24.87;29.4;28.26;41.77;35.82;35.07;16.39;9.9;12.95;11.76;13.33;17.89;15.26;9.42;9.48;13.02;12.86;10.67;10.08;9.55;9.72;10.02;9.72;10.54;10.9;12.07;18.31;10.86;11.63;11.02;11.3;12.54;15.12;14.54;12.81;7.49;13.77;12.62;12.72;13.8;15.45;12.77;14.41;11.29;11.62;12.59;15.35;13.32;10.8;13.7;13.34;14.89;12.42;15.73;20.63;19.05;16.32;15.82;17.97;21.09;18.02;18.92;24.87;22.25;31.81;14.96;18.43;18.92;17.46;16.28;17.21;14.56;11.23;16.8;24.87;26.51;24.66;27.71;29.65;24.85;14.88;12.26;12.8;9.99;15.43;15.88;11.88;26.91;13.77;11.34;11.08;12.17;10.56;10.19;16.32;11.98;15.44;12.14;16.81;12.07;8.87;11.68;12.99;9.83;10.43;13.56;10.27;7.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6N4T_A:GLU.11-.;6N4T_A:PRO.13-.;6N4T_A:TRP.14-.;6N4T_A:LEU.31-.;6N4T_A:ILE.32-.;6N4T_A:SER.33-.;6N4T_A:TYR.109-.;6N4T_A:SER.110-.;6N4T_A:VAL.113-.;6N4T_A:ARG.114-.;6N4T_A:PRO.115-.;6N4T_A:ILE.116-.;6N4T_A:CYS.117-.;6N4T_A:LEU.118-.;6N4T_A:SER.197-.;6N4T_A:VAL.198-.;6N4T_A:GLU.199-.;6N4T_A:ASP.201-.;6N4T_A:GLY.202-.;6N4T_A:ARG.203-.;6N4T_A:ILE.204-.;6N4T_A:PHE.205-.;6N4T_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 52.98;59.5;70.76;76.83;66.61;52.03;38.52;37.54;34.37;28.62;24.05;24.74;23.93;19.16;26.68;18.47;17.16;23.92;23.9;21.1 52.980003356933594;59.5;70.75999450683594;76.83000183105469;66.61000061035156;52.029998779296875;38.52000045776367;37.540000915527344;34.369998931884766;28.6200008392334;24.049999237060547;24.740001678466797;23.93000030517578;19.15999984741211;26.68000030517578;18.469999313354492;17.15999984741211;23.920000076293945;23.899999618530273;21.100000381469727 26.5649995803833;28.260000228881836;35.06999969482422;38.27000045776367;35.06999969482422;24.049999237060547;24.700000762939453;21.979999542236328;19.94999885559082;21.90999984741211;18.309999465942383;16.31999969482422;17.21000099182129;16.354999542236328;16.809999465942383;15.21500015258789;14.880000114440918;15.670000076293945;16.280000686645508;15.670000076293945 False 20.0 20.0 0.0 0.0956418514251709 0.5720670223236084 1.95 0.23 0.17 2.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.15 0.41 2129.0 1.2578528726843723 16.251376315090454 14.420000076293944 1.945 1.945 ? 6N4T True 0.06 False False 6N4T_GSH_D 6n4t 2018-11-20 monomeric X-RAY DIFFRACTION hydrolase/hydrolase inhibitor 1.945 6n4t__1__1.A__1.D 6n4t 1 artifact 11 8 1.A A 1 241 SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.D A 4 6n4t__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -14.435199999999998;-28.410649999999997;2.64935 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:A:SG;SER:A:OG;GSH:D:SG2;KD7:E:C40 False True True 5 11 8 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_114_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 241 SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.G A 7 1.A_115_114;1.A_117_116;1.A_203_202;1.A_114_113;1.A_204_203 1.A_14_13;1.A_109_108;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 14.0 2.33 12.0 1.52 15.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2'] ['367', '3406'] ['54.63', '93.00'] ['9.23', '52.49'] ['5.92', '0.01'] ['0.82', '4.96'] ['122.56', '-17.32'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.00', '-2.02', '5.45'] ['1.44', '1.19', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '1899', '34', '54'] ['115.83', '122.95', '114.19', '110.43'] ['1.73', '1.69', '1.12', '1.93'] ['0.24', '0.02', '0.13', '0.98'] ['2.14', '-2.28', '-2.65', '2.97'] ['119.55', '119.11', '111.22', '116.16'] Fail GSH -528157 155 4MRP__E__GSH 0.897 0.428 71.25 0.87 20.0 1.0 A 703.0 E 3.0 . True 0.215;0.133;0.111;0.12;0.114;0.137;0.124;0.164;0.156;0.144;0.153;0.142;0.354;0.229;0.192;0.272;0.273;0.192;0.154;0.229;0.194;0.144;0.183;0.157;0.191;0.195;0.176;0.197;0.232;0.168;0.192;0.317;0.267;0.173;0.242;0.2;0.483 0.951;-0.348;-0.666;-0.519;-0.92;-0.504;-0.313;-0.064;-0.059;-0.366;-0.313;-0.109;2.263;1.266;0.393;1.539;nan;0.393;0.128;nan;0.571;-0.155;-0.005;-0.08;0.455;0.154;0.235;0.777;1.236;0.164;0.47;1.772;1.859;nan;nan;0.672;nan 0.983;0.953;0.984;0.964;0.935;0.959;0.969;0.976;0.966;0.983;0.976;0.985;0.853;0.978;0.989;0.941;0.968;0.972;0.971;0.942;0.975;0.963;0.962;0.939;0.971;0.924;0.95;0.963;0.969;0.953;0.964;0.87;0.979;0.966;0.971;0.965;0.857 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7699999999999999 59.87;57.02;57.74;62.4;58.52;62.64;58.14;66.06;62.2;64.19;63.83;59.36;58.26;59.29;62.47;57.82;55.28;53.38;56.56;55.74;56.72;49.81;63.64;64.05;62.47;61.26;60.33;56.41;55.86;46.99;54.79;55.18;54.59;54.44;56.4;62.14;55.59;55.52;58.27;66.16;70.45;56.79;57.01;58.96;69.4;70.1;70.41;74.63;54.16;52.33;61.5;69.44;52.83;51.96;52.47;44.75;59.06;57.48;64.66;69.34;65.71;63.69;65.26;66.89;62.25;59.77;49.78;53.79;59.12;56.87;67.02;66.09;52.29;60.03;62.53;58.19;65.88;62.05;58.49;55.45;59.9;61.19;51.13;64.64;50.21;58.34;60.32;58.68;49.75;53.79;53.92;53.5;52.65;57.64;57.86;64.06;67.85;52.09;59.61;66.07;63.99;59.03;62.96;59.68;79.97;92.23;81.38;71.45;80.34;65.44;61.17;64.5;62.39;60.3;66.11;64.45;69.14;70.88;66.94;64.47;71.39;69.83;64.53;66.58;62.42;66.3;64.4;58.41;70.59;81.85;89.31;83.45;61.74;61.38;59.51;63.0;60.12;55.62;125.68;107.07;54.9;54.29;58.15;58.2;54.09;53.93;47.18;62.16;54.98;55.88;60.77;62.62;59.22;60.96;57.48;64.18;63.25;66.24;128.73;49.87;53.23;56.38;56.54;61.41;52.9;47.55;54.79;52.38;52.84;52.18;53.85;45.17;69.16;72.63;70.73;79.93;77.24;82.38;85.21;51.27;55.12;54.47;52.58;55.14;54.71;62.52;74.28;81.15;78.22;87.99;65.06;70.53;67.17;66.22;75.49;80.12;84.32;79.27;64.76;59.14;63.66;70.54;51.44;57.61;67.61;57.33;60.39;61.27;62.66;57.16;61.11;57.68;53.26;60.18;58.72;63.43;62.6;61.66;59.34;63.18;68.69;58.02;58.59;63.92;60.26;60.94;61.79;57.75;47.87;70.46;83.81;90.38;88.48;95.82;95.77;101.31;106.83;55.35;50.41;57.59;60.85;51.09;57.69;62.26;63.53;65.53;66.86;65.72;70.88;63.4;59.55;63.69;55.03;57.68;60.01;60.68;65.89;69.14;69.6;51.92;51.26;53.51;64.42;51.87;58.81;64.41;62.72;65.54;65.78;69.08;63.83;60.89;61.42;84.69;95.54;89.8;76.29;95.79;76.37;72.92;69.27;73.62;72.61;77.87;78.97;65.87;62.25;60.46;67.02;62.37;66.34;105.28;142.05;59.83;59.98;59.03;57.62;58.79;65.5;137.28;104.39;58.79;58.37;54.69;61.67;56.08;49.58;51.35;42.87;44.96;50.79;52.48;50.1;43.08;52.35;69.14;78.57;76.2;80.22;87.11;94.69;77.41;92.09;86.05;85.55;87.53;88.17;88.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;8;12;9;5;9;9;9;10;6;12;8;9;9;9;9;5;9;8;13;12;9;9;12;9;13;12;12;9;12;8;9;9;8;20 11;12;7;7;11;8;4;8;8;8;9;5;11;7;8;8;8;8;4;8;7;12;11;8;8;11;8;12;11;11;8;11;7;8;8;7;20 11;12;7;7;11;8;4;8;8;8;9;5;11;7;8;8;8;8;4;8;7;12;11;8;8;11;8;12;11;11;8;11;7;8;8;7;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MRP_A:PHE.157-.;4MRP_A:TYR.195-.;4MRP_A:THR.199-.;4MRP_A:THR.203-.;4MRP_A:ARG.206-.;4MRP_A:LEU.265-.;4MRP_A:GLY.266-.;4MRP_A:LEU.268-.;4MRP_A:ASN.269-.;4MRP_A:ILE.270-.;4MRP_A:GLN.272-.;4MRP_A:ALA.273-.;4MRP_A:ARG.313-.;4MRP_A:PRO.314-.;4MRP_A:LEU.315-.;4MRP_A:ASP.316-.;4MRP_A:MSE.317-.;4MRP_A:LEU.318-.;4MRP_A:GLY.319-.;4MRP_A:MSE.320-.;4MRP_A:VAL.321-.;4MRP_A:TYR.322-.;4MRP_A:ARG.323-.;4MRP_B:ASP.98-.;4MRP_B:ASN.99-.;4MRP_B:ARG.101-.;4MRP_B:ASN.102-.;4MRP_B:TYR.156-.;4MRP_B:PHE.157-.;4MRP_B:PHE.160-.;4MRP_B:ASN.161-.;4MRP_B:ARG.313-.;4MRP_B:PRO.314-.;4MRP_B:MSE.317-.;4MRP_B:MSE.320-.;4MRP_B:VAL.321-.;4MRP_J:GSH..-. 20.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 20.0 False 52.18;43.75;50.34;51.34;54.09;30.67;34.62;56.03;62.82;65.15;68.28;84.17;92.15;64.51;129.53;89.08;92.64;99.32;103.59;100.77 52.18000030517578;43.75;50.34000015258789;51.34000015258789;54.09000015258789;30.670000076293945;34.619998931884766;56.029998779296875;62.81999969482422;65.1500015258789;68.27999877929688;84.16999816894531;92.1500015258789;64.51000213623047;129.52999877929688;89.08000183105469;92.63999938964844;99.31999969482422;103.58999633789062;100.7699966430664 59.5099983215332;59.63999938964844;59.119998931884766;58.685001373291016;58.96000289916992;60.44499969482422;60.44499969482422;62.08000183105469;63.125;63.125;66.34000396728516;65.62499618530273;72.84500122070312;68.70999908447266;68.70999908447266;65.52999877929688;64.83000183105469;64.41000366210938;69.17499923706055;63.689998626708984 False 20.0 20.0 0.0 0.3511941432952881 2.8042984008789062 2.5 0.23 0.2 8.09 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.6 4.0 9673.0 1.4563572650645915 65.90812462872067 61.64999771118164 2.5 2.5 4MRP True 0.03 False False 4MRP_GSH_E 4mrp 2013-09-17 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 5.4 2.5 4mrp__1__1.A_1.B__1.E_1.J 4mrp 1 artifact 41 9 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.E;1.J A;B 3;3 4mrp__1__1.E 1 E GSH SMALLMOLECULE cofactor 10 24.3416;24.07865;71.70680000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 5 1.A_269_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_272_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_319_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_265_type:hydrophobic_contacts;1.B_156_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.J B 3 1.A_269_261;1.A_272_264;1.A_319_311;1.A_265_257;1.B_156_147 1.A_195_187;1.A_199_191;1.A_265_257;1.A_268_260;1.A_269_261;1.A_272_264;1.A_315_307;1.A_316_308;1.A_317_309;1.A_318_310;1.A_319_311;1.A_320_312;1.A_321_313;1.B_156_147;1.B_157_148;1.B_160_151;1.B_161_152;1.B_317_308;1.B_320_311 15.0 2.32 12.0 2.45 15.0 ['O2,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N2,CA2,CB2,SG2'] ['3406', '89', '117'] ['47.75', '64.92', '106.68'] ['25.15', '33.69', '18.27'] ['0.05', '1.04', '1.26'] ['4.11', '4.49', '2.56'] ['-118.77', '1.09', '174.02'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['4.85', '-3.22', '4.27', '-2.24'] ['1.44', '1.49', '1.43', '1.76'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '372', '34', '85', '1637', '34', '302', '54'] ['113.84', '113.04', '111.28', '109.76', '122.99', '114.19', '122.34', '110.43'] ['2.33', '2.23', '1.43', '2.06', '2.15', '1.12', '1.44', '1.93'] ['1.30', '0.04', '2.01', '0.03', '0.02', '4.32', '0.04', '0.18'] ['2.19', '3.93', '-3.08', '2.00', '-2.04', '6.05', '-2.13', '2.37'] ['118.95', '121.83', '106.89', '113.89', '118.61', '121.00', '119.27', '114.99'] ['HB23', 'HB22'] ['1.90', '1.87'] ['0.54', '0.57'] ['44', '33'] Fail GSH -528158 156 4MRP__J__GSH 0.857 0.483 71.38 0.77 20.0 1.0 B 703.0 J 3.0 . True 0.145;0.192;0.162;0.145;0.208;0.215;0.166;0.187;0.354;0.229;0.273;0.229;0.194;0.232;0.105;0.154;0.147;0.157;0.148;0.131;0.132;0.181;0.152;0.158;0.317;0.267;0.197;0.172;0.173;0.191;0.161;0.242;0.2;0.152;0.182;0.428 -0.249;0.47;-0.284;-0.22;0.97;0.951;0.131;0.396;2.263;1.266;nan;nan;0.571;1.236;-0.84;0.032;-0.081;-0.35;-0.325;-0.602;-0.411;0.253;-0.327;0.151;1.772;1.859;0.475;0.131;nan;0.377;0.231;nan;0.672;-0.014;-0.019;nan 0.942;0.965;0.94;0.951;0.969;0.983;0.958;0.958;0.853;0.978;0.968;0.942;0.975;0.969;0.971;0.971;0.97;0.878;0.955;0.986;0.979;0.986;0.97;0.982;0.87;0.979;0.977;0.944;0.966;0.967;0.968;0.971;0.965;0.968;0.954;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8699999999999999 59.85;66.11;66.28;56.52;68.16;72.92;77.16;70.9;66.35;61.04;64.21;74.79;56.74;58.27;63.92;54.39;56.81;58.67;59.08;64.88;56.02;55.94;58.52;65.53;66.12;76.93;64.61;57.57;61.3;59.47;64.6;55.4;56.27;59.14;54.04;65.58;60.65;61.86;60.99;67.29;84.63;94.59;87.89;97.69;92.99;101.5;109.77;59.87;57.02;57.74;62.4;58.52;62.64;58.14;66.06;62.2;64.19;63.83;66.05;65.07;65.65;66.9;66.78;76.71;77.49;79.84;80.57;82.32;83.72;58.31;51.27;62.25;73.46;44.91;54.9;61.71;57.85;59.61;66.07;63.99;59.03;62.96;59.68;79.97;92.23;81.38;71.45;80.34;65.44;61.17;64.5;62.39;60.3;66.11;64.45;61.74;61.38;59.51;63.0;60.12;55.62;125.68;107.07;59.22;60.96;57.48;64.18;63.25;66.24;128.73;49.87;53.23;56.38;56.54;61.41;52.9;47.55;54.79;55.35;50.41;57.59;60.85;51.09;57.69;62.26;63.53;65.53;66.86;65.72;58.18;59.5;65.47;64.5;56.26;59.25;58.36;55.5;59.23;53.29;56.69;58.65;61.57;59.11;68.12;73.49;56.27;58.98;50.42;53.88;50.77;52.63;48.71;54.17;58.87;48.8;55.44;63.27;69.41;67.69;58.73;54.69;53.73;52.9;57.97;61.87;57.65;53.4;55.94;62.17;66.09;54.69;55.41;54.53;49.43;55.32;59.06;62.47;60.32;59.81;59.71;56.78;54.95;59.76;55.67;62.2;60.52;52.04;58.31;63.6;52.69;63.67;60.58;63.99;66.25;53.68;56.21;54.32;60.35;53.01;56.34;57.83;56.86;52.6;61.2;62.9;64.49;62.17;53.98;65.33;63.79;60.01;54.81;65.54;65.78;69.08;63.83;60.89;61.42;84.69;95.54;89.8;76.29;95.79;76.37;72.92;69.27;73.62;72.61;77.87;78.97;63.88;59.82;56.18;58.73;58.23;52.53;52.85;52.02;55.45;59.79;62.34;57.87;60.03;74.23;80.24;79.99;65.87;62.25;60.46;67.02;62.37;66.34;105.28;142.05;53.24;57.33;61.3;58.78;59.37;54.96;50.53;51.43;56.72;50.84;56.56;58.44;59.83;59.98;59.03;57.62;58.79;65.5;137.28;104.39;58.79;58.37;54.69;61.67;56.08;49.58;51.35;53.32;55.27;58.74;59.09;54.57;64.1;64.01;71.86;66.86;70.92;71.26;73.73;54.21;54.1;58.26;53.28;51.17;59.78;66.88;78.01;83.38;79.47;84.89;52.18;43.75;50.34;51.34;54.09;30.67;34.62;56.03;62.82;65.15;68.28;84.17;92.15;64.51;129.53;89.08;92.64;99.32;103.59;100.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;9;13;12;12;9;12;8;9;9;8;12;13;8;8;12;9;9;9;9;10;6;12;8;9;9;9;9;5;9;8;13;12;20 8;8;11;8;12;11;11;8;11;7;8;8;7;11;12;7;7;11;8;8;8;8;9;5;11;7;8;8;8;8;4;8;7;12;11;20 8;8;11;8;12;11;11;8;11;7;8;8;7;11;12;7;7;11;8;8;8;8;9;5;11;7;8;8;8;8;4;8;7;12;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MRP_A:ASP.98-.;4MRP_A:ASN.99-.;4MRP_A:ARG.101-.;4MRP_A:ASN.102-.;4MRP_A:TYR.156-.;4MRP_A:PHE.157-.;4MRP_A:PHE.160-.;4MRP_A:ASN.161-.;4MRP_A:ARG.313-.;4MRP_A:PRO.314-.;4MRP_A:MSE.317-.;4MRP_A:MSE.320-.;4MRP_A:VAL.321-.;4MRP_B:PHE.157-.;4MRP_B:TYR.195-.;4MRP_B:THR.199-.;4MRP_B:THR.203-.;4MRP_B:ARG.206-.;4MRP_B:LEU.265-.;4MRP_B:LEU.268-.;4MRP_B:ASN.269-.;4MRP_B:ILE.270-.;4MRP_B:GLN.272-.;4MRP_B:ALA.273-.;4MRP_B:ARG.313-.;4MRP_B:PRO.314-.;4MRP_B:LEU.315-.;4MRP_B:ASP.316-.;4MRP_B:MSE.317-.;4MRP_B:LEU.318-.;4MRP_B:GLY.319-.;4MRP_B:MSE.320-.;4MRP_B:VAL.321-.;4MRP_B:TYR.322-.;4MRP_B:ARG.323-.;4MRP_E:GSH..-. 20.0 0.0 0.0 0.0 0.0 False False J . 3.0 20.0 20.0 20.0 False 42.87;44.96;50.79;52.48;50.1;43.08;52.35;69.14;78.57;76.2;80.22;87.11;94.69;77.41;92.09;86.05;85.55;87.53;88.17;88.2 42.869998931884766;44.96000289916992;50.790000915527344;52.480003356933594;50.099998474121094;43.08000183105469;52.349998474121094;69.13999938964844;78.56999969482422;76.19999694824219;80.2199935913086;87.11000061035156;94.68999481201172;77.41000366210938;92.08999633789062;86.05000305175781;85.55000305175781;87.52999877929688;88.16999816894531;88.19999694824219 59.14500045776367;59.21500015258789;58.790000915527344;58.790000915527344;58.790000915527344;59.819997787475586;61.73499870300293;64.48999786376953;62.369998931884766;67.0199966430664;71.68499755859375;75.21499633789062;76.80500030517578;69.13999938964844;66.93999862670898;68.70999908447266;66.05999755859375;66.44999694824219;65.6500015258789;66.1199951171875 True 20.0 20.0 0.0 0.341644287109375 2.8042984008789062 2.5 0.23 0.2 8.09 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.6 4.0 9673.0 1.4563572650645915 65.90812462872067 61.64999771118164 2.5 2.5 4MRP True 0.03 False False 4MRP_GSH_J 4mrp 2013-09-17 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 5.4 2.5 4mrp__1__1.A_1.B__1.E_1.J 4mrp 1 artifact 41 9 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.E;1.J A;B 3;3 4mrp__1__1.J 1 J GSH SMALLMOLECULE cofactor 10 24.2357;31.999450000000003;78.08224999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 22 4 1.B_272_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_272_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_319_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_156_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.A;1.B A;B 1;1 614;614 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__Q2G506 1.E A 3 1.B_319_310;1.B_272_263;1.A_156_148 1.A_101_93;1.A_102_94;1.A_156_148;1.A_157_149;1.A_160_152;1.A_161_153;1.A_317_309;1.B_195_186;1.B_199_190;1.B_203_194;1.B_206_197;1.B_265_256;1.B_268_259;1.B_269_260;1.B_272_263;1.B_315_306;1.B_316_307;1.B_317_308;1.B_318_309;1.B_319_310;1.B_320_311;1.B_321_312 15.0 2.37 12.0 2.05 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['3406', '3314', '117', '116', '1178', '1624'] ['54.90', '55.26', '38.97', '73.03', '172.91', '172.90'] ['24.20', '23.65', '18.57', '31.33', '10.47', '9.13'] ['0.16', '0.07', '18.07', '14.60', '4.73', '1.51'] ['3.49', '3.68', '0.00', '0.00', '0.25', '0.18'] ['-82.22', '98.41', '-28.42', '-150.61', '0.05', '-179.31'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.02', '0.00', '0.01'] ['4.56', '-3.54', '4.38', '-2.42'] ['1.43', '1.49', '1.43', '1.76'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '471', '34', '302', '54'] ['113.84', '115.83', '114.19', '122.34', '110.43'] ['2.33', '1.73', '1.12', '1.44', '1.93'] ['0.70', '0.04', '2.74', '0.03', '0.72'] ['2.45', '2.30', '4.65', '-2.39', '2.84'] ['119.56', '119.83', '119.43', '118.91', '115.90'] ['HA32', 'HA2', 'SG2'] ['1.65', '1.65', '2.55'] ['0.47', '0.47', '0.47'] ['80', '80', '78'] Fail GSH -531409 0 2CVD__F__GSH 0.908 0.126 13.2 1.0 20.0 1.0 A 2001.0 F 3.0 . True 0.074;0.077;0.123;0.095;0.078;0.097;0.086;0.11;0.087;0.115;0.187;0.143;0.176;0.11;0.103;0.104;0.072;0.138;0.1;0.094;0.096;0.078;0.103;0.088;0.102;0.101;0.077;0.075;0.093;0.101;0.11;0.082;0.1;0.105;0.071;0.068;0.063;0.027;0.216 -0.203;-0.137;0.716;-0.206;-0.074;-0.171;0.091;0.684;-0.044;0.842;1.436;2.265;1.982;-0.171;0.425;0.721;-0.201;0.298;0.367;0.172;0.241;-0.219;-0.035;0.0;0.395;0.458;-0.361;-0.395;0.1;0.801;0.679;0.043;0.434;0.134;-0.302;-0.519;-0.607;nan;nan 0.976;0.955;0.894;0.929;0.972;0.954;0.973;0.971;0.969;0.904;0.711;0.829;0.796;0.875;0.898;0.935;0.981;0.92;0.962;0.953;0.943;0.969;0.979;0.971;0.973;0.967;0.975;0.982;0.976;0.883;0.925;0.977;0.984;0.952;0.974;0.985;0.974;0.998;0.563 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.63;8.61;9.19;9.13;8.12;7.54;7.44;7.09;6.99;7.18;6.96;7.25;9.52;10.15;10.25;10.23;10.4;10.83;11.13;10.94;11.19;11.36;11.47;10.74;10.7;9.91;9.77;12.01;13.64;16.41;15.3;9.27;8.7;8.27;8.29;8.76;9.23;9.49;10.19;10.64;11.3;10.64;7.68;7.27;7.02;7.06;6.65;6.56;6.61;6.81;6.64;6.81;7.35;7.78;8.22;8.31;8.75;6.38;6.5;6.43;6.89;6.61;5.68;5.52;5.68;5.73;5.44;5.46;5.73;5.86;5.57;5.96;6.2;6.48;5.81;6.04;6.35;5.97;18.99;20.68;21.83;22.03;20.72;20.77;20.95;20.81;25.84;26.51;26.82;26.89;26.76;27.32;27.59;27.94;27.83;28.19;28.2;28.4;28.44;27.96;27.54;27.47;27.29;27.31;27.34;27.21;27.05;27.04;27.05;28.58;28.71;28.79;28.92;28.71;28.63;28.59;26.17;25.69;25.4;25.34;25.64;25.65;25.61;25.71;25.54;20.23;19.04;18.23;18.12;18.85;18.85;18.56;18.56;14.64;13.62;13.13;12.88;13.53;13.03;12.96;12.9;12.97;12.76;12.89;12.69;12.21;11.73;11.79;11.06;10.72;10.11;9.97;11.33;12.36;13.18;13.86;14.64;9.5;9.04;8.67;8.35;9.34;9.58;9.35;10.29;8.43;8.33;8.48;7.96;8.47;8.47;8.45;8.57;8.97;9.12;9.06;9.34;9.49;9.17;10.44;7.11;6.57;6.04;5.94;6.79;7.09;7.14;7.28;7.31;7.18;5.45;4.92;4.7;4.55;5.13;5.33;5.39;5.13;5.67;4.54;4.59;4.58;4.83;4.84;5.01;4.76;4.73;4.38;4.44;5.15;5.85;6.27;6.13;4.45;4.11;4.19;4.13;4.3;4.33;4.6;4.65;4.77;4.42;4.52;4.41;4.21;4.37;4.74;4.89;4.8;5.56;6.27;6.42;7.04;8.03;8.91;9.84;10.23;8.66;8.27;17.18;18.16;19.16;19.42;17.88;17.48;17.42;17.52;17.38;17.46;17.47;17.65;17.56;17.78;20.27;21.56;22.44;22.62;21.68;5.08;4.91;5.02;4.79;5.01;4.75;4.98;5.07;5.35;5.28;5.09;5.5;3.99;3.98;4.05;3.86;4.01;3.76;4.05;3.75;3.12;5.3;6.43;8.14;7.19;3.58;3.74;3.93;4.04;3.93;4.24;4.12;3.46;3.9;4.01;3.78;4.48;5.24;6.16;6.18;4.0;4.44;4.68;4.49;5.32;6.14;6.84;6.76;6.42;16.74;16.65;16.81;17.2;17.64;18.71;19.77;20.31;21.14;21.62;22.93;24.44;25.84;26.81;27.37;27.54;27.54;27.31;21.02;20.32;17.33;17.19;17.09;17.03;17.1;17.05;17.06;16.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1;28 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;28 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CVD_A:TYR.7-.;2CVD_A:PHE.8-.;2CVD_A:MET.10-.;2CVD_A:ARG.11-.;2CVD_A:GLY.12-.;2CVD_A:ARG.13-.;2CVD_A:ALA.14-.;2CVD_A:ILE.16-.;2CVD_A:ILE.17-.;2CVD_A:ILE.33-.;2CVD_A:GLN.35-.;2CVD_A:TRP.38-.;2CVD_A:PRO.39-.;2CVD_A:LYS.42-.;2CVD_A:LEU.45-.;2CVD_A:PHE.47-.;2CVD_A:GLY.48-.;2CVD_A:LYS.49-.;2CVD_A:ILE.50-.;2CVD_A:PRO.51-.;2CVD_A:ILE.52-.;2CVD_A:HIS.61-.;2CVD_A:GLN.62-.;2CVD_A:SER.63-.;2CVD_A:LEU.64-.;2CVD_A:ALA.65-.;2CVD_A:ILE.66-.;2CVD_A:ASP.95-.;2CVD_A:SER.99-.;2CVD_A:TRP.103-.;2CVD_A:ALA.104-.;2CVD_A:TYR.151-.;2CVD_D:ALA.89-.;2CVD_D:ASP.92-.;2CVD_D:THR.93-.;2CVD_D:ASP.95-.;2CVD_D:ASP.96-.;2CVD_E:MG..-.;2CVD_G:HQL..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 8.84;9.31;8.99;8.63;8.08;10.07;10.96;12.0;12.08;12.57;13.73;14.63;13.88;13.69;14.23;16.18;17.94;18.92;19.63;19.7 8.84000015258789;9.3100004196167;8.989999771118164;8.630000114440918;8.079999923706055;10.069999694824219;10.960000038146973;12.0;12.079999923706055;12.569999694824219;13.729999542236328;14.630000114440918;13.880000114440918;13.690000534057617;14.229999542236328;16.18000030517578;17.940000534057617;18.920000076293945;19.630001068115234;19.700000762939453 7.039999961853027;7.690000057220459;7.115000009536743;6.810000419616699;7.139999866485596;8.449999809265137;8.650000095367432;9.539999961853027;11.190000534057617;10.09000015258789;11.190000534057617;11.729999542236328;11.729999542236328;10.720000267028809;10.399999618530273;13.690000534057617;14.229999542236328;14.640000343322754;25.540000915527344;16.670000076293945 False 20.0 20.0 0.0 0.4385676383972168 4.414896965026856 1.45 0.209 0.192 7.56 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.18 6.94 8172.0 1.4146646810054553 14.422791320803231 11.744999885559082 1.45 1.45 2CVD True 0.0169999999999999 False True 2CVD_GSH_F 2cvd 2005-06-02 dimeric X-RAY DIFFRACTION ISOMERASE 1.45 2cvd__1__1.A_1.D__1.F_1.G 2cvd 1 holo 38 27 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G A;A 3;4 2cvd__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 2.6607000000000003;17.0305;28.908350000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.V;1.G A;A 6;4 1.A_13_12;1.A_62_61;1.A_49_48;1.A_50_49;1.A_63_62;1.A_64_63;1.A_42_41;1.D_92_91;1.D_96_95 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.A_151_150;1.D_92_91;1.D_96_95 15.0 0.96 18.0 1.12 23.0 ['O2,C2,N3,CA3'] ['1624'] ['25.07'] ['6.63'] ['0.68'] ['0.86'] ['-30.69'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.48'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.67', '0.07'] ['-2.87', '-2.34'] ['106.62', '104.93'] Some GSH -531411 2 2CVD__J__GSH 0.889 0.129 13.32 1.0 20.0 1.0 B 2002.0 J 3.0 . True 0.079;0.082;0.12;0.088;0.11;0.088;0.089;0.102;0.07;0.174;0.119;0.233;0.122;0.098;0.097;0.089;0.11;0.091;0.082;0.091;0.067;0.084;0.075;0.109;0.088;0.074;0.07;0.117;0.108;0.146;0.077;0.09;0.103;0.075;0.09;0.062;0.02;0.209 -0.049;0.022;0.652;-0.327;0.603;-0.327;0.164;0.43;-0.582;1.208;1.429;3.241;0.03;0.274;0.498;0.159;-0.171;0.082;-0.093;0.082;-0.436;-0.368;-0.261;0.605;0.14;-0.456;-0.483;0.582;1.045;1.561;-0.111;0.189;0.099;-0.207;-0.131;-0.624;nan;nan 0.973;0.944;0.89;0.936;0.967;0.96;0.969;0.976;0.97;0.77;0.871;0.84;0.867;0.918;0.948;0.956;0.92;0.968;0.947;0.949;0.978;0.982;0.985;0.968;0.978;0.976;0.976;0.95;0.886;0.881;0.986;0.986;0.953;0.975;0.974;0.979;0.998;0.566 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.77;10.04;10.6;10.68;9.42;8.72;8.33;8.5;8.33;8.23;8.09;8.26;11.29;11.91;12.25;12.08;12.06;12.41;12.66;12.5;12.69;12.81;12.82;13.24;13.07;12.21;11.79;14.45;16.12;18.84;17.98;11.49;10.9;10.32;9.94;11.23;11.91;12.51;13.41;13.78;14.12;14.08;9.63;8.88;8.52;8.58;8.02;7.68;7.47;7.63;7.74;7.99;8.42;8.82;9.34;9.43;10.01;7.16;6.84;6.46;6.41;7.04;5.49;5.41;5.57;5.47;5.29;5.39;5.58;5.95;5.88;6.01;6.52;6.85;5.79;5.75;6.04;5.83;24.03;24.66;24.94;25.04;24.84;25.41;25.69;26.0;25.82;26.53;26.53;26.72;26.66;26.26;25.92;25.86;25.66;25.75;25.64;25.57;25.42;25.44;25.38;26.92;27.02;27.02;27.18;27.06;27.07;26.99;24.15;23.78;23.54;23.51;23.62;23.56;23.37;23.38;23.15;19.81;18.76;18.0;17.94;18.65;18.71;18.61;18.52;14.48;13.54;13.04;13.0;13.44;13.14;12.95;12.94;13.06;12.87;12.88;12.48;11.95;11.45;11.19;11.03;10.83;10.26;10.04;11.6;12.77;13.77;14.45;15.65;9.68;9.51;9.09;8.9;9.63;10.01;10.05;10.36;8.91;8.51;8.49;8.07;8.59;8.85;8.58;8.5;8.68;8.81;8.66;9.15;9.24;9.17;10.19;6.78;6.39;5.8;5.57;6.66;6.84;7.04;6.97;7.12;7.12;5.43;4.85;4.65;4.47;4.89;5.05;5.39;4.97;5.64;4.55;4.42;4.2;4.2;4.85;4.97;4.15;4.21;4.18;4.13;4.6;5.2;5.78;5.24;4.19;4.2;4.42;4.39;4.64;4.48;4.82;4.85;4.97;4.73;4.66;4.5;4.74;4.24;4.45;4.5;4.59;5.29;6.19;6.54;7.08;8.45;9.27;10.16;10.47;8.85;8.57;18.94;20.16;21.19;21.43;19.93;19.66;19.6;19.59;19.62;19.65;19.65;19.67;19.66;19.83;22.39;23.71;24.65;24.79;23.75;5.01;5.0;5.2;5.14;5.04;5.07;4.98;5.33;5.3;4.9;5.08;5.47;3.67;3.42;3.39;3.65;3.35;3.83;4.29;3.95;3.45;5.71;7.16;8.59;8.06;3.79;3.88;3.78;4.26;4.06;4.34;4.55;3.48;3.78;3.83;3.47;4.1;5.01;5.4;5.98;3.87;4.2;4.38;4.33;4.76;5.62;6.24;6.41;6.36;17.01;16.84;16.86;17.22;17.61;18.65;19.65;20.19;20.93;21.5;22.64;24.25;25.53;26.38;26.76;27.07;27.07;26.9;20.85;20.17;17.3;17.13;16.94;16.94;16.92;17.19;17.04;17.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1;28 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;28 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CVD_B:TYR.7-.;2CVD_B:PHE.8-.;2CVD_B:MET.10-.;2CVD_B:ARG.11-.;2CVD_B:GLY.12-.;2CVD_B:ARG.13-.;2CVD_B:ALA.14-.;2CVD_B:ILE.16-.;2CVD_B:ILE.17-.;2CVD_B:GLN.35-.;2CVD_B:TRP.38-.;2CVD_B:PRO.39-.;2CVD_B:LYS.42-.;2CVD_B:LEU.45-.;2CVD_B:PHE.47-.;2CVD_B:GLY.48-.;2CVD_B:LYS.49-.;2CVD_B:ILE.50-.;2CVD_B:PRO.51-.;2CVD_B:ILE.52-.;2CVD_B:HIS.61-.;2CVD_B:GLN.62-.;2CVD_B:SER.63-.;2CVD_B:LEU.64-.;2CVD_B:ALA.65-.;2CVD_B:ILE.66-.;2CVD_B:ASP.95-.;2CVD_B:SER.99-.;2CVD_B:TRP.103-.;2CVD_B:ALA.104-.;2CVD_B:TYR.151-.;2CVD_C:ALA.89-.;2CVD_C:ASP.92-.;2CVD_C:THR.93-.;2CVD_C:ASP.95-.;2CVD_C:ASP.96-.;2CVD_I:MG..-.;2CVD_K:HQL..-. 0.0 0.0 0.0 0.0 0.0 False False J . 3.0 20.0 20.0 0.0 False 9.75;9.96;9.71;9.29;8.98;10.79;11.29;12.25;12.32;12.79;13.94;14.55;13.83;13.94;14.95;15.76;17.31;18.06;18.32;18.63 9.75;9.960000038146973;9.710000038146973;9.289999961853027;8.979999542236328;10.789999961853027;11.289999961853027;12.25;12.320000648498535;12.789999961853027;13.9399995803833;14.550000190734863;13.829999923706055;13.9399995803833;14.949999809265137;15.760000228881836;17.309999465942383;18.059999465942383;18.31999969482422;18.630001068115234 7.865000009536743;8.40999984741211;8.010000228881836;7.630000114440918;8.045000076293945;8.875;9.384999752044678;10.045000076293945;11.289999961853027;10.3100004196167;11.925000190734863;12.675000667572021;12.5;11.289999961853027;11.600000381469727;14.194999694824219;14.949999809265137;14.949999809265137;23.3799991607666;17.309999465942383 False 20.0 20.0 0.0 0.3473379611968994 4.414896965026856 1.45 0.209 0.192 7.56 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.18 6.94 8172.0 1.4146646810054553 14.422791320803231 11.744999885559082 1.45 1.45 2CVD True 0.0169999999999999 False True 2CVD_GSH_J 2cvd 2005-06-02 dimeric X-RAY DIFFRACTION ISOMERASE 1.45 2cvd__2__1.B_1.C__1.J_1.K 2cvd 2 holo 40 25 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.K B;B 3;4 2cvd__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -20.83045;-17.01445;-28.91335 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 15 1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.W;1.K B;B 6;4 1.B_13_12;1.B_62_61;1.B_49_48;1.B_50_49;1.B_63_62;1.B_64_63;1.B_42_41;1.C_96_95 1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98;1.B_151_150;1.C_92_91;1.C_96_95 15.0 1.0 18.0 1.14 23.0 ['O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1624', '285', '285'] ['28.71', '139.84', '140.75'] ['6.40', '60.41', '59.97'] ['0.37', '0.32', '0.37'] ['0.43', '4.91', '4.56'] ['-34.38', '-179.72', '-0.08'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.62'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.99', '0.04'] ['-3.02', '-2.36'] ['106.30', '104.90'] Some GSH -531419 10 2CVD__T__GSH 0.938 0.115 10.2 1.0 20.0 1.0 D 2004.0 T 3.0 . True 0.087;0.117;0.082;0.075;0.081;0.077;0.07;0.066;0.14;0.079;0.087;0.084;0.09;0.096;0.092;0.189;0.077;0.06;0.065;0.082;0.088;0.077;0.121;0.089;0.089;0.1;0.075;0.097;0.074;0.112;0.071;0.078;0.068;0.099;0.108;0.079;0.027;0.198 0.115;0.346;-0.04;-0.395;-0.289;-0.137;-0.326;-0.486;1.082;-0.483;0.116;-0.396;0.189;0.241;0.114;1.471;-0.035;-0.578;-0.925;-0.208;0.213;-0.095;0.013;0.019;0.062;0.367;-0.278;-0.14;-0.281;0.696;-0.277;-0.329;-0.519;0.221;1.045;-0.049;nan;nan 0.988;0.947;0.98;0.982;0.973;0.969;0.987;0.978;0.894;0.966;0.99;0.964;0.977;0.979;0.988;0.804;0.953;0.959;0.968;0.942;0.942;0.96;0.932;0.982;0.97;0.963;0.979;0.987;0.989;0.982;0.985;0.983;0.985;0.967;0.892;0.983;0.998;0.713 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.2;3.01;3.02;3.12;2.9;3.85;4.37;4.23;4.16;5.44;6.76;7.74;7.29;3.88;4.03;3.9;3.9;4.38;4.67;4.84;4.37;4.74;4.89;4.8;5.56;6.27;6.42;7.04;4.97;5.26;5.35;5.31;5.48;6.34;6.63;7.14;5.51;5.95;6.08;5.83;6.5;7.2;7.85;7.87;8.46;8.37;8.43;2.39;2.33;2.83;2.64;2.08;1.97;1.99;2.05;2.05;2.45;2.01;2.48;3.63;4.27;4.53;4.22;4.73;4.92;5.52;5.21;5.82;5.71;6.15;6.19;6.35;5.23;4.74;9.28;11.81;15.1;14.86;4.28;3.58;3.04;2.82;3.76;4.36;5.06;5.42;6.06;6.17;5.94;2.65;2.3;2.37;2.16;2.43;2.75;2.55;2.94;3.21;4.21;5.33;6.49;7.21;7.57;8.01;2.29;1.91;1.96;1.68;2.44;1.26;1.48;1.55;2.34;1.71;1.51;1.75;1.97;1.49;1.64;1.7;1.86;1.91;2.03;1.86;2.77;13.97;14.43;14.08;14.13;15.57;17.34;18.19;19.16;19.19;11.8;11.4;11.64;11.63;10.49;9.69;9.61;9.32;9.41;9.17;9.09;8.86;9.08;8.56;11.95;12.27;12.52;12.64;12.31;12.37;12.09;10.56;10.95;11.29;11.17;10.39;10.04;9.95;9.52;9.51;13.24;13.24;13.13;13.39;13.18;13.35;13.25;13.61;11.34;10.33;9.75;9.5;10.43;10.16;10.3;10.47;10.38;10.16;10.38;8.86;8.07;7.43;7.49;6.86;6.41;5.58;4.96;7.34;9.43;10.69;11.88;12.32;4.83;4.31;4.0;3.91;4.6;4.83;4.13;5.22;3.61;3.28;3.21;3.12;3.43;3.58;3.73;3.35;3.28;3.22;2.69;3.94;4.42;4.37;5.54;3.58;3.12;2.98;2.98;3.45;4.09;4.34;4.22;4.24;4.64;2.67;2.52;2.49;2.13;2.52;3.1;3.28;3.76;3.78;2.5;2.63;2.37;2.37;2.98;3.29;2.53;2.8;3.05;3.45;3.25;3.44;4.4;4.04;3.02;2.76;3.01;3.11;3.13;2.88;3.1;3.33;3.55;2.95;3.14;3.47;2.96;3.46;3.9;4.01;3.78;4.48;5.24;6.16;6.18;6.92;8.29;9.39;9.7;8.0;8.39;17.45;18.84;19.99;20.21;18.39;18.08;17.9;17.96;17.92;17.99;18.03;17.98;18.1;18.04;2.88;2.91;3.03;3.01;2.7;2.75;2.89;2.9;2.89;2.79;2.93;3.39;6.42;12.81;12.82;12.73;13.04;13.18;14.25;15.47;16.15;17.12;17.7;19.09;20.83;22.39;23.36;23.9;24.2;24.16;23.78;16.74;15.93;12.74;12.73;12.4;12.56;12.48;12.61;13.13;13.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;13;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CVD_A:ALA.89-.;2CVD_A:ASP.92-.;2CVD_A:THR.93-.;2CVD_A:ASP.95-.;2CVD_A:ASP.96-.;2CVD_A:PHE.97-.;2CVD_D:TYR.7-.;2CVD_D:PHE.8-.;2CVD_D:MET.10-.;2CVD_D:ARG.11-.;2CVD_D:GLY.12-.;2CVD_D:ARG.13-.;2CVD_D:ALA.14-.;2CVD_D:ILE.16-.;2CVD_D:ILE.17-.;2CVD_D:GLN.35-.;2CVD_D:TRP.38-.;2CVD_D:PRO.39-.;2CVD_D:LYS.42-.;2CVD_D:LEU.45-.;2CVD_D:PHE.47-.;2CVD_D:GLY.48-.;2CVD_D:LYS.49-.;2CVD_D:ILE.50-.;2CVD_D:PRO.51-.;2CVD_D:ILE.52-.;2CVD_D:HIS.61-.;2CVD_D:GLN.62-.;2CVD_D:SER.63-.;2CVD_D:LEU.64-.;2CVD_D:ALA.65-.;2CVD_D:ILE.66-.;2CVD_D:ASP.95-.;2CVD_D:SER.99-.;2CVD_D:TRP.103-.;2CVD_D:TYR.151-.;2CVD_E:MG..-.;2CVD_U:HQL..-. 0.0 0.0 0.0 0.0 0.0 False False T . 3.0 20.0 20.0 0.0 False 7.34;7.18;6.67;6.45;5.59;8.19;8.71;9.45;9.88;9.76;10.43;11.09;9.58;10.57;11.43;12.7;13.96;14.53;15.06;15.36 7.340000152587891;7.179999828338623;6.670000076293945;6.450000286102295;5.590000152587891;8.190000534057617;8.710000038146973;9.449999809265137;9.880000114440918;9.760000228881836;10.429999351501465;11.09000015258789;9.579999923706055;10.569999694824219;11.429999351501465;12.699999809265137;13.960000038146973;14.529999732971191;15.0600004196167;15.360000610351562 5.510000228881836;5.460000038146973;4.575000047683716;4.099999904632568;4.210000038146973;6.340000152587891;6.450000286102295;7.0;8.290000438690186;7.179999828338623;7.53000020980835;8.970000267028809;8.680000305175781;7.210000038146973;7.340000152587891;9.449999809265137;9.610000610351562;9.690000534057617;10.390000343322754;9.690000534057617 False 20.0 20.0 0.0 0.359379768371582 4.414896965026856 1.45 0.209 0.192 7.56 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.18 6.94 8172.0 1.4146646810054553 14.422791320803231 11.744999885559082 1.45 1.45 2CVD True 0.0169999999999999 False True 2CVD_GSH_T 2cvd 2005-06-02 dimeric X-RAY DIFFRACTION ISOMERASE 1.45 2cvd__1__1.A_1.D__1.T 2cvd 1 artifact 18 14 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.T D 3 2cvd__1__1.T 1 T GSH SMALLMOLECULE cofactor 11 12.25395;-0.41764999999999997;19.479849999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 14 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.Y D 6 1.D_13_12;1.D_64_63;1.D_63_62;1.D_50_49;1.D_42_41;1.D_49_48;1.D_62_61;1.A_96_95 1.A_92_91;1.A_96_95;1.D_7_6;1.D_8_7;1.D_13_12;1.D_38_37;1.D_42_41;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98;1.D_151_150 15.0 0.95 18.0 1.17 23.0 ['O2,C2,N3,CA3', 'O32,C3,CA3,N3'] ['1624', '285'] ['26.33', '140.20'] ['6.55', '59.97'] ['0.23', '0.09'] ['0.74', '4.56'] ['-31.96', '0.62'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.69'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.12', '1.46'] ['-2.63', '-3.08'] ['107.17', '103.40'] Pass GSH -531424 15 2CVD__N__GSH 0.947 0.105 9.69 1.0 20.0 1.0 C 2003.0 N 3.0 . True 0.074;0.108;0.09;0.07;0.08;0.082;0.073;0.068;0.133;0.075;0.097;0.092;0.09;0.1;0.075;0.157;0.076;0.072;0.082;0.095;0.079;0.066;0.116;0.075;0.08;0.084;0.073;0.104;0.075;0.091;0.068;0.078;0.09;0.092;0.113;0.088;0.02;0.199 -0.203;0.187;0.15;-0.483;-0.307;0.022;-0.234;-0.422;0.931;-0.552;0.328;-0.258;0.189;0.367;-0.424;0.911;-0.07;-0.313;-0.64;0.184;-0.073;-0.328;-0.07;-0.424;-0.137;-0.139;-0.318;-0.018;-0.261;0.063;-0.35;-0.329;-0.131;0.08;1.22;0.228;nan;nan 0.989;0.95;0.976;0.976;0.975;0.963;0.986;0.974;0.906;0.971;0.992;0.962;0.989;0.985;0.989;0.879;0.954;0.945;0.962;0.918;0.955;0.974;0.938;0.981;0.982;0.968;0.978;0.988;0.991;0.981;0.988;0.982;0.974;0.969;0.87;0.979;0.998;0.719 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.27;3.25;3.13;3.15;3.06;3.7;4.19;4.16;4.11;5.56;6.93;8.23;7.86;3.72;3.5;3.36;3.53;3.6;4.25;3.85;4.24;4.45;4.5;4.59;5.29;6.19;6.54;7.08;4.4;4.81;4.87;4.82;5.12;5.9;6.14;6.37;5.13;5.84;6.2;5.9;6.68;7.53;7.96;8.0;8.67;8.32;8.15;2.62;2.7;2.87;2.79;2.46;2.39;2.24;2.25;2.18;2.23;2.34;3.14;3.53;4.2;4.4;4.12;4.6;5.0;5.72;5.45;5.63;5.5;5.79;5.67;6.17;5.05;4.23;9.19;11.61;15.04;14.59;4.29;3.56;3.08;2.57;3.83;4.35;5.02;5.17;5.85;5.85;5.41;2.78;2.6;2.45;2.67;2.31;2.68;2.43;2.83;3.32;4.52;5.84;6.9;7.65;8.02;8.47;2.01;1.55;1.58;1.61;1.89;1.6;1.52;1.38;2.09;1.96;1.68;2.14;2.25;1.05;1.12;1.18;1.51;1.09;1.3;1.12;1.39;12.92;13.36;13.23;13.35;14.21;15.23;15.78;16.85;16.02;11.28;10.76;10.94;10.79;9.86;9.14;9.21;8.73;9.02;8.89;8.44;8.56;8.26;8.15;11.15;11.37;11.61;11.77;11.29;11.45;11.18;9.85;10.06;10.49;10.29;9.8;9.4;9.2;8.85;8.89;12.08;12.15;12.12;12.28;11.9;11.83;11.6;12.01;10.62;9.7;9.06;8.96;9.65;9.4;9.63;9.35;9.57;9.28;9.54;8.42;7.76;7.19;6.95;6.58;6.39;5.49;5.04;7.18;9.43;10.97;12.12;12.75;4.66;4.18;3.96;4.01;4.04;4.21;3.34;4.64;3.31;3.5;3.26;3.03;3.56;3.62;3.63;3.17;3.68;3.46;3.11;4.41;5.28;4.89;6.45;3.82;3.34;3.27;3.23;3.97;4.63;4.77;4.79;4.94;5.29;2.52;2.43;2.47;2.63;2.38;2.78;2.59;2.77;3.24;2.5;2.44;2.19;2.18;2.99;3.33;2.21;2.58;2.85;3.04;3.35;3.93;4.51;4.75;2.91;2.77;2.97;2.94;3.01;2.78;3.03;3.14;3.06;3.02;3.35;3.41;3.29;3.48;3.78;3.83;3.47;4.1;5.01;5.4;5.98;7.26;8.58;9.75;10.26;8.38;8.59;18.19;19.58;20.77;20.93;19.18;18.95;18.88;18.87;18.81;18.89;18.85;18.89;19.07;19.02;2.94;3.16;3.29;3.13;3.13;3.42;3.61;3.6;4.0;3.87;4.07;4.69;6.36;13.15;12.99;12.86;13.08;12.93;13.96;14.78;15.3;16.08;16.71;18.0;19.62;21.31;22.31;22.95;23.07;23.14;22.83;15.95;15.25;12.51;12.28;11.96;12.06;12.12;12.22;13.31;13.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;13;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;12;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CVD_B:ALA.89-.;2CVD_B:ASP.92-.;2CVD_B:THR.93-.;2CVD_B:ASP.95-.;2CVD_B:ASP.96-.;2CVD_B:PHE.97-.;2CVD_C:TYR.7-.;2CVD_C:PHE.8-.;2CVD_C:MET.10-.;2CVD_C:ARG.11-.;2CVD_C:GLY.12-.;2CVD_C:ARG.13-.;2CVD_C:ALA.14-.;2CVD_C:ILE.16-.;2CVD_C:ILE.17-.;2CVD_C:GLN.35-.;2CVD_C:TRP.38-.;2CVD_C:PRO.39-.;2CVD_C:LYS.42-.;2CVD_C:LEU.45-.;2CVD_C:PHE.47-.;2CVD_C:GLY.48-.;2CVD_C:LYS.49-.;2CVD_C:ILE.50-.;2CVD_C:PRO.51-.;2CVD_C:ILE.52-.;2CVD_C:HIS.61-.;2CVD_C:GLN.62-.;2CVD_C:SER.63-.;2CVD_C:LEU.64-.;2CVD_C:ALA.65-.;2CVD_C:ILE.66-.;2CVD_C:ASP.95-.;2CVD_C:SER.99-.;2CVD_C:TRP.103-.;2CVD_C:TYR.151-.;2CVD_I:MG..-.;2CVD_O:HQL..-. 0.0 0.0 0.0 0.0 0.0 False False N . 3.0 20.0 20.0 0.0 False 7.67;7.37;7.11;6.54;6.27;8.15;8.3;8.9;9.52;9.03;9.86;10.34;9.38;9.9;10.75;11.71;12.55;13.15;13.36;13.93 7.670000076293945;7.37000036239624;7.110000133514404;6.539999961853027;6.269999980926514;8.15000057220459;8.300000190734863;8.899999618530273;9.520000457763672;9.029999732971191;9.860000610351562;10.34000015258789;9.380000114440918;9.899999618530273;10.75;11.710000038146973;12.550000190734863;13.15000057220459;13.360000610351562;13.929999351501465 5.840000152587891;5.259999990463257;4.890000104904175;4.3450000286102295;4.230000019073486;5.980000019073486;6.320000171661377;6.900000095367432;8.020000457763672;7.03000020980835;7.37000036239624;8.260000228881836;8.28000020980835;7.179999828338623;7.179999828338623;8.894999980926514;9.204999923706055;9.100000381469727;9.474999904632568;9.100000381469727 False 20.0 20.0 0.0 0.3656785488128662 4.414896965026856 1.45 0.209 0.192 7.56 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.18 6.94 8172.0 1.4146646810054553 14.422791320803231 11.744999885559082 1.45 1.45 2CVD True 0.0169999999999999 False True 2CVD_GSH_N 2cvd 2005-06-02 dimeric X-RAY DIFFRACTION ISOMERASE 1.45 2cvd__2__1.B_1.C__1.N 2cvd 2 artifact 18 15 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N C 3 2cvd__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -11.2176;0.48095;-19.44585 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 15 1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.X C 6 1.C_13_12;1.C_64_63;1.C_63_62;1.C_50_49;1.C_42_41;1.C_49_48;1.C_62_61;1.B_92_91;1.B_96_95 1.B_92_91;1.B_96_95;1.C_7_6;1.C_8_7;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98;1.C_151_150 15.0 0.98 18.0 1.14 23.0 ['O2,C2,N3,CA3'] ['1624'] ['21.39'] ['6.91'] ['1.12'] ['1.85'] ['-26.95'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.90'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.20', '0.70'] ['-2.67', '-2.72'] ['107.08', '104.16'] Pass GSH -532262 240 1AQV__C__0HG 1.0 A 2201.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.28;15.06;16.3;14.69;15.41;14.05;13.23;0.0;14.41;14.11;14.28;15.63;13.59;14.8;13.22;9.49;12.14;11.15;12.98;12.92;0.0;0.0;14.78;17.75;19.5;17.63;17.84;23.86;23.62;22.56;23.04;21.38;23.07;0.0;21.09;20.05;20.14;18.76;19.0;20.42;21.74;20.01;14.65;15.06;14.21;15.69;14.55;19.97;0.0;15.04;16.14;13.63;14.13;17.53;20.92;22.53;28.34;28.2;29.42;29.99;0.0;0.0;0.0;0.0;0.0;0.0;13.19;15.26;16.02;14.75;0.0;17.0;14.94;13.13;13.37;16.69;15.33;13.91;17.54;15.47;11.04;15.19;0.0;0.0;0.0;0.0;0.0;0.0;12.16;11.15;10.29;11.58;13.88;14.94;0.0;10.16;9.78;10.11;11.3;14.92;14.9;18.77;14.68;0.0;23.66;23.73;24.29;23.4;22.89;20.71;23.74;0.0;26.96;31.9;33.5;32.24;32.22;33.05;32.49;0.0;0.0;37.2;42.45;43.96;42.92;43.78;46.33;45.93;0.0;40.11;37.91;40.15;40.72;30.2;23.39;20.73;19.87;16.58;18.98;19.34;16.62;16.17;13.93;0.0;0.0;42.81;46.46;48.21;49.82;46.77;50.99;54.03;57.96;54.93;0.0;0.0;0.0;25.1;26.1;30.6;31.01;23.43;21.52;21.3;23.03;24.44;0.0;0.0;0.0;0.0;19.55;19.23;18.02;17.31;21.13;21.57;0.0;14.11;12.96;12.55;13.01;14.52;15.48;16.01;11.68;13.43;14.11;12.58;12.88;0.0;0.0;15.36;14.97;15.27;14.98;0.0;17.76;17.25;16.72;14.2;13.93;12.29;16.3;17.26;15.5;0.0;0.0;0.0;16.33;16.0;13.56;11.78;15.1;15.08;16.34;12.9;0.0;12.25;12.69;14.28;14.17;14.66;9.27;13.39;14.63;15.75;15.65;19.11;18.67;21.58;25.45;26.62;26.24;0.0;0.0;0.0;0.0;11.59;10.4;11.43;14.35;14.95;15.55;16.53;18.31;18.88;18.76;19.81;23.07;0.0;0.0;10.88;10.37;8.83;9.85;10.79;6.2;9.07;14.5;10.21;0.0;0.0;0.0;10.28;11.61;9.7;11.72;8.65;11.85;0.0;0.0;11.31;10.01;8.92;8.43;11.92;11.29;15.54;6.28;0.0;0.0;0.0;7.69;8.01;6.71;7.6;8.0;12.64;10.03;0.0;0.0;9.25;10.21;7.49;9.2;9.9;12.58;7.75;10.97;0.0;10.62;10.2;8.25;8.01;11.11;17.35;23.54;20.78;23.44;0.0;10.48;13.1;14.93;15.15;11.53;10.62;11.57;14.75;14.61;11.55;11.48;0.0;0.0;0.0;0.0;0.0;0.0;16.0;16.02;15.37;15.81;18.49;35.37;0.0;15.65;15.54;18.7;19.65;14.08;12.56;17.71;13.87;0.0;24.96;26.46;28.58;30.55;24.1;22.96;22.23;23.05;21.27;21.93;20.79;17.28;0.0;0.0;16.94;16.67;17.44;14.96;14.06;13.75;16.56;17.87;20.43;19.38;18.45;20.06;20.11;20.5;18.33;0.0;18.62;19.47;21.79;20.06;18.45;20.75;20.91;17.77;0.0;0.0;0.0;22.73;24.92;25.9;27.77;0.0;26.79;26.86;29.27;29.34;25.03;25.27;24.59;27.33;0.0;0.0;0.0;30.34;33.54;33.33;36.09;0.0;9.14;9.8;6.68;6.17;7.17;14.04;15.87;15.41;0.0;8.69;9.05;7.63;9.08;10.17;17.35;13.22;17.42;0.0;10.01;6.94;6.5;6.98;0.0;10.21;8.12;7.01;8.22;11.21;14.33;15.69;18.64;17.72;0.0;10.32;10.78;11.54;11.99;12.95;16.34;16.93;18.6;0.0;12.1;12.41;10.37;11.43;13.94;11.28;13.14;14.38;0.0;16.01;17.5;15.86;14.27;19.74;26.41;31.2;33.2;35.91;0.0;0.0;0.0;0.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;8;12;5;12;7;9;8;8;8;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;8;9;9;5;9;5;9;9;5;10;9;9;10 7;12;11;7;7;11;4;11;6;8;7;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;7;8;8;4;8;4;8;8;4;9;8;8;9 7;12;11;7;7;11;4;11;6;8;7;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;7;8;8;4;8;4;8;8;4;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1AQV_A:VAL.6-.;1AQV_A:TYR.7-.;1AQV_A:PHE.8-.;1AQV_A:PRO.9-.;1AQV_A:VAL.10-.;1AQV_A:ARG.11-.;1AQV_A:GLY.12-.;1AQV_A:ARG.13-.;1AQV_A:CYS.14-.;1AQV_A:LEU.17-.;1AQV_A:VAL.33-.;1AQV_A:THR.34-.;1AQV_A:VAL.35-.;1AQV_A:TRP.38-.;1AQV_A:GLN.39-.;1AQV_A:LYS.44-.;1AQV_A:CYS.47-.;1AQV_A:TYR.49-.;1AQV_A:GLY.50-.;1AQV_A:GLN.51-.;1AQV_A:LEU.52-.;1AQV_A:PRO.53-.;1AQV_A:LYS.54-.;1AQV_A:TYR.63-.;1AQV_A:GLN.64-.;1AQV_A:SER.65-.;1AQV_A:ASN.66-.;1AQV_A:THR.67-.;1AQV_A:ILE.68-.;1AQV_A:GLU.97-.;1AQV_A:ARG.100-.;1AQV_A:CYS.101-.;1AQV_A:ILE.104-.;1AQV_A:TYR.108-.;1AQV_A:PRO.202-.;1AQV_A:ILE.203-.;1AQV_A:ASN.204-.;1AQV_A:GLY.205-.;1AQV_A:ASN.206-.;1AQV_A:GLY.207-.;1AQV_B:MET.91-.;1AQV_B:ASP.94-.;1AQV_B:GLY.95-.;1AQV_B:GLU.97-.;1AQV_B:ASP.98-.;1AQV_B:LEU.99-.;1AQV_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 33.0 28.0 0.0 False 13.77;15.48;14.29;11.28;13.76;15.13;16.88;17.88;14.31;18.69;16.52;13.21;17.78;22.3;29.82;43.86;30.2;31.54;34.62;34.97;31.92;28.41;29.62;19.65;24.25;26.65;26.92;28.86;0.0;0.0;0.0;0.0;0.0 13.769999504089355;15.479999542236328;14.289999961853027;11.279999732971191;13.760000228881836;15.130000114440918;16.8799991607666;17.8799991607666;14.3100004196167;18.690000534057617;16.520000457763672;13.210000038146973;17.780000686645508;22.299999237060547;29.81999969482422;43.86000061035156;30.200000762939453;31.540000915527344;34.619998931884766;34.970001220703125;31.920000076293945;28.40999984741211;29.6200008392334;19.649999618530273;24.25;26.649999618530273;26.920000076293945;28.85999870300293;0.0;0.0;0.0;0.0;0.0 10.345000267028809;11.28499984741211;11.610000610351562;11.850000381469727;11.779999732971191;12.934999942779541;13.660000324249268;13.475000381469727;10.835000038146973;14.979999542236328;15.100000381469727;15.09000015258789;14.069999694824219;15.199999809265137;14.9399995803833;20.73000144958496;16.795000076293945;18.16499900817871;19.809999465942383;19.380000114440918;17.760000228881836;16.33000087738037;15.825000286102295;16.234999656677246;16.8799991607666;16.6200008392334;15.75;17.25;10.574999809265137;10.345000267028809;10.244999885559082;14.184999942779541;16.6200008392334 False 33.0 28.0 0.0 0.2942671775817871 0.9133915901184082 1.94 0.2520 0.194 4.47 0.72 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4817.0 1.6287077467283275 15.895850177322998 15.079999923706056 1.94 1.94 3. 1AQV False 0.0579999999999999 1AQV_0HG_C 1aqv 1997-08-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.5 1.94 1aqv__1__1.A_1.B__1.C 1aqv 1 holo 26 16 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C A 2 1aqv__1__1.C 1 C 0HG SMALLMOLECULE cofactor 14 20.901785714285715;4.5765;29.534892857142854 O=C([N][C@H](C(=O)[N]CC(=O)O)CSCc1ccc(cc1)Br)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+]([H])([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c(Br)c([H])c1[H] 474.03289491209057 -0.1271999999999983 3.0 7.0 1.0 28.0 False False False False 12 26 16 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_38_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_8_type:hydrophobic_contacts;1.A_10_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.G B;A 4;4 1.A_10_9;1.A_66_65;1.A_97_96;1.A_38_37;1.A_44_43;1.A_8_7;1.A_65_64;1.A_13_12;1.A_51_50;1.A_52_51;1.A_64_63;1.B_98_97 1.A_7_6;1.A_8_7;1.A_9_8;1.A_10_9;1.A_12_11;1.A_13_12;1.A_35_34;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_97_96;1.A_108_107;1.A_204_203;1.A_205_204;1.A_206_205;1.B_94_93;1.B_95_94;1.B_98_97 21.0 1.28 27.0 0.97 35.0 ['CB1,CA1', 'C7,SG', 'C7,C11'] ['263', '1720', '2920'] ['1.53', '1.82', '1.51'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01'] ['2.26', '-2.35', '-4.23'] ['1.58', '1.78', '1.41'] ['CB1,CA1,C1', 'BR,C4,C3'] ['76', '10000'] ['109.73', '119.30'] ['2.17', '1.45'] ['2.52', '0.00'] ['-3.40', '2.33'] ['102.34', '122.68'] 0HG -532264 242 1AQV__E__0HG 1.0 B 2101.0 E 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;5;10;9;9;10;8;13;12;8;8;12;5;12;7;8;8;8;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;8;9;9;5;9;5 8;8;4;9;8;8;9;7;12;11;7;7;11;4;11;6;7;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;7;8;8;4;8;4 8;8;4;9;8;8;9;7;12;11;7;7;11;4;11;6;7;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;7;8;8;4;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1AQV_A:MET.91-.;1AQV_A:ASP.94-.;1AQV_A:GLY.95-.;1AQV_A:GLU.97-.;1AQV_A:ASP.98-.;1AQV_A:LEU.99-.;1AQV_A:LYS.102-.;1AQV_B:VAL.6-.;1AQV_B:TYR.7-.;1AQV_B:PHE.8-.;1AQV_B:PRO.9-.;1AQV_B:VAL.10-.;1AQV_B:ARG.11-.;1AQV_B:GLY.12-.;1AQV_B:ARG.13-.;1AQV_B:CYS.14-.;1AQV_B:VAL.33-.;1AQV_B:THR.34-.;1AQV_B:VAL.35-.;1AQV_B:TRP.38-.;1AQV_B:GLN.39-.;1AQV_B:LYS.44-.;1AQV_B:CYS.47-.;1AQV_B:TYR.49-.;1AQV_B:GLY.50-.;1AQV_B:GLN.51-.;1AQV_B:LEU.52-.;1AQV_B:PRO.53-.;1AQV_B:LYS.54-.;1AQV_B:TYR.63-.;1AQV_B:GLN.64-.;1AQV_B:SER.65-.;1AQV_B:ASN.66-.;1AQV_B:THR.67-.;1AQV_B:ILE.68-.;1AQV_B:GLU.97-.;1AQV_B:ARG.100-.;1AQV_B:CYS.101-.;1AQV_B:ILE.104-.;1AQV_B:TYR.108-.;1AQV_B:PRO.202-.;1AQV_B:ILE.203-.;1AQV_B:ASN.204-.;1AQV_B:GLY.205-.;1AQV_B:ASN.206-.;1AQV_B:GLY.207-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 33.0 28.0 0.0 False 12.82;12.68;13.98;12.96;13.11;12.0;13.22;15.09;14.61;16.89;15.2;14.21;14.73;19.75;28.27;45.18;31.96;33.11;35.98;36.74;33.86;33.13;30.48;15.72;20.04;22.1;21.28;23.4;0.0;0.0;0.0;0.0;0.0 12.820000648498535;12.680000305175781;13.979999542236328;12.960000038146973;13.110000610351562;12.0;13.220000267028809;15.09000015258789;14.610000610351562;16.889999389648438;15.199999809265137;14.210000038146973;14.729999542236328;19.75;28.270000457763672;45.18000030517578;31.959999084472656;33.1099967956543;35.980003356933594;36.7400016784668;33.86000061035156;33.12999725341797;30.479999542236328;15.720000267028809;20.040000915527344;22.100000381469727;21.280000686645508;23.399999618530273;0.0;0.0;0.0;0.0;0.0 8.829999923706055;9.355000019073486;9.4399995803833;9.989999771118164;9.929999351501465;12.079999923706055;12.750000476837158;12.899999618530273;8.869999885559082;14.300000190734863;14.724999904632568;14.729999542236328;13.220000267028809;14.460000038146973;14.210000038146973;17.770000457763672;15.615000247955322;16.920000076293945;17.260000228881836;16.520000457763672;15.779999732971191;15.199999809265137;15.40999984741211;15.464999675750732;15.640000343322754;15.329999923706055;14.729999542236328;15.549999713897705;8.875;8.690000534057617;8.690000534057617;13.220000267028809;15.640000343322754 False 33.0 28.0 0.0 0.303056001663208 0.9133915901184082 1.94 0.2520 0.194 4.47 0.72 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4817.0 1.6287077467283275 15.895850177322998 15.079999923706056 1.94 1.94 3. 1AQV False 0.0579999999999999 1AQV_0HG_E 1aqv 1997-08-01 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.5 1.94 1aqv__1__1.B__1.E 1aqv 1 holo 26 15 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E B 2 1aqv__1__1.E 1 E 0HG SMALLMOLECULE cofactor 14 24.492214285714287;-5.355642857142857;6.9314285714285715 O=C([N][C@H](C(=O)[N]CC(=O)O)CSCc1ccc(cc1)Br)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+]([H])([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c(Br)c([H])c1[H] 474.03289491209057 -0.1271999999999983 3.0 7.0 1.0 28.0 False False False False 11 26 15 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_38_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_8_type:hydrophobic_contacts;1.B_10_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.G B;A 4;4 1.B_97_96;1.B_44_43;1.B_51_50;1.B_52_51;1.B_10_9;1.B_64_63;1.B_13_12;1.B_65_64;1.B_8_7;1.B_66_65;1.B_38_37 1.A_94_93;1.A_95_94;1.A_98_97;1.B_7_6;1.B_8_7;1.B_9_8;1.B_10_9;1.B_12_11;1.B_13_12;1.B_35_34;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_97_96;1.B_108_107;1.B_204_203;1.B_205_204;1.B_206_205 21.0 1.29 27.0 0.93 35.0 ['C7,SG', 'C7,C11'] ['1720', '2920'] ['1.82', '1.51'] ['0.02', '0.02'] ['0.00', '0.00'] ['-3.32', '-3.94'] ['1.76', '1.42'] ['CB1,CA1,C1'] ['76'] ['109.73'] ['2.17'] ['1.47'] ['-2.92'] ['103.39'] 0HG -534607 10 4HOJ__C__GSH 0.977 0.066 11.67 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.089;0.058;0.073;0.064;0.068;0.066;0.083;0.077;0.082;0.075;0.066;0.065;0.066;0.06;0.072;0.067;0.053;0.085;0.071;0.069;0.083;0.089;0.075;0.074;0.071;0.067;0.054;0.086;0.071;0.093;0.075;0.088;0.079;0.082;0.096;0.097;0.142;0.085;0.073 0.02;-0.497;-0.255;-0.312;-0.402;-0.486;-0.1;-0.239;-0.431;0.035;-0.709;-0.571;-0.709;-0.634;-0.807;-0.66;-0.755;0.135;-0.41;-0.63;-0.09;0.062;-0.33;-0.298;-0.726;-0.422;-0.736;-0.076;-0.551;-0.385;-0.2;0.06;-0.455;-0.12;-0.339;0.088;1.232;-0.379;-0.234 0.979;0.984;0.991;0.993;0.976;0.984;0.961;0.966;0.975;0.988;0.975;0.978;0.979;0.972;0.959;0.963;0.984;0.968;0.979;0.982;0.977;0.98;0.978;0.986;0.974;0.989;0.991;0.971;0.977;0.945;0.976;0.945;0.963;0.945;0.932;0.928;0.909;0.964;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.97;9.05;8.96;11.14;10.34;11.31;9.09;9.57;9.35;8.83;8.87;9.08;7.55;9.31;9.03;11.31;11.54;8.04;7.37;6.71;7.39;6.95;10.13;7.13;6.56;6.89;8.03;7.53;8.19;8.04;6.99;7.44;7.02;8.49;8.17;7.3;7.71;7.79;10.72;8.95;9.47;7.33;8.62;7.87;9.5;11.54;13.15;7.68;7.22;6.53;8.11;7.28;7.64;9.09;8.58;10.16;9.92;6.28;6.75;6.42;8.4;7.74;6.47;7.59;7.95;7.07;8.11;8.76;7.76;8.47;8.95;9.66;8.57;9.21;12.84;11.98;12.23;13.33;13.75;15.81;15.39;20.76;12.49;13.61;12.15;12.49;13.41;13.04;13.85;17.7;11.19;12.66;14.26;14.64;13.91;18.48;18.74;29.77;11.95;12.12;17.88;19.54;13.91;13.96;15.42;13.53;16.52;16.47;19.36;23.25;15.37;15.16;14.73;17.75;14.46;13.3;16.26;15.76;17.3;14.06;12.65;12.94;13.67;11.65;11.22;13.77;12.82;12.34;11.98;12.57;14.43;11.92;10.54;10.66;11.14;12.07;12.1;10.32;12.3;13.3;14.29;23.94;18.76;23.23;21.95;18.5;24.54;10.58;9.27;11.2;11.4;10.23;13.83;13.47;12.61;9.19;9.27;9.27;9.36;9.79;10.93;12.34;11.73;18.35;9.65;9.3;7.55;9.0;7.89;11.69;10.41;7.09;7.52;7.35;8.67;8.53;8.22;7.79;7.13;7.61;8.08;9.04;8.39;11.74;11.23;8.54;9.27;8.39;8.82;9.42;9.13;10.34;10.65;11.79;14.02;7.89;7.76;7.26;8.75;9.09;11.59;12.97;10.09;15.19;8.25;7.71;7.22;8.16;7.09;8.71;7.34;7.08;7.83;8.5;8.57;10.79;11.4;14.68;8.94;9.77;9.89;9.55;11.87;14.91;13.66;17.25;9.14;8.3;9.74;11.0;8.89;9.04;10.55;9.37;9.46;10.35;10.48;13.55;13.88;15.75;13.0;19.4;14.13;10.14;10.37;10.92;11.46;10.24;10.17;9.82;10.75;10.07;11.03;10.69;12.0;12.32;13.04;13.84;11.85;12.61;11.56;13.02;14.11;14.94;16.08;14.51;15.82;20.26;27.97;33.57;14.66;15.62;15.97;17.32;15.59;18.5;17.1;16.27;17.36;19.83;24.24;16.9;16.12;17.31;19.84;17.0;19.62;21.01;23.8;26.82;20.4;26.12;28.04;29.41;26.7;33.78;39.51;45.07;36.79;37.1;24.6;8.72;8.49;8.1;10.73;9.55;10.2;7.73;8.48;6.71;7.6;7.95;10.28;10.51;12.44;14.53;11.3;10.26;10.96;10.07;11.32;9.95;9.33;10.91 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;5;8;7;8;12;7;11;12;7;9;9;9;13;10;9;9;13;9;10;8;8;8;11;10;7;9;9;9;10;12;8;10;8;10;9;8;12;13 6;4;7;6;7;11;6;10;11;6;8;8;8;12;9;8;8;12;8;9;7;7;7;10;9;6;8;8;8;9;11;7;9;7;9;8;7;11;12 6;4;7;6;7;11;6;10;11;6;8;8;8;12;9;8;8;12;8;9;7;7;7;10;9;6;8;8;8;9;11;7;9;7;9;8;7;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4HOJ_A:SER.8-.;4HOJ_A:GLY.9-.;4HOJ_A:THR.11-.;4HOJ_A:CYS.12-.;4HOJ_A:PRO.13-.;4HOJ_A:PHE.14-.;4HOJ_A:SER.15-.;4HOJ_A:HIS.16-.;4HOJ_A:ARG.17-.;4HOJ_A:CYS.18-.;4HOJ_A:ILE.34-.;4HOJ_A:ASP.35-.;4HOJ_A:ILE.36-.;4HOJ_A:TYR.37-.;4HOJ_A:LYS.39-.;4HOJ_A:LEU.43-.;4HOJ_A:ASN.47-.;4HOJ_A:TYR.49-.;4HOJ_A:ASN.50-.;4HOJ_A:GLN.51-.;4HOJ_A:VAL.52-.;4HOJ_A:PRO.53-.;4HOJ_A:VAL.54-.;4HOJ_A:HIS.63-.;4HOJ_A:GLU.64-.;4HOJ_A:SER.65-.;4HOJ_A:ASN.66-.;4HOJ_A:ILE.67-.;4HOJ_A:ILE.68-.;4HOJ_A:GLU.100-.;4HOJ_A:PHE.104-.;4HOJ_A:VAL.107-.;4HOJ_A:GLN.108-.;4HOJ_A:VAL.109-.;4HOJ_A:GLU.111-.;4HOJ_A:ASN.112-.;4HOJ_A:PRO.113-.;4HOJ_A:ARG.162-.;4HOJ_A:TYR.166-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 8.53;7.63;8.54;7.72;8.37;7.95;8.15;8.69;10.33;9.21;8.37;9.32;9.35;8.66;15.37;13.15;15.15;22.53;21.09;25.27 8.529999732971191;7.630000114440918;8.539999961853027;7.71999979019165;8.369999885559082;7.950000286102295;8.15000057220459;8.690000534057617;10.329999923706055;9.210000038146973;8.369999885559082;9.320000648498535;9.350000381469727;8.660000801086426;15.369999885559082;13.15000057220459;15.15000057220459;22.530000686645508;21.09000015258789;25.270000457763672 10.28499984741211;9.3100004196167;9.019999980926514;8.9399995803833;8.880000114440918;9.33500051498413;9.3100004196167;9.789999961853027;10.929999351501465;9.65000057220459;10.369999885559082;11.195000171661377;11.199999809265137;10.130000114440918;9.469999313354492;13.90999984741211;12.820000648498535;13.90999984741211;15.15000057220459;14.360000133514404 False 20.0 20.0 0.0 0.1766412258148193 0.3792948722839355 1.4 0.2069 0.1757 2.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.62 1.02 1917.0 1.0607899075373384 21.565408770952 18.1200008392334 1.4 1.4 1.500 4HOJ True 0.0312 False True 4HOJ_GSH_C 4hoj 2012-10-22 dimeric X-RAY DIFFRACTION TRANSFERASE 1.4 4hoj__1__1.A_2.A__1.C 4hoj 1 artifact 23 13 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 1.C A 3 4hoj__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -4.27305;7.39055;10.68805 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 23 13 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_100_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_39_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_108_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 2.F;1.F A;A 5;5 1.A_64_60;1.A_66_62;1.A_52_48;1.A_39_35;1.A_14_10;1.A_100_96;1.A_65_61;1.A_108_104;1.A_51_47;2.A_97_93 1.A_11_7;1.A_12_8;1.A_13_9;1.A_14_10;1.A_15_11;1.A_17_13;1.A_36_32;1.A_39_35;1.A_43_39;1.A_49_45;1.A_50_46;1.A_51_47;1.A_52_48;1.A_53_49;1.A_63_59;1.A_64_60;1.A_65_61;1.A_66_62;1.A_68_64;1.A_100_96;1.A_108_104;1.A_111_107;2.A_97_93 15.0 1.9 18.0 1.49 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['2.39', '-3.21', '5.74'] ['1.39', '1.49', '1.46'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'O2,C2,CA2'] ['471', '34', '3515'] ['115.83', '111.28', '120.45'] ['1.73', '1.43', '2.10'] ['0.21', '0.80', '0.05'] ['-2.15', '2.68', '3.34'] ['112.11', '115.11', '127.49'] ['SG2'] ['2.52'] ['0.85'] ['0'] Pass GSH -534611 14 4HOJ__C__GSH 0.977 0.066 11.67 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.089;0.058;0.073;0.064;0.068;0.066;0.083;0.077;0.082;0.075;0.066;0.065;0.066;0.06;0.072;0.067;0.053;0.085;0.071;0.069;0.083;0.089;0.075;0.074;0.071;0.067;0.054;0.086;0.071;0.093;0.075;0.088;0.079;0.082;0.096;0.097;0.142;0.085;0.073 0.02;-0.497;-0.255;-0.312;-0.402;-0.486;-0.1;-0.239;-0.431;0.035;-0.709;-0.571;-0.709;-0.634;-0.807;-0.66;-0.755;0.135;-0.41;-0.63;-0.09;0.062;-0.33;-0.298;-0.726;-0.422;-0.736;-0.076;-0.551;-0.385;-0.2;0.06;-0.455;-0.12;-0.339;0.088;1.232;-0.379;-0.234 0.979;0.984;0.991;0.993;0.976;0.984;0.961;0.966;0.975;0.988;0.975;0.978;0.979;0.972;0.959;0.963;0.984;0.968;0.979;0.982;0.977;0.98;0.978;0.986;0.974;0.989;0.991;0.971;0.977;0.945;0.976;0.945;0.963;0.945;0.932;0.928;0.909;0.964;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.97;9.05;8.96;11.14;10.34;11.31;9.09;9.57;9.35;8.83;8.87;9.08;7.55;9.31;9.03;11.31;11.54;8.04;7.37;6.71;7.39;6.95;10.13;7.13;6.56;6.89;8.03;7.53;8.19;8.04;6.99;7.44;7.02;8.49;8.17;7.3;7.71;7.79;10.72;8.95;9.47;7.33;8.62;7.87;9.5;11.54;13.15;7.68;7.22;6.53;8.11;7.28;7.64;9.09;8.58;10.16;9.92;6.28;6.75;6.42;8.4;7.74;6.47;7.59;7.95;7.07;8.11;8.76;7.76;8.47;8.95;9.66;8.57;9.21;12.84;11.98;12.23;13.33;13.75;15.81;15.39;20.76;12.49;13.61;12.15;12.49;13.41;13.04;13.85;17.7;11.19;12.66;14.26;14.64;13.91;18.48;18.74;29.77;11.95;12.12;17.88;19.54;13.91;13.96;15.42;13.53;16.52;16.47;19.36;23.25;15.37;15.16;14.73;17.75;14.46;13.3;16.26;15.76;17.3;14.06;12.65;12.94;13.67;11.65;11.22;13.77;12.82;12.34;11.98;12.57;14.43;11.92;10.54;10.66;11.14;12.07;12.1;10.32;12.3;13.3;14.29;23.94;18.76;23.23;21.95;18.5;24.54;10.58;9.27;11.2;11.4;10.23;13.83;13.47;12.61;9.19;9.27;9.27;9.36;9.79;10.93;12.34;11.73;18.35;9.65;9.3;7.55;9.0;7.89;11.69;10.41;7.09;7.52;7.35;8.67;8.53;8.22;7.79;7.13;7.61;8.08;9.04;8.39;11.74;11.23;8.54;9.27;8.39;8.82;9.42;9.13;10.34;10.65;11.79;14.02;7.89;7.76;7.26;8.75;9.09;11.59;12.97;10.09;15.19;8.25;7.71;7.22;8.16;7.09;8.71;7.34;7.08;7.83;8.5;8.57;10.79;11.4;14.68;8.94;9.77;9.89;9.55;11.87;14.91;13.66;17.25;9.14;8.3;9.74;11.0;8.89;9.04;10.55;9.37;9.46;10.35;10.48;13.55;13.88;15.75;13.0;19.4;14.13;10.14;10.37;10.92;11.46;10.24;10.17;9.82;10.75;10.07;11.03;10.69;12.0;12.32;13.04;13.84;11.85;12.61;11.56;13.02;14.11;14.94;16.08;14.51;15.82;20.26;27.97;33.57;14.66;15.62;15.97;17.32;15.59;18.5;17.1;16.27;17.36;19.83;24.24;16.9;16.12;17.31;19.84;17.0;19.62;21.01;23.8;26.82;20.4;26.12;28.04;29.41;26.7;33.78;39.51;45.07;36.79;37.1;24.6;8.72;8.49;8.1;10.73;9.55;10.2;7.73;8.48;6.71;7.6;7.95;10.28;10.51;12.44;14.53;11.3;10.26;10.96;10.07;11.32;9.95;9.33;10.91 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;5;8;7;8;12;7;11;12;7;9;9;9;13;10;9;9;13;9;10;8;8;8;11;10;7;9;9;9;10;12;8;10;8;10;9;8;12;13 6;4;7;6;7;11;6;10;11;6;8;8;8;12;9;8;8;12;8;9;7;7;7;10;9;6;8;8;8;9;11;7;9;7;9;8;7;11;12 6;4;7;6;7;11;6;10;11;6;8;8;8;12;9;8;8;12;8;9;7;7;7;10;9;6;8;8;8;9;11;7;9;7;9;8;7;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4HOJ_A:SER.8-.;4HOJ_A:GLY.9-.;4HOJ_A:THR.11-.;4HOJ_A:CYS.12-.;4HOJ_A:PRO.13-.;4HOJ_A:PHE.14-.;4HOJ_A:SER.15-.;4HOJ_A:HIS.16-.;4HOJ_A:ARG.17-.;4HOJ_A:CYS.18-.;4HOJ_A:ILE.34-.;4HOJ_A:ASP.35-.;4HOJ_A:ILE.36-.;4HOJ_A:TYR.37-.;4HOJ_A:LYS.39-.;4HOJ_A:LEU.43-.;4HOJ_A:ASN.47-.;4HOJ_A:TYR.49-.;4HOJ_A:ASN.50-.;4HOJ_A:GLN.51-.;4HOJ_A:VAL.52-.;4HOJ_A:PRO.53-.;4HOJ_A:VAL.54-.;4HOJ_A:HIS.63-.;4HOJ_A:GLU.64-.;4HOJ_A:SER.65-.;4HOJ_A:ASN.66-.;4HOJ_A:ILE.67-.;4HOJ_A:ILE.68-.;4HOJ_A:GLU.100-.;4HOJ_A:PHE.104-.;4HOJ_A:VAL.107-.;4HOJ_A:GLN.108-.;4HOJ_A:VAL.109-.;4HOJ_A:GLU.111-.;4HOJ_A:ASN.112-.;4HOJ_A:PRO.113-.;4HOJ_A:ARG.162-.;4HOJ_A:TYR.166-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 8.53;7.63;8.54;7.72;8.37;7.95;8.15;8.69;10.33;9.21;8.37;9.32;9.35;8.66;15.37;13.15;15.15;22.53;21.09;25.27 8.529999732971191;7.630000114440918;8.539999961853027;7.71999979019165;8.369999885559082;7.950000286102295;8.15000057220459;8.690000534057617;10.329999923706055;9.210000038146973;8.369999885559082;9.320000648498535;9.350000381469727;8.660000801086426;15.369999885559082;13.15000057220459;15.15000057220459;22.530000686645508;21.09000015258789;25.270000457763672 10.28499984741211;9.3100004196167;9.019999980926514;8.9399995803833;8.880000114440918;9.33500051498413;9.3100004196167;9.789999961853027;10.929999351501465;9.65000057220459;10.369999885559082;11.195000171661377;11.199999809265137;10.130000114440918;9.469999313354492;13.90999984741211;12.820000648498535;13.90999984741211;15.15000057220459;14.360000133514404 False 20.0 20.0 0.0 0.1766412258148193 0.3792948722839355 1.4 0.2069 0.1757 2.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.62 1.02 1917.0 1.0607899075373384 21.565408770952 18.1200008392334 1.4 1.4 1.500 4HOJ True 0.0312 False True 4HOJ_GSH_C 4hoj 2012-10-22 dimeric X-RAY DIFFRACTION TRANSFERASE 1.4 4hoj__1__1.A_2.A__2.C 4hoj 1 artifact 23 14 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 2.C A 3 4hoj__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 8.537049999999999;-0.005250000000000021;-10.68805 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 23 14 2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_100_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_100_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_14_type:hydrophobic_contacts;2.A_108_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_39_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__O33374 2.F;1.F A;A 5;5 2.A_14_10;2.A_65_61;2.A_66_62;2.A_100_96;2.A_108_104;2.A_64_60;2.A_52_48;2.A_51_47;2.A_39_35;1.A_97_93 1.A_97_93;2.A_11_7;2.A_12_8;2.A_13_9;2.A_14_10;2.A_15_11;2.A_17_13;2.A_36_32;2.A_39_35;2.A_43_39;2.A_49_45;2.A_50_46;2.A_51_47;2.A_52_48;2.A_53_49;2.A_63_59;2.A_64_60;2.A_65_61;2.A_66_62;2.A_68_64;2.A_100_96;2.A_108_104;2.A_111_107 15.0 1.9 18.0 1.49 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['2.39', '-3.21', '5.74'] ['1.39', '1.49', '1.46'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'O2,C2,CA2'] ['471', '34', '3515'] ['115.83', '111.28', '120.45'] ['1.73', '1.43', '2.10'] ['0.21', '0.80', '0.05'] ['-2.15', '2.68', '3.34'] ['112.11', '115.11', '127.49'] ['SG2'] ['2.52'] ['0.85'] ['0'] Pass GSH -542847 125 3MSZ__D__GSH 0.831 0.17 46.99 1.0 20.0 1.0 A 92.0 D 3.0 . True 0.09;0.088;0.087;0.098;0.087;0.097;0.098;0.082;0.082;0.097;0.101;0.083;0.092;0.093;0.078;0.119;0.057;0.072;0.129;0.115;0.144;0.115;0.163;0.18 -0.848;-0.529;-0.649;-0.371;-0.541;-0.438;-0.461;-0.634;-0.685;-0.416;-0.458;-0.616;-0.758;-0.719;-0.772;-0.186;-0.983;-0.73;0.18;-0.083;-0.166;-0.272;0.015;nan 0.96;0.985;0.983;0.983;0.981;0.973;0.975;0.981;0.981;0.981;0.976;0.985;0.978;0.976;0.973;0.969;0.982;0.99;0.978;0.979;0.929;0.972;0.934;0.903 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9183333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.76;25.61;29.77;25.62;21.32;23.02;23.65;25.8;26.9;30.12;27.76;25.5;23.23;24.51;21.4;27.42;28.88;27.83;20.33;22.54;23.39;22.22;22.72;25.67;26.7;30.7;29.47;32.42;30.67;34.44;18.14;21.84;22.35;19.92;20.4;23.07;23.02;19.99;22.05;25.88;18.73;29.39;23.83;24.12;15.97;20.61;22.66;21.95;20.51;18.23;20.28;26.69;22.69;23.79;19.93;24.4;23.35;30.57;24.21;33.18;34.99;19.62;21.96;24.97;23.52;23.47;26.39;26.49;26.34;29.42;27.82;30.76;24.12;23.72;23.53;25.9;23.79;26.12;25.76;23.33;19.7;25.37;17.89;26.27;29.88;23.9;27.95;24.48;19.6;27.35;27.61;30.53;28.22;30.65;25.93;23.42;28.58;26.41;27.59;28.38;25.18;23.98;21.75;21.91;21.11;23.03;26.14;23.87;24.03;22.85;18.58;22.03;22.84;29.19;18.65;22.49;21.8;27.38;23.87;25.51;27.11;25.35;29.84;30.45;26.99;28.37;32.72;22.73;22.61;30.68;21.8;27.46;29.08;27.26;26.13;31.89;31.78;36.5;37.09;30.13;43.38;25.83;26.38;26.4;23.55;21.17;20.06;25.9;22.4;19.52;25.61;28.21;21.89;26.38;26.11;27.14;23.58;29.87;27.97;27.45;27.62;28.26;30.98;32.38;34.42;39.39;34.19;28.86;25.93;30.03;28.77;22.31;25.2;38.95;36.25;42.99;27.64;25.48;30.54;36.3;24.45;25.62;25.38;24.75;29.65;35.12;38.98;39.29;35.68;37.97;45.42;51.77;59.35;161.33;83.18;35.09;85.65;72.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;B;A;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;13;15;6;13;12;8;7;8;8;8;10;9;11;9;5;5;12;8;10;9;10;5 11;7;12;14;5;12;11;7;6;7;7;7;9;8;10;8;4;4;11;7;9;8;9;5 11;7;12;14;5;12;11;7;6;7;7;7;9;8;10;8;4;4;11;7;9;8;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3MSZ_A:ARG.11-.;3MSZ_A:PRO.15-.;3MSZ_A:TYR.16-.;3MSZ_A:TRP.19-.;3MSZ_A:ALA.20-.;3MSZ_A:TYR.46-.;3MSZ_A:PHE.57-.;3MSZ_A:PRO.58-.;3MSZ_A:SER.60-.;3MSZ_A:THR.61-.;3MSZ_A:VAL.62-.;3MSZ_A:PRO.63-.;3MSZ_A:GLN.64-.;3MSZ_A:ILE.65-.;3MSZ_A:HIS.71-.;3MSZ_A:ILE.72-.;3MSZ_A:GLY.73-.;3MSZ_A:GLY.74-.;3MSZ_A:PHE.75-.;3MSZ_A:THR.76-.;3MSZ_A:GLU.77-.;3MSZ_A:LEU.78-.;3MSZ_A:LYS.79-.;3MSZ_C:CAC..-. 2.0 0.0 2.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 58.88;56.34;60.66;61.79;53.72;43.9;28.35;36.84;33.82;39.34;37.86;36.46;28.35;50.59;60.55;35.13;40.86;56.09;72.5;47.86 58.880001068115234;56.34000015258789;60.65999984741211;61.790000915527344;53.720001220703125;43.900001525878906;28.349998474121094;36.84000015258789;33.81999969482422;39.34000015258789;37.86000061035156;36.46000289916992;28.349998474121094;50.59000015258789;60.54999923706055;35.12999725341797;40.86000061035156;56.09000015258789;72.5;47.86000061035156 39.364999771118164;36.35500144958496;35.689998626708984;34.30500030517578;33.81999969482422;34.42000198364258;30.700000762939453;30.600000381469727;31.68000030517578;28.364998817443848;28.349998474121094;27.969999313354492;27.469999313354492;27.6200008392334;28.349998474121094;28.21000099182129;28.260000228881836;28.235000610351562;28.349998474121094;28.349998474121094 False 20.0 20.0 0.0 0.1000831127166748 0.3760199546813965 2.05 0.223 0.173 17.77 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 0.59 1604.0 1.749142696354926 34.42643321265292 29.62500095367432 2.053 2.05 2.5 3MSZ True 0.05 False False 3MSZ_GSH_D 3msz 2010-04-29 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 8.5 2.053 3msz__1__1.A__1.D 3msz 1 artifact 11 5 1.A A 1 89 CATH__3.40.30.10,SCOP2__8068787,SCOP2__8068786,Pfam__PF00462,UniProt__Q5NHD0 1.A A 1 89 CATH__3.40.30.10,SCOP2__8068787,SCOP2__8068786,Pfam__PF00462,UniProt__Q5NHD0 1.D A 3 3msz__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -25.445649999999997;12.6868;5.126400000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 11 5 1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 89 CATH__3.40.30.10,SCOP2__8068787,SCOP2__8068786,Pfam__PF00462,UniProt__Q5NHD0 1.A A 1 89 CATH__3.40.30.10,SCOP2__8068787,SCOP2__8068786,Pfam__PF00462,UniProt__Q5NHD0 1.G A 5 1.A_77_74;1.A_76_73;1.A_74_71;1.A_75_72 1.A_14_11;1.A_16_13;1.A_57_54;1.A_61_58;1.A_62_59;1.A_63_60;1.A_73_70;1.A_74_71;1.A_75_72;1.A_76_73;1.A_77_74 15.0 3.33 18.0 2.14 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '928', '1831', '117', '116', '1178', '1624', '843'] ['51.13', '51.03', '81.05', '79.78', '134.20', '133.02', '32.91', '69.34', '50.91', '52.02', '50.87'] ['31.20', '28.45', '30.24', '30.15', '6.06', '6.03', '9.76', '24.13', '5.52', '4.90', '35.69'] ['10.29', '1.03', '1.81', '2.76', '24.75', '25.32', '15.76', '22.85', '11.65', '1.63', '4.00'] ['0.00', '1.33', '0.68', '0.46', '0.00', '0.00', '0.00', '0.00', '0.00', '0.12', '1.78'] ['-53.00', '127.77', '-175.87', '4.90', '-39.20', '139.20', '-96.27', '142.37', '122.84', '-57.86', '-48.99'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.21', '9.86'] ['1.42', '1.43'] ['CB1,CA1,C1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '7200', '29', '471', '1899', '34', '303', '9832'] ['110.30', '124.09', '113.84', '115.83', '122.95', '114.19', '112.74', '123.30'] ['2.38', '2.27', '2.33', '1.73', '1.69', '1.12', '3.47', '2.49'] ['0.04', '0.01', '10.14', '0.17', '0.11', '0.13', '0.41', '0.05'] ['-2.37', '-2.11', '-6.11', '-2.77', '3.43', '-2.65', '2.41', '-3.38'] ['104.67', '119.30', '99.60', '111.03', '128.74', '111.22', '121.12', '114.87'] ['O12', 'HG12', 'HG12', 'O31', 'O31', 'HG13', 'HG13', 'CA3', 'HA31', 'HA31', 'HA31', 'HA31', 'CD1', 'CD1', 'N3', 'C3', 'CG1', 'HA32', 'HA32', 'HN3', 'HA2', 'O32'] ['1.66', '1.66', '1.64', '1.79', '2.49', '1.79', '2.31', '1.97', '2.18', '1.73', '1.66', '2.18', '2.59', '2.26', '2.59', '2.31', '2.49', '1.69', '2.29', '2.26', '1.64', '2.35'] ['0.95', '0.95', '0.47', '0.82', '0.58', '0.82', '0.60', '0.75', '0.73', '0.70', '0.59', '0.43', '0.65', '0.48', '0.65', '0.60', '0.58', '0.56', '0.47', '0.48', '0.47', '0.45'] ['1', '1', '37', '4', '21', '4', '16', '7', '9', '12', '20', '46', '14', '32', '14', '16', '21', '23', '36', '32', '37', '44'] yes ['CA1'] ['WRONG HAND'] yes 0.0 15.0 Fail GSH -542848 126 3MSZ__E__GSH 0.767 0.215 61.22 1.0 20.0 1.0 B 92.0 E 3.0 . True 0.159;0.103;0.118;0.158;0.092;0.124;0.126;0.102;0.098;0.166;0.076;0.095;0.103;0.109;0.075;0.106;0.093;0.099;0.108;0.095;0.104;0.094;0.092 0.038;-0.595;nan;-0.053;-0.639;-0.519;-0.043;-0.332;-0.461;0.51;-0.804;-0.523;nan;-0.224;-0.68;-0.766;-0.719;-0.44;-0.412;-0.571;-0.434;-0.845;-0.538 0.953;0.974;0.971;0.946;0.97;0.973;0.963;0.983;0.967;0.916;0.986;0.971;0.987;0.979;0.988;0.974;0.98;0.974;0.986;0.956;0.965;0.98;0.98 1.0;1.0;0.94875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.94875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.41;29.71;28.01;26.02;38.38;53.1;63.89;66.3;66.38;20.53;19.12;21.16;26.85;21.67;23.84;34.13;33.68;29.21;52.4;47.95;38.07;35.14;47.03;46.88;49.33;90.98;29.62;32.3;30.6;31.71;37.95;44.97;55.4;55.62;51.34;24.55;27.27;30.36;26.96;25.2;32.49;20.99;28.06;27.53;25.96;27.89;31.43;40.54;53.37;55.96;63.85;19.82;22.05;27.76;24.61;28.37;18.89;33.64;33.29;23.51;25.32;24.3;20.25;20.72;22.5;24.09;27.94;29.61;32.96;35.6;44.64;31.77;31.11;31.09;32.27;29.15;32.26;26.22;29.18;31.19;33.53;33.18;29.64;32.79;34.7;32.53;43.04;54.94;61.84;58.76;24.57;27.16;27.05;26.79;38.54;38.55;32.55;18.9;20.67;18.08;23.13;22.04;28.24;32.07;30.07;33.62;28.42;25.71;18.16;23.94;20.87;24.7;19.88;18.11;28.57;34.84;20.02;21.2;24.14;24.53;21.85;29.61;25.35;27.15;25.74;21.72;17.16;24.98;24.11;22.47;28.87;39.48;44.94;46.69;48.46;22.09;20.28;19.6;21.03;19.39;24.05;18.42;23.29;18.99;18.26;23.9;27.44;20.75;22.89;20.19;24.67;22.7;32.73;27.21;21.64;29.41;26.56;24.85;31.25;33.45;30.02;37.76;23.84;28.29;29.83;30.94;32.49;45.3;49.2;40.2;27.32;29.27;36.84;30.24;41.06;50.97;59.23;49.15;26.76;24.42;21.45;21.56;25.36;25.67;33.0;32.15;35.27;20.29;19.73;22.34;21.36;18.69;20.54;18.45;18.64;22.68;18.99 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;9;10;8;10;9;13;12;9;8;12;9;7;5;10;9;12;9;9;9;10;11 9;9;8;9;7;9;8;12;11;8;7;11;8;6;4;9;8;11;8;8;8;9;10 9;9;8;9;7;9;8;12;11;8;7;11;8;6;4;9;8;11;8;8;8;9;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3MSZ_A:GLU.48-.;3MSZ_A:GLN.51-.;3MSZ_B:MSE.4-.;3MSZ_B:LYS.5-.;3MSZ_B:VAL.6-.;3MSZ_B:LYS.7-.;3MSZ_B:ILE.8-.;3MSZ_B:TYR.9-.;3MSZ_B:PHE.31-.;3MSZ_B:ASP.32-.;3MSZ_B:THR.34-.;3MSZ_B:PHE.45-.;3MSZ_B:MSE.49-.;3MSZ_B:SER.52-.;3MSZ_B:GLY.53-.;3MSZ_B:LYS.54-.;3MSZ_B:ILE.65-.;3MSZ_B:PHE.66-.;3MSZ_B:ILE.67-.;3MSZ_B:ASP.68-.;3MSZ_B:ASP.69-.;3MSZ_B:GLU.70-.;3MSZ_B:HIS.71-. 2.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 62.71;62.99;62.6;69.97;54.91;63.05;55.88;59.37;62.4;61.1;60.96;57.67;53.89;68.72;71.08;55.95;57.0;63.18;45.1;75.97 62.709999084472656;62.9900016784668;62.599998474121094;69.97000122070312;54.90999984741211;63.04999923706055;55.880001068115234;59.369998931884766;62.400001525878906;61.099998474121094;60.96000289916992;57.66999816894531;53.88999938964844;68.7199935913086;71.08000183105469;55.95000076293945;57.0;63.18000030517578;45.099998474121094;75.97000122070312 34.295000076293945;41.060001373291016;48.80500030517578;53.88999938964844;43.00000190734863;38.16000175476074;40.80000114440918;48.46000289916992;53.88999938964844;48.46000289916992;45.099998474121094;39.2450008392334;40.540000915527344;54.39999961853027;53.369998931884766;30.940000534057617;31.09500026702881;31.43000030517578;30.940000534057617;31.570000648498535 False 20.0 20.0 0.0 0.1138567924499511 0.3760199546813965 2.05 0.223 0.173 17.77 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 0.59 1604.0 1.749142696354926 34.42643321265292 29.62500095367432 2.053 2.05 2.5 3MSZ True 0.05 False False 3MSZ_GSH_E 3msz 2010-04-29 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 8.5 2.053 3msz__2__1.B__1.E 3msz 2 artifact 10 10 1.B B 1 89 CATH__3.40.30.10,SCOP2B__8068787,Pfam__PF00462,UniProt__Q5NHD0 1.B B 1 89 CATH__3.40.30.10,SCOP2B__8068787,Pfam__PF00462,UniProt__Q5NHD0 1.E B 3 3msz__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 -15.326349999999996;1.1104;-20.53145 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 10 10 1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_69_type:hydrophobic_contacts;1.B_54_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.B_5_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_5_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_7_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_9_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True 1.B B 1 89 CATH__3.40.30.10,SCOP2B__8068787,Pfam__PF00462,UniProt__Q5NHD0 1.B B 1 89 CATH__3.40.30.10,SCOP2B__8068787,Pfam__PF00462,UniProt__Q5NHD0 1.H B 5 1.B_9_6;1.B_5_2;1.B_54_51;1.B_7_4;1.B_69_66 1.B_5_2;1.B_6_3;1.B_7_4;1.B_9_6;1.B_54_51;1.B_66_63;1.B_67_64;1.B_68_65;1.B_69_66;1.B_70_67 15.0 3.27 18.0 1.59 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '928', '1831', '3406', '3314', '117', '116', '1178', '1624', '285', '285'] ['77.37', '80.55', '73.40', '72.24', '65.82', '45.86', '45.33', '76.12', '74.87', '49.55', '49.18', '25.24', '53.45', '153.68', '155.54', '109.64', '109.15'] ['15.97', '15.65', '27.86', '26.98', '44.45', '20.23', '27.95', '3.64', '3.19', '19.51', '19.98', '11.82', '51.80', '9.21', '8.19', '42.28', '42.25'] ['34.82', '0.84', '0.15', '0.78', '12.96', '0.23', '0.00', '54.88', '47.55', '0.08', '0.07', '7.67', '6.54', '5.92', '3.67', '6.24', '3.73'] ['0.00', '0.59', '2.73', '2.28', '0.00', '2.13', '2.45', '0.00', '0.00', '1.64', '1.75', '1.71', '2.59', '0.08', '0.06', '0.70', '1.40'] ['100.33', '-81.66', '-22.36', '155.65', '-27.51', '95.32', '-89.71', '-97.53', '80.73', '-108.30', '72.97', '88.18', '-36.90', '-19.37', '161.91', '140.67', '-40.31'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.84', '9.88'] ['1.41', '1.43'] ['O12,C1,O11', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '34', '655', '303', '9832'] ['124.09', '114.19', '121.37', '112.74', '123.30'] ['2.27', '1.12', '2.48', '3.47', '2.49'] ['0.01', '1.10', '0.04', '0.08', '0.01'] ['-2.34', '3.19', '2.65', '2.04', '-3.02'] ['118.78', '117.78', '127.95', '119.83', '115.76'] ['HA32', 'HA31', 'HB13', 'O2', 'SG2', 'C3', 'CA3', 'OE1', 'O11', 'O32'] ['1.55', '1.84', '2.01', '2.62', '2.62', '2.38', '2.36', '2.34', '2.34', '2.20'] ['0.88', '0.76', '0.59', '0.58', '0.58', '0.53', '0.49', '0.45', '0.45', '0.42'] ['3', '6', '18', '22', '22', '25', '31', '42', '42', '51'] yes ['CA1'] ['WRONG HAND'] yes 0.0 8.0 Fail GSH -543017 76 3ZMK__E__GSH 1.0 B 1221.0 E 2.0 . True [] 0.0 0.0 0.0 0.0 0.0 E . 2.0 20.0 20.0 0.0 False 38.8;35.69;25.68;25.3;21.82;35.52;39.09;39.35;37.9;32.64;38.38;31.41;24.21;40.06;48.01;41.97;54.6;62.24;62.32;70.93 38.79999923706055;35.689998626708984;25.68000030517578;25.299999237060547;21.81999969482422;35.52000045776367;39.09000015258789;39.349998474121094;37.900001525878906;32.63999938964844;38.380001068115234;31.40999984741211;24.21000099182129;40.060001373291016;48.0099983215332;41.970001220703125;54.599998474121094;62.2400016784668;62.31999969482422;70.93000030517578 15.279999732971191;17.809999465942383;17.190000534057617;15.950000286102295;17.540000915527344;19.530000686645508;23.139999389648438;24.890000343322754;25.739999771118164;24.4950008392334;26.079999923706055;31.600000381469727;32.04500102996826;24.21000099182129;21.864999771118164;34.68499946594238;36.290000915527344;37.38999938964844;38.21500015258789;35.60499954223633 False 20.0 20.0 0.0 0.1503314971923828 0.3103992938995361 2.2 0.2096 0.168 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 7093.0 26.73198934867253 22.720001220703125 2.2 2.2 5.00 3ZMK False 0.0416 3ZMK_GSH_E 3zmk 2013-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 3zmk__2__1.B__1.E 3zmk 2 artifact 22 10 1.B B 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.B;1.D B;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.E B 2 3zmk__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 30.869499999999995;1.7093999999999998;63.0998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 10 1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_57_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_69_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_69_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_110_type:hydrophobic_contacts;1.B_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.B;1.D B;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.H B 3 1.B_71_70;1.B_70_69;1.B_57_56;1.B_114_113;1.B_69_68;1.B_110_109 1.B_14_13;1.B_15_14;1.B_16_15;1.B_17_16;1.B_38_37;1.B_43_42;1.B_55_54;1.B_56_55;1.B_57_56;1.B_58_57;1.B_68_67;1.B_69_68;1.B_70_69;1.B_71_70;1.B_105_104;1.B_106_105;1.B_110_109;1.B_114_113;1.B_118_117;1.B_122_121;1.D_103_100;1.D_107_104 2.18 18.0 1.76 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['117', '116', '1178', '1624', '285', '285'] ['25.36', '72.01', '169.90', '170.77', '94.33', '94.26'] ['11.79', '29.33', '10.47', '9.13', '25.04', '25.70'] ['7.79', '16.89', '1.72', '0.61', '13.09', '12.74'] ['1.71', '0.00', '0.25', '0.18', '0.00', '0.00'] ['-88.30', '148.32', '3.07', '-177.19', '-116.53', '63.70'] ['CG1,CD1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['2693', '1901', '34', '1637'] ['1.51', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.01', '0.01', '0.00'] ['2.13', '5.22', '-2.90', '5.49'] ['1.55', '1.45', '1.49', '1.45'] ['O12,C1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '366', '1637', '34', '303'] ['113.38', '116.54', '122.99', '114.19', '112.74'] ['3.41', '2.02', '2.15', '1.12', '3.47'] ['0.08', '1.13', '0.12', '2.23', '0.11'] ['2.37', '2.90', '-2.56', '-4.74', '2.22'] ['121.46', '122.39', '117.50', '108.86', '120.44'] GSH -543018 77 3ZMK__F__GSH 1.0 D 1222.0 F 2.0 . True [] 0.0 0.0 0.0 0.0 0.0 F . 2.0 20.0 20.0 0.0 False 43.77;32.45;23.86;25.73;22.03;21.4;22.98;30.85;26.69;21.43;27.88;25.71;27.27;27.9;28.48;24.39;40.32;53.31;50.93;60.6 43.77000045776367;32.45000076293945;23.85999870300293;25.73000144958496;22.030000686645508;21.399999618530273;22.979999542236328;30.849998474121094;26.690000534057617;21.43000030517578;27.8799991607666;25.71000099182129;27.270000457763672;27.899999618530273;28.479999542236328;24.389999389648438;40.31999969482422;53.30999755859375;50.93000030517578;60.599998474121094 15.949999809265137;17.43000030517578;17.43000030517578;15.889999866485596;17.760000228881836;19.380000114440918;21.454999923706055;21.540000915527344;24.059999465942383;21.510000228881836;22.255000114440918;25.859999656677246;25.859999656677246;21.454999923706055;19.809999465942383;27.579999923706055;27.899999618530273;27.979999542236328;27.899999618530273;28.494999885559082 False 20.0 20.0 0.0 0.1394636631011963 0.3103992938995361 2.2 0.2096 0.168 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 7093.0 26.73198934867253 22.720001220703125 2.2 2.2 5.00 3ZMK False 0.0416 3ZMK_GSH_F 3zmk 2013-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 3zmk__2__1.D__1.F 3zmk 2 artifact 24 10 1.D D 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.B;1.D B;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.F D 2 3zmk__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 23.2382;21.890949999999997;59.00435 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 10 1.D_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_69_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_69_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_110_type:hydrophobic_contacts;1.D_56_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_114_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.B;1.D B;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.J D 3 1.D_70_67;1.D_56_53;1.D_69_66;1.D_110_107;1.D_57_54;1.D_114_111;1.D_71_68 1.B_103_102;1.B_104_103;1.B_107_106;1.B_108_107;1.D_14_11;1.D_15_12;1.D_16_13;1.D_38_35;1.D_43_40;1.D_55_52;1.D_56_53;1.D_57_54;1.D_58_55;1.D_68_65;1.D_69_66;1.D_70_67;1.D_71_68;1.D_105_102;1.D_106_103;1.D_110_107;1.D_113_110;1.D_114_111;1.D_118_115;1.D_122_119 2.15 18.0 1.73 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['168.88', '170.96', '111.51', '112.14'] ['10.47', '9.13', '44.38', '45.62'] ['0.70', '0.42', '3.33', '0.93'] ['0.34', '0.18', '1.40', '3.51'] ['4.08', '-177.38', '143.58', '-35.66'] ['CG1,CD1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['2693', '1901', '34', '1637'] ['1.51', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['2.78', '4.94', '-2.32', '5.57'] ['1.56', '1.44', '1.50', '1.45'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '1637', '34', '303'] ['113.84', '116.54', '122.99', '114.19', '112.74'] ['2.33', '2.02', '2.15', '1.12', '3.47'] ['0.97', '0.57', '0.00', '0.83', '0.15'] ['-2.18', '3.83', '-3.36', '-3.50', '2.49'] ['108.77', '124.26', '115.77', '110.26', '121.38'] GSH -549382 161 3FZ9__B__GSH 0.97 0.085 14.78 1.0 20.0 1.0 A 1.0 B 2.0 . True 0.052;0.076;0.083;0.06;0.055;0.094;0.067;0.057;0.185;0.087;0.096;0.071;0.068;0.082;0.07;0.063;0.06;0.054;0.054;0.074;0.06;0.06;0.07;0.054;0.068 -0.85;-0.848;-0.093;-0.605;-0.792;0.144;-0.562;-0.754;0.85;-0.183;-0.296;-0.715;-0.522;-0.213;-0.627;-0.62;-0.73;-1.044;-0.693;-0.303;-0.605;-0.691;-0.596;-0.822;-0.679 0.984;0.961;0.963;0.986;0.979;0.908;0.969;0.961;0.775;0.926;0.934;0.975;0.96;0.983;0.971;0.976;0.985;0.979;0.982;0.978;0.979;0.966;0.957;0.984;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.7;11.46;11.35;10.88;11.53;12.45;12.05;13.15;13.31;12.86;12.61;12.64;14.67;16.64;18.57;16.17;15.66;15.58;16.81;16.47;15.29;15.83;15.57;14.94;15.68;15.51;16.69;15.24;16.35;14.99;14.7;14.67;14.76;15.23;14.26;13.21;13.54;12.97;12.88;14.64;15.69;12.77;13.51;12.96;12.56;13.66;17.24;19.56;19.87;20.44;19.47;20.11;21.4;13.02;13.63;13.87;12.94;14.62;17.94;13.18;13.97;14.61;14.28;13.74;14.48;14.12;15.44;14.31;14.16;15.03;18.32;20.75;24.87;27.54;13.34;13.12;12.96;13.43;11.98;12.54;12.46;13.49;13.94;13.67;12.86;13.96;15.69;18.43;20.86;16.53;11.49;12.26;12.41;13.18;12.17;12.74;12.64;11.63;10.79;12.0;13.08;12.71;13.79;14.01;15.76;20.98;18.57;20.27;17.38;11.98;10.94;10.34;10.44;9.97;10.66;11.19;10.02;10.55;10.06;10.89;10.83;11.26;10.4;10.31;9.97;9.51;8.92;10.71;10.88;9.41;8.71;9.22;9.08;10.22;9.35;10.54;12.64;10.04;9.12;9.27;8.94;9.5;9.47;9.95;10.32;11.32;10.91;10.73;11.31;10.67;10.76;10.96;10.52;12.41;12.66;13.05;11.89;13.32;16.52;12.48;14.13;13.54;13.65;14.42;17.7;13.48;13.27;12.78;12.66;12.97;12.69;16.16;17.02;18.47;11.83;11.8;12.56;12.44;11.64;11.88;11.24;12.13;13.89;14.39;14.2;14.4;15.03;14.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;15;7;7;13;7;7;10;8;10;10;11;8;8;8;9;8;5;5;7;8;9;8;8 6;9;14;6;6;12;6;6;9;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7 6;9;14;6;6;12;6;6;9;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FZ9_A:SER.24-.;3FZ9_A:LYS.25-.;3FZ9_A:TRP.27-.;3FZ9_A:CYS.28-.;3FZ9_A:SER.29-.;3FZ9_A:TYR.30-.;3FZ9_A:SER.31-.;3FZ9_A:SER.32-.;3FZ9_A:GLU.33-.;3FZ9_A:VAL.34-.;3FZ9_A:GLN.61-.;3FZ9_A:GLN.70-.;3FZ9_A:HIS.71-.;3FZ9_A:THR.72-.;3FZ9_A:VAL.73-.;3FZ9_A:PRO.74-.;3FZ9_A:ASN.75-.;3FZ9_A:VAL.76-.;3FZ9_A:GLY.84-.;3FZ9_A:GLY.85-.;3FZ9_A:CYS.86-.;3FZ9_A:THR.87-.;3FZ9_A:ASP.88-.;3FZ9_A:THR.89-.;3FZ9_A:VAL.90-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.91;17.36;18.2;15.36;17.27;17.01;13.34;12.77;16.5;11.15;9.99;12.7;12.95;12.42;15.96;11.9;12.96;14.93;13.38;16.55 22.90999984741211;17.35999870300293;18.200000762939453;15.360000610351562;17.270000457763672;17.010000228881836;13.34000015258789;12.769999504089355;16.5;11.15000057220459;9.989999771118164;12.699999809265137;12.949999809265137;12.420000076293945;15.960000038146973;11.899999618530273;12.960000038146973;14.929999351501465;13.380000114440918;16.549999237060547 13.525000095367432;13.020000457763672;12.954999923706055;12.774999618530273;13.320000648498535;13.050000190734863;13.130000114440918;13.585000038146973;14.480000019073486;13.645000457763672;14.670000076293945;14.699999809265137;14.260000228881836;14.440000534057617;14.065000057220459;14.8149995803833;14.929999351501465;13.900000095367432;15.760000228881836;13.900000095367432 False 20.0 20.0 0.0 0.117497444152832 0.1231193542480468 1.7 0.2376 0.192 1.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.26 0.94 1025.0 1.0876523628095065 20.445970803237543 17.700000762939453 1.7 1.7 2.3 3FZ9 True 0.0456 False True 3FZ9_GSH_B 3fz9 2009-01-24 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 1.7 3fz9__1__1.A__1.B 3fz9 1 artifact 16 11 1.A A 1 112 CATH__3.40.30.10 1.A A 1 112 CATH__3.40.30.10 1.B A 2 3fz9__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -1.257;8.1613;-2.5717 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 16 11 1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrophobic_contacts;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 112 CATH__3.40.30.10 1.A A 1 112 CATH__3.40.30.10 1.C A 3 1.A_88_84;1.A_73_69;1.A_87_83;1.A_86_82;1.A_85_81;1.A_71_67;1.A_30_26 1.A_25_21;1.A_27_23;1.A_28_24;1.A_29_25;1.A_30_26;1.A_31_27;1.A_70_66;1.A_71_67;1.A_72_68;1.A_73_69;1.A_74_70;1.A_84_80;1.A_85_81;1.A_86_82;1.A_87_83;1.A_88_84 14.0 2.74 18.0 1.58 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.52'] ['49.15'] ['0.51'] ['4.58'] ['-25.75'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.18', '7.65'] ['1.39', '1.38'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['639', '7200', '85', '34'] ['113.38', '124.09', '109.76', '114.19'] ['3.41', '2.27', '2.06', '1.12'] ['0.06', '0.01', '0.33', '1.54'] ['3.03', '-3.15', '-2.22', '-4.13'] ['123.72', '116.93', '105.19', '109.56'] Pass GSH -562017 32 6BNZ__C__GSH 0.839 0.162 33.51 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.092;0.089;0.108;0.107;0.093;0.12;0.095;0.086;0.076;0.16;0.104;0.161;0.188;0.156;0.102;0.106;0.12;0.098;0.095;0.09;0.114;0.099;0.103;0.082;0.138;0.098;0.128;0.126;0.086;0.079;0.106;0.093;0.106;0.109;0.09;0.088;0.093;0.093;0.1;0.086 0.198;0.159;0.848;0.539;0.077;0.864;-0.206;-0.494;-0.116;1.629;0.541;0.683;2.252;1.575;0.436;0.557;0.924;0.53;-0.175;-0.263;0.523;0.304;-0.067;-0.12;0.298;0.36;1.458;0.097;0.166;-0.112;0.557;-0.385;0.515;0.602;0.289;-0.084;0.382;0.21;0.597;nan 0.928;0.963;0.922;0.942;0.946;0.841;0.911;0.901;0.914;0.818;0.901;0.788;0.769;0.898;0.835;0.943;0.896;0.945;0.932;0.947;0.953;0.935;0.892;0.907;0.896;0.873;0.904;0.925;0.934;0.949;0.92;0.922;0.925;0.912;0.927;0.95;0.917;0.871;0.919;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 17.59;18.51;19.1;18.49;19.62;20.79;22.31;17.74;17.56;14.67;16.93;16.05;16.28;17.0;16.51;16.65;16.43;17.11;17.85;18.16;17.98;18.4;16.73;16.3;17.94;16.34;16.89;17.96;18.83;17.89;18.32;18.34;19.37;19.77;18.59;21.12;25.63;26.2;27.04;30.31;24.98;29.01;27.04;23.24;23.22;25.73;24.79;24.62;27.88;25.75;25.29;26.9;27.64;27.63;26.27;26.77;23.53;24.18;27.59;30.75;34.07;38.71;38.89;28.5;33.19;34.81;31.28;37.3;38.57;37.9;37.94;40.47;42.07;36.43;40.57;45.29;47.78;47.29;46.31;43.57;44.12;54.87;60.61;62.81;65.86;61.18;65.19;64.25;65.47;60.64;54.51;61.38;63.02;64.63;59.18;59.32;52.41;52.73;42.52;39.15;34.08;34.86;38.75;42.16;38.14;26.29;25.11;25.01;26.51;26.05;25.76;26.28;27.72;23.37;23.77;24.46;23.17;21.14;20.18;23.17;23.6;23.02;23.44;23.52;24.82;25.11;26.04;29.47;25.57;20.25;20.86;22.41;22.72;21.38;22.66;28.51;25.94;32.25;17.3;18.8;18.86;17.21;18.49;19.36;19.54;19.79;20.81;16.55;14.94;15.41;15.68;15.47;17.8;17.94;17.61;15.23;15.26;14.42;17.33;17.03;16.24;16.78;17.67;15.63;15.59;17.97;17.61;16.62;17.53;17.12;18.22;17.03;18.97;19.02;18.01;17.77;18.57;19.09;18.16;17.36;17.64;18.21;19.9;20.38;20.75;21.69;27.63;33.68;39.71;49.12;21.04;23.55;23.78;24.46;25.89;27.0;23.91;25.4;23.55;23.35;23.45;25.86;29.91;32.26;29.12;33.88;34.02;32.52;39.06;19.93;20.66;18.58;19.99;23.55;27.23;33.78;41.81;51.83;18.03;18.72;19.1;20.88;18.93;19.27;21.36;22.69;22.04;25.2;24.59;27.93;18.28;19.07;19.01;19.23;20.64;21.3;19.41;17.76;18.03;19.24;19.47;21.81;24.31;21.2;32.57;18.01;17.79;17.26;17.98;19.25;20.13;23.89;24.84;29.0;16.69;16.39;16.17;17.27;16.89;16.99;21.16;19.16;15.99;15.64;16.37;17.24;17.35;18.68;19.22;16.61;17.6;17.31;17.66;18.25;19.06;19.33;19.1;20.02;19.97;20.75;23.58;16.49;17.38;18.14;17.65;19.35;18.17;21.99;19.83;19.33;19.68;21.99;22.04;19.3;19.94;21.78;22.67;21.48;22.58;24.59;23.58;19.99;19.01;19.83;19.54;19.15;19.05;20.57;21.59;19.55;22.35;21.95;20.18;20.57;20.32;19.15;21.23;20.4;20.1;18.22;21.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;. 8;5;12;5;11;8;12;10;5;8;8;10;5;5;8;9;6;12;10;10;9;9;12;8;10;8;13;10;13;8;9;10;9;8;13;9;13;8;13;1 7;4;11;4;10;7;11;9;4;7;7;9;4;4;7;8;5;11;9;9;8;8;11;7;9;7;12;9;12;7;8;9;8;7;12;8;12;7;12;1 7;4;11;4;10;7;11;9;4;7;7;9;4;4;7;8;5;11;9;9;8;8;11;7;9;7;12;9;12;7;8;9;8;7;12;8;12;7;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;P;L;L;L;L;P;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6BNZ_A:THR.98-.;6BNZ_A:GLY.99-.;6BNZ_A:PHE.100-.;6BNZ_A:GLY.101-.;6BNZ_A:HIS.102-.;6BNZ_A:THR.125-.;6BNZ_A:ARG.126-.;6BNZ_A:GLU.127-.;6BNZ_A:GLY.129-.;6BNZ_A:PRO.130-.;6BNZ_A:VAL.131-.;6BNZ_A:LYS.132-.;6BNZ_A:GLY.133-.;6BNZ_A:GLY.134-.;6BNZ_A:THR.136-.;6BNZ_A:ILE.138-.;6BNZ_A:ALA.139-.;6BNZ_A:PHE.140-.;6BNZ_A:GLN.150-.;6BNZ_A:GLN.163-.;6BNZ_A:MET.165-.;6BNZ_A:LEU.166-.;6BNZ_A:ARG.167-.;6BNZ_A:VAL.168-.;6BNZ_A:LYS.190-.;6BNZ_A:VAL.192-.;6BNZ_A:TYR.195-.;6BNZ_A:LYS.196-.;6BNZ_A:TYR.197-.;6BNZ_A:THR.198-.;6BNZ_A:ILE.199-.;6BNZ_A:GLU.214-.;6BNZ_A:LEU.215-.;6BNZ_A:THR.216-.;6BNZ_A:TYR.217-.;6BNZ_A:ASN.218-.;6BNZ_A:TYR.219-.;6BNZ_A:VAL.221-.;6BNZ_A:TYR.224-.;6BNZ_B:CO..-. 1.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 22.97;23.21;23.06;24.59;23.03;26.4;28.99;35.23;30.64;35.49;38.16;38.19;38.32;41.1;44.48;38.87;39.14;38.41;38.17;41.81 22.969999313354492;23.21000099182129;23.059999465942383;24.59000015258789;23.030000686645508;26.399999618530273;28.989999771118164;35.22999954223633;30.64000129699707;35.4900016784668;38.15999984741211;38.189998626708984;38.31999969482422;41.099998474121094;44.480003356933594;38.869998931884766;39.13999938964844;38.40999984741211;38.16999816894531;41.80999755859375 20.399999618530273;21.27999973297119;19.369998931884766;19.2450008392334;18.93000030517578;21.27999973297119;22.015000343322754;23.899999618530273;25.714999198913574;24.59000015258789;26.280000686645508;27.635001182556152;25.99000072479248;26.045000076293945;25.889999389648438;29.6899995803833;32.255001068115234;33.209999084472656;34.834999084472656;31.280000686645508 False 20.0 20.0 0.0 0.1848478317260742 0.5720963478088379 1.45 0.2312 0.1991 2.01 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.74 6.5 2473.0 1.2220308614581528 27.327638269439944 23.164999961853027 1.45 1.45 1.2 6BNZ True 0.0320999999999999 False True 6BNZ_GSH_C 6bnz 2017-11-17 monomeric X-RAY DIFFRACTION PLANT PROTEIN 9.7 1.45 6bnz__1__1.A__1.C 6bnz 1 artifact 19 13 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.C A 3 6bnz__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.6398;21.916949999999996;11.5791 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 13 1.A_218_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_218_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_218_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_132_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_197_type:hydrophobic_contacts;1.A_197_type:hydrophobic_contacts;1.A_197_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_216_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_195_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_126_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.A A 1 296 CATH__3.10.180.10,Pfam__PF00903,UniProt__B6TPH0 1.I A 5 1.A_195_175;1.A_218_198;1.A_216_196;1.A_126_106;1.A_167_147;1.A_132_112;1.A_197_177 1.A_101_81;1.A_102_82;1.A_126_106;1.A_130_110;1.A_131_111;1.A_132_112;1.A_138_118;1.A_140_120;1.A_150_130;1.A_165_145;1.A_167_147;1.A_195_175;1.A_197_177;1.A_199_179;1.A_214_194;1.A_216_196;1.A_217_197;1.A_218_198;1.A_224_204 15.0 1.12 18.0 1.24 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.91'] ['19.81'] ['0.00'] ['4.51'] ['-136.05'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.28'] ['1.55'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['0.06', '1.19'] ['2.07', '-3.82'] ['114.24', '109.90'] Pass GSH -566514 151 3L9W__I__GSH 0.889 0.12 38.49 1.0 20.0 1.0 B 1.0 I 5.0 . True 0.113;0.129;0.165;0.217;0.132;0.121;0.174;0.12;0.084;0.156;0.175;0.108;0.115;0.103;0.129;0.079;0.136;0.099;0.089;0.153;0.102;0.099;0.08;0.144;0.115;0.175;0.144;0.171;0.177;0.08;0.075;0.061;0.095;0.071;0.283;0.16;0.08;0.2 0.636;0.771;0.819;3.549;0.83;0.122;2.053;0.613;-0.529;1.119;1.809;0.28;0.692;-0.042;0.394;-0.295;0.336;-0.109;-0.131;0.797;0.112;0.279;-0.596;0.469;-0.181;1.809;1.504;0.644;1.973;-0.289;-0.463;-0.749;0.026;-0.534;4.157;0.735;nan;nan 0.98;0.99;0.974;0.961;0.978;0.974;0.977;0.972;0.959;0.888;0.863;0.901;0.915;0.908;0.88;0.966;0.924;0.945;0.986;0.874;0.964;0.961;0.946;0.974;0.953;0.981;0.978;0.968;0.99;0.973;0.965;0.963;0.942;0.967;0.921;0.908;0.978;0.766 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.8;20.53;20.48;21.07;22.16;22.05;25.24;24.73;25.35;22.95;28.07;20.58;19.62;19.24;21.27;19.68;18.97;18.79;19.88;18.69;21.21;20.5;22.22;21.11;20.19;19.99;19.26;18.63;19.42;19.14;19.31;19.06;23.54;23.64;26.42;23.56;24.84;18.77;18.02;18.03;18.86;17.28;18.16;19.73;19.38;18.87;23.15;26.51;27.73;27.1;19.34;19.4;19.4;22.12;19.84;18.87;22.55;22.6;21.34;22.41;23.13;22.4;24.46;26.1;24.91;22.89;24.0;23.99;23.91;25.32;30.44;36.59;37.34;39.65;44.31;37.85;41.13;42.57;43.0;43.74;42.65;44.32;43.36;45.66;48.07;45.38;50.09;50.48;50.39;50.85;50.47;50.7;51.24;49.98;49.93;50.54;49.84;49.53;50.31;51.16;50.33;52.33;51.53;51.82;51.38;51.2;49.81;48.3;48.7;48.75;48.22;48.56;24.09;26.31;27.56;29.33;26.68;31.81;28.55;33.46;23.48;25.04;25.53;26.68;27.95;34.83;41.52;44.26;24.6;24.66;23.5;19.76;26.63;26.79;26.0;19.32;20.26;21.38;20.68;21.15;23.73;30.13;33.52;34.44;32.41;34.76;21.08;22.12;22.61;22.63;22.62;28.24;24.97;32.28;21.55;22.27;22.07;22.96;23.6;23.32;23.78;22.33;24.52;23.43;24.2;27.44;36.65;44.07;47.6;21.7;20.96;20.16;20.6;20.41;21.27;21.05;20.25;19.54;20.97;20.44;20.37;22.49;21.06;21.93;23.6;22.11;23.52;26.54;26.07;25.47;29.49;20.9;22.53;22.84;22.71;21.19;23.94;28.81;33.99;39.38;40.68;39.18;18.99;19.17;19.45;19.16;19.94;20.88;21.3;21.75;22.3;24.16;25.29;19.63;20.22;19.94;20.67;21.35;22.14;29.32;27.39;31.16;18.14;19.45;19.18;19.12;19.76;23.15;20.76;19.63;18.38;17.72;17.47;19.65;19.81;23.06;20.89;25.64;21.15;24.43;18.39;20.42;19.65;20.44;19.64;23.68;25.82;26.79;25.97;17.98;18.43;19.42;19.34;19.13;21.62;22.01;20.8;20.88;21.94;22.93;27.57;25.58;25.97;25.7;27.26;23.95;24.42;24.48;24.39;23.28;24.19;26.21;24.37;28.98;29.37;29.18;29.86;30.24;31.43;36.61;32.92;27.54;28.12;28.72;30.22;28.33;31.93;27.58;37.7;38.47;40.16;40.77;37.9;38.92;41.72;42.17;65.65;63.84;62.42;61.52;64.09;64.65;63.79;49.97;48.11;47.87;46.76;47.97;47.07;46.02;47.6;46.41;48.52;47.86;22.32;19.96;19.96;19.11;24.55;21.37;22.3;25.2;25.11;26.09;28.23;31.88;23.83;25.79;26.84;28.86;26.4;25.99;26.71;26.57;29.1;28.12;25.59;72.78;67.15;71.19;71.85;68.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;12;12;5;10;9;8;12;11;8;9;12;9;9;8;12;9;8;9;11;13;12;12;10;8;12;10;6;12;9;9;8;9;8;12;23;5 11;4;11;11;4;9;8;7;11;10;7;8;11;8;8;7;11;8;7;8;10;12;11;11;9;7;11;9;5;11;8;8;7;8;7;11;23;5 11;4;11;11;4;9;8;7;11;10;7;8;11;8;8;7;11;8;7;8;10;12;11;11;9;7;11;9;5;11;8;8;7;8;7;11;23;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3L9W_A:PHE.12-.;3L9W_A:GLY.13-.;3L9W_A:ARG.14-.;3L9W_A:PHE.15-.;3L9W_A:GLY.16-.;3L9W_A:GLN.17-.;3L9W_A:ILE.18-.;3L9W_A:THR.19-.;3L9W_A:ARG.21-.;3L9W_A:HIS.39-.;3L9W_A:THR.42-.;3L9W_A:LEU.43-.;3L9W_A:PHE.46-.;3L9W_A:ASP.77-.;3L9W_B:ASP.77-.;3L9W_B:PRO.79-.;3L9W_B:ARG.103-.;3L9W_B:ASP.104-.;3L9W_B:VAL.105-.;3L9W_B:ASP.106-.;3L9W_B:HIS.107-.;3L9W_B:TYR.108-.;3L9W_B:ARG.110-.;3L9W_B:ARG.121-.;3L9W_B:GLU.122-.;3L9W_B:THR.123-.;3L9W_B:PHE.124-.;3L9W_B:GLU.125-.;3L9W_B:ALA.127-.;3L9W_B:PHE.152-.;3L9W_B:ASN.156-.;3L9W_B:MET.159-.;3L9W_B:VAL.160-.;3L9W_B:MET.163-.;3L9W_B:THR.170-.;3L9W_B:ARG.173-.;3L9W_D:AMP..-.;3L9W_J:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False I . 5.0 20.0 20.0 0.0 False 48.94;47.41;47.76;47.95;46.83;43.65;38.99;39.11;38.16;33.84;33.98;31.5;25.99;39.19;49.97;27.69;29.67;32.52;32.29;34.36 48.94000244140625;47.40999984741211;47.76000213623047;47.95000076293945;46.82999801635742;43.64999771118164;38.9900016784668;39.1099967956543;38.15999984741211;33.84000015258789;33.980003356933594;31.5;25.989999771118164;39.189998626708984;49.970001220703125;27.690000534057617;29.670000076293945;32.52000045776367;32.290000915527344;34.36000061035156 31.89000129699707;27.965001106262207;26.790000915527344;27.09000015258789;26.0;26.300000190734863;27.690000534057617;26.80500030517578;26.300000190734863;26.510000228881836;24.969999313354492;23.31999969482422;23.234999656677246;31.625;38.15999984741211;22.299999237060547;21.549999237060547;22.549999237060547;22.574999809265137;23.31999969482422 False 20.0 20.0 0.0 0.2477824687957763 2.0530152320861816 1.75 0.2342 0.2087 4.98 0.15 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.23 13.53 5981.0 1.261867161952042 33.950197357613995 29.89999961853028 1.75 1.75 ? 3L9W True 0.0254999999999999 False True 3L9W_GSH_I 3l9w 2010-01-05 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 5.5 1.75 3l9w__1__1.A_1.B__1.I 3l9w 1 artifact 22 14 1.A;1.B A;B 1;1 413;413 CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819;CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819 1.A;1.B A;B 1;1 413;413 CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819;CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819 1.I B 5 3l9w__1__1.I 1 I GSH SMALLMOLECULE cofactor 10 -25.769799999999996;14.492499999999998;-6.038500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)C/C=C(/C(=O)O)\N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 14 1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_21_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_104_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.B_104_type:water_bridges__donortype:Npl__acceptortype:O3__protisdon:False;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_156_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_106_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_103_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_121_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 413;413 CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819;CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819 1.A;1.B A;B 1;1 413;413 CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819;CATH__3.40.50.720,CATH__3.40.50.360,Pfam__PF02254,Pfam__PF02525,UniProt__P0A754,UniProt__P03819 1.L B 7 1.B_104_100;1.B_103_99;1.B_105_101;1.B_156_152;1.B_106_102;1.B_121_117;1.A_21_17;1.A_14_10;1.A_17_13 1.A_12_8;1.A_13_9;1.A_14_10;1.A_15_11;1.A_17_13;1.A_18_14;1.A_21_17;1.A_39_35;1.A_42_38;1.A_43_39;1.A_46_42;1.B_79_75;1.B_103_99;1.B_104_100;1.B_105_101;1.B_106_102;1.B_121_117;1.B_123_119;1.B_124_120;1.B_156_152;1.B_159_155;1.B_160_156 14.0 2.73 18.0 2.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1'] ['55', '677', '42'] ['96.66', '102.08', '92.39'] ['40.10', '35.43', '44.45'] ['0.60', '0.82', '39.53'] ['1.82', '1.77', '0.00'] ['134.56', '-48.90', '-0.94'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.49', '6.60'] ['1.40', '1.36'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'CB1,CG1,CD1', 'CA2,CB2,SG2'] ['31', '93', '372', '34'] ['110.17', '110.30', '113.04', '114.19'] ['2.62', '2.38', '2.23', '1.12'] ['5.63', '3.02', '0.56', '4.34'] ['4.34', '3.62', '-4.06', '-6.62'] ['121.55', '118.92', '103.97', '106.75'] Pass GSH -567717 432 4GLT__E__GSH 0.943 0.115 59.29 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.136;0.123;0.142;0.182;0.156;0.111;0.152;0.127;0.134;0.135;0.303;0.175;0.145;0.155;0.107;0.157;0.192;0.134;0.15;0.127;0.139;0.15;0.196;0.156;0.136;0.157;0.135;0.153;0.167;0.174;0.207;0.202;0.192;0.131;0.116;0.188;0.136;0.156;0.135;0.136;0.191;0.136;0.126;0.127;0.164;0.173;0.169;0.115 0.02;-0.304;0.141;0.78;0.433;-0.43;0.383;-0.511;-0.574;-0.09;2.893;0.662;0.035;0.168;-0.354;-0.267;0.871;0.058;0.192;-0.348;0.117;0.063;1.012;-0.095;-0.071;0.218;-0.464;0.107;0.58;0.421;1.361;1.169;1.094;-0.165;-0.36;0.365;0.059;0.186;-0.397;0.092;0.408;0.098;-0.047;-0.281;-0.174;-0.053;-0.015;-0.46 0.911;0.918;0.972;0.965;0.99;0.969;0.974;0.958;0.964;0.984;0.868;0.944;0.968;0.954;0.977;0.956;0.967;0.956;0.952;0.966;0.929;0.937;0.966;0.96;0.981;0.988;0.959;0.957;0.98;0.932;0.979;0.989;0.978;0.976;0.952;0.938;0.97;0.944;0.955;0.971;0.959;0.982;0.981;0.939;0.939;0.96;0.942;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 60.87;75.78;54.88;67.87;68.74;67.51;61.98;65.75;74.48;69.42;58.7;68.26;64.36;62.16;68.06;59.09;60.87;63.01;70.62;57.83;60.76;56.97;58.99;51.76;50.5;53.28;54.81;52.45;61.96;48.64;46.44;48.4;49.07;52.99;51.93;76.08;50.34;50.51;61.04;63.14;46.34;50.73;59.63;57.11;56.37;47.41;49.21;49.05;55.95;56.95;56.08;45.3;46.86;49.11;55.51;44.58;50.39;54.55;60.96;53.56;53.97;50.97;62.19;53.75;61.98;51.75;44.56;43.26;43.39;53.25;46.83;46.63;43.9;50.97;48.83;50.0;59.56;45.47;107.99;103.14;104.5;149.27;105.66;103.59;99.47;124.08;90.21;68.57;69.92;66.88;77.28;89.02;74.14;68.47;53.13;56.55;79.66;60.31;56.45;59.38;48.26;48.5;54.11;58.01;73.86;47.07;51.42;48.59;50.11;58.61;53.29;58.73;69.19;52.4;47.68;53.72;51.18;52.45;50.37;51.56;49.05;52.85;48.58;51.71;51.72;54.92;55.76;68.4;81.33;55.56;49.21;50.3;57.41;55.99;58.38;42.58;44.54;64.03;62.88;52.64;55.43;58.72;57.01;51.71;64.65;59.9;66.54;46.98;58.96;61.98;58.46;41.06;49.54;52.03;62.27;46.36;42.4;50.15;58.99;50.51;53.47;64.99;53.78;60.5;64.68;49.72;54.05;45.28;63.38;53.8;64.33;61.92;43.87;50.56;48.99;48.58;49.53;46.65;50.23;53.7;47.1;40.08;47.89;59.92;52.58;55.01;56.59;46.87;83.09;41.35;43.06;64.84;47.08;53.44;49.98;40.66;47.38;47.33;46.57;46.6;40.82;52.83;34.78;34.28;42.43;47.42;43.91;66.4;47.37;49.64;66.37;47.64;51.0;48.82;45.73;44.52;41.26;50.67;67.94;56.55;63.46;51.6;46.02;44.11;54.62;59.93;43.94;42.87;48.41;54.25;54.45;47.21;48.73;60.85;54.45;63.34;56.06;57.07;53.27;58.54;60.38;49.35;61.58;66.06;63.9;58.77;43.36;52.45;53.96;63.73;64.17;52.59;52.57;60.32;57.18;54.57;73.84;64.92;73.46;64.9;61.01;70.94;66.7;58.3;74.76;80.52;78.35;65.66;72.62;62.39;76.52;64.83;60.61;72.54;86.05;71.03;91.12;86.08;72.86;53.72;53.06;65.51;53.28;48.85;47.26;52.71;52.38;51.9;57.76;50.27;72.22;62.62;56.71;64.67;55.67;60.87;62.97;53.94;52.23;62.97;65.6;70.05;66.7;63.75;55.66;69.17;57.24;79.23;65.19;75.04;65.21;60.65;75.38;85.64;48.87;60.96;60.35;47.87;44.81;43.93;43.7;43.79;39.36;41.29;48.28;51.54;51.79;51.53;52.86;54.82;41.79;57.18;44.93;45.28;35.38;41.95;46.38;52.24;48.07;44.65;49.15;42.04;54.79;54.77;58.44;63.93;63.08;57.96;59.98;58.34;59.36;56.25;79.66;87.98;59.51;65.1;59.52;73.38;65.65;57.43;60.37;65.46;54.08;82.85;84.72;87.97;103.1;91.49;98.13;101.23;114.57;140.34;58.49;65.68;72.78;67.71;66.52;84.66;86.52;78.79 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;7;8;13;6;12;10;8;9;8;9;9;5;10;9;8;8;9;13;9;7;12;8;9;10;9;8;9;6;8;6;8;9;12;13;9;12;8;12;6;5;9;10;10;10;9 6;8;7;6;7;12;5;11;9;7;8;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;5;7;5;7;8;11;12;8;11;7;11;5;4;8;9;9;9;8 6;8;7;6;7;12;5;11;9;7;8;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;5;7;5;7;8;11;12;8;11;7;11;5;4;8;9;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GLT_A:SER.28-.;4GLT_A:ASN.29-.;4GLT_A:THR.30-.;4GLT_A:SER.31-.;4GLT_A:PRO.32-.;4GLT_A:TYR.33-.;4GLT_A:ALA.34-.;4GLT_A:ARG.35-.;4GLT_A:LYS.36-.;4GLT_A:VAL.37-.;4GLT_A:LEU.55-.;4GLT_A:VAL.62-.;4GLT_A:ASN.66-.;4GLT_A:LEU.68-.;4GLT_A:GLY.69-.;4GLT_A:LYS.70-.;4GLT_A:ILE.71-.;4GLT_A:PRO.72-.;4GLT_A:VAL.73-.;4GLT_A:LEU.82-.;4GLT_A:TYR.83-.;4GLT_A:ASP.84-.;4GLT_A:SER.85-.;4GLT_A:ARG.86-.;4GLT_A:VAL.87-.;4GLT_A:ILE.88-.;4GLT_A:GLU.116-.;4GLT_A:ASP.120-.;4GLT_A:THR.123-.;4GLT_A:ASP.124-.;4GLT_A:ALA.126-.;4GLT_A:VAL.127-.;4GLT_A:ALA.128-.;4GLT_A:VAL.130-.;4GLT_A:MET.131-.;4GLT_A:ARG.134-.;4GLT_A:TYR.187-.;4GLT_A:LEU.190-.;4GLT_A:ARG.191-.;4GLT_A:PRO.222-.;4GLT_B:ARG.86-.;4GLT_B:ALA.117-.;4GLT_B:GLY.121-.;4GLT_B:ASP.124-.;4GLT_B:LYS.147-.;4GLT_B:LYS.151-.;4GLT_C:GLU.59-.;4GLT_C:ASP.64-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 47.65;53.94;48.79;48.77;49.1;44.27;45.3;65.17;51.68;70.86;60.28;63.3;52.48;66.15;72.71;61.3;69.01;75.26;72.14;67.68 47.64999771118164;53.94000244140625;48.790000915527344;48.77000045776367;49.099998474121094;44.27000045776367;45.29999923706055;65.16999816894531;51.68000030517578;70.86000061035156;60.28000259399414;63.29999923706055;52.480003356933594;66.1500015258789;72.70999908447266;61.29999923706055;69.01000213623047;75.25999450683594;72.13999938964844;67.68000030517578 51.93000030517578;51.97999954223633;51.69499969482422;51.69499969482422;51.68000030517578;52.42500114440918;52.45000076293945;52.849998474121094;52.920000076293945;52.9950008392334;55.2400016784668;55.76000213623047;54.71499824523926;55.76000213623047;58.6099967956543;57.82999801635742;60.28000259399414;61.58000183105469;60.869998931884766;61.170000076293945 False 20.0 20.0 0.0 0.3737647533416748 1.4239087104797363 2.2 0.2825 0.209 20.25 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 4.75 6667.0 2.433133396112782 69.18967393690947 65.35000610351562 2.2 2.2 1.200 4GLT True 0.0734999999999999 False False 4GLT_GSH_E 4glt 2012-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4glt__1__1.A__1.E 4glt 1 artifact 26 10 1.A A 1 225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.E A 2 4glt__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -26.4806;-11.6902;9.40205 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 10 1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_84_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_31_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_30_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_33_type:hydrophobic_contacts;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_191_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.I A 3 1.A_84_67;1.A_85_68;1.A_36_19;1.A_71_54;1.A_31_14;1.A_30_13;1.A_191_174;1.A_33_16 1.A_28_11;1.A_30_13;1.A_31_14;1.A_32_15;1.A_33_16;1.A_34_17;1.A_36_19;1.A_55_38;1.A_69_52;1.A_70_53;1.A_71_54;1.A_72_55;1.A_84_67;1.A_85_68;1.A_86_69;1.A_120_103;1.A_124_107;1.A_127_110;1.A_130_113;1.A_131_114;1.A_134_117;1.A_187_170;1.A_190_173;1.A_191_174;1.B_86_64;1.B_124_102 15.0 0.71 18.0 1.01 23.0 ['CB2,CA2,N2,CD1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2'] ['257', '89', '89'] ['71.21', '95.98', '94.33'] ['34.18', '33.69', '35.04'] ['1.72', '16.12', '15.77'] ['2.72', '0.00', '0.00'] ['-55.59', '161.99', '-18.99'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.27'] ['-2.52'] ['111.36'] Fail GSH -567718 433 4GLT__F__GSH 0.918 0.161 59.84 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.156;0.178;0.176;0.174;0.168;0.187;0.199;0.175;0.228;0.139;0.18;0.171;0.175;0.203;0.163;0.168;0.199;0.237;0.238;0.148;0.238;0.225;0.143;0.232;0.263;0.209;0.266;0.204;0.202;0.236;0.175;0.191;0.214;0.177;0.18;0.134;0.146;0.127;0.136;0.138;0.126 -0.095;0.845;0.761;0.421;-0.12;0.431;0.294;0.178;1.54;0.088;0.747;0.688;0.82;1.29;-0.187;0.53;1.113;1.678;0.898;0.154;1.471;1.457;0.228;0.734;2.196;1.336;2.372;1.07;1.348;1.346;0.664;0.408;1.395;0.591;0.131;-0.176;0.211;-0.281;-0.071;0.046;-0.137 0.96;0.98;0.951;0.932;0.95;0.975;0.961;0.951;0.967;0.955;0.974;0.984;0.969;0.987;0.98;0.977;0.981;0.845;0.888;0.966;0.964;0.976;0.983;0.956;0.942;0.97;0.98;0.955;0.962;0.854;0.976;0.959;0.97;0.985;0.92;0.93;0.975;0.939;0.974;0.952;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 50.23;53.7;47.1;40.08;47.89;59.92;52.58;55.01;56.59;46.87;83.09;43.21;47.68;47.21;40.37;38.03;45.14;45.32;51.15;51.91;48.41;54.25;54.45;47.21;48.73;60.85;54.45;63.34;62.46;72.27;71.75;62.33;69.43;68.82;87.06;94.76;94.09;67.03;59.01;64.31;64.12;60.88;65.27;65.23;65.18;43.04;69.9;63.94;62.47;53.1;52.48;50.03;57.1;48.34;53.8;71.5;68.78;61.29;55.22;62.83;70.91;64.15;89.39;65.64;60.19;59.61;54.21;49.15;56.56;62.27;54.41;53.82;55.57;62.18;53.84;58.77;63.33;66.14;58.1;46.92;46.56;50.08;60.61;46.44;57.33;50.66;46.5;45.62;50.53;45.73;41.51;56.92;42.13;42.83;49.24;47.96;54.1;39.91;45.03;52.0;49.19;52.94;48.27;55.12;54.5;48.09;52.86;47.03;53.92;48.29;42.41;41.9;47.91;40.08;60.77;62.54;58.04;54.51;36.56;58.16;47.94;60.4;41.46;42.18;45.05;66.83;66.9;58.84;58.92;69.11;63.23;58.09;92.81;100.9;86.29;83.95;81.0;89.75;99.25;88.1;97.07;91.92;89.33;94.67;102.56;112.16;119.81;100.23;131.82;70.9;66.5;74.82;69.53;56.9;48.04;61.75;57.59;53.27;63.34;54.06;57.89;52.41;50.32;49.62;51.86;53.18;68.63;53.28;51.8;66.42;44.83;53.92;56.47;58.8;57.5;66.31;53.96;47.11;46.96;45.78;45.42;54.88;53.07;54.44;57.28;55.13;52.19;51.36;61.14;55.57;64.4;55.69;60.44;41.15;48.65;40.63;45.13;49.52;37.36;41.65;58.42;50.72;56.88;61.2;66.23;60.51;54.95;57.37;42.72;57.47;45.05;49.76;51.92;46.59;44.18;47.44;57.11;63.9;50.98;50.27;44.54;46.11;41.83;44.63;54.24;50.43;60.54;64.99;56.85;49.55;40.14;60.81;61.52;80.75;46.05;37.32;40.48;50.16;48.67;41.4;46.18;47.87;44.81;43.93;43.7;43.79;39.36;41.29;48.28;51.54;51.79;51.53;49.43;56.48;54.67;59.59;58.11;44.58;49.49;54.69;47.66;46.19;47.51;53.37;51.45;66.72;41.85;45.32;50.84;57.02;44.46;45.86;51.35;48.74;54.3;45.2;42.17;41.97;47.6;46.79;41.54;49.63;47.61;66.76;51.42;47.21;59.18;57.48;51.51;43.01;38.86;52.24;48.07;44.65;49.15;42.04;54.79;54.77;58.44;43.55;53.14;53.37;64.22;49.26;54.11;39.42;60.29;61.61;70.95;83.31;74.16;72.61;97.3;66.23;59.36;59.01;59.42;61.73;60.14;70.77;55.56;48.7;52.93;56.84;63.16;61.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;6;5;9;10;10;10;12;7;8;7;8;13;6;10;8;8;9;10;8;9;9;5;10;9;8;8;9;13;9;7;12;8;9;10;9;8;9;8;9;13 11;5;4;8;9;9;9;11;6;7;6;7;12;5;9;7;7;8;9;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;7;8;12 11;5;4;8;9;9;9;11;6;7;6;7;12;5;9;7;7;8;9;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;7;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GLT_A:ARG.86-.;4GLT_A:ALA.117-.;4GLT_A:GLY.121-.;4GLT_A:ASP.124-.;4GLT_A:LYS.147-.;4GLT_A:GLN.148-.;4GLT_A:LYS.151-.;4GLT_A:ARG.154-.;4GLT_B:SER.28-.;4GLT_B:THR.30-.;4GLT_B:SER.31-.;4GLT_B:PRO.32-.;4GLT_B:TYR.33-.;4GLT_B:ALA.34-.;4GLT_B:LYS.36-.;4GLT_B:VAL.37-.;4GLT_B:VAL.53-.;4GLT_B:LEU.55-.;4GLT_B:GLU.59-.;4GLT_B:VAL.62-.;4GLT_B:ASN.66-.;4GLT_B:LEU.68-.;4GLT_B:GLY.69-.;4GLT_B:LYS.70-.;4GLT_B:ILE.71-.;4GLT_B:PRO.72-.;4GLT_B:VAL.73-.;4GLT_B:LEU.82-.;4GLT_B:TYR.83-.;4GLT_B:ASP.84-.;4GLT_B:SER.85-.;4GLT_B:ARG.86-.;4GLT_B:VAL.87-.;4GLT_B:ILE.88-.;4GLT_B:GLU.116-.;4GLT_B:ASP.120-.;4GLT_B:THR.123-.;4GLT_B:ASP.124-.;4GLT_B:VAL.127-.;4GLT_B:MET.131-.;4GLT_B:TYR.187-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 58.14;54.47;43.52;50.86;53.03;70.04;58.35;52.27;62.0;54.44;65.77;58.2;53.48;59.17;69.92;69.85;64.92;75.91;59.49;62.93 58.13999938964844;54.470001220703125;43.52000045776367;50.86000061035156;53.029998779296875;70.04000091552734;58.349998474121094;52.27000045776367;62.0;54.44000244140625;65.7699966430664;58.20000076293945;53.480003356933594;59.16999816894531;69.91999816894531;69.85000610351562;64.91999816894531;75.91000366210938;59.4900016784668;62.93000030517578 50.329999923706055;50.385000228881836;50.51499938964844;50.385000228881836;49.71999740600586;52.94000244140625;52.0;52.94000244140625;53.880001068115234;52.98500061035156;53.81999969482422;54.44000244140625;54.44000244140625;54.099998474121094;54.15999794006348;55.689998626708984;58.20000076293945;57.85000038146973;58.20000076293945;58.79999923706055 False 20.0 20.0 0.0 0.3357033729553222 1.4239087104797363 2.2 0.2825 0.209 20.25 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 4.75 6667.0 2.433133396112782 69.18967393690947 65.35000610351562 2.2 2.2 1.200 4GLT True 0.0734999999999999 False False 4GLT_GSH_F 4glt 2012-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4glt__1__1.A_1.B__1.F 4glt 1 artifact 25 13 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.F B 2 4glt__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -20.228100000000005;-5.6989;-4.99875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_84_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_84_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_84_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_33_type:hydrophobic_contacts;1.B_120_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_147_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_151_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.A;1.B A;B 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.J B 3 1.B_120_98;1.B_70_48;1.B_84_62;1.B_33_11;1.B_71_49;1.B_85_63;1.A_147_130;1.A_151_134 1.A_86_69;1.A_147_130;1.A_148_131;1.A_151_134;1.B_28_6;1.B_30_8;1.B_31_9;1.B_32_10;1.B_33_11;1.B_34_12;1.B_36_14;1.B_55_33;1.B_59_37;1.B_68_46;1.B_69_47;1.B_70_48;1.B_71_49;1.B_72_50;1.B_84_62;1.B_85_63;1.B_86_64;1.B_88_66;1.B_120_98;1.B_124_102;1.B_127_105 15.0 0.68 18.0 1.09 23.0 ['O12,C1,CA1', 'CA2,CB2,SG2'] ['639', '34'] ['113.38', '114.19'] ['3.41', '1.12'] ['0.01', '0.23'] ['2.13', '-2.55'] ['120.65', '111.33'] ['HG12'] ['2.44'] ['0.53'] ['121'] Fail GSH -567719 434 4GLT__G__GSH 0.878 0.141 67.32 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.167;0.094;0.104;0.093;0.116;0.174;0.102;0.144;0.109;0.201;0.202;0.109;0.136;0.161;0.166;0.156;0.153;0.174;0.104;0.195;0.182;0.178;0.167;0.153;0.15;0.172;0.108;0.109;0.118;0.11;0.144;0.146;0.158;0.12;0.191;0.112;0.095;0.248;0.129;0.13;0.133 -0.041;-0.674;-0.527;-0.691;-0.249;0.801;-0.507;-0.441;-0.579;1.15;1.033;-0.579;0.098;0.282;0.37;0.438;-0.32;0.535;-0.453;1.038;0.665;0.879;0.316;0.301;0.192;0.498;-0.821;-0.549;-0.281;-0.534;0.079;0.194;0.488;-0.612;1.077;-0.273;-0.758;0.948;-0.408;-0.628;-0.425 0.892;0.952;0.938;0.958;0.964;0.952;0.985;0.966;0.977;0.967;0.924;0.972;0.975;0.93;0.97;0.964;0.962;0.972;0.967;0.939;0.976;0.966;0.932;0.975;0.986;0.981;0.962;0.959;0.983;0.957;0.988;0.97;0.953;0.959;0.98;0.96;0.946;0.877;0.943;0.962;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 101.0;100.76;102.39;110.28;105.84;108.93;114.22;126.32;112.31;57.21;65.62;66.71;69.37;68.43;66.26;74.33;81.4;68.32;63.03;80.54;69.14;70.3;59.21;55.07;59.13;53.01;56.93;59.07;58.37;55.53;58.86;53.35;44.15;50.59;47.01;48.45;49.54;64.93;62.65;57.36;58.55;52.36;57.35;63.51;56.07;57.68;57.08;59.25;56.48;53.34;50.56;45.63;65.14;60.07;63.29;51.88;44.29;45.45;45.49;53.92;53.01;52.27;59.82;58.56;57.08;54.03;51.42;53.99;73.06;74.13;73.71;86.42;66.94;69.19;76.12;83.82;90.23;85.07;84.25;83.65;90.62;71.22;73.19;65.46;64.46;73.0;58.45;57.0;60.64;64.18;65.04;67.14;65.22;76.15;67.67;61.51;57.68;72.91;63.46;55.45;54.15;50.78;50.61;60.4;67.68;58.65;58.91;55.37;54.05;46.39;44.47;53.89;60.09;58.58;62.4;52.77;55.22;48.13;55.47;59.52;71.53;71.09;64.17;73.16;51.32;49.33;54.35;59.23;58.77;75.48;71.23;70.14;51.04;60.24;52.06;52.92;55.58;48.62;49.7;56.03;69.76;69.92;72.29;62.08;59.08;60.32;68.81;58.27;55.42;60.23;57.65;61.27;76.78;68.82;54.25;59.82;71.13;48.96;49.46;51.42;65.07;48.19;62.46;64.54;68.63;65.02;65.16;49.72;48.08;41.93;55.52;54.87;61.59;47.58;52.59;48.43;53.02;45.17;52.5;47.11;49.66;49.62;65.68;53.7;53.77;42.4;46.96;58.46;55.88;52.04;54.88;72.72;50.99;63.6;40.47;37.77;46.63;54.93;44.2;42.91;48.85;58.4;55.62;60.44;46.45;51.61;49.04;50.73;50.84;82.07;47.96;55.28;48.66;61.22;52.04;60.38;54.3;65.92;60.0;57.15;45.21;47.7;50.35;45.66;54.58;56.41;63.51;53.88;56.19;65.44;69.98;53.41;45.81;49.74;66.39;58.68;61.96;74.95;66.83;66.03;85.83;104.28;53.35;57.0;55.99;65.26;51.31;55.07;61.1;57.31;53.37;52.89;61.03;63.12;37.75;40.08;51.42;45.88;42.17;55.14;46.68;70.1;64.8;74.02;62.74;49.21;49.15;46.27;43.46;43.69;57.17;56.76;49.78;53.05;48.91;42.29;54.73;41.76;41.49;62.68;51.54;49.45;68.9;75.06;78.22;71.37;77.38;80.73;103.09;77.6;108.65;62.8;58.03;59.35;70.58;48.35;67.71;60.32;81.31;63.14;52.63;46.51;64.52;54.76;53.9;53.36;56.3;54.15;72.77;67.1;71.66;70.36;56.16;65.57;71.21;62.26;57.73;85.81;53.98;86.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;8;7;8;13;6;10;8;8;9;8;6;9;9;5;10;9;8;8;9;13;9;7;8;9;10;9;8;9;8;9;13;12;6;5;9;10;10;10;12 9;6;7;6;7;12;5;9;7;7;8;7;5;8;8;4;9;8;7;7;8;12;8;6;7;8;9;8;7;8;7;8;12;11;5;4;8;9;9;9;11 9;6;7;6;7;12;5;9;7;7;8;7;5;8;8;4;9;8;7;7;8;12;8;6;7;8;9;8;7;8;7;8;12;11;5;4;8;9;9;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GLT_A:GLU.137-.;4GLT_C:SER.28-.;4GLT_C:THR.30-.;4GLT_C:SER.31-.;4GLT_C:PRO.32-.;4GLT_C:TYR.33-.;4GLT_C:ALA.34-.;4GLT_C:LYS.36-.;4GLT_C:VAL.37-.;4GLT_C:VAL.53-.;4GLT_C:LEU.55-.;4GLT_C:VAL.62-.;4GLT_C:ALA.63-.;4GLT_C:ASN.66-.;4GLT_C:LEU.68-.;4GLT_C:GLY.69-.;4GLT_C:LYS.70-.;4GLT_C:ILE.71-.;4GLT_C:PRO.72-.;4GLT_C:VAL.73-.;4GLT_C:LEU.82-.;4GLT_C:TYR.83-.;4GLT_C:ASP.84-.;4GLT_C:SER.85-.;4GLT_C:VAL.87-.;4GLT_C:ILE.88-.;4GLT_C:GLU.116-.;4GLT_C:ASP.120-.;4GLT_C:THR.123-.;4GLT_C:ASP.124-.;4GLT_C:VAL.127-.;4GLT_C:MET.131-.;4GLT_C:TYR.187-.;4GLT_D:ARG.86-.;4GLT_D:ALA.117-.;4GLT_D:GLY.121-.;4GLT_D:ASP.124-.;4GLT_D:LYS.147-.;4GLT_D:GLN.148-.;4GLT_D:LYS.151-.;4GLT_D:ARG.154-. 0.0 0.0 1.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 73.29;72.13;56.04;45.76;52.25;64.39;53.05;60.68;75.04;74.23;51.25;74.39;62.61;66.47;75.8;64.52;70.86;88.77;85.59;79.21 73.28999328613281;72.12999725341797;56.040000915527344;45.76000213623047;52.25;64.38999938964844;53.04999923706055;60.68000030517578;75.04000091552734;74.22999572753906;51.25;74.38999938964844;62.6099967956543;66.47000122070312;75.80000305175781;64.5199966430664;70.86000061035156;88.7699966430664;85.58999633789062;79.20999908447266 54.529998779296875;55.220001220703125;54.795000076293945;55.25000190734863;54.720001220703125;55.58000183105469;57.21500015258789;58.369998931884766;58.56500053405762;58.56500053405762;59.209999084472656;59.52000045776367;59.80500030517578;59.16999816894531;59.099998474121094;62.6099967956543;70.13999938964844;63.654998779296875;64.18000030517578;64.5199966430664 False 20.0 20.0 0.0 0.341717004776001 1.4239087104797363 2.2 0.2825 0.209 20.25 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 4.75 6667.0 2.433133396112782 69.18967393690947 65.35000610351562 2.2 2.2 1.200 4GLT True 0.0734999999999999 False False 4GLT_GSH_G 4glt 2012-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4glt__2__1.C_1.D__1.G 4glt 2 artifact 24 12 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.G C 2 4glt__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -20.925349999999998;0.60605;31.956849999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 12 1.C_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.C_70_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.C_70_type:hydrophobic_contacts;1.C_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_84_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_33_type:hydrophobic_contacts;1.C_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_147_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_151_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.K;1.L C;D 3;3 1.C_84_62;1.C_85_63;1.C_36_14;1.C_71_49;1.C_70_48;1.C_33_11;1.D_151_134;1.D_147_130 1.C_28_6;1.C_30_8;1.C_31_9;1.C_32_10;1.C_33_11;1.C_36_14;1.C_55_33;1.C_68_46;1.C_69_47;1.C_70_48;1.C_71_49;1.C_72_50;1.C_84_62;1.C_85_63;1.C_86_64;1.C_120_98;1.C_124_102;1.C_127_105;1.C_131_109;1.D_86_69;1.D_124_107;1.D_147_130;1.D_148_131;1.D_151_134 15.0 0.73 18.0 1.01 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '116', '1178', '1624', '285', '285'] ['51.51', '52.47', '76.59', '21.49', '23.32', '107.24', '107.60'] ['11.95', '9.03', '38.34', '8.15', '6.76', '39.61', '40.51'] ['25.13', '18.05', '6.66', '0.68', '0.90', '6.89', '6.14'] ['0.00', '0.00', '2.59', '1.87', '1.23', '1.05', '1.40'] ['-121.98', '113.61', '158.56', '152.50', '-28.91', '-136.93', '42.73'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.18', '0.49'] ['-2.26', '-2.32'] ['108.56', '111.58'] Fail GSH -567720 435 4GLT__H__GSH 0.911 0.221 62.67 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.145;0.125;0.11;0.375;0.13;0.178;0.178;0.116;0.121;0.103;0.109;0.164;0.107;0.169;0.145;0.172;0.521;0.224;0.26;0.103;0.115;0.198;0.172;0.237;0.151;0.177;0.136;0.137;0.131;0.141;0.12;0.231;0.153;0.174;0.098;0.131;0.095;0.185;0.182;0.142 0.258;-0.063;-0.534;2.644;-0.393;0.013;0.221;-0.311;-0.228;-0.526;-0.368;0.605;-0.418;-0.107;0.098;0.605;6.908;1.664;2.259;-0.613;-0.569;1.116;-0.067;1.711;0.348;0.699;-0.182;0.078;-0.221;0.102;-0.612;1.714;0.144;0.052;-0.713;-0.053;-0.758;0.85;0.86;0.176 0.964;0.958;0.957;0.93;0.965;0.946;0.909;0.976;0.968;0.955;0.983;0.961;0.963;0.97;0.986;0.968;0.823;0.8;0.951;0.935;0.963;0.932;0.941;0.965;0.958;0.962;0.97;0.952;0.878;0.969;0.959;0.972;0.981;0.942;0.979;0.983;0.946;0.981;0.956;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.66;48.57;52.58;44.5;42.35;51.98;56.22;50.85;61.53;57.15;45.21;47.7;50.35;45.66;54.58;56.41;63.51;68.57;74.06;74.27;73.24;69.57;79.05;74.97;85.67;83.29;73.07;65.94;66.36;61.09;61.26;73.41;68.35;61.18;58.58;56.55;58.49;79.4;58.02;56.61;48.01;65.89;45.41;47.12;72.38;73.21;64.57;80.99;76.8;75.67;63.33;68.31;63.27;49.87;64.52;53.05;56.8;62.21;62.67;56.05;68.08;58.43;74.56;70.11;53.62;68.74;68.86;69.14;56.26;54.86;58.17;44.19;50.33;55.72;50.69;52.61;53.8;55.15;36.84;45.17;45.81;45.4;54.09;54.99;51.02;40.25;50.26;59.63;54.12;47.86;57.44;53.35;50.42;47.13;51.81;52.53;47.08;44.3;46.28;53.64;39.3;48.02;55.93;37.98;51.13;49.69;48.69;43.35;40.13;51.59;49.88;39.75;49.58;45.55;71.19;71.57;72.23;85.62;68.89;75.76;67.61;123.21;124.87;125.52;136.94;92.62;90.35;70.03;68.61;108.08;124.47;137.14;156.15;115.92;69.48;76.42;84.6;72.82;61.0;64.77;71.79;52.78;54.02;63.45;62.11;45.38;50.94;55.11;41.67;58.43;62.84;66.29;58.4;61.17;60.16;44.16;46.31;57.68;55.38;59.11;66.24;57.39;50.75;61.17;53.08;45.61;60.03;54.09;61.25;65.12;48.68;45.36;48.9;43.37;71.74;60.84;56.82;74.06;48.15;47.74;53.98;49.15;48.3;47.38;46.06;49.84;58.39;62.21;50.02;45.23;54.73;64.09;42.69;52.98;54.19;43.46;56.1;50.21;53.37;40.39;52.24;48.38;64.65;51.75;44.17;44.55;45.73;44.92;38.97;43.83;44.03;46.55;66.66;63.72;51.94;43.17;77.28;54.68;60.78;60.71;42.73;40.04;44.16;51.6;41.99;46.69;37.75;40.08;51.42;45.88;42.17;55.14;46.68;70.1;64.8;74.02;62.74;35.75;44.17;55.17;56.54;37.23;45.32;37.04;58.56;42.96;48.79;48.64;44.18;43.68;42.71;56.48;45.05;54.23;59.47;53.67;35.77;44.95;41.6;54.55;51.59;45.23;54.54;50.24;48.68;49.12;69.41;55.12;58.23;50.8;44.37;44.88;55.49;46.38;49.87;50.1;48.91;42.29;54.73;41.76;41.49;62.68;51.54;49.45;48.39;57.69;63.47;68.54;48.55;51.22;52.6;67.06;61.45;65.45;66.76;66.23;66.01;86.64;80.42;46.97;55.23;58.81;61.24;54.62;64.43;52.64;73.05;53.89;60.8;63.3;66.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;5;9;10;10;10;12;7;8;7;8;13;6;10;8;8;9;6;8;9;9;5;10;9;8;8;9;13;9;7;12;8;9;10;9;8;9;8;9;13 5;4;8;9;9;9;11;6;7;6;7;12;5;9;7;7;8;5;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;7;8;12 5;4;8;9;9;9;11;6;7;6;7;12;5;9;7;7;8;5;7;8;8;4;9;8;7;7;8;12;8;6;11;7;8;9;8;7;8;7;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GLT_C:ALA.117-.;4GLT_C:GLY.121-.;4GLT_C:ASP.124-.;4GLT_C:LYS.147-.;4GLT_C:GLN.148-.;4GLT_C:LYS.151-.;4GLT_C:ARG.154-.;4GLT_D:SER.28-.;4GLT_D:THR.30-.;4GLT_D:SER.31-.;4GLT_D:PRO.32-.;4GLT_D:TYR.33-.;4GLT_D:ALA.34-.;4GLT_D:LYS.36-.;4GLT_D:VAL.37-.;4GLT_D:VAL.53-.;4GLT_D:LEU.55-.;4GLT_D:ALA.56-.;4GLT_D:VAL.62-.;4GLT_D:ASN.66-.;4GLT_D:LEU.68-.;4GLT_D:GLY.69-.;4GLT_D:LYS.70-.;4GLT_D:ILE.71-.;4GLT_D:PRO.72-.;4GLT_D:VAL.73-.;4GLT_D:LEU.82-.;4GLT_D:TYR.83-.;4GLT_D:ASP.84-.;4GLT_D:SER.85-.;4GLT_D:ARG.86-.;4GLT_D:VAL.87-.;4GLT_D:ILE.88-.;4GLT_D:GLU.116-.;4GLT_D:ASP.120-.;4GLT_D:THR.123-.;4GLT_D:ASP.124-.;4GLT_D:VAL.127-.;4GLT_D:MET.131-.;4GLT_D:TYR.187-. 0.0 0.0 1.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 45.54;59.21;50.14;51.34;43.92;56.62;45.89;73.73;62.47;68.14;60.97;64.83;59.25;62.4;66.77;69.16;61.45;104.9;64.78;81.98 45.540000915527344;59.209999084472656;50.13999938964844;51.34000015258789;43.92000198364258;56.619998931884766;45.88999938964844;73.72999572753906;62.470001220703125;68.13999938964844;60.970001220703125;64.83000183105469;59.25;62.400001525878906;66.7699966430664;69.15999603271484;61.45000076293945;104.9000015258789;64.77999877929688;81.9800033569336 51.94000244140625;51.599998474121094;51.720001220703125;51.599998474121094;51.48000144958496;51.720001220703125;53.79999923706055;54.09000015258789;54.09000015258789;54.03500175476074;55.720001220703125;58.400001525878906;60.029998779296875;56.15500068664551;56.04999923706055;60.43499946594238;64.77999877929688;63.36000061035156;62.84000015258789;63.939998626708984 False 20.0 20.0 0.0 0.3397767543792724 1.4239087104797363 2.2 0.2825 0.209 20.25 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.89 4.75 6667.0 2.433133396112782 69.18967393690947 65.35000610351562 2.2 2.2 1.200 4GLT True 0.0734999999999999 False False 4GLT_GSH_H 4glt 2012-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4glt__2__1.C_1.D__1.H 4glt 2 artifact 25 11 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.H D 2 4glt__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -26.185250000000003;12.998949999999999;41.424850000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 11 1.D_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.D_70_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.D_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_84_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_33_type:hydrophobic_contacts;1.C_151_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_151_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_147_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.C;1.D C;D 1;1 225;225 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q1GZF4 1.L D 3 1.C_147_125;1.C_151_129;1.D_70_53;1.D_84_67;1.D_33_16;1.D_71_54;1.D_85_68 1.C_86_64;1.C_124_102;1.C_147_125;1.C_148_126;1.C_151_129;1.D_28_11;1.D_30_13;1.D_31_14;1.D_32_15;1.D_33_16;1.D_34_17;1.D_36_19;1.D_55_38;1.D_68_51;1.D_69_52;1.D_70_53;1.D_71_54;1.D_72_55;1.D_84_67;1.D_85_68;1.D_86_69;1.D_120_103;1.D_124_107;1.D_127_110;1.D_131_114 15.0 0.76 18.0 0.83 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['43.27', '45.09', '49.26', '49.16'] ['6.16', '5.26', '35.19', '34.59'] ['3.96', '8.61', '3.99', '5.34'] ['0.08', '0.06', '3.16', '2.11'] ['130.53', '-50.88', '43.70', '-136.67'] ['C1'] ['2.48'] ['0.43'] ['221'] Fail GSH -568935 97 6Y1E__E__GSH 0.933 0.069 18.59 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.062;0.062;0.073;0.07;0.066;0.054;0.064;0.07;0.055;0.076;0.075;0.077;0.071;0.046;0.037;0.071;0.046;0.062;0.073;0.049;0.059;0.064;0.062;0.058;0.094;0.071;0.056;0.071;0.062;0.062;0.082;0.061;0.076;0.076;0.092;0.063;0.098 -0.721;-0.572;-0.263;-0.48;-0.708;-0.581;-0.742;-0.123;-1.021;-0.07;-0.525;-0.724;-0.091;-1.065;-0.941;-0.595;-1.292;-0.534;-0.791;-0.972;-0.806;-0.482;-0.582;-0.612;0.177;-0.726;-0.881;-0.551;-0.572;-0.582;0.011;-0.642;-0.116;-0.649;-0.095;-0.78;-0.372 0.95;0.956;0.96;0.966;0.953;0.959;0.958;0.93;0.98;0.944;0.905;0.935;0.95;0.974;0.991;0.945;0.977;0.958;0.945;0.966;0.97;0.979;0.958;0.976;0.938;0.946;0.964;0.95;0.948;0.958;0.89;0.956;0.972;0.955;0.934;0.972;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.46;15.26;16.89;15.12;14.09;15.84;19.78;14.8;12.86;16.77;17.27;12.65;13.63;13.23;16.43;14.19;15.08;14.85;16.83;15.84;17.29;15.86;15.73;17.55;14.28;18.39;16.53;18.32;16.53;18.35;15.44;16.11;12.58;16.43;17.46;23.84;21.16;13.95;12.63;15.03;13.56;14.06;17.17;16.18;19.73;19.29;21.9;27.16;15.95;13.86;10.36;14.02;13.33;14.7;17.58;13.61;13.93;15.51;16.97;16.93;16.0;12.5;15.61;15.44;13.98;13.98;14.9;15.77;20.08;11.04;10.46;13.04;13.99;13.83;16.83;16.5;14.51;17.99;18.3;17.01;18.26;17.0;17.42;16.08;15.02;16.28;14.51;14.07;13.72;16.53;15.35;18.88;23.0;24.16;26.9;23.7;18.75;22.87;28.33;18.47;18.34;15.21;20.3;15.53;17.89;13.62;16.44;21.92;20.76;19.08;13.85;14.42;16.56;14.5;18.19;13.54;15.28;14.6;16.78;11.53;11.86;14.53;13.41;15.11;16.77;13.4;13.32;13.71;15.79;13.51;16.05;13.97;12.32;13.84;13.2;13.68;16.18;19.67;17.89;19.07;11.61;10.67;13.25;14.57;13.64;13.44;14.82;14.48;15.4;12.98;12.25;12.96;13.7;9.92;11.45;13.23;11.9;13.47;14.44;13.76;18.73;18.97;25.33;23.99;11.53;11.11;11.77;14.51;11.81;10.24;15.43;13.68;14.1;13.62;15.15;18.99;11.14;12.42;11.24;11.83;13.91;11.96;12.8;13.27;14.92;12.28;12.34;12.19;13.03;15.8;17.46;12.12;14.04;14.41;13.3;12.99;13.36;15.58;19.17;10.49;11.53;10.76;13.03;14.15;13.51;14.76;10.53;12.04;11.7;11.55;13.27;14.27;13.66;19.56;15.9;14.75;15.22;13.63;14.22;15.99;16.15;18.54;16.86;15.73;14.17;14.95;12.81;14.17;16.54;16.64;13.98;16.07;14.71;15.49;16.93;16.59;15.75;20.11;20.81;16.96;21.36;19.08;16.17;20.16;25.92;25.85;20.22;22.0;19.96;20.97;24.71;19.64;19.17;28.47;18.82;19.01;20.72;21.0;17.9;18.67;17.84;17.28;24.23;26.47;26.87;28.6;10.88;11.92;10.84;12.91;11.58;20.36;18.49;17.31;9.04;10.62;10.51;10.94;13.44;15.25;13.8;12.42;10.22;15.01;16.49;17.03;18.0;10.55;13.05;14.44;11.53;12.13;18.41;17.92;19.5;10.03;11.36;13.5;12.04;12.63;16.47;16.75;16.37;14.26;17.8;17.25;18.11;19.2;20.6;24.29;30.38;35.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5;9;5;10;9;9;10 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;8;9 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6Y1E_A:VAL.7-.;6Y1E_A:TYR.8-.;6Y1E_A:PHE.9-.;6Y1E_A:VAL.11-.;6Y1E_A:ARG.12-.;6Y1E_A:GLY.13-.;6Y1E_A:ARG.14-.;6Y1E_A:CYS.15-.;6Y1E_A:LEU.18-.;6Y1E_A:TRP.39-.;6Y1E_A:GLN.40-.;6Y1E_A:LYS.45-.;6Y1E_A:CYS.48-.;6Y1E_A:TYR.50-.;6Y1E_A:GLY.51-.;6Y1E_A:GLN.52-.;6Y1E_A:LEU.53-.;6Y1E_A:PRO.54-.;6Y1E_A:LYS.55-.;6Y1E_A:TYR.64-.;6Y1E_A:GLN.65-.;6Y1E_A:SER.66-.;6Y1E_A:ASN.67-.;6Y1E_A:THR.68-.;6Y1E_A:ILE.69-.;6Y1E_A:GLU.98-.;6Y1E_A:ARG.101-.;6Y1E_A:ILE.105-.;6Y1E_A:TYR.109-.;6Y1E_A:ASN.205-.;6Y1E_A:GLY.206-.;6Y1E_B:ASP.95-.;6Y1E_B:GLY.96-.;6Y1E_B:GLU.98-.;6Y1E_B:ASP.99-.;6Y1E_B:LEU.100-.;6Y1E_B:LYS.103-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.22;13.21;14.85;14.63;12.15;16.6;17.63;19.26;20.14;16.15;17.23;16.42;18.58;17.75;30.86;20.4;19.28;25.23;22.45;22.73 16.220001220703125;13.210000038146973;14.850000381469727;14.630000114440918;12.15000057220459;16.600000381469727;17.630001068115234;19.260000228881836;20.14000129699707;16.149999618530273;17.23000144958496;16.420000076293945;18.579999923706055;17.75;30.85999870300293;20.399999618530273;19.280000686645508;25.23000144958496;22.44999885559082;22.73000144958496 14.760000228881836;14.599999904632568;14.699999809265137;14.850000381469727;14.190000534057617;15.900000095367432;14.850000381469727;16.049999237060547;16.829999923706055;16.0;16.280000686645508;16.280000686645508;15.944999694824219;16.425000190734863;16.71500015258789;16.530000686645508;16.780000686645508;16.530000686645508;16.530000686645508;17.1200008392334 False 20.0 20.0 0.0 0.2405109405517578 2.9942626953125 1.4 0.2511 0.2166 3.31 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.38 1.32 7649.0 1.1223595471532697 22.17180385335219 19.940000534057617 1.402 1.402 0.6 6Y1E True 0.0345 False True 6Y1E_GSH_E 6y1e 2020-02-12 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.402 6y1e__1__1.A__1.E 6y1e 1 artifact 19 15 1.A A 1 210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E A 2 6y1e__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.88085;7.020449999999999;6.347200000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 15 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.T A 6 1.A_67_65;1.A_45_43;1.A_66_64;1.A_52_50;1.A_53_51;1.A_39_37;1.A_65_63;1.A_14_12 1.A_8_6;1.A_9_7;1.A_13_11;1.A_14_12;1.A_39_37;1.A_45_43;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_98_96;1.A_105_103;1.A_109_107;1.B_95_92;1.B_99_96 15.0 1.86 18.0 1.47 23.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.45', '-2.09', '5.09'] ['1.43', '1.19', '1.44'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '34', '34'] ['113.38', '111.28', '114.19'] ['3.41', '1.43', '1.12'] ['0.13', '3.18', '0.66'] ['2.18', '-3.91', '-3.35'] ['120.82', '105.71', '110.43'] Pass GSH -568938 100 6Y1E__H__GSH 0.93 0.086 21.51 1.0 20.0 1.0 B 301.0 H 2.0 . True 0.056;0.064;0.071;0.097;0.074;0.086;0.109;0.071;0.076;0.059;0.075;0.052;0.063;0.091;0.075;0.071;0.206;0.1;0.097;0.043;0.064;0.069;0.06;0.108;0.071;0.063;0.136;0.048;0.059;0.056;0.07;0.076;0.074;0.071;0.08;0.066;0.129 -0.73;-0.37;-0.726;-0.007;-0.449;-0.573;0.691;-0.295;-0.168;-0.811;-0.552;-0.624;-0.76;0.539;-0.419;-0.244;1.769;-0.338;0.729;-1.157;-0.37;-0.63;-0.87;0.481;-0.824;-0.542;0.543;-0.803;-0.64;-0.66;-0.582;-0.649;-0.569;-0.551;-0.018;-0.506;1.004 0.966;0.977;0.946;0.903;0.942;0.954;0.838;0.925;0.915;0.975;0.934;0.972;0.96;0.959;0.961;0.919;0.703;0.852;0.896;0.977;0.959;0.93;0.973;0.877;0.962;0.965;0.843;0.969;0.97;0.967;0.965;0.955;0.948;0.939;0.875;0.943;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.46;10.68;8.52;14.16;11.73;13.41;13.85;15.28;12.02;11.95;11.61;13.86;15.9;14.75;15.22;13.63;14.22;15.99;16.15;18.54;16.86;12.07;14.43;15.07;14.94;14.59;22.46;19.79;19.9;13.46;14.59;12.8;14.23;13.3;18.66;17.02;17.51;15.95;16.87;17.92;15.18;19.5;18.09;24.97;29.92;38.5;17.81;19.21;22.05;17.94;30.0;30.0;30.0;20.75;20.23;18.82;21.9;16.42;14.89;18.51;16.34;14.08;18.99;14.37;20.83;18.09;19.88;19.68;19.85;19.44;24.34;22.88;23.34;27.05;21.24;23.75;20.79;20.72;15.44;16.62;22.18;22.62;25.99;15.83;11.83;15.0;15.92;13.63;14.21;16.25;18.76;21.42;21.58;23.29;15.57;13.39;12.87;12.92;15.61;12.76;13.0;15.56;17.43;18.3;19.87;16.1;17.66;16.16;21.44;12.57;11.63;13.73;15.21;12.77;22.63;11.44;11.91;14.39;15.91;13.9;18.12;15.44;20.41;33.57;33.63;32.89;36.32;28.68;24.27;23.47;23.62;21.95;22.09;23.27;18.32;24.1;18.37;37.06;40.19;44.77;42.69;44.38;49.52;53.32;60.1;47.26;24.49;25.89;31.23;25.46;25.53;30.89;26.11;25.83;23.59;23.0;19.83;18.32;23.39;21.6;28.01;17.05;15.53;20.66;19.65;14.88;14.14;16.68;16.04;16.52;15.32;12.21;16.01;18.95;22.27;21.53;23.23;15.74;20.15;13.72;16.2;19.41;20.49;21.25;22.42;26.39;15.85;13.31;13.95;18.6;15.48;16.66;17.55;15.58;16.68;15.21;14.4;16.41;30.0;30.0;30.0;16.63;17.0;16.05;19.26;20.0;21.36;25.52;27.33;31.75;14.76;15.94;15.8;17.26;14.53;15.03;17.7;15.03;17.12;17.49;22.17;24.59;13.55;11.73;11.47;12.21;30.0;30.0;30.0;30.0;30.0;11.79;13.77;10.57;12.37;14.62;14.09;11.79;12.8;13.48;14.59;14.66;12.97;14.47;13.64;12.63;13.24;11.29;11.64;12.99;16.04;15.7;11.7;13.38;10.61;11.93;11.77;14.54;16.99;15.01;13.44;15.25;13.8;12.42;10.22;15.01;16.49;17.03;18.0;13.33;13.53;16.04;14.19;13.61;16.44;13.77;12.87;16.06;15.56;16.92;16.57;17.4;17.95;20.45;20.79;15.94;21.03;17.31;23.83;23.6;29.64;36.4;20.78;24.72;25.14;28.52;22.65;24.17;30.06;25.2;15.68;18.26;20.79;21.97;19.94;19.58;20.36;17.94;23.69;26.65;25.35;35.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 9;5;10;9;9;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5 8;4;9;8;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4 8;4;9;8;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6Y1E_A:ASP.95-.;6Y1E_A:GLY.96-.;6Y1E_A:GLU.98-.;6Y1E_A:ASP.99-.;6Y1E_A:LEU.100-.;6Y1E_A:LYS.103-.;6Y1E_B:VAL.7-.;6Y1E_B:TYR.8-.;6Y1E_B:PHE.9-.;6Y1E_B:VAL.11-.;6Y1E_B:ARG.12-.;6Y1E_B:GLY.13-.;6Y1E_B:ARG.14-.;6Y1E_B:CYS.15-.;6Y1E_B:LEU.18-.;6Y1E_B:TRP.39-.;6Y1E_B:GLN.40-.;6Y1E_B:LYS.45-.;6Y1E_B:CYS.48-.;6Y1E_B:TYR.50-.;6Y1E_B:GLY.51-.;6Y1E_B:GLN.52-.;6Y1E_B:LEU.53-.;6Y1E_B:PRO.54-.;6Y1E_B:LYS.55-.;6Y1E_B:TYR.64-.;6Y1E_B:GLN.65-.;6Y1E_B:SER.66-.;6Y1E_B:ASN.67-.;6Y1E_B:THR.68-.;6Y1E_B:ILE.69-.;6Y1E_B:GLU.98-.;6Y1E_B:ARG.101-.;6Y1E_B:ILE.105-.;6Y1E_B:TYR.109-.;6Y1E_B:ASN.205-.;6Y1E_B:GLY.206-. 0.0 0.0 1.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 18.36;15.16;15.37;14.45;14.21;19.11;20.69;23.99;19.88;18.72;21.14;19.93;19.76;21.76;28.65;24.01;20.85;32.04;31.83;30.32 18.35999870300293;15.160000801086426;15.369999885559082;14.449999809265137;14.210000038146973;19.110000610351562;20.690000534057617;23.989999771118164;19.8799991607666;18.720001220703125;21.14000129699707;19.93000030517578;19.760000228881836;21.760000228881836;28.649999618530273;24.010000228881836;20.849998474121094;32.040000915527344;31.829999923706055;30.31999969482422 16.744999885559082;17.28499984741211;16.454999923706055;16.3799991607666;16.43000030517578;18.959999084472656;18.720001220703125;19.790000915527344;20.690000534057617;19.760000228881836;20.489999771118164;20.839999198913574;20.675000190734863;19.8799991607666;19.90499973297119;21.390000343322754;22.420000076293945;22.09000015258789;23.270000457763672;21.645000457763672 False 20.0 20.0 0.0 0.286592960357666 2.9942626953125 1.4 0.2511 0.2166 3.31 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.38 1.32 7649.0 1.1223595471532697 22.17180385335219 19.940000534057617 1.402 1.402 0.6 6Y1E True 0.0345 False True 6Y1E_GSH_H 6y1e 2020-02-12 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.402 6y1e__1__1.A_1.B__1.H 6y1e 1 artifact 20 16 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H B 2 6y1e__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 8.065949999999997;6.490399999999999;-0.5703499999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 16 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_99_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.U B 6 1.B_45_42;1.B_67_64;1.B_52_49;1.B_14_11;1.B_65_62;1.B_53_50;1.B_98_95;1.B_66_63;1.A_99_97 1.A_95_93;1.A_99_97;1.B_8_5;1.B_9_6;1.B_13_10;1.B_14_11;1.B_39_36;1.B_40_37;1.B_45_42;1.B_50_47;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_64_61;1.B_65_62;1.B_66_63;1.B_67_64;1.B_98_95;1.B_109_106 15.0 2.0 18.0 1.37 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.22'] ['49.62'] ['0.19'] ['4.73'] ['-24.83'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['-2.28', '5.10', '5.24'] ['1.18', '1.44', '1.45'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '34', '303'] ['111.28', '114.19', '112.74'] ['1.43', '1.12', '3.47'] ['1.21', '1.47', '0.09'] ['-2.52', '-4.07', '2.27'] ['107.69', '109.62', '120.64'] Pass GSH -568940 102 6Y1E__O__GSH 0.954 0.067 19.79 1.0 20.0 1.0 D 301.0 O 2.0 . True 0.076;0.067;0.07;0.087;0.068;0.044;0.06;0.052;0.08;0.071;0.072;0.12;0.074;0.068;0.059;0.055;0.07;0.056;0.085;0.067;0.062;0.066;0.075;0.058;0.071;0.105;0.048;0.075;0.086;0.059 -0.3;-0.418;-0.359;0.03;-0.673;-0.793;-0.811;-0.691;-0.268;-0.244;-0.578;-0.003;0.003;-0.388;-0.476;-0.876;-0.569;-0.667;-0.59;-0.418;-0.753;-0.442;-0.333;-0.612;-0.551;-0.2;-1.019;-0.424;0.166;-0.476 0.937;0.935;0.944;0.953;0.954;0.984;0.966;0.979;0.947;0.931;0.9;0.879;0.952;0.947;0.963;0.961;0.959;0.964;0.932;0.949;0.964;0.975;0.961;0.971;0.962;0.915;0.972;0.933;0.909;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.75;17.96;19.92;16.86;20.28;20.54;22.18;18.15;17.48;18.5;19.16;15.29;18.9;17.35;17.27;15.38;21.42;19.27;17.03;16.27;18.1;15.83;17.11;23.28;19.23;21.22;16.79;24.96;21.54;22.9;15.09;17.71;12.09;16.36;23.78;21.33;21.54;15.88;16.39;14.62;13.89;16.98;13.92;13.1;21.56;23.29;20.51;22.32;15.11;13.83;12.72;13.33;15.5;14.4;17.46;15.59;16.39;16.64;16.02;16.54;14.74;16.02;18.53;13.67;11.73;12.24;13.19;16.41;17.85;11.33;10.62;12.39;13.99;15.68;13.93;13.07;15.52;23.07;28.6;31.14;31.01;22.23;22.51;22.44;18.04;27.82;18.39;20.36;19.28;20.64;22.24;32.95;30.06;31.45;39.68;38.07;38.33;46.27;51.46;44.74;23.74;20.38;24.78;21.52;21.64;23.96;24.82;28.9;25.12;22.69;18.0;20.39;21.42;16.5;21.71;14.59;16.03;18.77;20.38;14.77;11.82;13.73;14.83;16.36;14.51;16.76;15.09;18.32;20.11;18.68;19.26;18.08;16.86;13.66;13.97;18.3;19.02;18.02;18.27;23.21;17.41;12.9;15.03;16.91;15.65;20.14;17.16;13.72;17.18;15.62;16.59;17.05;14.79;14.84;16.55;19.15;17.7;18.39;17.14;16.94;19.43;24.71;27.46;31.02;13.03;13.87;13.48;15.79;12.15;14.05;16.68;16.04;16.21;17.31;21.76;22.39;12.71;13.99;15.01;12.33;13.42;11.91;15.86;14.78;16.19;12.9;13.11;11.62;13.82;14.28;13.71;11.86;15.07;13.91;13.22;12.48;14.55;14.68;16.62;11.63;10.78;14.24;13.53;11.25;14.08;14.62;11.32;11.63;12.32;12.8;13.14;14.01;14.67;15.25;12.17;13.09;14.57;14.41;12.66;16.41;16.58;15.89;18.22;14.85;13.76;16.51;13.45;12.72;13.52;11.56;12.01;12.02;12.52;15.53;16.8;18.39;21.17;17.55;16.86;17.39;21.14;19.93;20.19;25.39;26.94;29.8;27.07;26.75;26.99;27.66;27.42;24.34;32.85;28.85;22.62;27.77;26.81;37.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;5 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;4 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6Y1E_D:VAL.7-.;6Y1E_D:TYR.8-.;6Y1E_D:PHE.9-.;6Y1E_D:VAL.11-.;6Y1E_D:ARG.12-.;6Y1E_D:GLY.13-.;6Y1E_D:ARG.14-.;6Y1E_D:CYS.15-.;6Y1E_D:LEU.18-.;6Y1E_D:TRP.39-.;6Y1E_D:GLN.40-.;6Y1E_D:LYS.45-.;6Y1E_D:CYS.48-.;6Y1E_D:TYR.50-.;6Y1E_D:GLY.51-.;6Y1E_D:GLN.52-.;6Y1E_D:LEU.53-.;6Y1E_D:PRO.54-.;6Y1E_D:LYS.55-.;6Y1E_D:TYR.64-.;6Y1E_D:GLN.65-.;6Y1E_D:SER.66-.;6Y1E_D:ASN.67-.;6Y1E_D:THR.68-.;6Y1E_D:ILE.69-.;6Y1E_D:GLU.98-.;6Y1E_D:ARG.101-.;6Y1E_D:ILE.105-.;6Y1E_D:TYR.109-.;6Y1E_D:GLY.206-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 14.81;14.34;15.26;15.48;14.05;14.57;16.52;20.62;20.54;18.62;15.84;20.17;18.58;21.79;32.45;26.93;22.35;26.39;22.56;23.93 14.8100004196167;14.34000015258789;15.260000228881836;15.479999542236328;14.050000190734863;14.569999694824219;16.520000457763672;20.6200008392334;20.540000915527344;18.6200008392334;15.84000015258789;20.170000076293945;18.579999923706055;21.790000915527344;32.45000076293945;26.93000030517578;22.349998474121094;26.389999389648438;22.559999465942383;23.93000030517578 15.84000015258789;15.850000381469727;15.620000839233398;15.300000190734863;15.510000228881836;16.540000915527344;16.61500072479248;17.18000030517578;18.079999923706055;18.28499984741211;19.260000228881836;19.265000343322754;19.190000534057617;18.600000381469727;18.0600004196167;20.369998931884766;20.64000129699707;20.6200008392334;21.64000129699707;20.3799991607666 False 20.0 20.0 0.0 0.2861726284027099 2.9942626953125 1.4 0.2511 0.2166 3.31 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.38 1.32 7649.0 1.1223595471532697 22.17180385335219 19.940000534057617 1.402 1.402 0.6 6Y1E True 0.0345 False True 6Y1E_GSH_O 6y1e 2020-02-12 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.402 6y1e__2__1.D_2.C__1.O 6y1e 2 artifact 19 16 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.O D 2 6y1e__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 26.2168;-37.46465;37.99355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 16 1.D_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_67_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.D_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.W D 6 1.D_67_65;1.D_45_43;1.D_66_64;1.D_52_50;1.D_53_51;1.D_65_63;1.D_14_12;2.C_99_97 1.D_8_6;1.D_9_7;1.D_13_11;1.D_14_12;1.D_39_37;1.D_45_43;1.D_51_49;1.D_52_50;1.D_53_51;1.D_54_52;1.D_64_62;1.D_65_63;1.D_66_64;1.D_67_65;1.D_98_96;1.D_105_103;1.D_109_107;2.C_95_93;2.C_99_97 15.0 1.97 18.0 1.36 23.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.80', '-2.26', '5.37'] ['1.44', '1.18', '1.45'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '34', '303'] ['111.28', '114.19', '112.74'] ['1.43', '1.12', '3.47'] ['2.90', '0.35', '0.01'] ['-3.71', '-2.45', '2.53'] ['105.99', '111.44', '121.52'] Pass GSH -568943 105 6Y1E__L__GSH 0.922 0.071 19.23 1.0 20.0 1.0 C 301.0 L 2.0 . True 0.071;0.076;0.059;0.09;0.074;0.054;0.074;0.08;0.104;0.059;0.07;0.05;0.059;0.051;0.055;0.064;0.057;0.058;0.087;0.064;0.047;0.072;0.051;0.063;0.071;0.093;0.062;0.067;0.076;0.076 -0.45;-0.142;-0.708;0.12;-0.569;-0.581;-0.569;0.192;0.455;-0.662;-0.613;-1.176;-0.47;-0.911;-0.56;-0.718;-0.961;-0.623;-0.556;-0.511;-1.016;-0.321;-0.793;-0.493;-0.551;-0.385;-0.777;-0.677;-0.142;-0.116 0.944;0.938;0.962;0.961;0.956;0.98;0.96;0.873;0.947;0.959;0.943;0.971;0.97;0.977;0.962;0.951;0.961;0.952;0.962;0.954;0.978;0.969;0.973;0.973;0.96;0.907;0.96;0.946;0.931;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.13;14.95;12.85;12.94;13.96;17.42;17.75;17.2;14.3;16.71;17.64;13.92;16.88;14.06;18.51;15.13;21.17;16.16;18.51;16.91;12.85;17.69;16.63;17.51;18.01;21.7;21.69;24.85;19.2;22.2;13.94;17.14;15.08;16.36;19.39;23.13;22.11;12.9;14.95;15.97;14.8;13.47;13.15;12.78;19.71;18.83;18.95;24.5;13.78;14.5;11.76;16.58;15.3;15.04;14.24;13.29;17.81;18.95;19.13;16.93;15.42;13.58;20.67;12.0;13.32;12.61;12.8;16.21;26.5;14.09;12.72;13.97;15.0;14.86;17.47;21.9;16.08;16.72;18.61;19.3;18.68;15.47;15.63;17.37;14.87;17.41;16.76;16.44;15.92;18.15;17.17;17.98;21.14;20.72;22.0;22.73;19.99;21.08;18.69;25.76;16.37;15.1;21.1;15.64;15.16;16.97;17.17;25.31;24.66;14.48;10.46;14.45;17.14;15.02;18.56;13.41;13.47;13.87;14.65;12.12;12.36;14.05;12.53;14.37;13.27;13.83;13.27;14.11;13.15;17.32;16.59;13.93;13.44;11.4;14.98;14.27;13.45;20.16;19.29;20.58;11.79;10.76;14.07;16.1;13.66;14.53;14.96;16.25;12.61;16.17;12.51;14.3;15.07;13.57;11.96;14.84;11.7;13.83;16.18;15.3;17.32;20.89;27.52;24.6;14.63;15.64;13.12;15.94;12.25;9.8;14.56;14.72;14.38;14.75;14.02;18.46;14.4;13.55;11.05;12.43;12.69;11.18;11.92;14.66;17.3;11.38;13.97;11.01;12.87;13.12;12.49;12.35;11.53;12.94;12.65;13.41;11.15;14.61;18.13;10.99;11.97;12.85;13.23;13.96;14.56;15.35;10.09;13.69;13.08;12.09;11.94;12.39;14.42;13.58;12.62;17.93;16.04;13.8;10.81;15.72;19.12;18.01;19.55;15.14;14.32;17.28;15.78;14.36;20.13;14.4;13.92;13.58;14.61;17.22;18.37;19.38;22.22;22.41;24.05;17.64;20.87;19.63;24.96;22.67;29.79;30.12;25.75;27.4;29.55;25.28;24.02;21.28;27.9;24.29;21.14;22.62;24.06;36.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;. 8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;5 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;4 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6Y1E_C:VAL.7-.;6Y1E_C:TYR.8-.;6Y1E_C:PHE.9-.;6Y1E_C:VAL.11-.;6Y1E_C:ARG.12-.;6Y1E_C:GLY.13-.;6Y1E_C:ARG.14-.;6Y1E_C:CYS.15-.;6Y1E_C:LEU.18-.;6Y1E_C:TRP.39-.;6Y1E_C:GLN.40-.;6Y1E_C:LYS.45-.;6Y1E_C:CYS.48-.;6Y1E_C:TYR.50-.;6Y1E_C:GLY.51-.;6Y1E_C:GLN.52-.;6Y1E_C:LEU.53-.;6Y1E_C:PRO.54-.;6Y1E_C:LYS.55-.;6Y1E_C:TYR.64-.;6Y1E_C:GLN.65-.;6Y1E_C:SER.66-.;6Y1E_C:ASN.67-.;6Y1E_C:THR.68-.;6Y1E_C:ILE.69-.;6Y1E_C:GLU.98-.;6Y1E_C:ARG.101-.;6Y1E_C:ILE.105-.;6Y1E_C:TYR.109-.;6Y1E_C:GLY.206-. 0.0 0.0 1.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 17.82;11.93;16.74;13.15;15.24;15.83;18.79;21.47;20.52;19.17;18.69;16.52;18.88;24.84;32.24;20.08;21.5;20.6;20.36;20.29 17.81999969482422;11.929999351501465;16.740001678466797;13.15000057220459;15.239999771118164;15.829999923706055;18.790000915527344;21.469999313354492;20.520000457763672;19.170000076293945;18.690000534057617;16.520000457763672;18.8799991607666;24.84000015258789;32.2400016784668;20.079999923706055;21.5;20.600000381469727;20.35999870300293;20.290000915527344 14.660000801086426;15.039999961853027;14.635000705718994;14.545000076293945;14.84000015258789;15.929999351501465;15.289999961853027;16.170000076293945;17.725000381469727;16.760000228881836;17.809999465942383;17.170000076293945;16.665000915527344;18.510000228881836;18.260000228881836;17.460000038146973;17.760000228881836;17.710000038146973;18.68000030517578;17.40999984741211 False 20.0 20.0 0.0 0.251349925994873 2.9942626953125 1.4 0.2511 0.2166 3.31 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.38 1.32 7649.0 1.1223595471532697 22.17180385335219 19.940000534057617 1.402 1.402 0.6 6Y1E True 0.0345 False True 6Y1E_GSH_L 6y1e 2020-02-12 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.402 6y1e__2__2.C__2.L 6y1e 2 artifact 17 13 2.C C 1 210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 2.L C 2 6y1e__2__2.L 2 L GSH SMALLMOLECULE cofactor 11 4.432499999999999;-37.4464;44.9476 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 2.C_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.C_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.C_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.C_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;2.C D;C 1;1 210;210 SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 2.V;1.W C;D 6;6 2.C_53_51;2.C_14_12;2.C_52_50;2.C_45_43;2.C_67_65;2.C_65_63;2.C_98_96;2.C_66_64 1.D_95_93;1.D_99_97;2.C_8_6;2.C_9_7;2.C_13_11;2.C_14_12;2.C_39_37;2.C_45_43;2.C_51_49;2.C_52_50;2.C_53_51;2.C_54_52;2.C_64_62;2.C_65_63;2.C_66_64;2.C_67_65;2.C_98_96 15.0 1.89 18.0 1.2 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['27.68', '76.42'] ['18.57', '37.99'] ['6.79', '7.05'] ['2.56', '2.59'] ['-39.71', '-158.16'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.95', '5.01'] ['1.44', '1.44'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.77', '0.16'] ['-3.44', '2.20'] ['110.33', '120.39'] ['SG2'] ['2.35'] ['0.83'] ['7'] Pass GSH -569575 115 5Y9Z__C__GSH 0.978 0.069 12.88 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.049;0.062;0.07;0.058;0.048;0.102;0.079;0.076;0.087;0.13;0.054;0.05;0.062;0.064;0.089;0.05;0.064;0.074;0.067;0.058;0.053;0.058;0.067;0.07;0.053;0.075;0.06;0.051;0.08;0.077;0.075;0.051;0.054;0.062;0.059;0.042;0.066;0.044;0.177;0.107 -0.602;-0.191;-0.067;-0.591;-0.467;0.355;0.326;0.143;0.538;0.981;-0.457;-0.552;-0.686;-0.3;0.712;-0.417;-0.646;0.072;-0.122;-0.441;-0.468;-0.538;-0.127;-0.096;-0.43;0.108;-0.382;-0.489;0.559;0.267;0.253;-0.488;-0.51;-0.186;-0.403;-0.765;-0.057;nan;nan;nan 0.984;0.966;0.973;0.989;0.994;0.941;0.995;0.984;0.988;0.926;0.967;0.969;0.973;0.947;0.932;0.982;0.967;0.967;0.973;0.985;0.986;0.986;0.988;0.989;0.989;0.986;0.988;0.983;0.955;0.928;0.987;0.993;0.991;0.989;0.981;0.993;0.978;0.999;0.841;0.894 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.82;8.48;8.9;9.74;8.77;8.14;8.79;8.43;8.08;8.0;8.15;9.69;9.27;9.52;9.53;9.28;11.08;12.61;13.45;14.3;10.97;15.17;12.82;8.65;8.34;6.83;7.61;10.71;12.58;16.35;19.1;6.55;6.49;6.49;6.74;6.56;6.43;6.74;7.09;6.84;7.29;7.75;6.44;6.82;6.38;7.04;6.58;6.37;7.36;9.35;7.45;8.43;10.14;12.58;13.91;20.92;10.59;6.73;6.7;6.35;6.6;6.77;5.48;5.97;5.97;6.42;6.0;6.53;6.51;6.68;6.04;6.37;6.45;6.99;6.92;7.28;7.37;8.1;20.73;21.36;20.31;20.62;24.81;27.58;30.53;34.38;31.89;14.18;13.4;13.28;13.93;13.19;13.14;14.35;12.04;15.16;13.59;12.21;13.5;12.01;12.99;13.97;15.52;14.92;15.39;16.0;16.02;14.88;12.66;12.72;14.1;15.07;12.82;13.38;15.1;16.27;18.92;15.84;16.21;17.83;18.18;15.38;15.14;15.37;16.7;16.69;14.24;13.58;13.82;14.09;14.22;13.16;15.05;12.44;12.8;10.55;12.16;12.72;12.05;12.59;10.7;10.83;10.13;10.31;11.57;15.39;18.33;20.11;20.38;9.34;8.9;8.77;10.34;9.61;10.51;10.46;10.93;8.54;8.54;8.05;8.5;8.61;8.85;8.69;8.67;8.81;8.35;9.22;8.89;8.86;9.33;8.53;7.85;6.96;7.9;8.4;9.11;10.03;9.34;9.87;10.6;6.75;6.52;6.43;6.68;6.65;6.85;6.8;7.24;7.6;6.61;6.65;6.46;7.55;7.76;7.81;6.47;6.74;6.39;7.37;6.67;7.43;7.98;7.66;6.05;6.62;6.43;7.32;7.43;6.46;7.03;6.9;7.81;7.47;8.58;7.63;9.19;5.33;5.97;5.87;6.72;6.25;7.13;8.21;10.46;6.84;8.2;8.6;10.52;9.44;11.69;10.68;11.13;12.36;14.27;11.75;11.13;10.79;10.6;10.43;10.35;11.29;10.58;12.0;11.21;12.6;13.69;14.98;18.14;12.73;4.71;4.91;4.74;5.42;5.29;5.44;7.26;5.52;7.72;6.04;6.18;7.37;5.99;6.34;6.06;6.55;6.25;5.79;6.17;6.18;6.8;6.48;6.76;7.38;8.23;6.11;6.4;6.38;7.02;6.98;7.95;7.78;6.25;6.35;6.12;7.04;6.46;7.3;8.7;9.04;6.52;6.94;7.43;7.74;7.26;8.02;9.4;8.46;7.21;7.71;7.6;7.88;8.28;9.41;11.6;10.66;13.55;12.41;13.7;7.46;12.66;14.61;15.45;12.32;17.61;18.81;11.29;12.18;14.63;12.2;16.39;18.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;6;6 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;6;6 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;6;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5Y9Z_A:TYR.8-.;5Y9Z_A:PHE.9-.;5Y9Z_A:MET.11-.;5Y9Z_A:ARG.12-.;5Y9Z_A:GLY.13-.;5Y9Z_A:ARG.14-.;5Y9Z_A:ALA.15-.;5Y9Z_A:ILE.17-.;5Y9Z_A:ILE.18-.;5Y9Z_A:GLN.36-.;5Y9Z_A:TRP.39-.;5Y9Z_A:PRO.40-.;5Y9Z_A:LYS.43-.;5Y9Z_A:LEU.46-.;5Y9Z_A:PHE.48-.;5Y9Z_A:GLY.49-.;5Y9Z_A:LYS.50-.;5Y9Z_A:ILE.51-.;5Y9Z_A:PRO.52-.;5Y9Z_A:VAL.53-.;5Y9Z_A:HIS.62-.;5Y9Z_A:GLN.63-.;5Y9Z_A:SER.64-.;5Y9Z_A:LEU.65-.;5Y9Z_A:ALA.66-.;5Y9Z_A:ILE.67-.;5Y9Z_A:ASP.96-.;5Y9Z_A:SER.100-.;5Y9Z_A:TRP.104-.;5Y9Z_A:ALA.105-.;5Y9Z_A:TYR.152-.;5Y9Z_B:ALA.90-.;5Y9Z_B:ASP.93-.;5Y9Z_B:THR.94-.;5Y9Z_B:ASP.96-.;5Y9Z_B:ASP.97-.;5Y9Z_B:PHE.98-.;5Y9Z_D:MG..-.;5Y9Z_F:DIO..-.;5Y9Z_G:DIO..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 8.97;8.17;8.02;8.85;7.96;8.83;9.27;10.08;11.78;10.16;10.28;12.74;10.86;11.44;13.69;17.44;20.34;21.7;26.07;21.05 8.969999313354492;8.170000076293945;8.020000457763672;8.850000381469727;7.960000038146973;8.829999923706055;9.269999504089355;10.079999923706055;11.779999732971191;10.160000801086426;10.279999732971191;12.739999771118164;10.860000610351562;11.4399995803833;13.690000534057617;17.440000534057617;20.34000015258789;21.700000762939453;26.06999969482422;21.049999237060547 8.170000076293945;8.625000476837158;8.539999961853027;8.065000057220459;8.514999866485596;9.34000015258789;9.640000343322754;10.400000095367432;10.860000610351562;10.789999961853027;12.025000095367432;12.40999984741211;12.050000190734863;11.079999923706055;10.710000038146973;12.820000648498535;13.065000057220459;13.380000114440918;13.329999923706055;13.5 False 20.0 20.0 0.0 0.2507369518280029 1.9031243324279783 1.09 0.1786 0.1555 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.5 4.8 3911.0 0.7689217769346314 13.63625423940543 10.760000228881836 1.09 1.09 ? 5Y9Z True 0.0231 False True 5Y9Z_GSH_C 5y9z 2017-08-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.09 5y9z__1__1.A_1.B__1.C_1.F_1.G 5y9z 1 artifact 38 13 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.C;1.F;1.G A;A;A 2;4;4 5y9z__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -2.0256;0.8176500000000001;19.166599999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 11 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.F;1.R A;A 4;8 1.B_97_95;1.A_63_61;1.A_43_41;1.A_51_49;1.A_65_63;1.A_14_12;1.A_64_62 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_36_34;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_100_98;1.A_152_150;1.B_93_91;1.B_97_95 15.0 0.74 18.0 1.11 23.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.30'] ['-3.03'] ['110.79'] Pass GSH -569578 118 5Y9Z__L__GSH 0.977 0.069 11.03 1.0 20.0 1.0 B 201.0 L 2.0 . True 0.078;0.057;0.075;0.06;0.059;0.066;0.054;0.057;0.068;0.059;0.05;0.085;0.067;0.075;0.066;0.143;0.065;0.053;0.071;0.077;0.082;0.048;0.085;0.067;0.069;0.078;0.071;0.062;0.051;0.067;0.079;0.09;0.059;0.056;0.158;0.074;0.063;0.044;0.122;0.234 0.297;-0.446;0.18;-0.382;-0.403;-0.057;-0.438;-0.358;-0.114;-0.57;-0.417;-0.011;-0.023;0.108;-0.215;1.255;-0.027;-0.476;-0.509;0.143;0.478;-0.467;-0.234;-0.179;-0.071;0.237;-0.076;-0.454;-0.489;-0.198;0.326;0.645;-0.403;-0.376;3.605;0.18;-0.141;nan;nan;nan 0.991;0.988;0.991;0.988;0.992;0.981;0.988;0.98;0.978;0.981;0.992;0.957;0.986;0.984;0.986;0.917;0.97;0.978;0.969;0.957;0.958;0.987;0.976;0.98;0.986;0.985;0.992;0.992;0.993;0.988;0.99;0.982;0.981;0.982;0.779;0.936;0.982;0.999;0.832;0.674 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.03;5.25;5.19;5.58;5.69;5.08;5.37;5.13;5.52;5.64;6.41;7.36;8.08;4.73;4.75;5.2;5.38;5.65;6.16;6.34;5.33;5.97;5.87;6.72;6.25;7.13;8.21;10.46;5.47;5.78;5.68;6.38;6.08;6.8;8.48;7.51;5.23;5.91;6.13;6.71;6.91;8.0;9.78;9.23;11.59;11.2;11.4;7.16;7.11;7.76;8.83;7.32;7.46;7.74;7.84;8.68;7.53;7.74;9.87;8.28;8.6;8.68;8.95;8.27;10.04;11.63;11.9;13.25;13.81;13.58;9.21;9.59;8.52;9.03;11.45;13.79;17.45;19.39;8.08;7.28;7.28;7.69;7.11;8.03;9.01;9.75;11.03;12.5;12.15;7.77;7.82;7.72;8.14;7.64;7.45;7.34;8.98;7.65;7.99;8.89;10.54;11.37;9.9;15.59;7.05;7.23;6.57;6.8;6.91;5.88;5.77;5.93;6.21;5.92;6.52;6.29;6.38;5.98;6.21;6.45;6.55;6.61;6.82;7.14;7.19;12.87;14.84;13.83;15.02;18.16;22.78;27.1;30.78;32.62;9.63;10.17;10.5;11.41;10.78;11.11;12.14;10.2;12.14;11.18;10.55;11.46;10.54;11.34;11.96;14.27;13.3;16.2;15.96;16.55;14.09;9.87;9.76;11.44;11.76;9.81;9.35;9.82;10.91;12.06;13.67;13.72;15.38;13.17;13.02;13.37;14.71;14.59;12.32;11.87;10.53;12.86;12.38;11.55;14.06;10.13;13.45;9.12;12.61;9.77;9.96;8.48;9.55;8.1;8.37;7.65;7.6;9.18;11.73;12.81;16.05;14.14;7.37;7.11;6.67;8.02;7.86;9.02;7.95;10.25;6.66;6.55;6.29;6.89;6.56;7.16;7.76;6.68;6.85;6.35;7.08;6.54;6.88;6.93;5.88;5.61;5.46;5.91;6.01;6.32;6.65;6.63;6.5;7.1;5.09;5.05;5.24;5.65;5.21;5.5;5.67;5.72;6.24;5.22;5.3;5.62;5.77;6.3;6.34;5.39;5.52;5.69;6.43;5.99;7.28;7.82;7.57;5.56;5.7;5.65;6.02;6.14;5.26;5.67;6.19;6.19;6.2;6.62;6.32;6.6;6.25;6.35;6.12;7.04;6.46;7.3;8.7;9.04;7.55;8.88;9.95;12.1;9.55;10.21;15.26;17.36;20.04;23.06;19.07;17.43;20.34;17.78;19.76;18.26;16.71;18.05;16.86;18.52;19.18;20.87;21.91;26.37;21.1;5.61;5.77;5.71;6.26;6.03;6.18;6.75;6.79;7.75;7.72;6.78;7.92;7.46;16.57;18.1;20.96;19.6;21.88;23.57;19.74;22.38;21.81;18.79;25.53;25.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;9;7;15;6;13;1;6;6 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;1;6;6 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;1;6;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5Y9Z_A:ALA.90-.;5Y9Z_A:ASP.93-.;5Y9Z_A:THR.94-.;5Y9Z_A:ASP.96-.;5Y9Z_A:ASP.97-.;5Y9Z_A:PHE.98-.;5Y9Z_B:TYR.8-.;5Y9Z_B:PHE.9-.;5Y9Z_B:MET.11-.;5Y9Z_B:ARG.12-.;5Y9Z_B:GLY.13-.;5Y9Z_B:ARG.14-.;5Y9Z_B:ALA.15-.;5Y9Z_B:ILE.17-.;5Y9Z_B:ILE.18-.;5Y9Z_B:GLN.36-.;5Y9Z_B:TRP.39-.;5Y9Z_B:PRO.40-.;5Y9Z_B:LYS.43-.;5Y9Z_B:LEU.46-.;5Y9Z_B:PHE.48-.;5Y9Z_B:GLY.49-.;5Y9Z_B:LYS.50-.;5Y9Z_B:ILE.51-.;5Y9Z_B:PRO.52-.;5Y9Z_B:VAL.53-.;5Y9Z_B:HIS.62-.;5Y9Z_B:GLN.63-.;5Y9Z_B:SER.64-.;5Y9Z_B:LEU.65-.;5Y9Z_B:ALA.66-.;5Y9Z_B:ILE.67-.;5Y9Z_B:ASP.96-.;5Y9Z_B:SER.100-.;5Y9Z_B:TRP.104-.;5Y9Z_B:ALA.105-.;5Y9Z_B:TYR.152-.;5Y9Z_D:MG..-.;5Y9Z_M:DIO..-.;5Y9Z_N:DIO..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 6.67;6.28;6.11;6.17;7.14;7.05;7.46;7.83;10.02;8.65;9.17;10.19;9.29;11.31;15.29;17.03;16.7;17.38;15.9;24.93 6.670000076293945;6.279999732971191;6.110000133514404;6.170000076293945;7.139999866485596;7.050000190734863;7.460000038146973;7.830000400543213;10.020000457763672;8.65000057220459;9.170000076293945;10.190000534057617;9.289999961853027;11.3100004196167;15.289999961853027;17.030000686645508;16.700000762939453;17.3799991607666;15.899999618530273;24.93000030517578 7.190000057220459;7.320000171661377;7.239999771118164;7.174999952316284;7.254999876022339;7.759999752044678;7.90500020980835;8.479999542236328;9.170000076293945;8.955000400543213;10.190000534057617;10.03000020980835;9.820000648498535;9.710000038146973;9.180000305175781;10.730000019073486;11.110000610351562;11.110000610351562;11.40999984741211;11.3100004196167 False 20.0 20.0 0.0 0.2513196468353271 1.9031243324279783 1.09 0.1786 0.1555 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.5 4.8 3911.0 0.7689217769346314 13.63625423940543 10.760000228881836 1.09 1.09 ? 5Y9Z True 0.0231 False True 5Y9Z_GSH_L 5y9z 2017-08-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.09 5y9z__1__1.A_1.B__1.L_1.M_1.N 5y9z 1 artifact 38 18 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.L;1.M;1.N B;B;B 2;4;4 5y9z__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 17.829200000000004;-2.8950000000000005;11.302000000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 12 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037548,SCOP2B__8044375,Pfam__PF14497,Pfam__PF02798,UniProt__O35543 1.S;1.N B;B 8;4 1.B_43_41;1.B_96_94;1.B_64_62;1.B_51_49;1.B_63_61;1.B_50_48;1.B_14_12;1.B_65_63;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_152_150 15.0 0.97 18.0 1.07 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.71'] ['48.57'] ['0.12'] ['4.14'] ['-26.83'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['-2.10'] ['1.50'] ['CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '655'] ['114.19', '121.37'] ['1.12', '2.48'] ['0.27', '0.02'] ['-2.52', '2.68'] ['111.36', '128.02'] Some GSH -571077 2 3KMO__C__GSH 0.96 0.121 21.54 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.11;0.094;0.112;0.083;0.071;0.098;0.088;0.083;0.121;0.187;0.139;0.113;0.105;0.117;0.122;0.122;0.102;0.114;0.104;0.107;0.07;0.103;0.099;0.089;0.112;0.123;0.11;0.107;0.151;0.117;0.094;0.116;0.08;0.081;0.123;0.176 -1.006;-1.278;-1.019;-1.512;-1.19;-1.325;-0.978;-1.542;-0.776;-0.099;-0.929;-0.734;-1.082;-0.579;-0.915;-0.989;-0.934;-1.214;-1.098;-1.103;-1.333;-1.01;-1.023;-1.481;-1.13;-1.005;-1.176;-1.215;-0.447;-0.82;-0.884;-1.089;-1.314;-1.57;-1.112;nan 0.971;0.979;0.968;0.978;0.979;0.977;0.99;0.979;0.965;0.912;0.972;0.96;0.974;0.987;0.977;0.975;0.964;0.975;0.976;0.986;0.983;0.972;0.965;0.981;0.973;0.963;0.973;0.972;0.957;0.974;0.965;0.974;0.978;0.975;0.963;0.911 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6999999999999998 13.23;13.0;13.07;13.1;14.19;17.12;17.65;16.29;16.35;14.88;16.06;16.07;13.55;14.02;14.17;14.4;14.07;14.9;15.48;14.8;16.86;13.39;14.97;13.47;12.99;13.4;14.64;13.33;11.71;11.67;12.81;11.34;11.26;10.99;11.72;8.73;9.7;10.31;8.93;3.98;9.41;11.69;10.62;11.7;11.32;11.81;10.58;9.88;9.92;10.65;11.31;13.81;11.25;11.61;7.34;12.53;8.91;8.8;8.29;8.17;8.35;12.37;8.5;8.47;9.13;10.02;8.02;6.5;2.0;3.47;26.77;26.45;27.25;27.87;25.19;25.09;24.55;22.68;23.79;23.11;20.77;24.81;22.15;23.8;27.9;29.69;28.23;27.23;29.98;33.25;33.44;36.93;36.74;16.4;16.14;16.59;17.24;15.93;15.68;14.91;11.64;10.9;16.12;17.77;18.03;19.45;18.05;19.01;16.18;15.56;15.67;16.54;15.31;16.04;14.84;16.16;14.19;13.69;15.4;17.35;15.0;12.85;11.88;11.13;10.94;10.64;10.6;10.93;9.94;11.74;13.41;13.32;14.43;10.31;9.64;9.7;9.67;9.34;8.83;6.18;4.35;9.58;10.35;12.04;13.52;10.24;9.4;8.85;13.14;14.14;14.54;14.49;14.3;14.38;14.42;11.97;13.33;15.17;14.36;13.67;14.2;14.25;14.05;11.94;14.09;12.15;12.78;13.55;16.6;12.67;10.91;10.28;9.1;11.23;11.78;13.0;12.61;13.07;9.68;9.63;8.89;10.19;9.99;10.76;8.82;8.11;8.15;9.61;7.55;7.8;9.42;2.0;7.67;7.09;7.78;7.71;6.83;8.01;3.69;7.79;7.23;7.83;8.72;6.56;6.78;4.67;5.85;8.74;8.83;9.14;8.6;7.84;7.78;5.08;4.78;8.52;9.02;9.83;11.54;9.38;10.87;17.29;13.58;16.76;12.05;13.13;13.27;14.34;13.01;13.68;14.13;17.9;16.87;15.65;11.79;12.54;12.96;13.3;14.11;13.12;12.84;11.35;13.71;12.64;13.71;15.12;16.04;14.1;12.38;11.81;6.68;7.01;7.24;6.27;6.42;9.98;12.3;15.82;6.45;6.05;6.87;6.42;9.58;9.72;9.57;11.37;10.4;11.46;17.26;13.45;17.72;9.55;10.37;11.38;11.86;10.11;10.81;13.21;7.79;11.7;11.98;12.56;13.14;11.51;10.49;10.29;11.16;12.89;13.03;12.86;12.66;13.1;15.19;18.4;17.77;19.03;29.08;30.19;28.78;28.88;28.78;30.9;29.25;29.93;28.68;29.47;30.52;29.64;29.59;26.9;29.75;32.28;32.55;32.12;32.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;9;8;9;5;10;9;9;10;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;7;8;4;9;8;8;9;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;7;8;4;9;8;8;9;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KMO_A:TYR.7-.;3KMO_A:PHE.8-.;3KMO_A:VAL.10-.;3KMO_A:ARG.11-.;3KMO_A:GLY.12-.;3KMO_A:ARG.13-.;3KMO_A:CYS.14-.;3KMO_A:LEU.17-.;3KMO_A:TRP.38-.;3KMO_A:GLN.39-.;3KMO_A:LYS.44-.;3KMO_A:SER.47-.;3KMO_A:TYR.49-.;3KMO_A:GLY.50-.;3KMO_A:GLN.51-.;3KMO_A:LEU.52-.;3KMO_A:PRO.53-.;3KMO_A:LYS.54-.;3KMO_A:TYR.63-.;3KMO_A:GLN.64-.;3KMO_A:SER.65-.;3KMO_A:ASN.66-.;3KMO_A:THR.67-.;3KMO_A:ILE.68-.;3KMO_A:LEU.69-.;3KMO_A:GLU.97-.;3KMO_A:ARG.100-.;3KMO_A:ILE.104-.;3KMO_A:VAL.108-.;3KMO_B:ASP.94-.;3KMO_B:GLY.95-.;3KMO_B:GLU.97-.;3KMO_B:ASP.98-.;3KMO_B:LEU.99-.;3KMO_B:LYS.102-.;3KMO_G:EAA..-. 19.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.15;19.9;21.98;21.75;24.7;19.2;18.66;20.67;16.74;19.5;23.52;23.68;20.1;25.16;29.47;22.58;22.0;23.17;22.48;20.4 15.15000057220459;19.899999618530273;21.979999542236328;21.75;24.700000762939453;19.200000762939453;18.65999984741211;20.670000076293945;16.740001678466797;19.5;23.520000457763672;23.68000030517578;20.100000381469727;25.15999984741211;29.469999313354492;22.579999923706055;22.0;23.170000076293945;22.479999542236328;20.399999618530273 11.239999771118164;11.25;10.90999984741211;10.690000534057617;11.25;12.039999961853027;12.039999961853027;13.320000648498535;14.789999961853027;14.880000114440918;16.800000190734863;18.65999984741211;16.349998474121094;14.969999313354492;13.630000114440918;19.800000190734863;19.5;17.824999809265137;19.200000762939453;16.989999771118164 False 20.0 20.0 0.0 0.2042279243469238 1.1438498497009275 2.6 0.25 0.17 5.38 0.73 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.25 0.0 3566.0 1.6659905009761338 14.49835122973314 13.335000038146973 2.6 2.6 1.8 3KMO True 0.0799999999999999 False False 3KMO_GSH_C 3kmo 2009-11-11 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.6 3kmo__1__1.A_1.B__1.C_1.G 3kmo 1 holo 34 14 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.G A;A 2;4 3kmo__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.9866;8.46075;27.947249999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 16 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.M;1.N A;A;B 4;5;5 1.A_51_49;1.A_64_62;1.A_38_36;1.A_52_50;1.A_65_63;1.A_66_64;1.A_44_42;1.A_13_11;1.B_98_97 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.B_94_93;1.B_98_97 15.0 3.96 12.0 0.95 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '928', '1831', '117', '116'] ['56.02', '18.28', '16.09', '36.31', '73.69'] ['11.94', '6.91', '7.62', '18.57', '32.63'] ['1.20', '0.54', '0.26', '15.42', '13.13'] ['0.27', '3.45', '3.50', '0.00', '0.00'] ['-127.28', '-155.63', '21.58', '-31.08', '-152.08'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['10.19', '8.87'] ['1.44', '1.41'] ['SG2', 'SG2', 'HN11', 'HN11'] ['2.01', '2.61', '1.17', '1.95'] ['0.99', '0.88', '0.92', '0.56'] ['1', '3', '2', '17'] yes ['CA1'] ['WRONG HAND'] Fail GSH -571079 4 3KMO__I__GSH 0.965 0.13 21.11 1.0 20.0 1.0 B 210.0 I 2.0 . True 0.101;0.077;0.123;0.099;0.134;0.103;0.101;0.091;0.075;0.101;0.096;0.073;0.1;0.125;0.181;0.098;0.143;0.101;0.109;0.108;0.112;0.101;0.102;0.09;0.099;0.103;0.081;0.104;0.141;0.123;0.116;0.085;0.095;0.12;0.208 -1.033;-1.11;-1.005;-1.06;-0.986;-1.113;-1.177;-1.327;-1.612;-0.792;-1.35;-1.227;-1.301;-0.716;-0.174;-1.397;-0.316;-1.143;-0.685;-1.09;-1.13;-0.948;-1.351;-1.311;-1.203;-0.873;-1.312;-0.95;-0.711;-0.974;-1.089;-1.488;-1.393;-0.902;nan 0.986;0.991;0.963;0.978;0.942;0.96;0.979;0.984;0.982;0.963;0.979;0.99;0.968;0.96;0.914;0.963;0.963;0.977;0.979;0.964;0.984;0.974;0.973;0.973;0.989;0.975;0.982;0.973;0.949;0.964;0.974;0.982;0.976;0.969;0.891 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6999999999999998 6.43;6.65;6.21;6.41;6.99;8.66;11.17;11.19;5.31;3.56;4.1;2.0;8.52;9.02;9.83;11.54;9.38;10.87;17.29;13.58;16.76;9.76;10.3;10.99;12.07;10.16;11.13;9.61;12.3;12.65;12.71;13.64;14.21;12.6;11.19;13.93;13.35;10.63;13.73;12.78;12.79;12.97;12.19;13.53;13.15;13.56;12.26;12.5;13.55;12.7;13.46;13.94;13.86;14.43;14.02;14.73;13.57;16.29;14.33;13.18;14.49;12.27;12.31;12.77;13.9;12.32;12.6;10.55;12.64;11.87;11.47;11.02;12.25;11.78;13.29;12.96;12.09;8.5;14.76;10.72;10.14;10.65;11.52;10.99;10.25;10.41;10.83;10.27;10.24;13.82;11.91;10.4;14.39;9.77;10.57;9.6;9.18;8.8;9.39;11.28;6.45;5.78;6.13;5.24;4.94;5.33;2.0;5.37;28.86;28.49;29.28;30.15;26.74;27.18;24.79;25.24;23.89;22.47;24.29;24.0;23.76;24.65;29.79;31.06;29.77;29.28;31.45;33.25;33.23;36.55;32.08;21.29;21.56;22.48;22.92;20.84;20.57;16.65;19.44;18.24;16.55;16.89;17.12;17.91;17.16;17.3;15.83;16.54;17.21;17.68;17.03;18.42;18.66;19.11;16.51;16.6;17.28;17.64;16.99;15.71;15.06;14.53;14.4;14.36;13.94;14.1;13.91;16.21;14.91;14.6;13.38;12.76;12.47;12.31;12.45;12.58;11.17;7.66;4.86;11.82;12.35;13.65;14.7;12.71;11.24;10.82;14.12;14.46;14.82;15.22;14.69;14.28;14.66;12.78;14.31;10.96;11.21;10.65;11.58;11.49;11.98;13.36;10.8;13.52;10.24;12.62;14.18;9.73;8.29;8.23;6.67;8.08;8.63;10.77;14.19;11.91;8.97;9.99;10.26;12.15;9.99;13.29;10.4;9.7;9.65;10.76;9.53;9.08;11.34;5.28;8.75;8.77;9.39;9.88;8.13;11.06;7.9;9.22;9.53;10.26;10.71;9.96;11.21;9.14;9.3;11.04;10.76;11.1;11.32;10.18;10.46;7.66;8.46;9.58;9.72;9.57;11.37;10.4;11.46;17.26;13.45;17.72;11.92;11.9;12.21;12.55;12.04;10.54;10.61;10.74;10.19;8.0;6.44;11.8;11.57;11.38;11.62;11.54;11.57;11.15;12.2;16.39;17.12;18.28;19.02;17.0;13.71;15.98;29.01;29.44;29.65;29.67;29.12;31.02;28.53;29.35;28.63;28.96;28.27;30.89;29.73;28.68;32.73;28.72;28.8;26.25;28.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;9;8;19 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;7;19 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;7;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KMO_A:ASP.94-.;3KMO_A:GLY.95-.;3KMO_A:GLU.97-.;3KMO_A:ASP.98-.;3KMO_A:LYS.102-.;3KMO_B:TYR.7-.;3KMO_B:PHE.8-.;3KMO_B:VAL.10-.;3KMO_B:ARG.11-.;3KMO_B:GLY.12-.;3KMO_B:ARG.13-.;3KMO_B:CYS.14-.;3KMO_B:LEU.17-.;3KMO_B:TRP.38-.;3KMO_B:GLN.39-.;3KMO_B:LYS.44-.;3KMO_B:SER.47-.;3KMO_B:TYR.49-.;3KMO_B:GLY.50-.;3KMO_B:GLN.51-.;3KMO_B:LEU.52-.;3KMO_B:PRO.53-.;3KMO_B:LYS.54-.;3KMO_B:TYR.63-.;3KMO_B:GLN.64-.;3KMO_B:SER.65-.;3KMO_B:ASN.66-.;3KMO_B:THR.67-.;3KMO_B:ILE.68-.;3KMO_B:LEU.69-.;3KMO_B:GLU.97-.;3KMO_B:ARG.100-.;3KMO_B:ILE.104-.;3KMO_B:VAL.108-.;3KMO_L:EAA..-. 19.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 13.32;17.69;18.45;17.83;20.97;17.45;18.57;20.41;15.84;19.32;23.99;23.99;22.43;24.66;25.53;24.41;25.38;25.16;21.63;25.21 13.320000648498535;17.690000534057617;18.44999885559082;17.829999923706055;20.969999313354492;17.44999885559082;18.56999969482422;20.40999984741211;15.84000015258789;19.31999969482422;23.989999771118164;23.989999771118164;22.43000030517578;24.65999984741211;25.530000686645508;24.40999984741211;25.3799991607666;25.15999984741211;21.630001068115234;25.21000099182129 10.989999771118164;12.03000020980835;11.474999904632568;11.90999984741211;10.829999923706055;12.710000038146973;13.15000057220459;13.735000610351562;13.90999984741211;14.345000267028809;14.90999984741211;17.5649995803833;16.81999969482422;14.444999694824219;13.555000305175781;17.96000099182129;20.489999771118164;19.440000534057617;21.065000534057617;19.440000534057617 False 20.0 20.0 0.0 0.2000191211700439 1.1438498497009275 2.6 0.25 0.17 5.38 0.73 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.25 0.0 3566.0 1.6659905009761338 14.49835122973314 13.335000038146973 2.6 2.6 1.8 3KMO True 0.0799999999999999 False False 3KMO_GSH_I 3kmo 2009-11-11 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.6 3kmo__1__1.B__1.I_1.L 3kmo 1 holo 35 15 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I;1.L B;B 2;4 3kmo__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 14.08505;15.28455;6.6878 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 12 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.L;1.N B;B 4;5 1.B_51_50;1.B_66_65;1.B_65_64;1.B_64_63;1.B_44_43;1.B_52_51;1.B_13_12 1.A_94_92;1.A_98_96;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103 15.0 3.88 12.0 1.79 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['56.44', '26.63', '77.38'] ['12.93', '18.57', '39.89'] ['0.22', '5.74', '4.90'] ['0.27', '2.56', '3.45'] ['-128.70', '-40.76', '-160.32'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['10.33', '8.22'] ['1.44', '1.39'] ['OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['1899', '34', '34'] ['122.95', '111.28', '114.19'] ['1.69', '1.43', '1.12'] ['0.03', '1.55', '0.79'] ['2.91', '3.20', '-3.47'] ['127.86', '115.85', '110.30'] ['SG2', 'HB13'] ['2.27', '2.15'] ['0.75', '0.46'] ['7', '27'] yes ['CA1'] ['WRONG HAND'] Fail GSH -571339 264 3KM6__D__GSH 0.957 0.123 17.91 1.0 20.0 1.0 A 221.0 D 3.0 . True 0.074;0.095;0.089;0.062;0.061;0.077;0.049;0.062;0.097;0.161;0.133;0.11;0.08;0.059;0.088;0.098;0.084;0.064;0.081;0.091;0.067;0.066;0.07;0.076;0.115;0.08;0.082;0.08;0.073;0.089;0.073;0.114;0.393 -0.924;-0.523;-0.7;-1.261;-0.916;-1.04;-1.291;-1.341;-0.394;0.266;-0.396;-0.207;-0.797;-0.949;-0.818;-0.615;-0.599;-1.341;-0.776;-0.773;-0.942;-1.0;-0.915;-1.068;-0.56;-0.996;-0.945;-0.799;-0.713;-0.913;-0.906;-0.656;nan 0.979;0.961;0.97;0.987;0.987;0.979;0.991;0.99;0.96;0.895;0.951;0.947;0.969;0.986;0.969;0.976;0.974;0.989;0.97;0.962;0.983;0.987;0.985;0.982;0.955;0.984;0.974;0.987;0.987;0.97;0.983;0.956;0.727 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 9.9;10.24;10.21;10.73;9.84;9.65;9.33;11.04;9.28;10.14;9.88;11.55;11.19;11.56;11.48;11.08;12.0;12.74;13.82;12.36;15.01;13.02;14.38;11.36;11.0;10.78;10.72;11.36;11.44;11.04;10.34;9.83;9.13;8.2;9.71;10.39;10.73;11.92;12.41;11.59;11.34;9.28;8.58;8.36;8.53;8.45;8.59;8.01;7.9;8.33;9.94;9.94;11.74;11.16;12.34;13.14;7.91;7.72;7.58;7.13;8.04;10.55;7.01;7.45;7.48;7.23;7.14;7.48;4.85;6.32;24.35;23.98;24.4;23.76;22.62;21.98;21.14;21.27;20.76;21.41;19.95;21.16;20.49;20.45;25.91;27.44;27.73;27.95;28.23;30.21;34.07;36.01;34.83;21.51;21.15;21.0;20.19;21.3;21.5;21.67;22.01;22.6;17.07;17.05;16.11;16.4;16.8;19.77;11.98;11.75;12.33;12.89;10.43;9.14;7.71;6.72;8.8;6.68;8.94;9.3;12.56;12.61;12.66;12.5;11.92;12.32;11.65;11.81;11.81;13.74;14.03;17.01;13.97;11.02;10.99;10.83;10.78;10.38;11.33;8.21;10.91;10.5;10.69;11.43;11.93;10.99;11.09;10.26;11.65;12.23;12.42;12.13;12.09;13.12;12.69;16.16;17.25;10.4;10.12;9.74;9.85;9.86;11.64;12.22;12.29;13.3;13.81;12.56;13.66;8.59;8.72;7.81;7.41;8.73;9.56;11.51;11.74;11.31;7.51;7.0;7.3;6.72;7.06;5.4;7.29;8.22;8.28;8.74;8.63;8.71;9.97;8.64;8.12;8.41;8.47;9.59;8.21;9.24;8.47;8.5;8.26;7.86;8.03;8.04;8.07;8.31;7.13;8.04;8.41;8.62;7.56;9.05;10.27;13.72;13.36;13.09;9.45;10.15;11.04;10.84;9.66;9.02;9.08;9.91;10.68;9.5;11.17;10.38;11.15;11.2;10.44;11.42;12.79;12.6;11.33;7.4;8.22;7.28;7.42;7.73;9.1;12.04;12.65;7.1;7.18;7.63;7.22;7.79;8.54;8.59;7.99;9.05;9.77;11.82;11.3;10.68;8.47;8.43;8.61;7.55;8.55;9.64;11.22;10.81;10.33;11.35;10.29;10.26;10.75;13.62;13.5;16.55;16.31;18.47;18.88;18.53;18.43;18.53;19.18;18.6;18.79;18.58;18.82;19.84;19.07;19.02;18.21;19.58;19.52;19.89;19.89;20.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;9;5;10;9;10;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;8;4;9;8;9;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;8;4;9;8;9;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KM6_A:TYR.7-.;3KM6_A:PHE.8-.;3KM6_A:VAL.10-.;3KM6_A:ARG.11-.;3KM6_A:GLY.12-.;3KM6_A:ARG.13-.;3KM6_A:CYS.14-.;3KM6_A:LEU.17-.;3KM6_A:TRP.38-.;3KM6_A:GLN.39-.;3KM6_A:LYS.44-.;3KM6_A:SER.47-.;3KM6_A:TYR.49-.;3KM6_A:GLY.50-.;3KM6_A:GLN.51-.;3KM6_A:LEU.52-.;3KM6_A:PRO.53-.;3KM6_A:LYS.54-.;3KM6_A:TYR.63-.;3KM6_A:GLN.64-.;3KM6_A:SER.65-.;3KM6_A:ASN.66-.;3KM6_A:THR.67-.;3KM6_A:ILE.68-.;3KM6_A:GLU.97-.;3KM6_A:ARG.100-.;3KM6_A:ILE.104-.;3KM6_B:ASP.94-.;3KM6_B:GLY.95-.;3KM6_B:GLU.97-.;3KM6_B:ASP.98-.;3KM6_B:LYS.102-.;3KM6_C:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 16.6;18.42;16.87;15.93;13.16;17.14;16.67;17.04;16.06;16.07;19.21;17.89;15.05;20.47;26.01;18.02;18.75;20.13;19.69;19.04 16.600000381469727;18.420000076293945;16.869998931884766;15.929999351501465;13.160000801086426;17.14000129699707;16.670000076293945;17.040000915527344;16.059999465942383;16.06999969482422;19.21000099182129;17.889999389648438;15.050000190734863;20.469999313354492;26.010000228881836;18.020000457763672;18.75;20.130001068115234;19.690000534057617;19.040000915527344 10.264999866485596;11.09000015258789;10.829999923706055;9.954999446868896;10.550000190734863;11.65000057220459;11.8100004196167;12.630000591278076;13.125000476837158;13.110000610351562;15.489999771118164;16.670000076293945;16.369999885559082;13.78000020980835;12.480000495910645;18.449999809265137;18.579999923706055;18.55500030517578;18.600000381469727;18.835000038146973 False 20.0 20.0 0.0 0.2087297439575195 1.2668137550354004 2.1 0.206 0.153 3.14 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.69 0.0 3823.0 1.1052164056186569 13.929356099485728 11.860000610351562 2.1 2.1 1.8 3KM6 True 0.0529999999999999 False False 3KM6_GSH_D 3km6 2009-11-10 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 3km6__1__1.A_1.B__1.C_1.D 3km6 1 holo 33 15 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D A;A 2;3 3km6__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 14.092950000000002;8.3054;27.854750000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.M A;A 2;5 1.A_51_49;1.A_64_62;1.A_38_36;1.A_52_50;1.A_65_63;1.A_66_64;1.A_44_42;1.A_13_11;1.B_98_97 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_104_102;1.B_94_93;1.B_98_97 15.0 2.98 18.0 1.46 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117', '116'] ['55.17', '54.91', '76.05', '77.81', '57.49', '25.06', '77.77'] ['25.88', '24.40', '30.14', '30.12', '15.65', '18.57', '40.66'] ['2.62', '1.55', '2.63', '0.78', '3.76', '4.17', '4.03'] ['1.82', '0.89', '0.91', '0.68', '0.27', '2.56', '4.31'] ['-60.66', '121.63', '170.83', '-6.88', '-132.24', '-42.33', '-161.18'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.68', '8.63'] ['1.40', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['93', '639', '639', '7200', '303'] ['110.30', '122.14', '113.38', '124.09', '112.74'] ['2.38', '3.53', '3.41', '2.27', '3.47'] ['0.21', '0.01', '0.26', '0.01', '0.12'] ['2.26', '-2.05', '3.60', '-2.07', '2.10'] ['115.69', '114.92', '125.66', '119.38', '120.04'] yes ['CA1'] ['WRONG HAND'] Fail GSH -571340 265 3KM6__G__GSH 0.95 0.128 18.49 1.0 20.0 1.0 B 221.0 G 3.0 . True 0.074;0.064;0.115;0.071;0.08;0.11;0.072;0.087;0.071;0.07;0.068;0.086;0.05;0.064;0.12;0.147;0.078;0.109;0.094;0.085;0.089;0.088;0.06;0.068;0.074;0.081;0.072;0.06;0.07;0.079;0.068;0.089;0.088;0.094;0.501 -0.89;-0.865;-0.56;-0.936;-0.978;-0.711;-0.966;-0.688;-1.063;-1.143;-0.798;-0.907;-1.268;-1.3;0.133;0.058;-1.149;-0.224;-0.501;-0.511;-0.803;-0.817;-1.019;-1.286;-0.924;-0.921;-0.856;-1.095;-0.915;-1.006;-1.22;-0.913;-0.877;-0.699;nan 0.986;0.984;0.955;0.981;0.98;0.955;0.981;0.971;0.981;0.975;0.985;0.98;0.991;0.987;0.964;0.914;0.976;0.951;0.959;0.982;0.962;0.974;0.982;0.986;0.979;0.977;0.979;0.985;0.986;0.985;0.98;0.97;0.978;0.977;0.682 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 7.81;8.56;8.04;8.26;8.39;10.11;13.51;13.09;7.78;8.03;8.5;8.36;8.04;8.41;8.62;7.56;9.05;10.27;13.72;13.36;13.09;8.86;8.91;8.83;8.34;8.84;10.94;12.99;12.8;8.43;9.5;9.46;10.45;8.75;9.22;7.79;9.7;11.87;12.37;11.36;11.5;12.3;13.99;14.0;16.88;17.68;9.94;9.8;9.8;9.57;9.4;9.41;7.36;8.15;8.03;9.17;9.44;10.22;10.38;10.69;10.58;10.27;11.21;11.97;11.89;12.51;14.11;12.0;12.97;9.89;9.42;8.64;8.78;9.81;10.27;10.06;8.31;7.75;7.4;7.13;7.2;8.77;8.87;11.35;12.49;11.87;11.28;7.09;7.0;6.76;7.36;7.55;8.07;8.09;8.27;8.19;8.59;9.3;11.69;10.32;11.69;12.19;8.12;7.73;7.56;7.42;8.04;9.07;6.23;6.48;7.21;6.83;6.26;7.49;4.75;5.48;24.57;23.93;24.63;24.17;22.17;20.77;18.83;19.39;18.62;18.94;17.93;19.69;18.13;19.05;26.06;27.45;27.75;27.9;28.2;29.96;33.76;35.25;34.1;22.13;21.84;21.91;21.56;21.93;22.02;22.13;21.83;22.79;16.91;16.87;15.55;15.59;16.18;19.67;12.24;12.05;12.69;13.48;11.65;10.7;9.24;10.1;10.1;8.99;9.94;10.75;12.71;12.58;12.9;12.37;12.26;12.3;11.91;11.93;11.56;13.87;13.87;16.97;13.35;11.03;11.07;11.21;11.51;10.42;10.73;8.45;8.92;11.2;11.58;12.55;12.98;12.02;10.89;10.77;12.78;13.01;12.94;13.19;13.25;13.67;16.75;17.87;18.27;10.01;9.75;9.3;9.12;9.18;11.0;10.51;10.76;12.1;11.74;10.98;13.07;8.84;8.87;8.34;7.78;8.83;9.22;11.59;13.24;9.31;8.15;7.64;7.63;7.2;7.49;6.01;7.2;7.68;7.91;8.54;7.97;7.81;8.47;5.57;7.44;8.07;7.81;7.86;7.71;8.55;7.69;7.96;8.04;8.28;9.11;7.63;7.07;7.14;6.66;8.28;8.54;8.72;8.76;7.85;9.06;6.58;7.92;7.79;8.54;8.59;7.99;9.05;9.77;11.82;11.3;10.68;9.72;9.88;10.52;10.2;9.15;8.65;9.3;9.82;10.36;9.26;8.3;10.58;11.33;11.17;11.02;11.65;12.8;12.92;11.31;18.96;19.19;18.99;18.78;19.06;20.11;19.02;19.31;19.15;19.12;19.73;19.49;18.88;18.42;20.21;19.25;19.34;19.14;19.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;9;19 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;19 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3KM6_A:ASP.94-.;3KM6_A:GLY.95-.;3KM6_A:GLU.97-.;3KM6_A:ASP.98-.;3KM6_A:LEU.99-.;3KM6_A:LYS.102-.;3KM6_B:TYR.7-.;3KM6_B:PHE.8-.;3KM6_B:VAL.10-.;3KM6_B:ARG.11-.;3KM6_B:GLY.12-.;3KM6_B:ARG.13-.;3KM6_B:CYS.14-.;3KM6_B:LEU.17-.;3KM6_B:TRP.38-.;3KM6_B:GLN.39-.;3KM6_B:LYS.44-.;3KM6_B:SER.47-.;3KM6_B:TYR.49-.;3KM6_B:GLY.50-.;3KM6_B:GLN.51-.;3KM6_B:LEU.52-.;3KM6_B:PRO.53-.;3KM6_B:LYS.54-.;3KM6_B:TYR.63-.;3KM6_B:GLN.64-.;3KM6_B:SER.65-.;3KM6_B:ASN.66-.;3KM6_B:THR.67-.;3KM6_B:ILE.68-.;3KM6_B:LEU.69-.;3KM6_B:GLU.97-.;3KM6_B:ARG.100-.;3KM6_B:ILE.104-.;3KM6_H:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 15.52;17.64;14.81;14.1;16.6;16.22;16.8;18.31;17.55;17.75;20.15;18.92;16.37;20.63;27.77;19.22;20.29;20.48;19.62;20.97 15.520000457763672;17.64000129699707;14.8100004196167;14.100000381469727;16.600000381469727;16.220001220703125;16.799999237060547;18.309999465942383;17.549999237060547;17.75;20.149999618530273;18.920000076293945;16.369998931884766;20.630001068115234;27.770000457763672;19.220001220703125;20.290000915527344;20.479999542236328;19.6200008392334;20.969999313354492 10.690000057220459;11.300000190734863;11.029999732971191;10.675000190734863;10.065000534057617;11.755000591278076;12.020000457763672;12.899999618530273;13.394999980926514;13.164999961853027;14.8100004196167;16.799999237060547;15.49500036239624;12.969999313354492;12.010000228881836;18.309999465942383;18.920000076293945;18.940000534057617;19.03499984741211;18.875 False 20.0 20.0 0.0 0.2463586330413818 1.2668137550354004 2.1 0.206 0.153 3.14 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.69 0.0 3823.0 1.1052164056186569 13.929356099485728 11.860000610351562 2.1 2.1 1.8 3KM6 True 0.0529999999999999 False False 3KM6_GSH_G 3km6 2009-11-10 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 3km6__1__1.B__1.G_1.H 3km6 1 holo 37 15 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.H B;B 3;2 3km6__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.061250000000005;15.32005;6.732149999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 10 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.M;1.H;1.N A;B;B 5;2;5 1.B_51_50;1.B_66_65;1.B_65_64;1.B_64_63;1.B_44_43;1.B_52_51;1.B_13_12 1.A_94_92;1.A_98_96;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103 15.0 2.99 18.0 1.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2'] ['55', '677', '439', '439', '367', '928'] ['87.66', '92.80', '85.70', '84.72', '58.54', '17.48'] ['27.89', '26.06', '29.73', '29.39', '18.57', '6.95'] ['16.56', '4.25', '0.71', '0.63', '7.28', '0.27'] ['0.00', '0.30', '3.64', '4.56', '0.27', '4.31'] ['118.59', '-62.97', '-9.30', '169.14', '-135.76', '-156.44'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.52', '8.55'] ['1.40', '1.40'] ['CB1,CA1,C1', 'O12,C1,O11', 'O32,C3,CA3'] ['93', '7200', '303'] ['110.30', '124.09', '112.74'] ['2.38', '2.27', '3.47'] ['0.18', '0.00', '0.42'] ['2.11', '-2.35', '2.37'] ['115.31', '118.75', '120.97'] ['HG13'] ['2.03'] ['0.40'] ['20'] yes ['CA1'] ['WRONG HAND'] Fail GSH -583209 191 1FHE__B__GSH 1.0 A 300.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;13;12;15;9;10;12;9;8;9;9;8;13;8;10;7;8;6;9;9;9;9;5;13;9;15 12;14;8;4;8;12;11;14;8;9;11;8;7;8;8;7;12;7;9;6;7;5;8;8;8;8;4;12;8;14 12;14;8;4;8;12;11;14;8;9;11;8;7;8;8;7;12;7;9;6;7;5;8;8;8;8;4;12;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FHE_A:TYR.6-.;1FHE_A:TRP.7-.;1FHE_A:LEU.9-.;1FHE_A:GLY.11-.;1FHE_A:LEU.12-.;1FHE_A:TYR.32-.;1FHE_A:ARG.37-.;1FHE_A:TRP.40-.;1FHE_A:MET.41-.;1FHE_A:LYS.44-.;1FHE_A:PHE.45-.;1FHE_A:LEU.51-.;1FHE_A:PRO.52-.;1FHE_A:ASN.53-.;1FHE_A:LEU.54-.;1FHE_A:PRO.55-.;1FHE_A:TYR.56-.;1FHE_A:THR.65-.;1FHE_A:GLN.66-.;1FHE_A:SER.67-.;1FHE_A:VAL.68-.;1FHE_A:ALA.69-.;1FHE_A:ILE.70-.;1FHE_A:MET.71-.;1FHE_A:MET.99-.;1FHE_A:ILE.103-.;1FHE_A:GLY.106-.;1FHE_A:TYR.110-.;1FHE_A:ASN.203-.;1FHE_A:TRP.205-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72 24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125 24.945000648498535;24.720001220703125;24.720001220703125;25.170000076293945;25.170000076293945;27.889999389648438;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;25.170000076293945;27.889999389648438;24.720001220703125;24.720001220703125;27.889999389648438;29.119999885559082;29.989999771118164;27.889999389648438;31.399999618530273 False 20.0 20.0 0.0 0.149362564086914 0.1570627689361572 3.0 0.354 0.237 63.56 9.43 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.99 1810.0 3.992916452521361 43.84303323919602 40.369998931884766 3.0 3.0 ? 1FHE False 0.1169999999999999 1FHE_GSH_B 1fhe 1997-07-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.4 3.0 1fhe__1__1.A_2.A__1.B 1fhe 1 artifact 20 8 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 1.B A 2 1fhe__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 99.6787;96.87550000000002;47.55005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 8 1.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 2.A_100_99;1.A_37_36;1.A_67_66;1.A_44_43;1.A_54_53;1.A_53_52;1.A_40_39 1.A_6_5;1.A_7_6;1.A_12_11;1.A_37_36;1.A_40_39;1.A_41_40;1.A_44_43;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_99_98;1.A_103_102;1.A_110_109;2.A_96_95;2.A_100_99 16.0 1.93 18.0 2.6 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,N2,CA2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '1831', '3314', '117', '116', '1624', '285'] ['66.62', '43.93', '28.72', '48.43', '42.96', '59.55', '40.21', '49.10'] ['29.02', '24.95', '6.51', '21.54', '7.53', '6.98', '5.56', '35.37'] ['7.36', '6.24', '1.14', '0.04', '26.35', '44.68', '11.22', '3.74'] ['2.38', '4.26', '0.27', '2.20', '0.00', '0.00', '0.00', '3.16'] ['150.82', '-89.32', '34.33', '69.44', '-106.86', '120.53', '45.97', '43.45'] ['CB1,CG1', 'CG1,CD1', 'OE1,CD1', 'O2,C2', 'CB2,SG2', 'O31,C3', 'O32,C3'] ['3419', '2693', '10000', '10000', '136', '9832', '9831'] ['1.52', '1.51', '1.23', '1.23', '1.81', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.02', '0.00', '0.00'] ['-2.11', '-3.89', '3.15', '3.43', '-2.65', '2.31', '2.22'] ['1.46', '1.44', '1.29', '1.30', '1.76', '1.29', '1.38'] ['CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '29', '372', '2669', '1899', '34', '85', '3515', '655', '303', '9832'] ['110.30', '113.84', '113.04', '122.02', '122.95', '111.28', '109.76', '120.45', '121.37', '112.74', '123.30'] ['2.38', '2.33', '2.23', '1.83', '1.69', '1.43', '2.06', '2.10', '2.48', '3.47', '2.49'] ['0.72', '1.05', '6.35', '0.24', '0.01', '3.43', '0.32', '0.02', '0.16', '0.09', '0.09'] ['-2.07', '-2.21', '6.76', '-4.07', '2.38', '4.52', '3.46', '-3.29', '2.45', '2.09', '-3.67'] ['105.37', '108.69', '128.14', '114.57', '126.97', '117.74', '116.90', '113.53', '127.43', '120.00', '114.16'] ['HG13', 'HG13', 'CG1', 'CG1', 'HG12'] ['1.38', '2.15', '2.15', '2.78', '2.09'] ['0.86', '0.53', '0.58', '0.45', '0.53'] ['6', '88', '61', '162', '91'] yes ['CA1'] ['WRONG HAND'] GSH -583210 192 1FHE__B__GSH 1.0 A 300.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.04;19.04;19.04;20.64;20.64;20.64;20.64;20.64;20.64;20.64;20.64;20.64;70.13;70.13;70.13;41.95;41.95;41.95;41.95;41.95;41.95;41.95;41.95;41.95;41.95;41.95;2.0;2.0;2.0;46.32;46.32;46.32;46.32;46.32;21.76;21.76;21.76;28.06;54.16;54.16;54.16;14.65;14.65;14.65;14.65;14.65;37.97;37.97;37.97;70.77;70.77;70.77;70.77;70.77;70.77;70.77;70.77;70.77;15.75;15.75;15.75;83.23;83.23;83.23;83.23;83.23;83.23;83.23;83.23;42.4;42.4;42.4;47.82;47.82;47.82;47.82;47.82;47.82;47.82;47.82;47.82;47.82;47.82;39.32;39.32;39.32;62.09;62.09;62.09;62.09;62.09;26.3;26.3;26.3;23.57;23.57;23.57;23.57;23.57;23.57;21.6;21.6;21.6;51.68;51.68;51.68;51.68;51.68;51.68;51.68;51.68;2.0;2.0;2.0;32.95;32.95;32.95;32.95;32.95;31.03;31.03;31.03;29.99;29.99;29.99;29.99;27.89;27.89;27.89;31.4;31.4;31.4;31.4;31.4;28.25;28.25;28.25;25.17;25.17;25.17;25.17;25.17;10.75;10.75;10.75;6.78;6.78;6.78;6.78;24.12;24.12;24.12;22.61;22.61;22.61;22.61;22.61;22.61;22.61;22.61;22.61;36.9;36.9;36.9;29.53;29.53;29.53;29.53;44.79;44.79;44.79;32.49;32.49;32.49;32.49;32.49;32.49;29.9;29.9;29.9;43.78;43.78;43.78;4.4;4.4;4.4;15.2;15.2;15.2;15.2;40.72;40.72;40.72;64.26;64.26;6.91;6.91;6.91;7.06;7.06;7.06;7.06;7.06;12.93;12.93;12.93;25.39;25.39;25.39;25.39;25.39;27.69;27.69;27.69;24.41;24.41;24.41;24.41;24.41;43.32;43.32;43.32;32.97;32.97;32.97;32.97;32.97;100.0;100.0;100.0;49.89;100.0;100.0;100.0;60.23;60.23;60.23;60.23;60.23;60.23;60.23;60.23;60.23;27.07;27.07;27.07;40.07;40.07;40.07;40.07;40.07;76.37;76.37;76.37;47.0;47.0;47.0;47.0;47.0;47.0;47.0;47.0;47.0;47.0;47.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;13;12;15;9;10;12;9;8;9;9;8;13;8;10;7;8;6;9;9;9;9;5;13;9;15 12;14;8;4;8;12;11;14;8;9;11;8;7;8;8;7;12;7;9;6;7;5;8;8;8;8;4;12;8;14 12;14;8;4;8;12;11;14;8;9;11;8;7;8;8;7;12;7;9;6;7;5;8;8;8;8;4;12;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FHE_A:TYR.6-.;1FHE_A:TRP.7-.;1FHE_A:LEU.9-.;1FHE_A:GLY.11-.;1FHE_A:LEU.12-.;1FHE_A:TYR.32-.;1FHE_A:ARG.37-.;1FHE_A:TRP.40-.;1FHE_A:MET.41-.;1FHE_A:LYS.44-.;1FHE_A:PHE.45-.;1FHE_A:LEU.51-.;1FHE_A:PRO.52-.;1FHE_A:ASN.53-.;1FHE_A:LEU.54-.;1FHE_A:PRO.55-.;1FHE_A:TYR.56-.;1FHE_A:THR.65-.;1FHE_A:GLN.66-.;1FHE_A:SER.67-.;1FHE_A:VAL.68-.;1FHE_A:ALA.69-.;1FHE_A:ILE.70-.;1FHE_A:MET.71-.;1FHE_A:MET.99-.;1FHE_A:ILE.103-.;1FHE_A:GLY.106-.;1FHE_A:TYR.110-.;1FHE_A:ASN.203-.;1FHE_A:TRP.205-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72;24.72 24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125 24.945000648498535;24.720001220703125;24.720001220703125;25.170000076293945;25.170000076293945;27.889999389648438;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;24.720001220703125;25.170000076293945;27.889999389648438;24.720001220703125;24.720001220703125;27.889999389648438;29.119999885559082;29.989999771118164;27.889999389648438;31.399999618530273 False 20.0 20.0 0.0 0.149362564086914 0.1570627689361572 3.0 0.354 0.237 63.56 9.43 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.99 1810.0 3.992916452521361 43.84303323919602 40.369998931884766 3.0 3.0 ? 1FHE False 0.1169999999999999 1FHE_GSH_B 1fhe 1997-07-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.4 3.0 1fhe__1__1.A_2.A__2.B 1fhe 1 artifact 20 8 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 2.B A 2 1fhe__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 96.87550000000002;99.6787;26.979950000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 8 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 1.A;2.A A;A 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P31670 2.A_44_43;2.A_53_52;2.A_67_66;2.A_54_53;2.A_37_36;2.A_40_39;1.A_100_99 1.A_96_95;1.A_100_99;2.A_6_5;2.A_7_6;2.A_12_11;2.A_37_36;2.A_40_39;2.A_41_40;2.A_44_43;2.A_52_51;2.A_53_52;2.A_54_53;2.A_55_54;2.A_65_64;2.A_66_65;2.A_67_66;2.A_68_67;2.A_99_98;2.A_103_102;2.A_110_109 16.0 1.93 18.0 2.6 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,N2,CA2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '1831', '3314', '117', '116', '1624', '285'] ['66.62', '43.93', '28.72', '48.43', '42.96', '59.55', '40.21', '49.10'] ['29.02', '24.95', '6.51', '21.54', '7.53', '6.98', '5.56', '35.37'] ['7.36', '6.24', '1.14', '0.04', '26.35', '44.68', '11.22', '3.74'] ['2.38', '4.26', '0.27', '2.20', '0.00', '0.00', '0.00', '3.16'] ['150.82', '-89.32', '34.33', '69.44', '-106.86', '120.53', '45.97', '43.45'] ['CB1,CG1', 'CG1,CD1', 'OE1,CD1', 'O2,C2', 'CB2,SG2', 'O31,C3', 'O32,C3'] ['3419', '2693', '10000', '10000', '136', '9832', '9831'] ['1.52', '1.51', '1.23', '1.23', '1.81', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.02', '0.00', '0.00'] ['-2.11', '-3.89', '3.15', '3.43', '-2.65', '2.31', '2.22'] ['1.46', '1.44', '1.29', '1.30', '1.76', '1.29', '1.38'] ['CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '29', '372', '2669', '1899', '34', '85', '3515', '655', '303', '9832'] ['110.30', '113.84', '113.04', '122.02', '122.95', '111.28', '109.76', '120.45', '121.37', '112.74', '123.30'] ['2.38', '2.33', '2.23', '1.83', '1.69', '1.43', '2.06', '2.10', '2.48', '3.47', '2.49'] ['0.72', '1.05', '6.35', '0.24', '0.01', '3.43', '0.32', '0.02', '0.16', '0.09', '0.09'] ['-2.07', '-2.21', '6.76', '-4.07', '2.38', '4.52', '3.46', '-3.29', '2.45', '2.09', '-3.67'] ['105.37', '108.69', '128.14', '114.57', '126.97', '117.74', '116.90', '113.53', '127.43', '120.00', '114.16'] ['HG13', 'HG13', 'CG1', 'CG1', 'HG12'] ['1.38', '2.15', '2.15', '2.78', '2.09'] ['0.86', '0.53', '0.58', '0.45', '0.53'] ['6', '88', '61', '162', '91'] yes ['CA1'] ['WRONG HAND'] GSH -584594 1129 5LOL__B__GSH 0.913 0.137 34.85 0.99 20.0 1.0 A 301.0 B 2.0 . True 0.117;0.102;0.317;0.21;0.151;0.15;0.129;0.118;0.13;0.144;0.171;0.199;0.291;0.2;0.204;0.173;0.115;0.119;0.123;0.13;0.175;0.165;0.159;0.129;0.14;0.155;0.152;0.175;0.154;0.142;0.147;0.131;0.114;0.119 -0.429;-0.435;3.331;1.18;0.357;0.063;0.223;-0.215;-0.119;0.152;0.121;1.113;2.842;1.078;0.869;-0.053;-0.402;-0.261;-0.095;-0.628;0.662;0.586;0.361;-0.027;-0.087;0.334;0.093;0.662;0.162;0.108;0.202;-0.614;-0.383;-0.205 0.937;0.95;0.833;0.886;0.885;0.928;0.977;0.921;0.948;0.968;0.951;0.936;0.45;0.795;0.822;0.921;0.878;0.933;0.948;0.935;0.928;0.927;0.927;0.946;0.931;0.918;0.944;0.95;0.951;0.916;0.956;0.945;0.934;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.27;33.61;36.26;38.27;35.38;33.3;34.77;35.58;38.21;38.79;38.21;50.37;50.7;50.8;52.87;53.85;56.17;58.77;45.95;44.18;43.23;42.55;45.17;47.22;43.56;50.29;40.63;38.37;37.22;39.08;35.25;33.14;36.2;35.21;34.48;33.44;32.72;31.45;29.08;29.89;25.71;25.45;28.21;29.55;26.24;26.23;23.64;22.94;23.64;24.63;26.96;23.83;24.38;22.9;24.46;24.34;25.82;24.4;26.27;28.26;25.33;29.19;22.27;23.33;22.37;20.94;23.22;26.72;21.2;21.81;20.66;20.71;24.41;21.85;22.76;25.69;25.11;19.68;26.54;19.57;20.09;23.6;21.39;21.54;21.52;20.22;59.1;60.77;63.62;60.16;56.05;53.01;55.18;63.41;60.93;59.0;57.13;60.7;64.94;55.2;52.65;52.16;57.56;53.11;54.58;61.62;51.92;48.85;44.37;40.48;37.73;42.87;43.61;45.05;44.51;43.24;36.54;34.43;33.25;31.41;35.71;35.81;34.8;37.75;34.03;34.02;32.04;29.85;32.02;33.52;31.57;31.94;30.93;33.79;33.71;34.53;35.49;30.5;31.71;27.96;26.21;31.14;31.89;31.05;34.68;36.49;25.87;26.7;21.89;21.12;27.76;26.79;24.87;21.75;24.22;24.27;21.62;23.11;22.69;21.9;25.11;27.23;27.57;27.91;25.56;27.72;27.49;27.38;27.61;26.49;25.8;27.54;24.89;26.78;24.23;23.38;27.98;32.5;31.94;41.23;23.7;23.54;24.84;24.26;22.56;19.19;24.69;26.16;26.04;25.5;29.13;37.66;44.12;49.65;23.97;21.75;22.63;23.71;24.23;26.37;24.4;23.46;23.24;23.72;22.37;21.09;23.86;19.28;23.9;28.13;28.42;30.91;29.34;27.66;27.97;26.35;27.01;28.43;24.8;28.61;20.52;22.29;22.49;22.23;20.86;26.01;21.86;21.79;24.63;25.12;23.13;25.64;24.06;28.75;33.38;25.96;25.6;25.12;26.92;25.3;25.89;26.47;25.44;28.79;26.99;32.17;34.44;37.15;36.15;31.52;31.66;28.9;29.57;28.22;27.73;31.26;29.48;30.23;29.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;5;8;9;5;9;7;8;12;7;12;8;8;7;9;10;12;7;5;10;8;8;8;6;9;7;9;8;9;12;7;10;11;15 7;4;7;8;4;8;6;7;11;6;11;7;7;6;8;9;11;6;4;9;7;7;7;5;8;6;8;7;8;11;6;9;10;14 7;4;7;8;4;8;6;7;11;6;11;7;7;6;8;9;11;6;4;9;7;7;7;5;8;6;8;7;8;11;6;9;10;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LOL_A:VAL.13-.;5LOL_A:GLY.14-.;5LOL_A:VAL.18-.;5LOL_A:LEU.19-.;5LOL_A:GLY.20-.;5LOL_A:ASP.21-.;5LOL_A:CYS.22-.;5LOL_A:PRO.23-.;5LOL_A:PHE.24-.;5LOL_A:SER.25-.;5LOL_A:ARG.27-.;5LOL_A:VAL.28-.;5LOL_A:VAL.46-.;5LOL_A:SER.47-.;5LOL_A:ASP.48-.;5LOL_A:LYS.49-.;5LOL_A:PHE.53-.;5LOL_A:SER.57-.;5LOL_A:GLY.60-.;5LOL_A:LYS.61-.;5LOL_A:VAL.62-.;5LOL_A:PRO.63-.;5LOL_A:VAL.64-.;5LOL_A:ALA.73-.;5LOL_A:ASP.74-.;5LOL_A:SER.75-.;5LOL_A:ASP.76-.;5LOL_A:VAL.77-.;5LOL_A:ILE.78-.;5LOL_A:PHE.105-.;5LOL_A:SER.155-.;5LOL_A:LYS.159-.;5LOL_A:HIS.162-.;5LOL_A:TRP.209-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 27.44;25.21;23.82;24.86;26.76;26.32;28.6;31.46;31.75;33.15;35.44;35.64;35.15;37.58;50.03;39.26;42.66;46.43;47.26;48.12 27.440000534057617;25.21000099182129;23.81999969482422;24.85999870300293;26.760000228881836;26.31999969482422;28.600000381469727;31.459999084472656;31.75;33.14999771118164;35.44000244140625;35.63999938964844;35.14999771118164;37.58000183105469;50.029998779296875;39.26000213623047;42.65999984741211;46.43000030517578;47.26000213623047;48.119998931884766 26.100000381469727;26.40499973297119;25.690000534057617;25.690000534057617;24.85999870300293;26.59500026702881;26.700000762939453;26.760000228881836;28.085000038146973;26.760000228881836;28.260000228881836;31.459999084472656;31.730000495910645;29.190000534057617;28.605000495910645;33.75;35.4900016784668;35.64999771118164;43.23500061035156;35.64499855041504 True 20.0 20.0 0.0 0.137678861618042 0.2265682220458984 2.3 0.22 0.21 3.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.38 4.83 1739.0 1.1426261093776036 36.05285465069133 34.380001068115234 2.3 2.2 ? 5LOL True 0.01 False False 5LOL_GSH_B 5lol 2016-08-09 monomeric X-RAY DIFFRACTION TRANSFERASE 4.8 2.3 5lol__1__1.A__1.B 5lol 1 artifact 17 9 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__Q9FRL8 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__Q9FRL8 1.B A 2 5lol__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 3.1626;9.23215;18.227899999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 17 9 1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_61_type:hydrophobic_contacts;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_24_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__Q9FRL8 1.A A 1 215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__Q9FRL8 1.E A 5 1.A_24_17;1.A_49_42;1.A_74_67;1.A_61_54;1.A_62_55;1.A_75_68 1.A_19_12;1.A_21_14;1.A_22_15;1.A_23_16;1.A_24_17;1.A_27_20;1.A_47_40;1.A_49_42;1.A_59_52;1.A_60_53;1.A_61_54;1.A_62_55;1.A_63_56;1.A_73_66;1.A_74_67;1.A_75_68;1.A_76_69 15.0 2.46 12.0 1.64 15.0 ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-4.42', '3.62', '-3.78', '3.78'] ['1.14', '1.41', '1.15', '1.41'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA3,N3,C2'] ['471', '1899', '302'] ['115.83', '122.95', '122.34'] ['1.73', '1.69', '1.44'] ['0.23', '0.07', '0.55'] ['2.65', '-2.65', '-2.85'] ['120.43', '118.48', '118.23'] ['HSG', 'SG2', 'CB2'] ['1.01', '2.79', '2.24'] ['0.90', '0.56', '0.49'] ['0', '2', '4'] Fail GSH -585037 52 7DAY__D__GSH 0.94 0.138 23.94 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.077;0.09;0.069;0.079;0.069;0.065;0.078;0.089;0.089;0.078;0.078;0.082;0.076;0.078;0.069;0.071;0.074;0.066;0.065;0.061;0.062;0.079;0.063;0.103;0.067;0.1;0.065;0.073;0.064;0.055;0.077;0.061;0.1;0.088;0.078;0.08;0.075;0.083;0.073;0.083;0.076;0.076;0.069;0.079;0.067;0.066;0.081;0.073;0.073;0.054;0.065;0.077;0.251 -0.111;0.289;-0.501;-0.483;-0.382;-0.468;-0.181;0.09;-0.31;-0.201;0.129;-0.12;-0.314;-0.328;-0.264;-0.726;-0.543;-0.486;-0.517;-0.602;-0.753;-0.199;-0.502;0.511;-0.424;0.388;-0.72;-0.255;-0.589;-0.663;-0.239;-0.522;0.367;-0.027;-0.328;-0.587;0.035;-0.1;-0.263;-0.413;-0.241;-0.241;-0.35;-0.298;-0.487;-0.69;-0.01;-0.028;-0.301;-0.867;-0.725;-0.517;nan 0.95;0.939;0.971;0.949;0.979;0.959;0.959;0.974;0.966;0.97;0.985;0.966;0.958;0.949;0.95;0.943;0.95;0.947;0.944;0.974;0.958;0.949;0.958;0.921;0.964;0.966;0.975;0.961;0.969;0.985;0.96;0.986;0.971;0.972;0.971;0.946;0.957;0.961;0.97;0.96;0.964;0.968;0.984;0.955;0.972;0.975;0.967;0.951;0.964;0.981;0.975;0.965;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.3118;13.21274;13.09246;14.81076;14.24382;15.88205;19.34373;18.90408;20.55055;24.76373;22.8691;27.29687;14.8305;14.7157;16.76437;14.99205;14.03804;18.74136;19.33313;18.26858;17.67859;22.53313;22.38578;24.56341;12.87206;13.49637;14.0279;13.95646;13.81278;15.38604;15.50766;16.97834;10.80976;12.95631;11.67103;12.9853;14.5016;15.46175;14.87213;16.6398;14.33118;17.08042;16.50607;10.70314;11.44916;12.33926;11.76254;12.38937;15.14695;9.74054;10.32493;10.10975;10.12606;13.53033;12.68445;11.95116;10.45181;10.39553;9.01635;11.90914;15.47981;18.79529;11.05761;10.44359;11.77742;11.44866;12.61518;12.54503;11.7372;13.7779;9.50946;8.79534;10.37253;10.25281;10.88681;11.98665;11.52284;11.68921;12.27496;13.29778;12.72472;9.64295;8.54041;9.1005;11.01638;11.50428;14.52797;11.29412;11.80148;12.74968;12.92711;11.8112;14.08328;16.57728;15.84284;20.55265;17.64525;15.96574;17.83889;17.53868;17.87035;16.23573;18.96299;17.26586;15.45592;18.07178;19.28228;20.52895;17.5384;17.36515;21.02333;23.63111;17.43053;16.30895;19.71321;17.59564;26.00838;25.09849;21.52169;22.82934;17.32066;21.27447;18.90734;22.19666;19.81755;19.05277;21.01758;21.46508;27.32716;20.20502;18.77317;22.80092;22.08424;18.13974;20.35756;19.0181;22.8849;23.43683;22.29503;26.33893;29.7069;32.96887;24.20985;22.98346;26.38531;24.84142;23.67625;27.86757;26.78336;24.51425;23.69416;22.23336;20.97169;25.96806;18.68517;20.94079;17.76299;20.0145;18.75511;19.12967;21.02531;20.43924;19.05127;17.34622;16.39818;18.90897;18.60796;19.05763;18.10542;16.40337;17.09722;17.63309;18.50346;19.12863;23.99468;25.67584;24.41105;19.02494;21.12346;16.4549;18.03828;17.63086;18.9274;18.77159;22.6926;24.62163;22.94929;16.95797;15.62414;14.66438;15.17796;18.72981;19.27846;12.24673;11.47354;13.87966;14.33008;14.11095;16.27355;16.84275;12.6618;11.8401;11.99464;13.67139;12.48427;12.09725;12.09526;13.43286;11.93669;13.81367;15.60164;12.57052;15.06002;16.37436;13.03351;12.94956;12.88641;13.99816;12.23579;13.96875;14.21955;17.18538;12.11471;11.32387;15.79258;15.25558;15.32945;14.23677;17.19016;11.57584;11.19614;10.92041;11.01098;12.22594;13.36623;14.1122;14.6582;9.83117;11.33772;11.91823;12.77396;13.18665;11.71828;9.17235;9.27181;11.05261;11.13979;10.36302;11.34326;14.63187;13.53295;14.81575;14.42416;11.09518;10.12977;11.44126;12.00856;11.79377;9.18218;10.54789;12.15511;11.9902;9.76457;10.32987;11.53309;13.09946;10.29631;10.26464;10.50989;10.99519;9.21697;9.93449;11.9822;12.66521;9.19133;8.798;7.92036;10.62455;10.30648;9.52681;11.82937;11.95721;9.51699;9.38823;9.62914;11.70502;9.47755;11.68868;13.64766;15.00043;17.07637;10.04952;12.81458;14.45534;20.81275;13.32043;24.58898;10.56943;11.70484;12.98521;13.32789;14.80887;24.48102;8.74654;7.985;10.79293;10.60271;9.77889;11.82956;12.44537;14.3387;14.32363;14.15939;17.26984;9.82916;10.33197;9.74426;11.19496;8.38237;11.5464;12.08529;13.73048;16.76609;18.98171;18.07363;10.65189;13.53081;12.92023;13.34571;14.31401;18.27587;9.63744;9.13003;10.15409;11.16069;10.05224;12.6876;8.69303;9.05372;8.76542;9.20997;9.17248;12.28996;11.10998;12.34601;11.91903;14.58843;14.12132;12.60992;16.08411;17.04313;15.77345;11.78723;13.23777;13.41191;12.23062;13.72678;15.445;15.76521;15.80767;9.70927;9.73909;11.18261;11.40306;8.9051;14.47352;14.26517;14.09033;10.49144;11.93125;12.50497;10.93981;12.16042;11.1878;12.89171;13.68565;13.23571;13.79024;14.26366;12.58632;13.36771;14.24323;19.70628;13.3276;23.68363;13.16449;12.65486;12.52784;13.57432;17.36546;24.52822;11.17123;13.36112;12.82996;12.68708;11.19367;12.24295;15.8502;15.24766;18.16693;16.19174;16.01747;9.91944;10.44856;12.45442;12.2809;10.33913;12.3856;10.87067;12.58887;15.7619;18.39677;16.23924;10.69536;10.77649;14.02864;13.11721;12.55643;14.28332;15.68304;13.98173;15.98959;15.99255;17.1448;31.81809;37.70748;51.71676;47.71452;41.43037;50.98158;55.61801;44.84828;37.16611;50.77519;38.98899;41.55325;46.76494;34.86878;33.96889;34.35937;43.55493;43.88815;38.12405;51.35717;47.95465;32.49222;47.86179;50.93083 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;. 13;13;9;12;7;8;8;8;12;7;7;8;9;9;5;10;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;7;8;9;9;9;12;7;7;12;12;12;24 12;12;8;11;6;7;7;7;11;6;6;7;8;8;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;7;8;8;8;11;6;6;11;11;11;24 12;12;8;11;6;7;7;7;11;6;6;7;8;8;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;7;8;8;8;11;6;6;11;11;11;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DAY_A:TYR.16-.;7DAY_A:TYR.17-.;7DAY_A:ASP.18-.;7DAY_A:ARG.20-.;7DAY_A:SER.21-.;7DAY_A:PRO.22-.;7DAY_A:PRO.23-.;7DAY_A:VAL.24-.;7DAY_A:ARG.25-.;7DAY_A:SER.26-.;7DAY_A:CYS.27-.;7DAY_A:VAL.43-.;7DAY_A:ASN.44-.;7DAY_A:LEU.45-.;7DAY_A:GLY.48-.;7DAY_A:GLU.49-.;7DAY_A:GLN.50-.;7DAY_A:PHE.51-.;7DAY_A:PHE.55-.;7DAY_A:ASN.59-.;7DAY_A:GLN.61-.;7DAY_A:HIS.62-.;7DAY_A:SER.63-.;7DAY_A:VAL.64-.;7DAY_A:PRO.65-.;7DAY_A:THR.66-.;7DAY_A:LEU.74-.;7DAY_A:THR.75-.;7DAY_A:ASP.76-.;7DAY_A:SER.77-.;7DAY_A:HIS.78-.;7DAY_A:ALA.79-.;7DAY_A:ILE.80-.;7DAY_A:LEU.81-.;7DAY_A:LEU.109-.;7DAY_A:GLU.112-.;7DAY_A:CYS.113-.;7DAY_A:SER.114-.;7DAY_A:PHE.117-.;7DAY_A:ARG.118-.;7DAY_A:SER.121-.;7DAY_A:SER.172-.;7DAY_A:THR.176-.;7DAY_A:LEU.215-.;7DAY_B:ASN.107-.;7DAY_B:LEU.110-.;7DAY_B:PHE.111-.;7DAY_B:CYS.113-.;7DAY_B:SER.114-.;7DAY_B:PHE.115-.;7DAY_B:ARG.118-.;7DAY_B:ARG.119-.;7DAY_C:H1X..-. 0.0 0.0 2.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 22.42868;18.61769;16.62327;16.57798;17.53221;21.18062;24.3694;27.3269;25.46084;23.51574;22.57269;24.54157;18.13426;20.10532;27.30002;31.27619;24.36201;35.45453;25.68149;35.81797 22.428680419921875;18.617691040039062;16.623271942138672;16.577980041503906;17.532211303710938;21.180620193481445;24.369400024414062;27.326900482177734;25.460838317871094;23.51573944091797;22.572690963745117;24.54157066345215;18.134260177612305;20.105318069458008;27.300018310546875;31.27618980407715;24.362009048461914;35.454532623291016;25.681489944458008;35.81796646118164 13.647660255432129;14.240089416503906;13.828779697418213;14.100640296936035;13.320429801940918;14.66438102722168;15.708360195159912;16.957969665527344;18.275869369506836;17.269840240478516;18.33631992340088;19.041285514831543;18.139741897583008;16.900360107421875;15.773448944091797;23.193060874938965;22.572690963745117;22.98345947265625;22.8293399810791;23.51573944091797 False 20.0 20.0 0.0 0.2624955177307129 1.3440322875976562 1.48 0.2045 0.1822 4.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.74 2.91 4202.0 1.2414385904820548 22.168156662487306 18.902698516845703 1.48 1.48 3.98 7DAY True 0.0222999999999999 False True 7DAY_GSH_D 7day 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.48 7day__1__1.A_1.B__1.C_1.D 7day 1 holo 45 18 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.C;1.D A;A 2;3 7day__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 19.5881;-4.3542000000000005;6.8645499999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 10 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.I;1.C A;A 5;2 1.A_77_67;1.A_50_40;1.A_76_66;1.A_117_107;1.A_64_54;1.A_78_68;1.A_62_52;1.B_114_104 1.A_20_10;1.A_21_11;1.A_22_12;1.A_23_13;1.A_45_35;1.A_50_40;1.A_51_41;1.A_61_51;1.A_62_52;1.A_63_53;1.A_64_54;1.A_65_55;1.A_75_65;1.A_76_66;1.A_77_67;1.A_78_68;1.A_112_102;1.A_113_103;1.A_117_107;1.B_110_100;1.B_114_104;1.B_118_108;1.B_119_109 15.0 2.37 18.0 1.58 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.76'] ['19.71'] ['0.25'] ['4.39'] ['135.80'] ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['2.24', '6.43', '-2.28', '5.84'] ['1.55', '1.47', '1.18', '1.46'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.97', '1.84'] ['-2.61', '-4.40'] ['107.76', '109.25'] Pass GSH -585039 54 7DAY__G__GSH 0.957 0.099 19.17 1.0 20.0 1.0 B 503.0 G 3.0 . True 0.08;0.081;0.068;0.075;0.083;0.062;0.083;0.068;0.071;0.069;0.082;0.107;0.079;0.093;0.066;0.087;0.067;0.076;0.092;0.082;0.064;0.064;0.081;0.083;0.141;0.069;0.089;0.072;0.065;0.072;0.068;0.075;0.074;0.072;0.069;0.082;0.085;0.085;0.092;0.068;0.08;0.094;0.073;0.073;0.062;0.065;0.071;0.085;0.082;0.096;0.263 -0.238;-0.238;-0.422;0.035;-0.1;-0.613;-0.413;-0.673;-0.295;-0.501;-0.431;0.382;-0.159;0.15;-0.601;-0.344;-0.422;0.066;0.18;-0.208;-0.37;-0.718;-0.01;0.054;1.569;-0.448;-0.28;-0.337;-0.462;-0.42;-0.402;-0.207;-0.449;-0.279;-0.501;-0.12;-0.081;0.066;0.114;-0.63;-0.268;-0.37;-0.028;-0.301;-0.613;-0.725;-0.341;-0.06;-0.04;0.214;nan 0.968;0.974;0.971;0.957;0.961;0.975;0.96;0.963;0.957;0.976;0.943;0.928;0.949;0.924;0.979;0.968;0.975;0.978;0.962;0.958;0.965;0.971;0.931;0.939;0.895;0.962;0.943;0.958;0.971;0.973;0.966;0.977;0.974;0.972;0.971;0.984;0.946;0.974;0.969;0.984;0.977;0.922;0.951;0.964;0.973;0.975;0.947;0.941;0.951;0.917;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.30591;10.56247;10.42456;9.55284;13.29259;16.32637;16.43385;18.06416;9.22571;8.95883;9.12604;10.71557;10.63495;12.0414;12.0452;15.23323;8.65526;9.00486;9.08598;10.2161;9.73774;11.0976;10.72887;11.15899;13.58297;13.39904;14.8992;10.04952;12.81458;14.45534;20.81275;13.32043;24.58898;10.56943;11.70484;12.98521;13.32789;14.80887;24.48102;10.76592;11.01748;11.07602;10.35147;11.5485;10.27763;12.18901;11.57297;12.90883;12.42874;11.98981;9.82916;10.33197;9.74426;11.19496;8.38237;11.5464;12.08529;13.73048;16.76609;18.98171;18.07363;9.81998;9.67865;10.40442;11.42927;8.36634;11.0103;12.94734;12.80567;12.15459;13.73922;15.89665;10.82076;11.85248;11.53928;12.08328;13.43298;11.96046;13.41163;13.38853;13.74642;14.15405;14.93177;17.13547;10.15429;11.68378;12.46187;11.43633;13.35415;14.28194;13.39533;15.36698;12.61581;12.47958;13.10782;14.06648;16.7647;13.95682;18.2463;17.38354;18.298;20.71595;17.45196;11.30663;12.20723;11.01267;12.42524;12.16545;16.18455;10.75076;10.67084;11.82988;12.6463;13.61976;14.56614;11.66933;10.65496;10.51441;11.06468;12.13297;12.73386;21.69489;14.86729;10.30527;9.3441;10.95703;10.87122;9.15618;12.16421;13.38846;10.24745;9.91223;10.64984;12.052;10.94635;12.08374;13.05719;12.41888;12.41409;16.44935;14.96028;9.15093;10.03029;11.33279;12.49359;12.19289;17.77277;11.861;11.5855;13.49756;12.41679;11.24112;13.38138;11.9582;12.23388;15.39371;16.18162;13.70058;15.39306;14.32447;15.51948;16.87102;19.44361;22.45987;19.75367;18.39971;22.81843;16.37864;20.91193;18.91902;17.48518;22.27136;16.08954;16.7994;18.25055;19.56515;17.08656;15.77476;20.14313;18.09952;18.6457;20.68755;20.9235;22.45475;26.98962;22.48968;22.57721;24.3067;22.36673;20.68034;22.03142;22.14518;21.56712;23.17383;20.09784;19.20805;19.44104;16.38237;16.72253;18.05345;15.42734;18.23493;15.74315;23.9426;22.38423;27.59707;29.78785;29.05266;35.74745;32.81363;25.44819;20.77805;17.40134;14.28488;15.09146;19.12971;16.41129;14.14673;16.85025;13.47354;13.53248;14.50531;16.24988;13.41651;15.35917;19.40765;25.4464;20.97213;16.02659;17.97163;15.14208;17.087;18.06749;17.3078;19.99424;18.15065;22.37956;19.38139;12.93082;15.05418;12.1237;13.35777;15.89852;15.69597;11.39742;8.08737;13.33933;12.95397;9.88373;12.50442;12.13607;10.82913;10.61224;10.68215;11.41314;10.04487;10.65277;11.79656;10.47416;9.7443;11.1334;11.8569;11.54796;13.10014;13.2569;12.50966;10.35259;12.23604;11.33453;12.41965;15.69216;16.90255;17.07155;11.9727;12.75769;11.71735;13.9588;15.38454;15.19072;16.42603;9.96311;10.03511;11.97956;11.01866;11.98163;11.39922;13.57192;15.0709;10.08065;9.08131;10.33234;11.13727;9.98324;11.70125;9.64067;9.40413;11.27385;12.14186;10.69956;10.6179;14.0672;14.46187;17.26673;16.67332;11.3746;11.51239;12.05388;13.02862;15.15408;9.5407;9.86385;11.15108;12.30548;9.47354;11.07301;11.56643;10.78073;10.15803;10.62314;12.94154;13.32353;10.77108;10.0613;12.19963;12.49699;11.84708;9.96776;12.48386;11.47622;11.80993;11.12544;13.50465;12.69578;10.98301;11.75655;12.99991;15.29292;13.31674;16.70438;19.17506;16.97247;20.03601;12.58632;13.36771;14.24323;19.70628;13.3276;23.68363;13.16449;12.65486;12.52784;13.57432;17.36546;24.52822;11.49056;10.52326;12.37098;11.68036;12.23814;13.18391;14.7795;14.48832;14.42519;15.53775;14.81709;9.91944;10.44856;12.45442;12.2809;10.33913;12.3856;10.87067;12.58887;15.7619;18.39677;16.23924;11.91816;13.12859;14.7768;16.51719;14.19521;16.93557;11.21002;13.33479;13.86178;13.1346;14.81888;17.80762;11.15907;11.90518;10.55756;14.16137;13.20055;13.45491;12.26916;19.52961;16.98611;17.01279;21.77817;14.78615;21.35196;18.2465;18.98616;35.84298;31.03256;52.49442;58.29849;53.00395;46.81543;53.05515;56.36214;48.65563;60.17259;50.25995;51.45032;54.3817;27.55974;24.6087;29.8597;30.9269;35.84147;46.48471;47.0851;54.55995;38.53705;30.65947;49.84828 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;7;7;12;12;12;13;9;12;7;8;8;8;12;7;7;8;9;5;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;7;8;9;24 8;8;11;6;6;11;11;11;12;8;11;6;7;7;7;11;6;6;7;8;4;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;7;8;24 8;8;11;6;6;11;11;11;12;8;11;6;7;7;7;11;6;6;7;8;4;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;7;8;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DAY_A:ASN.107-.;7DAY_A:LEU.110-.;7DAY_A:PHE.111-.;7DAY_A:CYS.113-.;7DAY_A:SER.114-.;7DAY_A:PHE.115-.;7DAY_A:ARG.118-.;7DAY_A:ARG.119-.;7DAY_B:TYR.17-.;7DAY_B:ASP.18-.;7DAY_B:ARG.20-.;7DAY_B:SER.21-.;7DAY_B:PRO.22-.;7DAY_B:PRO.23-.;7DAY_B:VAL.24-.;7DAY_B:ARG.25-.;7DAY_B:SER.26-.;7DAY_B:CYS.27-.;7DAY_B:VAL.43-.;7DAY_B:LEU.45-.;7DAY_B:GLY.48-.;7DAY_B:GLN.50-.;7DAY_B:PHE.51-.;7DAY_B:PHE.55-.;7DAY_B:LEU.56-.;7DAY_B:ASN.59-.;7DAY_B:GLN.61-.;7DAY_B:HIS.62-.;7DAY_B:SER.63-.;7DAY_B:VAL.64-.;7DAY_B:PRO.65-.;7DAY_B:THR.66-.;7DAY_B:LEU.74-.;7DAY_B:THR.75-.;7DAY_B:ASP.76-.;7DAY_B:SER.77-.;7DAY_B:HIS.78-.;7DAY_B:ALA.79-.;7DAY_B:ILE.80-.;7DAY_B:LEU.81-.;7DAY_B:LEU.109-.;7DAY_B:GLU.112-.;7DAY_B:CYS.113-.;7DAY_B:SER.114-.;7DAY_B:PHE.117-.;7DAY_B:ARG.118-.;7DAY_B:SER.121-.;7DAY_B:SER.172-.;7DAY_B:THR.176-.;7DAY_B:LEU.215-.;7DAY_F:H1X..-. 0.0 0.0 1.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 17.95353;16.71345;15.26694;16.35411;13.30159;18.01391;20.41758;21.493;21.20803;17.61046;15.55773;16.61653;16.19624;15.76886;21.83653;19.46627;17.8323;31.2602;28.44737;22.04491 17.953529357910156;16.713451385498047;15.266940116882324;16.354106903076172;13.301589965820312;18.0139102935791;20.417579650878906;21.493000030517578;21.208030700683594;17.61046028137207;15.557729721069336;16.616531372070312;16.19624137878418;15.768860816955566;21.836530685424805;19.466270446777344;17.832300186157227;31.26020050048828;28.447370529174805;22.044910430908203 13.33361005783081;13.571920394897461;13.348549842834473;13.316740036010742;13.142025470733643;14.794184684753418;14.779499053955078;15.338094711303711;16.354106903076172;15.732415676116943;17.086559295654297;17.992770195007324;16.75642681121826;15.537749290466309;15.557729721069336;19.873955726623535;19.659409523010254;19.753671646118164;19.873955726623535;19.753671646118164 False 20.0 20.0 0.0 0.2345485687255859 1.3440322875976562 1.48 0.2045 0.1822 4.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.74 2.91 4202.0 1.2414385904820548 22.168156662487306 18.902698516845703 1.48 1.48 3.98 7DAY True 0.0222999999999999 False True 7DAY_GSH_G 7day 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.48 7day__1__1.A_1.B__1.F_1.G 7day 1 holo 45 18 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.G B;B 2;3 7day__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 8.084349999999999;4.764799999999999;20.614700000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 10 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.J;1.F B;B 5;2 1.B_76_66;1.B_78_68;1.B_64_54;1.B_50_40;1.B_77_67;1.B_75_65;1.B_62_52;1.A_114_104 1.A_110_100;1.A_114_104;1.A_118_108;1.A_119_109;1.B_20_10;1.B_21_11;1.B_22_12;1.B_23_13;1.B_24_14;1.B_45_35;1.B_50_40;1.B_51_41;1.B_61_51;1.B_62_52;1.B_63_53;1.B_64_54;1.B_65_55;1.B_75_65;1.B_76_66;1.B_77_67;1.B_78_68;1.B_112_102;1.B_113_103;1.B_117_107 15.0 2.36 18.0 1.64 23.0 ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['2.27', '6.37', '-2.26', '5.87'] ['1.55', '1.47', '1.18', '1.46'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '114.19', '112.74'] ['2.33', '1.12', '3.47'] ['1.73', '2.34', '0.06'] ['-2.50', '-4.84', '2.05'] ['108.00', '108.76', '119.85'] Pass GSH -585136 151 7DAZ__C__GSH 0.949 0.087 29.49 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.065;0.082;0.081;0.061;0.067;0.066;0.083;0.076;0.07;0.076;0.081;0.102;0.061;0.071;0.056;0.076;0.118;0.069;0.073;0.078;0.057;0.074;0.063;0.064;0.073;0.064;0.068;0.067;0.063;0.072;0.061;0.117;0.086;0.086;0.098;0.057;0.07;0.062;0.064;0.063;0.066;0.073;0.08;0.084;0.077;0.053;0.072;0.082;0.072;0.064;0.085 -0.68;-0.562;-0.292;-0.661;-0.539;-0.731;-0.546;-0.137;-0.627;-0.558;-0.261;0.244;-0.976;-0.715;-0.961;-0.401;0.542;-0.57;-0.417;-0.598;-0.728;-0.427;-0.809;-0.6;-0.409;-0.872;-0.517;-0.646;-0.638;-0.448;-0.64;0.529;-0.296;-0.296;-0.432;-0.693;-0.569;-0.895;-0.696;-0.638;-0.561;-0.636;-0.373;-0.348;-0.373;-0.81;-0.513;-0.562;-0.729;nan;nan 0.969;0.949;0.946;0.974;0.968;0.976;0.953;0.978;0.95;0.953;0.931;0.957;0.943;0.949;0.959;0.932;0.846;0.968;0.96;0.928;0.947;0.961;0.973;0.98;0.979;0.969;0.968;0.958;0.955;0.964;0.958;0.939;0.945;0.97;0.947;0.964;0.971;0.967;0.97;0.972;0.971;0.958;0.965;0.967;0.957;0.96;0.928;0.944;0.948;0.976;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.43;25.94;29.08;26.9;28.54;27.74;28.82;28.66;27.08;28.13;25.79;27.88;28.12;29.98;27.06;29.79;32.58;34.01;30.88;26.21;24.21;23.85;24.77;26.0;29.47;22.89;22.33;25.75;25.64;26.38;23.21;26.18;23.94;25.57;25.68;25.15;25.36;31.8;25.0;23.63;25.62;25.15;25.12;25.5;26.16;25.53;24.92;26.19;27.08;26.05;26.03;27.37;27.92;28.56;25.91;29.81;29.58;26.17;23.74;25.38;27.11;26.35;27.39;32.11;30.78;35.9;30.87;31.51;32.75;29.52;29.75;30.3;30.69;34.94;29.87;33.44;33.73;32.9;34.01;33.3;37.63;35.41;32.17;39.41;44.54;37.46;45.21;46.21;51.62;33.27;37.12;35.91;33.87;36.13;36.26;33.38;35.32;36.83;30.39;39.58;36.41;45.04;31.21;32.81;38.2;35.38;30.62;32.92;34.84;35.2;32.73;35.05;40.83;40.6;45.87;34.12;39.33;38.05;36.53;35.06;42.53;33.63;39.86;37.98;34.61;37.69;36.74;39.35;35.78;35.57;35.95;34.15;34.61;37.24;43.38;38.53;41.59;39.55;46.39;40.63;36.83;34.98;34.41;31.36;32.1;31.42;35.6;32.02;29.36;36.69;35.53;32.15;32.5;33.2;49.82;38.39;29.22;29.94;34.43;32.99;34.32;31.99;35.76;38.99;38.63;33.13;31.08;28.98;33.26;32.11;35.33;34.38;34.6;37.67;34.81;29.12;28.88;27.6;27.14;29.44;31.48;25.8;28.11;27.48;28.8;26.92;31.68;30.43;24.63;26.37;29.0;27.28;25.05;23.25;24.46;25.33;27.24;29.67;30.14;26.97;28.17;28.05;31.04;25.64;28.68;27.96;26.31;27.54;30.66;27.65;25.59;26.29;23.17;28.04;30.58;26.93;33.56;27.73;26.14;24.45;25.56;23.17;26.16;25.73;27.82;23.34;22.6;25.64;24.55;26.03;25.93;23.34;24.4;24.89;23.98;24.72;22.67;28.77;23.97;28.32;27.56;22.88;24.2;25.87;27.57;27.84;25.18;21.33;24.44;28.81;26.34;26.36;27.21;26.47;24.38;25.15;25.3;26.68;26.93;25.02;25.04;26.72;23.89;20.39;24.92;22.58;22.36;23.89;25.22;23.72;21.98;21.25;28.02;28.43;23.17;27.79;30.15;29.55;32.82;24.76;25.75;29.64;34.94;29.94;40.45;20.57;20.9;23.21;23.65;23.0;25.82;26.12;26.93;28.37;30.54;29.92;22.15;19.14;24.36;24.63;23.0;22.68;27.83;28.05;35.28;34.98;36.16;22.04;19.97;24.18;27.42;21.45;25.98;26.29;26.94;25.0;22.72;25.74;23.78;23.95;26.99;23.36;23.51;24.52;26.09;24.45;23.07;25.17;29.51;24.67;27.65;29.45;27.01;30.37;25.1;29.98;27.2;28.13;27.98;26.38;31.85;27.79;30.15;32.37;26.17;23.82;27.08;26.61;23.01;24.54;24.88;30.17;25.36;25.3;26.57;28.78;25.3;24.52;28.56;27.21;30.08;31.04;28.96;27.12;26.57;31.11;31.01;32.27;39.09;25.56;24.37;30.15;28.22;30.54;27.57;31.93;31.76;34.4;28.03;34.65;24.27;26.82;25.57;26.38;29.1;32.54;30.24;30.84;38.05;38.34;35.56;28.48;27.9;29.3;30.3;28.38;29.48;32.33;36.6;35.84;38.16;38.35;47.38;42.51;40.17;32.56;35.58;29.33;29.46;29.8;41.81;44.79;29.75;37.48;29.74;32.47;48.44;31.52;36.4;37.35;34.31;33.94;34.32;31.95;40.08;34.87;36.69;29.91;42.25;34.83;36.37;41.83;35.52;36.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;. 9;12;7;8;8;8;12;7;8;9;12;5;10;10;12;12;9;9;8;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;9;7;8;9;9;9;12;7;12;12;12;16;16 8;11;6;7;7;7;11;6;7;8;11;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;7;8;8;8;11;6;11;11;11;16;16 8;11;6;7;7;7;11;6;7;8;11;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;7;8;8;8;11;6;11;11;11;16;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DAZ_A:ASP.18-.;7DAZ_A:ARG.20-.;7DAZ_A:SER.21-.;7DAZ_A:PRO.22-.;7DAZ_A:PRO.23-.;7DAZ_A:VAL.24-.;7DAZ_A:ARG.25-.;7DAZ_A:CYS.27-.;7DAZ_A:VAL.43-.;7DAZ_A:LEU.45-.;7DAZ_A:PHE.46-.;7DAZ_A:GLY.48-.;7DAZ_A:GLU.49-.;7DAZ_A:GLN.50-.;7DAZ_A:PHE.51-.;7DAZ_A:PHE.55-.;7DAZ_A:LEU.56-.;7DAZ_A:ASN.59-.;7DAZ_A:PRO.60-.;7DAZ_A:GLN.61-.;7DAZ_A:HIS.62-.;7DAZ_A:SER.63-.;7DAZ_A:VAL.64-.;7DAZ_A:PRO.65-.;7DAZ_A:THR.66-.;7DAZ_A:LEU.74-.;7DAZ_A:THR.75-.;7DAZ_A:ASP.76-.;7DAZ_A:SER.77-.;7DAZ_A:HIS.78-.;7DAZ_A:ALA.79-.;7DAZ_A:ILE.80-.;7DAZ_A:LEU.81-.;7DAZ_A:LEU.109-.;7DAZ_A:GLU.112-.;7DAZ_A:CYS.113-.;7DAZ_A:PHE.117-.;7DAZ_A:ARG.118-.;7DAZ_A:ASP.120-.;7DAZ_A:SER.172-.;7DAZ_A:THR.176-.;7DAZ_A:LEU.215-.;7DAZ_B:ASN.107-.;7DAZ_B:LEU.110-.;7DAZ_B:PHE.111-.;7DAZ_B:CYS.113-.;7DAZ_B:PHE.115-.;7DAZ_B:ARG.118-.;7DAZ_B:ARG.119-.;7DAZ_D:H29..-.;7DAZ_E:H29..-. 0.0 0.0 4.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 27.64;30.25;24.01;27.09;25.64;29.31;29.79;30.12;29.93;26.68;27.11;28.15;27.46;27.19;29.69;31.42;29.82;39.98;37.01;31.59 27.64000129699707;30.25;24.010000228881836;27.09000015258789;25.64000129699707;29.309999465942383;29.790000915527344;30.1200008392334;29.93000030517578;26.68000030517578;27.110000610351562;28.149999618530273;27.459999084472656;27.190000534057617;29.690000534057617;31.420000076293945;29.81999969482422;39.980003356933594;37.0099983215332;31.59000015258789 27.100000381469727;27.165000915527344;26.96500015258789;26.539999961853027;27.100000381469727;27.6200008392334;27.81999969482422;28.84000015258789;29.440000534057617;28.8799991607666;29.459999084472656;30.1850004196167;30.1200008392334;28.8799991607666;28.140000343322754;32.1099967956543;33.26000213623047;33.62999725341797;34.02499961853027;34.14999771118164 False 20.0 20.0 0.0 0.2919418811798095 1.3004026412963867 1.64 0.2218 0.1919 2.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.74 0.45 4076.0 1.0250706712617634 34.801625786204376 32.79999923706055 1.64 1.64 2.14 7DAZ True 0.0299 False True 7DAZ_GSH_C 7daz 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.64 7daz__1__1.A_1.B__1.C_1.D_1.E 7daz 1 holo 50 17 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.C;1.D;1.E A;A;A 2;3;3 7daz__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -9.8482;4.5196000000000005;-7.038449999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.E;1.I A;A 3;4 1.A_77_67;1.A_50_40;1.A_76_66;1.A_117_107;1.A_64_54;1.A_75_65;1.A_78_68;1.A_62_52;1.B_114_103 1.A_20_10;1.A_21_11;1.A_22_12;1.A_23_13;1.A_24_14;1.A_45_35;1.A_50_40;1.A_51_41;1.A_61_51;1.A_62_52;1.A_63_53;1.A_64_54;1.A_65_55;1.A_75_65;1.A_76_66;1.A_77_67;1.A_78_68;1.A_112_102;1.A_113_103;1.A_117_107;1.B_110_99;1.B_114_103;1.B_118_107 15.0 2.34 18.0 1.57 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.14', '76.67'] ['12.70', '38.48'] ['4.40', '6.49'] ['2.56', '2.59'] ['-84.91', '158.72'] ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['2.22', '6.24', '-2.32', '5.83'] ['1.55', '1.47', '1.18', '1.46'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '29', '34', '34'] ['113.38', '113.84', '111.28', '114.19'] ['3.41', '2.33', '1.43', '1.12'] ['0.14', '2.00', '0.48', '1.76'] ['2.07', '-2.62', '-2.02', '-4.33'] ['120.42', '107.74', '108.41', '109.33'] ['SG2'] ['2.60'] ['0.75'] ['0'] Pass GSH -585139 154 7DAZ__F__GSH 0.969 0.069 27.89 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.064;0.098;0.072;0.057;0.069;0.062;0.066;0.065;0.07;0.057;0.051;0.058;0.076;0.08;0.066;0.086;0.074;0.078;0.075;0.063;0.073;0.085;0.164;0.09;0.074;0.067;0.083;0.102;0.092;0.059;0.066;0.07;0.087;0.092;0.083;0.074;0.067;0.09;0.053;0.066;0.082;0.063;0.079;0.097;0.078;0.086 -0.659;0.018;-0.513;-0.693;-0.597;-0.895;-0.829;-0.68;-0.762;-0.754;-0.864;-0.722;-0.47;-0.596;-0.43;-0.209;-0.61;-0.225;-0.648;-0.765;-0.485;-0.284;0.843;-0.112;-0.427;-0.705;-0.213;0.222;-0.139;-0.713;-0.663;-0.504;-0.168;0.059;-0.38;-0.61;-0.793;-0.549;-0.81;-0.681;-0.562;-0.638;-0.278;-0.008;nan;nan 0.969;0.946;0.97;0.964;0.967;0.967;0.947;0.971;0.963;0.971;0.978;0.965;0.963;0.959;0.986;0.969;0.944;0.91;0.966;0.963;0.964;0.965;0.91;0.958;0.967;0.965;0.978;0.98;0.968;0.977;0.954;0.965;0.961;0.983;0.963;0.957;0.972;0.939;0.96;0.969;0.944;0.958;0.945;0.949;0.965;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.51;23.51;25.4;24.93;25.33;22.99;25.04;25.72;22.49;23.48;20.67;24.62;21.15;27.21;27.9;27.96;22.74;20.72;25.52;24.09;21.16;20.8;19.89;23.91;25.02;23.37;25.35;24.76;25.75;29.64;34.94;29.94;40.45;21.36;20.47;24.19;23.64;25.59;20.48;22.59;24.57;23.55;26.05;25.81;22.15;19.14;24.36;24.63;23.0;22.68;27.83;28.05;35.28;34.98;36.16;22.69;21.27;26.82;22.52;22.12;23.58;24.11;25.92;25.48;25.14;28.08;22.67;25.23;26.55;25.77;24.41;28.82;25.14;26.27;26.52;24.45;31.91;26.54;23.86;25.59;26.31;26.87;31.01;28.11;27.6;25.82;23.85;27.24;24.94;23.16;27.03;24.29;25.6;24.12;25.07;26.34;27.79;23.13;22.52;25.75;29.6;27.2;26.54;34.26;29.69;22.87;21.78;24.98;24.28;24.41;23.6;22.52;22.96;26.07;26.43;26.38;24.05;30.39;25.46;32.71;31.25;31.77;34.94;23.14;23.39;26.71;27.43;24.62;27.25;24.25;26.39;27.29;24.76;22.97;25.12;25.03;24.51;24.35;26.62;29.45;26.55;25.41;26.01;32.34;29.41;28.97;27.78;31.19;26.26;24.27;28.78;29.97;25.11;27.33;30.36;28.99;30.38;31.23;34.97;38.95;39.74;28.84;32.49;37.31;31.6;32.32;39.54;35.58;33.8;31.15;29.97;29.44;32.83;29.74;27.64;25.82;28.94;27.92;26.57;31.62;30.03;26.63;27.22;27.5;26.89;25.74;26.92;28.19;28.67;25.42;26.17;28.19;42.86;35.3;62.86;54.47;25.09;28.63;28.9;26.82;27.97;32.31;28.34;32.68;30.24;30.82;24.85;22.51;26.62;24.31;26.65;29.58;25.21;21.81;25.08;25.61;22.73;25.99;24.21;21.71;21.06;20.95;22.47;23.75;24.27;22.66;22.43;20.76;24.11;26.97;22.35;24.95;25.36;22.44;23.93;22.27;23.39;23.86;24.1;26.69;27.73;23.05;25.15;22.79;26.36;22.04;26.16;27.12;21.91;20.25;21.23;24.17;22.61;24.38;24.84;26.67;20.58;20.45;23.81;23.98;24.56;25.09;21.88;22.95;25.39;27.01;24.12;26.13;28.33;26.08;27.96;28.13;23.35;22.43;23.03;24.91;24.36;21.27;21.28;24.66;26.15;22.33;21.4;22.52;25.88;21.18;23.56;28.86;25.92;23.33;24.75;23.28;28.27;24.55;21.13;24.69;23.81;25.63;23.34;26.69;26.28;26.76;26.03;26.71;30.07;24.67;28.65;34.96;31.65;37.93;27.12;26.57;31.11;31.01;32.27;39.09;26.17;24.76;22.88;26.46;23.9;27.02;26.84;30.92;29.38;29.75;27.2;24.27;26.82;25.57;26.38;29.1;32.54;30.24;30.84;38.05;38.34;35.56;28.65;26.27;26.54;29.49;25.87;33.27;26.24;26.97;27.79;28.78;28.83;31.94;29.71;25.94;25.06;25.28;26.4;25.27;24.01;26.08;27.68;36.53;36.44;31.79;33.43;29.84;29.63;29.17;29.4;36.81;35.22;33.51;34.86;27.85;34.31;46.51;31.88;29.51;33.69;31.62;30.27;31.9;32.92;35.0;41.67;35.34;31.8;41.34;32.1;34.14;36.2;35.61;34.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;A;B;A;B;.;.;.;.;. 9;9;12;7;12;12;12;9;12;7;8;8;8;12;7;8;9;5;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;8;9;16;16 8;8;11;6;11;11;11;8;11;6;7;7;7;11;6;7;8;4;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;7;8;16;16 8;8;11;6;11;11;11;8;11;6;7;7;7;11;6;7;8;4;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;7;8;16;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DAZ_A:ASN.107-.;7DAZ_A:LEU.110-.;7DAZ_A:PHE.111-.;7DAZ_A:CYS.113-.;7DAZ_A:PHE.115-.;7DAZ_A:ARG.118-.;7DAZ_A:ARG.119-.;7DAZ_B:ASP.18-.;7DAZ_B:ARG.20-.;7DAZ_B:SER.21-.;7DAZ_B:PRO.22-.;7DAZ_B:PRO.23-.;7DAZ_B:VAL.24-.;7DAZ_B:ARG.25-.;7DAZ_B:CYS.27-.;7DAZ_B:VAL.43-.;7DAZ_B:LEU.45-.;7DAZ_B:GLY.48-.;7DAZ_B:GLN.50-.;7DAZ_B:PHE.51-.;7DAZ_B:PHE.55-.;7DAZ_B:ASN.59-.;7DAZ_B:GLN.61-.;7DAZ_B:HIS.62-.;7DAZ_B:SER.63-.;7DAZ_B:VAL.64-.;7DAZ_B:PRO.65-.;7DAZ_B:THR.66-.;7DAZ_B:LEU.74-.;7DAZ_B:THR.75-.;7DAZ_B:ASP.76-.;7DAZ_B:SER.77-.;7DAZ_B:HIS.78-.;7DAZ_B:ALA.79-.;7DAZ_B:ILE.80-.;7DAZ_B:LEU.81-.;7DAZ_B:LEU.109-.;7DAZ_B:GLU.112-.;7DAZ_B:CYS.113-.;7DAZ_B:PHE.117-.;7DAZ_B:ARG.118-.;7DAZ_B:SER.172-.;7DAZ_B:THR.176-.;7DAZ_B:LEU.215-.;7DAZ_G:H29..-.;7DAZ_H:H29..-. 0.0 0.0 5.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 29.79;26.9;24.73;24.96;28.11;27.77;23.55;30.22;25.83;24.74;27.04;29.14;25.82;26.37;28.78;25.01;26.12;34.99;31.71;36.22 29.790000915527344;26.899999618530273;24.73000144958496;24.959999084472656;28.110000610351562;27.770000457763672;23.549999237060547;30.220001220703125;25.829999923706055;24.740001678466797;27.040000915527344;29.14000129699707;25.81999969482422;26.369998931884766;28.780000686645508;25.010000228881836;26.1200008392334;34.9900016784668;31.71000099182129;36.220001220703125 26.609999656677246;26.540000915527344;26.244999885559082;25.374999046325684;26.35999870300293;26.59500026702881;26.364998817443848;26.744999885559082;27.1200008392334;26.6200008392334;27.200000762939453;27.200000762939453;26.549999237060547;26.635000228881836;26.869999885559082;29.065000534057617;28.969999313354492;29.14000129699707;29.479999542236328;29.34000015258789 False 20.0 20.0 0.0 0.2533292770385742 1.3004026412963867 1.64 0.2218 0.1919 2.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.74 0.45 4076.0 1.0250706712617634 34.801625786204376 32.79999923706055 1.64 1.64 2.14 7DAZ True 0.0299 False True 7DAZ_GSH_F 7daz 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.64 7daz__1__1.A_1.B__1.F_1.G_1.H 7daz 1 holo 51 18 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.F;1.G;1.H B;B;B 2;3;3 7daz__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -20.78915;-5.546850000000001;-21.218799999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 10 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0;Pfam__PF13410,Pfam__PF02798,UniProt__Q7JYX0 1.J;1.H B;B 4;3 1.B_76_65;1.B_78_67;1.B_64_53;1.B_50_39;1.B_77_66;1.B_117_106;1.B_62_51;1.A_114_104 1.A_110_100;1.A_114_104;1.A_118_108;1.B_20_9;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106 15.0 2.28 18.0 1.68 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['677', '117', '116', '843'] ['118.54', '22.44', '76.65', '45.70'] ['49.16', '12.62', '38.45', '18.94'] ['0.54', '4.72', '6.53', '0.13'] ['4.58', '1.71', '2.59', '4.39'] ['-25.72', '-85.23', '158.69', '133.98'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.98', '-2.31', '5.78'] ['1.46', '1.18', '1.46'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '366', '34', '303'] ['113.84', '111.28', '116.54', '114.19', '112.74'] ['2.33', '1.43', '2.02', '1.12', '3.47'] ['2.36', '1.13', '0.17', '2.46', '0.07'] ['-2.77', '-2.47', '2.00', '-4.95', '2.09'] ['107.38', '107.77', '120.58', '108.64', '119.99'] ['SG2'] ['2.65'] ['0.70'] ['1'] Pass GSH -591660 54 4KDY__C__GSH 0.872 0.146 27.66 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.074;0.088;0.081;0.097;0.084;0.139;0.104;0.071;0.09;0.33;0.18;0.152;0.072;0.077;0.058;0.072;0.078;0.072;0.122;0.119;0.075;0.118;0.115;0.104;0.137;0.111;0.073;0.092;0.082;0.125;0.067;0.069;0.077;0.059;0.132;0.104;0.152;0.075;0.115;0.093;0.084;0.062;0.058;0.075;0.042;0.077;0.252 -0.203;0.0;-0.141;0.181;0.042;0.555;0.541;-0.45;0.033;5.168;1.847;0.823;-0.42;-0.203;-0.841;-0.509;-0.24;-0.578;0.683;0.63;-0.179;0.937;0.786;-0.215;1.532;0.356;-0.301;-0.228;-0.093;0.35;-0.487;-0.326;-0.358;-0.811;1.582;-0.215;1.241;-0.333;0.708;0.221;-0.123;-0.613;-0.74;-0.552;-0.835;-0.13;nan 0.961;0.974;0.982;0.973;0.985;0.978;0.98;0.962;0.928;0.697;0.904;0.867;0.955;0.982;0.977;0.957;0.97;0.966;0.988;0.97;0.978;0.965;0.974;0.979;0.974;0.951;0.954;0.955;0.963;0.863;0.95;0.966;0.944;0.955;0.97;0.985;0.841;0.975;0.876;0.913;0.94;0.967;0.96;0.947;0.986;0.97;0.622 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.75;16.05;15.9;15.1;16.52;17.73;17.92;17.63;18.49;18.76;19.16;21.06;16.56;15.72;15.07;14.58;15.85;16.0;15.54;15.61;15.63;14.65;16.79;17.96;15.82;16.75;16.04;15.74;18.39;22.14;14.44;14.16;13.73;13.38;14.76;12.77;12.62;12.34;12.8;12.51;12.28;12.55;12.29;12.57;12.87;12.33;12.74;12.88;13.29;13.72;13.19;13.82;13.55;19.41;20.09;21.1;20.09;20.84;21.49;21.5;20.14;20.31;20.98;21.52;20.51;20.86;21.05;20.87;49.99;50.43;48.62;49.76;51.04;47.03;43.95;41.36;44.22;44.57;44.46;35.65;32.82;27.87;26.67;34.81;37.17;39.56;42.26;41.29;23.84;20.89;19.11;19.8;20.93;20.96;21.35;17.25;16.84;16.71;17.01;17.2;17.18;17.48;16.88;16.83;16.93;17.35;18.1;18.54;18.52;18.96;18.22;16.82;16.73;19.25;21.35;22.2;22.31;15.89;16.05;14.94;14.61;17.63;19.26;18.29;14.27;13.98;13.55;13.39;14.43;15.02;15.93;15.98;17.5;12.92;13.08;12.47;13.01;13.9;13.33;12.66;13.13;12.53;12.61;14.6;16.31;19.56;20.1;12.31;12.75;13.05;13.33;13.44;12.62;12.35;12.7;13.26;12.16;12.5;12.35;12.87;12.08;12.17;12.56;13.22;12.14;12.67;13.18;13.0;12.4;12.72;12.88;13.08;12.66;12.91;13.13;13.64;14.23;13.03;12.81;12.7;12.61;12.99;13.05;14.0;12.34;12.4;12.39;12.38;12.36;12.76;15.4;11.64;12.82;14.16;13.89;14.87;15.44;17.83;13.63;14.3;14.42;14.61;15.2;16.4;16.93;17.72;18.95;14.31;14.82;15.72;16.46;14.65;14.81;14.72;17.82;18.35;18.87;21.01;19.18;19.79;20.45;25.02;19.68;18.85;20.11;20.5;19.43;21.64;22.22;23.92;23.74;22.23;22.87;22.33;23.04;24.17;22.75;22.16;21.63;22.24;23.51;24.4;25.4;24.83;20.47;19.81;20.21;20.42;18.92;19.09;19.18;12.87;12.94;12.98;12.88;12.61;12.59;12.68;12.69;12.8;12.8;12.74;14.04;12.32;12.29;12.87;12.8;12.94;12.83;12.74;14.37;12.89;13.72;15.37;14.57;15.73;17.95;21.47;25.2;23.53;25.46;25.15;12.39;12.67;13.39;12.61;12.77;13.35;13.39;13.67;15.44;16.49;18.45;21.96;16.65;16.62;16.07;16.86;17.92;18.77;18.44;17.09;19.04;19.1;19.81;21.81;23.45;27.59;26.21;16.07;16.89;16.61;16.94;17.57;18.7;19.98;19.1;21.18;20.15;20.65;16.43;16.14;16.19;15.73;16.02;16.73;17.37;16.76;17.6;17.95;18.78;18.05;18.51;18.54;18.36;20.24;21.76;23.49;24.79;26.58;27.42;28.48;17.35;17.4;17.58;17.99;18.63;18.8;18.36;19.2;19.91;47.67;48.79;47.7;49.04;49.6;49.59;53.88;57.29;61.14;59.28;46.0;41.38;41.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;B;A;.;.;.;.;.;.;.;.;. 13;7;7;7;6;12;8;8;9;9;7;10;8;8;8;9;8;10;7;9;6;9;9;10;8;9;7;10;8;10;9;6;9;8;13;10;11;9;5;8;9;12;12;12;5;6;13 12;6;6;6;5;11;7;7;8;5;6;9;7;7;7;8;7;9;6;8;5;8;8;9;7;8;6;9;7;9;8;5;8;7;12;9;10;8;4;7;8;11;11;11;4;5;13 12;6;6;6;5;11;7;7;8;5;6;9;7;7;7;8;7;9;6;8;5;8;8;9;7;8;6;9;7;9;8;5;8;7;12;9;10;8;4;7;8;11;11;11;4;5;13 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KDY_A:TYR.30-.;4KDY_A:SER.33-.;4KDY_A:SER.34-.;4KDY_A:SER.35-.;4KDY_A:ALA.36-.;4KDY_A:ARG.38-.;4KDY_A:VAL.39-.;4KDY_A:VAL.55-.;4KDY_A:LEU.57-.;4KDY_A:MET.73-.;4KDY_A:SER.74-.;4KDY_A:GLN.75-.;4KDY_A:VAL.76-.;4KDY_A:PRO.77-.;4KDY_A:VAL.78-.;4KDY_A:LEU.90-.;4KDY_A:VAL.91-.;4KDY_A:GLN.92-.;4KDY_A:SER.93-.;4KDY_A:MET.94-.;4KDY_A:ALA.95-.;4KDY_A:ILE.96-.;4KDY_A:LEU.97-.;4KDY_A:GLU.125-.;4KDY_A:VAL.127-.;4KDY_A:ASN.128-.;4KDY_A:SER.129-.;4KDY_A:GLN.132-.;4KDY_A:PRO.133-.;4KDY_A:GLN.135-.;4KDY_A:ASN.136-.;4KDY_A:ALA.137-.;4KDY_A:LEU.138-.;4KDY_A:VAL.139-.;4KDY_A:TYR.189-.;4KDY_B:GLU.125-.;4KDY_B:HIS.126-.;4KDY_B:ASN.128-.;4KDY_B:GLY.130-.;4KDY_B:THR.131-.;4KDY_B:MET.134-.;4KDY_B:PHE.157-.;4KDY_B:PHE.158-.;4KDY_B:ARG.161-.;4KDY_B:GLY.162-.;4KDY_B:ALA.165-.;4KDY_D:CIT..-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 18.89;18.57;17.46;17.08;17.22;20.44;22.42;25.37;26.23;28.55;30.66;33.09;34.59;31.13;29.86;33.38;35.13;36.52;39.29;37.4 18.889999389648438;18.56999969482422;17.459999084472656;17.079999923706055;17.220001220703125;20.440000534057617;22.420000076293945;25.369998931884766;26.23000144958496;28.549999237060547;30.65999984741211;33.09000015258789;34.59000015258789;31.130001068115234;29.85999870300293;33.380001068115234;35.12999725341797;36.52000045776367;39.290000915527344;37.400001525878906 14.720000267028809;15.369999885559082;15.010000228881836;14.474999904632568;15.820000648498535;15.989999771118164;17.220001220703125;18.56999969482422;18.85999870300293;21.0;23.1899995803833;23.5;23.510000228881836;24.399999618530273;22.585000038146973;22.869998931884766;22.585000038146973;23.44999885559082;22.75;24.59500026702881 False 20.0 20.0 0.0 0.2440583705902099 1.000943899154663 1.5 0.2026 0.1806 3.49 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.42 7.53 3903.0 1.1397892509472736 22.275945981674035 19.38999938964844 1.5 1.5 3.0 4KDY True 0.0219999999999999 False True 4KDY_GSH_C 4kdy 2013-04-25 dimeric X-RAY DIFFRACTION ISOMERASE 5.0 1.5 4kdy__1__1.A_1.B__1.C 4kdy 1 artifact 25 13 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.C A 2 4kdy__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -11.2988;-18.45605;17.871000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_38_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_38_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_94_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_136_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.B_161_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.H;1.I A;B 5;5 1.A_132_111;1.A_38_22;1.A_76_55;1.A_94_73;1.A_93_72;1.A_136_115;1.A_92_71;1.A_128_107;1.B_161_141 1.A_35_19;1.A_38_22;1.A_57_41;1.A_74_53;1.A_75_54;1.A_76_55;1.A_77_56;1.A_91_70;1.A_92_71;1.A_93_72;1.A_94_73;1.A_96_75;1.A_128_107;1.A_132_111;1.A_133_112;1.A_136_115;1.A_137_116;1.A_138_117;1.A_139_118;1.A_189_168;1.B_125_105;1.B_129_109;1.B_130_110;1.B_158_138;1.B_161_141 15.0 0.65 18.0 0.83 23.0 ['CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3'] ['367', '285'] ['61.66', '116.85'] ['27.86', '50.11'] ['0.65', '0.46'] ['0.82', '4.56'] ['146.26', '151.75'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.18'] ['2.21'] ['120.91'] Pass GSH -591663 57 4KDY__F__GSH 0.901 0.113 22.82 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.104;0.093;0.111;0.073;0.064;0.105;0.129;0.097;0.075;0.057;0.15;0.066;0.072;0.082;0.077;0.107;0.097;0.054;0.062;0.095;0.092;0.084;0.077;0.111;0.059;0.136;0.066;0.274;0.222;0.212;0.411;0.338;0.17;0.13;0.107;0.087;0.088;0.109;0.103;0.101;0.073;0.109;0.082;0.108;0.113;0.104;0.121;0.075;0.095;0.071;0.074;0.156;0.054;0.075;0.108;0.158 -0.215;0.077;0.356;-0.301;-0.37;0.507;0.382;0.505;-0.261;-0.726;0.746;-0.442;-0.321;-0.007;-0.035;0.002;0.33;-0.961;-0.624;0.184;0.093;-0.368;-0.633;0.105;-0.708;0.543;-0.4;4.699;1.991;2.291;7.17;5.34;1.647;0.438;0.631;0.018;0.06;0.605;0.511;-0.07;-0.301;0.415;-0.007;0.62;0.726;-0.215;1.051;-0.333;-0.175;-0.336;-0.543;1.218;-0.694;-0.419;0.843;nan 0.979;0.944;0.951;0.954;0.971;0.943;0.834;0.917;0.966;0.967;0.86;0.983;0.975;0.989;0.974;0.979;0.982;0.969;0.954;0.945;0.934;0.931;0.939;0.883;0.969;0.874;0.949;0.844;0.733;0.547;0.568;0.675;0.831;0.865;0.957;0.977;0.976;0.965;0.975;0.984;0.979;0.979;0.979;0.975;0.965;0.985;0.979;0.975;0.964;0.964;0.947;0.844;0.983;0.947;0.977;0.798 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;. 10;11;9;7;5;8;12;13;7;13;12;7;7;6;15;12;8;8;9;9;9;10;10;10;12;10;6;6;12;9;8;9;7;10;8;8;8;9;8;10;7;9;6;9;9;10;8;9;10;8;10;9;6;9;13;6 9;10;8;6;4;7;11;12;6;12;11;6;6;5;14;11;7;7;8;8;8;9;9;9;11;9;5;5;11;5;7;8;6;9;7;7;7;8;7;9;6;8;5;8;8;9;7;8;9;7;9;8;5;8;12;6 9;10;8;6;4;7;11;12;6;12;11;6;6;5;14;11;7;7;8;8;8;9;9;9;11;9;5;5;11;5;7;8;6;9;7;7;7;8;7;9;6;8;5;8;8;9;7;8;9;7;9;8;5;8;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KDY_A:GLU.125-.;4KDY_A:HIS.126-.;4KDY_A:ASN.128-.;4KDY_A:SER.129-.;4KDY_A:GLY.130-.;4KDY_A:THR.131-.;4KDY_A:ARG.161-.;4KDY_B:TYR.28-.;4KDY_B:SER.29-.;4KDY_B:TYR.30-.;4KDY_B:ARG.32-.;4KDY_B:SER.33-.;4KDY_B:SER.34-.;4KDY_B:ALA.36-.;4KDY_B:TRP.37-.;4KDY_B:ARG.38-.;4KDY_B:VAL.39-.;4KDY_B:VAL.55-.;4KDY_B:ASP.56-.;4KDY_B:LEU.57-.;4KDY_B:LEU.58-.;4KDY_B:GLN.60-.;4KDY_B:GLU.61-.;4KDY_B:GLN.62-.;4KDY_B:PHE.63-.;4KDY_B:GLN.64-.;4KDY_B:ALA.65-.;4KDY_B:ALA.69-.;4KDY_B:ARG.70-.;4KDY_B:ASN.71-.;4KDY_B:PRO.72-.;4KDY_B:MET.73-.;4KDY_B:SER.74-.;4KDY_B:GLN.75-.;4KDY_B:VAL.76-.;4KDY_B:PRO.77-.;4KDY_B:VAL.78-.;4KDY_B:LEU.90-.;4KDY_B:VAL.91-.;4KDY_B:GLN.92-.;4KDY_B:SER.93-.;4KDY_B:MET.94-.;4KDY_B:ALA.95-.;4KDY_B:ILE.96-.;4KDY_B:LEU.97-.;4KDY_B:GLU.125-.;4KDY_B:VAL.127-.;4KDY_B:ASN.128-.;4KDY_B:GLN.132-.;4KDY_B:PRO.133-.;4KDY_B:GLN.135-.;4KDY_B:ASN.136-.;4KDY_B:ALA.137-.;4KDY_B:LEU.138-.;4KDY_B:TYR.189-.;4KDY_E:GOL..-. 0.0 0.0 2.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 15.1;15.31;14.8;14.5;15.19;16.47;17.36;19.68;21.2;21.1;23.74;25.92;25.78;24.68;26.22;28.19;30.85;32.28;33.84;34.28 15.100000381469727;15.3100004196167;14.800000190734863;14.5;15.190000534057617;16.469999313354492;17.35999870300293;19.68000030517578;21.200000762939453;21.100000381469727;23.740001678466797;25.920000076293945;25.780000686645508;24.68000030517578;26.220001220703125;28.190000534057617;30.849998474121094;32.28000259399414;33.84000015258789;34.28000259399414 14.279999732971191;14.849999904632568;13.969999313354492;14.800000190734863;13.730000019073486;15.329999923706055;16.309999465942383;17.829999923706055;18.740001678466797;20.6200008392334;21.200000762939453;23.429999351501465;23.600000381469727;19.9399995803833;17.969999313354492;23.600000381469727;23.790000915527344;25.799999237060547;26.64000129699707;25.799999237060547 False 20.0 20.0 0.0 0.2797863483428955 1.000943899154663 1.5 0.2026 0.1806 3.49 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.42 7.53 3903.0 1.1397892509472736 22.275945981674035 19.38999938964844 1.5 1.5 3.0 4KDY True 0.0219999999999999 False True 4KDY_GSH_F 4kdy 2013-04-25 dimeric X-RAY DIFFRACTION ISOMERASE 5.0 1.5 4kdy__1__1.A_1.B__1.F 4kdy 1 artifact 29 21 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.F B 2 4kdy__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -20.278399999999998;-4.3210999999999995;7.5757 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 14 29 21 1.B_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_61_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_128_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_128_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_136_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_35_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_94_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_38_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_38_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_129_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.A;1.B A;B 1;1 242;242 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B8J605 1.H;1.I A;B 5;5 1.B_93_73;1.B_38_18;1.B_61_41;1.B_60_40;1.B_132_112;1.B_75_55;1.B_136_116;1.B_35_15;1.B_128_108;1.B_76_56;1.B_92_72;1.B_94_74;1.B_64_44;1.A_129_108 1.A_125_104;1.A_129_108;1.A_130_109;1.A_161_140;1.B_30_10;1.B_33_13;1.B_34_14;1.B_35_15;1.B_36_16;1.B_38_18;1.B_57_37;1.B_60_40;1.B_61_41;1.B_64_44;1.B_71_51;1.B_74_54;1.B_75_55;1.B_76_56;1.B_77_57;1.B_91_71;1.B_92_72;1.B_93_73;1.B_94_74;1.B_96_76;1.B_128_108;1.B_132_112;1.B_133_113;1.B_136_116;1.B_189_169 15.0 0.77 18.0 0.78 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.38'] ['49.70'] ['0.39'] ['4.73'] ['-24.64'] Pass GSH -598207 26 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__2__1.B__1.I 1y1a 2 artifact 12 4 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 12 4 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K B 4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598208 27 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__2__1.B__1.I 1y1a 2 artifact 12 4 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 12 4 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K B 4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598215 34 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__3__1.B_2.B__1.I 1y1a 3 artifact 14 6 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__3__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 6 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_23_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6;2.B_23_22 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80;2.B_20_19;2.B_23_22 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598216 35 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__3__1.B_2.B__1.I 1y1a 3 artifact 14 6 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__3__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 6 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_23_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6;2.B_23_22 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80;2.B_20_19;2.B_23_22 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598223 42 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__3__1.B_2.B__2.I 1y1a 3 artifact 14 5 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 2.I B 3 1y1a__3__2.I 2 I GSH SMALLMOLECULE cofactor 11 8.0842;67.30479999999999;105.22515000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 5 2.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_7_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;2.B_23_22;2.B_7_6;2.B_41_40;2.B_81_80 1.B_20_19;1.B_23_22;2.B_4_3;2.B_7_6;2.B_8_7;2.B_11_10;2.B_23_22;2.B_26_25;2.B_27_26;2.B_41_40;2.B_42_41;2.B_43_42;2.B_80_79;2.B_81_80 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598224 43 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__3__1.B_2.B__2.I 1y1a 3 artifact 14 5 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 2.I B 3 1y1a__3__2.I 2 I GSH SMALLMOLECULE cofactor 11 8.0842;67.30479999999999;105.22515000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 5 2.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_7_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;2.B_23_22;2.B_7_6;2.B_41_40;2.B_81_80 1.B_20_19;1.B_23_22;2.B_4_3;2.B_7_6;2.B_8_7;2.B_11_10;2.B_23_22;2.B_26_25;2.B_27_26;2.B_41_40;2.B_42_41;2.B_43_42;2.B_80_79;2.B_81_80 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598231 50 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__4__1.B__1.I 1y1a 4 artifact 12 4 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__4__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 12 4 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K B 4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598232 51 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__4__1.B__1.I 1y1a 4 artifact 12 4 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__4__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 12 4 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B B 1 183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K B 4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598236 55 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__5__1.B_2.B__1.I 1y1a 5 artifact 14 6 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__5__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 6 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_23_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6;2.B_23_22 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80;2.B_20_19;2.B_23_22 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598237 56 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__5__1.B_2.B__1.I 1y1a 5 artifact 14 6 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.I B 3 1y1a__5__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.7188;73.13400000000001;118.27685000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 6 1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_7_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_23_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;1.B_8_7;1.B_41_40;1.B_7_6;2.B_23_22 1.B_4_3;1.B_7_6;1.B_8_7;1.B_11_10;1.B_23_22;1.B_26_25;1.B_27_26;1.B_41_40;1.B_42_41;1.B_43_42;1.B_80_79;1.B_81_80;2.B_20_19;2.B_23_22 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598241 60 1Y1A__I__GSH__B 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . B False 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;99.48;98.88;99.08 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1131503582000732 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__5__1.B_2.B__2.I 1y1a 5 artifact 14 5 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 2.I B 3 1y1a__5__2.I 2 I GSH SMALLMOLECULE cofactor 11 8.0842;67.30479999999999;105.22515000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 5 2.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_7_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;2.B_23_22;2.B_7_6;2.B_41_40;2.B_81_80 1.B_20_19;1.B_23_22;2.B_4_3;2.B_7_6;2.B_8_7;2.B_11_10;2.B_23_22;2.B_26_25;2.B_27_26;2.B_41_40;2.B_42_41;2.B_43_42;2.B_80_79;2.B_81_80 2.0 1.3 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '3406', '3314', '117', '285', '285'] ['48.74', '99.65', '99.81', '92.97', '112.02', '112.10'] ['17.17', '52.96', '52.72', '14.08', '44.96', '45.58'] ['10.97', '0.07', '0.05', '10.56', '2.53', '0.87'] ['0.00', '3.32', '3.89', '0.00', '1.75', '3.51'] ['101.87', '-10.40', '169.73', '-159.57', '-144.38', '35.72'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.47'] ['1.74', '1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -598242 61 1Y1A__I__GSH__A 0.453 0.289 103.61 1.0 23.0 1.0 B 601.0 I 3.0 . A True 0.316;0.248;0.201;0.203;0.156;0.167;0.141;0.166;0.123;0.175;0.339;0.324;0.325;0.115;0.178;0.121;0.122;0.179 2.995;1.88;1.015;0.435;0.449;0.389;0.061;0.56;0.096;0.536;3.375;3.28;2.333;-0.276;0.301;-0.228;-0.27;0.118 0.844;0.814;0.932;0.878;0.971;0.973;0.913;0.961;0.906;0.921;0.111;0.769;0.774;0.921;0.956;0.964;0.973;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 113.53;113.78;113.42;113.85;114.23;114.63;100.89;97.81;95.48;95.91;97.82;98.51;98.46;98.74;91.4;87.12;85.02;84.16;86.13;85.58;85.1;86.14;75.19;73.17;70.1;69.43;75.94;79.9;82.71;83.61;82.96;66.41;64.09;62.98;62.49;63.52;65.5;66.14;66.18;67.82;67.5;67.95;69.39;54.16;51.76;48.72;49.54;54.02;56.12;54.86;56.49;59.45;61.41;61.04;60.9;64.08;68.19;69.98;68.59;70.76;70.15;51.0;52.83;56.65;54.96;50.13;48.43;47.02;47.31;46.65;48.89;46.68;59.32;62.36;62.49;62.56;64.4;72.1;66.93;70.84;75.33;73.87;68.6;66.87;65.06;65.65;116.91;114.3;112.36;112.22;114.23;113.96;109.13;105.32;102.8;102.95;105.58;105.35;105.73;105.85;98.91;94.25;89.56;88.85;96.46;99.17;102.14;104.72;105.77;106.28;106.19;83.7;77.11;72.51;71.37;76.98;66.62;61.43;58.4;58.22;60.36;60.31;60.67;60.98;62.33;49.09;47.8;46.11;44.87;47.97;52.69;45.29;44.41;44.66;44.39;41.99;39.45;38.96;39.61;40.7;38.43;39.08;45.58;48.24;46.73;45.17;50.62;56.56;60.66;60.01;64.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;10;13;9;11;12;7;9;7;9;12;6;10;7;12;10 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 6;8;8;9;12;8;10;11;6;8;6;8;11;5;9;6;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Y1A_B:SER.1-.;1Y1A_B:LEU.4-.;1Y1A_B:LEU.5-.;1Y1A_B:GLU.7-.;1Y1A_B:TYR.8-.;1Y1A_B:LEU.11-.;1Y1A_B:HIS.23-.;1Y1A_B:PHE.26-.;1Y1A_B:CYS.27-.;1Y1A_B:LEU.30-.;1Y1A_B:SER.40-.;1Y1A_B:LEU.41-.;1Y1A_B:ARG.42-.;1Y1A_B:ALA.43-.;1Y1A_B:GLN.44-.;1Y1A_B:SER.79-.;1Y1A_B:PHE.80-.;1Y1A_B:GLU.81-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 3.0 False 106.4;106.63;106.59;106.39;106.16;105.91;105.46;105.46;106.3;104.66;103.78;102.74;102.75;103.59;105.31;100.53;99.09;97.77;96.81;96.97 106.4000015258789;106.62999725341797;106.58999633789062;106.38999938964844;106.15999603271484;105.91000366210938;105.45999908447266;105.45999908447266;106.30000305175781;104.65999603271484;103.77999877929688;102.73999786376953;102.75;103.58999633789062;105.31000518798828;100.52999877929688;99.08999633789062;97.7699966430664;96.81000518798828;96.97000122070312 97.81000518798828;98.625;94.25;74.24500274658203;96.45999908447266;98.625;102.73999786376953;98.51000213623047;98.625;98.13999938964844;96.45999908447266;98.45999908447266;99.08999633789062;74.74500274658203;69.38999938964844;97.7699966430664;98.45999908447266;99.80999755859375;99.80999755859375;98.51000213623047 False 20.0 20.0 0.0 0.1126215457916259 0.7846217155456543 2.3 0.2510 0.236 9.85 0.83 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.85 9.29 3259.0 1.982885867983509 55.520752442263856 50.94000053405762 2.3 2.3 2.0 1Y1A True 0.015 False False 1Y1A_GSH_I 1y1a 2004-11-17 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 7.0 2.3 1y1a__5__1.B_2.B__2.I 1y1a 5 artifact 14 5 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 2.I B 3 1y1a__5__2.I 2 I GSH SMALLMOLECULE cofactor 11 8.0842;67.30479999999999;105.22515000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 14 5 2.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_7_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_23_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.B;2.B B;B 1;1 183;183 CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2;CATH__1.10.238.10,SCOP2B__8034017,UniProt__Q99828,UniProt__Q99828-1,UniProt__Q99828-2 1.K;2.K B;B 4;4 1.B_23_22;2.B_23_22;2.B_7_6;2.B_41_40;2.B_81_80 1.B_20_19;1.B_23_22;2.B_4_3;2.B_7_6;2.B_8_7;2.B_11_10;2.B_23_22;2.B_26_25;2.B_27_26;2.B_41_40;2.B_42_41;2.B_43_42;2.B_80_79;2.B_81_80 2.0 1.33 18.0 1.2 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['367', '3406', '3314', '117'] ['48.74', '99.65', '99.81', '92.97'] ['17.17', '52.96', '52.72', '14.08'] ['10.97', '0.07', '0.05', '10.56'] ['0.00', '3.32', '3.89', '0.00'] ['101.87', '-10.40', '169.73', '-159.57'] ['CB2,SG2', 'CA3,C3'] ['136', '303'] ['1.81', '1.51'] ['0.02', '0.02'] ['0.03', '0.00'] ['-3.48', '2.77'] ['1.74', '1.57'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2'] ['3342', '34', '655'] ['111.16', '111.28', '121.37'] ['2.72', '1.43', '2.48'] ['0.00', '1.40', '0.08'] ['2.21', '-2.66', '2.01'] ['117.17', '107.49', '126.35'] Fail GSH -599042 312 4PYR__B__GSH 0.73 0.179 39.95 1.0 20.0 1.0 A 401.0 B 2.0 . True 0.074;0.11;0.112;0.09;0.129;0.101;0.135;0.085;0.073;0.15;0.109;0.128;0.204;0.221;0.494;0.102;0.13;0.081;0.127;0.099;0.059;0.054;0.057;0.101;0.056;0.085;0.11;0.119;0.082 -0.449;0.679;0.781;0.084;1.208;0.261;0.486;-0.108;-0.228;1.84;0.318;0.803;3.544;2.949;6.697;0.281;1.238;-0.141;1.148;0.335;-0.811;-0.989;-0.62;-0.102;nan;-0.379;0.636;0.907;-0.007 0.962;0.949;0.946;0.96;0.948;0.937;0.933;0.895;0.988;0.969;0.902;0.783;0.719;0.64;0.754;0.934;0.964;0.933;0.936;0.945;0.973;0.971;0.964;0.945;0.994;0.937;0.958;0.956;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.16;27.21;25.37;23.75;28.14;31.79;35.23;38.07;24.19;20.38;19.23;19.04;23.14;17.3;16.06;15.88;15.42;15.19;15.52;16.59;21.75;21.67;20.93;21.4;27.24;28.58;23.76;22.43;22.25;24.33;25.67;22.43;26.03;25.39;22.56;24.26;26.72;27.92;28.32;27.16;27.45;31.3;32.27;33.49;38.17;38.13;43.54;51.86;30.24;30.04;34.33;35.76;29.85;27.5;28.49;31.44;18.31;19.81;20.03;19.11;23.91;19.78;20.73;22.81;26.52;20.87;21.24;19.76;19.81;23.61;24.2;27.75;27.77;26.98;30.93;35.98;35.22;37.25;38.39;39.56;44.33;39.4;40.3;43.09;42.53;47.38;49.53;37.49;44.12;37.59;45.64;52.61;54.59;51.59;58.74;61.4;61.98;66.03;65.29;73.74;75.13;70.4;78.82;86.4;83.78;22.98;24.9;22.79;22.25;28.54;37.14;20.95;21.8;20.26;21.26;21.02;21.12;22.78;21.49;21.13;25.31;24.71;24.28;25.67;27.38;25.44;25.81;28.9;31.93;27.35;26.94;29.99;25.17;28.04;26.8;24.76;25.25;31.64;35.1;38.92;38.4;27.01;27.94;21.04;20.05;28.04;28.37;28.6;22.19;22.25;19.3;21.22;23.86;26.16;25.66;31.02;30.2;26.49;25.82;24.89;23.11;30.32;19.1;18.56;19.25;20.19;20.38;22.89;28.68;29.65;32.79;39.63;36.58;18.29;18.27;19.36;19.42;19.55;21.94;25.16;21.97;22.66;20.54;20.64;19.23;22.88;22.65;23.87;26.35;24.8;30.5;26.0;19.08;18.81;19.25;17.44;21.4;23.8;23.96;27.49;16.6;16.08;15.71;16.57;17.54;19.82;20.76;19.74;26.44;24.31;25.05;24.19;24.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;8;8;9;7;12;9;6;9;9;7;8;5;12;7;9;7;9;9;8;10;6;12;9;12;9;9;6 8;5;7;7;8;6;7;8;5;8;8;6;7;4;11;6;8;6;8;8;7;9;5;11;8;11;8;8;5 8;5;7;7;8;6;7;8;5;8;8;6;7;4;11;6;8;6;8;8;7;9;5;11;8;11;8;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PYR_A:LEU.15-.;4PYR_A:ALA.18-.;4PYR_A:VAL.22-.;4PYR_A:PRO.66-.;4PYR_A:LEU.67-.;4PYR_A:SER.68-.;4PYR_A:ARG.69-.;4PYR_A:ILE.72-.;4PYR_A:ALA.85-.;4PYR_A:LEU.86-.;4PYR_A:ASN.87-.;4PYR_A:SER.88-.;4PYR_A:VAL.89-.;4PYR_A:GLY.90-.;4PYR_A:ARG.91-.;4PYR_A:SER.101-.;4PYR_A:LEU.102-.;4PYR_A:SER.103-.;4PYR_A:LEU.104-.;4PYR_A:ILE.105-.;4PYR_A:VAL.106-.;4PYR_A:GLU.107-.;4PYR_A:ALA.133-.;4PYR_A:ARG.137-.;4PYR_A:MSE.222-.;4PYR_A:ARG.249-.;4PYR_A:LEU.250-.;4PYR_A:LEU.253-.;4PYR_A:ALA.289-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 38.1;37.78;36.28;39.6;45.47;36.77;35.67;36.57;34.84;39.56;40.65;44.59;47.15;43.88;47.24;38.98;40.09;42.73;36.61;36.41 38.099998474121094;37.78000259399414;36.28000259399414;39.599998474121094;45.470001220703125;36.77000045776367;35.66999816894531;36.56999969482422;34.84000015258789;39.560001373291016;40.64999771118164;44.59000015258789;47.14999771118164;43.880001068115234;47.2400016784668;38.980003356933594;40.09000015258789;42.72999954223633;36.6099967956543;36.40999984741211 38.39500045776367;36.56999969482422;36.67500114440918;35.2549991607666;36.32000160217285;37.25;36.77000045776367;36.13000297546387;35.099998474121094;35.099998474121094;33.599998474121094;31.93000030517578;34.84000015258789;31.785000801086426;34.34499931335449;30.610000610351562;28.369998931884766;26.799999237060547;25.34999942779541;26.940000534057617 False 20.0 20.0 0.0 0.198469877243042 0.2087442874908447 1.45 0.23 0.19 7.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.37 6.16 2522.0 1.4126693611983616 27.97871317003594 26.32999992370605 1.45 1.45 2.2 4PYR True 0.04 False False 4PYR_GSH_B 4pyr 2014-03-27 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 7.5 1.45 4pyr__1__1.A__1.B 4pyr 1 artifact 16 6 1.A A 1 305 CATH__3.40.50.2300,Pfam__PF04348,UniProt__Q7P0B4 1.A A 1 305 CATH__3.40.50.2300,Pfam__PF04348,UniProt__Q7P0B4 1.B A 2 4pyr__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 34.07765;23.6373;17.051350000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 16 6 1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_137_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_137_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_137_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 305 CATH__3.40.50.2300,Pfam__PF04348,UniProt__Q7P0B4 1.A A 1 305 CATH__3.40.50.2300,Pfam__PF04348,UniProt__Q7P0B4 1.C A 3 1.A_87_86;1.A_104_103;1.A_137_136 1.A_67_66;1.A_69_68;1.A_86_85;1.A_87_86;1.A_88_87;1.A_89_88;1.A_101_100;1.A_102_101;1.A_103_102;1.A_104_103;1.A_105_104;1.A_106_105;1.A_107_106;1.A_137_136;1.A_250_249;1.A_253_252 15.0 1.12 12.0 3.07 15.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['89', '89', '117', '116', '1178', '1624', '348'] ['87.89', '87.52', '42.48', '71.17', '164.01', '164.97', '37.92'] ['33.69', '35.04', '18.57', '27.68', '10.15', '8.88', '14.54'] ['8.03', '8.96', '21.59', '18.77', '1.97', '3.06', '1.62'] ['1.12', '1.12', '0.00', '0.00', '0.34', '0.25', '3.45'] ['153.90', '-25.79', '-24.91', '-146.45', '-8.98', '171.37', '134.53'] ['C2,N3'] ['1637'] ['1.33'] ['0.02'] ['0.00'] ['2.45'] ['1.39'] ['O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['3515', '366', '34', '302', '54'] ['120.45', '116.54', '114.19', '122.34', '110.43'] ['2.10', '2.02', '1.12', '1.44', '1.93'] ['0.21', '1.44', '0.98', '5.42', '1.83'] ['-5.39', '5.33', '-3.63', '6.79', '3.41'] ['109.12', '127.28', '110.11', '132.10', '117.00'] ['CB2', 'SG2', 'SG2', 'OE1', 'HA1', 'HB23', 'HB22', 'HA31', 'HA31', 'HA31'] ['2.33', '2.22', '2.82', '2.18', '2.18', '2.00', '2.00', '2.33', '2.00', '2.00'] ['0.58', '0.98', '0.50', '0.43', '0.43', '0.41', '0.41', '0.58', '0.41', '0.41'] ['9', '0', '13', '24', '24', '30', '29', '9', '29', '30'] Fail GSH -603179 0 4KX4__B__GSH 0.959 0.07 10.09 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.085;0.07;0.082;0.053;0.057;0.053;0.055;0.073;0.054;0.062;0.066;0.054;0.047;0.04;0.069;0.049;0.066;0.064;0.072;0.071;0.061;0.113;0.06;0.068;0.038;0.049;0.05;0.064;0.053;0.076;0.086;0.055;0.062;0.097;0.056;0.059;0.09 -0.326;-0.507;-0.261;-0.81;-0.742;-0.967;-0.751;-0.895;-0.797;-0.924;-0.623;-0.864;-0.982;-1.113;-0.498;-1.084;-1.005;-0.832;-0.574;-0.457;-0.968;0.367;-0.681;-0.873;-1.119;-1.006;-0.931;-0.888;-0.855;-0.558;-0.12;-0.913;-0.793;-0.52;-1.161;-0.916;nan 0.963;0.98;0.969;0.99;0.971;0.977;0.994;0.971;0.99;0.975;0.97;0.974;0.984;0.982;0.966;0.975;0.965;0.966;0.975;0.969;0.979;0.864;0.967;0.969;0.988;0.984;0.967;0.971;0.976;0.961;0.977;0.969;0.969;0.954;0.976;0.974;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.9;5.85;6.52;5.06;3.73;5.94;6.67;8.97;4.57;3.78;5.16;5.84;4.52;5.76;5.36;5.76;6.12;5.86;5.61;8.59;5.26;4.56;5.72;7.11;6.03;5.68;6.11;5.88;6.75;7.55;4.27;5.0;5.04;5.41;4.66;7.97;4.65;6.0;4.99;4.99;5.91;7.74;5.38;5.07;4.08;5.05;4.77;4.75;5.33;6.99;5.93;9.57;7.7;10.56;12.29;4.86;7.34;5.16;5.77;4.85;5.54;3.8;4.81;5.17;6.9;5.65;5.18;7.29;9.5;10.08;5.26;6.98;6.23;7.48;8.2;6.83;5.67;5.54;5.73;4.67;9.54;10.38;16.44;7.36;5.81;5.43;7.88;7.34;7.21;9.81;9.12;6.22;6.69;7.69;9.68;7.85;9.14;9.64;12.42;7.79;8.83;9.51;8.7;8.22;10.33;12.18;10.49;9.71;7.7;9.07;8.98;9.8;7.18;6.69;8.36;8.08;7.44;8.16;7.49;8.48;9.08;7.94;9.28;14.1;13.04;17.41;22.13;14.09;9.49;8.43;8.36;8.53;5.9;7.33;8.47;12.09;12.79;7.22;6.85;9.06;11.28;8.94;12.53;12.76;15.83;12.75;6.1;6.36;6.62;6.03;8.42;10.39;6.43;5.42;5.12;4.35;6.86;5.21;4.67;5.11;5.99;5.45;5.18;5.66;5.19;5.47;7.59;7.71;9.73;11.16;9.29;9.39;12.1;17.39;25.83;5.82;9.12;7.69;7.39;9.01;8.95;12.15;10.7;7.65;6.67;7.66;8.25;9.7;10.34;8.94;11.69;11.66;6.49;5.47;6.0;7.02;7.84;8.21;7.85;8.07;7.62;8.74;10.72;12.63;17.18;14.57;9.06;7.51;8.17;10.33;10.42;13.02;15.7;15.26;6.19;5.98;7.17;8.79;6.26;6.26;8.08;5.88;6.32;7.06;6.52;7.59;7.78;9.49;10.29;12.3;5.49;5.24;5.85;5.9;5.66;7.18;9.69;9.47;6.89;5.75;8.44;7.26;5.99;4.61;6.55;4.99;6.69;7.07;4.34;6.67;6.95;7.65;9.67;7.66;8.71;10.36;13.03;12.17;12.33;14.05;17.24;7.1;5.73;7.81;8.1;6.53;8.27;7.41;8.02;6.53;8.43;7.83;9.9;9.51;10.65;13.15;10.88;18.83;25.2;29.24;16.45;9.24;9.32;10.41;14.51;9.39;9.64;9.51;14.12;17.55;6.02;7.44;7.8;9.41;7.61;8.7;10.33;13.43;17.93;20.22;24.11;19.91;16.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;11;7;8;13;7;10;6;9;9;9;9;6;8;10;10;10;8;8;9;9;8;10;7;9;9;9;9;9;12;13;12;10;10;10;4 8;12;10;6;7;12;6;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;4 8;12;10;6;7;12;6;9;5;8;8;8;8;5;7;9;9;9;7;7;8;8;7;9;6;8;8;8;8;8;11;12;11;9;9;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KX4_A:ILE.7-.;4KX4_A:TYR.8-.;4KX4_A:HIS.10-.;4KX4_A:CYS.11-.;4KX4_A:PRO.12-.;4KX4_A:TYR.13-.;4KX4_A:CYS.14-.;4KX4_A:LYS.16-.;4KX4_A:ALA.17-.;4KX4_A:LEU.34-.;4KX4_A:ASN.35-.;4KX4_A:ASP.36-.;4KX4_A:ASP.37-.;4KX4_A:ALA.38-.;4KX4_A:PRO.41-.;4KX4_A:GLN.47-.;4KX4_A:LYS.48-.;4KX4_A:GLN.49-.;4KX4_A:VAL.50-.;4KX4_A:PRO.51-.;4KX4_A:ILE.52-.;4KX4_A:MET.61-.;4KX4_A:PRO.62-.;4KX4_A:GLU.63-.;4KX4_A:SER.64-.;4KX4_A:MET.65-.;4KX4_A:ASP.66-.;4KX4_A:ILE.67-.;4KX4_A:ASN.100-.;4KX4_A:LEU.104-.;4KX4_A:PHE.107-.;4KX4_A:TYR.123-.;4KX4_A:PHE.124-.;4KX4_A:LYS.127-.;4KX4_A:LYS.128-.;4KX4_A:GLN.176-.;4KX4_C:ACY..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 10.45;8.07;8.92;6.39;11.7;7.89;5.62;6.75;10.91;6.34;6.46;9.47;11.41;9.92;15.52;9.81;11.14;14.92;14.99;15.08 10.449999809265137;8.069999694824219;8.920000076293945;6.390000343322754;11.699999809265137;7.890000343322754;5.619999885559082;6.75;10.90999984741211;6.340000152587891;6.460000038146973;9.469999313354492;11.40999984741211;9.920000076293945;15.520000457763672;9.8100004196167;11.140000343322754;14.920000076293945;14.989999771118164;15.079999923706055 8.585000038146973;7.930000305175781;7.694999933242798;7.659999847412109;7.769999980926514;7.850000381469727;7.739999771118164;7.930000305175781;8.929999828338623;7.340000152587891;7.930000305175781;8.449999332427979;8.115000247955322;6.850000381469727;6.495000123977661;9.295000076293945;9.8100004196167;9.090000629425049;8.699999809265137;9.510000228881836 False 20.0 20.0 0.0 0.2011988162994384 0.2995219230651855 1.6 0.1935 0.1635 1.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.65 0.46 2047.0 1.076157480658987 12.953111937760026 10.56999969482422 1.6 1.6 4.7 4KX4 True 0.03 False True 4KX4_GSH_B 4kx4 2013-05-24 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.9 1.6 4kx4__1__1.A__1.B_1.C 4kx4 1 artifact 27 20 1.A A 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8032647,SCOP2B__8032649,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.A A 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8032647,SCOP2B__8032649,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.B;1.C A;A 2;3 4kx4__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 14.030000000000001;-13.06865;39.623400000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 19 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1.A A 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8032647,SCOP2B__8032649,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.A A 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8032647,SCOP2B__8032649,Pfam__PF13417,Pfam__PF04399,UniProt__P0AC59 1.C;1.D A;A 3;4 1.A_63_62;1.A_64_63;1.A_65_64;1.A_50_49;1.A_49_48;1.A_13_12;1.A_35_34;1.A_127_126;1.A_48_47 1.A_8_7;1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_16_15;1.A_35_34;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_123_122;1.A_127_126;1.A_128_127 16.0 2.33 18.0 1.58 23.0 ['O11,C1,CA1,N1'] ['55'] ['97.50'] ['41.14'] ['0.84'] ['1.82'] ['135.99'] ['O11,C1', 'O12,C1', 'CD1,N2', 'C2,N3'] ['7201', '7199', '1901', '1637'] ['1.22', '1.30', '1.34', '1.33'] ['0.03', '0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['5.66', '2.86', '5.66', '3.05'] ['1.39', '1.39', '1.46', '1.40'] ['O11,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['639', '7200', '34'] ['122.14', '124.09', '114.19'] ['3.53', '2.27', '1.12'] ['0.05', '0.03', '1.11'] ['-2.80', '-3.58', '-3.75'] ['112.25', '115.97', '109.98'] ['HSG'] ['1.51'] ['0.58'] ['1'] Pass GSH -633515 73 2XPY__D__GSH 0.966 0.128 43.05 1.0 20.0 1.0 A 1674.0 D 4.0 . True 0.082;0.159;0.188;0.189;0.199;0.135;0.094;0.118;0.1;0.124;0.147;0.144;0.154 -1.287;-0.701;-0.052;0.215;-0.245;-0.428;-1.127;-0.709;-0.915;-0.381;-0.405;-0.459;-0.309 0.986;0.973;0.976;0.965;0.974;0.969;0.971;0.943;0.958;0.964;0.955;0.972;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.17;29.16;35.87;33.79;27.78;31.13;38.99;43.75;17.03;19.31;28.08;32.0;23.51;30.47;29.42;35.2;39.87;22.82;21.24;30.92;35.0;15.57;27.08;19.44;27.49;33.72;31.91;36.83;39.03;29.55;35.01;36.73;36.93;38.4;35.36;39.15;36.88;41.71;45.91;34.31;43.18;55.47;58.92;65.68;34.03;40.21;46.6;42.12;46.71;63.29;54.42;51.28;50.7;46.25;48.98;53.89;56.61;49.24;59.72;56.2;56.5;50.52;58.65;61.34;58.79;55.49;56.93;57.17;55.36;56.33;55.31;56.72;67.0;49.76;43.36;50.91;58.64;56.28;57.93;62.93;60.74;64.07;55.25;46.86;41.21;34.08;30.83;44.38;47.73;38.34;57.63;31.74;31.1;36.9;46.52;38.24;54.24;58.83;56.78 [False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;11;10;7;9;6;7;7;9;9;9 8;9;8;10;9;6;8;5;6;6;8;8;8 8;9;8;10;9;6;8;5;6;6;8;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True 2XPY_A:ASP.27-.;2XPY_A:LYS.56-.;2XPY_A:LEU.57-.;2XPY_A:HIS.58-.;2XPY_A:LYS.63-.;2XPY_A:SER.64-.;2XPY_A:ASP.65-.;2XPY_A:ALA.106-.;2XPY_A:SER.107-.;2XPY_A:CYS.108-.;2XPY_A:ASN.109-.;2XPY_A:ASP.110-.;2XPY_A:ASN.111-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 39.72;45.76;31.33;13.62;38.54;46.94;43.23;39.6;32.07;49.19;49.95;48.47;46.21;54.93;52.45;57.93;50.86;45.13;29.55;45.42 39.720001220703125;45.76000213623047;31.329999923706055;13.620000839233398;38.540000915527344;46.94000244140625;43.22999954223633;39.599998474121094;32.06999969482422;49.189998626708984;49.95000076293945;48.470001220703125;46.209999084472656;54.93000030517578;52.45000076293945;57.93000030517578;50.86000061035156;45.12999725341797;29.549999237060547;45.42000198364258 44.380001068115234;46.900001525878906;39.795000076293945;38.470001220703125;39.869998931884766;46.209999084472656;48.470001220703125;48.10000038146973;48.470001220703125;48.470001220703125;47.70500183105469;48.06500053405762;48.829999923706055;50.23500061035156;50.885000228881836;45.98500061035156;45.76000213623047;46.94000244140625;46.94000244140625;48.470001220703125 False 20.0 20.0 0.0 0.1107547283172607 0.3403799533843994 2.73 0.2402 0.1747 9.65 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.05 1.91 5263.0 1.5077285140582148 42.27855221300598 39.290000915527344 2.73 2.7 1.60 2XPY True 0.0655 False False 2XPY_GSH_D 2xpy 2010-08-31 monomeric X-RAY DIFFRACTION HYDROLASE 2.73 2xpy__1__1.A__1.D 2xpy 1 artifact 8 3 1.A A 1 632 CATH__2.60.40.1730,CATH__1.10.390.10,CATH__3.30.2010.30,CATH__1.25.40.320,Pfam__PF09127,Pfam__PF17900,Pfam__PF01433,UniProt__Q10740 1.A A 1 632 CATH__2.60.40.1730,CATH__1.10.390.10,CATH__3.30.2010.30,CATH__1.25.40.320,Pfam__PF09127,Pfam__PF17900,Pfam__PF01433,UniProt__Q10740 1.D A 4 2xpy__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -32.07965;87.7165;1.4563000000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 8 3 1.A_65_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 632 CATH__2.60.40.1730,CATH__1.10.390.10,CATH__3.30.2010.30,CATH__1.25.40.320,Pfam__PF09127,Pfam__PF17900,Pfam__PF01433,UniProt__Q10740 1.A A 1 632 CATH__2.60.40.1730,CATH__1.10.390.10,CATH__3.30.2010.30,CATH__1.25.40.320,Pfam__PF09127,Pfam__PF17900,Pfam__PF01433,UniProt__Q10740 1.E A 5 1.A_58_57;1.A_56_55;1.A_65_64 1.A_56_55;1.A_57_56;1.A_58_57;1.A_65_64;1.A_107_106;1.A_108_107;1.A_109_108;1.A_110_109 15.0 2.97 18.0 2.09 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '42', '47', '367', '2242', '2112', '117', '116'] ['56.36', '58.17', '51.35', '52.59', '57.15', '75.54', '73.53', '54.77', '55.71'] ['24.42', '21.17', '11.91', '9.00', '14.74', '29.34', '29.99', '6.33', '6.89'] ['0.37', '3.58', '24.83', '18.38', '2.61', '0.18', '0.25', '38.80', '41.83'] ['1.82', '0.59', '0.00', '0.00', '0.27', '2.32', '3.22', '0.00', '0.00'] ['62.92', '-116.50', '121.67', '-113.93', '-131.09', '119.15', '-63.16', '-119.31', '111.98'] ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.12', '8.72', '8.51'] ['1.23', '1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '471', '1899', '746', '3342', '34'] ['113.38', '124.09', '115.83', '122.95', '121.65', '111.16', '114.19'] ['3.41', '2.27', '1.73', '1.69', '2.57', '2.72', '1.12'] ['0.00', '0.10', '0.26', '0.05', '0.04', '0.04', '1.15'] ['2.59', '-5.13', '3.15', '-3.63', '-2.55', '2.26', '-3.79'] ['122.21', '112.45', '121.30', '116.82', '115.08', '117.31', '109.94'] ['SG2', 'C1', 'C1', 'O11', 'HB23'] ['2.53', '1.78', '2.57', '2.10', '2.00'] ['1.02', '0.96', '0.55', '0.84', '0.43'] ['0', '1', '3', '2', '4'] yes ['CA1'] ['WRONG HAND'] Fail GSH -633721 38 6FXE__C__GSH 0.926 0.285 85.57 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.135;0.17;0.117;0.178;0.129;0.168;0.134;0.131;0.167;0.168;0.146;0.134;0.165;0.135;0.131;0.136;0.165;0.155;0.151;0.156;0.136;0.138;0.104;0.127;0.092;0.163;0.165;0.137;0.163;0.134;0.127;0.096 -0.517;0.302;-0.588;0.303;-0.518;0.075;-0.655;-0.303;0.103;0.267;-0.496;-0.799;0.114;-0.276;-0.341;-0.544;-0.415;0.049;-0.276;-0.194;-0.372;-0.107;-0.779;-0.523;-0.798;0.044;-0.047;-0.122;-0.271;-0.292;-0.365;-0.909 0.977;0.97;0.969;0.946;0.963;0.94;0.965;0.971;0.973;0.982;0.98;0.953;0.97;0.984;0.971;0.961;0.946;0.975;0.975;0.981;0.978;0.988;0.957;0.959;0.971;0.948;0.975;0.965;0.956;0.979;0.971;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.99;31.46;33.38;35.21;31.76;32.59;33.22;30.61;33.25;34.15;34.29;35.38;35.89;34.73;38.66;37.69;39.09;38.04;39.48;41.85;34.77;34.06;37.7;45.62;34.05;33.91;34.54;33.08;37.08;35.13;31.67;35.15;33.8;34.14;46.07;52.4;58.11;65.07;55.17;53.74;58.49;34.71;31.27;31.49;31.01;29.95;32.64;30.47;46.67;43.34;38.94;35.11;44.29;51.85;52.26;61.2;34.31;35.02;35.71;34.63;36.63;38.46;36.65;37.89;37.36;34.54;36.72;32.36;30.64;30.62;30.84;29.12;25.82;29.57;29.38;28.44;29.11;32.51;33.66;33.59;36.85;26.04;25.05;25.13;22.3;25.91;25.94;27.01;27.36;27.68;27.24;28.27;30.88;24.42;24.23;25.07;26.78;22.97;23.92;23.99;25.54;28.42;28.83;30.03;24.57;26.38;25.85;23.46;27.63;29.25;26.39;29.42;32.73;24.79;26.01;27.43;29.89;27.21;26.64;29.03;26.48;29.57;27.87;28.49;24.58;25.12;24.86;24.75;25.73;25.76;25.69;24.46;23.85;25.76;28.98;23.87;23.8;24.18;34.24;36.03;33.48;33.14;37.95;43.78;46.81;47.25;49.49;36.49;38.33;36.12;37.84;41.43;42.43;47.57;53.45;54.74;34.27;36.4;32.34;34.02;40.65;43.59;40.33;32.02;31.66;28.45;25.05;33.19;37.55;40.07;35.46;27.12;26.05;25.23;24.84;24.84;24.1;24.63;27.05;25.06;23.84;24.21;26.34;23.59;22.59;21.98;25.25;21.44;23.82;24.26;23.87;21.19;22.73;22.52;24.46;26.09;26.09;25.17;27.9;27.54;28.36;23.97;24.11;24.68;26.35;24.3;23.55;23.79;23.28;24.44;24.87;24.86;25.31;28.48;29.81;30.5;29.74;28.88;33.59;34.05;32.51;37.91;35.26;37.56;38.57;35.84;30.57;31.38;31.88;32.97;32.84;34.78;34.92;38.09;32.11;33.51;33.31;28.72;29.42;29.79;25.53;24.8;31.62;38.24;42.47;45.02;50.49;51.52;57.28;24.9;25.25;25.08;25.24;28.76;30.28;30.39;29.98;30.95;30.95;31.73;31.36;33.72;30.2;31.3;28.62;26.61;33.7;32.74;32.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;15;8;8;9;12;7;9;13;12;10;12;8;8;10;10;8;9;9;12;5;8;12;7;9;9;5;12;8;7;8 8;12;14;7;7;8;11;6;8;12;11;9;11;7;7;9;9;7;8;8;11;4;7;11;6;8;8;4;11;7;6;7 8;12;14;7;7;8;11;6;8;12;11;9;11;7;7;9;9;7;8;8;11;4;7;11;6;8;8;4;11;7;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6FXE_A:ILE.53-.;6FXE_A:TYR.54-.;6FXE_A:TRP.55-.;6FXE_A:VAL.56-.;6FXE_A:VAL.62-.;6FXE_A:ASP.67-.;6FXE_A:ARG.68-.;6FXE_A:SER.69-.;6FXE_A:ASN.71-.;6FXE_A:TYR.72-.;6FXE_A:ARG.73-.;6FXE_A:LYS.74-.;6FXE_A:PHE.75-.;6FXE_A:THR.76-.;6FXE_A:THR.79-.;6FXE_A:GLN.100-.;6FXE_A:LYS.101-.;6FXE_A:THR.102-.;6FXE_A:LEU.103-.;6FXE_A:LEU.104-.;6FXE_A:PHE.105-.;6FXE_A:GLY.106-.;6FXE_A:THR.107-.;6FXE_A:PHE.108-.;6FXE_A:CYS.109-.;6FXE_A:ASN.110-.;6FXE_A:LEU.111-.;6FXE_A:GLY.112-.;6FXE_A:ARG.113-.;6FXE_A:THR.114-.;6FXE_A:SER.194-.;6FXE_A:THR.198-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 89.04;87.91;89.39;92.87;73.68;87.19;90.2;96.6;103.86;89.78;70.9;85.88;83.1;59.35;74.49;92.75;86.3;86.32;85.15;86.68 89.04000091552734;87.91000366210938;89.38999938964844;92.87000274658203;73.68000030517578;87.18999481201172;90.19999694824219;96.5999984741211;103.86000061035156;89.77999877929688;70.9000015258789;85.8800048828125;83.0999984741211;59.349998474121094;74.48999786376953;92.75;86.30000305175781;86.31999969482422;85.1500015258789;86.68000030517578 33.90999984741211;33.79999923706055;32.34000015258789;32.34000015258789;32.34000015258789;31.664999961853027;32.795000076293945;31.645000457763672;32.5099983215332;30.15499973297119;30.5;33.08000183105469;33.92499923706055;29.494999885559082;28.8799991607666;33.65999984741211;33.79999923706055;35.139997482299805;35.709999084472656;35.220001220703125 False 20.0 20.0 0.0 0.1467161178588867 0.3048546314239502 2.4 0.26 0.21 6.17 0.75 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.25 3362.0 2.008034234028999 45.650568137773085 41.950002670288086 2.4 2.4 6.2 6FXE True 0.05 False False 6FXE_GSH_C 6fxe 2018-03-08 monomeric X-RAY DIFFRACTION PROTEIN BINDING 4.6 2.4 6fxe__1__1.A__1.C 6fxe 1 artifact 19 6 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.C A 2 6fxe__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -2.88275;-11.9333;17.303150000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:CB2;GSH:C:SG2;CYS:B:CB;GSH:D:SG2;GSH:C:CB2;CYS:A:SG;CYS:B:SG;CYS:A:CB False True True 3 19 6 1.A_72_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrophobic_contacts;1.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_113_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.A_72_66;1.A_106_100;1.A_113_107 1.A_53_47;1.A_55_49;1.A_62_56;1.A_68_62;1.A_71_65;1.A_72_66;1.A_73_67;1.A_75_69;1.A_76_70;1.A_101_95;1.A_102_96;1.A_103_97;1.A_105_99;1.A_106_100;1.A_107_101;1.A_108_102;1.A_109_103;1.A_110_104;1.A_113_107 14.0 1.19 12.0 1.59 15.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '2242', '2112', '928', '1831', '3406', '89', '117', '116'] ['52.30', '68.71', '70.34', '77.53', '79.61', '95.70', '70.32', '30.09', '42.20'] ['44.45', '28.63', '29.62', '3.62', '3.09', '52.77', '34.67', '18.57', '31.22'] ['0.56', '0.04', '0.54', '56.30', '52.31', '0.05', '7.22', '9.20', '11.69'] ['4.76', '3.61', '3.84', '0.00', '0.00', '3.99', '4.49', '0.85', '0.00'] ['-41.03', '-111.88', '66.57', '96.12', '-85.49', '14.45', '-43.18', '37.30', '-81.83'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.00'] ['-2.07'] ['1.77'] ['CA2,N2,CD1', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['746', '34', '54'] ['121.65', '114.19', '110.43'] ['2.57', '1.12', '1.93'] ['0.05', '1.81', '2.01'] ['2.14', '3.83', '-2.45'] ['127.15', '118.50', '105.70'] ['HB13', 'HG13', 'O2', 'HN2'] ['1.93', '1.93', '1.93', '1.83'] ['0.51', '0.69', '0.69', '0.44'] ['15', '1', '1', '26'] Fail GSH -633722 39 6FXE__D__GSH 0.897 0.274 78.9 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.143;0.206;0.169;0.122;0.115;0.166;0.16;0.155;0.194;0.186;0.18;0.113;0.211;0.115;0.17;0.188;0.142;0.16;0.119;0.105;0.097;0.148;0.155;0.152;0.151;0.119;0.091;0.143;0.136;0.124;0.152;0.136 -0.568;0.408;-0.366;-0.734;-0.664;0.33;0.002;-0.082;0.682;0.328;-0.045;-0.582;0.155;-0.661;0.302;0.061;-0.7;0.03;-0.536;-0.763;-0.893;-0.325;-0.054;0.099;-0.016;-0.657;-0.818;-0.25;-0.52;-0.313;-0.416;-0.26 0.93;0.943;0.962;0.97;0.932;0.96;0.91;0.977;0.978;0.897;0.962;0.984;0.942;0.974;0.973;0.921;0.935;0.97;0.964;0.945;0.959;0.977;0.963;0.993;0.961;0.967;0.967;0.96;0.977;0.985;0.934;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.68;42.89;42.66;41.32;46.46;54.46;56.71;50.96;64.02;38.79;41.48;41.16;44.53;46.86;55.16;64.43;71.84;73.1;39.95;41.29;36.27;35.75;45.99;53.42;56.69;61.33;61.18;46.72;46.3;46.17;40.96;47.83;47.91;46.54;49.55;47.03;47.91;48.57;51.91;48.5;55.29;56.21;58.56;56.7;60.97;58.85;60.19;48.45;46.24;47.32;49.33;46.28;44.88;44.92;42.85;42.7;43.19;45.49;48.64;47.37;46.4;54.96;58.71;64.84;76.34;62.44;64.06;62.11;49.56;48.18;46.83;40.66;52.02;53.97;51.19;55.84;52.61;51.66;49.89;56.42;54.46;61.29;53.52;61.8;57.12;50.09;66.4;74.67;72.28;79.82;52.33;51.96;53.08;51.7;43.95;43.51;40.33;37.95;39.42;37.96;38.63;51.28;47.94;50.66;51.78;46.92;48.64;50.91;53.47;53.0;54.64;55.68;61.72;65.37;65.98;67.94;50.83;47.64;42.84;41.42;49.22;53.28;56.06;50.79;37.51;41.74;41.47;39.92;38.47;34.32;34.89;35.45;35.94;35.2;39.17;38.4;39.77;39.4;37.35;36.68;37.39;37.18;43.11;42.08;45.4;48.93;44.68;37.7;39.01;40.13;42.06;37.62;39.69;41.41;41.54;41.79;35.19;34.75;32.88;32.51;34.68;32.73;32.0;34.87;31.95;32.56;32.03;33.13;35.19;39.65;37.79;34.37;37.74;34.39;36.76;36.93;39.37;42.6;34.85;34.06;32.94;46.91;46.3;42.87;36.45;49.02;59.84;47.05;42.37;43.96;44.44;46.42;47.37;45.57;47.47;41.69;33.86;30.62;31.38;31.05;32.33;34.67;35.76;36.5;36.06;37.66;35.41;30.29;30.0;30.18;30.19;30.51;33.38;31.57;31.05;36.48;47.67;35.11;32.48;32.43;30.36;31.78;34.33;34.29;31.73;34.76;34.67;32.82;34.33;28.37;28.66;28.14;27.57;31.87;35.76;29.23;32.19;29.32;29.07;36.35;45.53;51.31;51.7;27.1;28.91;26.51;28.21;29.98;32.31;31.63;34.46;25.46;28.01;26.44;27.09;26.06;28.73;27.26;27.87;32.72;37.3;39.98;48.57;58.71;64.53;62.73;29.12;29.01;30.1;32.27;28.03;25.43;27.95 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;10;9;13;15;8;8;8;9;12;7;10;9;13;12;10;12;8;8;8;9;12;5;8;12;7;9;9;5;12;8 9;9;9;8;12;14;7;7;7;8;11;6;9;8;12;11;9;11;7;7;7;8;11;4;7;11;6;8;8;4;11;7 9;9;9;8;12;14;7;7;7;8;11;6;9;8;12;11;9;11;7;7;7;8;11;4;7;11;6;8;8;4;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6FXE_A:GLU.185-.;6FXE_A:GLN.189-.;6FXE_A:LYS.192-.;6FXE_B:ILE.53-.;6FXE_B:TYR.54-.;6FXE_B:TRP.55-.;6FXE_B:VAL.56-.;6FXE_B:VAL.62-.;6FXE_B:THR.66-.;6FXE_B:ASP.67-.;6FXE_B:ARG.68-.;6FXE_B:SER.69-.;6FXE_B:LYS.70-.;6FXE_B:ASN.71-.;6FXE_B:TYR.72-.;6FXE_B:ARG.73-.;6FXE_B:LYS.74-.;6FXE_B:PHE.75-.;6FXE_B:THR.76-.;6FXE_B:THR.79-.;6FXE_B:THR.102-.;6FXE_B:LEU.103-.;6FXE_B:PHE.105-.;6FXE_B:GLY.106-.;6FXE_B:THR.107-.;6FXE_B:PHE.108-.;6FXE_B:CYS.109-.;6FXE_B:ASN.110-.;6FXE_B:LEU.111-.;6FXE_B:GLY.112-.;6FXE_B:ARG.113-.;6FXE_B:THR.114-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 84.36;87.61;93.93;92.66;92.83;81.75;75.07;76.53;72.27;71.17;68.55;77.68;96.47;46.7;55.42;78.86;77.33;83.1;83.4;82.24 84.36000061035156;87.61000061035156;93.93000030517578;92.65999603271484;92.83000183105469;81.75;75.06999969482422;76.52999877929688;72.2699966430664;71.16999816894531;68.55000305175781;77.68000030517578;96.47000122070312;46.70000076293945;55.42000198364258;78.86000061035156;77.33000183105469;83.0999984741211;83.4000015258789;82.23999786376953 48.56999969482422;62.44000244140625;66.30500030517578;75.79999923706055;58.709999084472656;51.30999755859375;45.885000228881836;41.470001220703125;42.05500030517578;36.89000129699707;36.82499885559082;42.84000015258789;43.72999954223633;34.8799991607666;35.60500144958496;45.529998779296875;49.220001220703125;47.94000244140625;45.4900016784668;48.63999938964844 False 20.0 20.0 0.0 0.1456215381622314 0.3048546314239502 2.4 0.26 0.21 6.17 0.75 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.25 3362.0 2.008034234028999 45.650568137773085 41.950002670288086 2.4 2.4 6.2 6FXE True 0.05 False False 6FXE_GSH_D 6fxe 2018-03-08 monomeric X-RAY DIFFRACTION PROTEIN BINDING 4.6 2.4 6fxe__2__1.B__1.D 6fxe 2 artifact 16 1 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.D B 2 6fxe__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 -19.754700000000003;-34.2076;8.86105 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:D:CB2;GSH:C:SG2;CYS:B:CB;GSH:D:SG2;GSH:C:CB2;CYS:A:SG;CYS:B:SG;CYS:A:CB False True True 1 16 1 1.B_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B_106_96 1.B_55_45;1.B_67_57;1.B_68_58;1.B_69_59;1.B_71_61;1.B_72_62;1.B_73_63;1.B_75_65;1.B_76_66;1.B_105_95;1.B_106_96;1.B_107_97;1.B_108_98;1.B_109_99;1.B_110_100;1.B_113_103 14.0 0.91 12.0 2.81 15.0 ['N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['42', '928', '1831', '3545', '1624', '348'] ['53.44', '171.89', '170.64', '68.98', '17.68', '79.58'] ['44.45', '8.40', '9.24', '30.53', '7.18', '34.73'] ['0.58', '5.21', '1.39', '14.68', '0.14', '26.09'] ['4.76', '0.11', '0.22', '0.00', '3.82', '0.00'] ['-39.89', '1.39', '-177.00', '-24.14', '-23.18', '-33.90'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['2669', '471', '746', '366', '1637', '34'] ['122.02', '115.83', '121.65', '116.54', '122.99', '114.19'] ['1.83', '1.73', '2.57', '2.02', '2.15', '1.12'] ['0.09', '1.62', '1.03', '1.76', '0.19', '5.49'] ['-3.97', '3.93', '3.91', '3.21', '-2.53', '7.10'] ['114.76', '122.65', '131.70', '123.02', '117.57', '122.17'] ['O2', 'CG1', 'CG1', 'N1', 'CD1', 'C2', 'C2', 'HG12'] ['2.69', '2.85', '2.69', '2.73', '2.73', '2.26', '2.85', '2.26'] ['0.41', '0.54', '0.41', '0.52', '0.52', '0.65', '0.54', '0.65'] ['39', '11', '39', '12', '12', '2', '11', '2'] Fail GSH -646671 137 7DB4__D__GSH 0.972 0.065 15.85 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.067;0.071;0.06;0.074;0.066;0.061;0.068;0.058;0.078;0.068;0.07;0.06;0.078;0.07;0.062;0.056;0.056;0.075;0.059;0.06;0.058;0.062;0.057;0.068;0.063;0.083;0.065;0.062;0.064;0.056;0.078;0.073;0.09;0.085;0.096;0.063;0.059;0.058;0.089;0.054;0.057;0.061;0.079;0.085;0.057;0.075;0.07;0.053;0.072;0.063;0.055;0.064;0.081;0.095 -0.418;-0.295;-0.66;-0.569;-0.446;-0.556;-0.541;-0.846;-0.201;-0.186;-0.48;-0.87;-0.105;-0.243;-0.865;-0.858;-0.803;-0.2;-0.64;-0.578;-0.823;-0.535;-0.622;-0.541;-0.512;-0.017;-0.72;-0.517;-0.589;-0.643;-0.219;-0.228;0.051;-0.117;0.214;-0.85;-0.47;-0.602;0.244;-0.915;-0.713;-0.617;-0.181;-0.117;-0.678;-0.419;-0.359;-0.659;-0.321;-0.581;-0.898;-0.742;-0.571;nan 0.959;0.965;0.982;0.952;0.966;0.978;0.979;0.981;0.944;0.994;0.961;0.972;0.947;0.957;0.97;0.979;0.958;0.943;0.973;0.98;0.967;0.96;0.985;0.957;0.973;0.97;0.967;0.98;0.988;0.989;0.98;0.987;0.985;0.981;0.962;0.979;0.981;0.98;0.951;0.972;0.973;0.973;0.99;0.969;0.978;0.984;0.975;0.978;0.977;0.976;0.974;0.967;0.964;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.49867;14.46149;14.61563;15.25518;15.12308;17.93834;19.73607;20.92133;22.23469;25.37046;21.76098;26.48465;14.63859;15.4253;16.1353;16.30242;13.47444;16.91425;17.86464;15.6227;17.66769;19.54806;20.1228;22.80521;14.75144;12.56639;14.33065;13.63586;12.39922;13.72243;15.96734;15.92179;12.74985;13.51454;13.92583;13.52203;15.77237;15.3093;16.11929;15.66359;16.41012;16.6123;15.29562;11.74028;10.47513;11.18786;10.83708;13.40201;12.81358;12.70356;11.0156;11.35279;12.22132;13.01191;13.81337;14.54646;11.49919;10.74347;11.43133;12.64309;12.84472;12.80151;12.69686;13.72715;11.44724;9.91206;10.10498;11.44677;12.08343;11.85129;13.07783;13.72553;12.71436;13.43787;14.43325;12.46558;9.97176;10.4762;12.21729;12.19037;13.66184;10.83578;11.59649;13.89363;13.71664;12.65748;13.74799;16.45069;16.19302;18.45129;16.51369;15.61544;16.01169;16.5335;16.48891;14.63891;17.85281;20.02154;17.7177;17.26584;17.29203;17.09781;15.16084;18.2798;21.16786;22.46525;21.56613;24.37592;33.29252;27.1604;37.52757;21.05955;36.37976;22.00697;21.10468;16.64506;19.4055;16.31037;19.46282;17.2038;18.55468;17.86405;19.33105;19.81301;19.43153;24.03913;17.90377;18.09146;21.32888;21.77812;17.50392;17.54082;16.24524;20.76861;17.91597;20.96697;23.59779;34.48329;29.30464;23.04688;22.50507;24.42307;25.76049;24.27777;25.28373;18.26653;24.53547;25.79169;23.1784;22.98742;20.72674;18.40488;20.08029;18.54175;23.96579;16.4085;16.49776;19.8948;19.86957;16.55624;18.55937;17.55366;19.44928;17.80944;17.77684;19.81566;17.16663;19.76617;19.15779;23.12742;34.24513;25.74588;16.18024;17.03722;16.32642;16.60968;17.37613;21.7688;20.60652;22.47656;22.45933;17.53939;22.3234;16.44583;17.31127;18.16534;16.99896;18.05155;17.22275;21.95637;19.94907;17.6785;13.20297;15.52102;13.29044;15.78303;17.06075;12.56543;10.7965;13.73109;13.333;14.24417;15.05365;15.02718;11.98604;12.45095;15.72044;13.90233;11.53053;11.25331;10.50528;13.73959;12.15966;13.02135;14.99235;14.58067;14.04613;14.88096;14.15212;13.3519;15.79827;13.98121;12.84213;15.01469;15.19667;17.15912;14.12398;13.71643;13.88458;13.42081;14.587;13.88502;17.5092;11.73606;11.06617;11.06399;11.15304;11.28568;13.43003;11.46472;12.05211;10.63801;9.73114;10.52484;11.64052;10.78763;11.43268;10.36376;9.76512;10.22641;10.91771;9.95743;10.13513;10.19387;9.28051;10.81987;10.72046;10.91533;11.41809;12.85311;12.94039;11.98614;10.28041;10.65354;13.50318;14.58717;10.41839;13.05687;15.86157;13.02685;10.68023;10.29891;13.22645;12.59463;11.2119;9.00881;10.96243;12.73705;9.93839;10.10935;10.85895;10.34548;10.51428;11.84163;11.67331;12.65853;10.12407;10.33159;11.25222;11.50132;9.6971;11.77427;10.96706;11.36683;14.45105;10.23685;10.74314;11.44002;14.5719;13.82483;15.83465;9.79711;12.12975;13.27023;12.11182;10.67395;14.73063;12.04457;9.84443;11.9299;12.93469;12.42409;13.82963;20.08203;18.99976;23.75392;22.01143;20.94629;11.34367;12.35154;11.60605;13.76027;9.44379;13.77405;16.63687;17.32881;22.75684;18.32818;18.39968;11.60102;10.78142;12.98461;13.43109;12.11934;14.85365;15.88794;15.61963;14.14182;11.69446;16.18915;18.52094;17.15543;22.69034;20.1808;23.65631;9.71054;11.40068;11.62121;11.65923;9.00581;11.15068;14.15451;13.13884;15.06118;16.72819;15.17172;19.11578;26.6317;21.85911;12.73489;17.39518;14.25303;12.52489;14.72469;17.41384;16.23561;16.94623;10.70317;10.73723;10.45412;11.75499;10.25559;15.2503;17.04123;17.81845;10.2666;11.30314;12.46011;12.71957;11.70084;13.13773;15.69056;15.19575;15.61151;13.88661;13.67416;11.96911;11.53493;12.60064;15.11469;13.04361;16.58266;10.87285;10.4153;11.35084;13.70287;12.32874;13.90955;11.17095;11.52737;12.89741;13.68764;12.38809;13.40357;16.16179;16.39183;14.98976;14.54377;13.70553;11.92732;12.21362;14.56748;13.059;15.82385;14.43721;16.9572;13.04426;19.01187;26.42646;20.55044;12.24728;12.59949;16.38076;16.56895;13.82114;14.57127;16.50285;15.02347;16.85159;18.9641;18.92324;19.30015;16.81135;18.12844;19.29259;17.85121;27.10391;39.5132;30.77467;35.41939;18.26854;20.30618;18.5053;20.92415;22.26985;21.87487;23.16557;19.69088;21.59249;27.08492;22.56952;20.27332;20.62886;27.98834;24.43331;25.69314;22.69312;23.50634;22.30727;24.03652 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;9;12;8;8;8;12;7;7;8;9;12;5;10;10;12;12;9;8;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;9;9;7;9;9;9;12;7;7;12;12;12;10;20 12;12;8;11;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;8;8;6;8;8;8;11;6;6;11;11;11;9;20 12;12;8;11;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;8;8;6;8;8;8;11;6;6;11;11;11;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB4_A:TYR.16-.;7DB4_A:TYR.17-.;7DB4_A:ASP.18-.;7DB4_A:ARG.20-.;7DB4_A:PRO.22-.;7DB4_A:PRO.23-.;7DB4_A:VAL.24-.;7DB4_A:ARG.25-.;7DB4_A:SER.26-.;7DB4_A:CYS.27-.;7DB4_A:VAL.43-.;7DB4_A:LEU.45-.;7DB4_A:PHE.46-.;7DB4_A:GLY.48-.;7DB4_A:GLU.49-.;7DB4_A:GLN.50-.;7DB4_A:PHE.51-.;7DB4_A:PHE.55-.;7DB4_A:ASN.59-.;7DB4_A:PRO.60-.;7DB4_A:GLN.61-.;7DB4_A:HIS.62-.;7DB4_A:SER.63-.;7DB4_A:VAL.64-.;7DB4_A:PRO.65-.;7DB4_A:THR.66-.;7DB4_A:LEU.74-.;7DB4_A:THR.75-.;7DB4_A:ASP.76-.;7DB4_A:SER.77-.;7DB4_A:HIS.78-.;7DB4_A:ALA.79-.;7DB4_A:ILE.80-.;7DB4_A:LEU.81-.;7DB4_A:LEU.109-.;7DB4_A:GLU.112-.;7DB4_A:CYS.113-.;7DB4_A:SER.114-.;7DB4_A:PHE.117-.;7DB4_A:ARG.118-.;7DB4_A:ASP.120-.;7DB4_A:MET.124-.;7DB4_A:SER.172-.;7DB4_A:LEU.215-.;7DB4_B:ASN.107-.;7DB4_B:LEU.110-.;7DB4_B:PHE.111-.;7DB4_B:CYS.113-.;7DB4_B:SER.114-.;7DB4_B:PHE.115-.;7DB4_B:ARG.118-.;7DB4_B:ARG.119-.;7DB4_B:GLU.146-.;7DB4_C:H2C..-. 0.0 0.0 3.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 12.55784;11.08212;9.89404;11.09954;12.32103;13.92798;12.55475;15.4808;15.71008;16.34865;13.88155;18.26836;15.05534;15.47249;20.41148;20.52533;17.90637;22.22257;22.62354;19.60425 12.557840347290039;11.082119941711426;9.89404010772705;11.099539756774902;12.321030616760254;13.927980422973633;12.554749488830566;15.480799674987793;15.71008014678955;16.348649978637695;13.881549835205078;18.26835823059082;15.055340766906738;15.472488403320312;20.411479949951172;20.52532958984375;17.906370162963867;22.222572326660156;22.6235408782959;19.604249954223633 12.388090133666992;13.112760543823242;12.788670063018799;11.986039161682129;13.246704578399658;13.686079978942871;14.566729545593262;15.479989051818848;16.348649978637695;15.478099346160889;16.609682083129883;17.521655082702637;16.505724906921387;15.502799987792969;15.208089828491211;17.9837589263916;17.9837589263916;17.915969848632812;18.07150363922119;18.07150363922119 False 20.0 20.0 0.0 0.3353519439697265 1.185192584991455 1.54 0.1966 0.1667 2.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 0.9 4229.0 1.078682301150531 22.523373984144285 19.542065620422363 1.54 1.54 ? 7DB4 True 0.0299 True True 7DB4_GSH_D 7db4 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.54 7db4__1__1.A_1.B__1.C_1.D 7db4 1 holo 47 15 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.C;1.D A;A 2;3 7db4__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -9.529700000000002;4.191450000000001;-6.8182 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;H2C:E:C13;H2C:C:C13;GSH:F:SG2 False True True 7 23 10 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.H;1.G;1.C B;A;A 4;4;2 1.B_114_103;1.A_78_67;1.A_50_39;1.A_62_51;1.A_65_54;1.A_77_66;1.A_64_53 1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.A_121_110;1.B_110_99;1.B_114_103;1.B_118_107;1.B_119_108 14.0 2.29 18.0 1.64 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.70'] ['18.94'] ['0.14'] ['4.39'] ['133.97'] ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['2.04', '6.17', '-2.17', '5.73'] ['1.55', '1.47', '1.19', '1.46'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2'] ['639', '29', '34'] ['113.38', '113.84', '114.19'] ['3.41', '2.33', '1.12'] ['0.15', '1.72', '2.73'] ['2.19', '-2.49', '-5.19'] ['120.85', '108.02', '108.36'] Pass GSH -646673 139 7DB4__F__GSH 0.979 0.062 13.91 0.963 20.0 1.0 B 302.0 F 3.0 . True 0.062;0.079;0.069;0.059;0.058;0.057;0.054;0.053;0.089;0.082;0.069;0.056;0.079;0.053;0.062;0.053;0.069;0.063;0.067;0.059;0.068;0.062;0.066;0.068;0.073;0.114;0.062;0.058;0.066;0.069;0.078;0.064;0.061;0.064;0.071;0.052;0.062;0.071;0.048;0.085;0.064;0.06;0.076;0.06;0.053;0.072;0.065;0.055;0.065;0.087;0.091 -0.582;-0.298;-0.39;-0.47;-0.602;-0.771;-0.915;-0.933;-0.523;-0.556;-0.357;-0.73;-0.483;-0.733;-0.534;-0.991;-0.656;-0.344;-0.571;-0.901;-0.285;-0.865;-0.683;-0.422;-0.263;0.756;-0.582;-0.623;-0.683;-0.396;-0.201;-0.661;-0.556;-0.469;-0.539;-0.755;-0.624;-0.341;-0.811;0.066;-0.772;-0.87;-0.389;-0.896;-0.659;-0.321;-0.517;-0.898;-0.462;-0.057;nan 0.97;0.971;0.973;0.981;0.98;0.975;0.972;0.975;0.966;0.956;0.966;0.978;0.942;0.98;0.973;0.983;0.967;0.987;0.955;0.97;0.964;0.968;0.971;0.963;0.946;0.892;0.972;0.964;0.952;0.969;0.984;0.977;0.971;0.987;0.978;0.988;0.991;0.985;0.986;0.97;0.971;0.982;0.978;0.97;0.978;0.977;0.961;0.974;0.959;0.973;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.46741;12.03116;14.57369;11.35177;13.89679;14.51057;15.27078;14.32015;10.63462;9.76194;13.29106;11.32684;10.23321;12.47086;18.59531;15.81937;9.76965;8.92596;10.4154;11.03437;11.04657;9.46989;10.23332;11.14163;11.93366;11.866;11.69858;10.23685;10.74314;11.44002;14.5719;13.82483;15.83465;9.79711;12.12975;13.27023;12.11182;10.67395;14.73063;10.85714;9.49745;11.76571;12.63411;10.97517;10.70771;12.55512;13.30973;12.48129;16.28768;14.26367;11.34367;12.35154;11.60605;13.76027;9.44379;13.77405;16.63687;17.32881;22.75684;18.32818;18.39968;12.2905;11.75156;13.7412;13.99202;11.48261;10.34705;12.20967;14.85174;16.30399;15.80536;17.48263;16.45403;15.08645;15.25348;14.32076;16.71167;22.42105;30.06796;47.41503;39.09673;13.64004;14.13035;13.76377;15.3477;15.22551;19.39054;32.65968;22.75858;33.54609;12.12744;14.82557;13.99508;13.77124;13.88895;11.85815;14.03298;11.91598;11.42455;14.52462;16.16114;17.17076;12.77839;14.3162;14.2601;13.6984;11.95301;14.5979;13.81869;16.07732;13.13863;14.14843;15.35834;16.02671;18.47348;15.83622;18.06013;16.46679;21.70386;21.0937;18.03578;11.83755;12.6592;12.84897;12.84423;15.28315;15.42583;13.61331;13.95522;14.02344;13.6932;15.22963;12.81823;13.55721;12.59967;12.05902;11.16079;12.2709;12.55951;11.89434;13.88205;13.25946;12.86701;11.8049;11.82416;13.38089;13.38661;14.96106;13.92857;15.59361;15.31384;16.93148;16.34397;12.30874;12.64216;15.05745;14.48237;11.01977;13.30253;12.48551;14.02912;12.87582;15.26074;13.87821;16.52176;17.01746;14.19128;16.15812;15.53377;21.836;17.47772;17.82297;16.88347;17.96707;21.47132;18.93243;16.01621;19.33464;16.064;17.527;18.20553;17.92207;17.97143;19.50986;27.87306;17.78352;24.37326;15.47083;16.40895;21.04702;19.0806;15.32965;15.25482;16.56775;17.24893;16.15951;19.29026;20.50477;24.54364;24.94956;20.5982;24.40308;23.31317;20.37362;19.65487;20.06962;19.22089;24.83722;21.32261;18.56708;20.42775;21.5643;17.22478;17.84332;17.79043;16.32607;16.67531;15.05758;23.28291;23.17289;24.13853;25.08175;24.29466;39.37308;40.58518;29.06915;20.72835;18.38018;14.35049;15.97859;19.94932;15.82476;16.36971;15.19986;17.50097;16.68571;15.01491;19.13084;21.22984;34.07211;21.92971;15.5041;13.2653;15.28606;15.47986;14.59481;16.24287;18.72865;24.30989;15.65725;15.98182;15.36803;15.42228;15.8435;16.2867;15.06042;17.7695;18.4965;19.15827;19.73282;14.43497;12.12833;13.19093;13.24153;16.25769;15.50634;12.72626;10.5591;12.20089;12.34867;11.30554;12.42789;14.11022;11.48429;11.80333;13.34746;12.65655;10.8162;10.89253;10.99152;12.19666;10.43792;12.48199;13.05335;10.56104;13.06193;12.03417;12.06659;11.30613;12.68774;13.50591;14.79826;14.64308;14.30939;14.88307;11.59498;11.88888;11.32152;12.91818;14.45932;14.89631;13.94343;9.37099;9.31521;13.18009;10.55281;12.86895;12.03841;11.58853;11.67182;11.83833;11.62501;10.92443;11.06176;10.81171;12.17684;9.17952;9.21434;12.00601;11.90731;11.64375;10.00271;11.42179;10.44134;10.43601;11.93044;11.15024;11.9794;13.47881;12.51457;15.33612;11.88701;11.0927;12.45166;13.65356;10.90052;10.3317;13.60064;11.79096;12.16995;11.01228;14.02854;14.28029;12.71927;11.72286;12.81722;14.62703;12.12586;11.6083;11.17734;12.1599;11.09576;10.71957;12.56203;12.44273;10.72989;10.22941;13.42065;13.68774;11.9982;13.13077;14.49242;13.98745;17.53947;11.96911;11.53493;12.60064;15.11469;13.04361;16.58266;10.87285;10.4153;11.35084;13.70287;12.32874;13.90955;13.22568;11.34411;14.24732;13.56085;12.79535;15.50525;15.69838;15.91351;21.29127;19.89394;18.75861;11.92732;12.21362;14.56748;13.059;15.82385;14.43721;16.9572;13.04426;19.01187;26.42646;20.55044;13.31015;15.66552;14.28778;15.29673;16.12482;16.97564;16.39176;17.12617;20.06968;18.38361;15.03899;18.90187;31.10826;25.73699;21.13516;23.03229;20.25485;17.08641;29.24083;33.25683;36.50177;21.85071;18.24382;26.72688;26.77294;26.34143;28.72266;33.56727;26.69164;25.73866;23.85274;22.89626;22.89217;25.29819 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;A;B;.;.;. 9;9;12;7;7;12;12;12;10;10;13;9;12;8;8;8;12;7;8;9;5;10;10;12;12;9;9;8;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;9;20 8;8;11;6;6;11;11;11;9;9;12;8;11;7;7;7;11;6;7;8;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;8;20 8;8;11;6;6;11;11;11;9;9;12;8;11;7;7;7;11;6;7;8;4;9;9;11;11;8;8;7;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB4_A:ASN.107-.;7DB4_A:LEU.110-.;7DB4_A:PHE.111-.;7DB4_A:CYS.113-.;7DB4_A:SER.114-.;7DB4_A:PHE.115-.;7DB4_A:ARG.118-.;7DB4_A:ARG.119-.;7DB4_A:LYS.143-.;7DB4_A:GLU.146-.;7DB4_B:TYR.17-.;7DB4_B:ASP.18-.;7DB4_B:ARG.20-.;7DB4_B:PRO.22-.;7DB4_B:PRO.23-.;7DB4_B:VAL.24-.;7DB4_B:ARG.25-.;7DB4_B:CYS.27-.;7DB4_B:VAL.43-.;7DB4_B:LEU.45-.;7DB4_B:GLY.48-.;7DB4_B:GLU.49-.;7DB4_B:GLN.50-.;7DB4_B:PHE.51-.;7DB4_B:PHE.55-.;7DB4_B:LEU.56-.;7DB4_B:ASN.59-.;7DB4_B:PRO.60-.;7DB4_B:GLN.61-.;7DB4_B:HIS.62-.;7DB4_B:SER.63-.;7DB4_B:VAL.64-.;7DB4_B:PRO.65-.;7DB4_B:THR.66-.;7DB4_B:LEU.74-.;7DB4_B:THR.75-.;7DB4_B:ASP.76-.;7DB4_B:SER.77-.;7DB4_B:HIS.78-.;7DB4_B:ALA.79-.;7DB4_B:ILE.80-.;7DB4_B:LEU.81-.;7DB4_B:LEU.109-.;7DB4_B:GLU.112-.;7DB4_B:CYS.113-.;7DB4_B:SER.114-.;7DB4_B:PHE.117-.;7DB4_B:ARG.118-.;7DB4_B:SER.172-.;7DB4_B:LEU.215-.;7DB4_E:H2C..-. 0.0 0.0 4.0 0.0 0.0 False False F . 3.0 20.0 20.0 3.0 False 11.00822;11.88357;10.6517;10.87384;11.70982;12.92417;12.9471;15.28902;16.47658;15.45325;13.6527;15.72507;13.30754;14.27252;14.25726;14.96569;15.18426;13.53669;17.53832;17.00281 11.008220672607422;11.883569717407227;10.651700973510742;10.87384033203125;11.709819793701172;12.924169540405273;12.947099685668945;15.289019584655762;16.476579666137695;15.45324993133545;13.652700424194336;15.725069999694824;13.307539939880371;14.2725191116333;14.2572603225708;14.965689659118652;15.184260368347168;13.536688804626465;17.538318634033203;17.002809524536133 12.795350074768066;12.918180465698242;12.806790351867676;12.844229698181152;12.725949764251709;13.452334880828857;13.604955196380615;14.26488971710205;15.505795001983643;14.493409633636475;15.479859352111816;15.843500137329102;15.309334754943848;15.289019584655762;15.358341217041016;17.002809524536133;16.77938938140869;16.675308227539062;17.248931884765625;16.88347053527832 False 20.0 20.0 0.0 0.3022842407226562 1.185192584991455 1.54 0.1966 0.1667 2.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 0.9 4229.0 1.078682301150531 22.523373984144285 19.542065620422363 1.54 1.54 ? 7DB4 True 0.0299 False False 7DB4_GSH_F 7db4 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.54 7db4__1__1.A_1.B__1.E_1.F 7db4 1 holo 46 15 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.E;1.F B;B 2;3 7db4__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -21.26465;-4.8752;-20.892149999999997 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;H2C:E:C13;H2C:C:C13;GSH:F:SG2 False True True 7 22 11 1.A_114_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_112_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_112_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.H;1.E B;B 4;2 1.B_62_51;1.B_77_66;1.B_112_101;1.B_64_53;1.B_50_39;1.B_78_67;1.A_114_103 1.A_110_99;1.A_114_103;1.A_118_107;1.A_119_108;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106 14.0 2.28 18.0 1.66 23.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['6.12', '-2.20', '5.71'] ['1.47', '1.19', '1.46'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '114.19', '112.74'] ['2.33', '1.12', '3.47'] ['2.63', '2.71', '0.08'] ['-2.89', '-5.17', '2.27'] ['107.11', '108.38', '120.63'] Some GSH -646830 296 7DB1__D__GSH 0.977 0.135 20.04 1.0 20.0 1.0 A 302.0 D 3.0 . True 0.069;0.078;0.092;0.104;0.118;0.084;0.088;0.07;0.072;0.094;0.103;0.06;0.069;0.081;0.109;0.078;0.116;0.071;0.071;0.099;0.115;0.101;0.09;0.098;0.063;0.121;0.1;0.1;0.122;0.107;0.121;0.106;0.145;0.13;0.164;0.13;0.145;0.124;0.121;0.08;0.119;0.121;0.084;0.088;0.132;0.126;0.156;0.168;0.102;0.14;0.103;0.097;0.233 -0.796;-0.83;-0.249;-0.024;0.218;-0.737;-0.108;-0.849;-0.707;-0.407;-0.049;-0.752;-1.021;-0.738;0.09;-0.629;0.085;-0.724;-0.893;-0.188;0.106;-0.16;-0.287;-0.147;-1.101;0.303;-0.301;-0.163;0.216;0.102;0.205;-0.139;0.734;-0.16;1.802;0.375;0.926;-0.118;0.213;-0.522;0.177;0.303;-0.631;-0.442;0.443;0.485;1.601;1.056;-0.072;0.13;-0.443;nan;nan 0.973;0.964;0.963;0.966;0.97;0.976;0.98;0.974;0.97;0.961;0.909;0.974;0.946;0.962;0.903;0.949;0.904;0.968;0.972;0.968;0.986;0.977;0.978;0.969;0.979;0.978;0.978;0.987;0.97;0.963;0.975;0.961;0.974;0.972;0.983;0.978;0.978;0.986;0.984;0.972;0.983;0.975;0.951;0.975;0.988;0.973;0.982;0.971;0.978;0.978;0.966;0.975;0.867 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.90902;21.03859;19.96101;19.65177;20.72009;19.72222;19.61373;23.99552;18.79362;16.5705;19.29527;21.05111;20.2698;23.52048;23.35063;27.53191;26.05212;24.78405;23.68122;18.69727;19.21761;17.27778;18.66432;18.55416;19.42776;16.93218;17.78066;18.02246;19.38253;19.51671;15.04072;20.60766;19.01106;18.4238;18.96057;18.96652;19.43203;15.70434;18.80285;15.18516;18.83376;18.05502;16.8994;16.93465;17.30233;17.57139;17.22552;18.00617;16.61924;18.71341;19.82449;14.53111;17.71913;20.85624;18.99407;18.63361;19.88351;28.13798;24.67025;27.04791;27.99718;22.55468;24.85085;24.26513;24.09689;25.17663;24.54523;26.52101;30.36719;29.35852;28.16231;30.83277;24.63902;25.0007;28.8851;30.76009;25.37598;23.42939;22.42675;20.92274;28.31463;29.81339;35.15584;35.02711;31.14813;27.60109;23.38671;30.51119;27.88896;25.22776;24.71793;28.36791;30.45492;31.25692;29.56722;28.47926;29.55626;34.12878;28.38227;32.78739;30.92607;31.99464;32.84115;38.3925;27.97949;28.84948;26.82237;27.2454;21.83923;29.27303;27.15927;26.66744;26.42293;32.73366;31.05319;34.16135;35.10711;32.30845;35.43059;35.67289;35.93572;33.66495;30.41408;31.08571;33.58064;31.26728;30.18908;29.64484;28.83455;27.95028;25.68069;29.58342;24.63022;23.80636;24.1176;33.15394;29.90885;33.93065;30.05121;35.50401;38.09523;35.91194;33.03973;26.05936;24.96979;23.45428;26.51301;25.35865;23.96418;22.2405;22.1046;26.10883;26.45632;26.74185;23.34556;25.66934;25.79717;30.67948;30.65829;31.1201;22.85641;28.01286;25.79748;22.18827;24.24205;24.34355;27.3287;25.50402;26.48572;24.55733;19.34821;20.81196;20.7823;20.57428;25.29952;19.16576;18.76048;20.45852;18.76565;18.47337;17.51585;19.38425;18.34214;15.13323;16.38642;19.9913;19.50453;19.8296;16.3403;17.04443;18.05869;18.20676;22.13713;19.47835;20.14866;23.31337;24.65556;19.79251;22.92948;24.94977;21.2537;24.0651;23.65256;20.00156;19.75709;22.39354;16.73613;18.21898;19.92924;22.99537;24.01415;23.02012;18.52196;18.81132;16.93571;17.36583;14.45837;14.23574;17.25105;15.4318;16.19126;15.95429;18.77378;18.09476;15.55879;15.63597;16.41985;13.56922;15.45635;20.03816;14.49354;13.08394;16.15696;13.77666;14.06882;14.22671;16.81224;18.35416;17.9137;17.90888;17.51662;16.46668;18.04343;22.05121;19.65198;18.65292;18.66903;19.56494;18.56635;15.14981;17.41423;20.89215;20.40667;15.07363;17.88547;14.75018;19.13852;13.19384;12.87254;15.81122;12.42846;15.70382;16.52272;14.73601;13.77067;14.348;11.62847;13.34482;15.31937;11.64312;17.33303;16.75323;15.75752;15.98477;13.17961;14.93566;16.41287;18.77737;17.90397;25.59538;14.34744;15.81031;14.96349;15.3462;15.31147;17.07415;13.79997;14.14232;13.32521;13.76583;15.04094;15.7476;19.96481;21.96153;17.10523;18.8247;16.99998;12.12631;13.61838;15.56048;13.18118;10.84872;14.98813;16.80216;14.60412;18.26815;19.14267;16.77851;13.40994;14.13529;16.61962;20.71198;15.80874;18.82053;20.89468;21.7586;21.71259;23.03421;20.63575;30.71826;16.78172;13.27772;14.18738;15.41166;12.84762;15.44696;15.04709;13.71169;15.6255;16.70886;15.29326;16.23506;14.78692;20.38011;16.09699;19.69863;20.80199;17.44669;20.29936;20.22616;20.64633;17.7144;19.73221;19.86428;18.58477;20.56925;18.93967;19.01038;21.11724;13.75944;16.2893;15.93665;14.46243;14.12128;17.17642;17.23466;15.80807;14.70975;16.99849;19.74486;17.46828;18.66159;21.32014;19.78896;18.4367;17.51206;21.14014;17.60641;13.59356;20.14093;19.48955;18.84666;18.65305;22.59812;15.84499;17.17341;15.41421;17.33663;18.05197;20.21808;13.63695;15.92898;16.65389;17.70862;13.46583;18.12802;16.33409;19.4911;18.76218;18.03557;19.53192;13.67248;17.67403;18.47766;15.97428;15.11219;15.75262;18.93841;13.48522;18.8865;18.77992;15.57727;16.94857;16.94648;16.52221;18.35979;17.6779;18.35506;18.74217;19.02092;20.09323;18.7479;19.2728;23.45811;23.07509;22.62817;24.54688;20.91143;20.94808;24.19181;22.34319;22.31632;23.01751;61.03965;53.48315;54.8714;44.70605;65.86254;65.86254;65.86254;53.66412;53.66412;53.66412 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;. 9;12;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;7;7;8;9;9;9;12;7;7;12;12;12;10;4 8;11;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;6;7;8;8;8;11;6;6;11;11;11;10;4 8;11;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;6;7;8;8;8;11;6;6;11;11;11;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB1_A:ASP.18-.;7DB1_A:ARG.20-.;7DB1_A:PRO.22-.;7DB1_A:PRO.23-.;7DB1_A:VAL.24-.;7DB1_A:ARG.25-.;7DB1_A:CYS.27-.;7DB1_A:VAL.43-.;7DB1_A:ASN.44-.;7DB1_A:LEU.45-.;7DB1_A:PHE.46-.;7DB1_A:GLY.48-.;7DB1_A:GLU.49-.;7DB1_A:GLN.50-.;7DB1_A:PHE.51-.;7DB1_A:PHE.55-.;7DB1_A:LEU.56-.;7DB1_A:ASN.59-.;7DB1_A:GLN.61-.;7DB1_A:HIS.62-.;7DB1_A:SER.63-.;7DB1_A:VAL.64-.;7DB1_A:PRO.65-.;7DB1_A:THR.66-.;7DB1_A:LEU.74-.;7DB1_A:THR.75-.;7DB1_A:ASP.76-.;7DB1_A:SER.77-.;7DB1_A:HIS.78-.;7DB1_A:ALA.79-.;7DB1_A:ILE.80-.;7DB1_A:LEU.81-.;7DB1_A:LEU.109-.;7DB1_A:GLU.112-.;7DB1_A:CYS.113-.;7DB1_A:SER.114-.;7DB1_A:PHE.117-.;7DB1_A:ARG.118-.;7DB1_A:SER.121-.;7DB1_A:SER.125-.;7DB1_A:SER.172-.;7DB1_A:THR.176-.;7DB1_A:LEU.215-.;7DB1_B:ASN.107-.;7DB1_B:LEU.110-.;7DB1_B:PHE.111-.;7DB1_B:CYS.113-.;7DB1_B:SER.114-.;7DB1_B:PHE.115-.;7DB1_B:ARG.118-.;7DB1_B:ARG.119-.;7DB1_C:DC1..-.;7DB1_E:DMS..-. 0.0 0.0 3.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 18.68868;15.77318;14.42118;16.26418;15.5382;18.8398;17.87607;20.60976;18.73889;17.09651;20.34627;22.60817;21.19459;20.91891;20.59808;21.27716;22.22238;23.88257;26.179;27.72526 18.68868064880371;15.77318000793457;14.421180725097656;16.264179229736328;15.538200378417969;18.839799880981445;17.876070022583008;20.609760284423828;18.738889694213867;17.09650993347168;20.346271514892578;22.608169555664062;21.194589614868164;20.918909072875977;20.598079681396484;21.277158737182617;22.222381591796875;23.882570266723633;26.179000854492188;27.72525978088379 17.070470809936523;17.90397071838379;18.0224609375;17.251049041748047;18.279211044311523;18.423799514770508;18.985814094543457;19.437673568725586;19.94702434539795;19.847679138183594;20.6076602935791;21.317440032958984;21.839231491088867;19.964807510375977;19.47223472595215;22.856409072875977;24.557329177856445;24.5468807220459;24.060355186462402;26.422931671142578 False 20.0 20.0 0.0 0.2980709075927734 1.3620352745056152 1.83 0.2109 0.1738 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.02 0.45 3988.0 1.1262949100128523 25.66141016836407 24.31943130493164 1.83 1.83 2.22 7DB1 True 0.0370999999999999 False True 7DB1_GSH_D 7db1 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.83 7db1__1__1.A_1.B__1.C_1.D_1.E 7db1 1 holo 48 12 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.C;1.D;1.E A;A;A 2;3;4 7db1__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 19.618700000000004;3.7053;-6.684399999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;DC1:C:C6;DC1:F:C6;GSH:G:SG2 False True True 7 23 10 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.J;1.E;1.C;1.K A;A;A;B 5;4;2;5 1.B_114_103;1.A_78_68;1.A_50_40;1.A_62_52;1.A_75_65;1.A_77_67;1.A_64_54 1.A_21_11;1.A_22_12;1.A_23_13;1.A_45_35;1.A_50_40;1.A_51_41;1.A_61_51;1.A_62_52;1.A_63_53;1.A_64_54;1.A_65_55;1.A_75_65;1.A_76_66;1.A_77_67;1.A_78_68;1.A_112_102;1.A_113_103;1.A_117_107;1.A_121_111;1.B_110_99;1.B_114_103;1.B_118_107;1.B_119_108 14.0 2.21 18.0 1.45 23.0 ['C3,CA3,N3,C2'] ['843'] ['43.90'] ['17.63'] ['0.21'] ['4.86'] ['130.76'] ['CG1,CD1', 'CD1,N2', 'C2,N3'] ['2693', '1901', '1637'] ['1.51', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['2.44', '5.94', '5.57'] ['1.56', '1.46', '1.45'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2'] ['639', '7200', '29', '34'] ['113.38', '124.09', '113.84', '114.19'] ['3.41', '2.27', '2.33', '1.12'] ['0.05', '0.01', '1.13', '0.58'] ['2.41', '-2.15', '-2.24', '-3.27'] ['121.59', '119.21', '108.61', '110.52'] Pass GSH -646833 299 7DB1__G__GSH 0.977 0.103 17.57 1.0 20.0 1.0 B 302.0 G 3.0 . True 0.095;0.157;0.126;0.164;0.13;0.117;0.124;0.114;0.058;0.068;0.085;0.088;0.099;0.093;0.07;0.067;0.067;0.068;0.077;0.077;0.09;0.076;0.085;0.074;0.091;0.08;0.07;0.083;0.081;0.089;0.1;0.105;0.088;0.116;0.086;0.16;0.116;0.107;0.11;0.091;0.091;0.126;0.095;0.156;0.168;0.135;0.14;0.107;0.063;0.076;0.088;0.082;0.091;0.11 -0.326;1.002;0.485;1.802;0.375;0.276;-0.118;-0.272;-0.971;-0.985;-0.432;-0.324;-0.118;-0.338;-0.954;-0.636;-0.916;-0.773;-0.787;-0.652;-0.216;-0.922;-0.675;-0.722;-0.327;-0.72;-0.74;-0.707;-0.504;-0.36;-0.182;-0.006;-0.342;0.085;-0.382;0.656;0.124;-0.047;0.163;-0.479;-0.474;0.309;-0.654;1.601;1.056;0.694;0.13;-0.038;-0.826;-0.593;-0.342;-0.676;nan;nan 0.983;0.978;0.985;0.983;0.978;0.981;0.986;0.969;0.982;0.979;0.958;0.979;0.983;0.98;0.979;0.983;0.979;0.977;0.964;0.953;0.979;0.954;0.967;0.951;0.949;0.962;0.972;0.972;0.981;0.984;0.979;0.985;0.979;0.976;0.982;0.985;0.974;0.977;0.97;0.987;0.973;0.989;0.987;0.982;0.971;0.985;0.978;0.98;0.968;0.979;0.982;0.963;0.961;0.948 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.59223;19.32199;19.57789;16.65922;20.84077;20.20936;19.30081;19.19582;13.92238;11.78453;11.70125;14.50831;14.96152;13.24197;14.69299;12.92061;14.0851;14.46825;16.5593;15.40738;13.08336;14.44221;17.14053;14.51474;16.40228;15.7528;17.12235;13.17961;14.93566;16.41287;18.77737;17.90397;25.59538;14.34744;15.81031;14.96349;15.3462;15.31147;17.07415;14.16938;15.4048;15.16658;14.44719;15.18352;15.34795;14.21803;16.84274;14.83147;18.64467;16.9003;12.12631;13.61838;15.56048;13.18118;10.84872;14.98813;16.80216;14.60412;18.26815;19.14267;16.77851;12.27672;13.29762;16.29178;15.90273;12.13161;16.88887;14.98992;16.04929;17.8692;16.25793;17.25876;14.56153;16.57476;17.88526;19.53548;19.05656;21.31397;18.66206;22.505;14.70148;16.05161;16.50969;17.01821;15.679;18.88069;18.00273;19.3664;25.20371;24.00252;22.85412;14.8184;16.87726;16.75159;17.84574;17.54971;21.6057;16.26496;14.9276;16.36059;16.93432;18.98288;19.3187;15.08728;16.12696;15.229;15.8783;18.36758;14.02698;16.72783;14.5654;16.92064;14.94181;18.72907;14.33015;17.29265;16.03856;17.07545;15.59;16.87796;18.06687;14.38085;14.94514;15.52382;17.17994;17.99281;16.8881;17.61286;18.98182;14.57087;15.43178;15.45517;17.90431;18.27344;17.28976;19.31969;20.28209;20.69339;20.62257;20.35579;21.13337;18.66145;22.97872;21.3232;21.9;25.44945;26.41928;27.46398;22.16817;30.01805;23.57857;18.58891;24.36931;23.10491;22.20758;19.45965;22.3105;20.82954;22.05899;25.21429;27.48258;35.27293;26.17198;28.46959;25.85686;28.27726;25.31514;29.80855;25.6753;28.32628;24.04644;21.04074;25.75017;22.88144;23.67412;25.50926;24.76502;23.95906;27.76656;31.5934;23.90375;35.94833;21.55401;21.34134;20.2907;20.54285;21.88607;22.07429;22.574;24.88742;22.85158;26.27579;24.26746;27.49904;25.44344;24.84168;27.23143;27.89678;30.34324;25.92504;27.92185;26.06779;31.64749;25.95945;23.94601;25.1733;24.78771;22.30811;18.49225;18.56049;21.23998;18.93941;17.6904;25.4483;24.8197;27.81095;25.41826;26.05215;29.08685;28.3448;25.09883;22.08321;21.53993;18.85213;18.48675;21.14252;22.13365;18.62778;18.56229;18.84449;19.54189;20.20463;19.63943;18.43823;18.15066;20.51451;24.20343;23.66724;19.97422;20.3699;17.99227;21.02423;19.25375;19.94227;21.44605;18.5875;19.77973;18.87638;15.54629;16.07541;14.8484;16.8872;17.29954;17.67258;14.28285;16.13994;14.26414;16.56505;16.8431;16.5343;16.43952;17.29067;15.21747;17.20176;16.66247;14.07697;13.12833;14.81831;16.5684;17.69413;17.70502;18.65386;17.86648;18.71095;19.45385;16.93435;16.75063;17.77652;17.36232;15.84191;20.0572;15.25502;19.81742;16.33461;16.15716;14.88607;17.57428;17.69102;18.26611;21.6475;14.59784;14.09231;12.60951;14.55892;14.15765;13.56471;14.36841;16.89307;13.60326;11.80983;13.63078;15.68239;16.54937;14.12554;14.18745;14.37215;13.99986;16.26933;13.71991;15.93879;14.85326;12.84573;14.47307;16.1445;15.62903;13.08738;17.32538;17.13516;14.21107;14.62033;13.76031;15.90062;16.54832;13.71168;12.79341;14.21738;14.39332;15.19306;16.80651;19.66057;18.54656;13.49098;13.68362;14.44833;15.94133;13.18147;15.32412;14.05105;14.57766;14.25917;15.60576;17.00537;13.56017;14.4684;16.74109;16.29873;15.87638;16.61621;16.90206;15.44844;17.03945;18.06785;13.59356;20.14093;19.48955;18.84666;18.65305;22.59812;15.84499;17.17341;15.41421;17.33663;18.05197;20.21808;14.95744;15.34732;14.97671;16.76283;18.1073;17.28749;18.86969;17.04483;15.83793;20.73645;15.91394;13.67248;17.67403;18.47766;15.97428;15.11219;15.75262;18.93841;13.48522;18.8865;18.77992;15.57727;16.44441;19.20291;18.32344;19.58679;18.00111;17.73666;17.23521;21.55494;20.60525;20.91852;21.71384;24.43185;16.68846;15.06057;19.97579;17.72404;18.83341;17.38876;17.69926;17.50438;18.06781;21.14989;18.31643;19.14884;17.58522;19.56923;18.45162;23.94366;20.1353;16.68185;17.27566;18.1992;17.58885;20.73673;21.61752;21.17603;22.92658;23.08203;20.50387;21.35902;19.47793;19.28457;25.04468;66.38361;50.78952;49.54031;37.45117;59.46523;59.46523;59.46523;44.95826;44.95826;44.95826 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;7;7;12;12;12;9;12;7;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;7;12;12;7;7;7;8;9;10;4 8;8;11;6;6;11;11;11;8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;6;7;8;10;4 8;8;11;6;6;11;11;11;8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;6;11;11;6;6;6;7;8;10;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DB1_A:ASN.107-.;7DB1_A:LEU.110-.;7DB1_A:PHE.111-.;7DB1_A:CYS.113-.;7DB1_A:SER.114-.;7DB1_A:PHE.115-.;7DB1_A:ARG.118-.;7DB1_A:ARG.119-.;7DB1_B:ASP.18-.;7DB1_B:ARG.20-.;7DB1_B:SER.21-.;7DB1_B:PRO.22-.;7DB1_B:PRO.23-.;7DB1_B:VAL.24-.;7DB1_B:ARG.25-.;7DB1_B:CYS.27-.;7DB1_B:VAL.43-.;7DB1_B:ASN.44-.;7DB1_B:LEU.45-.;7DB1_B:PHE.46-.;7DB1_B:GLY.48-.;7DB1_B:GLU.49-.;7DB1_B:GLN.50-.;7DB1_B:PHE.51-.;7DB1_B:PHE.55-.;7DB1_B:LEU.56-.;7DB1_B:ASN.59-.;7DB1_B:GLN.61-.;7DB1_B:HIS.62-.;7DB1_B:SER.63-.;7DB1_B:VAL.64-.;7DB1_B:PRO.65-.;7DB1_B:THR.66-.;7DB1_B:LEU.74-.;7DB1_B:THR.75-.;7DB1_B:ASP.76-.;7DB1_B:SER.77-.;7DB1_B:HIS.78-.;7DB1_B:ALA.79-.;7DB1_B:ILE.80-.;7DB1_B:LEU.81-.;7DB1_B:LEU.109-.;7DB1_B:GLU.112-.;7DB1_B:CYS.113-.;7DB1_B:SER.114-.;7DB1_B:PHE.117-.;7DB1_B:ARG.118-.;7DB1_B:SER.121-.;7DB1_B:SER.125-.;7DB1_B:SER.172-.;7DB1_B:THR.176-.;7DB1_B:LEU.215-.;7DB1_F:DC1..-.;7DB1_I:DMS..-. 0.0 0.0 2.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 19.01078;15.45964;16.25088;13.92158;13.46733;14.46395;15.40467;17.64126;17.84904;15.86521;17.74964;16.36821;16.65478;16.40218;19.3055;18.16348;17.43041;23.02127;23.12055;23.85109 19.010780334472656;15.459639549255371;16.250879287719727;13.92158031463623;13.467329978942871;14.463950157165527;15.404668807983398;17.641260147094727;17.849040985107422;15.86521053314209;17.749643325805664;16.368207931518555;16.6547794342041;16.402179718017578;19.305498123168945;18.163480758666992;17.430410385131836;23.021270751953125;23.12055015563965;23.85108757019043 15.844989776611328;16.075408935546875;15.92636489868164;16.129961013793945;15.878300666809082;16.43951988220215;16.842920303344727;16.92064094543457;17.290672302246094;17.290672302246094;17.920656204223633;19.295034408569336;19.170854568481445;17.736661911010742;17.6150541305542;20.089425086975098;20.9268856048584;20.330300331115723;21.032485961914062;19.974218368530273 False 20.0 20.0 0.0 0.2963600158691406 1.3620352745056152 1.83 0.2109 0.1738 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.02 0.45 3988.0 1.1262949100128523 25.66141016836407 24.31943130493164 1.83 1.83 2.22 7DB1 True 0.0370999999999999 False True 7DB1_GSH_G 7db1 2020-10-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.83 7db1__1__1.A_1.B__1.F_1.G_1.I 7db1 1 holo 49 12 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.F;1.G;1.I B;B;B 2;3;4 7db1__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 8.01865;-4.7466;-20.27835 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;DC1:C:C6;DC1:F:C6;GSH:G:SG2 False True True 7 24 9 1.A_114_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B A;B 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.F;1.J;1.K B;A;B 2;5;5 1.B_62_51;1.B_77_66;1.B_117_106;1.B_64_53;1.B_50_39;1.B_78_67;1.A_114_104 1.A_110_100;1.A_114_104;1.A_115_105;1.A_118_108;1.A_119_109;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106;1.B_121_110 14.0 2.19 18.0 1.69 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.01'] ['17.71'] ['0.00'] ['4.86'] ['130.97'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.97', '5.71'] ['1.46', '1.46'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '372', '34', '303'] ['113.84', '113.04', '114.19', '112.74'] ['2.33', '2.23', '1.12', '3.47'] ['1.10', '0.01', '2.36', '0.01'] ['-2.23', '-2.07', '-4.86', '2.55'] ['108.64', '108.41', '108.73', '121.60'] Pass GSH -648178 289 5G5A__E__GSH 0.967 0.062 31.8 1.0 20.0 1.0 A 1221.0 E 2.0 . True 0.077;0.093;0.074;0.082;0.082;0.084;0.083;0.091;0.102;0.099;0.087;0.104;0.115;0.117;0.086;0.079;0.082;0.075;0.122;0.113;0.083;0.083;0.104;0.097;0.098;0.086;0.085;0.1;0.08;0.098;0.067;0.082;0.147;0.091;0.086;0.179 -0.787;-0.413;-0.722;-0.436;-0.486;-0.489;-0.513;-0.198;-0.458;-0.127;-0.644;-0.238;0.063;0.434;-0.875;-0.743;-0.541;-0.609;-0.351;-0.482;-0.662;-0.418;-0.093;-0.249;0.143;-0.781;-0.432;-0.273;-0.731;-0.474;-0.828;-0.479;0.779;-0.445;-0.875;nan 0.972;0.96;0.967;0.963;0.981;0.986;0.977;0.974;0.974;0.975;0.97;0.933;0.913;0.942;0.929;0.958;0.972;0.976;0.957;0.954;0.966;0.982;0.966;0.965;0.97;0.959;0.98;0.969;0.983;0.964;0.979;0.956;0.948;0.953;0.972;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.15;25.91;25.84;26.88;26.5;27.14;30.16;29.03;27.6;25.03;31.91;30.54;28.49;29.49;31.63;31.33;28.6;30.83;34.52;28.52;31.23;33.81;37.58;38.0;39.62;36.9;36.32;24.81;26.77;26.08;27.37;26.59;28.63;24.93;25.62;27.33;24.71;23.9;26.88;28.6;25.05;23.85;22.56;25.08;27.3;27.46;28.96;32.35;21.82;22.95;23.05;22.88;24.28;27.0;26.4;31.26;28.23;30.09;30.09;24.55;26.96;23.43;25.55;25.71;22.19;19.55;24.13;24.7;24.29;24.04;23.1;22.26;22.03;22.64;21.96;22.44;21.83;24.58;28.5;33.35;25.89;28.34;29.44;31.34;37.22;29.85;30.65;34.19;37.61;32.12;37.6;38.61;45.31;42.13;41.81;41.99;41.22;47.95;36.19;35.92;40.47;35.49;36.64;40.06;44.21;41.58;39.28;39.21;44.23;45.96;44.37;44.78;58.45;48.46;51.93;49.63;47.77;50.29;51.22;51.0;39.31;36.45;39.74;39.32;35.56;36.17;33.51;33.76;34.19;33.99;29.99;35.45;32.19;30.12;30.11;32.45;31.68;30.35;29.7;27.51;28.67;29.64;31.69;32.26;30.43;29.09;27.4;26.76;26.58;29.11;29.55;31.37;31.81;32.05;32.3;26.46;29.14;29.27;30.06;31.47;32.26;42.12;47.3;48.64;28.0;30.05;28.53;29.23;31.04;35.07;36.82;48.1;53.11;27.49;29.37;27.03;27.85;27.43;27.2;31.86;27.89;25.76;23.99;27.2;26.86;22.52;24.85;25.99;26.62;28.07;29.89;26.35;30.02;29.47;30.69;28.76;26.21;25.88;25.96;28.19;31.55;30.56;25.78;29.72;26.13;27.66;31.68;36.29;25.1;23.87;24.11;20.98;25.76;30.9;32.03;33.56;35.42;24.88;23.25;24.11;24.68;25.44;22.97;20.84;23.04;21.93;23.85;22.24;29.35;31.06;32.03;21.36;21.19;22.28;25.1;23.41;23.4;26.57;26.44;24.27;26.61;25.27;27.96;23.3;24.23;26.5;28.64;27.49;22.55;22.67;25.96;25.87;24.08;30.62;30.09;28.63;24.17;28.22;31.74;27.83;27.22;29.13;28.79;30.65;30.62;31.36;35.95;32.11;40.83;45.35;43.31;40.82;47.63;52.99;54.26;56.25;22.57;24.24;23.66;22.75;25.52;29.41;31.18;32.58;23.86;25.61;27.1;29.87;30.38;32.2;33.94;36.35;34.13;51.06;51.02;54.01;44.05;50.06;49.92;43.13;43.56;41.39;41.67;44.51;39.17;44.02;44.26;42.97;40.36;44.64;53.95;56.4;52.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;8;7;9;12;5;12;8;10;9;9;15;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;10;9;13;9;9;10;20 8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;8;9;20 8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_A:LEU.8-.;5G5A_A:ASP.9-.;5G5A_A:PHE.10-.;5G5A_A:PRO.12-.;5G5A_A:SER.13-.;5G5A_A:MET.14-.;5G5A_A:PHE.15-.;5G5A_A:GLY.16-.;5G5A_A:ARG.18-.;5G5A_A:THR.19-.;5G5A_A:GLN.35-.;5G5A_A:ASP.36-.;5G5A_A:LEU.37-.;5G5A_A:TRP.38-.;5G5A_A:LYS.40-.;5G5A_A:LEU.44-.;5G5A_A:ASN.48-.;5G5A_A:HIS.51-.;5G5A_A:LYS.52-.;5G5A_A:LYS.53-.;5G5A_A:ILE.54-.;5G5A_A:PRO.55-.;5G5A_A:VAL.56-.;5G5A_A:VAL.64-.;5G5A_A:CYS.65-.;5G5A_A:GLU.66-.;5G5A_A:SER.67-.;5G5A_A:LEU.68-.;5G5A_A:ILE.69-.;5G5A_A:GLN.70-.;5G5A_A:ASP.103-.;5G5A_A:TYR.107-.;5G5A_A:LEU.216-.;5G5A_B:ASP.100-.;5G5A_B:LYS.104-.;5G5A_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 28.57;27.05;28.15;25.48;26.67;31.76;29.76;33.05;30.08;29.78;30.62;30.71;29.66;30.18;37.82;33.44;34.89;37.63;40.55;40.15 28.56999969482422;27.049999237060547;28.149999618530273;25.479999542236328;26.670000076293945;31.760000228881836;29.760000228881836;33.04999923706055;30.079999923706055;29.780000686645508;30.6200008392334;30.71000099182129;29.65999984741211;30.18000030517578;37.81999969482422;33.44000244140625;34.88999938964844;37.62999725341797;40.54999923706055;40.14999771118164 30.079999923706055;29.549999237060547;28.380001068115234;27.200000762939453;27.489999771118164;29.760000228881836;29.780000686645508;30.264999389648438;30.68000030517578;30.389999389648438;31.35999870300293;32.15499973297119;31.23000144958496;31.135001182556152;30.0649995803833;35.4900016784668;36.17999839782715;39.16999816894531;39.209999084472656;38.494998931884766 False 20.0 20.0 0.0 0.2760727405548095 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_E 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__1__1.A_1.B__1.E_1.F 5g5a 1 artifact 35 16 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.E;1.F A;A 2;2 5g5a__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -12.1664;-18.3256;-10.6578 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:I:SG2;GSH:E:SG2;GSH:J:SG2;GSH:F:SG2 False True True 8 22 13 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.F;1.M A;A 2;3 1.A_68_66;1.A_18_16;1.A_40_38;1.A_66_64;1.A_54_52;1.A_53_51;1.A_67_65;1.B_104_102 1.A_10_8;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_37_35;1.A_40_38;1.A_44_42;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_70_68;1.A_103_101;1.B_100_98;1.B_104_102 14.0 1.1 18.0 1.44 23.0 ['CB1,CA1'] ['31'] ['1.53'] ['0.02'] ['0.00'] ['2.39'] ['1.58'] ['CB1,CA1,N1', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['31', '29', '34', '241'] ['110.17', '113.84', '114.19', '113.06'] ['2.62', '2.33', '1.12', '3.08'] ['2.03', '3.38', '0.69', '1.23'] ['-2.95', '-3.21', '2.83', '-2.24'] ['102.44', '106.36', '117.38', '106.17'] Pass GSH -648179 290 5G5A__F__GSH 0.897 0.179 46.66 1.0 20.0 1.0 A 1222.0 F 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;15;8;7;9;12;5;9;15;10;10;10;9;8;9;13;6;12;15;12;15;9;10;9;5;9;20 8;11;14;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 8;11;14;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_A:ASP.9-.;5G5A_A:PHE.10-.;5G5A_A:TRP.11-.;5G5A_A:PRO.12-.;5G5A_A:SER.13-.;5G5A_A:MET.14-.;5G5A_A:PHE.15-.;5G5A_A:GLY.16-.;5G5A_A:LEU.37-.;5G5A_A:TRP.38-.;5G5A_A:LYS.40-.;5G5A_A:LYS.52-.;5G5A_A:LYS.53-.;5G5A_A:ILE.54-.;5G5A_A:PRO.55-.;5G5A_A:ASP.103-.;5G5A_A:TYR.107-.;5G5A_A:ALA.108-.;5G5A_A:ARG.111-.;5G5A_A:TRP.114-.;5G5A_A:PHE.160-.;5G5A_A:TRP.163-.;5G5A_A:LEU.212-.;5G5A_A:LYS.215-.;5G5A_A:LEU.216-.;5G5A_A:GLY.217-.;5G5A_A:ILE.218-.;5G5A_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 51.06;51.02;54.01;44.05;50.06;49.92;43.13;43.56;41.39;41.67;44.51;39.17;44.02;44.26;42.97;40.36;44.64;53.95;56.4;52.97 51.060001373291016;51.02000045776367;54.0099983215332;44.04999923706055;50.060001373291016;49.92000198364258;43.12999725341797;43.560001373291016;41.38999938964844;41.66999816894531;44.5099983215332;39.16999816894531;44.02000045776367;44.26000213623047;42.970001220703125;40.36000061035156;44.63999938964844;53.95000076293945;56.400001525878906;52.970001220703125 44.71000099182129;43.560001373291016;43.64000129699707;41.880001068115234;44.385000228881836;42.970001220703125;41.58000183105469;40.10499954223633;37.90999984741211;37.81999969482422;35.95000076293945;35.32499885559082;32.229997634887695;31.260000228881836;30.770000457763672;37.010000228881836;37.81999969482422;38.93000030517578;37.81999969482422;41.60499954223633 False 20.0 20.0 0.0 0.3232541084289551 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_F 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__1__1.A_1.B__1.E_1.F 5g5a 1 artifact 35 16 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.E;1.F A;A 2;2 5g5a__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -15.1474;-22.985;-9.4497 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:I:SG2;GSH:E:SG2;GSH:J:SG2;GSH:F:SG2 False True True 2 13 3 1.A_107_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_111_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.M;1.E A;A 3;2 1.A_111_109;1.A_107_105 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_37_35;1.A_38_36;1.A_53_51;1.A_54_52;1.A_107_105;1.A_111_109;1.A_212_210;1.A_216_214 14.0 0.96 18.0 1.69 23.0 ['CG1,CB1,CA1', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA3,N3,C2', 'O32,C3,CA3'] ['29', '85', '3515', '655', '303'] ['113.84', '109.76', '120.45', '121.37', '112.74'] ['2.33', '2.06', '2.10', '2.48', '3.47'] ['0.06', '1.34', '0.01', '0.38', '0.09'] ['2.73', '2.74', '-2.61', '3.15', '2.88'] ['120.20', '115.42', '114.97', '129.19', '122.74'] Pass GSH -648180 291 5G5A__G__GSH 0.957 0.087 27.33 1.0 20.0 1.0 B 1221.0 G 2.0 . True 0.088;0.079;0.089;0.086;0.081;0.072;0.07;0.087;0.093;0.078;0.11;0.14;0.082;0.091;0.089;0.124;0.08;0.079;0.075;0.064;0.105;0.109;0.097;0.102;0.097;0.104;0.08;0.074;0.076;0.131;0.15;0.1;0.099;0.106;0.202;0.177 -0.493;-0.977;-0.519;-0.525;-0.559;-0.624;-0.701;-0.43;-0.281;-0.43;-0.334;0.675;-0.722;-0.445;-0.519;0.609;-0.962;-0.743;-0.657;-0.802;-0.598;-0.54;-0.342;-0.062;-0.249;-0.093;-0.309;-0.951;-0.593;0.421;0.868;-0.443;-0.317;0.071;2.009;nan 0.966;0.968;0.978;0.986;0.984;0.992;0.985;0.98;0.963;0.973;0.976;0.965;0.973;0.964;0.948;0.968;0.958;0.981;0.971;0.98;0.952;0.969;0.971;0.983;0.979;0.984;0.988;0.977;0.979;0.97;0.955;0.978;0.964;0.953;0.921;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.49;22.74;21.65;23.48;23.66;26.42;29.68;29.12;22.76;26.18;30.24;28.14;27.73;29.62;33.19;31.14;31.59;20.65;19.26;18.91;20.6;20.07;19.14;20.05;20.41;17.65;17.88;21.08;22.24;19.86;22.03;23.38;24.78;22.61;22.47;22.06;21.37;24.41;23.76;28.71;31.23;28.46;29.64;28.55;20.69;22.99;22.02;21.99;25.68;27.02;25.73;22.3;20.33;20.12;23.62;21.09;21.79;20.43;23.24;19.37;21.28;24.71;25.51;29.2;28.76;20.99;22.39;20.88;20.44;23.29;23.67;23.66;26.77;27.29;25.91;24.86;21.15;21.03;21.77;20.18;19.21;18.35;21.37;17.57;21.09;22.7;24.62;20.95;23.91;21.25;23.35;20.21;18.79;20.32;20.14;23.41;25.89;20.9;20.15;21.83;24.87;26.39;23.17;21.42;21.45;25.48;21.03;29.45;27.09;28.89;31.36;31.41;34.72;32.72;35.77;22.44;27.53;28.69;26.7;28.72;27.91;27.96;32.84;29.72;31.02;31.47;32.59;32.65;34.57;33.86;33.81;38.05;35.46;34.3;39.4;35.11;38.53;26.69;27.41;26.45;23.76;25.75;24.51;26.07;26.2;24.63;22.84;25.4;24.37;21.68;24.55;23.42;23.2;22.35;22.61;22.62;24.62;23.47;23.6;24.31;24.82;22.16;23.25;22.21;24.18;22.32;24.5;25.24;26.76;28.34;27.95;29.9;22.23;26.05;26.85;23.52;24.21;29.33;30.02;38.04;43.46;24.29;22.42;26.54;22.9;25.86;26.08;30.06;37.67;42.2;21.92;21.75;20.52;22.15;21.29;24.87;20.58;24.68;20.47;19.41;18.42;18.92;18.66;20.34;21.24;18.32;20.92;19.37;20.5;19.63;22.72;22.17;20.92;20.63;23.31;20.27;21.05;22.82;24.73;20.64;23.51;25.05;23.29;21.85;25.44;21.02;21.87;20.26;20.19;24.93;25.33;25.78;28.75;28.41;19.39;21.84;18.1;20.24;21.64;22.59;19.56;22.9;23.85;20.36;24.65;27.88;32.7;30.43;21.36;21.33;20.14;20.74;23.24;24.56;23.82;24.91;19.59;19.89;21.28;21.51;18.29;21.9;22.06;21.97;21.64;23.27;23.84;26.79;24.47;24.77;31.9;28.97;31.65;24.05;26.96;30.42;27.4;27.13;28.01;30.21;30.45;32.21;32.31;31.8;39.53;46.98;47.73;53.92;48.95;45.41;55.06;52.73;48.31;48.04;45.02;50.02;50.93;49.62;46.96;45.29;47.51;43.1;39.4;41.08;43.64;44.06;41.84;43.36;43.09;48.5;59.13;63.35;59.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;12;8;7;9;12;5;12;8;10;9;9;15;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;10;9;13;9;20 8;9;8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;20 8;9;8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_A:ASP.100-.;5G5A_A:LYS.104-.;5G5A_B:LEU.8-.;5G5A_B:ASP.9-.;5G5A_B:PHE.10-.;5G5A_B:PRO.12-.;5G5A_B:SER.13-.;5G5A_B:MET.14-.;5G5A_B:PHE.15-.;5G5A_B:GLY.16-.;5G5A_B:ARG.18-.;5G5A_B:THR.19-.;5G5A_B:GLN.35-.;5G5A_B:ASP.36-.;5G5A_B:LEU.37-.;5G5A_B:TRP.38-.;5G5A_B:LYS.40-.;5G5A_B:LEU.44-.;5G5A_B:ASN.48-.;5G5A_B:HIS.51-.;5G5A_B:LYS.52-.;5G5A_B:LYS.53-.;5G5A_B:ILE.54-.;5G5A_B:PRO.55-.;5G5A_B:VAL.56-.;5G5A_B:VAL.64-.;5G5A_B:CYS.65-.;5G5A_B:GLU.66-.;5G5A_B:SER.67-.;5G5A_B:LEU.68-.;5G5A_B:ILE.69-.;5G5A_B:GLN.70-.;5G5A_B:ASP.103-.;5G5A_B:TYR.107-.;5G5A_B:LEU.216-.;5G5A_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 28.11;25.49;22.29;24.24;22.36;26.83;26.1;29.74;29.46;28.6;27.94;25.89;24.12;29.43;36.17;22.06;23.28;30.54;30.84;33.02 28.110000610351562;25.489999771118164;22.290000915527344;24.240001678466797;22.35999870300293;26.829999923706055;26.100000381469727;29.740001678466797;29.459999084472656;28.600000381469727;27.940000534057617;25.889999389648438;24.1200008392334;29.43000030517578;36.16999816894531;22.059999465942383;23.280000686645508;30.540000915527344;30.84000015258789;33.02000045776367 26.09000015258789;24.770000457763672;24.030000686645508;23.90999984741211;23.349998474121094;25.329999923706055;24.93000030517578;26.079999923706055;27.984999656677246;25.674999237060547;26.770000457763672;26.15000057220459;24.869998931884766;26.079999923706055;25.85999870300293;27.925000190734863;28.70500087738037;29.720001220703125;29.740001678466797;30.059999465942383 False 20.0 20.0 0.0 0.3603835105895996 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_G 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__1__1.A_1.B__1.G_1.H 5g5a 1 artifact 35 16 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.G;1.H B;B 2;2 5g5a__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -19.1907;-10.27175;11.12925 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:I:SG2;GSH:F:SG2;GSH:G:SG2;GSH:E:SG2;GSH:J:SG2;GSH:H:SG2 False True True 8 22 13 1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.H;1.M;1.N B;A;B 2;3;3 1.B_66_64;1.B_18_16;1.B_68_66;1.B_54_52;1.B_40_38;1.B_67_65;1.B_53_51;1.A_104_102 1.A_100_98;1.A_104_102;1.B_10_8;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_37_35;1.B_40_38;1.B_44_42;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_70_68;1.B_103_101 14.0 1.54 18.0 1.55 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.26'] ['35.69'] ['0.73'] ['3.54'] ['154.86'] ['O12,C1', 'CG1,CD1', 'CA2,C2', 'O2,C2', 'O32,C3'] ['7199', '2693', '3516', '10000', '9831'] ['1.30', '1.51', '1.52', '1.23', '1.30'] ['0.03', '0.02', '0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.50', '2.15', '-3.38', '2.26', '-2.62'] ['1.22', '1.55', '1.44', '1.27', '1.21'] ['CB1,CA1,N1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['31', '2669', '34', '34'] ['110.17', '122.02', '111.28', '114.19'] ['2.62', '1.83', '1.43', '1.12'] ['1.26', '0.02', '1.24', '1.34'] ['-2.66', '2.27', '-2.55', '-3.96'] ['103.21', '126.16', '107.65', '109.75'] Pass GSH -648181 292 5G5A__H__GSH 0.949 0.177 47.66 1.0 20.0 1.0 B 1222.0 H 2.0 . True 0.086;0.081;0.072;0.07;0.087;0.093;0.078;0.089;0.124;0.08;0.105;0.109;0.097;0.102;0.099;0.106;0.096;0.157;0.135;0.087;0.076;0.142;0.184;0.202;0.246;0.167;0.087 -0.525;-0.559;-0.624;-0.701;-0.43;-0.281;-0.43;-0.519;0.609;-0.962;-0.598;-0.54;-0.342;-0.062;-0.317;0.071;-0.122;0.393;0.885;-0.42;-0.594;0.667;0.552;2.009;2.57;1.256;nan 0.986;0.984;0.992;0.985;0.98;0.963;0.973;0.948;0.968;0.958;0.952;0.969;0.971;0.983;0.964;0.953;0.933;0.931;0.957;0.97;0.965;0.962;0.924;0.921;0.959;0.867;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.65;17.88;21.08;22.24;19.86;22.03;23.38;24.78;22.61;22.47;22.06;21.37;24.41;23.76;28.71;31.23;28.46;29.64;28.55;20.69;22.99;22.02;21.99;25.68;27.02;25.73;22.3;20.33;20.12;23.62;21.09;21.79;20.43;23.24;19.37;21.28;24.71;25.51;29.2;28.76;20.99;22.39;20.88;20.44;23.29;23.67;23.66;26.77;27.29;25.91;24.86;21.15;21.03;21.77;20.18;22.44;27.53;28.69;26.7;28.72;27.91;27.96;32.84;29.72;31.02;31.47;32.59;32.65;34.57;33.86;33.81;38.05;35.46;34.3;39.4;35.11;38.53;26.69;27.41;26.45;23.76;25.75;24.51;26.07;26.2;24.63;22.23;26.05;26.85;23.52;24.21;29.33;30.02;38.04;43.46;24.29;22.42;26.54;22.9;25.86;26.08;30.06;37.67;42.2;21.92;21.75;20.52;22.15;21.29;24.87;20.58;24.68;20.47;19.41;18.42;18.92;18.66;20.34;21.24;23.27;23.84;26.79;24.47;24.77;31.9;28.97;31.65;24.05;26.96;30.42;27.4;27.13;28.01;30.21;30.45;32.21;32.31;31.8;39.53;29.57;37.09;35.86;35.0;39.26;26.74;29.24;31.51;37.01;32.18;39.58;41.76;46.69;47.31;47.91;43.04;33.88;30.61;34.51;36.86;37.98;34.03;40.77;38.01;30.65;37.43;40.54;36.79;43.96;35.34;21.99;25.65;27.49;22.56;22.93;25.61;23.12;25.79;24.33;25.28;24.83;23.33;26.05;29.5;27.33;22.51;24.05;25.38;26.73;23.54;25.91;30.5;24.76;26.32;29.85;35.71;34.85;38.15;30.68;29.97;34.64;37.99;40.74;43.52;42.96;43.96;44.28;47.09;53.71;58.3;62.72;57.83;46.98;47.73;53.92;48.95;45.41;55.06;52.73;48.31;55.64;62.47;57.06;56.24;52.39;47.81;49.13;53.04;45.22;45.56;46.62;45.42;28.11;25.49;22.29;24.24;22.36;26.83;26.1;29.74;29.46;28.6;27.94;25.89;24.12;29.43;36.17;22.06;23.28;30.54;30.84;33.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;8;7;9;12;5;9;15;10;10;10;9;8;9;13;6;12;15;12;15;9;10;9;5;9;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_B:ASP.9-.;5G5A_B:PHE.10-.;5G5A_B:PRO.12-.;5G5A_B:SER.13-.;5G5A_B:MET.14-.;5G5A_B:PHE.15-.;5G5A_B:GLY.16-.;5G5A_B:LEU.37-.;5G5A_B:TRP.38-.;5G5A_B:LYS.40-.;5G5A_B:LYS.52-.;5G5A_B:LYS.53-.;5G5A_B:ILE.54-.;5G5A_B:PRO.55-.;5G5A_B:ASP.103-.;5G5A_B:TYR.107-.;5G5A_B:ALA.108-.;5G5A_B:ARG.111-.;5G5A_B:TRP.114-.;5G5A_B:PHE.160-.;5G5A_B:TRP.163-.;5G5A_B:LEU.212-.;5G5A_B:LYS.215-.;5G5A_B:LEU.216-.;5G5A_B:GLY.217-.;5G5A_B:ILE.218-.;5G5A_G:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 48.04;45.02;50.02;50.93;49.62;46.96;45.29;47.51;43.1;39.4;41.08;43.64;44.06;41.84;43.36;43.09;48.5;59.13;63.35;59.24 48.040000915527344;45.02000045776367;50.02000045776367;50.93000030517578;49.619998931884766;46.96000289916992;45.290000915527344;47.5099983215332;43.099998474121094;39.400001525878906;41.08000183105469;43.63999938964844;44.060001373291016;41.84000015258789;43.36000061035156;43.09000015258789;48.5;59.12999725341797;63.349998474121094;59.2400016784668 42.02000045776367;41.42000198364258;43.36000061035156;44.060001373291016;43.09499931335449;37.9900016784668;36.47999954223633;35.224998474121094;32.30999755859375;34.63999938964844;31.110000610351562;32.18000030517578;30.434999465942383;29.459999084472656;27.21000099182129;35.81999969482422;37.3799991607666;39.26000213623047;35.81999969482422;40.86000061035156 False 20.0 20.0 0.0 0.2773013114929199 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_H 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__1__1.A_1.B__1.G_1.H 5g5a 1 artifact 35 16 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.G;1.H B;B 2;2 5g5a__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -17.986349999999998;-15.406899999999998;13.163600000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:I:SG2;GSH:F:SG2;GSH:G:SG2;GSH:E:SG2;GSH:J:SG2;GSH:H:SG2 False True True 3 13 3 1.B_107_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_111_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.N;1.G B;B 3;2 1.B_53_51;1.B_107_105;1.B_111_109 1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_37_35;1.B_38_36;1.B_53_51;1.B_54_52;1.B_107_105;1.B_111_109;1.B_212_210;1.B_216_214 14.0 1.17 18.0 1.84 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['58.21'] ['51.62'] ['2.31'] ['2.72'] ['44.41'] ['CB2,CA2', 'CB2,SG2'] ['34', '136'] ['1.53', '1.81'] ['0.01', '0.02'] ['0.00', '0.01'] ['2.38', '-2.23'] ['1.55', '1.76'] ['CB1,CA1,N1', 'O12,C1,O11', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['31', '7200', '3342', '34', '34'] ['110.17', '124.09', '111.16', '111.28', '114.19'] ['2.62', '2.27', '2.72', '1.43', '1.12'] ['1.17', '0.01', '0.03', '4.76', '1.15'] ['-2.62', '-2.74', '2.01', '-5.02', '-3.78'] ['103.30', '117.86', '116.63', '104.13', '109.94'] Pass GSH -648182 293 5G5A__I__GSH 0.962 0.086 30.39 1.0 20.0 1.0 C 1221.0 I 2.0 . True 0.098;0.097;0.074;0.113;0.065;0.081;0.112;0.07;0.082;0.076;0.081;0.09;0.106;0.111;0.089;0.088;0.095;0.101;0.077;0.079;0.094;0.091;0.099;0.069;0.093;0.082;0.08;0.07;0.108;0.106;0.09;0.093;0.075;0.099;0.081;0.113;0.125 -0.318;-0.349;-0.722;0.144;-0.79;-0.549;0.16;-0.573;-0.529;-0.861;-0.479;-0.598;-0.206;-0.027;-0.268;-0.846;-0.385;-0.227;-0.574;-0.977;-0.758;-0.479;-0.118;-0.871;-0.338;-0.259;-0.866;-0.701;-0.094;-0.137;-0.598;-0.413;-0.64;-0.295;-0.604;-0.482;nan 0.962;0.944;0.975;0.953;0.974;0.977;0.955;0.988;0.983;0.975;0.979;0.932;0.945;0.926;0.925;0.924;0.96;0.966;0.972;0.976;0.971;0.977;0.956;0.978;0.984;0.984;0.974;0.988;0.967;0.978;0.978;0.962;0.963;0.935;0.972;0.969;0.952 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.85;22.73;24.46;23.94;22.36;22.87;25.88;23.85;20.41;21.6;25.93;26.23;23.79;27.4;25.78;29.36;24.23;30.5;26.55;24.94;30.22;30.58;31.85;31.45;28.64;33.09;28.33;20.67;23.61;25.65;27.14;25.97;25.04;27.8;24.61;24.39;24.21;21.26;27.87;27.22;23.46;26.79;24.39;23.57;25.09;28.27;31.5;30.41;24.29;24.84;21.89;22.95;25.3;27.5;31.01;34.2;32.0;31.13;30.46;23.82;22.95;22.57;23.12;20.36;20.29;21.94;20.2;22.8;21.73;24.7;22.31;24.29;19.47;21.58;19.86;19.77;19.68;20.46;19.04;24.12;22.5;22.8;18.96;21.94;21.57;20.11;24.08;30.48;23.5;24.21;26.01;26.53;27.88;27.0;23.82;24.51;29.31;24.8;28.8;32.56;26.22;28.3;30.52;35.99;29.82;33.52;28.74;32.14;32.15;30.54;33.85;34.71;35.63;29.18;32.42;32.33;35.03;32.24;32.97;34.02;35.74;40.49;38.84;36.67;39.22;39.0;43.4;41.97;29.77;25.85;28.92;27.45;28.42;28.16;30.97;33.46;30.13;27.25;28.96;29.19;26.5;26.48;25.34;26.66;26.18;23.97;23.57;24.33;23.65;23.64;26.05;25.97;22.86;23.44;27.93;24.74;26.66;28.84;26.89;29.93;27.99;36.45;29.88;26.79;27.64;28.51;27.02;29.75;35.04;38.67;42.28;47.22;25.5;26.51;25.62;24.2;28.87;31.95;30.25;36.26;44.55;23.67;23.28;21.42;24.36;24.8;26.33;29.11;27.86;20.88;20.83;21.81;21.98;20.11;19.34;19.65;20.87;20.49;19.48;20.21;21.44;23.04;22.8;21.64;23.17;20.87;21.56;23.37;24.03;23.66;21.49;19.72;21.64;24.25;24.29;28.97;19.89;23.45;23.92;21.91;24.07;28.57;27.97;28.1;34.48;20.97;20.7;21.93;21.71;22.75;22.51;20.03;23.35;21.66;22.02;25.56;28.28;33.08;25.4;19.22;21.12;22.56;21.82;22.84;23.56;20.62;24.84;21.93;21.13;21.53;19.34;18.97;21.45;20.47;21.99;22.05;24.06;25.45;29.09;25.35;25.68;31.09;29.23;31.15;26.43;28.49;32.48;32.05;27.79;28.56;30.03;31.1;31.91;32.97;37.16;39.12;41.96;41.4;49.23;48.29;39.88;44.81;41.12;40.77;22.32;23.82;20.77;24.64;26.57;27.92;33.88;31.6;24.11;26.46;30.01;28.44;30.01;35.44;43.08;47.46;43.77;50.92;48.25;58.2;59.52;49.77;45.43;44.65;46.84;37.97;44.19;44.04;44.99;41.04;44.64;48.63;48.33;55.34;59.78;59.96;60.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;8;7;9;12;5;9;12;8;10;9;9;15;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;10;9;13;9;9;10;20 8;8;11;7;6;8;11;4;8;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;8;9;20 8;8;11;7;6;8;11;4;8;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_C:LEU.8-.;5G5A_C:ASP.9-.;5G5A_C:PHE.10-.;5G5A_C:PRO.12-.;5G5A_C:SER.13-.;5G5A_C:MET.14-.;5G5A_C:PHE.15-.;5G5A_C:GLY.16-.;5G5A_C:MET.17-.;5G5A_C:ARG.18-.;5G5A_C:THR.19-.;5G5A_C:GLN.35-.;5G5A_C:ASP.36-.;5G5A_C:LEU.37-.;5G5A_C:TRP.38-.;5G5A_C:LYS.40-.;5G5A_C:LEU.44-.;5G5A_C:ASN.48-.;5G5A_C:HIS.51-.;5G5A_C:LYS.52-.;5G5A_C:LYS.53-.;5G5A_C:ILE.54-.;5G5A_C:PRO.55-.;5G5A_C:VAL.56-.;5G5A_C:VAL.64-.;5G5A_C:CYS.65-.;5G5A_C:GLU.66-.;5G5A_C:SER.67-.;5G5A_C:LEU.68-.;5G5A_C:ILE.69-.;5G5A_C:GLN.70-.;5G5A_C:ASP.103-.;5G5A_C:TYR.107-.;5G5A_C:LEU.216-.;5G5A_D:ASP.100-.;5G5A_D:LYS.104-.;5G5A_J:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 26.24;26.0;23.95;25.92;24.46;30.57;29.16;31.41;32.23;30.64;27.52;29.43;26.86;31.04;39.65;28.42;28.54;34.16;39.05;42.52 26.240001678466797;26.0;23.94999885559082;25.920000076293945;24.459999084472656;30.56999969482422;29.15999984741211;31.40999984741211;32.22999954223633;30.64000129699707;27.520000457763672;29.43000030517578;26.85999870300293;31.040000915527344;39.64999771118164;28.420000076293945;28.540000915527344;34.15999984741211;39.04999923706055;42.52000045776367 28.56999969482422;27.220001220703125;25.559999465942383;25.299999237060547;24.290000915527344;27.934999465942383;27.88499927520752;28.84000015258789;30.56999969482422;28.989999771118164;30.459999084472656;30.130001068115234;28.84000015258789;29.135000228881836;28.375;31.040000915527344;31.40999984741211;32.32500076293945;33.849998474121094;32.42000198364258 False 20.0 20.0 0.0 0.3276073932647705 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_I 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__2__1.C_1.D__1.I_1.J 5g5a 2 artifact 33 14 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.I;1.J C;C 2;2 5g5a__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -7.7508;40.502449999999996;11.648550000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:I:SG2;GSH:E:SG2;GSH:J:SG2;GSH:F:SG2 False True True 8 21 11 1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.J;1.O C;C 2;3 1.C_68_66;1.C_18_16;1.C_40_38;1.C_66_64;1.C_54_52;1.C_53_51;1.C_67_65;1.D_104_101 1.C_10_8;1.C_13_11;1.C_14_12;1.C_15_13;1.C_16_14;1.C_18_16;1.C_37_35;1.C_40_38;1.C_51_49;1.C_52_50;1.C_53_51;1.C_54_52;1.C_55_53;1.C_65_63;1.C_66_64;1.C_67_65;1.C_68_66;1.C_70_68;1.C_103_101;1.D_100_97;1.D_104_101 14.0 1.33 18.0 1.08 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['63.44'] ['33.20'] ['0.53'] ['1.63'] ['152.14'] ['CA2,C2', 'CB2,CA2', 'O32,C3'] ['3516', '34', '9831'] ['1.52', '1.53', '1.30'] ['0.03', '0.01', '0.03'] ['0.00', '0.02', '0.00'] ['-2.39', '-3.80', '-2.19'] ['1.46', '1.48', '1.23'] ['CB1,CA1,N1', 'CA2,CB2,SG2'] ['31', '34'] ['110.17', '114.19'] ['2.62', '1.12'] ['0.69', '0.69'] ['-2.44', '-2.15'] ['103.78', '111.78'] Pass GSH -648183 294 5G5A__J__GSH 0.952 0.125 49.66 1.0 20.0 1.0 C 1222.0 J 2.0 . True 0.097;0.074;0.113;0.065;0.081;0.112;0.07;0.111;0.089;0.088;0.079;0.094;0.091;0.099;0.093;0.075;0.08;0.095;0.115;0.087;0.082;0.077;0.089;0.099;0.128;0.098;0.086 -0.349;-0.722;0.144;-0.79;-0.549;0.16;-0.573;-0.027;-0.268;-0.846;-0.977;-0.758;-0.479;-0.118;-0.413;-0.64;-0.448;-0.567;0.383;-0.42;-0.444;-0.787;-0.831;-0.295;0.463;-0.32;nan 0.944;0.975;0.953;0.974;0.977;0.955;0.988;0.926;0.925;0.924;0.976;0.971;0.977;0.956;0.962;0.963;0.958;0.952;0.95;0.967;0.964;0.971;0.942;0.935;0.936;0.944;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.41;21.6;25.93;26.23;23.79;27.4;25.78;29.36;24.23;30.5;26.55;24.94;30.22;30.58;31.85;31.45;28.64;33.09;28.33;20.67;23.61;25.65;27.14;25.97;25.04;27.8;24.61;24.39;24.21;21.26;27.87;27.22;23.46;26.79;24.39;23.57;25.09;28.27;31.5;30.41;24.29;24.84;21.89;22.95;25.3;27.5;31.01;34.2;32.0;31.13;30.46;23.82;22.95;22.57;23.12;28.74;32.14;32.15;30.54;33.85;34.71;35.63;29.18;32.42;32.33;35.03;32.24;32.97;34.02;35.74;40.49;38.84;36.67;39.22;39.0;43.4;41.97;29.77;25.85;28.92;27.45;28.42;28.16;30.97;33.46;30.13;26.79;27.64;28.51;27.02;29.75;35.04;38.67;42.28;47.22;25.5;26.51;25.62;24.2;28.87;31.95;30.25;36.26;44.55;23.67;23.28;21.42;24.36;24.8;26.33;29.11;27.86;20.88;20.83;21.81;21.98;20.11;19.34;19.65;24.06;25.45;29.09;25.35;25.68;31.09;29.23;31.15;26.43;28.49;32.48;32.05;27.79;28.56;30.03;31.1;31.91;32.97;37.16;39.12;34.07;38.45;36.99;38.87;35.84;29.32;32.3;37.55;35.22;34.65;41.58;41.93;41.08;42.93;40.3;46.81;34.49;37.67;36.62;40.97;38.3;32.07;32.38;36.07;33.39;33.34;40.92;39.45;46.08;48.4;24.63;26.37;29.18;29.24;25.45;26.87;26.42;27.51;25.67;29.35;26.4;29.99;29.24;29.29;27.03;25.03;26.34;25.37;26.66;29.7;25.47;29.47;30.93;33.24;27.72;35.25;32.63;32.35;35.13;31.52;38.55;36.95;42.53;39.01;36.97;37.4;38.07;42.19;44.51;43.98;47.05;47.31;41.96;41.4;49.23;48.29;39.88;44.81;41.12;40.77;49.53;46.8;45.04;44.68;45.15;44.23;48.37;49.83;39.78;40.69;40.42;40.45;26.24;26.0;23.95;25.92;24.46;30.57;29.16;31.41;32.23;30.64;27.52;29.43;26.86;31.04;39.65;28.42;28.54;34.16;39.05;42.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;8;7;9;12;5;9;15;10;10;10;9;8;9;13;6;12;15;12;15;9;10;9;5;9;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_C:ASP.9-.;5G5A_C:PHE.10-.;5G5A_C:PRO.12-.;5G5A_C:SER.13-.;5G5A_C:MET.14-.;5G5A_C:PHE.15-.;5G5A_C:GLY.16-.;5G5A_C:LEU.37-.;5G5A_C:TRP.38-.;5G5A_C:LYS.40-.;5G5A_C:LYS.52-.;5G5A_C:LYS.53-.;5G5A_C:ILE.54-.;5G5A_C:PRO.55-.;5G5A_C:ASP.103-.;5G5A_C:TYR.107-.;5G5A_C:ALA.108-.;5G5A_C:ARG.111-.;5G5A_C:TRP.114-.;5G5A_C:PHE.160-.;5G5A_C:TRP.163-.;5G5A_C:LEU.212-.;5G5A_C:LYS.215-.;5G5A_C:LEU.216-.;5G5A_C:GLY.217-.;5G5A_C:ILE.218-.;5G5A_I:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 50.92;48.25;58.2;59.52;49.77;45.43;44.65;46.84;37.97;44.19;44.04;44.99;41.04;44.64;48.63;48.33;55.34;59.78;59.96;60.76 50.92000198364258;48.25;58.20000076293945;59.52000045776367;49.77000045776367;45.43000030517578;44.64999771118164;46.84000015258789;37.970001220703125;44.189998626708984;44.040000915527344;44.9900016784668;41.040000915527344;44.63999938964844;48.62999725341797;48.32999801635742;55.34000015258789;59.78000259399414;59.96000289916992;60.76000213623047 40.90500068664551;41.08000183105469;41.94500160217285;41.44500160217285;42.0;39.170000076293945;39.64999771118164;38.54999923706055;35.62999725341797;37.15999984741211;34.18000030517578;34.69499969482422;32.480003356933594;31.704999923706055;30.40999984741211;38.45000076293945;38.869998931884766;38.21000099182129;40.23499870300293;38.64999771118164 False 20.0 20.0 0.0 0.2512545585632324 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_J 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__2__1.C_1.D__1.I_1.J 5g5a 2 artifact 33 14 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.I;1.J C;C 2;2 5g5a__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -8.63795;45.621100000000006;13.793800000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:I:SG2;GSH:E:SG2;GSH:J:SG2;GSH:F:SG2 False True True 2 12 3 1.C_107_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.C_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_111_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C C 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.O;1.I C;C 3;2 1.C_111_109;1.C_107_105 1.C_10_8;1.C_12_10;1.C_13_11;1.C_14_12;1.C_15_13;1.C_37_35;1.C_38_36;1.C_53_51;1.C_54_52;1.C_107_105;1.C_111_109;1.C_216_214 14.0 1.02 18.0 2.03 23.0 ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['31', '93', '639', '7200', '34', '34'] ['110.17', '110.30', '113.38', '124.09', '111.28', '114.19'] ['2.62', '2.38', '3.41', '2.27', '1.43', '1.12'] ['4.78', '1.19', '0.08', '0.03', '3.18', '2.48'] ['-4.00', '2.85', '2.05', '-2.37', '-3.91', '-4.97'] ['99.69', '117.09', '120.36', '118.72', '105.71', '108.61'] Pass GSH -648184 295 5G5A__K__GSH 0.954 0.103 35.07 1.0 20.0 1.0 D 1221.0 K 2.0 . True 0.082;0.095;0.123;0.095;0.126;0.092;0.082;0.068;0.095;0.084;0.077;0.086;0.109;0.107;0.167;0.138;0.103;0.108;0.086;0.102;0.107;0.109;0.095;0.063;0.108;0.1;0.084;0.079;0.074;0.083;0.074;0.091;0.089;0.112;0.106;0.184 -0.589;-0.744;0.242;-0.381;0.485;-0.249;-0.486;-0.806;-0.234;-0.323;-0.845;-0.382;-0.303;-0.19;1.226;0.96;-0.627;-0.094;-0.475;-0.135;-0.569;-0.54;-0.388;-0.792;-0.004;-0.182;-0.209;-0.88;-0.629;-0.653;-0.868;-0.582;-0.477;0.209;-0.139;nan 0.943;0.972;0.956;0.953;0.949;0.963;0.955;0.967;0.976;0.976;0.968;0.968;0.94;0.93;0.912;0.892;0.907;0.94;0.962;0.957;0.957;0.965;0.971;0.979;0.965;0.942;0.985;0.964;0.976;0.981;0.982;0.963;0.963;0.954;0.945;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.6;24.52;23.77;23.66;24.94;29.63;34.16;31.71;26.64;28.24;29.95;29.91;29.06;30.92;35.69;36.29;34.28;25.78;27.73;30.44;29.81;31.31;31.18;32.3;35.91;30.77;30.92;35.31;30.32;33.18;28.52;28.54;32.33;29.43;27.87;40.3;30.25;31.38;32.92;34.93;35.99;33.29;40.7;35.59;29.48;35.44;32.72;31.12;33.15;40.07;36.09;32.19;26.04;21.27;23.96;26.87;26.58;21.89;24.43;29.41;25.41;25.44;29.45;34.7;32.11;23.34;24.07;23.98;24.59;25.1;23.78;29.89;28.38;29.61;30.64;31.09;25.32;24.13;26.51;23.25;23.71;20.75;26.39;22.96;21.95;21.33;22.53;24.5;21.3;23.05;23.39;25.02;25.78;21.83;24.57;25.45;25.31;27.61;30.23;33.19;40.72;41.39;32.35;31.62;32.37;36.18;33.65;36.99;37.91;44.51;46.44;41.99;48.82;47.4;47.1;35.67;47.27;48.0;39.29;46.25;45.64;45.03;49.17;44.76;46.27;41.7;46.45;53.11;51.62;56.97;48.98;58.33;53.14;46.09;53.53;54.35;52.74;35.61;33.46;36.99;36.89;38.5;35.55;37.01;34.63;33.66;30.82;29.55;30.84;26.86;27.65;27.62;30.03;30.44;26.95;27.47;23.0;25.52;26.59;28.87;26.17;27.45;26.44;26.82;24.31;26.47;27.02;26.39;29.77;28.5;30.65;25.93;25.74;28.62;30.0;31.83;28.6;27.92;35.5;44.35;45.75;26.97;28.02;23.45;26.24;29.01;32.7;34.71;40.3;49.01;25.69;24.79;23.1;28.74;29.44;29.67;34.33;31.0;26.2;23.97;28.17;23.89;25.55;24.22;25.79;26.38;27.17;26.27;30.88;29.62;31.97;29.77;29.84;29.04;28.77;26.82;30.93;28.49;32.3;25.22;23.85;23.16;24.7;28.05;30.56;24.61;25.18;22.25;21.75;25.83;26.93;30.29;32.07;32.12;22.22;21.11;21.27;22.77;19.74;21.74;21.39;20.09;21.69;20.91;25.68;29.67;34.13;32.38;23.92;21.77;22.62;21.76;24.54;24.64;27.13;28.72;22.82;25.67;25.82;27.31;23.77;25.76;25.32;29.52;26.62;22.43;25.03;24.92;28.4;24.43;29.93;28.12;30.38;26.32;28.93;28.28;30.79;31.57;31.36;44.8;36.67;43.19;37.52;47.15;51.43;45.71;53.03;51.99;46.41;51.48;54.73;58.57;59.73;54.34;50.71;54.37;49.24;61.48;53.51;49.37;50.48;36.17;51.13;52.93;51.1;47.38;49.31;53.83;44.45;51.48;61.64;63.07;70.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;12;8;7;9;12;5;12;8;10;9;9;15;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;10;9;13;9;20 8;9;8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;20 8;9;8;8;11;7;6;8;11;4;11;7;9;8;8;14;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;9;8;12;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_C:ASP.100-.;5G5A_C:LYS.104-.;5G5A_D:LEU.8-.;5G5A_D:ASP.9-.;5G5A_D:PHE.10-.;5G5A_D:PRO.12-.;5G5A_D:SER.13-.;5G5A_D:MET.14-.;5G5A_D:PHE.15-.;5G5A_D:GLY.16-.;5G5A_D:ARG.18-.;5G5A_D:THR.19-.;5G5A_D:GLN.35-.;5G5A_D:ASP.36-.;5G5A_D:LEU.37-.;5G5A_D:TRP.38-.;5G5A_D:LYS.40-.;5G5A_D:LEU.44-.;5G5A_D:ASN.48-.;5G5A_D:HIS.51-.;5G5A_D:LYS.52-.;5G5A_D:LYS.53-.;5G5A_D:ILE.54-.;5G5A_D:PRO.55-.;5G5A_D:VAL.56-.;5G5A_D:VAL.64-.;5G5A_D:CYS.65-.;5G5A_D:GLU.66-.;5G5A_D:SER.67-.;5G5A_D:LEU.68-.;5G5A_D:ILE.69-.;5G5A_D:GLN.70-.;5G5A_D:ASP.103-.;5G5A_D:TYR.107-.;5G5A_D:LEU.216-.;5G5A_L:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 32.04;34.75;30.03;27.48;26.03;31.6;31.17;29.85;33.07;33.32;27.58;28.7;28.77;30.79;40.31;34.95;45.99;49.7;48.28;56.89 32.040000915527344;34.75;30.030000686645508;27.479999542236328;26.030000686645508;31.600000381469727;31.170000076293945;29.849998474121094;33.06999969482422;33.31999969482422;27.579999923706055;28.700000762939453;28.770000457763672;30.790000915527344;40.30999755859375;34.95000076293945;45.9900016784668;49.70000076293945;48.28000259399414;56.88999938964844 29.610000610351562;28.274999618530273;27.44999885559082;26.390000343322754;26.545000076293945;29.52500057220459;29.40999984741211;31.09000015258789;32.40999984741211;30.790000915527344;32.92000198364258;33.19499969482422;31.600000381469727;32.82000160217285;31.489999771118164;35.829999923706055;38.5;42.85000038146973;41.70000076293945;45.334999084472656 False 20.0 20.0 0.0 0.3596444129943847 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_K 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__2__1.C_1.D__1.K_1.L 5g5a 2 artifact 35 19 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.K;1.L D;D 2;2 5g5a__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -19.000899999999994;49.75894999999999;-8.11955 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:J:SG2;GSH:K:SG2;GSH:F:SG2;GSH:H:SG2;GSH:I:SG2;GSH:E:SG2;GSH:L:SG2;GSH:G:SG2 False True True 8 22 14 1.D_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_66_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_53_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.P;1.L;1.O D;D;C 3;2;3 1.D_66_63;1.D_18_15;1.D_68_65;1.D_54_51;1.D_40_37;1.D_67_64;1.D_53_50;1.C_104_102 1.C_100_98;1.C_104_102;1.D_10_7;1.D_13_10;1.D_14_11;1.D_15_12;1.D_16_13;1.D_18_15;1.D_37_34;1.D_40_37;1.D_44_41;1.D_51_48;1.D_52_49;1.D_53_50;1.D_54_51;1.D_55_52;1.D_65_62;1.D_66_63;1.D_67_64;1.D_68_65;1.D_70_67;1.D_103_100 14.0 1.2 18.0 1.77 23.0 ['O32,C3,CA3,N3'] ['285'] ['139.99'] ['59.97'] ['0.13'] ['4.56'] ['-0.84'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.01'] ['2.76'] ['1.87'] ['O12,C1,CA1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'O2,C2,N3', 'CA2,CB2,SG2', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '2669', '34', '1637', '34', '303', '303'] ['113.38', '122.02', '111.28', '122.99', '114.19', '122.68', '112.74'] ['3.41', '1.83', '1.43', '2.15', '1.12', '4.04', '3.47'] ['0.06', '0.01', '2.81', '0.01', '0.36', '0.50', '0.03'] ['2.61', '2.20', '-3.65', '2.08', '-2.44', '-2.45', '2.54'] ['122.27', '126.05', '106.08', '127.46', '111.45', '112.80', '121.58'] Pass GSH -648185 296 5G5A__L__GSH 0.921 0.184 52.82 1.0 20.0 1.0 D 1222.0 L 2.0 . True 0.095;0.126;0.092;0.082;0.068;0.095;0.084;0.167;0.138;0.103;0.107;0.109;0.095;0.063;0.089;0.112;0.081;0.1;0.099;0.083;0.102;0.103;0.112;0.106;0.128;0.135;0.103 -0.381;0.485;-0.249;-0.486;-0.806;-0.234;-0.323;1.226;0.96;-0.627;-0.569;-0.54;-0.388;-0.792;-0.477;0.209;-0.428;-0.489;-0.018;-0.513;0.058;-0.206;-0.496;-0.139;0.463;0.525;nan 0.953;0.949;0.963;0.955;0.967;0.976;0.976;0.912;0.892;0.907;0.957;0.965;0.971;0.979;0.963;0.954;0.981;0.931;0.937;0.969;0.947;0.949;0.95;0.945;0.919;0.92;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.77;30.92;35.31;30.32;33.18;28.52;28.54;32.33;29.43;27.87;40.3;30.25;31.38;32.92;34.93;35.99;33.29;40.7;35.59;29.48;35.44;32.72;31.12;33.15;40.07;36.09;32.19;26.04;21.27;23.96;26.87;26.58;21.89;24.43;29.41;25.41;25.44;29.45;34.7;32.11;23.34;24.07;23.98;24.59;25.1;23.78;29.89;28.38;29.61;30.64;31.09;25.32;24.13;26.51;23.25;35.67;47.27;48.0;39.29;46.25;45.64;45.03;49.17;44.76;46.27;41.7;46.45;53.11;51.62;56.97;48.98;58.33;53.14;46.09;53.53;54.35;52.74;35.61;33.46;36.99;36.89;38.5;35.55;37.01;34.63;33.66;25.74;28.62;30.0;31.83;28.6;27.92;35.5;44.35;45.75;26.97;28.02;23.45;26.24;29.01;32.7;34.71;40.3;49.01;25.69;24.79;23.1;28.74;29.44;29.67;34.33;31.0;26.2;23.97;28.17;23.89;25.55;24.22;25.79;22.43;25.03;24.92;28.4;24.43;29.93;28.12;30.38;26.32;28.93;28.28;30.79;31.57;31.36;44.8;36.67;43.19;37.52;47.15;51.43;27.61;30.2;35.48;32.71;33.88;29.14;31.69;34.79;31.6;38.31;41.66;41.48;44.93;48.4;42.07;47.48;33.91;37.55;39.8;44.36;40.45;40.32;45.92;37.25;38.16;40.2;43.12;45.93;42.98;47.73;22.2;26.34;25.31;25.55;26.51;23.6;26.55;23.69;30.94;25.32;24.14;26.21;27.92;25.52;25.77;27.7;26.52;28.66;27.41;28.3;30.76;27.66;34.1;41.37;34.48;47.43;46.01;39.76;46.05;45.51;42.03;43.8;44.85;43.0;44.89;52.46;43.97;51.86;57.57;60.17;65.42;71.06;45.71;53.03;51.99;46.41;51.48;54.73;58.57;59.73;46.52;48.59;52.34;52.09;51.92;50.54;52.41;45.98;53.93;51.53;56.6;55.12;32.04;34.75;30.03;27.48;26.03;31.6;31.17;29.85;33.07;33.32;27.58;28.7;28.77;30.79;40.31;34.95;45.99;49.7;48.28;56.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;8;7;9;12;5;9;15;10;10;10;9;8;9;13;6;12;15;12;15;9;10;9;5;9;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 8;11;7;6;8;11;4;8;14;9;9;9;8;7;8;12;5;11;14;11;14;8;9;8;4;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5G5A_D:ASP.9-.;5G5A_D:PHE.10-.;5G5A_D:PRO.12-.;5G5A_D:SER.13-.;5G5A_D:MET.14-.;5G5A_D:PHE.15-.;5G5A_D:GLY.16-.;5G5A_D:LEU.37-.;5G5A_D:TRP.38-.;5G5A_D:LYS.40-.;5G5A_D:LYS.52-.;5G5A_D:LYS.53-.;5G5A_D:ILE.54-.;5G5A_D:PRO.55-.;5G5A_D:ASP.103-.;5G5A_D:TYR.107-.;5G5A_D:ALA.108-.;5G5A_D:ARG.111-.;5G5A_D:TRP.114-.;5G5A_D:PHE.160-.;5G5A_D:TRP.163-.;5G5A_D:LEU.212-.;5G5A_D:LYS.215-.;5G5A_D:LEU.216-.;5G5A_D:GLY.217-.;5G5A_D:ILE.218-.;5G5A_K:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 54.34;50.71;54.37;49.24;61.48;53.51;49.37;50.48;36.17;51.13;52.93;51.1;47.38;49.31;53.83;44.45;51.48;61.64;63.07;70.31 54.34000015258789;50.709999084472656;54.369998931884766;49.2400016784668;61.480003356933594;53.5099983215332;49.369998931884766;50.480003356933594;36.16999816894531;51.12999725341797;52.93000030517578;51.099998474121094;47.380001068115234;49.30999755859375;53.82999801635742;44.45000076293945;51.480003356933594;61.63999938964844;63.06999969482422;70.31000518798828 49.125;48.69000244140625;49.125;50.480003356933594;47.60500144958496;47.864999771118164;47.60500144958496;45.334999084472656;44.97999954223633;43.79999923706055;40.29999923706055;40.29999923706055;36.16999816894531;35.470001220703125;33.30500030517578;41.864999771118164;41.480003356933594;41.864999771118164;44.625;44.45000076293945 False 20.0 20.0 0.0 0.2548246383666992 2.510084629058838 1.95 0.2174 0.2046 1.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.76 0.46 7927.0 1.0631442448093855 33.65133777836969 31.01000022888184 1.95 1.95 3.00 5G5A True 0.0128 False True 5G5A_GSH_L 5g5a 2016-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.95 5g5a__2__1.C_1.D__1.K_1.L 5g5a 2 artifact 35 19 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.C;1.D C;D 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.K;1.L D;D 2;2 5g5a__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 -16.172449999999998;54.460800000000006;-6.846500000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:J:SG2;GSH:K:SG2;GSH:F:SG2;GSH:H:SG2;GSH:I:SG2;GSH:E:SG2;GSH:L:SG2;GSH:G:SG2 False True True 4 13 5 1.D_107_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.D_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_111_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_216_type:hydrophobic_contacts;1.D_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.D D 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9SHH7 1.P;1.K D;D 3;2 1.D_53_50;1.D_216_213;1.D_107_104;1.D_111_108 1.D_10_7;1.D_12_9;1.D_13_10;1.D_14_11;1.D_15_12;1.D_37_34;1.D_38_35;1.D_53_50;1.D_54_51;1.D_107_104;1.D_111_108;1.D_212_209;1.D_216_213 14.0 1.0 18.0 1.45 23.0 ['CB1,CA1,C1', 'O12,C1,O11', 'C2,CA2,N2', 'CB2,CA2,N2', 'O32,C3,CA3'] ['93', '7200', '3342', '34', '303'] ['110.30', '124.09', '111.16', '111.28', '112.74'] ['2.38', '2.27', '2.72', '1.43', '3.47'] ['0.36', '0.02', '0.05', '1.18', '0.02'] ['2.50', '-2.36', '2.35', '-2.50', '2.00'] ['116.26', '118.74', '117.56', '107.72', '119.70'] Pass GSH -654699 151 4Q5Q__E__GSH 0.897 0.188 45.23 1.0 2.0 1.0 B 301.0 E 2.0 . True 0.069;0.108;0.105;0.109;0.148;0.304;0.111;0.109;0.085;0.224;0.145 -0.778;0.208;-0.16;0.123;1.034;2.669;-0.061;-0.072;-0.38;2.557;nan 0.971;0.951;0.949;0.962;0.913;0.801;0.932;0.977;0.987;0.768;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.13;19.98;22.9;20.57;19.75;20.13;17.76;19.41;22.95;19.29;24.58;25.03;19.43;22.98;23.04;19.65;21.3;25.11;19.8;24.23;26.03;23.12;25.81;26.85;23.37;29.25;22.9;25.6;24.89;21.87;26.49;23.37;32.97;27.8;22.91;24.74;27.27;29.05;27.14;23.5;23.85;23.58;29.35;34.87;39.06;36.55;48.73;38.11;44.19;48.3;37.4;38.89;37.43;31.22;34.38;41.85;42.3;48.57;56.15;53.12;51.4;18.73;16.39;16.37;15.59;17.21;23.22;23.67;26.6;16.47;17.69;21.66;20.48;18.53;19.61;22.54;15.99;15.62;17.59;15.71;15.42;16.34;19.06;18.25;55.0;57.98;60.64;66.82;54.99;29.71;30.21;28.04;27.35;32.36;30.63;30.85;34.93;33.51;29.96;30.67;31.75;36.03;33.24;50.52;27.4;27.3;35.39;32.28;41.71 [False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;. 13;15;9;5;13;12;9;9;8;9;20 12;14;8;4;12;11;8;8;7;5;20 12;14;8;4;12;11;8;8;7;5;20 A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True 4Q5Q_B:TYR.8-.;4Q5Q_B:TRP.9-.;4Q5Q_B:ILE.11-.;4Q5Q_B:GLY.13-.;4Q5Q_B:TYR.14-.;4Q5Q_B:ARG.44-.;4Q5Q_B:ASN.60-.;4Q5Q_B:LEU.61-.;4Q5Q_B:PRO.62-.;4Q5Q_B:ILE.113-.;4Q5Q_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 2.0 2.0 0.0 False 31.95;58.51 31.94999885559082;58.5099983215332 32.58000087738037;27.399999618530273 False 2.0 2.0 0.0 0.0587375164031982 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False True 4Q5Q_GSH_E 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1__1.A_1.B__1.E_1.H 4q5q 1 artifact 23 20 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.E;1.H B;B 2;2 4q5q__1__1.E 1 E GSH SMALLMOLECULE cofactor 0 5.7595;9.341999999999999;-3.467 C[S] [H]C([H])([H])[S] 46.995546096 0.8137 0.0 0.0 0.0 2.0 True GSH:E:SG2;GSH:G:SG2;GSH:F:SG2;CYS:B:SG;GSH:H:SG2 False True True 0 4 0 1.B B 1 219 CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.H B 2 1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12 0.0 Pass GSH -654700 152 4Q5Q__H__GSH 0.926 0.145 32.69 1.0 20.0 1.0 B 304.0 H 2.0 . True 0.142;0.113;0.126;0.087;0.069;0.108;0.105;0.088;0.109;0.148;0.103;0.103;0.244;0.304;0.106;0.118;0.089;0.104;0.126;0.092;0.111;0.109;0.085;0.085;0.08;0.111;0.147;0.153;0.134;0.119;0.138;0.188 0.21;-0.241;-0.216;-0.509;-0.778;0.208;-0.16;-0.675;0.123;1.034;0.02;-0.205;3.014;2.669;0.158;0.13;-0.831;-0.026;0.485;-0.249;-0.061;-0.072;-0.38;-0.411;-0.499;-0.272;0.812;1.111;0.652;0.16;-0.047;nan 0.963;0.944;0.945;0.961;0.971;0.951;0.949;0.948;0.962;0.913;0.969;0.973;0.946;0.801;0.955;0.953;0.957;0.959;0.961;0.957;0.932;0.977;0.987;0.965;0.967;0.975;0.962;0.948;0.976;0.954;0.934;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.45;19.02;16.88;19.79;19.66;17.11;23.98;22.93;22.7;16.79;17.25;20.74;18.95;17.87;19.17;21.77;22.45;19.51;18.84;19.71;22.04;24.49;25.26;28.95;24.36;23.25;22.08;22.56;24.57;26.81;35.87;28.74;18.13;19.98;22.9;20.57;19.75;20.13;17.76;19.41;22.95;19.29;24.58;25.03;19.43;22.98;23.04;19.65;21.3;25.11;19.8;24.23;26.03;23.12;25.81;26.85;23.37;29.25;22.9;25.6;24.89;21.87;26.49;23.37;32.97;27.8;24.78;25.25;21.06;21.59;26.45;32.89;29.71;30.9;37.0;37.27;39.66;22.91;24.74;27.27;29.05;27.14;23.5;23.85;23.58;29.35;34.87;39.06;36.55;48.73;38.11;44.19;48.3;19.69;22.29;17.91;18.46;23.83;14.19;15.82;13.59;17.02;14.03;17.75;14.96;18.3;29.88;34.91;36.09;32.57;31.49;27.93;33.83;35.44;37.4;38.89;37.43;31.22;34.38;41.85;42.3;48.57;56.15;53.12;51.4;22.5;23.99;26.7;22.2;22.06;20.2;21.34;20.59;20.79;20.13;20.37;19.69;20.84;18.35;23.55;29.16;27.4;23.86;27.93;30.21;35.22;26.38;18.9;22.54;21.72;20.16;21.48;24.13;24.33;28.77;32.24;19.79;23.01;19.98;22.42;27.16;25.44;27.11;33.91;34.48;30.75;25.16;19.0;18.11;19.98;19.07;18.56;17.33;21.56;21.51;22.47;22.69;18.88;23.39;14.46;19.41;18.82;20.8;18.86;22.38;18.73;16.39;16.37;15.59;17.21;23.22;23.67;26.6;16.47;17.69;21.66;20.48;18.53;19.61;22.54;15.99;15.62;17.59;15.71;15.42;16.34;19.06;18.25;18.65;14.66;16.24;18.11;15.35;16.5;18.3;16.96;17.73;17.58;21.5;20.94;15.86;15.75;17.73;20.43;16.18;17.96;16.3;16.5;20.39;17.92;17.07;18.51;21.47;20.7;22.76;21.34;16.27;17.84;17.92;15.34;20.42;21.28;21.28;18.29;16.7;16.24;17.73;21.39;25.05;31.42;34.55;32.54;38.69;38.58;13.02;16.1;16.56;17.13;13.75;14.85;14.58;16.04;17.05;18.02;18.07;17.48;18.29;22.82;23.79;31.39;30.16;28.32;38.66;44.58;46.25;50.88;31.95;58.51 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;10;9;13;15;9;12;5;13;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;8;12;6;9;10;20 9;9;6;8;12;14;8;11;4;12;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;7;11;5;8;9;2 9;9;6;8;12;14;8;11;4;12;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;7;11;5;8;9;2 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5Q_A:GLN.103-.;4Q5Q_A:GLN.104-.;4Q5Q_A:GLU.106-.;4Q5Q_A:ASP.107-.;4Q5Q_B:TYR.8-.;4Q5Q_B:TRP.9-.;4Q5Q_B:ILE.11-.;4Q5Q_B:ARG.12-.;4Q5Q_B:GLY.13-.;4Q5Q_B:TYR.14-.;4Q5Q_B:ALA.15-.;4Q5Q_B:ILE.18-.;4Q5Q_B:ILE.36-.;4Q5Q_B:ARG.44-.;4Q5Q_B:TRP.47-.;4Q5Q_B:LEU.48-.;4Q5Q_B:LYS.51-.;4Q5Q_B:PHE.52-.;4Q5Q_B:PHE.58-.;4Q5Q_B:PRO.59-.;4Q5Q_B:ASN.60-.;4Q5Q_B:LEU.61-.;4Q5Q_B:PRO.62-.;4Q5Q_B:TYR.63-.;4Q5Q_B:THR.72-.;4Q5Q_B:GLN.73-.;4Q5Q_B:THR.74-.;4Q5Q_B:PHE.75-.;4Q5Q_B:ALA.76-.;4Q5Q_B:ILE.77-.;4Q5Q_B:GLU.106-.;4Q5Q_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 29.71;30.21;28.04;27.35;32.36;30.63;30.85;34.93;33.51;29.96;30.67;31.75;36.03;33.24;50.52;27.4;27.3;35.39;32.28;41.71 29.71000099182129;30.21000099182129;28.040000915527344;27.349998474121094;32.36000061035156;30.630001068115234;30.849998474121094;34.93000030517578;33.5099983215332;29.959999084472656;30.670000076293945;31.75;36.029998779296875;33.2400016784668;50.52000045776367;27.399999618530273;27.299999237060547;35.38999938964844;32.28000259399414;41.709999084472656 23.235000610351562;22.44999885559082;22.9399995803833;21.280000686645508;23.539999961853027;24.800000190734863;23.585000038146973;26.315000534057617;29.52999973297119;25.110000610351562;26.72499942779541;24.23000144958496;24.405000686645508;25.460000038146973;26.315000534057617;24.130001068115234;23.670000076293945;24.180001258850098;24.0600004196167;25.18000030517578 False 20.0 20.0 0.0 0.2084898948669433 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False True 4Q5Q_GSH_H 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1__1.A_1.B__1.E_1.H 4q5q 1 artifact 23 20 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.E;1.H B;B 2;2 4q5q__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 1.8844;7.1607;-6.1895500000000006 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:E:SG2;GSH:G:SG2;GSH:F:SG2;CYS:B:SG;GSH:H:SG2 False True True 9 19 20 1.A_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_107_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_60_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_60_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.B_60_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_44_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_14_type:hydrophobic_contacts;1.B_14_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419;CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.J;1.I;1.E B;A;B 3;3;2 1.A_107_105;1.B_14_12;1.B_61_59;1.B_75_73;1.B_44_42;1.B_73_71;1.B_60_58;1.B_51_49;1.B_74_72 1.A_103_101;1.A_107_105;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_44_42;1.B_47_45;1.B_48_46;1.B_51_49;1.B_59_57;1.B_60_58;1.B_61_59;1.B_62_60;1.B_72_70;1.B_73_71;1.B_74_72;1.B_75_73;1.B_106_104 14.0 2.04 18.0 1.94 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.01', '0.00'] ['6.00', '-2.87', '4.37'] ['1.46', '1.49', '1.43'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3'] ['639', '7200', '471', '1899', '34', '366', '1637'] ['113.38', '124.09', '115.83', '122.95', '111.28', '116.54', '122.99'] ['3.41', '2.27', '1.73', '1.69', '1.43', '2.02', '2.15'] ['0.18', '0.00', '0.06', '0.02', '5.27', '1.16', '0.22'] ['2.20', '-2.31', '2.32', '-2.37', '-5.38', '2.91', '-3.26'] ['120.87', '118.84', '119.85', '118.95', '103.62', '122.41', '115.99'] Pass GSH -654701 153 4Q5Q__C__GSH 0.835 0.082 45.25 1.0 1.0 yes 1.0 A 301.0 C 2.0 . True 0.113;0.087;0.077;0.102;0.134;0.109;0.103;0.096;0.116;0.167;0.106;0.098;0.084;0.126;0.092;0.111;0.111 -0.241;-0.509;-0.628;0.0;0.446;-0.072;-0.254;0.093;0.085;0.304;-0.139;-0.212;-0.433;0.485;-0.249;-0.061;-0.272 0.944;0.961;0.972;0.947;0.939;0.951;0.946;0.922;0.964;0.919;0.959;0.974;0.973;0.961;0.957;0.932;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.79;17.25;20.74;18.95;17.87;19.17;21.77;22.45;19.51;24.36;23.25;22.08;22.56;24.57;26.81;35.87;28.74;21.23;20.82;24.28;24.9;21.0;22.64;30.63;21.87;23.15;27.32;33.58;32.88;25.06;38.21;38.89;31.63;30.26;44.09;54.92;28.09;32.2;26.67;27.41;27.8;30.42;26.75;28.52;22.91;27.21;28.95;23.32;28.62;42.4;38.87;56.29;28.25;24.09;23.61;24.74;32.11;44.51;24.0;24.58;24.26;22.88;25.66;33.09;33.17;29.36;24.08;21.22;22.12;23.48;22.06;26.3;36.66;42.84;56.27;22.64;25.37;21.94;19.14;25.73;24.43;26.05;26.39;22.72;21.76;18.46;22.01;18.68;21.58;24.02;23.69;17.09;20.16;18.19;17.7;19.48;20.71;20.75;18.23;19.35;20.02;23.19;24.82;19.0;18.11;19.98;19.07;18.56;17.33;21.56;21.51;22.47;22.69;18.88;23.39;14.46;19.41;18.82;20.8;18.86;22.38;18.73;16.39;16.37;15.59;17.21;23.22;23.67;26.6;16.5;20.39;17.92;17.07;18.51;21.47;20.7;22.76;21.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;9;6;7;9;9;7;9;10;9;9;13;12;8;9;10 9;8;8;5;6;8;8;6;8;9;8;8;12;11;7;8;9 9;8;8;5;6;8;8;6;8;9;8;8;12;11;7;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5Q_A:GLN.104-.;4Q5Q_A:ASP.107-.;4Q5Q_A:MET.108-.;4Q5Q_A:ALA.111-.;4Q5Q_A:SER.131-.;4Q5Q_A:LEU.132-.;4Q5Q_A:ASP.134-.;4Q5Q_A:CYS.135-.;4Q5Q_A:LEU.136-.;4Q5Q_A:LYS.137-.;4Q5Q_A:LEU.138-.;4Q5Q_A:MET.139-.;4Q5Q_A:TYR.164-.;4Q5Q_B:PHE.58-.;4Q5Q_B:PRO.59-.;4Q5Q_B:ASN.60-.;4Q5Q_B:GLN.73-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 1.0 1.0 0.0 False 45.25 45.25 24.740001678466797 False 1.0 1.0 0.0 0.0882072448730468 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False True 4Q5Q_GSH_C 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1____1.C 4q5q 1 artifact 7 0 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.C A 2 4q5q__1__1.C 1 C GSH SMALLMOLECULE cofactor 0 -8.204;8.702;-4.683 [SH] [H][S] 32.979896032 0.3805 1.0 0.0 0.0 1.0 True GSH:G:SG2;GSH:F:SG2;GSH:D:SG2;GSH:E:SG2;CYS:B:SG;GSH:C:SG2;GSH:H:SG2;CYS:A:SG False True True 0 7 0 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A_104_102;1.A_108_106;1.A_131_129;1.A_134_132;1.A_135_133;1.A_136_134;1.A_138_136 Pass GSH -654702 154 4Q5Q__D__GSH 0.902 0.155 50.81 1.0 6.0 1.0 A 302.0 D 2.0 . True 0.09;0.129;0.149;0.268;0.227;0.262;0.186;0.23;0.279;0.221;0.178;0.205;0.075;0.085;0.098;0.121;0.083;0.097 -0.404;0.922;1.057;2.378;2.546;2.439;2.354;1.772;1.934;2.434;0.464;1.867;-0.667;-0.432;-0.7;0.534;-0.525;-0.102 0.959;0.95;0.821;0.803;0.939;0.828;0.903;0.858;0.848;0.865;0.882;0.888;0.964;0.935;0.958;0.947;0.954;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.13;30.3;33.32;33.24;36.82;38.97;31.67;30.25;35.06;33.98;34.52;28.72;35.98;35.65;39.06;39.53;42.12;34.54;37.33;38.14;38.14;40.0;34.65;41.08;38.94;41.8;42.69;46.76;40.2;44.34;53.1;50.6;53.67;48.83;46.2;43.74;43.43;44.25;39.83;49.55;49.0;45.6;44.38;43.72;48.43;46.83;46.85;47.01;48.18;46.11;42.18;43.65;45.43;48.67;53.75;51.47;51.14;60.23;65.22;64.93;52.4;51.21;53.3;51.99;54.08;51.16;52.98;44.18;49.95;49.47;53.79;44.81;49.98;45.19;45.07;52.07;49.83;42.67;42.3;43.81;43.76;47.56;53.3;48.43;48.24;48.83;53.96;50.05;49.22;22.95;25.33;29.19;28.96;25.5;26.83;34.64;36.05;31.96;31.94;31.01;33.05;29.0;29.08;28.58;32.13;40.04;45.15;33.43;30.56;35.3;34.55;32.15;31.08;34.2;31.79;35.69;32.13;33.92;34.52;33.81;38.54;33.41;25.7;28.23;28.65;25.82;23.9;28.59;22.2;24.36;24.46;25.93;25.37;26.59;28.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;7;13;9;6;9;7;9;10;9;10;8;9;7;10;15;9;6 7;6;12;8;5;8;6;8;5;8;9;7;8;6;5;14;8;5 7;6;12;8;5;8;6;8;5;8;9;7;8;6;5;14;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5Q_A:VAL.115-.;4Q5Q_A:CYS.116-.;4Q5Q_A:TYR.117-.;4Q5Q_A:ASP.118-.;4Q5Q_A:ALA.119-.;4Q5Q_A:ASN.120-.;4Q5Q_A:CYS.121-.;4Q5Q_A:ASP.122-.;4Q5Q_A:LYS.123-.;4Q5Q_A:LEU.124-.;4Q5Q_A:LYS.125-.;4Q5Q_A:PRO.126-.;4Q5Q_A:MET.171-.;4Q5Q_A:SER.212-.;4Q5Q_A:LYS.213-.;4Q5Q_A:TRP.214-.;4Q5Q_A:ASN.215-.;4Q5Q_A:ALA.216-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 6.0 6.0 0.0 False 51.83;49.02;51.85;54.69;45.47;51.97 51.82999801635742;49.02000045776367;51.849998474121094;54.689998626708984;45.470001220703125;51.970001220703125 43.704999923706055;42.18000030517578;37.295000076293945;35.060001373291016;38.970001220703125;43.64999771118164 False 6.0 6.0 0.0 0.0971283912658691 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False True 4Q5Q_GSH_D 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1__1.A__1.D 4q5q 1 artifact 9 2 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.D A 2 4q5q__1__1.D 1 D GSH SMALLMOLECULE cofactor 2 -14.111166666666668;18.310000000000002;13.094333333333333 N[C@H](C=O)C[S] [H]C(=O)[C@@]([H])(N([H])[H])C([H])([H])[S] 104.017009812 -0.2899000000000002 1.0 2.0 0.0 6.0 True GSH:G:SG2;GSH:F:SG2;GSH:D:SG2;GSH:E:SG2;CYS:B:SG;GSH:C:SG2;GSH:H:SG2;CYS:A:SG False True True 1 9 2 1.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_125_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.I A 3 1.A_125_123 1.A_115_113;1.A_120_118;1.A_121_119;1.A_122_120;1.A_123_121;1.A_125_123;1.A_213_211;1.A_214_212;1.A_215_213 3.0 1.62 4.0 3.71 1.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['-2.52'] ['1.50'] ['CA2,CB2,SG2'] ['36'] ['114.44'] ['2.15'] ['4.65'] ['-3.71'] ['106.44'] Pass GSH -654703 155 4Q5Q__F__GSH 0.927 0.115 57.31 1.0 2.0 1.0 B 302.0 F 2.0 . True 0.083;0.07;0.061;0.071;0.101;0.099;0.122;0.141;0.113;0.133;0.082;0.13;0.088;0.111;0.085;0.08;0.058;0.077 -0.918;-0.814;-0.83;-0.724;-0.427;-0.317;0.263;0.794;0.07;0.465;-0.436;0.177;-0.108;-0.027;-0.889;-0.72;-1.004;-0.594 0.937;0.971;0.968;0.963;0.952;0.931;0.933;0.874;0.906;0.904;0.968;0.903;0.946;0.965;0.958;0.973;0.981;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.3;25.37;29.33;21.86;23.86;23.57;23.34;27.84;32.57;16.54;17.52;17.1;19.75;20.4;19.37;19.77;22.89;20.89;22.1;18.79;20.12;21.68;21.47;20.47;19.6;20.01;20.02;19.44;16.54;18.16;18.22;20.57;27.87;27.95;27.8;20.95;21.49;22.26;25.29;18.22;23.39;27.05;25.28;27.78;30.63;31.75;37.14;37.84;27.24;33.87;36.52;38.51;28.98;29.4;33.46;37.42;28.74;30.29;35.65;29.69;47.37;44.76;51.28;58.91;37.68;43.73;44.63;38.83;39.4;44.43;49.17;38.64;37.93;33.3;29.8;38.6;40.94;40.36;46.88;29.14;27.9;26.31;26.77;32.86;34.44;32.08;23.07;27.5;23.12;20.63;26.01;38.11;32.11;51.64;24.67;24.13;24.32;25.64;35.17;58.95;21.92;21.46;23.42;21.7;24.63;30.88;28.16;34.53;20.7;22.88;20.92;20.69;21.93;27.59;39.26;18.83;24.13;17.0;15.83;22.14;31.19;30.36;27.22;20.18;19.4;18.84;21.75;18.91;17.84;21.82;17.22;21.28;22.19;23.71;24.71;24.61;27.38;30.32;25.63;30.0;27.58;34.82;31.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;9;10;9;9;6;7;9;8;9;7;9;10;9;9;13 9;11;7;8;9;8;8;5;6;8;7;8;6;8;7;8;8;12 9;11;7;8;9;8;8;5;6;8;7;8;6;8;7;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5Q_A:LYS.51-.;4Q5Q_A:PHE.58-.;4Q5Q_A:PRO.59-.;4Q5Q_A:ASN.60-.;4Q5Q_B:GLN.104-.;4Q5Q_B:ASP.107-.;4Q5Q_B:MET.108-.;4Q5Q_B:ALA.111-.;4Q5Q_B:SER.131-.;4Q5Q_B:LEU.132-.;4Q5Q_B:PRO.133-.;4Q5Q_B:ASP.134-.;4Q5Q_B:CYS.135-.;4Q5Q_B:LEU.136-.;4Q5Q_B:LYS.137-.;4Q5Q_B:LEU.138-.;4Q5Q_B:MET.139-.;4Q5Q_B:TYR.164-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 2.0 2.0 0.0 False 51.2;63.42 51.20000076293945;63.42000198364258 28.740001678466797;29.399999618530273 False 2.0 2.0 0.0 0.092437744140625 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False True 4Q5Q_GSH_F 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1____1.F 4q5q 1 artifact 7 0 1.B B 1 219 CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.F B 2 4q5q__1__1.F 1 F GSH SMALLMOLECULE cofactor 0 9.979500000000002;-0.236;14.8725 C[S] [H]C([H])([H])[S] 46.995546096 0.8137 0.0 0.0 0.0 2.0 True GSH:E:SG2;GSH:G:SG2;GSH:F:SG2;CYS:B:SG;GSH:H:SG2 False True True 0 7 0 1.B B 1 219 CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.J B 3 1.B_104_102;1.B_108_106;1.B_131_117;1.B_134_120;1.B_135_121;1.B_136_122;1.B_138_124 0.0 Pass GSH -654704 156 4Q5Q__G__GSH__A 0.845 0.139 37.56 0.59 1.0 yes 1.0 B 303.0 G 2.0 . A True 0.088;0.125;0.092;0.1;0.077;0.074;0.112;0.122;0.077;0.123;0.202;0.142;0.128 -0.675;-0.054;-0.25;-0.583;-0.594;-0.855;0.495;0.216;-0.693;-0.336;2.084;0.659;-0.188 0.948;0.942;0.97;0.954;0.962;0.96;0.917;0.917;0.97;0.939;0.913;0.885;0.936 1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0 24.78;25.25;21.06;21.59;26.45;32.89;29.71;30.9;37.0;37.27;39.66;18.08;16.98;14.4;15.49;17.8;17.84;28.57;20.93;30.56;16.98;17.95;16.94;18.84;17.58;20.97;16.43;20.91;19.55;26.22;22.53;28.03;18.87;20.69;22.46;23.61;20.54;25.38;33.2;27.02;30.71;21.28;22.19;23.71;24.71;24.61;27.38;30.32;25.63;30.0;27.58;34.82;31.52;22.98;24.16;24.99;23.91;24.01;20.69;18.88;25.85;25.02;28.04;29.94;31.37;27.52;36.62;30.45;27.14;33.65;34.66;29.92;36.01;36.11;41.79;40.84;46.6;30.25;29.71;30.73;33.89;26.24;33.49;27.77;26.63;27.72;36.0;32.85;28.49;32.77;34.16;37.61;46.66;33.08;36.63;35.13;41.87;36.01;36.25;35.76;37.89;35.98;41.97;47.88;37.66;45.29;18.09;24.34;21.55;18.45;21.0;20.45;31.59;34.43;28.56 [False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;. 12;10;13;10;13;9;7;11;8;10;8;9;10 11;9;12;9;12;8;6;10;7;9;7;6;9 11;9;12;9;12;8;6;10;7;9;7;6;9 A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5Q_B:ARG.12-.;4Q5Q_B:GLN.16-.;4Q5Q_B:TYR.162-.;4Q5Q_B:GLU.163-.;4Q5Q_B:TYR.164-.;4Q5Q_B:LEU.165-.;4Q5Q_B:CYS.166-A;4Q5Q_B:HIS.167-.;4Q5Q_B:VAL.168-.;4Q5Q_B:LYS.169-.;4Q5Q_B:VAL.170-.;4Q5Q_B:MET.171-.;4Q5Q_B:GLU.190-. 6.0 0.0 1.0 0.0 0.0 False False G . 2.0 1.0 1.0 1.0 False 37.56 37.560001373291016 29.815000534057617 False 1.0 1.0 0.0 0.0722358226776123 0.6482071876525879 1.93 0.2269 0.178 1.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.3 3.2 3734.0 0.9416499129887096 26.73302229344683 24.18000030517578 1.931 1.93 2.3 4Q5Q True 0.0489 False False 4Q5Q_GSH_G 4q5q 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.931 4q5q__1____1.G 4q5q 1 artifact 5 0 1.B B 1 219 CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.G B 2 4q5q__1__1.G 1 G GSH SMALLMOLECULE cofactor 0 21.236;1.739;-1.595 [SH] [H][S] 32.979896032 0.3805 1.0 0.0 0.0 1.0 True GSH:E:SG2;GSH:G:SG2;GSH:F:SG2;CYS:B:SG;GSH:H:SG2 False True True 0 5 0 1.B B 1 219 CATH__1.20.1050.130,Pfam__PF14497,Pfam__PF02798,UniProt__P46419 1.B_12_10;1.B_163_149;1.B_166_152;1.B_167_153;1.B_170_156 Fail GSH -654705 157 4Q5R__G__GSH 0.956 0.096 42.7 1.0 20.0 1.0 A 301.0 G 2.0 . True 0.097;0.119;0.14;0.133;0.13;0.101;0.108;0.118;0.191;0.175;0.207;0.144;0.1;0.08;0.138;0.115;0.1;0.139;0.113;0.099;0.131;0.11;0.091;0.089;0.084;0.097;0.136;0.114;0.095;0.106;0.096;0.076;0.09;0.103;0.125;0.112;0.125;0.238;0.122;0.149 -0.703;0.011;0.004;-0.587;-0.009;-0.827;-0.338;-0.509;1.032;0.945;0.401;0.157;-0.685;-0.79;-0.521;-0.334;-0.521;-0.015;-0.399;-0.841;-0.063;-0.56;-0.703;-1.05;-0.84;-0.943;0.059;-0.371;-0.742;-0.545;-0.743;-1.019;-0.74;-0.639;-0.213;-0.41;-0.156;nan;nan;nan 0.947;0.871;0.895;0.907;0.914;0.961;0.943;0.974;0.92;0.914;0.918;0.971;0.94;0.977;0.978;0.977;0.969;0.935;0.947;0.965;0.975;0.953;0.976;0.981;0.98;0.972;0.917;0.959;0.965;0.975;0.979;0.98;0.971;0.949;0.972;0.9;0.961;0.693;0.939;0.898 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.93;44.07;48.85;50.44;41.49;42.56;40.88;42.88;40.3;42.51;43.53;42.63;49.85;51.22;55.49;56.1;47.51;78.19;58.92;54.93;53.21;52.82;52.47;50.93;52.07;51.47;48.55;48.28;50.07;45.76;45.5;46.1;45.16;45.48;45.19;39.58;37.86;38.85;38.13;33.65;32.68;34.71;35.73;31.54;30.47;27.79;26.22;36.74;35.52;33.95;32.11;28.21;27.85;27.72;29.81;32.67;30.33;28.62;30.24;72.08;75.72;80.83;81.39;73.49;71.36;73.07;68.9;72.39;68.12;69.48;77.95;74.87;77.56;77.35;70.31;64.07;61.51;59.13;57.3;55.67;56.47;52.83;53.53;51.58;59.81;58.08;57.56;53.12;57.15;52.11;50.16;48.44;46.58;51.62;51.06;52.45;55.03;48.69;49.08;50.85;89.99;43.18;44.45;43.13;42.57;41.3;50.38;49.59;41.35;42.55;50.73;52.9;47.88;47.82;46.08;43.91;45.14;45.14;42.59;42.55;45.94;39.85;38.33;43.15;44.61;42.59;38.97;37.15;36.77;40.11;46.75;42.53;38.23;38.57;41.13;36.35;39.32;33.53;34.31;34.49;34.74;38.89;45.62;36.59;33.64;31.17;35.57;28.11;27.05;27.5;28.6;32.45;31.67;31.75;33.76;33.87;26.51;25.55;25.27;28.05;25.76;25.57;29.44;28.23;25.64;24.77;23.42;23.63;25.97;21.63;21.48;23.16;25.22;24.41;24.68;25.04;26.1;20.54;21.11;20.26;21.13;24.56;21.75;24.43;24.96;27.91;28.04;25.99;30.3;26.29;31.02;21.19;21.4;23.48;25.71;18.98;27.05;21.97;24.94;23.7;27.54;25.54;26.32;26.21;27.35;27.29;25.59;24.53;45.51;43.34;48.37;50.3;38.06;36.56;33.4;34.39;29.67;33.34;33.86;34.41;31.25;26.57;22.65;26.34;23.11;24.34;20.27;23.56;21.94;22.36;23.03;24.64;29.66;28.07;27.39;30.06;29.07;31.41;32.87;34.88;33.63;34.92;34.4;32.78;23.08;24.3;30.34;32.08;28.13;30.63;37.13;33.67;20.91;24.35;27.71;29.06;24.81;28.44;33.19;29.71;22.82;25.19;24.97;27.79;27.99;29.29;29.07;22.25;24.31;23.16;25.31;24.42;27.6;23.85;23.44;26.11;27.31;26.96;32.5;39.34;30.11;26.32;29.27;27.25;29.36;25.46;27.78;29.15;26.88;30.38;32.9;29.23;49.63;48.82;45.67;47.06;50.53;52.04;54.94;48.22;55.27;49.46;53.94;52.19;42.0;40.69;39.57;41.31;40.81;39.3;38.42;38.95;34.57;36.63;37.72;38.98;68.78;70.69;69.95;69.98;139.8;82.86;84.03;85.31;85.79;84.24;73.53;86.16;53.8;56.05;51.62;52.02;50.97;55.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;10;6;9;5;9;12;15;10;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13;9;9;8;7;9;12;13;13;20;20;6 12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;12;5;7;6 12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;12;5;7;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_A:TYR.9-.;4Q5R_A:CYS.10-.;4Q5R_A:VAL.12-.;4Q5R_A:LYS.13-.;4Q5R_A:ALA.14-.;4Q5R_A:LEU.15-.;4Q5R_A:GLY.16-.;4Q5R_A:ILE.19-.;4Q5R_A:PHE.35-.;4Q5R_A:TRP.40-.;4Q5R_A:LYS.44-.;4Q5R_A:MET.47-.;4Q5R_A:PHE.49-.;4Q5R_A:GLY.50-.;4Q5R_A:LYS.51-.;4Q5R_A:THR.52-.;4Q5R_A:PRO.53-.;4Q5R_A:VAL.54-.;4Q5R_A:HIS.63-.;4Q5R_A:GLN.64-.;4Q5R_A:SER.65-.;4Q5R_A:VAL.66-.;4Q5R_A:ALA.67-.;4Q5R_A:ILE.68-.;4Q5R_A:SER.97-.;4Q5R_A:ARG.100-.;4Q5R_A:TYR.108-.;4Q5R_A:TYR.156-.;4Q5R_A:TYR.163-.;4Q5R_D:MET.91-.;4Q5R_D:ASP.94-.;4Q5R_D:THR.95-.;4Q5R_D:SER.97-.;4Q5R_D:ASP.98-.;4Q5R_D:PHE.99-.;4Q5R_D:TYR.129-.;4Q5R_D:TYR.130-.;4Q5R_H:GSH..-.;4Q5R_I:GSH..-.;4Q5R_J:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 31.46;33.78;32.62;29.95;30.61;34.5;37.03;37.11;36.03;36.6;38.77;43.62;39.83;36.5;49.01;51.19;57.71;64.38;68.41;64.83 31.459999084472656;33.78000259399414;32.619998931884766;29.94999885559082;30.610000610351562;34.5;37.029998779296875;37.1099967956543;36.029998779296875;36.599998474121094;38.77000045776367;43.619998931884766;39.82999801635742;36.5;49.0099983215332;51.189998626708984;57.709999084472656;64.3800048828125;68.41000366210938;64.83000183105469 28.140000343322754;30.625000953674316;30.83000087738037;29.575000762939453;31.459999084472656;34.045000076293945;36.670000076293945;38.8700008392334;38.32999801635742;42.529998779296875;43.14999771118164;46.33000183105469;46.58000183105469;42.60999870300293;38.970001220703125;48.72500038146973;52.02000045776367;50.970001220703125;51.079999923706055;49.584999084472656 False 20.0 20.0 0.0 0.3907608985900879 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_G 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.G_1.H_1.I 4q5r 1 artifact 36 14 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.G;1.H;1.I A;A;A 2;2;2 4q5r__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 41.2103;44.34629999999999;50.13725 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;GSH:I:SG2;GSH:Q:SG2;GSH:N:SG2;GSH:U:SG2;CYS:C:SG;GSH:S:SG2;GSH:W:SG2 False True True 9 20 13 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_100_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_100_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_15_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Y;1.I;1.BA A;A;B 5;2;5 1.A_15_12;1.A_64_61;1.A_65_62;1.A_100_97;1.A_44_41;1.A_51_48;1.A_66_63;1.A_52_49;1.D_98_95 1.A_9_6;1.A_10_7;1.A_14_11;1.A_15_12;1.A_40_37;1.A_44_41;1.A_50_47;1.A_51_48;1.A_52_49;1.A_53_50;1.A_63_60;1.A_64_61;1.A_65_62;1.A_66_63;1.A_100_97;1.A_108_105;1.A_156_153;1.A_163_160;1.D_94_91;1.D_98_95 14.0 2.39 12.0 1.8 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.01', '0.00'] ['-2.06', '4.98', '5.21'] ['1.42', '1.44', '1.45'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.01', '1.49'] ['2.53', '-4.08'] ['120.21', '109.61'] ['O31'] ['2.44'] ['0.50'] ['6'] Some GSH -654706 158 4Q5R__H__GSH 0.693 0.238 83.84 1.0 5.0 1.0 A 302.0 H 2.0 . True 0.097;0.119;0.167;0.14;0.13;0.101;0.191;0.15;0.175;0.115;0.111;0.136;0.095;0.151;0.096;0.122 -0.703;0.011;0.62;0.004;-0.009;-0.827;1.032;-0.266;0.945;-0.334;-0.432;0.059;-0.742;0.094;nan;nan 0.947;0.871;0.893;0.895;0.914;0.961;0.92;0.88;0.914;0.977;0.952;0.917;0.965;0.897;0.956;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.93;44.07;48.85;50.44;41.49;42.56;40.88;42.88;40.3;42.51;43.53;42.63;49.85;51.22;55.49;56.1;47.51;78.19;57.79;58.83;61.16;63.37;59.81;61.0;60.38;58.92;54.93;53.21;52.82;52.47;50.93;52.07;45.19;39.58;37.86;38.85;38.13;33.65;32.68;34.71;35.73;31.54;30.47;27.79;26.22;72.08;75.72;80.83;81.39;73.49;71.36;73.07;68.9;72.39;68.12;69.48;85.97;85.68;85.24;82.72;86.63;77.95;74.87;77.56;77.35;70.31;64.07;61.51;59.13;57.3;55.67;56.47;52.83;53.53;51.58;42.59;38.97;37.15;36.77;40.11;46.75;42.53;41.55;42.8;47.26;49.49;39.72;39.46;38.83;40.25;41.28;42.67;45.51;43.34;48.37;50.3;38.06;36.56;33.4;34.39;29.67;33.34;33.86;34.41;29.66;28.07;27.39;30.06;29.07;31.41;32.87;34.88;33.63;34.92;34.4;32.78;59.44;58.39;58.2;56.31;58.7;59.69;58.44;62.21;59.83;31.46;33.78;32.62;29.95;30.61;34.5;37.03;37.11;36.03;36.6;38.77;43.62;39.83;36.5;49.01;51.19;57.71;64.38;68.41;64.83;82.86;84.03;85.31;85.79;84.24;73.53;86.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;8;6;9;12;10;15;8;11;13;13;9;20;20 12;6;7;7;5;8;11;5;14;7;10;12;12;9;20;7 12;6;7;7;5;8;11;5;14;7;10;12;12;9;20;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_A:TYR.9-.;4Q5R_A:CYS.10-.;4Q5R_A:PRO.11-.;4Q5R_A:VAL.12-.;4Q5R_A:ALA.14-.;4Q5R_A:LEU.15-.;4Q5R_A:PHE.35-.;4Q5R_A:GLU.37-.;4Q5R_A:TRP.40-.;4Q5R_A:THR.52-.;4Q5R_A:HIS.107-.;4Q5R_A:TYR.108-.;4Q5R_A:TYR.163-.;4Q5R_A:LEU.204-.;4Q5R_G:GSH..-.;4Q5R_I:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 5.0 5.0 0.0 False 68.78;70.69;69.95;69.98;139.8 68.77999877929688;70.68999481201172;69.95000457763672;69.9800033569336;139.8000030517578 59.12999725341797;52.06999969482422;53.98000144958496;51.220001220703125;56.885000228881836 False 5.0 5.0 0.0 0.1554758548736572 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_H 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.G_1.H_1.I 4q5r 1 artifact 36 14 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.G;1.H;1.I A;A;A 2;2;2 4q5r__1__1.H 1 H GSH SMALLMOLECULE cofactor 1 38.4678;48.0698;56.58119999999999 C[C@H](C[S])N [H]N([H])[C@]([H])(C([H])([H])[H])C([H])([H])[S] 90.037745256 0.5311000000000001 1.0 1.0 0.0 5.0 True GSH:L:SG2;GSH:G:SG2;GSH:I:SG2;GSH:N:SG2;GSH:U:SG2;CYS:E:SG;GSH:S:SG2;GSH:Q:SG2;GSH:H:SG2;GSH:W:SG2;GSH:V:SG2;GSH:K:SG2;CYS:A:SG;CYS:C:SG False True True 0 7 0 1.A A 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.I A 2 1.A_9_6;1.A_10_7;1.A_11_8;1.A_12_9;1.A_35_32;1.A_108_105;1.A_204_201 3.0 1.55 4.0 2.07 3.0 ['CA2,N2', 'CB2,SG2'] ['68', '136'] ['1.49', '1.81'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.14', '-2.05'] ['1.43', '1.77'] ['CA2,CB2,SG2'] ['37'] ['114.47'] ['2.13'] ['3.61'] ['-3.28'] ['107.48'] Some GSH -654707 159 4Q5R__I__GSH 0.939 0.122 83.13 1.0 7.0 1.0 A 303.0 I 2.0 . True 0.097;0.119;0.14;0.13;0.101;0.138;0.115;0.1;0.097;0.102;0.111;0.136;0.095;0.103;0.151;0.096;0.238 -0.703;0.011;0.004;-0.009;-0.827;-0.521;-0.334;-0.521;-0.943;-0.507;-0.432;0.059;-0.742;-0.601;0.094;nan;nan 0.947;0.871;0.895;0.914;0.961;0.978;0.977;0.969;0.972;0.971;0.952;0.917;0.965;0.989;0.897;0.956;0.693 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.93;44.07;48.85;50.44;41.49;42.56;40.88;42.88;40.3;42.51;43.53;42.63;49.85;51.22;55.49;56.1;47.51;78.19;58.92;54.93;53.21;52.82;52.47;50.93;52.07;45.19;39.58;37.86;38.85;38.13;33.65;32.68;34.71;35.73;31.54;30.47;27.79;26.22;45.14;45.14;42.59;42.55;45.94;39.85;38.33;43.15;44.61;42.59;38.97;37.15;36.77;40.11;46.75;42.53;38.23;38.57;41.13;36.35;39.32;33.53;34.31;21.97;24.94;23.7;27.54;25.54;26.32;26.21;27.35;27.29;25.59;24.53;28.86;28.81;34.13;33.77;25.31;41.55;42.8;47.26;49.49;39.72;39.46;38.83;40.25;41.28;42.67;45.51;43.34;48.37;50.3;38.06;36.56;33.4;34.39;29.67;33.34;33.86;34.41;29.66;28.07;27.39;30.06;29.07;31.41;32.87;34.88;33.63;34.92;34.4;32.78;34.3;34.57;32.47;33.98;35.02;36.06;32.87;22.1;59.44;58.39;58.2;56.31;58.7;59.69;58.44;62.21;59.83;31.46;33.78;32.62;29.95;30.61;34.5;37.03;37.11;36.03;36.6;38.77;43.62;39.83;36.5;49.01;51.19;57.71;64.38;68.41;64.83;68.78;70.69;69.95;69.98;139.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;6;9;10;8;8;12;6;11;13;13;9;9;20;20 12;6;7;5;8;9;7;7;11;5;10;12;12;8;9;20;5 12;6;7;5;8;9;7;7;11;5;10;12;12;8;9;20;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_A:TYR.9-.;4Q5R_A:CYS.10-.;4Q5R_A:VAL.12-.;4Q5R_A:ALA.14-.;4Q5R_A:LEU.15-.;4Q5R_A:LYS.51-.;4Q5R_A:THR.52-.;4Q5R_A:PRO.53-.;4Q5R_A:ARG.100-.;4Q5R_A:ALA.104-.;4Q5R_A:HIS.107-.;4Q5R_A:TYR.108-.;4Q5R_A:TYR.163-.;4Q5R_A:MET.167-.;4Q5R_A:LEU.204-.;4Q5R_G:GSH..-.;4Q5R_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 7.0 7.0 0.0 False 82.86;84.03;85.31;85.79;84.24;73.53;86.16 82.86000061035156;84.02999877929688;85.31000518798828;85.78999328613281;84.23999786376953;73.52999877929688;86.15999603271484 37.584999084472656;37.584999084472656;42.62999725341797;43.619998931884766;36.579999923706055;36.89999961853027;42.90999794006348 False 7.0 7.0 0.0 0.1594495773315429 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_I 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.G_1.H_1.I 4q5r 1 artifact 36 14 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.G;1.H;1.I A;A;A 2;2;2 4q5r__1__1.I 1 I GSH SMALLMOLECULE cofactor 2 38.803999999999995;48.68342857142857;51.02314285714285 N[C@H](C(=O)N)C[S] [H]N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[S] 119.027908844 -1.0035 2.0 2.0 0.0 7.0 True GSH:G:SG2;GSH:I:SG2;GSH:Q:SG2;GSH:N:SG2;GSH:U:SG2;CYS:C:SG;GSH:S:SG2;GSH:W:SG2 False True True 1 9 1 1.A_100_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.A A 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A A 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Y;1.H;1.G A;A;A 5;2;2 1.A_100_97 1.A_9_6;1.A_10_7;1.A_14_11;1.A_15_12;1.A_51_48;1.A_100_97;1.A_104_101;1.A_108_105;1.A_163_160 3.0 2.32 6.0 1.39 6.0 ['N2,CA2,CB2,SG2'] ['84'] ['105.76'] ['17.62'] ['2.15'] ['2.38'] ['-172.30'] ['C2,N3'] ['827'] ['1.32'] ['0.03'] ['0.02'] ['4.82'] ['1.45'] ['CA2,C2,N3'] ['132'] ['116.68'] ['1.71'] ['0.56'] ['2.13'] ['120.33'] Some GSH -654708 160 4Q5R__Q__GSH 0.971 0.089 32.28 1.0 20.0 1.0 B 301.0 Q 2.0 . True 0.1;0.1;0.099;0.084;0.079;0.112;0.08;0.109;0.1;0.107;0.097;0.093;0.106;0.112;0.109;0.111;0.118;0.112;0.147;0.148;0.137;0.108;0.092;0.09;0.109;0.138;0.1;0.113;0.109;0.128;0.111;0.115;0.09;0.093;0.099;0.097;0.106;0.201;0.244;0.23 -0.656;-0.684;-0.615;-0.84;-0.997;-0.458;-1.035;-0.439;-0.645;-0.245;-0.805;-1.121;-0.436;-0.624;-0.321;-0.64;-0.345;-0.349;-0.401;0.231;0.013;-0.338;-1.135;-0.773;-0.368;-0.034;-0.612;-0.639;-0.426;-0.222;-0.347;-0.565;-0.74;-1.0;-0.664;-0.703;-0.527;nan;nan;nan 0.973;0.951;0.955;0.98;0.98;0.963;0.963;0.983;0.962;0.898;0.934;0.922;0.921;0.974;0.979;0.965;0.936;0.953;0.912;0.954;0.957;0.984;0.983;0.983;0.987;0.967;0.975;0.969;0.986;0.988;0.989;0.979;0.971;0.97;0.96;0.982;0.962;0.601;0.772;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.08;21.05;22.81;24.93;25.72;22.5;30.04;29.36;18.93;22.31;24.71;23.47;23.0;27.35;24.14;24.53;22.81;24.68;21.37;23.08;24.57;22.73;23.73;21.19;21.4;23.48;25.71;18.98;27.05;21.09;22.28;26.04;28.18;27.61;31.6;30.07;29.09;24.33;25.76;25.53;27.53;25.26;25.78;25.47;27.25;26.45;28.48;26.25;28.65;28.02;30.35;26.75;29.78;30.97;24.85;29.02;27.18;25.29;26.1;29.25;33.08;34.68;30.57;28.35;38.49;38.93;40.08;30.21;33.67;35.7;36.55;33.32;34.49;28.84;33.69;28.45;31.81;31.6;30.43;39.56;41.9;42.31;42.44;43.86;59.98;37.23;38.16;38.71;36.58;35.1;36.14;32.05;34.91;34.99;35.37;34.95;36.64;38.69;40.99;43.17;44.19;32.9;31.03;28.27;28.13;28.28;25.18;24.26;19.27;21.49;23.55;26.24;26.63;17.55;24.35;26.03;25.86;27.71;27.61;27.9;30.75;31.39;20.89;22.24;22.38;21.53;41.67;45.9;48.8;47.52;47.43;46.44;47.74;42.35;45.76;41.32;42.17;54.71;54.1;59.49;59.41;51.98;49.16;47.89;46.33;45.76;44.83;45.0;42.59;43.5;40.69;45.58;45.14;45.76;44.78;44.3;43.75;45.77;44.88;45.65;36.1;35.53;37.3;37.47;34.49;34.58;42.88;51.68;30.43;27.22;27.26;29.55;27.04;28.72;24.76;30.88;26.65;30.15;28.74;27.75;26.79;28.69;30.0;29.23;30.98;29.44;29.86;30.71;31.52;32.92;36.51;40.43;27.2;30.0;29.96;27.69;32.87;31.56;34.97;30.36;31.15;34.83;35.11;30.83;30.06;30.37;30.42;27.88;29.76;31.16;31.28;29.57;29.57;28.2;27.37;27.6;27.71;26.15;27.61;28.76;27.24;29.83;28.0;23.51;23.46;20.62;19.96;20.68;21.68;24.51;21.73;25.24;19.24;19.06;22.06;25.54;23.97;27.05;23.93;22.71;23.55;19.1;21.67;21.37;21.76;20.0;21.17;19.37;21.95;18.69;19.96;22.47;26.48;25.65;25.12;24.47;21.37;24.25;22.25;24.31;23.16;25.31;24.42;27.6;27.3;27.56;27.77;27.67;22.11;21.93;21.26;20.45;34.11;20.48;25.77;42.99;42.88;46.67;49.48;36.49;36.27;34.95;34.39;35.91;35.01;37.93;40.08;23.4;23.01;26.29;23.85;23.78;24.58;26.82;23.6;20.15;21.77;22.75;23.87;30.17;29.2;28.5;29.84;28.5;29.83;28.02;29.67;29.8;30.1;31.5;34.89;72.23;71.52;69.29;72.12;138.66;74.63;75.74;77.52;75.35;76.62;76.77;75.74;77.71;72.39;77.12;46.94;44.08;50.07;51.99;53.91;57.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;7;9;12;13;8;13;7;8;10;6;9;5;9;12;15;10;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13;20;20;6 8;8;7;6;8;11;12;7;12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;5;10;6 8;8;7;6;8;11;12;7;12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;5;10;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_A:MET.91-.;4Q5R_A:ASP.94-.;4Q5R_A:THR.95-.;4Q5R_A:SER.97-.;4Q5R_A:ASP.98-.;4Q5R_A:PHE.99-.;4Q5R_A:TYR.130-.;4Q5R_D:THR.8-.;4Q5R_D:TYR.9-.;4Q5R_D:CYS.10-.;4Q5R_D:VAL.12-.;4Q5R_D:LYS.13-.;4Q5R_D:ALA.14-.;4Q5R_D:LEU.15-.;4Q5R_D:GLY.16-.;4Q5R_D:ILE.19-.;4Q5R_D:PHE.35-.;4Q5R_D:TRP.40-.;4Q5R_D:LYS.44-.;4Q5R_D:MET.47-.;4Q5R_D:PHE.49-.;4Q5R_D:GLY.50-.;4Q5R_D:LYS.51-.;4Q5R_D:THR.52-.;4Q5R_D:PRO.53-.;4Q5R_D:VAL.54-.;4Q5R_D:HIS.63-.;4Q5R_D:GLN.64-.;4Q5R_D:SER.65-.;4Q5R_D:VAL.66-.;4Q5R_D:ALA.67-.;4Q5R_D:ILE.68-.;4Q5R_D:SER.97-.;4Q5R_D:ARG.100-.;4Q5R_D:TYR.108-.;4Q5R_D:TYR.156-.;4Q5R_D:TYR.163-.;4Q5R_R:GSH..-.;4Q5R_S:GSH..-.;4Q5R_T:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 16.81;24.22;26.53;23.11;26.59;28.21;26.03;27.09;26.4;30.52;32.42;32.42;27.98;33.04;39.59;37.89;42.7;46.85;45.94;51.32 16.809999465942383;24.220001220703125;26.530000686645508;23.110000610351562;26.59000015258789;28.21000099182129;26.030000686645508;27.09000015258789;26.399999618530273;30.520000457763672;32.42000198364258;32.42000198364258;27.979999542236328;33.040000915527344;39.59000015258789;37.88999938964844;42.70000076293945;46.849998474121094;45.94000244140625;51.31999969482422 26.040000915527344;27.349998474121094;26.630001068115234;26.149999618530273;26.84000015258789;29.09000015258789;29.85999870300293;30.475000381469727;30.43000030517578;31.704999923706055;32.98000144958496;36.04999923706055;34.4900016784668;32.92000198364258;31.539999961853027;41.31999969482422;43.045000076293945;40.689998626708984;43.915000915527344;40.55999946594238 False 20.0 20.0 0.0 0.3732514381408691 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_Q 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.Q_1.R_1.S 4q5r 1 artifact 36 16 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Q;1.R;1.S B;B;B 2;2;2 4q5r__1__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 33.768299999999996;48.876400000000004;30.341500000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:Q:SG2;GSH:S:SG2;GSH:U:SG2;GSH:W:SG2 False True True 9 20 13 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_100_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_100_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_15_type:hydrophobic_contacts;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Y;1.S;1.R;1.BA A;B;B;B 5;2;2;5 1.D_64_61;1.D_65_62;1.D_15_12;1.D_44_41;1.D_52_49;1.D_100_97;1.D_51_48;1.D_66_63;1.A_98_95 1.A_94_91;1.A_98_95;1.D_9_6;1.D_10_7;1.D_14_11;1.D_15_12;1.D_40_37;1.D_44_41;1.D_50_47;1.D_51_48;1.D_52_49;1.D_53_50;1.D_63_60;1.D_64_61;1.D_65_62;1.D_66_63;1.D_100_97;1.D_108_105;1.D_156_153;1.D_163_160 14.0 2.39 12.0 1.53 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.01', '0.00'] ['-2.21', '4.92', '5.29'] ['1.42', '1.44', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '471', '366', '34'] ['113.84', '115.83', '116.54', '114.19'] ['2.33', '1.73', '2.02', '1.12'] ['0.65', '0.21', '0.07', '0.01'] ['-2.04', '2.16', '2.06', '-2.77'] ['109.09', '119.58', '120.70', '111.08'] Some GSH -654709 161 4Q5R__R__GSH 0.601 0.201 84.76 1.0 5.0 1.0 B 302.0 R 2.0 . True 0.1;0.107;0.098;0.097;0.093;0.106;0.112;0.118;0.212;0.112;0.09;0.099;0.106;0.199;0.089;0.244 -0.645;-0.245;-0.555;-0.805;-1.121;-0.436;-0.624;-0.345;0.554;-0.349;-0.773;-0.664;-0.527;0.978;nan;nan 0.962;0.898;0.978;0.934;0.922;0.921;0.974;0.936;0.835;0.953;0.983;0.96;0.962;0.868;0.971;0.772 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.21;33.67;35.7;36.55;33.32;34.49;28.84;33.69;28.45;31.81;31.6;30.43;39.56;41.9;42.31;42.44;43.86;59.98;42.16;42.15;40.25;43.2;41.99;42.54;43.18;37.23;38.16;38.71;36.58;35.1;36.14;32.05;34.91;34.99;35.37;34.95;36.64;38.69;40.99;43.17;44.19;32.9;31.03;28.27;28.13;28.28;25.18;24.26;19.27;21.49;23.55;26.24;26.63;17.55;41.67;45.9;48.8;47.52;47.43;46.44;47.74;42.35;45.76;41.32;42.17;67.2;67.66;68.51;69.77;54.71;54.1;59.49;59.41;51.98;49.16;47.89;46.33;45.76;44.83;45.0;42.59;43.5;40.69;27.2;30.0;29.96;27.69;32.87;31.56;34.97;42.99;42.88;46.67;49.48;36.49;36.27;34.95;34.39;35.91;35.01;37.93;40.08;30.17;29.2;28.5;29.84;28.5;29.83;28.02;29.67;29.8;30.1;31.5;34.89;51.8;50.71;46.36;44.55;53.88;55.98;55.13;57.48;42.06;16.81;24.22;26.53;23.11;26.59;28.21;26.03;27.09;26.4;30.52;32.42;32.42;27.98;33.04;39.59;37.89;42.7;46.85;45.94;51.32;74.63;75.74;77.52;75.35;76.62;76.77;75.74;77.71;72.39;77.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;8;10;6;9;12;10;15;8;13;13;9;20;20 12;6;7;7;9;5;8;11;4;14;7;12;12;9;20;10 12;6;7;7;9;5;8;11;4;14;7;12;12;9;20;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_D:TYR.9-.;4Q5R_D:CYS.10-.;4Q5R_D:PRO.11-.;4Q5R_D:VAL.12-.;4Q5R_D:LYS.13-.;4Q5R_D:ALA.14-.;4Q5R_D:LEU.15-.;4Q5R_D:PHE.35-.;4Q5R_D:GLU.37-.;4Q5R_D:TRP.40-.;4Q5R_D:THR.52-.;4Q5R_D:TYR.108-.;4Q5R_D:TYR.163-.;4Q5R_D:LEU.204-.;4Q5R_Q:GSH..-.;4Q5R_S:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 5.0 5.0 0.0 False 72.23;71.52;69.29;72.12;138.66 72.22999572753906;71.5199966430664;69.28999328613281;72.1199951171875;138.66000366210938 43.68000030517578;42.70000076293945;42.16999816894531;40.08000183105469;38.43499946594238 False 5.0 5.0 0.0 0.1408565044403076 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_R 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.Q_1.R_1.S 4q5r 1 artifact 36 16 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Q;1.R;1.S B;B;B 2;2;2 4q5r__1__1.R 1 R GSH SMALLMOLECULE cofactor 1 36.561;54.4254;25.818400000000004 C[C@H](C[S])N [H]N([H])[C@]([H])(C([H])([H])[H])C([H])([H])[S] 90.037745256 0.5311000000000001 1.0 1.0 0.0 5.0 True GSH:L:SG2;GSH:G:SG2;GSH:I:SG2;GSH:N:SG2;GSH:U:SG2;CYS:E:SG;CYS:D:SG;GSH:S:SG2;GSH:Q:SG2;GSH:H:SG2;GSH:W:SG2;GSH:V:SG2;GSH:K:SG2;GSH:R:SG2;CYS:A:SG;CYS:C:SG False True True 0 7 0 1.D B 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Q;1.S B;B 2;2 1.D_9_6;1.D_10_7;1.D_11_8;1.D_12_9;1.D_35_32;1.D_40_37;1.D_108_105 3.0 1.59 4.0 2.56 3.0 ['CA2,N2', 'CB2,SG2'] ['68', '136'] ['1.49', '1.81'] ['0.03', '0.02'] ['0.00', '0.01'] ['-2.09', '-2.19'] ['1.43', '1.76'] ['C2,CA2,CB2', 'CA2,CB2,SG2'] ['24', '37'] ['111.72', '114.47'] ['1.64', '2.13'] ['0.75', '4.74'] ['-2.28', '-3.81'] ['107.98', '106.35'] yes Some GSH -654710 162 4Q5R__S__GSH 0.772 0.244 75.96 1.0 10.0 1.0 B 303.0 S 2.0 . True 0.088;0.116;0.073;0.1;0.107;0.097;0.106;0.112;0.112;0.108;0.092;0.09;0.109;0.093;0.111;0.128;0.091;0.099;0.083;0.106;0.102;0.199;0.089;0.201 -0.756;-0.258;-1.076;-0.645;-0.245;-0.805;-0.436;-0.624;-0.349;-0.338;-1.135;-0.773;-0.368;-1.0;-0.347;-0.227;-0.76;-0.664;-0.937;-0.527;-0.619;0.978;nan;nan 0.97;0.963;0.943;0.962;0.898;0.934;0.921;0.974;0.953;0.984;0.983;0.983;0.987;0.97;0.97;0.889;0.96;0.96;0.944;0.962;0.975;0.868;0.971;0.601 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.32;23.07;27.07;27.09;23.03;28.72;32.53;36.5;43.41;34.2;39.66;46.54;48.37;49.49;51.2;55.33;56.33;54.96;30.21;33.67;35.7;36.55;33.32;34.49;28.84;33.69;28.45;31.81;31.6;30.43;39.56;41.9;42.31;42.44;43.86;59.98;37.23;38.16;38.71;36.58;35.1;36.14;32.05;32.9;31.03;28.27;28.13;28.28;25.18;24.26;19.27;21.49;23.55;26.24;26.63;17.55;54.71;54.1;59.49;59.41;51.98;49.16;47.89;46.33;45.76;44.83;45.0;42.59;43.5;40.69;27.75;26.79;28.69;30.0;29.23;30.98;29.44;29.86;30.71;31.52;32.92;36.51;40.43;27.2;30.0;29.96;27.69;32.87;31.56;34.97;30.36;31.15;34.83;35.11;30.83;30.06;30.37;27.3;27.56;27.77;27.67;22.11;21.93;21.26;20.45;34.11;20.48;25.77;31.25;35.0;37.55;37.55;33.41;40.71;40.07;42.4;41.1;38.04;44.65;43.01;49.28;41.24;43.75;43.5;45.59;40.98;41.57;44.41;39.05;44.64;42.99;42.99;42.88;46.67;49.48;36.49;36.27;34.95;34.39;35.91;35.01;37.93;40.08;44.71;50.26;55.69;57.37;53.31;54.69;54.03;56.7;30.17;29.2;28.5;29.84;28.5;29.83;28.02;29.67;29.8;30.1;31.5;34.89;33.75;35.23;36.63;36.5;29.36;28.73;31.99;32.97;51.8;50.71;46.36;44.55;53.88;55.98;55.13;57.48;42.06;16.81;24.22;26.53;23.11;26.59;28.21;26.03;27.09;26.4;30.52;32.42;32.42;27.98;33.04;39.59;37.89;42.7;46.85;45.94;51.32;72.23;71.52;69.29;72.12;138.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;6;9;13;7;8;6;9;15;5;10;8;8;12;6;9;11;13;9;13;9;9;20;20 5;5;8;12;6;7;5;8;14;4;9;7;7;11;5;8;10;12;8;12;8;9;20;5 5;5;8;12;6;7;5;8;14;4;9;7;7;11;5;8;10;12;8;12;8;9;20;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_A:ALA.101-.;4Q5R_A:ALA.102-.;4Q5R_A:ASN.105-.;4Q5R_D:TYR.9-.;4Q5R_D:CYS.10-.;4Q5R_D:VAL.12-.;4Q5R_D:ALA.14-.;4Q5R_D:LEU.15-.;4Q5R_D:TRP.40-.;4Q5R_D:GLY.50-.;4Q5R_D:LYS.51-.;4Q5R_D:THR.52-.;4Q5R_D:PRO.53-.;4Q5R_D:ARG.100-.;4Q5R_D:ALA.104-.;4Q5R_D:ASN.105-.;4Q5R_D:HIS.107-.;4Q5R_D:TYR.108-.;4Q5R_D:ASP.109-.;4Q5R_D:TYR.163-.;4Q5R_D:MET.167-.;4Q5R_D:LEU.204-.;4Q5R_Q:GSH..-.;4Q5R_R:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 10.0 10.0 0.0 False 74.63;75.74;77.52;75.35;76.62;76.77;75.74;77.71;72.39;77.12 74.62999725341797;75.73999786376953;77.5199966430664;75.35000610351562;76.6199951171875;76.7699966430664;75.73999786376953;77.70999908447266;72.38999938964844;77.1199951171875 37.90999984741211;37.93000030517578;40.47500038146973;35.0049991607666;34.95000076293945;36.04999923706055;35.90999984741211;32.92000198364258;32.900001525878906;37.93000030517578 False 10.0 10.0 0.0 0.2252259254455566 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_S 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__1__1.A_1.D__1.Q_1.R_1.S 4q5r 1 artifact 36 16 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.A;1.D A;B 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Q;1.R;1.S B;B;B 2;2;2 4q5r__1__1.S 1 S GSH SMALLMOLECULE cofactor 4 36.6015;53.195299999999996;32.02929999999999 [S]C[C@@H](C(=O)N)NC(=O)C [H]N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[S] 161.038473528 -0.8261000000000005 2.0 2.0 0.0 10.0 True GSH:Q:SG2;GSH:S:SG2;GSH:U:SG2;GSH:W:SG2 False True True 2 9 3 1.D_108_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.D_108_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.D_100_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True 1.D B 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.D B 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Q;1.R;1.BA B;B;B 2;2;5 1.D_108_105;1.D_100_97 1.D_9_6;1.D_10_7;1.D_14_11;1.D_15_12;1.D_51_48;1.D_100_97;1.D_104_101;1.D_108_105;1.D_163_160 4.0 2.24 9.0 1.61 11.0 ['N2,CA2,CB2,SG2'] ['117'] ['109.36'] ['18.57'] ['3.99'] ['2.56'] ['176.75'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1229', '34', '827', '136'] ['1.34', '1.53', '1.32', '1.81'] ['0.03', '0.01', '0.03', '0.02'] ['0.01', '0.00', '0.02', '0.01'] ['2.96', '-2.02', '4.78', '-2.16'] ['1.44', '1.50', '1.45', '1.77'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['1229', '34', '34'] ['116.10', '111.28', '114.19'] ['1.69', '1.43', '1.12'] ['0.02', '0.88', '0.24'] ['2.20', '-2.30', '-2.98'] ['119.82', '108.01', '110.85'] Some GSH -654711 163 4Q5R__K__GSH 0.935 0.116 37.88 1.0 20.0 1.0 C 301.0 K 2.0 . True 0.101;0.171;0.109;0.159;0.153;0.128;0.139;0.101;0.122;0.157;0.162;0.14;0.13;0.097;0.104;0.106;0.101;0.09;0.12;0.097;0.122;0.105;0.12;0.09;0.118;0.111;0.099;0.105;0.113;0.095;0.094;0.124;0.108;0.093;0.072;0.131;0.14;0.088;0.208;0.225 -0.58;0.742;-0.202;0.361;-0.32;-0.044;-0.127;-0.451;-0.435;0.391;0.678;-0.494;-0.102;-0.742;-0.402;-0.948;-0.58;-0.692;-0.372;-0.662;-0.509;-0.493;-0.372;-0.721;-0.509;-0.393;-0.914;-0.547;-0.391;-0.742;-0.767;-0.325;-0.457;-0.691;-1.101;-0.1;0.137;-0.879;nan;nan 0.956;0.938;0.881;0.908;0.855;0.96;0.96;0.963;0.976;0.892;0.922;0.883;0.97;0.981;0.955;0.954;0.969;0.969;0.963;0.962;0.961;0.965;0.966;0.963;0.969;0.963;0.939;0.93;0.969;0.953;0.978;0.959;0.971;0.951;0.972;0.96;0.959;0.974;0.758;0.864 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.13;42.71;47.5;40.03;47.22;44.33;44.35;42.27;46.61;49.65;44.48;40.08;48.23;46.66;47.93;37.57;46.33;46.55;37.08;50.43;52.11;49.63;46.77;54.35;64.75;50.11;46.8;45.68;44.84;44.66;44.88;41.64;40.82;39.32;43.44;41.82;40.64;40.26;51.39;50.95;51.85;42.72;39.82;35.14;42.94;37.02;34.9;35.72;35.12;34.54;33.61;36.62;35.45;32.46;35.48;36.09;41.37;36.06;36.77;37.17;36.4;39.22;38.39;34.16;42.89;34.39;53.29;55.55;59.4;59.57;50.05;51.01;50.91;46.21;49.76;44.78;45.46;68.69;65.23;66.2;64.21;62.36;58.57;57.4;51.66;52.85;49.77;47.63;44.73;45.93;43.05;50.59;51.04;51.75;48.49;49.78;46.56;47.81;42.68;44.59;42.92;41.53;44.07;41.21;42.67;40.97;49.53;62.1;36.85;35.04;35.92;35.53;33.55;35.01;32.57;32.7;38.83;37.56;37.24;37.26;38.48;44.8;43.75;37.21;41.1;42.35;36.74;43.59;48.65;47.48;48.67;50.95;37.09;37.09;35.98;36.48;44.74;42.48;39.95;40.62;40.4;36.85;34.99;38.72;37.15;37.3;37.24;40.27;42.4;39.28;41.62;39.0;37.57;34.25;34.69;32.94;31.88;33.53;38.37;36.36;32.74;33.74;36.44;31.63;30.64;34.6;30.63;29.82;29.7;33.28;34.36;29.75;25.29;29.68;28.48;31.12;26.28;30.59;24.12;30.85;31.28;28.91;27.39;22.19;22.99;23.1;26.19;26.3;28.63;26.23;24.92;26.12;33.12;34.42;27.01;26.95;28.41;27.67;24.57;24.61;23.75;36.72;24.48;28.97;27.93;30.63;27.56;28.74;27.05;27.67;28.27;30.81;36.44;33.85;35.05;42.63;45.42;52.33;56.37;39.74;39.25;38.93;40.54;42.56;41.46;43.44;45.58;29.83;30.31;29.63;32.22;27.47;34.85;26.5;26.4;26.02;25.9;27.0;25.42;38.33;39.31;39.86;35.42;37.85;37.17;37.18;40.29;37.32;31.26;37.35;31.95;22.49;26.34;25.73;28.45;29.25;28.32;33.77;36.51;20.66;25.29;24.77;27.65;23.58;32.81;31.89;38.19;21.72;26.71;24.71;24.62;28.57;30.84;25.37;26.82;29.07;30.85;30.67;28.78;29.86;29.85;32.32;35.02;38.62;32.21;34.05;38.99;31.69;35.01;31.86;30.22;29.22;30.5;26.77;27.96;28.94;31.5;31.57;31.36;33.58;30.03;32.35;33.72;32.56;30.79;32.67;32.14;33.47;32.47;35.37;37.14;29.81;30.1;28.52;26.85;32.0;32.96;30.38;33.71;29.05;34.77;33.89;38.12;66.71;70.21;75.42;78.68;78.73;76.51;69.02;79.89;66.56;69.18;65.53;67.06;65.91;68.01 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;7;8;10;6;9;5;9;12;15;10;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13;9;9;8;7;9;12;13;13;20;6 7;12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;12;8;6 7;12;6;7;9;5;8;4;8;11;14;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;12;8;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_B:THR.8-.;4Q5R_B:TYR.9-.;4Q5R_B:CYS.10-.;4Q5R_B:VAL.12-.;4Q5R_B:LYS.13-.;4Q5R_B:ALA.14-.;4Q5R_B:LEU.15-.;4Q5R_B:GLY.16-.;4Q5R_B:ILE.19-.;4Q5R_B:PHE.35-.;4Q5R_B:TRP.40-.;4Q5R_B:LYS.44-.;4Q5R_B:MET.47-.;4Q5R_B:PHE.49-.;4Q5R_B:GLY.50-.;4Q5R_B:LYS.51-.;4Q5R_B:THR.52-.;4Q5R_B:PRO.53-.;4Q5R_B:VAL.54-.;4Q5R_B:HIS.63-.;4Q5R_B:GLN.64-.;4Q5R_B:SER.65-.;4Q5R_B:VAL.66-.;4Q5R_B:ALA.67-.;4Q5R_B:ILE.68-.;4Q5R_B:SER.97-.;4Q5R_B:ARG.100-.;4Q5R_B:TYR.108-.;4Q5R_B:TYR.156-.;4Q5R_B:TYR.163-.;4Q5R_C:MET.91-.;4Q5R_C:ASP.94-.;4Q5R_C:THR.95-.;4Q5R_C:SER.97-.;4Q5R_C:ASP.98-.;4Q5R_C:PHE.99-.;4Q5R_C:TYR.129-.;4Q5R_C:TYR.130-.;4Q5R_L:GSH..-.;4Q5R_M:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 28.1;28.08;30.34;34.62;28.31;28.18;30.33;34.09;37.51;33.0;33.76;36.53;34.6;33.34;46.42;42.05;49.01;54.94;56.66;57.67 28.100000381469727;28.079999923706055;30.34000015258789;34.619998931884766;28.309999465942383;28.18000030517578;30.329999923706055;34.09000015258789;37.5099983215332;33.0;33.76000213623047;36.529998779296875;34.599998474121094;33.34000015258789;46.42000198364258;42.04999923706055;49.0099983215332;54.94000244140625;56.65999984741211;57.66999816894531 31.690000534057617;33.34000015258789;33.43499946594238;32.66999816894531;33.76000213623047;34.619998931884766;36.44000244140625;37.09000015258789;37.119998931884766;38.85500144958496;42.349998474121094;43.75;42.68000030517578;41.84499931335449;39.885000228881836;45.69500160217285;45.69500160217285;46.42000198364258;47.62999725341797;46.4900016784668 False 20.0 20.0 0.0 0.3832333087921142 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_K 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__2__1.B_1.C__1.K_1.L 4q5r 2 artifact 28 15 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.K;1.L C;C 2;2 4q5r__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 74.3606;9.964499999999997;58.7164 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:L:SG2;GSH:G:SG2;GSH:I:SG2;GSH:N:SG2;GSH:U:SG2;GSH:S:SG2;GSH:Q:SG2;GSH:W:SG2;GSH:K:SG2;CYS:C:SG False True True 9 20 14 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_100_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_100_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_15_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Z;1.L;1.AA C;C;D 5;2;5 1.B_15_12;1.B_64_61;1.B_65_62;1.B_100_97;1.B_44_41;1.B_51_48;1.B_66_63;1.B_52_49;1.C_98_96 1.B_9_6;1.B_10_7;1.B_14_11;1.B_15_12;1.B_40_37;1.B_44_41;1.B_50_47;1.B_51_48;1.B_52_49;1.B_53_50;1.B_63_60;1.B_64_61;1.B_65_62;1.B_66_63;1.B_100_97;1.B_108_105;1.B_156_153;1.B_163_160;1.C_94_92;1.C_98_96 14.0 2.41 12.0 1.55 15.0 ['C3,CA3,N3,C2'] ['348'] ['36.53'] ['13.98'] ['1.26'] ['4.60'] ['131.48'] ['CA1,N1', 'CD1,N2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '1637', '136'] ['1.47', '1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['-2.08', '5.00', '5.24', '-2.18'] ['1.42', '1.44', '1.45', '1.76'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '366', '34'] ['113.84', '116.54', '114.19'] ['2.33', '2.02', '1.12'] ['1.50', '0.00', '0.15'] ['-2.40', '2.14', '-2.62'] ['108.23', '120.86', '111.25'] ['HA2'] ['2.17'] ['0.43'] ['18'] Some GSH -654712 164 4Q5R__L__GSH 0.758 0.208 74.4 1.0 8.0 1.0 C 302.0 L 2.0 . True 0.171;0.109;0.159;0.128;0.139;0.162;0.104;0.106;0.101;0.09;0.099;0.091;0.12;0.108;0.105;0.124;0.095;0.115;0.132;0.116 0.742;-0.202;0.361;-0.044;-0.127;0.678;-0.402;-0.948;-0.58;-0.692;-0.914;-0.703;-0.35;-0.481;-0.547;-0.325;-0.742;-0.379;-0.256;nan 0.938;0.881;0.908;0.96;0.96;0.922;0.955;0.954;0.969;0.969;0.939;0.974;0.933;0.916;0.93;0.864;0.953;0.943;0.89;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.27;46.61;49.65;44.48;40.08;48.23;46.66;47.93;37.57;46.33;46.55;37.08;50.43;52.11;49.63;46.77;54.35;64.75;50.11;46.8;45.68;44.84;44.66;44.88;41.64;42.72;39.82;35.14;42.94;37.02;34.9;35.72;35.12;34.54;33.61;36.62;35.45;32.46;68.69;65.23;66.2;64.21;62.36;58.57;57.4;51.66;52.85;49.77;47.63;44.73;45.93;43.05;37.26;38.48;44.8;43.75;37.21;41.1;42.35;36.74;43.59;48.65;47.48;48.67;50.95;37.09;37.09;35.98;36.48;44.74;42.48;39.95;40.62;40.4;36.85;34.99;38.72;37.15;37.3;27.93;30.63;27.56;28.74;27.05;27.67;28.27;30.81;36.44;33.85;35.05;38.72;40.63;40.01;40.46;38.95;39.75;42.85;43.47;43.85;44.62;49.91;53.66;49.65;42.99;39.94;41.3;45.35;38.58;38.88;43.53;38.27;44.2;40.56;42.63;45.42;52.33;56.37;39.74;39.25;38.93;40.54;42.56;41.46;43.44;45.58;54.23;59.41;64.38;63.61;60.58;61.92;64.82;59.54;38.33;39.31;39.86;35.42;37.85;37.17;37.18;40.29;37.32;31.26;37.35;31.95;41.37;40.74;43.29;45.49;35.83;39.56;42.2;32.15;48.33;50.91;51.2;48.82;48.63;49.55;45.8;51.19;52.41;28.1;28.08;30.34;34.62;28.31;28.18;30.33;34.09;37.51;33.0;33.76;36.53;34.6;33.34;46.42;42.05;49.01;54.94;56.66;57.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;6;9;15;5;10;8;8;12;6;9;11;13;9;13;9;9;20 12;6;7;5;8;14;4;9;7;7;11;5;8;10;12;8;12;8;9;20 12;6;7;5;8;14;4;9;7;7;11;5;8;10;12;8;12;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_B:TYR.9-.;4Q5R_B:CYS.10-.;4Q5R_B:VAL.12-.;4Q5R_B:ALA.14-.;4Q5R_B:LEU.15-.;4Q5R_B:TRP.40-.;4Q5R_B:GLY.50-.;4Q5R_B:LYS.51-.;4Q5R_B:THR.52-.;4Q5R_B:PRO.53-.;4Q5R_B:ARG.100-.;4Q5R_B:ALA.104-.;4Q5R_B:ASN.105-.;4Q5R_B:HIS.107-.;4Q5R_B:TYR.108-.;4Q5R_B:ASP.109-.;4Q5R_B:TYR.163-.;4Q5R_B:MET.167-.;4Q5R_B:LEU.204-.;4Q5R_K:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 8.0 8.0 0.0 False 66.71;70.21;75.42;78.68;78.73;76.51;69.02;79.89 66.70999908447266;70.20999908447266;75.41999816894531;78.68000030517578;78.72999572753906;76.51000213623047;69.0199966430664;79.88999938964844 41.46000289916992;40.540000915527344;40.37500190734863;41.46000289916992;42.04999923706055;37.53999900817871;39.25;42.26500129699707 False 8.0 8.0 0.0 0.1828949451446533 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_L 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__2__1.B_1.C__1.K_1.L 4q5r 2 artifact 28 15 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.K;1.L C;C 2;2 4q5r__2__1.L 1 L GSH SMALLMOLECULE cofactor 3 70.83687499999999;6.48625;58.55325 CN[C@H](C(=O)N)C[S] [H]N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])[S] 133.043558908 -0.7428000000000001 2.0 2.0 0.0 8.0 False GSH:L:SG2;GSH:G:SG2;GSH:I:SG2;GSH:N:SG2;GSH:U:SG2;GSH:S:SG2;GSH:Q:SG2;GSH:W:SG2;GSH:K:SG2;CYS:C:SG False True True 1 8 1 1.B_100_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.B C 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B C 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Z;1.K C;C 5;2 1.B_100_97 1.B_9_6;1.B_10_7;1.B_14_11;1.B_15_12;1.B_51_48;1.B_100_97;1.B_108_105;1.B_163_160 4.0 2.21 7.0 1.86 8.0 ['N2,CA2,CB2,SG2'] ['117'] ['106.80'] ['18.31'] ['1.39'] ['2.56'] ['174.15'] ['C2,N3', 'CB2,SG2'] ['827', '136'] ['1.32', '1.81'] ['0.03', '0.02'] ['0.02', '0.01'] ['4.81', '-2.12'] ['1.45', '1.77'] ['CD1,N2,CA2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['22', '36', '129', '34'] ['113.64', '111.19', '116.69', '114.19'] ['3.11', '1.46', '1.71', '1.12'] ['0.51', '0.62', '0.79', '0.04'] ['2.35', '-2.19', '2.26', '-2.80'] ['120.94', '108.00', '120.56', '111.05'] ['O2'] ['2.17'] ['0.43'] ['18'] Some GSH -654713 165 4Q5R__U__GSH 0.95 0.113 43.94 1.0 20.0 1.0 F 500.0 U 2.0 . True 0.108;0.123;0.103;0.219;0.161;0.12;0.109;0.089;0.13;0.164;0.174;0.226;0.18;0.157;0.139;0.128;0.113;0.092;0.105;0.097;0.118;0.118;0.124;0.121;0.112;0.13;0.112;0.161;0.124;0.104;0.095;0.122;0.09;0.125;0.125;0.101;0.248;0.177;0.123;0.161 -0.457;-0.195;-0.33;1.489;-0.214;-0.187;-0.68;-0.645;-0.285;0.523;0.924;1.625;0.04;0.397;0.051;-0.015;-0.854;-0.738;-0.436;-0.805;-0.317;-0.566;-0.179;-0.353;-0.329;-0.285;-0.377;-0.023;-0.176;-0.566;-0.742;-0.25;-0.833;-0.158;-0.162;-0.669;2.108;0.859;nan;nan 0.962;0.849;0.862;0.841;0.888;0.896;0.935;0.945;0.965;0.884;0.831;0.731;0.823;0.923;0.901;0.924;0.927;0.974;0.954;0.967;0.96;0.966;0.972;0.963;0.953;0.936;0.953;0.912;0.881;0.947;0.964;0.957;0.965;0.949;0.918;0.922;0.918;0.919;0.947;0.692 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.99;41.21;41.36;41.61;44.95;51.66;43.64;43.5;46.79;51.91;50.99;45.31;48.05;48.43;49.23;47.01;51.14;49.91;48.91;53.29;54.33;55.31;52.62;52.05;83.8;57.18;52.5;51.22;49.03;46.97;42.66;46.51;51.42;52.29;48.62;49.73;54.14;58.98;59.19;60.63;61.9;43.82;43.38;42.2;46.09;40.79;35.95;33.74;31.42;29.14;33.92;32.9;31.27;31.06;32.73;34.57;34.56;36.42;32.51;33.18;35.32;35.53;31.07;29.48;30.69;26.25;62.82;65.7;66.25;63.58;65.79;63.46;62.38;61.36;61.47;58.34;59.49;69.15;68.44;73.64;73.74;61.7;56.3;55.66;53.72;53.85;54.12;53.64;54.07;53.89;54.47;76.89;76.84;77.02;77.13;78.03;77.81;76.85;63.51;64.03;69.57;68.85;61.18;62.17;64.34;67.05;70.74;59.22;53.58;56.1;59.25;46.76;40.17;66.58;58.72;49.82;47.44;48.44;47.22;50.83;56.13;59.14;56.95;61.55;58.03;60.42;48.92;51.27;51.25;51.99;51.87;52.86;50.01;48.78;54.04;55.07;55.58;59.4;59.44;45.47;40.44;39.04;39.94;40.36;39.14;38.52;36.01;36.57;36.56;38.12;32.69;34.78;35.57;35.71;37.34;40.34;46.26;38.99;35.06;36.58;35.7;34.58;33.61;34.29;35.42;36.49;37.77;34.87;36.59;34.97;30.93;29.16;28.89;37.44;29.26;29.72;32.17;30.03;30.67;28.95;36.01;34.0;33.57;39.18;40.1;35.32;29.19;29.11;31.06;40.52;29.87;29.82;28.98;34.57;28.94;29.15;29.0;28.8;34.21;35.71;38.88;33.59;31.13;33.29;32.81;41.36;40.61;45.93;47.97;38.29;39.29;46.47;44.16;44.45;41.63;41.97;41.41;39.0;41.11;40.2;35.83;34.28;67.46;69.37;73.91;72.5;68.68;66.65;64.71;57.08;62.18;56.13;55.97;57.9;34.26;35.03;38.28;37.16;33.07;32.97;35.3;32.7;33.72;32.44;34.83;35.76;34.12;31.54;31.99;31.31;27.17;30.84;32.55;30.55;32.92;28.8;33.24;35.22;27.08;28.06;32.59;34.9;28.86;31.19;45.59;32.7;32.33;34.55;38.34;38.89;29.47;32.6;33.79;33.14;38.23;40.95;44.52;44.44;42.53;43.59;43.1;45.93;45.44;46.77;48.15;41.1;41.66;48.6;52.8;59.89;61.91;49.1;48.82;50.58;44.24;60.19;60.76;58.92;61.62;62.92;66.21;69.56;67.84;72.26;69.44;71.78;66.71;64.13;65.18;64.48;63.86;63.57;62.33;63.18;60.68;61.41;61.16;63.11;78.6;78.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;7;8;10;6;9;5;9;12;15;8;10;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13;9;9;8;7;9;12;13;20;20 7;12;6;7;9;5;8;4;8;11;14;7;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;1;1 7;12;6;7;9;5;8;4;8;11;14;7;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;8;8;7;6;8;11;12;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_E:THR.8-.;4Q5R_E:TYR.9-.;4Q5R_E:CYS.10-.;4Q5R_E:VAL.12-.;4Q5R_E:LYS.13-.;4Q5R_E:ALA.14-.;4Q5R_E:LEU.15-.;4Q5R_E:GLY.16-.;4Q5R_E:ILE.19-.;4Q5R_E:PHE.35-.;4Q5R_E:TRP.40-.;4Q5R_E:PRO.41-.;4Q5R_E:LYS.44-.;4Q5R_E:MET.47-.;4Q5R_E:PHE.49-.;4Q5R_E:GLY.50-.;4Q5R_E:LYS.51-.;4Q5R_E:THR.52-.;4Q5R_E:PRO.53-.;4Q5R_E:VAL.54-.;4Q5R_E:HIS.63-.;4Q5R_E:GLN.64-.;4Q5R_E:SER.65-.;4Q5R_E:VAL.66-.;4Q5R_E:ALA.67-.;4Q5R_E:ILE.68-.;4Q5R_E:SER.97-.;4Q5R_E:ARG.100-.;4Q5R_E:TYR.108-.;4Q5R_E:TYR.156-.;4Q5R_E:TYR.163-.;4Q5R_F:MET.91-.;4Q5R_F:ASP.94-.;4Q5R_F:THR.95-.;4Q5R_F:SER.97-.;4Q5R_F:ASP.98-.;4Q5R_F:PHE.99-.;4Q5R_F:TYR.130-.;4Q5R_V:GSH..-.;4Q5R_W:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False U . 2.0 20.0 20.0 0.0 False 32.89;29.94;28.69;26.35;27.29;32.87;35.64;38.18;39.18;40.0;43.83;50.82;51.8;38.59;57.93;54.2;58.92;62.74;64.58;64.34 32.88999938964844;29.940000534057617;28.690000534057617;26.349998474121094;27.290000915527344;32.869998931884766;35.63999938964844;38.18000030517578;39.18000030517578;40.0;43.82999801635742;50.81999969482422;51.79999923706055;38.59000015258789;57.93000030517578;54.20000076293945;58.92000198364258;62.7400016784668;64.58000183105469;64.34000396728516 38.204999923706055;37.44000244140625;35.97999954223633;34.78000259399414;35.4950008392334;38.34000015258789;39.18000030517578;40.20000076293945;40.400001525878906;45.470001220703125;48.845001220703125;51.25;49.90999984741211;48.60500144958496;40.36000061035156;52.86000061035156;53.96500015258789;53.720001220703125;54.33500099182129;53.720001220703125 False 20.0 20.0 0.0 0.3715500831604004 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_U 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__3__1.E__1.U_1.W 4q5r 3 artifact 24 13 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.U;1.W F;F 2;2 4q5r__3__1.U 1 U GSH SMALLMOLECULE cofactor 11 75.1215;52.26115;72.03765 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:Q:SG2;GSH:S:SG2;GSH:U:SG2;GSH:W:SG2 False True True 8 18 13 1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_51_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.E_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_15_type:hydrophobic_contacts;1.E_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_100_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.CA;1.W F;F 5;2 1.E_15_12;1.E_64_61;1.E_65_62;1.E_100_97;1.E_44_41;1.E_51_48;1.E_66_63;1.E_52_49 1.E_9_6;1.E_10_7;1.E_14_11;1.E_15_12;1.E_40_37;1.E_44_41;1.E_50_47;1.E_51_48;1.E_52_49;1.E_53_50;1.E_63_60;1.E_64_61;1.E_65_62;1.E_66_63;1.E_100_97;1.E_156_153;1.F_94_79;1.F_98_83 14.0 2.4 12.0 1.71 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['23.49', '77.18', '44.28'] ['18.57', '39.48', '20.54'] ['2.59', '5.36', '0.58'] ['2.56', '3.45', '4.60'] ['-43.90', '-159.85', '147.78'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '34', '1637', '136'] ['1.47', '1.34', '1.53', '1.33', '1.81'] ['0.02', '0.02', '0.01', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00', '0.01'] ['-2.24', '4.85', '-2.16', '5.14', '-2.20'] ['1.42', '1.44', '1.50', '1.44', '1.76'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '366', '34', '302'] ['113.84', '116.54', '114.19', '122.34'] ['2.33', '2.02', '1.12', '1.44'] ['1.16', '0.16', '1.23', '0.07'] ['-2.26', '2.01', '-3.85', '-2.21'] ['108.58', '120.61', '109.86', '119.16'] Some GSH -654714 166 4Q5R__W__GSH 0.692 0.161 78.24 1.0 1.0 1.0 F 502.0 W 2.0 . True 0.123;0.103;0.219;0.161;0.12;0.109;0.089;0.113;0.092;0.105;0.161;0.124;0.095;0.109;0.173;0.113;0.123 -0.195;-0.33;1.489;-0.214;-0.187;-0.68;-0.645;-0.854;-0.738;-0.436;-0.023;-0.176;-0.742;-0.49;0.499;nan;nan 0.849;0.862;0.841;0.888;0.896;0.935;0.945;0.927;0.974;0.954;0.912;0.881;0.964;0.966;0.856;0.95;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.5;46.79;51.91;50.99;45.31;48.05;48.43;49.23;47.01;51.14;49.91;48.91;53.29;54.33;55.31;52.62;52.05;83.8;57.18;52.5;51.22;49.03;46.97;42.66;46.51;51.42;52.29;48.62;49.73;54.14;58.98;59.19;60.63;61.9;43.82;43.38;42.2;46.09;40.79;35.95;33.74;31.42;29.14;33.92;32.9;31.27;31.06;32.73;34.57;34.56;36.42;51.87;52.86;50.01;48.78;54.04;55.07;55.58;59.4;59.44;45.47;40.44;39.04;39.94;40.36;39.14;38.52;36.01;36.57;36.56;38.12;32.69;34.78;35.57;46.47;44.16;44.45;41.63;41.97;41.41;39.0;41.11;40.2;35.83;34.28;67.46;69.37;73.91;72.5;68.68;66.65;64.71;57.08;62.18;56.13;55.97;57.9;34.12;31.54;31.99;31.31;27.17;30.84;32.55;30.55;32.92;28.8;33.24;35.22;37.63;40.09;41.34;43.04;35.49;29.79;41.27;49.0;59.61;57.57;57.5;53.02;57.44;59.39;60.54;59.27;61.08;32.89;29.94;28.69;26.35;27.29;32.87;35.64;38.18;39.18;40.0;43.83;50.82;51.8;38.59;57.93;54.2;58.92;62.74;64.58;64.34;78.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;10;6;9;5;10;8;8;12;13;13;9;9;20;20 12;6;7;9;5;8;4;9;7;7;11;12;12;8;9;20;1 12;6;7;9;5;8;4;9;7;7;11;12;12;8;9;20;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_E:TYR.9-.;4Q5R_E:CYS.10-.;4Q5R_E:VAL.12-.;4Q5R_E:LYS.13-.;4Q5R_E:ALA.14-.;4Q5R_E:LEU.15-.;4Q5R_E:GLY.16-.;4Q5R_E:LYS.51-.;4Q5R_E:THR.52-.;4Q5R_E:PRO.53-.;4Q5R_E:ARG.100-.;4Q5R_E:TYR.108-.;4Q5R_E:TYR.163-.;4Q5R_E:MET.167-.;4Q5R_E:LEU.204-.;4Q5R_U:GSH..-.;4Q5R_V:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False W . 2.0 1.0 1.0 0.0 False 78.24 78.23999786376953 40.790000915527344 False 1.0 1.0 0.0 0.1298871040344238 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_W 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__3__1.E__1.U_1.W 4q5r 3 artifact 24 13 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.U;1.W F;F 2;2 4q5r__3__1.W 1 W GSH SMALLMOLECULE cofactor 0 78.635;51.006;68.705 [SH] [H][S] 32.979896032 0.3805 1.0 0.0 0.0 1.0 False GSH:Q:SG2;GSH:S:SG2;GSH:U:SG2;GSH:W:SG2 False True True 0 6 0 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.U F 2 1.E_9_6;1.E_10_7;1.E_14_11;1.E_15_12;1.E_108_105;1.E_163_160 Some GSH -654718 170 4Q5R__N__GSH 0.958 0.097 35.12 1.0 20.0 1.0 D 301.0 N 2.0 . True 0.129;0.102;0.123;0.111;0.076;0.124;0.098;0.13;0.177;0.133;0.103;0.231;0.177;0.117;0.151;0.117;0.1;0.125;0.111;0.134;0.092;0.132;0.127;0.092;0.137;0.115;0.081;0.138;0.111;0.116;0.092;0.1;0.12;0.098;0.093;0.093;0.153;0.098;0.145;0.147;0.065 -0.12;-0.654;-0.193;-0.393;-1.042;-0.232;-0.684;-0.07;0.859;0.309;-0.47;1.714;0.0;-0.24;0.094;-0.192;-0.845;-0.213;-0.37;0.058;-1.135;-0.065;-0.175;-0.596;-0.534;-0.334;-0.845;-0.034;-0.432;-0.595;-0.707;-0.748;-0.187;-0.882;-0.691;-1.0;0.391;-0.684;0.234;nan;nan 0.936;0.96;0.973;0.963;0.965;0.953;0.957;0.972;0.863;0.862;0.873;0.865;0.79;0.873;0.962;0.981;0.968;0.924;0.962;0.941;0.976;0.964;0.963;0.975;0.962;0.967;0.968;0.979;0.98;0.978;0.976;0.979;0.967;0.987;0.951;0.974;0.95;0.967;0.926;0.831;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.44;23.39;25.88;21.79;23.69;23.44;31.6;25.48;23.43;21.26;21.73;22.57;20.45;27.9;22.75;28.2;22.23;22.89;23.75;27.25;27.17;22.69;24.21;24.57;24.61;23.75;36.72;24.48;28.97;23.38;23.71;29.82;32.92;26.47;33.07;32.8;29.89;25.99;26.68;27.79;33.21;29.43;32.35;29.39;30.47;30.87;35.02;34.0;33.37;30.5;33.36;33.33;29.73;32.03;29.28;32.97;29.85;34.44;33.6;36.68;26.23;29.92;32.35;30.32;26.95;23.86;24.57;35.08;33.81;37.47;41.49;38.63;40.93;39.12;40.15;39.61;44.13;44.29;48.01;36.71;40.93;46.4;45.34;37.75;60.31;45.35;50.24;53.74;54.73;50.61;47.83;45.98;58.17;60.8;59.42;61.21;59.46;61.46;61.03;55.43;50.67;45.28;45.51;46.92;48.21;47.08;50.62;51.37;43.56;41.65;42.72;47.0;36.66;36.91;30.98;25.64;30.99;33.3;34.08;34.14;33.54;22.19;22.73;23.92;25.86;21.23;22.25;23.49;27.3;25.47;28.02;17.15;24.49;35.96;40.87;46.01;46.41;39.03;36.57;38.94;29.28;37.71;27.64;35.32;43.45;43.22;43.78;41.77;42.66;41.35;40.13;37.22;36.91;33.47;35.63;32.95;29.01;28.63;47.63;44.89;41.41;41.27;49.38;54.21;52.8;28.8;29.26;27.51;29.43;32.25;33.12;30.31;34.37;36.05;28.72;29.18;34.31;39.73;26.99;28.72;35.5;36.53;27.62;28.46;26.85;28.21;26.51;25.5;26.61;25.74;29.6;27.57;29.82;27.28;27.72;30.06;35.31;27.16;31.93;30.48;27.13;35.66;36.28;38.02;41.73;45.93;23.78;28.33;27.61;28.98;30.76;31.01;31.27;27.4;25.73;24.89;21.66;24.02;22.42;23.72;22.18;20.25;19.85;24.46;21.37;23.44;21.35;26.83;22.16;22.02;24.76;19.99;25.21;27.29;25.45;28.47;29.51;19.89;22.57;22.68;25.36;20.94;21.52;23.58;23.85;20.73;23.69;24.31;24.09;24.16;24.12;27.98;21.46;25.02;23.41;22.16;26.19;26.65;20.93;19.16;21.11;21.26;20.56;19.8;19.79;21.48;23.3;23.89;19.73;18.89;19.41;18.85;26.82;29.07;30.85;30.67;28.78;29.86;26.92;30.13;30.13;29.99;28.04;27.71;28.5;37.5;37.78;35.51;36.84;48.31;46.94;52.15;53.39;42.63;40.89;40.36;38.52;39.6;38.92;38.68;35.79;24.93;21.71;22.48;25.52;19.35;21.78;27.03;26.59;30.39;29.28;29.33;33.57;25.68;32.48;34.14;34.79;34.3;35.9;34.87;37.92;36.86;39.98;39.39;37.78;65.93;68.18;64.25;62.54;64.35;64.92;40.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;7;9;12;13;8;13;7;8;8;10;6;9;5;9;12;15;8;10;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13;6;1 8;8;7;6;8;11;12;7;12;6;7;7;9;5;8;4;8;11;14;7;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;6;1 8;8;7;6;8;11;12;7;12;6;7;7;9;5;8;4;8;11;14;7;9;8;11;4;9;7;7;7;10;9;6;7;5;8;6;11;12;12;12;6;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_B:MET.91-.;4Q5R_B:ASP.94-.;4Q5R_B:THR.95-.;4Q5R_B:SER.97-.;4Q5R_B:ASP.98-.;4Q5R_B:PHE.99-.;4Q5R_B:TYR.130-.;4Q5R_C:THR.8-.;4Q5R_C:TYR.9-.;4Q5R_C:CYS.10-.;4Q5R_C:PRO.11-.;4Q5R_C:VAL.12-.;4Q5R_C:LYS.13-.;4Q5R_C:ALA.14-.;4Q5R_C:LEU.15-.;4Q5R_C:GLY.16-.;4Q5R_C:ILE.19-.;4Q5R_C:PHE.35-.;4Q5R_C:TRP.40-.;4Q5R_C:PRO.41-.;4Q5R_C:LYS.44-.;4Q5R_C:MET.47-.;4Q5R_C:PHE.49-.;4Q5R_C:GLY.50-.;4Q5R_C:LYS.51-.;4Q5R_C:THR.52-.;4Q5R_C:PRO.53-.;4Q5R_C:VAL.54-.;4Q5R_C:HIS.63-.;4Q5R_C:GLN.64-.;4Q5R_C:SER.65-.;4Q5R_C:VAL.66-.;4Q5R_C:ALA.67-.;4Q5R_C:ILE.68-.;4Q5R_C:SER.97-.;4Q5R_C:ARG.100-.;4Q5R_C:TYR.108-.;4Q5R_C:TYR.156-.;4Q5R_C:TYR.163-.;4Q5R_O:GOL..-.;4Q5R_P:CL..-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 22.3;25.89;24.52;24.63;20.86;28.89;29.53;29.1;32.15;27.76;34.03;36.75;36.24;37.62;64.59;41.79;45.69;46.2;47.9;45.99 22.299999237060547;25.889999389648438;24.520000457763672;24.630001068115234;20.85999870300293;28.889999389648438;29.530000686645508;29.100000381469727;32.14999771118164;27.760000228881836;34.029998779296875;36.75;36.2400016784668;37.619998931884766;64.58999633789062;41.790000915527344;45.689998626708984;46.20000076293945;47.900001525878906;45.9900016784668 27.270000457763672;27.610000610351562;27.34500026702881;27.849998474121094;26.190000534057617;30.40999984741211;30.979999542236328;33.29999923706055;35.5099983215332;34.11000061035156;36.2400016784668;35.85499954223633;34.13999938964844;36.4950008392334;36.75;36.829999923706055;36.18499946594238;35.65999984741211;35.85499954223633;36.04999923706055 False 20.0 20.0 0.0 0.377448558807373 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_N 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__2__1.C__1.N 4q5r 2 artifact 19 15 1.C D 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.N D 2 4q5r__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 65.11295000000001;13.380350000000002;78.5392 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:Q:SG2;GSH:N:SG2;GSH:U:SG2;GSH:W:SG2;GSH:S:SG2;CYS:C:SG False True True 9 19 15 1.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_13_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_15_type:hydrophobic_contacts;1.C_51_type:hydrophobic_contacts;1.C_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_100_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_100_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C D 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.B;1.C C;D 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.Z;1.AA C;D 5;5 1.C_64_62;1.C_65_63;1.C_15_13;1.C_44_42;1.C_52_50;1.C_13_11;1.C_51_49;1.C_100_98;1.C_66_64 1.B_94_91;1.B_98_95;1.C_10_8;1.C_11_9;1.C_13_11;1.C_14_12;1.C_15_13;1.C_40_38;1.C_44_42;1.C_50_48;1.C_51_49;1.C_52_50;1.C_53_51;1.C_63_61;1.C_64_62;1.C_65_63;1.C_66_64;1.C_100_98;1.C_156_154 14.0 2.36 12.0 1.84 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '117', '116'] ['66.61', '51.65', '33.47', '71.96'] ['29.00', '30.10', '18.57', '29.23'] ['7.39', '11.54', '12.58', '16.99'] ['2.38', '0.00', '0.00', '0.00'] ['-150.79', '87.97', '-33.92', '-148.22'] ['CA1,N1', 'CD1,N2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '1637', '136'] ['1.47', '1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.01'] ['-2.20', '4.73', '5.17', '-2.11'] ['1.42', '1.44', '1.44', '1.77'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '34', '366', '34'] ['113.84', '111.28', '116.54', '114.19'] ['2.33', '1.43', '2.02', '1.12'] ['2.62', '0.98', '0.00', '1.63'] ['-2.88', '-2.37', '2.29', '-4.21'] ['107.12', '107.91', '121.17', '109.47'] Pass GSH -654720 172 4Q5R__V__GSH 0.947 0.123 78.6 1.0 1.0 1.0 F 501.0 V 2.0 . True 0.123;0.103;0.244;0.219;0.161;0.12;0.109;0.164;0.092;0.124;0.095;0.173;0.113;0.161 -0.195;-0.33;1.932;1.489;-0.214;-0.187;-0.68;0.523;-0.738;-0.176;-0.742;0.499;nan;nan 0.849;0.862;0.909;0.841;0.888;0.896;0.935;0.884;0.974;0.881;0.964;0.856;0.95;0.692 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.5;46.79;51.91;50.99;45.31;48.05;48.43;49.23;47.01;51.14;49.91;48.91;53.29;54.33;55.31;52.62;52.05;83.8;59.5;60.67;57.94;58.46;63.76;65.58;62.86;57.18;52.5;51.22;49.03;46.97;42.66;46.51;51.42;52.29;48.62;49.73;54.14;58.98;59.19;60.63;61.9;43.82;43.38;42.2;46.09;40.79;35.95;33.74;31.42;29.14;33.92;32.9;31.27;31.06;62.82;65.7;66.25;63.58;65.79;63.46;62.38;61.36;61.47;58.34;59.49;45.47;40.44;39.04;39.94;40.36;39.14;38.52;67.46;69.37;73.91;72.5;68.68;66.65;64.71;57.08;62.18;56.13;55.97;57.9;34.12;31.54;31.99;31.31;27.17;30.84;32.55;30.55;32.92;28.8;33.24;35.22;59.61;57.57;57.5;53.02;57.44;59.39;60.54;59.27;61.08;32.89;29.94;28.69;26.35;27.29;32.87;35.64;38.18;39.18;40.0;43.83;50.82;51.8;38.59;57.93;54.2;58.92;62.74;64.58;64.34;78.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;8;10;6;9;12;8;13;13;9;20;20 12;6;7;7;9;5;8;11;7;12;12;9;20;1 12;6;7;7;9;5;8;11;7;12;12;9;20;1 A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_E:TYR.9-.;4Q5R_E:CYS.10-.;4Q5R_E:PRO.11-.;4Q5R_E:VAL.12-.;4Q5R_E:LYS.13-.;4Q5R_E:ALA.14-.;4Q5R_E:LEU.15-.;4Q5R_E:PHE.35-.;4Q5R_E:THR.52-.;4Q5R_E:TYR.108-.;4Q5R_E:TYR.163-.;4Q5R_E:LEU.204-.;4Q5R_U:GSH..-.;4Q5R_W:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 1.0 1.0 0.0 False 78.6 78.5999984741211 50.364999771118164 False 1.0 1.0 0.0 0.1088471412658691 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False True 4Q5R_GSH_V 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__3____1.V 4q5r 3 artifact 5 0 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.V F 2 4q5r__3__1.V 1 V GSH SMALLMOLECULE cofactor 0 80.556;47.765;70.665 [SH] [H][S] 32.979896032 0.3805 1.0 0.0 0.0 1.0 False GSH:L:SG2;GSH:G:SG2;GSH:I:SG2;GSH:N:SG2;GSH:U:SG2;CYS:E:SG;GSH:S:SG2;GSH:Q:SG2;GSH:W:SG2;GSH:V:SG2;GSH:K:SG2;CYS:C:SG False True True 0 5 0 1.E F 1 204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E_9_6;1.E_10_7;1.E_11_8;1.E_12_9;1.E_52_49 Pass GSH -654721 173 4Q5R__X__GSH 0.826 0.181 69.36 1.0 16.0 1.0 E 500.0 X 2.0 . True 0.088;0.112;0.148;0.112;0.136;0.13;0.2;0.203;0.21;0.315;0.166;0.131;0.096;0.13;0.218;0.113;0.161;0.127;0.128;0.142;0.097;0.099;0.186;0.125;0.151;0.263;0.138;0.194 -0.878;-0.504;0.246;-0.377;-0.146;-0.059;1.16;1.367;1.18;3.006;0.564;-0.1;-0.532;-0.628;1.476;-0.3;0.398;-0.169;-0.422;0.119;-0.805;-0.56;0.759;-0.162;-0.167;2.539;0.098;1.191 0.965;0.939;0.934;0.953;0.934;0.908;0.877;0.748;0.856;0.893;0.776;0.91;0.901;0.907;0.829;0.91;0.901;0.884;0.935;0.943;0.928;0.954;0.957;0.918;0.939;0.808;0.936;0.774 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.7;44.23;39.98;37.66;48.5;51.34;54.45;42.2;37.74;39.42;40.69;41.48;40.24;42.85;39.46;45.21;39.63;40.67;41.58;45.42;42.28;45.44;41.96;41.36;40.61;45.93;47.97;38.29;39.29;45.05;45.05;42.15;39.43;46.0;47.46;47.51;48.17;59.96;59.87;62.89;61.74;59.18;61.62;61.71;60.15;59.61;59.92;58.73;56.5;82.3;82.21;85.29;87.48;78.87;79.44;77.93;86.81;89.66;90.79;90.04;89.27;89.45;88.72;88.81;86.85;88.56;86.77;84.85;68.45;67.46;68.35;67.32;66.04;65.62;65.73;65.63;70.83;71.55;72.71;77.77;89.52;87.63;87.9;91.93;86.25;85.17;81.04;83.84;84.92;74.11;73.9;73.08;72.7;72.55;72.49;72.2;80.21;71.99;81.93;82.06;81.42;75.24;81.39;80.93;80.17;79.77;79.58;79.19;82.02;82.12;85.06;82.81;84.92;80.08;80.45;81.51;81.91;79.9;82.22;80.66;79.29;59.1;61.97;65.39;66.43;63.23;68.51;62.62;50.98;50.4;46.49;44.49;52.14;52.5;53.62;53.08;53.42;52.11;46.25;45.65;46.06;43.04;46.34;46.11;45.9;45.3;45.73;46.14;43.99;41.32;40.86;43.27;41.66;42.13;42.43;43.24;42.81;43.33;39.31;43.88;42.78;39.4;41.49;39.27;36.5;43.77;46.75;44.07;43.61;46.13;48.32;46.01;49.29;45.93;45.44;46.77;48.15;41.1;41.66;55.78;58.0;56.59;57.75;58.27;61.05;62.64;61.98;62.08;62.96;60.45;83.43;83.23;81.45;79.47;84.02;86.42;88.49;87.04;89.03;88.29;89.28;88.7;46.51;46.7;50.46;54.39;41.25;55.08;42.43;39.26;44.86;39.11;42.7;45.22;74.84;73.87;74.77;75.59;68.77;66.45;67.68;65.7;68.97;66.35;67.5;64.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;7;9;13;8;13;9;5;9;12;5;10;8;8;8;11;10;7;8;6;9;7;12;13;13;13 8;8;7;6;8;12;7;12;8;4;7;11;4;5;7;7;7;10;9;6;7;5;8;6;11;12;12;12 8;8;7;6;8;12;7;12;8;4;7;11;4;5;7;7;7;10;9;6;7;5;8;6;11;12;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5R_E:MET.91-.;4Q5R_E:ASP.94-.;4Q5R_E:THR.95-.;4Q5R_E:SER.97-.;4Q5R_E:ASP.98-.;4Q5R_E:TYR.130-.;4Q5R_F:THR.8-.;4Q5R_F:TYR.9-.;4Q5R_F:LEU.15-.;4Q5R_F:GLY.16-.;4Q5R_F:MET.47-.;4Q5R_F:PHE.49-.;4Q5R_F:GLY.50-.;4Q5R_F:LYS.51-.;4Q5R_F:THR.52-.;4Q5R_F:PRO.53-.;4Q5R_F:VAL.54-.;4Q5R_F:HIS.63-.;4Q5R_F:GLN.64-.;4Q5R_F:SER.65-.;4Q5R_F:VAL.66-.;4Q5R_F:ALA.67-.;4Q5R_F:ILE.68-.;4Q5R_F:SER.97-.;4Q5R_F:ARG.100-.;4Q5R_F:TYR.108-.;4Q5R_F:TYR.156-.;4Q5R_F:TYR.163-. 0.0 0.0 0.0 0.0 0.0 False False X . 2.0 16.0 16.0 0.0 False 61.55;63.38;61.9;61.89;59.71;67.22;72.67;76.84;80.01;75.5;72.3;69.64;65.82;71.69;78.03;71.56 61.54999923706055;63.380001068115234;61.900001525878906;61.88999938964844;59.709999084472656;67.2199935913086;72.66999816894531;76.84000396728516;80.01000213623047;75.5;72.30000305175781;69.63999938964844;65.81999969482422;71.68999481201172;78.02999877929688;71.55999755859375 45.689998626708984;47.46000289916992;49.845001220703125;46.97500228881836;52.31999969482422;53.88999938964844;63.17000198364258;67.33999633789062;66.04000091552734;71.99499893188477;76.84000396728516;79.43499755859375;79.9000015258789;78.6099967956543;74.08499908447266;79.67499923706055 False 16.0 16.0 0.0 0.2692842483520508 4.293987035751343 2.25 0.24 0.2 1.56 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.77 2.59 10023.0 0.9004430921173667 47.66971944467709 44.52000045776367 2.249 2.249 2.0 4Q5R True 0.0399999999999999 False False 4Q5R_GSH_X 4q5r 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.249 4q5r__3__1.E_1.F__1.X 4q5r 3 artifact 14 6 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.X E 2 4q5r__3__1.X 1 X GSH SMALLMOLECULE cofactor 8 68.0035;67.0085;59.555 SC[C@@H](C(=O)N)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])S[H] 249.07832696 -1.921599999999998 5.0 6.0 0.0 16.0 False False True True 4 14 6 1.E_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.E;1.F F;E 1;1 204;204 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O18598 1.DA E 5 1.F_52_37;1.F_65_50;1.F_66_51;1.E_98_95 1.E_94_91;1.E_98_95;1.F_9_4;1.F_15_5;1.F_50_35;1.F_51_36;1.F_52_37;1.F_53_38;1.F_63_48;1.F_64_49;1.F_65_50;1.F_66_51;1.F_100_85;1.F_156_141 12.0 2.43 11.0 1.87 13.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['63.40', '81.98', '46.83'] ['33.07', '10.93', '22.22'] ['0.67', '22.14', '22.01'] ['1.63', '0.00', '0.00'] ['-152.00', '-147.99', '92.16'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '34', '827', '136'] ['1.47', '1.34', '1.53', '1.32', '1.81'] ['0.02', '0.02', '0.01', '0.03', '0.02'] ['0.01', '0.00', '0.00', '0.02', '0.01'] ['-2.22', '4.86', '-2.17', '4.78', '-2.14'] ['1.42', '1.44', '1.50', '1.45', '1.77'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['29', '471', '34'] ['113.84', '115.83', '114.19'] ['2.33', '1.73', '1.12'] ['0.92', '0.11', '1.93'] ['-2.15', '2.34', '-4.48'] ['108.82', '119.90', '109.16'] Fail GSH -655988 22 3TOU__C__GSH 0.93 0.105 23.2 1.0 20.0 1.0 A 227.0 C 2.0 . True 0.095;0.098;0.081;0.067;0.084;0.09;0.095;0.089;0.068;0.096;0.09;0.084;0.097;0.1;0.085;0.103;0.091;0.068;0.071;0.089;0.061;0.115;0.083;0.065;0.08;0.079;0.126;0.123;0.083;0.09;0.076;0.112;0.112;0.107;0.102;0.113;0.102;0.114;0.091;0.073;0.109;0.092;0.096;0.089;0.079;0.078;0.102;0.081;0.07;0.12;0.098 -0.059;0.166;-0.292;-0.505;-0.235;-0.071;0.171;-0.061;-0.795;-0.535;-0.104;-0.638;-0.143;0.157;-0.033;0.243;-0.166;-0.522;-0.534;-0.217;-0.557;0.548;-0.213;-0.459;-0.289;-0.445;0.573;0.12;-0.287;-0.193;-0.756;0.109;0.385;0.025;0.209;0.532;-0.23;0.522;-0.38;-0.425;-0.113;0.059;-0.159;-0.01;-0.445;-0.243;-0.23;-0.548;-0.942;nan;nan 0.968;0.952;0.954;0.972;0.974;0.971;0.967;0.976;0.979;0.968;0.967;0.946;0.913;0.942;0.933;0.902;0.953;0.97;0.971;0.967;0.986;0.983;0.98;0.983;0.953;0.967;0.984;0.964;0.972;0.973;0.973;0.947;0.968;0.98;0.976;0.97;0.949;0.966;0.942;0.979;0.959;0.985;0.964;0.981;0.963;0.964;0.94;0.976;0.975;0.944;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;7;6;7;8;13;8;12;10;8;10;9;8;15;8;9;11;9;9;5;8;8;7;12;9;7;12;8;9;10;9;9;9;8;6;12;8;10;13;12;6;9;5;9;15;12;10;10;4;20 8;4;6;5;6;7;12;7;11;9;7;9;8;7;14;7;8;10;8;8;4;7;7;6;11;8;6;11;7;8;9;8;8;8;7;5;11;7;9;12;11;5;8;4;8;14;11;9;9;4;20 8;4;6;5;6;7;12;7;11;9;7;9;8;7;14;7;8;10;8;8;4;7;7;6;11;8;6;11;7;8;9;8;8;8;7;5;11;7;9;12;11;5;8;4;8;14;11;9;9;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3TOU_A:ILE.6-.;3TOU_A:GLY.7-.;3TOU_A:SER.8-.;3TOU_A:ALA.10-.;3TOU_A:SER.11-.;3TOU_A:PRO.12-.;3TOU_A:TYR.13-.;3TOU_A:THR.14-.;3TOU_A:ARG.15-.;3TOU_A:LYS.16-.;3TOU_A:VAL.17-.;3TOU_A:GLU.33-.;3TOU_A:ASP.34-.;3TOU_A:VAL.35-.;3TOU_A:TRP.36-.;3TOU_A:THR.40-.;3TOU_A:ILE.42-.;3TOU_A:HIS.43-.;3TOU_A:ASN.46-.;3TOU_A:LEU.48-.;3TOU_A:GLY.49-.;3TOU_A:VAL.51-.;3TOU_A:PRO.52-.;3TOU_A:CYS.53-.;3TOU_A:PHE.63-.;3TOU_A:ASP.64-.;3TOU_A:SER.65-.;3TOU_A:ARG.66-.;3TOU_A:VAL.67-.;3TOU_A:ILE.68-.;3TOU_A:GLU.96-.;3TOU_A:ASP.100-.;3TOU_A:LEU.103-.;3TOU_A:ASP.104-.;3TOU_A:VAL.107-.;3TOU_A:ALA.108-.;3TOU_A:ARG.110-.;3TOU_A:VAL.111-.;3TOU_A:GLN.115-.;3TOU_A:TYR.168-.;3TOU_B:ARG.66-.;3TOU_B:ALA.97-.;3TOU_B:ASP.100-.;3TOU_B:GLY.101-.;3TOU_B:ASP.104-.;3TOU_B:TRP.125-.;3TOU_B:ARG.128-.;3TOU_B:GLN.129-.;3TOU_B:LYS.132-.;3TOU_D:ACT..-.;3TOU_E:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 18.92;20.57;16.7;16.44;18.44;21.17;19.8;22.57;27.69;23.66;27.19;27.15;19.49;29.6;31.33;20.55;20.41;24.88;27.69;29.71 18.920000076293945;20.56999969482422;16.700000762939453;16.440000534057617;18.440000534057617;21.170000076293945;19.799999237060547;22.56999969482422;27.690000534057617;23.65999984741211;27.190000534057617;27.149999618530273;19.489999771118164;29.600000381469727;31.329999923706055;20.549999237060547;20.40999984741211;24.8799991607666;27.690000534057617;29.71000099182129 13.710000038146973;13.550000190734863;13.180000305175781;12.360000133514404;12.625000476837158;13.760000228881836;13.720000267028809;14.579999923706055;15.320000648498535;14.449999809265137;16.700000762939453;17.59999942779541;16.74000072479248;15.850000381469727;14.860000133514404;20.130001068115234;21.510000228881836;20.350000381469727;20.479999542236328;20.149999618530273 False 20.0 20.0 0.0 0.3309075832366943 0.961036205291748 1.75 0.1988 0.1738 1.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 1.93 3740.0 0.9760566496204076 21.41481859505758 18.849998474121094 1.75 1.75 2.50 3TOU True 0.0249999999999999 False True 3TOU_GSH_C 3tou 2011-09-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.75 3tou__1__1.A_1.B__1.C_1.D 3tou 1 artifact 36 19 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.C;1.D A;A 2;3 3tou__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 27.424899999999997;28.579250000000002;31.897700000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 15 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_50_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_13_type:hydrophobic_contacts;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_132_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_132_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_128_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.G;1.D A;A 4;3 1.A_50_48;1.A_51_49;1.A_13_11;1.A_65_63;1.A_16_14;1.A_64_62;1.B_128_126;1.B_132_130 1.A_8_6;1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_35_33;1.A_36_34;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_64_62;1.A_65_63;1.A_66_64;1.A_100_98;1.A_104_102;1.A_107_105;1.B_66_64;1.B_104_102;1.B_125_123;1.B_128_126;1.B_129_127;1.B_132_130 15.0 2.89 18.0 1.61 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.80'] ['22.78'] ['0.02'] ['4.03'] ['142.46'] ['OE1,CD1', 'O2,C2', 'O32,C3'] ['10000', '10000', '9831'] ['1.23', '1.23', '1.30'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['8.82', '7.75', '-2.09'] ['1.41', '1.38', '1.23'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '85', '3515', '366', '34', '303'] ['113.38', '124.09', '109.76', '120.45', '116.54', '114.19', '112.74'] ['3.41', '2.27', '2.06', '2.10', '2.02', '1.12', '3.47'] ['0.01', '0.00', '0.70', '0.02', '0.80', '0.92', '0.20'] ['2.34', '-2.12', '-2.04', '-3.34', '2.73', '-3.58', '2.19'] ['121.37', '119.29', '105.56', '113.43', '122.06', '110.17', '120.35'] Pass GSH -655990 24 3TOU__E__GSH 0.962 0.098 17.95 1.0 20.0 1.0 B 227.0 E 2.0 . True 0.123;0.11;0.112;0.113;0.107;0.096;0.109;0.097;0.1;0.072;0.063;0.073;0.097;0.123;0.122;0.07;0.067;0.091;0.084;0.082;0.087;0.121;0.114;0.109;0.074;0.091;0.075;0.087;0.113;0.106;0.131;0.137;0.094;0.085;0.111;0.093;0.13;0.109;0.098;0.103;0.084;0.096;0.11;0.079;0.077;0.078;0.079;0.082;0.073;0.105;0.101 0.12;0.464;0.109;0.459;0.025;0.296;-0.113;-0.28;-0.473;-0.342;-0.638;-0.369;0.015;0.6;0.902;-0.474;-0.812;-0.613;-0.261;-0.667;-0.31;0.705;0.835;0.145;-0.387;-0.166;-0.392;-0.248;0.411;0.322;0.013;1.123;0.01;0.126;0.58;-0.21;0.65;-0.113;0.104;0.155;-0.638;-0.159;0.332;-0.445;-0.444;-0.629;-0.392;-0.531;-0.425;nan;nan 0.964;0.976;0.947;0.973;0.98;0.96;0.943;0.982;0.972;0.969;0.969;0.968;0.982;0.969;0.964;0.977;0.966;0.968;0.972;0.959;0.95;0.959;0.944;0.904;0.961;0.98;0.956;0.964;0.977;0.987;0.968;0.987;0.974;0.984;0.969;0.977;0.981;0.959;0.987;0.968;0.971;0.964;0.968;0.963;0.987;0.963;0.981;0.947;0.978;0.93;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.32;11.4;11.15;13.69;13.75;12.17;16.47;14.3;15.24;14.31;15.12;9.92;10.07;12.4;9.9;11.01;11.38;11.62;14.2;12.69;10.87;18.32;15.54;18.15;11.33;9.47;12.73;11.86;10.49;9.21;10.86;12.3;10.68;17.32;14.05;15.96;22.94;18.67;18.98;18.26;19.75;17.36;21.59;14.89;20.38;15.55;22.53;17.49;21.81;18.26;17.67;16.36;15.98;15.04;15.74;16.55;21.29;31.41;23.67;29.67;24.8;14.13;15.07;15.27;15.67;15.97;14.65;17.34;23.83;11.61;13.75;14.5;13.08;12.67;11.45;16.59;17.13;18.68;16.24;12.16;13.22;15.94;14.68;13.69;12.2;14.29;13.9;18.21;16.9;16.54;18.61;17.26;16.4;19.04;13.64;14.95;13.21;13.07;13.12;12.32;12.32;12.01;10.88;12.34;12.37;10.94;11.16;11.56;10.26;11.9;10.93;10.44;12.04;14.72;17.08;10.94;16.95;17.49;13.42;9.52;11.76;10.65;10.64;13.13;10.8;11.93;10.19;12.39;11.51;12.11;11.91;11.87;13.61;13.92;14.65;17.87;15.62;10.52;11.44;13.2;13.29;11.53;10.91;15.87;15.06;12.72;11.39;11.89;15.07;12.7;14.29;16.24;12.95;15.91;18.09;19.61;19.65;18.32;20.37;26.2;31.55;28.95;16.54;18.51;18.58;19.62;24.69;29.16;33.48;35.07;14.49;15.01;15.2;17.32;18.96;17.75;19.32;16.21;21.48;24.09;26.51;20.83;20.77;29.33;22.3;29.84;25.62;25.82;26.41;29.41;28.09;22.69;21.51;20.92;20.43;21.91;30.35;33.95;32.47;19.73;18.45;14.69;16.46;16.5;16.66;19.43;15.1;12.34;11.94;13.64;12.94;14.82;13.13;13.36;11.6;15.97;18.89;20.07;16.14;15.99;19.88;18.4;19.16;18.02;14.02;12.67;12.42;16.14;12.09;15.18;14.11;15.18;12.41;12.1;14.15;14.13;10.97;11.49;13.7;11.3;12.18;10.62;13.49;15.56;12.36;11.88;10.88;12.32;11.52;11.51;15.96;19.15;20.07;10.94;11.14;12.21;14.57;11.26;14.02;11.42;9.64;9.8;10.38;11.95;11.0;10.55;10.24;11.11;12.05;16.14;15.1;12.41;18.29;13.64;14.67;12.07;12.75;13.65;10.7;10.82;14.37;15.21;14.56;17.49;11.48;12.22;12.78;11.99;12.24;14.27;11.53;13.9;10.05;10.25;12.16;12.52;9.99;10.8;10.31;12.29;12.33;12.63;10.3;13.28;12.15;15.54;16.74;14.48;13.6;9.37;9.73;8.88;10.67;8.74;10.04;10.32;10.51;11.36;12.24;11.04;11.01;11.99;12.08;14.1;9.42;9.26;10.06;10.52;11.92;12.62;14.92;16.2;12.86;10.38;12.65;12.2;11.64;10.38;16.89;17.16;18.75;12.18;12.17;11.97;10.96;10.21;12.34;12.2;12.42;10.96;9.9;12.75;11.78;10.15;13.8;16.02;16.32;11.53;13.18;11.24;14.22;12.02;16.69;10.86;16.17;14.22;15.91;17.64;18.71;22.59;33.03;31.64;34.95;37.12;35.33;18.88;16.49;18.88;18.87;18.32;18.8;17.2;18.81;21.65;20.55;23.12;21.56;21.13;26.87;26.73;24.6;12.99;11.95;12.84;12.92;13.17;9.68;13.09;11.91;14.63;13.73;15.45;15.41;18.92;20.57;16.7;16.44;18.44;21.17;19.8;22.57;27.69;23.66;27.19;27.15;19.49;29.6;31.33;20.55;20.41;24.88;27.69;29.71;32.24;24.37;31.83;36.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;6;9;5;9;15;12;10;10;5;7;6;7;8;13;8;12;10;8;10;9;8;15;9;8;9;11;9;9;5;10;8;8;7;12;9;7;12;8;9;10;9;9;9;8;12;8;10;13;20;4 11;5;8;4;8;14;11;9;9;4;6;5;6;7;12;7;11;9;7;9;8;7;14;8;7;8;10;8;8;4;9;7;7;6;11;8;6;11;7;8;9;8;8;8;7;11;7;9;12;20;4 11;5;8;4;8;14;11;9;9;4;6;5;6;7;12;7;11;9;7;9;8;7;14;8;7;8;10;8;8;4;9;7;7;6;11;8;6;11;7;8;9;8;8;8;7;11;7;9;12;20;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3TOU_A:ARG.66-.;3TOU_A:ALA.97-.;3TOU_A:ASP.100-.;3TOU_A:GLY.101-.;3TOU_A:ASP.104-.;3TOU_A:TRP.125-.;3TOU_A:ARG.128-.;3TOU_A:GLN.129-.;3TOU_A:LYS.132-.;3TOU_B:GLY.7-.;3TOU_B:SER.8-.;3TOU_B:ALA.10-.;3TOU_B:SER.11-.;3TOU_B:PRO.12-.;3TOU_B:TYR.13-.;3TOU_B:THR.14-.;3TOU_B:ARG.15-.;3TOU_B:LYS.16-.;3TOU_B:VAL.17-.;3TOU_B:GLU.33-.;3TOU_B:ASP.34-.;3TOU_B:VAL.35-.;3TOU_B:TRP.36-.;3TOU_B:ASN.37-.;3TOU_B:THR.40-.;3TOU_B:ILE.42-.;3TOU_B:HIS.43-.;3TOU_B:ASN.46-.;3TOU_B:LEU.48-.;3TOU_B:GLY.49-.;3TOU_B:LYS.50-.;3TOU_B:VAL.51-.;3TOU_B:PRO.52-.;3TOU_B:CYS.53-.;3TOU_B:PHE.63-.;3TOU_B:ASP.64-.;3TOU_B:SER.65-.;3TOU_B:ARG.66-.;3TOU_B:VAL.67-.;3TOU_B:ILE.68-.;3TOU_B:GLU.96-.;3TOU_B:ASP.100-.;3TOU_B:LEU.103-.;3TOU_B:ASP.104-.;3TOU_B:VAL.107-.;3TOU_B:ARG.110-.;3TOU_B:VAL.111-.;3TOU_B:GLN.115-.;3TOU_B:TYR.168-.;3TOU_C:GSH..-.;3TOU_F:ACT..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.42;16.07;18.58;16.21;13.96;15.54;16.13;16.82;19.69;16.04;16.68;17.76;16.79;19.17;22.88;16.79;18.85;21.95;19.56;23.09 16.420000076293945;16.06999969482422;18.579999923706055;16.21000099182129;13.960000038146973;15.539999961853027;16.130001068115234;16.81999969482422;19.690000534057617;16.040000915527344;16.68000030517578;17.760000228881836;16.790000915527344;19.170000076293945;22.8799991607666;16.790000915527344;18.849998474121094;21.94999885559082;19.559999465942383;23.09000015258789 14.005000114440918;13.675000190734863;13.420000076293945;13.244999885559082;12.62000036239624;13.849999904632568;13.699999809265137;14.644999980926514;15.960000038146973;14.720000267028809;16.130001068115234;16.240001678466797;16.130001068115234;15.550000190734863;14.599999904632568;17.1850004196167;18.579999923706055;17.755000114440918;17.414999961853027;17.890000343322754 False 20.0 20.0 0.0 0.3274881839752197 0.961036205291748 1.75 0.1988 0.1738 1.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 1.93 3740.0 0.9760566496204076 21.41481859505758 18.849998474121094 1.75 1.75 2.50 3TOU True 0.0249999999999999 False True 3TOU_GSH_E 3tou 2011-09-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.75 3tou__1__1.A_1.B__1.E_1.F 3tou 1 artifact 36 18 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.E;1.F B;B 2;3 3tou__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 20.76015;17.323349999999998;40.07715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 15 1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_50_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:hydrophobic_contacts;1.B_35_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_132_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_132_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_128_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.A;1.B A;B 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q8XVV6 1.F;1.G;1.H B;A;B 3;4;4 1.B_35_33;1.B_16_14;1.B_51_49;1.B_13_11;1.B_65_63;1.B_50_48;1.B_64_62;1.A_132_130;1.A_128_126 1.A_66_64;1.A_104_102;1.A_125_123;1.A_128_126;1.A_129_127;1.A_132_130;1.B_8_6;1.B_10_8;1.B_11_9;1.B_12_10;1.B_13_11;1.B_14_12;1.B_16_14;1.B_35_33;1.B_36_34;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_64_62;1.B_65_63;1.B_66_64;1.B_100_98;1.B_104_102;1.B_107_105 15.0 2.74 18.0 1.76 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.89'] ['19.80'] ['0.04'] ['4.51'] ['136.01'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.89', '7.97'] ['1.39', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '85', '3515', '34', '303'] ['113.38', '124.09', '113.84', '109.76', '120.45', '114.19', '112.74'] ['3.41', '2.27', '2.33', '2.06', '2.10', '1.12', '3.47'] ['0.06', '0.01', '0.95', '0.64', '0.01', '2.36', '0.08'] ['2.50', '-2.78', '-2.17', '-2.07', '-2.50', '-4.86', '2.09'] ['121.91', '117.78', '108.79', '105.50', '115.20', '108.73', '119.99'] Pass GSH -669793 38 2JL4__C__GSH 0.962 0.127 26.76 1.0 20.0 1.0 A 1213.0 C 2.0 . True 0.076;0.189;0.09;0.12;0.153;0.107;0.1;0.182;0.157;0.101;0.092;0.067;0.123;0.098;0.105;0.105;0.102;0.103;0.097;0.105;0.097;0.091;0.098;0.111;0.124;0.181;0.236;0.201;0.137;0.137;0.177;0.207;0.191;0.179;0.171;0.167;0.099;0.118;0.109;0.099;0.144;0.13;0.074;0.158;0.152;0.211;0.159;0.219;0.214;0.166;0.15;0.168;0.107 -1.138;0.379;-0.74;-0.144;0.334;-0.46;-0.612;0.279;0.204;-0.729;-0.993;-1.0;-0.623;-0.645;-0.753;-0.591;-0.628;-0.783;-0.87;-0.753;-0.805;-0.675;-0.578;-0.643;-0.397;0.344;1.673;1.199;0.116;-0.155;0.591;1.262;1.543;0.685;0.688;0.405;-0.674;-0.381;-0.77;-0.914;-0.024;-0.293;-1.271;0.488;0.383;1.432;0.256;1.489;1.375;1.011;0.063;0.424;-0.452 0.98;0.901;0.985;0.965;0.955;0.965;0.974;0.962;0.966;0.966;0.964;0.989;0.962;0.973;0.937;0.951;0.951;0.957;0.966;0.953;0.963;0.975;0.94;0.951;0.919;0.962;0.964;0.944;0.953;0.953;0.918;0.985;0.97;0.947;0.948;0.963;0.98;0.976;0.968;0.971;0.97;0.978;0.976;0.963;0.942;0.973;0.967;0.974;0.973;0.975;0.979;0.963;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.1;27.33;28.04;29.27;27.46;27.82;27.81;28.8;29.28;32.22;28.68;30.76;31.23;30.87;33.2;31.71;40.4;49.87;55.74;60.24;59.42;61.49;29.81;29.16;28.37;27.93;29.54;30.86;27.71;26.13;27.37;26.82;24.37;25.5;27.07;28.19;25.58;23.99;24.66;25.96;26.64;28.23;28.21;24.32;22.28;27.2;26.75;25.47;26.06;25.83;26.23;24.84;29.64;26.17;27.54;25.36;25.45;25.83;24.33;24.85;25.26;24.21;21.42;23.98;19.04;23.3;25.16;25.9;25.95;27.29;26.2;28.01;25.02;24.56;27.28;25.64;27.28;26.91;25.45;26.13;21.08;25.33;27.46;28.2;29.11;27.01;25.55;20.89;16.06;29.06;29.07;28.47;29.42;25.67;27.58;26.26;24.31;27.26;31.36;30.67;37.53;37.82;28.2;27.79;27.67;26.42;29.26;27.37;27.85;27.22;25.66;26.1;28.19;30.32;32.07;32.33;29.75;30.18;28.28;23.51;35.96;33.53;33.12;30.52;33.6;32.08;28.51;28.27;31.98;30.2;31.72;34.12;33.21;33.86;33.89;31.9;28.42;29.92;24.72;30.25;29.41;30.05;31.0;29.44;25.84;27.35;27.53;25.71;27.68;27.79;26.21;23.64;26.91;28.37;28.8;34.76;27.29;26.4;25.11;25.54;24.17;24.17;26.78;21.42;21.7;24.94;25.32;26.04;27.31;26.0;26.84;24.07;25.71;24.98;25.92;24.72;25.5;24.31;24.96;27.63;27.23;28.22;29.32;26.35;33.51;31.04;30.87;31.36;29.48;29.5;29.01;27.59;29.35;28.62;29.02;26.21;28.81;27.3;23.7;25.19;28.38;27.76;29.22;29.99;26.57;25.35;22.55;21.26;22.56;28.72;26.82;26.14;26.19;24.2;27.15;27.78;27.27;27.33;27.93;26.79;29.57;29.69;25.47;24.69;25.42;26.09;22.79;24.64;24.71;25.26;25.23;24.87;24.2;21.22;22.67;26.62;26.1;26.61;28.24;26.33;28.25;24.1;26.56;23.51;24.11;24.91;25.72;25.05;26.03;24.4;24.19;26.27;32.45;25.84;25.3;25.57;26.42;26.63;27.35;28.97;26.03;31.42;29.64;24.89;25.48;25.56;24.81;24.81;25.38;23.93;24.24;25.24;25.32;24.54;24.5;23.01;25.18;20.58;25.19;26.61;25.78;25.14;26.87;27.4;27.9;25.75;25.62;25.79;25.02;24.57;26.58;29.64;32.91;21.97;24.17;25.5;26.13;26.04;25.36;25.01;27.81;33.11;33.64;34.26;33.09;25.69;24.58;24.06;25.38;24.48;26.75;23.35;21.89;22.18;20.42;14.76;23.04;21.9;21.82;20.6;22.08;21.31;23.19;17.64;22.16;23.68;23.31;22.72;22.88;22.51;22.3;22.15;23.33;24.21;24.08;22.94;25.5;29.72;35.27;36.76;35.08;26.87;24.91;24.2;22.69;23.79;24.17;21.42;20.34;21.82;22.49;23.5;26.07;24.74;25.03;26.49;27.59;23.9;23.94;24.92;24.72;26.02;25.09;24.5;24.75;25.4;25.23;25.09;25.4;24.18;20.48;24.05;23.42;24.55;26.78;25.18;17.99;22.2;24.74;25.5;25.67;26.88;25.5;23.55;23.0;23.84;23.37;28.09;21.83;21.63;21.71;21.1;21.4;23.22;27.99;28.74;23.45;22.06;23.51;23.69;23.57;22.49;16.51;19.97;25.24;25.41;25.21;26.29;23.46;24.89;24.84;24.26;26.89;24.07;22.05;18.5;21.81;22.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;7;5;8;7;11;12;9;8;9;5;10;11;9;12;9;10;10;9;8;8;6;9;9;10;7;8;6;9;9;5;7;11;8;9;9;9;12;12;9;9;10;13;6;6;9;8;5;7;9;9;15 11;11;6;4;7;6;10;11;8;7;8;4;9;10;8;11;8;9;9;8;7;7;5;8;8;9;6;7;5;8;8;4;6;10;7;8;8;8;11;11;8;8;9;12;5;5;8;7;4;6;8;8;14 11;11;6;4;7;6;10;11;8;7;8;4;9;10;8;11;8;9;9;8;7;7;5;8;8;9;6;7;5;8;8;4;6;10;7;8;8;8;11;11;8;8;9;12;5;5;8;7;4;6;8;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2JL4_A:PHE.7-.;2JL4_A:ARG.9-.;2JL4_A:SER.10-.;2JL4_A:GLY.11-.;2JL4_A:THR.12-.;2JL4_A:SER.13-.;2JL4_A:HIS.14-.;2JL4_A:ARG.15-.;2JL4_A:LEU.16-.;2JL4_A:VAL.32-.;2JL4_A:LEU.34-.;2JL4_A:GLY.35-.;2JL4_A:GLU.37-.;2JL4_A:HIS.39-.;2JL4_A:LEU.40-.;2JL4_A:PHE.44-.;2JL4_A:ASN.48-.;2JL4_A:GLN.50-.;2JL4_A:GLN.51-.;2JL4_A:LEU.52-.;2JL4_A:VAL.53-.;2JL4_A:PRO.54-.;2JL4_A:ALA.55-.;2JL4_A:LEU.63-.;2JL4_A:ILE.64-.;2JL4_A:GLN.65-.;2JL4_A:SER.66-.;2JL4_A:PRO.67-.;2JL4_A:ALA.68-.;2JL4_A:ILE.69-.;2JL4_A:ILE.70-.;2JL4_A:GLY.101-.;2JL4_A:CYS.102-.;2JL4_A:HIS.105-.;2JL4_A:PRO.106-.;2JL4_A:ILE.107-.;2JL4_A:ASN.108-.;2JL4_A:ASN.109-.;2JL4_A:ARG.110-.;2JL4_A:ARG.111-.;2JL4_A:ILE.112-.;2JL4_A:LEU.113-.;2JL4_A:GLU.114-.;2JL4_A:TYR.167-.;2JL4_B:ALA.95-.;2JL4_B:ALA.98-.;2JL4_B:ILE.99-.;2JL4_B:VAL.100-.;2JL4_B:GLY.101-.;2JL4_B:CYS.102-.;2JL4_B:ASP.103-.;2JL4_B:ILE.104-.;2JL4_B:TRP.134-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 30.38;28.86;27.65;26.25;22.95;27.24;26.63;27.8;26.07;23.86;26.36;25.44;27.65;27.72;32.8;23.54;23.26;24.68;28.11;28.01 30.3799991607666;28.85999870300293;27.649999618530273;26.25;22.94999885559082;27.240001678466797;26.630001068115234;27.799999237060547;26.06999969482422;23.85999870300293;26.35999870300293;25.440000534057617;27.649999618530273;27.720001220703125;32.79999923706055;23.540000915527344;23.260000228881836;24.68000030517578;28.110000610351562;28.010000228881836 25.5;25.645000457763672;25.979999542236328;25.989999771118164;26.165000915527344;25.550000190734863;25.780000686645508;25.665000915527344;25.550000190734863;26.05500030517578;26.085000038146973;26.05500030517578;26.11500072479248;26.630001068115234;26.304999351501465;26.040000915527344;26.5;26.21000099182129;25.549999237060547;26.399999618530273 False 20.0 20.0 0.0 0.3905708789825439 0.8100049495697021 2.3 0.267 0.211 3.55 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 2.83 3831.0 1.2770403208281094 32.33405273312017 30.5 2.3 2.3 ? 2JL4 True 0.056 False False 2JL4_GSH_C 2jl4 2008-09-04 dimeric X-RAY DIFFRACTION ISOMERASE 7.5 2.3 2jl4__1__1.A_1.B__1.C 2jl4 1 artifact 29 15 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.C A 2 2jl4__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 9.641249999999998;4.835050000000001;41.72235 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 29 15 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_109_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_109_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_12_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_12_type:hydrophobic_contacts;1.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrophobic_contacts;1.A_110_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.E A 3 1.A_111_109;1.A_109_107;1.A_52_50;1.A_110_108;1.A_66_64;1.A_12_10;1.A_15_13;1.A_39_37;1.A_53_51;1.A_65_63;1.B_103_101 1.A_9_7;1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_15_13;1.A_34_32;1.A_39_37;1.A_40_38;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_101_99;1.A_105_103;1.A_106_104;1.A_109_107;1.A_110_108;1.A_111_109;1.A_112_110;1.B_98_96;1.B_99_97;1.B_102_100;1.B_103_101 15.0 0.67 18.0 0.85 23.0 ['O12,C1,CA1,N1'] ['677'] ['47.35'] ['32.46'] ['0.48'] ['3.40'] ['133.67'] Fail GSH -669794 39 2JL4__D__GSH 0.968 0.124 25.52 1.0 20.0 1.0 B 1213.0 D 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.75;25.1;25.7;27.99;24.45;23.63;23.33;22.34;23.45;21.74;22.61;23.06;24.6;25.5;23.83;23.24;22.34;22.42;24.53;23.32;23.36;23.45;23.69;21.35;22.15;23.51;24.11;24.91;25.72;25.05;26.03;24.4;24.19;26.27;32.45;24.12;23.69;24.47;23.5;21.46;20.88;24.01;25.22;25.52;25.06;25.45;26.1;26.86;25.11;23.81;22.14;22.59;23.13;23.68;24.72;22.9;23.82;22.55;24.79;23.29;24.17;21.92;20.76;22.15;21.07;25.99;26.01;26.09;25.57;24.95;24.49;18.8;26.48;20.18;26.81;21.21;30.74;33.55;32.32;34.93;34.8;42.44;52.31;58.08;61.3;61.23;61.18;30.37;29.24;27.82;29.31;29.57;27.96;25.39;23.56;24.14;23.65;23.37;23.36;23.17;23.17;23.72;24.97;22.07;23.25;24.23;24.36;23.86;22.07;22.91;25.03;26.21;25.25;26.46;26.41;25.43;23.77;27.79;24.57;25.98;25.39;25.35;26.04;24.48;25.17;24.34;24.12;23.5;23.9;17.77;22.3;25.79;26.48;27.41;28.59;26.27;25.25;23.15;25.74;27.15;26.43;27.38;27.71;26.87;28.43;25.25;23.61;25.0;26.08;27.7;22.41;22.95;19.72;17.11;28.46;27.87;28.63;28.7;27.18;28.76;27.7;25.06;28.03;32.47;31.4;35.76;39.33;29.58;27.78;28.08;28.39;27.93;24.68;26.17;22.89;21.75;22.89;27.85;29.93;30.84;29.47;28.72;26.38;23.88;25.63;37.74;35.43;34.1;31.15;34.82;33.65;29.47;29.56;33.48;31.54;33.14;34.17;32.58;32.86;32.7;31.16;28.73;32.61;22.82;29.95;28.69;29.37;29.2;27.86;28.63;28.66;27.49;22.61;27.32;27.61;27.69;25.43;28.39;29.73;32.17;33.91;33.86;27.66;25.91;25.81;25.09;26.0;23.78;12.03;18.35;24.24;23.78;23.85;23.31;24.02;25.3;20.12;24.56;24.28;27.02;26.62;25.15;23.46;25.21;28.43;28.13;28.62;29.61;27.71;34.28;32.1;32.64;33.47;30.63;30.3;25.14;23.31;29.9;28.0;26.82;25.57;27.98;28.6;25.27;26.03;25.42;24.27;23.56;23.29;22.74;22.93;24.34;23.98;26.08;24.18;24.49;24.14;22.68;23.07;24.06;26.58;27.24;27.78;26.93;28.56;28.37;27.36;25.83;24.32;23.56;23.28;24.34;23.55;22.29;23.56;24.24;21.73;20.09;19.19;18.55;24.21;26.08;28.1;27.65;25.92;27.69;27.67;25.0;24.74;25.5;25.67;26.88;25.5;23.55;23.0;23.84;23.37;28.09;23.04;22.68;22.96;23.96;23.06;26.74;32.96;26.03;34.01;33.19;23.35;23.68;24.95;23.85;21.63;23.17;22.91;23.25;23.03;22.84;19.34;24.06;23.18;22.49;17.58;24.95;27.99;27.87;28.49;27.16;29.64;28.16;20.77;27.87;28.14;27.14;27.27;28.67;30.32;30.89;22.94;26.47;26.01;25.67;25.94;23.98;25.13;29.19;31.41;33.06;34.03;33.59;24.15;23.8;23.11;24.02;23.28;24.68;23.57;21.32;21.76;22.48;23.06;22.19;21.1;22.16;21.77;21.3;20.5;20.72;16.74;21.87;22.54;23.46;23.63;21.29;19.78;20.31;17.69;23.63;24.7;24.37;22.6;24.36;30.43;34.13;36.42;35.18;28.94;26.98;27.29;26.32;24.5;26.6;22.75;22.52;23.18;22.09;24.04;22.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;6;9;8;5;7;9;9;15;12;12;7;5;8;7;11;12;9;8;9;5;10;11;9;12;9;10;10;9;8;8;6;9;9;10;7;8;6;9;9;5;7;11;8;9;9;9;12;12;9;9;10;13 5;5;8;7;4;6;8;8;14;11;11;6;4;7;6;10;11;8;7;8;4;9;10;8;11;8;9;9;8;7;7;5;8;8;9;6;7;5;8;8;4;6;10;7;8;8;8;11;11;8;8;9;12 5;5;8;7;4;6;8;8;14;11;11;6;4;7;6;10;11;8;7;8;4;9;10;8;11;8;9;9;8;7;7;5;8;8;9;6;7;5;8;8;4;6;10;7;8;8;8;11;11;8;8;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2JL4_A:ALA.95-.;2JL4_A:ALA.98-.;2JL4_A:ILE.99-.;2JL4_A:VAL.100-.;2JL4_A:GLY.101-.;2JL4_A:CYS.102-.;2JL4_A:ASP.103-.;2JL4_A:ILE.104-.;2JL4_A:TRP.134-.;2JL4_B:PHE.7-.;2JL4_B:ARG.9-.;2JL4_B:SER.10-.;2JL4_B:GLY.11-.;2JL4_B:THR.12-.;2JL4_B:SER.13-.;2JL4_B:HIS.14-.;2JL4_B:ARG.15-.;2JL4_B:LEU.16-.;2JL4_B:VAL.32-.;2JL4_B:LEU.34-.;2JL4_B:GLY.35-.;2JL4_B:GLU.37-.;2JL4_B:HIS.39-.;2JL4_B:LEU.40-.;2JL4_B:PHE.44-.;2JL4_B:ASN.48-.;2JL4_B:GLN.50-.;2JL4_B:GLN.51-.;2JL4_B:LEU.52-.;2JL4_B:VAL.53-.;2JL4_B:PRO.54-.;2JL4_B:ALA.55-.;2JL4_B:LEU.63-.;2JL4_B:ILE.64-.;2JL4_B:GLN.65-.;2JL4_B:SER.66-.;2JL4_B:PRO.67-.;2JL4_B:ALA.68-.;2JL4_B:ILE.69-.;2JL4_B:ILE.70-.;2JL4_B:GLY.101-.;2JL4_B:CYS.102-.;2JL4_B:HIS.105-.;2JL4_B:PRO.106-.;2JL4_B:ILE.107-.;2JL4_B:ASN.108-.;2JL4_B:ASN.109-.;2JL4_B:ARG.110-.;2JL4_B:ARG.111-.;2JL4_B:ILE.112-.;2JL4_B:LEU.113-.;2JL4_B:GLU.114-.;2JL4_B:TYR.167-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 23.63;25.49;26.73;26.4;31.08;20.69;23.12;24.88;26.02;22.56;26.41;24.62;27.77;27.43;33.48;23.3;22.02;24.24;25.03;25.55 23.630001068115234;25.489999771118164;26.73000144958496;26.399999618530273;31.079999923706055;20.690000534057617;23.1200008392334;24.8799991607666;26.020000457763672;22.559999465942383;26.40999984741211;24.6200008392334;27.770000457763672;27.43000030517578;33.480003356933594;23.299999237060547;22.020000457763672;24.240001678466797;25.030000686645508;25.549999237060547 24.18000030517578;24.399999618530273;24.255001068115234;24.255001068115234;24.489999771118164;24.145000457763672;24.270000457763672;24.240001678466797;24.240001678466797;24.59000015258789;24.68000030517578;25.110000610351562;25.140000343322754;25.09000015258789;24.969999313354492;25.130001068115234;25.670000076293945;25.670000076293945;24.9399995803833;26.015000343322754 False 20.0 20.0 0.0 0.3975434303283691 0.8100049495697021 2.3 0.267 0.211 3.55 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 2.83 3831.0 1.2770403208281094 32.33405273312017 30.5 2.3 2.3 ? 2JL4 True 0.056 False False 2JL4_GSH_D 2jl4 2008-09-04 dimeric X-RAY DIFFRACTION ISOMERASE 7.5 2.3 2jl4__1__1.A_1.B__1.D 2jl4 1 artifact 30 13 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.D B 2 2jl4__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -9.6831;4.81865;46.47415 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 30 13 1.A_103_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_109_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_109_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_12_type:hydrophobic_contacts;1.B_52_type:hydrophobic_contacts;1.B_39_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.A;1.B A;B 1;1 213;213 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O86043 1.E;1.F A;B 3;3 1.B_65_63;1.B_53_51;1.B_109_107;1.B_15_13;1.B_52_50;1.B_39_37;1.B_111_109;1.B_66_64;1.B_12_10;1.A_103_101 1.A_98_96;1.A_99_97;1.A_102_100;1.A_103_101;1.B_9_7;1.B_10_8;1.B_11_9;1.B_12_10;1.B_13_11;1.B_15_13;1.B_34_32;1.B_39_37;1.B_40_38;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_69_67;1.B_101_99;1.B_105_103;1.B_106_104;1.B_109_107;1.B_110_108;1.B_111_109;1.B_112_110 15.0 0.61 18.0 0.87 23.0 ['O12,C1,CA1,N1'] ['677'] ['46.92'] ['32.93'] ['0.00'] ['3.55'] ['134.35'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.13'] ['2.08'] ['120.46'] Fail GSH -683255 21 6ZB6__CA__GSH 0.965 0.089 31.88 1.0 20.0 1.0 D 301.0 CA 5.0 . True 0.067;0.075;0.098;0.087;0.075;0.085;0.087;0.084;0.079;0.14;0.134;0.086;0.077;0.079;0.072;0.092;0.072;0.08;0.097;0.073;0.063;0.074;0.079;0.073;0.099;0.075;0.093;0.178;0.159;0.075;0.084 -0.884;-0.567;-0.212;-0.396;-0.597;-0.492;-0.471;-0.737;-0.649;0.81;0.501;-0.416;-1.006;-0.539;-0.707;-0.304;-0.537;-0.753;-0.342;-0.605;-0.794;-0.722;-0.88;-0.647;-0.505;-0.55;-0.434;1.722;1.251;-0.64;nan 0.969;0.957;0.954;0.965;0.969;0.976;0.952;0.975;0.967;0.923;0.925;0.96;0.953;0.96;0.979;0.953;0.968;0.935;0.967;0.969;0.985;0.947;0.978;0.979;0.973;0.983;0.977;0.905;0.901;0.966;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.78462;26.62882;28.26877;30.38372;32.31065;34.20389;30.37009;35.03309;33.79481;34.12307;32.25186;33.26491;36.25206;29.59343;27.91099;31.08959;36.9372;36.35973;33.63835;37.65021;36.22257;37.03912;42.11678;52.67572;65.19616;65.23882;27.94926;27.63612;29.96801;34.84222;31.95141;41.29137;29.92669;28.10786;27.16315;24.13762;29.75544;31.3286;29.632;23.28816;21.944;24.28506;22.53687;23.1768;23.801;24.29181;21.74621;20.99931;20.76214;23.62207;21.31109;27.15207;22.60226;25.85974;24.26372;20.68092;23.39772;22.46892;19.31126;21.11065;16.58913;20.37422;23.66184;22.64781;20.84884;22.1434;25.31374;26.06304;21.34075;24.13358;22.96099;24.77468;40.18785;50.44291;55.36033;48.03075;48.06573;49.70446;49.77674;55.52087;55.31624;56.67208;54.56418;40.66937;52.80645;46.84853;34.1458;57.65327;53.74528;55.9908;52.52558;32.67587;33.28388;35.03943;31.87954;30.91784;41.52085;44.14467;43.33468;46.02237;44.62484;37.50771;37.85654;41.62382;36.13973;37.04573;33.44224;36.01867;37.21048;35.1804;30.57318;31.40986;33.07817;27.84626;29.99554;31.90472;32.74659;32.68433;31.71282;31.23429;29.01653;24.91091;28.30188;25.54952;20.6165;25.26997;31.78795;29.01969;22.95599;25.54122;27.72895;31.87874;29.30234;25.32575;27.27492;26.5174;22.30491;22.17089;21.14926;28.90142;29.68593;30.84087;31.14374;27.83168;25.29183;25.89593;26.34737;24.6065;29.06293;33.74915;33.6858;36.0632;27.71301;22.30585;28.25189;29.20816;27.77482;34.70153;27.66279;37.81555;23.50845;24.80533;28.05862;27.46469;24.85301;25.01561;18.69506;24.04121;26.21759;21.37528;25.62559;24.73205;21.36423;21.25669;23.71471;21.69661;24.94024;24.13118;22.78604;26.25788;24.91476;21.84848;19.76609;19.39353;18.79678;17.61356;21.21114;18.19311;23.24561;25.77761;24.56499;25.36599;18.62074;22.26878;20.05079;21.48554;22.27704;22.43227;21.48051;21.57161;27.65407;20.45427;23.57678;23.44873;18.70303;20.50432;22.27439;20.34287;19.39743;20.91163;16.14136;19.83422;20.78595;13.6134;20.52066;19.53181;20.66628;23.42684;22.2132;18.82751;19.17675;20.55622;30.7335;34.30085;36.33079;41.76276;41.46359;48.70094;48.46709;45.83759;48.48473;53.35572;51.29955;49.89725;42.63124;44.16503;45.2289;47.76309;51.94004;66.5604;70.89397;69.25422;68.43361;70.97876;70.70809;24.35954;27.90309;25.40444;27.82895;21.58763;22.64645;24.07912;28.13608;19.04026;30.70965;27.13139;25.69311;17.9356;22.52271;20.45669;27.15278;23.65768;25.53672 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;9;7;8;9;8;12;8;12;9;11;10;11;9;12;5;10;9;8;6;12;10;7;12;6;9;13;12;13;6 11;7;8;6;7;8;7;11;7;11;8;10;9;10;8;11;4;9;8;7;5;11;9;6;11;5;8;12;11;12;6 11;7;8;6;7;8;7;11;7;11;8;10;9;10;8;11;4;9;8;7;5;11;9;6;11;5;8;12;11;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZB6_F:PHE.7-.;6ZB6_F:PRO.9-.;6ZB6_F:MET.11-.;6ZB6_F:SER.12-.;6ZB6_F:THR.13-.;6ZB6_F:ASN.14-.;6ZB6_F:VAL.15-.;6ZB6_F:ARG.17-.;6ZB6_F:VAL.18-.;6ZB6_F:PHE.36-.;6ZB6_F:MET.39-.;6ZB6_F:HIS.41-.;6ZB6_F:LYS.42-.;6ZB6_F:HIS.46-.;6ZB6_F:ASN.50-.;6ZB6_F:PHE.52-.;6ZB6_F:GLY.53-.;6ZB6_F:GLN.54-.;6ZB6_F:ILE.55-.;6ZB6_F:PRO.56-.;6ZB6_F:ALA.57-.;6ZB6_F:PHE.66-.;6ZB6_F:GLU.67-.;6ZB6_F:SER.68-.;6ZB6_F:ARG.69-.;6ZB6_F:ALA.70-.;6ZB6_F:ILE.71-.;6ZB6_F:TYR.118-.;6ZB6_F:PHE.122-.;6ZB6_F:TYR.175-.;6ZB6_DA:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False CA . 5.0 20.0 20.0 0.0 False 21.12082;20.94657;25.21855;24.17792;22.65948;22.26983;24.38292;30.71143;26.86925;31.79318;32.89947;30.55016;26.07956;39.8494;50.69135;36.94082;31.34404;43.31451;52.28331;43.57617 21.120819091796875;20.946571350097656;25.218549728393555;24.177919387817383;22.659481048583984;22.26983070373535;24.382919311523438;30.7114315032959;26.86924934387207;31.793180465698242;32.89946746826172;30.55015754699707;26.079559326171875;39.84939956665039;50.691349029541016;36.94082260131836;31.344039916992188;43.314510345458984;52.2833137512207;43.576168060302734 23.66183853149414;24.285058975219727;23.66183853149414;23.921104431152344;23.50844955444336;25.015609741210938;25.62062931060791;27.000319480895996;27.774818420410156;27.649455070495605;29.062931060791016;31.030790328979492;31.143741607666016;29.208158493041992;27.949260711669922;33.71747589111328;34.22533988952637;33.6858024597168;34.70153045654297;31.879539489746094 False 20.0 20.0 0.0 0.3499715328216553 6.306606769561768 1.9 0.2 0.16 3.51 0.39 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.28 2.37 11820.0 1.141682587397214 35.8868153288078 30.558443069458008 1.9 1.9 1.4 6ZB6 True 0.04 False True 6ZB6_GSH_CA 6zb6 2020-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.9 6zb6__6__1.F__1.CA_1.DA 6zb6 6 artifact 27 17 1.F D 1 227 Pfam__PF02798,Pfam__PF00043,UniProt__M5BPX4 1.F D 1 227 Pfam__PF02798,Pfam__PF00043,UniProt__M5BPX4 1.CA;1.DA D;D 5;3 6zb6__6__1.CA 1 CA GSH SMALLMOLECULE cofactor 11 17.154150000000005;-36.30185;94.6811 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 10 1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_14_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F D 1 227 Pfam__PF02798,Pfam__PF00043,UniProt__M5BPX4 1.F D 1 227 Pfam__PF02798,Pfam__PF00043,UniProt__M5BPX4 1.DA;1.KA D;D 3;6 1.F_55_54;1.F_68_67;1.F_67_66;1.F_54_53;1.F_14_13;1.F_42_41 1.F_12_11;1.F_13_12;1.F_14_13;1.F_17_16;1.F_41_40;1.F_42_41;1.F_50_49;1.F_52_51;1.F_53_52;1.F_54_53;1.F_55_54;1.F_56_55;1.F_66_65;1.F_67_66;1.F_68_67;1.F_69_68;1.F_118_117;1.F_175_174 15.0 2.35 12.0 1.7 15.0 ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.32', '5.11', '-2.08', '5.27'] ['1.18', '1.44', '1.19', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA3,N3,C2'] ['29', '471', '1899', '302'] ['113.84', '115.83', '122.95', '122.34'] ['2.33', '1.73', '1.69', '1.44'] ['3.62', '0.05', '0.15', '0.07'] ['-3.31', '2.49', '-2.49', '-2.27'] ['106.12', '120.14', '118.75', '119.07'] Pass GSH -687210 221 2HT9__D__GSH 0.966 0.085 33.57 1.0 20.0 1.0 A 200.0 D 3.0 . True 0.14;0.088;0.12;0.119;0.118;0.165;0.163;0.106;0.171;0.118;0.082;0.115;0.151;0.111;0.189;0.108;0.173;0.153;0.135;0.147;0.171;0.168;0.116;0.111;0.095;0.077;0.066;0.081;0.074;0.098;0.101;0.176;0.093;0.096 -0.089;-0.378;0.696;0.177;0.346;1.827;1.242;-0.349;0.419;-0.211;-0.46;0.151;0.856;-0.319;1.758;0.067;1.266;0.909;0.672;0.448;1.282;0.563;-0.438;0.108;-0.253;-0.384;-0.772;-0.502;-0.46;-0.147;-0.152;0.911;nan;nan 0.955;0.93;0.982;0.957;0.935;0.986;0.981;0.95;0.907;0.917;0.973;0.986;0.982;0.96;0.982;0.974;0.959;0.972;0.978;0.975;0.972;0.967;0.961;0.955;0.959;0.974;0.972;0.964;0.978;0.973;0.962;0.928;0.996;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.22;22.41;26.37;25.67;24.4;24.84;32.89;41.42;49.31;26.16;34.76;32.35;29.56;36.56;34.16;29.57;28.03;29.05;26.29;25.85;25.67;25.95;24.71;25.74;24.02;29.84;30.31;22.72;25.67;26.52;25.14;25.27;27.56;29.1;24.58;32.55;28.26;27.14;33.39;26.58;25.47;21.19;24.31;25.59;26.39;27.72;28.95;30.58;26.55;25.84;25.5;29.73;31.67;30.28;31.91;43.98;54.2;40.94;42.79;37.18;37.65;36.8;35.02;35.33;48.85;69.45;75.54;71.14;34.9;38.04;40.42;38.01;36.03;42.55;46.98;53.73;59.37;51.11;51.09;34.24;31.59;30.17;31.15;30.85;27.4;30.41;28.29;26.65;25.72;26.47;25.0;25.11;23.09;25.33;25.51;27.37;26.56;27.4;29.73;27.16;27.34;26.34;28.37;23.88;30.7;32.51;36.49;31.31;34.91;26.61;32.83;26.81;22.37;23.81;28.17;23.92;27.75;26.14;29.45;27.75;30.51;33.18;33.15;30.03;24.3;29.88;31.67;35.99;32.96;30.54;31.89;27.61;31.54;27.42;26.57;26.77;26.78;26.82;25.23;25.27;27.33;29.54;29.3;25.11;26.3;25.81;24.61;31.64;38.94;47.18;68.3;23.45;28.72;24.62;28.69;30.07;30.81;33.11;23.15;24.79;23.62;26.03;28.24;45.74;71.01;77.85;70.35;72.7;76.06;26.94;28.8;26.05;27.3;31.15;29.08;32.71;35.59;35.75;31.38;29.64;31.93;38.6;35.71;29.72;33.95;28.31;34.98;33.83;31.19;37.78;39.74;21.99;27.17;27.35;26.3;25.31;26.76;26.03;24.88;27.33;26.18;25.35;26.56;22.36;28.05;27.29;25.52;29.64;26.93;24.4;23.12;24.31;27.28;30.13;34.5;25.15;27.98;27.03;29.17;29.79;27.06;24.28;27.34;27.6;27.31;28.71;28.12;31.51;28.23;32.33;29.3;27.16;31.54;41.35;54.11;71.97;39.13;36.8;40.64;34.28;36.99;40.43;30.16;36.38;25.27;25.35;24.62;28.4;34.52;34.89;25.89;30.03;30.36;29.47;24.38;32.39;24.34;23.01;18.79;26.89;27.01;24.64;26.16;29.97;38.24;56.77;53.07;65.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;7;7;13;7;6;10;10;12;8;8;8;12;9;12;5;5;6;9;8;12;10;8;7;7;7;13;7;8;9;9;4;20 9;6;6;6;12;6;5;9;9;11;7;7;7;11;8;11;4;4;5;8;7;11;9;7;6;6;6;12;6;7;8;8;4;20 9;6;6;6;12;6;5;9;9;11;7;7;7;11;8;11;4;4;5;8;7;11;9;7;6;6;6;12;6;7;8;8;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HT9_A:LYS.56-.;2HT9_A:SER.58-.;2HT9_A:CYS.59-.;2HT9_A:SER.60-.;2HT9_A:TYR.61-.;2HT9_A:CYS.62-.;2HT9_A:ALA.65-.;2HT9_A:GLN.91-.;2HT9_A:GLU.100-.;2HT9_A:ARG.101-.;2HT9_A:THR.102-.;2HT9_A:VAL.103-.;2HT9_A:PRO.104-.;2HT9_A:ARG.105-.;2HT9_A:ILE.106-.;2HT9_A:PHE.112-.;2HT9_A:GLY.114-.;2HT9_A:GLY.115-.;2HT9_A:ALA.116-.;2HT9_A:ASP.118-.;2HT9_A:THR.119-.;2HT9_A:ARG.121-.;2HT9_B:LYS.56-.;2HT9_B:THR.57-.;2HT9_B:SER.58-.;2HT9_B:CYS.59-.;2HT9_B:SER.60-.;2HT9_B:TYR.61-.;2HT9_B:CYS.62-.;2HT9_B:THR.63-.;2HT9_B:MET.64-.;2HT9_B:ASP.82-.;2HT9_E:FES..-.;2HT9_F:GSH..-. 0.0 0.0 2.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 28.58;29.89;27.88;30.42;30.96;28.21;22.61;28.12;27.79;27.91;27.62;30.41;28.42;25.23;26.77;35.41;31.41;61.23;62.27;60.28 28.579999923706055;29.889999389648438;27.8799991607666;30.420000076293945;30.959999084472656;28.21000099182129;22.610000610351562;28.1200008392334;27.790000915527344;27.90999984741211;27.6200008392334;30.40999984741211;28.420000076293945;25.23000144958496;26.770000457763672;35.40999984741211;31.40999984741211;61.22999954223633;62.27000045776367;60.28000259399414 27.790000915527344;27.90999984741211;27.610000610351562;27.610000610351562;27.514999389648438;27.835000038146973;27.894999504089355;28.27500057220459;28.309999465942383;27.835000038146973;28.1200008392334;28.290000915527344;29.8100004196167;27.70500087738037;27.399999618530273;29.720001220703125;31.170000076293945;33.82999801635742;34.980003356933594;31.3799991607666 False 20.0 20.0 0.0 0.2047333717346191 0.5454099178314209 1.9 0.1783 0.1494 1.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.38 11.45 1952.0 0.9151624066392036 33.80614906743341 30.40499973297119 1.9 1.8 1.8 2HT9 True 0.0288999999999999 False True 2HT9_GSH_D 2ht9 2006-07-25 trimeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 1.9 2ht9__1__1.A_1.B__1.D_1.E_1.F 2ht9 1 artifact 49 29 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.D;1.E;1.F A;A;B 3;4;3 2ht9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -14.948699999999999;36.418699999999994;-10.49235 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 19 11 1.A_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_103_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_117_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_105_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_61_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_118_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.H;1.G;1.E B;A;A 5;5;4 1.A_118_84;1.A_116_82;1.A_61_27;1.A_103_69;1.A_105_71;1.A_117_83;1.B_58_22 1.A_56_22;1.A_59_25;1.A_61_27;1.A_91_57;1.A_101_67;1.A_102_68;1.A_103_69;1.A_104_70;1.A_105_71;1.A_114_80;1.A_115_81;1.A_116_82;1.A_117_83;1.A_118_84;1.B_57_21;1.B_58_22;1.B_59_23;1.B_60_24;1.B_61_25 14.0 0.95 18.0 1.49 23.0 ['CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '34', '655'] ['111.28', '114.19', '121.37'] ['1.43', '1.12', '2.48'] ['4.22', '0.75', '0.17'] ['-4.64', '-2.06', '2.58'] ['104.67', '111.88', '127.76'] Pass GSH -687212 223 2HT9__F__GSH 0.967 0.096 32.82 1.0 20.0 1.0 B 1200.0 F 3.0 . True 0.142;0.088;0.12;0.119;0.118;0.165;0.161;0.07;0.116;0.095;0.077;0.066;0.081;0.074;0.063;0.112;0.169;0.115;0.176;0.122;0.077;0.072;0.103;0.075;0.131;0.15;0.088;0.078;0.178;0.144;0.113;0.085;0.093 0.714;-0.378;0.696;0.177;0.346;1.827;1.086;-0.701;-0.438;-0.253;-0.384;-0.772;-0.502;-0.46;-0.794;-0.004;0.629;-0.371;0.687;0.323;-0.693;-0.624;-0.443;-0.845;0.601;0.855;-0.252;-0.489;0.943;0.753;0.058;nan;nan 0.966;0.93;0.982;0.957;0.935;0.986;0.981;0.955;0.961;0.959;0.974;0.972;0.964;0.978;0.989;0.96;0.931;0.926;0.906;0.964;0.956;0.98;0.968;0.971;0.956;0.975;0.981;0.984;0.923;0.961;0.951;0.966;0.996 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.52;23.47;27.18;25.96;27.39;27.62;28.42;26.16;34.76;32.35;29.56;36.56;34.16;29.57;28.03;29.05;26.29;25.85;25.67;25.95;24.71;25.74;24.02;29.84;30.31;22.72;25.67;26.52;25.14;25.27;27.56;29.1;24.58;32.55;28.26;27.14;33.39;26.58;25.47;21.19;24.31;25.59;26.39;22.77;29.41;30.96;26.72;24.08;27.87;33.22;26.72;26.07;28.25;28.63;27.36;30.7;26.94;28.8;26.05;27.3;31.15;29.08;32.71;35.59;35.75;28.31;34.98;33.83;31.19;37.78;39.74;21.99;27.17;27.35;26.3;25.31;26.76;26.03;24.88;27.33;26.18;25.35;26.56;22.36;28.05;27.29;25.52;29.64;26.93;24.4;23.12;24.31;27.28;30.13;34.5;25.15;27.98;27.03;29.17;29.79;27.06;29.24;30.62;27.89;28.28;28.97;26.86;31.61;34.67;31.91;28.98;27.3;36.38;31.54;31.91;32.2;37.4;35.4;35.72;43.24;43.0;44.61;39.85;40.49;36.78;33.71;34.52;37.76;34.88;35.51;41.98;39.25;39.88;45.74;55.32;47.4;40.64;53.5;54.97;46.37;27.79;28.55;29.7;29.57;30.75;29.97;26.14;26.51;27.44;22.04;24.13;27.94;24.66;28.05;24.07;25.42;23.4;25.24;26.44;25.8;26.95;26.26;26.47;27.45;29.7;27.81;29.17;29.0;27.81;24.49;32.34;32.53;27.23;24.59;23.22;27.49;30.27;30.19;26.87;29.83;29.41;27.61;25.38;30.28;29.73;30.1;32.61;34.72;31.17;30.58;34.46;29.93;34.22;32.29;28.73;28.83;26.24;27.7;29.93;29.19;29.8;28.67;27.95;27.27;28.91;34.55;33.8;32.59;34.63;50.19;44.08;46.1;31.18;30.2;33.0;27.9;30.92;33.15;29.02;31.2;34.23;34.1;33.83;32.72;42.29;48.17;45.55;44.25;44.52;28.58;29.89;27.88;30.42;30.96;28.21;22.61;28.12;27.79;27.91;27.62;30.41;28.42;25.23;26.77;35.41;31.41;61.23;62.27;60.28;25.27;25.35;24.62;28.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;. 8;7;7;7;13;7;8;7;10;7;7;7;13;7;6;9;10;10;12;8;8;8;12;9;12;5;5;6;9;8;11;20;4 7;6;6;6;12;6;7;6;9;6;6;6;12;6;5;8;9;6;11;7;7;7;11;8;11;4;4;5;8;7;10;20;4 7;6;6;6;12;6;7;6;9;6;6;6;12;6;5;8;9;6;11;7;7;7;11;8;11;4;4;5;8;7;10;20;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HT9_A:THR.57-.;2HT9_A:SER.58-.;2HT9_A:CYS.59-.;2HT9_A:SER.60-.;2HT9_A:TYR.61-.;2HT9_A:CYS.62-.;2HT9_A:THR.63-.;2HT9_B:SER.55-.;2HT9_B:LYS.56-.;2HT9_B:SER.58-.;2HT9_B:CYS.59-.;2HT9_B:SER.60-.;2HT9_B:TYR.61-.;2HT9_B:CYS.62-.;2HT9_B:ALA.65-.;2HT9_B:LEU.81-.;2HT9_B:GLN.91-.;2HT9_B:GLU.100-.;2HT9_B:ARG.101-.;2HT9_B:THR.102-.;2HT9_B:VAL.103-.;2HT9_B:PRO.104-.;2HT9_B:ARG.105-.;2HT9_B:ILE.106-.;2HT9_B:PHE.112-.;2HT9_B:GLY.114-.;2HT9_B:GLY.115-.;2HT9_B:ALA.116-.;2HT9_B:ASP.118-.;2HT9_B:THR.119-.;2HT9_B:HIS.120-.;2HT9_D:GSH..-.;2HT9_E:FES..-. 0.0 0.0 1.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 34.52;34.89;25.89;30.03;30.36;29.47;24.38;32.39;24.34;23.01;18.79;26.89;27.01;24.64;26.16;29.97;38.24;56.77;53.07;65.63 34.52000045776367;34.88999938964844;25.889999389648438;30.030000686645508;30.35999870300293;29.469999313354492;24.3799991607666;32.38999938964844;24.34000015258789;23.010000228881836;18.790000915527344;26.889999389648438;27.010000228881836;24.64000129699707;26.15999984741211;29.969999313354492;38.2400016784668;56.77000045776367;53.06999969482422;65.62999725341797 29.190000534057617;28.549999237060547;28.609999656677246;28.869999885559082;28.229999542236328;27.800000190734863;27.985000610351562;27.440000534057617;27.940000534057617;27.36500072479248;27.829999923706055;29.274999618530273;29.5649995803833;27.285000801086426;27.010000228881836;29.049999237060547;29.835000038146973;30.359999656677246;29.079999923706055;32.38999938964844 False 20.0 20.0 0.0 0.1909408569335937 0.5454099178314209 1.9 0.1783 0.1494 1.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.38 11.45 1952.0 0.9151624066392036 33.80614906743341 30.40499973297119 1.9 1.8 1.8 2HT9 True 0.0288999999999999 False True 2HT9_GSH_F 2ht9 2006-07-25 trimeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 1.9 2ht9__1__1.A_1.B__1.D_1.E_1.F 2ht9 1 artifact 49 29 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.D;1.E;1.F A;A;B 3;4;3 2ht9__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -8.094199999999999;45.793699999999994;-4.330399999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 18 12 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_103_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_117_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_117_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_115_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_118_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_104_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_56_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.A;1.B A;B 1;1 146;146 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18-1,UniProt__Q9NS18-2,UniProt__Q9NS18 1.H;1.E B;A 5;4 1.B_115_79;1.B_118_82;1.B_117_81;1.B_56_20;1.B_104_68;1.B_103_67;1.B_91_55;1.B_116_80;1.A_58_24 1.A_58_24;1.A_59_25;1.A_60_26;1.A_61_27;1.B_56_20;1.B_59_23;1.B_61_25;1.B_91_55;1.B_101_65;1.B_102_66;1.B_103_67;1.B_104_68;1.B_105_69;1.B_114_78;1.B_115_79;1.B_116_80;1.B_117_81;1.B_118_82 14.0 0.79 18.0 1.61 23.0 ['O32,C3,CA3,N3'] ['285'] ['45.01'] ['39.72'] ['0.13'] ['4.21'] ['143.51'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '34', '34'] ['113.38', '111.28', '114.19'] ['3.41', '1.43', '1.12'] ['0.03', '4.74', '0.64'] ['2.25', '-5.00', '-3.33'] ['121.06', '104.15', '110.45'] Pass GSH -688037 223 5JCW__J__GSH 0.718 0.208 36.7 0.56 20.0 1.0 A 308.0 J 6.0 . True 0.15;0.145;0.143;0.12;0.072;0.062;0.078;0.053;0.083;0.058;0.067;0.066;0.061;0.131;0.087;0.122;0.191;0.093;0.064;0.049;0.085;0.08;0.104;0.126;0.062;0.045;0.074;0.073;0.059;0.072;0.069;0.035;0.093;0.069;0.065;0.075;0.07;0.065;0.063;0.097;0.118;0.083 0.584;0.773;0.689;-0.18;-0.661;-0.716;-0.83;-1.027;-0.653;-0.787;-1.011;-0.846;-0.734;-0.22;-0.509;-0.101;0.97;-0.682;-0.774;-1.079;-0.516;-0.62;-0.026;-0.087;-0.837;-1.02;-0.892;-0.636;-0.77;-0.899;-0.778;-1.198;-0.773;-0.796;-0.986;-0.831;-1.007;-0.754;-0.794;-0.249;-0.014;-0.513 0.984;0.964;0.978;0.967;0.976;0.97;0.949;0.973;0.955;0.964;0.971;0.969;0.983;0.951;0.948;0.933;0.936;0.959;0.969;0.987;0.975;0.986;0.975;0.965;0.971;0.989;0.947;0.983;0.979;0.965;0.972;0.987;0.962;0.964;0.959;0.977;0.964;0.985;0.987;0.983;0.978;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.22;19.83;18.89;20.05;18.4;20.11;21.82;18.9;15.97;17.57;19.42;17.91;19.48;21.39;17.21;17.24;18.36;17.72;19.54;18.9;15.77;19.42;20.96;15.65;16.18;20.91;22.07;17.81;18.56;17.7;21.01;22.91;21.17;20.87;20.25;19.12;20.75;21.68;18.1;23.15;19.89;25.83;24.03;21.62;24.35;20.04;24.13;23.11;21.95;26.28;28.69;27.82;24.5;32.96;28.19;25.53;24.68;25.17;22.78;22.78;25.2;21.9;24.64;28.39;27.22;29.52;22.94;23.72;27.08;28.6;26.33;24.85;20.95;29.31;23.02;23.24;26.46;22.97;22.14;19.26;21.05;19.84;19.12;26.0;25.62;23.59;21.11;20.75;26.2;25.4;22.49;23.05;19.28;25.11;22.35;22.21;23.99;21.68;25.8;27.17;30.45;25.12;32.28;29.49;35.38;34.38;35.17;36.86;43.84;50.19;52.78;34.79;32.68;32.4;28.71;33.13;37.05;34.66;46.93;31.63;30.53;28.68;25.14;30.96;31.94;42.62;43.44;39.75;28.72;26.37;27.68;31.34;42.18;47.17;54.27;63.85;51.2;25.55;29.6;24.73;23.9;28.45;26.82;38.22;38.13;38.39;22.56;24.12;22.72;20.71;24.31;22.9;21.74;20.3;18.12;21.43;19.62;18.07;19.1;18.54;18.59;18.08;19.98;19.44;18.48;16.12;16.74;14.52;18.96;19.92;21.87;20.44;17.14;13.89;19.4;17.55;19.79;19.41;18.95;19.75;20.95;18.82;16.28;19.43;21.67;23.47;20.45;20.07;20.39;23.71;23.47;22.53;18.37;17.58;17.93;21.52;20.98;18.44;24.64;22.64;26.84;27.59;28.64;23.2;19.7;22.78;21.15;22.44;23.62;28.97;28.88;25.16;29.94;30.12;27.66;28.15;26.92;23.18;23.89;26.0;24.39;29.32;25.64;25.61;27.59;24.29;24.01;24.01;23.29;21.14;20.1;20.15;16.46;18.22;23.81;20.51;21.49;19.94;18.3;22.16;20.26;19.75;21.69;19.93;23.69;20.2;22.66;23.71;20.78;24.1;21.93;25.24;24.39;25.37;25.77;30.61;30.73;28.73;30.88;30.18;40.25;40.37;28.29;27.26;26.63;24.68;26.66;30.06;29.67;34.4;23.1;27.94;23.69;22.0;23.87;25.77;29.79;38.89;33.2;24.92;25.71;21.71;20.55;27.32;32.17;37.02;35.46;30.08;22.01;23.77;17.9;20.98;24.65;26.47;31.31;28.42;29.92;18.61;20.7;20.26;18.61;20.88;19.66;15.47;16.89;21.76;19.76;16.94;17.53;17.05;17.38;16.47;16.78;17.54;17.11;17.66;15.48;17.16;18.32;19.52;19.36;19.13;17.52;16.93;16.26;16.65;17.73;16.03;18.36;18.65;16.88;16.9;17.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;9;12;11;5;12;8;9;5;9;13;5;10;9;10;10;10;6;6;8;9;12;12;11;5;12;8;5;9;13;5;10;9;10;10;10;6;6;8;9;12 8;7;8;11;10;4;11;7;8;4;8;12;4;9;8;9;9;9;5;5;7;8;11;11;10;4;11;7;4;8;12;4;9;8;9;9;9;5;5;7;8;11 8;7;8;11;10;4;11;7;8;4;8;12;4;9;8;9;9;9;5;5;7;8;11;11;10;4;11;7;4;8;12;4;9;8;9;9;9;5;5;7;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5JCW_A:ASN.67-.;5JCW_A:THR.68-.;5JCW_A:LEU.70-.;5JCW_A:ARG.71-.;5JCW_A:HIS.72-.;5JCW_A:GLY.74-.;5JCW_A:ARG.75-.;5JCW_A:THR.76-.;5JCW_A:LEU.77-.;5JCW_A:GLY.78-.;5JCW_A:LEU.79-.;5JCW_A:TYR.80-.;5JCW_A:GLY.81-.;5JCW_A:LYS.82-.;5JCW_A:ASP.83-.;5JCW_A:GLN.84-.;5JCW_A:GLN.85-.;5JCW_A:GLU.86-.;5JCW_A:ALA.87-.;5JCW_A:ALA.88-.;5JCW_A:VAL.90-.;5JCW_A:ASP.91-.;5JCW_A:PHE.151-.;5JCW_B:ARG.71-.;5JCW_B:HIS.72-.;5JCW_B:GLY.74-.;5JCW_B:ARG.75-.;5JCW_B:THR.76-.;5JCW_B:GLY.78-.;5JCW_B:LEU.79-.;5JCW_B:TYR.80-.;5JCW_B:GLY.81-.;5JCW_B:LYS.82-.;5JCW_B:ASP.83-.;5JCW_B:GLN.84-.;5JCW_B:GLN.85-.;5JCW_B:GLU.86-.;5JCW_B:ALA.87-.;5JCW_B:ALA.88-.;5JCW_B:VAL.90-.;5JCW_B:ASP.91-.;5JCW_B:PHE.151-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 35.0 20.0 35.0 False 38.44;38.36;36.45;36.2;37.37;35.98;37.26;36.21;35.47;38.83;34.39;32.97;37.84;29.87;35.97;39.26;32.64;41.76;39.38;39.43;46.12;46.12;46.03;43.17;43.17;44.71;44.71;46.6;41.26;35.84;35.84;43.17;47.11;39.17;39.17 38.44000244140625;38.36000061035156;36.45000076293945;36.20000076293945;37.369998931884766;35.980003356933594;37.26000213623047;36.209999084472656;35.470001220703125;38.82999801635742;34.38999938964844;32.970001220703125;37.84000015258789;29.869998931884766;35.970001220703125;39.26000213623047;32.63999938964844;41.76000213623047;39.380001068115234;39.43000030517578;46.119998931884766;46.119998931884766;46.029998779296875;43.16999816894531;43.16999816894531;44.709999084472656;44.709999084472656;46.599998474121094;41.26000213623047;35.84000015258789;35.84000015258789;43.16999816894531;47.1099967956543;39.16999816894531;39.16999816894531 32.65999984741211;30.489999771118164;30.744999885559082;31.940000534057617;30.030000686645508;29.489999771118164;29.829999923706055;27.65999984741211;25.530000686645508;27.880000114440918;24.764999389648438;24.68000030517578;23.655000686645508;23.71000099182129;22.65999984741211;26.280000686645508;25.369998931884766;26.645000457763672;25.770000457763672;28.924999237060547;32.96000289916992;34.385000228881836;30.530000686645508;28.149999618530273;27.984999656677246;27.414999961853027;31.295000076293945;27.940000534057617;24.849998474121094;23.690000534057617;23.700000762939453;22.140000343322754;28.045000076293945;24.664999961853027;24.920000076293945 True 35.0 20.0 0.0 0.4540653228759765 2.947502613067627 1.95 0.1929 0.1536 4.42 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.65 0.24 3915.0 1.2199808173823623 26.62301808016465 24.290000915527344 1.945 1.945 2.21 5JCW True 0.0393 False False 5JCW_GSH_J 5jcw 2016-04-15 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.945 5jcw__1__1.A__1.J 5jcw 1 artifact 25 3 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.J A 6 5jcw__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -0.9793999999999998;-0.21159999999999995;14.898549999999997 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 3 25 3 1.A_81_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_80_type:hydrophobic_contacts 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A_81_79;1.A_75_73;1.A_80_78 1.A_71_69;1.A_74_72;1.A_75_73;1.A_78_76;1.A_79_77;1.A_80_78;1.A_81_79;1.A_82_80;1.A_83_81;1.A_84_82;1.A_86_84;1.A_87_85;1.A_91_89;1.A_151_149;1.B_71_69;1.B_74_72;1.B_75_73;1.B_79_77;1.B_80_78;1.B_81_79;1.B_82_80;1.B_83_81;1.B_84_82;1.B_87_85;1.B_91_89 15.0 1.55 18.0 1.51 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,N2,CD1', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '47', '367', '3545', '257', '117', '116'] ['77.72', '51.66', '53.36', '79.76', '73.34', '88.73', '43.79'] ['44.45', '9.52', '8.20', '30.50', '34.23', '12.83', '28.12'] ['24.86', '15.80', '3.34', '0.04', '3.87', '15.03', '15.23'] ['0.00', '0.00', '0.54', '1.72', '1.56', '0.00', '0.00'] ['15.61', '-111.35', '118.19', '172.88', '53.44', '-155.10', '85.38'] ['O12,C1', 'CG1,CD1', 'CD1,N2', 'O2,C2', 'O32,C3'] ['7199', '2693', '1901', '10000', '9831'] ['1.30', '1.51', '1.34', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.07', '-3.07', '2.51', '-2.04', '-2.14'] ['1.23', '1.45', '1.39', '1.19', '1.23'] ['CA2,CB2,SG2', 'O31,C3,CA3', 'O32,C3,CA3'] ['34', '303', '303'] ['114.19', '122.68', '112.74'] ['1.12', '4.04', '3.47'] ['2.42', '0.14', '0.21'] ['4.36', '-2.54', '2.31'] ['119.10', '112.44', '120.75'] ['HB22', 'HB22', 'SG2', 'HA2'] ['1.48', '2.26', '2.59', '1.70'] ['0.77', '0.43', '0.74', '0.56'] ['0', '21', '2', '9'] Fail GSH -694030 287 4Q5F__C__GSH 0.942 0.158 24.02 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.141;0.164;0.186;0.165;0.163;0.193;0.174;0.122;0.126;0.13;0.098;0.109;0.115;0.155;0.167;0.186;0.185;0.129;0.171;0.176;0.136;0.163;0.196;0.145;0.151;0.21;0.238;0.167;0.122;0.152;0.2;0.132;0.185;0.144;0.136 -0.207;0.097;0.336;-0.244;0.26;0.409;0.422;-0.494;-0.344;-0.849;-0.877;-0.824;-0.446;-0.286;-0.015;0.594;0.279;-0.319;-0.068;0.396;-0.206;0.232;0.503;-0.137;-0.121;0.143;0.724;0.256;-0.573;-0.327;0.019;-0.432;0.449;-0.675;-0.302 0.966;0.966;0.954;0.968;0.963;0.965;0.968;0.966;0.973;0.972;0.973;0.961;0.985;0.956;0.972;0.983;0.968;0.97;0.982;0.982;0.969;0.982;0.966;0.971;0.977;0.94;0.888;0.964;0.972;0.986;0.931;0.959;0.969;0.955;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.73;15.57;20.81;21.6;16.01;21.05;15.64;21.64;18.64;25.98;22.44;21.41;20.43;20.08;26.17;27.82;22.42;22.79;20.01;20.91;16.51;19.42;23.48;26.57;27.16;28.68;23.5;26.98;22.12;36.74;39.69;28.3;29.62;27.55;26.87;27.87;31.11;32.13;46.05;53.89;55.22;50.48;30.9;21.03;26.74;21.77;21.67;24.39;25.01;21.64;19.88;18.47;16.51;23.74;24.07;17.29;24.36;25.82;27.79;27.27;24.66;27.85;18.51;26.04;21.69;21.0;28.91;20.49;16.56;16.39;22.14;21.0;27.06;28.16;28.69;29.35;19.9;23.62;25.58;21.95;27.38;29.37;30.26;21.71;16.54;16.15;22.48;24.51;27.34;27.17;29.14;28.34;28.63;24.24;19.56;28.48;18.74;22.64;16.98;20.99;16.96;19.52;20.44;18.66;16.35;20.09;18.08;16.89;18.67;17.02;14.93;18.34;21.08;19.06;18.1;17.4;19.25;21.31;19.83;19.0;23.48;18.43;20.51;19.66;19.13;18.7;17.56;18.08;18.84;19.69;21.04;14.74;20.49;14.64;22.36;15.02;22.06;24.85;15.17;29.58;22.24;28.55;19.97;17.95;20.24;23.39;15.64;18.57;16.32;15.8;18.55;19.51;14.84;20.21;20.85;21.53;16.32;17.99;21.5;21.4;15.04;14.27;19.98;19.02;17.9;23.14;17.06;17.65;17.15;20.36;19.8;18.14;16.85;16.43;22.92;21.68;15.25;18.04;14.11;22.21;17.14;19.49;22.11;17.07;16.8;22.25;21.4;19.15;18.73;18.11;17.38;16.07;18.82;21.3;18.52;16.89;15.92;18.76;19.03;17.16;22.39;24.11;17.1;16.4;17.41;22.09;25.5;18.89;27.25;45.99;48.71;42.78;33.74;34.54;35.53;37.38;31.19;36.59;49.36;57.5;62.23;61.02;47.85;19.15;13.76;16.4;17.18;16.68;22.32;17.66;19.31;18.51;17.13;17.26;25.87;21.97;27.36;12.51;17.26;19.1;17.86;19.68;15.83;18.48;24.57;17.1;17.11;18.2;17.73;21.65;17.63;23.15;43.09;47.65;37.84;12.47;14.75;20.91;19.7;14.83;22.72;29.76;20.75;20.76;17.53;17.21;20.68;18.98;22.92;26.0;21.47;22.92;25.94;25.08;24.72;26.32;26.02;28.14;22.43;34.11;39.82;48.09;62.86;23.08;24.16;24.31;24.27;23.8;23.23;21.19;20.73;18.12;23.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;9;5;15;8;10;8;12;5;10;9;8;9;6;10;7;6;6;9;13;12;10;12;7;9;10;10;9;12;10;11 12;11;8;11;4;8;4;14;7;9;7;11;4;9;8;7;8;5;9;6;5;5;8;12;11;9;11;6;8;9;9;8;11;9;10 12;11;8;11;4;8;4;14;7;9;7;11;4;9;8;7;8;5;9;6;5;5;8;12;11;9;11;6;8;9;9;8;11;9;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5F_A:TYR.20-.;4Q5F_A:PHE.21-.;4Q5F_A:ILE.23-.;4Q5F_A:ARG.24-.;4Q5F_A:GLY.25-.;4Q5F_A:LEU.26-.;4Q5F_A:GLY.27-.;4Q5F_A:TRP.51-.;4Q5F_A:PRO.52-.;4Q5F_A:LYS.55-.;4Q5F_A:THR.58-.;4Q5F_A:PHE.60-.;4Q5F_A:GLY.61-.;4Q5F_A:GLN.62-.;4Q5F_A:LEU.63-.;4Q5F_A:PRO.64-.;4Q5F_A:LEU.65-.;4Q5F_A:ALA.74-.;4Q5F_A:GLN.75-.;4Q5F_A:SER.76-.;4Q5F_A:ALA.77-.;4Q5F_A:ALA.78-.;4Q5F_A:ILE.79-.;4Q5F_A:TYR.80-.;4Q5F_A:PHE.104-.;4Q5F_A:LYS.108-.;4Q5F_A:ARG.115-.;4Q5F_B:SER.102-.;4Q5F_B:ASP.105-.;4Q5F_B:GLN.106-.;4Q5F_B:LYS.108-.;4Q5F_B:ASP.109-.;4Q5F_B:PHE.110-.;4Q5F_B:LYS.143-.;4Q5F_B:HIS.144-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 21.84;22.72;16.27;21.04;15.8;19.33;17.9;21.9;25.85;20.68;23.2;21.49;18.23;28.6;50.06;24.93;25.44;27.9;29.37;27.93 21.84000015258789;22.720001220703125;16.270000457763672;21.040000915527344;15.800000190734863;19.329999923706055;17.899999618530273;21.899999618530273;25.849998474121094;20.68000030517578;23.200000762939453;21.489999771118164;18.23000144958496;28.600000381469727;50.060001373291016;24.93000030517578;25.440000534057617;27.899999618530273;29.369998931884766;27.93000030517578 19.27999973297119;19.175000190734863;19.71000099182129;19.690000534057617;20.225001335144043;19.829999923706055;19.829999923706055;20.21000099182129;20.71500015258789;20.489999771118164;20.90999984741211;20.5;20.460000038146973;20.795000076293945;21.359999656677246;20.5;20.954999923706055;20.954999923706055;21.0;21.399999618530273 False 20.0 20.0 0.0 0.2112927436828613 0.6020615100860596 2.45 0.24 0.19 1.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.34 2.19 3443.0 0.919957954466698 31.55919554702356 29.190000534057617 2.448 2.448 2.6 4Q5F True 0.0499999999999999 False True 4Q5F_GSH_C 4q5f 2014-04-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.448 4q5f__1__1.A_1.B__1.C 4q5f 1 artifact 19 16 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.C A 2 4q5f__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 25.2408;-4.14275;-20.116 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 16 1.A_51_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_108_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_109_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_109_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.G;1.H A;D 3;3 1.A_77_63;1.A_63_49;1.A_51_37;1.A_76_62;1.A_75_61;1.A_26_12;1.A_108_94;1.A_55_41;1.A_62_48;1.B_109_96 1.A_20_6;1.A_21_7;1.A_23_9;1.A_26_12;1.A_51_37;1.A_55_41;1.A_61_47;1.A_62_48;1.A_63_49;1.A_64_50;1.A_74_60;1.A_75_61;1.A_76_62;1.A_77_63;1.A_108_94;1.B_105_92;1.B_106_93;1.B_109_96;1.B_143_130 15.0 2.4 12.0 1.54 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '1637', '136'] ['1.47', '1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['-2.15', '4.90', '5.26', '-2.12'] ['1.42', '1.44', '1.45', '1.77'] ['CA2,C2,N3', 'CA2,CB2,SG2'] ['366', '34'] ['116.54', '114.19'] ['2.02', '1.12'] ['0.08', '1.03'] ['2.05', '-3.68'] ['120.68', '110.06'] Pass GSH -694031 288 4Q5F__D__GSH 0.962 0.081 54.2 1.0 1.0 1.0 A 302.0 D 2.0 . True 0.201;0.181;0.238;0.106;0.099;0.125;0.154;0.284;0.186;0.346;0.318;0.237;0.298;0.165;0.2 0.153;0.214;0.724;-0.656;-0.659;-0.556;-0.39;2.079;0.295;2.582;1.481;1.291;2.122;0.085;0.831 0.91;0.973;0.888;0.962;0.883;0.973;0.942;0.961;0.968;0.914;0.967;0.949;0.964;0.95;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.58;27.54;32.51;38.11;32.61;36.01;61.76;63.58;57.12;26.42;28.87;29.53;29.56;29.52;31.11;29.13;30.19;33.74;34.54;35.53;37.38;31.19;36.59;49.36;57.5;62.23;61.02;47.85;32.66;33.24;38.84;35.21;31.75;31.36;36.61;31.03;30.41;36.79;34.18;35.81;54.31;33.74;37.66;34.57;36.39;35.11;33.32;35.12;43.32;39.17;44.33;47.06;28.8;36.63;34.8;36.56;34.3;32.92;40.2;51.35;44.35;31.67;38.76;31.74;33.35;33.23;44.86;39.68;38.58;38.78;30.21;35.71;38.57;43.33;40.08;43.68;26.86;34.66;44.19;51.49;51.96;48.33;45.77;56.11;51.08;60.69;51.59;52.26;40.28;39.56;47.95;50.84;51.67;43.29;37.72;45.29;47.7;35.32;34.5;31.12;44.67;47.5;47.1;49.44;51.18;53.51;59.87;54.51;41.2;35.41;37.51;41.11;37.13;40.64;34.95;38.75;37.12;35.08;39.12;40.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;8;7;12;12;8;9;9;10;8;9;8;6 9;8;11;7;6;11;11;7;8;8;7;7;8;7;5 9;8;11;7;6;11;11;7;8;8;7;7;8;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5F_A:GLU.113-.;4Q5F_A:LEU.114-.;4Q5F_A:ARG.115-.;4Q5F_A:PRO.116-.;4Q5F_A:CYS.117-.;4Q5F_A:PHE.118-.;4Q5F_A:ARG.119-.;4Q5F_A:VAL.120-.;4Q5F_A:LEU.121-.;4Q5F_A:ASP.128-.;4Q5F_A:LYS.131-.;4Q5F_A:VAL.132-.;4Q5F_A:LEU.133-.;4Q5F_A:VAL.136-.;4Q5F_A:ALA.137-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 1.0 1.0 0.0 False 54.2 54.20000076293945 35.26499938964844 False 1.0 1.0 0.0 0.0794448852539062 0.6020615100860596 2.45 0.24 0.19 1.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.34 2.19 3443.0 0.919957954466698 31.55919554702356 29.190000534057617 2.448 2.448 2.6 4Q5F True 0.0499999999999999 False True 4Q5F_GSH_D 4q5f 2014-04-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.448 4q5f__1____1.D 4q5f 1 artifact 8 0 1.A A 1 218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.D A 2 4q5f__1__1.D 1 D GSH SMALLMOLECULE cofactor 0 34.305;-11.573;-33.572 [SH] [H][S] 32.979896032 0.3805 1.0 0.0 0.0 1.0 True CYS:A:SG;GSH:F:SG2;GSH:D:SG2;CYS:B:SG False True True 0 8 0 1.A A 1 218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.A_113_99;1.A_114_100;1.A_116_102;1.A_117_103;1.A_118_104;1.A_120_106;1.A_132_118;1.A_136_122 Pass GSH -694032 289 4Q5F__E__GSH 0.93 0.155 25.02 1.0 20.0 1.0 D 301.0 E 2.0 . True 0.127;0.137;0.146;0.21;0.107;0.126;0.137;0.119;0.147;0.161;0.1;0.152;0.131;0.116;0.087;0.124;0.122;0.137;0.079;0.11;0.135;0.15;0.171;0.114;0.144;0.138;0.129;0.105;0.138;0.125;0.137;0.2;0.158;0.155 -0.365;-0.362;-0.408;0.143;-0.785;-0.898;-0.278;-0.657;-0.316;-0.297;-0.666;-0.259;-0.21;-0.607;-0.953;-0.923;-0.487;-0.355;-0.975;-0.898;-0.537;0.031;0.051;-0.562;-0.435;-0.194;-0.319;-0.708;-0.467;-0.489;-0.355;0.019;-0.337;0.039 0.987;0.967;0.966;0.94;0.963;0.93;0.957;0.979;0.973;0.931;0.981;0.954;0.965;0.971;0.974;0.972;0.977;0.974;0.974;0.967;0.978;0.985;0.954;0.972;0.975;0.985;0.978;0.975;0.968;0.982;0.968;0.931;0.927;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.91;22.55;21.17;21.65;16.94;20.3;18.51;17.62;15.91;19.33;19.99;29.35;28.64;29.19;16.74;18.78;19.6;22.85;16.47;17.45;18.88;17.08;19.04;16.4;17.41;22.09;25.5;18.89;27.25;45.99;48.71;42.78;22.15;21.88;25.36;20.85;21.24;28.72;30.69;25.78;33.31;26.19;30.4;33.01;23.57;32.51;37.27;45.13;61.97;20.76;23.11;22.67;19.0;20.02;22.67;20.26;24.37;22.22;20.21;22.72;20.7;18.1;23.94;26.6;29.27;26.03;24.42;18.98;21.05;22.27;16.69;17.77;28.34;28.65;26.51;20.33;29.12;27.82;36.12;41.77;26.0;26.29;27.2;23.53;26.0;30.37;28.8;44.24;48.12;54.66;47.28;25.23;19.59;19.31;26.27;19.03;24.39;22.31;26.11;29.2;25.99;27.5;17.77;21.7;22.31;20.25;20.73;24.33;20.06;23.82;27.68;16.72;27.39;24.37;18.48;22.34;18.78;17.85;23.96;25.92;19.27;21.56;22.69;26.81;28.52;25.21;24.41;16.43;25.3;25.43;25.2;26.63;23.71;22.25;23.06;27.26;27.0;21.46;21.38;23.52;26.72;21.51;22.4;23.05;19.36;24.92;21.62;23.09;18.6;15.61;23.53;15.06;20.27;17.31;24.4;23.36;19.39;23.85;19.83;17.93;18.67;18.71;18.94;18.69;19.94;26.88;25.64;19.89;18.11;17.31;18.27;13.9;14.82;16.1;19.98;14.18;20.41;16.67;20.02;19.59;16.89;17.69;17.59;13.56;14.82;19.77;18.98;15.16;18.64;21.92;12.68;15.31;16.61;16.76;17.96;10.83;18.95;17.29;18.91;19.6;15.8;18.46;17.97;17.49;18.45;15.28;14.16;20.03;16.94;19.66;21.03;16.81;18.62;20.97;14.46;10.73;15.46;19.73;19.62;19.98;12.38;18.36;17.3;19.08;19.13;16.38;18.05;15.58;17.5;18.18;16.39;18.92;17.41;17.65;21.91;18.5;17.32;15.49;12.89;17.38;20.76;16.99;17.08;17.76;19.15;15.82;13.66;14.12;13.11;15.06;16.15;14.48;17.11;18.2;17.73;21.65;17.63;23.15;43.09;47.65;37.84;26.5;33.57;29.57;35.54;27.23;40.58;48.7;52.32;45.72;52.44;31.32;57.51;47.51;43.16;36.92;41.75;46.15;52.2;53.94;53.04;57.32;58.21;50.4;46.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;10;9;10;13;12;9;12;5;9;5;15;8;10;8;12;5;10;9;8;9;6;10;7;6;6;9;13;12;10;12;13 6;8;9;9;8;9;12;11;8;11;4;8;4;14;7;9;7;11;4;9;8;7;8;5;9;6;5;5;8;12;11;9;11;13 6;8;9;9;8;9;12;11;8;11;4;8;4;14;7;9;7;11;4;9;8;7;8;5;9;6;5;5;8;12;11;9;11;13 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5F_A:SER.102-.;4Q5F_A:ASP.105-.;4Q5F_A:GLN.106-.;4Q5F_A:LYS.108-.;4Q5F_A:ASP.109-.;4Q5F_A:LYS.143-.;4Q5F_B:TYR.20-.;4Q5F_B:PHE.21-.;4Q5F_B:ILE.23-.;4Q5F_B:ARG.24-.;4Q5F_B:GLY.25-.;4Q5F_B:LEU.26-.;4Q5F_B:GLY.27-.;4Q5F_B:TRP.51-.;4Q5F_B:PRO.52-.;4Q5F_B:LYS.55-.;4Q5F_B:THR.58-.;4Q5F_B:PHE.60-.;4Q5F_B:GLY.61-.;4Q5F_B:GLN.62-.;4Q5F_B:LEU.63-.;4Q5F_B:PRO.64-.;4Q5F_B:LEU.65-.;4Q5F_B:ALA.74-.;4Q5F_B:GLN.75-.;4Q5F_B:SER.76-.;4Q5F_B:ALA.77-.;4Q5F_B:ALA.78-.;4Q5F_B:ILE.79-.;4Q5F_B:TYR.80-.;4Q5F_B:PHE.104-.;4Q5F_B:LYS.108-.;4Q5F_B:ARG.115-.;4Q5F_B:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 14.84;22.11;21.32;20.73;17.67;18.57;21.47;24.56;32.61;27.76;24.74;22.91;20.64;24.2;41.63;24.08;24.94;29.99;34.35;31.26 14.84000015258789;22.110000610351562;21.31999969482422;20.73000144958496;17.670000076293945;18.56999969482422;21.469999313354492;24.559999465942383;32.6099967956543;27.760000228881836;24.740001678466797;22.90999984741211;20.64000129699707;24.200000762939453;41.62999725341797;24.079999923706055;24.940000534057617;29.989999771118164;34.349998474121094;31.260000228881836 19.600000381469727;18.90999984741211;18.940000534057617;18.68000030517578;19.454999923706055;19.585000038146973;19.600000381469727;19.889999389648438;20.715001106262207;20.235000610351562;20.52500057220459;20.73000144958496;21.184999465942383;20.715001106262207;22.165000915527344;21.049999237060547;22.235000610351562;22.34000015258789;22.30500030517578;22.90999984741211 False 20.0 20.0 0.0 0.2046501636505127 0.6020615100860596 2.45 0.24 0.19 1.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.34 2.19 3443.0 0.919957954466698 31.55919554702356 29.190000534057617 2.448 2.448 2.6 4Q5F True 0.0499999999999999 False True 4Q5F_GSH_E 4q5f 2014-04-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.448 4q5f__1__1.A_1.B__1.E 4q5f 1 artifact 19 12 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.E D 2 4q5f__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 23.125500000000002;-27.7836;-25.2914 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 12 1.B_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_26_type:hydrophobic_contacts;1.B_108_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_109_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.A;1.B A;D 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.G;1.H A;D 3;3 1.B_51_38;1.B_26_13;1.B_55_42;1.B_76_63;1.B_108_95;1.B_62_49;1.B_75_62;1.B_63_50;1.A_109_95 1.A_105_91;1.A_106_92;1.A_109_95;1.A_143_129;1.B_20_7;1.B_21_8;1.B_23_10;1.B_26_13;1.B_51_38;1.B_55_42;1.B_61_48;1.B_62_49;1.B_63_50;1.B_64_51;1.B_74_61;1.B_75_62;1.B_76_63;1.B_77_64;1.B_108_95 15.0 2.44 12.0 1.46 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3', 'CB2,SG2'] ['21', '1901', '1637', '136'] ['1.47', '1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['-2.13', '5.07', '5.26', '-2.20'] ['1.42', '1.44', '1.45', '1.76'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.37', '1.06'] ['2.07', '-3.71'] ['119.42', '110.03'] Pass GSH -694033 290 4Q5F__F__GSH 0.91 0.145 59.83 1.0 2.0 1.0 D 302.0 F 2.0 . True 0.181;0.197;0.158;0.129;0.154;0.129;0.168;0.158;0.168;0.149;0.192;0.117;0.131;0.225;0.104;0.109 -0.096;0.475;-0.337;-0.297;0.43;-0.489;-0.204;-0.032;0.002;-0.193;-0.081;-0.719;-0.602;0.451;-0.936;-0.643 0.919;0.96;0.927;0.977;0.904;0.948;0.964;0.957;0.959;0.93;0.909;0.963;0.959;0.834;0.965;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.26;26.45;27.14;31.67;27.0;33.48;47.88;54.85;42.99;26.73;25.94;30.49;34.1;25.82;22.7;25.04;26.22;26.5;33.57;29.57;35.54;27.23;40.58;48.7;52.32;45.72;52.44;31.32;32.65;29.28;35.33;39.02;30.23;28.22;29.79;27.25;34.04;38.1;34.14;36.96;56.4;40.04;38.32;34.45;27.13;35.99;35.73;37.58;36.62;32.49;39.91;40.97;31.03;34.78;32.71;33.51;33.18;29.28;30.28;39.84;44.73;34.64;44.62;30.05;32.73;30.75;42.62;30.1;28.85;23.33;30.14;32.71;32.88;29.95;28.72;34.17;26.16;32.92;30.82;35.21;36.2;34.06;41.34;51.19;54.08;55.75;34.45;34.82;42.83;44.64;44.58;49.85;43.37;56.88;53.03;44.02;34.92;35.58;35.31;41.73;36.46;34.96;35.26;34.98;41.21;38.43;35.67;39.12;28.84;30.46;38.52;44.03;46.2;53.71;46.25;46.61;71.27;70.57;75.28;40.24;39.52;32.71;33.48;41.44;23.3;37.72;35.08;28.75;28.77;32.68;29.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;8;7;12;12;8;9;9;10;8;9;10;8;6 9;8;11;7;6;11;11;7;8;8;9;7;8;9;7;5 9;8;11;7;6;11;11;7;8;8;9;7;8;9;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5F_B:GLU.113-.;4Q5F_B:LEU.114-.;4Q5F_B:ARG.115-.;4Q5F_B:PRO.116-.;4Q5F_B:CYS.117-.;4Q5F_B:PHE.118-.;4Q5F_B:ARG.119-.;4Q5F_B:VAL.120-.;4Q5F_B:LEU.121-.;4Q5F_B:ASP.128-.;4Q5F_B:LYS.131-.;4Q5F_B:VAL.132-.;4Q5F_B:LEU.133-.;4Q5F_B:GLU.135-.;4Q5F_B:VAL.136-.;4Q5F_B:ALA.137-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 2.0 2.0 0.0 False 55.29;64.36 55.290000915527344;64.36000061035156 34.040000915527344;34.119998931884766 False 2.0 2.0 0.0 0.0863919258117675 0.6020615100860596 2.45 0.24 0.19 1.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.34 2.19 3443.0 0.919957954466698 31.55919554702356 29.190000534057617 2.448 2.448 2.6 4Q5F True 0.0499999999999999 False True 4Q5F_GSH_F 4q5f 2014-04-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.448 4q5f__1____1.F 4q5f 1 artifact 6 0 1.B D 1 218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.F D 2 4q5f__1__1.F 1 F GSH SMALLMOLECULE cofactor 0 38.5285;-20.429000000000002;-23.6595 C[S] [H]C([H])([H])[S] 46.995546096 0.8137 0.0 0.0 0.0 2.0 True CYS:A:SG;GSH:F:SG2;GSH:D:SG2;CYS:B:SG False True True 0 6 0 1.B D 1 218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46436 1.B_116_103;1.B_117_104;1.B_118_105;1.B_120_107;1.B_132_119;1.B_136_123 0.0 0.0 Pass GSH -695877 73 5AN1__L__GSH 0.894 0.114 28.4 1.0 20.0 1.0 D 1220.0 L 2.0 . True 0.082;0.074;0.078;0.081;0.065;0.097;0.063;0.088;0.088;0.086;0.09;0.12;0.106;0.101;0.08;0.074;0.094;0.079;0.087;0.068;0.082;0.063;0.09;0.102;0.079;0.057;0.12;0.117;0.086;0.072;0.079;0.085;0.064;0.071;0.087;0.07;0.079 -0.755;-0.92;-0.767;-0.981;-0.95;-0.635;-0.97;-0.822;-0.628;-1.04;-0.554;-0.171;-0.766;-0.399;-0.669;-0.873;-0.696;-0.687;-0.649;-0.952;-0.907;-1.01;-0.985;-0.262;-1.006;-1.155;-0.492;-0.068;-0.67;-1.15;-0.794;-0.691;-0.947;-1.07;-0.601;-0.951;-0.798 0.948;0.957;0.964;0.972;0.978;0.941;0.971;0.966;0.93;0.94;0.948;0.94;0.939;0.923;0.962;0.971;0.949;0.954;0.942;0.965;0.963;0.976;0.965;0.984;0.968;0.98;0.917;0.929;0.945;0.958;0.962;0.935;0.973;0.956;0.97;0.962;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.2;18.99;22.39;22.52;11.9;14.83;15.63;14.97;20.58;13.9;19.62;23.04;17.06;15.25;16.73;17.38;16.81;18.83;18.36;14.84;23.77;20.49;22.58;22.07;19.37;19.39;16.71;19.05;15.85;17.71;19.76;16.02;14.11;14.43;11.86;12.94;16.57;16.4;18.04;19.66;10.14;16.56;14.9;14.27;14.97;10.56;10.01;15.26;17.99;14.16;13.78;15.75;11.51;21.27;19.27;13.19;22.29;15.25;14.09;10.28;13.94;12.76;17.94;6.97;10.52;9.89;11.54;10.31;9.59;10.33;14.52;26.74;23.77;22.74;24.91;22.62;24.55;25.99;18.69;22.81;20.24;27.53;22.13;22.74;21.49;29.51;19.21;24.66;18.18;22.08;26.08;20.94;28.67;21.76;22.55;22.72;23.98;21.1;22.35;20.75;20.39;22.88;21.08;22.03;23.63;25.87;24.2;22.88;25.16;29.58;28.94;30.19;28.16;21.72;30.72;24.32;30.43;24.89;25.6;20.84;17.59;21.75;31.4;26.85;22.19;29.8;30.99;28.85;25.85;28.59;25.89;26.23;29.62;27.39;24.31;27.15;21.56;16.71;28.27;21.01;25.53;23.67;21.43;21.54;16.88;18.94;21.59;19.14;25.31;15.77;14.97;17.5;20.84;20.27;23.7;20.09;16.98;13.83;14.98;16.55;15.06;10.76;14.68;19.24;18.41;16.69;12.71;16.8;21.3;22.09;24.26;21.12;23.45;25.09;23.69;26.69;14.47;19.34;21.43;20.14;17.67;18.67;18.69;19.95;18.37;16.34;13.66;18.81;16.84;23.77;17.45;17.59;15.08;12.99;13.43;12.04;17.53;14.97;11.88;13.05;14.52;15.03;14.96;11.4;12.12;17.64;14.85;13.88;13.4;10.65;14.19;14.58;10.49;12.91;11.49;12.78;11.45;14.51;6.41;11.1;9.42;11.12;10.7;15.44;9.98;15.06;15.15;11.34;14.87;21.76;17.56;21.83;26.81;37.93;41.12;40.14;11.03;14.58;18.88;19.08;14.65;19.15;19.49;15.76;14.96;14.8;18.87;15.87;20.57;24.96;23.26;16.94;20.75;21.38;18.18;17.58;17.25;17.25;16.37;20.09;19.09;15.68;17.13;19.08;16.97;20.57;15.98;19.26;15.25;15.1;18.61;16.78;22.36;24.47;21.48;16.24;18.06;16.28;16.17;12.04;17.74;19.74;16.72;24.48;19.79;21.26;18.11;14.08;16.91;18.33;15.59;16.91;19.6;14.71;18.15;16.43;19.84;18.75;19.51;20.9;15.52;23.91;16.26;14.08;13.69;16.6;17.55;15.03;17.75;15.91;17.71;19.49;15.7;17.22;21.93;27.05;28.3;16.79;17.66;19.84;15.14;18.02;23.26;23.99;27.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;13;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;10;12;13;9;9;13;7;10;8;9;9 12;14;7;11;5;8;6;8;12;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;8;12;6;9;7;8;8 12;14;7;11;5;8;6;8;12;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;8;12;6;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_D:TYR.7-.;5AN1_D:TRP.8-.;5AN1_D:THR.10-.;5AN1_D:ARG.11-.;5AN1_D:ALA.12-.;5AN1_D:LEU.13-.;5AN1_D:CYS.14-.;5AN1_D:ILE.17-.;5AN1_D:TYR.33-.;5AN1_D:LYS.43-.;5AN1_D:TRP.46-.;5AN1_D:LEU.47-.;5AN1_D:LYS.50-.;5AN1_D:PHE.51-.;5AN1_D:PRO.58-.;5AN1_D:ASN.59-.;5AN1_D:LEU.60-.;5AN1_D:PRO.61-.;5AN1_D:TYR.62-.;5AN1_D:THR.71-.;5AN1_D:GLN.72-.;5AN1_D:SER.73-.;5AN1_D:LYS.74-.;5AN1_D:ALA.75-.;5AN1_D:ILE.76-.;5AN1_D:THR.105-.;5AN1_D:GLU.109-.;5AN1_D:PHE.112-.;5AN1_D:TYR.116-.;5AN1_D:ILE.206-.;5AN1_D:ASN.208-.;5AN1_D:TYR.210-.;5AN1_E:CYS.102-.;5AN1_E:GLN.103-.;5AN1_E:THR.105-.;5AN1_E:ASP.106-.;5AN1_E:MET.107-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 14.06;20.18;17.05;20.97;18.09;23.1;28.91;32.88;38.43;27.4;27.21;30.88;25.28;28.58;35.23;35.49;41.34;35.77;35.98;31.27 14.0600004196167;20.18000030517578;17.049999237060547;20.969999313354492;18.09000015258789;23.100000381469727;28.90999984741211;32.880001068115234;38.43000030517578;27.399999618530273;27.21000099182129;30.8799991607666;25.280000686645508;28.579999923706055;35.22999954223633;35.4900016784668;41.34000015258789;35.77000045776367;35.980003356933594;31.270000457763672 18.75;18.875;17.760000228881836;17.59000015258789;17.44999885559082;19.81999969482422;19.6200008392334;20.710000038146973;22.110000610351562;20.18000030517578;20.489999771118164;21.43000030517578;21.479999542236328;19.77500057220459;18.84999942779541;21.75;22.079999923706055;22.44999885559082;21.755000114440918;22.8799991607666 False 20.0 20.0 0.0 0.8794045448303223 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_L 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__1__1.D_1.E__1.L 5an1 1 artifact 22 12 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.L D 2 5an1__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 -5.691750000000001;-57.0712;-58.019850000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 12 1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.T D 3 1.D_60_58;1.D_43_41;1.D_74_72;1.D_59_57;1.D_72_70;1.D_73_71;1.D_50_48;1.E_106_105 1.D_7_5;1.D_8_6;1.D_12_10;1.D_13_11;1.D_43_41;1.D_46_44;1.D_47_45;1.D_50_48;1.D_58_56;1.D_59_57;1.D_60_58;1.D_61_59;1.D_71_69;1.D_72_70;1.D_73_71;1.D_74_72;1.D_112_110;1.D_116_114;1.D_208_206;1.D_210_208;1.E_102_101;1.E_106_105 15.0 1.74 18.0 2.17 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2'] ['677', '843'] ['118.35', '59.92'] ['49.02', '35.71'] ['0.28', '12.29'] ['4.14', '0.00'] ['-25.99', '39.92'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.11', '4.82'] ['1.42', '1.44'] ['O12,C1,O11', 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True 0.068;0.088;0.057;0.074;0.103;0.095;0.093;0.109;0.098;0.126;0.07;0.085;0.105;0.12;0.122;0.12;0.115;0.097;0.087;0.077;0.106;0.086;0.105;0.08;0.07;0.081;0.079;0.064;0.102;0.087;0.077;0.152;0.108;0.073;0.092;0.086 -0.856;-0.818;-1.155;-0.89;-0.311;-0.439;-0.49;-0.567;-0.336;-0.05;-0.81;-0.883;-0.377;-0.574;0.178;-0.171;-0.642;-0.481;-0.546;-0.825;-0.454;-0.564;-0.268;-0.73;-1.085;-0.703;-1.136;-0.968;-0.535;-0.601;-0.789;-0.057;-0.254;-0.945;-0.587;-0.67 0.976;0.962;0.98;0.957;0.898;0.945;0.916;0.931;0.945;0.931;0.972;0.952;0.909;0.888;0.904;0.892;0.939;0.95;0.944;0.941;0.918;0.931;0.912;0.969;0.97;0.96;0.961;0.969;0.967;0.97;0.962;0.879;0.953;0.964;0.935;0.942 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;9;13;15;8;12;6;9;7;9;8;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13 6;9;7;8;12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 6;9;7;8;12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_D:CYS.102-.;5AN1_D:GLN.103-.;5AN1_D:THR.105-.;5AN1_D:ASP.106-.;5AN1_E:TYR.7-.;5AN1_E:TRP.8-.;5AN1_E:THR.10-.;5AN1_E:ARG.11-.;5AN1_E:ALA.12-.;5AN1_E:LEU.13-.;5AN1_E:CYS.14-.;5AN1_E:ILE.17-.;5AN1_E:VAL.35-.;5AN1_E:LYS.43-.;5AN1_E:TRP.46-.;5AN1_E:LEU.47-.;5AN1_E:LYS.50-.;5AN1_E:PHE.51-.;5AN1_E:PRO.58-.;5AN1_E:ASN.59-.;5AN1_E:LEU.60-.;5AN1_E:PRO.61-.;5AN1_E:TYR.62-.;5AN1_E:THR.71-.;5AN1_E:GLN.72-.;5AN1_E:SER.73-.;5AN1_E:LYS.74-.;5AN1_E:ALA.75-.;5AN1_E:ILE.76-.;5AN1_E:THR.105-.;5AN1_E:HIS.108-.;5AN1_E:GLU.109-.;5AN1_E:PHE.112-.;5AN1_E:TYR.116-.;5AN1_E:ASN.208-.;5AN1_E:TYR.210-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 20.57;21.3;17.03;21.4;18.35;22.66;17.96;26.43;30.5;25.07;31.48;28.8;26.66;29.72;34.18;24.6;18.45;32.96;44.84;28.88 20.56999969482422;21.299999237060547;17.030000686645508;21.399999618530273;18.349998474121094;22.65999984741211;17.959999084472656;26.43000030517578;30.5;25.06999969482422;31.479999542236328;28.799999237060547;26.65999984741211;29.720001220703125;34.18000030517578;24.600000381469727;18.44999885559082;32.96000289916992;44.84000015258789;28.8799991607666 18.959999084472656;20.270000457763672;20.324999809265137;19.469999313354492;20.309999465942383;20.720001220703125;21.399999618530273;22.940000534057617;24.600000381469727;22.940000534057617;23.074999809265137;24.80500030517578;25.289999961853027;23.299999237060547;23.299999237060547;25.200000762939453;25.375;26.489999771118164;26.489999771118164;26.71000099182129 False 20.0 20.0 0.0 0.826934814453125 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_M 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__1__1.D_1.E__1.M 5an1 1 artifact 22 17 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.M E 2 5an1__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -25.1477;-47.46035;-55.92679999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 17 1.D_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.E_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.E_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.E_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_74_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D;1.E D;E 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.U;1.T E;D 3;3 1.E_46_45;1.E_74_73;1.E_59_58;1.E_50_49;1.E_60_59;1.E_72_71;1.E_43_42;1.E_73_72;1.D_106_104 1.D_102_100;1.D_106_104;1.E_7_6;1.E_8_7;1.E_12_11;1.E_13_12;1.E_43_42;1.E_46_45;1.E_47_46;1.E_50_49;1.E_58_57;1.E_59_58;1.E_60_59;1.E_61_60;1.E_71_70;1.E_72_71;1.E_73_72;1.E_74_73;1.E_109_108;1.E_112_111;1.E_116_115;1.E_210_209 15.0 1.67 18.0 1.31 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.90', '4.35'] ['1.42', '1.43'] ['O12,C1,O11', 'CG1,CD1,N2', 'CA2,C2,N3'] ['7200', '471', '366'] ['124.09', '115.83', '116.54'] ['2.27', '1.73', '2.02'] ['0.03', '0.08', '0.03'] ['-2.06', '2.23', '2.21'] ['119.41', '119.71', '121.00'] Pass GSH -695879 75 5AN1__J__GSH 0.947 0.089 25.65 1.0 20.0 1.0 B 1220.0 J 2.0 . True 0.079;0.097;0.089;0.08;0.067;0.12;0.061;0.092;0.094;0.077;0.088;0.097;0.091;0.102;0.1;0.086;0.078;0.092;0.102;0.068;0.071;0.087;0.081;0.084;0.078;0.073;0.147;0.079;0.088;0.078;0.068;0.083;0.076;0.116;0.084;0.099 -0.818;-0.394;-0.564;-0.996;-0.913;-0.171;-1.016;-0.74;-0.599;-1.163;-0.6;-0.635;-0.971;-0.378;-0.319;-0.683;-1.018;-0.459;-0.332;-0.952;-1.07;-0.6;-1.108;-0.597;-1.027;-0.86;-0.125;-0.853;-0.628;-1.027;-0.968;-0.734;-0.673;-0.402;-0.656;-0.51 0.941;0.939;0.946;0.959;0.961;0.926;0.979;0.958;0.93;0.941;0.956;0.941;0.945;0.931;0.93;0.96;0.947;0.927;0.935;0.963;0.968;0.947;0.952;0.949;0.971;0.97;0.914;0.969;0.947;0.962;0.958;0.962;0.97;0.892;0.965;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.04;19.11;18.71;21.14;16.33;16.8;13.13;16.9;15.15;16.47;21.01;18.64;16.54;16.51;20.24;14.74;17.38;17.24;19.13;21.23;17.82;18.87;23.0;20.64;24.45;22.48;20.05;20.5;13.31;18.6;14.29;15.58;12.8;16.37;11.57;13.32;14.93;14.3;13.83;16.06;12.54;20.67;13.04;16.44;12.22;16.48;14.98;16.63;15.85;12.55;14.96;15.32;12.87;17.24;20.2;22.64;23.72;16.99;15.6;9.19;11.58;16.6;20.25;15.05;9.28;11.8;14.72;11.01;9.62;13.72;11.54;16.5;24.31;25.61;24.31;24.45;21.74;16.91;22.58;25.39;23.78;17.87;21.75;23.31;26.38;24.99;16.4;14.64;15.1;18.54;20.46;15.88;18.28;19.58;15.26;20.72;19.83;15.17;17.63;18.42;13.98;20.55;22.24;24.61;27.21;25.04;23.24;27.68;20.25;21.83;25.4;25.33;16.33;19.68;22.99;16.56;27.01;20.75;19.35;21.34;23.86;29.02;23.76;23.52;20.36;25.76;25.89;23.47;26.82;19.46;22.04;17.59;14.88;19.48;25.14;21.81;20.16;17.61;19.58;14.76;13.23;22.75;20.73;23.52;16.14;14.14;16.87;20.59;14.25;21.4;16.15;15.9;18.65;14.4;13.24;16.89;12.93;12.35;12.25;12.84;18.44;16.89;17.87;17.66;21.3;22.17;17.64;16.3;16.49;17.3;16.62;18.88;21.18;16.06;14.52;15.82;17.67;17.98;16.03;17.06;13.82;12.8;18.26;21.85;22.48;20.68;15.83;14.2;11.45;15.28;12.78;14.8;13.84;13.61;16.79;18.89;15.95;15.0;18.02;12.82;13.88;10.26;15.2;17.07;11.61;13.7;15.75;12.19;11.15;12.33;7.89;11.61;13.04;14.74;10.11;11.23;9.4;12.72;13.63;13.37;16.17;16.38;14.9;16.62;14.2;14.53;17.53;29.47;38.38;40.46;45.86;12.76;10.08;14.43;14.42;10.48;13.35;11.01;14.51;11.12;13.75;14.05;11.47;14.33;23.71;22.96;11.25;14.37;14.15;15.25;9.33;15.91;13.55;13.77;19.52;13.65;13.17;17.32;17.72;14.54;16.95;20.19;18.17;16.15;19.1;16.25;18.69;23.27;23.17;17.94;17.02;16.24;14.4;17.36;12.27;19.97;16.15;15.58;16.79;18.74;19.51;21.34;13.06;17.19;13.58;9.51;19.44;19.44;14.51;16.14;12.16;15.71;14.65;16.06;22.38;21.93;22.44;13.37;13.03;13.54;16.1;16.78;15.29;20.18;11.01;14.37;17.09;17.22;15.36;14.91;20.05;20.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;10;12;13;9;9;13;7;10;8;9 12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;8;12;6;9;7;8 12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;8;12;6;9;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_B:TYR.7-.;5AN1_B:TRP.8-.;5AN1_B:THR.10-.;5AN1_B:ARG.11-.;5AN1_B:ALA.12-.;5AN1_B:LEU.13-.;5AN1_B:CYS.14-.;5AN1_B:ILE.17-.;5AN1_B:VAL.35-.;5AN1_B:LYS.43-.;5AN1_B:TRP.46-.;5AN1_B:LEU.47-.;5AN1_B:LYS.50-.;5AN1_B:PHE.51-.;5AN1_B:PRO.58-.;5AN1_B:ASN.59-.;5AN1_B:LEU.60-.;5AN1_B:PRO.61-.;5AN1_B:TYR.62-.;5AN1_B:THR.71-.;5AN1_B:GLN.72-.;5AN1_B:SER.73-.;5AN1_B:LYS.74-.;5AN1_B:ALA.75-.;5AN1_B:ILE.76-.;5AN1_B:THR.105-.;5AN1_B:GLU.109-.;5AN1_B:PHE.112-.;5AN1_B:TYR.116-.;5AN1_B:ILE.206-.;5AN1_B:ASN.208-.;5AN1_B:TYR.210-.;5AN1_G:CYS.102-.;5AN1_G:GLN.103-.;5AN1_G:THR.105-.;5AN1_G:ASP.106-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 16.73;21.8;20.2;20.18;15.91;23.69;26.18;25.9;23.55;24.37;29.28;21.56;20.54;33.01;37.12;25.05;30.53;32.38;34.48;30.52 16.73000144958496;21.799999237060547;20.200000762939453;20.18000030517578;15.90999984741211;23.690000534057617;26.18000030517578;25.899999618530273;23.549999237060547;24.369998931884766;29.280000686645508;21.559999465942383;20.540000915527344;33.0099983215332;37.119998931884766;25.049999237060547;30.530000686645508;32.380001068115234;34.480003356933594;30.520000457763672 17.96500015258789;18.260000228881836;17.125;16.790000915527344;16.889999389648438;20.18000030517578;20.200000762939453;20.200000762939453;21.550000190734863;20.190000534057617;20.200000762939453;20.3700008392334;20.64000129699707;18.645000457763672;17.240001678466797;20.540000915527344;20.720001220703125;20.99000072479248;21.479999542236328;21.240001678466797 False 20.0 20.0 0.0 0.8633050918579102 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_J 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__2__1.B_1.G__1.J 5an1 2 artifact 23 18 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.J B 2 5an1__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -26.02585;1.5534500000000002;-25.301599999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 18 1.B_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_106_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.R B 3 1.B_60_59;1.B_43_42;1.B_74_73;1.B_59_58;1.B_72_71;1.B_46_45;1.B_13_12;1.B_73_72;1.B_50_49;1.G_106_104 1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_43_42;1.B_46_45;1.B_47_46;1.B_50_49;1.B_58_57;1.B_59_58;1.B_60_59;1.B_61_60;1.B_71_70;1.B_72_71;1.B_73_72;1.B_74_73;1.B_109_108;1.B_112_111;1.B_116_115;1.B_208_207;1.B_210_209;1.G_102_100;1.G_106_104 15.0 1.59 18.0 1.36 23.0 ['N1,CA1,CB1,CG1'] ['42'] ['68.04'] ['31.14'] ['4.66'] ['2.38'] ['-153.53'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.33', '3.68'] ['1.43', '1.41'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'O2,C2,N3'] ['639', '29', '471', '1637'] ['113.38', '113.84', '115.83', '122.99'] ['3.41', '2.33', '1.73', '2.15'] ['0.14', '0.73', '0.05', '0.04'] ['2.08', '-2.07', '2.87', '-2.03'] ['120.45', '109.01', '120.80', '118.64'] Pass GSH -695880 76 5AN1__O__GSH 0.949 0.086 23.39 1.0 20.0 1.0 G 1220.0 O 2.0 . True 0.072;0.12;0.073;0.075;0.098;0.089;0.074;0.088;0.073;0.069;0.079;0.108;0.089;0.097;0.114;0.1;0.081;0.09;0.073;0.096;0.086;0.055;0.096;0.074;0.088;0.069;0.069;0.081;0.095;0.084;0.101;0.124;0.099;0.097;0.084;0.087 -0.764;-0.343;-0.86;-0.875;-0.416;-0.577;-0.841;-0.877;-0.801;-0.833;-1.006;-0.317;-0.999;-0.394;-0.292;-0.848;-0.812;-0.626;-0.792;-0.524;-0.857;-1.107;-0.459;-0.841;-0.818;-0.908;-1.273;-0.652;-0.678;-0.656;-0.387;-0.438;-0.44;-0.438;-0.714;-0.649 0.97;0.918;0.97;0.973;0.937;0.95;0.955;0.95;0.963;0.971;0.936;0.925;0.937;0.931;0.912;0.937;0.942;0.96;0.958;0.948;0.944;0.971;0.947;0.968;0.945;0.973;0.971;0.944;0.952;0.965;0.935;0.898;0.946;0.923;0.963;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.99;9.06;11.3;12.22;9.4;15.61;12.08;12.86;14.45;10.59;9.05;16.71;16.35;20.06;19.38;11.23;9.4;12.72;13.63;13.37;16.17;16.38;11.66;14.69;14.23;10.47;18.08;18.8;20.14;20.3;13.02;14.97;22.79;19.02;15.72;18.82;19.04;16.21;20.0;16.73;22.12;17.86;18.6;14.51;18.77;21.09;18.14;17.18;17.77;16.73;16.33;15.38;16.86;16.09;22.65;27.0;18.26;19.6;20.01;19.99;16.38;17.57;14.91;15.93;17.41;19.27;18.71;17.49;15.18;19.53;23.98;26.17;23.91;21.49;16.42;14.91;19.26;19.72;18.92;18.05;21.49;19.85;22.52;17.59;22.37;17.06;20.8;17.88;19.34;15.63;18.05;13.68;16.45;21.87;23.03;27.33;20.15;23.31;19.46;20.8;25.4;25.99;25.58;24.73;21.99;16.38;16.12;21.91;16.5;25.29;22.38;16.77;20.07;21.18;20.98;22.35;22.56;14.97;17.72;20.41;14.0;17.79;19.24;18.79;21.67;24.19;26.11;21.81;23.03;23.53;24.0;28.63;21.28;16.52;16.2;21.76;17.57;22.17;19.16;23.75;20.7;22.38;32.03;24.54;24.67;19.98;21.63;27.31;16.8;26.97;25.83;13.14;15.28;16.61;17.75;11.46;13.18;14.98;23.01;14.06;17.68;8.55;16.92;14.27;16.14;17.94;17.89;20.12;15.08;13.66;16.3;15.14;14.65;15.98;15.64;21.95;20.9;16.28;12.95;15.12;17.78;10.9;15.71;17.12;18.49;18.28;13.08;18.66;15.07;14.06;15.29;13.22;17.34;13.33;20.78;20.23;15.37;18.4;18.01;19.93;22.59;20.33;19.75;17.67;19.77;15.91;15.35;19.98;18.74;14.01;13.12;14.58;15.06;11.59;13.19;13.6;11.5;15.35;12.15;15.94;11.4;15.19;13.05;15.35;16.56;17.8;12.24;11.25;11.81;12.95;14.23;18.32;19.29;18.24;17.84;10.32;12.3;16.83;14.84;15.72;16.45;15.57;14.09;15.8;17.65;9.61;20.27;17.22;13.37;13.03;13.54;16.1;16.78;15.29;20.18;14.86;18.45;17.42;17.82;16.37;16.34;14.84;15.06;18.62;17.53;17.57;14.5;13.74;16.27;19.64;27.15;35.83;32.49;37.54;13.96;14.73;18.65;16.36;16.51;22.23;17.21;24.91;22.94;19.57;22.4;16.79;16.93;21.69;21.02;21.42;21.24;18.09;17.68;22.97;16.79;26.7;23.11;19.19;21.73;20.75;20.56;21.94;21.89;25.66;20.34;20.64;21.02;16.84;20.99;16.49;21.44;19.61;20.59;21.94;15.85;18.08;18.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;9;13;15;8;12;6;7;9;8;10;15;9;10;12;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13 6;9;7;8;12;14;7;11;5;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 6;9;7;8;12;14;7;11;5;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_B:CYS.102-.;5AN1_B:GLN.103-.;5AN1_B:THR.105-.;5AN1_B:ASP.106-.;5AN1_G:TYR.7-.;5AN1_G:TRP.8-.;5AN1_G:THR.10-.;5AN1_G:ARG.11-.;5AN1_G:ALA.12-.;5AN1_G:CYS.14-.;5AN1_G:ILE.17-.;5AN1_G:VAL.35-.;5AN1_G:LYS.43-.;5AN1_G:TRP.46-.;5AN1_G:LEU.47-.;5AN1_G:LYS.50-.;5AN1_G:PHE.51-.;5AN1_G:PHE.57-.;5AN1_G:PRO.58-.;5AN1_G:ASN.59-.;5AN1_G:LEU.60-.;5AN1_G:PRO.61-.;5AN1_G:TYR.62-.;5AN1_G:THR.71-.;5AN1_G:GLN.72-.;5AN1_G:SER.73-.;5AN1_G:LYS.74-.;5AN1_G:ALA.75-.;5AN1_G:ILE.76-.;5AN1_G:THR.105-.;5AN1_G:HIS.108-.;5AN1_G:GLU.109-.;5AN1_G:PHE.112-.;5AN1_G:TYR.116-.;5AN1_G:ASN.208-.;5AN1_G:TYR.210-. 0.0 0.0 1.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 17.23;19.33;17.11;15.91;20.81;18.07;20.04;23.81;26.59;24.5;21.6;25.47;27.13;23.04;32.19;19.18;23.55;31.01;26.68;34.55 17.23000144958496;19.329999923706055;17.110000610351562;15.90999984741211;20.809999465942383;18.06999969482422;20.040000915527344;23.809999465942383;26.59000015258789;24.5;21.600000381469727;25.469999313354492;27.130001068115234;23.040000915527344;32.189998626708984;19.18000030517578;23.549999237060547;31.010000228881836;26.68000030517578;34.54999923706055 16.780000686645508;17.81999969482422;17.780000686645508;17.110000610351562;17.225001335144043;19.255000114440918;18.770000457763672;20.0;22.1200008392334;18.920000076293945;20.0;19.100000381469727;20.799999237060547;20.020000457763672;19.56999969482422;18.739999771118164;19.100000381469727;20.65499973297119;21.18000030517578;20.9399995803833 False 20.0 20.0 0.0 0.5767476558685303 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_O 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__2__1.G__1.O 5an1 2 artifact 22 16 1.G G 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.O G 2 5an1__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -45.2626;-8.44425;-27.3933 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 22 16 1.G_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.G_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.G_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_74_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.G_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.G_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.G B;G 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.W;1.R G;B 3;3 1.G_74_72;1.G_59_57;1.G_50_48;1.G_60_58;1.G_43_41;1.G_72_70;1.G_73_71 1.B_102_101;1.B_106_105;1.G_7_5;1.G_8_6;1.G_12_10;1.G_13_11;1.G_43_41;1.G_46_44;1.G_47_45;1.G_50_48;1.G_58_56;1.G_59_57;1.G_60_58;1.G_61_59;1.G_71_69;1.G_72_70;1.G_73_71;1.G_74_72;1.G_109_107;1.G_112_110;1.G_116_114;1.G_210_208 15.0 1.6 18.0 1.55 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['28.17'] ['18.57'] ['7.28'] ['2.56'] ['-39.22'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.24', '3.71'] ['1.43', '1.41'] ['O12,C1,O11', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '471', '34', '303'] ['124.09', '115.83', '114.19', '112.74'] ['2.27', '1.73', '1.12', '3.47'] ['0.00', '0.08', '2.25', '0.11'] ['-2.17', '2.47', '-4.76', '2.03'] ['119.17', '120.12', '108.84', '119.79'] ['SG2'] ['2.43'] ['0.59'] ['60'] Pass GSH -695881 77 5AN1__K__GSH__A 0.881 0.151 22.75 1.0 40.0 1.0 C 1220.0 K 2.0 . A True 0.082;0.09;0.071;0.075;0.062;0.102;0.072;0.083;0.092;0.086;0.087;0.111;0.077;0.088;0.074;0.073;0.079;0.097;0.052;0.08;0.082;0.064;0.084;0.079;0.072;0.133;0.092;0.07;0.086;0.096;0.139;0.072;0.071;0.08;0.078;0.113 -0.755;-0.554;-0.896;-1.069;-1.006;-0.534;-0.764;-0.924;-0.639;-1.04;-0.622;-0.697;-0.722;-0.651;-1.099;-0.792;-0.818;-0.416;-1.352;-0.72;-1.095;-0.968;-0.904;-0.749;-0.873;-0.315;-0.585;-0.915;-0.619;-0.459;-0.234;-1.15;-0.787;-0.778;-0.839;-0.058 0.951;0.956;0.96;0.966;0.978;0.945;0.98;0.96;0.945;0.945;0.936;0.927;0.936;0.952;0.961;0.96;0.962;0.952;0.98;0.974;0.962;0.968;0.977;0.967;0.965;0.923;0.952;0.964;0.962;0.95;0.887;0.97;0.975;0.946;0.944;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.01;17.84;16.93;14.4;13.73;12.75;14.34;13.23;9.85;14.32;17.39;17.67;14.41;13.27;16.13;14.4;17.07;18.01;17.15;16.79;14.57;18.12;18.97;20.19;17.62;18.32;16.9;18.78;10.44;14.73;14.64;17.01;15.0;10.62;8.75;13.17;15.3;10.71;11.55;17.37;12.14;15.42;10.21;15.5;12.04;17.43;12.19;14.08;14.15;15.0;14.73;17.16;15.65;20.15;16.47;21.0;24.86;14.26;17.82;10.2;13.15;16.37;22.48;14.28;8.58;9.28;12.36;11.88;12.25;12.03;11.36;14.77;17.93;18.72;18.96;21.22;14.28;9.06;22.64;21.02;24.29;18.29;20.8;14.88;15.12;17.77;17.29;19.91;18.03;22.1;20.11;15.43;18.9;18.43;17.15;18.1;18.76;14.37;19.05;16.06;19.66;23.17;25.44;21.43;21.92;19.17;22.74;21.47;25.84;22.6;18.24;19.75;20.84;20.76;22.07;18.49;22.78;17.24;15.0;17.63;15.3;15.86;20.35;19.53;19.76;18.84;13.2;16.8;15.03;18.29;19.4;21.89;21.0;14.32;12.53;15.05;15.13;14.11;9.89;12.66;15.96;13.92;16.42;16.02;16.19;20.4;17.16;17.14;19.36;17.42;18.17;15.77;14.56;17.01;12.81;13.35;16.6;15.17;11.24;17.38;11.72;15.05;12.81;17.43;14.74;18.73;21.6;17.62;12.99;12.46;10.93;11.19;16.23;12.19;12.81;11.57;14.59;10.61;14.22;15.44;11.1;10.73;13.36;15.26;11.34;14.89;13.99;13.41;15.83;13.31;15.11;12.03;11.43;15.87;9.74;13.99;11.04;12.08;14.27;10.22;14.33;12.66;19.76;12.51;12.9;10.55;12.7;14.02;15.67;13.09;12.5;14.83;16.76;10.98;9.0;11.2;11.33;18.3;23.89;31.69;30.1;31.27;10.9;13.34;14.36;14.82;11.46;18.93;18.44;21.38;17.49;17.54;18.5;11.31;17.6;13.66;17.99;18.7;22.2;19.19;12.22;16.25;17.02;14.85;18.3;12.31;13.87;11.74;18.79;20.95;19.86;11.8;15.5;14.71;15.94;18.3;18.98;15.72;14.58;18.64;24.75;25.47;27.97;27.55;31.76;46.38;47.43;48.38;16.58;11.44;13.93;17.76;16.29;16.37;12.14;15.94;16.12;11.58;18.02;12.54;11.51;16.58;16.09;16.69;14.89;15.17;19.01;18.33;23.68;15.77;17.69;20.32;19.41;16.65;16.7;17.6;17.3;17.38;17.77;12.98;18.73;15.36;17.94;14.15;16.27;15.76;11.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;10;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;8;8;13;10;9;7;9;13;6 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_C:TYR.7-.;5AN1_C:TRP.8-.;5AN1_C:THR.10-.;5AN1_C:ARG.11-.;5AN1_C:ALA.12-.;5AN1_C:LEU.13-.;5AN1_C:CYS.14-.;5AN1_C:ILE.17-.;5AN1_C:VAL.35-.;5AN1_C:LYS.43-.;5AN1_C:TRP.46-.;5AN1_C:LYS.50-.;5AN1_C:PRO.58-.;5AN1_C:ASN.59-.;5AN1_C:LEU.60-.;5AN1_C:PRO.61-.;5AN1_C:TYR.62-.;5AN1_C:THR.71-.;5AN1_C:GLN.72-.;5AN1_C:SER.73-.;5AN1_C:LYS.74-.;5AN1_C:ALA.75-.;5AN1_C:ILE.76-.;5AN1_C:THR.105-.;5AN1_C:HIS.108-.;5AN1_C:GLU.109-.;5AN1_C:PHE.112-.;5AN1_C:THR.113-.;5AN1_C:THR.115-.;5AN1_C:TYR.116-.;5AN1_C:GLU.117-.;5AN1_C:ILE.206-.;5AN1_C:CYS.207-.;5AN1_C:ASN.208-.;5AN1_C:TYR.210-.;5AN1_C:ALA.211-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 20.0 False 18.15;21.18;19.78;16.54;18.37;20.25;22.83;23.23;23.64;23.59;23.11;23.45;21.33;26.55;19.3;27.37;26.37;27.25;25.44;28.03 18.149999618530273;21.18000030517578;19.780000686645508;16.540000915527344;18.369998931884766;20.25;22.829999923706055;23.23000144958496;23.64000129699707;23.59000015258789;23.110000610351562;23.44999885559082;21.329999923706055;26.549999237060547;19.299999237060547;27.369998931884766;26.369998931884766;27.25;25.440000534057617;28.030000686645508 17.52500057220459;16.90499973297119;16.540000915527344;15.84000015258789;15.860000610351562;18.149999618530273;18.329999923706055;18.84000015258789;20.199999809265137;18.110000610351562;18.299999237060547;18.295000076293945;17.540000915527344;18.73000144958496;18.324999809265137;18.295000076293945;18.954999923706055;18.210000038146973;18.329999923706055;17.71500015258789 False 20.0 20.0 0.0 0.8638961315155029 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_K 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__3__1.C__1.K 5an1 3 artifact 20 10 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.K C 2 5an1__3__1.K 1 K GSH SMALLMOLECULE cofactor 11 -4.553700000000001;-55.28455;-6.524749999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 10 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_7_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_74_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S C 3 1.C_60_58;1.C_74_72;1.C_7_5;1.C_72_70;1.C_73_71 1.C_7_5;1.C_8_6;1.C_12_10;1.C_13_11;1.C_43_41;1.C_46_44;1.C_59_57;1.C_60_58;1.C_61_59;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_109_107;1.C_112_110;1.C_116_114;1.C_208_206;1.C_210_208;2.F_102_101;2.F_106_105 15.0 1.77 18.0 2.71 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '89', '89', '117', '116', '1178', '1624', '285'] ['59.95', '47.59', '97.78', '95.71', '46.10', '60.09', '170.75', '172.72', '116.01'] ['19.61', '16.35', '33.69', '35.04', '7.02', '7.64', '10.47', '9.13', '49.22'] ['20.09', '4.55', '17.93', '17.15', '29.66', '43.47', '2.57', '1.34', '1.74'] ['0.00', '2.13', '0.00', '0.00', '0.00', '0.00', '0.25', '0.18', '3.51'] ['-138.09', '100.10', '-163.80', '17.61', '-110.17', '121.75', '-2.21', '179.14', '150.47'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.44', '4.48'] ['1.43', '1.43'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['2669', '471', '85', '366', '1637', '34', '655', '241'] ['122.02', '115.83', '109.76', '116.54', '122.99', '114.19', '121.37', '113.06'] ['1.83', '1.73', '2.06', '2.02', '2.15', '1.12', '2.48', '3.08'] ['0.00', '0.08', '1.99', '5.53', '0.08', '1.63', '0.07', '1.87'] ['-2.36', '2.57', '4.58', '7.35', '-5.11', '-4.21', '3.57', '-2.44'] ['117.70', '120.28', '119.22', '131.37', '112.02', '109.46', '130.21', '105.53'] ['HA32', 'HB22'] ['1.72', '1.72'] ['0.70', '0.70'] ['35', '35'] Pass GSH -695882 78 5AN1__K__GSH__B 0.881 0.151 22.75 1.0 40.0 1.0 C 1220.0 K 2.0 . B False 0.082;0.09;0.071;0.075;0.062;0.102;0.072;0.083;0.092;0.086;0.087;0.111;0.077;0.088;0.074;0.073;0.079;0.097;0.052;0.08;0.082;0.064;0.084;0.079;0.072;0.133;0.092;0.07;0.086;0.096;0.139;0.072;0.071;0.08;0.078;0.113 -0.755;-0.554;-0.896;-1.069;-1.006;-0.534;-0.764;-0.924;-0.639;-1.04;-0.622;-0.697;-0.722;-0.651;-1.099;-0.792;-0.818;-0.416;-1.352;-0.72;-1.095;-0.968;-0.904;-0.749;-0.873;-0.315;-0.585;-0.915;-0.619;-0.459;-0.234;-1.15;-0.787;-0.778;-0.839;-0.058 0.951;0.956;0.96;0.966;0.978;0.945;0.98;0.96;0.945;0.945;0.936;0.927;0.936;0.952;0.961;0.96;0.962;0.952;0.98;0.974;0.962;0.968;0.977;0.967;0.965;0.923;0.952;0.964;0.962;0.95;0.887;0.97;0.975;0.946;0.944;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.01;17.84;16.93;14.4;13.73;12.75;14.34;13.23;9.85;14.32;17.39;17.67;14.41;13.27;16.13;14.4;17.07;18.01;17.15;16.79;14.57;18.12;18.97;20.19;17.62;18.32;16.9;18.78;10.44;14.73;14.64;17.01;15.0;10.62;8.75;13.17;15.3;10.71;11.55;17.37;12.14;15.42;10.21;15.5;12.04;17.43;12.19;14.08;14.15;15.0;14.73;17.16;15.65;20.15;16.47;21.0;24.86;14.26;17.82;10.2;13.15;16.37;22.48;14.28;8.58;9.28;12.36;11.88;12.25;12.03;11.36;14.77;17.93;18.72;18.96;21.22;14.28;9.06;22.64;21.02;24.29;18.29;20.8;14.88;15.12;17.77;17.29;19.91;18.03;22.1;20.11;15.43;18.9;18.43;17.15;18.1;18.76;14.37;19.05;16.06;19.66;23.17;25.44;21.43;21.92;19.17;22.74;21.47;25.84;22.6;18.24;19.75;20.84;20.76;22.07;18.49;22.78;17.24;15.0;17.63;15.3;15.86;20.35;19.53;19.76;18.84;13.2;16.8;15.03;18.29;19.4;21.89;21.0;14.32;12.53;15.05;15.13;14.11;9.89;12.66;15.96;13.92;16.42;16.02;16.19;20.4;17.16;17.14;19.36;17.42;18.17;15.77;14.56;17.01;12.81;13.35;16.6;15.17;11.24;17.38;11.72;15.05;12.81;17.43;14.74;18.73;21.6;17.62;12.99;12.46;10.93;11.19;16.23;12.19;12.81;11.57;14.59;10.61;14.22;15.44;11.1;10.73;13.36;15.26;11.34;14.89;13.99;13.41;15.83;13.31;15.11;12.03;11.43;15.87;9.74;13.99;11.04;12.08;14.27;10.22;14.33;12.66;19.76;12.51;12.9;10.55;12.7;14.02;15.67;13.09;12.5;14.83;16.76;10.98;9.0;11.2;11.33;18.3;23.89;31.69;30.1;31.27;10.9;13.34;14.36;14.82;11.46;18.93;18.44;21.38;17.49;17.54;18.5;11.31;17.6;13.66;17.99;18.7;22.2;19.19;12.22;16.25;17.02;14.85;18.3;12.31;13.87;11.74;18.79;20.95;19.86;11.8;15.5;14.71;15.94;18.3;18.98;15.72;14.58;18.64;24.75;25.47;27.97;27.55;31.76;46.38;47.43;48.38;16.58;11.44;13.93;17.76;16.29;16.37;12.14;15.94;16.12;11.58;18.02;12.54;11.51;16.58;16.09;16.69;14.89;15.17;19.01;18.33;23.68;15.77;17.69;20.32;19.41;16.65;16.7;17.6;17.3;17.38;17.77;12.98;18.73;15.36;17.94;14.15;16.27;15.76;11.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;10;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;8;8;13;10;9;7;9;13;6 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_C:TYR.7-.;5AN1_C:TRP.8-.;5AN1_C:THR.10-.;5AN1_C:ARG.11-.;5AN1_C:ALA.12-.;5AN1_C:LEU.13-.;5AN1_C:CYS.14-.;5AN1_C:ILE.17-.;5AN1_C:VAL.35-.;5AN1_C:LYS.43-.;5AN1_C:TRP.46-.;5AN1_C:LYS.50-.;5AN1_C:PRO.58-.;5AN1_C:ASN.59-.;5AN1_C:LEU.60-.;5AN1_C:PRO.61-.;5AN1_C:TYR.62-.;5AN1_C:THR.71-.;5AN1_C:GLN.72-.;5AN1_C:SER.73-.;5AN1_C:LYS.74-.;5AN1_C:ALA.75-.;5AN1_C:ILE.76-.;5AN1_C:THR.105-.;5AN1_C:HIS.108-.;5AN1_C:GLU.109-.;5AN1_C:PHE.112-.;5AN1_C:THR.113-.;5AN1_C:THR.115-.;5AN1_C:TYR.116-.;5AN1_C:GLU.117-.;5AN1_C:ILE.206-.;5AN1_C:CYS.207-.;5AN1_C:ASN.208-.;5AN1_C:TYR.210-.;5AN1_C:ALA.211-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 20.0 False 18.03;21.12;19.75;17.04;18.29;20.12;22.97;23.15;23.65;23.63;23.21;23.26;23.98;25.72;21.02;26.63;26.14;27.53;24.62;24.19 18.149999618530273;21.18000030517578;19.780000686645508;16.540000915527344;18.369998931884766;20.25;22.829999923706055;23.23000144958496;23.64000129699707;23.59000015258789;23.110000610351562;23.44999885559082;21.329999923706055;26.549999237060547;19.299999237060547;27.369998931884766;26.369998931884766;27.25;25.440000534057617;28.030000686645508 17.52500057220459;16.90499973297119;16.540000915527344;15.84000015258789;15.860000610351562;18.149999618530273;18.329999923706055;18.84000015258789;20.199999809265137;18.110000610351562;18.299999237060547;18.295000076293945;17.540000915527344;18.73000144958496;18.324999809265137;18.295000076293945;18.954999923706055;18.210000038146973;18.329999923706055;17.71500015258789 False 20.0 20.0 0.0 0.8503303527832031 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_K 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__3__1.C__1.K 5an1 3 artifact 20 10 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.K C 2 5an1__3__1.K 1 K GSH SMALLMOLECULE cofactor 11 -4.553700000000001;-55.28455;-6.524749999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 10 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_7_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_74_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S C 3 1.C_60_58;1.C_74_72;1.C_7_5;1.C_72_70;1.C_73_71 1.C_7_5;1.C_8_6;1.C_12_10;1.C_13_11;1.C_43_41;1.C_46_44;1.C_59_57;1.C_60_58;1.C_61_59;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_109_107;1.C_112_110;1.C_116_114;1.C_208_206;1.C_210_208;2.F_102_101;2.F_106_105 15.0 1.76 18.0 2.82 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '47', '3406', '3314', '89', '89', '1178', '1624'] ['57.47', '49.39', '55.65', '55.80', '85.16', '83.96', '172.33', '173.47'] ['16.57', '12.74', '26.16', '24.77', '33.69', '35.04', '10.47', '9.13'] ['24.84', '9.51', '0.27', '0.07', '5.31', '5.40', '4.15', '2.09'] ['0.00', '2.13', '4.17', '4.16', '1.12', '1.12', '0.25', '0.18'] ['-133.35', '105.07', '79.11', '-100.36', '-151.18', '29.35', '-0.63', '179.89'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.26', '4.51'] ['1.43', '1.43'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['2669', '471', '85', '3515', '366', '1637', '34', '655', '241'] ['122.02', '115.83', '109.76', '120.45', '116.54', '122.99', '114.19', '121.37', '113.06'] ['1.83', '1.73', '2.06', '2.10', '2.02', '2.15', '1.12', '2.48', '3.08'] ['0.02', '0.32', '1.83', '0.02', '5.51', '0.30', '3.81', '0.03', '1.11'] ['-2.07', '2.01', '4.51', '-2.50', '7.34', '-4.44', '-6.15', '3.89', '-2.20'] ['118.22', '119.32', '119.06', '115.19', '131.35', '113.46', '107.28', '131.00', '106.29'] Pass GSH -695883 79 5AN1__N__GSH 0.917 0.106 24.04 1.0 20.0 1.0 F 1220.0 N 2.0 . True 0.089;0.089;0.066;0.093;0.059;0.086;0.086;0.113;0.1;0.116;0.086;0.099;0.082;0.087;0.075;0.079;0.069;0.083;0.059;0.082;0.109;0.074;0.078;0.065;0.082;0.089;0.07;0.078;0.128;0.109;0.089;0.077;0.093 -0.607;-0.577;-0.989;-0.804;-1.061;-0.857;-0.444;-0.309;-0.478;-0.629;-0.645;-0.595;-1.095;-0.688;-0.936;-0.687;-0.952;-0.917;-1.037;-0.755;-0.194;-1.025;-0.754;-1.327;-0.634;-0.801;-0.915;-0.772;-0.383;-0.233;-0.607;-0.825;-0.522 0.944;0.945;0.959;0.923;0.965;0.963;0.972;0.91;0.928;0.913;0.948;0.935;0.949;0.961;0.967;0.956;0.973;0.952;0.968;0.947;0.958;0.97;0.952;0.966;0.946;0.953;0.974;0.97;0.868;0.945;0.958;0.952;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.94;16.3;20.3;15.73;17.21;21.71;17.94;19.19;16.0;19.79;21.41;15.93;21.05;17.95;23.38;22.63;16.24;16.85;18.2;16.98;19.75;14.99;20.81;19.36;23.36;24.13;18.93;19.04;21.61;19.26;19.04;16.36;14.37;14.25;16.6;20.13;18.73;13.45;15.5;19.35;22.35;20.69;23.03;17.99;16.53;16.4;17.91;20.77;16.73;17.64;19.17;20.6;15.57;23.67;17.59;18.38;18.15;19.29;20.74;19.38;19.48;17.33;22.95;14.48;19.33;20.62;17.39;12.41;16.86;15.83;14.72;23.48;27.53;22.15;19.62;22.53;21.66;21.84;27.65;27.37;28.38;26.4;30.15;27.82;24.42;27.79;23.03;25.37;21.24;23.45;27.04;24.73;28.19;26.95;24.97;20.62;21.94;24.42;19.71;19.43;22.48;21.0;27.76;25.17;29.22;24.6;30.64;25.33;29.46;24.53;24.22;18.88;16.17;25.46;22.4;23.76;26.33;25.54;23.38;24.01;26.94;23.6;25.96;24.06;28.13;26.56;25.77;27.57;30.78;18.51;12.69;16.26;16.17;12.93;11.16;10.99;15.81;10.94;17.55;9.5;18.88;17.96;23.02;19.1;15.77;20.14;17.21;16.6;19.34;17.88;17.29;16.53;20.95;18.43;20.31;19.41;16.05;14.32;14.52;16.89;17.25;17.16;18.21;16.32;13.82;16.11;11.39;12.31;12.98;13.95;16.26;14.97;19.83;19.26;14.26;15.84;18.78;18.61;18.39;17.95;15.1;19.41;15.49;16.6;11.04;18.17;13.27;11.36;14.48;12.12;14.65;11.21;13.71;11.59;12.13;16.46;13.78;14.7;9.82;15.23;14.55;15.04;16.43;15.74;13.45;9.15;14.2;15.99;14.32;15.33;14.22;16.65;14.89;12.68;17.23;16.94;11.72;13.76;14.41;11.87;15.34;14.93;17.52;13.36;11.24;12.13;15.1;10.79;14.3;16.73;12.72;15.47;16.72;15.54;15.88;21.97;16.45;16.62;15.94;12.75;13.57;15.44;13.69;20.88;22.54;18.77;19.28;19.9;27.67;30.18;28.61;26.24;14.62;16.98;19.82;22.11;16.28;19.88;17.71;24.21;21.87;22.61;22.42;16.45;20.2;25.48;24.75;22.68;20.79;21.18;21.33;21.16;21.56;20.4;19.32;16.26;18.84;20.0;19.25;18.22;24.25;22.84;27.5;20.18;19.1;17.2;19.92;18.23;20.2;23.9;28.16;25.95;26.76;25.46;22.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;9;10;12;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13 12;14;7;11;5;8;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 12;14;7;11;5;8;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_F:TYR.7-.;5AN1_F:TRP.8-.;5AN1_F:THR.10-.;5AN1_F:ARG.11-.;5AN1_F:ALA.12-.;5AN1_F:LEU.13-.;5AN1_F:CYS.14-.;5AN1_F:ILE.17-.;5AN1_F:VAL.35-.;5AN1_F:LYS.43-.;5AN1_F:TRP.46-.;5AN1_F:LEU.47-.;5AN1_F:LYS.50-.;5AN1_F:PHE.51-.;5AN1_F:PHE.57-.;5AN1_F:PRO.58-.;5AN1_F:ASN.59-.;5AN1_F:LEU.60-.;5AN1_F:PRO.61-.;5AN1_F:TYR.62-.;5AN1_F:THR.71-.;5AN1_F:GLN.72-.;5AN1_F:SER.73-.;5AN1_F:LYS.74-.;5AN1_F:ALA.75-.;5AN1_F:ILE.76-.;5AN1_F:THR.105-.;5AN1_F:HIS.108-.;5AN1_F:GLU.109-.;5AN1_F:PHE.112-.;5AN1_F:TYR.116-.;5AN1_F:ASN.208-.;5AN1_F:TYR.210-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 19.22;14.65;10.88;16.54;15.6;17.89;21.41;24.41;20.18;25.88;26.97;29.8;38.89;23.03;38.1;25.04;21.72;33.0;30.36;27.29 19.220001220703125;14.65000057220459;10.880000114440918;16.540000915527344;15.600000381469727;17.889999389648438;21.40999984741211;24.40999984741211;20.18000030517578;25.8799991607666;26.969999313354492;29.799999237060547;38.88999938964844;23.030000686645508;38.099998474121094;25.040000915527344;21.720001220703125;33.0;30.35999870300293;27.290000915527344 16.43000030517578;16.530000686645508;16.024999618530273;15.834999561309814;16.079999923706055;17.8799991607666;17.8799991607666;18.40499973297119;20.6299991607666;19.190000534057617;19.790000915527344;20.809999465942383;21.484999656677246;19.35999870300293;19.35999870300293;21.40999984741211;21.40999984741211;23.020000457763672;23.44999885559082;23.369998931884766 False 20.0 20.0 0.0 0.5873713493347168 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_N 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__3__2.F__2.N 5an1 3 artifact 23 15 2.F F 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.N F 2 5an1__3__2.N 2 N GSH SMALLMOLECULE cofactor 11 14.263499999999999;-47.4011;-8.990649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 15 2.F_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.F_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.F_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.F_8_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;2.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.F_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.F_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;2.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.F_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_74_type:salt_bridges__lig_group:carboxylate__protispos:True 2.F F 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F C;F 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S;2.V C;F 3;3 2.F_60_59;2.F_8_7;2.F_43_42;2.F_72_71;2.F_50_49;2.F_74_73;2.F_73_72 1.C_102_100;1.C_106_104;2.F_7_6;2.F_8_7;2.F_12_11;2.F_13_12;2.F_43_42;2.F_46_45;2.F_47_46;2.F_50_49;2.F_58_57;2.F_59_58;2.F_60_59;2.F_61_60;2.F_71_70;2.F_72_71;2.F_73_72;2.F_74_73;2.F_109_108;2.F_112_111;2.F_116_115;2.F_208_207;2.F_210_209 15.0 1.74 18.0 2.62 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '843', '285', '285'] ['172.38', '173.34', '47.24', '81.48', '81.55'] ['10.47', '9.13', '20.03', '12.98', '13.53'] ['4.20', '1.96', '0.42', '3.61', '2.06'] ['0.25', '0.18', '4.51', '0.35', '0.70'] ['0.58', '-179.76', '136.60', '96.07', '-83.93'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.58', '4.16'] ['1.43', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,O31'] ['639', '7200', '471', '3342', '34', '85', '3515', '366', '1637', '655', '9832'] ['113.38', '124.09', '115.83', '111.16', '111.28', '109.76', '120.45', '116.54', '122.99', '121.37', '123.30'] ['3.41', '2.27', '1.73', '2.72', '1.43', '2.06', '2.10', '2.02', '2.15', '2.48', '2.49'] ['0.03', '0.01', '0.02', '0.20', '1.69', '3.54', '0.01', '5.72', '0.19', '0.19', '0.01'] ['2.29', '-2.43', '2.29', '2.85', '-2.86', '-4.09', '-2.84', '7.45', '-4.21', '3.73', '-2.07'] ['121.20', '118.58', '119.81', '118.91', '107.20', '101.33', '114.49', '131.56', '113.95', '130.60', '118.14'] Pass GSH -695884 80 5AN1__N__GSH 0.917 0.106 24.04 1.0 20.0 1.0 F 1220.0 N 2.0 . True 0.089;0.089;0.066;0.093;0.059;0.086;0.086;0.113;0.1;0.116;0.086;0.099;0.082;0.087;0.075;0.079;0.069;0.083;0.059;0.082;0.109;0.074;0.078;0.065;0.082;0.089;0.07;0.078;0.128;0.109;0.089;0.077;0.093 -0.607;-0.577;-0.989;-0.804;-1.061;-0.857;-0.444;-0.309;-0.478;-0.629;-0.645;-0.595;-1.095;-0.688;-0.936;-0.687;-0.952;-0.917;-1.037;-0.755;-0.194;-1.025;-0.754;-1.327;-0.634;-0.801;-0.915;-0.772;-0.383;-0.233;-0.607;-0.825;-0.522 0.944;0.945;0.959;0.923;0.965;0.963;0.972;0.91;0.928;0.913;0.948;0.935;0.949;0.961;0.967;0.956;0.973;0.952;0.968;0.947;0.958;0.97;0.952;0.966;0.946;0.953;0.974;0.97;0.868;0.945;0.958;0.952;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.94;16.3;20.3;15.73;17.21;21.71;17.94;19.19;16.0;19.79;21.41;15.93;21.05;17.95;23.38;22.63;16.24;16.85;18.2;16.98;19.75;14.99;20.81;19.36;23.36;24.13;18.93;19.04;21.61;19.26;19.04;16.36;14.37;14.25;16.6;20.13;18.73;13.45;15.5;19.35;22.35;20.69;23.03;17.99;16.53;16.4;17.91;20.77;16.73;17.64;19.17;20.6;15.57;23.67;17.59;18.38;18.15;19.29;20.74;19.38;19.48;17.33;22.95;14.48;19.33;20.62;17.39;12.41;16.86;15.83;14.72;23.48;27.53;22.15;19.62;22.53;21.66;21.84;27.65;27.37;28.38;26.4;30.15;27.82;24.42;27.79;23.03;25.37;21.24;23.45;27.04;24.73;28.19;26.95;24.97;20.62;21.94;24.42;19.71;19.43;22.48;21.0;27.76;25.17;29.22;24.6;30.64;25.33;29.46;24.53;24.22;18.88;16.17;25.46;22.4;23.76;26.33;25.54;23.38;24.01;26.94;23.6;25.96;24.06;28.13;26.56;25.77;27.57;30.78;18.51;12.69;16.26;16.17;12.93;11.16;10.99;15.81;10.94;17.55;9.5;18.88;17.96;23.02;19.1;15.77;20.14;17.21;16.6;19.34;17.88;17.29;16.53;20.95;18.43;20.31;19.41;16.05;14.32;14.52;16.89;17.25;17.16;18.21;16.32;13.82;16.11;11.39;12.31;12.98;13.95;16.26;14.97;19.83;19.26;14.26;15.84;18.78;18.61;18.39;17.95;15.1;19.41;15.49;16.6;11.04;18.17;13.27;11.36;14.48;12.12;14.65;11.21;13.71;11.59;12.13;16.46;13.78;14.7;9.82;15.23;14.55;15.04;16.43;15.74;13.45;9.15;14.2;15.99;14.32;15.33;14.22;16.65;14.89;12.68;17.23;16.94;11.72;13.76;14.41;11.87;15.34;14.93;17.52;13.36;11.24;12.13;15.1;10.79;14.3;16.73;12.72;15.47;16.72;15.54;15.88;21.97;16.45;16.62;15.94;12.75;13.57;15.44;13.69;20.88;22.54;18.77;19.28;19.9;27.67;30.18;28.61;26.24;14.62;16.98;19.82;22.11;16.28;19.88;17.71;24.21;21.87;22.61;22.42;16.45;20.2;25.48;24.75;22.68;20.79;21.18;21.33;21.16;21.56;20.4;19.32;16.26;18.84;20.0;19.25;18.22;24.25;22.84;27.5;20.18;19.1;17.2;19.92;18.23;20.2;23.9;28.16;25.95;26.76;25.46;22.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;9;10;12;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13 12;14;7;11;5;8;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 12;14;7;11;5;8;6;8;7;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_F:TYR.7-.;5AN1_F:TRP.8-.;5AN1_F:THR.10-.;5AN1_F:ARG.11-.;5AN1_F:ALA.12-.;5AN1_F:LEU.13-.;5AN1_F:CYS.14-.;5AN1_F:ILE.17-.;5AN1_F:VAL.35-.;5AN1_F:LYS.43-.;5AN1_F:TRP.46-.;5AN1_F:LEU.47-.;5AN1_F:LYS.50-.;5AN1_F:PHE.51-.;5AN1_F:PHE.57-.;5AN1_F:PRO.58-.;5AN1_F:ASN.59-.;5AN1_F:LEU.60-.;5AN1_F:PRO.61-.;5AN1_F:TYR.62-.;5AN1_F:THR.71-.;5AN1_F:GLN.72-.;5AN1_F:SER.73-.;5AN1_F:LYS.74-.;5AN1_F:ALA.75-.;5AN1_F:ILE.76-.;5AN1_F:THR.105-.;5AN1_F:HIS.108-.;5AN1_F:GLU.109-.;5AN1_F:PHE.112-.;5AN1_F:TYR.116-.;5AN1_F:ASN.208-.;5AN1_F:TYR.210-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 19.22;14.65;10.88;16.54;15.6;17.89;21.41;24.41;20.18;25.88;26.97;29.8;38.89;23.03;38.1;25.04;21.72;33.0;30.36;27.29 19.220001220703125;14.65000057220459;10.880000114440918;16.540000915527344;15.600000381469727;17.889999389648438;21.40999984741211;24.40999984741211;20.18000030517578;25.8799991607666;26.969999313354492;29.799999237060547;38.88999938964844;23.030000686645508;38.099998474121094;25.040000915527344;21.720001220703125;33.0;30.35999870300293;27.290000915527344 16.43000030517578;16.530000686645508;16.024999618530273;15.834999561309814;16.079999923706055;17.8799991607666;17.8799991607666;18.40499973297119;20.6299991607666;19.190000534057617;19.790000915527344;20.809999465942383;21.484999656677246;19.35999870300293;19.35999870300293;21.40999984741211;21.40999984741211;23.020000457763672;23.44999885559082;23.369998931884766 False 20.0 20.0 0.0 0.5873713493347168 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_N 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__4__1.F__1.N 5an1 4 artifact 23 15 1.F F 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.N F 2 5an1__4__1.N 1 N GSH SMALLMOLECULE cofactor 11 -47.7615;-47.4011;-8.990649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 15 1.F_8_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_74_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.S;1.V C;F 3;3 1.F_60_59;1.F_43_42;1.F_8_7;1.F_74_73;1.F_72_71;1.F_73_72;1.F_50_49 1.F_7_6;1.F_8_7;1.F_12_11;1.F_13_12;1.F_43_42;1.F_46_45;1.F_47_46;1.F_50_49;1.F_58_57;1.F_59_58;1.F_60_59;1.F_61_60;1.F_71_70;1.F_72_71;1.F_73_72;1.F_74_73;1.F_109_108;1.F_112_111;1.F_116_115;1.F_208_207;1.F_210_209;2.C_102_100;2.C_106_104 15.0 1.74 18.0 2.62 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '843', '285', '285'] ['172.38', '173.34', '47.24', '81.48', '81.55'] ['10.47', '9.13', '20.03', '12.98', '13.53'] ['4.20', '1.96', '0.42', '3.61', '2.06'] ['0.25', '0.18', '4.51', '0.35', '0.70'] ['0.58', '-179.76', '136.60', '96.07', '-83.93'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.58', '4.16'] ['1.43', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,O31'] ['639', '7200', '471', '3342', '34', '85', '3515', '366', '1637', '655', '9832'] ['113.38', '124.09', '115.83', '111.16', '111.28', '109.76', '120.45', '116.54', '122.99', '121.37', '123.30'] ['3.41', '2.27', '1.73', '2.72', '1.43', '2.06', '2.10', '2.02', '2.15', '2.48', '2.49'] ['0.03', '0.01', '0.02', '0.20', '1.69', '3.54', '0.01', '5.72', '0.19', '0.19', '0.01'] ['2.29', '-2.43', '2.29', '2.85', '-2.86', '-4.09', '-2.84', '7.45', '-4.21', '3.73', '-2.07'] ['121.20', '118.58', '119.81', '118.91', '107.20', '101.33', '114.49', '131.56', '113.95', '130.60', '118.14'] Pass GSH -695885 81 5AN1__K__GSH__A 0.881 0.151 22.75 1.0 40.0 1.0 C 1220.0 K 2.0 . A True 0.082;0.09;0.071;0.075;0.062;0.102;0.072;0.083;0.092;0.086;0.087;0.111;0.077;0.088;0.074;0.073;0.079;0.097;0.052;0.08;0.082;0.064;0.084;0.079;0.072;0.133;0.092;0.07;0.086;0.096;0.139;0.072;0.071;0.08;0.078;0.113 -0.755;-0.554;-0.896;-1.069;-1.006;-0.534;-0.764;-0.924;-0.639;-1.04;-0.622;-0.697;-0.722;-0.651;-1.099;-0.792;-0.818;-0.416;-1.352;-0.72;-1.095;-0.968;-0.904;-0.749;-0.873;-0.315;-0.585;-0.915;-0.619;-0.459;-0.234;-1.15;-0.787;-0.778;-0.839;-0.058 0.951;0.956;0.96;0.966;0.978;0.945;0.98;0.96;0.945;0.945;0.936;0.927;0.936;0.952;0.961;0.96;0.962;0.952;0.98;0.974;0.962;0.968;0.977;0.967;0.965;0.923;0.952;0.964;0.962;0.95;0.887;0.97;0.975;0.946;0.944;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.01;17.84;16.93;14.4;13.73;12.75;14.34;13.23;9.85;14.32;17.39;17.67;14.41;13.27;16.13;14.4;17.07;18.01;17.15;16.79;14.57;18.12;18.97;20.19;17.62;18.32;16.9;18.78;10.44;14.73;14.64;17.01;15.0;10.62;8.75;13.17;15.3;10.71;11.55;17.37;12.14;15.42;10.21;15.5;12.04;17.43;12.19;14.08;14.15;15.0;14.73;17.16;15.65;20.15;16.47;21.0;24.86;14.26;17.82;10.2;13.15;16.37;22.48;14.28;8.58;9.28;12.36;11.88;12.25;12.03;11.36;14.77;17.93;18.72;18.96;21.22;14.28;9.06;22.64;21.02;24.29;18.29;20.8;14.88;15.12;17.77;17.29;19.91;18.03;22.1;20.11;15.43;18.9;18.43;17.15;18.1;18.76;14.37;19.05;16.06;19.66;23.17;25.44;21.43;21.92;19.17;22.74;21.47;25.84;22.6;18.24;19.75;20.84;20.76;22.07;18.49;22.78;17.24;15.0;17.63;15.3;15.86;20.35;19.53;19.76;18.84;13.2;16.8;15.03;18.29;19.4;21.89;21.0;14.32;12.53;15.05;15.13;14.11;9.89;12.66;15.96;13.92;16.42;16.02;16.19;20.4;17.16;17.14;19.36;17.42;18.17;15.77;14.56;17.01;12.81;13.35;16.6;15.17;11.24;17.38;11.72;15.05;12.81;17.43;14.74;18.73;21.6;17.62;12.99;12.46;10.93;11.19;16.23;12.19;12.81;11.57;14.59;10.61;14.22;15.44;11.1;10.73;13.36;15.26;11.34;14.89;13.99;13.41;15.83;13.31;15.11;12.03;11.43;15.87;9.74;13.99;11.04;12.08;14.27;10.22;14.33;12.66;19.76;12.51;12.9;10.55;12.7;14.02;15.67;13.09;12.5;14.83;16.76;10.98;9.0;11.2;11.33;18.3;23.89;31.69;30.1;31.27;10.9;13.34;14.36;14.82;11.46;18.93;18.44;21.38;17.49;17.54;18.5;11.31;17.6;13.66;17.99;18.7;22.2;19.19;12.22;16.25;17.02;14.85;18.3;12.31;13.87;11.74;18.79;20.95;19.86;11.8;15.5;14.71;15.94;18.3;18.98;15.72;14.58;18.64;24.75;25.47;27.97;27.55;31.76;46.38;47.43;48.38;16.58;11.44;13.93;17.76;16.29;16.37;12.14;15.94;16.12;11.58;18.02;12.54;11.51;16.58;16.09;16.69;14.89;15.17;19.01;18.33;23.68;15.77;17.69;20.32;19.41;16.65;16.7;17.6;17.3;17.38;17.77;12.98;18.73;15.36;17.94;14.15;16.27;15.76;11.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;10;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;8;8;13;10;9;7;9;13;6 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_C:TYR.7-.;5AN1_C:TRP.8-.;5AN1_C:THR.10-.;5AN1_C:ARG.11-.;5AN1_C:ALA.12-.;5AN1_C:LEU.13-.;5AN1_C:CYS.14-.;5AN1_C:ILE.17-.;5AN1_C:VAL.35-.;5AN1_C:LYS.43-.;5AN1_C:TRP.46-.;5AN1_C:LYS.50-.;5AN1_C:PRO.58-.;5AN1_C:ASN.59-.;5AN1_C:LEU.60-.;5AN1_C:PRO.61-.;5AN1_C:TYR.62-.;5AN1_C:THR.71-.;5AN1_C:GLN.72-.;5AN1_C:SER.73-.;5AN1_C:LYS.74-.;5AN1_C:ALA.75-.;5AN1_C:ILE.76-.;5AN1_C:THR.105-.;5AN1_C:HIS.108-.;5AN1_C:GLU.109-.;5AN1_C:PHE.112-.;5AN1_C:THR.113-.;5AN1_C:THR.115-.;5AN1_C:TYR.116-.;5AN1_C:GLU.117-.;5AN1_C:ILE.206-.;5AN1_C:CYS.207-.;5AN1_C:ASN.208-.;5AN1_C:TYR.210-.;5AN1_C:ALA.211-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 20.0 False 18.15;21.18;19.78;16.54;18.37;20.25;22.83;23.23;23.64;23.59;23.11;23.45;21.33;26.55;19.3;27.37;26.37;27.25;25.44;28.03 18.149999618530273;21.18000030517578;19.780000686645508;16.540000915527344;18.369998931884766;20.25;22.829999923706055;23.23000144958496;23.64000129699707;23.59000015258789;23.110000610351562;23.44999885559082;21.329999923706055;26.549999237060547;19.299999237060547;27.369998931884766;26.369998931884766;27.25;25.440000534057617;28.030000686645508 17.52500057220459;16.90499973297119;16.540000915527344;15.84000015258789;15.860000610351562;18.149999618530273;18.329999923706055;18.84000015258789;20.199999809265137;18.110000610351562;18.299999237060547;18.295000076293945;17.540000915527344;18.73000144958496;18.324999809265137;18.295000076293945;18.954999923706055;18.210000038146973;18.329999923706055;17.71500015258789 False 20.0 20.0 0.0 0.8638961315155029 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_K 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__4__2.C__2.K 5an1 4 artifact 20 10 2.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.K C 2 5an1__4__2.K 2 K GSH SMALLMOLECULE cofactor 11 -66.5787;-55.28455;-6.524749999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 10 2.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.C_7_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.C_74_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.S C 3 2.C_72_70;2.C_73_71;2.C_74_72;2.C_60_58;2.C_7_5 1.F_102_101;1.F_106_105;2.C_7_5;2.C_8_6;2.C_12_10;2.C_13_11;2.C_43_41;2.C_46_44;2.C_59_57;2.C_60_58;2.C_61_59;2.C_71_69;2.C_72_70;2.C_73_71;2.C_74_72;2.C_109_107;2.C_112_110;2.C_116_114;2.C_208_206;2.C_210_208 15.0 1.77 18.0 2.71 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '89', '89', '117', '116', '1178', '1624', '285'] ['59.95', '47.59', '97.78', '95.71', '46.10', '60.09', '170.75', '172.72', '116.01'] ['19.61', '16.35', '33.69', '35.04', '7.02', '7.64', '10.47', '9.13', '49.22'] ['20.09', '4.55', '17.93', '17.15', '29.66', '43.47', '2.57', '1.34', '1.74'] ['0.00', '2.13', '0.00', '0.00', '0.00', '0.00', '0.25', '0.18', '3.51'] ['-138.09', '100.10', '-163.80', '17.61', '-110.17', '121.75', '-2.21', '179.14', '150.47'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.44', '4.48'] ['1.43', '1.43'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['2669', '471', '85', '366', '1637', '34', '655', '241'] ['122.02', '115.83', '109.76', '116.54', '122.99', '114.19', '121.37', '113.06'] ['1.83', '1.73', '2.06', '2.02', '2.15', '1.12', '2.48', '3.08'] ['0.00', '0.08', '1.99', '5.53', '0.08', '1.63', '0.07', '1.87'] ['-2.36', '2.57', '4.58', '7.35', '-5.11', '-4.21', '3.57', '-2.44'] ['117.70', '120.28', '119.22', '131.37', '112.02', '109.46', '130.21', '105.53'] ['HA32', 'HB22'] ['1.72', '1.72'] ['0.70', '0.70'] ['35', '35'] Pass GSH -695886 82 5AN1__K__GSH__B 0.881 0.151 22.75 1.0 40.0 1.0 C 1220.0 K 2.0 . B False 0.082;0.09;0.071;0.075;0.062;0.102;0.072;0.083;0.092;0.086;0.087;0.111;0.077;0.088;0.074;0.073;0.079;0.097;0.052;0.08;0.082;0.064;0.084;0.079;0.072;0.133;0.092;0.07;0.086;0.096;0.139;0.072;0.071;0.08;0.078;0.113 -0.755;-0.554;-0.896;-1.069;-1.006;-0.534;-0.764;-0.924;-0.639;-1.04;-0.622;-0.697;-0.722;-0.651;-1.099;-0.792;-0.818;-0.416;-1.352;-0.72;-1.095;-0.968;-0.904;-0.749;-0.873;-0.315;-0.585;-0.915;-0.619;-0.459;-0.234;-1.15;-0.787;-0.778;-0.839;-0.058 0.951;0.956;0.96;0.966;0.978;0.945;0.98;0.96;0.945;0.945;0.936;0.927;0.936;0.952;0.961;0.96;0.962;0.952;0.98;0.974;0.962;0.968;0.977;0.967;0.965;0.923;0.952;0.964;0.962;0.95;0.887;0.97;0.975;0.946;0.944;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.01;17.84;16.93;14.4;13.73;12.75;14.34;13.23;9.85;14.32;17.39;17.67;14.41;13.27;16.13;14.4;17.07;18.01;17.15;16.79;14.57;18.12;18.97;20.19;17.62;18.32;16.9;18.78;10.44;14.73;14.64;17.01;15.0;10.62;8.75;13.17;15.3;10.71;11.55;17.37;12.14;15.42;10.21;15.5;12.04;17.43;12.19;14.08;14.15;15.0;14.73;17.16;15.65;20.15;16.47;21.0;24.86;14.26;17.82;10.2;13.15;16.37;22.48;14.28;8.58;9.28;12.36;11.88;12.25;12.03;11.36;14.77;17.93;18.72;18.96;21.22;14.28;9.06;22.64;21.02;24.29;18.29;20.8;14.88;15.12;17.77;17.29;19.91;18.03;22.1;20.11;15.43;18.9;18.43;17.15;18.1;18.76;14.37;19.05;16.06;19.66;23.17;25.44;21.43;21.92;19.17;22.74;21.47;25.84;22.6;18.24;19.75;20.84;20.76;22.07;18.49;22.78;17.24;15.0;17.63;15.3;15.86;20.35;19.53;19.76;18.84;13.2;16.8;15.03;18.29;19.4;21.89;21.0;14.32;12.53;15.05;15.13;14.11;9.89;12.66;15.96;13.92;16.42;16.02;16.19;20.4;17.16;17.14;19.36;17.42;18.17;15.77;14.56;17.01;12.81;13.35;16.6;15.17;11.24;17.38;11.72;15.05;12.81;17.43;14.74;18.73;21.6;17.62;12.99;12.46;10.93;11.19;16.23;12.19;12.81;11.57;14.59;10.61;14.22;15.44;11.1;10.73;13.36;15.26;11.34;14.89;13.99;13.41;15.83;13.31;15.11;12.03;11.43;15.87;9.74;13.99;11.04;12.08;14.27;10.22;14.33;12.66;19.76;12.51;12.9;10.55;12.7;14.02;15.67;13.09;12.5;14.83;16.76;10.98;9.0;11.2;11.33;18.3;23.89;31.69;30.1;31.27;10.9;13.34;14.36;14.82;11.46;18.93;18.44;21.38;17.49;17.54;18.5;11.31;17.6;13.66;17.99;18.7;22.2;19.19;12.22;16.25;17.02;14.85;18.3;12.31;13.87;11.74;18.79;20.95;19.86;11.8;15.5;14.71;15.94;18.3;18.98;15.72;14.58;18.64;24.75;25.47;27.97;27.55;31.76;46.38;47.43;48.38;16.58;11.44;13.93;17.76;16.29;16.37;12.14;15.94;16.12;11.58;18.02;12.54;11.51;16.58;16.09;16.69;14.89;15.17;19.01;18.33;23.68;15.77;17.69;20.32;19.41;16.65;16.7;17.6;17.3;17.38;17.77;12.98;18.73;15.36;17.94;14.15;16.27;15.76;11.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;10;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;8;8;13;10;9;7;9;13;6 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 12;14;7;11;5;8;6;8;7;9;14;9;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;7;7;12;9;8;6;8;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_C:TYR.7-.;5AN1_C:TRP.8-.;5AN1_C:THR.10-.;5AN1_C:ARG.11-.;5AN1_C:ALA.12-.;5AN1_C:LEU.13-.;5AN1_C:CYS.14-.;5AN1_C:ILE.17-.;5AN1_C:VAL.35-.;5AN1_C:LYS.43-.;5AN1_C:TRP.46-.;5AN1_C:LYS.50-.;5AN1_C:PRO.58-.;5AN1_C:ASN.59-.;5AN1_C:LEU.60-.;5AN1_C:PRO.61-.;5AN1_C:TYR.62-.;5AN1_C:THR.71-.;5AN1_C:GLN.72-.;5AN1_C:SER.73-.;5AN1_C:LYS.74-.;5AN1_C:ALA.75-.;5AN1_C:ILE.76-.;5AN1_C:THR.105-.;5AN1_C:HIS.108-.;5AN1_C:GLU.109-.;5AN1_C:PHE.112-.;5AN1_C:THR.113-.;5AN1_C:THR.115-.;5AN1_C:TYR.116-.;5AN1_C:GLU.117-.;5AN1_C:ILE.206-.;5AN1_C:CYS.207-.;5AN1_C:ASN.208-.;5AN1_C:TYR.210-.;5AN1_C:ALA.211-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 20.0 False 18.03;21.12;19.75;17.04;18.29;20.12;22.97;23.15;23.65;23.63;23.21;23.26;23.98;25.72;21.02;26.63;26.14;27.53;24.62;24.19 18.149999618530273;21.18000030517578;19.780000686645508;16.540000915527344;18.369998931884766;20.25;22.829999923706055;23.23000144958496;23.64000129699707;23.59000015258789;23.110000610351562;23.44999885559082;21.329999923706055;26.549999237060547;19.299999237060547;27.369998931884766;26.369998931884766;27.25;25.440000534057617;28.030000686645508 17.52500057220459;16.90499973297119;16.540000915527344;15.84000015258789;15.860000610351562;18.149999618530273;18.329999923706055;18.84000015258789;20.199999809265137;18.110000610351562;18.299999237060547;18.295000076293945;17.540000915527344;18.73000144958496;18.324999809265137;18.295000076293945;18.954999923706055;18.210000038146973;18.329999923706055;17.71500015258789 False 20.0 20.0 0.0 0.8503303527832031 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_K 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__4__2.C__2.K 5an1 4 artifact 20 10 2.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.K C 2 5an1__4__2.K 2 K GSH SMALLMOLECULE cofactor 11 -66.5787;-55.28455;-6.524749999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 10 2.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.C_7_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.C_74_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.F;2.C F;C 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.S C 3 2.C_72_70;2.C_73_71;2.C_74_72;2.C_60_58;2.C_7_5 1.F_102_101;1.F_106_105;2.C_7_5;2.C_8_6;2.C_12_10;2.C_13_11;2.C_43_41;2.C_46_44;2.C_59_57;2.C_60_58;2.C_61_59;2.C_71_69;2.C_72_70;2.C_73_71;2.C_74_72;2.C_109_107;2.C_112_110;2.C_116_114;2.C_208_206;2.C_210_208 15.0 1.76 18.0 2.82 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '47', '3406', '3314', '89', '89', '1178', '1624'] ['57.47', '49.39', '55.65', '55.80', '85.16', '83.96', '172.33', '173.47'] ['16.57', '12.74', '26.16', '24.77', '33.69', '35.04', '10.47', '9.13'] ['24.84', '9.51', '0.27', '0.07', '5.31', '5.40', '4.15', '2.09'] ['0.00', '2.13', '4.17', '4.16', '1.12', '1.12', '0.25', '0.18'] ['-133.35', '105.07', '79.11', '-100.36', '-151.18', '29.35', '-0.63', '179.89'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.26', '4.51'] ['1.43', '1.43'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['2669', '471', '85', '3515', '366', '1637', '34', '655', '241'] ['122.02', '115.83', '109.76', '120.45', '116.54', '122.99', '114.19', '121.37', '113.06'] ['1.83', '1.73', '2.06', '2.10', '2.02', '2.15', '1.12', '2.48', '3.08'] ['0.02', '0.32', '1.83', '0.02', '5.51', '0.30', '3.81', '0.03', '1.11'] ['-2.07', '2.01', '4.51', '-2.50', '7.34', '-4.44', '-6.15', '3.89', '-2.20'] ['118.22', '119.32', '119.06', '115.19', '131.35', '113.46', '107.28', '131.00', '106.29'] Pass GSH -695887 83 5AN1__I__GSH 0.907 0.121 29.96 1.0 20.0 1.0 A 1220.0 I 2.0 . True 0.083;0.078;0.092;0.07;0.053;0.121;0.069;0.069;0.087;0.093;0.099;0.123;0.11;0.102;0.078;0.079;0.106;0.078;0.085;0.1;0.064;0.083;0.082;0.126;0.096;0.08;0.098;0.093;0.081;0.074;0.081;0.074;0.089;0.064;0.069;0.077 -0.734;-0.828;-0.508;-1.143;-1.173;-0.151;-0.833;-1.211;-0.74;-0.944;-0.348;-0.111;-0.711;-0.378;-0.704;-0.794;-0.454;-0.704;-0.691;-0.36;-1.174;-0.668;-1.095;0.184;-0.658;-0.73;-0.791;-0.564;-0.776;-0.873;-0.776;-0.719;-0.803;-1.026;-0.967;-0.835 0.942;0.948;0.964;0.964;0.985;0.895;0.971;0.979;0.953;0.901;0.919;0.934;0.938;0.899;0.961;0.948;0.929;0.937;0.936;0.946;0.959;0.96;0.953;0.954;0.95;0.957;0.934;0.915;0.945;0.951;0.942;0.978;0.947;0.969;0.953;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.82;19.08;23.74;21.47;15.27;13.16;18.14;18.06;18.95;14.99;20.64;19.53;20.8;19.73;20.31;19.16;15.04;20.28;22.54;15.29;24.52;21.29;17.49;25.77;23.09;20.34;15.13;15.47;10.97;15.16;17.49;24.39;14.83;11.69;14.9;13.77;19.63;15.71;14.52;19.59;12.39;15.53;12.17;12.41;13.55;10.55;11.95;16.0;15.13;15.38;14.05;18.89;15.07;23.92;22.93;20.82;16.96;15.21;17.87;14.35;16.72;16.21;20.86;13.53;12.64;15.15;13.95;8.97;11.09;14.34;13.31;20.96;19.3;22.92;25.24;24.64;19.57;19.87;26.98;28.05;30.94;27.62;21.62;22.47;19.67;24.5;22.11;30.94;26.53;30.07;25.87;20.49;23.24;26.38;21.31;27.77;29.64;22.7;24.36;24.8;21.82;25.52;29.5;25.46;29.14;32.19;28.9;33.97;27.55;32.94;28.0;30.54;28.35;25.6;26.1;24.29;29.43;28.92;24.89;26.43;28.48;30.72;26.7;27.5;30.46;28.0;32.26;28.58;33.28;21.4;20.3;29.76;23.5;26.15;17.56;22.39;20.15;22.85;22.89;18.33;20.11;21.28;18.89;27.49;20.72;14.24;15.35;23.1;19.9;22.43;18.61;23.03;13.28;15.34;15.2;19.25;13.27;16.84;17.04;20.13;18.56;13.06;14.49;15.68;21.2;19.81;20.35;20.75;22.3;27.73;19.76;22.59;19.53;18.84;20.1;18.46;15.54;17.97;20.6;16.32;20.56;19.0;20.91;18.8;24.3;23.57;24.61;15.05;15.93;16.13;15.85;16.72;14.67;16.84;15.39;15.83;14.02;15.16;14.44;11.57;13.34;13.01;12.78;13.17;13.77;16.46;14.19;13.59;13.28;15.24;16.89;12.42;15.48;9.16;11.01;13.1;10.17;17.27;14.88;14.93;11.21;16.04;14.74;14.98;20.74;17.06;20.65;25.3;36.14;37.95;36.83;16.97;16.52;19.89;17.24;15.56;19.52;16.16;19.6;17.64;16.87;17.47;19.8;20.56;25.87;26.33;13.55;16.53;18.43;17.73;17.42;18.14;17.71;17.57;21.12;20.26;20.61;15.03;22.28;23.86;20.82;20.08;20.5;19.85;17.54;16.85;20.97;18.26;19.68;21.34;20.35;19.14;22.95;22.58;12.84;16.85;17.42;13.28;17.0;22.48;15.16;16.46;13.27;18.49;20.59;22.51;26.14;27.77;23.59;17.93;11.53;16.29;13.41;16.95;17.58;18.35;15.08;17.85;22.77;22.21;24.02;25.94;24.86;34.84;18.8;21.12;17.04;22.52;22.8;19.89;23.99;27.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;8;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;10;12;13;9;13;7;10;8;9;9 12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;12;6;9;7;8;8 12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;12;6;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_A:TYR.7-.;5AN1_A:TRP.8-.;5AN1_A:THR.10-.;5AN1_A:ARG.11-.;5AN1_A:ALA.12-.;5AN1_A:LEU.13-.;5AN1_A:CYS.14-.;5AN1_A:ILE.17-.;5AN1_A:VAL.35-.;5AN1_A:LYS.43-.;5AN1_A:TRP.46-.;5AN1_A:LEU.47-.;5AN1_A:LYS.50-.;5AN1_A:PHE.51-.;5AN1_A:PRO.58-.;5AN1_A:ASN.59-.;5AN1_A:LEU.60-.;5AN1_A:PRO.61-.;5AN1_A:TYR.62-.;5AN1_A:THR.71-.;5AN1_A:GLN.72-.;5AN1_A:SER.73-.;5AN1_A:LYS.74-.;5AN1_A:ALA.75-.;5AN1_A:ILE.76-.;5AN1_A:THR.105-.;5AN1_A:GLU.109-.;5AN1_A:PHE.112-.;5AN1_A:TYR.116-.;5AN1_A:ASN.208-.;5AN1_A:TYR.210-.;5AN1_H:CYS.102-.;5AN1_H:GLN.103-.;5AN1_H:THR.105-.;5AN1_H:ASP.106-.;5AN1_H:MET.107-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 20.22;26.1;19.73;20.88;21.48;24.67;30.12;32.45;36.19;30.36;35.14;25.44;36.97;38.47;38.39;34.12;27.81;34.8;34.03;31.92 20.220001220703125;26.100000381469727;19.73000144958496;20.8799991607666;21.479999542236328;24.670000076293945;30.1200008392334;32.45000076293945;36.189998626708984;30.35999870300293;35.13999938964844;25.440000534057617;36.970001220703125;38.470001220703125;38.38999938964844;34.119998931884766;27.809999465942383;34.79999923706055;34.029998779296875;31.920000076293945 20.559999465942383;20.660000801086426;19.530000686645508;19.0;19.125;20.90999984741211;20.8799991607666;21.290000915527344;23.56999969482422;20.8799991607666;21.290000915527344;22.5600004196167;22.110000610351562;20.645000457763672;20.079999923706055;22.91999912261963;23.09500026702881;24.520000457763672;25.770000457763672;25.520000457763672 False 20.0 20.0 0.0 0.885643482208252 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_I 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__5__1.A__1.I 5an1 5 artifact 23 13 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.I A 2 5an1__5__1.I 1 I GSH SMALLMOLECULE cofactor 11 -25.1728;1.4588;-76.3119 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 13 1.A_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.Q A 3 1.A_60_59;1.A_43_42;1.A_74_73;1.A_72_71;1.A_46_45;1.A_73_72;1.A_50_49 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_43_42;1.A_46_45;1.A_47_46;1.A_50_49;1.A_58_57;1.A_59_58;1.A_60_59;1.A_61_60;1.A_71_70;1.A_72_71;1.A_73_72;1.A_74_73;1.A_109_108;1.A_112_111;1.A_116_115;1.A_208_207;1.A_210_209;1.H_102_101;1.H_106_105 15.0 1.75 18.0 2.59 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '1178', '1624', '843', '285', '285'] ['118.39', '172.57', '173.02', '47.62', '89.28', '89.13'] ['49.05', '10.47', '9.13', '20.29', '19.65', '20.21'] ['0.33', '4.39', '1.64', '0.01', '16.02', '14.13'] ['4.14', '0.25', '0.18', '4.63', '0.00', '0.00'] ['-25.93', '-0.39', '-179.44', '137.21', '-108.48', '71.85'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.68', '4.13'] ['1.44', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3'] ['639', '7200', '471', '1899', '3342', '34', '85', '366', '1637', '655', '303'] ['113.38', '124.09', '115.83', '122.95', '111.16', '111.28', '109.76', '116.54', '122.99', '121.37', '112.74'] ['3.41', '2.27', '1.73', '1.69', '2.72', '1.43', '2.06', '2.02', '2.15', '2.48', '3.47'] ['0.09', '0.01', '1.86', '0.06', '0.16', '3.42', '0.45', '3.64', '0.04', '0.06', '0.29'] ['2.09', '-2.38', '4.07', '-2.57', '3.44', '-4.07', '-2.16', '6.42', '-4.32', '2.32', '2.64'] ['120.50', '118.69', '122.90', '118.61', '120.53', '105.47', '105.31', '129.48', '113.72', '127.11', '121.90'] ['O2'] ['2.21'] ['0.62'] ['52'] Pass GSH -695888 84 5AN1__P__GSH 0.927 0.097 25.8 1.0 20.0 1.0 H 1220.0 P 2.0 . True 0.063;0.075;0.08;0.103;0.072;0.099;0.101;0.076;0.108;0.094;0.115;0.072;0.091;0.103;0.124;0.079;0.124;0.094;0.103;0.079;0.063;0.089;0.091;0.092;0.068;0.078;0.08;0.08;0.058;0.084;0.064;0.079;0.172;0.121;0.079;0.092;0.098 -0.97;-1.01;-0.73;-0.449;-0.927;-0.395;-0.302;-0.804;-0.582;-0.411;-0.272;-0.764;-0.76;-0.417;-0.519;-0.805;-0.091;-0.93;-0.357;-0.687;-1.048;-0.796;-0.476;-0.543;-0.952;-0.966;-0.72;-1.122;-1.08;-0.904;-1.026;-0.755;0.215;0.014;-0.818;-0.587;-0.416 0.969;0.974;0.957;0.928;0.982;0.919;0.938;0.957;0.922;0.934;0.934;0.96;0.928;0.928;0.897;0.954;0.89;0.932;0.936;0.942;0.975;0.964;0.965;0.932;0.97;0.967;0.967;0.976;0.963;0.956;0.969;0.959;0.88;0.94;0.954;0.948;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.14;13.51;11.33;11.32;15.56;18.66;10.0;10.96;12.78;9.98;7.33;13.59;14.57;17.84;18.75;13.1;10.17;17.27;14.88;14.93;11.21;16.04;11.0;11.38;15.66;12.6;17.05;26.02;19.83;21.42;13.03;14.62;14.49;16.9;10.74;16.07;22.5;12.95;27.84;23.03;25.98;26.04;17.76;24.19;22.7;22.05;22.96;25.82;28.11;19.82;22.73;23.37;25.25;20.51;21.64;17.29;19.97;25.15;15.87;18.39;22.87;22.6;26.88;25.09;24.42;26.1;22.3;25.12;22.18;23.85;19.38;22.53;19.99;29.02;24.85;14.67;18.63;20.45;20.35;22.0;32.87;20.57;24.28;22.75;20.82;19.59;18.62;24.39;24.69;26.5;22.43;23.03;26.96;27.37;27.64;24.06;24.51;23.24;20.75;20.9;22.86;18.57;20.77;29.36;26.05;22.9;21.94;19.26;19.46;26.94;23.82;28.2;28.86;27.65;29.99;28.35;27.89;28.57;33.47;28.1;31.24;28.39;32.11;32.76;24.38;27.56;30.2;24.01;27.22;27.89;28.75;26.34;23.58;24.39;28.52;23.49;17.36;24.33;21.82;27.73;27.43;30.47;26.61;28.59;30.6;28.56;25.24;23.77;27.29;25.52;26.87;30.9;25.37;24.17;26.48;18.94;28.69;29.67;23.7;21.97;28.71;29.94;26.46;28.34;22.06;27.65;28.95;21.42;20.44;22.15;20.78;23.66;22.14;21.72;18.85;21.07;19.1;19.69;20.88;26.87;22.45;23.95;17.22;18.0;17.96;18.08;19.19;21.46;19.13;22.24;15.43;18.58;24.39;13.6;16.55;16.92;19.33;25.0;19.34;24.71;20.61;19.83;20.9;20.4;25.3;26.39;28.04;28.26;30.35;19.89;18.61;16.53;21.21;22.39;17.57;23.22;18.96;15.39;17.69;15.52;15.92;14.87;15.13;13.28;15.43;17.9;17.62;16.97;14.92;17.81;22.96;14.47;13.5;17.72;15.98;16.07;15.68;18.0;20.82;18.98;15.29;18.09;19.66;18.01;15.7;18.1;22.03;18.87;22.16;17.94;19.58;18.78;20.2;17.93;11.53;16.29;13.41;16.95;17.58;18.35;18.22;19.1;23.05;19.06;17.97;19.44;18.54;20.2;24.25;24.5;20.19;25.18;22.24;21.12;24.63;36.02;40.11;36.1;35.65;17.66;16.15;19.16;18.87;21.82;29.86;18.54;29.43;24.58;23.98;24.47;18.62;15.8;20.75;22.04;18.28;19.77;20.93;21.77;19.42;18.15;19.79;18.77;22.17;24.39;23.94;23.67;25.35;35.2;32.41;34.04;19.15;20.96;18.34;18.22;20.78;18.69;24.08;24.43;26.0;25.66;24.16;31.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;9;9;13;15;8;12;6;9;7;9;8;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13 6;9;7;8;8;12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 6;9;7;8;8;12;14;7;11;5;8;6;8;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AN1_A:CYS.102-.;5AN1_A:GLN.103-.;5AN1_A:THR.105-.;5AN1_A:ASP.106-.;5AN1_A:MET.107-.;5AN1_H:TYR.7-.;5AN1_H:TRP.8-.;5AN1_H:THR.10-.;5AN1_H:ARG.11-.;5AN1_H:ALA.12-.;5AN1_H:LEU.13-.;5AN1_H:CYS.14-.;5AN1_H:ILE.17-.;5AN1_H:VAL.35-.;5AN1_H:LYS.43-.;5AN1_H:TRP.46-.;5AN1_H:LEU.47-.;5AN1_H:LYS.50-.;5AN1_H:PHE.51-.;5AN1_H:PRO.58-.;5AN1_H:ASN.59-.;5AN1_H:LEU.60-.;5AN1_H:PRO.61-.;5AN1_H:TYR.62-.;5AN1_H:THR.71-.;5AN1_H:GLN.72-.;5AN1_H:SER.73-.;5AN1_H:LYS.74-.;5AN1_H:ALA.75-.;5AN1_H:ILE.76-.;5AN1_H:THR.105-.;5AN1_H:HIS.108-.;5AN1_H:GLU.109-.;5AN1_H:PHE.112-.;5AN1_H:TYR.116-.;5AN1_H:ASN.208-.;5AN1_H:TYR.210-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 17.23;22.25;17.43;17.5;25.56;26.13;23.04;30.22;28.7;32.64;32.39;24.7;22.58;22.63;37.6;26.15;19.22;29.03;32.67;28.24 17.23000144958496;22.25;17.43000030517578;17.5;25.559999465942383;26.130001068115234;23.040000915527344;30.220001220703125;28.700000762939453;32.63999938964844;32.38999938964844;24.700000762939453;22.579999923706055;22.630001068115234;37.599998474121094;26.149999618530273;19.220001220703125;29.030000686645508;32.66999816894531;28.240001678466797 17.979999542236328;18.969999313354492;19.329999923706055;19.519999504089355;18.969999313354492;21.835000038146973;22.31999969482422;22.829999923706055;24.22499942779541;22.959999084472656;23.030000686645508;24.15999984741211;25.149999618530273;24.109999656677246;23.369998931884766;23.53499984741211;24.38499927520752;25.149999618530273;25.09000015258789;25.195000648498535 False 20.0 20.0 0.0 0.5384762287139893 6.994723558425903 2.0 0.2622 0.2138 5.82 0.06 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.74 0.4 16635.0 1.3178601350103878 23.616586484081527 22.530000686645508 2.0 2.0 4.09 5AN1 True 0.0484 False True 5AN1_GSH_P 5an1 2015-09-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.0 5an1__5__1.A_1.H__1.P 5an1 5 artifact 23 18 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.P H 2 5an1__5__1.P 1 P GSH SMALLMOLECULE cofactor 11 -5.72435;-8.23;-74.15195 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 18 1.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_106_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.H_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.H_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.H_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.H_59_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.H_59_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.H_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.H_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.H_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_74_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.H_74_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.H A;H 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.X;1.Q H;A 3;3 1.H_46_45;1.H_74_73;1.H_59_58;1.H_50_49;1.H_60_59;1.H_72_71;1.H_73_72;1.A_106_105 1.A_102_101;1.A_106_105;1.H_7_6;1.H_8_7;1.H_12_11;1.H_13_12;1.H_43_42;1.H_46_45;1.H_47_46;1.H_50_49;1.H_58_57;1.H_59_58;1.H_60_59;1.H_61_60;1.H_71_70;1.H_72_71;1.H_73_72;1.H_74_73;1.H_109_108;1.H_112_111;1.H_116_115;1.H_208_207;1.H_210_209 15.0 1.73 18.0 1.37 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.08'] ['48.83'] ['0.08'] ['4.28'] ['-26.34'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.13', '4.62'] ['1.42', '1.43'] ['CG1,CD1,N2', 'CA2,C2,N3'] ['471', '366'] ['115.83', '116.54'] ['1.73', '2.02'] ['0.04', '0.48'] ['2.54', '2.58'] ['120.24', '121.74'] Pass GSH -697639 68 1PMT__B__GSH 1.0 A 204.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.79;28.05;29.39;38.19;30.29;34.56;38.39;36.05;39.35;34.32;38.82;37.96;25.3;25.93;33.73;37.57;21.12;24.17;16.72;34.51;35.05;35.63;35.53;33.94;35.05;34.43;34.46;36.06;36.14;34.3;29.66;28.18;27.48;28.84;29.04;27.82;26.19;25.2;28.87;19.73;27.4;21.61;21.56;26.91;29.83;19.39;25.11;27.9;23.72;30.95;29.3;31.11;31.91;24.78;25.55;27.95;31.12;30.05;28.03;22.99;28.73;25.92;21.12;25.37;29.88;35.28;36.85;37.28;37.08;37.79;40.07;45.96;33.96;32.18;31.65;32.03;27.65;28.43;22.12;23.0;33.47;35.39;32.61;34.01;45.17;60.46;71.52;76.58;78.15;77.37;78.68;31.21;30.06;31.31;31.26;29.81;30.99;23.91;29.4;24.96;26.9;22.99;26.31;22.23;23.77;27.91;25.91;24.67;23.3;25.29;17.2;23.52;28.6;28.95;24.67;26.92;23.18;21.15;28.67;25.27;24.27;25.68;23.26;29.43;28.46;25.78;19.38;16.68;20.86;22.92;21.06;12.79;16.61;15.12;12.53;26.29;20.88;22.38;22.84;21.62;24.09;24.52;20.69;23.59;29.12;30.16;31.56;30.72;23.12;24.26;22.69;26.0;28.02;18.66;24.44;23.71;26.77;29.4;36.02;30.49;29.13;27.17;29.34;26.33;30.78;31.24;20.72;16.98;21.44;22.3;21.48;20.62;23.68;20.97;28.19;17.67;21.08;19.47;22.65;23.83;12.43;7.91;13.06;13.1;10.85;23.25;23.02;25.5;26.67;28.74;21.22;23.5;26.76;22.17;26.56;22.26;21.1;24.97;30.87;30.95;19.51;33.08;31.54;31.73;35.36;28.95;27.6;33.53;30.42;19.45;18.58;21.48;21.01;22.78;28.33;19.83;22.14;26.45;23.95;22.53;23.75;23.73;21.67;20.7;19.16;16.57;17.1;18.81;21.84;13.67;21.21;20.67;20.13;18.83;20.93;20.29;24.62;19.89;20.96;24.59;17.16;19.03;14.57;19.83;14.89;12.0;21.87;22.37;20.86;22.35;25.9;30.32;38.13;41.56;41.65;35.53;39.42;43.32;45.61;37.52;41.01;53.58;53.28;55.74;61.02;49.09;45.33;45.12;43.84;45.31;44.19;41.92;34.8;29.64;28.84;28.34;29.86;29.61;31.31;27.01;32.1;27.48;31.12;20.25;25.77;27.62;29.54;34.58;23.96;23.18;24.7;30.83;26.4;26.27;26.26;26.51;25.33;25.24;25.93;32.4;27.68;26.96;26.54;30.45;34.87;40.68;40.27;43.56;42.81;37.64;45.25;40.56;44.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;5;7;7;7;9;8;9;9;9;12;8;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15 12;7;4;6;6;6;8;7;8;8;8;11;7;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 12;7;4;6;6;6;8;7;8;8;8;11;7;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PMT_A:TYR.5-.;1PMT_A:THR.6-.;1PMT_A:GLY.8-.;1PMT_A:SER.9-.;1PMT_A:CYS.10-.;1PMT_A:SER.11-.;1PMT_A:LEU.12-.;1PMT_A:PRO.14-.;1PMT_A:ILE.30-.;1PMT_A:ASP.31-.;1PMT_A:LEU.32-.;1PMT_A:ARG.33-.;1PMT_A:THR.34-.;1PMT_A:LYS.35-.;1PMT_A:PHE.43-.;1PMT_A:ASN.47-.;1PMT_A:LYS.49-.;1PMT_A:GLY.50-.;1PMT_A:GLN.51-.;1PMT_A:VAL.52-.;1PMT_A:PRO.53-.;1PMT_A:VAL.54-.;1PMT_A:THR.64-.;1PMT_A:GLU.65-.;1PMT_A:GLY.66-.;1PMT_A:VAL.67-.;1PMT_A:ALA.68-.;1PMT_A:ILE.69-.;1PMT_A:LEU.98-.;1PMT_A:LEU.101-.;1PMT_A:ALA.102-.;1PMT_A:SER.103-.;1PMT_A:HIS.106-.;1PMT_A:LYS.107-.;1PMT_A:SER.110-.;1PMT_A:PHE.113-.;1PMT_A:TYR.157-.;1PMT_A:THR.160-.;1PMT_A:LEU.161-.;1PMT_A:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 30.32;29.0;30.94;29.52;33.62;24.12;24.1;23.0;25.82;25.11;24.1;23.3;23.85;21.5;28.68;24.23;28.07;29.64;32.09;35.49 30.31999969482422;29.0;30.940000534057617;29.520000457763672;33.619998931884766;24.1200008392334;24.100000381469727;23.0;25.81999969482422;25.110000610351562;24.100000381469727;23.299999237060547;23.849998474121094;21.5;28.68000030517578;24.23000144958496;28.06999969482422;29.64000129699707;32.09000015258789;35.4900016784668 22.84500026702881;23.68000030517578;24.09000015258789;24.1200008392334;23.75;24.09000015258789;24.815000534057617;26.97000026702881;25.949999809265137;27.649999618530273;28.020000457763672;26.770000457763672;26.24000072479248;28.06999969482422;28.18000030517578;25.90999984741211;24.670000076293945;25.864999771118164;26.309999465942383;28.43000030517578 False 20.0 20.0 0.0 0.1676123142242431 0.174772024154663 2.5 0.3010 0.202 22.83 1.01 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1667.0 2.8412243712620424 42.44890232034694 40.5099983215332 2.5 2.5 4.0 1PMT False 0.0989999999999999 1PMT_GSH_B 1pmt 1998-03-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.5 1pmt__1__1.A_2.A__1.B 1pmt 1 artifact 25 8 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.B A 2 1pmt__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 18.982750000000003;-3.57585;22.36895 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 25 8 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_106_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C A 3 1.A_35_34;1.A_66_65;1.A_52_51;1.A_106_105;1.A_65_64;2.A_103_102 1.A_6_5;1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_106_105;1.A_107_106;1.A_110_109;1.A_157_156;1.A_164_163;2.A_99_98;2.A_100_99;2.A_103_102;2.A_104_103 14.0 0.7 18.0 0.75 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2'] ['677', '843'] ['118.84', '46.53'] ['49.37', '19.57'] ['0.30', '0.18'] ['4.58', '4.39'] ['-25.33', '-135.41'] ['C2', 'O2'] ['2.38', '2.15'] ['0.54', '0.47'] ['24', '51'] GSH -697640 69 1PMT__B__GSH 1.0 A 204.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.79;28.05;29.39;38.19;30.29;34.56;38.39;36.05;39.35;34.32;38.82;37.96;25.3;25.93;33.73;37.57;21.12;24.17;16.72;34.51;35.05;35.63;35.53;33.94;35.05;34.43;34.46;36.06;36.14;34.3;29.66;28.18;27.48;28.84;29.04;27.82;26.19;25.2;28.87;19.73;27.4;21.61;21.56;26.91;29.83;19.39;25.11;27.9;23.72;30.95;29.3;31.11;31.91;24.78;25.55;27.95;31.12;30.05;28.03;22.99;28.73;25.92;21.12;25.37;29.88;35.28;36.85;37.28;37.08;37.79;40.07;45.96;33.96;32.18;31.65;32.03;27.65;28.43;22.12;23.0;33.47;35.39;32.61;34.01;45.17;60.46;71.52;76.58;78.15;77.37;78.68;31.21;30.06;31.31;31.26;29.81;30.99;23.91;29.4;24.96;26.9;22.99;26.31;22.23;23.77;27.91;25.91;24.67;23.3;25.29;17.2;23.52;28.6;28.95;24.67;26.92;23.18;21.15;28.67;25.27;24.27;25.68;23.26;29.43;28.46;25.78;19.38;16.68;20.86;22.92;21.06;12.79;16.61;15.12;12.53;26.29;20.88;22.38;22.84;21.62;24.09;24.52;20.69;23.59;29.12;30.16;31.56;30.72;23.12;24.26;22.69;26.0;28.02;18.66;24.44;23.71;26.77;29.4;36.02;30.49;29.13;27.17;29.34;26.33;30.78;31.24;20.72;16.98;21.44;22.3;21.48;20.62;23.68;20.97;28.19;17.67;21.08;19.47;22.65;23.83;12.43;7.91;13.06;13.1;10.85;23.25;23.02;25.5;26.67;28.74;21.22;23.5;26.76;22.17;26.56;22.26;21.1;24.97;30.87;30.95;19.51;33.08;31.54;31.73;35.36;28.95;27.6;33.53;30.42;19.45;18.58;21.48;21.01;22.78;28.33;19.83;22.14;26.45;23.95;22.53;23.75;23.73;21.67;20.7;19.16;16.57;17.1;18.81;21.84;13.67;21.21;20.67;20.13;18.83;20.93;20.29;24.62;19.89;20.96;24.59;17.16;19.03;14.57;19.83;14.89;12.0;21.87;22.37;20.86;22.35;25.9;30.32;38.13;41.56;41.65;35.53;39.42;43.32;45.61;37.52;41.01;53.58;53.28;55.74;61.02;49.09;45.33;45.12;43.84;45.31;44.19;41.92;34.8;29.64;28.84;28.34;29.86;29.61;31.31;27.01;32.1;27.48;31.12;20.25;25.77;27.62;29.54;34.58;23.96;23.18;24.7;30.83;26.4;26.27;26.26;26.51;25.33;25.24;25.93;32.4;27.68;26.96;26.54;30.45;34.87;40.68;40.27;43.56;42.81;37.64;45.25;40.56;44.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;5;7;7;7;9;8;9;9;9;12;8;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15 12;7;4;6;6;6;8;7;8;8;8;11;7;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 12;7;4;6;6;6;8;7;8;8;8;11;7;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PMT_A:TYR.5-.;1PMT_A:THR.6-.;1PMT_A:GLY.8-.;1PMT_A:SER.9-.;1PMT_A:CYS.10-.;1PMT_A:SER.11-.;1PMT_A:LEU.12-.;1PMT_A:PRO.14-.;1PMT_A:ILE.30-.;1PMT_A:ASP.31-.;1PMT_A:LEU.32-.;1PMT_A:ARG.33-.;1PMT_A:THR.34-.;1PMT_A:LYS.35-.;1PMT_A:PHE.43-.;1PMT_A:ASN.47-.;1PMT_A:LYS.49-.;1PMT_A:GLY.50-.;1PMT_A:GLN.51-.;1PMT_A:VAL.52-.;1PMT_A:PRO.53-.;1PMT_A:VAL.54-.;1PMT_A:THR.64-.;1PMT_A:GLU.65-.;1PMT_A:GLY.66-.;1PMT_A:VAL.67-.;1PMT_A:ALA.68-.;1PMT_A:ILE.69-.;1PMT_A:LEU.98-.;1PMT_A:LEU.101-.;1PMT_A:ALA.102-.;1PMT_A:SER.103-.;1PMT_A:HIS.106-.;1PMT_A:LYS.107-.;1PMT_A:SER.110-.;1PMT_A:PHE.113-.;1PMT_A:TYR.157-.;1PMT_A:THR.160-.;1PMT_A:LEU.161-.;1PMT_A:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 30.32;29.0;30.94;29.52;33.62;24.12;24.1;23.0;25.82;25.11;24.1;23.3;23.85;21.5;28.68;24.23;28.07;29.64;32.09;35.49 30.31999969482422;29.0;30.940000534057617;29.520000457763672;33.619998931884766;24.1200008392334;24.100000381469727;23.0;25.81999969482422;25.110000610351562;24.100000381469727;23.299999237060547;23.849998474121094;21.5;28.68000030517578;24.23000144958496;28.06999969482422;29.64000129699707;32.09000015258789;35.4900016784668 22.84500026702881;23.68000030517578;24.09000015258789;24.1200008392334;23.75;24.09000015258789;24.815000534057617;26.97000026702881;25.949999809265137;27.649999618530273;28.020000457763672;26.770000457763672;26.24000072479248;28.06999969482422;28.18000030517578;25.90999984741211;24.670000076293945;25.864999771118164;26.309999465942383;28.43000030517578 False 20.0 20.0 0.0 0.1676123142242431 0.174772024154663 2.5 0.3010 0.202 22.83 1.01 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 1667.0 2.8412243712620424 42.44890232034694 40.5099983215332 2.5 2.5 4.0 1PMT False 0.0989999999999999 1PMT_GSH_B 1pmt 1998-03-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.5 1pmt__1__1.A_2.A__2.B 1pmt 1 artifact 25 10 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 2.B A 2 1pmt__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 18.982750000000003;3.57585;42.331050000000005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 25 10 2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8025183,SCOP2__8044384,SCOP2__8032006,SCOP2__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 2.C A 3 2.A_106_105;2.A_35_34;2.A_65_64;2.A_52_51;2.A_157_156;2.A_66_65;1.A_104_103;1.A_103_102 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;2.A_6_5;2.A_9_8;2.A_10_9;2.A_11_10;2.A_32_31;2.A_35_34;2.A_49_48;2.A_50_49;2.A_51_50;2.A_52_51;2.A_53_52;2.A_64_63;2.A_65_64;2.A_66_65;2.A_67_66;2.A_102_101;2.A_106_105;2.A_107_106;2.A_110_109;2.A_157_156;2.A_164_163 14.0 0.7 18.0 0.75 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2'] ['677', '843'] ['118.84', '46.53'] ['49.37', '19.57'] ['0.30', '0.18'] ['4.58', '4.39'] ['-25.33', '-135.41'] ['C2', 'O2'] ['2.38', '2.15'] ['0.54', '0.47'] ['24', '51'] GSH -713705 149 6ATO__C__GSH 0.957 0.082 16.91 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.069;0.072;0.078;0.065;0.102;0.071;0.075;0.095;0.106;0.103;0.102;0.083;0.093;0.104;0.104;0.095;0.107;0.117;0.081;0.11;0.088;0.076;0.072;0.099;0.085;0.088;0.135;0.19;0.129;0.126;0.099;0.114;0.073;0.072;0.064;0.073;0.069;0.166;0.112 -0.357;-0.295;-0.5;-0.349;0.265;-0.551;-0.419;-0.206;0.515;0.689;-0.053;-0.385;0.21;0.393;0.308;0.27;0.035;0.175;-0.032;0.684;-0.027;-0.649;-0.509;0.304;-0.108;0.213;0.486;3.451;0.382;0.125;0.37;0.777;-0.43;-0.509;-0.941;-0.587;-0.357;nan;nan 0.97;0.952;0.954;0.959;0.988;0.961;0.955;0.96;0.963;0.975;0.966;0.963;0.964;0.972;0.99;0.979;0.972;0.962;0.968;0.921;0.943;0.944;0.932;0.936;0.929;0.913;0.925;0.898;0.973;0.975;0.978;0.963;0.949;0.973;0.968;0.947;0.978;0.875;0.928 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.46;14.32;15.15;20.92;14.5;13.59;15.47;14.92;17.4;13.6;15.7;16.62;15.31;16.95;15.87;18.27;18.07;18.0;22.02;21.2;21.38;22.33;22.45;13.95;12.86;17.37;15.02;12.04;13.65;12.83;15.27;15.47;18.68;15.63;15.25;14.1;16.29;16.33;11.85;12.87;11.5;12.55;12.34;15.72;15.83;14.69;19.26;18.75;16.59;21.27;19.87;22.6;21.06;21.61;17.21;13.8;18.5;15.11;13.87;14.0;19.3;18.09;14.79;12.04;15.51;16.69;16.74;13.82;16.14;16.35;20.72;25.19;19.88;13.63;13.1;11.99;15.17;11.94;11.21;14.73;15.94;11.7;11.99;13.03;13.46;11.82;12.05;12.0;13.51;13.74;12.56;11.86;13.95;15.35;19.64;15.51;15.48;15.0;16.02;15.45;16.05;12.54;14.52;12.72;12.95;14.21;13.04;13.89;16.49;18.06;14.84;12.66;15.24;16.72;12.89;13.64;13.21;14.66;14.96;14.17;13.12;13.32;15.82;15.33;14.52;13.65;13.71;14.5;14.83;16.25;14.53;16.01;12.04;12.1;11.64;13.24;12.41;13.11;12.76;11.37;12.44;13.12;12.46;14.42;13.86;13.06;14.37;14.95;11.16;10.7;11.78;12.21;13.5;13.08;16.55;15.65;16.55;22.52;22.99;12.2;12.86;13.24;13.59;13.35;10.83;11.33;13.19;14.06;11.32;14.41;12.77;16.27;12.15;10.73;14.63;13.23;12.54;11.96;12.52;13.32;18.59;20.02;20.78;19.44;26.08;23.99;38.18;42.1;39.19;23.87;28.54;27.42;31.37;24.03;23.68;28.46;27.55;25.96;27.24;34.97;33.48;24.97;29.39;36.29;27.45;21.53;22.75;24.15;23.41;21.5;23.09;22.37;21.73;22.44;21.49;27.3;27.9;23.06;19.74;22.38;22.4;23.66;23.59;23.16;21.57;33.88;30.07;28.83;31.8;29.02;36.22;41.44;36.91;39.53;45.2;30.08;35.03;38.7;35.54;33.21;37.1;32.45;42.31;33.98;35.99;29.81;45.42;15.12;15.46;12.53;12.98;16.32;14.58;14.75;15.86;15.12;19.61;18.22;11.67;11.25;11.6;12.98;12.97;13.71;17.36;20.74;19.08;13.5;11.4;13.44;13.06;13.68;15.33;16.68;16.27;17.4;12.85;12.84;16.5;17.21;15.75;16.83;18.65;16.9;17.32;16.19;19.11;19.57;16.89;15.67;17.5;15.39;18.16;17.21;14.34;16.34;17.75;22.82;22.85;28.78;33.3;16.68;14.26;13.66;17.82;15.99;15.32;15.93;17.79;19.93;18.71;18.15;13.91;14.39;14.19;15.12;15.21;14.48;15.21;15.31;13.12;16.12;14.92;16.95;42.52;44.66;38.45;41.04;31.06;37.67;42.9;35.52;51.03;51.03;51.03;46.14;49.24;49.24;49.24;37.27;37.27;45.21;51.48;42.62;42.62;42.62;26.06;22.69;32.59;26.43;23.68;36.01;38.61;26.13;31.27;31.27;31.27;39.11;31.72;31.72;31.72;28.42;28.42;43.21;46.33;31.36;31.36;31.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;9;9;9;12;9;12;10;10;8;8;9;8;10;12;6;9;9;10;9;9;9;12;12;12;12;10;5;6;9;9;10;12;13;8;8 12;11;11;4;8;8;8;11;8;11;9;9;7;7;8;7;9;11;5;8;8;9;8;8;8;11;11;12;11;9;4;5;8;8;9;11;12;8;8 12;11;11;4;8;8;8;11;8;11;9;9;7;7;8;7;9;11;5;8;8;9;8;8;8;11;11;12;11;9;4;5;8;8;9;11;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ATO_A:TYR.8-.;6ATO_A:PHE.9-.;6ATO_A:ARG.12-.;6ATO_A:GLY.13-.;6ATO_A:MET.15-.;6ATO_A:ILE.34-.;6ATO_A:LEU.40-.;6ATO_A:ARG.44-.;6ATO_A:LEU.49-.;6ATO_A:PHE.51-.;6ATO_A:GLN.52-.;6ATO_A:GLN.53-.;6ATO_A:VAL.54-.;6ATO_A:PRO.55-.;6ATO_A:MET.56-.;6ATO_A:VAL.65-.;6ATO_A:GLN.66-.;6ATO_A:ARG.68-.;6ATO_A:ALA.69-.;6ATO_A:ILE.70-.;6ATO_A:LEU.71-.;6ATO_A:GLU.103-.;6ATO_A:LEU.106-.;6ATO_A:LEU.107-.;6ATO_A:ILE.218-.;6ATO_A:PHE.219-.;6ATO_A:ARG.220-.;6ATO_A:PHE.221-.;6ATO_B:ARG.68-.;6ATO_B:GLU.96-.;6ATO_B:GLY.97-.;6ATO_B:ALA.99-.;6ATO_B:ASP.100-.;6ATO_B:LEU.101-.;6ATO_B:LYS.126-.;6ATO_B:ARG.130-.;6ATO_B:TYR.131-.;6ATO_D:MPD..-.;6ATO_F:MPD..-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.23;13.8;17.78;14.12;19.0;12.88;13.93;14.76;17.72;15.82;17.25;17.17;16.1;16.35;18.35;18.49;15.06;19.84;21.04;23.56 15.229999542236328;13.800000190734863;17.780000686645508;14.120000839233398;19.0;12.880000114440918;13.929999351501465;14.760000228881836;17.720001220703125;15.820000648498535;17.25;17.170000076293945;16.100000381469727;16.349998474121094;18.349998474121094;18.489999771118164;15.0600004196167;19.84000015258789;21.040000915527344;23.559999465942383 15.329999923706055;14.760000228881836;14.71000051498413;14.369999885559082;15.234999656677246;15.739999771118164;15.510000228881836;16.829999923706055;17.780000686645508;16.6200008392334;18.074999809265137;17.780000686645508;16.41999912261963;17.720001220703125;17.780000686645508;18.349998474121094;19.47000026702881;18.125;17.790000915527344;18.71000099182129 False 20.0 20.0 0.0 0.2746713161468506 2.1281161308288574 1.55 0.2079 0.1695 4.44 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.95 0.45 4403.0 1.2313042846694144 23.64856064588669 20.0 1.55 1.55 2.15 6ATO True 0.0383999999999999 False True 6ATO_GSH_C 6ato 2017-08-29 monomeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.55 6ato__1__1.A__1.C_1.D 6ato 1 artifact 32 16 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D A;A 2;3 6ato__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 78.11619999999999;28.782249999999994;13.977500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 13 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_44_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A A 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.L;1.D A;A 4;3 1.A_44_43;1.A_67_66;1.A_14_13;1.A_53_52;1.A_68_67;1.A_66_65;1.A_54_53 1.A_8_7;1.A_9_8;1.A_13_12;1.A_14_13;1.A_40_39;1.A_44_43;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_219_218 15.0 1.24 18.0 1.24 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.49'] ['49.12'] ['0.47'] ['4.43'] ['-25.79'] ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.60', '-2.84'] ['1.34', '1.21'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.89'] ['-3.55'] ['110.20'] ['SG2'] ['2.31'] ['0.70'] ['6'] Pass GSH -713707 151 6ATO__H__GSH 0.954 0.074 18.82 1.0 20.0 1.0 B 301.0 H 2.0 . True 0.117;0.092;0.105;0.13;0.061;0.093;0.06;0.111;0.079;0.06;0.065;0.077;0.064;0.078;0.083;0.063;0.074;0.109;0.094;0.067;0.082;0.077;0.11;0.082;0.088;0.081;0.084;0.099;0.09;0.104;0.115;0.129;0.099;0.106;0.069;0.066;0.083;0.139;0.086;0.074;0.118;0.106;0.129;0.152 0.175;-0.401;0.497;1.169;-0.642;0.123;-0.639;-0.154;-0.483;-0.634;-0.48;-0.137;-0.742;-0.074;-0.413;-0.574;-0.456;0.605;-0.06;-0.69;-0.208;-0.137;0.088;-0.403;0.06;-0.115;-0.123;0.304;0.12;-0.018;0.745;0.382;0.409;0.557;-0.757;-0.69;-0.178;1.39;-0.076;-0.232;0.192;0.784;nan;nan 0.962;0.966;0.949;0.944;0.949;0.917;0.973;0.961;0.957;0.969;0.954;0.935;0.947;0.936;0.937;0.979;0.923;0.869;0.903;0.935;0.931;0.952;0.875;0.913;0.938;0.95;0.951;0.93;0.97;0.959;0.981;0.973;0.977;0.965;0.948;0.974;0.926;0.944;0.926;0.932;0.848;0.865;0.887;0.875 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.16;10.7;11.78;12.21;13.5;13.08;16.55;15.65;16.55;22.52;22.99;14.06;12.59;12.4;15.68;13.38;13.46;19.53;19.9;16.97;13.24;14.83;16.79;16.67;15.67;19.06;16.2;17.71;17.48;17.26;18.36;20.11;20.59;18.53;23.79;24.58;20.36;18.81;20.39;19.35;18.49;19.52;19.34;22.22;20.74;20.31;20.53;20.39;25.56;20.25;24.25;27.33;37.75;19.39;21.96;16.43;18.62;19.6;26.73;32.5;33.89;54.59;18.26;18.54;15.11;18.94;20.27;22.7;19.87;20.52;19.17;21.31;24.0;14.57;15.07;13.47;14.96;16.22;18.88;16.25;16.76;16.25;17.35;18.58;17.74;17.13;18.37;21.08;23.22;15.33;16.91;17.25;17.44;21.05;15.17;20.96;17.96;19.24;18.77;23.63;20.0;20.4;23.11;24.3;26.49;29.16;21.1;23.54;19.05;15.03;16.29;17.85;16.64;16.99;17.33;16.6;17.44;20.12;20.82;17.07;17.57;22.65;21.6;17.79;13.42;16.78;16.66;16.44;14.6;14.7;19.34;20.91;25.1;23.66;14.72;14.72;14.72;14.72;13.58;17.29;18.09;18.65;25.78;22.67;25.69;25.1;23.09;24.49;23.87;20.74;20.91;20.57;26.08;21.84;19.11;20.95;20.05;21.52;23.09;20.2;21.75;20.95;21.84;34.12;37.75;28.17;20.62;17.62;24.87;22.3;20.1;20.87;25.11;19.95;29.11;34.49;29.07;16.76;17.66;15.92;17.47;20.88;15.83;18.61;18.01;16.68;17.54;17.64;16.05;17.89;18.92;17.74;18.09;16.72;15.68;15.31;17.81;18.81;20.66;20.75;20.6;21.22;26.17;27.63;24.75;17.09;17.26;14.39;17.2;15.06;20.24;20.53;17.82;21.68;17.5;15.88;18.18;18.89;15.34;17.27;19.02;15.52;18.07;18.18;17.55;20.13;25.68;19.99;16.7;15.88;15.91;16.26;21.67;19.11;21.05;29.37;20.46;15.61;17.24;18.11;18.99;23.55;19.79;23.42;16.43;15.42;19.08;16.54;12.81;18.25;13.75;16.21;14.1;12.1;13.58;16.16;13.22;14.62;17.48;18.24;14.6;15.13;17.03;13.93;15.46;22.13;17.96;15.12;15.46;12.53;12.98;16.32;14.58;14.75;15.86;15.12;19.61;18.22;12.21;16.3;13.27;14.79;14.9;13.45;16.78;12.57;14.38;16.57;15.61;12.31;16.97;16.09;15.17;19.45;20.59;17.5;19.08;28.55;24.79;28.22;17.72;20.57;22.73;25.82;19.71;28.32;23.0;28.05;23.68;23.49;24.77;26.67;24.31;23.42;27.43;30.58;25.44;24.93;33.04;25.39;19.55;30.63;29.54;26.53;27.15;25.45;24.07;24.67;27.54;25.96;27.32;38.4;43.34;30.25;29.53;23.74;25.71;20.87;24.56;28.41;34.71;33.53;37.15;38.15;29.8;40.57;40.02;42.47;49.84;36.68;48.96;36.29;37.12;47.13;49.01;39.6;36.89;33.15;37.25;28.69;40.97;36.69;52.05;35.81;37.86;33.52;33.72;41.07;41.57;36.05;36.31;42.97;42.97;42.97;40.23;40.46;40.46;40.46;49.28;49.28;49.89;43.26;43.58;43.58;43.58;30.75;41.28;42.19;16.78;28.08;30.97;32.77;21.29;36.9;36.9;36.9;50.63;20.13;20.13;20.13;33.7;33.7;37.17;39.32;25.55;25.55;25.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;6;9;12;12;12;8;8 11;9;4;5;8;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;8;8 11;9;4;5;8;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ATO_A:ARG.68-.;6ATO_A:GLU.96-.;6ATO_A:GLY.97-.;6ATO_A:ALA.99-.;6ATO_A:ASP.100-.;6ATO_A:LEU.101-.;6ATO_A:MET.104-.;6ATO_A:LYS.126-.;6ATO_A:ARG.130-.;6ATO_A:TYR.131-.;6ATO_B:TYR.8-.;6ATO_B:PHE.9-.;6ATO_B:ARG.12-.;6ATO_B:GLY.13-.;6ATO_B:ARG.14-.;6ATO_B:MET.15-.;6ATO_B:ILE.34-.;6ATO_B:LEU.40-.;6ATO_B:ASP.41-.;6ATO_B:ARG.44-.;6ATO_B:LEU.49-.;6ATO_B:PHE.51-.;6ATO_B:GLN.52-.;6ATO_B:GLN.53-.;6ATO_B:VAL.54-.;6ATO_B:PRO.55-.;6ATO_B:MET.56-.;6ATO_B:LEU.64-.;6ATO_B:VAL.65-.;6ATO_B:GLN.66-.;6ATO_B:THR.67-.;6ATO_B:ARG.68-.;6ATO_B:ALA.69-.;6ATO_B:ILE.70-.;6ATO_B:GLU.103-.;6ATO_B:LEU.106-.;6ATO_B:LEU.107-.;6ATO_B:ALA.215-.;6ATO_B:ILE.218-.;6ATO_B:PHE.219-.;6ATO_B:ARG.220-.;6ATO_B:PHE.221-.;6ATO_I:MPD..-.;6ATO_J:MPD..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 18.57;17.22;19.37;16.54;20.59;17.99;14.9;16.88;16.74;18.99;19.46;16.48;19.89;14.12;20.19;18.19;20.46;23.48;20.94;25.4 18.56999969482422;17.220001220703125;19.369998931884766;16.540000915527344;20.59000015258789;17.989999771118164;14.899999618530273;16.8799991607666;16.740001678466797;18.989999771118164;19.459999084472656;16.479999542236328;19.889999389648438;14.120000839233398;20.190000534057617;18.190000534057617;20.459999084472656;23.479999542236328;20.940000534057617;25.399999618530273 17.959999084472656;18.0;17.670000076293945;17.394999504089355;18.02999973297119;18.550000190734863;18.215001106262207;19.889999389648438;20.530000686645508;19.989999771118164;20.65999984741211;20.65999984741211;20.215001106262207;20.5600004196167;20.729999542236328;20.94999885559082;20.94999885559082;20.94999885559082;20.530000686645508;20.94499969482422 False 20.0 20.0 0.0 0.2955005168914795 2.1281161308288574 1.55 0.2079 0.1695 4.44 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.95 0.45 4403.0 1.2313042846694144 23.64856064588669 20.0 1.55 1.55 2.15 6ATO True 0.0383999999999999 False True 6ATO_GSH_H 6ato 2017-08-29 monomeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.55 6ato__2__1.B__1.H_1.I 6ato 2 artifact 33 20 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.H;1.I B;B 2;3 6ato__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 71.55515;8.2005;18.824900000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 16 14 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.B B 1 221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.I;1.M B;B 3;4 1.B_14_11;1.B_67_64;1.B_44_41;1.B_53_50;1.B_66_63;1.B_54_51 1.B_8_5;1.B_9_6;1.B_13_10;1.B_14_11;1.B_40_37;1.B_44_41;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_55_52;1.B_65_62;1.B_66_63;1.B_67_64;1.B_68_65;1.B_219_216 15.0 1.23 18.0 1.28 23.0 ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.79', '-2.79'] ['1.34', '1.21'] ['CG1,CB1,CA1', 'CB2,CA2,N2'] ['29', '34'] ['113.84', '111.28'] ['2.33', '1.43'] ['2.57', '1.64'] ['-2.86', '-2.83'] ['107.17', '107.25'] Pass GSH -714153 9 6NV6__O__GSH 1.0 B 301.0 O 3.0 . True nan;nan;nan nan;nan;nan nan;nan;nan 1.0;1.0;1.0 49.43;52.92;85.89 [False, False, False] .;.;. 1;1;1 1;1;1 1;1;1 I;I;I N;N;N ['Ligand'];['Ligand'];['Ligand'] True;True;True 6NV6_W:CL..-.;6NV6_AA:CL..-.;6NV6_BA:CL..-. 0.0 0.0 0.0 0.0 0.0 False False O . 3.0 20.0 20.0 0.0 False 41.09;47.05;43.82;37.46;43.8;52.05;48.56;59.32;61.44;64.79;59.97;64.97;67.44;58.61;62.28;69.41;68.19;73.61;63.18;68.31 41.09000015258789;47.04999923706055;43.81999969482422;37.46000289916992;43.79999923706055;52.04999923706055;48.560001373291016;59.31999969482422;61.44000244140625;64.78999328613281;59.970001220703125;64.97000122070312;67.44000244140625;58.6099967956543;62.28000259399414;69.41000366210938;68.18999481201172;73.61000061035156;63.18000030517578;68.31000518798828 35.66499900817871;37.14999771118164;35.98499870300293;36.60499954223633;35.08000183105469;37.994998931884766;40.13999938964844;41.52000045776367;47.480003356933594;43.81999969482422;47.75;52.04999923706055;52.04999923706055;47.22999954223633;41.21000099182129;59.42000198364258;61.209999084472656;61.10499954223633;59.970001220703125;63.349998474121094 False 20.0 20.0 0.0 0.1303927898406982 1.6817708015441897 2.65 0.2259 0.1769 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 6491.0 45.00322310842342 41.12999725341797 2.65 2.65 2.0 6NV6 False 0.0489999999999999 6NV6_GSH_O 6nv6 2019-02-04 monomeric X-RAY DIFFRACTION TRANSFERASE 7.25 2.65 6nv6__2__1.B__1.O 6nv6 2 artifact 21 14 1.B B 1 207 Pfam__PF00043,Pfam__PF13409,UniProt__Q8PG02 1.B B 1 207 Pfam__PF00043,Pfam__PF13409,UniProt__Q8PG02 1.O B 3 6nv6__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -41.4058;22.0153;-10.692650000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 14 1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_14_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:hydrophobic_contacts;1.B_14_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_102_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_9_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_17_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 207 Pfam__PF00043,Pfam__PF13409,UniProt__Q8PG02 1.B B 1 207 Pfam__PF00043,Pfam__PF13409,UniProt__Q8PG02 1.CB B 4 1.B_36_35;1.B_41_40;1.B_17_16;1.B_9_8;1.B_14_13;1.B_55_54;1.B_69_68;1.B_67_66;1.B_68_67;1.B_102_101 1.B_9_8;1.B_12_11;1.B_13_12;1.B_14_13;1.B_15_14;1.B_17_16;1.B_34_33;1.B_35_34;1.B_36_35;1.B_41_40;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_102_101;1.B_114_113;1.B_118_117 2.2 18.0 2.81 23.0 ['C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '3406', '1178', '1624', '285', '285'] ['61.37', '94.68', '169.30', '170.31', '71.27', '73.71'] ['50.12', '52.69', '10.47', '9.13', '12.11', '10.61'] ['13.76', '0.03', '1.12', '1.07', '4.06', '8.52'] ['0.00', '4.20', '0.34', '0.18', '0.35', '0.35'] ['34.27', '-15.52', '3.66', '-176.73', '-79.58', '96.67'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.07', '5.80', '-2.38', '5.57'] ['1.19', '1.46', '1.18', '1.45'] ['CB1,CA1,C1', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3', 'O32,C3,CA3'] ['93', '1899', '3342', '34', '3515', '366', '1637', '34', '655', '241', '303'] ['110.30', '122.95', '111.16', '111.28', '120.45', '116.54', '122.99', '114.19', '121.37', '113.06', '112.74'] ['2.38', '1.69', '2.72', '1.43', '2.10', '2.02', '2.15', '1.12', '2.48', '3.08', '3.47'] ['0.19', '0.01', '0.33', '3.72', '0.00', '3.05', '0.08', '2.15', '0.04', '0.27', '0.20'] ['2.11', '-2.60', '-3.49', '-4.28', '-2.30', '6.12', '-3.49', '-4.67', '3.91', '-5.14', '2.69'] ['115.33', '118.56', '101.66', '105.18', '115.61', '128.89', '115.50', '108.94', '131.06', '97.22', '122.09'] GSH -725386 1057 2WYO__J__GSH 0.735 0.314 92.64 1.0 20.0 1.0 C 1556.0 J 2.0 . True 0.204;0.181;0.193;0.24;0.203;0.216;0.2;0.185;0.162;0.135;0.148;0.161;0.169;0.139;0.146;0.204;0.129;0.155;0.104;0.147;0.162;0.187;0.146;0.175;0.145;0.121;0.17;0.181;0.153;0.12;0.241;0.178;0.195;0.151;0.193;0.186;0.137;0.087 -0.543;-0.367;-0.556;-0.198;-0.119;0.022;-0.56;-0.194;-0.311;-0.719;-1.018;-0.803;-0.731;-0.999;-0.922;-0.109;-1.117;-0.93;-1.165;-0.705;-0.563;-0.529;-0.962;-0.781;-1.009;-0.866;-0.463;-0.637;-0.874;-0.995;0.286;-0.687;-0.606;-0.663;-0.63;-0.782;-0.745;nan 0.976;0.968;0.928;0.943;0.939;0.971;0.965;0.961;0.976;0.978;0.97;0.99;0.985;0.974;0.947;0.875;0.928;0.914;0.973;0.983;0.969;0.951;0.977;0.975;0.979;0.987;0.969;0.944;0.972;0.926;0.958;0.948;0.978;0.978;0.945;0.884;0.959;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.72;24.96;25.28;25.29;25.05;25.13;24.5;25.07;27.26;28.23;27.68;25.46;25.3;25.32;25.17;25.38;26.36;26.24;27.02;31.59;32.67;32.67;32.54;33.24;35.51;39.14;40.2;41.87;32.9;33.1;32.84;32.96;33.21;33.75;33.94;34.44;32.54;32.58;31.71;31.7;32.94;34.43;37.72;33.94;30.68;30.07;30.1;30.13;29.7;29.29;29.32;30.07;30.11;29.74;29.92;30.05;30.14;30.66;31.01;29.14;28.76;28.5;28.39;28.55;29.13;28.44;28.51;28.21;28.23;28.44;31.11;28.39;28.49;28.19;28.3;28.63;29.58;27.78;27.4;26.9;27.37;27.46;28.29;29.32;28.34;29.99;28.05;29.14;18.82;18.47;18.51;18.71;18.03;18.38;16.85;18.67;18.48;19.03;18.81;18.0;16.55;17.78;20.2;21.06;21.27;21.06;21.37;21.77;20.89;22.01;22.88;24.18;24.57;22.65;22.13;20.91;20.68;20.67;28.39;29.06;29.45;30.27;28.92;30.46;32.48;31.75;29.25;29.1;28.82;28.58;29.39;30.16;31.55;32.61;31.66;28.67;28.83;28.07;28.72;29.28;31.48;35.01;37.15;38.88;39.06;39.14;26.84;25.83;24.82;25.05;26.06;27.2;29.56;28.35;23.4;22.27;21.52;20.93;22.21;22.02;22.22;21.13;20.77;20.95;21.36;20.53;21.02;21.44;21.1;20.98;20.91;20.13;20.47;21.41;23.56;27.43;27.61;29.72;18.95;19.26;19.26;19.05;19.55;19.84;21.49;21.35;23.3;21.71;21.44;17.71;19.67;20.3;20.63;20.43;20.07;20.33;19.56;23.05;20.24;22.93;21.73;21.11;21.77;21.74;21.73;22.11;23.74;25.32;25.77;26.55;27.78;26.57;21.94;22.18;22.07;21.46;22.23;22.78;22.59;22.95;23.5;23.78;23.01;22.49;22.04;23.82;24.14;23.71;23.44;24.39;25.77;27.47;26.64;28.72;26.58;28.28;32.07;23.35;23.05;22.93;22.82;22.89;22.6;22.87;23.51;23.51;23.14;23.24;23.7;24.53;24.95;25.02;27.04;27.3;27.53;27.77;27.1;28.44;26.39;22.11;21.95;21.7;21.51;21.95;22.54;23.48;22.93;25.39;21.61;21.39;21.59;22.01;21.25;20.61;20.7;19.98;20.57;19.95;20.15;21.59;21.49;21.42;21.44;21.7;21.82;21.35;23.59;24.16;24.31;24.32;24.48;26.6;29.13;31.14;32.37;32.07;32.34;26.61;27.11;27.26;27.09;27.41;29.24;30.86;31.13;30.81;23.24;22.77;22.1;22.34;22.69;64.16;64.72;62.42;64.72;64.69 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;9;9;8;9;7;7;7;12;8;8;8;10;9;10;12;9;8;9;10;13;12;12;7;8;13;8;9;8;10;12;8;12;10;6;5 11;8;9;8;8;7;8;6;6;6;11;7;7;7;9;8;9;11;8;7;8;9;12;11;11;6;7;12;7;8;7;9;11;7;11;9;5;5 11;8;9;8;8;7;8;6;6;6;11;7;7;7;9;8;9;11;8;7;8;9;12;11;11;6;7;12;7;8;7;9;11;7;11;9;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WYO_C:ARG.126-.;2WYO_C:ASP.128-.;2WYO_C:GLU.150-.;2WYO_C:ILE.151-.;2WYO_C:ASN.152-.;2WYO_C:THR.153-.;2WYO_C:ILE.154-.;2WYO_C:SER.155-.;2WYO_C:CYS.156-.;2WYO_C:SER.157-.;2WYO_C:PHE.158-.;2WYO_C:VAL.265-.;2WYO_C:VAL.266-.;2WYO_C:VAL.267-.;2WYO_C:GLN.268-.;2WYO_C:ASN.270-.;2WYO_C:GLU.271-.;2WYO_C:ARG.272-.;2WYO_C:ASN.273-.;2WYO_C:THR.274-.;2WYO_C:ASP.276-.;2WYO_C:GLN.277-.;2WYO_C:TYR.329-.;2WYO_C:PHE.330-.;2WYO_C:ARG.331-.;2WYO_C:SER.332-.;2WYO_C:THR.333-.;2WYO_C:TYR.334-.;2WYO_C:VAL.335-.;2WYO_C:ASP.338-.;2WYO_C:THR.368-.;2WYO_C:GLU.503-.;2WYO_C:PHE.507-.;2WYO_C:THR.535-.;2WYO_C:ARG.537-.;2WYO_C:LYS.539-.;2WYO_C:ALA.553-.;2WYO_K:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 93.66;94.01;94.46;94.72;94.78;93.83;93.58;93.39;93.04;92.64;92.84;92.28;90.03;93.04;94.12;91.67;90.86;90.51;90.33;89.0 93.65999603271484;94.01000213623047;94.45999908447266;94.7199935913086;94.77999877929688;93.83000183105469;93.58000183105469;93.38999938964844;93.04000091552734;92.63999938964844;92.84000396728516;92.27999877929688;90.02999877929688;93.04000091552734;94.1199951171875;91.66999816894531;90.86000061035156;90.51000213623047;90.33000183105469;89.0 27.469999313354492;28.3149995803833;28.130000114440918;27.020000457763672;28.220001220703125;28.280000686645508;28.440000534057617;28.505000114440918;28.720001220703125;28.67500114440918;29.984999656677246;29.135001182556152;29.130001068115234;30.085000038146973;29.984999656677246;29.130001068115234;29.31999969482422;29.989999771118164;29.280000686645508;31.605000495910645 False 20.0 20.0 0.0 0.6513266563415527 5.110740423202515 3.15 0.2767 0.2026 14.86 2.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 4.16 15702.0 2.307538530613572 26.371922023654243 25.18000030517578 3.15 3.15 2.70 2WYO True 0.0741 False False 2WYO_GSH_J 2wyo 2009-11-17 dimeric X-RAY DIFFRACTION LIGASE 3.15 2wyo__1__1.C__1.J 2wyo 1 artifact 22 14 1.C C 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.C C 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.J C 2 2wyo__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -19.93745;-14.52495;-30.75185 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 14 1.C_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_157_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_157_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.C_157_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_157_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_272_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_272_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_273_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_126_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_334_type:hydrophobic_contacts;1.C_331_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_537_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.C C 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.C_157_145;1.C_273_248;1.C_537_478;1.C_155_143;1.C_334_309;1.C_126_120;1.C_272_247;1.C_331_306 1.C_126_120;1.C_128_122;1.C_152_140;1.C_154_142;1.C_155_143;1.C_156_144;1.C_157_145;1.C_158_146;1.C_268_243;1.C_271_246;1.C_272_247;1.C_273_248;1.C_274_249;1.C_276_251;1.C_277_252;1.C_330_305;1.C_331_306;1.C_332_307;1.C_334_309;1.C_368_343;1.C_503_444;1.C_537_478 15.0 3.31 18.0 1.38 23.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '928', '1831', '3545', '3406', '3314', '1178', '1624', '285', '285'] ['62.23', '39.04', '38.84', '56.31', '49.12', '48.47', '115.72', '115.93', '63.10', '63.18'] ['29.55', '5.37', '5.60', '30.53', '20.52', '21.45', '5.57', '5.08', '19.10', '18.27'] ['1.22', '17.64', '11.32', '2.00', '0.01', '0.04', '44.13', '43.49', '16.61', '17.32'] ['0.82', '0.00', '0.00', '0.28', '2.00', '2.17', '0.00', '0.00', '0.00', '0.00'] ['148.13', '134.77', '-44.50', '-36.82', '-110.68', '69.63', '57.58', '-122.09', '66.28', '-113.82'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.48', '9.83'] ['1.42', '1.42'] ['O12,C1,O11', 'OE1,CD1,CG1', 'C2,CA2,N2', 'O32,C3,CA3'] ['7200', '2669', '3342', '303'] ['124.09', '122.02', '111.16', '112.74'] ['2.27', '1.83', '2.72', '3.47'] ['0.01', '0.02', '0.03', '0.13'] ['-2.40', '-2.04', '2.29', '2.59'] ['118.65', '118.29', '117.39', '121.74'] ['HB13', 'HA1', 'CG1', 'HG12'] ['2.04', '1.79', '2.61', '2.18'] ['0.58', '0.48', '0.47', '0.44'] ['244', '245', '246', '247'] Fail GSH -725390 1061 2WYO__N__GSH 0.956 0.187 49.61 1.0 20.0 1.0 D 1556.0 N 2.0 . True 0.186;0.194;0.253;0.222;0.167;0.192;0.195;0.227;0.21;0.186;0.16;0.157;0.21;0.186;0.145;0.193;0.154;0.331;0.16;0.171;0.269;0.169;0.204;0.185;0.219;0.164;0.191;0.188;0.171;0.081;0.153;0.15;0.218;0.124;0.136;0.2;0.219;0.188;0.168;0.22;0.19;0.119;0.116;0.135;0.131;0.092;0.134;0.143;0.164;0.184 -0.448;-0.622;0.373;-0.301;-0.858;-0.235;-0.199;-0.316;0.068;-0.029;-0.456;-0.939;-0.066;-0.579;-0.946;-0.517;-0.846;0.654;-0.573;-0.748;-0.029;-0.478;-0.104;-0.299;0.024;-0.75;-0.544;-0.667;-0.803;-1.285;-0.642;-0.925;-0.294;-0.954;-0.821;-0.494;-0.395;-0.273;-0.827;-0.517;-0.111;-0.749;-1.204;-0.921;-0.801;-0.991;-1.044;-0.689;-0.494;-0.734 0.953;0.983;0.972;0.917;0.978;0.966;0.977;0.968;0.973;0.983;0.985;0.979;0.958;0.977;0.986;0.957;0.967;0.85;0.909;0.963;0.884;0.971;0.974;0.979;0.95;0.985;0.973;0.972;0.977;0.99;0.964;0.979;0.974;0.967;0.975;0.967;0.988;0.981;0.955;0.896;0.836;0.966;0.977;0.944;0.947;0.969;0.934;0.974;0.989;0.989 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.31;26.63;26.01;25.19;27.34;29.92;35.88;35.56;25.07;25.2;25.27;25.58;25.34;26.2;26.18;26.18;28.03;27.78;28.95;24.81;24.82;24.95;24.9;24.87;25.5;25.45;26.04;24.81;26.0;25.69;25.65;26.57;29.95;34.53;36.59;34.9;25.61;25.64;25.07;25.69;25.82;26.9;25.24;26.69;23.99;23.5;22.83;23.39;23.62;24.33;25.83;25.94;21.96;21.18;21.16;21.35;20.73;19.09;20.2;20.61;20.18;19.77;19.41;20.52;21.47;20.81;21.93;19.78;19.62;19.71;18.86;19.3;19.78;20.6;21.34;21.55;22.1;21.3;23.6;22.18;22.66;22.59;22.42;22.87;22.55;22.52;22.39;22.45;22.24;22.07;22.68;24.44;23.53;23.84;24.03;23.64;22.66;22.46;22.52;23.24;22.27;22.61;21.86;21.75;21.14;21.38;21.76;20.55;22.15;22.75;23.61;23.77;22.47;22.41;22.41;24.53;25.05;25.31;25.16;25.05;26.94;24.77;25.98;26.72;27.31;26.93;27.04;27.15;28.65;29.44;29.56;28.38;29.15;29.05;29.81;29.68;31.84;34.96;36.17;36.1;28.26;27.96;27.47;27.69;28.31;28.39;27.98;28.66;26.63;25.42;24.47;23.15;25.55;25.83;26.68;27.52;27.96;23.95;23.77;22.51;22.3;24.09;26.56;30.42;33.33;35.87;37.22;36.02;21.42;20.89;20.55;21.05;20.81;20.73;21.37;20.41;19.77;19.1;19.17;19.05;18.86;18.97;17.54;19.44;19.42;19.47;19.29;19.68;19.64;19.53;19.46;20.03;19.55;20.87;21.03;22.62;19.29;18.96;18.87;19.4;19.03;19.58;19.43;20.53;20.05;23.88;23.8;23.74;23.71;24.18;23.31;22.68;22.47;21.74;22.61;21.09;18.64;23.67;23.44;23.4;23.46;23.51;23.36;23.57;23.05;23.81;23.49;23.91;23.29;23.44;23.61;23.46;23.45;23.97;24.03;24.63;25.71;26.12;26.82;24.01;24.5;24.83;24.94;24.62;24.48;24.99;24.9;24.59;24.3;25.11;26.05;24.64;24.4;24.14;23.4;23.71;24.42;25.85;27.88;27.66;29.55;28.92;29.5;31.09;22.63;21.78;21.13;20.89;21.79;22.31;21.5;19.64;19.81;19.6;19.65;20.01;21.19;22.66;22.43;25.54;25.82;26.36;26.81;25.71;26.13;25.57;22.23;22.09;21.88;22.18;21.89;22.48;24.08;24.21;25.61;22.6;22.34;22.35;22.65;21.97;20.76;20.63;20.84;20.29;21.03;20.41;21.9;21.38;21.49;21.18;20.94;21.27;19.61;23.38;24.37;24.89;25.75;24.29;26.72;29.31;31.08;31.45;31.22;32.52;26.37;26.76;27.0;27.2;26.74;28.03;30.21;32.26;33.35;39.94;39.85;39.67;39.61;39.34;39.16;38.73;38.85;37.77;36.86;36.6;36.92;36.36;34.99;35.94;35.74;35.28;35.08;35.3;35.24;35.15;35.07;36.26;34.36;33.42;32.81;32.91;33.19;32.24;31.92;31.52;31.45;31.1;30.17;29.4;29.84;29.95;30.43;29.65;28.01;26.98;26.07;26.84;27.17;24.36;23.33;22.78;23.09;23.18;21.95;20.95;20.81;20.82;20.59;19.13;17.81;18.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;9;10;9;9;8;9;7;7;7;12;6;8;8;8;10;10;9;10;12;9;8;6;9;10;13;12;12;7;8;13;8;9;8;10;12;8;12;10;5;5;8;9;6;5;8;6;6;9 8;11;8;9;8;8;7;8;6;6;6;11;5;7;7;7;9;9;8;9;11;8;7;5;8;9;12;11;11;6;7;12;7;8;7;9;11;7;11;9;4;4;7;8;5;4;7;5;5;8 8;11;8;9;8;8;7;8;6;6;6;11;5;7;7;7;9;9;8;9;11;8;7;5;8;9;12;11;11;6;7;12;7;8;7;9;11;7;11;9;4;4;7;8;5;4;7;5;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;P;L;L;L;L 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WYO_D:MET.36-.;2WYO_D:ARG.126-.;2WYO_D:ASP.128-.;2WYO_D:GLU.150-.;2WYO_D:ILE.151-.;2WYO_D:ASN.152-.;2WYO_D:THR.153-.;2WYO_D:ILE.154-.;2WYO_D:SER.155-.;2WYO_D:CYS.156-.;2WYO_D:SER.157-.;2WYO_D:PHE.158-.;2WYO_D:ALA.159-.;2WYO_D:VAL.265-.;2WYO_D:VAL.266-.;2WYO_D:VAL.267-.;2WYO_D:GLN.268-.;2WYO_D:GLU.269-.;2WYO_D:ASN.270-.;2WYO_D:GLU.271-.;2WYO_D:ARG.272-.;2WYO_D:ASN.273-.;2WYO_D:THR.274-.;2WYO_D:ALA.275-.;2WYO_D:ASP.276-.;2WYO_D:GLN.277-.;2WYO_D:TYR.329-.;2WYO_D:PHE.330-.;2WYO_D:ARG.331-.;2WYO_D:SER.332-.;2WYO_D:THR.333-.;2WYO_D:TYR.334-.;2WYO_D:VAL.335-.;2WYO_D:ASP.338-.;2WYO_D:THR.368-.;2WYO_D:GLU.503-.;2WYO_D:PHE.507-.;2WYO_D:THR.535-.;2WYO_D:ARG.537-.;2WYO_D:LYS.539-.;2WYO_D:GLY.546-.;2WYO_D:GLY.547-.;2WYO_D:VAL.548-.;2WYO_D:MET.549-.;2WYO_D:ALA.550-.;2WYO_D:GLY.551-.;2WYO_D:VAL.552-.;2WYO_D:ALA.553-.;2WYO_D:ALA.554-.;2WYO_D:LEU.555-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 48.32;49.6;49.08;48.96;49.61;49.61;48.76;48.02;48.06;47.09;47.97;48.36;46.63;48.85;50.91;50.62;51.06;52.69;52.98;54.97 48.31999969482422;49.599998474121094;49.08000183105469;48.96000289916992;49.6099967956543;49.6099967956543;48.76000213623047;48.02000045776367;48.060001373291016;47.09000015258789;47.970001220703125;48.36000061035156;46.62999725341797;48.849998474121094;50.90999984741211;50.619998931884766;51.060001373291016;52.689998626708984;52.980003356933594;54.970001220703125 24.630001068115234;24.030000686645508;23.770000457763672;23.459999084472656;23.45499897003174;24.5;24.460000038146973;25.839999198913574;28.304999351501465;24.329999923706055;26.81999969482422;27.239999771118164;25.34000015258789;25.690000534057617;24.329999923706055;29.524999618530273;31.44999885559082;31.335000038146973;31.335000038146973;28.030000686645508 False 20.0 20.0 0.0 0.7625226974487305 5.110740423202515 3.15 0.2767 0.2026 14.86 2.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 4.16 15702.0 2.307538530613572 26.371922023654243 25.18000030517578 3.15 3.15 2.70 2WYO True 0.0741 False False 2WYO_GSH_N 2wyo 2009-11-17 dimeric X-RAY DIFFRACTION LIGASE 3.15 2wyo__1__1.D__1.N 2wyo 1 artifact 24 13 1.D D 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.D D 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.N D 2 2wyo__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 -36.8523;-0.4612;3.781 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 24 13 1.D_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_268_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_334_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_334_type:hydrophobic_contacts;1.D_277_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_273_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_157_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_548_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_549_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_331_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_537_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.D D 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.D_268_237;1.D_157_146;1.D_273_242;1.D_277_246;1.D_537_466;1.D_548_477;1.D_155_144;1.D_549_478;1.D_334_303;1.D_126_120;1.D_331_300 1.D_126_120;1.D_152_141;1.D_154_143;1.D_155_144;1.D_156_145;1.D_157_146;1.D_158_147;1.D_268_237;1.D_271_240;1.D_273_242;1.D_276_245;1.D_277_246;1.D_330_299;1.D_331_300;1.D_332_301;1.D_334_303;1.D_368_337;1.D_537_466;1.D_546_475;1.D_547_476;1.D_548_477;1.D_549_478;1.D_550_479;1.D_553_482 15.0 3.06 18.0 1.51 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['1178', '1624', '843'] ['76.82', '79.88', '48.67'] ['4.10', '3.92', '21.06'] ['37.75', '19.33', '0.15'] ['0.00', '0.00', '4.51'] ['-96.75', '85.87', '-138.96'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.91', '8.79'] ['1.41', '1.40'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '34', '303', '9832'] ['124.09', '114.19', '112.74', '123.30'] ['2.27', '1.12', '3.47', '2.49'] ['0.01', '0.81', '0.12', '0.01'] ['-2.60', '-3.48', '2.10', '-2.88'] ['118.17', '110.28', '120.03', '116.12'] ['O31'] ['2.26'] ['0.69'] ['152'] Fail GSH -725392 1063 2WYO__E__GSH 0.923 0.179 72.51 1.0 20.0 1.0 A 1556.0 E 2.0 . 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2wyo 2009-11-17 dimeric X-RAY DIFFRACTION LIGASE 3.15 2wyo__2__1.A__1.E 2wyo 2 artifact 20 9 1.A A 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.A A 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.E A 2 2wyo__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 -24.61795;22.4749;-32.65155 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 9 1.A_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_268_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_273_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_334_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_334_type:hydrophobic_contacts;1.A_157_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_331_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_537_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.A A 1 562 CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.250,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.A_268_245;1.A_157_154;1.A_273_250;1.A_537_502;1.A_155_152;1.A_334_311;1.A_126_125;1.A_331_308 1.A_126_125;1.A_128_127;1.A_152_149;1.A_154_151;1.A_155_152;1.A_156_153;1.A_157_154;1.A_158_155;1.A_268_245;1.A_271_248;1.A_273_250;1.A_274_251;1.A_276_253;1.A_277_254;1.A_331_308;1.A_332_309;1.A_334_311;1.A_368_345;1.A_537_502;1.A_553_510 15.0 3.15 18.0 1.31 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '47', '928', '1831', '3406', '1178', '1624', '285', '285'] ['50.05', '49.23', '56.59', '28.26', '29.35', '47.60', '116.59', '118.25', '82.05', '82.33'] ['32.69', '30.39', '50.12', '6.15', '6.46', '25.77', '5.64', '5.23', '13.34', '14.07'] ['9.04', '0.61', '8.97', '6.81', '1.77', '0.02', '43.26', '41.15', '4.52', '3.30'] ['3.64', '2.36', '2.13', '0.22', '0.27', '4.29', '0.00', '0.00', '0.35', '0.70'] ['-50.96', '130.65', '39.05', '145.60', '-34.96', '-119.71', '56.71', '-124.43', '96.98', '-82.69'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.31', '9.05'] ['1.42', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.06', '0.00', '0.65', '0.04'] ['2.42', '-2.66', '-2.18', '2.08'] ['121.63', '118.04', '111.74', '119.96'] ['O2', 'N1', 'O12'] ['2.20', '2.24', '2.44'] ['0.73', '0.70', '0.50'] ['108', '109', '111'] Fail GSH -725395 1066 2WYO__H__GSH 0.938 0.163 59.36 1.0 20.0 1.0 B 1556.0 H 2.0 . True 0.187;0.201;0.262;0.255;0.31;0.347;0.249;0.352;0.269;0.203;0.167;0.228;0.188;0.164;0.193;0.161;0.142;0.147;0.165;0.145;0.195;0.162;0.167;0.199;0.203;0.223;0.226;0.216;0.177;0.156;0.19;0.144;0.27;0.231;0.245;0.197;0.203;0.188;0.475;0.248;0.171;0.174;0.15;0.252;0.219;0.387;0.155;0.158;0.221 -0.677;-0.162;0.049;-0.062;1.011;1.403;-0.117;1.558;0.945;-0.005;-0.851;0.101;-0.699;-0.776;-0.517;-0.803;-0.961;-0.959;-0.851;-0.732;-0.199;-0.513;-0.511;-0.414;-0.433;-0.36;-0.369;0.131;-0.389;-0.869;-0.544;-0.748;0.591;-0.223;-0.167;-0.178;-0.428;-0.669;2.657;0.409;-0.282;-0.687;-0.782;0.325;0.149;1.215;-0.578;-0.55;-0.41 0.971;0.947;0.907;0.955;0.956;0.95;0.975;0.911;0.956;0.98;0.983;0.952;0.967;0.983;0.965;0.964;0.943;0.919;0.91;0.955;0.967;0.973;0.98;0.957;0.968;0.957;0.965;0.942;0.917;0.951;0.978;0.902;0.953;0.933;0.98;0.975;0.97;0.958;0.769;0.857;0.908;0.944;0.943;0.88;0.925;0.939;0.962;0.983;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.17;25.62;25.69;26.05;25.91;26.18;26.34;27.43;28.34;28.38;28.94;25.49;25.81;25.83;25.89;25.98;26.84;26.96;27.69;22.0;22.92;23.02;23.19;23.43;24.79;27.05;27.61;28.43;23.08;23.25;22.95;23.38;23.53;24.07;23.89;24.72;22.13;21.66;20.99;21.25;21.67;22.06;23.64;22.77;20.07;19.41;19.2;18.69;19.35;18.96;18.69;19.04;19.19;19.22;19.28;19.12;18.91;19.27;18.96;19.11;19.32;19.77;19.58;19.27;19.3;20.15;20.35;20.66;20.45;20.4;19.93;21.25;21.52;21.83;21.84;21.56;21.61;22.09;22.06;22.01;22.29;21.96;22.17;23.03;22.48;23.08;22.99;23.27;21.74;21.53;21.52;21.81;21.5;21.1;21.41;22.11;22.75;21.27;20.41;19.88;19.49;27.13;27.97;28.93;29.51;27.81;27.89;28.05;29.83;30.43;31.42;31.48;30.27;29.93;29.8;32.52;33.32;34.07;34.38;33.34;33.53;33.01;34.82;35.41;36.06;36.19;35.39;35.61;36.47;37.39;36.76;37.11;36.41;36.21;36.2;36.17;36.19;36.27;36.56;35.34;35.81;35.55;34.57;34.47;35.88;37.25;38.98;40.31;41.05;40.37;41.47;33.53;32.83;31.97;31.95;33.02;32.84;33.24;31.83;30.84;29.78;28.86;28.48;29.69;29.38;28.93;27.69;27.1;26.61;26.46;27.07;26.28;26.03;25.88;25.86;25.99;25.91;26.11;27.65;25.58;25.35;25.01;25.85;25.49;26.46;26.68;27.31;26.72;23.05;23.33;23.82;23.77;23.46;23.49;23.33;22.81;23.54;22.75;22.43;22.71;24.76;25.65;26.56;27.18;25.36;25.47;25.75;26.14;26.37;26.22;26.43;27.29;28.03;28.81;29.17;28.05;27.99;27.01;26.04;25.6;25.77;25.22;29.55;30.23;30.96;31.29;30.14;30.94;31.64;32.1;32.46;32.82;32.22;31.09;32.64;32.72;32.97;32.88;33.13;33.16;33.84;34.37;34.99;34.86;35.26;34.92;34.78;32.51;32.2;31.89;31.82;32.24;32.82;32.36;30.05;29.7;29.15;28.89;29.78;30.13;29.32;31.16;30.56;31.07;31.54;32.0;31.02;31.0;30.24;22.29;22.18;21.88;21.78;22.18;22.9;23.84;24.5;24.26;22.11;21.88;21.49;21.24;22.09;20.77;20.62;20.51;21.01;21.32;20.91;21.64;21.41;21.43;21.14;21.13;19.88;20.73;21.73;22.29;23.12;23.59;22.26;22.2;21.97;23.81;24.34;24.27;24.14;24.66;26.22;28.57;30.27;31.35;31.64;32.31;35.08;35.41;35.65;35.63;35.45;35.85;36.27;36.14;35.9;36.08;36.1;36.08;35.98;35.9;35.86;35.9;35.79;35.64;35.81;35.77;35.47;35.21;34.91;35.92;35.85;35.43;35.52;36.04;36.36;37.15;36.64;34.78;34.29;33.79;33.8;34.33;33.23;32.7;32.18;32.14;31.44;30.69;29.96;30.02;30.62;30.65;30.37;28.85;27.87;27.11;27.12;27.82;26.19;25.63;25.22;25.53;25.22;24.69;24.35;24.57;24.7;24.04;23.1;22.44;23.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;9;9;8;9;7;7;7;12;6;9;8;8;8;10;10;12;9;8;6;9;10;13;12;12;7;8;13;8;9;8;10;12;8;8;12;9;5;5;8;9;6;5;8;6;6;9 11;8;9;8;8;7;8;6;6;6;11;5;8;7;7;7;9;9;11;8;7;5;8;9;12;11;11;6;7;12;7;8;7;9;11;7;7;11;8;4;4;7;8;5;4;7;5;5;8 11;8;9;8;8;7;8;6;6;6;11;5;8;7;7;7;9;9;11;8;7;5;8;9;12;11;11;6;7;12;7;8;7;9;11;7;7;11;8;4;4;7;8;5;4;7;5;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;P;L;L;L;L ['PolymerChainResidue', 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2WYO_B:ARG.126-.;2WYO_B:ASP.128-.;2WYO_B:GLU.150-.;2WYO_B:ILE.151-.;2WYO_B:ASN.152-.;2WYO_B:THR.153-.;2WYO_B:ILE.154-.;2WYO_B:SER.155-.;2WYO_B:CYS.156-.;2WYO_B:SER.157-.;2WYO_B:PHE.158-.;2WYO_B:ALA.159-.;2WYO_B:LEU.161-.;2WYO_B:VAL.265-.;2WYO_B:VAL.266-.;2WYO_B:VAL.267-.;2WYO_B:GLN.268-.;2WYO_B:GLU.271-.;2WYO_B:ARG.272-.;2WYO_B:ASN.273-.;2WYO_B:THR.274-.;2WYO_B:ALA.275-.;2WYO_B:ASP.276-.;2WYO_B:GLN.277-.;2WYO_B:TYR.329-.;2WYO_B:PHE.330-.;2WYO_B:ARG.331-.;2WYO_B:SER.332-.;2WYO_B:THR.333-.;2WYO_B:TYR.334-.;2WYO_B:VAL.335-.;2WYO_B:ASP.338-.;2WYO_B:THR.368-.;2WYO_B:GLU.503-.;2WYO_B:PHE.507-.;2WYO_B:THR.535-.;2WYO_B:VAL.536-.;2WYO_B:ARG.537-.;2WYO_B:ASP.545-.;2WYO_B:GLY.546-.;2WYO_B:GLY.547-.;2WYO_B:VAL.548-.;2WYO_B:MET.549-.;2WYO_B:ALA.550-.;2WYO_B:GLY.551-.;2WYO_B:VAL.552-.;2WYO_B:ALA.553-.;2WYO_B:ALA.554-.;2WYO_B:LEU.555-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 57.78;58.55;58.36;58.5;57.62;59.0;59.14;58.53;56.59;59.05;60.27;60.5;58.88;61.36;62.98;60.02;59.79;60.04;59.62;60.63 57.78000259399414;58.54999923706055;58.36000061035156;58.5;57.619998931884766;59.0;59.13999938964844;58.529998779296875;56.59000015258789;59.04999923706055;60.27000045776367;60.5;58.880001068115234;61.36000061035156;62.980003356933594;60.02000045776367;59.790000915527344;60.040000915527344;59.619998931884766;60.62999725341797 33.02000045776367;33.34000015258789;29.96000099182129;28.049999237060547;30.185001373291016;33.529998779296875;30.59500026702881;32.36000061035156;34.95500183105469;28.3799991607666;28.56999969482422;27.19499969482422;25.170000076293945;27.239999771118164;31.0;31.494999885559082;34.30999946594238;34.78000259399414;34.78000259399414;28.849998474121094 False 20.0 20.0 0.0 0.7535889148712158 5.110740423202515 3.15 0.2767 0.2026 14.86 2.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 4.16 15702.0 2.307538530613572 26.371922023654243 25.18000030517578 3.15 3.15 2.70 2WYO True 0.0741 False False 2WYO_GSH_H 2wyo 2009-11-17 dimeric X-RAY DIFFRACTION LIGASE 3.15 2wyo__2__1.B__1.H 2wyo 2 artifact 23 15 1.B B 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.B B 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.H B 2 2wyo__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -42.266850000000005;7.7857;-65.51735 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 13 23 15 1.B_155_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_155_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_155_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_268_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_273_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_277_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_334_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_157_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_547_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_548_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_549_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_550_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_331_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_537_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.B B 1 562 CATH__1.10.1080.10,CATH__3.30.1490.250,CATH__3.40.50.1760,CATH__3.30.470.20,Pfam__PF03199,Pfam__PF03917,UniProt__Q57UN0 1.B_268_238;1.B_157_140;1.B_547_472;1.B_273_243;1.B_277_247;1.B_550_475;1.B_537_462;1.B_548_473;1.B_155_138;1.B_549_474;1.B_334_304;1.B_126_119;1.B_331_301 1.B_126_119;1.B_152_135;1.B_154_137;1.B_155_138;1.B_156_139;1.B_157_140;1.B_158_141;1.B_268_238;1.B_271_241;1.B_273_243;1.B_276_246;1.B_277_247;1.B_331_301;1.B_332_302;1.B_334_304;1.B_537_462;1.B_546_471;1.B_547_472;1.B_548_473;1.B_549_474;1.B_550_475;1.B_551_476;1.B_553_478 15.0 3.32 18.0 1.27 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['109.38', '107.84', '112.18', '112.01'] ['5.09', '4.61', '45.13', '45.47'] ['50.52', '47.43', '2.29', '0.72'] ['0.00', '0.00', '1.75', '3.51'] ['-63.96', '113.97', '-144.62', '35.87'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.22', '10.14'] ['1.42', '1.43'] ['O12,C1,CA1', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '85', '34', '303', '9832'] ['113.38', '109.76', '114.19', '112.74', '123.30'] ['3.41', '2.06', '1.12', '3.47', '2.49'] ['0.04', '0.07', '0.70', '0.42', '0.01'] ['2.01', '2.13', '-2.01', '2.41', '-2.18'] ['120.24', '114.15', '111.93', '121.11', '117.88'] Fail GSH -728497 94 8D0V__D__GSH 0.972 0.091 26.22 1.0 20.0 1.0 A 501.0 D 3.0 . True 0.091;0.096;0.07;0.104;0.08;0.088;0.069;0.134;0.101;0.086;0.074;0.079;0.075;0.079;0.084;0.072;0.081;0.109;0.075;0.085;0.082;0.072;0.093;0.119;0.071;0.083;0.071;0.081;0.076;0.086;0.073;0.099;0.083;0.179;0.064 -0.413;0.198;-0.474;0.175;-0.212;-0.149;-0.498;0.303;0.097;-0.296;-0.522;-0.317;-0.332;-0.05;-0.224;-0.342;-0.427;-0.332;-0.283;-0.088;0.038;-0.448;0.068;0.053;-0.452;-0.213;-0.579;-0.235;-0.356;-0.196;-0.485;-0.417;-0.127;0.764;nan 0.952;0.956;0.981;0.942;0.992;0.976;0.976;0.919;0.971;0.981;0.962;0.977;0.983;0.981;0.964;0.975;0.974;0.934;0.983;0.982;0.981;0.976;0.951;0.932;0.969;0.973;0.975;0.971;0.973;0.977;0.966;0.949;0.99;0.901;0.997 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.1;33.39;32.79;32.19;33.28;31.9;31.4;31.46;33.07;30.31;31.22;20.18;19.25;19.73;19.92;19.94;21.6;22.28;25.83;23.02;26.04;24.83;23.8;18.62;19.55;20.73;21.2;20.55;20.01;22.23;21.68;23.54;23.06;23.42;26.56;28.33;29.73;29.1;19.58;21.42;21.54;22.78;19.71;20.96;20.85;20.6;21.05;23.04;24.4;24.47;24.79;26.52;23.99;25.8;23.79;24.28;24.13;25.34;26.3;25.19;51.58;49.71;45.31;46.1;53.01;53.26;53.28;52.52;52.22;50.47;49.29;31.43;29.09;28.09;28.33;29.68;32.67;35.65;34.3;25.06;25.32;24.83;23.77;23.76;23.84;23.77;24.1;23.12;24.43;23.7;24.28;26.48;24.42;25.46;22.4;21.75;21.79;21.49;22.85;24.63;25.41;23.95;25.44;25.11;21.33;21.08;20.9;21.08;20.51;20.44;21.1;20.46;20.58;21.42;20.65;22.04;21.97;22.33;20.36;21.52;21.93;22.87;21.59;23.69;22.03;22.86;24.2;26.54;23.36;22.53;25.44;22.09;21.79;24.66;23.64;23.46;24.21;22.35;29.01;28.44;27.9;27.11;26.95;25.95;25.74;25.65;32.98;34.13;33.21;34.64;36.97;39.79;39.74;41.16;48.16;32.4;29.79;28.36;27.74;25.39;23.89;21.94;21.47;18.46;18.84;20.48;19.64;19.23;20.83;20.73;21.46;22.17;22.41;22.31;23.36;21.77;24.08;22.74;24.93;22.26;22.71;25.19;23.42;31.89;34.18;33.71;31.8;37.27;44.39;47.63;50.27;48.75;51.35;45.4;30.64;30.25;29.82;29.26;32.56;31.9;29.76;29.53;28.59;27.68;24.88;29.2;29.81;29.12;25.49;27.76;27.97;24.95;29.72;31.16;31.81;32.25;24.9;24.24;23.54;23.67;25.73;25.24;24.32;24.39;23.43;21.83;21.34;25.99;26.94;24.77;21.03;19.97;19.37;20.62;20.14;20.4;18.94;19.67;20.01;20.9;19.92;20.38;19.87;21.27;20.57;20.06;21.11;19.18;21.44;22.45;24.14;22.04;22.27;23.52;23.29;24.45;21.36;22.01;22.18;21.82;27.3;28.54;28.29;28.72;30.45;35.91;42.1;47.73;48.34;23.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;6;11;8;12;9;9;8;11;15;7;11;5;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;10;1 11;12;7;8;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;9;1 11;12;7;8;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8D0V_A:ARG.24-.;8D0V_A:TYR.82-.;8D0V_A:THR.83-.;8D0V_A:LEU.172-.;8D0V_A:ALA.238-.;8D0V_A:HIS.239-.;8D0V_A:PRO.283-.;8D0V_A:ARG.289-.;8D0V_A:LEU.291-.;8D0V_A:LEU.292-.;8D0V_A:VAL.293-.;8D0V_A:HIS.294-.;8D0V_A:TRP.295-.;8D0V_A:CYS.296-.;8D0V_A:HIS.297-.;8D0V_A:GLY.298-.;8D0V_A:LEU.335-.;8D0V_A:LYS.337-.;8D0V_A:GLY.338-.;8D0V_A:GLY.340-.;8D0V_A:CYS.342-.;8D0V_A:HIS.343-.;8D0V_A:GLY.344-.;8D0V_A:ARG.384-.;8D0V_A:THR.385-.;8D0V_A:PRO.386-.;8D0V_A:ASP.387-.;8D0V_A:THR.388-.;8D0V_A:PRO.389-.;8D0V_A:SER.391-.;8D0V_A:PHE.393-.;8D0V_A:GLU.394-.;8D0V_A:GLY.395-.;8D0V_B:LYS.216-.;8D0V_C:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 23.94;25.07;25.12;25.73;26.34;24.22;25.3;24.63;27.21;24.06;25.44;25.87;26.21;23.34;23.87;27.32;28.61;31.39;29.15;31.6 23.940000534057617;25.06999969482422;25.1200008392334;25.73000144958496;26.34000015258789;24.220001220703125;25.299999237060547;24.630001068115234;27.21000099182129;24.059999465942383;25.440000534057617;25.869998931884766;26.21000099182129;23.34000015258789;23.869998931884766;27.31999969482422;28.610000610351562;31.389999389648438;29.149999618530273;31.600000381469727 25.440000534057617;25.270000457763672;25.1200008392334;25.1200008392334;25.610000610351562;26.77500057220459;25.489999771118164;25.06999969482422;25.110000610351562;24.645000457763672;23.969999313354492;24.059999465942383;24.0049991607666;24.024999618530273;23.81999969482422;24.795000076293945;25.204999923706055;25.440000534057617;25.440000534057617;28.09000015258789 False 20.0 20.0 0.0 0.2859621047973633 0.9144177436828612 1.79 0.2019 0.1815 4.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.26 0.88 6885.0 1.6444018814682309 29.95316237079785 27.23000144958496 1.79 1.786 2.1 8D0V True 0.0204 False True 8D0V_GSH_D 8d0v 2022-05-26 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 1.79 8d0v__1__1.A__1.C_1.D 8d0v 1 ion 26 14 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.C;1.D A;A 2;3 8d0v__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 24.506800000000002;30.554150000000003;31.051650000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 18 11 1.A_387_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_394_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_337_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_294_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_384_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_343_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.G;1.C A;A 4;2 1.A_294_274;1.A_394_374;1.A_24_4;1.A_387_367;1.A_337_317;1.A_343_323;1.A_384_364 1.A_24_4;1.A_82_62;1.A_239_219;1.A_289_269;1.A_291_271;1.A_292_272;1.A_294_274;1.A_296_276;1.A_297_277;1.A_337_317;1.A_342_322;1.A_343_323;1.A_384_364;1.A_385_365;1.A_386_366;1.A_387_367;1.A_388_368;1.A_394_374 14.0 0.73 18.0 0.7 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['44.21'] ['31.62'] ['0.10'] ['3.81'] ['-85.72'] ['O31', 'OE1'] ['1.92', '2.09'] ['1.03', '0.53'] ['0', '23'] Pass GSH -728499 96 8D0V__F__GSH 0.973 0.09 26.43 1.0 20.0 1.0 B 501.0 F 3.0 . True 0.082;0.083;0.096;0.092;0.068;0.071;0.071;0.132;0.105;0.085;0.076;0.087;0.08;0.08;0.086;0.074;0.088;0.121;0.072;0.079;0.079;0.079;0.086;0.134;0.061;0.075;0.092;0.077;0.071;0.073;0.087;0.078;0.071;0.066 -0.562;-0.154;0.091;-0.139;-0.482;-0.466;-0.457;0.27;0.202;-0.322;-0.47;-0.168;-0.183;-0.02;-0.187;-0.303;-0.243;-0.144;-0.342;-0.205;-0.05;-0.317;-0.068;0.303;-0.67;-0.376;-0.227;-0.322;-0.457;-0.446;-0.092;-0.726;-0.361;nan 0.961;0.969;0.978;0.964;0.986;0.982;0.97;0.955;0.97;0.945;0.972;0.972;0.977;0.98;0.957;0.99;0.955;0.965;0.982;0.981;0.976;0.974;0.955;0.927;0.965;0.976;0.96;0.97;0.983;0.976;0.968;0.975;0.988;0.995 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.42;30.78;29.53;29.5;30.06;29.37;29.16;30.39;32.75;30.4;30.68;19.92;19.82;20.04;19.82;21.04;23.18;22.12;24.88;23.28;26.24;24.91;24.87;19.01;20.11;20.33;20.46;21.78;21.43;21.84;22.71;24.83;24.32;23.65;26.96;30.47;32.53;32.05;20.45;22.29;22.44;22.11;21.41;21.01;21.71;21.73;22.96;23.2;24.01;24.18;24.52;25.15;24.03;24.75;24.35;24.1;23.71;24.61;25.69;25.72;43.26;43.21;38.82;38.81;45.6;47.14;47.79;49.27;48.66;48.84;46.13;31.07;30.51;30.14;30.05;31.37;33.68;33.62;34.63;27.66;25.75;25.04;24.69;23.74;24.17;24.43;22.97;22.5;22.21;22.39;20.5;23.68;22.96;24.1;23.01;22.05;22.26;21.69;22.84;23.9;25.37;23.54;27.99;25.19;21.42;20.97;20.23;20.62;21.12;22.12;22.32;21.94;22.75;22.29;20.42;22.58;21.62;22.27;20.47;21.78;22.65;24.1;22.23;23.97;21.69;23.01;22.86;26.62;23.76;24.93;28.3;22.91;25.23;26.62;21.91;21.76;22.91;21.8;25.73;26.32;27.43;27.0;26.04;25.13;23.82;25.2;29.11;29.25;29.3;31.22;32.11;34.42;35.78;39.49;33.59;28.11;27.69;26.5;24.62;22.25;22.51;22.06;19.83;19.73;20.3;21.26;20.01;18.57;21.29;20.47;20.75;20.43;22.63;19.47;21.05;20.11;20.51;20.71;22.67;21.83;23.4;24.73;22.87;30.61;32.6;30.95;29.3;35.45;43.51;45.42;48.79;44.04;42.48;42.26;28.98;30.63;32.01;30.47;33.61;33.89;32.4;30.73;28.67;26.51;26.56;28.22;29.52;29.57;24.3;26.54;26.95;25.21;27.51;30.0;31.9;32.38;25.95;24.66;24.63;23.33;25.68;25.76;25.32;23.27;22.79;22.04;22.12;24.03;26.22;24.93;20.4;21.37;21.4;22.21;21.28;21.45;19.32;20.01;21.74;22.61;20.04;20.12;19.89;20.39;20.81;20.09;19.6;20.66;22.99;23.02;23.01;23.1;25.64;28.38;26.66;30.51;20.75;20.61;20.27;20.47;23.81 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;6;11;8;12;9;9;8;11;15;7;11;5;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;1 11;12;7;8;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 11;12;7;8;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8D0V_B:ARG.24-.;8D0V_B:TYR.82-.;8D0V_B:THR.83-.;8D0V_B:LEU.172-.;8D0V_B:ALA.238-.;8D0V_B:HIS.239-.;8D0V_B:PRO.283-.;8D0V_B:ARG.289-.;8D0V_B:LEU.291-.;8D0V_B:LEU.292-.;8D0V_B:VAL.293-.;8D0V_B:HIS.294-.;8D0V_B:TRP.295-.;8D0V_B:CYS.296-.;8D0V_B:HIS.297-.;8D0V_B:GLY.298-.;8D0V_B:LEU.335-.;8D0V_B:LYS.337-.;8D0V_B:GLY.338-.;8D0V_B:GLY.340-.;8D0V_B:CYS.342-.;8D0V_B:HIS.343-.;8D0V_B:GLY.344-.;8D0V_B:ARG.384-.;8D0V_B:THR.385-.;8D0V_B:PRO.386-.;8D0V_B:ASP.387-.;8D0V_B:THR.388-.;8D0V_B:PRO.389-.;8D0V_B:SER.391-.;8D0V_B:PHE.393-.;8D0V_B:GLU.394-.;8D0V_B:GLY.395-.;8D0V_E:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 24.84;25.73;26.21;27.67;27.02;24.51;24.06;24.29;25.68;23.14;24.48;26.52;27.32;23.64;24.65;28.34;28.41;30.55;30.46;31.07 24.84000015258789;25.73000144958496;26.21000099182129;27.670000076293945;27.020000457763672;24.510000228881836;24.059999465942383;24.290000915527344;25.68000030517578;23.14000129699707;24.479999542236328;26.520000457763672;27.31999969482422;23.64000129699707;24.649999618530273;28.34000015258789;28.40999984741211;30.549999237060547;30.459999084472656;31.06999969482422 25.94999885559082;25.94999885559082;25.7450008392334;26.375000953674316;25.68000030517578;27.59000015258789;27.170000076293945;25.660000801086426;25.685001373291016;25.0600004196167;24.170000076293945;24.230000495910645;24.170000076293945;24.175000190734863;24.020000457763672;25.190000534057617;25.524999618530273;26.130000114440918;28.144999504089355;25.73000144958496 False 20.0 20.0 0.0 0.3575341701507568 0.9144177436828612 1.79 0.2019 0.1815 4.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.26 0.88 6885.0 1.6444018814682309 29.95316237079785 27.23000144958496 1.79 1.786 2.1 8D0V True 0.0204 False True 8D0V_GSH_F 8d0v 2022-05-26 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 1.79 8d0v__2__1.B__1.E_1.F 8d0v 2 ion 27 12 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.E;1.F B;B 2;3 8d0v__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 52.300200000000004;10.2533;48.9627 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 19 9 1.B_394_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_337_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_297_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.B_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_343_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_384_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.H;1.E B;B 4;2 1.B_294_274;1.B_297_277;1.B_394_374;1.B_24_4;1.B_387_367;1.B_337_317;1.B_343_323;1.B_384_364 1.B_24_4;1.B_82_62;1.B_172_152;1.B_239_219;1.B_289_269;1.B_291_271;1.B_292_272;1.B_294_274;1.B_296_276;1.B_297_277;1.B_337_317;1.B_342_322;1.B_343_323;1.B_384_364;1.B_385_365;1.B_386_366;1.B_387_367;1.B_388_368;1.B_394_374 14.0 0.74 18.0 0.82 23.0 ['OE1', 'OE1'] ['1.94', '2.54'] ['0.67', '0.55'] ['11', '20'] Pass GSH -731993 5 3GUS__C__GSH__A 0.906 0.109 11.89 1.0 21.0 1.0 A 210.0 C 2.0 . A True 0.066;0.059;0.091;0.066;0.063;0.097;0.09;0.094;0.093;0.182;0.076;0.058;0.086;0.054;0.056;0.067;0.099;0.074;0.07;0.088;0.125;0.117;0.119;0.104;0.094;0.091;0.054;0.07;0.055;0.084;0.126;0.097;0.078;0.197 -0.449;-0.708;0.15;-0.708;-0.391;-0.171;0.508;0.154;0.523;1.349;-0.74;-0.502;0.166;-0.581;-0.858;-0.66;0.283;-0.774;-0.326;-0.298;0.743;0.471;0.84;0.494;-0.37;-0.275;-0.628;-0.582;-0.788;-0.236;0.941;-0.324;-0.342;nan 0.968;0.972;0.972;0.961;0.978;0.977;0.992;0.978;0.94;0.865;0.953;0.988;0.968;0.978;0.978;0.966;0.974;0.956;0.953;0.98;0.978;0.981;0.979;0.967;0.98;0.975;0.99;0.947;0.972;0.979;0.979;0.979;0.985;0.771 1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.08;9.01;9.27;9.77;9.01;8.53;8.51;9.12;8.63;9.32;8.17;9.17;8.97;9.38;9.5;9.36;9.4;10.07;11.21;11.85;12.75;12.1;11.72;9.1;8.87;8.82;8.85;9.02;9.54;8.6;8.42;8.4;8.39;8.28;8.3;8.9;9.28;12.08;10.66;10.68;12.0;8.5;8.25;7.9;8.31;7.56;7.1;7.08;7.45;6.81;6.53;6.78;7.58;7.3;6.94;8.49;7.26;7.43;7.6;7.56;7.86;8.48;7.66;7.99;8.27;8.78;8.32;7.05;8.63;8.02;18.59;17.92;18.5;18.28;16.58;15.13;13.9;13.48;12.42;12.83;12.75;12.9;13.42;13.62;19.49;20.96;21.02;21.3;20.75;22.28;22.61;25.7;24.9;14.18;14.05;13.92;14.01;13.95;14.35;14.54;16.27;15.36;11.54;10.49;9.93;10.02;10.47;10.6;8.1;8.28;8.68;8.99;8.06;7.73;7.39;8.17;7.43;7.53;7.56;7.79;8.82;8.9;8.62;9.22;8.4;8.17;8.1;7.93;8.64;9.25;10.66;10.46;12.81;8.14;8.4;8.66;9.21;8.61;8.54;11.19;9.45;8.47;8.34;8.28;8.09;8.34;8.25;8.64;8.48;9.0;8.8;9.59;8.45;9.82;9.69;11.89;12.8;7.37;7.44;7.37;8.46;7.65;7.3;8.03;7.69;8.18;7.79;8.23;9.88;7.1;6.71;6.08;6.41;6.55;6.9;6.98;8.55;7.52;5.94;6.21;6.42;6.72;6.67;6.66;6.07;6.05;6.18;6.52;6.39;6.83;6.62;9.64;5.87;5.95;6.08;6.74;5.74;6.27;7.17;6.29;6.07;6.54;6.91;6.4;6.64;6.7;8.55;7.02;7.11;7.19;7.55;6.68;7.25;7.72;7.14;7.56;7.83;7.39;7.56;7.98;7.39;7.64;6.99;7.42;7.44;8.0;7.67;7.85;8.5;9.03;9.43;8.93;9.9;9.46;9.89;10.29;10.79;9.52;10.51;10.61;10.28;12.96;13.43;14.32;15.03;13.67;13.43;14.12;12.93;13.78;12.36;13.61;14.51;6.15;6.35;6.5;7.05;6.96;8.1;9.5;9.25;6.29;6.34;6.45;6.8;5.96;5.73;6.05;6.09;5.44;6.14;7.16;7.58;7.61;6.32;6.44;6.38;7.19;6.76;7.77;8.56;8.87;41.67;40.61;39.9;38.76;37.78;36.4;34.96;33.16;32.74;32.68;32.71;32.78;32.68;32.63;32.51;32.71;32.38;32.41;30.81;30.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;10;9;20 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;20 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUS_A:TYR.7-.;3GUS_A:PHE.8-.;3GUS_A:VAL.10-A;3GUS_A:ARG.11-.;3GUS_A:GLY.12-.;3GUS_A:ARG.13-.;3GUS_A:CYS.14-.;3GUS_A:LEU.17-.;3GUS_A:TRP.38-.;3GUS_A:GLN.39-.;3GUS_A:LYS.44-.;3GUS_A:CYS.47-.;3GUS_A:TYR.49-.;3GUS_A:GLY.50-.;3GUS_A:GLN.51-.;3GUS_A:LEU.52-.;3GUS_A:PRO.53-.;3GUS_A:LYS.54-.;3GUS_A:TYR.63-.;3GUS_A:GLN.64-.;3GUS_A:SER.65-.;3GUS_A:ASN.66-.;3GUS_A:THR.67-.;3GUS_A:ILE.68-.;3GUS_A:GLU.97-.;3GUS_A:ARG.100-.;3GUS_A:CYS.101-.;3GUS_A:ILE.104-.;3GUS_A:TYR.108-.;3GUS_B:ASP.94-.;3GUS_B:GLY.95-.;3GUS_B:GLU.97-.;3GUS_B:ASP.98-.;3GUS_D:N11..-. 7.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 8.81;12.74;8.73;9.05;7.43;9.88;10.04;11.42;11.7;11.79;13.68;12.74;10.29;14.34;15.69;13.13;13.23;14.43;14.32;14.63 8.8100004196167;12.739999771118164;8.729999542236328;9.050000190734863;7.430000305175781;9.880000114440918;10.039999961853027;11.420000076293945;11.699999809265137;11.789999961853027;13.680000305175781;12.739999771118164;10.289999961853027;14.34000015258789;15.690000534057617;13.130000114440918;13.229999542236328;14.429999351501465;14.320000648498535;14.630000114440918 8.170000076293945;8.309999942779541;8.170000076293945;8.09000015258789;8.170000076293945;8.65000057220459;8.625000476837158;9.170000076293945;10.5600004196167;10.28499984741211;11.789999961853027;12.739999771118164;11.850000381469727;10.460000038146973;9.880000114440918;12.899999618530273;13.65000057220459;13.65000057220459;13.449999809265137;13.934999942779541 True 20.0 20.0 0.0 0.249821662902832 1.733367919921875 1.53 0.1950 0.1689 3.41 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 2.4 4046.0 1.1321306177094297 15.113453595215026 12.65000057220459 1.53 1.53 5.06 3GUS True 0.0261 False True 3GUS_GSH_C 3gus 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.53 3gus__1__1.A_1.B__1.C_1.D 3gus 1 holo 30 21 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D A;A 2;3 3gus__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.0854;8.0228;26.937 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 17 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;1.J A;A 3;6 1.B_98_96;1.A_13_12;1.A_52_51;1.A_51_50;1.A_38_37;1.A_65_64;1.A_44_43;1.A_66_65;1.A_64_63 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_92;1.B_98_96 3.0 2.28 18.0 2.0 23.0 ['O12,C1', 'OE1,CD1', 'CB2,CA2', 'O2,C2', 'O32,C3'] ['7199', '10000', '34', '10000', '9831'] ['1.30', '1.23', '1.53', '1.23', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.03'] ['0.00', '0.00', '0.03', '0.00', '0.00'] ['-2.19', '5.61', '-5.13', '4.15', '-2.18'] ['1.23', '1.34', '1.47', '1.31', '1.23'] ['CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3'] ['34', '366', '1637'] ['111.28', '116.54', '122.99'] ['1.43', '2.02', '2.15'] ['8.02', '0.90', '0.22'] ['-7.30', '2.79', '-2.50'] ['100.87', '122.16', '117.62'] ['SG2', 'SG2'] ['2.49', '3.01'] ['0.53', '0.48'] ['10', '11'] Some GSH -731994 6 3GUS__C__GSH__B 0.906 0.109 11.89 1.0 21.0 1.0 A 210.0 C 2.0 . B False 0.066;0.059;0.091;0.066;0.063;0.097;0.09;0.094;0.093;0.182;0.076;0.058;0.086;0.054;0.056;0.067;0.099;0.074;0.07;0.088;0.125;0.117;0.119;0.104;0.094;0.091;0.054;0.07;0.055;0.084;0.126;0.097;0.078;0.197 -0.449;-0.708;0.15;-0.708;-0.391;-0.171;0.508;0.154;0.523;1.349;-0.74;-0.502;0.166;-0.581;-0.858;-0.66;0.283;-0.774;-0.326;-0.298;0.743;0.471;0.84;0.494;-0.37;-0.275;-0.628;-0.582;-0.788;-0.236;0.941;-0.324;-0.342;nan 0.968;0.972;0.972;0.961;0.978;0.977;0.992;0.978;0.94;0.865;0.953;0.988;0.968;0.978;0.978;0.966;0.974;0.956;0.953;0.98;0.978;0.981;0.979;0.967;0.98;0.975;0.99;0.947;0.972;0.979;0.979;0.979;0.985;0.771 1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.08;9.01;9.27;9.77;9.01;8.53;8.51;9.12;8.63;9.32;8.17;9.17;8.97;9.38;9.5;9.36;9.4;10.07;11.21;11.85;12.75;12.1;11.72;9.01;8.68;8.77;8.92;8.72;8.86;8.04;8.42;8.4;8.39;8.28;8.3;8.9;9.28;12.08;10.66;10.68;12.0;8.5;8.25;7.9;8.31;7.56;7.1;7.08;7.45;6.81;6.53;6.78;7.58;7.3;6.94;8.49;7.26;7.43;7.6;7.56;7.86;8.48;7.66;7.99;8.27;8.78;8.32;7.05;8.63;8.02;18.59;17.92;18.5;18.28;16.58;15.13;13.9;13.48;12.42;12.83;12.75;12.9;13.42;13.62;19.49;20.96;21.02;21.3;20.75;22.28;22.61;25.7;24.9;14.18;14.05;13.92;14.01;13.95;14.35;14.54;16.27;15.36;11.54;10.49;9.93;10.02;10.47;10.6;8.1;8.28;8.68;8.99;8.06;7.73;7.39;8.17;7.43;7.53;7.56;7.79;8.82;8.9;8.62;9.22;8.4;8.17;8.1;7.93;8.64;9.25;10.66;10.46;12.81;8.14;8.4;8.66;9.21;8.61;8.54;11.19;9.45;8.47;8.34;8.28;8.09;8.34;8.25;8.64;8.48;9.0;8.8;9.59;8.45;9.82;9.69;11.89;12.8;7.37;7.44;7.37;8.46;7.65;7.3;8.03;7.69;8.18;7.79;8.23;9.88;7.1;6.71;6.08;6.41;6.55;6.9;6.98;8.55;7.52;5.94;6.21;6.42;6.72;6.67;6.66;6.07;6.05;6.18;6.52;6.39;6.83;6.62;9.64;5.87;5.95;6.08;6.74;5.74;6.27;7.17;6.29;6.07;6.54;6.91;6.4;6.64;6.7;8.55;7.02;7.11;7.19;7.55;6.68;7.25;7.72;7.14;7.56;7.83;7.39;7.56;7.98;7.39;7.64;6.99;7.42;7.44;8.0;7.67;7.85;8.5;9.03;9.43;8.93;9.9;9.46;9.89;10.29;10.79;9.52;10.51;10.61;10.28;12.96;13.43;14.32;15.03;13.67;13.43;14.12;12.93;13.78;12.36;13.61;14.51;6.15;6.35;6.5;7.05;6.96;8.1;9.5;9.25;6.29;6.34;6.45;6.8;5.96;5.73;6.05;6.09;5.44;6.14;7.16;7.58;7.61;6.32;6.44;6.38;7.19;6.76;7.77;8.56;8.87;41.67;40.61;39.9;38.76;37.78;36.4;34.96;33.16;32.74;32.68;32.71;32.78;32.68;32.63;32.51;32.71;32.38;32.41;30.81;30.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;10;9;20 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;20 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUS_A:TYR.7-.;3GUS_A:PHE.8-.;3GUS_A:VAL.10-B;3GUS_A:ARG.11-.;3GUS_A:GLY.12-.;3GUS_A:ARG.13-.;3GUS_A:CYS.14-.;3GUS_A:LEU.17-.;3GUS_A:TRP.38-.;3GUS_A:GLN.39-.;3GUS_A:LYS.44-.;3GUS_A:CYS.47-.;3GUS_A:TYR.49-.;3GUS_A:GLY.50-.;3GUS_A:GLN.51-.;3GUS_A:LEU.52-.;3GUS_A:PRO.53-.;3GUS_A:LYS.54-.;3GUS_A:TYR.63-.;3GUS_A:GLN.64-.;3GUS_A:SER.65-.;3GUS_A:ASN.66-.;3GUS_A:THR.67-.;3GUS_A:ILE.68-.;3GUS_A:GLU.97-.;3GUS_A:ARG.100-.;3GUS_A:CYS.101-.;3GUS_A:ILE.104-.;3GUS_A:TYR.108-.;3GUS_B:ASP.94-.;3GUS_B:GLY.95-.;3GUS_B:GLU.97-.;3GUS_B:ASP.98-.;3GUS_D:N11..-. 7.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 8.81;12.74;8.73;9.05;7.43;9.88;10.04;11.42;11.7;11.79;13.68;12.74;10.29;14.34;14.66;13.13;13.23;14.43;14.32;14.63 8.8100004196167;12.739999771118164;8.729999542236328;9.050000190734863;7.430000305175781;9.880000114440918;10.039999961853027;11.420000076293945;11.699999809265137;11.789999961853027;13.680000305175781;12.739999771118164;10.289999961853027;14.34000015258789;15.690000534057617;13.130000114440918;13.229999542236328;14.429999351501465;14.320000648498535;14.630000114440918 8.170000076293945;8.309999942779541;8.170000076293945;8.09000015258789;8.170000076293945;8.65000057220459;8.625000476837158;9.170000076293945;10.5600004196167;10.28499984741211;11.789999961853027;12.739999771118164;11.850000381469727;10.460000038146973;9.880000114440918;12.899999618530273;13.65000057220459;13.65000057220459;13.449999809265137;13.934999942779541 True 20.0 20.0 0.0 0.2203636169433593 1.733367919921875 1.53 0.1950 0.1689 3.41 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 2.4 4046.0 1.1321306177094297 15.113453595215026 12.65000057220459 1.53 1.53 5.06 3GUS True 0.0261 False True 3GUS_GSH_C 3gus 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.53 3gus__1__1.A_1.B__1.C_1.D 3gus 1 holo 30 21 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D A;A 2;3 3gus__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.0854;8.0228;26.937 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 17 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;1.J A;A 3;6 1.B_98_96;1.A_13_12;1.A_52_51;1.A_51_50;1.A_38_37;1.A_65_64;1.A_44_43;1.A_66_65;1.A_64_63 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_92;1.B_98_96 3.0 2.43 18.0 2.62 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['79.16', '59.09'] ['10.18', '51.80'] ['25.12', '12.17'] ['0.00', '0.00'] ['145.02', '31.26'] ['O12,C1', 'OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2', 'O32,C3'] ['7199', '10000', '34', '10000', '136', '9831'] ['1.30', '1.23', '1.53', '1.23', '1.81', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.03', '0.00', '0.03', '0.00'] ['-2.19', '5.61', '-5.13', '4.15', '3.66', '-2.18'] ['1.23', '1.34', '1.47', '1.31', '1.89', '1.23'] ['CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['34', '366', '1637', '34'] ['111.28', '116.54', '122.99', '114.19'] ['1.43', '2.02', '2.15', '1.12'] ['8.02', '0.90', '0.22', '6.87'] ['-7.30', '2.79', '-2.50', '8.32'] ['100.87', '122.16', '117.62', '123.55'] ['SG2', 'SG2', 'SG2', 'SG2', 'HSG'] ['2.64', '2.73', '2.79', '2.21', '1.38'] ['0.91', '0.81', '0.71', '0.60', '0.69'] ['0', '1', '4', '8', '5'] Some GSH -731996 8 3GUS__F__GSH__A 0.918 0.101 14.44 1.0 21.0 1.0 B 210.0 F 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;20 8;4;9;8;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;20 8;4;9;8;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUS_A:ASP.94-.;3GUS_A:GLY.95-.;3GUS_A:GLU.97-.;3GUS_A:ASP.98-.;3GUS_B:VAL.6-.;3GUS_B:TYR.7-.;3GUS_B:PHE.8-.;3GUS_B:VAL.10-A;3GUS_B:ARG.11-.;3GUS_B:GLY.12-.;3GUS_B:ARG.13-.;3GUS_B:CYS.14-.;3GUS_B:LEU.17-.;3GUS_B:TRP.38-.;3GUS_B:GLN.39-.;3GUS_B:LYS.44-.;3GUS_B:CYS.47-.;3GUS_B:TYR.49-.;3GUS_B:GLY.50-.;3GUS_B:GLN.51-.;3GUS_B:LEU.52-.;3GUS_B:PRO.53-.;3GUS_B:LYS.54-.;3GUS_B:TYR.63-.;3GUS_B:GLN.64-.;3GUS_B:SER.65-.;3GUS_B:ASN.66-.;3GUS_B:THR.67-.;3GUS_B:ILE.68-.;3GUS_B:GLU.97-.;3GUS_B:ARG.100-.;3GUS_B:CYS.101-.;3GUS_B:ILE.104-.;3GUS_B:TYR.108-.;3GUS_G:N11..-. 4.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 1.0 False 11.79;14.45;11.16;9.55;9.61;15.92;12.61;13.67;12.13;12.77;15.3;15.16;13.65;16.14;16.93;16.32;17.64;18.14;18.07;17.89 11.789999961853027;14.449999809265137;11.160000801086426;9.550000190734863;9.610000610351562;15.920000076293945;12.610000610351562;13.670000076293945;12.130000114440918;12.769999504089355;15.300000190734863;15.160000801086426;13.65000057220459;16.14000129699707;16.93000030517578;16.31999969482422;17.64000129699707;18.14000129699707;18.06999969482422;17.889999389648438 9.580000400543213;10.390000343322754;9.779999732971191;10.28499984741211;9.389999866485596;10.829999923706055;10.949999809265137;11.610000610351562;12.510000228881836;12.199999809265137;13.820000648498535;15.84000015258789;14.609999656677246;12.59000015258789;11.529999732971191;17.045000076293945;17.5;17.40999984741211;17.690000534057617;17.290000915527344 False 20.0 20.0 0.0 0.2160768508911132 1.733367919921875 1.53 0.1950 0.1689 3.41 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 2.4 4046.0 1.1321306177094297 15.113453595215026 12.65000057220459 1.53 1.53 5.06 3GUS True 0.0261 False True 3GUS_GSH_F 3gus 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.53 3gus__1__1.A_1.B__1.F_1.G 3gus 1 holo 30 20 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.F;1.G B;B 2;3 3gus__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.44025;14.804400000000005;5.3205 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 17 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.K;1.G B;B 6;3 1.B_65_63;1.B_52_50;1.B_66_64;1.B_51_49;1.B_13_11;1.B_44_42;1.B_97_95;1.B_64_62;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95 3.0 2.13 18.0 1.9 23.0 ['O12,C1', 'OE1,CD1', 'CB2,CA2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '10000', '34', '10000', '1637', '9831'] ['1.30', '1.23', '1.53', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['-2.49', '5.60', '-2.64', '4.68', '-2.00', '-2.30'] ['1.22', '1.34', '1.50', '1.32', '1.29', '1.23'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['34', '34', '303', '9832'] ['111.28', '114.19', '112.74', '123.30'] ['1.43', '1.12', '3.47', '2.49'] ['6.92', '1.13', '0.02', '0.01'] ['-6.53', '3.22', '2.76', '-2.08'] ['101.98', '117.81', '122.31', '118.13'] Some GSH -731997 9 3GUS__F__GSH__B 0.918 0.101 14.44 1.0 21.0 1.0 B 210.0 F 2.0 . B False 0.092;0.09;0.094;0.064;0.065;0.059;0.068;0.085;0.089;0.071;0.092;0.067;0.106;0.092;0.197;0.068;0.068;0.078;0.081;0.049;0.069;0.08;0.068;0.071;0.075;0.088;0.087;0.096;0.082;0.097;0.09;0.054;0.059;0.075;0.187 -0.095;0.18;-0.37;-0.589;-0.631;-0.665;-0.422;-0.03;-0.31;-0.222;-0.258;-0.218;0.515;0.488;1.611;-0.874;-0.186;-0.08;-0.011;-0.981;-0.599;-0.137;-0.874;-0.295;-0.525;0.0;-0.103;0.293;-0.203;-0.324;-0.292;-0.628;-0.93;-0.172;nan 0.989;0.971;0.98;0.967;0.965;0.972;0.945;0.968;0.927;0.98;0.969;0.991;0.953;0.912;0.805;0.919;0.98;0.974;0.964;0.98;0.969;0.946;0.962;0.953;0.972;0.971;0.974;0.976;0.973;0.979;0.973;0.99;0.97;0.949;0.808 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7142857142857143;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.92;7.37;7.19;7.85;7.92;8.25;10.17;9.37;7.86;7.39;6.86;7.81;7.02;7.11;7.19;7.55;6.68;7.25;7.72;7.14;7.56;7.23;7.42;7.56;8.39;7.51;8.53;9.32;10.23;12.9;12.45;12.35;12.18;12.58;13.07;12.58;11.87;11.62;11.9;11.8;11.31;10.61;10.54;10.36;9.84;9.76;9.97;10.83;11.99;12.53;12.65;12.09;12.88;13.77;15.15;14.34;16.17;16.29;15.76;11.15;10.87;10.37;10.26;10.92;11.67;11.07;10.08;9.69;9.01;8.44;9.6;10.44;10.7;13.93;13.94;14.16;15.5;8.82;8.55;8.63;9.03;8.36;8.17;7.96;8.37;8.39;8.89;9.13;9.77;9.65;8.36;9.14;8.45;8.47;8.31;8.51;8.33;10.72;7.97;7.84;8.24;8.54;8.24;8.16;8.9;9.42;21.68;21.54;22.51;22.33;20.33;18.74;18.24;17.62;17.32;17.16;17.29;17.5;17.69;17.5;23.83;25.44;25.84;26.35;25.3;26.21;26.51;27.52;27.84;19.93;19.4;19.29;19.23;19.28;19.74;19.07;19.28;17.87;15.55;14.47;13.66;13.72;14.18;14.77;11.35;11.22;11.34;11.8;10.7;9.77;9.35;9.23;9.47;9.46;9.23;10.01;11.71;11.91;11.76;12.27;11.01;10.84;10.39;10.48;10.66;11.61;11.85;12.41;13.97;10.79;10.92;11.01;11.24;11.31;11.36;12.01;12.91;10.96;10.95;11.05;10.71;11.12;10.74;10.88;11.15;11.93;11.73;12.23;11.98;12.8;13.23;14.78;16.07;10.81;10.43;9.78;9.73;11.37;11.75;11.98;11.67;13.11;13.21;12.55;14.67;8.92;8.27;7.73;7.52;7.75;7.87;7.74;9.54;8.83;7.68;7.49;7.49;7.66;7.53;7.87;7.12;7.08;7.13;7.36;7.15;7.65;7.31;9.4;7.13;7.78;7.57;8.12;8.04;8.53;8.29;7.73;7.95;7.91;7.89;7.94;9.79;7.44;10.66;5.96;5.73;6.05;6.09;5.44;6.14;7.16;7.58;7.61;6.9;6.85;7.65;8.24;7.16;6.91;6.84;7.03;6.97;8.55;7.81;7.38;8.12;8.46;9.11;8.36;9.38;8.74;9.38;9.82;10.53;8.84;9.16;9.42;9.52;12.44;13.33;14.01;15.0;13.12;13.55;14.16;12.18;14.27;12.65;13.39;14.05;41.39;40.17;39.31;38.22;37.1;35.98;34.84;33.18;33.04;32.96;33.25;33.37;33.0;33.1;32.98;33.11;32.86;32.84;32.88;31.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;20 8;4;9;8;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;20 8;4;9;8;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GUS_A:ASP.94-.;3GUS_A:GLY.95-.;3GUS_A:GLU.97-.;3GUS_A:ASP.98-.;3GUS_B:VAL.6-.;3GUS_B:TYR.7-.;3GUS_B:PHE.8-.;3GUS_B:VAL.10-B;3GUS_B:ARG.11-.;3GUS_B:GLY.12-.;3GUS_B:ARG.13-.;3GUS_B:CYS.14-.;3GUS_B:LEU.17-.;3GUS_B:TRP.38-.;3GUS_B:GLN.39-.;3GUS_B:LYS.44-.;3GUS_B:CYS.47-.;3GUS_B:TYR.49-.;3GUS_B:GLY.50-.;3GUS_B:GLN.51-.;3GUS_B:LEU.52-.;3GUS_B:PRO.53-.;3GUS_B:LYS.54-.;3GUS_B:TYR.63-.;3GUS_B:GLN.64-.;3GUS_B:SER.65-.;3GUS_B:ASN.66-.;3GUS_B:THR.67-.;3GUS_B:ILE.68-.;3GUS_B:GLU.97-.;3GUS_B:ARG.100-.;3GUS_B:CYS.101-.;3GUS_B:ILE.104-.;3GUS_B:TYR.108-.;3GUS_G:N11..-. 4.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 1.0 False 11.79;14.45;11.16;9.55;9.61;15.92;12.61;13.67;12.13;12.77;15.3;15.16;13.65;16.14;16.4;16.32;17.64;18.14;18.07;17.89 11.789999961853027;14.449999809265137;11.160000801086426;9.550000190734863;9.610000610351562;15.920000076293945;12.610000610351562;13.670000076293945;12.130000114440918;12.769999504089355;15.300000190734863;15.160000801086426;13.65000057220459;16.14000129699707;16.93000030517578;16.31999969482422;17.64000129699707;18.14000129699707;18.06999969482422;17.889999389648438 9.580000400543213;10.390000343322754;9.779999732971191;10.28499984741211;9.389999866485596;10.829999923706055;10.949999809265137;11.610000610351562;12.510000228881836;12.199999809265137;13.820000648498535;15.84000015258789;14.609999656677246;12.59000015258789;11.529999732971191;17.045000076293945;17.5;17.40999984741211;17.690000534057617;17.290000915527344 True 20.0 20.0 0.0 0.2309331893920898 1.733367919921875 1.53 0.1950 0.1689 3.41 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.07 2.4 4046.0 1.1321306177094297 15.113453595215026 12.65000057220459 1.53 1.53 5.06 3GUS True 0.0261 False True 3GUS_GSH_F 3gus 2009-03-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.53 3gus__1__1.A_1.B__1.F_1.G 3gus 1 holo 30 20 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.F;1.G B;B 2;3 3gus__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.44025;14.804400000000005;5.3205 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 17 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.K;1.G B;B 6;3 1.B_65_63;1.B_52_50;1.B_66_64;1.B_51_49;1.B_13_11;1.B_44_42;1.B_97_95;1.B_64_62;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95 3.0 2.18 18.0 1.92 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['80.65', '60.12'] ['10.57', '51.80'] ['23.55', '13.20'] ['0.00', '0.00'] ['146.59', '30.23'] ['O12,C1', 'OE1,CD1', 'CB2,CA2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '10000', '34', '10000', '1637', '9831'] ['1.30', '1.23', '1.53', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['-2.49', '5.60', '-2.64', '4.68', '-2.00', '-2.30'] ['1.22', '1.34', '1.50', '1.32', '1.29', '1.23'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['34', '34', '303', '9832'] ['111.28', '114.19', '112.74', '123.30'] ['1.43', '1.12', '3.47', '2.49'] ['6.92', '1.48', '0.02', '0.01'] ['-6.53', '3.53', '2.76', '-2.08'] ['101.98', '118.17', '122.31', '118.13'] ['SG2', 'SG2', 'SG2', 'HSG'] ['2.76', '2.79', '2.93', '1.43'] ['0.79', '0.75', '0.56', '0.64'] ['2', '3', '9', '6'] Some GSH -733175 0 2VCQ__G__GSH 0.967 0.075 18.48 1.0 20.0 1.0 B 1200.0 G 2.0 . True 0.116;0.073;0.096;0.085;0.066;0.099;0.114;0.104;0.091;0.099;0.114;0.131;0.143;0.122;0.086;0.15;0.106;0.08;0.091;0.1;0.081;0.094;0.156;0.102;0.114;0.113;0.073;0.092;0.138;0.142;0.071;0.121;0.07;0.1;0.096;0.174;0.122;0.104 0.285;-0.732;-0.186;-0.541;-0.844;-0.089;0.206;-0.093;-0.628;-0.055;-0.272;0.591;0.708;0.228;-0.594;0.334;0.158;-0.474;-0.802;-0.273;-0.559;-0.145;0.144;-0.228;0.163;0.023;-0.644;-0.567;0.518;0.667;-0.631;0.205;-0.78;-0.163;-0.093;1.466;0.438;nan 0.985;0.97;0.97;0.955;0.979;0.964;0.948;0.965;0.974;0.976;0.915;0.959;0.942;0.963;0.965;0.829;0.935;0.94;0.949;0.911;0.959;0.942;0.914;0.971;0.948;0.945;0.966;0.965;0.962;0.974;0.973;0.978;0.975;0.922;0.94;0.944;0.96;0.917 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.74;13.78;13.51;13.57;13.22;12.17;12.88;12.52;13.02;12.9;15.48;13.59;15.7;12.38;12.38;12.41;11.68;12.88;13.79;12.29;13.12;13.96;13.98;14.26;13.69;15.45;17.53;12.96;14.27;15.3;16.56;16.95;15.71;15.72;14.11;18.05;16.98;17.36;17.72;17.12;16.88;17.04;16.22;17.73;16.13;18.02;16.94;15.29;18.34;18.84;19.69;19.32;18.48;18.69;19.06;20.63;20.67;20.31;20.05;20.09;20.86;18.93;18.12;20.59;22.77;24.82;26.58;18.67;17.1;16.96;16.72;17.79;17.77;16.42;18.46;17.55;18.43;17.94;16.08;15.22;14.87;15.04;14.0;13.91;14.03;14.57;13.48;14.66;17.03;20.0;23.96;22.74;24.38;13.54;14.31;14.28;15.16;14.01;16.08;16.06;16.31;16.45;16.22;17.09;15.17;16.31;15.86;15.74;16.13;15.72;16.52;16.13;16.94;15.82;23.51;24.24;24.76;24.03;24.5;23.77;25.52;24.38;27.74;28.2;27.97;27.95;28.59;30.96;33.6;35.16;33.34;25.76;25.34;25.75;26.55;24.04;22.81;21.65;21.32;21.14;21.14;21.06;21.38;21.48;21.76;26.35;26.54;27.06;27.35;26.92;26.27;26.09;23.98;23.82;23.77;23.74;22.9;24.1;23.1;23.92;23.3;22.47;22.43;22.67;23.24;22.04;22.92;23.86;25.04;19.88;18.81;17.84;18.46;19.26;17.69;18.84;16.52;17.21;15.96;16.95;16.78;15.48;15.86;16.03;15.09;15.97;15.5;15.0;16.7;19.7;24.9;28.17;28.18;15.47;15.7;15.47;15.47;15.8;17.11;15.89;16.12;15.49;15.69;16.19;15.18;15.66;16.03;14.79;16.02;17.5;18.13;18.17;17.44;18.17;17.83;17.98;17.88;16.49;16.56;15.69;16.15;15.44;15.55;15.58;16.82;17.45;15.66;15.61;15.03;15.2;15.17;13.5;13.18;13.19;13.77;15.02;14.61;15.31;15.98;14.81;16.0;14.67;14.69;14.94;14.56;14.63;14.01;15.63;15.98;15.08;14.58;14.69;13.07;14.2;14.56;15.19;15.87;16.2;15.42;15.88;14.79;15.12;14.51;14.85;15.07;14.84;14.97;16.66;17.72;16.03;17.21;18.46;19.05;19.34;18.83;22.2;21.63;23.09;24.84;25.12;22.24;21.98;21.1;20.9;21.07;19.05;20.53;20.76;20.86;21.63;26.7;28.67;30.11;30.68;28.67;17.31;16.35;15.97;16.03;15.67;15.51;13.02;14.11;13.5;14.1;13.62;14.5;25.69;24.83;26.38;25.57;25.77;27.84;27.56;24.89;24.3;23.0;24.9;23.17;23.95;24.76;25.2;25.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;16 5;8;7;8;8;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;16 5;8;7;8;8;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCQ_A:ALA.90-.;2VCQ_A:ASP.93-.;2VCQ_A:THR.94-.;2VCQ_A:ASP.96-.;2VCQ_A:ASP.97-.;2VCQ_B:TYR.8-.;2VCQ_B:PHE.9-.;2VCQ_B:MET.11-.;2VCQ_B:ARG.12-.;2VCQ_B:GLY.13-.;2VCQ_B:ARG.14-.;2VCQ_B:ALA.15-.;2VCQ_B:ILE.17-.;2VCQ_B:ILE.18-.;2VCQ_B:ILE.34-.;2VCQ_B:GLN.36-.;2VCQ_B:TRP.39-.;2VCQ_B:PRO.40-.;2VCQ_B:LYS.43-.;2VCQ_B:LEU.46-.;2VCQ_B:PHE.48-.;2VCQ_B:GLY.49-.;2VCQ_B:LYS.50-.;2VCQ_B:ILE.51-.;2VCQ_B:PRO.52-.;2VCQ_B:ILE.53-.;2VCQ_B:HIS.62-.;2VCQ_B:GLN.63-.;2VCQ_B:SER.64-.;2VCQ_B:LEU.65-.;2VCQ_B:ALA.66-.;2VCQ_B:ILE.67-.;2VCQ_B:ASP.96-.;2VCQ_B:SER.100-.;2VCQ_B:TRP.104-.;2VCQ_B:ALA.105-.;2VCQ_B:TYR.152-.;2VCQ_H:D25..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 17.66;17.1;15.34;14.81;18.5;14.95;15.76;16.77;17.5;17.2;18.03;19.05;18.3;18.4;20.74;21.7;21.12;21.43;24.1;21.12 17.65999984741211;17.100000381469727;15.34000015258789;14.8100004196167;18.5;14.949999809265137;15.760000228881836;16.770000457763672;17.5;17.200000762939453;18.030000686645508;19.049999237060547;18.299999237060547;18.399999618530273;20.740001678466797;21.700000762939453;21.1200008392334;21.43000030517578;24.100000381469727;21.1200008392334 15.62000036239624;15.660000801086426;15.660000801086426;15.690000534057617;15.630000114440918;16.015000343322754;16.130001068115234;17.100000381469727;18.429999351501465;18.020000457763672;19.700000762939453;19.850000381469727;18.459999084472656;19.059999465942383;18.4399995803833;21.1200008392334;21.14000129699707;21.09000015258789;21.34999942779541;20.90000057220459 False 20.0 20.0 0.0 0.2654829025268554 1.8991446495056152 1.95 0.2370 0.195 2.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 4.85 6967.0 1.05388164804032 24.56680790115604 23.09000015258789 1.95 1.95 2.90 2VCQ True 0.0419999999999999 False True 2VCQ_GSH_G 2vcq 2007-09-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcq__1__1.A_1.B__1.G_1.H 2vcq 1 holo 38 24 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.H B;B 2;3 2vcq__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -41.386849999999995;-3.9761;30.862250000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 17 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_50_type:hydrophobic_contacts;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.B_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M;1.H;1.L B;B;A 4;3;4 1.B_14_12;1.B_51_49;1.B_63_61;1.B_64_62;1.B_43_41;1.B_96_94;1.B_50_48;1.B_65_63;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_105_103 15.0 2.93 18.0 1.3 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.42', '8.61'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.00', '0.02', '0.47', '0.08'] ['2.40', '-2.59', '-3.18', '2.09'] ['121.55', '118.21', '110.62', '119.99'] Pass GSH -733177 2 2VCQ__I__GSH 0.791 0.229 47.77 1.0 20.0 1.0 C 1200.0 I 2.0 . True 0.061;0.113;0.12;0.1;0.115;0.108;0.196;0.174;0.191;0.142;0.244;0.216;0.348;0.184;0.181;0.123;0.093;0.127;0.114;0.153;0.103;0.098;0.09;0.148;0.141;0.116;0.104;0.095;0.084;0.088;0.164;0.173;0.088;0.097;0.087;0.091;0.117;0.106;0.183 -0.871;0.232;0.346;-0.172;-0.257;0.105;0.997;1.466;1.804;0.685;1.793;2.915;4.545;0.552;1.539;0.415;-0.162;-0.278;0.046;0.893;-0.205;-0.205;-0.598;0.697;0.644;0.285;-0.183;-0.381;-0.45;-0.293;1.263;1.608;-0.285;-0.349;-0.362;-0.445;-0.03;-0.144;nan 0.973;0.936;0.916;0.937;0.96;0.975;0.85;0.947;0.958;0.969;0.756;0.792;0.905;0.855;0.882;0.915;0.949;0.929;0.925;0.929;0.956;0.95;0.968;0.976;0.968;0.973;0.978;0.965;0.948;0.925;0.88;0.969;0.977;0.962;0.966;0.969;0.89;0.924;0.802 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.45;21.13;20.73;20.46;21.2;22.38;21.47;20.42;20.15;20.61;20.26;19.31;19.09;18.39;18.13;17.45;19.6;18.41;19.94;20.82;22.18;22.25;21.78;23.08;24.69;26.91;27.46;27.47;27.39;25.99;22.51;23.08;20.8;19.79;23.44;25.22;28.59;26.8;19.79;18.36;17.62;16.61;18.63;18.19;18.11;18.4;18.24;19.07;16.86;17.42;17.33;17.15;17.88;16.83;17.71;16.67;16.9;17.73;18.9;20.43;29.8;32.05;33.96;34.18;16.23;14.96;14.92;15.14;15.05;13.76;13.57;14.25;14.68;13.35;12.34;10.24;11.5;13.96;14.36;14.17;14.56;14.25;14.0;14.36;13.97;43.19;44.8;45.27;45.35;45.07;47.2;49.43;49.98;50.06;49.34;49.66;49.91;49.66;49.66;49.66;49.8;49.34;49.97;49.76;49.27;49.53;49.49;49.52;50.21;50.47;50.62;50.68;50.48;50.37;50.31;48.81;48.91;48.72;48.75;48.93;49.3;49.41;49.79;50.21;42.8;41.57;40.43;40.47;41.53;41.97;42.4;42.01;34.74;33.07;32.22;31.92;33.0;32.31;32.02;31.09;32.14;31.92;32.15;31.25;30.01;29.31;29.48;28.11;27.64;26.25;25.38;27.94;30.53;33.9;35.5;36.17;24.96;24.18;22.94;23.08;24.1;24.84;24.95;25.19;21.86;21.25;21.04;20.11;21.01;21.57;21.23;21.22;21.19;21.3;21.62;21.08;20.02;20.24;21.59;19.8;18.49;17.49;16.3;19.44;20.82;23.95;23.08;24.25;24.4;16.55;15.71;15.35;14.43;15.66;15.22;15.16;18.31;16.99;15.23;15.35;15.27;15.11;15.79;17.09;14.3;14.23;14.4;14.19;13.99;13.67;12.84;14.67;14.22;14.67;15.15;16.38;14.0;15.58;15.71;16.63;16.89;15.32;15.05;15.39;15.12;16.98;17.85;18.16;18.05;18.39;18.59;21.06;19.62;22.01;23.29;23.75;23.65;22.95;25.34;27.63;28.46;29.52;29.38;28.31;27.53;27.7;26.69;26.61;26.91;27.64;27.9;27.46;28.14;31.14;32.8;33.87;34.08;32.71;14.07;14.42;14.47;14.17;14.43;15.18;16.01;14.77;16.67;13.73;14.88;16.36;15.06;15.03;14.97;14.6;14.95;15.86;16.99;16.83;17.05;17.49;19.0;20.01;20.01;16.82;17.17;17.15;17.12;17.04;18.81;17.31;19.11;20.31;21.56;20.64;20.33;20.51;21.19;21.6;23.22;25.6;26.28;27.24;25.19;27.6;29.15;29.02;32.41;31.36;29.89;29.55;31.21;32.4;34.18;31.79;41.16;39.96;38.75;38.25;41.41;38.38;38.32;38.08;38.27;37.9;37.04;37.96;38.26;38.27;41.03;41.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;9;16 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;8;16 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;8;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCQ_C:THR.7-.;2VCQ_C:TYR.8-.;2VCQ_C:PHE.9-.;2VCQ_C:MET.11-.;2VCQ_C:ARG.12-.;2VCQ_C:GLY.13-.;2VCQ_C:ARG.14-.;2VCQ_C:ALA.15-.;2VCQ_C:ILE.17-.;2VCQ_C:ILE.18-.;2VCQ_C:GLN.36-.;2VCQ_C:TRP.39-.;2VCQ_C:PRO.40-.;2VCQ_C:LYS.43-.;2VCQ_C:LEU.46-.;2VCQ_C:PHE.48-.;2VCQ_C:GLY.49-.;2VCQ_C:LYS.50-.;2VCQ_C:ILE.51-.;2VCQ_C:PRO.52-.;2VCQ_C:ILE.53-.;2VCQ_C:HIS.62-.;2VCQ_C:GLN.63-.;2VCQ_C:SER.64-.;2VCQ_C:LEU.65-.;2VCQ_C:ALA.66-.;2VCQ_C:ILE.67-.;2VCQ_C:ASP.96-.;2VCQ_C:SER.100-.;2VCQ_C:TRP.104-.;2VCQ_C:ALA.105-.;2VCQ_C:TYR.152-.;2VCQ_D:ALA.90-.;2VCQ_D:ASP.93-.;2VCQ_D:THR.94-.;2VCQ_D:ASP.96-.;2VCQ_D:ASP.97-.;2VCQ_D:ASN.123-.;2VCQ_J:D25..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 44.09;44.64;43.32;42.05;43.76;45.14;45.79;46.94;46.18;47.07;48.26;49.47;48.19;46.89;44.53;51.79;53.33;54.3;54.9;54.78 44.09000015258789;44.63999938964844;43.31999969482422;42.04999923706055;43.76000213623047;45.13999938964844;45.790000915527344;46.94000244140625;46.18000030517578;47.06999969482422;48.26000213623047;49.470001220703125;48.189998626708984;46.88999938964844;44.529998779296875;51.790000915527344;53.32999801635742;54.29999923706055;54.900001525878906;54.78000259399414 21.714999198913574;21.050000190734863;20.110000610351562;20.0600004196167;19.0;23.010000228881836;25.265000343322754;28.210000038146973;29.639999389648438;27.6200008392334;29.309999465942383;32.709999084472656;30.270000457763672;27.940000534057617;27.389999389648438;33.930002212524414;42.400001525878906;44.529998779296875;48.80999755859375;35.834999084472656 False 20.0 20.0 0.0 0.2731337547302246 1.8991446495056152 1.95 0.2370 0.195 2.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 4.85 6967.0 1.05388164804032 24.56680790115604 23.09000015258789 1.95 1.95 2.90 2VCQ True 0.0419999999999999 False False 2VCQ_GSH_I 2vcq 2007-09-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcq__2__1.C_1.D__1.I_1.J 2vcq 2 holo 35 19 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I;1.J C;C 2;3 2vcq__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -12.4726;-28.832299999999996;-6.7854 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.C_14_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_50_type:hydrophobic_contacts;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N;1.J C;C 4;3 1.C_14_12;1.C_43_41;1.C_51_49;1.C_64_62;1.C_65_63;1.C_50_48;1.C_63_61;1.D_97_95 1.C_8_6;1.C_9_7;1.C_11_9;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.C_105_103;1.D_93_91;1.D_97_95 15.0 3.07 18.0 1.18 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,N3,CA3'] ['42', '47', '2242', '2112', '928', '1831', '1624'] ['58.25', '44.72', '71.05', '70.97', '26.43', '26.66', '18.63'] ['44.45', '22.96', '28.95', '29.73', '6.29', '6.69', '7.12'] ['5.39', '3.77', '0.58', '0.13', '4.98', '0.93', '0.76'] ['2.38', '2.13', '3.17', '3.55', '0.32', '0.27', '3.57'] ['35.08', '-91.79', '114.41', '-65.89', '-147.44', '32.25', '-24.15'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.95', '9.07'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.06', '0.00', '0.36'] ['2.72', '-2.68', '2.35'] ['122.64', '118.00', '120.91'] ['HB12', 'HG12', 'HG12', 'HA1'] ['1.79', '2.41', '2.01', '2.18'] ['0.64', '0.51', '0.41', '0.42'] ['5', '6', '8', '7'] Some GSH -733179 4 2VCQ__E__GSH 0.872 0.155 31.73 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.081;0.13;0.096;0.069;0.098;0.118;0.119;0.2;0.129;0.148;0.304;0.166;0.125;0.157;0.128;0.127;0.117;0.14;0.101;0.098;0.152;0.11;0.122;0.127;0.186;0.153;0.135;0.085;0.101;0.077;0.139;0.167;0.107;0.081;0.102;0.07;0.1;0.213 -0.502;0.578;-0.251;-0.969;-0.073;-0.211;0.346;2.009;0.388;0.822;2.725;1.662;0.369;0.159;0.353;0.508;0.266;-0.089;-0.251;-0.137;0.913;0.005;-0.101;0.321;1.651;1.039;0.525;-0.541;-0.145;-0.569;0.754;1.47;0.102;-0.604;-0.068;-0.78;-0.301;nan 0.964;0.918;0.948;0.972;0.976;0.933;0.97;0.981;0.983;0.882;0.751;0.842;0.893;0.825;0.908;0.923;0.785;0.891;0.93;0.959;0.934;0.957;0.979;0.966;0.973;0.972;0.971;0.955;0.921;0.957;0.926;0.952;0.972;0.96;0.972;0.975;0.933;0.684 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.73;20.83;20.97;21.99;19.21;18.96;18.64;17.69;17.41;16.74;17.72;16.06;21.62;22.69;22.59;20.86;23.27;25.96;27.69;27.87;28.27;27.8;27.51;23.3;23.94;21.86;21.4;23.58;26.07;30.14;28.59;20.61;18.77;18.1;17.28;19.03;18.36;19.22;18.81;19.7;19.12;20.32;17.78;17.07;17.21;16.62;16.36;16.79;15.79;15.79;17.17;20.07;25.24;27.55;27.91;28.15;26.19;14.53;13.99;12.92;12.6;14.67;11.2;10.65;11.58;12.07;10.84;9.97;7.85;9.52;12.06;12.31;12.55;12.04;12.47;13.2;11.6;12.92;32.1;34.07;36.1;36.37;33.72;33.22;33.23;33.85;43.29;44.42;44.87;45.0;44.58;45.71;47.95;47.81;47.91;43.43;42.9;42.63;42.82;42.31;41.73;41.04;40.73;40.76;41.03;40.91;40.77;41.21;40.95;42.29;41.73;41.2;40.9;41.68;42.21;42.22;34.85;34.01;33.83;33.39;33.71;32.96;33.05;33.28;34.11;31.05;30.14;29.87;29.65;30.01;30.2;28.59;31.45;26.51;24.98;24.47;23.58;24.27;23.63;23.0;22.55;22.85;20.47;21.5;24.97;24.72;25.04;24.9;24.21;23.37;21.9;21.37;23.75;24.7;25.22;30.26;29.71;21.05;20.28;19.91;20.68;20.39;20.18;19.72;20.83;19.45;19.37;19.33;19.5;19.72;18.75;19.08;19.71;20.01;20.46;20.44;20.17;21.8;19.94;23.69;19.6;18.2;17.39;16.85;18.7;19.48;20.62;20.51;19.73;21.24;16.05;14.37;14.2;12.94;14.32;12.63;12.7;13.47;13.17;13.91;14.44;13.59;13.41;14.57;15.29;13.28;13.83;13.25;13.7;13.53;15.8;17.81;14.94;13.18;13.71;14.13;14.32;13.67;14.22;13.93;13.66;12.86;14.62;14.75;14.45;14.3;13.12;13.96;13.98;14.26;13.69;15.45;17.53;12.96;19.68;20.87;21.02;20.79;21.08;25.42;21.3;21.12;22.14;21.49;20.59;18.41;19.82;19.76;18.86;18.58;18.65;18.88;18.25;19.21;23.35;24.52;25.22;25.32;24.74;10.58;10.92;11.41;11.98;11.04;11.8;13.34;13.32;14.32;13.78;12.93;14.32;13.23;13.76;13.99;14.79;12.99;13.37;13.46;12.93;13.55;13.56;16.19;18.12;15.65;13.33;12.7;12.95;10.92;13.65;12.22;13.45;14.51;14.85;15.07;14.84;14.97;16.66;17.72;16.03;15.12;16.23;17.11;17.87;16.19;17.12;18.09;18.56;48.06;48.03;48.38;47.59;48.33;48.21;47.66;47.4;47.46;47.5;46.58;46.69;47.29;46.65;48.61;48.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;16 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;16 12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCQ_A:TYR.8-.;2VCQ_A:PHE.9-.;2VCQ_A:MET.11-.;2VCQ_A:ARG.12-.;2VCQ_A:GLY.13-.;2VCQ_A:ARG.14-.;2VCQ_A:ALA.15-.;2VCQ_A:ILE.17-.;2VCQ_A:ILE.18-.;2VCQ_A:ILE.34-.;2VCQ_A:GLN.36-.;2VCQ_A:TRP.39-.;2VCQ_A:PRO.40-.;2VCQ_A:LYS.43-.;2VCQ_A:LEU.46-.;2VCQ_A:PHE.48-.;2VCQ_A:GLY.49-.;2VCQ_A:LYS.50-.;2VCQ_A:ILE.51-.;2VCQ_A:PRO.52-.;2VCQ_A:ILE.53-.;2VCQ_A:HIS.62-.;2VCQ_A:GLN.63-.;2VCQ_A:SER.64-.;2VCQ_A:LEU.65-.;2VCQ_A:ALA.66-.;2VCQ_A:ILE.67-.;2VCQ_A:ASP.96-.;2VCQ_A:SER.100-.;2VCQ_A:TRP.104-.;2VCQ_A:ALA.105-.;2VCQ_A:TYR.152-.;2VCQ_B:ALA.90-.;2VCQ_B:ASP.93-.;2VCQ_B:THR.94-.;2VCQ_B:ASP.96-.;2VCQ_B:ASP.97-.;2VCQ_F:D25..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 19.65;21.47;18.93;15.93;18.46;24.9;28.35;31.47;31.67;34.62;35.67;36.13;34.12;34.4;33.58;40.49;41.96;43.55;43.94;45.21 19.649999618530273;21.469999313354492;18.93000030517578;15.929999351501465;18.459999084472656;24.899999618530273;28.349998474121094;31.469999313354492;31.670000076293945;34.619998931884766;35.66999816894531;36.12999725341797;34.119998931884766;34.400001525878906;33.58000183105469;40.4900016784668;41.96000289916992;43.54999923706055;43.94000244140625;45.209999084472656 17.27999973297119;18.200000762939453;17.809999465942383;18.67000102996826;17.145000457763672;19.5;19.90999984741211;21.209999084472656;24.415000915527344;23.369998931884766;24.97000026702881;25.240001678466797;25.040000915527344;24.21000099182129;22.980000495910645;28.309999465942383;31.670000076293945;31.670000076293945;33.4950008392334;30.260000228881836 False 20.0 20.0 0.0 0.284682035446167 1.8991446495056152 1.95 0.2370 0.195 2.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 4.85 6967.0 1.05388164804032 24.56680790115604 23.09000015258789 1.95 1.95 2.90 2VCQ True 0.0419999999999999 False True 2VCQ_GSH_E 2vcq 2007-09-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcq__1__1.A__1.E 2vcq 1 artifact 17 13 1.A A 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E A 2 2vcq__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -33.961949999999995;11.8513;17.352299999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8037452,SCOP2__8025072,SCOP2__8025073,SCOP2__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M;1.L B;A 4;4 1.A_14_12;1.A_96_94;1.A_43_41;1.A_51_49;1.A_64_62;1.A_65_63;1.A_50_48;1.A_63_61 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 2.98 18.0 1.16 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['119.21', '18.77', '17.41'] ['49.61', '8.42', '7.20'] ['0.18', '0.14', '0.14'] ['4.73', '4.24', '3.88'] ['-24.85', '155.25', '-22.89'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.77', '8.62'] ['1.41', '1.40'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.08'] ['-2.54'] ['107.37'] Pass GSH -733181 6 2VCQ__K__GSH 0.916 0.111 26.24 1.0 20.0 1.0 D 1200.0 K 2.0 . True 0.108;0.1;0.086;0.095;0.075;0.078;0.093;0.092;0.094;0.155;0.11;0.123;0.157;0.13;0.12;0.163;0.183;0.203;0.135;0.223;0.148;0.093;0.074;0.162;0.072;0.1;0.105;0.107;0.077;0.096;0.095;0.096;0.11;0.091;0.129;0.144 0.122;-0.301;-0.382;-0.381;-0.7;-0.629;-0.227;-0.304;-0.291;0.945;-0.334;0.428;1.027;0.411;0.183;0.536;2.088;1.83;-0.162;2.041;0.801;-0.281;-0.502;0.231;-0.913;-0.099;-0.16;-0.047;-0.8;-0.235;-0.385;-0.122;-0.046;-0.445;0.402;0.943 0.95;0.959;0.968;0.965;0.964;0.959;0.956;0.952;0.956;0.972;0.961;0.964;0.973;0.963;0.943;0.871;0.842;0.829;0.942;0.835;0.879;0.904;0.974;0.882;0.96;0.972;0.951;0.945;0.957;0.973;0.969;0.951;0.971;0.969;0.822;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.15;14.56;14.87;15.08;14.08;16.5;16.88;16.31;16.51;17.23;19.55;20.52;22.88;16.34;16.16;16.66;16.33;16.04;15.74;17.16;16.98;17.85;18.16;18.05;18.39;18.59;21.06;19.62;18.26;18.82;19.44;19.43;19.1;18.61;18.77;23.03;19.6;19.89;20.31;20.4;20.21;20.24;20.55;20.61;22.68;22.41;21.78;20.81;20.43;20.24;20.24;19.58;18.38;18.34;17.02;16.32;16.51;17.07;19.01;20.12;20.51;20.38;20.08;20.65;21.06;20.67;19.78;21.67;22.61;22.15;20.29;21.55;20.05;19.04;21.63;23.98;27.03;26.45;16.83;17.38;17.39;17.98;16.92;16.62;15.97;16.08;16.39;18.98;19.33;20.85;21.4;17.57;22.71;16.47;16.39;16.13;15.76;16.27;15.27;15.59;16.1;16.19;15.0;13.81;14.9;12.49;16.67;17.42;17.91;18.72;17.5;16.6;19.32;15.94;30.31;31.43;32.16;32.24;31.27;31.74;30.73;31.87;34.96;35.94;35.92;35.68;36.12;38.37;40.89;42.31;42.4;38.11;38.56;39.4;39.48;37.95;37.73;36.87;37.29;36.23;37.2;36.94;37.0;36.46;36.57;39.94;40.38;40.58;40.93;40.33;40.35;39.95;38.51;38.23;38.29;38.14;38.26;37.33;36.91;36.47;36.18;38.3;38.23;37.95;38.2;38.44;39.3;35.46;34.67;34.19;34.35;34.33;33.82;32.09;33.95;30.34;28.57;27.88;27.3;28.54;26.91;26.34;26.7;25.24;26.12;26.25;26.9;26.29;25.57;25.63;24.76;23.87;22.81;22.13;24.09;25.37;28.08;30.56;33.45;22.06;21.61;20.89;20.62;21.65;22.6;22.14;21.5;20.17;20.12;20.05;18.0;20.09;19.81;20.54;20.76;22.4;22.43;22.73;22.18;23.4;22.83;23.72;20.32;19.28;18.1;17.24;19.08;21.53;21.21;21.91;20.53;23.07;17.18;16.36;16.32;16.35;16.2;15.22;15.28;15.31;15.24;16.54;16.21;16.08;16.34;16.34;15.3;16.21;15.75;15.93;15.25;15.67;17.06;16.11;16.46;15.38;15.37;15.91;15.45;14.95;15.74;16.51;16.37;16.88;16.2;16.57;17.56;16.35;19.11;20.31;21.56;20.64;20.33;20.51;21.19;21.6;29.81;29.86;30.04;30.12;30.02;30.21;34.73;30.69;14.26;14.53;14.32;13.86;15.63;15.5;16.43;16.86;17.2;15.39;17.54;16.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;5;12;6;9;9;9;10;15;8;10;7;9;12;5;10;9;8;9;11;10;7;9;6;9;9;9;13 5;8;7;8;8;11;12;11;8;4;11;5;8;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;12 5;8;7;8;8;11;12;11;8;4;11;5;8;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCQ_C:ALA.90-.;2VCQ_C:ASP.93-.;2VCQ_C:THR.94-.;2VCQ_C:ASP.96-.;2VCQ_C:ASP.97-.;2VCQ_C:PHE.98-.;2VCQ_D:TYR.8-.;2VCQ_D:PHE.9-.;2VCQ_D:MET.11-.;2VCQ_D:GLY.13-.;2VCQ_D:ARG.14-.;2VCQ_D:ALA.15-.;2VCQ_D:ILE.17-.;2VCQ_D:ILE.18-.;2VCQ_D:ILE.34-.;2VCQ_D:GLN.36-.;2VCQ_D:TRP.39-.;2VCQ_D:PRO.40-.;2VCQ_D:LYS.43-.;2VCQ_D:SER.44-.;2VCQ_D:LEU.46-.;2VCQ_D:PHE.48-.;2VCQ_D:GLY.49-.;2VCQ_D:LYS.50-.;2VCQ_D:ILE.51-.;2VCQ_D:PRO.52-.;2VCQ_D:ILE.53-.;2VCQ_D:HIS.62-.;2VCQ_D:GLN.63-.;2VCQ_D:SER.64-.;2VCQ_D:LEU.65-.;2VCQ_D:ALA.66-.;2VCQ_D:ILE.67-.;2VCQ_D:ASP.96-.;2VCQ_D:MET.99-.;2VCQ_D:TYR.152-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 21.78;20.57;18.87;19.51;19.62;22.23;23.57;26.31;25.46;27.13;27.78;27.63;25.52;29.48;33.16;27.8;30.5;32.52;32.76;32.54 21.780000686645508;20.56999969482422;18.869998931884766;19.510000228881836;19.6200008392334;22.23000144958496;23.56999969482422;26.309999465942383;25.459999084472656;27.130001068115234;27.780000686645508;27.630001068115234;25.520000457763672;29.479999542236328;33.15999984741211;27.799999237060547;30.5;32.52000045776367;32.76000213623047;32.540000915527344 18.770000457763672;19.045000076293945;18.770000457763672;18.979999542236328;17.55500030517578;19.71500015258789;20.225000381469727;21.630000114440918;22.415000915527344;21.71500015258789;22.130001068115234;24.335000038146973;24.09000015258789;21.610000610351562;20.889999389648438;25.600000381469727;27.70500087738037;27.70500087738037;30.52999973297119;27.70500087738037 False 20.0 20.0 0.0 0.2571203708648681 1.8991446495056152 1.95 0.2370 0.195 2.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.16 4.85 6967.0 1.05388164804032 24.56680790115604 23.09000015258789 1.95 1.95 2.90 2VCQ True 0.0419999999999999 False True 2VCQ_GSH_K 2vcq 2007-09-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.95 2vcq__2__1.C_1.D__1.K 2vcq 2 artifact 16 14 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.K D 2 2vcq__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 9.136650000000001;-30.199100000000005;-6.003650000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 16 14 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrophobic_contacts;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.O;1.N D;C 4;4 1.D_14_12;1.D_51_49;1.D_63_61;1.D_64_62;1.D_43_41;1.D_96_94;1.D_50_48;1.D_65_63;1.C_97_95 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94 15.0 2.9 18.0 1.71 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.51', '8.42'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '372', '2669', '34', '303'] ['113.38', '124.09', '113.04', '122.02', '114.19', '112.74'] ['3.41', '2.27', '2.23', '1.83', '1.12', '3.47'] ['0.14', '0.04', '1.00', '0.00', '2.09', '0.27'] ['2.22', '-2.49', '-3.02', '-2.02', '-4.62', '2.63'] ['120.95', '118.44', '106.29', '118.33', '109.00', '121.88'] Pass GSH -735713 167 6EZY__E__GSH 0.966 0.09 38.35 0.92 20.0 1.0 B 301.0 E 4.0 . True 0.096;0.081;0.094;0.108;0.086;0.107;0.096;0.087;0.115;0.091;0.102;0.097;0.075;0.073;0.099;0.09;0.095;0.109;0.101;0.085;0.11;0.093;0.101;0.091;0.106;0.073;0.078;0.069;0.078;0.08;0.09;0.079;0.097;0.098;0.087;0.071;0.099;0.094;0.09;0.084;0.075;0.103;0.088;0.112;0.093;0.081;0.086;0.219 -0.884;-0.967;-0.861;-0.4;-0.844;-0.475;-0.723;-0.677;-0.366;-0.855;-0.507;-0.625;-0.947;-1.389;-0.914;-0.936;-0.937;-0.49;-0.451;-0.859;-0.895;-0.781;-0.812;-0.855;-0.37;-1.072;-1.162;-1.049;-0.934;-1.062;-1.06;-0.922;-0.943;-0.578;-0.992;-1.311;-0.56;-0.711;-1.029;-0.879;-1.306;-0.628;-0.974;-0.434;-0.641;-1.043;-0.918;nan 0.972;0.98;0.977;0.977;0.98;0.959;0.977;0.984;0.96;0.98;0.993;0.96;0.97;0.96;0.972;0.968;0.97;0.976;0.968;0.974;0.941;0.977;0.977;0.981;0.984;0.982;0.985;0.98;0.965;0.977;0.958;0.965;0.959;0.97;0.962;0.981;0.983;0.979;0.955;0.977;0.958;0.979;0.965;0.976;0.974;0.978;0.981;0.843 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.976;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9499999999999997;1.0 32.16;30.06;31.66;29.68;27.75;25.63;28.49;32.78;26.37;27.42;23.22;26.25;27.67;23.64;53.56;49.52;60.37;22.21;29.5;29.49;29.14;25.77;24.01;29.48;21.16;28.63;31.96;27.7;21.46;22.23;25.67;24.81;37.16;28.29;29.57;29.67;29.4;31.37;32.32;30.14;31.44;31.67;23.98;30.15;32.04;33.65;28.38;27.3;37.18;33.98;38.61;35.6;31.93;40.24;50.36;38.47;28.45;32.51;28.42;40.52;38.83;37.14;34.58;37.86;53.86;67.28;55.68;69.09;63.11;31.28;34.12;41.71;45.97;33.09;37.09;38.85;39.6;42.0;42.22;40.75;35.62;30.45;29.55;27.7;28.99;30.62;34.63;31.61;27.37;37.42;49.32;37.81;33.27;31.79;33.89;30.38;31.24;33.43;34.73;38.68;38.16;43.92;35.48;27.63;31.04;38.0;36.86;35.25;30.19;27.52;35.42;24.01;25.18;28.88;27.99;33.57;30.26;25.48;36.89;35.9;41.53;43.58;30.36;33.6;28.83;36.86;30.39;34.03;34.87;27.78;42.1;31.71;33.39;36.1;31.5;34.77;30.84;33.01;32.2;44.97;58.67;30.91;34.18;40.2;38.44;36.33;37.46;36.33;37.82;32.02;33.35;29.02;33.9;30.97;38.29;34.82;30.85;36.42;44.91;29.3;31.05;26.49;31.56;25.51;31.18;28.22;35.3;32.72;27.9;31.54;29.83;25.35;28.81;27.5;28.6;30.02;27.72;26.8;26.15;29.21;26.88;23.62;33.22;38.74;28.13;27.57;34.65;38.4;38.06;22.25;24.5;22.87;22.27;23.85;28.67;28.53;33.61;29.22;33.31;41.66;27.59;26.65;27.76;32.57;32.36;35.6;24.22;25.13;33.12;36.38;38.08;36.9;33.9;33.45;35.53;33.78;32.69;31.05;28.61;23.83;24.3;27.15;33.97;29.85;35.34;24.44;27.62;26.64;29.94;25.48;24.16;27.81;23.54;27.85;23.6;29.5;25.2;26.37;28.46;33.53;31.82;28.54;37.71;43.47;40.06;45.58;22.48;29.32;32.05;28.63;28.1;28.91;23.87;28.17;26.06;29.84;23.19;26.51;34.66;34.62;35.23;32.05;30.06;22.93;23.61;30.08;30.0;21.2;32.81;38.17;34.52;33.01;30.97;24.0;25.45;24.83;27.04;28.85;25.61;32.41;28.54;39.28;37.23;39.8;21.51;30.98;29.06;30.33;20.66;29.4;28.42;30.88;31.49;21.92;30.14;32.21;23.97;37.16;35.01;27.63;35.05;40.18;36.5;24.31;30.91;25.21;21.98;33.88;34.55;35.01;31.98;35.03;32.38;30.74;34.36;36.09;34.52;35.31;31.84;44.43;29.93;38.69;35.0;39.46;38.34;33.01;37.83;39.3;40.79;38.89;34.07;37.4;33.33;41.4;45.63;43.98;48.48;43.31;30.72;41.1;34.48;33.03;40.11;44.17;29.21;33.99;46.31;66.54;35.43;34.6;35.63;31.55;30.25;30.37;29.43;33.75;30.19;32.87;39.89;26.77;34.55;30.34;32.54;25.37;29.2;32.52;32.03;31.58;33.38;36.67;33.68;31.44;31.6;33.96;28.73;30.1;36.22;36.35;105.73;49.46;108.47;112.17;78.79;78.48;76.26;94.95;89.8;101.77;87.39;100.56;81.87;26.27;82.22;84.91;76.04;67.27;78.34;68.97;92.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;8;6;8;8;13;5;11;12;6;7;8;10;12;8;9;9;5;11;10;13;10;12;5;8;8;8;6;12;10;7;12;6;8;10;6;11;9;8;9;12;8;9;8;12;13;21 9;8;7;5;7;7;12;4;10;11;5;6;7;9;11;7;8;8;4;10;9;12;9;11;4;7;7;7;5;11;9;6;11;5;7;9;5;10;8;7;8;11;7;8;7;11;12;21 9;8;7;5;7;7;12;4;10;11;5;6;7;9;11;7;8;8;4;10;9;12;9;11;4;7;7;7;5;11;9;6;11;5;7;9;5;10;8;7;8;11;7;8;7;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6EZY_A:GLN.97-.;6EZY_A:ASP.100-.;6EZY_A:VAL.101-.;6EZY_A:ALA.103-.;6EZY_A:THR.104-.;6EZY_A:THR.105-.;6EZY_B:TYR.6-.;6EZY_B:GLY.7-.;6EZY_B:HIS.9-.;6EZY_B:PHE.10-.;6EZY_B:ALA.11-.;6EZY_B:SER.12-.;6EZY_B:PRO.13-.;6EZY_B:LYS.14-.;6EZY_B:ARG.15-.;6EZY_B:VAL.32-.;6EZY_B:LEU.34-.;6EZY_B:MET.35-.;6EZY_B:GLY.37-.;6EZY_B:HIS.39-.;6EZY_B:LYS.40-.;6EZY_B:TYR.44-.;6EZY_B:GLN.48-.;6EZY_B:PHE.50-.;6EZY_B:GLY.51-.;6EZY_B:THR.52-.;6EZY_B:VAL.53-.;6EZY_B:PRO.54-.;6EZY_B:ALA.55-.;6EZY_B:PHE.64-.;6EZY_B:GLU.65-.;6EZY_B:SER.66-.;6EZY_B:ARG.67-.;6EZY_B:ALA.68-.;6EZY_B:VAL.69-.;6EZY_B:GLU.102-.;6EZY_B:ALA.103-.;6EZY_B:HIS.107-.;6EZY_B:LEU.111-.;6EZY_B:THR.114-.;6EZY_B:LEU.115-.;6EZY_B:PHE.119-.;6EZY_B:VAL.122-.;6EZY_B:MET.123-.;6EZY_B:PRO.170-.;6EZY_B:PHE.171-.;6EZY_B:TYR.174-.;6EZY_F:GS8..-. 1.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 27.84;35.39;34.14;35.41;27.06;30.8;36.5;45.22;45.02;37.29;37.53;42.64;37.42;25.62;39.6;43.46;41.36;46.54;52.71;45.53 27.84000015258789;35.38999938964844;34.13999938964844;35.40999984741211;27.059999465942383;30.799999237060547;36.5;45.220001220703125;45.02000045776367;37.290000915527344;37.529998779296875;42.63999938964844;37.42000198364258;25.6200008392334;39.599998474121094;43.46000289916992;41.36000061035156;46.540000915527344;52.709999084472656;45.529998779296875 30.799999237060547;31.40499973297119;31.240001678466797;31.014999389648438;31.145000457763672;33.30999755859375;33.45000076293945;34.3849983215332;36.380001068115234;34.62999725341797;35.60999870300293;36.900001525878906;35.564998626708984;35.98499870300293;34.62999725341797;38.07000160217285;37.4950008392334;37.35500144958496;38.060001373291016;37.46000289916992 False 20.0 20.0 0.0 0.2666811943054199 0.8537757396697998 2.35 0.2 0.16 3.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.79 0.24 3580.0 1.0905613978370734 41.0038962381585 37.970001220703125 2.35 2.34 1.64 6EZY True 0.04 False False 6EZY_GSH_E 6ezy 2017-11-16 dimeric X-RAY DIFFRACTION TRANSFERASE 2.35 6ezy__1__1.A_1.B__1.E_1.F 6ezy 1 holo 40 20 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2 1.E;1.F B;B 4;5 6ezy__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -42.108399999999996;55.13824999999999;3.8837 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 17 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_12_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_40_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2 1.A;1.B A;B 1;1 215;215 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__O80852,UniProt__O80852-1,UniProt__O80852-2 1.F;1.H;1.I B;A;B 5;6;6 1.B_53_51;1.B_15_13;1.B_52_50;1.B_12_10;1.B_65_63;1.B_40_38;1.B_39_37;1.B_67_65;1.B_66_64;1.A_104_102 1.A_100_98;1.A_104_102;1.A_105_103;1.B_10_8;1.B_11_9;1.B_12_10;1.B_13_11;1.B_15_13;1.B_34_32;1.B_39_37;1.B_40_38;1.B_48_46;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_111_109;1.B_171_169 15.0 1.93 12.0 1.06 15.0 ['CD1,N2', 'C2,N3', 'CA3,N3'] ['1901', '1637', '4520'] ['1.34', '1.33', '1.46'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.04', '4.20', '-2.05'] ['1.42', '1.42', '1.42'] ['HN3', 'HN3', 'HB22'] ['2.24', '2.33', '1.73'] ['0.50', '0.41', '0.69'] ['3', '18', '0'] Some GSH -739111 290 7BIA__D__GSH 0.871 0.131 32.43 1.0 20.0 1.0 A 402.0 D 3.0 . True 0.092;0.113;0.097;0.088;0.084;0.089;0.082;0.117;0.3;0.221;0.171;0.118;0.086;0.142;0.1;0.07;0.101;0.099;0.091;0.11;0.155;0.146;0.178;0.198;0.102;0.106;0.122;0.091;0.119;0.107;0.084;0.12;0.125;0.09;0.093;0.247 0.089;0.636;0.078;-0.463;-0.107;-0.446;0.038;0.516;5.379;4.039;0.638;1.091;-0.073;1.025;-0.229;-0.715;0.152;-0.488;0.062;-0.062;1.131;0.805;1.874;2.695;-0.373;-0.163;1.208;-0.166;0.821;0.342;-0.361;0.596;-0.034;-0.26;-0.582;nan 0.945;0.911;0.936;0.947;0.964;0.952;0.985;0.954;0.816;0.874;0.919;0.942;0.928;0.892;0.894;0.975;0.927;0.961;0.935;0.964;0.975;0.95;0.969;0.974;0.937;0.96;0.87;0.932;0.947;0.906;0.967;0.969;0.934;0.944;0.965;0.784 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.87238;20.71317;23.31264;22.12875;20.02581;19.32884;22.62821;18.75965;21.21129;21.80269;22.98125;22.33289;22.25672;22.49823;19.81013;20.31501;22.7133;25.22756;27.03979;27.12592;30.23472;25.74007;30.60355;23.46138;22.16962;22.31124;21.16634;29.99446;27.24946;29.59213;19.26064;18.38281;20.82136;19.48933;21.2089;21.99057;22.13559;30.13719;25.92897;23.73209;29.81821;19.79239;22.06263;19.75296;18.89927;19.43913;19.44588;18.80007;18.86971;19.07038;22.98427;20.9928;24.06067;26.45631;21.32739;23.45268;17.27463;19.02465;17.90192;16.36147;20.60858;20.45622;16.45481;14.35933;16.42686;18.70503;18.58559;15.92649;20.02915;19.24741;45.11541;45.87776;49.65217;48.50996;51.22186;51.90186;45.03046;42.33783;39.99364;46.10119;42.81427;41.87316;36.67279;34.42681;35.535;32.56781;33.8138;32.96023;33.14488;31.48983;29.2527;33.21893;29.94065;36.55941;31.2894;34.54042;36.32914;36.10094;37.51772;34.87454;28.93351;24.75457;22.02308;28.10063;23.16762;27.97871;21.29423;25.43233;25.40544;25.73174;22.34271;20.84726;21.29038;21.11204;20.92113;22.40969;21.01583;21.44529;26.91021;28.01093;26.65929;27.05607;23.32864;23.93687;26.3584;23.14432;28.10775;29.1094;31.45057;32.22767;31.17336;24.91435;23.5023;22.00427;25.40444;23.7;25.21012;27.11236;24.02138;21.37005;19.55938;22.80844;22.29448;21.0248;21.92235;21.72319;21.19219;19.31579;22.61453;22.01633;19.34355;25.75399;26.61968;33.10585;29.95145;18.27803;20.82863;20.89859;19.86582;17.9881;17.96436;22.4151;21.67589;24.41185;21.08769;26.25336;27.55612;19.84298;19.98477;17.45581;17.17355;22.48542;20.87698;23.32696;23.44041;20.38964;18.1784;16.9821;17.83187;17.21168;19.63354;20.88396;17.69695;15.2609;15.04362;16.1576;17.05974;17.6495;18.31904;20.91968;16.23781;16.20641;14.34496;16.05078;17.60558;17.0734;16.04402;14.20426;16.18145;14.0588;14.80254;14.98744;15.48328;14.54285;18.19984;19.47162;18.42004;18.62817;20.18081;19.18248;24.69301;24.28089;20.97964;24.36324;17.44282;18.862;22.03343;23.62739;19.49783;21.21666;18.71566;18.58657;17.6752;18.90432;17.75834;22.58323;26.16788;23.81847;29.20832;27.609;35.87232;26.54868;27.92249;29.73921;30.76369;29.79803;27.99475;30.94884;29.03419;34.63318;33.41665;37.38193;38.16126;36.81055;37.42405;34.21731;34.49028;33.4742;31.62008;32.07987;32.45651;29.83764;31.8924;34.18819;35.31802;18.52229;16.1508;17.52395;16.92135;19.18926;20.17802;21.38829;22.25648;15.60502;15.06018;15.94805;17.14716;17.18994;16.54891;17.60246;19.66742;17.88521;20.26537;23.93561;22.92043;26.59863;19.46148;18.94421;20.82914;21.23855;19.86755;23.0543;25.06416;24.22196;21.8435;24.3584;24.49753;25.45084;24.20854;25.22439;27.69381;34.88681;33.14295;44.29556;43.61691;44.87633;44.25745;41.21936;48.41353;57.51524;63.40627;48.49325 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;8;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;10;9 12;11;7;11;4;11;6;8;7;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9;9 12;11;7;11;4;11;6;8;7;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7BIA_A:TYR.8-.;7BIA_A:PHE.9-.;7BIA_A:VAL.11-.;7BIA_A:ARG.12-.;7BIA_A:GLY.13-.;7BIA_A:ARG.14-.;7BIA_A:CYS.15-.;7BIA_A:LEU.18-.;7BIA_A:VAL.36-.;7BIA_A:TRP.39-.;7BIA_A:LYS.45-.;7BIA_A:CYS.48-.;7BIA_A:TYR.50-.;7BIA_A:GLY.51-.;7BIA_A:GLN.52-.;7BIA_A:LEU.53-.;7BIA_A:PRO.54-.;7BIA_A:LYS.55-.;7BIA_A:TYR.64-.;7BIA_A:GLN.65-.;7BIA_A:SER.66-.;7BIA_A:ASN.67-.;7BIA_A:THR.68-.;7BIA_A:ILE.69-.;7BIA_A:GLU.98-.;7BIA_A:ARG.101-.;7BIA_A:CYS.102-.;7BIA_A:ILE.105-.;7BIA_A:TYR.109-.;7BIA_A:GLY.206-.;7BIA_B:ASP.95-.;7BIA_B:GLY.96-.;7BIA_B:GLU.98-.;7BIA_B:ASP.99-.;7BIA_B:LYS.103-.;7BIA_E:TVQ..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 24.61039;26.81883;26.19057;25.46298;21.82687;27.69851;29.02924;34.38013;32.99976;33.80272;34.80274;31.9647;27.1823;33.69745;46.46054;37.40232;34.08654;36.7407;40.91628;42.54907 24.610389709472656;26.818828582763672;26.190570831298828;25.462980270385742;21.82686996459961;27.698509216308594;29.02924156188965;34.380130767822266;32.99976348876953;33.80271911621094;34.802738189697266;31.964698791503906;27.182300567626953;33.69744873046875;46.460540771484375;37.402320861816406;34.08654022216797;36.74070358276367;40.91627883911133;42.549068450927734 22.229065895080566;22.646928787231445;22.2379207611084;21.45720386505127;21.92234992980957;23.998770713806152;24.29259967803955;25.731740951538086;27.090994834899902;26.276734352111816;27.698509216308594;28.568495750427246;27.978708267211914;27.249462127685547;25.601526260375977;31.489830017089844;32.22766876220703;31.727264404296875;32.39774131774902;32.979997634887695 False 20.0 20.0 0.0 0.2210392951965332 0.8230366706848145 1.73 0.21 0.18 1.8 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.06 6.94 3753.0 0.9386178717191732 27.780848219017965 25.55916976928711 1.73 1.73 3.6 7BIA True 0.03 False True 7BIA_GSH_D 7bia 2021-01-12 dimeric X-RAY DIFFRACTION TRANSFERASE 1.73 7bia__1__1.A_1.B__1.D_1.E 7bia 1 holo 24 16 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;1.E A;A 3;4 7bia__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 10.77895;-4.214599999999999;26.64015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 14 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E;1.H A;A 4;5 1.A_39_38;1.A_67_66;1.A_66_65;1.A_53_52;1.A_52_51;1.A_14_13;1.A_45_44;1.A_65_64;1.B_99_96 1.A_8_7;1.A_9_8;1.A_14_13;1.A_39_38;1.A_45_44;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_98_97;1.A_109_108;1.B_95_92;1.B_99_96 15.0 0.29 12.0 0.64 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['33.39', '74.23'] ['18.57', '33.69'] ['12.50', '11.92'] ['0.00', '0.00'] ['-34.00', '-153.29'] Some GSH -739115 294 7BIA__G__GSH 0.845 0.171 37.46 1.0 20.0 1.0 B 402.0 G 3.0 . True 0.097;0.126;0.102;0.077;0.102;0.098;0.106;0.105;0.1;0.071;0.088;0.069;0.079;0.195;0.27;0.181;0.131;0.108;0.153;0.125;0.086;0.083;0.101;0.1;0.079;0.082;0.091;0.095;0.094;0.125;0.109;0.1;0.093;0.087;0.073;0.088 -0.143;0.713;-0.373;-0.478;-0.441;0.252;0.44;0.287;-0.263;-0.361;-0.463;-0.342;-0.479;3.26;2.618;0.795;1.471;0.523;1.24;0.189;-0.296;-0.213;-0.457;0.306;-0.581;-0.273;-0.177;0.07;-0.086;-0.034;-0.113;0.564;-0.112;-0.046;-0.498;-0.029 0.96;0.964;0.937;0.943;0.946;0.918;0.936;0.943;0.91;0.953;0.948;0.971;0.955;0.801;0.784;0.858;0.928;0.903;0.913;0.897;0.923;0.925;0.953;0.934;0.954;0.961;0.965;0.971;0.968;0.934;0.963;0.931;0.953;0.937;0.967;0.889 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.14744;18.78317;19.92352;18.09476;21.67055;20.88258;24.31165;21.91828;18.96943;21.146;18.8862;20.5433;19.47162;18.42004;18.62817;20.18081;19.18248;24.69301;24.28089;20.97964;24.36324;20.49081;20.11032;20.23214;21.33589;20.27982;27.00544;26.52952;27.97117;26.53985;29.37744;28.23811;27.05557;27.37917;28.95571;31.60985;33.81769;37.17718;23.54134;25.77028;28.29126;28.75385;25.45423;24.85341;26.85764;25.17341;28.28038;25.15986;25.80205;25.52558;27.84489;30.53454;29.90947;29.72042;29.76364;32.85699;33.02426;34.22024;39.69291;36.65251;39.13712;26.78739;23.43477;22.95131;22.83787;27.17303;29.81993;28.54467;22.18764;22.96853;19.68496;20.20636;21.0867;23.24418;23.10935;30.66707;30.80061;30.58102;33.2394;20.14122;20.8588;21.12494;20.77683;21.05276;20.92302;22.04491;20.83223;21.467;24.69029;23.25248;25.75307;26.72597;23.88123;24.90557;19.67278;17.28273;18.16475;19.77482;24.52276;26.58186;17.70381;17.99191;19.13995;19.96327;20.9544;19.88398;21.58095;19.7744;53.46309;54.05405;55.34436;53.192;48.57606;47.9761;45.5002;42.20471;43.24596;42.16149;40.57337;41.11739;40.74945;39.01437;57.051;59.89414;58.86156;57.60924;60.1221;59.62252;61.53078;63.58747;61.41108;45.38999;43.43214;45.06536;42.40114;44.12581;43.44099;41.89971;43.92408;40.8726;36.80085;31.03538;34.52285;33.34933;35.72115;39.52307;30.10237;30.87896;33.4355;30.01681;30.18861;28.64018;29.97037;27.49444;29.40344;27.02145;28.87935;24.59869;29.09354;34.15366;36.89793;34.71562;31.29846;31.80621;31.71065;30.91413;34.02487;35.75851;37.13958;35.96138;36.09306;27.32545;28.93093;30.72637;34.30803;28.85968;24.95542;32.61982;26.15304;26.88925;24.70969;26.72143;28.58674;26.84305;25.04408;27.96123;26.40049;26.54449;26.44198;27.09131;28.07687;29.88431;32.65356;36.95166;33.29552;22.52623;24.29688;24.29357;24.58447;26.37909;26.10442;28.65125;28.27666;29.76263;29.19479;29.98384;34.60195;23.55406;22.68622;19.99779;19.58466;19.27136;21.85639;23.94077;25.01939;23.70298;18.9828;18.81161;21.1329;18.07325;18.98902;20.61126;18.82679;19.57832;20.54166;19.81558;19.6993;19.76495;19.46573;22.38694;16.79535;17.38129;18.38444;19.15426;20.18846;20.5975;22.18968;18.89273;18.05081;17.21105;18.31671;19.72559;22.84613;21.20346;23.37695;17.18994;16.54891;17.60246;19.66742;17.88521;20.26537;23.93561;22.92043;26.59863;17.40931;18.91268;21.2945;22.37547;17.2971;18.83722;20.55902;19.74109;22.59698;19.08801;21.61514;19.072;20.84253;24.32928;24.89283;25.67822;39.46564;21.5735;26.30095;28.1177;25.85402;25.12841;23.69839;27.46945;24.63143;28.91757;32.33148;35.94093;36.54762;31.17844;33.57819;32.35426;31.72981;31.06153;29.25657;30.79417;29.72967;22.51201;23.32259;25.97951;26.88656;22.3525;26.01791;23.0379;21.40543;27.76473;29.26194;33.98782;36.71515 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7BIA_A:ASP.95-.;7BIA_A:GLY.96-.;7BIA_A:GLU.98-.;7BIA_A:ASP.99-.;7BIA_A:LYS.103-.;7BIA_B:TYR.8-.;7BIA_B:PHE.9-.;7BIA_B:VAL.11-.;7BIA_B:ARG.12-.;7BIA_B:GLY.13-.;7BIA_B:ARG.14-.;7BIA_B:CYS.15-.;7BIA_B:LEU.18-.;7BIA_B:TRP.39-.;7BIA_B:GLN.40-.;7BIA_B:LYS.45-.;7BIA_B:CYS.48-.;7BIA_B:TYR.50-.;7BIA_B:GLY.51-.;7BIA_B:GLN.52-.;7BIA_B:LEU.53-.;7BIA_B:PRO.54-.;7BIA_B:LYS.55-.;7BIA_B:TYR.64-.;7BIA_B:GLN.65-.;7BIA_B:SER.66-.;7BIA_B:ASN.67-.;7BIA_B:THR.68-.;7BIA_B:ILE.69-.;7BIA_B:GLU.98-.;7BIA_B:ARG.101-.;7BIA_B:CYS.102-.;7BIA_B:ILE.105-.;7BIA_B:TYR.109-.;7BIA_B:ASN.205-.;7BIA_B:GLY.206-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 32.50065;33.59513;29.26382;26.20379;31.23019;29.66418;35.52114;36.98954;37.69458;38.09804;38.91129;37.11005;36.09261;37.63033;51.36246;44.15393;40.87026;44.87016;45.25028;42.22153 32.500648498535156;33.595130920410156;29.263818740844727;26.20379066467285;31.23019027709961;29.6641788482666;35.52113723754883;36.989540100097656;37.694580078125;38.09803771972656;38.91128921508789;37.11004638671875;36.09260940551758;37.63032913208008;51.36246109008789;44.153926849365234;40.87025833129883;44.87015914916992;45.25027847290039;42.22153091430664 25.03173542022705;26.721431732177734;25.63932514190674;26.37908935546875;24.29357147216797;27.966198921203613;28.280380249023438;29.511467933654785;30.760271072387695;30.94508934020996;32.500648498535156;34.71561813354492;34.30802917480469;30.794170379638672;28.85968017578125;36.68670463562012;37.694580078125;37.63032913208008;39.01436996459961;37.12481117248535 False 20.0 20.0 0.0 0.2056374549865722 0.8230366706848145 1.73 0.21 0.18 1.8 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.06 6.94 3753.0 0.9386178717191732 27.780848219017965 25.55916976928711 1.73 1.73 3.6 7BIA True 0.03 False True 7BIA_GSH_G 7bia 2021-01-12 dimeric X-RAY DIFFRACTION TRANSFERASE 1.73 7bia__1__1.A_1.B__1.G 7bia 1 artifact 19 12 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G B 3 7bia__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.092149999999998;2.78145;5.25725 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_99_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 210;210 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I B 5 1.A_99_98;1.B_66_63;1.B_45_42;1.B_53_50;1.B_14_11;1.B_52_49;1.B_67_64;1.B_65_62 1.A_95_94;1.A_99_98;1.B_8_5;1.B_9_6;1.B_13_10;1.B_14_11;1.B_39_36;1.B_45_42;1.B_50_47;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_64_61;1.B_65_62;1.B_66_63;1.B_67_64;1.B_98_95;1.B_109_106 15.0 0.24 12.0 0.55 15.0 Pass GSH -743916 70 3G5S__C__GSH 0.883 0.163 21.16 0.859 20.0 1.0 A 445.0 C 3.0 . True 0.139;0.121;0.08;0.086;0.054;0.093;0.16;0.063;0.062;0.28;0.183;0.107;0.084;0.07;0.076;0.068;0.063;0.061;0.088;0.069;0.05;0.061;0.063;0.047;0.048;0.088;0.051;0.06;0.137;0.201;0.075;0.077;0.068;0.07;0.194;0.06;0.068;0.073;0.168;0.08 1.303;1.013;0.411;0.451;-0.401;0.845;3.049;-0.14;-0.248;7.1;3.349;1.681;0.441;-0.046;0.169;-0.164;-0.223;-0.475;0.054;-0.456;-0.511;-0.403;-0.271;-0.491;-0.659;0.095;-0.496;-0.373;nan;2.756;0.0;0.319;-0.161;-0.046;1.764;-0.169;0.01;0.03;nan;nan 0.886;0.893;0.958;0.956;0.988;0.949;0.901;0.985;0.983;0.81;0.84;0.948;0.964;0.955;0.957;0.955;0.967;0.972;0.937;0.95;0.988;0.975;0.967;0.983;0.985;0.955;0.978;0.981;0.943;0.888;0.93;0.982;0.988;0.981;0.83;0.989;0.985;0.989;0.99;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.81;1.0 15.28;17.24;17.7;19.77;20.64;24.57;25.78;27.52;16.82;17.98;15.7;17.37;21.11;25.55;28.05;27.85;28.03;28.36;13.6;13.15;12.3;12.23;15.54;18.28;20.44;21.12;22.74;23.42;24.33;12.03;12.76;13.65;15.9;13.77;14.64;17.29;18.09;12.47;14.24;13.81;13.07;16.54;16.09;17.46;16.84;18.37;19.82;21.34;22.05;24.28;22.87;24.3;24.01;25.97;16.07;17.05;16.72;16.57;18.94;21.64;22.11;24.41;23.84;25.21;25.22;27.31;13.48;12.96;11.77;12.19;14.47;11.53;11.78;10.19;10.65;12.97;14.15;12.36;29.52;28.45;28.4;29.0;28.03;27.86;27.94;28.12;27.95;28.85;28.82;28.13;26.1;23.08;24.04;26.25;21.19;19.25;19.8;22.31;20.08;22.0;19.03;19.6;18.26;19.15;20.79;21.11;21.61;19.32;19.07;17.18;17.31;21.2;22.23;20.7;16.66;16.91;17.63;18.31;18.54;20.16;17.38;17.59;17.45;17.15;18.0;17.82;19.28;21.19;18.85;13.68;14.18;13.65;15.77;15.68;16.55;15.19;11.73;11.98;11.22;12.46;13.16;15.2;15.74;16.74;16.72;11.49;13.02;11.51;11.85;16.18;18.43;18.64;18.69;18.09;18.56;17.99;10.87;11.54;12.23;14.74;12.68;13.63;15.2;15.43;18.18;10.53;10.9;10.58;11.3;12.34;13.6;10.74;11.16;11.06;13.42;11.68;12.19;12.49;14.26;11.13;11.96;11.92;12.73;14.24;17.03;15.03;12.06;12.97;12.56;14.21;11.67;11.56;11.47;12.19;13.1;13.05;13.4;14.4;14.09;15.27;15.09;11.78;12.81;12.67;13.81;15.2;17.1;16.98;16.63;18.53;13.84;14.74;15.31;15.55;14.81;15.59;15.02;12.61;13.07;13.95;14.64;14.31;16.97;15.27;14.79;18.27;17.02;19.35;23.82;28.38;31.5;30.39;15.95;18.23;16.1;15.44;23.68;27.61;29.46;27.83;28.91;28.53;16.13;14.53;13.04;14.99;16.2;17.55;20.28;17.59;10.66;10.64;10.79;11.75;10.47;10.29;11.55;10.77;11.87;11.57;11.32;12.27;10.84;10.77;10.33;11.19;11.66;12.33;13.0;13.41;14.29;14.16;14.11;15.01;15.62;15.95;14.81;14.25;15.08;14.19;16.58;17.13;21.86;26.12;27.69;28.37;13.48;13.95;13.33;13.62;12.56;12.01;10.85;11.65;12.44;11.35;11.74;10.63;12.4;10.74;11.76;10.02;10.25;10.27;11.71;11.04;11.47;10.81;16.07;16.44;18.38;15.85;14.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;B;A;B;A;.;C;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;. 9;11;12;9;6;13;13;6;8;12;6;7;8;8;8;9;8;10;12;10;7;9;8;5;12;10;8;8;9;11;9;13;9;8;10;5;12;8;1;4 8;10;11;8;5;12;12;5;7;11;5;6;7;7;7;8;7;9;11;9;6;8;7;4;11;9;7;7;8;10;8;12;8;7;9;4;11;7;1;4 8;10;11;8;5;12;12;5;7;11;5;6;7;7;7;8;7;9;11;9;6;8;7;4;11;9;7;7;8;10;8;12;8;7;9;4;11;7;1;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3G5S_A:ASP.151-.;3G5S_A:HIS.152-.;3G5S_A:PHE.153-.;3G5S_A:LEU.154-.;3G5S_A:ALA.155-.;3G5S_A:TYR.156-.;3G5S_A:TYR.157-.;3G5S_A:ALA.160-.;3G5S_A:PRO.162-.;3G5S_A:PHE.220-.;3G5S_A:ALA.222-.;3G5S_A:CYS.223-.;3G5S_A:VAL.224-.;3G5S_A:PRO.225-.;3G5S_A:VAL.226-.;3G5S_A:LEU.229-.;3G5S_A:PRO.241-.;3G5S_A:GLN.261-.;3G5S_A:ARG.263-.;3G5S_A:GLU.265-.;3G5S_A:SER.273-.;3G5S_A:LEU.274-.;3G5S_A:VAL.275-.;3G5S_A:GLY.276-.;3G5S_A:PHE.277-.;3G5S_A:GLN.278-.;3G5S_A:THR.279-.;3G5S_A:VAL.306-.;3G5S_A:MSE.307-.;3G5S_A:HIS.308-.;3G5S_A:ASN.310-.;3G5S_A:TYR.312-.;3G5S_A:ASN.314-.;3G5S_A:PRO.387-.;3G5S_A:GLU.388-.;3G5S_A:GLY.389-.;3G5S_A:PHE.390-.;3G5S_A:PRO.392-.;3G5S_D:MG..-.;3G5S_F:EDO..-. 1.0 0.0 4.0 0.0 0.0 False False C . 3.0 20.0 20.0 13.0 False 19.92;23.74;25.82;27.54;27.37;22.02;20.65;20.34;20.94;20.07;19.8;19.19;21.38;20.69;22.26;17.58;18.08;18.59;19.09;19.48 19.920000076293945;23.740001678466797;25.81999969482422;27.540000915527344;27.369998931884766;22.020000457763672;20.649999618530273;20.34000015258789;20.940000534057617;20.06999969482422;19.799999237060547;19.190000534057617;21.3799991607666;20.690000534057617;22.260000228881836;17.579999923706055;18.079999923706055;18.59000015258789;19.09000015258789;19.479999542236328 16.540000915527344;16.440000534057617;16.720001220703125;17.41499900817871;16.780000686645508;16.56999969482422;18.3799991607666;18.3799991607666;17.229999542236328;19.22000026702881;19.639999389648438;18.530000686645508;17.100000381469727;20.329999923706055;20.074999809265137;17.100000381469727;14.90999984741211;14.674999713897705;14.354999542236328;14.880000114440918 True 20.0 20.0 0.0 0.2083284854888916 1.2144389152526855 1.05 0.18 0.16 5.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.66 5.12 4074.0 1.2703310165223671 18.70413482420365 16.285000801086426 1.05 1.05 3G5S True 0.0199999999999999 False False 3G5S_GSH_C 3g5s 2009-02-05 monomeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.05 3g5s__1__1.A__1.C_1.D_1.F 3g5s 1 ion 44 17 1.A A 1 443 CATH__3.50.50.60,Pfam__PF01134,UniProt__Q5SID2 1.A A 1 443 CATH__3.50.50.60,Pfam__PF01134,UniProt__Q5SID2 1.C;1.D;1.F A;A;A 3;4;5 3g5s__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.593100000000003;51.548;24.125400000000003 [S]C[C@@H](C(=O)NCC(=O)[O])NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([O])=O)C([H])([H])[S] 305.06815620000043 -2.0658999999999983 4.0 6.0 0.0 20.0 False False True True 7 22 12 1.A_391_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_391_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_159_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_159_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_312_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_161_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_161_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_161_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_276_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_277_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_157_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_157_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 443 CATH__3.50.50.60,Pfam__PF01134,UniProt__Q5SID2 1.A A 1 443 CATH__3.50.50.60,Pfam__PF01134,UniProt__Q5SID2 1.F;1.J;1.D A;A;A 5;6;4 1.A_276_263;1.A_161_160;1.A_312_299;1.A_391_378;1.A_157_156;1.A_277_264;1.A_159_158 1.A_152_151;1.A_154_153;1.A_155_154;1.A_156_155;1.A_157_156;1.A_158_157;1.A_159_158;1.A_160_159;1.A_161_160;1.A_222_209;1.A_223_210;1.A_224_211;1.A_273_260;1.A_274_261;1.A_275_262;1.A_276_263;1.A_277_264;1.A_278_265;1.A_312_299;1.A_389_376;1.A_390_377;1.A_391_378 15.0 2.29 12.0 1.58 15.0 ['C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['40', '3406', '117'] ['67.92', '54.46', '104.36'] ['53.46', '23.19', '17.55'] ['1.93', '0.41', '1.18'] ['5.00', '3.32', '2.56'] ['-46.67', '-84.00', '-171.58'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.69', '-2.18', '5.41'] ['1.44', '1.19', '1.45'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '34', '34', '302'] ['113.04', '111.28', '114.19', '122.34'] ['2.23', '1.43', '1.12', '1.44'] ['0.08', '1.70', '0.03', '0.05'] ['2.39', '-2.87', '2.25', '-2.06'] ['118.38', '107.19', '116.72', '119.37'] ['HN12', 'HB12', 'HB12', 'HB12', 'SG2', 'HA31'] ['1.51', '1.87', '1.55', '1.73', '2.54', '2.21'] ['0.58', '0.89', '0.70', '0.50', '0.60', '0.41'] ['8', '0', '1', '14', '7', '31'] Some GSH -755505 346 5HAE__C__GSH 0.922 0.115 24.06 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.085;0.086;0.088;0.071;0.073;0.071;0.076;0.145;0.182;0.104;0.124;0.063;0.056;0.067;0.078;0.105;0.098;0.076;0.11;0.079;0.071;0.05;0.067;0.076;0.078;0.091;0.103;0.154;0.096 -0.967;-0.907;-0.927;-0.987;-0.977;-0.921;-0.663;-0.232;0.841;-0.191;-0.129;-1.224;-1.13;-0.97;-0.767;-0.268;-0.412;-0.663;-0.207;-0.853;-0.896;-1.232;-1.188;-1.058;-0.839;-0.41;-0.326;-0.108;nan 0.949;0.942;0.963;0.96;0.966;0.974;0.978;0.929;0.898;0.875;0.923;0.965;0.989;0.977;0.958;0.94;0.941;0.97;0.941;0.964;0.974;0.977;0.976;0.982;0.962;0.968;0.928;0.929;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.39;14.17;16.39;14.14;23.03;25.54;33.75;31.48;36.21;17.59;12.05;11.25;10.73;17.08;13.23;16.01;18.96;22.64;22.25;20.79;10.33;13.13;14.13;10.94;17.34;14.31;17.18;14.11;18.1;12.95;12.83;15.29;12.21;14.52;13.72;13.28;13.09;9.48;16.34;16.46;14.6;13.98;12.45;13.58;12.74;10.44;16.12;17.2;14.17;17.09;12.39;14.76;13.13;15.64;19.21;23.06;13.09;12.21;17.26;12.38;21.08;15.49;20.96;24.4;19.09;31.49;39.97;42.86;37.05;42.76;43.7;41.14;38.61;45.65;50.25;47.33;56.43;60.82;68.41;72.62;69.32;33.91;34.89;33.85;29.23;31.1;25.34;19.85;20.57;35.11;44.29;42.66;47.63;14.38;19.27;21.99;22.49;14.61;15.12;16.53;15.59;14.2;17.32;16.04;13.13;14.94;16.0;22.65;19.58;18.23;25.75;24.08;21.45;17.95;19.29;19.55;20.87;17.63;19.11;16.38;19.62;28.42;25.34;24.98;36.08;35.8;37.37;22.29;28.56;29.45;32.07;31.35;39.98;22.06;28.47;25.79;21.06;27.33;24.19;21.7;19.72;32.69;42.69;17.55;15.72;16.54;20.44;16.83;16.43;17.08;13.53;13.53;13.41;12.37;14.39;13.59;16.64;18.43;14.28;16.81;13.69;11.71;13.97;15.14;18.06;12.11;14.12;10.31;9.33;9.2;9.87;8.97;8.6;12.7;12.71;13.49;12.67;14.36;17.66;20.23;20.18;20.52;25.85;23.69;31.29;27.48;17.53;22.63;26.92;25.35;19.73;13.96;13.33;15.41;14.71;12.84;12.96;12.41;27.97;28.88;27.76;25.67;20.46;26.91;29.83;33.55;26.54;35.46;17.99;16.27;17.6;18.28;20.76;45.35;52.61;51.28;48.01;13.84;14.66;11.94;10.69;16.28;18.35;23.75;19.28;28.64;24.05;20.83;17.98;17.26;14.0;13.51;16.75;17.94;20.51;21.56;21.34;24.08;26.27;23.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;10;13;12;9;5;10;9;5;9;8;7;8;8;8;7;5;7;12;8;7;12;9;13;5;7;10;23 9;11;9;12;11;8;4;9;8;4;8;7;6;7;7;7;6;4;6;11;7;6;11;8;12;4;6;9;23 9;11;9;12;11;8;4;9;8;4;8;7;6;7;7;7;6;4;6;11;7;6;11;8;12;4;6;9;23 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HAE_A:GLU.40-.;5HAE_A:ARG.44-.;5HAE_A:GLU.46-.;5HAE_A:TYR.48-.;5HAE_A:PHE.58-.;5HAE_A:ASN.59-.;5HAE_A:GLY.60-.;5HAE_A:LYS.61-.;5HAE_A:ASN.62-.;5HAE_A:GLY.63-.;5HAE_A:ASP.64-.;5HAE_A:VAL.65-.;5HAE_A:CYS.83-.;5HAE_A:THR.84-.;5HAE_A:THR.85-.;5HAE_A:THR.86-.;5HAE_A:SER.87-.;5HAE_A:GLY.89-.;5HAE_A:SER.90-.;5HAE_A:PHE.91-.;5HAE_A:THR.92-.;5HAE_A:SER.93-.;5HAE_A:ARG.110-.;5HAE_A:LEU.113-.;5HAE_A:TYR.114-.;5HAE_A:GLY.115-.;5HAE_A:SER.116-.;5HAE_A:LYS.120-.;5HAE_B:EAH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 20.46;28.82;31.36;28.06;36.52;22.97;25.66;27.73;22.86;25.79;22.88;24.45;22.95;20.02;31.65;13.59;20.3;19.73;20.85;14.45 20.459999084472656;28.81999969482422;31.35999870300293;28.059999465942383;36.52000045776367;22.969999313354492;25.65999984741211;27.73000144958496;22.85999870300293;25.790000915527344;22.8799991607666;24.44999885559082;22.94999885559082;20.020000457763672;31.649999618530273;13.59000015258789;20.299999237060547;19.73000144958496;20.849998474121094;14.449999809265137 25.65999984741211;24.394999504089355;25.664999961853027;25.790000915527344;25.670000076293945;22.94999885559082;22.869998931884766;21.78499984741211;20.829999923706055;21.700000762939453;20.020000457763672;19.73000144958496;20.839999198913574;18.349998474121094;18.855000495910645;19.4350004196167;20.68000030517578;20.020000457763672;20.434999465942383;18.22499942779541 False 20.0 20.0 0.0 0.1172802448272705 0.3630824089050293 2.0 0.20 0.15 3.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.33 0.0 1398.0 1.1628718198111756 20.695777014176624 17.579999923706055 2.002 2.0 ? 5HAE True 0.05 False False 5HAE_GSH_C 5hae 2015-12-30 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 8.0 2.002 5hae__1__1.A__1.B_1.C 5hae 1 holo 43 24 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.B;1.C A;A 2;3 5hae__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.417049999999999;-0.6976;-7.87045 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 15 6 1.A_114_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_90_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.B;1.D A;A 2;4 1.A_61_59;1.A_114_112;1.A_62_60;1.A_90_88;1.A_44_42 1.A_44_42;1.A_46_44;1.A_58_56;1.A_59_57;1.A_60_58;1.A_61_59;1.A_62_60;1.A_63_61;1.A_65_63;1.A_85_83;1.A_89_87;1.A_90_88;1.A_91_89;1.A_114_112;1.A_115_113 15.0 2.48 12.0 2.13 15.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['89', '89', '117', '116'] ['113.77', '112.69', '32.60', '42.35'] ['33.69', '35.04', '18.57', '30.94'] ['33.92', '34.13', '11.71', '12.01'] ['0.00', '0.00', '0.00', '0.00'] ['179.79', '0.63', '34.79', '-82.16'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.02', '0.00'] ['-2.53', '5.14', '-4.34', '4.31'] ['1.41', '1.45', '1.48', '1.43'] ['OE1,CD1,N2', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['1899', '3342', '34', '302', '54'] ['122.95', '111.16', '114.19', '122.34', '110.43'] ['1.69', '2.72', '1.12', '1.44', '1.93'] ['0.03', '0.00', '3.02', '0.10', '1.44'] ['-2.69', '-2.05', '-5.45', '-2.25', '-2.16'] ['118.41', '105.58', '108.07', '119.10', '106.26'] ['SG2', 'SG2'] ['2.49', '3.08'] ['0.52', '0.41'] ['0', '5'] Fail GSH -765585 225 1EEM__D__GSH 0.945 0.085 29.02 1.0 20.0 1.0 A 999.0 D 3.0 . True 0.081;0.075;0.111;0.081;0.071;0.073;0.065;0.075;0.068;0.094;0.122;0.084;0.067;0.108;0.126;0.147;0.097;0.132;0.067;0.136;0.107;0.103;0.077;0.079;0.085;0.105;0.071;0.084;0.093;0.1;0.103;0.069;0.101;0.081;0.15;0.081;0.219 -0.776;-0.805;-0.211;-0.812;-0.787;-0.792;-1.143;-0.764;-1.198;-0.789;0.046;-0.904;-0.984;-0.413;-0.492;-0.204;-0.481;0.242;-0.984;0.324;-0.14;-0.514;-0.942;-0.687;-0.78;-0.268;-1.158;-0.651;-0.429;-0.576;-0.305;-0.862;-0.554;-0.76;0.038;-0.812;2.142 0.962;0.962;0.968;0.964;0.976;0.963;0.974;0.968;0.975;0.965;0.946;0.936;0.96;0.957;0.938;0.842;0.947;0.913;0.943;0.918;0.971;0.945;0.954;0.967;0.963;0.945;0.968;0.986;0.968;0.97;0.962;0.934;0.975;0.961;0.894;0.939;0.833 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.18;21.35;24.09;24.12;16.85;21.85;20.79;19.49;18.43;16.7;18.51;21.15;19.99;19.99;18.1;16.79;21.75;22.56;16.6;17.42;21.93;22.42;20.4;20.57;25.71;19.52;23.03;21.76;24.41;27.97;20.3;24.02;20.76;23.38;31.81;26.19;30.85;22.19;21.7;21.96;22.1;17.82;22.38;20.8;18.68;18.44;17.91;18.47;21.88;20.7;19.28;19.92;19.91;18.97;18.63;19.97;18.44;20.76;15.13;18.03;17.8;18.21;14.91;16.43;18.95;11.79;17.97;17.27;16.67;19.74;13.39;17.08;17.74;17.27;21.74;20.04;19.07;19.68;17.97;15.49;14.23;20.0;22.86;21.67;19.83;24.73;19.2;17.86;20.52;21.79;17.25;20.62;15.13;22.64;24.28;27.46;29.7;22.6;20.53;16.57;21.51;27.37;25.8;24.16;21.16;22.65;23.93;27.92;25.31;23.38;23.81;27.25;27.97;26.65;28.29;25.65;23.6;29.54;33.13;34.6;40.61;34.18;37.9;39.39;42.35;42.53;36.71;37.38;35.24;35.8;37.54;34.5;30.91;29.61;28.05;32.59;27.96;27.01;25.69;28.67;26.61;23.0;22.98;24.22;22.22;22.35;24.71;24.49;23.72;26.88;24.81;25.67;28.76;25.1;29.66;27.79;26.24;28.78;25.94;24.64;25.1;27.05;27.54;20.09;22.49;30.27;26.83;26.5;34.76;27.47;32.13;34.75;33.47;32.39;34.25;33.19;24.22;21.92;20.56;19.14;18.09;21.32;22.24;19.36;22.24;20.64;21.59;19.99;22.12;21.91;20.57;18.9;21.73;19.8;17.28;17.36;17.77;18.69;14.96;19.89;16.2;18.59;20.99;20.1;19.57;18.42;19.28;16.89;17.16;19.46;20.49;19.59;19.49;21.21;26.36;31.59;32.22;41.56;36.81;39.92;49.54;19.78;18.01;16.19;18.86;16.96;23.92;29.12;28.61;28.38;16.25;19.45;20.0;18.52;17.59;16.22;21.35;22.9;20.31;16.57;18.21;22.39;19.65;18.57;15.04;19.22;15.62;18.39;16.3;14.85;15.19;15.04;15.07;15.59;19.23;15.03;29.35;28.0;29.0;26.53;26.07;25.67;29.63;13.88;14.47;16.14;17.32;14.19;17.14;15.43;12.83;22.25;22.16;27.31;29.03;24.05;25.07;20.89;21.76;20.98;20.63;19.81;14.7;21.32;15.96;31.0;32.21;33.01;30.33;31.05;38.42;43.63;45.38;47.75;45.49;44.7;33.79;32.04;30.83;31.79;29.34;29.11;21.89;26.23;24.06;25.27;20.56;43.3;46.56;47.56;47.3;48.46;50.05;50.71;46.62;50.69;50.72;51.58;48.41 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;8;9;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;8;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;8;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1EEM_A:TYR.27-.;1EEM_A:SER.28-.;1EEM_A:MET.29-.;1EEM_A:PHE.31-.;1EEM_A:CYS.32-.;1EEM_A:PRO.33-.;1EEM_A:PHE.34-.;1EEM_A:ALA.35-.;1EEM_A:GLU.36-.;1EEM_A:ARG.37-.;1EEM_A:THR.38-.;1EEM_A:ILE.54-.;1EEM_A:ASN.55-.;1EEM_A:LEU.56-.;1EEM_A:LYS.57-.;1EEM_A:LYS.59-.;1EEM_A:PHE.63-.;1EEM_A:PHE.64-.;1EEM_A:ASN.67-.;1EEM_A:PHE.69-.;1EEM_A:GLY.70-.;1EEM_A:LEU.71-.;1EEM_A:VAL.72-.;1EEM_A:PRO.73-.;1EEM_A:VAL.74-.;1EEM_A:TYR.84-.;1EEM_A:GLU.85-.;1EEM_A:SER.86-.;1EEM_A:ALA.87-.;1EEM_A:ILE.88-.;1EEM_A:THR.89-.;1EEM_A:PRO.124-.;1EEM_A:LEU.176-.;1EEM_A:TRP.180-.;1EEM_A:ARG.183-.;1EEM_A:PHE.225-.;1EEM_A:TYR.229-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 23.51;23.84;22.54;20.72;25.86;25.75;23.95;24.87;24.65;26.02;23.98;28.15;20.36;25.69;31.89;35.56;40.51;41.67;47.54;43.41 23.510000228881836;23.84000015258789;22.540000915527344;20.720001220703125;25.85999870300293;25.75;23.94999885559082;24.869998931884766;24.649999618530273;26.020000457763672;23.979999542236328;28.149999618530273;20.35999870300293;25.690000534057617;31.889999389648438;35.560001373291016;40.5099983215332;41.66999816894531;47.540000915527344;43.40999984741211 20.760000228881836;20.605000495910645;20.309999465942383;19.94499969482422;19.859999656677246;20.680001258850098;20.459999084472656;20.71000099182129;21.73000144958496;20.760000228881836;21.80500030517578;22.364998817443848;22.349998474121094;21.645000457763672;20.889999389648438;23.94999885559082;24.649999618530273;26.3700008392334;26.020000457763672;27.25 False 20.0 20.0 0.0 0.2567384243011474 0.4912648200988769 2.0 0.27 0.22 38.2 1.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.19 5.06 2046.0 2.9323278878949584 32.79914472343169 29.040000915527344 2.0 2.0 ? 1EEM True 0.05 False False 1EEM_GSH_D 1eem 2000-02-01 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.0 1eem__1__1.A__1.D 1eem 1 artifact 19 12 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.A;2.A A;A 1;1 241;241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.D A 3 1eem__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 15.364;8.486600000000001;37.209649999999996 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 19 12 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_34_type:hydrophobic_contacts;1.A_34_type:hydrophobic_contacts;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.A;2.A A;A 1;1 241;241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.E A 4 1.A_86_81;1.A_72_67;1.A_85_80;1.A_59_54;1.A_37_32;1.A_87_82;1.A_34_29 1.A_29_24;1.A_31_26;1.A_32_27;1.A_33_28;1.A_34_29;1.A_35_30;1.A_37_32;1.A_56_51;1.A_59_54;1.A_70_65;1.A_71_66;1.A_72_67;1.A_73_68;1.A_84_79;1.A_85_80;1.A_86_81;1.A_87_82;1.A_229_224;2.A_118_113 14.0 0.88 12.0 0.98 15.0 ['C3,CA3,N3,C2'] ['348'] ['43.78'] ['20.01'] ['0.01'] ['4.31'] ['146.81'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.03'] ['1.55'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.02'] ['-2.58'] ['107.27'] Fail GSH -765588 228 1EEM__D__GSH 0.945 0.085 29.02 1.0 20.0 1.0 A 999.0 D 3.0 . 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20.18;21.35;24.09;24.12;16.85;21.85;20.79;19.49;18.43;16.7;18.51;21.15;19.99;19.99;18.1;16.79;21.75;22.56;16.6;17.42;21.93;22.42;20.4;20.57;25.71;19.52;23.03;21.76;24.41;27.97;20.3;24.02;20.76;23.38;31.81;26.19;30.85;22.19;21.7;21.96;22.1;17.82;22.38;20.8;18.68;18.44;17.91;18.47;21.88;20.7;19.28;19.92;19.91;18.97;18.63;19.97;18.44;20.76;15.13;18.03;17.8;18.21;14.91;16.43;18.95;11.79;17.97;17.27;16.67;19.74;13.39;17.08;17.74;17.27;21.74;20.04;19.07;19.68;17.97;15.49;14.23;20.0;22.86;21.67;19.83;24.73;19.2;17.86;20.52;21.79;17.25;20.62;15.13;22.64;24.28;27.46;29.7;22.6;20.53;16.57;21.51;27.37;25.8;24.16;21.16;22.65;23.93;27.92;25.31;23.38;23.81;27.25;27.97;26.65;28.29;25.65;23.6;29.54;33.13;34.6;40.61;34.18;37.9;39.39;42.35;42.53;36.71;37.38;35.24;35.8;37.54;34.5;30.91;29.61;28.05;32.59;27.96;27.01;25.69;28.67;26.61;23.0;22.98;24.22;22.22;22.35;24.71;24.49;23.72;26.88;24.81;25.67;28.76;25.1;29.66;27.79;26.24;28.78;25.94;24.64;25.1;27.05;27.54;20.09;22.49;30.27;26.83;26.5;34.76;27.47;32.13;34.75;33.47;32.39;34.25;33.19;24.22;21.92;20.56;19.14;18.09;21.32;22.24;19.36;22.24;20.64;21.59;19.99;22.12;21.91;20.57;18.9;21.73;19.8;17.28;17.36;17.77;18.69;14.96;19.89;16.2;18.59;20.99;20.1;19.57;18.42;19.28;16.89;17.16;19.46;20.49;19.59;19.49;21.21;26.36;31.59;32.22;41.56;36.81;39.92;49.54;19.78;18.01;16.19;18.86;16.96;23.92;29.12;28.61;28.38;16.25;19.45;20.0;18.52;17.59;16.22;21.35;22.9;20.31;16.57;18.21;22.39;19.65;18.57;15.04;19.22;15.62;18.39;16.3;14.85;15.19;15.04;15.07;15.59;19.23;15.03;29.35;28.0;29.0;26.53;26.07;25.67;29.63;13.88;14.47;16.14;17.32;14.19;17.14;15.43;12.83;22.25;22.16;27.31;29.03;24.05;25.07;20.89;21.76;20.98;20.63;19.81;14.7;21.32;15.96;31.0;32.21;33.01;30.33;31.05;38.42;43.63;45.38;47.75;45.49;44.7;33.79;32.04;30.83;31.79;29.34;29.11;21.89;26.23;24.06;25.27;20.56;43.3;46.56;47.56;47.3;48.46;50.05;50.71;46.62;50.69;50.72;51.58;48.41 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;8;9;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;8;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;8;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1EEM_A:TYR.27-.;1EEM_A:SER.28-.;1EEM_A:MET.29-.;1EEM_A:PHE.31-.;1EEM_A:CYS.32-.;1EEM_A:PRO.33-.;1EEM_A:PHE.34-.;1EEM_A:ALA.35-.;1EEM_A:GLU.36-.;1EEM_A:ARG.37-.;1EEM_A:THR.38-.;1EEM_A:ILE.54-.;1EEM_A:ASN.55-.;1EEM_A:LEU.56-.;1EEM_A:LYS.57-.;1EEM_A:LYS.59-.;1EEM_A:PHE.63-.;1EEM_A:PHE.64-.;1EEM_A:ASN.67-.;1EEM_A:PHE.69-.;1EEM_A:GLY.70-.;1EEM_A:LEU.71-.;1EEM_A:VAL.72-.;1EEM_A:PRO.73-.;1EEM_A:VAL.74-.;1EEM_A:TYR.84-.;1EEM_A:GLU.85-.;1EEM_A:SER.86-.;1EEM_A:ALA.87-.;1EEM_A:ILE.88-.;1EEM_A:THR.89-.;1EEM_A:PRO.124-.;1EEM_A:LEU.176-.;1EEM_A:TRP.180-.;1EEM_A:ARG.183-.;1EEM_A:PHE.225-.;1EEM_A:TYR.229-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 23.51;23.84;22.54;20.72;25.86;25.75;23.95;24.87;24.65;26.02;23.98;28.15;20.36;25.69;31.89;35.56;40.51;41.67;47.54;43.41 23.510000228881836;23.84000015258789;22.540000915527344;20.720001220703125;25.85999870300293;25.75;23.94999885559082;24.869998931884766;24.649999618530273;26.020000457763672;23.979999542236328;28.149999618530273;20.35999870300293;25.690000534057617;31.889999389648438;35.560001373291016;40.5099983215332;41.66999816894531;47.540000915527344;43.40999984741211 20.760000228881836;20.605000495910645;20.309999465942383;19.94499969482422;19.859999656677246;20.680001258850098;20.459999084472656;20.71000099182129;21.73000144958496;20.760000228881836;21.80500030517578;22.364998817443848;22.349998474121094;21.645000457763672;20.889999389648438;23.94999885559082;24.649999618530273;26.3700008392334;26.020000457763672;27.25 False 20.0 20.0 0.0 0.2567384243011474 0.4912648200988769 2.0 0.27 0.22 38.2 1.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.19 5.06 2046.0 2.9323278878949584 32.79914472343169 29.040000915527344 2.0 2.0 ? 1EEM True 0.05 False False 1EEM_GSH_D 1eem 2000-02-01 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.0 1eem__1__2.A__2.D 1eem 1 artifact 19 12 2.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.A;2.A A;A 1;1 241;241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 2.D A 3 1eem__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 15.364;-8.486600000000001;56.31035000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 19 12 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_34_type:hydrophobic_contacts;2.A_34_type:hydrophobic_contacts;2.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 2.A A 1 241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 1.A;2.A A;A 1;1 241;241 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025171,SCOP2__8031999,SCOP2__8037550,SCOP2__8044377,Pfam__PF13409,Pfam__PF14497,UniProt__P78417,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417-3 2.E A 4 2.A_37_32;2.A_86_81;2.A_85_80;2.A_87_82;2.A_34_29;2.A_59_54;2.A_72_67 1.A_118_113;2.A_29_24;2.A_31_26;2.A_32_27;2.A_33_28;2.A_34_29;2.A_35_30;2.A_37_32;2.A_56_51;2.A_59_54;2.A_70_65;2.A_71_66;2.A_72_67;2.A_73_68;2.A_84_79;2.A_85_80;2.A_86_81;2.A_87_82;2.A_229_224 14.0 0.88 12.0 0.98 15.0 ['C3,CA3,N3,C2'] ['348'] ['43.78'] ['20.01'] ['0.01'] ['4.31'] ['146.81'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.03'] ['1.55'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.02'] ['-2.58'] ['107.27'] Fail GSH -785449 176 6JI6__B__GSH 0.961 0.069 12.74 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.061;0.077;0.067;0.068;0.061;0.073;0.072;0.066;0.128;0.062;0.091;0.072;0.062;0.063;0.061;0.071;0.063;0.066;0.071;0.065;0.078;0.057;0.078;0.071;0.066;0.072;0.069;0.089;0.123;0.152;0.175 -0.603;-0.035;-0.677;-0.874;-0.433;-0.479;-0.201;-0.418;0.365;-0.975;0.308;-0.295;-0.534;-0.563;-0.84;-0.336;-0.542;-0.421;-0.595;-0.462;-0.252;-0.62;-0.329;-0.539;-0.442;-0.265;-0.63;0.159;0.315;nan;nan 0.968;0.96;0.955;0.969;0.967;0.977;0.957;0.958;0.901;0.967;0.931;0.963;0.968;0.967;0.968;0.966;0.972;0.97;0.966;0.968;0.972;0.989;0.971;0.956;0.968;0.956;0.969;0.919;0.872;0.869;0.595 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.31;9.35;9.1;8.97;9.35;9.83;10.01;10.02;9.96;10.4;10.09;11.24;8.96;9.24;9.59;9.65;9.05;9.27;9.44;9.67;9.9;10.0;9.75;10.62;10.79;10.98;9.97;9.79;9.51;9.67;10.21;10.45;10.26;10.98;9.03;8.81;8.9;8.22;8.97;9.02;8.86;9.46;9.74;8.69;8.38;8.79;8.82;8.36;8.57;8.47;8.76;9.12;9.15;9.21;9.44;15.67;15.56;16.21;15.68;15.53;15.33;16.96;17.42;13.37;12.88;12.93;12.52;13.43;12.94;12.33;12.44;12.0;12.23;18.4;20.7;20.6;20.72;21.84;24.93;26.54;28.07;28.17;28.94;30.37;16.5;16.07;16.8;16.34;15.55;15.96;16.14;16.6;17.08;18.3;19.67;20.26;21.35;20.26;20.22;20.65;20.29;20.63;20.84;21.39;12.76;12.28;11.52;11.72;11.78;11.99;12.66;11.74;12.52;12.14;12.59;11.51;11.73;11.16;11.66;12.14;12.28;12.25;10.68;9.97;9.79;9.55;10.24;10.3;10.61;10.8;9.78;9.66;9.6;9.47;10.28;10.8;11.4;11.34;8.84;8.91;9.2;9.29;8.89;8.74;8.75;9.56;9.92;10.6;10.39;10.23;10.01;10.15;10.32;10.27;10.48;10.73;11.42;10.15;10.15;9.81;9.85;10.7;10.51;11.0;9.02;8.76;9.07;8.88;8.64;8.56;8.38;8.83;8.4;9.08;9.72;9.38;9.48;10.03;9.85;9.87;10.16;9.6;10.04;10.98;12.39;15.72;14.62;9.24;9.38;10.17;10.59;9.21;9.44;9.28;9.24;9.54;9.32;9.22;9.57;9.72;8.7;8.56;8.34;8.23;8.8;9.34;9.86;9.51;10.29;10.96;11.95;12.59;10.86;11.12;13.82;14.43;15.91;17.54;14.67;14.44;14.04;14.25;14.1;14.36;14.0;15.36;10.09;10.74;10.7;11.03;11.12;11.61;12.28;11.61;13.76;11.35;12.31;12.86;12.34;15.78;16.24;16.76;16.86;18.07;19.16;21.07;22.53;24.29;25.15;23.99;22.93;24.04;28.54;28.14;26.87;28.85;30.6;28.82;21.88;33.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;. 13;15;9;10;5;9;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;7;13;10;5;10;4;8 12;14;8;9;4;8;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;6;12;9;4;9;4;8 12;14;8;9;4;8;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;6;12;9;4;9;4;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:TYR.7-.;6JI6_A:TRP.8-.;6JI6_A:ILE.10-.;6JI6_A:LYS.11-.;6JI6_A:GLY.12-.;6JI6_A:LEU.13-.;6JI6_A:GLY.38-.;6JI6_A:TRP.41-.;6JI6_A:ARG.42-.;6JI6_A:LYS.45-.;6JI6_A:PHE.46-.;6JI6_A:PHE.52-.;6JI6_A:PRO.53-.;6JI6_A:ASN.54-.;6JI6_A:LEU.55-.;6JI6_A:PRO.56-.;6JI6_A:TYR.57-.;6JI6_A:THR.66-.;6JI6_A:GLN.67-.;6JI6_A:SER.68-.;6JI6_A:MET.69-.;6JI6_A:ALA.70-.;6JI6_A:ILE.71-.;6JI6_A:LEU.100-.;6JI6_A:SER.107-.;6JI6_A:TYR.111-.;6JI6_A:GLN.204-.;6JI6_A:GLY.205-.;6JI6_A:GLN.207-.;6JI6_F:ACT..-.;6JI6_H:TRS..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.87;9.86;9.85;9.94;10.26;10.06;10.69;11.85;13.48;12.23;13.35;12.78;12.11;14.29;18.2;13.15;14.05;15.2;16.8;16.77 9.869999885559082;9.860000610351562;9.850000381469727;9.9399995803833;10.260000228881836;10.0600004196167;10.690000534057617;11.850000381469727;13.479999542236328;12.229999542236328;13.350000381469727;12.779999732971191;12.110000610351562;14.289999961853027;18.200000762939453;13.15000057220459;14.050000190734863;15.199999809265137;16.799999237060547;16.770000457763672 10.110000610351562;10.045000076293945;9.964999675750732;9.869999885559082;9.924999713897705;10.25;10.164999961853027;10.289999961853027;11.239999771118164;10.65000057220459;10.800000190734863;11.200000286102295;11.239999771118164;10.61500072479248;10.739999771118164;11.850000381469727;12.125000476837158;12.384999752044678;12.9399995803833;12.229999542236328 False 20.0 20.0 0.0 0.1940939426422119 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_B 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__1.A_2.A__1.B_1.F_1.H 6ji6 1 artifact 40 25 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B;1.F;1.H A;A;A 2;3;4 6ji6__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -13.038599999999999;-22.873900000000003;-8.932649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 18 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_104_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_125_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.H;1.I;2.I;1.F A;A;A;A 4;5;5;3 1.A_54_52;1.A_67_65;1.A_55_53;1.A_104_102;1.A_69_67;1.A_68_66;1.A_13_11;1.A_45_43;2.A_101_99;2.A_125_123 1.A_7_5;1.A_8_6;1.A_10_8;1.A_13_11;1.A_41_39;1.A_45_43;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_104_102;1.A_111_109;2.A_97_95;2.A_98_96;2.A_101_99;2.A_125_123 15.0 0.71 18.0 1.21 23.0 ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.89', '0.31'] ['3.01', '2.34'] ['117.58', '120.86'] ['HSG', 'SG2', 'SG2', 'CB2', 'HB22'] ['0.81', '2.27', '3.05', '2.20', '2.01'] ['0.80', '0.55', '0.44', '0.54', '0.43'] ['1', '7', '14', '8', '16'] Some GSH -785452 179 6JI6__B__GSH 0.961 0.069 12.74 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.061;0.077;0.067;0.068;0.061;0.073;0.072;0.066;0.128;0.062;0.091;0.072;0.062;0.063;0.061;0.071;0.063;0.066;0.071;0.065;0.078;0.057;0.078;0.071;0.066;0.072;0.069;0.089;0.123;0.152;0.175 -0.603;-0.035;-0.677;-0.874;-0.433;-0.479;-0.201;-0.418;0.365;-0.975;0.308;-0.295;-0.534;-0.563;-0.84;-0.336;-0.542;-0.421;-0.595;-0.462;-0.252;-0.62;-0.329;-0.539;-0.442;-0.265;-0.63;0.159;0.315;nan;nan 0.968;0.96;0.955;0.969;0.967;0.977;0.957;0.958;0.901;0.967;0.931;0.963;0.968;0.967;0.968;0.966;0.972;0.97;0.966;0.968;0.972;0.989;0.971;0.956;0.968;0.956;0.969;0.919;0.872;0.869;0.595 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.31;9.35;9.1;8.97;9.35;9.83;10.01;10.02;9.96;10.4;10.09;11.24;8.96;9.24;9.59;9.65;9.05;9.27;9.44;9.67;9.9;10.0;9.75;10.62;10.79;10.98;9.97;9.79;9.51;9.67;10.21;10.45;10.26;10.98;9.03;8.81;8.9;8.22;8.97;9.02;8.86;9.46;9.74;8.69;8.38;8.79;8.82;8.36;8.57;8.47;8.76;9.12;9.15;9.21;9.44;15.67;15.56;16.21;15.68;15.53;15.33;16.96;17.42;13.37;12.88;12.93;12.52;13.43;12.94;12.33;12.44;12.0;12.23;18.4;20.7;20.6;20.72;21.84;24.93;26.54;28.07;28.17;28.94;30.37;16.5;16.07;16.8;16.34;15.55;15.96;16.14;16.6;17.08;18.3;19.67;20.26;21.35;20.26;20.22;20.65;20.29;20.63;20.84;21.39;12.76;12.28;11.52;11.72;11.78;11.99;12.66;11.74;12.52;12.14;12.59;11.51;11.73;11.16;11.66;12.14;12.28;12.25;10.68;9.97;9.79;9.55;10.24;10.3;10.61;10.8;9.78;9.66;9.6;9.47;10.28;10.8;11.4;11.34;8.84;8.91;9.2;9.29;8.89;8.74;8.75;9.56;9.92;10.6;10.39;10.23;10.01;10.15;10.32;10.27;10.48;10.73;11.42;10.15;10.15;9.81;9.85;10.7;10.51;11.0;9.02;8.76;9.07;8.88;8.64;8.56;8.38;8.83;8.4;9.08;9.72;9.38;9.48;10.03;9.85;9.87;10.16;9.6;10.04;10.98;12.39;15.72;14.62;9.24;9.38;10.17;10.59;9.21;9.44;9.28;9.24;9.54;9.32;9.22;9.57;9.72;8.7;8.56;8.34;8.23;8.8;9.34;9.86;9.51;10.29;10.96;11.95;12.59;10.86;11.12;13.82;14.43;15.91;17.54;14.67;14.44;14.04;14.25;14.1;14.36;14.0;15.36;10.09;10.74;10.7;11.03;11.12;11.61;12.28;11.61;13.76;11.35;12.31;12.86;12.34;15.78;16.24;16.76;16.86;18.07;19.16;21.07;22.53;24.29;25.15;23.99;22.93;24.04;28.54;28.14;26.87;28.85;30.6;28.82;21.88;33.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;. 13;15;9;10;5;9;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;7;13;10;5;10;4;8 12;14;8;9;4;8;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;6;12;9;4;9;4;8 12;14;8;9;4;8;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;6;12;9;4;9;4;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:TYR.7-.;6JI6_A:TRP.8-.;6JI6_A:ILE.10-.;6JI6_A:LYS.11-.;6JI6_A:GLY.12-.;6JI6_A:LEU.13-.;6JI6_A:GLY.38-.;6JI6_A:TRP.41-.;6JI6_A:ARG.42-.;6JI6_A:LYS.45-.;6JI6_A:PHE.46-.;6JI6_A:PHE.52-.;6JI6_A:PRO.53-.;6JI6_A:ASN.54-.;6JI6_A:LEU.55-.;6JI6_A:PRO.56-.;6JI6_A:TYR.57-.;6JI6_A:THR.66-.;6JI6_A:GLN.67-.;6JI6_A:SER.68-.;6JI6_A:MET.69-.;6JI6_A:ALA.70-.;6JI6_A:ILE.71-.;6JI6_A:LEU.100-.;6JI6_A:SER.107-.;6JI6_A:TYR.111-.;6JI6_A:GLN.204-.;6JI6_A:GLY.205-.;6JI6_A:GLN.207-.;6JI6_F:ACT..-.;6JI6_H:TRS..-. 0.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.87;9.86;9.85;9.94;10.26;10.06;10.69;11.85;13.48;12.23;13.35;12.78;12.11;14.29;18.2;13.15;14.05;15.2;16.8;16.77 9.869999885559082;9.860000610351562;9.850000381469727;9.9399995803833;10.260000228881836;10.0600004196167;10.690000534057617;11.850000381469727;13.479999542236328;12.229999542236328;13.350000381469727;12.779999732971191;12.110000610351562;14.289999961853027;18.200000762939453;13.15000057220459;14.050000190734863;15.199999809265137;16.799999237060547;16.770000457763672 10.110000610351562;10.045000076293945;9.964999675750732;9.869999885559082;9.924999713897705;10.25;10.164999961853027;10.289999961853027;11.239999771118164;10.65000057220459;10.800000190734863;11.200000286102295;11.239999771118164;10.61500072479248;10.739999771118164;11.850000381469727;12.125000476837158;12.384999752044678;12.9399995803833;12.229999542236328 False 20.0 20.0 0.0 0.1940939426422119 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_B 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__1.A_2.A__2.B_2.F_2.H 6ji6 1 artifact 40 26 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B;2.F;2.H A;A;A 2;3;4 6ji6__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -22.873900000000003;-13.038599999999999;8.932649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 18 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_125_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_13_type:hydrophobic_contacts;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_104_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 226;226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.H;2.F;2.I;1.I A;A;A;A 4;3;5;5 2.A_55_53;2.A_54_52;2.A_13_11;2.A_104_102;2.A_68_66;2.A_67_65;2.A_45_43;2.A_69_67;1.A_125_123;1.A_101_99 1.A_97_95;1.A_98_96;1.A_101_99;1.A_125_123;2.A_7_5;2.A_8_6;2.A_10_8;2.A_13_11;2.A_41_39;2.A_45_43;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_66_64;2.A_67_65;2.A_68_66;2.A_69_67;2.A_104_102;2.A_111_109 15.0 0.71 18.0 1.21 23.0 ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.89', '0.31'] ['3.01', '2.34'] ['117.58', '120.86'] ['HSG', 'SG2', 'SG2', 'CB2', 'HB22'] ['0.81', '2.27', '3.05', '2.20', '2.01'] ['0.80', '0.55', '0.44', '0.54', '0.43'] ['1', '7', '14', '8', '16'] Some GSH -785455 182 6JI6__D__GSH 0.921 0.185 32.92 1.0 20.0 1.0 A 303.0 D 2.0 . True 0.06;0.071;0.069;0.075;0.072;0.109;0.087;0.069;0.095;0.191 -0.896;-0.466;-0.656;-0.419;-0.06;0.393;-0.556;-0.38;-0.422;nan 0.958;0.941;0.967;0.945;0.946;0.881;0.928;0.936;0.944;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.85;12.26;13.16;13.9;12.42;12.98;13.95;15.53;15.47;13.66;14.14;14.11;13.97;15.73;17.93;20.22;20.44;12.43;12.31;12.43;13.08;12.37;12.76;12.7;13.63;14.17;14.63;15.04;12.47;12.86;13.34;14.39;12.62;12.58;12.97;12.59;14.6;16.33;17.59;17.01;16.46;18.78;19.29;21.45;20.59;21.93;22.36;23.67;25.12;25.17;24.07;25.87;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;15.43;15.46;14.7;14.56;15.8;16.21;15.43;13.74;13.54;13.18;12.52;14.43;15.41;16.66;18.29;20.33;32.62;32.02;32.29;30.95;31.64;31.05;30.69;30.02;29.53;28.84;29.04;32.55;34.24;25.83;20.76;35.07;37.89;38.9;39.02;38.18 [False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;. 10;9;12;9;7;11;10;8;10;20 9;8;11;8;6;10;9;7;9;20 9;8;11;8;6;10;9;7;9;20 A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True 6JI6_A:GLU.134-.;6JI6_A:ASP.135-.;6JI6_A:ARG.136-.;6JI6_A:LEU.137-.;6JI6_A:CYS.138-.;6JI6_A:HIS.139-.;6JI6_A:LYS.140-.;6JI6_A:PRO.174-.;6JI6_A:LYS.175-.;6JI6_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 43.58;42.41;44.39;45.4;46.85;39.89;36.6;32.77;32.39;27.88;26.58;26.0;26.46;26.3;23.28;26.54;27.0;28.08;28.06;28.02 43.58000183105469;42.40999984741211;44.38999938964844;45.400001525878906;46.849998474121094;39.88999938964844;36.599998474121094;32.77000045776367;32.38999938964844;27.8799991607666;26.579999923706055;26.0;26.459999084472656;26.299999237060547;23.280000686645508;26.540000915527344;27.0;28.079999923706055;28.059999465942383;28.020000457763672 31.049999237060547;29.77500057220459;27.229999542236328;26.3799991607666;28.359999656677246;30.020000457763672;28.940000534057617;27.949999809265137;28.079999923706055;26.579999923706055;26.149999618530273;26.3799991607666;26.299999237060547;25.934999465942383;26.0;26.0;26.149999618530273;26.5;26.5;26.459999084472656 False 20.0 20.0 0.0 0.0769209861755371 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_D 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__1.A__1.D_1.E 6ji6 1 artifact 17 10 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.D;1.E A;A 2;2 6ji6__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -32.1051;11.93515;-0.036250000000000074 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 4 3 1.A_175_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_175_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_139_type:water_bridges__donortype:Nam__acceptortype:Nar__protisdon:False 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.I;1.E A;A 5;2 1.A_139_137;1.A_175_173 1.A_137_135;1.A_138_136;1.A_139_137;1.A_175_173 14.0 0.72 18.0 0.76 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '367', '3406', '3314'] ['88.28', '93.37', '43.71', '96.10', '96.04'] ['28.70', '26.63', '33.38', '52.79', '52.52'] ['15.46', '3.37', '1.01', '0.10', '0.14'] ['0.00', '0.15', '4.90', '3.85', '4.74'] ['119.69', '-62.09', '-83.74', '-14.04', '165.85'] ['O11'] ['2.48'] ['0.40'] ['17'] Pass GSH -785456 183 6JI6__E__GSH 0.897 0.191 32.06 1.0 20.0 1.0 A 304.0 E 2.0 . True 0.06;0.075;0.072;0.109;0.087;0.089;0.087;0.079;0.08;0.06;0.063;0.065;0.069;0.095;0.053;0.056;0.07;0.063;0.106;0.124;0.185 -0.896;-0.419;-0.06;0.393;-0.556;0.126;0.197;-0.053;-0.307;-0.66;-0.473;-0.517;-0.38;-0.422;-1.081;-0.901;-0.123;-0.581;-0.238;0.296;nan 0.958;0.945;0.946;0.881;0.928;0.944;0.925;0.949;0.926;0.96;0.96;0.949;0.936;0.944;0.972;0.974;0.975;0.957;0.909;0.879;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.85;12.26;13.16;13.9;12.42;12.98;13.95;15.53;15.47;12.47;12.86;13.34;14.39;12.62;12.58;12.97;12.59;14.6;16.33;17.59;17.01;16.46;18.78;19.29;21.45;20.59;21.93;22.36;23.67;25.12;25.17;24.07;25.87;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;15.89;16.25;14.4;13.66;16.84;19.43;17.76;13.86;13.08;12.32;12.03;13.71;15.01;15.46;16.12;16.42;17.79;17.38;20.33;13.27;14.15;14.56;14.72;16.4;18.17;17.97;20.08;19.46;21.53;22.34;23.44;16.57;17.58;17.89;20.06;19.13;18.83;19.62;22.04;17.01;17.63;17.21;18.45;18.63;15.95;15.48;15.25;15.09;15.24;14.84;14.87;13.88;14.59;13.9;13.95;15.43;15.46;14.7;14.56;15.8;16.21;15.43;13.74;13.54;13.18;12.52;14.43;15.41;16.66;18.29;20.33;12.11;11.78;11.73;11.62;11.59;11.72;12.25;11.73;12.46;12.8;12.71;13.0;13.52;13.67;14.01;12.93;13.12;12.73;13.44;13.29;14.36;12.35;11.93;12.44;11.87;12.05;12.09;12.3;12.38;12.28;12.01;12.21;14.55;14.96;14.78;14.74;15.48;16.73;18.38;19.29;21.03;15.18;16.27;16.29;17.84;19.33;22.22;24.76;27.52;28.65;27.77;29.75;43.58;42.41;44.39;45.4;46.85;39.89;36.6;32.77;32.39;27.88;26.58;26.0;26.46;26.3;23.28;26.54;27.0;28.08;28.06;28.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;7;11;10;8;13;5;9;9;6;12;8;10;9;8;7;12;10;12;20 9;8;6;10;9;7;12;4;8;8;5;11;7;9;8;7;6;11;9;11;20 9;8;6;10;9;7;12;4;8;8;5;11;7;9;8;7;6;11;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:GLU.134-.;6JI6_A:LEU.137-.;6JI6_A:CYS.138-.;6JI6_A:HIS.139-.;6JI6_A:LYS.140-.;6JI6_A:THR.141-.;6JI6_A:TYR.142-.;6JI6_A:GLY.145-.;6JI6_A:ASP.146-.;6JI6_A:ASP.171-.;6JI6_A:ALA.172-.;6JI6_A:PHE.173-.;6JI6_A:PRO.174-.;6JI6_A:LYS.175-.;6JI6_A:LEU.176-.;6JI6_A:VAL.177-.;6JI6_A:CYS.178-.;6JI6_A:PHE.179-.;6JI6_A:LYS.181-.;6JI6_A:ARG.182-.;6JI6_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 32.62;32.02;32.29;30.95;31.64;31.05;30.69;30.02;29.53;28.84;29.04;32.55;34.24;25.83;20.76;35.07;37.89;38.9;39.02;38.18 32.619998931884766;32.02000045776367;32.290000915527344;30.94999885559082;31.64000129699707;31.049999237060547;30.690000534057617;30.020000457763672;29.530000686645508;28.84000015258789;29.040000915527344;32.54999923706055;34.2400016784668;25.829999923706055;20.760000228881836;35.06999969482422;37.88999938964844;38.900001525878906;39.02000045776367;38.18000030517578 29.530000686645508;27.824999809265137;25.829999923706055;21.389999389648438;23.684999465942383;24.81999969482422;28.359999656677246;25.93000030517578;23.684999465942383;27.770000457763672;22.869998931884766;23.670000076293945;25.170000076293945;20.760000228881836;20.19499969482422;21.6899995803833;22.144999504089355;20.329999923706055;18.290000915527344;21.6899995803833 False 20.0 20.0 0.0 0.1310141086578369 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_E 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__1.A__1.D_1.E 6ji6 1 artifact 17 10 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.D;1.E A;A 2;2 6ji6__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -32.19969999999999;9.1819;-7.631950000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 13 7 1.A_175_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_174_type:hydrophobic_contacts;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_139_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.D;1.I A;A 2;5 1.A_182_180;1.A_139_137;1.A_175_173;1.A_174_172 1.A_134_132;1.A_137_135;1.A_138_136;1.A_139_137;1.A_140_138;1.A_141_139;1.A_174_172;1.A_175_173;1.A_176_174;1.A_177_175;1.A_178_176;1.A_179_177;1.A_182_180 14.0 0.77 18.0 1.88 23.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'C3,CA3,N3,C2'] ['89', '89', '843'] ['99.32', '96.77', '46.10'] ['33.69', '35.04', '19.27'] ['19.46', '18.21', '0.27'] ['0.00', '0.00', '4.39'] ['165.33', '-16.54', '134.69'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['2669', '471', '3515', '34'] ['122.02', '115.83', '120.45', '114.19'] ['1.83', '1.73', '2.10', '1.12'] ['0.31', '0.31', '0.02', '4.45'] ['-2.79', '2.10', '-2.16', '-6.72'] ['116.91', '119.48', '115.91', '106.64'] Pass GSH -785457 184 6JI6__D__GSH 0.921 0.185 32.92 1.0 20.0 1.0 A 303.0 D 2.0 . True 0.06;0.071;0.069;0.075;0.072;0.109;0.087;0.069;0.095;0.191 -0.896;-0.466;-0.656;-0.419;-0.06;0.393;-0.556;-0.38;-0.422;nan 0.958;0.941;0.967;0.945;0.946;0.881;0.928;0.936;0.944;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.85;12.26;13.16;13.9;12.42;12.98;13.95;15.53;15.47;13.66;14.14;14.11;13.97;15.73;17.93;20.22;20.44;12.43;12.31;12.43;13.08;12.37;12.76;12.7;13.63;14.17;14.63;15.04;12.47;12.86;13.34;14.39;12.62;12.58;12.97;12.59;14.6;16.33;17.59;17.01;16.46;18.78;19.29;21.45;20.59;21.93;22.36;23.67;25.12;25.17;24.07;25.87;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;15.43;15.46;14.7;14.56;15.8;16.21;15.43;13.74;13.54;13.18;12.52;14.43;15.41;16.66;18.29;20.33;32.62;32.02;32.29;30.95;31.64;31.05;30.69;30.02;29.53;28.84;29.04;32.55;34.24;25.83;20.76;35.07;37.89;38.9;39.02;38.18 [False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;. 10;9;12;9;7;11;10;8;10;20 9;8;11;8;6;10;9;7;9;20 9;8;11;8;6;10;9;7;9;20 A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True 6JI6_A:GLU.134-.;6JI6_A:ASP.135-.;6JI6_A:ARG.136-.;6JI6_A:LEU.137-.;6JI6_A:CYS.138-.;6JI6_A:HIS.139-.;6JI6_A:LYS.140-.;6JI6_A:PRO.174-.;6JI6_A:LYS.175-.;6JI6_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 43.58;42.41;44.39;45.4;46.85;39.89;36.6;32.77;32.39;27.88;26.58;26.0;26.46;26.3;23.28;26.54;27.0;28.08;28.06;28.02 43.58000183105469;42.40999984741211;44.38999938964844;45.400001525878906;46.849998474121094;39.88999938964844;36.599998474121094;32.77000045776367;32.38999938964844;27.8799991607666;26.579999923706055;26.0;26.459999084472656;26.299999237060547;23.280000686645508;26.540000915527344;27.0;28.079999923706055;28.059999465942383;28.020000457763672 31.049999237060547;29.77500057220459;27.229999542236328;26.3799991607666;28.359999656677246;30.020000457763672;28.940000534057617;27.949999809265137;28.079999923706055;26.579999923706055;26.149999618530273;26.3799991607666;26.299999237060547;25.934999465942383;26.0;26.0;26.149999618530273;26.5;26.5;26.459999084472656 False 20.0 20.0 0.0 0.0769209861755371 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_D 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__2.A__2.D_2.E 6ji6 1 artifact 17 11 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.D;2.E A;A 2;2 6ji6__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 11.93515;-32.1051;0.036250000000000074 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 4 3 2.A_175_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_175_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_139_type:water_bridges__donortype:Nam__acceptortype:N2__protisdon:False 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.E;2.I A;A 2;5 2.A_175_173;2.A_139_137 2.A_137_135;2.A_138_136;2.A_139_137;2.A_175_173 14.0 0.72 18.0 0.76 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '367', '3406', '3314'] ['88.28', '93.37', '43.71', '96.10', '96.04'] ['28.70', '26.63', '33.38', '52.79', '52.52'] ['15.46', '3.37', '1.01', '0.10', '0.14'] ['0.00', '0.15', '4.90', '3.85', '4.74'] ['119.69', '-62.09', '-83.74', '-14.04', '165.85'] ['O11'] ['2.48'] ['0.40'] ['17'] Pass GSH -785458 185 6JI6__E__GSH 0.897 0.191 32.06 1.0 20.0 1.0 A 304.0 E 2.0 . True 0.06;0.075;0.072;0.109;0.087;0.089;0.087;0.079;0.08;0.06;0.063;0.065;0.069;0.095;0.053;0.056;0.07;0.063;0.106;0.124;0.185 -0.896;-0.419;-0.06;0.393;-0.556;0.126;0.197;-0.053;-0.307;-0.66;-0.473;-0.517;-0.38;-0.422;-1.081;-0.901;-0.123;-0.581;-0.238;0.296;nan 0.958;0.945;0.946;0.881;0.928;0.944;0.925;0.949;0.926;0.96;0.96;0.949;0.936;0.944;0.972;0.974;0.975;0.957;0.909;0.879;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.85;12.26;13.16;13.9;12.42;12.98;13.95;15.53;15.47;12.47;12.86;13.34;14.39;12.62;12.58;12.97;12.59;14.6;16.33;17.59;17.01;16.46;18.78;19.29;21.45;20.59;21.93;22.36;23.67;25.12;25.17;24.07;25.87;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;15.89;16.25;14.4;13.66;16.84;19.43;17.76;13.86;13.08;12.32;12.03;13.71;15.01;15.46;16.12;16.42;17.79;17.38;20.33;13.27;14.15;14.56;14.72;16.4;18.17;17.97;20.08;19.46;21.53;22.34;23.44;16.57;17.58;17.89;20.06;19.13;18.83;19.62;22.04;17.01;17.63;17.21;18.45;18.63;15.95;15.48;15.25;15.09;15.24;14.84;14.87;13.88;14.59;13.9;13.95;15.43;15.46;14.7;14.56;15.8;16.21;15.43;13.74;13.54;13.18;12.52;14.43;15.41;16.66;18.29;20.33;12.11;11.78;11.73;11.62;11.59;11.72;12.25;11.73;12.46;12.8;12.71;13.0;13.52;13.67;14.01;12.93;13.12;12.73;13.44;13.29;14.36;12.35;11.93;12.44;11.87;12.05;12.09;12.3;12.38;12.28;12.01;12.21;14.55;14.96;14.78;14.74;15.48;16.73;18.38;19.29;21.03;15.18;16.27;16.29;17.84;19.33;22.22;24.76;27.52;28.65;27.77;29.75;43.58;42.41;44.39;45.4;46.85;39.89;36.6;32.77;32.39;27.88;26.58;26.0;26.46;26.3;23.28;26.54;27.0;28.08;28.06;28.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;7;11;10;8;13;5;9;9;6;12;8;10;9;8;7;12;10;12;20 9;8;6;10;9;7;12;4;8;8;5;11;7;9;8;7;6;11;9;11;20 9;8;6;10;9;7;12;4;8;8;5;11;7;9;8;7;6;11;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:GLU.134-.;6JI6_A:LEU.137-.;6JI6_A:CYS.138-.;6JI6_A:HIS.139-.;6JI6_A:LYS.140-.;6JI6_A:THR.141-.;6JI6_A:TYR.142-.;6JI6_A:GLY.145-.;6JI6_A:ASP.146-.;6JI6_A:ASP.171-.;6JI6_A:ALA.172-.;6JI6_A:PHE.173-.;6JI6_A:PRO.174-.;6JI6_A:LYS.175-.;6JI6_A:LEU.176-.;6JI6_A:VAL.177-.;6JI6_A:CYS.178-.;6JI6_A:PHE.179-.;6JI6_A:LYS.181-.;6JI6_A:ARG.182-.;6JI6_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 32.62;32.02;32.29;30.95;31.64;31.05;30.69;30.02;29.53;28.84;29.04;32.55;34.24;25.83;20.76;35.07;37.89;38.9;39.02;38.18 32.619998931884766;32.02000045776367;32.290000915527344;30.94999885559082;31.64000129699707;31.049999237060547;30.690000534057617;30.020000457763672;29.530000686645508;28.84000015258789;29.040000915527344;32.54999923706055;34.2400016784668;25.829999923706055;20.760000228881836;35.06999969482422;37.88999938964844;38.900001525878906;39.02000045776367;38.18000030517578 29.530000686645508;27.824999809265137;25.829999923706055;21.389999389648438;23.684999465942383;24.81999969482422;28.359999656677246;25.93000030517578;23.684999465942383;27.770000457763672;22.869998931884766;23.670000076293945;25.170000076293945;20.760000228881836;20.19499969482422;21.6899995803833;22.144999504089355;20.329999923706055;18.290000915527344;21.6899995803833 False 20.0 20.0 0.0 0.1310141086578369 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_E 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__2.A__2.D_2.E 6ji6 1 artifact 17 11 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.D;2.E A;A 2;2 6ji6__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 9.1819;-32.19969999999999;7.631950000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 13 8 2.A_175_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_174_type:hydrophobic_contacts;2.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_182_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;2.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_139_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_141_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.I;2.D A;A 5;2 2.A_174_172;2.A_182_180;2.A_141_139;2.A_175_173;2.A_139_137 2.A_134_132;2.A_137_135;2.A_138_136;2.A_139_137;2.A_140_138;2.A_141_139;2.A_174_172;2.A_175_173;2.A_176_174;2.A_177_175;2.A_178_176;2.A_179_177;2.A_182_180 14.0 0.77 18.0 1.88 23.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'C3,CA3,N3,C2'] ['89', '89', '843'] ['99.32', '96.77', '46.10'] ['33.69', '35.04', '19.27'] ['19.46', '18.21', '0.27'] ['0.00', '0.00', '4.39'] ['165.33', '-16.54', '134.69'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['2669', '471', '3515', '34'] ['122.02', '115.83', '120.45', '114.19'] ['1.83', '1.73', '2.10', '1.12'] ['0.31', '0.31', '0.02', '4.45'] ['-2.79', '2.10', '-2.16', '-6.72'] ['116.91', '119.48', '115.91', '106.64'] Pass GSH -785459 186 6JI6__C__GSH 0.929 0.131 29.5 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.093;0.058;0.072;0.075;0.175;0.074;0.095;0.103;0.084;0.065;0.069;0.087;0.068;0.079;0.079;0.08;0.12;0.069 0.243;-0.497;-0.06;-0.247;0.918;-0.68;-0.206;-0.231;-0.139;-0.72;-0.656;-0.556;-0.63;-0.257;-0.053;-0.307;0.609;-0.35 0.962;0.967;0.97;0.949;0.885;0.964;0.957;0.913;0.965;0.969;0.967;0.928;0.958;0.938;0.949;0.926;0.891;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.61;12.96;13.1;12.35;13.59;14.1;15.07;16.94;14.06;14.63;14.44;13.78;15.64;17.01;13.51;13.64;14.11;13.29;13.3;13.39;13.52;14.37;15.86;14.58;14.63;18.73;21.74;25.26;27.6;29.59;13.25;13.06;11.89;11.18;13.4;14.38;15.2;15.77;17.41;11.55;11.18;11.3;10.74;12.13;12.87;12.96;13.78;14.89;14.88;15.34;11.7;11.95;11.36;10.49;14.25;15.4;17.55;19.23;18.37;10.85;10.76;10.02;10.48;10.94;11.43;10.82;11.71;9.49;9.67;9.12;8.9;10.36;10.85;11.22;10.79;12.43;12.31;12.43;13.08;12.37;12.76;12.7;13.63;14.17;14.63;15.04;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;11.58;11.46;11.77;12.32;11.0;10.85;11.01;11.22;12.31;13.87;14.04;16.74;14.66;15.83;16.81;16.43;13.27;14.15;14.56;14.72;16.4;18.17;17.97;20.08;19.46;21.53;22.34;23.44;17.57;16.92;15.35;14.57;19.78;22.41;23.65;24.26;23.56;24.6;11.08;10.48;10.29;10.39;10.12;9.8;10.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;8;10;10;12;10;9;9;12;10;9;9;5;9;11;8 4;4;6;7;9;9;11;9;8;8;11;9;8;8;4;8;10;7 4;4;6;7;9;9;11;9;8;8;11;9;8;8;4;8;10;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:GLY.83-.;6JI6_A:GLY.84-.;6JI6_A:CYS.85-.;6JI6_A:PRO.86-.;6JI6_A:LYS.87-.;6JI6_A:GLU.88-.;6JI6_A:ARG.89-.;6JI6_A:GLU.91-.;6JI6_A:ILE.92-.;6JI6_A:LEU.95-.;6JI6_A:ARG.136-.;6JI6_A:LYS.140-.;6JI6_A:LEU.143-.;6JI6_A:ASN.144-.;6JI6_A:GLY.145-.;6JI6_A:ASP.146-.;6JI6_A:HIS.147-.;6JI6_A:THR.149-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.81;25.2;26.62;26.83;28.7;25.5;26.01;25.74;26.65;25.84;25.0;30.1;31.72;21.7;18.27;33.55;37.06;40.67;45.65;45.35 23.809999465942383;25.200000762939453;26.6200008392334;26.829999923706055;28.700000762939453;25.5;26.010000228881836;25.740001678466797;26.649999618530273;25.84000015258789;25.0;30.100000381469727;31.720001220703125;21.700000762939453;18.270000457763672;33.54999923706055;37.060001373291016;40.66999816894531;45.64999771118164;45.349998474121094 16.77500057220459;18.369998931884766;19.23000144958496;18.479999542236328;25.350000381469727;21.740001678466797;21.740001678466797;21.720001220703125;18.73000144958496;23.809999465942383;23.875;25.260000228881836;25.790000915527344;22.389999389648438;17.210000038146973;26.649999618530273;30.100000381469727;30.100000381469727;30.910000801086426;29.59000015258789 False 20.0 20.0 0.0 0.1143989562988281 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_C 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__1.A__1.C 6ji6 1 artifact 10 5 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.C A 2 6ji6__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -10.2499;9.139299999999999;3.7673500000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 10 5 1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_144_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_87_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.I A 5 1.A_87_85;1.A_144_142;1.A_91_89;1.A_88_86 1.A_83_81;1.A_84_82;1.A_85_83;1.A_86_84;1.A_87_85;1.A_88_86;1.A_91_89;1.A_136_134;1.A_144_142;1.A_145_143 14.0 0.76 18.0 0.99 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['82.05', '82.07'] ['13.34', '13.88'] ['4.52', '2.88'] ['0.35', '0.70'] ['-96.98', '83.10'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.21'] ['-2.95'] ['110.88'] Pass GSH -785461 188 6JI6__C__GSH 0.929 0.131 29.5 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.093;0.058;0.072;0.075;0.175;0.074;0.095;0.103;0.084;0.065;0.069;0.087;0.068;0.079;0.079;0.08;0.12;0.069 0.243;-0.497;-0.06;-0.247;0.918;-0.68;-0.206;-0.231;-0.139;-0.72;-0.656;-0.556;-0.63;-0.257;-0.053;-0.307;0.609;-0.35 0.962;0.967;0.97;0.949;0.885;0.964;0.957;0.913;0.965;0.969;0.967;0.928;0.958;0.938;0.949;0.926;0.891;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.61;12.96;13.1;12.35;13.59;14.1;15.07;16.94;14.06;14.63;14.44;13.78;15.64;17.01;13.51;13.64;14.11;13.29;13.3;13.39;13.52;14.37;15.86;14.58;14.63;18.73;21.74;25.26;27.6;29.59;13.25;13.06;11.89;11.18;13.4;14.38;15.2;15.77;17.41;11.55;11.18;11.3;10.74;12.13;12.87;12.96;13.78;14.89;14.88;15.34;11.7;11.95;11.36;10.49;14.25;15.4;17.55;19.23;18.37;10.85;10.76;10.02;10.48;10.94;11.43;10.82;11.71;9.49;9.67;9.12;8.9;10.36;10.85;11.22;10.79;12.43;12.31;12.43;13.08;12.37;12.76;12.7;13.63;14.17;14.63;15.04;19.66;18.24;17.47;18.76;17.68;17.58;18.48;19.23;19.51;11.58;11.46;11.77;12.32;11.0;10.85;11.01;11.22;12.31;13.87;14.04;16.74;14.66;15.83;16.81;16.43;13.27;14.15;14.56;14.72;16.4;18.17;17.97;20.08;19.46;21.53;22.34;23.44;17.57;16.92;15.35;14.57;19.78;22.41;23.65;24.26;23.56;24.6;11.08;10.48;10.29;10.39;10.12;9.8;10.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;8;10;10;12;10;9;9;12;10;9;9;5;9;11;8 4;4;6;7;9;9;11;9;8;8;11;9;8;8;4;8;10;7 4;4;6;7;9;9;11;9;8;8;11;9;8;8;4;8;10;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6JI6_A:GLY.83-.;6JI6_A:GLY.84-.;6JI6_A:CYS.85-.;6JI6_A:PRO.86-.;6JI6_A:LYS.87-.;6JI6_A:GLU.88-.;6JI6_A:ARG.89-.;6JI6_A:GLU.91-.;6JI6_A:ILE.92-.;6JI6_A:LEU.95-.;6JI6_A:ARG.136-.;6JI6_A:LYS.140-.;6JI6_A:LEU.143-.;6JI6_A:ASN.144-.;6JI6_A:GLY.145-.;6JI6_A:ASP.146-.;6JI6_A:HIS.147-.;6JI6_A:THR.149-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.81;25.2;26.62;26.83;28.7;25.5;26.01;25.74;26.65;25.84;25.0;30.1;31.72;21.7;18.27;33.55;37.06;40.67;45.65;45.35 23.809999465942383;25.200000762939453;26.6200008392334;26.829999923706055;28.700000762939453;25.5;26.010000228881836;25.740001678466797;26.649999618530273;25.84000015258789;25.0;30.100000381469727;31.720001220703125;21.700000762939453;18.270000457763672;33.54999923706055;37.060001373291016;40.66999816894531;45.64999771118164;45.349998474121094 16.77500057220459;18.369998931884766;19.23000144958496;18.479999542236328;25.350000381469727;21.740001678466797;21.740001678466797;21.720001220703125;18.73000144958496;23.809999465942383;23.875;25.260000228881836;25.790000915527344;22.389999389648438;17.210000038146973;26.649999618530273;30.100000381469727;30.100000381469727;30.910000801086426;29.59000015258789 False 20.0 20.0 0.0 0.1143989562988281 0.869464635848999 1.5 0.2237 0.1908 5.28 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.04 0.47 2279.0 1.282719611684526 17.79199473403597 14.630000114440918 1.5 1.5 2.6 6JI6 True 0.0329 False True 6JI6_GSH_C 6ji6 2019-02-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 6ji6__1__2.A__2.C 6ji6 1 artifact 10 4 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.C A 2 6ji6__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 9.139299999999999;-10.2499;-3.7673500000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 10 4 2.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_144_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_87_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.A A 1 226 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.I A 5 2.A_144_142;2.A_87_85;2.A_91_89 2.A_83_81;2.A_84_82;2.A_85_83;2.A_86_84;2.A_87_85;2.A_88_86;2.A_91_89;2.A_136_134;2.A_144_142;2.A_145_143 14.0 0.76 18.0 0.99 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['82.05', '82.07'] ['13.34', '13.88'] ['4.52', '2.88'] ['0.35', '0.70'] ['-96.98', '83.10'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.21'] ['-2.95'] ['110.88'] Pass GSH -786069 10 1TYP__E__GSH 0.929 0.172 29.41 1.0 19.0 1.0 A 495.0 E 4.0 . True 0.122;0.136;0.137;0.116;0.117;0.131;0.104;0.123;0.147;0.122;0.09;0.102;0.124;0.105;0.104;0.108;0.115;0.108;0.094;0.099;0.141;0.128;0.1;0.075;0.099;0.097;0.093;0.232;0.059;0.088;0.099;0.106;0.108;0.079;0.121;0.1;0.118;0.171;0.108;0.106;0.077;0.106;0.165;0.108;0.246;0.259;0.687 -0.764;-0.438;-0.542;-0.672;-0.66;-1.021;-1.323;-0.751;-0.655;-0.891;-0.977;-0.836;-0.558;-1.207;-1.127;-0.811;-1.084;-0.969;-1.446;-1.301;-0.63;-0.758;-1.072;-1.345;-1.385;-1.219;-1.13;0.205;-1.697;-1.52;-0.871;-1.194;-1.07;-1.341;-0.853;-1.036;-1.17;-0.589;-1.3;-0.842;-1.343;-1.073;-0.648;nan;nan;nan;nan 0.986;0.985;0.968;0.983;0.993;0.985;0.983;0.983;0.955;0.976;0.986;0.983;0.991;0.972;0.978;0.991;0.973;0.984;0.985;0.976;0.936;0.985;0.983;0.991;0.979;0.977;0.979;0.918;0.99;0.989;0.985;0.989;0.978;0.993;0.987;0.967;0.981;0.925;0.972;0.965;0.981;0.981;0.939;0.987;0.894;0.886;0.72 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.34;3.0;4.48;5.84;3.0;3.0;3.45;5.42;8.32;3.0;3.0;4.26;4.17;4.11;4.13;3.0;3.0;7.71;11.91;3.6;3.0;3.0;3.0;3.0;6.57;6.83;3.0;9.86;10.3;15.87;7.66;6.44;6.24;6.25;6.48;6.24;4.16;9.54;9.97;13.71;4.36;4.65;7.5;10.17;3.0;12.15;11.18;14.0;17.42;10.65;14.01;16.64;12.39;13.67;11.34;13.89;13.4;11.32;16.52;12.76;10.96;11.18;13.69;17.95;20.58;25.92;13.93;4.58;3.0;4.62;5.91;3.0;3.16;4.33;5.9;5.52;4.03;4.02;6.65;5.22;13.65;3.0;3.0;5.42;7.63;3.0;3.73;3.0;5.36;3.59;6.21;7.31;3.0;5.76;9.16;8.23;6.86;7.38;7.92;8.54;8.68;11.54;7.52;4.51;9.28;14.05;6.46;3.66;3.33;8.42;6.77;5.12;7.39;7.12;3.96;6.7;3.0;6.64;9.11;9.0;9.13;9.0;13.04;9.76;12.78;14.17;16.2;16.38;10.24;6.63;5.48;9.46;9.02;9.5;11.76;8.24;17.75;18.28;19.87;18.1;19.24;23.25;23.82;15.55;5.32;4.96;6.55;5.25;3.08;3.0;3.66;6.72;5.6;4.25;3.02;5.92;3.0;6.29;8.43;4.51;5.62;7.86;3.73;3.98;3.0;8.05;7.79;3.43;3.0;3.0;4.88;5.75;4.67;5.54;8.61;6.28;6.82;8.21;10.07;12.56;10.09;12.95;15.96;9.51;18.2;32.82;33.25;29.55;28.45;37.97;39.11;35.22;32.68;10.27;9.09;8.8;9.94;7.44;8.8;9.71;4.88;3.0;4.66;3.0;4.92;3.0;3.58;4.0;6.32;3.0;3.46;3.93;3.0;3.39;3.0;4.73;3.0;3.0;3.0;3.0;4.41;4.51;3.38;5.32;3.08;8.32;4.18;5.66;5.69;7.21;8.03;5.76;8.39;6.67;8.65;5.84;3.0;3.29;3.97;5.6;6.36;6.09;5.04;5.25;5.94;7.0;8.07;3.03;8.12;11.17;10.76;10.31;11.41;10.47;17.28;19.34;16.1;18.27;9.59;12.44;11.42;12.94;13.96;23.73;27.41;30.9;31.09;11.18;9.3;12.38;12.55;9.62;7.0;15.59;9.25;13.61;12.14;13.56;12.72;10.89;14.65;13.45;15.23;16.04;20.08;15.41;20.94;17.39;16.4;14.78;14.94;21.11;20.06;24.38;25.41;18.39;19.41;18.74;20.96;23.26;34.18;42.6;47.69;46.25;43.68;45.34;3.69;3.0;5.31;4.29;6.11;7.08;10.22;5.96;3.32;6.03;3.6;5.55;3.0;3.0;3.0;6.49;8.48;6.92;7.68;7.08;9.29;5.87;6.79;4.09;3.0;5.51;4.63;6.54;6.4;6.69;6.05;7.86;3.01;3.0;3.0;3.0;3.0;6.02;3.61;5.09;3.0;3.0;6.0;3.0;3.0;3.76;7.64;4.88;3.0;3.0;3.0;3.0;6.57;25.01;30.72;27.59;33.75;40.42;46.88;54.04;59.21;62.28;65.0;49.39;51.05;51.93;50.91;47.8;53.63;53.78;54.63;59.3;52.62;47.26;49.98;47.05;41.5;30.47;49.66;50.07;52.9;54.2;54.08;53.35;55.74;57.88;53.43;57.34;59.26;60.5;58.48;56.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;5;7;5;5;9;10;6;15;9;5;5;7;8;9;7;8;8;9;13;9;8;8;6;9;9;7;9;8;9;5;8;11;8;8;7;10;10;9;7;7;9;12;53;10;20;10 5;4;6;4;4;8;9;5;14;8;4;4;6;7;8;6;7;7;8;12;8;7;7;5;8;8;6;8;7;8;4;7;10;7;7;6;9;9;8;6;6;8;11;53;10;19;10 5;4;6;4;4;8;9;5;14;8;4;4;6;7;8;6;7;7;8;12;8;7;7;5;8;8;6;8;7;8;4;7;10;7;7;6;9;9;8;6;6;8;11;53;10;19;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;M;I L;P;L;P;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TYP_A:ALA.12-.;1TYP_A:GLY.13-.;1TYP_A:SER.14-.;1TYP_A:GLY.15-.;1TYP_A:GLY.16-.;1TYP_A:LEU.17-.;1TYP_A:GLU.18-.;1TYP_A:ALA.19-.;1TYP_A:TRP.21-.;1TYP_A:ASN.22-.;1TYP_A:GLY.49-.;1TYP_A:GLY.50-.;1TYP_A:CYS.52-.;1TYP_A:VAL.53-.;1TYP_A:ASN.54-.;1TYP_A:CYS.57-.;1TYP_A:VAL.58-.;1TYP_A:PRO.59-.;1TYP_A:ILE.106-.;1TYP_A:TYR.110-.;1TYP_A:MET.113-.;1TYP_A:THR.335-.;1TYP_A:PRO.336-.;1TYP_A:ALA.338-.;1TYP_A:ILE.339-.;1TYP_A:ASN.340-.;1TYP_B:SER.394-.;1TYP_B:LEU.399-.;1TYP_B:THR.457-.;1TYP_B:ILE.458-.;1TYP_B:GLY.459-.;1TYP_B:VAL.460-.;1TYP_B:HIS.461-.;1TYP_B:PRO.462-.;1TYP_B:THR.463-.;1TYP_B:SER.464-.;1TYP_B:GLU.466-.;1TYP_B:GLU.467-.;1TYP_B:LEU.468-.;1TYP_B:CYS.469-.;1TYP_B:SER.470-.;1TYP_B:MET.471-.;1TYP_B:ARG.472-.;1TYP_C:FAD..-.;1TYP_F:SPD..-.;1TYP_G:GSH..-.;1TYP_H:SPD..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 19.0 19.0 0.0 False 34.14;38.14;38.43;36.72;40.52;36.38;26.29;23.12;24.69;26.8;27.03;25.7;26.45;28.01;26.1;24.63;23.48;24.54;27.63 34.13999938964844;38.13999938964844;38.43000030517578;36.720001220703125;40.52000045776367;36.380001068115234;26.290000915527344;23.1200008392334;24.690000534057617;26.799999237060547;27.030000686645508;25.700000762939453;26.44999885559082;28.010000228881836;26.100000381469727;24.630001068115234;23.479999542236328;24.540000915527344;27.630001068115234 18.80500030517578;15.885000228881836;15.729999542236328;13.449999809265137;19.6200008392334;15.729999542236328;19.6200008392334;18.80500030517578;8.680000305175781;20.510000228881836;9.240000247955322;7.235000133514404;5.875000238418579;8.84000015258789;9.130000114440918;8.28000020980835;7.825000047683716;10.134999752044678;13.375 False 19.0 19.0 0.0 0.3704040050506592 4.659567594528198 2.8 NotAvailable 0.15 7.01 0.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.34 0.21 8136.0 2.1382107563604444 14.63647253173994 10.789999961853027 2.8 1TYP True False False 1TYP_GSH_E 1typ 1992-06-29 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.8 1typ__1__1.A_1.B__1.E_1.F_1.G_1.H 1typ 1 artifact 57 8 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.E;1.F;1.G;1.H A;A;A;A 4;5;4;5 1typ__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 84.58626315789475;42.84552631578947;-7.995947368421053 O=[C]CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[C]=O)C([H])([H])[S] 289.0732415800004 -1.913299999999998 4.0 6.0 0.0 19.0 True GSH:K:SG2;GSH:E:SG2;SPD:L:N1;GSH:G:SG2;SPD:F:N1;GSH:K:C3;SPD:H:N1;SPD:N:N1;GSH:M:C3;GSH:E:C3;GSH:G:C3;GSH:M:SG2 False True True 2 19 3 1.B_470_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_470_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_110_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.O;1.F;1.P;1.G A;A;B;A 6;5;6;4 1.B_470_468;1.A_110_109 1.A_13_12;1.A_14_13;1.A_15_14;1.A_17_16;1.A_18_17;1.A_49_48;1.A_52_51;1.A_53_52;1.A_58_57;1.A_106_105;1.A_110_109;1.A_113_112;1.A_335_334;1.A_336_335;1.A_339_338;1.B_461_459;1.B_466_464;1.B_467_465;1.B_470_468 14.0 0.41 14.0 1.84 16.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['85.54', '53.38'] ['44.45', '9.30'] ['32.68', '33.66'] ['0.00', '0.00'] ['7.79', '-122.65'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'O31,C3,CA3'] ['29', '372', '471', '74'] ['113.84', '113.04', '115.83', '125.42'] ['2.33', '2.23', '1.73', '2.89'] ['2.88', '0.45', '0.10', '1.19'] ['3.99', '-3.61', '2.58', '-2.12'] ['123.14', '104.98', '120.30', '119.28'] Fail GSH -786071 12 1TYP__G__GSH 0.886 0.259 49.9 1.0 19.0 1.0 A 497.0 G 4.0 . True 0.131;0.09;0.124;0.105;0.108;0.115;0.113;0.096;0.107;0.097;0.094;0.084;0.15;0.17;0.099;0.141;0.128;0.099;0.102;0.104;0.141;0.19;0.135;0.232;0.131;0.121;0.235;0.102;0.106;0.108;0.079;0.121;0.1;0.113;0.118;0.171;0.077;0.172;0.246;0.687 -1.021;-0.977;-0.558;-1.207;-0.811;-1.084;-1.311;-1.445;-0.949;-0.895;-1.446;-1.39;-0.524;-0.101;-1.301;-0.63;-0.758;-1.385;-1.279;-1.323;-0.812;0.086;-0.624;0.205;-0.757;-0.901;0.594;-1.279;-1.194;-1.07;-1.341;-0.853;-1.036;-0.875;-1.17;-0.589;-1.343;nan;nan;nan 0.985;0.986;0.991;0.972;0.991;0.973;0.969;0.987;0.979;0.975;0.985;0.98;0.973;0.979;0.976;0.936;0.985;0.979;0.986;0.984;0.978;0.962;0.973;0.918;0.958;0.974;0.886;0.977;0.989;0.978;0.993;0.987;0.967;0.987;0.981;0.925;0.981;0.929;0.894;0.72 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.0;6.57;6.83;3.0;9.86;10.3;15.87;7.66;4.58;3.0;4.62;5.91;5.52;4.03;4.02;6.65;5.22;13.65;3.0;3.0;5.42;7.63;3.0;3.73;3.0;6.86;7.38;7.92;8.54;8.68;11.54;7.52;4.51;9.28;14.05;6.46;3.66;3.33;7.25;7.35;8.92;11.47;6.98;13.12;12.4;11.52;21.57;6.87;5.08;3.65;3.0;3.56;8.79;10.26;8.49;3.76;6.98;9.1;9.95;4.72;3.0;3.4;3.0;7.3;3.0;6.64;9.11;9.0;9.13;9.0;13.04;9.76;9.86;8.51;9.82;10.31;10.67;15.99;19.78;17.84;10.42;13.58;14.64;17.64;18.65;18.01;18.88;16.64;16.07;13.57;13.16;15.77;14.71;25.58;12.78;14.17;16.2;16.38;10.24;6.63;5.48;9.46;9.02;9.5;11.76;8.24;17.75;18.28;19.87;18.1;19.24;23.25;23.82;15.55;5.32;4.96;6.55;5.25;3.08;3.0;3.66;3.98;3.0;8.05;7.79;3.43;3.0;3.0;4.88;4.68;3.38;6.22;8.22;6.76;9.86;12.07;8.79;9.56;3.6;8.85;3.53;3.23;5.95;9.62;4.27;3.0;5.8;7.0;4.81;16.57;12.05;12.85;10.73;9.9;10.07;9.69;7.55;12.07;5.81;11.41;16.12;21.46;23.62;25.2;23.2;28.99;23.92;24.09;25.16;28.11;30.27;24.46;23.06;21.63;32.82;33.25;29.55;28.45;37.97;39.11;35.22;32.68;25.35;21.59;21.36;23.54;21.63;21.1;29.92;21.26;21.46;19.32;21.6;23.29;13.14;13.6;12.39;11.42;9.15;15.74;23.72;29.49;26.27;27.83;39.67;47.43;51.51;51.95;11.52;11.37;10.3;11.59;13.98;13.46;11.31;12.34;10.99;13.98;9.45;3.0;3.39;3.0;4.73;3.0;3.0;3.0;3.0;4.41;4.51;3.38;5.32;3.08;8.32;4.18;5.66;5.69;7.21;8.03;5.76;8.39;6.67;8.65;5.84;3.0;3.29;3.97;5.6;6.36;6.09;5.04;5.25;5.94;7.0;8.07;3.03;8.12;7.75;9.4;10.59;14.12;3.0;11.17;10.76;10.31;11.41;10.47;17.28;19.34;16.1;18.27;9.59;12.44;11.42;12.94;13.96;23.73;27.41;30.9;31.09;13.45;15.23;16.04;20.08;15.41;20.94;34.14;38.14;38.43;36.72;40.52;36.38;26.29;23.12;24.69;26.8;27.03;25.7;26.45;28.01;26.1;24.63;23.48;24.54;27.63;25.01;30.72;27.59;33.75;40.42;46.88;54.04;59.21;62.28;65.0;54.08;53.35;55.74;57.88;53.43;57.34;59.26;60.5;58.48;56.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;7;8;7;8;10;9;6;5;9;9;9;7;13;9;8;9;12;10;12;8;8;9;9;11;9;12;8;11;8;8;7;6;10;10;7;20;10;10 8;4;6;7;6;7;9;8;5;4;8;8;8;6;12;8;7;8;11;9;11;7;7;8;8;10;8;11;7;10;7;7;6;5;9;9;6;19;10;10 8;4;6;7;6;7;9;8;5;4;8;8;8;6;12;8;7;8;11;9;11;7;7;8;8;10;8;11;7;10;7;7;6;5;9;9;6;19;10;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TYP_A:LEU.17-.;1TYP_A:GLY.49-.;1TYP_A:CYS.52-.;1TYP_A:VAL.53-.;1TYP_A:CYS.57-.;1TYP_A:VAL.58-.;1TYP_A:LYS.61-.;1TYP_A:LEU.62-.;1TYP_A:ALA.102-.;1TYP_A:GLY.105-.;1TYP_A:ILE.106-.;1TYP_A:ASN.107-.;1TYP_A:ASP.108-.;1TYP_A:SER.109-.;1TYP_A:TYR.110-.;1TYP_A:MET.113-.;1TYP_A:THR.335-.;1TYP_A:ILE.339-.;1TYP_A:PHE.367-.;1TYP_A:GLU.436-.;1TYP_B:PHE.396-.;1TYP_B:THR.397-.;1TYP_B:PRO.398-.;1TYP_B:LEU.399-.;1TYP_B:MET.400-.;1TYP_B:HIS.401-.;1TYP_B:ASN.402-.;1TYP_B:PHE.411-.;1TYP_B:VAL.460-.;1TYP_B:HIS.461-.;1TYP_B:PRO.462-.;1TYP_B:THR.463-.;1TYP_B:SER.464-.;1TYP_B:ALA.465-.;1TYP_B:GLU.466-.;1TYP_B:GLU.467-.;1TYP_B:SER.470-.;1TYP_E:GSH..-.;1TYP_F:SPD..-.;1TYP_H:SPD..-. 0.0 0.0 0.0 0.0 0.0 False False G . 4.0 19.0 19.0 0.0 False 49.39;51.05;51.93;50.91;47.8;53.63;53.78;54.63;59.3;52.62;47.26;49.98;47.05;41.5;30.47;49.66;50.07;52.9;54.2 49.38999938964844;51.04999923706055;51.93000030517578;50.90999984741211;47.79999923706055;53.62999725341797;53.78000259399414;54.62999725341797;59.29999923706055;52.619998931884766;47.26000213623047;49.980003356933594;47.04999923706055;41.5;30.469999313354492;49.65999984741211;50.06999969482422;52.900001525878906;54.20000076293945 11.795000076293945;12.985000610351562;12.760000228881836;15.050000190734863;10.819999694824219;21.514999389648438;20.324999809265137;23.73000144958496;24.309999465942383;26.545000076293945;26.369999885559082;26.100000381469727;28.0600004196167;21.68000030517578;13.039999961853027;25.105000495910645;21.68000030517578;24.58500099182129;23.649999618530273 False 19.0 19.0 0.0 0.3073086738586426 4.659567594528198 2.8 NotAvailable 0.15 7.01 0.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.34 0.21 8136.0 2.1382107563604444 14.63647253173994 10.789999961853027 2.8 1TYP True False False 1TYP_GSH_G 1typ 1992-06-29 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.8 1typ__1__1.A_1.B__1.E_1.F_1.G_1.H 1typ 1 artifact 57 8 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.E;1.F;1.G;1.H A;A;A;A 4;5;4;5 1typ__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 80.08021052631578;39.09915789473684;-11.373315789473683 O=[C]CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[C]=O)C([H])([H])[S] 289.0732415800004 -1.913299999999998 4.0 6.0 0.0 19.0 True GSH:K:SG2;GSH:E:SG2;SPD:L:N1;GSH:G:SG2;SPD:F:N1;GSH:K:C3;SPD:H:N1;SPD:N:N1;GSH:M:C3;GSH:E:C3;GSH:G:C3;GSH:M:SG2 False True True 2 19 2 1.B_463_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.H;1.E A;A 5;4 1.B_463_461;1.A_61_60 1.A_53_52;1.A_58_57;1.A_61_60;1.A_106_105;1.A_109_108;1.A_110_109;1.A_436_435;1.B_396_394;1.B_397_395;1.B_398_396;1.B_399_397;1.B_400_398;1.B_461_459;1.B_462_460;1.B_463_461;1.B_464_462;1.B_465_463;1.B_466_464;1.B_467_465 13.0 0.97 14.0 4.34 16.0 ['C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['40', '2242', '2112', '117', '116'] ['52.29', '112.80', '114.57', '55.47', '51.99'] ['18.02', '31.86', '32.65', '6.32', '12.58'] ['24.32', '0.05', '1.10', '39.53', '33.52'] ['0.00', '0.80', '0.76', '0.00', '0.00'] ['-100.75', '157.52', '-20.91', '-120.04', '103.66'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '2669', '471', '1899', '3342', '34', '34'] ['113.04', '122.02', '115.83', '122.95', '111.16', '111.28', '114.19'] ['2.23', '1.83', '1.73', '1.69', '2.72', '1.43', '1.12'] ['0.07', '0.03', '6.91', '0.06', '4.05', '3.11', '11.28'] ['2.78', '-4.54', '6.99', '-2.75', '5.05', '-3.86', '-12.80'] ['119.25', '113.72', '127.95', '118.32', '124.91', '105.78', '99.81'] Fail GSH -786073 14 1TYP__K__GSH 0.91 0.183 35.11 1.0 19.0 1.0 B 495.0 K 4.0 . True 0.126;0.116;0.094;0.111;0.112;0.157;0.115;0.114;0.145;0.134;0.096;0.088;0.098;0.186;0.125;0.162;0.168;0.113;0.103;0.118;0.109;0.119;0.134;0.106;0.108;0.082;0.117;0.112;0.095;0.087;0.095;0.107;0.153;0.152;0.153;0.126;0.114;0.148;0.141;0.118;0.138;0.301;0.326;0.633 -0.689;-1.078;-1.22;-0.731;-1.121;-0.431;-0.88;-0.948;-0.874;-0.995;-1.0;-1.196;-1.175;-0.425;-0.726;-0.133;-0.128;-0.707;-0.824;-1.178;-1.269;-0.801;-0.838;-1.101;-1.3;-1.07;-0.66;-0.748;-1.33;-1.351;-1.016;-1.182;-0.723;-0.608;-0.478;-0.785;-0.892;-0.442;-0.87;-0.943;nan;nan;nan;nan 0.967;0.971;0.971;0.984;0.988;0.976;0.99;0.991;0.984;0.964;0.978;0.969;0.981;0.922;0.986;0.982;0.959;0.986;0.979;0.978;0.98;0.98;0.953;0.966;0.977;0.974;0.992;0.988;0.987;0.979;0.988;0.977;0.984;0.973;0.977;0.989;0.988;0.986;0.986;0.957;0.988;0.921;0.786;0.787 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.06;8.02;8.69;9.9;7.17;15.8;13.63;13.61;11.51;13.53;13.99;21.76;24.91;23.71;24.48;19.58;22.98;20.79;3.32;4.84;5.75;6.84;8.27;12.24;5.0;4.8;3.0;3.14;4.09;3.06;5.23;3.0;4.84;4.1;3.0;5.94;3.0;3.62;4.64;3.0;3.0;3.0;4.93;3.41;3.0;6.15;4.14;3.0;3.74;3.19;3.41;3.0;3.0;4.75;3.91;3.0;3.0;4.94;4.35;6.56;7.14;7.88;7.71;9.52;5.06;4.6;5.51;6.2;14.14;8.74;13.09;15.19;15.46;14.71;19.84;25.48;21.62;27.79;9.7;9.39;10.68;15.41;7.34;5.33;13.28;13.3;15.61;18.42;14.17;19.58;15.83;17.43;19.74;22.46;17.46;11.78;15.04;11.21;20.27;20.02;19.81;22.87;22.68;31.58;37.89;45.92;45.18;49.03;44.98;3.97;4.67;4.58;5.06;3.0;3.0;3.0;3.0;3.86;3.0;3.0;3.55;5.35;3.87;8.3;3.0;3.0;3.33;5.88;4.83;3.26;6.94;9.21;6.4;6.89;6.6;6.76;11.07;15.23;17.7;12.87;3.0;3.0;3.79;5.09;5.92;6.97;10.49;7.12;14.81;3.0;3.0;5.07;5.46;3.0;6.33;9.41;9.93;8.03;9.41;12.29;12.21;10.04;14.91;9.82;14.08;8.27;16.84;15.79;10.47;12.09;13.48;14.61;11.54;14.01;15.63;12.12;11.34;10.03;11.02;13.26;13.32;15.27;10.6;10.61;10.42;4.34;8.48;14.78;6.03;3.0;3.0;3.01;6.29;3.0;3.0;5.58;3.0;10.96;5.81;4.32;4.19;6.0;3.0;3.76;3.0;3.81;3.76;5.15;6.28;3.0;3.36;3.0;3.0;3.17;3.52;5.58;9.71;4.27;3.0;5.16;3.28;6.68;8.44;5.56;5.66;3.32;7.29;5.06;5.52;7.77;3.76;4.43;3.0;3.25;15.26;12.47;14.99;19.69;7.39;3.0;4.69;3.02;6.01;3.79;6.93;4.14;14.05;13.32;13.53;13.65;18.54;21.35;22.04;20.44;4.5;5.98;7.0;9.64;4.38;4.97;3.65;8.72;5.24;5.09;8.25;3.95;3.0;3.0;3.0;3.0;3.0;5.01;3.0;3.5;3.41;5.26;5.42;3.47;3.28;7.06;3.62;7.7;6.72;6.38;4.65;9.84;13.44;13.16;11.43;5.26;5.13;3.0;4.8;3.25;4.38;6.12;4.18;3.2;3.05;3.0;3.0;3.0;3.62;11.08;7.06;11.38;8.03;13.08;11.64;9.18;4.86;5.25;7.23;3.17;8.12;3.03;3.0;3.0;4.57;6.02;4.77;5.85;3.0;5.17;9.37;3.0;6.69;3.0;3.59;3.21;4.72;8.26;6.86;4.47;6.91;11.64;5.86;6.3;3.0;7.45;7.5;3.0;29.2;27.6;29.47;39.57;43.5;46.66;50.19;52.67;54.63;53.5;61.94;62.99;63.74;58.96;66.83;63.32;62.94;63.3;64.07;63.14;61.46;64.55;66.51;54.27;48.29;64.45;65.36;65.49;66.58;65.67;64.21;64.11;66.49;64.13;68.31;68.05;73.66;73.31;71.56 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;13;8;5;8;11;8;8;10;10;7;7;9;12;6;5;7;5;5;9;10;6;15;9;9;5;5;7;8;9;7;8;9;13;9;8;8;6;9;9;53;10;20;10 6;12;7;4;7;10;7;7;9;9;6;6;8;11;5;4;6;4;4;8;9;5;14;8;8;4;4;6;7;8;6;7;8;12;8;7;7;5;8;8;53;10;19;10 6;12;7;4;7;10;7;7;9;9;6;6;8;11;5;4;6;4;4;8;9;5;14;8;8;4;4;6;7;8;6;7;8;12;8;7;7;5;8;8;53;10;19;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;M;I L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TYP_A:SER.394-.;1TYP_A:TYR.455-.;1TYP_A:THR.457-.;1TYP_A:GLY.459-.;1TYP_A:VAL.460-.;1TYP_A:HIS.461-.;1TYP_A:PRO.462-.;1TYP_A:THR.463-.;1TYP_A:GLU.466-.;1TYP_A:GLU.467-.;1TYP_A:CYS.469-.;1TYP_A:SER.470-.;1TYP_A:MET.471-.;1TYP_A:ARG.472-.;1TYP_B:ALA.12-.;1TYP_B:GLY.13-.;1TYP_B:SER.14-.;1TYP_B:GLY.15-.;1TYP_B:GLY.16-.;1TYP_B:LEU.17-.;1TYP_B:GLU.18-.;1TYP_B:ALA.19-.;1TYP_B:TRP.21-.;1TYP_B:ASN.22-.;1TYP_B:LEU.48-.;1TYP_B:GLY.49-.;1TYP_B:GLY.50-.;1TYP_B:CYS.52-.;1TYP_B:VAL.53-.;1TYP_B:ASN.54-.;1TYP_B:CYS.57-.;1TYP_B:VAL.58-.;1TYP_B:ILE.106-.;1TYP_B:TYR.110-.;1TYP_B:MET.113-.;1TYP_B:THR.335-.;1TYP_B:PRO.336-.;1TYP_B:ALA.338-.;1TYP_B:ILE.339-.;1TYP_B:ASN.340-.;1TYP_I:FAD..-.;1TYP_L:SPD..-.;1TYP_M:GSH..-.;1TYP_N:SPD..-. 0.0 0.0 0.0 0.0 0.0 False False K . 4.0 19.0 19.0 0.0 False 38.84;39.3;38.38;38.31;35.51;37.19;35.5;34.45;32.24;32.92;35.21;34.65;35.09;36.32;38.05;30.34;29.54;30.24;35.05 38.84000015258789;39.29999923706055;38.380001068115234;38.30999755859375;35.5099983215332;37.189998626708984;35.5;34.45000076293945;32.2400016784668;32.92000198364258;35.209999084472656;34.64999771118164;35.09000015258789;36.31999969482422;38.04999923706055;30.34000015258789;29.540000915527344;30.240001678466797;35.04999923706055 17.125;15.460000038146973;14.8100004196167;10.164999961853027;17.43000030517578;19.85999870300293;19.579999923706055;10.300000190734863;5.895000219345093;10.960000038146973;6.930000305175781;6.985000133514404;6.150000095367432;6.020000219345093;5.90500020980835;7.0899999141693115;7.059999942779541;10.039999961853027;14.779999732971191 False 19.0 19.0 0.0 0.3309803009033203 4.659567594528198 2.8 NotAvailable 0.15 7.01 0.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.34 0.21 8136.0 2.1382107563604444 14.63647253173994 10.789999961853027 2.8 1TYP True False False 1TYP_GSH_K 1typ 1992-06-29 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.8 1typ__1__1.A_1.B__1.K_1.L_1.M_1.N 1typ 1 artifact 57 15 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.K;1.L;1.M;1.N B;B;B;B 4;5;4;5 1typ__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 70.24300000000001;14.284263157894737;14.36742105263158 O=[C]CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[C]=O)C([H])([H])[S] 289.0732415800004 -1.913299999999998 4.0 6.0 0.0 19.0 True GSH:K:SG2;GSH:E:SG2;SPD:L:N1;GSH:G:SG2;SPD:F:N1;GSH:K:C3;SPD:H:N1;SPD:N:N1;GSH:M:C3;GSH:E:C3;GSH:G:C3;GSH:M:SG2 False True True 3 21 5 1.A_470_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_470_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_470_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_110_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_18_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.L;1.O;1.P;1.M B;A;B;B 5;6;6;4 1.A_470_469;1.B_110_108;1.B_18_16 1.A_461_460;1.A_466_465;1.A_467_466;1.A_469_468;1.A_470_469;1.A_472_471;1.B_13_11;1.B_14_12;1.B_15_13;1.B_17_15;1.B_18_16;1.B_49_47;1.B_52_50;1.B_53_51;1.B_58_56;1.B_106_104;1.B_110_108;1.B_113_111;1.B_335_333;1.B_336_334;1.B_339_337 14.0 0.7 14.0 1.93 16.0 ['CA1,CB1,CG1,CD1'] ['367'] ['63.91'] ['34.63'] ['1.02'] ['2.72'] ['-153.70'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'O31,C3,CA3'] ['372', '2669', '471', '34', '74'] ['113.04', '122.02', '115.83', '114.19', '125.42'] ['2.23', '1.83', '1.73', '1.12', '2.89'] ['0.04', '0.03', '0.42', '2.67', '0.50'] ['-2.19', '-2.49', '3.24', '4.59', '-2.36'] ['108.14', '117.46', '121.45', '119.35', '118.59'] Fail GSH -786075 16 1TYP__M__GSH 0.786 0.326 62.54 1.0 19.0 1.0 B 497.0 M 4.0 . True 0.126;0.129;0.157;0.139;0.174;0.095;0.166;0.084;0.112;0.157;0.115;0.114;0.097;0.109;0.145;0.134;0.088;0.168;0.118;0.108;0.082;0.112;0.095;0.087;0.095;0.107;0.127;0.151;0.135;0.153;0.102;0.157;0.171;0.152;0.233;0.153;0.126;0.141;0.122;0.12;0.183;0.301;0.633 -0.689;-0.956;-0.363;-0.572;-0.499;-1.213;-0.313;-1.495;-1.121;-0.431;-0.88;-0.948;-1.076;-0.925;-0.874;-0.995;-1.196;-0.128;-1.178;-1.3;-1.07;-0.748;-1.33;-1.351;-1.016;-1.182;-1.171;-0.405;-0.45;-0.723;-1.154;-0.437;-0.088;-0.608;0.091;-0.478;-0.785;-0.87;-1.04;-1.148;nan;nan;nan 0.967;0.971;0.954;0.965;0.944;0.977;0.938;0.972;0.988;0.976;0.99;0.991;0.975;0.984;0.984;0.964;0.969;0.959;0.978;0.977;0.974;0.988;0.987;0.979;0.988;0.977;0.984;0.988;0.992;0.984;0.988;0.975;0.978;0.973;0.942;0.977;0.989;0.986;0.978;0.982;0.91;0.921;0.787 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.06;8.02;8.69;9.9;7.17;15.8;16.71;13.64;13.21;15.28;12.74;10.26;10.19;10.69;11.58;13.29;14.08;18.81;20.99;20.69;24.75;21.6;21.2;26.12;20.11;17.74;19.17;21.02;16.66;16.41;15.15;22.57;23.35;22.96;22.14;25.06;28.24;28.49;28.03;23.21;20.87;20.85;19.79;18.93;19.18;19.8;22.74;18.19;20.92;18.98;19.06;27.84;36.42;35.19;36.33;12.89;10.4;11.04;10.56;7.28;13.85;13.76;9.83;13.59;7.58;10.02;3.06;5.23;3.0;4.84;4.1;3.0;5.94;3.0;3.62;4.64;3.0;3.0;3.0;4.93;3.41;3.0;6.15;4.14;3.0;3.74;3.19;3.41;3.0;3.0;4.75;3.91;3.0;3.0;4.94;4.35;6.56;3.0;4.5;4.29;6.84;3.0;9.2;5.43;3.95;8.09;8.68;3.0;7.14;7.88;7.71;9.52;5.06;4.6;5.51;6.2;14.14;8.74;13.09;15.19;15.46;14.71;19.84;25.48;21.62;27.79;13.28;13.3;15.61;18.42;14.17;19.58;3.0;3.0;3.55;5.35;3.87;8.3;6.4;6.89;6.6;6.76;11.07;15.23;17.7;12.87;11.34;10.03;11.02;13.26;13.32;15.27;10.6;10.61;10.42;4.34;8.48;14.78;6.29;3.0;3.0;5.58;3.0;10.96;5.81;4.32;4.19;6.0;3.0;3.76;3.0;3.81;3.76;5.15;6.28;3.0;3.36;3.0;3.0;3.17;3.52;5.58;9.71;4.27;3.0;5.16;3.28;6.68;8.44;5.56;5.66;3.32;5.71;6.14;8.1;7.07;3.89;3.0;6.82;4.65;5.75;3.0;3.0;7.51;12.35;3.78;3.0;8.04;9.18;13.23;7.29;5.06;5.52;7.77;3.76;4.43;3.0;3.25;5.84;4.56;5.88;5.37;3.0;3.0;4.07;5.82;4.77;5.69;7.29;12.57;10.41;17.7;24.88;18.72;8.54;8.97;13.55;16.66;8.84;25.6;15.26;12.47;14.99;19.69;7.39;3.0;4.69;3.02;6.01;3.79;6.93;4.14;16.09;18.37;19.19;20.84;20.81;34.82;33.58;40.31;39.75;14.05;13.32;13.53;13.65;18.54;21.35;22.04;20.44;4.5;5.98;7.0;9.64;4.38;4.97;3.65;3.5;3.41;5.26;5.42;3.47;3.28;7.06;3.62;9.84;6.48;8.61;8.08;3.0;3.0;5.27;3.0;3.0;3.02;3.0;3.51;3.21;3.0;3.0;3.0;3.0;8.2;10.66;7.22;38.84;39.3;38.38;38.31;35.51;37.19;35.5;34.45;32.24;32.92;35.21;34.65;35.09;36.32;38.05;30.34;29.54;30.24;35.05;29.2;27.6;29.47;39.57;43.5;46.66;50.19;52.67;54.63;53.5;65.67;64.21;64.11;66.49;64.13;68.31;68.05;73.66;73.31;71.56 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;8;8;9;9;9;12;8;11;8;8;7;6;10;10;7;7;9;9;5;7;8;9;7;8;10;6;5;9;9;9;7;13;10;9;8;9;12;10;20;10;10 6;11;7;7;8;8;8;11;7;10;7;7;6;5;9;9;6;6;8;8;4;6;7;8;6;7;9;5;4;8;8;8;6;12;9;8;7;8;11;9;19;10;10 6;11;7;7;8;8;8;11;7;10;7;7;6;5;9;9;6;6;8;8;4;6;7;8;6;7;9;5;4;8;8;8;6;12;9;8;7;8;11;9;19;10;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TYP_A:SER.394-.;1TYP_A:PHE.396-.;1TYP_A:THR.397-.;1TYP_A:PRO.398-.;1TYP_A:LEU.399-.;1TYP_A:MET.400-.;1TYP_A:ASN.402-.;1TYP_A:PHE.411-.;1TYP_A:VAL.460-.;1TYP_A:HIS.461-.;1TYP_A:PRO.462-.;1TYP_A:THR.463-.;1TYP_A:SER.464-.;1TYP_A:ALA.465-.;1TYP_A:GLU.466-.;1TYP_A:GLU.467-.;1TYP_A:SER.470-.;1TYP_B:SER.14-.;1TYP_B:LEU.17-.;1TYP_B:LEU.48-.;1TYP_B:GLY.49-.;1TYP_B:CYS.52-.;1TYP_B:VAL.53-.;1TYP_B:ASN.54-.;1TYP_B:CYS.57-.;1TYP_B:VAL.58-.;1TYP_B:LYS.61-.;1TYP_B:ALA.102-.;1TYP_B:GLY.105-.;1TYP_B:ILE.106-.;1TYP_B:ASN.107-.;1TYP_B:ASP.108-.;1TYP_B:SER.109-.;1TYP_B:TYR.110-.;1TYP_B:GLU.111-.;1TYP_B:MET.113-.;1TYP_B:THR.335-.;1TYP_B:ILE.339-.;1TYP_B:PHE.367-.;1TYP_B:GLU.436-.;1TYP_K:GSH..-.;1TYP_L:SPD..-.;1TYP_N:SPD..-. 0.0 0.0 0.0 0.0 0.0 False False M . 4.0 19.0 19.0 0.0 False 61.94;62.99;63.74;58.96;66.83;63.32;62.94;63.3;64.07;63.14;61.46;64.55;66.51;54.27;48.29;64.45;65.36;65.49;66.58 61.94000244140625;62.9900016784668;63.7400016784668;58.96000289916992;66.83000183105469;63.31999969482422;62.94000244140625;63.29999923706055;64.06999969482422;63.13999938964844;61.46000289916992;64.55000305175781;66.51000213623047;54.27000045776367;48.290000915527344;64.45000457763672;65.36000061035156;65.48999786376953;66.58000183105469 13.46500015258789;14.140000343322754;10.260000228881836;12.739999771118164;8.199999809265137;18.27500057220459;18.45500087738037;24.049999237060547;21.6200008392334;28.240001678466797;31.290000915527344;28.489999771118164;28.36500072479248;22.56999969482422;7.5299999713897705;28.89000129699707;30.34000015258789;23.820000648498535;16.375 False 19.0 19.0 0.0 0.3288872241973877 4.659567594528198 2.8 NotAvailable 0.15 7.01 0.1 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.34 0.21 8136.0 2.1382107563604444 14.63647253173994 10.789999961853027 2.8 1TYP True False False 1TYP_GSH_M 1typ 1992-06-29 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.8 1typ__1__1.A_1.B__1.K_1.L_1.M_1.N 1typ 1 artifact 57 15 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.K;1.L;1.M;1.N B;B;B;B 4;5;4;5 1typ__1__1.M 1 M GSH SMALLMOLECULE cofactor 10 72.18626315789474;11.966526315789475;8.36194736842105 O=[C]/C=N/C(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)/N=C(\[H])[C]=O)C([H])([H])[S] 287.05759151600034 -1.4320999999999988 3.0 6.0 0.0 19.0 True GSH:K:SG2;GSH:E:SG2;SPD:L:N1;GSH:G:SG2;SPD:F:N1;GSH:K:C3;SPD:H:N1;SPD:N:N1;GSH:M:C3;GSH:E:C3;GSH:G:C3;GSH:M:SG2 False True True 3 17 4 1.A_463_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_399_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_61_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_61_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.A;1.B A;B 1;1 487;487 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8056215,SCOP2B__8056214,Pfam__PF07992,Pfam__PF02852,UniProt__P39040 1.O;1.P;1.K;1.N A;B;B;B 6;6;4;5 1.A_399_398;1.A_463_462;1.B_61_59 1.A_396_395;1.A_397_396;1.A_398_397;1.A_399_398;1.A_461_460;1.A_462_461;1.A_463_462;1.A_464_463;1.A_466_465;1.A_467_466;1.B_53_51;1.B_58_56;1.B_61_59;1.B_106_104;1.B_109_107;1.B_110_108;1.B_436_434 14.0 1.24 14.0 4.78 16.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '2242', '2112', '117', '116'] ['51.64', '127.92', '126.61', '83.23', '41.49'] ['44.45', '32.40', '33.05', '11.27', '32.63'] ['1.22', '0.34', '0.10', '20.84', '10.09'] ['4.76', '0.62', '0.62', '0.00', '0.00'] ['41.69', '-172.80', '8.74', '-149.30', '80.24'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.01'] ['-3.17'] ['1.49'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O31,C3,CA3'] ['372', '2669', '471', '1899', '3342', '34', '366', '34', '74'] ['113.04', '122.02', '115.83', '122.95', '111.16', '111.28', '116.54', '114.19', '125.42'] ['2.23', '1.83', '1.73', '1.69', '2.72', '1.43', '2.02', '1.12', '2.89'] ['5.23', '0.16', '9.18', '0.15', '0.41', '4.09', '0.33', '11.59', '1.15'] ['6.26', '-4.77', '8.29', '-3.84', '3.12', '-4.55', '2.50', '-13.07', '-2.14'] ['127.02', '113.30', '130.21', '116.47', '119.66', '104.80', '121.58', '99.50', '119.24'] Fail GSH -792076 197 3IE3__C__GSH 0.925 0.107 12.48 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.089;0.084;0.091;0.065;0.118;0.094;0.128;0.117;0.258;0.089;0.076;0.091;0.071;0.07;0.1;0.113;0.099;0.094;0.132;0.142;0.16;0.152;0.155;0.114;0.124;0.065;0.062;0.098;0.094;0.093;0.122;0.143;0.088;0.09;0.09;0.208 -0.319;-0.49;-0.628;-0.662;-0.211;0.043;0.353;0.434;2.011;-0.831;-0.41;-0.273;-0.555;-0.908;-0.273;0.144;-0.686;-0.204;0.054;0.59;0.75;0.91;0.982;-0.386;-0.118;-0.686;-0.815;-0.112;-0.145;-0.413;0.355;0.024;-0.493;-0.497;-0.817;nan 0.962;0.958;0.946;0.983;0.969;0.989;0.971;0.899;0.86;0.952;0.983;0.974;0.971;0.975;0.938;0.948;0.938;0.955;0.977;0.985;0.973;0.975;0.957;0.969;0.952;0.973;0.978;0.942;0.954;0.977;0.977;0.968;0.969;0.953;0.954;0.807 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.82;9.95;10.01;9.97;9.96;9.89;9.92;10.08;9.97;9.94;10.24;10.3;9.98;10.19;10.26;10.29;10.3;10.83;11.3;11.09;12.18;12.13;11.77;9.75;9.59;9.52;9.25;9.37;9.67;9.89;12.07;11.05;10.49;12.31;9.33;9.27;9.19;9.1;9.06;8.95;8.78;8.95;8.95;9.55;9.05;9.4;9.57;9.45;9.93;8.64;8.56;8.34;7.87;8.68;9.38;8.35;8.4;8.34;8.39;8.7;8.68;9.55;9.13;19.85;19.54;20.0;20.02;18.9;18.16;17.39;17.21;16.82;16.91;17.32;17.34;17.28;17.36;20.37;21.01;20.92;21.06;20.95;21.69;21.97;23.75;23.37;15.92;15.36;15.12;14.7;15.16;15.32;15.42;16.17;16.89;12.46;11.82;11.44;11.54;11.76;12.11;9.88;9.56;9.62;9.47;9.36;9.22;8.84;9.01;8.78;8.92;8.9;8.68;9.72;9.96;9.96;9.95;9.94;9.99;9.89;9.97;10.06;10.28;10.49;11.01;11.0;9.79;9.69;9.66;9.93;9.55;9.84;10.26;9.55;9.64;9.62;9.68;9.56;9.47;9.57;9.69;9.87;9.96;10.16;10.0;10.06;10.28;10.86;11.86;12.26;9.29;9.36;9.15;9.06;9.7;10.0;10.3;10.17;10.91;10.45;10.75;11.27;8.74;8.35;8.3;7.83;8.51;8.02;8.08;7.94;7.45;8.14;8.12;8.11;7.95;8.29;8.6;8.01;8.04;7.89;7.73;8.23;8.53;8.75;9.25;7.8;7.72;7.73;7.63;7.76;7.87;8.05;7.63;7.74;7.74;7.77;7.69;7.76;7.53;7.89;8.28;8.44;8.42;8.09;8.54;9.27;10.24;10.32;10.43;9.0;9.42;10.02;9.98;9.31;9.37;9.32;8.39;9.09;9.41;9.0;10.42;11.17;11.3;11.43;11.1;12.5;11.78;12.21;12.56;12.53;12.13;14.28;14.87;15.18;15.35;14.81;15.03;14.96;14.9;14.71;14.52;14.75;15.33;13.72;14.56;15.07;15.23;8.09;8.28;8.11;7.95;8.6;9.52;10.86;11.16;7.93;7.85;7.8;7.75;7.82;7.96;8.01;7.85;7.97;8.62;9.75;10.9;9.94;8.19;8.47;8.39;8.22;8.56;9.23;9.71;10.11;8.43;8.38;8.54;8.31;8.38;8.57;8.31;8.23;10.09;10.43;10.41;10.28;10.54;11.63;13.67;15.51;16.89;36.91;36.58;36.02;35.4;34.41;33.12;32.13;30.51;30.04;29.95;29.7;29.98;29.99;29.89;29.95;29.99;29.72;29.57;29.38;28.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;6;13;5;9;5;10;9;9;10;20 12;11;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;5;12;4;8;4;9;8;8;9;20 12;11;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;5;12;4;8;4;9;8;8;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3IE3_A:TYR.7-.;3IE3_A:PHE.8-.;3IE3_A:ARG.11-.;3IE3_A:GLY.12-.;3IE3_A:ARG.13-.;3IE3_A:CYS.14-.;3IE3_A:LEU.17-.;3IE3_A:TRP.38-.;3IE3_A:GLN.39-.;3IE3_A:LYS.44-.;3IE3_A:CYS.47-.;3IE3_A:TYR.49-.;3IE3_A:GLY.50-.;3IE3_A:GLN.51-.;3IE3_A:LEU.52-.;3IE3_A:PRO.53-.;3IE3_A:LYS.54-.;3IE3_A:TYR.63-.;3IE3_A:GLN.64-.;3IE3_A:SER.65-.;3IE3_A:ASN.66-.;3IE3_A:THR.67-.;3IE3_A:ILE.68-.;3IE3_A:GLU.97-.;3IE3_A:ARG.100-.;3IE3_A:CYS.101-.;3IE3_A:ALA.104-.;3IE3_A:TYR.108-.;3IE3_A:GLY.205-.;3IE3_B:ASP.94-.;3IE3_B:GLY.95-.;3IE3_B:GLU.97-.;3IE3_B:ASP.98-.;3IE3_B:LEU.99-.;3IE3_B:LYS.102-.;3IE3_D:N11..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 10.8;12.49;10.26;10.58;9.25;11.27;11.09;11.27;10.67;11.68;12.85;12.6;11.45;13.35;17.31;13.49;14.17;15.11;15.04;14.85 10.800000190734863;12.489999771118164;10.260000228881836;10.579999923706055;9.25;11.269999504089355;11.09000015258789;11.269999504089355;10.670000076293945;11.680000305175781;12.850000381469727;12.600000381469727;11.449999809265137;13.350000381469727;17.309999465942383;13.489999771118164;14.170000076293945;15.110000610351562;15.039999961853027;14.850000381469727 9.360000610351562;9.620000839233398;9.520000457763672;9.325000286102295;9.550000190734863;9.969999313354492;9.934999465942383;10.239999771118164;11.0;10.489999771118164;11.269999504089355;11.680000305175781;11.680000305175781;10.75;10.489999771118164;13.100000381469727;15.075000286102295;14.945000171661377;14.850000381469727;15.120000839233398 False 20.0 20.0 0.0 0.4388082027435303 2.2075753211975098 1.8 0.2094 0.1789 4.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.48 1.68 3862.0 1.1856205506969268 14.667393311361472 13.210000038146973 1.8 1.8 8.05 3IE3 True 0.0305 False True 3IE3_GSH_C 3ie3 2009-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.8 3ie3__1__1.A_1.B__1.C_1.D 3ie3 1 holo 33 19 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;1.D A;A 2;3 3ie3__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.084150000000001;7.85775;26.50765 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 15 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.I;1.D A;A 5;3 1.A_38_37;1.A_66_65;1.A_64_63;1.A_44_43;1.A_65_64;1.A_51_50;1.A_13_12;1.A_52_51;1.B_98_96 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_92;1.B_98_96 15.0 2.34 18.0 1.52 23.0 ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.01', '0.00', '0.00'] ['-3.67', '6.39', '4.78', '-3.17'] ['1.18', '1.36', '1.32', '1.20'] ['O12,C1,CA1', 'CA2,N2,CD1', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '746', '366', '34'] ['113.38', '121.65', '116.54', '114.19'] ['3.41', '2.57', '2.02', '1.12'] ['0.05', '0.02', '0.09', '1.09'] ['2.38', '2.23', '2.18', '-3.73'] ['121.49', '127.38', '120.94', '110.00'] ['SG2', 'SG2'] ['2.72', '2.52'] ['0.78', '0.49'] ['0', '10'] Pass GSH -792078 199 3IE3__F__GSH 0.93 0.099 14.25 1.0 20.0 1.0 B 210.0 F 2.0 . True 0.1;0.102;0.114;0.075;0.058;0.099;0.081;0.101;0.069;0.109;0.075;0.116;0.106;0.18;0.114;0.068;0.094;0.068;0.066;0.088;0.09;0.101;0.094;0.109;0.115;0.107;0.119;0.091;0.143;0.1;0.079;0.061;0.091;0.162 -0.301;-0.002;-0.386;-0.7;-1.116;-0.089;-0.559;-0.474;-0.591;-0.35;-0.435;0.085;0.158;0.8;-0.467;-0.611;-0.204;-0.609;-0.97;-0.541;-0.287;-0.656;-0.204;-0.303;0.106;-0.127;0.264;-0.479;0.024;-0.489;-0.334;-0.835;-0.273;nan 0.981;0.979;0.969;0.978;0.986;0.952;0.962;0.941;0.975;0.967;0.986;0.968;0.917;0.855;0.91;0.975;0.952;0.975;0.967;0.968;0.966;0.944;0.951;0.962;0.983;0.971;0.954;0.978;0.968;0.965;0.975;0.983;0.943;0.853 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.62;8.74;8.59;8.08;9.14;10.24;12.14;10.93;8.37;8.28;8.03;7.92;8.28;8.44;8.42;8.09;8.54;9.27;10.24;10.32;10.43;8.5;8.73;8.55;8.33;8.86;9.63;10.74;10.91;14.54;14.29;13.95;13.68;14.3;14.5;14.7;13.61;13.34;13.34;13.24;13.15;12.82;12.53;12.46;12.51;12.47;12.84;13.19;13.14;13.19;13.02;12.92;13.41;13.69;14.24;13.73;14.53;13.95;14.16;11.4;11.33;11.03;10.87;11.02;11.65;11.88;14.44;14.17;14.32;15.06;10.89;10.76;10.69;10.86;10.45;10.18;10.04;10.25;10.13;10.24;10.16;10.93;11.8;11.88;11.62;10.01;9.96;9.74;9.74;10.0;10.97;8.77;8.8;8.74;8.76;8.98;9.33;9.55;9.8;21.38;21.5;22.02;22.14;21.02;20.32;19.97;19.65;19.77;19.58;19.51;19.81;19.96;19.82;22.59;23.23;23.42;23.52;23.19;23.57;23.76;24.32;24.27;20.08;19.4;19.21;19.12;19.51;19.09;19.1;19.58;19.13;15.64;15.02;14.44;14.49;14.99;15.64;12.06;11.71;11.66;11.65;11.29;10.66;10.3;10.43;10.04;10.59;10.49;9.7;11.77;11.76;11.69;11.78;11.52;11.52;11.64;11.65;11.63;11.46;11.74;11.9;11.82;11.62;11.7;12.0;12.33;11.63;11.28;11.54;11.61;12.22;12.46;12.85;12.81;12.47;12.35;12.26;13.29;13.86;14.09;13.95;13.93;14.05;14.52;15.55;17.04;12.84;12.28;11.82;11.74;12.41;12.53;12.88;12.66;13.09;12.89;12.86;13.23;11.08;10.35;10.08;9.81;10.31;9.79;9.99;9.58;9.1;9.68;9.52;9.33;8.9;9.42;10.22;9.2;9.23;9.28;9.26;9.45;9.65;10.91;10.95;9.08;8.9;8.85;8.67;8.99;8.98;9.0;8.59;8.52;8.37;8.27;8.67;8.61;8.54;9.76;7.82;7.96;8.01;7.85;7.97;8.62;9.75;10.9;9.94;8.58;8.97;9.02;8.99;8.81;8.78;9.02;8.28;8.45;8.26;8.35;9.39;9.83;9.97;9.9;9.98;11.5;11.41;11.84;12.11;12.08;12.01;14.2;14.92;15.33;15.39;14.95;15.36;15.17;15.53;15.4;15.47;15.36;15.42;37.69;37.33;37.03;36.54;35.83;35.01;34.38;33.13;32.79;32.64;32.5;32.7;32.77;32.79;32.68;32.62;32.58;32.42;31.85;31.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;8;13;12;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;6;13;20 8;4;9;8;7;12;11;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;5;12;20 8;4;9;8;7;12;11;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;5;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3IE3_A:ASP.94-.;3IE3_A:GLY.95-.;3IE3_A:GLU.97-.;3IE3_A:ASP.98-.;3IE3_B:VAL.6-.;3IE3_B:TYR.7-.;3IE3_B:PHE.8-.;3IE3_B:ARG.11-.;3IE3_B:GLY.12-.;3IE3_B:ARG.13-.;3IE3_B:CYS.14-.;3IE3_B:LEU.17-.;3IE3_B:TRP.38-.;3IE3_B:GLN.39-.;3IE3_B:LYS.44-.;3IE3_B:CYS.47-.;3IE3_B:TYR.49-.;3IE3_B:GLY.50-.;3IE3_B:GLN.51-.;3IE3_B:LEU.52-.;3IE3_B:PRO.53-.;3IE3_B:LYS.54-.;3IE3_B:TYR.63-.;3IE3_B:GLN.64-.;3IE3_B:SER.65-.;3IE3_B:ASN.66-.;3IE3_B:THR.67-.;3IE3_B:ILE.68-.;3IE3_B:GLU.97-.;3IE3_B:ARG.100-.;3IE3_B:CYS.101-.;3IE3_B:ALA.104-.;3IE3_B:TYR.108-.;3IE3_G:N11..-. 0.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 11.74;13.55;12.36;11.81;11.94;13.03;12.92;13.23;12.22;13.94;14.9;14.56;14.61;15.98;19.0;15.18;15.72;16.2;16.36;15.76 11.739999771118164;13.550000190734863;12.360000610351562;11.8100004196167;11.9399995803833;13.029999732971191;12.920000076293945;13.229999542236328;12.220000267028809;13.9399995803833;14.899999618530273;14.5600004196167;14.610000610351562;15.979999542236328;19.0;15.180000305175781;15.720000267028809;16.200000762939453;16.35999870300293;15.760000228881836 10.90999984741211;11.620000839233398;11.289999961853027;11.570000648498535;10.739999771118164;11.8100004196167;11.880000114440918;12.410000324249268;12.974999904632568;12.850000381469727;13.690000534057617;13.949999809265137;13.834999561309814;13.229999542236328;12.820000648498535;15.309999942779541;16.27999973297119;16.16999912261963;19.09500026702881;16.09000015258789 False 20.0 20.0 0.0 0.416475772857666 2.2075753211975098 1.8 0.2094 0.1789 4.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.48 1.68 3862.0 1.1856205506969268 14.667393311361472 13.210000038146973 1.8 1.8 8.05 3IE3 True 0.0305 False True 3IE3_GSH_F 3ie3 2009-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 6.0 1.8 3ie3__1__1.A_1.B__1.F_1.G 3ie3 1 holo 33 16 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F;1.G B;B 2;3 3ie3__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.380600000000001;15.073550000000003;5.392799999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 13 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.J;1.G B;B 5;3 1.A_98_97;1.B_44_42;1.B_13_11;1.B_97_95;1.B_51_49;1.B_52_50;1.B_64_62;1.B_65_63;1.B_66_64 1.A_94_93;1.A_98_97;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95 15.0 2.41 18.0 1.12 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['21.23'] ['18.49'] ['0.28'] ['4.27'] ['-46.22'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.01', '0.00', '0.00'] ['-3.21', '6.41', '5.79', '-2.74'] ['1.20', '1.36', '1.34', '1.21'] ['C3,CA3,N3', 'O32,C3,CA3'] ['241', '303'] ['113.06', '112.74'] ['3.08', '3.47'] ['0.67', '0.42'] ['2.19', '2.37'] ['119.83', '120.97'] ['SG2', 'SG2'] ['2.76', '2.56'] ['0.74', '0.44'] ['1', '20'] Pass GSH -793196 22 2WJU__I__GSH 0.865 0.155 53.6 1.0 20.0 1.0 A 230.0 I 2.0 . True 0.13;0.094;0.111;0.083;0.073;0.116;0.13;0.127;0.102;0.182;0.189;0.134;0.119;0.099;0.091;0.138;0.085;0.092;0.124;0.144;0.128;0.133;0.17;0.128;0.116;0.136;0.144;0.149;0.152;0.195;0.12;0.159;0.137;0.208;0.335;0.176;0.172;0.143;0.114;0.104;0.139;0.106;0.106 -0.059;-0.674;-0.64;-1.144;-0.903;-0.67;-0.102;-0.341;-0.808;0.665;0.379;-0.219;-0.326;-0.841;-0.957;-0.034;-0.777;-0.804;-0.403;0.079;-0.422;-0.018;0.106;-0.044;-0.547;-0.182;-0.345;0.057;0.112;1.108;-0.245;0.256;0.013;0.652;3.749;0.193;0.025;0.228;-0.294;-0.624;-0.507;-0.813;-0.527 0.96;0.961;0.966;0.976;0.974;0.936;0.952;0.966;0.945;0.949;0.901;0.94;0.928;0.946;0.968;0.965;0.964;0.975;0.95;0.961;0.959;0.97;0.93;0.967;0.972;0.976;0.935;0.911;0.918;0.823;0.903;0.91;0.942;0.777;0.696;0.921;0.91;0.921;0.97;0.952;0.937;0.944;0.929 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.05;24.98;25.35;25.33;24.64;23.37;23.5;22.93;23.07;22.72;22.95;23.42;25.67;25.78;26.16;26.23;25.86;25.88;24.42;24.12;23.5;23.7;24.36;24.56;24.54;23.96;22.8;22.19;21.91;21.81;21.9;20.77;20.58;17.95;17.57;17.87;17.37;21.9;21.59;21.59;21.69;21.08;20.89;20.46;20.48;20.91;21.4;22.67;25.66;27.48;27.1;27.05;19.73;18.27;18.06;17.27;18.04;16.65;20.86;17.58;18.98;18.52;18.72;19.13;18.63;18.44;18.2;16.89;29.68;30.03;30.88;31.0;30.21;29.33;29.18;29.1;34.12;34.14;34.0;34.23;34.1;34.3;33.77;34.21;30.77;30.74;30.77;30.72;30.89;30.81;32.22;33.5;34.3;35.11;35.61;26.0;25.02;24.73;24.8;24.99;24.05;23.34;23.38;22.54;22.42;22.97;23.33;21.5;19.93;18.05;18.66;17.1;17.38;18.04;23.64;23.7;24.15;23.61;24.16;24.01;25.44;26.13;24.57;23.93;24.34;24.01;24.17;24.56;26.25;27.4;28.47;27.44;23.73;23.48;23.35;23.15;23.34;22.74;22.28;23.48;23.4;23.66;24.09;23.06;23.04;23.12;23.71;23.37;23.31;22.91;23.88;23.65;24.1;21.98;22.03;21.13;20.45;20.46;21.32;20.84;18.64;20.84;19.84;19.45;19.52;19.97;19.17;18.55;19.19;19.54;19.88;20.01;19.7;20.14;20.57;22.21;25.72;24.35;20.36;20.92;20.83;20.52;21.29;23.36;21.08;20.95;20.8;20.81;20.34;20.86;21.38;22.82;22.66;23.03;21.33;22.32;19.77;19.39;19.38;19.35;19.41;18.1;17.79;17.74;17.39;17.44;16.96;17.37;15.73;17.33;17.24;17.25;17.19;16.91;16.12;12.92;14.02;32.07;33.44;34.19;34.44;33.54;34.32;35.2;35.03;35.81;41.35;42.41;43.36;43.59;42.32;42.03;42.08;41.68;44.46;45.31;46.1;46.2;45.14;44.75;45.09;44.56;53.59;54.55;55.4;55.53;54.33;54.42;54.31;54.37;53.92;54.4;54.48;46.0;46.15;46.41;46.02;46.05;45.62;48.01;47.83;48.07;47.83;47.91;47.49;47.58;47.28;48.49;49.08;49.82;49.86;48.83;48.48;47.96;48.13;47.67;47.8;47.95;50.68;51.6;52.17;52.33;51.48;51.92;51.81;51.97;51.85;51.98;51.24;52.79;53.31;53.53;53.66;53.65;53.91;54.43;54.07;54.44;53.85;54.11;53.56;19.88;20.06;19.81;20.44;19.95;21.23;23.5;26.12;27.12;24.98;27.85;19.43;20.06;20.66;21.09;20.45;21.17;24.47;25.91;25.92;20.67;22.08;22.56;22.95;23.56;23.48;23.59;23.41;23.25;23.86;24.33;23.99;24.36;24.41;25.9;27.86;27.12;34.98;34.27;33.51;33.34;34.38;34.93;35.85;37.68;38.14;30.1;29.74;29.48;29.99;29.6;28.43;26.04;24.69;25.22;24.38;25.52;29.22;28.78;28.45;27.96;28.86;28.55;28.55;28.84;27.0;28.85;28.56;29.78 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2WJU_A:TYR.9-.;2WJU_A:SER.10-.;2WJU_A:ILE.12-.;2WJU_A:ARG.13-.;2WJU_A:GLY.14-.;2WJU_A:ARG.15-.;2WJU_A:MET.16-.;2WJU_A:ILE.19-.;2WJU_A:ILE.35-.;2WJU_A:LEU.41-.;2WJU_A:ARG.45-.;2WJU_A:LEU.50-.;2WJU_A:PHE.52-.;2WJU_A:GLN.53-.;2WJU_A:GLN.54-.;2WJU_A:VAL.55-.;2WJU_A:PRO.56-.;2WJU_A:MET.57-.;2WJU_A:LEU.65-.;2WJU_A:VAL.66-.;2WJU_A:GLN.67-.;2WJU_A:THR.68-.;2WJU_A:ARG.69-.;2WJU_A:ALA.70-.;2WJU_A:ILE.71-.;2WJU_A:LEU.72-.;2WJU_A:GLU.104-.;2WJU_A:LEU.107-.;2WJU_A:LEU.108-.;2WJU_A:PHE.111-.;2WJU_A:SER.216-.;2WJU_A:ILE.219-.;2WJU_A:PHE.220-.;2WJU_A:ARG.221-.;2WJU_A:PHE.222-.;2WJU_B:ARG.69-.;2WJU_B:GLU.97-.;2WJU_B:GLY.98-.;2WJU_B:ALA.100-.;2WJU_B:ASP.101-.;2WJU_B:LYS.127-.;2WJU_B:ARG.131-.;2WJU_B:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 54.2;54.24;54.0;54.19;53.72;53.9;54.11;54.04;53.9;53.95;53.73;52.63;51.11;54.67;56.85;52.62;52.51;52.61;52.77;52.26 54.20000076293945;54.2400016784668;54.0;54.189998626708984;53.720001220703125;53.900001525878906;54.1099967956543;54.040000915527344;53.900001525878906;53.95000076293945;53.72999954223633;52.62999725341797;51.1099967956543;54.66999816894531;56.849998474121094;52.619998931884766;52.5099983215332;52.6099967956543;52.77000045776367;52.26000213623047 23.660000801086426;23.65999984741211;23.135000228881836;22.744999885559082;23.09500026702881;23.97000026702881;24.130000114440918;25.8100004196167;27.260000228881836;26.25;33.989999771118164;34.154998779296875;27.399999618530273;33.77000045776367;24.8100004196167;47.625;44.23500061035156;35.849998474121094;33.545000076293945;37.68000030517578 False 20.0 20.0 0.0 0.4926564693450928 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_I 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__1__1.A_1.B__1.I 2wju 1 artifact 19 12 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.I A 2 2wju__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -13.1294;2.82945;-1.1485500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.R;1.Q B;A 3;3 1.A_68_66;1.A_45_43;1.A_67_65;1.A_54_52;1.A_55_53;1.A_69_67;1.B_131_129;1.B_127_125 1.A_9_7;1.A_15_13;1.A_41_39;1.A_45_43;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_71_69;1.A_220_218;1.B_97_95;1.B_101_99;1.B_127_125;1.B_131_129 15.0 3.11 18.0 1.27 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '367', '928', '1831', '117', '116', '1178', '1624'] ['66.43', '69.18', '62.30', '61.96', '61.11', '24.32', '23.75', '54.25', '66.95', '18.35', '18.79'] ['14.08', '13.29', '29.74', '29.75', '26.20', '6.45', '6.94', '18.57', '19.55', '8.44', '7.11'] ['17.63', '6.37', '0.59', '2.54', '2.50', '2.86', '1.26', '33.36', '28.17', '0.30', '0.92'] ['0.00', '0.30', '2.51', '1.82', '0.54', '0.54', '0.44', '0.00', '0.00', '4.58', '3.14'] ['-80.92', '99.29', '156.88', '-22.91', '-144.41', '-149.56', '29.32', '-13.14', '-137.05', '-155.69', '24.31'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.98', '9.20'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.04', '0.00', '0.68', '0.07'] ['2.41', '-2.57', '2.82', '2.23'] ['121.58', '118.26', '117.37', '120.48'] ['HG13', 'HG13'] ['1.89', '2.45'] ['0.54', '0.47'] ['31', '32'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793197 23 2WJU__J__GSH 0.896 0.211 33.61 1.0 20.0 1.0 B 230.0 J 2.0 . True 0.17;0.138;0.11;0.122;0.228;0.139;0.16;0.16;0.23;0.134;0.163;0.137;0.101;0.095;0.142;0.098;0.076;0.139;0.104;0.152;0.134;0.103;0.134;0.125;0.135;0.135;0.108;0.128;0.12;0.15;0.139;0.101;0.139;0.176;0.162;0.133;0.116;0.156;0.136;0.121;0.086;0.12;0.128;0.189;0.348 0.106;0.046;-0.795;-0.111;1.735;-0.101;0.26;0.453;0.708;-0.411;0.586;-0.005;-0.625;-0.658;-0.062;-0.928;-0.855;-0.339;-0.582;0.125;-0.211;-0.79;-0.411;-0.385;-0.025;-0.321;-0.711;-0.222;-0.181;0.268;-0.015;-0.812;0.088;0.193;0.56;-0.229;-0.716;0.186;-0.182;-0.289;-0.807;-0.472;-0.157;0.379;3.994 0.93;0.953;0.969;0.953;0.94;0.905;0.964;0.947;0.877;0.947;0.908;0.967;0.961;0.977;0.939;0.952;0.977;0.933;0.976;0.959;0.929;0.94;0.954;0.938;0.969;0.91;0.966;0.973;0.979;0.934;0.963;0.957;0.954;0.921;0.956;0.955;0.936;0.949;0.951;0.94;0.937;0.966;0.944;0.831;0.823 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.95;20.8;20.81;20.34;20.86;21.38;22.82;22.66;23.03;21.33;22.32;22.4;23.18;22.48;23.26;23.1;23.17;25.42;23.46;20.47;20.88;20.85;20.68;21.12;22.29;23.79;25.08;24.2;20.56;20.58;20.94;21.55;21.68;22.49;23.21;23.28;21.83;24.37;24.93;25.48;25.79;24.97;25.81;23.34;25.6;25.91;26.52;27.36;27.44;26.1;26.09;25.33;26.29;35.2;36.26;37.23;37.53;36.3;35.99;35.87;36.48;38.35;37.6;36.7;36.62;37.68;38.35;40.34;40.92;41.54;32.3;31.67;31.16;31.65;31.73;31.38;31.71;31.31;30.5;30.71;28.95;30.22;29.04;28.69;28.37;28.62;28.26;28.38;28.0;27.78;27.21;27.4;28.38;23.71;23.21;23.14;22.99;23.14;22.17;23.23;21.52;21.29;20.88;23.2;23.05;23.24;23.0;22.74;22.42;21.06;22.81;21.4;21.92;21.34;22.34;23.4;23.58;23.8;24.22;23.62;23.74;24.49;24.01;23.8;23.09;24.1;24.35;24.34;23.8;23.21;22.73;22.84;22.87;22.75;21.5;22.17;21.43;22.11;21.75;22.13;23.11;23.15;23.25;23.21;23.35;23.2;22.58;22.8;23.35;24.04;24.46;25.27;25.16;24.54;25.34;21.78;20.82;20.28;20.33;21.07;20.19;20.91;19.1;19.21;19.78;20.13;20.93;19.86;19.08;20.28;18.13;33.31;33.48;33.91;33.92;33.38;33.04;32.72;32.69;33.68;33.69;34.32;33.93;33.74;33.06;31.09;33.32;34.63;34.4;34.33;34.42;34.34;33.93;33.9;34.73;35.49;35.98;36.47;25.74;24.1;22.96;22.6;24.01;23.72;24.21;23.6;19.01;18.32;19.06;18.66;17.72;15.67;14.85;14.59;12.25;13.87;12.49;19.37;20.12;20.45;20.48;20.1;20.5;20.91;19.09;20.55;20.93;21.35;21.6;22.3;21.56;21.32;23.57;23.55;25.79;21.4;21.2;21.45;21.54;21.35;21.27;20.87;21.32;21.5;21.32;21.77;21.13;20.8;21.64;21.9;22.18;22.43;22.19;21.86;23.75;24.92;26.07;20.65;19.62;19.62;18.8;19.68;19.45;18.58;18.82;18.79;19.32;19.76;18.2;16.72;15.1;14.45;14.49;19.36;19.55;19.67;19.46;19.67;20.16;19.22;19.88;20.06;19.81;20.44;19.95;21.23;23.5;26.12;27.12;24.98;27.85;19.63;19.33;19.06;19.25;19.08;18.94;17.91;18.19;17.48;17.86;17.68;16.68;17.35;24.86;26.11;26.96;27.18;26.29;27.15;28.6;30.3;28.43;31.33;31.86;32.26;32.19;32.01;31.82;32.41;31.61;33.08;33.85;34.4;34.64;33.66;33.92;33.29;33.66;39.11;40.16;41.06;41.31;39.97;40.15;39.89;40.19;40.08;40.13;40.02;41.61;41.57;41.64;41.65;41.34;41.41;43.22;43.37;43.6;43.53;43.46;43.18;43.08;43.63;44.01;44.49;45.09;45.11;44.21;43.32;42.69;42.65;42.66;42.94;43.31;45.92;46.72;47.29;47.24;46.56;46.81;47.85;46.5;46.99;47.34;47.57;48.0;48.51;48.79;48.94;48.79;49.16;49.45;49.62;49.43;49.53;49.45;49.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;5;6;9;9;9;10;12;13;11;13;7;9;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;12;7;9;12;12;12 11;8;9;4;5;8;8;8;9;11;12;10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12 11;8;9;4;5;8;8;8;9;11;12;10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_A:ARG.69-.;2WJU_A:MET.94-.;2WJU_A:GLU.97-.;2WJU_A:GLY.98-.;2WJU_A:ALA.100-.;2WJU_A:ASP.101-.;2WJU_A:LEU.102-.;2WJU_A:MET.105-.;2WJU_A:LYS.127-.;2WJU_A:ARG.131-.;2WJU_A:TYR.132-.;2WJU_B:HIS.8-.;2WJU_B:TYR.9-.;2WJU_B:SER.10-.;2WJU_B:ILE.12-.;2WJU_B:ARG.13-.;2WJU_B:GLY.14-.;2WJU_B:ARG.15-.;2WJU_B:MET.16-.;2WJU_B:ILE.19-.;2WJU_B:ILE.35-.;2WJU_B:LEU.41-.;2WJU_B:ARG.45-.;2WJU_B:LEU.50-.;2WJU_B:PHE.52-.;2WJU_B:GLN.53-.;2WJU_B:GLN.54-.;2WJU_B:VAL.55-.;2WJU_B:PRO.56-.;2WJU_B:MET.57-.;2WJU_B:VAL.66-.;2WJU_B:GLN.67-.;2WJU_B:THR.68-.;2WJU_B:ARG.69-.;2WJU_B:ALA.70-.;2WJU_B:ILE.71-.;2WJU_B:GLU.104-.;2WJU_B:LEU.107-.;2WJU_B:LEU.108-.;2WJU_B:PHE.111-.;2WJU_B:SER.216-.;2WJU_B:ILE.219-.;2WJU_B:PHE.220-.;2WJU_B:ARG.221-.;2WJU_B:PHE.222-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 30.84;32.03;30.33;31.55;28.74;33.1;33.9;34.96;36.09;36.17;35.94;34.42;31.28;38.52;44.64;32.88;31.56;31.7;30.62;33.01 30.84000015258789;32.029998779296875;30.329999923706055;31.549999237060547;28.740001678466797;33.099998474121094;33.900001525878906;34.96000289916992;36.09000015258789;36.16999816894531;35.94000244140625;34.42000198364258;31.280000686645508;38.52000045776367;44.63999938964844;32.880001068115234;31.559999465942383;31.700000762939453;30.6200008392334;33.0099983215332 23.270000457763672;23.200000762939453;21.600000381469727;22.619999885559082;21.540000915527344;21.600000381469727;22.799999237060547;24.040000915527344;25.695000648498535;24.950000762939453;27.010000228881836;30.6200008392334;27.875000953674316;24.040000915527344;24.459999084472656;33.31999969482422;33.93000030517578;33.209999084472656;31.344999313354492;33.93000030517578 False 20.0 20.0 0.0 0.523345947265625 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_J 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__1__1.A_1.B__1.J 2wju 1 artifact 19 15 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.J B 2 2wju__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 7.3733;10.00785;4.232900000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 15 1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.R B 3 1.A_97_95;1.A_131_129;1.A_127_125;1.B_45_43;1.B_67_65;1.B_68_66;1.B_55_53;1.B_69_67;1.B_54_52;1.B_15_13 1.A_97_95;1.A_101_99;1.A_127_125;1.A_131_129;1.A_132_130;1.B_9_7;1.B_15_13;1.B_41_39;1.B_45_43;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_220_218 15.0 3.26 18.0 1.16 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '928', '1831', '117', '116'] ['48.98', '48.67', '78.35', '77.37', '53.37', '35.34', '34.63', '23.45', '74.27'] ['34.20', '31.00', '30.19', '30.12', '8.20', '5.63', '5.98', '12.33', '33.77'] ['7.01', '0.07', '0.91', '0.34', '3.38', '13.92', '7.09', '5.79', '11.84'] ['3.64', '2.66', '0.91', '0.68', '0.54', '0.00', '0.11', '1.71', '0.00'] ['-48.93', '131.55', '-173.15', '7.33', '-118.24', '-138.49', '40.27', '-86.30', '153.38'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.22', '9.85'] ['1.42', '1.43'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.02', '0.01', '0.02'] ['2.78', '-2.30', '2.07'] ['122.86', '118.86', '119.93'] ['HG13', 'N1'] ['1.96', '2.50'] ['0.46', '0.41'] ['81', '82'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793198 24 2WJU__K__GSH 0.74 0.215 57.63 1.0 20.0 1.0 C 230.0 K 2.0 . True 0.161;0.12;0.144;0.142;0.118;0.12;0.151;0.14;0.156;0.157;0.126;0.122;0.178;0.125;0.125;0.13;0.131;0.215;0.14;0.218;0.199;0.185;0.215;0.119;0.128;0.135;0.194;0.13;0.205;0.174;0.275;0.38;0.218;0.148;0.187;0.189;0.126;0.125;0.137;0.208;0.126;0.151 0.547;-0.245;-0.024;0.212;-0.641;-0.287;0.106;-0.099;0.186;-0.08;-0.366;-0.27;0.301;-0.465;-0.278;-0.01;-0.083;1.414;-0.249;1.476;0.523;0.97;1.3;-0.676;-0.33;-0.201;1.089;-0.079;1.114;0.711;1.615;4.598;0.796;0.231;0.224;0.971;-0.08;-0.31;-0.164;0.414;-0.526;0.352 0.91;0.96;0.948;0.931;0.942;0.969;0.949;0.936;0.949;0.913;0.939;0.923;0.794;0.948;0.924;0.944;0.955;0.954;0.968;0.935;0.958;0.931;0.927;0.947;0.96;0.964;0.911;0.869;0.958;0.9;0.87;0.745;0.9;0.912;0.912;0.958;0.962;0.933;0.958;0.938;0.955;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.9;32.25;32.36;32.43;31.62;30.67;29.44;29.71;28.4;29.52;29.58;29.71;32.25;31.88;31.68;31.51;32.05;32.55;29.93;29.6;29.6;30.32;29.39;29.0;29.3;29.53;28.99;28.77;28.95;29.22;28.6;27.96;27.34;27.54;27.91;27.43;28.38;27.93;29.23;29.06;27.95;27.07;26.4;25.96;25.66;26.42;26.02;27.95;26.36;24.29;24.27;24.37;24.57;24.24;23.68;23.47;23.11;42.89;43.51;43.98;44.05;43.5;43.59;43.64;43.54;47.16;47.35;47.52;47.47;47.36;47.3;47.34;47.08;46.46;46.22;45.9;45.99;46.39;46.82;47.78;48.2;48.36;47.89;48.5;37.71;36.93;36.5;36.85;36.87;36.83;35.76;35.67;34.11;33.84;33.96;34.06;33.3;32.62;31.34;31.09;31.09;30.52;31.2;34.11;34.1;34.09;33.95;34.35;33.29;34.19;34.04;34.41;34.27;34.12;34.13;34.01;34.11;34.47;35.73;36.05;36.1;34.16;34.18;34.2;34.2;34.28;34.26;33.96;33.99;33.58;33.41;33.55;33.37;33.51;33.95;33.12;33.14;32.84;33.0;33.29;32.95;33.78;32.03;30.7;29.88;29.42;29.56;29.95;29.64;29.44;29.02;28.86;28.65;28.77;29.03;28.78;28.72;29.28;27.21;28.01;27.84;27.59;27.17;27.8;27.54;27.27;27.7;27.71;27.62;27.08;27.55;27.0;27.91;28.04;28.69;28.41;29.84;27.54;27.61;27.82;28.03;27.48;27.26;27.22;27.35;27.3;27.13;26.02;27.38;24.24;27.37;28.39;28.66;28.84;28.45;29.65;31.38;32.37;31.88;31.21;31.56;31.9;31.94;31.52;31.44;30.72;31.8;32.26;32.88;33.23;33.07;32.57;32.72;32.87;32.05;39.03;39.7;40.44;40.56;39.7;39.55;38.97;39.64;39.72;39.71;39.88;55.84;56.1;56.33;56.4;55.9;55.86;57.22;57.45;57.86;57.93;57.35;57.28;57.19;57.25;58.39;59.01;59.56;59.81;58.79;58.28;58.02;58.07;58.08;58.0;58.15;60.2;60.77;61.09;61.24;60.71;61.14;61.03;61.83;62.11;61.95;62.44;61.45;61.77;61.83;61.78;61.88;62.04;61.96;62.35;62.4;62.12;61.96;61.97;22.78;23.11;23.37;24.15;22.71;23.26;24.93;26.82;27.66;28.01;27.88;33.05;32.99;32.52;32.56;32.98;32.98;33.3;30.11;28.9;28.53;28.33;28.54;28.97;29.09;30.57;30.69;30.9;27.89;27.37;27.26;27.37;26.86;27.02;27.04;26.54;26.91;27.48;27.87;27.76;28.13;28.17;28.96;29.53;28.93;27.83;27.75;27.82;27.29;27.69;27.89;28.22;27.17;44.43;44.47;44.32;44.46;44.62;45.31;46.69;47.49;48.48;43.4;43.13;42.79;42.69;43.13;43.29;44.11;43.8;43.8;43.6;43.89;42.46;42.28;42.11;41.98;42.16;42.23;42.1;42.03;42.35;42.36;42.53;42.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;12;7;9;12;12;12;12;9;10;5;6;9;9;10;12;13 12;6;8;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12;11;8;9;4;5;8;8;9;11;12 12;6;8;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12;11;8;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_C:TYR.9-.;2WJU_C:SER.10-.;2WJU_C:ILE.12-.;2WJU_C:GLY.14-.;2WJU_C:ARG.15-.;2WJU_C:MET.16-.;2WJU_C:ILE.19-.;2WJU_C:ILE.35-.;2WJU_C:LEU.41-.;2WJU_C:ARG.45-.;2WJU_C:LEU.50-.;2WJU_C:PHE.52-.;2WJU_C:GLN.53-.;2WJU_C:GLN.54-.;2WJU_C:VAL.55-.;2WJU_C:PRO.56-.;2WJU_C:MET.57-.;2WJU_C:VAL.66-.;2WJU_C:GLN.67-.;2WJU_C:THR.68-.;2WJU_C:ARG.69-.;2WJU_C:ALA.70-.;2WJU_C:ILE.71-.;2WJU_C:GLU.104-.;2WJU_C:LEU.107-.;2WJU_C:LEU.108-.;2WJU_C:PHE.111-.;2WJU_C:SER.216-.;2WJU_C:ILE.219-.;2WJU_C:PHE.220-.;2WJU_C:ARG.221-.;2WJU_C:PHE.222-.;2WJU_D:ARG.69-.;2WJU_D:MET.94-.;2WJU_D:GLU.97-.;2WJU_D:GLY.98-.;2WJU_D:ALA.100-.;2WJU_D:ASP.101-.;2WJU_D:LEU.102-.;2WJU_D:LYS.127-.;2WJU_D:ARG.131-.;2WJU_D:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 59.17;58.8;58.48;58.5;58.93;58.11;57.64;56.99;56.68;57.0;57.47;57.05;55.78;57.69;58.98;56.97;56.81;57.39;56.85;57.28 59.16999816894531;58.79999923706055;58.480003356933594;58.5;58.93000030517578;58.1099967956543;57.63999938964844;56.9900016784668;56.68000030517578;57.0;57.470001220703125;57.04999923706055;55.78000259399414;57.689998626708984;58.980003356933594;56.970001220703125;56.80999755859375;57.38999938964844;56.849998474121094;57.28000259399414 29.030000686645508;30.890000343322754;29.23000144958496;28.994999885559082;29.255001068115234;33.5099983215332;33.529998779296875;34.09000015258789;34.18000030517578;34.18000030517578;36.07499885559082;47.34000015258789;43.69999885559082;35.10000038146973;38.970001220703125;56.09000205993652;56.90999984741211;48.5;44.1099967956543;48.42000198364258 False 20.0 20.0 0.0 0.51698899269104 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_K 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__2__1.C_1.D__1.K 2wju 2 artifact 18 12 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.K C 2 2wju__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 35.1939;-46.25635;-15.497200000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 12 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.S C 3 1.C_68_66;1.C_45_43;1.C_67_65;1.C_55_53;1.C_15_13;1.C_69_67;1.D_131_129 1.C_9_7;1.C_15_13;1.C_41_39;1.C_45_43;1.C_52_50;1.C_53_51;1.C_54_52;1.C_55_53;1.C_56_54;1.C_66_64;1.C_67_65;1.C_68_66;1.C_69_67;1.C_220_218;1.D_97_95;1.D_101_99;1.D_127_125;1.D_131_129 15.0 3.13 18.0 1.38 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117', '116'] ['63.85', '66.89', '68.09', '66.77', '52.93', '37.30', '64.76'] ['16.11', '14.29', '29.94', '29.92', '8.31', '8.70', '15.42'] ['13.07', '7.65', '1.50', '1.18', '1.86', '20.38', '33.06'] ['0.00', '0.30', '1.37', '1.14', '0.54', '0.00', '0.00'] ['-76.35', '102.86', '162.77', '-18.02', '-116.72', '-100.89', '132.15'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.01', '9.35'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '303', '9832'] ['113.38', '124.09', '114.19', '112.74', '123.30'] ['3.41', '2.27', '1.12', '3.47', '2.49'] ['0.10', '0.01', '0.98', '0.10', '0.00'] ['2.55', '-2.19', '-3.63', '2.27', '-2.08'] ['122.08', '119.12', '110.11', '120.64', '118.12'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793199 25 2WJU__L__GSH 0.911 0.168 38.8 1.0 20.0 1.0 D 230.0 L 2.0 . True 0.199;0.136;0.145;0.137;0.201;0.166;0.18;0.174;0.107;0.158;0.148;0.14;0.099;0.098;0.126;0.11;0.156;0.155;0.126;0.133;0.136;0.13;0.167;0.153;0.167;0.131;0.16;0.162;0.131;0.152;0.116;0.149;0.218;0.126;0.139;0.154;0.133;0.163;0.136;0.146;0.151;0.199;0.322 0.523;0.009;-0.332;0.131;1.254;0.301;0.131;-0.04;-0.799;0.488;0.176;0.137;-0.592;-0.882;-0.526;-0.305;-0.095;0.36;-0.36;-0.229;-0.182;-0.468;0.389;0.315;0.142;-0.379;0.38;0.535;-0.083;0.229;-0.595;0.264;0.796;-0.08;-0.118;-0.213;-0.238;0.504;0.02;0.013;0.277;0.523;3.504 0.958;0.953;0.943;0.978;0.948;0.93;0.866;0.874;0.955;0.917;0.96;0.926;0.974;0.955;0.942;0.977;0.951;0.959;0.959;0.961;0.931;0.936;0.895;0.942;0.896;0.961;0.928;0.938;0.934;0.962;0.972;0.953;0.9;0.955;0.957;0.89;0.94;0.888;0.934;0.916;0.945;0.843;0.895 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.7;27.71;27.62;27.08;27.55;27.0;27.91;28.04;28.69;28.41;29.84;25.95;26.16;26.09;25.99;25.95;25.97;27.04;26.05;23.92;23.61;23.79;23.09;23.78;22.93;24.07;24.79;22.48;23.64;24.1;24.53;24.86;25.45;25.68;25.81;26.31;25.96;25.71;25.92;25.91;26.05;25.98;27.49;29.58;27.18;29.63;30.57;30.6;30.61;31.22;33.25;36.32;37.71;36.64;30.79;31.17;31.38;31.49;31.05;31.93;33.98;34.84;35.94;31.01;30.52;30.41;30.19;30.63;30.19;29.88;28.46;28.46;27.13;29.12;30.19;30.03;30.18;30.6;29.46;28.89;27.95;28.92;28.02;27.15;28.2;28.36;27.51;26.69;25.95;26.19;26.43;26.4;26.56;25.18;26.13;25.81;25.25;24.78;25.01;25.27;23.69;22.73;21.88;21.91;21.27;19.93;20.97;20.9;25.23;25.49;25.8;25.83;25.4;25.17;26.04;25.35;25.27;25.34;25.41;24.98;24.24;25.19;24.06;23.66;23.54;23.68;23.6;22.91;22.95;22.68;20.44;20.21;16.95;23.07;23.12;22.94;23.35;22.66;22.77;22.4;22.26;23.04;22.61;24.9;26.06;27.85;27.87;28.42;22.47;22.48;22.24;22.32;22.08;23.31;21.99;21.13;24.34;24.3;24.97;25.74;24.09;22.51;23.83;22.04;33.35;33.37;33.54;33.41;33.33;32.86;33.6;32.72;32.14;31.75;31.52;31.28;31.7;32.4;32.41;31.6;30.32;30.51;30.81;30.95;30.39;30.99;32.45;32.74;33.69;34.32;33.21;27.25;26.29;25.92;25.9;25.7;24.55;21.7;23.15;24.72;24.37;25.21;25.48;23.45;22.57;21.82;21.81;20.9;19.8;20.99;25.39;26.02;26.01;25.77;26.69;28.71;31.78;31.94;31.95;25.79;25.47;25.7;26.03;25.44;23.9;23.88;23.62;22.78;25.51;25.61;25.87;25.99;25.62;24.73;25.84;25.78;25.96;25.74;26.27;25.89;25.29;25.38;26.19;26.34;26.67;26.45;26.36;26.83;27.36;26.3;22.6;22.15;22.02;21.6;22.47;21.94;22.48;21.76;21.43;22.01;22.46;21.25;19.42;20.48;19.1;20.78;21.65;21.63;22.01;21.96;21.78;21.19;20.92;22.78;23.11;23.37;24.15;22.71;23.26;24.93;26.82;27.66;28.01;27.88;23.99;24.31;24.64;25.01;23.94;25.17;25.12;25.7;25.4;25.23;24.15;25.78;24.45;29.13;30.12;30.64;31.13;30.25;31.2;32.85;32.37;33.67;34.73;35.43;35.93;35.94;35.4;35.39;36.05;35.29;43.58;44.54;45.53;45.69;44.25;44.25;43.98;44.51;43.57;44.4;44.02;38.0;37.66;37.73;37.6;37.64;37.13;39.7;40.07;40.55;40.74;39.98;39.86;39.68;39.78;41.26;41.95;42.67;42.76;41.76;41.5;41.5;41.96;41.25;41.62;41.41;43.69;44.72;45.28;45.44;44.95;45.69;47.56;49.53;49.73;49.21;50.09;45.89;46.44;46.53;46.82;46.65;47.02;48.06;47.17;47.88;47.15;47.54;46.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;5;6;9;10;10;12;13;11;13;7;9;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;12;7;9;12;12;12 11;8;9;4;5;8;9;9;11;12;10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;11;6;8;11;11;12 11;8;9;4;5;8;9;9;11;12;10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;11;6;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_C:ARG.69-.;2WJU_C:MET.94-.;2WJU_C:GLU.97-.;2WJU_C:GLY.98-.;2WJU_C:ALA.100-.;2WJU_C:ASP.101-.;2WJU_C:GLU.126-.;2WJU_C:LYS.127-.;2WJU_C:ARG.131-.;2WJU_C:TYR.132-.;2WJU_D:HIS.8-.;2WJU_D:TYR.9-.;2WJU_D:SER.10-.;2WJU_D:ILE.12-.;2WJU_D:ARG.13-.;2WJU_D:GLY.14-.;2WJU_D:ARG.15-.;2WJU_D:MET.16-.;2WJU_D:ILE.19-.;2WJU_D:ILE.35-.;2WJU_D:LEU.41-.;2WJU_D:ARG.45-.;2WJU_D:LEU.50-.;2WJU_D:PHE.52-.;2WJU_D:GLN.53-.;2WJU_D:GLN.54-.;2WJU_D:VAL.55-.;2WJU_D:PRO.56-.;2WJU_D:MET.57-.;2WJU_D:VAL.66-.;2WJU_D:GLN.67-.;2WJU_D:THR.68-.;2WJU_D:ARG.69-.;2WJU_D:ALA.70-.;2WJU_D:ILE.71-.;2WJU_D:GLU.104-.;2WJU_D:LEU.107-.;2WJU_D:PHE.111-.;2WJU_D:SER.216-.;2WJU_D:ILE.219-.;2WJU_D:PHE.220-.;2WJU_D:ARG.221-.;2WJU_D:PHE.222-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 36.23;36.38;36.04;36.23;35.65;36.39;37.52;38.12;38.52;38.82;39.54;39.57;38.25;40.2;43.27;40.07;40.82;41.79;40.78;41.72 36.22999954223633;36.380001068115234;36.040000915527344;36.22999954223633;35.64999771118164;36.38999938964844;37.52000045776367;38.119998931884766;38.52000045776367;38.81999969482422;39.540000915527344;39.56999969482422;38.25;40.20000076293945;43.27000045776367;40.06999969482422;40.81999969482422;41.790000915527344;40.78000259399414;41.720001220703125 24.315000534057617;25.440000534057617;23.899999618530273;23.94499969482422;23.899999618530273;25.785000801086426;25.61500072479248;25.84000015258789;27.130001068115234;25.959999084472656;27.869998931884766;31.600000381469727;28.585000038146973;26.010000228881836;25.720001220703125;33.689998626708984;34.579999923706055;32.7400016784668;30.895000457763672;34.150001525878906 False 20.0 20.0 0.0 0.534902811050415 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_L 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__2__1.C_1.D__1.L 2wju 2 artifact 19 11 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.L D 2 2wju__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 25.9415;-26.868000000000002;-20.10185 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 11 1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.T D 3 1.D_45_43;1.D_67_65;1.D_55_53;1.D_54_52;1.D_68_66;1.C_131_129 1.C_97_95;1.C_101_99;1.C_127_125;1.C_131_129;1.D_9_7;1.D_14_12;1.D_15_13;1.D_41_39;1.D_45_43;1.D_52_50;1.D_53_51;1.D_54_52;1.D_55_53;1.D_56_54;1.D_66_64;1.D_67_65;1.D_68_66;1.D_69_67;1.D_220_218 15.0 3.17 18.0 1.17 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '42', '47', '367'] ['85.54', '91.35', '64.37', '74.27', '62.59'] ['25.16', '24.66', '25.72', '50.12', '30.64'] ['20.32', '6.45', '11.66', '26.66', '2.42'] ['0.00', '0.44', '0.00', '0.00', '0.82'] ['-114.83', '65.17', '-146.52', '-21.37', '-149.33'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.14', '9.49'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.07', '0.01', '0.30'] ['2.88', '-2.64', '2.15'] ['123.19', '118.10', '120.21'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793200 26 2WJU__M__GSH 0.849 0.174 40.92 1.0 20.0 1.0 E 230.0 M 2.0 . True 0.13;0.131;0.1;0.099;0.11;0.133;0.17;0.122;0.143;0.125;0.168;0.153;0.174;0.178;0.137;0.136;0.179;0.148;0.178;0.17;0.156;0.203;0.209;0.13;0.158;0.134;0.16;0.149;0.095;0.16;0.154;0.258;0.248;0.226;0.159;0.161;0.197;0.217;0.194;0.165;0.29;0.138;0.147;0.195;0.245 -0.059;-0.063;-0.845;-0.914;-0.305;-0.425;0.638;-0.435;-0.043;-0.385;0.078;0.131;0.711;0.301;-0.292;-0.071;0.825;0.231;0.718;0.185;0.387;0.58;1.397;-0.285;0.223;-0.478;0.26;0.24;-0.658;0.274;0.334;1.371;2.108;0.911;0.434;-0.12;1.1;1.539;0.719;0.545;1.586;-0.521;-0.224;1.211;2.037 0.95;0.909;0.965;0.951;0.974;0.943;0.938;0.975;0.944;0.92;0.885;0.891;0.943;0.83;0.918;0.955;0.976;0.926;0.96;0.952;0.936;0.953;0.953;0.963;0.9;0.908;0.936;0.931;0.887;0.897;0.891;0.827;0.905;0.956;0.958;0.953;0.962;0.949;0.948;0.924;0.629;0.935;0.904;0.924;0.794 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.17;25.57;26.03;25.92;24.91;23.66;22.91;23.55;23.38;22.53;23.3;22.11;26.21;26.66;27.31;27.21;26.62;25.99;28.18;27.9;27.71;28.04;28.1;27.36;27.67;27.88;27.57;27.21;27.21;26.92;27.22;26.91;25.5;22.99;22.82;21.71;22.69;26.5;26.74;26.67;26.82;26.83;26.84;26.5;26.79;26.56;26.87;27.62;28.53;29.89;29.59;31.07;26.06;26.36;26.19;26.06;26.01;26.63;28.24;26.85;26.9;26.45;26.35;26.27;26.44;25.33;25.91;24.87;36.39;36.46;36.81;37.03;36.34;36.19;36.15;35.37;36.52;36.76;36.84;36.71;36.63;36.68;36.15;36.73;36.91;37.06;37.46;37.67;36.79;36.66;35.8;35.8;35.41;35.03;34.64;34.68;33.22;32.78;32.78;33.01;32.08;32.05;30.16;29.52;28.87;29.02;28.86;28.17;26.66;26.2;25.34;25.7;25.75;26.5;29.23;29.78;30.1;30.04;29.97;30.34;31.84;32.78;31.74;30.22;30.27;30.03;30.15;30.14;30.56;31.02;34.27;31.32;29.86;29.56;29.46;29.56;29.64;29.79;29.32;29.23;29.06;28.92;29.19;28.98;28.77;28.79;28.75;28.44;28.49;28.29;27.89;27.87;27.51;26.69;24.76;24.29;23.9;23.63;24.43;23.65;23.74;23.8;23.34;23.55;23.84;22.95;22.65;23.82;23.87;24.5;23.5;23.5;23.47;23.47;23.92;23.66;23.03;23.3;23.08;22.94;23.21;22.98;22.38;22.37;23.99;23.85;24.55;23.8;22.91;23.14;23.02;23.47;23.07;22.85;22.69;23.52;23.66;22.66;21.71;22.41;21.77;24.4;24.93;25.98;26.26;24.56;23.24;20.38;22.39;30.7;31.8;32.56;32.95;31.77;32.52;34.35;34.96;34.33;37.02;37.93;38.51;38.66;37.81;38.01;38.74;38.48;42.9;43.64;44.16;44.14;43.58;43.77;43.37;43.62;43.61;43.72;43.36;50.95;51.22;51.41;51.35;51.27;51.41;52.61;52.52;52.91;52.82;52.56;52.27;51.98;52.12;53.34;53.84;54.31;54.24;53.66;53.46;53.43;53.62;53.56;53.53;53.74;54.99;55.66;55.92;55.95;55.72;56.26;57.08;57.83;57.9;57.04;58.45;56.22;56.5;56.6;56.67;56.68;56.9;57.37;56.96;58.0;57.34;57.6;56.67;31.12;30.88;30.75;30.76;30.91;30.36;29.27;29.55;30.18;27.9;29.9;27.0;27.0;26.74;27.18;26.96;27.22;27.35;27.58;26.61;26.68;26.84;26.82;26.92;27.65;28.89;29.6;29.58;26.68;27.0;27.28;27.3;27.73;28.33;29.05;29.24;28.06;30.13;31.11;32.0;32.43;31.07;31.18;31.27;30.89;41.99;42.97;43.92;43.97;42.86;42.44;42.6;42.46;49.46;49.1;48.39;48.23;49.21;49.72;49.86;50.67;49.21;47.8;47.3;46.66;46.68;47.55;48.01;49.1;49.57;49.84;42.35;42.01;41.69;41.49;41.89;42.12;42.67;43.27;43.31;43.83;42.05;41.28;41.06;41.09;40.98;40.68;40.36;39.97;40.66;39.98;40.16;40.28;40.34;52.27;52.14;52.06;52.01;52.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;12;7;9;12;12;12;12;9;10;5;6;9;9;10;10;12;13;6 12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;11;6;8;11;11;12;11;8;9;4;5;8;8;9;9;11;12;5 12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;11;6;8;11;11;12;11;8;9;4;5;8;8;9;9;11;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_E:TYR.9-.;2WJU_E:SER.10-.;2WJU_E:ILE.12-.;2WJU_E:ARG.13-.;2WJU_E:GLY.14-.;2WJU_E:ARG.15-.;2WJU_E:MET.16-.;2WJU_E:ILE.19-.;2WJU_E:ILE.35-.;2WJU_E:LEU.41-.;2WJU_E:ARG.45-.;2WJU_E:LEU.50-.;2WJU_E:PHE.52-.;2WJU_E:GLN.53-.;2WJU_E:GLN.54-.;2WJU_E:VAL.55-.;2WJU_E:PRO.56-.;2WJU_E:MET.57-.;2WJU_E:VAL.66-.;2WJU_E:GLN.67-.;2WJU_E:THR.68-.;2WJU_E:ARG.69-.;2WJU_E:ALA.70-.;2WJU_E:ILE.71-.;2WJU_E:LEU.72-.;2WJU_E:GLU.104-.;2WJU_E:LEU.107-.;2WJU_E:PHE.111-.;2WJU_E:SER.216-.;2WJU_E:ILE.219-.;2WJU_E:PHE.220-.;2WJU_E:ARG.221-.;2WJU_E:PHE.222-.;2WJU_F:ARG.69-.;2WJU_F:MET.94-.;2WJU_F:GLU.97-.;2WJU_F:GLY.98-.;2WJU_F:ALA.100-.;2WJU_F:ASP.101-.;2WJU_F:MET.105-.;2WJU_F:GLU.126-.;2WJU_F:LYS.127-.;2WJU_F:ARG.131-.;2WJU_F:TYR.132-.;2WJU_G:ALA.2-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 37.7;38.17;36.94;37.55;34.36;38.4;38.48;39.48;38.96;41.14;42.0;42.23;41.43;42.86;45.41;43.12;44.11;45.06;45.05;45.94 37.70000076293945;38.16999816894531;36.94000244140625;37.54999923706055;34.36000061035156;38.400001525878906;38.480003356933594;39.480003356933594;38.96000289916992;41.13999938964844;42.0;42.22999954223633;41.43000030517578;42.86000061035156;45.40999984741211;43.119998931884766;44.1099967956543;45.060001373291016;45.04999923706055;45.94000244140625 27.720001220703125;28.920000076293945;27.635000228881836;26.920000076293945;26.854999542236328;29.21000099182129;29.31999969482422;29.889999389648438;30.414999961853027;30.100000381469727;32.795000076293945;35.974998474121094;35.029998779296875;30.2450008392334;29.824999809265137;38.96000289916992;42.02499961853027;42.084999084472656;40.28000259399414;42.34000015258789 False 20.0 20.0 0.0 0.5453290939331055 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_M 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__3__1.E_1.F__1.M 2wju 3 artifact 17 12 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.M E 2 2wju__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 -15.472050000000001;-55.584199999999996;32.81415 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.U E 3 1.E_68_66;1.E_45_43;1.E_67_65;1.E_55_53;1.E_15_13;1.E_69_67;1.F_131_129;1.F_127_125 1.E_9_7;1.E_15_13;1.E_41_39;1.E_45_43;1.E_53_51;1.E_54_52;1.E_55_53;1.E_56_54;1.E_66_64;1.E_67_65;1.E_68_66;1.E_69_67;1.E_220_218;1.F_97_95;1.F_101_99;1.F_127_125;1.F_131_129 15.0 3.13 18.0 1.28 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '367'] ['52.27', '52.27', '83.66', '82.20', '50.68'] ['29.65', '27.14', '30.24', '30.15', '11.85'] ['8.12', '0.30', '0.29', '5.18', '4.07'] ['1.82', '1.18', '0.46', '0.23', '0.54'] ['-55.17', '125.79', '-178.48', '2.48', '-108.77'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.89', '9.45'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.05', '0.00', '0.04'] ['3.00', '-2.66', '2.08'] ['123.61', '118.05', '119.96'] ['N2'] ['2.48'] ['0.46'] ['88'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793201 27 2WJU__N__GSH 0.783 0.197 45.92 1.0 20.0 1.0 F 230.0 N 2.0 . True 0.203;0.149;0.155;0.205;0.145;0.22;0.118;0.118;0.134;0.142;0.146;0.155;0.097;0.092;0.124;0.166;0.144;0.23;0.168;0.19;0.201;0.096;0.121;0.147;0.187;0.153;0.206;0.214;0.163;0.226;0.129;0.141;0.167;0.168;0.221;0.204;0.256;0.227;0.273;0.292 0.58;-0.279;0.422;1.326;-0.012;0.574;-0.641;-0.293;-0.054;0.176;0.185;0.181;-0.943;-0.596;-0.555;0.564;-0.024;1.549;0.078;0.812;1.221;-0.884;-0.523;0.135;0.961;0.323;1.244;0.821;0.51;0.911;-0.027;-0.08;-0.041;0.407;1.598;1.144;2.065;1.711;1.586;2.938 0.953;0.963;0.945;0.966;0.909;0.892;0.962;0.933;0.928;0.858;0.78;0.949;0.951;0.968;0.946;0.959;0.959;0.754;0.858;0.879;0.899;0.923;0.935;0.9;0.875;0.917;0.951;0.962;0.981;0.956;0.959;0.969;0.908;0.933;0.849;0.762;0.854;0.73;0.814;0.605 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.3;23.08;22.94;23.21;22.98;22.38;22.37;23.99;23.85;24.55;23.8;26.78;26.87;26.71;26.75;27.21;28.57;31.33;31.6;32.64;26.52;26.68;26.81;26.7;27.17;27.33;27.4;27.44;27.24;27.85;28.52;28.66;29.22;28.58;29.29;28.97;30.34;40.46;40.04;39.52;39.37;40.12;40.44;41.14;41.83;43.17;36.55;36.14;35.74;35.82;36.2;35.94;36.03;36.33;35.94;36.29;36.2;35.32;35.04;34.89;34.71;34.76;34.15;33.02;32.99;33.73;32.76;34.1;34.6;41.67;41.19;40.74;40.83;41.19;41.25;40.8;41.21;40.93;41.21;40.12;39.34;39.23;39.1;38.82;37.9;36.88;37.19;35.56;36.4;36.43;37.26;38.98;38.68;38.6;38.71;38.51;38.98;35.11;34.25;33.92;33.88;34.23;33.98;33.94;33.93;33.26;32.8;32.65;32.76;32.55;32.36;30.75;29.25;28.86;28.86;29.07;32.24;31.5;31.38;31.3;31.07;30.93;30.37;30.74;30.94;31.62;33.06;34.05;33.62;33.23;33.13;29.67;28.74;28.09;27.96;28.74;29.27;31.76;30.36;25.77;25.81;25.92;26.15;25.61;25.91;25.07;23.39;60.18;59.82;59.52;59.46;59.75;59.84;59.23;59.74;54.12;53.62;53.3;53.35;53.58;53.86;54.96;55.52;55.51;55.29;55.31;42.35;41.17;40.65;40.55;41.17;40.4;39.64;39.11;38.39;38.35;38.81;39.35;37.88;37.15;36.78;35.99;36.07;35.75;35.61;39.12;39.41;39.8;39.87;39.13;39.07;38.9;38.86;38.18;39.99;40.08;39.99;39.97;40.12;41.16;42.17;43.03;42.94;39.85;39.54;39.49;39.48;39.62;38.89;39.22;39.47;39.28;39.36;39.41;39.07;39.27;39.35;39.23;39.35;39.51;39.76;39.28;38.9;39.75;39.18;36.07;35.17;34.75;34.58;35.33;34.53;35.17;33.97;33.2;32.8;32.35;33.34;33.11;33.26;34.75;32.14;32.21;31.88;31.38;30.98;31.86;32.61;31.88;31.12;30.88;30.75;30.76;30.91;30.36;29.27;29.55;30.18;27.9;29.9;30.16;29.93;29.73;29.73;29.71;29.05;28.59;28.48;28.59;28.61;27.97;28.93;28.18;39.2;40.4;40.92;40.95;40.19;41.13;42.09;42.01;41.61;48.48;49.92;50.87;51.14;50.07;49.98;50.48;49.92;59.18;59.86;60.42;60.6;59.8;59.98;60.02;60.01;59.79;60.04;60.02;65.5;66.06;66.5;66.55;65.93;65.52;68.47;68.64;68.81;68.82;68.62;68.53;68.66;68.4;69.02;69.41;69.73;69.73;69.33;69.11;68.93;68.86;68.7;68.44;68.7;70.1;70.4;70.68;70.75;70.36;70.37;70.53;70.19;70.09;69.76;70.14;70.92;71.16;71.2;71.17;71.2;71.47;71.6;71.57;71.79;71.69;71.62;71.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;10;12;13;11;13;7;9;12;5;12;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;12;7;9;12;12;12 11;9;4;5;8;9;11;12;10;12;6;8;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;11;6;8;11;11;12 11;9;4;5;8;9;11;12;10;12;6;8;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;11;6;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_E:ARG.69-.;2WJU_E:GLU.97-.;2WJU_E:GLY.98-.;2WJU_E:ALA.100-.;2WJU_E:ASP.101-.;2WJU_E:LYS.127-.;2WJU_E:ARG.131-.;2WJU_E:TYR.132-.;2WJU_F:HIS.8-.;2WJU_F:TYR.9-.;2WJU_F:SER.10-.;2WJU_F:ILE.12-.;2WJU_F:ARG.13-.;2WJU_F:GLY.14-.;2WJU_F:ARG.15-.;2WJU_F:MET.16-.;2WJU_F:ILE.19-.;2WJU_F:LEU.41-.;2WJU_F:ARG.45-.;2WJU_F:LEU.50-.;2WJU_F:PHE.52-.;2WJU_F:GLN.53-.;2WJU_F:GLN.54-.;2WJU_F:VAL.55-.;2WJU_F:PRO.56-.;2WJU_F:MET.57-.;2WJU_F:VAL.66-.;2WJU_F:GLN.67-.;2WJU_F:THR.68-.;2WJU_F:ARG.69-.;2WJU_F:ALA.70-.;2WJU_F:ILE.71-.;2WJU_F:GLU.104-.;2WJU_F:LEU.107-.;2WJU_F:PHE.111-.;2WJU_F:SER.216-.;2WJU_F:ILE.219-.;2WJU_F:PHE.220-.;2WJU_F:ARG.221-.;2WJU_F:PHE.222-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 41.97;43.04;42.67;41.74;41.12;43.45;44.66;45.45;44.76;46.57;47.3;47.37;45.4;48.0;50.36;48.5;48.72;49.4;49.19;48.78 41.970001220703125;43.040000915527344;42.66999816894531;41.7400016784668;41.119998931884766;43.45000076293945;44.65999984741211;45.45000076293945;44.76000213623047;46.56999969482422;47.29999923706055;47.369998931884766;45.400001525878906;48.0;50.36000061035156;48.5;48.720001220703125;49.400001525878906;49.189998626708984;48.78000259399414 33.30000114440918;34.75;33.21500015258789;32.479997634887695;33.970001220703125;37.880001068115234;39.27000045776367;39.540000915527344;39.9900016784668;39.85999870300293;42.16999816894531;43.040000915527344;43.029998779296875;40.474998474121094;39.4900016784668;47.29999923706055;48.220001220703125;46.56999969482422;43.03499984741211;45.400001525878906 False 20.0 20.0 0.0 0.4727890491485595 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_N 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__3__1.E_1.F__1.N 2wju 3 artifact 19 13 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.N F 2 2wju__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 -16.6831;-37.477199999999996;45.70770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 13 1.F_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.E;1.F E;F 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.V F 3 1.F_45_43;1.F_67_65;1.F_55_53;1.F_69_67;1.F_54_52;1.F_68_66;1.E_131_129;1.E_127_125 1.E_97_95;1.E_101_99;1.E_127_125;1.E_131_129;1.F_9_7;1.F_15_13;1.F_41_39;1.F_45_43;1.F_50_48;1.F_52_50;1.F_53_51;1.F_54_52;1.F_55_53;1.F_56_54;1.F_66_64;1.F_67_65;1.F_68_66;1.F_69_67;1.F_220_218 15.0 3.14 18.0 1.17 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '439', '42', '47', '367', '928', '1831'] ['52.37', '52.72', '82.57', '81.65', '65.24', '43.90', '52.34', '32.69', '32.43'] ['29.52', '26.67', '30.24', '30.15', '26.98', '25.02', '8.81', '5.82', '6.18'] ['7.94', '0.38', '0.80', '4.63', '10.00', '6.33', '0.17', '11.26', '4.87'] ['1.82', '1.18', '0.68', '0.23', '0.00', '4.26', '0.54', '0.00', '0.11'] ['-55.35', '125.06', '-177.39', '3.03', '148.18', '-89.23', '-114.69', '-141.15', '38.05'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.06', '9.35'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.06', '0.02', '0.16'] ['2.50', '-2.36', '2.11'] ['121.91', '118.74', '120.07'] ['HG13', 'HG13', 'HG12'] ['1.77', '2.45', '2.16'] ['0.66', '0.41', '0.45'] ['5', '7', '6'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793202 28 2WJU__O__GSH 0.798 0.217 63.83 1.0 20.0 1.0 G 230.0 O 2.0 . True 0.179;0.141;0.176;0.152;0.119;0.132;0.119;0.117;0.14;0.156;0.246;0.194;0.183;0.148;0.157;0.128;0.163;0.128;0.155;0.186;0.146;0.184;0.188;0.108;0.204;0.16;0.169;0.157;0.192;0.292;0.135;0.375;0.333;0.233;0.17;0.172;0.153;0.145;0.163;0.178;0.161;0.14 0.685;0.156;0.681;0.125;-0.626;0.05;-0.626;-0.342;-0.099;0.2;1.843;0.451;0.683;0.221;-0.003;-0.422;0.436;-0.044;0.36;0.868;-0.162;0.879;0.365;-0.4;1.095;-0.134;0.425;0.204;1.051;2.737;-0.025;3.052;3.711;1.011;-0.001;0.696;0.4;-0.012;0.508;0.013;-0.023;0.137 0.953;0.904;0.879;0.894;0.924;0.95;0.952;0.964;0.924;0.899;0.865;0.828;0.858;0.906;0.898;0.895;0.875;0.947;0.948;0.867;0.936;0.922;0.956;0.934;0.939;0.896;0.914;0.891;0.884;0.874;0.881;0.657;0.741;0.885;0.9;0.956;0.928;0.95;0.899;0.865;0.856;0.907 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 39.84;39.38;39.24;39.13;39.19;38.37;37.89;37.74;37.88;37.59;39.04;38.71;38.73;38.82;38.24;37.88;37.61;36.53;36.81;36.15;36.58;37.04;38.78;38.8;38.92;38.81;38.9;39.11;37.01;35.94;35.58;35.42;35.77;35.54;36.36;35.34;34.8;34.04;34.0;34.26;33.85;32.37;30.49;30.39;28.32;25.67;27.76;33.7;32.99;32.8;32.8;32.16;31.57;31.05;31.26;31.45;31.15;32.3;33.28;34.55;35.04;35.03;30.63;30.02;29.64;29.6;29.98;29.78;31.15;30.61;30.54;30.52;30.64;30.76;30.71;29.94;30.8;30.32;55.5;55.95;56.37;56.29;55.88;55.57;55.9;55.12;61.57;61.53;61.64;61.74;61.45;61.5;61.75;61.36;59.88;59.81;59.68;59.62;59.9;59.97;60.37;60.43;60.72;60.76;60.33;52.7;51.85;51.24;51.38;51.93;52.1;52.67;51.69;47.57;46.87;46.69;46.76;46.48;45.89;45.28;45.11;44.8;45.1;45.15;46.44;46.27;45.84;45.65;46.27;47.04;48.87;50.09;49.37;45.28;44.71;44.33;44.3;44.79;44.6;44.75;45.57;44.39;43.69;43.08;42.66;42.49;42.83;42.77;42.63;42.4;41.92;41.66;41.43;41.75;42.05;42.33;41.5;41.35;41.32;41.33;41.34;40.03;39.16;39.32;37.89;37.4;37.16;37.09;37.61;37.01;37.55;36.49;36.13;35.76;35.45;35.98;35.82;35.12;33.39;35.26;35.33;34.96;34.92;34.72;34.93;34.98;34.25;34.85;34.96;35.28;35.26;34.78;33.71;32.7;32.26;33.09;32.07;32.68;35.58;35.93;36.27;36.23;35.93;36.23;36.56;36.95;37.05;36.52;36.22;36.78;36.54;35.3;36.24;36.9;37.02;36.31;36.85;37.92;38.78;38.02;41.31;42.12;42.85;42.84;42.06;41.97;41.23;42.02;43.79;44.6;45.25;45.23;44.38;44.26;43.43;43.76;51.39;52.44;53.15;53.08;52.54;52.71;53.12;52.73;53.45;53.26;53.76;65.25;65.97;66.51;66.54;65.92;66.0;65.79;65.92;67.19;67.91;68.47;68.64;67.93;67.86;67.61;67.89;67.87;67.92;67.95;69.15;69.77;70.07;70.17;69.8;70.49;71.97;72.84;73.06;73.25;73.27;70.42;70.75;70.83;70.83;70.97;71.2;71.49;71.33;71.78;71.46;71.58;70.98;34.24;33.81;33.9;34.12;33.6;33.04;32.29;31.36;32.72;32.57;34.14;31.74;31.77;31.93;31.98;31.91;32.43;32.97;35.36;31.45;32.03;32.49;32.63;32.52;34.33;34.53;34.76;34.99;34.47;35.02;35.42;35.71;35.86;35.61;35.65;35.83;36.46;39.88;40.74;41.07;41.23;40.66;40.73;41.42;41.2;52.7;52.37;52.32;52.27;52.17;51.88;51.45;51.92;52.0;53.16;52.97;52.67;52.64;52.91;52.83;52.52;52.02;52.03;51.94;51.1;52.35;52.12;52.13;51.91;52.09;51.99;52.19;51.84;51.94;51.57;51.85;51.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;7;9;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;12;9;12;12;12;12;10;5;6;9;9;10;12;13 10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;8;11;11;12;11;9;4;5;8;8;9;11;12 10;12;6;8;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;8;11;11;12;11;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_G:HIS.8-.;2WJU_G:TYR.9-.;2WJU_G:SER.10-.;2WJU_G:ILE.12-.;2WJU_G:ARG.13-.;2WJU_G:GLY.14-.;2WJU_G:ARG.15-.;2WJU_G:MET.16-.;2WJU_G:ILE.19-.;2WJU_G:ILE.35-.;2WJU_G:LEU.41-.;2WJU_G:ARG.45-.;2WJU_G:LEU.50-.;2WJU_G:PHE.52-.;2WJU_G:GLN.53-.;2WJU_G:GLN.54-.;2WJU_G:VAL.55-.;2WJU_G:PRO.56-.;2WJU_G:MET.57-.;2WJU_G:VAL.66-.;2WJU_G:GLN.67-.;2WJU_G:THR.68-.;2WJU_G:ARG.69-.;2WJU_G:ALA.70-.;2WJU_G:ILE.71-.;2WJU_G:GLU.104-.;2WJU_G:LEU.107-.;2WJU_G:LEU.108-.;2WJU_G:PHE.111-.;2WJU_G:ILE.219-.;2WJU_G:PHE.220-.;2WJU_G:ARG.221-.;2WJU_G:PHE.222-.;2WJU_H:ARG.69-.;2WJU_H:GLU.97-.;2WJU_H:GLY.98-.;2WJU_H:ALA.100-.;2WJU_H:ASP.101-.;2WJU_H:MET.105-.;2WJU_H:LYS.127-.;2WJU_H:ARG.131-.;2WJU_H:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 64.9;64.82;64.79;65.16;64.7;64.33;63.59;63.38;63.52;63.0;63.17;62.93;62.12;63.26;63.19;63.61;63.86;64.25;63.98;64.08 64.9000015258789;64.81999969482422;64.78999328613281;65.15999603271484;64.69999694824219;64.33000183105469;63.59000015258789;63.380001068115234;63.52000045776367;63.0;63.16999816894531;62.93000030517578;62.119998931884766;63.26000213623047;63.189998626708984;63.6099967956543;63.86000061035156;64.25;63.980003356933594;64.08000183105469 35.36000061035156;35.90500068664551;36.47500228881836;36.51500129699707;36.51499938964844;41.75;42.55999946594238;43.689998626708984;44.35999870300293;44.38999938964844;45.64999771118164;52.349998474121094;52.099998474121094;44.494998931884766;42.64499855041504;60.7400016784668;61.5;60.720001220703125;52.0;60.720001220703125 False 20.0 20.0 0.0 0.4910156726837158 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_O 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__4__1.G_1.H__1.O 2wju 4 artifact 20 11 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.O G 2 2wju__4__1.O 1 O GSH SMALLMOLECULE cofactor 11 -20.305349999999997;-90.38999999999999;48.029399999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 11 1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_67_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.G_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.X;1.W H;G 3;3 1.G_68_66;1.G_45_43;1.G_67_65;1.G_55_53;1.G_69_67;1.H_131_129;1.H_101_99;1.H_127_125 1.G_9_7;1.G_14_12;1.G_15_13;1.G_41_39;1.G_45_43;1.G_50_48;1.G_52_50;1.G_53_51;1.G_54_52;1.G_55_53;1.G_56_54;1.G_66_64;1.G_67_65;1.G_68_66;1.G_69_67;1.G_220_218;1.H_97_95;1.H_101_99;1.H_127_125;1.H_131_129 15.0 3.11 18.0 1.2 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['55', '677', '42', '47', '367', '116'] ['96.65', '104.73', '42.79', '75.90', '58.49', '76.26'] ['40.09', '38.16', '16.99', '50.12', '18.44', '37.67'] ['0.61', '0.16', '8.48', '28.29', '7.13', '7.41'] ['1.82', '3.84', '2.38', '0.00', '0.27', '2.59'] ['-134.54', '44.91', '-105.32', '19.74', '-135.61', '157.80'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.11', '9.13'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.05', '0.00', '0.11'] ['2.72', '-2.86', '2.22'] ['122.64', '117.60', '120.44'] ['HB22'] ['2.55'] ['0.42'] ['122'] yes ['CA1'] ['WRONG HAND'] Fail GSH -793203 29 2WJU__P__GSH 0.862 0.169 54.86 1.0 20.0 1.0 H 230.0 P 2.0 . True 0.188;0.149;0.138;0.213;0.173;0.167;0.196;0.196;0.147;0.135;0.108;0.112;0.15;0.124;0.136;0.167;0.134;0.211;0.179;0.198;0.118;0.172;0.125;0.153;0.111;0.123;0.156;0.161;0.146;0.142;0.177;0.233;0.142;0.186;0.165;0.181;0.206;0.147;0.174;0.193;0.23;0.271;0.355 0.365;-0.279;0.147;1.468;0.406;0.389;0.254;0.48;0.273;0.039;-0.443;-0.621;-0.181;-0.079;-0.382;0.582;-0.211;1.226;0.61;0.779;-0.641;0.481;-0.213;-0.061;-0.668;-0.316;0.433;0.471;0.117;-0.22;0.756;1.011;0.205;0.759;-0.067;0.646;1.107;0.202;0.648;0.89;1.768;1.557;4.126 0.956;0.954;0.934;0.947;0.912;0.952;0.872;0.869;0.914;0.914;0.923;0.926;0.91;0.975;0.928;0.938;0.957;0.862;0.857;0.829;0.853;0.898;0.94;0.842;0.932;0.958;0.939;0.915;0.951;0.95;0.914;0.885;0.944;0.94;0.912;0.927;0.846;0.885;0.834;0.884;0.833;0.832;0.687 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.85;34.96;35.28;35.26;34.78;33.71;32.7;32.26;33.09;32.07;32.68;31.16;30.59;30.49;30.1;30.27;29.48;29.02;29.14;27.99;30.35;30.23;30.11;30.47;29.95;30.17;30.3;30.56;30.04;30.69;31.23;31.48;31.94;31.05;32.02;32.16;33.16;31.74;32.12;32.86;32.96;32.17;31.94;30.8;31.39;46.76;46.54;46.15;45.82;46.58;46.84;47.72;48.59;49.91;44.79;44.29;44.06;43.84;44.47;44.14;44.18;44.14;43.96;43.1;44.27;43.72;43.57;43.97;43.81;43.12;42.29;41.5;41.67;41.53;41.0;41.61;41.68;41.19;40.05;39.61;39.39;39.6;39.25;38.51;38.43;38.27;38.01;38.64;39.35;39.02;38.6;38.61;38.45;38.58;38.31;36.61;35.32;34.3;34.34;35.55;35.13;35.45;35.37;32.9;31.6;31.4;31.1;30.92;29.57;28.18;27.18;27.18;28.24;26.0;31.09;30.77;30.53;30.39;30.21;30.32;30.13;30.23;30.55;30.8;30.95;31.15;32.19;31.08;32.54;29.89;29.82;29.47;29.18;29.98;31.6;32.24;32.29;29.01;29.02;29.41;29.8;29.23;28.81;28.97;30.41;56.6;56.86;57.29;57.34;56.82;56.28;56.61;55.76;59.19;59.12;59.05;59.08;59.14;59.33;59.16;59.1;58.94;58.68;58.55;58.69;58.66;58.62;58.58;58.23;57.29;57.12;57.23;57.35;57.08;56.63;56.69;56.03;55.61;55.51;55.31;51.18;50.12;49.56;49.66;50.14;49.66;49.62;49.19;46.28;45.33;45.11;45.24;45.02;44.36;44.12;43.52;43.85;42.92;43.73;44.63;44.27;44.09;44.1;44.29;44.1;43.77;43.22;43.19;43.96;43.61;43.54;43.43;43.6;42.94;42.85;43.19;42.57;43.42;43.3;43.26;43.28;43.28;43.16;42.77;43.33;43.31;43.32;43.26;43.19;43.13;43.37;43.43;43.58;43.71;43.75;43.28;43.22;42.05;42.44;40.37;39.22;38.34;37.86;39.22;39.59;39.22;37.49;36.48;36.12;36.09;36.46;36.04;36.31;35.98;36.71;35.68;34.8;34.52;34.43;34.98;35.43;33.76;34.24;33.81;33.9;34.12;33.6;33.04;32.29;31.36;32.72;32.57;34.14;33.8;33.74;33.61;33.68;33.71;33.49;33.4;34.11;34.27;32.98;31.87;33.04;31.01;37.99;38.65;39.17;39.41;38.53;39.22;39.63;39.9;39.69;43.08;43.97;44.68;44.65;43.9;43.82;44.02;43.77;45.82;46.88;47.75;47.98;46.75;46.43;45.76;44.9;52.46;53.13;53.8;53.78;53.08;53.16;53.16;52.97;53.16;52.93;52.97;57.5;58.02;58.38;58.49;57.98;57.64;61.29;61.58;61.81;61.8;61.6;61.78;61.34;61.61;62.1;62.33;62.69;62.77;62.14;61.97;61.33;61.79;61.31;61.46;61.68;63.11;63.49;63.65;63.78;63.43;63.89;64.37;64.59;64.96;65.07;65.16;63.9;64.15;64.16;64.1;64.28;64.46;64.4;64.51;64.45;64.6;64.55;64.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;7;9;12;5;12;9;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;12;7;9;12;12;12 11;9;4;5;8;8;9;11;12;12;6;8;11;4;11;8;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12 11;9;4;5;8;8;9;11;12;12;6;8;11;4;11;8;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;11;6;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WJU_G:ARG.69-.;2WJU_G:GLU.97-.;2WJU_G:GLY.98-.;2WJU_G:ALA.100-.;2WJU_G:ASP.101-.;2WJU_G:LEU.102-.;2WJU_G:LYS.127-.;2WJU_G:ARG.131-.;2WJU_G:TYR.132-.;2WJU_H:TYR.9-.;2WJU_H:SER.10-.;2WJU_H:ILE.12-.;2WJU_H:ARG.13-.;2WJU_H:GLY.14-.;2WJU_H:ARG.15-.;2WJU_H:MET.16-.;2WJU_H:ILE.19-.;2WJU_H:ILE.35-.;2WJU_H:LEU.41-.;2WJU_H:ASP.42-.;2WJU_H:ARG.45-.;2WJU_H:LEU.50-.;2WJU_H:PHE.52-.;2WJU_H:GLN.53-.;2WJU_H:GLN.54-.;2WJU_H:VAL.55-.;2WJU_H:PRO.56-.;2WJU_H:MET.57-.;2WJU_H:VAL.66-.;2WJU_H:GLN.67-.;2WJU_H:THR.68-.;2WJU_H:ARG.69-.;2WJU_H:ALA.70-.;2WJU_H:ILE.71-.;2WJU_H:GLU.104-.;2WJU_H:LEU.107-.;2WJU_H:LEU.108-.;2WJU_H:PHE.111-.;2WJU_H:SER.216-.;2WJU_H:ILE.219-.;2WJU_H:PHE.220-.;2WJU_H:ARG.221-.;2WJU_H:PHE.222-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 52.13;52.71;51.82;51.82;51.06;53.46;54.18;55.01;55.39;55.93;56.24;55.81;55.42;57.28;59.61;55.76;55.88;55.9;55.96;55.82 52.12999725341797;52.709999084472656;51.81999969482422;51.81999969482422;51.060001373291016;53.46000289916992;54.18000030517578;55.0099983215332;55.38999938964844;55.93000030517578;56.2400016784668;55.80999755859375;55.42000198364258;57.28000259399414;59.6099967956543;55.76000213623047;55.880001068115234;55.900001525878906;55.96000289916992;55.81999969482422 35.980003356933594;37.86000061035156;36.10499954223633;35.43000030517578;36.46000289916992;42.89500045776367;43.14499855041504;43.30999755859375;43.369998931884766;43.540000915527344;43.96000289916992;51.81999969482422;49.89999961853027;43.39500045776367;43.369998931884766;55.5099983215332;55.94500160217285;55.46500015258789;55.349998474121094;50.13999938964844 False 20.0 20.0 0.0 0.5299582481384277 4.188686847686768 2.3 0.2974 0.2456 4.7 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.99 2.66 15117.0 1.6094353153864307 36.96132175536148 35.119998931884766 2.3 2.3 2.50 2WJU True 0.0517999999999999 False False 2WJU_GSH_P 2wju 2009-05-29 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 2wju__4__1.G_1.H__1.P 2wju 4 artifact 21 15 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.P H 2 2wju__4__1.P 1 P GSH SMALLMOLECULE cofactor 11 -35.961200000000005;-97.28694999999999;61.813649999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 15 1.H_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.H_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.H_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.X H 3 1.H_45_43;1.H_53_51;1.H_67_65;1.H_68_66;1.H_55_53;1.H_69_67;1.H_54_52;1.H_15_13;1.G_131_129;1.G_127_125 1.G_97_95;1.G_101_99;1.G_127_125;1.G_131_129;1.H_9_7;1.H_14_12;1.H_15_13;1.H_41_39;1.H_45_43;1.H_52_50;1.H_53_51;1.H_54_52;1.H_55_53;1.H_56_54;1.H_66_64;1.H_67_65;1.H_68_66;1.H_69_67;1.H_219_217;1.H_220_218;1.H_221_219 15.0 3.12 18.0 1.16 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '928', '1831', '116', '285', '285'] ['61.62', '64.04', '71.04', '70.21', '54.40', '26.51', '26.36', '75.45', '66.50', '66.32'] ['18.32', '16.12', '30.04', '30.04', '8.91', '6.28', '6.71', '36.09', '15.72', '15.15'] ['9.10', '3.19', '1.50', '1.07', '6.70', '5.06', '1.24', '9.21', '11.82', '20.57'] ['1.82', '0.15', '0.91', '0.91', '0.82', '0.32', '0.27', '0.86', '0.00', '0.00'] ['-72.39', '107.32', '165.77', '-14.52', '-121.78', '-147.36', '31.94', '156.01', '71.82', '-108.71'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.07', '9.20'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.11', '0.02', '0.10'] ['2.63', '-2.26', '2.28'] ['122.35', '118.95', '120.65'] ['HG13'] ['1.89'] ['0.55'] ['27'] yes ['CA1'] ['WRONG HAND'] Fail GSH -801883 234 1ZHP__C__GSH 0.928 0.226 56.03 1.0 14.0 1.0 A 1002.0 C 3.0 . True 0.139;0.107;0.176;0.128;0.163;0.168;0.147;0.162;0.269;0.146;0.173;0.133;0.182;0.132;0.126;0.341;0.159;0.136;0.367;0.26;0.158;0.19;0.147 -0.812;-0.862;0.051;-0.904;-0.385;-0.122;-0.289;-0.413;0.807;-0.301;-0.237;-0.232;-0.138;-0.502;-0.348;1.374;-0.215;-0.556;1.931;1.151;-0.22;0.229;-0.634 0.927;0.971;0.94;0.973;0.952;0.963;0.976;0.973;0.846;0.966;0.969;0.92;0.937;0.964;0.961;0.902;0.871;0.926;0.813;0.947;0.953;0.917;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.12;40.18;40.69;42.7;38.93;38.95;40.82;39.03;41.18;36.68;36.43;36.02;35.47;36.01;35.64;35.8;36.22;36.26;35.74;36.92;36.19;37.55;38.47;40.73;40.12;41.11;41.11;39.31;39.86;39.21;32.06;31.3;31.74;31.05;32.6;33.55;31.72;28.23;31.15;34.31;35.14;34.67;34.83;34.83;33.97;30.56;42.12;42.56;42.3;44.64;42.69;45.45;45.08;45.84;44.87;46.11;45.02;45.58;42.07;41.59;41.93;41.37;41.11;41.57;40.51;41.3;41.42;39.16;35.78;35.05;35.89;33.86;42.0;44.02;43.38;43.88;46.51;51.13;56.06;61.42;65.45;65.91;66.08;41.74;40.71;40.48;40.3;38.86;40.81;41.09;40.72;40.66;40.6;39.56;41.58;42.27;40.62;42.19;42.52;45.32;44.99;44.16;48.82;54.17;44.81;45.52;46.31;46.47;44.61;44.72;44.23;45.98;46.5;46.4;47.12;46.89;45.24;45.92;46.08;38.45;40.77;44.14;43.28;38.63;36.65;48.94;53.82;55.83;56.24;54.91;57.96;60.63;62.93;63.09;58.33;60.13;60.49;59.87;61.2;64.22;64.95;64.08;65.0;64.63;61.41;62.53;62.78;62.53;62.98;64.35;65.02;65.1;62.63;62.27;59.93;58.82;65.48;70.08;73.79;75.18;75.31;57.91;55.39;53.33;52.29;55.2;53.34;54.67;50.89;48.46;47.67;46.57;46.31;46.3;45.51;46.27;44.65;45.58;45.01;45.79;45.39;46.18;46.7;45.34;43.02;42.17;48.98;52.74;54.46;54.23;54.79;56.11;41.39;39.14;39.22;40.13;37.51;37.56;35.32;32.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;13;6;10;12;8;9;7;9;8;7;10;11;9;10;8;15;11;9 9;7;14;8;8;12;5;9;11;7;8;6;8;7;6;9;10;8;9;7;14;10;8 9;7;14;8;8;12;5;9;11;7;8;6;8;7;6;9;10;8;9;7;14;10;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1ZHP_A:GLU.11-.;1ZHP_A:PRO.13-.;1ZHP_A:TRP.14-.;1ZHP_A:ILE.33-.;1ZHP_A:ILE.34-.;1ZHP_A:TYR.105-.;1ZHP_A:ALA.106-.;1ZHP_A:GLN.109-.;1ZHP_A:ARG.110-.;1ZHP_A:PRO.111-.;1ZHP_A:ILE.112-.;1ZHP_A:CYS.113-.;1ZHP_A:LEU.114-.;1ZHP_A:PRO.115-.;1ZHP_A:CYS.194-.;1ZHP_A:LYS.195-.;1ZHP_A:HIS.196-.;1ZHP_A:ASN.197-.;1ZHP_A:GLU.198-.;1ZHP_A:VAL.199-.;1ZHP_A:TRP.200-.;1ZHP_A:HIS.201-.;1ZHP_A:LEU.202-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 14.0 14.0 0.0 False 56.68;57.52;57.48;56.12;55.28;56.88;58.8;55.97;54.33;56.54;55.37;54.57;53.99;54.91 56.68000030517578;57.52000045776367;57.480003356933594;56.119998931884766;55.28000259399414;56.880001068115234;58.79999923706055;55.970001220703125;54.32999801635742;56.540000915527344;55.369998931884766;54.56999969482422;53.9900016784668;54.90999984741211 52.55999946594238;45.84000015258789;45.05000114440918;46.30999755859375;45.84000015258789;46.70000076293945;51.12999725341797;45.55000114440918;48.06500053405762;46.27000045776367;45.92500114440918;46.29999923706055;53.334999084472656;45.31999969482422 False 14.0 14.0 0.0 0.0910501480102539 0.242274522781372 2.7 0.257 0.208 13.34 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.85 2.95 1953.0 2.091937646952612 44.51353525246884 42.790000915527344 2.7 2.7 3.3 1ZHP True 0.049 False True 1ZHP_GSH_C 1zhp 2005-04-26 monomeric X-RAY DIFFRACTION HYDROLASE, BLOOD CLOTTING 8.5 2.7 1zhp__1__1.A__1.C 1zhp 1 artifact 12 5 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-2,UniProt__P03951,UniProt__P03951-1 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-2,UniProt__P03951,UniProt__P03951-1 1.C A 3 1zhp__1__1.C 1 C GSH SMALLMOLECULE cofactor 7 32.85321428571428;26.232714285714284;63.39128571428571 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)C [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[S] 219.043952832 -1.1105999999999998 3.0 4.0 0.0 14.0 False False True True 4 12 5 1.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_110_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-2,UniProt__P03951,UniProt__P03951-1 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-2,UniProt__P03951,UniProt__P03951-1 1.A_113_112;1.A_111_110;1.A_110_109;1.A_200_199 1.A_13_12;1.A_14_13;1.A_105_104;1.A_110_109;1.A_111_110;1.A_112_111;1.A_113_112;1.A_114_113;1.A_198_197;1.A_199_198;1.A_200_199;1.A_201_200 7.0 2.12 13.0 1.57 16.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['106.54', '105.65'] ['38.83', '38.35'] ['5.80', '4.27'] ['0.70', '1.05'] ['-135.84', '45.77'] ['CG1,CD1', 'CB2,CA2'] ['4432', '34'] ['1.50', '1.53'] ['0.02', '0.01'] ['0.00', '0.03'] ['2.87', '5.89'] ['1.56', '1.59'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '34', '655'] ['111.28', '114.19', '121.37'] ['1.43', '1.12', '2.48'] ['0.69', '0.35', '0.08'] ['2.60', '2.53', '2.11'] ['115.00', '117.04', '126.61'] Pass GSH -809268 0 3ZML__C__GSH 0.97 0.084 9.66 1.0 20.0 1.0 A 1222.0 C 2.0 . True 0.091;0.124;0.103;0.102;0.12;0.086;0.113;0.095;0.09;0.067;0.086;0.08;0.083;0.083;0.071;0.076;0.063;0.095;0.077;0.076;0.072;0.057;0.097;0.096;0.105;0.087;0.079;0.08;0.146;0.099;0.098;0.081;0.092;0.085;0.087;0.076;0.063;0.088;0.092;0.099;0.113;0.095;0.112;0.085;0.082;0.106;0.131;0.12;0.1;0.164;0.116;0.132;0.116;0.095;0.136;0.084;0.087 -0.165;0.699;0.131;0.173;0.539;0.155;-0.047;0.126;-0.104;-0.807;-0.296;-0.299;-0.374;-0.204;-0.534;-0.631;-0.616;0.07;-0.54;-0.356;-0.574;-0.757;-0.446;-0.004;0.168;-0.054;-0.487;-0.341;1.275;-0.417;0.035;-0.166;0.048;-0.234;-0.479;-0.401;-0.947;-0.243;0.048;0.279;0.323;-0.023;0.439;-0.322;-0.338;0.374;0.882;0.448;0.272;0.541;0.381;0.83;0.574;-0.346;1.282;-0.723;-0.27 0.95;0.954;0.958;0.957;0.967;0.987;0.972;0.961;0.975;0.969;0.96;0.937;0.947;0.94;0.955;0.955;0.96;0.929;0.955;0.953;0.968;0.973;0.97;0.968;0.971;0.975;0.964;0.98;0.971;0.959;0.98;0.989;0.967;0.975;0.939;0.964;0.965;0.953;0.915;0.921;0.943;0.985;0.977;0.961;0.986;0.975;0.969;0.974;0.965;0.949;0.973;0.981;0.96;0.97;0.917;0.947;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.96;9.82;9.64;9.28;10.92;12.38;13.11;13.82;10.68;11.63;9.84;10.01;14.42;18.39;21.01;18.56;8.98;8.43;7.88;9.04;8.09;9.07;7.62;7.48;6.95;7.28;7.7;7.5;7.62;6.91;6.85;6.52;6.42;7.22;6.8;7.52;7.37;8.34;8.06;8.13;8.17;8.96;8.28;7.85;7.58;7.39;7.77;8.28;7.97;8.4;8.39;9.34;9.06;7.32;7.37;6.75;7.25;7.0;6.28;6.78;7.2;8.19;6.57;6.85;6.27;11.85;11.5;11.36;11.49;11.88;12.73;13.16;14.02;9.89;11.43;11.94;12.97;11.14;11.57;11.82;10.7;10.81;11.88;12.62;12.68;10.93;12.08;13.37;11.25;12.11;12.33;13.43;14.4;17.03;22.67;16.48;15.59;16.12;17.31;15.44;13.87;13.7;13.52;13.56;12.19;11.62;11.09;11.19;11.26;10.56;13.11;11.35;10.36;9.77;11.5;11.5;11.58;10.38;10.26;9.12;8.71;8.94;9.5;10.11;11.86;11.91;10.63;9.05;8.8;8.79;8.72;10.0;9.0;9.28;8.76;9.55;9.16;8.68;9.13;8.81;8.74;9.06;8.6;8.64;8.45;8.24;7.82;8.49;8.58;8.46;8.76;8.91;7.81;7.59;8.21;7.75;7.87;7.93;7.68;7.87;8.73;9.51;9.63;9.55;10.05;9.71;10.48;9.35;9.08;10.15;10.56;11.83;10.3;8.39;8.05;7.53;7.25;7.94;8.23;7.75;8.71;8.44;7.14;6.96;6.58;6.61;6.86;7.07;6.2;7.03;7.3;8.7;7.15;7.16;7.26;7.37;7.65;7.96;6.68;7.46;7.59;8.02;7.66;7.42;7.8;8.07;8.52;8.02;8.13;7.97;8.61;7.75;8.71;8.37;9.39;9.35;10.0;11.78;12.58;6.57;6.25;6.7;6.23;6.56;6.43;6.4;6.17;7.52;8.06;7.72;7.21;9.34;10.32;11.86;13.19;11.62;7.8;7.46;7.7;7.39;7.63;7.51;7.55;8.14;7.83;9.19;7.13;7.37;7.48;7.07;8.11;7.51;8.26;8.48;7.77;8.32;9.19;7.32;7.71;7.84;7.82;8.05;9.48;12.3;14.49;7.97;8.59;8.84;9.37;8.48;11.59;10.87;13.32;13.8;12.31;13.6;8.92;8.16;8.43;8.48;7.93;8.1;8.48;8.48;8.22;8.69;7.79;8.54;9.34;8.72;8.47;9.79;13.52;16.02;17.5;17.39;9.87;10.39;11.12;13.33;10.39;10.25;11.61;10.55;12.49;11.41;13.24;14.68;11.5;11.31;13.35;12.39;14.89;12.29;14.48;12.24;13.2;13.45;14.9;14.05;16.64;18.91;16.61;19.35;16.73;19.1;22.73;7.79;7.87;8.08;8.33;8.48;10.14;8.7;8.67;8.12;9.08;7.95;9.51;8.21;7.5;8.03;7.66;7.71;8.7;7.39;9.49;9.22;9.22;9.29;9.12;9.02;8.8;9.54;7.77;8.1;7.51;7.65;8.27;8.35;8.77;9.26;8.14;7.58;7.66;7.82;7.75;6.83;6.52;6.76;7.09;6.65;6.91;6.57;7.05;6.56;6.81;6.88;7.13;6.39;6.34;6.55;6.59;6.62;6.18;7.42;8.04;7.55;7.41;8.41;9.08;8.82;9.58;9.62;10.28;9.36;7.57;7.33;7.26;6.72;8.39;8.5;10.28;11.22;10.9;6.88;6.86;6.47;7.21;7.34;7.76;6.22;7.13;6.73;8.07;6.55;6.67;6.76;7.04;6.72;6.64;7.78;5.99;6.28;6.72;7.0;6.76;6.87;7.33;8.05;8.31;9.32;9.32;9.46;10.07;9.13;9.39;12.58;16.71;19.35;16.89;19.01;18.05;19.77;21.48;7.94;8.51;8.0;8.48;9.75;10.81;14.15;16.78;19.89;7.75;7.98;7.53;7.97;7.91;7.18;7.24;7.38 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;9;10;7;5;12;9;12;12;10;9;12;13;7;7;8;9;9;6;9;11;12;10;7;5;8;12;13;10;9 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;8;11;11;9;8;11;12;6;6;7;8;8;5;8;10;11;9;6;4;7;11;12;9;8 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;8;11;11;9;8;11;12;6;6;7;8;8;5;8;10;11;9;6;4;7;11;12;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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3ZML_A:LEU.11-.;3ZML_A:LEU.13-.;3ZML_A:SER.14-.;3ZML_A:PRO.15-.;3ZML_A:PRO.16-.;3ZML_A:CYS.17-.;3ZML_A:ARG.18-.;3ZML_A:ALA.19-.;3ZML_A:VAL.20-.;3ZML_A:ILE.36-.;3ZML_A:LEU.38-.;3ZML_A:HIS.43-.;3ZML_A:LEU.44-.;3ZML_A:PHE.48-.;3ZML_A:ASN.52-.;3ZML_A:GLN.54-.;3ZML_A:HIS.55-.;3ZML_A:THR.56-.;3ZML_A:ILE.57-.;3ZML_A:PRO.58-.;3ZML_A:VAL.59-.;3ZML_A:THR.68-.;3ZML_A:GLU.69-.;3ZML_A:SER.70-.;3ZML_A:HIS.71-.;3ZML_A:ALA.72-.;3ZML_A:ILE.73-.;3ZML_A:MET.74-.;3ZML_A:LEU.102-.;3ZML_A:GLU.105-.;3ZML_A:SER.106-.;3ZML_A:GLY.107-.;3ZML_A:PHE.110-.;3ZML_A:MET.113-.;3ZML_A:ARG.114-.;3ZML_A:PHE.117-.;3ZML_A:GLU.118-.;3ZML_A:LEU.121-.;3ZML_A:PHE.122-.;3ZML_A:TYR.123-.;3ZML_A:SER.163-.;3ZML_A:SER.166-.;3ZML_A:THR.167-.;3ZML_A:LEU.209-.;3ZML_B:ASN.99-.;3ZML_B:ALA.100-.;3ZML_B:LEU.102-.;3ZML_B:HIS.103-.;3ZML_B:PHE.104-.;3ZML_B:GLU.105-.;3ZML_B:SER.106-.;3ZML_B:GLY.107-.;3ZML_B:VAL.108-.;3ZML_B:ARG.112-.;3ZML_B:TYR.135-.;3ZML_B:LYS.138-.;3ZML_B:LEU.142-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 9.17;9.63;9.18;10.22;8.05;9.44;9.18;8.63;9.87;8.93;9.05;9.11;8.28;9.37;10.61;8.92;10.62;11.41;12.03;11.59 9.170000076293945;9.630000114440918;9.180000305175781;10.220000267028809;8.050000190734863;9.4399995803833;9.180000305175781;8.630000114440918;9.869999885559082;8.929999351501465;9.050000190734863;9.110000610351562;8.279999732971191;9.369999885559082;10.610000610351562;8.920000076293945;10.620000839233398;11.40999984741211;12.029999732971191;11.59000015258789 7.7749998569488525;8.110000610351562;8.210000038146973;7.820000171661377;8.25;8.320000648498535;8.680000305175781;8.775000095367432;9.0600004196167;8.800000190734863;9.110000610351562;9.550000190734863;9.59000015258789;8.979999542236328;8.929999351501465;10.40999984741211;11.260000228881836;11.285000324249268;11.53499984741211;10.899999618530273 False 20.0 20.0 0.0 0.4150140285491943 0.8319001197814941 1.64 0.21 0.19 4.25 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.6 0.92 4100.0 1.2064051606331048 15.460285428442608 12.774999618530272 1.639 1.64 3.40 3ZML True 0.0199999999999999 False True 3ZML_GSH_C 3zml 2013-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.639 3zml__1__1.A__1.C 3zml 1 artifact 26 15 1.A A 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.C A 2 3zml__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -0.9343499999999999;4.545850000000001;-8.294200000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 15 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_57_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_69_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_114_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:hydrophobic_contacts;1.A_110_type:hydrophobic_contacts;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.E;1.F A;B 3;3 1.A_43_37;1.A_57_51;1.A_55_49;1.A_110_104;1.A_71_65;1.A_16_10;1.A_114_108;1.A_69_63;1.A_70_64 1.A_13_7;1.A_14_8;1.A_15_9;1.A_16_10;1.A_38_32;1.A_43_37;1.A_44_38;1.A_54_48;1.A_55_49;1.A_56_50;1.A_57_51;1.A_58_52;1.A_68_62;1.A_69_63;1.A_70_64;1.A_71_65;1.A_105_99;1.A_106_100;1.A_110_104;1.A_113_107;1.A_114_108;1.A_118_112;1.A_122_116;1.B_103_98;1.B_104_99;1.B_107_102 15.0 1.08 12.0 1.06 15.0 ['CA3,N3'] ['4520'] ['1.46'] ['0.02'] ['0.00'] ['2.50'] ['1.50'] ['O2,C2,N3'] ['1637'] ['122.99'] ['2.15'] ['0.00'] ['2.07'] ['127.44'] Pass GSH -809269 1 3ZML__D__GSH 0.97 0.093 10.72 1.0 20.0 1.0 B 1222.0 D 2.0 . 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A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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3ZML_A:ASN.99-.;3ZML_A:ALA.100-.;3ZML_A:LEU.102-.;3ZML_A:HIS.103-.;3ZML_A:PHE.104-.;3ZML_A:GLU.105-.;3ZML_A:SER.106-.;3ZML_A:GLY.107-.;3ZML_A:VAL.108-.;3ZML_A:ARG.112-.;3ZML_A:TYR.135-.;3ZML_A:LYS.138-.;3ZML_A:LEU.142-.;3ZML_B:LEU.11-.;3ZML_B:LEU.13-.;3ZML_B:SER.14-.;3ZML_B:PRO.15-.;3ZML_B:PRO.16-.;3ZML_B:CYS.17-.;3ZML_B:ARG.18-.;3ZML_B:ALA.19-.;3ZML_B:VAL.20-.;3ZML_B:ILE.36-.;3ZML_B:LEU.38-.;3ZML_B:HIS.43-.;3ZML_B:LEU.44-.;3ZML_B:PHE.48-.;3ZML_B:MET.49-.;3ZML_B:ASN.52-.;3ZML_B:GLN.54-.;3ZML_B:HIS.55-.;3ZML_B:THR.56-.;3ZML_B:ILE.57-.;3ZML_B:PRO.58-.;3ZML_B:VAL.59-.;3ZML_B:THR.68-.;3ZML_B:GLU.69-.;3ZML_B:SER.70-.;3ZML_B:HIS.71-.;3ZML_B:ALA.72-.;3ZML_B:ILE.73-.;3ZML_B:MET.74-.;3ZML_B:LEU.102-.;3ZML_B:GLU.105-.;3ZML_B:SER.106-.;3ZML_B:GLY.107-.;3ZML_B:PHE.110-.;3ZML_B:MET.113-.;3ZML_B:ARG.114-.;3ZML_B:PHE.117-.;3ZML_B:GLU.118-.;3ZML_B:LEU.121-.;3ZML_B:PHE.122-.;3ZML_B:TYR.123-.;3ZML_B:SER.163-.;3ZML_B:SER.166-.;3ZML_B:THR.167-.;3ZML_B:LEU.209-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 11.08;9.9;9.95;8.67;9.67;10.23;9.51;10.44;10.3;9.43;9.66;10.02;10.03;9.52;11.49;9.94;12.51;13.61;14.06;14.32 11.079999923706055;9.899999618530273;9.949999809265137;8.670000076293945;9.670000076293945;10.229999542236328;9.510000228881836;10.4399995803833;10.300000190734863;9.429999351501465;9.660000801086426;10.020000457763672;10.029999732971191;9.520000457763672;11.489999771118164;9.9399995803833;12.510000228881836;13.610000610351562;14.0600004196167;14.320000648498535 7.900000333786011;8.474999904632568;8.474999904632568;8.510000228881836;8.039999961853027;8.775000095367432;9.4399995803833;9.665000438690186;10.079999923706055;9.729999542236328;10.264999866485596;10.989999771118164;11.199999809265137;9.699999809265137;9.295000076293945;11.670000076293945;13.135000228881836;13.010000228881836;12.5600004196167;13.65000057220459 False 20.0 20.0 0.0 0.3989686965942383 0.8319001197814941 1.64 0.21 0.19 4.25 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.6 0.92 4100.0 1.2064051606331048 15.460285428442608 12.774999618530272 1.639 1.64 3.40 3ZML True 0.0199999999999999 False True 3ZML_GSH_D 3zml 2013-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.639 3zml__1__1.B__1.D 3zml 1 artifact 26 19 1.B B 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.D B 2 3zml__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -13.549850000000001;-2.9417;-24.2949 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 19 1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_114_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_114_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_114_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_114_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.B_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_16_type:hydrophobic_contacts;1.B_110_type:hydrophobic_contacts;1.B_43_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.B_43_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_71_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__G0XSZ1 1.E;1.F A;B 3;3 1.B_43_38;1.B_114_109;1.B_69_64;1.B_55_50;1.B_71_66;1.B_16_11;1.B_110_105;1.B_57_52;1.B_70_65 1.A_103_97;1.A_104_98;1.A_107_101;1.A_112_106;1.B_14_9;1.B_15_10;1.B_16_11;1.B_38_33;1.B_43_38;1.B_44_39;1.B_54_49;1.B_55_50;1.B_56_51;1.B_57_52;1.B_58_53;1.B_68_63;1.B_69_64;1.B_70_65;1.B_71_66;1.B_105_100;1.B_106_101;1.B_110_105;1.B_113_108;1.B_114_109;1.B_118_113;1.B_122_117 15.0 1.09 12.0 1.32 15.0 ['CA1,N1'] ['21'] ['1.47'] ['0.02'] ['0.00'] ['2.18'] ['1.52'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['0.21', '0.38'] ['-2.57', '2.66'] ['111.30', '115.56'] Pass GSH -810954 115 2WDU__D__GSH__B 0.861 0.131 16.52 0.475 20.0 1.0 A 301.0 D 3.0 . B True 0.079;0.121;0.121;0.153;0.088;0.108;0.107;0.138;0.11;0.243;0.144;0.123;0.092;0.115;0.088;0.068;0.111;0.144;0.128;0.098;0.083;0.098;0.073;0.119;0.097;0.1;0.091;0.086;0.102;0.156;0.122;0.225;0.088;0.111;0.075;0.075;0.082;0.075;0.077;0.078;0.1;0.099;0.098;0.095;0.175 -0.213;0.875;0.86;1.756;-0.029;-0.13;0.396;1.091;0.552;3.157;1.734;0.6;-0.598;0.463;-0.029;-0.42;-0.08;1.305;0.701;0.018;-0.154;-0.263;-0.8;0.438;0.024;0.239;-0.166;-0.608;0.36;0.669;0.902;1.817;-0.463;0.369;-0.283;-0.77;0.038;-0.77;-0.478;-0.505;-0.016;0.157;0.018;-0.06;nan 0.947;0.905;0.84;0.812;0.919;0.908;0.923;0.907;0.867;0.866;0.811;0.811;0.939;0.88;0.931;0.947;0.883;0.853;0.924;0.934;0.929;0.925;0.97;0.921;0.976;0.922;0.951;0.928;0.886;0.922;0.831;0.727;0.945;0.94;0.97;0.951;0.972;0.943;0.945;0.954;0.921;0.893;0.932;0.938;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.4;10.78;12.11;11.75;12.92;9.22;17.11;10.32;16.12;11.23;15.18;14.51;16.15;16.68;12.47;12.85;18.8;17.53;13.09;12.15;14.83;13.72;12.98;10.98;13.72;15.95;14.28;14.13;17.36;14.33;14.44;12.94;18.7;12.65;16.81;14.23;14.82;13.9;16.19;16.92;14.19;17.98;22.73;26.96;23.76;26.6;25.22;26.92;14.47;14.62;14.19;14.99;13.71;13.11;11.56;12.66;13.5;10.34;12.74;11.16;21.52;13.14;16.09;10.93;12.46;10.77;10.83;15.6;12.04;10.08;10.74;11.55;8.51;11.53;13.87;13.65;21.07;19.6;21.22;19.71;17.31;17.35;16.46;15.57;14.45;12.76;15.03;22.66;23.97;25.19;22.94;27.22;35.58;45.44;44.26;16.87;18.33;16.96;18.39;15.01;17.62;14.89;14.3;14.53;12.86;12.49;15.67;14.36;14.89;20.05;21.21;20.46;21.72;20.91;21.26;22.31;11.82;12.67;13.0;14.55;13.0;11.32;14.73;18.14;23.1;13.79;14.15;15.3;15.74;14.39;15.01;13.49;20.25;17.42;21.59;18.44;20.72;17.89;14.22;14.6;14.86;12.11;10.09;10.02;11.34;10.68;14.56;24.68;29.58;24.53;27.9;27.28;9.19;11.32;14.55;17.12;11.62;13.86;9.73;12.24;13.4;11.74;12.77;12.73;17.6;14.57;11.73;8.04;11.02;12.86;13.16;15.34;19.25;12.79;12.75;12.49;10.4;11.39;11.79;11.69;16.58;15.42;20.22;18.87;18.99;18.43;10.49;10.56;7.95;12.26;12.53;17.07;19.86;18.91;22.17;9.97;13.42;10.25;10.4;9.34;10.24;14.81;12.62;14.13;10.62;8.92;9.98;10.27;13.59;12.1;9.65;11.22;12.92;11.85;14.16;12.78;15.97;18.65;9.36;10.89;11.38;10.07;11.67;9.56;10.4;10.25;12.16;13.14;12.34;13.24;10.46;12.15;11.58;12.5;10.57;12.25;10.69;10.89;15.7;15.49;13.17;11.08;11.33;12.67;9.79;14.81;15.97;12.35;15.43;17.55;16.21;17.98;9.1;14.87;12.99;12.89;14.77;29.25;43.98;57.56;60.82;60.64;61.18;14.17;18.46;15.43;17.64;18.8;19.84;20.37;21.05;23.64;24.85;21.45;29.04;19.85;25.32;27.29;29.58;25.79;30.22;39.74;48.52;55.06;55.02;53.07;10.06;12.55;11.32;12.85;11.99;9.33;11.33;11.09;21.13;16.59;14.66;11.25;11.58;11.44;10.72;11.34;12.34;12.83;10.21;10.6;10.79;6.3;10.5;9.86;9.42;7.86;10.98;9.04;9.47;10.25;12.97;10.23;8.31;7.87;12.48;10.23;11.26;12.59;9.56;9.0;10.67;11.8;11.54;13.89;17.41;16.24;13.12;9.79;10.69;9.3;10.85;11.55;15.79;16.15;11.44;10.44;10.71;12.0;10.34;15.98;23.76;16.57;20.79;21.36;20.76;14.53;16.46;22.54;26.52;27.87;32.34;11.84;13.25;12.77;11.16;13.74;18.42;16.9;10.97;11.74;11.52;14.19;13.19;13.78;12.32;15.56;11.81;10.14;11.08;11.31;9.51;9.27;12.05;13.54;40.38;41.08;36.93;42.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;. 15;13;12;12;5;12;6;9;12;9;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13;12;12;9;5;10;7;10;9;9;9;8;9;9;4 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;11;8;4;9;6;9;8;8;8;7;8;8;4 14;12;11;11;4;11;5;8;11;8;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;11;11;8;4;9;6;9;8;8;8;7;8;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WDU_A:TRP.9-.;2WDU_A:TYR.10-.;2WDU_A:PHE.11-.;2WDU_A:PHE.13-.;2WDU_A:GLY.15-.;2WDU_A:ARG.16-.;2WDU_A:ALA.17-.;2WDU_A:ILE.20-.;2WDU_A:PHE.36-.;2WDU_A:MET.38-.;2WDU_A:TRP.41-.;2WDU_A:PRO.42-.;2WDU_A:LYS.45-.;2WDU_A:LEU.48-.;2WDU_A:GLY.50-.;2WDU_A:GLY.51-.;2WDU_A:ARG.52-.;2WDU_A:VAL.53-.;2WDU_A:PRO.54-.;2WDU_A:LEU.55-.;2WDU_A:TYR.68-.;2WDU_A:GLN.69-.;2WDU_A:GLU.70-.;2WDU_A:SER.71-.;2WDU_A:MET.72-.;2WDU_A:ALA.73-.;2WDU_A:ILE.74-.;2WDU_A:GLU.103-.;2WDU_A:TYR.106-.;2WDU_A:ARG.107-.;2WDU_A:TYR.110-.;2WDU_A:ARG.114-.;2WDU_B:ARG.97-.;2WDU_B:ILE.99-.;2WDU_B:GLY.100-.;2WDU_B:GLU.101-.;2WDU_B:CYS.102-.;2WDU_B:GLU.103-.;2WDU_B:ASP.104-.;2WDU_B:LEU.105-.;2WDU_B:ASN.131-.;2WDU_B:THR.134-.;2WDU_B:LEU.135-.;2WDU_B:LEU.138-.;2WDU_G:DMS..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 9.33;9.72;16.34;9.71;13.15;10.76;13.52;18.98;20.21;14.26;14.29;14.28;14.38;22.94;37.94;17.35;15.94;23.5;22.25;25.49 9.329999923706055;9.720000267028809;16.34000015258789;9.710000038146973;13.15000057220459;10.760000228881836;13.520000457763672;18.979999542236328;20.21000099182129;14.260000228881836;14.289999961853027;14.279999732971191;14.380000114440918;22.940000534057617;37.94000244140625;17.349998474121094;15.9399995803833;23.5;22.25;25.489999771118164 13.15000057220459;13.399999618530273;13.40999984741211;12.774999618530273;13.520000457763672;14.260000228881836;14.279999732971191;14.565000057220459;15.949999809265137;14.565000057220459;15.204999923706055;15.019999980926514;14.600000381469727;14.569999694824219;17.050000190734863;15.9399995803833;16.854999542236328;16.90999984741211;17.349998474121094;17.234999656677246 False 20.0 20.0 0.0 0.3197450637817383 3.107478141784668 1.62 0.2238 0.1909 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.13 7.14 4152.0 1.7906919557281886 22.04394356741659 18.52500057220459 1.62 1.61 1.70 2WDU True 0.0329 False False 2WDU_GSH_D 2wdu 2009-03-26 monomeric X-RAY DIFFRACTION TRANSFERASE 1.62 2wdu__1__1.A__1.C_1.D_1.G 2wdu 1 holo 42 23 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.C;1.D;1.G A;A;A 2;3;4 2wdu__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -9.8988;14.4479;22.15705 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 14 9 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.G;1.C;1.T A;A;A 4;2;6 1.A_71_69;1.A_72_70;1.A_52_50;1.A_70_68;1.A_53_51;1.A_16_14;1.A_45_43 1.A_10_8;1.A_11_9;1.A_16_14;1.A_41_39;1.A_45_43;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_110_108 15.0 0.97 18.0 2.32 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['98.30', '40.48'] ['15.69', '34.60'] ['4.95', '7.85'] ['2.56', '4.31'] ['-165.19', '78.00'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.01'] ['-2.58'] ['1.76'] ['CB1,CA1,C1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['93', '34', '85', '34'] ['110.30', '111.28', '109.76', '114.19'] ['2.38', '1.43', '2.06', '1.12'] ['0.46', '11.11', '0.20', '0.60'] ['-2.58', '-9.47', '-2.28', '-2.22'] ['104.17', '97.78', '105.06', '111.69'] Fail GSH -810957 118 2WDU__M__GSH__B 0.903 0.106 16.94 0.475 20.0 1.0 B 301.0 M 3.0 . B True 0.11;0.118;0.093;0.095;0.092;0.086;0.086;0.103;0.178;0.133;0.117;0.158;0.125;0.082;0.083;0.087;0.097;0.07;0.092;0.115;0.111;0.075;0.123;0.078;0.084;0.099;0.074;0.095;0.131;0.114;0.079;0.116;0.085;0.097;0.075;0.104;0.075;0.089;0.091;0.075;0.091;0.174;0.103;0.11 -0.097;0.556;0.068;-0.476;0.33;-0.608;-0.327;0.149;1.377;0.573;0.548;1.589;0.725;-0.123;-0.154;-0.092;0.188;-0.381;-0.396;0.577;0.369;-0.429;1.105;-0.315;-0.723;0.045;-0.303;0.107;0.253;0.522;-0.295;0.49;-0.1;-0.28;-0.77;0.15;-0.448;-0.009;-0.166;-0.77;0.062;0.968;0.388;nan 0.946;0.932;0.932;0.94;0.957;0.928;0.933;0.94;0.785;0.849;0.924;0.754;0.878;0.951;0.947;0.932;0.937;0.983;0.933;0.972;0.884;0.946;0.893;0.916;0.92;0.886;0.936;0.948;0.901;0.902;0.924;0.937;0.954;0.938;0.967;0.922;0.967;0.957;0.962;0.943;0.915;0.919;0.9;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7142857142857143;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0 9.58;12.59;9.37;11.34;8.27;15.45;15.74;12.08;20.47;15.29;18.93;11.22;12.4;11.68;9.53;12.0;15.44;16.2;10.02;9.73;9.96;11.93;11.06;9.21;11.51;9.86;10.74;11.6;8.05;14.15;16.56;14.61;9.51;8.13;10.21;12.94;12.61;13.91;12.15;11.58;12.5;10.57;12.25;10.69;10.89;15.7;15.49;11.68;10.57;9.93;11.16;9.97;13.71;13.99;11.1;11.28;12.38;10.1;12.77;14.27;26.33;20.7;14.75;21.99;21.31;20.39;24.84;23.21;32.2;35.97;37.24;19.54;20.42;17.77;19.26;23.17;34.84;29.75;31.55;16.21;17.05;13.24;17.73;19.83;19.28;18.88;13.32;14.6;12.92;14.21;12.44;16.06;15.68;20.16;13.28;14.98;13.71;15.14;13.21;22.41;20.89;18.16;8.91;6.97;10.51;12.09;10.71;11.39;14.35;11.24;14.66;13.36;13.78;13.32;14.03;10.8;11.56;12.42;13.78;12.97;14.23;10.54;11.53;10.78;10.83;11.66;14.42;13.49;11.96;14.17;15.28;14.93;12.76;15.18;14.04;16.02;21.55;17.11;16.74;11.29;12.79;15.35;12.71;14.98;19.03;21.21;26.7;31.78;29.68;26.21;10.38;9.4;9.8;13.23;9.79;8.39;11.24;11.95;8.47;15.04;14.42;14.32;18.56;13.36;12.61;9.85;12.74;10.38;13.64;14.1;12.39;11.54;12.58;10.96;12.3;10.68;14.8;10.23;10.9;13.61;14.67;16.18;14.21;10.57;12.33;13.28;12.63;13.65;12.97;17.52;16.94;18.45;19.31;19.28;14.72;19.25;16.78;19.9;15.04;12.24;14.07;12.49;12.81;20.33;20.84;18.08;18.92;22.7;23.29;22.22;12.89;16.74;17.08;18.95;19.21;19.22;17.77;22.6;19.32;18.33;15.58;18.81;18.46;18.78;14.2;17.03;21.65;19.13;18.28;17.36;18.63;15.57;15.3;13.6;14.1;12.56;13.36;11.98;11.48;18.35;26.7;29.68;37.05;33.79;40.1;38.27;10.34;11.5;7.72;14.46;12.23;9.25;14.63;12.11;6.3;9.55;10.62;12.16;19.71;17.02;10.43;12.55;11.97;10.74;13.0;14.12;11.93;14.02;12.36;13.04;12.46;14.45;12.16;12.01;13.78;12.77;15.53;17.6;21.64;19.27;12.75;14.76;12.69;11.99;18.93;18.08;23.69;26.3;25.99;11.51;10.62;7.66;10.26;8.21;11.81;12.33;9.43;11.45;9.98;10.21;9.75;12.57;10.64;11.43;7.69;9.66;12.5;11.9;9.45;15.39;17.74;16.05;14.78;11.08;13.66;12.08;16.4;9.76;12.06;10.42;11.92;12.33;12.14;15.71;12.9;9.56;9.0;10.67;11.8;11.54;13.89;17.41;16.24;13.12;9.57;13.17;10.74;11.82;10.58;11.03;13.71;14.37;13.5;16.46;10.14;16.53;10.66;12.79;12.93;7.7;14.74;20.83;22.16;26.25;21.25;21.71;26.01;11.38;14.19;14.62;13.91;11.72;14.8;18.18;19.41;20.28;20.49;20.84;24.92;46.28;40.69;44.19;43.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;A;. 12;9;5;10;7;10;9;9;9;9;8;9;9;15;13;12;12;5;12;6;9;12;15;8;10;9;5;5;12;8;8;9;13;10;10;7;9;6;9;10;13;12;13;4 11;8;4;9;6;9;8;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;4 11;8;4;9;6;9;8;8;8;8;7;8;8;14;12;11;11;4;11;5;8;11;14;7;9;8;4;4;11;7;7;8;12;9;9;6;8;5;8;9;12;11;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True 2WDU_A:ARG.97-.;2WDU_A:ILE.99-.;2WDU_A:GLY.100-.;2WDU_A:GLU.101-.;2WDU_A:CYS.102-.;2WDU_A:GLU.103-.;2WDU_A:ASP.104-.;2WDU_A:LEU.105-.;2WDU_A:ASN.130-.;2WDU_A:ASN.131-.;2WDU_A:THR.134-B;2WDU_A:LEU.135-.;2WDU_A:LEU.138-.;2WDU_B:TRP.9-.;2WDU_B:TYR.10-.;2WDU_B:PHE.11-.;2WDU_B:PHE.13-.;2WDU_B:GLY.15-.;2WDU_B:ARG.16-.;2WDU_B:ALA.17-.;2WDU_B:ILE.20-.;2WDU_B:PHE.36-.;2WDU_B:TRP.41-.;2WDU_B:PRO.42-.;2WDU_B:LYS.45-.;2WDU_B:LEU.48-.;2WDU_B:GLY.50-.;2WDU_B:GLY.51-.;2WDU_B:ARG.52-.;2WDU_B:VAL.53-.;2WDU_B:PRO.54-.;2WDU_B:LEU.55-.;2WDU_B:TYR.68-.;2WDU_B:GLN.69-.;2WDU_B:GLU.70-.;2WDU_B:SER.71-.;2WDU_B:MET.72-.;2WDU_B:ALA.73-.;2WDU_B:ILE.74-.;2WDU_B:GLU.103-.;2WDU_B:TYR.106-.;2WDU_B:ARG.107-B;2WDU_B:TYR.110-.;2WDU_N:DMS..-. 15.0 0.0 2.0 0.0 0.0 False False M . 3.0 20.0 20.0 20.0 False 10.71;14.72;14.67;12.01;9.97;12.27;14.31;17.23;16.78;10.9;14.58;18.09;15.6;21.94;37.5;17.62;18.85;24.46;26.75;22.6 10.710000038146973;14.720000267028809;14.670000076293945;12.010000228881836;9.969999313354492;12.269999504089355;14.3100004196167;17.23000144958496;16.780000686645508;10.899999618530273;14.579999923706055;18.09000015258789;15.600000381469727;21.940000534057617;37.5;17.6200008392334;18.849998474121094;24.459999084472656;26.75;22.600000381469727 13.24000072479248;12.90999984741211;12.62000036239624;12.739999771118164;12.59000015258789;13.75;14.160000801086426;14.579999923706055;16.109999656677246;14.650000095367432;15.039999961853027;15.180000305175781;14.720000267028809;14.579999923706055;15.600000381469727;16.56999969482422;16.780000686645508;17.110000610351562;17.6200008392334;17.67500114440918 False 20.0 20.0 0.0 0.3185594081878662 3.107478141784668 1.62 0.2238 0.1909 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.13 7.14 4152.0 1.7906919557281886 22.04394356741659 18.52500057220459 1.62 1.61 1.70 2WDU True 0.0329 False False 2WDU_GSH_M 2wdu 2009-03-26 monomeric X-RAY DIFFRACTION TRANSFERASE 1.62 2wdu__2__1.B__1.L_1.M_1.N 2wdu 2 holo 43 34 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.L;1.M;1.N B;B;B 2;3;4 2wdu__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 -11.95695;10.319199999999999;46.338499999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 15 13 1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_107_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,UniProt__Q06A71 1.U;1.N;1.L B;B;B 6;4;2 1.B_71_69;1.B_72_70;1.B_107_105;1.B_70_68;1.B_53_51;1.B_16_14;1.B_45_43 1.B_10_8;1.B_11_9;1.B_16_14;1.B_41_39;1.B_45_43;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_69_67;1.B_70_68;1.B_71_69;1.B_72_70;1.B_107_105;1.B_110_108 15.0 0.92 18.0 1.82 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['102.44'] ['16.96'] ['0.58'] ['2.56'] ['-169.56'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.01'] ['-2.22'] ['1.76'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '34', '34'] ['113.38', '111.28', '114.19'] ['3.41', '1.43', '1.12'] ['0.05', '5.86', '0.84'] ['2.38', '-5.79', '-3.51'] ['121.49', '103.03', '110.25'] Fail GSH -815767 361 5FHI__B__GSH 0.929 0.189 73.33 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.172;0.133;0.233;0.15;0.166;0.14;0.168;0.129;0.159;0.163;0.168;0.197;0.18;0.175;0.183;0.204;0.217;0.155;0.2;0.183;0.171;0.136;0.159;0.166;0.173;0.186;0.164;0.162;0.161;0.14;0.133;0.16;0.215;0.222;0.173;0.158;0.155;0.131 0.337;-0.308;1.253;-0.354;0.667;-0.576;0.26;-0.617;0.172;-0.271;0.179;0.475;0.458;0.116;0.554;0.068;0.956;0.109;0.831;0.415;-0.22;0.073;0.088;0.28;0.119;0.529;0.21;0.029;0.146;-0.333;-0.55;0.13;0.768;0.883;0.219;-0.003;-0.073;-0.602 0.966;0.947;0.82;0.894;0.846;0.952;0.976;0.982;0.959;0.928;0.978;0.981;0.964;0.964;0.978;0.948;0.955;0.985;0.988;0.972;0.963;0.986;0.988;0.99;0.982;0.979;0.978;0.987;0.955;0.982;0.981;0.967;0.96;0.952;0.889;0.981;0.983;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 45.33;50.56;52.04;55.09;51.17;53.84;52.59;55.13;52.85;49.13;53.92;47.27;54.4;60.67;61.4;61.4;63.11;66.16;63.42;58.95;56.73;48.95;66.86;65.69;67.4;65.34;69.56;59.87;58.74;80.23;78.41;83.47;71.85;71.85;71.85;80.15;81.13;86.92;82.17;84.04;82.96;76.82;103.19;87.99;99.33;95.43;96.18;97.36;100.85;100.85;92.19;123.83;105.59;119.19;114.52;73.67;74.37;67.39;48.24;71.93;79.79;79.11;55.02;75.85;88.4;89.25;86.31;86.31;95.75;95.75;91.02;91.02;65.65;55.54;55.46;43.75;45.58;64.15;78.78;66.65;54.69;54.69;76.98;50.07;50.43;52.6;48.8;48.63;50.38;52.76;44.39;47.4;53.11;45.91;60.08;60.51;58.35;58.35;60.46;60.46;63.31;63.31;53.27;63.73;63.73;55.1;55.1;51.55;49.85;48.37;48.08;51.28;59.27;55.03;61.86;59.82;61.54;71.13;66.03;66.03;66.03;45.81;42.1;43.15;39.5;42.63;40.76;35.2;40.78;54.97;50.52;51.15;48.91;48.91;42.24;42.24;42.24;48.93;48.93;48.93;52.12;55.24;51.25;49.93;59.31;64.75;57.72;66.29;71.17;71.17;77.7;77.7;69.27;69.27;56.14;52.92;47.77;42.27;46.12;49.21;48.22;82.42;72.02;63.22;66.85;67.37;63.5;55.34;55.34;59.05;59.05;57.86;57.86;98.9;75.86;75.86;80.22;80.22;47.6;51.88;47.76;41.81;51.22;55.62;50.44;48.6;49.13;54.85;57.12;62.26;61.46;61.46;58.32;58.95;65.82;44.65;45.73;45.97;40.64;44.99;48.49;35.35;44.33;53.58;54.88;53.99;53.99;58.19;42.42;42.42;42.42;53.2;53.2;53.2;44.23;41.79;45.38;46.64;44.6;42.16;53.08;50.14;53.52;53.52;50.6;45.94;50.52;48.16;46.17;48.46;50.16;50.1;44.03;55.12;60.62;58.16;58.16;60.19;60.11;60.11;60.11;52.84;52.84;52.84;43.47;51.64;51.52;51.49;52.16;61.97;61.97;48.04;58.06;53.46;40.48;48.59;59.76;58.32;74.01;86.24;57.65;69.67;58.31;58.31;71.71;71.71;69.98;69.98;88.81;88.81;103.49;103.49;103.49;60.17;60.56;46.74;49.3;68.75;77.63;60.21;72.21;72.67;82.5;93.15;93.15;93.15;72.26;72.26;72.26;39.43;43.36;41.73;42.44;41.0;41.55;42.56;52.03;49.2;49.2;49.86;49.86;51.08;51.08;47.18;40.19;41.95;46.74;48.22;56.61;48.23;57.86;57.86;57.86;35.08;41.0;43.37;48.63;39.88;42.31;41.63;42.72;47.76;43.01;43.48;42.09;49.2;47.86;47.86;49.95;51.27;57.31;51.61;52.17;45.01;42.54;41.97;33.72;37.23;35.98;45.22;45.25;50.07;54.02;51.05;37.62;41.32;38.33;37.59;37.9;37.39;45.14;49.58;45.48;45.48;44.87;33.87;39.55;39.46;34.94;40.42;39.66;42.92;52.04;40.64;47.46;48.51;48.51;47.59;47.59;62.45;62.45;62.45;39.27;40.81;39.19;39.86;36.4;47.12;48.97;43.68;43.68;43.68;34.06;39.21;44.26;39.69;43.83;40.43;36.97;39.49;40.87;47.05;52.6;48.51;48.51;44.36;44.36;44.36;47.39;47.39;47.39;36.68;38.61;33.47;33.12;37.84;44.66;40.75;41.66;44.02;46.33;45.41;45.41;53.6;53.6;49.99;49.99;49.99;29.61;33.6;36.54;37.53;32.03;40.88;35.53;40.31;38.43;38.43;49.05;36.69;38.86;42.19;46.86;37.81;43.74;42.95;40.16;44.02;46.63;45.37;45.37;48.19;48.19;43.04;46.48;46.91;52.73;43.06;49.09;36.07;51.64;55.78;51.67;58.91;43.28;43.28;43.28;35.36;38.25;41.35;40.54;39.35;34.64;39.08;42.44;45.9;47.22;41.57;41.57;41.57;46.89;46.89;46.89;38.89;40.25;43.45;43.0;41.42;45.59;39.27;38.74;46.66;48.3;49.7;54.71;54.71;47.12;47.12;47.12;46.49;46.49;46.49;55.83;52.06;51.42;53.43;50.53;46.63;50.88;67.0;62.47;60.64;55.95;61.06;61.06;61.06;56.96;59.37;66.61;67.98;52.92;55.95;70.26;55.55;68.35;71.24;63.5;63.5;67.14;84.32;84.32;84.32;66.66;66.66;66.66;69.47;73.03;75.94;79.61;70.17;68.4;66.51;56.69;83.36;87.64;84.21;84.21;82.08;79.82;79.82;79.82;68.03;68.03;68.03;106.35;108.73;100.86;104.04;97.03;87.97;80.17;127.62;130.48;116.43;105.56;105.56;105.56;96.21;96.21;96.21;42.11;41.69;35.13;38.12;40.16;43.02;47.05;41.18;47.96;47.74;45.54;50.54;50.03;48.19;48.19;56.46;49.42;57.55;57.29;54.64;39.92;45.84;43.63;38.76;47.0;44.47;42.67;43.78;47.9;55.01;56.4;56.4;52.54;52.54;44.95;44.56;49.06;47.48;42.75;46.54;45.63;48.31;53.94;53.48;51.3;51.3;55.85;54.75;54.75;54.75;57.97;57.97;57.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;12;10;7;12;8;9;8;12;11;9;7;9;5;10;8;8;6;12;10;7;9;6;9;9;7;9;8;8;9;8;9;9;8;12;9;9 12;7;11;9;6;11;7;8;7;11;10;8;6;8;4;9;7;7;5;11;9;6;8;5;8;8;6;8;7;7;8;7;8;8;7;11;8;8 12;7;11;9;6;11;7;8;7;11;10;8;6;8;4;9;7;7;5;11;9;6;8;5;8;8;6;8;7;7;8;7;8;8;7;11;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5FHI_A:TYR.7-.;5FHI_A:THR.8-.;5FHI_A:PHE.9-.;5FHI_A:GLN.13-.;5FHI_A:CYS.14-.;5FHI_A:ARG.15-.;5FHI_A:THR.16-.;5FHI_A:ILE.19-.;5FHI_A:PRO.36-.;5FHI_A:ARG.37-.;5FHI_A:HIS.41-.;5FHI_A:LEU.42-.;5FHI_A:SER.45-.;5FHI_A:LEU.47-.;5FHI_A:GLY.48-.;5FHI_A:LYS.49-.;5FHI_A:VAL.50-.;5FHI_A:PRO.51-.;5FHI_A:ALA.52-.;5FHI_A:PHE.62-.;5FHI_A:GLU.63-.;5FHI_A:CYS.64-.;5FHI_A:MET.65-.;5FHI_A:ALA.66-.;5FHI_A:ILE.67-.;5FHI_A:MET.95-.;5FHI_A:SER.96-.;5FHI_A:ASN.99-.;5FHI_A:THR.100-.;5FHI_A:VAL.103-.;5FHI_A:ILE.104-.;5FHI_A:THR.107-.;5FHI_A:LEU.110-.;5FHI_A:LEU.111-.;5FHI_A:VAL.116-.;5FHI_A:PHE.159-.;5FHI_A:ASN.163-.;5FHI_A:LEU.166-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 47.19;54.82;44.43;40.27;45.86;54.05;57.76;58.53;57.78;74.0;106.01;82.69;70.71;127.57;79.8;92.15;97.0;86.53;109.29;80.21;56.63;56.63;65.78;64.86;64.86;69.32;69.32;88.8;127.22;153.09;153.09;95.76;110.58;116.4;116.4 47.189998626708984;54.81999969482422;44.43000030517578;40.27000045776367;45.86000061035156;54.04999923706055;57.76000213623047;58.529998779296875;57.78000259399414;74.0;106.01000213623047;82.68999481201172;70.70999908447266;127.56999969482422;79.80000305175781;92.1500015258789;97.0;86.52999877929688;109.28999328613281;80.20999908447266;56.62999725341797;56.62999725341797;65.77999877929688;64.86000061035156;64.86000061035156;69.31999969482422;69.31999969482422;88.80000305175781;127.2199935913086;153.08999633789062;153.08999633789062;95.75999450683594;110.58000183105469;116.4000015258789;116.4000015258789 48.59000015258789;49.95000076293945;48.62999725341797;47.400001525878906;48.79999923706055;53.189998626708984;54.81999969482422;58.30999755859375;58.349998474121094;60.51000213623047;65.31999969482422;69.31999969482422;66.85000610351562;69.43999862670898;61.060001373291016;71.70999908447266;70.34500122070312;66.85000610351562;66.31500244140625;61.970001220703125;49.29999923706055;47.76000213623047;51.06500053405762;54.3799991607666;50.739999771118164;54.43499946594238;54.76499938964844;59.27000045776367;64.86000061035156;71.16999816894531;69.55999755859375;63.51999855041504;71.70999908447266;71.86499786376953;67.37000274658203 False 35.0 20.0 0.0 0.2272310256958007 0.2364752292633056 2.41 0.25 0.18 4.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 5.12 3499.0 1.577011736204032 62.83487277645559 57.46000289916992 2.41 2.41 5FHI True 0.07 False False 5FHI_GSH_B 5fhi 2015-12-22 dimeric X-RAY DIFFRACTION TRANSFERASE 2.41 5fhi__1__1.A_2.A__1.B 5fhi 1 artifact 28 14 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.B A 2 5fhi__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -58.7941;-4.1514999999999995;8.975450000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 28 14 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_49_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_96_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 2.C A 3 2.A_133_132;2.A_96_95;1.A_15_14;1.A_65_64;1.A_63_62;1.A_99_98;1.A_64_63;1.A_50_49;1.A_49_48;1.A_37_36 1.A_9_8;1.A_13_12;1.A_14_13;1.A_15_14;1.A_37_36;1.A_41_40;1.A_47_46;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_67_66;1.A_99_98;1.A_103_102;1.A_104_103;1.A_107_106;1.A_159_158;1.A_166_165;2.A_96_95;2.A_97_96;2.A_100_99;2.A_101_100;2.A_130_129;2.A_133_132 15.0 2.05 12.0 1.4 15.0 ['C3,CA3,N3,C2'] ['348'] ['36.64'] ['14.00'] ['1.14'] ['4.60'] ['131.71'] ['CD1,N2', 'C2,N3', 'CA3,N3'] ['1901', '1637', '4520'] ['1.34', '1.33', '1.46'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.39', '3.81', '-2.07'] ['1.43', '1.42', '1.42'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'C3,CA3,N3'] ['29', '366', '1637', '54'] ['113.84', '116.54', '122.99', '110.43'] ['2.33', '2.02', '2.15', '1.93'] ['0.68', '0.30', '0.06', '1.32'] ['-2.05', '2.49', '-2.08', '-2.10'] ['109.05', '121.56', '118.53', '106.39'] Fail GSH -815768 362 5FHI__B__GSH 0.929 0.189 73.33 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.172;0.133;0.233;0.15;0.166;0.14;0.168;0.129;0.159;0.163;0.168;0.197;0.18;0.175;0.183;0.204;0.217;0.155;0.2;0.183;0.171;0.136;0.159;0.166;0.173;0.186;0.164;0.162;0.161;0.14;0.133;0.16;0.215;0.222;0.173;0.158;0.155;0.131 0.337;-0.308;1.253;-0.354;0.667;-0.576;0.26;-0.617;0.172;-0.271;0.179;0.475;0.458;0.116;0.554;0.068;0.956;0.109;0.831;0.415;-0.22;0.073;0.088;0.28;0.119;0.529;0.21;0.029;0.146;-0.333;-0.55;0.13;0.768;0.883;0.219;-0.003;-0.073;-0.602 0.966;0.947;0.82;0.894;0.846;0.952;0.976;0.982;0.959;0.928;0.978;0.981;0.964;0.964;0.978;0.948;0.955;0.985;0.988;0.972;0.963;0.986;0.988;0.99;0.982;0.979;0.978;0.987;0.955;0.982;0.981;0.967;0.96;0.952;0.889;0.981;0.983;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 45.33;50.56;52.04;55.09;51.17;53.84;52.59;55.13;52.85;49.13;53.92;47.27;54.4;60.67;61.4;61.4;63.11;66.16;63.42;58.95;56.73;48.95;66.86;65.69;67.4;65.34;69.56;59.87;58.74;80.23;78.41;83.47;71.85;71.85;71.85;80.15;81.13;86.92;82.17;84.04;82.96;76.82;103.19;87.99;99.33;95.43;96.18;97.36;100.85;100.85;92.19;123.83;105.59;119.19;114.52;73.67;74.37;67.39;48.24;71.93;79.79;79.11;55.02;75.85;88.4;89.25;86.31;86.31;95.75;95.75;91.02;91.02;65.65;55.54;55.46;43.75;45.58;64.15;78.78;66.65;54.69;54.69;76.98;50.07;50.43;52.6;48.8;48.63;50.38;52.76;44.39;47.4;53.11;45.91;60.08;60.51;58.35;58.35;60.46;60.46;63.31;63.31;53.27;63.73;63.73;55.1;55.1;51.55;49.85;48.37;48.08;51.28;59.27;55.03;61.86;59.82;61.54;71.13;66.03;66.03;66.03;45.81;42.1;43.15;39.5;42.63;40.76;35.2;40.78;54.97;50.52;51.15;48.91;48.91;42.24;42.24;42.24;48.93;48.93;48.93;52.12;55.24;51.25;49.93;59.31;64.75;57.72;66.29;71.17;71.17;77.7;77.7;69.27;69.27;56.14;52.92;47.77;42.27;46.12;49.21;48.22;82.42;72.02;63.22;66.85;67.37;63.5;55.34;55.34;59.05;59.05;57.86;57.86;98.9;75.86;75.86;80.22;80.22;47.6;51.88;47.76;41.81;51.22;55.62;50.44;48.6;49.13;54.85;57.12;62.26;61.46;61.46;58.32;58.95;65.82;44.65;45.73;45.97;40.64;44.99;48.49;35.35;44.33;53.58;54.88;53.99;53.99;58.19;42.42;42.42;42.42;53.2;53.2;53.2;44.23;41.79;45.38;46.64;44.6;42.16;53.08;50.14;53.52;53.52;50.6;45.94;50.52;48.16;46.17;48.46;50.16;50.1;44.03;55.12;60.62;58.16;58.16;60.19;60.11;60.11;60.11;52.84;52.84;52.84;43.47;51.64;51.52;51.49;52.16;61.97;61.97;48.04;58.06;53.46;40.48;48.59;59.76;58.32;74.01;86.24;57.65;69.67;58.31;58.31;71.71;71.71;69.98;69.98;88.81;88.81;103.49;103.49;103.49;60.17;60.56;46.74;49.3;68.75;77.63;60.21;72.21;72.67;82.5;93.15;93.15;93.15;72.26;72.26;72.26;39.43;43.36;41.73;42.44;41.0;41.55;42.56;52.03;49.2;49.2;49.86;49.86;51.08;51.08;47.18;40.19;41.95;46.74;48.22;56.61;48.23;57.86;57.86;57.86;35.08;41.0;43.37;48.63;39.88;42.31;41.63;42.72;47.76;43.01;43.48;42.09;49.2;47.86;47.86;49.95;51.27;57.31;51.61;52.17;45.01;42.54;41.97;33.72;37.23;35.98;45.22;45.25;50.07;54.02;51.05;37.62;41.32;38.33;37.59;37.9;37.39;45.14;49.58;45.48;45.48;44.87;33.87;39.55;39.46;34.94;40.42;39.66;42.92;52.04;40.64;47.46;48.51;48.51;47.59;47.59;62.45;62.45;62.45;39.27;40.81;39.19;39.86;36.4;47.12;48.97;43.68;43.68;43.68;34.06;39.21;44.26;39.69;43.83;40.43;36.97;39.49;40.87;47.05;52.6;48.51;48.51;44.36;44.36;44.36;47.39;47.39;47.39;36.68;38.61;33.47;33.12;37.84;44.66;40.75;41.66;44.02;46.33;45.41;45.41;53.6;53.6;49.99;49.99;49.99;29.61;33.6;36.54;37.53;32.03;40.88;35.53;40.31;38.43;38.43;49.05;36.69;38.86;42.19;46.86;37.81;43.74;42.95;40.16;44.02;46.63;45.37;45.37;48.19;48.19;43.04;46.48;46.91;52.73;43.06;49.09;36.07;51.64;55.78;51.67;58.91;43.28;43.28;43.28;35.36;38.25;41.35;40.54;39.35;34.64;39.08;42.44;45.9;47.22;41.57;41.57;41.57;46.89;46.89;46.89;38.89;40.25;43.45;43.0;41.42;45.59;39.27;38.74;46.66;48.3;49.7;54.71;54.71;47.12;47.12;47.12;46.49;46.49;46.49;55.83;52.06;51.42;53.43;50.53;46.63;50.88;67.0;62.47;60.64;55.95;61.06;61.06;61.06;56.96;59.37;66.61;67.98;52.92;55.95;70.26;55.55;68.35;71.24;63.5;63.5;67.14;84.32;84.32;84.32;66.66;66.66;66.66;69.47;73.03;75.94;79.61;70.17;68.4;66.51;56.69;83.36;87.64;84.21;84.21;82.08;79.82;79.82;79.82;68.03;68.03;68.03;106.35;108.73;100.86;104.04;97.03;87.97;80.17;127.62;130.48;116.43;105.56;105.56;105.56;96.21;96.21;96.21;42.11;41.69;35.13;38.12;40.16;43.02;47.05;41.18;47.96;47.74;45.54;50.54;50.03;48.19;48.19;56.46;49.42;57.55;57.29;54.64;39.92;45.84;43.63;38.76;47.0;44.47;42.67;43.78;47.9;55.01;56.4;56.4;52.54;52.54;44.95;44.56;49.06;47.48;42.75;46.54;45.63;48.31;53.94;53.48;51.3;51.3;55.85;54.75;54.75;54.75;57.97;57.97;57.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;12;10;7;12;8;9;8;12;11;9;7;9;5;10;8;8;6;12;10;7;9;6;9;9;7;9;8;8;9;8;9;9;8;12;9;9 12;7;11;9;6;11;7;8;7;11;10;8;6;8;4;9;7;7;5;11;9;6;8;5;8;8;6;8;7;7;8;7;8;8;7;11;8;8 12;7;11;9;6;11;7;8;7;11;10;8;6;8;4;9;7;7;5;11;9;6;8;5;8;8;6;8;7;7;8;7;8;8;7;11;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5FHI_A:TYR.7-.;5FHI_A:THR.8-.;5FHI_A:PHE.9-.;5FHI_A:GLN.13-.;5FHI_A:CYS.14-.;5FHI_A:ARG.15-.;5FHI_A:THR.16-.;5FHI_A:ILE.19-.;5FHI_A:PRO.36-.;5FHI_A:ARG.37-.;5FHI_A:HIS.41-.;5FHI_A:LEU.42-.;5FHI_A:SER.45-.;5FHI_A:LEU.47-.;5FHI_A:GLY.48-.;5FHI_A:LYS.49-.;5FHI_A:VAL.50-.;5FHI_A:PRO.51-.;5FHI_A:ALA.52-.;5FHI_A:PHE.62-.;5FHI_A:GLU.63-.;5FHI_A:CYS.64-.;5FHI_A:MET.65-.;5FHI_A:ALA.66-.;5FHI_A:ILE.67-.;5FHI_A:MET.95-.;5FHI_A:SER.96-.;5FHI_A:ASN.99-.;5FHI_A:THR.100-.;5FHI_A:VAL.103-.;5FHI_A:ILE.104-.;5FHI_A:THR.107-.;5FHI_A:LEU.110-.;5FHI_A:LEU.111-.;5FHI_A:VAL.116-.;5FHI_A:PHE.159-.;5FHI_A:ASN.163-.;5FHI_A:LEU.166-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 47.19;54.82;44.43;40.27;45.86;54.05;57.76;58.53;57.78;74.0;106.01;82.69;70.71;127.57;79.8;92.15;97.0;86.53;109.29;80.21;56.63;56.63;65.78;64.86;64.86;69.32;69.32;88.8;127.22;153.09;153.09;95.76;110.58;116.4;116.4 47.189998626708984;54.81999969482422;44.43000030517578;40.27000045776367;45.86000061035156;54.04999923706055;57.76000213623047;58.529998779296875;57.78000259399414;74.0;106.01000213623047;82.68999481201172;70.70999908447266;127.56999969482422;79.80000305175781;92.1500015258789;97.0;86.52999877929688;109.28999328613281;80.20999908447266;56.62999725341797;56.62999725341797;65.77999877929688;64.86000061035156;64.86000061035156;69.31999969482422;69.31999969482422;88.80000305175781;127.2199935913086;153.08999633789062;153.08999633789062;95.75999450683594;110.58000183105469;116.4000015258789;116.4000015258789 48.59000015258789;49.95000076293945;48.62999725341797;47.400001525878906;48.79999923706055;53.189998626708984;54.81999969482422;58.30999755859375;58.349998474121094;60.51000213623047;65.31999969482422;69.31999969482422;66.85000610351562;69.43999862670898;61.060001373291016;71.70999908447266;70.34500122070312;66.85000610351562;66.31500244140625;61.970001220703125;49.29999923706055;47.76000213623047;51.06500053405762;54.3799991607666;50.739999771118164;54.43499946594238;54.76499938964844;59.27000045776367;64.86000061035156;71.16999816894531;69.55999755859375;63.51999855041504;71.70999908447266;71.86499786376953;67.37000274658203 False 35.0 20.0 0.0 0.2272310256958007 0.2364752292633056 2.41 0.25 0.18 4.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 5.12 3499.0 1.577011736204032 62.83487277645559 57.46000289916992 2.41 2.41 5FHI True 0.07 False False 5FHI_GSH_B 5fhi 2015-12-22 dimeric X-RAY DIFFRACTION TRANSFERASE 2.41 5fhi__1__1.A_2.A__2.B 5fhi 1 artifact 28 15 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 2.B A 2 5fhi__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -58.7941;4.1514999999999995;-8.975450000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 28 15 2.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_49_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_101_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_96_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.A;2.A A;A 1;1 244;244 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q4WB03 1.C A 3 2.A_64_63;2.A_99_98;2.A_37_36;2.A_50_49;2.A_65_64;2.A_49_48;2.A_63_62;2.A_15_14;1.A_133_132;1.A_101_100;1.A_96_95 1.A_96_95;1.A_97_96;1.A_100_99;1.A_101_100;1.A_130_129;1.A_133_132;2.A_9_8;2.A_13_12;2.A_14_13;2.A_15_14;2.A_37_36;2.A_41_40;2.A_47_46;2.A_48_47;2.A_49_48;2.A_50_49;2.A_51_50;2.A_62_61;2.A_63_62;2.A_64_63;2.A_65_64;2.A_67_66;2.A_99_98;2.A_103_102;2.A_104_103;2.A_107_106;2.A_159_158;2.A_166_165 15.0 2.05 12.0 1.4 15.0 ['C3,CA3,N3,C2'] ['348'] ['36.64'] ['14.00'] ['1.14'] ['4.60'] ['131.71'] ['CD1,N2', 'C2,N3', 'CA3,N3'] ['1901', '1637', '4520'] ['1.34', '1.33', '1.46'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.39', '3.81', '-2.07'] ['1.43', '1.42', '1.42'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'C3,CA3,N3'] ['29', '366', '1637', '54'] ['113.84', '116.54', '122.99', '110.43'] ['2.33', '2.02', '2.15', '1.93'] ['0.68', '0.30', '0.06', '1.32'] ['-2.05', '2.49', '-2.08', '-2.10'] ['109.05', '121.56', '118.53', '106.39'] Fail GSH -823668 79 1LJR__C__GSH 1.0 A 245.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.12;22.12;22.12;22.12;47.43;47.43;47.43;47.43;32.04;32.04;32.04;32.04;17.85;17.85;17.85;21.83;21.83;21.83;21.83;2.0;2.0;17.64;17.64;17.64;17.64;18.58;18.58;18.58;18.58;18.58;19.55;19.55;19.55;19.55;3.42;3.42;3.42;11.95;11.95;11.95;11.95;6.53;6.53;11.67;11.67;11.67;11.67;17.54;17.54;17.54;17.54;17.54;17.54;17.54;10.15;10.15;10.15;10.15;18.46;39.95;39.95;39.95;39.95;8.16;8.16;8.16;33.21;33.21;33.21;33.21;10.44;10.44;10.44;10.44;22.95;22.95;22.95;22.95;23.93;23.93;23.93;23.93;23.93;23.93;36.37;36.37;36.37;36.37;18.17;18.17;18.17;18.17;18.17;38.35;38.35;38.35;38.35;36.09;36.09;36.09;36.09;36.09;36.09;36.09;18.94;18.94;18.94;18.94;37.84;37.84;37.84;37.84;24.55;24.55;24.55;24.55;35.8;35.8;35.8;35.8;31.08;31.08;31.08;31.08;31.76;31.76;31.76;31.76;16.74;16.74;16.74;16.74;16.74;25.16;25.16;25.16;25.16;6.09;6.09;6.09;6.09;44.05;44.05;44.05;44.05;39.83;39.83;39.83;29.4;29.4;29.4;29.4;8.5;8.5;8.5;35.95;35.95;35.95;35.95;29.87;29.87;29.87;44.78;44.78;44.78;44.78;23.29;23.29;23.29;23.29;23.29;20.23;20.23;20.23;20.23;21.03;21.03;33.65;33.65;33.65;33.65;24.84;24.84;28.48;28.48;28.48;28.48;2.0;11.59;11.59;11.59;11.59;7.72;7.72;7.72;7.72;7.56;7.56;7.56;7.56;38.09;38.09;38.09;38.09;21.32;21.32;21.32;21.32;12.76;12.76;12.76;12.76;12.76;12.76;37.88;37.88;37.88;37.88;2.0;27.05;27.05;27.05;27.05;21.57;21.57;21.57;21.57;21.57;21.57;21.57;44.22;44.22;44.22;44.22;11.68;11.68;11.68;11.68;2.0;2.0;2.0;2.0;16.94;16.94;16.94;16.94;12.36;12.36;12.36;12.36;12.36;12.36;12.36;12.36;12.36;12.36;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;7.36;7.36;7.36;7.36;39.56;39.56;39.56;39.56;6.83;6.83;6.83;6.83;14.68;14.68;14.68;14.68;14.68;11.74;11.74;11.74;11.74;14.36;14.36;14.36;14.36;14.36;20.43;20.43;20.43;20.43;42.65;42.65;42.65;42.65;42.65;7.65;7.65;7.65;7.65;14.13;37.65;37.65;37.65;37.65;56.51;56.51;56.51;56.51;56.51;21.01;21.01;21.01;21.01;25.34;4.49;4.49;4.49;4.49;33.0;33.0;33.0;33.0;7.53;7.53;7.53;7.53;23.15;23.15;23.15;23.15;5.39;5.39;5.39;5.39;39.61;39.61;39.61;39.61;39.61;39.61;39.61;4.7;4.7;4.7;4.7;33.94;33.94;33.94;33.94;33.94;33.94;33.94;21.33;21.33;21.33;21.33;22.2;22.2;22.2;22.2;22.2;25.01;25.01;25.01;25.01;14.07;14.07;14.07;14.07;14.06;14.06;14.06;14.06;14.47;14.47;14.47;14.47;23.51;23.51;23.51;23.51;23.51;23.51;23.51;23.51;23.51;23.51;9.17;9.17;9.17;9.17;20.32;20.32;20.32;20.32;20.32;20.32;13.1;13.1;13.1;13.1;12.96;15.73;15.73;15.73;15.73;31.78;31.78;31.78;31.78;11.04;11.04;11.04;11.04;3.79;3.79;38.1;38.1;38.1;38.1;97.84;97.84;97.84;97.84;97.84;97.84;97.84;97.84;97.84;97.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;7;10;8;7;12;6;8;9;11;10;12;9;9;5;10;9;8;8;8;10;7;7;6;9;9;11;6;12;5;9;15;9;9;10;10;10;6;10;6;9;9;12;12;10;9;5;15;11;6;9;7;15 8;7;6;9;7;6;11;5;7;8;10;9;11;8;8;4;9;8;7;7;7;9;6;6;5;8;8;10;5;11;4;8;14;8;8;9;9;9;5;9;5;8;8;11;11;9;8;4;14;10;5;8;6;14 8;7;6;9;7;6;11;5;7;8;10;9;11;8;8;4;9;8;7;7;7;9;6;6;5;8;8;10;5;11;4;8;14;8;8;9;9;9;5;9;5;8;8;11;11;9;8;4;14;10;5;8;6;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LJR_A:ASP.8-.;1LJR_A:VAL.10-.;1LJR_A:SER.11-.;1LJR_A:GLN.12-.;1LJR_A:PRO.13-.;1LJR_A:SER.14-.;1LJR_A:ARG.15-.;1LJR_A:ALA.16-.;1LJR_A:VAL.17-.;1LJR_A:LEU.35-.;1LJR_A:HIS.40-.;1LJR_A:LYS.41-.;1LJR_A:PHE.45-.;1LJR_A:ASN.49-.;1LJR_A:LEU.51-.;1LJR_A:GLY.52-.;1LJR_A:LYS.53-.;1LJR_A:LEU.54-.;1LJR_A:PRO.55-.;1LJR_A:THR.56-.;1LJR_A:THR.65-.;1LJR_A:GLU.66-.;1LJR_A:SER.67-.;1LJR_A:SER.68-.;1LJR_A:ALA.69-.;1LJR_A:ILE.70-.;1LJR_A:LEU.71-.;1LJR_A:HIS.102-.;1LJR_A:ALA.103-.;1LJR_A:ARG.107-.;1LJR_A:GLY.111-.;1LJR_A:LEU.114-.;1LJR_A:TRP.115-.;1LJR_A:LEU.119-.;1LJR_A:MET.168-.;1LJR_A:GLU.172-.;1LJR_A:GLN.175-.;1LJR_A:GLU.231-.;1LJR_A:ALA.232-.;1LJR_A:GLN.234-.;1LJR_A:ALA.235-.;1LJR_A:MET.236-.;1LJR_A:LEU.238-.;1LJR_A:ARG.239-.;1LJR_A:ARG.242-.;1LJR_B:GLU.97-.;1LJR_B:LEU.99-.;1LJR_B:GLY.100-.;1LJR_B:TRP.101-.;1LJR_B:HIS.102-.;1LJR_B:ALA.103-.;1LJR_B:ASP.104-.;1LJR_B:CYS.105-.;1LJR_B:TRP.145-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71 23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129 22.43000030517578;23.610000610351562;23.71000099182129;23.71000099182129;21.56999969482422;23.510000228881836;23.71000099182129;23.71000099182129;23.71000099182129;21.829999923706055;23.71000099182129;23.71000099182129;23.71000099182129;22.1200008392334;21.56999969482422;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.93000030517578 False 20.0 20.0 0.0 0.2508609294891357 0.517674446105957 3.2 0.306 0.208 32.76 2.27 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3920.0 3.0803573421742176 29.80913020974519 25.8799991607666 3.2 3.2 3.1 1LJR False 0.098 1LJR_GSH_C 1ljr 1998-03-08 dimeric X-RAY DIFFRACTION TRANSFERASE 3.2 1ljr__1__1.A__1.C 1ljr 1 artifact 26 7 1.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.C A 2 1ljr__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.625649999999998;68.7852;-0.764 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 26 7 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_107_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.A_54_53;1.A_53_52;1.A_67_66;1.A_41_40;1.A_107_106;1.A_66_65 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_35_34;1.A_40_39;1.A_41_40;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_70_69;1.A_107_106;1.A_168_167;1.A_172_171;1.A_175_174;1.A_235_234;1.B_100_99;1.B_101_100;1.B_104_103 15.0 0.79 18.0 0.74 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '117', '116'] ['94.77', '101.78', '24.40', '73.26'] ['37.49', '35.12', '12.06', '31.78'] ['3.94', '0.64', '6.79', '14.09'] ['1.82', '1.77', '1.71', '0.00'] ['131.21', '-49.35', '-87.30', '151.12'] ['O32'] ['2.18'] ['0.42'] ['225'] GSH -823669 80 1LJR__D__GSH 1.0 B 245.0 D 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.44;10.44;10.44;10.44;16.95;16.95;16.95;16.95;16.95;23.47;23.47;23.47;23.47;16.94;16.94;16.94;16.94;2.0;2.0;2.0;2.0;4.77;4.77;4.77;4.77;19.46;19.46;19.46;19.46;19.46;19.46;19.46;19.46;19.46;19.46;21.32;21.32;21.32;21.32;12.76;12.76;12.76;12.76;12.76;12.76;37.88;37.88;37.88;37.88;2.0;6.98;6.98;6.98;6.98;29.73;29.73;29.73;29.73;2.0;2.0;2.0;2.0;12.03;12.03;8.04;8.04;8.04;8.04;56.03;56.03;56.03;56.03;56.03;56.03;56.03;56.03;56.03;56.03;15.39;15.39;15.39;15.39;8.02;8.02;8.02;8.02;23.27;23.27;23.27;23.27;17.05;17.05;17.05;28.04;28.04;28.04;28.04;28.23;28.23;25.95;25.95;25.95;25.95;26.08;26.08;26.08;26.08;26.08;29.7;29.7;29.7;29.7;14.8;14.8;14.8;19.09;19.09;19.09;19.09;2.0;2.0;9.09;9.09;9.09;9.09;4.83;4.83;4.83;4.83;4.83;4.83;4.83;38.36;38.36;38.36;38.36;22.6;22.6;22.6;26.02;26.02;26.02;26.02;29.36;29.36;29.36;29.36;6.08;6.08;6.08;6.08;9.74;9.74;9.74;9.74;9.74;9.74;11.56;11.56;11.56;11.56;24.13;24.13;24.13;24.13;24.13;17.99;17.99;17.99;17.99;36.41;36.41;36.41;36.41;36.41;36.41;36.41;15.12;15.12;15.12;15.12;28.93;28.93;28.93;28.93;26.33;26.33;26.33;26.33;13.81;13.81;13.81;13.81;36.5;36.5;36.5;36.5;26.68;26.68;26.68;26.68;68.02;68.02;68.02;68.02;68.02;30.72;30.72;30.72;30.72;14.08;14.08;14.08;14.08;33.39;33.39;33.39;33.39;45.57;45.57;45.57;22.9;22.9;22.9;22.9;3.99;3.99;3.99;24.13;24.13;24.13;24.13;32.26;32.26;32.26;26.69;26.69;26.69;26.69;29.36;29.36;29.36;29.36;29.36;44.31;44.31;44.31;44.31;20.81;20.81;11.56;11.56;11.56;11.56;5.37;5.37;21.21;21.21;21.21;21.21;14.84;21.99;21.99;21.99;21.99;12.34;12.34;12.34;12.34;9.17;9.17;9.17;9.17;20.32;20.32;20.32;20.32;20.32;20.32;13.1;13.1;13.1;13.1;12.96;19.66;19.66;19.66;19.66;80.91;80.91;80.91;80.91;80.91;80.91;80.91;25.61;25.61;25.61;25.61;11.92;11.92;11.92;11.92;13.15;13.15;13.15;13.15;13.43;13.43;13.43;13.43;28.15;28.15;28.15;28.15;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;5.87;5.87;5.87;5.87;2.0;2.0;2.0;2.0;28.25;28.25;28.25;28.25;21.31;21.31;21.31;21.31;20.73;20.73;20.73;20.73;11.65;11.65;11.65;11.65;11.65;23.73;23.73;23.73;23.73;4.33;4.33;4.33;4.33;4.33;13.42;13.42;13.42;13.42;27.51;27.51;27.51;27.51;27.51;5.56;5.56;5.56;5.56;2.0;13.3;13.3;13.3;13.3;31.72;31.72;31.72;31.72;31.72;6.59;6.59;6.59;6.59;43.78;15.17;15.17;15.17;15.17;12.66;12.66;12.66;12.66;19.22;19.22;19.22;19.22;11.31;11.31;11.31;11.31;13.28;13.28;13.28;13.28;30.15;30.15;30.15;30.15;30.15;30.15;30.15;32.42;32.42;32.42;32.42;62.92;62.92;62.92;62.92;62.92;62.92;62.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;5;15;11;6;9;7;15;9;8;7;10;8;7;12;8;9;11;10;12;9;9;5;10;9;8;8;8;10;7;7;6;9;11;6;12;5;5;9;15;9;9;10;10;10;6;10;6;9;9;12;12 9;8;4;14;10;5;8;6;14;8;7;6;9;7;6;11;7;8;10;9;11;8;8;4;9;8;7;7;7;9;6;6;5;8;10;5;11;4;4;8;14;8;8;9;9;9;5;9;5;8;8;11;11 9;8;4;14;10;5;8;6;14;8;7;6;9;7;6;11;7;8;10;9;11;8;8;4;9;8;7;7;7;9;6;6;5;8;10;5;11;4;4;8;14;8;8;9;9;9;5;9;5;8;8;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LJR_A:GLU.97-.;1LJR_A:LEU.99-.;1LJR_A:GLY.100-.;1LJR_A:TRP.101-.;1LJR_A:HIS.102-.;1LJR_A:ALA.103-.;1LJR_A:ASP.104-.;1LJR_A:CYS.105-.;1LJR_A:TRP.145-.;1LJR_B:ASP.8-.;1LJR_B:VAL.10-.;1LJR_B:SER.11-.;1LJR_B:GLN.12-.;1LJR_B:PRO.13-.;1LJR_B:SER.14-.;1LJR_B:ARG.15-.;1LJR_B:VAL.17-.;1LJR_B:LEU.35-.;1LJR_B:HIS.40-.;1LJR_B:LYS.41-.;1LJR_B:PHE.45-.;1LJR_B:ASN.49-.;1LJR_B:LEU.51-.;1LJR_B:GLY.52-.;1LJR_B:LYS.53-.;1LJR_B:LEU.54-.;1LJR_B:PRO.55-.;1LJR_B:THR.56-.;1LJR_B:THR.65-.;1LJR_B:GLU.66-.;1LJR_B:SER.67-.;1LJR_B:SER.68-.;1LJR_B:ALA.69-.;1LJR_B:ILE.70-.;1LJR_B:HIS.102-.;1LJR_B:ALA.103-.;1LJR_B:ARG.107-.;1LJR_B:GLY.108-.;1LJR_B:GLY.111-.;1LJR_B:LEU.114-.;1LJR_B:TRP.115-.;1LJR_B:LEU.119-.;1LJR_B:MET.168-.;1LJR_B:GLU.172-.;1LJR_B:GLN.175-.;1LJR_B:GLU.231-.;1LJR_B:ALA.232-.;1LJR_B:GLN.234-.;1LJR_B:ALA.235-.;1LJR_B:MET.236-.;1LJR_B:LEU.238-.;1LJR_B:ARG.239-.;1LJR_B:ARG.242-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71;23.71 23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129;23.71000099182129 23.71000099182129;26.68000030517578;26.68000030517578;25.94999885559082;25.039999961853027;26.68000030517578;28.795000076293945;28.135001182556152;28.23000144958496;26.68000030517578;26.020000457763672;26.020000457763672;26.020000457763672;23.71000099182129;23.71000099182129;25.075000762939453;23.71000099182129;23.92000102996826;24.130001068115234;23.71000099182129 False 20.0 20.0 0.0 0.2534685134887695 0.517674446105957 3.2 0.306 0.208 32.76 2.27 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3920.0 3.0803573421742176 29.80913020974519 25.8799991607666 3.2 3.2 3.1 1LJR False 0.098 1LJR_GSH_D 1ljr 1998-03-08 dimeric X-RAY DIFFRACTION TRANSFERASE 3.2 1ljr__1__1.B__1.D 1ljr 1 artifact 24 7 1.B B 1 244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.D B 2 1ljr__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.4105;70.3765;21.512900000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 7 1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_107_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 244 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025167,SCOP2__8044374,SCOP2__8037546,SCOP2__8031996,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF00043,Pfam__PF02798,UniProt__P0CG30 1.B_107_106;1.B_53_52;1.B_41_40;1.B_66_65;1.B_54_53;1.B_67_66 1.A_100_99;1.A_101_100;1.A_104_103;1.B_10_9;1.B_11_10;1.B_12_11;1.B_13_12;1.B_14_13;1.B_35_34;1.B_40_39;1.B_41_40;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_107_106;1.B_168_167;1.B_175_174;1.B_235_234 15.0 0.81 18.0 0.79 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '117', '116'] ['49.43', '48.96', '26.98', '72.04'] ['33.56', '30.69', '11.34', '29.39'] ['7.87', '0.17', '9.51', '16.82'] ['3.64', '2.51', '0.85', '0.00'] ['-49.79', '131.09', '-90.02', '148.40'] GSH -830934 210 4QQ7__C__GSH 0.912 0.145 44.53 0.84 20.0 1.0 A 301.0 C 2.0 . True 0.116;0.094;0.088;0.142;0.106;0.133;0.102;0.104;0.115;0.101;0.086;0.146;0.189;0.182;0.112;0.151;0.098;0.115;0.127;0.106;0.144;0.134;0.254;0.1;0.114;0.071;0.127;0.189;0.099;0.082;0.092;0.166;0.089;0.089;0.108;0.095;0.17;0.128;0.258;0.176;0.117;0.179;0.167 -0.208;-0.703;-0.649;0.194;-0.572;-0.03;-0.871;-0.309;-0.466;-0.669;-1.103;0.183;0.715;0.067;-0.621;0.268;-0.69;-0.352;-0.031;-0.74;0.079;0.058;2.028;-0.645;-0.344;-1.106;-0.341;0.815;-0.674;-1.165;-0.836;0.492;-0.757;-0.791;-0.698;-0.993;0.421;-0.557;1.081;0.193;-0.312;0.61;-0.134 0.982;0.981;0.983;0.988;0.979;0.954;0.988;0.986;0.911;0.94;0.94;0.955;0.921;0.874;0.937;0.969;0.942;0.951;0.983;0.932;0.952;0.971;0.943;0.96;0.952;0.977;0.957;0.921;0.985;0.982;0.967;0.96;0.976;0.981;0.972;0.953;0.94;0.951;0.909;0.963;0.972;0.968;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.29;32.39;28.39;29.88;32.1;35.36;36.08;36.5;32.85;39.07;39.46;32.18;26.49;24.79;31.68;32.23;37.87;26.44;27.87;23.71;22.78;27.82;24.7;30.9;22.02;23.31;29.01;29.72;26.51;30.57;31.99;36.03;29.66;33.34;28.85;26.9;28.57;26.35;30.02;31.73;31.45;21.64;24.44;27.83;27.2;20.78;18.59;22.72;22.29;27.17;22.31;26.91;28.4;26.59;26.03;28.72;28.45;27.45;49.55;43.87;48.16;50.02;46.02;43.37;44.97;49.9;53.08;44.42;48.65;59.83;60.12;54.29;62.08;42.9;44.6;56.81;62.99;36.01;39.27;29.73;35.9;56.02;54.43;60.75;69.35;52.55;53.16;61.17;48.52;60.14;50.96;54.77;63.14;64.22;62.58;61.57;63.97;78.32;89.47;80.75;61.46;53.33;61.69;63.26;50.5;46.02;44.7;47.43;48.0;55.93;56.19;57.14;52.35;54.77;59.89;48.42;53.14;60.27;56.81;57.11;60.52;55.15;62.76;47.75;41.75;42.67;47.37;35.55;40.24;42.69;32.78;50.98;51.74;50.39;43.98;51.61;48.47;50.02;50.37;55.71;54.49;51.86;51.12;46.66;39.26;42.56;46.34;37.1;38.56;44.38;45.16;40.9;48.06;47.13;41.86;48.28;42.9;40.04;37.13;35.19;44.16;32.94;53.3;27.57;29.68;34.35;31.67;26.59;25.56;27.83;35.05;37.4;37.85;36.56;37.34;38.51;30.13;34.75;29.04;30.3;32.65;36.34;29.93;31.45;30.67;34.59;36.28;34.74;36.72;36.78;29.39;27.64;25.56;29.69;20.95;30.2;25.32;28.61;32.43;33.11;27.23;36.31;32.08;32.97;36.12;36.47;31.88;34.04;39.23;38.42;34.44;41.12;35.39;37.44;32.77;31.43;28.41;29.37;28.83;25.58;26.76;28.5;26.99;27.93;24.05;30.23;30.94;26.34;29.44;37.52;33.16;33.86;33.8;41.63;43.23;60.9;40.55;29.88;29.2;29.02;34.85;27.54;26.03;38.88;28.09;28.18;28.96;31.14;32.98;27.94;36.59;35.33;30.81;28.11;26.08;30.31;40.97;38.37;42.73;40.68;46.89;37.14;40.53;43.3;39.92;38.29;43.08;39.16;37.68;37.97;46.32;46.98;37.25;44.29;41.92;41.49;43.04;42.79;53.34;43.81;39.82;36.82;42.36;45.52;33.22;54.87;49.67;51.59;59.68;47.59;51.46;54.66;55.45;53.15;57.29;64.8;65.77;55.95;62.88;64.16;57.46;69.14;69.9;73.4;74.72;73.88;76.72;76.68;75.33;73.2;71.71;28.68;27.68;32.44;38.91;27.86;28.66;27.03;25.31;32.04;21.61;28.4;33.61;35.54;42.18;41.77;32.48;32.45;30.17;26.29;37.1;29.1;33.25;36.19;37.86;39.01;38.77;46.6;40.12;59.95;65.53;66.35;42.8;41.79;44.74;45.24;48.98;62.71;70.86;73.17;71.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;8;7;8;12;7;12;7;8;9;9;12;9;10;9;7;9;13;5;10;8;8;9;13;7;9;9;9;9;10;12;8;7;8;9;10;9;10;10;12;13;9;10 4;7;6;7;11;6;11;6;7;8;8;11;8;9;8;6;8;12;4;9;7;7;8;12;6;8;8;8;8;9;11;7;6;7;8;9;8;9;9;11;12;8;9 4;7;6;7;11;6;11;6;7;8;8;11;8;9;8;6;8;12;4;9;7;7;8;12;6;8;8;8;8;9;11;7;6;7;8;9;8;9;9;11;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4QQ7_A:GLY.11-.;4QQ7_A:THR.13-.;4QQ7_A:CYS.14-.;4QQ7_A:PRO.15-.;4QQ7_A:PHE.16-.;4QQ7_A:SER.17-.;4QQ7_A:ARG.19-.;4QQ7_A:CYS.20-.;4QQ7_A:VAL.36-.;4QQ7_A:ASP.37-.;4QQ7_A:LEU.38-.;4QQ7_A:PHE.39-.;4QQ7_A:ASN.40-.;4QQ7_A:LYS.41-.;4QQ7_A:ILE.45-.;4QQ7_A:SER.46-.;4QQ7_A:ASN.49-.;4QQ7_A:TYR.51-.;4QQ7_A:GLY.52-.;4QQ7_A:GLN.53-.;4QQ7_A:VAL.54-.;4QQ7_A:PRO.55-.;4QQ7_A:ILE.56-.;4QQ7_A:TYR.65-.;4QQ7_A:SER.67-.;4QQ7_A:ASN.68-.;4QQ7_A:ILE.69-.;4QQ7_A:ILE.70-.;4QQ7_A:ASN.71-.;4QQ7_A:GLU.102-.;4QQ7_A:PHE.106-.;4QQ7_A:VAL.109-.;4QQ7_A:SER.110-.;4QQ7_A:THR.111-.;4QQ7_A:LEU.112-.;4QQ7_A:GLU.113-.;4QQ7_A:ASN.114-.;4QQ7_A:GLU.115-.;4QQ7_A:LYS.116-.;4QQ7_A:ARG.166-.;4QQ7_A:TYR.170-.;4QQ7_B:LEU.99-.;4QQ7_B:LYS.103-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 25.85;34.6;33.21;34.33;32.51;36.5;38.44;40.94;41.61;38.35;41.06;47.53;35.58;32.08;37.5;55.78;65.83;71.19;79.7;68.02 25.849998474121094;34.599998474121094;33.209999084472656;34.32999801635742;32.5099983215332;36.5;38.44000244140625;40.94000244140625;41.6099967956543;38.349998474121094;41.060001373291016;47.529998779296875;35.58000183105469;32.08000183105469;37.5;55.78000259399414;65.83000183105469;71.18999481201172;79.69999694824219;68.0199966430664 34.07999801635742;34.32999801635742;32.34000015258789;32.035000801086426;32.43000030517578;34.474998474121094;34.33999824523926;36.545000076293945;38.35999870300293;36.65999984741211;37.68499946594238;41.68499946594238;40.94000244140625;37.314998626708984;36.08000183105469;44.15999984741211;45.59000015258789;46.89499855041504;47.12999725341797;48.03000068664551 False 20.0 20.0 0.0 0.1862316131591797 0.5784749984741211 2.2 0.2201 0.1824 4.76 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.56 4.99 3401.0 1.2458993642255227 50.919416470550246 48.59000015258789 2.2 2.2 2.760 4QQ7 True 0.0376999999999999 False False 4QQ7_GSH_C 4qq7 2014-06-26 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4qq7__1__1.A__1.C 4qq7 1 artifact 24 14 1.A A 1 207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.A;1.B A;B 1;1 207;207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.C A 2 4qq7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 31.16335;66.51700000000001;22.806199999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 14 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_19_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_16_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.A;1.B A;B 1;1 207;207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.G A 4 1.A_66_62;1.A_53_49;1.A_67_63;1.A_19_15;1.A_54_50;1.A_68_64;1.A_16_12;1.A_41_37;1.A_114_110 1.A_13_9;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_19_15;1.A_38_34;1.A_41_37;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_55_51;1.A_65_61;1.A_66_62;1.A_67_63;1.A_68_64;1.A_70_66;1.A_102_98;1.A_110_106;1.A_113_109;1.A_114_110;1.A_116_112;1.B_103_98 15.0 2.27 18.0 1.68 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['56.86', '56.61'] ['26.08', '25.64'] ['6.44', '6.62'] ['0.70', '0.35'] ['-56.12', '124.52'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.02', '0.00'] ['5.34', '-4.00', '5.57'] ['1.45', '1.48', '1.45'] ['O12,C1,O11', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['7200', '366', '34', '655'] ['124.09', '116.54', '114.19', '121.37'] ['2.27', '2.02', '1.12', '2.48'] ['0.01', '0.06', '2.22', '0.10'] ['-2.19', '2.07', '-4.73', '-2.19'] ['119.12', '120.71', '108.87', '115.94'] Fail GSH -830936 212 4QQ7__E__GSH 0.767 0.199 56.18 0.77 16.0 1.0 B 301.0 E 2.0 . True 0.087;0.125;0.132;0.156;0.107;0.219;0.125;0.104;0.112;0.116;0.202;0.153;0.207;0.184;0.273;0.273;0.156;0.152;0.278;0.268;0.095;0.108;0.168;0.181;0.103;0.084;0.075;0.135;0.226;0.153;0.108;0.079;0.149;0.117;0.101;0.135;0.075;0.198;0.105;0.113 -1.085;-0.694;-0.02;0.35;-0.354;1.494;-0.158;-0.309;-0.317;-0.383;1.111;-0.138;1.883;0.831;2.341;1.282;0.2;0.144;2.832;2.247;-0.899;-0.598;0.637;0.666;-0.586;-0.84;-1.045;-0.192;1.506;0.159;-0.821;-1.081;0.173;-0.294;-0.58;-0.201;-1.258;0.853;-0.828;-0.391 0.968;0.963;0.912;0.942;0.924;0.92;0.916;0.983;0.965;0.97;0.964;0.957;0.972;0.887;0.814;0.863;0.9;0.901;0.885;0.933;0.909;0.965;0.96;0.979;0.953;0.983;0.981;0.97;0.958;0.98;0.945;0.951;0.919;0.928;0.956;0.947;0.952;0.901;0.948;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.5;31.57;35.05;34.18;32.14;38.88;48.27;43.81;31.91;37.77;45.08;44.92;35.89;64.11;70.02;68.44;61.78;56.52;56.7;61.62;57.32;59.76;67.47;62.62;70.39;63.92;65.37;68.44;75.49;58.89;55.86;59.05;60.93;55.95;55.96;56.89;59.12;64.3;59.08;63.43;65.01;70.63;71.37;72.32;75.49;71.53;68.55;68.24;69.64;70.65;74.83;66.98;70.32;58.23;55.54;58.17;57.54;54.49;51.31;60.76;57.13;48.64;49.68;51.5;52.47;54.96;50.05;45.89;52.58;47.85;45.46;45.58;44.27;48.88;44.78;47.92;46.6;47.77;51.67;48.58;48.28;58.41;55.42;46.16;45.51;49.86;47.34;43.21;44.2;42.38;44.66;43.13;41.29;42.95;44.62;44.81;52.1;46.9;44.95;46.56;71.58;76.27;87.23;90.34;71.9;74.82;62.89;98.55;92.21;97.53;98.43;88.37;106.66;100.3;101.43;102.71;93.76;72.55;69.77;69.0;63.23;70.57;76.88;63.89;63.05;54.03;51.85;60.86;55.59;52.84;53.06;51.24;48.14;51.87;54.51;53.66;53.87;55.05;62.56;65.94;60.64;71.17;66.82;71.98;74.69;56.88;59.18;61.91;62.64;55.57;58.07;55.66;51.84;59.37;63.88;69.58;69.34;73.72;51.73;50.91;50.74;52.43;53.21;55.61;54.34;50.79;51.1;47.31;46.06;49.13;48.21;46.71;45.52;50.14;52.99;46.96;53.61;49.27;52.45;52.2;39.05;44.21;45.46;45.84;45.35;39.78;43.63;42.93;47.4;44.77;50.66;50.99;40.74;40.51;40.72;47.88;38.53;39.49;32.38;41.67;40.8;35.96;40.25;45.77;44.89;45.7;39.79;38.65;38.72;41.58;41.26;31.9;41.01;31.97;38.08;38.25;37.59;35.66;40.33;40.55;37.73;42.56;35.69;38.21;42.03;42.52;39.02;42.01;45.15;49.34;42.73;45.61;43.82;46.85;45.88;44.69;49.17;61.54;46.76;46.73;50.48;52.7;47.56;45.27;48.39;46.77;44.54;51.94;46.96;47.63;55.41;56.25;61.37;56.82;52.55;48.92;47.6;60.62;64.65;68.33;73.56;62.44;59.34;62.9;68.16;71.74;62.68;71.56;71.2;67.19;68.1;68.19;71.22;75.35;66.73;71.38;70.25;72.57;67.03;69.16;77.53;78.22;63.37;60.82;64.89;72.67;70.16;80.44;84.24;91.67;98.38;77.46;78.08;78.43;77.77;59.42;62.86;55.6;57.01;59.52;57.35;53.69;53.49;62.11;57.77;56.68;69.76;66.65;73.1;72.5;63.09;60.98;58.36;60.63;64.83;58.1;55.49;54.26 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;7;5;8;8;7;8;12;7;12;7;8;9;10;9;9;13;5;10;8;8;9;13;7;9;9;9;9;10;12;8;7;8;9;10;9;12;13 8;9;12;6;4;7;7;6;7;11;6;11;6;7;5;5;8;8;12;4;9;7;7;8;12;6;8;8;8;8;9;11;7;6;7;8;9;8;11;12 8;9;12;6;4;7;7;6;7;11;6;11;6;7;5;5;8;8;12;4;9;7;7;8;12;6;8;8;8;8;9;11;7;6;7;8;9;8;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4QQ7_A:LEU.99-.;4QQ7_A:LYS.103-.;4QQ7_B:TYR.9-.;4QQ7_B:SER.10-.;4QQ7_B:GLY.11-.;4QQ7_B:THR.12-.;4QQ7_B:THR.13-.;4QQ7_B:CYS.14-.;4QQ7_B:PRO.15-.;4QQ7_B:PHE.16-.;4QQ7_B:SER.17-.;4QQ7_B:ARG.19-.;4QQ7_B:CYS.20-.;4QQ7_B:VAL.36-.;4QQ7_B:LEU.38-.;4QQ7_B:LYS.41-.;4QQ7_B:ILE.45-.;4QQ7_B:ASN.49-.;4QQ7_B:TYR.51-.;4QQ7_B:GLY.52-.;4QQ7_B:GLN.53-.;4QQ7_B:VAL.54-.;4QQ7_B:PRO.55-.;4QQ7_B:ILE.56-.;4QQ7_B:TYR.65-.;4QQ7_B:SER.67-.;4QQ7_B:ASN.68-.;4QQ7_B:ILE.69-.;4QQ7_B:ILE.70-.;4QQ7_B:ASN.71-.;4QQ7_B:GLU.102-.;4QQ7_B:PHE.106-.;4QQ7_B:VAL.109-.;4QQ7_B:SER.110-.;4QQ7_B:THR.111-.;4QQ7_B:LEU.112-.;4QQ7_B:GLU.113-.;4QQ7_B:ASN.114-.;4QQ7_B:ARG.166-.;4QQ7_B:TYR.170-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 16.0 16.0 16.0 False 51.81;52.7;55.34;43.73;61.05;44.9;48.04;54.06;55.71;57.14;62.63;60.9;54.03;66.89;67.2;62.8 51.80999755859375;52.70000076293945;55.34000015258789;43.72999954223633;61.04999923706055;44.900001525878906;48.040000915527344;54.060001373291016;55.709999084472656;57.13999938964844;62.62999725341797;60.900001525878906;54.029998779296875;66.88999938964844;67.19999694824219;62.79999923706055 45.97500038146973;48.13999938964844;45.88999938964844;46.560001373291016;45.62999725341797;49.12999725341797;51.69999885559082;53.53999900817871;55.19499969482422;55.150001525878906;55.709999084472656;55.65999984741211;55.6099967956543;57.34000015258789;57.34000015258789;58.06999969482422 False 16.0 16.0 0.0 0.18241548538208 0.5784749984741211 2.2 0.2201 0.1824 4.76 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.56 4.99 3401.0 1.2458993642255227 50.919416470550246 48.59000015258789 2.2 2.2 2.760 4QQ7 True 0.0376999999999999 False False 4QQ7_GSH_E 4qq7 2014-06-26 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.2 4qq7__1__1.B__1.E 4qq7 1 artifact 19 10 1.B B 1 207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.A;1.B A;B 1;1 207;207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.E B 2 4qq7__1__1.E 1 E GSH SMALLMOLECULE cofactor 8 51.3048125;52.400625;15.3025 SC[C@@H](C(=O)N)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])S[H] 249.07832696 -1.921599999999998 5.0 6.0 0.0 16.0 False False True True 7 19 10 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_16_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.A;1.B A;B 1;1 207;207 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__B4E6Q3 1.H B 4 1.B_68_63;1.B_16_13;1.B_66_61;1.B_102_97;1.B_114_109;1.B_54_49;1.B_67_62 1.A_103_99;1.B_13_10;1.B_14_11;1.B_15_12;1.B_16_13;1.B_17_14;1.B_19_16;1.B_52_47;1.B_53_48;1.B_54_49;1.B_55_50;1.B_65_60;1.B_66_61;1.B_67_62;1.B_68_63;1.B_102_97;1.B_110_105;1.B_113_108;1.B_114_109 12.0 2.34 14.0 1.5 18.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.87'] ['40.86'] ['3.81'] ['4.31'] ['161.41'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '827'] ['1.34', '1.53', '1.32'] ['0.02', '0.01', '0.03'] ['0.00', '0.01', '0.00'] ['5.54', '-2.91', '5.32'] ['1.45', '1.49', '1.46'] ['O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['7200', '372', '471', '129', '34'] ['124.09', '113.04', '115.83', '116.69', '114.19'] ['2.27', '2.23', '1.73', '1.71', '1.12'] ['0.01', '0.09', '0.01', '0.59', '0.53'] ['-2.33', '-2.21', '2.28', '2.14', '-2.29'] ['118.80', '108.09', '119.79', '120.36', '111.62'] Fail GSH -832225 101 7Y55__E__GSH 0.694 0.308 66.01 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.216;0.112;0.158;0.145;0.13;0.135;0.229;0.274;0.206;0.215;0.188;0.173;0.256;0.298;0.28;0.356;0.323;0.181;0.119;0.132;0.213;0.174;0.224;0.19;0.117;0.119;0.126;0.162;0.215;0.203;0.328;0.207;0.237;0.258;0.181;0.146;0.207;0.159;0.155;0.273;0.257;0.167;0.248;0.341;0.313 1.764;-0.27;0.595;0.705;0.258;0.221;1.94;3.176;1.53;1.744;0.6;0.994;1.356;2.683;3.054;4.459;2.207;1.058;-0.159;0.132;0.7;0.166;1.965;1.257;-0.135;-0.192;0.046;0.675;0.799;1.383;4.022;1.617;2.232;2.708;0.738;0.598;1.134;0.797;0.596;1.522;2.824;1.208;2.638;2.86;3.981 0.948;0.912;0.942;0.916;0.917;0.919;0.849;0.866;0.84;0.908;0.904;0.925;0.891;0.906;0.903;0.916;0.884;0.935;0.9;0.911;0.837;0.926;0.955;0.955;0.942;0.931;0.938;0.935;0.818;0.915;0.902;0.912;0.86;0.884;0.897;0.923;0.914;0.862;0.86;0.898;0.829;0.919;0.815;0.732;0.777 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;15;6;7;8;12;5;9;12;8;10;9;9;6;10;9;9;11;10;10;9;8;8;9;8;9;10;7;9;9;9;8;9;13;9;6;9;10;12;15;12;12;12 8;8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;8;7;8;9;6;8;8;8;7;8;12;8;5;8;9;11;14;11;11;11 8;8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;8;7;8;9;6;8;8;8;7;8;12;8;5;8;9;11;14;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7Y55_A:LEU.17-.;7Y55_A:ASN.18-.;7Y55_A:LEU.19-.;7Y55_A:TRP.20-.;7Y55_A:ALA.21-.;7Y55_A:SER.22-.;7Y55_A:PRO.23-.;7Y55_A:PHE.24-.;7Y55_A:GLY.25-.;7Y55_A:LEU.26-.;7Y55_A:ARG.27-.;7Y55_A:VAL.28-.;7Y55_A:GLU.44-.;7Y55_A:ASN.45-.;7Y55_A:LEU.46-.;7Y55_A:ALA.47-.;7Y55_A:LYS.49-.;7Y55_A:LEU.53-.;7Y55_A:ASN.57-.;7Y55_A:HIS.60-.;7Y55_A:LYS.61-.;7Y55_A:LYS.62-.;7Y55_A:ILE.63-.;7Y55_A:PRO.64-.;7Y55_A:VAL.65-.;7Y55_A:LEU.66-.;7Y55_A:VAL.73-.;7Y55_A:LEU.74-.;7Y55_A:GLU.75-.;7Y55_A:SER.76-.;7Y55_A:LEU.77-.;7Y55_A:ILE.78-.;7Y55_A:ILE.79-.;7Y55_A:VAL.80-.;7Y55_A:ASP.112-.;7Y55_A:TYR.116-.;7Y55_A:ASP.117-.;7Y55_A:ALA.121-.;7Y55_A:MET.124-.;7Y55_A:LYS.125-.;7Y55_A:PHE.175-.;7Y55_A:TRP.178-.;7Y55_A:PHE.225-.;7Y55_A:ARG.232-.;7Y55_A:PHE.233-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 35.0 20.0 0.0 False 57.49044;53.4873;46.61059;51.77561;42.97266;57.50155;65.00155;70.09155;73.98155;67.68155;64.20155;69.77155;70.21155;57.54256;62.21452;74.51155;78.73155;83.06358;93.19081;80.18155;68.98852;68.98852;64.18476;69.00186;69.00186;78.00186;78.00186;81.21786;77.04186;69.05107;69.05107;74.65742;89.41386;94.47786;94.47786 57.490440368652344;53.4873046875;46.61058807373047;51.775611877441406;42.972660064697266;57.501548767089844;65.00155639648438;70.091552734375;73.98155975341797;67.68155670166016;64.20155334472656;69.77155303955078;70.21155548095703;57.54256057739258;62.21451950073242;74.51155853271484;78.73155212402344;83.0635757446289;93.19080352783203;80.18155670166016;68.98853302001953;68.98853302001953;64.18476104736328;69.00186157226562;69.00186157226562;78.00186157226562;78.00186157226562;81.21786499023438;77.04186248779297;69.05107116699219;69.05107116699219;74.65742492675781;89.41386413574219;94.47786712646484;94.47786712646484 47.10623359680176;47.568931579589844;45.04280090332031;42.68491172790527;45.04280090332031;48.54981994628906;48.83829879760742;51.775611877441406;53.75221633911133;50.81953430175781;53.75221633911133;56.70041084289551;55.88257026672363;51.52622985839844;49.601287841796875;62.18579292297363;62.631845474243164;64.7799072265625;69.5906753540039;67.68155670166016;45.80393600463867;47.62601852416992;47.594783782958984;50.038429260253906;48.60985565185547;48.19792938232422;47.875614166259766;50.038429260253906;55.560096740722656;53.912418365478516;50.574703216552734;51.21031951904297;63.9356689453125;62.21451950073242;62.18579292297363 False 35.0 20.0 0.0 0.6619818210601807 2.6453676223754883 2.19 0.3021 0.2756 4.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.48 17.04 14837.0 1.2053254327780891 53.578377341439946 50.36758041381836 2.19113061058 2.19 ? 7Y55 True 0.0264999999999999 False False 7Y55_GSH_E 7y55 2022-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.19113061058 7y55__1__1.A__1.E 7y55 1 artifact 26 9 1.A A 1 237 UniProt__A0A9E8RZN7 1.A A 1 237 UniProt__A0A9E8RZN7 1.E A 2 7y55__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -38.53339999999999;11.152750000000001;50.8359 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 26 9 1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_75_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_62_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 237 UniProt__A0A9E8RZN7 1.A A 1 237 UniProt__A0A9E8RZN7 1.I A 3 1.A_75_64;1.A_62_51;1.A_49_38;1.A_76_65;1.A_63_52;1.A_64_53 1.A_18_7;1.A_19_8;1.A_22_11;1.A_23_12;1.A_24_13;1.A_25_14;1.A_27_16;1.A_28_17;1.A_46_35;1.A_49_38;1.A_53_42;1.A_57_46;1.A_60_49;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_74_63;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_79_68;1.A_112_101;1.A_116_105 15.0 1.7 18.0 1.82 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '367'] ['56.20', '57.85', '77.12', '76.24', '57.04'] ['24.61', '21.48', '30.17', '30.11', '14.45'] ['0.67', '3.06', '2.15', '0.80', '2.24'] ['1.82', '0.59', '0.91', '0.68', '0.27'] ['62.62', '-117.01', '-171.91', '8.46', '130.72'] ['CD1,N2', 'C2,N3', 'CB2,SG2'] ['1901', '1637', '136'] ['1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01'] ['4.17', '3.84', '-2.24'] ['1.42', '1.42', '1.76'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '471', '1899', '34', '303'] ['113.38', '113.84', '115.83', '122.95', '114.19', '112.74'] ['3.41', '2.33', '1.73', '1.69', '1.12', '3.47'] ['0.03', '4.42', '0.05', '0.02', '1.63', '0.17'] ['2.67', '-3.66', '2.81', '-2.00', '-4.21', '2.11'] ['122.49', '105.31', '120.70', '119.57', '109.46', '120.08'] ['O11', 'HB23', 'HN11', 'HB13'] ['2.16', '1.93', '1.80', '2.02'] ['0.77', '0.51', '0.47', '0.41'] ['0', '18', '25', '48'] Fail GSH -832226 102 7Y55__G__GSH 0.669 0.327 71.48 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.136;0.134;0.196;0.169;0.151;0.195;0.242;0.128;0.229;0.137;0.188;0.13;0.248;0.236;0.659;0.279;0.223;0.112;0.168;0.219;0.16;0.213;0.181;0.154;0.161;0.21;0.205;0.246;0.158;0.195;0.206;0.203;0.13;0.179;0.21;0.138;0.176;0.179;0.189;0.151;0.153;0.21;0.103;0.138;0.236 0.111;0.111;1.872;0.983;0.494;1.345;2.514;0.214;2.026;-0.154;1.296;-0.356;1.889;2.167;10.091;1.604;1.905;-0.27;0.735;0.782;-0.026;1.74;1.1;0.611;0.655;0.731;1.417;2.369;0.613;1.371;1.659;1.073;-0.038;0.234;1.951;0.084;1.113;1.037;0.371;0.634;0.888;1.853;-0.243;0.284;1.309 0.877;0.946;0.859;0.926;0.877;0.867;0.921;0.898;0.871;0.936;0.945;0.895;0.932;0.833;0.933;0.839;0.882;0.936;0.92;0.783;0.937;0.885;0.888;0.892;0.888;0.931;0.925;0.928;0.929;0.917;0.925;0.878;0.953;0.891;0.789;0.929;0.911;0.73;0.905;0.938;0.91;0.863;0.955;0.771;0.8 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.51608;41.70849;44.63072;44.40702;41.98773;41.24136;39.93174;42.46744;49.8193;50.05019;50.38527;50.38527;50.96093;50.96093;43.32057;43.07354;43.65658;41.7258;46.69473;44.62397;42.44402;46.82671;51.98468;51.68824;56.03367;56.03367;53.54877;50.93282;50.93282;50.93282;56.19205;56.19205;56.19205;46.4182;41.83502;40.53409;40.45766;42.94408;41.80775;41.35627;42.24965;43.37806;42.33537;42.276;43.47615;40.49981;43.09291;55.70184;50.20202;51.5329;51.5329;49.62752;52.05367;50.7312;52.17138;48.59977;51.7115;41.03884;38.32915;38.47973;35.79021;39.92369;49.24661;45.99498;47.90843;47.90843;47.90843;36.9405;38.37936;38.72774;39.16299;41.47507;39.37667;44.32859;46.05523;49.77008;49.77008;47.252;37.377;36.92749;36.31662;36.63365;35.41649;37.23037;36.73424;44.31299;42.49978;42.49978;44.67644;44.67644;44.08109;44.08109;37.73236;37.28228;37.13186;38.36799;42.28176;43.21825;41.34401;45.84205;39.4112;43.63505;39.49827;45.27883;44.73874;50.73811;50.73811;49.61281;55.01046;47.29344;52.36207;47.39793;38.10556;36.53234;34.6965;34.86032;45.72668;43.8388;43.8388;35.20417;35.34775;34.09355;34.77482;33.71592;35.94078;37.34317;41.75189;42.245;42.4173;40.45911;40.45911;43.12894;44.8118;44.8118;44.8118;50.10227;50.10227;50.10227;33.03925;33.79129;32.47654;33.06077;32.98786;32.74483;33.04754;37.26546;32.95642;34.87139;31.6519;39.6471;40.54955;39.58543;39.58543;39.2938;39.2938;39.65705;39.65705;44.71855;41.84567;41.84567;37.98228;37.98228;33.92104;35.41476;33.63265;36.98182;34.36763;34.18618;32.4397;40.70525;42.49771;41.24116;41.02342;41.02342;41.02342;38.92764;38.92764;38.92764;46.37036;51.28547;51.91236;49.4564;51.25725;47.24762;45.23873;45.82598;47.67819;55.64444;61.54256;61.5087;61.5087;56.69714;56.69714;52.37983;54.76251;58.06777;56.46118;56.07751;61.10551;62.07379;78.29847;62.8558;65.71501;67.29301;67.29301;93.95816;93.95816;57.81806;58.59154;57.61699;60.15969;63.85263;62.84199;65.29022;60.03047;69.38167;70.30984;76.62316;76.62316;75.41039;78.34827;78.34827;78.34827;72.03657;72.03657;72.03657;58.62145;67.32728;62.553;71.62684;60.74455;70.34573;80.79274;72.89346;72.89346;72.89346;53.16733;51.56115;51.09468;50.77303;48.44226;52.18869;51.64407;56.41397;68.98399;63.8008;61.87338;58.13072;58.13072;62.62643;62.62643;61.97289;61.97289;67.69677;67.69677;82.78078;82.78078;82.78078;43.79889;45.50255;43.54125;44.09021;46.88977;47.63134;45.67998;47.25748;52.55867;54.60306;56.26772;56.26772;57.1576;54.81598;54.81598;54.81598;56.70897;56.70897;56.70897;42.52541;41.16567;40.91183;42.12493;40.32718;39.53275;39.93169;39.94069;51.0305;49.3988;48.39262;48.39262;47.92883;47.92883;42.73255;42.45397;45.5198;50.46101;47.46889;43.91453;44.33802;42.41353;44.82076;42.4562;51.27907;50.94476;56.96266;56.96266;50.89624;53.78491;50.94744;44.77983;44.73289;49.13089;53.47978;45.23809;44.65116;48.57927;47.52545;47.43017;53.73579;53.67947;54.2857;54.2857;53.58139;53.58139;58.29512;58.29512;57.03054;57.03054;56.9162;56.9162;56.9162;48.84333;52.33596;48.23744;47.00411;51.74187;53.70997;55.59187;60.91505;65.49062;58.612;62.80315;62.09024;62.09024;64.45197;64.45197;66.71024;66.71024;73.09806;73.09806;78.58875;78.58875;78.58875;52.78696;47.07692;46.81067;51.74139;45.86569;50.91255;59.83562;48.39705;63.34435;56.4923;55.03882;61.09506;61.09506;71.80274;71.80274;71.80274;58.07646;58.07646;58.07646;43.35846;40.40158;39.71508;38.52786;39.09502;37.90256;43.17509;48.48189;46.91402;46.91402;45.48307;45.48307;51.81011;51.81011;39.1937;37.78273;38.34393;39.31718;39.60345;36.52391;38.89201;47.03244;45.33927;47.52414;43.8287;43.8287;43.8287;46.67041;46.67041;46.67041;33.66835;34.21829;32.57214;32.27127;35.27879;36.99547;36.68458;37.94088;40.40202;41.06195;42.33455;42.33455;44.39457;44.0215;44.0215;44.0215;45.52905;45.52905;45.52905;35.99157;37.29438;31.08041;40.40357;40.21987;54.91111;65.68345;69.19967;69.51549;43.18989;44.75326;48.26385;48.26385;65.89333;65.89333;30.26324;34.2196;28.89632;31.56684;35.4624;33.76259;36.31589;41.06352;42.55488;42.55488;40.51511;32.43978;30.60952;32.96663;34.20512;33.61411;31.92967;33.64687;33.66029;38.92774;36.73142;40.33694;40.33694;38.31561;40.37625;40.37625;40.37625;40.39235;40.39235;40.39235;29.64437;32.81621;29.02319;29.80093;31.35111;31.65069;31.51244;34.5119;35.57325;39.37946;37.62133;37.98083;37.98083;37.81492;37.81492;37.81492;41.41428;41.41428;41.41428;34.67181;32.15649;29.08383;32.28296;31.6094;32.26054;31.44508;32.04128;41.60617;38.58779;37.93128;38.71265;38.71265;37.73409;37.73409;37.73409;38.44954;38.44954;38.44954;31.32547;30.70238;32.26041;29.58634;29.2803;32.96307;33.34188;37.59057;36.84286;35.13636;39.55569;39.55569;39.55569;40.01026;40.01026;40.01026;34.27245;33.30788;34.03385;32.94372;32.93921;37.3513;41.15606;36.98387;41.12695;39.96945;39.52705;39.52705;30.64942;33.80752;37.68073;37.83008;32.44711;31.14718;33.3913;34.97977;36.7793;40.56902;38.93654;38.93654;34.76293;35.50085;35.52404;36.85204;35.76256;36.24079;41.23456;52.75174;42.89657;41.71551;42.60103;42.91507;42.91507;43.48895;43.48895;49.48148;49.48148;63.30208;63.30208;51.475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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;15;6;7;8;12;5;9;12;8;10;9;9;6;10;9;9;11;10;10;9;8;8;9;10;7;9;9;9;8;9;9;10;13;9;6;9;10;12;15;12;6;9;12 8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;8;9;6;8;8;8;7;8;8;9;12;8;5;8;9;11;14;11;5;8;11 8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;8;9;6;8;8;8;7;8;8;9;12;8;5;8;9;11;14;11;5;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7Y55_C:ASN.18-.;7Y55_C:LEU.19-.;7Y55_C:TRP.20-.;7Y55_C:ALA.21-.;7Y55_C:SER.22-.;7Y55_C:PRO.23-.;7Y55_C:PHE.24-.;7Y55_C:GLY.25-.;7Y55_C:LEU.26-.;7Y55_C:ARG.27-.;7Y55_C:VAL.28-.;7Y55_C:GLU.44-.;7Y55_C:ASN.45-.;7Y55_C:LEU.46-.;7Y55_C:ALA.47-.;7Y55_C:LYS.49-.;7Y55_C:LEU.53-.;7Y55_C:ASN.57-.;7Y55_C:HIS.60-.;7Y55_C:LYS.61-.;7Y55_C:LYS.62-.;7Y55_C:ILE.63-.;7Y55_C:PRO.64-.;7Y55_C:VAL.65-.;7Y55_C:LEU.74-.;7Y55_C:GLU.75-.;7Y55_C:SER.76-.;7Y55_C:LEU.77-.;7Y55_C:ILE.78-.;7Y55_C:ILE.79-.;7Y55_C:VAL.80-.;7Y55_C:ASP.109-.;7Y55_C:ASP.112-.;7Y55_C:LYS.113-.;7Y55_C:TYR.116-.;7Y55_C:ASP.117-.;7Y55_C:ALA.121-.;7Y55_C:MET.124-.;7Y55_C:LYS.125-.;7Y55_C:PHE.175-.;7Y55_C:TRP.178-.;7Y55_C:PHE.225-.;7Y55_C:ALA.226-.;7Y55_C:MET.229-.;7Y55_C:ARG.232-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 35.0 20.0 0.0 False 50.89269;47.89825;46.03464;43.91314;51.01258;50.77617;50.70365;59.82052;63.91334;72.3239;72.63155;87.90155;93.36155;61.68155;65.48771;95.12155;100.81155;104.41155;106.04155;104.81155;61.07123;61.07123;57.4779;60.93141;60.93141;60.84438;60.84438;86.78868;87.15786;74.01786;74.01786;78.58525;114.14586;120.97386;120.97386 50.8926887512207;47.89824676513672;46.034637451171875;43.91313552856445;51.012577056884766;50.77616882324219;50.70364761352539;59.820518493652344;63.91333770751953;72.32389831542969;72.63155364990234;87.90155792236328;93.36155700683594;61.681549072265625;65.48771667480469;95.12155151367188;100.81156158447266;104.41156005859375;106.04155731201172;104.81156158447266;61.07122802734375;61.07122802734375;57.477901458740234;60.93141174316406;60.93141174316406;60.844383239746094;60.844383239746094;86.78868103027344;87.15786743164062;74.01786804199219;74.01786804199219;78.58525085449219;114.14585876464844;120.97386169433594;120.97386169433594 47.34568405151367;46.91402053833008;41.84566879272461;41.72591781616211;40.39234924316406;47.9288330078125;48.66261291503906;50.834428787231445;52.335960388183594;50.05018997192383;51.7759895324707;55.02463912963867;55.812767028808594;49.77008056640625;50.697208404541016;56.96266174316406;57.54744529724121;60.09507751464844;61.97289276123047;60.50203514099121;47.39793014526367;43.49675369262695;46.91402053833008;49.40603828430176;45.9383430480957;47.004112243652344;48.66261291503906;48.2374382019043;52.36206817626953;49.691444396972656;47.89262008666992;50.93281936645508;56.70896911621094;56.8358154296875;56.96266174316406 False 35.0 20.0 0.0 0.6391141414642334 2.6453676223754883 2.19 0.3021 0.2756 4.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.48 17.04 14837.0 1.2053254327780891 53.578377341439946 50.36758041381836 2.19113061058 2.19 ? 7Y55 True 0.0264999999999999 False False 7Y55_GSH_G 7y55 2022-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.19113061058 7y55__1__2.C__2.G 7y55 1 artifact 28 8 2.C C 1 237 UniProt__A0A9E8RZN7 2.C C 1 237 UniProt__A0A9E8RZN7 2.G C 2 7y55__1__2.G 2 G GSH SMALLMOLECULE cofactor 11 -41.150999999999996;-8.843250000000001;63.45455 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 28 8 2.C_22_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.C_22_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.C_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.C_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_75_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_24_type:hydrophobic_contacts;2.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 237 UniProt__A0A9E8RZN7 2.C C 1 237 UniProt__A0A9E8RZN7 2.K C 3 2.C_49_37;2.C_61_49;2.C_75_63;2.C_24_12;2.C_76_64;2.C_22_10 2.C_18_6;2.C_19_7;2.C_21_9;2.C_22_10;2.C_23_11;2.C_24_12;2.C_25_13;2.C_27_15;2.C_46_34;2.C_49_37;2.C_53_41;2.C_57_45;2.C_60_48;2.C_61_49;2.C_62_50;2.C_63_51;2.C_64_52;2.C_75_63;2.C_76_64;2.C_77_65;2.C_78_66;2.C_79_67;2.C_112_100;2.C_116_104;2.C_124_112;2.C_178_166;2.C_225_213;2.C_229_217 15.0 1.65 18.0 1.74 23.0 ['N1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '3406', '3314', '117', '116', '285', '285'] ['67.78', '48.90', '47.89', '73.55', '51.47', '59.12', '59.12'] ['30.76', '21.14', '22.95', '8.79', '13.51', '23.47', '22.73'] ['5.15', '0.26', '0.00', '31.03', '32.35', '10.13', '10.71'] ['2.38', '2.11', '2.87', '0.00', '0.00', '0.00', '0.00'] ['-153.04', '-111.92', '66.86', '-139.10', '102.50', '59.80', '-120.43'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.97', '4.22'] ['1.42', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '471', '1899', '34', '303'] ['113.38', '124.09', '115.83', '122.95', '114.19', '112.74'] ['3.41', '2.27', '1.73', '1.69', '1.12', '3.47'] ['0.12', '0.00', '0.13', '0.00', '2.25', '0.30'] ['2.63', '-2.08', '2.59', '-2.11', '-4.76', '2.16'] ['122.34', '119.36', '120.33', '119.39', '108.84', '120.25'] ['HA31'] ['2.03'] ['0.41'] ['49'] Fail GSH -832227 103 7Y55__F__GSH 0.566 0.394 95.18 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.174;0.189;0.15;0.156;0.147;0.343;0.201;0.247;0.275;0.236;0.235;0.351;0.425;0.282;0.25;0.149;0.128;0.128;0.209;0.16;0.233;0.269;0.277;0.172;0.22;0.282;0.349;0.375;0.298;0.293;0.184;0.263;0.217;0.159;0.216;0.242;0.185;0.244;0.187;0.351;0.196;0.171;0.143;0.252;0.281;0.382;0.383 0.714;1.22;0.63;0.579;0.504;4.601;1.445;2.389;1.885;2.264;1.071;3.524;5.978;3.084;1.207;0.413;-0.016;0.065;0.645;-0.026;2.15;2.641;3.091;0.974;1.845;1.709;3.879;4.97;3.482;3.379;1.216;2.73;1.286;0.712;1.271;1.097;1.423;1.697;1.183;2.59;1.485;1.048;0.659;2.721;2.908;3.465;5.428 0.858;0.906;0.941;0.96;0.942;0.846;0.893;0.913;0.897;0.94;0.747;0.804;0.775;0.865;0.873;0.916;0.892;0.941;0.864;0.919;0.885;0.962;0.882;0.86;0.924;0.86;0.89;0.89;0.91;0.893;0.967;0.913;0.914;0.92;0.891;0.849;0.923;0.914;0.853;0.794;0.911;0.912;0.922;0.85;0.653;0.752;0.721 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;7;8;12;5;9;12;8;10;9;9;6;10;9;9;11;10;10;9;8;8;8;9;10;7;9;9;9;8;6;9;8;9;10;13;9;9;10;6;12;15;12;9;12;12 8;8;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;7;8;9;6;8;8;8;7;5;8;7;8;9;12;8;8;9;5;11;14;11;8;11;11 8;8;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;7;8;9;6;8;8;8;7;5;8;7;8;9;12;8;8;9;5;11;14;11;8;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7Y55_B:ASN.18-.;7Y55_B:LEU.19-.;7Y55_B:ALA.21-.;7Y55_B:SER.22-.;7Y55_B:PRO.23-.;7Y55_B:PHE.24-.;7Y55_B:GLY.25-.;7Y55_B:LEU.26-.;7Y55_B:ARG.27-.;7Y55_B:VAL.28-.;7Y55_B:GLU.44-.;7Y55_B:ASN.45-.;7Y55_B:LEU.46-.;7Y55_B:ALA.47-.;7Y55_B:LYS.49-.;7Y55_B:LEU.53-.;7Y55_B:ASN.57-.;7Y55_B:HIS.60-.;7Y55_B:LYS.61-.;7Y55_B:LYS.62-.;7Y55_B:ILE.63-.;7Y55_B:PRO.64-.;7Y55_B:VAL.65-.;7Y55_B:VAL.73-.;7Y55_B:LEU.74-.;7Y55_B:GLU.75-.;7Y55_B:SER.76-.;7Y55_B:LEU.77-.;7Y55_B:ILE.78-.;7Y55_B:ILE.79-.;7Y55_B:VAL.80-.;7Y55_B:ALA.108-.;7Y55_B:ASP.109-.;7Y55_B:VAL.111-.;7Y55_B:ASP.112-.;7Y55_B:LYS.113-.;7Y55_B:TYR.116-.;7Y55_B:ASP.117-.;7Y55_B:MET.124-.;7Y55_B:LYS.125-.;7Y55_B:ALA.171-.;7Y55_B:PHE.175-.;7Y55_B:TRP.178-.;7Y55_B:PHE.225-.;7Y55_B:MET.229-.;7Y55_B:ARG.232-.;7Y55_B:PHE.233-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 35.0 20.0 0.0 False 110.71155;107.71155;101.23155;98.31155;98.99155;109.52155;108.55155;104.62155;107.38155;95.75155;87.76704;86.61155;86.86155;83.15905;85.75419;86.67452;84.00155;85.96407;80.02461;94.08856;132.85386;132.85386;129.25386;131.42586;131.42586;130.26186;130.26186;114.90186;105.32045;99.79086;99.79086;102.90503;104.00943;100.80186;100.80186 110.71155548095703;107.71155548095703;101.23155212402344;98.31156158447266;98.9915542602539;109.52155303955078;108.55155944824219;104.62155151367188;107.38156127929688;95.75155639648438;87.76703643798828;86.61155700683594;86.86155700683594;83.1590576171875;85.75418853759766;86.67452239990234;84.00155639648438;85.96406555175781;80.02460479736328;94.08856964111328;132.85386657714844;132.85386657714844;129.2538604736328;131.4258575439453;131.4258575439453;130.26185607910156;130.26185607910156;114.90186309814453;105.32044982910156;99.79085540771484;99.79085540771484;102.905029296875;104.00942993164062;100.80186462402344;100.80186462402344 54.69234848022461;54.59041404724121;52.220048904418945;53.671016693115234;50.670448303222656;58.60894775390625;59.25333023071289;62.323516845703125;64.74671936035156;62.49502182006836;64.22174453735352;69.39885711669922;65.50376892089844;61.57523727416992;59.27119064331055;71.12541961669922;71.0959358215332;72.6360855102539;71.34540557861328;78.48314666748047;54.90771484375;52.69950485229492;53.43136215209961;59.235469818115234;57.316749572753906;58.60894775390625;59.235469818115234;61.57523727416992;66.82355499267578;63.501319885253906;60.57633972167969;58.80776023864746;73.35639190673828;70.49031829833984;70.72925567626953 False 35.0 20.0 0.0 0.6604368686676025 2.6453676223754883 2.19 0.3021 0.2756 4.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.48 17.04 14837.0 1.2053254327780891 53.578377341439946 50.36758041381836 2.19113061058 2.19 ? 7Y55 True 0.0264999999999999 False False 7Y55_GSH_F 7y55 2022-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.19113061058 7y55__2__1.B__1.F 7y55 2 artifact 28 10 1.B B 1 237 UniProt__A0A9E8RZN7 1.B;2.D B;D 1;1 237;237 UniProt__A0A9E8RZN7;UniProt__A0A9E8RZN7 1.F B 2 7y55__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 -67.8792;5.42655;4.35325 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 28 10 1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_75_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_76_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_27_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 237 UniProt__A0A9E8RZN7 1.B;2.D B;D 1;1 237;237 UniProt__A0A9E8RZN7;UniProt__A0A9E8RZN7 1.J B 3 1.B_75_64;1.B_49_38;1.B_76_65;1.B_27_16;1.B_77_66;1.B_63_52;1.B_62_51 1.B_18_7;1.B_19_8;1.B_22_11;1.B_23_12;1.B_24_13;1.B_25_14;1.B_27_16;1.B_46_35;1.B_49_38;1.B_53_42;1.B_57_46;1.B_60_49;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_74_63;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_79_68;1.B_112_101;1.B_116_105;1.B_178_167;1.B_225_214;1.B_232_221;2.D_113_100 15.0 1.66 18.0 1.68 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '42', '367', '117', '116'] ['62.12', '64.67', '50.68', '51.84', '53.50', '63.66', '42.96', '68.51'] ['17.80', '15.67', '23.08', '22.22', '44.45', '33.88', '7.53', '22.53'] ['9.99', '4.18', '0.52', '0.02', '0.63', '0.21', '26.34', '24.69'] ['1.82', '0.15', '3.64', '2.73', '4.76', '2.45', '0.00', '0.00'] ['-73.27', '106.33', '48.05', '-132.35', '-39.83', '-152.88', '-106.85', '140.52'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.87', '3.89'] ['1.42', '1.42'] ['CG1,CB1,CA1', 'C2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '3342', '366', '1637', '34', '303'] ['113.84', '111.16', '116.54', '122.99', '114.19', '112.74'] ['2.33', '2.72', '2.02', '2.15', '1.12', '3.47'] ['3.12', '0.06', '1.74', '0.02', '0.70', '0.03'] ['-3.10', '-3.24', '3.20', '-2.02', '-3.39', '2.26'] ['106.61', '102.33', '123.00', '118.66', '110.39', '120.58'] Fail GSH -832228 104 7Y55__H__GSH 0.694 0.262 61.64 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.15;0.109;0.135;0.148;0.148;0.209;0.157;0.202;0.18;0.245;0.123;0.175;0.151;0.195;0.177;0.43;0.282;0.18;0.138;0.147;0.217;0.143;0.171;0.136;0.159;0.125;0.192;0.174;0.221;0.256;0.219;0.212;0.171;0.319;0.188;0.231;0.216;0.18;0.193;0.133;0.183;0.197;0.217 0.433;-0.317;0.131;0.773;0.593;1.485;0.68;1.688;1.091;2.349;-0.36;1.034;-0.071;1.048;0.978;5.835;1.645;1.038;0.143;0.384;0.755;-0.259;0.879;0.312;0.712;0.026;1.28;0.242;1.691;2.571;1.863;1.719;0.954;2.839;0.845;0.947;2.078;0.723;1.294;0.262;1.574;1.585;1.734 0.931;0.909;0.97;0.94;0.932;0.888;0.912;0.944;0.95;0.888;0.942;0.861;0.882;0.911;0.894;0.902;0.896;0.937;0.866;0.9;0.856;0.947;0.909;0.897;0.905;0.962;0.889;0.915;0.901;0.931;0.867;0.916;0.94;0.853;0.892;0.836;0.852;0.927;0.73;0.958;0.919;0.878;0.795 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;15;6;7;8;12;5;9;12;8;10;9;9;6;10;9;9;11;10;10;9;8;8;8;9;10;7;9;9;9;8;9;9;10;13;9;9;12;15;12;9 8;8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;7;8;9;6;8;8;8;7;8;8;9;12;8;8;11;14;11;8 8;8;8;14;5;6;7;11;4;8;11;7;9;8;8;5;9;8;8;10;9;9;8;7;7;7;8;9;6;8;8;8;7;8;8;9;12;8;8;11;14;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7Y55_D:LEU.17-.;7Y55_D:ASN.18-.;7Y55_D:LEU.19-.;7Y55_D:TRP.20-.;7Y55_D:ALA.21-.;7Y55_D:SER.22-.;7Y55_D:PRO.23-.;7Y55_D:PHE.24-.;7Y55_D:GLY.25-.;7Y55_D:LEU.26-.;7Y55_D:ARG.27-.;7Y55_D:VAL.28-.;7Y55_D:GLU.44-.;7Y55_D:ASN.45-.;7Y55_D:LEU.46-.;7Y55_D:ALA.47-.;7Y55_D:LYS.49-.;7Y55_D:LEU.53-.;7Y55_D:ASN.57-.;7Y55_D:HIS.60-.;7Y55_D:LYS.61-.;7Y55_D:LYS.62-.;7Y55_D:ILE.63-.;7Y55_D:PRO.64-.;7Y55_D:VAL.65-.;7Y55_D:VAL.73-.;7Y55_D:LEU.74-.;7Y55_D:GLU.75-.;7Y55_D:SER.76-.;7Y55_D:LEU.77-.;7Y55_D:ILE.78-.;7Y55_D:ILE.79-.;7Y55_D:VAL.80-.;7Y55_D:ASP.109-.;7Y55_D:ASP.112-.;7Y55_D:LYS.113-.;7Y55_D:TYR.116-.;7Y55_D:ASP.117-.;7Y55_D:MET.124-.;7Y55_D:PHE.175-.;7Y55_D:TRP.178-.;7Y55_D:PHE.225-.;7Y55_D:MET.229-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 35.0 20.0 0.0 False 55.29155;59.89601;72.915;55.29577;67.02907;59.32155;59.50155;58.34155;57.94155;57.08155;57.41479;61.11155;62.88155;57.27446;59.28641;76.85336;61.91155;63.8069;64.37706;65.28718;66.34986;66.34986;71.87521;71.18586;71.18586;71.40186;71.40186;68.49786;68.89775;68.72936;68.72936;71.14369;92.22403;74.29386;74.29386 55.29154968261719;59.89601135253906;72.91500091552734;55.295772552490234;67.02906799316406;59.32154846191406;59.501548767089844;58.341548919677734;57.941551208496094;57.08155059814453;57.414794921875;61.11154556274414;62.88154983520508;57.27446365356445;59.286415100097656;76.85336303710938;61.91154861450195;63.80690002441406;64.37706756591797;65.28717803955078;66.34986877441406;66.34986877441406;71.87520599365234;71.18585968017578;71.18585968017578;71.40186309814453;71.40186309814453;68.49786376953125;68.89775848388672;68.72935485839844;68.72935485839844;71.14369201660156;92.2240219116211;74.29385375976562;74.29385375976562 45.460540771484375;45.0472412109375;44.02988243103027;41.9023323059082;45.460540771484375;48.47195053100586;48.949981689453125;51.35918426513672;52.02152442932129;51.51304626464844;52.414451599121094;55.29154968261719;54.15168762207031;50.976402282714844;50.34209060668945;56.004783630371094;57.02716064453125;59.286415100097656;59.78532028198242;59.93461799621582;44.43339920043945;44.331722259521484;44.29901123046875;49.95797920227051;47.871978759765625;47.925437927246094;48.217172622680664;50.34209060668945;54.84488487243652;52.27687454223633;49.95083999633789;49.10255813598633;57.17800712585449;56.14949035644531;56.14835739135742 False 35.0 20.0 0.0 0.6309633255004883 2.6453676223754883 2.19 0.3021 0.2756 4.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.48 17.04 14837.0 1.2053254327780891 53.578377341439946 50.36758041381836 2.19113061058 2.19 ? 7Y55 True 0.0264999999999999 False False 7Y55_GSH_H 7y55 2022-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.19113061058 7y55__2__2.D__2.H 7y55 2 artifact 27 7 2.D D 1 237 UniProt__A0A9E8RZN7 2.D D 1 237 UniProt__A0A9E8RZN7 2.H D 2 7y55__2__2.H 2 H GSH SMALLMOLECULE cofactor 11 -65.51294999999999;-14.116650000000002;-7.7545 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 5 27 7 2.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_75_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.D_76_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;2.D_62_type:hydrophobic_contacts;2.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 237 UniProt__A0A9E8RZN7 2.D D 1 237 UniProt__A0A9E8RZN7 2.L D 3 2.D_62_49;2.D_63_50;2.D_49_36;2.D_75_62;2.D_76_63 2.D_18_5;2.D_19_6;2.D_21_8;2.D_22_9;2.D_23_10;2.D_24_11;2.D_25_12;2.D_27_14;2.D_46_33;2.D_49_36;2.D_53_40;2.D_57_44;2.D_60_47;2.D_61_48;2.D_62_49;2.D_63_50;2.D_64_51;2.D_74_61;2.D_75_62;2.D_76_63;2.D_77_64;2.D_78_65;2.D_79_66;2.D_112_99;2.D_116_103;2.D_178_165;2.D_225_212 15.0 1.66 18.0 1.58 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '117', '116', '285', '285'] ['59.28', '61.04', '75.51', '75.24', '54.81', '33.81', '71.08', '114.02', '114.25'] ['20.94', '18.54', '30.13', '30.10', '44.45', '9.53', '27.51', '47.09', '47.76'] ['4.96', '1.50', '2.08', '1.80', '1.95', '16.71', '18.97', '0.52', '0.11'] ['1.82', '0.30', '0.91', '0.68', '4.76', '0.00', '0.00', '3.51', '4.56'] ['68.25', '-112.01', '-170.28', '9.46', '-38.52', '-97.22', '146.25', '-147.43', '32.48'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.86', '4.11'] ['1.42', '1.42'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '34', '366', '34', '303'] ['113.38', '113.84', '111.28', '116.54', '114.19', '112.74'] ['3.41', '2.33', '1.43', '2.02', '1.12', '3.47'] ['0.02', '3.39', '2.75', '0.06', '0.57', '0.07'] ['2.02', '-3.21', '-3.61', '2.37', '-2.26', '2.04'] ['120.26', '106.35', '106.14', '121.32', '111.66', '119.84'] Fail GSH -848994 379 2FHE__C__GSH 1.0 A 233.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.26;18.52;18.46;15.02;16.8;18.08;13.43;17.61;13.47;12.23;17.75;16.13;21.09;19.75;20.58;19.42;17.46;16.39;16.4;20.27;13.59;19.59;22.04;18.91;20.65;19.68;19.68;18.88;17.34;16.22;18.08;17.58;19.0;16.92;22.02;17.48;19.11;16.12;17.39;18.1;24.83;25.25;21.74;20.46;25.95;16.67;15.33;17.69;16.36;13.22;16.36;17.9;16.75;14.03;15.28;9.38;9.47;19.61;17.7;16.84;14.35;17.23;13.42;16.74;27.72;17.5;28.34;30.01;34.56;33.7;30.62;30.84;31.93;26.83;27.09;20.24;23.38;20.38;24.13;23.4;18.05;23.42;16.26;18.48;32.08;38.61;39.6;43.96;39.54;46.91;47.39;51.16;42.79;52.07;50.33;26.64;22.17;24.76;21.41;21.51;20.89;25.06;26.57;23.12;25.97;29.56;31.0;28.3;25.22;23.25;21.54;25.37;21.61;20.76;21.75;23.55;22.81;22.91;22.7;25.51;24.69;21.41;22.87;21.35;18.72;20.63;19.69;17.59;16.83;15.77;20.58;15.84;15.6;16.1;16.36;19.01;16.9;15.68;16.54;17.02;16.59;17.18;16.29;15.02;10.28;12.77;17.78;19.37;16.34;16.8;20.04;14.19;15.39;14.85;15.73;15.88;15.26;17.67;17.83;16.33;17.42;17.68;21.98;14.55;14.35;11.3;12.52;15.59;8.2;8.88;16.87;15.7;12.7;12.55;13.26;14.85;13.72;11.85;13.18;12.06;12.6;13.57;13.92;10.74;12.77;9.96;12.1;11.55;12.63;8.51;7.9;10.37;8.84;10.51;12.28;14.37;10.99;12.03;13.86;9.51;13.2;13.67;13.91;13.74;11.92;8.17;4.64;19.25;21.64;18.86;21.3;29.57;43.48;54.02;57.17;53.85;23.13;23.29;20.09;19.51;20.56;29.1;28.39;35.16;34.98;34.65;38.65;45.06;45.0;50.42;49.69;58.11;58.16;71.16;18.75;18.02;17.35;21.67;19.75;23.66;16.69;16.13;19.29;19.73;21.58;20.82;26.85;29.08;30.33;35.99;31.51;37.96;34.0;37.32;37.55;38.25;12.74;13.53;13.3;14.93;14.16;17.89;17.19;15.36;12.68;12.03;11.74;11.88;10.82;11.66;12.71;13.99;14.28;10.35;11.07;15.98;16.56;13.88;13.99;14.71;16.68;12.62;13.2;12.77;17.55;15.5;4.13;16.66;14.72;15.07;17.51;15.01;9.96;7.94;15.63;16.89;17.6;13.63;14.96;19.99;20.92;21.07;17.02;17.8;17.4;19.69;20.42;18.81;20.0;18.24;18.38;23.57;21.98;23.84;28.82;42.28;53.22;58.55;52.44;25.53;28.78;29.63;33.73;33.9;49.64;63.98;73.64;75.0;73.48;72.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;10;5;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;8;10;7;13;9;5;11;9;10;5;6;6;8;9;9;10;12 12;14;8;11;4;8;9;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;7;9;6;12;8;4;10;8;9;4;5;5;7;8;8;9;11 12;14;8;11;4;8;9;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;7;9;6;12;8;4;10;8;9;4;5;5;7;8;8;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2FHE_A:TYR.6-.;2FHE_A:TRP.7-.;2FHE_A:ILE.9-.;2FHE_A:ARG.10-.;2FHE_A:GLY.11-.;2FHE_A:LEU.12-.;2FHE_A:GLN.13-.;2FHE_A:GLY.37-.;2FHE_A:TRP.40-.;2FHE_A:PHE.41-.;2FHE_A:LYS.44-.;2FHE_A:PHE.45-.;2FHE_A:PRO.52-.;2FHE_A:ASN.53-.;2FHE_A:LEU.54-.;2FHE_A:PRO.55-.;2FHE_A:TYR.56-.;2FHE_A:THR.65-.;2FHE_A:GLN.66-.;2FHE_A:SER.67-.;2FHE_A:LEU.68-.;2FHE_A:ALA.69-.;2FHE_A:ILE.70-.;2FHE_A:VAL.99-.;2FHE_A:GLN.103-.;2FHE_A:SER.106-.;2FHE_A:TYR.110-.;2FHE_A:ASN.203-.;2FHE_A:GLY.204-.;2FHE_A:HIS.206-.;2FHE_B:MET.93-.;2FHE_B:GLU.95-.;2FHE_B:GLY.96-.;2FHE_B:ALA.97-.;2FHE_B:ALA.98-.;2FHE_B:VAL.99-.;2FHE_B:ASP.100-.;2FHE_B:LEU.101-.;2FHE_B:GLN.103-.;2FHE_B:ARG.107-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 19.07;18.27;16.94;16.0;7.8;14.83;22.15;21.93;24.74;21.36;21.99;20.72;24.17;19.16;23.52;20.22;22.84;24.67;27.72;24.05 19.06999969482422;18.270000457763672;16.940000534057617;16.0;7.800000190734863;14.829999923706055;22.149999618530273;21.93000030517578;24.740001678466797;21.35999870300293;21.989999771118164;20.720001220703125;24.170000076293945;19.15999984741211;23.520000457763672;20.220001220703125;22.84000015258789;24.670000076293945;27.720001220703125;24.049999237060547 15.600000381469727;15.989999771118164;16.11500072479248;16.21000099182129;15.769999504089355;16.550000190734863;16.920000076293945;17.59000015258789;19.06999969482422;18.079999923706055;18.960000038146973;20.270000457763672;20.324999809265137;18.489999771118164;17.649999618530273;20.579999923706055;21.35999870300293;22.06999969482422;21.72000026702881;22.824999809265137 False 20.0 20.0 0.0 0.2259750366210937 0.453749418258667 2.3 0.234 0.183 8.85 0.47 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3760.0 2.341320087981683 26.66834848668981 23.11000061035156 2.3 2.3 3.25 2FHE False 0.051 2FHE_GSH_C 2fhe 1998-10-21 dimeric X-RAY DIFFRACTION TRANSFERASE/SUBSTRATE 7.0 2.3 2fhe__1__1.A__1.C 2fhe 1 artifact 18 11 1.A A 1 216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.C A 2 2fhe__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.611000000000004;7.166550000000001;23.93495 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_12_type:hydrophobic_contacts;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.F;1.E B;A 3;3 1.A_12_11;1.A_53_52;1.A_67_66;1.A_40_39;1.A_68_67;1.A_54_53;1.A_44_43;1.A_66_65 1.A_6_5;1.A_7_6;1.A_9_8;1.A_12_11;1.A_40_39;1.A_41_40;1.A_44_43;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.B_96_95;1.B_97_96;1.B_100_99 15.0 0.64 18.0 0.71 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.95'] ['19.14'] ['0.31'] ['4.51'] ['-134.42'] GSH -848995 380 2FHE__D__GSH 1.0 B 233.0 D 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.95;11.69;12.52;14.69;10.85;18.32;18.14;18.11;15.35;12.18;8.48;11.84;7.06;11.46;12.86;13.94;13.06;8.59;8.4;11.91;13.56;12.17;10.93;12.91;15.65;6.33;11.41;10.25;13.46;11.25;6.79;13.2;13.67;13.91;13.74;11.92;8.17;4.64;12.51;16.58;18.7;15.61;13.96;20.2;17.85;22.07;15.81;19.77;18.91;21.79;16.54;17.53;17.73;15.19;19.25;21.64;18.86;21.3;29.57;43.48;54.02;57.17;53.85;22.79;26.12;26.12;29.12;34.68;48.15;64.5;73.76;74.89;73.32;74.26;16.99;16.08;19.98;17.67;17.86;15.04;13.76;18.3;7.49;14.97;18.11;19.3;21.62;22.7;25.84;26.8;18.91;19.0;21.47;22.85;16.96;24.31;26.73;25.76;23.64;24.08;23.56;22.26;19.6;18.9;22.9;21.8;26.63;19.81;20.79;20.48;21.43;20.53;16.9;18.63;25.43;29.31;27.54;20.21;31.49;19.14;16.19;19.93;21.8;16.13;16.49;18.84;19.57;16.71;16.25;11.19;10.79;19.16;17.74;15.95;17.97;14.5;14.65;19.36;26.27;17.56;45.18;42.38;41.75;44.17;35.77;35.19;33.17;31.58;30.5;28.62;26.63;30.26;29.89;25.17;43.33;46.44;45.68;48.0;45.8;50.19;48.93;49.81;52.65;50.73;49.85;31.46;30.31;31.67;30.14;28.13;24.74;24.66;20.48;21.94;33.38;31.35;32.14;34.77;28.32;30.02;29.04;26.74;30.83;30.55;24.28;26.68;25.15;25.34;25.53;26.61;27.44;25.65;23.84;19.6;19.07;20.88;19.02;16.75;19.7;21.06;15.26;15.23;16.63;16.73;17.13;21.04;20.06;16.84;15.87;13.93;12.47;16.69;17.08;13.14;11.26;11.72;17.07;18.7;20.11;16.7;18.23;20.07;17.75;17.0;19.36;21.21;24.47;16.54;18.1;16.63;14.29;17.19;19.88;14.34;16.32;13.67;10.99;13.75;9.56;11.92;15.4;13.75;10.77;11.7;13.33;15.34;16.93;9.69;6.97;11.53;13.23;14.4;18.43;11.69;17.06;9.56;15.86;12.86;12.08;11.1;13.48;9.5;12.53;10.78;13.15;14.52;13.22;14.26;12.58;9.65;16.66;14.72;15.07;17.51;15.01;9.96;7.94;18.38;23.57;21.98;23.84;28.82;42.28;53.22;58.55;52.44;24.69;22.66;25.26;25.82;19.08;30.41;34.73;38.15;40.59;43.41;41.08;48.11;47.73;52.06;50.85;57.93;59.17;70.58;21.31;22.28;26.22;29.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;6;8;9;9;10;12;13;15;9;12;5;9;10;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;8;10;7;13;5 8;9;4;5;5;7;8;8;9;11;12;14;8;11;4;8;9;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;7;9;6;12;4 8;9;4;5;5;7;8;8;9;11;12;14;8;11;4;8;9;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;7;9;6;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2FHE_A:MET.93-.;2FHE_A:GLU.95-.;2FHE_A:GLY.96-.;2FHE_A:ALA.97-.;2FHE_A:ALA.98-.;2FHE_A:VAL.99-.;2FHE_A:ASP.100-.;2FHE_A:LEU.101-.;2FHE_A:GLN.103-.;2FHE_A:ARG.107-.;2FHE_B:TYR.6-.;2FHE_B:TRP.7-.;2FHE_B:ILE.9-.;2FHE_B:ARG.10-.;2FHE_B:GLY.11-.;2FHE_B:LEU.12-.;2FHE_B:GLN.13-.;2FHE_B:TRP.40-.;2FHE_B:PHE.41-.;2FHE_B:LYS.44-.;2FHE_B:PHE.45-.;2FHE_B:PRO.52-.;2FHE_B:ASN.53-.;2FHE_B:LEU.54-.;2FHE_B:PRO.55-.;2FHE_B:TYR.56-.;2FHE_B:THR.65-.;2FHE_B:GLN.66-.;2FHE_B:SER.67-.;2FHE_B:LEU.68-.;2FHE_B:ALA.69-.;2FHE_B:ILE.70-.;2FHE_B:VAL.99-.;2FHE_B:GLN.103-.;2FHE_B:SER.106-.;2FHE_B:TYR.110-.;2FHE_B:GLY.204-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 22.34;19.74;17.27;17.41;13.95;19.24;22.31;27.15;24.84;24.53;23.46;21.88;24.09;22.25;28.4;20.48;23.15;27.27;31.56;26.06 22.34000015258789;19.740001678466797;17.270000457763672;17.40999984741211;13.949999809265137;19.240001678466797;22.309999465942383;27.149999618530273;24.84000015258789;24.530000686645508;23.459999084472656;21.8799991607666;24.09000015258789;22.25;28.399999618530273;20.479999542236328;23.149999618530273;27.270000457763672;31.559999465942383;26.059999465942383 15.369999885559082;16.05999994277954;16.630001068115234;16.540000915527344;16.28499984741211;16.720001220703125;17.270000457763672;19.155000686645508;19.65000057220459;19.240001678466797;19.934999465942383;21.780000686645508;22.27999973297119;19.869999885559082;19.77500057220459;23.149999618530273;24.420000076293945;24.84000015258789;24.420000076293945;25.760000228881836 False 20.0 20.0 0.0 0.2081482410430908 0.453749418258667 2.3 0.234 0.183 8.85 0.47 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3760.0 2.341320087981683 26.66834848668981 23.11000061035156 2.3 2.3 3.25 2FHE False 0.051 2FHE_GSH_D 2fhe 1998-10-21 dimeric X-RAY DIFFRACTION TRANSFERASE/SUBSTRATE 7.0 2.3 2fhe__1__1.B__1.D 2fhe 1 artifact 18 11 1.B B 1 216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.D B 2 2fhe__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 7.5458;24.68705;19.629699999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_12_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8037553,SCOP2__8032001,SCOP2__8025174,SCOP2__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037553,SCOP2B__8044379,Pfam__PF02798,Pfam__PF14497,UniProt__P56598 1.F B 3 1.B_67_66;1.B_68_67;1.B_66_65;1.B_44_43;1.B_53_52;1.B_54_53;1.B_40_39;1.B_12_11 1.A_96_95;1.A_97_96;1.A_100_99;1.B_6_5;1.B_7_6;1.B_9_8;1.B_12_11;1.B_40_39;1.B_41_40;1.B_44_43;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67 15.0 0.66 18.0 0.73 23.0 ['C3,CA3,N3,C2'] ['843'] ['47.13'] ['19.95'] ['0.22'] ['4.51'] ['-136.40'] GSH -849021 25 1MD3__D__GSH 0.958 0.093 20.61 1.0 20.0 1.0 A 3001.0 D 3.0 . True 0.079;0.104;0.095;0.097;0.068;0.074;0.069;0.103;0.138;0.216;0.128;0.09;0.083;0.08;0.109;0.129;0.1;0.138;0.108;0.088;0.072;0.071;0.112;0.141;0.08;0.072;0.101;0.093;0.128;0.081;0.208;0.069;0.076;0.093;0.093;0.086 -0.818;-0.337;-0.579;-0.744;-0.798;-1.084;-0.833;-0.514;0.545;1.082;-0.464;-0.352;-0.734;-0.595;-0.506;0.01;-0.319;-0.327;-0.205;-0.818;-0.856;-0.921;-0.139;0.264;-1.035;-1.114;-0.101;-0.719;0.218;-0.762;1.563;-0.967;-0.663;-0.859;-0.601;-1.04 0.966;0.941;0.953;0.969;0.985;0.961;0.981;0.974;0.879;0.838;0.929;0.97;0.964;0.974;0.95;0.94;0.952;0.944;0.947;0.975;0.982;0.979;0.978;0.976;0.973;0.981;0.913;0.96;0.945;0.968;0.939;0.978;0.986;0.944;0.965;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.23;18.29;18.39;16.93;17.42;16.05;16.95;16.25;18.47;18.71;18.42;19.01;17.13;19.71;20.38;19.66;19.8;23.71;24.9;23.35;25.98;24.29;25.71;19.36;19.18;18.0;15.92;22.75;23.67;23.32;15.91;16.59;15.81;16.84;16.06;18.04;19.49;22.31;23.69;21.98;23.3;15.92;16.64;17.68;16.64;16.8;16.78;16.69;16.23;16.68;17.0;18.29;20.35;21.45;18.38;20.31;15.16;15.88;15.32;14.97;15.17;16.4;15.05;14.82;16.47;14.57;17.66;17.67;18.21;16.86;35.04;35.29;36.49;35.6;32.89;30.38;29.41;28.89;28.82;28.98;28.36;27.99;29.3;27.99;38.71;41.28;41.17;42.56;41.73;45.18;47.53;50.05;48.95;26.93;29.06;28.6;28.28;29.0;29.08;28.13;28.09;22.77;22.36;21.12;20.01;19.84;21.25;21.84;19.79;19.83;19.68;19.75;18.57;19.66;20.18;18.76;19.02;18.78;17.94;16.89;20.79;21.45;21.86;19.93;20.65;19.4;19.05;16.2;20.21;21.0;24.28;22.2;24.58;18.98;17.4;18.03;18.08;18.06;16.21;16.58;15.65;17.88;16.35;17.99;19.27;15.44;17.14;17.59;17.76;17.58;17.91;16.48;18.73;21.87;23.83;24.63;25.17;17.45;17.45;17.42;16.18;17.05;17.35;17.12;18.57;17.99;19.99;21.02;21.33;15.93;15.61;15.98;13.5;15.08;16.34;18.19;18.7;15.33;14.53;14.8;14.85;13.97;13.72;12.74;13.65;12.32;11.89;13.4;11.64;14.44;14.31;12.53;12.55;12.5;12.03;12.66;11.73;13.16;11.66;12.2;11.22;11.54;12.28;11.5;12.37;12.97;13.21;13.2;14.69;15.14;12.51;14.3;18.23;20.25;18.8;19.61;16.7;16.76;18.59;18.31;17.3;16.15;13.5;11.85;13.27;11.2;7.9;20.84;23.89;22.72;22.79;27.44;37.37;22.01;22.2;24.21;24.15;21.9;22.11;21.08;20.31;25.41;27.28;28.28;28.49;26.69;27.01;26.27;27.35;25.89;26.16;26.49;25.92;19.25;19.94;20.35;17.16;19.49;19.8;19.92;16.16;22.82;25.92;27.65;29.26;12.43;14.53;13.12;14.89;16.16;19.05;17.46;17.98;14.46;13.39;14.18;12.73;14.07;15.65;15.12;13.69;14.27;18.58;19.52;19.89;19.16;16.57;16.06;16.28;14.28;17.48;19.1;18.95;19.94;21.52;22.18;21.8;23.52;21.09;22.0;24.93;26.6;33.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;5;10;9;10 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1MD3_A:TYR.7-.;1MD3_A:PHE.8-.;1MD3_A:VAL.10-.;1MD3_A:ARG.11-.;1MD3_A:GLY.12-.;1MD3_A:ARG.13-.;1MD3_A:CYS.14-.;1MD3_A:LEU.17-.;1MD3_A:TRP.38-.;1MD3_A:GLN.39-.;1MD3_A:LYS.44-.;1MD3_A:CYS.47-.;1MD3_A:TYR.49-.;1MD3_A:GLY.50-.;1MD3_A:GLN.51-.;1MD3_A:LEU.52-.;1MD3_A:PRO.53-.;1MD3_A:LYS.54-.;1MD3_A:TYR.63-.;1MD3_A:GLN.64-.;1MD3_A:SER.65-.;1MD3_A:ASN.66-.;1MD3_A:THR.67-.;1MD3_A:ILE.68-.;1MD3_A:GLU.97-.;1MD3_A:ARG.100-.;1MD3_A:CYS.101-.;1MD3_A:ILE.104-.;1MD3_A:TYR.108-.;1MD3_A:ASN.204-.;1MD3_A:GLY.205-.;1MD3_B:ASP.94-.;1MD3_B:GLY.95-.;1MD3_B:GLU.97-.;1MD3_B:ASP.98-.;1MD3_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 16.81;17.21;17.19;16.36;18.32;17.29;18.6;20.23;17.37;20.75;21.89;21.89;19.76;21.7;27.98;23.07;22.39;24.99;25.59;22.73 16.809999465942383;17.21000099182129;17.190000534057617;16.35999870300293;18.31999969482422;17.290000915527344;18.600000381469727;20.23000144958496;17.369998931884766;20.75;21.889999389648438;21.889999389648438;19.760000228881836;21.700000762939453;27.979999542236328;23.06999969482422;22.389999389648438;24.989999771118164;25.59000015258789;22.73000144958496 17.8799991607666;18.079999923706055;17.979999542236328;17.44999885559082;17.250000953674316;18.94999885559082;18.760000228881836;19.1850004196167;20.309999465942383;19.75;20.75;21.44999885559082;21.34999942779541;20.070000648498535;19.399999618530273;22.389999389648438;23.71000099182129;23.52999973297119;25.170000076293945;22.920000076293945 False 20.0 20.0 0.0 0.225393533706665 0.7502596378326416 2.03 0.2180 0.181 8.26 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.87 1.44 3751.0 2.0968351409243384 23.71389236757832 21.76000022888184 2.03 2.03 ? 1MD3 True 0.037 False True 1MD3_GSH_D 1md3 2002-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.03 1md3__1__1.A_1.B__1.D 1md3 1 artifact 18 16 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D A 3 1md3__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.03105;8.56905;26.65315 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 16 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G A 4 1.A_44_42;1.A_66_64;1.A_13_11;1.A_51_49;1.A_64_62;1.A_65_63;1.A_52_50;1.B_98_96 1.A_7_5;1.A_8_6;1.A_12_10;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_108_106;1.B_94_92;1.B_98_96 15.0 1.36 18.0 0.94 23.0 ['CB2,CA2', 'CB2,SG2'] ['34', '136'] ['1.53', '1.81'] ['0.01', '0.02'] ['0.01', '0.01'] ['3.55', '3.02'] ['1.56', '1.87'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['1.02'] ['-2.39'] ['107.88'] Pass GSH -849023 27 1MD3__F__GSH 0.928 0.103 27.97 1.0 20.0 1.0 B 4001.0 F 3.0 . True 0.068;0.079;0.08;0.11;0.108;0.085;0.084;0.091;0.098;0.105;0.065;0.09;0.071;0.094;0.151;0.268;0.182;0.1;0.08;0.145;0.091;0.106;0.093;0.105;0.074;0.081;0.067;0.069;0.099;0.117;0.093;0.078;0.112;0.086;0.134;0.144 -0.982;-0.612;-1.035;-0.342;-0.738;-0.78;-0.712;-0.605;-0.518;-0.626;-0.848;-0.848;-0.787;-0.696;0.842;1.853;0.275;-0.124;-0.797;0.501;-0.773;-0.454;-0.441;-0.779;-0.924;-0.921;-0.942;-0.952;-0.379;-0.227;-0.859;-1.025;0.151;-0.863;0.345;0.484 0.98;0.983;0.973;0.977;0.919;0.97;0.958;0.95;0.955;0.932;0.972;0.937;0.978;0.978;0.903;0.888;0.885;0.95;0.953;0.96;0.946;0.969;0.965;0.96;0.965;0.962;0.982;0.978;0.969;0.983;0.944;0.976;0.927;0.962;0.931;0.874 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.21;13.92;12.21;12.15;14.68;19.15;19.41;20.72;14.39;14.26;14.86;15.88;13.2;14.69;15.14;12.51;14.3;18.23;20.25;18.8;19.61;16.06;17.26;16.47;15.39;18.85;21.46;22.77;20.64;22.03;22.42;21.62;21.68;22.28;23.89;25.63;27.49;32.87;21.27;21.82;21.8;21.56;21.56;19.99;20.08;21.12;20.97;21.24;21.45;18.51;17.97;16.69;17.39;17.37;17.35;18.49;19.66;22.46;24.09;24.71;25.7;24.3;26.06;26.05;25.58;26.99;27.34;27.92;22.98;21.66;20.56;18.52;23.37;24.87;23.33;18.34;18.53;18.79;20.26;16.31;19.71;21.24;24.38;24.76;24.5;24.44;19.46;19.22;18.86;18.66;17.82;17.36;17.6;17.59;17.8;17.44;17.74;22.03;22.66;22.16;18.8;17.46;17.87;15.76;16.89;18.72;21.02;16.45;17.8;16.39;18.55;17.59;18.84;16.64;18.18;39.38;38.07;38.94;38.63;35.15;33.69;33.67;30.8;31.6;30.96;31.23;30.2;29.93;29.83;40.84;43.01;43.58;44.93;43.88;46.81;48.28;50.09;48.58;31.46;31.97;33.1;31.71;32.3;33.01;31.85;33.2;31.43;28.26;27.61;26.58;26.05;26.97;31.04;22.94;21.43;22.72;22.63;21.83;20.97;20.74;21.43;20.13;19.96;19.74;18.71;23.07;23.92;25.29;26.15;25.14;23.63;23.48;24.84;24.33;24.36;26.18;22.86;26.89;22.75;21.72;22.45;23.13;21.15;20.52;20.95;20.84;21.57;19.82;20.63;20.91;19.88;20.28;20.57;20.28;20.38;19.23;19.16;21.92;23.52;26.82;25.37;26.32;19.98;19.95;19.63;18.42;20.44;19.86;20.32;20.75;21.73;22.8;23.66;24.02;19.53;18.42;17.99;17.24;18.01;18.31;19.16;17.68;14.45;16.51;14.92;15.28;14.33;15.95;16.2;14.26;13.77;15.31;15.59;13.72;15.57;13.38;12.4;15.62;15.8;16.38;16.94;15.93;18.6;15.91;16.95;16.29;14.52;14.87;15.75;17.03;17.13;18.47;14.07;15.65;15.12;13.69;14.27;18.58;19.52;19.89;19.16;17.15;18.62;20.22;20.55;16.78;17.0;16.1;14.73;15.91;12.62;12.37;20.85;23.22;23.4;22.18;26.27;38.21;20.48;20.68;21.87;20.68;19.78;18.63;19.6;15.92;24.11;26.56;27.65;28.4;25.56;27.14;25.88;25.54;26.02;25.96;25.98;23.64;23.74;26.65;28.38;29.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1MD3_A:ASP.94-.;1MD3_A:GLY.95-.;1MD3_A:GLU.97-.;1MD3_A:ASP.98-.;1MD3_A:LYS.102-.;1MD3_B:VAL.6-.;1MD3_B:TYR.7-.;1MD3_B:PHE.8-.;1MD3_B:VAL.10-.;1MD3_B:ARG.11-.;1MD3_B:GLY.12-.;1MD3_B:ARG.13-.;1MD3_B:CYS.14-.;1MD3_B:LEU.17-.;1MD3_B:TRP.38-.;1MD3_B:GLN.39-.;1MD3_B:LYS.44-.;1MD3_B:CYS.47-.;1MD3_B:TYR.49-.;1MD3_B:GLY.50-.;1MD3_B:GLN.51-.;1MD3_B:LEU.52-.;1MD3_B:PRO.53-.;1MD3_B:LYS.54-.;1MD3_B:TYR.63-.;1MD3_B:GLN.64-.;1MD3_B:SER.65-.;1MD3_B:ASN.66-.;1MD3_B:THR.67-.;1MD3_B:ILE.68-.;1MD3_B:GLU.97-.;1MD3_B:ARG.100-.;1MD3_B:CYS.101-.;1MD3_B:ILE.104-.;1MD3_B:TYR.108-.;1MD3_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 19.66;23.25;22.26;20.17;22.45;22.61;25.51;28.24;26.35;28.53;29.94;29.8;29.14;30.73;36.62;32.32;31.68;33.8;33.43;32.99 19.65999984741211;23.25;22.260000228881836;20.170000076293945;22.44999885559082;22.610000610351562;25.510000228881836;28.240001678466797;26.349998474121094;28.530000686645508;29.940000534057617;29.799999237060547;29.14000129699707;30.73000144958496;36.619998931884766;32.31999969482422;31.68000030517578;33.79999923706055;33.43000030517578;32.9900016784668 19.58000087738037;20.56999969482422;19.889999389648438;19.94999885559082;19.40999984741211;21.44499969482422;21.514999389648438;22.44999885559082;22.994999885559082;22.65999984741211;24.329999923706055;25.40000057220459;25.215001106262207;23.424999237060547;22.45499897003174;26.349998474121094;28.240001678466797;28.240001678466797;29.93000030517578;27.920000076293945 False 20.0 20.0 0.0 0.2154378890991211 0.7502596378326416 2.03 0.2180 0.181 8.26 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.87 1.44 3751.0 2.0968351409243384 23.71389236757832 21.76000022888184 2.03 2.03 ? 1MD3 True 0.037 False True 1MD3_GSH_F 1md3 2002-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.03 1md3__1__1.B__1.F 1md3 1 artifact 19 11 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F B 3 1md3__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.471050000000002;15.229599999999996;5.3412 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H B 4 1.B_66_64;1.B_44_42;1.B_64_62;1.B_51_49;1.B_13_11;1.B_52_50;1.B_65_63 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_108_106 15.0 1.21 18.0 0.68 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['23.69'] ['18.57'] ['2.80'] ['2.56'] ['-43.70'] ['O11,C1', 'CB2,CA2', 'CB2,SG2'] ['7201', '34', '136'] ['1.22', '1.53', '1.81'] ['0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01'] ['2.21', '2.73', '2.15'] ['1.28', '1.56', '1.86'] Pass GSH -849032 36 1MD4__D__GSH 0.927 0.093 27.11 1.0 20.0 1.0 A 3001.0 D 3.0 . True 0.081;0.086;0.096;0.114;0.075;0.087;0.07;0.099;0.124;0.114;0.086;0.071;0.085;0.095;0.129;0.073;0.147;0.09;0.096;0.077;0.105;0.082;0.097;0.068;0.078;0.067;0.091;0.109;0.092;0.138;0.088;0.117;0.099;0.089;0.076;0.082 -0.776;-0.709;-0.558;-0.493;-0.68;-0.892;-0.81;-0.595;0.224;-0.656;-0.444;-0.987;-0.511;-0.714;0.01;-0.792;-0.204;-0.586;-0.699;-0.771;-0.381;-0.693;-0.637;-1.198;-1.025;-0.879;-0.76;-0.184;-0.587;0.383;-0.677;0.029;-0.777;-0.662;-1.058;-1.095 0.966;0.96;0.951;0.923;0.982;0.964;0.988;0.977;0.918;0.926;0.956;0.971;0.971;0.933;0.959;0.972;0.916;0.942;0.952;0.972;0.981;0.973;0.97;0.975;0.969;0.976;0.951;0.931;0.959;0.909;0.981;0.976;0.968;0.959;0.979;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.66;27.76;28.3;27.84;25.38;24.53;26.12;25.11;25.87;25.84;26.04;24.76;28.63;31.48;31.53;31.27;31.94;34.29;34.05;33.87;37.29;36.42;36.54;28.61;28.45;27.64;26.58;30.06;31.26;30.27;25.88;26.9;24.88;23.62;24.36;25.89;26.28;28.44;32.26;30.5;33.76;24.74;26.34;26.42;26.56;27.14;26.02;25.36;24.04;25.6;24.62;23.59;25.35;25.38;23.84;23.51;24.12;23.63;24.17;25.68;23.1;25.44;21.93;22.47;23.6;23.35;22.88;25.07;22.65;20.88;44.83;44.23;45.39;44.92;39.98;37.47;35.46;35.5;35.6;33.96;33.9;32.36;34.12;32.94;34.16;33.92;33.72;32.63;33.12;35.25;34.61;36.46;34.79;29.35;29.11;28.62;26.27;29.23;30.67;26.1;26.04;25.56;25.06;25.57;23.25;22.43;22.91;21.91;23.01;23.38;23.57;27.43;28.23;28.89;29.9;26.88;25.62;25.63;24.86;26.21;26.68;28.18;28.31;27.24;25.39;24.49;23.93;25.14;24.17;24.15;25.67;23.51;24.04;23.31;25.12;24.39;22.31;22.26;25.06;24.54;25.58;26.12;25.6;24.52;27.46;27.03;30.17;30.53;29.96;28.88;28.85;29.45;28.76;30.15;28.77;27.93;27.98;28.35;28.5;26.45;27.45;25.31;24.54;23.37;24.02;23.63;24.67;23.15;24.85;22.73;23.66;23.06;22.06;20.67;21.16;21.71;21.45;22.25;22.52;19.94;21.28;19.87;21.58;22.47;22.84;22.46;22.47;22.63;19.95;21.97;22.48;21.91;22.88;22.78;22.3;21.32;22.41;25.33;18.54;21.03;21.87;21.8;20.1;20.68;22.3;23.21;24.42;20.73;22.27;23.34;21.09;21.33;21.7;21.36;21.86;23.96;19.92;19.25;23.48;26.3;26.42;27.38;26.47;27.25;28.01;27.96;29.53;30.21;26.75;26.06;25.62;25.02;34.7;37.24;39.21;38.68;35.94;35.81;35.82;36.2;35.38;34.53;35.87;37.57;29.43;29.78;30.46;28.53;30.07;30.27;30.74;28.0;32.61;35.57;36.9;38.26;22.55;21.64;20.89;21.37;23.86;26.29;24.46;25.74;20.29;19.64;20.96;21.47;19.7;20.35;21.12;23.32;18.72;18.88;19.81;20.82;16.36;22.14;23.02;23.57;21.22;24.65;24.84;24.55;28.15;23.9;25.23;25.37;25.47;25.52;27.64;24.92;25.64;26.18;28.01;28.19;27.78;27.88;29.76;34.2;35.19;38.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;5;10;9;9;10 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;8;9 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1MD4_A:TYR.7-.;1MD4_A:PHE.8-.;1MD4_A:VAL.10-.;1MD4_A:ARG.11-.;1MD4_A:GLY.12-.;1MD4_A:ARG.13-.;1MD4_A:CYS.14-.;1MD4_A:LEU.17-.;1MD4_A:TRP.38-.;1MD4_A:LYS.44-.;1MD4_A:CYS.47-.;1MD4_A:TYR.49-.;1MD4_A:GLY.50-.;1MD4_A:GLN.51-.;1MD4_A:LEU.52-.;1MD4_A:PRO.53-.;1MD4_A:LYS.54-.;1MD4_A:TYR.63-.;1MD4_A:GLN.64-.;1MD4_A:SER.65-.;1MD4_A:ASN.66-.;1MD4_A:THR.67-.;1MD4_A:ILE.68-.;1MD4_A:GLU.97-.;1MD4_A:ARG.100-.;1MD4_A:CYS.101-.;1MD4_A:ILE.104-.;1MD4_A:TYR.108-.;1MD4_A:ASN.204-.;1MD4_A:GLY.205-.;1MD4_B:ASP.94-.;1MD4_B:GLY.95-.;1MD4_B:GLU.97-.;1MD4_B:ASP.98-.;1MD4_B:LEU.99-.;1MD4_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 19.25;18.64;18.37;19.59;18.94;17.65;21.35;25.13;21.81;28.85;31.5;30.34;27.3;33.63;40.64;30.45;32.95;34.91;34.86;35.95 19.25;18.64000129699707;18.369998931884766;19.59000015258789;18.940000534057617;17.649999618530273;21.349998474121094;25.130001068115234;21.809999465942383;28.849998474121094;31.5;30.34000015258789;27.299999237060547;33.62999725341797;40.63999938964844;30.44999885559082;32.95000076293945;34.90999984741211;34.86000061035156;35.95000076293945 23.914999961853027;24.740001678466797;24.585000038146973;24.645000457763672;24.030000686645508;24.849998474121094;25.130001068115234;25.38499927520752;25.869998931884766;25.6200008392334;26.77999973297119;28.20500087738037;28.270000457763672;27.010000228881836;26.030000686645508;31.5;33.03000068664551;32.83500099182129;33.62999725341797;31.5 False 20.0 20.0 0.0 0.1972870826721191 0.6737661361694336 2.1 0.2350 0.207 10.2 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.89 1.92 3644.0 1.9600360007135509 32.51819163959976 31.39999961853028 2.1 2.1 1.9 1MD4 True 0.0279999999999999 False True 1MD4_GSH_D 1md4 2002-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 2.1 1md4__1__1.A_1.B__1.D 1md4 1 artifact 19 14 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D A 3 1md4__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 10.79375;8.4618;26.615299999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G A 4 1.A_44_42;1.A_66_64;1.A_13_11;1.A_51_49;1.A_64_62;1.A_65_63;1.A_97_95;1.A_52_50;1.B_98_96 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_104_102;1.A_108_106;1.B_94_92;1.B_98_96 15.0 1.12 18.0 0.75 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2'] ['677', '117'] ['118.28', '21.23'] ['48.97', '18.49'] ['0.19', '0.27'] ['4.28', '4.27'] ['-26.07', '-46.22'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.76'] ['1.56'] Pass GSH -849034 38 1MD4__F__GSH 0.947 0.094 27.02 1.0 20.0 1.0 B 4001.0 F 3.0 . True 0.076;0.084;0.068;0.063;0.122;0.104;0.102;0.091;0.084;0.107;0.099;0.095;0.059;0.085;0.113;0.261;0.159;0.08;0.094;0.087;0.111;0.14;0.103;0.116;0.084;0.088;0.063;0.083;0.077;0.086;0.099;0.088;0.075;0.097;0.123;0.147 -0.86;-0.528;-1.198;-1.058;-0.131;-0.793;-0.332;-0.605;-0.8;-0.597;-0.275;-0.774;-1.062;-0.877;-0.027;1.749;-0.04;-0.581;-0.501;-0.477;-0.476;0.232;-0.266;-0.629;-0.712;-0.818;-1.01;-0.73;-0.786;-0.863;-0.777;-0.877;-0.696;-0.637;0.112;0.535 0.979;0.978;0.975;0.978;0.933;0.932;0.937;0.933;0.967;0.935;0.952;0.941;0.985;0.963;0.934;0.77;0.88;0.974;0.94;0.971;0.925;0.946;0.957;0.948;0.958;0.962;0.975;0.973;0.971;0.971;0.968;0.967;0.959;0.963;0.909;0.838 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1MD4_A:ASP.94-.;1MD4_A:GLY.95-.;1MD4_A:GLU.97-.;1MD4_A:ASP.98-.;1MD4_A:LEU.99-.;1MD4_A:LYS.102-.;1MD4_B:TYR.7-.;1MD4_B:PHE.8-.;1MD4_B:VAL.10-.;1MD4_B:ARG.11-.;1MD4_B:GLY.12-.;1MD4_B:ARG.13-.;1MD4_B:CYS.14-.;1MD4_B:LEU.17-.;1MD4_B:TRP.38-.;1MD4_B:GLN.39-.;1MD4_B:LYS.44-.;1MD4_B:CYS.47-.;1MD4_B:TYR.49-.;1MD4_B:GLY.50-.;1MD4_B:GLN.51-.;1MD4_B:LEU.52-.;1MD4_B:PRO.53-.;1MD4_B:LYS.54-.;1MD4_B:TYR.63-.;1MD4_B:GLN.64-.;1MD4_B:SER.65-.;1MD4_B:ASN.66-.;1MD4_B:THR.67-.;1MD4_B:ILE.68-.;1MD4_B:GLU.97-.;1MD4_B:ARG.100-.;1MD4_B:CYS.101-.;1MD4_B:ILE.104-.;1MD4_B:TYR.108-.;1MD4_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 25.76;25.11;23.97;22.17;23.77;23.98;25.36;27.59;23.23;27.42;30.13;28.62;27.65;31.16;39.55;29.5;27.02;25.82;26.21;26.48 25.760000228881836;25.110000610351562;23.969999313354492;22.170000076293945;23.770000457763672;23.979999542236328;25.35999870300293;27.59000015258789;23.23000144958496;27.420000076293945;30.130001068115234;28.6200008392334;27.649999618530273;31.15999984741211;39.54999923706055;29.5;27.020000457763672;25.81999969482422;26.21000099182129;26.479999542236328 23.18000030517578;23.65000057220459;23.6200008392334;23.790000915527344;23.100000381469727;23.78499984741211;23.979999542236328;24.34999942779541;25.3149995803833;25.17000102996826;25.84999942779541;26.994999885559082;27.184999465942383;25.899999618530273;25.600000381469727;27.59000015258789;29.5;29.5;31.15999984741211;28.649999618530273 False 20.0 20.0 0.0 0.1929907798767089 0.6737661361694336 2.1 0.2350 0.207 10.2 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.89 1.92 3644.0 1.9600360007135509 32.51819163959976 31.39999961853028 2.1 2.1 1.9 1MD4 True 0.0279999999999999 False True 1MD4_GSH_F 1md4 2002-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 2.1 1md4__1__1.A_1.B__1.F 1md4 1 artifact 18 14 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F B 3 1md4__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.2741;15.146200000000002;5.24255 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 14 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H B 4 1.B_66_64;1.B_44_42;1.B_64_62;1.B_51_49;1.B_13_11;1.B_52_50;1.B_65_63;1.A_98_96 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_104_102;1.B_108_106 15.0 0.97 18.0 0.74 23.0 ['O31'] ['2.11'] ['0.50'] ['27'] Pass GSH -855500 219 5GZZ__I__GSH 0.914 0.13 7.0 1.0 20.0 1.0 B 301.0 I 4.0 . True 0.156;0.161;0.15;0.197;0.175;0.138;0.132;0.216;0.125;0.11;0.166;0.184;0.216;0.187;0.168;0.235;0.197;0.202;0.199;0.167;0.141;0.196;0.264;0.146;0.128;0.133;0.137;0.174;0.229;0.277;0.167;0.19;0.162;0.131;0.243;0.17;0.321;0.179;0.193;0.139 0.554;0.293;0.341;0.941;0.662;-0.425;0.05;0.521;-0.082;-0.756;-0.147;0.9;1.455;0.684;0.407;1.779;1.25;1.195;0.604;0.532;0.102;1.165;2.215;0.254;-0.112;-0.35;0.131;0.243;1.557;2.616;-0.041;0.987;0.56;-0.165;1.788;0.361;3.278;0.027;0.303;0.065 0.921;0.897;0.924;0.858;0.896;0.92;0.958;0.758;0.919;0.925;0.915;0.866;0.911;0.856;0.885;0.795;0.905;0.902;0.862;0.915;0.937;0.822;0.854;0.927;0.896;0.93;0.891;0.898;0.842;0.819;0.932;0.969;0.892;0.923;0.805;0.881;0.815;0.959;0.878;0.895 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 15;9;5;9;8;10;5;10;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;13;7;10;5;10;7;9;10;5;6;8;9;9;9;10;10;9 14;8;4;8;7;9;4;9;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;12;6;9;4;9;6;8;9;4;5;7;8;8;8;9;9;8 14;8;4;8;7;9;4;9;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;12;6;9;4;9;6;8;9;4;5;7;8;8;8;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_B:TRP.8-.;5GZZ_B:ILE.10-.;5GZZ_B:GLY.12-.;5GZZ_B:LEU.13-.;5GZZ_B:VAL.14-.;5GZZ_B:GLU.37-.;5GZZ_B:GLY.38-.;5GZZ_B:LYS.40-.;5GZZ_B:TRP.41-.;5GZZ_B:ARG.42-.;5GZZ_B:LYS.45-.;5GZZ_B:PHE.52-.;5GZZ_B:PRO.53-.;5GZZ_B:ASN.54-.;5GZZ_B:LEU.55-.;5GZZ_B:PRO.56-.;5GZZ_B:TYR.57-.;5GZZ_B:THR.66-.;5GZZ_B:GLN.67-.;5GZZ_B:SER.68-.;5GZZ_B:MET.69-.;5GZZ_B:ALA.70-.;5GZZ_B:ILE.71-.;5GZZ_B:TYR.104-.;5GZZ_B:SER.107-.;5GZZ_B:GLN.204-.;5GZZ_B:GLY.205-.;5GZZ_B:GLN.207-.;5GZZ_C:SER.93-.;5GZZ_C:MET.94-.;5GZZ_C:GLU.96-.;5GZZ_C:GLY.97-.;5GZZ_C:ALA.98-.;5GZZ_C:VAL.99-.;5GZZ_C:LEU.100-.;5GZZ_C:ASP.101-.;5GZZ_C:ILE.102-.;5GZZ_C:LYS.125-.;5GZZ_C:GLU.128-.;5GZZ_C:MET.129-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 20.0 20.0 0.0 False 7.17;7.07;7.03;7.09;7.0;7.18;7.02;7.07;7.18;7.08;6.98;7.0;7.04;6.9;7.03;7.06;6.85;6.75;6.77;6.72 7.170000076293945;7.070000171661377;7.03000020980835;7.090000152587891;7.0;7.179999828338623;7.019999980926514;7.070000171661377;7.179999828338623;7.079999923706055;6.980000019073486;7.0;7.039999961853027;6.900000095367432;7.03000020980835;7.059999942779541;6.850000381469727;6.75;6.769999980926514;6.71999979019165 18.540000915527344;18.43000030517578;18.635000228881836;18.71000099182129;18.21000099182129;18.20500087738037;18.265000343322754;17.6200008392334;16.725001335144043;17.649999618530273;16.170000076293945;16.040000915527344;16.4399995803833;15.90000057220459;14.069999694824219;16.02999973297119;16.000000953674316;14.339999675750732;14.25;13.460000038146973 False 20.0 20.0 0.0 0.8264825344085693 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False True 5GZZ_GSH_I 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__1__1.B_1.C__1.I 5gzz 1 artifact 15 11 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.I B 4 5gzz__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 79.0214;90.6799;106.4023 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 15 11 1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.C_101_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.P B 5 1.B_41_40;1.B_68_67;1.B_13_12;1.B_67_66;1.B_54_53;1.B_55_54;1.B_104_103;1.C_101_100 1.B_8_7;1.B_13_12;1.B_41_40;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_104_103;1.B_204_203;1.C_97_96;1.C_98_97;1.C_101_100 15.0 1.69 18.0 2.0 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '47', '116', '843'] ['61.86', '74.51', '77.76', '43.25'] ['22.17', '50.12', '40.64', '17.24'] ['16.45', '26.90', '4.05', '0.19'] ['0.00', '0.00', '4.31', '4.98'] ['141.73', '21.12', '161.16', '-129.62'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['3.61', '-2.08', '3.95'] ['1.41', '1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '34', '34', '303'] ['113.38', '124.09', '113.84', '111.28', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.43', '1.12', '3.47'] ['0.01', '0.00', '3.77', '5.87', '1.53', '0.22'] ['2.13', '-2.01', '-3.37', '-5.79', '-4.13', '2.18'] ['120.63', '119.54', '105.97', '103.02', '109.56', '120.33'] ['O11', 'O11', 'HG12', 'HG12', 'HB22', 'HB22', 'N1', 'HN12'] ['2.11', '1.96', '1.51', '2.20', '2.41', '2.44', '2.51', '1.84'] ['0.83', '0.65', '0.75', '0.54', '0.54', '0.52', '0.43', '0.43'] ['39', '284', '102', '613', '637', '680', '1205', '1255'] yes 0.0 8.0 Pass GSH -855501 220 5GZZ__J__GSH 0.921 0.144 7.09 1.0 20.0 1.0 C 301.0 J 4.0 . True 0.103;0.123;0.179;0.241;0.162;0.183;0.172;0.119;0.19;0.146;0.108;0.193;0.195;0.139;0.098;0.222;0.212;0.18;0.187;0.174;0.148;0.192;0.214;0.133;0.198;0.148;0.149;0.208;0.151;0.116;0.187;0.237;0.193;0.158;0.159;0.142;0.128;0.106;0.148;0.243;0.166;0.141;0.153;0.127;0.181;0.117 -0.526;-0.231;0.118;1.811;0.56;0.812;0.481;-0.4;0.834;0.254;-0.338;0.437;0.329;0.065;-0.499;1.738;1.704;0.647;0.134;0.729;0.039;0.981;1.582;0.066;0.779;0.39;-0.374;1.353;0.348;-0.412;0.757;1.813;1.172;0.422;0.026;0.119;-0.139;-0.436;0.05;1.788;0.645;0.156;0.323;-0.348;0.344;-0.192 0.925;0.953;0.864;0.836;0.913;0.838;0.892;0.938;0.872;0.927;0.924;0.86;0.919;0.906;0.889;0.799;0.873;0.898;0.869;0.953;0.912;0.917;0.867;0.943;0.84;0.896;0.883;0.839;0.924;0.929;0.872;0.88;0.891;0.887;0.913;0.923;0.939;0.959;0.896;0.805;0.821;0.928;0.903;0.941;0.914;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.03;17.55;19.96;30.74;17.71;15.29;16.71;19.43;20.27;15.3;17.48;13.4;7.19;29.19;19.39;21.13;24.98;30.62;19.99;18.64;20.16;21.33;24.59;23.31;20.79;24.67;34.71;16.57;17.09;17.39;20.38;13.34;23.12;18.82;21.51;26.77;19.46;12.19;15.42;21.03;19.05;19.7;17.61;22.38;24.01;21.27;19.14;19.74;18.28;20.09;17.2;18.25;21.93;22.56;17.29;16.14;24.26;21.89;18.41;30.21;24.79;31.72;20.89;18.09;17.94;17.29;14.67;14.14;23.18;14.79;20.19;9.76;20.35;8.33;12.03;13.72;13.43;13.1;20.89;16.43;19.74;23.67;20.67;18.93;25.06;9.45;10.22;15.34;7.94;17.64;16.46;13.99;17.88;20.1;18.86;19.87;15.73;23.45;39.07;22.44;17.42;14.36;16.29;16.08;17.72;27.66;15.93;17.71;21.48;21.39;22.98;31.32;26.85;32.22;28.93;27.36;25.46;24.11;18.02;21.39;20.9;23.14;33.03;28.22;24.75;26.28;24.92;26.24;33.98;29.27;30.35;23.29;28.39;27.68;32.7;26.96;29.44;25.23;24.47;24.79;23.99;21.9;20.34;17.48;12.51;20.51;15.62;12.02;18.19;16.8;16.89;17.84;16.7;15.13;12.27;12.75;19.57;21.72;18.08;17.42;17.38;19.16;21.34;26.06;6.79;25.15;17.07;14.83;12.57;13.2;14.8;7.46;12.78;17.34;21.61;22.6;15.72;19.3;22.13;23.6;16.78;21.68;19.6;23.55;26.57;23.15;15.03;17.66;12.14;14.43;13.62;15.19;25.83;12.39;20.84;24.61;28.15;12.15;17.02;20.22;22.2;12.93;12.97;16.24;12.8;14.48;12.65;17.27;17.27;19.8;14.99;14.46;14.9;17.03;18.42;15.3;13.28;10.97;9.91;15.17;16.73;14.73;16.75;17.01;16.51;20.0;18.51;17.75;20.01;14.08;16.41;17.89;14.52;14.4;15.34;19.82;13.36;16.35;22.24;13.91;12.24;13.08;14.05;17.6;13.32;17.63;22.1;18.51;17.89;24.95;20.14;17.8;8.26;15.54;18.65;16.88;17.69;16.39;11.72;11.31;15.04;13.06;13.4;10.12;11.48;14.88;14.78;13.06;16.03;10.23;15.87;13.06;14.02;9.27;13.33;17.14;19.02;18.11;11.12;15.41;17.06;17.0;16.49;19.66;16.43;12.83;17.83;18.5;20.2;18.6;21.63;21.04;18.77;25.33;32.75;22.87;16.79;20.13;28.94;21.26;27.4;48.65;33.92;18.89;17.29;14.8;21.1;13.09;13.47;15.03;13.01;15.28;14.27;16.13;8.48;9.65;21.34;19.74;21.82;25.28;16.4;12.01;14.82;6.9;15.68;17.89;16.08;13.18;18.63;24.93;21.32;20.45;19.35;20.92;23.21;15.75;21.01;17.46;16.63;17.04;15.59;16.4;15.22;12.3;20.61;15.06;22.24;21.59;13.49;14.18;15.46;14.17;13.33;15.21;13.73;16.78;18.0;11.38;15.7;11.45;12.44;15.53;15.71;5.65;17.45;14.38;16.87;26.95;12.42;22.26;20.94;41.09;32.54;11.23;18.03;14.65;12.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;5;6;8;9;9;9;13;5;12;10;9;5;13;15;9;10;5;9;8;13;5;9;15;10;12;8;9;9;8;13;8;10;7;9;6;9;9;13;13;9;9;10;5 6;8;9;4;5;7;8;8;8;12;4;11;9;8;4;12;14;8;9;4;8;7;12;4;8;14;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;8;8;9;4 6;8;9;4;5;7;8;8;8;12;4;11;9;8;4;12;14;8;9;4;8;7;12;4;8;14;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;8;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_B:SER.93-.;5GZZ_B:MET.94-.;5GZZ_B:GLU.96-.;5GZZ_B:GLY.97-.;5GZZ_B:ALA.98-.;5GZZ_B:VAL.99-.;5GZZ_B:LEU.100-.;5GZZ_B:ASP.101-.;5GZZ_B:ILE.102-.;5GZZ_B:TYR.104-.;5GZZ_B:GLY.105-.;5GZZ_B:ARG.108-.;5GZZ_B:GLU.128-.;5GZZ_B:MET.129-.;5GZZ_C:GLY.6-.;5GZZ_C:TYR.7-.;5GZZ_C:TRP.8-.;5GZZ_C:ILE.10-.;5GZZ_C:LYS.11-.;5GZZ_C:GLY.12-.;5GZZ_C:LEU.13-.;5GZZ_C:VAL.14-.;5GZZ_C:TYR.33-.;5GZZ_C:GLY.38-.;5GZZ_C:ASP.39-.;5GZZ_C:TRP.41-.;5GZZ_C:LYS.45-.;5GZZ_C:PHE.52-.;5GZZ_C:PRO.53-.;5GZZ_C:ASN.54-.;5GZZ_C:LEU.55-.;5GZZ_C:PRO.56-.;5GZZ_C:TYR.57-.;5GZZ_C:THR.66-.;5GZZ_C:GLN.67-.;5GZZ_C:SER.68-.;5GZZ_C:MET.69-.;5GZZ_C:ALA.70-.;5GZZ_C:ILE.71-.;5GZZ_C:LEU.100-.;5GZZ_C:TYR.104-.;5GZZ_C:TYR.111-.;5GZZ_C:MET.154-.;5GZZ_C:LEU.203-.;5GZZ_C:GLN.204-.;5GZZ_C:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False J . 4.0 20.0 20.0 0.0 False 7.31;7.28;7.23;7.15;7.36;7.33;7.17;7.11;7.08;7.05;6.9;6.96;7.03;6.91;6.76;6.95;6.84;7.16;7.07;7.2 7.310000419616699;7.279999732971191;7.230000019073486;7.150000095367432;7.360000133514404;7.330000400543213;7.170000076293945;7.110000133514404;7.079999923706055;7.050000190734863;6.900000095367432;6.960000038146973;7.03000020980835;6.910000324249268;6.759999752044678;6.950000286102295;6.840000152587891;7.159999847412109;7.070000171661377;7.199999809265137 18.5;17.889999389648438;18.18000030517578;18.280000686645508;17.389999389648438;17.389999389648438;17.600000381469727;17.175000190734863;16.850000381469727;16.9399995803833;16.399999618530273;16.40999984741211;16.65499973297119;17.510000228881836;17.630001068115234;16.59500026702881;16.40999984741211;17.270000457763672;17.630000114440918;16.40999984741211 False 20.0 20.0 0.0 0.9011783599853516 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False True 5GZZ_GSH_J 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__1__1.B_1.C__1.J 5gzz 1 artifact 22 5 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.J C 4 5gzz__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 56.974149999999995;92.8555;111.19255000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 22 5 1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B;1.C B;C 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.Q;1.P C;B 5;5 1.C_54_53;1.C_55_54;1.C_68_67;1.B_101_100 1.B_97_96;1.B_98_97;1.B_100_99;1.B_101_100;1.B_108_107;1.B_128_127;1.C_8_7;1.C_10_9;1.C_13_12;1.C_14_13;1.C_33_32;1.C_38_37;1.C_52_51;1.C_53_52;1.C_54_53;1.C_55_54;1.C_56_55;1.C_66_65;1.C_67_66;1.C_68_67;1.C_69_68;1.C_104_103 15.0 1.66 18.0 1.82 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '117', '116', '285', '285'] ['64.55', '22.08', '74.64', '60.82', '60.65'] ['50.12', '12.72', '34.49', '21.57', '21.01'] ['16.94', '4.34', '11.01', '12.89', '13.20'] ['0.00', '3.42', '0.00', '0.00', '0.00'] ['-31.09', '-84.85', '154.20', '62.57', '-117.94'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.85', '3.89'] ['1.42', '1.42'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '34', '366', '1637', '34', '303'] ['113.38', '113.84', '111.28', '116.54', '122.99', '114.19', '112.74'] ['3.41', '2.33', '1.43', '2.02', '2.15', '1.12', '3.47'] ['0.05', '0.69', '4.18', '1.07', '0.15', '0.38', '0.11'] ['2.04', '-2.06', '-4.61', '2.87', '-2.89', '-3.10', '2.03'] ['120.33', '109.05', '104.71', '122.33', '116.78', '110.71', '119.81'] ['HB22', 'HN3'] ['2.14', '1.64'] ['0.62', '0.46'] ['373', '1025'] Pass GSH -855502 221 5GZZ__K__GSH 0.927 0.132 7.0 1.0 20.0 1.0 D 301.0 K 4.0 . True 0.14;0.126;0.145;0.156;0.156;0.131;0.195;0.267;0.225;0.154;0.152;0.215;0.216;0.183;0.339;0.218;0.152;0.182;0.104;0.137;0.168;0.201;0.251;0.245;0.165;0.13;0.176;0.172;0.096;0.316;0.203;0.13;0.164;0.176;0.202;0.216;0.229;0.225;0.125;0.139;0.131;0.139 0.179;-0.137;0.329;0.2;0.438;-0.274;1.038;2.231;1.971;-0.124;-0.334;1.485;1.455;0.622;3.556;1.489;0.371;0.844;-0.769;0.036;0.601;1.254;1.972;1.825;0.034;-0.059;0.681;0.135;-0.723;2.295;1.197;-0.393;0.527;0.078;1.181;1.521;1.677;1.457;-0.31;-0.118;-0.614;0.065 0.948;0.924;0.917;0.894;0.904;0.93;0.899;0.891;0.85;0.838;0.936;0.869;0.777;0.858;0.621;0.858;0.921;0.887;0.94;0.927;0.876;0.895;0.864;0.868;0.91;0.914;0.882;0.874;0.927;0.831;0.865;0.913;0.895;0.917;0.875;0.874;0.879;0.878;0.943;0.915;0.9;0.93 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.81;14.04;16.95;20.45;18.38;18.43;14.15;13.23;12.37;15.93;16.41;13.57;12.48;19.03;13.86;18.15;15.17;16.82;16.54;21.41;16.94;14.34;14.03;15.11;17.0;18.48;16.76;18.61;13.65;12.82;24.96;21.96;19.39;16.45;22.6;19.81;20.51;13.13;21.78;18.44;19.06;18.52;20.34;19.88;18.29;25.03;20.79;19.37;16.39;13.69;18.98;22.94;24.49;23.48;21.17;19.47;18.0;15.13;17.43;18.97;20.82;17.75;17.71;15.74;17.0;18.39;19.32;18.37;18.17;15.23;15.12;19.76;16.54;17.31;17.94;13.06;17.65;17.92;22.31;16.13;14.06;10.04;12.25;10.58;8.58;5.97;21.31;22.04;18.86;16.3;15.01;17.42;12.33;14.93;13.84;17.22;15.99;16.89;17.35;17.21;20.29;15.53;20.35;14.37;15.13;19.16;26.37;21.34;20.35;15.52;16.04;15.35;20.72;14.96;24.57;34.82;32.15;26.89;29.72;26.79;23.87;35.79;30.74;31.11;39.73;27.56;27.25;28.95;28.48;26.48;19.56;17.57;16.89;13.62;14.61;16.56;12.72;16.01;13.4;12.75;17.7;16.05;12.55;18.19;16.18;14.92;18.41;12.85;15.01;11.98;11.92;12.05;22.35;26.08;17.23;14.04;15.75;15.02;14.71;17.06;21.9;23.74;27.31;18.99;19.27;17.43;19.99;20.43;10.47;11.97;21.4;20.3;20.47;23.6;23.81;14.76;31.97;11.59;23.98;20.4;22.19;23.81;20.69;21.59;23.23;21.18;26.2;20.76;18.38;15.01;11.56;17.78;13.74;19.13;26.68;18.13;19.48;9.04;21.83;28.65;24.27;20.65;25.87;23.24;13.68;20.84;21.05;17.61;25.46;15.64;23.13;21.03;19.4;14.25;15.55;17.01;16.89;19.87;14.44;14.65;15.17;14.47;17.99;17.28;20.04;21.92;19.74;27.59;22.43;14.83;16.75;29.34;10.86;12.82;10.23;9.01;13.61;26.49;9.91;17.38;14.04;18.32;17.31;12.01;19.46;18.72;15.84;14.92;12.04;15.78;14.77;21.47;24.2;18.28;15.29;16.53;17.55;21.54;24.27;15.55;19.4;15.19;15.67;18.64;22.18;22.77;23.23;26.13;16.23;16.44;17.99;13.25;10.79;18.56;14.8;17.17;15.02;18.6;22.17;19.93;12.65;12.62;14.88;15.45;20.5;15.82;12.48;11.69;10.36;7.23;19.99;20.33;18.02;20.43;17.13;14.63;12.79;13.05;10.81;13.91;16.87;14.18;14.75;14.87;7.69;13.05;13.66;15.11;16.64;21.96;17.61;17.19;8.84;9.29;8.43;11.56;12.0;20.26;14.66;14.06;11.94;11.39;14.69;13.33;16.76;19.45;10.8;13.41;16.12;13.27;21.27;17.24;15.11;15.37;11.66;21.4;12.03;9.98;6.88;15.05;18.25;18.41;22.95;14.86;19.92;13.45;10.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;9;5;9;8;5;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;9;12;13;7;12;13;10;5;10;9;10;5;6;8;9;9;9;10;9 4;12;14;8;4;8;7;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;12;6;11;12;9;4;9;8;9;4;5;7;8;8;8;9;8 4;12;14;8;4;8;7;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;12;6;11;12;9;4;9;8;9;4;5;7;8;8;8;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_D:GLY.6-.;5GZZ_D:TYR.7-.;5GZZ_D:TRP.8-.;5GZZ_D:ILE.10-.;5GZZ_D:GLY.12-.;5GZZ_D:LEU.13-.;5GZZ_D:VAL.14-.;5GZZ_D:GLY.38-.;5GZZ_D:TRP.41-.;5GZZ_D:ARG.42-.;5GZZ_D:LYS.45-.;5GZZ_D:PHE.52-.;5GZZ_D:PRO.53-.;5GZZ_D:ASN.54-.;5GZZ_D:LEU.55-.;5GZZ_D:PRO.56-.;5GZZ_D:TYR.57-.;5GZZ_D:THR.66-.;5GZZ_D:GLN.67-.;5GZZ_D:SER.68-.;5GZZ_D:MET.69-.;5GZZ_D:ALA.70-.;5GZZ_D:ILE.71-.;5GZZ_D:LEU.100-.;5GZZ_D:ARG.103-.;5GZZ_D:TYR.104-.;5GZZ_D:SER.107-.;5GZZ_D:ARG.108-.;5GZZ_D:TYR.111-.;5GZZ_D:GLN.204-.;5GZZ_D:GLY.205-.;5GZZ_D:GLN.207-.;5GZZ_E:MET.94-.;5GZZ_E:GLU.96-.;5GZZ_E:GLY.97-.;5GZZ_E:ALA.98-.;5GZZ_E:VAL.99-.;5GZZ_E:LEU.100-.;5GZZ_E:ASP.101-.;5GZZ_E:ILE.102-.;5GZZ_E:LYS.125-.;5GZZ_E:MET.129-. 0.0 0.0 0.0 0.0 0.0 False False K . 4.0 20.0 20.0 0.0 False 7.17;7.07;7.03;7.0;7.09;7.18;7.02;7.07;7.18;7.08;6.98;7.0;7.04;6.9;7.03;7.06;6.85;6.75;6.77;6.72 7.170000076293945;7.070000171661377;7.03000020980835;7.0;7.090000152587891;7.179999828338623;7.019999980926514;7.070000171661377;7.179999828338623;7.079999923706055;6.980000019073486;7.0;7.039999961853027;6.900000095367432;7.03000020980835;7.059999942779541;6.850000381469727;6.75;6.769999980926514;6.71999979019165 15.110000610351562;15.170000076293945;17.09500026702881;17.03499984741211;17.43000030517578;15.460000038146973;16.489999771118164;15.520000457763672;15.240000247955322;16.4399995803833;14.690000057220459;15.520000457763672;16.489999771118164;15.485000133514404;16.489999771118164;15.520000457763672;17.420000076293945;16.770000457763672;16.540000915527344;17.0 False 20.0 20.0 0.0 0.855111837387085 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False True 5GZZ_GSH_K 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__2__1.D__1.K 5gzz 2 artifact 18 8 1.D D 2 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.K D 4 5gzz__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 75.11625;6.501900000000001;56.271249999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 8 1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_104_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 2 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.R D 5 1.D_45_44;1.D_68_67;1.D_67_66;1.D_55_54;1.D_54_53;1.D_104_103 1.D_8_7;1.D_13_12;1.D_41_40;1.D_45_44;1.D_53_52;1.D_54_53;1.D_55_54;1.D_56_55;1.D_66_65;1.D_67_66;1.D_68_67;1.D_69_68;1.D_104_103;1.D_111_110;1.E_97_96;1.E_98_97;1.E_100_99;1.E_101_100 15.0 1.66 18.0 1.91 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O32,C3,CA3,N3'] ['42', '47', '367', '3406', '3314', '285'] ['68.60', '60.76', '64.95', '99.75', '99.11', '45.23'] ['31.99', '50.12', '37.70', '52.96', '52.68', '39.45'] ['3.58', '13.15', '1.48', '0.04', '0.15', '0.23'] ['2.38', '0.00', '4.63', '3.32', '4.01', '4.21'] ['154.60', '34.88', '157.07', '-10.29', '169.01', '143.16'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.63', '3.85'] ['1.41', '1.42'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '372', '34', '303'] ['113.38', '113.84', '113.04', '114.19', '112.74'] ['3.41', '2.33', '2.23', '1.12', '3.47'] ['0.05', '1.46', '0.19', '3.55', '0.15'] ['2.01', '-2.39', '-2.26', '-5.92', '2.29'] ['120.23', '108.28', '108.00', '107.54', '120.70'] ['N1', 'O12'] ['2.24', '2.20'] ['0.71', '0.42'] ['171', '1307'] Pass GSH -855503 222 5GZZ__L__GSH 0.963 0.089 7.09 1.0 20.0 1.0 E 301.0 L 4.0 . True 0.125;0.112;0.133;0.176;0.245;0.156;0.163;0.13;0.131;0.24;0.159;0.104;0.127;0.217;0.152;0.16;0.14;0.26;0.23;0.23;0.171;0.237;0.282;0.192;0.155;0.128;0.169;0.212;0.228;0.22;0.153;0.149;0.211;0.238;0.225;0.239;0.193;0.16;0.099;0.14 -0.194;-0.273;0.044;0.68;1.825;0.152;0.33;-0.059;-0.614;0.925;0.434;-0.582;-0.031;1.641;0.472;0.274;0.179;2.101;1.695;1.052;0.742;1.746;2.749;1.046;0.19;-0.33;0.654;1.543;1.652;0.908;0.301;0.25;1.432;1.729;1.457;2.07;0.437;0.26;-0.841;0.179 0.937;0.943;0.918;0.856;0.868;0.897;0.885;0.914;0.926;0.885;0.904;0.925;0.967;0.857;0.916;0.917;0.926;0.844;0.877;0.829;0.864;0.852;0.852;0.854;0.887;0.916;0.886;0.857;0.853;0.857;0.847;0.936;0.826;0.818;0.878;0.806;0.863;0.895;0.925;0.872 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.94;20.14;23.63;24.23;20.21;15.18;41.62;14.14;20.34;19.45;20.85;20.4;20.66;19.67;24.02;22.63;21.96;21.05;13.31;16.21;21.58;17.84;22.69;9.72;17.78;13.74;19.13;26.68;18.13;19.48;9.04;21.83;19.6;16.33;21.47;27.43;21.82;19.3;21.65;15.37;14.06;14.4;24.28;28.12;22.11;18.17;21.82;13.22;23.13;21.03;19.4;14.25;15.55;17.01;16.89;19.87;14.44;14.65;15.17;14.47;21.17;15.74;23.3;26.91;16.6;14.03;10.88;12.16;8.95;25.02;18.17;23.04;23.61;19.35;14.77;23.2;37.31;8.16;27.81;25.43;17.44;15.48;21.8;23.44;49.84;13.85;13.54;13.9;16.9;15.99;21.33;24.4;28.13;19.34;18.15;20.35;17.05;13.6;18.19;19.16;21.47;31.75;21.09;20.8;18.48;18.45;16.88;23.93;22.27;26.35;18.0;17.23;19.31;16.93;21.16;19.26;14.0;17.83;15.87;17.57;18.22;21.8;19.01;15.94;15.4;17.08;17.59;26.49;14.71;15.61;15.8;16.69;22.97;22.28;20.66;21.36;18.26;21.67;25.39;22.12;26.87;27.18;32.87;27.06;21.83;22.76;18.73;19.51;22.29;17.53;11.52;21.45;25.96;28.96;38.55;26.52;23.96;30.62;29.52;27.58;22.33;29.63;21.91;23.61;29.9;21.45;21.54;14.42;19.03;17.49;17.82;22.97;19.87;22.23;24.32;21.06;12.21;17.97;26.0;26.12;8.4;12.07;11.85;21.65;11.34;22.56;17.01;21.69;11.25;17.73;19.3;15.25;12.54;18.78;19.81;15.23;21.77;18.8;17.12;22.78;25.17;19.86;18.1;16.99;23.08;21.97;20.18;16.68;20.5;10.07;17.06;17.6;18.5;17.09;14.59;18.07;15.18;15.64;15.33;15.5;19.48;12.35;12.99;18.51;13.08;18.03;17.9;19.8;19.66;20.22;19.38;22.5;29.17;19.02;17.62;15.72;19.71;22.89;15.18;16.25;18.15;22.6;27.44;22.11;25.92;17.73;18.68;17.37;19.18;19.6;20.31;18.09;20.67;14.92;11.12;11.04;18.56;11.52;9.98;14.01;12.07;17.26;15.83;14.14;16.43;21.29;13.83;16.63;18.87;13.22;14.16;12.23;13.66;15.11;16.64;21.96;17.61;17.19;8.84;9.29;56.32;49.61;50.26;56.0;48.76;44.79;45.39;56.24;46.15;63.75;58.13;61.06;12.58;15.37;17.72;13.57;18.01;10.09;7.73;14.05;21.47;14.91;23.26;10.04;13.12;14.75;21.17;14.08;18.2;10.32;13.6;15.37;14.48;15.14;10.89;16.38;11.48;15.06;16.48;13.67;20.14;12.46;14.45;11.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;8;9;9;9;13;10;10;9;9;5;13;15;9;5;9;8;10;13;5;12;8;9;9;8;13;8;10;7;9;6;9;9;13;12;9;10;5 8;4;5;7;8;8;8;12;9;9;8;8;4;12;14;8;4;8;7;9;12;4;11;7;8;8;7;12;7;9;6;8;5;8;8;12;11;8;9;4 8;4;5;7;8;8;8;12;9;9;8;8;4;12;14;8;4;8;7;9;12;4;11;7;8;8;7;12;7;9;6;8;5;8;8;12;11;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_D:MET.94-.;5GZZ_D:GLY.97-.;5GZZ_D:ALA.98-.;5GZZ_D:VAL.99-.;5GZZ_D:LEU.100-.;5GZZ_D:ASP.101-.;5GZZ_D:ILE.102-.;5GZZ_D:TYR.104-.;5GZZ_D:LYS.125-.;5GZZ_D:GLU.128-.;5GZZ_D:MET.129-.;5GZZ_D:MET.132-.;5GZZ_E:GLY.6-.;5GZZ_E:TYR.7-.;5GZZ_E:TRP.8-.;5GZZ_E:ILE.10-.;5GZZ_E:GLY.12-.;5GZZ_E:LEU.13-.;5GZZ_E:VAL.14-.;5GZZ_E:GLN.15-.;5GZZ_E:TYR.33-.;5GZZ_E:GLY.38-.;5GZZ_E:PHE.52-.;5GZZ_E:PRO.53-.;5GZZ_E:ASN.54-.;5GZZ_E:LEU.55-.;5GZZ_E:PRO.56-.;5GZZ_E:TYR.57-.;5GZZ_E:THR.66-.;5GZZ_E:GLN.67-.;5GZZ_E:SER.68-.;5GZZ_E:MET.69-.;5GZZ_E:ALA.70-.;5GZZ_E:ILE.71-.;5GZZ_E:LEU.100-.;5GZZ_E:TYR.104-.;5GZZ_E:ARG.108-.;5GZZ_E:LEU.203-.;5GZZ_E:GLN.204-.;5GZZ_E:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False L . 4.0 20.0 20.0 0.0 False 7.31;7.28;7.23;7.15;7.36;7.33;7.17;7.11;7.08;7.05;6.9;6.96;7.03;6.91;6.76;6.95;6.84;7.16;7.07;7.2 7.310000419616699;7.279999732971191;7.230000019073486;7.150000095367432;7.360000133514404;7.330000400543213;7.170000076293945;7.110000133514404;7.079999923706055;7.050000190734863;6.900000095367432;6.960000038146973;7.03000020980835;6.910000324249268;6.759999752044678;6.950000286102295;6.840000152587891;7.159999847412109;7.070000171661377;7.199999809265137 19.600000381469727;19.105000495910645;18.559999465942383;18.850000381469727;18.59000015258789;19.105000495910645;18.5;17.600000381469727;16.65999984741211;17.105000495910645;16.989999771118164;17.074999809265137;17.09000015258789;17.17500114440918;17.024999618530273;16.77999973297119;17.085000038146973;17.050000190734863;16.68000030517578;15.739999771118164 False 20.0 20.0 0.0 0.820920467376709 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False True 5GZZ_GSH_L 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__2__1.D_1.E__1.L 5gzz 2 artifact 19 8 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.L E 4 5gzz__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 52.5538;9.151850000000001;60.67229999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.D_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.E_13_type:hydrophobic_contacts 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.D;1.E D;E 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.S E 5 1.E_54_53;1.E_13_12;1.E_67_66;1.E_55_54;1.E_68_67;1.D_101_100 1.D_97_96;1.D_98_97;1.D_101_100;1.D_128_127;1.E_7_6;1.E_8_7;1.E_10_9;1.E_13_12;1.E_33_32;1.E_54_53;1.E_55_54;1.E_56_55;1.E_66_65;1.E_67_66;1.E_68_67;1.E_69_68;1.E_104_103;1.E_204_203;1.E_205_204 15.0 1.7 18.0 1.5 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '117', '116', '285', '285'] ['70.09', '54.88', '60.37', '63.13', '63.11'] ['50.12', '6.32', '8.01', '19.07', '18.35'] ['22.48', '38.92', '42.86', '16.65', '17.20'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-25.55', '-119.43', '122.36', '66.32', '-113.94'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.00', '4.04'] ['1.42', '1.42'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '34', '366', '34', '303'] ['113.38', '111.28', '116.54', '114.19', '112.74'] ['3.41', '1.43', '2.02', '1.12', '3.47'] ['0.01', '1.60', '0.06', '0.35', '0.14'] ['2.03', '-2.80', '2.37', '-3.07', '2.11'] ['120.29', '107.29', '121.32', '110.74', '120.06'] ['O12', 'O2'] ['2.14', '2.17'] ['0.47', '0.45'] ['929', '1070'] Pass GSH -855504 223 5GZZ__M__GSH 0.89 0.157 7.0 1.0 20.0 1.0 F 301.0 M 4.0 . True 0.139;0.25;0.291;0.191;0.243;0.243;0.274;0.319;0.322;0.244;0.241;0.15;0.247;0.178;0.134;0.23;0.206;0.191;0.146;0.145;0.131;0.134;0.153;0.15;0.149;0.158;0.116;0.138;0.2;0.183;0.139;0.237;0.162;0.175;0.132;0.162;0.119;0.208;0.175;0.147 0.163;2.285;3.326;0.853;1.788;1.94;2.754;3.071;3.963;1.17;0.854;0.258;1.983;0.545;-0.219;1.693;1.426;1.002;-0.162;0.169;-0.083;0.062;0.144;0.076;0.312;-0.066;-0.595;0.147;1.192;0.171;0.163;1.895;0.417;0.536;-0.206;0.312;-0.273;0.414;0.065;0.213 0.91;0.738;0.684;0.874;0.873;0.809;0.716;0.733;0.729;0.788;0.777;0.891;0.733;0.86;0.944;0.871;0.855;0.877;0.88;0.886;0.947;0.937;0.909;0.935;0.901;0.934;0.898;0.951;0.88;0.939;0.926;0.911;0.93;0.853;0.936;0.887;0.925;0.814;0.857;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.28;18.85;14.63;15.16;14.3;14.32;19.21;15.25;17.1;14.6;18.91;16.15;20.54;17.7;19.25;16.51;16.38;19.4;17.29;24.88;19.07;17.68;15.27;15.01;18.77;17.08;18.0;18.25;19.09;17.85;19.01;22.63;24.75;27.38;27.26;27.25;17.35;16.68;31.23;26.24;29.81;26.44;24.11;23.19;35.56;14.62;29.93;21.97;23.15;19.5;23.97;27.16;17.34;19.73;22.33;28.49;19.24;22.9;28.3;23.55;28.48;21.9;23.67;25.71;37.0;26.85;23.66;28.55;30.29;28.14;24.32;26.22;24.29;22.55;23.86;19.58;21.32;27.22;27.36;24.87;16.98;28.92;24.96;24.16;26.66;22.43;23.13;24.53;23.14;29.05;24.33;25.5;16.23;23.94;33.85;27.35;24.96;27.2;25.21;19.79;20.23;15.74;14.86;16.3;14.35;16.8;18.06;15.13;17.07;17.57;13.61;18.7;19.0;21.9;14.99;17.65;20.09;16.01;15.46;12.85;13.16;25.31;18.57;16.52;17.65;21.05;17.1;17.88;17.36;19.0;17.98;19.16;18.3;22.29;20.29;16.52;15.2;21.92;19.83;22.25;19.7;18.86;14.58;17.39;18.29;19.09;20.89;23.48;18.18;18.8;15.12;19.1;9.44;14.77;14.02;12.72;19.2;19.22;15.05;14.3;18.95;22.52;18.2;16.04;17.71;15.86;16.95;17.27;16.79;25.64;23.45;19.25;19.17;18.62;15.07;19.3;13.32;22.21;9.1;8.85;7.85;11.92;11.0;12.15;4.98;9.09;13.91;9.02;10.12;13.24;9.04;10.74;15.57;14.73;16.38;15.64;20.68;14.25;16.46;18.56;14.65;18.94;16.59;13.39;14.59;12.6;7.15;17.73;17.04;15.59;18.35;9.89;14.49;16.03;10.96;11.9;7.15;10.73;8.03;16.2;13.95;16.58;18.29;15.11;16.7;8.77;7.23;8.99;14.95;10.02;17.89;16.96;14.59;15.6;15.75;14.41;15.03;22.01;11.99;11.42;11.98;13.67;23.24;14.26;15.92;20.89;19.43;14.49;20.78;14.92;12.98;19.55;21.85;16.57;15.28;17.94;13.66;19.0;17.4;22.89;17.94;21.99;25.34;23.74;21.65;17.03;23.05;23.25;16.47;22.43;14.36;11.81;15.47;12.84;10.96;15.73;13.89;18.54;17.17;18.97;17.34;15.67;10.38;14.79;13.22;19.83;22.72;24.98;21.0;19.15;17.73;21.96;18.82;24.85;17.83;17.12;18.21;23.98;12.36;16.01;15.34;14.3;12.33;10.52;9.05;13.4;14.25;14.0;10.75;12.42;11.56;11.62;18.59;19.5;22.0;20.82;17.69;12.55;17.71;15.52;24.59;14.43;13.35;17.27;20.64;16.95;23.96;24.46;27.11;35.01;15.79;16.64;15.34;20.85;14.55;16.5;15.93;10.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;9;9;8;13;5;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;9;13;12;10;5;9;10;5;6;8;9;9;9;13;10;10;9 4;12;14;8;8;7;12;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;11;9;4;8;9;4;5;7;8;8;8;12;9;9;8 4;12;14;8;8;7;12;4;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;11;9;4;8;9;4;5;7;8;8;8;12;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_F:GLY.6-.;5GZZ_F:TYR.7-.;5GZZ_F:TRP.8-.;5GZZ_F:ILE.10-.;5GZZ_F:LEU.13-.;5GZZ_F:VAL.14-.;5GZZ_F:TYR.33-.;5GZZ_F:GLY.38-.;5GZZ_F:TRP.41-.;5GZZ_F:ARG.42-.;5GZZ_F:LYS.45-.;5GZZ_F:PHE.52-.;5GZZ_F:PRO.53-.;5GZZ_F:ASN.54-.;5GZZ_F:LEU.55-.;5GZZ_F:PRO.56-.;5GZZ_F:TYR.57-.;5GZZ_F:THR.66-.;5GZZ_F:GLN.67-.;5GZZ_F:SER.68-.;5GZZ_F:MET.69-.;5GZZ_F:ALA.70-.;5GZZ_F:ILE.71-.;5GZZ_F:LEU.100-.;5GZZ_F:TYR.104-.;5GZZ_F:ARG.108-.;5GZZ_F:GLN.204-.;5GZZ_F:GLY.205-.;5GZZ_G:MET.94-.;5GZZ_G:GLU.96-.;5GZZ_G:GLY.97-.;5GZZ_G:ALA.98-.;5GZZ_G:VAL.99-.;5GZZ_G:LEU.100-.;5GZZ_G:ASP.101-.;5GZZ_G:ILE.102-.;5GZZ_G:TYR.104-.;5GZZ_G:LYS.125-.;5GZZ_G:GLU.128-.;5GZZ_G:MET.132-. 0.0 0.0 0.0 0.0 0.0 False False M . 4.0 20.0 20.0 0.0 False 7.17;7.07;7.03;7.09;7.0;7.18;7.02;7.07;7.18;7.08;6.98;7.0;7.04;6.9;7.03;7.06;6.85;6.75;6.77;6.72 7.170000076293945;7.070000171661377;7.03000020980835;7.090000152587891;7.0;7.179999828338623;7.019999980926514;7.070000171661377;7.179999828338623;7.079999923706055;6.980000019073486;7.0;7.039999961853027;6.900000095367432;7.03000020980835;7.059999942779541;6.850000381469727;6.75;6.769999980926514;6.71999979019165 15.765000343322754;16.469999313354492;16.869999885559082;17.270000457763672;15.65500020980835;16.869999885559082;17.35999870300293;17.3149995803833;17.079999923706055;17.649999618530273;17.229999542236328;17.68000030517578;17.764999389648438;17.079999923706055;15.394999980926514;17.795000076293945;17.695000648498535;17.929999351501465;17.71000099182129;19.06999969482422 False 20.0 20.0 0.0 0.82281494140625 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False False 5GZZ_GSH_M 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__3__1.F_1.G__1.M 5gzz 3 artifact 20 10 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.M F 4 5gzz__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 41.29805;70.4262;46.1879 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 10 1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.F_104_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.F_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_66_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.F_66_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.G_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.G_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.T F 5 1.F_68_67;1.F_66_65;1.F_67_66;1.F_55_54;1.F_104_103;1.G_104_103;1.G_101_100 1.F_8_7;1.F_13_12;1.F_41_40;1.F_53_52;1.F_54_53;1.F_55_54;1.F_56_55;1.F_66_65;1.F_67_66;1.F_68_67;1.F_69_68;1.F_71_70;1.F_104_103;1.F_108_107;1.G_97_96;1.G_98_97;1.G_100_99;1.G_101_100;1.G_104_103;1.G_125_124 15.0 1.71 18.0 1.88 23.0 ['O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['677', '367', '117', '116'] ['118.73', '64.63', '78.23', '50.84'] ['49.30', '36.75', '9.94', '14.65'] ['0.45', '0.43', '26.10', '30.95'] ['4.58', '4.63', '0.00', '0.00'] ['-25.47', '156.02', '-144.03', '101.10'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['3.56', '-2.04', '4.12'] ['1.41', '1.41', '1.42'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['29', '372', '471', '34', '366', '303'] ['113.84', '113.04', '115.83', '111.28', '116.54', '112.74'] ['2.33', '2.23', '1.73', '1.43', '2.02', '3.47'] ['4.47', '0.00', '0.04', '5.04', '0.97', '0.01'] ['-3.68', '-2.03', '2.26', '-5.21', '2.82', '2.07'] ['105.27', '108.51', '119.75', '103.85', '122.23', '119.93'] ['O11', 'O11', 'O12', 'OE1', 'HG12'] ['1.86', '2.16', '2.04', '2.16', '2.19'] ['0.93', '0.46', '0.76', '0.61', '0.41'] ['6', '1028', '94', '402', '1374'] Fail GSH -855505 224 5GZZ__N__GSH 0.939 0.115 7.09 1.0 20.0 1.0 G 301.0 N 4.0 . True 0.181;0.146;0.147;0.105;0.128;0.15;0.16;0.22;0.149;0.14;0.186;0.252;0.116;0.359;0.172;0.261;0.159;0.201;0.211;0.287;0.196;0.206;0.245;0.13;0.143;0.19;0.225;0.138;0.211;0.138;0.16;0.137;0.14;0.204;0.175;0.198;0.118;0.194;0.163;0.153;0.099;0.146 0.841;-0.319;0.292;-0.454;-0.222;0.076;0.212;1.394;0.312;-0.494;0.21;2.153;-0.208;4.414;0.883;2.159;0.486;1.015;1.338;2.554;1.376;0.624;0.908;-0.01;0.005;0.812;1.608;0.098;1.353;-0.277;0.417;0.028;0.169;1.095;0.536;1.045;-0.641;1.081;0.315;-0.061;-0.483;0.349 0.843;0.896;0.934;0.947;0.934;0.935;0.952;0.785;0.901;0.913;0.928;0.866;0.946;0.805;0.928;0.866;0.866;0.835;0.838;0.879;0.91;0.842;0.884;0.907;0.92;0.857;0.893;0.927;0.892;0.93;0.902;0.929;0.892;0.832;0.853;0.953;0.923;0.851;0.882;0.903;0.912;0.906 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.86;15.37;12.32;13.44;12.77;24.23;35.54;6.02;12.19;15.08;11.92;13.0;13.5;15.51;16.89;12.01;22.58;11.37;10.21;15.46;11.43;12.0;13.8;16.64;14.72;14.09;17.67;14.66;19.39;20.56;16.24;17.41;12.05;18.56;14.65;18.94;16.59;13.39;14.59;12.6;7.15;18.97;14.28;16.5;15.83;20.52;24.51;33.71;27.38;18.84;14.39;21.83;18.69;18.01;15.69;16.44;10.84;17.73;17.04;15.59;18.35;9.89;14.49;16.03;10.96;11.9;7.15;10.73;8.03;14.97;14.33;14.41;12.58;11.26;9.57;7.71;4.29;4.1;16.97;13.0;17.81;23.0;15.45;15.07;13.21;20.17;11.25;25.58;25.24;18.17;18.32;24.66;25.23;44.29;24.12;9.51;12.68;10.42;11.51;12.49;11.01;14.0;19.53;14.94;24.91;26.99;21.09;21.2;18.26;22.15;34.6;12.31;12.24;9.31;9.19;11.98;19.01;11.15;20.42;13.4;11.96;14.97;9.6;15.92;13.34;13.23;14.28;14.39;14.79;14.42;10.75;13.27;11.96;13.77;12.79;16.0;15.51;19.06;19.35;16.22;22.02;22.65;22.87;18.43;19.66;14.29;15.46;15.5;18.23;16.66;11.51;12.85;13.3;12.16;16.95;18.12;13.9;12.46;17.43;15.97;10.39;13.06;14.21;14.81;14.1;13.04;15.46;12.99;13.9;15.66;18.68;16.35;16.27;15.63;17.97;15.88;24.49;22.57;23.64;13.08;18.33;13.46;13.6;14.55;17.91;17.76;9.14;11.62;11.97;17.23;17.39;13.71;15.44;10.33;19.09;15.65;13.12;10.72;14.58;17.6;19.63;15.82;12.77;13.77;7.67;15.94;22.13;21.25;23.23;20.38;18.26;15.88;8.79;13.27;16.68;20.27;23.87;15.95;12.36;9.84;11.08;15.77;16.12;14.23;11.94;14.58;12.31;14.64;9.54;12.13;12.11;10.82;14.49;17.95;25.01;22.7;21.35;18.42;16.81;22.19;18.09;12.48;15.9;12.77;13.93;18.94;13.35;19.0;12.78;14.17;14.85;14.97;17.06;22.78;14.76;13.5;14.81;18.61;20.91;16.24;30.12;30.35;12.47;13.36;14.03;14.83;12.01;18.89;17.85;18.0;21.17;17.87;22.38;7.84;8.36;13.89;18.54;17.17;18.97;17.34;15.67;10.38;14.79;15.77;13.38;14.43;14.87;11.69;10.37;15.51;16.53;15.12;14.26;15.48;14.48;16.29;24.65;13.9;9.4;10.3;14.58;15.7;13.83;18.21;18.15;29.26;13.59;29.53;13.52;13.85;11.77;11.67;15.55;13.44;10.11;12.11;15.79;15.21;17.17;21.09;14.37;12.34;10.82;14.19;10.68;16.76;15.09;20.18;23.47;17.11;17.58;17.44;23.05;17.62;17.53;16.31;15.35;13.67;13.42;14.14;16.43;13.05;11.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;8;9;9;9;13;10;10;9;5;13;15;9;5;9;8;5;15;12;10;8;9;9;8;13;8;10;7;9;6;9;9;7;12;9;9;10;5;15 8;9;4;5;7;8;8;8;12;9;9;8;4;12;14;8;4;8;7;4;14;11;9;7;8;8;7;12;7;9;6;8;5;8;8;6;11;8;8;9;4;14 8;9;4;5;7;8;8;8;12;9;9;8;4;12;14;8;4;8;7;4;14;11;9;7;8;8;7;12;7;9;6;8;5;8;8;6;11;8;8;9;4;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GZZ_F:MET.94-.;5GZZ_F:GLU.96-.;5GZZ_F:GLY.97-.;5GZZ_F:ALA.98-.;5GZZ_F:VAL.99-.;5GZZ_F:LEU.100-.;5GZZ_F:ASP.101-.;5GZZ_F:ILE.102-.;5GZZ_F:TYR.104-.;5GZZ_F:LYS.125-.;5GZZ_F:GLU.128-.;5GZZ_F:MET.129-.;5GZZ_G:GLY.6-.;5GZZ_G:TYR.7-.;5GZZ_G:TRP.8-.;5GZZ_G:ILE.10-.;5GZZ_G:GLY.12-.;5GZZ_G:LEU.13-.;5GZZ_G:VAL.14-.;5GZZ_G:GLY.38-.;5GZZ_G:TRP.41-.;5GZZ_G:ARG.42-.;5GZZ_G:LYS.45-.;5GZZ_G:PRO.53-.;5GZZ_G:ASN.54-.;5GZZ_G:LEU.55-.;5GZZ_G:PRO.56-.;5GZZ_G:TYR.57-.;5GZZ_G:THR.66-.;5GZZ_G:GLN.67-.;5GZZ_G:SER.68-.;5GZZ_G:MET.69-.;5GZZ_G:ALA.70-.;5GZZ_G:ILE.71-.;5GZZ_G:LEU.100-.;5GZZ_G:SER.107-.;5GZZ_G:ARG.108-.;5GZZ_G:MET.154-.;5GZZ_G:LEU.203-.;5GZZ_G:GLN.204-.;5GZZ_G:GLY.205-.;5GZZ_G:TRP.206-. 0.0 0.0 0.0 0.0 0.0 False False N . 4.0 20.0 20.0 0.0 False 7.31;7.28;7.23;7.36;7.15;7.33;7.17;7.11;7.08;7.05;6.9;6.96;7.03;6.91;6.76;6.95;6.84;7.16;7.07;7.2 7.310000419616699;7.279999732971191;7.230000019073486;7.360000133514404;7.150000095367432;7.330000400543213;7.170000076293945;7.110000133514404;7.079999923706055;7.050000190734863;6.900000095367432;6.960000038146973;7.03000020980835;6.910000324249268;6.759999752044678;6.950000286102295;6.840000152587891;7.159999847412109;7.070000171661377;7.199999809265137 14.6850004196167;14.775000095367432;15.214999675750732;15.460000038146973;14.90999984741211;15.4399995803833;15.125;13.980000019073486;13.769999504089355;13.375;13.34000015258789;13.164999961853027;13.164999961853027;13.269999504089355;13.369999885559082;13.164999961853027;13.164999961853027;13.210000038146973;13.200000286102295;13.769999504089355 False 20.0 20.0 0.0 0.8681032657623291 6.136543273925781 2.39 0.2336 0.2037 48.68 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.08 6.17 16243.0 2.6929151856641624 15.957301681707962 15.399999618530272 2.386 2.4 ? 5GZZ True 0.0299 False True 5GZZ_GSH_N 5gzz 2016-10-02 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.386 5gzz__3__1.G__1.N 5gzz 3 artifact 20 6 1.G G 2 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.N G 4 5gzz__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 20.39275;61.65810000000001;47.20835 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 6 1.G_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_13_type:hydrophobic_contacts 1.G G 2 218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.F;1.G F;G 2;2 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.U;1.T G;F 5;5 1.G_54_53;1.G_13_12;1.G_67_66;1.G_55_54;1.G_68_67 1.F_97_96;1.F_98_97;1.F_101_100;1.F_125_124;1.F_128_127;1.G_8_7;1.G_13_12;1.G_41_40;1.G_53_52;1.G_54_53;1.G_55_54;1.G_56_55;1.G_66_65;1.G_67_66;1.G_68_67;1.G_69_68;1.G_71_70;1.G_108_107;1.G_204_203;1.G_205_204 15.0 1.68 18.0 1.6 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1'] ['677', '439', '439'] ['119.68', '64.09', '64.82'] ['49.85', '25.87', '25.07'] ['0.19', '0.39', '2.77'] ['4.73', '2.51', '2.05'] ['24.26', '-32.67', '147.31'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.01', '3.98'] ['1.42', '1.42'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '34', '366', '34', '303'] ['113.04', '111.28', '116.54', '114.19', '112.74'] ['2.23', '1.43', '2.02', '1.12', '3.47'] ['0.07', '0.71', '0.00', '1.57', '0.02'] ['-2.34', '-2.18', '2.22', '-4.16', '2.00'] ['107.81', '108.18', '121.03', '109.52', '119.70'] ['O2', 'O12', 'CB1'] ['2.11', '2.45', '2.32'] ['0.51', '0.50', '0.43'] ['743', '805', '1237'] Pass GSH -874474 654 5HFK__C__GSH 0.939 0.074 34.64 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.047;0.057;0.034;0.054;0.043;0.054;0.056;0.057;0.056;0.109;0.048;0.111;0.09;0.086;0.049;0.052;0.06;0.043;0.027;0.028;0.075;0.045;0.048;0.075;0.093;0.068;0.074;0.076;0.068;0.052;0.104;0.084;0.043;0.113;0.049;0.052;0.045;0.052;0.103;0.061;0.067;0.076;0.053;0.051;0.056 -0.865;-0.645;-1.183;-0.711;-0.946;-0.581;-1.075;-0.961;-0.858;0.879;-0.851;-0.154;0.051;-0.004;-1.067;-0.723;-0.788;-1.291;-1.152;-1.131;-0.419;-0.772;-0.843;-0.316;0.123;-0.285;-0.543;-0.314;-0.416;-0.732;0.721;0.042;-1.22;0.106;-1.111;-0.624;-0.772;-0.755;0.286;-0.603;-0.69;-0.142;-1.005;-0.967;nan 0.986;0.98;0.985;0.973;0.99;0.982;0.98;0.963;0.967;0.97;0.979;0.935;0.977;0.976;0.983;0.984;0.949;0.984;0.992;0.993;0.972;0.977;0.99;0.987;0.972;0.959;0.973;0.952;0.945;0.968;0.942;0.926;0.975;0.87;0.976;0.976;0.987;0.986;0.991;0.944;0.966;0.969;0.966;0.986;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.83;18.19;18.29;18.52;19.07;19.25;20.21;20.39;21.81;21.07;22.88;21.42;19.24;19.78;17.3;16.77;20.74;19.07;22.98;16.96;17.22;17.0;17.77;18.25;19.74;18.01;16.29;15.8;15.56;14.53;15.4;15.34;16.04;14.8;16.12;16.6;16.37;16.21;13.43;12.97;13.45;14.2;13.36;13.51;13.22;12.45;12.02;24.67;24.85;26.78;28.08;23.49;21.77;21.7;22.08;17.06;15.76;17.41;16.76;14.51;16.55;19.34;20.62;20.86;19.1;20.17;21.8;21.79;20.44;22.04;23.12;24.23;22.9;24.41;22.82;14.2;14.93;15.59;15.54;15.49;17.03;17.75;16.77;15.01;15.3;14.1;13.64;16.39;18.64;22.63;27.93;34.8;13.91;12.84;12.49;12.87;13.31;14.41;14.59;14.94;12.05;12.49;13.42;12.72;13.93;12.91;12.41;12.47;12.83;13.9;14.56;13.39;14.33;14.85;14.11;15.78;13.29;12.77;12.38;13.41;13.25;14.2;11.93;11.78;11.85;12.05;11.52;11.83;12.94;13.61;13.46;11.04;11.23;11.87;11.2;12.53;13.64;12.82;13.14;13.59;15.53;16.65;14.83;14.36;13.61;14.46;12.19;12.97;14.3;15.47;13.11;14.03;15.35;14.74;12.9;13.62;13.94;14.28;13.86;14.66;14.67;14.94;13.75;13.74;13.89;14.19;14.58;15.01;15.22;14.43;15.41;17.8;18.82;15.09;15.41;14.95;16.14;16.61;16.24;17.38;15.82;14.4;15.47;16.08;17.29;16.08;16.72;18.82;20.3;15.92;15.97;16.89;17.23;17.41;18.17;18.15;18.52;19.02;18.62;19.81;20.74;20.22;18.86;19.57;20.92;21.96;19.98;21.07;22.36;20.95;22.02;21.61;21.02;20.37;20.67;22.51;20.56;21.78;23.79;23.1;25.4;25.35;20.66;21.34;24.12;24.37;20.07;20.64;22.24;20.53;22.32;22.11;21.94;28.54;28.39;31.88;34.21;27.65;15.02;14.35;15.06;16.56;13.53;13.58;14.17;14.46;14.58;14.7;15.35;15.41;17.3;16.34;26.88;27.64;26.4;27.48;31.95;35.98;41.15;47.39;50.91;50.02;52.45;10.91;11.2;11.9;12.55;11.46;11.98;12.96;12.11;12.66;13.88;13.91;13.4;13.72;14.69;16.31;13.96;14.73;14.2;13.76;13.98;13.2;13.16;14.6;16.34;16.33;16.86;17.16;17.38;18.9;21.44;28.38;27.29;26.28;25.76;26.27;26.83;29.78;26.47;29.49;27.4;27.57;27.96;22.01;20.77;19.61;19.73;21.24;21.04;22.79;23.21;23.43;24.09;23.53;18.32;18.33;19.79;18.81;19.0;18.93;18.19;19.72;17.89;19.91;20.16;20.81;17.72;17.42;17.95;18.74;17.36;18.78;19.31;20.6;18.06;18.67;17.84;16.6;17.49;17.9;17.27;16.3;15.61;15.99;17.15;15.65;14.54;15.21;16.41;17.32;17.22;15.57;16.75;15.44;16.7;16.56;19.48;20.65;16.32;24.32;24.6;27.89;24.88;28.62;27.01;32.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;10;9;10;12;9;10;9;8;10;7;10;8;5;5;9;5;8;9;9;5;10;9;11;11;12;6;15;12;8;5;5;8;9;13;12;13;10;12;20 5;7;7;7;8;4;9;8;9;11;8;9;8;7;9;6;9;7;4;4;8;4;7;8;8;4;9;8;10;10;11;5;14;11;7;4;4;7;8;12;11;12;9;11;20 5;7;7;7;8;4;9;8;9;11;8;9;8;7;9;6;9;7;4;4;8;4;7;8;8;4;9;8;10;10;11;5;14;11;7;4;4;7;8;12;11;12;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HFK_A:ALA.29-.;5HFK_A:PRO.30-.;5HFK_A:THR.31-.;5HFK_A:PRO.32-.;5HFK_A:ASN.33-.;5HFK_A:GLY.34-.;5HFK_A:LYS.36-.;5HFK_A:LEU.55-.;5HFK_A:GLN.60-.;5HFK_A:PHE.61-.;5HFK_A:ASN.72-.;5HFK_A:LYS.73-.;5HFK_A:ILE.74-.;5HFK_A:PRO.75-.;5HFK_A:GLU.93-.;5HFK_A:SER.94-.;5HFK_A:GLN.126-.;5HFK_A:VAL.127-.;5HFK_A:GLY.128-.;5HFK_A:GLY.129-.;5HFK_A:LEU.130-.;5HFK_A:GLY.131-.;5HFK_A:PRO.132-.;5HFK_A:MET.133-.;5HFK_A:LEU.134-.;5HFK_A:GLY.135-.;5HFK_A:GLN.136-.;5HFK_A:ASN.137-.;5HFK_A:HIS.138-.;5HFK_A:HIS.139-.;5HFK_A:PHE.140-.;5HFK_A:ALA.143-.;5HFK_A:TRP.191-.;5HFK_A:ARG.197-.;5HFK_B:VAL.127-.;5HFK_B:GLY.128-.;5HFK_B:GLY.129-.;5HFK_B:PRO.132-.;5HFK_B:MET.133-.;5HFK_B:TYR.150-.;5HFK_B:ARG.154-.;5HFK_B:TYR.155-.;5HFK_B:GLU.158-.;5HFK_B:ARG.161-.;5HFK_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 45.1;41.57;44.45;49.31;42.18;39.44;35.43;22.78;29.23;32.19;37.52;44.32;27.93;42.82;37.03;26.46;25.26;23.62;22.82;23.32 45.099998474121094;41.56999969482422;44.45000076293945;49.30999755859375;42.18000030517578;39.44000244140625;35.43000030517578;22.780000686645508;29.23000144958496;32.189998626708984;37.52000045776367;44.31999969482422;27.93000030517578;42.81999969482422;37.029998779296875;26.459999084472656;25.260000228881836;23.6200008392334;22.81999969482422;23.31999969482422 24.31999969482422;24.989999771118164;25.349998474121094;26.84000015258789;23.660000801086426;27.010000228881836;25.18000030517578;23.530000686645508;23.489999771118164;22.1899995803833;20.269999504089355;18.25;19.56999969482422;19.56999969482422;20.389999389648438;16.979999542236328;16.14000129699707;15.170000076293945;15.345000267028809;14.9399995803833 False 20.0 20.0 0.0 0.3170709609985351 1.3595597743988037 1.55 0.2125 0.1855 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.97 0.97 3779.0 0.8938058007223122 24.438357779740844 21.43000030517578 1.551 1.55 2.653 5HFK True 0.0269999999999999 False True 5HFK_GSH_C 5hfk 2016-01-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.551 5hfk__1__1.A_1.B__1.C_1.D 5hfk 1 artifact 45 31 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.C;1.D A;A 2;2 5hfk__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 55.99725000000001;39.48185;70.1624 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 14 1.B_128_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_154_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_154_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_158_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_136_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_136_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_139_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_139_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_135_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.A_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.G;1.H;1.D A;B;A 3;3;2 1.B_128_105;1.B_158_135;1.B_154_131;1.A_139_116;1.A_136_113;1.A_73_50;1.A_33_10;1.A_135_112 1.A_31_8;1.A_32_9;1.A_33_10;1.A_36_13;1.A_55_32;1.A_73_50;1.A_126_103;1.A_127_104;1.A_131_108;1.A_132_109;1.A_133_110;1.A_134_111;1.A_135_112;1.A_136_113;1.A_138_115;1.A_139_116;1.A_191_168;1.B_128_105;1.B_154_131;1.B_158_135 15.0 1.91 18.0 1.73 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.12', '4.50'] ['1.45', '1.43'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['639', '7200', '34'] ['113.38', '124.09', '114.19'] ['3.41', '2.27', '1.12'] ['0.14', '0.01', '3.09'] ['2.19', '-2.30', '-5.51'] ['120.83', '118.87', '108.00'] ['SG2'] ['2.56'] ['0.48'] ['2'] Pass GSH -874475 655 5HFK__D__GSH 0.964 0.056 20.4 1.0 20.0 1.0 A 302.0 D 2.0 . True 0.058;0.067;0.047;0.057;0.034;0.054;0.043;0.054;0.054;0.056;0.095;0.064;0.057;0.167;0.09;0.056;0.109;0.065;0.078;0.049;0.048;0.111;0.09;0.086;0.095;0.051;0.049;0.052;0.034;0.039;0.092;0.086;0.06;0.043;0.027;0.045;0.048;0.068;0.043;0.042;0.049;0.039;0.049;0.052;0.045;0.089;0.052;0.053;0.051;0.074 -0.695;-0.454;-0.865;-0.645;-1.183;-0.711;-0.946;-0.581;-0.692;-1.075;0.209;-0.661;-0.961;1.808;0.18;-0.858;0.879;-0.517;-0.201;-0.831;-0.851;-0.154;0.051;-0.004;0.311;-0.962;-1.067;-0.723;-1.004;-1.061;0.114;-0.087;-0.788;-1.291;-1.152;-0.772;-0.843;-0.285;-1.22;-1.248;-1.01;-1.156;-1.111;-0.624;-0.772;0.003;-0.755;-1.005;-0.967;nan 0.98;0.955;0.986;0.98;0.985;0.973;0.99;0.982;0.966;0.98;0.988;0.966;0.963;0.905;0.978;0.967;0.97;0.983;0.983;0.985;0.979;0.935;0.977;0.976;0.984;0.983;0.983;0.984;0.991;0.987;0.981;0.981;0.949;0.984;0.992;0.977;0.99;0.959;0.975;0.975;0.981;0.986;0.976;0.976;0.987;0.979;0.986;0.966;0.986;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;6;8;8;8;9;5;11;10;9;8;9;5;5;10;12;12;7;9;9;10;9;8;6;12;10;7;5;6;9;9;10;8;5;5;8;5;15;12;15;10;8;5;5;9;8;10;12;20 12;11;5;7;7;7;8;4;10;9;8;7;8;4;4;9;11;11;6;8;8;9;8;7;5;11;9;6;4;5;8;8;9;7;4;4;7;4;14;11;14;9;7;4;4;8;7;9;11;20 12;11;5;7;7;7;8;4;10;9;8;7;8;4;4;9;11;11;6;8;8;9;8;7;5;11;9;6;4;5;8;8;9;7;4;4;7;4;14;11;14;9;7;4;4;8;7;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;P;L;L;L;L;L;P;P;L;L;L;L;N 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HFK_A:TYR.27-.;5HFK_A:PHE.28-.;5HFK_A:ALA.29-.;5HFK_A:PRO.30-.;5HFK_A:THR.31-.;5HFK_A:PRO.32-.;5HFK_A:ASN.33-.;5HFK_A:GLY.34-.;5HFK_A:HIS.35-.;5HFK_A:LYS.36-.;5HFK_A:ILE.37-.;5HFK_A:VAL.53-.;5HFK_A:LEU.55-.;5HFK_A:GLY.56-.;5HFK_A:GLY.58-.;5HFK_A:GLN.60-.;5HFK_A:PHE.61-.;5HFK_A:PHE.65-.;5HFK_A:SER.69-.;5HFK_A:ASN.71-.;5HFK_A:ASN.72-.;5HFK_A:LYS.73-.;5HFK_A:ILE.74-.;5HFK_A:PRO.75-.;5HFK_A:ALA.76-.;5HFK_A:PHE.92-.;5HFK_A:GLU.93-.;5HFK_A:SER.94-.;5HFK_A:GLY.95-.;5HFK_A:ALA.96-.;5HFK_A:ILE.97-.;5HFK_A:LEU.98-.;5HFK_A:GLN.126-.;5HFK_A:VAL.127-.;5HFK_A:GLY.128-.;5HFK_A:GLY.131-.;5HFK_A:PRO.132-.;5HFK_A:GLY.135-.;5HFK_A:TRP.191-.;5HFK_B:PHE.124-.;5HFK_B:TRP.125-.;5HFK_B:GLN.126-.;5HFK_B:VAL.127-.;5HFK_B:GLY.128-.;5HFK_B:GLY.129-.;5HFK_B:LEU.130-.;5HFK_B:PRO.132-.;5HFK_B:GLU.158-.;5HFK_B:ARG.161-.;5HFK_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 14.54;15.21;16.41;17.32;17.22;15.57;16.75;15.44;16.7;16.56;19.48;20.65;16.32;24.32;24.6;27.89;24.88;28.62;27.01;32.59 14.539999961853027;15.210000038146973;16.40999984741211;17.31999969482422;17.220001220703125;15.569999694824219;16.75;15.4399995803833;16.700000762939453;16.559999465942383;19.479999542236328;20.649999618530273;16.31999969482422;24.31999969482422;24.600000381469727;27.889999389648438;24.8799991607666;28.6200008392334;27.010000228881836;32.59000015258789 13.8100004196167;14.079999923706055;14.019999980926514;14.100000381469727;13.880000114440918;14.579999923706055;15.320000171661377;16.31999969482422;16.399999618530273;16.859999656677246;17.920000076293945;18.190000534057617;17.31999969482422;18.290000915527344;17.770000457763672;20.800000190734863;20.7549991607666;21.700000762939453;21.905000686645508;22.630001068115234 False 20.0 20.0 0.0 0.3492703437805176 1.3595597743988037 1.55 0.2125 0.1855 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.97 0.97 3779.0 0.8938058007223122 24.438357779740844 21.43000030517578 1.551 1.55 2.653 5HFK True 0.0269999999999999 False True 5HFK_GSH_D 5hfk 2016-01-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.551 5hfk__1__1.A_1.B__1.C_1.D 5hfk 1 artifact 45 31 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.C;1.D A;A 2;2 5hfk__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 60.02770000000002;41.56505;67.7858 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 17 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_93_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_93_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_33_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_73_type:hydrophobic_contacts;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_36_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_126_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_95_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.G;1.C A;A 3;2 1.A_74_51;1.A_60_37;1.A_71_48;1.A_94_71;1.A_95_72;1.A_72_49;1.A_93_70;1.A_126_103;1.A_36_13;1.A_73_50;1.A_33_10 1.A_29_6;1.A_31_8;1.A_32_9;1.A_33_10;1.A_34_11;1.A_36_13;1.A_55_32;1.A_60_37;1.A_61_38;1.A_71_48;1.A_72_49;1.A_73_50;1.A_74_51;1.A_75_52;1.A_92_69;1.A_93_70;1.A_94_71;1.A_95_72;1.A_126_103;1.A_127_104;1.A_191_168;1.B_124_101;1.B_125_102;1.B_128_105;1.B_129_106 15.0 1.56 18.0 1.36 23.0 ['CG1,CD1', 'CD1,N2', 'C2,N3'] ['2693', '1901', '1637'] ['1.51', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.69', '2.95', '3.77'] ['1.56', '1.40', '1.41'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '114.19', '112.74'] ['2.33', '1.12', '3.47'] ['1.85', '1.02', '0.02'] ['-2.55', '-3.67', '2.25'] ['107.89', '110.07', '120.57'] ['SG2'] ['2.56'] ['0.48'] ['2'] Pass GSH -874476 656 5HFK__E__GSH 0.944 0.074 34.89 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.043;0.027;0.028;0.048;0.075;0.046;0.07;0.075;0.054;0.044;0.039;0.083;0.046;0.058;0.043;0.049;0.062;0.061;0.063;0.102;0.06;0.091;0.067;0.065;0.072;0.05;0.039;0.049;0.052;0.045;0.089;0.049;0.052;0.103;0.113;0.073;0.061;0.071;0.06;0.058;0.065;0.091;0.053;0.123;0.056 -1.291;-1.152;-1.131;-0.843;-0.316;-1.065;-0.638;-0.172;-0.989;-1.088;-1.061;-0.071;-0.898;-0.623;-0.946;-0.687;-0.975;-0.84;-0.736;0.657;-0.621;-0.489;-0.677;-0.468;-0.711;-0.763;-1.156;-1.111;-0.624;-0.772;0.003;-0.687;-0.755;0.286;0.726;-0.18;-0.771;-0.41;-0.574;-0.613;-0.517;0.213;-0.871;0.279;nan 0.984;0.992;0.993;0.99;0.987;0.97;0.966;0.976;0.964;0.978;0.984;0.964;0.973;0.968;0.982;0.976;0.985;0.96;0.953;0.948;0.963;0.966;0.978;0.985;0.959;0.985;0.986;0.976;0.976;0.987;0.979;0.992;0.986;0.991;0.945;0.983;0.97;0.944;0.953;0.956;0.954;0.954;0.973;0.914;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.04;11.23;11.87;11.2;12.53;13.64;12.82;13.14;13.59;15.53;16.65;14.83;14.36;13.61;14.46;13.86;14.66;14.67;14.94;13.75;13.74;13.89;14.19;14.58;15.01;15.22;14.43;15.41;17.8;18.82;28.11;26.8;25.97;25.43;27.3;27.08;29.23;25.86;29.16;26.97;28.31;27.43;21.23;20.69;19.73;19.47;21.83;22.39;23.74;22.39;22.29;22.38;22.49;18.35;18.07;18.75;18.69;17.33;18.23;18.47;20.61;18.46;20.45;20.09;21.45;18.62;17.97;17.17;16.77;18.35;18.67;19.34;19.52;18.0;17.38;16.6;16.12;16.83;16.98;17.27;17.65;17.27;17.17;17.16;17.68;18.46;18.15;18.57;19.26;19.56;21.32;23.96;23.64;26.04;26.23;27.86;24.6;20.73;19.08;18.7;18.6;20.16;21.52;20.24;17.13;16.01;15.42;15.98;16.35;17.39;17.24;14.89;14.89;15.04;15.51;13.9;14.64;15.36;15.89;15.93;17.27;18.73;18.94;15.22;14.21;14.04;13.94;14.01;14.65;14.42;14.77;14.91;24.36;26.11;28.43;29.1;24.22;23.22;23.59;22.46;21.36;20.16;20.37;20.42;19.27;21.0;23.31;24.38;23.57;20.66;21.52;22.56;23.73;23.17;25.69;26.55;27.08;27.63;26.43;26.93;17.3;16.88;17.22;17.55;16.36;18.74;19.09;19.1;16.52;17.18;17.39;17.65;18.55;21.84;27.61;34.09;40.25;16.47;16.02;15.85;16.65;15.76;15.9;17.01;16.73;15.57;15.99;14.8;14.19;15.87;14.65;15.57;13.78;14.21;14.12;14.49;14.44;15.34;16.75;16.8;17.81;12.86;12.28;12.29;12.24;14.07;14.55;11.7;11.53;10.47;10.79;11.65;12.67;13.93;14.78;14.55;10.91;11.2;11.9;12.55;11.46;11.98;12.96;12.11;12.66;13.88;13.91;13.4;13.72;14.69;16.31;13.86;14.23;14.23;13.79;15.03;16.59;15.63;17.41;13.87;14.36;14.7;14.6;13.96;14.73;14.2;13.76;13.98;13.2;13.16;14.6;16.34;16.33;16.86;17.16;17.38;18.9;21.44;15.1;15.64;15.8;17.1;15.7;16.96;17.13;17.5;15.52;16.6;16.89;16.33;18.35;19.27;18.84;19.77;18.07;18.05;18.57;19.7;18.02;18.36;19.15;20.47;20.33;19.52;23.51;25.48;23.81;22.74;23.01;22.45;22.37;23.79;26.42;26.92;26.82;25.69;25.88;23.23;23.81;25.43;25.81;22.6;24.35;26.2;25.03;26.74;26.55;25.55;25.72;27.03;28.08;24.64;22.81;24.47;21.93;23.78;21.76;23.12;31.11;28.83;28.1;31.23;29.41;16.24;16.0;17.5;17.87;14.73;14.78;15.24;15.9;15.49;15.96;17.39;16.58;18.68;17.63;32.26;33.46;31.56;34.14;37.13;40.05;46.19;53.7;54.79;54.64;46.98;17.83;17.27;18.59;19.56;18.48;18.2;18.46;14.46;18.03;17.89;23.98;24.38;17.52;27.38;27.07;30.02;25.65;28.79;32.4;28.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;5;5;8;9;13;12;13;10;12;6;8;8;8;9;5;10;9;10;12;9;10;9;8;10;7;10;8;5;5;9;5;8;9;9;5;10;9;11;11;12;6;15;12;20 7;4;4;7;8;12;11;12;9;11;5;7;7;7;8;4;9;8;9;11;8;9;8;7;9;6;9;7;4;4;8;4;7;8;8;4;9;8;10;10;11;5;14;11;20 7;4;4;7;8;12;11;12;9;11;5;7;7;7;8;4;9;8;9;11;8;9;8;7;9;6;9;7;4;4;8;4;7;8;8;4;9;8;10;10;11;5;14;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HFK_A:VAL.127-.;5HFK_A:GLY.128-.;5HFK_A:GLY.129-.;5HFK_A:PRO.132-.;5HFK_A:MET.133-.;5HFK_A:TYR.150-.;5HFK_A:ARG.154-.;5HFK_A:TYR.155-.;5HFK_A:GLU.158-.;5HFK_A:ARG.161-.;5HFK_B:ALA.29-.;5HFK_B:PRO.30-.;5HFK_B:THR.31-.;5HFK_B:PRO.32-.;5HFK_B:ASN.33-.;5HFK_B:GLY.34-.;5HFK_B:LYS.36-.;5HFK_B:LEU.55-.;5HFK_B:GLN.60-.;5HFK_B:PHE.61-.;5HFK_B:ASN.72-.;5HFK_B:LYS.73-.;5HFK_B:ILE.74-.;5HFK_B:PRO.75-.;5HFK_B:GLU.93-.;5HFK_B:SER.94-.;5HFK_B:GLN.126-.;5HFK_B:VAL.127-.;5HFK_B:GLY.128-.;5HFK_B:GLY.129-.;5HFK_B:LEU.130-.;5HFK_B:GLY.131-.;5HFK_B:PRO.132-.;5HFK_B:MET.133-.;5HFK_B:LEU.134-.;5HFK_B:GLY.135-.;5HFK_B:GLN.136-.;5HFK_B:ASN.137-.;5HFK_B:HIS.138-.;5HFK_B:HIS.139-.;5HFK_B:PHE.140-.;5HFK_B:ALA.143-.;5HFK_B:TRP.191-.;5HFK_B:ARG.197-.;5HFK_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 47.4;43.23;44.7;44.72;46.72;38.83;36.29;20.53;35.31;28.8;35.87;39.34;27.73;43.98;41.42;26.76;25.52;23.84;23.1;23.63 47.400001525878906;43.22999954223633;44.70000076293945;44.720001220703125;46.720001220703125;38.82999801635742;36.290000915527344;20.530000686645508;35.30999755859375;28.799999237060547;35.869998931884766;39.34000015258789;27.73000144958496;43.980003356933594;41.42000198364258;26.760000228881836;25.520000457763672;23.84000015258789;23.100000381469727;23.630001068115234 26.230000495910645;26.40499973297119;26.260000228881836;25.520000457763672;26.740001678466797;28.039999961853027;26.994999885559082;25.520000457763672;24.3799991607666;23.824999809265137;21.68000030517578;18.68000030517578;20.119999885559082;20.385001182556152;21.43000030517578;18.039999961853027;17.270000457763672;15.894999980926514;15.845000267028809;15.40999984741211 False 20.0 20.0 0.0 0.3159873485565185 1.3595597743988037 1.55 0.2125 0.1855 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.97 0.97 3779.0 0.8938058007223122 24.438357779740844 21.43000030517578 1.551 1.55 2.653 5HFK True 0.0269999999999999 False True 5HFK_GSH_E 5hfk 2016-01-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.551 5hfk__1__1.A_1.B__1.E_1.F 5hfk 1 artifact 45 28 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.E;1.F B;B 2;2 5hfk__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 62.082499999999996;24.415249999999997;78.3681 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 13 1.A_128_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_154_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_73_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.B_139_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_139_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_139_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_139_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.G;1.H;1.F A;B;B 3;3;2 1.B_73_50;1.B_139_116;1.B_33_10;1.A_128_105;1.A_154_131 1.A_128_105;1.A_154_131;1.A_158_135;1.B_31_8;1.B_32_9;1.B_33_10;1.B_36_13;1.B_55_32;1.B_73_50;1.B_126_103;1.B_127_104;1.B_131_108;1.B_132_109;1.B_133_110;1.B_134_111;1.B_135_112;1.B_136_113;1.B_138_115;1.B_139_116;1.B_191_168 15.0 1.96 18.0 1.51 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.92', '5.09'] ['1.44', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '34', '34'] ['113.38', '124.09', '111.28', '114.19'] ['3.41', '2.27', '1.43', '1.12'] ['0.04', '0.00', '2.44', '1.22'] ['2.01', '-2.15', '-3.39', '-3.85'] ['120.24', '119.20', '106.46', '109.87'] ['SG2'] ['2.60'] ['0.69'] ['0'] Pass GSH -874477 657 5HFK__F__GSH 0.966 0.056 22.23 1.0 20.0 1.0 B 302.0 F 2.0 . True 0.048;0.046;0.06;0.043;0.027;0.028;0.075;0.048;0.054;0.044;0.059;0.063;0.039;0.083;0.046;0.058;0.043;0.049;0.069;0.062;0.097;0.06;0.061;0.115;0.101;0.063;0.102;0.045;0.057;0.042;0.06;0.091;0.067;0.065;0.08;0.067;0.072;0.05;0.057;0.049;0.111;0.099;0.039;0.049;0.052;0.049;0.052;0.073;0.064;0.053;0.074 -1.057;-1.115;-0.788;-1.291;-1.152;-1.131;-0.419;-0.843;-0.989;-1.088;-0.665;-0.581;-1.061;-0.071;-0.898;-0.623;-0.946;-0.687;-0.396;-0.975;0.272;-0.781;-0.84;0.708;0.412;-0.736;0.657;-1.152;-0.622;-0.966;-0.621;-0.489;-0.677;-0.468;-0.056;-0.454;-0.711;-0.763;-0.518;-0.816;0.715;0.304;-1.156;-1.111;-0.624;-0.687;-0.755;-0.18;-0.449;-0.871;nan 0.977;0.979;0.949;0.984;0.992;0.993;0.972;0.99;0.964;0.978;0.978;0.958;0.984;0.964;0.973;0.968;0.982;0.976;0.936;0.985;0.977;0.962;0.96;0.94;0.987;0.953;0.948;0.974;0.962;0.985;0.963;0.966;0.978;0.985;0.981;0.98;0.959;0.985;0.986;0.986;0.986;0.982;0.986;0.976;0.976;0.992;0.986;0.983;0.973;0.973;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;10;8;5;5;9;8;10;12;13;12;6;8;8;8;9;5;11;10;9;8;9;5;5;10;12;12;7;9;9;10;9;8;6;12;10;7;5;6;9;9;10;8;5;5;8;5;6;15;20 11;14;9;7;4;4;8;7;9;11;12;11;5;7;7;7;8;4;10;9;8;7;8;4;4;9;11;11;6;8;8;9;8;7;5;11;9;6;4;5;8;8;9;7;4;4;7;4;5;14;20 11;14;9;7;4;4;8;7;9;11;12;11;5;7;7;7;8;4;10;9;8;7;8;4;4;9;11;11;6;8;8;9;8;7;5;11;9;6;4;5;8;8;9;7;4;4;7;4;5;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HFK_A:PHE.124-.;5HFK_A:TRP.125-.;5HFK_A:GLN.126-.;5HFK_A:VAL.127-.;5HFK_A:GLY.128-.;5HFK_A:GLY.129-.;5HFK_A:LEU.130-.;5HFK_A:PRO.132-.;5HFK_A:GLU.158-.;5HFK_A:ARG.161-.;5HFK_B:TYR.27-.;5HFK_B:PHE.28-.;5HFK_B:ALA.29-.;5HFK_B:PRO.30-.;5HFK_B:THR.31-.;5HFK_B:PRO.32-.;5HFK_B:ASN.33-.;5HFK_B:GLY.34-.;5HFK_B:HIS.35-.;5HFK_B:LYS.36-.;5HFK_B:ILE.37-.;5HFK_B:VAL.53-.;5HFK_B:LEU.55-.;5HFK_B:GLY.56-.;5HFK_B:GLY.58-.;5HFK_B:GLN.60-.;5HFK_B:PHE.61-.;5HFK_B:PHE.65-.;5HFK_B:SER.69-.;5HFK_B:ASN.71-.;5HFK_B:ASN.72-.;5HFK_B:LYS.73-.;5HFK_B:ILE.74-.;5HFK_B:PRO.75-.;5HFK_B:ALA.76-.;5HFK_B:PHE.92-.;5HFK_B:GLU.93-.;5HFK_B:SER.94-.;5HFK_B:GLY.95-.;5HFK_B:ALA.96-.;5HFK_B:ILE.97-.;5HFK_B:LEU.98-.;5HFK_B:GLN.126-.;5HFK_B:VAL.127-.;5HFK_B:GLY.128-.;5HFK_B:GLY.131-.;5HFK_B:PRO.132-.;5HFK_B:GLY.135-.;5HFK_B:ALA.187-.;5HFK_B:TRP.191-.;5HFK_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 17.83;17.27;18.59;19.56;18.48;18.2;18.46;14.46;18.03;17.89;23.98;24.38;17.52;27.38;27.07;30.02;25.65;28.79;32.4;28.55 17.829999923706055;17.270000457763672;18.59000015258789;19.559999465942383;18.479999542236328;18.200000762939453;18.459999084472656;14.460000038146973;18.030000686645508;17.889999389648438;23.979999542236328;24.3799991607666;17.520000457763672;27.3799991607666;27.06999969482422;30.020000457763672;25.649999618530273;28.790000915527344;32.400001525878906;28.549999237060547 14.550000190734863;15.3100004196167;15.195000171661377;14.769999504089355;15.34000015258789;15.899999618530273;16.690000534057617;17.630001068115234;17.889999389648438;18.11500072479248;19.260000228881836;20.385001182556152;20.15999984741211;18.59000015258789;18.559999465942383;23.309999465942383;23.309999465942383;23.56999969482422;23.979999542236328;23.78499984741211 False 20.0 20.0 0.0 0.3520550727844238 1.3595597743988037 1.55 0.2125 0.1855 0.88 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.97 0.97 3779.0 0.8938058007223122 24.438357779740844 21.43000030517578 1.551 1.55 2.653 5HFK True 0.0269999999999999 False True 5HFK_GSH_F 5hfk 2016-01-07 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.551 5hfk__1__1.A_1.B__1.E_1.F 5hfk 1 artifact 45 28 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.E;1.F B;B 2;2 5hfk__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 66.36504999999998;25.740850000000005;80.77759999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 15 1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_74_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_93_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_33_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_73_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_71_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_95_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_36_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.A;1.B A;B 1;1 237;237 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P77526 1.E;1.H B;B 2;3 1.B_73_50;1.B_74_51;1.B_93_70;1.B_33_10;1.B_71_48;1.B_72_49;1.B_60_37;1.B_95_72;1.B_36_13;1.B_94_71 1.A_124_101;1.A_125_102;1.A_128_105;1.A_129_106;1.B_29_6;1.B_31_8;1.B_32_9;1.B_33_10;1.B_34_11;1.B_36_13;1.B_55_32;1.B_60_37;1.B_61_38;1.B_71_48;1.B_72_49;1.B_73_50;1.B_74_51;1.B_75_52;1.B_92_69;1.B_93_70;1.B_94_71;1.B_95_72;1.B_126_103;1.B_127_104;1.B_191_168 15.0 1.71 18.0 1.51 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.33'] ['22.38'] ['0.17'] ['4.15'] ['141.69'] ['CD1,N2', 'C2,N3', 'O31,C3'] ['1901', '1637', '9832'] ['1.34', '1.33', '1.22'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['2.93', '4.10', '2.22'] ['1.40', '1.42', '1.29'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '34', '34'] ['113.84', '111.28', '114.19'] ['2.33', '1.43', '1.12'] ['2.40', '1.26', '1.64'] ['-2.79', '-2.56', '-4.22'] ['107.34', '107.63', '109.45'] ['SG2'] ['2.60'] ['0.69'] ['0'] Pass GSH -882464 360 5X6E__M__GSH 0.912 0.252 100.71 1.0 20.0 1.0 M 301.0 M 4.0 . True 0.249;0.157;0.207;0.215;0.215;0.16;0.235;0.276;0.283;0.185;0.327;0.263;0.205;0.2;0.285;0.174;0.156;0.275;0.277;0.374;0.258;0.251;0.208;0.263;0.23;0.266;0.166;0.317;0.268;0.244;0.181;0.282;0.224;0.289;0.287;0.356;0.392;0.257;0.308;0.244;0.441;0.522;0.178;0.259;0.267;0.363;0.204;0.164;0.147;0.171 0.778;-0.645;0.288;-0.001;0.216;-0.157;0.282;1.256;0.396;-0.063;1.358;0.619;0.085;0.02;0.416;0.007;-0.343;0.793;0.909;1.985;0.778;0.476;0.331;0.581;0.225;0.225;-0.538;1.401;1.207;0.595;0.045;0.386;0.593;0.928;0.873;1.71;2.206;0.508;1.691;0.503;3.17;3.725;0.005;0.533;1.025;1.847;0.251;0.073;-0.47;-0.173 0.777;0.935;0.948;0.961;0.951;0.92;0.971;0.988;0.911;0.97;0.971;0.962;0.967;0.955;0.891;0.893;0.954;0.969;0.944;0.96;0.971;0.928;0.956;0.962;0.919;0.948;0.968;0.981;0.943;0.969;0.973;0.957;0.961;0.927;0.972;0.966;0.955;0.956;0.967;0.933;0.925;0.923;0.92;0.945;0.949;0.936;0.962;0.912;0.97;0.897 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;6;9;13;5;9;8;10;9;9;10;13;13;10;5;6;12;8;9;13;10;8;9;10;10;10;8;7;13;7;10;5;10;9;9;9;9;8;8;13;9;7;9;15;12;6;7;8;8 8;9;5;8;12;4;8;7;9;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;8;7;7;12;8;6;8;14;11;5;6;7;7 8;9;5;8;12;4;8;7;9;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;8;7;7;12;8;6;8;14;11;5;6;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_A:ASN.2-.;5X6E_A:GLN.4-.;5X6E_A:ALA.5-.;5X6E_A:LEU.41-.;5X6E_A:TYR.42-.;5X6E_A:GLY.44-.;5X6E_A:ILE.45-.;5X6E_A:THR.46-.;5X6E_A:LYS.47-.;5X6E_A:ASN.59-.;5X6E_A:LEU.60-.;5X6E_A:GLN.61-.;5X6E_A:TYR.62-.;5X6E_A:TYR.63-.;5X6E_A:LYS.64-.;5X6E_A:GLY.65-.;5X6E_A:ALA.66-.;5X6E_A:PHE.67-.;5X6E_A:VAL.68-.;5X6E_A:ILE.69-.;5X6E_A:TYR.115-.;5X6E_A:GLN.118-.;5X6E_A:THR.119-.;5X6E_A:LEU.120-.;5X6E_A:GLN.121-.;5X6E_A:LYS.122-.;5X6E_A:GLN.123-.;5X6E_A:VAL.124-.;5X6E_A:SER.125-.;5X6E_A:TYR.126-.;5X6E_A:SER.127-.;5X6E_A:LYS.130-.;5X6E_A:GLY.145-.;5X6E_A:GLN.146-.;5X6E_A:LEU.147-.;5X6E_A:LEU.148-.;5X6E_A:ILE.149-.;5X6E_A:LEU.150-.;5X6E_A:THR.151-.;5X6E_A:VAL.153-.;5X6E_A:TYR.154-.;5X6E_A:LEU.166-.;5X6E_A:SER.177-.;5X6E_A:LEU.221-.;5X6E_A:TRP.224-.;5X6E_A:PHE.225-.;5X6E_A:ALA.228-.;5X6E_A:CYS.229-.;5X6E_A:PRO.230-.;5X6E_A:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False M . 4.0 20.0 20.0 0.0 False 104.94;110.33;113.64;124.56;124.97;103.39;93.87;92.36;80.92;86.07;72.96;88.67;91.93;73.94;90.67;104.41;100.19;110.38;96.16;149.82 104.94000244140625;110.33000183105469;113.63999938964844;124.55999755859375;124.97000122070312;103.38999938964844;93.87000274658203;92.36000061035156;80.91999816894531;86.06999969482422;72.95999908447266;88.66999816894531;91.93000030517578;73.94000244140625;90.66999816894531;104.41000366210938;100.18999481201172;110.3800048828125;96.15999603271484;149.82000732421875 85.20999908447266;87.51000213623047;88.66999816894531;88.15499877929688;86.21000289916992;86.06999969482422;82.49999618530273;82.79500198364258;84.11999893188477;84.08999633789062;84.1500015258789;85.67999649047852;87.53499984741211;83.89500045776367;81.2599983215332;88.58999633789062;89.08999633789062;89.09499740600586;88.66999816894531;90.79499816894531 False 20.0 20.0 0.0 0.4779369831085205 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False True 5X6E_GSH_M 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__1__1.A__1.M 5x6e 1 artifact 23 10 1.A M 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.A M 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.M M 4 5x6e__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -2.73945;-9.80945;-3.58395 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 10 1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrophobic_contacts;1.A_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A M 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.A M 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.A_66_64;1.A_122_120;1.A_130_128;1.A_64_62;1.A_146_144;1.A_62_60;1.A_67_65 1.A_60_58;1.A_61_59;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_119_117;1.A_122_120;1.A_123_121;1.A_126_124;1.A_130_128;1.A_146_144;1.A_149_147;1.A_150_148;1.A_153_151;1.A_154_152;1.A_177_175;1.A_224_222;1.A_225_223;1.A_228_226;1.A_229_227 15.0 2.16 12.0 1.49 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.70', '4.72'] ['1.44', '1.43'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.06', '0.43'] ['2.49', '-3.14'] ['120.14', '110.66'] Pass GSH -882465 361 5X6E__N__GSH 0.848 0.324 112.39 1.0 20.0 1.0 N 301.0 N 4.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 159.04;158.5;157.97;149.22;163.08;174.21;167.78;178.7;138.53;133.71;141.04;137.58;134.31;87.53;92.28;103.42;105.01;79.52;84.11;62.86;87.53;113.42;112.71;102.64;114.89;110.57;119.79;127.25;126.19;132.55;130.8;129.13;109.81;92.73;107.22;93.69;99.58;100.42;88.32;94.1;108.57;93.07;90.22;87.71;87.98;93.33;96.67;90.82;96.28;98.47;110.37;88.68;95.94;73.17;84.63;94.11;79.47;84.34;94.09;92.44;102.19;84.56;76.27;86.22;99.01;81.67;85.66;78.3;74.47;98.49;95.35;101.38;103.53;81.36;92.05;100.86;101.47;83.9;70.94;78.62;94.79;77.34;70.9;91.37;93.38;81.81;84.58;89.54;91.17;81.11;81.04;85.93;93.82;84.24;93.7;89.35;90.84;99.25;94.58;87.11;101.0;97.74;94.94;102.09;94.69;96.0;91.41;88.57;98.13;102.13;88.05;91.22;89.57;91.48;83.98;82.21;85.22;99.21;99.22;89.97;101.56;99.47;83.41;91.38;120.17;120.94;121.17;91.09;96.31;96.15;89.56;95.22;94.97;96.95;103.15;102.2;90.95;96.91;89.03;99.49;96.78;100.92;95.82;95.79;99.45;106.62;93.15;89.84;84.83;82.0;90.88;93.62;98.73;101.96;80.78;67.79;79.2;100.73;74.45;74.61;86.84;80.56;94.65;95.1;96.84;98.61;97.29;96.23;104.26;89.33;105.58;98.9;98.87;91.91;82.96;90.49;83.11;83.25;105.84;109.51;98.4;71.67;69.55;87.85;95.45;70.82;92.61;93.9;82.61;76.76;61.83;67.01;78.2;83.4;84.89;70.77;81.56;73.48;80.6;84.85;74.42;75.68;96.23;89.52;97.62;95.0;93.54;64.52;71.74;80.89;78.28;85.69;76.12;82.15;89.07;89.4;83.3;58.45;70.7;80.08;76.98;74.84;79.17;67.26;75.4;79.77;98.94;75.12;100.55;62.58;76.39;72.02;61.05;87.22;77.28;81.81;60.81;73.58;78.69;89.77;107.89;60.82;65.46;69.35;73.44;74.51;77.11;69.42;66.16;68.76;72.39;68.0;73.35;78.06;81.76;90.66;89.12;86.31;83.69;80.7;89.48;88.67;87.72;99.69;78.66;67.74;85.14;97.37;92.18;95.45;93.13;91.26;99.26;86.5;88.95;89.92;97.76;93.9;86.91;83.74;89.59;84.74;83.3;79.78;80.71;86.91;89.53;94.77;99.15;84.78;100.71;101.69;97.04;85.72;80.37;85.29;100.99;92.31;93.98;97.61;94.08;97.39;101.85;111.2;97.03;97.08;114.73;100.2;105.72;110.0;124.16;111.53;110.85;110.81;111.63;112.87;109.38;111.94;116.62;119.51;117.23;123.5;136.86;105.88;118.45;123.11;91.42;95.69;86.35;91.35;100.45;89.48;82.66;90.27;74.4;75.23;77.99;77.69;83.08;88.12;75.77;88.68;79.82;83.36;84.78;80.86;86.56;92.84;82.48;89.75;79.41;79.86;86.51;93.73;93.67;79.83;79.47;80.02;98.16;78.68;73.94;93.13;77.87;82.14;81.34;73.9;81.95;76.14;82.12;95.67;79.94;71.16;94.44;83.87;87.14;92.68;122.83;84.11;84.8;94.69;99.5;76.42;81.82;89.5;93.7;91.93;97.88;102.14;116.45;91.55;96.28;99.62;114.75;90.74;115.53;92.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;13;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;13;8;9;10;10;10;8;7;13;7;10;5;10;9;9;9;8;8;13;9;7;9;15;12;6;7;8;6;8 8;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;7;7;12;8;6;8;14;11;5;6;7;5;7 8;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;7;7;12;8;6;8;14;11;5;6;7;5;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_B:ASN.2-.;5X6E_B:ALA.5-.;5X6E_B:LEU.41-.;5X6E_B:TYR.42-.;5X6E_B:GLY.44-.;5X6E_B:ILE.45-.;5X6E_B:THR.46-.;5X6E_B:LYS.47-.;5X6E_B:LEU.48-.;5X6E_B:ASN.59-.;5X6E_B:LEU.60-.;5X6E_B:GLN.61-.;5X6E_B:TYR.62-.;5X6E_B:TYR.63-.;5X6E_B:LYS.64-.;5X6E_B:GLY.65-.;5X6E_B:ALA.66-.;5X6E_B:PHE.67-.;5X6E_B:VAL.68-.;5X6E_B:ILE.69-.;5X6E_B:TYR.115-.;5X6E_B:THR.119-.;5X6E_B:LEU.120-.;5X6E_B:GLN.121-.;5X6E_B:LYS.122-.;5X6E_B:GLN.123-.;5X6E_B:VAL.124-.;5X6E_B:SER.125-.;5X6E_B:TYR.126-.;5X6E_B:SER.127-.;5X6E_B:LYS.130-.;5X6E_B:GLY.145-.;5X6E_B:GLN.146-.;5X6E_B:LEU.148-.;5X6E_B:ILE.149-.;5X6E_B:LEU.150-.;5X6E_B:THR.151-.;5X6E_B:VAL.153-.;5X6E_B:TYR.154-.;5X6E_B:LEU.166-.;5X6E_B:SER.177-.;5X6E_B:LEU.221-.;5X6E_B:TRP.224-.;5X6E_B:PHE.225-.;5X6E_B:ALA.228-.;5X6E_B:CYS.229-.;5X6E_B:PRO.230-.;5X6E_B:ALA.231-.;5X6E_B:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False N . 4.0 20.0 20.0 0.0 False 100.66;108.22;104.65;107.91;95.19;114.97;116.87;114.43;111.73;103.35;93.41;108.29;113.83;102.04;144.19;111.81;115.34;124.98;142.71;113.29 100.65999603271484;108.2199935913086;104.6500015258789;107.91000366210938;95.18999481201172;114.97000122070312;116.87000274658203;114.43000030517578;111.72999572753906;103.35000610351562;93.41000366210938;108.28999328613281;113.83000183105469;102.04000091552734;144.19000244140625;111.81000518798828;115.34000396728516;124.9800033569336;142.70999145507812;113.28999328613281 99.2199935913086;99.2199935913086;96.9900016784668;96.91000366210938;96.91000366210938;97.38999938964844;96.95000457763672;95.2199935913086;95.07999801635742;93.28000259399414;91.44500350952148;93.1500015258789;93.77499771118164;89.56999969482422;89.45999908447266;92.65499877929688;93.68499755859375;91.4800033569336;91.41999816894531;90.21499633789062 False 20.0 20.0 0.0 0.4340031147003174 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False False 5X6E_GSH_N 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__1__1.B__1.N 5x6e 1 artifact 22 11 1.B N 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.B N 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.N N 4 5x6e__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 17.215450000000004;-12.8192;-18.159650000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 11 1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:hydrophobic_contacts;1.B_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B N 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.B N 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.B_146_144;1.B_122_120;1.B_130_128;1.B_126_124;1.B_67_65;1.B_62_60;1.B_61_59;1.B_64_62 1.B_60_58;1.B_61_59;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_119_117;1.B_122_120;1.B_123_121;1.B_126_124;1.B_130_128;1.B_146_144;1.B_149_147;1.B_150_148;1.B_153_151;1.B_154_152;1.B_224_222;1.B_225_223;1.B_229_227;1.B_232_230 15.0 2.19 12.0 1.46 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.04', '4.82', '4.86'] ['1.42', '1.44', '1.44'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['372', '471', '34'] ['113.04', '115.83', '114.19'] ['2.23', '1.73', '1.12'] ['0.13', '0.02', '0.46'] ['-2.23', '2.51', '-2.35'] ['108.06', '120.18', '111.55'] ['O31'] ['2.21'] ['0.41'] ['650'] Fail GSH -882466 362 5X6E__O__GSH 0.848 0.268 108.26 1.0 20.0 1.0 A 301.0 O 4.0 . True 0.115;0.22;0.289;0.323;0.196;0.362;0.306;0.271;0.312;0.186;0.243;0.294;0.22;0.189;0.248;0.369;0.372;0.351;0.285;0.266;0.274;0.291;0.295;0.224;0.311;0.178;0.256;0.195;0.176;0.147;0.273;0.163;0.196;0.414;0.298;0.284;0.346;0.277;0.441;0.312;0.328;0.141;0.239;0.218;0.259;0.226;0.163;0.196;0.237;0.198 -0.983;0.449;0.897;1.627;0.265;1.838;1.664;1.067;1.176;-0.299;0.582;1.248;-0.237;0.183;0.796;1.919;2.077;1.703;0.895;0.882;0.75;1.46;0.97;0.154;0.677;-0.395;0.651;0.232;-0.294;-0.409;0.295;-0.122;-0.18;2.414;1.054;0.836;2.208;1.026;2.926;1.484;1.37;-0.489;0.29;0.339;0.601;0.524;0.057;0.157;0.725;-0.129 0.936;0.958;0.957;0.847;0.909;0.951;0.953;0.952;0.957;0.931;0.938;0.935;0.887;0.775;0.942;0.937;0.946;0.956;0.961;0.95;0.894;0.951;0.962;0.941;0.941;0.915;0.955;0.961;0.949;0.962;0.923;0.925;0.945;0.972;0.962;0.957;0.948;0.894;0.858;0.814;0.95;0.962;0.965;0.934;0.965;0.935;0.894;0.877;0.904;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;13;5;9;8;9;9;10;13;13;10;5;6;12;8;9;9;13;10;8;9;10;10;10;8;7;13;7;10;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;8;12 8;5;8;12;4;8;7;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;7;11 8;5;8;12;4;8;7;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_E:ASN.2-.;5X6E_E:ALA.5-.;5X6E_E:LEU.41-.;5X6E_E:TYR.42-.;5X6E_E:GLY.44-.;5X6E_E:ILE.45-.;5X6E_E:THR.46-.;5X6E_E:ASN.59-.;5X6E_E:LEU.60-.;5X6E_E:GLN.61-.;5X6E_E:TYR.62-.;5X6E_E:TYR.63-.;5X6E_E:LYS.64-.;5X6E_E:GLY.65-.;5X6E_E:ALA.66-.;5X6E_E:PHE.67-.;5X6E_E:VAL.68-.;5X6E_E:ILE.69-.;5X6E_E:ILE.88-.;5X6E_E:TYR.115-.;5X6E_E:GLN.118-.;5X6E_E:THR.119-.;5X6E_E:LEU.120-.;5X6E_E:GLN.121-.;5X6E_E:LYS.122-.;5X6E_E:GLN.123-.;5X6E_E:VAL.124-.;5X6E_E:SER.125-.;5X6E_E:TYR.126-.;5X6E_E:SER.127-.;5X6E_E:LYS.130-.;5X6E_E:GLY.145-.;5X6E_E:GLN.146-.;5X6E_E:LEU.148-.;5X6E_E:ILE.149-.;5X6E_E:LEU.150-.;5X6E_E:THR.151-.;5X6E_E:TYR.152-.;5X6E_E:VAL.153-.;5X6E_E:TYR.154-.;5X6E_E:LEU.166-.;5X6E_E:SER.177-.;5X6E_E:LEU.221-.;5X6E_E:TRP.224-.;5X6E_E:PHE.225-.;5X6E_E:ALA.228-.;5X6E_E:CYS.229-.;5X6E_E:PRO.230-.;5X6E_E:THR.232-.;5X6E_F:PHE.131-. 0.0 0.0 0.0 0.0 0.0 False False O . 4.0 20.0 20.0 0.0 False 100.65;111.82;118.69;136.25;120.58;106.25;92.81;96.86;99.08;94.71;83.86;93.07;99.51;95.98;118.59;101.85;106.82;123.95;113.81;150.02 100.6500015258789;111.81999969482422;118.68999481201172;136.25;120.58000183105469;106.25;92.81000518798828;96.86000061035156;99.08000183105469;94.70999908447266;83.86000061035156;93.06999969482422;99.51000213623047;95.9800033569336;118.58999633789062;101.85000610351562;106.81999969482422;123.95000457763672;113.81000518798828;150.02000427246094 101.51000213623047;101.85000610351562;104.97000122070312;103.65999603271484;104.7699966430664;99.44000244140625;99.37000274658203;97.98999786376953;96.98500061035156;97.64500045776367;97.04999923706055;97.6500015258789;98.32999801635742;97.04999923706055;97.0;97.0;96.72000122070312;94.74499893188477;94.25;94.62999725341797 False 20.0 20.0 0.0 0.4521276950836181 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False True 5X6E_GSH_O 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__2__1.E__1.O 5x6e 2 artifact 24 11 1.E A 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.E A 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.O A 4 5x6e__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -2.2222;11.539800000000001;60.0157 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 1.E_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_154_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.E_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_67_type:hydrophobic_contacts;1.E_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E A 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.E A 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.E_66_64;1.E_154_152;1.E_122_120;1.E_130_128;1.E_126_124;1.E_64_62;1.E_62_60;1.E_67_65 1.E_2_0;1.E_60_58;1.E_61_59;1.E_62_60;1.E_63_61;1.E_64_62;1.E_65_63;1.E_66_64;1.E_67_65;1.E_115_113;1.E_119_117;1.E_122_120;1.E_123_121;1.E_126_124;1.E_130_128;1.E_146_144;1.E_149_147;1.E_150_148;1.E_153_151;1.E_154_152;1.E_177_175;1.E_224_222;1.E_225_223;1.E_229_227 15.0 2.18 12.0 1.47 15.0 ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.06', '4.76', '4.78'] ['1.42', '1.44', '1.44'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['372', '471', '34'] ['113.04', '115.83', '114.19'] ['2.23', '1.73', '1.12'] ['0.02', '0.11', '0.12'] ['-2.09', '2.58', '-2.66'] ['108.36', '120.31', '111.21'] ['O31', 'O11'] ['2.17', '2.34'] ['0.60', '0.55'] ['143', '220'] Pass GSH -882467 363 5X6E__P__GSH 0.864 0.35 121.43 1.0 20.0 1.0 B 301.0 P 4.0 . True 0.309;0.232;0.411;0.193;0.206;0.289;0.197;0.505;0.331;0.293;0.294;0.245;0.324;0.235;0.201;0.255;0.224;0.315;0.337;0.365;0.392;0.282;0.421;0.413;0.42;0.337;0.212;0.357;0.291;0.273;0.202;0.212;0.273;0.449;0.381;0.357;0.286;0.298;0.212;0.226;0.337;0.181;0.25;0.35;0.268;0.132;0.244;0.151 1.566;0.598;2.377;-0.072;0.382;0.944;0.181;2.624;1.407;1.356;0.958;0.404;1.641;0.477;-0.428;0.956;0.499;1.272;1.647;1.875;2.529;0.845;3.229;2.402;2.49;0.938;0.011;1.893;1.514;0.974;0.326;-0.317;0.738;2.839;2.071;1.722;1.392;1.301;0.109;0.359;1.479;0.045;0.787;1.691;1.043;-0.432;0.772;-0.445 0.717;0.918;0.97;0.812;0.912;0.952;0.919;0.911;0.971;0.923;0.956;0.916;0.919;0.843;0.816;0.844;0.923;0.944;0.971;0.981;0.841;0.9;0.957;0.955;0.958;0.912;0.947;0.951;0.955;0.968;0.966;0.96;0.97;0.96;0.972;0.955;0.97;0.969;0.956;0.95;0.942;0.941;0.955;0.929;0.952;0.946;0.955;0.89 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 152.39;149.89;146.57;132.92;145.47;159.75;164.19;151.07;159.98;150.89;159.23;153.9;141.4;93.85;109.0;117.34;117.91;104.26;106.8;101.52;111.69;127.58;129.64;133.44;143.64;130.04;138.94;139.96;148.95;139.29;149.19;144.08;141.79;147.9;135.54;116.32;129.57;107.26;99.73;99.21;113.38;95.22;96.78;104.82;106.26;102.61;99.73;100.92;104.98;103.42;108.07;98.23;100.77;93.32;100.39;101.52;78.2;94.02;94.82;99.89;109.23;81.35;77.17;86.76;98.09;87.42;87.55;77.95;91.78;63.47;83.94;95.13;89.96;86.46;96.38;104.76;98.81;90.11;91.12;99.92;114.03;87.5;97.38;97.11;94.82;76.42;96.37;99.62;108.9;96.37;96.31;105.32;109.2;105.05;97.96;97.65;98.61;109.85;104.53;106.84;102.98;113.31;101.87;107.82;99.78;92.65;102.22;106.04;105.24;103.42;99.31;97.43;101.66;106.18;109.15;99.5;100.66;96.13;100.79;96.11;109.6;120.48;86.49;99.93;73.32;93.89;83.47;109.33;124.31;123.36;112.29;119.72;116.11;120.16;119.91;123.54;109.34;102.98;90.16;99.62;105.29;108.9;114.38;103.13;110.28;115.14;105.77;89.43;89.67;94.75;105.59;91.35;90.1;86.03;83.07;81.33;93.06;102.04;84.96;80.45;78.36;83.29;130.9;125.16;118.94;120.64;116.28;128.91;134.45;122.29;133.92;118.32;124.28;118.19;93.16;109.53;111.22;114.3;121.79;132.59;129.37;130.84;136.57;111.17;109.77;102.88;107.58;115.91;120.0;109.13;99.3;107.69;109.48;106.8;93.99;105.85;112.85;91.74;112.51;101.72;102.82;99.41;103.56;107.51;98.48;100.03;87.69;107.05;102.3;93.27;98.43;106.56;109.51;115.81;114.42;113.57;79.58;97.81;84.36;80.26;103.06;95.72;112.97;123.45;117.21;88.54;76.03;71.33;74.37;87.13;86.96;101.1;79.42;88.22;92.16;95.56;89.57;92.67;92.96;90.62;76.39;71.05;91.11;87.64;87.1;85.4;88.72;96.31;94.18;105.09;63.72;77.95;87.2;88.9;81.89;74.44;84.18;88.92;89.74;94.73;86.22;85.57;92.81;90.71;88.34;91.74;83.9;87.44;95.42;96.09;99.06;104.93;102.3;104.81;86.82;73.22;70.72;74.52;94.04;87.72;80.02;64.44;67.5;74.15;92.93;94.49;87.58;63.61;92.79;65.19;96.14;87.58;93.34;99.14;89.92;96.88;89.25;99.68;84.95;84.76;92.52;103.91;83.65;78.35;80.82;87.15;90.5;89.82;109.31;91.78;85.35;89.91;89.39;86.47;91.64;92.04;95.58;88.74;94.45;96.81;90.23;88.11;87.67;95.08;96.08;96.64;105.92;103.53;83.56;95.54;98.37;97.31;92.78;96.9;99.41;99.97;114.51;137.63;152.98;151.58;133.33;142.62;156.73;144.67;87.5;95.64;95.87;96.7;105.63;87.57;86.24;88.71;98.88;103.7;93.28;96.94;96.52;92.36;90.72;91.34;93.86;94.07;93.38;92.43;91.72;92.44;98.01;102.33;84.67;96.83;102.06;91.05;104.02;78.83;91.93;109.99;109.17;112.35;111.23;101.6;113.68;104.78;101.75;99.43;103.91;115.03;105.55;97.23;101.47;100.92;92.16;103.35;109.28;108.86;106.02;106.88;111.41;98.61;99.58;106.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;13;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;13;10;8;9;10;10;10;8;7;13;7;10;10;9;9;9;8;13;8;13;9;7;15;12;6;7;8;8 8;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;9;8;8;8;7;12;7;12;8;6;14;11;5;6;7;7 8;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;9;8;8;8;7;12;7;12;8;6;14;11;5;6;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_F:ASN.2-.;5X6E_F:ALA.5-.;5X6E_F:LEU.41-.;5X6E_F:TYR.42-.;5X6E_F:GLY.44-.;5X6E_F:ILE.45-.;5X6E_F:THR.46-.;5X6E_F:LYS.47-.;5X6E_F:LEU.48-.;5X6E_F:ASN.59-.;5X6E_F:LEU.60-.;5X6E_F:GLN.61-.;5X6E_F:TYR.62-.;5X6E_F:TYR.63-.;5X6E_F:LYS.64-.;5X6E_F:GLY.65-.;5X6E_F:ALA.66-.;5X6E_F:PHE.67-.;5X6E_F:VAL.68-.;5X6E_F:ILE.69-.;5X6E_F:TYR.115-.;5X6E_F:GLN.118-.;5X6E_F:THR.119-.;5X6E_F:LEU.120-.;5X6E_F:GLN.121-.;5X6E_F:LYS.122-.;5X6E_F:GLN.123-.;5X6E_F:VAL.124-.;5X6E_F:SER.125-.;5X6E_F:TYR.126-.;5X6E_F:SER.127-.;5X6E_F:LYS.130-.;5X6E_F:GLN.146-.;5X6E_F:LEU.148-.;5X6E_F:ILE.149-.;5X6E_F:LEU.150-.;5X6E_F:THR.151-.;5X6E_F:TYR.152-.;5X6E_F:VAL.153-.;5X6E_F:TYR.154-.;5X6E_F:LEU.166-.;5X6E_F:SER.177-.;5X6E_F:TRP.224-.;5X6E_F:PHE.225-.;5X6E_F:ALA.228-.;5X6E_F:CYS.229-.;5X6E_F:PRO.230-.;5X6E_F:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False P . 4.0 20.0 20.0 0.0 False 125.54;135.38;127.43;123.51;136.32;123.55;121.2;116.96;111.6;116.78;95.9;97.38;109.68;106.0;176.01;111.25;113.1;123.26;137.39;120.35 125.54000091552734;135.3800048828125;127.43000030517578;123.51000213623047;136.32000732421875;123.55000305175781;121.19999694824219;116.95999908447266;111.5999984741211;116.77999877929688;95.9000015258789;97.3800048828125;109.68000030517578;106.0;176.00999450683594;111.25;113.0999984741211;123.25999450683594;137.38999938964844;120.35000610351562 112.28999328613281;110.27999877929688;111.25;112.28999328613281;109.55500030517578;106.0;109.01499938964844;105.06999969482422;104.9800033569336;103.66500091552734;102.30000305175781;99.77499771118164;98.4000015258789;101.5999984741211;101.93999481201172;99.68000030517578;97.95999908447266;97.54000091552734;97.34500503540039;97.80500030517578 False 20.0 20.0 0.0 0.4180812835693359 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False False 5X6E_GSH_P 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__2__1.F__1.P 5x6e 2 artifact 23 8 1.F B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.F B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.P B 4 5x6e__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 2.8939500000000002;-7.587500000000001;44.816449999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 23 8 1.F_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.F_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_67_type:hydrophobic_contacts;1.F_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.F B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.F_122_120;1.F_130_128;1.F_126_124;1.F_67_65;1.F_62_60;1.F_64_62 1.F_2_0;1.F_60_58;1.F_61_59;1.F_62_60;1.F_63_61;1.F_64_62;1.F_65_63;1.F_66_64;1.F_67_65;1.F_119_117;1.F_122_120;1.F_123_121;1.F_126_124;1.F_130_128;1.F_146_144;1.F_149_147;1.F_150_148;1.F_153_151;1.F_154_152;1.F_224_222;1.F_225_223;1.F_229_227;1.F_232_230 15.0 2.18 12.0 1.85 15.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '2242', '117', '116'] ['55.62', '60.13', '36.42', '69.85'] ['44.45', '27.46', '8.90', '25.13'] ['2.75', '0.00', '19.45', '21.69'] ['4.76', '4.82', '0.00', '0.00'] ['37.72', '102.47', '-99.96', '143.52'] ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.08', '4.65', '4.76'] ['1.42', '1.44', '1.44'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '471', '366', '34', '302'] ['113.04', '115.83', '116.54', '114.19', '122.34'] ['2.23', '1.73', '2.02', '1.12', '1.44'] ['0.02', '0.11', '0.00', '0.97', '0.13'] ['-2.04', '2.58', '2.34', '-3.62', '-2.57'] ['108.48', '120.31', '121.26', '110.12', '118.65'] Fail GSH -882468 364 5X6E__Q__GSH 0.866 0.319 121.71 1.0 20.0 1.0 E 301.0 Q 4.0 . True 0.247;0.281;0.285;0.278;0.354;0.186;0.333;0.271;0.234;0.311;0.324;0.309;0.362;0.245;0.369;0.185;0.24;0.317;0.38;0.392;0.409;0.313;0.244;0.403;0.281;0.236;0.32;0.23;0.156;0.279;0.236;0.308;0.283;0.277;0.226;0.381;0.191;0.212;0.273;0.245;0.229;0.296;0.238;0.296;0.227;0.212;0.298 0.752;0.833;1.254;0.763;2.033;0.148;1.483;1.188;-0.096;1.593;1.322;1.167;2.137;0.608;1.259;0.136;0.697;1.296;2.176;2.206;2.752;1.215;0.82;2.28;0.833;-0.076;1.298;0.331;-0.288;1.052;0.78;0.647;1.283;0.785;0.172;2.013;-0.149;0.176;0.703;0.9;0.493;1.044;0.672;2.155;0.554;0.385;1.068 0.82;0.83;0.914;0.961;0.901;0.907;0.973;0.943;0.938;0.943;0.968;0.899;0.941;0.952;0.948;0.889;0.919;0.947;0.932;0.971;0.911;0.942;0.937;0.971;0.943;0.929;0.954;0.971;0.955;0.952;0.921;0.953;0.916;0.917;0.973;0.975;0.935;0.948;0.938;0.966;0.928;0.934;0.924;0.67;0.902;0.905;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 145.7;148.1;156.34;154.94;145.99;147.59;151.09;143.46;167.65;172.2;174.62;180.03;179.76;192.69;203.13;204.34;208.53;159.2;144.69;145.93;139.59;139.71;104.56;84.64;98.34;110.31;72.13;82.9;103.18;88.05;98.74;112.98;116.11;116.68;110.05;130.51;131.01;131.22;131.63;141.83;140.48;141.85;87.22;96.9;92.44;99.14;91.36;80.8;82.64;92.16;74.76;92.9;78.19;85.22;89.19;79.92;83.95;92.8;89.12;102.5;92.33;81.97;91.85;91.49;93.86;99.65;81.53;89.63;95.26;105.02;80.5;77.66;96.05;112.31;94.13;108.75;113.53;105.21;99.57;78.04;76.09;98.92;63.42;82.73;95.8;94.07;76.65;81.71;85.73;96.0;80.75;95.99;97.7;104.29;106.1;73.06;96.48;90.75;105.35;102.83;96.15;94.54;90.7;97.8;99.55;105.05;99.38;89.22;85.61;88.31;97.73;92.48;87.09;79.54;87.99;74.08;88.14;79.6;72.01;87.38;92.3;91.38;111.13;97.59;104.09;116.43;128.34;140.3;97.36;98.08;99.31;95.58;104.83;102.55;103.6;108.43;87.85;99.8;90.86;91.11;90.67;85.19;97.19;108.79;88.93;105.29;86.59;103.7;79.06;89.57;88.74;80.27;74.82;90.07;100.04;78.53;64.79;74.34;90.5;57.76;70.27;61.69;75.08;113.85;123.17;116.32;120.83;125.12;122.88;119.38;141.05;114.0;144.26;119.79;119.18;112.01;114.42;115.08;120.28;124.09;133.82;142.89;139.15;145.69;109.93;119.63;112.1;103.31;112.18;103.49;118.48;111.59;110.91;103.4;102.16;102.86;110.6;107.59;108.58;106.66;101.28;99.42;95.46;106.75;109.01;120.87;114.56;113.0;100.11;105.68;99.8;93.8;106.02;112.36;117.67;115.9;124.56;90.64;93.46;96.97;97.25;100.26;101.57;92.62;92.04;90.37;100.5;90.32;86.31;86.55;86.77;79.94;96.34;69.95;91.12;93.71;100.03;94.86;74.02;94.91;86.19;79.92;77.79;99.86;93.43;82.36;90.91;87.8;95.85;105.71;110.19;79.12;81.73;92.28;92.37;95.21;88.06;94.96;85.25;82.3;83.22;98.48;100.96;92.38;102.96;73.73;90.03;95.15;98.54;86.87;103.14;91.62;91.13;83.72;79.24;80.91;95.47;109.11;104.16;81.09;91.87;100.12;105.44;90.52;88.71;94.86;93.65;89.31;88.52;97.8;104.32;99.09;94.21;63.31;82.02;118.3;114.66;120.62;129.66;107.28;105.97;112.73;114.69;111.8;121.51;126.0;100.92;108.91;106.18;106.41;96.26;102.71;99.64;108.91;114.48;118.57;127.05;130.99;102.83;93.34;84.89;86.74;103.5;96.44;103.88;109.54;101.37;88.4;104.67;102.89;113.94;116.05;105.93;109.73;103.24;115.43;107.31;114.74;107.82;111.82;103.54;111.99;109.04;113.1;117.44;117.03;112.59;113.72;109.19;121.58;113.24;103.07;108.04;120.79;118.47;116.73;116.7;113.6;117.93;138.93;136.1;139.02;137.45;161.42;136.5;132.0;138.04;145.99;128.29;137.07;134.6;132.31;133.73;134.03;139.29;129.7;145.75;105.9;66.83;82.54;89.5;90.5;84.53;90.92;94.32;92.47;100.57;103.24;108.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;6;9;13;5;9;8;10;9;9;10;13;13;10;5;6;12;8;9;13;10;8;9;10;10;10;8;7;13;7;10;5;10;9;9;8;13;9;7;15;12;6;7;8;8;12 8;9;5;8;12;4;8;7;9;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;7;12;8;6;14;11;5;6;7;7;11 8;9;5;8;12;4;8;7;9;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;7;12;8;6;14;11;5;6;7;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_I:ASN.2-.;5X6E_I:GLN.4-.;5X6E_I:ALA.5-.;5X6E_I:LEU.41-.;5X6E_I:TYR.42-.;5X6E_I:GLY.44-.;5X6E_I:ILE.45-.;5X6E_I:THR.46-.;5X6E_I:LYS.47-.;5X6E_I:ASN.59-.;5X6E_I:LEU.60-.;5X6E_I:GLN.61-.;5X6E_I:TYR.62-.;5X6E_I:TYR.63-.;5X6E_I:LYS.64-.;5X6E_I:GLY.65-.;5X6E_I:ALA.66-.;5X6E_I:PHE.67-.;5X6E_I:VAL.68-.;5X6E_I:ILE.69-.;5X6E_I:TYR.115-.;5X6E_I:GLN.118-.;5X6E_I:THR.119-.;5X6E_I:LEU.120-.;5X6E_I:GLN.121-.;5X6E_I:LYS.122-.;5X6E_I:GLN.123-.;5X6E_I:VAL.124-.;5X6E_I:SER.125-.;5X6E_I:TYR.126-.;5X6E_I:SER.127-.;5X6E_I:LYS.130-.;5X6E_I:GLY.145-.;5X6E_I:GLN.146-.;5X6E_I:ILE.149-.;5X6E_I:LEU.150-.;5X6E_I:VAL.153-.;5X6E_I:TYR.154-.;5X6E_I:LEU.166-.;5X6E_I:SER.177-.;5X6E_I:TRP.224-.;5X6E_I:PHE.225-.;5X6E_I:ALA.228-.;5X6E_I:CYS.229-.;5X6E_I:PRO.230-.;5X6E_I:THR.232-.;5X6E_J:PHE.131-. 0.0 0.0 0.0 0.0 0.0 False False Q . 4.0 20.0 20.0 0.0 False 108.59;127.13;120.27;102.24;124.09;119.36;98.0;103.07;101.86;124.98;113.09;113.79;114.75;120.07;230.81;113.87;112.45;115.6;112.28;157.97 108.58999633789062;127.12999725341797;120.2699966430664;102.23999786376953;124.08999633789062;119.36000061035156;98.0;103.06999969482422;101.86000061035156;124.9800033569336;113.08999633789062;113.78999328613281;114.75;120.06999969482422;230.80999755859375;113.87000274658203;112.45000457763672;115.5999984741211;112.27999877929688;157.97000122070312 105.59499740600586;108.68999481201172;111.4749984741211;112.27000045776367;111.90499877929688;106.0199966430664;103.8949966430664;99.80000305175781;97.6449966430664;102.53499984741211;101.86000061035156;99.83000183105469;103.8949966430664;99.86000061035156;99.80000305175781;97.86499786376953;99.00499725341797;97.58999633789062;96.07500076293945;97.03499984741211 False 20.0 20.0 0.0 0.4566774368286133 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False False 5X6E_GSH_Q 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__3__1.I__1.Q 5x6e 3 artifact 21 10 1.I E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.I E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.Q E 4 5x6e__3__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 -1.73835;-47.381600000000006;80.01285 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 10 1.I_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.I_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.I_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.I_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.I_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.I_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.I_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.I_67_type:hydrophobic_contacts;1.I_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.I E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.I E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.I_66_64;1.I_61_59;1.I_122_120;1.I_130_128;1.I_64_62;1.I_146_144;1.I_62_60;1.I_67_65 1.I_60_58;1.I_61_59;1.I_62_60;1.I_63_61;1.I_64_62;1.I_65_63;1.I_66_64;1.I_67_65;1.I_119_117;1.I_122_120;1.I_123_121;1.I_126_124;1.I_130_128;1.I_146_144;1.I_149_147;1.I_150_148;1.I_153_151;1.I_154_152;1.I_224_222;1.I_225_223;1.I_229_227 15.0 2.17 12.0 1.55 15.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['42', '2242', '2112'] ['58.85', '61.71', '62.10'] ['44.45', '27.78', '28.44'] ['5.98', '0.20', '0.05'] ['2.38', '4.55', '4.69'] ['34.48', '104.27', '-75.61'] ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.03', '4.73', '4.82'] ['1.42', '1.44', '1.44'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.16', '0.46'] ['2.37', '-3.17'] ['119.95', '110.63'] ['O11'] ['2.37'] ['0.57'] ['176'] Fail GSH -882469 365 5X6E__R__GSH 0.818 0.415 113.97 1.0 20.0 1.0 F 301.0 R 4.0 . True 0.169;0.202;0.191;0.355;0.327;0.178;0.317;0.177;0.405;0.262;0.171;0.286;0.244;0.295;0.306;0.339;0.267;0.135;0.361;0.309;0.337;0.226;0.229;0.263;0.276;0.301;0.247;0.271;0.332;0.245;0.197;0.114;0.276;0.173;0.404;0.399;0.348;0.481;0.231;0.349;0.32;0.163;0.261;0.189;0.398;0.224;0.225;0.211;0.176;0.384;0.201 -0.273;-0.108;0.09;1.698;1.68;0.054;1.287;-0.091;1.62;0.569;-0.247;0.86;0.392;1.261;1.405;0.958;1.096;-0.603;1.823;1.303;1.532;0.359;0.213;1.079;0.739;1.072;0.034;0.714;1.585;0.9;-0.02;-0.849;0.325;-0.454;2.353;2.232;2.235;3.693;0.343;1.967;1.273;-0.195;0.557;-0.067;2.266;0.499;1.035;0.35;-0.095;2.725;0.101 0.888;0.827;0.941;0.957;0.936;0.93;0.971;0.949;0.955;0.956;0.879;0.961;0.925;0.926;0.953;0.93;0.803;0.948;0.959;0.977;0.97;0.897;0.897;0.95;0.951;0.957;0.97;0.962;0.978;0.956;0.947;0.959;0.928;0.946;0.951;0.944;0.938;0.895;0.95;0.879;0.926;0.955;0.964;0.948;0.932;0.938;0.921;0.858;0.908;0.824;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;6;9;13;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;13;10;8;9;10;10;10;8;7;13;7;10;10;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8;15 8;9;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;9;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;14 8;9;5;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;9;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5X6E_J:ASN.2-.;5X6E_J:GLN.4-.;5X6E_J:ALA.5-.;5X6E_J:LEU.41-.;5X6E_J:TYR.42-.;5X6E_J:GLY.44-.;5X6E_J:ILE.45-.;5X6E_J:THR.46-.;5X6E_J:LYS.47-.;5X6E_J:LEU.48-.;5X6E_J:ASN.59-.;5X6E_J:LEU.60-.;5X6E_J:GLN.61-.;5X6E_J:TYR.62-.;5X6E_J:TYR.63-.;5X6E_J:LYS.64-.;5X6E_J:GLY.65-.;5X6E_J:ALA.66-.;5X6E_J:PHE.67-.;5X6E_J:VAL.68-.;5X6E_J:ILE.69-.;5X6E_J:TYR.115-.;5X6E_J:GLN.118-.;5X6E_J:THR.119-.;5X6E_J:LEU.120-.;5X6E_J:GLN.121-.;5X6E_J:LYS.122-.;5X6E_J:GLN.123-.;5X6E_J:VAL.124-.;5X6E_J:SER.125-.;5X6E_J:TYR.126-.;5X6E_J:SER.127-.;5X6E_J:LYS.130-.;5X6E_J:GLN.146-.;5X6E_J:ILE.149-.;5X6E_J:LEU.150-.;5X6E_J:THR.151-.;5X6E_J:TYR.152-.;5X6E_J:VAL.153-.;5X6E_J:TYR.154-.;5X6E_J:LEU.166-.;5X6E_J:SER.177-.;5X6E_J:LEU.221-.;5X6E_J:TRP.224-.;5X6E_J:PHE.225-.;5X6E_J:ALA.228-.;5X6E_J:CYS.229-.;5X6E_J:PRO.230-.;5X6E_J:ALA.231-.;5X6E_J:THR.232-.;5X6E_J:TRP.233-. 0.0 0.0 0.0 0.0 0.0 False False R . 4.0 20.0 20.0 0.0 False 101.27;126.64;137.58;117.33;146.47;116.26;112.96;114.33;108.73;123.41;97.94;90.69;102.7;93.33;110.27;83.46;92.08;127.26;176.34;100.45 101.2699966430664;126.63999938964844;137.5800018310547;117.33000183105469;146.47000122070312;116.25999450683594;112.95999908447266;114.33000183105469;108.72999572753906;123.41000366210938;97.94000244140625;90.68999481201172;102.69999694824219;93.33000183105469;110.2699966430664;83.45999908447266;92.08000183105469;127.25999450683594;176.33999633789062;100.45000457763672 104.39999771118164;106.36499786376953;105.61000061035156;103.52999877929688;109.95999908447266;102.69999694824219;99.48999786376953;95.85499954223633;98.81000518798828;95.22999572753906;95.18999481201172;99.62999725341797;101.63999938964844;92.68000030517578;90.18999862670898;99.62999725341797;99.22000122070312;97.86499786376953;98.45999908447266;96.05000305175781 False 20.0 20.0 0.0 0.4948475360870361 2.793994903564453 2.99 0.3 0.25 24.34 4.56 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.59 11.52 15154.0 2.673468357709776 114.36218457463016 108.20499801635742 2.99 2.99 5X6E True 0.0499999999999999 False False 5X6E_GSH_R 5x6e 2017-02-21 tetrameric X-RAY DIFFRACTION DNA BINDING PROTEIN/DNA 2.99 5x6e__3__1.J__1.R 5x6e 3 artifact 22 10 1.J F 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.J F 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.R F 4 5x6e__3__1.R 1 R GSH SMALLMOLECULE cofactor 11 -13.71765;-30.4817;66.14675000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 10 1.J_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.J_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.J_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.J_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.J_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.J_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.J_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.J_67_type:hydrophobic_contacts;1.J_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.J F 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.J F 1 237 CATH__2.60.120.10,CATH__1.10.10.10,SCOP2B__8017649,SCOP2B__8017652,UniProt__P22262 1.J_146_144;1.J_66_64;1.J_122_120;1.J_130_128;1.J_126_124;1.J_67_65;1.J_62_60;1.J_64_62 1.J_60_58;1.J_61_59;1.J_62_60;1.J_63_61;1.J_64_62;1.J_65_63;1.J_66_64;1.J_67_65;1.J_119_117;1.J_122_120;1.J_123_121;1.J_126_124;1.J_130_128;1.J_146_144;1.J_149_147;1.J_150_148;1.J_153_151;1.J_154_152;1.J_224_222;1.J_225_223;1.J_229_227;1.J_232_230 15.0 2.18 12.0 1.44 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['69.85'] ['53.57'] ['3.95'] ['5.00'] ['-44.65'] ['CA1,N1', 'CD1,N2', 'C2,N3'] ['21', '1901', '1637'] ['1.47', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['-2.01', '4.67', '4.84'] ['1.42', '1.44', '1.44'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.07', '0.38'] ['2.48', '-3.10'] ['120.13', '110.71'] ['HB22'] ['1.81'] ['0.45'] ['455'] Fail GSH -900352 64 6SPV__B__GSH 0.789 0.274 91.44 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.14;0.131;0.132;0.128;0.127;0.146;0.157;0.145;0.116;0.148;0.142;0.131;0.123;0.123;0.139;0.143 0.471;-0.342;-0.329;-0.002;-0.03;0.531;0.671;0.254;-0.546;0.49;0.145;-0.242;-0.36;-0.111;0.45;0.389 0.965;0.96;0.969;0.957;0.94;0.953;0.982;0.954;0.939;0.982;0.933;0.941;0.967;0.978;0.957;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.721;46.438;42.914;42.334;48.794;52.737;56.023;53.281;59.566;57.348;59.827;64.329;40.883;40.488;40.206;39.744;40.399;40.957;42.605;43.464;42.504;39.628;39.898;39.873;40.245;40.079;40.489;42.207;42.351;42.142;40.063;39.099;40.19;38.367;39.274;39.513;40.322;39.895;45.511;47.839;47.969;49.462;49.121;49.337;50.948;51.843;45.566;46.202;44.807;42.973;45.953;47.979;47.867;50.35;50.422;52.634;52.853;44.858;44.087;46.043;47.662;45.702;45.635;45.219;44.645;46.615;48.601;47.89;47.42;47.032;44.178;48.014;51.131;53.386;54.441;56.095;56.973;58.339;57.791;59.025;57.615;52.364;54.609;53.186;50.152;55.801;58.476;56.958;54.862;54.262;54.698;56.789;56.761;57.652;56.201;59.029;57.529;60.19;64.748;65.587;60.471;57.375;59.471;61.565;64.592;65.459;66.603;42.154;41.728;40.883;42.988;42.294;43.224;44.692;46.083;47.636;47.655;48.197;39.968;39.119;39.802;40.293;39.102;39.584;39.299;40.475;40.202;41.056;41.069;41.385;42.323;43.69;44.157;45.583;45.598;47.865;47.556;49.366;40.36;40.281;42.048;42.401;39.294;38.738;38.412 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;10;9;9;12;8;9;10;8;9;12;12;9;13;8 12;9;9;8;8;11;7;8;9;7;8;11;11;8;12;7 12;9;9;8;8;11;7;8;9;7;8;11;11;8;12;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SPV_A:TYR.11-.;6SPV_A:GLU.12-.;6SPV_A:GLU.13-.;6SPV_A:ILE.14-.;6SPV_A:LEU.66-.;6SPV_A:PHE.67-.;6SPV_A:VAL.68-.;6SPV_A:ASN.69-.;6SPV_A:GLU.70-.;6SPV_A:VAL.71-.;6SPV_A:ASP.72-.;6SPV_A:ARG.74-.;6SPV_A:ARG.93-.;6SPV_A:LEU.94-.;6SPV_A:TYR.95-.;6SPV_A:VAL.96-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 95.706;92.872;95.315;95.991;98.162;88.352;84.698;86.628;86.067;87.821;84.293;84.92;77.265;87.882;97.622;91.277;95.157;98.667;97.358;102.774 95.70599365234375;92.87200164794922;95.31500244140625;95.99099731445312;98.16199493408203;88.35200500488281;84.697998046875;86.62799835205078;86.06700134277344;87.82099914550781;84.2929916381836;84.91999816894531;77.2649917602539;87.88200378417969;97.62199401855469;91.2770004272461;95.1570053100586;98.66699981689453;97.3580093383789;102.77399444580078 84.80899810791016;86.06700134277344;86.06700134277344;84.80899810791016;86.34749984741211;84.697998046875;59.6879997253418;49.08000183105469;47.8650016784668;50.38599967956543;49.12099838256836;49.36600112915039;50.776498794555664;50.948001861572266;63.07849884033203;47.86600112915039;47.658498764038086;47.87849998474121;51.17449760437012;47.934499740600586 False 20.0 20.0 0.0 0.1369416713714599 0.1470117568969726 2.04 0.26 0.22 8.18 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.39 2.65 1554.0 1.4444535891734018 64.55035405559592 61.98500442504883 2.04 2.04 2.8 6SPV True 0.04 False False 6SPV_GSH_B 6spv 2019-09-02 monomeric X-RAY DIFFRACTION STRUCTURAL PROTEIN 6.5 2.04 6spv__1__1.A__1.B 6spv 1 artifact 6 2 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-1,UniProt__P78352-3,UniProt__P78352-2 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-1,UniProt__P78352-3,UniProt__P78352-2 1.B A 2 6spv__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 28.947750000000003;32.3457;-4.793 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 2 6 2 1.A_70_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_93_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-1,UniProt__P78352-3,UniProt__P78352-2 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-1,UniProt__P78352-3,UniProt__P78352-2 1.C A 3 1.A_70_64;1.A_93_87 1.A_13_7;1.A_67_61;1.A_69_63;1.A_70_64;1.A_93_87;1.A_95_89 15.0 0.32 12.0 0.92 15.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '3406', '3314', '117', '116'] ['58.62', '48.28', '47.42', '46.58', '70.49'] ['18.81', '23.05', '24.31', '18.57', '26.36'] ['7.56', '0.08', '0.29', '25.68', '20.28'] ['0.27', '2.85', '3.71', '0.00', '0.00'] ['136.04', '-115.34', '64.59', '-20.81', '-144.93'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.07'] ['-2.13'] ['108.27'] Fail GSH -902391 251 4BPM__B__GSH 0.956 0.119 47.34 1.0 20.0 1.0 A 1172.0 B 2.0 . True 0.189;0.099;0.135;0.14;0.171;0.226;0.216;0.193;0.174;0.198;0.199;0.14;0.092;0.089;0.126;0.125;0.099;0.082;0.143;0.108;0.115;0.1;0.109;0.196 0.446;-0.715;0.131;-0.109;1.02;1.707;1.013;1.016;0.632;0.568;1.47;-0.109;-0.538;-0.607;0.137;-0.064;-0.715;-0.685;0.389;-0.213;-0.057;-0.36;-0.506;nan 0.941;0.977;0.981;0.97;0.989;0.98;0.954;0.948;0.942;0.955;0.974;0.943;0.972;0.967;0.973;0.958;0.965;0.971;0.953;0.947;0.94;0.974;0.945;0.908 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.68;39.58;32.78;44.24;37.96;46.21;76.64;102.9;108.35;32.36;32.69;35.89;35.19;39.21;35.53;40.41;37.92;39.95;37.4;42.27;32.03;37.26;38.84;37.22;38.39;45.83;49.87;44.01;30.73;35.32;31.07;35.61;41.25;32.56;35.82;33.33;38.38;37.53;36.92;29.97;34.57;34.85;33.61;40.33;32.91;37.01;37.39;34.99;33.16;37.88;59.4;51.85;50.38;43.94;38.54;35.22;35.37;39.5;33.65;36.91;37.94;63.37;61.57;68.03;57.04;35.4;38.42;33.11;37.22;32.02;42.3;38.22;36.89;34.51;37.75;38.63;35.44;36.86;47.44;43.53;46.68;31.72;33.57;29.68;35.63;40.34;36.2;61.05;50.33;49.82;35.95;31.89;40.65;38.45;34.32;38.35;34.61;34.19;31.37;36.63;38.3;38.07;38.47;34.88;39.89;43.77;33.39;38.5;34.75;36.06;36.55;42.08;34.66;31.54;36.78;38.54;34.16;37.54;33.71;36.58;37.55;34.91;41.64;47.66;49.76;39.51;47.15;38.17;43.71;40.5;51.37;50.99;48.86;45.43;52.33;53.99;53.22;38.97;38.15;49.45;43.43;47.74;50.37;51.6;41.22;44.65;50.25;41.22;37.35;41.76;45.21;39.98;42.06;55.36;41.6;47.96;37.12;44.1;43.56;45.82;40.38;57.9;41.0;47.49;53.63;44.5;40.89;39.72;48.44;44.5;52.83;42.62;44.11;42.34;50.14;56.59;42.96;48.12;49.61;43.98;34.56;46.58;40.26;51.35;42.67;49.75;51.14;51.13;41.87;44.76;41.97;45.79;53.66;50.1;44.01;36.47;42.69;39.43;43.74;38.09;40.54;49.28;48.44;56.1;58.03;52.52;56.66;60.17;54.88;47.69;53.6;54.63;53.0;47.29;54.18;48.81;65.36;50.25;68.62;48.32;53.67;51.42;52.39;57.04;63.57;49.01;48.74;62.71;69.38;84.91;92.79;98.03;82.75;69.57;80.63;64.27;52.33;68.99;57.47;66.03;65.51;80.15;78.7;100.04;73.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4BPM_A:GLU.64-.;4BPM_A:ARG.65-.;4BPM_A:LEU.67-.;4BPM_A:ARG.68-.;4BPM_A:ALA.69-.;4BPM_A:HIS.70-.;4BPM_A:ARG.71-.;4BPM_A:ASN.72-.;4BPM_A:ASP.73-.;4BPM_A:GLU.75-.;4BPM_A:THR.76-.;4BPM_A:ARG.108-.;4BPM_A:HIS.111-.;4BPM_A:TYR.115-.;4BPM_A:PRO.122-.;4BPM_A:ILE.123-.;4BPM_A:ARG.124-.;4BPM_A:SER.125-.;4BPM_A:VAL.126-.;4BPM_A:THR.127-.;4BPM_A:TYR.128-.;4BPM_A:THR.129-.;4BPM_A:GLN.132-.;4BPM_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 43.36;50.48;61.4;50.35;52.4;47.81;34.26;57.74;45.18;37.64;40.05;47.13;40.59;53.41;49.04;42.39;41.56;55.54;52.57;43.86 43.36000061035156;50.480003356933594;61.400001525878906;50.349998474121094;52.400001525878906;47.80999755859375;34.26000213623047;57.7400016784668;45.18000030517578;37.63999938964844;40.04999923706055;47.12999725341797;40.59000015258789;53.40999984741211;49.040000915527344;42.38999938964844;41.560001373291016;55.540000915527344;52.56999969482422;43.86000061035156 42.29999923706055;46.58000183105469;47.209999084472656;47.209999084472656;49.75;50.07499885559082;49.78499984741211;47.209999084472656;43.81500053405762;47.209999084472656;44.85000228881836;43.86000061035156;43.4950008392334;45.43000030517578;47.885000228881836;43.97999954223633;42.060001373291016;40.26000213623047;40.26000213623047;39.980003356933594 False 20.0 20.0 0.0 0.1072504520416259 0.1965236663818359 2.08 0.22 0.2 0.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 7.41 1421.0 0.5 50.24292803290937 45.869998931884766 2.08 2.08 2.50 4BPM True 0.0199999999999999 False True 4BPM_GSH_B 4bpm 2013-05-27 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.08 4bpm__1__1.A_3.A__1.B_1.C 4bpm 1 holo 48 22 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.B;1.C A;A 2;3 4bpm__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -5.29405;10.7341;48.93095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 1.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_128_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_32_type:hydrophobic_contacts;3.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_36_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.C;1.D;3.D A;A;A 3;4;4 3.A_36_28;3.A_32_24;3.A_70_62;1.A_124_116;1.A_71_63;1.A_115_107;1.A_72_64;1.A_75_67;1.A_128_120 1.A_68_60;1.A_69_61;1.A_71_63;1.A_72_64;1.A_75_67;1.A_76_68;1.A_111_103;1.A_115_107;1.A_124_116;1.A_125_117;1.A_126_118;1.A_128_120;1.A_129_121;3.A_28_20;3.A_29_21;3.A_30_22;3.A_32_24;3.A_33_25;3.A_36_28;3.A_43_35;3.A_44_36;3.A_47_39;3.A_63_55;3.A_67_59;3.A_70_62 15.0 0.56 12.0 1.48 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['56.86', '36.99'] ['51.58', '14.11'] ['0.92', '0.37'] ['3.81', '4.02'] ['45.79', '-132.49'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.51'] ['-5.00'] ['108.58'] Pass GSH -902393 253 4BPM__B__GSH 0.956 0.119 47.34 1.0 20.0 1.0 A 1172.0 B 2.0 . True 0.189;0.099;0.135;0.14;0.171;0.226;0.216;0.193;0.174;0.198;0.199;0.14;0.092;0.089;0.126;0.125;0.099;0.082;0.143;0.108;0.115;0.1;0.109;0.196 0.446;-0.715;0.131;-0.109;1.02;1.707;1.013;1.016;0.632;0.568;1.47;-0.109;-0.538;-0.607;0.137;-0.064;-0.715;-0.685;0.389;-0.213;-0.057;-0.36;-0.506;nan 0.941;0.977;0.981;0.97;0.989;0.98;0.954;0.948;0.942;0.955;0.974;0.943;0.972;0.967;0.973;0.958;0.965;0.971;0.953;0.947;0.94;0.974;0.945;0.908 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.68;39.58;32.78;44.24;37.96;46.21;76.64;102.9;108.35;32.36;32.69;35.89;35.19;39.21;35.53;40.41;37.92;39.95;37.4;42.27;32.03;37.26;38.84;37.22;38.39;45.83;49.87;44.01;30.73;35.32;31.07;35.61;41.25;32.56;35.82;33.33;38.38;37.53;36.92;29.97;34.57;34.85;33.61;40.33;32.91;37.01;37.39;34.99;33.16;37.88;59.4;51.85;50.38;43.94;38.54;35.22;35.37;39.5;33.65;36.91;37.94;63.37;61.57;68.03;57.04;35.4;38.42;33.11;37.22;32.02;42.3;38.22;36.89;34.51;37.75;38.63;35.44;36.86;47.44;43.53;46.68;31.72;33.57;29.68;35.63;40.34;36.2;61.05;50.33;49.82;35.95;31.89;40.65;38.45;34.32;38.35;34.61;34.19;31.37;36.63;38.3;38.07;38.47;34.88;39.89;43.77;33.39;38.5;34.75;36.06;36.55;42.08;34.66;31.54;36.78;38.54;34.16;37.54;33.71;36.58;37.55;34.91;41.64;47.66;49.76;39.51;47.15;38.17;43.71;40.5;51.37;50.99;48.86;45.43;52.33;53.99;53.22;38.97;38.15;49.45;43.43;47.74;50.37;51.6;41.22;44.65;50.25;41.22;37.35;41.76;45.21;39.98;42.06;55.36;41.6;47.96;37.12;44.1;43.56;45.82;40.38;57.9;41.0;47.49;53.63;44.5;40.89;39.72;48.44;44.5;52.83;42.62;44.11;42.34;50.14;56.59;42.96;48.12;49.61;43.98;34.56;46.58;40.26;51.35;42.67;49.75;51.14;51.13;41.87;44.76;41.97;45.79;53.66;50.1;44.01;36.47;42.69;39.43;43.74;38.09;40.54;49.28;48.44;56.1;58.03;52.52;56.66;60.17;54.88;47.69;53.6;54.63;53.0;47.29;54.18;48.81;65.36;50.25;68.62;48.32;53.67;51.42;52.39;57.04;63.57;49.01;48.74;62.71;69.38;84.91;92.79;98.03;82.75;69.57;80.63;64.27;52.33;68.99;57.47;66.03;65.51;80.15;78.7;100.04;73.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4BPM_A:GLU.64-.;4BPM_A:ARG.65-.;4BPM_A:LEU.67-.;4BPM_A:ARG.68-.;4BPM_A:ALA.69-.;4BPM_A:HIS.70-.;4BPM_A:ARG.71-.;4BPM_A:ASN.72-.;4BPM_A:ASP.73-.;4BPM_A:GLU.75-.;4BPM_A:THR.76-.;4BPM_A:ARG.108-.;4BPM_A:HIS.111-.;4BPM_A:TYR.115-.;4BPM_A:PRO.122-.;4BPM_A:ILE.123-.;4BPM_A:ARG.124-.;4BPM_A:SER.125-.;4BPM_A:VAL.126-.;4BPM_A:THR.127-.;4BPM_A:TYR.128-.;4BPM_A:THR.129-.;4BPM_A:GLN.132-.;4BPM_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 43.36;50.48;61.4;50.35;52.4;47.81;34.26;57.74;45.18;37.64;40.05;47.13;40.59;53.41;49.04;42.39;41.56;55.54;52.57;43.86 43.36000061035156;50.480003356933594;61.400001525878906;50.349998474121094;52.400001525878906;47.80999755859375;34.26000213623047;57.7400016784668;45.18000030517578;37.63999938964844;40.04999923706055;47.12999725341797;40.59000015258789;53.40999984741211;49.040000915527344;42.38999938964844;41.560001373291016;55.540000915527344;52.56999969482422;43.86000061035156 42.29999923706055;46.58000183105469;47.209999084472656;47.209999084472656;49.75;50.07499885559082;49.78499984741211;47.209999084472656;43.81500053405762;47.209999084472656;44.85000228881836;43.86000061035156;43.4950008392334;45.43000030517578;47.885000228881836;43.97999954223633;42.060001373291016;40.26000213623047;40.26000213623047;39.980003356933594 False 20.0 20.0 0.0 0.1072504520416259 0.1965236663818359 2.08 0.22 0.2 0.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 7.41 1421.0 0.5 50.24292803290937 45.869998931884766 2.08 2.08 2.50 4BPM True 0.0199999999999999 False True 4BPM_GSH_B 4bpm 2013-05-27 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.08 4bpm__1__1.A_2.A__2.B_2.C 4bpm 1 holo 48 22 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.B;2.C A;A 2;3 4bpm__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 11.94305;-0.7821;48.93095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 2.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_128_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_32_type:hydrophobic_contacts;1.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_36_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.D;1.D;2.C A;A;A 4;4;3 2.A_75_67;2.A_128_120;2.A_71_63;2.A_72_64;2.A_115_107;2.A_124_116;1.A_32_24;1.A_70_62;1.A_36_28 1.A_28_20;1.A_29_21;1.A_30_22;1.A_32_24;1.A_33_25;1.A_36_28;1.A_43_35;1.A_44_36;1.A_47_39;1.A_63_55;1.A_67_59;1.A_70_62;2.A_68_60;2.A_69_61;2.A_71_63;2.A_72_64;2.A_75_67;2.A_76_68;2.A_111_103;2.A_115_107;2.A_124_116;2.A_125_117;2.A_126_118;2.A_128_120;2.A_129_121 15.0 0.56 12.0 1.48 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['56.86', '36.99'] ['51.58', '14.11'] ['0.92', '0.37'] ['3.81', '4.02'] ['45.79', '-132.49'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.51'] ['-5.00'] ['108.58'] Pass GSH -902395 255 4BPM__B__GSH 0.956 0.119 47.34 1.0 20.0 1.0 A 1172.0 B 2.0 . True 0.189;0.099;0.135;0.14;0.171;0.226;0.216;0.193;0.174;0.198;0.199;0.14;0.092;0.089;0.126;0.125;0.099;0.082;0.143;0.108;0.115;0.1;0.109;0.196 0.446;-0.715;0.131;-0.109;1.02;1.707;1.013;1.016;0.632;0.568;1.47;-0.109;-0.538;-0.607;0.137;-0.064;-0.715;-0.685;0.389;-0.213;-0.057;-0.36;-0.506;nan 0.941;0.977;0.981;0.97;0.989;0.98;0.954;0.948;0.942;0.955;0.974;0.943;0.972;0.967;0.973;0.958;0.965;0.971;0.953;0.947;0.94;0.974;0.945;0.908 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.68;39.58;32.78;44.24;37.96;46.21;76.64;102.9;108.35;32.36;32.69;35.89;35.19;39.21;35.53;40.41;37.92;39.95;37.4;42.27;32.03;37.26;38.84;37.22;38.39;45.83;49.87;44.01;30.73;35.32;31.07;35.61;41.25;32.56;35.82;33.33;38.38;37.53;36.92;29.97;34.57;34.85;33.61;40.33;32.91;37.01;37.39;34.99;33.16;37.88;59.4;51.85;50.38;43.94;38.54;35.22;35.37;39.5;33.65;36.91;37.94;63.37;61.57;68.03;57.04;35.4;38.42;33.11;37.22;32.02;42.3;38.22;36.89;34.51;37.75;38.63;35.44;36.86;47.44;43.53;46.68;31.72;33.57;29.68;35.63;40.34;36.2;61.05;50.33;49.82;35.95;31.89;40.65;38.45;34.32;38.35;34.61;34.19;31.37;36.63;38.3;38.07;38.47;34.88;39.89;43.77;33.39;38.5;34.75;36.06;36.55;42.08;34.66;31.54;36.78;38.54;34.16;37.54;33.71;36.58;37.55;34.91;41.64;47.66;49.76;39.51;47.15;38.17;43.71;40.5;51.37;50.99;48.86;45.43;52.33;53.99;53.22;38.97;38.15;49.45;43.43;47.74;50.37;51.6;41.22;44.65;50.25;41.22;37.35;41.76;45.21;39.98;42.06;55.36;41.6;47.96;37.12;44.1;43.56;45.82;40.38;57.9;41.0;47.49;53.63;44.5;40.89;39.72;48.44;44.5;52.83;42.62;44.11;42.34;50.14;56.59;42.96;48.12;49.61;43.98;34.56;46.58;40.26;51.35;42.67;49.75;51.14;51.13;41.87;44.76;41.97;45.79;53.66;50.1;44.01;36.47;42.69;39.43;43.74;38.09;40.54;49.28;48.44;56.1;58.03;52.52;56.66;60.17;54.88;47.69;53.6;54.63;53.0;47.29;54.18;48.81;65.36;50.25;68.62;48.32;53.67;51.42;52.39;57.04;63.57;49.01;48.74;62.71;69.38;84.91;92.79;98.03;82.75;69.57;80.63;64.27;52.33;68.99;57.47;66.03;65.51;80.15;78.7;100.04;73.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4BPM_A:GLU.64-.;4BPM_A:ARG.65-.;4BPM_A:LEU.67-.;4BPM_A:ARG.68-.;4BPM_A:ALA.69-.;4BPM_A:HIS.70-.;4BPM_A:ARG.71-.;4BPM_A:ASN.72-.;4BPM_A:ASP.73-.;4BPM_A:GLU.75-.;4BPM_A:THR.76-.;4BPM_A:ARG.108-.;4BPM_A:HIS.111-.;4BPM_A:TYR.115-.;4BPM_A:PRO.122-.;4BPM_A:ILE.123-.;4BPM_A:ARG.124-.;4BPM_A:SER.125-.;4BPM_A:VAL.126-.;4BPM_A:THR.127-.;4BPM_A:TYR.128-.;4BPM_A:THR.129-.;4BPM_A:GLN.132-.;4BPM_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 43.36;50.48;61.4;50.35;52.4;47.81;34.26;57.74;45.18;37.64;40.05;47.13;40.59;53.41;49.04;42.39;41.56;55.54;52.57;43.86 43.36000061035156;50.480003356933594;61.400001525878906;50.349998474121094;52.400001525878906;47.80999755859375;34.26000213623047;57.7400016784668;45.18000030517578;37.63999938964844;40.04999923706055;47.12999725341797;40.59000015258789;53.40999984741211;49.040000915527344;42.38999938964844;41.560001373291016;55.540000915527344;52.56999969482422;43.86000061035156 42.29999923706055;46.58000183105469;47.209999084472656;47.209999084472656;49.75;50.07499885559082;49.78499984741211;47.209999084472656;43.81500053405762;47.209999084472656;44.85000228881836;43.86000061035156;43.4950008392334;45.43000030517578;47.885000228881836;43.97999954223633;42.060001373291016;40.26000213623047;40.26000213623047;39.980003356933594 False 20.0 20.0 0.0 0.1072504520416259 0.1965236663818359 2.08 0.22 0.2 0.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.59 7.41 1421.0 0.5 50.24292803290937 45.869998931884766 2.08 2.08 2.50 4BPM True 0.0199999999999999 False True 4BPM_GSH_B 4bpm 2013-05-27 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.08 4bpm__1__2.A_3.A__3.B_3.C 4bpm 1 holo 48 22 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 3.B;3.C A;A 2;3 4bpm__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 -6.648999999999999;-9.951999999999998;48.93095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 3.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_128_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_32_type:hydrophobic_contacts;2.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_36_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2__8073547,SCOP2__8073546,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.D;3.C;3.D A;A;A 4;3;4 3.A_75_67;3.A_128_120;3.A_71_63;3.A_72_64;3.A_115_107;3.A_124_116;2.A_32_24;2.A_70_62;2.A_36_28 2.A_28_20;2.A_29_21;2.A_30_22;2.A_32_24;2.A_33_25;2.A_36_28;2.A_43_35;2.A_44_36;2.A_47_39;2.A_63_55;2.A_67_59;2.A_70_62;3.A_68_60;3.A_69_61;3.A_71_63;3.A_72_64;3.A_75_67;3.A_76_68;3.A_111_103;3.A_115_107;3.A_124_116;3.A_125_117;3.A_126_118;3.A_128_120;3.A_129_121 15.0 0.56 12.0 1.48 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['56.86', '36.99'] ['51.58', '14.11'] ['0.92', '0.37'] ['3.81', '4.02'] ['45.79', '-132.49'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.51'] ['-5.00'] ['108.58'] Pass GSH -905234 74 5D73__C__GSH 0.93 0.106 23.43 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.067;0.102;0.122;0.124;0.114;0.124;0.075;0.123;0.115;0.147;0.142;0.108;0.108;0.075;0.098;0.115;0.094;0.083;0.148;0.101;0.113;0.073;0.119;0.131;0.123;0.212;0.109;0.128;0.11;0.123;0.161;0.108;0.175;0.11;0.132;0.101;0.08;0.126 -1.178;-0.605;-0.27;-0.397;-0.241;-0.403;-0.988;-0.416;-0.287;0.279;-0.467;-0.534;-0.534;-0.871;-0.855;-0.569;-0.624;-0.755;0.05;-0.729;-0.639;-1.021;-0.16;0.009;-0.416;0.71;-0.465;-0.105;-0.449;-0.095;-0.12;-0.338;0.178;-0.534;-0.035;-1.015;-1.192;-0.681 0.971;0.959;0.904;0.939;0.954;0.963;0.981;0.912;0.938;0.904;0.919;0.928;0.934;0.963;0.957;0.926;0.959;0.98;0.966;0.961;0.959;0.977;0.957;0.952;0.977;0.919;0.982;0.933;0.943;0.955;0.936;0.981;0.917;0.947;0.951;0.964;0.962;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.38;16.2;16.57;16.48;15.72;15.47;15.43;17.18;18.07;18.42;20.38;18.93;18.86;19.29;18.41;18.77;18.81;18.47;18.07;17.96;17.48;17.89;16.31;16.9;17.17;17.72;17.32;18.71;17.67;18.17;19.79;20.74;20.44;19.17;22.08;23.26;21.76;24.1;15.88;15.85;15.31;16.05;14.7;14.51;14.01;13.88;14.76;15.1;15.27;15.28;13.48;13.59;13.15;13.49;13.43;12.94;12.74;13.1;12.07;12.7;13.4;12.35;13.39;30.29;29.38;31.11;29.34;28.72;28.72;28.15;28.05;27.62;27.24;28.24;26.37;27.69;26.98;32.99;33.27;31.63;29.25;34.33;37.37;35.7;25.59;23.62;23.82;23.98;23.59;24.0;25.08;25.31;24.97;21.51;19.91;20.19;21.19;18.95;18.3;16.87;17.91;16.92;17.86;17.75;18.95;18.55;18.31;17.08;17.3;16.44;16.14;15.73;16.3;15.9;16.15;17.63;18.45;18.27;18.55;17.95;17.94;17.32;16.54;17.68;17.91;18.36;17.58;18.43;16.61;16.18;15.27;15.04;15.83;15.98;15.56;15.96;14.49;14.32;14.01;14.12;13.91;14.09;14.13;13.91;13.84;13.96;13.92;13.8;14.73;16.15;14.88;13.44;13.0;15.06;15.41;15.3;14.86;12.64;11.96;11.52;10.89;12.11;11.96;12.77;10.95;11.22;10.92;11.14;12.04;12.32;13.04;14.37;12.2;10.58;10.77;11.32;11.31;10.57;9.93;11.11;11.04;10.96;10.77;10.54;10.49;10.27;9.91;10.37;10.2;10.27;10.23;9.83;10.21;10.6;10.44;10.3;16.23;18.22;16.42;15.2;21.75;26.12;33.75;41.72;45.28;49.51;43.94;15.18;15.73;15.45;14.7;15.37;15.24;15.67;15.42;15.74;15.33;13.83;13.74;14.32;13.23;12.91;12.05;12.57;20.7;22.47;22.82;22.25;24.41;28.46;30.12;29.18;30.26;29.8;29.81;28.0;21.22;22.38;23.23;22.88;13.95;14.7;14.56;13.86;15.18;16.31;18.04;21.39;20.01;15.1;15.11;15.11;14.76;19.5;21.14;19.08;18.24;23.36;26.44;32.18;34.27;38.05;42.0;36.32;17.84;17.82;17.27;17.51;17.93;18.47;18.53;18.05;16.74;17.32;17.93;16.02;18.27;17.48;18.1;18.28;18.56;17.45;17.66;19.5;19.73;19.97;20.31;20.11;19.11;18.6;19.11;18.37;18.49;18.26;18.01;18.12;16.53;16.13;15.71;16.06;16.04;16.05;16.21;16.35;17.32;17.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;5;9;6;9;15;8;10;12;12;5;10;9;8;7;9;8;10;7;5;6;9;12;11;8;13;5;10;5;12;9;8;10;10;10 7;12;11;8;4;8;5;8;14;7;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4;9;4;11;8;7;9;9;9 7;12;11;8;4;8;5;8;14;7;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4;9;4;11;8;7;9;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5D73_A:THR.6-.;5D73_A:TYR.7-.;5D73_A:PHE.8-.;5D73_A:ILE.10-.;5D73_A:GLY.12-.;5D73_A:LEU.13-.;5D73_A:ALA.14-.;5D73_A:ILE.17-.;5D73_A:TRP.38-.;5D73_A:PRO.39-.;5D73_A:LYS.42-.;5D73_A:PHE.45-.;5D73_A:PHE.47-.;5D73_A:GLY.48-.;5D73_A:GLN.49-.;5D73_A:LEU.50-.;5D73_A:PRO.51-.;5D73_A:CYS.52-.;5D73_A:ILE.60-.;5D73_A:VAL.61-.;5D73_A:GLN.62-.;5D73_A:SER.63-.;5D73_A:GLY.64-.;5D73_A:ALA.65-.;5D73_A:ILE.66-.;5D73_A:ARG.95-.;5D73_A:HIS.98-.;5D73_A:THR.102-.;5D73_A:TYR.106-.;5D73_A:GLY.204-.;5D73_B:GLU.92-.;5D73_B:GLY.93-.;5D73_B:ARG.95-.;5D73_B:ASP.96-.;5D73_B:THR.99-.;5D73_B:LYS.100-.;5D73_B:GLU.124-.;5D73_B:LYS.127-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 18.22;18.86;19.53;17.22;20.43;18.7;20.08;20.19;20.12;22.7;25.34;25.84;25.77;27.45;32.4;25.91;25.49;26.19;30.12;28.1 18.220001220703125;18.85999870300293;19.530000686645508;17.220001220703125;20.43000030517578;18.700000762939453;20.079999923706055;20.190000534057617;20.1200008392334;22.700000762939453;25.34000015258789;25.84000015258789;25.770000457763672;27.44999885559082;32.400001525878906;25.90999984741211;25.489999771118164;26.190000534057617;30.1200008392334;28.100000381469727 17.280000686645508;16.309999465942383;15.269999504089355;15.100000381469727;15.039999961853027;17.295000076293945;17.449999809265137;17.999999046325684;18.2450008392334;18.195000648498535;18.449999809265137;18.74000072479248;18.44999885559082;18.38499927520752;18.06999969482422;19.290000915527344;22.700000762939453;23.145000457763672;20.395000457763672;24.969999313354492 False 20.0 20.0 0.0 0.2232074737548828 0.4298782348632812 2.33 0.26 0.2 3.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.09 0.24 3741.0 1.1810177244815208 20.557134530659635 18.270000457763672 2.33 2.33 4.3 5D73 True 0.06 False False 5D73_GSH_C 5d73 2015-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.33 5d73__1__1.A_1.B__1.C 5d73 1 artifact 18 17 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.C A 2 5d73__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -19.950400000000002;-8.523100000000001;-12.048649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 17 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_49_type:hydrophobic_contacts;1.A_13_type:hydrophobic_contacts;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_95_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_95_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.E;1.F A;B 3;3 1.A_95_93;1.A_13_11;1.A_50_48;1.A_63_61;1.A_42_40;1.A_38_36;1.A_62_60;1.A_49_47;1.B_96_94 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_42_40;1.A_47_45;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_61_59;1.A_62_60;1.A_63_61;1.A_64_62;1.A_95_93;1.A_106_104;1.B_92_90;1.B_96_94 15.0 0.76 12.0 1.57 15.0 ['CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['34', '302', '54'] ['114.19', '122.34', '110.43'] ['1.12', '1.44', '1.93'] ['0.19', '0.18', '0.14'] ['2.38', '3.14', '2.39'] ['116.87', '126.86', '115.04'] Fail GSH -905235 75 5D73__D__GSH 0.928 0.122 25.66 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.129;0.106;0.212;0.107;0.118;0.138;0.119;0.102;0.084;0.094;0.097;0.149;0.091;0.1;0.119;0.098;0.126;0.145;0.096;0.137;0.086;0.094;0.076;0.091;0.094;0.092;0.081;0.095;0.085;0.108;0.075;0.12;0.109;0.078;0.175;0.13;0.098;0.127;0.144 -0.544;-0.37;0.71;-0.579;-0.514;0.07;-0.774;-0.901;-1.242;-0.703;-0.703;0.24;-1.013;-0.467;-0.495;-0.578;-0.36;0.329;-0.589;-0.534;-0.949;-0.798;-0.855;-0.957;-0.956;-0.658;-0.798;-0.938;-1.03;-0.711;-0.988;-0.144;-0.383;-1.256;0.178;-0.12;-0.633;-0.117;0.244 0.971;0.976;0.919;0.958;0.957;0.968;0.956;0.963;0.981;0.964;0.929;0.931;0.946;0.909;0.933;0.968;0.934;0.912;0.926;0.934;0.972;0.958;0.977;0.971;0.948;0.957;0.985;0.939;0.974;0.951;0.967;0.969;0.935;0.977;0.917;0.932;0.97;0.898;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.11;11.56;11.32;10.8;12.39;13.9;15.48;17.55;17.17;11.87;12.12;12.68;11.58;16.23;18.22;16.42;15.2;21.75;26.12;33.75;41.72;45.28;49.51;43.94;16.14;16.05;15.05;14.79;16.52;17.59;17.37;19.5;14.06;14.47;14.74;15.3;14.07;14.18;13.89;14.05;14.57;14.88;14.22;14.05;15.11;15.53;15.09;13.53;13.43;13.13;13.15;13.01;12.99;12.54;12.5;12.98;11.23;11.3;11.4;10.52;11.11;11.16;11.63;11.25;12.03;12.66;12.24;11.65;11.07;12.94;13.01;13.47;13.35;14.01;16.28;16.24;16.32;15.69;15.68;14.92;15.92;16.67;16.79;17.25;17.85;16.33;16.5;16.56;16.31;16.31;16.52;16.64;16.7;18.53;18.74;19.55;18.21;18.96;19.62;19.26;19.49;19.68;19.7;19.76;21.34;20.45;19.59;19.73;21.52;22.66;21.44;23.79;16.35;15.52;15.96;15.46;16.42;16.11;15.33;16.06;16.44;16.45;16.4;16.71;14.66;14.95;14.75;15.41;15.08;11.07;11.51;11.97;12.01;11.7;12.13;11.41;12.41;23.09;21.12;20.0;20.55;20.01;18.52;18.15;17.61;17.69;17.49;17.36;16.29;16.49;16.07;18.97;18.11;17.97;17.37;18.2;17.88;18.93;13.88;14.75;14.57;14.68;15.37;16.19;16.22;16.95;18.18;10.81;10.89;10.85;11.09;10.5;10.37;10.23;10.74;10.25;10.43;10.16;12.11;12.21;12.43;12.82;11.65;11.47;11.15;11.53;11.27;11.13;11.52;12.23;12.75;12.49;12.63;12.83;13.27;13.51;14.76;13.3;13.64;13.67;13.5;13.6;13.26;13.04;12.81;12.02;13.31;13.54;13.45;13.53;12.39;12.47;12.27;12.0;12.26;12.35;12.21;12.52;13.31;12.96;13.76;13.66;14.95;14.76;13.92;13.33;12.73;14.31;15.1;14.15;15.57;11.97;11.74;11.01;10.32;11.94;12.19;12.45;10.39;10.31;10.52;10.12;10.45;10.33;10.39;10.51;10.05;10.63;10.68;10.52;10.85;10.85;10.83;10.36;10.21;10.16;10.77;10.34;10.37;11.08;10.35;10.29;11.73;11.55;11.75;12.19;11.43;11.49;11.49;11.56;19.5;21.14;19.08;18.24;23.36;26.44;32.18;34.27;38.05;42.0;36.32;15.62;17.67;17.03;16.91;19.33;23.4;26.51;26.16;26.68;27.9;18.3;19.24;19.88;20.13;19.66;19.85;20.34;25.29;27.15;27.1;27.97;27.25;27.94;29.79;30.11;31.27;30.2;30.86;32.39;21.84;22.76;23.93;25.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;5;12;9;9;8;10;10;10;8;13;12;9;5;9;6;9;15;8;10;12;12;5;10;9;8;7;9;8;10;7;5;6;9;12;11;8;13;5 9;4;11;8;8;7;9;9;9;7;12;11;8;4;8;5;8;14;7;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4 9;4;11;8;8;7;9;9;9;7;12;11;8;4;8;5;8;14;7;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5D73_A:GLU.92-.;5D73_A:GLY.93-.;5D73_A:ARG.95-.;5D73_A:ASP.96-.;5D73_A:LEU.97-.;5D73_A:THR.99-.;5D73_A:LYS.100-.;5D73_A:GLU.124-.;5D73_A:LYS.127-.;5D73_B:THR.6-.;5D73_B:TYR.7-.;5D73_B:PHE.8-.;5D73_B:ILE.10-.;5D73_B:GLY.12-.;5D73_B:LEU.13-.;5D73_B:ALA.14-.;5D73_B:ILE.17-.;5D73_B:TRP.38-.;5D73_B:PRO.39-.;5D73_B:LYS.42-.;5D73_B:PHE.45-.;5D73_B:PHE.47-.;5D73_B:GLY.48-.;5D73_B:GLN.49-.;5D73_B:LEU.50-.;5D73_B:PRO.51-.;5D73_B:CYS.52-.;5D73_B:ILE.60-.;5D73_B:VAL.61-.;5D73_B:GLN.62-.;5D73_B:SER.63-.;5D73_B:GLY.64-.;5D73_B:ALA.65-.;5D73_B:ILE.66-.;5D73_B:ARG.95-.;5D73_B:HIS.98-.;5D73_B:THR.102-.;5D73_B:TYR.106-.;5D73_B:GLY.204-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 21.07;21.52;20.24;19.23;19.7;21.34;22.06;23.19;22.46;27.05;29.58;28.13;25.92;34.28;43.89;27.2;27.56;25.99;26.37;26.43 21.06999969482422;21.520000457763672;20.240001678466797;19.23000144958496;19.700000762939453;21.34000015258789;22.059999465942383;23.190000534057617;22.459999084472656;27.049999237060547;29.579999923706055;28.130001068115234;25.920000076293945;34.28000259399414;43.88999938964844;27.200000762939453;27.559999465942383;25.989999771118164;26.369998931884766;26.43000030517578 13.670000076293945;13.260000228881836;13.269999504089355;13.260000228881836;12.925000190734863;13.65500020980835;13.65500020980835;16.40999984741211;16.64000129699707;16.440000534057617;16.67000102996826;16.600000381469727;16.44499969482422;17.100000381469727;18.530000686645508;16.600000381469727;17.424999237060547;16.719999313354492;16.94999885559082;16.390000343322754 False 20.0 20.0 0.0 0.1913456916809082 0.4298782348632812 2.33 0.26 0.2 3.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.09 0.24 3741.0 1.1810177244815208 20.557134530659635 18.270000457763672 2.33 2.33 4.3 5D73 True 0.06 False False 5D73_GSH_D 5d73 2015-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.33 5d73__1__1.A_1.B__1.D 5d73 1 artifact 18 16 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.D B 2 5d73__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -11.6678;11.745000000000001;-14.364349999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 16 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_49_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_95_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_95_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_95_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_95_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_95_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q86LL8 1.E;1.F A;B 3;3 1.B_49_47;1.B_42_40;1.B_13_11;1.B_95_93;1.B_63_61;1.B_50_48;1.B_62_60;1.A_96_94 1.A_92_90;1.A_96_94;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_42_40;1.B_47_45;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_61_59;1.B_62_60;1.B_63_61;1.B_64_62;1.B_95_93;1.B_106_104 15.0 0.99 12.0 2.66 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['117', '116', '1178', '1624', '348'] ['39.83', '71.71', '153.12', '149.40', '36.30'] ['18.57', '28.75', '9.15', '7.66', '13.93'] ['18.94', '17.55', '6.48', '9.85', '0.74'] ['0.00', '0.00', '0.08', '0.06', '4.60'] ['-27.56', '-147.66', '-19.93', '155.73', '-130.96'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['366', '1637', '34', '302'] ['116.54', '122.99', '114.19', '122.34'] ['2.02', '2.15', '1.12', '1.44'] ['3.37', '0.11', '1.65', '0.60'] ['6.28', '-4.87', '3.68', '3.44'] ['129.21', '112.53', '118.34', '127.28'] Fail GSH -907009 190 1AQW__E__GSH 1.0 A 2201.0 E 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.92;19.72;19.37;22.84;15.23;20.71;20.05;17.82;20.24;20.08;22.45;21.73;18.69;20.38;21.32;20.23;21.84;26.31;29.67;25.47;30.63;29.56;29.86;19.1;17.49;17.17;16.1;19.47;20.2;21.25;17.05;17.0;15.0;13.4;16.02;15.47;18.44;23.93;22.66;21.64;21.33;0.0;0.0;0.0;0.0;15.66;14.98;14.77;13.35;14.28;13.9;14.74;16.22;15.37;13.19;19.38;17.39;14.45;16.5;18.02;0.0;0.0;0.0;0.0;15.54;16.76;13.5;12.17;19.71;23.25;10.96;13.18;11.05;10.98;15.45;17.31;17.36;22.08;40.62;37.38;38.52;36.72;31.9;30.51;29.16;28.3;26.82;26.58;26.54;22.79;26.32;21.76;39.25;42.62;45.35;47.35;41.59;44.82;47.85;52.9;51.25;0.0;0.0;28.53;28.72;30.61;29.98;27.43;25.36;24.19;25.45;27.39;25.65;24.82;23.04;22.93;24.31;24.95;16.15;17.05;17.97;18.22;14.7;17.34;18.11;15.72;16.21;17.08;16.76;14.35;20.91;20.47;19.61;20.87;18.77;19.16;20.91;21.8;20.73;21.5;21.24;22.47;25.68;0.0;0.0;20.64;18.96;19.64;18.65;19.09;20.4;22.94;20.47;20.46;20.05;21.04;19.47;18.7;19.72;19.2;21.06;20.14;20.04;19.25;24.66;30.65;37.91;45.32;50.61;17.23;16.38;15.58;18.83;19.26;19.35;20.82;18.38;23.23;22.0;25.79;28.35;14.19;14.34;9.95;9.84;14.73;12.81;15.46;20.58;15.64;0.0;0.0;12.07;13.74;13.66;13.94;15.12;14.72;13.95;13.61;12.09;10.05;12.6;15.79;20.72;12.74;0.0;0.0;12.66;11.21;12.49;10.52;10.93;12.21;8.79;12.37;13.7;11.14;11.91;14.99;13.09;14.76;14.69;10.8;11.37;10.95;10.82;12.19;19.33;22.04;17.1;20.83;15.0;14.08;15.07;13.03;11.21;12.09;10.85;13.06;13.27;13.89;14.11;0.0;0.0;0.0;0.0;12.51;16.65;14.79;15.75;18.01;28.88;17.69;17.95;19.52;18.96;16.69;16.08;18.39;19.29;23.85;25.57;27.42;28.64;27.02;29.45;29.42;29.96;31.11;32.59;31.84;30.01;16.42;17.22;18.07;16.7;16.09;16.33;14.9;15.37;16.08;18.54;22.59;25.28;17.77;15.07;16.53;14.34;0.0;0.0;24.79;26.98;28.72;33.27;12.84;12.5;12.14;11.8;14.31;13.39;16.09;16.88;10.32;11.18;11.57;10.77;11.35;11.91;11.29;10.63;11.77;19.48;19.56;18.72;19.18;11.63;12.3;14.64;14.02;13.56;20.32;21.69;17.26;18.17;18.45;19.88;19.89;17.94;23.17;27.76;33.99;36.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;9;5;9;5;10;9;10 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;8;4;8;4;9;8;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1AQW_A:TYR.7-.;1AQW_A:PHE.8-.;1AQW_A:VAL.10-.;1AQW_A:ARG.11-.;1AQW_A:GLY.12-.;1AQW_A:ARG.13-.;1AQW_A:CYS.14-.;1AQW_A:LEU.17-.;1AQW_A:TRP.38-.;1AQW_A:GLN.39-.;1AQW_A:LYS.44-.;1AQW_A:CYS.47-.;1AQW_A:TYR.49-.;1AQW_A:GLY.50-.;1AQW_A:GLN.51-.;1AQW_A:LEU.52-.;1AQW_A:PRO.53-.;1AQW_A:LYS.54-.;1AQW_A:TYR.63-.;1AQW_A:GLN.64-.;1AQW_A:SER.65-.;1AQW_A:ASN.66-.;1AQW_A:THR.67-.;1AQW_A:ILE.68-.;1AQW_A:GLU.97-.;1AQW_A:ARG.100-.;1AQW_A:CYS.101-.;1AQW_A:ILE.104-.;1AQW_A:TYR.108-.;1AQW_A:ILE.203-.;1AQW_A:ASN.204-.;1AQW_A:GLY.205-.;1AQW_B:ASP.94-.;1AQW_B:GLY.95-.;1AQW_B:GLU.97-.;1AQW_B:ASP.98-.;1AQW_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 19.84;23.31;21.3;20.38;22.11;20.92;19.63;20.69;19.45;22.66;27.4;27.07;25.75;29.23;35.89;28.15;30.37;33.53;31.42;36.04 19.84000015258789;23.309999465942383;21.299999237060547;20.3799991607666;22.110000610351562;20.920000076293945;19.630001068115234;20.690000534057617;19.44999885559082;22.65999984741211;27.399999618530273;27.06999969482422;25.75;29.23000144958496;35.88999938964844;28.149999618530273;30.369998931884766;33.529998779296875;31.420000076293945;36.040000915527344 16.085000038146973;17.389999389648438;17.100000381469727;18.649999618530273;16.085000038146973;19.3799991607666;19.469999313354492;20.049999237060547;20.690000534057617;20.6200008392334;21.5;21.760000228881836;21.665000915527344;21.2450008392334;20.049999237060547;22.86500072479248;25.404998779296875;25.44999885559082;26.31999969482422;22.790000915527344 False 20.0 20.0 0.0 0.2791566848754883 1.7483022212982178 1.8 0.261 0.206 4.71 0.24 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 7327.0 1.5866406412996614 21.58052006473284 19.170000076293945 1.8 1.8 ? 1AQW False 0.055 1AQW_GSH_E 1aqw 1997-08-03 dimeric X-RAY DIFFRACTION transferase/substrate 6.5 1.8 1aqw__1__1.A__1.E 1aqw 1 artifact 19 12 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E A 2 1aqw__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 6.9240499999999985;6.8138000000000005;4.26575 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.M A 4 1.A_44_43;1.A_64_63;1.A_13_12;1.A_66_65;1.A_52_51;1.A_51_50;1.A_65_64;1.A_97_96 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.A_108_107;1.B_94_93;1.B_98_97 15.0 0.9 18.0 0.85 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.76'] ['49.89'] ['0.09'] ['4.73'] ['-24.16'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.27'] ['2.46'] ['116.96'] GSH -907011 192 1AQW__G__GSH 1.0 B 2101.0 G 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.69;9.93;9.02;8.96;10.87;17.06;15.8;20.11;10.25;11.01;10.42;9.58;10.8;11.37;10.95;10.82;12.19;19.33;22.04;17.1;20.83;13.31;13.59;12.65;10.75;14.99;20.82;21.52;22.64;12.87;16.13;18.67;17.62;18.45;21.73;28.28;30.03;31.44;14.07;16.39;17.68;16.53;20.68;25.1;30.5;32.52;33.7;0.0;0.0;18.98;18.63;20.24;21.26;17.6;16.25;16.77;15.31;16.09;16.0;19.09;12.75;16.61;17.32;15.22;16.19;17.97;17.73;16.51;16.31;19.08;20.05;19.51;21.9;24.81;26.45;25.39;26.95;23.52;21.44;19.69;20.51;17.98;18.73;23.72;25.17;28.49;16.25;15.04;15.51;13.89;12.79;18.32;20.04;25.88;28.08;20.82;25.03;0.0;0.0;0.0;0.0;15.25;14.29;14.53;11.94;16.2;16.04;16.06;17.11;16.99;13.68;17.73;18.65;16.82;16.84;18.86;0.0;0.0;0.0;0.0;14.97;14.97;13.48;12.04;16.36;20.61;10.95;14.79;13.47;13.01;17.48;20.17;20.16;22.72;39.33;39.09;40.37;39.46;36.05;33.27;32.36;32.79;30.17;32.34;30.57;30.51;28.75;28.47;43.04;47.19;48.15;49.33;48.31;52.5;56.46;59.4;57.85;0.0;0.0;32.18;32.52;32.36;30.4;32.27;36.66;36.34;39.06;42.01;24.44;23.45;24.41;26.34;25.59;22.58;19.34;19.39;19.82;22.24;17.5;17.96;14.79;16.62;12.48;16.01;15.2;16.45;19.98;19.93;20.57;19.3;19.88;19.46;20.7;19.38;19.03;21.59;25.35;25.61;24.95;0.0;0.0;20.5;18.74;16.77;17.35;19.26;19.23;21.29;16.48;17.27;18.26;21.18;20.08;19.29;17.66;16.37;21.15;19.79;19.57;18.91;22.53;26.27;31.68;35.43;35.88;12.3;12.47;12.76;13.81;14.56;16.86;18.91;18.13;19.92;18.95;22.04;23.78;14.71;14.92;11.38;12.28;13.39;13.08;15.38;18.03;15.57;0.0;0.0;13.83;13.68;13.87;14.2;12.66;14.85;11.62;13.32;11.37;10.25;13.75;14.48;18.9;13.9;0.0;0.0;11.24;11.51;12.28;11.2;12.11;13.81;13.59;11.16;13.22;11.31;12.29;12.84;9.73;11.38;12.76;11.35;11.91;11.29;10.63;11.77;19.48;19.56;18.72;19.18;16.42;14.54;15.77;16.67;13.24;11.24;12.18;15.08;15.03;16.27;15.95;0.0;0.0;0.0;0.0;13.96;18.23;19.06;16.51;21.92;36.89;17.93;20.43;22.29;20.52;20.53;23.54;21.92;24.19;27.42;30.27;32.04;33.92;30.76;30.73;31.3;30.86;28.13;31.03;31.34;31.9;21.47;21.91;23.87;23.71;21.45;20.58;24.02;14.66;0.0;0.0;25.31;29.62;32.29;34.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5 8;4;9;8;9;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 8;4;9;8;9;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 20.73;23.69;20.34;19.79;18.65;24.07;22.26;23.95;23.55;25.08;26.66;24.65;23.49;30.96;40.72;26.18;26.18;28.98;28.93;29.49 20.73000144958496;23.690000534057617;20.34000015258789;19.790000915527344;18.649999618530273;24.06999969482422;22.260000228881836;23.94999885559082;23.549999237060547;25.079999923706055;26.65999984741211;24.649999618530273;23.489999771118164;30.959999084472656;40.720001220703125;26.18000030517578;26.18000030517578;28.979999542236328;28.93000030517578;29.489999771118164 16.795000076293945;17.309999465942383;17.085000038146973;16.369998931884766;17.130000114440918;18.649999618530273;18.454999923706055;19.295000076293945;20.34000015258789;19.790000915527344;21.59000015258789;22.250000953674316;21.899999618530273;21.36500072479248;19.790000915527344;24.019999504089355;24.809999465942383;24.94999885559082;24.359999656677246;26.18000030517578 False 20.0 20.0 0.0 0.3169326782226562 1.7483022212982178 1.8 0.261 0.206 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1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.N B 4 1.B_38_37;1.B_44_43;1.B_13_12;1.B_51_50;1.B_65_64;1.B_64_63;1.B_66_65;1.B_52_51;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103;1.B_108_107 15.0 1.0 18.0 0.81 23.0 ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.00'] ['2.36'] ['1.86'] GSH -907013 194 1AQW__I__GSH 1.0 C 2401.0 I 2.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1AQW_C:TYR.7-.;1AQW_C:PHE.8-.;1AQW_C:VAL.10-.;1AQW_C:ARG.11-.;1AQW_C:GLY.12-.;1AQW_C:ARG.13-.;1AQW_C:CYS.14-.;1AQW_C:LEU.17-.;1AQW_C:TRP.38-.;1AQW_C:GLN.39-.;1AQW_C:LYS.44-.;1AQW_C:CYS.47-.;1AQW_C:TYR.49-.;1AQW_C:GLY.50-.;1AQW_C:GLN.51-.;1AQW_C:LEU.52-.;1AQW_C:PRO.53-.;1AQW_C:LYS.54-.;1AQW_C:TYR.63-.;1AQW_C:GLN.64-.;1AQW_C:SER.65-.;1AQW_C:ASN.66-.;1AQW_C:THR.67-.;1AQW_C:ILE.68-.;1AQW_C:GLU.97-.;1AQW_C:ARG.100-.;1AQW_C:CYS.101-.;1AQW_C:ILE.104-.;1AQW_C:TYR.108-.;1AQW_C:ILE.203-.;1AQW_C:ASN.204-.;1AQW_C:GLY.205-.;1AQW_D:ASP.94-.;1AQW_D:GLY.95-.;1AQW_D:GLU.97-.;1AQW_D:ASP.98-.;1AQW_D:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 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1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_51_type:hydrophobic_contacts;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1AQW_C:ASP.94-.;1AQW_C:GLY.95-.;1AQW_C:GLU.97-.;1AQW_C:ASP.98-.;1AQW_C:GLN.125-.;1AQW_D:TYR.7-.;1AQW_D:PHE.8-.;1AQW_D:VAL.10-.;1AQW_D:ARG.11-.;1AQW_D:GLY.12-.;1AQW_D:ARG.13-.;1AQW_D:CYS.14-.;1AQW_D:LEU.17-.;1AQW_D:TRP.38-.;1AQW_D:GLN.39-.;1AQW_D:LYS.44-.;1AQW_D:CYS.47-.;1AQW_D:TYR.49-.;1AQW_D:GLY.50-.;1AQW_D:GLN.51-.;1AQW_D:LEU.52-.;1AQW_D:PRO.53-.;1AQW_D:LYS.54-.;1AQW_D:TYR.63-.;1AQW_D:GLN.64-.;1AQW_D:SER.65-.;1AQW_D:ASN.66-.;1AQW_D:THR.67-.;1AQW_D:ILE.68-.;1AQW_D:GLU.97-.;1AQW_D:ARG.100-.;1AQW_D:CYS.101-.;1AQW_D:ILE.104-.;1AQW_D:TYR.108-.;1AQW_D:ASN.204-.;1AQW_D:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 22.28;23.75;20.39;23.11;19.33;23.08;25.34;29.86;29.4;30.63;31.58;30.77;29.73;36.44;42.7;31.52;32.26;33.38;33.73;34.64 22.280000686645508;23.75;20.389999389648438;23.110000610351562;19.329999923706055;23.079999923706055;25.34000015258789;29.85999870300293;29.399999618530273;30.630001068115234;31.579999923706055;30.770000457763672;29.73000144958496;36.44000244140625;42.70000076293945;31.520000457763672;32.26000213623047;33.380001068115234;33.72999954223633;34.63999938964844 16.645000457763672;17.2450008392334;16.799999237060547;16.18000030517578;17.14000129699707;19.329999923706055;19.4399995803833;20.67500114440918;21.09000015258789;21.6200008392334;23.100000381469727;23.670000076293945;23.545000076293945;22.899999618530273;20.010000228881836;24.21000099182129;25.34000015258789;25.34000015258789;24.240001678466797;28.149999618530273 False 20.0 20.0 0.0 0.2300755977630615 1.7483022212982178 1.8 0.261 0.206 4.71 0.24 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 7327.0 1.5866406412996614 21.58052006473284 19.170000076293945 1.8 1.8 ? 1AQW False 0.055 1AQW_GSH_K 1aqw 1997-08-03 dimeric X-RAY DIFFRACTION transferase/substrate 6.5 1.8 1aqw__2__1.C_1.D__1.K 1aqw 2 artifact 17 13 1.C;1.D C;D 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D C;D 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.K D 2 1aqw__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 52.02545;-1.28795;60.78179999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.D_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 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10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12;12;10;5;9;9;10;12;13 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_A:HIS.8-.;1GUL_A:TYR.9-.;1GUL_A:PRO.10-.;1GUL_A:ARG.13-.;1GUL_A:GLY.14-.;1GUL_A:ARG.15-.;1GUL_A:MET.16-.;1GUL_A:LEU.35-.;1GUL_A:LYS.38-.;1GUL_A:LEU.41-.;1GUL_A:TYR.42-.;1GUL_A:GLN.45-.;1GUL_A:LEU.50-.;1GUL_A:PHE.52-.;1GUL_A:GLN.53-.;1GUL_A:GLN.54-.;1GUL_A:VAL.55-.;1GUL_A:PRO.56-.;1GUL_A:MET.57-.;1GUL_A:VAL.66-.;1GUL_A:GLN.67-.;1GUL_A:THR.68-.;1GUL_A:ARG.69-.;1GUL_A:SER.70-.;1GUL_A:ILE.71-.;1GUL_A:LEU.100-.;1GUL_A:GLU.104-.;1GUL_A:LEU.106-.;1GUL_A:ILE.107-.;1GUL_A:MET.108-.;1GUL_A:HIS.109-.;1GUL_A:PRO.110-.;1GUL_A:PHE.111-.;1GUL_A:TYR.212-.;1GUL_A:VAL.216-.;1GUL_A:TYR.217-.;1GUL_A:ILE.219-.;1GUL_A:PHE.220-.;1GUL_B:ARG.69-.;1GUL_B:GLU.97-.;1GUL_B:GLY.98-.;1GUL_B:LEU.100-.;1GUL_B:ASP.101-.;1GUL_B:LYS.127-.;1GUL_B:ARG.131-.;1GUL_B:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.265000343322754;10.244999885559082;10.3100004196167;9.795000076293945;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.600000381469727;14.600000381469727;13.569999694824219;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5318136215209961 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_I 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__1__1.A_1.B__1.I 1gul 1 holo 26 15 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.I A 2 1gul__1__1.I 1 I IBG SMALLMOLECULE cofactor 14 20.810571428571425;-17.17792857142857;-50.0175 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_107_type:hydrophobic_contacts;1.A_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.Q A 3 1.B_131_127;1.B_101_97;1.A_69_65;1.A_55_51;1.A_212_208;1.A_45_41;1.A_107_103;1.A_68_64;1.A_15_11;1.A_54_50;1.A_67_63 1.A_9_5;1.A_14_10;1.A_15_11;1.A_41_37;1.A_45_41;1.A_50_46;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_66_62;1.A_67_63;1.A_68_64;1.A_69_65;1.A_71_67;1.A_104_100;1.A_107_103;1.A_108_104;1.A_111_107;1.A_212_208;1.A_216_212;1.A_219_215;1.A_220_216;1.B_97_93;1.B_101_97;1.B_131_127 20.0 0.79 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.70', '59.46', '58.52'] ['49.86', '50.12', '25.52'] ['0.16', '11.85', '3.42'] ['4.73', '0.00', '3.12'] ['-24.23', '36.17', '-152.91'] ['CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '76', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '109.73', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '2.17', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.04', '0.01', '0.02', '0.10', '0.63', '1.41', '2.21', '2.19', '0.26'] ['-2.35', '2.01', '-2.07', '2.83', '-3.36', '-3.71', '4.15', '-4.47', '2.77'] ['107.79', '114.09', '114.33', '130.34', '105.43', '120.01', '122.24', '116.57', '124.53'] ['H3S'] ['2.01'] ['0.42'] ['433'] Pass IBG -915730 487 1GUL__J__IBG 0.928 0.186 70.56 1.0 28.0 1.0 B 301.0 J 2.0 . True 0.16;0.133;0.116;0.152;0.119;0.154;0.161;0.137;0.121;0.152;0.129;0.168;0.122;0.174;0.163;0.119;0.227;0.157;0.25;0.136;0.141;0.157;0.164;0.126;0.163;0.151;0.119;0.15;0.165;0.149;0.185;0.119;0.144;0.157;0.118;0.168;0.134;0.145;0.139;0.158;0.212;0.208;0.263;0.352;0.263;0.306 -0.552;-0.884;-0.592;-0.563;-0.793;-0.758;-0.54;-0.595;-0.758;-0.366;-0.545;-0.453;-0.513;-0.378;-0.141;-1.031;0.074;-0.492;1.128;-0.739;-0.719;-0.37;-0.388;-0.864;-0.271;-0.229;-0.793;-0.462;-0.375;-0.294;-0.241;-0.65;-0.667;-0.492;-1.065;-0.336;-0.815;-0.407;-0.501;-0.128;0.422;0.488;1.195;2.683;1.096;1.777 0.962;0.967;0.973;0.977;0.968;0.947;0.922;0.957;0.959;0.963;0.967;0.978;0.972;0.927;0.963;0.956;0.856;0.962;0.906;0.95;0.965;0.965;0.954;0.962;0.949;0.977;0.958;0.976;0.964;0.95;0.941;0.958;0.956;0.943;0.951;0.966;0.964;0.958;0.958;0.927;0.94;0.891;0.938;0.871;0.914;0.832 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4;10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;9;9;10;12;13;11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_A:ARG.69-.;1GUL_A:GLU.97-.;1GUL_A:GLY.98-.;1GUL_A:LEU.100-.;1GUL_A:ASP.101-.;1GUL_A:LYS.127-.;1GUL_A:ARG.131-.;1GUL_A:TYR.132-.;1GUL_B:HIS.8-.;1GUL_B:TYR.9-.;1GUL_B:PRO.10-.;1GUL_B:ARG.13-.;1GUL_B:GLY.14-.;1GUL_B:ARG.15-.;1GUL_B:MET.16-.;1GUL_B:LEU.35-.;1GUL_B:LYS.38-.;1GUL_B:LEU.41-.;1GUL_B:TYR.42-.;1GUL_B:GLN.45-.;1GUL_B:LEU.50-.;1GUL_B:PHE.52-.;1GUL_B:GLN.53-.;1GUL_B:GLN.54-.;1GUL_B:VAL.55-.;1GUL_B:PRO.56-.;1GUL_B:MET.57-.;1GUL_B:VAL.66-.;1GUL_B:GLN.67-.;1GUL_B:THR.68-.;1GUL_B:ARG.69-.;1GUL_B:SER.70-.;1GUL_B:ILE.71-.;1GUL_B:LEU.100-.;1GUL_B:GLU.104-.;1GUL_B:LEU.106-.;1GUL_B:ILE.107-.;1GUL_B:MET.108-.;1GUL_B:HIS.109-.;1GUL_B:PRO.110-.;1GUL_B:PHE.111-.;1GUL_B:TYR.212-.;1GUL_B:VAL.216-.;1GUL_B:TYR.217-.;1GUL_B:ILE.219-.;1GUL_B:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.269999504089355;10.345000267028809;9.795000076293945;10.345000267028809;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.690000534057617;14.600000381469727;12.3100004196167;15.15500020980835;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5599889755249023 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_J 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__1__1.A_1.B__1.J 1gul 1 holo 26 14 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.J B 2 1gul__1__1.J 1 J IBG SMALLMOLECULE cofactor 14 32.539678571428574;-16.4975;-33.594 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 14 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_107_type:hydrophobic_contacts;1.B_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.R B 3 1.B_67_63;1.B_15_11;1.B_68_64;1.B_69_65;1.B_55_51;1.B_107_103;1.B_212_208;1.B_45_41;1.B_54_50;1.A_131_127;1.A_101_97 1.A_97_93;1.A_101_97;1.A_131_127;1.B_9_5;1.B_14_10;1.B_15_11;1.B_41_37;1.B_45_41;1.B_50_46;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_66_62;1.B_67_63;1.B_68_64;1.B_69_65;1.B_71_67;1.B_104_100;1.B_107_103;1.B_108_104;1.B_111_107;1.B_212_208;1.B_216_212;1.B_219_215;1.B_220_216 20.0 0.8 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.68', '59.47', '58.53'] ['49.85', '50.12', '25.53'] ['0.19', '11.86', '3.43'] ['4.73', '0.00', '3.12'] ['-24.26', '36.17', '-152.92'] ['CB1,CG1,CD1', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.01', '0.03', '0.09', '0.64', '1.42', '2.22', '2.20', '0.25'] ['-2.37', '-2.07', '2.83', '-3.36', '-3.72', '4.16', '-4.48', '2.78'] ['107.73', '114.32', '130.35', '105.42', '120.01', '122.25', '116.56', '124.54'] ['H3S'] ['2.01'] ['0.41'] ['478'] Pass IBG -915731 488 1GUL__K__IBG 0.944 0.175 70.56 1.0 28.0 1.0 C 301.0 K 2.0 . True 0.144;0.128;0.117;0.146;0.12;0.141;0.121;0.157;0.279;0.151;0.249;0.157;0.126;0.137;0.167;0.158;0.134;0.124;0.141;0.123;0.151;0.121;0.133;0.127;0.119;0.141;0.143;0.151;0.14;0.162;0.16;0.149;0.166;0.179;0.18;0.292;0.228;0.215;0.15;0.129;0.133;0.152;0.126;0.192;0.174;0.154 -0.429;-0.732;-0.718;-0.727;-0.539;-0.789;-0.763;-0.492;0.667;-0.577;1.113;-0.476;-0.932;-0.659;-0.35;-0.463;-0.696;-0.617;-0.467;-0.858;-0.551;-0.703;-0.889;-0.539;-1.037;-0.719;-0.764;-0.577;-0.726;-0.156;-0.2;-0.258;-0.241;0.046;-0.022;1.768;0.578;0.465;-0.677;-0.933;-0.367;-0.563;-0.7;-0.325;-0.378;-0.335 0.961;0.968;0.979;0.953;0.969;0.96;0.975;0.96;0.829;0.933;0.856;0.972;0.979;0.952;0.934;0.966;0.984;0.976;0.965;0.947;0.944;0.984;0.966;0.955;0.979;0.96;0.932;0.968;0.956;0.935;0.948;0.954;0.964;0.892;0.919;0.883;0.928;0.835;0.937;0.947;0.976;0.969;0.951;0.926;0.9;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12;12;10;5;9;9;10;12;13 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_C:HIS.8-.;1GUL_C:TYR.9-.;1GUL_C:PRO.10-.;1GUL_C:ARG.13-.;1GUL_C:GLY.14-.;1GUL_C:ARG.15-.;1GUL_C:MET.16-.;1GUL_C:LEU.35-.;1GUL_C:LYS.38-.;1GUL_C:LEU.41-.;1GUL_C:TYR.42-.;1GUL_C:GLN.45-.;1GUL_C:LEU.50-.;1GUL_C:PHE.52-.;1GUL_C:GLN.53-.;1GUL_C:GLN.54-.;1GUL_C:VAL.55-.;1GUL_C:PRO.56-.;1GUL_C:MET.57-.;1GUL_C:VAL.66-.;1GUL_C:GLN.67-.;1GUL_C:THR.68-.;1GUL_C:ARG.69-.;1GUL_C:SER.70-.;1GUL_C:ILE.71-.;1GUL_C:LEU.100-.;1GUL_C:GLU.104-.;1GUL_C:LEU.106-.;1GUL_C:ILE.107-.;1GUL_C:MET.108-.;1GUL_C:HIS.109-.;1GUL_C:PRO.110-.;1GUL_C:PHE.111-.;1GUL_C:TYR.212-.;1GUL_C:VAL.216-.;1GUL_C:TYR.217-.;1GUL_C:ILE.219-.;1GUL_C:PHE.220-.;1GUL_D:ARG.69-.;1GUL_D:GLU.97-.;1GUL_D:GLY.98-.;1GUL_D:LEU.100-.;1GUL_D:ASP.101-.;1GUL_D:LYS.127-.;1GUL_D:ARG.131-.;1GUL_D:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.269999504089355;10.3100004196167;9.760000228881836;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.600000381469727;14.600000381469727;12.3100004196167;15.15500020980835;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.889999389648438;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5372602939605713 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_K 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__2__1.C_1.D__1.K 1gul 2 holo 26 15 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.K C 2 1gul__2__1.K 1 K IBG SMALLMOLECULE cofactor 14 37.052;22.41214285714286;32.36260714285714 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 12 26 15 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_107_type:hydrophobic_contacts;1.C_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.C_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.S C 3 1.D_131_127;1.D_97_93;1.D_101_97;1.C_69_65;1.C_55_51;1.C_212_208;1.C_45_41;1.C_107_103;1.C_68_64;1.C_15_11;1.C_54_50;1.C_67_63 1.C_9_5;1.C_14_10;1.C_15_11;1.C_41_37;1.C_45_41;1.C_50_46;1.C_53_49;1.C_54_50;1.C_55_51;1.C_56_52;1.C_66_62;1.C_67_63;1.C_68_64;1.C_69_65;1.C_71_67;1.C_104_100;1.C_107_103;1.C_108_104;1.C_111_107;1.C_212_208;1.C_216_212;1.C_219_215;1.C_220_216;1.D_97_93;1.D_101_97;1.D_131_127 20.0 0.79 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.67', '59.48', '58.53'] ['49.85', '50.12', '25.53'] ['0.20', '11.87', '3.43'] ['4.73', '0.00', '3.12'] ['-24.27', '36.15', '-152.92'] ['CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '76', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '109.73', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '2.17', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.01', '0.02', '0.03', '0.07', '0.65', '1.41', '2.23', '2.18', '0.27'] ['-2.36', '2.01', '-2.07', '2.84', '-3.36', '-3.71', '4.16', '-4.47', '2.77'] ['107.76', '114.10', '114.32', '130.37', '105.41', '120.02', '122.25', '116.58', '124.52'] ['H3S'] ['2.01'] ['0.43'] ['399'] Pass IBG -915732 489 1GUL__L__IBG 0.924 0.169 70.56 1.0 28.0 1.0 D 301.0 L 2.0 . True 0.133;0.129;0.1;0.141;0.14;0.158;0.167;0.123;0.132;0.113;0.149;0.125;0.114;0.12;0.102;0.137;0.273;0.151;0.269;0.125;0.1;0.143;0.162;0.109;0.144;0.124;0.093;0.121;0.112;0.145;0.15;0.126;0.117;0.152;0.149;0.165;0.136;0.164;0.133;0.126;0.13;0.142;0.163;0.201;0.172;0.207 -0.889;-0.933;-0.805;-0.719;-0.513;-0.713;-0.465;-0.808;-0.601;-0.96;-0.258;-0.989;-0.619;-1.051;-1.044;-0.776;0.599;-0.577;1.418;-0.877;-1.301;-0.572;-0.413;-1.078;-0.55;-0.617;-1.178;-0.887;-1.04;-0.353;-0.677;-0.553;-1.067;-0.563;-0.692;-0.379;-0.785;-0.126;-0.587;-0.588;-0.759;-0.518;-0.271;0.381;-0.252;0.35 0.966;0.963;0.973;0.96;0.97;0.942;0.907;0.955;0.934;0.964;0.935;0.954;0.961;0.955;0.968;0.949;0.903;0.915;0.827;0.943;0.977;0.941;0.923;0.96;0.945;0.964;0.969;0.958;0.969;0.968;0.937;0.969;0.96;0.969;0.946;0.943;0.957;0.908;0.95;0.959;0.963;0.894;0.9;0.875;0.908;0.864 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4;10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;9;9;10;12;13;11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_C:ARG.69-.;1GUL_C:GLU.97-.;1GUL_C:GLY.98-.;1GUL_C:LEU.100-.;1GUL_C:ASP.101-.;1GUL_C:LYS.127-.;1GUL_C:ARG.131-.;1GUL_C:TYR.132-.;1GUL_D:HIS.8-.;1GUL_D:TYR.9-.;1GUL_D:PRO.10-.;1GUL_D:ARG.13-.;1GUL_D:GLY.14-.;1GUL_D:ARG.15-.;1GUL_D:MET.16-.;1GUL_D:LEU.35-.;1GUL_D:LYS.38-.;1GUL_D:LEU.41-.;1GUL_D:TYR.42-.;1GUL_D:GLN.45-.;1GUL_D:LEU.50-.;1GUL_D:PHE.52-.;1GUL_D:GLN.53-.;1GUL_D:GLN.54-.;1GUL_D:VAL.55-.;1GUL_D:PRO.56-.;1GUL_D:MET.57-.;1GUL_D:VAL.66-.;1GUL_D:GLN.67-.;1GUL_D:THR.68-.;1GUL_D:ARG.69-.;1GUL_D:SER.70-.;1GUL_D:ILE.71-.;1GUL_D:LEU.100-.;1GUL_D:GLU.104-.;1GUL_D:LEU.106-.;1GUL_D:ILE.107-.;1GUL_D:MET.108-.;1GUL_D:HIS.109-.;1GUL_D:PRO.110-.;1GUL_D:PHE.111-.;1GUL_D:TYR.212-.;1GUL_D:VAL.216-.;1GUL_D:TYR.217-.;1GUL_D:ILE.219-.;1GUL_D:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.244999885559082;10.289999961853027;9.760000228881836;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.385000228881836;14.690000534057617;14.600000381469727;13.569999694824219;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;22.769999504089355;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5687079429626465 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_L 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__2__1.C_1.D__1.L 1gul 2 holo 26 15 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.L D 2 1gul__2__1.L 1 L IBG SMALLMOLECULE cofactor 14 20.49007142857143;22.02146428571428;43.819035714285704 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.D_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_107_type:hydrophobic_contacts;1.D_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.D_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.D_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.T D 3 1.D_67_63;1.D_15_11;1.D_68_64;1.D_69_65;1.D_55_51;1.D_107_103;1.D_212_208;1.D_45_41;1.D_54_50;1.C_131_127;1.C_101_97 1.C_97_93;1.C_101_97;1.C_131_127;1.D_9_5;1.D_14_10;1.D_15_11;1.D_41_37;1.D_45_41;1.D_50_46;1.D_53_49;1.D_54_50;1.D_55_51;1.D_56_52;1.D_66_62;1.D_67_63;1.D_68_64;1.D_69_65;1.D_71_67;1.D_104_100;1.D_107_103;1.D_108_104;1.D_111_107;1.D_212_208;1.D_216_212;1.D_219_215;1.D_220_216 20.0 0.79 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.71', '59.46', '58.52'] ['49.86', '50.12', '25.52'] ['0.16', '11.84', '3.42'] ['4.73', '0.00', '3.12'] ['-24.23', '36.18', '-152.91'] ['CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '76', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '109.73', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '2.17', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.05', '0.02', '0.03', '0.09', '0.67', '1.42', '2.19', '2.17', '0.27'] ['-2.34', '2.01', '-2.07', '2.83', '-3.37', '-3.72', '4.13', '-4.46', '2.77'] ['107.80', '114.10', '114.33', '130.35', '105.39', '120.01', '122.22', '116.58', '124.52'] ['H3S'] ['2.01'] ['0.43'] ['400'] Pass IBG -915733 490 1GUL__M__IBG 0.937 0.146 70.56 1.0 28.0 1.0 E 301.0 M 2.0 . True 0.143;0.168;0.151;0.141;0.108;0.142;0.115;0.162;0.337;0.125;0.261;0.161;0.128;0.128;0.143;0.15;0.145;0.113;0.125;0.189;0.143;0.124;0.216;0.086;0.136;0.208;0.113;0.212;0.162;0.157;0.171;0.138;0.222;0.19;0.271;0.168;0.172;0.185;0.166;0.116;0.106;0.124;0.102;0.129;0.164;0.134 -0.443;-0.122;-0.229;-0.789;-0.699;-0.777;-0.852;-0.421;1.328;-0.946;1.296;-0.425;-0.904;-0.788;-0.651;-0.563;-0.535;-0.776;-0.704;0.11;-0.651;-0.659;0.146;-1.11;-0.785;0.231;-1.125;0.288;-0.4;-0.23;-0.043;-0.416;0.566;0.213;1.312;-0.122;-0.252;0.033;-0.478;-1.089;-0.725;-0.96;-1.02;-1.043;-0.502;-0.64 0.975;0.961;0.956;0.976;0.972;0.955;0.979;0.956;0.736;0.934;0.88;0.935;0.972;0.978;0.952;0.968;0.962;0.956;0.959;0.959;0.966;0.946;0.947;0.974;0.965;0.958;0.955;0.971;0.952;0.942;0.953;0.974;0.923;0.914;0.936;0.89;0.954;0.895;0.955;0.972;0.985;0.953;0.973;0.944;0.893;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12;12;10;5;9;9;10;12;13 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_E:HIS.8-.;1GUL_E:TYR.9-.;1GUL_E:PRO.10-.;1GUL_E:ARG.13-.;1GUL_E:GLY.14-.;1GUL_E:ARG.15-.;1GUL_E:MET.16-.;1GUL_E:LEU.35-.;1GUL_E:LYS.38-.;1GUL_E:LEU.41-.;1GUL_E:TYR.42-.;1GUL_E:GLN.45-.;1GUL_E:LEU.50-.;1GUL_E:PHE.52-.;1GUL_E:GLN.53-.;1GUL_E:GLN.54-.;1GUL_E:VAL.55-.;1GUL_E:PRO.56-.;1GUL_E:MET.57-.;1GUL_E:VAL.66-.;1GUL_E:GLN.67-.;1GUL_E:THR.68-.;1GUL_E:ARG.69-.;1GUL_E:SER.70-.;1GUL_E:ILE.71-.;1GUL_E:LEU.100-.;1GUL_E:GLU.104-.;1GUL_E:LEU.106-.;1GUL_E:ILE.107-.;1GUL_E:MET.108-.;1GUL_E:HIS.109-.;1GUL_E:PRO.110-.;1GUL_E:PHE.111-.;1GUL_E:TYR.212-.;1GUL_E:VAL.216-.;1GUL_E:TYR.217-.;1GUL_E:ILE.219-.;1GUL_E:PHE.220-.;1GUL_F:ARG.69-.;1GUL_F:GLU.97-.;1GUL_F:GLY.98-.;1GUL_F:LEU.100-.;1GUL_F:ASP.101-.;1GUL_F:LYS.127-.;1GUL_F:ARG.131-.;1GUL_F:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.244999885559082;10.289999961853027;9.795000076293945;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.600000381469727;14.600000381469727;12.940000057220459;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5551004409790039 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_M 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__3__1.E_1.F__1.M 1gul 3 holo 26 15 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.M E 2 1gul__3__1.M 1 M IBG SMALLMOLECULE cofactor 14 15.89660714285714;41.92925000000001;-18.19007142857143 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.E_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_107_type:hydrophobic_contacts;1.E_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.E_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.E_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.F_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.U E 3 1.F_131_127;1.F_101_97;1.E_69_65;1.E_55_51;1.E_212_208;1.E_45_41;1.E_107_103;1.E_68_64;1.E_15_11;1.E_54_50;1.E_67_63 1.E_9_5;1.E_14_10;1.E_15_11;1.E_41_37;1.E_45_41;1.E_50_46;1.E_53_49;1.E_54_50;1.E_55_51;1.E_56_52;1.E_66_62;1.E_67_63;1.E_68_64;1.E_69_65;1.E_71_67;1.E_104_100;1.E_107_103;1.E_108_104;1.E_111_107;1.E_212_208;1.E_216_212;1.E_219_215;1.E_220_216;1.F_97_93;1.F_101_97;1.F_131_127 20.0 0.8 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.70', '59.49', '58.53'] ['49.86', '50.12', '25.53'] ['0.16', '11.88', '3.43'] ['4.73', '0.00', '3.12'] ['-24.23', '36.15', '-152.92'] ['CB1,CG1,CD1', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.06', '0.04', '0.09', '0.60', '1.40', '2.23', '2.18', '0.25'] ['-2.34', '-2.07', '2.83', '-3.35', '-3.69', '4.16', '-4.47', '2.78'] ['107.81', '114.31', '130.35', '105.46', '120.03', '122.25', '116.58', '124.54'] ['H3S'] ['2.01'] ['0.41'] ['492'] Pass IBG -915734 491 1GUL__N__IBG 0.956 0.123 70.56 1.0 28.0 1.0 F 301.0 N 2.0 . True 0.216;0.146;0.154;0.208;0.113;0.118;0.174;0.119;0.156;0.123;0.106;0.13;0.113;0.164;0.108;0.106;0.323;0.152;0.261;0.155;0.124;0.113;0.185;0.11;0.127;0.128;0.117;0.125;0.116;0.101;0.166;0.129;0.122;0.124;0.12;0.168;0.166;0.165;0.118;0.116;0.17;0.133;0.176;0.241;0.152;0.198 0.146;-0.728;-0.088;0.231;-0.873;-1.169;-0.378;-0.869;-0.258;-0.808;-0.876;-0.926;-0.632;-0.502;-0.956;-1.216;1.169;-0.563;1.296;-0.501;-0.96;-1.004;-0.124;-1.065;-0.799;-0.56;-0.822;-0.828;-0.99;-0.994;-0.478;-0.511;-0.993;-0.96;-1.041;-0.336;-0.341;-0.111;-0.801;-0.732;-0.183;-0.655;-0.081;0.991;-0.548;0.22 0.947;0.963;0.962;0.958;0.97;0.95;0.89;0.958;0.925;0.955;0.967;0.964;0.967;0.946;0.965;0.964;0.775;0.958;0.835;0.924;0.96;0.949;0.911;0.956;0.952;0.968;0.973;0.965;0.966;0.974;0.955;0.951;0.968;0.953;0.938;0.946;0.95;0.914;0.957;0.967;0.954;0.912;0.944;0.896;0.919;0.856 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4;10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;9;9;10;12;13;11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_E:ARG.69-.;1GUL_E:GLU.97-.;1GUL_E:GLY.98-.;1GUL_E:LEU.100-.;1GUL_E:ASP.101-.;1GUL_E:LYS.127-.;1GUL_E:ARG.131-.;1GUL_E:TYR.132-.;1GUL_F:HIS.8-.;1GUL_F:TYR.9-.;1GUL_F:PRO.10-.;1GUL_F:ARG.13-.;1GUL_F:GLY.14-.;1GUL_F:ARG.15-.;1GUL_F:MET.16-.;1GUL_F:LEU.35-.;1GUL_F:LYS.38-.;1GUL_F:LEU.41-.;1GUL_F:TYR.42-.;1GUL_F:GLN.45-.;1GUL_F:LEU.50-.;1GUL_F:PHE.52-.;1GUL_F:GLN.53-.;1GUL_F:GLN.54-.;1GUL_F:VAL.55-.;1GUL_F:PRO.56-.;1GUL_F:MET.57-.;1GUL_F:VAL.66-.;1GUL_F:GLN.67-.;1GUL_F:THR.68-.;1GUL_F:ARG.69-.;1GUL_F:SER.70-.;1GUL_F:ILE.71-.;1GUL_F:LEU.100-.;1GUL_F:GLU.104-.;1GUL_F:LEU.106-.;1GUL_F:ILE.107-.;1GUL_F:MET.108-.;1GUL_F:HIS.109-.;1GUL_F:PRO.110-.;1GUL_F:PHE.111-.;1GUL_F:TYR.212-.;1GUL_F:VAL.216-.;1GUL_F:TYR.217-.;1GUL_F:ILE.219-.;1GUL_F:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.035000324249268;10.244999885559082;10.289999961853027;9.795000076293945;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.600000381469727;14.600000381469727;12.940000057220459;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5396523475646973 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_N 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__3__1.E_1.F__1.N 1gul 3 holo 26 15 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.N F 2 1gul__3__1.N 1 N IBG SMALLMOLECULE cofactor 14 16.332428571428572;56.72064285714284;-4.284285714285714 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.E_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.F_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_107_type:hydrophobic_contacts;1.F_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.F_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.F_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.V F 3 1.F_67_63;1.F_15_11;1.F_68_64;1.F_69_65;1.F_55_51;1.F_107_103;1.F_212_208;1.F_45_41;1.F_54_50;1.E_131_127;1.E_101_97 1.E_97_93;1.E_101_97;1.E_131_127;1.F_9_5;1.F_14_10;1.F_15_11;1.F_41_37;1.F_45_41;1.F_50_46;1.F_53_49;1.F_54_50;1.F_55_51;1.F_56_52;1.F_66_62;1.F_67_63;1.F_68_64;1.F_69_65;1.F_71_67;1.F_104_100;1.F_107_103;1.F_108_104;1.F_111_107;1.F_212_208;1.F_216_212;1.F_219_215;1.F_220_216 20.0 0.8 27.0 1.84 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.65', '59.49', '58.52'] ['49.83', '50.12', '25.53'] ['0.23', '11.88', '3.42'] ['4.73', '0.00', '3.12'] ['-24.30', '36.15', '-152.91'] ['CB1,CG1,CD1', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.02', '0.04', '0.07', '0.64', '1.44', '2.23', '2.22', '0.23'] ['-2.36', '-2.07', '2.84', '-3.36', '-3.74', '4.16', '-4.50', '2.78'] ['107.76', '114.31', '130.37', '105.43', '119.98', '122.25', '116.54', '124.55'] ['H3S'] ['2.01'] ['0.43'] ['401'] Pass IBG -915735 492 1GUL__O__IBG 0.9 0.196 70.56 1.0 28.0 1.0 G 301.0 O 2.0 . True 0.121;0.142;0.156;0.152;0.131;0.14;0.145;0.193;0.298;0.221;0.221;0.135;0.132;0.163;0.141;0.142;0.112;0.128;0.133;0.146;0.131;0.13;0.182;0.103;0.136;0.147;0.129;0.162;0.151;0.169;0.181;0.124;0.146;0.167;0.194;0.186;0.141;0.247;0.133;0.142;0.117;0.122;0.126;0.129;0.161;0.133 -0.758;-0.518;-0.157;-0.652;-0.393;-0.802;-0.407;0.018;0.884;0.416;0.686;-0.752;-0.847;-0.284;-0.676;-0.664;-1.019;-0.56;-0.585;-0.521;-0.802;-0.571;-0.278;-0.873;-0.785;-0.634;-0.933;-0.421;-0.563;-0.052;0.1;-0.617;-0.529;-0.137;0.183;0.152;-0.711;0.927;-0.889;-0.776;-0.579;-0.989;-0.7;-1.043;-0.54;-0.655 0.97;0.95;0.944;0.967;0.97;0.952;0.986;0.94;0.733;0.938;0.885;0.951;0.966;0.943;0.959;0.967;0.942;0.967;0.974;0.976;0.965;0.966;0.968;0.984;0.975;0.966;0.95;0.956;0.95;0.93;0.942;0.958;0.938;0.908;0.922;0.909;0.939;0.836;0.975;0.965;0.979;0.961;0.927;0.939;0.879;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12;12;10;5;9;9;10;12;13 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11;11;9;4;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_G:HIS.8-.;1GUL_G:TYR.9-.;1GUL_G:PRO.10-.;1GUL_G:ARG.13-.;1GUL_G:GLY.14-.;1GUL_G:ARG.15-.;1GUL_G:MET.16-.;1GUL_G:LEU.35-.;1GUL_G:LYS.38-.;1GUL_G:LEU.41-.;1GUL_G:TYR.42-.;1GUL_G:GLN.45-.;1GUL_G:LEU.50-.;1GUL_G:PHE.52-.;1GUL_G:GLN.53-.;1GUL_G:GLN.54-.;1GUL_G:VAL.55-.;1GUL_G:PRO.56-.;1GUL_G:MET.57-.;1GUL_G:VAL.66-.;1GUL_G:GLN.67-.;1GUL_G:THR.68-.;1GUL_G:ARG.69-.;1GUL_G:SER.70-.;1GUL_G:ILE.71-.;1GUL_G:LEU.100-.;1GUL_G:GLU.104-.;1GUL_G:LEU.106-.;1GUL_G:ILE.107-.;1GUL_G:MET.108-.;1GUL_G:HIS.109-.;1GUL_G:PRO.110-.;1GUL_G:PHE.111-.;1GUL_G:TYR.212-.;1GUL_G:VAL.216-.;1GUL_G:TYR.217-.;1GUL_G:ILE.219-.;1GUL_G:PHE.220-.;1GUL_H:ARG.69-.;1GUL_H:GLU.97-.;1GUL_H:GLY.98-.;1GUL_H:LEU.100-.;1GUL_H:ASP.101-.;1GUL_H:LYS.127-.;1GUL_H:ARG.131-.;1GUL_H:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.244999885559082;10.3100004196167;9.795000076293945;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.385000228881836;14.690000534057617;14.600000381469727;13.569999694824219;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.524999618530273;22.769999504089355;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5922689437866211 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_O 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__4__1.G_1.H__1.O 1gul 4 holo 26 15 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.O G 2 1gul__4__1.O 1 O IBG SMALLMOLECULE cofactor 14 54.99853571428571;20.368642857142863;-2.910071428571428 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.G_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_107_type:hydrophobic_contacts;1.G_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.G_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.G_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.H_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.H_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.W G 3 1.H_131_127;1.H_101_97;1.G_69_65;1.G_55_51;1.G_212_208;1.G_45_41;1.G_107_103;1.G_68_64;1.G_15_11;1.G_54_50;1.G_67_63 1.G_9_5;1.G_14_10;1.G_15_11;1.G_41_37;1.G_45_41;1.G_50_46;1.G_53_49;1.G_54_50;1.G_55_51;1.G_56_52;1.G_66_62;1.G_67_63;1.G_68_64;1.G_69_65;1.G_71_67;1.G_104_100;1.G_107_103;1.G_108_104;1.G_111_107;1.G_212_208;1.G_216_212;1.G_219_215;1.G_220_216;1.H_97_93;1.H_101_97;1.H_131_127 20.0 0.79 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.69', '59.48', '58.49'] ['49.86', '50.12', '25.51'] ['0.18', '11.87', '3.38'] ['4.73', '0.00', '3.12'] ['-24.25', '36.16', '-152.88'] ['CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '76', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '109.73', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '2.17', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.04', '0.06', '0.03', '0.08', '0.64', '1.40', '2.19', '2.17', '0.25'] ['-2.35', '2.03', '-2.07', '2.83', '-3.36', '-3.70', '4.14', '-4.46', '2.77'] ['107.79', '114.14', '114.32', '130.36', '105.42', '120.02', '122.22', '116.59', '124.53'] ['H3S'] ['2.01'] ['0.43'] ['393'] Pass IBG -915736 493 1GUL__P__IBG 0.932 0.186 70.56 1.0 28.0 1.0 H 301.0 P 2.0 . True 0.159;0.182;0.144;0.114;0.147;0.162;0.138;0.156;0.139;0.158;0.153;0.155;0.16;0.137;0.132;0.099;0.179;0.224;0.22;0.313;0.146;0.134;0.117;0.137;0.106;0.159;0.115;0.088;0.12;0.171;0.12;0.133;0.101;0.112;0.122;0.121;0.23;0.151;0.148;0.173;0.167;0.235;0.264;0.21;0.214;0.218;0.21 -0.093;-0.278;-0.752;-0.619;-0.634;-0.219;-0.941;-0.602;-0.564;-0.229;-0.351;-0.171;-0.552;-0.313;-0.901;-1.089;-0.18;0.04;0.401;2.088;-0.614;-0.818;-0.947;-0.726;-1.115;-0.33;-0.747;-1.252;-0.902;-0.3;-0.717;-0.889;-0.901;-1.141;-0.989;-1.029;0.543;-0.563;-0.363;-0.014;0.001;0.754;1.341;0.418;0.579;0.43;0.393 0.951;0.968;0.965;0.965;0.966;0.954;0.963;0.892;0.96;0.953;0.931;0.918;0.943;0.963;0.934;0.965;0.909;0.883;0.936;0.891;0.932;0.966;0.965;0.944;0.977;0.939;0.969;0.976;0.967;0.959;0.957;0.975;0.966;0.96;0.961;0.946;0.939;0.956;0.912;0.95;0.968;0.955;0.884;0.939;0.885;0.905;0.877 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.38;20.12;19.57;36.15;27.14;92.26;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;1.62;2.81;9.85;10.22;6.17;3.05;17.39;7.1;19.34;7.21;2.67;3.56;5.22;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;1.0;2.36;8.45;12.15;1.77;3.77;14.68;33.03;6.91;7.02;12.38;11.43;19.18;13.43;6.89;6.9;114.42;3.96;1.93;6.36;12.6;4.26;23.64;14.16;66.89;94.72;9.97;69.95;7.37;3.84;8.16;8.0;7.62;9.15;3.85;7.21;1.0;1.61;1.0;21.4;10.78;10.93;15.06;21.54;12.77;12.97;9.21;10.18;4.88;6.8;14.76;9.55;13.9;13.27;11.18;11.92;17.29;10.61;8.41;10.47;8.46;9.58;12.04;6.12;17.79;18.65;1.52;1.37;9.85;14.04;12.54;9.16;15.29;7.69;1.0;1.0;19.0;12.92;18.59;20.6;1.0;1.0;9.54;9.47;9.02;5.35;14.9;20.18;3.97;5.24;3.67;14.51;9.5;22.97;12.46;6.25;7.96;16.37;16.9;7.02;7.94;11.15;5.61;17.76;10.55;19.28;29.56;7.52;13.89;9.47;11.29;29.25;27.02;32.21;38.46;26.43;60.64;131.05;170.26;174.3;19.89;18.47;22.31;20.5;19.14;22.37;14.45;6.97;18.09;22.08;21.45;23.96;34.68;69.13;82.25;76.28;94.37;79.12;95.12;96.88;10.39;8.91;24.32;24.96;7.27;23.17;9.01;36.3;19.47;8.69;4.38;11.49;9.66;1.64;3.51;1.06;1.0;9.94;7.21;11.24;6.58;1.0;2.96;7.87;6.49;6.37;6.34;5.29;5.74;5.09;13.57;14.23;3.56;13.24;42.24;114.27;50.32;11.15;11.09;14.96;10.27;9.52;12.31;1.0;45.37;19.84;10.42;9.57;14.69;8.7;8.03;3.46;4.29;11.3;4.11;9.83;19.45;1.0;4.11;3.84;5.04;3.72;5.29;10.86;5.14;11.13;16.68;5.94;1.0;5.48;11.95;3.67;9.76;15.83;1.21;11.12;3.11;10.31;11.82;1.0;1.0;2.4;19.99;14.45;7.66;5.71;12.38;12.68;4.93;9.64;1.0;12.11;11.05;13.17;15.74;2.87;2.19;16.62;10.38;32.64;27.33;22.95;7.66;3.53;9.97;14.94;1.0;15.34;4.81;3.49;9.08;13.77;2.6;2.12;1.0;1.0;6.88;3.94;8.49;13.34;4.11;8.88;2.21;1.0;3.47;3.16;10.6;15.54;4.44;1.0;11.35;33.25;12.49;7.8;6.1;14.47;13.94;1.05;1.18;1.0;6.5;5.24;4.29;16.36;26.57;7.23;2.25;6.37;1.0;6.24;11.25;14.93;18.42;16.55;34.2;42.91;38.79;12.04;8.78;13.15;19.76;13.77;19.62;21.17;19.59;19.93;19.1;12.54;9.73;21.0;31.35;7.4;3.83;9.25;15.41;9.17;23.69;30.42;4.06;7.88;8.51;16.26;11.45;17.14;8.93;20.7;19.94;24.87;22.05;18.24;23.41;21.68;31.3;20.53;34.43;44.89;44.17;24.68;23.39;26.73;27.42;27.02;24.78;30.89;26.74;31.47;36.69;39.94;37.04;57.37;62.6;69.49;73.92;74.53;80.38;63.6;26.47;21.54;32.02;34.29;23.46;21.97;22.56;18.18;31.03;29.59;44.12;60.72;33.7;34.38;36.48;38.85;36.82;41.89;38.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;10;5;9;9;10;12;13;11;13;8;12;5;12;9;9;10;9;13;10;9;12;10;10;8;8;9;8;10;8;12;7;9;9;10;9;9;9;11;8;12;13;8;13;9;12 6;11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 6;11;9;4;8;8;9;11;12;10;12;7;11;4;11;8;8;9;8;12;9;8;11;9;9;7;7;8;7;9;7;11;6;8;8;9;8;8;8;10;7;11;12;7;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUL_F:SER.176-.;1GUL_G:ARG.69-.;1GUL_G:GLU.97-.;1GUL_G:GLY.98-.;1GUL_G:LEU.100-.;1GUL_G:ASP.101-.;1GUL_G:LYS.127-.;1GUL_G:ARG.131-.;1GUL_G:TYR.132-.;1GUL_H:HIS.8-.;1GUL_H:TYR.9-.;1GUL_H:PRO.10-.;1GUL_H:ARG.13-.;1GUL_H:GLY.14-.;1GUL_H:ARG.15-.;1GUL_H:MET.16-.;1GUL_H:LEU.35-.;1GUL_H:LYS.38-.;1GUL_H:LEU.41-.;1GUL_H:TYR.42-.;1GUL_H:GLN.45-.;1GUL_H:LEU.50-.;1GUL_H:PHE.52-.;1GUL_H:GLN.53-.;1GUL_H:GLN.54-.;1GUL_H:VAL.55-.;1GUL_H:PRO.56-.;1GUL_H:MET.57-.;1GUL_H:VAL.66-.;1GUL_H:GLN.67-.;1GUL_H:THR.68-.;1GUL_H:ARG.69-.;1GUL_H:SER.70-.;1GUL_H:ILE.71-.;1GUL_H:LEU.100-.;1GUL_H:GLU.104-.;1GUL_H:LEU.106-.;1GUL_H:ILE.107-.;1GUL_H:MET.108-.;1GUL_H:HIS.109-.;1GUL_H:PRO.110-.;1GUL_H:PHE.111-.;1GUL_H:TYR.212-.;1GUL_H:VAL.216-.;1GUL_H:TYR.217-.;1GUL_H:ILE.219-.;1GUL_H:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 28.0 28.0 0.0 False 37.15;7.63;7.03;19.4;43.52;6.19;24.61;18.75;36.14;39.29;38.11;29.74;26.16;43.28;46.76;27.44;23.21;26.89;47.64;83.82;300.0;300.0;5.69;31.59;90.26;15.35;300.0;300.0 37.14999771118164;7.630000114440918;7.03000020980835;19.399999618530273;43.52000045776367;6.190000057220459;24.610000610351562;18.75;36.13999938964844;39.290000915527344;38.1099967956543;29.740001678466797;26.15999984741211;43.28000259399414;46.76000213623047;27.440000534057617;23.21000099182129;26.889999389648438;47.63999938964844;83.81999969482422;300.0;300.0;5.690000057220459;31.59000015258789;90.25999450683594;15.350000381469727;300.0;300.0 10.220000267028809;10.269999504089355;10.3100004196167;9.760000228881836;10.3100004196167;11.120000839233398;11.120000839233398;13.079999923706055;14.6850004196167;12.460000038146973;14.600000381469727;14.600000381469727;12.940000057220459;14.960000038146973;17.21000099182129;19.30500030517578;18.945000648498535;23.190000534057617;26.889999389648438;23.170000076293945;23.389999389648438;17.280000686645508;15.350000381469727;12.539999961853027;14.510000228881836;13.214999675750732;15.539999961853027;18.420000076293945 False 28.0 28.0 0.0 0.5670180320739746 4.540411710739136 2.7 0.2600 0.248 19.84 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.18 0.4 14656.0 2.295147774012098 24.405458556382417 14.03000020980835 2.7 2.7 3.5 1GUL True 0.012 False True 1GUL_IBG_P 1gul 1998-06-10 tetrameric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 7.0 2.7 1gul__4__1.G_1.H__1.P 1gul 4 holo 26 15 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.P H 2 1gul__4__1.P 1 P IBG SMALLMOLECULE cofactor 14 54.65332142857143;33.548321428571434;-18.16982142857143 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 11 26 15 1.G_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.H_45_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_107_type:hydrophobic_contacts;1.H_15_type:pi_cation__lig_group:Aromatic__protcharged:True;1.H_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_212_type:halogen_bonds__donortype:I__acceptortype:O3;1.H_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__O15217-2,UniProt__O15217,UniProt__O15217-1 1.X H 3 1.H_67_63;1.H_15_11;1.H_68_64;1.H_69_65;1.H_55_51;1.H_107_103;1.H_212_208;1.H_45_41;1.H_54_50;1.G_131_127;1.G_101_97 1.G_97_93;1.G_101_97;1.G_131_127;1.H_9_5;1.H_14_10;1.H_15_11;1.H_41_37;1.H_45_41;1.H_50_46;1.H_53_49;1.H_54_50;1.H_55_51;1.H_56_52;1.H_66_62;1.H_67_63;1.H_68_64;1.H_69_65;1.H_71_67;1.H_104_100;1.H_107_103;1.H_108_104;1.H_111_107;1.H_212_208;1.H_216_212;1.H_219_215;1.H_220_216 20.0 0.79 27.0 1.83 35.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA2,CB2,SG2,CS'] ['677', '47', '96'] ['119.70', '59.51', '58.51'] ['49.86', '50.12', '25.52'] ['0.16', '11.89', '3.41'] ['4.73', '0.00', '3.12'] ['-24.23', '36.13', '-152.90'] ['CB1,CG1,CD1', 'O32,C3,CA3', 'O31,C3,O32', 'C1S,CS,SG2', 'CS,C1S,C2S', 'C6S,C1S,C2S', 'C3S,C2S,C1S', 'C3S,C2S,I2S'] ['372', '303', '9832', '687', '50', '57', '50', '959'] ['113.04', '122.68', '123.30', '114.22', '123.29', '117.05', '121.70', '117.62'] ['2.23', '4.04', '2.49', '2.62', '0.88', '1.25', '1.15', '2.49'] ['0.06', '0.03', '0.09', '0.63', '1.45', '2.21', '2.19', '0.27'] ['-2.34', '-2.07', '2.83', '-3.36', '-3.75', '4.15', '-4.48', '2.77'] ['107.80', '114.32', '130.35', '105.44', '119.98', '122.24', '116.57', '124.51'] ['H3S'] ['2.01'] ['0.43'] ['395'] Pass IBG -915889 646 1GUH__E__GSB 0.912 0.16 22.83 1.0 27.0 1.0 A 223.0 E 2.0 . True 0.121;0.166;0.09;0.133;0.185;0.148;0.114;0.159;0.157;0.23;0.146;0.168;0.121;0.19;0.147;0.112;0.114;0.147;0.099;0.284;0.194;0.179;0.155;0.158;0.111;0.139;0.114;0.152;0.106;0.27;0.218;0.208;0.184;0.145;0.173;0.196;0.198;0.298;0.186;0.234;0.244;0.266;0.176;0.199;0.149;0.223;0.177;0.153;0.138;0.133 -0.838;-0.241;-1.114;-0.889;0.324;-0.702;-0.867;-0.444;-0.492;0.689;-0.727;-0.336;-0.889;-0.061;-0.601;-1.019;-0.761;-0.378;-1.315;1.503;-0.011;0.143;-0.615;-0.13;-1.156;-0.812;-1.111;-0.563;-1.216;1.111;0.735;0.389;0.17;-0.288;-0.265;-0.126;0.449;1.168;-0.044;0.739;0.495;1.2;-0.353;-0.09;-0.154;0.81;-0.019;-0.77;-0.827;-0.655 0.961;0.928;0.982;0.95;0.956;0.959;0.968;0.922;0.958;0.89;0.928;0.965;0.958;0.912;0.956;0.974;0.966;0.951;0.962;0.88;0.927;0.971;0.949;0.938;0.97;0.965;0.971;0.967;0.964;0.923;0.808;0.895;0.91;0.886;0.938;0.876;0.936;0.76;0.919;0.942;0.871;0.876;0.952;0.974;0.961;0.96;0.936;0.942;0.937;0.951 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;6;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;9;9;8;8;9;7;9;10;6;12;9;12;12;12;12;10;5;6;9;10;12;13 12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12;11;9;4;5;8;9;11;12 12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12;11;9;4;5;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L 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21.2;21.2;21.2;21.2;21.2;25.21;25.21;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21 21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129 18.290000915527344;18.979999542236328;17.64000129699707;17.64000129699707;16.720001220703125;21.200000762939453;21.200000762939453;21.200000762939453;21.760000228881836;21.480000495910645;23.21000099182129;23.64000129699707;21.760000228881836;23.64000129699707;24.469999313354492;24.469999313354492;24.469999313354492;23.64000129699707;23.28499984741211;23.35999870300293;24.43000030517578;25.21000099182129;28.220001220703125;32.44000244140625;32.44000244140625;28.220001220703125;25.21000099182129 False 27.0 27.0 0.0 0.4107036590576172 1.5829405784606934 2.6 NotAvailable 0.229 2.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.6 1.02 7292.0 1.683564334947062 35.07640156337866 26.71000099182129 2.6 1GUH True False False 1GUH_GSB_E 1guh 1993-02-24 dimeric X-RAY DIFFRACTION TRANSFERASE 2.6 1guh__1__1.A_1.B__1.E 1guh 1 holo 28 10 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.E A 2 1guh__1__1.E 1 E GSB SMALLMOLECULE cofactor 14 83.02707407407408;28.905000000000005;14.952 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 28 10 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_106_type:hydrophobic_contacts;1.A_221_type:hydrophobic_contacts;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A_53_52;1.A_106_105;1.A_44_43;1.A_221_220;1.A_54_53;1.A_67_66;1.B_130_129;1.B_100_99 1.A_8_7;1.A_9_8;1.A_13_12;1.A_14_13;1.A_40_39;1.A_44_43;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_70_69;1.A_106_105;1.A_107_106;1.A_110_109;1.A_207_206;1.A_212_211;1.A_215_214;1.A_219_218;1.A_221_220;1.B_96_95;1.B_100_99;1.B_126_125;1.B_130_129 21.0 0.83 26.0 0.76 33.0 "[""C1',C',SG2,CB2""]" ['1516'] ['69.36'] ['25.60'] ['0.31'] ['2.31'] ['-143.27'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.37', '-2.00'] ['1.22', '1.24'] Fail GSB -915890 647 1GUH__F__GSB 0.919 0.169 22.83 1.0 27.0 1.0 B 223.0 F 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;6;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;9;9;8;8;9;7;9;10;6;12;9;12;12;12 11;9;4;5;8;8;9;11;12;12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12 11;9;4;5;8;8;9;11;12;12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUH_A:ARG.68-.;1GUH_A:GLU.96-.;1GUH_A:GLY.97-.;1GUH_A:ALA.99-.;1GUH_A:ASP.100-.;1GUH_A:LEU.101-.;1GUH_A:LYS.126-.;1GUH_A:ARG.130-.;1GUH_A:TYR.131-.;1GUH_B:TYR.8-.;1GUH_B:PHE.9-.;1GUH_B:ALA.11-.;1GUH_B:ARG.12-.;1GUH_B:GLY.13-.;1GUH_B:ARG.14-.;1GUH_B:MET.15-.;1GUH_B:ILE.34-.;1GUH_B:LEU.40-.;1GUH_B:ASP.41-.;1GUH_B:ARG.44-.;1GUH_B:LEU.49-.;1GUH_B:PHE.51-.;1GUH_B:GLN.52-.;1GUH_B:GLN.53-.;1GUH_B:VAL.54-.;1GUH_B:PRO.55-.;1GUH_B:MET.56-.;1GUH_B:LEU.64-.;1GUH_B:VAL.65-.;1GUH_B:GLN.66-.;1GUH_B:THR.67-.;1GUH_B:ARG.68-.;1GUH_B:ALA.69-.;1GUH_B:ILE.70-.;1GUH_B:GLU.103-.;1GUH_B:ILE.105-.;1GUH_B:LEU.106-.;1GUH_B:LEU.107-.;1GUH_B:LEU.108-.;1GUH_B:PRO.109-.;1GUH_B:VAL.110-.;1GUH_B:MET.207-.;1GUH_B:SER.211-.;1GUH_B:LEU.212-.;1GUH_B:GLU.214-.;1GUH_B:ALA.215-.;1GUH_B:ARG.216-.;1GUH_B:ILE.218-.;1GUH_B:PHE.219-.;1GUH_B:ARG.220-.;1GUH_B:PHE.221-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 27.0 27.0 0.0 False 21.2;21.2;21.2;21.2;21.2;25.21;25.21;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21 21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129 18.290000915527344;18.979999542236328;17.64000129699707;17.64000129699707;16.720001220703125;21.200000762939453;21.200000762939453;21.200000762939453;21.760000228881836;21.480000495910645;23.21000099182129;23.64000129699707;21.760000228881836;23.64000129699707;24.469999313354492;24.469999313354492;24.469999313354492;23.64000129699707;23.28499984741211;23.35999870300293;24.43000030517578;25.21000099182129;28.220001220703125;32.44000244140625;32.44000244140625;28.220001220703125;25.21000099182129 False 27.0 27.0 0.0 0.385218858718872 1.5829405784606934 2.6 NotAvailable 0.229 2.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.6 1.02 7292.0 1.683564334947062 35.07640156337866 26.71000099182129 2.6 1GUH True False False 1GUH_GSB_F 1guh 1993-02-24 dimeric X-RAY DIFFRACTION TRANSFERASE 2.6 1guh__1__1.A_1.B__1.F 1guh 1 holo 28 11 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.F B 2 1guh__1__1.F 1 F GSB SMALLMOLECULE cofactor 14 71.89462962962963;10.773888888888889;20.73625925925926 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 28 11 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_106_type:hydrophobic_contacts;1.B_221_type:hydrophobic_contacts;1.B_221_type:hydrophobic_contacts;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.B_44_43;1.B_67_66;1.B_106_105;1.B_221_220;1.B_53_52;1.B_54_53;1.A_100_99;1.A_130_129 1.A_96_95;1.A_100_99;1.A_126_125;1.A_130_129;1.B_8_7;1.B_9_8;1.B_13_12;1.B_14_13;1.B_40_39;1.B_44_43;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_70_69;1.B_106_105;1.B_107_106;1.B_110_109;1.B_207_206;1.B_212_211;1.B_215_214;1.B_219_218;1.B_221_220 21.0 0.83 26.0 0.75 33.0 "[""C1',C',SG2,CB2""]" ['1516'] ['69.34'] ['25.58'] ['0.28'] ['2.31'] ['-143.24'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.38', '-2.00'] ['1.22', '1.24'] Fail GSB -915891 648 1GUH__G__GSB 0.931 0.155 22.83 1.0 27.0 1.0 C 223.0 G 2.0 . 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CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G C 2 1guh__2__1.G 1 G GSB SMALLMOLECULE cofactor 14 70.3145925925926;12.460037037037038;73.85151851851853 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 28 10 1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_106_type:hydrophobic_contacts;1.C_221_type:hydrophobic_contacts;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C_53_52;1.C_106_105;1.C_44_43;1.C_221_220;1.C_54_53;1.C_67_66;1.D_130_129;1.D_100_99 1.C_8_7;1.C_9_8;1.C_13_12;1.C_14_13;1.C_40_39;1.C_44_43;1.C_51_50;1.C_52_51;1.C_53_52;1.C_54_53;1.C_55_54;1.C_65_64;1.C_66_65;1.C_67_66;1.C_68_67;1.C_70_69;1.C_106_105;1.C_107_106;1.C_110_109;1.C_207_206;1.C_212_211;1.C_215_214;1.C_219_218;1.C_221_220;1.D_96_95;1.D_100_99;1.D_126_125;1.D_130_129 21.0 0.83 26.0 0.75 33.0 "[""C1',C',SG2,CB2""]" ['1516'] ['69.37'] ['25.60'] ['0.32'] ['2.31'] ['-143.28'] ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.39'] ['1.22'] Fail GSB -915892 649 1GUH__H__GSB 0.919 0.18 22.83 1.0 27.0 1.0 D 223.0 H 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;6;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;9;9;8;8;9;7;9;10;6;12;9;12;12;12 11;9;4;5;8;8;9;11;12;12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12 11;9;4;5;8;8;9;11;12;12;11;5;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;8;8;7;7;8;6;8;9;5;11;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GUH_C:ARG.68-.;1GUH_C:GLU.96-.;1GUH_C:GLY.97-.;1GUH_C:ALA.99-.;1GUH_C:ASP.100-.;1GUH_C:LEU.101-.;1GUH_C:LYS.126-.;1GUH_C:ARG.130-.;1GUH_C:TYR.131-.;1GUH_D:TYR.8-.;1GUH_D:PHE.9-.;1GUH_D:ALA.11-.;1GUH_D:ARG.12-.;1GUH_D:GLY.13-.;1GUH_D:ARG.14-.;1GUH_D:MET.15-.;1GUH_D:ILE.34-.;1GUH_D:LEU.40-.;1GUH_D:ASP.41-.;1GUH_D:ARG.44-.;1GUH_D:LEU.49-.;1GUH_D:PHE.51-.;1GUH_D:GLN.52-.;1GUH_D:GLN.53-.;1GUH_D:VAL.54-.;1GUH_D:PRO.55-.;1GUH_D:MET.56-.;1GUH_D:LEU.64-.;1GUH_D:VAL.65-.;1GUH_D:GLN.66-.;1GUH_D:THR.67-.;1GUH_D:ARG.68-.;1GUH_D:ALA.69-.;1GUH_D:ILE.70-.;1GUH_D:GLU.103-.;1GUH_D:ILE.105-.;1GUH_D:LEU.106-.;1GUH_D:LEU.107-.;1GUH_D:LEU.108-.;1GUH_D:PRO.109-.;1GUH_D:VAL.110-.;1GUH_D:MET.207-.;1GUH_D:SER.211-.;1GUH_D:LEU.212-.;1GUH_D:GLU.214-.;1GUH_D:ALA.215-.;1GUH_D:ARG.216-.;1GUH_D:ILE.218-.;1GUH_D:PHE.219-.;1GUH_D:ARG.220-.;1GUH_D:PHE.221-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 27.0 27.0 0.0 False 21.2;21.2;21.2;21.2;21.2;25.21;25.21;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;21.2;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21;25.21 21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;21.200000762939453;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129;25.21000099182129 18.290000915527344;18.979999542236328;17.64000129699707;17.64000129699707;16.720001220703125;21.200000762939453;21.200000762939453;21.200000762939453;21.760000228881836;21.480000495910645;23.21000099182129;23.64000129699707;21.760000228881836;23.64000129699707;24.469999313354492;24.469999313354492;24.469999313354492;23.64000129699707;23.28499984741211;23.35999870300293;24.43000030517578;25.21000099182129;28.220001220703125;32.44000244140625;32.44000244140625;28.220001220703125;25.21000099182129 False 27.0 27.0 0.0 0.3705902099609375 1.5829405784606934 2.6 NotAvailable 0.229 2.7 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 77.6 1.02 7292.0 1.683564334947062 35.07640156337866 26.71000099182129 2.6 1GUH True False False 1GUH_GSB_H 1guh 1993-02-24 dimeric X-RAY DIFFRACTION TRANSFERASE 2.6 1guh__2__1.C_1.D__1.H 1guh 2 holo 28 10 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.H D 2 1guh__2__1.H 1 H GSB SMALLMOLECULE cofactor 14 79.59599999999999;31.044037037037032;66.46362962962964 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H] 397.1307564560006 -0.2024999999999971 5.0 8.0 1.0 27.0 False False False False 8 28 10 1.C_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_106_type:hydrophobic_contacts;1.D_221_type:hydrophobic_contacts;1.D_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 221;221 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042708,SCOP2B__8042707,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.D_44_43;1.D_67_66;1.D_106_105;1.D_221_220;1.D_53_52;1.D_54_53;1.C_100_99;1.C_130_129 1.C_96_95;1.C_100_99;1.C_126_125;1.C_130_129;1.D_8_7;1.D_9_8;1.D_13_12;1.D_14_13;1.D_40_39;1.D_44_43;1.D_51_50;1.D_52_51;1.D_53_52;1.D_54_53;1.D_55_54;1.D_65_64;1.D_66_65;1.D_67_66;1.D_68_67;1.D_70_69;1.D_106_105;1.D_107_106;1.D_110_109;1.D_207_206;1.D_212_211;1.D_215_214;1.D_219_218;1.D_221_220 21.0 0.84 26.0 0.75 33.0 "[""C1',C',SG2,CB2""]" ['1516'] ['69.34'] ['25.58'] ['0.28'] ['2.31'] ['-143.24'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.40', '-2.02'] ['1.22', '1.23'] Fail GSB -933002 69 5AIV__F__GSH 0.839 0.148 28.32 1.0 20.0 1.0 A 1201.0 F 3.0 . True 0.106;0.154;0.093;0.104;0.07;0.113;0.147;0.166;0.136;0.337;0.226;0.253;0.18;0.187;0.126;0.104;0.138;0.106;0.098;0.118;0.101;0.137;0.141;0.165;0.133;0.096;0.095;0.11;0.092;0.124;0.112;0.094;0.1;0.108;0.12;0.086;0.101;0.232;0.072 -0.247;0.696;-0.541;-0.641;-0.764;-0.508;0.574;0.777;0.162;2.877;2.558;2.361;0.248;1.179;0.118;-0.191;-0.327;-0.453;-0.354;-0.207;-0.387;-0.091;0.323;0.736;0.314;-0.658;-0.571;-0.207;-0.508;0.147;-0.121;-0.411;-0.495;-0.213;-0.19;-0.708;-0.399;nan;nan 0.929;0.852;0.93;0.959;0.976;0.935;0.97;0.965;0.984;0.705;0.497;0.659;0.589;0.856;0.932;0.96;0.916;0.944;0.956;0.936;0.934;0.975;0.978;0.979;0.968;0.964;0.976;0.945;0.941;0.968;0.96;0.972;0.973;0.974;0.974;0.976;0.942;0.693;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.66;24.46;24.73;24.8;24.19;23.05;21.1;22.89;21.27;22.16;21.59;21.58;24.88;25.43;25.74;25.79;25.68;26.62;27.71;27.36;27.84;27.57;27.79;24.86;24.35;23.32;23.2;25.04;27.06;32.91;30.3;22.12;20.93;20.08;19.39;20.62;20.2;18.67;18.01;18.77;18.19;18.37;19.62;18.95;18.73;18.09;18.25;18.48;18.27;18.31;18.65;19.68;22.38;26.02;26.65;27.93;27.42;18.2;18.16;17.95;18.15;18.31;17.06;16.07;15.78;15.56;16.26;15.98;16.11;17.32;15.57;15.4;15.33;15.31;15.6;15.42;15.72;15.69;45.88;47.15;47.83;48.07;47.13;48.09;49.05;49.49;48.99;51.24;51.31;51.57;51.6;51.04;50.33;49.97;49.26;49.65;49.43;48.8;48.94;48.42;48.21;51.81;51.94;52.04;52.37;51.96;51.9;51.82;48.96;48.26;47.83;47.86;48.22;47.62;46.69;46.15;45.63;40.4;38.58;37.01;36.9;38.81;38.79;39.43;39.22;31.01;29.2;28.42;28.17;29.21;27.81;26.76;27.14;24.98;25.71;25.87;27.42;26.33;25.54;25.21;24.78;24.17;23.76;23.37;24.19;24.07;25.54;27.07;27.65;23.55;23.4;23.27;22.82;23.28;23.84;23.29;24.95;23.44;23.83;24.11;24.32;23.81;23.43;23.48;24.43;24.86;25.13;25.31;24.94;25.04;24.73;25.12;21.57;20.04;18.85;18.58;19.78;19.05;17.74;18.06;17.55;17.49;17.83;17.11;16.6;16.18;16.89;17.14;16.61;15.76;15.38;16.06;16.17;15.98;16.05;16.22;16.72;15.91;15.88;15.95;16.07;15.82;15.78;15.37;15.25;15.85;15.68;15.73;15.56;15.61;15.92;15.9;16.05;15.84;16.05;16.31;15.97;17.69;14.66;14.88;14.82;15.02;14.81;15.45;16.65;15.82;18.21;19.0;19.32;19.42;18.7;20.13;19.7;20.36;20.63;20.38;20.35;20.59;20.11;20.56;20.43;20.54;20.32;20.65;21.66;20.61;21.33;22.3;22.92;23.02;22.36;12.62;12.4;12.21;11.98;12.66;13.34;14.71;13.52;15.09;13.86;14.55;16.46;15.09;14.97;14.87;14.51;14.95;14.7;14.7;14.33;14.51;14.55;15.45;15.49;16.6;14.13;13.82;13.85;13.55;13.91;12.71;13.64;14.49;14.88;14.75;14.28;14.78;15.23;16.21;14.86;15.61;16.18;16.77;16.71;16.52;16.67;17.97;15.35;16.97;17.16;17.28;17.07;17.04;17.03;17.88;15.02;16.57;16.08;15.63;49.45;49.05;48.25;46.76;45.87;44.36;43.61;43.37;43.05;42.31;41.54;43.01;43.69;39.62;38.9;37.97;37.61;37.74;38.79;37.86;37.47;37.68;20.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;22;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;22;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;22;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIV_A:TYR.8-.;5AIV_A:PHE.9-.;5AIV_A:MET.11-.;5AIV_A:ARG.12-.;5AIV_A:GLY.13-.;5AIV_A:ARG.14-.;5AIV_A:ALA.15-.;5AIV_A:ILE.17-.;5AIV_A:ILE.18-.;5AIV_A:GLN.36-.;5AIV_A:TRP.39-.;5AIV_A:PRO.40-.;5AIV_A:LYS.43-.;5AIV_A:LEU.46-.;5AIV_A:PHE.48-.;5AIV_A:GLY.49-.;5AIV_A:LYS.50-.;5AIV_A:ILE.51-.;5AIV_A:PRO.52-.;5AIV_A:ILE.53-.;5AIV_A:HIS.62-.;5AIV_A:GLN.63-.;5AIV_A:SER.64-.;5AIV_A:LEU.65-.;5AIV_A:ALA.66-.;5AIV_A:ILE.67-.;5AIV_A:ASP.96-.;5AIV_A:SER.100-.;5AIV_A:TRP.104-.;5AIV_A:ALA.105-.;5AIV_A:TYR.152-.;5AIV_B:ALA.90-.;5AIV_B:ASP.93-.;5AIV_B:THR.94-.;5AIV_B:ASP.96-.;5AIV_B:ASP.97-.;5AIV_B:PHE.98-.;5AIV_E:M1W..-.;5AIV_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 18.93;20.64;20.48;18.42;20.5;22.11;24.38;26.98;26.36;28.84;31.26;32.78;34.12;30.97;31.54;33.64;35.56;36.25;36.6;36.0 18.93000030517578;20.64000129699707;20.479999542236328;18.420000076293945;20.5;22.110000610351562;24.3799991607666;26.979999542236328;26.35999870300293;28.84000015258789;31.260000228881836;32.78000259399414;34.119998931884766;30.969999313354492;31.540000915527344;33.63999938964844;35.560001373291016;36.25;36.599998474121094;36.0 16.929999351501465;18.749999046325684;18.889999389648438;18.989999771118164;18.270000457763672;21.270000457763672;23.24000072479248;23.78499984741211;24.040000915527344;24.18000030517578;25.540000915527344;26.979999542236328;27.420000076293945;25.21000099182129;24.28499984741211;27.024999618530273;27.790000915527344;28.295000076293945;33.8799991607666;28.050000190734863 False 20.0 20.0 0.0 0.4097161293029785 3.681228876113892 2.04 0.25 0.2 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 4.92 7151.0 1.3937525954736376 24.352398328790464 22.86999893188477 2.04 2.04 2.80 5AIV True 0.0499999999999999 False False 5AIV_GSH_F 5aiv 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 2.04 5aiv__1__1.A_1.B__1.E_1.F 5aiv 1 holo 38 24 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E;1.F A;A 2;3 5aiv__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 35.0813;-11.918600000000001;-3.8977000000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 17 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_93_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.O;1.E A;A 5;2 1.A_96_94;1.A_51_49;1.A_43_41;1.A_64_62;1.A_14_12;1.A_65_63;1.A_63_61;1.A_50_48;1.B_93_91 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_100_98;1.B_93_91;1.B_97_95 15.0 3.72 12.0 1.39 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['117', '116', '1624'] ['36.98', '66.04', '17.54'] ['8.77', '17.81', '7.19'] ['20.05', '30.21', '0.00'] ['0.00', '0.00', '3.88'] ['-100.56', '135.01', '23.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.97', '9.16'] ['1.41', '1.41'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['1.58', '0.14'] ['-4.17', '2.28'] ['109.51', '114.82'] Fail GSH -933004 71 5AIV__I__GSH 0.968 0.088 16.37 1.0 20.0 1.0 B 1201.0 I 3.0 . True 0.095;0.089;0.089;0.095;0.085;0.083;0.088;0.098;0.117;0.125;0.141;0.165;0.128;0.162;0.104;0.179;0.087;0.086;0.095;0.117;0.096;0.074;0.09;0.085;0.127;0.108;0.105;0.118;0.127;0.182;0.105;0.108;0.12;0.099;0.082;0.108;0.125;0.072;0.114 -0.392;-0.662;-0.564;-0.571;-0.723;-0.771;-0.628;-0.461;-0.101;-0.331;0.433;0.26;0.221;0.695;-0.494;0.533;-0.622;-0.564;-0.916;-0.232;-0.502;-0.696;-0.985;-0.883;0.154;-0.412;-0.32;-0.372;0.084;1.079;-0.206;-0.412;-0.19;-0.395;-0.737;-0.151;0.154;nan;nan 0.974;0.98;0.974;0.976;0.974;0.969;0.946;0.944;0.955;0.95;0.982;0.934;0.977;0.928;0.943;0.892;0.945;0.925;0.937;0.931;0.959;0.982;0.951;0.948;0.932;0.937;0.957;0.963;0.968;0.973;0.964;0.965;0.974;0.962;0.949;0.954;0.964;0.988;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.25;12.34;12.72;13.15;11.9;13.55;13.95;13.87;13.82;14.01;13.3;11.08;13.38;14.03;13.88;13.99;13.57;14.14;13.87;13.49;14.66;14.88;14.82;15.02;14.81;15.45;16.65;15.82;14.96;15.49;16.02;16.04;15.38;14.76;14.52;14.58;15.94;16.36;16.32;16.5;15.97;16.75;16.61;17.38;17.22;16.83;16.46;19.96;19.54;19.28;19.32;19.46;19.73;19.09;19.84;19.07;19.55;18.64;18.0;18.93;18.66;18.57;18.06;19.08;19.93;20.83;20.31;21.61;20.71;21.36;18.02;18.24;17.63;17.51;18.85;20.79;27.02;24.98;16.66;16.26;16.09;15.94;15.97;15.98;15.23;13.86;13.78;13.28;13.59;15.97;15.49;15.29;15.16;14.85;14.89;14.59;14.44;14.69;15.72;17.49;19.13;19.56;18.19;21.34;14.57;14.59;14.43;14.15;14.4;14.54;14.41;14.91;15.13;14.11;14.46;12.54;13.65;15.06;15.28;15.91;15.82;15.09;14.77;14.86;15.36;30.37;31.11;31.34;31.41;31.39;32.77;34.07;35.06;34.81;28.43;27.54;27.28;27.33;27.28;26.4;25.61;25.34;24.99;24.92;24.63;24.68;24.95;24.33;26.86;26.56;26.27;26.21;26.53;26.66;26.77;22.24;21.74;21.37;21.01;21.62;21.12;20.3;19.84;19.47;18.7;18.52;17.96;18.29;18.79;19.38;19.06;19.97;16.38;16.5;16.47;16.68;16.42;17.04;17.01;17.27;16.64;15.96;16.48;16.39;16.61;16.47;16.75;16.57;16.62;16.42;15.86;16.56;17.6;18.44;20.5;20.79;16.41;16.53;16.72;16.76;16.43;16.43;16.6;16.46;16.64;16.87;17.22;16.79;16.71;16.71;16.52;17.63;18.44;19.02;18.85;18.38;18.75;18.45;19.62;19.0;17.5;16.5;15.76;17.67;17.92;17.41;17.68;17.76;17.6;15.37;14.56;14.39;14.01;13.96;13.44;12.27;11.88;11.48;14.45;14.45;14.61;14.64;14.78;14.59;14.52;14.6;14.38;14.21;14.57;14.54;14.5;14.61;14.17;14.38;14.42;14.3;14.28;14.66;15.04;14.98;14.76;14.86;14.97;15.13;13.76;14.49;14.88;14.75;14.28;14.78;15.23;16.21;14.86;18.14;18.52;18.48;18.23;18.29;18.98;20.69;21.49;22.08;21.77;21.22;20.84;20.17;19.77;19.42;19.72;18.86;20.22;19.46;19.81;22.99;24.19;25.06;25.0;23.99;14.36;14.52;14.55;14.42;14.53;15.3;15.89;14.75;15.8;14.95;15.48;15.73;20.7;20.97;20.61;21.3;20.21;20.25;19.98;20.61;19.57;20.41;20.67;19.6;21.19;21.2;18.39;18.14;17.36;17.25;17.65;17.78;17.39;18.38;17.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;22 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;22 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;22 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIV_A:ALA.90-.;5AIV_A:ASP.93-.;5AIV_A:THR.94-.;5AIV_A:ASP.96-.;5AIV_A:ASP.97-.;5AIV_A:PHE.98-.;5AIV_B:TYR.8-.;5AIV_B:PHE.9-.;5AIV_B:MET.11-.;5AIV_B:ARG.12-.;5AIV_B:GLY.13-.;5AIV_B:ARG.14-.;5AIV_B:ALA.15-.;5AIV_B:ILE.17-.;5AIV_B:ILE.18-.;5AIV_B:GLN.36-.;5AIV_B:TRP.39-.;5AIV_B:PRO.40-.;5AIV_B:LYS.43-.;5AIV_B:LEU.46-.;5AIV_B:PHE.48-.;5AIV_B:GLY.49-.;5AIV_B:LYS.50-.;5AIV_B:ILE.51-.;5AIV_B:PRO.52-.;5AIV_B:ILE.53-.;5AIV_B:HIS.62-.;5AIV_B:GLN.63-.;5AIV_B:SER.64-.;5AIV_B:LEU.65-.;5AIV_B:ALA.66-.;5AIV_B:ILE.67-.;5AIV_B:ASP.96-.;5AIV_B:SER.100-.;5AIV_B:TRP.104-.;5AIV_B:ALA.105-.;5AIV_B:TYR.152-.;5AIV_G:MG..-.;5AIV_H:M1W..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 9.73;11.86;12.7;13.85;12.09;13.55;15.16;15.81;15.81;16.96;17.64;18.12;17.31;18.06;16.43;19.23;20.11;20.44;21.15;21.3 9.729999542236328;11.860000610351562;12.699999809265137;13.850000381469727;12.09000015258789;13.550000190734863;15.160000801086426;15.8100004196167;15.8100004196167;16.959999084472656;17.64000129699707;18.1200008392334;17.309999465942383;18.059999465942383;16.43000030517578;19.23000144958496;20.110000610351562;20.440000534057617;21.149999618530273;21.299999237060547 14.779999732971191;15.380000114440918;15.195000171661377;14.880000114440918;15.360000610351562;16.3100004196167;16.52500057220459;16.720001220703125;16.7450008392334;17.35999870300293;19.06999969482422;18.855000495910645;18.1200008392334;19.09000015258789;18.64000129699707;19.954999923706055;20.274999618530273;19.65499973297119;20.610000610351562;18.369999885559082 False 20.0 20.0 0.0 0.4069876670837402 3.681228876113892 2.04 0.25 0.2 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 4.92 7151.0 1.3937525954736376 24.352398328790464 22.86999893188477 2.04 2.04 2.80 5AIV True 0.0499999999999999 False True 5AIV_GSH_I 5aiv 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 2.04 5aiv__1__1.A_1.B__1.H_1.I 5aiv 1 holo 39 18 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.H;1.I B;B 2;3 5aiv__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 42.08815;3.8934500000000005;8.494800000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 11 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.O;1.H;1.P A;B;B 5;2;5 1.B_63_61;1.B_64_62;1.B_14_12;1.B_65_63;1.B_51_49;1.B_43_41;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_104_102;1.B_105_103 15.0 3.56 12.0 1.01 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.31', '9.01'] ['1.40', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.39'] ['-2.42'] ['111.48'] Pass GSH -933006 73 5AIV__K__GSH 0.928 0.106 21.76 1.0 20.0 1.0 C 1201.0 K 3.0 . True 0.085;0.098;0.085;0.089;0.104;0.144;0.164;0.152;0.113;0.193;0.163;0.123;0.136;0.118;0.087;0.114;0.166;0.093;0.082;0.103;0.083;0.119;0.128;0.159;0.124;0.093;0.123;0.098;0.087;0.119;0.135;0.126;0.12;0.126;0.125;0.096;0.087;0.19;0.067 -0.691;-0.461;-0.688;-0.863;-0.191;-0.05;0.89;0.49;-0.309;0.74;1.117;0.084;-0.355;-0.212;-0.688;-0.022;0.056;-0.719;-0.634;-0.514;-0.688;-0.358;0.101;0.615;0.147;-0.719;-0.145;-0.412;-0.622;0.054;0.366;0.184;-0.19;0.12;-0.114;-0.556;-0.688;nan;nan 0.948;0.917;0.967;0.949;0.962;0.947;0.978;0.962;0.961;0.863;0.925;0.937;0.861;0.938;0.939;0.977;0.88;0.956;0.963;0.94;0.969;0.973;0.974;0.97;0.962;0.969;0.971;0.969;0.933;0.914;0.961;0.948;0.966;0.982;0.959;0.95;0.931;0.817;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.22;19.41;20.0;19.67;19.02;17.78;17.12;17.26;16.34;17.29;17.88;17.62;20.56;21.46;21.96;21.91;21.5;22.35;23.16;23.44;23.55;23.35;24.06;23.15;22.93;22.39;22.49;23.23;25.01;29.46;28.69;21.68;20.93;20.58;20.15;21.0;20.79;20.39;21.25;22.47;22.17;22.03;19.89;19.55;19.25;19.22;19.01;18.65;18.42;18.48;18.79;19.19;20.8;23.57;23.14;24.76;23.95;17.92;17.36;17.01;16.98;17.66;15.92;15.7;15.78;15.58;15.74;15.41;14.98;15.39;15.7;15.87;16.13;15.95;15.55;16.13;15.84;17.52;35.79;36.29;36.49;36.42;36.43;36.86;37.96;38.19;38.6;36.33;35.96;35.93;35.84;35.75;35.19;34.79;34.69;34.88;34.54;34.21;34.46;34.27;33.62;35.81;35.9;35.89;36.0;35.78;35.78;35.79;33.23;32.87;32.89;32.88;32.77;32.3;31.91;31.29;30.89;28.69;27.57;26.78;26.51;27.66;27.45;27.37;27.12;23.67;22.67;22.43;22.07;22.38;21.2;19.55;20.92;19.51;19.64;19.16;22.01;21.95;21.74;21.95;21.48;21.31;20.79;20.49;21.24;22.45;25.02;27.43;29.1;20.37;20.1;19.92;19.93;20.01;21.09;19.97;21.31;19.76;19.93;20.25;20.37;19.69;19.59;19.71;20.44;20.4;20.45;20.43;20.73;21.34;19.92;22.37;18.32;17.32;16.64;16.56;17.21;16.85;16.03;16.28;16.65;16.43;15.86;15.01;14.67;14.06;14.97;14.65;14.58;14.58;13.72;14.23;14.17;14.12;14.37;13.83;14.58;14.26;14.17;13.99;13.41;13.99;14.82;13.87;15.65;13.76;13.9;14.05;14.32;13.76;14.19;14.38;14.65;14.2;14.64;14.22;14.67;15.2;14.81;15.11;15.17;14.84;15.09;16.06;19.14;15.95;19.4;20.1;20.87;20.98;19.84;18.12;24.49;24.65;25.0;24.96;24.62;24.28;23.56;24.21;23.84;24.26;24.98;24.65;24.3;25.11;25.21;25.81;26.06;26.17;25.88;17.72;17.88;17.72;16.98;17.92;18.35;19.59;19.73;19.32;19.04;19.22;20.87;15.44;14.99;14.87;14.71;15.02;13.92;13.97;13.85;14.04;13.61;14.86;14.89;15.58;13.88;13.73;14.24;14.3;13.51;13.36;12.6;15.7;15.95;16.57;16.52;15.63;15.27;16.11;13.23;17.19;18.27;18.98;19.41;17.86;18.07;17.59;16.03;19.56;20.31;20.76;20.49;20.22;20.81;20.58;21.16;21.52;21.39;20.45;42.49;42.54;41.13;38.78;36.11;33.59;32.03;32.25;30.79;30.31;29.31;29.47;31.02;27.91;26.9;27.3;27.13;27.0;27.35;27.11;27.26;27.21;21.79 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;22;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;22;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;22;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIV_C:TYR.8-.;5AIV_C:PHE.9-.;5AIV_C:MET.11-.;5AIV_C:ARG.12-.;5AIV_C:GLY.13-.;5AIV_C:ARG.14-.;5AIV_C:ALA.15-.;5AIV_C:ILE.17-.;5AIV_C:ILE.18-.;5AIV_C:GLN.36-.;5AIV_C:TRP.39-.;5AIV_C:PRO.40-.;5AIV_C:LYS.43-.;5AIV_C:LEU.46-.;5AIV_C:PHE.48-.;5AIV_C:GLY.49-.;5AIV_C:LYS.50-.;5AIV_C:ILE.51-.;5AIV_C:PRO.52-.;5AIV_C:ILE.53-.;5AIV_C:HIS.62-.;5AIV_C:GLN.63-.;5AIV_C:SER.64-.;5AIV_C:LEU.65-.;5AIV_C:ALA.66-.;5AIV_C:ILE.67-.;5AIV_C:ASP.96-.;5AIV_C:SER.100-.;5AIV_C:TRP.104-.;5AIV_C:ALA.105-.;5AIV_C:TYR.152-.;5AIV_D:ALA.90-.;5AIV_D:ASP.93-.;5AIV_D:THR.94-.;5AIV_D:ASP.96-.;5AIV_D:ASP.97-.;5AIV_D:PHE.98-.;5AIV_J:M1W..-.;5AIV_L:MG..-. 0.0 0.0 0.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 17.04;17.37;17.41;16.93;15.89;18.21;19.92;20.65;20.16;21.66;22.84;23.42;23.44;24.04;25.7;24.91;25.97;26.27;26.96;26.38 17.040000915527344;17.369998931884766;17.40999984741211;16.93000030517578;15.890000343322754;18.21000099182129;19.920000076293945;20.649999618530273;20.15999984741211;21.65999984741211;22.84000015258789;23.420000076293945;23.440000534057617;24.040000915527344;25.700000762939453;24.90999984741211;25.969999313354492;26.270000457763672;26.959999084472656;26.3799991607666 17.27999973297119;18.14000129699707;17.899999618530273;17.869998931884766;17.994999885559082;19.324999809265137;19.760000228881836;20.369998931884766;21.309999465942383;20.94499969482422;23.15999984741211;23.14000129699707;22.06999969482422;22.44999885559082;22.44999885559082;23.56999969482422;25.020000457763672;24.484999656677246;26.3799991607666;24.760000228881836 False 20.0 20.0 0.0 0.4050471782684326 3.681228876113892 2.04 0.25 0.2 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 4.92 7151.0 1.3937525954736376 24.352398328790464 22.86999893188477 2.04 2.04 2.80 5AIV True 0.0499999999999999 False True 5AIV_GSH_K 5aiv 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 2.04 5aiv__2__1.C_1.D__1.J_1.K 5aiv 2 holo 37 25 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.K C;C 2;3 5aiv__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 12.76595;29.596449999999997;-29.02615 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 16 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.Q C;C 2;5 1.C_51_49;1.C_43_41;1.C_64_62;1.C_14_12;1.C_65_63;1.C_63_61;1.C_50_48;1.D_97_95 1.C_8_6;1.C_9_7;1.C_11_9;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.C_100_98;1.D_93_91;1.D_97_95 15.0 3.55 12.0 0.84 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.51', '8.76'] ['1.40', '1.40'] ['HB12'] ['2.31'] ['0.45'] ['15'] Pass GSH -933008 75 5AIV__N__GSH 0.886 0.128 32.48 1.0 20.0 1.0 D 1201.0 N 3.0 . True 0.133;0.135;0.137;0.123;0.102;0.092;0.165;0.063;0.118;0.122;0.108;0.119;0.143;0.177;0.135;0.184;0.173;0.25;0.182;0.196;0.107;0.133;0.118;0.088;0.121;0.107;0.102;0.091;0.106;0.126;0.167;0.179;0.141;0.127;0.125;0.127;0.123;0.356;0.124;0.067;0.17 0.314;0.038;0.323;-0.145;-0.464;-0.585;0.571;-1.044;0.006;0.035;-0.266;-0.419;0.467;0.437;0.351;1.145;0.92;1.586;1.551;1.363;-0.752;0.091;-0.048;-0.46;-0.56;-0.432;-0.284;-0.76;-0.303;-0.254;0.768;1.018;0.463;-0.023;-0.114;0.084;0.201;4.459;0.133;nan;nan 0.966;0.951;0.969;0.971;0.962;0.957;0.844;0.964;0.942;0.913;0.921;0.931;0.954;0.863;0.973;0.958;0.903;0.773;0.78;0.788;0.91;0.872;0.925;0.958;0.9;0.93;0.95;0.96;0.955;0.975;0.97;0.952;0.971;0.952;0.959;0.919;0.902;0.747;0.968;0.978;0.819 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.97;17.65;17.49;17.55;17.29;15.28;15.29;15.24;15.52;15.37;15.8;16.14;17.35;15.16;15.17;15.28;15.63;15.43;15.01;15.35;14.81;15.11;15.17;14.84;15.09;16.06;19.14;15.95;15.12;15.77;16.04;16.12;15.44;15.77;15.57;16.19;16.53;17.42;17.84;18.11;17.17;18.32;19.44;18.87;20.04;18.91;19.89;35.33;34.23;33.49;33.56;34.32;34.64;34.87;34.81;25.65;25.07;24.85;24.78;25.21;24.49;24.95;24.26;24.12;24.35;24.37;23.71;22.91;22.31;21.89;22.75;21.67;22.0;23.45;24.54;24.77;24.79;24.53;24.8;25.25;26.62;25.13;26.87;26.41;26.52;23.65;23.05;22.08;21.56;23.49;24.91;28.84;29.04;20.86;20.16;19.88;19.48;20.18;19.63;19.38;18.73;19.04;18.34;18.25;19.39;19.35;19.4;18.88;19.52;19.83;19.99;20.05;20.14;21.07;24.61;27.47;29.14;30.32;30.02;20.07;20.06;19.84;20.23;19.98;19.44;19.24;19.2;19.35;19.13;18.84;18.5;17.78;19.36;19.69;19.96;19.77;19.7;19.93;19.54;18.82;44.02;44.91;45.4;45.61;45.05;45.9;46.56;46.93;46.57;47.67;47.66;47.78;47.89;47.51;46.86;46.68;46.06;46.58;45.91;45.61;45.13;45.28;44.79;47.89;47.78;47.68;47.66;47.83;47.92;47.94;45.08;44.41;43.99;43.93;44.37;43.67;42.92;42.3;41.79;39.13;38.0;37.0;36.98;37.94;38.33;38.2;38.51;32.57;31.18;30.38;29.92;31.19;30.52;30.35;30.76;29.5;30.19;30.63;29.45;28.48;27.73;27.32;27.06;26.35;25.73;25.63;26.64;27.18;29.2;29.25;29.31;24.82;24.35;24.24;23.8;24.54;23.86;23.8;24.24;23.96;24.05;24.24;24.18;23.96;23.85;23.92;24.41;24.83;25.34;25.53;24.81;24.86;24.07;25.68;23.83;22.77;21.82;21.28;22.89;23.1;23.58;23.41;23.69;24.52;20.68;19.89;19.56;19.02;19.82;19.22;19.26;20.26;18.02;19.14;18.95;18.86;18.92;19.05;18.73;18.62;18.35;18.16;18.35;18.13;18.28;17.93;17.52;17.84;17.46;17.31;16.65;17.55;17.14;17.03;16.87;16.81;17.1;17.35;17.3;17.33;15.7;15.95;16.57;16.52;15.63;15.27;16.11;13.23;23.22;24.02;25.07;25.05;23.74;22.86;36.27;37.75;39.0;39.09;37.66;37.1;37.05;36.93;36.07;36.18;36.42;35.87;36.45;36.16;40.68;42.39;43.55;43.6;42.27;14.23;14.75;14.74;15.11;14.74;15.56;16.02;15.67;16.84;16.37;16.52;19.06;21.79;43.64;43.62;42.36;40.79;39.53;38.04;37.05;36.82;36.57;36.29;35.02;35.92;36.4;33.69;33.01;31.95;31.64;31.94;32.76;32.22;31.75;31.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;9;8;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;22 5;8;7;8;8;11;8;7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;22 5;8;7;8;8;11;8;7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;22 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIV_C:ALA.90-.;5AIV_C:ASP.93-.;5AIV_C:THR.94-.;5AIV_C:ASP.96-.;5AIV_C:ASP.97-.;5AIV_C:PHE.98-.;5AIV_C:ASN.123-.;5AIV_D:THR.7-.;5AIV_D:TYR.8-.;5AIV_D:PHE.9-.;5AIV_D:MET.11-.;5AIV_D:ARG.12-.;5AIV_D:GLY.13-.;5AIV_D:ARG.14-.;5AIV_D:ALA.15-.;5AIV_D:ILE.17-.;5AIV_D:ILE.18-.;5AIV_D:GLN.36-.;5AIV_D:TRP.39-.;5AIV_D:PRO.40-.;5AIV_D:LYS.43-.;5AIV_D:LEU.46-.;5AIV_D:PHE.48-.;5AIV_D:GLY.49-.;5AIV_D:LYS.50-.;5AIV_D:ILE.51-.;5AIV_D:PRO.52-.;5AIV_D:ILE.53-.;5AIV_D:HIS.62-.;5AIV_D:GLN.63-.;5AIV_D:SER.64-.;5AIV_D:LEU.65-.;5AIV_D:ALA.66-.;5AIV_D:ILE.67-.;5AIV_D:ASP.96-.;5AIV_D:SER.100-.;5AIV_D:TRP.104-.;5AIV_D:ALA.105-.;5AIV_D:TYR.152-.;5AIV_L:MG..-.;5AIV_M:M1W..-. 0.0 0.0 0.0 0.0 0.0 False False N . 3.0 20.0 20.0 0.0 False 25.71;27.05;26.23;25.76;25.74;27.95;29.6;29.9;29.37;31.96;33.54;35.22;34.64;32.89;33.9;37.45;39.58;40.46;41.3;41.44 25.71000099182129;27.049999237060547;26.23000144958496;25.760000228881836;25.740001678466797;27.94999885559082;29.600000381469727;29.899999618530273;29.369998931884766;31.959999084472656;33.540000915527344;35.220001220703125;34.63999938964844;32.88999938964844;33.900001525878906;37.45000076293945;39.58000183105469;40.46000289916992;41.29999923706055;41.44000244140625 19.420000076293945;21.270000457763672;21.164999961853027;21.459999084472656;20.06999969482422;23.799999237060547;23.959999084472656;25.720001220703125;27.119999885559082;26.349998474121094;28.494999885559082;29.14000129699707;27.25;27.394999504089355;27.18000030517578;29.960000038146973;31.20499897003174;32.42499923706055;35.220001220703125;34.09000015258789 False 20.0 20.0 0.0 0.417560338973999 3.681228876113892 2.04 0.25 0.2 2.18 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.83 4.92 7151.0 1.3937525954736376 24.352398328790464 22.86999893188477 2.04 2.04 2.80 5AIV True 0.0499999999999999 False True 5AIV_GSH_N 5aiv 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 2.04 5aiv__2__1.C_1.D__1.M_1.N 5aiv 2 holo 38 23 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M;1.N D;D 2;3 5aiv__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -8.3;31.1201;-28.5451 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 14 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrophobic_contacts;1.D_50_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.R;1.Q;1.M D;C;D 5;5;2 1.D_63_61;1.D_64_62;1.D_50_48;1.D_14_12;1.D_96_94;1.D_65_63;1.D_51_49;1.D_43_41;1.C_97_95 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_11_9;1.D_13_11;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94;1.D_100_98;1.D_105_103 15.0 3.62 12.0 1.14 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['71.75', '73.25'] ['4.25', '4.03'] ['32.64', '12.68'] ['0.00', '0.00'] ['-101.85', '79.21'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.83', '8.81'] ['1.41', '1.40'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.08'] ['2.13'] ['114.53'] ['HB12'] ['2.51'] ['0.40'] ['27'] Some GSH -933130 197 5AIS__F__GSH 0.859 0.155 24.46 1.0 20.0 1.0 A 1201.0 F 3.0 . True 0.137;0.168;0.148;0.131;0.088;0.132;0.114;0.113;0.11;0.256;0.279;0.209;0.157;0.132;0.155;0.145;0.167;0.156;0.108;0.112;0.114;0.114;0.093;0.11;0.11;0.116;0.104;0.119;0.105;0.103;0.184;0.129;0.14;0.131;0.125;0.156 0.782;1.459;0.778;-0.009;-0.252;0.006;0.244;0.023;-0.046;3.917;1.934;2.166;1.204;0.534;0.13;0.753;1.155;1.005;-0.03;-0.256;0.088;0.04;-0.183;-0.046;-0.142;0.124;0.108;0.346;0.048;0.02;1.038;0.46;0.337;0.193;nan;nan 0.946;0.849;0.808;0.923;0.957;0.905;0.969;0.968;0.966;0.526;0.541;0.766;0.872;0.915;0.897;0.941;0.96;0.9;0.929;0.968;0.954;0.962;0.972;0.95;0.926;0.929;0.937;0.866;0.934;0.974;0.802;0.967;0.888;0.908;0.924;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.65;22.54;22.88;23.34;22.17;21.69;21.46;21.47;21.26;21.22;21.2;20.88;23.16;23.46;23.58;23.36;23.78;24.16;24.51;24.45;24.65;24.54;24.7;23.08;22.78;21.39;21.12;23.95;24.88;26.87;26.07;19.97;19.02;18.26;18.11;18.83;18.82;18.71;18.66;18.7;18.73;18.77;17.76;17.38;17.02;16.78;16.61;16.49;16.02;16.07;16.76;17.05;17.32;17.71;17.9;18.07;18.21;15.44;15.11;14.74;14.61;15.16;13.35;13.18;13.18;13.05;13.11;13.07;13.04;13.15;13.23;13.36;13.35;13.27;13.42;13.54;13.42;13.57;49.17;48.89;48.88;48.76;48.28;47.9;47.66;47.06;47.45;47.14;46.94;46.63;46.65;46.55;44.56;44.21;43.68;43.82;43.99;43.96;43.82;43.74;43.83;36.21;34.78;33.57;33.56;34.67;34.74;34.76;34.76;27.61;26.37;25.65;25.26;26.2;25.79;25.49;25.73;25.32;25.55;25.47;24.92;24.72;24.33;24.21;23.79;23.36;22.66;22.3;23.78;24.07;24.53;24.84;25.14;22.21;22.15;21.74;21.4;22.33;22.52;22.54;22.57;21.54;21.72;22.08;21.81;21.58;21.45;21.5;22.63;23.24;23.75;23.68;23.43;23.63;23.45;23.78;20.53;19.19;17.94;17.48;19.28;19.31;19.32;19.32;19.31;19.29;16.83;16.01;15.45;14.99;15.85;15.87;15.79;15.6;15.78;15.08;14.9;14.51;14.33;15.01;15.32;14.25;14.16;14.04;13.98;14.27;14.3;14.33;14.34;13.83;13.78;13.75;13.69;13.71;13.82;13.97;14.14;14.01;14.02;14.04;14.09;14.09;13.08;13.34;13.27;13.14;13.64;13.98;14.4;14.52;15.09;15.64;16.06;16.35;15.6;15.76;17.57;18.02;18.61;18.7;17.85;17.66;17.59;17.56;17.46;17.49;17.52;17.49;17.5;17.55;19.63;20.27;21.05;21.09;20.33;12.04;12.25;12.31;12.18;12.45;12.66;12.81;12.77;12.89;12.89;12.9;13.12;14.02;13.86;13.7;13.52;13.91;13.89;13.95;13.71;13.52;14.39;14.72;15.19;15.26;13.51;13.48;13.44;13.19;13.56;13.57;13.58;14.0;14.33;14.24;14.12;14.65;15.05;15.55;15.42;14.32;14.39;14.29;14.12;14.7;15.03;15.3;15.27;26.09;26.0;26.26;25.33;24.49;23.4;22.49;22.33;21.69;20.94;20.54;20.17;20.34;20.56;20.81;19.92;19.73;19.56;19.47;19.51;19.66;19.62;19.67;19.53;25.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;24;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;24;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;24;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIS_A:TYR.8-.;5AIS_A:PHE.9-.;5AIS_A:MET.11-.;5AIS_A:ARG.12-.;5AIS_A:GLY.13-.;5AIS_A:ARG.14-.;5AIS_A:ALA.15-.;5AIS_A:ILE.17-.;5AIS_A:ILE.18-.;5AIS_A:TRP.39-.;5AIS_A:LYS.43-.;5AIS_A:LEU.46-.;5AIS_A:PHE.48-.;5AIS_A:GLY.49-.;5AIS_A:LYS.50-.;5AIS_A:ILE.51-.;5AIS_A:PRO.52-.;5AIS_A:ILE.53-.;5AIS_A:HIS.62-.;5AIS_A:GLN.63-.;5AIS_A:SER.64-.;5AIS_A:LEU.65-.;5AIS_A:ALA.66-.;5AIS_A:ILE.67-.;5AIS_A:ASP.96-.;5AIS_A:SER.100-.;5AIS_A:TRP.104-.;5AIS_A:ALA.105-.;5AIS_A:TYR.152-.;5AIS_B:ALA.90-.;5AIS_B:ASP.93-.;5AIS_B:THR.94-.;5AIS_B:ASP.96-.;5AIS_B:ASP.97-.;5AIS_E:CWC..-.;5AIS_H:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 21.2;21.3;21.04;21.1;20.44;21.77;22.28;22.92;22.92;23.88;24.77;25.69;25.56;24.74;24.92;27.31;28.16;29.05;29.88;30.27 21.200000762939453;21.299999237060547;21.040000915527344;21.100000381469727;20.440000534057617;21.770000457763672;22.280000686645508;22.920000076293945;22.920000076293945;23.8799991607666;24.770000457763672;25.690000534057617;25.559999465942383;24.740001678466797;24.920000076293945;27.309999465942383;28.15999984741211;29.049999237060547;29.8799991607666;30.270000457763672 15.820000171661377;18.75;18.06999969482422;17.31999969482422;18.97000026702881;19.53499984741211;21.260000228881836;21.740001678466797;22.149999618530273;21.94499969482422;22.489999771118164;23.835000038146973;23.8799991607666;22.329999923706055;21.520000457763672;24.44999885559082;24.720001220703125;24.80500030517578;25.14000129699707;24.880000114440918 False 20.0 20.0 0.0 0.2702357769012451 2.7051773071289062 1.85 0.25 0.23 0.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.4 8.21 7069.0 0.8007742724606652 22.026480578397816 20.270000457763672 1.85 1.85 2.10 5AIS True 0.0199999999999999 False True 5AIS_GSH_F 5ais 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 5ais__1__1.A_1.B__1.E_1.F 5ais 1 holo 36 19 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E;1.F A;A 2;3 5ais__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 35.41725000000001;-12.091149999999999;-4.0028999999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 11 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.O;1.E A;A 5;2 1.A_51_49;1.A_43_41;1.A_64_62;1.A_65_63;1.A_63_61;1.A_14_12;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_105_103;1.B_93_91;1.B_97_95 15.0 0.41 12.0 0.67 15.0 Pass GSH -933132 199 5AIS__I__GSH 0.925 0.112 16.6 1.0 20.0 1.0 B 1202.0 I 3.0 . True 0.105;0.202;0.127;0.11;0.104;0.125;0.128;0.165;0.101;0.112;0.134;0.116;0.107;0.119;0.192;0.123;0.12;0.135;0.115;0.124;0.123;0.172;0.124;0.134;0.126;0.102;0.119;0.105;0.112;0.098;0.105;0.14;0.13;0.135;0.124;0.115;0.143;0.156 0.061;1.325;0.421;-0.142;-0.238;0.507;0.531;1.115;-0.474;0.177;0.037;0.285;-0.114;0.16;0.986;0.584;0.275;-0.162;0.063;0.439;0.373;0.377;0.274;0.537;0.32;-0.135;-0.148;-0.073;-0.004;-0.081;-0.16;0.337;0.375;0.885;0.448;0.278;nan;nan 0.981;0.769;0.936;0.926;0.947;0.937;0.91;0.866;0.947;0.97;0.913;0.969;0.951;0.956;0.826;0.945;0.895;0.915;0.902;0.925;0.969;0.92;0.944;0.945;0.953;0.96;0.958;0.951;0.954;0.953;0.969;0.888;0.922;0.927;0.924;0.928;0.883;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;24;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIS_A:ALA.90-.;5AIS_A:ASP.93-.;5AIS_A:THR.94-.;5AIS_A:ASP.96-.;5AIS_A:ASP.97-.;5AIS_B:TYR.8-.;5AIS_B:PHE.9-.;5AIS_B:MET.11-.;5AIS_B:ARG.12-.;5AIS_B:GLY.13-.;5AIS_B:ARG.14-.;5AIS_B:ALA.15-.;5AIS_B:ILE.17-.;5AIS_B:ILE.18-.;5AIS_B:GLN.36-.;5AIS_B:TRP.39-.;5AIS_B:PRO.40-.;5AIS_B:LYS.43-.;5AIS_B:LEU.46-.;5AIS_B:PHE.48-.;5AIS_B:GLY.49-.;5AIS_B:LYS.50-.;5AIS_B:ILE.51-.;5AIS_B:PRO.52-.;5AIS_B:ILE.53-.;5AIS_B:HIS.62-.;5AIS_B:GLN.63-.;5AIS_B:SER.64-.;5AIS_B:LEU.65-.;5AIS_B:ALA.66-.;5AIS_B:ILE.67-.;5AIS_B:ASP.96-.;5AIS_B:SER.100-.;5AIS_B:TRP.104-.;5AIS_B:ALA.105-.;5AIS_B:TYR.152-.;5AIS_G:CWC..-.;5AIS_H:MG..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 15.71;15.6;15.55;15.66;15.47;15.68;15.71;15.95;15.71;16.17;16.6;16.95;16.77;16.62;16.7;17.5;17.86;18.31;18.67;18.79 15.710000038146973;15.600000381469727;15.550000190734863;15.660000801086426;15.469999313354492;15.680000305175781;15.710000038146973;15.949999809265137;15.710000038146973;16.170000076293945;16.600000381469727;16.94999885559082;16.770000457763672;16.6200008392334;16.700000762939453;17.5;17.85999870300293;18.309999465942383;18.670000076293945;18.790000915527344 13.759999752044678;14.0;13.880000114440918;13.850000381469727;13.845000267028809;14.039999961853027;14.085000038146973;14.994999885559082;15.244999885559082;15.200000286102295;15.655000686645508;15.670000076293945;15.61500072479248;15.5600004196167;15.539999961853027;16.380000114440918;16.94999885559082;16.6200008392334;16.170000076293945;18.309999465942383 False 20.0 20.0 0.0 0.2902712821960449 2.7051773071289062 1.85 0.25 0.23 0.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.4 8.21 7069.0 0.8007742724606652 22.026480578397816 20.270000457763672 1.85 1.85 2.10 5AIS True 0.0199999999999999 False True 5AIS_GSH_I 5ais 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 5ais__1__1.A_1.B__1.G_1.I 5ais 1 holo 39 24 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.I B;B 2;3 5ais__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 42.28409999999999;3.9893499999999995;8.516700000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.O;1.P B;A;B 2;5;5 1.B_63_61;1.B_39_37;1.B_64_62;1.B_50_48;1.B_14_12;1.B_65_63;1.B_51_49;1.B_43_41;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_36_34;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_104_102 15.0 0.41 12.0 0.74 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['94.85', '96.88'] ['52.71', '52.57'] ['0.04', '0.09'] ['4.14', '4.65'] ['-15.34', '166.72'] Pass GSH -933134 201 5AIS__K__GSH 0.874 0.145 21.19 1.0 20.0 1.0 C 1201.0 K 3.0 . True 0.119;0.129;0.142;0.131;0.115;0.126;0.099;0.121;0.129;0.216;0.19;0.17;0.155;0.108;0.212;0.16;0.084;0.131;0.091;0.113;0.077;0.113;0.088;0.102;0.141;0.121;0.115;0.188;0.136;0.112;0.191;0.111;0.135;0.117;0.111;0.142;0.115 0.369;0.555;0.659;-0.009;0.23;-0.087;-0.061;0.205;0.388;2.915;0.639;1.293;1.158;0.105;0.959;1.096;-0.399;0.434;-0.328;-0.241;-0.575;0.018;-0.285;-0.228;0.352;0.213;0.383;1.752;0.759;0.204;1.15;0.108;0.257;-0.03;0.137;nan;nan 0.944;0.896;0.891;0.932;0.928;0.905;0.95;0.944;0.96;0.756;0.684;0.809;0.889;0.931;0.81;0.915;0.956;0.935;0.971;0.957;0.977;0.934;0.959;0.955;0.884;0.926;0.922;0.815;0.916;0.958;0.795;0.966;0.911;0.932;0.956;0.879;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.82;19.75;20.27;20.46;19.26;18.84;18.58;18.66;18.5;18.43;18.34;18.18;20.88;21.27;21.41;20.91;21.51;21.8;21.95;22.02;22.06;22.08;22.17;22.16;22.29;21.37;21.12;23.24;24.1;25.62;25.62;20.39;19.74;19.0;18.93;19.76;19.88;20.01;20.23;20.52;20.65;20.7;18.21;17.74;17.39;16.96;17.04;16.98;16.6;16.61;17.2;17.47;17.81;18.18;18.43;18.68;18.53;16.23;16.08;15.88;15.68;16.18;15.17;14.91;14.7;14.59;14.84;14.88;14.81;14.93;14.62;14.55;14.67;14.61;14.46;14.48;14.46;14.54;46.97;46.16;46.41;46.37;45.14;44.1;43.53;43.14;43.16;42.82;42.77;42.28;42.26;42.16;39.18;38.55;38.11;37.75;38.4;38.29;38.38;38.23;38.17;31.17;29.92;29.15;28.6;29.82;29.87;29.67;29.9;25.12;24.32;23.65;23.31;24.29;24.03;23.98;24.08;23.83;24.02;23.87;23.26;22.94;22.51;22.76;22.09;21.47;20.73;20.35;21.92;22.22;22.77;22.98;23.39;20.09;19.79;19.38;19.09;19.99;20.14;20.13;20.24;19.13;19.08;19.18;18.77;19.0;19.01;18.99;19.36;19.69;19.96;19.95;19.94;20.14;19.96;20.33;17.87;17.07;16.39;16.27;16.98;16.95;16.97;16.96;17.06;17.03;15.72;15.15;14.85;14.6;14.98;14.79;14.6;14.42;14.57;14.67;14.6;14.5;14.38;14.66;14.69;14.54;14.56;14.42;14.33;14.69;14.85;15.02;14.93;14.32;14.3;14.36;14.38;14.24;14.38;14.47;14.62;14.6;14.37;14.32;14.41;14.37;16.48;16.76;16.64;16.44;16.9;17.29;17.74;17.49;18.57;18.94;19.51;19.25;18.82;18.82;23.47;23.96;24.68;24.9;23.72;23.45;23.5;23.3;23.28;23.29;23.26;23.26;23.21;23.23;25.49;26.33;27.08;27.3;26.32;17.44;17.45;17.3;17.21;17.53;17.65;17.79;17.77;17.88;17.79;17.78;18.05;13.46;13.42;13.46;13.36;13.4;13.76;13.95;13.61;13.64;14.39;14.89;15.43;15.52;13.3;13.17;13.09;13.01;13.14;13.1;13.17;13.23;13.53;13.6;13.67;13.67;13.93;14.31;14.12;13.74;13.96;13.99;13.82;14.15;14.35;14.8;14.54;14.03;14.1;14.1;13.95;14.26;14.45;14.54;14.51;14.68;14.56;14.64;26.42;26.38;26.27;25.61;24.96;24.04;23.39;23.28;22.48;21.65;21.02;20.57;20.84;21.13;21.38;20.1;19.77;19.6;19.57;19.71;19.87;19.84;19.76;19.62;24.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;24;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;24;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;24;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIS_C:TYR.8-.;5AIS_C:PHE.9-.;5AIS_C:MET.11-.;5AIS_C:ARG.12-.;5AIS_C:GLY.13-.;5AIS_C:ARG.14-.;5AIS_C:ALA.15-.;5AIS_C:ILE.17-.;5AIS_C:ILE.18-.;5AIS_C:TRP.39-.;5AIS_C:LYS.43-.;5AIS_C:LEU.46-.;5AIS_C:PHE.48-.;5AIS_C:GLY.49-.;5AIS_C:LYS.50-.;5AIS_C:ILE.51-.;5AIS_C:PRO.52-.;5AIS_C:ILE.53-.;5AIS_C:HIS.62-.;5AIS_C:GLN.63-.;5AIS_C:SER.64-.;5AIS_C:LEU.65-.;5AIS_C:ALA.66-.;5AIS_C:ILE.67-.;5AIS_C:ASP.96-.;5AIS_C:SER.100-.;5AIS_C:TRP.104-.;5AIS_C:ALA.105-.;5AIS_C:TYR.152-.;5AIS_D:ALA.90-.;5AIS_D:ASP.93-.;5AIS_D:THR.94-.;5AIS_D:ASP.96-.;5AIS_D:ASP.97-.;5AIS_D:PHE.98-.;5AIS_J:CWC..-.;5AIS_M:MG..-. 0.0 0.0 0.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 19.56;19.55;19.62;19.76;19.54;19.68;19.77;20.03;19.67;20.34;21.01;21.65;21.07;21.11;21.38;22.78;23.59;24.05;24.6;24.95 19.559999465942383;19.549999237060547;19.6200008392334;19.760000228881836;19.540000915527344;19.68000030517578;19.770000457763672;20.030000686645508;19.670000076293945;20.34000015258789;21.010000228881836;21.649999618530273;21.06999969482422;21.110000610351562;21.3799991607666;22.780000686645508;23.59000015258789;24.049999237060547;24.600000381469727;24.94999885559082 17.030000686645508;17.670000076293945;18.049999237060547;17.780000686645508;17.68000030517578;19.010000228881836;19.18000030517578;19.765000343322754;19.989999771118164;20.010000228881836;21.09000015258789;21.799999237060547;21.469999313354492;21.015000343322754;20.240001678466797;22.085000038146973;22.760000228881836;22.940000534057617;23.489999771118164;22.940000534057617 False 20.0 20.0 0.0 0.2753326892852783 2.7051773071289062 1.85 0.25 0.23 0.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.4 8.21 7069.0 0.8007742724606652 22.026480578397816 20.270000457763672 1.85 1.85 2.10 5AIS True 0.0199999999999999 False True 5AIS_GSH_K 5ais 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.85 5ais__2__1.C_1.D__1.J_1.K 5ais 2 holo 38 18 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.K C;C 2;3 5ais__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 12.959799999999998;29.928250000000002;-29.096600000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 12 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_93_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J;1.Q C;C 2;5 1.C_51_49;1.C_43_41;1.C_64_62;1.C_65_63;1.C_63_61;1.C_14_12;1.D_97_95;1.D_93_91 1.C_8_6;1.C_9_7;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.C_100_98;1.C_104_102;1.C_105_103;1.D_93_91;1.D_97_95 15.0 0.42 12.0 0.77 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['94.30', '96.89'] ['52.64', '52.57'] ['0.00', '0.09'] ['4.43', '4.65'] ['-15.93', '166.72'] Some GSH -933136 203 5AIS__N__GSH 0.878 0.157 20.84 1.0 20.0 1.0 D 1202.0 N 3.0 . True 0.097;0.19;0.104;0.141;0.118;0.113;0.1;0.123;0.184;0.12;0.132;0.11;0.096;0.099;0.103;0.507;0.251;0.19;0.147;0.132;0.123;0.169;0.128;0.133;0.133;0.101;0.11;0.092;0.097;0.119;0.1;0.135;0.119;0.12;0.117;0.227;0.555;0.1;0.125;0.115 -0.102;1.134;-0.029;0.352;-0.014;0.183;-0.067;0.415;1.491;-0.18;0.534;-0.334;-0.122;-0.297;-0.205;5.877;3.792;0.639;0.779;0.624;0.373;0.333;0.365;0.519;0.479;-0.153;-0.287;-0.306;-0.34;0.346;-0.274;0.257;0.177;0.509;0.305;1.21;5.952;-0.067;nan;nan 0.956;0.755;0.971;0.884;0.922;0.932;0.957;0.912;0.836;0.936;0.964;0.899;0.971;0.971;0.966;0.482;0.692;0.704;0.849;0.89;0.928;0.851;0.888;0.892;0.897;0.943;0.947;0.963;0.959;0.935;0.965;0.911;0.946;0.918;0.899;0.646;0.365;0.948;0.896;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.05;16.05;16.07;15.97;15.96;16.8;17.01;16.69;16.6;17.56;18.15;18.54;18.69;16.43;16.24;16.18;16.24;16.27;16.25;16.27;16.48;16.76;16.64;16.44;16.9;17.29;17.74;17.49;16.78;17.08;17.14;17.16;17.14;17.28;17.39;17.6;17.29;17.59;17.61;17.71;17.69;17.96;18.22;18.07;18.34;18.15;18.22;19.52;19.27;19.61;19.59;18.81;18.32;18.11;18.08;17.89;17.82;17.87;17.63;20.02;20.42;20.45;20.42;20.75;21.05;21.38;21.21;21.57;21.46;21.58;19.66;19.3;17.88;17.55;20.4;21.35;22.91;22.71;16.56;15.63;15.05;14.71;15.52;15.43;15.37;15.38;15.39;15.42;15.39;14.61;14.41;14.27;14.02;14.3;14.4;14.21;14.35;14.64;14.92;15.25;15.66;15.88;16.06;16.06;13.9;13.7;13.41;13.32;13.74;12.73;12.7;12.76;12.81;12.68;12.69;12.66;12.79;12.83;12.95;13.05;12.99;12.98;13.01;13.02;13.05;47.02;48.75;49.92;50.96;49.51;49.89;50.53;51.08;50.6;49.95;49.51;49.99;50.03;48.53;47.53;47.2;46.57;46.92;46.41;45.96;45.79;45.62;45.52;45.14;44.26;43.47;42.87;44.0;43.89;43.76;43.72;43.92;37.13;35.92;34.79;34.66;35.95;35.96;35.93;35.95;29.69;28.52;27.58;27.16;28.41;28.19;28.13;28.28;28.12;28.19;28.15;26.71;26.19;25.62;25.32;25.01;24.61;23.82;23.68;24.84;25.27;25.46;25.7;25.75;23.09;22.59;22.31;22.04;22.65;22.69;22.6;22.81;22.17;22.13;22.4;21.94;22.08;22.02;22.03;22.74;23.07;23.44;23.12;23.18;23.27;23.21;23.42;21.27;20.09;18.99;18.68;20.15;20.15;20.25;20.28;20.22;20.26;17.8;16.93;16.41;16.02;16.76;16.7;16.67;16.64;16.64;16.03;15.75;15.69;15.81;15.77;15.7;15.47;15.3;15.09;14.92;15.38;15.4;15.46;15.36;14.94;14.95;14.91;14.72;14.87;14.92;15.1;15.33;15.16;15.07;15.1;15.1;15.11;13.23;13.53;13.6;13.67;13.67;13.93;14.31;14.12;15.28;15.92;16.58;16.65;15.84;15.88;23.42;24.52;26.4;26.34;23.96;23.37;23.11;23.0;22.8;22.83;22.99;22.71;22.86;22.75;28.92;31.42;33.99;34.31;31.51;37.01;39.99;42.55;43.5;40.13;40.53;40.92;41.28;41.13;46.03;48.69;50.42;51.07;49.2;49.63;50.24;50.59;50.98;12.55;12.55;12.39;12.21;12.74;12.97;13.11;13.02;13.27;13.17;13.29;13.66;25.35;25.16;25.38;24.39;23.35;22.16;21.28;21.08;20.53;19.71;19.18;18.81;18.99;19.36;19.49;18.37;18.11;17.89;17.97;18.04;18.18;18.08;18.11;18.02;24.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;10;10;13;24;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;9;9;12;24;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;9;9;12;24;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5AIS_C:ALA.90-.;5AIS_C:ASP.93-.;5AIS_C:THR.94-.;5AIS_C:ASP.96-.;5AIS_C:ASP.97-.;5AIS_C:PHE.98-.;5AIS_D:TYR.8-.;5AIS_D:PHE.9-.;5AIS_D:MET.11-.;5AIS_D:ARG.12-.;5AIS_D:GLY.13-.;5AIS_D:ARG.14-.;5AIS_D:ALA.15-.;5AIS_D:ILE.17-.;5AIS_D:ILE.18-.;5AIS_D:GLN.36-.;5AIS_D:TRP.39-.;5AIS_D:LYS.43-.;5AIS_D:LEU.46-.;5AIS_D:PHE.48-.;5AIS_D:GLY.49-.;5AIS_D:LYS.50-.;5AIS_D:ILE.51-.;5AIS_D:PRO.52-.;5AIS_D:ILE.53-.;5AIS_D:HIS.62-.;5AIS_D:GLN.63-.;5AIS_D:SER.64-.;5AIS_D:LEU.65-.;5AIS_D:ALA.66-.;5AIS_D:ILE.67-.;5AIS_D:ASP.96-.;5AIS_D:SER.100-.;5AIS_D:TRP.104-.;5AIS_D:ALA.105-.;5AIS_D:GLU.106-.;5AIS_D:LYS.107-.;5AIS_D:TYR.152-.;5AIS_L:CWC..-.;5AIS_M:MG..-. 0.0 0.0 0.0 0.0 0.0 False False N . 3.0 20.0 20.0 0.0 False 19.26;19.26;19.14;18.84;19.16;19.35;19.46;19.75;19.37;20.08;20.58;21.43;21.2;20.5;20.46;22.4;23.26;23.86;24.51;24.86 19.260000228881836;19.260000228881836;19.14000129699707;18.84000015258789;19.15999984741211;19.349998474121094;19.459999084472656;19.75;19.369998931884766;20.079999923706055;20.579999923706055;21.43000030517578;21.200000762939453;20.5;20.459999084472656;22.399999618530273;23.260000228881836;23.85999870300293;24.510000228881836;24.85999870300293 17.079999923706055;17.929999351501465;17.799999237060547;17.929999351501465;17.389999389648438;18.110000610351562;19.170000076293945;19.71000099182129;20.530000686645508;21.20500087738037;22.020000457763672;22.600000381469727;22.59500026702881;21.56999969482422;20.75;23.75;24.84000015258789;25.21500015258789;24.85999870300293;25.700000762939453 False 20.0 20.0 0.0 0.2719697952270508 2.7051773071289062 1.85 0.25 0.23 0.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.4 8.21 7069.0 0.8007742724606652 22.026480578397816 20.270000457763672 1.85 1.85 2.10 5AIS True 0.0199999999999999 False False 5AIS_GSH_N 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;5;7;5;7;8;8;7;15;10;8;9;12;10;11;10;9;9;12;5;10;8;8;8;9;10;7;8;6;9;12 12;14;4;6;4;6;7;7;6;14;9;7;8;11;9;10;9;8;8;11;4;9;7;7;7;8;9;6;7;5;8;11 12;14;4;6;4;6;7;7;6;14;9;7;8;11;9;10;9;8;8;11;4;9;7;7;7;8;9;6;7;5;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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3QAW_A:TYR.30-.;3QAW_A:TRP.31-.;3QAW_A:GLY.32-.;3QAW_A:SER.33-.;3QAW_A:GLY.34-.;3QAW_A:SER.35-.;3QAW_A:PRO.36-.;3QAW_A:PRO.37-.;3QAW_A:CYS.38-.;3QAW_A:TRP.39-.;3QAW_A:LYS.40-.;3QAW_A:VAL.41-.;3QAW_A:ILE.57-.;3QAW_A:PHE.59-.;3QAW_A:LYS.62-.;3QAW_A:HIS.64-.;3QAW_A:LYS.65-.;3QAW_A:ILE.69-.;3QAW_A:ASN.73-.;3QAW_A:ARG.75-.;3QAW_A:GLY.76-.;3QAW_A:GLN.77-.;3QAW_A:VAL.78-.;3QAW_A:PRO.79-.;3QAW_A:THR.80-.;3QAW_A:ASN.89-.;3QAW_A:GLU.90-.;3QAW_A:SER.91-.;3QAW_A:THR.92-.;3QAW_A:ALA.93-.;3QAW_A:ILE.94-.;3QAW_A:PHE.187-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 27.04;27.98;27.7;28.17;25.76;30.74;33.46;35.57;34.77;37.37;39.1;39.6;36.06;39.52;40.58;40.49;44.34;45.86;47.6;48.21 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3QAW_GSH_B 3qaw 2011-01-12 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.2 3qaw__1__1.A_2.A__1.B 3qaw 1 artifact 21 15 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.B A 2 3qaw__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 24.819599999999998;45.58105;41.29375 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 15 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.C;2.C A;A 3;3 1.A_92_67;1.A_91_66;1.A_90_65;1.A_40_15;1.A_64_39;1.A_65_40;1.A_77_52;1.A_78_53;2.A_127_102 1.A_34_9;1.A_35_10;1.A_36_11;1.A_37_12;1.A_38_13;1.A_40_15;1.A_59_34;1.A_64_39;1.A_65_40;1.A_75_50;1.A_76_51;1.A_77_52;1.A_78_53;1.A_79_54;1.A_89_64;1.A_90_65;1.A_91_66;1.A_92_67;2.A_123_98;2.A_126_101;2.A_127_102 14.0 2.52 18.0 2.46 23.0 ['C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['843', '285', '285'] ['47.80', '140.08', '140.77'] ['20.42', '60.41', '59.97'] ['0.32', '0.56', '0.40'] ['4.51', '4.91', '4.56'] ['137.52', '-179.96', '-0.05'] ['O12,C1', 'CA2,N2', 'CB2,CA2', 'O2,C2', 'C2,N3', 'CA3,N3', 'CA3,C3', 'O32,C3'] ['7199', '6970', '34', '10000', '1637', '2584', '303', '9831'] ['1.30', '1.45', '1.53', '1.23', '1.33', '1.45', '1.51', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['-4.74', '-2.09', '2.10', '-3.09', '-6.09', '-3.08', '-2.79', '-2.21'] ['1.15', '1.41', '1.55', '1.17', '1.20', '1.37', '1.44', '1.23'] ['O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '639', '29', '2669', '34', '3515', '366', '241', '303', '303'] ['122.14', '113.38', '113.84', '122.02', '111.28', '120.45', '116.54', '113.06', '122.68', '112.74'] ['3.53', '3.41', '2.33', '1.83', '1.43', '2.10', '2.02', '3.08', '4.04', '3.47'] ['0.02', '0.00', '0.46', '0.23', '0.03', '0.14', '0.09', '0.03', '0.91', '1.41'] ['-3.15', '2.52', '2.56', '-2.75', '2.09', '3.78', '-5.13', '3.09', '-3.38', '4.80'] ['111.04', '121.97', '119.80', '116.99', '114.27', '128.40', '106.19', '122.60', '109.01', '129.40'] Pass GSH -933654 182 3QAW__B__GSH 0.94 0.123 36.5 1.0 20.0 1.0 A 300.0 B 2.0 . True 0.116;0.108;0.076;0.096;0.11;0.089;0.122;0.124;0.082;0.111;0.117;0.099;0.154;0.119;0.142;0.105;0.115;0.112;0.112;0.117;0.08;0.096;0.1;0.095;0.117;0.112;0.105;0.084;0.087;0.106;0.124;0.088 -0.332;-0.431;-0.855;-0.641;-0.305;-0.757;-0.147;-0.112;-0.777;-0.37;-0.801;-0.767;0.162;-0.326;-0.467;-0.53;-0.828;-0.621;-0.474;-0.655;-0.79;-0.884;-0.748;-0.606;-0.299;-0.474;-0.861;-0.84;-0.826;-0.436;-0.397;-0.911 0.937;0.967;0.974;0.972;0.959;0.982;0.94;0.954;0.985;0.953;0.948;0.964;0.948;0.953;0.907;0.957;0.928;0.934;0.946;0.971;0.976;0.947;0.97;0.977;0.971;0.934;0.955;0.982;0.979;0.972;0.931;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.32;18.91;19.06;18.02;20.78;23.76;23.31;24.02;25.99;24.96;25.24;27.02;19.15;17.47;17.3;16.39;17.41;16.22;17.32;18.14;19.01;18.12;18.23;17.45;17.34;17.47;18.7;19.48;21.21;21.67;20.05;19.86;20.19;20.4;18.28;17.22;21.87;20.41;21.07;20.24;19.82;16.71;15.84;15.59;15.97;17.19;14.88;14.86;15.3;15.61;15.78;13.38;14.59;13.4;13.89;13.43;13.93;11.46;12.51;14.61;12.07;12.76;14.55;14.12;12.04;13.94;14.88;15.72;14.23;16.22;15.58;16.69;16.84;15.43;17.61;17.34;15.15;16.66;16.98;16.72;13.21;13.61;12.48;13.86;14.33;9.56;14.41;15.75;17.86;14.74;12.47;14.31;13.43;13.01;12.14;11.32;23.37;19.93;19.3;18.92;19.44;18.99;18.11;14.73;22.97;22.22;24.69;27.24;21.08;21.95;19.89;22.02;19.56;23.15;22.25;24.06;24.96;23.82;23.36;26.82;29.78;30.65;35.5;36.38;24.72;25.31;25.34;25.23;24.58;24.49;23.86;25.47;24.51;25.35;26.35;25.95;25.83;26.47;23.85;24.5;22.24;23.63;21.13;24.06;23.94;22.41;21.79;24.38;25.78;23.2;23.99;23.62;21.91;20.89;20.82;20.93;24.15;24.68;20.47;18.14;19.22;18.92;20.62;20.09;20.37;20.85;18.93;20.07;17.21;18.79;18.41;18.05;19.07;18.66;16.81;18.39;18.31;18.23;18.27;21.53;24.75;24.8;23.47;17.18;17.48;17.0;19.86;15.68;15.94;15.13;17.17;18.32;18.18;17.43;17.68;18.44;16.1;17.64;18.06;17.27;17.87;19.57;17.91;20.59;19.78;20.15;18.86;20.28;19.61;21.73;19.95;22.17;14.94;13.65;14.72;14.06;16.21;15.35;20.14;18.54;16.41;12.38;13.45;12.91;12.91;13.82;15.02;12.06;12.77;12.93;13.24;12.55;15.97;13.17;12.36;12.72;14.47;13.83;12.96;13.34;13.97;15.27;17.08;13.89;11.52;13.97;10.46;11.21;11.81;11.5;11.32;12.79;14.5;13.65;13.83;14.57;17.75;17.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;5;7;5;7;8;8;7;15;10;8;9;12;10;11;10;9;9;12;5;10;8;8;8;9;10;7;8;6;9;12 12;14;4;6;4;6;7;7;6;14;9;7;8;11;9;10;9;8;8;11;4;9;7;7;7;8;9;6;7;5;8;11 12;14;4;6;4;6;7;7;6;14;9;7;8;11;9;10;9;8;8;11;4;9;7;7;7;8;9;6;7;5;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3QAW_A:TYR.30-.;3QAW_A:TRP.31-.;3QAW_A:GLY.32-.;3QAW_A:SER.33-.;3QAW_A:GLY.34-.;3QAW_A:SER.35-.;3QAW_A:PRO.36-.;3QAW_A:PRO.37-.;3QAW_A:CYS.38-.;3QAW_A:TRP.39-.;3QAW_A:LYS.40-.;3QAW_A:VAL.41-.;3QAW_A:ILE.57-.;3QAW_A:PHE.59-.;3QAW_A:LYS.62-.;3QAW_A:HIS.64-.;3QAW_A:LYS.65-.;3QAW_A:ILE.69-.;3QAW_A:ASN.73-.;3QAW_A:ARG.75-.;3QAW_A:GLY.76-.;3QAW_A:GLN.77-.;3QAW_A:VAL.78-.;3QAW_A:PRO.79-.;3QAW_A:THR.80-.;3QAW_A:ASN.89-.;3QAW_A:GLU.90-.;3QAW_A:SER.91-.;3QAW_A:THR.92-.;3QAW_A:ALA.93-.;3QAW_A:ILE.94-.;3QAW_A:PHE.187-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 27.04;27.98;27.7;28.17;25.76;30.74;33.46;35.57;34.77;37.37;39.1;39.6;36.06;39.52;40.58;40.49;44.34;45.86;47.6;48.21 27.040000915527344;27.979999542236328;27.700000762939453;28.170000076293945;25.760000228881836;30.740001678466797;33.46000289916992;35.56999969482422;34.77000045776367;37.369998931884766;39.099998474121094;39.599998474121094;36.060001373291016;39.52000045776367;40.58000183105469;40.4900016784668;44.34000015258789;45.86000061035156;47.599998474121094;48.209999084472656 17.85999870300293;18.225000381469727;17.0;17.0;16.09500026702881;18.250000953674316;18.270000457763672;18.354999542236328;18.65999984741211;18.440000534057617;19.6899995803833;21.739999771118164;21.105000495910645;19.839999198913574;19.519999504089355;22.130001068115234;23.550000190734863;23.85499858856201;24.494999885559082;23.630001068115234 False 20.0 20.0 0.0 0.1542184352874755 0.161940336227417 2.2 0.2149 0.181 16.42 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.87 4.11 1933.0 2.01707100668515 31.41522510496989 25.559999465942383 2.2 1.86 3QAW True 0.0339 False True 3QAW_GSH_B 3qaw 2011-01-12 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.2 3qaw__1__1.A_2.A__2.B 3qaw 1 artifact 21 15 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 2.B A 2 3qaw__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 3.8173999999999992;45.58105;50.817249999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 15 2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_90_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_92_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_65_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_40_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_40_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_64_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_127_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.A;2.A A;A 1;1 243;243 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__B9VX79 1.C;2.C A;A 3;3 2.A_40_15;2.A_65_40;2.A_77_52;2.A_90_65;2.A_64_39;2.A_92_67;2.A_91_66;2.A_78_53;1.A_127_102 1.A_123_98;1.A_126_101;1.A_127_102;2.A_34_9;2.A_35_10;2.A_36_11;2.A_37_12;2.A_38_13;2.A_40_15;2.A_59_34;2.A_64_39;2.A_65_40;2.A_75_50;2.A_76_51;2.A_77_52;2.A_78_53;2.A_79_54;2.A_89_64;2.A_90_65;2.A_91_66;2.A_92_67 14.0 2.52 18.0 2.46 23.0 ['C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['843', '285', '285'] ['47.80', '140.08', '140.77'] ['20.42', '60.41', '59.97'] ['0.32', '0.56', '0.40'] ['4.51', '4.91', '4.56'] ['137.52', '-179.96', '-0.05'] ['O12,C1', 'CA2,N2', 'CB2,CA2', 'O2,C2', 'C2,N3', 'CA3,N3', 'CA3,C3', 'O32,C3'] ['7199', '6970', '34', '10000', '1637', '2584', '303', '9831'] ['1.30', '1.45', '1.53', '1.23', '1.33', '1.45', '1.51', '1.30'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['-4.74', '-2.09', '2.10', '-3.09', '-6.09', '-3.08', '-2.79', '-2.21'] ['1.15', '1.41', '1.55', '1.17', '1.20', '1.37', '1.44', '1.23'] ['O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '639', '29', '2669', '34', '3515', '366', '241', '303', '303'] ['122.14', '113.38', '113.84', '122.02', '111.28', '120.45', '116.54', '113.06', '122.68', '112.74'] ['3.53', '3.41', '2.33', '1.83', '1.43', '2.10', '2.02', '3.08', '4.04', '3.47'] ['0.02', '0.00', '0.46', '0.23', '0.03', '0.14', '0.09', '0.03', '0.91', '1.41'] ['-3.15', '2.52', '2.56', '-2.75', '2.09', '3.78', '-5.13', '3.09', '-3.38', '4.80'] ['111.04', '121.97', '119.80', '116.99', '114.27', '128.40', '106.19', '122.60', '109.01', '129.40'] Pass GSH -937982 0 7NC5__G__GSH 0.908 0.169 42.89 1.0 20.0 1.0 A 301.0 G 2.0 . True 0.081;0.089;0.082;0.132;0.094;0.087;0.071;0.085;0.111;0.101;0.083;0.092;0.09;0.07;0.108;0.157;0.114;0.11;0.08;0.079;0.067;0.103;0.084;0.075;0.081;0.076;0.083;0.083;0.095;0.085;0.088;0.095;0.094;0.118;0.075;0.069;0.115;0.133;0.116;0.089;0.092;0.099;0.092;0.094;0.087 -0.559;-0.427;-0.582;-0.205;-0.225;-0.362;-0.683;-0.401;0.023;-0.227;-0.44;-0.787;-0.287;-0.849;-0.47;0.159;0.129;0.016;-0.582;-0.591;-0.749;-0.627;-0.489;-0.738;-0.455;-0.53;-0.419;-0.823;-0.253;-0.401;-0.378;-0.205;-0.275;0.245;-0.484;-0.68;-0.453;0.465;0.085;-0.374;-0.264;-0.295;-0.264;-0.163;-0.305 0.97;0.963;0.96;0.945;0.955;0.962;0.979;0.972;0.948;0.953;0.972;0.979;0.988;0.969;0.904;0.959;0.937;0.949;0.966;0.976;0.977;0.961;0.975;0.978;0.956;0.955;0.966;0.978;0.969;0.969;0.982;0.969;0.974;0.956;0.987;0.968;0.975;0.96;0.966;0.978;0.973;0.975;0.984;0.959;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.84;26.72;26.05;24.06;27.07;28.12;28.85;28.48;29.17;28.77;28.93;26.34;26.56;27.09;28.13;27.11;27.85;27.51;27.12;28.45;28.77;27.71;28.37;27.8;29.85;30.03;31.33;29.54;30.75;34.38;37.7;41.82;43.74;46.47;30.76;32.12;32.8;31.48;32.9;32.86;33.12;32.47;32.52;30.88;32.84;33.94;35.19;35.31;29.6;28.65;27.39;28.76;28.27;27.96;26.78;26.94;27.07;27.32;27.02;27.2;27.05;26.84;28.27;27.8;28.02;29.42;32.63;35.39;33.96;37.6;36.82;28.13;28.67;26.8;25.3;31.04;32.89;37.06;32.6;26.07;26.92;25.93;27.44;27.49;28.5;28.26;24.27;24.22;23.91;25.16;24.6;25.36;26.42;27.29;27.96;23.52;24.21;24.65;24.69;23.69;23.76;23.31;29.37;31.06;32.21;31.29;30.63;31.37;29.87;33.64;34.97;35.27;37.72;35.92;38.1;40.6;44.88;44.71;35.56;36.07;34.28;33.71;38.52;41.67;45.26;48.32;51.38;34.0;33.05;32.43;32.28;32.63;32.54;32.17;33.98;35.46;35.33;36.74;37.14;38.98;30.97;30.17;29.66;29.87;29.84;30.12;29.8;29.59;30.32;29.66;29.79;30.88;29.49;29.21;28.64;29.94;30.13;30.42;28.94;27.73;28.87;28.12;27.76;29.88;30.25;32.08;30.44;31.62;31.51;28.25;28.02;27.37;28.27;29.61;32.19;35.4;37.22;39.1;26.87;28.14;26.58;26.18;30.12;33.25;39.07;38.27;25.64;25.91;25.8;26.22;25.9;26.85;25.89;25.37;25.77;26.54;25.75;25.62;25.24;25.77;27.57;28.55;29.18;28.17;29.1;26.14;25.97;25.98;24.11;26.12;26.77;26.64;27.64;26.97;27.93;27.33;28.52;28.22;27.99;26.5;27.33;26.57;27.64;28.73;30.71;33.1;33.87;36.27;26.46;25.23;24.44;23.77;25.6;25.25;23.56;24.05;24.07;24.83;24.21;23.62;24.01;23.66;24.03;23.83;23.79;23.9;24.65;23.5;23.95;24.36;25.83;24.21;24.27;24.53;22.69;23.26;22.55;25.14;23.46;23.59;23.0;24.35;24.13;24.98;21.16;22.3;22.59;23.51;22.66;23.51;23.43;24.92;25.01;24.98;25.61;25.7;25.86;26.08;26.91;25.51;25.13;25.35;26.9;28.26;28.0;27.1;30.75;33.69;35.87;38.43;41.08;29.82;30.91;31.54;32.01;32.89;35.65;37.04;37.05;40.88;41.06;39.54;40.21;41.45;43.35;42.2;45.76;24.66;25.97;25.65;27.5;26.47;27.49;29.97;27.96;31.31;28.46;30.25;24.31;24.38;24.08;24.5;23.88;24.01;24.02;23.96;24.92;24.58;23.5;26.25;27.18;27.35;27.78;23.49;23.6;23.38;23.62;23.75;23.94;24.0;23.73;24.13;24.59;25.69;24.68;25.41;26.03;26.28;26.91;26.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;8;10;8;8;7;8;11;9;8;10;8;8;10;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;5;8;10;9;9;12;8;9;8;6;6 11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;11;7;8;7;5;5 11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;11;7;8;7;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC5_A:PHE.29-.;7NC5_A:VAL.30-.;7NC5_A:VAL.31-.;7NC5_A:LYS.32-.;7NC5_A:THR.34-.;7NC5_A:THR.36-.;7NC5_A:SER.37-.;7NC5_A:THR.38-.;7NC5_A:HIS.39-.;7NC5_A:ASN.40-.;7NC5_A:THR.41-.;7NC5_A:LYS.43-.;7NC5_A:PRO.44-.;7NC5_A:VAL.60-.;7NC5_A:GLU.61-.;7NC5_A:LYS.62-.;7NC5_A:VAL.63-.;7NC5_A:SER.64-.;7NC5_A:PHE.68-.;7NC5_A:ASN.72-.;7NC5_A:HIS.74-.;7NC5_A:LYS.75-.;7NC5_A:MET.76-.;7NC5_A:VAL.77-.;7NC5_A:PRO.78-.;7NC5_A:ALA.79-.;7NC5_A:TRP.94-.;7NC5_A:GLU.95-.;7NC5_A:SER.96-.;7NC5_A:THR.97-.;7NC5_A:SER.98-.;7NC5_A:THR.99-.;7NC5_A:HIS.131-.;7NC5_A:THR.132-.;7NC5_A:GLY.136-.;7NC5_A:PRO.137-.;7NC5_A:LYS.140-.;7NC5_A:LEU.143-.;7NC5_A:LEU.148-.;7NC5_A:PHE.199-.;7NC5_B:THR.129-.;7NC5_B:LEU.130-.;7NC5_B:THR.132-.;7NC5_B:ALA.133-.;7NC5_B:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 33.02;32.65;31.94;32.29;30.67;34.05;35.16;37.81;37.63;40.52;42.39;43.72;36.81;46.39;49.82;50.46;54.91;59.31;65.76;62.5 33.02000045776367;32.64999771118164;31.940000534057617;32.290000915527344;30.670000076293945;34.04999923706055;35.15999984741211;37.80999755859375;37.62999725341797;40.52000045776367;42.38999938964844;43.720001220703125;36.80999755859375;46.38999938964844;49.81999969482422;50.46000289916992;54.90999984741211;59.30999755859375;65.75999450683594;62.5 27.64000129699707;28.039999961853027;27.329999923706055;26.479999542236328;27.489999771118164;29.66999912261963;29.66999912261963;30.670000076293945;32.08000183105469;29.654998779296875;30.8799991607666;30.670000076293945;29.59000015258789;29.984999656677246;30.755000114440918;32.48500061035156;31.290000915527344;32.62999725341797;36.06999969482422;32.16999816894531 False 20.0 20.0 0.0 0.7267746925354004 6.472630977630615 1.95 0.21 0.17 1.01 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 0.28 12661.0 0.7974053916022392 39.678216889960304 38.470001220703125 1.95 1.95 2.6 7NC5 True 0.0399999999999999 False True 7NC5_GSH_G 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__1__1.A__1.G 7nc5 1 artifact 19 8 1.A A 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.G A 2 7nc5__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -7.539250000000001;-2.6871;81.09755 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.V;1.U B;A 4;4 1.A_77_62;1.A_95_80;1.A_97_82;1.A_140_125;1.A_96_81;1.A_40_25 1.A_31_16;1.A_36_21;1.A_37_22;1.A_38_23;1.A_40_25;1.A_43_28;1.A_61_46;1.A_63_48;1.A_74_59;1.A_75_60;1.A_76_61;1.A_77_62;1.A_78_63;1.A_94_79;1.A_95_80;1.A_96_81;1.A_97_82;1.A_140_125;1.B_133_117 15.0 0.38 12.0 0.66 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['3406', '3314', '117', '116'] ['96.45', '96.51', '89.88', '59.95'] ['52.80', '52.55', '13.17', '51.80'] ['0.45', '0.07', '13.82', '13.03'] ['3.88', '4.62', '0.00', '0.00'] ['-13.68', '166.33', '156.32', '30.40'] ['N3', 'SG2'] ['2.76', '2.76'] ['0.59', '0.59'] ['4', '4'] Pass GSH -937985 3 7NC5__J__GSH 0.896 0.191 47.02 1.0 20.0 1.0 B 301.0 J 2.0 . True 0.103;0.102;0.098;0.098;0.097;0.122;0.111;0.124;0.1;0.102;0.073;0.078;0.138;0.119;0.084;0.101;0.13;0.119;0.108;0.115;0.101;0.106;0.119;0.1;0.106;0.108;0.103;0.124;0.112;0.117;0.11;0.125;0.104;0.098;0.106;0.104;0.107;0.092;0.086;0.105;0.094;0.149;0.107;0.108 -0.049;-0.228;-0.081;-0.081;-0.188;0.307;0.062;-0.322;-0.108;-0.068;-0.647;-0.538;0.496;0.071;-0.421;-0.656;0.463;0.24;-0.47;-0.453;-0.16;-0.056;0.323;-0.243;-0.065;-0.555;-0.113;0.351;0.125;0.305;0.258;-0.23;-0.091;-0.147;-0.056;-0.029;-0.047;-0.264;-0.288;-0.006;-0.758;0.823;-0.116;0.067 0.97;0.985;0.988;0.961;0.986;0.975;0.957;0.943;0.962;0.906;0.978;0.98;0.927;0.938;0.972;0.974;0.976;0.946;0.938;0.961;0.943;0.968;0.971;0.973;0.957;0.964;0.968;0.968;0.971;0.971;0.972;0.934;0.946;0.982;0.983;0.963;0.959;0.984;0.986;0.954;0.973;0.971;0.954;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.64;23.07;22.42;21.65;23.42;23.38;23.83;22.28;23.24;22.93;23.04;24.41;24.82;25.8;25.99;22.41;23.21;23.46;23.46;23.81;23.98;24.86;24.2;24.12;25.37;28.21;27.2;26.83;25.99;27.21;27.08;27.57;26.82;27.57;26.71;27.71;26.97;27.37;27.62;28.24;27.95;28.39;28.01;27.89;30.0;31.69;32.31;29.65;29.9;30.13;33.74;35.85;35.47;34.44;39.56;42.51;45.08;46.54;48.59;38.4;40.04;40.33;37.88;41.89;42.05;43.96;42.59;42.15;39.52;40.92;44.56;47.42;46.04;36.22;33.89;31.45;28.8;34.42;34.85;29.43;30.4;29.62;29.75;31.0;32.42;31.28;29.39;31.02;28.72;27.02;33.31;37.42;39.84;39.58;42.4;42.4;28.13;28.24;27.25;26.22;30.12;32.89;36.22;34.89;27.39;27.03;25.97;26.49;28.52;29.51;28.4;25.48;25.31;25.27;25.81;24.92;25.03;24.87;25.81;26.51;25.09;25.19;25.51;26.04;24.6;24.67;25.28;30.59;31.42;31.94;32.83;31.07;32.12;31.3;32.44;33.94;34.16;35.48;36.15;38.15;41.46;43.38;45.37;32.91;33.99;32.92;33.54;36.19;38.26;41.09;43.38;46.34;32.86;33.31;33.89;33.59;33.62;33.46;34.23;34.71;35.52;34.81;36.0;37.16;38.58;30.49;29.82;29.53;28.48;29.3;28.69;29.25;28.49;28.87;28.63;28.73;29.6;28.75;27.86;26.39;29.08;28.98;29.54;28.59;28.02;28.94;29.45;28.71;27.9;28.78;29.26;29.77;29.99;30.22;29.9;30.68;29.74;28.83;32.69;35.5;39.29;41.45;43.2;29.24;30.14;29.06;29.49;31.39;34.18;39.09;38.34;26.78;25.74;25.11;23.91;25.8;25.78;25.96;24.8;24.75;25.68;26.42;24.78;24.66;24.61;25.42;25.28;25.9;25.7;25.39;24.97;25.44;25.3;25.71;25.11;25.22;25.44;25.0;25.8;24.75;24.71;24.81;24.75;24.69;25.57;26.42;25.48;26.06;28.47;31.17;34.18;35.74;37.28;25.13;24.43;24.18;24.6;24.25;25.11;23.75;23.11;22.48;22.84;22.43;22.2;22.25;22.06;22.09;22.55;23.31;21.91;21.84;23.57;24.1;24.16;24.98;23.8;23.98;23.33;24.08;24.72;23.85;25.0;25.11;25.98;26.88;26.53;28.29;27.68;23.49;23.6;23.38;23.62;23.75;23.94;24.0;25.49;25.53;25.65;26.12;24.53;24.93;25.56;26.36;24.63;24.26;24.2;28.47;29.95;28.78;29.32;32.24;34.74;37.06;39.08;40.33;30.39;32.71;32.07;30.03;35.8;39.71;42.34;42.92;38.23;39.06;38.87;40.5;39.26;40.16;40.57;41.61;27.48;28.48;28.69;28.41;28.91;30.51;33.4;30.63;34.64;31.3;33.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;6;6;12;8;8;10;8;8;7;8;11;9;8;10;8;8;10;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;5;8;10;9;9;12 7;8;5;5;11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;11 7;8;5;5;11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC5_A:THR.129-.;7NC5_A:LEU.130-.;7NC5_A:ALA.133-.;7NC5_A:ALA.134-.;7NC5_B:PHE.29-.;7NC5_B:VAL.30-.;7NC5_B:VAL.31-.;7NC5_B:LYS.32-.;7NC5_B:THR.34-.;7NC5_B:THR.36-.;7NC5_B:SER.37-.;7NC5_B:THR.38-.;7NC5_B:HIS.39-.;7NC5_B:ASN.40-.;7NC5_B:THR.41-.;7NC5_B:LYS.43-.;7NC5_B:PRO.44-.;7NC5_B:VAL.60-.;7NC5_B:GLU.61-.;7NC5_B:LYS.62-.;7NC5_B:VAL.63-.;7NC5_B:SER.64-.;7NC5_B:PHE.68-.;7NC5_B:ASN.72-.;7NC5_B:HIS.74-.;7NC5_B:LYS.75-.;7NC5_B:MET.76-.;7NC5_B:VAL.77-.;7NC5_B:PRO.78-.;7NC5_B:ALA.79-.;7NC5_B:TRP.94-.;7NC5_B:GLU.95-.;7NC5_B:SER.96-.;7NC5_B:THR.97-.;7NC5_B:SER.98-.;7NC5_B:THR.99-.;7NC5_B:HIS.131-.;7NC5_B:THR.132-.;7NC5_B:GLY.136-.;7NC5_B:PRO.137-.;7NC5_B:LYS.140-.;7NC5_B:LEU.143-.;7NC5_B:LEU.148-.;7NC5_B:PHE.199-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 38.44;37.36;36.34;34.26;36.69;38.9;38.81;41.54;41.63;44.7;46.93;46.59;36.28;52.05;56.69;52.91;58.5;62.94;69.22;69.6 38.44000244140625;37.36000061035156;36.34000015258789;34.26000213623047;36.689998626708984;38.900001525878906;38.80999755859375;41.540000915527344;41.62999725341797;44.70000076293945;46.93000030517578;46.59000015258789;36.28000259399414;52.04999923706055;56.689998626708984;52.90999984741211;58.5;62.94000244140625;69.2199935913086;69.5999984741211 27.015000343322754;29.019999504089355;27.905000686645508;27.25;26.420000076293945;30.03499984741211;29.989999771118164;31.44999885559082;34.47999954223633;31.44999885559082;33.88999938964844;33.385000228881836;31.389999389648438;33.099998474121094;34.03499984741211;34.88999938964844;33.88999938964844;34.46999931335449;36.28000259399414;35.52000045776367 False 20.0 20.0 0.0 0.6943271160125732 6.472630977630615 1.95 0.21 0.17 1.01 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 0.28 12661.0 0.7974053916022392 39.678216889960304 38.470001220703125 1.95 1.95 2.6 7NC5 True 0.0399999999999999 False True 7NC5_GSH_J 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__1__1.B__1.J 7nc5 1 artifact 19 8 1.B B 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.J B 2 7nc5__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -17.925949999999997;4.591900000000001;58.52320000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_95_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_40_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.V B 4 1.B_140_124;1.B_96_80;1.B_95_79;1.B_40_24;1.B_77_61;1.B_97_81 1.A_133_118;1.B_31_15;1.B_36_20;1.B_37_21;1.B_38_22;1.B_40_24;1.B_41_25;1.B_43_27;1.B_63_47;1.B_74_58;1.B_75_59;1.B_76_60;1.B_77_61;1.B_78_62;1.B_94_78;1.B_95_79;1.B_96_80;1.B_97_81;1.B_140_124 15.0 0.39 12.0 0.54 15.0 ['N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['117', '1178', '1624', '348'] ['104.05', '21.81', '22.76', '42.56'] ['17.46', '8.12', '6.80', '18.73'] ['1.10', '0.99', '1.47', '0.08'] ['2.56', '1.87', '1.48', '3.74'] ['171.25', '152.18', '-28.34', '144.41'] Pass GSH -937987 5 7NC5__L__GSH 0.899 0.164 44.16 1.0 20.0 1.0 C 301.0 L 2.0 . True 0.09;0.1;0.113;0.133;0.093;0.092;0.099;0.095;0.117;0.107;0.112;0.112;0.099;0.114;0.09;0.116;0.094;0.097;0.119;0.107;0.11;0.11;0.118;0.096;0.12;0.108;0.098;0.099;0.098;0.094;0.085;0.094;0.092;0.116;0.129;0.12;0.148;0.106;0.101;0.104;0.097;0.088;0.117;0.096 -0.35;-0.182;0.107;-0.191;-0.245;-0.264;-0.181;-0.205;0.128;-0.127;0.127;-0.496;-0.118;0.129;-0.342;0.253;-0.343;-0.223;-0.394;-0.034;0.04;0.088;0.326;-0.093;-0.301;-0.02;-0.147;-0.181;-0.147;-0.275;-0.401;-0.145;-0.249;-0.438;0.376;0.392;0.801;0.081;-0.095;-0.029;-0.34;-0.342;0.305;-0.122 0.985;0.969;0.969;0.96;0.96;0.959;0.95;0.982;0.918;0.96;0.985;0.959;0.978;0.944;0.967;0.977;0.976;0.969;0.937;0.962;0.944;0.979;0.984;0.974;0.962;0.976;0.984;0.979;0.972;0.963;0.987;0.987;0.965;0.932;0.967;0.926;0.917;0.965;0.959;0.976;0.966;0.977;0.951;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.01;24.74;24.41;23.73;25.11;25.76;26.42;26.36;27.15;27.31;27.41;24.31;24.62;25.82;27.0;25.01;24.66;25.98;26.31;27.54;27.8;28.86;27.55;28.42;26.96;29.63;30.75;31.05;28.99;34.19;36.93;39.98;41.17;42.64;36.42;38.2;39.68;39.05;39.32;38.86;40.69;41.26;41.4;38.4;41.85;43.56;45.26;44.85;33.94;31.47;30.05;32.14;31.62;31.58;28.56;29.25;28.63;28.18;30.06;32.01;29.65;28.82;31.72;29.48;30.25;34.87;40.84;45.79;43.01;48.81;47.07;27.98;28.76;27.04;27.02;31.08;32.69;37.09;34.13;26.5;25.79;25.11;25.16;26.66;27.42;27.22;26.37;26.68;25.69;25.65;27.1;27.46;27.07;27.44;28.01;25.53;25.36;25.77;27.59;25.01;25.0;25.0;31.32;31.48;32.07;32.16;31.89;31.46;32.9;32.8;34.7;33.99;35.68;36.23;38.89;26.72;27.36;27.17;28.61;26.51;25.97;25.63;26.19;25.86;26.04;26.03;27.47;27.46;27.83;26.84;27.24;27.82;28.68;27.88;27.79;28.49;28.49;28.97;28.31;29.15;28.35;30.01;30.3;30.57;28.49;29.04;28.76;30.09;29.94;31.5;34.12;36.98;40.66;28.11;28.73;27.12;27.03;29.98;33.47;40.49;38.28;25.82;25.2;24.33;26.28;25.08;24.96;24.76;24.45;23.78;24.24;24.8;23.98;24.81;25.13;23.55;25.0;25.18;24.66;26.54;26.03;26.17;26.89;25.16;26.27;26.26;26.95;26.47;27.18;26.72;26.71;26.86;27.29;27.32;27.94;29.11;28.17;27.19;31.24;33.58;36.12;38.8;39.53;28.06;26.85;25.95;25.32;27.01;27.64;25.43;25.05;24.71;25.57;24.87;25.1;24.34;25.09;25.72;25.17;25.77;25.56;26.66;25.21;25.62;25.7;26.36;24.69;23.99;25.38;27.66;27.43;26.88;28.01;27.68;28.39;29.12;28.81;30.18;29.68;26.15;26.76;26.71;26.3;26.17;25.95;26.26;30.09;30.5;30.62;31.33;31.36;31.83;32.3;32.83;32.45;32.31;31.73;36.38;37.27;38.02;36.95;38.36;40.01;41.2;42.47;44.17;43.32;45.27;44.09;44.17;47.09;49.73;51.35;51.1;42.6;43.66;45.74;48.53;43.55;44.37;44.81;44.6;45.85;45.06;45.5;46.91;55.74;55.9;55.78;56.57;55.24;56.44;55.73;56.67;26.65;26.22;26.13;27.88;26.63;28.41;30.3;29.85;30.59;30.75;32.46;34.37;32.64;35.73;33.73;34.08;25.58;26.38;26.7;28.99;25.83;26.51;26.17;27.4;28.89;29.95;30.11;29.3;30.29;30.51;31.41;28.03;28.6;28.35;27.14;28.74;28.9;28.79;28.14;29.12;29.23;30.84;29.97;28.93;29.14;29.55;29.92;29.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;8;10;8;8;7;8;11;9;8;10;8;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;5;8;10;9;13;9;6;12;8;9;8;6;6 11;7;7;9;7;7;6;7;10;8;7;9;7;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;12;8;5;11;7;8;7;5;5 11;7;7;9;7;7;6;7;10;8;7;9;7;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;12;8;5;11;7;8;7;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC5_C:PHE.29-.;7NC5_C:VAL.30-.;7NC5_C:VAL.31-.;7NC5_C:LYS.32-.;7NC5_C:THR.34-.;7NC5_C:THR.36-.;7NC5_C:SER.37-.;7NC5_C:THR.38-.;7NC5_C:HIS.39-.;7NC5_C:ASN.40-.;7NC5_C:THR.41-.;7NC5_C:LYS.43-.;7NC5_C:PRO.44-.;7NC5_C:VAL.63-.;7NC5_C:SER.64-.;7NC5_C:PHE.68-.;7NC5_C:ASN.72-.;7NC5_C:HIS.74-.;7NC5_C:LYS.75-.;7NC5_C:MET.76-.;7NC5_C:VAL.77-.;7NC5_C:PRO.78-.;7NC5_C:ALA.79-.;7NC5_C:TRP.94-.;7NC5_C:GLU.95-.;7NC5_C:SER.96-.;7NC5_C:THR.97-.;7NC5_C:SER.98-.;7NC5_C:THR.99-.;7NC5_C:HIS.131-.;7NC5_C:THR.132-.;7NC5_C:GLY.136-.;7NC5_C:PRO.137-.;7NC5_C:LYS.140-.;7NC5_C:LEU.143-.;7NC5_C:TYR.144-.;7NC5_C:LEU.148-.;7NC5_C:ALA.195-.;7NC5_C:PHE.199-.;7NC5_D:THR.129-.;7NC5_D:LEU.130-.;7NC5_D:THR.132-.;7NC5_D:ALA.133-.;7NC5_D:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 37.08;36.85;35.27;33.74;33.44;38.51;39.16;41.15;40.17;43.85;43.78;43.89;34.96;47.06;51.36;48.64;53.84;57.29;60.58;62.53 37.08000183105469;36.849998474121094;35.27000045776367;33.7400016784668;33.44000244140625;38.5099983215332;39.15999984741211;41.14999771118164;40.16999816894531;43.849998474121094;43.78000259399414;43.88999938964844;34.96000289916992;47.060001373291016;51.36000061035156;48.63999938964844;53.84000015258789;57.290000915527344;60.58000183105469;62.529998779296875 30.110000610351562;29.809999465942383;29.1200008392334;27.940000534057617;29.23000144958496;30.960000038146973;30.299999237060547;31.274999618530273;35.1150016784668;30.94499969482422;31.524999618530273;31.550000190734863;29.979999542236328;30.059999465942383;31.469999313354492;32.900001525878906;32.15999984741211;34.96000289916992;34.83000183105469;38.5099983215332 False 20.0 20.0 0.0 0.7077782154083252 6.472630977630615 1.95 0.21 0.17 1.01 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 0.28 12661.0 0.7974053916022392 39.678216889960304 38.470001220703125 1.95 1.95 2.6 7NC5 True 0.0399999999999999 False True 7NC5_GSH_L 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__2__1.C__1.L 7nc5 2 artifact 19 9 1.C C 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.L C 2 7nc5__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 -8.907549999999999;3.6076500000000005;115.72715000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 9 1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_95_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_40_type:hydrophobic_contacts;1.C_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_140_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.C C 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.W C 4 1.C_77_63;1.C_95_81;1.C_97_83;1.C_140_126;1.C_96_82;1.C_40_26 1.C_31_17;1.C_36_22;1.C_37_23;1.C_38_24;1.C_40_26;1.C_41_27;1.C_43_29;1.C_63_49;1.C_74_60;1.C_75_61;1.C_76_62;1.C_77_63;1.C_78_64;1.C_94_80;1.C_95_81;1.C_96_82;1.C_97_83;1.C_140_126;1.D_133_118 15.0 0.41 12.0 0.49 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['111.42'] ['18.57'] ['6.06'] ['2.56'] ['-178.82'] Pass GSH -937989 7 7NC5__N__GSH 0.826 0.31 56.26 1.0 20.0 1.0 D 301.0 N 2.0 . True 0.095;0.099;0.086;0.089;0.092;0.097;0.113;0.131;0.108;0.114;0.086;0.081;0.129;0.093;0.077;0.112;0.095;0.108;0.202;0.103;0.096;0.108;0.082;0.104;0.119;0.096;0.09;0.083;0.105;0.083;0.092;0.089;0.079;0.106;0.09;0.104;0.088;0.064;0.071;0.143;0.132;0.195;0.087;0.095 -0.205;-0.295;-0.326;-0.265;-0.304;-0.249;0.107;-0.22;0.049;0.166;-0.414;-0.479;0.339;-0.359;-0.558;-0.496;-0.193;-0.004;0.814;-0.116;-0.235;0.067;-0.541;-0.1;-0.394;-0.251;-0.404;-0.418;0.061;-0.419;-0.696;-0.36;-0.519;-0.056;-0.303;-0.1;-0.342;-0.68;-0.642;-0.045;0.443;1.852;-0.305;-0.234 0.981;0.975;0.964;0.963;0.952;0.915;0.961;0.935;0.954;0.959;0.969;0.964;0.946;0.95;0.979;0.947;0.966;0.948;0.955;0.949;0.97;0.962;0.966;0.954;0.965;0.957;0.971;0.964;0.974;0.975;0.958;0.97;0.968;0.975;0.966;0.955;0.977;0.981;0.98;0.947;0.942;0.929;0.968;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.96;26.27;26.48;27.21;26.9;27.37;27.71;26.56;27.92;27.93;28.47;29.14;29.99;30.41;31.5;26.53;27.27;27.66;28.42;26.71;28.94;30.0;29.67;30.06;31.07;30.1;30.19;30.61;30.74;29.78;30.67;31.59;30.3;31.84;30.74;31.85;30.78;31.28;32.26;32.98;31.42;31.14;31.89;33.59;35.06;36.21;34.45;35.03;35.75;34.07;38.9;40.8;40.74;39.34;44.2;46.62;50.03;52.04;55.29;40.35;41.2;41.53;41.76;42.23;43.47;43.29;40.8;41.86;41.29;43.74;43.7;45.53;44.02;39.45;38.59;36.92;35.7;38.38;38.49;36.62;37.46;37.67;38.6;36.78;37.61;36.15;37.61;39.95;37.89;37.81;43.23;47.85;52.44;50.21;52.82;52.21;35.84;36.48;34.69;33.2;38.14;39.91;41.56;41.16;34.13;33.08;31.46;32.7;33.91;35.36;33.84;32.51;32.99;31.6;31.62;33.54;33.6;35.12;36.55;37.93;31.4;31.83;32.32;32.77;31.47;31.46;31.29;35.21;36.21;36.9;37.87;35.89;36.33;35.93;45.17;45.17;43.42;42.02;47.75;50.21;52.96;55.69;58.58;42.09;40.99;41.03;43.02;40.22;39.83;40.61;42.17;42.98;42.26;43.42;44.6;46.36;34.75;34.23;34.15;34.86;33.87;33.16;32.41;33.73;33.3;33.34;33.54;34.88;33.1;32.92;30.17;32.55;31.67;31.11;31.23;33.52;34.2;34.04;33.01;34.41;34.78;34.84;34.75;36.17;35.14;33.91;35.33;35.01;35.52;38.08;40.23;42.53;44.3;46.38;33.73;35.08;33.94;34.2;37.22;40.48;46.28;45.17;32.18;31.74;30.88;32.11;32.25;32.49;32.36;30.29;29.79;29.28;29.4;30.24;30.43;30.83;28.25;28.53;28.92;29.87;28.97;30.11;29.68;30.36;30.26;29.31;29.12;29.41;28.77;29.54;29.03;28.81;29.2;29.37;29.07;31.67;33.08;31.38;31.35;35.42;38.52;42.24;44.14;48.33;30.52;30.08;29.29;30.94;30.55;31.04;28.31;29.08;27.03;27.44;29.9;30.88;30.56;27.14;28.09;28.75;28.81;27.62;28.0;29.23;28.83;28.27;28.79;28.94;28.57;30.43;29.17;29.4;28.3;28.75;30.38;31.13;32.0;31.89;33.64;33.35;28.03;28.6;28.35;27.14;28.74;28.9;28.79;30.94;32.84;33.35;35.19;33.64;34.42;36.26;36.28;34.34;34.12;33.59;42.34;44.02;43.37;45.06;46.73;50.45;53.85;56.2;59.05;46.66;47.07;47.68;49.01;48.47;51.18;52.81;51.99;61.42;61.49;60.63;60.89;61.27;63.19;63.9;63.05;30.28;31.29;31.92;33.23;31.46;39.75;40.42;39.01;36.97;40.88;41.83;43.97;40.82;44.38;41.01;42.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;6;6;12;8;8;10;8;8;7;8;11;9;8;10;8;8;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;5;8;10;9;9;6;12 7;8;5;5;11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;5;11 7;8;5;5;11;7;7;9;7;7;6;7;10;8;7;9;7;7;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;5;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC5_C:THR.129-.;7NC5_C:LEU.130-.;7NC5_C:ALA.133-.;7NC5_C:ALA.134-.;7NC5_D:PHE.29-.;7NC5_D:VAL.30-.;7NC5_D:VAL.31-.;7NC5_D:LYS.32-.;7NC5_D:THR.34-.;7NC5_D:THR.36-.;7NC5_D:SER.37-.;7NC5_D:THR.38-.;7NC5_D:HIS.39-.;7NC5_D:ASN.40-.;7NC5_D:THR.41-.;7NC5_D:LYS.43-.;7NC5_D:PRO.44-.;7NC5_D:VAL.60-.;7NC5_D:LYS.62-.;7NC5_D:VAL.63-.;7NC5_D:SER.64-.;7NC5_D:PHE.68-.;7NC5_D:ASN.72-.;7NC5_D:HIS.74-.;7NC5_D:LYS.75-.;7NC5_D:MET.76-.;7NC5_D:VAL.77-.;7NC5_D:PRO.78-.;7NC5_D:ALA.79-.;7NC5_D:TRP.94-.;7NC5_D:GLU.95-.;7NC5_D:SER.96-.;7NC5_D:THR.97-.;7NC5_D:SER.98-.;7NC5_D:THR.99-.;7NC5_D:HIS.131-.;7NC5_D:THR.132-.;7NC5_D:GLY.136-.;7NC5_D:PRO.137-.;7NC5_D:LYS.140-.;7NC5_D:LEU.143-.;7NC5_D:LEU.148-.;7NC5_D:ALA.195-.;7NC5_D:PHE.199-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 54.51;51.61;48.04;44.76;43.62;52.97;54.68;58.0;59.91;59.07;57.55;55.96;46.34;59.99;60.56;58.79;59.96;63.68;65.86;69.39 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7NC5_GSH_N 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__2__1.D__1.N 7nc5 2 artifact 19 8 1.D D 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.N D 2 7nc5__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -7.24645;-6.900800000000001;138.7493 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_140_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.D_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.D D 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.X D 4 1.D_140_125;1.D_96_81;1.D_95_80;1.D_40_25;1.D_77_62;1.D_97_82 1.C_133_119;1.D_31_16;1.D_36_21;1.D_37_22;1.D_38_23;1.D_40_25;1.D_41_26;1.D_43_28;1.D_63_48;1.D_74_59;1.D_75_60;1.D_76_61;1.D_77_62;1.D_78_63;1.D_94_79;1.D_95_80;1.D_96_81;1.D_97_82;1.D_140_125 15.0 0.39 12.0 0.59 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['107.42'] ['18.51'] ['2.04'] ['2.56'] ['174.80'] ['HA31'] ['2.00'] ['0.44'] ['12'] Fail GSH -937993 11 7NC5__R__GSH 0.837 0.235 57.54 1.0 20.0 1.0 E 301.0 R 2.0 . 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7NC5_E:PHE.29-.;7NC5_E:VAL.30-.;7NC5_E:VAL.31-.;7NC5_E:LYS.32-.;7NC5_E:THR.34-.;7NC5_E:THR.36-.;7NC5_E:SER.37-.;7NC5_E:THR.38-.;7NC5_E:HIS.39-.;7NC5_E:ASN.40-.;7NC5_E:THR.41-.;7NC5_E:LYS.43-.;7NC5_E:PRO.44-.;7NC5_E:LYS.62-.;7NC5_E:VAL.63-.;7NC5_E:SER.64-.;7NC5_E:PHE.68-.;7NC5_E:ASN.72-.;7NC5_E:HIS.74-.;7NC5_E:LYS.75-.;7NC5_E:MET.76-.;7NC5_E:VAL.77-.;7NC5_E:PRO.78-.;7NC5_E:ALA.79-.;7NC5_E:TRP.94-.;7NC5_E:GLU.95-.;7NC5_E:SER.96-.;7NC5_E:THR.97-.;7NC5_E:SER.98-.;7NC5_E:THR.99-.;7NC5_E:HIS.131-.;7NC5_E:THR.132-.;7NC5_E:GLY.136-.;7NC5_E:PRO.137-.;7NC5_E:LYS.140-.;7NC5_E:LEU.148-.;7NC5_E:ALA.195-.;7NC5_E:PHE.199-.;7NC5_F:THR.129-.;7NC5_F:LEU.130-.;7NC5_F:ALA.133-.;7NC5_F:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 20.0 20.0 0.0 False 53.98;53.22;51.38;48.98;49.9;55.27;56.46;59.22;60.71;59.58;57.54;56.46;45.82;59.77;63.08;59.56;61.81;64.7;67.4;66.01 53.980003356933594;53.220001220703125;51.380001068115234;48.980003356933594;49.900001525878906;55.27000045776367;56.46000289916992;59.220001220703125;60.709999084472656;59.58000183105469;57.540000915527344;56.46000289916992;45.81999969482422;59.77000045776367;63.08000183105469;59.560001373291016;61.80999755859375;64.69999694824219;67.4000015258789;66.01000213623047 39.349998474121094;40.2400016784668;40.1299991607666;39.95000076293945;39.30999755859375;40.67999839782715;40.89500045776367;41.849998474121094;43.05499839782715;40.7549991607666;40.81999969482422;42.36000061035156;41.94000244140625;40.52499961853027;39.93000030517578;44.57999801635742;46.30999946594238;47.23000144958496;47.01499938964844;47.35500144958496 False 20.0 20.0 0.0 0.6766149997711182 6.472630977630615 1.95 0.21 0.17 1.01 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 0.28 12661.0 0.7974053916022392 39.678216889960304 38.470001220703125 1.95 1.95 2.6 7NC5 True 0.0399999999999999 False True 7NC5_GSH_R 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__3__1.E__1.R 7nc5 3 artifact 19 8 1.E E 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.R E 2 7nc5__3__1.R 1 R GSH SMALLMOLECULE cofactor 11 -4.16115;-0.7270999999999999;173.74264999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 8 1.E_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_95_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.E_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.E E 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.Y E 4 1.E_77_62;1.E_95_80;1.E_97_82;1.E_140_125;1.E_96_81;1.E_40_25 1.E_31_16;1.E_36_21;1.E_37_22;1.E_38_23;1.E_40_25;1.E_41_26;1.E_43_28;1.E_63_48;1.E_74_59;1.E_75_60;1.E_76_61;1.E_77_62;1.E_78_63;1.E_94_79;1.E_95_80;1.E_96_81;1.E_97_82;1.E_140_125;1.F_133_117 15.0 0.38 12.0 0.61 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['96.09', '53.54'] ['15.01', '51.80'] ['7.28', '6.62'] ['2.56', '2.59'] ['162.86', '36.81'] Pass GSH -937994 12 7NC5__S__GSH 0.85 0.217 55.04 1.0 20.0 1.0 F 301.0 S 2.0 . 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7NC5_E:THR.129-.;7NC5_E:LEU.130-.;7NC5_E:THR.132-.;7NC5_E:ALA.133-.;7NC5_E:ALA.134-.;7NC5_F:PHE.29-.;7NC5_F:VAL.30-.;7NC5_F:VAL.31-.;7NC5_F:LYS.32-.;7NC5_F:THR.34-.;7NC5_F:THR.36-.;7NC5_F:SER.37-.;7NC5_F:THR.38-.;7NC5_F:HIS.39-.;7NC5_F:ASN.40-.;7NC5_F:THR.41-.;7NC5_F:LYS.43-.;7NC5_F:PRO.44-.;7NC5_F:VAL.60-.;7NC5_F:GLU.61-.;7NC5_F:LYS.62-.;7NC5_F:VAL.63-.;7NC5_F:SER.64-.;7NC5_F:PHE.68-.;7NC5_F:ASN.72-.;7NC5_F:HIS.74-.;7NC5_F:LYS.75-.;7NC5_F:MET.76-.;7NC5_F:VAL.77-.;7NC5_F:PRO.78-.;7NC5_F:ALA.79-.;7NC5_F:TRP.94-.;7NC5_F:GLU.95-.;7NC5_F:SER.96-.;7NC5_F:THR.97-.;7NC5_F:SER.98-.;7NC5_F:THR.99-.;7NC5_F:HIS.131-.;7NC5_F:THR.132-.;7NC5_F:GLY.136-.;7NC5_F:PRO.137-.;7NC5_F:LYS.140-.;7NC5_F:LEU.143-.;7NC5_F:LEU.148-.;7NC5_F:ALA.195-.;7NC5_F:PHE.199-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 20.0 20.0 0.0 False 49.13;48.6;48.92;50.95;47.06;48.8;50.14;51.35;47.98;53.71;53.9;55.4;47.07;56.61;61.24;59.08;63.51;67.68;73.23;66.48 49.12999725341797;48.599998474121094;48.92000198364258;50.95000076293945;47.060001373291016;48.79999923706055;50.13999938964844;51.349998474121094;47.980003356933594;53.709999084472656;53.900001525878906;55.400001525878906;47.06999969482422;56.6099967956543;61.2400016784668;59.08000183105469;63.5099983215332;67.68000030517578;73.22999572753906;66.4800033569336 37.77000045776367;38.15999984741211;38.16999816894531;37.46000289916992;38.32999801635742;39.0099983215332;39.6349983215332;40.46999740600586;41.71500015258789;39.75;40.81999969482422;41.869998931884766;40.57499885559082;39.78499984741211;40.329999923706055;41.94000244140625;43.045000076293945;43.045000076293945;45.34499931335449;41.94000244140625 False 20.0 20.0 0.0 0.7153763771057129 6.472630977630615 1.95 0.21 0.17 1.01 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.3 0.28 12661.0 0.7974053916022392 39.678216889960304 38.470001220703125 1.95 1.95 2.6 7NC5 True 0.0399999999999999 False True 7NC5_GSH_S 7nc5 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 1.95 7nc5__3__1.F__1.S 7nc5 3 artifact 19 8 1.F F 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.S F 2 7nc5__3__1.S 1 S GSH SMALLMOLECULE cofactor 11 -14.186600000000002;-4.7136;196.95199999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 8 1.F_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_40_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.F_40_type:hydrophobic_contacts;1.F_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.F F 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.Z;1.Y F;E 4;4 1.F_96_80;1.F_95_79;1.F_40_24;1.F_77_61;1.F_97_81 1.E_133_118;1.F_31_15;1.F_36_20;1.F_37_21;1.F_38_22;1.F_40_24;1.F_41_25;1.F_43_27;1.F_63_47;1.F_74_58;1.F_75_59;1.F_76_60;1.F_77_61;1.F_78_62;1.F_94_78;1.F_95_79;1.F_96_80;1.F_97_81;1.F_140_124 15.0 0.41 12.0 0.48 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['109.85'] ['18.57'] ['4.49'] ['2.56'] ['177.24'] Pass GSH -937999 17 7NC6__H__U8B 0.875 0.206 70.74 1.0 20.0 1.0 B 301.0 H 2.0 . 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC6_A:THR.129-.;7NC6_A:LEU.130-.;7NC6_A:THR.132-.;7NC6_A:ALA.133-.;7NC6_A:ALA.134-.;7NC6_B:PHE.29-.;7NC6_B:VAL.30-.;7NC6_B:VAL.31-.;7NC6_B:LYS.32-.;7NC6_B:THR.34-.;7NC6_B:THR.36-.;7NC6_B:SER.37-.;7NC6_B:THR.38-.;7NC6_B:HIS.39-.;7NC6_B:ASN.40-.;7NC6_B:THR.41-.;7NC6_B:VAL.42-.;7NC6_B:LYS.43-.;7NC6_B:PRO.44-.;7NC6_B:VAL.60-.;7NC6_B:GLU.61-.;7NC6_B:LYS.62-.;7NC6_B:VAL.63-.;7NC6_B:SER.64-.;7NC6_B:PHE.68-.;7NC6_B:ASN.72-.;7NC6_B:HIS.74-.;7NC6_B:LYS.75-.;7NC6_B:MET.76-.;7NC6_B:VAL.77-.;7NC6_B:PRO.78-.;7NC6_B:ALA.79-.;7NC6_B:TRP.94-.;7NC6_B:GLU.95-.;7NC6_B:SER.96-.;7NC6_B:THR.97-.;7NC6_B:SER.98-.;7NC6_B:THR.99-.;7NC6_B:HIS.131-.;7NC6_B:THR.132-.;7NC6_B:GLY.136-.;7NC6_B:PRO.137-.;7NC6_B:LYS.140-.;7NC6_B:LEU.143-.;7NC6_B:LYS.147-.;7NC6_B:LEU.148-.;7NC6_B:ALA.195-.;7NC6_B:PHE.199-.;7NC6_I:EDO..-.;7NC6_J:EDO..-.;7NC6_K:ACT..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 84.11;75.58;69.85;64.69;78.49;84.66;55.79;54.06;47.4;60.07;61.16;67.11;66.59;73.71;73.24;54.91;76.84;91.01;87.48;88.06 84.11000061035156;75.58000183105469;69.85000610351562;64.68999481201172;78.48999786376953;84.65999603271484;55.790000915527344;54.060001373291016;47.400001525878906;60.06999969482422;61.15999984741211;67.11000061035156;66.58999633789062;73.70999908447266;73.23999786376953;54.90999984741211;76.84000396728516;91.01000213623047;87.4800033569336;88.05999755859375 43.42000198364258;44.125;42.56999969482422;40.900001525878906;51.12999725341797;48.619998931884766;36.68000030517578;37.94499969482422;38.480003356933594;39.19499969482422;37.71500015258789;41.76000213623047;45.20499801635742;43.51499938964844;44.82999801635742;44.82999801635742;48.31999969482422;53.42000198364258;47.22500038146973;43.94000244140625 False 20.0 20.0 0.0 0.7740092277526855 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_H 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__1__1.B__1.H_1.I_1.J 7nc6 1 holo 42 11 1.B B 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.H;1.I;1.J B;B;B 2;3;3 7nc6__1__1.H 1 H U8B SMALLMOLECULE oligopeptide 11 -8.01905;-3.5730000000000004;80.58205000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False False False 5 20 9 1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_96_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_140_type:hydrophobic_contacts;1.B_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.R;1.J;1.I;1.Q B;B;B;A 5;3;3;5 1.B_140_125;1.B_96_81;1.B_40_25;1.B_77_62;1.B_97_82 1.A_133_117;1.B_31_16;1.B_36_21;1.B_37_22;1.B_38_23;1.B_39_24;1.B_40_25;1.B_41_26;1.B_43_28;1.B_63_48;1.B_74_59;1.B_75_60;1.B_76_61;1.B_77_62;1.B_78_63;1.B_94_79;1.B_95_80;1.B_96_81;1.B_97_82;1.B_140_125 0.75 12.0 1.89 15.0 ['O25,C19,C8,N9', 'N20,C19,C8,N9'] ['3406', '3314'] ['103.26', '104.05'] ['53.14', '52.95'] ['0.04', '0.03'] ['2.32', '2.38'] ['-6.68', '174.10'] ['C8,C7,S6', 'C12,C13,C14', 'C22,C21,N20', 'C13,C12,C10', 'C8,C19,N20', 'C21,N20,C19'] ['34', '29', '54', '372', '366', '302'] ['114.19', '113.84', '110.43', '113.04', '116.54', '122.34'] ['1.12', '2.33', '1.93', '2.23', '2.02', '1.44'] ['0.45', '3.64', '1.95', '0.01', '0.33', '0.35'] ['-3.16', '-3.32', '-2.43', '-2.05', '-2.72', '2.37'] ['110.64', '106.10', '105.75', '108.47', '111.07', '125.75'] Fail U8B -938002 20 7NC6__G__U8B 0.879 0.183 67.28 1.0 38.0 1.0 A 301.0 G 2.0 . 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0.972;0.978;0.969;0.958;0.97;0.974;0.949;0.979;0.975;0.962;0.981;0.98;0.976;0.989;0.955;0.923;0.944;0.948;0.96;0.966;0.98;0.982;0.958;0.967;0.982;0.967;0.978;0.975;0.967;0.982;0.988;0.98;0.975;0.946;0.977;0.941;0.972;0.968;0.96;0.979;0.96;0.979;0.952;0.965;0.952;0.944;0.96;0.965;0.963;0.908;0.981;0.948;0.953;0.964;0.981;0.979;0.979;0.979;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.59;34.45;33.93;33.04;34.47;34.81;36.83;35.23;37.03;35.36;36.41;34.08;33.91;34.9;33.87;35.93;34.72;39.27;35.96;39.09;43.14;42.35;40.41;41.68;41.3;47.97;48.37;46.66;49.73;52.77;59.57;62.28;63.99;71.0;48.24;49.38;48.74;49.09;49.72;52.34;50.24;49.17;51.97;51.21;52.79;53.4;50.28;52.66;49.99;57.54;55.63;57.86;56.2;46.32;42.13;39.36;39.37;43.36;43.18;37.44;38.73;37.85;35.21;38.63;41.44;38.49;37.62;39.96;37.69;38.76;41.16;45.6;46.89;48.91;49.66;51.91;36.22;35.79;33.34;34.3;36.84;36.91;37.17;39.33;34.3;36.11;34.85;36.22;37.75;43.1;37.57;33.87;32.79;31.99;35.33;32.44;31.99;31.15;32.98;34.55;30.48;32.84;35.64;36.79;32.8;32.77;31.62;40.88;41.37;40.86;42.36;41.21;40.91;42.36;44.28;48.34;48.65;50.14;49.58;52.7;55.63;60.68;62.62;49.85;51.25;47.37;46.51;56.43;60.65;64.56;66.42;68.11;47.37;46.77;45.22;46.9;46.13;47.26;45.28;46.54;48.85;46.96;52.67;49.78;51.02;41.94;40.49;39.49;36.82;38.73;37.26;35.99;37.16;35.83;37.16;36.55;40.29;38.2;38.18;38.1;37.0;38.03;38.85;34.03;32.86;33.82;34.42;38.23;31.91;33.92;35.04;35.8;34.57;36.64;36.23;39.47;38.69;39.21;41.93;46.96;50.3;55.35;61.33;39.61;39.89;35.62;36.94;43.38;49.61;57.44;65.05;34.65;34.44;32.56;29.99;34.93;35.99;36.0;32.32;32.74;33.7;38.41;32.09;31.48;32.5;33.89;33.1;33.65;34.52;33.72;29.72;31.76;31.58;34.63;32.22;30.97;32.36;30.41;32.04;31.4;32.0;31.68;31.72;30.71;29.92;31.51;30.94;31.88;33.52;36.7;40.14;41.03;41.88;30.56;31.4;31.72;34.97;30.04;28.21;30.76;29.41;27.24;28.38;28.87;27.36;29.53;26.92;26.97;28.48;29.36;25.93;23.57;30.25;31.96;32.07;34.97;30.76;31.78;31.89;32.98;32.33;31.5;31.16;32.54;32.95;34.46;34.37;36.83;34.73;31.27;31.91;31.6;30.96;31.68;34.83;31.54;33.41;33.81;33.55;37.68;34.79;36.03;36.4;36.99;31.8;31.94;34.76;35.12;32.99;33.23;34.2;38.15;32.87;33.69;32.85;32.08;34.72;34.77;33.86;36.07;37.15;36.48;33.7;33.83;34.26;38.83;34.02;34.26;37.02;37.23;36.51;38.63;41.74;44.33;48.67;52.61;36.26;36.05;36.97;35.01;36.18;36.64;35.89;37.21;35.6;37.1;36.61;35.26;37.84;39.48;40.47;37.78;40.19;43.17;45.01;43.8;46.25;44.68;44.38;46.74;46.14;46.92;42.04;40.75;39.78;37.45;45.69;50.05;51.42;54.61;39.55;41.39;41.95;44.89;40.75;41.36;43.87;42.84;45.03;43.0;44.34;45.41;42.69;46.38;48.1;48.64;45.9;47.26;46.32;46.99;47.67;47.83;48.09;48.85;53.39;51.24;53.56;57.13;59.14;64.35;67.06;72.88;47.38;50.01;48.73;49.26;52.37;57.37;58.71;57.59;38.24;37.43;37.3;38.8;37.44;38.59;36.94;40.54;33.3;35.16;35.05;33.93;34.5;34.56;34.18;34.22;34.88;34.34;39.6;35.68;37.49;38.0;37.37;38.21;38.76;38.59;44.5;44.47;43.19;44.14;45.29;44.5;45.69;43.84;46.42;44.9;42.26;50.19;51.64;56.69;52.35;43.87;43.33;44.15;46.18;40.34;38.88;37.99;40.69;37.18;38.83;36.76;25.85;26.96;26.01;26.79;26.67;26.41;27.32;26.07;27.65;28.7;28.47;28.47;29.06;29.4;31.0;26.38;28.17;28.54;29.89;29.15;27.55;28.95;28.35;29.02;29.5;29.79;30.09;30.7;30.73;30.7;32.05;30.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;8;10;8;6;8;7;8;11;9;8;10;8;8;10;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;9;5;8;8;6;10;13;15;9;13;12;10;9;9;8;12;8;9;12;8;9;8;6;6 11;7;7;9;7;5;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;8;4;7;7;5;9;12;14;8;12;11;9;8;8;7;11;7;8;11;7;8;7;5;5 11;7;7;9;7;5;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;8;4;7;7;5;9;12;14;8;12;11;9;8;8;7;11;7;8;11;7;8;7;5;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC6_A:PHE.29-.;7NC6_A:VAL.30-.;7NC6_A:VAL.31-.;7NC6_A:LYS.32-.;7NC6_A:THR.34-.;7NC6_A:ALA.35-.;7NC6_A:THR.36-.;7NC6_A:SER.37-.;7NC6_A:THR.38-.;7NC6_A:HIS.39-.;7NC6_A:ASN.40-.;7NC6_A:THR.41-.;7NC6_A:LYS.43-.;7NC6_A:PRO.44-.;7NC6_A:VAL.60-.;7NC6_A:GLU.61-.;7NC6_A:LYS.62-.;7NC6_A:VAL.63-.;7NC6_A:SER.64-.;7NC6_A:PHE.68-.;7NC6_A:ASN.72-.;7NC6_A:HIS.74-.;7NC6_A:LYS.75-.;7NC6_A:MET.76-.;7NC6_A:VAL.77-.;7NC6_A:PRO.78-.;7NC6_A:ALA.79-.;7NC6_A:TRP.94-.;7NC6_A:GLU.95-.;7NC6_A:SER.96-.;7NC6_A:THR.97-.;7NC6_A:SER.98-.;7NC6_A:THR.99-.;7NC6_A:HIS.131-.;7NC6_A:THR.132-.;7NC6_A:LEU.135-.;7NC6_A:GLY.136-.;7NC6_A:PRO.137-.;7NC6_A:THR.138-.;7NC6_A:ALA.139-.;7NC6_A:LYS.140-.;7NC6_A:TYR.141-.;7NC6_A:TRP.142-.;7NC6_A:LEU.143-.;7NC6_A:TYR.144-.;7NC6_A:PHE.145-.;7NC6_A:LYS.147-.;7NC6_A:LEU.148-.;7NC6_A:ILE.164-.;7NC6_A:PRO.198-.;7NC6_A:PHE.199-.;7NC6_A:THR.204-.;7NC6_A:LEU.207-.;7NC6_A:PHE.208-.;7NC6_B:THR.129-.;7NC6_B:LEU.130-.;7NC6_B:THR.132-.;7NC6_B:ALA.133-.;7NC6_B:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 38.0 38.0 0.0 False 70.69;77.6;68.87;62.27;56.47;53.25;64.72;70.42;42.93;49.27;50.79;51.11;52.74;54.08;52.16;60.7;59.39;50.04;60.54;75.35;73.73;74.18;67.07;65.25;64.81;63.87;66.11;66.66;81.65;74.08;83.79;79.95;83.44;86.35;86.21;85.41;80.1;90.71 70.68999481201172;77.5999984741211;68.87000274658203;62.27000045776367;56.470001220703125;53.25;64.7199935913086;70.41999816894531;42.93000030517578;49.27000045776367;50.790000915527344;51.1099967956543;52.7400016784668;54.08000183105469;52.15999984741211;60.70000076293945;59.38999938964844;50.040000915527344;60.540000915527344;75.35000610351562;73.72999572753906;74.18000030517578;67.06999969482422;65.25;64.81000518798828;63.869998931884766;66.11000061035156;66.65999603271484;81.6500015258789;74.08000183105469;83.78999328613281;79.95000457763672;83.44000244140625;86.35000610351562;86.20999908447266;85.41000366210938;80.0999984741211;90.70999908447266 45.689998626708984;49.09000015258789;44.80500030517578;44.29999923706055;39.72999954223633;38.5;46.31999969482422;47.670000076293945;34.93000030517578;35.079999923706055;34.599998474121094;35.79999923706055;34.029998779296875;38.62999725341797;42.07500076293945;41.810001373291016;43.84000015258789;41.489999771118164;46.77000045776367;46.65999984741211;56.470001220703125;44.32999801635742;44.5;41.38999938964844;41.38999938964844;44.23499870300293;44.5;44.48500061035156;46.35000038146973;42.60000038146973;50.040000915527344;50.040000915527344;52.369998931884766;55.62999725341797;52.954999923706055;52.65999984741211;52.369998931884766;54.6099967956543 False 38.0 38.0 0.0 1.0321028232574463 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_G 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__1__1.A__1.G 7nc6 1 holo 33 12 1.A A 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.G A 2 7nc6__1__1.G 1 G U8B SMALLMOLECULE oligopeptide 16 -15.256684210526316;3.8689473684210522;57.675131578947365 OC[C@]1(S)NC(=O)[C@](NC1=O)(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cc1ccccc1 [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C@]1(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@](S[H])(C([H])([H])O[H])C(=O)N1[H] 571.1406695080008 -2.5992999999999924 9.0 12.0 2.0 38.0 False False False False 9 33 12 1.A_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_36_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_39_type:hydrophobic_contacts;1.A_143_type:hydrophobic_contacts;1.A_199_type:pi_stacks__stack_type:T;1.A_140_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_140_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.A_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.A;1.B A;B 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.Q A 5 1.A_77_61;1.A_97_81;1.A_199_183;1.A_140_124;1.A_143_127;1.A_96_80;1.A_39_23;1.A_36_20;1.A_40_24 1.A_31_15;1.A_35_19;1.A_36_20;1.A_37_21;1.A_38_22;1.A_39_23;1.A_40_24;1.A_41_25;1.A_43_27;1.A_61_45;1.A_63_47;1.A_74_58;1.A_75_59;1.A_76_60;1.A_77_61;1.A_78_62;1.A_94_78;1.A_95_79;1.A_96_80;1.A_97_81;1.A_136_120;1.A_139_123;1.A_140_124;1.A_142_126;1.A_143_127;1.A_144_128;1.A_147_131;1.A_148_132;1.A_199_183;1.A_204_188;1.A_207_191;1.A_208_192;1.B_133_118 2.32 28.0 1.5 30.0 ['C2,C3,C4,C5', 'O25,C19,C8,N9', 'N20,C19,C8,N9', 'C12,C13,C14,C16', 'C27,C29,C50,O51'] ['56', '3406', '3314', '40', '27'] ['40.93', '104.93', '105.32', '72.71', '96.20'] ['21.61', '53.23', '53.01', '53.57', '37.25'] ['2.81', '0.01', '0.03', '6.81', '1.03'] ['3.57', '1.88', '2.11', '2.50', '3.70'] ['-129.39', '4.96', '-175.40', '41.79', '-176.75'] ['C4,C5', 'C4,C3', 'C5,C53', 'C53,N52', 'C27,N26', 'C29,C27'] ['24', '2575', '39', '256', '256', '38'] ['1.55', '1.51', '1.52', '1.34', '1.34', '1.52'] ['0.01', '0.02', '0.03', '0.01', '0.01', '0.03'] ['0.01', '0.00', '0.04', '0.02', '0.02', '0.05'] ['-2.35', '-5.15', '-3.74', '6.53', '6.09', '-3.84'] ['1.52', '1.42', '1.41', '1.42', '1.41', '1.41'] ['C5,C4,C3', 'C4,C5,C53', 'C13,C12,C10', 'C4,C3,C55', 'O54,C53,N52', 'O28,C27,N26'] ['23', '26', '372', '4627', '256', '256'] ['114.97', '108.94', '113.04', '121.07', '123.32', '123.32'] ['1.31', '1.17', '2.23', '1.34', '1.67', '1.67'] ['0.13', '1.81', '0.01', '0.02', '1.82', '1.64'] ['2.14', '2.93', '-2.36', '2.22', '-3.89', '-3.78'] ['117.78', '112.36', '107.75', '124.03', '116.81', '116.99'] ['C57'] ['2.52'] ['0.40'] ['27'] Fail U8B -938004 22 7NC6__L__U8B 0.812 0.231 67.18 1.0 38.0 1.0 C 301.0 L 2.0 . True 0.133;0.122;0.11;0.12;0.107;0.086;0.097;0.107;0.107;0.095;0.121;0.12;0.131;0.123;0.131;0.111;0.13;0.116;0.092;0.121;0.112;0.104;0.119;0.129;0.129;0.145;0.143;0.1;0.112;0.125;0.112;0.117;0.098;0.127;0.119;0.129;0.105;0.091;0.087;0.099;0.09;0.091;0.088;0.183;0.1;0.123;0.222;0.119;0.087;0.113;0.106;0.111;0.119;0.113;0.088;0.109;0.131;0.122;0.102 0.262;-0.034;-0.276;-0.574;-0.231;-0.559;-0.416;-0.258;-0.231;-0.487;-0.127;0.009;-0.423;0.084;0.147;-0.614;-0.437;-0.155;-0.515;0.014;-0.27;-0.337;-0.588;0.119;0.107;0.469;0.5;-0.325;-0.601;0.05;-0.139;-0.087;-0.397;0.049;-0.009;0.01;-0.174;-0.476;-0.601;-0.318;-0.985;-0.564;-0.6;1.099;-0.374;0.056;0.823;-0.192;-0.842;-0.091;-0.295;-0.157;-0.192;-0.151;-0.582;-0.393;0.213;0.11;-0.262 0.976;0.983;0.989;0.971;0.97;0.948;0.925;0.965;0.979;0.961;0.985;0.972;0.928;0.979;0.939;0.953;0.953;0.941;0.964;0.975;0.97;0.976;0.943;0.966;0.966;0.958;0.979;0.981;0.96;0.973;0.989;0.983;0.971;0.966;0.973;0.971;0.991;0.948;0.964;0.888;0.977;0.971;0.959;0.946;0.938;0.916;0.885;0.912;0.957;0.969;0.969;0.958;0.968;0.961;0.982;0.958;0.98;0.963;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.95;33.45;33.57;32.47;32.85;33.01;34.9;34.98;36.49;38.23;37.24;33.42;32.77;33.01;36.08;32.8;33.3;33.08;32.73;35.22;36.2;35.77;35.55;37.02;37.05;38.06;40.65;40.25;38.26;44.59;49.24;53.6;57.49;61.34;42.24;44.82;45.73;47.18;45.05;47.52;45.84;45.56;48.46;49.24;49.48;50.53;49.9;49.7;47.36;50.85;53.52;59.53;53.92;42.02;39.47;36.43;37.65;41.63;41.08;34.18;36.78;37.34;35.89;37.52;36.86;38.81;35.52;38.2;36.11;35.64;40.21;45.57;49.76;47.84;50.13;48.61;34.16;34.75;33.8;33.34;36.73;37.88;36.9;41.35;33.74;34.13;32.37;30.42;34.46;35.68;33.89;33.69;34.9;32.4;36.12;36.04;35.33;35.26;36.76;38.6;29.68;31.16;32.52;32.22;31.7;31.39;30.13;37.53;39.3;40.88;40.81;38.81;39.14;39.79;42.79;45.68;44.44;50.88;48.47;51.84;52.84;53.76;56.97;41.78;42.9;40.87;38.73;46.75;49.89;53.4;55.5;60.73;38.06;39.02;40.33;40.5;39.68;37.86;39.89;43.81;46.97;46.86;51.17;47.49;50.23;36.43;37.43;37.6;37.07;36.78;33.68;36.24;33.52;35.4;34.34;34.6;37.1;37.63;37.76;38.5;37.19;36.05;35.78;32.12;38.37;38.69;37.73;34.46;36.96;37.25;36.65;38.41;36.61;37.53;38.01;39.56;38.79;39.98;42.84;46.82;49.84;51.93;56.87;37.81;35.99;34.24;35.47;35.56;40.97;53.89;53.22;31.65;32.31;30.75;33.11;31.68;32.04;33.16;32.85;32.52;34.13;36.78;32.07;33.55;33.96;34.69;34.29;33.36;34.03;34.23;38.34;37.74;37.22;37.26;38.15;38.51;40.69;37.99;42.11;38.73;37.14;37.78;38.91;38.82;36.64;39.19;36.0;34.56;42.89;46.52;49.91;48.93;53.22;35.65;36.03;36.06;35.14;35.55;37.33;35.49;35.13;33.5;35.76;36.42;36.89;38.28;32.18;33.38;33.03;33.23;32.88;32.25;32.88;33.65;32.01;31.83;34.21;35.28;34.94;34.81;34.54;33.43;35.35;36.08;35.96;35.57;35.3;39.01;37.73;32.1;33.56;34.16;32.87;34.72;35.52;34.66;38.67;38.67;35.69;40.0;38.04;38.25;39.07;39.63;35.63;36.71;38.21;39.11;39.78;40.24;41.24;45.05;40.14;39.03;39.57;38.44;40.77;40.76;41.52;40.37;40.69;39.07;41.0;41.09;42.35;40.51;40.72;42.5;43.91;44.11;47.05;45.32;48.52;51.43;52.87;53.58;44.33;45.91;48.4;48.74;47.1;46.19;45.55;43.32;44.5;42.53;42.84;41.4;50.21;51.85;53.63;54.43;49.36;50.12;51.83;49.89;52.1;52.34;50.83;53.2;51.0;52.76;56.44;58.79;57.83;60.52;64.8;69.12;69.22;71.35;54.83;54.17;56.32;57.34;50.99;52.07;53.02;52.09;54.0;57.39;58.03;64.79;59.25;63.49;67.06;70.61;62.88;63.91;64.56;63.1;62.74;63.45;62.72;60.56;63.37;61.27;58.91;67.61;74.24;78.14;80.92;81.29;58.89;58.41;62.55;63.61;57.39;59.24;59.56;49.03;45.1;44.36;43.08;44.0;42.36;43.04;44.35;35.49;35.8;38.62;41.94;34.2;34.66;35.24;39.22;38.43;38.45;40.75;37.79;37.2;40.54;35.78;42.3;38.09;38.83;47.31;47.94;49.41;48.12;49.7;51.19;50.73;52.96;55.39;52.11;53.86;58.0;61.29;64.34;63.14;52.19;52.27;53.85;56.54;52.38;49.12;49.33;47.78;47.34;47.76;46.58;35.38;33.83;34.1;33.32;32.9;32.01;32.51;34.19;35.55;36.96;37.24;36.41;36.57;36.81;38.5;33.61;34.59;32.99;32.84;36.3;37.46;36.81;33.09;34.62;35.91;40.02;35.19;35.38;37.46;37.96;38.92;36.34 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A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC6_C:PHE.29-.;7NC6_C:VAL.30-.;7NC6_C:VAL.31-.;7NC6_C:LYS.32-.;7NC6_C:THR.34-.;7NC6_C:ALA.35-.;7NC6_C:THR.36-.;7NC6_C:SER.37-.;7NC6_C:THR.38-.;7NC6_C:HIS.39-.;7NC6_C:ASN.40-.;7NC6_C:THR.41-.;7NC6_C:LYS.43-.;7NC6_C:PRO.44-.;7NC6_C:VAL.60-.;7NC6_C:GLU.61-.;7NC6_C:LYS.62-.;7NC6_C:VAL.63-.;7NC6_C:SER.64-.;7NC6_C:PHE.68-.;7NC6_C:ASN.72-.;7NC6_C:HIS.74-.;7NC6_C:LYS.75-.;7NC6_C:MET.76-.;7NC6_C:VAL.77-.;7NC6_C:PRO.78-.;7NC6_C:ALA.79-.;7NC6_C:TRP.94-.;7NC6_C:GLU.95-.;7NC6_C:SER.96-.;7NC6_C:THR.97-.;7NC6_C:SER.98-.;7NC6_C:THR.99-.;7NC6_C:HIS.131-.;7NC6_C:THR.132-.;7NC6_C:LEU.135-.;7NC6_C:GLY.136-.;7NC6_C:PRO.137-.;7NC6_C:THR.138-.;7NC6_C:ALA.139-.;7NC6_C:LYS.140-.;7NC6_C:TYR.141-.;7NC6_C:TRP.142-.;7NC6_C:LEU.143-.;7NC6_C:TYR.144-.;7NC6_C:PHE.145-.;7NC6_C:LYS.147-.;7NC6_C:LEU.148-.;7NC6_C:ILE.164-.;7NC6_C:PRO.198-.;7NC6_C:PHE.199-.;7NC6_C:THR.204-.;7NC6_C:LEU.207-.;7NC6_C:PHE.208-.;7NC6_D:THR.129-.;7NC6_D:LEU.130-.;7NC6_D:THR.132-.;7NC6_D:ALA.133-.;7NC6_D:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 38.0 38.0 0.0 False 70.21;74.92;64.93;58.46;55.9;53.12;69.36;77.62;48.34;50.15;50.06;51.63;53.5;54.47;50.48;56.84;59.33;47.44;63.76;88.5;81.87;71.33;69.12;69.08;67.46;67.5;66.14;66.32;77.2;77.8;80.26;76.15;78.7;83.2;80.23;81.09;76.66;83.87 70.20999908447266;74.91999816894531;64.93000030517578;58.46000289916992;55.900001525878906;53.119998931884766;69.36000061035156;77.6199951171875;48.34000015258789;50.14999771118164;50.060001373291016;51.62999725341797;53.5;54.470001220703125;50.480003356933594;56.84000015258789;59.32999801635742;47.44000244140625;63.76000213623047;88.5;81.87000274658203;71.33000183105469;69.1199951171875;69.08000183105469;67.45999908447266;67.5;66.13999938964844;66.31999969482422;77.19999694824219;77.80000305175781;80.25999450683594;76.1500015258789;78.69999694824219;83.19999694824219;80.22999572753906;81.08999633789062;76.65999603271484;83.87000274658203 48.779998779296875;49.73000144958496;46.46500015258789;41.51999855041504;41.40999984741211;39.48500061035156;40.920000076293945;43.35499954223633;36.689998626708984;37.23500061035156;37.220001220703125;37.84499931335449;37.39500045776367;39.0099983215332;48.72500038146973;40.03000259399414;40.970001220703125;39.2450008392334;41.62999725341797;43.80999755859375;52.994998931884766;47.400001525878906;48.95000076293945;49.36000061035156;49.70000076293945;49.89500045776367;49.2400016784668;48.564998626708984;50.14999771118164;47.64000129699707;53.5;50.849998474121094;55.900001525878906;58.14500045776367;56.380001068115234;58.119998931884766;57.38999938964844;55.900001525878906 False 38.0 38.0 0.0 1.0333726406097412 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_L 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__2__1.C__1.L 7nc6 2 holo 33 14 1.C C 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.L C 2 7nc6__2__1.L 1 L U8B SMALLMOLECULE oligopeptide 16 -6.721157894736841;1.111315789473684;114.62284210526315 OC[C@]1(S)NC(=O)[C@](NC1=O)(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cc1ccccc1 [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C@]1(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@](S[H])(C([H])([H])O[H])C(=O)N1[H] 571.1406695080008 -2.5992999999999924 9.0 12.0 2.0 38.0 False False False False 8 33 14 1.C_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_36_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_140_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:False__sidechain:False;1.C_140_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.C_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_40_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_199_type:hydrophobic_contacts;1.C_199_type:pi_stacks__stack_type:T;1.C_143_type:hydrophobic_contacts;1.C_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C C 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.S C 5 1.C_77_63;1.C_97_83;1.C_199_185;1.C_140_126;1.C_143_129;1.C_96_82;1.C_36_22;1.C_40_26 1.C_31_17;1.C_35_21;1.C_36_22;1.C_37_23;1.C_38_24;1.C_39_25;1.C_40_26;1.C_41_27;1.C_43_29;1.C_63_49;1.C_74_60;1.C_75_61;1.C_76_62;1.C_77_63;1.C_78_64;1.C_94_80;1.C_95_81;1.C_96_82;1.C_97_83;1.C_136_122;1.C_139_125;1.C_140_126;1.C_141_127;1.C_142_128;1.C_143_129;1.C_144_130;1.C_147_133;1.C_148_134;1.C_199_185;1.C_204_190;1.C_207_193;1.C_208_194;1.D_133_117 2.46 28.0 1.46 30.0 ['S6,C7,C8,N9', 'O25,C19,C8,N9', 'N20,C19,C8,N9'] ['93', '3406', '3314'] ['44.78', '108.57', '108.80'] ['43.29', '53.23', '53.01'] ['1.71', '0.17', '0.30'] ['2.15', '1.53', '1.63'] ['-38.63', '1.32', '178.88'] ['C4,C5', 'C4,C3', 'C5,C53', 'C53,N52', 'C27,N26', 'C29,C27'] ['24', '2575', '39', '256', '256', '38'] ['1.55', '1.51', '1.52', '1.34', '1.34', '1.52'] ['0.01', '0.02', '0.03', '0.01', '0.01', '0.03'] ['0.01', '0.00', '0.04', '0.02', '0.03', '0.04'] ['-2.21', '-5.33', '-3.57', '6.52', '7.31', '-3.64'] ['1.52', '1.42', '1.41', '1.42', '1.43', '1.41'] ['C12,C13,C14', 'C13,C12,C10', 'O54,C53,N52', 'O28,C27,N26'] ['29', '372', '256', '256'] ['113.84', '113.04', '123.32', '123.32'] ['2.33', '2.23', '1.67', '1.67'] ['2.89', '0.62', '2.49', '1.31'] ['-3.00', '-2.85', '-4.29', '-3.58'] ['106.85', '106.67', '116.14', '117.33'] ['C57'] ['2.41'] ['0.51'] ['4'] Fail U8B -938005 23 7NC6__M__U8B 0.907 0.141 65.87 1.0 20.0 1.0 D 301.0 M 2.0 . True 0.092;0.12;0.119;0.114;0.102;0.109;0.108;0.101;0.12;0.113;0.105;0.096;0.102;0.111;0.085;0.115;0.107;0.111;0.128;0.234;0.123;0.131;0.115;0.084;0.08;0.149;0.093;0.105;0.104;0.102;0.099;0.11;0.094;0.119;0.123;0.101;0.127;0.131;0.084;0.108;0.11;0.11;0.171;0.092;0.09 -0.508;-0.171;-0.009;-0.039;-0.262;-0.233;-0.317;-0.458;-0.574;-0.12;-0.292;-0.434;-0.37;-0.286;-0.638;-0.642;-0.196;-0.256;-0.383;0.988;-0.014;0.152;-0.11;-0.714;-0.739;-0.177;-0.541;-0.377;-0.249;-0.262;-0.348;-0.628;-0.48;-0.009;0.015;-0.342;0.049;0.213;-0.528;-0.179;-0.711;-0.373;0.857;-0.448;-0.626 0.987;0.975;0.973;0.942;0.883;0.968;0.951;0.972;0.95;0.929;0.98;0.97;0.965;0.957;0.97;0.961;0.976;0.942;0.947;0.951;0.945;0.928;0.961;0.976;0.978;0.96;0.95;0.966;0.966;0.974;0.965;0.956;0.957;0.977;0.984;0.957;0.963;0.98;0.967;0.963;0.945;0.965;0.965;0.968;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.38;34.36;33.49;33.16;34.64;37.4;34.34;32.3;35.5;35.36;39.05;37.57;40.67;41.77;43.94;32.1;33.56;34.16;32.87;34.72;35.52;34.66;36.34;36.32;36.05;32.92;36.81;39.27;38.8;40.77;43.85;38.54;37.95;37.16;37.66;35.92;38.74;40.44;40.88;41.02;42.22;42.35;43.56;39.85;39.58;39.7;44.09;40.26;40.44;40.99;39.47;41.1;42.33;39.88;39.54;39.89;37.4;46.05;49.01;49.51;46.25;53.91;58.35;61.61;65.28;69.58;56.52;58.22;60.92;69.18;61.82;59.55;63.97;50.12;45.94;42.38;41.93;43.95;44.85;44.55;43.17;43.64;44.8;42.22;40.02;42.52;41.21;42.84;42.11;42.39;42.4;47.85;51.09;48.8;50.21;47.7;41.33;41.44;39.65;36.72;42.5;43.32;43.69;42.54;38.27;39.84;38.71;36.22;41.15;43.89;43.11;38.64;39.4;36.02;36.71;39.33;42.02;43.43;44.59;44.67;35.22;36.51;36.98;36.17;36.21;34.78;34.95;40.73;44.64;46.8;51.13;43.11;46.68;42.86;50.71;53.4;53.71;59.6;53.97;57.0;62.06;67.41;63.46;54.48;58.5;57.59;52.1;62.01;63.46;67.34;70.5;75.66;54.55;54.31;54.19;47.36;56.13;54.3;57.91;54.84;55.58;55.72;57.93;56.52;57.35;44.06;43.73;44.75;44.64;43.4;42.25;43.17;41.63;42.69;40.42;41.84;42.26;41.63;42.5;39.37;41.33;40.77;38.7;38.88;43.97;43.36;41.95;41.7;41.77;41.92;41.46;42.26;42.36;42.87;42.0;43.0;41.96;37.62;45.84;49.25;53.7;58.08;63.81;42.27;43.73;41.19;41.24;46.27;50.7;56.15;53.89;38.56;39.15;36.62;38.62;40.53;40.82;42.69;35.9;37.98;40.06;40.59;38.82;38.22;37.94;39.13;39.2;38.68;37.25;39.36;37.3;36.79;36.41;35.92;37.76;39.8;41.06;40.55;42.0;41.83;40.91;42.24;41.06;41.83;37.34;37.1;34.79;32.91;39.56;41.63;46.04;50.0;51.56;34.76;34.89;35.23;37.05;33.69;34.63;34.79;35.03;32.69;33.71;36.46;37.61;36.23;33.97;34.86;35.95;35.37;33.85;32.79;36.39;37.17;37.53;35.78;37.39;40.25;36.83;36.26;35.16;34.87;36.1;35.49;36.88;37.71;38.64;39.11;39.9;33.61;34.59;32.99;32.84;36.3;37.46;36.81;38.02;37.83;38.3;41.81;39.74;40.01;41.29;44.25;39.79;39.68;39.54;50.54;50.2;51.36;52.87;50.89;52.33;54.57;57.17;59.16;56.36;60.02;63.18;67.46;63.71;66.39;66.6;69.1;71.22;75.53;75.08;73.02;77.25;77.6;79.67;77.62;36.67;35.8;36.83;37.59;34.76;45.34;47.19;44.92;42.99;48.76;49.66;50.05;50.68;50.45;51.44;50.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;6;6;12;8;8;10;8;7;8;11;9;8;10;8;8;10;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;5;8;10;9;9;6;12 7;8;7;5;5;11;7;7;9;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;5;11 7;8;7;5;5;11;7;7;9;7;6;7;10;8;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;4;7;9;8;8;5;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC6_C:THR.129-.;7NC6_C:LEU.130-.;7NC6_C:THR.132-.;7NC6_C:ALA.133-.;7NC6_C:ALA.134-.;7NC6_D:PHE.29-.;7NC6_D:VAL.30-.;7NC6_D:VAL.31-.;7NC6_D:LYS.32-.;7NC6_D:THR.36-.;7NC6_D:SER.37-.;7NC6_D:THR.38-.;7NC6_D:HIS.39-.;7NC6_D:ASN.40-.;7NC6_D:THR.41-.;7NC6_D:LYS.43-.;7NC6_D:PRO.44-.;7NC6_D:VAL.60-.;7NC6_D:GLU.61-.;7NC6_D:LYS.62-.;7NC6_D:VAL.63-.;7NC6_D:SER.64-.;7NC6_D:PHE.68-.;7NC6_D:ASN.72-.;7NC6_D:HIS.74-.;7NC6_D:LYS.75-.;7NC6_D:MET.76-.;7NC6_D:VAL.77-.;7NC6_D:PRO.78-.;7NC6_D:ALA.79-.;7NC6_D:TRP.94-.;7NC6_D:GLU.95-.;7NC6_D:SER.96-.;7NC6_D:THR.97-.;7NC6_D:SER.98-.;7NC6_D:THR.99-.;7NC6_D:HIS.131-.;7NC6_D:THR.132-.;7NC6_D:GLY.136-.;7NC6_D:PRO.137-.;7NC6_D:LYS.140-.;7NC6_D:LEU.143-.;7NC6_D:LEU.148-.;7NC6_D:ALA.195-.;7NC6_D:PHE.199-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 74.95;67.59;61.55;57.84;76.45;82.81;51.53;50.04;49.86;54.78;55.98;59.63;60.43;64.4;67.63;54.57;73.26;90.7;81.64;81.8 74.95000457763672;67.58999633789062;61.54999923706055;57.84000015258789;76.45000457763672;82.81000518798828;51.529998779296875;50.040000915527344;49.86000061035156;54.78000259399414;55.980003356933594;59.62999725341797;60.43000030517578;64.4000015258789;67.62999725341797;54.56999969482422;73.25999450683594;90.69999694824219;81.63999938964844;81.80000305175781 44.82499885559082;44.80999755859375;43.31999969482422;42.27000045776367;46.5099983215332;52.94499969482422;40.0099983215332;41.21500015258789;40.959999084472656;41.450002670288086;39.6200008392334;42.43000030517578;50.040000915527344;43.88999938964844;44.67999839782715;43.1099967956543;48.314998626708984;54.55999946594238;52.13999938964844;49.86000061035156 False 20.0 20.0 0.0 0.6930975914001465 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_M 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__2__1.D__1.M 7nc6 2 holo 20 6 1.D D 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.M D 2 7nc6__2__1.M 1 M U8B SMALLMOLECULE oligopeptide 11 -7.28575;-6.652650000000001;138.51870000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False False False 4 20 6 1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.D D 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.C;1.D C;D 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.T D 5 1.D_96_80;1.D_40_24;1.D_77_61;1.D_97_81 1.C_133_119;1.D_31_15;1.D_36_20;1.D_37_21;1.D_38_22;1.D_39_23;1.D_40_24;1.D_41_25;1.D_43_27;1.D_63_47;1.D_74_58;1.D_75_59;1.D_76_60;1.D_77_61;1.D_78_62;1.D_94_78;1.D_95_79;1.D_96_80;1.D_97_81;1.D_140_124 0.99 12.0 1.33 15.0 ['S6,C7,C8,C19', 'O25,C19,C8,N9', 'N20,C19,C8,N9'] ['116', '3406', '3314'] ['77.76', '102.14', '104.65'] ['40.64', '53.08', '52.99'] ['4.05', '0.17', '0.10'] ['4.31', '2.61', '2.29'] ['161.16', '-7.83', '174.71'] ['C12,C10'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.20'] ['1.55'] ['C8,C7,S6', 'C12,C13,C14', 'C13,C12,C10'] ['34', '29', '372'] ['114.19', '113.84', '113.04'] ['1.12', '2.33', '2.23'] ['0.53', '3.81', '0.08'] ['-2.29', '-3.39', '-2.13'] ['111.62', '105.92', '108.28'] Fail U8B -938007 25 7NC6__O__U8B 0.835 0.217 71.87 1.0 38.0 1.0 E 301.0 O 2.0 . True 0.115;0.111;0.099;0.155;0.088;0.092;0.129;0.098;0.085;0.095;0.104;0.149;0.105;0.111;0.096;0.103;0.16;0.13;0.112;0.106;0.127;0.114;0.121;0.104;0.106;0.136;0.094;0.107;0.117;0.123;0.132;0.098;0.109;0.122;0.11;0.121;0.098;0.079;0.1;0.14;0.121;0.115;0.101;0.164;0.104;0.113;0.134;0.116;0.109;0.124;0.109;0.09;0.094;0.117;0.121;0.087;0.124;0.091;0.086;0.106 -0.11;-0.256;-0.498;-0.095;-0.582;-0.448;0.176;-0.412;-0.638;-0.487;-0.397;0.545;-0.779;-0.126;-0.558;-0.723;-0.026;0.127;-0.173;-0.295;-0.032;-0.169;-0.56;-0.339;-0.357;0.312;-0.411;-0.165;-0.533;0.015;0.231;-0.412;-0.194;-0.035;-0.176;-0.151;-0.292;-0.687;-0.36;0.444;-0.56;-0.057;-0.302;0.716;-0.29;-0.151;-0.382;-0.252;-0.391;0.147;-0.161;-0.626;-0.471;-0.232;0.014;-0.601;-0.091;-0.527;-0.559;-0.188 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49.92;46.74;45.73;44.19;50.69;52.5;52.68;51.95;51.67;53.65;53.38;43.84;44.52;45.65;47.55;44.99;47.91;44.37;46.73;48.29;49.04;49.92;47.72;47.56;48.87;48.97;50.24;48.77;51.16;54.98;61.67;65.34;65.55;70.64;51.52;50.99;49.51;45.51;52.9;57.43;52.34;49.88;47.04;46.88;45.0;46.95;48.64;51.75;51.94;57.57;53.87;58.11;55.53;48.55;45.76;43.0;49.0;46.72;49.31;41.29;42.38;41.91;42.42;41.46;45.14;43.56;41.72;44.28;43.9;45.1;45.57;49.45;50.18;52.56;53.04;53.97;42.93;45.89;46.75;47.4;46.36;46.11;47.19;44.46;43.5;45.19;44.29;49.06;47.36;49.65;47.6;46.43;45.78;45.69;49.67;43.76;43.72;44.2;45.11;47.14;45.7;46.93;49.32;47.4;47.63;45.62;45.39;46.76;48.7;47.46;45.75;49.74;51.34;49.79;53.25;58.5;59.64;63.32;63.52;64.93;68.13;72.76;67.18;62.73;65.32;63.71;65.85;67.98;69.58;72.7;75.4;79.45;61.33;58.3;58.55;61.16;56.85;55.47;56.24;58.1;59.68;57.36;56.77;59.8;61.37;54.45;52.81;50.79;52.19;53.22;52.24;53.47;51.6;54.85;52.05;54.61;54.77;56.31;56.22;58.44;58.18;56.63;57.92;57.42;50.99;56.01;56.71;59.05;57.89;55.99;59.11;60.9;60.18;58.22;55.62;54.9;52.83;51.35;58.32;62.16;65.6;69.9;70.87;49.3;51.78;48.93;47.61;54.59;59.62;68.42;68.89;46.03;46.47;44.52;43.76;45.91;45.59;46.15;45.17;46.11;49.42;47.16;48.09;47.7;47.22;50.75;50.01;49.31;48.64;50.56;51.34;49.71;49.56;45.49;49.79;51.62;51.15;50.42;51.13;51.83;51.33;50.84;50.89;49.98;49.22;47.82;46.09;44.86;49.76;52.97;55.06;57.17;65.72;44.17;45.32;46.24;51.8;43.38;43.64;44.61;46.66;46.93;47.11;48.29;48.06;48.7;46.35;48.33;47.53;47.18;50.61;51.09;47.38;48.33;46.29;47.34;47.39;48.37;50.39;41.78;41.07;41.67;44.72;42.74;43.11;42.0;43.54;42.63;45.41;39.04;40.07;38.9;36.52;41.25;42.64;41.12;41.96;43.44;42.89;42.42;44.67;45.17;45.84;47.34;43.09;42.67;42.5;41.18;43.88;42.68;40.26;41.36;42.29;42.47;43.82;37.52;41.13;42.05;46.17;41.34;42.14;40.47;43.6;43.28;40.95;39.79;43.39;44.51;47.32;46.71;47.91;49.32;53.88;57.86;60.75;63.27;45.19;44.41;43.7;43.83;43.75;43.66;44.35;45.3;46.85;45.9;46.55;45.18;43.42;44.7;45.17;44.54;46.66;47.93;48.13;48.96;48.37;48.53;50.27;47.95;48.49;47.39;43.26;47.89;46.97;46.69;52.05;55.65;56.57;58.01;45.92;46.68;46.65;47.72;45.31;46.0;44.55;47.47;43.99;46.74;46.05;49.86;44.87;45.74;46.06;46.22;47.47;48.31;48.44;49.55;49.4;47.83;48.79;53.97;56.8;56.66;55.73;62.08;66.4;70.77;72.53;77.7;56.18;58.19;57.49;57.94;57.79;59.67;60.5;62.4;43.35;42.68;44.21;47.09;42.13;43.09;42.04;44.84;46.31;45.1;43.31;43.61;45.54;42.28;42.83;45.35;46.98;42.52;42.8;44.26;44.83;43.16;41.93;43.65;42.97;44.25;43.99;44.71;46.57;44.31;46.24;46.0;46.03;45.34;46.86;45.64;46.3;46.51;45.01;48.45;48.17;45.25;51.22;53.69;56.47;55.89;48.34;50.13;53.99;55.01;47.56;44.26;45.26;44.35;41.93;44.76;44.13;46.27;45.26;43.82;45.72;45.46;46.45;46.3;43.32;45.05;45.84;43.95;44.86;46.17;45.59;46.96;43.23;44.02;42.91;41.78;46.16;46.44;48.18;42.76;42.58;44.73;47.68;42.13;45.5;48.06;49.72;49.05;49.28 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A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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7NC6_E:PHE.29-.;7NC6_E:VAL.30-.;7NC6_E:VAL.31-.;7NC6_E:LYS.32-.;7NC6_E:THR.34-.;7NC6_E:ALA.35-.;7NC6_E:THR.36-.;7NC6_E:SER.37-.;7NC6_E:THR.38-.;7NC6_E:HIS.39-.;7NC6_E:ASN.40-.;7NC6_E:THR.41-.;7NC6_E:LYS.43-.;7NC6_E:PRO.44-.;7NC6_E:VAL.60-.;7NC6_E:GLU.61-.;7NC6_E:LYS.62-.;7NC6_E:VAL.63-.;7NC6_E:SER.64-.;7NC6_E:PHE.68-.;7NC6_E:ASN.72-.;7NC6_E:HIS.74-.;7NC6_E:LYS.75-.;7NC6_E:MET.76-.;7NC6_E:VAL.77-.;7NC6_E:PRO.78-.;7NC6_E:ALA.79-.;7NC6_E:TRP.94-.;7NC6_E:GLU.95-.;7NC6_E:SER.96-.;7NC6_E:THR.97-.;7NC6_E:SER.98-.;7NC6_E:THR.99-.;7NC6_E:HIS.131-.;7NC6_E:THR.132-.;7NC6_E:LEU.135-.;7NC6_E:GLY.136-.;7NC6_E:PRO.137-.;7NC6_E:THR.138-.;7NC6_E:ALA.139-.;7NC6_E:LYS.140-.;7NC6_E:TYR.141-.;7NC6_E:TRP.142-.;7NC6_E:LEU.143-.;7NC6_E:TYR.144-.;7NC6_E:PHE.145-.;7NC6_E:LYS.147-.;7NC6_E:LEU.148-.;7NC6_E:ILE.164-.;7NC6_E:ALA.195-.;7NC6_E:PRO.198-.;7NC6_E:PHE.199-.;7NC6_E:THR.204-.;7NC6_E:LEU.207-.;7NC6_E:PHE.208-.;7NC6_F:THR.129-.;7NC6_F:LEU.130-.;7NC6_F:THR.132-.;7NC6_F:ALA.133-.;7NC6_F:ALA.134-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 38.0 38.0 0.0 False 75.66;77.58;70.73;64.84;62.85;61.75;73.52;77.58;55.06;60.72;60.43;62.46;61.39;62.11;61.56;62.67;64.19;53.93;70.89;80.96;85.12;76.05;73.42;72.7;69.59;71.57;70.53;70.21;80.37;76.43;81.8;79.68;79.08;82.06;86.06;86.42;81.52;87.65 75.65999603271484;77.58000183105469;70.72999572753906;64.84000396728516;62.849998474121094;61.75;73.5199966430664;77.58000183105469;55.060001373291016;60.720001220703125;60.43000030517578;62.46000289916992;61.38999938964844;62.1099967956543;61.560001373291016;62.66999816894531;64.18999481201172;53.93000030517578;70.88999938964844;80.95999908447266;85.1199951171875;76.05000305175781;73.41999816894531;72.69999694824219;69.58999633789062;71.56999969482422;70.52999877929688;70.20999908447266;80.37000274658203;76.43000030517578;81.80000305175781;79.68000030517578;79.08000183105469;82.05999755859375;86.05999755859375;86.41999816894531;81.5199966430664;87.6500015258789 49.89999961853027;53.875;51.94000244140625;53.880001068115234;54.260000228881836;52.37500190734863;52.439998626708984;56.545000076293945;49.07500076293945;49.07500076293945;46.93000030517578;49.59000015258789;47.45000076293945;51.67500114440918;57.86000061035156;51.78000259399414;53.93000030517578;54.599998474121094;54.260000228881836;55.470001220703125;61.15999984741211;51.75;49.385000228881836;47.90999984741211;47.08500099182129;47.35499954223633;47.35499954223633;47.88999938964844;54.59000015258789;51.65999984741211;57.93499946594238;53.875;57.56999969482422;59.66999816894531;58.86499786376953;58.0099983215332;58.05999755859375;61.560001373291016 False 38.0 38.0 0.0 1.0368211269378662 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_O 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__3__1.E__1.O 7nc6 3 holo 33 13 1.E E 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.O E 2 7nc6__3__1.O 1 O U8B SMALLMOLECULE oligopeptide 16 -5.276342105263159;-3.254394736842105;172.56765789473684 OC[C@]1(S)NC(=O)[C@](NC1=O)(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cc1ccccc1 [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C@]1(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@](S[H])(C([H])([H])O[H])C(=O)N1[H] 571.1406695080008 -2.5992999999999924 9.0 12.0 2.0 38.0 False False False False 9 33 13 1.E_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_140_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:False__sidechain:False;1.E_140_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.E_140_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.E_140_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.E_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_143_type:hydrophobic_contacts;1.E_199_type:pi_stacks__stack_type:T;1.E_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.E_74_type:water_bridges__donortype:N3__acceptortype:Nar__protisdon:False 1.E E 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.U E 5 1.E_77_62;1.E_97_82;1.E_199_184;1.E_74_59;1.E_140_125;1.E_143_128;1.E_96_81;1.E_36_21;1.E_40_25 1.E_31_16;1.E_35_20;1.E_36_21;1.E_37_22;1.E_38_23;1.E_39_24;1.E_40_25;1.E_41_26;1.E_43_28;1.E_61_46;1.E_63_48;1.E_74_59;1.E_75_60;1.E_76_61;1.E_77_62;1.E_78_63;1.E_94_79;1.E_95_80;1.E_96_81;1.E_97_82;1.E_139_124;1.E_140_125;1.E_141_126;1.E_142_127;1.E_143_128;1.E_144_129;1.E_147_132;1.E_148_133;1.E_199_184;1.E_204_189;1.E_207_192;1.E_208_193;1.F_133_117 2.35 28.0 1.4 30.0 ['S6,C7,C8,N9', 'S6,C7,C8,C19', 'O25,C19,C8,N9', 'N20,C19,C8,N9', 'C12,C13,C14,C16', 'C22,C21,N20,C19'] ['93', '104', '3406', '3314', '40', '348'] ['51.93', '49.57', '98.85', '100.02', '72.68', '38.65'] ['43.62', '34.07', '52.92', '52.73', '53.57', '14.96'] ['2.50', '8.68', '0.01', '0.03', '6.78', '3.18'] ['2.15', '2.88', '3.44', '3.86', '2.50', '3.74'] ['-31.08', '-153.07', '11.21', '-169.95', '41.82', '136.09'] ['C4,C5', 'C4,C3', 'C5,C53', 'C12,C10', 'C53,N52', 'C27,N26', 'C29,C27'] ['24', '2575', '39', '2693', '256', '256', '38'] ['1.55', '1.51', '1.52', '1.51', '1.34', '1.34', '1.52'] ['0.01', '0.02', '0.03', '0.02', '0.01', '0.01', '0.03'] ['0.01', '0.00', '0.03', '0.00', '0.02', '0.02', '0.04'] ['-2.22', '-5.08', '-3.47', '2.56', '6.14', '6.51', '-3.66'] ['1.52', '1.42', '1.42', '1.56', '1.41', '1.42', '1.41'] ['C12,C13,C14', 'C13,C12,C10', 'O54,C53,N52', 'O28,C27,N26'] ['29', '372', '256', '256'] ['113.84', '113.04', '123.32', '123.32'] ['2.33', '2.23', '1.67', '1.67'] ['1.18', '0.15', '2.63', '1.62'] ['-2.26', '-2.51', '-4.38', '-3.77'] ['108.56', '107.43', '116.01', '117.01'] ['C57'] ['2.39'] ['0.53'] ['3'] Fail U8B -938008 26 7NC6__P__U8B 0.86 0.217 77.25 1.0 38.0 1.0 F 301.0 P 2.0 . True 0.092;0.113;0.11;0.12;0.12;0.109;0.105;0.145;0.1;0.113;0.129;0.144;0.104;0.1;0.13;0.124;0.113;0.125;0.138;0.11;0.149;0.134;0.146;0.104;0.159;0.107;0.082;0.1;0.157;0.118;0.12;0.148;0.102;0.098;0.103;0.089;0.145;0.085;0.106;0.118;0.091;0.101;0.075;0.086;0.116;0.118;0.111;0.092;0.148;0.166;0.089;0.118;0.204;0.138;0.113;0.122;0.104;0.127;0.117;0.112;0.121 -0.508;-0.312;-0.176;0.072;0.072;-0.233;-0.377;0.429;-0.848;-0.12;0.24;0.453;-0.309;-0.36;0.099;-0.079;-0.12;0.026;-0.327;-0.144;0.51;-0.302;-0.218;-0.397;0.631;-0.275;-0.746;-0.404;-0.067;-0.083;-0.075;0.522;-0.262;-0.371;-0.723;-0.566;0.471;-0.634;-0.25;-0.102;-0.527;-0.554;-0.68;-0.564;-0.065;0.035;-0.697;-0.543;0.773;0.756;-0.607;-0.048;0.577;0.192;-0.309;0.11;-0.249;0.138;-0.046;-0.333;0.014 0.977;0.963;0.969;0.954;0.967;0.965;0.966;0.931;0.897;0.953;0.877;0.948;0.982;0.972;0.966;0.96;0.965;0.973;0.982;0.983;0.906;0.886;0.943;0.936;0.968;0.974;0.945;0.963;0.923;0.949;0.977;0.987;0.961;0.962;0.969;0.952;0.954;0.968;0.957;0.973;0.957;0.956;0.968;0.976;0.968;0.919;0.944;0.972;0.939;0.959;0.935;0.942;0.937;0.971;0.969;0.965;0.982;0.97;0.959;0.967;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.03;43.8;40.82;39.46;44.3;46.34;46.71;41.1;45.6;44.79;44.72;47.66;49.47;49.95;52.85;39.04;40.07;38.9;36.52;41.25;42.64;41.12;40.86;42.03;38.66;37.63;44.89;39.3;41.56;41.4;42.14;42.81;55.97;54.66;54.06;55.88;54.13;52.93;51.57;54.7;54.69;56.92;57.18;54.5;53.44;52.66;59.43;53.0;52.02;54.61;56.35;58.25;58.9;55.52;54.31;53.03;54.4;59.83;59.03;58.65;57.8;58.71;60.33;63.02;62.36;63.53;58.08;56.96;56.79;54.48;58.1;57.86;61.13;52.66;56.5;58.5;61.54;55.5;60.93;62.66;60.57;65.32;66.21;67.85;70.74;59.26;56.7;55.07;58.37;55.66;58.09;53.78;54.95;56.39;57.23;52.95;59.31;51.43;57.42;56.47;51.35;48.54;60.25;64.57;65.67;66.84;66.88;68.95;52.26;51.98;51.54;47.2;51.53;50.06;47.51;49.17;53.0;54.5;52.16;54.56;53.81;57.93;53.81;53.09;55.73;57.45;56.34;59.08;58.74;60.38;55.82;53.62;51.17;54.25;53.41;54.96;54.82;54.42;54.22;48.71;51.59;55.82;55.51;51.41;47.56;48.73;61.76;59.55;60.55;65.84;58.16;59.61;58.58;64.37;68.53;69.12;73.32;68.4;72.62;74.03;77.78;77.94;66.52;66.53;62.82;62.09;71.89;75.94;77.14;76.95;77.09;62.13;65.29;64.6;67.71;65.66;69.65;63.22;65.86;70.05;67.04;72.51;72.78;77.97;59.3;60.83;59.67;57.87;60.86;59.94;60.49;57.31;61.05;59.12;57.05;65.98;62.0;64.83;61.06;59.77;56.31;55.93;55.18;53.17;54.13;56.65;58.55;53.64;51.89;50.35;52.34;52.56;49.63;56.34;58.78;56.44;63.78;62.56;61.99;62.96;66.84;70.63;48.77;50.94;51.24;55.47;49.54;54.2;57.62;57.15;48.21;50.35;48.77;47.62;50.35;53.01;50.74;51.81;54.64;55.55;53.27;57.46;56.36;55.45;56.89;56.87;58.22;56.63;59.55;51.88;52.37;48.98;51.17;52.73;56.46;59.59;59.03;60.37;60.55;59.19;61.66;59.86;61.94;50.09;51.46;51.9;54.59;53.04;53.68;54.38;57.59;56.19;51.85;53.77;56.08;56.02;53.03;53.48;55.37;52.03;53.76;55.91;48.03;48.17;46.97;51.38;49.67;51.02;52.33;48.86;46.83;51.75;51.64;53.34;57.36;50.88;49.24;52.24;45.72;44.47;43.74;43.05;46.61;45.65;47.42;45.85;48.89;48.89;43.23;44.02;42.91;41.78;46.16;46.44;48.18;48.6;48.83;47.0;47.56;50.63;51.38;51.55;53.06;45.57;46.43;48.66;45.51;48.97;48.6;48.47;50.35;46.83;48.23;49.34;47.21;48.7;47.91;48.65;49.32;48.14;50.82;48.43;47.52;49.98;54.82;47.25;49.42;49.86;50.09;50.52;48.64;50.48;53.41;55.89;60.22;48.02;50.59;52.88;55.98;48.74;47.69;47.0;48.14;46.02;47.42;47.55;48.36;51.58;54.79;54.47;59.4;55.87;60.12;62.16;61.69;63.3;62.54;64.29;64.97;66.63;65.71;56.7;58.78;57.97;59.96;61.46;63.39;63.21;65.89;56.3;57.86;58.29;60.16;55.62;51.89;53.12;52.71;52.2;53.04;52.82;54.35;55.6;58.45;61.0;64.33;55.18;54.74;53.07;54.78;54.3;55.68;56.56;64.85;67.06;66.01;63.71;72.8;74.88;80.42;81.47;86.4;58.37;58.56;56.1;56.33;57.27;59.63;60.61;59.8;55.3;55.35;55.76;59.56;54.44;53.79;55.15;56.88;53.94;52.04;52.75;52.06;51.34;51.65;55.32;57.19;57.92;53.15;52.89;51.95;56.12;56.09;58.31;58.2;55.06;54.29;54.08;53.9;55.44;55.4;54.99;64.45;65.64;63.09;62.28;64.86;69.14;67.2;66.83;70.04;69.9;67.92;69.72;70.14;71.98;69.78;65.03;65.94;72.17;81.25;62.79;55.53;54.57;56.92;55.38;53.99;51.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;6;6;12;8;8;10;8;6;8;7;8;11;9;8;8;10;8;8;10;10;8;7;12;9;11;10;9;8;8;6;15;10;7;8;7;8;11;8;9;5;8;8;6;10;13;15;9;13;12;10;9;9;6;8;12;8;9;12 7;8;7;5;5;11;7;7;9;7;5;7;6;7;10;8;7;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;8;4;7;7;5;9;12;14;8;12;11;9;8;8;5;7;11;7;8;11 7;8;7;5;5;11;7;7;9;7;5;7;6;7;10;8;7;7;9;7;7;9;9;7;6;11;8;10;9;8;7;7;5;14;9;6;7;6;7;10;7;8;4;7;7;5;9;12;14;8;12;11;9;8;8;5;7;11;7;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7NC6_E:THR.129-.;7NC6_E:LEU.130-.;7NC6_E:THR.132-.;7NC6_E:ALA.133-.;7NC6_E:ALA.134-.;7NC6_F:PHE.29-.;7NC6_F:VAL.30-.;7NC6_F:VAL.31-.;7NC6_F:LYS.32-.;7NC6_F:THR.34-.;7NC6_F:ALA.35-.;7NC6_F:THR.36-.;7NC6_F:SER.37-.;7NC6_F:THR.38-.;7NC6_F:HIS.39-.;7NC6_F:ASN.40-.;7NC6_F:THR.41-.;7NC6_F:VAL.42-.;7NC6_F:LYS.43-.;7NC6_F:PRO.44-.;7NC6_F:VAL.60-.;7NC6_F:GLU.61-.;7NC6_F:LYS.62-.;7NC6_F:VAL.63-.;7NC6_F:SER.64-.;7NC6_F:PHE.68-.;7NC6_F:ASN.72-.;7NC6_F:HIS.74-.;7NC6_F:LYS.75-.;7NC6_F:MET.76-.;7NC6_F:VAL.77-.;7NC6_F:PRO.78-.;7NC6_F:ALA.79-.;7NC6_F:TRP.94-.;7NC6_F:GLU.95-.;7NC6_F:SER.96-.;7NC6_F:THR.97-.;7NC6_F:SER.98-.;7NC6_F:THR.99-.;7NC6_F:HIS.131-.;7NC6_F:THR.132-.;7NC6_F:LEU.135-.;7NC6_F:GLY.136-.;7NC6_F:PRO.137-.;7NC6_F:THR.138-.;7NC6_F:ALA.139-.;7NC6_F:LYS.140-.;7NC6_F:TYR.141-.;7NC6_F:TRP.142-.;7NC6_F:LEU.143-.;7NC6_F:TYR.144-.;7NC6_F:PHE.145-.;7NC6_F:LYS.147-.;7NC6_F:LEU.148-.;7NC6_F:ILE.164-.;7NC6_F:ALA.195-.;7NC6_F:PRO.198-.;7NC6_F:PHE.199-.;7NC6_F:THR.204-.;7NC6_F:LEU.207-.;7NC6_F:PHE.208-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 38.0 38.0 0.0 False 83.46;86.49;80.13;75.67;69.59;65.26;81.21;84.64;59.26;59.96;57.91;61.29;57.86;68.27;66.29;73.0;74.39;63.36;78.43;80.09;90.97;82.09;80.42;78.17;73.32;76.28;77.99;78.65;90.21;94.08;90.44;82.64;81.97;69.39;88.18;89.3;89.11;95.77 83.45999908447266;86.48999786376953;80.12999725341797;75.66999816894531;69.58999633789062;65.25999450683594;81.20999908447266;84.63999938964844;59.26000213623047;59.96000289916992;57.90999984741211;61.290000915527344;57.86000061035156;68.2699966430664;66.28999328613281;73.0;74.38999938964844;63.36000061035156;78.43000030517578;80.08999633789062;90.97000122070312;82.08999633789062;80.41999816894531;78.16999816894531;73.31999969482422;76.27999877929688;77.98999786376953;78.6500015258789;90.20999908447266;94.08000183105469;90.44000244140625;82.63999938964844;81.97000122070312;69.38999938964844;88.18000030517578;89.30000305175781;89.11000061035156;95.7699966430664 59.635000228881836;60.76999855041504;57.76499938964844;57.52000045776367;55.88999938964844;54.20000076293945;61.36999702453613;62.12999725341797;53.44500160217285;53.029998779296875;52.060001373291016;52.560001373291016;51.029998779296875;54.5;56.91499900817871;56.69000053405762;58.25;57.14999771118164;60.220001220703125;62.10999870300293;61.62999725341797;57.920000076293945;59.020002365112305;57.86000061035156;57.94500160217285;61.19500160217285;61.540000915527344;59.779998779296875;59.26000213623047;57.739999771118164;60.220001220703125;61.50000190734863;63.28499984741211;65.15999984741211;62.65999984741211;62.93499946594238;60.15999984741211;63.290000915527344 False 38.0 38.0 0.0 1.0532586574554443 6.9035727977752686 2.1 0.24 0.18 1.2 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 0.42 12047.0 0.8358828355151791 52.52626111097346 50.09000015258789 2.1 2.1 2.5 7NC6 True 0.06 False False 7NC6_U8B_P 7nc6 2021-01-28 dimeric X-RAY DIFFRACTION BIOSYNTHETIC PROTEIN 5.5 2.1 7nc6__3__1.F__1.P 7nc6 3 holo 34 11 1.F F 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.P F 2 7nc6__3__1.P 1 P U8B SMALLMOLECULE oligopeptide 16 -10.942105263157897;-5.042263157894737;196.8377894736842 OC[C@]1(S)NC(=O)[C@](NC1=O)(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cc1ccccc1 [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C@]1(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@](S[H])(C([H])([H])O[H])C(=O)N1[H] 571.1406695080008 -2.5992999999999924 9.0 12.0 2.0 38.0 False False False False 9 34 11 1.F_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_140_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:False__sidechain:False;1.F_140_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:False;1.F_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_39_type:hydrophobic_contacts;1.F_143_type:hydrophobic_contacts;1.F_199_type:pi_stacks__stack_type:T;1.F_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.F F 1 253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.E;1.F E;F 1;1 253;253 Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813;Pfam__PF13409,Pfam__PF00043,UniProt__B0Y813 1.V;1.U F;E 5;5 1.F_36_20;1.F_140_124;1.F_39_23;1.F_96_80;1.F_40_24;1.F_199_183;1.F_143_127;1.F_77_61;1.F_97_81 1.E_133_118;1.F_31_15;1.F_35_19;1.F_36_20;1.F_37_21;1.F_38_22;1.F_39_23;1.F_40_24;1.F_41_25;1.F_43_27;1.F_61_45;1.F_63_47;1.F_74_58;1.F_75_59;1.F_76_60;1.F_77_61;1.F_78_62;1.F_94_78;1.F_95_79;1.F_96_80;1.F_97_81;1.F_136_120;1.F_139_123;1.F_140_124;1.F_141_125;1.F_142_126;1.F_143_127;1.F_144_128;1.F_147_131;1.F_148_132;1.F_199_183;1.F_204_188;1.F_207_191;1.F_208_192 2.21 28.0 1.86 30.0 ['O25,C19,C8,N9', 'N20,C19,C8,N9', 'C22,C21,N20,C19', 'C27,C29,C50,O51'] ['3406', '3314', '348', '27'] ['98.21', '97.18', '39.82', '94.20'] ['52.89', '52.58', '15.83', '37.20'] ['0.07', '0.01', '4.78', '0.99'] ['3.55', '4.41', '3.16', '3.70'] ['-11.87', '167.03', '-138.59', '-174.74'] ['C4,C5', 'C4,C3', 'C5,C53', 'C53,N52', 'C27,N26', 'C29,C27'] ['24', '2575', '39', '256', '256', '38'] ['1.55', '1.51', '1.52', '1.34', '1.34', '1.52'] ['0.01', '0.02', '0.03', '0.01', '0.01', '0.03'] ['0.01', '0.00', '0.04', '0.01', '0.03', '0.04'] ['-2.12', '-5.10', '-3.78', '5.25', '6.56', '-3.75'] ['1.52', '1.42', '1.41', '1.40', '1.42', '1.41'] ['C5,C4,C3', 'C4,C5,C53', 'C7,C8,N9', 'C12,C13,C14', 'C13,C12,C10', 'C4,C3,C55', 'C4,C3,C2', 'O54,C53,N52', 'O28,C27,N26'] ['23', '26', '251', '29', '372', '4627', '4627', '256', '256'] ['114.97', '108.94', '111.00', '113.84', '113.04', '121.07', '121.07', '123.32', '123.32'] ['1.31', '1.17', '2.70', '2.33', '2.23', '1.34', '1.34', '1.67', '1.67'] ['1.89', '2.14', '0.29', '4.16', '0.39', '0.01', '0.01', '3.28', '1.43'] ['3.67', '3.22', '2.05', '-3.54', '-2.75', '2.22', '-2.14', '-4.77', '-3.66'] ['119.80', '112.70', '116.53', '105.58', '106.90', '124.04', '118.21', '115.35', '117.20'] Fail U8B -947404 249 5ZWP__C__GSH 0.979 0.055 9.43 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.059;0.052;0.049;0.057;0.056;0.048;0.063;0.058;0.077;0.054;0.05;0.063;0.051;0.053;0.053;0.046;0.055;0.053;0.051;0.063;0.046;0.04;0.048;0.054;0.054;0.04;0.043;0.052;0.05;0.102;0.07;0.071;0.044;0.054;0.054;0.058;0.096;0.054;0.059;0.168 -0.665;-1.111;-0.783;-0.62;-0.667;-0.817;-0.691;-0.931;-0.358;-0.692;-1.172;-0.581;-0.793;-0.911;-0.712;-0.898;-1.057;-0.733;-0.779;-0.523;-1.113;-0.964;-1.019;-0.694;-1.089;-1.012;-0.814;-0.88;-0.942;0.657;-0.359;-0.295;-1.126;-0.867;-0.581;-0.612;-0.405;-0.867;nan;nan 0.976;0.982;0.986;0.98;0.985;0.992;0.975;0.968;0.964;0.977;0.984;0.972;0.986;0.984;0.981;0.986;0.985;0.981;0.983;0.983;0.987;0.992;0.986;0.984;0.98;0.991;0.991;0.98;0.976;0.931;0.965;0.95;0.989;0.982;0.984;0.987;0.959;0.984;0.986;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.4;8.46;8.95;8.14;8.62;9.39;9.9;9.56;10.76;10.38;10.93;12.41;9.24;11.05;11.02;10.13;12.41;13.27;13.95;13.5;8.53;8.31;7.94;7.42;9.11;9.5;7.26;7.13;7.14;6.86;7.13;7.01;6.8;6.85;7.42;6.8;7.38;7.32;6.92;6.77;6.56;6.79;7.04;7.87;6.19;6.33;6.58;6.94;6.43;6.66;6.33;10.62;10.46;11.26;11.61;10.42;10.45;10.68;10.44;11.38;11.47;11.94;12.1;11.77;13.22;13.32;13.64;8.47;8.47;8.21;8.22;8.33;8.86;8.94;8.87;9.54;9.4;8.55;9.02;9.35;9.99;9.85;10.52;11.28;10.92;9.03;8.85;8.7;8.78;9.04;8.74;9.13;8.33;9.27;9.03;8.49;8.58;8.49;8.75;8.11;8.25;7.76;7.52;7.11;7.98;7.81;7.53;7.91;7.45;8.16;8.02;7.96;8.26;7.97;8.13;8.01;8.36;8.31;8.3;8.21;9.03;8.73;9.11;7.47;7.72;7.68;8.01;8.15;10.73;8.78;7.7;8.22;7.3;7.32;9.27;10.33;9.69;11.19;6.77;6.78;6.71;6.29;6.57;6.41;6.49;6.88;6.91;7.16;7.5;7.02;6.73;7.6;6.11;5.96;5.64;5.6;6.13;6.08;6.29;6.37;6.36;6.45;6.69;6.98;7.6;7.74;5.72;5.85;5.62;5.9;6.08;6.33;6.96;6.52;8.45;5.44;5.27;5.63;6.25;5.54;5.94;5.62;5.72;5.81;6.3;5.71;5.78;6.01;5.95;5.98;6.37;6.44;5.46;5.55;5.86;6.33;5.82;5.58;6.01;6.3;6.41;5.93;6.22;6.37;6.62;5.11;5.61;5.9;5.97;5.85;6.02;6.42;6.06;6.39;6.57;6.5;7.56;6.45;6.54;6.41;6.38;6.63;7.42;7.58;7.78;8.06;8.77;8.49;9.73;9.29;10.45;11.02;11.64;10.65;11.09;11.5;11.08;11.84;11.7;11.63;12.34;14.79;17.03;17.68;22.05;17.98;18.44;20.35;19.7;20.4;20.9;20.84;11.3;10.87;10.83;11.29;11.17;11.86;12.86;11.99;14.0;13.22;13.34;12.86;13.75;13.73;14.47;14.96;16.56;18.87;18.1;20.67;21.2;21.84;25.0;4.96;5.25;5.32;6.1;5.38;5.71;6.13;6.43;6.82;6.76;6.87;7.55;5.25;5.28;5.28;5.23;5.81;6.14;6.27;6.63;6.78;7.01;6.73;5.63;5.65;5.84;6.75;5.36;5.61;5.63;6.4;5.74;7.16;5.9;8.35;8.89;7.4;6.74;10.71;13.72;16.78;20.61;22.76;7.25;7.67;7.23;7.2;7.95;8.3;9.14;8.6;9.6;8.94;9.18;20.21;20.23;19.76;27.95;26.72;28.97 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5ZWP_A:TYR.4-.;5ZWP_A:LEU.6-.;5ZWP_A:SER.9-.;5ZWP_A:ALA.10-.;5ZWP_A:PRO.11-.;5ZWP_A:CYS.12-.;5ZWP_A:VAL.15-.;5ZWP_A:LEU.31-.;5ZWP_A:LEU.33-.;5ZWP_A:HIS.38-.;5ZWP_A:LEU.39-.;5ZWP_A:PHE.43-.;5ZWP_A:ASN.47-.;5ZWP_A:GLN.49-.;5ZWP_A:HIS.50-.;5ZWP_A:THR.51-.;5ZWP_A:ILE.52-.;5ZWP_A:PRO.53-.;5ZWP_A:THR.54-.;5ZWP_A:TRP.63-.;5ZWP_A:GLU.64-.;5ZWP_A:SER.65-.;5ZWP_A:ARG.66-.;5ZWP_A:ALA.67-.;5ZWP_A:ILE.68-.;5ZWP_A:ASP.100-.;5ZWP_A:GLY.102-.;5ZWP_A:TYR.105-.;5ZWP_A:TYR.113-.;5ZWP_A:PHE.117-.;5ZWP_A:PHE.203-.;5ZWP_A:TYR.206-.;5ZWP_B:TYR.98-.;5ZWP_B:PHE.99-.;5ZWP_B:GLY.102-.;5ZWP_B:THR.103-.;5ZWP_B:LYS.129-.;5ZWP_B:PHE.136-.;5ZWP_D:FMT..-.;5ZWP_E:FMT..-. 0.0 0.0 4.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 7.03;7.14;7.08;7.36;6.68;7.54;8.4;9.86;11.06;9.54;10.12;9.79;9.2;10.6;13.96;10.0;10.33;10.61;10.82;11.45 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5zwp 2018-05-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.4 5zwp__1__1.A__1.C_1.D 5zwp 1 artifact 25 15 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.C;1.D A;A 2;3 5zwp__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 3.3038499999999997;32.394000000000005;36.58585 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_38_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.P;1.D A;A 4;3 1.A_50_49;1.A_66_65;1.A_64_63;1.A_38_37;1.A_52_51;1.A_65_64 1.A_6_5;1.A_9_8;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_101_100;1.A_113_112;1.B_98_97 15.0 1.4 18.0 1.32 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['105.43'] ['17.89'] ['0.05'] ['2.56'] ['-172.71'] ['CG1,CD1', 'CB2,CA2', 'O31,C3'] ['2693', '34', '9832'] ['1.51', '1.53', '1.22'] ['0.02', '0.01', '0.03'] ['0.00', '0.00', '0.00'] ['2.43', '2.29', '2.03'] ['1.56', '1.55', '1.28'] ['CB2,CA2,N2', 'O32,C3,O31'] ['34', '9832'] ['111.28', '123.30'] ['1.43', '2.49'] ['2.45', '0.03'] ['-3.40', '2.15'] ['106.44', '128.66'] Pass GSH -947411 256 5ZWP__J__GSH 0.982 0.056 9.68 1.0 20.0 1.0 B 301.0 J 2.0 . 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5ZWP_A:TYR.98-.;5ZWP_A:PHE.99-.;5ZWP_A:GLY.102-.;5ZWP_A:THR.103-.;5ZWP_A:LYS.129-.;5ZWP_A:PHE.136-.;5ZWP_B:TYR.4-.;5ZWP_B:LEU.6-.;5ZWP_B:SER.9-.;5ZWP_B:ALA.10-.;5ZWP_B:PRO.11-.;5ZWP_B:CYS.12-.;5ZWP_B:SER.14-.;5ZWP_B:VAL.15-.;5ZWP_B:LEU.31-.;5ZWP_B:LEU.33-.;5ZWP_B:HIS.38-.;5ZWP_B:LEU.39-.;5ZWP_B:PHE.43-.;5ZWP_B:LEU.44-.;5ZWP_B:ASN.47-.;5ZWP_B:PRO.48-.;5ZWP_B:GLN.49-.;5ZWP_B:HIS.50-.;5ZWP_B:THR.51-.;5ZWP_B:ILE.52-.;5ZWP_B:PRO.53-.;5ZWP_B:THR.54-.;5ZWP_B:TRP.63-.;5ZWP_B:GLU.64-.;5ZWP_B:SER.65-.;5ZWP_B:ARG.66-.;5ZWP_B:ALA.67-.;5ZWP_B:ILE.68-.;5ZWP_B:MET.69-.;5ZWP_B:ASP.100-.;5ZWP_B:GLY.102-.;5ZWP_B:TYR.105-.;5ZWP_B:TYR.113-.;5ZWP_B:PHE.117-.;5ZWP_B:PHE.203-.;5ZWP_B:TYR.206-.;5ZWP_E:FMT..-.;5ZWP_K:FMT..-. 0.0 0.0 1.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 7.3;7.41;6.89;6.6;7.59;8.0;9.01;9.75;11.49;9.54;9.83;9.24;9.59;10.75;15.09;9.4;10.29;11.21;11.92;12.78 7.300000190734863;7.410000324249268;6.890000343322754;6.599999904632568;7.590000152587891;8.0;9.010000228881836;9.75;11.489999771118164;9.539999961853027;9.829999923706055;9.239999771118164;9.59000015258789;10.75;15.09000015258789;9.399999618530273;10.289999961853027;11.210000038146973;11.920000076293945;12.779999732971191 6.615000009536743;6.7850000858306885;6.5899999141693115;6.559999942779541;6.519999980926514;7.390000343322754;7.490000247955322;8.150000095367432;8.989999771118164;8.375;9.399999618530273;9.399999618530273;9.125;9.210000038146973;10.289999961853027;9.75;10.664999961853027;10.059999942779541;9.565000057220459;10.664999961853027 False 20.0 20.0 0.0 0.2213611602783203 1.4881408214569092 1.4 0.1761 0.1568 3.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.48 0.0 3921.0 1.153788320017458 11.522214302084546 9.710000038146973 1.4 1.4 5.9 5ZWP True 0.0193 False True 5ZWP_GSH_J 5zwp 2018-05-16 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.4 5zwp__1__1.B__1.J 5zwp 1 artifact 18 12 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.J B 2 5zwp__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 8.578999999999999;53.108450000000005;43.8179 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 12 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P28338 1.Q B 4 1.B_64_63;1.B_66_65;1.B_65_64;1.B_52_51;1.B_50_49;1.B_38_37 1.A_98_97;1.B_6_5;1.B_9_8;1.B_11_10;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_101_100;1.B_113_112 15.0 1.13 18.0 1.42 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['110.76'] ['18.57'] ['5.39'] ['2.56'] ['-178.15'] ['O12,C1', 'CD1,N2'] ['7199', '1901'] ['1.30', '1.34'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.29', '-2.05'] ['1.23', '1.29'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'O32,C3,O31'] ['471', '34', '9832'] ['115.83', '111.28', '123.30'] ['1.73', '1.43', '2.49'] ['0.28', '3.70', '0.00'] ['2.12', '-4.27', '2.13'] ['119.51', '105.19', '128.60'] Pass GSH -952871 12 7DWE__B__GSH 0.793 0.277 45.52 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.094;0.083;0.082;0.078;0.086;0.097;0.12;0.125;0.149;0.169;0.172;0.079;0.161;0.162;0.217;0.164;0.091;0.066;0.066;0.081;0.142;0.068;0.12;0.087;0.105;0.109;0.141;0.205;0.129;0.141;0.178;0.124;0.082;0.116 0.144;-0.127;-0.232;-0.243;-0.152;0.015;0.539;0.972;1.015;0.885;2.0;-0.711;0.931;1.694;2.323;0.529;-0.165;-0.623;-0.615;-0.77;0.185;-0.517;0.539;-0.183;0.351;-0.27;0.862;2.819;0.914;1.171;2.193;0.783;-0.123;0.74 0.93;0.975;0.939;0.946;0.949;0.961;0.957;0.964;0.975;0.95;0.956;0.957;0.887;0.871;0.896;0.88;0.924;0.971;0.951;0.934;0.922;0.959;0.96;0.96;0.967;0.935;0.931;0.902;0.97;0.964;0.929;0.933;0.949;0.931 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.57;24.69;28.27;28.7;26.02;30.0;29.8;32.51;29.53;31.57;34.95;36.02;25.53;27.38;29.44;26.77;27.66;29.09;28.42;26.78;27.85;31.78;33.51;30.07;36.31;35.19;37.22;26.93;25.85;27.65;26.21;26.92;31.06;31.37;29.23;34.37;28.28;31.93;35.41;33.07;33.31;25.83;26.56;25.72;24.86;31.43;28.71;29.99;24.14;23.66;26.02;22.87;25.81;26.02;23.71;23.95;20.63;23.68;20.98;25.96;24.66;21.22;22.17;22.87;23.66;22.15;28.13;30.76;34.93;34.18;36.01;36.75;20.89;23.21;20.13;20.74;23.12;25.63;20.75;21.15;18.42;19.78;21.63;25.45;25.74;28.76;27.92;32.95;33.34;16.97;18.51;18.46;19.34;20.38;19.63;19.15;21.17;31.36;32.83;36.24;35.58;33.07;32.77;35.91;34.33;36.29;38.44;40.07;41.16;39.59;41.65;48.11;46.64;48.68;42.59;40.57;45.48;41.29;44.22;40.21;44.97;43.33;45.08;44.7;44.89;46.08;46.28;50.7;42.25;38.96;39.32;40.34;37.13;35.7;40.01;41.84;40.06;36.62;32.49;35.39;32.24;32.27;31.77;35.0;32.98;27.04;27.64;29.8;28.29;26.67;27.5;27.48;24.64;25.41;26.82;27.68;29.87;28.43;27.36;28.52;25.01;27.77;24.67;24.09;26.46;30.29;28.69;33.82;34.21;31.77;31.2;32.86;34.6;39.41;30.8;33.24;26.25;24.97;33.45;41.04;42.14;46.77;47.22;27.5;23.3;27.0;29.0;26.12;27.65;25.7;23.3;22.13;24.65;23.96;23.29;23.1;26.68;21.51;23.9;24.23;24.0;24.04;22.29;24.07;21.13;22.57;22.34;21.38;23.96;23.72;26.81;24.28;22.16;28.84;25.38;33.32;30.62;38.98;24.37;21.8;21.15;21.67;28.75;28.27;22.34;20.92;21.16;21.77;28.72;30.91;37.2;29.2;20.11;18.43;17.01;18.61;20.65;18.74;20.79;18.64;18.67;18.18;18.29;18.0;18.31;19.8;19.78;27.31;25.87;28.52;28.4;34.9;34.29;33.59;25.56;26.53;27.74;29.74;30.01;30.66;27.47;22.82;24.79;26.45;26.91;25.22;26.99;29.33;29.39;30.91;33.5;31.05;35.54;33.78;37.99;41.15;36.76;37.15;40.64;38.24;36.81;37.77;36.08;38.21;40.15;39.5;46.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;12;15;8;7;8;12;7;12;9;10;9;9;7;10;9;9;13;10;10;8;8;8;6;10;7;9;8;9;8;8;15;13 12;4;11;14;7;6;7;11;6;11;8;9;8;8;6;9;8;8;12;9;9;7;7;7;5;9;6;8;7;8;7;7;14;12 12;4;11;14;7;6;7;11;6;11;8;9;8;8;6;9;8;8;12;9;9;7;7;7;5;9;6;8;7;8;7;7;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DWE_A:TYR.13-.;7DWE_A:GLY.14-.;7DWE_A:PHE.15-.;7DWE_A:TRP.16-.;7DWE_A:PRO.17-.;7DWE_A:SER.18-.;7DWE_A:PRO.19-.;7DWE_A:PHE.20-.;7DWE_A:SER.21-.;7DWE_A:ARG.23-.;7DWE_A:ILE.24-.;7DWE_A:GLU.40-.;7DWE_A:ASP.41-.;7DWE_A:LEU.42-.;7DWE_A:SER.43-.;7DWE_A:LYS.45-.;7DWE_A:LEU.49-.;7DWE_A:ASN.53-.;7DWE_A:TYR.56-.;7DWE_A:LYS.57-.;7DWE_A:LYS.58-.;7DWE_A:THR.59-.;7DWE_A:PRO.60-.;7DWE_A:VAL.61-.;7DWE_A:ALA.70-.;7DWE_A:GLU.71-.;7DWE_A:SER.72-.;7DWE_A:LEU.73-.;7DWE_A:VAL.74-.;7DWE_A:ILE.75-.;7DWE_A:VAL.107-.;7DWE_A:VAL.110-.;7DWE_A:TRP.167-.;7DWE_A:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 41.5;38.35;29.84;39.79;25.98;42.74;39.8;46.88;48.95;44.05;46.54;48.46;46.48;45.62;53.93;48.33;47.28;56.11;58.68;61.02;49.89;49.89;46.11;51.38;51.38;47.85;47.85;52.95;55.94;54.83;54.83;64.81;58.08;56.83;56.83 41.5;38.349998474121094;29.84000015258789;39.790000915527344;25.979999542236328;42.7400016784668;39.79999923706055;46.880001068115234;48.95000076293945;44.04999923706055;46.540000915527344;48.46000289916992;46.480003356933594;45.619998931884766;53.93000030517578;48.32999801635742;47.28000259399414;56.1099967956543;58.68000030517578;61.02000045776367;49.88999938964844;49.88999938964844;46.1099967956543;51.380001068115234;51.380001068115234;47.849998474121094;47.849998474121094;52.95000076293945;55.94000244140625;54.82999801635742;54.82999801635742;64.81000518798828;58.08000183105469;56.82999801635742;56.82999801635742 29.920000076293945;28.920000076293945;28.43000030517578;28.755000114440918;27.574999809265137;30.690000534057617;30.6200008392334;33.81999969482422;39.38500213623047;34.0;36.529998779296875;37.220001220703125;34.56999969482422;33.47999954223633;31.605000495910645;40.80500030517578;41.15999984741211;42.13999938964844;43.099998474121094;43.46000289916992;29.100000381469727;30.90999984741211;28.920000076293945;33.2400016784668;30.90999984741211;29.0;28.920000076293945;30.34500026702881;39.93000030517578;38.209999084472656;31.289999961853027;35.540000915527344;41.989999771118164;41.165000915527344;40.060001373291016 False 35.0 20.0 0.0 0.1715979576110839 0.1790766716003418 1.77 0.212 0.2036 3.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 8.49 1922.0 1.168230381031298 30.49085856476385 27.85999870300293 1.77 1.77 ? 7DWE True 0.0083999999999999 False False 7DWE_GSH_B 7dwe 2021-01-17 monomeric X-RAY DIFFRACTION TRANSFERASE 7.4 1.77 7dwe__1__1.A__1.B 7dwe 1 artifact 20 11 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.B A 2 7dwe__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -7.513450000000001;-6.59425;-37.21785 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 20 11 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_59_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_20_type:hydrophobic_contacts;1.A_58_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_18_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.C A 3 1.A_72_64;1.A_58_50;1.A_45_37;1.A_18_10;1.A_20_12;1.A_71_63;1.A_59_51;1.A_73_65 1.A_15_7;1.A_18_10;1.A_19_11;1.A_20_12;1.A_21_13;1.A_23_15;1.A_42_34;1.A_45_37;1.A_49_41;1.A_56_48;1.A_57_49;1.A_58_50;1.A_59_51;1.A_60_52;1.A_70_62;1.A_71_63;1.A_72_64;1.A_73_65;1.A_75_67;1.A_214_206 15.0 1.36 18.0 1.26 23.0 ['CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '285', '285'] ['60.74', '111.63', '110.80'] ['25.08', '44.51', '44.11'] ['3.74', '3.14', '1.16'] ['0.54', '1.40', '2.11'] ['143.17', '-143.77', '37.75'] ['O12,C1', 'CB2,CA2', 'O32,C3'] ['7199', '34', '9831'] ['1.30', '1.53', '1.30'] ['0.03', '0.01', '0.03'] ['0.00', '0.00', '0.00'] ['-4.03', '-2.00', '-2.16'] ['1.17', '1.50', '1.23'] ['O12,C1,CA1', 'CB2,CA2,N2'] ['639', '34'] ['113.38', '111.28'] ['3.41', '1.43'] ['0.05', '0.82'] ['2.10', '-2.25'] ['120.54', '108.08'] Fail GSH -953239 380 7DW1__C__GSH 0.855 0.127 51.75 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.16;0.098;0.138;0.11;0.124;0.159;0.226;0.22;0.173;0.198;0.181;0.116;0.141;0.22;0.215;0.125;0.192;0.112;0.171;0.207;0.144;0.129;0.167;0.145;0.19;0.121;0.177;0.175;0.124;0.155;0.166;0.194;0.215;0.185;0.139;0.161;0.126;0.168;0.179;0.153;0.129;0.249 0.26;-0.499;0.133;-0.351;-0.179;0.484;1.692;1.508;0.693;0.509;0.859;-0.716;0.123;1.365;1.391;-0.162;0.2;-0.377;0.462;1.125;0.02;-0.136;-0.134;-0.427;0.834;-0.164;0.699;0.554;0.117;-0.2;0.516;0.886;1.414;0.741;-0.101;-0.12;-0.194;0.078;0.806;0.493;-0.138;1.899 0.925;0.924;0.965;0.901;0.873;0.943;0.926;0.899;0.931;0.898;0.875;0.897;0.925;0.867;0.907;0.922;0.847;0.911;0.854;0.944;0.893;0.909;0.94;0.936;0.931;0.933;0.948;0.909;0.878;0.913;0.949;0.918;0.959;0.931;0.923;0.892;0.928;0.813;0.93;0.931;0.892;0.866 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.39;40.62;43.87;47.73;40.02;43.1;38.28;44.04;41.83;40.18;42.24;44.14;43.58;43.57;40.46;42.78;36.43;37.32;37.13;38.72;36.17;41.84;37.08;35.99;37.7;39.69;39.15;37.45;40.83;40.54;43.59;43.82;38.93;42.97;35.11;35.84;41.07;37.3;39.56;40.59;36.99;37.95;41.52;43.83;40.96;47.46;42.77;43.25;40.92;42.28;35.37;36.83;41.85;38.52;39.96;31.0;36.95;39.77;36.19;35.9;39.24;48.24;40.48;39.54;34.73;36.59;38.1;30.47;35.98;37.8;36.47;35.16;32.73;35.63;37.26;37.32;40.11;40.33;29.61;37.29;42.8;45.82;41.52;47.39;47.97;41.79;44.77;52.46;57.75;36.65;53.62;55.65;52.83;50.31;54.72;53.94;49.12;56.23;41.6;46.21;42.4;46.44;52.26;49.23;52.9;48.17;42.23;49.19;49.04;51.91;53.12;54.1;55.39;49.56;51.98;53.32;52.6;53.89;49.03;48.65;48.24;52.0;49.42;48.33;51.99;43.85;43.92;37.94;44.78;52.64;45.63;49.04;49.45;50.06;48.53;43.63;40.14;42.49;46.99;42.99;46.26;44.43;45.46;47.46;44.8;46.28;41.54;42.9;46.94;42.9;50.11;45.43;45.18;34.37;39.91;37.29;35.59;36.73;41.65;40.7;39.33;41.94;34.9;39.43;40.75;42.77;41.14;44.42;44.35;33.75;39.52;45.63;44.56;40.87;46.89;42.99;42.01;49.16;44.84;45.08;40.39;63.45;43.07;41.43;48.24;51.35;42.57;43.48;48.09;34.38;49.35;43.88;44.77;44.35;42.51;44.31;44.59;42.39;35.17;36.11;30.99;37.44;45.11;42.24;36.56;41.87;41.03;40.61;49.7;46.67;40.81;47.77;45.05;42.09;34.14;36.03;34.91;39.07;38.33;41.19;35.21;31.73;33.81;40.08;49.45;45.99;46.06;28.72;30.01;36.64;30.97;34.96;33.05;41.27;40.53;37.25;37.95;30.0;36.12;36.3;34.72;30.4;33.97;34.26;31.0;31.66;34.62;33.41;36.67;41.29;39.08;36.88;35.98;40.76;35.76;39.89;40.55;39.34;40.03;34.78;34.68;40.8;43.27;36.11;42.09;44.38;41.41;49.8;43.32;38.92;40.49;47.91;35.92;40.35;42.23;43.5;42.9;37.74;34.65;38.47;42.96;38.77;42.99;41.8;43.09;50.18;48.82;47.3;52.7;56.67;52.53;56.89;59.59;55.16;58.72;38.35;38.26;39.69;37.65;38.64;36.67;39.37;36.19;40.64;35.77;35.72;43.99;46.53;49.41;48.37;34.62;44.47;43.34;45.41;39.89;41.25;43.11;43.59;42.26;46.38;48.03;51.13;50.58;51.83;44.77;42.62;45.05;39.58;51.67;44.25;47.56;59.33;59.97;63.82;72.52;54.45;56.97;51.25;60.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;8;7;8;12;8;9;12;8;10;8;9;5;7;10;7;9;9;9;11;10;10;9;8;8;9;7;10;7;9;8;9;9;10;12;12;12;15;12;9 8;4;5;7;6;7;11;7;8;11;7;9;7;8;4;6;9;6;8;8;8;10;9;9;8;7;7;8;6;9;6;8;7;8;8;9;11;11;11;14;11;8 8;4;5;7;6;7;11;7;8;11;7;9;7;8;4;6;9;6;8;8;8;10;9;9;8;7;7;8;6;9;6;8;7;8;8;9;11;11;11;14;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DW1_A:LEU.15-.;7DW1_A:GLY.16-.;7DW1_A:ALA.17-.;7DW1_A:PRO.19-.;7DW1_A:SER.20-.;7DW1_A:PRO.21-.;7DW1_A:PHE.22-.;7DW1_A:VAL.23-.;7DW1_A:MET.24-.;7DW1_A:ARG.25-.;7DW1_A:PRO.26-.;7DW1_A:GLU.42-.;7DW1_A:THR.43-.;7DW1_A:LEU.44-.;7DW1_A:GLY.45-.;7DW1_A:SER.46-.;7DW1_A:LYS.47-.;7DW1_A:SER.48-.;7DW1_A:LEU.51-.;7DW1_A:LEU.52-.;7DW1_A:ASN.55-.;7DW1_A:HIS.58-.;7DW1_A:LYS.59-.;7DW1_A:LYS.60-.;7DW1_A:ILE.61-.;7DW1_A:PRO.62-.;7DW1_A:VAL.63-.;7DW1_A:ILE.71-.;7DW1_A:CYS.72-.;7DW1_A:GLU.73-.;7DW1_A:SER.74-.;7DW1_A:LEU.75-.;7DW1_A:VAL.76-.;7DW1_A:ILE.77-.;7DW1_A:ASP.110-.;7DW1_A:GLU.111-.;7DW1_A:PHE.114-.;7DW1_A:ARG.118-.;7DW1_A:PHE.172-.;7DW1_A:TRP.175-.;7DW1_A:PHE.222-.;7DW1_A:LEU.226-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 36.58;38.23;34.55;38.65;41.91;45.81;51.64;54.89;51.8;53.6;59.04;58.72;53.87;55.18;54.69;62.53;59.89;60.46;53.48;69.55;44.25;44.25;46.24;55.33;55.33;62.33;62.33;64.69;71.21;66.58;66.58;65.99;75.4;72.23;72.23 36.58000183105469;38.22999954223633;34.54999923706055;38.64999771118164;41.90999984741211;45.80999755859375;51.63999938964844;54.88999938964844;51.79999923706055;53.599998474121094;59.040000915527344;58.720001220703125;53.869998931884766;55.18000030517578;54.689998626708984;62.529998779296875;59.88999938964844;60.46000289916992;53.480003356933594;69.55000305175781;44.25;44.25;46.2400016784668;55.32999801635742;55.32999801635742;62.32999801635742;62.32999801635742;64.68999481201172;71.20999908447266;66.58000183105469;66.58000183105469;65.98999786376953;75.4000015258789;72.22999572753906;72.22999572753906 42.77000045776367;42.670000076293945;41.35000038146973;41.22999954223633;40.56500053405762;43.03000068664551;44.30999755859375;44.59000015258789;46.060001373291016;44.32999801635742;44.71500015258789;45.80999755859375;44.77000045776367;43.56999969482422;43.59000015258789;49.385000228881836;49.349998474121094;49.040000915527344;48.64999771118164;49.17499923706055;42.0;41.90999984741211;42.56999969482422;43.65500068664551;42.9900016784668;44.84000015258789;43.480003356933594;44.06500053405762;45.689998626708984;43.82999801635742;43.3650016784668;43.59000015258789;51.63999938964844;51.494998931884766;48.32999801635742 False 35.0 20.0 0.0 0.2894160747528076 0.5777549743652344 2.27 0.3099 0.2732 29.2 1.16 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.99 2.06 3574.0 2.477532474852622 45.44472590490767 43.86499977111816 2.27 2.27 ? 7DW1 True 0.0367 False True 7DW1_GSH_C 7dw1 2021-01-15 monomeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.27 7dw1__1__1.A__1.C 7dw1 1 artifact 24 8 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.C A 2 7dw1__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.6837;-0.04530000000000003;-3.899399999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 24 8 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_73_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_22_type:hydrophobic_contacts;1.A_60_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_47_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.E A 3 1.A_47_36;1.A_22_11;1.A_60_49;1.A_61_50;1.A_73_62;1.A_74_63 1.A_19_8;1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_25_14;1.A_42_31;1.A_45_34;1.A_46_35;1.A_47_36;1.A_51_40;1.A_58_47;1.A_59_48;1.A_60_49;1.A_61_50;1.A_62_51;1.A_72_61;1.A_73_62;1.A_74_63;1.A_75_64;1.A_77_66;1.A_110_99;1.A_118_107;1.A_175_164 15.0 1.14 18.0 1.42 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '2242', '2112', '117', '116', '285', '285'] ['65.64', '61.27', '63.05', '111.18', '107.90', '22.78', '70.67', '85.94', '84.02'] ['44.45', '23.37', '32.01', '31.79', '32.34', '12.52', '26.71', '16.43', '15.40'] ['12.77', '17.27', '1.83', '0.66', '0.05', '5.08', '19.88', '10.71', '5.99'] ['0.00', '0.00', '1.09', '0.71', '0.62', '1.71', '0.00', '0.00', '0.70'] ['-27.69', '-137.92', '-150.84', '155.88', '-27.67', '-85.59', '145.34', '103.17', '-79.99'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.77', '-2.25'] ['1.21', '1.23'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,C2'] ['2669', '471', '85'] ['122.02', '115.83', '109.76'] ['1.83', '1.73', '2.06'] ['0.23', '0.20', '1.24'] ['-2.75', '2.40', '3.02'] ['117.00', '119.99', '115.99'] Pass GSH -953240 381 7DW1__D__GSH 0.78 0.189 55.35 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.161;0.19;0.211;0.146;0.099;0.163;0.205;0.163;0.225;0.2;0.154;0.2;0.235;0.124;0.122;0.153;0.103;0.143;0.152;0.149;0.174;0.144;0.16;0.143;0.136;0.191;0.124;0.152;0.18;0.19;0.24;0.184;0.144;0.189;0.142;0.209;0.179;0.142;0.158;0.237 0.278;0.987;1.432;0.262;-0.592;0.552;1.296;0.436;0.897;1.182;-0.213;1.16;1.641;-0.079;-0.212;-0.32;-0.526;-0.053;0.144;0.192;-0.04;-0.441;0.274;0.211;-0.071;0.853;0.117;-0.239;0.747;0.812;1.883;0.722;-0.027;0.25;0.108;0.667;0.806;0.267;0.409;1.678 0.928;0.926;0.949;0.883;0.879;0.906;0.939;0.947;0.889;0.888;0.897;0.883;0.838;0.94;0.914;0.87;0.94;0.918;0.873;0.912;0.897;0.913;0.928;0.906;0.936;0.931;0.942;0.89;0.913;0.941;0.902;0.948;0.917;0.891;0.895;0.798;0.926;0.921;0.868;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.79;45.86;45.3;43.78;42.55;44.68;46.99;41.08;52.93;47.97;45.66;47.52;46.0;49.44;50.32;45.89;50.29;43.37;45.21;44.56;39.61;41.84;42.62;44.69;42.75;39.86;41.19;37.61;40.11;34.35;37.29;36.95;34.25;38.69;34.86;39.8;42.0;31.22;37.67;36.15;37.17;39.8;37.64;38.05;42.47;41.45;41.48;37.68;38.32;34.31;35.44;34.79;33.32;38.64;41.57;32.86;32.78;31.18;33.09;31.76;30.71;29.93;35.55;37.31;39.65;37.71;31.72;33.31;33.03;38.05;33.13;36.81;31.84;57.28;50.35;56.95;54.73;51.2;47.61;48.78;53.29;45.55;61.1;61.65;57.61;49.48;54.88;59.47;51.08;58.45;51.48;44.22;44.06;60.13;65.61;61.53;56.27;34.88;39.93;46.28;46.08;47.61;42.74;44.24;42.93;46.35;46.78;49.54;48.09;47.11;46.44;44.68;48.71;44.88;49.65;50.67;49.16;48.28;49.47;43.71;49.57;49.98;49.99;43.36;45.16;42.07;45.08;41.44;36.76;35.72;46.63;45.71;43.61;41.85;44.54;45.37;46.92;39.48;41.39;44.3;39.26;37.16;44.84;46.86;46.93;49.39;49.85;53.95;40.77;40.21;40.68;41.79;45.04;42.58;42.4;46.88;50.93;42.42;43.26;40.54;40.59;44.88;39.47;41.24;42.65;41.88;39.2;41.19;43.22;45.13;44.21;39.18;38.82;32.08;43.57;40.65;43.53;41.56;38.0;44.97;41.12;44.33;42.65;38.47;37.6;38.45;44.45;38.78;33.87;38.77;36.11;35.38;40.13;36.74;36.2;36.39;36.72;43.59;37.23;36.12;42.22;26.02;38.46;37.49;31.9;35.6;33.11;37.27;41.49;39.48;38.29;36.49;37.58;37.16;38.07;37.01;34.54;37.24;36.05;37.22;36.39;36.43;35.92;26.86;35.97;33.28;39.67;38.76;37.01;38.98;35.45;39.01;36.05;35.79;40.33;41.9;34.1;34.14;36.19;32.92;44.57;44.47;45.35;41.41;35.38;39.45;40.36;41.68;39.25;41.38;41.38;46.62;40.03;40.6;53.66;56.16;53.92;39.62;43.53;43.36;45.28;37.23;39.59;44.08;43.62;46.01;43.08;41.76;50.67;53.61;54.69;62.71;50.3;57.46;68.85;69.22;66.85;66.35;61.98;36.22;35.83;36.8;36.52;29.71;36.94;36.84;37.97;36.44;36.89;35.57;50.81;48.41;50.19;47.66;42.44;47.18;50.29;50.88;51.13;49.2;50.69;47.17;51.86;55.3;52.65;47.81;53.27;52.65;42.96;40.16;40.31;43.11;42.88;47.73;46.65;55.12;55.96;64.28;70.31;54.48;47.87;46.71;46.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;8;7;8;12;8;12;8;10;8;9;5;7;10;7;9;9;11;10;10;9;8;8;9;7;10;7;9;8;9;9;10;12;12;12;15;12;9 8;4;5;7;6;7;11;7;11;7;9;7;8;4;6;9;6;8;8;10;9;9;8;7;7;8;6;9;6;8;7;8;8;9;11;11;11;14;11;8 8;4;5;7;6;7;11;7;11;7;9;7;8;4;6;9;6;8;8;10;9;9;8;7;7;8;6;9;6;8;7;8;8;9;11;11;11;14;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DW1_B:LEU.15-.;7DW1_B:GLY.16-.;7DW1_B:ALA.17-.;7DW1_B:PRO.19-.;7DW1_B:SER.20-.;7DW1_B:PRO.21-.;7DW1_B:PHE.22-.;7DW1_B:VAL.23-.;7DW1_B:ARG.25-.;7DW1_B:PRO.26-.;7DW1_B:GLU.42-.;7DW1_B:THR.43-.;7DW1_B:LEU.44-.;7DW1_B:GLY.45-.;7DW1_B:SER.46-.;7DW1_B:LYS.47-.;7DW1_B:SER.48-.;7DW1_B:LEU.51-.;7DW1_B:ASN.55-.;7DW1_B:HIS.58-.;7DW1_B:LYS.59-.;7DW1_B:LYS.60-.;7DW1_B:ILE.61-.;7DW1_B:PRO.62-.;7DW1_B:VAL.63-.;7DW1_B:ILE.71-.;7DW1_B:CYS.72-.;7DW1_B:GLU.73-.;7DW1_B:SER.74-.;7DW1_B:LEU.75-.;7DW1_B:VAL.76-.;7DW1_B:ILE.77-.;7DW1_B:ASP.110-.;7DW1_B:GLU.111-.;7DW1_B:PHE.114-.;7DW1_B:ARG.118-.;7DW1_B:PHE.172-.;7DW1_B:TRP.175-.;7DW1_B:PHE.222-.;7DW1_B:LEU.226-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 40.47;35.95;40.28;43.46;39.05;41.0;49.71;51.13;41.55;61.37;64.55;64.72;62.56;67.28;59.41;65.91;66.93;77.58;65.59;68.41;48.93;48.93;43.5;49.56;49.56;60.01;60.01;74.01;77.83;81.1;81.1;71.65;79.45;80.67;80.67 40.470001220703125;35.95000076293945;40.28000259399414;43.46000289916992;39.04999923706055;41.0;49.709999084472656;51.12999725341797;41.54999923706055;61.369998931884766;64.55000305175781;64.7199935913086;62.560001373291016;67.27999877929688;59.40999984741211;65.91000366210938;66.93000030517578;77.58000183105469;65.58999633789062;68.41000366210938;48.93000030517578;48.93000030517578;43.5;49.560001373291016;49.560001373291016;60.0099983215332;60.0099983215332;74.01000213623047;77.83000183105469;81.0999984741211;81.0999984741211;71.6500015258789;79.45000457763672;80.66999816894531;80.66999816894531 41.485002517700195;41.480003356933594;39.79999923706055;39.47500228881836;39.20000076293945;41.4900016784668;42.0;42.64999771118164;45.12999725341797;42.470001220703125;43.220001220703125;43.46000289916992;43.529998779296875;43.53499984741211;43.26000213623047;45.084999084472656;47.6099967956543;47.849998474121094;48.39999961853027;48.709999084472656;41.45000076293945;41.43000030517578;41.4900016784668;40.56500053405762;41.485002517700195;42.470001220703125;41.480003356933594;41.790000915527344;44.209999084472656;45.12999725341797;45.0049991607666;43.91499900817871;47.67999839782715;47.6099967956543;45.040000915527344 False 35.0 20.0 0.0 0.2735078334808349 0.5777549743652344 2.27 0.3099 0.2732 29.2 1.16 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.99 2.06 3574.0 2.477532474852622 45.44472590490767 43.86499977111816 2.27 2.27 ? 7DW1 True 0.0367 False False 7DW1_GSH_D 7dw1 2021-01-15 monomeric X-RAY DIFFRACTION TRANSFERASE 7.4 2.27 7dw1__2__1.B__1.D 7dw1 2 artifact 23 8 1.B B 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.B B 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.D B 2 7dw1__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 39.74085;-16.721799999999998;28.561199999999996 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 23 8 1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_22_type:hydrophobic_contacts;1.B_22_type:hydrophobic_contacts;1.B_47_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.B B 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.F B 3 1.B_47_36;1.B_22_11;1.B_60_49;1.B_61_50;1.B_73_62;1.B_74_63 1.B_19_8;1.B_20_9;1.B_21_10;1.B_22_11;1.B_23_12;1.B_25_14;1.B_42_31;1.B_43_32;1.B_45_34;1.B_46_35;1.B_47_36;1.B_51_40;1.B_59_48;1.B_60_49;1.B_61_50;1.B_62_51;1.B_72_61;1.B_73_62;1.B_74_63;1.B_75_64;1.B_110_99;1.B_114_103;1.B_118_107 15.0 1.06 18.0 1.63 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '47', '367', '2242', '2112', '3406', '3314', '117', '116'] ['71.87', '62.87', '61.36', '109.72', '109.30', '103.83', '102.30', '36.67', '50.45'] ['44.45', '27.22', '26.97', '31.72', '32.41', '53.17', '52.85', '18.57', '15.36'] ['19.01', '12.85', '1.65', '0.27', '0.48', '0.11', '0.61', '15.78', '30.09'] ['0.00', '0.00', '0.54', '0.62', '0.62', '2.14', '3.20', '0.00', '0.00'] ['-21.46', '-142.34', '-145.26', '154.40', '-26.25', '-6.10', '172.29', '30.72', '-100.24'] ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.68'] ['1.21'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2'] ['639', '372', '2669', '471', '3342'] ['113.38', '113.04', '122.02', '115.83', '111.16'] ['3.41', '2.23', '1.83', '1.73', '2.72'] ['0.01', '0.45', '0.14', '0.02', '0.01'] ['2.34', '3.05', '-3.76', '2.99', '2.47'] ['121.36', '119.85', '115.14', '121.01', '117.88'] Fail GSH -962999 359 2HGS__G__GSH 1.0 A 503.0 G 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.59;31.84;34.36;32.04;33.41;38.87;32.05;36.58;32.14;35.13;32.68;36.47;32.56;31.9;36.4;39.5;31.46;35.05;28.94;31.78;28.25;29.15;26.5;26.56;32.45;27.5;27.02;30.88;31.11;38.58;34.12;32.6;33.34;30.82;26.77;29.72;27.96;30.71;32.69;28.25;30.1;33.87;29.85;36.91;32.84;29.35;26.21;32.05;28.9;30.71;28.31;31.91;24.06;24.64;31.8;29.67;29.8;24.21;29.11;24.22;35.52;35.58;36.85;34.57;28.55;29.07;30.4;29.7;31.35;35.55;29.22;31.15;32.29;34.12;34.5;36.21;34.96;29.5;29.66;36.8;43.38;29.79;31.5;32.08;30.84;27.85;36.68;35.5;38.85;30.7;33.27;32.46;33.54;29.81;28.95;35.05;27.96;29.15;29.73;32.02;29.11;28.52;32.74;25.84;31.15;34.41;28.69;39.27;37.75;38.35;39.09;36.92;35.9;29.89;28.72;38.46;34.83;36.26;34.3;33.92;36.28;34.1;31.06;37.23;33.92;31.56;38.02;34.1;30.96;34.85;38.12;36.48;39.68;46.11;53.42;56.92;53.12;38.91;37.8;41.84;44.63;38.04;42.05;49.55;56.54;65.78;35.14;33.75;35.65;34.81;33.99;35.59;42.28;42.4;38.06;35.64;37.33;39.4;33.22;34.54;33.53;37.08;45.64;50.54;47.36;54.02;30.49;30.42;28.79;32.97;29.94;35.33;34.38;30.72;30.39;26.86;29.42;32.55;29.62;34.37;25.47;28.2;30.55;26.29;25.17;27.82;28.74;28.73;27.39;28.9;25.65;28.4;27.34;26.57;29.84;25.04;29.14;28.47;33.38;35.49;32.96;29.84;29.63;36.74;32.95;32.82;32.52;34.3;34.72;34.17;34.85;35.44;38.37;32.5;32.97;36.09;35.41;34.74;30.71;30.91;31.75;39.19;38.35;36.71;37.92;37.45;38.7;42.07;39.75;40.63;38.28;37.99;29.77;34.59;32.05;38.15;36.19;40.47;38.59;33.29;38.07;39.18;42.0;40.25;34.04;35.75;35.18;40.25;32.68;27.21;32.33;31.78;29.86;25.97;29.47;32.46;33.99;35.83;33.03;30.65;34.29;36.41;41.29;37.27;42.59;43.38;39.76;35.13;37.83;34.06;38.0;40.89;39.5;39.22;42.77;41.95;41.58;43.7;45.64;33.26;35.69;38.2;37.41;34.38;32.15;34.02;19.82;41.72;41.68;34.64;41.49;45.92;51.98;60.49;64.79;64.87;66.16;58.64;34.57;38.11;42.52;45.52;31.82;35.4;36.95;35.27;36.44;33.34;33.87;35.38;33.61;33.58;33.44;33.24;37.04;30.26;29.64;27.71;27.32;31.96;26.4;24.58;27.31;28.82;21.86;39.92;29.6;33.73;32.8;32.44;31.23;38.24;38.53;39.47;36.19;37.55;30.48;33.07;30.7;30.27;31.02;34.2;38.95;38.41;33.13;30.0;31.77;36.45;36.8;35.1;28.45;33.07;36.91;34.25;32.65;32.01;32.36;30.8;23.87;28.8;27.85;32.14;34.51;32.53;31.43;28.69;28.99;29.17;30.98;26.33;27.57;28.94;29.02;31.99;31.53;34.65;39.68;30.19;30.65;34.8;31.23;31.13;31.56;35.35;33.81;32.61;33.38;30.86;28.07;32.03;28.36;27.1;33.33;31.97;30.94;32.13;31.99;29.72;30.1;28.15;29.82;30.31;37.12;33.63;34.22;29.16;24.63;30.0;26.17;32.52;39.02;31.76;30.08;26.17;31.06;29.35;28.79;32.33;29.6;33.1;31.66;33.44;32.5;28.23;27.98;31.49;25.3;31.46;29.9;34.11;31.4;28.25;27.46;27.47;28.15;27.51;32.69;26.53;24.84;25.43;30.13;26.44;28.92;31.14;25.7;26.37;26.67;23.41;31.34;29.44;30.66;33.71;30.36;32.4;30.2;31.75;30.95;26.76;35.06;32.33;36.7;29.94;32.19;30.27;31.99;30.76;29.54;31.37;31.79;31.98;24.43;25.23;26.35;21.66;2.03;30.98;31.05;29.4;32.52;31.11;31.87;26.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;9;10;9;9;8;9;7;6;7;12;5;9;9;6;10;10;10;12;9;9;12;9;10;12;13;12;12;9;5;13;9;12;10;10;10;12;10;5;5;10;12;9;12;5;5;8;6;6;5;8;6;8;9;1;1;5;27 8;8;11;8;9;8;8;7;8;6;5;6;11;4;8;8;5;9;9;9;11;8;8;11;8;9;11;12;11;11;8;4;12;8;11;9;9;9;11;9;4;4;9;11;8;11;4;4;7;5;5;4;7;5;7;8;1;1;5;27 8;8;11;8;9;8;8;7;8;6;5;6;11;4;8;8;5;9;9;9;11;8;8;11;8;9;11;12;11;11;8;4;12;8;11;9;9;9;11;9;4;4;9;11;8;11;4;4;7;5;5;4;7;5;7;8;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L;L;P;P;L;L;L;P;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HGS_A:LEU.33-.;2HGS_A:ASN.124-.;2HGS_A:ARG.125-.;2HGS_A:ASP.127-.;2HGS_A:GLU.144-.;2HGS_A:ILE.145-.;2HGS_A:ASN.146-.;2HGS_A:THR.147-.;2HGS_A:ILE.148-.;2HGS_A:SER.149-.;2HGS_A:ALA.150-.;2HGS_A:SER.151-.;2HGS_A:PHE.152-.;2HGS_A:GLY.153-.;2HGS_A:LEU.208-.;2HGS_A:ILE.209-.;2HGS_A:ALA.210-.;2HGS_A:GLN.211-.;2HGS_A:LYS.213-.;2HGS_A:GLU.214-.;2HGS_A:ARG.215-.;2HGS_A:ASN.216-.;2HGS_A:ILE.217-.;2HGS_A:PHE.218-.;2HGS_A:ASP.219-.;2HGS_A:GLN.220-.;2HGS_A:ARG.236-.;2HGS_A:TYR.265-.;2HGS_A:PHE.266-.;2HGS_A:ARG.267-.;2HGS_A:ASP.268-.;2HGS_A:GLY.269-.;2HGS_A:TYR.270-.;2HGS_A:MET.271-.;2HGS_A:ARG.273-.;2HGS_A:GLN.274-.;2HGS_A:GLN.300-.;2HGS_A:LYS.305-.;2HGS_A:ARG.367-.;2HGS_A:GLU.368-.;2HGS_A:GLY.369-.;2HGS_A:GLY.370-.;2HGS_A:GLU.425-.;2HGS_A:PHE.429-.;2HGS_A:LEU.448-.;2HGS_A:ARG.450-.;2HGS_A:GLY.459-.;2HGS_A:GLY.460-.;2HGS_A:VAL.461-.;2HGS_A:ALA.462-.;2HGS_A:ALA.463-.;2HGS_A:GLY.464-.;2HGS_A:VAL.465-.;2HGS_A:ALA.466-.;2HGS_A:VAL.467-.;2HGS_A:LEU.468-.;2HGS_B:MG..-.;2HGS_C:MG..-.;2HGS_E:SO4..-.;2HGS_F:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False G . 5.0 20.0 20.0 0.0 False 46.45;37.0;37.67;38.66;37.44;36.21;31.83;34.67;31.5;29.62;31.09;28.11;27.19;30.8;33.24;24.96;28.39;29.1;30.16;30.21 46.45000076293945;37.0;37.66999816894531;38.65999984741211;37.44000244140625;36.209999084472656;31.829999923706055;34.66999816894531;31.5;29.6200008392334;31.09000015258789;28.110000610351562;27.190000534057617;30.799999237060547;33.2400016784668;24.959999084472656;28.389999389648438;29.100000381469727;30.15999984741211;30.21000099182129 34.720001220703125;33.75;32.78000068664551;33.2400016784668;32.53499984741211;33.255001068115234;33.029998779296875;32.400001525878906;32.08000183105469;32.05000114440918;31.735000610351562;30.904998779296875;30.85999870300293;31.809999465942383;32.91499900817871;30.84999942779541;30.65499973297119;30.84999942779541;30.799999237060547;31.059999465942383 False 20.0 20.0 0.0 0.2890894412994385 1.0945913791656494 2.1 0.2810 0.218 8.17 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3964.0 2.0682188693355914 40.72109739697424 37.790000915527344 2.1 2.1 2HGS False 0.063 2HGS_GSH_G 2hgs 1999-01-04 dimeric X-RAY DIFFRACTION AMINE/CARBOXYLATE LIGASE 6.0 2.1 2hgs__1__1.A__1.B_1.C_1.E_1.F_1.G 2hgs 1 holo 94 52 1.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 1.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 1.B;1.C;1.E;1.F;1.G A;A;A;A;A 2;2;3;4;5 2hgs__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 44.11695;7.4185;19.868949999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 14 1.A_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_214_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_270_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_270_type:hydrophobic_contacts;1.A_151_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_151_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_220_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_216_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_125_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_125_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_461_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_462_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_267_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_450_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 1.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 1.H;1.E A;A 6;3 1.A_220_217;1.A_267_264;1.A_214_211;1.A_151_148;1.A_450_447;1.A_270_267;1.A_461_458;1.A_149_146;1.A_125_122;1.A_216_213;1.A_462_459 1.A_125_122;1.A_146_143;1.A_148_145;1.A_149_146;1.A_150_147;1.A_151_148;1.A_152_149;1.A_214_211;1.A_215_212;1.A_216_213;1.A_219_216;1.A_220_217;1.A_266_263;1.A_267_264;1.A_268_265;1.A_270_267;1.A_368_365;1.A_369_366;1.A_448_445;1.A_450_447;1.A_460_457;1.A_461_458;1.A_462_459;1.A_463_460;1.A_466_463 14.0 1.69 18.0 4.18 23.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'N3,C2,CA2,N2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['677', '47', '3314', '1624', '285'] ['47.43', '66.16', '50.88', '28.09', '113.97'] ['32.37', '50.12', '18.21', '6.44', '47.04'] ['0.62', '18.55', '0.29', '0.26', '0.45'] ['3.40', '0.00', '1.51', '0.43', '3.51'] ['133.53', '-29.48', '80.58', '-33.75', '147.36'] ['O11,C1', 'CB2,CA2'] ['7201', '34'] ['1.22', '1.53'] ['0.03', '0.01'] ['0.00', '0.02'] ['3.03', '5.02'] ['1.31', '1.58'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2', 'O31,C3,CA3'] ['31', '93', '639', '639', '7200', '2669', '471', '1899', '3342', '3515', '1637', '34', '303'] ['110.17', '110.30', '122.14', '113.38', '124.09', '122.02', '115.83', '122.95', '111.16', '120.45', '122.99', '114.19', '122.68'] ['2.62', '2.38', '3.53', '3.41', '2.27', '1.83', '1.73', '1.69', '2.72', '2.10', '2.15', '1.12', '4.04'] ['3.88', '3.40', '15.67', '0.32', '0.38', '0.05', '0.27', '0.29', '0.01', '0.01', '0.32', '9.02', '0.01'] ['3.67', '3.78', '9.29', '-5.55', '-5.96', '-3.33', '-2.83', '5.84', '-2.11', '3.05', '-4.45', '-10.79', '-2.31'] ['119.80', '119.30', '154.91', '94.46', '110.57', '115.93', '110.93', '132.81', '105.43', '126.87', '113.44', '102.07', '113.36'] ['N1', 'C2'] ['2.45', '2.64'] ['0.49', '0.46'] ['22', '42'] GSH -963004 364 2HGS__G__GSH 1.0 A 503.0 G 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.59;31.84;34.36;32.04;33.41;38.87;32.05;36.58;32.14;35.13;32.68;36.47;32.56;31.9;36.4;39.5;31.46;35.05;28.94;31.78;28.25;29.15;26.5;26.56;32.45;27.5;27.02;30.88;31.11;38.58;34.12;32.6;33.34;30.82;26.77;29.72;27.96;30.71;32.69;28.25;30.1;33.87;29.85;36.91;32.84;29.35;26.21;32.05;28.9;30.71;28.31;31.91;24.06;24.64;31.8;29.67;29.8;24.21;29.11;24.22;35.52;35.58;36.85;34.57;28.55;29.07;30.4;29.7;31.35;35.55;29.22;31.15;32.29;34.12;34.5;36.21;34.96;29.5;29.66;36.8;43.38;29.79;31.5;32.08;30.84;27.85;36.68;35.5;38.85;30.7;33.27;32.46;33.54;29.81;28.95;35.05;27.96;29.15;29.73;32.02;29.11;28.52;32.74;25.84;31.15;34.41;28.69;39.27;37.75;38.35;39.09;36.92;35.9;29.89;28.72;38.46;34.83;36.26;34.3;33.92;36.28;34.1;31.06;37.23;33.92;31.56;38.02;34.1;30.96;34.85;38.12;36.48;39.68;46.11;53.42;56.92;53.12;38.91;37.8;41.84;44.63;38.04;42.05;49.55;56.54;65.78;35.14;33.75;35.65;34.81;33.99;35.59;42.28;42.4;38.06;35.64;37.33;39.4;33.22;34.54;33.53;37.08;45.64;50.54;47.36;54.02;30.49;30.42;28.79;32.97;29.94;35.33;34.38;30.72;30.39;26.86;29.42;32.55;29.62;34.37;25.47;28.2;30.55;26.29;25.17;27.82;28.74;28.73;27.39;28.9;25.65;28.4;27.34;26.57;29.84;25.04;29.14;28.47;33.38;35.49;32.96;29.84;29.63;36.74;32.95;32.82;32.52;34.3;34.72;34.17;34.85;35.44;38.37;32.5;32.97;36.09;35.41;34.74;30.71;30.91;31.75;39.19;38.35;36.71;37.92;37.45;38.7;42.07;39.75;40.63;38.28;37.99;29.77;34.59;32.05;38.15;36.19;40.47;38.59;33.29;38.07;39.18;42.0;40.25;34.04;35.75;35.18;40.25;32.68;27.21;32.33;31.78;29.86;25.97;29.47;32.46;33.99;35.83;33.03;30.65;34.29;36.41;41.29;37.27;42.59;43.38;39.76;35.13;37.83;34.06;38.0;40.89;39.5;39.22;42.77;41.95;41.58;43.7;45.64;33.26;35.69;38.2;37.41;34.38;32.15;34.02;19.82;41.72;41.68;34.64;41.49;45.92;51.98;60.49;64.79;64.87;66.16;58.64;34.57;38.11;42.52;45.52;31.82;35.4;36.95;35.27;36.44;33.34;33.87;35.38;33.61;33.58;33.44;33.24;37.04;30.26;29.64;27.71;27.32;31.96;26.4;24.58;27.31;28.82;21.86;39.92;29.6;33.73;32.8;32.44;31.23;38.24;38.53;39.47;36.19;37.55;30.48;33.07;30.7;30.27;31.02;34.2;38.95;38.41;33.13;30.0;31.77;36.45;36.8;35.1;28.45;33.07;36.91;34.25;32.65;32.01;32.36;30.8;23.87;28.8;27.85;32.14;34.51;32.53;31.43;28.69;28.99;29.17;30.98;26.33;27.57;28.94;29.02;31.99;31.53;34.65;39.68;30.19;30.65;34.8;31.23;31.13;31.56;35.35;33.81;32.61;33.38;30.86;28.07;32.03;28.36;27.1;33.33;31.97;30.94;32.13;31.99;29.72;30.1;28.15;29.82;30.31;37.12;33.63;34.22;29.16;24.63;30.0;26.17;32.52;39.02;31.76;30.08;26.17;31.06;29.35;28.79;32.33;29.6;33.1;31.66;33.44;32.5;28.23;27.98;31.49;25.3;31.46;29.9;34.11;31.4;28.25;27.46;27.47;28.15;27.51;32.69;26.53;24.84;25.43;30.13;26.44;28.92;31.14;25.7;26.37;26.67;23.41;31.34;29.44;30.66;33.71;30.36;32.4;30.2;31.75;30.95;26.76;35.06;32.33;36.7;29.94;32.19;30.27;31.99;30.76;29.54;31.37;31.79;31.98;24.43;25.23;26.35;21.66;2.03;30.98;31.05;29.4;32.52;31.11;31.87;26.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;9;10;9;9;8;9;7;6;7;12;5;9;9;6;10;10;10;12;9;9;12;9;10;12;13;12;12;9;5;13;9;12;10;10;10;12;10;5;5;10;12;9;12;5;5;8;6;6;5;8;6;8;9;1;1;5;27 8;8;11;8;9;8;8;7;8;6;5;6;11;4;8;8;5;9;9;9;11;8;8;11;8;9;11;12;11;11;8;4;12;8;11;9;9;9;11;9;4;4;9;11;8;11;4;4;7;5;5;4;7;5;7;8;1;1;5;27 8;8;11;8;9;8;8;7;8;6;5;6;11;4;8;8;5;9;9;9;11;8;8;11;8;9;11;12;11;11;8;4;12;8;11;9;9;9;11;9;4;4;9;11;8;11;4;4;7;5;5;4;7;5;7;8;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L;L;P;P;L;L;L;P;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HGS_A:LEU.33-.;2HGS_A:ASN.124-.;2HGS_A:ARG.125-.;2HGS_A:ASP.127-.;2HGS_A:GLU.144-.;2HGS_A:ILE.145-.;2HGS_A:ASN.146-.;2HGS_A:THR.147-.;2HGS_A:ILE.148-.;2HGS_A:SER.149-.;2HGS_A:ALA.150-.;2HGS_A:SER.151-.;2HGS_A:PHE.152-.;2HGS_A:GLY.153-.;2HGS_A:LEU.208-.;2HGS_A:ILE.209-.;2HGS_A:ALA.210-.;2HGS_A:GLN.211-.;2HGS_A:LYS.213-.;2HGS_A:GLU.214-.;2HGS_A:ARG.215-.;2HGS_A:ASN.216-.;2HGS_A:ILE.217-.;2HGS_A:PHE.218-.;2HGS_A:ASP.219-.;2HGS_A:GLN.220-.;2HGS_A:ARG.236-.;2HGS_A:TYR.265-.;2HGS_A:PHE.266-.;2HGS_A:ARG.267-.;2HGS_A:ASP.268-.;2HGS_A:GLY.269-.;2HGS_A:TYR.270-.;2HGS_A:MET.271-.;2HGS_A:ARG.273-.;2HGS_A:GLN.274-.;2HGS_A:GLN.300-.;2HGS_A:LYS.305-.;2HGS_A:ARG.367-.;2HGS_A:GLU.368-.;2HGS_A:GLY.369-.;2HGS_A:GLY.370-.;2HGS_A:GLU.425-.;2HGS_A:PHE.429-.;2HGS_A:LEU.448-.;2HGS_A:ARG.450-.;2HGS_A:GLY.459-.;2HGS_A:GLY.460-.;2HGS_A:VAL.461-.;2HGS_A:ALA.462-.;2HGS_A:ALA.463-.;2HGS_A:GLY.464-.;2HGS_A:VAL.465-.;2HGS_A:ALA.466-.;2HGS_A:VAL.467-.;2HGS_A:LEU.468-.;2HGS_B:MG..-.;2HGS_C:MG..-.;2HGS_E:SO4..-.;2HGS_F:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False G . 5.0 20.0 20.0 0.0 False 46.45;37.0;37.67;38.66;37.44;36.21;31.83;34.67;31.5;29.62;31.09;28.11;27.19;30.8;33.24;24.96;28.39;29.1;30.16;30.21 46.45000076293945;37.0;37.66999816894531;38.65999984741211;37.44000244140625;36.209999084472656;31.829999923706055;34.66999816894531;31.5;29.6200008392334;31.09000015258789;28.110000610351562;27.190000534057617;30.799999237060547;33.2400016784668;24.959999084472656;28.389999389648438;29.100000381469727;30.15999984741211;30.21000099182129 34.720001220703125;33.75;32.78000068664551;33.2400016784668;32.53499984741211;33.255001068115234;33.029998779296875;32.400001525878906;32.08000183105469;32.05000114440918;31.735000610351562;30.904998779296875;30.85999870300293;31.809999465942383;32.91499900817871;30.84999942779541;30.65499973297119;30.84999942779541;30.799999237060547;31.059999465942383 False 20.0 20.0 0.0 0.2890894412994385 1.0945913791656494 2.1 0.2810 0.218 8.17 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3964.0 2.0682188693355914 40.72109739697424 37.790000915527344 2.1 2.1 2HGS False 0.063 2HGS_GSH_G 2hgs 1999-01-04 dimeric X-RAY DIFFRACTION AMINE/CARBOXYLATE LIGASE 6.0 2.1 2hgs__1__2.A__2.B_2.C_2.E_2.F_2.G 2hgs 1 holo 94 55 2.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 2.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 2.B;2.C;2.E;2.F;2.G A;A;A;A;A 2;2;3;4;5 2hgs__1__2.G 2 G GSH SMALLMOLECULE cofactor 11 40.14305;7.4185;-19.868949999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 14 2.A_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_214_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_151_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_151_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_220_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_216_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_125_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_125_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_461_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_462_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_270_type:hydrophobic_contacts;2.A_270_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_267_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_450_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 2.A A 1 474 CATH__3.30.470.20,CATH__3.30.1490.80,CATH__1.10.1080.10,CATH__3.40.50.1760,CATH__3.30.1490.50,SCOP2__8042158,SCOP2__8029779,SCOP2__8044237,SCOP2__8031859,Pfam__PF03199,Pfam__PF03917,UniProt__P48637-2,UniProt__P48637-1,UniProt__P48637 2.E;2.H A;A 3;6 2.A_149_146;2.A_151_148;2.A_270_267;2.A_220_217;2.A_450_447;2.A_125_122;2.A_461_458;2.A_267_264;2.A_462_459;2.A_214_211;2.A_216_213 2.A_125_122;2.A_146_143;2.A_148_145;2.A_149_146;2.A_150_147;2.A_151_148;2.A_152_149;2.A_214_211;2.A_215_212;2.A_216_213;2.A_219_216;2.A_220_217;2.A_266_263;2.A_267_264;2.A_268_265;2.A_270_267;2.A_368_365;2.A_369_366;2.A_448_445;2.A_450_447;2.A_460_457;2.A_461_458;2.A_462_459;2.A_463_460;2.A_466_463 14.0 1.69 18.0 4.18 23.0 ['O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'N3,C2,CA2,N2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['677', '47', '3314', '1624', '285'] ['47.43', '66.16', '50.88', '28.09', '113.97'] ['32.37', '50.12', '18.21', '6.44', '47.04'] ['0.62', '18.55', '0.29', '0.26', '0.45'] ['3.40', '0.00', '1.51', '0.43', '3.51'] ['133.53', '-29.48', '80.58', '-33.75', '147.36'] ['O11,C1', 'CB2,CA2'] ['7201', '34'] ['1.22', '1.53'] ['0.03', '0.01'] ['0.00', '0.02'] ['3.03', '5.02'] ['1.31', '1.58'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2', 'O31,C3,CA3'] ['31', '93', '639', '639', '7200', '2669', '471', '1899', '3342', '3515', '1637', '34', '303'] ['110.17', '110.30', '122.14', '113.38', '124.09', '122.02', '115.83', '122.95', '111.16', '120.45', '122.99', '114.19', '122.68'] ['2.62', '2.38', '3.53', '3.41', '2.27', '1.83', '1.73', '1.69', '2.72', '2.10', '2.15', '1.12', '4.04'] ['3.88', '3.40', '15.67', '0.32', '0.38', '0.05', '0.27', '0.29', '0.01', '0.01', '0.32', '9.02', '0.01'] ['3.67', '3.78', '9.29', '-5.55', '-5.96', '-3.33', '-2.83', '5.84', '-2.11', '3.05', '-4.45', '-10.79', '-2.31'] ['119.80', '119.30', '154.91', '94.46', '110.57', '115.93', '110.93', '132.81', '105.43', '126.87', '113.44', '102.07', '113.36'] ['N1', 'C2'] ['2.45', '2.64'] ['0.49', '0.46'] ['22', '42'] GSH -970493 6 5ECP__J__GSH 0.939 0.119 6.09 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.139;0.143;0.121;0.153;0.173;0.14;0.136;0.193;0.156;0.165;0.181;0.186;0.188;0.213;0.203;0.14;0.283;0.204;0.255;0.151;0.201;0.131;0.19;0.14;0.144;0.173;0.182;0.148;0.154;0.177;0.106;0.152;0.136 0.117;0.211;-0.228;0.323;0.692;0.179;-0.382;1.07;-0.28;0.352;0.591;0.8;0.147;0.481;1.076;0.16;2.692;1.819;1.123;0.268;1.015;-0.181;0.944;-0.087;0.176;0.903;1.088;0.293;0.41;0.768;-0.594;0.296;-0.547 0.907;0.898;0.953;0.949;0.87;0.95;0.907;0.893;0.928;0.897;0.833;0.859;0.816;0.887;0.789;0.914;0.741;0.934;0.822;0.913;0.904;0.935;0.879;0.944;0.913;0.879;0.874;0.867;0.891;0.912;0.938;0.931;0.948 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.33;7.79;8.61;9.67;8.33;9.87;11.97;8.54;9.94;9.6;11.14;7.66;8.36;11.01;8.24;7.07;8.54;7.96;6.51;6.6;5.96;8.43;9.19;5.47;6.16;6.06;9.3;9.42;14.59;7.27;8.15;5.58;2.0;13.53;11.64;14.33;16.75;9.55;9.16;5.45;9.68;6.2;6.17;7.56;14.22;8.98;9.72;12.39;6.04;9.8;6.63;9.05;8.3;6.69;7.17;7.81;6.06;7.4;7.56;7.15;5.22;5.88;6.67;5.39;6.9;3.62;6.82;9.54;6.1;13.89;4.51;12.36;10.19;12.19;8.44;15.39;9.02;4.46;7.25;8.52;6.44;10.21;9.08;11.87;12.52;9.58;17.53;12.46;12.57;17.07;15.58;18.76;13.47;41.02;30.62;21.61;16.73;13.8;11.97;14.46;12.07;8.05;13.71;7.14;3.94;13.33;11.84;16.42;15.75;11.25;11.52;6.43;8.45;4.0;21.58;20.18;25.52;25.03;19.72;12.68;11.51;12.68;13.37;23.97;21.65;20.15;23.0;17.11;13.45;20.49;7.4;22.5;22.95;19.03;16.9;15.2;15.51;13.65;19.97;19.5;22.69;23.55;30.85;27.64;23.47;16.63;15.35;11.03;15.23;10.3;5.56;13.02;13.48;13.87;13.47;9.06;9.09;6.8;6.64;5.27;8.43;9.12;11.12;10.32;9.19;13.0;13.07;12.5;8.91;10.47;20.0;14.76;9.31;13.33;13.39;8.75;8.5;12.85;9.05;8.05;7.38;4.04;7.48;13.35;7.13;8.72;9.15;6.03;9.37;12.84;18.1;13.05;10.41;13.59;16.67;11.47;12.68;15.65;17.55;11.21;10.8;9.6;16.72;8.52;15.31;13.94;12.74;11.75;9.15;13.15;10.81;8.53;10.75;8.76;12.26;5.55;8.99;12.78;8.05;10.43;8.76;10.19;7.36;12.31;8.67;10.13;9.7;7.58;7.17;9.04;10.08;11.8;8.93;11.97;12.15;19.19;10.58;10.28;8.26;11.91;11.55;9.77;14.3;14.96;14.4;13.6;15.55;14.27;7.61;5.76;4.44;12.07;6.6;4.24;6.49;6.69;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;9;12;5;12;12;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;15;13;13;12;9;12;10 12;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12;12;11;8;11;9 12;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12;12;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECP_B:TYR.16-.;5ECP_B:PRO.18-.;5ECP_B:SER.19-.;5ECP_B:MET.20-.;5ECP_B:PHE.21-.;5ECP_B:GLY.22-.;5ECP_B:ARG.24-.;5ECP_B:PHE.43-.;5ECP_B:LYS.46-.;5ECP_B:LEU.50-.;5ECP_B:ASN.54-.;5ECP_B:HIS.57-.;5ECP_B:LYS.58-.;5ECP_B:LYS.59-.;5ECP_B:ILE.60-.;5ECP_B:PRO.61-.;5ECP_B:VAL.62-.;5ECP_B:CYS.71-.;5ECP_B:GLU.72-.;5ECP_B:SER.73-.;5ECP_B:LEU.74-.;5ECP_B:ASN.75-.;5ECP_B:VAL.76-.;5ECP_B:ASP.109-.;5ECP_B:THR.113-.;5ECP_B:TRP.120-.;5ECP_B:TRP.169-.;5ECP_B:TYR.214-.;5ECP_B:TYR.218-.;5ECP_C:PHE.103-.;5ECP_C:ASP.106-.;5ECP_C:PHE.107-.;5ECP_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 4.1;8.04;6.93;8.4;3.65;5.91;5.87;6.73;7.52;7.41;4.57;6.68;7.03;5.7;7.74;4.04;5.95;4.43;4.95;6.23 4.099999904632568;8.039999961853027;6.930000305175781;8.399999618530273;3.6499998569488525;5.910000324249268;5.87000036239624;6.730000019073486;7.519999980926514;7.410000324249268;4.570000171661377;6.679999828338623;7.03000020980835;5.699999809265137;7.739999771118164;4.039999961853027;5.950000286102295;4.430000305175781;4.950000286102295;6.230000019073486 9.190000534057617;11.4399995803833;11.4399995803833;10.320000648498535;11.4399995803833;11.4399995803833;11.4399995803833;10.559999942779541;9.550000190734863;9.360000133514404;9.175000667572021;9.350000381469727;9.550000190734863;8.539999961853027;8.28499984741211;8.494999885559082;9.735000133514404;8.539999961853027;7.659999847412109;7.629999876022339 False 20.0 20.0 0.0 0.6088199615478516 7.648187160491943 2.25 0.2077 0.1846 60.75 2.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 6.92 17707.0 3.168410898046298 11.489226878042809 11.4399995803833 2.25001563827 2.25 1.992 5ECP True 0.0231 False True 5ECP_GSH_J 5ecp 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.25001563827 5ecp__1__1.B_1.C__1.J 5ecp 1 artifact 17 7 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J B 6 5ecp__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 22.60175;38.19405;88.65655000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 17 7 1.C_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_106_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_59_type:hydrophobic_contacts;1.B_60_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R;1.S B;C 7;7 1.B_73_63;1.B_21_11;1.B_58_48;1.B_60_50;1.B_59_49;1.C_106_96 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_120_110;1.C_103_93;1.C_106_96 15.0 1.74 18.0 2.67 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['47', '117', '116'] ['56.99', '45.31', '68.55'] ['50.12', '7.13', '22.60'] ['9.37', '28.82', '24.61'] ['2.13', '0.00', '0.00'] ['-38.65', '-109.33', '140.60'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['3.84', '-2.80', '3.31', '-2.08'] ['1.42', '1.50', '1.40', '1.77'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['29', '471', '3342', '34', '85', '34'] ['113.84', '115.83', '111.16', '111.28', '109.76', '114.19'] ['2.33', '1.73', '2.72', '1.43', '2.06', '1.12'] ['0.61', '0.09', '0.06', '0.56', '3.14', '8.58'] ['-2.02', '-2.08', '-2.35', '-2.07', '-3.90', '-10.39'] ['109.13', '112.23', '104.77', '108.34', '101.72', '102.51'] ['HB12'] ['1.71'] ['0.72'] ['198'] Pass GSH -970494 7 5ECP__K__GSH 0.935 0.137 10.59 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.132;0.188;0.158;0.145;0.153;0.154;0.147;0.213;0.17;0.158;0.178;0.171;0.143;0.123;0.188;0.158;0.14;0.179;0.165;0.166;0.132;0.118;0.162;0.202;0.132;0.14;0.106;0.122;0.14;0.227;0.113;0.187;0.101;0.184;0.125;0.15 -0.206;0.147;0.488;0.245;0.301;0.342;0.202;1.359;0.106;0.489;0.221;0.012;-0.042;-0.251;0.879;0.236;-0.494;0.61;0.344;0.471;-0.601;-0.788;0.312;1.216;-0.147;0.004;-0.266;-0.636;0.086;1.494;-0.458;0.887;-0.669;1.129;-0.082;0.332 0.971;0.862;0.92;0.906;0.934;0.958;0.932;0.908;0.878;0.918;0.912;0.871;0.927;0.936;0.928;0.932;0.92;0.881;0.884;0.928;0.924;0.917;0.919;0.864;0.934;0.929;0.957;0.941;0.924;0.859;0.955;0.892;0.945;0.922;0.938;0.873 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.56;12.56;13.06;12.54;12.67;11.82;8.46;10.65;8.93;14.62;14.52;13.62;8.12;9.02;9.19;4.5;5.51;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;2.64;2.17;2.88;11.36;5.05;5.73;3.69;6.03;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.96;6.12;2.1;5.84;4.23;9.7;2.51;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;8;7;9;12;5;12;6;12;10;9;12;7;9;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;15;15;13 8;9;12;7;6;8;11;4;11;5;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;14;14;12 8;9;12;7;6;8;11;4;11;5;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECP_B:ASP.106-.;5ECP_B:LYS.110-.;5ECP_C:TYR.16-.;5ECP_C:PRO.18-.;5ECP_C:SER.19-.;5ECP_C:MET.20-.;5ECP_C:PHE.21-.;5ECP_C:GLY.22-.;5ECP_C:ARG.24-.;5ECP_C:ALA.25-.;5ECP_C:ARG.26-.;5ECP_C:GLU.41-.;5ECP_C:ASP.42-.;5ECP_C:PHE.43-.;5ECP_C:SER.44-.;5ECP_C:ASN.45-.;5ECP_C:LYS.46-.;5ECP_C:LEU.50-.;5ECP_C:ASN.54-.;5ECP_C:HIS.57-.;5ECP_C:LYS.58-.;5ECP_C:LYS.59-.;5ECP_C:ILE.60-.;5ECP_C:PRO.61-.;5ECP_C:VAL.62-.;5ECP_C:VAL.70-.;5ECP_C:CYS.71-.;5ECP_C:GLU.72-.;5ECP_C:SER.73-.;5ECP_C:LEU.74-.;5ECP_C:ASN.75-.;5ECP_C:VAL.76-.;5ECP_C:ASP.109-.;5ECP_C:TRP.120-.;5ECP_C:TRP.169-.;5ECP_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 15.62;11.93;15.35;17.76;17.3;11.38;10.37;12.42;20.02;6.8;10.9;6.61;8.83;5.88;9.31;5.25;6.79;5.57;5.7;8.1 15.620000839233398;11.929999351501465;15.350000381469727;17.760000228881836;17.299999237060547;11.380000114440918;10.369999885559082;12.420000076293945;20.020000457763672;6.800000190734863;10.899999618530273;6.610000133514404;8.829999923706055;5.880000114440918;9.3100004196167;5.25;6.789999961853027;5.570000171661377;5.699999809265137;8.100000381469727 4.590000152587891;4.230000019073486;3.879999876022339;3.68999981880188;3.8949999809265137;4.200000047683716;3.7899999618530273;4.170000076293945;5.460000276565552;4.200000047683716;4.315000057220459;3.930000066757202;3.6399998664855957;3.879999876022339;4.170000076293945;4.230000019073486;3.059999942779541;3.059999942779541;3.0399999618530273;3.4600000381469727 False 20.0 20.0 0.0 0.5998857021331787 7.648187160491943 2.25 0.2077 0.1846 60.75 2.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 6.92 17707.0 3.168410898046298 11.489226878042809 11.4399995803833 2.25001563827 2.25 1.992 5ECP True 0.0231 False True 5ECP_GSH_K 5ecp 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.25001563827 5ecp__1__1.C__1.K 5ecp 1 artifact 19 6 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.K C 6 5ecp__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 42.352549999999994;25.13915;89.8674 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 6 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S C 7 1.C_21_11;1.C_59_49;1.C_72_62;1.C_60_50;1.C_73_63 1.B_106_96;1.C_16_6;1.C_18_8;1.C_19_9;1.C_20_10;1.C_21_11;1.C_24_14;1.C_43_33;1.C_46_36;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.5 18.0 2.58 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '117', '116'] ['98.53', '107.12', '42.55', '70.64'] ['42.35', '40.29', '7.60', '26.66'] ['2.56', '0.36', '25.91', '19.94'] ['3.64', '4.43', '0.00', '0.00'] ['137.71', '-41.46', '-106.42', '145.27'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['2.01', '-2.71', '-2.94', '2.79'] ['1.38', '1.40', '1.49', '1.39'] ['CB1,CA1,C1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,CB2,SG2'] ['93', '372', '2669', '471', '3342', '34'] ['110.30', '113.04', '122.02', '115.83', '111.16', '114.19'] ['2.38', '2.23', '1.83', '1.73', '2.72', '1.12'] ['0.25', '0.24', '0.03', '0.24', '0.23', '7.84'] ['2.14', '2.70', '2.34', '-2.81', '-3.81', '-9.74'] ['115.39', '119.08', '126.29', '110.95', '100.79', '103.25'] Pass GSH -970495 8 5ECP__O__GSH 0.919 0.15 14.84 1.0 20.0 1.0 E 301.0 O 6.0 . True 0.184;0.1;0.139;0.229;0.182;0.147;0.166;0.151;0.148;0.162;0.151;0.174;0.11;0.116;0.144;0.131;0.151;0.178;0.164;0.158;0.176;0.141;0.209;0.22;0.182;0.172;0.16;0.105;0.195;0.178;0.211;0.202;0.142;0.167;0.202;0.113;0.182;0.122;0.154;0.168 0.702;-0.684;0.117;2.053;0.876;0.202;0.564;0.277;0.309;0.49;-0.167;0.164;-0.795;-0.445;0.145;-0.063;-0.347;0.591;0.329;0.34;-0.013;-0.481;1.188;1.523;0.793;1.138;-0.134;-0.493;0.904;0.545;1.338;0.839;0.267;0.78;1.348;-0.391;0.862;-0.355;0.334;-0.12 0.877;0.959;0.913;0.756;0.879;0.885;0.921;0.93;0.952;0.913;0.922;0.916;0.945;0.953;0.894;0.916;0.943;0.904;0.91;0.9;0.853;0.914;0.811;0.788;0.87;0.82;0.888;0.959;0.898;0.883;0.85;0.846;0.911;0.902;0.858;0.934;0.863;0.951;0.925;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.27;6.53;11.26;8.4;8.3;7.87;4.39;4.62;8.13;7.84;3.94;5.19;4.35;5.6;9.92;7.73;6.02;9.3;11.44;9.11;8.38;8.86;7.37;10.54;7.14;12.3;7.34;8.27;12.26;10.56;9.15;12.96;10.16;9.73;8.68;12.29;10.8;8.12;13.25;5.87;11.56;17.56;10.81;10.69;12.29;16.87;8.73;7.22;12.37;12.48;14.32;13.51;19.59;18.51;17.98;15.67;13.26;7.96;8.8;13.01;19.94;39.87;10.59;7.15;10.74;13.04;13.13;11.6;11.57;12.15;8.82;12.92;9.74;12.36;9.04;8.4;10.93;12.12;9.54;10.26;14.78;10.54;9.98;7.6;8.33;15.47;9.99;10.0;13.45;14.05;12.64;9.51;6.4;10.38;10.23;9.37;9.97;13.43;11.28;11.84;13.29;14.19;11.1;14.47;7.48;10.81;5.75;8.16;5.06;12.01;8.77;13.26;17.72;12.51;9.9;11.9;9.38;8.41;7.37;8.04;5.96;5.41;9.96;15.26;18.6;11.15;8.81;8.38;7.74;6.93;8.78;8.96;10.63;7.25;6.91;9.13;9.5;10.11;11.24;10.6;13.49;18.03;7.12;7.74;7.89;10.36;6.02;5.87;3.77;4.96;2.0;4.55;3.67;5.57;5.87;3.4;4.91;6.26;4.01;7.54;7.03;9.88;8.36;4.57;6.04;5.96;5.42;9.46;10.18;10.75;10.55;8.99;9.96;7.08;7.44;6.87;9.42;6.7;5.07;6.75;9.35;5.15;11.79;10.86;5.27;3.36;10.32;9.89;9.86;9.86;9.78;14.73;12.1;15.5;8.01;11.51;8.68;9.51;10.88;11.01;11.57;7.1;10.08;12.95;10.41;9.62;12.12;7.87;12.11;7.86;14.5;11.84;7.69;7.5;11.1;8.63;12.46;11.78;15.36;14.64;11.28;12.69;33.94;13.59;12.75;13.34;15.02;20.37;16.77;19.43;12.01;20.68;14.74;10.36;7.17;11.08;10.07;9.88;7.99;8.76;6.89;8.83;8.07;5.33;10.78;4.87;9.5;10.78;12.74;14.2;9.88;11.72;12.27;11.87;12.32;10.71;11.26;14.39;11.52;10.13;10.56;6.97;5.32;9.31;13.76;7.39;4.94;9.62;4.54;6.87;6.72;7.47;4.52;5.52;8.68;4.51;4.38;4.17;4.66;5.23;5.07;7.5;6.17;6.98;4.88;8.05;6.51;4.13;9.73;6.4;10.64;8.06;11.07;7.31;8.69;9.77;8.49;11.06;16.67;16.79;16.81;18.56;16.86;11.78;12.93;16.22;11.99;14.95;15.04;18.66;14.97;16.2;13.28;19.13;15.81;12.74;12.32;11.94;9.94;11.05;5.58;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;9;12;12;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;15;15;13;13;12;9;12;10 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;14;14;12;12;11;8;11;9 8;8;12;14;7;6;8;11;4;8;11;11;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;14;14;12;12;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECP_E:LEU.14-.;5ECP_E:ASP.15-.;5ECP_E:TYR.16-.;5ECP_E:TRP.17-.;5ECP_E:PRO.18-.;5ECP_E:SER.19-.;5ECP_E:MET.20-.;5ECP_E:PHE.21-.;5ECP_E:GLY.22-.;5ECP_E:MET.23-.;5ECP_E:ARG.24-.;5ECP_E:ARG.26-.;5ECP_E:GLU.41-.;5ECP_E:ASP.42-.;5ECP_E:PHE.43-.;5ECP_E:SER.44-.;5ECP_E:LYS.46-.;5ECP_E:LEU.50-.;5ECP_E:ASN.54-.;5ECP_E:HIS.57-.;5ECP_E:LYS.58-.;5ECP_E:LYS.59-.;5ECP_E:ILE.60-.;5ECP_E:PRO.61-.;5ECP_E:VAL.62-.;5ECP_E:CYS.71-.;5ECP_E:GLU.72-.;5ECP_E:SER.73-.;5ECP_E:LEU.74-.;5ECP_E:ASN.75-.;5ECP_E:VAL.76-.;5ECP_E:ASP.109-.;5ECP_E:TRP.120-.;5ECP_E:TRP.169-.;5ECP_E:TYR.214-.;5ECP_E:TYR.218-.;5ECP_F:PHE.103-.;5ECP_F:ASP.106-.;5ECP_F:PHE.107-.;5ECP_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 11.95;20.51;18.89;18.82;22.05;16.96;21.23;17.93;14.92;11.96;13.22;10.52;6.49;11.32;10.58;20.28;17.47;10.85;12.9;7.9 11.949999809265137;20.510000228881836;18.889999389648438;18.81999969482422;22.049999237060547;16.959999084472656;21.23000144958496;17.93000030517578;14.920000076293945;11.960000038146973;13.220000267028809;10.520000457763672;6.490000247955322;11.320000648498535;10.579999923706055;20.280000686645508;17.469999313354492;10.850000381469727;12.899999618530273;7.900000095367432 10.149999618530273;11.079999923706055;11.279999732971191;11.279999732971191;11.045000076293945;11.380000114440918;11.4399995803833;11.320000648498535;11.165000438690186;11.010000228881836;10.850000381469727;10.630000114440918;10.545000076293945;10.775000095367432;11.039999961853027;10.630000114440918;10.180000305175781;10.320000648498535;10.539999961853027;10.520000457763672 False 20.0 20.0 0.0 0.6485559940338135 7.648187160491943 2.25 0.2077 0.1846 60.75 2.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 6.92 17707.0 3.168410898046298 11.489226878042809 11.4399995803833 2.25001563827 2.25 1.992 5ECP True 0.0231 False True 5ECP_GSH_O 5ecp 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.25001563827 5ecp__2__1.E__1.O 5ecp 2 artifact 18 11 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.O E 6 5ecp__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 37.26495;31.538549999999997;185.38505000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 11 1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_72_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_72_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.E_24_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_58_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_58_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.E_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U E 7 1.E_73_63;1.E_24_14;1.E_58_48;1.E_60_50;1.E_72_62;1.E_74_64 1.E_16_6;1.E_19_9;1.E_20_10;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96;1.F_110_100 15.0 1.65 18.0 2.65 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.46'] ['36.26'] ['0.10'] ['3.81'] ['155.49'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3', 'O31,C3'] ['1901', '6970', '34', '1637', '9832'] ['1.34', '1.45', '1.53', '1.33', '1.22'] ['0.02', '0.02', '0.01', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.35', '-2.33', '-2.00', '3.67', '2.39'] ['1.39', '1.41', '1.50', '1.41', '1.30'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '372', '471', '3342', '34', '34'] ['113.84', '113.04', '115.83', '111.16', '111.28', '114.19'] ['2.33', '2.23', '1.73', '2.72', '1.43', '1.12'] ['1.25', '0.21', '0.04', '0.03', '0.47', '8.37'] ['-2.29', '3.16', '-3.56', '-2.36', '-2.01', '-10.21'] ['108.49', '120.09', '109.65', '104.73', '108.42', '102.72'] ['HA32', 'HA32', 'O31'] ['2.32', '2.49', '2.19'] ['0.65', '0.47', '0.50'] ['380', '1230', '1049'] Pass GSH -970496 9 5ECP__P__GSH 0.903 0.186 17.54 1.0 20.0 1.0 F 301.0 P 6.0 . True 0.138;0.114;0.14;0.175;0.119;0.151;0.17;0.098;0.152;0.154;0.102;0.171;0.212;0.095;0.187;0.198;0.142;0.09;0.205;0.132;0.119;0.162;0.126;0.167;0.145;0.178;0.183;0.213;0.174;0.161;0.179;0.198;0.144;0.151;0.167;0.201;0.172 -0.116;-0.841;0.137;0.756;-0.261;0.287;0.636;-0.499;-0.152;0.418;-0.901;0.376;1.428;-0.658;0.134;0.959;-0.011;-0.777;0.374;-0.601;-0.491;0.535;-0.259;0.511;0.564;0.104;0.797;1.236;0.483;0.398;0.496;1.125;0.145;0.452;0.78;1.328;0.762 0.954;0.924;0.928;0.889;0.925;0.946;0.902;0.968;0.923;0.926;0.958;0.891;0.902;0.966;0.833;0.833;0.905;0.953;0.861;0.938;0.941;0.891;0.93;0.906;0.963;0.911;0.846;0.915;0.913;0.908;0.852;0.898;0.909;0.887;0.896;0.831;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.66;6.97;11.14;10.31;10.75;9.72;8.69;6.6;8.73;8.04;6.21;5.9;6.88;5.13;4.91;2.01;3.22;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.96;6.12;2.1;5.84;4.23;9.7;2.51;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;8;7;9;12;5;12;6;10;9;12;7;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;8;12;15;15;13;13 8;9;12;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;7;11;14;14;12;12 8;9;12;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;7;11;14;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECP_E:ASP.106-.;5ECP_E:LYS.110-.;5ECP_F:TYR.16-.;5ECP_F:PRO.18-.;5ECP_F:SER.19-.;5ECP_F:MET.20-.;5ECP_F:PHE.21-.;5ECP_F:GLY.22-.;5ECP_F:ARG.24-.;5ECP_F:ALA.25-.;5ECP_F:GLU.41-.;5ECP_F:ASP.42-.;5ECP_F:PHE.43-.;5ECP_F:SER.44-.;5ECP_F:LYS.46-.;5ECP_F:LEU.50-.;5ECP_F:ASN.54-.;5ECP_F:HIS.57-.;5ECP_F:LYS.58-.;5ECP_F:LYS.59-.;5ECP_F:ILE.60-.;5ECP_F:PRO.61-.;5ECP_F:VAL.62-.;5ECP_F:VAL.70-.;5ECP_F:CYS.71-.;5ECP_F:GLU.72-.;5ECP_F:SER.73-.;5ECP_F:LEU.74-.;5ECP_F:ASN.75-.;5ECP_F:VAL.76-.;5ECP_F:ASP.109-.;5ECP_F:THR.113-.;5ECP_F:PHE.117-.;5ECP_F:TRP.120-.;5ECP_F:TRP.169-.;5ECP_F:TYR.214-.;5ECP_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False P . 6.0 20.0 20.0 0.0 False 10.99;18.47;17.63;16.97;19.16;14.46;15.24;16.76;23.53;21.25;20.2;16.73;14.46;15.13;25.55;22.9;19.87;14.35;9.67;17.51 10.989999771118164;18.469999313354492;17.630001068115234;16.969999313354492;19.15999984741211;14.460000038146973;15.239999771118164;16.760000228881836;23.530000686645508;21.25;20.200000762939453;16.73000144958496;14.460000038146973;15.130000114440918;25.549999237060547;22.899999618530273;19.869998931884766;14.350000381469727;9.670000076293945;17.510000228881836 3.930000066757202;3.6599998474121094;3.8949999809265137;3.7799999713897705;3.879999876022339;3.6599998474121094;3.8949999809265137;5.159999847412109;10.329999923706055;4.495000123977661;4.495000123977661;4.615000009536743;4.315000057220459;4.170000076293945;4.639999866485596;7.350000381469727;4.590000152587891;3.930000066757202;3.784999966621399;4.25 False 20.0 20.0 0.0 0.7077329158782959 7.648187160491943 2.25 0.2077 0.1846 60.75 2.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.12 6.92 17707.0 3.168410898046298 11.489226878042809 11.4399995803833 2.25001563827 2.25 1.992 5ECP True 0.0231 False True 5ECP_GSH_P 5ecp 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 2.25001563827 5ecp__2__1.F__1.P 5ecp 2 artifact 21 3 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P F 6 5ecp__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 57.7608;18.514400000000002;186.9844 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 21 3 1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_21_type:hydrophobic_contacts;1.F_59_type:hydrophobic_contacts 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.V F 7 1.F_21_11;1.F_73_63;1.F_59_49 1.E_110_100;1.F_16_6;1.F_18_8;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_46_36;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_214_204;1.F_218_208 15.0 1.54 18.0 3.36 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '117', '116', '285', '285'] ['61.20', '74.35', '54.74', '77.77', '78.57'] ['26.48', '8.98', '8.11', '11.17', '11.57'] ['2.19', '30.19', '39.65', '2.35', '0.61'] ['0.54', '0.00', '0.00', '0.70', '0.70'] ['-144.72', '-139.94', '109.80', '90.11', '-88.76'] ['CA2,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['6970', '34', '1637', '136'] ['1.45', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01'] ['-3.48', '-2.18', '2.99', '-2.17'] ['1.38', '1.50', '1.40', '1.77'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['29', '372', '2669', '471', '3342', '34', '34'] ['113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '114.19'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '1.12'] ['1.45', '0.05', '0.10', '0.57', '0.04', '3.25', '12.46'] ['-2.38', '2.79', '2.98', '-3.07', '-2.92', '-3.96', '-13.85'] ['108.28', '119.26', '127.46', '110.50', '103.20', '105.64', '98.63'] Pass GSH -970513 26 5ECQ__J__GSH 0.993 0.07 2.56 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.067;0.078;0.074;0.069;0.074;0.053;0.065;0.078;0.066;0.069;0.065;0.085;0.08;0.082;0.088;0.087;0.09;0.069;0.094;0.079;0.108;0.061;0.092;0.082;0.108;0.082;0.09;0.073;0.073;0.105;0.086;0.089;0.097;0.093;0.061;0.071 -0.588;-0.315;-0.427;-0.577;-0.457;-0.713;-0.663;-0.629;-0.527;-0.859;-0.68;-0.148;-0.312;-0.754;-0.243;-0.168;-0.629;-0.958;-0.086;-0.295;0.366;-0.576;-0.52;-0.273;0.28;-0.338;-0.104;-0.545;-0.409;0.412;-0.003;-0.036;0.225;0.117;-0.747;-0.926 0.982;0.986;0.984;0.986;0.979;0.992;0.989;0.98;0.984;0.982;0.988;0.979;0.979;0.98;0.975;0.975;0.989;0.986;0.974;0.981;0.977;0.994;0.985;0.993;0.967;0.981;0.975;0.985;0.982;0.968;0.975;0.986;0.977;0.976;0.989;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;3.6;2.34;2.57;2.56;3.54;3.93;3.32;2.39;3.31;3.8;3.51;7.85;3.75;3.21;2.12;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;9;12;5;9;12;6;10;9;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;12;13;13;9;10 12;7;6;8;11;4;8;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 12;7;6;8;11;4;8;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECQ_B:TYR.16-.;5ECQ_B:PRO.18-.;5ECQ_B:SER.19-.;5ECQ_B:MET.20-.;5ECQ_B:PHE.21-.;5ECQ_B:GLY.22-.;5ECQ_B:MET.23-.;5ECQ_B:ARG.24-.;5ECQ_B:ALA.25-.;5ECQ_B:GLU.41-.;5ECQ_B:ASP.42-.;5ECQ_B:PHE.43-.;5ECQ_B:SER.44-.;5ECQ_B:LYS.46-.;5ECQ_B:LEU.50-.;5ECQ_B:HIS.57-.;5ECQ_B:LYS.58-.;5ECQ_B:LYS.59-.;5ECQ_B:ILE.60-.;5ECQ_B:PRO.61-.;5ECQ_B:VAL.62-.;5ECQ_B:CYS.71-.;5ECQ_B:GLU.72-.;5ECQ_B:SER.73-.;5ECQ_B:LEU.74-.;5ECQ_B:ASN.75-.;5ECQ_B:VAL.76-.;5ECQ_B:ASP.109-.;5ECQ_B:THR.113-.;5ECQ_B:PHE.117-.;5ECQ_B:TRP.120-.;5ECQ_B:PHE.166-.;5ECQ_B:TYR.214-.;5ECQ_B:TYR.218-.;5ECQ_C:ASP.106-.;5ECQ_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 2.0;2.0;2.0;3.18;2.0;2.1;4.23;2.0;2.0;2.0;3.8;2.24;2.0;5.05;2.17;2.0;3.46;2.11;2.85;2.02 2.0;2.0;2.0;3.179999828338623;2.0;2.0999999046325684;4.230000019073486;2.0;2.0;2.0;3.799999952316284;2.240000009536743;2.0;5.050000190734863;2.169999837875366;2.0;3.4600000381469727;2.109999895095825;2.8499999046325684;2.0199999809265137 3.3299999237060547;3.0999999046325684;3.259999990463257;3.4700000286102295;3.169999837875366;3.059999942779541;2.8499999046325684;2.740000009536743;2.3399999141693115;2.5899999141693115;2.6649999618530273;2.509999990463257;2.240000009536743;2.8499999046325684;3.1449999809265137;2.240000009536743;2.200000047683716;2.169999837875366;2.440000057220459;2.4000000953674316 False 20.0 20.0 0.0 0.6771233081817627 8.388760805130005 1.66 0.2342 0.2277 57.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.83 0.1 17969.0 2.821924499759295 4.099317720692798 3.470000028610229 1.66 1.66 ? 5ECQ True 0.0064999999999999 False True 5ECQ_GSH_J 5ecq 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.66 5ecq__1__1.B__1.J 5ecq 1 artifact 18 6 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J B 6 5ecq__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -17.76935;29.2899;102.98314999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 18 6 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_43_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R B 7 1.B_73_63;1.B_60_50;1.B_43_33;1.B_21_11 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.B_218_208 15.0 1.66 18.0 2.72 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['47.71', '65.18', '45.23'] ['6.80', '16.20', '18.57'] ['31.36', '32.12', '0.43'] ['0.00', '0.00', '4.74'] ['-111.86', '133.09', '-133.14'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.66', '-2.90', '-2.43', '3.13'] ['1.39', '1.39', '1.50', '1.40'] ['O11,C1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '372', '471', '34', '34', '241'] ['122.14', '113.04', '115.83', '111.28', '114.19', '113.06'] ['3.53', '2.23', '1.73', '1.43', '1.12', '3.08'] ['0.17', '0.03', '0.02', '2.57', '8.67', '0.30'] ['-2.38', '2.30', '-2.26', '-3.48', '-10.47', '-3.20'] ['113.73', '118.17', '111.91', '106.32', '102.42', '103.20'] Pass GSH -970514 27 5ECQ__K__GSH 0.981 0.091 4.87 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.094;0.076;0.077;0.084;0.069;0.078;0.07;0.088;0.077;0.089;0.074;0.115;0.093;0.088;0.077;0.083;0.081;0.078;0.084;0.103;0.088;0.074;0.078;0.067;0.075;0.071;0.07;0.069;0.071;0.071;0.079;0.088;0.082 0.104;-0.495;-0.478;-0.127;-0.498;-0.35;-0.556;-0.064;-0.244;-0.446;-0.529;0.692;-0.062;-0.66;-0.531;-0.32;-0.28;-0.817;-0.723;0.155;-0.112;-0.522;-0.079;-0.888;-0.408;-0.688;-0.552;-0.612;-0.926;-0.452;-0.213;0.057;-0.182 0.973;0.981;0.983;0.979;0.987;0.982;0.991;0.979;0.979;0.979;0.986;0.967;0.976;0.979;0.981;0.984;0.981;0.983;0.978;0.972;0.974;0.985;0.992;0.988;0.987;0.985;0.985;0.983;0.983;0.988;0.981;0.981;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;3.26;2.5;5.31;3.6;7.1;2.88;6.62;3.65;5.78;4.3;2.37;3.72;3.48;3.21;3.43;3.04;3.82;2.65;2.75;7.99;3.85;2.52;2.46;2.0;3.61;4.45;2.57;3.19;2.42;2.4;2.74;2.55;2.09;3.05;2.93;3.47;5.77;4.97;2.77;2.0;2.14;2.56;3.22;3.22;4.47;3.09;3.51;5.02;3.63;3.93;4.36;3.68;2.5;3.04;4.31;8.13;3.58;2.6;4.23;4.36;2.01;2.0;2.0;2.0;2.0;2.0;2.0;3.62;3.45;3.25;4.38;4.91;3.14;2.95;10.46;7.01;2.54;3.72;5.36;3.0;6.76;4.76;7.44;3.04;2.72;2.41;4.33;2.0;3.28;2.65;2.49;3.46;2.17;2.46;2.45;2.84;2.0;2.0;2.51;2.84;2.94;2.0;2.86;2.0;2.28;2.01;4.44;2.0;2.28;2.43;2.0;4.96;3.86;2.27;2.0;2.89;3.64;3.1;3.89;3.33;10.65;5.12;2.09;5.75;3.82;2.25;5.11;5.59;5.97;4.05;2.83;2.91;2.02;2.02;3.53;3.68;3.31;5.44;3.14;6.52;4.57;3.81;3.54;2.7;2.23;4.7;2.73;3.39;4.06;2.06;4.13;3.74;2.52;2.39;2.0;3.04;2.69;2.34;3.1;3.45;2.0;2.78;3.85;2.86;5.54;2.0;2.01;5.37;2.6;3.86;9.42;2.17;3.93;2.67;3.68;3.73;2.56;2.51;2.91;2.27;2.86;2.35;2.36;2.71;5.9;7.28;2.0;4.41;8.3;3.52;4.17;2.88;2.96;2.22;2.0;2.54;2.95;4.08;2.29;2.0;2.8;4.93;2.0;2.9;2.1;2.0;2.57;2.0;2.0;2.51;2.73;5.51;3.31;3.8;3.51;7.85;3.75;3.21;2.12;2.0;2.0;6.84;3.44;3.31;2.75;2.0;2.54;2.7;7.19;2.31;3.58;2.52;5.52;4.29;3.13;4.13;3.76;4.02;3.01;5.55;3.3;2.48;2.31;3.53;2.56;7.37;3.3;2.65;4.63;5.69;2.54;2.29;4.21;2.02;6.66;3.47;3.29;3.26;2.82;2.64;3.29;5.98;3.27;2.92;7.41;3.95;3.7;3.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;13;8;7;9;12;5;12;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;9;10;8;15;15;13 11;8;8;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;9;7;14;14;12 11;8;8;12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;9;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECQ_B:PHE.103-.;5ECQ_B:ASP.106-.;5ECQ_C:ASP.15-.;5ECQ_C:TYR.16-.;5ECQ_C:PRO.18-.;5ECQ_C:SER.19-.;5ECQ_C:MET.20-.;5ECQ_C:PHE.21-.;5ECQ_C:GLY.22-.;5ECQ_C:ARG.24-.;5ECQ_C:ASP.42-.;5ECQ_C:PHE.43-.;5ECQ_C:SER.44-.;5ECQ_C:LYS.46-.;5ECQ_C:LEU.50-.;5ECQ_C:ASN.54-.;5ECQ_C:HIS.57-.;5ECQ_C:LYS.58-.;5ECQ_C:LYS.59-.;5ECQ_C:ILE.60-.;5ECQ_C:PRO.61-.;5ECQ_C:VAL.62-.;5ECQ_C:CYS.71-.;5ECQ_C:GLU.72-.;5ECQ_C:SER.73-.;5ECQ_C:LEU.74-.;5ECQ_C:ASN.75-.;5ECQ_C:ASP.109-.;5ECQ_C:LYS.110-.;5ECQ_C:THR.113-.;5ECQ_C:TRP.120-.;5ECQ_C:TRP.169-.;5ECQ_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 5.18;4.36;5.44;7.78;3.32;2.0;3.87;2.69;9.79;4.66;3.28;3.26;2.43;3.45;20.66;3.62;3.1;2.98;2.69;2.77 5.179999828338623;4.360000133514404;5.440000057220459;7.779999732971191;3.319999933242798;2.0;3.869999885559082;2.68999981880188;9.789999961853027;4.659999847412109;3.2799999713897705;3.259999990463257;2.430000066757202;3.450000047683716;20.65999984741211;3.619999885559082;3.0999999046325684;2.9800000190734863;2.68999981880188;2.7699999809265137 3.0799999237060547;3.2200000286102295;3.09499990940094;3.1399998664855957;3.0399999618530273;3.240000009536743;3.1399998664855957;3.3499999046325684;3.319999933242798;3.2200000286102295;3.309999942779541;3.3899998664855957;3.3899998664855957;3.240000009536743;3.299999952316284;3.259999990463257;3.2100000381469727;3.119999885559082;3.1499998569488525;3.2300000190734863 False 20.0 20.0 0.0 0.6445660591125488 8.388760805130005 1.66 0.2342 0.2277 57.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.83 0.1 17969.0 2.821924499759295 4.099317720692798 3.470000028610229 1.66 1.66 ? 5ECQ True 0.0064999999999999 False True 5ECQ_GSH_K 5ecq 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.66 5ecq__1__1.C__1.K 5ecq 1 artifact 16 4 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.K C 6 5ecq__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 2.4175;15.868300000000001;104.8973 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 16 4 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S C 7 1.C_73_63;1.C_60_50;1.C_59_49 1.B_106_96;1.C_16_6;1.C_19_9;1.C_20_10;1.C_21_11;1.C_24_14;1.C_43_33;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.57 18.0 2.67 23.0 ['O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '42', '47', '367', '117', '116', '285', '285'] ['117.49', '58.70', '83.77', '58.97', '25.71', '74.92', '106.60', '106.34'] ['48.41', '18.03', '50.12', '19.82', '11.69', '35.03', '38.90', '39.12'] ['0.11', '22.49', '36.16', '8.74', '8.17', '10.40', '5.89', '5.36'] ['4.14', '0.00', '0.00', '0.54', '1.71', '0.00', '0.70', '1.05'] ['-27.13', '135.70', '11.87', '137.22', '-88.68', '154.81', '-135.93', '44.68'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['2.84', '-2.66', '-2.63', '3.17'] ['1.40', '1.40', '1.50', '1.40'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '471', '34', '85', '34'] ['113.04', '115.83', '111.28', '109.76', '114.19'] ['2.23', '1.73', '1.43', '2.06', '1.12'] ['0.35', '0.29', '4.49', '0.70', '7.53'] ['3.41', '-3.23', '-4.83', '-2.71', '-9.46'] ['120.65', '110.23', '104.40', '104.17', '103.56'] ['HA31', 'O11', 'HG12'] ['1.91', '2.03', '2.03'] ['0.51', '0.47', '0.47'] ['860', '1143', '1143'] Pass GSH -970515 28 5ECQ__O__GSH 0.989 0.075 2.94 1.0 20.0 1.0 E 301.0 O 6.0 . True 0.094;0.103;0.083;0.088;0.08;0.072;0.071;0.071;0.074;0.068;0.06;0.07;0.081;0.091;0.068;0.076;0.099;0.107;0.065;0.074;0.082;0.073;0.074;0.082;0.099;0.073;0.059;0.083;0.117;0.097;0.076;0.105;0.062;0.061;0.07;0.095;0.094;0.063;0.071 -0.086;-0.042;-0.154;0.057;-0.274;-0.465;-0.534;-0.541;-0.303;-0.795;-0.662;-0.762;-0.682;-0.243;-0.625;-0.388;-0.034;-0.363;-0.846;-0.48;-0.261;-0.895;-0.879;-0.406;0.112;-0.548;-0.635;-0.652;0.4;-0.008;-0.445;0.287;-0.73;-0.67;-0.482;0.171;0.144;-0.713;-0.926 0.974;0.975;0.98;0.978;0.982;0.988;0.989;0.982;0.983;0.987;0.988;0.985;0.98;0.984;0.986;0.983;0.971;0.969;0.987;0.985;0.983;0.986;0.984;0.979;0.974;0.986;0.994;0.982;0.981;0.98;0.981;0.979;0.99;0.99;0.987;0.98;0.981;0.988;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;2.64;2.17;2.88;11.36;5.05;5.73;3.69;6.03;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;2.49;3.94;3.05;5.87;2.0;2.01;3.76;2.96;3.47;4.66;3.01;10.14;2.41;3.4;3.26;2.0;2.51 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5ECQ_E:LEU.14-.;5ECQ_E:ASP.15-.;5ECQ_E:TYR.16-.;5ECQ_E:TRP.17-.;5ECQ_E:PRO.18-.;5ECQ_E:SER.19-.;5ECQ_E:MET.20-.;5ECQ_E:PHE.21-.;5ECQ_E:GLY.22-.;5ECQ_E:ARG.24-.;5ECQ_E:ALA.25-.;5ECQ_E:ARG.26-.;5ECQ_E:GLU.41-.;5ECQ_E:ASP.42-.;5ECQ_E:PHE.43-.;5ECQ_E:SER.44-.;5ECQ_E:ASN.45-.;5ECQ_E:LYS.46-.;5ECQ_E:LEU.50-.;5ECQ_E:ASN.54-.;5ECQ_E:HIS.57-.;5ECQ_E:LYS.58-.;5ECQ_E:LYS.59-.;5ECQ_E:ILE.60-.;5ECQ_E:PRO.61-.;5ECQ_E:VAL.62-.;5ECQ_E:CYS.71-.;5ECQ_E:GLU.72-.;5ECQ_E:SER.73-.;5ECQ_E:LEU.74-.;5ECQ_E:ASN.75-.;5ECQ_E:VAL.76-.;5ECQ_E:ASP.109-.;5ECQ_E:THR.113-.;5ECQ_E:TRP.169-.;5ECQ_E:TYR.214-.;5ECQ_E:TYR.218-.;5ECQ_F:ASP.106-.;5ECQ_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 2.0;2.26;2.93;2.0;3.72;2.0;2.54;2.17;2.79;4.56;4.56;2.6;3.4;2.77;5.95;3.21;2.71;2.34;2.0;2.27 2.0;2.259999990463257;2.930000066757202;2.0;3.7200000286102295;2.0;2.5399999618530273;2.169999837875366;2.7899999618530273;4.559999942779541;4.559999942779541;2.5999999046325684;3.4000000953674316;2.7699999809265137;5.950000286102295;3.2100000381469727;2.7100000381469727;2.3399999141693115;2.0;2.2699999809265137 3.2149999141693115;3.059999942779541;3.2100000381469727;3.334999918937683;3.059999942779541;3.0999999046325684;3.059999942779541;2.930000066757202;2.930000066757202;2.930000066757202;2.7899999618530273;2.559999942779541;2.5799999237060547;3.059999942779541;3.169999837875366;2.509999990463257;2.3399999141693115;2.5;2.490000009536743;2.4700000286102295 False 20.0 20.0 0.0 0.714576005935669 8.388760805130005 1.66 0.2342 0.2277 57.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.83 0.1 17969.0 2.821924499759295 4.099317720692798 3.470000028610229 1.66 1.66 ? 5ECQ True 0.0064999999999999 False True 5ECQ_GSH_O 5ecq 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.66 5ecq__2__1.E__1.O 5ecq 2 artifact 18 6 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.O E 6 5ecq__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -3.9548499999999995;19.714499999999997;200.19385 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 18 6 1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_21_type:hydrophobic_contacts;1.E_21_type:hydrophobic_contacts;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U E 7 1.E_73_63;1.E_60_50;1.E_59_49;1.E_21_11 1.E_16_6;1.E_18_8;1.E_19_9;1.E_20_10;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_46_36;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99 15.0 1.64 18.0 2.91 23.0 ['C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['47', '117', '116'] ['57.01', '53.45', '64.08'] ['50.12', '6.35', '14.17'] ['9.40', '37.41', '34.59'] ['2.13', '0.00', '0.00'] ['38.63', '-117.92', '130.63'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.54', '-2.88', '-2.49', '3.04'] ['1.39', '1.39', '1.50', '1.40'] ['O11,C1,CA1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '29', '372', '2669', '471', '3342', '34', '34', '241'] ['122.14', '113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '114.19', '113.06'] ['3.53', '2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '1.12', '3.08'] ['0.08', '0.57', '0.28', '0.01', '0.08', '0.07', '1.98', '9.70', '1.32'] ['-2.61', '-2.00', '3.13', '2.03', '-2.72', '-2.58', '-3.07', '-11.39', '-2.26'] ['112.93', '109.17', '120.02', '125.73', '111.11', '104.13', '106.91', '101.39', '106.08'] ['N2', 'HA31', 'O2', 'HB22', 'OE1'] ['2.29', '1.87', '2.20', '1.84', '2.21'] ['0.58', '0.56', '0.46', '0.42', '0.41'] ['551', '645', '1209', '1591', '1776'] Pass GSH -970516 29 5ECQ__P__GSH 0.985 0.068 5.08 1.0 20.0 1.0 F 301.0 P 6.0 . True 0.09;0.078;0.087;0.087;0.09;0.061;0.085;0.079;0.077;0.064;0.075;0.087;0.073;0.073;0.098;0.099;0.062;0.086;0.075;0.069;0.086;0.085;0.087;0.086;0.071;0.064;0.07;0.081;0.096;0.064;0.072;0.066;0.084;0.094;0.09 -0.008;-0.461;-0.092;-0.676;-0.191;-0.747;-0.1;-0.295;-0.369;-0.685;-0.429;-0.049;-0.712;-0.8;0.216;-0.488;-0.924;-0.266;-0.392;-0.958;-0.692;-0.326;-0.132;-0.209;-0.601;-0.488;-0.844;-0.292;-0.034;-0.659;-0.574;-0.663;-0.063;0.144;0.035 0.975;0.977;0.979;0.977;0.981;0.992;0.985;0.981;0.983;0.991;0.981;0.98;0.985;0.986;0.982;0.985;0.99;0.98;0.985;0.987;0.978;0.979;0.976;0.985;0.988;0.995;0.987;0.98;0.972;0.988;0.989;0.988;0.983;0.973;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0;6.68;3.16;2.0;3.67;3.67;2.93;2.1;4.4;7.23;5.89;2.26;2.0;2.58;2.15;2.88;2.79;2.0;2.64;2.39;2.0;2.0;3.47;2.74;2.34;2.0;2.12;3.5;2.62;2.78;3.71;5.35;4.23;3.18;4.12;2.32;4.96;2.79;3.28;5.33;3.19;5.95;2.21;2.64;2.44;4.87;2.0;2.05;2.74;3.72;3.08;3.32;4.43;10.55;6.51;2.14;5.32;4.0;3.63;2.65;4.13;2.95;4.07;3.33;2.92;4.19;3.4;3.35;8.65;2.79;3.35;6.43;2.51;3.69;3.8;4.26;2.68;2.93;3.32;3.89;2.54;5.02;2.55;2.36;3.26;2.0;2.0;2.0;5.5;2.0;2.11;2.0;2.31;2.98;2.25;2.29;4.36;2.0;2.0;2.0;2.2;2.0;2.12;2.3;3.0;2.68;2.14;4.71;2.0;7.55;2.51;2.0;6.36;5.19;2.25;2.65;6.22;3.48;2.91;4.65;2.87;2.43;2.0;3.01;3.44;3.11;2.14;12.0;2.97;3.27;3.61;4.01;2.01;2.69;2.36;2.0;2.0;2.11;2.0;2.0;4.95;3.03;2.72;2.0;6.85;3.27;3.63;2.0;3.61;2.68;3.68;2.44;3.18;3.72;6.32;3.56;3.1;2.0;3.6;2.87;4.57;2.0;2.93;3.44;2.21;2.88;3.77;3.21;3.19;3.07;2.75;3.62;4.41;2.95;2.29;4.05;3.51;2.95;2.0;6.13;3.05;2.01;5.53;2.07;2.53;2.23;2.64;4.57;3.85;3.21;2.0;2.7;2.0;3.64;3.16;2.6;5.78;2.0;2.95;3.43;2.42;2.57;3.1;2.84;2.0;2.54;4.68;2.47;3.01;3.94;4.88;2.26;2.0;2.49;2.72;4.83;2.59;2.52;2.0;4.24;2.94;4.43;3.72;3.22;2.67;3.82;2.4;2.0;5.98;2.0;5.07;4.71;3.91;7.21;2.67;2.6;3.5;3.61;2.24;3.57;2.4;2.17;2.14;4.07;5.08;5.68;4.26;2.53;3.2;5.08;3.62;3.24;5.14;5.0;3.92;6.11;4.94;4.29;4.1;2.87;4.33;2.5;11.87;5.07;2.3;4.02;3.35;2.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;10;9;9;13;8;7;9;12;5;12;10;12;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;15;13;13 11;8;11;9;8;8;12;7;6;8;11;4;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;14;12;12 11;8;11;9;8;8;12;7;6;8;11;4;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECQ_E:PHE.103-.;5ECQ_E:ASP.106-.;5ECQ_E:PHE.107-.;5ECQ_E:LYS.110-.;5ECQ_F:LEU.14-.;5ECQ_F:ASP.15-.;5ECQ_F:TYR.16-.;5ECQ_F:PRO.18-.;5ECQ_F:SER.19-.;5ECQ_F:MET.20-.;5ECQ_F:PHE.21-.;5ECQ_F:GLY.22-.;5ECQ_F:ARG.24-.;5ECQ_F:GLU.41-.;5ECQ_F:PHE.43-.;5ECQ_F:LYS.46-.;5ECQ_F:LEU.50-.;5ECQ_F:ASN.54-.;5ECQ_F:HIS.57-.;5ECQ_F:LYS.58-.;5ECQ_F:LYS.59-.;5ECQ_F:ILE.60-.;5ECQ_F:PRO.61-.;5ECQ_F:VAL.62-.;5ECQ_F:VAL.70-.;5ECQ_F:CYS.71-.;5ECQ_F:GLU.72-.;5ECQ_F:SER.73-.;5ECQ_F:LEU.74-.;5ECQ_F:ASN.75-.;5ECQ_F:VAL.76-.;5ECQ_F:ASP.109-.;5ECQ_F:TRP.169-.;5ECQ_F:TYR.214-.;5ECQ_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False P . 6.0 20.0 20.0 0.0 False 2.85;3.38;5.3;2.14;6.72;3.59;5.68;4.31;9.7;7.29;5.25;4.75;2.75;3.49;19.66;3.33;3.41;3.12;2.53;2.33 2.8499999046325684;3.379999876022339;5.300000190734863;2.1399998664855957;6.71999979019165;3.5899999141693115;5.679999828338623;4.310000419616699;9.699999809265137;7.289999961853027;5.25;4.75;2.75;3.490000009536743;19.65999984741211;3.3299999237060547;3.4100000858306885;3.119999885559082;2.5299999713897705;2.3299999237060547 3.0749999284744263;3.1349998712539673;3.1599998474121094;3.1999999284744263;3.1599998474121094;3.1399998664855957;3.1399998664855957;3.1499998569488525;3.0649999380111694;3.1149998903274536;3.0799999237060547;2.9950000047683716;2.869999885559082;3.0549999475479126;3.119999885559082;2.9800000190734863;2.715000033378601;2.7200000286102295;2.6999999284744263;2.75 False 20.0 20.0 0.0 0.6440339088439941 8.388760805130005 1.66 0.2342 0.2277 57.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.83 0.1 17969.0 2.821924499759295 4.099317720692798 3.470000028610229 1.66 1.66 ? 5ECQ True 0.0064999999999999 True True 5ECQ_GSH_P 5ecq 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.66 5ecq__2__1.F__1.P 5ecq 2 artifact 19 8 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P F 6 5ecq__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 16.492549999999998;5.9887999999999995;200.9292 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 19 8 1.F_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.F_59_type:hydrophobic_contacts;1.F_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.V F 7 1.F_72_62;1.F_73_63;1.F_60_50;1.F_59_49 1.E_103_93;1.E_106_96;1.F_16_6;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99 15.0 1.57 18.0 2.75 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '47', '285', '285'] ['96.46', '103.99', '63.14', '73.74', '109.83', '110.03'] ['39.83', '37.41', '23.96', '50.12', '42.49', '43.23'] ['0.94', '0.26', '14.00', '26.13', '5.94', '2.36'] ['1.82', '3.69', '0.00', '0.00', '0.70', '1.40'] ['134.21', '-46.02', '144.18', '21.90', '-140.97', '38.95'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.58', '-3.02', '-2.60', '2.93'] ['1.39', '1.39', '1.50', '1.40'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '2669', '471', '34', '34', '241'] ['113.04', '122.02', '115.83', '111.28', '114.19', '113.06'] ['2.23', '1.83', '1.73', '1.43', '1.12', '3.08'] ['0.19', '0.02', '0.24', '2.28', '8.91', '0.70'] ['3.17', '2.26', '-2.81', '-3.27', '-10.69', '-2.88'] ['120.11', '126.16', '110.96', '106.62', '102.18', '104.20'] ['HA32', 'HA31', 'O31', 'N1', 'OE1'] ['2.43', '1.95', '2.20', '2.34', '2.20'] ['0.54', '0.49', '0.47', '0.42', '0.41'] ['762', '994', '1150', '1636', '1740'] Pass GSH -970598 111 5ECR__I__GSH 0.929 0.177 20.52 1.0 20.0 1.0 B 301.0 I 5.0 . True 0.134;0.14;0.192;0.18;0.143;0.162;0.197;0.136;0.135;0.156;0.173;0.114;0.133;0.127;0.13;0.131;0.158;0.142;0.153;0.147;0.199;0.127;0.141;0.13;0.15;0.185;0.251;0.163;0.158;0.16;0.156;0.167;0.142;0.146;0.149;0.201 0.478;1.39;2.002;1.612;1.011;2.008;2.1;0.861;0.319;0.423;2.317;0.342;0.044;0.777;0.52;0.653;0.435;0.185;1.492;1.087;2.742;1.354;0.202;0.65;1.38;1.502;4.099;0.965;0.435;1.483;2.093;2.422;1.444;1.56;0.73;1.108 0.893;0.892;0.829;0.833;0.907;0.848;0.892;0.886;0.887;0.845;0.84;0.916;0.9;0.85;0.88;0.866;0.859;0.888;0.84;0.916;0.782;0.89;0.87;0.906;0.903;0.861;0.706;0.775;0.816;0.799;0.819;0.819;0.8;0.888;0.863;0.767 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.6;10.52;15.07;13.21;11.74;7.04;8.65;8.68;11.51;9.15;8.84;6.64;9.99;7.54;6.78;7.33;8.96;9.08;8.21;7.49;11.24;7.99;7.47;9.08;6.25;6.23;8.34;13.2;7.85;8.51;12.73;5.52;7.32;9.03;10.22;10.13;13.93;12.03;13.57;21.92;15.4;7.29;7.79;8.11;7.95;12.04;10.18;14.32;11.86;18.15;12.45;16.66;7.52;8.47;9.23;11.04;10.33;12.51;11.59;14.73;7.95;8.52;19.08;10.98;9.35;8.32;14.95;12.42;10.26;12.75;9.81;7.74;7.51;20.56;14.58;8.98;8.07;7.07;14.01;8.51;9.98;14.51;10.59;16.93;10.32;11.17;11.09;18.79;8.33;8.05;12.88;12.88;18.66;16.66;17.42;9.15;6.46;7.26;6.13;8.0;8.81;8.02;10.57;6.51;5.6;9.63;5.75;4.96;4.78;5.2;9.77;9.14;7.88;8.02;12.57;11.29;9.66;6.31;7.26;7.34;6.9;12.07;9.13;8.28;11.6;8.35;6.01;8.53;11.55;15.81;7.79;5.6;5.23;4.23;3.46;5.18;9.17;6.15;6.3;8.06;6.07;7.29;6.58;4.03;3.39;8.43;10.53;10.69;9.56;10.43;8.37;10.68;7.73;6.65;10.8;14.74;7.12;7.84;15.79;10.12;12.42;7.59;7.81;8.27;9.77;7.12;7.15;7.29;10.11;13.14;20.94;12.83;14.09;15.77;8.66;17.26;20.03;22.59;13.5;9.94;12.6;20.76;10.39;10.17;11.43;9.14;8.84;9.16;9.01;8.21;5.39;13.36;17.87;13.3;13.81;12.89;14.38;10.48;11.13;8.79;7.42;14.75;8.05;7.58;10.35;12.88;16.35;14.59;16.07;15.87;15.28;12.33;9.28;12.87;10.64;10.11;14.81;13.81;6.82;14.46;16.29;16.24;11.52;14.53;12.03;13.89;12.9;18.49;15.65;10.48;9.05;14.14;13.91;12.02;7.4;8.77;3.0;9.81;8.87;8.83;15.29;8.6;10.65;11.43;14.78;14.25;8.97;5.73;18.42;6.01;6.25;6.07;5.49;5.15;8.0;6.48;4.28;3.82;24.52;15.68;12.8;20.35;14.73;19.54;20.75;13.58;12.46;11.36;7.84;6.81;5.64;4.65;14.03;14.41;14.69;12.83;11.1;8.7;8.09;9.72;7.71;9.67;7.17;4.12;4.69;5.86;4.99;5.31;7.04;8.07;10.44;14.73;15.17;14.22;15.63;6.13;3.69;4.43;6.34;3.64;9.35;16.04;21.98;4.41;6.21;5.75;7.11;4.37;4.61;8.38;4.99;4.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;7;9;12;5;9;12;10;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;15;13;12;9;10 8;12;7;6;8;11;4;8;11;9;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12;11;8;9 8;12;7;6;8;11;4;8;11;9;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECR_B:ASP.15-.;5ECR_B:TYR.16-.;5ECR_B:PRO.18-.;5ECR_B:SER.19-.;5ECR_B:MET.20-.;5ECR_B:PHE.21-.;5ECR_B:GLY.22-.;5ECR_B:MET.23-.;5ECR_B:ARG.24-.;5ECR_B:GLU.41-.;5ECR_B:PHE.43-.;5ECR_B:SER.44-.;5ECR_B:LYS.46-.;5ECR_B:LEU.50-.;5ECR_B:ASN.54-.;5ECR_B:HIS.57-.;5ECR_B:LYS.58-.;5ECR_B:LYS.59-.;5ECR_B:ILE.60-.;5ECR_B:PRO.61-.;5ECR_B:VAL.62-.;5ECR_B:CYS.71-.;5ECR_B:GLU.72-.;5ECR_B:SER.73-.;5ECR_B:LEU.74-.;5ECR_B:ASN.75-.;5ECR_B:VAL.76-.;5ECR_B:ASP.109-.;5ECR_B:LYS.110-.;5ECR_B:THR.113-.;5ECR_B:TRP.120-.;5ECR_B:TRP.169-.;5ECR_B:TYR.218-.;5ECR_C:PHE.103-.;5ECR_C:ASP.106-.;5ECR_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False I . 5.0 20.0 20.0 0.0 False 22.48;19.63;21.45;23.17;17.87;16.54;18.72;19.85;21.3;22.53;28.5;23.67;22.72;22.23;5.77;18.84;20.11;23.49;22.65;18.79 22.479999542236328;19.630001068115234;21.44999885559082;23.170000076293945;17.869998931884766;16.540000915527344;18.720001220703125;19.849998474121094;21.299999237060547;22.530000686645508;28.5;23.670000076293945;22.720001220703125;22.23000144958496;5.769999980926514;18.84000015258789;20.110000610351562;23.489999771118164;22.649999618530273;18.790000915527344 10.50499963760376;10.375000476837158;10.479999542236328;10.605000019073486;10.50499963760376;10.390000343322754;10.680000305175781;11.860000610351562;11.550000190734863;10.6850004196167;10.690000534057617;10.690000534057617;10.529999732971191;10.324999809265137;10.275000095367432;10.690000534057617;10.429999351501465;10.800000190734863;10.429999351501465;11.130000114440918 False 20.0 20.0 0.0 0.6422128677368164 6.255499839782715 1.72 0.2812 0.2619 64.11 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.55 38.31 17885.0 2.9230399868840604 12.379916203818508 11.380000114440918 1.72 1.72 ? 5ECR True 0.0192999999999999 False False 5ECR_GSH_I 5ecr 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecr__1__1.B__1.I 5ecr 1 artifact 17 7 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.I B 5 5ecr__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 7.418700000000001;48.34445;-7.424200000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 7 1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_59_type:hydrophobic_contacts;1.B_59_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_24_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_61_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.Q B 7 1.B_73_63;1.B_24_14;1.B_61_51;1.B_60_50;1.B_59_49 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_71_61;1.B_72_62;1.B_73_63;1.B_109_99;1.C_106_96 15.0 1.58 18.0 1.92 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '117', '116', '285', '285'] ['43.98', '76.79', '24.57', '74.29', '48.03', '47.90'] ['15.65', '50.12', '18.57', '33.80', '36.68', '36.14'] ['10.76', '29.18', '3.68', '11.80', '1.96', '3.26'] ['0.00', '0.00', '2.56', '0.00', '3.51', '2.46'] ['107.60', '-18.85', '-42.82', '-153.41', '41.66', '-138.74'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.84', '-2.60', '3.36'] ['1.40', '1.40', '1.41'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '471', '3342', '34', '34'] ['113.04', '115.83', '111.16', '111.28', '114.19'] ['2.23', '1.73', '2.72', '1.43', '1.12'] ['0.07', '0.07', '0.00', '1.05', '3.81'] ['2.25', '-2.07', '-2.69', '-2.41', '-6.15'] ['118.06', '112.25', '103.83', '107.84', '107.28'] ['O31', 'HA32', 'OE1', 'HB13'] ['2.09', '2.41', '2.21', '2.02'] ['0.71', '0.56', '0.47', '0.41'] ['263', '783', '1341', '1918'] Fail GSH -970599 112 5ECR__J__GSH 0.894 0.163 13.2 1.0 20.0 1.0 C 301.0 J 5.0 . True 0.173;0.158;0.127;0.195;0.253;0.169;0.202;0.118;0.135;0.142;0.113;0.138;0.147;0.181;0.132;0.154;0.087;0.16;0.201;0.214;0.152;0.193;0.154;0.156;0.164;0.154;0.148;0.146;0.141;0.199;0.137;0.194;0.156;0.154;0.14;0.112;0.159;0.177 1.133;0.435;0.777;1.502;4.453;2.482;2.205;0.419;0.839;1.448;0.459;0.369;1.297;0.791;0.445;1.784;-0.177;0.466;2.715;2.02;1.045;0.983;0.372;1.572;1.433;1.567;1.968;0.275;0.862;2.662;0.645;2.611;0.847;1.352;1.392;0.775;1.905;2.393 0.801;0.816;0.892;0.839;0.749;0.828;0.793;0.934;0.957;0.888;0.918;0.902;0.912;0.8;0.926;0.836;0.92;0.816;0.8;0.628;0.878;0.778;0.821;0.862;0.878;0.907;0.9;0.892;0.867;0.82;0.899;0.786;0.874;0.85;0.909;0.889;0.796;0.883 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.46;11.61;15.92;26.62;9.92;10.1;8.95;17.8;15.65;10.48;9.05;14.14;13.91;12.02;7.4;8.77;3.0;9.69;7.76;8.42;10.75;12.74;5.43;4.48;5.32;8.62;7.1;3.85;8.76;5.76;9.6;11.74;10.8;4.61;4.3;4.99;6.81;10.6;8.2;7.88;4.56;5.37;5.76;10.03;9.95;5.25;4.45;4.76;5.72;7.85;6.21;9.04;4.29;11.35;4.22;3.49;3.39;2.78;2.94;7.34;7.89;3.39;6.32;4.26;3.83;4.72;5.57;3.89;5.04;8.68;8.25;8.94;6.96;6.95;4.46;6.87;5.3;3.13;7.48;2.0;4.55;4.48;3.74;5.83;7.8;8.49;11.64;10.99;9.53;14.49;9.52;3.86;3.47;5.26;3.96;3.97;3.06;2.89;4.86;7.29;2.72;3.44;4.37;3.59;21.53;4.88;4.11;3.53;4.05;19.56;4.03;7.75;4.4;3.8;12.27;8.8;11.23;10.34;10.64;23.79;4.6;4.11;5.45;16.43;4.05;3.98;9.24;9.96;6.57;3.14;4.8;6.31;3.59;4.0;5.41;4.53;4.3;6.05;8.37;4.94;7.43;6.93;11.63;10.56;5.25;5.29;4.66;4.82;16.62;8.81;10.72;7.41;2.6;5.52;7.19;4.66;5.85;11.39;5.43;3.48;3.19;6.81;13.22;12.08;7.44;12.31;6.47;7.81;14.78;16.85;10.77;6.44;4.96;8.12;6.55;5.89;8.81;11.02;5.9;9.36;5.8;5.42;7.4;11.6;10.22;4.13;5.63;2.7;18.6;14.6;5.54;5.06;9.08;4.69;6.17;13.2;21.02;16.19;8.29;4.33;3.48;4.74;4.2;3.98;3.87;3.8;4.19;2.58;3.61;7.33;3.16;5.59;5.33;3.7;4.5;5.99;7.88;2.94;7.95;3.71;4.81;4.7;3.62;9.63;5.5;36.16;3.99;8.28;9.91;11.76;6.76;4.41;5.23;4.6;6.29;15.75;9.9;10.26;9.46;7.82;19.95;8.2;6.95;12.56;21.41;6.81;22.54;29.9;11.59;14.38;10.99;9.73;12.26;10.28;9.02;15.43;5.59;11.9;8.02;10.16;7.83;5.42;3.88;4.94;7.02;4.34;5.16;7.33;3.06;5.55;7.45;7.56;8.06;7.22;6.37;12.36;4.31;5.72;4.27;6.71;11.03;7.95;6.03;19.15;9.46;10.81;14.99;19.06;18.7;22.74;6.93;7.19;4.94;8.44;5.97;6.38;4.9;4.83;4.09;7.83;7.92;8.15;4.61;3.78;10.5;5.29;4.99;9.24;4.02;4.9;6.97;4.31;4.49;3.39;3.68;10.41;5.18;4.33;3.37;7.85;3.75;5.41;4.81;8.42;7.51;3.64;3.87;7.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;13;15;8;7;9;12;5;12;6;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;13;13 8;9;8;8;12;14;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;12;12 8;9;8;8;12;14;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECR_B:ASP.106-.;5ECR_B:LYS.110-.;5ECR_C:LEU.14-.;5ECR_C:ASP.15-.;5ECR_C:TYR.16-.;5ECR_C:TRP.17-.;5ECR_C:PRO.18-.;5ECR_C:SER.19-.;5ECR_C:MET.20-.;5ECR_C:PHE.21-.;5ECR_C:GLY.22-.;5ECR_C:ARG.24-.;5ECR_C:ALA.25-.;5ECR_C:GLU.41-.;5ECR_C:ASP.42-.;5ECR_C:PHE.43-.;5ECR_C:SER.44-.;5ECR_C:LYS.46-.;5ECR_C:LEU.50-.;5ECR_C:ASN.54-.;5ECR_C:HIS.57-.;5ECR_C:LYS.58-.;5ECR_C:LYS.59-.;5ECR_C:ILE.60-.;5ECR_C:PRO.61-.;5ECR_C:VAL.62-.;5ECR_C:CYS.71-.;5ECR_C:GLU.72-.;5ECR_C:SER.73-.;5ECR_C:LEU.74-.;5ECR_C:ASN.75-.;5ECR_C:VAL.76-.;5ECR_C:ASP.109-.;5ECR_C:THR.113-.;5ECR_C:PHE.117-.;5ECR_C:TRP.120-.;5ECR_C:TYR.214-.;5ECR_C:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False J . 5.0 20.0 20.0 0.0 False 13.15;13.15;9.71;10.24;19.5;20.38;18.88;20.22;27.12;19.09;12.3;8.94;7.55;11.83;13.16;9.57;8.98;4.68;7.35;8.3 13.15000057220459;13.15000057220459;9.710000038146973;10.239999771118164;19.5;20.3799991607666;18.8799991607666;20.220001220703125;27.1200008392334;19.09000015258789;12.300000190734863;8.9399995803833;7.550000190734863;11.829999923706055;13.160000801086426;9.569999694824219;8.979999542236328;4.679999828338623;7.350000381469727;8.300000190734863 8.279999732971191;7.800000190734863;7.550000190734863;7.800000190734863;7.330000400543213;7.450000286102295;7.800000190734863;7.350000381469727;8.025000095367432;7.4750001430511475;7.769999980926514;7.880000114440918;7.880000114440918;6.950000286102295;6.885000228881836;7.769999980926514;6.690000295639038;6.980000019073486;6.440000057220459;7.1650002002716064 False 20.0 20.0 0.0 0.6876742839813232 6.255499839782715 1.72 0.2812 0.2619 64.11 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.55 38.31 17885.0 2.9230399868840604 12.379916203818508 11.380000114440918 1.72 1.72 ? 5ECR True 0.0192999999999999 False False 5ECR_GSH_J 5ecr 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecr__1__1.C__1.J 5ecr 1 artifact 18 5 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J C 5 5ecr__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 27.780099999999997;34.787850000000006;-6.406999999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 18 5 1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_21_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R C 7 1.C_21_11;1.C_73_63;1.C_60_50;1.C_59_49 1.C_16_6;1.C_18_8;1.C_19_9;1.C_21_11;1.C_24_14;1.C_43_33;1.C_46_36;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_214_204;1.C_218_208 15.0 1.47 18.0 2.98 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '367', '117', '116', '285', '285'] ['86.61', '92.23', '58.61', '80.84', '52.69', '110.66', '110.37'] ['26.52', '25.50', '18.79', '10.63', '11.35', '43.42', '43.62'] ['18.43', '5.12', '7.54', '23.34', '35.09', '4.65', '1.82'] ['0.00', '0.30', '0.27', '0.00', '0.00', '1.05', '1.75'] ['116.72', '-63.84', '136.02', '-146.79', '105.24', '142.26', '-38.41'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.35', '-3.17', '2.72'] ['1.39', '1.39', '1.39'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['29', '372', '2669', '471', '3342', '34', '34', '655', '303'] ['113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '114.19', '121.37', '112.74'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '1.12', '2.48', '3.47'] ['3.80', '0.67', '0.00', '0.55', '0.09', '4.15', '8.12', '0.12', '0.08'] ['-3.39', '3.62', '2.75', '-4.06', '-3.16', '-4.59', '-9.99', '-2.19', '2.27'] ['105.94', '121.12', '127.05', '108.79', '102.57', '104.74', '102.97', '115.95', '120.63'] ['HA31'] ['1.81'] ['0.61'] ['540'] Fail GSH -970600 113 5ECR__N__GSH 0.882 0.137 14.35 1.0 20.0 1.0 E 301.0 N 5.0 . True 0.146;0.137;0.205;0.233;0.211;0.228;0.15;0.152;0.172;0.104;0.156;0.185;0.218;0.132;0.176;0.171;0.264;0.211;0.217;0.152;0.163;0.203;0.131;0.169;0.156;0.132;0.141;0.159;0.142;0.19;0.188;0.164 1.275;0.529;3.152;2.835;2.208;2.835;1.672;1.221;0.935;-0.343;1.84;0.858;3.16;0.555;1.493;0.638;2.094;3.043;2.51;1.514;2.406;1.115;0.669;1.877;0.984;0.445;1.644;2.183;1.444;2.793;1.384;2.064 0.845;0.889;0.836;0.765;0.552;0.635;0.793;0.771;0.843;0.939;0.87;0.85;0.741;0.858;0.825;0.699;0.691;0.559;0.729;0.904;0.808;0.779;0.861;0.796;0.836;0.861;0.879;0.823;0.844;0.785;0.815;0.821 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.94;18.68;11.22;15.72;16.38;15.93;9.93;22.08;7.8;11.18;14.08;14.22;15.68;13.75;16.22;17.05;16.79;15.42;9.18;9.18;15.19;12.85;10.31;9.55;14.28;9.68;10.65;7.09;17.28;14.29;12.44;9.87;8.18;10.86;13.47;14.05;21.07;23.87;16.33;15.11;16.12;23.44;19.61;18.07;23.22;23.33;26.67;45.57;25.19;18.8;9.6;12.81;19.45;13.19;17.02;19.41;14.35;15.22;13.71;12.62;12.99;13.26;14.1;24.58;10.62;12.22;12.13;14.12;7.43;7.57;7.83;8.88;9.17;9.0;12.77;8.6;14.89;9.78;12.44;19.11;7.95;5.74;4.88;6.31;8.71;11.57;8.51;7.23;14.37;11.21;10.7;12.47;12.34;17.62;18.93;6.45;6.71;7.55;6.25;9.14;10.46;17.27;12.47;15.86;9.28;10.99;12.54;12.57;9.83;17.86;19.19;17.24;19.35;19.64;15.86;19.15;22.91;15.91;14.32;13.39;16.79;20.09;18.23;15.55;20.47;23.81;25.05;24.3;21.91;24.84;20.54;20.2;20.25;21.33;21.56;26.24;20.05;17.75;19.28;22.83;20.64;22.69;28.85;22.87;23.42;21.69;18.81;12.27;24.26;19.67;25.8;29.27;25.83;20.84;21.9;16.23;21.1;17.88;20.59;31.91;16.45;17.64;20.14;13.37;11.49;14.77;19.04;20.03;24.63;13.38;15.02;11.24;15.62;15.45;14.32;22.9;13.42;14.56;16.65;17.45;19.88;11.62;17.89;13.56;18.37;16.48;14.64;19.03;20.16;18.03;13.24;11.6;11.8;18.36;22.48;9.76;10.67;11.78;13.29;14.03;11.95;13.29;18.49;15.16;15.76;15.52;13.13;9.73;10.97;11.15;10.65;13.44;18.7;29.0;12.33;14.12;14.94;16.11;8.59;14.64;16.34;12.83;11.17;8.41;10.07;6.9;8.94;9.59;9.11;15.18;11.19;12.69;15.31;11.91;12.34;18.14;11.25;19.17;16.94;11.47;15.25;10.05;11.08;9.56;6.65;7.7;7.18;5.99;7.86;5.32;9.89;5.79;7.56;6.3;5.8;5.99;7.26;8.46;9.33;8.5;12.17;9.8;11.94;11.16;10.1;9.31;7.18;6.04;5.14;4.74;14.09;23.06;22.13;20.74;8.95;8.82;4.82;10.19;12.07;8.12;12.73;14.63;15.15;13.85;20.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;8;7;9;12;5;12;10;12;10;9;9;11;10;10;9;8;8;7;10;7;9;9;9;15;15;13;12;9;12 8;8;12;7;6;8;11;4;11;9;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;14;14;12;11;8;11 8;8;12;7;6;8;11;4;11;9;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;8;14;14;12;11;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECR_E:LEU.14-.;5ECR_E:ASP.15-.;5ECR_E:TYR.16-.;5ECR_E:PRO.18-.;5ECR_E:SER.19-.;5ECR_E:MET.20-.;5ECR_E:PHE.21-.;5ECR_E:GLY.22-.;5ECR_E:ARG.24-.;5ECR_E:GLU.41-.;5ECR_E:PHE.43-.;5ECR_E:LYS.46-.;5ECR_E:LEU.50-.;5ECR_E:ASN.54-.;5ECR_E:HIS.57-.;5ECR_E:LYS.58-.;5ECR_E:LYS.59-.;5ECR_E:ILE.60-.;5ECR_E:PRO.61-.;5ECR_E:VAL.62-.;5ECR_E:CYS.71-.;5ECR_E:GLU.72-.;5ECR_E:SER.73-.;5ECR_E:LEU.74-.;5ECR_E:ASN.75-.;5ECR_E:ASP.109-.;5ECR_E:TRP.120-.;5ECR_E:TRP.169-.;5ECR_E:TYR.214-.;5ECR_F:PHE.103-.;5ECR_F:ASP.106-.;5ECR_F:PHE.107-. 0.0 0.0 0.0 0.0 0.0 False False N . 5.0 20.0 20.0 0.0 False 12.48;19.25;20.94;17.09;13.05;18.43;17.52;10.19;16.29;13.46;14.75;11.5;13.85;15.93;35.37;5.9;8.76;8.61;5.27;8.36 12.479999542236328;19.25;20.940000534057617;17.09000015258789;13.050000190734863;18.43000030517578;17.520000457763672;10.190000534057617;16.290000915527344;13.460000038146973;14.75;11.5;13.850000381469727;15.929999351501465;35.369998931884766;5.900000095367432;8.760000228881836;8.610000610351562;5.269999980926514;8.360000610351562 15.449999809265137;16.369999885559082;15.929999351501465;14.985000133514404;16.23000144958496;16.5649995803833;16.385000228881836;16.290000915527344;16.1200008392334;17.020000457763672;16.02500009536743;16.02500009536743;16.17000102996826;15.770000457763672;14.289999961853027;16.1200008392334;17.240001678466797;15.860000610351562;13.460000038146973;15.705000400543213 False 20.0 20.0 0.0 0.6249613761901855 6.255499839782715 1.72 0.2812 0.2619 64.11 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.55 38.31 17885.0 2.9230399868840604 12.379916203818508 11.380000114440918 1.72 1.72 ? 5ECR True 0.0192999999999999 False False 5ECR_GSH_N 5ecr 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecr__2__1.E__1.N 5ecr 2 artifact 17 6 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.N E 5 5ecr__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 21.8601;38.5797;88.8961 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 17 6 1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_21_type:hydrophobic_contacts;1.E_59_type:hydrophobic_contacts;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U;1.T F;E 7;7 1.E_73_63;1.E_60_50;1.E_59_49;1.E_21_11 1.E_16_6;1.E_19_9;1.E_20_10;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96 15.0 1.58 18.0 2.44 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['47', '367', '2242', '2112', '3406', '3314', '117', '116', '843', '285', '285'] ['56.47', '62.10', '62.89', '62.92', '55.91', '56.86', '78.49', '51.19', '51.42', '51.99', '51.54'] ['50.12', '29.17', '27.97', '28.60', '26.89', '27.20', '10.01', '14.01', '23.32', '31.86', '31.70'] ['8.86', '0.80', '0.01', '0.00', '0.01', '0.12', '25.83', '31.73', '0.53', '0.87', '1.64'] ['2.13', '0.82', '4.01', '4.78', '4.67', '4.95', '0.00', '0.00', '4.39', '1.05', '1.05'] ['-39.16', '147.71', '105.59', '-74.68', '-78.02', '104.18', '-144.31', '101.88', '-143.49', '48.19', '-132.78'] ['O12,C1', 'CD1,N2', 'CA2,N2', 'C2,N3'] ['7199', '1901', '6970', '1637'] ['1.30', '1.34', '1.45', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.00', '2.30', '-3.03', '3.27'] ['1.24', '1.38', '1.39', '1.40'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '2669', '471', '34', '34'] ['113.04', '122.02', '115.83', '111.28', '114.19'] ['2.23', '1.83', '1.73', '1.43', '1.12'] ['0.67', '0.06', '0.03', '6.19', '4.39'] ['3.55', '2.50', '-3.48', '-6.02', '-6.67'] ['120.97', '126.58', '109.79', '102.70', '106.70'] ['HA31'] ['1.90'] ['0.53'] ['949'] Fail GSH -970601 114 5ECR__O__GSH 0.885 0.142 10.87 1.0 20.0 1.0 F 301.0 O 5.0 . True 0.202;0.118;0.195;0.149;0.149;0.104;0.18;0.173;0.189;0.176;0.171;0.142;0.156;0.198;0.123;0.147;0.146;0.169;0.164;0.155;0.13;0.092;0.09;0.152;0.158;0.238;0.185;0.181;0.146;0.148;0.179;0.217;0.103;0.13;0.207;0.148 1.619;-0.191;2.881;1.128;1.015;0.174;2.513;1.631;1.998;1.002;1.838;0.612;1.84;1.958;-0.113;1.301;0.933;0.607;0.529;1.545;0.742;-0.052;0.272;0.364;1.188;3.683;1.502;2.272;0.68;1.222;2.485;3.919;0.131;1.112;3.206;1.607 0.885;0.892;0.778;0.849;0.876;0.964;0.794;0.917;0.924;0.825;0.843;0.899;0.866;0.797;0.848;0.866;0.899;0.788;0.814;0.789;0.92;0.953;0.906;0.834;0.881;0.784;0.857;0.841;0.831;0.824;0.831;0.814;0.905;0.865;0.742;0.855 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.53;15.81;11.22;9.81;20.38;12.06;8.16;5.83;12.8;7.23;11.07;10.44;5.07;7.18;6.58;5.03;4.59;15.88;7.51;5.94;8.2;5.15;9.56;9.22;13.83;5.04;6.1;5.97;18.25;6.02;6.53;12.93;12.58;6.59;6.38;6.04;14.87;11.42;7.03;6.85;10.21;12.56;6.96;11.0;7.0;6.87;5.3;3.54;7.48;12.41;6.81;9.63;11.67;13.3;9.08;6.05;9.43;11.27;10.14;8.88;7.45;10.51;8.57;5.26;6.61;5.5;4.15;5.34;10.72;4.79;3.79;7.21;11.19;14.33;10.54;7.35;10.14;10.92;10.16;14.19;10.54;12.53;15.16;12.29;5.73;4.12;6.79;10.01;14.87;4.85;4.89;5.74;10.33;11.07;9.91;17.09;11.98;8.05;8.5;11.75;18.51;6.52;8.14;6.11;11.57;9.61;15.72;11.56;10.62;10.45;10.96;15.17;8.77;10.53;14.9;9.14;5.94;7.39;5.37;6.95;6.46;4.84;7.75;8.61;5.93;4.78;9.1;5.43;7.59;5.96;9.46;6.88;7.65;6.59;8.12;7.55;5.49;7.42;5.05;8.22;22.41;10.32;9.7;8.5;16.19;10.76;13.64;17.66;6.27;14.28;14.03;10.08;8.82;9.08;11.0;13.15;15.85;12.43;8.3;10.02;7.49;10.01;10.18;6.14;7.71;7.61;9.54;15.23;6.95;4.28;7.33;4.42;5.87;10.66;6.0;4.5;4.35;7.88;7.01;13.25;9.27;11.71;6.21;7.13;13.42;5.5;28.54;6.89;5.92;5.45;8.97;6.83;7.91;10.82;16.78;22.96;8.54;10.61;6.06;6.29;17.42;19.96;11.68;6.95;7.44;12.64;6.81;10.11;3.73;12.18;10.41;7.91;6.19;7.22;10.97;16.31;21.87;19.37;7.69;4.41;4.57;7.06;3.88;3.88;3.75;7.45;4.34;5.16;10.98;3.97;5.55;7.45;7.56;7.8;8.37;6.64;13.3;6.6;8.21;15.9;6.71;11.03;7.95;6.03;10.99;11.49;16.72;11.71;19.06;23.43;23.12;6.93;6.25;11.64;11.65;5.97;6.38;4.9;7.32;4.38;4.28;5.35;13.0;6.43;10.37;8.43;8.66;6.67;9.48;5.86;13.46;5.74;3.39;4.01;19.55;3.26;3.45;4.09;3.12;7.8;4.12;4.44;5.56;7.15;5.97;11.19;8.69;10.88;19.38;8.81;20.53;10.62;13.42;20.51;8.15;5.19;7.07;26.7;6.01;9.1;8.08;14.18;7.51;10.31;14.88;22.95 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;8;7;9;12;5;9;12;6;9;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;7;12;13;13 8;9;12;7;6;8;11;4;8;11;5;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;6;11;12;12 8;9;12;7;6;8;11;4;8;11;5;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;6;11;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECR_E:ASP.106-.;5ECR_E:LYS.110-.;5ECR_F:TYR.16-.;5ECR_F:PRO.18-.;5ECR_F:SER.19-.;5ECR_F:MET.20-.;5ECR_F:PHE.21-.;5ECR_F:GLY.22-.;5ECR_F:MET.23-.;5ECR_F:ARG.24-.;5ECR_F:ALA.25-.;5ECR_F:ASP.42-.;5ECR_F:PHE.43-.;5ECR_F:SER.44-.;5ECR_F:LYS.46-.;5ECR_F:LEU.50-.;5ECR_F:HIS.57-.;5ECR_F:LYS.58-.;5ECR_F:LYS.59-.;5ECR_F:ILE.60-.;5ECR_F:PRO.61-.;5ECR_F:VAL.62-.;5ECR_F:CYS.71-.;5ECR_F:GLU.72-.;5ECR_F:SER.73-.;5ECR_F:LEU.74-.;5ECR_F:ASN.75-.;5ECR_F:VAL.76-.;5ECR_F:ASP.109-.;5ECR_F:THR.113-.;5ECR_F:PHE.117-.;5ECR_F:TRP.120-.;5ECR_F:SER.162-.;5ECR_F:PHE.166-.;5ECR_F:TYR.214-.;5ECR_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False O . 5.0 20.0 20.0 0.0 False 11.74;9.5;9.22;12.61;10.92;11.07;11.67;8.81;8.02;11.96;13.04;14.27;14.94;19.02;11.26;9.14;8.78;6.39;7.28;7.69 11.739999771118164;9.5;9.220000267028809;12.610000610351562;10.920000076293945;11.069999694824219;11.670000076293945;8.8100004196167;8.020000457763672;11.960000038146973;13.039999961853027;14.269999504089355;14.9399995803833;19.020000457763672;11.260000228881836;9.140000343322754;8.779999732971191;6.390000343322754;7.279999732971191;7.690000057220459 8.924999713897705;9.324999809265137;9.519999980926514;9.079999923706055;8.924999713897705;9.519999980926514;9.220000267028809;9.539999961853027;9.429999351501465;9.429999351501465;9.519999980926514;9.429999351501465;9.180000305175781;9.519999980926514;9.5600004196167;9.220000267028809;8.8100004196167;8.789999961853027;9.300000190734863;8.8100004196167 False 20.0 20.0 0.0 0.659963846206665 6.255499839782715 1.72 0.2812 0.2619 64.11 1.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.55 38.31 17885.0 2.9230399868840604 12.379916203818508 11.380000114440918 1.72 1.72 ? 5ECR True 0.0192999999999999 False False 5ECR_GSH_O 5ecr 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecr__2__1.F__1.O 5ecr 2 artifact 19 9 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.O F 5 5ecr__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 42.015299999999996;25.337600000000002;90.54084999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 19 9 1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_21_type:hydrophobic_contacts;1.F_21_type:hydrophobic_contacts;1.F_24_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_24_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.F_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True 1.F F 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.U F 7 1.F_21_11;1.F_59_49;1.F_60_50;1.F_24_14;1.F_73_63 1.E_106_96;1.F_16_6;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_46_36;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99;1.F_218_208 15.0 1.48 18.0 2.49 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['59.10', '61.48'] ['6.45', '9.68'] ['43.36', '40.36'] ['0.00', '0.00'] ['-123.87', '124.85'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.09', '-3.34', '2.81'] ['1.38', '1.38', '1.39'] ['CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '3342', '34', '34', '241'] ['115.83', '111.16', '111.28', '114.19', '113.06'] ['1.73', '2.72', '1.43', '1.12', '3.08'] ['0.04', '0.00', '4.25', '7.32', '0.91'] ['-2.59', '-2.03', '-4.65', '-9.27', '-2.80'] ['111.34', '105.62', '104.65', '103.78', '104.42'] ['N1', 'N1', 'O12'] ['2.30', '2.25', '2.13'] ['0.65', '0.42', '0.59'] ['441', '1857', '620'] Fail GSH -976728 30 4GSN__E__GSH 0.957 0.127 27.98 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.135;0.145;0.114;0.116;0.138;0.113;0.127;0.14;0.156;0.115;0.093;0.078;0.109;0.093;0.084;0.124;0.098;0.118;0.121;0.143;0.075;0.121;0.141;0.128;0.14;0.099;0.123;0.15;0.157;0.191;0.221;0.173;0.116;0.111;0.076;0.176;0.112;0.212;0.107;0.259;0.184;0.116;0.136;0.135;0.162;0.181;0.145;0.18;0.19;0.191;0.119;0.128;0.234;0.164;0.116 -0.201;-0.017;-0.344;-0.249;0.126;-0.117;-0.511;0.169;0.305;-0.565;-0.974;-0.974;-0.68;-0.817;-0.906;-0.48;-0.645;-0.281;-0.453;0.211;-1.218;-0.228;-0.385;-0.112;0.044;-0.56;-0.416;0.268;0.204;0.276;1.425;0.712;-0.383;-0.347;-1.1;0.193;-0.458;0.554;-0.716;2.315;0.813;-0.316;-0.182;-0.119;0.45;0.718;0.164;0.131;0.912;1.003;-0.391;-0.497;1.973;-0.174;-0.551 0.974;0.955;0.987;0.981;0.984;0.982;0.96;0.988;0.98;0.962;0.972;0.976;0.972;0.952;0.977;0.968;0.971;0.977;0.983;0.975;0.98;0.956;0.982;0.974;0.968;0.989;0.979;0.977;0.979;0.966;0.964;0.963;0.981;0.977;0.977;0.937;0.963;0.873;0.963;0.799;0.968;0.973;0.913;0.977;0.963;0.98;0.983;0.964;0.976;0.976;0.971;0.971;0.853;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.79;19.96;24.17;25.79;16.52;23.21;17.75;24.94;19.36;21.06;18.8;22.32;29.23;39.26;41.39;41.27;14.38;22.25;24.52;25.6;20.24;25.55;24.0;22.38;13.01;18.63;17.78;22.68;24.39;14.83;10.94;16.8;21.06;10.86;11.3;11.53;13.99;15.6;16.83;18.92;13.91;23.15;17.81;15.41;16.55;15.04;13.56;13.8;25.06;27.15;33.46;29.17;30.14;11.51;12.92;13.23;12.46;14.73;15.32;18.1;17.84;18.78;19.37;12.01;11.13;27.58;21.39;22.78;21.37;23.92;20.19;27.68;26.01;21.2;22.9;28.08;28.77;21.26;26.19;26.79;27.65;22.66;21.79;25.55;21.24;16.85;25.23;25.97;22.1;24.12;21.41;25.78;23.68;27.92;32.58;21.11;26.46;27.0;21.04;31.89;29.58;23.3;22.86;22.94;21.79;19.3;16.34;23.06;15.41;20.73;19.71;20.01;22.77;23.94;19.11;17.89;21.86;23.36;19.07;21.43;22.88;21.87;20.7;24.19;24.4;34.01;26.72;21.81;24.43;24.45;21.16;29.62;33.06;38.63;33.88;40.22;39.08;22.32;21.97;23.69;22.47;23.54;25.13;24.88;18.57;15.86;17.04;21.44;20.71;17.6;23.28;19.25;14.23;13.06;16.89;18.32;13.78;13.8;11.74;12.73;12.99;13.56;13.66;13.61;14.06;13.5;15.46;16.32;20.77;21.55;18.87;18.95;13.63;11.65;14.49;14.53;12.24;19.4;26.58;35.79;38.15;38.45;10.65;14.94;12.84;10.87;15.66;15.57;13.2;13.97;13.31;18.14;20.09;22.73;26.32;14.13;22.61;18.83;10.89;17.1;11.45;11.85;13.0;13.85;11.49;13.87;12.83;11.41;11.63;11.76;11.69;11.16;14.94;16.58;19.89;13.35;20.97;30.2;26.14;13.83;14.12;18.14;12.54;10.82;13.33;14.48;10.5;11.25;16.65;19.28;20.85;16.96;30.45;41.24;48.73;44.37;11.01;20.93;19.9;18.76;16.52;25.06;16.09;12.78;15.02;19.84;12.02;17.05;17.84;23.03;11.52;11.64;11.88;17.65;15.38;19.92;14.04;13.81;13.48;18.46;19.12;16.66;16.38;20.93;23.43;24.2;18.92;24.21;31.86;44.93;22.45;24.45;23.4;27.42;27.35;43.08;55.35;63.65;66.88;70.15;65.09;21.42;27.79;41.66;45.45;21.25;21.97;21.32;18.66;22.71;25.13;22.03;50.91;60.36;51.72;50.8;72.17;82.09;86.56;84.53;88.95;36.68;40.97;47.15;44.89;32.91;30.89;26.33;20.55;58.63;63.11;64.36;69.99;69.82;76.33;75.49;80.46;75.26;79.98;77.38;10.74;17.02;17.29;16.92;22.46;31.58;11.93;19.0;17.56;17.15;23.04;23.99;17.99;32.16;29.5;37.33;41.9;25.31;24.31;21.78;28.46;12.74;17.41;15.08;17.36;12.85;17.98;14.67;14.97;12.9;15.26;15.06;13.18;17.22;29.83;12.13;16.84;17.71;15.45;12.64;15.12;12.69;12.51;21.51;12.63;17.16;16.43;17.38;15.2;15.28;15.56;16.71;13.88;23.23;19.46;18.39;13.34;14.74;17.59;21.8;16.6;28.63;38.84;42.7;42.62;18.64;18.91;16.71;20.88;20.03;26.56;13.23;13.86;21.35;21.14;23.59;16.93;23.25;25.71;16.72;22.75;15.42;16.59;19.55;17.4;18.31;21.53;22.12;23.84;25.33;22.24;20.21;21.17;23.47;22.13;24.0;21.31;40.38;48.12;54.53;53.7;60.85;59.11;66.05;73.32;21.94;23.58;22.13;24.82;30.17;45.75;56.34;63.45;65.1;24.44;19.2;20.52;20.58;19.55;21.95;20.61;19.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;9;10;7;5;12;6;9;12;12;10;9;12;7;8;9;9;7;11;12;10;7;5;8;12;13;10;9 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;7;8;8;6;10;11;9;6;4;7;11;12;9;8 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;7;8;8;6;10;11;9;6;4;7;11;12;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GSN_A:LEU.8-.;4GSN_A:LEU.10-.;4GSN_A:SER.11-.;4GSN_A:PRO.12-.;4GSN_A:PRO.13-.;4GSN_A:CYS.14-.;4GSN_A:ARG.15-.;4GSN_A:ALA.16-.;4GSN_A:VAL.17-.;4GSN_A:ILE.33-.;4GSN_A:LEU.35-.;4GSN_A:HIS.40-.;4GSN_A:LEU.41-.;4GSN_A:PHE.45-.;4GSN_A:ASN.49-.;4GSN_A:GLN.51-.;4GSN_A:HIS.52-.;4GSN_A:THR.53-.;4GSN_A:ILE.54-.;4GSN_A:PRO.55-.;4GSN_A:VAL.56-.;4GSN_A:THR.65-.;4GSN_A:GLU.66-.;4GSN_A:SER.67-.;4GSN_A:HIS.68-.;4GSN_A:ALA.69-.;4GSN_A:ILE.70-.;4GSN_A:MET.71-.;4GSN_A:LEU.99-.;4GSN_A:GLU.102-.;4GSN_A:SER.103-.;4GSN_A:GLY.104-.;4GSN_A:PHE.107-.;4GSN_A:ALA.108-.;4GSN_A:MET.110-.;4GSN_A:ARG.111-.;4GSN_A:PHE.114-.;4GSN_A:GLU.115-.;4GSN_A:LEU.118-.;4GSN_A:PHE.119-.;4GSN_A:SER.160-.;4GSN_A:THR.164-.;4GSN_A:LEU.206-.;4GSN_B:ASN.96-.;4GSN_B:SER.97-.;4GSN_B:HIS.100-.;4GSN_B:PHE.101-.;4GSN_B:GLU.102-.;4GSN_B:SER.103-.;4GSN_B:GLY.104-.;4GSN_B:VAL.105-.;4GSN_B:ARG.109-.;4GSN_B:TYR.132-.;4GSN_B:LYS.135-.;4GSN_B:LEU.139-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 37.85;32.23;28.73;23.56;26.9;25.67;24.21;24.42;20.86;22.38;21.2;24.04;20.96;22.01;28.41;28.02;32.95;37.5;35.84;41.76 37.849998474121094;32.22999954223633;28.73000144958496;23.559999465942383;26.899999618530273;25.670000076293945;24.21000099182129;24.420000076293945;20.85999870300293;22.3799991607666;21.200000762939453;24.040000915527344;20.959999084472656;22.010000228881836;28.40999984741211;28.020000457763672;32.95000076293945;37.5;35.84000015258789;41.76000213623047 17.25999927520752;18.829999923706055;18.56999969482422;17.625;18.600000381469727;20.94499969482422;21.869998931884766;22.809999465942383;23.86500072479248;22.3799991607666;23.550000190734863;23.690000534057617;23.149999618530273;22.68000030517578;22.44999885559082;24.8799991607666;25.130001068115234;25.390000343322754;25.180001258850098;25.450000762939453 False 20.0 20.0 0.0 0.3098032474517822 1.5082602500915527 2.3 0.2254 0.1733 4.73 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 2.85 7260.0 1.2436748160895523 37.13300223480967 33.255001068115234 2.3 2.3 3.300 4GSN True 0.0520999999999999 False False 4GSN_GSH_E 4gsn 2012-08-28 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.3 4gsn__1__1.A__1.E 4gsn 1 artifact 24 12 1.A A 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.A;1.B A;B 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.E A 2 4gsn__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 12.14565;14.772250000000003;15.324549999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 12 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_107_type:hydrophobic_contacts;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_111_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.A;1.B A;B 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.K A 5 1.A_54_53;1.A_66_65;1.A_52_51;1.A_13_12;1.A_111_110;1.A_68_67;1.A_40_39;1.A_67_66;1.A_107_106 1.A_11_10;1.A_12_11;1.A_13_12;1.A_35_34;1.A_40_39;1.A_41_40;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_102_101;1.A_103_102;1.A_107_106;1.A_110_109;1.A_111_110;1.A_119_118;1.B_100_99;1.B_101_100;1.B_104_103 15.0 1.69 18.0 1.57 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.88', '4.02'] ['1.42', '1.42'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['1.96', '0.12'] ['-4.50', '2.10'] ['109.14', '120.04'] Fail GSH -976730 32 4GSN__G__GSH 0.953 0.105 29.67 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.119;0.163;0.187;0.163;0.191;0.221;0.173;0.161;0.11;0.241;0.108;0.107;0.152;0.128;0.163;0.173;0.113;0.125;0.17;0.152;0.136;0.113;0.085;0.154;0.086;0.088;0.107;0.127;0.094;0.107;0.127;0.091;0.121;0.145;0.156;0.159;0.104;0.136;0.151;0.15;0.18;0.19;0.191;0.173;0.167;0.122;0.105;0.088;0.173;0.116;0.218;0.19;0.157;0.147 -0.366;0.466;0.816;0.504;0.276;1.425;0.712;0.398;-0.756;0.854;-0.698;-0.716;0.112;-0.112;0.552;0.722;-0.117;-0.54;0.703;0.229;-0.174;-0.606;-0.859;0.149;-0.949;-0.844;-0.725;-0.169;-0.703;-0.715;-0.061;-0.917;-0.228;-0.332;0.35;0.356;-0.472;-0.174;0.287;0.076;0.131;0.912;1.003;0.692;0.649;-0.25;-0.828;-0.911;0.038;-0.551;1.542;0.912;0.404;0.02 0.981;0.975;0.979;0.98;0.966;0.964;0.963;0.985;0.972;0.893;0.977;0.976;0.949;0.98;0.981;0.979;0.987;0.972;0.979;0.973;0.969;0.951;0.98;0.974;0.965;0.981;0.972;0.941;0.955;0.962;0.986;0.981;0.983;0.969;0.975;0.976;0.993;0.991;0.973;0.971;0.964;0.976;0.976;0.983;0.953;0.971;0.971;0.97;0.951;0.969;0.943;0.966;0.979;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.58;16.5;17.54;19.03;13.06;20.08;17.92;17.78;12.89;22.44;19.7;20.63;24.97;34.45;11.35;14.94;11.82;17.56;12.26;14.66;12.38;12.34;18.22;21.41;19.65;17.71;19.86;23.15;17.4;17.75;20.72;15.36;21.67;16.98;18.71;11.25;16.65;19.28;20.85;16.96;30.45;41.24;48.73;44.37;11.01;20.93;19.9;18.76;16.52;25.06;16.09;12.78;15.02;19.84;19.32;13.33;22.0;13.54;21.82;22.14;13.97;18.1;22.34;20.79;18.69;19.32;20.65;15.85;23.22;20.39;21.79;22.56;18.74;21.5;20.93;23.72;23.94;38.36;48.82;54.81;57.64;20.35;23.42;20.71;15.23;17.65;23.69;22.38;17.14;22.77;23.8;24.73;28.4;23.89;26.51;21.5;28.91;22.58;26.21;28.1;28.56;29.27;40.54;48.57;43.64;24.39;23.53;23.6;25.4;23.0;31.47;25.06;22.29;21.46;23.5;20.37;21.5;26.6;19.56;13.65;14.05;18.85;19.2;17.71;21.61;14.69;16.66;15.66;19.45;18.36;24.94;16.94;18.53;18.27;19.12;18.87;18.17;22.19;20.36;26.28;21.6;29.14;15.92;19.23;17.81;15.65;13.39;16.52;20.2;20.59;16.47;17.02;15.62;14.27;33.16;27.24;26.43;26.58;32.19;37.8;32.89;42.12;28.23;31.15;35.58;36.1;25.61;30.2;29.19;22.18;28.25;26.97;26.16;27.77;24.71;28.74;31.85;25.9;28.17;24.53;27.15;32.29;36.87;35.34;34.01;34.36;31.88;38.34;34.12;32.39;33.53;33.98;32.12;27.98;20.97;25.27;23.44;23.91;21.46;20.6;22.59;23.48;24.16;18.58;21.74;17.65;19.29;24.86;18.47;18.5;18.2;17.4;26.24;26.36;27.42;22.09;23.12;26.51;23.3;26.03;30.02;36.73;40.41;38.38;40.41;40.52;20.19;24.14;22.62;21.5;24.43;24.5;19.47;19.72;19.93;21.42;23.92;19.64;19.23;20.37;20.13;16.38;23.01;22.37;15.58;15.52;14.67;18.92;20.23;19.75;17.72;20.07;20.76;18.6;17.57;16.16;15.69;20.16;24.53;20.42;22.92;18.12;14.45;13.76;19.76;13.57;13.56;23.16;32.78;28.85;35.45;16.57;13.13;13.04;13.05;19.11;18.68;14.96;14.92;13.88;17.73;16.82;22.29;27.38;19.51;24.04;22.15;12.81;17.42;16.52;14.1;15.93;13.84;14.41;19.35;18.38;17.56;14.93;15.28;15.14;19.65;13.81;15.19;14.5;13.26;17.69;30.46;25.64;18.16;15.6;11.94;11.94;15.94;17.08;12.05;11.94;13.34;14.74;17.59;21.8;16.6;28.63;38.84;42.7;42.62;18.64;18.91;16.71;20.88;20.03;26.56;13.23;13.86;21.35;21.14;13.94;14.03;14.56;17.31;13.48;18.43;18.81;21.21;23.89;23.76;23.35;14.58;15.22;16.99;24.18;19.3;16.68;20.93;26.62;27.6;21.47;16.66;33.5;53.8;21.41;23.47;23.03;21.58;25.61;30.54;29.78;31.51;31.4;30.22;31.49;24.42;27.3;33.9;34.35;25.42;26.68;19.9;23.12;22.98;23.43;23.85;33.24;35.11;31.37;30.34;40.68;49.83;55.99;54.66;60.23;32.03;35.99;37.67;39.15;31.91;34.02;34.17;31.4;34.46;39.38;45.3;49.45;40.13;41.29;45.03;38.84;48.48;42.57;45.9;21.22;22.95;18.65;18.37;27.15;28.89;14.45;17.94;23.32;28.55;19.71;23.68;18.64;31.95;29.49;36.63;41.14;22.31;26.05;22.18;25.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;7;11;12;10;7;5;8;12;10;9;9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;9;10;7;5;12;6;9;12;12;10;9;12;7;8;9 8;6;10;11;9;6;4;7;11;9;8;8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;7;8 8;6;10;11;9;6;4;7;11;9;8;8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GSN_A:ASN.96-.;4GSN_A:SER.97-.;4GSN_A:HIS.100-.;4GSN_A:PHE.101-.;4GSN_A:GLU.102-.;4GSN_A:SER.103-.;4GSN_A:GLY.104-.;4GSN_A:VAL.105-.;4GSN_A:ARG.109-.;4GSN_A:LYS.135-.;4GSN_A:LEU.139-.;4GSN_B:LEU.8-.;4GSN_B:LEU.10-.;4GSN_B:SER.11-.;4GSN_B:PRO.12-.;4GSN_B:PRO.13-.;4GSN_B:CYS.14-.;4GSN_B:ARG.15-.;4GSN_B:ALA.16-.;4GSN_B:VAL.17-.;4GSN_B:ILE.33-.;4GSN_B:LEU.35-.;4GSN_B:HIS.40-.;4GSN_B:LEU.41-.;4GSN_B:PHE.45-.;4GSN_B:ASN.49-.;4GSN_B:GLN.51-.;4GSN_B:HIS.52-.;4GSN_B:THR.53-.;4GSN_B:ILE.54-.;4GSN_B:PRO.55-.;4GSN_B:VAL.56-.;4GSN_B:THR.65-.;4GSN_B:GLU.66-.;4GSN_B:SER.67-.;4GSN_B:HIS.68-.;4GSN_B:ALA.69-.;4GSN_B:ILE.70-.;4GSN_B:MET.71-.;4GSN_B:LEU.99-.;4GSN_B:GLU.102-.;4GSN_B:SER.103-.;4GSN_B:GLY.104-.;4GSN_B:PHE.107-.;4GSN_B:ALA.108-.;4GSN_B:MET.110-.;4GSN_B:ARG.111-.;4GSN_B:PHE.114-.;4GSN_B:GLU.115-.;4GSN_B:LEU.118-.;4GSN_B:PHE.119-.;4GSN_B:SER.160-.;4GSN_B:THR.164-.;4GSN_B:LEU.206-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 33.69;32.41;28.66;26.05;27.81;26.4;26.89;25.16;21.07;22.73;25.41;24.83;20.4;27.68;39.87;30.14;33.49;39.97;41.37;39.41 33.689998626708984;32.40999984741211;28.65999984741211;26.049999237060547;27.809999465942383;26.399999618530273;26.889999389648438;25.15999984741211;21.06999969482422;22.73000144958496;25.40999984741211;24.829999923706055;20.399999618530273;27.68000030517578;39.869998931884766;30.14000129699707;33.4900016784668;39.970001220703125;41.369998931884766;39.40999984741211 19.760000228881836;20.295000076293945;20.40999984741211;20.190000534057617;20.09500026702881;21.479999542236328;23.0;23.68000030517578;24.46500015258789;23.760000228881836;24.71000099182129;25.97000026702881;25.28499984741211;24.68000030517578;24.40999984741211;26.929999351501465;28.170000076293945;27.68000030517578;28.4950008392334;26.454999923706055 False 20.0 20.0 0.0 0.3059546947479248 1.5082602500915527 2.3 0.2254 0.1733 4.73 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 2.85 7260.0 1.2436748160895523 37.13300223480967 33.255001068115234 2.3 2.3 3.300 4GSN True 0.0520999999999999 False False 4GSN_GSH_G 4gsn 2012-08-28 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.3 4gsn__1__1.B__1.G 4gsn 1 artifact 26 15 1.B B 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.A;1.B A;B 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.G B 2 4gsn__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -5.120500000000002;1.9095;17.555749999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 15 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_111_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_111_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.B_111_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:hydrophobic_contacts;1.B_107_type:hydrophobic_contacts;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_68_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.A;1.B A;B 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.L B 5 1.B_40_39;1.B_107_106;1.B_66_65;1.B_54_53;1.B_111_110;1.B_68_67;1.B_67_66;1.B_13_12;1.B_52_51 1.A_100_99;1.A_101_100;1.A_104_103;1.A_109_108;1.B_11_10;1.B_12_11;1.B_13_12;1.B_35_34;1.B_40_39;1.B_41_40;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_102_101;1.B_103_102;1.B_107_106;1.B_110_109;1.B_111_110;1.B_115_114;1.B_119_118 15.0 1.68 18.0 1.51 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C2,CA2,CB2,SG2'] ['55', '677', '116'] ['99.63', '108.12', '77.23'] ['43.65', '41.19', '39.59'] ['4.39', '0.94', '5.24'] ['3.64', '4.28', '3.45'] ['139.54', '-40.02', '159.97'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.93', '4.05'] ['1.42', '1.42'] ['CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['366', '34', '303'] ['116.54', '114.19', '112.74'] ['2.02', '1.12', '3.47'] ['0.01', '1.10', '0.07'] ['2.15', '-3.74', '2.23'] ['120.87', '109.99', '120.48'] Fail GSH -976732 34 4GSN__I__GSH 0.946 0.133 31.07 1.0 20.0 1.0 C 301.0 I 2.0 . True 0.151;0.135;0.134;0.186;0.19;0.137;0.148;0.154;0.162;0.059;0.084;0.087;0.177;0.087;0.076;0.094;0.09;0.099;0.115;0.114;0.11;0.133;0.145;0.141;0.182;0.158;0.148;0.166;0.187;0.205;0.215;0.124;0.173;0.153;0.158;0.134;0.107;0.115;0.123;0.126;0.195;0.198;0.157;0.095;0.113;0.163;0.176;0.185;0.153;0.19;0.234;0.158;0.149;0.135;0.2;0.091 0.094;-0.201;-0.013;0.944;1.012;0.394;-0.21;0.418;0.417;-1.61;-1.14;-0.826;0.573;-0.93;-1.029;-0.913;-0.777;-0.615;-0.565;-0.283;-0.56;-0.018;-0.332;0.102;0.734;0.489;0.05;0.564;0.757;0.462;1.326;-0.079;0.692;0.4;0.416;-0.411;-0.553;-0.729;-0.422;-0.194;0.995;1.045;0.404;-0.937;-0.458;0.466;0.554;0.783;0.315;0.263;1.64;0.47;0.173;-0.397;0.307;-1.011 0.975;0.964;0.987;0.983;0.98;0.977;0.982;0.969;0.979;0.985;0.951;0.975;0.958;0.974;0.977;0.957;0.953;0.966;0.983;0.977;0.963;0.976;0.978;0.966;0.959;0.974;0.969;0.965;0.983;0.941;0.968;0.991;0.977;0.964;0.961;0.965;0.966;0.938;0.98;0.957;0.966;0.974;0.983;0.972;0.975;0.942;0.976;0.966;0.978;0.969;0.968;0.979;0.971;0.97;0.92;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.75;20.88;22.11;23.89;19.33;27.82;24.05;18.45;24.67;23.09;22.83;29.48;21.56;24.69;25.94;29.07;22.08;19.6;23.83;24.23;17.1;23.86;20.22;17.87;17.01;18.31;19.37;16.32;23.09;19.1;15.06;23.32;31.18;14.87;15.76;18.9;18.06;21.11;22.06;22.96;20.18;25.95;17.44;17.63;26.79;28.77;17.95;18.61;22.62;20.2;23.23;18.79;17.92;17.15;26.29;22.7;26.38;16.88;21.08;23.63;25.67;31.32;19.03;18.73;17.0;22.67;20.83;25.94;19.37;19.91;20.6;19.91;22.14;24.8;24.08;25.39;24.0;18.78;21.66;16.99;17.87;21.87;24.94;29.28;29.44;24.18;19.87;24.05;19.72;20.62;20.2;29.1;27.83;27.54;27.83;30.63;32.73;32.8;31.12;30.6;27.49;24.37;25.86;23.46;21.76;20.81;21.39;30.62;27.21;30.55;29.39;26.2;25.81;26.54;24.87;25.4;28.28;28.03;21.6;24.38;25.86;27.99;24.47;31.26;30.8;30.94;28.87;27.4;26.3;25.45;23.29;30.57;35.05;39.14;30.41;36.71;34.5;22.36;24.52;21.14;22.09;28.58;28.59;25.12;16.01;15.92;19.71;21.0;21.53;22.05;25.8;16.47;18.34;16.08;21.51;20.67;19.06;21.38;18.77;20.46;18.31;22.14;20.81;19.0;20.27;18.46;19.8;21.9;17.94;23.09;22.51;26.36;20.02;19.89;16.56;20.13;23.88;24.41;31.61;37.12;36.58;39.82;15.93;20.86;25.39;26.04;16.41;25.04;23.14;24.74;22.29;31.24;24.37;28.07;28.7;31.53;30.73;33.74;21.26;22.01;22.32;28.94;19.47;18.83;20.8;23.07;25.15;23.5;22.54;27.81;18.63;21.57;26.42;26.9;27.34;19.54;18.9;38.51;36.74;25.81;25.39;23.06;22.04;28.82;27.57;29.25;21.2;24.27;28.8;29.73;34.82;27.94;42.48;52.64;54.13;56.04;27.47;25.85;22.69;26.74;26.46;27.45;23.61;23.9;27.98;26.97;20.01;19.11;22.15;28.18;18.6;21.7;20.87;22.54;25.25;27.74;29.06;21.39;19.21;20.1;20.34;20.12;20.3;23.22;25.84;24.32;25.52;32.82;39.44;35.66;22.94;21.83;25.35;26.58;22.25;31.86;34.49;42.43;48.91;52.13;47.54;29.9;26.63;27.83;29.8;24.4;22.85;22.26;19.18;24.86;24.43;22.86;27.76;26.11;30.38;33.53;30.0;39.49;44.35;46.19;49.19;31.22;32.25;31.66;26.99;29.96;31.61;32.08;30.61;35.09;36.96;42.72;49.33;31.48;26.14;28.21;26.67;32.5;27.84;30.76;28.73;32.8;29.25;24.2;40.28;46.37;23.92;23.08;26.47;28.49;23.49;31.34;26.13;28.77;26.44;28.99;29.04;25.34;30.75;25.83;26.49;26.87;28.93;24.13;27.44;19.17;28.11;26.28;26.51;25.63;21.76;24.15;28.65;32.0;30.78;21.18;20.77;21.01;21.02;22.49;33.09;22.52;23.18;23.06;37.51;25.77;27.24;31.08;25.04;26.5;28.72;25.67;26.0;21.96;22.5;22.6;23.17;23.32;28.04;23.15;22.08;22.94;26.9;28.52;24.89;22.56;26.42;23.01;31.74;26.1;23.35;37.59;34.76;37.83;38.89;52.5;64.65;69.87;68.62;29.56;30.36;25.33;29.21;25.7;32.25;25.25;24.56;29.44;33.23;29.44;29.65;29.64;28.9;27.75;28.08;23.93;36.38;35.19;38.64;33.1;29.51;31.54;27.72;27.71;27.76;28.6;25.51;36.47;33.69;34.48;31.72;37.69;45.18;50.26;52.89;54.05;33.28;30.39;27.11;24.36;29.95;27.87;27.92;26.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;9;10;7;5;12;6;9;12;12;10;9;12;7;7;8;9;9;7;9;11;12;10;7;5;8;12;10;9 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8;8;6;8;10;11;9;6;4;7;11;9;8 8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8;8;6;8;10;11;9;6;4;7;11;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GSN_C:LEU.8-.;4GSN_C:LEU.10-.;4GSN_C:SER.11-.;4GSN_C:PRO.12-.;4GSN_C:PRO.13-.;4GSN_C:CYS.14-.;4GSN_C:ARG.15-.;4GSN_C:ALA.16-.;4GSN_C:VAL.17-.;4GSN_C:ILE.33-.;4GSN_C:LEU.35-.;4GSN_C:HIS.40-.;4GSN_C:LEU.41-.;4GSN_C:PHE.45-.;4GSN_C:ASN.49-.;4GSN_C:GLN.51-.;4GSN_C:HIS.52-.;4GSN_C:THR.53-.;4GSN_C:ILE.54-.;4GSN_C:PRO.55-.;4GSN_C:VAL.56-.;4GSN_C:THR.65-.;4GSN_C:GLU.66-.;4GSN_C:SER.67-.;4GSN_C:HIS.68-.;4GSN_C:ALA.69-.;4GSN_C:ILE.70-.;4GSN_C:MET.71-.;4GSN_C:LEU.99-.;4GSN_C:GLU.102-.;4GSN_C:SER.103-.;4GSN_C:GLY.104-.;4GSN_C:PHE.107-.;4GSN_C:ALA.108-.;4GSN_C:MET.110-.;4GSN_C:ARG.111-.;4GSN_C:PHE.114-.;4GSN_C:GLU.115-.;4GSN_C:LEU.118-.;4GSN_C:PHE.119-.;4GSN_C:SER.160-.;4GSN_C:SER.163-.;4GSN_C:THR.164-.;4GSN_C:LEU.206-.;4GSN_D:ASN.96-.;4GSN_D:SER.97-.;4GSN_D:LEU.99-.;4GSN_D:HIS.100-.;4GSN_D:PHE.101-.;4GSN_D:GLU.102-.;4GSN_D:SER.103-.;4GSN_D:GLY.104-.;4GSN_D:VAL.105-.;4GSN_D:ARG.109-.;4GSN_D:LYS.135-.;4GSN_D:LEU.139-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 41.31;35.74;34.21;28.75;30.09;31.74;31.8;30.42;29.24;24.27;23.27;26.12;26.17;23.41;29.61;23.82;29.27;38.26;40.34;43.57 41.30999755859375;35.7400016784668;34.209999084472656;28.75;30.09000015258789;31.740001678466797;31.799999237060547;30.420000076293945;29.240001678466797;24.270000457763672;23.270000457763672;26.1200008392334;26.170000076293945;23.40999984741211;29.610000610351562;23.81999969482422;29.270000457763672;38.26000213623047;40.34000015258789;43.56999969482422 25.25;24.815000534057617;24.074999809265137;23.170000076293945;24.40999984741211;25.31999969482422;24.34000015258789;24.34000015258789;26.170000076293945;23.59000015258789;24.270000457763672;26.059999465942383;25.030000686645508;23.81999969482422;23.81999969482422;26.155000686645508;27.84000015258789;27.989999771118164;27.920000076293945;28.010000228881836 False 20.0 20.0 0.0 0.311518907546997 1.5082602500915527 2.3 0.2254 0.1733 4.73 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 2.85 7260.0 1.2436748160895523 37.13300223480967 33.255001068115234 2.3 2.3 3.300 4GSN True 0.0520999999999999 False False 4GSN_GSH_I 4gsn 2012-08-28 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.3 4gsn__2__1.C__1.I 4gsn 2 artifact 27 14 1.C C 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.C;1.D C;D 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.I C 2 4gsn__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 14.621350000000001;-28.577349999999996;27.707600000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 14 1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_66_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_111_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_111_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_13_type:hydrophobic_contacts;1.C_107_type:hydrophobic_contacts;1.C_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_68_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.C;1.D C;D 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.M C 5 1.C_54_53;1.C_66_65;1.C_52_51;1.C_13_12;1.C_111_110;1.C_68_67;1.C_40_39;1.C_67_66;1.C_107_106 1.C_11_10;1.C_12_11;1.C_13_12;1.C_35_34;1.C_40_39;1.C_41_40;1.C_51_50;1.C_52_51;1.C_53_52;1.C_54_53;1.C_55_54;1.C_65_64;1.C_66_65;1.C_67_66;1.C_68_67;1.C_102_101;1.C_103_102;1.C_107_106;1.C_110_109;1.C_111_110;1.C_115_114;1.C_119_118;1.D_100_99;1.D_101_100;1.D_104_103;1.D_109_108;1.D_139_138 15.0 1.7 18.0 1.46 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['97.34', '105.23'] ['40.95', '38.60'] ['0.57', '0.55'] ['1.82', '3.84'] ['135.72', '-44.19'] ['CD1,N2', 'C2,N3', 'CB2,SG2'] ['1901', '1637', '136'] ['1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['3.91', '4.08', '-2.04'] ['1.42', '1.42', '1.77'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '114.19', '112.74'] ['2.33', '1.12', '3.47'] ['0.77', '1.01', '0.23'] ['-2.09', '-3.66', '2.18'] ['108.97', '110.08', '120.32'] Fail GSH -976733 35 4GSN__J__GSH 0.899 0.178 56.52 1.0 20.0 1.0 D 301.0 J 2.0 . True 0.11;0.124;0.187;0.191;0.152;0.205;0.215;0.124;0.146;0.127;0.097;0.172;0.172;0.139;0.209;0.207;0.162;0.151;0.171;0.18;0.145;0.207;0.174;0.21;0.199;0.116;0.098;0.144;0.1;0.136;0.103;0.117;0.119;0.164;0.161;0.165;0.119;0.108;0.141;0.176;0.19;0.234;0.158;0.208;0.22;0.162;0.12;0.122;0.15;0.186;0.302;0.141;0.138;0.192;0.12 -0.505;-0.179;0.757;0.882;0.296;0.462;1.326;-0.079;0.117;-0.511;-0.901;0.481;0.481;0.069;1.336;1.302;0.926;-0.167;0.721;0.756;-0.006;1.125;0.603;1.18;1.183;-0.412;-0.855;0.11;-0.598;-0.174;-0.47;-0.429;-0.264;-0.081;0.433;0.455;-0.205;-0.696;0.102;0.554;0.263;1.64;0.47;1.353;1.593;0.49;-0.612;-0.27;-0.266;0.738;3.126;0.102;0.053;1.019;-0.477 0.963;0.968;0.983;0.966;0.97;0.941;0.968;0.991;0.967;0.972;0.968;0.927;0.946;0.94;0.98;0.951;0.943;0.964;0.948;0.973;0.911;0.918;0.925;0.934;0.919;0.939;0.953;0.935;0.963;0.967;0.981;0.981;0.93;0.93;0.963;0.956;0.986;0.97;0.959;0.976;0.969;0.968;0.979;0.958;0.959;0.947;0.949;0.958;0.91;0.959;0.948;0.93;0.96;0.964;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.89;32.22;34.15;35.58;26.94;26.95;28.95;28.59;29.73;34.59;32.97;25.48;40.16;50.54;25.81;25.39;23.06;22.04;28.82;27.57;29.25;21.2;22.61;27.57;24.38;26.97;23.09;28.68;28.38;27.8;28.07;28.31;24.02;25.27;27.0;27.71;27.57;31.93;37.72;30.91;37.41;31.75;33.69;24.27;28.8;29.73;34.82;27.94;42.48;52.64;54.13;56.04;27.47;25.85;22.69;26.74;26.46;27.45;23.61;23.9;27.98;26.97;28.55;31.48;28.43;32.08;31.52;35.63;27.0;20.82;24.6;21.46;24.12;27.39;25.39;30.13;30.51;32.36;36.64;33.34;35.8;38.02;37.16;33.23;36.3;37.75;31.55;35.41;49.13;54.59;52.48;47.23;54.19;54.55;55.05;53.39;55.11;53.31;50.79;55.24;53.15;57.63;58.37;58.77;46.28;48.26;45.01;40.51;52.63;55.95;41.84;36.5;39.15;42.29;34.7;38.49;37.7;34.69;35.68;38.85;43.42;33.74;39.97;35.12;37.13;44.8;44.28;42.73;49.84;64.34;38.31;38.78;36.57;36.81;38.51;46.41;47.46;45.37;44.65;38.14;45.27;34.99;38.44;42.79;44.69;32.0;41.22;38.78;41.21;43.53;40.73;44.43;35.57;71.46;71.81;72.4;66.81;54.67;59.41;55.68;60.63;77.54;71.9;70.52;69.15;65.64;63.44;61.67;63.54;65.08;60.6;61.15;61.43;55.55;58.56;61.41;57.26;60.89;58.19;62.69;64.0;66.3;67.91;64.68;60.48;60.26;54.59;75.56;69.36;65.83;64.77;64.65;57.3;54.26;56.29;55.59;55.15;56.1;63.58;57.99;56.42;57.88;57.72;59.9;64.27;55.14;50.07;48.31;48.61;49.58;44.04;45.91;43.85;42.3;43.66;47.62;51.06;47.19;46.1;56.92;60.35;60.69;60.53;60.73;61.52;43.81;42.35;42.59;48.97;46.83;45.82;46.01;42.38;44.32;39.89;41.66;48.66;49.24;52.17;49.43;41.85;44.42;44.42;39.84;42.92;39.03;39.17;46.62;47.18;44.92;46.62;49.14;49.67;48.12;44.26;46.11;42.98;40.76;52.15;57.21;49.87;39.58;34.07;34.23;33.38;36.31;39.41;46.96;46.94;47.41;32.89;32.6;39.09;31.68;35.11;37.75;35.7;36.29;33.19;33.92;37.21;36.12;35.87;38.9;38.69;38.8;30.97;32.69;33.98;32.64;32.2;35.23;37.45;37.1;34.92;37.63;39.91;37.26;41.7;32.62;36.8;40.74;41.76;31.77;34.36;51.83;46.91;22.52;23.18;23.06;37.51;25.77;27.24;31.08;25.04;23.35;37.59;34.76;37.83;38.89;52.5;64.65;69.87;68.62;29.56;30.36;25.33;29.21;25.7;32.25;25.25;24.56;29.44;33.23;27.69;28.94;35.75;38.23;28.86;30.33;30.56;42.15;39.52;33.25;36.63;28.46;28.97;36.07;37.86;27.81;34.85;39.13;43.38;36.22;32.92;34.64;55.32;49.11;38.64;40.16;40.03;41.21;39.52;45.77;46.11;49.66;51.35;52.92;51.47;40.25;46.67;49.8;54.86;41.2;42.26;44.88;40.08;46.24;39.78;40.1;42.36;44.86;50.56;55.5;46.72;58.88;68.6;67.8;74.21;51.36;55.18;60.88;67.1;50.14;53.12;46.92;51.01;58.07;59.49;58.54;63.0;63.49;67.46;72.48;65.12;73.37;65.95;69.99;34.34;36.23;36.66;28.9;41.31;48.8;31.96;38.24;38.37;34.7;40.07;40.24;31.86;35.96;36.39;39.49;34.78;36.94;30.49;55.37;56.02;56.14;53.05;44.59;43.47;45.13;41.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;7;9;11;12;10;7;5;8;12;9;9;9;7;8;8;7;12;6;8;9;9;11;9;12;9;10;11;8;9;8;8;8;10;7;11;6;9;9;9;10;7;5;12;6;9;12;12;10;9;12;7;7;8;9 8;6;8;10;11;9;6;4;7;11;8;8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8 8;6;8;10;11;9;6;4;7;11;8;8;8;6;7;7;6;11;5;7;8;8;10;8;11;8;9;10;7;8;7;7;7;9;6;10;5;8;8;8;9;6;4;11;5;8;11;11;9;8;11;6;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4GSN_C:ASN.96-.;4GSN_C:SER.97-.;4GSN_C:LEU.99-.;4GSN_C:HIS.100-.;4GSN_C:PHE.101-.;4GSN_C:GLU.102-.;4GSN_C:SER.103-.;4GSN_C:GLY.104-.;4GSN_C:VAL.105-.;4GSN_C:ARG.109-.;4GSN_C:LEU.139-.;4GSN_D:LEU.8-.;4GSN_D:LEU.10-.;4GSN_D:SER.11-.;4GSN_D:PRO.12-.;4GSN_D:PRO.13-.;4GSN_D:CYS.14-.;4GSN_D:ARG.15-.;4GSN_D:ALA.16-.;4GSN_D:VAL.17-.;4GSN_D:ILE.33-.;4GSN_D:LEU.35-.;4GSN_D:HIS.40-.;4GSN_D:LEU.41-.;4GSN_D:PHE.45-.;4GSN_D:ASN.49-.;4GSN_D:GLN.51-.;4GSN_D:HIS.52-.;4GSN_D:THR.53-.;4GSN_D:ILE.54-.;4GSN_D:PRO.55-.;4GSN_D:VAL.56-.;4GSN_D:THR.65-.;4GSN_D:GLU.66-.;4GSN_D:SER.67-.;4GSN_D:HIS.68-.;4GSN_D:ALA.69-.;4GSN_D:ILE.70-.;4GSN_D:MET.71-.;4GSN_D:LEU.99-.;4GSN_D:GLU.102-.;4GSN_D:SER.103-.;4GSN_D:GLY.104-.;4GSN_D:PHE.107-.;4GSN_D:ALA.108-.;4GSN_D:MET.110-.;4GSN_D:ARG.111-.;4GSN_D:PHE.114-.;4GSN_D:GLU.115-.;4GSN_D:LEU.118-.;4GSN_D:PHE.119-.;4GSN_D:SER.160-.;4GSN_D:SER.163-.;4GSN_D:THR.164-.;4GSN_D:LEU.206-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 59.0;55.54;53.72;49.8;56.87;54.51;51.42;47.03;42.61;49.33;53.88;55.8;55.69;54.59;56.96;60.05;64.49;68.78;69.1;71.15 59.0;55.540000915527344;53.720001220703125;49.79999923706055;56.869998931884766;54.5099983215332;51.42000198364258;47.029998779296875;42.6099967956543;49.32999801635742;53.880001068115234;55.79999923706055;55.689998626708984;54.59000015258789;56.96000289916992;60.04999923706055;64.48999786376953;68.77999877929688;69.0999984741211;71.1500015258789 35.11499786376953;38.21999931335449;39.58000183105469;40.15999984741211;38.744998931884766;39.52000045776367;43.92499923706055;45.81999969482422;46.0099983215332;46.0099983215332;48.970001220703125;51.81999969482422;53.55500030517578;48.970001220703125;46.28000259399414;53.880001068115234;55.79999923706055;55.54999923706055;58.375;51.44500160217285 False 20.0 20.0 0.0 0.302685022354126 1.5082602500915527 2.3 0.2254 0.1733 4.73 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 2.85 7260.0 1.2436748160895523 37.13300223480967 33.255001068115234 2.3 2.3 3.300 4GSN True 0.0520999999999999 False False 4GSN_GSH_J 4gsn 2012-08-28 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.3 4gsn__2__1.D__1.J 4gsn 2 artifact 27 12 1.D D 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.C;1.D C;D 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.J D 2 4gsn__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 24.07765;-43.66245;39.66945 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 12 1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_66_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_111_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_111_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_13_type:hydrophobic_contacts;1.D_107_type:hydrophobic_contacts;1.D_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_52_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_68_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.C;1.D C;D 1;1 220;220 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q9GPL8 1.D_40_39;1.D_107_106;1.D_66_65;1.D_54_53;1.D_111_110;1.D_68_67;1.D_67_66;1.D_13_12;1.D_52_51 1.C_100_99;1.C_101_100;1.C_104_103;1.C_105_104;1.C_139_138;1.D_11_10;1.D_12_11;1.D_13_12;1.D_35_34;1.D_40_39;1.D_41_40;1.D_51_50;1.D_52_51;1.D_53_52;1.D_54_53;1.D_55_54;1.D_65_64;1.D_66_65;1.D_67_66;1.D_68_67;1.D_102_101;1.D_103_102;1.D_107_106;1.D_110_109;1.D_111_110;1.D_115_114;1.D_119_118 15.0 1.68 18.0 1.55 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C2,CA2,CB2,SG2'] ['55', '677', '116'] ['96.55', '104.15', '76.68'] ['39.94', '37.57', '38.50'] ['0.79', '0.02', '6.47'] ['1.82', '3.84', '2.59'] ['134.36', '-45.78', '158.74'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.81', '4.01'] ['1.42', '1.42'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '34', '303'] ['113.84', '116.54', '114.19', '112.74'] ['2.33', '2.02', '1.12', '3.47'] ['1.27', '0.17', '1.42', '0.07'] ['-2.30', '2.01', '-4.02', '2.09'] ['108.47', '120.59', '109.67', '119.98'] Fail GSH -977024 326 7GSS__C__GSH 0.94 0.112 27.89 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.101;0.106;0.09;0.114;0.055;0.084;0.068;0.138;0.123;0.169;0.079;0.089;0.065;0.13;0.147;0.124;0.097;0.105;0.114;0.113;0.078;0.128;0.174;0.072;0.098;0.058;0.123;0.106;0.093;0.136;0.08;0.077;0.072;0.103;0.104 -0.625;-0.572;-0.936;-0.698;-1.194;-1.129;-1.074;-0.145;-0.123;-0.107;-0.84;-0.859;-1.032;-0.393;0.02;-0.112;-1.068;-0.547;-0.624;-0.36;-0.998;-0.105;0.535;-1.298;-0.928;-1.287;-0.416;-0.527;-0.767;0.115;-0.982;-0.838;-1.298;-0.639;-0.975 0.955;0.933;0.963;0.935;0.984;0.972;0.988;0.98;0.914;0.912;0.961;0.954;0.978;0.901;0.945;0.963;0.963;0.961;0.963;0.961;0.973;0.969;0.963;0.99;0.963;0.982;0.964;0.948;0.948;0.962;0.968;0.967;0.982;0.96;0.93 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.33;19.39;21.09;26.76;20.07;20.5;17.53;21.21;19.09;16.54;23.11;20.58;20.73;21.55;20.13;20.98;25.52;28.26;21.46;23.83;23.81;19.16;24.49;20.06;18.91;18.5;17.71;19.52;18.91;24.87;15.71;17.02;15.9;17.54;19.13;20.64;20.15;25.33;26.28;21.87;21.23;15.58;13.41;15.18;11.58;15.65;16.48;19.5;25.89;16.09;9.29;12.01;14.28;14.8;14.78;16.06;20.77;18.55;17.42;17.77;18.06;18.1;11.57;15.01;14.06;17.41;16.65;18.75;15.77;12.35;33.45;34.95;35.82;40.73;25.96;28.15;24.3;26.38;24.92;25.58;24.82;24.55;24.5;16.18;29.35;29.18;29.19;28.81;32.27;32.6;30.4;31.74;44.89;19.45;19.61;22.32;24.16;18.24;20.88;19.15;16.79;20.14;23.94;17.45;21.91;17.18;20.67;14.23;20.58;21.76;18.78;21.27;23.49;25.15;30.08;24.94;23.66;23.2;24.35;24.99;25.34;34.27;38.46;29.37;19.67;20.32;19.59;13.96;20.67;19.68;15.97;17.51;19.28;18.59;18.4;17.8;17.43;16.22;16.61;21.01;19.59;18.09;14.37;22.23;19.76;20.43;20.32;20.01;15.07;16.83;18.91;23.42;10.88;16.16;16.54;14.97;18.5;16.21;18.79;18.13;16.25;16.08;15.25;18.17;13.19;7.39;20.51;19.58;16.17;15.81;15.98;17.43;18.38;11.25;15.23;17.51;17.13;16.0;15.99;14.76;19.02;14.83;14.86;17.47;15.33;12.56;13.48;14.5;13.37;9.96;15.04;17.14;15.9;19.09;19.47;19.53;11.16;14.99;19.1;13.59;15.28;18.0;14.8;13.31;18.11;16.84;17.05;18.42;19.44;22.15;23.51;19.21;13.18;8.59;12.6;15.5;13.37;13.36;17.43;19.08;19.07;17.14;16.19;17.96;19.89;21.04;18.92;20.99;21.25;24.32;19.96;20.86;26.35;26.7;31.36;35.46;26.41;29.45;29.18;29.71;24.46;24.25;24.53;22.84;22.66;19.44;22.17;21.54;20.85;19.84;21.74;14.35;21.48;23.47;27.28;30.67;12.92;14.26;16.41;13.77;15.86;19.55;16.36;22.71;17.71;18.03;18.82;19.15;19.78;15.97;16.63;18.74;13.62;11.92;19.61;17.27;20.26;15.05;16.03;17.29;14.38;17.59;23.76;24.47;26.23;19.37;23.07;24.22;22.06;21.61;22.51;25.2;23.72;29.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;5;10;9;10 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;9 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7GSS_A:TYR.7-.;7GSS_A:PHE.8-.;7GSS_A:VAL.10-.;7GSS_A:ARG.11-.;7GSS_A:GLY.12-.;7GSS_A:ARG.13-.;7GSS_A:CYS.14-.;7GSS_A:LEU.17-.;7GSS_A:TRP.38-.;7GSS_A:LYS.44-.;7GSS_A:CYS.47-.;7GSS_A:TYR.49-.;7GSS_A:GLY.50-.;7GSS_A:GLN.51-.;7GSS_A:LEU.52-.;7GSS_A:PRO.53-.;7GSS_A:LYS.54-.;7GSS_A:TYR.63-.;7GSS_A:GLN.64-.;7GSS_A:SER.65-.;7GSS_A:ASN.66-.;7GSS_A:THR.67-.;7GSS_A:ILE.68-.;7GSS_A:GLU.97-.;7GSS_A:ARG.100-.;7GSS_A:CYS.101-.;7GSS_A:ILE.104-.;7GSS_A:TYR.108-.;7GSS_A:ASN.204-.;7GSS_A:GLY.205-.;7GSS_B:ASP.94-.;7GSS_B:GLY.95-.;7GSS_B:GLU.97-.;7GSS_B:ASP.98-.;7GSS_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.58;29.09;24.28;23.65;20.14;26.36;25.05;26.81;26.81;28.33;28.66;28.97;27.98;28.65;36.76;27.64;28.53;32.82;32.89;30.81 23.579999923706055;29.09000015258789;24.280000686645508;23.649999618530273;20.14000129699707;26.35999870300293;25.049999237060547;26.809999465942383;26.809999465942383;28.329999923706055;28.65999984741211;28.969999313354492;27.979999542236328;28.649999618530273;36.76000213623047;27.64000129699707;28.530000686645508;32.81999969482422;32.88999938964844;30.809999465942383 18.170000076293945;19.020000457763672;18.399999618530273;17.469999313354492;18.96500015258789;19.670000076293945;20.545000076293945;23.11500072479248;23.829999923706055;23.53499984741211;24.09500026702881;24.81999969482422;24.349998474121094;22.84000015258789;21.469999313354492;25.019999504089355;25.579999923706055;25.34000015258789;25.34000015258789;26.809999465942383 False 20.0 20.0 0.0 0.1558058261871338 0.552264928817749 2.2 0.2590 0.218 6.58 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.03 1.67 3545.0 2.0912363427552214 24.77899020051082 22.920000076293945 2.2 2.2 3.3 7GSS True 0.041 False True 7GSS_GSH_C 7gss 1997-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.2 2.2 7gss__1__1.A__1.C 7gss 1 artifact 17 12 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C A 2 7gss__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 79.63104999999999;43.920249999999996;4.2385 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.H A;B 4;4 1.A_38_37;1.A_65_64;1.A_66_65;1.A_52_51;1.A_13_12;1.A_44_43;1.A_51_50;1.A_64_63 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.B_94_93;1.B_98_97 15.0 0.68 18.0 0.66 23.0 Pass GSH -977026 328 7GSS__E__GSH 0.907 0.132 30.47 1.0 20.0 1.0 B 210.0 E 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7GSS_A:ASP.94-.;7GSS_A:GLY.95-.;7GSS_A:GLU.97-.;7GSS_A:ASP.98-.;7GSS_A:LYS.102-.;7GSS_B:TYR.7-.;7GSS_B:PHE.8-.;7GSS_B:VAL.10-.;7GSS_B:ARG.11-.;7GSS_B:GLY.12-.;7GSS_B:ARG.13-.;7GSS_B:CYS.14-.;7GSS_B:LEU.17-.;7GSS_B:TRP.38-.;7GSS_B:LYS.44-.;7GSS_B:CYS.47-.;7GSS_B:TYR.49-.;7GSS_B:GLY.50-.;7GSS_B:GLN.51-.;7GSS_B:LEU.52-.;7GSS_B:PRO.53-.;7GSS_B:LYS.54-.;7GSS_B:TYR.63-.;7GSS_B:GLN.64-.;7GSS_B:SER.65-.;7GSS_B:ASN.66-.;7GSS_B:THR.67-.;7GSS_B:ILE.68-.;7GSS_B:GLU.97-.;7GSS_B:ARG.100-.;7GSS_B:CYS.101-.;7GSS_B:ILE.104-.;7GSS_B:TYR.108-.;7GSS_B:ASN.204-.;7GSS_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 23.92;29.01;26.92;25.98;27.46;28.3;27.92;29.52;29.01;29.5;31.44;32.57;33.32;29.01;39.91;31.65;32.01;33.58;33.61;34.68 23.920000076293945;29.010000228881836;26.920000076293945;25.979999542236328;27.459999084472656;28.299999237060547;27.920000076293945;29.520000457763672;29.010000228881836;29.5;31.440000534057617;32.56999969482422;33.31999969482422;29.010000228881836;39.90999984741211;31.649999618530273;32.0099983215332;33.58000183105469;33.6099967956543;34.68000030517578 18.934999465942383;18.85999870300293;18.904998779296875;19.315000534057617;18.420000076293945;20.21000099182129;20.6200008392334;21.864999771118164;23.389999389648438;22.170000076293945;24.414999961853027;25.389999389648438;24.90999984741211;22.665000915527344;22.0;26.41999912261963;27.290000915527344;27.100000381469727;29.010000228881836;27.100000381469727 False 20.0 20.0 0.0 0.1551826000213623 0.552264928817749 2.2 0.2590 0.218 6.58 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.03 1.67 3545.0 2.0912363427552214 24.77899020051082 22.920000076293945 2.2 2.2 3.3 7GSS True 0.041 False True 7GSS_GSH_E 7gss 1997-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.2 2.2 7gss__1__1.B__1.E 7gss 1 artifact 17 12 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E B 2 7gss__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 57.67109999999999;43.94015;-2.7616499999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.H A;B 4;4 1.B_65_64;1.B_66_65;1.B_97_96;1.B_64_63;1.B_51_50;1.B_44_43;1.B_13_12;1.B_52_51 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107 15.0 0.68 18.0 0.66 23.0 Pass GSH -986659 77 4YSL__D__GSH 0.857 0.224 48.47 0.922 20.0 1.0 A 302.0 D 3.0 . True 0.077;0.076;0.071;0.053;0.067;0.05;0.065;0.089;0.091;0.07;0.06;0.063;0.057;0.071;0.057;0.063;0.085;0.064;0.056;0.076;0.064;0.054;0.05;0.072;0.051;0.062;0.08;0.064;0.065;0.057;0.062;0.062;0.076;0.082;0.115;0.089;0.074;0.078;0.063;0.075;0.047;0.059 -0.13;-0.183;-0.341;-0.731;-0.436;-1.081;-0.475;0.164;-0.113;-0.377;-0.574;-0.493;-0.518;-0.466;-0.636;-0.581;0.135;-0.37;-0.66;-0.154;-0.742;-0.628;-0.836;-0.509;-0.722;-0.535;-0.018;-0.495;-0.531;-0.863;-0.777;-0.624;-0.183;-0.208;-0.045;-0.015;-0.269;-0.24;-0.78;-0.424;-0.823;-1.025 0.964;0.964;0.937;0.972;0.952;0.973;0.954;0.911;0.929;0.921;0.961;0.97;0.966;0.958;0.98;0.973;0.945;0.967;0.976;0.951;0.96;0.982;0.961;0.968;0.986;0.957;0.903;0.981;0.976;0.971;0.96;0.952;0.924;0.927;0.945;0.933;0.932;0.956;0.955;0.931;0.977;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.74;23.24;26.67;29.86;31.7;23.34;25.83;22.19;21.32;22.87;24.88;27.78;21.25;19.82;19.5;22.05;23.03;24.9;21.68;20.07;24.59;20.49;20.38;21.42;20.84;18.4;18.18;18.85;20.23;19.29;18.35;20.8;20.74;17.69;18.96;20.9;22.87;22.85;30.56;22.64;24.29;26.52;21.48;20.06;19.49;21.21;19.83;21.19;19.12;21.79;18.78;21.07;19.47;21.22;21.17;24.4;24.76;21.85;23.48;27.16;26.6;24.76;23.15;28.31;28.02;21.19;20.65;23.87;20.21;21.43;19.52;22.79;19.5;21.24;21.2;15.79;17.67;16.33;18.59;18.43;17.67;19.06;19.25;20.35;21.84;18.53;17.29;19.74;19.82;18.97;21.36;19.49;15.18;15.76;16.37;17.13;17.69;17.02;17.63;19.59;17.37;21.88;18.1;21.52;18.15;16.72;16.49;17.69;17.39;17.39;17.25;17.25;15.95;16.71;18.37;15.99;18.48;19.25;20.34;19.94;21.35;21.43;19.27;19.06;19.45;21.78;21.07;24.85;22.91;23.83;26.21;25.07;24.14;29.36;18.0;19.13;16.06;17.79;16.53;17.66;14.93;16.07;17.47;16.5;17.32;17.43;17.91;17.54;17.52;18.91;16.09;17.39;20.49;20.02;17.53;19.71;20.75;22.87;26.45;28.01;25.54;18.0;19.69;24.14;23.21;19.34;19.73;22.67;22.64;26.44;27.69;26.16;27.17;24.33;27.05;17.6;14.89;15.91;16.6;16.2;16.08;17.94;18.03;17.86;17.76;19.37;19.48;19.87;20.71;18.55;17.94;16.86;20.35;17.36;19.5;20.43;17.97;19.03;22.03;23.0;22.21;26.98;26.78;22.92;21.96;25.26;28.25;23.24;21.46;24.13;32.79;20.19;17.15;16.73;20.01;16.46;16.91;16.54;21.7;18.34;19.85;20.19;16.88;16.36;18.63;16.64;17.7;20.06;17.76;16.87;18.42;16.4;18.17;17.86;17.39;16.54;17.5;16.65;19.23;20.43;18.05;16.31;19.13;19.13;17.39;17.77;21.74;23.38;21.87;21.5;21.52;18.81;18.62;21.39;21.48;17.04;22.11;21.13;22.55;20.63;21.6;31.73;28.65;22.16;26.33;23.97;25.86;23.13;30.02;42.84;23.19;22.96;25.16;32.19;31.4;31.21;27.64;27.41;41.18;48.74;72.66;84.36;59.78;30.25;33.07;32.01;25.68;32.23;33.27;45.46;51.22;27.74;22.7;22.96;23.25;21.5;27.16;28.06;22.29;21.34;23.74;22.86;29.11;33.0;30.83;21.85;24.5;21.13;22.37;23.05;26.07;23.39;23.65;20.92;21.8;19.84;21.67;22.21;24.16;20.12;26.3;19.27;19.94;22.96;22.47;22.91;24.26;21.54;23.95;27.75;24.26;23.3;26.68;24.01;26.81;28.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;F 6;8;7;8;11;8;11;6;9;11;11;8;5;9;8;12;13;5;8;6;12;7;9;9;7;11;13;11;9;12;12;9;8;9;10;9;8;8;9;9;7;10 5;7;6;7;10;7;10;5;8;10;10;7;4;8;7;11;12;4;7;5;11;6;8;8;6;10;12;10;8;11;11;8;7;8;9;8;7;7;8;8;6;9 5;7;6;7;10;7;10;5;8;10;10;7;4;8;7;11;12;4;7;5;11;6;8;8;6;10;12;10;8;11;11;8;7;8;9;8;7;7;8;8;6;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YSL_A:ALA.16-.;4YSL_A:THR.17-.;4YSL_A:SER.18-.;4YSL_A:THR.19-.;4YSL_A:HIS.74-.;4YSL_A:VAL.75-.;4YSL_A:HIS.76-.;4YSL_A:ALA.77-.;4YSL_A:ASP.78-.;4YSL_A:HIS.79-.;4YSL_A:HIS.149-.;4YSL_A:THR.150-.;4YSL_A:GLY.169-.;4YSL_A:ASP.170-.;4YSL_A:THR.171-.;4YSL_A:PHE.173-.;4YSL_A:TYR.177-.;4YSL_A:GLY.178-.;4YSL_A:THR.179-.;4YSL_A:ALA.180-.;4YSL_A:ARG.181-.;4YSL_A:CYS.182-.;4YSL_A:ASP.183-.;4YSL_A:LEU.192-.;4YSL_A:CYS.211-.;4YSL_A:HIS.212-.;4YSL_A:TYR.214-.;4YSL_A:HIS.236-.;4YSL_A:MET.249-.;4YSL_A:ARG.250-.;4YSL_A:ARG.253-.;4YSL_A:ASP.254-.;4YSL_A:THR.256-.;4YSL_A:LEU.257-.;4YSL_A:GLU.258-.;4YSL_A:MET.259-.;4YSL_A:PRO.260-.;4YSL_A:VAL.261-.;4YSL_A:LEU.262-.;4YSL_A:ILE.263-.;4YSL_A:SER.266-.;4YSL_B:LYS.44-. 0.0 0.0 1.0 0.0 0.0 False True D . 3.0 20.0 20.0 3.0 False 71.65;67.84;61.64;40.62;38.0;46.02;49.98;50.6;35.45;31.56;37.96;45.96;30.05;30.41;35.04;49.49;49.35;67.01;67.43;39.46 71.6500015258789;67.84000396728516;61.63999938964844;40.619998931884766;38.0;46.02000045776367;49.980003356933594;50.599998474121094;35.45000076293945;31.559999465942383;37.96000289916992;45.96000289916992;30.049999237060547;30.40999984741211;35.040000915527344;49.4900016784668;49.349998474121094;67.01000213623047;67.43000030517578;39.46000289916992 29.85999870300293;28.059999465942383;27.15999984741211;27.52500057220459;24.8799991607666;28.059999465942383;26.44999885559082;25.260000228881836;25.895000457763672;24.135001182556152;22.91499900817871;22.869998931884766;21.239999771118164;21.31999969482422;21.459999084472656;22.914999961853027;21.8100004196167;21.510000228881836;23.045000076293945;21.100000381469727 False 20.0 20.0 0.0 0.4646692276000976 1.3556466102600098 1.46 0.2037 0.1765 1.98 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.14 0.51 5525.0 0.9651593260203754 28.145611197215896 25.40999984741211 1.4618 1.46 4YSL True 0.0272 False False 4YSL_GSH_D 4ysl 2015-03-17 dimeric X-RAY DIFFRACTION HYDROLASE 1.4618 4ysl__1__1.A__1.C_1.D 4ysl 1 ion 37 17 1.A A 1 294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.A;1.B A;B 1;1 294;294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3;CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.C;1.D A;A 2;3 4ysl__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -26.755000000000003;26.6613;-17.42255 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 26 12 1.A_179_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_214_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_214_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_214_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_261_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_250_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_250_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_262_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_177_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_253_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.A;1.B A;B 1;1 294;294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3;CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.G;1.C A;A 4;2 1.A_253_252;1.A_214_213;1.A_262_261;1.A_250_249;1.A_177_176;1.A_261_260;1.A_179_178;1.A_181_180 1.A_17_16;1.A_74_73;1.A_76_75;1.A_77_76;1.A_78_77;1.A_149_148;1.A_170_169;1.A_173_172;1.A_177_176;1.A_179_178;1.A_180_179;1.A_181_180;1.A_184_183;1.A_212_211;1.A_214_213;1.A_236_235;1.A_250_249;1.A_253_252;1.A_254_253;1.A_257_256;1.A_258_257;1.A_259_258;1.A_260_259;1.A_261_260;1.A_262_261;1.B_44_43 14.0 1.95 18.0 2.6 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['42', '47', '116'] ['67.36', '43.07', '77.95'] ['30.12', '27.19', '41.02'] ['5.95', '7.08', '3.63'] ['2.38', '4.26', '4.31'] ['-152.23', '86.61', '161.59'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3'] ['1901', '6970', '34', '1637', '303'] ['1.34', '1.45', '1.53', '1.33', '1.51'] ['0.02', '0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['3.60', '-2.02', '2.21', '5.49', '2.09'] ['1.41', '1.41', '1.55', '1.45', '1.55'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '34', '85', '3515', '366', '1637', '655', '241', '303', '9832'] ['113.84', '111.28', '109.76', '120.45', '116.54', '122.99', '121.37', '113.06', '112.74', '123.30'] ['2.33', '1.43', '2.06', '2.10', '2.02', '2.15', '2.48', '3.08', '3.47', '2.49'] ['5.49', '1.21', '0.01', '0.01', '4.97', '0.60', '0.43', '1.37', '0.16', '0.00'] ['-4.11', '-2.52', '3.62', '-2.07', '7.08', '-4.64', '-2.58', '3.66', '2.90', '-2.06'] ['104.25', '107.69', '117.23', '116.09', '130.81', '113.02', '114.98', '124.33', '122.81', '118.15'] Fail GSH -986661 79 4YSL__F__GSH 0.826 0.239 46.52 0.88 20.0 1.0 B 302.0 F 3.0 . True 0.073;0.074;0.069;0.071;0.072;0.083;0.086;0.057;0.072;0.073;0.086;0.055;0.058;0.058;0.054;0.056;0.071;0.061;0.06;0.058;0.051;0.071;0.043;0.041;0.068;0.057;0.061;0.077;0.064;0.058;0.05;0.055;0.08;0.084;0.096;0.085;0.08;0.073;0.062;0.073;0.067 -0.791;-0.203;-0.35;-0.341;-0.279;-0.12;0.0;-0.633;-0.252;-0.43;-0.061;-0.673;-0.612;-0.497;-0.765;-0.66;-0.327;-0.603;-0.455;-0.612;-0.767;-0.621;-0.975;-0.995;-0.63;-0.533;-0.554;-0.111;-0.495;-0.846;-0.984;-0.748;-0.088;-0.148;-0.339;-0.101;-0.137;-0.39;-0.81;-0.487;-0.422 0.913;0.915;0.955;0.957;0.948;0.926;0.963;0.964;0.965;0.936;0.935;0.969;0.973;0.976;0.976;0.988;0.96;0.957;0.979;0.975;0.979;0.948;0.985;0.972;0.973;0.985;0.948;0.952;0.961;0.97;0.97;0.963;0.945;0.941;0.949;0.915;0.967;0.97;0.972;0.942;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.98;23.9;27.69;24.54;22.98;27.72;24.47;26.17;29.47;24.64;24.41;30.14;31.78;29.49;23.36;24.03;21.58;21.47;23.84;25.2;29.99;20.62;20.94;19.89;23.02;23.63;24.87;21.83;20.28;25.24;20.88;20.67;21.19;20.75;18.64;18.2;19.89;20.4;20.22;19.74;20.74;21.49;17.72;19.61;20.66;22.36;24.15;27.91;21.6;23.46;25.88;21.91;19.13;20.14;20.66;19.33;21.06;19.2;22.87;18.8;21.54;19.01;20.1;19.65;22.78;23.2;22.14;24.77;24.91;26.84;24.27;22.88;28.7;26.95;20.58;20.89;23.49;21.27;21.01;18.86;23.06;19.53;21.55;18.99;16.45;17.67;15.49;18.0;18.75;17.51;18.93;19.52;19.89;21.29;18.9;16.84;19.68;20.33;18.78;20.22;18.87;15.09;15.02;16.36;17.95;17.01;17.42;18.15;20.56;17.09;21.78;18.53;21.03;17.67;16.78;16.47;16.89;17.86;17.51;17.74;17.18;16.05;17.14;18.86;16.92;18.63;21.0;20.6;20.74;21.55;22.04;18.94;18.25;17.54;21.1;20.35;24.12;22.82;24.09;26.17;25.11;23.09;28.59;17.87;19.59;16.77;17.42;16.69;19.25;15.44;15.76;18.42;16.32;18.01;17.02;18.96;17.04;17.16;17.99;15.61;17.85;20.48;19.54;18.05;18.74;21.1;23.3;27.44;26.93;26.16;19.11;19.49;23.56;22.88;18.35;20.02;22.65;20.46;25.24;27.48;26.26;26.17;24.76;27.33;18.05;15.21;16.2;16.86;16.81;15.87;18.13;17.45;17.62;18.04;19.71;18.86;19.05;20.85;18.32;18.16;16.98;20.46;17.79;19.14;21.4;18.43;19.84;22.0;21.45;21.55;22.62;26.38;22.56;21.0;26.42;28.18;23.62;21.38;24.86;33.61;19.58;17.92;16.85;20.53;16.42;16.2;15.77;21.2;19.0;19.17;17.22;20.53;17.38;18.62;18.51;17.98;15.94;18.07;16.62;17.67;19.91;18.24;17.8;19.66;19.34;17.1;18.1;21.78;22.8;22.82;22.32;21.81;18.9;19.37;21.76;22.12;17.55;22.08;20.99;22.32;20.12;20.61;28.48;28.77;21.67;26.46;24.35;24.62;23.09;29.77;42.82;23.36;22.29;27.21;31.58;31.03;30.09;28.82;27.18;46.67;44.9;76.39;81.18;80.11;30.86;32.45;31.28;27.39;33.82;37.16;47.41;51.28;26.05;23.57;23.39;23.55;21.73;26.97;27.94;22.71;21.91;23.17;22.74;26.98;33.44;33.19;21.86;25.92;20.01;22.23;24.17;27.03;24.25;22.28;20.71;21.72;21.11;22.25;21.41;23.89;22.06;25.22;20.19;22.01;24.64;23.12;23.94;23.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;F 10;6;8;7;8;11;8;11;6;9;11;11;8;5;9;8;12;13;5;8;6;12;7;9;9;7;11;13;11;12;12;9;8;9;10;9;8;8;9;9;7 9;5;7;6;7;10;7;10;5;8;10;10;7;4;8;7;11;12;4;7;5;11;6;8;8;6;10;12;10;11;11;8;7;8;9;8;7;7;8;8;6 9;5;7;6;7;10;7;10;5;8;10;10;7;4;8;7;11;12;4;7;5;11;6;8;8;6;10;12;10;11;11;8;7;8;9;8;7;7;8;8;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YSL_A:LYS.44-.;4YSL_B:ALA.16-.;4YSL_B:THR.17-.;4YSL_B:SER.18-.;4YSL_B:THR.19-.;4YSL_B:HIS.74-.;4YSL_B:VAL.75-.;4YSL_B:HIS.76-.;4YSL_B:ALA.77-.;4YSL_B:ASP.78-.;4YSL_B:HIS.79-.;4YSL_B:HIS.149-.;4YSL_B:THR.150-.;4YSL_B:GLY.169-.;4YSL_B:ASP.170-.;4YSL_B:THR.171-.;4YSL_B:PHE.173-.;4YSL_B:TYR.177-.;4YSL_B:GLY.178-.;4YSL_B:THR.179-.;4YSL_B:ALA.180-.;4YSL_B:ARG.181-.;4YSL_B:CYS.182-.;4YSL_B:ASP.183-.;4YSL_B:LEU.192-.;4YSL_B:CYS.211-.;4YSL_B:HIS.212-.;4YSL_B:TYR.214-.;4YSL_B:HIS.236-.;4YSL_B:ARG.250-.;4YSL_B:ARG.253-.;4YSL_B:ASP.254-.;4YSL_B:THR.256-.;4YSL_B:LEU.257-.;4YSL_B:GLU.258-.;4YSL_B:MET.259-.;4YSL_B:PRO.260-.;4YSL_B:VAL.261-.;4YSL_B:LEU.262-.;4YSL_B:ILE.263-.;4YSL_B:SER.266-. 0.0 0.0 1.0 0.0 0.0 False True F . 3.0 20.0 20.0 1.0 False 65.82;59.85;58.75;38.94;39.86;41.59;50.26;48.87;33.36;42.92;31.06;41.25;27.98;37.85;33.03;39.08;49.93;65.45;52.82;65.07 65.81999969482422;59.849998474121094;58.75;38.94000244140625;39.86000061035156;41.59000015258789;50.26000213623047;48.869998931884766;33.36000061035156;42.92000198364258;31.059999465942383;41.25;27.979999542236328;37.849998474121094;33.029998779296875;39.08000183105469;49.93000030517578;65.45000457763672;52.81999969482422;65.06999969482422 31.045000076293945;27.690000534057617;26.969999313354492;24.8149995803833;27.030000686645508;27.440000534057617;26.15999984741211;24.85999870300293;26.104999542236328;23.200000762939453;22.090001106262207;21.890000343322754;21.065000534057617;21.100000381469727;21.469999313354492;22.559999465942383;21.780000686645508;21.809999465942383;21.100000381469727;23.19499969482422 False 20.0 20.0 0.0 0.454158067703247 1.3556466102600098 1.46 0.2037 0.1765 1.98 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.14 0.51 5525.0 0.9651593260203754 28.145611197215896 25.40999984741211 1.4618 1.46 4YSL True 0.0272 False False 4YSL_GSH_F 4ysl 2015-03-17 dimeric X-RAY DIFFRACTION HYDROLASE 1.4618 4ysl__1__1.B__1.E_1.F 4ysl 1 ion 38 18 1.B B 1 294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.A;1.B A;B 1;1 294;294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3;CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.E;1.F B;B 2;3 4ysl__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -13.2945;13.071650000000002;-38.06195 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 27 13 1.B_214_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_214_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_214_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_261_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_181_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_177_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_250_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_250_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_262_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_259_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_253_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.A;1.B A;B 1;1 294;294 CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3;CATH__3.60.15.10,SCOP2B__8101353,Pfam__PF00753,UniProt__A5VWI3 1.H;1.E B;B 4;2 1.B_78_77;1.B_214_213;1.B_262_261;1.B_177_176;1.B_253_252;1.B_261_260;1.B_259_258;1.B_250_249;1.B_181_180 1.A_44_43;1.B_16_15;1.B_17_16;1.B_74_73;1.B_76_75;1.B_77_76;1.B_78_77;1.B_149_148;1.B_170_169;1.B_173_172;1.B_177_176;1.B_179_178;1.B_180_179;1.B_181_180;1.B_184_183;1.B_212_211;1.B_214_213;1.B_236_235;1.B_250_249;1.B_253_252;1.B_254_253;1.B_257_256;1.B_258_257;1.B_259_258;1.B_260_259;1.B_261_260;1.B_262_261 14.0 1.74 18.0 2.23 23.0 ['CD1,N2', 'C2,N3', 'O31,C3'] ['1901', '1637', '9832'] ['1.34', '1.33', '1.22'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['3.75', '4.48', '2.11'] ['1.42', '1.43', '1.29'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '34', '85', '366', '1637', '34', '655', '241'] ['113.84', '111.28', '109.76', '116.54', '122.99', '114.19', '121.37', '113.06'] ['2.33', '1.43', '2.06', '2.02', '2.15', '1.12', '2.48', '3.08'] ['4.25', '2.35', '0.51', '1.59', '0.09', '0.52', '0.10', '0.55'] ['-3.58', '-3.32', '2.34', '5.40', '-4.35', '-2.30', '-3.81', '2.23'] ['105.48', '106.54', '114.59', '127.43', '113.66', '111.61', '111.93', '119.95'] Fail GSH -988490 372 4EDY__D__GSH 0.932 0.122 15.43 1.0 20.0 1.0 A 202.0 D 3.0 . True 0.083;0.112;0.145;0.097;0.067;0.093;0.088;0.072;0.096;0.195;0.223;0.275;0.249;0.13;0.119;0.117;0.148;0.089;0.112;0.142;0.115;0.098;0.094;0.082;0.104;0.123;0.069;0.091;0.098;0.181;0.078;0.09;0.083;0.095;0.07;0.07;0.089;0.068;0.233 -0.154;0.608;1.054;-0.313;-0.439;-0.379;-0.032;-0.674;-0.032;2.615;4.099;3.689;1.859;0.856;0.804;0.537;0.279;-0.219;0.376;1.198;0.354;-0.263;-0.042;-0.401;0.329;0.69;-0.612;-0.1;0.356;2.063;-0.29;0.014;-0.378;0.07;-0.596;-0.596;-0.036;nan;nan 0.965;0.938;0.862;0.966;0.981;0.944;0.982;0.968;0.945;0.851;0.713;0.725;0.779;0.885;0.924;0.958;0.889;0.967;0.945;0.948;0.946;0.965;0.96;0.974;0.962;0.957;0.969;0.935;0.927;0.884;0.966;0.969;0.972;0.973;0.97;0.976;0.942;0.983;0.708 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.42;11.83;12.56;13.35;10.66;10.15;10.62;9.95;10.59;10.31;10.32;10.8;12.39;13.24;12.86;11.82;13.28;14.26;14.46;16.08;15.09;17.21;16.65;12.69;12.56;11.23;11.19;13.0;15.89;20.78;19.15;10.54;9.57;9.19;8.67;9.32;9.82;9.88;10.16;10.96;12.02;11.11;9.3;9.24;8.77;8.31;9.1;9.07;8.89;9.22;9.61;11.04;12.99;15.01;16.82;18.04;18.18;8.91;8.72;8.17;8.1;9.49;6.87;6.81;7.29;7.4;6.63;6.89;6.74;6.81;7.47;8.02;8.28;8.69;8.38;8.34;9.17;8.89;22.84;25.42;27.27;26.78;25.37;24.73;25.08;25.44;36.13;34.83;35.83;35.39;33.82;33.08;33.67;32.08;32.84;31.78;31.47;31.02;30.81;30.42;37.37;38.55;39.02;39.44;40.59;40.05;38.39;32.43;31.55;32.11;31.24;32.02;31.74;32.99;32.78;34.04;27.01;24.73;24.39;25.54;23.42;23.14;22.13;22.34;19.91;19.35;19.03;18.41;18.06;17.95;17.28;18.32;17.82;18.77;18.67;19.28;19.47;18.04;18.12;16.71;15.52;14.59;14.66;14.87;16.8;18.56;20.55;22.89;13.56;12.76;11.48;11.13;13.3;13.8;14.71;14.75;10.63;10.93;11.55;11.41;9.99;9.33;9.78;12.32;13.09;13.18;13.07;14.48;15.16;14.49;16.87;13.84;12.75;11.73;11.73;13.49;13.59;12.93;14.09;13.59;14.41;10.91;9.84;9.09;8.95;10.14;10.58;9.96;9.01;10.47;8.4;8.05;7.68;7.66;7.68;8.23;7.66;7.52;7.99;7.88;7.57;7.42;8.04;7.7;8.46;9.24;9.36;9.85;10.06;9.07;9.27;8.92;9.61;9.23;9.87;9.34;10.07;7.48;7.9;8.33;8.76;8.08;9.24;11.66;11.14;10.46;11.68;12.95;14.1;11.46;11.82;17.99;18.17;19.89;20.55;16.81;15.68;15.0;15.65;14.33;14.82;16.52;14.68;15.84;14.92;21.01;22.72;24.73;26.29;22.68;6.76;6.56;6.63;6.52;6.76;7.04;7.98;7.66;8.75;8.03;8.88;9.78;8.61;8.89;8.25;8.06;9.73;7.1;7.35;7.54;7.71;8.23;8.18;9.41;7.37;7.33;7.63;7.25;7.68;7.73;8.41;8.16;6.73;7.09;7.95;8.64;7.04;7.48;8.13;8.57;8.3;9.27;9.58;10.04;9.86;10.55;11.24;10.81;9.14;9.73;9.93;10.78;9.36;9.82;11.03;9.26;11.68;9.85;11.23;8.08;25.05;24.53;26.23;27.51;28.13;29.34;29.83;30.06;30.32;30.06;29.74;22.99;22.41;21.69;22.27;21.82;21.26;20.63;20.59;20.04;19.61;19.32;19.86;20.25;20.18;20.36;20.22;20.38;20.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;29 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;29 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;29 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDY_A:TYR.8-.;4EDY_A:PHE.9-.;4EDY_A:MET.11-.;4EDY_A:ARG.12-.;4EDY_A:GLY.13-.;4EDY_A:ARG.14-.;4EDY_A:ALA.15-.;4EDY_A:ILE.17-.;4EDY_A:ILE.18-.;4EDY_A:ILE.34-.;4EDY_A:TRP.39-.;4EDY_A:PRO.40-.;4EDY_A:LYS.43-.;4EDY_A:LEU.46-.;4EDY_A:PHE.48-.;4EDY_A:GLY.49-.;4EDY_A:LYS.50-.;4EDY_A:ILE.51-.;4EDY_A:PRO.52-.;4EDY_A:ILE.53-.;4EDY_A:HIS.62-.;4EDY_A:GLN.63-.;4EDY_A:SER.64-.;4EDY_A:LEU.65-.;4EDY_A:ALA.66-.;4EDY_A:ILE.67-.;4EDY_A:ASP.96-.;4EDY_A:SER.100-.;4EDY_A:TRP.104-.;4EDY_A:ALA.105-.;4EDY_A:TYR.152-.;4EDY_B:ALA.90-.;4EDY_B:ASP.93-.;4EDY_B:THR.94-.;4EDY_B:ASP.96-.;4EDY_B:ASP.97-.;4EDY_B:PHE.98-.;4EDY_C:MG..-.;4EDY_E:9PQ..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 10.68;11.26;10.44;10.23;9.65;11.43;11.79;12.68;12.97;13.24;14.6;16.92;15.83;14.57;14.41;19.46;22.35;24.23;25.43;26.37 10.680000305175781;11.260000228881836;10.4399995803833;10.229999542236328;9.65000057220459;11.429999351501465;11.789999961853027;12.680000305175781;12.969999313354492;13.239999771118164;14.600000381469727;16.920000076293945;15.829999923706055;14.569999694824219;14.40999984741211;19.459999084472656;22.349998474121094;24.23000144958496;25.43000030517578;26.369998931884766 10.454999446868896;11.130000114440918;10.740000247955322;10.545000076293945;10.805000305175781;11.479999542236328;12.720000267028809;14.434999942779541;15.050000190734863;14.59000015258789;15.954999923706055;17.015000343322754;16.71000099182129;15.520000457763672;14.820000648498535;18.18000030517578;21.85999870300293;22.349998474121094;22.130001068115234;28.184999465942383 False 20.0 20.0 0.0 0.3295347690582275 1.454336643218994 1.72 0.2044 0.1746 1.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.59 9.37 4021.0 0.963727391899023 18.051034641455608 14.850000381469728 1.72 1.72 ? 4EDY True 0.0297999999999999 False False 4EDY_GSH_D 4edy 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 1.72 4edy__1__1.A_1.B__1.D_1.E 4edy 1 holo 39 24 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.D;1.E A;A 3;4 4edy__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 21.708400000000005;-6.259849999999999;18.10925 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 16 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.A_50_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.H;1.I;1.E A;B;A 6;6;4 1.A_14_12;1.A_39_37;1.A_43_41;1.A_51_49;1.A_50_48;1.A_63_61;1.A_64_62;1.A_65_63;1.B_97_96 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_46_44;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_100_98;1.B_93_92;1.B_97_96 15.0 3.04 18.0 1.21 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['30.79', '30.28'] ['7.27', '6.29'] ['3.89', '1.22'] ['0.25', '0.37'] ['143.11', '-35.97'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.86', '8.89'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.05', '0.01', '0.04', '0.19'] ['2.01', '-2.54', '-2.79', '2.30'] ['120.23', '118.32', '111.05', '120.74'] Fail GSH -988494 376 4EDY__G__GSH 0.956 0.097 12.25 1.0 20.0 1.0 B 202.0 G 3.0 . True 0.11;0.093;0.082;0.069;0.089;0.09;0.081;0.084;0.1;0.086;0.057;0.091;0.084;0.083;0.091;0.212;0.11;0.124;0.099;0.136;0.119;0.074;0.14;0.138;0.102;0.118;0.104;0.107;0.065;0.086;0.103;0.109;0.07;0.115;0.109;0.268;0.076;0.068;0.183 0.464;-0.21;-0.213;-0.612;-0.277;-0.008;-0.209;-0.176;0.088;-0.496;-0.635;-0.413;-0.122;-0.38;-0.166;1.647;0.716;0.62;-0.488;1.013;0.804;-0.303;0.153;1.091;0.173;0.556;0.149;-0.112;-0.6;-0.296;0.306;0.316;-0.596;0.362;0.686;4.023;-0.344;nan;nan 0.97;0.961;0.969;0.969;0.965;0.957;0.961;0.958;0.94;0.957;0.978;0.945;0.963;0.953;0.965;0.732;0.927;0.902;0.953;0.862;0.926;0.966;0.907;0.966;0.964;0.953;0.954;0.974;0.983;0.959;0.95;0.957;0.97;0.924;0.914;0.847;0.966;0.983;0.841 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.6;8.67;8.02;7.9;9.4;6.81;7.08;7.28;7.44;7.73;7.77;8.23;7.58;7.39;7.76;7.57;7.96;8.18;8.75;8.35;7.48;7.9;8.33;8.76;8.08;9.24;11.66;11.14;8.38;9.07;9.3;9.95;9.45;9.51;9.46;9.1;8.99;9.35;9.43;10.24;9.17;9.82;11.54;9.83;12.11;11.06;12.05;9.58;9.44;10.37;10.99;8.43;8.16;8.47;8.34;8.11;8.12;8.22;9.02;10.62;11.79;11.8;10.78;12.15;12.54;12.11;14.05;12.92;14.85;14.02;12.77;12.61;11.03;10.4;13.26;14.2;19.3;18.96;10.45;9.31;8.7;8.21;9.18;9.89;9.96;10.2;11.7;13.41;12.01;8.9;8.51;7.57;6.69;7.71;7.36;6.94;6.68;7.78;9.12;10.73;12.96;15.26;16.74;16.85;7.15;6.94;6.71;6.26;7.58;5.73;5.5;5.61;5.85;5.26;5.17;5.67;5.31;5.79;6.13;6.4;6.8;6.41;6.44;7.23;6.81;26.51;27.1;28.36;28.57;28.13;29.6;29.12;30.85;28.05;23.86;22.22;22.83;22.12;21.64;20.28;20.81;18.71;19.74;18.5;17.82;17.63;16.68;16.65;24.21;25.05;24.54;24.06;27.25;27.33;25.5;17.98;17.89;18.88;18.36;18.64;18.53;19.39;19.48;17.54;18.64;17.47;17.92;18.78;16.31;16.03;14.74;15.93;16.26;16.07;15.91;15.65;15.09;15.63;15.67;16.57;16.18;17.28;17.16;15.98;16.38;15.28;15.81;13.93;13.01;11.62;11.21;12.87;15.17;16.55;18.56;20.84;10.75;9.63;8.64;8.71;10.12;10.71;10.79;11.37;7.78;7.65;7.85;7.63;7.02;6.67;7.11;8.14;8.46;8.17;8.05;9.52;10.42;10.22;13.07;9.02;8.62;8.11;8.11;9.42;9.97;9.98;10.38;10.54;10.75;7.76;7.32;6.59;6.32;7.78;8.51;8.32;7.41;9.15;6.34;6.0;5.75;5.73;5.79;5.96;5.94;6.0;6.36;6.41;6.28;6.44;7.16;6.86;6.64;7.15;7.12;7.53;7.85;6.7;6.85;6.65;7.12;6.86;7.51;6.91;8.02;6.73;7.09;7.95;8.64;7.04;7.48;8.13;8.57;11.43;12.93;14.59;15.77;12.69;12.81;22.57;22.8;24.6;25.57;21.11;19.82;19.22;19.7;18.33;18.58;20.46;18.44;19.93;18.93;25.73;27.41;29.67;31.09;26.89;5.99;5.68;5.8;5.68;5.83;5.84;6.84;6.35;6.87;6.5;7.05;7.75;8.08;43.22;43.39;42.26;43.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;4 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;4 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDY_A:ALA.90-.;4EDY_A:ASP.93-.;4EDY_A:THR.94-.;4EDY_A:ASP.96-.;4EDY_A:ASP.97-.;4EDY_A:PHE.98-.;4EDY_B:TYR.8-.;4EDY_B:PHE.9-.;4EDY_B:MET.11-.;4EDY_B:ARG.12-.;4EDY_B:GLY.13-.;4EDY_B:ARG.14-.;4EDY_B:ALA.15-.;4EDY_B:ILE.17-.;4EDY_B:ILE.18-.;4EDY_B:GLN.36-.;4EDY_B:TRP.39-.;4EDY_B:PRO.40-.;4EDY_B:LYS.43-.;4EDY_B:LEU.46-.;4EDY_B:PHE.48-.;4EDY_B:GLY.49-.;4EDY_B:LYS.50-.;4EDY_B:ILE.51-.;4EDY_B:PRO.52-.;4EDY_B:ILE.53-.;4EDY_B:HIS.62-.;4EDY_B:GLN.63-.;4EDY_B:SER.64-.;4EDY_B:LEU.65-.;4EDY_B:ALA.66-.;4EDY_B:ILE.67-.;4EDY_B:ASP.96-.;4EDY_B:SER.100-.;4EDY_B:TRP.104-.;4EDY_B:ALA.105-.;4EDY_B:TYR.152-.;4EDY_C:MG..-.;4EDY_F:DMS..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 8.19;8.19;7.62;7.26;6.34;9.14;9.57;10.38;11.18;10.45;12.26;13.69;12.7;12.47;12.67;16.04;17.89;18.99;20.4;19.56 8.190000534057617;8.190000534057617;7.619999885559082;7.259999752044678;6.340000152587891;9.140000343322754;9.569999694824219;10.380000114440918;11.180000305175781;10.449999809265137;12.260000228881836;13.690000534057617;12.699999809265137;12.469999313354492;12.670000076293945;16.040000915527344;17.889999389648438;18.989999771118164;20.399999618530273;19.559999465942383 8.380000114440918;8.620000839233398;8.220000267028809;8.190000534057617;8.015000343322754;9.130000591278076;9.789999961853027;10.800000190734863;12.84000015258789;11.210000038146973;12.699999809265137;13.974999904632568;13.690000534057617;11.789999961853027;11.275000095367432;15.260000228881836;16.59999942779541;16.68000030517578;18.16999912261963;16.740001678466797 False 20.0 20.0 0.0 0.3255131244659424 1.454336643218994 1.72 0.2044 0.1746 1.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.59 9.37 4021.0 0.963727391899023 18.051034641455608 14.850000381469728 1.72 1.72 ? 4EDY True 0.0297999999999999 False True 4EDY_GSH_G 4edy 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 1.72 4edy__1__1.A_1.B__1.G 4edy 1 artifact 19 15 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G B 3 4edy__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 7.267950000000001;-7.103299999999999;2.41005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I B 6 1.B_14_13;1.B_51_50;1.B_43_42;1.B_65_64;1.B_50_49;1.B_64_63;1.B_63_62;1.B_96_95;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_7;1.B_9_8;1.B_11_10;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_96_95;1.B_100_99;1.B_152_149 15.0 3.01 18.0 1.17 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.96'] ['48.75'] ['0.24'] ['4.28'] ['-26.51'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.75', '8.80'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.06', '0.00', '0.73', '0.28'] ['2.30', '-2.35', '-2.11', '2.17'] ['121.22', '118.76', '111.82', '120.27'] Pass GSH -993479 226 7RHP__B__GSH 0.945 0.083 24.37 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.061;0.08;0.099;0.103;0.084;0.09;0.084;0.095;0.073;0.066;0.074;0.082;0.078;0.127;0.072;0.076;0.082;0.083;0.091;0.075;0.092;0.077;0.086;0.084;0.078;0.07;0.081;0.077;0.08;0.096;0.09;0.076;0.09;0.09;0.116;0.122;0.096;0.114;0.116;0.176;0.252 -0.603;-0.438;0.304;0.455;-0.08;0.084;-0.049;0.666;-0.587;-0.4;-0.36;-0.12;-0.328;0.802;-0.201;-0.258;-0.208;0.054;0.063;-0.333;0.128;-0.49;-0.061;0.007;-0.329;-0.358;-0.064;-0.035;-0.587;0.161;-0.292;-0.154;0.051;0.006;0.566;1.274;0.467;0.523;1.089;3.006;5.419 0.973;0.978;0.961;0.895;0.965;0.968;0.968;0.952;0.968;0.975;0.973;0.959;0.97;0.924;0.97;0.961;0.952;0.942;0.952;0.975;0.955;0.959;0.968;0.973;0.974;0.969;0.974;0.958;0.962;0.976;0.952;0.972;0.972;0.981;0.94;0.9;0.96;0.925;0.879;0.868;0.624 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.41009;19.68126;16.5289;18.38235;18.73471;17.53285;17.58358;20.33624;20.94625;20.6431;21.87692;23.32486;23.29211;23.61751;22.48165;22.48165;21.10029;24.40349;25.1355;24.77172;27.98984;17.96183;17.04369;19.78882;22.3708;18.98932;24.98792;22.53367;27.15783;27.19027;21.55419;20.45243;22.78719;22.78719;29.98551;29.98551;32.62832;32.62832;23.10046;27.76589;30.68198;28.56505;30.64574;41.24661;39.97797;40.34019;27.72055;33.31907;36.77489;36.77489;49.49593;47.97356;47.97356;47.97356;48.40823;48.40823;48.40823;39.16762;36.70713;35.57788;32.0599;47.00115;44.04855;44.04855;28.1094;23.9816;20.20389;21.60951;26.30936;28.57473;33.73128;28.77792;31.57123;31.57123;34.28968;22.68264;21.66193;18.74493;18.61747;24.25377;22.92631;26.97543;25.99431;29.10453;29.10453;27.51157;27.51157;32.37051;32.37051;17.73887;17.57108;18.02301;19.43542;19.26502;25.0541;21.27401;21.0853;23.11802;23.11802;30.06492;30.06492;25.52881;25.52881;17.84448;18.42211;17.54298;18.27197;20.11748;21.75555;21.41337;22.10653;24.14098;24.14098;26.10666;16.6351;19.21032;20.0345;19.14923;19.90597;24.56582;28.60008;29.33469;27.12472;30.11018;25.78379;19.96212;23.05238;23.88717;23.88717;29.47898;29.47898;34.32009;34.32009;35.20163;36.13222;36.13222;30.94055;30.94055;18.08065;17.85419;18.82559;18.9566;17.27854;21.69678;21.42502;20.73425;20.73425;20.73425;15.99605;16.58461;17.62427;18.92197;15.80138;17.11445;16.24063;19.19526;19.90153;18.96165;20.53734;20.53734;20.53734;19.48876;19.48876;19.48876;23.09704;20.79888;28.58233;26.57506;22.40477;27.5178;23.81891;27.71645;24.95865;26.88573;33.02136;33.02136;33.02136;28.58269;28.58269;28.58269;25.66753;23.82638;29.3204;25.4413;24.31171;23.76335;28.77203;24.33373;30.80104;28.59166;29.17406;29.17406;28.51602;34.52644;34.52644;34.52644;29.20047;29.20047;29.20047;29.39749;31.56682;37.54305;36.64046;37.47948;45.2817;60.68503;63.1264;35.27699;37.88018;44.97538;44.97538;54.33804;54.33804;75.75168;75.75168;75.75168;25.72717;26.32396;23.14094;25.41249;30.87261;31.58875;31.58875;24.69168;22.73192;23.95888;22.57414;20.11979;21.14758;22.20328;21.09912;23.77484;22.57507;29.63001;27.2783;24.14375;24.14375;25.31894;28.52981;27.09009;25.40821;25.76505;29.34078;38.20323;25.2007;25.21121;24.70603;25.86762;30.48985;30.91806;30.24085;30.24085;30.25345;29.64724;29.64724;29.64724;31.04115;31.04115;31.04115;27.80465;22.18459;24.48584;24.41359;25.22222;23.31656;26.89516;22.75587;22.64056;23.26476;23.34322;33.36558;26.62151;30.26667;30.26667;32.27419;27.30705;27.16867;27.91772;28.01187;24.25389;21.77555;25.84949;27.46559;26.2256;27.63959;36.957;31.32318;29.10466;26.13066;31.47072;31.47072;33.16751;44.3484;44.3484;44.3484;37.58781;37.58781;37.58781;22.98105;20.1311;18.18436;19.14246;21.6195;22.06664;22.03218;20.13894;27.57726;24.15732;25.9434;25.9434;24.16673;24.16673;23.25504;26.3648;23.73654;26.61118;34.09965;37.53495;25.50606;31.63776;40.91958;40.91958;45.04194;45.04194;30.60727;30.60727;21.91751;20.74682;18.30844;20.81622;24.23656;24.86465;23.46363;23.5483;27.45645;26.30101;24.89618;29.08387;29.08387;29.83758;29.83758;32.94774;32.94774;19.62153;20.20963;19.8338;21.02648;20.30764;23.29368;23.86199;26.93858;27.84407;23.48293;23.54584;24.25155;24.36917;24.36917;28.63439;32.32629;33.41289;19.51941;17.78898;18.68149;17.98073;20.03032;21.94231;21.4834;23.42329;21.34677;24.03639;26.33077;25.78008;25.78008;25.78008;18.98471;18.86254;17.93359;18.23128;18.80839;21.38715;22.12036;27.48703;22.78165;22.63505;22.57007;25.66457;25.66457;26.54443;26.54443;26.54443;32.98444;32.98444;32.98444;16.57364;15.03062;15.79829;16.06863;15.58824;17.88835;16.11918;18.03675;18.70589;18.70589;21.46602;21.46602;19.34301;19.34301;15.66613;16.23126;16.90688;18.70286;17.86568;18.1793;20.13132;18.79935;19.47751;21.43882;21.81516;24.15759;24.15759;24.15759;18.11616;16.58254;18.5189;20.14438;18.19331;18.63399;20.74489;18.46342;22.76433;22.92074;22.64279;25.96362;24.70952;28.50033;21.7394;19.89905;21.83197;21.83197;24.89387;27.3172;27.17135;31.15634;29.65142;34.2004;21.65107;17.80672;15.09038;16.28499;19.49178;21.26897;26.19393;26.49579;34.90928;25.98129;21.36807;23.39013;23.39013;25.52276;25.52276;16.81225;14.81686;14.72592;16.04719;18.29277;19.47346;20.1747;17.78024;21.95132;21.95132;23.36816;14.57458;15.55615;15.83051;17.60385;15.18735;17.39014;19.09989;21.95973;25.52342;22.17793;32.64237;17.4895;18.66738;18.22482;18.22482;20.86817;20.86817;22.91986;22.91986;26.35168;26.61352;26.61352;39.17084;39.17084;15.02428;15.88719;15.00265;16.13762;16.11398;18.02913;19.06462;19.33677;19.33677;19.33677;14.74484;13.91921;15.75488;16.58072;14.81016;17.05347;15.9425;16.90618;17.6938;16.70305;17.77219;20.46416;20.46416;19.13099;19.13099;19.13099;20.28741;20.28741;20.28741;15.13975;15.01529;17.4078;17.27672;16.11354;18.76009;19.8643;19.92648;18.1677;18.01835;19.33625;19.33625;22.51211;22.51211;23.91177;23.91177;23.91177;14.9778;16.39715;24.3881;28.66134;22.41368;24.4368;31.0509;36.41714;17.97336;19.67658;26.89641;26.89641;29.32416;29.32416;43.70057;43.70057;43.70057;18.21138;17.46947;17.75813;20.88993;19.18138;20.15639;24.02767;25.94679;25.65567;31.9116;24.24844;30.93336;21.85366;20.96336;23.01766;23.01766;28.8332;31.13615;30.7868;38.29391;37.12003;20.7052;23.98431;24.92475;23.66981;22.66441;27.05622;31.17102;27.58395;33.92068;34.89171;32.43527;24.84625;28.78117;27.1973;27.1973;37.40523;33.10074;40.70482;41.87005;38.92232;22.04359;25.80023;30.6183;31.3545;30.66419;34.40813;45.42579;40.93245;26.45231;30.96028;36.79702;36.79702;41.28976;41.28976;49.11893;49.11893;49.11893;30.56987;37.8773;37.77451;38.63762;35.2772;41.92135;51.63793;42.76642;48.17379;44.28004;46.92871;50.02574;36.68384;45.45277;42.33264;42.33264;61.96551;51.3197;57.80854;53.13604;60.03088;48.21562;53.98983;50.83723;51.54035;52.70878;57.28341;58.19491;54.10483;54.54836;56.67508;58.65239;57.85874;64.7878;63.25053;63.25053;69.83389;64.9258;65.45803;68.0101;70.38287;63.03527;67.63009;70.96702;70.14491;62.96462;60.32653;55.08745;55.36319;50.80858;60.45538;56.16386;75.64232;81.15611;75.55754;75.55754;66.10493;66.43583;60.9703;72.54646;67.39664 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;9;5;7;8;8;7;12;6;8;8;9;9;5;11;9;12;9;9;8;10;11;8;9;8;8;15;10;7;12;6;9;9;9;13;12;9;13;12;12 12;9;8;4;6;7;7;6;11;5;7;7;8;8;4;10;8;11;8;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;11;8;12;11;11 12;9;8;4;6;7;7;6;11;5;7;7;8;8;4;10;8;11;8;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;11;8;12;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7RHP_A:TYR.29-.;7RHP_A:GLN.30-.;7RHP_A:LEU.31-.;7RHP_A:GLY.33-.;7RHP_A:SER.34-.;7RHP_A:PRO.35-.;7RHP_A:PRO.36-.;7RHP_A:CYS.37-.;7RHP_A:ARG.38-.;7RHP_A:ALA.39-.;7RHP_A:VAL.40-.;7RHP_A:VAL.56-.;7RHP_A:LEU.58-.;7RHP_A:MET.59-.;7RHP_A:GLY.61-.;7RHP_A:HIS.63-.;7RHP_A:LEU.64-.;7RHP_A:PHE.68-.;7RHP_A:LEU.69-.;7RHP_A:ASN.72-.;7RHP_A:PRO.73-.;7RHP_A:GLN.74-.;7RHP_A:HIS.75-.;7RHP_A:THR.76-.;7RHP_A:ILE.77-.;7RHP_A:PRO.78-.;7RHP_A:THR.79-.;7RHP_A:TRP.88-.;7RHP_A:GLU.89-.;7RHP_A:SER.90-.;7RHP_A:ARG.91-.;7RHP_A:ALA.92-.;7RHP_A:ILE.93-.;7RHP_A:MET.94-.;7RHP_A:MET.126-.;7RHP_A:TYR.130-.;7RHP_A:PHE.133-.;7RHP_A:MET.134-.;7RHP_A:TYR.138-.;7RHP_A:PHE.142-.;7RHP_A:PHE.229-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 23.53229;23.65022;24.77169;24.46549;20.20188;23.76976;22.22136;26.83348;28.57146;21.76907;19.66835;20.20059;21.32375;21.62362;31.71603;23.7164;22.34373;29.49902;29.61921;27.95068;28.23875;28.23875;28.38026;28.52371;28.52371;26.66563;26.66563;26.12288;23.60202;25.94835;25.94835;38.05923;28.45968;26.81248;26.81248 23.532291412353516;23.650218963623047;24.771690368652344;24.46548843383789;20.201879501342773;23.769760131835938;22.221359252929688;26.833480834960938;28.57145881652832;21.769071578979492;19.66834831237793;20.200590133666992;21.323749542236328;21.623620986938477;31.716032028198242;23.716402053833008;22.343730926513672;29.499019622802734;29.619211196899414;27.950679779052734;28.238750457763672;28.238750457763672;28.380258560180664;28.523710250854492;28.523710250854492;26.665630340576172;26.665630340576172;26.122880935668945;23.602020263671875;25.948348999023438;25.948348999023438;38.059226989746094;28.459680557250977;26.812480926513672;26.812480926513672 23.54829978942871;22.919858932495117;21.769071578979492;21.88714027404785;21.466018676757812;23.650218963623047;23.44346046447754;25.52880859375;25.948348999023438;24.399609565734863;25.780080795288086;25.722325325012207;25.05409812927246;25.86421489715576;26.106660842895508;26.226825714111328;25.780080795288086;25.441299438476562;25.664569854736328;25.76504898071289;24.451144218444824;23.118019104003906;23.107364654541016;24.618589401245117;25.05409812927246;23.096710205078125;22.919858932495117;23.769760131835938;26.320064544677734;26.559744834899902;24.55271053314209;28.523710250854492;26.43760108947754;25.780080795288086;25.667530059814453 False 35.0 20.0 0.0 0.3399105072021484 0.3526656627655029 1.54 0.2026 0.1902 5.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 85.0 7.91 3735.0 1.2668248238902111 34.6208939947206 28.54233169555664 1.54 1.54 0.34 7RHP True 0.0123999999999999 False True 7RHP_GSH_B 7rhp 2021-07-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.54 7rhp__1__1.A__1.B 7rhp 1 artifact 28 11 1.A A 1 254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.A;2.A A;A 1;1 254;254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7;Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.B A 2 7rhp__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -4.944450000000001;25.2318;106.72345 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 28 11 1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_130_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.A;2.A A;A 1;1 254;254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7;Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.C A 3 1.A_75_56;1.A_89_70;1.A_130_111;1.A_91_72;1.A_90_71;1.A_77_58;1.A_63_44 1.A_31_12;1.A_34_15;1.A_35_16;1.A_36_17;1.A_37_18;1.A_58_39;1.A_63_44;1.A_64_45;1.A_68_49;1.A_74_55;1.A_75_56;1.A_76_57;1.A_77_58;1.A_78_59;1.A_88_69;1.A_89_70;1.A_90_71;1.A_91_72;1.A_93_74;1.A_126_107;1.A_130_111;1.A_134_115;1.A_229_210;2.A_123_104;2.A_124_105;2.A_127_108;2.A_128_109;2.A_161_142 15.0 1.99 18.0 1.22 23.0 ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.08', '4.83', '5.65'] ['1.19', '1.44', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2'] ['639', '29', '34'] ['113.38', '113.84', '114.19'] ['3.41', '2.33', '1.12'] ['0.00', '1.55', '0.60'] ['2.02', '-2.42', '-2.22'] ['120.28', '108.19', '111.69'] Pass GSH -993480 227 7RHP__B__GSH 0.945 0.083 24.37 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.061;0.08;0.099;0.103;0.084;0.09;0.084;0.095;0.073;0.066;0.074;0.082;0.078;0.127;0.072;0.076;0.082;0.083;0.091;0.075;0.092;0.077;0.086;0.084;0.078;0.07;0.081;0.077;0.08;0.096;0.09;0.076;0.09;0.09;0.116;0.122;0.096;0.114;0.116;0.176;0.252 -0.603;-0.438;0.304;0.455;-0.08;0.084;-0.049;0.666;-0.587;-0.4;-0.36;-0.12;-0.328;0.802;-0.201;-0.258;-0.208;0.054;0.063;-0.333;0.128;-0.49;-0.061;0.007;-0.329;-0.358;-0.064;-0.035;-0.587;0.161;-0.292;-0.154;0.051;0.006;0.566;1.274;0.467;0.523;1.089;3.006;5.419 0.973;0.978;0.961;0.895;0.965;0.968;0.968;0.952;0.968;0.975;0.973;0.959;0.97;0.924;0.97;0.961;0.952;0.942;0.952;0.975;0.955;0.959;0.968;0.973;0.974;0.969;0.974;0.958;0.962;0.976;0.952;0.972;0.972;0.981;0.94;0.9;0.96;0.925;0.879;0.868;0.624 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.41009;19.68126;16.5289;18.38235;18.73471;17.53285;17.58358;20.33624;20.94625;20.6431;21.87692;23.32486;23.29211;23.61751;22.48165;22.48165;21.10029;24.40349;25.1355;24.77172;27.98984;17.96183;17.04369;19.78882;22.3708;18.98932;24.98792;22.53367;27.15783;27.19027;21.55419;20.45243;22.78719;22.78719;29.98551;29.98551;32.62832;32.62832;23.10046;27.76589;30.68198;28.56505;30.64574;41.24661;39.97797;40.34019;27.72055;33.31907;36.77489;36.77489;49.49593;47.97356;47.97356;47.97356;48.40823;48.40823;48.40823;39.16762;36.70713;35.57788;32.0599;47.00115;44.04855;44.04855;28.1094;23.9816;20.20389;21.60951;26.30936;28.57473;33.73128;28.77792;31.57123;31.57123;34.28968;22.68264;21.66193;18.74493;18.61747;24.25377;22.92631;26.97543;25.99431;29.10453;29.10453;27.51157;27.51157;32.37051;32.37051;17.73887;17.57108;18.02301;19.43542;19.26502;25.0541;21.27401;21.0853;23.11802;23.11802;30.06492;30.06492;25.52881;25.52881;17.84448;18.42211;17.54298;18.27197;20.11748;21.75555;21.41337;22.10653;24.14098;24.14098;26.10666;16.6351;19.21032;20.0345;19.14923;19.90597;24.56582;28.60008;29.33469;27.12472;30.11018;25.78379;19.96212;23.05238;23.88717;23.88717;29.47898;29.47898;34.32009;34.32009;35.20163;36.13222;36.13222;30.94055;30.94055;18.08065;17.85419;18.82559;18.9566;17.27854;21.69678;21.42502;20.73425;20.73425;20.73425;15.99605;16.58461;17.62427;18.92197;15.80138;17.11445;16.24063;19.19526;19.90153;18.96165;20.53734;20.53734;20.53734;19.48876;19.48876;19.48876;23.09704;20.79888;28.58233;26.57506;22.40477;27.5178;23.81891;27.71645;24.95865;26.88573;33.02136;33.02136;33.02136;28.58269;28.58269;28.58269;25.66753;23.82638;29.3204;25.4413;24.31171;23.76335;28.77203;24.33373;30.80104;28.59166;29.17406;29.17406;28.51602;34.52644;34.52644;34.52644;29.20047;29.20047;29.20047;29.39749;31.56682;37.54305;36.64046;37.47948;45.2817;60.68503;63.1264;35.27699;37.88018;44.97538;44.97538;54.33804;54.33804;75.75168;75.75168;75.75168;25.72717;26.32396;23.14094;25.41249;30.87261;31.58875;31.58875;24.69168;22.73192;23.95888;22.57414;20.11979;21.14758;22.20328;21.09912;23.77484;22.57507;29.63001;27.2783;24.14375;24.14375;25.31894;28.52981;27.09009;25.40821;25.76505;29.34078;38.20323;25.2007;25.21121;24.70603;25.86762;30.48985;30.91806;30.24085;30.24085;30.25345;29.64724;29.64724;29.64724;31.04115;31.04115;31.04115;27.80465;22.18459;24.48584;24.41359;25.22222;23.31656;26.89516;22.75587;22.64056;23.26476;23.34322;33.36558;26.62151;30.26667;30.26667;32.27419;27.30705;27.16867;27.91772;28.01187;24.25389;21.77555;25.84949;27.46559;26.2256;27.63959;36.957;31.32318;29.10466;26.13066;31.47072;31.47072;33.16751;44.3484;44.3484;44.3484;37.58781;37.58781;37.58781;22.98105;20.1311;18.18436;19.14246;21.6195;22.06664;22.03218;20.13894;27.57726;24.15732;25.9434;25.9434;24.16673;24.16673;23.25504;26.3648;23.73654;26.61118;34.09965;37.53495;25.50606;31.63776;40.91958;40.91958;45.04194;45.04194;30.60727;30.60727;21.91751;20.74682;18.30844;20.81622;24.23656;24.86465;23.46363;23.5483;27.45645;26.30101;24.89618;29.08387;29.08387;29.83758;29.83758;32.94774;32.94774;19.62153;20.20963;19.8338;21.02648;20.30764;23.29368;23.86199;26.93858;27.84407;23.48293;23.54584;24.25155;24.36917;24.36917;28.63439;32.32629;33.41289;19.51941;17.78898;18.68149;17.98073;20.03032;21.94231;21.4834;23.42329;21.34677;24.03639;26.33077;25.78008;25.78008;25.78008;18.98471;18.86254;17.93359;18.23128;18.80839;21.38715;22.12036;27.48703;22.78165;22.63505;22.57007;25.66457;25.66457;26.54443;26.54443;26.54443;32.98444;32.98444;32.98444;16.57364;15.03062;15.79829;16.06863;15.58824;17.88835;16.11918;18.03675;18.70589;18.70589;21.46602;21.46602;19.34301;19.34301;15.66613;16.23126;16.90688;18.70286;17.86568;18.1793;20.13132;18.79935;19.47751;21.43882;21.81516;24.15759;24.15759;24.15759;18.11616;16.58254;18.5189;20.14438;18.19331;18.63399;20.74489;18.46342;22.76433;22.92074;22.64279;25.96362;24.70952;28.50033;21.7394;19.89905;21.83197;21.83197;24.89387;27.3172;27.17135;31.15634;29.65142;34.2004;21.65107;17.80672;15.09038;16.28499;19.49178;21.26897;26.19393;26.49579;34.90928;25.98129;21.36807;23.39013;23.39013;25.52276;25.52276;16.81225;14.81686;14.72592;16.04719;18.29277;19.47346;20.1747;17.78024;21.95132;21.95132;23.36816;14.57458;15.55615;15.83051;17.60385;15.18735;17.39014;19.09989;21.95973;25.52342;22.17793;32.64237;17.4895;18.66738;18.22482;18.22482;20.86817;20.86817;22.91986;22.91986;26.35168;26.61352;26.61352;39.17084;39.17084;15.02428;15.88719;15.00265;16.13762;16.11398;18.02913;19.06462;19.33677;19.33677;19.33677;14.74484;13.91921;15.75488;16.58072;14.81016;17.05347;15.9425;16.90618;17.6938;16.70305;17.77219;20.46416;20.46416;19.13099;19.13099;19.13099;20.28741;20.28741;20.28741;15.13975;15.01529;17.4078;17.27672;16.11354;18.76009;19.8643;19.92648;18.1677;18.01835;19.33625;19.33625;22.51211;22.51211;23.91177;23.91177;23.91177;14.9778;16.39715;24.3881;28.66134;22.41368;24.4368;31.0509;36.41714;17.97336;19.67658;26.89641;26.89641;29.32416;29.32416;43.70057;43.70057;43.70057;18.21138;17.46947;17.75813;20.88993;19.18138;20.15639;24.02767;25.94679;25.65567;31.9116;24.24844;30.93336;21.85366;20.96336;23.01766;23.01766;28.8332;31.13615;30.7868;38.29391;37.12003;20.7052;23.98431;24.92475;23.66981;22.66441;27.05622;31.17102;27.58395;33.92068;34.89171;32.43527;24.84625;28.78117;27.1973;27.1973;37.40523;33.10074;40.70482;41.87005;38.92232;22.04359;25.80023;30.6183;31.3545;30.66419;34.40813;45.42579;40.93245;26.45231;30.96028;36.79702;36.79702;41.28976;41.28976;49.11893;49.11893;49.11893;30.56987;37.8773;37.77451;38.63762;35.2772;41.92135;51.63793;42.76642;48.17379;44.28004;46.92871;50.02574;36.68384;45.45277;42.33264;42.33264;61.96551;51.3197;57.80854;53.13604;60.03088;48.21562;53.98983;50.83723;51.54035;52.70878;57.28341;58.19491;54.10483;54.54836;56.67508;58.65239;57.85874;64.7878;63.25053;63.25053;69.83389;64.9258;65.45803;68.0101;70.38287;63.03527;67.63009;70.96702;70.14491;62.96462;60.32653;55.08745;55.36319;50.80858;60.45538;56.16386;75.64232;81.15611;75.55754;75.55754;66.10493;66.43583;60.9703;72.54646;67.39664 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;9;5;7;8;8;7;12;6;8;8;9;9;5;11;9;12;9;9;8;10;11;8;9;8;8;15;10;7;12;6;9;9;9;13;12;9;13;12;12 12;9;8;4;6;7;7;6;11;5;7;7;8;8;4;10;8;11;8;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;11;8;12;11;11 12;9;8;4;6;7;7;6;11;5;7;7;8;8;4;10;8;11;8;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;11;8;12;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7RHP_A:TYR.29-.;7RHP_A:GLN.30-.;7RHP_A:LEU.31-.;7RHP_A:GLY.33-.;7RHP_A:SER.34-.;7RHP_A:PRO.35-.;7RHP_A:PRO.36-.;7RHP_A:CYS.37-.;7RHP_A:ARG.38-.;7RHP_A:ALA.39-.;7RHP_A:VAL.40-.;7RHP_A:VAL.56-.;7RHP_A:LEU.58-.;7RHP_A:MET.59-.;7RHP_A:GLY.61-.;7RHP_A:HIS.63-.;7RHP_A:LEU.64-.;7RHP_A:PHE.68-.;7RHP_A:LEU.69-.;7RHP_A:ASN.72-.;7RHP_A:PRO.73-.;7RHP_A:GLN.74-.;7RHP_A:HIS.75-.;7RHP_A:THR.76-.;7RHP_A:ILE.77-.;7RHP_A:PRO.78-.;7RHP_A:THR.79-.;7RHP_A:TRP.88-.;7RHP_A:GLU.89-.;7RHP_A:SER.90-.;7RHP_A:ARG.91-.;7RHP_A:ALA.92-.;7RHP_A:ILE.93-.;7RHP_A:MET.94-.;7RHP_A:MET.126-.;7RHP_A:TYR.130-.;7RHP_A:PHE.133-.;7RHP_A:MET.134-.;7RHP_A:TYR.138-.;7RHP_A:PHE.142-.;7RHP_A:PHE.229-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 23.53229;23.65022;24.77169;24.46549;20.20188;23.76976;22.22136;26.83348;28.57146;21.76907;19.66835;20.20059;21.32375;21.62362;31.71603;23.7164;22.34373;29.49902;29.61921;27.95068;28.23875;28.23875;28.38026;28.52371;28.52371;26.66563;26.66563;26.12288;23.60202;25.94835;25.94835;38.05923;28.45968;26.81248;26.81248 23.532291412353516;23.650218963623047;24.771690368652344;24.46548843383789;20.201879501342773;23.769760131835938;22.221359252929688;26.833480834960938;28.57145881652832;21.769071578979492;19.66834831237793;20.200590133666992;21.323749542236328;21.623620986938477;31.716032028198242;23.716402053833008;22.343730926513672;29.499019622802734;29.619211196899414;27.950679779052734;28.238750457763672;28.238750457763672;28.380258560180664;28.523710250854492;28.523710250854492;26.665630340576172;26.665630340576172;26.122880935668945;23.602020263671875;25.948348999023438;25.948348999023438;38.059226989746094;28.459680557250977;26.812480926513672;26.812480926513672 23.54829978942871;22.919858932495117;21.769071578979492;21.88714027404785;21.466018676757812;23.650218963623047;23.44346046447754;25.52880859375;25.948348999023438;24.399609565734863;25.780080795288086;25.722325325012207;25.05409812927246;25.86421489715576;26.106660842895508;26.226825714111328;25.780080795288086;25.441299438476562;25.664569854736328;25.76504898071289;24.451144218444824;23.118019104003906;23.107364654541016;24.618589401245117;25.05409812927246;23.096710205078125;22.919858932495117;23.769760131835938;26.320064544677734;26.559744834899902;24.55271053314209;28.523710250854492;26.43760108947754;25.780080795288086;25.667530059814453 False 35.0 20.0 0.0 0.3399105072021484 0.3526656627655029 1.54 0.2026 0.1902 5.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 85.0 7.91 3735.0 1.2668248238902111 34.6208939947206 28.54233169555664 1.54 1.54 0.34 7RHP True 0.0123999999999999 False True 7RHP_GSH_B 7rhp 2021-07-18 dimeric X-RAY DIFFRACTION TRANSFERASE 1.54 7rhp__1__2.A__2.B 7rhp 1 artifact 28 11 2.A A 1 254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.A;2.A A;A 1;1 254;254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7;Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 2.B A 2 7rhp__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -10.6658;35.14155;86.65155000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 28 11 2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_77_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_90_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_130_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_63_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 1.A;2.A A;A 1;1 254;254 Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7;Pfam__PF13417,Pfam__PF00043,UniProt__A0A7M7GUY7 2.C A 3 2.A_77_58;2.A_90_71;2.A_89_70;2.A_63_44;2.A_91_72;2.A_130_111;2.A_75_56 1.A_123_104;1.A_124_105;1.A_127_108;1.A_128_109;1.A_161_142;2.A_31_12;2.A_34_15;2.A_35_16;2.A_36_17;2.A_37_18;2.A_58_39;2.A_63_44;2.A_64_45;2.A_68_49;2.A_74_55;2.A_75_56;2.A_76_57;2.A_77_58;2.A_78_59;2.A_88_69;2.A_89_70;2.A_90_71;2.A_91_72;2.A_93_74;2.A_126_107;2.A_130_111;2.A_134_115;2.A_229_210 15.0 1.99 18.0 1.22 23.0 ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.08', '4.83', '5.65'] ['1.19', '1.44', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2'] ['639', '29', '34'] ['113.38', '113.84', '114.19'] ['3.41', '2.33', '1.12'] ['0.00', '1.55', '0.60'] ['2.02', '-2.42', '-2.22'] ['120.28', '108.19', '111.69'] Pass GSH -1003653 0 2CA8__B__GSH 0.911 0.141 38.04 1.0 20.0 1.0 A 1212.0 B 2.0 . True 0.141;0.138;0.138;0.184;0.161;0.154;0.145;0.227;0.153;0.173;0.164;0.16;0.107;0.097;0.123;0.131;0.102;0.097;0.132;0.168;0.181;0.203;0.112;0.165;0.19;0.15;0.181;0.139;0.264 -0.207;-0.338;-0.107;0.008;0.199;0.054;-0.349;1.152;0.086;0.391;-0.428;-0.099;-0.563;-0.71;-0.732;-0.266;-0.757;-0.925;-0.467;-0.257;0.474;0.573;-0.595;-0.015;0.016;-0.092;0.496;-0.471;1.772 0.945;0.946;0.975;0.944;0.971;0.968;0.972;0.864;0.931;0.953;0.894;0.965;0.955;0.977;0.964;0.965;0.982;0.982;0.978;0.984;0.984;0.973;0.987;0.978;0.947;0.904;0.926;0.912;0.8 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.37;29.64;30.29;30.98;30.15;31.29;31.64;33.15;31.94;32.92;32.37;32.03;30.88;31.8;33.09;34.02;31.51;31.1;31.26;31.56;31.06;33.9;32.13;30.12;28.95;27.38;27.22;26.74;25.66;24.97;25.58;25.43;27.5;32.33;33.41;36.53;35.08;38.33;24.3;23.4;22.47;22.68;23.02;20.06;19.64;19.44;19.81;19.56;19.78;18.27;17.6;18.47;17.78;18.02;17.43;14.7;15.43;44.74;46.4;46.57;46.4;47.55;50.24;51.42;52.24;52.04;52.89;51.76;45.75;45.64;45.89;46.08;45.15;44.8;43.65;43.26;42.75;42.85;42.63;42.89;43.86;44.17;46.23;46.06;46.01;46.74;46.32;46.23;46.21;43.47;43.03;43.73;44.05;42.74;41.17;41.86;40.37;39.52;40.41;39.58;39.62;39.18;38.99;38.48;38.4;37.74;37.37;36.44;35.45;36.05;34.36;33.0;32.1;32.13;27.13;26.25;25.93;26.17;25.92;24.59;20.86;22.14;25.64;25.6;25.56;25.06;25.15;25.15;25.33;25.21;25.04;25.25;26.07;25.15;26.23;25.74;26.08;26.44;25.1;24.67;24.56;20.49;25.38;24.6;24.29;24.56;24.8;24.49;24.67;23.26;22.07;21.89;20.88;22.2;20.32;20.18;18.07;19.7;21.3;20.96;20.63;21.15;21.21;22.38;20.18;19.31;19.51;19.94;19.35;20.33;20.43;19.29;18.92;18.13;17.61;18.01;17.76;16.3;15.88;16.52;16.34;16.12;13.99;14.18;14.2;21.34;22.59;22.91;22.86;22.85;25.5;30.83;30.29;32.48;26.92;28.45;28.53;28.81;28.61;34.63;37.57;37.85;38.12;40.61;32.52;33.94;33.52;34.32;35.52;38.39;41.22;39.78;40.85;40.73;40.14;40.9;38.35;40.3;42.48;42.11;39.73;38.75;38.47;35.72;47.88;48.01;47.61;47.1;48.36;49.65;50.22;50.09;51.25;50.91;50.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;12;6;7;9;12;15;8;10;9;5;5;9;8;6;9;8;10;7;9;6;9;10;11;13;9;12 12;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8;11 12;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CA8_A:TYR.10-.;2CA8_A:PHE.11-.;2CA8_A:GLY.15-.;2CA8_A:ARG.16-.;2CA8_A:ALA.17-.;2CA8_A:SER.19-.;2CA8_A:ILE.20-.;2CA8_A:PHE.38-.;2CA8_A:TRP.41-.;2CA8_A:PRO.42-.;2CA8_A:LYS.45-.;2CA8_A:ILE.48-.;2CA8_A:GLY.50-.;2CA8_A:GLY.51-.;2CA8_A:LEU.53-.;2CA8_A:PRO.54-.;2CA8_A:ALA.55-.;2CA8_A:MET.68-.;2CA8_A:VAL.69-.;2CA8_A:GLU.70-.;2CA8_A:SER.71-.;2CA8_A:LEU.72-.;2CA8_A:ALA.73-.;2CA8_A:ILE.74-.;2CA8_A:GLU.103-.;2CA8_A:HIS.107-.;2CA8_A:TYR.110-.;2CA8_A:LEU.113-.;2CA8_A:PHE.211-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 30.02;30.3;27.87;27.65;24.91;30.64;34.19;37.29;37.38;39.84;43.03;42.02;41.92;46.26;55.67;41.93;42.2;41.89;43.09;42.62 30.020000457763672;30.299999237060547;27.869998931884766;27.649999618530273;24.90999984741211;30.64000129699707;34.189998626708984;37.290000915527344;37.380001068115234;39.84000015258789;43.029998779296875;42.02000045776367;41.92000198364258;46.26000213623047;55.66999816894531;41.93000030517578;42.20000076293945;41.88999938964844;43.09000015258789;42.619998931884766 25.43000030517578;26.170000076293945;25.56999969482422;25.059999465942383;25.40499973297119;27.574999809265137;27.649999618530273;30.05500030517578;31.045000076293945;31.030000686645508;31.270000457763672;31.984999656677246;31.984999656677246;31.290000915527344;31.18000030517578;32.63999938964844;35.739999771118164;36.04999923706055;39.84000015258789;35.45000076293945 False 20.0 20.0 0.0 0.1281788349151611 0.2120838165283203 2.49 0.2640 0.203 5.54 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.21 0.96 1751.0 1.840228748713974 29.86363904808907 27.88999938964844 2.49 2.46 8.7 2CA8 True 0.061 False False 2CA8_GSH_B 2ca8 2005-12-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.49 2ca8__1__1.A_2.A__1.B 2ca8 1 artifact 18 12 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.B A 2 2ca8__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 7.2056;10.7544;42.510549999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.A_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_104_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.D;2.D A;A 4;4 1.A_72_68;1.A_45_41;1.A_16_12;1.A_52_48;1.A_70_66;1.A_53_49;1.A_71_67;2.A_104_100 1.A_10_6;1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.A_211_207;2.A_100_96;2.A_101_97;2.A_104_100;2.A_131_127 15.0 3.03 18.0 1.58 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '47', '367', '1178', '1624'] ['68.10', '71.40', '53.32', '52.42', '54.60', '57.38', '21.67', '21.81'] ['13.17', '12.81', '29.21', '29.31', '50.12', '15.34', '8.14', '6.88'] ['20.60', '2.89', '0.16', '0.36', '6.99', '3.37', '0.86', '1.55'] ['0.00', '0.30', '4.56', '3.64', '2.13', '0.27', '1.87', '1.72'] ['-83.89', '95.81', '147.56', '-32.74', '-41.04', '-131.85', '152.31', '-27.38'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.80'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1'] ['93', '639', '639'] ['110.30', '122.14', '113.38'] ['2.38', '3.53', '3.41'] ['2.00', '0.02', '0.03'] ['3.19', '-2.05', '3.52'] ['117.90', '114.91', '125.37'] ['HB13'] ['2.23'] ['0.54'] ['8'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1003655 2 2CA8__B__GSH 0.911 0.141 38.04 1.0 20.0 1.0 A 1212.0 B 2.0 . True 0.141;0.138;0.138;0.184;0.161;0.154;0.145;0.227;0.153;0.173;0.164;0.16;0.107;0.097;0.123;0.131;0.102;0.097;0.132;0.168;0.181;0.203;0.112;0.165;0.19;0.15;0.181;0.139;0.264 -0.207;-0.338;-0.107;0.008;0.199;0.054;-0.349;1.152;0.086;0.391;-0.428;-0.099;-0.563;-0.71;-0.732;-0.266;-0.757;-0.925;-0.467;-0.257;0.474;0.573;-0.595;-0.015;0.016;-0.092;0.496;-0.471;1.772 0.945;0.946;0.975;0.944;0.971;0.968;0.972;0.864;0.931;0.953;0.894;0.965;0.955;0.977;0.964;0.965;0.982;0.982;0.978;0.984;0.984;0.973;0.987;0.978;0.947;0.904;0.926;0.912;0.8 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.37;29.64;30.29;30.98;30.15;31.29;31.64;33.15;31.94;32.92;32.37;32.03;30.88;31.8;33.09;34.02;31.51;31.1;31.26;31.56;31.06;33.9;32.13;30.12;28.95;27.38;27.22;26.74;25.66;24.97;25.58;25.43;27.5;32.33;33.41;36.53;35.08;38.33;24.3;23.4;22.47;22.68;23.02;20.06;19.64;19.44;19.81;19.56;19.78;18.27;17.6;18.47;17.78;18.02;17.43;14.7;15.43;44.74;46.4;46.57;46.4;47.55;50.24;51.42;52.24;52.04;52.89;51.76;45.75;45.64;45.89;46.08;45.15;44.8;43.65;43.26;42.75;42.85;42.63;42.89;43.86;44.17;46.23;46.06;46.01;46.74;46.32;46.23;46.21;43.47;43.03;43.73;44.05;42.74;41.17;41.86;40.37;39.52;40.41;39.58;39.62;39.18;38.99;38.48;38.4;37.74;37.37;36.44;35.45;36.05;34.36;33.0;32.1;32.13;27.13;26.25;25.93;26.17;25.92;24.59;20.86;22.14;25.64;25.6;25.56;25.06;25.15;25.15;25.33;25.21;25.04;25.25;26.07;25.15;26.23;25.74;26.08;26.44;25.1;24.67;24.56;20.49;25.38;24.6;24.29;24.56;24.8;24.49;24.67;23.26;22.07;21.89;20.88;22.2;20.32;20.18;18.07;19.7;21.3;20.96;20.63;21.15;21.21;22.38;20.18;19.31;19.51;19.94;19.35;20.33;20.43;19.29;18.92;18.13;17.61;18.01;17.76;16.3;15.88;16.52;16.34;16.12;13.99;14.18;14.2;21.34;22.59;22.91;22.86;22.85;25.5;30.83;30.29;32.48;26.92;28.45;28.53;28.81;28.61;34.63;37.57;37.85;38.12;40.61;32.52;33.94;33.52;34.32;35.52;38.39;41.22;39.78;40.85;40.73;40.14;40.9;38.35;40.3;42.48;42.11;39.73;38.75;38.47;35.72;47.88;48.01;47.61;47.1;48.36;49.65;50.22;50.09;51.25;50.91;50.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;12;6;7;9;12;15;8;10;9;5;5;9;8;6;9;8;10;7;9;6;9;10;11;13;9;12 12;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8;11 12;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CA8_A:TYR.10-.;2CA8_A:PHE.11-.;2CA8_A:GLY.15-.;2CA8_A:ARG.16-.;2CA8_A:ALA.17-.;2CA8_A:SER.19-.;2CA8_A:ILE.20-.;2CA8_A:PHE.38-.;2CA8_A:TRP.41-.;2CA8_A:PRO.42-.;2CA8_A:LYS.45-.;2CA8_A:ILE.48-.;2CA8_A:GLY.50-.;2CA8_A:GLY.51-.;2CA8_A:LEU.53-.;2CA8_A:PRO.54-.;2CA8_A:ALA.55-.;2CA8_A:MET.68-.;2CA8_A:VAL.69-.;2CA8_A:GLU.70-.;2CA8_A:SER.71-.;2CA8_A:LEU.72-.;2CA8_A:ALA.73-.;2CA8_A:ILE.74-.;2CA8_A:GLU.103-.;2CA8_A:HIS.107-.;2CA8_A:TYR.110-.;2CA8_A:LEU.113-.;2CA8_A:PHE.211-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 30.02;30.3;27.87;27.65;24.91;30.64;34.19;37.29;37.38;39.84;43.03;42.02;41.92;46.26;55.67;41.93;42.2;41.89;43.09;42.62 30.020000457763672;30.299999237060547;27.869998931884766;27.649999618530273;24.90999984741211;30.64000129699707;34.189998626708984;37.290000915527344;37.380001068115234;39.84000015258789;43.029998779296875;42.02000045776367;41.92000198364258;46.26000213623047;55.66999816894531;41.93000030517578;42.20000076293945;41.88999938964844;43.09000015258789;42.619998931884766 25.43000030517578;26.170000076293945;25.56999969482422;25.059999465942383;25.40499973297119;27.574999809265137;27.649999618530273;30.05500030517578;31.045000076293945;31.030000686645508;31.270000457763672;31.984999656677246;31.984999656677246;31.290000915527344;31.18000030517578;32.63999938964844;35.739999771118164;36.04999923706055;39.84000015258789;35.45000076293945 False 20.0 20.0 0.0 0.1281788349151611 0.2120838165283203 2.49 0.2640 0.203 5.54 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.21 0.96 1751.0 1.840228748713974 29.86363904808907 27.88999938964844 2.49 2.46 8.7 2CA8 True 0.061 False False 2CA8_GSH_B 2ca8 2005-12-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.49 2ca8__1__2.A__2.B 2ca8 1 artifact 18 11 2.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 2.B A 2 2ca8__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -12.91635;-0.8631;52.397450000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 11 2.A_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_70_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8038601,SCOP2B__8038602,Pfam__PF02798,Pfam__PF00043,UniProt__P30113 1.D;2.D A;A 4;4 2.A_52_48;2.A_71_67;2.A_16_12;2.A_45_41;2.A_70_66;2.A_53_49 1.A_100_96;1.A_101_97;1.A_104_100;1.A_131_127;2.A_10_6;2.A_11_7;2.A_16_12;2.A_41_37;2.A_45_41;2.A_51_47;2.A_52_48;2.A_53_49;2.A_54_50;2.A_69_65;2.A_70_66;2.A_71_67;2.A_72_68;2.A_211_207 15.0 3.03 18.0 1.58 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '47', '367', '1178', '1624'] ['68.10', '71.40', '53.32', '52.42', '54.60', '57.38', '21.67', '21.81'] ['13.17', '12.81', '29.21', '29.31', '50.12', '15.34', '8.14', '6.88'] ['20.60', '2.89', '0.16', '0.36', '6.99', '3.37', '0.86', '1.55'] ['0.00', '0.30', '4.56', '3.64', '2.13', '0.27', '1.87', '1.72'] ['-83.89', '95.81', '147.56', '-32.74', '-41.04', '-131.85', '152.31', '-27.38'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.80'] ['1.41', '1.40'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1'] ['93', '639', '639'] ['110.30', '122.14', '113.38'] ['2.38', '3.53', '3.41'] ['2.00', '0.02', '0.03'] ['3.19', '-2.05', '3.52'] ['117.90', '114.91', '125.37'] ['HB13'] ['2.23'] ['0.54'] ['8'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1004151 0 6SR8__C__GSH 0.93 0.13 28.43 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.094;0.102;0.147;0.172;0.147;0.106;0.122;0.106;0.137;0.107;0.102;0.116;0.125;0.131;0.12;0.169;0.138;0.14;0.123;0.143;0.113;0.106;0.122;0.149;0.128;0.138;0.145;0.14;0.147;0.136;0.141;0.141;0.141;0.137;0.139;0.134;0.116;0.116;0.139;0.221 -0.204;-0.068;0.916;0.377;0.799;0.344;0.313;0.021;0.713;-0.334;-0.458;0.173;0.297;0.193;0.174;0.629;0.386;-0.089;0.461;0.469;0.224;-0.056;-0.351;0.907;0.425;0.733;0.876;-0.018;0.679;0.532;0.662;0.644;0.729;0.5;0.616;0.426;0.253;-0.241;0.828;1.384 0.961;0.945;0.941;0.905;0.948;0.959;0.949;0.939;0.913;0.945;0.944;0.922;0.937;0.91;0.936;0.867;0.855;0.921;0.964;0.951;0.972;0.934;0.94;0.899;0.954;0.931;0.952;0.939;0.945;0.938;0.926;0.93;0.915;0.94;0.949;0.909;0.922;0.941;0.915;0.776 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.44;22.96;26.2;22.74;18.18;20.19;18.39;23.67;20.42;20.04;22.09;24.05;26.93;27.55;21.81;21.81;22.07;28.4;24.5;24.05;28.86;22.69;24.0;26.21;24.44;24.7;24.63;24.78;27.23;28.8;29.64;29.55;29.73;29.73;29.73;23.25;26.54;25.28;27.49;28.99;27.9;31.85;34.79;34.79;34.79;26.87;22.62;32.53;28.75;28.03;31.69;30.48;38.96;55.0;32.24;27.15;33.63;33.63;38.03;38.03;36.58;36.58;46.76;46.76;66.0;66.0;66.0;29.21;29.37;26.35;26.61;28.31;33.47;29.1;35.75;35.05;35.24;33.97;40.16;40.16;34.92;34.92;34.92;42.9;42.9;42.9;27.19;27.56;25.9;22.41;23.66;24.41;32.63;33.07;28.4;28.4;27.25;27.81;23.82;23.88;23.32;23.74;25.93;33.37;27.98;27.98;28.49;28.49;31.11;31.11;21.98;22.99;21.9;20.38;22.64;25.62;22.38;25.92;26.63;25.22;23.24;26.38;27.58;27.16;27.16;26.86;31.1;31.95;30.26;27.89;25.17;26.16;21.98;24.83;20.02;30.2;31.39;24.03;24.03;24.03;22.14;26.24;27.18;25.51;24.44;27.59;26.91;26.09;29.16;26.56;31.49;29.33;29.33;33.1;33.1;34.99;34.99;21.82;26.29;24.65;20.57;24.25;21.35;21.65;20.63;17.49;22.35;24.16;26.19;31.55;29.11;29.11;25.62;25.62;25.98;25.98;24.76;26.82;26.82;29.0;29.0;25.97;18.33;21.66;24.47;19.97;24.84;24.28;31.17;22.0;23.97;29.81;29.81;29.81;29.13;29.13;29.13;28.66;26.73;36.15;28.66;28.41;27.84;31.21;25.17;34.39;32.08;34.1;33.41;33.41;37.45;37.45;37.45;30.2;30.2;30.2;29.28;35.3;33.01;31.67;38.85;38.11;34.27;44.25;35.14;42.36;46.62;46.62;28.95;31.95;32.06;32.38;29.47;30.09;30.57;28.97;34.74;38.34;35.36;35.36;36.11;36.69;36.69;36.69;34.76;34.76;34.76;34.24;42.99;39.51;35.1;45.22;51.98;52.01;55.39;46.93;41.09;51.59;54.26;54.26;62.37;62.37;56.31;56.31;36.65;40.3;35.68;34.72;43.09;59.16;63.62;55.35;43.98;48.36;51.71;51.71;66.42;66.42;28.91;29.1;31.92;27.42;35.52;31.99;33.23;38.2;32.13;34.69;34.92;42.62;42.62;38.38;38.38;39.87;39.87;45.83;45.83;38.56;38.56;38.56;24.0;25.26;23.85;23.45;24.84;24.63;20.16;22.73;23.07;20.93;20.06;19.61;28.8;30.32;29.81;29.81;24.19;27.28;27.68;25.12;23.53;21.84;23.23;24.04;24.09;23.39;22.35;24.27;25.05;26.21;27.88;28.06;28.06;30.06;30.06;23.19;29.24;27.01;22.58;27.89;27.82;35.09;33.47;33.47;33.47;23.51;24.12;27.59;27.96;28.77;29.42;28.22;28.94;34.52;34.52;35.31;25.81;21.23;19.23;19.5;25.11;27.2;30.56;32.65;43.88;30.98;25.47;30.13;30.13;32.64;32.64;36.67;36.67;39.18;39.18;52.65;52.65;52.65;20.52;21.67;22.32;22.83;22.17;23.23;27.36;24.62;26.0;26.61;27.87;27.87;27.87;32.84;32.84;32.84;18.97;16.67;18.24;22.69;17.25;16.91;23.71;20.0;20.7;20.7;20.29;20.29;28.45;28.45;19.51;21.9;19.99;22.05;24.25;23.41;26.28;29.1;29.1;29.1;22.96;24.49;23.07;23.0;20.02;27.56;29.39;24.03;24.03;24.03;20.19;22.16;21.15;21.33;23.65;20.58;23.14;27.38;28.07;24.23;26.59;28.38;28.38;24.69;24.69;19.72;19.66;20.46;20.15;20.68;19.06;23.66;23.59;24.81;24.81;22.87;24.81;23.09;26.51;20.15;17.75;19.86;21.18;20.65;29.78;27.7;21.3;21.3;23.84;25.42;25.42;25.42;24.78;24.78;24.78;24.33;24.68;24.78;24.2;25.07;25.5;26.69;26.38;29.19;29.62;30.08;30.6;30.6;32.03;32.03;32.03;31.66;31.66;31.66;24.27;25.61;26.29;21.86;20.13;20.9;23.08;27.88;29.13;30.73;24.16;24.16;25.08;27.69;27.69;27.69;33.46;33.46;33.46;23.27;19.19;19.13;22.39;24.65;20.13;22.92;27.92;23.02;29.58;24.15;24.15;24.15;27.5;27.5;27.5;21.64;24.53;26.92;23.03;27.15;25.82;25.96;29.44;32.58;32.58;30.99;23.9;21.93;25.06;25.69;22.94;24.5;24.9;23.0;28.68;26.32;27.53;29.4;29.4;29.87;29.87;29.87;27.6;27.6;27.6;22.05;29.47;32.26;29.37;27.11;31.38;38.78;33.51;39.94;40.4;26.46;35.37;32.53;32.53;46.53;40.22;47.92;25.83;26.95;25.93;27.77;24.4;25.87;27.49;20.62;22.08;23.57;24.03;31.0;32.34;29.28;29.28;32.99;24.74;26.5;28.28;28.84;24.5;21.47;24.93;32.35;24.97;25.84;27.83;27.37;24.35;21.83;26.36;29.4;25.77;29.97;29.97;31.01;31.01;33.4;33.4;32.85;26.19;26.19;31.63;31.63;35.66;35.62;33.86;34.15;30.01;35.04;30.08;30.33;29.1;30.95;32.28;29.44;42.79;42.75;36.01;36.01;36.1;36.39;34.92;37.14;35.33;40.96;45.48;49.28;45.54;41.73;55.48;57.61;82.06;77.55;51.15;57.48;49.16;54.57;50.07;50.07;66.58;66.58;69.14;69.14;98.47;61.37;61.37;68.97;68.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR8_A:TYR.8-.;6SR8_A:THR.9-.;6SR8_A:ALA.10-.;6SR8_A:LYS.11-.;6SR8_A:ILE.12-.;6SR8_A:CYS.13-.;6SR8_A:PRO.14-.;6SR8_A:PHE.15-.;6SR8_A:ALA.16-.;6SR8_A:GLN.17-.;6SR8_A:ARG.18-.;6SR8_A:VAL.19-.;6SR8_A:ILE.37-.;6SR8_A:ASP.38-.;6SR8_A:LEU.39-.;6SR8_A:GLN.40-.;6SR8_A:ASN.41-.;6SR8_A:LYS.42-.;6SR8_A:TYR.46-.;6SR8_A:ASN.51-.;6SR8_A:ALA.53-.;6SR8_A:SER.54-.;6SR8_A:LYS.55-.;6SR8_A:VAL.56-.;6SR8_A:PRO.57-.;6SR8_A:ALA.58-.;6SR8_A:ALA.79-.;6SR8_A:GLU.80-.;6SR8_A:SER.81-.;6SR8_A:LEU.82-.;6SR8_A:ILE.83-.;6SR8_A:LEU.84-.;6SR8_A:VAL.85-.;6SR8_A:SER.116-.;6SR8_A:ILE.120-.;6SR8_A:HIS.124-.;6SR8_A:PHE.167-.;6SR8_A:ARG.170-.;6SR8_A:TYR.230-.;6SR8_A:ARG.233-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 23.91;23.01;24.5;22.34;23.73;29.23;25.32;26.25;23.04;24.72;25.76;28.66;23.48;26.69;33.25;25.54;32.55;43.54;41.19;41.98;28.69;28.69;27.62;35.08;35.08;30.38;30.38;29.66;30.91;32.03;32.03;30.65;39.05;39.05 23.90999984741211;23.010000228881836;24.5;22.34000015258789;23.73000144958496;29.23000144958496;25.31999969482422;26.25;23.040000915527344;24.720001220703125;25.760000228881836;28.65999984741211;23.479999542236328;26.690000534057617;33.25;25.540000915527344;32.54999923706055;43.540000915527344;41.189998626708984;41.980003356933594;28.690000534057617;28.690000534057617;27.6200008392334;35.08000183105469;35.08000183105469;30.3799991607666;30.3799991607666;29.65999984741211;30.90999984741211;32.029998779296875;32.029998779296875;30.649999618530273;39.04999923706055;39.04999923706055 26.31999969482422;25.949999809265137;25.145000457763672;25.270000457763672;25.420000076293945;26.25;26.600000381469727;27.369998931884766;28.175000190734863;27.869998931884766;28.65999984741211;30.260000228881836;29.325000762939453;28.959999084472656;28.280000686645508;31.94999885559082;32.00999927520752;32.92499923706055;34.52000045776367;34.380001068115234;26.81999969482422;26.09500026702881;25.809999465942383;25.979999542236328;26.755000114440918;26.270000457763672;25.989999771118164;27.579999923706055;29.03499984741211;28.489999771118164;29.875;32.029998779296875;31.989999771118164;31.969999313354492 False 34.0 20.0 0.0 0.3611435890197754 0.7876121997833252 1.94 0.25 0.2 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.85 2.37 7693.0 1.0480091586245757 39.05092037314481 35.709999084472656 1.94 1.9 5.28 6SR8 True 0.0499999999999999 False True 6SR8_GSH_C 6sr8 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.94 6sr8__1__1.A__1.C 6sr8 1 artifact 26 13 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.C A 2 6sr8__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.840000000000002;77.98705000000001;-8.6518 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 26 13 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_15_type:hydrophobic_contacts;1.A_54_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.E A 3 1.A_81_79;1.A_80_78;1.A_15_13;1.A_82_80;1.A_55_53;1.A_56_54;1.A_42_40;1.A_18_16;1.A_54_52 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_37_35;1.A_39_37;1.A_40_38;1.A_42_40;1.A_46_44;1.A_51_49;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_79_77;1.A_80_78;1.A_81_79;1.A_82_80;1.A_84_82;1.A_167_165;2.A_113_111;2.A_117_115 14.0 2.11 12.0 1.34 15.0 ['C3,CA3,N3,C2'] ['348'] ['35.98'] ['13.90'] ['0.05'] ['4.60'] ['-130.26'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.74', '5.02'] ['1.44', '1.44'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['0.77', '1.42'] ['-2.07', '-2.15'] ['111.86', '106.28'] Pass GSH -1004152 1 6SR8__C__GSH 0.93 0.13 28.43 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.094;0.102;0.147;0.172;0.147;0.106;0.122;0.106;0.137;0.107;0.102;0.116;0.125;0.131;0.12;0.169;0.138;0.14;0.123;0.143;0.113;0.106;0.122;0.149;0.128;0.138;0.145;0.14;0.147;0.136;0.141;0.141;0.141;0.137;0.139;0.134;0.116;0.116;0.139;0.221 -0.204;-0.068;0.916;0.377;0.799;0.344;0.313;0.021;0.713;-0.334;-0.458;0.173;0.297;0.193;0.174;0.629;0.386;-0.089;0.461;0.469;0.224;-0.056;-0.351;0.907;0.425;0.733;0.876;-0.018;0.679;0.532;0.662;0.644;0.729;0.5;0.616;0.426;0.253;-0.241;0.828;1.384 0.961;0.945;0.941;0.905;0.948;0.959;0.949;0.939;0.913;0.945;0.944;0.922;0.937;0.91;0.936;0.867;0.855;0.921;0.964;0.951;0.972;0.934;0.94;0.899;0.954;0.931;0.952;0.939;0.945;0.938;0.926;0.93;0.915;0.94;0.949;0.909;0.922;0.941;0.915;0.776 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.44;22.96;26.2;22.74;18.18;20.19;18.39;23.67;20.42;20.04;22.09;24.05;26.93;27.55;21.81;21.81;22.07;28.4;24.5;24.05;28.86;22.69;24.0;26.21;24.44;24.7;24.63;24.78;27.23;28.8;29.64;29.55;29.73;29.73;29.73;23.25;26.54;25.28;27.49;28.99;27.9;31.85;34.79;34.79;34.79;26.87;22.62;32.53;28.75;28.03;31.69;30.48;38.96;55.0;32.24;27.15;33.63;33.63;38.03;38.03;36.58;36.58;46.76;46.76;66.0;66.0;66.0;29.21;29.37;26.35;26.61;28.31;33.47;29.1;35.75;35.05;35.24;33.97;40.16;40.16;34.92;34.92;34.92;42.9;42.9;42.9;27.19;27.56;25.9;22.41;23.66;24.41;32.63;33.07;28.4;28.4;27.25;27.81;23.82;23.88;23.32;23.74;25.93;33.37;27.98;27.98;28.49;28.49;31.11;31.11;21.98;22.99;21.9;20.38;22.64;25.62;22.38;25.92;26.63;25.22;23.24;26.38;27.58;27.16;27.16;26.86;31.1;31.95;30.26;27.89;25.17;26.16;21.98;24.83;20.02;30.2;31.39;24.03;24.03;24.03;22.14;26.24;27.18;25.51;24.44;27.59;26.91;26.09;29.16;26.56;31.49;29.33;29.33;33.1;33.1;34.99;34.99;21.82;26.29;24.65;20.57;24.25;21.35;21.65;20.63;17.49;22.35;24.16;26.19;31.55;29.11;29.11;25.62;25.62;25.98;25.98;24.76;26.82;26.82;29.0;29.0;25.97;18.33;21.66;24.47;19.97;24.84;24.28;31.17;22.0;23.97;29.81;29.81;29.81;29.13;29.13;29.13;28.66;26.73;36.15;28.66;28.41;27.84;31.21;25.17;34.39;32.08;34.1;33.41;33.41;37.45;37.45;37.45;30.2;30.2;30.2;29.28;35.3;33.01;31.67;38.85;38.11;34.27;44.25;35.14;42.36;46.62;46.62;28.95;31.95;32.06;32.38;29.47;30.09;30.57;28.97;34.74;38.34;35.36;35.36;36.11;36.69;36.69;36.69;34.76;34.76;34.76;34.24;42.99;39.51;35.1;45.22;51.98;52.01;55.39;46.93;41.09;51.59;54.26;54.26;62.37;62.37;56.31;56.31;36.65;40.3;35.68;34.72;43.09;59.16;63.62;55.35;43.98;48.36;51.71;51.71;66.42;66.42;28.91;29.1;31.92;27.42;35.52;31.99;33.23;38.2;32.13;34.69;34.92;42.62;42.62;38.38;38.38;39.87;39.87;45.83;45.83;38.56;38.56;38.56;24.0;25.26;23.85;23.45;24.84;24.63;20.16;22.73;23.07;20.93;20.06;19.61;28.8;30.32;29.81;29.81;24.19;27.28;27.68;25.12;23.53;21.84;23.23;24.04;24.09;23.39;22.35;24.27;25.05;26.21;27.88;28.06;28.06;30.06;30.06;23.19;29.24;27.01;22.58;27.89;27.82;35.09;33.47;33.47;33.47;23.51;24.12;27.59;27.96;28.77;29.42;28.22;28.94;34.52;34.52;35.31;25.81;21.23;19.23;19.5;25.11;27.2;30.56;32.65;43.88;30.98;25.47;30.13;30.13;32.64;32.64;36.67;36.67;39.18;39.18;52.65;52.65;52.65;20.52;21.67;22.32;22.83;22.17;23.23;27.36;24.62;26.0;26.61;27.87;27.87;27.87;32.84;32.84;32.84;18.97;16.67;18.24;22.69;17.25;16.91;23.71;20.0;20.7;20.7;20.29;20.29;28.45;28.45;19.51;21.9;19.99;22.05;24.25;23.41;26.28;29.1;29.1;29.1;22.96;24.49;23.07;23.0;20.02;27.56;29.39;24.03;24.03;24.03;20.19;22.16;21.15;21.33;23.65;20.58;23.14;27.38;28.07;24.23;26.59;28.38;28.38;24.69;24.69;19.72;19.66;20.46;20.15;20.68;19.06;23.66;23.59;24.81;24.81;22.87;24.81;23.09;26.51;20.15;17.75;19.86;21.18;20.65;29.78;27.7;21.3;21.3;23.84;25.42;25.42;25.42;24.78;24.78;24.78;24.33;24.68;24.78;24.2;25.07;25.5;26.69;26.38;29.19;29.62;30.08;30.6;30.6;32.03;32.03;32.03;31.66;31.66;31.66;24.27;25.61;26.29;21.86;20.13;20.9;23.08;27.88;29.13;30.73;24.16;24.16;25.08;27.69;27.69;27.69;33.46;33.46;33.46;23.27;19.19;19.13;22.39;24.65;20.13;22.92;27.92;23.02;29.58;24.15;24.15;24.15;27.5;27.5;27.5;21.64;24.53;26.92;23.03;27.15;25.82;25.96;29.44;32.58;32.58;30.99;23.9;21.93;25.06;25.69;22.94;24.5;24.9;23.0;28.68;26.32;27.53;29.4;29.4;29.87;29.87;29.87;27.6;27.6;27.6;22.05;29.47;32.26;29.37;27.11;31.38;38.78;33.51;39.94;40.4;26.46;35.37;32.53;32.53;46.53;40.22;47.92;25.83;26.95;25.93;27.77;24.4;25.87;27.49;20.62;22.08;23.57;24.03;31.0;32.34;29.28;29.28;32.99;24.74;26.5;28.28;28.84;24.5;21.47;24.93;32.35;24.97;25.84;27.83;27.37;24.35;21.83;26.36;29.4;25.77;29.97;29.97;31.01;31.01;33.4;33.4;32.85;26.19;26.19;31.63;31.63;35.66;35.62;33.86;34.15;30.01;35.04;30.08;30.33;29.1;30.95;32.28;29.44;42.79;42.75;36.01;36.01;36.1;36.39;34.92;37.14;35.33;40.96;45.48;49.28;45.54;41.73;55.48;57.61;82.06;77.55;51.15;57.48;49.16;54.57;50.07;50.07;66.58;66.58;69.14;69.14;98.47;61.37;61.37;68.97;68.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR8_A:TYR.8-.;6SR8_A:THR.9-.;6SR8_A:ALA.10-.;6SR8_A:LYS.11-.;6SR8_A:ILE.12-.;6SR8_A:CYS.13-.;6SR8_A:PRO.14-.;6SR8_A:PHE.15-.;6SR8_A:ALA.16-.;6SR8_A:GLN.17-.;6SR8_A:ARG.18-.;6SR8_A:VAL.19-.;6SR8_A:ILE.37-.;6SR8_A:ASP.38-.;6SR8_A:LEU.39-.;6SR8_A:GLN.40-.;6SR8_A:ASN.41-.;6SR8_A:LYS.42-.;6SR8_A:TYR.46-.;6SR8_A:ASN.51-.;6SR8_A:ALA.53-.;6SR8_A:SER.54-.;6SR8_A:LYS.55-.;6SR8_A:VAL.56-.;6SR8_A:PRO.57-.;6SR8_A:ALA.58-.;6SR8_A:ALA.79-.;6SR8_A:GLU.80-.;6SR8_A:SER.81-.;6SR8_A:LEU.82-.;6SR8_A:ILE.83-.;6SR8_A:LEU.84-.;6SR8_A:VAL.85-.;6SR8_A:SER.116-.;6SR8_A:ILE.120-.;6SR8_A:HIS.124-.;6SR8_A:PHE.167-.;6SR8_A:ARG.170-.;6SR8_A:TYR.230-.;6SR8_A:ARG.233-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 23.91;23.01;24.5;22.34;23.73;29.23;25.32;26.25;23.04;24.72;25.76;28.66;23.48;26.69;33.25;25.54;32.55;43.54;41.19;41.98;28.69;28.69;27.62;35.08;35.08;30.38;30.38;29.66;30.91;32.03;32.03;30.65;39.05;39.05 23.90999984741211;23.010000228881836;24.5;22.34000015258789;23.73000144958496;29.23000144958496;25.31999969482422;26.25;23.040000915527344;24.720001220703125;25.760000228881836;28.65999984741211;23.479999542236328;26.690000534057617;33.25;25.540000915527344;32.54999923706055;43.540000915527344;41.189998626708984;41.980003356933594;28.690000534057617;28.690000534057617;27.6200008392334;35.08000183105469;35.08000183105469;30.3799991607666;30.3799991607666;29.65999984741211;30.90999984741211;32.029998779296875;32.029998779296875;30.649999618530273;39.04999923706055;39.04999923706055 26.31999969482422;25.949999809265137;25.145000457763672;25.270000457763672;25.420000076293945;26.25;26.600000381469727;27.369998931884766;28.175000190734863;27.869998931884766;28.65999984741211;30.260000228881836;29.325000762939453;28.959999084472656;28.280000686645508;31.94999885559082;32.00999927520752;32.92499923706055;34.52000045776367;34.380001068115234;26.81999969482422;26.09500026702881;25.809999465942383;25.979999542236328;26.755000114440918;26.270000457763672;25.989999771118164;27.579999923706055;29.03499984741211;28.489999771118164;29.875;32.029998779296875;31.989999771118164;31.969999313354492 False 34.0 20.0 0.0 0.3611435890197754 0.7876121997833252 1.94 0.25 0.2 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.85 2.37 7693.0 1.0480091586245757 39.05092037314481 35.709999084472656 1.94 1.9 5.28 6SR8 True 0.0499999999999999 False True 6SR8_GSH_C 6sr8 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.94 6sr8__1__2.A__2.C 6sr8 1 artifact 26 13 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.C A 2 6sr8__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -10.840000000000002;77.98705000000001;8.6518 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 26 13 2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_15_type:hydrophobic_contacts;2.A_54_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_55_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.E A 3 2.A_18_16;2.A_54_52;2.A_82_80;2.A_15_13;2.A_80_78;2.A_81_79;2.A_55_53;2.A_42_40;2.A_56_54 1.A_113_111;1.A_117_115;2.A_10_8;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_16_14;2.A_18_16;2.A_37_35;2.A_39_37;2.A_40_38;2.A_42_40;2.A_46_44;2.A_51_49;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_57_55;2.A_79_77;2.A_80_78;2.A_81_79;2.A_82_80;2.A_84_82;2.A_167_165 14.0 2.11 12.0 1.34 15.0 ['C3,CA3,N3,C2'] ['348'] ['35.98'] ['13.90'] ['0.05'] ['4.60'] ['-130.26'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.74', '5.02'] ['1.44', '1.44'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['0.77', '1.42'] ['-2.07', '-2.15'] ['111.86', '106.28'] Pass GSH -1004153 2 6SR8__D__GSH 0.936 0.135 29.32 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.091;0.132;0.164;0.125;0.114;0.144;0.112;0.117;0.109;0.111;0.096;0.111;0.18;0.16;0.141;0.108;0.1;0.115;0.135;0.16;0.127;0.123;0.12;0.123;0.122;0.156;0.123;0.128;0.09;0.076;0.121;0.113;0.117;0.147;0.118;0.135;0.09;0.156;0.171;0.169;0.174;0.128;0.154;0.139;0.152;0.131;0.141;0.122;0.135;0.114 -0.327;0.534;0.261;0.285;0.088;0.038;-0.414;-0.03;0.14;-0.319;-0.158;0.108;1.589;0.202;0.662;0.394;-0.099;0.23;0.672;0.489;-0.071;0.329;0.183;0.065;0.219;0.427;0.137;-0.263;-0.296;-0.53;0.104;0.224;0.142;0.013;0.218;0.556;-0.244;1.1;0.419;1.073;1.383;0.365;0.935;0.684;0.769;0.434;0.549;0.392;0.053;0.255 0.952;0.949;0.927;0.923;0.963;0.91;0.929;0.891;0.936;0.923;0.935;0.94;0.943;0.908;0.933;0.962;0.964;0.946;0.943;0.898;0.934;0.92;0.962;0.92;0.917;0.931;0.895;0.895;0.957;0.963;0.954;0.952;0.912;0.921;0.93;0.946;0.934;0.964;0.955;0.93;0.931;0.946;0.954;0.94;0.936;0.957;0.875;0.92;0.953;0.931 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.27;33.7;31.93;29.85;29.91;30.15;32.25;28.61;32.17;29.31;33.69;29.13;40.44;35.89;35.89;38.7;34.33;38.61;35.18;40.43;28.58;35.12;32.55;35.77;34.29;42.14;42.14;29.64;32.17;32.36;36.93;35.28;38.92;46.02;57.13;69.96;35.57;38.6;42.33;42.33;46.7;46.7;55.22;55.22;68.56;68.56;83.95;83.95;83.95;29.34;33.7;32.24;36.36;35.98;35.39;35.21;40.43;43.18;43.18;42.47;33.15;39.41;30.86;32.97;38.1;41.68;39.78;47.29;45.71;45.71;50.01;34.14;37.59;33.28;31.05;34.81;36.16;34.55;39.16;36.18;40.96;45.11;41.77;41.77;43.39;43.39;27.13;33.14;32.24;26.95;34.38;36.41;31.84;37.45;38.08;32.56;39.77;41.26;41.26;43.7;43.7;35.72;32.42;31.21;34.99;36.35;41.15;38.81;42.86;42.86;38.9;43.62;43.62;32.39;38.9;38.02;37.66;31.56;32.82;36.19;36.78;36.73;34.2;34.52;32.4;38.87;46.67;37.87;37.87;43.43;44.14;44.07;41.05;38.89;35.11;33.14;38.59;35.79;37.41;36.47;31.2;36.37;34.06;34.0;38.12;42.14;39.77;44.89;44.89;43.76;43.76;37.44;37.44;43.64;40.8;40.8;45.74;45.74;27.64;28.32;28.74;25.03;23.15;28.74;30.52;29.91;28.11;35.83;26.73;27.96;33.17;33.99;27.78;27.78;36.63;35.9;33.73;42.99;33.55;27.35;25.23;31.79;30.72;28.0;28.26;30.84;32.82;30.27;33.61;33.92;37.01;37.01;37.01;33.01;31.85;26.25;33.98;34.54;39.62;38.22;41.45;41.45;41.45;34.58;34.94;34.69;36.07;41.58;45.33;51.52;60.73;56.66;41.49;41.93;49.9;49.9;54.4;54.4;61.83;61.83;72.88;72.88;67.99;67.99;67.99;36.05;32.65;33.7;30.47;30.37;37.38;32.73;41.72;43.26;39.18;36.44;44.86;44.86;39.27;39.27;39.27;50.06;50.06;50.06;35.86;35.4;30.26;26.25;28.96;31.45;43.03;42.48;34.75;34.75;29.59;28.89;28.94;28.44;28.55;35.36;28.25;34.67;34.26;34.26;42.43;42.43;33.9;33.9;26.7;28.85;30.28;24.35;25.6;32.19;30.11;28.41;31.25;27.64;31.97;32.03;34.62;30.72;30.72;36.13;34.1;37.5;33.17;38.37;30.21;30.32;29.61;32.96;27.59;36.25;36.39;33.11;33.11;33.11;31.16;37.23;31.47;35.67;31.73;36.04;35.84;39.01;37.81;37.39;44.68;38.08;38.08;43.24;43.24;45.38;45.38;27.21;28.86;31.28;26.86;28.2;25.58;26.87;27.01;28.26;25.87;28.27;32.65;34.63;33.85;33.85;30.69;30.69;32.24;32.24;32.41;31.05;31.05;33.92;33.92;25.76;25.08;33.1;27.63;30.99;31.55;25.93;30.91;30.1;37.19;37.86;37.86;37.86;31.11;31.11;31.11;36.97;34.92;30.91;30.87;30.99;31.71;31.66;32.48;44.37;41.91;37.19;38.06;38.06;37.99;37.99;37.99;38.97;38.97;38.97;31.17;38.69;34.22;31.94;38.85;37.88;36.42;36.65;37.41;46.43;46.62;46.62;35.39;36.04;34.13;30.93;33.14;29.09;26.64;26.98;42.47;43.24;39.76;39.76;34.9;31.97;31.97;31.97;32.38;32.38;32.38;36.17;36.96;35.5;31.19;40.36;48.02;55.14;56.63;57.29;43.41;44.35;48.44;48.44;57.63;57.63;68.75;68.75;35.43;39.63;40.29;37.16;45.35;41.79;50.39;49.61;42.52;47.55;54.42;54.42;59.53;59.53;34.8;34.64;38.05;33.8;35.29;31.59;37.42;35.84;27.39;41.77;41.56;42.35;42.35;37.91;37.91;44.9;44.9;43.01;43.01;32.87;32.87;32.87;31.76;31.53;28.37;26.84;31.27;30.58;27.17;25.5;30.29;23.14;28.39;27.33;38.11;37.84;37.52;37.52;32.6;30.6;36.35;27.76;32.79;23.4;28.51;26.28;32.36;33.56;28.08;34.22;40.27;40.27;40.27;26.5;29.38;29.65;26.76;26.57;25.5;29.66;27.8;31.8;35.25;31.89;31.89;33.36;33.36;29.82;31.12;26.39;27.41;30.93;35.79;37.34;37.12;37.12;37.12;22.33;27.63;30.04;30.65;26.22;30.89;26.79;33.15;31.46;31.46;37.07;27.83;23.22;26.31;25.85;31.73;26.47;35.99;35.82;42.14;33.39;27.86;38.07;38.07;31.76;31.76;43.19;43.19;42.98;42.98;50.57;50.57;50.57;27.77;25.67;23.96;26.82;26.8;30.95;25.99;33.33;30.8;32.15;37.14;37.14;37.14;31.18;31.18;31.18;21.4;21.19;22.65;22.01;30.18;25.6;25.28;25.42;36.22;36.22;30.71;30.71;30.34;30.34;19.34;24.19;28.52;28.95;27.28;23.21;29.03;32.74;32.74;32.74;24.22;25.11;24.16;24.39;24.14;29.07;30.13;28.97;28.97;28.97;22.47;26.38;25.72;23.63;27.29;26.35;29.51;26.05;27.55;26.97;31.65;32.74;32.74;31.62;31.62;26.03;27.15;24.63;25.87;24.96;24.49;31.24;32.58;29.95;29.95;29.38;24.19;23.66;26.99;22.71;26.51;30.29;25.42;26.82;29.03;28.4;31.81;31.81;36.35;30.51;30.51;30.51;32.19;32.19;32.19;26.93;28.25;25.9;24.06;28.7;26.32;32.55;31.78;32.32;33.9;34.45;31.59;31.59;39.06;39.06;39.06;38.14;38.14;38.14;24.37;26.63;26.97;23.98;28.61;25.23;25.85;24.89;29.25;31.96;34.33;34.33;30.27;31.02;31.02;31.02;29.87;29.87;29.87;24.06;21.8;23.84;25.78;24.29;23.14;29.3;28.87;26.16;29.15;27.76;27.76;27.76;35.17;35.17;35.17;30.62;32.63;32.82;27.34;31.39;30.8;36.75;39.15;37.66;37.66;36.97;33.35;30.65;34.44;31.92;35.33;39.04;40.29;32.27;40.01;36.78;42.4;46.85;46.85;48.34;48.34;48.34;38.73;38.73;38.73;38.79;40.35;42.85;46.58;42.03;50.89;57.9;51.22;54.37;51.84;46.55;48.42;50.44;50.44;61.47;65.25;62.21;30.64;35.99;36.08;36.31;27.59;30.65;32.6;32.14;30.68;32.08;27.57;36.77;43.18;33.11;33.11;39.12;38.57;36.81;38.5;33.09;41.2;37.91;36.75;37.9;32.98;38.2;35.68;31.14;29.59;28.49;32.16;49.44;45.49;39.58;39.58;45.84;45.84;42.82;42.82;37.37;34.19;34.19;38.59;38.59;51.54;54.89;48.98;47.51;50.18;44.6;49.95;43.79;41.53;35.02;40.87;41.21;61.85;65.86;60.22;60.22;59.94;52.55;49.83;42.02;49.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;10;7;7;10;10;9;13;12;13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;6;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13 11;4;9;6;6;9;9;8;12;11;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 11;4;9;6;6;9;9;8;12;11;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR8_A:PHE.126-.;6SR8_A:GLY.129-.;6SR8_A:LYS.130-.;6SR8_A:SER.131-.;6SR8_A:SER.132-.;6SR8_A:GLU.133-.;6SR8_A:GLU.134-.;6SR8_A:ASP.135-.;6SR8_A:TYR.182-.;6SR8_A:ARG.189-.;6SR8_B:TYR.8-.;6SR8_B:THR.9-.;6SR8_B:ALA.10-.;6SR8_B:LYS.11-.;6SR8_B:ILE.12-.;6SR8_B:CYS.13-.;6SR8_B:PRO.14-.;6SR8_B:PHE.15-.;6SR8_B:ALA.16-.;6SR8_B:GLN.17-.;6SR8_B:ARG.18-.;6SR8_B:VAL.19-.;6SR8_B:ILE.37-.;6SR8_B:ASP.38-.;6SR8_B:LEU.39-.;6SR8_B:GLN.40-.;6SR8_B:ASN.41-.;6SR8_B:LYS.42-.;6SR8_B:TYR.46-.;6SR8_B:ALA.47-.;6SR8_B:ASN.51-.;6SR8_B:ALA.53-.;6SR8_B:SER.54-.;6SR8_B:LYS.55-.;6SR8_B:VAL.56-.;6SR8_B:PRO.57-.;6SR8_B:ALA.58-.;6SR8_B:ALA.79-.;6SR8_B:GLU.80-.;6SR8_B:SER.81-.;6SR8_B:LEU.82-.;6SR8_B:ILE.83-.;6SR8_B:LEU.84-.;6SR8_B:VAL.85-.;6SR8_B:SER.116-.;6SR8_B:ILE.120-.;6SR8_B:HIS.124-.;6SR8_B:PHE.167-.;6SR8_B:ARG.170-.;6SR8_B:TYR.230-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 34.0 20.0 0.0 False 22.89;30.07;25.13;27.14;28.01;27.73;25.88;31.74;28.01;27.9;30.42;31.09;28.51;26.68;39.29;32.05;29.73;28.44;31.63;34.08;27.47;27.47;36.08;33.28;33.28;31.06;31.06;33.48;36.51;32.01;32.01;38.46;35.67;35.67 22.889999389648438;30.06999969482422;25.130001068115234;27.14000129699707;28.010000228881836;27.73000144958496;25.8799991607666;31.740001678466797;28.010000228881836;27.899999618530273;30.420000076293945;31.09000015258789;28.510000228881836;26.68000030517578;39.290000915527344;32.04999923706055;29.73000144958496;28.440000534057617;31.630001068115234;34.08000183105469;27.469999313354492;27.469999313354492;36.08000183105469;33.28000259399414;33.28000259399414;31.059999465942383;31.059999465942383;33.480003356933594;36.5099983215332;32.0099983215332;32.0099983215332;38.46000289916992;35.66999816894531;35.66999816894531 30.715001106262207;30.71000099182129;30.285000801086426;30.270000457763672;30.510000228881836;30.799999237060547;31.059999465942383;31.059999465942383;31.690000534057617;31.760000228881836;32.16999816894531;32.760000228881836;32.189998626708984;32.869998931884766;32.28499984741211;33.35999870300293;33.89000129699707;34.45000076293945;35.209999084472656;34.20000076293945;31.049999237060547;30.71000099182129;30.71000099182129;30.799999237060547;31.049999237060547;30.94999885559082;30.799999237060547;31.73000144958496;32.16999816894531;33.16999816894531;32.939998626708984;33.35999870300293;34.540000915527344;32.920000076293945 False 34.0 20.0 0.0 0.4035487174987793 0.7876121997833252 1.94 0.25 0.2 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.85 2.37 7693.0 1.0480091586245757 39.05092037314481 35.709999084472656 1.94 1.9 5.28 6SR8 True 0.0499999999999999 False True 6SR8_GSH_D 6sr8 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.94 6sr8__2__1.B__1.D 6sr8 2 artifact 23 13 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.D B 2 6sr8__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 12.2864;98.72324999999998;17.835299999999997 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 23 13 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_15_type:hydrophobic_contacts;1.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.F;2.F B;B 3;3 1.B_81_79;1.B_80_78;1.B_15_13;1.B_82_80;1.B_55_53;1.B_56_54;1.B_42_40;1.B_18_16 1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_39_37;1.B_42_40;1.B_46_44;1.B_51_49;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_57_55;1.B_79_77;1.B_80_78;1.B_81_79;1.B_82_80;1.B_84_82;1.B_167_165;2.B_113_111 14.0 2.17 12.0 1.79 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['22.10', '77.19', '37.19'] ['18.55', '39.50', '14.18'] ['1.19', '5.34', '0.01'] ['4.27', '3.45', '4.02'] ['-45.30', '-159.88', '132.93'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.05', '4.40', '5.38'] ['1.19', '1.43', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2'] ['471', '1899', '3342', '34'] ['115.83', '122.95', '111.16', '111.28'] ['1.73', '1.69', '2.72', '1.43'] ['0.23', '0.15', '0.12', '2.66'] ['2.15', '-2.85', '-3.22', '3.98'] ['119.56', '118.15', '102.40', '116.97'] ['O31'] ['2.49'] ['0.45'] ['6'] Pass GSH -1004154 3 6SR8__D__GSH 0.936 0.135 29.32 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.091;0.132;0.164;0.125;0.114;0.144;0.112;0.117;0.109;0.111;0.096;0.111;0.18;0.16;0.141;0.108;0.1;0.115;0.135;0.16;0.127;0.123;0.12;0.123;0.122;0.156;0.123;0.128;0.09;0.076;0.121;0.113;0.117;0.147;0.118;0.135;0.09;0.156;0.171;0.169;0.174;0.128;0.154;0.139;0.152;0.131;0.141;0.122;0.135;0.114 -0.327;0.534;0.261;0.285;0.088;0.038;-0.414;-0.03;0.14;-0.319;-0.158;0.108;1.589;0.202;0.662;0.394;-0.099;0.23;0.672;0.489;-0.071;0.329;0.183;0.065;0.219;0.427;0.137;-0.263;-0.296;-0.53;0.104;0.224;0.142;0.013;0.218;0.556;-0.244;1.1;0.419;1.073;1.383;0.365;0.935;0.684;0.769;0.434;0.549;0.392;0.053;0.255 0.952;0.949;0.927;0.923;0.963;0.91;0.929;0.891;0.936;0.923;0.935;0.94;0.943;0.908;0.933;0.962;0.964;0.946;0.943;0.898;0.934;0.92;0.962;0.92;0.917;0.931;0.895;0.895;0.957;0.963;0.954;0.952;0.912;0.921;0.93;0.946;0.934;0.964;0.955;0.93;0.931;0.946;0.954;0.94;0.936;0.957;0.875;0.92;0.953;0.931 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.27;33.7;31.93;29.85;29.91;30.15;32.25;28.61;32.17;29.31;33.69;29.13;40.44;35.89;35.89;38.7;34.33;38.61;35.18;40.43;28.58;35.12;32.55;35.77;34.29;42.14;42.14;29.64;32.17;32.36;36.93;35.28;38.92;46.02;57.13;69.96;35.57;38.6;42.33;42.33;46.7;46.7;55.22;55.22;68.56;68.56;83.95;83.95;83.95;29.34;33.7;32.24;36.36;35.98;35.39;35.21;40.43;43.18;43.18;42.47;33.15;39.41;30.86;32.97;38.1;41.68;39.78;47.29;45.71;45.71;50.01;34.14;37.59;33.28;31.05;34.81;36.16;34.55;39.16;36.18;40.96;45.11;41.77;41.77;43.39;43.39;27.13;33.14;32.24;26.95;34.38;36.41;31.84;37.45;38.08;32.56;39.77;41.26;41.26;43.7;43.7;35.72;32.42;31.21;34.99;36.35;41.15;38.81;42.86;42.86;38.9;43.62;43.62;32.39;38.9;38.02;37.66;31.56;32.82;36.19;36.78;36.73;34.2;34.52;32.4;38.87;46.67;37.87;37.87;43.43;44.14;44.07;41.05;38.89;35.11;33.14;38.59;35.79;37.41;36.47;31.2;36.37;34.06;34.0;38.12;42.14;39.77;44.89;44.89;43.76;43.76;37.44;37.44;43.64;40.8;40.8;45.74;45.74;27.64;28.32;28.74;25.03;23.15;28.74;30.52;29.91;28.11;35.83;26.73;27.96;33.17;33.99;27.78;27.78;36.63;35.9;33.73;42.99;33.55;27.35;25.23;31.79;30.72;28.0;28.26;30.84;32.82;30.27;33.61;33.92;37.01;37.01;37.01;33.01;31.85;26.25;33.98;34.54;39.62;38.22;41.45;41.45;41.45;34.58;34.94;34.69;36.07;41.58;45.33;51.52;60.73;56.66;41.49;41.93;49.9;49.9;54.4;54.4;61.83;61.83;72.88;72.88;67.99;67.99;67.99;36.05;32.65;33.7;30.47;30.37;37.38;32.73;41.72;43.26;39.18;36.44;44.86;44.86;39.27;39.27;39.27;50.06;50.06;50.06;35.86;35.4;30.26;26.25;28.96;31.45;43.03;42.48;34.75;34.75;29.59;28.89;28.94;28.44;28.55;35.36;28.25;34.67;34.26;34.26;42.43;42.43;33.9;33.9;26.7;28.85;30.28;24.35;25.6;32.19;30.11;28.41;31.25;27.64;31.97;32.03;34.62;30.72;30.72;36.13;34.1;37.5;33.17;38.37;30.21;30.32;29.61;32.96;27.59;36.25;36.39;33.11;33.11;33.11;31.16;37.23;31.47;35.67;31.73;36.04;35.84;39.01;37.81;37.39;44.68;38.08;38.08;43.24;43.24;45.38;45.38;27.21;28.86;31.28;26.86;28.2;25.58;26.87;27.01;28.26;25.87;28.27;32.65;34.63;33.85;33.85;30.69;30.69;32.24;32.24;32.41;31.05;31.05;33.92;33.92;25.76;25.08;33.1;27.63;30.99;31.55;25.93;30.91;30.1;37.19;37.86;37.86;37.86;31.11;31.11;31.11;36.97;34.92;30.91;30.87;30.99;31.71;31.66;32.48;44.37;41.91;37.19;38.06;38.06;37.99;37.99;37.99;38.97;38.97;38.97;31.17;38.69;34.22;31.94;38.85;37.88;36.42;36.65;37.41;46.43;46.62;46.62;35.39;36.04;34.13;30.93;33.14;29.09;26.64;26.98;42.47;43.24;39.76;39.76;34.9;31.97;31.97;31.97;32.38;32.38;32.38;36.17;36.96;35.5;31.19;40.36;48.02;55.14;56.63;57.29;43.41;44.35;48.44;48.44;57.63;57.63;68.75;68.75;35.43;39.63;40.29;37.16;45.35;41.79;50.39;49.61;42.52;47.55;54.42;54.42;59.53;59.53;34.8;34.64;38.05;33.8;35.29;31.59;37.42;35.84;27.39;41.77;41.56;42.35;42.35;37.91;37.91;44.9;44.9;43.01;43.01;32.87;32.87;32.87;31.76;31.53;28.37;26.84;31.27;30.58;27.17;25.5;30.29;23.14;28.39;27.33;38.11;37.84;37.52;37.52;32.6;30.6;36.35;27.76;32.79;23.4;28.51;26.28;32.36;33.56;28.08;34.22;40.27;40.27;40.27;26.5;29.38;29.65;26.76;26.57;25.5;29.66;27.8;31.8;35.25;31.89;31.89;33.36;33.36;29.82;31.12;26.39;27.41;30.93;35.79;37.34;37.12;37.12;37.12;22.33;27.63;30.04;30.65;26.22;30.89;26.79;33.15;31.46;31.46;37.07;27.83;23.22;26.31;25.85;31.73;26.47;35.99;35.82;42.14;33.39;27.86;38.07;38.07;31.76;31.76;43.19;43.19;42.98;42.98;50.57;50.57;50.57;27.77;25.67;23.96;26.82;26.8;30.95;25.99;33.33;30.8;32.15;37.14;37.14;37.14;31.18;31.18;31.18;21.4;21.19;22.65;22.01;30.18;25.6;25.28;25.42;36.22;36.22;30.71;30.71;30.34;30.34;19.34;24.19;28.52;28.95;27.28;23.21;29.03;32.74;32.74;32.74;24.22;25.11;24.16;24.39;24.14;29.07;30.13;28.97;28.97;28.97;22.47;26.38;25.72;23.63;27.29;26.35;29.51;26.05;27.55;26.97;31.65;32.74;32.74;31.62;31.62;26.03;27.15;24.63;25.87;24.96;24.49;31.24;32.58;29.95;29.95;29.38;24.19;23.66;26.99;22.71;26.51;30.29;25.42;26.82;29.03;28.4;31.81;31.81;36.35;30.51;30.51;30.51;32.19;32.19;32.19;26.93;28.25;25.9;24.06;28.7;26.32;32.55;31.78;32.32;33.9;34.45;31.59;31.59;39.06;39.06;39.06;38.14;38.14;38.14;24.37;26.63;26.97;23.98;28.61;25.23;25.85;24.89;29.25;31.96;34.33;34.33;30.27;31.02;31.02;31.02;29.87;29.87;29.87;24.06;21.8;23.84;25.78;24.29;23.14;29.3;28.87;26.16;29.15;27.76;27.76;27.76;35.17;35.17;35.17;30.62;32.63;32.82;27.34;31.39;30.8;36.75;39.15;37.66;37.66;36.97;33.35;30.65;34.44;31.92;35.33;39.04;40.29;32.27;40.01;36.78;42.4;46.85;46.85;48.34;48.34;48.34;38.73;38.73;38.73;38.79;40.35;42.85;46.58;42.03;50.89;57.9;51.22;54.37;51.84;46.55;48.42;50.44;50.44;61.47;65.25;62.21;30.64;35.99;36.08;36.31;27.59;30.65;32.6;32.14;30.68;32.08;27.57;36.77;43.18;33.11;33.11;39.12;38.57;36.81;38.5;33.09;41.2;37.91;36.75;37.9;32.98;38.2;35.68;31.14;29.59;28.49;32.16;49.44;45.49;39.58;39.58;45.84;45.84;42.82;42.82;37.37;34.19;34.19;38.59;38.59;51.54;54.89;48.98;47.51;50.18;44.6;49.95;43.79;41.53;35.02;40.87;41.21;61.85;65.86;60.22;60.22;59.94;52.55;49.83;42.02;49.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;10;7;7;10;10;9;13;12;13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;6;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13 11;4;9;6;6;9;9;8;12;11;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 11;4;9;6;6;9;9;8;12;11;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR8_A:PHE.126-.;6SR8_A:GLY.129-.;6SR8_A:LYS.130-.;6SR8_A:SER.131-.;6SR8_A:SER.132-.;6SR8_A:GLU.133-.;6SR8_A:GLU.134-.;6SR8_A:ASP.135-.;6SR8_A:TYR.182-.;6SR8_A:ARG.189-.;6SR8_B:TYR.8-.;6SR8_B:THR.9-.;6SR8_B:ALA.10-.;6SR8_B:LYS.11-.;6SR8_B:ILE.12-.;6SR8_B:CYS.13-.;6SR8_B:PRO.14-.;6SR8_B:PHE.15-.;6SR8_B:ALA.16-.;6SR8_B:GLN.17-.;6SR8_B:ARG.18-.;6SR8_B:VAL.19-.;6SR8_B:ILE.37-.;6SR8_B:ASP.38-.;6SR8_B:LEU.39-.;6SR8_B:GLN.40-.;6SR8_B:ASN.41-.;6SR8_B:LYS.42-.;6SR8_B:TYR.46-.;6SR8_B:ALA.47-.;6SR8_B:ASN.51-.;6SR8_B:ALA.53-.;6SR8_B:SER.54-.;6SR8_B:LYS.55-.;6SR8_B:VAL.56-.;6SR8_B:PRO.57-.;6SR8_B:ALA.58-.;6SR8_B:ALA.79-.;6SR8_B:GLU.80-.;6SR8_B:SER.81-.;6SR8_B:LEU.82-.;6SR8_B:ILE.83-.;6SR8_B:LEU.84-.;6SR8_B:VAL.85-.;6SR8_B:SER.116-.;6SR8_B:ILE.120-.;6SR8_B:HIS.124-.;6SR8_B:PHE.167-.;6SR8_B:ARG.170-.;6SR8_B:TYR.230-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 34.0 20.0 0.0 False 22.89;30.07;25.13;27.14;28.01;27.73;25.88;31.74;28.01;27.9;30.42;31.09;28.51;26.68;39.29;32.05;29.73;28.44;31.63;34.08;27.47;27.47;36.08;33.28;33.28;31.06;31.06;33.48;36.51;32.01;32.01;38.46;35.67;35.67 22.889999389648438;30.06999969482422;25.130001068115234;27.14000129699707;28.010000228881836;27.73000144958496;25.8799991607666;31.740001678466797;28.010000228881836;27.899999618530273;30.420000076293945;31.09000015258789;28.510000228881836;26.68000030517578;39.290000915527344;32.04999923706055;29.73000144958496;28.440000534057617;31.630001068115234;34.08000183105469;27.469999313354492;27.469999313354492;36.08000183105469;33.28000259399414;33.28000259399414;31.059999465942383;31.059999465942383;33.480003356933594;36.5099983215332;32.0099983215332;32.0099983215332;38.46000289916992;35.66999816894531;35.66999816894531 30.715001106262207;30.71000099182129;30.285000801086426;30.270000457763672;30.510000228881836;30.799999237060547;31.059999465942383;31.059999465942383;31.690000534057617;31.760000228881836;32.16999816894531;32.760000228881836;32.189998626708984;32.869998931884766;32.28499984741211;33.35999870300293;33.89000129699707;34.45000076293945;35.209999084472656;34.20000076293945;31.049999237060547;30.71000099182129;30.71000099182129;30.799999237060547;31.049999237060547;30.94999885559082;30.799999237060547;31.73000144958496;32.16999816894531;33.16999816894531;32.939998626708984;33.35999870300293;34.540000915527344;32.920000076293945 False 34.0 20.0 0.0 0.4035487174987793 0.7876121997833252 1.94 0.25 0.2 2.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.85 2.37 7693.0 1.0480091586245757 39.05092037314481 35.709999084472656 1.94 1.9 5.28 6SR8 True 0.0499999999999999 False True 6SR8_GSH_D 6sr8 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.94 6sr8__2__2.B__2.D 6sr8 2 artifact 23 13 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.D B 2 6sr8__2__2.D 2 D GSH SMALLMOLECULE cofactor 11 27.332599999999996;98.72324999999998;40.8137 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 23 13 2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_15_type:hydrophobic_contacts;2.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.F;2.F B;B 3;3 2.B_18_16;2.B_82_80;2.B_15_13;2.B_80_78;2.B_81_79;2.B_55_53;2.B_42_40;2.B_56_54 1.B_113_111;2.B_10_8;2.B_12_10;2.B_13_11;2.B_14_12;2.B_15_13;2.B_16_14;2.B_18_16;2.B_39_37;2.B_42_40;2.B_46_44;2.B_51_49;2.B_53_51;2.B_54_52;2.B_55_53;2.B_56_54;2.B_57_55;2.B_79_77;2.B_80_78;2.B_81_79;2.B_82_80;2.B_84_82;2.B_167_165 14.0 2.17 12.0 1.79 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['22.10', '77.19', '37.19'] ['18.55', '39.50', '14.18'] ['1.19', '5.34', '0.01'] ['4.27', '3.45', '4.02'] ['-45.30', '-159.88', '132.93'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.05', '4.40', '5.38'] ['1.19', '1.43', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2'] ['471', '1899', '3342', '34'] ['115.83', '122.95', '111.16', '111.28'] ['1.73', '1.69', '2.72', '1.43'] ['0.23', '0.15', '0.12', '2.66'] ['2.15', '-2.85', '-3.22', '3.98'] ['119.56', '118.15', '102.40', '116.97'] ['O31'] ['2.49'] ['0.45'] ['6'] Pass GSH -1004155 4 6SRA__C__GSH 0.938 0.154 31.86 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.13;0.171;0.14;0.175;0.14;0.169;0.176;0.172;0.192;0.179;0.159;0.174;0.135;0.129;0.234;0.205;0.232;0.198;0.125;0.142;0.143;0.12;0.14;0.166;0.164;0.202;0.14;0.164;0.198;0.15;0.216;0.155;0.182;0.213;0.17;0.164;0.157;0.145;0.19;0.257;0.225 -0.059;0.65;0.169;-0.027;-0.099;1.074;0.773;0.674;1.094;0.315;-0.052;0.643;-0.192;-0.251;1.622;0.691;1.378;0.28;-0.156;-0.011;0.222;-0.245;-0.494;0.492;0.569;1.272;0.169;-0.081;1.045;0.076;1.319;0.168;0.793;1.293;0.461;0.438;0.391;-0.253;1.113;1.356;nan 0.951;0.947;0.958;0.902;0.937;0.959;0.959;0.958;0.945;0.974;0.926;0.935;0.96;0.889;0.957;0.88;0.909;0.939;0.959;0.94;0.968;0.908;0.967;0.931;0.953;0.972;0.963;0.959;0.963;0.974;0.949;0.951;0.969;0.958;0.956;0.876;0.924;0.934;0.872;0.646;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.27;24.07;34.65;26.59;30.32;32.8;31.01;20.43;29.55;21.47;32.88;31.34;35.13;28.88;36.39;36.39;37.21;24.52;35.46;25.77;37.6;31.99;34.31;32.75;32.81;28.87;23.62;32.22;38.39;41.17;34.64;28.34;38.66;38.66;38.66;32.65;32.93;29.68;37.16;24.3;39.19;39.51;29.16;29.16;29.16;36.47;45.22;37.66;41.4;46.19;41.37;41.75;55.85;44.75;43.76;54.27;55.43;55.43;49.64;49.64;50.09;50.09;67.02;67.02;53.7;53.7;53.7;33.29;41.37;37.87;24.7;36.6;39.36;37.45;39.55;39.95;49.65;43.92;47.23;47.23;44.94;44.94;44.94;47.47;47.47;47.47;35.34;26.46;37.06;29.2;25.37;27.19;42.41;31.75;30.45;30.45;36.14;33.97;31.4;27.67;30.77;27.13;28.24;40.76;36.93;36.93;32.56;32.56;33.89;33.89;27.13;27.49;29.72;19.73;30.17;30.67;34.13;30.99;32.44;25.78;33.8;32.55;32.99;36.2;36.2;40.96;37.19;38.92;30.94;40.56;31.02;29.21;29.05;28.36;27.4;37.23;35.05;32.89;32.89;32.89;22.19;26.59;35.65;36.88;36.0;42.69;28.0;32.36;33.93;26.63;31.91;43.2;43.2;51.22;51.22;40.72;40.72;26.42;31.04;29.05;22.36;24.63;30.34;31.92;24.05;31.81;25.33;22.2;31.71;37.24;29.55;29.55;36.4;36.4;38.3;38.3;28.86;30.4;30.4;26.64;26.64;26.19;25.22;27.03;30.41;27.71;31.21;28.83;31.43;30.26;33.25;37.45;37.45;37.45;34.6;34.6;34.6;33.09;35.33;34.48;26.66;35.06;29.53;36.66;35.04;39.71;42.39;42.07;35.44;35.44;43.99;43.99;43.99;42.05;42.05;42.05;41.59;32.34;35.49;34.56;48.15;51.68;49.55;63.03;49.91;38.81;57.79;57.79;48.12;43.41;45.67;38.38;43.19;39.76;39.22;44.88;57.75;52.09;51.83;51.83;47.72;47.06;47.06;47.06;53.86;53.86;53.86;46.75;55.41;55.95;53.21;57.65;68.5;70.86;75.16;60.36;56.1;66.49;69.18;69.18;82.2;82.2;72.43;72.43;51.26;56.01;44.19;43.22;63.85;73.57;77.17;71.95;61.51;67.21;76.62;76.62;86.34;86.34;43.93;39.9;44.17;42.0;36.98;43.73;40.44;29.3;34.18;52.71;47.88;44.38;44.38;52.47;52.47;48.52;48.52;35.16;35.16;41.01;41.01;41.01;24.94;31.63;28.55;25.9;33.63;41.06;31.12;29.97;32.8;30.1;30.79;31.11;29.93;37.96;40.36;40.36;37.34;35.96;39.36;36.12;37.33;33.29;23.21;27.81;17.97;24.04;25.23;28.13;22.03;39.95;27.85;28.85;28.85;26.43;26.43;28.91;23.26;26.99;23.93;26.49;34.69;27.92;31.79;31.79;31.79;22.47;29.32;27.53;27.03;26.32;29.17;26.96;35.19;31.59;31.59;35.0;37.51;24.17;23.55;26.77;25.36;31.67;33.16;28.84;56.02;45.01;29.0;30.43;30.43;38.01;38.01;39.79;39.79;34.61;34.61;67.22;67.22;67.22;27.42;28.8;29.35;27.13;20.76;27.92;25.0;32.91;34.56;24.91;33.5;33.5;33.5;30.0;30.0;30.0;27.73;26.68;22.93;30.13;25.66;18.07;27.83;32.02;30.79;30.79;21.69;21.69;33.4;33.4;30.05;17.27;25.92;33.02;24.36;36.06;20.73;29.23;29.23;29.23;18.16;23.3;18.32;22.29;16.7;21.8;27.96;20.03;20.03;20.03;24.01;21.07;20.17;21.02;16.93;18.07;28.18;29.19;21.93;28.81;25.28;20.32;20.32;21.69;21.69;24.94;20.05;28.51;21.22;20.92;26.76;29.93;24.05;25.1;25.1;32.11;29.22;26.04;23.82;18.32;26.18;28.93;23.78;25.77;35.06;31.25;31.42;31.42;34.72;28.53;28.53;28.53;30.92;30.92;30.92;21.42;31.47;28.01;31.31;33.85;35.23;30.88;33.33;25.7;37.76;40.62;42.27;42.27;37.06;37.06;37.06;40.0;40.0;40.0;30.17;19.17;30.64;28.23;27.85;19.92;23.88;29.33;36.2;23.0;33.42;33.42;23.9;28.65;28.65;28.65;35.2;35.2;35.2;26.62;22.95;21.03;25.71;22.36;19.97;23.41;31.95;27.54;26.83;23.97;23.97;23.97;28.09;28.09;28.09;29.81;27.61;32.91;23.83;32.82;32.46;35.77;33.13;39.39;39.39;38.95;27.67;22.96;30.77;25.9;24.87;31.0;31.25;26.76;33.21;27.55;29.84;37.2;37.2;37.5;37.5;37.5;32.11;32.11;32.11;37.04;36.3;44.0;36.98;37.85;49.45;61.6;54.43;54.93;54.4;44.45;43.56;45.42;45.42;65.32;65.91;65.28;33.88;29.51;30.17;28.35;28.74;31.05;30.69;34.69;32.63;27.74;23.16;40.66;35.41;34.48;34.48;36.82;41.62;39.16;33.28;27.79;37.52;31.93;42.81;41.08;35.14;36.31;33.14;39.49;41.71;35.57;36.24;45.03;38.32;42.17;42.17;43.58;43.58;39.77;39.77;47.39;42.68;42.68;43.49;43.49;50.8;53.76;60.1;52.4;51.96;47.85;46.63;49.97;49.23;54.88;54.1;45.36;60.96;64.52;62.35;62.35;55.96;59.97;59.08;65.86;54.43;54.3;56.98;62.34;60.23;57.8;55.02;66.8;78.43;72.19;51.17;52.44;65.16;68.38;69.36;69.36;66.02;66.02;80.16;80.16;94.12;61.4;61.4;62.92;62.92;30.32;32.86;38.27;40.49;41.89;35.52;25.19;31.7;31.59;41.58;30.96;37.06;26.93;36.02;41.28;30.24;33.66;43.41;30.15;35.81;36.39;45.92;38.04;38.04;37.91;32.32;43.22;36.29;40.4;52.09;36.18;42.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12;20 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;20 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRA_A:TYR.8-.;6SRA_A:THR.9-.;6SRA_A:ALA.10-.;6SRA_A:LYS.11-.;6SRA_A:ILE.12-.;6SRA_A:CYS.13-.;6SRA_A:PRO.14-.;6SRA_A:PHE.15-.;6SRA_A:ALA.16-.;6SRA_A:GLN.17-.;6SRA_A:ARG.18-.;6SRA_A:VAL.19-.;6SRA_A:ILE.37-.;6SRA_A:ASP.38-.;6SRA_A:LEU.39-.;6SRA_A:GLN.40-.;6SRA_A:ASN.41-.;6SRA_A:LYS.42-.;6SRA_A:TYR.46-.;6SRA_A:ASN.51-.;6SRA_A:ALA.53-.;6SRA_A:SER.54-.;6SRA_A:LYS.55-.;6SRA_A:VAL.56-.;6SRA_A:PRO.57-.;6SRA_A:ALA.58-.;6SRA_A:ALA.79-.;6SRA_A:GLU.80-.;6SRA_A:SER.81-.;6SRA_A:LEU.82-.;6SRA_A:ILE.83-.;6SRA_A:LEU.84-.;6SRA_A:VAL.85-.;6SRA_A:SER.116-.;6SRA_A:ILE.120-.;6SRA_A:HIS.124-.;6SRA_A:PHE.167-.;6SRA_A:ARG.170-.;6SRA_A:TYR.230-.;6SRA_A:ARG.233-.;6SRA_D:CWE..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 25.72;29.12;31.45;22.17;25.69;30.74;28.28;35.2;39.34;24.89;26.37;29.75;22.05;26.39;33.62;29.07;39.09;43.72;46.82;47.64;30.86;30.86;34.94;36.89;36.89;33.93;33.93;29.87;31.64;31.67;31.67;34.88;46.91;46.91 25.720001220703125;29.1200008392334;31.44999885559082;22.170000076293945;25.690000534057617;30.740001678466797;28.280000686645508;35.20000076293945;39.34000015258789;24.889999389648438;26.369998931884766;29.75;22.049999237060547;26.389999389648438;33.619998931884766;29.06999969482422;39.09000015258789;43.720001220703125;46.81999969482422;47.63999938964844;30.85999870300293;30.85999870300293;34.94000244140625;36.88999938964844;36.88999938964844;33.93000030517578;33.93000030517578;29.869998931884766;31.64000129699707;31.670000076293945;31.670000076293945;34.880001068115234;46.90999984741211;46.90999984741211 29.549999237060547;29.06999969482422;28.894999504089355;29.1200008392334;29.720001220703125;29.869998931884766;30.28499984741211;30.70500087738037;31.234999656677246;31.670000076293945;32.88999938964844;33.28000068664551;32.89999961853027;33.290000915527344;33.28000259399414;33.93000030517578;34.94000244140625;36.88999938964844;39.790000915527344;38.0099983215332;30.28499984741211;29.93000030517578;29.06999969482422;30.14000129699707;30.170000076293945;29.96500015258789;30.399999618530273;31.44999885559082;32.88999938964844;32.90999984741211;33.90999984741211;33.84499931335449;34.94000053405762;34.3700008392334 False 34.0 20.0 0.0 0.322589635848999 1.2004854679107666 2.21 0.28 0.22 3.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.33 2.56 7502.0 1.2488951116321785 45.15998805373295 42.709999084472656 2.206 2.206 ? 6SRA True 0.06 False False 6SRA_GSH_C 6sra 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 2.206 6sra__1__1.A__1.C 6sra 1 artifact 26 12 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.C A 2 6sra__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.645850000000001;-10.22515;-8.71245 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 26 12 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.A_15_type:hydrophobic_contacts;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.G;1.G A;A 4;4 1.A_81_79;1.A_80_78;1.A_15_13;1.A_82_80;1.A_55_53;1.A_56_54;1.A_42_40;1.A_18_16 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_37_35;1.A_39_37;1.A_40_38;1.A_42_40;1.A_46_44;1.A_51_49;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_79_77;1.A_80_78;1.A_81_79;1.A_82_80;1.A_84_82;1.A_167_165;2.A_113_111;2.A_117_115 14.0 2.19 12.0 1.07 15.0 ['N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['42', '367', '348'] ['68.85', '63.16', '41.59'] ['32.36', '32.34', '17.59'] ['3.12', '1.48', '1.02'] ['2.38', '1.36', '4.02'] ['-155.07', '151.20', '-142.35'] ['OE1,CD1', 'CD1,N2', 'CA2,N2', 'CB2,CA2', 'O2,C2', 'C2,N3', 'CB2,SG2', 'CA3,N3'] ['10000', '1901', '6970', '34', '10000', '1637', '136', '4520'] ['1.23', '1.34', '1.45', '1.53', '1.23', '1.33', '1.81', '1.46'] ['0.02', '0.02', '0.02', '0.01', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01', '0.00', '0.00', '0.02', '0.00'] ['-2.18', '-2.54', '-2.14', '-3.42', '-2.24', '-2.05', '-2.61', '-2.47'] ['1.18', '1.28', '1.41', '1.49', '1.18', '1.29', '1.76', '1.41'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['1.51'] ['-2.20'] ['106.19'] ['HA31'] ['2.03'] ['0.40'] ['22'] Fail GSH -1004157 6 6SRA__C__GSH 0.938 0.154 31.86 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.13;0.171;0.14;0.175;0.14;0.169;0.176;0.172;0.192;0.179;0.159;0.174;0.135;0.129;0.234;0.205;0.232;0.198;0.125;0.142;0.143;0.12;0.14;0.166;0.164;0.202;0.14;0.164;0.198;0.15;0.216;0.155;0.182;0.213;0.17;0.164;0.157;0.145;0.19;0.257;0.225 -0.059;0.65;0.169;-0.027;-0.099;1.074;0.773;0.674;1.094;0.315;-0.052;0.643;-0.192;-0.251;1.622;0.691;1.378;0.28;-0.156;-0.011;0.222;-0.245;-0.494;0.492;0.569;1.272;0.169;-0.081;1.045;0.076;1.319;0.168;0.793;1.293;0.461;0.438;0.391;-0.253;1.113;1.356;nan 0.951;0.947;0.958;0.902;0.937;0.959;0.959;0.958;0.945;0.974;0.926;0.935;0.96;0.889;0.957;0.88;0.909;0.939;0.959;0.94;0.968;0.908;0.967;0.931;0.953;0.972;0.963;0.959;0.963;0.974;0.949;0.951;0.969;0.958;0.956;0.876;0.924;0.934;0.872;0.646;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.27;24.07;34.65;26.59;30.32;32.8;31.01;20.43;29.55;21.47;32.88;31.34;35.13;28.88;36.39;36.39;37.21;24.52;35.46;25.77;37.6;31.99;34.31;32.75;32.81;28.87;23.62;32.22;38.39;41.17;34.64;28.34;38.66;38.66;38.66;32.65;32.93;29.68;37.16;24.3;39.19;39.51;29.16;29.16;29.16;36.47;45.22;37.66;41.4;46.19;41.37;41.75;55.85;44.75;43.76;54.27;55.43;55.43;49.64;49.64;50.09;50.09;67.02;67.02;53.7;53.7;53.7;33.29;41.37;37.87;24.7;36.6;39.36;37.45;39.55;39.95;49.65;43.92;47.23;47.23;44.94;44.94;44.94;47.47;47.47;47.47;35.34;26.46;37.06;29.2;25.37;27.19;42.41;31.75;30.45;30.45;36.14;33.97;31.4;27.67;30.77;27.13;28.24;40.76;36.93;36.93;32.56;32.56;33.89;33.89;27.13;27.49;29.72;19.73;30.17;30.67;34.13;30.99;32.44;25.78;33.8;32.55;32.99;36.2;36.2;40.96;37.19;38.92;30.94;40.56;31.02;29.21;29.05;28.36;27.4;37.23;35.05;32.89;32.89;32.89;22.19;26.59;35.65;36.88;36.0;42.69;28.0;32.36;33.93;26.63;31.91;43.2;43.2;51.22;51.22;40.72;40.72;26.42;31.04;29.05;22.36;24.63;30.34;31.92;24.05;31.81;25.33;22.2;31.71;37.24;29.55;29.55;36.4;36.4;38.3;38.3;28.86;30.4;30.4;26.64;26.64;26.19;25.22;27.03;30.41;27.71;31.21;28.83;31.43;30.26;33.25;37.45;37.45;37.45;34.6;34.6;34.6;33.09;35.33;34.48;26.66;35.06;29.53;36.66;35.04;39.71;42.39;42.07;35.44;35.44;43.99;43.99;43.99;42.05;42.05;42.05;41.59;32.34;35.49;34.56;48.15;51.68;49.55;63.03;49.91;38.81;57.79;57.79;48.12;43.41;45.67;38.38;43.19;39.76;39.22;44.88;57.75;52.09;51.83;51.83;47.72;47.06;47.06;47.06;53.86;53.86;53.86;46.75;55.41;55.95;53.21;57.65;68.5;70.86;75.16;60.36;56.1;66.49;69.18;69.18;82.2;82.2;72.43;72.43;51.26;56.01;44.19;43.22;63.85;73.57;77.17;71.95;61.51;67.21;76.62;76.62;86.34;86.34;43.93;39.9;44.17;42.0;36.98;43.73;40.44;29.3;34.18;52.71;47.88;44.38;44.38;52.47;52.47;48.52;48.52;35.16;35.16;41.01;41.01;41.01;24.94;31.63;28.55;25.9;33.63;41.06;31.12;29.97;32.8;30.1;30.79;31.11;29.93;37.96;40.36;40.36;37.34;35.96;39.36;36.12;37.33;33.29;23.21;27.81;17.97;24.04;25.23;28.13;22.03;39.95;27.85;28.85;28.85;26.43;26.43;28.91;23.26;26.99;23.93;26.49;34.69;27.92;31.79;31.79;31.79;22.47;29.32;27.53;27.03;26.32;29.17;26.96;35.19;31.59;31.59;35.0;37.51;24.17;23.55;26.77;25.36;31.67;33.16;28.84;56.02;45.01;29.0;30.43;30.43;38.01;38.01;39.79;39.79;34.61;34.61;67.22;67.22;67.22;27.42;28.8;29.35;27.13;20.76;27.92;25.0;32.91;34.56;24.91;33.5;33.5;33.5;30.0;30.0;30.0;27.73;26.68;22.93;30.13;25.66;18.07;27.83;32.02;30.79;30.79;21.69;21.69;33.4;33.4;30.05;17.27;25.92;33.02;24.36;36.06;20.73;29.23;29.23;29.23;18.16;23.3;18.32;22.29;16.7;21.8;27.96;20.03;20.03;20.03;24.01;21.07;20.17;21.02;16.93;18.07;28.18;29.19;21.93;28.81;25.28;20.32;20.32;21.69;21.69;24.94;20.05;28.51;21.22;20.92;26.76;29.93;24.05;25.1;25.1;32.11;29.22;26.04;23.82;18.32;26.18;28.93;23.78;25.77;35.06;31.25;31.42;31.42;34.72;28.53;28.53;28.53;30.92;30.92;30.92;21.42;31.47;28.01;31.31;33.85;35.23;30.88;33.33;25.7;37.76;40.62;42.27;42.27;37.06;37.06;37.06;40.0;40.0;40.0;30.17;19.17;30.64;28.23;27.85;19.92;23.88;29.33;36.2;23.0;33.42;33.42;23.9;28.65;28.65;28.65;35.2;35.2;35.2;26.62;22.95;21.03;25.71;22.36;19.97;23.41;31.95;27.54;26.83;23.97;23.97;23.97;28.09;28.09;28.09;29.81;27.61;32.91;23.83;32.82;32.46;35.77;33.13;39.39;39.39;38.95;27.67;22.96;30.77;25.9;24.87;31.0;31.25;26.76;33.21;27.55;29.84;37.2;37.2;37.5;37.5;37.5;32.11;32.11;32.11;37.04;36.3;44.0;36.98;37.85;49.45;61.6;54.43;54.93;54.4;44.45;43.56;45.42;45.42;65.32;65.91;65.28;33.88;29.51;30.17;28.35;28.74;31.05;30.69;34.69;32.63;27.74;23.16;40.66;35.41;34.48;34.48;36.82;41.62;39.16;33.28;27.79;37.52;31.93;42.81;41.08;35.14;36.31;33.14;39.49;41.71;35.57;36.24;45.03;38.32;42.17;42.17;43.58;43.58;39.77;39.77;47.39;42.68;42.68;43.49;43.49;50.8;53.76;60.1;52.4;51.96;47.85;46.63;49.97;49.23;54.88;54.1;45.36;60.96;64.52;62.35;62.35;55.96;59.97;59.08;65.86;54.43;54.3;56.98;62.34;60.23;57.8;55.02;66.8;78.43;72.19;51.17;52.44;65.16;68.38;69.36;69.36;66.02;66.02;80.16;80.16;94.12;61.4;61.4;62.92;62.92;30.32;32.86;38.27;40.49;41.89;35.52;25.19;31.7;31.59;41.58;30.96;37.06;26.93;36.02;41.28;30.24;33.66;43.41;30.15;35.81;36.39;45.92;38.04;38.04;37.91;32.32;43.22;36.29;40.4;52.09;36.18;42.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12;20 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;20 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRA_A:TYR.8-.;6SRA_A:THR.9-.;6SRA_A:ALA.10-.;6SRA_A:LYS.11-.;6SRA_A:ILE.12-.;6SRA_A:CYS.13-.;6SRA_A:PRO.14-.;6SRA_A:PHE.15-.;6SRA_A:ALA.16-.;6SRA_A:GLN.17-.;6SRA_A:ARG.18-.;6SRA_A:VAL.19-.;6SRA_A:ILE.37-.;6SRA_A:ASP.38-.;6SRA_A:LEU.39-.;6SRA_A:GLN.40-.;6SRA_A:ASN.41-.;6SRA_A:LYS.42-.;6SRA_A:TYR.46-.;6SRA_A:ASN.51-.;6SRA_A:ALA.53-.;6SRA_A:SER.54-.;6SRA_A:LYS.55-.;6SRA_A:VAL.56-.;6SRA_A:PRO.57-.;6SRA_A:ALA.58-.;6SRA_A:ALA.79-.;6SRA_A:GLU.80-.;6SRA_A:SER.81-.;6SRA_A:LEU.82-.;6SRA_A:ILE.83-.;6SRA_A:LEU.84-.;6SRA_A:VAL.85-.;6SRA_A:SER.116-.;6SRA_A:ILE.120-.;6SRA_A:HIS.124-.;6SRA_A:PHE.167-.;6SRA_A:ARG.170-.;6SRA_A:TYR.230-.;6SRA_A:ARG.233-.;6SRA_D:CWE..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 25.72;29.12;31.45;22.17;25.69;30.74;28.28;35.2;39.34;24.89;26.37;29.75;22.05;26.39;33.62;29.07;39.09;43.72;46.82;47.64;30.86;30.86;34.94;36.89;36.89;33.93;33.93;29.87;31.64;31.67;31.67;34.88;46.91;46.91 25.720001220703125;29.1200008392334;31.44999885559082;22.170000076293945;25.690000534057617;30.740001678466797;28.280000686645508;35.20000076293945;39.34000015258789;24.889999389648438;26.369998931884766;29.75;22.049999237060547;26.389999389648438;33.619998931884766;29.06999969482422;39.09000015258789;43.720001220703125;46.81999969482422;47.63999938964844;30.85999870300293;30.85999870300293;34.94000244140625;36.88999938964844;36.88999938964844;33.93000030517578;33.93000030517578;29.869998931884766;31.64000129699707;31.670000076293945;31.670000076293945;34.880001068115234;46.90999984741211;46.90999984741211 29.549999237060547;29.06999969482422;28.894999504089355;29.1200008392334;29.720001220703125;29.869998931884766;30.28499984741211;30.70500087738037;31.234999656677246;31.670000076293945;32.88999938964844;33.28000068664551;32.89999961853027;33.290000915527344;33.28000259399414;33.93000030517578;34.94000244140625;36.88999938964844;39.790000915527344;38.0099983215332;30.28499984741211;29.93000030517578;29.06999969482422;30.14000129699707;30.170000076293945;29.96500015258789;30.399999618530273;31.44999885559082;32.88999938964844;32.90999984741211;33.90999984741211;33.84499931335449;34.94000053405762;34.3700008392334 False 34.0 20.0 0.0 0.322589635848999 1.2004854679107666 2.21 0.28 0.22 3.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.33 2.56 7502.0 1.2488951116321785 45.15998805373295 42.709999084472656 2.206 2.206 ? 6SRA True 0.06 False False 6SRA_GSH_C 6sra 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 2.206 6sra__1__2.A__2.C 6sra 1 artifact 26 12 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.C A 2 6sra__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -10.645850000000001;-10.22515;8.71245 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 26 12 2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.A_15_type:hydrophobic_contacts;2.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.G;1.G A;A 4;4 2.A_15_13;2.A_18_16;2.A_56_54;2.A_81_79;2.A_55_53;2.A_80_78;2.A_42_40;2.A_82_80 1.A_113_111;1.A_117_115;2.A_10_8;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_16_14;2.A_18_16;2.A_37_35;2.A_39_37;2.A_40_38;2.A_42_40;2.A_46_44;2.A_51_49;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_57_55;2.A_79_77;2.A_80_78;2.A_81_79;2.A_82_80;2.A_84_82;2.A_167_165 14.0 2.19 12.0 1.07 15.0 ['N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['42', '367', '348'] ['68.85', '63.16', '41.59'] ['32.36', '32.34', '17.59'] ['3.12', '1.48', '1.02'] ['2.38', '1.36', '4.02'] ['-155.07', '151.20', '-142.35'] ['OE1,CD1', 'CD1,N2', 'CA2,N2', 'CB2,CA2', 'O2,C2', 'C2,N3', 'CB2,SG2', 'CA3,N3'] ['10000', '1901', '6970', '34', '10000', '1637', '136', '4520'] ['1.23', '1.34', '1.45', '1.53', '1.23', '1.33', '1.81', '1.46'] ['0.02', '0.02', '0.02', '0.01', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01', '0.00', '0.00', '0.02', '0.00'] ['-2.18', '-2.54', '-2.14', '-3.42', '-2.24', '-2.05', '-2.61', '-2.47'] ['1.18', '1.28', '1.41', '1.49', '1.18', '1.29', '1.76', '1.41'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['1.51'] ['-2.20'] ['106.19'] ['HA31'] ['2.03'] ['0.40'] ['22'] Fail GSH -1004159 8 6SRA__E__GSH 0.926 0.155 31.43 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.171;0.15;0.152;0.092;0.099;0.127;0.102;0.098;0.233;0.134;0.138;0.152;0.19;0.197;0.135;0.178;0.191;0.169;0.159;0.192;0.159;0.193;0.1;0.117;0.232;0.136;0.131;0.131;0.178;0.158;0.153;0.132;0.125;0.149;0.159;0.116;0.146;0.256;0.217;0.247;0.239;0.198;0.209;0.237;0.194;0.161;0.19;0.161;0.153;0.358 0.655;0.341;-0.334;-0.707;-0.592;-0.57;-0.901;-0.713;1.953;0.02;0.07;0.383;0.174;0.965;0.351;0.807;1.032;0.685;0.026;0.422;0.361;0.89;-0.684;-0.532;1.081;-0.103;-0.614;-0.039;0.845;0.236;0.4;-0.046;-0.694;0.173;0.484;-0.258;0.276;1.136;1.359;1.862;1.748;0.959;1.301;1.689;0.909;0.389;1.013;-0.023;0.391;nan 0.969;0.97;0.951;0.963;0.941;0.944;0.953;0.925;0.848;0.934;0.969;0.94;0.908;0.946;0.959;0.958;0.953;0.96;0.919;0.963;0.964;0.948;0.939;0.973;0.923;0.926;0.953;0.959;0.938;0.921;0.946;0.926;0.94;0.927;0.964;0.956;0.98;0.916;0.959;0.979;0.938;0.957;0.959;0.922;0.96;0.851;0.884;0.944;0.936;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.01;43.62;39.96;38.4;42.55;36.7;38.22;40.47;41.05;42.06;42.18;43.22;52.35;51.06;51.06;45.86;48.56;49.27;50.47;50.62;42.26;41.4;43.78;46.7;50.72;49.69;49.69;42.34;35.95;40.95;37.97;51.24;47.16;54.02;74.36;80.65;50.81;43.14;61.49;61.49;56.59;56.59;64.82;64.82;89.23;89.23;96.78;96.78;96.78;36.87;40.41;35.9;36.22;44.48;35.48;44.24;48.5;53.38;53.38;42.58;44.02;43.25;45.51;35.61;43.3;38.83;52.83;51.9;51.96;51.96;46.6;46.52;49.28;43.07;41.33;45.28;47.18;44.35;56.17;43.25;55.82;59.14;54.33;54.33;56.62;56.62;41.67;45.95;39.1;36.48;37.91;31.42;44.21;46.39;48.81;50.01;55.14;45.49;45.49;37.71;37.71;45.24;46.23;38.97;37.23;35.93;52.31;44.29;52.09;54.29;55.47;43.11;43.11;62.62;55.3;53.66;64.04;48.49;48.37;54.43;43.84;61.46;46.06;47.87;46.14;75.14;66.35;58.18;58.18;65.32;52.6;73.75;55.27;55.37;37.18;32.45;39.47;36.81;28.47;36.63;40.12;38.66;41.67;46.2;42.74;37.77;44.62;38.94;34.17;34.17;48.14;46.39;50.01;55.45;45.32;38.47;34.56;33.08;35.67;33.74;32.65;34.37;46.16;41.47;40.48;39.18;41.25;41.25;41.25;33.56;39.93;39.18;40.76;37.12;40.28;47.92;44.54;44.54;44.54;42.83;37.42;35.99;42.3;48.01;49.3;58.22;52.75;56.12;51.39;44.91;57.61;57.61;59.16;59.16;69.87;69.87;63.29;63.29;67.35;67.35;67.35;42.1;45.23;39.29;35.86;42.43;38.02;44.32;40.4;50.52;54.27;50.91;45.62;45.62;53.18;53.18;53.18;48.48;48.48;48.48;37.71;33.25;40.97;33.37;35.5;39.38;45.25;39.9;42.6;42.6;25.82;30.18;37.57;25.87;27.29;34.16;29.29;36.21;32.75;32.75;40.99;40.99;35.15;35.15;32.75;38.48;29.99;34.09;28.3;31.27;41.99;38.37;32.79;31.13;33.96;39.3;46.18;33.96;33.96;50.39;46.05;39.34;37.36;40.75;30.01;32.58;35.08;37.14;31.81;36.02;39.1;38.18;38.18;38.18;41.43;39.03;39.67;38.57;32.52;42.69;39.49;37.02;41.64;49.71;46.83;39.03;39.03;51.23;51.23;49.97;49.97;28.36;30.49;38.55;36.54;29.88;32.4;23.6;31.24;28.97;27.21;35.14;34.03;36.59;35.85;35.85;38.88;38.88;28.32;28.32;37.48;32.65;32.65;42.17;42.17;32.88;32.18;36.29;31.25;42.01;34.92;35.86;39.46;38.61;50.41;41.9;41.9;41.9;43.03;43.03;43.03;41.28;45.21;34.71;37.92;35.95;33.94;45.95;39.86;49.54;54.26;43.14;40.72;40.72;55.14;55.14;55.14;47.84;47.84;47.84;35.82;40.66;39.93;37.38;45.5;43.28;29.95;46.15;42.98;48.79;54.6;54.6;45.72;40.86;32.74;30.77;36.32;36.33;41.65;29.02;54.86;49.03;43.58;43.58;43.59;49.98;49.98;49.98;34.82;34.82;34.82;36.17;35.65;36.34;43.49;37.55;57.59;55.85;62.68;63.16;43.4;42.78;45.06;45.06;69.1;69.1;75.79;75.79;42.93;44.33;37.75;42.67;44.12;48.48;54.75;56.95;51.52;53.19;52.95;52.95;68.35;68.35;39.05;37.65;42.17;46.24;36.68;39.56;42.08;40.69;41.47;46.86;45.18;44.01;44.01;47.47;47.47;50.49;50.49;48.83;48.83;49.77;49.77;49.77;41.8;40.74;39.75;32.88;30.06;43.89;37.06;37.27;40.73;35.91;29.32;33.35;50.16;48.88;36.07;36.07;44.47;44.72;48.87;43.09;40.02;29.04;29.71;34.06;35.15;37.73;34.84;35.65;45.28;45.28;45.28;41.25;39.97;40.39;31.65;38.42;42.84;45.08;32.06;49.5;47.97;46.1;46.1;38.48;38.48;32.88;32.93;31.44;35.02;42.88;39.45;39.52;51.45;51.45;51.45;35.32;39.34;34.67;33.71;38.08;44.6;42.39;47.21;45.7;45.7;53.52;32.78;26.2;32.31;28.88;27.16;22.03;38.89;29.86;47.22;39.33;31.45;32.59;32.59;26.43;26.43;46.67;46.67;35.84;35.84;56.66;56.66;56.66;39.68;35.07;35.5;39.9;35.27;31.81;36.91;47.62;42.08;42.33;38.17;38.17;38.17;44.29;44.29;44.29;33.64;30.58;33.74;34.26;37.07;31.84;28.0;36.7;44.49;44.49;38.2;38.2;33.6;33.6;26.25;22.81;34.48;27.15;41.42;31.5;27.37;49.7;49.7;49.7;29.56;32.61;29.83;31.23;25.0;35.47;39.13;30.01;30.01;30.01;27.47;28.66;29.61;29.43;30.98;34.96;35.39;35.91;40.31;32.96;34.39;37.18;37.18;41.95;41.95;25.23;34.95;28.26;24.67;29.78;28.52;30.28;41.94;35.74;35.74;34.23;36.93;36.41;37.45;33.17;26.91;34.58;32.96;31.02;44.31;43.69;32.29;32.29;41.5;39.55;39.55;39.55;37.23;37.23;37.23;32.45;32.58;34.27;21.27;33.32;24.35;31.22;29.25;38.93;39.1;39.98;29.22;29.22;37.46;37.46;37.46;35.11;35.11;35.11;28.81;29.04;25.31;29.91;35.19;20.72;32.48;29.79;34.58;34.85;42.23;42.23;24.86;38.98;38.98;38.98;35.75;35.75;35.75;26.34;27.48;24.53;28.98;33.78;34.97;36.56;31.61;32.98;40.53;41.96;41.96;41.96;43.88;43.88;43.88;40.29;32.45;33.11;40.09;30.23;32.08;48.35;38.94;36.28;36.28;38.49;41.99;29.44;30.42;34.86;38.66;37.18;45.33;34.07;50.39;35.33;46.4;44.62;44.62;54.4;54.4;54.4;40.88;40.88;40.88;51.74;50.54;58.8;49.34;50.02;70.43;68.41;73.0;71.82;76.9;62.08;60.64;60.02;60.02;87.59;86.18;92.28;39.92;34.11;43.96;37.68;37.31;27.1;26.11;36.91;32.61;39.53;33.01;47.9;40.93;44.78;44.78;31.33;44.3;39.13;47.43;39.61;44.78;46.51;48.72;45.31;38.83;44.68;36.81;43.48;36.21;33.89;35.2;53.74;55.81;46.59;46.59;53.61;53.61;44.17;44.17;52.18;40.67;40.67;42.24;42.24;54.23;53.06;50.89;49.95;50.66;55.08;55.26;54.41;55.6;50.01;49.32;42.26;65.07;63.67;60.79;60.79;66.31;65.3;66.72;60.01;50.71;35.93;32.59;25.41;35.53;33.21;34.58;36.48;46.55;44.85;33.56;36.11;42.44;47.6;31.27;37.42;35.6;28.15;39.26;34.98;42.74;43.12;30.5;55.86;55.86;53.82;57.12;37.53;42.72;33.78;47.11;41.98;51.28 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRA_A:PHE.126-.;6SRA_A:GLY.129-.;6SRA_A:LYS.130-.;6SRA_A:SER.131-.;6SRA_A:SER.132-.;6SRA_A:GLU.133-.;6SRA_A:GLU.134-.;6SRA_A:ASP.135-.;6SRA_A:TYR.182-.;6SRA_B:TYR.8-.;6SRA_B:THR.9-.;6SRA_B:ALA.10-.;6SRA_B:LYS.11-.;6SRA_B:ILE.12-.;6SRA_B:CYS.13-.;6SRA_B:PRO.14-.;6SRA_B:PHE.15-.;6SRA_B:ALA.16-.;6SRA_B:GLN.17-.;6SRA_B:ARG.18-.;6SRA_B:VAL.19-.;6SRA_B:ILE.37-.;6SRA_B:ASP.38-.;6SRA_B:LEU.39-.;6SRA_B:GLN.40-.;6SRA_B:ASN.41-.;6SRA_B:LYS.42-.;6SRA_B:TYR.46-.;6SRA_B:ALA.47-.;6SRA_B:ASN.51-.;6SRA_B:ALA.53-.;6SRA_B:SER.54-.;6SRA_B:LYS.55-.;6SRA_B:VAL.56-.;6SRA_B:PRO.57-.;6SRA_B:ALA.58-.;6SRA_B:ALA.79-.;6SRA_B:GLU.80-.;6SRA_B:SER.81-.;6SRA_B:LEU.82-.;6SRA_B:ILE.83-.;6SRA_B:LEU.84-.;6SRA_B:VAL.85-.;6SRA_B:SER.116-.;6SRA_B:ILE.120-.;6SRA_B:HIS.124-.;6SRA_B:PHE.167-.;6SRA_B:ARG.170-.;6SRA_B:TYR.230-.;6SRA_F:CWE..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 34.0 20.0 0.0 False 33.93;34.31;38.81;28.86;28.11;27.76;28.59;29.43;32.87;30.73;33.7;33.46;26.95;31.56;33.93;29.1;31.26;36.2;30.73;28.36;40.71;40.71;41.17;33.31;33.31;34.31;34.31;36.87;40.43;37.87;37.87;34.92;37.51;37.51 33.93000030517578;34.30999755859375;38.80999755859375;28.85999870300293;28.110000610351562;27.760000228881836;28.59000015258789;29.43000030517578;32.869998931884766;30.73000144958496;33.70000076293945;33.46000289916992;26.94999885559082;31.559999465942383;33.93000030517578;29.100000381469727;31.260000228881836;36.20000076293945;30.73000144958496;28.35999870300293;40.709999084472656;40.709999084472656;41.16999816894531;33.30999755859375;33.30999755859375;34.30999755859375;34.30999755859375;36.869998931884766;40.43000030517578;37.869998931884766;37.869998931884766;34.92000198364258;37.5099983215332;37.5099983215332 34.30999755859375;34.30999755859375;34.28499984741211;34.349998474121094;34.76500129699707;34.38999938964844;34.95000076293945;35.10999870300293;35.06999969482422;36.11000061035156;36.88999938964844;38.16999816894531;38.16999816894531;37.63999938964844;37.63999938964844;39.900001525878906;41.55999946594238;42.635000228881836;43.13999938964844;42.08000183105469;34.30999755859375;34.26000213623047;34.30999755859375;34.30999755859375;34.30999755859375;35.01500129699707;35.045000076293945;35.790000915527344;36.599998474121094;37.709999084472656;38.02000045776367;39.900001525878906;41.875;39.900001525878906 False 34.0 20.0 0.0 0.3651208877563476 1.2004854679107666 2.21 0.28 0.22 3.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.33 2.56 7502.0 1.2488951116321785 45.15998805373295 42.709999084472656 2.206 2.206 ? 6SRA True 0.06 False False 6SRA_GSH_E 6sra 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 2.206 6sra__2__1.B__1.E 6sra 2 artifact 24 11 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.E B 2 6sra__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 12.205900000000002;10.633300000000002;17.809 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 24 11 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_15_type:hydrophobic_contacts;1.B_15_type:hydrophobic_contacts;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.H B 4 1.B_81_79;1.B_80_78;1.B_15_13;1.B_55_53;1.B_56_54;1.B_42_40 1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_39_37;1.B_42_40;1.B_46_44;1.B_51_49;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_57_55;1.B_79_77;1.B_80_78;1.B_81_79;1.B_82_80;1.B_84_82;1.B_167_165;2.B_113_111;2.B_117_115 14.0 2.44 12.0 1.6 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.01'] ['5.21', '5.91'] ['1.45', '1.46'] ['C2,CA2,N2', 'CA2,CB2,SG2'] ['3342', '34'] ['111.16', '114.19'] ['2.72', '1.12'] ['0.00', '1.05'] ['-2.45', '-3.70'] ['104.49', '110.04'] ['N1', 'O31'] ['2.48', '2.46'] ['0.45', '0.43'] ['6', '10'] Fail GSH -1004161 10 6SRA__E__GSH 0.926 0.155 31.43 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.171;0.15;0.152;0.092;0.099;0.127;0.102;0.098;0.233;0.134;0.138;0.152;0.19;0.197;0.135;0.178;0.191;0.169;0.159;0.192;0.159;0.193;0.1;0.117;0.232;0.136;0.131;0.131;0.178;0.158;0.153;0.132;0.125;0.149;0.159;0.116;0.146;0.256;0.217;0.247;0.239;0.198;0.209;0.237;0.194;0.161;0.19;0.161;0.153;0.358 0.655;0.341;-0.334;-0.707;-0.592;-0.57;-0.901;-0.713;1.953;0.02;0.07;0.383;0.174;0.965;0.351;0.807;1.032;0.685;0.026;0.422;0.361;0.89;-0.684;-0.532;1.081;-0.103;-0.614;-0.039;0.845;0.236;0.4;-0.046;-0.694;0.173;0.484;-0.258;0.276;1.136;1.359;1.862;1.748;0.959;1.301;1.689;0.909;0.389;1.013;-0.023;0.391;nan 0.969;0.97;0.951;0.963;0.941;0.944;0.953;0.925;0.848;0.934;0.969;0.94;0.908;0.946;0.959;0.958;0.953;0.96;0.919;0.963;0.964;0.948;0.939;0.973;0.923;0.926;0.953;0.959;0.938;0.921;0.946;0.926;0.94;0.927;0.964;0.956;0.98;0.916;0.959;0.979;0.938;0.957;0.959;0.922;0.96;0.851;0.884;0.944;0.936;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.01;43.62;39.96;38.4;42.55;36.7;38.22;40.47;41.05;42.06;42.18;43.22;52.35;51.06;51.06;45.86;48.56;49.27;50.47;50.62;42.26;41.4;43.78;46.7;50.72;49.69;49.69;42.34;35.95;40.95;37.97;51.24;47.16;54.02;74.36;80.65;50.81;43.14;61.49;61.49;56.59;56.59;64.82;64.82;89.23;89.23;96.78;96.78;96.78;36.87;40.41;35.9;36.22;44.48;35.48;44.24;48.5;53.38;53.38;42.58;44.02;43.25;45.51;35.61;43.3;38.83;52.83;51.9;51.96;51.96;46.6;46.52;49.28;43.07;41.33;45.28;47.18;44.35;56.17;43.25;55.82;59.14;54.33;54.33;56.62;56.62;41.67;45.95;39.1;36.48;37.91;31.42;44.21;46.39;48.81;50.01;55.14;45.49;45.49;37.71;37.71;45.24;46.23;38.97;37.23;35.93;52.31;44.29;52.09;54.29;55.47;43.11;43.11;62.62;55.3;53.66;64.04;48.49;48.37;54.43;43.84;61.46;46.06;47.87;46.14;75.14;66.35;58.18;58.18;65.32;52.6;73.75;55.27;55.37;37.18;32.45;39.47;36.81;28.47;36.63;40.12;38.66;41.67;46.2;42.74;37.77;44.62;38.94;34.17;34.17;48.14;46.39;50.01;55.45;45.32;38.47;34.56;33.08;35.67;33.74;32.65;34.37;46.16;41.47;40.48;39.18;41.25;41.25;41.25;33.56;39.93;39.18;40.76;37.12;40.28;47.92;44.54;44.54;44.54;42.83;37.42;35.99;42.3;48.01;49.3;58.22;52.75;56.12;51.39;44.91;57.61;57.61;59.16;59.16;69.87;69.87;63.29;63.29;67.35;67.35;67.35;42.1;45.23;39.29;35.86;42.43;38.02;44.32;40.4;50.52;54.27;50.91;45.62;45.62;53.18;53.18;53.18;48.48;48.48;48.48;37.71;33.25;40.97;33.37;35.5;39.38;45.25;39.9;42.6;42.6;25.82;30.18;37.57;25.87;27.29;34.16;29.29;36.21;32.75;32.75;40.99;40.99;35.15;35.15;32.75;38.48;29.99;34.09;28.3;31.27;41.99;38.37;32.79;31.13;33.96;39.3;46.18;33.96;33.96;50.39;46.05;39.34;37.36;40.75;30.01;32.58;35.08;37.14;31.81;36.02;39.1;38.18;38.18;38.18;41.43;39.03;39.67;38.57;32.52;42.69;39.49;37.02;41.64;49.71;46.83;39.03;39.03;51.23;51.23;49.97;49.97;28.36;30.49;38.55;36.54;29.88;32.4;23.6;31.24;28.97;27.21;35.14;34.03;36.59;35.85;35.85;38.88;38.88;28.32;28.32;37.48;32.65;32.65;42.17;42.17;32.88;32.18;36.29;31.25;42.01;34.92;35.86;39.46;38.61;50.41;41.9;41.9;41.9;43.03;43.03;43.03;41.28;45.21;34.71;37.92;35.95;33.94;45.95;39.86;49.54;54.26;43.14;40.72;40.72;55.14;55.14;55.14;47.84;47.84;47.84;35.82;40.66;39.93;37.38;45.5;43.28;29.95;46.15;42.98;48.79;54.6;54.6;45.72;40.86;32.74;30.77;36.32;36.33;41.65;29.02;54.86;49.03;43.58;43.58;43.59;49.98;49.98;49.98;34.82;34.82;34.82;36.17;35.65;36.34;43.49;37.55;57.59;55.85;62.68;63.16;43.4;42.78;45.06;45.06;69.1;69.1;75.79;75.79;42.93;44.33;37.75;42.67;44.12;48.48;54.75;56.95;51.52;53.19;52.95;52.95;68.35;68.35;39.05;37.65;42.17;46.24;36.68;39.56;42.08;40.69;41.47;46.86;45.18;44.01;44.01;47.47;47.47;50.49;50.49;48.83;48.83;49.77;49.77;49.77;41.8;40.74;39.75;32.88;30.06;43.89;37.06;37.27;40.73;35.91;29.32;33.35;50.16;48.88;36.07;36.07;44.47;44.72;48.87;43.09;40.02;29.04;29.71;34.06;35.15;37.73;34.84;35.65;45.28;45.28;45.28;41.25;39.97;40.39;31.65;38.42;42.84;45.08;32.06;49.5;47.97;46.1;46.1;38.48;38.48;32.88;32.93;31.44;35.02;42.88;39.45;39.52;51.45;51.45;51.45;35.32;39.34;34.67;33.71;38.08;44.6;42.39;47.21;45.7;45.7;53.52;32.78;26.2;32.31;28.88;27.16;22.03;38.89;29.86;47.22;39.33;31.45;32.59;32.59;26.43;26.43;46.67;46.67;35.84;35.84;56.66;56.66;56.66;39.68;35.07;35.5;39.9;35.27;31.81;36.91;47.62;42.08;42.33;38.17;38.17;38.17;44.29;44.29;44.29;33.64;30.58;33.74;34.26;37.07;31.84;28.0;36.7;44.49;44.49;38.2;38.2;33.6;33.6;26.25;22.81;34.48;27.15;41.42;31.5;27.37;49.7;49.7;49.7;29.56;32.61;29.83;31.23;25.0;35.47;39.13;30.01;30.01;30.01;27.47;28.66;29.61;29.43;30.98;34.96;35.39;35.91;40.31;32.96;34.39;37.18;37.18;41.95;41.95;25.23;34.95;28.26;24.67;29.78;28.52;30.28;41.94;35.74;35.74;34.23;36.93;36.41;37.45;33.17;26.91;34.58;32.96;31.02;44.31;43.69;32.29;32.29;41.5;39.55;39.55;39.55;37.23;37.23;37.23;32.45;32.58;34.27;21.27;33.32;24.35;31.22;29.25;38.93;39.1;39.98;29.22;29.22;37.46;37.46;37.46;35.11;35.11;35.11;28.81;29.04;25.31;29.91;35.19;20.72;32.48;29.79;34.58;34.85;42.23;42.23;24.86;38.98;38.98;38.98;35.75;35.75;35.75;26.34;27.48;24.53;28.98;33.78;34.97;36.56;31.61;32.98;40.53;41.96;41.96;41.96;43.88;43.88;43.88;40.29;32.45;33.11;40.09;30.23;32.08;48.35;38.94;36.28;36.28;38.49;41.99;29.44;30.42;34.86;38.66;37.18;45.33;34.07;50.39;35.33;46.4;44.62;44.62;54.4;54.4;54.4;40.88;40.88;40.88;51.74;50.54;58.8;49.34;50.02;70.43;68.41;73.0;71.82;76.9;62.08;60.64;60.02;60.02;87.59;86.18;92.28;39.92;34.11;43.96;37.68;37.31;27.1;26.11;36.91;32.61;39.53;33.01;47.9;40.93;44.78;44.78;31.33;44.3;39.13;47.43;39.61;44.78;46.51;48.72;45.31;38.83;44.68;36.81;43.48;36.21;33.89;35.2;53.74;55.81;46.59;46.59;53.61;53.61;44.17;44.17;52.18;40.67;40.67;42.24;42.24;54.23;53.06;50.89;49.95;50.66;55.08;55.26;54.41;55.6;50.01;49.32;42.26;65.07;63.67;60.79;60.79;66.31;65.3;66.72;60.01;50.71;35.93;32.59;25.41;35.53;33.21;34.58;36.48;46.55;44.85;33.56;36.11;42.44;47.6;31.27;37.42;35.6;28.15;39.26;34.98;42.74;43.12;30.5;55.86;55.86;53.82;57.12;37.53;42.72;33.78;47.11;41.98;51.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;10;7;7;10;10;9;13;13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;6;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;20 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;20 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRA_A:PHE.126-.;6SRA_A:GLY.129-.;6SRA_A:LYS.130-.;6SRA_A:SER.131-.;6SRA_A:SER.132-.;6SRA_A:GLU.133-.;6SRA_A:GLU.134-.;6SRA_A:ASP.135-.;6SRA_A:TYR.182-.;6SRA_B:TYR.8-.;6SRA_B:THR.9-.;6SRA_B:ALA.10-.;6SRA_B:LYS.11-.;6SRA_B:ILE.12-.;6SRA_B:CYS.13-.;6SRA_B:PRO.14-.;6SRA_B:PHE.15-.;6SRA_B:ALA.16-.;6SRA_B:GLN.17-.;6SRA_B:ARG.18-.;6SRA_B:VAL.19-.;6SRA_B:ILE.37-.;6SRA_B:ASP.38-.;6SRA_B:LEU.39-.;6SRA_B:GLN.40-.;6SRA_B:ASN.41-.;6SRA_B:LYS.42-.;6SRA_B:TYR.46-.;6SRA_B:ALA.47-.;6SRA_B:ASN.51-.;6SRA_B:ALA.53-.;6SRA_B:SER.54-.;6SRA_B:LYS.55-.;6SRA_B:VAL.56-.;6SRA_B:PRO.57-.;6SRA_B:ALA.58-.;6SRA_B:ALA.79-.;6SRA_B:GLU.80-.;6SRA_B:SER.81-.;6SRA_B:LEU.82-.;6SRA_B:ILE.83-.;6SRA_B:LEU.84-.;6SRA_B:VAL.85-.;6SRA_B:SER.116-.;6SRA_B:ILE.120-.;6SRA_B:HIS.124-.;6SRA_B:PHE.167-.;6SRA_B:ARG.170-.;6SRA_B:TYR.230-.;6SRA_F:CWE..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 34.0 20.0 0.0 False 33.93;34.31;38.81;28.86;28.11;27.76;28.59;29.43;32.87;30.73;33.7;33.46;26.95;31.56;33.93;29.1;31.26;36.2;30.73;28.36;40.71;40.71;41.17;33.31;33.31;34.31;34.31;36.87;40.43;37.87;37.87;34.92;37.51;37.51 33.93000030517578;34.30999755859375;38.80999755859375;28.85999870300293;28.110000610351562;27.760000228881836;28.59000015258789;29.43000030517578;32.869998931884766;30.73000144958496;33.70000076293945;33.46000289916992;26.94999885559082;31.559999465942383;33.93000030517578;29.100000381469727;31.260000228881836;36.20000076293945;30.73000144958496;28.35999870300293;40.709999084472656;40.709999084472656;41.16999816894531;33.30999755859375;33.30999755859375;34.30999755859375;34.30999755859375;36.869998931884766;40.43000030517578;37.869998931884766;37.869998931884766;34.92000198364258;37.5099983215332;37.5099983215332 34.30999755859375;34.30999755859375;34.28499984741211;34.349998474121094;34.76500129699707;34.38999938964844;34.95000076293945;35.10999870300293;35.06999969482422;36.11000061035156;36.88999938964844;38.16999816894531;38.16999816894531;37.63999938964844;37.63999938964844;39.900001525878906;41.55999946594238;42.635000228881836;43.13999938964844;42.08000183105469;34.30999755859375;34.26000213623047;34.30999755859375;34.30999755859375;34.30999755859375;35.01500129699707;35.045000076293945;35.790000915527344;36.599998474121094;37.709999084472656;38.02000045776367;39.900001525878906;41.875;39.900001525878906 False 34.0 20.0 0.0 0.3651208877563476 1.2004854679107666 2.21 0.28 0.22 3.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.33 2.56 7502.0 1.2488951116321785 45.15998805373295 42.709999084472656 2.206 2.206 ? 6SRA True 0.06 False False 6SRA_GSH_E 6sra 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 2.206 6sra__2__2.B__2.E 6sra 2 artifact 24 11 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.E B 2 6sra__2__2.E 2 E GSH SMALLMOLECULE cofactor 11 27.363099999999996;10.633300000000002;41.039 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 24 11 2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_15_type:hydrophobic_contacts;2.B_15_type:hydrophobic_contacts;2.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.H B 4 2.B_15_13;2.B_56_54;2.B_55_53;2.B_81_79;2.B_80_78;2.B_42_40 1.B_113_111;1.B_117_115;2.B_10_8;2.B_12_10;2.B_13_11;2.B_14_12;2.B_15_13;2.B_16_14;2.B_18_16;2.B_39_37;2.B_42_40;2.B_46_44;2.B_51_49;2.B_53_51;2.B_54_52;2.B_55_53;2.B_56_54;2.B_57_55;2.B_79_77;2.B_80_78;2.B_81_79;2.B_82_80;2.B_84_82;2.B_167_165 14.0 2.44 12.0 1.6 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.01'] ['5.21', '5.91'] ['1.45', '1.46'] ['C2,CA2,N2', 'CA2,CB2,SG2'] ['3342', '34'] ['111.16', '114.19'] ['2.72', '1.12'] ['0.00', '1.05'] ['-2.45', '-3.70'] ['104.49', '110.04'] ['N1', 'O31'] ['2.48', '2.46'] ['0.45', '0.43'] ['6', '10'] Fail GSH -1004163 12 6SR9__C__GSH 0.961 0.134 29.98 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.087;0.095;0.092;0.149;0.102;0.117;0.097;0.094;0.082;0.103;0.084;0.097;0.104;0.087;0.083;0.172;0.174;0.092;0.098;0.133;0.119;0.115;0.118;0.12;0.119;0.126;0.139;0.154;0.114;0.116;0.11;0.114;0.09;0.114;0.13;0.091;0.105;0.099;0.124;0.226;0.177 -0.365;-0.205;-0.204;0.042;-0.228;0.621;-0.155;-0.258;-0.407;-0.396;-0.737;-0.249;-0.183;-0.509;-0.653;0.675;0.982;-0.787;-0.112;0.303;0.346;0.106;-0.409;0.262;0.257;0.489;0.754;0.179;0.088;0.085;-0.046;0.04;-0.404;0.088;0.411;-0.328;-0.002;-0.505;0.484;1.461;nan 0.961;0.975;0.963;0.935;0.964;0.983;0.964;0.972;0.978;0.971;0.975;0.983;0.955;0.94;0.959;0.898;0.888;0.943;0.976;0.974;0.971;0.944;0.959;0.955;0.974;0.988;0.96;0.967;0.981;0.969;0.964;0.974;0.969;0.977;0.964;0.951;0.951;0.976;0.888;0.846;0.786 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.09;24.99;27.24;24.38;24.39;23.49;23.0;25.8;23.31;25.59;24.37;26.15;26.51;29.98;29.26;29.26;27.6;30.95;27.97;30.7;31.38;23.73;30.04;30.0;28.96;30.6;28.49;28.78;28.48;36.04;36.72;34.19;34.54;34.54;34.54;29.98;30.45;31.12;28.78;31.37;35.97;36.54;37.64;37.64;37.64;33.3;28.84;33.83;30.96;36.44;38.36;47.43;46.01;46.83;39.97;34.61;43.73;43.73;46.04;46.04;56.91;56.91;55.22;55.22;56.2;56.2;56.2;31.19;31.05;29.85;29.04;28.8;37.1;31.45;33.87;37.43;37.26;34.56;44.52;44.52;37.74;37.74;37.74;40.65;40.65;40.65;30.59;29.1;26.35;26.12;28.32;27.04;36.7;34.92;33.98;33.98;31.92;26.92;24.08;26.93;24.84;24.76;32.83;32.3;29.8;29.8;29.71;29.71;39.39;39.39;24.34;21.93;24.31;22.32;24.36;27.35;25.85;28.42;28.27;26.09;25.1;29.21;26.32;29.23;29.23;31.02;34.1;33.92;31.31;30.11;24.34;27.98;24.33;25.45;26.51;29.21;33.57;31.81;31.81;31.81;22.53;26.37;27.89;27.0;30.19;32.08;31.3;30.51;33.84;27.03;31.64;36.22;36.22;38.49;38.49;40.6;40.6;25.41;24.85;25.81;23.22;20.11;22.89;23.77;24.38;21.76;23.6;27.7;30.5;29.82;24.13;24.13;27.47;27.47;28.52;28.52;29.25;28.32;28.32;33.24;33.24;26.12;21.27;27.42;27.46;22.8;26.84;23.93;31.34;25.52;27.36;32.21;32.21;32.21;28.71;28.71;28.71;28.3;30.09;31.31;30.41;28.75;31.87;30.42;30.54;33.96;36.11;34.5;38.24;38.24;36.51;36.51;36.51;36.65;36.65;36.65;31.22;33.55;29.89;31.21;42.05;40.95;42.06;42.79;37.47;40.25;50.46;50.46;27.95;35.14;36.16;35.58;37.76;38.42;35.0;35.39;33.54;42.17;45.31;45.31;46.11;42.0;42.0;42.0;42.46;42.46;42.46;37.07;42.14;42.07;38.76;43.65;57.11;60.77;62.34;61.4;44.48;50.57;52.39;52.39;68.54;68.54;73.68;73.68;35.83;43.94;39.56;35.64;41.83;59.74;54.08;73.68;43.0;52.73;50.19;50.19;88.41;88.41;36.01;35.14;34.64;29.05;35.05;39.03;40.86;38.98;35.6;43.22;42.17;42.06;42.06;46.84;46.84;49.03;49.03;46.78;46.78;42.72;42.72;42.72;25.71;24.1;26.56;23.71;24.7;25.86;20.47;28.76;24.6;25.96;23.02;24.9;30.86;28.92;29.64;29.64;24.57;34.51;29.52;31.15;29.88;23.43;25.94;27.67;28.11;21.47;23.63;24.62;25.91;28.12;31.13;25.77;25.77;31.1;31.1;27.11;32.22;29.39;25.14;27.48;32.53;38.66;32.97;32.97;32.97;28.21;25.74;29.54;31.6;30.23;28.66;33.86;30.89;36.27;36.27;34.39;24.69;25.26;20.83;22.22;26.05;30.32;32.05;35.47;42.87;29.62;30.32;31.26;31.26;36.39;36.39;38.46;38.46;42.56;42.56;51.44;51.44;51.44;25.61;26.46;24.55;23.71;24.18;28.37;30.36;30.73;31.75;29.01;34.04;34.04;34.04;36.44;36.44;36.44;22.89;21.97;24.66;24.71;21.41;23.49;21.7;26.37;25.69;25.69;28.19;28.19;26.04;26.04;25.19;21.55;20.77;23.18;22.1;30.23;25.86;26.52;26.52;26.52;27.36;24.12;20.68;21.5;25.07;32.84;28.94;30.08;30.08;30.08;21.44;21.08;20.76;21.36;24.39;21.68;23.57;26.97;27.63;25.73;25.3;29.27;29.27;26.01;26.01;21.84;18.97;23.68;21.2;19.92;23.83;26.2;22.76;23.9;23.9;28.59;24.74;26.38;25.05;23.89;23.27;21.94;25.46;23.01;29.69;31.66;27.92;27.92;26.33;30.55;30.55;30.55;27.61;27.61;27.61;25.21;28.29;27.27;25.5;28.02;29.48;28.83;30.59;30.25;33.95;33.62;35.37;35.37;34.6;34.6;34.6;36.7;36.7;36.7;24.93;26.51;28.79;25.7;25.13;23.78;24.32;29.32;29.91;31.82;30.16;30.16;28.53;29.18;29.18;29.18;35.18;35.18;35.18;23.93;21.88;22.96;24.47;27.22;19.41;24.31;28.72;26.25;32.67;23.3;23.3;23.3;29.17;29.17;29.17;21.01;26.41;23.47;23.69;27.54;24.84;25.22;31.69;33.05;33.05;29.81;24.18;23.21;27.59;24.64;22.15;24.6;27.27;24.54;29.02;27.86;26.58;29.53;29.53;32.72;32.72;32.72;29.45;29.45;29.45;26.11;30.22;31.14;29.92;32.27;33.18;32.58;35.34;42.05;39.13;31.33;36.27;38.72;38.72;42.4;50.46;46.95;28.92;28.92;27.74;30.61;24.58;27.63;29.54;26.24;21.99;27.75;26.19;34.7;34.7;29.5;29.5;35.45;31.49;26.39;33.3;31.43;29.17;26.79;33.34;30.25;27.26;30.23;33.45;34.87;30.29;30.82;29.1;35.01;32.15;32.72;32.72;36.28;36.28;40.14;40.14;41.85;36.98;36.98;34.92;34.92;45.14;42.25;44.05;46.43;38.74;41.56;39.2;43.08;38.34;42.97;37.72;37.2;54.16;50.7;46.49;46.49;47.04;51.7;46.01;51.57;44.64;43.36;51.11;57.6;56.17;56.93;63.97;86.8;108.24;82.68;69.25;75.51;52.03;61.33;68.31;68.31;76.77;76.77;104.16;104.16;129.88;83.1;83.1;90.61;90.61;40.23;42.65;42.96;42.78;48.16;52.97;54.82;47.09;40.13;43.68;40.1;47.81;49.47;49.89;59.08;45.52;49.91;40.39;48.28;51.55;51.33;56.51;48.16;48.12;57.37;59.36;59.87;70.9;59.9;48.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12;18 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;18 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;18 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR9_A:TYR.8-.;6SR9_A:THR.9-.;6SR9_A:ALA.10-.;6SR9_A:LYS.11-.;6SR9_A:ILE.12-.;6SR9_A:CYS.13-.;6SR9_A:PRO.14-.;6SR9_A:PHE.15-.;6SR9_A:ALA.16-.;6SR9_A:GLN.17-.;6SR9_A:ARG.18-.;6SR9_A:VAL.19-.;6SR9_A:ILE.37-.;6SR9_A:ASP.38-.;6SR9_A:LEU.39-.;6SR9_A:GLN.40-.;6SR9_A:ASN.41-.;6SR9_A:LYS.42-.;6SR9_A:TYR.46-.;6SR9_A:ASN.51-.;6SR9_A:ALA.53-.;6SR9_A:SER.54-.;6SR9_A:LYS.55-.;6SR9_A:VAL.56-.;6SR9_A:PRO.57-.;6SR9_A:ALA.58-.;6SR9_A:ALA.79-.;6SR9_A:GLU.80-.;6SR9_A:SER.81-.;6SR9_A:LEU.82-.;6SR9_A:ILE.83-.;6SR9_A:LEU.84-.;6SR9_A:VAL.85-.;6SR9_A:SER.116-.;6SR9_A:ILE.120-.;6SR9_A:HIS.124-.;6SR9_A:PHE.167-.;6SR9_A:ARG.170-.;6SR9_A:TYR.230-.;6SR9_A:ARG.233-.;6SR9_D:EZE..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 24.23;24.31;25.21;24.68;24.13;26.55;23.18;28.96;26.26;24.78;27.79;31.31;26.79;30.26;33.52;29.25;34.57;43.65;44.65;45.44;29.08;29.08;29.17;31.86;31.86;27.81;27.81;29.74;33.35;36.31;36.31;35.1;41.49;41.49 24.23000144958496;24.309999465942383;25.21000099182129;24.68000030517578;24.130001068115234;26.549999237060547;23.18000030517578;28.959999084472656;26.260000228881836;24.780000686645508;27.790000915527344;31.309999465942383;26.790000915527344;30.260000228881836;33.52000045776367;29.25;34.56999969482422;43.64999771118164;44.64999771118164;45.44000244140625;29.079999923706055;29.079999923706055;29.170000076293945;31.85999870300293;31.85999870300293;27.809999465942383;27.809999465942383;29.740001678466797;33.349998474121094;36.30999755859375;36.30999755859375;35.099998474121094;41.4900016784668;41.4900016784668 27.715001106262207;27.809999465942383;27.409998893737793;27.35999870300293;27.040000915527344;28.270000457763672;29.079999923706055;30.110000610351562;31.100000381469727;31.309999465942383;33.43499946594238;34.099998474121094;33.540000915527344;33.43499946594238;32.17499923706055;36.15999984741211;36.27000045776367;36.44000244140625;37.06999969482422;36.30999755859375;27.64000129699707;27.809999465942383;27.635001182556152;28.190000534057617;28.59000015258789;28.949999809265137;28.31999969482422;30.73000144958496;33.92000198364258;34.92000198364258;32.82999801635742;36.44000244140625;36.415000915527344;35.04999923706055 False 34.0 20.0 0.0 0.3552441596984863 1.0961756706237793 1.84 0.24 0.2 2.16 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 1.71 7551.0 1.0792526390374075 41.67541785272379 38.380001068115234 1.845 1.845 ? 6SR9 True 0.0399999999999999 False True 6SR9_GSH_C 6sr9 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.845 6sr9__1__1.A__1.C_1.D 6sr9 1 holo 41 24 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.C;1.D A;A 2;3 6sr9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.540899999999999;-10.204;-8.63515 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 24 16 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_15_type:hydrophobic_contacts;1.A_15_type:hydrophobic_contacts;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.F;2.F;1.D A;A;A 4;4;3 1.A_81_79;1.A_80_78;1.A_15_13;1.A_82_80;1.A_55_53;1.A_56_54;1.A_42_40;1.A_18_16 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_39_37;1.A_42_40;1.A_46_44;1.A_51_49;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_79_77;1.A_80_78;1.A_81_79;1.A_82_80;1.A_84_82;1.A_167_165;2.A_113_111;2.A_117_115 14.0 2.02 12.0 1.32 15.0 ['C3,CA3,N3,C2'] ['348'] ['45.41'] ['21.79'] ['0.15'] ['4.89'] ['149.95'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '5.42'] ['1.42', '1.45'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.17'] ['3.25'] ['117.85'] Some GSH -1004165 14 6SR9__C__GSH 0.961 0.134 29.98 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.087;0.095;0.092;0.149;0.102;0.117;0.097;0.094;0.082;0.103;0.084;0.097;0.104;0.087;0.083;0.172;0.174;0.092;0.098;0.133;0.119;0.115;0.118;0.12;0.119;0.126;0.139;0.154;0.114;0.116;0.11;0.114;0.09;0.114;0.13;0.091;0.105;0.099;0.124;0.226;0.177 -0.365;-0.205;-0.204;0.042;-0.228;0.621;-0.155;-0.258;-0.407;-0.396;-0.737;-0.249;-0.183;-0.509;-0.653;0.675;0.982;-0.787;-0.112;0.303;0.346;0.106;-0.409;0.262;0.257;0.489;0.754;0.179;0.088;0.085;-0.046;0.04;-0.404;0.088;0.411;-0.328;-0.002;-0.505;0.484;1.461;nan 0.961;0.975;0.963;0.935;0.964;0.983;0.964;0.972;0.978;0.971;0.975;0.983;0.955;0.94;0.959;0.898;0.888;0.943;0.976;0.974;0.971;0.944;0.959;0.955;0.974;0.988;0.96;0.967;0.981;0.969;0.964;0.974;0.969;0.977;0.964;0.951;0.951;0.976;0.888;0.846;0.786 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.09;24.99;27.24;24.38;24.39;23.49;23.0;25.8;23.31;25.59;24.37;26.15;26.51;29.98;29.26;29.26;27.6;30.95;27.97;30.7;31.38;23.73;30.04;30.0;28.96;30.6;28.49;28.78;28.48;36.04;36.72;34.19;34.54;34.54;34.54;29.98;30.45;31.12;28.78;31.37;35.97;36.54;37.64;37.64;37.64;33.3;28.84;33.83;30.96;36.44;38.36;47.43;46.01;46.83;39.97;34.61;43.73;43.73;46.04;46.04;56.91;56.91;55.22;55.22;56.2;56.2;56.2;31.19;31.05;29.85;29.04;28.8;37.1;31.45;33.87;37.43;37.26;34.56;44.52;44.52;37.74;37.74;37.74;40.65;40.65;40.65;30.59;29.1;26.35;26.12;28.32;27.04;36.7;34.92;33.98;33.98;31.92;26.92;24.08;26.93;24.84;24.76;32.83;32.3;29.8;29.8;29.71;29.71;39.39;39.39;24.34;21.93;24.31;22.32;24.36;27.35;25.85;28.42;28.27;26.09;25.1;29.21;26.32;29.23;29.23;31.02;34.1;33.92;31.31;30.11;24.34;27.98;24.33;25.45;26.51;29.21;33.57;31.81;31.81;31.81;22.53;26.37;27.89;27.0;30.19;32.08;31.3;30.51;33.84;27.03;31.64;36.22;36.22;38.49;38.49;40.6;40.6;25.41;24.85;25.81;23.22;20.11;22.89;23.77;24.38;21.76;23.6;27.7;30.5;29.82;24.13;24.13;27.47;27.47;28.52;28.52;29.25;28.32;28.32;33.24;33.24;26.12;21.27;27.42;27.46;22.8;26.84;23.93;31.34;25.52;27.36;32.21;32.21;32.21;28.71;28.71;28.71;28.3;30.09;31.31;30.41;28.75;31.87;30.42;30.54;33.96;36.11;34.5;38.24;38.24;36.51;36.51;36.51;36.65;36.65;36.65;31.22;33.55;29.89;31.21;42.05;40.95;42.06;42.79;37.47;40.25;50.46;50.46;27.95;35.14;36.16;35.58;37.76;38.42;35.0;35.39;33.54;42.17;45.31;45.31;46.11;42.0;42.0;42.0;42.46;42.46;42.46;37.07;42.14;42.07;38.76;43.65;57.11;60.77;62.34;61.4;44.48;50.57;52.39;52.39;68.54;68.54;73.68;73.68;35.83;43.94;39.56;35.64;41.83;59.74;54.08;73.68;43.0;52.73;50.19;50.19;88.41;88.41;36.01;35.14;34.64;29.05;35.05;39.03;40.86;38.98;35.6;43.22;42.17;42.06;42.06;46.84;46.84;49.03;49.03;46.78;46.78;42.72;42.72;42.72;25.71;24.1;26.56;23.71;24.7;25.86;20.47;28.76;24.6;25.96;23.02;24.9;30.86;28.92;29.64;29.64;24.57;34.51;29.52;31.15;29.88;23.43;25.94;27.67;28.11;21.47;23.63;24.62;25.91;28.12;31.13;25.77;25.77;31.1;31.1;27.11;32.22;29.39;25.14;27.48;32.53;38.66;32.97;32.97;32.97;28.21;25.74;29.54;31.6;30.23;28.66;33.86;30.89;36.27;36.27;34.39;24.69;25.26;20.83;22.22;26.05;30.32;32.05;35.47;42.87;29.62;30.32;31.26;31.26;36.39;36.39;38.46;38.46;42.56;42.56;51.44;51.44;51.44;25.61;26.46;24.55;23.71;24.18;28.37;30.36;30.73;31.75;29.01;34.04;34.04;34.04;36.44;36.44;36.44;22.89;21.97;24.66;24.71;21.41;23.49;21.7;26.37;25.69;25.69;28.19;28.19;26.04;26.04;25.19;21.55;20.77;23.18;22.1;30.23;25.86;26.52;26.52;26.52;27.36;24.12;20.68;21.5;25.07;32.84;28.94;30.08;30.08;30.08;21.44;21.08;20.76;21.36;24.39;21.68;23.57;26.97;27.63;25.73;25.3;29.27;29.27;26.01;26.01;21.84;18.97;23.68;21.2;19.92;23.83;26.2;22.76;23.9;23.9;28.59;24.74;26.38;25.05;23.89;23.27;21.94;25.46;23.01;29.69;31.66;27.92;27.92;26.33;30.55;30.55;30.55;27.61;27.61;27.61;25.21;28.29;27.27;25.5;28.02;29.48;28.83;30.59;30.25;33.95;33.62;35.37;35.37;34.6;34.6;34.6;36.7;36.7;36.7;24.93;26.51;28.79;25.7;25.13;23.78;24.32;29.32;29.91;31.82;30.16;30.16;28.53;29.18;29.18;29.18;35.18;35.18;35.18;23.93;21.88;22.96;24.47;27.22;19.41;24.31;28.72;26.25;32.67;23.3;23.3;23.3;29.17;29.17;29.17;21.01;26.41;23.47;23.69;27.54;24.84;25.22;31.69;33.05;33.05;29.81;24.18;23.21;27.59;24.64;22.15;24.6;27.27;24.54;29.02;27.86;26.58;29.53;29.53;32.72;32.72;32.72;29.45;29.45;29.45;26.11;30.22;31.14;29.92;32.27;33.18;32.58;35.34;42.05;39.13;31.33;36.27;38.72;38.72;42.4;50.46;46.95;28.92;28.92;27.74;30.61;24.58;27.63;29.54;26.24;21.99;27.75;26.19;34.7;34.7;29.5;29.5;35.45;31.49;26.39;33.3;31.43;29.17;26.79;33.34;30.25;27.26;30.23;33.45;34.87;30.29;30.82;29.1;35.01;32.15;32.72;32.72;36.28;36.28;40.14;40.14;41.85;36.98;36.98;34.92;34.92;45.14;42.25;44.05;46.43;38.74;41.56;39.2;43.08;38.34;42.97;37.72;37.2;54.16;50.7;46.49;46.49;47.04;51.7;46.01;51.57;44.64;43.36;51.11;57.6;56.17;56.93;63.97;86.8;108.24;82.68;69.25;75.51;52.03;61.33;68.31;68.31;76.77;76.77;104.16;104.16;129.88;83.1;83.1;90.61;90.61;40.23;42.65;42.96;42.78;48.16;52.97;54.82;47.09;40.13;43.68;40.1;47.81;49.47;49.89;59.08;45.52;49.91;40.39;48.28;51.55;51.33;56.51;48.16;48.12;57.37;59.36;59.87;70.9;59.9;48.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13;12;18 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;18 12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12;11;18 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR9_A:TYR.8-.;6SR9_A:THR.9-.;6SR9_A:ALA.10-.;6SR9_A:LYS.11-.;6SR9_A:ILE.12-.;6SR9_A:CYS.13-.;6SR9_A:PRO.14-.;6SR9_A:PHE.15-.;6SR9_A:ALA.16-.;6SR9_A:GLN.17-.;6SR9_A:ARG.18-.;6SR9_A:VAL.19-.;6SR9_A:ILE.37-.;6SR9_A:ASP.38-.;6SR9_A:LEU.39-.;6SR9_A:GLN.40-.;6SR9_A:ASN.41-.;6SR9_A:LYS.42-.;6SR9_A:TYR.46-.;6SR9_A:ASN.51-.;6SR9_A:ALA.53-.;6SR9_A:SER.54-.;6SR9_A:LYS.55-.;6SR9_A:VAL.56-.;6SR9_A:PRO.57-.;6SR9_A:ALA.58-.;6SR9_A:ALA.79-.;6SR9_A:GLU.80-.;6SR9_A:SER.81-.;6SR9_A:LEU.82-.;6SR9_A:ILE.83-.;6SR9_A:LEU.84-.;6SR9_A:VAL.85-.;6SR9_A:SER.116-.;6SR9_A:ILE.120-.;6SR9_A:HIS.124-.;6SR9_A:PHE.167-.;6SR9_A:ARG.170-.;6SR9_A:TYR.230-.;6SR9_A:ARG.233-.;6SR9_D:EZE..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 24.23;24.31;25.21;24.68;24.13;26.55;23.18;28.96;26.26;24.78;27.79;31.31;26.79;30.26;33.52;29.25;34.57;43.65;44.65;45.44;29.08;29.08;29.17;31.86;31.86;27.81;27.81;29.74;33.35;36.31;36.31;35.1;41.49;41.49 24.23000144958496;24.309999465942383;25.21000099182129;24.68000030517578;24.130001068115234;26.549999237060547;23.18000030517578;28.959999084472656;26.260000228881836;24.780000686645508;27.790000915527344;31.309999465942383;26.790000915527344;30.260000228881836;33.52000045776367;29.25;34.56999969482422;43.64999771118164;44.64999771118164;45.44000244140625;29.079999923706055;29.079999923706055;29.170000076293945;31.85999870300293;31.85999870300293;27.809999465942383;27.809999465942383;29.740001678466797;33.349998474121094;36.30999755859375;36.30999755859375;35.099998474121094;41.4900016784668;41.4900016784668 27.715001106262207;27.809999465942383;27.409998893737793;27.35999870300293;27.040000915527344;28.270000457763672;29.079999923706055;30.110000610351562;31.100000381469727;31.309999465942383;33.43499946594238;34.099998474121094;33.540000915527344;33.43499946594238;32.17499923706055;36.15999984741211;36.27000045776367;36.44000244140625;37.06999969482422;36.30999755859375;27.64000129699707;27.809999465942383;27.635001182556152;28.190000534057617;28.59000015258789;28.949999809265137;28.31999969482422;30.73000144958496;33.92000198364258;34.92000198364258;32.82999801635742;36.44000244140625;36.415000915527344;35.04999923706055 False 34.0 20.0 0.0 0.3552441596984863 1.0961756706237793 1.84 0.24 0.2 2.16 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 1.71 7551.0 1.0792526390374075 41.67541785272379 38.380001068115234 1.845 1.845 ? 6SR9 True 0.0399999999999999 False True 6SR9_GSH_C 6sr9 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.845 6sr9__1__2.A__2.C_2.D 6sr9 1 holo 41 24 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.C;2.D A;A 2;3 6sr9__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -10.540899999999999;-10.204;8.63515 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 24 16 2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_80_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_15_type:hydrophobic_contacts;2.A_15_type:hydrophobic_contacts;2.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.A;2.A A;A 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.F;2.D;2.F A;A;A 4;3;4 2.A_18_16;2.A_82_80;2.A_15_13;2.A_80_78;2.A_81_79;2.A_55_53;2.A_42_40;2.A_56_54 1.A_113_111;1.A_117_115;2.A_10_8;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_16_14;2.A_18_16;2.A_39_37;2.A_42_40;2.A_46_44;2.A_51_49;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_57_55;2.A_79_77;2.A_80_78;2.A_81_79;2.A_82_80;2.A_84_82;2.A_167_165 14.0 2.02 12.0 1.32 15.0 ['C3,CA3,N3,C2'] ['348'] ['45.41'] ['21.79'] ['0.15'] ['4.89'] ['149.95'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '5.42'] ['1.42', '1.45'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.17'] ['3.25'] ['117.85'] Some GSH -1004167 16 6SR9__E__GSH 0.971 0.127 30.64 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.113;0.099;0.134;0.091;0.078;0.112;0.108;0.091;0.137;0.104;0.103;0.128;0.141;0.115;0.126;0.098;0.094;0.107;0.118;0.119;0.109;0.099;0.083;0.103;0.119;0.095;0.091;0.084;0.073;0.098;0.122;0.094;0.138;0.105;0.124;0.116;0.152;0.169;0.15;0.167;0.128;0.129;0.143;0.124;0.127;0.147;0.107;0.11;0.107 0.183;-0.055;-0.176;-0.324;-0.557;-0.414;-0.47;-0.445;0.782;0.025;-0.049;0.53;-0.074;0.068;0.847;-0.137;-0.258;0.102;-0.163;-0.195;0.018;-0.297;-0.573;-0.206;-0.148;-0.326;-0.802;-0.433;-0.591;-0.276;0.407;-0.271;-0.118;-0.071;0.35;0.285;1.018;0.391;0.733;1.226;0.365;0.376;0.773;0.267;0.342;0.654;0.044;-0.334;0.094 0.959;0.981;0.959;0.941;0.962;0.925;0.914;0.954;0.866;0.949;0.976;0.938;0.923;0.96;0.978;0.98;0.959;0.978;0.946;0.954;0.977;0.939;0.958;0.96;0.929;0.949;0.931;0.955;0.974;0.974;0.978;0.94;0.946;0.96;0.971;0.972;0.975;0.975;0.978;0.952;0.966;0.958;0.973;0.952;0.957;0.922;0.943;0.959;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.69;33.56;37.66;33.51;29.53;35.07;34.09;30.63;35.44;37.56;34.0;38.03;40.27;35.43;35.43;40.91;36.76;42.53;45.07;40.8;33.21;35.51;34.13;41.1;39.85;42.61;42.61;30.82;35.09;34.22;34.97;38.26;42.02;47.77;60.11;53.49;36.99;42.11;45.91;45.91;50.43;50.43;57.33;57.33;72.13;72.13;64.19;64.19;64.19;32.66;33.96;34.01;39.19;42.59;37.6;39.19;40.76;51.1;51.1;45.12;36.64;40.68;34.72;32.96;31.07;35.69;43.97;48.81;37.28;37.28;42.83;39.3;36.89;36.07;33.83;31.69;38.13;37.52;40.1;41.43;47.17;44.27;38.03;38.03;45.76;45.76;35.05;37.05;36.08;32.32;33.32;32.8;36.12;38.53;40.51;42.06;44.46;39.98;39.98;39.35;39.35;36.93;32.76;31.81;36.7;39.38;40.55;39.61;45.26;44.32;39.31;47.25;47.25;37.46;45.83;45.33;43.23;38.47;40.92;47.44;41.15;49.1;44.93;42.46;37.74;44.95;54.99;46.16;46.16;56.93;49.38;58.92;53.92;45.29;30.46;30.35;28.92;26.98;27.82;27.31;30.0;32.33;29.66;35.12;32.74;30.27;36.56;36.42;33.38;33.38;36.0;38.8;35.59;42.15;36.33;28.08;28.97;31.31;30.28;29.83;30.81;30.47;33.69;34.77;35.79;36.97;36.56;36.56;36.56;37.89;35.27;33.49;36.41;33.74;45.47;42.32;40.49;40.49;40.49;37.64;35.6;38.97;39.04;43.72;44.49;50.08;45.28;49.92;45.16;42.72;52.47;52.47;53.38;53.38;60.09;60.09;54.33;54.33;59.91;59.91;59.91;35.87;37.92;33.05;32.72;36.68;36.84;40.11;45.29;43.04;45.5;44.02;44.21;44.21;48.14;48.14;48.14;54.34;54.34;54.34;34.7;31.61;31.93;28.2;33.04;32.34;41.64;37.93;39.64;39.64;30.32;26.8;29.38;29.53;28.16;32.05;33.66;32.16;33.79;33.79;38.46;38.46;40.4;40.4;28.24;29.69;28.19;27.42;25.22;31.42;29.79;32.86;29.83;30.43;26.08;33.89;35.63;30.26;30.26;35.75;39.43;35.8;36.52;31.29;30.0;29.28;27.6;29.23;32.95;36.01;35.14;39.54;39.54;39.54;30.86;35.9;33.67;34.86;34.4;34.71;36.57;36.49;41.72;37.04;43.08;41.28;41.28;41.65;41.65;50.06;50.06;29.13;30.49;28.66;27.3;25.51;27.59;27.15;26.68;27.25;22.67;31.58;34.96;36.59;30.61;30.61;33.11;33.11;32.58;32.58;32.01;27.2;27.2;37.9;37.9;26.58;27.92;34.15;30.05;28.14;33.27;29.82;31.9;33.5;33.76;39.92;39.92;39.92;35.78;35.78;35.78;37.81;35.46;34.77;31.16;32.95;33.86;34.94;30.7;45.38;42.55;39.54;40.63;40.63;41.93;41.93;41.93;36.84;36.84;36.84;35.14;38.3;34.05;35.22;37.71;39.2;39.3;40.68;42.17;45.96;45.25;45.25;36.27;33.77;35.43;32.32;33.08;28.3;31.53;30.18;43.52;40.53;39.69;39.69;33.96;37.83;37.83;37.83;36.22;36.22;36.22;36.59;38.98;37.62;33.63;46.49;55.76;48.57;57.12;55.67;43.91;46.77;55.78;55.78;66.92;66.92;66.81;66.81;37.05;41.25;37.45;39.76;44.64;42.0;47.01;47.7;44.46;49.5;53.57;53.57;57.24;57.24;36.75;35.49;37.76;37.71;34.45;34.5;35.02;32.61;32.82;44.11;42.59;41.34;41.34;41.4;41.4;42.03;42.03;39.13;39.13;39.39;39.39;39.39;33.28;34.47;30.69;31.05;29.82;28.59;26.39;28.36;33.16;29.41;29.07;30.92;39.94;41.36;35.79;35.79;31.67;34.03;39.8;35.29;37.1;26.13;29.0;32.24;33.25;31.58;31.35;34.8;37.9;37.9;37.9;28.92;29.8;29.3;28.7;27.73;26.46;30.24;27.35;34.7;35.76;33.28;33.28;32.82;32.82;30.76;31.18;27.61;29.74;31.27;36.91;37.42;37.52;37.52;37.52;25.47;26.99;32.01;31.68;29.77;30.97;30.56;32.39;35.73;35.73;37.16;28.68;31.32;27.26;27.21;31.52;29.99;33.78;37.09;41.94;34.42;37.58;37.82;37.82;35.99;35.99;40.53;40.53;44.5;44.5;50.33;50.33;50.33;28.44;29.26;26.83;27.75;27.9;29.42;30.54;34.13;35.11;33.49;35.3;35.3;35.3;36.65;36.65;36.65;25.18;23.51;23.42;25.42;26.52;28.53;25.11;28.21;31.83;31.83;34.24;34.24;30.13;30.13;23.39;24.88;26.69;26.1;25.63;28.07;29.85;30.75;30.75;30.75;26.72;24.07;25.18;25.51;31.2;32.07;28.89;37.43;37.43;37.43;25.56;26.21;23.48;23.63;31.55;27.9;25.15;26.27;30.62;30.67;31.45;37.86;37.86;33.48;33.48;23.81;28.6;24.64;24.44;23.79;22.58;28.58;34.32;28.55;28.55;27.09;24.45;26.14;25.55;24.96;26.93;29.09;25.09;25.86;29.34;31.36;32.31;32.31;34.9;30.11;30.11;30.11;31.03;31.03;31.03;25.96;29.86;24.19;22.7;27.86;29.06;30.61;34.29;31.15;35.84;33.43;34.87;34.87;36.73;36.73;36.73;41.15;41.15;41.15;26.53;29.47;27.15;26.62;27.84;23.57;27.55;28.27;31.84;35.37;33.41;33.41;28.28;33.07;33.07;33.07;33.93;33.93;33.93;22.74;25.92;26.58;26.89;26.81;27.97;26.17;27.29;31.11;32.17;33.57;33.57;33.57;31.4;31.4;31.4;32.09;31.46;31.15;31.56;32.17;30.44;38.51;37.75;38.61;38.61;36.53;34.15;34.87;37.85;35.21;35.43;35.02;37.16;32.96;40.98;41.84;42.52;42.03;42.03;44.59;44.59;44.59;39.56;39.56;39.56;42.35;41.5;47.26;46.22;44.1;52.26;55.05;50.4;50.06;51.71;50.82;49.8;52.92;52.92;60.48;60.08;62.05;32.33;32.8;37.74;36.88;27.46;31.23;32.39;34.22;29.93;29.64;35.24;38.8;39.36;32.95;32.95;38.87;41.06;35.92;35.56;42.28;39.7;38.77;41.97;38.42;35.65;41.17;33.58;34.38;32.13;33.52;34.39;47.64;46.53;42.78;42.78;49.4;49.4;40.3;40.3;41.25;40.22;40.22;41.27;41.27;50.48;55.01;51.6;47.51;49.75;46.92;47.18;51.09;43.75;45.62;42.26;41.98;60.58;66.02;59.71;59.71;56.62;61.31;52.51;54.74;50.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;10;7;7;10;10;9;13;13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;6;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR9_A:PHE.126-.;6SR9_A:GLY.129-.;6SR9_A:LYS.130-.;6SR9_A:SER.131-.;6SR9_A:SER.132-.;6SR9_A:GLU.133-.;6SR9_A:GLU.134-.;6SR9_A:ASP.135-.;6SR9_A:TYR.182-.;6SR9_B:TYR.8-.;6SR9_B:THR.9-.;6SR9_B:ALA.10-.;6SR9_B:LYS.11-.;6SR9_B:ILE.12-.;6SR9_B:CYS.13-.;6SR9_B:PRO.14-.;6SR9_B:PHE.15-.;6SR9_B:ALA.16-.;6SR9_B:GLN.17-.;6SR9_B:ARG.18-.;6SR9_B:VAL.19-.;6SR9_B:ILE.37-.;6SR9_B:ASP.38-.;6SR9_B:LEU.39-.;6SR9_B:GLN.40-.;6SR9_B:ASN.41-.;6SR9_B:LYS.42-.;6SR9_B:TYR.46-.;6SR9_B:ALA.47-.;6SR9_B:ASN.51-.;6SR9_B:ALA.53-.;6SR9_B:SER.54-.;6SR9_B:LYS.55-.;6SR9_B:VAL.56-.;6SR9_B:PRO.57-.;6SR9_B:ALA.58-.;6SR9_B:ALA.79-.;6SR9_B:GLU.80-.;6SR9_B:SER.81-.;6SR9_B:LEU.82-.;6SR9_B:ILE.83-.;6SR9_B:LEU.84-.;6SR9_B:VAL.85-.;6SR9_B:SER.116-.;6SR9_B:ILE.120-.;6SR9_B:HIS.124-.;6SR9_B:PHE.167-.;6SR9_B:ARG.170-.;6SR9_B:TYR.230-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 34.0 20.0 0.0 False 23.25;29.71;30.51;26.09;30.14;29.65;29.1;29.37;29.89;31.39;29.76;31.53;32.17;28.93;37.92;32.47;28.39;32.45;33.73;36.31;27.9;27.9;35.65;35.59;35.59;34.92;34.92;37.67;35.71;34.72;34.72;38.96;34.07;34.07 23.25;29.71000099182129;30.510000228881836;26.09000015258789;30.14000129699707;29.649999618530273;29.100000381469727;29.369998931884766;29.889999389648438;31.389999389648438;29.760000228881836;31.530000686645508;32.16999816894531;28.93000030517578;37.92000198364258;32.470001220703125;28.389999389648438;32.45000076293945;33.72999954223633;36.30999755859375;27.899999618530273;27.899999618530273;35.64999771118164;35.59000015258789;35.59000015258789;34.92000198364258;34.92000198364258;37.66999816894531;35.709999084472656;34.720001220703125;34.720001220703125;38.96000289916992;34.06999969482422;34.06999969482422 30.200000762939453;30.43000030517578;30.260000228881836;30.260000228881836;30.260000228881836;31.290000915527344;31.755000114440918;32.0099983215332;32.45000076293945;33.28500175476074;33.88999938964844;34.82000160217285;34.71000099182129;35.1099967956543;34.310001373291016;35.689998626708984;35.72999954223633;36.220001220703125;36.90999984741211;36.220001220703125;30.260000228881836;30.260000228881836;30.260000228881836;31.30500030517578;30.645000457763672;31.44999885559082;31.354999542236328;32.86000061035156;34.560001373291016;34.92000198364258;35.29999923706055;35.86000061035156;36.28999900817871;35.295000076293945 False 34.0 20.0 0.0 0.4223878383636474 1.0961756706237793 1.84 0.24 0.2 2.16 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 1.71 7551.0 1.0792526390374075 41.67541785272379 38.380001068115234 1.845 1.845 ? 6SR9 True 0.0399999999999999 False True 6SR9_GSH_E 6sr9 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.845 6sr9__2__1.B__1.E 6sr9 2 artifact 23 14 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.E B 2 6sr9__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 12.143450000000001;10.61505;17.908250000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 23 14 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_15_type:hydrophobic_contacts;1.B_15_type:hydrophobic_contacts;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.G;1.G B;B 4;4 1.B_81_79;1.B_80_78;1.B_15_13;1.B_82_80;1.B_55_53;1.B_56_54;1.B_42_40;1.B_18_16 1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_39_37;1.B_42_40;1.B_46_44;1.B_51_49;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_57_55;1.B_79_77;1.B_80_78;1.B_81_79;1.B_82_80;1.B_84_82;1.B_167_165;2.B_113_111 14.0 2.16 12.0 1.55 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['63.92', '37.99'] ['34.66', '14.58'] ['1.06', '1.77'] ['2.72', '3.74'] ['153.73', '134.69'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.90', '4.79'] ['1.44', '1.44'] ['CG1,CB1,CA1', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['29', '1899', '34', '85'] ['113.84', '122.95', '111.28', '109.76'] ['2.33', '1.69', '1.43', '2.06'] ['0.81', '0.01', '1.30', '0.65'] ['-2.11', '-2.01', '3.03', '-2.06'] ['108.92', '119.56', '115.61', '105.51'] Pass GSH -1004168 17 6SR9__E__GSH 0.971 0.127 30.64 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.113;0.099;0.134;0.091;0.078;0.112;0.108;0.091;0.137;0.104;0.103;0.128;0.141;0.115;0.126;0.098;0.094;0.107;0.118;0.119;0.109;0.099;0.083;0.103;0.119;0.095;0.091;0.084;0.073;0.098;0.122;0.094;0.138;0.105;0.124;0.116;0.152;0.169;0.15;0.167;0.128;0.129;0.143;0.124;0.127;0.147;0.107;0.11;0.107 0.183;-0.055;-0.176;-0.324;-0.557;-0.414;-0.47;-0.445;0.782;0.025;-0.049;0.53;-0.074;0.068;0.847;-0.137;-0.258;0.102;-0.163;-0.195;0.018;-0.297;-0.573;-0.206;-0.148;-0.326;-0.802;-0.433;-0.591;-0.276;0.407;-0.271;-0.118;-0.071;0.35;0.285;1.018;0.391;0.733;1.226;0.365;0.376;0.773;0.267;0.342;0.654;0.044;-0.334;0.094 0.959;0.981;0.959;0.941;0.962;0.925;0.914;0.954;0.866;0.949;0.976;0.938;0.923;0.96;0.978;0.98;0.959;0.978;0.946;0.954;0.977;0.939;0.958;0.96;0.929;0.949;0.931;0.955;0.974;0.974;0.978;0.94;0.946;0.96;0.971;0.972;0.975;0.975;0.978;0.952;0.966;0.958;0.973;0.952;0.957;0.922;0.943;0.959;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.69;33.56;37.66;33.51;29.53;35.07;34.09;30.63;35.44;37.56;34.0;38.03;40.27;35.43;35.43;40.91;36.76;42.53;45.07;40.8;33.21;35.51;34.13;41.1;39.85;42.61;42.61;30.82;35.09;34.22;34.97;38.26;42.02;47.77;60.11;53.49;36.99;42.11;45.91;45.91;50.43;50.43;57.33;57.33;72.13;72.13;64.19;64.19;64.19;32.66;33.96;34.01;39.19;42.59;37.6;39.19;40.76;51.1;51.1;45.12;36.64;40.68;34.72;32.96;31.07;35.69;43.97;48.81;37.28;37.28;42.83;39.3;36.89;36.07;33.83;31.69;38.13;37.52;40.1;41.43;47.17;44.27;38.03;38.03;45.76;45.76;35.05;37.05;36.08;32.32;33.32;32.8;36.12;38.53;40.51;42.06;44.46;39.98;39.98;39.35;39.35;36.93;32.76;31.81;36.7;39.38;40.55;39.61;45.26;44.32;39.31;47.25;47.25;37.46;45.83;45.33;43.23;38.47;40.92;47.44;41.15;49.1;44.93;42.46;37.74;44.95;54.99;46.16;46.16;56.93;49.38;58.92;53.92;45.29;30.46;30.35;28.92;26.98;27.82;27.31;30.0;32.33;29.66;35.12;32.74;30.27;36.56;36.42;33.38;33.38;36.0;38.8;35.59;42.15;36.33;28.08;28.97;31.31;30.28;29.83;30.81;30.47;33.69;34.77;35.79;36.97;36.56;36.56;36.56;37.89;35.27;33.49;36.41;33.74;45.47;42.32;40.49;40.49;40.49;37.64;35.6;38.97;39.04;43.72;44.49;50.08;45.28;49.92;45.16;42.72;52.47;52.47;53.38;53.38;60.09;60.09;54.33;54.33;59.91;59.91;59.91;35.87;37.92;33.05;32.72;36.68;36.84;40.11;45.29;43.04;45.5;44.02;44.21;44.21;48.14;48.14;48.14;54.34;54.34;54.34;34.7;31.61;31.93;28.2;33.04;32.34;41.64;37.93;39.64;39.64;30.32;26.8;29.38;29.53;28.16;32.05;33.66;32.16;33.79;33.79;38.46;38.46;40.4;40.4;28.24;29.69;28.19;27.42;25.22;31.42;29.79;32.86;29.83;30.43;26.08;33.89;35.63;30.26;30.26;35.75;39.43;35.8;36.52;31.29;30.0;29.28;27.6;29.23;32.95;36.01;35.14;39.54;39.54;39.54;30.86;35.9;33.67;34.86;34.4;34.71;36.57;36.49;41.72;37.04;43.08;41.28;41.28;41.65;41.65;50.06;50.06;29.13;30.49;28.66;27.3;25.51;27.59;27.15;26.68;27.25;22.67;31.58;34.96;36.59;30.61;30.61;33.11;33.11;32.58;32.58;32.01;27.2;27.2;37.9;37.9;26.58;27.92;34.15;30.05;28.14;33.27;29.82;31.9;33.5;33.76;39.92;39.92;39.92;35.78;35.78;35.78;37.81;35.46;34.77;31.16;32.95;33.86;34.94;30.7;45.38;42.55;39.54;40.63;40.63;41.93;41.93;41.93;36.84;36.84;36.84;35.14;38.3;34.05;35.22;37.71;39.2;39.3;40.68;42.17;45.96;45.25;45.25;36.27;33.77;35.43;32.32;33.08;28.3;31.53;30.18;43.52;40.53;39.69;39.69;33.96;37.83;37.83;37.83;36.22;36.22;36.22;36.59;38.98;37.62;33.63;46.49;55.76;48.57;57.12;55.67;43.91;46.77;55.78;55.78;66.92;66.92;66.81;66.81;37.05;41.25;37.45;39.76;44.64;42.0;47.01;47.7;44.46;49.5;53.57;53.57;57.24;57.24;36.75;35.49;37.76;37.71;34.45;34.5;35.02;32.61;32.82;44.11;42.59;41.34;41.34;41.4;41.4;42.03;42.03;39.13;39.13;39.39;39.39;39.39;33.28;34.47;30.69;31.05;29.82;28.59;26.39;28.36;33.16;29.41;29.07;30.92;39.94;41.36;35.79;35.79;31.67;34.03;39.8;35.29;37.1;26.13;29.0;32.24;33.25;31.58;31.35;34.8;37.9;37.9;37.9;28.92;29.8;29.3;28.7;27.73;26.46;30.24;27.35;34.7;35.76;33.28;33.28;32.82;32.82;30.76;31.18;27.61;29.74;31.27;36.91;37.42;37.52;37.52;37.52;25.47;26.99;32.01;31.68;29.77;30.97;30.56;32.39;35.73;35.73;37.16;28.68;31.32;27.26;27.21;31.52;29.99;33.78;37.09;41.94;34.42;37.58;37.82;37.82;35.99;35.99;40.53;40.53;44.5;44.5;50.33;50.33;50.33;28.44;29.26;26.83;27.75;27.9;29.42;30.54;34.13;35.11;33.49;35.3;35.3;35.3;36.65;36.65;36.65;25.18;23.51;23.42;25.42;26.52;28.53;25.11;28.21;31.83;31.83;34.24;34.24;30.13;30.13;23.39;24.88;26.69;26.1;25.63;28.07;29.85;30.75;30.75;30.75;26.72;24.07;25.18;25.51;31.2;32.07;28.89;37.43;37.43;37.43;25.56;26.21;23.48;23.63;31.55;27.9;25.15;26.27;30.62;30.67;31.45;37.86;37.86;33.48;33.48;23.81;28.6;24.64;24.44;23.79;22.58;28.58;34.32;28.55;28.55;27.09;24.45;26.14;25.55;24.96;26.93;29.09;25.09;25.86;29.34;31.36;32.31;32.31;34.9;30.11;30.11;30.11;31.03;31.03;31.03;25.96;29.86;24.19;22.7;27.86;29.06;30.61;34.29;31.15;35.84;33.43;34.87;34.87;36.73;36.73;36.73;41.15;41.15;41.15;26.53;29.47;27.15;26.62;27.84;23.57;27.55;28.27;31.84;35.37;33.41;33.41;28.28;33.07;33.07;33.07;33.93;33.93;33.93;22.74;25.92;26.58;26.89;26.81;27.97;26.17;27.29;31.11;32.17;33.57;33.57;33.57;31.4;31.4;31.4;32.09;31.46;31.15;31.56;32.17;30.44;38.51;37.75;38.61;38.61;36.53;34.15;34.87;37.85;35.21;35.43;35.02;37.16;32.96;40.98;41.84;42.52;42.03;42.03;44.59;44.59;44.59;39.56;39.56;39.56;42.35;41.5;47.26;46.22;44.1;52.26;55.05;50.4;50.06;51.71;50.82;49.8;52.92;52.92;60.48;60.08;62.05;32.33;32.8;37.74;36.88;27.46;31.23;32.39;34.22;29.93;29.64;35.24;38.8;39.36;32.95;32.95;38.87;41.06;35.92;35.56;42.28;39.7;38.77;41.97;38.42;35.65;41.17;33.58;34.38;32.13;33.52;34.39;47.64;46.53;42.78;42.78;49.4;49.4;40.3;40.3;41.25;40.22;40.22;41.27;41.27;50.48;55.01;51.6;47.51;49.75;46.92;47.18;51.09;43.75;45.62;42.26;41.98;60.58;66.02;59.71;59.71;56.62;61.31;52.51;54.74;50.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;10;7;7;10;10;9;13;13;8;6;10;9;7;8;12;6;10;12;8;9;9;9;10;9;10;13;6;9;6;7;10;8;8;6;6;10;7;9;9;9;8;7;9;11;12;12;13 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 11;4;9;6;6;9;9;8;12;12;7;5;9;8;6;7;11;5;9;11;7;8;8;8;9;8;9;12;5;8;5;6;9;7;7;5;5;9;6;8;8;8;7;6;8;10;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SR9_A:PHE.126-.;6SR9_A:GLY.129-.;6SR9_A:LYS.130-.;6SR9_A:SER.131-.;6SR9_A:SER.132-.;6SR9_A:GLU.133-.;6SR9_A:GLU.134-.;6SR9_A:ASP.135-.;6SR9_A:TYR.182-.;6SR9_B:TYR.8-.;6SR9_B:THR.9-.;6SR9_B:ALA.10-.;6SR9_B:LYS.11-.;6SR9_B:ILE.12-.;6SR9_B:CYS.13-.;6SR9_B:PRO.14-.;6SR9_B:PHE.15-.;6SR9_B:ALA.16-.;6SR9_B:GLN.17-.;6SR9_B:ARG.18-.;6SR9_B:VAL.19-.;6SR9_B:ILE.37-.;6SR9_B:ASP.38-.;6SR9_B:LEU.39-.;6SR9_B:GLN.40-.;6SR9_B:ASN.41-.;6SR9_B:LYS.42-.;6SR9_B:TYR.46-.;6SR9_B:ALA.47-.;6SR9_B:ASN.51-.;6SR9_B:ALA.53-.;6SR9_B:SER.54-.;6SR9_B:LYS.55-.;6SR9_B:VAL.56-.;6SR9_B:PRO.57-.;6SR9_B:ALA.58-.;6SR9_B:ALA.79-.;6SR9_B:GLU.80-.;6SR9_B:SER.81-.;6SR9_B:LEU.82-.;6SR9_B:ILE.83-.;6SR9_B:LEU.84-.;6SR9_B:VAL.85-.;6SR9_B:SER.116-.;6SR9_B:ILE.120-.;6SR9_B:HIS.124-.;6SR9_B:PHE.167-.;6SR9_B:ARG.170-.;6SR9_B:TYR.230-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 34.0 20.0 0.0 False 23.25;29.71;30.51;26.09;30.14;29.65;29.1;29.37;29.89;31.39;29.76;31.53;32.17;28.93;37.92;32.47;28.39;32.45;33.73;36.31;27.9;27.9;35.65;35.59;35.59;34.92;34.92;37.67;35.71;34.72;34.72;38.96;34.07;34.07 23.25;29.71000099182129;30.510000228881836;26.09000015258789;30.14000129699707;29.649999618530273;29.100000381469727;29.369998931884766;29.889999389648438;31.389999389648438;29.760000228881836;31.530000686645508;32.16999816894531;28.93000030517578;37.92000198364258;32.470001220703125;28.389999389648438;32.45000076293945;33.72999954223633;36.30999755859375;27.899999618530273;27.899999618530273;35.64999771118164;35.59000015258789;35.59000015258789;34.92000198364258;34.92000198364258;37.66999816894531;35.709999084472656;34.720001220703125;34.720001220703125;38.96000289916992;34.06999969482422;34.06999969482422 30.200000762939453;30.43000030517578;30.260000228881836;30.260000228881836;30.260000228881836;31.290000915527344;31.755000114440918;32.0099983215332;32.45000076293945;33.28500175476074;33.88999938964844;34.82000160217285;34.71000099182129;35.1099967956543;34.310001373291016;35.689998626708984;35.72999954223633;36.220001220703125;36.90999984741211;36.220001220703125;30.260000228881836;30.260000228881836;30.260000228881836;31.30500030517578;30.645000457763672;31.44999885559082;31.354999542236328;32.86000061035156;34.560001373291016;34.92000198364258;35.29999923706055;35.86000061035156;36.28999900817871;35.295000076293945 False 34.0 20.0 0.0 0.4223878383636474 1.0961756706237793 1.84 0.24 0.2 2.16 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.43 1.71 7551.0 1.0792526390374075 41.67541785272379 38.380001068115234 1.845 1.845 ? 6SR9 True 0.0399999999999999 False True 6SR9_GSH_E 6sr9 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.845 6sr9__2__2.B__2.E 6sr9 2 artifact 23 14 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.E B 2 6sr9__2__2.E 2 E GSH SMALLMOLECULE cofactor 11 27.238550000000004;10.61505;40.67875 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 23 14 2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.B_81_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;2.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_15_type:hydrophobic_contacts;2.B_15_type:hydrophobic_contacts;2.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 1.B;2.B B;B 1;1 245;245 Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5;Pfam__PF13409,Pfam__PF13410,UniProt__R7S7J5 2.G;1.G B;B 4;4 2.B_18_16;2.B_82_80;2.B_15_13;2.B_80_78;2.B_81_79;2.B_55_53;2.B_42_40;2.B_56_54 1.B_113_111;2.B_10_8;2.B_12_10;2.B_13_11;2.B_14_12;2.B_15_13;2.B_16_14;2.B_18_16;2.B_39_37;2.B_42_40;2.B_46_44;2.B_51_49;2.B_53_51;2.B_54_52;2.B_55_53;2.B_56_54;2.B_57_55;2.B_79_77;2.B_80_78;2.B_81_79;2.B_82_80;2.B_84_82;2.B_167_165 14.0 2.16 12.0 1.55 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['63.92', '37.99'] ['34.66', '14.58'] ['1.06', '1.77'] ['2.72', '3.74'] ['153.73', '134.69'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.90', '4.79'] ['1.44', '1.44'] ['CG1,CB1,CA1', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['29', '1899', '34', '85'] ['113.84', '122.95', '111.28', '109.76'] ['2.33', '1.69', '1.43', '2.06'] ['0.81', '0.01', '1.30', '0.65'] ['-2.11', '-2.01', '3.03', '-2.06'] ['108.92', '119.56', '115.61', '105.51'] Pass GSH -1004480 122 6FZE__C__GSH 0.876 0.299 64.15 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.106;0.111;0.107;0.197;0.114;0.15;0.098;0.114;0.137;0.131;0.117;0.134;0.117;0.126;0.113;0.16;0.129;0.139;0.133;0.12;0.103;0.123;0.127;0.172;0.151;0.133;0.124;0.124;0.118;0.103 -0.733;-0.43;-0.452;1.075;-0.485;0.063;-0.928;-0.344;-0.088;-0.039;-0.655;-0.043;-0.299;-0.451;-0.854;0.457;-0.311;-0.127;-0.062;-0.144;-0.545;-0.251;0.181;0.452;0.094;0.066;-0.555;-0.176;-0.293;-0.526 0.905;0.966;0.942;0.903;0.98;0.917;0.962;0.974;0.948;0.961;0.973;0.951;0.979;0.941;0.953;0.968;0.95;0.967;0.972;0.987;0.979;0.971;0.984;0.92;0.966;0.984;0.968;0.977;0.965;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.3;28.4;28.77;30.74;28.76;29.08;28.65;29.32;29.37;31.46;30.74;34.31;33.65;34.85;38.44;39.47;34.57;36.65;36.47;38.24;30.89;30.86;33.23;34.16;28.61;31.64;31.81;30.15;33.63;31.44;30.5;32.13;31.78;31.07;34.86;39.64;48.38;59.18;40.31;44.79;41.44;30.52;28.49;28.1;30.71;28.06;30.41;29.28;37.19;39.82;36.74;36.76;41.11;46.3;44.95;60.34;33.48;33.46;32.24;26.71;33.31;35.69;35.01;35.43;34.27;32.77;32.69;29.79;29.52;29.27;29.42;30.29;27.95;25.37;26.0;24.6;25.7;30.18;33.34;36.15;34.53;26.84;24.36;24.71;26.91;24.11;23.27;24.8;23.69;25.26;21.67;23.92;23.5;24.58;25.06;25.84;25.84;27.88;27.39;28.66;31.14;30.82;32.97;30.23;23.69;22.96;22.41;22.77;23.49;23.88;24.02;23.48;23.55;25.61;22.94;21.57;21.8;23.58;26.42;20.55;23.68;21.29;32.38;33.18;31.59;30.1;33.94;38.59;40.0;39.01;44.55;31.01;33.37;30.19;31.28;33.64;35.23;36.26;36.2;36.7;25.82;30.93;29.54;28.8;34.51;35.65;36.48;26.85;26.75;24.04;25.3;25.16;28.17;28.84;26.96;24.47;23.6;22.4;19.05;26.02;26.25;25.22;28.67;23.06;25.02;24.11;27.08;23.88;22.53;24.09;24.32;22.28;24.08;23.36;24.82;24.23;23.61;23.08;22.27;25.12;24.68;21.3;26.55;30.91;27.16;23.9;21.98;22.18;23.35;22.12;21.83;22.79;22.18;22.57;22.13;24.37;22.07;23.36;24.49;24.79;23.4;26.25;28.83;29.64;30.07;27.94;32.62;36.68;35.34;44.34;27.45;27.72;26.87;26.9;30.46;38.34;42.89;39.07;28.0;26.98;23.86;21.54;24.09;24.48;22.37;21.62;27.69;32.33;38.71;40.01;47.09;50.67;53.5;22.45;23.97;23.48;23.14;27.04;24.34;30.11;31.62;31.98;32.41;30.57;32.64;31.48;33.42;29.32;34.27;32.4;32.98;30.85;30.17;30.44;29.65;29.1;33.23;34.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;15;8;8;9;12;7;9;13;12;12;8;10;10;8;9;9;12;5;8;12;7;9;9;5;12;8;13;7 8;12;14;7;7;8;11;6;8;12;11;11;7;9;9;7;8;8;11;4;7;11;6;8;8;4;11;7;12;6 8;12;14;7;7;8;11;6;8;12;11;11;7;9;9;7;8;8;11;4;7;11;6;8;8;4;11;7;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6FZE_A:ILE.53-.;6FZE_A:TYR.54-.;6FZE_A:TRP.55-.;6FZE_A:VAL.56-.;6FZE_A:VAL.62-.;6FZE_A:ASP.67-.;6FZE_A:ARG.68-.;6FZE_A:SER.69-.;6FZE_A:ASN.71-.;6FZE_A:TYR.72-.;6FZE_A:ARG.73-.;6FZE_A:PHE.75-.;6FZE_A:THR.76-.;6FZE_A:GLN.100-.;6FZE_A:LYS.101-.;6FZE_A:THR.102-.;6FZE_A:LEU.103-.;6FZE_A:LEU.104-.;6FZE_A:PHE.105-.;6FZE_A:GLY.106-.;6FZE_A:THR.107-.;6FZE_A:PHE.108-.;6FZE_A:CYS.109-.;6FZE_A:ASN.110-.;6FZE_A:LEU.111-.;6FZE_A:GLY.112-.;6FZE_A:ARG.113-.;6FZE_A:THR.114-.;6FZE_A:TYR.187-.;6FZE_A:SER.194-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 71.75;66.87;66.57;82.8;48.2;65.82;64.32;66.05;63.82;57.28;53.16;59.11;60.14;56.04;41.43;64.08;73.69;77.11;78.04;66.68 71.75;66.87000274658203;66.56999969482422;82.80000305175781;48.20000076293945;65.81999969482422;64.31999969482422;66.05000305175781;63.81999969482422;57.28000259399414;53.15999984741211;59.1099967956543;60.13999938964844;56.040000915527344;41.43000030517578;64.08000183105469;73.68999481201172;77.11000061035156;78.04000091552734;66.68000030517578 28.170000076293945;28.799999237060547;28.28499984741211;26.959999084472656;28.56999969482422;28.704999923706055;29.540000915527344;29.280000686645508;27.56999969482422;30.109999656677246;30.149999618530273;31.610000610351562;31.06999969482422;26.994999885559082;25.610000610351562;33.220001220703125;33.400001525878906;34.529998779296875;40.0099983215332;34.39999961853027 False 20.0 20.0 0.0 0.1626582145690918 0.4880383014678955 2.26 0.27 0.21 5.39 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 0.98 3402.0 1.835440940959104 38.413450958166734 35.040000915527344 2.26 2.26 3.9 6FZE True 0.06 False False 6FZE_GSH_C 6fze 2018-03-14 monomeric X-RAY DIFFRACTION PROTEIN BINDING 4.6 2.26 6fze__1__1.A__1.C 6fze 1 artifact 19 3 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.C A 2 6fze__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -2.0999;-11.6498;17.4579 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:F:SG2;CYS:B:SG;CYS:A:SG False True True 2 19 3 1.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrophobic_contacts 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.A A 1 210 Pfam__PF05714,UniProt__O50725 1.G A 4 1.A_106_104;1.A_72_70 1.A_53_51;1.A_55_53;1.A_62_60;1.A_68_66;1.A_71_69;1.A_72_70;1.A_75_73;1.A_101_99;1.A_102_100;1.A_103_101;1.A_104_102;1.A_105_103;1.A_106_104;1.A_107_105;1.A_108_106;1.A_109_107;1.A_110_108;1.A_111_109;1.A_113_111 14.0 0.67 12.0 2.9 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '257', '117', '116'] ['75.40', '54.36', '102.86', '43.78', '51.94'] ['44.45', '26.19', '34.37', '18.57', '12.66'] ['22.54', '14.03', '22.22', '22.88', '33.41'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-17.93', '-142.28', '23.86', '23.61', '-103.56'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['5.30', '7.61'] ['5.83', '8.99'] ['119.60', '124.30'] ['SG2', 'CB2', 'CB2', 'HB23', 'OE1', 'OE1', 'O11'] ['2.29', '2.49', '2.67', '1.91', '2.29', '2.67', '2.29'] ['0.90', '0.42', '0.42', '0.51', '0.90', '0.42', '0.51'] ['1', '26', '28', '8', '1', '28', '11'] Fail GSH -1004483 125 6FZE__F__GSH 0.857 0.254 63.47 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.163;0.145;0.181;0.134;0.107;0.112;0.136;0.119;0.13;0.134;0.125;0.1;0.127;0.138;0.135;0.128;0.121;0.116;0.15;0.113;0.1;0.112;0.118;0.117;0.158;0.095;0.133;0.104;0.106;0.136 -0.094;-0.176;0.053;-0.211;-0.508;-0.349;-0.071;-0.205;-0.184;-0.176;-0.54;-0.575;-0.242;0.098;-0.397;-0.157;-0.228;-0.316;0.076;-0.44;-0.467;-0.387;-0.345;-0.032;0.236;-0.937;0.066;-0.842;-0.492;nan 0.892;0.946;0.972;0.978;0.964;0.959;0.897;0.92;0.965;0.93;0.914;0.963;0.965;0.961;0.959;0.965;0.972;0.921;0.963;0.961;0.968;0.975;0.957;0.968;0.953;0.965;0.965;0.962;0.959;0.894 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.71;33.39;33.34;33.25;36.11;43.15;48.6;51.87;54.04;34.11;31.86;31.46;28.58;35.87;41.09;50.32;56.87;54.6;31.0;32.97;31.32;32.1;38.76;46.03;53.85;62.06;65.77;33.56;32.79;32.31;36.19;32.66;31.35;34.22;33.52;34.92;35.81;37.54;36.11;36.91;37.11;39.74;38.96;42.06;41.24;39.51;39.91;35.65;36.64;36.96;35.79;37.42;38.09;36.24;34.08;35.16;35.5;35.04;34.78;33.8;34.69;40.47;45.92;52.03;65.0;49.72;48.36;52.0;45.45;45.58;47.86;45.44;40.41;38.32;35.38;32.83;34.46;35.15;33.6;34.58;41.67;45.69;46.42;43.7;48.9;53.21;46.92;55.2;42.25;41.74;40.79;37.37;38.01;38.54;36.92;37.47;34.1;29.5;32.77;38.43;38.69;40.67;38.54;39.98;40.52;28.14;31.35;26.96;28.05;33.64;34.68;36.97;35.14;23.76;25.28;28.18;30.09;25.38;24.78;25.02;24.2;26.66;24.42;23.78;25.49;28.51;30.6;30.76;33.53;32.01;32.84;37.39;42.61;43.79;43.19;41.3;31.31;30.83;30.13;30.04;30.46;29.57;31.46;31.03;31.6;30.9;30.49;27.65;28.25;29.16;29.36;28.73;30.95;30.53;34.36;33.84;32.23;28.23;33.36;39.5;30.69;31.55;31.83;28.8;29.02;36.17;39.27;39.3;41.21;27.5;26.53;25.92;25.31;29.21;30.46;30.44;31.37;29.88;33.65;30.22;24.65;21.37;23.38;21.78;25.3;26.72;25.54;26.78;30.32;32.4;31.64;24.16;22.95;24.06;24.79;23.01;24.14;22.29;26.96;23.65;27.17;26.26;23.75;22.63;22.18;22.3;24.67;28.61;23.26;22.84;21.71;22.23;24.42;27.86;29.97;33.87;22.05;21.09;19.83;18.83;20.66;22.07;24.39;19.81;22.69;21.72;23.19;26.37;25.81;26.8;25.25;25.14;26.59;30.16;31.08;34.85;38.09;40.35;38.58;23.92;24.91;25.95;28.27;24.47;25.46;24.69;71.5;84.24;64.85;75.34;67.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;10;9;13;15;8;6;8;9;12;7;9;13;12;12;8;8;9;12;5;8;12;7;9;9;5;12;8;5 9;9;9;8;12;14;7;5;7;8;11;6;8;12;11;11;7;7;8;11;4;7;11;6;8;8;4;11;7;5 9;9;9;8;12;14;7;5;7;8;11;6;8;12;11;11;7;7;8;11;4;7;11;6;8;8;4;11;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6FZE_A:GLU.185-.;6FZE_A:GLN.189-.;6FZE_A:LYS.192-.;6FZE_B:ILE.53-.;6FZE_B:TYR.54-.;6FZE_B:TRP.55-.;6FZE_B:VAL.56-.;6FZE_B:ALA.57-.;6FZE_B:VAL.62-.;6FZE_B:ASP.67-.;6FZE_B:ARG.68-.;6FZE_B:SER.69-.;6FZE_B:ASN.71-.;6FZE_B:TYR.72-.;6FZE_B:ARG.73-.;6FZE_B:PHE.75-.;6FZE_B:THR.76-.;6FZE_B:THR.102-.;6FZE_B:LEU.103-.;6FZE_B:PHE.105-.;6FZE_B:GLY.106-.;6FZE_B:THR.107-.;6FZE_B:PHE.108-.;6FZE_B:CYS.109-.;6FZE_B:ASN.110-.;6FZE_B:LEU.111-.;6FZE_B:GLY.112-.;6FZE_B:ARG.113-.;6FZE_B:THR.114-.;6FZE_E:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 67.21;70.89;77.64;72.87;77.95;66.24;64.39;62.99;59.1;57.95;51.11;52.56;54.92;51.29;31.64;63.26;67.79;74.04;71.31;74.19 67.20999908447266;70.88999938964844;77.63999938964844;72.87000274658203;77.95000457763672;66.23999786376953;64.38999938964844;62.9900016784668;59.099998474121094;57.95000076293945;51.1099967956543;52.560001373291016;54.92000198364258;51.290000915527344;31.64000129699707;63.26000213623047;67.78999328613281;74.04000091552734;71.31000518798828;74.18999481201172 51.19999885559082;51.290000915527344;54.92000198364258;55.255001068115234;51.64500045776367;37.19000244140625;34.94499969482422;31.360000610351562;29.969999313354492;30.125;31.030000686645508;33.63999938964844;33.834999084472656;28.18000030517578;26.959999084472656;34.81500053405762;37.420000076293945;40.56999969482422;51.290000915527344;41.09000015258789 False 20.0 20.0 0.0 0.1602656841278076 0.4880383014678955 2.26 0.27 0.21 5.39 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 0.98 3402.0 1.835440940959104 38.413450958166734 35.040000915527344 2.26 2.26 3.9 6FZE True 0.06 False False 6FZE_GSH_F 6fze 2018-03-14 monomeric X-RAY DIFFRACTION PROTEIN BINDING 4.6 2.26 6fze__2__1.B__1.F 6fze 2 artifact 11 2 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.F B 2 6fze__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 -18.58785;-34.9277;8.788749999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:C:SG2;GSH:F:SG2;CYS:B:SG;CYS:A:SG False True True 2 11 2 1.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.B_55_type:hydrophobic_contacts 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B B 1 210 Pfam__PF05714,UniProt__O50725 1.B_55_45;1.B_113_103 1.B_55_45;1.B_56_46;1.B_68_58;1.B_72_62;1.B_75_65;1.B_106_96;1.B_108_98;1.B_109_99;1.B_110_100;1.B_111_101;1.B_113_103 14.0 0.8 12.0 2.31 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['367', '928', '1831', '3406', '3314'] ['51.94', '161.62', '158.93', '98.03', '98.13'] ['9.31', '8.12', '8.48', '52.88', '52.63'] ['0.45', '2.78', '0.73', '0.00', '0.04'] ['0.54', '0.22', '0.11', '3.55', '4.07'] ['113.29', '11.67', '-165.25', '-12.05', '168.00'] ['OE1,CD1,N2', 'CB2,CA2,N2', 'C3,CA3,N3'] ['1899', '34', '54'] ['122.95', '111.28', '110.43'] ['1.69', '1.43', '1.93'] ['0.00', '7.96', '0.24'] ['-2.19', '-7.26', '2.33'] ['119.26', '100.93', '114.92'] ['HB22'] ['2.34'] ['0.42'] ['29'] Fail GSH -1006374 28 3B29__B__GSH 0.977 0.128 31.52 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.241;0.1;0.118;0.131;0.103;0.094;0.155;0.137;0.099;0.183;0.177;0.132;0.126;0.122;0.107;0.155;0.211;0.173;0.393;0.324 -0.135;-1.364;-1.222;-1.119;-1.061;-1.421;-0.856;-0.816;-1.05;-0.643;-0.674;-1.111;-1.148;-1.185;-1.024;-0.93;-0.498;-0.831;1.331;nan 0.943;0.982;0.98;0.979;0.989;0.984;0.986;0.983;0.988;0.951;0.975;0.967;0.98;0.982;0.984;0.943;0.97;0.941;0.956;0.819 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9791666666666666 35.79;34.95;33.79;33.42;35.25;37.45;40.77;41.74;42.37;32.91;32.04;31.64;31.59;31.75;31.44;32.51;32.32;31.31;30.77;32.08;28.73;27.86;27.73;27.64;27.48;25.86;25.3;25.58;25.95;25.66;25.89;26.66;27.49;27.23;26.98;26.87;27.34;28.36;28.17;29.44;31.95;32.03;34.77;26.8;26.63;26.66;26.82;26.58;26.37;25.97;25.83;26.22;25.78;25.43;25.33;24.54;25.26;25.48;25.24;25.57;25.36;24.87;24.64;24.56;26.14;26.84;27.02;27.04;27.31;30.18;33.98;33.08;27.35;27.76;27.75;28.01;27.77;31.25;27.89;28.15;28.11;28.73;28.33;29.77;32.18;35.7;29.8;27.58;27.37;27.13;27.48;27.49;29.05;29.96;31.06;30.59;31.47;31.67;33.45;26.13;25.95;25.78;25.75;25.97;27.77;30.14;32.34;33.2;33.04;34.75;24.56;24.66;25.19;25.42;24.33;23.09;22.34;22.27;22.81;22.15;22.59;20.26;28.64;28.88;29.03;29.22;29.02;28.87;29.13;29.3;28.45;29.28;28.51;26.59;28.64;28.36;28.34;28.28;28.16;30.85;30.76;30.9;31.51;30.86;30.69;31.64;31.92;32.29;32.05;32.42;30.83;30.56;30.39;30.69;30.55;29.26;28.96;28.04;28.4;28.47;29.04;29.25;28.1;27.89;26.51;28.89;29.41;29.79;29.54;29.15;30.13;33.59;36.98;36.96;39.67;39.62;41.31;42.57;58.95;60.52;59.01;56.67;54.94;54.16;53.01;51.39;50.74;50.8;62.11;62.87;62.99;60.71;64.15;63.97;64.79;65.45;63.49;66.37;68.57;51.03;50.06;49.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;S L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3B29_A:GLU.47-.;3B29_A:ARG.48-.;3B29_A:TYR.50-.;3B29_A:ARG.51-.;3B29_A:ALA.52-.;3B29_A:GLN.53-.;3B29_A:VAL.54-.;3B29_A:ASN.55-.;3B29_A:CYS.56-.;3B29_A:GLU.58-.;3B29_A:TYR.59-.;3B29_A:ARG.90-.;3B29_A:TYR.93-.;3B29_A:TYR.97-.;3B29_A:ALA.101-.;3B29_A:ARG.104-.;3B29_A:LEU.105-.;3B29_A:LEU.108-.;3B29_A:TYR.109-.;3B29_H:LSM..-. 1.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 32.33;33.13;34.49;35.22;35.31;30.11;29.21;29.6;30.63;30.74;30.43;29.27;28.8;32.62;36.08;29.21;30.4;30.79;31.08;31.04 32.32999801635742;33.12999725341797;34.4900016784668;35.220001220703125;35.30999755859375;30.110000610351562;29.21000099182129;29.600000381469727;30.630001068115234;30.740001678466797;30.43000030517578;29.270000457763672;28.799999237060547;32.619998931884766;36.08000183105469;29.21000099182129;30.399999618530273;30.790000915527344;31.079999923706055;31.040000915527344 29.799999237060547;30.18000030517578;30.43000030517578;30.43000030517578;30.630001068115234;30.76500129699707;31.06999969482422;31.655000686645508;31.050000190734863;31.920000076293945;31.059999465942383;30.760000228881836;30.394999504089355;31.040000915527344;32.170000076293945;30.18000030517578;29.21000099182129;29.17000102996826;29.21000099182129;29.21000099182129 False 20.0 20.0 0.0 0.1036808490753173 0.6065559387207031 3.2 0.2095 0.2029 7.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.15 0.0 1187.0 1.90999504976446 32.898738450059234 29.280000686645508 3.2 3.2 ? 3B29 True 0.0065999999999999 False True 3B29_GSH_B 3b29 2011-07-22 trimeric X-RAY DIFFRACTION LYASE 6.5 3.2 3b29__1__1.A_2.A__1.B_1.H 3b29 1 holo 43 21 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B;1.H A;A 2;4 3b29__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 105.71025;47.495149999999995;28.842899999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 12 1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_27_type:hydrophobic_contacts;2.A_26_type:hydrophobic_contacts;2.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.H;2.I A;A 4;5 1.A_51_49;1.A_93_91;1.A_97_95;1.A_55_53;1.A_58_56;2.A_26_24;2.A_30_28;2.A_27_25 1.A_51_49;1.A_52_50;1.A_55_53;1.A_58_56;1.A_59_57;1.A_90_88;1.A_93_91;1.A_97_95;1.A_104_102;1.A_105_103;1.A_108_106;2.A_23_21;2.A_24_22;2.A_26_24;2.A_27_25;2.A_30_28;2.A_37_35;2.A_38_36;2.A_39_37;2.A_40_38;2.A_46_44;2.A_50_48;2.A_53_51;2.A_54_52 15.0 0.85 18.0 0.85 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.32', '39.78'] ['18.56', '35.97'] ['1.42', '6.30'] ['4.27', '4.31'] ['45.07', '-76.44'] ['N1'] ['2.41'] ['0.48'] ['10'] Some GSH -1006378 32 3B29__B__GSH 0.977 0.128 31.52 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.241;0.1;0.118;0.131;0.103;0.094;0.155;0.137;0.099;0.183;0.177;0.132;0.126;0.122;0.107;0.155;0.211;0.173;0.393;0.324 -0.135;-1.364;-1.222;-1.119;-1.061;-1.421;-0.856;-0.816;-1.05;-0.643;-0.674;-1.111;-1.148;-1.185;-1.024;-0.93;-0.498;-0.831;1.331;nan 0.943;0.982;0.98;0.979;0.989;0.984;0.986;0.983;0.988;0.951;0.975;0.967;0.98;0.982;0.984;0.943;0.97;0.941;0.956;0.819 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9791666666666666 35.79;34.95;33.79;33.42;35.25;37.45;40.77;41.74;42.37;32.91;32.04;31.64;31.59;31.75;31.44;32.51;32.32;31.31;30.77;32.08;28.73;27.86;27.73;27.64;27.48;25.86;25.3;25.58;25.95;25.66;25.89;26.66;27.49;27.23;26.98;26.87;27.34;28.36;28.17;29.44;31.95;32.03;34.77;26.8;26.63;26.66;26.82;26.58;26.37;25.97;25.83;26.22;25.78;25.43;25.33;24.54;25.26;25.48;25.24;25.57;25.36;24.87;24.64;24.56;26.14;26.84;27.02;27.04;27.31;30.18;33.98;33.08;27.35;27.76;27.75;28.01;27.77;31.25;27.89;28.15;28.11;28.73;28.33;29.77;32.18;35.7;29.8;27.58;27.37;27.13;27.48;27.49;29.05;29.96;31.06;30.59;31.47;31.67;33.45;26.13;25.95;25.78;25.75;25.97;27.77;30.14;32.34;33.2;33.04;34.75;24.56;24.66;25.19;25.42;24.33;23.09;22.34;22.27;22.81;22.15;22.59;20.26;28.64;28.88;29.03;29.22;29.02;28.87;29.13;29.3;28.45;29.28;28.51;26.59;28.64;28.36;28.34;28.28;28.16;30.85;30.76;30.9;31.51;30.86;30.69;31.64;31.92;32.29;32.05;32.42;30.83;30.56;30.39;30.69;30.55;29.26;28.96;28.04;28.4;28.47;29.04;29.25;28.1;27.89;26.51;28.89;29.41;29.79;29.54;29.15;30.13;33.59;36.98;36.96;39.67;39.62;41.31;42.57;58.95;60.52;59.01;56.67;54.94;54.16;53.01;51.39;50.74;50.8;62.11;62.87;62.99;60.71;64.15;63.97;64.79;65.45;63.49;66.37;68.57;51.03;50.06;49.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;S L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3B29_A:GLU.47-.;3B29_A:ARG.48-.;3B29_A:TYR.50-.;3B29_A:ARG.51-.;3B29_A:ALA.52-.;3B29_A:GLN.53-.;3B29_A:VAL.54-.;3B29_A:ASN.55-.;3B29_A:CYS.56-.;3B29_A:GLU.58-.;3B29_A:TYR.59-.;3B29_A:ARG.90-.;3B29_A:TYR.93-.;3B29_A:TYR.97-.;3B29_A:ALA.101-.;3B29_A:ARG.104-.;3B29_A:LEU.105-.;3B29_A:LEU.108-.;3B29_A:TYR.109-.;3B29_H:LSM..-. 1.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 32.33;33.13;34.49;35.22;35.31;30.11;29.21;29.6;30.63;30.74;30.43;29.27;28.8;32.62;36.08;29.21;30.4;30.79;31.08;31.04 32.32999801635742;33.12999725341797;34.4900016784668;35.220001220703125;35.30999755859375;30.110000610351562;29.21000099182129;29.600000381469727;30.630001068115234;30.740001678466797;30.43000030517578;29.270000457763672;28.799999237060547;32.619998931884766;36.08000183105469;29.21000099182129;30.399999618530273;30.790000915527344;31.079999923706055;31.040000915527344 29.799999237060547;30.18000030517578;30.43000030517578;30.43000030517578;30.630001068115234;30.76500129699707;31.06999969482422;31.655000686645508;31.050000190734863;31.920000076293945;31.059999465942383;30.760000228881836;30.394999504089355;31.040000915527344;32.170000076293945;30.18000030517578;29.21000099182129;29.17000102996826;29.21000099182129;29.21000099182129 False 20.0 20.0 0.0 0.1036808490753173 0.6065559387207031 3.2 0.2095 0.2029 7.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.15 0.0 1187.0 1.90999504976446 32.898738450059234 29.280000686645508 3.2 3.2 ? 3B29 True 0.0065999999999999 False True 3B29_GSH_B 3b29 2011-07-22 trimeric X-RAY DIFFRACTION LYASE 6.5 3.2 3b29__1__2.A_3.A__2.B_2.H 3b29 1 holo 43 21 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.B;2.H A;A 2;4 3b29__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 121.09885000000001;55.4541;21.413249999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 12 2.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_27_type:hydrophobic_contacts;3.A_26_type:hydrophobic_contacts;3.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.H;3.I A;A 4;5 2.A_51_49;2.A_93_91;2.A_97_95;2.A_55_53;2.A_58_56;3.A_26_24;3.A_30_28;3.A_27_25 2.A_51_49;2.A_52_50;2.A_55_53;2.A_58_56;2.A_59_57;2.A_90_88;2.A_93_91;2.A_97_95;2.A_104_102;2.A_105_103;2.A_108_106;3.A_23_21;3.A_24_22;3.A_26_24;3.A_27_25;3.A_30_28;3.A_37_35;3.A_38_36;3.A_39_37;3.A_40_38;3.A_46_44;3.A_50_48;3.A_53_51;3.A_54_52 15.0 0.85 18.0 0.85 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.32', '39.78'] ['18.56', '35.97'] ['1.42', '6.30'] ['4.27', '4.31'] ['45.07', '-76.44'] ['N1'] ['2.41'] ['0.48'] ['10'] Some GSH -1006382 36 3B29__B__GSH 0.977 0.128 31.52 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.241;0.1;0.118;0.131;0.103;0.094;0.155;0.137;0.099;0.183;0.177;0.132;0.126;0.122;0.107;0.155;0.211;0.173;0.393;0.324 -0.135;-1.364;-1.222;-1.119;-1.061;-1.421;-0.856;-0.816;-1.05;-0.643;-0.674;-1.111;-1.148;-1.185;-1.024;-0.93;-0.498;-0.831;1.331;nan 0.943;0.982;0.98;0.979;0.989;0.984;0.986;0.983;0.988;0.951;0.975;0.967;0.98;0.982;0.984;0.943;0.97;0.941;0.956;0.819 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9791666666666666 35.79;34.95;33.79;33.42;35.25;37.45;40.77;41.74;42.37;32.91;32.04;31.64;31.59;31.75;31.44;32.51;32.32;31.31;30.77;32.08;28.73;27.86;27.73;27.64;27.48;25.86;25.3;25.58;25.95;25.66;25.89;26.66;27.49;27.23;26.98;26.87;27.34;28.36;28.17;29.44;31.95;32.03;34.77;26.8;26.63;26.66;26.82;26.58;26.37;25.97;25.83;26.22;25.78;25.43;25.33;24.54;25.26;25.48;25.24;25.57;25.36;24.87;24.64;24.56;26.14;26.84;27.02;27.04;27.31;30.18;33.98;33.08;27.35;27.76;27.75;28.01;27.77;31.25;27.89;28.15;28.11;28.73;28.33;29.77;32.18;35.7;29.8;27.58;27.37;27.13;27.48;27.49;29.05;29.96;31.06;30.59;31.47;31.67;33.45;26.13;25.95;25.78;25.75;25.97;27.77;30.14;32.34;33.2;33.04;34.75;24.56;24.66;25.19;25.42;24.33;23.09;22.34;22.27;22.81;22.15;22.59;20.26;28.64;28.88;29.03;29.22;29.02;28.87;29.13;29.3;28.45;29.28;28.51;26.59;28.64;28.36;28.34;28.28;28.16;30.85;30.76;30.9;31.51;30.86;30.69;31.64;31.92;32.29;32.05;32.42;30.83;30.56;30.39;30.69;30.55;29.26;28.96;28.04;28.4;28.47;29.04;29.25;28.1;27.89;26.51;28.89;29.41;29.79;29.54;29.15;30.13;33.59;36.98;36.96;39.67;39.62;41.31;42.57;58.95;60.52;59.01;56.67;54.94;54.16;53.01;51.39;50.74;50.8;62.11;62.87;62.99;60.71;64.15;63.97;64.79;65.45;63.49;66.37;68.57;51.03;50.06;49.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;S L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3B29_A:GLU.47-.;3B29_A:ARG.48-.;3B29_A:TYR.50-.;3B29_A:ARG.51-.;3B29_A:ALA.52-.;3B29_A:GLN.53-.;3B29_A:VAL.54-.;3B29_A:ASN.55-.;3B29_A:CYS.56-.;3B29_A:GLU.58-.;3B29_A:TYR.59-.;3B29_A:ARG.90-.;3B29_A:TYR.93-.;3B29_A:TYR.97-.;3B29_A:ALA.101-.;3B29_A:ARG.104-.;3B29_A:LEU.105-.;3B29_A:LEU.108-.;3B29_A:TYR.109-.;3B29_H:LSM..-. 1.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 32.33;33.13;34.49;35.22;35.31;30.11;29.21;29.6;30.63;30.74;30.43;29.27;28.8;32.62;36.08;29.21;30.4;30.79;31.08;31.04 32.32999801635742;33.12999725341797;34.4900016784668;35.220001220703125;35.30999755859375;30.110000610351562;29.21000099182129;29.600000381469727;30.630001068115234;30.740001678466797;30.43000030517578;29.270000457763672;28.799999237060547;32.619998931884766;36.08000183105469;29.21000099182129;30.399999618530273;30.790000915527344;31.079999923706055;31.040000915527344 29.799999237060547;30.18000030517578;30.43000030517578;30.43000030517578;30.630001068115234;30.76500129699707;31.06999969482422;31.655000686645508;31.050000190734863;31.920000076293945;31.059999465942383;30.760000228881836;30.394999504089355;31.040000915527344;32.170000076293945;30.18000030517578;29.21000099182129;29.17000102996826;29.21000099182129;29.21000099182129 False 20.0 20.0 0.0 0.1036808490753173 0.6065559387207031 3.2 0.2095 0.2029 7.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.15 0.0 1187.0 1.90999504976446 32.898738450059234 29.280000686645508 3.2 3.2 ? 3B29 True 0.0065999999999999 False True 3B29_GSH_B 3b29 2011-07-22 trimeric X-RAY DIFFRACTION LYASE 6.5 3.2 3b29__1__1.A_3.A__3.B_3.H 3b29 1 holo 43 20 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.B;3.H A;A 2;4 3b29__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 113.13989999999998;62.88375;36.80185000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 11 3.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_27_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.I;3.H A;A 5;4 1.A_27_25;1.A_30_28;1.A_26_24;3.A_51_49;3.A_97_95;3.A_58_56;3.A_55_53 1.A_23_21;1.A_24_22;1.A_26_24;1.A_27_25;1.A_30_28;1.A_37_35;1.A_38_36;1.A_39_37;1.A_40_38;1.A_46_44;1.A_50_48;1.A_53_51;1.A_54_52;3.A_51_49;3.A_52_50;3.A_55_53;3.A_58_56;3.A_59_57;3.A_90_88;3.A_93_91;3.A_97_95;3.A_104_102;3.A_105_103;3.A_108_106 15.0 0.85 18.0 0.85 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.32', '39.78'] ['18.56', '35.97'] ['1.42', '6.30'] ['4.27', '4.31'] ['45.07', '-76.44'] ['N1'] ['2.41'] ['0.48'] ['10'] Some GSH -1009944 95 4G10__B__GSH__A 0.984 0.086 9.19 1.0 40.0 1.0 A 300.0 B 2.0 . A True 0.072;0.059;0.054;0.062;0.056;0.055;0.059;0.058;0.059;0.063;0.07;0.09;0.066;0.063;0.057;0.054;0.116;0.062;0.093;0.055;0.056;0.055;0.053;0.062;0.056;0.062;0.07;0.066;0.091;0.065;0.079;0.067;0.078;0.07;0.085;0.058;0.073;0.059;0.055;0.058;0.045;0.079;0.054;0.105;0.054 -0.236;-0.429;-0.891;-0.366;-0.376;-0.355;-0.437;-0.502;-0.408;-0.711;-0.469;0.437;-0.455;-0.456;-0.782;-0.513;0.141;-0.366;-0.025;-0.802;-0.769;-0.507;-0.56;-0.319;-0.449;-0.571;-0.176;-0.439;-0.304;-0.678;0.01;nan;0.04;-0.309;0.188;-0.455;nan;-0.681;-0.559;-0.455;-0.626;-0.071;-0.422;1.113;nan 0.99;0.988;0.996;0.986;0.991;0.997;0.995;0.994;0.994;0.994;0.993;0.995;0.981;0.988;0.986;0.986;0.945;0.983;0.966;0.992;0.988;0.989;0.993;0.988;0.993;0.991;0.994;0.991;0.969;0.995;0.995;0.997;0.995;0.993;0.992;0.988;0.997;0.994;0.991;0.984;0.987;0.97;0.983;0.946;0.988 0.7557894736842107;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6325;1.0;1.0;1.0;1.0;1.0;1.0;0.6547368421052631;1.0;0.5368421052631578;1.0;1.0;1.0;0.9805882352941178;1.0;1.0;1.0;1.0;0.9764705882352942;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;11;9;8;5;7;8;12;7;10;12;8;9;9;9;7;10;8;12;9;9;8;8;8;6;9;8;9;10;10;7;9;8;9;9;13;9;12;13;13;5;9;5;12;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G10_A:ILE.9-A;4G10_A:HIS.11-.;4G10_A:ILE.12-.;4G10_A:PRO.13-.;4G10_A:GLY.14-.;4G10_A:CYS.15-.;4G10_A:PRO.16-.;4G10_A:PHE.17-.;4G10_A:SER.18-.;4G10_A:GLU.19-.;4G10_A:ARG.20-.;4G10_A:VAL.21-.;4G10_A:ILE.37-.;4G10_A:ASP.38-.;4G10_A:ILE.39-.;4G10_A:SER.40-.;4G10_A:LYS.41-.;4G10_A:PRO.42-.;4G10_A:ARG.43-A;4G10_A:LEU.47-.;4G10_A:LEU.48-.;4G10_A:THR.51-.;4G10_A:THR.54-.;4G10_A:THR.55-.;4G10_A:ALA.56-.;4G10_A:LEU.57-A;4G10_A:PRO.58-.;4G10_A:LEU.59-A;4G10_A:LYS.69-.;4G10_A:GLU.70-.;4G10_A:SER.71-.;4G10_A:MSE.72-.;4G10_A:VAL.73-.;4G10_A:ILE.74-.;4G10_A:LEU.75-.;4G10_A:TYR.113-.;4G10_A:MSE.167-.;4G10_A:ARG.170-.;4G10_A:TYR.214-.;4G10_A:TYR.217-.;4G10_A:GLY.222-.;4G10_A:ASN.223-.;4G10_A:GLY.224-.;4G10_A:PHE.235-.;4G10_C:ACT..-. 71.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 8.14;7.74;7.15;6.57;7.07;9.21;8.15;7.13;9.63;7.64;7.27;9.02;9.34;7.91;10.3;8.99;10.68;12.33;14.18;12.58 8.140000343322754;7.739999771118164;7.150000095367432;6.570000171661377;7.070000171661377;9.210000038146973;8.15000057220459;7.130000114440918;9.630000114440918;7.639999866485596;7.269999980926514;9.020000457763672;9.34000015258789;7.910000324249268;10.300000190734863;8.989999771118164;10.680000305175781;12.329999923706055;14.180000305175781;12.579999923706055 8.279999732971191;8.65000057220459;8.279999732971191;8.125000476837158;8.279999732971191;8.600000381469727;8.934999465942383;9.369999885559082;9.690000534057617;9.690000534057617;10.34000015258789;11.195000171661377;11.029999732971191;10.289999961853027;9.829999923706055;12.0600004196167;12.489999771118164;12.569999694824219;12.954999923706055;12.489999771118164 True 20.0 20.0 0.0 0.2830259799957275 0.8185672760009766 1.2 0.15 0.14 4.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.94 4.71 4783.0 1.1907021218855334 15.44102325875216 12.894999980926514 1.2 1.2 4.0 4G10 True 0.0099999999999999 False True 4G10_GSH_B 4g10 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.2 4g10__1__1.A__1.B_1.C 4g10 1 holo 35 19 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.B;1.C A;A 2;3 4g10__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -2.86985;9.36185;9.005150000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 6 21 12 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrophobic_contacts;1.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.E;1.E;1.C A;A;A 5;5;3 1.A_57_55;1.A_70_68;1.A_17_15;1.A_71_69;1.A_43_41;1.A_55_53 1.A_12_10;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_20_18;1.A_39_37;1.A_43_41;1.A_55_53;1.A_56_54;1.A_57_55;1.A_58_56;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_74_72;1.A_113_111;1.A_214_212;1.A_223_221 15.0 1.65 12.0 1.32 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.94', '2.76'] ['1.42', '1.39'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['0.51', '0.21'] ['2.67', '2.57'] ['117.19', '115.39'] ['SG2', 'SG2', 'CB2'] ['2.43', '2.61', '2.13'] ['1.01', '0.41', '0.57'] ['0', '15', '1'] Some GSH -1009945 96 4G10__B__GSH__B 0.984 0.086 9.19 1.0 40.0 1.0 A 300.0 B 2.0 . B False 0.072;0.059;0.054;0.062;0.056;0.055;0.059;0.058;0.059;0.063;0.07;0.09;0.066;0.063;0.057;0.054;0.116;0.062;0.093;0.055;0.056;0.055;0.053;0.062;0.056;0.062;0.07;0.066;0.091;0.065;0.079;0.067;0.078;0.07;0.085;0.058;0.073;0.059;0.055;0.058;0.045;0.079;0.054;0.105;0.054 -0.236;-0.429;-0.891;-0.366;-0.376;-0.355;-0.437;-0.502;-0.408;-0.711;-0.469;0.437;-0.455;-0.456;-0.782;-0.513;0.141;-0.366;-0.025;-0.802;-0.769;-0.507;-0.56;-0.319;-0.449;-0.571;-0.176;-0.439;-0.304;-0.678;0.01;nan;0.04;-0.309;0.188;-0.455;nan;-0.681;-0.559;-0.455;-0.626;-0.071;-0.422;1.113;nan 0.99;0.988;0.996;0.986;0.991;0.997;0.995;0.994;0.994;0.994;0.993;0.995;0.981;0.988;0.986;0.986;0.945;0.983;0.966;0.992;0.988;0.989;0.993;0.988;0.993;0.991;0.994;0.991;0.969;0.995;0.995;0.997;0.995;0.993;0.992;0.988;0.997;0.994;0.991;0.984;0.987;0.97;0.983;0.946;0.988 0.40210526315789474;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.4925;1.0;1.0;1.0;1.0;1.0;1.0;0.5031578947368421;1.0;0.6210526315789475;1.0;1.0;1.0;0.9805882352941178;1.0;1.0;1.0;1.0;0.9764705882352942;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.72;8.69;8.98;9.89;9.24;10.15;11.08;12.68;10.47;10.43;11.08;12.17;12.17;13.3;13.3;13.3;15.22;15.22;15.22;8.2;7.99;8.93;8.9;8.2;9.16;9.94;9.24;10.5;10.84;9.84;9.58;9.84;9.84;11.93;11.09;12.6;13.01;8.38;8.59;8.98;9.27;8.85;10.94;10.05;11.94;10.06;10.31;10.62;13.13;13.13;12.06;12.06;12.06;14.33;14.33;14.33;9.16;9.9;9.93;10.99;10.45;12.15;10.18;11.88;12.54;12.54;14.58;14.58;12.22;12.22;10.41;10.45;9.25;9.59;12.5;12.54;12.54;8.57;8.87;6.94;7.7;9.22;11.36;10.29;10.64;11.07;11.07;6.55;5.74;6.87;6.82;6.95;7.38;7.85;6.89;8.34;8.34;8.85;8.85;9.42;9.42;6.59;6.87;6.96;7.43;6.9;6.59;7.48;8.11;8.31;9.75;9.37;7.91;8.25;8.28;8.28;8.98;9.74;9.97;11.7;11.25;6.89;7.63;6.55;7.11;8.31;8.87;8.27;9.15;9.97;9.97;10.64;6.71;7.0;6.83;7.25;7.73;7.92;9.22;9.42;10.0;8.06;8.4;9.27;9.27;9.5;9.5;6.37;6.74;6.42;7.08;6.42;6.33;6.15;6.17;6.51;6.7;7.38;7.65;8.08;7.71;7.71;7.6;7.6;7.38;7.38;7.41;8.04;8.04;8.86;8.86;6.86;7.59;7.56;8.17;7.95;9.27;8.39;8.23;9.11;9.54;11.12;11.12;11.12;10.07;10.07;10.07;11.32;10.7;10.59;10.98;11.92;14.99;12.06;16.39;13.58;12.85;14.31;17.99;17.99;14.47;14.47;14.47;19.67;19.67;19.67;11.1;10.92;10.56;10.78;11.95;13.47;13.14;15.8;13.31;13.1;14.33;14.33;10.65;10.27;11.32;11.72;10.37;10.48;10.83;10.96;12.78;12.32;12.44;12.58;12.58;12.99;12.99;12.99;13.15;13.15;13.15;11.05;12.23;11.77;14.1;12.92;13.71;13.26;14.68;15.5;15.5;16.45;11.97;12.74;13.48;12.77;13.17;14.31;15.79;16.88;17.07;14.36;15.28;15.8;15.8;17.18;17.18;18.95;18.95;20.26;20.26;20.48;20.48;20.48;15.15;16.56;14.56;13.32;20.49;22.02;18.31;19.88;24.58;24.58;26.43;26.43;21.97;21.97;15.64;15.73;13.7;16.01;18.85;21.9;18.45;13.2;13.1;12.61;15.28;18.76;18.88;22.62;22.62;26.28;26.28;22.14;22.14;15.84;15.13;15.13;18.34;18.34;9.49;8.94;8.5;9.21;10.18;11.48;12.51;14.26;11.38;10.73;12.21;12.21;13.77;15.02;15.02;15.02;17.11;17.11;17.11;9.22;10.23;10.0;11.1;11.53;12.37;14.59;13.62;11.07;12.27;13.84;13.84;14.84;17.51;17.51;17.51;16.34;16.34;16.34;8.82;9.17;10.15;11.9;9.38;9.81;10.29;10.58;11.01;11.25;11.77;12.35;12.35;12.35;9.73;9.68;9.31;10.06;9.84;10.23;11.49;11.68;11.61;11.8;12.28;13.78;13.78;13.78;9.04;9.33;9.2;10.86;11.03;11.68;12.7;10.85;11.2;13.23;14.02;15.24;15.24;15.24;8.97;9.15;7.8;9.07;10.41;10.77;10.98;12.49;12.49;12.49;8.2;7.76;7.83;8.4;7.43;9.39;7.57;8.38;9.83;9.31;8.91;8.91;11.27;9.09;9.09;9.09;10.05;10.05;10.05;6.59;7.21;6.98;7.66;9.06;8.88;8.07;8.65;10.88;10.88;10.65;10.65;9.69;9.69;7.33;7.91;7.04;8.71;10.33;12.25;13.36;10.33;8.79;9.49;12.4;12.4;14.7;16.03;16.03;16.03;12.39;12.39;12.39;7.5;8.72;7.02;7.72;15.13;16.08;20.99;21.14;11.35;9.0;10.46;18.16;18.16;19.29;19.29;25.18;25.18;25.37;25.37;13.62;13.62;13.62;6.3;6.33;6.13;6.58;6.47;8.09;7.13;8.6;9.49;7.56;7.59;7.77;7.77;9.71;9.71;5.73;5.96;5.99;6.11;6.05;6.36;6.87;7.15;7.26;7.26;7.63;5.81;6.41;6.43;6.89;6.79;7.71;10.42;13.44;6.98;7.69;8.15;8.15;9.25;9.25;16.13;16.13;16.13;6.28;6.29;6.45;6.84;7.52;9.02;8.73;7.53;7.55;9.02;10.82;10.82;10.82;10.48;10.48;10.48;6.4;6.5;6.43;7.13;6.51;7.52;7.6;8.29;7.68;7.8;7.81;9.03;9.03;9.12;9.12;9.12;9.94;9.94;9.94;6.18;7.04;6.8;7.55;7.32;8.58;9.18;9.9;7.41;8.45;8.78;8.78;10.3;11.02;11.02;11.02;11.88;11.88;11.88;7.86;8.34;8.67;9.15;8.45;8.63;10.55;8.88;11.04;8.53;9.61;10.5;9.43;10.01;10.13;10.13;12.66;10.65;13.25;10.24;12.61;5.66;6.18;6.37;6.99;5.97;7.75;9.69;15.88;6.79;7.42;7.16;7.16;9.3;9.3;19.05;19.05;19.05;6.58;7.28;6.58;7.75;7.14;6.87;7.34;7.94;7.04;7.35;8.25;7.89;8.73;8.57;8.57;8.24;8.24;8.81;8.81;9.53;8.82;8.82;9.9;9.9;10.04;9.75;10.03;10.14;9.32;8.52;8.78;9.08;9.29;8.64;8.9;9.36;12.04;11.7;11.19;11.19;10.54;10.89;11.14;10.37;11.23;10.24;10.64;10.84;11.99;10.01;10.03;10.93;12.46;11.46;11.98;11.02;12.46;12.29;12.77;12.01;12.01;13.12;14.95;13.75;14.38;14.95;14.58;13.71;12.71;13.29;17.5;16.45;16.45;12.99;13.82;13.59;15.29;16.69;20.69;19.52;25.32;15.58;16.58;20.02;20.02;30.38;30.38;12.57;13.34;15.0;15.81;15.09;16.01;16.01;13.61;14.44;15.99;18.31;14.64;13.2;17.19;14.38;16.39;16.16;17.27;16.33;17.33;17.57;17.57;20.63;17.25;19.67;19.39;20.73;11.5;9.69;13.67;11.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;11;9;8;5;7;8;12;7;10;12;8;9;9;9;7;10;8;12;9;9;8;8;8;6;9;8;9;10;10;7;9;8;9;9;13;9;12;13;13;5;9;5;12;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;False;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G10_A:ILE.9-B;4G10_A:HIS.11-.;4G10_A:ILE.12-.;4G10_A:PRO.13-.;4G10_A:GLY.14-.;4G10_A:CYS.15-.;4G10_A:PRO.16-.;4G10_A:PHE.17-.;4G10_A:SER.18-.;4G10_A:GLU.19-.;4G10_A:ARG.20-.;4G10_A:VAL.21-.;4G10_A:ILE.37-.;4G10_A:ASP.38-.;4G10_A:ILE.39-.;4G10_A:SER.40-.;4G10_A:LYS.41-.;4G10_A:PRO.42-.;4G10_A:ARG.43-B;4G10_A:LEU.47-.;4G10_A:LEU.48-.;4G10_A:THR.51-.;4G10_A:THR.54-.;4G10_A:THR.55-.;4G10_A:ALA.56-.;4G10_A:LEU.57-B;4G10_A:PRO.58-.;4G10_A:LEU.59-B;4G10_A:LYS.69-.;4G10_A:GLU.70-.;4G10_A:SER.71-.;4G10_A:MSE.72-.;4G10_A:VAL.73-.;4G10_A:ILE.74-.;4G10_A:LEU.75-.;4G10_A:TYR.113-.;4G10_A:MSE.167-.;4G10_A:ARG.170-.;4G10_A:TYR.214-.;4G10_A:TYR.217-.;4G10_A:GLY.222-.;4G10_A:ASN.223-.;4G10_A:GLY.224-.;4G10_A:PHE.235-.;4G10_C:ACT..-. 71.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 5.97;5.69;5.35;6.23;5.02;6.04;9.34;12.02;14.08;8.09;9.29;8.24;7.32;13.94;17.91;9.52;10.17;11.11;10.95;12.63 8.140000343322754;7.739999771118164;7.150000095367432;6.570000171661377;7.070000171661377;9.210000038146973;8.15000057220459;7.130000114440918;9.630000114440918;7.639999866485596;7.269999980926514;9.020000457763672;9.34000015258789;7.910000324249268;10.300000190734863;8.989999771118164;10.680000305175781;12.329999923706055;14.180000305175781;12.579999923706055 8.279999732971191;8.65000057220459;8.279999732971191;8.125000476837158;8.279999732971191;8.600000381469727;8.934999465942383;9.369999885559082;9.690000534057617;9.690000534057617;10.34000015258789;11.195000171661377;11.029999732971191;10.289999961853027;9.829999923706055;12.0600004196167;12.489999771118164;12.569999694824219;12.954999923706055;12.489999771118164 True 20.0 20.0 0.0 0.2629733085632324 0.8185672760009766 1.2 0.15 0.14 4.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.94 4.71 4783.0 1.1907021218855334 15.44102325875216 12.894999980926514 1.2 1.2 4.0 4G10 True 0.0099999999999999 False True 4G10_GSH_B 4g10 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.2 4g10__1__1.A__1.B_1.C 4g10 1 holo 35 19 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.B;1.C A;A 2;3 4g10__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -2.86985;9.36185;9.005150000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 6 21 12 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrophobic_contacts;1.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 1.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.E;1.E;1.C A;A;A 5;5;3 1.A_57_55;1.A_70_68;1.A_17_15;1.A_71_69;1.A_43_41;1.A_55_53 1.A_12_10;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_20_18;1.A_39_37;1.A_43_41;1.A_55_53;1.A_56_54;1.A_57_55;1.A_58_56;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_74_72;1.A_113_111;1.A_214_212;1.A_223_221 15.0 2.18 12.0 1.26 15.0 ['O2,C2,CA2,N2'] ['3406'] ['92.93'] ['52.48'] ['0.06'] ['4.99'] ['-17.39'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.02'] ['5.09', '-2.40', '3.90', '-2.65'] ['1.44', '1.50', '1.42', '1.76'] ['CA3,N3,C2', 'C3,CA3,N3'] ['302', '54'] ['122.34', '110.43'] ['1.44', '1.93'] ['0.08', '1.35'] ['-2.09', '3.16'] ['119.33', '116.53'] ['HSG', 'SG2', 'SG2', 'CB2', 'HB22'] ['1.51', '3.03', '2.57', '2.25', '1.75'] ['0.41', '0.49', '0.45', '0.41', '0.48'] ['12', '2', '6', '14', '4'] Some GSH -1009947 98 4G10__B__GSH__A 0.984 0.086 9.19 1.0 40.0 1.0 A 300.0 B 2.0 . A True 0.072;0.059;0.054;0.062;0.056;0.055;0.059;0.058;0.059;0.063;0.07;0.09;0.066;0.063;0.057;0.054;0.116;0.062;0.093;0.055;0.056;0.055;0.053;0.062;0.056;0.062;0.07;0.066;0.091;0.065;0.079;0.067;0.078;0.07;0.085;0.058;0.073;0.059;0.055;0.058;0.045;0.079;0.054;0.105;0.054 -0.236;-0.429;-0.891;-0.366;-0.376;-0.355;-0.437;-0.502;-0.408;-0.711;-0.469;0.437;-0.455;-0.456;-0.782;-0.513;0.141;-0.366;-0.025;-0.802;-0.769;-0.507;-0.56;-0.319;-0.449;-0.571;-0.176;-0.439;-0.304;-0.678;0.01;nan;0.04;-0.309;0.188;-0.455;nan;-0.681;-0.559;-0.455;-0.626;-0.071;-0.422;1.113;nan 0.99;0.988;0.996;0.986;0.991;0.997;0.995;0.994;0.994;0.994;0.993;0.995;0.981;0.988;0.986;0.986;0.945;0.983;0.966;0.992;0.988;0.989;0.993;0.988;0.993;0.991;0.994;0.991;0.969;0.995;0.995;0.997;0.995;0.993;0.992;0.988;0.997;0.994;0.991;0.984;0.987;0.97;0.983;0.946;0.988 0.7557894736842107;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6325;1.0;1.0;1.0;1.0;1.0;1.0;0.6547368421052631;1.0;0.5368421052631578;1.0;1.0;1.0;0.9805882352941178;1.0;1.0;1.0;1.0;0.9764705882352942;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.72;9.18;8.98;9.89;11.22;12.21;11.6;15.46;10.47;11.02;13.46;14.66;14.66;13.93;13.93;13.93;18.55;18.55;18.55;8.2;7.99;8.93;8.9;8.2;9.16;9.94;9.24;10.5;10.84;9.84;9.58;9.84;9.84;11.93;11.09;12.6;13.01;8.38;8.59;8.98;9.27;8.85;10.94;10.05;11.94;10.06;10.31;10.62;13.13;13.13;12.06;12.06;12.06;14.33;14.33;14.33;9.16;9.9;9.93;10.99;10.45;12.15;10.18;11.88;12.54;12.54;14.58;14.58;12.22;12.22;10.41;10.45;9.25;9.59;12.5;12.54;12.54;8.57;8.87;6.94;7.7;9.22;11.36;10.29;10.64;11.07;11.07;6.55;5.74;6.87;6.82;6.95;7.38;7.85;6.89;8.34;8.34;8.85;8.85;9.42;9.42;6.59;6.87;6.96;7.43;6.9;6.59;7.48;8.11;8.31;9.75;9.37;7.91;8.25;8.28;8.28;8.98;9.74;9.97;11.7;11.25;6.89;7.63;6.55;7.11;8.31;8.87;8.27;9.15;9.97;9.97;10.64;6.71;7.0;6.83;7.25;7.73;7.92;9.22;9.42;10.0;8.06;8.4;9.27;9.27;9.5;9.5;6.37;6.74;6.42;7.08;6.42;6.33;6.15;6.17;6.51;6.7;7.38;7.65;8.08;7.71;7.71;7.6;7.6;7.38;7.38;7.41;8.04;8.04;8.86;8.86;6.86;7.59;7.56;8.17;7.95;9.27;8.39;8.23;9.11;9.54;11.12;11.12;11.12;10.07;10.07;10.07;11.32;10.7;10.59;10.98;11.92;14.99;12.06;16.39;13.58;12.85;14.31;17.99;17.99;14.47;14.47;14.47;19.67;19.67;19.67;11.1;10.92;10.56;10.78;11.95;13.47;13.14;15.8;13.31;13.1;14.33;14.33;10.65;10.27;11.32;11.72;10.37;10.48;10.83;10.96;12.78;12.32;12.44;12.58;12.58;12.99;12.99;12.99;13.15;13.15;13.15;11.05;12.23;11.77;14.1;12.92;13.71;13.26;14.68;15.5;15.5;16.45;11.97;12.74;13.48;12.77;13.17;14.31;15.79;16.88;17.07;14.36;15.28;15.8;15.8;17.18;17.18;18.95;18.95;20.26;20.26;20.48;20.48;20.48;15.15;16.56;14.56;13.32;20.49;22.02;18.31;19.88;24.58;24.58;26.43;26.43;21.97;21.97;15.64;14.32;13.7;16.01;14.86;14.57;12.56;13.58;12.83;11.19;13.08;18.76;17.18;17.83;17.83;17.48;17.48;15.07;15.07;16.29;13.43;13.43;15.7;15.7;9.49;8.94;8.5;9.21;10.18;11.48;12.51;14.26;11.38;10.73;12.21;12.21;13.77;15.02;15.02;15.02;17.11;17.11;17.11;9.22;10.23;10.0;11.1;11.53;12.37;14.59;13.62;11.07;12.27;13.84;13.84;14.84;17.51;17.51;17.51;16.34;16.34;16.34;8.82;9.17;10.15;11.9;9.38;9.81;10.29;10.58;11.01;11.25;11.77;12.35;12.35;12.35;9.73;9.68;9.31;10.06;9.84;10.23;11.49;11.68;11.61;11.8;12.28;13.78;13.78;13.78;9.04;9.33;9.2;10.86;11.03;11.68;12.7;10.85;11.2;13.23;14.02;15.24;15.24;15.24;8.97;9.15;7.8;9.07;10.41;10.77;10.98;12.49;12.49;12.49;8.2;7.97;7.83;8.4;8.9;8.09;11.22;9.81;9.83;9.57;10.69;10.69;9.7;13.46;13.46;13.46;11.77;11.77;11.77;6.59;7.21;6.98;7.66;9.06;8.88;8.07;8.65;10.88;10.88;10.65;10.65;9.69;9.69;7.33;7.3;7.04;8.71;7.01;9.38;8.15;11.41;8.79;8.76;8.41;8.41;11.26;9.78;9.78;9.78;13.69;13.69;13.69;7.5;8.72;7.02;7.72;15.13;16.08;20.99;21.14;11.35;9.0;10.46;18.16;18.16;19.29;19.29;25.18;25.18;25.37;25.37;13.62;13.62;13.62;6.3;6.33;6.13;6.58;6.47;8.09;7.13;8.6;9.49;7.56;7.59;7.77;7.77;9.71;9.71;5.73;5.96;5.99;6.11;6.05;6.36;6.87;7.15;7.26;7.26;7.63;5.81;6.41;6.43;6.89;6.79;7.71;10.42;13.44;6.98;7.69;8.15;8.15;9.25;9.25;16.13;16.13;16.13;6.28;6.29;6.45;6.84;7.52;9.02;8.73;7.53;7.55;9.02;10.82;10.82;10.82;10.48;10.48;10.48;6.4;6.5;6.43;7.13;6.51;7.52;7.6;8.29;7.68;7.8;7.81;9.03;9.03;9.12;9.12;9.12;9.94;9.94;9.94;6.18;7.04;6.8;7.55;7.32;8.58;9.18;9.9;7.41;8.45;8.78;8.78;10.3;11.02;11.02;11.02;11.88;11.88;11.88;7.86;8.34;8.67;9.15;8.45;8.63;10.55;8.88;11.04;8.53;9.61;10.5;9.43;10.01;10.13;10.13;12.66;10.65;13.25;10.24;12.61;5.66;6.18;6.37;6.99;5.97;7.75;9.69;15.88;6.79;7.42;7.16;7.16;9.3;9.3;19.05;19.05;19.05;6.58;7.28;6.58;7.75;7.14;6.87;7.34;7.94;7.04;7.35;8.25;7.89;8.73;8.57;8.57;8.24;8.24;8.81;8.81;9.53;8.82;8.82;9.9;9.9;10.04;9.75;10.03;10.14;9.32;8.52;8.78;9.08;9.29;8.64;8.9;9.36;12.04;11.7;11.19;11.19;10.54;10.89;11.14;10.37;11.23;10.24;10.64;10.84;11.99;10.01;10.03;10.93;12.46;11.46;11.98;11.02;12.46;12.29;12.77;12.01;12.01;13.12;14.95;13.75;14.38;14.95;14.58;13.71;12.71;13.29;17.5;16.45;16.45;12.99;13.82;13.59;15.29;16.69;20.69;19.52;25.32;15.58;16.58;20.02;20.02;30.38;30.38;12.57;13.34;15.0;15.81;15.09;16.01;16.01;13.61;14.44;15.99;18.31;14.64;13.2;17.19;14.38;16.39;16.16;17.27;16.33;17.33;17.57;17.57;20.63;17.25;19.67;19.39;20.73;11.5;9.69;13.67;11.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;11;9;8;5;7;8;12;7;10;12;8;9;9;9;7;10;8;12;9;9;8;8;8;6;9;8;9;10;10;7;9;8;9;9;13;9;12;13;13;5;9;5;12;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G10_A:ILE.9-A;4G10_A:HIS.11-.;4G10_A:ILE.12-.;4G10_A:PRO.13-.;4G10_A:GLY.14-.;4G10_A:CYS.15-.;4G10_A:PRO.16-.;4G10_A:PHE.17-.;4G10_A:SER.18-.;4G10_A:GLU.19-.;4G10_A:ARG.20-.;4G10_A:VAL.21-.;4G10_A:ILE.37-.;4G10_A:ASP.38-.;4G10_A:ILE.39-.;4G10_A:SER.40-.;4G10_A:LYS.41-.;4G10_A:PRO.42-.;4G10_A:ARG.43-A;4G10_A:LEU.47-.;4G10_A:LEU.48-.;4G10_A:THR.51-.;4G10_A:THR.54-.;4G10_A:THR.55-.;4G10_A:ALA.56-.;4G10_A:LEU.57-A;4G10_A:PRO.58-.;4G10_A:LEU.59-A;4G10_A:LYS.69-.;4G10_A:GLU.70-.;4G10_A:SER.71-.;4G10_A:MSE.72-.;4G10_A:VAL.73-.;4G10_A:ILE.74-.;4G10_A:LEU.75-.;4G10_A:TYR.113-.;4G10_A:MSE.167-.;4G10_A:ARG.170-.;4G10_A:TYR.214-.;4G10_A:TYR.217-.;4G10_A:GLY.222-.;4G10_A:ASN.223-.;4G10_A:GLY.224-.;4G10_A:PHE.235-.;4G10_C:ACT..-. 71.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 8.14;7.74;7.15;6.57;7.07;9.21;8.15;7.13;9.63;7.64;7.27;9.02;9.34;7.91;10.3;8.99;10.68;12.33;14.18;12.58 8.140000343322754;7.739999771118164;7.150000095367432;6.570000171661377;7.070000171661377;9.210000038146973;8.15000057220459;7.130000114440918;9.630000114440918;7.639999866485596;7.269999980926514;9.020000457763672;9.34000015258789;7.910000324249268;10.300000190734863;8.989999771118164;10.680000305175781;12.329999923706055;14.180000305175781;12.579999923706055 8.279999732971191;8.65000057220459;8.279999732971191;8.125000476837158;8.279999732971191;8.600000381469727;8.934999465942383;9.369999885559082;9.690000534057617;9.690000534057617;10.34000015258789;11.195000171661377;11.029999732971191;10.289999961853027;9.829999923706055;12.0600004196167;12.489999771118164;12.569999694824219;12.954999923706055;12.489999771118164 True 20.0 20.0 0.0 0.2830259799957275 0.8185672760009766 1.2 0.15 0.14 4.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.94 4.71 4783.0 1.1907021218855334 15.44102325875216 12.894999980926514 1.2 1.2 4.0 4G10 True 0.0099999999999999 False True 4G10_GSH_B 4g10 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.2 4g10__1__2.A__2.B_2.C 4g10 1 holo 35 18 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.B;2.C A;A 2;3 4g10__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 9.36185;-2.86985;-9.005150000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 6 21 11 2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_55_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_17_type:hydrophobic_contacts;2.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.C;2.E;1.E A;A;A 3;5;5 2.A_71_69;2.A_55_53;2.A_17_15;2.A_57_55;2.A_70_68;2.A_43_41 2.A_12_10;2.A_14_12;2.A_15_13;2.A_16_14;2.A_17_15;2.A_18_16;2.A_20_18;2.A_39_37;2.A_43_41;2.A_55_53;2.A_56_54;2.A_57_55;2.A_58_56;2.A_69_67;2.A_70_68;2.A_71_69;2.A_72_70;2.A_74_72;2.A_113_111;2.A_214_212;2.A_223_221 15.0 1.65 12.0 1.32 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.94', '2.76'] ['1.42', '1.39'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '54'] ['114.19', '110.43'] ['1.12', '1.93'] ['0.51', '0.21'] ['2.67', '2.57'] ['117.19', '115.39'] ['SG2', 'SG2', 'CB2'] ['2.43', '2.61', '2.13'] ['1.01', '0.41', '0.57'] ['0', '15', '1'] Some GSH -1009948 99 4G10__B__GSH__B 0.984 0.086 9.19 1.0 40.0 1.0 A 300.0 B 2.0 . B False 0.072;0.059;0.054;0.062;0.056;0.055;0.059;0.058;0.059;0.063;0.07;0.09;0.066;0.063;0.057;0.054;0.116;0.062;0.093;0.055;0.056;0.055;0.053;0.062;0.056;0.062;0.07;0.066;0.091;0.065;0.079;0.067;0.078;0.07;0.085;0.058;0.073;0.059;0.055;0.058;0.045;0.079;0.054;0.105;0.054 -0.236;-0.429;-0.891;-0.366;-0.376;-0.355;-0.437;-0.502;-0.408;-0.711;-0.469;0.437;-0.455;-0.456;-0.782;-0.513;0.141;-0.366;-0.025;-0.802;-0.769;-0.507;-0.56;-0.319;-0.449;-0.571;-0.176;-0.439;-0.304;-0.678;0.01;nan;0.04;-0.309;0.188;-0.455;nan;-0.681;-0.559;-0.455;-0.626;-0.071;-0.422;1.113;nan 0.99;0.988;0.996;0.986;0.991;0.997;0.995;0.994;0.994;0.994;0.993;0.995;0.981;0.988;0.986;0.986;0.945;0.983;0.966;0.992;0.988;0.989;0.993;0.988;0.993;0.991;0.994;0.991;0.969;0.995;0.995;0.997;0.995;0.993;0.992;0.988;0.997;0.994;0.991;0.984;0.987;0.97;0.983;0.946;0.988 0.40210526315789474;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.4925;1.0;1.0;1.0;1.0;1.0;1.0;0.5031578947368421;1.0;0.6210526315789475;1.0;1.0;1.0;0.9805882352941178;1.0;1.0;1.0;1.0;0.9764705882352942;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.72;8.69;8.98;9.89;9.24;10.15;11.08;12.68;10.47;10.43;11.08;12.17;12.17;13.3;13.3;13.3;15.22;15.22;15.22;8.2;7.99;8.93;8.9;8.2;9.16;9.94;9.24;10.5;10.84;9.84;9.58;9.84;9.84;11.93;11.09;12.6;13.01;8.38;8.59;8.98;9.27;8.85;10.94;10.05;11.94;10.06;10.31;10.62;13.13;13.13;12.06;12.06;12.06;14.33;14.33;14.33;9.16;9.9;9.93;10.99;10.45;12.15;10.18;11.88;12.54;12.54;14.58;14.58;12.22;12.22;10.41;10.45;9.25;9.59;12.5;12.54;12.54;8.57;8.87;6.94;7.7;9.22;11.36;10.29;10.64;11.07;11.07;6.55;5.74;6.87;6.82;6.95;7.38;7.85;6.89;8.34;8.34;8.85;8.85;9.42;9.42;6.59;6.87;6.96;7.43;6.9;6.59;7.48;8.11;8.31;9.75;9.37;7.91;8.25;8.28;8.28;8.98;9.74;9.97;11.7;11.25;6.89;7.63;6.55;7.11;8.31;8.87;8.27;9.15;9.97;9.97;10.64;6.71;7.0;6.83;7.25;7.73;7.92;9.22;9.42;10.0;8.06;8.4;9.27;9.27;9.5;9.5;6.37;6.74;6.42;7.08;6.42;6.33;6.15;6.17;6.51;6.7;7.38;7.65;8.08;7.71;7.71;7.6;7.6;7.38;7.38;7.41;8.04;8.04;8.86;8.86;6.86;7.59;7.56;8.17;7.95;9.27;8.39;8.23;9.11;9.54;11.12;11.12;11.12;10.07;10.07;10.07;11.32;10.7;10.59;10.98;11.92;14.99;12.06;16.39;13.58;12.85;14.31;17.99;17.99;14.47;14.47;14.47;19.67;19.67;19.67;11.1;10.92;10.56;10.78;11.95;13.47;13.14;15.8;13.31;13.1;14.33;14.33;10.65;10.27;11.32;11.72;10.37;10.48;10.83;10.96;12.78;12.32;12.44;12.58;12.58;12.99;12.99;12.99;13.15;13.15;13.15;11.05;12.23;11.77;14.1;12.92;13.71;13.26;14.68;15.5;15.5;16.45;11.97;12.74;13.48;12.77;13.17;14.31;15.79;16.88;17.07;14.36;15.28;15.8;15.8;17.18;17.18;18.95;18.95;20.26;20.26;20.48;20.48;20.48;15.15;16.56;14.56;13.32;20.49;22.02;18.31;19.88;24.58;24.58;26.43;26.43;21.97;21.97;15.64;15.73;13.7;16.01;18.85;21.9;18.45;13.2;13.1;12.61;15.28;18.76;18.88;22.62;22.62;26.28;26.28;22.14;22.14;15.84;15.13;15.13;18.34;18.34;9.49;8.94;8.5;9.21;10.18;11.48;12.51;14.26;11.38;10.73;12.21;12.21;13.77;15.02;15.02;15.02;17.11;17.11;17.11;9.22;10.23;10.0;11.1;11.53;12.37;14.59;13.62;11.07;12.27;13.84;13.84;14.84;17.51;17.51;17.51;16.34;16.34;16.34;8.82;9.17;10.15;11.9;9.38;9.81;10.29;10.58;11.01;11.25;11.77;12.35;12.35;12.35;9.73;9.68;9.31;10.06;9.84;10.23;11.49;11.68;11.61;11.8;12.28;13.78;13.78;13.78;9.04;9.33;9.2;10.86;11.03;11.68;12.7;10.85;11.2;13.23;14.02;15.24;15.24;15.24;8.97;9.15;7.8;9.07;10.41;10.77;10.98;12.49;12.49;12.49;8.2;7.76;7.83;8.4;7.43;9.39;7.57;8.38;9.83;9.31;8.91;8.91;11.27;9.09;9.09;9.09;10.05;10.05;10.05;6.59;7.21;6.98;7.66;9.06;8.88;8.07;8.65;10.88;10.88;10.65;10.65;9.69;9.69;7.33;7.91;7.04;8.71;10.33;12.25;13.36;10.33;8.79;9.49;12.4;12.4;14.7;16.03;16.03;16.03;12.39;12.39;12.39;7.5;8.72;7.02;7.72;15.13;16.08;20.99;21.14;11.35;9.0;10.46;18.16;18.16;19.29;19.29;25.18;25.18;25.37;25.37;13.62;13.62;13.62;6.3;6.33;6.13;6.58;6.47;8.09;7.13;8.6;9.49;7.56;7.59;7.77;7.77;9.71;9.71;5.73;5.96;5.99;6.11;6.05;6.36;6.87;7.15;7.26;7.26;7.63;5.81;6.41;6.43;6.89;6.79;7.71;10.42;13.44;6.98;7.69;8.15;8.15;9.25;9.25;16.13;16.13;16.13;6.28;6.29;6.45;6.84;7.52;9.02;8.73;7.53;7.55;9.02;10.82;10.82;10.82;10.48;10.48;10.48;6.4;6.5;6.43;7.13;6.51;7.52;7.6;8.29;7.68;7.8;7.81;9.03;9.03;9.12;9.12;9.12;9.94;9.94;9.94;6.18;7.04;6.8;7.55;7.32;8.58;9.18;9.9;7.41;8.45;8.78;8.78;10.3;11.02;11.02;11.02;11.88;11.88;11.88;7.86;8.34;8.67;9.15;8.45;8.63;10.55;8.88;11.04;8.53;9.61;10.5;9.43;10.01;10.13;10.13;12.66;10.65;13.25;10.24;12.61;5.66;6.18;6.37;6.99;5.97;7.75;9.69;15.88;6.79;7.42;7.16;7.16;9.3;9.3;19.05;19.05;19.05;6.58;7.28;6.58;7.75;7.14;6.87;7.34;7.94;7.04;7.35;8.25;7.89;8.73;8.57;8.57;8.24;8.24;8.81;8.81;9.53;8.82;8.82;9.9;9.9;10.04;9.75;10.03;10.14;9.32;8.52;8.78;9.08;9.29;8.64;8.9;9.36;12.04;11.7;11.19;11.19;10.54;10.89;11.14;10.37;11.23;10.24;10.64;10.84;11.99;10.01;10.03;10.93;12.46;11.46;11.98;11.02;12.46;12.29;12.77;12.01;12.01;13.12;14.95;13.75;14.38;14.95;14.58;13.71;12.71;13.29;17.5;16.45;16.45;12.99;13.82;13.59;15.29;16.69;20.69;19.52;25.32;15.58;16.58;20.02;20.02;30.38;30.38;12.57;13.34;15.0;15.81;15.09;16.01;16.01;13.61;14.44;15.99;18.31;14.64;13.2;17.19;14.38;16.39;16.16;17.27;16.33;17.33;17.57;17.57;20.63;17.25;19.67;19.39;20.73;11.5;9.69;13.67;11.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;11;9;8;5;7;8;12;7;10;12;8;9;9;9;7;10;8;12;9;9;8;8;8;6;9;8;9;10;10;7;9;8;9;9;13;9;12;13;13;5;9;5;12;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 8;10;8;7;4;6;7;11;6;9;11;7;8;8;8;6;9;7;11;8;8;7;7;7;5;8;7;8;9;9;6;8;7;8;8;12;8;11;12;12;4;8;4;11;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;False;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G10_A:ILE.9-B;4G10_A:HIS.11-.;4G10_A:ILE.12-.;4G10_A:PRO.13-.;4G10_A:GLY.14-.;4G10_A:CYS.15-.;4G10_A:PRO.16-.;4G10_A:PHE.17-.;4G10_A:SER.18-.;4G10_A:GLU.19-.;4G10_A:ARG.20-.;4G10_A:VAL.21-.;4G10_A:ILE.37-.;4G10_A:ASP.38-.;4G10_A:ILE.39-.;4G10_A:SER.40-.;4G10_A:LYS.41-.;4G10_A:PRO.42-.;4G10_A:ARG.43-B;4G10_A:LEU.47-.;4G10_A:LEU.48-.;4G10_A:THR.51-.;4G10_A:THR.54-.;4G10_A:THR.55-.;4G10_A:ALA.56-.;4G10_A:LEU.57-B;4G10_A:PRO.58-.;4G10_A:LEU.59-B;4G10_A:LYS.69-.;4G10_A:GLU.70-.;4G10_A:SER.71-.;4G10_A:MSE.72-.;4G10_A:VAL.73-.;4G10_A:ILE.74-.;4G10_A:LEU.75-.;4G10_A:TYR.113-.;4G10_A:MSE.167-.;4G10_A:ARG.170-.;4G10_A:TYR.214-.;4G10_A:TYR.217-.;4G10_A:GLY.222-.;4G10_A:ASN.223-.;4G10_A:GLY.224-.;4G10_A:PHE.235-.;4G10_C:ACT..-. 71.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 5.97;5.69;5.35;6.23;5.02;6.04;9.34;12.02;14.08;8.09;9.29;8.24;7.32;13.94;17.91;9.52;10.17;11.11;10.95;12.63 8.140000343322754;7.739999771118164;7.150000095367432;6.570000171661377;7.070000171661377;9.210000038146973;8.15000057220459;7.130000114440918;9.630000114440918;7.639999866485596;7.269999980926514;9.020000457763672;9.34000015258789;7.910000324249268;10.300000190734863;8.989999771118164;10.680000305175781;12.329999923706055;14.180000305175781;12.579999923706055 8.279999732971191;8.65000057220459;8.279999732971191;8.125000476837158;8.279999732971191;8.600000381469727;8.934999465942383;9.369999885559082;9.690000534057617;9.690000534057617;10.34000015258789;11.195000171661377;11.029999732971191;10.289999961853027;9.829999923706055;12.0600004196167;12.489999771118164;12.569999694824219;12.954999923706055;12.489999771118164 True 20.0 20.0 0.0 0.2629733085632324 0.8185672760009766 1.2 0.15 0.14 4.06 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.94 4.71 4783.0 1.1907021218855334 15.44102325875216 12.894999980926514 1.2 1.2 4.0 4G10 True 0.0099999999999999 False True 4G10_GSH_B 4g10 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.2 4g10__1__2.A__2.B_2.C 4g10 1 holo 35 18 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.B;2.C A;A 2;3 4g10__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 9.36185;-2.86985;-9.005150000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True False 6 21 11 2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_55_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_17_type:hydrophobic_contacts;2.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.A A 1 265 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8093301,SCOP2__8093302,SCOP2__8046270,SCOP2__8093303,Pfam__PF13410,Pfam__PF13417,UniProt__Q9WXJ9 2.C;2.E;1.E A;A;A 3;5;5 2.A_71_69;2.A_55_53;2.A_17_15;2.A_57_55;2.A_70_68;2.A_43_41 2.A_12_10;2.A_14_12;2.A_15_13;2.A_16_14;2.A_17_15;2.A_18_16;2.A_20_18;2.A_39_37;2.A_43_41;2.A_55_53;2.A_56_54;2.A_57_55;2.A_58_56;2.A_69_67;2.A_70_68;2.A_71_69;2.A_72_70;2.A_74_72;2.A_113_111;2.A_214_212;2.A_223_221 15.0 2.18 12.0 1.26 15.0 ['O2,C2,CA2,N2'] ['3406'] ['92.93'] ['52.48'] ['0.06'] ['4.99'] ['-17.39'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.02'] ['5.09', '-2.40', '3.90', '-2.65'] ['1.44', '1.50', '1.42', '1.76'] ['CA3,N3,C2', 'C3,CA3,N3'] ['302', '54'] ['122.34', '110.43'] ['1.44', '1.93'] ['0.08', '1.35'] ['-2.09', '3.16'] ['119.33', '116.53'] ['HSG', 'SG2', 'SG2', 'CB2', 'HB22'] ['1.51', '3.03', '2.57', '2.25', '1.75'] ['0.41', '0.49', '0.45', '0.41', '0.48'] ['12', '2', '6', '14', '4'] Some GSH -1011211 324 2X99__E__GSH 0.589 0.228 68.37 1.0 20.0 1.0 A 604.0 E 4.0 . True 0.137;0.129;0.161;0.13;0.088;0.225;0.1;0.101;0.098;0.177;0.119;0.191;0.153;0.16;0.107;0.109;0.165;0.296;0.437;0.565;0.414;0.315;0.309;0.352;0.158;0.127;0.08;0.118;0.216;0.127;0.139;0.148;0.13;0.172 -0.155;-0.078;-0.12;-0.628;-0.661;0.897;-0.845;-0.826;-0.608;0.091;-0.391;0.488;0.144;0.26;-0.475;-0.368;0.113;2.764;4.995;5.18;5.154;3.114;4.053;2.406;0.422;-0.241;-0.79;-0.41;0.521;-0.348;-0.015;0.154;nan;nan 0.961;0.953;0.899;0.931;0.95;0.731;0.949;0.958;0.946;0.86;0.968;0.887;0.985;0.954;0.97;0.96;0.94;0.673;0.755;0.601;0.825;0.797;0.768;0.69;0.917;0.93;0.961;0.936;0.906;0.95;0.919;0.965;0.948;0.87 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.29;25.02;25.39;26.05;25.81;24.56;25.44;26.19;28.25;28.04;27.74;27.88;29.27;31.29;32.87;33.33;34.01;33.4;34.98;37.94;28.32;29.7;29.41;28.48;30.25;34.06;40.23;43.27;42.69;30.67;31.89;32.44;32.58;32.25;34.22;37.62;40.8;45.34;32.4;32.92;33.75;33.53;34.23;35.47;34.82;34.97;37.14;41.05;49.7;54.46;55.93;56.48;56.55;34.14;33.96;34.58;35.39;33.35;33.57;32.41;33.77;34.76;36.11;36.58;37.99;36.63;35.69;36.69;37.86;35.69;35.64;34.61;33.43;36.05;35.67;33.18;33.4;32.65;32.61;34.55;36.56;40.62;42.02;41.53;31.58;31.77;32.96;31.83;30.76;29.57;29.89;34.63;37.05;37.56;37.05;38.0;40.87;43.85;45.76;43.36;28.44;28.32;27.83;28.62;28.71;29.69;27.48;31.28;26.18;25.69;25.32;25.42;25.86;27.4;26.38;25.55;25.6;26.23;26.94;27.17;26.48;26.44;26.12;33.27;33.92;35.75;35.62;33.76;33.67;33.58;37.71;40.35;42.02;42.86;40.24;40.77;42.13;41.88;42.97;43.73;45.59;47.39;48.14;45.02;44.84;43.5;45.05;48.9;50.84;51.75;51.54;51.35;53.33;52.89;54.21;54.91;54.9;55.1;56.16;59.42;60.89;62.1;55.61;56.57;56.06;56.25;57.66;58.67;57.89;55.43;54.79;53.85;53.6;54.75;56.35;58.35;56.71;53.06;52.22;52.27;51.99;51.79;51.46;52.18;52.4;51.87;52.25;53.3;55.35;58.19;57.77;58.85;51.03;50.32;48.22;48.52;51.15;52.49;51.44;45.36;42.82;41.07;40.58;42.33;43.11;43.31;39.4;37.41;35.91;34.72;34.57;33.21;33.74;33.5;32.66;31.25;31.86;33.53;34.64;33.68;32.56;35.45;39.25;44.76;49.52;52.19;33.77;33.18;33.84;33.73;32.78;32.63;31.68;28.87;29.16;28.94;29.74;29.88;28.7;27.5;27.05;25.57;25.37;25.77;25.9;26.17;23.93;25.62;25.19;25.76;24.27;28.87;28.77;28.25;27.41;28.03;27.9;26.38;24.94;27.0;28.08;27.89;27.35;27.06;27.21;26.98;25.82;26.25;28.23;28.27;35.33;34.95;34.64;35.62;35.09;33.39;37.23;37.67;36.87;36.31;35.76;33.19;35.47;35.42;35.96;36.66;37.45;37.05;37.98;38.46;38.94;38.9;40.78;37.63;38.75;33.52;30.15;26.36;25.77;27.42;26.74;63.31;63.49;63.02;62.72;62.99;64.02;65.61;67.59;69.0;70.09;71.01;71.81;71.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;10;10;5;12;9;9;7;10;8;10;9;9;8;8;10;9;7;10;8;9;7;10;8;8;5;8;10;9;8;8;53;13 8;12;9;9;4;11;8;8;6;9;7;9;8;8;7;7;9;8;6;9;7;8;6;9;7;7;4;7;9;8;7;7;53;13 8;12;9;9;4;11;8;8;6;9;7;9;8;8;7;7;9;8;6;9;7;8;6;9;7;7;4;7;9;8;7;7;53;13 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X99_A:ILE.113-.;2X99_A:TYR.138-.;2X99_A:GLU.140-.;2X99_A:LYS.227-.;2X99_A:GLY.228-.;2X99_A:ARG.229-.;2X99_A:LEU.230-.;2X99_A:ILE.231-.;2X99_A:SER.232-.;2X99_A:GLU.235-.;2X99_A:VAL.236-.;2X99_A:GLN.237-.;2X99_A:ILE.253-.;2X99_A:LEU.255-.;2X99_A:THR.257-.;2X99_A:PRO.395-.;2X99_A:GLN.396-.;2X99_A:LEU.397-.;2X99_A:SER.398-.;2X99_A:LYS.399-.;2X99_A:VAL.400-.;2X99_A:LEU.401-.;2X99_A:CYS.402-.;2X99_A:GLU.403-.;2X99_A:THR.404-.;2X99_A:VAL.405-.;2X99_A:GLY.406-.;2X99_A:VAL.407-.;2X99_A:LYS.408-.;2X99_A:LEU.409-.;2X99_A:VAL.415-.;2X99_A:VAL.428-.;2X99_B:FAD..-.;2X99_M:PG4..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 66.43;66.65;67.68;68.53;67.35;65.81;65.13;64.99;64.16;66.37;68.5;69.25;68.87;69.09;69.84;70.91;71.44;72.26;72.59;71.5 66.43000030517578;66.6500015258789;67.68000030517578;68.52999877929688;67.35000610351562;65.81000518798828;65.12999725341797;64.98999786376953;64.15999603271484;66.37000274658203;68.5;69.25;68.87000274658203;69.08999633789062;69.84000396728516;70.91000366210938;71.44000244140625;72.25999450683594;72.58999633789062;71.5 37.3799991607666;43.06500053405762;44.93000030517578;49.30000114440918;42.07499885559082;45.03499984741211;40.57499885559082;43.614999771118164;36.58000183105469;45.03499984741211;45.59000015258789;51.349998474121094;51.790000915527344;47.80500030517578;44.84000015258789;51.44000244140625;51.44000244140625;51.08999824523926;51.029998779296875;48.52000045776367 False 20.0 20.0 0.0 0.1768405437469482 2.3956165313720703 2.3 0.23 0.19 6.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.92 4936.0 1.8134917864176567 34.01363698328726 31.030000686645508 2.3 2.3 3.80 2X99 True 0.04 False False 2X99_GSH_E 2x99 2010-03-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 2.3 2x99__1__1.A_2.A__1.B_1.C_1.E_1.O 2x99 1 holo 124 66 1.A;2.A A;A 1;1 598;598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6;CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.A;2.A A;A 1;1 598;598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6;CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.B;1.C;1.E;1.O A;A;A;A 2;3;4;7 2x99__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 32.4726;11.068549999999998;26.422900000000006 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 20 5 1.A_228_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_401_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_230_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_397_type:hydrophobic_contacts;1.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.B A 2 1.A_401_395;1.A_227_221;1.A_230_224;1.A_397_391;1.A_228_222 1.A_113_107;1.A_140_134;1.A_227_221;1.A_228_222;1.A_229_223;1.A_230_224;1.A_231_225;1.A_232_226;1.A_255_249;1.A_257_251;1.A_396_390;1.A_397_391;1.A_398_392;1.A_401_395;1.A_402_396;1.A_403_397;1.A_404_398;1.A_405_399;1.A_407_401;1.A_409_403 14.0 3.31 12.0 0.84 15.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '2242', '2112', '3406', '3314', '117', '116', '1178', '1624'] ['50.79', '97.44', '98.68', '97.23', '95.26', '55.25', '64.73', '37.07', '35.39'] ['44.45', '30.95', '31.84', '52.84', '52.48', '18.57', '15.36', '6.71', '5.89'] ['2.07', '1.50', '0.72', '0.15', '0.04', '34.35', '33.14', '2.28', '6.37'] ['4.76', '0.67', '0.66', '3.70', '4.89', '0.00', '0.00', '0.08', '0.31'] ['42.54', '141.84', '-37.08', '-12.88', '165.04', '-12.15', '-132.08', '-136.77', '41.11'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.66', '8.13'] ['1.38', '1.39'] ['HB23', 'HN12'] ['1.67', '1.57'] ['0.76', '0.51'] ['8', '26'] yes ['CA1'] ['WRONG HAND'] Some GSH -1011215 328 2X99__E__GSH 0.589 0.228 68.37 1.0 20.0 1.0 A 604.0 E 4.0 . True 0.137;0.129;0.161;0.13;0.088;0.225;0.1;0.101;0.098;0.177;0.119;0.191;0.153;0.16;0.107;0.109;0.165;0.296;0.437;0.565;0.414;0.315;0.309;0.352;0.158;0.127;0.08;0.118;0.216;0.127;0.139;0.148;0.13;0.172 -0.155;-0.078;-0.12;-0.628;-0.661;0.897;-0.845;-0.826;-0.608;0.091;-0.391;0.488;0.144;0.26;-0.475;-0.368;0.113;2.764;4.995;5.18;5.154;3.114;4.053;2.406;0.422;-0.241;-0.79;-0.41;0.521;-0.348;-0.015;0.154;nan;nan 0.961;0.953;0.899;0.931;0.95;0.731;0.949;0.958;0.946;0.86;0.968;0.887;0.985;0.954;0.97;0.96;0.94;0.673;0.755;0.601;0.825;0.797;0.768;0.69;0.917;0.93;0.961;0.936;0.906;0.95;0.919;0.965;0.948;0.87 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.29;25.02;25.39;26.05;25.81;24.56;25.44;26.19;28.25;28.04;27.74;27.88;29.27;31.29;32.87;33.33;34.01;33.4;34.98;37.94;28.32;29.7;29.41;28.48;30.25;34.06;40.23;43.27;42.69;30.67;31.89;32.44;32.58;32.25;34.22;37.62;40.8;45.34;32.4;32.92;33.75;33.53;34.23;35.47;34.82;34.97;37.14;41.05;49.7;54.46;55.93;56.48;56.55;34.14;33.96;34.58;35.39;33.35;33.57;32.41;33.77;34.76;36.11;36.58;37.99;36.63;35.69;36.69;37.86;35.69;35.64;34.61;33.43;36.05;35.67;33.18;33.4;32.65;32.61;34.55;36.56;40.62;42.02;41.53;31.58;31.77;32.96;31.83;30.76;29.57;29.89;34.63;37.05;37.56;37.05;38.0;40.87;43.85;45.76;43.36;28.44;28.32;27.83;28.62;28.71;29.69;27.48;31.28;26.18;25.69;25.32;25.42;25.86;27.4;26.38;25.55;25.6;26.23;26.94;27.17;26.48;26.44;26.12;33.27;33.92;35.75;35.62;33.76;33.67;33.58;37.71;40.35;42.02;42.86;40.24;40.77;42.13;41.88;42.97;43.73;45.59;47.39;48.14;45.02;44.84;43.5;45.05;48.9;50.84;51.75;51.54;51.35;53.33;52.89;54.21;54.91;54.9;55.1;56.16;59.42;60.89;62.1;55.61;56.57;56.06;56.25;57.66;58.67;57.89;55.43;54.79;53.85;53.6;54.75;56.35;58.35;56.71;53.06;52.22;52.27;51.99;51.79;51.46;52.18;52.4;51.87;52.25;53.3;55.35;58.19;57.77;58.85;51.03;50.32;48.22;48.52;51.15;52.49;51.44;45.36;42.82;41.07;40.58;42.33;43.11;43.31;39.4;37.41;35.91;34.72;34.57;33.21;33.74;33.5;32.66;31.25;31.86;33.53;34.64;33.68;32.56;35.45;39.25;44.76;49.52;52.19;33.77;33.18;33.84;33.73;32.78;32.63;31.68;28.87;29.16;28.94;29.74;29.88;28.7;27.5;27.05;25.57;25.37;25.77;25.9;26.17;23.93;25.62;25.19;25.76;24.27;28.87;28.77;28.25;27.41;28.03;27.9;26.38;24.94;27.0;28.08;27.89;27.35;27.06;27.21;26.98;25.82;26.25;28.23;28.27;35.33;34.95;34.64;35.62;35.09;33.39;37.23;37.67;36.87;36.31;35.76;33.19;35.47;35.42;35.96;36.66;37.45;37.05;37.98;38.46;38.94;38.9;40.78;37.63;38.75;33.52;30.15;26.36;25.77;27.42;26.74;63.31;63.49;63.02;62.72;62.99;64.02;65.61;67.59;69.0;70.09;71.01;71.81;71.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;10;10;5;12;9;9;7;10;8;10;9;9;8;8;10;9;7;10;8;9;7;10;8;8;5;8;10;9;8;8;53;13 8;12;9;9;4;11;8;8;6;9;7;9;8;8;7;7;9;8;6;9;7;8;6;9;7;7;4;7;9;8;7;7;53;13 8;12;9;9;4;11;8;8;6;9;7;9;8;8;7;7;9;8;6;9;7;8;6;9;7;7;4;7;9;8;7;7;53;13 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X99_A:ILE.113-.;2X99_A:TYR.138-.;2X99_A:GLU.140-.;2X99_A:LYS.227-.;2X99_A:GLY.228-.;2X99_A:ARG.229-.;2X99_A:LEU.230-.;2X99_A:ILE.231-.;2X99_A:SER.232-.;2X99_A:GLU.235-.;2X99_A:VAL.236-.;2X99_A:GLN.237-.;2X99_A:ILE.253-.;2X99_A:LEU.255-.;2X99_A:THR.257-.;2X99_A:PRO.395-.;2X99_A:GLN.396-.;2X99_A:LEU.397-.;2X99_A:SER.398-.;2X99_A:LYS.399-.;2X99_A:VAL.400-.;2X99_A:LEU.401-.;2X99_A:CYS.402-.;2X99_A:GLU.403-.;2X99_A:THR.404-.;2X99_A:VAL.405-.;2X99_A:GLY.406-.;2X99_A:VAL.407-.;2X99_A:LYS.408-.;2X99_A:LEU.409-.;2X99_A:VAL.415-.;2X99_A:VAL.428-.;2X99_B:FAD..-.;2X99_M:PG4..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 66.43;66.65;67.68;68.53;67.35;65.81;65.13;64.99;64.16;66.37;68.5;69.25;68.87;69.09;69.84;70.91;71.44;72.26;72.59;71.5 66.43000030517578;66.6500015258789;67.68000030517578;68.52999877929688;67.35000610351562;65.81000518798828;65.12999725341797;64.98999786376953;64.15999603271484;66.37000274658203;68.5;69.25;68.87000274658203;69.08999633789062;69.84000396728516;70.91000366210938;71.44000244140625;72.25999450683594;72.58999633789062;71.5 37.3799991607666;43.06500053405762;44.93000030517578;49.30000114440918;42.07499885559082;45.03499984741211;40.57499885559082;43.614999771118164;36.58000183105469;45.03499984741211;45.59000015258789;51.349998474121094;51.790000915527344;47.80500030517578;44.84000015258789;51.44000244140625;51.44000244140625;51.08999824523926;51.029998779296875;48.52000045776367 False 20.0 20.0 0.0 0.1768405437469482 2.3956165313720703 2.3 0.23 0.19 6.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.92 4936.0 1.8134917864176567 34.01363698328726 31.030000686645508 2.3 2.3 3.80 2X99 True 0.04 False False 2X99_GSH_E 2x99 2010-03-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 2.3 2x99__1__1.A_2.A__2.B_2.C_2.E_2.O 2x99 1 holo 124 66 1.A;2.A A;A 1;1 598;598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6;CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.A;2.A A;A 1;1 598;598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6;CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.B;2.C;2.E;2.O A;A;A;A 2;3;4;7 2x99__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 -32.4726;11.068549999999998;-26.422900000000006 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 20 5 2.A_228_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;2.A_401_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_230_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_397_type:hydrophobic_contacts;2.A_227_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.B A 2 2.A_401_395;2.A_227_221;2.A_230_224;2.A_397_391;2.A_228_222 2.A_113_107;2.A_140_134;2.A_227_221;2.A_228_222;2.A_229_223;2.A_230_224;2.A_231_225;2.A_232_226;2.A_255_249;2.A_257_251;2.A_396_390;2.A_397_391;2.A_398_392;2.A_401_395;2.A_402_396;2.A_403_397;2.A_404_398;2.A_405_399;2.A_407_401;2.A_409_403 14.0 3.31 12.0 0.84 15.0 ['N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '2242', '2112', '3406', '3314', '117', '116', '1178', '1624'] ['50.79', '97.44', '98.68', '97.23', '95.26', '55.25', '64.73', '37.07', '35.39'] ['44.45', '30.95', '31.84', '52.84', '52.48', '18.57', '15.36', '6.71', '5.89'] ['2.07', '1.50', '0.72', '0.15', '0.04', '34.35', '33.14', '2.28', '6.37'] ['4.76', '0.67', '0.66', '3.70', '4.89', '0.00', '0.00', '0.08', '0.31'] ['42.54', '141.84', '-37.08', '-12.88', '165.04', '-12.15', '-132.08', '-136.77', '41.11'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.66', '8.13'] ['1.38', '1.39'] ['HB23', 'HN12'] ['1.67', '1.57'] ['0.76', '0.51'] ['8', '26'] yes ['CA1'] ['WRONG HAND'] Some GSH -1011217 330 2X99__D__GSH 0.856 0.185 59.54 1.0 20.0 1.0 A 603.0 D 4.0 . True 0.127;0.19;0.197;0.169;0.249;0.243;0.151;0.18;0.209;0.114;0.189;0.201;0.115;0.156;0.226;0.112;0.218;0.111;0.144;0.126;0.124;0.102;0.07;0.115;0.094;0.138;0.134 -0.129;0.174;1.107;1.074;2.017;2.148;0.691;0.756;1.162;-0.475;0.971;1.094;-0.61;0.2;0.739;-0.387;1.47;-0.334;-0.191;-0.194;-0.079;-0.654;-1.071;-0.61;-0.703;-0.034;-0.219 0.952;0.954;0.934;0.954;0.951;0.93;0.915;0.951;0.919;0.962;0.893;0.954;0.942;0.837;0.911;0.938;0.947;0.976;0.975;0.954;0.992;0.955;0.952;0.936;0.968;0.928;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 39.54;41.63;43.98;44.48;40.86;43.56;46.01;49.12;50.34;49.99;51.54;52.61;57.21;59.27;63.45;57.9;60.78;59.71;62.18;64.23;63.46;66.3;56.65;55.51;54.73;52.48;53.38;52.04;56.77;56.74;54.53;54.19;59.61;60.31;59.67;53.75;52.33;50.0;49.18;52.81;56.23;58.38;59.4;61.67;62.65;63.7;68.22;49.72;47.99;47.99;46.68;48.24;49.11;43.08;40.8;39.93;39.43;39.75;38.49;39.69;44.47;45.73;48.93;50.39;45.33;42.66;42.1;40.63;50.34;54.07;54.87;58.07;55.48;54.57;50.47;58.2;51.36;50.44;51.89;50.24;55.17;57.33;57.04;57.06;61.58;62.59;46.77;46.46;46.79;45.71;47.42;46.9;48.9;51.27;47.98;38.63;38.88;40.43;40.44;37.69;36.57;36.02;36.03;41.95;43.72;43.7;45.77;45.83;48.34;53.81;54.16;55.93;42.04;41.71;40.74;39.3;41.53;41.72;41.9;40.48;39.52;39.11;40.11;40.76;40.06;41.32;37.72;36.49;35.27;35.76;35.87;36.99;37.5;34.16;33.4;32.9;32.45;33.78;34.48;34.98;34.83;34.09;34.89;34.23;33.79;33.44;34.61;33.92;33.76;34.8;34.16;34.26;34.79;33.14;32.65;32.33;32.9;31.82;32.38;32.25;31.12;33.04;34.19;36.18;38.33;33.04;33.89;33.84;34.59;34.94;37.01;33.42;33.49;32.52;32.58;33.36;35.63;39.1;40.81;39.47;31.84;31.49;31.4;31.4;30.99;31.84;31.54;31.73;31.61;32.47;32.62;31.49;32.45;29.89;33.29;35.01;34.93;36.1;35.66;38.19;41.22;40.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;9;5;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8;9 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X99_A:SER.24-.;2X99_A:LYS.25-.;2X99_A:THR.27-.;2X99_A:CYS.28-.;2X99_A:PRO.29-.;2X99_A:TYR.30-.;2X99_A:CYS.31-.;2X99_A:VAL.34-.;2X99_A:LEU.50-.;2X99_A:ASP.51-.;2X99_A:GLY.56-.;2X99_A:SER.57-.;2X99_A:GLN.60-.;2X99_A:ILE.69-.;2X99_A:GLU.70-.;2X99_A:THR.71-.;2X99_A:VAL.72-.;2X99_A:PRO.73-.;2X99_A:GLN.74-.;2X99_A:PHE.81-.;2X99_A:GLY.83-.;2X99_A:ASP.84-.;2X99_A:SER.85-.;2X99_A:GLN.86-.;2X99_A:THR.87-.;2X99_A:VAL.88-.;2X99_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 59.28;59.37;58.92;57.34;58.54;59.13;58.88;58.84;59.15;58.84;58.43;58.36;56.45;58.87;62.43;59.31;61.54;61.94;62.51;62.62 59.28000259399414;59.369998931884766;58.92000198364258;57.34000015258789;58.540000915527344;59.12999725341797;58.880001068115234;58.84000015258789;59.14999771118164;58.84000015258789;58.43000030517578;58.36000061035156;56.45000076293945;58.869998931884766;62.43000030517578;59.30999755859375;61.540000915527344;61.94000244140625;62.5099983215332;62.619998931884766 39.1099967956543;40.1099967956543;39.1099967956543;39.1099967956543;38.32999801635742;41.529998779296875;42.8700008392334;52.18499946594238;56.89500045776367;52.80999755859375;55.119998931884766;52.32499885559082;48.44000244140625;54.72999954223633;56.34000015258789;51.40500068664551;51.540000915527344;50.08500099182129;49.119998931884766;50.08500099182129 False 20.0 20.0 0.0 0.1441130638122558 2.3956165313720703 2.3 0.23 0.19 6.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.92 4936.0 1.8134917864176567 34.01363698328726 31.030000686645508 2.3 2.3 3.80 2X99 True 0.04 False True 2X99_GSH_D 2x99 2010-03-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 2.3 2x99__1__1.A__1.D 2x99 1 artifact 14 8 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.D A 4 2x99__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 36.36785;38.69265;-13.459449999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 14 8 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:hydrophobic_contacts;1.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 1.R A 8 1.A_86_80;1.A_84_78;1.A_85_79;1.A_71_65;1.A_72_66;1.A_25_19;1.A_60_54 1.A_25_19;1.A_27_21;1.A_28_22;1.A_29_23;1.A_30_24;1.A_60_54;1.A_70_64;1.A_71_65;1.A_72_66;1.A_73_67;1.A_84_78;1.A_85_79;1.A_86_80;1.A_87_81 15.0 3.67 12.0 1.03 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '928', '1831', '1178', '1624'] ['55.96', '52.66', '33.49', '34.91', '82.17', '82.64'] ['14.95', '11.69', '5.76', '5.95', '4.04', '3.90'] ['27.71', '31.76', '12.07', '7.37', '43.13', '22.11'] ['0.00', '0.00', '0.00', '0.11', '0.00', '0.00'] ['-130.48', '108.19', '140.34', '-40.55', '91.36', '-88.65'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.07', '8.81'] ['1.41', '1.40'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.45'] ['-2.36'] ['111.54'] ['O31'] ['2.00'] ['0.60'] ['22'] Pass GSH -1011229 342 2X99__D__GSH 0.856 0.185 59.54 1.0 20.0 1.0 A 603.0 D 4.0 . True 0.127;0.19;0.197;0.169;0.249;0.243;0.151;0.18;0.209;0.114;0.189;0.201;0.115;0.156;0.226;0.112;0.218;0.111;0.144;0.126;0.124;0.102;0.07;0.115;0.094;0.138;0.134 -0.129;0.174;1.107;1.074;2.017;2.148;0.691;0.756;1.162;-0.475;0.971;1.094;-0.61;0.2;0.739;-0.387;1.47;-0.334;-0.191;-0.194;-0.079;-0.654;-1.071;-0.61;-0.703;-0.034;-0.219 0.952;0.954;0.934;0.954;0.951;0.93;0.915;0.951;0.919;0.962;0.893;0.954;0.942;0.837;0.911;0.938;0.947;0.976;0.975;0.954;0.992;0.955;0.952;0.936;0.968;0.928;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 39.54;41.63;43.98;44.48;40.86;43.56;46.01;49.12;50.34;49.99;51.54;52.61;57.21;59.27;63.45;57.9;60.78;59.71;62.18;64.23;63.46;66.3;56.65;55.51;54.73;52.48;53.38;52.04;56.77;56.74;54.53;54.19;59.61;60.31;59.67;53.75;52.33;50.0;49.18;52.81;56.23;58.38;59.4;61.67;62.65;63.7;68.22;49.72;47.99;47.99;46.68;48.24;49.11;43.08;40.8;39.93;39.43;39.75;38.49;39.69;44.47;45.73;48.93;50.39;45.33;42.66;42.1;40.63;50.34;54.07;54.87;58.07;55.48;54.57;50.47;58.2;51.36;50.44;51.89;50.24;55.17;57.33;57.04;57.06;61.58;62.59;46.77;46.46;46.79;45.71;47.42;46.9;48.9;51.27;47.98;38.63;38.88;40.43;40.44;37.69;36.57;36.02;36.03;41.95;43.72;43.7;45.77;45.83;48.34;53.81;54.16;55.93;42.04;41.71;40.74;39.3;41.53;41.72;41.9;40.48;39.52;39.11;40.11;40.76;40.06;41.32;37.72;36.49;35.27;35.76;35.87;36.99;37.5;34.16;33.4;32.9;32.45;33.78;34.48;34.98;34.83;34.09;34.89;34.23;33.79;33.44;34.61;33.92;33.76;34.8;34.16;34.26;34.79;33.14;32.65;32.33;32.9;31.82;32.38;32.25;31.12;33.04;34.19;36.18;38.33;33.04;33.89;33.84;34.59;34.94;37.01;33.42;33.49;32.52;32.58;33.36;35.63;39.1;40.81;39.47;31.84;31.49;31.4;31.4;30.99;31.84;31.54;31.73;31.61;32.47;32.62;31.49;32.45;29.89;33.29;35.01;34.93;36.1;35.66;38.19;41.22;40.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;9;5;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8;9 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 6;9;7;6;7;12;6;7;8;8;4;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X99_A:SER.24-.;2X99_A:LYS.25-.;2X99_A:THR.27-.;2X99_A:CYS.28-.;2X99_A:PRO.29-.;2X99_A:TYR.30-.;2X99_A:CYS.31-.;2X99_A:VAL.34-.;2X99_A:LEU.50-.;2X99_A:ASP.51-.;2X99_A:GLY.56-.;2X99_A:SER.57-.;2X99_A:GLN.60-.;2X99_A:ILE.69-.;2X99_A:GLU.70-.;2X99_A:THR.71-.;2X99_A:VAL.72-.;2X99_A:PRO.73-.;2X99_A:GLN.74-.;2X99_A:PHE.81-.;2X99_A:GLY.83-.;2X99_A:ASP.84-.;2X99_A:SER.85-.;2X99_A:GLN.86-.;2X99_A:THR.87-.;2X99_A:VAL.88-.;2X99_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 59.28;59.37;58.92;57.34;58.54;59.13;58.88;58.84;59.15;58.84;58.43;58.36;56.45;58.87;62.43;59.31;61.54;61.94;62.51;62.62 59.28000259399414;59.369998931884766;58.92000198364258;57.34000015258789;58.540000915527344;59.12999725341797;58.880001068115234;58.84000015258789;59.14999771118164;58.84000015258789;58.43000030517578;58.36000061035156;56.45000076293945;58.869998931884766;62.43000030517578;59.30999755859375;61.540000915527344;61.94000244140625;62.5099983215332;62.619998931884766 39.1099967956543;40.1099967956543;39.1099967956543;39.1099967956543;38.32999801635742;41.529998779296875;42.8700008392334;52.18499946594238;56.89500045776367;52.80999755859375;55.119998931884766;52.32499885559082;48.44000244140625;54.72999954223633;56.34000015258789;51.40500068664551;51.540000915527344;50.08500099182129;49.119998931884766;50.08500099182129 False 20.0 20.0 0.0 0.1441130638122558 2.3956165313720703 2.3 0.23 0.19 6.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.92 4936.0 1.8134917864176567 34.01363698328726 31.030000686645508 2.3 2.3 3.80 2X99 True 0.04 False True 2X99_GSH_D 2x99 2010-03-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.4 2.3 2x99__1__2.A__2.D 2x99 1 artifact 14 8 2.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.D A 4 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1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.A A 1 598 CATH__3.30.390.30,CATH__3.40.30.10,CATH__3.50.50.60,Pfam__PF02852,Pfam__PF07992,Pfam__PF00462,UniProt__Q962Y6 2.R A 8 2.A_86_80;2.A_84_78;2.A_85_79;2.A_71_65;2.A_72_66;2.A_25_19;2.A_60_54 2.A_25_19;2.A_27_21;2.A_28_22;2.A_29_23;2.A_30_24;2.A_60_54;2.A_70_64;2.A_71_65;2.A_72_66;2.A_73_67;2.A_84_78;2.A_85_79;2.A_86_80;2.A_87_81 15.0 3.67 12.0 1.03 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '928', '1831', '1178', '1624'] ['55.96', '52.66', '33.49', '34.91', '82.17', '82.64'] ['14.95', '11.69', '5.76', '5.95', '4.04', '3.90'] ['27.71', '31.76', '12.07', '7.37', '43.13', '22.11'] ['0.00', '0.00', '0.00', '0.11', '0.00', '0.00'] ['-130.48', '108.19', '140.34', '-40.55', '91.36', '-88.65'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.07', 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19.74;21.67;20.07;15.51;23.27;23.25;25.75;28.32;30.54;26.7;28.42;29.83;20.67;26.93;22.82;36.0;41.79;45.84;52.17;51.09 19.740001678466797;21.670000076293945;20.06999969482422;15.510000228881836;23.270000457763672;23.25;25.75;28.31999969482422;30.540000915527344;26.700000762939453;28.420000076293945;29.829999923706055;20.670000076293945;26.93000030517578;22.81999969482422;36.0;41.790000915527344;45.84000015258789;52.16999816894531;51.09000015258789 13.710000038146973;12.940000057220459;11.815000057220459;10.535000324249268;11.220000267028809;14.045000076293945;14.584999561309814;16.809999465942383;20.119999885559082;15.650000095367432;17.92000102996826;20.880000114440918;20.170000076293945;15.134999752044678;14.460000038146973;23.9950008392334;26.34999942779541;26.78499984741211;27.94999885559082;26.70500087738037 False 20.0 20.0 0.0 0.264392614364624 2.9463987350463867 1.74 0.2527 0.203 3.0 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 8.96 7343.0 1.0905613978370734 22.27822968058149 18.459999084472656 1.74 1.74 ? 5YWX True 0.0496999999999999 False True 5YWX_GSH_E 5ywx 2017-11-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.74 5ywx__1__1.A_1.B__1.E_1.F 5ywx 1 holo 40 21 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.E;1.F A;A 2;3 5ywx__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -11.01785;0.60875;-19.3864 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 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1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_95_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F;1.R;1.S A;A;B 3;6;6 1.A_63_62;1.A_62_61;1.A_13_12;1.A_50_49;1.A_64_63;1.A_49_48;1.A_95_94;1.B_96_95 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_45_44;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.A_104_103;1.B_92_91;1.B_96_95 15.0 0.83 18.0 1.38 23.0 ['CB2,CA2,C2', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['85', '1637', '34', '655'] ['109.76', '122.99', '114.19', '121.37'] ['2.06', '2.15', '1.12', '2.48'] ['0.40', '0.01', '0.36', '0.20'] ['-2.18', '2.08', '-2.44', '2.43'] ['105.26', '127.45', '111.45', '127.39'] ['O12'] ['2.43'] ['0.46'] ['24'] Pass GSH -1011292 7 5YWX__J__GSH 0.848 0.194 33.12 1.0 20.0 1.0 B 202.0 J 2.0 . True 0.104;0.124;0.102;0.086;0.125;0.101;0.117;0.135;0.14;0.124;0.094;0.166;0.082;0.108;0.092;0.199;0.259;0.265;0.152;0.154;0.113;0.097;0.131;0.074;0.105;0.101;0.101;0.084;0.095;0.094;0.068;0.105;0.129;0.102;0.248;0.195;0.081;0.071;0.267 0.329;0.31;0.222;-0.327;0.327;0.3;0.767;1.252;0.946;0.136;0.088;0.835;-0.167;0.289;-0.139;1.429;5.177;3.486;0.341;1.484;0.636;0.146;0.013;-0.62;0.234;0.102;0.093;-0.497;-0.023;-0.086;-0.482;0.209;0.394;0.112;4.847;2.378;-0.209;nan;nan 0.951;0.906;0.927;0.962;0.925;0.947;0.903;0.844;0.888;0.854;0.946;0.846;0.957;0.916;0.926;0.796;0.653;0.581;0.827;0.865;0.89;0.971;0.919;0.97;0.951;0.956;0.939;0.965;0.932;0.936;0.978;0.925;0.914;0.899;0.715;0.736;0.957;0.963;0.654 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.68;9.78;9.71;10.26;9.93;9.71;10.65;9.92;10.1;11.86;13.62;17.39;16.01;9.58;9.54;9.3;9.43;9.81;10.63;9.97;9.47;10.81;11.17;12.54;11.39;12.36;13.22;13.04;11.22;12.24;11.78;12.59;13.34;14.53;16.71;14.48;11.4;11.91;11.15;10.88;11.61;11.58;12.06;11.84;12.35;12.45;12.51;19.39;20.01;21.27;22.62;20.32;18.99;18.56;19.03;17.77;18.14;18.27;16.31;22.91;23.98;24.64;23.0;23.74;25.2;27.4;26.06;28.23;26.83;28.5;24.19;23.12;20.13;19.39;26.57;30.29;35.59;33.7;19.08;18.09;17.42;17.39;18.47;19.04;18.98;19.74;22.5;22.61;22.67;16.97;16.49;15.88;16.29;15.84;16.13;15.66;14.5;17.35;18.86;20.47;22.63;24.79;24.05;26.76;15.05;15.59;15.04;15.79;15.84;14.48;14.61;13.84;13.14;14.31;14.23;14.27;14.19;14.74;15.35;15.62;15.34;15.12;14.56;15.01;15.01;49.76;52.54;52.96;54.59;55.51;58.76;62.15;65.43;62.11;54.4;55.78;57.2;55.08;56.53;55.01;55.74;52.67;55.82;52.01;51.4;48.72;51.12;48.55;61.24;60.29;59.41;58.87;60.66;60.49;60.75;39.39;39.77;41.58;41.76;39.51;38.3;36.89;37.72;36.42;36.95;32.99;31.71;26.03;35.01;36.36;38.06;36.6;20.92;20.07;20.36;21.03;19.58;17.85;18.13;17.98;17.91;16.57;17.07;21.32;20.19;20.85;20.43;19.69;19.95;18.79;19.33;21.71;25.06;27.49;29.0;29.8;18.3;18.47;17.82;19.71;18.7;20.16;18.46;21.54;17.15;17.14;17.24;18.32;17.27;17.73;17.79;17.59;18.4;18.04;16.77;19.91;21.96;19.65;22.99;15.5;13.94;12.87;10.98;14.37;14.58;14.96;14.48;15.0;14.18;11.96;11.58;11.19;10.45;11.78;11.84;12.06;11.61;12.9;11.02;10.97;11.37;12.27;11.05;11.24;11.89;11.66;11.58;12.11;11.72;12.28;13.28;12.63;11.15;10.79;10.8;10.65;10.6;10.82;11.18;11.2;11.6;10.8;10.92;10.45;11.19;14.86;16.62;18.34;17.97;16.72;17.93;19.91;18.21;28.74;31.74;36.03;41.04;30.71;29.17;47.27;48.06;49.55;49.14;46.02;46.39;44.75;44.75;44.57;45.13;44.17;44.49;43.41;43.81;53.06;56.93;61.06;59.21;56.19;12.3;12.64;12.43;12.29;13.16;13.57;14.4;13.35;15.85;14.64;15.33;15.58;19.17;50.43;51.4;48.97;50.94;78.87;56.51;50.04;63.73;52.78;79.53;79.43;80.73;79.83;79.06;79.87;80.38;78.46;76.24;74.64;74.83;70.39;63.51;58.46;53.92;55.32;54.36;51.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWX_A:ALA.89-.;5YWX_A:ASP.92-.;5YWX_A:THR.93-.;5YWX_A:ASP.95-.;5YWX_A:ASP.96-.;5YWX_A:PHE.97-.;5YWX_B:TYR.7-.;5YWX_B:PHE.8-.;5YWX_B:MET.10-.;5YWX_B:ARG.11-.;5YWX_B:GLY.12-.;5YWX_B:ARG.13-.;5YWX_B:ALA.14-.;5YWX_B:ILE.16-.;5YWX_B:ILE.17-.;5YWX_B:GLN.35-.;5YWX_B:TRP.38-.;5YWX_B:PRO.39-.;5YWX_B:LYS.42-.;5YWX_B:LEU.45-.;5YWX_B:PHE.47-.;5YWX_B:GLY.48-.;5YWX_B:LYS.49-.;5YWX_B:ILE.50-.;5YWX_B:PRO.51-.;5YWX_B:ILE.52-.;5YWX_B:HIS.61-.;5YWX_B:GLN.62-.;5YWX_B:SER.63-.;5YWX_B:LEU.64-.;5YWX_B:ALA.65-.;5YWX_B:ILE.66-.;5YWX_B:ASP.95-.;5YWX_B:SER.99-.;5YWX_B:TRP.103-.;5YWX_B:ALA.104-.;5YWX_B:TYR.151-.;5YWX_I:MG..-.;5YWX_K:93C..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 24.98;23.68;23.3;23.61;18.65;24.97;27.81;29.33;31.48;32.44;34.75;36.96;33.51;34.66;34.21;42.14;44.58;47.16;46.53;47.7 24.979999542236328;23.68000030517578;23.299999237060547;23.610000610351562;18.649999618530273;24.969999313354492;27.809999465942383;29.329999923706055;31.479999542236328;32.44000244140625;34.75;36.96000289916992;33.5099983215332;34.65999984741211;34.209999084472656;42.13999938964844;44.58000183105469;47.15999984741211;46.529998779296875;47.70000076293945 16.130001068115234;17.240001678466797;17.240001678466797;16.720001220703125;17.149999618530273;18.309999465942383;18.464999198913574;20.054999351501465;22.8799991607666;21.540000915527344;25.630000114440918;27.44499969482422;25.059999465942383;25.630000114440918;26.56999969482422;29.164999961853027;32.97500038146973;34.43499946594238;38.18000030517578;33.85999870300293 False 20.0 20.0 0.0 0.2774555683135986 2.9463987350463867 1.74 0.2527 0.203 3.0 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 8.96 7343.0 1.0905613978370734 22.27822968058149 18.459999084472656 1.74 1.74 ? 5YWX True 0.0496999999999999 False False 5YWX_GSH_J 5ywx 2017-11-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.74 5ywx__1__1.A_1.B__1.J_1.K 5ywx 1 holo 37 21 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.J;1.K B;B 2;3 5ywx__1__1.J 1 J GSH SMALLMOLECULE cofactor 10 -1.71295;18.030649999999998;-27.919850000000004 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 14 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.S;1.K B;B 6;3 1.B_62_61;1.B_13_12;1.B_63_62;1.B_64_63;1.B_50_49;1.B_49_48;1.B_42_41;1.A_96_95 1.A_92_91;1.A_96_95;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98 15.0 0.93 18.0 1.33 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['112.17', '110.95'] ['45.13', '44.28'] ['2.29', '0.92'] ['1.75', '2.11'] ['144.62', '-37.51'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.22'] ['1.55'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '372', '2669', '366', '34'] ['113.38', '113.04', '122.02', '116.54', '114.19'] ['3.41', '2.23', '1.83', '2.02', '1.12'] ['0.07', '0.02', '0.01', '0.04', '0.00'] ['2.00', '-2.04', '-2.19', '2.21', '2.22'] ['120.21', '108.49', '118.01', '120.99', '116.69'] Fail GSH -1011294 9 5YWX__M__GSH 0.857 0.205 33.3 1.0 20.0 1.0 C 202.0 M 2.0 . True 0.097;0.142;0.118;0.117;0.084;0.167;0.086;0.107;0.121;0.247;0.275;0.163;0.217;0.093;0.095;0.152;0.096;0.101;0.102;0.105;0.083;0.089;0.118;0.087;0.09;0.119;0.127;0.209;0.137;0.098;0.097;0.105;0.084;0.09;0.09;0.031;0.282 0.225;1.448;0.474;0.02;-0.107;0.852;-0.077;0.262;0.636;2.233;5.656;0.513;3.134;0.076;0.107;0.341;-0.032;0.152;0.128;0.168;-0.514;-0.138;0.542;-0.054;-0.193;0.227;0.592;3.68;1.072;0.252;0.171;-0.008;-0.17;-0.26;-0.26;nan;nan 0.904;0.844;0.894;0.891;0.967;0.857;0.942;0.915;0.866;0.709;0.588;0.703;0.696;0.922;0.937;0.925;0.96;0.939;0.927;0.93;0.958;0.961;0.899;0.94;0.946;0.927;0.881;0.757;0.855;0.936;0.929;0.947;0.943;0.951;0.963;0.98;0.745 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.02;24.04;25.65;27.8;23.32;22.24;21.61;21.0;20.47;20.14;20.88;20.34;27.82;29.41;32.21;32.98;30.09;31.03;32.35;31.01;32.22;29.57;31.69;30.02;29.68;25.71;23.66;32.11;34.44;40.43;38.67;23.75;21.93;20.48;19.07;22.79;23.86;23.28;23.68;24.52;25.49;24.86;19.35;20.6;18.52;16.46;19.19;19.5;19.4;20.36;20.97;23.18;24.79;27.27;28.54;27.09;30.48;17.45;17.76;16.92;17.63;17.68;15.78;15.81;15.92;15.51;15.25;15.56;15.16;14.93;15.59;17.31;18.22;19.42;16.84;16.43;17.61;16.81;58.0;61.55;61.83;62.72;63.64;66.69;68.85;71.47;66.83;60.07;60.25;59.25;57.84;58.92;57.5;57.7;54.59;56.56;55.45;53.85;51.73;53.58;51.69;40.77;41.47;41.77;37.79;40.96;39.45;39.28;39.76;39.96;38.62;35.01;33.4;28.44;33.67;34.36;33.51;34.25;22.11;21.04;21.21;20.84;20.07;18.42;19.09;18.41;19.23;18.27;18.65;22.32;22.61;22.94;23.02;21.8;23.69;21.39;20.47;25.23;28.48;32.43;34.86;36.77;21.6;22.7;21.51;20.84;23.55;25.41;24.61;26.59;21.33;21.63;22.45;22.98;22.22;21.48;21.69;22.15;22.5;21.85;23.16;23.77;24.21;23.05;24.77;15.87;14.11;13.49;12.0;14.73;14.7;15.41;14.92;14.93;15.26;13.01;12.44;12.25;11.57;11.62;11.66;11.99;11.36;12.37;13.85;13.97;14.19;14.08;14.93;15.77;12.96;12.27;12.34;12.51;12.51;13.0;14.33;12.93;12.1;12.44;11.63;12.39;12.42;11.82;12.69;11.96;12.02;12.58;12.18;13.94;12.27;14.58;17.34;18.05;19.2;17.1;18.28;18.09;17.22;28.34;29.27;31.96;34.08;28.92;27.78;46.17;44.71;44.98;40.94;44.18;42.65;41.79;40.33;41.7;40.45;39.76;39.17;37.86;39.14;47.5;51.66;55.65;57.37;52.34;13.38;13.11;13.5;13.35;14.26;15.99;17.88;16.49;18.41;17.4;17.73;16.09;9.72;10.11;9.82;9.6;10.14;10.6;11.34;10.87;11.1;12.89;14.7;19.01;15.47;10.16;10.11;10.14;10.24;10.52;10.92;10.25;9.11;10.19;10.35;12.02;10.54;12.25;13.88;13.18;11.49;12.23;12.03;12.01;13.49;15.39;18.75;14.8;21.03;37.83;39.47;36.26;38.44;75.65;46.32;37.57;54.84;43.0;79.14;95.22;92.95;92.19;92.93;92.16;90.04;83.84;79.35;75.14;71.65;63.02;53.22;49.09;42.92;48.27;44.59;39.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1;27 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;27 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWX_C:TYR.7-.;5YWX_C:PHE.8-.;5YWX_C:MET.10-.;5YWX_C:ARG.11-.;5YWX_C:GLY.12-.;5YWX_C:ARG.13-.;5YWX_C:ALA.14-.;5YWX_C:ILE.16-.;5YWX_C:ILE.17-.;5YWX_C:GLN.35-.;5YWX_C:TRP.38-.;5YWX_C:LYS.42-.;5YWX_C:LEU.45-.;5YWX_C:PHE.47-.;5YWX_C:GLY.48-.;5YWX_C:LYS.49-.;5YWX_C:ILE.50-.;5YWX_C:PRO.51-.;5YWX_C:ILE.52-.;5YWX_C:HIS.61-.;5YWX_C:GLN.62-.;5YWX_C:SER.63-.;5YWX_C:LEU.64-.;5YWX_C:ALA.65-.;5YWX_C:ILE.66-.;5YWX_C:ASP.95-.;5YWX_C:SER.99-.;5YWX_C:TRP.103-.;5YWX_C:ALA.104-.;5YWX_C:TYR.151-.;5YWX_D:ALA.89-.;5YWX_D:ASP.92-.;5YWX_D:THR.93-.;5YWX_D:ASP.95-.;5YWX_D:ASP.96-.;5YWX_L:MG..-.;5YWX_N:93C..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 25.21;24.28;23.97;18.74;23.13;26.18;28.66;30.47;29.2;32.44;33.03;35.77;33.77;34.44;33.23;39.03;43.81;49.51;49.78;51.3 25.21000099182129;24.280000686645508;23.969999313354492;18.740001678466797;23.130001068115234;26.18000030517578;28.65999984741211;30.469999313354492;29.200000762939453;32.44000244140625;33.029998779296875;35.77000045776367;33.77000045776367;34.44000244140625;33.22999954223633;39.029998779296875;43.80999755859375;49.5099983215332;49.78000259399414;51.29999923706055 17.220001220703125;19.204999923706055;19.295000076293945;19.190000534057617;19.100000381469727;21.434999465942383;21.660000801086426;23.559999465942383;25.220001220703125;24.700000762939453;30.469999313354492;32.220001220703125;28.93000030517578;29.829999923706055;30.469999313354492;33.77000045776367;34.650001525878906;39.60500144958496;39.45000076293945;48.5049991607666 False 20.0 20.0 0.0 0.2626378536224365 2.9463987350463867 1.74 0.2527 0.203 3.0 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 8.96 7343.0 1.0905613978370734 22.27822968058149 18.459999084472656 1.74 1.74 ? 5YWX True 0.0496999999999999 False False 5YWX_GSH_M 5ywx 2017-11-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.74 5ywx__2__1.C_1.D__1.M_1.N 5ywx 2 holo 38 21 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.M;1.N C;C 2;3 5ywx__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 21.9546;-17.656100000000002;27.991999999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_95_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.N;1.T C;C 3;6 1.C_63_62;1.C_62_61;1.C_13_12;1.C_50_49;1.C_64_63;1.C_49_48;1.C_95_94;1.C_42_41;1.D_96_95 1.C_7_6;1.C_8_7;1.C_10_9;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98;1.C_104_103;1.D_92_91;1.D_96_95 15.0 0.79 18.0 0.89 23.0 ['O12,C1,CA1,N1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '285', '285'] ['119.98', '105.73', '105.19'] ['50.01', '37.93', '37.85'] ['0.19', '4.53', '3.57'] ['4.73', '0.70', '1.05'] ['-23.88', '-134.57', '46.47'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.58'] ['-2.09'] ['108.31'] Fail GSH -1011296 11 5YWX__O__GSH 0.829 0.228 30.64 1.0 20.0 1.0 D 301.0 O 2.0 . True 0.098;0.092;0.097;0.119;0.107;0.145;0.098;0.099;0.157;0.132;0.074;0.131;0.103;0.13;0.101;0.263;0.146;0.123;0.115;0.082;0.065;0.167;0.109;0.12;0.1;0.095;0.11;0.127;0.112;0.098;0.104;0.09;0.122;0.101;0.128;0.089;0.031;0.16 0.194;-0.227;0.113;0.227;0.025;1.532;0.252;0.244;1.311;0.27;-0.303;0.253;0.306;0.877;0.102;2.501;1.793;-0.113;0.463;-0.232;-0.479;0.576;0.316;0.539;0.075;-0.019;-0.062;0.592;0.385;0.194;0.182;-0.26;0.496;0.446;0.869;0.008;nan;nan 0.923;0.926;0.962;0.927;0.888;0.835;0.976;0.946;0.921;0.959;0.978;0.881;0.974;0.97;0.947;0.659;0.837;0.886;0.881;0.96;0.965;0.877;0.966;0.911;0.958;0.95;0.97;0.942;0.933;0.958;0.959;0.951;0.892;0.932;0.865;0.969;0.98;0.893 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.5;8.58;9.49;9.28;8.57;10.78;11.02;11.49;11.36;11.8;12.32;13.24;12.52;11.33;11.94;12.46;12.4;12.79;13.71;13.02;14.58;17.34;18.05;19.2;17.1;18.28;18.09;17.22;19.82;20.33;21.47;22.03;20.47;20.05;21.58;20.64;23.4;24.27;23.79;22.63;24.68;26.22;27.44;26.71;28.08;27.65;27.33;7.2;6.91;7.56;7.0;6.99;6.81;6.79;6.52;7.05;6.55;6.89;6.96;8.54;9.63;9.74;8.93;11.02;11.93;12.87;13.07;13.89;14.11;14.34;10.78;11.18;9.55;8.6;14.83;18.52;23.21;19.03;8.75;8.01;8.08;7.39;8.63;8.5;8.45;8.3;8.95;9.44;8.84;7.68;7.84;7.9;7.56;8.55;8.73;8.04;7.57;9.36;11.33;13.33;16.55;17.63;18.96;20.65;7.3;6.87;6.57;5.77;6.91;6.74;6.07;6.02;5.63;6.42;6.68;6.13;6.76;5.74;6.24;6.26;6.15;6.42;6.39;6.52;6.7;28.41;33.09;34.71;36.62;35.89;38.31;42.77;44.12;45.07;31.5;32.61;34.45;33.39;33.27;34.61;34.85;32.84;35.29;33.42;31.65;32.31;31.17;31.55;29.51;29.31;29.68;26.13;27.63;26.95;28.78;28.96;30.15;24.86;20.84;20.16;19.21;21.2;20.76;20.73;20.69;14.58;15.44;15.81;17.44;15.4;14.7;14.67;14.74;14.1;14.25;13.96;16.28;15.47;15.94;16.5;14.2;13.92;12.02;11.3;15.81;19.08;22.26;24.04;24.17;10.5;9.57;8.83;8.38;10.16;10.46;10.51;11.16;7.96;7.69;7.08;6.45;7.48;7.97;8.08;7.07;7.17;7.48;6.91;7.45;7.69;7.67;8.35;8.15;8.56;8.17;7.78;9.05;9.49;10.01;9.75;10.15;10.36;8.19;8.53;8.59;7.47;8.81;9.09;9.86;10.16;10.73;8.33;8.87;8.07;7.77;9.68;11.71;8.03;8.27;8.15;8.39;8.72;9.13;9.72;9.4;8.36;8.49;8.34;9.06;8.59;8.71;8.52;8.84;8.7;8.56;8.93;8.78;8.92;9.11;10.19;10.35;12.02;10.54;12.25;13.88;13.18;14.69;17.16;18.85;21.44;17.23;19.33;16.48;17.48;19.43;20.4;16.46;15.66;15.73;15.29;15.79;15.42;15.3;15.19;15.94;15.89;21.46;24.06;26.04;26.23;24.26;7.37;7.12;6.87;6.44;7.37;7.44;8.07;7.96;8.23;8.85;8.53;9.09;21.03;14.73;15.41;14.22;15.4;32.6;16.66;15.92;20.56;15.63;36.14;38.22;39.7;40.74;40.82;40.78;38.73;36.23;34.35;32.83;28.39;24.65;20.07;18.3;15.93;17.98;16.68;15.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YWX_C:ALA.89-.;5YWX_C:ASP.92-.;5YWX_C:THR.93-.;5YWX_C:ASP.95-.;5YWX_C:ASP.96-.;5YWX_C:PHE.97-.;5YWX_D:TYR.7-.;5YWX_D:PHE.8-.;5YWX_D:MET.10-.;5YWX_D:ARG.11-.;5YWX_D:GLY.12-.;5YWX_D:ARG.13-.;5YWX_D:ALA.14-.;5YWX_D:ILE.16-.;5YWX_D:ILE.17-.;5YWX_D:GLN.35-.;5YWX_D:TRP.38-.;5YWX_D:LYS.42-.;5YWX_D:LEU.45-.;5YWX_D:PHE.47-.;5YWX_D:GLY.48-.;5YWX_D:LYS.49-.;5YWX_D:ILE.50-.;5YWX_D:PRO.51-.;5YWX_D:ILE.52-.;5YWX_D:HIS.61-.;5YWX_D:GLN.62-.;5YWX_D:SER.63-.;5YWX_D:LEU.64-.;5YWX_D:ALA.65-.;5YWX_D:ILE.66-.;5YWX_D:ASP.95-.;5YWX_D:SER.99-.;5YWX_D:TRP.103-.;5YWX_D:ALA.104-.;5YWX_D:TYR.151-.;5YWX_L:MG..-.;5YWX_P:93C..-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 19.71;20.51;19.34;18.84;13.72;22.74;25.53;28.51;31.23;28.11;29.26;32.46;24.07;29.27;27.91;39.18;42.98;49.74;57.03;52.64 19.71000099182129;20.510000228881836;19.34000015258789;18.84000015258789;13.720000267028809;22.740001678466797;25.530000686645508;28.510000228881836;31.23000144958496;28.110000610351562;29.260000228881836;32.46000289916992;24.06999969482422;29.270000457763672;27.90999984741211;39.18000030517578;42.980003356933594;49.7400016784668;57.029998779296875;52.63999938964844 13.710000038146973;12.460000038146973;11.300000190734863;10.190000534057617;9.790000438690186;13.920000076293945;13.920000076293945;16.524999618530273;19.019999504089355;15.8100004196167;18.299999237060547;19.324999809265137;18.260000228881836;15.929999351501465;15.645000457763672;24.649999618530273;28.25;28.959999084472656;31.170000076293945;28.110000610351562 False 20.0 20.0 0.0 0.2670042514801025 2.9463987350463867 1.74 0.2527 0.203 3.0 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.06 8.96 7343.0 1.0905613978370734 22.27822968058149 18.459999084472656 1.74 1.74 ? 5YWX True 0.0496999999999999 False True 5YWX_GSH_O 5ywx 2017-11-30 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 8.5 1.74 5ywx__2__1.C_1.D__1.O_1.P 5ywx 2 holo 40 21 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O;1.P D;D 2;3 5ywx__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 12.59015;-0.4951499999999999;19.1312 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 13 1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.D_49_type:hydrophobic_contacts;1.D_95_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.U;1.P D;D 6;3 1.D_95_94;1.D_62_61;1.D_13_12;1.D_63_62;1.D_64_63;1.D_50_49;1.D_49_48;1.C_96_95 1.C_92_91;1.C_96_95;1.D_7_6;1.D_8_7;1.D_10_9;1.D_13_12;1.D_38_37;1.D_45_44;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98;1.D_104_103;1.D_151_150 15.0 0.78 18.0 1.51 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['76.67'] ['38.49'] ['6.49'] ['2.59'] ['158.73'] ['O11,C1,CA1', 'O12,C1,CA1', 'OE1,CD1,CG1', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['639', '639', '2669', '85', '34', '655'] ['122.14', '113.38', '122.02', '109.76', '114.19', '121.37'] ['3.53', '3.41', '1.83', '2.06', '1.12', '2.48'] ['0.05', '0.05', '0.01', '0.23', '0.26', '0.10'] ['-2.07', '2.61', '-2.18', '-2.49', '-2.53', '2.01'] ['114.84', '122.27', '118.04', '104.63', '111.35', '126.34'] Pass GSH -1016392 150 4ZBD__C__GSH 0.987 0.074 8.45 1.0 20.0 1.0 A 300.0 C 2.0 . True 0.069;0.139;0.062;0.079;0.075;0.071;0.085;0.075;0.064;0.069;0.065;0.072;0.072;0.071;0.09;0.076;0.075;0.076;0.081;0.072;0.085;0.088;0.073;0.08;0.077;0.074;0.08;0.064;0.069;0.062;0.068;0.067;0.08;0.085;0.064;0.081;0.076;0.214;0.078;0.081;0.085;0.085;0.074;0.076;0.072;0.068;0.071;0.076;0.063;0.074 -0.12;1.792;-0.119;0.182;0.0;0.104;-0.234;0.244;-0.229;-0.548;-0.23;0.129;-0.29;-0.036;0.461;-0.332;0.054;-0.158;0.384;-0.014;0.452;0.095;0.154;0.208;0.319;0.22;0.328;-0.411;0.035;-0.169;0.09;-0.023;0.305;0.582;-0.229;0.233;0.402;4.893;0.177;0.384;0.281;0.452;0.056;0.286;-0.29;0.023;-0.092;-0.332;-0.484;nan 0.984;0.962;0.983;0.992;0.994;0.99;0.982;0.976;0.983;0.982;0.995;0.993;0.99;0.993;0.995;0.995;0.993;0.995;0.995;0.997;0.994;0.992;0.995;0.993;0.989;0.991;0.995;0.994;0.992;0.992;0.983;0.987;0.948;0.933;0.977;0.985;0.988;0.898;0.972;0.994;0.991;0.995;0.994;0.99;0.988;0.991;0.987;0.993;0.992;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;5;8;9;5;10;12;11;10;9;5;12;9;8;10;7;10;6;7;5;10;5;8;13;13;5;10;6;6;15;12;8;13;11;8;15;12;9;6;7;5;8;13;12;13;9;10;12;20 10;4;4;7;8;4;9;11;10;9;8;4;11;8;7;9;6;9;5;6;4;9;4;7;12;12;4;9;5;5;14;11;7;12;10;7;14;11;8;5;6;4;7;12;11;12;8;9;11;20 10;4;4;7;8;4;9;11;10;9;8;4;11;8;7;9;6;9;5;6;4;9;4;7;12;12;4;9;5;5;14;11;7;12;10;7;14;11;8;5;6;4;7;12;11;12;8;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;P;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ZBD_A:HIS.12-.;4ZBD_A:GLY.14-.;4ZBD_A:GLY.15-.;4ZBD_A:PRO.16-.;4ZBD_A:ASN.17-.;4ZBD_A:GLY.18-.;4ZBD_A:LYS.20-.;4ZBD_A:PHE.39-.;4ZBD_A:HIS.44-.;4ZBD_A:LYS.45-.;4ZBD_A:ASN.55-.;4ZBD_A:GLY.56-.;4ZBD_A:ARG.57-.;4ZBD_A:ILE.58-.;4ZBD_A:PRO.59-.;4ZBD_A:GLU.73-.;4ZBD_A:SER.74-.;4ZBD_A:GLN.110-.;4ZBD_A:ALA.111-.;4ZBD_A:SER.112-.;4ZBD_A:GLY.113-.;4ZBD_A:GLN.114-.;4ZBD_A:GLY.115-.;4ZBD_A:PRO.116-.;4ZBD_A:TYR.117-.;4ZBD_A:TYR.118-.;4ZBD_A:GLY.119-.;4ZBD_A:GLN.120-.;4ZBD_A:ALA.121-.;4ZBD_A:ALA.122-.;4ZBD_A:TRP.123-.;4ZBD_A:PHE.124-.;4ZBD_A:VAL.126-.;4ZBD_A:TYR.127-.;4ZBD_A:HIS.128-.;4ZBD_A:PRO.174-.;4ZBD_A:TRP.175-.;4ZBD_A:PHE.182-.;4ZBD_A:LEU.183-.;4ZBD_B:ALA.111-.;4ZBD_B:SER.112-.;4ZBD_B:GLY.113-.;4ZBD_B:PRO.116-.;4ZBD_B:TYR.117-.;4ZBD_B:ARG.138-.;4ZBD_B:TYR.139-.;4ZBD_B:ASN.141-.;4ZBD_B:GLU.142-.;4ZBD_B:ARG.145-.;4ZBD_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 11.29;10.39;11.47;13.3;11.15;8.97;8.78;7.15;7.44;7.1;6.86;6.17;6.36;10.38;12.77;6.3;6.19;5.22;5.63;6.18;13.55;13.55;12.47;10.76;10.76;10.53;10.53;8.52;8.23;12.46;12.46;15.32;7.56;7.42;7.42 11.289999961853027;10.390000343322754;11.469999313354492;13.300000190734863;11.15000057220459;8.969999313354492;8.779999732971191;7.150000095367432;7.440000057220459;7.099999904632568;6.860000133514404;6.170000076293945;6.360000133514404;10.380000114440918;12.769999504089355;6.300000190734863;6.190000057220459;5.21999979019165;5.630000114440918;6.179999828338623;13.550000190734863;13.550000190734863;12.469999313354492;10.760000228881836;10.760000228881836;10.529999732971191;10.529999732971191;8.520000457763672;8.229999542236328;12.460000038146973;12.460000038146973;15.320000648498535;7.559999942779541;7.420000076293945;7.420000076293945 8.729999542236328;8.820000648498535;8.350000381469727;8.59000015258789;8.12000036239624;10.025000095367432;9.729999542236328;8.999999523162842;8.729999542236328;8.15000057220459;7.559999942779541;6.990000247955322;7.039999961853027;7.664999961853027;8.320000171661377;6.480000019073486;6.070000171661377;5.71999979019165;5.460000038146973;5.71999979019165;9.390000343322754;8.350000381469727;8.329999923706055;10.65000057220459;11.15000057220459;10.460000038146973;9.510000228881836;8.389999866485596;7.385000228881836;7.7799999713897705;7.289999961853027;8.610000610351562;6.400000095367432;6.139999866485596;5.87000036239624 False 35.0 20.0 0.0 0.4580450057983398 1.9194190502166748 1.12 0.14 0.12 2.72 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.23 2.74 8056.0 1.0596462826894335 11.5751188863276 8.460000038146973 1.12 1.1 6.7 4ZBD True 0.02 False True 4ZBD_GSH_C 4zbd 2015-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 1.12 4zbd__1__1.A_1.B__1.C_1.D 4zbd 1 artifact 64 31 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.C;1.D A;A 2;2 4zbd__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -3.32145;4.159199999999999;31.04185 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 29 11 1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_57_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_175_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_45_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.A_120_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_120_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_117_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_138_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_138_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_142_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.D;1.H;1.G A;B;A 2;3;3 1.A_175_173;1.A_57_55;1.A_45_43;1.A_120_118;1.A_17_15;1.B_142_140;1.B_138_136;1.B_117_115 1.A_12_10;1.A_15_13;1.A_16_14;1.A_17_15;1.A_20_18;1.A_39_37;1.A_44_42;1.A_45_43;1.A_57_55;1.A_58_56;1.A_110_108;1.A_111_109;1.A_112_110;1.A_114_112;1.A_115_113;1.A_116_114;1.A_117_115;1.A_118_116;1.A_119_117;1.A_120_118;1.A_122_120;1.A_123_121;1.A_127_125;1.A_175_173;1.B_112_110;1.B_117_115;1.B_138_136;1.B_142_140;1.B_145_143 15.0 1.44 12.0 0.91 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.44'] ['16.39'] ['3.46'] ['3.16'] ['-139.90'] ['CD1,N2', 'C2,N3', 'CB2,SG2'] ['1901', '1637', '136'] ['1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01'] ['2.49', '2.55', '-2.22'] ['1.39', '1.39', '1.76'] ['HSG', 'SG2'] ['0.79', '2.80'] ['0.76', '0.56'] ['2', '7'] Pass GSH -1016393 151 4ZBD__D__GSH 0.991 0.074 6.0 1.0 20.0 1.0 A 301.0 D 2.0 . True 0.068;0.069;0.069;0.133;0.139;0.062;0.079;0.075;0.071;0.066;0.085;0.074;0.06;0.065;0.075;0.148;0.063;0.074;0.064;0.069;0.071;0.066;0.065;0.072;0.072;0.071;0.09;0.073;0.077;0.076;0.075;0.074;0.075;0.078;0.076;0.076;0.081;0.072;0.073;0.08;0.08;0.064;0.068;0.085;0.081;0.076;0.079;0.081;0.079;0.09;0.081;0.085;0.085;0.084;0.074;0.076;0.072;0.076;0.063;0.074 0.023;0.011;-0.12;0.709;1.792;-0.119;0.182;0.0;0.104;0.012;-0.234;0.102;-0.437;-0.275;0.244;1.361;-0.094;-0.368;-0.229;-0.548;0.122;-0.207;-0.23;0.129;-0.29;-0.036;0.461;0.151;0.441;-0.332;0.054;-0.023;0.209;0.215;0.143;-0.158;0.384;-0.014;0.154;0.208;0.328;-0.411;0.09;0.582;0.233;0.402;-0.095;0.451;0.378;0.137;0.384;0.281;0.452;0.011;0.056;0.286;-0.29;-0.332;-0.484;nan 0.985;0.992;0.984;0.955;0.962;0.983;0.992;0.994;0.99;0.987;0.982;0.99;0.983;0.976;0.976;0.85;0.983;0.97;0.983;0.982;0.989;0.994;0.995;0.993;0.99;0.993;0.995;0.994;0.993;0.995;0.993;0.995;0.995;0.992;0.993;0.995;0.995;0.997;0.995;0.993;0.995;0.994;0.983;0.933;0.985;0.988;0.993;0.995;0.995;0.995;0.994;0.991;0.995;0.993;0.994;0.99;0.988;0.993;0.992;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.78;5.92;5.23;6.03;6.54;7.23;10.85;8.32;12.85;11.67;13.14;17.8;6.93;7.11;7.85;7.85;13.03;9.98;15.42;14.01;21.36;6.27;5.34;6.74;7.23;6.43;6.11;8.57;7.52;6.41;7.72;7.33;10.28;10.28;10.28;7.07;7.15;8.23;8.92;9.46;9.11;12.52;11.28;12.15;11.08;8.49;8.58;11.35;11.35;13.54;14.58;13.3;8.95;10.4;10.62;12.25;12.52;14.85;18.97;20.68;22.26;10.74;12.49;15.02;15.02;17.82;17.82;22.76;22.76;24.82;24.82;26.71;26.71;26.71;11.58;14.03;13.14;15.07;13.89;16.83;16.83;11.67;10.04;8.29;10.66;14.01;12.05;12.05;7.65;7.09;5.88;7.03;7.68;11.8;8.52;8.5;9.21;9.21;14.16;14.16;10.23;10.23;6.07;5.72;5.02;6.33;6.12;6.24;7.42;6.57;7.29;6.86;7.35;7.35;7.89;7.89;5.75;5.56;5.38;6.3;6.9;6.67;6.67;5.54;6.29;5.85;5.82;6.87;7.26;8.95;7.84;9.69;8.58;8.19;9.63;8.63;9.9;6.65;7.55;8.24;8.24;10.74;11.63;9.83;11.55;10.36;11.89;5.21;4.77;4.99;5.62;5.58;6.05;5.43;5.83;4.95;6.25;5.73;6.69;6.69;7.25;7.25;6.51;6.51;6.99;6.99;5.94;5.94;5.94;5.05;4.82;5.15;5.61;5.09;5.79;5.27;6.06;5.78;6.11;6.95;6.95;6.95;6.33;6.33;6.33;8.51;9.99;10.87;12.52;8.69;9.62;9.39;11.31;10.21;11.99;10.42;10.42;11.55;11.27;11.27;11.27;13.57;13.57;13.57;13.04;15.75;14.22;13.05;19.95;22.9;23.55;26.75;15.64;18.9;23.94;23.94;14.18;12.77;13.5;14.05;12.85;11.05;11.76;11.57;11.53;11.38;11.44;17.02;15.32;15.42;15.42;14.11;13.89;13.84;13.66;13.73;15.75;19.06;18.32;19.92;22.23;25.5;27.69;26.78;29.84;18.9;22.87;26.68;26.68;30.6;30.6;35.81;35.81;13.19;11.71;10.69;9.63;15.83;14.05;14.05;10.4;9.61;9.06;9.73;11.32;14.25;16.97;16.49;19.47;12.48;11.53;13.58;13.58;17.1;17.1;8.6;8.07;7.43;7.17;8.96;9.29;10.62;10.76;11.55;11.31;10.32;9.69;10.75;10.75;12.92;13.86;13.58;7.67;8.48;9.84;11.18;9.88;8.6;8.55;8.2;7.68;9.2;10.18;11.86;11.86;10.31;10.31;10.26;10.26;9.84;9.84;9.21;9.21;9.21;7.7;6.91;6.38;6.51;7.53;6.33;6.47;5.75;6.69;6.12;5.85;5.86;9.24;8.29;9.04;9.04;7.76;6.9;8.03;7.34;7.04;5.68;5.19;5.4;4.98;5.0;4.69;4.98;4.61;6.82;6.23;6.0;6.0;5.53;5.53;4.53;4.46;4.66;5.02;4.75;4.38;4.98;4.56;5.44;5.35;5.7;5.7;5.47;5.47;4.51;4.69;4.87;5.89;5.42;5.63;5.63;4.78;4.45;4.56;5.35;4.44;5.16;5.66;5.46;5.82;7.18;7.61;5.73;5.34;5.33;5.33;6.19;6.19;6.8;6.8;6.56;8.61;8.61;9.13;9.13;4.68;4.63;4.25;5.0;5.15;5.44;6.36;6.27;5.61;5.56;6.18;6.53;6.53;7.63;7.63;7.63;7.52;7.52;7.52;4.31;4.33;4.52;4.94;5.12;4.87;4.41;5.2;6.14;6.14;5.85;5.85;5.29;5.29;4.27;5.42;4.44;5.78;4.97;5.12;6.5;5.97;5.97;5.97;3.6;3.37;3.47;4.3;4.3;4.05;4.76;4.12;4.77;4.42;4.11;5.76;5.31;4.98;4.32;4.05;5.16;5.16;5.71;5.72;4.94;6.91;6.37;5.98;3.29;3.47;3.45;4.0;3.77;3.97;3.5;4.29;4.79;3.94;4.16;4.52;4.52;4.77;4.77;3.36;3.97;3.57;4.02;4.11;4.52;4.04;4.77;4.93;4.93;5.43;3.48;3.41;3.36;4.14;3.84;3.52;5.02;4.12;4.18;4.1;4.61;4.61;4.95;4.95;3.26;3.4;3.78;3.88;3.61;3.91;4.08;4.33;4.33;4.33;3.85;3.99;3.98;3.79;3.53;4.57;5.32;4.81;4.62;4.78;4.23;5.48;5.48;6.38;6.38;6.38;5.77;5.77;5.77;3.63;4.35;3.87;4.38;4.65;5.22;5.66;6.54;4.36;5.22;5.58;6.27;6.27;6.79;6.79;6.79;7.84;7.84;7.84;3.05;3.02;3.68;3.47;3.66;3.72;4.14;5.39;4.39;3.66;3.63;4.4;4.4;4.46;4.46;5.27;5.27;3.11;2.99;3.58;3.58;4.54;3.73;3.59;5.45;5.45;5.45;3.21;3.99;3.86;4.3;3.75;3.94;3.85;4.78;4.5;4.5;4.73;4.44;4.8;4.1;4.72;5.33;5.75;5.75;4.4;4.86;4.39;5.59;5.69;5.4;4.99;5.83;6.83;6.83;6.48;6.48;5.98;5.98;5.22;5.73;4.75;6.4;6.26;6.88;6.88;5.33;5.72;5.77;6.7;6.19;6.48;5.84;7.07;5.47;6.39;6.86;7.43;7.43;7.78;7.78;6.56;6.56;6.82;7.94;8.49;8.86;7.93;9.03;10.05;10.65;11.38;11.85;13.15;14.03;14.94;15.95;8.19;9.53;9.51;9.51;12.06;13.65;15.78;16.83;17.93;19.15;13.69;14.89;13.29;15.61;17.31;20.58;24.01;23.3;26.22;25.7;27.51;29.92;16.43;17.86;20.77;20.77;28.81;27.96;31.47;30.83;35.9;4.85;6.39;5.21;6.26;6.28;7.24;5.39;7.67;7.54;7.54;8.69;8.69;6.47;6.47;4.69;4.33;5.3;5.65;5.23;5.19;5.83;5.92;6.64;7.05;6.5;8.43;8.07;8.24;5.63;5.2;6.28;6.28;6.99;7.97;7.8;10.11;9.68;9.89;3.24;3.26;3.46;3.29;4.07;3.17;4.08;4.82;4.88;3.89;3.91;4.88;4.88;3.81;3.81;5.86;5.86;3.37;3.01;3.18;3.18;3.62;3.07;3.92;3.42;3.3;4.0;3.18;4.02;4.04;3.61;4.34;4.34;4.7;4.11;3.96;4.81;4.83;3.0;3.58;2.88;3.15;3.49;4.09;3.85;4.71;4.49;5.51;5.18;3.59;4.29;4.19;4.19;4.62;5.65;5.39;6.61;6.22;2.78;2.64;2.86;2.7;2.87;3.08;3.68;4.65;3.71;3.34;3.17;3.45;3.45;3.7;3.7;4.45;4.45;2.86;2.97;3.09;3.43;3.82;3.44;3.56;4.59;4.59;4.59;2.97;3.54;3.65;4.34;3.37;4.11;3.56;4.25;4.04;4.04;4.93;3.56;3.75;3.49;5.12;4.27;4.5;4.5;3.42;3.36;3.55;4.56;3.55;4.04;3.39;4.17;3.8;4.11;4.03;4.26;4.26;4.85;4.85;4.56;4.56;3.82;4.24;3.94;5.16;4.99;4.92;4.8;5.08;5.99;5.99;5.9;5.9;5.76;5.76;4.12;4.52;4.72;4.91;5.07;4.36;5.21;5.14;5.16;5.28;4.93;6.65;4.95;5.43;6.09;6.09;6.26;6.16;6.19;6.33;7.98;7.19;6.75;6.32;5.97;6.86;7.16;7.35;8.33;8.86;10.39;9.39;8.63;8.1;8.23;8.23;8.59;8.59;8.82;8.82;10.0;12.47;12.47;11.27;11.27;5.13;5.02;4.03;4.64;5.35;5.47;5.97;7.35;7.52;6.15;6.02;6.41;6.41;6.56;6.56;4.7;4.29;4.78;4.78;5.06;5.36;6.28;6.0;5.9;5.1;6.71;5.64;5.15;6.07;6.07;6.43;6.43;7.54;7.54;7.2;6.11;6.11;8.05;8.05;11.29;10.39;11.47;13.3;11.15;8.97;8.78;7.15;7.44;7.1;6.86;6.17;6.36;10.38;12.77;6.3;6.19;5.22;5.63;6.18;13.55;13.55;12.47;10.76;10.76;10.53;10.53;8.52;8.23;12.46;12.46;15.32;7.56;7.42;7.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;11;10;5;5;8;9;5;15;10;8;9;9;12;10;5;10;11;10;13;9;9;5;12;9;8;6;15;10;7;9;6;9;9;10;6;7;5;8;5;10;15;13;8;15;10;13;12;10;6;7;5;10;8;13;12;10;12;20 12;7;10;9;4;4;7;8;4;14;9;7;8;8;11;9;4;9;10;9;12;8;8;4;11;8;7;5;14;9;6;8;5;8;8;9;5;6;4;7;4;9;14;12;7;14;9;12;11;9;5;6;4;9;7;12;11;9;11;20 12;7;10;9;4;4;7;8;4;14;9;7;8;8;11;9;4;9;10;9;12;8;8;4;11;8;7;5;14;9;6;8;5;8;8;9;5;6;4;7;4;9;14;12;7;14;9;12;11;9;5;6;4;9;7;12;11;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ZBD_A:TYR.10-.;4ZBD_A:THR.11-.;4ZBD_A:HIS.12-.;4ZBD_A:LYS.13-.;4ZBD_A:GLY.14-.;4ZBD_A:GLY.15-.;4ZBD_A:PRO.16-.;4ZBD_A:ASN.17-.;4ZBD_A:GLY.18-.;4ZBD_A:TRP.19-.;4ZBD_A:LYS.20-.;4ZBD_A:VAL.21-.;4ZBD_A:LEU.37-.;4ZBD_A:ASP.38-.;4ZBD_A:PHE.39-.;4ZBD_A:GLN.40-.;4ZBD_A:GLY.42-.;4ZBD_A:GLU.43-.;4ZBD_A:HIS.44-.;4ZBD_A:LYS.45-.;4ZBD_A:TYR.49-.;4ZBD_A:ASN.53-.;4ZBD_A:ASN.55-.;4ZBD_A:GLY.56-.;4ZBD_A:ARG.57-.;4ZBD_A:ILE.58-.;4ZBD_A:PRO.59-.;4ZBD_A:ALA.60-.;4ZBD_A:TRP.72-.;4ZBD_A:GLU.73-.;4ZBD_A:SER.74-.;4ZBD_A:ASN.75-.;4ZBD_A:ALA.76-.;4ZBD_A:ILE.77-.;4ZBD_A:ILE.78-.;4ZBD_A:GLN.110-.;4ZBD_A:ALA.111-.;4ZBD_A:SER.112-.;4ZBD_A:GLY.115-.;4ZBD_A:PRO.116-.;4ZBD_A:GLY.119-.;4ZBD_A:GLN.120-.;4ZBD_A:TRP.123-.;4ZBD_A:TYR.127-.;4ZBD_A:PRO.174-.;4ZBD_A:TRP.175-.;4ZBD_B:GLN.105-.;4ZBD_B:TYR.108-.;4ZBD_B:PHE.109-.;4ZBD_B:GLN.110-.;4ZBD_B:ALA.111-.;4ZBD_B:SER.112-.;4ZBD_B:GLY.113-.;4ZBD_B:GLN.114-.;4ZBD_B:PRO.116-.;4ZBD_B:TYR.117-.;4ZBD_B:ARG.138-.;4ZBD_B:GLU.142-.;4ZBD_B:ARG.145-.;4ZBD_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 4.55;3.5;4.01;4.98;4.4;4.6;4.54;4.55;5.46;4.55;5.69;5.58;5.36;7.28;11.39;5.87;6.96;7.42;7.8;11.46;5.46;5.46;4.19;5.52;5.52;5.45;5.45;5.46;6.83;8.73;8.73;13.67;7.04;8.35;8.35 4.550000190734863;3.5;4.010000228881836;4.980000019073486;4.400000095367432;4.599999904632568;4.539999961853027;4.550000190734863;5.460000038146973;4.550000190734863;5.690000057220459;5.579999923706055;5.360000133514404;7.279999732971191;11.390000343322754;5.87000036239624;6.960000038146973;7.420000076293945;7.800000190734863;11.460000038146973;5.460000038146973;5.460000038146973;4.190000057220459;5.519999980926514;5.519999980926514;5.450000286102295;5.450000286102295;5.460000038146973;6.830000400543213;8.729999542236328;8.729999542236328;13.670000076293945;7.039999961853027;8.350000381469727;8.350000381469727 4.875000238418579;5.119999885559082;5.199999809265137;5.204999923706055;5.21999979019165;5.460000038146973;5.659999847412109;6.190000057220459;6.345000267028809;6.650000095367432;7.420000076293945;7.585000038146973;7.425000190734863;7.519999980926514;7.320000171661377;8.520000457763672;8.729999542236328;8.350000381469727;7.679999828338623;8.964999675750732;4.930000305175781;4.539999961853027;4.965000152587891;5.460000038146973;5.510000228881836;5.759999990463257;5.510000228881836;6.269999980926514;7.519999980926514;7.679999828338623;7.254999876022339;7.269999742507935;8.670000076293945;9.210000038146973;8.550000190734863 False 35.0 20.0 0.0 0.5231633186340332 1.9194190502166748 1.12 0.14 0.12 2.72 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.23 2.74 8056.0 1.0596462826894335 11.5751188863276 8.460000038146973 1.12 1.1 6.7 4ZBD True 0.02 False True 4ZBD_GSH_D 4zbd 2015-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 1.12 4zbd__1__1.A_1.B__1.C_1.D 4zbd 1 artifact 64 31 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.C;1.D A;A 2;2 4zbd__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 0.5122500000000001;6.99375;32.483850000000004 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 35 20 1.A_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_20_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.C;1.G A;A 2;3 1.A_20_18;1.A_57_55;1.A_75_73;1.A_73_71;1.A_45_43;1.A_58_56;1.A_74_72;1.A_17_15;1.A_44_42 1.A_11_9;1.A_12_10;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_19_17;1.A_20_18;1.A_39_37;1.A_44_42;1.A_45_43;1.A_49_47;1.A_53_51;1.A_55_53;1.A_56_54;1.A_57_55;1.A_58_56;1.A_59_57;1.A_72_70;1.A_73_71;1.A_74_72;1.A_75_73;1.A_77_75;1.A_110_108;1.A_111_109;1.A_115_113;1.A_116_114;1.A_175_173;1.B_108_106;1.B_109_107;1.B_112_110;1.B_113_111;1.B_117_115;1.B_145_143 15.0 1.23 12.0 0.62 15.0 ['CD1,N2'] ['1901'] ['1.34'] ['0.02'] ['0.00'] ['2.64'] ['1.39'] ['HSG', 'SG2'] ['0.79', '2.80'] ['0.76', '0.56'] ['2', '7'] Pass GSH -1016394 152 4ZBD__E__GSH 0.987 0.082 5.84 1.0 20.0 1.0 B 300.0 E 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;12;10;6;7;5;10;8;13;12;10;12;13;8;11;10;5;5;8;9;5;15;10;8;9;12;10;5;10;11;10;13;9;9;5;12;9;8;6;15;10;7;9;6;9;9;10;6;7;5;8;5;10;15;7;8;15;20 9;12;11;9;5;6;4;9;7;12;11;9;11;12;7;10;9;4;4;7;8;4;14;9;7;8;11;9;4;9;10;9;12;8;8;4;11;8;7;5;14;9;6;8;5;8;8;9;5;6;4;7;4;9;14;6;7;14;20 9;12;11;9;5;6;4;9;7;12;11;9;11;12;7;10;9;4;4;7;8;4;14;9;7;8;11;9;4;9;10;9;12;8;8;4;11;8;7;5;14;9;6;8;5;8;8;9;5;6;4;7;4;9;14;6;7;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ZBD_A:GLN.105-.;4ZBD_A:TYR.108-.;4ZBD_A:PHE.109-.;4ZBD_A:GLN.110-.;4ZBD_A:ALA.111-.;4ZBD_A:SER.112-.;4ZBD_A:GLY.113-.;4ZBD_A:GLN.114-.;4ZBD_A:PRO.116-.;4ZBD_A:TYR.117-.;4ZBD_A:ARG.138-.;4ZBD_A:GLU.142-.;4ZBD_A:ARG.145-.;4ZBD_B:TYR.10-.;4ZBD_B:THR.11-.;4ZBD_B:HIS.12-.;4ZBD_B:LYS.13-.;4ZBD_B:GLY.14-.;4ZBD_B:GLY.15-.;4ZBD_B:PRO.16-.;4ZBD_B:ASN.17-.;4ZBD_B:GLY.18-.;4ZBD_B:TRP.19-.;4ZBD_B:LYS.20-.;4ZBD_B:VAL.21-.;4ZBD_B:LEU.37-.;4ZBD_B:PHE.39-.;4ZBD_B:GLN.40-.;4ZBD_B:GLY.42-.;4ZBD_B:GLU.43-.;4ZBD_B:HIS.44-.;4ZBD_B:LYS.45-.;4ZBD_B:TYR.49-.;4ZBD_B:ASN.53-.;4ZBD_B:ASN.55-.;4ZBD_B:GLY.56-.;4ZBD_B:ARG.57-.;4ZBD_B:ILE.58-.;4ZBD_B:PRO.59-.;4ZBD_B:ALA.60-.;4ZBD_B:TRP.72-.;4ZBD_B:GLU.73-.;4ZBD_B:SER.74-.;4ZBD_B:ASN.75-.;4ZBD_B:ALA.76-.;4ZBD_B:ILE.77-.;4ZBD_B:ILE.78-.;4ZBD_B:GLN.110-.;4ZBD_B:ALA.111-.;4ZBD_B:SER.112-.;4ZBD_B:GLY.115-.;4ZBD_B:PRO.116-.;4ZBD_B:GLY.119-.;4ZBD_B:GLN.120-.;4ZBD_B:TRP.123-.;4ZBD_B:SER.171-.;4ZBD_B:PRO.174-.;4ZBD_B:TRP.175-.;4ZBD_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 35.0 20.0 0.0 False 4.01;3.4;3.84;3.95;4.65;3.83;4.1;4.11;5.68;4.01;4.76;4.89;4.9;7.22;10.53;6.4;7.54;7.53;13.23;8.2;4.82;4.82;4.07;4.6;4.6;4.92;4.92;4.82;5.71;8.66;8.66;12.64;7.68;9.05;9.05 4.010000228881836;3.4000000953674316;3.8399999141693115;3.950000047683716;4.650000095367432;3.8299999237060547;4.099999904632568;4.110000133514404;5.679999828338623;4.010000228881836;4.759999752044678;4.890000343322754;4.900000095367432;7.21999979019165;10.529999732971191;6.400000095367432;7.539999961853027;7.53000020980835;13.229999542236328;8.199999809265137;4.820000171661377;4.820000171661377;4.070000171661377;4.599999904632568;4.599999904632568;4.920000076293945;4.920000076293945;4.820000171661377;5.710000038146973;8.660000801086426;8.660000801086426;12.640000343322754;7.679999828338623;9.050000190734863;9.050000190734863 4.5950000286102295;4.789999961853027;4.749999761581421;4.739999771118164;4.650000095367432;5.174999952316284;5.430000305175781;5.890000343322754;6.010000228881836;6.269999980926514;7.065000057220459;7.390000343322754;7.345000267028809;7.0;6.539999961853027;8.210000038146973;8.660000801086426;8.505000114440918;8.979999542236328;7.880000114440918;4.5950000286102295;4.710000038146973;4.749999761581421;5.264999866485596;5.224999904632568;5.430000305175781;5.360000371932983;5.87000036239624;7.310000419616699;7.37000036239624;6.570000171661377;6.350000381469727;8.479999542236328;8.569999694824219;8.949999809265137 False 35.0 20.0 0.0 0.507267951965332 1.9194190502166748 1.12 0.14 0.12 2.72 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.23 2.74 8056.0 1.0596462826894335 11.5751188863276 8.460000038146973 1.12 1.1 6.7 4ZBD True 0.02 False True 4ZBD_GSH_E 4zbd 2015-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 1.12 4zbd__1__1.A_1.B__1.E_1.F 4zbd 1 artifact 64 36 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.E;1.F B;B 2;2 4zbd__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 5.20785;-4.01815;14.9301 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 34 22 1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_20_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_20_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_110_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_73_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.B_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_112_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.H;1.F;1.G B;B;A 3;2;3 1.B_74_72;1.B_110_108;1.B_57_55;1.B_58_56;1.B_20_18;1.B_45_43;1.B_73_71;1.B_44_42;1.B_17_15;1.B_75_73;1.A_112_110 1.A_108_106;1.A_109_107;1.A_112_110;1.A_113_111;1.A_117_115;1.A_145_143;1.B_11_9;1.B_12_10;1.B_15_13;1.B_16_14;1.B_17_15;1.B_18_16;1.B_19_17;1.B_20_18;1.B_39_37;1.B_44_42;1.B_45_43;1.B_49_47;1.B_53_51;1.B_55_53;1.B_56_54;1.B_57_55;1.B_58_56;1.B_59_57;1.B_72_70;1.B_73_71;1.B_74_72;1.B_75_73;1.B_77_75;1.B_110_108;1.B_111_109;1.B_115_113;1.B_116_114;1.B_175_173 15.0 1.13 12.0 0.63 15.0 ['C2,N3'] ['1637'] ['1.33'] ['0.02'] ['0.00'] ['2.13'] ['1.38'] ['CB2', 'SG2', 'HSG'] ['2.19', '2.74', '0.84'] ['0.53', '0.52', '0.83'] ['9', '10', '0'] Pass GSH -1016395 153 4ZBD__F__GSH 0.987 0.075 8.02 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.081;0.072;0.085;0.08;0.077;0.07;0.076;0.077;0.068;0.067;0.071;0.083;0.067;0.066;0.067;0.074;0.072;0.089;0.068;0.069;0.064;0.069;0.075;0.088;0.077;0.078;0.086;0.09;0.081;0.085;0.085;0.084;0.071;0.074;0.076;0.086;0.088;0.073;0.075;0.061;0.088;0.087;0.125;0.079;0.075;0.075;0.083;0.082 0.384;-0.014;0.452;0.208;0.319;-0.333;0.286;0.046;-0.474;-0.398;-0.076;0.402;0.005;-0.147;-0.184;0.179;-0.489;0.712;-0.142;-0.548;-0.253;0.055;-0.226;0.573;0.132;-0.297;0.303;0.137;0.384;0.281;0.452;0.011;0.104;0.056;0.286;0.615;0.526;-0.222;0.209;-0.198;0.871;0.542;1.898;0.182;0.363;0.244;0.348;nan 0.995;0.997;0.994;0.993;0.989;0.99;0.989;0.991;0.992;0.992;0.987;0.982;0.989;0.992;0.991;0.992;0.991;0.971;0.984;0.981;0.995;0.992;0.987;0.99;0.992;0.995;0.996;0.995;0.994;0.991;0.995;0.993;0.996;0.994;0.99;0.991;0.992;0.993;0.993;0.992;0.983;0.96;0.948;0.992;0.991;0.987;0.981;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.11;2.99;3.58;3.58;4.54;3.73;3.59;5.45;5.45;5.45;3.21;3.99;3.86;4.3;3.75;3.94;3.85;4.78;4.5;4.5;4.73;3.81;3.83;3.67;5.44;4.57;4.6;4.6;4.4;4.86;4.39;5.59;5.69;5.4;4.99;5.83;6.83;6.83;6.48;6.48;5.98;5.98;4.52;4.88;4.79;5.77;5.6;5.06;6.31;5.61;6.27;5.44;5.46;6.81;5.42;5.86;6.72;6.72;7.57;6.73;7.53;6.52;8.17;6.49;5.96;5.84;6.21;6.32;6.66;7.67;7.25;6.87;8.38;7.81;7.79;7.16;7.58;7.58;7.99;7.99;9.2;9.2;8.7;10.06;10.06;9.37;9.37;5.84;6.13;5.71;6.39;6.33;5.7;5.83;6.73;6.88;6.37;6.53;8.01;7.0;7.36;7.6;7.6;7.0;8.08;8.25;7.65;9.61;6.77;7.17;6.19;6.3;9.39;13.89;16.39;16.64;8.12;8.61;11.26;11.26;19.96;19.96;5.76;5.59;4.99;5.65;5.47;5.96;6.45;7.9;8.5;6.91;6.7;6.56;6.56;7.15;7.15;5.12;5.84;5.6;5.32;6.02;6.15;6.45;6.69;5.78;6.01;7.17;6.15;7.01;7.22;7.22;7.39;7.39;7.74;7.74;8.02;7.22;7.22;8.61;8.61;6.39;5.77;6.21;7.33;7.46;7.92;9.8;9.11;10.4;10.76;7.67;6.92;8.95;8.95;10.94;12.47;12.91;8.43;10.11;8.97;10.72;10.12;12.13;12.13;8.48;7.75;6.54;8.14;10.17;9.31;9.31;6.35;6.11;5.42;6.53;6.14;11.6;7.77;7.34;7.37;7.37;13.93;13.93;9.32;9.32;5.59;5.24;4.96;6.19;6.16;5.64;7.13;7.0;6.7;6.29;7.39;7.39;8.4;8.4;4.58;4.47;4.87;6.09;5.49;5.37;5.37;4.56;4.74;3.97;4.98;5.47;5.3;5.04;5.27;4.44;5.47;5.69;6.57;6.57;6.36;6.36;6.05;6.05;6.33;6.33;5.32;5.32;5.32;15.88;15.73;17.2;16.28;15.38;13.4;13.31;13.38;13.51;14.66;13.71;19.05;18.87;18.46;18.46;15.97;16.06;16.21;17.59;16.45;8.12;8.22;7.4;7.34;8.98;9.68;11.07;11.47;13.04;13.89;9.74;9.87;10.78;10.78;13.77;15.65;16.67;7.84;8.59;9.24;11.12;9.36;10.08;9.22;9.57;8.85;9.41;10.31;11.24;11.24;12.1;12.1;11.07;11.07;11.49;11.49;10.61;10.61;10.61;5.08;5.23;4.73;5.25;5.12;4.73;5.13;4.64;6.1;6.27;6.14;6.14;5.57;5.57;4.9;5.5;5.1;5.78;5.87;6.6;6.6;4.74;4.46;4.67;4.99;4.52;5.37;6.1;5.82;6.25;7.35;7.14;5.69;5.35;5.43;5.43;6.45;6.45;7.31;7.31;6.99;8.82;8.82;8.57;8.57;4.28;4.17;4.05;4.38;4.52;5.01;6.17;5.38;5.14;5.0;5.43;6.01;6.01;7.41;7.41;7.41;6.46;6.46;6.46;3.97;4.21;4.18;4.59;4.66;4.57;4.5;5.06;5.59;5.59;5.48;5.48;5.4;5.4;3.41;3.14;3.07;3.96;3.24;4.4;3.43;4.2;4.74;4.09;3.76;3.89;3.89;5.27;5.27;3.13;3.57;3.25;3.61;3.73;3.92;3.76;4.28;4.48;4.48;4.71;2.78;2.64;2.86;2.7;2.87;3.08;3.68;4.65;3.71;3.34;3.17;3.45;3.45;3.7;3.7;4.45;4.45;2.86;2.97;3.09;3.43;3.82;3.44;3.56;4.59;4.59;4.59;2.97;3.54;3.65;4.34;3.37;4.11;3.56;4.25;4.04;4.04;4.93;3.56;3.75;3.49;5.12;4.27;4.5;4.5;3.42;3.36;3.55;4.56;3.55;4.04;3.39;4.17;3.8;4.11;4.03;4.26;4.26;4.85;4.85;4.56;4.56;3.69;4.12;3.97;4.58;4.43;4.94;4.94;3.82;4.24;3.94;5.16;4.99;4.92;4.8;5.08;5.99;5.99;5.9;5.9;5.76;5.76;4.12;4.52;4.72;4.91;5.07;4.36;5.21;5.14;5.16;5.28;4.93;6.65;4.95;5.43;6.09;6.09;6.26;6.16;6.19;6.33;7.98;3.88;4.41;4.12;5.36;4.49;3.61;3.7;3.95;3.46;3.84;3.79;4.43;4.66;5.3;5.39;5.39;4.44;4.73;4.15;4.61;5.31;4.25;4.83;4.71;5.38;5.11;5.79;5.79;4.35;5.1;5.59;6.25;5.28;5.36;5.67;6.12;5.48;5.22;6.12;6.33;6.33;6.43;6.43;6.58;6.58;5.07;5.34;5.91;7.28;6.91;6.09;6.41;8.29;8.29;8.29;5.96;6.53;6.9;7.98;7.27;7.15;7.84;8.72;8.72;8.72;6.08;6.53;6.33;8.03;6.31;7.02;7.67;8.28;9.63;10.05;9.57;11.42;12.77;13.47;7.29;7.84;7.57;7.57;9.2;11.55;11.49;13.7;15.33;16.16;14.09;14.64;14.34;17.44;15.78;16.96;15.86;16.91;17.57;18.93;20.35;20.35;20.35;19.03;19.03;19.03;11.92;12.0;9.76;12.02;13.57;14.67;16.72;16.72;19.37;19.89;20.62;23.85;14.31;14.4;16.28;16.28;20.07;20.06;23.24;23.87;28.62;3.63;3.67;3.17;4.46;4.18;5.42;4.14;4.4;5.02;5.02;6.5;6.5;4.97;4.97;3.51;3.08;3.6;3.82;3.46;4.4;4.8;4.51;6.35;5.68;5.36;7.9;7.39;7.45;4.21;3.69;4.15;4.15;5.76;7.62;6.43;9.48;8.87;8.94;5.42;5.59;5.81;6.93;6.37;8.17;8.66;9.23;9.98;10.52;11.06;6.51;6.71;7.65;7.65;10.39;11.08;11.98;12.62;13.27;5.24;7.13;8.2;13.16;9.34;10.65;11.76;12.48;6.29;8.56;11.21;11.21;12.78;14.11;14.11;14.11;14.98;14.98;14.98;4.01;3.4;3.84;3.95;4.65;3.83;4.1;4.11;5.68;4.01;4.76;4.89;4.9;7.22;10.53;6.4;7.54;7.53;13.23;8.2;4.82;4.82;4.07;4.6;4.6;4.92;4.92;4.82;5.71;8.66;8.66;12.64;7.68;9.05;9.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;7;5;8;13;12;13;9;10;12;11;5;5;8;9;5;10;12;11;10;9;5;12;9;8;10;7;10;6;7;5;10;5;8;13;13;5;10;6;6;15;8;13;8;15;12;9;20 5;6;4;7;12;11;12;8;9;11;10;4;4;7;8;4;9;11;10;9;8;4;11;8;7;9;6;9;5;6;4;9;4;7;12;12;4;9;5;5;14;7;12;7;14;11;8;20 5;6;4;7;12;11;12;8;9;11;10;4;4;7;8;4;9;11;10;9;8;4;11;8;7;9;6;9;5;6;4;9;4;7;12;12;4;9;5;5;14;7;12;7;14;11;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ZBD_A:ALA.111-.;4ZBD_A:SER.112-.;4ZBD_A:GLY.113-.;4ZBD_A:PRO.116-.;4ZBD_A:TYR.117-.;4ZBD_A:ARG.138-.;4ZBD_A:TYR.139-.;4ZBD_A:ASN.141-.;4ZBD_A:GLU.142-.;4ZBD_A:ARG.145-.;4ZBD_B:HIS.12-.;4ZBD_B:GLY.14-.;4ZBD_B:GLY.15-.;4ZBD_B:PRO.16-.;4ZBD_B:ASN.17-.;4ZBD_B:GLY.18-.;4ZBD_B:LYS.20-.;4ZBD_B:PHE.39-.;4ZBD_B:HIS.44-.;4ZBD_B:LYS.45-.;4ZBD_B:ASN.55-.;4ZBD_B:GLY.56-.;4ZBD_B:ARG.57-.;4ZBD_B:ILE.58-.;4ZBD_B:PRO.59-.;4ZBD_B:GLU.73-.;4ZBD_B:SER.74-.;4ZBD_B:GLN.110-.;4ZBD_B:ALA.111-.;4ZBD_B:SER.112-.;4ZBD_B:GLY.113-.;4ZBD_B:GLN.114-.;4ZBD_B:GLY.115-.;4ZBD_B:PRO.116-.;4ZBD_B:TYR.117-.;4ZBD_B:TYR.118-.;4ZBD_B:GLY.119-.;4ZBD_B:GLN.120-.;4ZBD_B:ALA.121-.;4ZBD_B:ALA.122-.;4ZBD_B:TRP.123-.;4ZBD_B:VAL.126-.;4ZBD_B:TYR.127-.;4ZBD_B:PRO.174-.;4ZBD_B:TRP.175-.;4ZBD_B:PHE.182-.;4ZBD_B:LEU.183-.;4ZBD_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 35.0 20.0 0.0 False 13.45;9.28;10.62;10.15;12.35;8.51;7.32;7.39;7.51;6.75;6.55;5.81;6.35;8.9;12.49;5.76;5.39;4.76;5.85;5.21;16.14;16.14;11.14;10.22;10.22;8.79;8.79;8.1;7.86;10.68;10.68;14.99;6.91;6.47;6.47 13.449999809265137;9.279999732971191;10.620000839233398;10.15000057220459;12.350000381469727;8.510000228881836;7.320000171661377;7.390000343322754;7.510000228881836;6.75;6.550000190734863;5.810000419616699;6.350000381469727;8.899999618530273;12.489999771118164;5.759999752044678;5.390000343322754;4.759999752044678;5.850000381469727;5.210000038146973;16.14000129699707;16.14000129699707;11.140000343322754;10.220000267028809;10.220000267028809;8.789999961853027;8.789999961853027;8.100000381469727;7.860000133514404;10.680000305175781;10.680000305175781;14.989999771118164;6.910000324249268;6.470000267028809;6.470000267028809 8.510000228881836;8.380000114440918;7.990000247955322;7.775000095367432;7.990000247955322;9.164999961853027;8.755000114440918;8.389999866485596;8.239999771118164;7.5350000858306885;7.269999980926514;6.470000267028809;6.470000267028809;7.300000190734863;7.75;6.119999885559082;5.759999752044678;5.360000133514404;5.259999752044678;4.990000247955322;7.990000247955322;9.050000190734863;7.8500001430511475;9.680000305175781;10.055000305175781;9.295000076293945;8.710000038146973;7.674999952316284;6.910000324249268;6.579999923706055;7.2799999713897705;7.7749998569488525;6.099999904632568;5.759999752044678;5.679999828338623 False 35.0 20.0 0.0 0.3984863758087158 1.9194190502166748 1.12 0.14 0.12 2.72 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.23 2.74 8056.0 1.0596462826894335 11.5751188863276 8.460000038146973 1.12 1.1 6.7 4ZBD True 0.02 False True 4ZBD_GSH_F 4zbd 2015-04-14 dimeric X-RAY DIFFRACTION TRANSFERASE 1.12 4zbd__1__1.A_1.B__1.E_1.F 4zbd 1 artifact 64 36 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.E;1.F B;B 2;2 4zbd__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 0.26735;-3.3925000000000005;15.443800000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 30 14 1.B_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_57_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_57_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_175_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_120_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_44_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.B_45_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.A_138_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_138_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_142_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_142_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_145_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_112_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__A0A0R4I981 1.H;1.E;1.G B;B;A 3;2;3 1.A_138_136;1.A_142_140;1.A_112_110;1.A_145_143;1.B_120_118;1.B_175_173;1.B_57_55;1.B_45_43;1.B_44_42;1.B_17_15 1.A_112_110;1.A_116_114;1.A_117_115;1.A_138_136;1.A_142_140;1.A_145_143;1.B_12_10;1.B_15_13;1.B_16_14;1.B_17_15;1.B_20_18;1.B_39_37;1.B_44_42;1.B_45_43;1.B_57_55;1.B_58_56;1.B_110_108;1.B_111_109;1.B_112_110;1.B_114_112;1.B_115_113;1.B_116_114;1.B_117_115;1.B_118_116;1.B_119_117;1.B_120_118;1.B_122_120;1.B_123_121;1.B_127_125;1.B_175_173 15.0 1.35 12.0 0.74 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.55'] ['16.50'] ['3.23'] ['3.16'] ['-140.13'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.10', '2.21'] ['1.40', '1.38'] ['SG2', 'HSG', 'HSG'] ['2.74', '0.84', '2.19'] ['0.52', '0.83', '0.53'] ['10', '0', '9'] Pass GSH -1023683 46 2DSA__E__GSH 0.967 0.117 38.13 1.0 20.0 1.0 A 1224.0 E 2.0 . True 0.117;0.113;0.09;0.117;0.12;0.107;0.141;0.133;0.109;0.133;0.136;0.141;0.149;0.119;0.114;0.144;0.107;0.091;0.119;0.103;0.1;0.101;0.105;0.115;0.084;0.123;0.122;0.113;0.13;0.106;0.145;0.106;0.097;0.11;0.124;0.11;0.171;0.124;0.108;0.132;0.123;0.104;0.112;0.126;0.105;0.144;0.125;0.113;0.128;0.13;0.327 -0.015;-0.099;-0.549;0.029;0.072;0.037;0.323;0.091;-0.161;0.188;0.053;0.252;0.612;-0.588;-0.078;0.312;-0.349;-0.467;0.062;-0.311;-0.478;-0.301;-0.009;-0.083;-0.981;0.13;0.067;-0.058;0.039;-0.454;0.346;-0.275;-0.429;-0.236;-0.519;-0.207;1.048;0.133;-0.317;0.167;0.201;-0.58;-0.27;0.118;-0.473;0.374;0.05;-0.587;-0.01;-0.257;nan 0.97;0.978;0.973;0.957;0.956;0.985;0.987;0.967;0.98;0.974;0.92;0.967;0.943;0.952;0.971;0.975;0.992;0.985;0.956;0.977;0.974;0.985;0.989;0.985;0.982;0.974;0.971;0.982;0.987;0.983;0.982;0.972;0.974;0.98;0.958;0.939;0.973;0.979;0.987;0.977;0.964;0.984;0.969;0.969;0.986;0.976;0.986;0.982;0.977;0.974;0.801 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 36.78;36.68;37.54;36.99;36.18;35.41;34.04;34.54;34.68;34.79;35.67;35.73;38.15;39.35;39.59;39.86;39.86;41.49;42.19;42.01;43.1;41.23;41.36;42.98;40.3;41.14;41.18;40.93;41.76;43.87;40.6;40.42;39.74;40.14;38.92;37.97;37.93;38.24;38.15;37.04;36.78;35.75;35.47;36.67;38.18;34.8;33.93;33.28;33.29;34.22;33.03;33.17;32.75;32.56;33.04;32.57;33.81;33.05;32.75;31.16;31.83;32.24;32.19;31.98;32.0;31.04;42.75;43.15;43.88;43.89;43.05;42.55;42.71;44.67;45.71;45.56;45.7;46.09;48.59;52.21;52.39;45.7;46.34;47.21;47.76;45.84;45.13;45.03;44.85;47.81;48.43;48.43;48.25;48.67;48.21;47.8;47.5;47.51;47.94;48.74;50.58;51.37;52.87;38.21;37.53;37.22;37.11;37.25;36.33;35.99;36.89;36.88;34.88;36.14;34.9;36.61;36.43;36.6;36.18;36.2;36.49;36.19;36.65;33.61;33.31;33.15;32.57;32.87;31.05;29.14;30.65;34.41;34.73;35.18;36.01;34.31;34.76;34.37;34.43;34.56;34.08;33.88;33.27;33.42;33.98;34.43;34.97;34.27;33.25;35.12;34.42;32.86;32.88;32.83;32.57;32.66;33.09;32.81;32.34;32.86;33.23;33.73;33.05;33.2;32.99;32.61;33.83;34.26;34.79;35.35;33.56;33.97;30.4;29.67;29.37;28.83;29.63;29.6;29.49;29.29;28.94;28.97;28.89;27.84;27.73;28.04;27.13;27.64;28.37;28.62;28.87;28.61;28.88;28.23;28.38;28.33;28.88;28.1;28.92;28.47;28.89;28.3;28.34;28.11;28.82;28.16;28.5;28.36;28.34;27.32;27.64;25.22;28.23;28.74;28.8;29.04;28.23;27.11;26.13;26.2;31.31;31.3;31.83;31.97;30.95;30.4;31.8;30.49;31.94;32.51;32.49;31.61;32.13;34.03;32.56;33.28;34.33;35.32;32.97;31.93;36.08;36.49;36.84;36.59;35.73;37.0;35.5;35.94;35.96;37.44;37.95;39.64;40.47;40.67;39.65;41.26;42.76;44.31;45.7;46.86;48.44;49.3;49.1;48.25;50.38;57.08;58.49;59.66;59.5;58.05;57.77;57.15;57.56;57.15;56.74;57.06;31.2;31.4;31.83;31.53;31.06;30.18;30.94;29.77;29.98;30.05;30.26;31.28;34.17;34.17;34.72;34.69;33.86;33.4;33.89;35.18;35.51;35.88;36.22;35.43;34.4;35.52;43.76;44.59;45.59;45.48;43.42;43.23;41.54;40.43;42.55;41.58;39.75;41.08;41.86;41.86;27.63;26.84;27.18;26.37;26.94;27.65;27.41;30.9;22.92;28.83;28.56;29.08;29.53;28.71;28.43;27.54;25.7;29.55;30.31;30.8;31.05;29.89;30.33;30.05;30.89;31.35;30.92;30.39;31.61;31.77;32.13;32.37;31.55;31.31;30.41;30.0;32.57;32.81;33.47;34.29;32.17;33.02;33.32;32.91;33.04;32.73;33.25;33.2;32.89;33.41;33.79;33.81;33.46;32.93;33.37;32.66;35.4;34.15;35.4;36.01;35.66;34.07;34.88;33.32;32.66;35.4;35.63;35.23;35.22;34.94;36.41;37.58;38.14;39.4;40.18;39.5;39.45;40.28;40.07;39.39;39.3;39.03;39.54;40.3;39.08;39.47;39.91;40.22;40.23;40.46;41.41;40.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;7;5;6;7;7;9;8;8;9;9;6;10;13;9;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;8;15;10;9;12;9;7;7;10;9;12;16 12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;9;8;11;8;6;6;9;8;11;16 12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;9;8;11;8;6;6;9;8;11;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2DSA_A:TYR.4-.;2DSA_A:TYR.5-.;2DSA_A:SER.6-.;2DSA_A:GLY.8-.;2DSA_A:ALA.9-.;2DSA_A:CYS.10-.;2DSA_A:SER.11-.;2DSA_A:LEU.12-.;2DSA_A:PRO.14-.;2DSA_A:VAL.30-.;2DSA_A:ASP.31-.;2DSA_A:LEU.32-.;2DSA_A:ALA.33-.;2DSA_A:LYS.35-.;2DSA_A:TYR.43-.;2DSA_A:LEU.44-.;2DSA_A:ASN.47-.;2DSA_A:ALA.49-.;2DSA_A:GLY.50-.;2DSA_A:TYR.51-.;2DSA_A:VAL.52-.;2DSA_A:PRO.53-.;2DSA_A:CYS.54-.;2DSA_A:THR.64-.;2DSA_A:GLU.65-.;2DSA_A:GLY.66-.;2DSA_A:PRO.67-.;2DSA_A:ALA.68-.;2DSA_A:ILE.69-.;2DSA_A:LEU.98-.;2DSA_A:ILE.101-.;2DSA_A:SER.102-.;2DSA_A:SER.103-.;2DSA_A:HIS.106-.;2DSA_A:LYS.107-.;2DSA_A:SER.110-.;2DSA_A:PHE.113-.;2DSA_A:TYR.157-.;2DSA_A:VAL.160-.;2DSA_A:VAL.161-.;2DSA_A:TRP.164-.;2DSA_B:GLN.96-.;2DSA_B:ASN.99-.;2DSA_B:PHE.100-.;2DSA_B:ILE.101-.;2DSA_B:SER.102-.;2DSA_B:SER.103-.;2DSA_B:GLU.104-.;2DSA_B:LEU.105-.;2DSA_B:ARG.132-.;2DSA_F:HPX..-. 16.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 29.78;32.53;34.19;34.07;35.23;32.05;32.91;33.1;33.87;34.22;36.65;37.88;36.65;35.3;37.38;40.61;48.29;51.05;53.87;53.05 29.780000686645508;32.529998779296875;34.189998626708984;34.06999969482422;35.22999954223633;32.04999923706055;32.90999984741211;33.099998474121094;33.869998931884766;34.220001220703125;36.64999771118164;37.880001068115234;36.64999771118164;35.29999923706055;37.380001068115234;40.6099967956543;48.290000915527344;51.04999923706055;53.869998931884766;53.04999923706055 32.795000076293945;32.90999984741211;32.72999954223633;32.5099983215332;32.6099967956543;33.72999954223633;34.04999923706055;35.17499923706055;36.22500228881836;35.400001525878906;36.64999771118164;36.64999771118164;36.39499855041504;37.880001068115234;37.040000915527344;37.30500030517578;37.380001068115234;36.64999771118164;39.48500061035156;38.010000228881836 False 20.0 20.0 0.0 0.3715400695800781 2.5102334022521973 2.1 0.2362 0.2031 3.82 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.52 1.12 6573.0 1.6467075722051048 42.75464480307373 41.13999938964844 2.1 2.1 ? 2DSA True 0.0330999999999999 False True 2DSA_GSH_E 2dsa 2006-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2dsa__1__1.A_1.B__1.E_1.F 2dsa 1 holo 41 17 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.E;1.F A;A 2;3 2dsa__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 35.331599999999995;12.092;-4.8323 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.M;1.F A;A 4;3 1.A_65_64;1.A_52_51;1.A_106_105;1.A_107_106;1.A_51_50;1.A_66_65;1.A_35_34;1.B_99_98;1.B_103_102 1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_106_105;1.A_107_106;1.A_110_109;1.A_157_156;1.A_164_163;1.B_99_98;1.B_100_99;1.B_103_102;1.B_104_103;1.B_132_131 15.0 2.79 18.0 1.53 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['70.30', '70.98'] ['4.31', '4.09'] ['31.17', '10.39'] ['0.00', '0.00'] ['-103.32', '76.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.98', '8.18'] ['1.39', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '2669', '34', '303'] ['113.38', '124.09', '122.02', '114.19', '112.74'] ['3.41', '2.27', '1.83', '1.12', '3.47'] ['0.03', '0.01', '0.00', '0.73', '0.04'] ['2.14', '-2.13', '-2.61', '-3.41', '2.54'] ['120.67', '119.25', '117.24', '110.36', '121.57'] ['SG2', 'HA1'] ['3.00', '2.54'] ['0.54', '0.42'] ['7', '37'] Some GSH -1023685 48 2DSA__G__GSH 0.959 0.117 44.12 1.0 20.0 1.0 B 2224.0 G 2.0 . True 0.109;0.11;0.118;0.145;0.106;0.097;0.121;0.143;0.169;0.124;0.143;0.142;0.087;0.072;0.093;0.085;0.106;0.119;0.133;0.151;0.137;0.284;0.264;0.224;0.147;0.119;0.099;0.106;0.097;0.139;0.113;0.151;0.1;0.106;0.113;0.124;0.101;0.119;0.115;0.105;0.144;0.125;0.137;0.164;0.118;0.22;0.113;0.111;0.128;0.133;0.254 -0.506;-0.302;-0.048;0.346;-0.275;-0.429;-0.478;0.292;0.319;0.133;0.535;0.34;-0.546;-0.73;-0.429;-0.467;-0.275;-0.192;0.259;0.55;0.068;3.135;2.749;0.851;0.619;-0.159;-0.318;-0.157;-0.438;0.308;-0.091;1.043;-0.36;-0.682;-0.039;0.102;-0.281;-0.186;-0.272;-0.473;0.374;0.05;0.216;0.029;-0.07;2.06;-0.099;-0.256;0.087;0.43;nan 0.96;0.984;0.974;0.982;0.972;0.974;0.961;0.973;0.92;0.937;0.923;0.92;0.95;0.969;0.971;0.979;0.957;0.967;0.951;0.913;0.823;0.83;0.901;0.803;0.934;0.971;0.936;0.977;0.954;0.96;0.981;0.954;0.983;0.979;0.987;0.986;0.988;0.98;0.982;0.986;0.976;0.986;0.974;0.933;0.967;0.925;0.982;0.982;0.977;0.958;0.84 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 28.83;28.78;28.12;28.39;28.63;28.61;28.67;30.23;26.75;29.04;29.87;30.25;30.21;29.77;30.88;31.27;32.17;30.54;31.19;31.29;31.55;30.78;33.11;33.84;33.57;33.68;33.02;33.22;31.31;31.3;31.83;31.97;30.95;30.4;31.8;30.49;31.94;32.51;32.49;31.61;32.13;34.03;32.56;33.28;34.33;35.32;32.97;31.93;35.03;35.27;35.94;36.49;35.14;34.86;36.29;35.74;35.99;35.42;35.38;35.8;35.61;35.13;35.27;33.32;35.09;42.75;42.51;41.85;41.7;42.79;44.72;44.75;47.54;46.1;44.72;46.1;45.37;45.97;46.76;46.6;45.5;45.6;44.69;44.88;44.13;43.67;44.79;45.42;47.65;48.73;49.19;48.81;49.67;51.53;52.24;52.3;53.74;53.21;53.18;53.95;49.27;50.01;50.07;50.26;49.84;51.22;49.78;49.22;48.61;48.34;49.45;49.31;49.85;47.97;46.58;45.72;45.52;45.1;44.11;43.33;42.99;43.79;42.5;41.82;40.77;39.98;41.75;43.11;39.61;39.08;38.64;39.18;39.27;40.08;38.05;38.09;37.55;38.59;38.4;38.08;39.04;39.03;36.1;36.6;37.47;37.16;36.96;37.28;35.09;54.17;55.31;56.78;57.13;55.03;54.56;54.24;58.08;59.15;59.8;59.62;59.3;59.86;59.64;60.66;60.9;61.99;62.28;62.71;62.14;62.69;62.98;61.44;62.31;61.91;61.8;61.68;61.95;61.13;61.16;61.07;60.64;61.38;61.2;60.68;59.26;58.45;54.15;53.71;53.38;52.97;53.25;53.49;53.11;52.59;53.12;52.87;52.35;51.34;46.75;46.34;46.27;46.27;45.82;44.8;43.42;44.43;46.64;45.64;45.07;44.96;45.84;44.36;42.66;42.48;41.94;41.82;40.97;40.27;40.34;41.48;41.29;41.07;40.92;41.43;41.52;41.46;41.29;39.68;39.47;39.11;38.92;39.42;38.75;39.14;38.97;38.51;38.21;37.36;38.95;39.0;38.64;38.1;38.5;39.67;38.86;38.47;37.32;33.15;32.45;31.95;31.2;32.46;33.01;32.12;30.81;30.53;29.99;29.77;29.83;29.7;33.8;36.84;33.49;29.41;29.62;29.65;30.01;29.43;29.08;28.38;28.48;28.36;29.45;29.19;28.58;28.75;28.68;28.59;28.51;29.5;29.25;29.28;29.47;29.28;28.52;27.82;30.15;27.93;28.03;28.77;28.56;26.66;26.48;24.42;23.69;31.61;31.77;32.13;32.37;31.55;31.31;30.41;30.0;32.57;32.81;33.47;34.29;32.17;33.02;33.32;32.91;33.04;32.73;33.25;33.2;37.45;38.8;39.65;39.6;38.88;40.22;41.49;41.34;42.4;41.64;40.81;41.86;42.42;42.05;41.9;44.18;46.1;47.81;49.26;48.98;50.39;51.25;51.4;50.45;50.55;57.45;58.61;59.55;59.74;58.43;59.14;58.9;59.12;58.88;59.36;59.2;33.08;32.7;33.78;33.73;32.4;31.61;32.46;31.17;31.02;30.49;32.05;32.42;39.7;39.94;40.49;40.25;40.1;39.33;39.68;40.61;40.67;41.32;41.78;40.9;39.83;39.5;45.69;45.74;46.17;45.77;45.52;45.09;45.94;45.95;46.06;46.27;43.77;46.42;45.2;45.84;45.87;45.62;44.74;44.96;45.45;45.52;45.29;44.75;44.53;44.51;44.36;44.28;46.01;43.85;43.35;43.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;7;7;10;9;12;13;13;7;8;5;6;7;7;9;8;8;9;9;6;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;8;15;16 9;8;11;8;6;6;9;8;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;16 9;8;11;8;6;6;9;8;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2DSA_A:GLN.96-.;2DSA_A:ASN.99-.;2DSA_A:PHE.100-.;2DSA_A:ILE.101-.;2DSA_A:SER.102-.;2DSA_A:SER.103-.;2DSA_A:GLU.104-.;2DSA_A:LEU.105-.;2DSA_A:ARG.132-.;2DSA_B:TYR.4-.;2DSA_B:TYR.5-.;2DSA_B:SER.6-.;2DSA_B:PRO.7-.;2DSA_B:GLY.8-.;2DSA_B:ALA.9-.;2DSA_B:CYS.10-.;2DSA_B:SER.11-.;2DSA_B:LEU.12-.;2DSA_B:PRO.14-.;2DSA_B:VAL.30-.;2DSA_B:ASP.31-.;2DSA_B:LEU.32-.;2DSA_B:ALA.33-.;2DSA_B:LYS.35-.;2DSA_B:TYR.43-.;2DSA_B:ASN.47-.;2DSA_B:ALA.49-.;2DSA_B:GLY.50-.;2DSA_B:TYR.51-.;2DSA_B:VAL.52-.;2DSA_B:PRO.53-.;2DSA_B:CYS.54-.;2DSA_B:THR.64-.;2DSA_B:GLU.65-.;2DSA_B:GLY.66-.;2DSA_B:PRO.67-.;2DSA_B:ALA.68-.;2DSA_B:ILE.69-.;2DSA_B:LEU.98-.;2DSA_B:ILE.101-.;2DSA_B:SER.102-.;2DSA_B:SER.103-.;2DSA_B:HIS.106-.;2DSA_B:LYS.107-.;2DSA_B:SER.110-.;2DSA_B:PHE.113-.;2DSA_B:TYR.157-.;2DSA_B:VAL.160-.;2DSA_B:VAL.161-.;2DSA_B:TRP.164-.;2DSA_H:HPX..-. 16.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 34.67;36.84;36.34;36.39;36.29;37.48;38.11;41.84;42.07;43.64;45.01;46.25;44.19;45.47;45.54;50.21;54.03;55.31;56.76;56.04 34.66999816894531;36.84000015258789;36.34000015258789;36.38999938964844;36.290000915527344;37.480003356933594;38.1099967956543;41.84000015258789;42.06999969482422;43.63999938964844;45.0099983215332;46.25;44.189998626708984;45.470001220703125;45.540000915527344;50.209999084472656;54.029998779296875;55.30999755859375;56.76000213623047;56.040000915527344 35.029998779296875;36.290000915527344;35.7400016784668;36.31500053405762;34.290000915527344;39.12499809265137;40.27000045776367;41.385000228881836;41.485002517700195;41.52000045776367;41.94000244140625;43.21999740600586;43.63999938964844;43.33999824523926;43.21999740600586;43.63999938964844;43.72999954223633;44.32000160217285;44.32000160217285;44.84000205993652 False 20.0 20.0 0.0 0.3743343353271484 2.5102334022521973 2.1 0.2362 0.2031 3.82 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.52 1.12 6573.0 1.6467075722051048 42.75464480307373 41.13999938964844 2.1 2.1 ? 2DSA True 0.0330999999999999 False True 2DSA_GSH_G 2dsa 2006-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2dsa__1__1.A_1.B__1.G_1.H 2dsa 1 holo 41 16 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.G;1.H B;B 2;3 2dsa__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 15.059550000000002;8.27815;-1.1463 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 14 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrophobic_contacts;1.B_157_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_102_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.A;1.B A;B 1;1 203;203 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.H;1.N B;B 3;4 1.B_157_156;1.B_35_34;1.B_102_101;1.B_66_65;1.B_106_105;1.B_52_51;1.B_51_50;1.B_65_64;1.A_103_102;1.A_104_103;1.A_99_98 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.A_132_131;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 15.0 3.0 18.0 1.06 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['91.26', '91.87', '108.64', '108.35'] ['4.15', '4.00', '41.16', '41.35'] ['52.28', '31.38', '7.80', '4.97'] ['0.00', '0.00', '1.40', '1.75'] ['-82.21', '97.92', '139.11', '-41.56'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.62', '9.01'] ['1.40', '1.41'] ['O12,C1,CA1', 'CA2,CB2,SG2'] ['639', '34'] ['113.38', '114.19'] ['3.41', '1.12'] ['0.02', '0.03'] ['2.29', '2.07'] ['121.18', '116.52'] ['HA32', 'SG2'] ['1.99', '3.00'] ['0.60', '0.58'] ['4', '5'] Some GSH -1023687 50 2DSA__I__GSH 0.961 0.111 37.47 1.0 20.0 1.0 C 3224.0 I 2.0 . True 0.113;0.118;0.073;0.102;0.126;0.095;0.101;0.11;0.087;0.128;0.117;0.133;0.111;0.11;0.104;0.123;0.103;0.099;0.116;0.116;0.12;0.109;0.134;0.114;0.105;0.116;0.104;0.118;0.108;0.116;0.146;0.119;0.098;0.119;0.143;0.169;0.096;0.141;0.128;0.145;0.136;0.115;0.098;0.108;0.128;0.105;0.146;0.101;0.115;0.112;0.308 -0.099;0.006;-0.839;-0.224;0.184;-0.238;-0.361;-0.373;-0.546;0.087;-0.236;0.091;-0.095;-0.711;-0.29;-0.111;-0.413;-0.318;0.012;-0.036;-0.075;-0.161;0.654;-0.102;-0.696;0.012;-0.249;0.035;-0.412;-0.252;0.367;-0.053;-0.412;-0.085;-0.259;1.006;-0.446;0.428;0.218;0.429;0.248;0.018;-0.669;-0.333;0.159;-0.473;0.409;-0.361;-0.56;-0.523;nan 0.974;0.976;0.965;0.978;0.98;0.989;0.98;0.97;0.987;0.967;0.94;0.949;0.966;0.953;0.967;0.971;0.988;0.99;0.972;0.973;0.989;0.993;0.981;0.988;0.986;0.982;0.979;0.99;0.989;0.986;0.983;0.965;0.975;0.975;0.963;0.954;0.941;0.974;0.978;0.989;0.973;0.947;0.982;0.985;0.976;0.982;0.977;0.981;0.978;0.977;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 35.49;35.84;36.69;36.22;35.47;35.99;34.68;34.98;35.33;35.9;35.75;35.66;37.02;38.15;38.57;39.27;38.11;38.79;40.24;38.13;40.63;38.67;39.28;40.76;39.94;40.99;41.37;41.14;41.26;43.11;40.79;40.05;39.21;39.36;38.29;37.47;37.14;37.43;37.49;36.34;36.17;34.95;34.72;35.8;38.4;34.09;33.65;32.89;32.69;34.14;34.42;32.66;32.76;32.13;32.66;32.42;33.61;33.42;32.93;31.09;31.81;31.96;32.27;31.72;32.26;31.03;43.24;43.84;44.88;45.21;43.92;42.95;43.24;45.71;46.41;46.33;46.37;46.82;49.09;52.24;51.1;46.23;46.45;46.92;47.09;45.95;45.43;45.84;44.82;47.47;48.0;48.07;47.96;48.26;48.12;47.98;47.92;47.95;48.03;48.25;48.75;50.34;52.31;40.18;39.71;39.26;39.55;39.26;38.67;37.4;38.58;38.05;36.94;37.84;37.01;38.71;38.37;38.25;37.85;38.39;39.18;39.21;38.41;34.56;34.42;34.31;34.29;33.75;32.51;29.83;30.92;34.84;34.91;35.03;36.08;34.44;34.43;34.09;34.08;34.19;33.7;33.72;33.18;33.33;33.8;34.23;35.76;33.86;34.01;34.81;34.67;32.7;32.81;32.74;32.45;32.75;32.64;33.32;33.19;32.5;32.62;32.51;32.18;32.5;32.13;32.47;32.69;32.47;32.79;32.7;32.08;33.93;29.49;28.81;28.57;27.32;28.88;27.7;29.12;28.73;28.7;28.51;28.61;27.77;29.36;29.1;27.21;29.87;28.19;28.29;28.34;28.1;27.78;27.5;27.67;27.74;28.16;26.91;27.72;27.6;28.01;27.88;28.93;27.13;28.26;27.9;28.37;28.12;28.24;27.62;27.41;27.61;28.76;28.88;28.88;28.71;28.46;27.58;25.66;26.05;30.79;30.73;31.12;31.42;30.47;30.83;30.87;31.61;30.98;31.34;31.2;30.24;31.04;33.62;31.26;32.03;33.25;34.32;31.8;31.29;35.58;36.19;36.62;36.1;35.54;36.96;35.58;36.5;36.48;36.97;37.71;39.47;40.54;41.16;39.47;40.76;40.91;42.03;41.51;42.91;43.74;44.73;44.99;43.03;42.67;41.23;42.4;42.38;40.9;42.22;46.08;47.56;48.31;47.97;47.4;49.23;56.31;57.93;59.28;59.05;57.64;57.56;57.46;57.75;57.65;57.35;57.7;30.46;30.42;30.87;30.82;30.09;29.45;29.11;28.81;28.86;29.19;29.51;31.21;34.8;34.01;34.8;34.75;34.03;32.45;33.38;35.23;36.06;36.33;36.83;35.94;36.15;36.15;43.98;44.57;46.0;45.59;43.5;42.39;41.16;40.66;42.08;41.27;39.57;41.15;41.37;41.61;28.21;27.2;26.91;26.34;27.42;28.34;27.78;31.31;23.92;27.46;27.68;28.06;28.74;26.92;27.64;27.07;24.15;28.79;29.66;29.86;29.94;29.29;29.71;29.09;30.95;29.92;30.73;29.91;31.15;31.38;31.53;31.43;31.58;32.09;29.34;31.92;31.9;32.67;33.21;33.71;32.34;32.65;33.27;33.26;33.24;33.37;33.54;34.1;33.36;33.77;34.42;34.66;33.59;33.5;33.41;32.1;36.04;35.5;35.4;35.12;35.01;35.16;35.68;36.12;36.74;37.9;39.25;38.73;41.31;41.56;41.64;40.91;40.39;40.4;40.41;41.22;39.82;40.33;40.25;40.84;40.62;40.71;41.05;41.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;7;5;6;7;7;9;8;8;9;9;6;10;13;9;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;12;7;12;13;8;8;15;10;9;12;9;7;7;10;12;16 12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;11;6;11;12;7;7;14;9;8;11;8;6;6;9;11;16 12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;11;6;11;12;7;7;14;9;8;11;8;6;6;9;11;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2DSA_C:TYR.4-.;2DSA_C:TYR.5-.;2DSA_C:SER.6-.;2DSA_C:GLY.8-.;2DSA_C:ALA.9-.;2DSA_C:CYS.10-.;2DSA_C:SER.11-.;2DSA_C:LEU.12-.;2DSA_C:PRO.14-.;2DSA_C:VAL.30-.;2DSA_C:ASP.31-.;2DSA_C:LEU.32-.;2DSA_C:ALA.33-.;2DSA_C:LYS.35-.;2DSA_C:TYR.43-.;2DSA_C:LEU.44-.;2DSA_C:ASN.47-.;2DSA_C:ALA.49-.;2DSA_C:GLY.50-.;2DSA_C:TYR.51-.;2DSA_C:VAL.52-.;2DSA_C:PRO.53-.;2DSA_C:CYS.54-.;2DSA_C:THR.64-.;2DSA_C:GLU.65-.;2DSA_C:GLY.66-.;2DSA_C:PRO.67-.;2DSA_C:ALA.68-.;2DSA_C:ILE.69-.;2DSA_C:LEU.98-.;2DSA_C:ILE.101-.;2DSA_C:SER.102-.;2DSA_C:SER.103-.;2DSA_C:HIS.106-.;2DSA_C:LYS.107-.;2DSA_C:PHE.109-.;2DSA_C:SER.110-.;2DSA_C:PHE.113-.;2DSA_C:TYR.157-.;2DSA_C:VAL.160-.;2DSA_C:VAL.161-.;2DSA_C:TRP.164-.;2DSA_D:GLN.96-.;2DSA_D:ASN.99-.;2DSA_D:PHE.100-.;2DSA_D:ILE.101-.;2DSA_D:SER.102-.;2DSA_D:SER.103-.;2DSA_D:GLU.104-.;2DSA_D:ARG.132-.;2DSA_J:HPX..-. 16.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 29.67;32.36;34.75;35.56;35.54;31.26;32.06;32.73;32.6;34.03;37.61;37.9;36.15;38.5;41.64;40.09;45.21;46.49;47.08;48.22 29.670000076293945;32.36000061035156;34.75;35.560001373291016;35.540000915527344;31.260000228881836;32.060001373291016;32.72999954223633;32.599998474121094;34.029998779296875;37.6099967956543;37.900001525878906;36.14999771118164;38.5;41.63999938964844;40.09000015258789;45.209999084472656;46.4900016784668;47.08000183105469;48.220001220703125 32.27000045776367;32.599998474121094;32.40500068664551;32.36000061035156;31.34000015258789;33.71000099182129;34.01999855041504;35.2450008392334;36.12499809265137;35.67000198364258;36.34000015258789;36.94000244140625;36.71000289916992;37.4900016784668;37.43000030517578;37.900001525878906;37.900001525878906;36.94000244140625;36.10000038146973;38.58000183105469 False 20.0 20.0 0.0 0.3726255893707275 2.5102334022521973 2.1 0.2362 0.2031 3.82 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.52 1.12 6573.0 1.6467075722051048 42.75464480307373 41.13999938964844 2.1 2.1 ? 2DSA True 0.0330999999999999 False True 2DSA_GSH_I 2dsa 2006-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2dsa__2__1.C_1.D__1.I_1.J 2dsa 2 holo 42 18 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.I;1.J C;C 2;3 2dsa__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 35.25195;52.7418;28.455099999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 14 1.C_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_51_type:hydrophobic_contacts;1.C_106_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.C_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_102_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.O;1.J C;C 4;3 1.C_65_64;1.C_52_51;1.C_106_105;1.C_107_106;1.C_51_50;1.C_66_65;1.C_102_101;1.C_35_34;1.D_99_98;1.D_103_102;1.D_104_103 1.C_9_8;1.C_10_9;1.C_11_10;1.C_32_31;1.C_35_34;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_64_63;1.C_65_64;1.C_66_65;1.C_67_66;1.C_69_68;1.C_102_101;1.C_106_105;1.C_107_106;1.C_110_109;1.C_157_156;1.C_164_163;1.D_99_98;1.D_100_99;1.D_103_102;1.D_104_103;1.D_132_131 15.0 2.79 18.0 1.61 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['104.13', '107.28', '87.01', '85.84'] ['4.74', '4.58', '17.42', '16.99'] ['55.80', '46.87', '12.41', '8.89'] ['0.00', '0.00', '0.00', '0.35'] ['-69.25', '113.40', '104.87', '-77.10'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.90', '8.30'] ['1.39', '1.39'] ['O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3'] ['7200', '2669', '471', '366', '655', '303'] ['124.09', '122.02', '115.83', '116.54', '121.37', '112.74'] ['2.27', '1.83', '1.73', '2.02', '2.48', '3.47'] ['0.00', '0.00', '0.14', '1.78', '0.18', '0.03'] ['-2.11', '-2.35', '2.20', '3.22', '2.41', '2.81'] ['119.31', '117.72', '119.65', '123.04', '127.35', '122.49'] ['SG2', 'HA1'] ['3.10', '2.54'] ['0.50', '0.42'] ['13', '32'] Some GSH -1023689 52 2DSA__K__GSH 0.946 0.117 45.44 1.0 20.0 1.0 D 4224.0 K 2.0 . True 0.093;0.106;0.115;0.146;0.119;0.098;0.101;0.135;0.169;0.131;0.144;0.095;0.095;0.105;0.09;0.162;0.126;0.128;0.147;0.146;0.306;0.212;0.176;0.123;0.129;0.083;0.081;0.093;0.157;0.115;0.147;0.095;0.118;0.109;0.118;0.104;0.107;0.107;0.105;0.146;0.101;0.111;0.149;0.086;0.215;0.094;0.126;0.127;0.263 -0.743;-0.365;-0.11;0.367;-0.053;-0.412;-0.75;0.131;0.319;0.281;0.556;-0.463;-0.342;-0.206;-0.352;0.682;-0.05;0.172;0.47;0.205;3.579;1.783;0.193;0.112;0.0;-0.615;-0.578;-0.522;0.671;-0.056;0.952;-0.453;-0.519;-0.106;-0.004;-0.225;-0.432;-0.433;-0.473;0.409;-0.361;-0.219;-0.177;-0.617;1.957;-0.501;0.046;0.293;nan 0.977;0.965;0.971;0.983;0.965;0.975;0.969;0.979;0.917;0.938;0.941;0.936;0.954;0.97;0.974;0.953;0.976;0.965;0.898;0.85;0.74;0.762;0.842;0.941;0.968;0.954;0.967;0.955;0.963;0.967;0.962;0.977;0.981;0.985;0.99;0.992;0.985;0.983;0.982;0.977;0.981;0.983;0.947;0.955;0.932;0.981;0.988;0.946;0.818 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 28.32;28.71;28.43;29.26;28.54;28.3;28.73;29.84;24.33;28.44;29.01;29.55;29.43;29.05;30.23;29.15;31.86;29.98;30.8;30.64;30.67;30.43;33.21;33.97;33.48;34.58;32.86;34.05;30.79;30.73;31.12;31.42;30.47;30.83;30.87;31.61;30.98;31.34;31.2;30.24;31.04;33.62;31.26;32.03;33.25;34.32;31.8;31.29;33.71;34.0;34.74;35.29;33.78;33.58;36.11;37.22;36.24;34.47;34.61;35.17;34.9;34.17;33.57;29.53;32.35;42.28;42.17;41.58;41.62;42.45;44.07;43.47;46.26;45.32;43.81;45.08;44.88;45.39;46.36;45.84;44.95;44.57;43.26;43.13;42.99;42.81;44.1;44.59;47.33;48.56;49.1;48.99;49.63;51.56;52.36;52.29;53.51;53.22;53.19;53.77;49.25;49.73;49.77;49.84;49.57;50.76;48.06;46.94;46.15;45.8;45.57;44.95;44.33;44.3;44.98;44.01;43.42;42.53;41.77;43.59;44.82;41.11;40.26;39.8;40.14;40.88;41.54;38.96;38.96;38.18;39.14;39.41;39.3;41.4;40.16;36.19;36.69;37.45;36.9;36.75;36.99;35.47;51.9;52.91;54.56;55.0;52.58;51.49;51.52;55.86;57.14;57.92;57.69;57.4;57.98;58.6;58.38;58.99;60.24;60.59;60.87;60.31;60.99;61.09;60.6;60.7;60.31;60.34;60.19;60.3;59.89;60.02;59.99;59.6;60.26;60.52;60.46;59.59;60.53;55.36;54.97;54.42;54.23;54.66;54.88;54.81;54.2;54.75;54.06;53.78;53.2;46.09;45.53;45.41;45.36;44.92;43.87;41.31;43.65;45.57;44.82;44.33;44.52;44.8;43.69;42.18;42.19;41.67;41.37;40.29;39.27;39.34;40.98;41.57;41.77;41.52;42.48;42.46;41.63;41.71;38.37;38.13;37.94;38.12;37.76;37.0;37.66;37.6;37.35;36.77;36.63;37.44;37.75;37.49;36.6;36.82;37.72;37.25;36.73;36.03;32.05;31.57;31.05;30.2;31.35;31.06;32.55;29.81;29.43;29.06;29.21;28.45;26.83;29.72;30.19;28.38;28.58;28.85;29.1;29.97;29.02;28.57;27.96;28.31;28.17;28.59;28.95;27.99;27.93;28.03;28.32;28.15;28.4;28.6;28.69;29.21;28.51;27.19;27.94;29.09;27.03;26.83;27.89;27.27;25.96;24.6;22.22;24.46;31.15;31.38;31.53;31.43;31.58;32.09;29.34;31.92;31.9;32.67;33.21;33.71;32.34;32.65;33.27;33.26;33.24;33.37;33.54;34.1;37.77;38.85;39.5;39.26;38.84;39.91;41.28;40.65;40.96;40.57;40.4;41.63;42.18;42.23;41.59;43.81;45.52;46.97;46.94;48.82;50.21;50.98;50.78;50.29;51.4;56.62;57.93;58.82;59.02;57.82;58.69;57.85;58.74;57.88;58.73;58.28;33.42;33.23;34.07;34.22;33.2;32.56;33.71;31.47;32.33;31.5;32.45;32.82;39.22;39.68;39.83;39.53;39.63;39.84;39.84;45.2;45.52;46.17;46.03;45.17;44.98;45.6;45.59;45.22;45.86;44.53;45.58;44.75;45.39;44.18;43.91;43.22;43.77;44.37;44.16;43.92;43.75;44.42;44.27;45.08;45.09;46.45;45.1;44.66;45.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;7;7;10;9;12;13;13;7;5;6;7;7;9;8;8;9;9;6;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;16 9;8;11;8;6;6;9;8;11;12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;16 9;8;11;8;6;6;9;8;11;12;12;6;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2DSA_C:GLN.96-.;2DSA_C:ASN.99-.;2DSA_C:PHE.100-.;2DSA_C:ILE.101-.;2DSA_C:SER.102-.;2DSA_C:SER.103-.;2DSA_C:GLU.104-.;2DSA_C:LEU.105-.;2DSA_C:ARG.132-.;2DSA_D:TYR.4-.;2DSA_D:TYR.5-.;2DSA_D:SER.6-.;2DSA_D:GLY.8-.;2DSA_D:ALA.9-.;2DSA_D:CYS.10-.;2DSA_D:SER.11-.;2DSA_D:LEU.12-.;2DSA_D:PRO.14-.;2DSA_D:VAL.30-.;2DSA_D:ASP.31-.;2DSA_D:LEU.32-.;2DSA_D:ALA.33-.;2DSA_D:LYS.35-.;2DSA_D:TYR.43-.;2DSA_D:ASN.47-.;2DSA_D:ALA.49-.;2DSA_D:GLY.50-.;2DSA_D:TYR.51-.;2DSA_D:VAL.52-.;2DSA_D:PRO.53-.;2DSA_D:CYS.54-.;2DSA_D:THR.64-.;2DSA_D:GLU.65-.;2DSA_D:GLY.66-.;2DSA_D:PRO.67-.;2DSA_D:ALA.68-.;2DSA_D:ILE.69-.;2DSA_D:LEU.98-.;2DSA_D:ILE.101-.;2DSA_D:SER.102-.;2DSA_D:SER.103-.;2DSA_D:HIS.106-.;2DSA_D:LYS.107-.;2DSA_D:SER.110-.;2DSA_D:PHE.113-.;2DSA_D:TYR.157-.;2DSA_D:VAL.160-.;2DSA_D:TRP.164-.;2DSA_L:HPX..-. 16.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 37.55;37.92;37.17;36.05;36.25;39.26;39.8;43.62;43.73;45.72;46.69;48.06;47.02;47.12;46.31;51.58;54.67;56.26;56.74;57.34 37.54999923706055;37.92000198364258;37.16999816894531;36.04999923706055;36.25;39.26000213623047;39.79999923706055;43.619998931884766;43.72999954223633;45.720001220703125;46.689998626708984;48.060001373291016;47.02000045776367;47.119998931884766;46.30999755859375;51.58000183105469;54.66999816894531;56.26000213623047;56.7400016784668;57.34000015258789 33.64500045776367;36.04999923706055;33.970001220703125;33.260000228881836;36.17499923706055;37.94000244140625;40.43000030517578;41.52000045776367;41.579999923706055;41.77000045776367;42.505001068115234;43.689998626708984;44.29999923706055;43.760000228881836;43.92000198364258;44.32999801635742;44.27000045776367;44.72999954223633;45.31999969482422;44.52000045776367 False 20.0 20.0 0.0 0.3693797588348388 2.5102334022521973 2.1 0.2362 0.2031 3.82 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.52 1.12 6573.0 1.6467075722051048 42.75464480307373 41.13999938964844 2.1 2.1 ? 2DSA True 0.0330999999999999 False True 2DSA_GSH_K 2dsa 2006-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2dsa__2__1.C_1.D__1.K_1.L 2dsa 2 holo 40 15 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.K;1.L D;D 2;3 2dsa__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 15.08035;56.439800000000005;24.9947 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 1.D_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_51_type:hydrophobic_contacts;1.D_107_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.D_107_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q59721 1.P;1.L D;D 4;3 1.D_35_34;1.D_66_65;1.D_106_105;1.D_52_51;1.D_51_50;1.D_65_64;1.D_107_106;1.C_103_102;1.C_99_98 1.C_99_98;1.C_100_99;1.C_103_102;1.C_104_103;1.C_132_131;1.D_9_8;1.D_10_9;1.D_11_10;1.D_32_31;1.D_35_34;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_64_63;1.D_65_64;1.D_66_65;1.D_67_66;1.D_102_101;1.D_106_105;1.D_107_106;1.D_110_109;1.D_157_156;1.D_164_163 15.0 3.03 18.0 1.12 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['99.91', '99.51'] ['4.50', '4.23'] ['60.05', '39.06'] ['0.00', '0.00'] ['-73.50', '105.59'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.55', '9.07'] ['1.40', '1.41'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.49', '0.05'] ['2.65', '2.01'] ['117.17', '119.72'] ['SG2'] ['3.02'] ['0.53'] ['8'] Some GSH -1024410 304 1PX6__D__GSH 0.954 0.101 18.11 1.0 20.0 1.0 A 2001.0 D 3.0 . True 0.095;0.091;0.098;0.096;0.088;0.084;0.05;0.11;0.116;0.184;0.153;0.093;0.084;0.063;0.103;0.151;0.091;0.091;0.091;0.109;0.077;0.074;0.109;0.117;0.106;0.101;0.087;0.104;0.112;0.14;0.093;0.104;0.107;0.082;0.125;0.114 -0.48;-0.605;-0.518;-0.759;-0.46;-0.936;-1.268;-0.373;0.041;0.607;-0.122;-0.284;-0.712;-0.882;-0.595;0.454;-0.476;-0.971;-0.564;-0.506;-0.771;-0.873;-0.194;-0.227;-0.682;-0.685;-0.421;-0.494;-0.121;0.417;-0.601;-0.191;-0.668;-0.769;-0.071;-0.656 0.965;0.965;0.961;0.948;0.975;0.972;0.989;0.969;0.94;0.764;0.894;0.964;0.972;0.98;0.956;0.95;0.972;0.963;0.956;0.956;0.975;0.981;0.974;0.964;0.983;0.965;0.966;0.968;0.94;0.902;0.978;0.975;0.97;0.977;0.95;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;9;10 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PX6_A:TYR.7-.;1PX6_A:PHE.8-.;1PX6_A:VAL.10-.;1PX6_A:ARG.11-.;1PX6_A:GLY.12-.;1PX6_A:ARG.13-.;1PX6_A:CYS.14-.;1PX6_A:LEU.17-.;1PX6_A:TRP.38-.;1PX6_A:GLN.39-.;1PX6_A:LYS.44-.;1PX6_A:CYS.47-.;1PX6_A:TYR.49-.;1PX6_A:GLY.50-.;1PX6_A:GLN.51-.;1PX6_A:LEU.52-.;1PX6_A:PRO.53-.;1PX6_A:LYS.54-.;1PX6_A:TYR.63-.;1PX6_A:GLN.64-.;1PX6_A:SER.65-.;1PX6_A:ASN.66-.;1PX6_A:THR.67-.;1PX6_A:ILE.68-.;1PX6_A:GLU.97-.;1PX6_A:ARG.100-.;1PX6_A:CYS.101-.;1PX6_A:ILE.104-.;1PX6_A:TYR.108-.;1PX6_A:GLY.205-.;1PX6_B:ASP.94-.;1PX6_B:GLY.95-.;1PX6_B:GLU.97-.;1PX6_B:ASP.98-.;1PX6_B:LEU.99-.;1PX6_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 14.5;17.02;14.49;12.06;13.27;16.6;15.98;18.61;18.02;17.93;18.34;19.11;18.67;20.11;26.09;20.68;18.93;20.84;20.5;20.49 14.5;17.020000457763672;14.489999771118164;12.0600004196167;13.269999504089355;16.600000381469727;15.979999542236328;18.610000610351562;18.020000457763672;17.93000030517578;18.34000015258789;19.110000610351562;18.670000076293945;20.110000610351562;26.09000015258789;20.68000030517578;18.93000030517578;20.84000015258789;20.5;20.489999771118164 15.890000343322754;16.56999969482422;16.049999237060547;16.190000534057617;15.75;16.65999984741211;16.979999542236328;17.21500015258789;17.83000087738037;17.514999389648438;18.44999885559082;18.809999465942383;18.93000030517578;18.020000457763672;17.489999771118164;19.09500026702881;20.039999961853027;20.3799991607666;21.045000076293945;19.81999969482422 False 20.0 20.0 0.0 0.218280553817749 0.7572858333587646 2.1 0.2350 0.19 8.82 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.14 3.35 3735.0 1.817618735345204 24.944942522112783 23.38999938964844 2.1 2.1 2.8 1PX6 True 0.0449999999999999 False True 1PX6_GSH_D 1px6 2003-07-02 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.1 1px6__1__1.A__1.D 1px6 1 artifact 19 14 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D A 3 1px6__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -10.825500000000002;34.917;4.07315 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G A 4 1.A_66_65;1.A_51_50;1.A_97_96;1.A_44_43;1.A_52_51;1.A_13_12;1.A_64_63;1.A_65_64 1.A_7_6;1.A_8_7;1.A_10_9;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.B_94_93;1.B_98_97 15.0 0.94 18.0 0.83 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.18'] ['48.91'] ['0.06'] ['4.28'] ['-26.20'] ['O31'] ['2.19'] ['0.42'] ['48'] Pass GSH -1024412 306 1PX6__F__GSH 0.958 0.097 19.81 1.0 20.0 1.0 B 2002.0 F 3.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PX6_A:ASP.94-.;1PX6_A:GLY.95-.;1PX6_A:GLU.97-.;1PX6_A:ASP.98-.;1PX6_A:LEU.99-.;1PX6_A:LYS.102-.;1PX6_B:TYR.7-.;1PX6_B:PHE.8-.;1PX6_B:VAL.10-.;1PX6_B:ARG.11-.;1PX6_B:GLY.12-.;1PX6_B:ARG.13-.;1PX6_B:CYS.14-.;1PX6_B:LEU.17-.;1PX6_B:TRP.38-.;1PX6_B:GLN.39-.;1PX6_B:LYS.44-.;1PX6_B:CYS.47-.;1PX6_B:TYR.49-.;1PX6_B:GLY.50-.;1PX6_B:GLN.51-.;1PX6_B:LEU.52-.;1PX6_B:PRO.53-.;1PX6_B:LYS.54-.;1PX6_B:TYR.63-.;1PX6_B:GLN.64-.;1PX6_B:SER.65-.;1PX6_B:ASN.66-.;1PX6_B:THR.67-.;1PX6_B:ILE.68-.;1PX6_B:GLU.97-.;1PX6_B:ARG.100-.;1PX6_B:CYS.101-.;1PX6_B:ILE.104-.;1PX6_B:TYR.108-.;1PX6_B:ASN.204-.;1PX6_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 13.89;16.51;14.28;12.6;15.94;17.15;18.05;20.45;22.44;18.59;19.99;21.11;22.93;21.55;25.92;22.66;22.34;23.64;24.54;21.71 13.890000343322754;16.510000228881836;14.279999732971191;12.600000381469727;15.9399995803833;17.149999618530273;18.049999237060547;20.44999885559082;22.440000534057617;18.59000015258789;19.989999771118164;21.110000610351562;22.93000030517578;21.549999237060547;25.920000076293945;22.65999984741211;22.34000015258789;23.64000129699707;24.540000915527344;21.71000099182129 16.14000129699707;16.505000114440918;16.510000228881836;16.81999969482422;15.859999656677246;17.020000457763672;17.84000015258789;18.179999351501465;19.020000457763672;18.9399995803833;20.989999771118164;21.18000030517578;21.349998474121094;20.989999771118164;19.799999237060547;21.954999923706055;22.769999504089355;22.769999504089355;23.21000099182129;22.65999984741211 False 20.0 20.0 0.0 0.2165145874023437 0.7572858333587646 2.1 0.2350 0.19 8.82 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.14 3.35 3735.0 1.817618735345204 24.944942522112783 23.38999938964844 2.1 2.1 2.8 1PX6 True 0.0449999999999999 False True 1PX6_GSH_F 1px6 2003-07-02 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.1 1px6__1__1.A_1.B__1.F 1px6 1 artifact 19 15 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F B 3 1px6__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 11.052299999999999;34.94134999999999;-2.5524500000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 15 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H B 4 1.B_13_12;1.B_64_63;1.B_51_50;1.B_66_65;1.B_44_43;1.B_52_51;1.B_65_64;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103;1.B_108_107 15.0 0.9 18.0 0.74 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.78'] ['49.33'] ['0.38'] ['4.58'] ['-25.41'] Pass GSH -1027048 167 2X64__K__GSH 0.88 0.154 55.28 1.0 20.0 1.0 C 1224.0 K 3.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;7;7;9;9;9;11;10;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;15;12;13;8;15;12;6;12;7;9;7;9;8;8 8;4;5;6;6;8;8;8;10;9;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;14;11;12;7;14;11;5;11;6;8;6;8;7;7 8;4;5;6;6;8;8;8;10;9;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;14;11;12;7;14;11;5;11;6;8;6;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X64_C:MET.8-.;2X64_C:GLY.10-.;2X64_C:ALA.11-.;2X64_C:CYS.12-.;2X64_C:SER.13-.;2X64_C:LEU.14-.;2X64_C:ASP.16-.;2X64_C:ASP.33-.;2X64_C:HIS.34-.;2X64_C:GLN.35-.;2X64_C:MET.37-.;2X64_C:LYS.38-.;2X64_C:TYR.42-.;2X64_C:ASN.46-.;2X64_C:SER.48-.;2X64_C:GLY.49-.;2X64_C:ALA.50-.;2X64_C:VAL.51-.;2X64_C:PRO.52-.;2X64_C:ALA.53-.;2X64_C:THR.62-.;2X64_C:GLN.63-.;2X64_C:ASN.64-.;2X64_C:ALA.65-.;2X64_C:ALA.66-.;2X64_C:ILE.67-.;2X64_C:LEU.68-.;2X64_C:SER.100-.;2X64_C:ASN.101-.;2X64_C:SER.102-.;2X64_C:HIS.105-.;2X64_C:PRO.106-.;2X64_C:TRP.109-.;2X64_C:PHE.112-.;2X64_C:TYR.163-.;2X64_C:VAL.166-.;2X64_C:TRP.170-.;2X64_D:ARG.95-.;2X64_D:ALA.98-.;2X64_D:PHE.99-.;2X64_D:SER.100-.;2X64_D:ASN.101-.;2X64_D:SER.102-.;2X64_D:ASP.103-.;2X64_D:VAL.104-.;2X64_D:PRO.106-. 0.0 0.0 0.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 53.32;53.71;53.22;51.49;52.82;53.44;53.85;54.41;54.51;54.83;55.51;56.09;54.36;55.81;55.87;56.76;57.88;59.12;59.35;59.15 53.31999969482422;53.709999084472656;53.220001220703125;51.4900016784668;52.81999969482422;53.44000244140625;53.849998474121094;54.40999984741211;54.5099983215332;54.82999801635742;55.5099983215332;56.09000015258789;54.36000061035156;55.80999755859375;55.869998931884766;56.76000213623047;57.880001068115234;59.119998931884766;59.349998474121094;59.14999771118164 30.700000762939453;33.26999855041504;32.96000289916992;33.22999954223633;31.45500087738037;36.75;41.96000289916992;44.56999969482422;43.30499839782715;46.56999969482422;47.67500114440918;53.55000114440918;54.40999984741211;44.72999954223633;38.25;54.36000061035156;56.970001220703125;59.24999809265137;60.05500030517578;61.46500015258789 False 20.0 20.0 0.0 0.3940231800079345 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False True 2X64_GSH_K 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__1__1.C_1.D__1.K 2x64 1 artifact 26 9 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.K C 3 2x64__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 -7.129799999999999;-9.7834;-14.94205 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 9 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_34_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_103_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_102_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.V;1.U D;C 4;4 1.C_65_64;1.C_64_63;1.C_63_62;1.C_101_100;1.C_51_50;1.C_34_33;1.D_103_101;1.D_102_100 1.C_8_7;1.C_11_10;1.C_12_11;1.C_13_12;1.C_33_32;1.C_34_33;1.C_37_36;1.C_38_37;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_62_61;1.C_63_62;1.C_64_63;1.C_65_64;1.C_101_100;1.C_105_104;1.C_109_108;1.C_163_162;1.C_170_169;1.D_98_96;1.D_99_97;1.D_102_100;1.D_103_101 16.0 1.14 12.0 2.06 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['34.69', '66.85', '62.94'] ['9.32', '19.35', '34.73'] ['17.63', '28.40', '9.46'] ['0.00', '0.00', '0.29'] ['-98.14', '136.82', '50.54'] ['CA3,N3'] ['4520'] ['1.46'] ['0.02'] ['0.00'] ['2.03'] ['1.50'] ['CB2,CA2,C2', 'CA3,N3,C2', 'C3,CA3,N3'] ['85', '302', '54'] ['109.76', '122.34', '110.43'] ['2.06', '1.44', '1.93'] ['0.08', '3.02', '4.02'] ['-2.41', '5.12', '4.55'] ['104.78', '129.70', '119.20'] ['SG2'] ['3.10'] ['0.46'] ['13'] Pass GSH -1027049 168 2X64__N__GSH 0.838 0.248 61.19 1.0 20.0 1.0 D 1224.0 N 3.0 . True 0.13;0.084;0.139;0.106;0.095;0.081;0.124;0.125;0.083;0.134;0.106;0.158;0.145;0.087;0.093;0.107;0.274;0.266;0.236;0.31;0.185;0.251;0.153;0.172;0.164;0.137;0.131;0.13;0.142;0.15;0.131;0.089;0.08;0.118;0.099;0.109;0.084;0.095;0.089;0.084;0.107;0.117;0.12;0.17;0.11;0.124;0.102;0.146 -0.468;-0.827;0.051;-0.476;-0.736;-0.889;-0.325;-0.278;-0.811;-0.028;-0.37;0.489;0.564;-0.79;-0.974;-0.579;1.913;2.113;1.139;3.226;0.107;2.305;0.159;0.615;0.567;0.116;-0.165;-0.01;0.205;0.281;-0.379;-0.829;-0.899;-0.222;-0.864;-0.68;-0.84;-0.736;-0.757;-0.875;-0.402;-0.312;-0.185;0.636;-0.449;-0.297;-0.554;nan 0.974;0.971;0.969;0.975;0.985;0.981;0.967;0.985;0.957;0.916;0.959;0.952;0.955;0.969;0.982;0.983;0.8;0.817;0.912;0.894;0.846;0.821;0.91;0.875;0.945;0.951;0.956;0.951;0.975;0.896;0.913;0.977;0.985;0.982;0.974;0.968;0.982;0.982;0.966;0.976;0.959;0.971;0.944;0.962;0.969;0.977;0.974;0.929 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.77;25.46;29.52;30.91;24.55;37.43;40.93;34.16;44.68;34.47;42.59;26.42;26.88;32.34;34.99;27.94;27.02;26.51;27.71;29.0;29.66;33.22;36.8;35.73;38.84;39.51;38.78;21.68;20.77;26.41;27.45;22.53;32.66;23.55;23.03;26.53;25.54;22.6;38.61;35.36;28.34;24.91;25.23;30.0;29.74;27.91;38.99;26.82;28.5;33.88;34.06;30.27;36.56;34.14;44.71;30.34;29.4;32.41;32.29;32.69;32.09;33.43;32.37;33.26;37.32;39.67;34.48;36.69;32.01;43.28;45.65;46.6;43.94;50.38;58.7;67.71;64.21;43.04;43.23;43.7;41.85;40.95;40.71;44.14;43.38;41.71;43.5;42.93;41.53;39.17;45.36;50.86;35.38;32.23;31.04;28.94;35.84;41.07;25.18;22.94;26.62;26.79;23.25;25.83;24.92;24.98;25.62;25.69;30.92;31.54;27.8;37.04;39.05;46.03;68.6;72.52;79.06;77.19;78.5;91.18;91.37;99.45;79.75;81.95;88.33;88.43;85.86;86.98;86.0;88.84;83.87;85.89;86.77;89.54;90.47;90.84;94.17;78.79;76.98;84.51;83.22;77.87;77.85;79.91;80.29;85.45;89.21;95.56;98.17;95.6;108.06;72.89;68.48;73.73;71.57;67.34;64.37;63.06;64.84;60.31;62.64;64.57;59.6;63.84;62.51;69.82;69.55;55.71;59.2;49.67;43.45;67.88;66.87;68.61;69.83;66.35;70.68;61.44;60.67;60.44;61.52;51.98;48.91;48.55;45.42;49.07;44.04;40.93;42.28;43.77;44.48;46.42;45.27;35.61;34.59;37.26;34.2;34.79;38.35;35.53;33.01;32.01;34.71;33.03;34.25;33.1;34.64;41.26;46.46;37.73;36.87;34.64;32.4;31.27;34.75;33.33;32.49;25.61;34.4;32.73;25.82;32.03;31.7;36.35;35.82;37.69;55.57;54.63;45.33;33.24;31.03;32.14;31.32;32.31;25.72;24.27;27.37;27.69;25.54;24.18;23.46;28.99;30.21;24.7;24.17;21.85;16.8;25.25;25.5;31.75;32.75;25.47;28.11;26.88;27.48;21.75;23.09;25.94;24.3;26.9;30.95;24.16;24.71;26.57;25.34;27.04;33.97;34.82;24.98;25.33;26.2;30.33;28.66;28.98;37.72;26.94;28.02;32.58;33.18;28.07;32.14;34.09;34.93;35.11;35.89;29.0;29.07;31.88;31.07;30.55;33.75;29.16;32.7;32.15;36.5;37.18;31.6;30.96;33.82;29.25;33.61;29.33;36.24;34.86;34.98;37.2;40.48;40.34;36.61;37.44;40.05;37.08;39.18;40.36;38.28;39.17;39.27;39.67;40.1;41.13;45.5;44.61;42.53;44.47;50.37;45.18;51.56;48.58;49.01;26.22;26.29;28.16;26.19;27.44;29.97;32.9;29.16;33.55;29.75;37.21;35.25;27.37;26.58;29.44;30.24;29.72;30.3;28.98;32.53;33.74;37.21;37.83;32.49;33.19;35.97;32.37;34.71;35.95;33.31;34.84;34.49;35.11;66.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;6;12;7;9;7;9;8;8;9;5;6;7;7;9;9;9;11;10;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;13;15;12;13;8;15;1 11;5;11;6;8;6;8;7;7;8;4;5;6;6;8;8;8;10;5;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;1 11;5;11;6;8;6;8;7;7;8;4;5;6;6;8;8;8;10;5;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X64_C:ARG.95-.;2X64_C:ALA.98-.;2X64_C:PHE.99-.;2X64_C:SER.100-.;2X64_C:ASN.101-.;2X64_C:SER.102-.;2X64_C:ASP.103-.;2X64_C:VAL.104-.;2X64_C:PRO.106-.;2X64_D:MET.8-.;2X64_D:GLY.10-.;2X64_D:ALA.11-.;2X64_D:CYS.12-.;2X64_D:SER.13-.;2X64_D:LEU.14-.;2X64_D:ASP.16-.;2X64_D:ASP.33-.;2X64_D:HIS.34-.;2X64_D:GLN.35-.;2X64_D:MET.37-.;2X64_D:LYS.38-.;2X64_D:TYR.42-.;2X64_D:ASN.46-.;2X64_D:SER.48-.;2X64_D:GLY.49-.;2X64_D:ALA.50-.;2X64_D:VAL.51-.;2X64_D:PRO.52-.;2X64_D:ALA.53-.;2X64_D:THR.62-.;2X64_D:GLN.63-.;2X64_D:ASN.64-.;2X64_D:ALA.65-.;2X64_D:ALA.66-.;2X64_D:ILE.67-.;2X64_D:LEU.68-.;2X64_D:SER.100-.;2X64_D:ASN.101-.;2X64_D:SER.102-.;2X64_D:HIS.105-.;2X64_D:PRO.106-.;2X64_D:TYR.108-.;2X64_D:TRP.109-.;2X64_D:PHE.112-.;2X64_D:TYR.163-.;2X64_D:VAL.166-.;2X64_D:TRP.170-.;2X64_L:CL..-. 0.0 0.0 0.0 0.0 0.0 False False N . 3.0 20.0 20.0 0.0 False 58.92;59.38;58.86;57.63;58.4;59.18;59.88;60.58;60.72;60.98;61.54;61.8;59.78;62.49;64.25;62.34;63.32;64.54;64.67;64.63 58.92000198364258;59.380001068115234;58.86000061035156;57.62999725341797;58.400001525878906;59.18000030517578;59.880001068115234;60.58000183105469;60.720001220703125;60.980003356933594;61.540000915527344;61.79999923706055;59.78000259399414;62.4900016784668;64.25;62.34000015258789;63.31999969482422;64.54000091552734;64.66999816894531;64.62999725341797 33.75;35.17999839782715;34.9900016784668;35.25;34.75;36.10499954223633;40.93000030517578;43.45000076293945;40.93000030517578;44.310001373291016;45.31500053405762;51.42000198364258;58.78000068664551;44.480003356933594;43.5;51.42000198364258;61.53000068664551;63.76499938964844;62.4900016784668;69.83000183105469 False 20.0 20.0 0.0 0.4230461120605469 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False True 2X64_GSH_N 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__1__1.C_1.D__1.N 2x64 1 artifact 25 10 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.N D 3 2x64__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 -14.5334;-28.00065;-7.13275 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 10 1.C_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_101_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_163_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_34_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.C;1.D C;D 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.V;1.U D;C 4;4 1.D_163_161;1.D_65_63;1.D_34_32;1.D_64_62;1.D_101_99;1.D_51_49;1.D_63_61;1.C_103_102 1.C_98_97;1.C_99_98;1.C_102_101;1.C_103_102;1.D_8_6;1.D_11_9;1.D_12_10;1.D_13_11;1.D_34_32;1.D_37_35;1.D_38_36;1.D_48_46;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_101_99;1.D_105_103;1.D_109_107;1.D_163_161;1.D_170_168 16.0 1.23 12.0 2.5 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['40.60', '63.82', '63.67'] ['7.98', '13.71', '34.73'] ['23.86', '35.15', '10.18'] ['0.00', '0.00', '0.00'] ['-104.37', '130.06', '49.81'] ['C2,N3'] ['1637'] ['1.33'] ['0.02'] ['0.00'] ['2.55'] ['1.39'] ['CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['85', '34', '302', '54'] ['109.76', '114.19', '122.34', '110.43'] ['2.06', '1.12', '1.44', '1.93'] ['0.32', '0.19', '6.31', '1.31'] ['-2.22', '-2.59', '7.40', '3.14'] ['105.18', '111.28', '132.99', '116.48'] Pass GSH -1027050 169 2X64__H__GSH 0.805 0.257 60.2 1.0 20.0 1.0 A 1224.0 H 3.0 . True 0.197;0.158;0.133;0.159;0.108;0.108;0.142;0.272;0.313;0.165;0.235;0.252;0.297;0.352;0.206;0.162;0.277;0.28;0.197;0.156;0.142;0.231;0.12;0.158;0.132;0.114;0.128;0.123;0.093;0.093;0.112;0.132;0.126;0.128;0.186;0.192;0.124;0.128;0.103;0.146;0.134;0.188;0.099;0.091;0.115;0.097;0.102;0.087;0.058 1.137;0.47;0.044;0.862;-0.443;-0.698;-0.057;2.322;2.496;0.455;1.124;2.153;1.602;4.277;0.977;0.45;2.393;2.66;1.075;0.433;0.205;1.705;-0.538;0.236;0.027;-0.294;-0.323;-0.422;-0.691;-0.767;-0.377;-0.087;-0.078;-0.098;1.17;1.051;-0.176;-0.222;-0.534;-0.239;0.062;0.975;-0.592;-0.798;-0.327;-0.728;-0.711;-0.743;nan 0.949;0.963;0.979;0.966;0.952;0.969;0.959;0.938;0.87;0.898;0.858;0.693;0.883;0.886;0.888;0.941;0.966;0.978;0.94;0.968;0.979;0.917;0.956;0.937;0.976;0.965;0.975;0.962;0.952;0.978;0.967;0.977;0.952;0.944;0.918;0.883;0.974;0.956;0.969;0.948;0.957;0.974;0.972;0.982;0.971;0.986;0.962;0.958;0.91 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;7;7;9;9;9;9;11;10;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;13;15;12;13;8;15;12;6;12;7;9;7;9;8;8;1 8;4;5;6;6;8;8;8;8;5;5;8;7;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;11;5;11;6;8;6;8;7;7;1 8;4;5;6;6;8;8;8;8;5;5;8;7;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;11;5;11;6;8;6;8;7;7;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 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2X64_A:MET.8-.;2X64_A:GLY.10-.;2X64_A:ALA.11-.;2X64_A:CYS.12-.;2X64_A:SER.13-.;2X64_A:LEU.14-.;2X64_A:ASP.16-.;2X64_A:LEU.32-.;2X64_A:ASP.33-.;2X64_A:HIS.34-.;2X64_A:GLN.35-.;2X64_A:MET.37-.;2X64_A:LYS.38-.;2X64_A:TYR.42-.;2X64_A:ASN.46-.;2X64_A:SER.48-.;2X64_A:GLY.49-.;2X64_A:ALA.50-.;2X64_A:VAL.51-.;2X64_A:PRO.52-.;2X64_A:ALA.53-.;2X64_A:THR.62-.;2X64_A:GLN.63-.;2X64_A:ASN.64-.;2X64_A:ALA.65-.;2X64_A:ALA.66-.;2X64_A:ILE.67-.;2X64_A:LEU.68-.;2X64_A:SER.100-.;2X64_A:ASN.101-.;2X64_A:SER.102-.;2X64_A:HIS.105-.;2X64_A:PRO.106-.;2X64_A:TYR.108-.;2X64_A:TRP.109-.;2X64_A:PHE.112-.;2X64_A:TYR.163-.;2X64_A:VAL.166-.;2X64_A:TRP.170-.;2X64_B:ARG.95-.;2X64_B:ALA.98-.;2X64_B:PHE.99-.;2X64_B:SER.100-.;2X64_B:ASN.101-.;2X64_B:SER.102-.;2X64_B:ASP.103-.;2X64_B:VAL.104-.;2X64_B:PRO.106-.;2X64_J:CL..-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 57.07;57.57;56.95;55.37;56.53;57.6;58.67;59.5;59.62;60.0;60.65;61.28;59.64;61.61;63.65;62.03;62.99;64.26;64.49;64.44 57.06999969482422;57.56999969482422;56.95000076293945;55.369998931884766;56.529998779296875;57.599998474121094;58.66999816894531;59.5;59.619998931884766;60.0;60.64999771118164;61.28000259399414;59.63999938964844;61.6099967956543;63.64999771118164;62.029998779296875;62.9900016784668;64.25999450683594;64.48999786376953;64.44000244140625 35.34000015258789;40.099998474121094;40.099998474121094;40.9900016784668;37.77000045776367;40.78000068664551;46.21500015258789;48.90999984741211;42.470001220703125;52.380001068115234;53.15500068664551;58.66999816894531;60.92999839782715;52.56999969482422;49.08500099182129;59.369998931884766;61.5099983215332;64.44000244140625;64.3900032043457;74.51499938964844 False 20.0 20.0 0.0 0.3598537445068359 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False True 2X64_GSH_H 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__2__1.A_1.B__1.H 2x64 2 artifact 25 10 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.H A 3 2x64__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 2.1433500000000003;-14.322550000000001;48.36825 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 10 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_163_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_163_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_102_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.S A 4 1.A_65_63;1.A_64_62;1.A_163_161;1.A_63_61;1.A_101_99;1.A_51_49;1.B_103_102;1.B_102_101 1.A_8_6;1.A_11_9;1.A_12_10;1.A_13_11;1.A_34_32;1.A_37_35;1.A_38_36;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_101_99;1.A_105_103;1.A_109_107;1.A_163_161;1.A_170_168;1.B_98_97;1.B_99_98;1.B_102_101;1.B_103_102 16.0 1.04 12.0 2.6 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['37.76', '65.05', '64.65'] ['8.59', '15.96', '34.73'] ['20.87', '32.41', '11.17'] ['0.00', '0.00', '0.00'] ['-101.38', '132.80', '48.82'] ['C2,N3'] ['1637'] ['1.33'] ['0.02'] ['0.00'] ['2.08'] ['1.38'] ['CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['85', '34', '302', '54'] ['109.76', '114.19', '122.34', '110.43'] ['2.06', '1.12', '1.44', '1.93'] ['0.48', '0.16', '6.77', '2.10'] ['-2.14', '-2.90', '7.73', '3.55'] ['105.34', '110.94', '133.45', '117.28'] Pass GSH -1027051 170 2X64__I__GSH 0.932 0.151 54.54 1.0 20.0 1.0 B 1224.0 I 3.0 . 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29.83;28.78;32.28;30.5;26.24;29.52;39.02;42.06;50.92;36.64;36.3;29.3;26.61;30.91;32.38;26.37;27.05;27.25;33.06;31.78;28.94;30.0;31.69;31.83;33.1;33.76;31.79;31.36;32.2;37.05;36.51;34.53;37.43;33.21;32.23;36.66;35.97;26.33;41.8;31.38;35.34;34.32;33.59;36.59;35.77;34.72;36.23;32.9;32.56;35.78;36.33;33.69;39.5;39.22;45.66;31.97;31.54;36.32;36.31;35.37;35.31;34.64;39.85;40.37;44.42;44.02;39.36;53.35;62.26;65.48;70.29;50.14;50.5;23.97;24.72;29.65;29.85;26.85;28.54;29.81;30.55;29.98;33.22;38.82;38.44;25.03;25.15;30.1;29.52;26.21;26.13;22.27;29.98;28.4;30.09;31.09;30.21;35.8;42.1;51.08;51.1;24.57;26.05;33.34;36.48;29.47;29.96;31.6;28.88;31.09;28.53;27.83;28.48;26.52;30.52;35.86;24.48;23.73;27.99;26.51;26.17;26.27;25.07;23.28;27.38;28.19;23.05;25.7;24.36;24.8;19.97;18.94;24.97;25.94;20.67;28.8;31.54;30.72;29.79;32.24;40.62;38.99;31.97;35.35;34.95;40.12;43.92;47.91;58.07;56.9;52.01;62.79;62.01;72.64;61.79;66.94;75.31;78.42;71.93;74.47;75.18;76.97;73.93;75.21;39.58;39.37;44.53;42.77;40.76;44.17;49.38;46.57;43.39;45.59;52.34;54.07;49.04;63.13;44.5;41.99;48.89;49.03;39.57;37.8;39.3;36.5;39.51;36.35;45.45;44.85;44.41;43.97;50.5;51.01;43.6;54.91;47.76;39.82;44.25;42.86;46.12;46.7;45.75;60.24;40.91;39.81;44.52;46.22;39.3;37.99;40.37;42.65;38.72;32.24;28.75;31.64;31.72;29.67;29.51;29.54;26.32;26.82;29.79;29.18;28.27;31.96;26.84;26.89;28.19;32.4;30.42;29.33;31.41;31.69;40.23;44.61;34.93;32.53;32.91;34.36;31.78;33.61;32.41;32.51;24.82;33.04;29.52;21.23;29.84;29.87;33.94;34.56;29.8;43.65;39.76;42.16;29.55;30.25;32.95;32.67;31.66;29.99;30.55;30.38;29.79;31.9;26.34;25.95;30.95;31.65;27.62;27.91;26.3;31.72;27.17;26.93;30.27;30.7;26.58;29.96;28.16;30.77;24.18;23.15;26.66;25.76;21.8;28.28;22.46;21.14;26.34;26.2;18.7;35.79;25.52;20.4;24.7;25.08;27.39;28.69;27.73;37.79;27.87;27.41;29.45;29.38;27.76;31.47;33.22;34.13;32.71;33.63;24.9;24.72;30.46;31.84;26.51;30.12;26.61;26.55;25.85;34.49;37.56;22.96;22.68;25.26;21.18;26.21;21.99;27.87;22.74;32.17;33.14;37.06;37.12;33.01;33.23;34.91;33.55;34.09;36.27;36.2;35.94;37.9;37.28;28.22;30.52;35.66;36.01;33.05;34.72;40.75;34.83;42.27;38.11;39.24;23.72;23.58;28.69;29.02;24.45;25.59;26.59;26.53;23.71;26.39;26.86;23.41;25.74;25.32;29.06;28.83;27.07;26.62;26.56;23.07;24.52;28.02;26.71;24.32;25.8;28.64;25.93;28.45;30.34;27.13;29.57;28.71;29.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;6;12;7;9;7;9;8;12;13;9;9;5;6;7;7;9;9;9;9;11;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;13;15;12;13;8;15 11;5;11;6;8;6;8;7;11;12;8;8;4;5;6;6;8;8;8;8;10;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14 11;5;11;6;8;6;8;7;11;12;8;8;4;5;6;6;8;8;8;8;10;8;6;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X64_A:ARG.95-.;2X64_A:ALA.98-.;2X64_A:PHE.99-.;2X64_A:SER.100-.;2X64_A:ASN.101-.;2X64_A:SER.102-.;2X64_A:ASP.103-.;2X64_A:VAL.104-.;2X64_A:ARG.141-.;2X64_B:TYR.6-.;2X64_B:ILE.7-.;2X64_B:MET.8-.;2X64_B:GLY.10-.;2X64_B:ALA.11-.;2X64_B:CYS.12-.;2X64_B:SER.13-.;2X64_B:LEU.14-.;2X64_B:ASP.16-.;2X64_B:LEU.32-.;2X64_B:ASP.33-.;2X64_B:HIS.34-.;2X64_B:MET.37-.;2X64_B:LYS.38-.;2X64_B:TYR.42-.;2X64_B:ASN.46-.;2X64_B:SER.48-.;2X64_B:GLY.49-.;2X64_B:ALA.50-.;2X64_B:VAL.51-.;2X64_B:PRO.52-.;2X64_B:ALA.53-.;2X64_B:THR.62-.;2X64_B:GLN.63-.;2X64_B:ASN.64-.;2X64_B:ALA.65-.;2X64_B:ALA.66-.;2X64_B:ILE.67-.;2X64_B:LEU.68-.;2X64_B:SER.100-.;2X64_B:ASN.101-.;2X64_B:SER.102-.;2X64_B:HIS.105-.;2X64_B:PRO.106-.;2X64_B:TYR.108-.;2X64_B:TRP.109-.;2X64_B:PHE.112-.;2X64_B:TYR.163-.;2X64_B:VAL.166-.;2X64_B:TRP.170-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 52.48;52.84;52.5;51.07;52.07;52.66;53.25;53.9;54.04;54.25;54.62;54.92;53.14;55.71;58.35;55.45;56.32;57.57;57.84;57.72 52.480003356933594;52.84000015258789;52.5;51.06999969482422;52.06999969482422;52.65999984741211;53.25;53.900001525878906;54.040000915527344;54.25;54.619998931884766;54.92000198364258;53.13999938964844;55.709999084472656;58.349998474121094;55.45000076293945;56.31999969482422;57.56999969482422;57.84000015258789;57.720001220703125 33.05000114440918;33.61999702453613;32.545000076293945;32.10000038146973;31.720001220703125;33.81500053405762;35.790000915527344;36.25;39.220001220703125;35.79999923706055;38.720001220703125;40.76000213623047;39.369998931884766;34.42499923706055;33.135000228881836;44.900001525878906;46.39500045776367;46.70000076293945;46.46000099182129;46.220001220703125 False 20.0 20.0 0.0 0.3742942810058594 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False True 2X64_GSH_I 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__2__1.A_1.B__1.I 2x64 2 artifact 25 11 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.I B 3 2x64__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 8.557300000000001;-28.3825;34.325450000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 1.A_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_103_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_102_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_163_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_34_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.S;1.T A;B 4;4 1.B_163_162;1.B_65_64;1.B_34_33;1.B_64_63;1.B_101_100;1.B_51_50;1.B_63_62;1.A_103_101;1.A_102_100 1.A_98_96;1.A_99_97;1.A_102_100;1.A_103_101;1.B_8_7;1.B_11_10;1.B_12_11;1.B_13_12;1.B_34_33;1.B_37_36;1.B_38_37;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_101_100;1.B_105_104;1.B_109_108;1.B_163_162;1.B_170_169 16.0 1.1 12.0 2.99 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['172.63', '172.18'] ['10.47', '9.13'] ['4.45', '0.80'] ['0.25', '0.18'] ['-0.33', '178.60'] ['CB2,CA2', 'O2,C2'] ['34', '10000'] ['1.53', '1.23'] ['0.01', '0.02'] ['0.00', '0.00'] ['2.55', '-2.42'] ['1.55', '1.18'] ['CG1,CB1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '3342', '34', '366', '1637', '34', '302'] ['113.84', '111.16', '111.28', '116.54', '122.99', '114.19', '122.34'] ['2.33', '2.72', '1.43', '2.02', '2.15', '1.12', '1.44'] ['1.78', '0.06', '1.69', '4.07', '0.68', '0.04', '1.79'] ['-2.52', '-3.69', '-2.86', '6.63', '-5.72', '2.13', '4.26'] ['107.96', '101.10', '107.20', '129.91', '110.71', '116.59', '128.47'] Pass GSH -1027052 171 2X64__P__GSH 0.841 0.224 59.77 1.0 20.0 1.0 E 1224.0 P 3.0 . True 0.123;0.112;0.118;0.093;0.088;0.115;0.107;0.153;0.256;0.291;0.232;0.251;0.277;0.255;0.181;0.113;0.088;0.124;0.172;0.119;0.102;0.115;0.128;0.127;0.088;0.095;0.116;0.094;0.089;0.101;0.102;0.111;0.106;0.111;0.11;0.131;0.098;0.104;0.087;0.114;0.102;0.1;0.109;0.093;0.09;0.079;0.103;0.093 -0.231;-0.273;-0.222;-0.543;-0.774;-0.569;-0.579;0.131;1.645;2.524;1.081;2.135;1.335;2.383;0.591;-0.36;-0.661;-0.116;0.605;-0.198;-0.507;-0.334;-0.422;-0.242;-0.756;-0.632;-0.547;-0.956;-0.757;-0.644;-0.542;-0.432;-0.419;-0.43;-0.39;-0.1;-0.684;-0.673;-0.862;-0.698;-0.507;-0.685;-0.426;-0.767;-0.74;-0.997;-0.692;-0.641 0.971;0.975;0.976;0.972;0.969;0.982;0.98;0.967;0.821;0.895;0.894;0.891;0.857;0.845;0.871;0.855;0.916;0.911;0.955;0.962;0.974;0.918;0.955;0.963;0.988;0.98;0.983;0.98;0.978;0.99;0.975;0.961;0.965;0.973;0.968;0.953;0.97;0.982;0.978;0.969;0.983;0.984;0.99;0.982;0.984;0.975;0.976;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.64;33.36;31.47;27.8;37.45;44.43;52.73;48.63;25.54;26.36;32.59;33.67;31.05;31.83;36.98;35.59;32.13;36.09;36.71;34.0;33.16;40.45;45.71;27.7;26.5;28.55;27.05;29.8;35.38;22.75;20.97;28.74;30.49;20.65;23.57;23.14;24.31;25.59;26.14;28.67;29.82;28.04;35.14;37.76;29.29;42.37;44.68;53.8;51.48;43.91;47.68;46.58;52.66;58.09;62.23;68.98;67.6;68.31;90.11;92.22;100.91;68.78;70.27;77.52;78.55;73.22;75.41;75.81;77.72;74.63;76.05;75.5;77.9;79.82;79.37;81.7;102.65;131.54;132.31;123.61;71.66;70.2;75.69;74.42;70.98;72.54;74.48;73.6;74.9;77.67;83.77;86.87;82.33;98.23;107.57;113.68;120.54;66.47;62.05;67.22;66.06;59.07;55.19;54.16;54.94;50.8;53.23;57.23;53.96;61.75;60.38;65.16;62.4;58.88;75.9;68.4;64.27;66.72;65.7;65.75;66.36;67.09;76.67;58.58;56.23;55.76;57.24;46.67;43.26;42.77;41.06;44.47;36.55;33.89;35.18;37.25;37.24;37.75;37.05;26.99;24.86;29.02;28.81;25.86;30.3;26.85;27.42;27.31;32.11;30.3;28.76;30.28;30.21;35.21;37.42;27.83;29.26;19.92;28.29;25.87;28.07;30.4;25.97;13.14;25.36;19.08;14.54;22.72;23.92;29.6;31.92;29.38;47.2;41.7;43.98;25.52;25.18;29.55;30.36;24.87;24.22;25.3;26.54;27.54;26.45;21.03;22.56;28.15;29.51;24.26;24.47;23.38;22.87;23.19;22.8;29.9;30.39;20.62;21.25;20.73;20.46;22.05;20.49;24.8;22.4;20.67;25.75;22.73;22.34;26.26;26.49;20.64;27.23;23.96;24.17;25.02;24.83;29.88;30.14;23.56;36.6;26.66;25.95;29.24;30.37;26.04;30.28;32.97;33.06;33.08;33.48;25.17;25.66;31.8;34.71;26.22;29.71;25.99;23.76;25.55;32.65;32.5;25.11;25.0;27.53;23.24;27.57;23.53;29.89;31.33;30.5;31.34;35.8;36.15;30.52;30.91;32.85;30.72;31.32;33.6;32.33;32.23;32.99;32.69;26.81;27.63;32.56;32.68;29.19;30.05;36.11;29.49;36.81;32.36;34.07;21.74;20.78;23.93;25.5;20.91;21.93;24.09;20.75;22.78;20.29;24.03;21.77;17.77;17.43;23.84;24.52;17.84;17.82;16.83;21.4;22.03;27.05;28.8;21.07;22.17;24.99;21.69;24.63;26.34;23.1;25.78;24.59;25.19;24.75;24.39;25.58;25.91;25.07;29.74;34.6;32.85;33.54;30.57;28.45;19.51;19.2;23.86;23.1;19.35;19.61;19.13;22.47;24.89;21.23;22.68;24.98;24.02;25.16;26.89;24.43;17.96;17.1;21.6;22.53;17.85;20.81;17.39;17.58;21.09;21.38;17.89;29.82;34.74;19.4;16.4;16.77;21.81;22.35;18.03;21.57;17.12;17.31;21.54;21.98;18.35;28.12;28.94;33.93;17.87;16.51;21.78;22.36;19.86;19.55;20.12;21.52;22.44;27.05;29.51;23.6;26.3;21.91 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;7;7;9;9;9;9;11;10;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;13;15;12;13;8;15;12;6;12;7;9;7;9;8;8 8;4;5;6;6;8;8;8;8;10;9;8;9;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;11;5;11;6;8;6;8;7;7 8;4;5;6;6;8;8;8;8;10;9;8;9;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;12;14;11;12;7;14;11;5;11;6;8;6;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X64_E:MET.8-.;2X64_E:GLY.10-.;2X64_E:ALA.11-.;2X64_E:CYS.12-.;2X64_E:SER.13-.;2X64_E:LEU.14-.;2X64_E:ASP.16-.;2X64_E:LEU.32-.;2X64_E:ASP.33-.;2X64_E:HIS.34-.;2X64_E:GLN.35-.;2X64_E:MET.37-.;2X64_E:LYS.38-.;2X64_E:TYR.42-.;2X64_E:ASN.46-.;2X64_E:SER.48-.;2X64_E:GLY.49-.;2X64_E:ALA.50-.;2X64_E:VAL.51-.;2X64_E:PRO.52-.;2X64_E:ALA.53-.;2X64_E:THR.62-.;2X64_E:GLN.63-.;2X64_E:ASN.64-.;2X64_E:ALA.65-.;2X64_E:ALA.66-.;2X64_E:ILE.67-.;2X64_E:LEU.68-.;2X64_E:SER.100-.;2X64_E:ASN.101-.;2X64_E:SER.102-.;2X64_E:HIS.105-.;2X64_E:PRO.106-.;2X64_E:TYR.108-.;2X64_E:TRP.109-.;2X64_E:PHE.112-.;2X64_E:TYR.163-.;2X64_E:VAL.166-.;2X64_E:TRP.170-.;2X64_F:ARG.95-.;2X64_F:ALA.98-.;2X64_F:PHE.99-.;2X64_F:SER.100-.;2X64_F:ASN.101-.;2X64_F:SER.102-.;2X64_F:ASP.103-.;2X64_F:VAL.104-.;2X64_F:PRO.106-. 0.0 0.0 0.0 0.0 0.0 False False P . 3.0 20.0 20.0 0.0 False 58.42;58.91;58.64;57.35;58.28;58.29;57.98;58.41;58.48;58.86;59.48;60.06;58.16;60.17;61.02;60.77;61.95;63.25;63.44;63.42 58.42000198364258;58.90999984741211;58.63999938964844;57.349998474121094;58.28000259399414;58.290000915527344;57.980003356933594;58.40999984741211;58.480003356933594;58.86000061035156;59.480003356933594;60.060001373291016;58.15999984741211;60.16999816894531;61.02000045776367;60.77000045776367;61.95000076293945;63.25;63.44000244140625;63.42000198364258 26.27999973297119;29.260000228881836;29.140000343322754;29.3799991607666;28.06999969482422;31.90999984741211;34.83500099182129;37.2450008392334;34.2450008392334;37.75;41.060001373291016;47.290000915527344;52.96500015258789;37.45000076293945;35.48500061035156;47.37500190734863;57.610002517700195;60.114999771118164;60.060001373291016;64.9000015258789 False 20.0 20.0 0.0 0.3577637672424316 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False True 2X64_GSH_P 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__3__1.E_1.F__1.P 2x64 3 artifact 25 12 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.P E 3 2x64__3__1.P 1 P GSH SMALLMOLECULE cofactor 11 -24.5008;27.3844;10.300350000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 12 1.E_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_163_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.E_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_38_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_34_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_103_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_102_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.X;1.W F;E 4;4 1.E_65_62;1.E_64_61;1.E_163_160;1.E_63_60;1.E_101_98;1.E_51_48;1.E_34_31;1.E_38_35;1.F_103_101;1.F_102_100 1.E_8_5;1.E_11_8;1.E_12_9;1.E_13_10;1.E_34_31;1.E_37_34;1.E_38_35;1.E_48_45;1.E_49_46;1.E_50_47;1.E_51_48;1.E_52_49;1.E_62_59;1.E_63_60;1.E_64_61;1.E_65_62;1.E_101_98;1.E_105_102;1.E_109_106;1.E_163_160;1.E_170_167;1.F_98_96;1.F_99_97;1.F_102_100;1.F_103_101 15.0 1.04 12.0 2.3 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['38.44', '64.81', '60.49'] ['8.44', '15.52', '34.73'] ['21.59', '32.94', '7.00'] ['0.00', '0.00', '0.86'] ['-102.10', '132.27', '52.99'] ['CG1,CD1,N2', 'CB2,CA2,C2', 'CA3,N3,C2', 'C3,CA3,N3'] ['471', '85', '302', '54'] ['115.83', '109.76', '122.34', '110.43'] ['1.73', '2.06', '1.44', '1.93'] ['0.36', '0.37', '4.67', '3.34'] ['2.04', '-2.20', '6.27', '4.20'] ['119.36', '105.23', '131.35', '118.52'] Pass GSH -1027053 172 2X64__R__GSH 0.875 0.18 55.12 0.925 20.0 1.0 F 1224.0 R 3.0 . True 0.112;0.093;0.089;0.101;0.102;0.084;0.089;0.106;0.124;0.087;0.14;0.106;0.109;0.123;0.107;0.18;0.21;0.153;0.177;0.235;0.204;0.225;0.098;0.109;0.102;0.132;0.102;0.096;0.166;0.105;0.109;0.091;0.139;0.101;0.132;0.109;0.093;0.09;0.081;0.093;0.111;0.096;0.096;0.119;0.117;0.156 -0.329;-0.817;-0.757;-0.644;-0.542;-0.922;-0.955;-0.419;-0.213;-0.677;0.169;-0.266;-0.426;-0.422;-0.579;0.51;1.194;-0.061;0.767;0.774;1.387;1.27;-0.608;-0.321;-0.507;-0.147;-0.487;-0.614;0.562;-0.754;-0.52;-0.703;0.151;-0.826;-0.256;-0.426;-0.767;-0.74;-0.924;-0.641;-0.37;-0.76;-0.723;-0.391;-0.246;nan 0.978;0.971;0.978;0.99;0.975;0.974;0.978;0.965;0.964;0.973;0.978;0.963;0.986;0.961;0.976;0.89;0.809;0.802;0.704;0.638;0.83;0.837;0.94;0.943;0.937;0.942;0.98;0.986;0.905;0.946;0.972;0.966;0.956;0.973;0.971;0.99;0.982;0.984;0.981;0.987;0.967;0.969;0.967;0.977;0.967;0.922 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.52;22.4;25.94;29.11;24.06;19.37;20.0;25.73;25.95;21.56;22.16;25.47;20.78;26.44;23.75;22.96;22.05;20.49;24.8;22.4;20.67;25.75;22.73;22.34;26.26;26.49;20.64;27.23;23.96;24.17;25.02;24.83;29.88;30.14;23.56;36.6;27.36;26.98;28.17;28.54;28.49;32.56;32.36;36.53;23.2;22.6;29.93;30.15;23.79;23.17;23.89;25.17;25.66;31.8;34.71;26.22;29.71;25.99;40.63;41.92;40.68;37.1;46.37;53.15;62.31;62.23;36.0;35.7;39.74;40.19;35.0;34.28;34.97;31.99;36.24;32.55;33.14;34.78;35.22;35.32;41.17;28.76;26.52;28.81;29.43;29.27;35.85;22.96;22.27;32.59;37.43;20.94;25.1;22.64;25.36;32.02;32.66;34.71;35.55;35.56;37.97;38.91;42.76;71.62;74.98;81.66;81.02;81.25;94.17;94.32;103.05;81.84;84.42;92.87;94.52;87.75;88.8;88.32;90.67;86.23;87.81;91.15;94.62;97.55;99.45;98.77;85.44;83.84;92.11;91.12;83.91;83.9;87.32;85.56;92.28;96.65;104.71;108.79;101.76;87.36;82.29;88.12;86.15;78.83;74.36;73.76;73.55;70.79;71.05;70.97;61.55;87.15;85.96;92.34;91.76;82.79;106.89;101.56;97.21;87.69;85.82;84.74;85.01;87.66;101.47;76.74;73.86;71.28;71.31;62.44;58.1;55.97;57.0;59.49;46.35;42.22;43.25;42.55;43.65;44.66;42.81;37.57;36.28;38.67;41.39;36.55;41.31;37.93;42.46;43.53;45.87;46.87;46.64;38.4;37.73;42.17;44.21;41.23;40.4;40.81;36.24;33.32;35.37;35.08;32.88;27.96;30.04;33.62;23.69;30.7;30.06;33.48;34.93;29.83;45.79;51.48;39.02;26.79;26.22;32.3;32.22;25.7;28.39;30.08;33.25;36.17;31.21;27.89;27.92;31.48;33.11;30.64;31.86;31.09;35.98;27.18;26.21;33.62;34.75;23.89;27.72;27.57;27.46;17.96;17.1;21.6;22.53;17.85;20.81;17.39;17.58;21.09;21.38;17.89;29.82;34.74;19.4;16.4;16.77;21.81;22.35;18.03;21.57;19.28;20.11;24.92;26.12;20.89;25.52;27.51;28.34;27.92;28.82;21.52;22.44;27.05;29.51;23.6;26.3;21.91;21.88;22.58;23.9;24.13;23.04;25.62;28.73;26.67;29.51;31.87;28.67;33.01;32.24;33.88;25.86;27.11;29.89;30.28;29.16;30.49;35.83;29.68;36.2;31.43;31.28;21.86;20.66;23.21;21.55;22.25;24.23;26.43;23.85;25.96;23.83;29.12;26.75;25.17;24.87;27.63;27.2;28.13;27.91;28.28;18.96;19.34;24.63;24.86;17.63;18.04;21.29;17.32;20.4;21.54;17.35;19.4;17.34;17.7;64.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;12;7;9;7;9;8;8;9;5;6;7;7;9;9;9;11;10;9;10;13;9;7;5;6;8;8;6;8;10;9;6;6;9;9;7;9;7;11;8;15;12;13;8;15;1 5;11;6;8;6;8;7;7;8;4;5;6;6;8;8;8;10;5;8;5;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;14;11;12;7;14;1 5;11;6;8;6;8;7;7;8;4;5;6;6;8;8;8;10;5;8;5;12;8;6;4;5;7;7;5;7;9;8;5;5;8;8;6;8;6;10;7;14;11;12;7;14;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2X64_E:ALA.98-.;2X64_E:PHE.99-.;2X64_E:SER.100-.;2X64_E:ASN.101-.;2X64_E:SER.102-.;2X64_E:ASP.103-.;2X64_E:VAL.104-.;2X64_E:PRO.106-.;2X64_F:MET.8-.;2X64_F:GLY.10-.;2X64_F:ALA.11-.;2X64_F:CYS.12-.;2X64_F:SER.13-.;2X64_F:LEU.14-.;2X64_F:ASP.16-.;2X64_F:ASP.33-.;2X64_F:HIS.34-.;2X64_F:GLN.35-.;2X64_F:MET.37-.;2X64_F:LYS.38-.;2X64_F:TYR.42-.;2X64_F:ASN.46-.;2X64_F:SER.48-.;2X64_F:GLY.49-.;2X64_F:ALA.50-.;2X64_F:VAL.51-.;2X64_F:PRO.52-.;2X64_F:ALA.53-.;2X64_F:THR.62-.;2X64_F:GLN.63-.;2X64_F:ASN.64-.;2X64_F:ALA.65-.;2X64_F:ALA.66-.;2X64_F:ILE.67-.;2X64_F:LEU.68-.;2X64_F:SER.100-.;2X64_F:ASN.101-.;2X64_F:SER.102-.;2X64_F:HIS.105-.;2X64_F:PRO.106-.;2X64_F:TRP.109-.;2X64_F:PHE.112-.;2X64_F:TYR.163-.;2X64_F:VAL.166-.;2X64_F:TRP.170-.;2X64_O:CL..-. 0.0 0.0 1.0 0.0 0.0 False False R . 3.0 20.0 20.0 3.0 False 53.0;53.46;52.96;51.48;52.61;53.26;53.91;54.6;54.66;55.12;55.87;56.19;54.58;56.93;59.39;56.58;57.33;58.47;58.63;58.48 53.0;53.46000289916992;52.96000289916992;51.480003356933594;52.6099967956543;53.26000213623047;53.90999984741211;54.599998474121094;54.65999984741211;55.119998931884766;55.869998931884766;56.189998626708984;54.58000183105469;56.93000030517578;59.38999938964844;56.58000183105469;57.32999801635742;58.470001220703125;58.62999725341797;58.480003356933594 29.610000610351562;33.480003356933594;34.02000045776367;35.27000045776367;32.36000061035156;33.75;38.709999084472656;41.349998474121094;36.529998779296875;43.25;44.14999771118164;53.26000213623047;54.65999984741211;37.93000030517578;36.2400016784668;54.88999938964844;56.96500015258789;62.26999855041504;60.89999961853027;74.9800033569336 False 20.0 20.0 0.0 0.3797876834869385 3.2438437938690186 2.3 0.22 0.17 1.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.46 2.34 10446.0 1.1969709213169302 40.33910420084403 35.880001068115234 2.3 2.3 1.90 2X64 True 0.0499999999999999 False False 2X64_GSH_R 2x64 2010-02-14 dimeric X-RAY DIFFRACTION TRANSFERASE 2.3 2x64__3__1.E_1.F__1.R 2x64 3 artifact 24 10 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.R F 3 2x64__3__1.R 1 R GSH SMALLMOLECULE cofactor 11 -15.28895;21.7324;28.5482 SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 10 1.E_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_102_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.F_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.F_101_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_163_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_34_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.E;1.F E;F 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q9PE18 1.X;1.W F;E 4;4 1.F_163_161;1.F_34_32;1.F_64_62;1.F_101_99;1.F_51_49;1.F_63_61;1.E_103_100;1.E_102_99 1.E_98_95;1.E_99_96;1.E_102_99;1.E_103_100;1.F_8_6;1.F_11_9;1.F_12_10;1.F_13_11;1.F_34_32;1.F_37_35;1.F_48_46;1.F_49_47;1.F_50_48;1.F_51_49;1.F_52_50;1.F_62_60;1.F_63_61;1.F_64_62;1.F_65_63;1.F_101_99;1.F_105_103;1.F_109_107;1.F_163_161;1.F_170_168 14.0 1.95 12.0 3.1 15.0 ['CB2,CA2,N2,CD1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['257', '89', '89', '117', '116', '348'] ['91.55', '98.59', '99.45', '24.04', '55.84', '55.01'] ['34.37', '33.69', '35.04', '12.16', '6.76', '34.70'] ['10.92', '18.73', '20.89', '6.41', '42.11', '1.51'] ['0.00', '0.00', '0.00', '1.71', '0.00', '2.87'] ['35.16', '164.60', '-13.86', '86.92', '-112.25', '58.48'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.03'] ['5.31'] ['1.58'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['34', '85', '34', '302', '54'] ['111.28', '109.76', '114.19', '122.34', '110.43'] ['1.43', '2.06', '1.12', '1.44', '1.93'] ['7.34', '1.93', '0.06', '3.03', '4.69'] ['7.26', '4.55', '-2.71', '5.12', '4.89'] ['121.64', '119.16', '111.15', '129.71', '119.86'] ['OE1', 'HB22', 'SG2'] ['2.18', '2.18', '3.07'] ['0.43', '0.43', '0.41'] ['24', '24', '28'] yes ['CA2'] ['WRONG HAND'] Fail GSH -1031796 183 1F2E__E__GSH 0.933 0.136 30.65 1.0 20.0 1.0 A 210.0 E 2.0 . 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13.35;14.79;16.48;14.15;12.26;15.4;14.46;16.61;16.96;16.31;18.01;25.39;17.0;18.33;18.36;18.67;17.89;17.9;19.06;18.17;19.54;19.27;18.65;17.76;18.01;18.79;17.07;18.78;20.71;20.93;19.84;18.48;17.81;18.19;16.71;15.93;18.64;19.16;19.47;19.65;27.83;18.19;18.11;17.77;16.14;16.84;19.23;19.18;19.87;20.52;15.83;14.59;15.13;14.32;11.4;13.17;14.31;11.76;10.67;11.31;11.8;24.99;25.99;27.36;27.22;26.71;26.94;28.17;27.12;30.05;28.65;30.32;27.81;28.24;29.0;29.65;29.38;30.87;28.3;31.85;29.47;31.36;31.89;32.75;31.67;30.57;31.01;30.96;32.17;31.53;30.74;30.86;30.76;30.61;30.33;29.51;30.31;26.99;28.11;33.72;38.22;25.81;24.62;24.73;23.28;24.95;24.66;23.86;23.55;22.57;22.8;22.53;23.59;19.28;21.9;18.97;19.53;20.89;22.4;18.88;21.89;20.38;35.61;35.89;37.51;38.63;34.17;33.36;33.71;39.17;42.15;42.67;41.7;43.67;45.85;47.28;47.53;44.76;45.9;48.72;49.2;44.48;42.38;40.64;40.28;50.38;52.19;52.6;51.83;52.51;53.95;55.21;55.53;55.08;55.97;58.03;57.85;56.53;57.2;56.64;56.03;58.59;60.52;62.64;63.98;64.8;64.68;65.67;46.77;44.38;44.03;44.61;43.04;41.88;41.34;41.12;40.38;40.39;40.16;37.89;36.7;36.46;35.7;34.84;32.49;31.85;32.01;34.58;33.95;33.36;32.0;34.59;35.55;31.97;31.57;30.86;30.64;29.53;28.56;26.84;26.17;29.53;32.89;34.19;34.73;39.54;24.28;22.4;22.16;22.05;22.24;20.5;17.1;21.24;21.17;20.64;20.73;21.05;21.63;20.91;20.1;21.23;21.42;20.75;21.14;20.78;20.8;20.08;19.42;21.15;22.61;23.63;19.56;17.66;18.72;17.53;17.38;16.05;19.64;17.55;15.58;18.28;19.75;19.33;20.67;21.78;25.16;24.78;27.28;19.12;18.26;18.81;16.01;18.38;16.93;17.38;17.7;18.48;18.56;21.12;16.96;18.22;16.5;16.71;15.9;17.07;15.19;15.04;14.84;16.68;18.51;19.55;19.53;18.24;20.52;18.87;18.52;15.47;16.99;17.67;17.27;16.55;16.12;16.63;13.72;17.0;18.24;20.07;22.07;16.5;16.29;17.84;15.96;20.7;19.92;19.75;17.63;19.8;22.84;22.57;25.16;22.45;27.41;19.19;21.25;23.07;24.03;22.32;26.02;26.74;26.12;28.72;27.9;24.44;24.8;25.01;23.63;26.77;28.89;31.96;36.22;38.98;31.69;33.56;34.22;35.91;34.01;34.25;34.17;45.15;48.89;51.03;50.38;48.6;50.0;51.08;50.03;51.32;50.14;50.68;21.0;19.67;19.41;19.86;21.69;21.15;20.31;19.94;21.9;18.64;20.33;24.41;17.92;18.34;19.14;21.5;17.43;15.84;17.01;23.45;24.25;23.48;22.63;22.68;23.7;24.0;23.61;25.33;23.63;22.57;23.42;23.26;23.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;7;12;9;5;7;10;12;12;9;7;5;6;7;7;9;8;8;9;9;6;8;12;12;9;7;5;10;8;8;6;8;10;9;8;6;9;9;9;9;5;7;11;10;8;12;13;8;15 6;6;11;8;4;6;9;11;11;8;6;4;5;6;6;8;7;7;8;8;5;7;11;11;8;6;4;9;7;7;5;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;12;7;14 6;6;11;8;4;6;9;11;11;8;6;4;5;6;6;8;7;7;8;8;5;7;11;11;8;6;4;9;7;7;5;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1F2E_A:SER.96-.;1F2E_A:SER.99-.;1F2E_A:PHE.100-.;1F2E_A:LEU.101-.;1F2E_A:GLY.102-.;1F2E_A:SER.103-.;1F2E_A:GLU.104-.;1F2E_A:PHE.105-.;1F2E_B:PHE.4-.;1F2E_B:ILE.5-.;1F2E_B:SER.6-.;1F2E_B:GLY.8-.;1F2E_B:ALA.9-.;1F2E_B:CYS.10-.;1F2E_B:SER.11-.;1F2E_B:LEU.12-.;1F2E_B:PRO.14-.;1F2E_B:VAL.30-.;1F2E_B:ASP.31-.;1F2E_B:LEU.32-.;1F2E_B:ALA.33-.;1F2E_B:VAL.34-.;1F2E_B:ARG.35-.;1F2E_B:PHE.43-.;1F2E_B:ASN.47-.;1F2E_B:SER.49-.;1F2E_B:GLY.50-.;1F2E_B:LYS.51-.;1F2E_B:VAL.52-.;1F2E_B:PRO.53-.;1F2E_B:ALA.54-.;1F2E_B:THR.64-.;1F2E_B:GLU.65-.;1F2E_B:ASN.66-.;1F2E_B:PRO.67-.;1F2E_B:ALA.68-.;1F2E_B:ILE.69-.;1F2E_B:LEU.70-.;1F2E_B:LEU.98-.;1F2E_B:LEU.101-.;1F2E_B:GLY.102-.;1F2E_B:SER.103-.;1F2E_B:HIS.106-.;1F2E_B:LYS.107-.;1F2E_B:VAL.110-.;1F2E_B:PHE.113-.;1F2E_B:TYR.157-.;1F2E_B:VAL.160-.;1F2E_B:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 27.35;29.31;29.81;29.73;29.45;29.28;32.0;35.21;33.05;36.07;38.28;38.17;34.52;38.53;41.64;40.11;43.03;45.29;46.69;45.67 27.349998474121094;29.309999465942383;29.809999465942383;29.73000144958496;29.44999885559082;29.280000686645508;32.0;35.209999084472656;33.04999923706055;36.06999969482422;38.28000259399414;38.16999816894531;34.52000045776367;38.529998779296875;41.63999938964844;40.1099967956543;43.029998779296875;45.290000915527344;46.689998626708984;45.66999816894531 19.980000495910645;21.20500087738037;20.799999237060547;21.780000686645508;20.079999923706055;24.780000686645508;26.145000457763672;28.375;28.045000076293945;29.3799991607666;29.530000686645508;30.85999870300293;31.35999870300293;30.309999465942383;28.335000038146973;33.04999923706055;35.209999084472656;38.529998779296875;40.28000259399414;39.72999954223633 False 20.0 20.0 0.0 0.3705105781555176 1.5190362930297852 2.3 0.24 0.2 9.9 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.38 2.49 6424.0 1.6601011456345791 28.51199417675417 26.01500034332276 2.3 2.3 ? 1F2E True 0.0399999999999999 False True 1F2E_GSH_F 1f2e 2000-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 1f2e__1__1.A_1.B__1.F 1f2e 1 artifact 25 12 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.F B 2 1f2e__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 16.3448;-9.3017;-2.717949999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:B:SG;CYS:C:SG;GSH:F:SG2;GSH:G:SG2 False True True 8 25 12 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_99_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_103_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.J;1.I B;A 3;3 1.A_104_103;1.A_103_102;1.A_99_98;1.B_52_51;1.B_157_156;1.B_51_50;1.B_66_65;1.B_65_64 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_33_32;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 14.0 0.48 12.0 0.86 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.46'] ['14.85'] ['2.79'] ['3.74'] ['-135.70'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['0.98'] ['2.05'] ['118.62'] Pass GSH -1031798 185 1F2E__G__GSH 0.876 0.166 37.85 1.0 20.0 1.0 C 210.0 G 2.0 . 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1f2e 2000-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 1f2e__2__1.C_1.D__1.G 1f2e 2 artifact 26 11 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.G C 2 1f2e__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 51.972249999999995;9.3121;46.01005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:B:SG;CYS:C:SG;GSH:F:SG2;GSH:G:SG2 False True True 5 26 11 1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.L;1.K D;C 3;3 1.C_65_64;1.C_52_51;1.C_66_65;1.D_103_102;1.D_104_103 1.C_9_8;1.C_10_9;1.C_11_10;1.C_32_31;1.C_33_32;1.C_35_34;1.C_43_42;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_64_63;1.C_65_64;1.C_66_65;1.C_67_66;1.C_102_101;1.C_106_105;1.C_107_106;1.C_110_109;1.C_157_156;1.C_164_163;1.D_99_98;1.D_100_99;1.D_103_102;1.D_104_103 14.0 0.4 12.0 0.72 15.0 ['C3,CA3,N3,C2'] ['348'] ['37.61'] ['14.37'] ['0.93'] ['3.45'] ['-133.84'] Pass GSH -1031799 186 1F2E__H__GSH 0.924 0.161 31.63 1.0 20.0 1.0 D 210.0 H 2.0 . 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0.0399999999999999 False True 1F2E_GSH_E 1f2e 2000-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 1f2e__3__1.A_1.B__1.E 1f2e 3 artifact 23 9 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.E A 2 1f2e__3__1.E 1 E GSH SMALLMOLECULE cofactor 11 26.768600000000003;1.4995500000000002;12.24125 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:B:SG;CYS:C:SG;CYS:A:SG;GSH:F:SG2;GSH:H:SG2;CYS:D:SG;GSH:G:SG2;GSH:E:SG2 False True True 7 23 9 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_32_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_35_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 201;201 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13.35;14.79;16.48;14.15;12.26;15.4;14.46;16.61;16.96;16.31;18.01;25.39;17.0;18.33;18.36;18.67;17.89;17.9;19.06;18.17;19.54;19.27;18.65;17.76;18.01;18.79;17.07;18.78;20.71;20.93;19.84;18.48;17.81;18.19;16.71;15.93;18.64;19.16;19.47;19.65;27.83;18.19;18.11;17.77;16.14;16.84;19.23;19.18;19.87;20.52;15.83;14.59;15.13;14.32;11.4;13.17;14.31;11.76;10.67;11.31;11.8;24.99;25.99;27.36;27.22;26.71;26.94;28.17;27.12;30.05;28.65;30.32;27.81;28.24;29.0;29.65;29.38;30.87;28.3;31.85;29.47;31.36;31.89;32.75;31.67;30.57;31.01;30.96;32.17;31.53;30.74;30.86;30.76;30.61;30.33;29.51;30.31;26.99;28.11;33.72;38.22;25.81;24.62;24.73;23.28;24.95;24.66;23.86;23.55;22.57;22.8;22.53;23.59;19.28;21.9;18.97;19.53;20.89;22.4;18.88;21.89;20.38;35.61;35.89;37.51;38.63;34.17;33.36;33.71;39.17;42.15;42.67;41.7;43.67;45.85;47.28;47.53;44.76;45.9;48.72;49.2;44.48;42.38;40.64;40.28;50.38;52.19;52.6;51.83;52.51;53.95;55.21;55.53;55.08;55.97;58.03;57.85;56.53;57.2;56.64;56.03;58.59;60.52;62.64;63.98;64.8;64.68;65.67;46.77;44.38;44.03;44.61;43.04;41.88;41.34;41.12;40.38;40.39;40.16;37.89;36.7;36.46;35.7;34.84;32.49;31.85;32.01;34.58;33.95;33.36;32.0;34.59;35.55;31.97;31.57;30.86;30.64;29.53;28.56;26.84;26.17;29.53;32.89;34.19;34.73;39.54;24.28;22.4;22.16;22.05;22.24;20.5;17.1;21.24;21.17;20.64;20.73;21.05;21.63;20.91;20.1;21.23;21.42;20.75;21.14;20.78;20.8;20.08;19.42;21.15;22.61;23.63;19.56;17.66;18.72;17.53;17.38;16.05;19.64;17.55;15.58;18.28;19.75;19.33;20.67;21.78;25.16;24.78;27.28;19.12;18.26;18.81;16.01;18.38;16.93;17.38;17.7;18.48;18.56;21.12;16.96;18.22;16.5;16.71;15.9;17.07;15.19;15.04;14.84;16.68;18.51;19.55;19.53;18.24;20.52;18.87;18.52;15.47;16.99;17.67;17.27;16.55;16.12;16.63;13.72;17.0;18.24;20.07;22.07;16.5;16.29;17.84;15.96;20.7;19.92;19.75;17.63;19.8;22.84;22.57;25.16;22.45;27.41;19.19;21.25;23.07;24.03;22.32;26.02;26.74;26.12;28.72;27.9;24.44;24.8;25.01;23.63;26.77;28.89;31.96;36.22;38.98;31.69;33.56;34.22;35.91;34.01;34.25;34.17;45.15;48.89;51.03;50.38;48.6;50.0;51.08;50.03;51.32;50.14;50.68;21.0;19.67;19.41;19.86;21.69;21.15;20.31;19.94;21.9;18.64;20.33;24.41;17.92;18.34;19.14;21.5;17.43;15.84;17.01;23.45;24.25;23.48;22.63;22.68;23.7;24.0;23.61;25.33;23.63;22.57;23.42;23.26;23.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;7;12;9;5;7;10;12;12;9;7;5;6;7;7;9;8;8;9;9;6;8;12;12;9;7;5;10;8;8;6;8;10;9;8;6;9;9;9;9;5;7;11;10;8;12;13;8;15 6;6;11;8;4;6;9;11;11;8;6;4;5;6;6;8;7;7;8;8;5;7;11;11;8;6;4;9;7;7;5;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;12;7;14 6;6;11;8;4;6;9;11;11;8;6;4;5;6;6;8;7;7;8;8;5;7;11;11;8;6;4;9;7;7;5;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;12;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1F2E_A:SER.96-.;1F2E_A:SER.99-.;1F2E_A:PHE.100-.;1F2E_A:LEU.101-.;1F2E_A:GLY.102-.;1F2E_A:SER.103-.;1F2E_A:GLU.104-.;1F2E_A:PHE.105-.;1F2E_B:PHE.4-.;1F2E_B:ILE.5-.;1F2E_B:SER.6-.;1F2E_B:GLY.8-.;1F2E_B:ALA.9-.;1F2E_B:CYS.10-.;1F2E_B:SER.11-.;1F2E_B:LEU.12-.;1F2E_B:PRO.14-.;1F2E_B:VAL.30-.;1F2E_B:ASP.31-.;1F2E_B:LEU.32-.;1F2E_B:ALA.33-.;1F2E_B:VAL.34-.;1F2E_B:ARG.35-.;1F2E_B:PHE.43-.;1F2E_B:ASN.47-.;1F2E_B:SER.49-.;1F2E_B:GLY.50-.;1F2E_B:LYS.51-.;1F2E_B:VAL.52-.;1F2E_B:PRO.53-.;1F2E_B:ALA.54-.;1F2E_B:THR.64-.;1F2E_B:GLU.65-.;1F2E_B:ASN.66-.;1F2E_B:PRO.67-.;1F2E_B:ALA.68-.;1F2E_B:ILE.69-.;1F2E_B:LEU.70-.;1F2E_B:LEU.98-.;1F2E_B:LEU.101-.;1F2E_B:GLY.102-.;1F2E_B:SER.103-.;1F2E_B:HIS.106-.;1F2E_B:LYS.107-.;1F2E_B:VAL.110-.;1F2E_B:PHE.113-.;1F2E_B:TYR.157-.;1F2E_B:VAL.160-.;1F2E_B:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 27.35;29.31;29.81;29.73;29.45;29.28;32.0;35.21;33.05;36.07;38.28;38.17;34.52;38.53;41.64;40.11;43.03;45.29;46.69;45.67 27.349998474121094;29.309999465942383;29.809999465942383;29.73000144958496;29.44999885559082;29.280000686645508;32.0;35.209999084472656;33.04999923706055;36.06999969482422;38.28000259399414;38.16999816894531;34.52000045776367;38.529998779296875;41.63999938964844;40.1099967956543;43.029998779296875;45.290000915527344;46.689998626708984;45.66999816894531 19.980000495910645;21.20500087738037;20.799999237060547;21.780000686645508;20.079999923706055;24.780000686645508;26.145000457763672;28.375;28.045000076293945;29.3799991607666;29.530000686645508;30.85999870300293;31.35999870300293;30.309999465942383;28.335000038146973;33.04999923706055;35.209999084472656;38.529998779296875;40.28000259399414;39.72999954223633 False 20.0 20.0 0.0 0.3705105781555176 1.5190362930297852 2.3 0.24 0.2 9.9 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.38 2.49 6424.0 1.6601011456345791 28.51199417675417 26.01500034332276 2.3 2.3 ? 1F2E True 0.0399999999999999 False True 1F2E_GSH_F 1f2e 2000-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 1f2e__3__1.A_1.B__1.F 1f2e 3 artifact 25 12 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.F B 2 1f2e__3__1.F 1 F GSH SMALLMOLECULE cofactor 11 16.3448;-9.3017;-2.717949999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:B:SG;CYS:C:SG;GSH:F:SG2;GSH:G:SG2 False True True 8 25 12 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_99_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_103_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.A;1.B A;B 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044385,SCOP2__8032007,SCOP2__8025186,SCOP2__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.J;1.I B;A 3;3 1.A_104_103;1.A_103_102;1.A_99_98;1.B_52_51;1.B_157_156;1.B_51_50;1.B_66_65;1.B_65_64 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_33_32;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 14.0 0.48 12.0 0.86 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.46'] ['14.85'] ['2.79'] ['3.74'] ['-135.70'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['0.98'] ['2.05'] ['118.62'] Pass GSH -1031802 189 1F2E__G__GSH 0.876 0.166 37.85 1.0 20.0 1.0 C 210.0 G 2.0 . 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1f2e 2000-05-24 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.3 1f2e__3__1.C_1.D__1.G 1f2e 3 artifact 26 11 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.G C 2 1f2e__3__1.G 1 G GSH SMALLMOLECULE cofactor 11 51.972249999999995;9.3121;46.01005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False CYS:B:SG;CYS:C:SG;GSH:F:SG2;GSH:G:SG2 False True True 5 26 11 1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.C;1.D C;D 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044385,SCOP2B__8037565,Pfam__PF02798,Pfam__PF00043,UniProt__O33705 1.L;1.K D;C 3;3 1.C_65_64;1.C_52_51;1.C_66_65;1.D_103_102;1.D_104_103 1.C_9_8;1.C_10_9;1.C_11_10;1.C_32_31;1.C_33_32;1.C_35_34;1.C_43_42;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_64_63;1.C_65_64;1.C_66_65;1.C_67_66;1.C_102_101;1.C_106_105;1.C_107_106;1.C_110_109;1.C_157_156;1.C_164_163;1.D_99_98;1.D_100_99;1.D_103_102;1.D_104_103 14.0 0.4 12.0 0.72 15.0 ['C3,CA3,N3,C2'] ['348'] ['37.61'] ['14.37'] ['0.93'] ['3.45'] ['-133.84'] Pass GSH -1031803 190 1F2E__H__GSH 0.924 0.161 31.63 1.0 20.0 1.0 D 210.0 H 2.0 . 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1.A_201_200;1.C_99_98;1.C_100_99;1.C_103_102;1.C_104_103;1.D_6_5;1.D_9_8;1.D_10_9;1.D_11_10;1.D_32_31;1.D_35_34;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_64_63;1.D_65_64;1.D_66_65;1.D_67_66;1.D_69_68;1.D_102_101;1.D_106_105;1.D_107_106;1.D_110_109;1.D_157_156;1.D_164_163 14.0 0.68 12.0 1.04 15.0 ['HA32'] ['1.90'] ['0.52'] ['52'] Pass GSH -1032349 29 3VPQ__B__GSH 0.92 0.099 31.3 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.098;0.09;0.066;0.073;0.078;0.091;0.072;0.108;0.057;0.078;0.077;0.089;0.053;0.067;0.118;0.071;0.102;0.062;0.091;0.098;0.077;0.086;0.106;0.099;0.139;0.163;0.098;0.07;0.122;0.075;0.066;0.092;0.192 0.216;0.035;-0.615;-0.485;-0.418;-0.613;-0.392;0.28;-0.635;-0.726;-0.615;-0.138;-0.991;-0.539;-0.191;-0.452;0.328;-0.537;-0.051;0.104;-0.317;-0.077;-0.129;0.054;1.026;1.658;0.021;-0.313;0.103;-0.371;-0.615;-0.139;nan 0.958;0.951;0.967;0.946;0.966;0.94;0.975;0.96;0.986;0.978;0.966;0.964;0.975;0.967;0.942;0.96;0.964;0.969;0.976;0.971;0.967;0.985;0.983;0.981;0.982;0.952;0.962;0.983;0.929;0.926;0.968;0.922;0.507 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.63;36.62;42.83;49.85;39.69;35.68;34.12;33.61;30.07;28.92;33.27;43.99;43.98;47.65;47.65;40.98;40.37;36.12;34.73;39.95;36.79;34.39;33.72;32.31;32.94;43.37;41.9;46.21;46.32;45.66;46.91;51.17;44.18;41.3;39.56;39.56;50.31;55.48;55.62;54.82;61.44;35.28;33.97;38.98;40.42;29.0;28.69;30.96;32.11;29.02;28.61;31.36;32.05;42.36;40.79;34.83;34.83;37.18;38.57;34.85;34.36;38.5;35.39;36.74;33.49;33.35;34.46;29.17;32.0;32.7;33.15;35.53;35.73;42.5;44.11;41.38;41.38;38.43;39.27;39.81;42.66;42.91;33.32;32.22;35.72;33.29;36.85;48.38;38.25;40.02;38.69;44.26;58.09;58.09;58.09;45.93;45.93;45.93;35.0;27.92;33.25;34.79;28.36;34.51;35.63;34.79;39.59;42.03;33.53;34.06;34.06;41.45;41.45;42.78;42.78;41.78;41.78;47.55;47.55;47.55;28.07;27.46;25.75;29.6;29.08;33.72;32.98;34.93;34.93;34.93;25.69;26.96;28.35;27.2;28.08;38.89;39.2;38.12;30.86;32.38;33.73;33.73;46.7;47.07;47.07;47.07;45.77;45.77;45.77;27.34;27.96;34.3;30.39;32.84;33.59;33.59;29.17;29.26;29.06;31.9;30.09;32.72;42.85;39.86;50.26;35.04;35.15;36.14;36.14;39.29;39.29;27.71;30.46;29.6;35.63;29.07;25.27;30.59;31.6;28.94;33.29;36.58;34.92;34.92;30.35;30.35;34.76;34.76;41.65;41.68;38.51;40.67;60.5;79.33;50.02;50.04;72.63;72.63;95.23;31.78;32.72;35.95;33.86;31.15;29.29;36.83;30.3;33.84;31.47;31.26;31.91;31.22;27.33;38.17;39.29;37.41;37.41;44.23;40.63;37.55;38.33;37.5;32.83;31.78;31.13;25.97;30.4;33.34;31.86;33.0;37.39;40.04;40.04;38.27;38.27;39.64;39.64;31.33;28.56;29.56;31.2;36.01;34.01;35.88;45.11;55.78;37.63;34.3;43.25;43.25;40.84;40.84;43.08;43.08;54.16;54.16;66.97;66.97;66.97;29.36;26.54;29.18;26.83;29.3;28.08;28.89;35.26;31.88;35.19;33.73;34.7;34.7;34.7;24.35;23.47;31.49;32.4;25.17;22.55;22.76;26.55;22.33;25.09;21.62;29.25;28.2;30.23;30.23;27.34;31.89;26.83;30.14;25.97;27.95;28.8;31.11;29.25;33.57;34.59;34.59;25.91;26.45;24.05;25.63;28.85;31.0;27.19;31.77;34.65;34.65;37.23;37.23;32.66;32.66;26.81;28.98;34.15;31.83;28.71;32.27;28.04;32.2;34.81;34.48;38.75;38.75;38.75;33.67;33.67;33.67;30.82;27.37;31.64;30.17;31.23;34.96;39.1;36.89;39.51;40.15;47.99;48.94;37.01;32.88;37.5;37.5;46.96;44.3;47.44;48.21;58.75;26.15;25.36;26.19;26.56;26.1;31.41;30.47;31.35;31.35;31.35;22.39;22.66;23.81;23.44;20.88;23.04;23.66;23.41;26.75;26.9;27.23;25.08;25.08;27.69;27.69;32.13;32.13;20.88;19.65;23.33;23.52;25.67;24.01;25.08;23.54;30.84;30.84;28.84;20.22;19.29;22.95;26.48;21.59;26.31;27.39;24.29;22.99;25.94;31.6;32.9;32.9;32.9;22.67;22.53;29.72;26.87;24.67;27.23;27.06;29.64;29.64;29.64;22.22;24.91;26.29;30.39;26.53;31.46;25.83;28.37;26.7;29.92;31.87;37.78;37.78;31.02;31.02;31.02;34.08;34.08;34.08;25.33;27.22;33.54;30.51;30.24;28.84;30.43;32.69;36.32;36.32;34.64;23.41;28.98;28.61;28.84;27.5;28.68;32.64;35.51;33.43;37.2;35.06;28.12;34.81;33.03;33.03;34.45;34.45;39.2;39.2;42.65;44.68;44.68;42.11;42.11;47.16;57.09;54.83;53.65;50.24;50.81;53.47;42.08;51.51;41.71;46.42;52.85;56.62;68.54;60.32;60.32;64.19;50.52;61.84;50.08;63.45;28.01;29.62;31.72;32.81;30.27;31.2;32.17;32.86;38.0;33.99;40.13;40.03;33.64;35.58;36.36;36.36;38.64;39.47;45.64;40.82;48.07;38.16;39.4;40.05;40.76;41.66;44.28;49.98;50.85;38.05;45.82;47.31;50.02;50.02;53.17;60.01;60.01;60.01;61.05;61.05;61.05;79.31;82.82;78.45;73.42;84.6;95.2;95.2;99.42;94.17;94.17;94.17;88.14;101.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;13;13;12;8;10;6;9;5;10;10;7;15;8;10;8;12;5;8;8;13;6;10;7;8;6;9;7;12;13;13;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VPQ_A:PHE.6-.;3VPQ_A:TYR.7-.;3VPQ_A:TYR.8-.;3VPQ_A:PHE.9-.;3VPQ_A:VAL.11-.;3VPQ_A:LYS.12-.;3VPQ_A:ALA.13-.;3VPQ_A:LEU.14-.;3VPQ_A:GLY.15-.;3VPQ_A:GLU.16-.;3VPQ_A:GLN.18-.;3VPQ_A:SER.36-.;3VPQ_A:TRP.39-.;3VPQ_A:PRO.40-.;3VPQ_A:LYS.43-.;3VPQ_A:THR.46-.;3VPQ_A:PHE.48-.;3VPQ_A:GLY.49-.;3VPQ_A:PRO.52-.;3VPQ_A:VAL.53-.;3VPQ_A:TYR.61-.;3VPQ_A:ALA.62-.;3VPQ_A:GLN.63-.;3VPQ_A:SER.64-.;3VPQ_A:THR.65-.;3VPQ_A:ALA.66-.;3VPQ_A:ILE.67-.;3VPQ_A:CYS.68-.;3VPQ_A:ARG.99-.;3VPQ_A:TYR.107-.;3VPQ_A:TYR.162-.;3VPQ_A:LEU.204-.;3VPQ_H:PGO..-. 0.0 0.0 3.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 26.04;27.01;24.81;24.75;25.61;25.66;24.66;34.26;30.16;27.68;29.58;28.99;28.53;34.71;44.92;32.9;35.65;42.27;34.74;42.98;31.28;31.28;32.45;30.82;30.82;29.62;29.62;33.25;35.52;41.68;41.68;53.93;39.51;42.82;42.82 26.040000915527344;27.010000228881836;24.809999465942383;24.75;25.610000610351562;25.65999984741211;24.65999984741211;34.26000213623047;30.15999984741211;27.68000030517578;29.579999923706055;28.989999771118164;28.530000686645508;34.709999084472656;44.92000198364258;32.900001525878906;35.64999771118164;42.27000045776367;34.7400016784668;42.980003356933594;31.280000686645508;31.280000686645508;32.45000076293945;30.81999969482422;30.81999969482422;29.6200008392334;29.6200008392334;33.25;35.52000045776367;41.68000030517578;41.68000030517578;53.93000030517578;39.5099983215332;42.81999969482422;42.81999969482422 30.23000144958496;28.989999771118164;29.64000129699707;30.14000129699707;30.829999923706055;30.85999870300293;31.110000610351562;32.380001068115234;33.72999954223633;32.56500053405762;33.72999954223633;34.360002517700195;33.68499946594238;34.41000175476074;34.55500030517578;34.795000076293945;34.795000076293945;34.64999961853027;34.64500045776367;34.64999961853027;28.46500015258789;28.085000038146973;28.91999912261963;32.12999725341797;32.12999725341797;30.979999542236328;30.84000015258789;32.16499900817871;34.05000114440918;35.52000045776367;33.64500045776367;34.82999801635742;35.52000045776367;35.64999771118164;34.64500045776367 False 35.0 20.0 0.0 0.2339155673980713 1.5314300060272217 1.7 0.2273 0.1877 5.11 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.46 2.46 3591.0 1.6291412639270424 46.33604556179503 42.060001373291016 1.702 1.7 ? 3VPQ True 0.0395999999999999 False True 3VPQ_GSH_B 3vpq 2012-03-08 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.702 3vpq__1__1.A_2.A__1.B_1.H_2.F_2.G 3vpq 1 holo 69 16 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.B;1.H;2.F;2.G A;A;A;A 2;3;3;4 3vpq__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 15.406550000000001;-21.9675;21.004350000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 25 10 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.O;2.F;1.H;2.O A;A;A;A 6;3;3;6 1.A_64_62;1.A_50_48;1.A_14_12;1.A_51_49;1.A_39_37;1.A_63_61;1.A_43_41;2.A_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_15_13;1.A_39_37;1.A_43_41;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_67_65;1.A_107_105;1.A_162_160;2.A_93_91;2.A_94_92;2.A_96_94;2.A_97_95;2.A_125_123 15.0 1.84 18.0 1.83 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3'] ['1901', '34', '1637', '303'] ['1.34', '1.53', '1.33', '1.51'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['3.71', '-2.98', '4.25', '-2.32'] ['1.41', '1.49', '1.42', '1.45'] ['O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['7200', '34', '34', '655'] ['124.09', '111.28', '114.19', '121.37'] ['2.27', '1.43', '1.12', '2.48'] ['0.07', '1.66', '3.06', '0.00'] ['-2.97', '-2.84', '4.94', '-2.39'] ['117.35', '107.23', '119.74', '115.45'] Some GSH -1032355 35 3VPQ__B__GSH 0.92 0.099 31.3 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.098;0.09;0.066;0.073;0.078;0.091;0.072;0.108;0.057;0.078;0.077;0.089;0.053;0.067;0.118;0.071;0.102;0.062;0.091;0.098;0.077;0.086;0.106;0.099;0.139;0.163;0.098;0.07;0.122;0.075;0.066;0.092;0.192 0.216;0.035;-0.615;-0.485;-0.418;-0.613;-0.392;0.28;-0.635;-0.726;-0.615;-0.138;-0.991;-0.539;-0.191;-0.452;0.328;-0.537;-0.051;0.104;-0.317;-0.077;-0.129;0.054;1.026;1.658;0.021;-0.313;0.103;-0.371;-0.615;-0.139;nan 0.958;0.951;0.967;0.946;0.966;0.94;0.975;0.96;0.986;0.978;0.966;0.964;0.975;0.967;0.942;0.96;0.964;0.969;0.976;0.971;0.967;0.985;0.983;0.981;0.982;0.952;0.962;0.983;0.929;0.926;0.968;0.922;0.507 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.63;36.62;42.83;49.85;39.69;35.68;34.12;33.61;30.07;28.92;33.27;43.99;43.98;47.65;47.65;40.98;40.37;36.12;34.73;39.95;36.79;34.39;33.72;32.31;32.94;43.37;41.9;46.21;46.32;45.66;46.91;51.17;44.18;41.3;39.56;39.56;50.31;55.48;55.62;54.82;61.44;35.28;33.97;38.98;40.42;29.0;28.69;30.96;32.11;29.02;28.61;31.36;32.05;42.36;40.79;34.83;34.83;37.18;38.57;34.85;34.36;38.5;35.39;36.74;33.49;33.35;34.46;29.17;32.0;32.7;33.15;35.53;35.73;42.5;44.11;41.38;41.38;38.43;39.27;39.81;42.66;42.91;33.32;32.22;35.72;33.29;36.85;48.38;38.25;40.02;38.69;44.26;58.09;58.09;58.09;45.93;45.93;45.93;35.0;27.92;33.25;34.79;28.36;34.51;35.63;34.79;39.59;42.03;33.53;34.06;34.06;41.45;41.45;42.78;42.78;41.78;41.78;47.55;47.55;47.55;28.07;27.46;25.75;29.6;29.08;33.72;32.98;34.93;34.93;34.93;25.69;26.96;28.35;27.2;28.08;38.89;39.2;38.12;30.86;32.38;33.73;33.73;46.7;47.07;47.07;47.07;45.77;45.77;45.77;27.34;27.96;34.3;30.39;32.84;33.59;33.59;29.17;29.26;29.06;31.9;30.09;32.72;42.85;39.86;50.26;35.04;35.15;36.14;36.14;39.29;39.29;27.71;30.46;29.6;35.63;29.07;25.27;30.59;31.6;28.94;33.29;36.58;34.92;34.92;30.35;30.35;34.76;34.76;41.65;41.68;38.51;40.67;60.5;79.33;50.02;50.04;72.63;72.63;95.23;31.78;32.72;35.95;33.86;31.15;29.29;36.83;30.3;33.84;31.47;31.26;31.91;31.22;27.33;38.17;39.29;37.41;37.41;44.23;40.63;37.55;38.33;37.5;32.83;31.78;31.13;25.97;30.4;33.34;31.86;33.0;37.39;40.04;40.04;38.27;38.27;39.64;39.64;31.33;28.56;29.56;31.2;36.01;34.01;35.88;45.11;55.78;37.63;34.3;43.25;43.25;40.84;40.84;43.08;43.08;54.16;54.16;66.97;66.97;66.97;29.36;26.54;29.18;26.83;29.3;28.08;28.89;35.26;31.88;35.19;33.73;34.7;34.7;34.7;24.35;23.47;31.49;32.4;25.17;22.55;22.76;26.55;22.33;25.09;21.62;29.25;28.2;30.23;30.23;27.34;31.89;26.83;30.14;25.97;27.95;28.8;31.11;29.25;33.57;34.59;34.59;25.91;26.45;24.05;25.63;28.85;31.0;27.19;31.77;34.65;34.65;37.23;37.23;32.66;32.66;26.81;28.98;34.15;31.83;28.71;32.27;28.04;32.2;34.81;34.48;38.75;38.75;38.75;33.67;33.67;33.67;30.82;27.37;31.64;30.17;31.23;34.96;39.1;36.89;39.51;40.15;47.99;48.94;37.01;32.88;37.5;37.5;46.96;44.3;47.44;48.21;58.75;26.15;25.36;26.19;26.56;26.1;31.41;30.47;31.35;31.35;31.35;22.39;22.66;23.81;23.44;20.88;23.04;23.66;23.41;26.75;26.9;27.23;25.08;25.08;27.69;27.69;32.13;32.13;20.88;19.65;23.33;23.52;25.67;24.01;25.08;23.54;30.84;30.84;28.84;20.22;19.29;22.95;26.48;21.59;26.31;27.39;24.29;22.99;25.94;31.6;32.9;32.9;32.9;22.67;22.53;29.72;26.87;24.67;27.23;27.06;29.64;29.64;29.64;22.22;24.91;26.29;30.39;26.53;31.46;25.83;28.37;26.7;29.92;31.87;37.78;37.78;31.02;31.02;31.02;34.08;34.08;34.08;25.33;27.22;33.54;30.51;30.24;28.84;30.43;32.69;36.32;36.32;34.64;23.41;28.98;28.61;28.84;27.5;28.68;32.64;35.51;33.43;37.2;35.06;28.12;34.81;33.03;33.03;34.45;34.45;39.2;39.2;42.65;44.68;44.68;42.11;42.11;47.16;57.09;54.83;53.65;50.24;50.81;53.47;42.08;51.51;41.71;46.42;52.85;56.62;68.54;60.32;60.32;64.19;50.52;61.84;50.08;63.45;28.01;29.62;31.72;32.81;30.27;31.2;32.17;32.86;38.0;33.99;40.13;40.03;33.64;35.58;36.36;36.36;38.64;39.47;45.64;40.82;48.07;38.16;39.4;40.05;40.76;41.66;44.28;49.98;50.85;38.05;45.82;47.31;50.02;50.02;53.17;60.01;60.01;60.01;61.05;61.05;61.05;79.31;82.82;78.45;73.42;84.6;95.2;95.2;99.42;94.17;94.17;94.17;88.14;101.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;13;13;12;8;10;6;9;5;10;10;7;15;8;10;8;12;5;8;8;13;6;10;7;8;6;9;7;12;13;13;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VPQ_A:PHE.6-.;3VPQ_A:TYR.7-.;3VPQ_A:TYR.8-.;3VPQ_A:PHE.9-.;3VPQ_A:VAL.11-.;3VPQ_A:LYS.12-.;3VPQ_A:ALA.13-.;3VPQ_A:LEU.14-.;3VPQ_A:GLY.15-.;3VPQ_A:GLU.16-.;3VPQ_A:GLN.18-.;3VPQ_A:SER.36-.;3VPQ_A:TRP.39-.;3VPQ_A:PRO.40-.;3VPQ_A:LYS.43-.;3VPQ_A:THR.46-.;3VPQ_A:PHE.48-.;3VPQ_A:GLY.49-.;3VPQ_A:PRO.52-.;3VPQ_A:VAL.53-.;3VPQ_A:TYR.61-.;3VPQ_A:ALA.62-.;3VPQ_A:GLN.63-.;3VPQ_A:SER.64-.;3VPQ_A:THR.65-.;3VPQ_A:ALA.66-.;3VPQ_A:ILE.67-.;3VPQ_A:CYS.68-.;3VPQ_A:ARG.99-.;3VPQ_A:TYR.107-.;3VPQ_A:TYR.162-.;3VPQ_A:LEU.204-.;3VPQ_H:PGO..-. 0.0 0.0 3.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 26.04;27.01;24.81;24.75;25.61;25.66;24.66;34.26;30.16;27.68;29.58;28.99;28.53;34.71;44.92;32.9;35.65;42.27;34.74;42.98;31.28;31.28;32.45;30.82;30.82;29.62;29.62;33.25;35.52;41.68;41.68;53.93;39.51;42.82;42.82 26.040000915527344;27.010000228881836;24.809999465942383;24.75;25.610000610351562;25.65999984741211;24.65999984741211;34.26000213623047;30.15999984741211;27.68000030517578;29.579999923706055;28.989999771118164;28.530000686645508;34.709999084472656;44.92000198364258;32.900001525878906;35.64999771118164;42.27000045776367;34.7400016784668;42.980003356933594;31.280000686645508;31.280000686645508;32.45000076293945;30.81999969482422;30.81999969482422;29.6200008392334;29.6200008392334;33.25;35.52000045776367;41.68000030517578;41.68000030517578;53.93000030517578;39.5099983215332;42.81999969482422;42.81999969482422 30.23000144958496;28.989999771118164;29.64000129699707;30.14000129699707;30.829999923706055;30.85999870300293;31.110000610351562;32.380001068115234;33.72999954223633;32.56500053405762;33.72999954223633;34.360002517700195;33.68499946594238;34.41000175476074;34.55500030517578;34.795000076293945;34.795000076293945;34.64999961853027;34.64500045776367;34.64999961853027;28.46500015258789;28.085000038146973;28.91999912261963;32.12999725341797;32.12999725341797;30.979999542236328;30.84000015258789;32.16499900817871;34.05000114440918;35.52000045776367;33.64500045776367;34.82999801635742;35.52000045776367;35.64999771118164;34.64500045776367 False 35.0 20.0 0.0 0.2339155673980713 1.5314300060272217 1.7 0.2273 0.1877 5.11 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.46 2.46 3591.0 1.6291412639270424 46.33604556179503 42.060001373291016 1.702 1.7 ? 3VPQ True 0.0395999999999999 False True 3VPQ_GSH_B 3vpq 2012-03-08 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.702 3vpq__1__1.A_2.A__1.F_1.G_2.B_2.H 3vpq 1 holo 69 18 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.F;1.G;2.B;2.H A;A;A;A 3;4;2;3 3vpq__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 26.72765;-2.3587000000000002;13.869649999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 25 11 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_14_type:hydrophobic_contacts;2.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A;2.A A;A 1;1 204;204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.O;1.F;2.O;2.H A;A;A;A 6;3;6;3 2.A_64_62;2.A_39_37;2.A_43_41;2.A_51_49;2.A_14_12;2.A_63_61;2.A_50_48;1.A_97_95;1.A_93_91 1.A_93_91;1.A_94_92;1.A_96_94;1.A_97_95;1.A_125_123;2.A_8_6;2.A_9_7;2.A_11_9;2.A_13_11;2.A_14_12;2.A_15_13;2.A_39_37;2.A_43_41;2.A_48_46;2.A_49_47;2.A_50_48;2.A_51_49;2.A_52_50;2.A_62_60;2.A_63_61;2.A_64_62;2.A_65_63;2.A_67_65;2.A_107_105;2.A_162_160 15.0 1.84 18.0 1.83 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3'] ['1901', '34', '1637', '303'] ['1.34', '1.53', '1.33', '1.51'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['3.71', '-2.98', '4.25', '-2.32'] ['1.41', '1.49', '1.42', '1.45'] ['O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['7200', '34', '34', '655'] ['124.09', '111.28', '114.19', '121.37'] ['2.27', '1.43', '1.12', '2.48'] ['0.07', '1.66', '3.06', '0.00'] ['-2.97', '-2.84', '4.94', '-2.39'] ['117.35', '107.23', '119.74', '115.45'] Some GSH -1032370 50 3VPQ__B__GSH 0.92 0.099 31.3 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.098;0.09;0.066;0.073;0.078;0.091;0.072;0.108;0.057;0.078;0.077;0.089;0.053;0.067;0.118;0.071;0.102;0.062;0.091;0.098;0.077;0.086;0.106;0.099;0.139;0.163;0.098;0.07;0.122;0.075;0.066;0.092;0.192 0.216;0.035;-0.615;-0.485;-0.418;-0.613;-0.392;0.28;-0.635;-0.726;-0.615;-0.138;-0.991;-0.539;-0.191;-0.452;0.328;-0.537;-0.051;0.104;-0.317;-0.077;-0.129;0.054;1.026;1.658;0.021;-0.313;0.103;-0.371;-0.615;-0.139;nan 0.958;0.951;0.967;0.946;0.966;0.94;0.975;0.96;0.986;0.978;0.966;0.964;0.975;0.967;0.942;0.96;0.964;0.969;0.976;0.971;0.967;0.985;0.983;0.981;0.982;0.952;0.962;0.983;0.929;0.926;0.968;0.922;0.507 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.63;36.62;42.83;49.85;39.69;35.68;34.12;33.61;30.07;28.92;33.27;43.99;43.98;47.65;47.65;40.98;40.37;36.12;34.73;39.95;36.79;34.39;33.72;32.31;32.94;43.37;41.9;46.21;46.32;45.66;46.91;51.17;44.18;41.3;39.56;39.56;50.31;55.48;55.62;54.82;61.44;35.28;33.97;38.98;40.42;29.0;28.69;30.96;32.11;29.02;28.61;31.36;32.05;42.36;40.79;34.83;34.83;37.18;38.57;34.85;34.36;38.5;35.39;36.74;33.49;33.35;34.46;29.17;32.0;32.7;33.15;35.53;35.73;42.5;44.11;41.38;41.38;38.43;39.27;39.81;42.66;42.91;33.32;32.22;35.72;33.29;36.85;48.38;38.25;40.02;38.69;44.26;58.09;58.09;58.09;45.93;45.93;45.93;35.0;27.92;33.25;34.79;28.36;34.51;35.63;34.79;39.59;42.03;33.53;34.06;34.06;41.45;41.45;42.78;42.78;41.78;41.78;47.55;47.55;47.55;28.07;27.46;25.75;29.6;29.08;33.72;32.98;34.93;34.93;34.93;25.69;26.96;28.35;27.2;28.08;38.89;39.2;38.12;30.86;32.38;33.73;33.73;46.7;47.07;47.07;47.07;45.77;45.77;45.77;27.34;27.96;34.3;30.39;32.84;33.59;33.59;29.17;29.26;29.06;31.9;30.09;32.72;42.85;39.86;50.26;35.04;35.15;36.14;36.14;39.29;39.29;27.71;30.46;29.6;35.63;29.07;25.27;30.59;31.6;28.94;33.29;36.58;34.92;34.92;30.35;30.35;34.76;34.76;41.65;41.68;38.51;40.67;60.5;79.33;50.02;50.04;72.63;72.63;95.23;31.78;32.72;35.95;33.86;31.15;29.29;36.83;30.3;33.84;31.47;31.26;31.91;31.22;27.33;38.17;39.29;37.41;37.41;44.23;40.63;37.55;38.33;37.5;32.83;31.78;31.13;25.97;30.4;33.34;31.86;33.0;37.39;40.04;40.04;38.27;38.27;39.64;39.64;31.33;28.56;29.56;31.2;36.01;34.01;35.88;45.11;55.78;37.63;34.3;43.25;43.25;40.84;40.84;43.08;43.08;54.16;54.16;66.97;66.97;66.97;29.36;26.54;29.18;26.83;29.3;28.08;28.89;35.26;31.88;35.19;33.73;34.7;34.7;34.7;24.35;23.47;31.49;32.4;25.17;22.55;22.76;26.55;22.33;25.09;21.62;29.25;28.2;30.23;30.23;27.34;31.89;26.83;30.14;25.97;27.95;28.8;31.11;29.25;33.57;34.59;34.59;25.91;26.45;24.05;25.63;28.85;31.0;27.19;31.77;34.65;34.65;37.23;37.23;32.66;32.66;26.81;28.98;34.15;31.83;28.71;32.27;28.04;32.2;34.81;34.48;38.75;38.75;38.75;33.67;33.67;33.67;30.82;27.37;31.64;30.17;31.23;34.96;39.1;36.89;39.51;40.15;47.99;48.94;37.01;32.88;37.5;37.5;46.96;44.3;47.44;48.21;58.75;26.15;25.36;26.19;26.56;26.1;31.41;30.47;31.35;31.35;31.35;22.39;22.66;23.81;23.44;20.88;23.04;23.66;23.41;26.75;26.9;27.23;25.08;25.08;27.69;27.69;32.13;32.13;20.88;19.65;23.33;23.52;25.67;24.01;25.08;23.54;30.84;30.84;28.84;20.22;19.29;22.95;26.48;21.59;26.31;27.39;24.29;22.99;25.94;31.6;32.9;32.9;32.9;22.67;22.53;29.72;26.87;24.67;27.23;27.06;29.64;29.64;29.64;22.22;24.91;26.29;30.39;26.53;31.46;25.83;28.37;26.7;29.92;31.87;37.78;37.78;31.02;31.02;31.02;34.08;34.08;34.08;25.33;27.22;33.54;30.51;30.24;28.84;30.43;32.69;36.32;36.32;34.64;23.41;28.98;28.61;28.84;27.5;28.68;32.64;35.51;33.43;37.2;35.06;28.12;34.81;33.03;33.03;34.45;34.45;39.2;39.2;42.65;44.68;44.68;42.11;42.11;47.16;57.09;54.83;53.65;50.24;50.81;53.47;42.08;51.51;41.71;46.42;52.85;56.62;68.54;60.32;60.32;64.19;50.52;61.84;50.08;63.45;28.01;29.62;31.72;32.81;30.27;31.2;32.17;32.86;38.0;33.99;40.13;40.03;33.64;35.58;36.36;36.36;38.64;39.47;45.64;40.82;48.07;38.16;39.4;40.05;40.76;41.66;44.28;49.98;50.85;38.05;45.82;47.31;50.02;50.02;53.17;60.01;60.01;60.01;61.05;61.05;61.05;79.31;82.82;78.45;73.42;84.6;95.2;95.2;99.42;94.17;94.17;94.17;88.14;101.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;13;13;12;8;10;6;9;5;10;10;7;15;8;10;8;12;5;8;8;13;6;10;7;8;6;9;7;12;13;13;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 11;12;12;11;7;9;5;8;4;9;9;6;14;7;9;7;11;4;7;7;12;5;9;6;7;5;8;6;11;12;12;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VPQ_A:PHE.6-.;3VPQ_A:TYR.7-.;3VPQ_A:TYR.8-.;3VPQ_A:PHE.9-.;3VPQ_A:VAL.11-.;3VPQ_A:LYS.12-.;3VPQ_A:ALA.13-.;3VPQ_A:LEU.14-.;3VPQ_A:GLY.15-.;3VPQ_A:GLU.16-.;3VPQ_A:GLN.18-.;3VPQ_A:SER.36-.;3VPQ_A:TRP.39-.;3VPQ_A:PRO.40-.;3VPQ_A:LYS.43-.;3VPQ_A:THR.46-.;3VPQ_A:PHE.48-.;3VPQ_A:GLY.49-.;3VPQ_A:PRO.52-.;3VPQ_A:VAL.53-.;3VPQ_A:TYR.61-.;3VPQ_A:ALA.62-.;3VPQ_A:GLN.63-.;3VPQ_A:SER.64-.;3VPQ_A:THR.65-.;3VPQ_A:ALA.66-.;3VPQ_A:ILE.67-.;3VPQ_A:CYS.68-.;3VPQ_A:ARG.99-.;3VPQ_A:TYR.107-.;3VPQ_A:TYR.162-.;3VPQ_A:LEU.204-.;3VPQ_H:PGO..-. 0.0 0.0 3.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 26.04;27.01;24.81;24.75;25.61;25.66;24.66;34.26;30.16;27.68;29.58;28.99;28.53;34.71;44.92;32.9;35.65;42.27;34.74;42.98;31.28;31.28;32.45;30.82;30.82;29.62;29.62;33.25;35.52;41.68;41.68;53.93;39.51;42.82;42.82 26.040000915527344;27.010000228881836;24.809999465942383;24.75;25.610000610351562;25.65999984741211;24.65999984741211;34.26000213623047;30.15999984741211;27.68000030517578;29.579999923706055;28.989999771118164;28.530000686645508;34.709999084472656;44.92000198364258;32.900001525878906;35.64999771118164;42.27000045776367;34.7400016784668;42.980003356933594;31.280000686645508;31.280000686645508;32.45000076293945;30.81999969482422;30.81999969482422;29.6200008392334;29.6200008392334;33.25;35.52000045776367;41.68000030517578;41.68000030517578;53.93000030517578;39.5099983215332;42.81999969482422;42.81999969482422 30.23000144958496;28.989999771118164;29.64000129699707;30.14000129699707;30.829999923706055;30.85999870300293;31.110000610351562;32.380001068115234;33.72999954223633;32.56500053405762;33.72999954223633;34.360002517700195;33.68499946594238;34.41000175476074;34.55500030517578;34.795000076293945;34.795000076293945;34.64999961853027;34.64500045776367;34.64999961853027;28.46500015258789;28.085000038146973;28.91999912261963;32.12999725341797;32.12999725341797;30.979999542236328;30.84000015258789;32.16499900817871;34.05000114440918;35.52000045776367;33.64500045776367;34.82999801635742;35.52000045776367;35.64999771118164;34.64500045776367 False 35.0 20.0 0.0 0.2339155673980713 1.5314300060272217 1.7 0.2273 0.1877 5.11 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.46 2.46 3591.0 1.6291412639270424 46.33604556179503 42.060001373291016 1.702 1.7 ? 3VPQ True 0.0395999999999999 False True 3VPQ_GSH_B 3vpq 2012-03-08 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.702 3vpq__2__1.A__1.B_1.H 3vpq 2 holo 30 11 1.A A 1 204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A A 1 204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.B;1.H A;A 2;3 3vpq__2__1.B 1 B GSH SMALLMOLECULE cofactor 11 15.406550000000001;-21.9675;21.004350000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 20 10 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.A A 1 204 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q5CCJ4 1.O;1.H A;A 6;3 1.A_64_62;1.A_50_48;1.A_14_12;1.A_51_49;1.A_39_37;1.A_63_61;1.A_43_41 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_15_13;1.A_39_37;1.A_43_41;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_67_65;1.A_107_105;1.A_162_160 15.0 1.84 18.0 1.83 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3'] ['1901', '34', '1637', '303'] ['1.34', '1.53', '1.33', '1.51'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['3.71', '-2.98', '4.25', '-2.32'] ['1.41', '1.49', '1.42', '1.45'] ['O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['7200', '34', '34', '655'] ['124.09', '111.28', '114.19', '121.37'] ['2.27', '1.43', '1.12', '2.48'] ['0.07', '1.66', '3.06', '0.00'] ['-2.97', '-2.84', '4.94', '-2.39'] ['117.35', '107.23', '119.74', '115.45'] Some GSH -1040544 669 1FLJ__C__GSH__A 1.0 A 1183.0 C 3.0 . A True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0 17.89;17.01;15.54;13.34;19.74;23.05;24.62;23.49;26.42;24.96;22.8;25.66;23.09;25.25;20.0;20.0;13.53;12.26;11.08;9.78;15.39;18.52;20.0;20.0;11.16;11.99;13.84;15.03;12.02;8.51;9.76;20.0;14.53;15.25;14.53;14.46;19.82;26.25;20.0;20.0;13.76;13.16;14.86;16.2;12.18;10.65;7.74;9.01;7.94;9.35;7.42;6.49;20.0;20.0;15.3;15.94;14.73;13.81;18.05;19.47;20.0;19.17;20.0;14.57;14.21;12.48;14.25;14.49;17.34;14.31;21.1;19.0;16.29;11.36;21.9;23.9;25.16;25.86;26.58;20.0;20.0;20.0;20.0;18.69;22.04;20.27;20.53;23.3;26.72;32.12;37.03;33.37;20.0;12.84;15.12;13.78;15.25;15.61;17.78;17.24;22.04;20.0;13.21;11.96;12.25;13.32;11.38;9.97;12.41;12.82;13.16;14.57;13.06;10.49;12.85;20.0;20.0;16.39;19.54;18.56;19.03;23.06;29.85;20.0;18.14;16.87;16.72;17.14;14.18;11.63;11.32;12.58;20.0;17.06;17.79;17.19;16.64;18.51;19.28;19.06;21.24;20.45;22.11;20.07;20.0;17.04;16.9;16.87;14.19;18.45;18.34;18.31;17.26;19.23;18.87;20.7;17.06;20.0;18.12;17.26;14.66;15.32;17.44;22.55;25.93;30.1;30.83;33.4;34.73;20.0;20.0;20.0;20.0;20.0;20.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 15;7;8;7;13;9;8;10;10;9;8;7;7;9;12;8;6;12 14;6;7;6;12;8;7;9;9;8;7;6;6;8;11;7;5;11 14;6;7;6;12;8;7;9;9;8;7;6;6;8;11;7;5;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1FLJ_A:TRP.47-.;1FLJ_A:SER.48-.;1FLJ_A:VAL.49-.;1FLJ_A:SER.50-.;1FLJ_A:TYR.51-.;1FLJ_A:ASP.52-.;1FLJ_A:PRO.53-.;1FLJ_A:LYS.153-.;1FLJ_A:GLU.155-.;1FLJ_A:ASP.179-.;1FLJ_A:PRO.180-.;1FLJ_A:SER.181-.;1FLJ_A:CYS.182-A;1FLJ_A:LEU.183-.;1FLJ_A:PHE.184-.;1FLJ_A:PRO.185-.;1FLJ_A:ALA.186-.;1FLJ_A:ARG.188-. 7.0 0.0 1.0 0.0 0.0 False False C . 3.0 25.0 20.0 25.0 False 51.11;50.88;51.7;51.95;52.35;49.56;46.96;44.52;44.54;41.41;39.24;40.34;40.71;35.5;31.85;42.4;44.49;45.53;46.09;45.9;20.0;20.0;20.0;20.0;20.0 51.1099967956543;50.880001068115234;51.70000076293945;51.95000076293945;52.349998474121094;49.560001373291016;46.96000289916992;44.52000045776367;44.540000915527344;41.40999984741211;39.2400016784668;40.34000015258789;40.709999084472656;35.5;31.849998474121094;42.400001525878906;44.4900016784668;45.529998779296875;46.09000015258789;45.900001525878906;20.0;20.0;20.0;20.0;20.0 39.2400016784668;29.849998474121094;37.3700008392334;40.709999084472656;31.479999542236328;37.3700008392334;22.550000190734863;22.550000190734863;37.3700008392334;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;39.790000915527344;41.84000015258789;20.0;20.0;20.0 False 25.0 20.0 0.0 0.1135547161102294 0.318220853805542 1.8 0.21 0.15 5.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2827.0 1.5905644701854436 16.653464920893633 14.085000038146973 1.8 1.8 1FLJ False 0.06 1FLJ_GSH_C 1flj 2000-08-14 monomeric X-RAY DIFFRACTION LYASE 7.5 1.8 1flj__1__1.A__1.C 1flj 1 artifact 11 5 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.C A 3 1flj__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 40.60379999999999;-15.87815;0.7476499999999999 [S]C[C@@H](C(=O)[N]CC(=O)O)[N]C(=O)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@]([H])([N])C(=O)O[H])C([H])([H])[S] 302.04468110400035 -1.7987999999999982 2.0 6.0 0.0 20.0 True ALA:A:N;GSH:C:SG2;ACE:A:C;GSH:D:SG2;CYS:A:SG False True True 3 11 5 1.A_179_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_188_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_188_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.E A 4 1.A_179_178;1.A_188_187;1.A_181_180 1.A_47_46;1.A_49_48;1.A_51_50;1.A_53_52;1.A_155_154;1.A_179_178;1.A_181_180;1.A_182_181;1.A_183_182;1.A_184_183;1.A_188_187 14.0 0.4 12.0 0.74 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['3406', '3314', '117'] ['107.04', '106.13', '22.99'] ['53.23', '53.01', '18.57'] ['0.08', '0.03', '2.10'] ['1.67', '2.08', '2.56'] ['2.86', '-176.21', '-44.40'] GSH -1040545 670 1FLJ__C__GSH__B 1.0 A 1183.0 C 3.0 . B False nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0 17.89;17.01;15.54;13.34;19.74;23.05;24.62;23.49;26.42;24.96;22.8;25.66;23.09;25.25;20.0;20.0;13.53;12.26;11.08;9.78;15.39;18.52;20.0;20.0;11.16;11.99;13.84;15.03;12.02;8.51;9.76;20.0;14.53;15.25;14.53;14.46;19.82;26.25;20.0;20.0;13.76;13.16;14.86;16.2;12.18;10.65;7.74;9.01;7.94;9.35;7.42;6.49;20.0;20.0;15.3;15.94;14.73;13.81;18.05;19.47;20.0;19.17;20.0;14.57;14.21;12.48;14.25;14.49;17.34;14.31;21.1;19.0;16.29;11.36;21.9;23.9;25.16;25.86;26.58;20.0;20.0;20.0;20.0;18.69;22.04;20.27;20.53;23.3;26.72;32.12;37.03;33.37;20.0;12.84;15.12;13.78;15.25;15.61;17.78;17.24;22.04;20.0;13.21;11.96;12.25;13.32;11.38;9.97;12.41;12.82;13.16;14.57;13.06;10.49;12.85;20.0;20.0;15.8;18.67;18.01;18.52;20.96;28.69;20.0;18.14;16.87;16.72;17.14;14.18;11.63;11.32;12.58;20.0;17.06;17.79;17.19;16.64;18.51;19.28;19.06;21.24;20.45;22.11;20.07;20.0;17.04;16.9;16.87;14.19;18.45;18.34;18.31;17.26;19.23;18.87;20.7;17.06;20.0;18.12;17.26;14.66;15.32;17.44;22.55;25.93;30.1;30.83;33.4;34.73;20.0;20.0;20.0;20.0;20.0;20.0 [False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 15;7;8;7;13;9;8;10;10;9;8;7;7;9;12;8;6;12 14;6;7;6;12;8;7;9;9;8;7;6;6;8;11;7;5;11 14;6;7;6;12;8;7;9;9;8;7;6;6;8;11;7;5;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True 1FLJ_A:TRP.47-.;1FLJ_A:SER.48-.;1FLJ_A:VAL.49-.;1FLJ_A:SER.50-.;1FLJ_A:TYR.51-.;1FLJ_A:ASP.52-.;1FLJ_A:PRO.53-.;1FLJ_A:LYS.153-.;1FLJ_A:GLU.155-.;1FLJ_A:ASP.179-.;1FLJ_A:PRO.180-.;1FLJ_A:SER.181-.;1FLJ_A:CYS.182-B;1FLJ_A:LEU.183-.;1FLJ_A:PHE.184-.;1FLJ_A:PRO.185-.;1FLJ_A:ALA.186-.;1FLJ_A:ARG.188-. 7.0 0.0 1.0 0.0 0.0 False False C . 3.0 25.0 20.0 25.0 False 51.04;50.14;50.63;49.97;50.11;49.08;47.15;45.28;46.19;42.22;39.03;38.55;39.2;36.07;33.67;38.38;39.37;40.55;40.48;39.94;20.0;20.0;20.0;20.0;20.0 51.1099967956543;50.880001068115234;51.70000076293945;51.95000076293945;52.349998474121094;49.560001373291016;46.96000289916992;44.52000045776367;44.540000915527344;41.40999984741211;39.2400016784668;40.34000015258789;40.709999084472656;35.5;31.849998474121094;42.400001525878906;44.4900016784668;45.529998779296875;46.09000015258789;45.900001525878906;20.0;20.0;20.0;20.0;20.0 39.2400016784668;29.849998474121094;37.3700008392334;40.709999084472656;31.479999542236328;37.3700008392334;22.550000190734863;22.550000190734863;37.3700008392334;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;39.790000915527344;41.84000015258789;20.0;20.0;20.0 True 25.0 20.0 0.0 0.1107831001281738 0.318220853805542 1.8 0.21 0.15 5.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2827.0 1.5905644701854436 16.653464920893633 14.085000038146973 1.8 1.8 1FLJ False 0.06 1FLJ_GSH_C 1flj 2000-08-14 monomeric X-RAY DIFFRACTION LYASE 7.5 1.8 1flj__1__1.A__1.C 1flj 1 artifact 11 5 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.C A 3 1flj__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 40.60379999999999;-15.87815;0.7476499999999999 [S]C[C@@H](C(=O)[N]CC(=O)O)[N]C(=O)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@]([H])([N])C(=O)O[H])C([H])([H])[S] 302.04468110400035 -1.7987999999999982 2.0 6.0 0.0 20.0 True ALA:A:N;GSH:C:SG2;ACE:A:C;GSH:D:SG2;CYS:A:SG False True True 3 11 5 1.A_179_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_188_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_188_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.E A 4 1.A_179_178;1.A_188_187;1.A_181_180 1.A_47_46;1.A_49_48;1.A_51_50;1.A_53_52;1.A_155_154;1.A_179_178;1.A_181_180;1.A_182_181;1.A_183_182;1.A_184_183;1.A_188_187 14.0 0.46 12.0 0.76 15.0 ['CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['367', '2242', '2112'] ['63.87', '122.00', '120.68'] ['34.51', '32.24', '32.91'] ['0.90', '0.13', '0.59'] ['2.72', '0.58', '0.52'] ['153.57', '-166.84', '14.71'] ['SG2'] ['2.33'] ['0.69'] ['1'] GSH -1040546 671 1FLJ__D__GSH 1.0 A 1188.0 D 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.04;16.9;16.87;14.19;18.45;18.34;18.31;17.26;19.23;18.87;20.7;17.06;20.0;19.84;19.3;18.46;19.23;21.81;25.27;20.0;18.12;17.26;14.66;15.32;17.44;22.55;25.93;30.1;30.83;33.4;34.73;20.0;20.0;20.0;20.0;20.0;20.0;14.04;12.57;11.91;10.62;15.52;21.29;26.59;21.4;20.0;8.12;6.85;6.22;6.06;8.36;9.7;8.09;10.48;7.01;9.39;8.65;10.15;20.0;20.0;7.7;10.61;10.85;12.24;9.86;15.59;20.02;26.81;32.07;20.0;20.0;20.0;20.0;10.67;12.76;13.49;11.61;14.7;21.46;29.41;33.83;34.18;20.0;10.11;9.47;11.22;12.26;12.44;10.66;20.0;20.0;11.4;14.43;15.56;17.93;15.37;16.59;17.14;17.69;16.18;19.02;16.92;20.0 [False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;. 8;6;7;12;9;13;10;10;7;12 7;5;6;11;8;12;9;9;6;11 7;5;6;11;8;12;9;9;6;11 A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True 1FLJ_A:PRO.185-.;1FLJ_A:ALA.186-.;1FLJ_A:CYS.187-.;1FLJ_A:ARG.188-.;1FLJ_A:ASP.189-.;1FLJ_A:TYR.190-.;1FLJ_A:LYS.212-.;1FLJ_A:GLU.213-.;1FLJ_A:SER.258-.;1FLJ_A:PHE.259-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 25.0 20.0 0.0 False 47.68;47.82;47.97;48.98;47.91;47.62;46.81;46.77;47.59;44.71;41.79;43.0;42.74;36.21;27.87;43.61;45.35;47.64;48.42;48.55;20.0;20.0;20.0;20.0;20.0 47.68000030517578;47.81999969482422;47.970001220703125;48.980003356933594;47.90999984741211;47.619998931884766;46.80999755859375;46.77000045776367;47.59000015258789;44.709999084472656;41.790000915527344;43.0;42.7400016784668;36.209999084472656;27.869998931884766;43.6099967956543;45.349998474121094;47.63999938964844;48.42000198364258;48.54999923706055;20.0;20.0;20.0;20.0;20.0 42.7400016784668;42.7400016784668;42.8700008392334;44.709999084472656;43.85499954223633;23.539999961853027;21.050000190734863;21.604999542236328;21.290000915527344;21.34500026702881;21.290000915527344;20.700000762939453;25.270000457763672;20.9950008392334;20.0;20.0;21.63499927520752;26.56999969482422;29.40999984741211;27.869998931884766;42.8700008392334;45.93000030517578;25.270000457763672;20.0;27.869998931884766 False 25.0 20.0 0.0 0.0803456306457519 0.318220853805542 1.8 0.21 0.15 5.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2827.0 1.5905644701854436 16.653464920893633 14.085000038146973 1.8 1.8 1FLJ False 0.06 1FLJ_GSH_D 1flj 2000-08-14 monomeric X-RAY DIFFRACTION LYASE 7.5 1.8 1flj__1__1.A__1.D 1flj 1 artifact 5 3 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.D A 3 1flj__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 52.592650000000006;-13.471800000000002;10.678549999999998 [S]C[C@@H](C(=O)[N]CC(=O)O)[N]C(=O)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@]([H])([N])C(=O)O[H])C([H])([H])[S] 302.04468110400035 -1.7987999999999982 2.0 6.0 0.0 20.0 True ALA:A:N;GSH:C:SG2;ACE:A:C;GSH:D:SG2;CYS:A:SG False True True 2 5 3 1.A_213_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_213_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_188_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A A 1 260 CATH__3.10.200.10,SCOP2__8042988,SCOP2__8030609,Pfam__PF00194,UniProt__P14141 1.A_188_187;1.A_213_212 1.A_186_185;1.A_187_186;1.A_188_187;1.A_189_188;1.A_213_212 14.0 0.6 12.0 1.58 15.0 ['OE1,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'C2,CA2,CB2,SG2'] ['2242', '3406', '3314', '89', '89', '116'] ['59.35', '97.16', '100.26', '76.58', '72.83', '72.86'] ['27.31', '52.84', '52.74', '33.56', '34.77', '30.99'] ['0.77', '0.07', '0.05', '3.33', '5.85', '14.99'] ['4.95', '3.73', '3.77', '1.12', '2.25', '0.00'] ['101.59', '12.95', '-170.20', '142.54', '-40.61', '150.22'] ['C2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['3342', '34', '54'] ['111.16', '114.19', '110.43'] ['2.72', '1.12', '1.93'] ['0.01', '1.71', '0.41'] ['2.41', '-4.28', '2.67'] ['117.72', '109.38', '115.58'] ['HA2'] ['1.90'] ['0.54'] ['3'] GSH -1050004 74 8AGQ__B__GSH 0.99 0.046 13.26 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.037;0.04;0.059;0.054;0.066;0.053;0.061;0.063;0.077;0.069;0.036;0.045;0.087;0.049;0.051;0.036;0.081;0.051;0.044;0.04;0.039;0.052;0.047;0.054;0.044;0.044;0.066;0.088;0.106;0.065;0.066;0.06;0.092;0.085;0.064;0.095;0.043;0.064;0.077;0.093;0.096;0.067;0.069;0.049;0.07;0.132;0.03 -0.997;-0.665;-0.324;-0.576;-0.052;-0.61;-0.273;-0.432;-0.183;-0.068;-1.186;-0.949;0.194;-0.442;-0.776;-1.002;-0.312;-0.559;-0.833;-0.926;-0.69;-0.665;-0.814;-0.451;-0.915;-0.793;-0.51;0.348;0.441;-0.081;-0.215;-0.43;-0.048;0.5;-0.229;0.46;-0.744;-0.124;0.311;0.753;0.529;-0.122;0.035;-0.602;nan;nan;nan 0.994;0.994;0.988;0.99;0.994;0.995;0.995;0.995;0.993;0.99;0.992;0.986;0.963;0.994;0.981;0.99;0.975;0.983;0.991;0.989;0.993;0.991;0.994;0.992;0.99;0.994;0.993;0.996;0.994;0.992;0.99;0.994;0.996;0.995;0.989;0.994;0.989;0.974;0.97;0.957;0.996;0.993;0.995;0.991;0.97;0.997;0.996 0.9523809523809523;1.0;1.0;1.0;1.0;1.0;1.0;0.8823529411764706;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;0.8823529411764706;1.0;1.0;0.8823529411764706;1.0;1.0;0.8823529411764706;1.0;1.0;1.0;1.0;1.0;0.9090909090909091;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;0.8888888888888888;0.8571428571428571;1.0;1.0;1.0;1.0;0.9090909090909091;1.0;1.0;0.9523809523809523;0.8857142857142857;1.0;1.0 10.019;9.895;9.638;11.225;10.736;11.216;11.748;12.236;12.355;13.102;12.965;15.606;11.816;10.065;13.95;13.95;13.952;13.952;13.952;13.953;15.152;10.095;10.577;10.446;11.085;10.065;10.803;10.803;10.684;11.226;10.285;10.425;14.019;12.888;11.042;10.645;13.739;13.739;12.636;12.636;10.805;10.805;9.903;10.411;10.575;11.395;11.851;12.645;12.542;12.635;10.552;11.894;12.637;12.637;12.637;12.637;12.636;12.636;10.524;9.534;9.391;10.047;10.124;10.448;9.857;10.447;10.447;10.447;9.662;9.452;9.642;9.444;10.099;11.211;10.502;9.857;10.259;9.858;10.349;10.349;10.349;10.353;10.353;10.353;9.389;8.952;8.94;9.383;10.639;10.745;10.094;9.12;10.618;10.618;10.807;10.807;10.45;10.45;8.584;9.081;8.236;9.174;8.633;9.169;9.676;10.565;11.695;10.325;11.478;10.326;10.325;9.31;9.31;11.243;11.243;8.753;8.689;8.911;9.657;9.669;11.734;12.348;13.211;12.117;11.522;16.219;8.862;8.673;9.678;9.678;11.67;11.67;12.065;12.065;15.763;11.08;11.08;15.765;15.765;8.635;9.039;9.415;9.988;9.267;10.368;9.893;10.663;10.669;10.663;10.643;10.643;10.643;10.666;10.665;10.665;11.43;12.253;12.144;14.063;12.429;14.315;13.394;11.212;12.632;10.807;13.666;13.666;13.666;13.649;13.649;13.649;12.977;12.677;13.885;16.327;12.296;13.193;13.481;14.048;13.432;13.986;12.714;12.714;13.432;13.388;13.388;13.388;13.986;13.986;13.986;15.19;17.538;18.366;22.627;20.959;23.3;22.993;31.506;15.247;17.176;20.329;20.329;17.102;17.255;17.335;18.642;17.061;17.276;17.276;15.782;16.391;15.06;16.587;16.268;17.541;17.367;16.812;21.461;16.047;16.363;16.2;16.2;17.311;17.311;14.081;14.446;14.794;15.459;14.067;15.662;15.663;15.243;17.13;14.247;14.621;14.15;14.15;15.555;15.555;16.534;16.534;16.312;18.048;21.01;25.697;19.253;20.437;19.23;20.729;20.277;21.724;18.532;19.324;19.324;20.292;20.292;18.532;18.532;19.998;19.998;18.532;18.533;18.533;15.666;14.005;13.99;13.212;14.129;12.966;13.876;13.167;14.916;14.546;15.676;16.047;14.45;12.289;12.289;12.234;12.236;12.234;12.234;12.229;11.966;11.644;11.84;12.387;11.376;10.539;10.846;13.862;10.807;12.197;11.86;11.549;11.549;11.851;11.851;10.422;10.422;12.147;12.153;12.904;14.315;12.044;11.859;12.655;12.403;13.399;12.633;13.192;12.217;12.323;11.931;11.931;11.914;11.914;11.913;11.912;11.914;12.307;13.0;11.699;13.144;12.307;18.464;18.464;10.821;10.366;10.091;10.98;11.008;13.386;17.005;15.863;30.347;10.933;10.0;11.928;11.928;13.334;13.334;30.059;30.059;10.267;9.512;9.598;10.703;10.077;11.134;9.926;10.0;13.971;13.972;12.109;12.109;12.109;10.0;10.0;10.0;9.436;9.738;9.172;10.543;10.511;10.913;10.009;13.972;10.497;10.497;10.952;10.952;10.45;10.45;10.137;11.063;10.116;11.448;14.362;15.736;14.851;13.974;14.376;14.379;13.981;13.981;13.981;12.238;12.238;12.238;9.896;9.472;9.943;10.103;10.059;10.206;10.989;10.368;12.7;11.614;12.013;12.995;11.991;12.21;12.21;12.208;12.207;12.209;12.208;12.208;9.514;9.429;9.32;9.804;9.562;10.984;10.81;11.991;12.665;12.209;10.426;9.599;9.599;11.198;11.198;8.885;9.167;8.88;9.662;9.687;10.082;10.426;10.944;10.442;10.442;9.725;8.71;9.409;11.146;14.506;9.904;9.676;10.092;10.033;10.536;12.608;11.227;9.696;10.745;14.9;14.9;9.696;9.696;10.07;10.07;11.104;12.175;12.175;11.105;11.105;9.611;10.438;9.95;10.895;10.582;9.665;10.412;10.67;10.67;10.67;9.51;9.778;9.886;10.718;9.674;10.19;10.01;10.096;10.182;12.799;9.725;10.183;10.183;12.073;12.072;12.072;11.99;11.991;11.991;9.651;10.023;10.452;11.406;9.804;10.322;9.997;11.089;10.745;10.674;9.833;10.746;10.746;10.674;10.674;10.674;10.789;10.789;10.789;8.366;7.865;8.332;9.145;8.11;8.529;8.784;9.417;10.161;8.441;9.257;8.179;8.179;8.625;8.625;8.51;8.996;9.047;11.451;9.825;8.57;11.102;9.82;9.82;9.82;8.602;8.87;8.764;9.795;9.178;9.413;11.32;11.86;13.027;14.087;8.717;8.938;9.328;9.328;10.964;9.825;9.825;13.346;8.704;8.729;9.119;10.153;9.841;10.278;12.175;13.916;8.81;8.87;9.925;9.925;13.309;13.309;9.693;10.311;10.641;14.315;11.291;12.396;17.108;15.859;10.88;10.289;11.316;11.316;11.643;11.606;13.005;14.453;12.352;12.688;15.596;15.853;16.231;18.674;17.857;11.647;11.723;13.481;13.481;13.494;13.493;13.494;13.495;13.494;14.871;14.916;16.464;18.224;16.077;18.13;20.886;23.204;23.954;28.652;29.958;17.276;16.601;17.278;17.278;19.297;19.293;19.299;19.3;19.3;17.703;19.394;22.746;25.291;19.288;21.973;22.69;21.303;21.467;21.542;16.603;21.472;21.472;21.521;21.521;21.521;21.543;21.543;21.543;8.204;8.141;8.497;9.029;8.676;9.264;8.733;8.194;8.734;8.734;8.875;8.348;8.437;8.136;8.99;8.801;15.593;8.771;9.52;10.332;10.332;12.419;12.419;10.196;10.196;8.418;8.914;8.511;9.257;9.511;8.512;9.036;11.111;11.111;11.111;9.608;9.898;10.153;11.503;10.456;10.082;11.146;9.877;12.157;10.34;10.98;12.542;10.527;10.047;10.527;10.527;10.873;10.872;10.873;10.872;12.12;22.053;17.719;16.633;13.038;14.849;13.576;14.078;17.511;14.468;15.274;13.327;13.542;12.333;12.768;12.804;12.534;13.672;11.715;12.851;12.48;13.263;20.858;16.826;14.362;14.02;14.02;16.827;14.036;13.429;13.946;14.03;13.32;12.296;14.03;14.041;19.589;15.604 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;8;6;8;8;10;12;8;8;9;9;5;10;10;10;12;10;12;5;10;8;8;8;12;10;7;12;6;9;9;10;6;11;9;9;12;12;9;7;8;6;13;21;1;1 12;4;7;7;5;7;7;9;11;7;7;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;8;9;5;10;8;8;11;11;8;6;7;5;12;21;1;1 12;4;7;7;5;7;7;9;11;7;7;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;8;9;5;10;8;8;11;11;8;6;7;5;12;21;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AGQ_A:TYR.6-.;8AGQ_A:GLY.7-.;8AGQ_A:PRO.8-.;8AGQ_A:VAL.10-.;8AGQ_A:ALA.11-.;8AGQ_A:VAL.12-.;8AGQ_A:PRO.14-.;8AGQ_A:GLN.15-.;8AGQ_A:ARG.16-.;8AGQ_A:VAL.17-.;8AGQ_A:VAL.33-.;8AGQ_A:LEU.35-.;8AGQ_A:ASP.36-.;8AGQ_A:GLY.38-.;8AGQ_A:GLU.39-.;8AGQ_A:GLN.40-.;8AGQ_A:LYS.41-.;8AGQ_A:PHE.45-.;8AGQ_A:GLN.49-.;8AGQ_A:PHE.51-.;8AGQ_A:GLY.52-.;8AGQ_A:GLN.53-.;8AGQ_A:VAL.54-.;8AGQ_A:PRO.55-.;8AGQ_A:VAL.56-.;8AGQ_A:PHE.65-.;8AGQ_A:GLU.66-.;8AGQ_A:SER.67-.;8AGQ_A:ARG.68-.;8AGQ_A:ALA.69-.;8AGQ_A:ILE.70-.;8AGQ_A:ILE.71-.;8AGQ_A:GLU.103-.;8AGQ_A:ALA.104-.;8AGQ_A:HIS.105-.;8AGQ_A:ASN.108-.;8AGQ_A:ASP.109-.;8AGQ_A:PHE.112-.;8AGQ_A:PHE.116-.;8AGQ_A:ILE.120-.;8AGQ_A:SER.168-.;8AGQ_A:PRO.171-.;8AGQ_A:ALA.172-.;8AGQ_A:TYR.175-.;8AGQ_C:M5O..-.;8AGQ_E:NA..-.;8AGQ_H:NA..-. 24.0 13.0 2.0 0.0 0.0 False False B . 2.0 36.0 20.0 1.0 True 11.701;11.85;10.614;10.619;11.577;11.456;11.679;12.669;17.255;12.218;11.535;11.973;11.915;12.958;14.119;14.161;15.118;15.818;18.077;17.893;11.689;11.689;11.689;11.932;11.688;11.688;11.931;11.932;11.936;12.711;11.941;11.941;13.61;12.712;15.205;15.205 11.701000213623047;11.850000381469727;10.61400032043457;10.619000434875488;11.57699966430664;11.455999374389648;11.678999900817871;12.669000625610352;17.2549991607666;12.218000411987305;11.53499984741211;11.972999572753906;11.914999961853027;12.958000183105469;14.119000434875488;14.161001205444336;15.118000984191895;15.818000793457031;18.07699966430664;17.89299964904785;11.689000129699707;11.689000129699707;11.931999206542969;11.688000679016113;11.688000679016113;11.930999755859375;11.931999206542969;11.935998916625977;12.711000442504883;11.940999984741211;11.940999984741211;13.610000610351562;12.711999893188477;15.204999923706055;15.204999923706055;11.689000129699707 11.182500839233398;11.182500839233398;10.965999603271484;10.807000160217285;10.788999557495117;11.522000312805176;11.688000679016113;11.931499481201172;12.442999839782715;11.933999061584473;12.63599967956543;13.333999633789062;13.091000080108643;12.109000205993652;11.914999961853027;13.57599925994873;14.032999515533447;14.246999740600586;15.161500453948975;14.072500228881836;11.105000495910645;11.53499984741211;11.522000312805176;11.219000339508057;11.689000129699707;11.689000129699707;11.133999824523926;11.850000381469727;12.741000175476074;12.669000625610352;11.882500171661377;11.111001014709473;13.778500080108643;14.04800033569336;14.204000473022461;11.53499984741211 False 36.0 20.0 0.0 0.7487845420837402 2.335002183914185 1.09 0.1488 0.1324 2.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 2.82 4220.0 1.070946680035474 17.48425767632256 13.211000442504885 1.093 1.093 2.3 8AGQ True 0.0163999999999999 False True 8AGQ_GSH_B 8agq 2022-07-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.093 8agq__1__1.A_2.A__1.B_1.C_1.E_1.H 8agq 1 holo 74 35 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.B;1.C;1.E;1.H A;A;A;A 2;3;4;4 8agq__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -10.531999999999998;5.142799999999999;13.727949999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 16 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.H;1.I;2.I;1.C;1.E A;A;A;A;A 4;5;5;3;4 1.A_41_39;1.A_54_52;1.A_67_65;1.A_66_64;1.A_68_66;1.A_40_38;1.A_53_51 1.A_7_5;1.A_8_6;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_35_33;1.A_38_36;1.A_40_38;1.A_41_39;1.A_49_47;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_108_106;1.A_112_110;1.A_116_114;2.A_101_99;2.A_102_100;2.A_105_103;2.A_106_104 14.0 0.91 18.0 0.96 23.0 Pass GSH -1050008 78 8AGQ__B__GSH 0.99 0.046 13.26 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.037;0.04;0.059;0.054;0.066;0.053;0.061;0.063;0.077;0.069;0.036;0.045;0.087;0.049;0.051;0.036;0.081;0.051;0.044;0.04;0.039;0.052;0.047;0.054;0.044;0.044;0.066;0.088;0.106;0.065;0.066;0.06;0.092;0.085;0.064;0.095;0.043;0.064;0.077;0.093;0.096;0.067;0.069;0.049;0.07;0.132;0.03 -0.997;-0.665;-0.324;-0.576;-0.052;-0.61;-0.273;-0.432;-0.183;-0.068;-1.186;-0.949;0.194;-0.442;-0.776;-1.002;-0.312;-0.559;-0.833;-0.926;-0.69;-0.665;-0.814;-0.451;-0.915;-0.793;-0.51;0.348;0.441;-0.081;-0.215;-0.43;-0.048;0.5;-0.229;0.46;-0.744;-0.124;0.311;0.753;0.529;-0.122;0.035;-0.602;nan;nan;nan 0.994;0.994;0.988;0.99;0.994;0.995;0.995;0.995;0.993;0.99;0.992;0.986;0.963;0.994;0.981;0.99;0.975;0.983;0.991;0.989;0.993;0.991;0.994;0.992;0.99;0.994;0.993;0.996;0.994;0.992;0.99;0.994;0.996;0.995;0.989;0.994;0.989;0.974;0.97;0.957;0.996;0.993;0.995;0.991;0.97;0.997;0.996 0.9523809523809523;1.0;1.0;1.0;1.0;1.0;1.0;0.8823529411764706;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;0.8823529411764706;1.0;1.0;0.8823529411764706;1.0;1.0;0.8823529411764706;1.0;1.0;1.0;1.0;1.0;0.9090909090909091;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;0.8888888888888888;0.8571428571428571;1.0;1.0;1.0;1.0;0.9090909090909091;1.0;1.0;0.9523809523809523;0.8857142857142857;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;8;6;8;8;10;12;8;8;9;9;5;10;10;10;12;10;12;5;10;8;8;8;12;10;7;12;6;9;9;10;6;11;9;9;12;12;9;7;8;6;13;21;1;1 12;4;7;7;5;7;7;9;11;7;7;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;8;9;5;10;8;8;11;11;8;6;7;5;12;21;1;1 12;4;7;7;5;7;7;9;11;7;7;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;8;9;5;10;8;8;11;11;8;6;7;5;12;21;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I;I L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AGQ_A:TYR.6-.;8AGQ_A:GLY.7-.;8AGQ_A:PRO.8-.;8AGQ_A:VAL.10-.;8AGQ_A:ALA.11-.;8AGQ_A:VAL.12-.;8AGQ_A:PRO.14-.;8AGQ_A:GLN.15-.;8AGQ_A:ARG.16-.;8AGQ_A:VAL.17-.;8AGQ_A:VAL.33-.;8AGQ_A:LEU.35-.;8AGQ_A:ASP.36-.;8AGQ_A:GLY.38-.;8AGQ_A:GLU.39-.;8AGQ_A:GLN.40-.;8AGQ_A:LYS.41-.;8AGQ_A:PHE.45-.;8AGQ_A:GLN.49-.;8AGQ_A:PHE.51-.;8AGQ_A:GLY.52-.;8AGQ_A:GLN.53-.;8AGQ_A:VAL.54-.;8AGQ_A:PRO.55-.;8AGQ_A:VAL.56-.;8AGQ_A:PHE.65-.;8AGQ_A:GLU.66-.;8AGQ_A:SER.67-.;8AGQ_A:ARG.68-.;8AGQ_A:ALA.69-.;8AGQ_A:ILE.70-.;8AGQ_A:ILE.71-.;8AGQ_A:GLU.103-.;8AGQ_A:ALA.104-.;8AGQ_A:HIS.105-.;8AGQ_A:ASN.108-.;8AGQ_A:ASP.109-.;8AGQ_A:PHE.112-.;8AGQ_A:PHE.116-.;8AGQ_A:ILE.120-.;8AGQ_A:SER.168-.;8AGQ_A:PRO.171-.;8AGQ_A:ALA.172-.;8AGQ_A:TYR.175-.;8AGQ_C:M5O..-.;8AGQ_E:NA..-.;8AGQ_H:NA..-. 24.0 13.0 2.0 0.0 0.0 False False B . 2.0 36.0 20.0 1.0 True 11.701;11.85;10.614;10.619;11.577;11.456;11.679;12.669;17.255;12.218;11.535;11.973;11.915;12.958;14.119;14.161;15.118;15.818;18.077;17.893;11.689;11.689;11.689;11.932;11.688;11.688;11.931;11.932;11.936;12.711;11.941;11.941;13.61;12.712;15.205;15.205 11.701000213623047;11.850000381469727;10.61400032043457;10.619000434875488;11.57699966430664;11.455999374389648;11.678999900817871;12.669000625610352;17.2549991607666;12.218000411987305;11.53499984741211;11.972999572753906;11.914999961853027;12.958000183105469;14.119000434875488;14.161001205444336;15.118000984191895;15.818000793457031;18.07699966430664;17.89299964904785;11.689000129699707;11.689000129699707;11.931999206542969;11.688000679016113;11.688000679016113;11.930999755859375;11.931999206542969;11.935998916625977;12.711000442504883;11.940999984741211;11.940999984741211;13.610000610351562;12.711999893188477;15.204999923706055;15.204999923706055;11.689000129699707 11.182500839233398;11.182500839233398;10.965999603271484;10.807000160217285;10.788999557495117;11.522000312805176;11.688000679016113;11.931499481201172;12.442999839782715;11.933999061584473;12.63599967956543;13.333999633789062;13.091000080108643;12.109000205993652;11.914999961853027;13.57599925994873;14.032999515533447;14.246999740600586;15.161500453948975;14.072500228881836;11.105000495910645;11.53499984741211;11.522000312805176;11.219000339508057;11.689000129699707;11.689000129699707;11.133999824523926;11.850000381469727;12.741000175476074;12.669000625610352;11.882500171661377;11.111001014709473;13.778500080108643;14.04800033569336;14.204000473022461;11.53499984741211 False 36.0 20.0 0.0 0.7487845420837402 2.335002183914185 1.09 0.1488 0.1324 2.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 2.82 4220.0 1.070946680035474 17.48425767632256 13.211000442504885 1.093 1.093 2.3 8AGQ True 0.0163999999999999 False True 8AGQ_GSH_B 8agq 2022-07-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.093 8agq__1__1.A_2.A__2.B_2.C_2.E_2.H 8agq 1 holo 74 35 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 2.B;2.C;2.E;2.H A;A;A;A 2;3;4;4 8agq__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -11.358;5.142799999999999;36.496050000000004 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 16 2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_53_type:hydrophobic_contacts;2.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_68_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 214;214 Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.I;2.H;2.I;2.E;2.C A;A;A;A;A 5;4;5;4;3 2.A_54_52;2.A_67_65;2.A_66_64;2.A_40_38;2.A_41_39;2.A_68_66;2.A_53_51 1.A_101_99;1.A_102_100;1.A_105_103;1.A_106_104;2.A_7_5;2.A_8_6;2.A_11_9;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_16_14;2.A_35_33;2.A_38_36;2.A_40_38;2.A_41_39;2.A_49_47;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_65_63;2.A_66_64;2.A_67_65;2.A_68_66;2.A_69_67;2.A_70_68;2.A_108_106;2.A_112_110;2.A_116_114 14.0 0.91 18.0 0.96 23.0 Pass GSH -1059712 95 7JR6__C__GSH 0.946 0.107 37.71 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.088;0.08;0.081;0.097;0.071;0.084;0.12;0.09;0.09;0.07;0.113;0.132;0.128;0.121;0.176;0.089;0.103;0.124;0.077;0.135;0.067;0.091;0.097;0.117;0.151;0.121;0.135;0.13;0.081;0.098;0.098;0.1;0.082;0.09;0.105;0.077;0.097;0.13;0.175;0.165;0.152;0.134;0.115;0.12;0.095;0.087;0.132;0.156 -0.342;-0.525;-0.559;-0.232;-0.938;-0.323;-0.18;-0.244;-0.502;-0.959;0.023;0.054;0.709;0.294;1.461;-0.831;-0.206;0.439;-0.448;-0.162;-1.027;-0.268;-0.342;0.128;0.349;0.213;0.51;0.57;-0.708;-0.081;-0.333;-0.163;-0.444;-0.244;0.048;-0.787;-0.349;0.57;1.484;0.735;0.91;0.241;-0.062;0.346;-0.253;-0.133;nan;nan 0.951;0.971;0.962;0.953;0.962;0.965;0.953;0.977;0.979;0.97;0.952;0.863;0.876;0.892;0.951;0.944;0.951;0.97;0.944;0.939;0.99;0.981;0.957;0.985;0.965;0.979;0.979;0.986;0.982;0.983;0.982;0.969;0.922;0.916;0.974;0.972;0.99;0.982;0.961;0.965;0.978;0.97;0.982;0.953;0.961;0.96;0.883;0.994 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.8945;24.03872;25.90201;22.87025;27.69006;26.46416;26.02498;27.22411;28.59717;33.27793;31.5077;30.98068;30.98068;30.98068;23.79983;23.06859;25.19948;29.88538;22.34213;25.64349;22.28614;20.62105;24.4462;23.417;26.24385;23.91012;28.31049;27.43301;26.86041;26.86041;26.79323;24.49596;29.3853;28.15026;28.74201;30.10647;29.6744;32.626;28.49051;34.0125;35.48402;40.77656;39.36005;37.12359;38.53668;41.86242;36.17762;35.65914;40.86486;40.86486;48.98173;47.28192;44.59817;46.29387;50.28476;29.58498;34.36081;25.97409;24.32534;34.8482;39.0272;48.94564;46.5709;35.55184;41.28284;41.8677;41.8677;46.8825;46.8825;55.93494;55.93494;55.93494;22.78596;23.93347;21.06175;18.25375;25.62286;25.40155;25.53235;28.4431;30.10072;28.79582;35.49926;27.09385;28.77002;30.79729;30.79729;30.53172;30.53172;30.68867;30.68867;34.18158;34.60484;34.60484;42.64897;42.64897;25.31588;26.47692;25.38812;22.33058;30.42891;31.82216;31.82216;20.2863;18.12143;17.99262;18.0308;24.89361;26.2484;27.69056;36.0298;33.14043;41.09383;39.31397;24.39342;21.79557;29.92219;29.92219;31.54794;31.54794;33.27854;33.27854;43.28562;49.36246;49.36246;47.22662;47.22662;17.26091;18.14208;16.70354;17.306;20.67295;20.76296;21.82036;24.8574;24.8574;24.8574;15.7824;13.83564;16.43198;12.67708;15.40554;15.73701;14.42687;15.46491;18.98874;16.65263;18.53651;18.93427;18.93427;17.3621;17.3621;17.3621;18.60775;18.60775;18.60775;16.67882;16.15402;15.5163;16.66129;16.276;15.10766;15.41323;15.41977;20.06444;19.43468;19.58105;18.17905;18.17905;18.24658;18.24658;18.24658;18.55358;18.55358;18.55358;42.50978;45.35952;48.2891;38.85158;38.64393;42.75584;40.86961;41.83033;51.0616;54.48128;46.42258;51.35687;51.35687;49.09339;49.09339;49.09339;50.24625;50.24625;50.24625;44.94219;60.72344;62.70795;58.68664;64.46725;53.60139;66.47369;64.47946;65.43594;53.98049;72.91799;77.41056;77.41056;64.37152;64.37152;78.57299;78.57299;60.58004;56.53034;49.48211;44.34517;49.841;46.09058;47.72971;42.81665;44.02609;41.71527;43.34561;38.5822;45.05896;36.58351;72.74591;67.88627;59.85907;59.85907;57.32551;52.88117;52.06459;46.3485;54.12061;43.95007;55.45014;40.46986;42.23857;44.61002;43.77232;47.55441;51.60684;48.61369;52.57664;52.57664;57.11515;57.11515;61.97807;61.97807;40.88448;39.23608;38.99013;35.35463;45.29224;51.17597;42.92388;40.31143;49.11124;47.13315;54.40055;61.46102;61.46102;51.55851;51.55851;51.55851;48.42358;48.42358;48.42358;37.17523;36.54726;36.30494;29.91345;35.88851;36.9072;36.87846;37.97919;38.44071;44.66014;43.90657;43.11607;43.11607;44.3385;44.3385;44.30401;44.30401;45.62488;45.62488;46.17871;46.17871;46.17871;33.5232;29.64805;31.70802;23.51352;26.89054;35.31468;28.01183;36.52211;40.2777;35.62751;32.3185;32.3185;42.42748;33.66406;33.66406;33.66406;43.87639;43.87639;43.87639;22.02153;23.29373;22.02449;22.78785;23.49241;19.85339;25.3215;21.8264;24.38889;26.78277;21.16134;26.4757;28.00234;28.24075;28.24075;30.43565;26.24154;29.31653;32.18918;25.44347;25.13794;26.20459;27.94656;30.03914;30.21539;31.49536;31.49536;21.66237;21.22074;18.91476;18.53841;30.51441;35.09957;40.17406;42.40621;61.7128;26.0447;25.51474;36.66715;36.66715;42.16935;42.16935;48.25873;48.25873;50.93731;50.93731;74.10521;74.10521;74.10521;23.85497;20.28819;18.638;19.90854;20.62847;25.26453;24.1599;30.51918;28.67582;24.39569;24.80403;30.3673;30.3673;29.04174;29.04174;29.04174;36.67287;36.67287;36.67287;15.78491;19.32212;18.38781;18.83675;19.30773;19.78441;21.56764;23.23641;23.21914;23.21914;23.79115;23.79115;25.93103;25.93103;20.23492;16.90635;19.8598;18.69031;18.19788;22.68281;21.89335;30.48781;24.33176;20.03832;21.60904;27.26923;27.26923;26.32188;26.32188;26.32188;36.63523;36.63523;36.63523;18.05515;17.11844;10.93092;13.6108;13.87977;17.59504;16.21804;15.32534;13.7415;14.88504;21.71604;20.59198;16.70559;16.70559;19.5115;18.44027;16.53966;13.83436;14.22698;12.95288;13.58884;11.19229;13.04728;15.23954;17.29072;18.31904;16.65109;17.12223;13.48061;13.48061;15.70659;15.70659;22.03271;22.03271;11.95669;15.06991;12.10388;14.55919;20.58072;17.42578;14.39789;18.13375;24.74673;24.74673;20.96079;11.33683;11.37351;14.98292;12.28472;17.06987;16.326;22.02171;16.3554;13.65406;13.69807;20.5337;20.5337;19.64106;26.47591;26.47591;26.47591;19.67634;19.67634;19.67634;14.84444;11.2978;14.23949;13.06196;11.32078;17.86319;13.60722;13.33565;13.33565;13.33565;13.86187;14.0082;16.56854;12.38362;13.35864;16.42834;13.14952;15.74037;16.6841;16.8597;16.08023;19.76386;19.76386;15.53013;15.53013;15.53013;18.9383;18.9383;18.9383;13.27107;16.62253;13.50046;15.15083;10.45761;15.97514;19.9969;12.29984;12.29984;12.29984;19.29296;23.30832;18.71753;22.27393;19.06092;21.65968;21.40453;26.93941;23.20141;28.01984;22.92296;22.92296;25.97437;30.61842;30.08317;34.37181;29.66621;26.79745;31.2191;36.79197;35.64931;35.64931;32.2068;39.44715;40.16973;43.71875;42.99447;33.0079;35.8764;36.54304;36.56134;31.80114;33.73598;37.4095;32.80858;38.31719;33.84242;47.38644;48.25354;39.65934;39.65934;43.90151;38.21123;44.94126;39.42015;46.03049;40.66077;51.84328;47.48185;54.48053;50.61438;49.04995;62.26179;57.02807;58.9098;58.9098;58.9098;16.49506;17.06245;16.00954;18.36095;16.27236;18.07251;19.84805;18.3079;24.13546;16.84985;19.9253;21.5978;19.84393;20.5248;19.57669;19.57669;23.86752;22.01934;29.01242;20.26968;25.96722;33.66672;32.82141;32.72866;28.91998;29.85493;37.44483;41.81418;34.79509;28.47871;40.44993;39.43556;35.87578;35.87578;44.98365;50.22688;50.22688;50.22688;41.80396;41.80396;41.80396;10.50635;13.38854;12.86828;10.57451;15.48998;18.38244;16.79311;17.10905;12.65748;16.11611;18.63784;18.63784;10.18221;11.86007;13.78569;10.45648;12.09495;12.26851;14.28194;14.56379;14.56379;14.56379;11.03387;12.72486;14.60455;13.6499;10.66732;16.59963;14.40051;13.29051;15.31969;12.85064;19.96941;19.96941;19.96941;17.33047;17.33047;17.33047;11.38438;15.0198;16.49382;12.58637;14.79141;23.95854;19.8527;22.13301;13.71112;18.07361;17.79956;17.79956;15.02344;15.61662;14.00408;14.31705;16.11613;17.96554;20.82065;18.07799;18.7898;19.38922;21.6085;25.03463;25.03463;25.03463;13.92554;18.47261;18.65941;20.91071;17.73405;22.44165;19.65503;23.10447;16.7605;22.217;21.33072;21.33072;17.92897;18.74498;21.66617;19.58118;19.74455;23.10516;22.94867;18.8285;21.56462;22.54384;23.74332;23.74332;19.52105;19.22517;18.2631;21.13324;22.04816;23.49318;27.66672;26.41539;28.54297;19.8733;23.35778;23.47512;23.12007;26.50766;26.50766;33.24993;31.74833;34.30142;23.59867;28.07919;19.44892;22.17355;23.82424;30.26544;26.91564;30.24498;23.0894;26.65812;32.34863;32.34863;36.34384;28.55655;23.58994;28.58039;27.84449;28.63478;45.41228;34.31772;28.05863;34.41159;34.41159;54.5446;55.29815;53.52879;54.7428;65.45286;71.35813;68.34159;64.89064;58.77143;56.26575;50.37077;46.11099;44.43896;44.01437;45.30373;47.74852;44.44543;42.27599;41.83099;42.40215;43.43674;43.48836;42.94573;44.85726;50.61507;47.8769;42.83493;42.81855;71.94738;52.8014;66.10849;66.10849;63.98525;65.74122;65.74122;78.59329;78.59329;78.59329;82.05977;82.05977;82.05977;77.91863;70.44726;70.44726;67.2696;67.2696;55.08389;55.08389;53.07745;53.07745;57.04892;57.04892;53.08522;49.9479;50.63329;51.87479;51.28557;60.60726;86.38672;23.41735 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;9;10;15;8;9;10;9;12;5;10;9;8;9;11;10;7;9;6;9;6;9;7;15;6;13;9;9;6;8;9;8;9;9;12;7;7;29;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;8;9;8;11;4;9;8;7;8;10;9;6;8;5;8;5;8;6;14;5;12;9;8;5;7;8;7;8;8;11;6;6;29;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;8;9;8;11;4;9;8;7;8;10;9;6;8;5;8;5;8;6;14;5;12;9;8;5;7;8;7;8;8;11;6;6;29;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7JR6_A:THR.8-.;7JR6_A:TYR.9-.;7JR6_A:PHE.10-.;7JR6_A:MET.12-.;7JR6_A:ARG.13-.;7JR6_A:GLY.14-.;7JR6_A:ARG.15-.;7JR6_A:ALA.16-.;7JR6_A:ILE.18-.;7JR6_A:ILE.19-.;7JR6_A:ILE.35-.;7JR6_A:GLN.37-.;7JR6_A:TRP.40-.;7JR6_A:PRO.41-.;7JR6_A:ILE.43-.;7JR6_A:LYS.44-.;7JR6_A:LEU.47-.;7JR6_A:PHE.49-.;7JR6_A:GLY.50-.;7JR6_A:LYS.51-.;7JR6_A:ILE.52-.;7JR6_A:PRO.53-.;7JR6_A:ILE.54-.;7JR6_A:HIS.63-.;7JR6_A:GLN.64-.;7JR6_A:SER.65-.;7JR6_A:LEU.66-.;7JR6_A:ALA.67-.;7JR6_A:ILE.68-.;7JR6_A:ALA.69-.;7JR6_A:ASP.97-.;7JR6_A:SER.101-.;7JR6_A:TRP.105-.;7JR6_A:ALA.106-.;7JR6_A:TYR.153-.;7JR6_A:LEU.200-.;7JR6_B:ASP.90-.;7JR6_B:ALA.91-.;7JR6_B:VAL.93-.;7JR6_B:ASP.94-.;7JR6_B:THR.95-.;7JR6_B:ASP.97-.;7JR6_B:ASP.98-.;7JR6_B:PHE.99-.;7JR6_B:SER.101-.;7JR6_B:CYS.102-.;7JR6_D:VH4..-.;7JR6_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 30.36243;29.70212;28.05049;27.61639;27.63144;31.24128;32.09906;36.06799;40.77576;34.87309;38.1386;40.27822;39.05374;39.02705;42.02618;44.47979;47.39962;48.85388;51.27551;45.3097;36.18562;36.18562;35.39325;37.28904;37.28904;38.56873;38.56873;41.59841;45.51703;46.58316;46.58316;50.48127;53.12646;56.63025;56.63025 30.362430572509766;29.702119827270508;28.05048942565918;27.616390228271484;27.631441116333008;31.241281509399414;32.09906005859375;36.0679931640625;40.77576446533203;34.87308883666992;38.13859558105469;40.27821731567383;39.05373764038086;39.02705001831055;42.026180267333984;44.479793548583984;47.39961624145508;48.853878021240234;51.2755126953125;45.30970001220703;36.18561935424805;36.18561935424805;35.393245697021484;37.289039611816406;37.289039611816406;38.56873321533203;38.56873321533203;41.598411560058594;45.51702880859375;46.583160400390625;46.583160400390625;50.48126983642578;53.126461029052734;56.630245208740234;56.630245208740234 22.92296028137207;22.74625587463379;21.795570373535156;21.220741271972656;21.65968132019043;26.044700622558594;26.79745101928711;30.367298126220703;35.71152305603027;33.27853775024414;38.58219909667969;39.360050201416016;37.289039611816406;38.56873321533203;36.67286682128906;43.950069427490234;44.338497161865234;43.950069427490234;44.304012298583984;42.169349670410156;21.330718994140625;23.74332046508789;21.664270401000977;28.12472915649414;28.058917999267578;25.514739990234375;25.514739990234375;29.98066520690918;39.65933609008789;41.639089584350586;36.66714859008789;38.17491149902344;44.438961029052734;46.13464546203613;43.62609100341797 False 35.0 20.0 0.0 0.4027955532073974 2.3112308979034424 1.88 0.22 0.18 1.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 66.5 1.25 7024.0 0.8378148116156358 35.92812654156587 32.70827865600586 1.88 1.88 1.25 7JR6 True 0.04 False True 7JR6_GSH_C 7jr6 2020-08-11 dimeric X-RAY DIFFRACTION Isomerase, Transferase/Inhibitor 8.5 1.88 7jr6__1__1.A__1.C_1.D 7jr6 1 holo 59 27 1.A A 1 200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D A;A 2;3 7jr6__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 63.80659999999999;3.3352000000000004;79.7132 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 25 18 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K;1.D;1.L A;A;B 6;3;6 1.A_44_43;1.A_51_50;1.A_66_65;1.A_52_51;1.A_97_96;1.A_64_63;1.A_40_39;1.A_65_64;1.A_15_14 1.A_9_8;1.A_10_9;1.A_12_11;1.A_14_13;1.A_15_14;1.A_37_36;1.A_40_39;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_97_96;1.A_101_100;1.A_105_104;1.A_106_105;1.B_94_93;1.B_95_94;1.B_98_97 15.0 2.48 12.0 1.36 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['107.36', '109.18'] ['53.23', '53.01'] ['0.03', '0.02'] ['1.64', '1.60'] ['-2.54', '179.25'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.62', '-2.15', '5.59'] ['1.46', '1.19', '1.45'] ['CG1,CD1,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['471', '85', '34'] ['115.83', '109.76', '114.19'] ['1.73', '2.06', '1.12'] ['0.25', '0.75', '0.37'] ['2.69', '-2.01', '-2.43'] ['120.50', '105.62', '111.46'] Pass GSH -1059714 97 7JR6__H__GSH 0.855 0.17 53.57 1.0 20.0 1.0 B 201.0 H 2.0 . True 0.148;0.116;0.118;0.117;0.114;0.098;0.097;0.132;0.1;0.096;0.077;0.063;0.139;0.091;0.062;0.138;0.119;0.095;0.079;0.073;0.192;0.193;0.157;0.141;0.225;0.124;0.149;0.085;0.092;0.146;0.089;0.085;0.094;0.065;0.111;0.149;0.156;0.121;0.127;0.134;0.095;0.095;0.084;0.106;0.101;0.156;0.124 0.464;0.285;0.218;-0.03;0.166;-0.333;-0.349;0.624;-0.163;0.093;-0.558;-0.915;0.787;-0.35;-1.077;0.641;-0.195;-0.143;-0.753;-0.89;1.826;1.002;1.436;0.669;2.58;-0.322;0.823;-0.466;-0.18;-0.001;-0.525;-0.38;-0.411;-0.784;-0.272;0.715;0.98;0.387;0.342;0.241;-0.253;-0.118;-0.367;0.071;-0.251;nan;nan 0.968;0.976;0.977;0.988;0.948;0.982;0.967;0.913;0.969;0.898;0.959;0.972;0.932;0.942;0.962;0.987;0.951;0.973;0.985;0.978;0.928;0.922;0.872;0.908;0.865;0.934;0.886;0.932;0.941;0.949;0.955;0.95;0.942;0.983;0.978;0.979;0.978;0.982;0.97;0.97;0.961;0.929;0.959;0.984;0.951;0.994;0.885 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;8;9;8;9;9;12;7;7;8;13;12;9;12;5;12;6;9;9;9;10;15;8;9;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;9;1;29 8;5;7;8;7;8;8;11;6;6;7;12;11;8;11;4;11;5;8;8;8;5;14;7;8;7;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1;29 8;5;7;8;7;8;8;11;6;6;7;12;11;8;11;4;11;5;8;8;8;5;14;7;8;7;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1;29 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7JR6_A:ASP.90-.;7JR6_A:ALA.91-.;7JR6_A:VAL.93-.;7JR6_A:ASP.94-.;7JR6_A:THR.95-.;7JR6_A:ASP.97-.;7JR6_A:ASP.98-.;7JR6_A:PHE.99-.;7JR6_A:SER.101-.;7JR6_A:CYS.102-.;7JR6_B:THR.8-.;7JR6_B:TYR.9-.;7JR6_B:PHE.10-.;7JR6_B:MET.12-.;7JR6_B:ARG.13-.;7JR6_B:GLY.14-.;7JR6_B:ARG.15-.;7JR6_B:ALA.16-.;7JR6_B:ILE.18-.;7JR6_B:ILE.19-.;7JR6_B:ILE.35-.;7JR6_B:GLN.37-.;7JR6_B:TRP.40-.;7JR6_B:PRO.41-.;7JR6_B:ILE.43-.;7JR6_B:LYS.44-.;7JR6_B:LEU.47-.;7JR6_B:PHE.49-.;7JR6_B:GLY.50-.;7JR6_B:LYS.51-.;7JR6_B:ILE.52-.;7JR6_B:PRO.53-.;7JR6_B:ILE.54-.;7JR6_B:HIS.63-.;7JR6_B:GLN.64-.;7JR6_B:SER.65-.;7JR6_B:LEU.66-.;7JR6_B:ALA.67-.;7JR6_B:ILE.68-.;7JR6_B:ASP.97-.;7JR6_B:SER.101-.;7JR6_B:TRP.105-.;7JR6_B:ALA.106-.;7JR6_B:TYR.153-.;7JR6_B:LEU.200-.;7JR6_E:MG..-.;7JR6_I:VH4..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 35.0 20.0 0.0 False 45.48578;46.24892;45.70862;45.21508;45.83961;48.3205;49.42522;51.70005;52.41866;53.07345;55.40809;56.85238;56.08928;56.39703;55.18489;59.31238;60.97851;64.30688;61.7237;61.70265;54.33364;54.33364;55.24941;57.7353;57.7353;59.06097;59.06097;63.43884;66.24041;67.42714;67.42714;65.97258;70.92556;72.92491;72.92491 45.48578643798828;46.24892044067383;45.7086181640625;45.21508026123047;45.83960723876953;48.320499420166016;49.42522048950195;51.700050354003906;52.41865921020508;53.073448181152344;55.4080924987793;56.852378845214844;56.08927917480469;56.397029876708984;55.18489456176758;59.3123779296875;60.978511810302734;64.30687713623047;61.72370147705078;61.7026481628418;54.33363342285156;54.33363342285156;55.249412536621094;57.73530197143555;57.73530197143555;59.060970306396484;59.060970306396484;63.438838958740234;66.24040222167969;67.42713928222656;67.42713928222656;65.97257995605469;70.9255599975586;72.9249038696289;72.9249038696289 25.372295379638672;26.956185340881348;26.95615005493164;26.182720184326172;28.0330810546875;31.68521499633789;36.29304885864258;39.92197036743164;43.9665641784668;42.65258979797363;45.868160247802734;51.39010429382324;51.490638732910156;45.571760177612305;41.2827091217041;52.809730529785156;57.24383735656738;57.90263557434082;56.624704360961914;60.45003128051758;24.18844985961914;26.013998985290527;27.14845371246338;32.39728546142578;33.07478332519531;36.251861572265625;35.27907943725586;39.55720901489258;46.06344985961914;45.194740295410156;46.96792221069336;40.657711029052734;51.821407318115234;58.94441223144531;58.34165954589844 False 35.0 20.0 0.0 0.400336742401123 2.3112308979034424 1.88 0.22 0.18 1.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 66.5 1.25 7024.0 0.8378148116156358 35.92812654156587 32.70827865600586 1.88 1.88 1.25 7JR6 True 0.04 False True 7JR6_GSH_H 7jr6 2020-08-11 dimeric X-RAY DIFFRACTION Isomerase, Transferase/Inhibitor 8.5 1.88 7jr6__1__1.A_1.B__1.H_1.I 7jr6 1 holo 59 23 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.I B;B 2;3 7jr6__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 46.771499999999996;-0.016550000000000065;92.54610000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 25 18 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_94_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_94_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 200;200 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K;1.I;1.L A;B;B 6;3;6 1.B_52_51;1.B_40_39;1.B_66_65;1.B_65_64;1.B_51_50;1.B_15_14;1.B_64_63;1.A_98_97;1.A_94_93 1.A_94_93;1.A_95_94;1.A_98_97;1.B_9_8;1.B_10_9;1.B_12_11;1.B_14_13;1.B_15_14;1.B_16_15;1.B_40_39;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_68_67;1.B_97_96;1.B_101_100;1.B_105_104;1.B_106_105;1.B_153_152 15.0 2.47 12.0 1.5 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['95.22', '96.81'] ['52.75', '52.56'] ['0.02', '0.16'] ['4.02', '4.62'] ['-14.95', '166.64'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.01'] ['-2.06', '5.18', '5.93'] ['1.19', '1.45', '1.46'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.02', '0.89'] ['2.27', '-3.55'] ['119.77', '110.20'] Pass GSH -1063869 52 3PR8__F__GSH 0.909 0.154 32.48 1.0 20.0 1.0 B 300.0 F 2.0 . True 0.095;0.085;0.078;0.065;0.097;0.13;0.073;0.096;0.083;0.12;0.071;0.053;0.052;0.1;0.135;0.066;0.094;0.059;0.099;0.078;0.094;0.102;0.102;0.11;0.128;0.143;0.119;0.095;0.148;0.142;0.139;0.107;0.167;0.131;0.08;0.117;0.085;0.063 -0.127;-0.466;-0.671;-0.79;-0.293;0.622;-0.686;-0.31;nan;0.262;-0.791;-1.144;-0.895;-0.037;0.101;-0.772;-0.582;-0.77;-0.686;-0.671;-0.212;-0.138;-0.127;-0.442;0.44;0.608;0.24;-0.388;0.801;0.01;0.6;-0.484;1.226;-0.009;-0.525;nan;-0.609;-0.977 0.995;0.986;0.967;0.982;0.99;0.983;0.977;0.978;0.994;0.979;0.966;0.978;0.97;0.96;0.932;0.982;0.967;0.981;0.957;0.969;0.966;0.979;0.988;0.971;0.972;0.97;0.964;0.979;0.988;0.979;0.968;0.984;0.976;0.978;0.957;0.982;0.973;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.99;15.14;15.98;15.93;15.79;16.25;16.74;16.02;17.38;16.67;16.62;16.41;17.92;17.7;17.21;15.75;16.44;15.88;17.2;16.87;18.39;18.57;14.66;14.45;14.26;13.05;15.53;14.11;13.43;13.78;13.69;14.72;12.26;13.75;15.35;13.02;13.7;13.39;13.36;12.96;13.5;14.25;14.17;13.93;14.15;15.19;16.53;13.97;13.51;12.97;13.82;12.72;13.77;13.57;15.52;15.11;15.31;15.11;17.05;17.27;13.27;14.32;13.86;14.29;13.82;13.95;15.38;14.02;14.34;14.48;14.31;13.53;14.56;13.41;14.5;13.55;13.67;14.08;14.11;13.76;14.82;15.04;14.32;16.37;17.0;17.34;17.97;16.31;17.16;19.31;18.33;21.77;18.83;17.95;17.29;17.71;19.39;19.39;17.95;17.31;17.6;17.65;18.8;17.41;18.55;17.69;20.0;22.78;24.77;24.0;26.52;28.77;30.5;29.98;31.78;34.16;34.82;35.21;34.21;36.16;37.96;41.01;37.87;21.15;20.92;19.81;19.18;21.22;21.38;17.73;17.75;18.78;19.24;17.83;17.08;18.33;20.69;23.3;22.09;22.01;19.12;20.12;20.91;22.36;20.87;20.62;20.3;20.79;20.7;23.48;21.3;25.12;26.5;18.77;18.6;17.52;17.44;20.02;20.08;19.34;15.99;15.85;16.02;16.1;15.25;17.69;16.53;16.45;16.61;16.43;15.09;17.93;19.48;21.17;16.91;17.25;16.93;18.85;17.3;17.89;17.3;16.27;16.0;15.18;16.54;17.33;18.99;19.76;18.84;16.04;16.12;14.57;15.21;17.15;21.42;15.59;14.64;14.5;14.92;15.46;14.92;16.56;13.95;14.27;13.43;14.5;14.27;15.49;16.26;12.95;13.26;13.25;13.59;13.81;12.11;13.27;12.75;12.49;14.14;13.74;14.08;13.86;15.77;18.0;14.92;12.18;13.47;12.97;12.82;13.44;14.29;18.41;20.47;20.49;12.59;13.31;13.02;14.1;13.58;20.16;25.91;20.92;11.92;12.77;14.18;14.44;11.86;13.33;15.87;14.94;17.04;14.15;14.57;14.23;13.77;14.46;14.69;16.95;16.73;14.66;15.11;14.64;13.27;14.96;17.0;16.9;15.9;17.97;17.16;16.7;17.24;17.58;18.71;18.72;17.61;15.82;15.94;18.76;16.55;16.84;16.96;17.1;13.37;13.37;13.89;14.61;14.04;13.69;19.3;13.66;18.54;17.28;17.02;16.38;17.42;18.44;18.38;21.39;17.37;19.48;19.77;20.15;19.72;21.39;22.57;23.38;24.89;23.39;23.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;12;8;7;9;13;13;9;9;8;12;13;5;5;10;7;12;5;10;8;8;8;7;10;8;7;8;9;9;10;9;10;9;12;13;9;9;12 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PR8_B:GLY.7-.;3PR8_B:PHE.8-.;3PR8_B:VAL.10-.;3PR8_B:SER.11-.;3PR8_B:ASN.12-.;3PR8_B:TYR.13-.;3PR8_B:TYR.14-.;3PR8_B:ASN.15-.;3PR8_B:MSE.16-.;3PR8_B:VAL.17-.;3PR8_B:PHE.33-.;3PR8_B:TYR.34-.;3PR8_B:GLY.35-.;3PR8_B:GLY.36-.;3PR8_B:GLN.37-.;3PR8_B:SER.45-.;3PR8_B:ARG.47-.;3PR8_B:GLY.48-.;3PR8_B:LYS.49-.;3PR8_B:VAL.50-.;3PR8_B:PRO.51-.;3PR8_B:VAL.52-.;3PR8_B:SER.61-.;3PR8_B:GLU.62-.;3PR8_B:THR.63-.;3PR8_B:SER.64-.;3PR8_B:VAL.65-.;3PR8_B:ILE.66-.;3PR8_B:LEU.94-.;3PR8_B:GLU.98-.;3PR8_B:LEU.99-.;3PR8_B:GLU.102-.;3PR8_B:LEU.103-.;3PR8_B:ARG.106-.;3PR8_B:TYR.109-.;3PR8_B:MSE.158-.;3PR8_B:LEU.165-.;3PR8_B:PHE.212-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 29.46;27.58;27.43;26.26;23.6;28.33;25.57;27.29;23.13;28.34;31.46;34.85;32.79;29.51;30.64;39.14;43.62;46.04;47.45;47.12 29.459999084472656;27.579999923706055;27.43000030517578;26.260000228881836;23.600000381469727;28.329999923706055;25.56999969482422;27.290000915527344;23.130001068115234;28.34000015258789;31.459999084472656;34.849998474121094;32.790000915527344;29.510000228881836;30.64000129699707;39.13999938964844;43.619998931884766;46.040000915527344;47.45000076293945;47.119998931884766 17.299999237060547;17.329999923706055;17.040000915527344;16.630000114440918;16.920000076293945;17.3149995803833;17.440000534057617;17.440000534057617;18.84000015258789;17.21000099182129;17.605000495910645;20.0;20.0;17.3799991607666;16.790000915527344;20.460000038146973;20.889999389648438;22.95500087738037;22.56999969482422;23.389999389648438 False 20.0 20.0 0.0 0.2152087688446045 1.0697848796844482 1.8 0.2025 0.1712 2.53 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.45 2.26 7696.0 1.23492893838193 22.15048343401933 19.95499897003174 1.8 1.8 ? 3PR8 True 0.0313 False True 3PR8_GSH_F 3pr8 2010-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.8 3pr8__1__1.B__1.F 3pr8 1 artifact 28 12 1.B B 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.F B 2 3pr8__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 42.1412;7.6045;-2.3111 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 28 12 1.B_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_13_type:hydrophobic_contacts;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.K;2.J B;A 4;4 1.B_36_34;1.B_50_48;1.B_63_61;1.B_13_11;1.B_62_60;1.B_49_47 1.B_8_6;1.B_10_8;1.B_11_9;1.B_12_10;1.B_13_11;1.B_14_12;1.B_34_32;1.B_35_33;1.B_36_34;1.B_37_35;1.B_47_45;1.B_48_46;1.B_49_47;1.B_50_48;1.B_51_49;1.B_61_59;1.B_62_60;1.B_63_61;1.B_64_62;1.B_66_64;1.B_98_96;1.B_102_100;1.B_103_101;1.B_106_104;1.B_158_156;2.A_95_93;2.A_99_97;2.A_100_98 15.0 3.13 18.0 1.51 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.83', '8.45'] ['1.43', '1.40'] ['O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '639', '29', '34', '303'] ['122.14', '113.38', '113.84', '114.19', '112.74'] ['3.53', '3.41', '2.33', '1.12', '3.47'] ['0.02', '0.12', '0.92', '1.76', '0.40'] ['-2.04', '2.18', '-2.15', '-4.33', '2.42'] ['114.95', '120.81', '108.82', '109.33', '121.13'] ['HG12', 'N1'] ['1.91', '2.51'] ['0.52', '0.43'] ['9', '29'] Pass GSH -1063871 54 3PR8__E__GSH 0.898 0.139 33.36 1.0 20.0 1.0 A 300.0 E 2.0 . True 0.072;0.075;0.085;0.049;0.108;0.105;0.094;0.101;0.097;0.1;0.07;0.058;0.079;0.075;0.112;0.065;0.101;0.06;0.117;0.094;0.112;0.08;0.123;0.123;0.141;0.119;0.095;0.106;0.129;0.122;0.115;0.153;0.098;0.076;0.116;0.091;0.085 -0.537;-0.698;-0.516;-1.077;-0.111;0.048;-0.204;-0.227;nan;-0.182;-0.814;-1.03;-0.412;-0.484;-0.256;-0.79;-0.474;-0.752;-0.424;-0.316;0.125;-0.627;0.249;-0.258;0.695;0.177;-0.293;-0.137;0.376;-0.273;-0.371;0.913;-0.52;-0.617;nan;-0.474;-0.466 0.961;0.981;0.965;0.984;0.969;0.966;0.972;0.972;0.988;0.983;0.969;0.974;0.948;0.969;0.924;0.973;0.957;0.963;0.96;0.961;0.963;0.978;0.974;0.964;0.974;0.985;0.974;0.972;0.98;0.977;0.98;0.963;0.977;0.972;0.986;0.975;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.77;16.4;17.14;16.55;17.2;17.29;17.96;17.2;17.84;17.86;17.8;16.84;18.98;17.63;19.11;17.32;17.99;18.24;18.51;18.65;20.95;20.13;16.89;16.03;15.85;13.64;15.91;15.41;15.4;15.36;14.89;14.96;15.2;16.36;16.36;17.87;14.96;14.67;15.41;15.54;14.96;14.76;15.72;16.83;15.37;15.2;16.7;15.83;14.79;14.8;14.81;14.64;15.78;16.05;18.45;19.36;16.91;19.45;19.36;21.05;14.38;14.98;15.32;16.4;15.17;15.94;16.58;17.27;15.44;15.37;15.31;15.29;15.43;15.23;18.66;17.14;15.17;15.28;15.12;15.31;14.61;15.51;15.83;19.56;19.99;19.24;19.09;20.16;21.73;23.73;22.56;26.02;24.46;23.42;18.36;19.36;20.31;19.64;18.57;17.89;15.43;19.25;18.27;16.8;17.87;19.96;21.28;22.83;24.64;24.61;25.39;27.09;28.1;26.93;29.25;30.89;31.96;32.44;30.9;31.99;31.53;32.56;31.58;20.41;19.85;19.51;18.67;20.43;21.0;16.9;17.06;17.58;19.69;16.0;15.71;16.8;19.04;20.71;22.84;19.59;17.6;18.85;19.95;20.33;19.29;20.19;19.85;20.21;20.45;22.55;19.84;22.55;22.5;19.51;18.77;17.34;18.15;20.19;21.56;20.69;16.6;16.58;15.74;15.2;16.64;17.02;16.36;15.58;16.35;16.62;16.26;16.82;19.62;19.24;16.39;16.45;16.88;18.0;16.88;17.79;17.49;17.06;17.08;15.51;17.35;19.14;21.37;21.45;17.97;16.76;17.07;15.68;15.58;17.08;22.49;17.64;15.65;16.16;15.94;14.74;17.2;19.6;15.09;15.43;14.92;16.13;15.06;16.98;16.08;14.43;15.33;15.41;14.74;15.71;16.07;15.8;14.85;12.98;13.98;13.87;14.13;13.42;17.2;18.52;18.88;13.49;13.49;13.27;13.86;14.19;14.58;20.36;19.48;19.89;13.87;14.55;15.36;14.27;15.23;14.4;16.1;15.39;16.93;14.94;14.75;14.59;15.2;15.41;16.27;18.99;17.57;15.36;15.8;16.93;16.52;15.26;16.77;19.36;17.75;18.71;16.5;15.51;20.01;20.56;22.17;23.19;20.75;19.1;16.96;18.29;17.2;18.24;18.71;18.88;15.18;14.49;15.0;14.01;14.81;16.54;21.33;18.05;19.21;19.77;19.12;19.67;19.47;21.93;20.06;23.16;19.48;21.18;21.97;23.26;20.88;21.58;22.98;25.16;23.84;25.72;23.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A 5;12;8;7;9;13;13;9;9;8;12;13;5;5;10;7;12;5;10;8;8;8;7;10;8;7;8;9;9;10;10;9;12;13;9;9;12 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;9;8;11;12;8;8;11 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;9;8;11;12;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PR8_A:GLY.7-.;3PR8_A:PHE.8-.;3PR8_A:VAL.10-.;3PR8_A:SER.11-.;3PR8_A:ASN.12-.;3PR8_A:TYR.13-.;3PR8_A:TYR.14-.;3PR8_A:ASN.15-.;3PR8_A:MSE.16-.;3PR8_A:VAL.17-.;3PR8_A:PHE.33-.;3PR8_A:TYR.34-.;3PR8_A:GLY.35-.;3PR8_A:GLY.36-.;3PR8_A:GLN.37-.;3PR8_A:SER.45-.;3PR8_A:ARG.47-.;3PR8_A:GLY.48-.;3PR8_A:LYS.49-.;3PR8_A:VAL.50-.;3PR8_A:PRO.51-.;3PR8_A:VAL.52-.;3PR8_A:SER.61-.;3PR8_A:GLU.62-.;3PR8_A:THR.63-.;3PR8_A:SER.64-.;3PR8_A:VAL.65-.;3PR8_A:ILE.66-.;3PR8_A:LEU.94-.;3PR8_A:GLU.98-.;3PR8_A:GLU.102-.;3PR8_A:LEU.103-.;3PR8_A:ARG.106-.;3PR8_A:TYR.109-.;3PR8_A:MSE.158-.;3PR8_A:LEU.165-.;3PR8_A:PHE.212-. 0.0 0.0 1.0 0.0 0.0 False True E . 2.0 20.0 20.0 0.0 False 31.91;28.59;28.13;21.48;25.65;30.28;28.4;27.46;24.33;28.83;32.45;35.37;33.25;31.39;33.58;39.35;43.92;46.05;48.5;48.23 31.90999984741211;28.59000015258789;28.130001068115234;21.479999542236328;25.649999618530273;30.280000686645508;28.399999618530273;27.459999084472656;24.329999923706055;28.829999923706055;32.45000076293945;35.369998931884766;33.25;31.389999389648438;33.58000183105469;39.349998474121094;43.92000198364258;46.04999923706055;48.5;48.22999954223633 18.09999942779541;18.09999942779541;17.489999771118164;17.17000102996826;17.200000762939453;18.520000457763672;17.969999313354492;18.239999771118164;19.510000228881836;17.834999084472656;18.520000457763672;19.84000015258789;20.06999969482422;18.240001678466797;17.774999618530273;20.329999923706055;20.56999969482422;22.829999923706055;22.84000015258789;21.890000343322754 False 20.0 20.0 0.0 0.2178072929382324 1.0697848796844482 1.8 0.2025 0.1712 2.53 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.45 2.26 7696.0 1.23492893838193 22.15048343401933 19.95499897003174 1.8 1.8 ? 3PR8 True 0.0313 False False 3PR8_GSH_E 3pr8 2010-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.8 3pr8__1__1.B_2.A__2.E 3pr8 1 artifact 27 13 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 2.E A 2 3pr8__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 39.87910000000001;-7.4399;-18.937350000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 27 13 2.A_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_98_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_98_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_13_type:hydrophobic_contacts;2.A_49_type:hydrophobic_contacts;2.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_100_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_95_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.B;2.A B;A 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.K;2.J B;A 4;4 2.A_49_47;2.A_50_48;2.A_63_61;2.A_62_60;2.A_13_11;2.A_98_96;1.B_95_93;1.B_100_98 1.B_95_93;1.B_99_97;1.B_100_98;2.A_8_6;2.A_10_8;2.A_11_9;2.A_12_10;2.A_13_11;2.A_14_12;2.A_34_32;2.A_35_33;2.A_36_34;2.A_37_35;2.A_47_45;2.A_48_46;2.A_49_47;2.A_50_48;2.A_51_49;2.A_61_59;2.A_62_60;2.A_63_61;2.A_64_62;2.A_98_96;2.A_102_100;2.A_103_101;2.A_106_104;2.A_158_156 15.0 2.97 18.0 1.16 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.10'] ['35.19'] ['1.28'] ['3.00'] ['154.31'] ['O11,C1', 'OE1,CD1', 'O2,C2'] ['7201', '10000', '10000'] ['1.22', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.27', '8.95', '7.99'] ['1.29', '1.41', '1.39'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.53', '0.03'] ['-3.23', '2.54'] ['110.56', '121.56'] ['HG13'] ['2.57'] ['0.40'] ['35'] Fail GSH -1063872 55 3PR8__H__GSH 0.909 0.149 32.35 1.0 20.0 1.0 C 300.0 H 2.0 . True 0.074;0.072;0.073;0.09;0.093;0.114;0.092;0.094;0.093;0.073;0.061;0.061;0.058;0.074;0.105;0.114;0.073;0.071;0.092;0.08;0.1;0.07;0.09;0.066;0.109;0.091;0.123;0.137;0.098;0.096;0.15;0.119;0.144;0.092;0.127;0.096;0.07;0.097;0.092;0.062;0.16;0.16;0.119;0.15;0.133 -0.502;-0.768;-0.782;-0.342;-0.359;0.255;-0.25;-0.343;nan;-0.782;-1.023;-0.961;-0.787;-0.502;-0.365;0.244;-0.877;-0.683;-0.613;-0.395;-0.671;-0.849;-0.287;-0.938;-0.002;-0.71;0.342;0.5;-0.227;-0.365;0.846;-0.315;0.711;-0.696;0.331;-0.551;-0.755;nan;-0.452;-1.0;1.096;0.202;-0.315;0.846;0.69 0.97;0.981;0.972;0.974;0.983;0.982;0.967;0.975;0.988;0.977;0.976;0.971;0.973;0.942;0.928;0.942;0.947;0.983;0.956;0.96;0.944;0.971;0.972;0.978;0.984;0.961;0.983;0.986;0.972;0.977;0.976;0.951;0.979;0.985;0.973;0.962;0.973;0.99;0.973;0.972;0.894;0.963;0.97;0.978;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.95;14.74;14.71;15.75;14.28;14.38;15.6;15.34;15.38;15.29;14.65;15.04;16.39;15.26;16.32;14.98;15.87;16.5;16.94;15.77;17.93;16.86;15.88;15.05;14.65;13.35;15.64;15.09;14.58;14.19;13.26;14.08;14.03;15.01;15.76;16.14;13.57;12.99;13.36;13.62;13.37;12.85;14.78;13.84;14.35;14.3;15.37;14.48;13.28;12.67;13.06;12.51;13.14;13.15;14.3;15.6;14.75;15.54;15.89;18.42;12.53;13.0;13.28;13.75;13.63;12.86;14.36;15.49;12.77;13.24;13.12;12.7;13.05;14.52;16.7;15.96;12.3;12.98;14.37;14.04;13.46;13.35;13.68;15.37;16.37;16.85;16.71;16.23;17.91;20.55;19.48;23.01;22.85;21.95;16.74;17.66;19.3;18.62;17.09;16.08;14.03;17.31;16.3;17.1;17.4;17.25;20.17;22.53;24.38;24.28;25.34;27.12;28.75;27.91;29.49;31.31;32.17;32.59;31.3;32.16;33.37;32.81;33.01;33.23;33.79;34.85;34.93;34.33;26.36;25.58;25.69;24.82;24.84;24.97;24.32;22.58;20.03;20.03;18.91;18.27;19.87;21.52;18.26;18.55;19.21;19.4;19.2;18.27;18.13;20.28;24.03;23.16;24.13;18.39;18.75;19.57;20.56;19.85;20.07;19.65;19.52;20.17;21.93;21.3;23.04;23.18;19.62;18.58;18.02;18.46;20.13;21.42;20.15;16.15;16.42;16.15;15.85;15.64;15.76;16.58;15.06;16.82;16.25;16.75;16.97;18.9;20.44;16.55;16.24;16.08;16.87;15.61;18.86;15.63;16.62;16.56;15.13;16.7;18.53;21.22;22.62;19.61;16.25;17.04;15.33;14.46;17.04;21.7;16.22;15.17;15.18;15.41;14.91;15.77;17.18;14.72;14.57;14.24;15.03;14.61;14.56;17.02;13.34;13.95;14.37;14.08;14.91;14.22;15.0;12.79;12.3;13.57;13.88;13.86;14.26;16.29;18.88;17.08;12.18;13.23;13.66;14.07;12.49;16.87;21.26;20.52;21.66;13.28;13.79;13.66;12.98;13.81;17.59;19.61;21.58;11.81;12.83;13.87;13.33;13.26;13.72;13.98;15.69;14.56;14.7;14.39;14.58;14.81;15.16;15.13;16.22;16.41;14.54;14.78;15.65;15.19;14.32;15.68;16.33;16.35;17.28;16.65;17.63;16.8;17.86;18.88;19.89;17.02;17.34;16.14;15.64;14.3;14.32;15.19;16.02;14.25;14.46;14.3;13.98;14.28;16.39;17.85;18.34;17.64;18.02;17.68;17.7;17.54;19.71;20.34;21.64;16.21;17.81;19.06;19.18;18.03;18.2;19.12;21.14;21.1;22.65;20.39;32.99;34.64;36.98;37.12;34.3;33.29;34.73;35.34;13.89;14.26;13.78;13.27;15.32;18.31;23.5;18.23;25.62;12.87;13.66;13.95;13.81;13.24;14.66;17.57;18.61;19.36;12.71;13.1;13.17;14.54;13.5;18.6;19.49;22.08;13.48;13.41;13.89;14.35;13.0;13.04;14.38;13.85;15.15;16.08;15.54;15.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;. 5;12;8;7;9;13;13;9;9;8;12;13;5;5;10;6;9;7;12;5;10;8;8;8;7;10;8;7;8;9;9;10;9;10;9;12;13;9;9;12;9;10;10;9;13 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;5;8;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11;8;9;9;8;12 4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;5;8;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11;8;9;9;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PR8_C:GLY.7-.;3PR8_C:PHE.8-.;3PR8_C:VAL.10-.;3PR8_C:SER.11-.;3PR8_C:ASN.12-.;3PR8_C:TYR.13-.;3PR8_C:TYR.14-.;3PR8_C:ASN.15-.;3PR8_C:MSE.16-.;3PR8_C:VAL.17-.;3PR8_C:PHE.33-.;3PR8_C:TYR.34-.;3PR8_C:GLY.35-.;3PR8_C:GLY.36-.;3PR8_C:GLN.37-.;3PR8_C:ALA.38-.;3PR8_C:LEU.42-.;3PR8_C:SER.45-.;3PR8_C:ARG.47-.;3PR8_C:GLY.48-.;3PR8_C:LYS.49-.;3PR8_C:VAL.50-.;3PR8_C:PRO.51-.;3PR8_C:VAL.52-.;3PR8_C:SER.61-.;3PR8_C:GLU.62-.;3PR8_C:THR.63-.;3PR8_C:SER.64-.;3PR8_C:VAL.65-.;3PR8_C:ILE.66-.;3PR8_C:LEU.94-.;3PR8_C:GLU.98-.;3PR8_C:LEU.99-.;3PR8_C:GLU.102-.;3PR8_C:LEU.103-.;3PR8_C:ARG.106-.;3PR8_C:TYR.109-.;3PR8_C:MSE.158-.;3PR8_C:LEU.165-.;3PR8_C:PHE.212-.;3PR8_C:ILE.216-.;3PR8_D:LYS.95-.;3PR8_D:GLU.96-.;3PR8_D:LEU.99-.;3PR8_D:TYR.100-. 0.0 0.0 1.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 28.46;26.77;27.76;22.07;25.19;27.72;25.35;27.56;26.1;29.45;31.28;34.16;31.23;29.18;29.41;38.62;43.47;46.47;48.03;48.71 28.459999084472656;26.770000457763672;27.760000228881836;22.06999969482422;25.190000534057617;27.720001220703125;25.349998474121094;27.559999465942383;26.100000381469727;29.44999885559082;31.280000686645508;34.15999984741211;31.23000144958496;29.18000030517578;29.40999984741211;38.619998931884766;43.470001220703125;46.470001220703125;48.029998779296875;48.709999084472656 18.100000381469727;18.289999961853027;17.18000030517578;17.040000915527344;16.869998931884766;18.364999771118164;18.18000030517578;17.825000762939453;19.489999771118164;16.84500026702881;18.020000457763672;19.545000076293945;19.59500026702881;16.579999923706055;15.880000114440918;20.149999618530273;20.47499942779541;23.170000076293945;23.605000495910645;22.230000495910645 False 20.0 20.0 0.0 0.2473630905151367 1.0697848796844482 1.8 0.2025 0.1712 2.53 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.45 2.26 7696.0 1.23492893838193 22.15048343401933 19.95499897003174 1.8 1.8 ? 3PR8 True 0.0313 False True 3PR8_GSH_H 3pr8 2010-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.8 3pr8__2__1.C_1.D__1.H 3pr8 2 artifact 27 15 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.H C 2 3pr8__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 53.73969999999999;40.13805000000001;24.79735 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 15 1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_98_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_98_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_13_type:hydrophobic_contacts;1.C_13_type:hydrophobic_contacts;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_100_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_95_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.L C 4 1.C_49_47;1.C_36_34;1.C_98_96;1.C_50_48;1.C_63_61;1.C_13_11;1.C_62_60;1.D_95_93;1.D_100_98 1.C_8_6;1.C_10_8;1.C_11_9;1.C_12_10;1.C_13_11;1.C_14_12;1.C_34_32;1.C_35_33;1.C_36_34;1.C_37_35;1.C_47_45;1.C_48_46;1.C_49_47;1.C_50_48;1.C_51_49;1.C_61_59;1.C_62_60;1.C_63_61;1.C_64_62;1.C_98_96;1.C_102_100;1.C_103_101;1.C_106_104;1.C_158_156;1.D_95_93;1.D_99_97;1.D_100_98 15.0 2.9 18.0 1.35 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['367', '3406', '3314'] ['64.93', '95.32', '96.37'] ['37.61', '52.75', '52.54'] ['1.39', '0.03', '0.06'] ['4.63', '4.08', '4.68'] ['156.98', '-14.85', '166.19'] ['O11,C1', 'OE1,CD1', 'O2,C2'] ['7201', '10000', '10000'] ['1.22', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['3.13', '8.54', '7.75'] ['1.31', '1.40', '1.38'] ['O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['3515', '366', '34', '303', '9832'] ['120.45', '116.54', '114.19', '112.74', '123.30'] ['2.10', '2.02', '1.12', '3.47', '2.49'] ['0.01', '0.01', '0.25', '0.10', '0.01'] ['-2.41', '2.22', '-2.98', '2.50', '-2.09'] ['115.39', '121.02', '110.84', '121.44', '118.09'] Pass GSH -1063873 56 3PR8__I__GSH 0.905 0.147 35.29 1.0 20.0 1.0 D 300.0 I 2.0 . True 0.136;0.099;0.144;0.12;0.093;0.079;0.085;0.098;0.113;0.141;0.083;0.076;0.084;0.08;0.07;0.062;0.053;0.111;0.15;0.136;0.094;0.066;0.079;0.071;0.11;0.097;0.103;0.092;0.097;0.089;0.131;0.138;0.123;0.08;0.176;0.161;0.15;0.132;0.162;0.123;0.087;0.098;0.097;0.064 -0.147;-0.597;0.711;0.392;-0.162;-0.606;-0.516;-0.199;-0.028;0.874;-0.456;-0.641;nan;-0.627;-0.814;-0.938;-0.877;0.159;0.334;0.692;-0.407;-0.772;-0.814;-0.555;-0.525;-0.249;-0.043;-0.36;-0.217;-0.739;0.499;0.518;0.329;-0.731;1.427;0.278;0.846;-0.131;1.114;-0.133;-0.365;nan;-0.34;-0.954 0.97;0.976;0.979;0.981;0.946;0.97;0.961;0.977;0.987;0.982;0.972;0.975;0.992;0.985;0.966;0.975;0.969;0.965;0.918;0.964;0.937;0.974;0.972;0.971;0.946;0.96;0.979;0.961;0.979;0.979;0.974;0.974;0.986;0.988;0.978;0.963;0.978;0.977;0.966;0.974;0.938;0.99;0.979;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.34;13.38;12.89;13.47;14.76;18.17;24.4;29.55;27.99;12.53;12.4;12.99;13.1;13.44;12.83;17.14;16.15;19.78;13.28;13.79;13.66;12.98;13.81;17.59;19.61;21.58;13.45;13.77;13.42;14.45;13.36;12.33;13.93;13.13;14.8;14.4;15.14;15.72;16.4;16.44;17.31;16.66;16.81;17.46;17.48;17.59;17.22;16.82;17.4;16.5;19.9;19.23;18.86;16.51;17.39;17.35;18.97;16.26;19.92;19.97;15.96;15.58;15.24;14.81;15.53;15.88;14.93;14.83;14.51;13.44;14.17;14.92;15.64;15.95;14.44;13.98;14.89;14.14;15.04;13.75;15.86;15.7;14.85;13.5;17.01;16.32;14.15;14.52;13.9;14.12;14.77;17.56;17.26;19.22;18.96;18.31;19.64;20.29;13.97;14.24;14.26;15.24;14.06;16.33;18.04;13.48;13.56;12.79;12.58;13.1;12.3;13.23;17.83;18.31;12.33;13.56;13.83;14.96;13.18;12.73;14.26;19.29;19.4;19.58;19.9;19.26;18.82;19.7;18.01;20.68;18.61;19.4;18.34;19.39;19.96;20.1;19.3;18.14;17.07;21.03;18.45;20.22;19.71;18.85;21.08;23.24;25.01;24.47;26.4;28.74;30.12;30.24;30.79;32.84;33.72;33.83;32.29;33.7;35.23;34.79;36.22;35.44;36.92;37.72;37.89;37.65;24.42;23.72;23.86;23.13;22.71;21.22;21.27;22.09;21.05;20.06;19.56;19.63;20.41;21.92;16.97;17.41;18.12;18.4;17.56;16.29;19.02;21.28;23.64;23.93;21.7;17.27;18.55;19.09;21.73;18.24;18.8;19.27;19.46;18.47;22.81;21.94;24.27;26.22;18.45;18.29;17.31;17.81;20.18;21.18;20.02;16.37;16.03;16.11;15.4;16.46;16.03;15.09;15.88;15.88;16.61;14.66;17.35;19.57;19.1;16.35;16.47;16.72;18.06;17.15;18.26;16.8;16.57;16.49;16.34;17.01;18.36;17.71;19.55;18.36;16.57;16.94;15.25;14.79;17.71;21.59;16.83;14.86;14.57;14.38;14.78;14.46;16.8;14.41;14.23;13.99;13.51;14.15;16.47;15.99;13.11;14.31;13.15;13.68;12.7;14.81;15.83;14.44;12.49;13.95;14.16;14.04;13.11;16.77;17.81;15.31;13.16;12.85;12.82;12.01;13.46;13.67;21.13;22.05;20.19;12.71;13.1;13.17;14.54;13.5;18.6;19.49;22.08;13.26;14.02;15.09;15.07;13.94;14.12;16.97;16.34;17.64;15.1;15.72;15.62;16.35;15.43;15.56;17.33;16.93;14.77;15.6;17.49;15.98;15.6;16.77;18.15;19.14;18.99;18.77;20.65;21.38;22.11;23.42;24.19;21.14;19.92;18.2;19.1;18.97;16.78;19.83;18.44;14.18;13.75;14.18;13.98;12.66;14.16;17.66;17.28;18.56;19.06;19.35;19.54;19.34;18.69;18.02;22.45;18.09;20.08;21.02;21.87;19.33;20.64;21.26;23.57;23.23;26.25;22.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;9;13;5;12;8;7;9;13;13;9;9;8;12;13;5;5;10;6;9;7;12;5;10;8;8;8;7;10;8;7;8;9;9;10;9;10;9;12;13;9;9;12 9;9;8;12;4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;5;8;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11 9;9;8;12;4;11;7;6;8;12;12;8;8;7;11;12;4;4;9;5;8;6;11;4;9;7;7;7;6;9;7;6;7;8;8;9;8;9;8;11;12;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PR8_C:LYS.95-.;3PR8_C:GLU.96-.;3PR8_C:LEU.99-.;3PR8_C:TYR.100-.;3PR8_D:GLY.7-.;3PR8_D:PHE.8-.;3PR8_D:VAL.10-.;3PR8_D:SER.11-.;3PR8_D:ASN.12-.;3PR8_D:TYR.13-.;3PR8_D:TYR.14-.;3PR8_D:ASN.15-.;3PR8_D:MSE.16-.;3PR8_D:VAL.17-.;3PR8_D:PHE.33-.;3PR8_D:TYR.34-.;3PR8_D:GLY.35-.;3PR8_D:GLY.36-.;3PR8_D:GLN.37-.;3PR8_D:ALA.38-.;3PR8_D:LEU.42-.;3PR8_D:SER.45-.;3PR8_D:ARG.47-.;3PR8_D:GLY.48-.;3PR8_D:LYS.49-.;3PR8_D:VAL.50-.;3PR8_D:PRO.51-.;3PR8_D:VAL.52-.;3PR8_D:SER.61-.;3PR8_D:GLU.62-.;3PR8_D:THR.63-.;3PR8_D:SER.64-.;3PR8_D:VAL.65-.;3PR8_D:ILE.66-.;3PR8_D:LEU.94-.;3PR8_D:GLU.98-.;3PR8_D:LEU.99-.;3PR8_D:GLU.102-.;3PR8_D:LEU.103-.;3PR8_D:ARG.106-.;3PR8_D:TYR.109-.;3PR8_D:MSE.158-.;3PR8_D:LEU.165-.;3PR8_D:PHE.212-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 30.77;28.2;27.99;26.32;21.12;29.36;28.92;28.99;27.24;30.45;35.1;39.53;38.2;34.19;31.68;43.82;48.52;50.95;52.31;52.18 30.770000457763672;28.200000762939453;27.989999771118164;26.31999969482422;21.1200008392334;29.35999870300293;28.920000076293945;28.989999771118164;27.240001678466797;30.44999885559082;35.099998474121094;39.529998779296875;38.20000076293945;34.189998626708984;31.68000030517578;43.81999969482422;48.52000045776367;50.95000076293945;52.30999755859375;52.18000030517578 17.65000057220459;18.059999465942383;17.56999969482422;16.969999313354492;17.309999465942383;18.195000648498535;18.049999237060547;18.149999618530273;18.989999771118164;18.195000648498535;18.78499984741211;19.53499984741211;19.399999618530273;18.26500129699707;17.479999542236328;20.140000343322754;21.079999923706055;23.785000801086426;22.809999465942383;23.93000030517578 False 20.0 20.0 0.0 0.2495663166046142 1.0697848796844482 1.8 0.2025 0.1712 2.53 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.45 2.26 7696.0 1.23492893838193 22.15048343401933 19.95499897003174 1.8 1.8 ? 3PR8 True 0.0313 False True 3PR8_GSH_I 3pr8 2010-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.8 3pr8__2__1.C_1.D__1.I 3pr8 2 artifact 28 13 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.I D 2 3pr8__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 53.68309999999999;24.9602;41.430899999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 28 13 1.D_62_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_36_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_13_type:hydrophobic_contacts;1.D_13_type:hydrophobic_contacts;1.D_49_type:hydrophobic_contacts;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_95_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.C;1.D C;D 1;1 229;229 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q88RE7 1.M D 4 1.D_36_34;1.D_13_11;1.D_63_61;1.D_49_47;1.D_62_60;1.D_50_48;1.C_95_93 1.C_95_93;1.C_99_97;1.C_100_98;1.D_8_6;1.D_10_8;1.D_11_9;1.D_12_10;1.D_13_11;1.D_14_12;1.D_34_32;1.D_35_33;1.D_36_34;1.D_37_35;1.D_47_45;1.D_48_46;1.D_49_47;1.D_50_48;1.D_51_49;1.D_61_59;1.D_62_60;1.D_63_61;1.D_64_62;1.D_66_64;1.D_98_96;1.D_102_100;1.D_103_101;1.D_106_104;1.D_158_156 15.0 2.95 18.0 1.28 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.62'] ['36.72'] ['0.40'] ['4.63'] ['155.99'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.69', '8.48'] ['1.40', '1.40'] ['O12,C1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '34', '303'] ['113.38', '114.19', '112.74'] ['3.41', '1.12', '3.47'] ['0.01', '0.22', '0.25'] ['2.34', '-2.96', '2.18'] ['121.35', '110.87', '120.30'] Pass GSH -1066984 33 4AL0__B__GSH 0.981 0.067 14.02 1.0 20.0 1.0 A 1153.0 B 2.0 . True 0.095;0.088;0.126;0.08;0.09;0.074;0.082;0.1;0.102;0.097;0.099;0.093;0.075;0.102;0.083;0.061;0.073;0.071;0.066 0.204;0.054;1.692;0.12;0.345;-0.083;-0.226;0.885;0.355;0.49;1.043;0.537;0.108;0.355;0.407;-0.214;0.187;0.068;-0.369 0.976;0.98;0.985;0.983;0.985;0.983;0.978;0.986;0.975;0.985;0.987;0.973;0.977;0.97;0.983;0.986;0.975;0.972;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.96;10.62;10.52;10.32;11.4;11.6;12.31;12.73;12.5;12.24;13.48;9.3;9.28;9.05;9.41;9.44;10.44;11.31;11.34;12.98;13.82;13.83;9.2;8.96;8.99;9.49;11.04;8.98;8.77;9.26;9.7;9.99;10.25;11.46;12.08;12.25;12.01;8.45;8.34;8.73;9.2;9.21;9.33;10.74;11.78;8.47;9.29;9.05;9.63;9.96;10.55;11.34;12.62;9.07;9.5;9.15;11.45;9.81;10.83;12.04;13.85;14.04;8.75;9.33;9.0;9.94;9.47;10.39;11.52;10.71;10.46;10.58;10.88;10.29;10.27;10.6;9.76;9.63;10.28;10.46;11.18;10.38;10.23;10.89;10.41;10.12;10.85;11.05;10.73;11.13;11.19;11.07;11.48;12.41;11.52;10.44;12.0;10.67;11.83;11.01;10.82;11.34;17.28;16.41;14.48;15.58;19.46;21.07;20.52;14.44;14.12;12.97;13.63;14.84;16.53;16.38;19.73;12.11;12.13;12.44;12.7;12.68;12.47;12.15;12.67;12.53;13.24;15.29;13.86;14.56;13.66;14.55;16.16;19.58;20.29;12.92;12.74;12.33;12.44;13.43;14.56;16.05;11.6;11.56;11.84;11.8;11.96;11.71;13.24;14.19;14.25;15.75;15.07;19.76;12.96;14.39;13.98;15.63;16.49;19.02;20.8;11.3;11.81;12.23;13.24;12.97;14.44;15.14;16.42;21.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;12;6;11;9;9;10;8;12;11;13;8;9;12;8;8;13;8;10 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AL0_A:ARG.67-.;4AL0_A:ARG.70-.;4AL0_A:ALA.71-.;4AL0_A:HIS.72-.;4AL0_A:ASN.74-.;4AL0_A:ASP.75-.;4AL0_A:GLU.77-.;4AL0_A:THR.78-.;4AL0_A:ARG.110-.;4AL0_A:HIS.113-.;4AL0_A:TYR.117-.;4AL0_A:PRO.124-.;4AL0_A:ILE.125-.;4AL0_A:ARG.126-.;4AL0_A:VAL.128-.;4AL0_A:THR.129-.;4AL0_A:TYR.130-.;4AL0_A:THR.131-.;4AL0_A:GLN.134-. 0.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.56;13.14;15.17;16.64;17.24;14.16;14.08;12.48;12.77;12.61;12.59;12.2;13.63;14.29;17.43;12.16;14.15;13.23;13.74;14.08 14.5600004196167;13.140000343322754;15.170000076293945;16.64000129699707;17.240001678466797;14.160000801086426;14.079999923706055;12.479999542236328;12.769999504089355;12.610000610351562;12.59000015258789;12.199999809265137;13.630000114440918;14.289999961853027;17.43000030517578;12.160000801086426;14.15000057220459;13.229999542236328;13.739999771118164;14.079999923706055 12.690000057220459;12.690000057220459;12.769999504089355;13.239999771118164;12.954999923706055;13.239999771118164;13.684999942779541;13.229999542236328;12.199999809265137;13.229999542236328;12.960000038146973;12.529999732971191;12.454999446868896;13.229999542236328;13.520000457763672;12.479999542236328;12.155000686645508;11.724999904632568;11.739999771118164;11.630000114440918 False 20.0 20.0 0.0 0.1042089462280273 0.4970273971557617 1.16 0.13 0.12 7.61 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 9.59 1434.0 1.7115051126259726 18.7079350295478 14.860000610351562 1.16 1.16 1.90 4AL0 True 0.01 False True 4AL0_GSH_B 4al0 2012-02-29 trimeric X-RAY DIFFRACTION ISOMERASE 8.0 1.16 4al0__1__1.A_2.A__1.B 4al0 1 artifact 24 10 1.A;2.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B A 2 4al0__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 8.11815;-8.941800000000002;-8.354 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 10 1.A_77_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_77_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_73_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_38_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.H;2.H A;A 5;5 1.A_117_110;1.A_74_67;1.A_77_70;1.A_73_66;1.A_126_119;2.A_38_31 1.A_70_63;1.A_71_64;1.A_73_66;1.A_74_67;1.A_77_70;1.A_78_71;1.A_113_106;1.A_117_110;1.A_126_119;1.A_127_120;1.A_130_123;1.A_131_124;2.A_30_23;2.A_31_24;2.A_32_25;2.A_34_27;2.A_35_28;2.A_38_31;2.A_45_38;2.A_46_39;2.A_49_42;2.A_65_58;2.A_69_62;2.A_72_65 15.0 0.41 12.0 1.02 15.0 ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.23'] ['2.32'] ['114.91'] Pass GSH -1066988 37 4AL0__B__GSH 0.981 0.067 14.02 1.0 20.0 1.0 A 1153.0 B 2.0 . True 0.095;0.088;0.126;0.08;0.09;0.074;0.082;0.1;0.102;0.097;0.099;0.093;0.075;0.102;0.083;0.061;0.073;0.071;0.066 0.204;0.054;1.692;0.12;0.345;-0.083;-0.226;0.885;0.355;0.49;1.043;0.537;0.108;0.355;0.407;-0.214;0.187;0.068;-0.369 0.976;0.98;0.985;0.983;0.985;0.983;0.978;0.986;0.975;0.985;0.987;0.973;0.977;0.97;0.983;0.986;0.975;0.972;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.96;10.62;10.52;10.32;11.4;11.6;12.31;12.73;12.5;12.24;13.48;9.3;9.28;9.05;9.41;9.44;10.44;11.31;11.34;12.98;13.82;13.83;9.2;8.96;8.99;9.49;11.04;8.98;8.77;9.26;9.7;9.99;10.25;11.46;12.08;12.25;12.01;8.45;8.34;8.73;9.2;9.21;9.33;10.74;11.78;8.47;9.29;9.05;9.63;9.96;10.55;11.34;12.62;9.07;9.5;9.15;11.45;9.81;10.83;12.04;13.85;14.04;8.75;9.33;9.0;9.94;9.47;10.39;11.52;10.71;10.46;10.58;10.88;10.29;10.27;10.6;9.76;9.63;10.28;10.46;11.18;10.38;10.23;10.89;10.41;10.12;10.85;11.05;10.73;11.13;11.19;11.07;11.48;12.41;11.52;10.44;12.0;10.67;11.83;11.01;10.82;11.34;17.28;16.41;14.48;15.58;19.46;21.07;20.52;14.44;14.12;12.97;13.63;14.84;16.53;16.38;19.73;12.11;12.13;12.44;12.7;12.68;12.47;12.15;12.67;12.53;13.24;15.29;13.86;14.56;13.66;14.55;16.16;19.58;20.29;12.92;12.74;12.33;12.44;13.43;14.56;16.05;11.6;11.56;11.84;11.8;11.96;11.71;13.24;14.19;14.25;15.75;15.07;19.76;12.96;14.39;13.98;15.63;16.49;19.02;20.8;11.3;11.81;12.23;13.24;12.97;14.44;15.14;16.42;21.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;12;6;11;9;9;10;8;12;11;13;8;9;12;8;8;13;8;10 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AL0_A:ARG.67-.;4AL0_A:ARG.70-.;4AL0_A:ALA.71-.;4AL0_A:HIS.72-.;4AL0_A:ASN.74-.;4AL0_A:ASP.75-.;4AL0_A:GLU.77-.;4AL0_A:THR.78-.;4AL0_A:ARG.110-.;4AL0_A:HIS.113-.;4AL0_A:TYR.117-.;4AL0_A:PRO.124-.;4AL0_A:ILE.125-.;4AL0_A:ARG.126-.;4AL0_A:VAL.128-.;4AL0_A:THR.129-.;4AL0_A:TYR.130-.;4AL0_A:THR.131-.;4AL0_A:GLN.134-. 0.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.56;13.14;15.17;16.64;17.24;14.16;14.08;12.48;12.77;12.61;12.59;12.2;13.63;14.29;17.43;12.16;14.15;13.23;13.74;14.08 14.5600004196167;13.140000343322754;15.170000076293945;16.64000129699707;17.240001678466797;14.160000801086426;14.079999923706055;12.479999542236328;12.769999504089355;12.610000610351562;12.59000015258789;12.199999809265137;13.630000114440918;14.289999961853027;17.43000030517578;12.160000801086426;14.15000057220459;13.229999542236328;13.739999771118164;14.079999923706055 12.690000057220459;12.690000057220459;12.769999504089355;13.239999771118164;12.954999923706055;13.239999771118164;13.684999942779541;13.229999542236328;12.199999809265137;13.229999542236328;12.960000038146973;12.529999732971191;12.454999446868896;13.229999542236328;13.520000457763672;12.479999542236328;12.155000686645508;11.724999904632568;11.739999771118164;11.630000114440918 False 20.0 20.0 0.0 0.1042089462280273 0.4970273971557617 1.16 0.13 0.12 7.61 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 9.59 1434.0 1.7115051126259726 18.7079350295478 14.860000610351562 1.16 1.16 1.90 4AL0 True 0.01 False True 4AL0_GSH_B 4al0 2012-02-29 trimeric X-RAY DIFFRACTION ISOMERASE 8.0 1.16 4al0__1__2.A_3.A__2.B 4al0 1 artifact 24 10 2.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B A 2 4al0__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -11.802850000000001;-2.559599999999999;-8.354 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 10 2.A_77_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_77_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_73_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;3.A_38_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;2.H A;A 5;5 3.A_38_31;2.A_73_66;2.A_77_70;2.A_74_67;2.A_117_110;2.A_126_119 2.A_70_63;2.A_71_64;2.A_73_66;2.A_74_67;2.A_77_70;2.A_78_71;2.A_113_106;2.A_117_110;2.A_126_119;2.A_127_120;2.A_130_123;2.A_131_124;3.A_30_23;3.A_31_24;3.A_32_25;3.A_34_27;3.A_35_28;3.A_38_31;3.A_45_38;3.A_46_39;3.A_49_42;3.A_65_58;3.A_69_62;3.A_72_65 15.0 0.41 12.0 1.02 15.0 ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.23'] ['2.32'] ['114.91'] Pass GSH -1066992 41 4AL0__B__GSH 0.981 0.067 14.02 1.0 20.0 1.0 A 1153.0 B 2.0 . True 0.095;0.088;0.126;0.08;0.09;0.074;0.082;0.1;0.102;0.097;0.099;0.093;0.075;0.102;0.083;0.061;0.073;0.071;0.066 0.204;0.054;1.692;0.12;0.345;-0.083;-0.226;0.885;0.355;0.49;1.043;0.537;0.108;0.355;0.407;-0.214;0.187;0.068;-0.369 0.976;0.98;0.985;0.983;0.985;0.983;0.978;0.986;0.975;0.985;0.987;0.973;0.977;0.97;0.983;0.986;0.975;0.972;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.96;10.62;10.52;10.32;11.4;11.6;12.31;12.73;12.5;12.24;13.48;9.3;9.28;9.05;9.41;9.44;10.44;11.31;11.34;12.98;13.82;13.83;9.2;8.96;8.99;9.49;11.04;8.98;8.77;9.26;9.7;9.99;10.25;11.46;12.08;12.25;12.01;8.45;8.34;8.73;9.2;9.21;9.33;10.74;11.78;8.47;9.29;9.05;9.63;9.96;10.55;11.34;12.62;9.07;9.5;9.15;11.45;9.81;10.83;12.04;13.85;14.04;8.75;9.33;9.0;9.94;9.47;10.39;11.52;10.71;10.46;10.58;10.88;10.29;10.27;10.6;9.76;9.63;10.28;10.46;11.18;10.38;10.23;10.89;10.41;10.12;10.85;11.05;10.73;11.13;11.19;11.07;11.48;12.41;11.52;10.44;12.0;10.67;11.83;11.01;10.82;11.34;17.28;16.41;14.48;15.58;19.46;21.07;20.52;14.44;14.12;12.97;13.63;14.84;16.53;16.38;19.73;12.11;12.13;12.44;12.7;12.68;12.47;12.15;12.67;12.53;13.24;15.29;13.86;14.56;13.66;14.55;16.16;19.58;20.29;12.92;12.74;12.33;12.44;13.43;14.56;16.05;11.6;11.56;11.84;11.8;11.96;11.71;13.24;14.19;14.25;15.75;15.07;19.76;12.96;14.39;13.98;15.63;16.49;19.02;20.8;11.3;11.81;12.23;13.24;12.97;14.44;15.14;16.42;21.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;12;6;11;9;9;10;8;12;11;13;8;9;12;8;8;13;8;10 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 11;11;5;10;8;8;9;7;11;10;12;7;8;11;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4AL0_A:ARG.67-.;4AL0_A:ARG.70-.;4AL0_A:ALA.71-.;4AL0_A:HIS.72-.;4AL0_A:ASN.74-.;4AL0_A:ASP.75-.;4AL0_A:GLU.77-.;4AL0_A:THR.78-.;4AL0_A:ARG.110-.;4AL0_A:HIS.113-.;4AL0_A:TYR.117-.;4AL0_A:PRO.124-.;4AL0_A:ILE.125-.;4AL0_A:ARG.126-.;4AL0_A:VAL.128-.;4AL0_A:THR.129-.;4AL0_A:TYR.130-.;4AL0_A:THR.131-.;4AL0_A:GLN.134-. 0.0 0.0 4.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.56;13.14;15.17;16.64;17.24;14.16;14.08;12.48;12.77;12.61;12.59;12.2;13.63;14.29;17.43;12.16;14.15;13.23;13.74;14.08 14.5600004196167;13.140000343322754;15.170000076293945;16.64000129699707;17.240001678466797;14.160000801086426;14.079999923706055;12.479999542236328;12.769999504089355;12.610000610351562;12.59000015258789;12.199999809265137;13.630000114440918;14.289999961853027;17.43000030517578;12.160000801086426;14.15000057220459;13.229999542236328;13.739999771118164;14.079999923706055 12.690000057220459;12.690000057220459;12.769999504089355;13.239999771118164;12.954999923706055;13.239999771118164;13.684999942779541;13.229999542236328;12.199999809265137;13.229999542236328;12.960000038146973;12.529999732971191;12.454999446868896;13.229999542236328;13.520000457763672;12.479999542236328;12.155000686645508;11.724999904632568;11.739999771118164;11.630000114440918 False 20.0 20.0 0.0 0.1042089462280273 0.4970273971557617 1.16 0.13 0.12 7.61 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 9.59 1434.0 1.7115051126259726 18.7079350295478 14.860000610351562 1.16 1.16 1.90 4AL0 True 0.01 False True 4AL0_GSH_B 4al0 2012-02-29 trimeric X-RAY DIFFRACTION ISOMERASE 8.0 1.16 4al0__1__1.A_3.A__3.B 4al0 1 artifact 24 10 1.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B A 2 4al0__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 3.6847000000000003;11.5014;-8.354 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 10 3.A_77_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_77_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_73_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_126_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_38_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 152;152 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;1.H A;A 5;5 3.A_74_67;3.A_77_70;3.A_126_119;3.A_73_66;3.A_117_110;1.A_38_31 1.A_30_23;1.A_31_24;1.A_32_25;1.A_34_27;1.A_35_28;1.A_38_31;1.A_45_38;1.A_46_39;1.A_49_42;1.A_65_58;1.A_69_62;1.A_72_65;3.A_70_63;3.A_71_64;3.A_73_66;3.A_74_67;3.A_77_70;3.A_78_71;3.A_113_106;3.A_117_110;3.A_126_119;3.A_127_120;3.A_130_123;3.A_131_124 15.0 0.41 12.0 1.02 15.0 ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.23'] ['2.32'] ['114.91'] Pass GSH -1069433 136 3DK8__E__GSH__A 0.972 0.057 16.9 1.0 22.0 1.0 A 481.0 E 4.0 . A True 0.055;0.063;0.072;0.072;0.06;0.067;0.047;0.058;0.054;0.079;0.049;0.062;0.049;0.045;0.054;0.066;0.066;0.046;0.072;0.088;0.065;0.049;0.075;0.056;0.045;0.057;0.099;0.092;0.069;0.078;0.099;0.074;0.073;0.059;0.291 -0.293;-0.094;-0.014;0.129;-0.169;-0.198;-0.605;-0.33;-0.401;-0.14;-0.785;-0.369;-0.442;-0.541;-0.411;0.242;-0.169;-0.667;0.453;0.576;-0.172;-0.602;0.075;-0.372;-0.69;-0.539;0.856;0.511;-0.068;0.297;0.968;0.18;-0.269;nan;nan 0.981;0.987;0.978;0.989;0.991;0.982;0.991;0.99;0.992;0.981;0.99;0.964;0.981;0.986;0.987;0.978;0.985;0.991;0.984;0.981;0.986;0.991;0.983;0.977;0.987;0.978;0.993;0.991;0.991;0.98;0.983;0.981;0.988;0.988;0.892 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.65;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.51 11.36;11.4;10.18;11.34;11.39;10.63;9.83;11.01;10.64;11.86;10.24;11.46;16.24;18.11;10.79;11.16;9.82;10.79;9.92;10.32;10.15;10.73;10.01;10.05;9.74;10.54;11.49;12.32;13.26;18.26;9.72;9.81;9.34;9.68;12.36;9.33;9.43;9.33;9.68;10.37;10.39;9.4;9.47;9.6;10.01;10.57;9.48;9.8;10.0;10.32;12.25;13.72;19.74;20.83;16.73;24.02;15.72;9.47;10.01;9.88;10.73;10.28;11.28;12.03;12.36;12.47;14.37;14.19;14.44;12.7;12.75;14.4;14.34;14.62;18.69;14.85;12.31;12.17;11.67;12.98;11.86;12.15;10.56;11.69;11.69;11.79;11.97;12.82;13.36;14.85;14.76;12.6;13.59;11.25;13.92;16.77;15.4;10.94;10.15;9.7;10.75;11.76;13.17;13.84;10.09;10.18;10.88;12.24;10.02;10.73;11.41;12.01;11.08;11.46;9.98;10.98;14.47;13.71;10.67;11.4;10.22;10.79;14.19;19.0;16.85;10.75;11.24;9.97;10.4;12.39;12.23;11.79;10.02;9.97;10.22;10.43;10.73;10.73;11.8;12.16;13.72;14.1;13.74;17.28;10.63;10.41;10.14;11.21;10.72;11.3;14.61;14.64;11.56;12.39;11.95;13.2;13.07;13.73;17.06;15.62;18.69;17.55;19.62;24.11;11.6;12.35;12.56;14.86;12.15;13.94;17.89;13.87;11.86;12.36;12.51;14.15;11.83;12.26;14.01;13.71;9.28;9.18;8.77;9.69;9.38;13.29;11.3;9.38;9.42;9.2;10.26;11.2;12.57;10.5;9.39;9.76;9.67;10.57;10.35;12.03;11.29;9.55;9.56;9.39;9.85;10.24;9.18;9.68;9.66;10.12;9.38;10.38;10.11;11.66;9.7;10.11;10.04;11.16;11.87;9.55;9.6;9.92;10.15;9.85;9.99;10.2;10.42;10.97;12.7;11.86;12.21;14.54;14.62;13.55;13.49;12.2;11.71;12.6;13.77;12.47;14.67;12.68;11.57;12.9;13.01;11.94;12.29;13.74;12.73;12.35;12.08;11.21;10.42;9.82;10.19;10.62;12.28;16.71;11.51;13.67;10.91;11.53;11.48;13.38;10.69;12.99;11.17;10.19;10.42;10.16;10.98;11.53;12.49;10.34;12.29;10.97;13.96;11.44;10.82;9.92;12.14;10.34;10.7;12.82;15.06;14.87;19.75;24.27;16.54;18.61;19.54;27.86;22.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;7;8;8;13;9;13;9;9;8;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK8_A:GLY.28-.;3DK8_A:GLY.29-.;3DK8_A:SER.30-.;3DK8_A:GLY.31-.;3DK8_A:GLY.32-.;3DK8_A:LEU.33-.;3DK8_A:ALA.34-.;3DK8_A:SER.35-.;3DK8_A:ALA.36-.;3DK8_A:ARG.37-A;3DK8_A:ARG.38-.;3DK8_A:LEU.54-.;3DK8_A:GLY.55-.;3DK8_A:GLY.56-.;3DK8_A:THR.57-.;3DK8_A:CYS.58-.;3DK8_A:VAL.59-.;3DK8_A:ASN.60-.;3DK8_A:CYS.63-.;3DK8_A:VAL.64-.;3DK8_A:PRO.65-.;3DK8_A:TYR.106-.;3DK8_A:LEU.110-.;3DK8_A:TYR.114-.;3DK8_A:ASN.117-.;3DK8_A:LEU.118-.;3DK8_A:THR.339-.;3DK8_A:PRO.340-.;3DK8_A:VAL.341-.;3DK8_A:ALA.342-.;3DK8_A:ILE.343-.;3DK8_A:ALA.344-.;3DK8_A:ARG.347-.;3DK8_D:FAD..-.;3DK8_F:GSH..-. 17.0 0.0 1.0 0.0 0.0 False False E . 4.0 20.0 20.0 2.0 False 18.26;15.44;15.37;19.64;15.59;14.8;16.5;13.69;14.57;15.54;15.99;16.78;26.93;19.06;16.59;14.35;17.35;16.11;16.13;20.46 18.260000228881836;15.4399995803833;15.369999885559082;19.64000129699707;15.59000015258789;14.800000190734863;16.5;13.690000534057617;14.569999694824219;15.539999961853027;15.989999771118164;16.780000686645508;26.93000030517578;19.059999465942383;16.59000015258789;14.350000381469727;17.349998474121094;16.110000610351562;16.130001068115234;20.459999084472656 16.59000015258789;16.130001068115234;15.4399995803833;15.565000057220459;13.690000534057617;15.665000438690186;15.849999904632568;15.4399995803833;14.095000267028809;14.820000171661377;14.190000534057617;13.440000057220459;12.240000247955322;13.700000286102295;14.190000534057617;13.440000057220459;12.545000076293945;13.720000267028809;12.5600004196167;14.820000171661377 False 20.0 20.0 0.0 0.3109188079833984 2.29486346244812 1.1 0.157 0.124 6.0 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.18 2.38 4826.0 1.3450584776734762 21.554317235732444 15.899999618530272 1.1 1.1 ? 3DK8 True 0.033 False True 3DK8_GSH_E 3dk8 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.1 3dk8__1__1.A_2.A__1.E 3dk8 1 artifact 22 16 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.E A 4 3dk8__1__1.E 1 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E GSH SMALLMOLECULE cofactor 11 18.32995;20.152849999999997;31.971599999999988 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 22 16 1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_343_type:hydrophobic_contacts;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.K;1.K A;A 6;6 1.A_343_326;1.A_114_97;1.A_347_330;2.A_473_456;2.A_476_459 1.A_29_12;1.A_30_13;1.A_31_14;1.A_33_16;1.A_34_17;1.A_37_20;1.A_55_38;1.A_58_41;1.A_59_42;1.A_64_47;1.A_110_93;1.A_114_97;1.A_117_100;1.A_339_322;1.A_340_323;1.A_343_326;1.A_347_330;2.A_465_448;2.A_467_450;2.A_472_455;2.A_473_456;2.A_476_459 3.0 2.05 18.0 1.86 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['26.45', '71.26'] ['11.48', '27.86'] ['8.94', '18.56'] ['0.85', '0.00'] ['-89.45', '146.65'] ['CB1,CA1', 'O12,C1', 'CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,N3', 'CA3,C3'] ['31', '7199', '1901', '1637', '136', '2584', '303'] ['1.53', '1.30', '1.34', '1.33', '1.81', '1.45', '1.51'] ['0.02', '0.03', '0.02', '0.02', '0.02', '0.03', '0.02'] ['0.01', '0.00', '0.00', '0.00', '0.01', '0.00', '0.01'] ['-2.66', '-2.06', '2.53', '-3.13', '2.93', '2.14', '4.48'] ['1.47', '1.23', '1.39', '1.26', '1.87', '1.50', '1.60'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,O31'] ['372', '34', '85', '3515', '366', '241', '303', '9832'] ['113.04', '111.28', '109.76', '120.45', '116.54', '113.06', '122.68', '123.30'] ['2.23', '1.43', '2.06', '2.10', '2.02', '3.08', '4.04', '2.49'] ['0.30', '3.44', '0.65', '0.05', '0.42', '1.10', '0.12', '0.04'] ['-2.71', '4.53', '-2.06', '-2.99', '2.55', '-2.19', '-2.00', '3.17'] ['106.99', '117.75', '105.51', '114.17', '121.68', '106.30', '114.58', '131.20'] Pass GSH -1069435 138 3DK8__F__GSH 0.892 0.291 19.22 0.51 10.0 1.0 A 482.0 F 4.0 . True 0.066;0.088;0.128;0.1;0.049;0.075;0.065;0.056;0.055 0.242;0.576;0.611;0.575;-0.602;0.075;-0.251;-0.372;-0.705 0.978;0.981;0.982;0.986;0.991;0.983;0.99;0.977;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.6;13.59;11.25;13.92;16.77;15.4;10.67;11.4;10.22;10.79;14.19;19.0;16.85;9.87;10.16;9.55;10.08;10.7;10.72;11.56;11.49;12.78;10.1;10.51;10.18;12.14;10.33;11.44;16.11;11.62;10.02;9.97;10.22;10.43;10.73;10.73;11.8;12.16;13.72;14.1;13.74;17.28;10.63;10.41;10.14;11.21;10.72;11.3;14.61;14.64;10.15;10.78;10.76;11.71;11.58;12.19;13.84;15.23;11.56;12.39;11.95;13.2;13.07;13.73;17.06;15.62;18.69;17.55;19.62;24.11;11.04;10.86;10.48;12.29;12.0;12.21;12.54;13.39;12.85 [False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B 7;8;10;9;13;9;9;13;10 6;7;9;8;12;8;8;12;9 6;7;9;8;12;8;8;12;9 A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True 3DK8_A:CYS.58-.;3DK8_A:VAL.64-.;3DK8_A:LYS.67-.;3DK8_A:ASN.71-.;3DK8_A:TYR.106-.;3DK8_A:LEU.110-.;3DK8_A:ILE.113-.;3DK8_A:TYR.114-.;3DK8_A:GLU.442-. 0.0 0.0 1.0 0.0 0.0 False True F . 4.0 10.0 10.0 10.0 False 12.82;15.06;14.87;19.75;24.27;16.54;18.61;19.54;27.86;22.89 12.820000648498535;15.0600004196167;14.869999885559082;19.75;24.270000457763672;16.540000915527344;18.610000610351562;19.540000915527344;27.85999870300293;22.889999389648438 16.9350004196167;17.85999870300293;16.540000915527344;16.520000457763672;16.540000915527344;18.610000610351562;17.280000686645508;17.0649995803833;16.780000686645508;16.849998474121094 False 10.0 10.0 0.0 0.0981361865997314 2.29486346244812 1.1 0.157 0.124 6.0 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.18 2.38 4826.0 1.3450584776734762 21.554317235732444 15.899999618530272 1.1 1.1 ? 3DK8 True 0.033 False False 3DK8_GSH_F 3dk8 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.1 3dk8__1__1.A_2.A__1.F 3dk8 1 artifact 15 7 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.F A 4 3dk8__1__1.F 1 F GSH SMALLMOLECULE cofactor 4 23.7868;14.8449;35.83460000000001 NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] 146.06914218 -1.336199999999999 3.0 4.0 0.0 10.0 False False True True 6 15 7 1.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_106_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;2.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_472_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_403_type:hydrophobic_contacts;2.A_404_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.K;1.K A;A 6;6 2.A_404_387;2.A_472_455;2.A_473_456;2.A_406_389;2.A_403_386;1.A_106_89 1.A_67_50;1.A_106_89;1.A_110_93;1.A_114_97;2.A_403_386;2.A_404_387;2.A_405_388;2.A_406_389;2.A_407_390;2.A_467_450;2.A_468_451;2.A_469_452;2.A_470_453;2.A_472_455;2.A_473_456 7.0 1.09 8.0 1.51 10.0 ['CA1,CB1,CG1,CD1'] ['367'] ['47.87'] ['19.82'] ['9.06'] ['0.54'] ['-98.77'] ['CB1,CA1'] ['31'] ['1.53'] ['0.02'] ['0.00'] ['2.03'] ['1.57'] ['O12,C1,O11'] ['7200'] ['124.09'] ['2.27'] ['0.00'] ['2.93'] ['130.74'] Fail GSH -1069441 144 3DK8__E__GSH__A 0.972 0.057 16.9 1.0 22.0 1.0 A 481.0 E 4.0 . A True 0.055;0.063;0.072;0.072;0.06;0.067;0.047;0.058;0.054;0.079;0.049;0.062;0.049;0.045;0.054;0.066;0.066;0.046;0.072;0.088;0.065;0.049;0.075;0.056;0.045;0.057;0.099;0.092;0.069;0.078;0.099;0.074;0.073;0.059;0.291 -0.293;-0.094;-0.014;0.129;-0.169;-0.198;-0.605;-0.33;-0.401;-0.14;-0.785;-0.369;-0.442;-0.541;-0.411;0.242;-0.169;-0.667;0.453;0.576;-0.172;-0.602;0.075;-0.372;-0.69;-0.539;0.856;0.511;-0.068;0.297;0.968;0.18;-0.269;nan;nan 0.981;0.987;0.978;0.989;0.991;0.982;0.991;0.99;0.992;0.981;0.99;0.964;0.981;0.986;0.987;0.978;0.985;0.991;0.984;0.981;0.986;0.991;0.983;0.977;0.987;0.978;0.993;0.991;0.991;0.98;0.983;0.981;0.988;0.988;0.892 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.65;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.51 11.36;11.4;10.18;11.34;11.39;10.63;9.83;11.01;10.64;11.86;10.24;11.46;16.24;18.11;10.79;11.16;9.82;10.79;9.92;10.32;10.15;10.73;10.01;10.05;9.74;10.54;11.49;12.32;13.26;18.26;9.72;9.81;9.34;9.68;12.36;9.33;9.43;9.33;9.68;10.37;10.39;9.4;9.47;9.6;10.01;10.57;9.48;9.8;10.0;10.32;12.25;13.72;19.74;20.83;16.73;24.02;15.72;9.47;10.01;9.88;10.73;10.28;11.28;12.03;12.36;12.47;14.37;14.19;14.44;12.7;12.75;14.4;14.34;14.62;18.69;14.85;12.31;12.17;11.67;12.98;11.86;12.15;10.56;11.69;11.69;11.79;11.97;12.82;13.36;14.85;14.76;12.6;13.59;11.25;13.92;16.77;15.4;10.94;10.15;9.7;10.75;11.76;13.17;13.84;10.09;10.18;10.88;12.24;10.02;10.73;11.41;12.01;11.08;11.46;9.98;10.98;14.47;13.71;10.67;11.4;10.22;10.79;14.19;19.0;16.85;10.75;11.24;9.97;10.4;12.39;12.23;11.79;10.02;9.97;10.22;10.43;10.73;10.73;11.8;12.16;13.72;14.1;13.74;17.28;10.63;10.41;10.14;11.21;10.72;11.3;14.61;14.64;11.56;12.39;11.95;13.2;13.07;13.73;17.06;15.62;18.69;17.55;19.62;24.11;11.6;12.35;12.56;14.86;12.15;13.94;17.89;13.87;11.86;12.36;12.51;14.15;11.83;12.26;14.01;13.71;9.28;9.18;8.77;9.69;9.38;13.29;11.3;9.38;9.42;9.2;10.26;11.2;12.57;10.5;9.39;9.76;9.67;10.57;10.35;12.03;11.29;9.55;9.56;9.39;9.85;10.24;9.18;9.68;9.66;10.12;9.38;10.38;10.11;11.66;9.7;10.11;10.04;11.16;11.87;9.55;9.6;9.92;10.15;9.85;9.99;10.2;10.42;10.97;12.7;11.86;12.21;14.54;14.62;13.55;13.49;12.2;11.71;12.6;13.77;12.47;14.67;12.68;11.57;12.9;13.01;11.94;12.29;13.74;12.73;12.35;12.08;11.21;10.42;9.82;10.19;10.62;12.28;16.71;11.51;13.67;10.91;11.53;11.48;13.38;10.69;12.99;11.17;10.19;10.42;10.16;10.98;11.53;12.49;10.34;12.29;10.97;13.96;11.44;10.82;9.92;12.14;10.34;10.7;12.82;15.06;14.87;19.75;24.27;16.54;18.61;19.54;27.86;22.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;7;8;8;13;9;13;9;9;8;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] 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True 3DK8_GSH_E 3dk8 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.1 3dk8__1__1.A_2.A__2.E 3dk8 1 artifact 22 15 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.E A 4 3dk8__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 57.32304999999999;20.152849999999997;39.3254 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 22 15 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_343_type:hydrophobic_contacts;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.K;1.K A;A 6;6 2.A_343_326;2.A_347_330;2.A_114_97;1.A_476_459;1.A_473_456 1.A_465_448;1.A_467_450;1.A_472_455;1.A_473_456;1.A_476_459;2.A_29_12;2.A_30_13;2.A_31_14;2.A_33_16;2.A_34_17;2.A_37_20;2.A_55_38;2.A_58_41;2.A_59_42;2.A_64_47;2.A_110_93;2.A_114_97;2.A_117_100;2.A_339_322;2.A_340_323;2.A_343_326;2.A_347_330 4.0 2.15 18.0 1.6 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['31.19', '77.22'] ['18.57', '39.58'] ['10.30', '5.25'] ['0.00', '3.45'] ['-36.20', '-159.96'] ['CB1,CA1', 'O12,C1', 'CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,N3', 'CA3,C3'] ['31', '7199', '1901', '1637', '136', '2584', '303'] ['1.53', '1.30', '1.34', '1.33', '1.81', '1.45', '1.51'] ['0.02', '0.03', '0.02', '0.02', '0.02', '0.03', '0.02'] ['0.01', '0.00', '0.00', '0.00', '0.03', '0.00', '0.01'] ['-2.66', '-2.06', '2.53', '-3.13', '3.81', '2.14', '4.48'] ['1.47', '1.23', '1.39', '1.26', '1.89', '1.50', '1.60'] ['CB1,CG1,CD1', 'O2,C2,CA2', 'CA2,C2,N3', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,O31'] ['372', '3515', '366', '241', '303', '9832'] ['113.04', '120.45', '116.54', '113.06', '122.68', '123.30'] ['2.23', '2.10', '2.02', '3.08', '4.04', '2.49'] ['0.30', '0.05', '0.42', '1.10', '0.12', '0.04'] ['-2.71', '-2.99', '2.55', '-2.19', '-2.00', '3.17'] ['106.99', '114.17', '121.68', '106.30', '114.58', '131.20'] ['HB22'] ['2.58'] ['0.44'] ['37'] Pass GSH -1069442 145 3DK8__E__GSH__B 0.972 0.057 16.9 1.0 22.0 1.0 A 481.0 E 4.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;7;8;8;13;9;13;9;9;8;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;6;7;7;12;8;12;8;8;7;7;7;5;8;5;11;53;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK8_A:GLY.28-.;3DK8_A:GLY.29-.;3DK8_A:SER.30-.;3DK8_A:GLY.31-.;3DK8_A:GLY.32-.;3DK8_A:LEU.33-.;3DK8_A:ALA.34-.;3DK8_A:SER.35-.;3DK8_A:ALA.36-.;3DK8_A:ARG.37-B;3DK8_A:ARG.38-.;3DK8_A:LEU.54-.;3DK8_A:GLY.55-.;3DK8_A:GLY.56-.;3DK8_A:THR.57-.;3DK8_A:CYS.58-.;3DK8_A:VAL.59-.;3DK8_A:ASN.60-.;3DK8_A:CYS.63-.;3DK8_A:VAL.64-.;3DK8_A:PRO.65-.;3DK8_A:TYR.106-.;3DK8_A:LEU.110-.;3DK8_A:TYR.114-.;3DK8_A:ASN.117-.;3DK8_A:LEU.118-.;3DK8_A:THR.339-.;3DK8_A:PRO.340-.;3DK8_A:VAL.341-.;3DK8_A:ALA.342-.;3DK8_A:ILE.343-.;3DK8_A:ALA.344-.;3DK8_A:ARG.347-.;3DK8_D:FAD..-.;3DK8_F:GSH..-. 17.0 0.0 1.0 0.0 0.0 False False E . 4.0 20.0 20.0 2.0 False 18.26;15.44;15.37;19.64;15.59;14.8;16.5;13.69;14.57;15.54;15.99;16.78;26.93;15.64;17.99;14.35;17.35;16.11;16.13;20.46 18.260000228881836;15.4399995803833;15.369999885559082;19.64000129699707;15.59000015258789;14.800000190734863;16.5;13.690000534057617;14.569999694824219;15.539999961853027;15.989999771118164;16.780000686645508;26.93000030517578;19.059999465942383;16.59000015258789;14.350000381469727;17.349998474121094;16.110000610351562;16.130001068115234;20.459999084472656 16.59000015258789;16.130001068115234;15.4399995803833;15.565000057220459;13.690000534057617;15.665000438690186;15.849999904632568;15.4399995803833;14.095000267028809;14.820000171661377;14.190000534057617;13.440000057220459;12.240000247955322;13.700000286102295;14.190000534057617;13.440000057220459;12.545000076293945;13.720000267028809;12.5600004196167;14.820000171661377 False 20.0 20.0 0.0 0.3086214065551758 2.29486346244812 1.1 0.157 0.124 6.0 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.18 2.38 4826.0 1.3450584776734762 21.554317235732444 15.899999618530272 1.1 1.1 ? 3DK8 True 0.033 False True 3DK8_GSH_E 3dk8 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.1 3dk8__1__1.A_2.A__2.E 3dk8 1 artifact 22 15 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.E A 4 3dk8__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 57.32304999999999;20.152849999999997;39.3254 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 22 15 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_343_type:hydrophobic_contacts;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.K;1.K A;A 6;6 2.A_343_326;2.A_347_330;2.A_114_97;1.A_476_459;1.A_473_456 1.A_465_448;1.A_467_450;1.A_472_455;1.A_473_456;1.A_476_459;2.A_29_12;2.A_30_13;2.A_31_14;2.A_33_16;2.A_34_17;2.A_37_20;2.A_55_38;2.A_58_41;2.A_59_42;2.A_64_47;2.A_110_93;2.A_114_97;2.A_117_100;2.A_339_322;2.A_340_323;2.A_343_326;2.A_347_330 3.0 2.05 18.0 1.86 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['26.45', '71.26'] ['11.48', '27.86'] ['8.94', '18.56'] ['0.85', '0.00'] ['-89.45', '146.65'] ['CB1,CA1', 'O12,C1', 'CD1,N2', 'C2,N3', 'CB2,SG2', 'CA3,N3', 'CA3,C3'] ['31', '7199', '1901', '1637', '136', '2584', '303'] ['1.53', '1.30', '1.34', '1.33', '1.81', '1.45', '1.51'] ['0.02', '0.03', '0.02', '0.02', '0.02', '0.03', '0.02'] ['0.01', '0.00', '0.00', '0.00', '0.01', '0.00', '0.01'] ['-2.66', '-2.06', '2.53', '-3.13', '2.93', '2.14', '4.48'] ['1.47', '1.23', '1.39', '1.26', '1.87', '1.50', '1.60'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'C3,CA3,N3', 'O31,C3,CA3', 'O32,C3,O31'] ['372', '34', '85', '3515', '366', '241', '303', '9832'] ['113.04', '111.28', '109.76', '120.45', '116.54', '113.06', '122.68', '123.30'] ['2.23', '1.43', '2.06', '2.10', '2.02', '3.08', '4.04', '2.49'] ['0.30', '3.44', '0.65', '0.05', '0.42', '1.10', '0.12', '0.04'] ['-2.71', '4.53', '-2.06', '-2.99', '2.55', '-2.19', '-2.00', '3.17'] ['106.99', '117.75', '105.51', '114.17', '121.68', '106.30', '114.58', '131.20'] Pass GSH -1069443 146 3DK8__F__GSH 0.892 0.291 19.22 0.51 10.0 1.0 A 482.0 F 4.0 . True 0.066;0.088;0.128;0.1;0.049;0.075;0.065;0.056;0.055 0.242;0.576;0.611;0.575;-0.602;0.075;-0.251;-0.372;-0.705 0.978;0.981;0.982;0.986;0.991;0.983;0.99;0.977;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.6;13.59;11.25;13.92;16.77;15.4;10.67;11.4;10.22;10.79;14.19;19.0;16.85;9.87;10.16;9.55;10.08;10.7;10.72;11.56;11.49;12.78;10.1;10.51;10.18;12.14;10.33;11.44;16.11;11.62;10.02;9.97;10.22;10.43;10.73;10.73;11.8;12.16;13.72;14.1;13.74;17.28;10.63;10.41;10.14;11.21;10.72;11.3;14.61;14.64;10.15;10.78;10.76;11.71;11.58;12.19;13.84;15.23;11.56;12.39;11.95;13.2;13.07;13.73;17.06;15.62;18.69;17.55;19.62;24.11;11.04;10.86;10.48;12.29;12.0;12.21;12.54;13.39;12.85 [False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B 7;8;10;9;13;9;9;13;10 6;7;9;8;12;8;8;12;9 6;7;9;8;12;8;8;12;9 A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True 3DK8_A:CYS.58-.;3DK8_A:VAL.64-.;3DK8_A:LYS.67-.;3DK8_A:ASN.71-.;3DK8_A:TYR.106-.;3DK8_A:LEU.110-.;3DK8_A:ILE.113-.;3DK8_A:TYR.114-.;3DK8_A:GLU.442-. 0.0 0.0 1.0 0.0 0.0 False True F . 4.0 10.0 10.0 10.0 False 12.82;15.06;14.87;19.75;24.27;16.54;18.61;19.54;27.86;22.89 12.820000648498535;15.0600004196167;14.869999885559082;19.75;24.270000457763672;16.540000915527344;18.610000610351562;19.540000915527344;27.85999870300293;22.889999389648438 16.9350004196167;17.85999870300293;16.540000915527344;16.520000457763672;16.540000915527344;18.610000610351562;17.280000686645508;17.0649995803833;16.780000686645508;16.849998474121094 False 10.0 10.0 0.0 0.0981361865997314 2.29486346244812 1.1 0.157 0.124 6.0 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.18 2.38 4826.0 1.3450584776734762 21.554317235732444 15.899999618530272 1.1 1.1 ? 3DK8 True 0.033 False False 3DK8_GSH_F 3dk8 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.1 3dk8__1__1.A_2.A__2.F 3dk8 1 artifact 15 7 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.F A 4 3dk8__1__2.F 2 F GSH SMALLMOLECULE cofactor 4 51.866200000000006;14.8449;35.46240000000001 NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] 146.06914218 -1.336199999999999 3.0 4.0 0.0 10.0 False False True True 5 15 7 1.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_473_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_403_type:hydrophobic_contacts;1.A_404_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF00070,Pfam__PF02852,UniProt__P00390,UniProt__P00390-4,UniProt__P00390-2,UniProt__P00390-5,UniProt__P00390-1,UniProt__P00390-3 2.K;1.K A;A 6;6 1.A_403_386;1.A_404_387;1.A_473_456;1.A_406_389;2.A_106_89 1.A_403_386;1.A_404_387;1.A_405_388;1.A_406_389;1.A_407_390;1.A_467_450;1.A_468_451;1.A_469_452;1.A_470_453;1.A_472_455;1.A_473_456;2.A_67_50;2.A_106_89;2.A_110_93;2.A_114_97 7.0 1.09 8.0 1.51 10.0 ['CA1,CB1,CG1,CD1'] ['367'] ['47.87'] ['19.82'] ['9.06'] ['0.54'] ['-98.77'] ['CB1,CA1'] ['31'] ['1.53'] ['0.02'] ['0.00'] ['2.03'] ['1.57'] ['O12,C1,O11'] ['7200'] ['124.09'] ['2.27'] ['0.00'] ['2.93'] ['130.74'] Fail GSH -1074237 87 5HV9__B__GSH 0.829 0.245 145.92 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.179;0.161;0.231;0.207;0.193;0.29;0.221;0.312;0.417;0.392;0.309;0.247;0.196;0.167;0.195;0.242;0.27;0.229;0.305 -0.678;-0.882;-0.329;-0.094;-0.517;0.799;0.381;1.139;1.408;1.322;0.361;-0.203;-0.498;-0.767;-0.206;-0.242;0.019;-0.34;nan 0.942;0.92;0.965;0.975;0.981;0.94;0.964;0.958;0.93;0.921;0.971;0.883;0.901;0.963;0.891;0.907;0.929;0.823;0.835 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.43200000000000005 120.55;123.05;124.07;130.38;125.66;129.8;138.74;147.84;139.16;119.68;124.89;127.49;126.23;126.69;134.05;143.18;144.66;147.31;154.64;147.22;103.89;101.32;99.98;102.8;108.97;116.53;118.5;118.52;119.61;120.43;122.28;102.13;105.43;102.18;98.1;105.68;98.17;97.49;96.51;95.83;97.58;96.05;95.63;95.59;102.16;105.83;106.96;103.55;108.16;110.48;115.19;102.47;96.44;94.43;95.38;99.25;110.99;92.04;91.26;89.46;93.94;90.79;100.75;85.85;89.9;95.1;102.74;94.07;110.43;117.88;115.68;122.34;98.45;98.46;98.57;101.62;100.78;110.13;112.59;116.95;115.82;118.88;117.97;124.14;80.9;84.46;84.53;82.66;86.23;88.03;89.45;91.87;119.01;115.94;117.13;115.71;115.18;116.29;116.85;114.16;111.48;105.96;112.5;124.65;121.1;120.24;121.68;116.16;112.44;111.65;111.56;110.01;110.58;110.82;110.8;125.66;121.95;124.31;128.82;121.71;117.99;117.31;116.39;117.46;113.8;113.5;112.66;145.14;140.38;143.71;148.25;132.78;126.39;125.23;129.29;138.31;120.43;119.32;114.12;110.55;111.09;107.87;112.82;132.67;132.87;135.57;135.91;137.46;139.69;140.98;135.14;125.39;121.54;122.43;120.62;120.13;120.38;125.61;123.22;179.21;169.42;180.29;169.31;169.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;8;9;7;7;10;13;9;12;13;13;6;12;9;9;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HV9_A:GLU.53-.;5HV9_A:ARG.54-.;5HV9_A:ARG.57-.;5HV9_A:ALA.58-.;5HV9_A:VAL.60-.;5HV9_A:ASN.61-.;5HV9_A:CYS.62-.;5HV9_A:SER.63-.;5HV9_A:GLU.64-.;5HV9_A:TYR.65-.;5HV9_A:LEU.68-.;5HV9_A:ARG.96-.;5HV9_A:TYR.99-.;5HV9_A:TYR.103-.;5HV9_A:ALA.107-.;5HV9_A:ARG.110-.;5HV9_A:LEU.111-.;5HV9_A:LEU.114-.;5HV9_C:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 153.93;145.33;143.27;148.39;141.54;144.23;154.68;161.32;170.3;151.61;143.09;151.86;161.76;117.58;124.45;144.13;134.21;138.68;136.43;151.58 153.92999267578125;145.3300018310547;143.27000427246094;148.38999938964844;141.5399932861328;144.22999572753906;154.6800079345703;161.32000732421875;170.3000030517578;151.61000061035156;143.08999633789062;151.86000061035156;161.75999450683594;117.58000183105469;124.45000457763672;144.1300048828125;134.20999145507812;138.6800079345703;136.42999267578125;151.5800018310547 116.95000457763672;117.58000183105469;118.5;124.45000457763672;118.5;122.77999877929688;117.58000183105469;114.13999557495117;112.44000244140625;115.75;116.38999938964844;117.38500213623047;118.5099983215332;118.5;120.43000030517578;115.18999481201172;117.31000518798828;118.5099983215332;120.43000030517578;119.06499862670898 False 20.0 20.0 0.0 0.0860483646392822 0.1275193691253662 3.0 0.3119 0.2892 11.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 3.5 1143.0 2.015477392239087 115.24788244586188 115.1999969482422 3.0 3.0 0.99 5HV9 True 0.0226999999999999 False True 5HV9_GSH_B 5hv9 2016-01-28 trimeric X-RAY DIFFRACTION LYASE 6.5 3.0 5hv9__1__1.A_3.A__1.B 5hv9 1 artifact 25 11 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B A 2 5hv9__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 20.672150000000002;-5.66985;-13.547700000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 11 1.A_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:hydrophobic_contacts;1.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_33_type:hydrophobic_contacts;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A_57_46;1.A_61_50;1.A_110_99;1.A_65_54;1.A_103_92;1.A_64_53;3.A_33_22;3.A_36_25 1.A_57_46;1.A_61_50;1.A_62_51;1.A_64_53;1.A_65_54;1.A_96_85;1.A_99_88;1.A_103_92;1.A_110_99;1.A_114_103;3.A_25_14;3.A_26_15;3.A_28_17;3.A_29_18;3.A_30_19;3.A_32_21;3.A_33_22;3.A_36_25;3.A_43_32;3.A_44_33;3.A_45_34;3.A_46_35;3.A_52_41;3.A_56_45;3.A_59_48 15.0 0.69 18.0 1.08 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['49.85', '55.13', '59.73', '34.81', '34.81', '37.88', '50.25', '37.11', '38.51', '78.23', '78.20'] ['11.81', '10.66', '51.62', '5.67', '5.96', '18.57', '15.73', '6.71', '5.67', '11.31', '11.38'] ['21.96', '25.38', '3.83', '13.40', '7.26', '16.99', '29.65', '2.24', '9.51', '1.61', '1.22'] ['0.00', '0.00', '2.45', '0.00', '0.11', '0.00', '0.00', '0.08', '0.06', '0.70', '0.70'] ['-118.81', '120.94', '-42.89', '-139.02', '40.45', '29.51', '-99.80', '-136.74', '44.25', '-90.85', '89.36'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.87'] ['-3.53'] ['110.22'] ['HA2'] ['2.25'] ['0.51'] ['16'] Pass GSH -1074239 89 5HV9__B__GSH 0.829 0.245 145.92 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.179;0.161;0.231;0.207;0.193;0.29;0.221;0.312;0.417;0.392;0.309;0.247;0.196;0.167;0.195;0.242;0.27;0.229;0.305 -0.678;-0.882;-0.329;-0.094;-0.517;0.799;0.381;1.139;1.408;1.322;0.361;-0.203;-0.498;-0.767;-0.206;-0.242;0.019;-0.34;nan 0.942;0.92;0.965;0.975;0.981;0.94;0.964;0.958;0.93;0.921;0.971;0.883;0.901;0.963;0.891;0.907;0.929;0.823;0.835 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.43200000000000005 120.55;123.05;124.07;130.38;125.66;129.8;138.74;147.84;139.16;119.68;124.89;127.49;126.23;126.69;134.05;143.18;144.66;147.31;154.64;147.22;103.89;101.32;99.98;102.8;108.97;116.53;118.5;118.52;119.61;120.43;122.28;102.13;105.43;102.18;98.1;105.68;98.17;97.49;96.51;95.83;97.58;96.05;95.63;95.59;102.16;105.83;106.96;103.55;108.16;110.48;115.19;102.47;96.44;94.43;95.38;99.25;110.99;92.04;91.26;89.46;93.94;90.79;100.75;85.85;89.9;95.1;102.74;94.07;110.43;117.88;115.68;122.34;98.45;98.46;98.57;101.62;100.78;110.13;112.59;116.95;115.82;118.88;117.97;124.14;80.9;84.46;84.53;82.66;86.23;88.03;89.45;91.87;119.01;115.94;117.13;115.71;115.18;116.29;116.85;114.16;111.48;105.96;112.5;124.65;121.1;120.24;121.68;116.16;112.44;111.65;111.56;110.01;110.58;110.82;110.8;125.66;121.95;124.31;128.82;121.71;117.99;117.31;116.39;117.46;113.8;113.5;112.66;145.14;140.38;143.71;148.25;132.78;126.39;125.23;129.29;138.31;120.43;119.32;114.12;110.55;111.09;107.87;112.82;132.67;132.87;135.57;135.91;137.46;139.69;140.98;135.14;125.39;121.54;122.43;120.62;120.13;120.38;125.61;123.22;179.21;169.42;180.29;169.31;169.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;8;9;7;7;10;13;9;12;13;13;6;12;9;9;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HV9_A:GLU.53-.;5HV9_A:ARG.54-.;5HV9_A:ARG.57-.;5HV9_A:ALA.58-.;5HV9_A:VAL.60-.;5HV9_A:ASN.61-.;5HV9_A:CYS.62-.;5HV9_A:SER.63-.;5HV9_A:GLU.64-.;5HV9_A:TYR.65-.;5HV9_A:LEU.68-.;5HV9_A:ARG.96-.;5HV9_A:TYR.99-.;5HV9_A:TYR.103-.;5HV9_A:ALA.107-.;5HV9_A:ARG.110-.;5HV9_A:LEU.111-.;5HV9_A:LEU.114-.;5HV9_C:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 153.93;145.33;143.27;148.39;141.54;144.23;154.68;161.32;170.3;151.61;143.09;151.86;161.76;117.58;124.45;144.13;134.21;138.68;136.43;151.58 153.92999267578125;145.3300018310547;143.27000427246094;148.38999938964844;141.5399932861328;144.22999572753906;154.6800079345703;161.32000732421875;170.3000030517578;151.61000061035156;143.08999633789062;151.86000061035156;161.75999450683594;117.58000183105469;124.45000457763672;144.1300048828125;134.20999145507812;138.6800079345703;136.42999267578125;151.5800018310547 116.95000457763672;117.58000183105469;118.5;124.45000457763672;118.5;122.77999877929688;117.58000183105469;114.13999557495117;112.44000244140625;115.75;116.38999938964844;117.38500213623047;118.5099983215332;118.5;120.43000030517578;115.18999481201172;117.31000518798828;118.5099983215332;120.43000030517578;119.06499862670898 False 20.0 20.0 0.0 0.0860483646392822 0.1275193691253662 3.0 0.3119 0.2892 11.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 3.5 1143.0 2.015477392239087 115.24788244586188 115.1999969482422 3.0 3.0 0.99 5HV9 True 0.0226999999999999 False True 5HV9_GSH_B 5hv9 2016-01-28 trimeric X-RAY DIFFRACTION LYASE 6.5 3.0 5hv9__1__1.A_2.A__2.B 5hv9 1 artifact 25 11 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.B A 2 5hv9__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 13.547700000000003;-20.672150000000002;-5.66985 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 11 2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_65_type:hydrophobic_contacts;2.A_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_33_type:hydrophobic_contacts;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A_103_92;2.A_64_53;2.A_110_99;2.A_65_54;2.A_61_50;2.A_57_46;1.A_36_25;1.A_33_22 1.A_25_14;1.A_26_15;1.A_28_17;1.A_29_18;1.A_30_19;1.A_32_21;1.A_33_22;1.A_36_25;1.A_43_32;1.A_44_33;1.A_45_34;1.A_46_35;1.A_52_41;1.A_56_45;1.A_59_48;2.A_57_46;2.A_61_50;2.A_62_51;2.A_64_53;2.A_65_54;2.A_96_85;2.A_99_88;2.A_103_92;2.A_110_99;2.A_114_103 15.0 0.69 18.0 1.08 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['49.85', '55.13', '59.73', '34.81', '34.81', '37.88', '50.25', '37.11', '38.51', '78.23', '78.20'] ['11.81', '10.66', '51.62', '5.67', '5.96', '18.57', '15.73', '6.71', '5.67', '11.31', '11.38'] ['21.96', '25.38', '3.83', '13.40', '7.26', '16.99', '29.65', '2.24', '9.51', '1.61', '1.22'] ['0.00', '0.00', '2.45', '0.00', '0.11', '0.00', '0.00', '0.08', '0.06', '0.70', '0.70'] ['-118.81', '120.94', '-42.89', '-139.02', '40.45', '29.51', '-99.80', '-136.74', '44.25', '-90.85', '89.36'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.87'] ['-3.53'] ['110.22'] ['HA2'] ['2.25'] ['0.51'] ['16'] Pass GSH -1074241 91 5HV9__B__GSH 0.829 0.245 145.92 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.179;0.161;0.231;0.207;0.193;0.29;0.221;0.312;0.417;0.392;0.309;0.247;0.196;0.167;0.195;0.242;0.27;0.229;0.305 -0.678;-0.882;-0.329;-0.094;-0.517;0.799;0.381;1.139;1.408;1.322;0.361;-0.203;-0.498;-0.767;-0.206;-0.242;0.019;-0.34;nan 0.942;0.92;0.965;0.975;0.981;0.94;0.964;0.958;0.93;0.921;0.971;0.883;0.901;0.963;0.891;0.907;0.929;0.823;0.835 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.43200000000000005 120.55;123.05;124.07;130.38;125.66;129.8;138.74;147.84;139.16;119.68;124.89;127.49;126.23;126.69;134.05;143.18;144.66;147.31;154.64;147.22;103.89;101.32;99.98;102.8;108.97;116.53;118.5;118.52;119.61;120.43;122.28;102.13;105.43;102.18;98.1;105.68;98.17;97.49;96.51;95.83;97.58;96.05;95.63;95.59;102.16;105.83;106.96;103.55;108.16;110.48;115.19;102.47;96.44;94.43;95.38;99.25;110.99;92.04;91.26;89.46;93.94;90.79;100.75;85.85;89.9;95.1;102.74;94.07;110.43;117.88;115.68;122.34;98.45;98.46;98.57;101.62;100.78;110.13;112.59;116.95;115.82;118.88;117.97;124.14;80.9;84.46;84.53;82.66;86.23;88.03;89.45;91.87;119.01;115.94;117.13;115.71;115.18;116.29;116.85;114.16;111.48;105.96;112.5;124.65;121.1;120.24;121.68;116.16;112.44;111.65;111.56;110.01;110.58;110.82;110.8;125.66;121.95;124.31;128.82;121.71;117.99;117.31;116.39;117.46;113.8;113.5;112.66;145.14;140.38;143.71;148.25;132.78;126.39;125.23;129.29;138.31;120.43;119.32;114.12;110.55;111.09;107.87;112.82;132.67;132.87;135.57;135.91;137.46;139.69;140.98;135.14;125.39;121.54;122.43;120.62;120.13;120.38;125.61;123.22;179.21;169.42;180.29;169.31;169.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;8;9;7;7;10;13;9;12;13;13;6;12;9;9;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 9;11;11;5;7;8;6;6;9;12;8;11;12;12;5;11;8;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HV9_A:GLU.53-.;5HV9_A:ARG.54-.;5HV9_A:ARG.57-.;5HV9_A:ALA.58-.;5HV9_A:VAL.60-.;5HV9_A:ASN.61-.;5HV9_A:CYS.62-.;5HV9_A:SER.63-.;5HV9_A:GLU.64-.;5HV9_A:TYR.65-.;5HV9_A:LEU.68-.;5HV9_A:ARG.96-.;5HV9_A:TYR.99-.;5HV9_A:TYR.103-.;5HV9_A:ALA.107-.;5HV9_A:ARG.110-.;5HV9_A:LEU.111-.;5HV9_A:LEU.114-.;5HV9_C:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 153.93;145.33;143.27;148.39;141.54;144.23;154.68;161.32;170.3;151.61;143.09;151.86;161.76;117.58;124.45;144.13;134.21;138.68;136.43;151.58 153.92999267578125;145.3300018310547;143.27000427246094;148.38999938964844;141.5399932861328;144.22999572753906;154.6800079345703;161.32000732421875;170.3000030517578;151.61000061035156;143.08999633789062;151.86000061035156;161.75999450683594;117.58000183105469;124.45000457763672;144.1300048828125;134.20999145507812;138.6800079345703;136.42999267578125;151.5800018310547 116.95000457763672;117.58000183105469;118.5;124.45000457763672;118.5;122.77999877929688;117.58000183105469;114.13999557495117;112.44000244140625;115.75;116.38999938964844;117.38500213623047;118.5099983215332;118.5;120.43000030517578;115.18999481201172;117.31000518798828;118.5099983215332;120.43000030517578;119.06499862670898 False 20.0 20.0 0.0 0.0860483646392822 0.1275193691253662 3.0 0.3119 0.2892 11.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 3.5 1143.0 2.015477392239087 115.24788244586188 115.1999969482422 3.0 3.0 0.99 5HV9 True 0.0226999999999999 False True 5HV9_GSH_B 5hv9 2016-01-28 trimeric X-RAY DIFFRACTION LYASE 6.5 3.0 5hv9__1__2.A_3.A__3.B 5hv9 1 artifact 25 10 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.B A 2 5hv9__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 5.66985;-13.547700000000003;-20.672150000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 10 3.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_65_type:hydrophobic_contacts;3.A_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;3.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;3.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;3.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;3.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_33_type:hydrophobic_contacts;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.A_61_50;3.A_57_46;3.A_103_92;3.A_65_54;3.A_110_99;2.A_36_25;2.A_33_22 2.A_25_14;2.A_26_15;2.A_28_17;2.A_29_18;2.A_30_19;2.A_32_21;2.A_33_22;2.A_36_25;2.A_43_32;2.A_44_33;2.A_45_34;2.A_46_35;2.A_52_41;2.A_56_45;2.A_59_48;3.A_57_46;3.A_61_50;3.A_62_51;3.A_64_53;3.A_65_54;3.A_96_85;3.A_99_88;3.A_103_92;3.A_110_99;3.A_114_103 15.0 0.69 18.0 1.08 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['49.85', '55.13', '59.73', '34.81', '34.81', '37.88', '50.25', '37.11', '38.51', '78.23', '78.20'] ['11.81', '10.66', '51.62', '5.67', '5.96', '18.57', '15.73', '6.71', '5.67', '11.31', '11.38'] ['21.96', '25.38', '3.83', '13.40', '7.26', '16.99', '29.65', '2.24', '9.51', '1.61', '1.22'] ['0.00', '0.00', '2.45', '0.00', '0.11', '0.00', '0.00', '0.08', '0.06', '0.70', '0.70'] ['-118.81', '120.94', '-42.89', '-139.02', '40.45', '29.51', '-99.80', '-136.74', '44.25', '-90.85', '89.36'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.87'] ['-3.53'] ['110.22'] ['HA2'] ['2.25'] ['0.51'] ['16'] Pass GSH -1078692 4 6KEN__C__GSH 0.972 0.08 18.45 1.0 20.0 1.0 AA 301.0 C 2.0 . True 0.072;0.068;0.064;0.088;0.079;0.068;0.069;0.079;0.085;0.082;0.078;0.078;0.091;0.09;0.081;0.057;0.079;0.079;0.096;0.063;0.082;0.071;0.077;0.075;0.064;0.088;0.072;0.073;0.07;0.072;0.074;0.082;0.092;0.092;0.084;0.07;0.076;0.078;0.067;0.073;0.072;0.086;0.072;0.083;0.079;0.069;0.07;0.085;0.069;0.064;0.063;0.067 -0.562;-0.795;-0.619;-0.112;-0.295;-0.679;-0.779;-0.331;0.126;-0.313;-0.409;-0.505;0.02;0.01;-0.682;-0.95;-0.317;-0.317;-0.034;-0.677;-0.531;-0.466;-0.369;-0.496;-0.6;-0.083;-0.662;-0.409;-0.596;-0.465;-0.41;-0.167;-0.139;-0.139;-0.348;-0.844;-0.137;-0.345;-0.812;-0.545;-0.465;-0.196;-0.465;-0.191;-0.479;-0.57;-0.715;-0.148;-0.342;-0.737;-0.879;-0.812 0.981;0.967;0.967;0.945;0.973;0.978;0.983;0.963;0.985;0.946;0.956;0.956;0.937;0.946;0.949;0.976;0.941;0.941;0.914;0.976;0.962;0.964;0.97;0.954;0.971;0.96;0.966;0.959;0.975;0.977;0.975;0.962;0.959;0.962;0.97;0.985;0.976;0.972;0.969;0.97;0.972;0.967;0.986;0.975;0.965;0.976;0.984;0.972;0.972;0.976;0.977;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;B;A 9;12;7;8;8;8;12;7;7;8;9;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;9;7;7;7;8;9;9;9;12;7;12;12;12 8;11;6;7;7;7;11;6;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;6;6;7;8;8;8;11;6;11;11;11 8;11;6;7;7;7;11;6;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;6;6;6;7;8;8;8;11;6;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6KEN_A:ASP.18-.;6KEN_A:ARG.20-.;6KEN_A:SER.21-.;6KEN_A:PRO.22-.;6KEN_A:PRO.23-.;6KEN_A:VAL.24-.;6KEN_A:ARG.25-.;6KEN_A:SER.26-.;6KEN_A:CYS.27-.;6KEN_A:VAL.43-.;6KEN_A:ASN.44-.;6KEN_A:LEU.45-.;6KEN_A:PHE.46-.;6KEN_A:GLY.48-.;6KEN_A:GLU.49-.;6KEN_A:GLN.50-.;6KEN_A:PHE.51-.;6KEN_A:PHE.55-.;6KEN_A:LEU.56-.;6KEN_A:ASN.59-.;6KEN_A:GLN.61-.;6KEN_A:HIS.62-.;6KEN_A:SER.63-.;6KEN_A:VAL.64-.;6KEN_A:PRO.65-.;6KEN_A:THR.66-.;6KEN_A:LEU.74-.;6KEN_A:THR.75-.;6KEN_A:ASP.76-.;6KEN_A:SER.77-.;6KEN_A:HIS.78-.;6KEN_A:ALA.79-.;6KEN_A:ILE.80-.;6KEN_A:LEU.81-.;6KEN_A:LEU.109-.;6KEN_A:GLU.112-.;6KEN_A:CYS.113-.;6KEN_A:PHE.117-.;6KEN_A:ARG.118-.;6KEN_A:ASP.120-.;6KEN_A:SER.121-.;6KEN_A:SER.125-.;6KEN_A:SER.172-.;6KEN_A:THR.176-.;6KEN_A:LEU.215-.;6KEN_B:ASN.107-.;6KEN_B:LEU.110-.;6KEN_B:PHE.111-.;6KEN_B:CYS.113-.;6KEN_B:PHE.115-.;6KEN_B:ARG.118-.;6KEN_B:ARG.119-. 0.0 0.0 3.0 0.0 0.0 False True C . 2.0 20.0 20.0 0.0 False 16.55539;17.25291;15.47116;15.81391;14.94357;19.17353;13.24105;16.81662;18.07937;15.16579;17.40623;20.29275;19.53358;14.95867;16.97863;20.70815;23.30928;26.16825;22.61419;24.56312 16.555387496948242;17.252910614013672;15.471159934997559;15.813910484313965;14.94356918334961;19.17353057861328;13.241049766540527;16.816619873046875;18.079370498657227;15.165790557861328;17.406230926513672;20.29275131225586;19.533580780029297;14.958669662475586;16.97863006591797;20.708148956298828;23.309280395507812;26.168249130249023;22.61418914794922;24.56311798095703 13.883780002593994;14.261294841766357;14.261294841766357;14.72923469543457;13.13139533996582;14.76222038269043;16.555387496948242;16.874794960021973;17.233771324157715;16.897624969482422;17.316930770874023;18.6524600982666;18.359394073486328;16.423681259155273;14.958669662475586;19.99445629119873;21.313709259033203;21.504589080810547;22.305938720703125;21.164318084716797 False 20.0 20.0 0.0 0.327193021774292 0.6493449211120605 1.75 0.2069 0.1729 1.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.02 0.45 4057.0 0.9594024816553516 23.52267587434497 21.079609870910645 1.75 1.75 ? 6KEN True 0.034 False False 6KEN_GSH_C 6ken 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.75 6ken__1__1.A_1.B__1.C 6ken 1 artifact 24 11 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.C AA 2 6ken__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.61185;-4.38885;6.98035 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_119_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.E;1.F AA;BA 3;3 1.A_117_106;1.A_50_39;1.A_64_53;1.A_78_67;1.A_62_51;1.A_76_65;1.A_77_66;1.B_114_103;1.B_119_108 1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.A_121_110;1.B_110_99;1.B_114_103;1.B_118_107 15.0 2.19 18.0 1.12 23.0 ['O11,C1', 'CD1,N2', 'C2,N3'] ['7201', '1901', '1637'] ['1.22', '1.34', '1.33'] ['0.03', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['2.27', '5.94', '5.52'] ['1.29', '1.46', '1.45'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['1.70'] ['-2.49'] ['108.04'] Fail GSH -1078693 5 6KEN__D__GSH 0.982 0.069 16.85 1.0 20.0 1.0 BA 301.0 D 2.0 . 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6KEN_A:ASN.107-.;6KEN_A:LEU.110-.;6KEN_A:PHE.111-.;6KEN_A:CYS.113-.;6KEN_A:PHE.115-.;6KEN_A:ARG.118-.;6KEN_A:ARG.119-.;6KEN_B:ASP.18-.;6KEN_B:ARG.20-.;6KEN_B:SER.21-.;6KEN_B:PRO.22-.;6KEN_B:PRO.23-.;6KEN_B:VAL.24-.;6KEN_B:ARG.25-.;6KEN_B:SER.26-.;6KEN_B:CYS.27-.;6KEN_B:VAL.43-.;6KEN_B:LEU.45-.;6KEN_B:PHE.46-.;6KEN_B:GLY.48-.;6KEN_B:GLN.50-.;6KEN_B:PHE.51-.;6KEN_B:PHE.55-.;6KEN_B:LEU.56-.;6KEN_B:ASN.59-.;6KEN_B:GLN.61-.;6KEN_B:HIS.62-.;6KEN_B:SER.63-.;6KEN_B:VAL.64-.;6KEN_B:PRO.65-.;6KEN_B:THR.66-.;6KEN_B:LEU.74-.;6KEN_B:THR.75-.;6KEN_B:ASP.76-.;6KEN_B:SER.77-.;6KEN_B:HIS.78-.;6KEN_B:ALA.79-.;6KEN_B:ILE.80-.;6KEN_B:LEU.81-.;6KEN_B:LEU.109-.;6KEN_B:GLU.112-.;6KEN_B:CYS.113-.;6KEN_B:PHE.117-.;6KEN_B:ARG.118-.;6KEN_B:ASP.120-.;6KEN_B:SER.121-.;6KEN_B:SER.125-.;6KEN_B:SER.172-.;6KEN_B:THR.176-.;6KEN_B:LEU.215-. 0.0 0.0 2.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 13.22785;14.94589;13.26879;13.50052;12.46522;15.95241;16.37895;18.20782;15.39145;17.43139;16.84511;16.7808;17.39665;17.08043;17.69306;17.99852;16.27078;23.58524;20.36668;22.17801 13.227849960327148;14.945889472961426;13.268790245056152;13.500519752502441;12.46522045135498;15.952408790588379;16.378948211669922;18.20781898498535;15.391449928283691;17.43138885498047;16.845108032226562;16.780799865722656;17.396650314331055;17.08043098449707;17.69305992126465;17.998517990112305;16.270780563354492;23.58523941040039;20.366680145263672;22.178009033203125 13.048850059509277;13.170449256896973;12.794459342956543;12.81592082977295;12.794459342956543;13.57394552230835;13.521774768829346;14.634119987487793;15.51846981048584;14.638670444488525;15.524529457092285;16.328689575195312;15.952408790588379;14.806468963623047;14.628005504608154;17.41401958465576;18.017148971557617;17.94800853729248;17.998517990112305;19.021650314331055 False 20.0 20.0 0.0 0.3054332733154297 0.6493449211120605 1.75 0.2069 0.1729 1.94 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.02 0.45 4057.0 0.9594024816553516 23.52267587434497 21.079609870910645 1.75 1.75 ? 6KEN True 0.034 False True 6KEN_GSH_D 6ken 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.75 6ken__1__1.A_1.B__1.D 6ken 1 artifact 22 11 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.D BA 2 6ken__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 8.2186;5.0544;20.433749999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 11 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.E;1.F AA;BA 3;3 1.B_75_64;1.B_117_106;1.B_77_66;1.B_76_65;1.B_50_39;1.B_78_67;1.B_62_51;1.B_64_53;1.A_114_103 1.A_110_99;1.A_114_103;1.A_118_107;1.B_20_9;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106 15.0 2.22 18.0 1.55 23.0 ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.21', '5.79', '-2.10', '5.62'] ['1.55', '1.46', '1.19', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '34', '303'] ['113.38', '113.84', '114.19', '112.74'] ['3.41', '2.33', '1.12', '3.47'] ['0.01', '1.71', '1.49', '0.15'] ['2.11', '-2.49', '-4.09', '2.11'] ['120.58', '108.03', '109.60', '120.06'] Pass GSH -1083188 1839 5FT3__C__GSH 0.953 0.091 20.49 1.0 20.0 1.0 A 1221.0 C 2.0 . 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5FT3_A:TYR.7-.;5FT3_A:THR.8-.;5FT3_A:LEU.9-.;5FT3_A:HIS.10-.;5FT3_A:VAL.11-.;5FT3_A:SER.12-.;5FT3_A:PRO.13-.;5FT3_A:PRO.14-.;5FT3_A:CYS.15-.;5FT3_A:ARG.16-.;5FT3_A:ALA.17-.;5FT3_A:VAL.18-.;5FT3_A:VAL.34-.;5FT3_A:ASN.35-.;5FT3_A:LEU.36-.;5FT3_A:LEU.37-.;5FT3_A:LYS.39-.;5FT3_A:HIS.41-.;5FT3_A:LEU.42-.;5FT3_A:PHE.46-.;5FT3_A:MET.47-.;5FT3_A:ASN.50-.;5FT3_A:GLN.52-.;5FT3_A:HIS.53-.;5FT3_A:THR.54-.;5FT3_A:VAL.55-.;5FT3_A:PRO.56-.;5FT3_A:VAL.57-.;5FT3_A:CYS.66-.;5FT3_A:GLU.67-.;5FT3_A:SER.68-.;5FT3_A:HIS.69-.;5FT3_A:ALA.70-.;5FT3_A:ILE.71-.;5FT3_A:MET.72-.;5FT3_A:LEU.100-.;5FT3_A:GLU.103-.;5FT3_A:SER.104-.;5FT3_A:GLY.105-.;5FT3_A:PHE.108-.;5FT3_A:ALA.109-.;5FT3_A:LEU.111-.;5FT3_A:ARG.112-.;5FT3_A:GLU.116-.;5FT3_A:LEU.119-.;5FT3_A:PHE.120-.;5FT3_A:SER.161-.;5FT3_A:SER.164-.;5FT3_A:SER.168-.;5FT3_A:VAL.207-.;5FT3_B:ASN.97-.;5FT3_B:ALA.98-.;5FT3_B:ALA.99-.;5FT3_B:LEU.100-.;5FT3_B:HIS.101-.;5FT3_B:PHE.102-.;5FT3_B:GLU.103-.;5FT3_B:SER.104-.;5FT3_B:GLY.105-.;5FT3_B:VAL.106-.;5FT3_B:ARG.110-.;5FT3_B:TYR.133-.;5FT3_B:LEU.140-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 22.27;18.87;18.33;13.11;19.68;23.01;18.83;16.01;16.57;16.03;20.1;18.56;17.59;20.77;23.08;18.81;21.24;24.96;33.3;28.71;26.45;26.45;22.38;27.35;27.35;22.32;22.32;18.96;23.85;24.65;24.65;27.43;22.31;25.21;25.21 22.270000457763672;18.869998931884766;18.329999923706055;13.110000610351562;19.68000030517578;23.010000228881836;18.829999923706055;16.010000228881836;16.56999969482422;16.030000686645508;20.100000381469727;18.559999465942383;17.59000015258789;20.770000457763672;23.079999923706055;18.809999465942383;21.240001678466797;24.959999084472656;33.29999923706055;28.71000099182129;26.44999885559082;26.44999885559082;22.3799991607666;27.349998474121094;27.349998474121094;22.31999969482422;22.31999969482422;18.959999084472656;23.849998474121094;24.649999618530273;24.649999618530273;27.43000030517578;22.309999465942383;25.21000099182129;25.21000099182129 12.605000495910645;13.824999809265137;13.869999885559082;13.78000020980835;12.75;15.600000381469727;17.399999618530273;18.610000610351562;19.730000495910645;18.585000038146973;19.14000129699707;21.110000610351562;20.725000381469727;18.059999465942383;16.839999198913574;22.31999969482422;23.299999237060547;22.540000915527344;23.81999969482422;22.349998474121094;12.5;12.550000190734863;14.164999961853027;16.05500030517578;14.510000228881836;16.329999923706055;17.630000114440918;17.469999313354492;20.149999618530273;19.46000099182129;17.329999923706055;14.660000801086426;23.010000228881836;23.299999237060547;22.31999969482422 False 35.0 20.0 0.0 0.303788423538208 0.5548450946807861 1.43 0.1740 0.1339 4.56 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 2.28 4089.0 1.2308447941198213 20.53696590294145 16.780000686645508 1.431 1.43 2.10 5FT3 True 0.0401 False True 5FT3_GSH_C 5ft3 2016-01-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.431 5ft3__1__1.A__1.C 5ft3 1 artifact 29 16 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.C A 2 5ft3__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -3.0621;15.28125;18.592750000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 29 16 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_112_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_14_type:hydrophobic_contacts;1.A_108_type:hydrophobic_contacts;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.E A 3 1.A_53_50;1.A_68_65;1.A_14_11;1.A_67_64;1.A_69_66;1.A_55_52;1.A_112_109;1.A_41_38;1.A_108_105 1.A_9_6;1.A_11_8;1.A_12_9;1.A_13_10;1.A_14_11;1.A_15_12;1.A_36_33;1.A_41_38;1.A_42_39;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_103_100;1.A_104_101;1.A_108_105;1.A_112_109;1.A_116_113;1.A_120_117;1.B_98_97;1.B_101_100;1.B_102_101;1.B_105_104;1.B_106_105 15.0 1.85 18.0 1.29 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['4.41', '-2.72', '4.23', '-2.01'] ['1.43', '1.50', '1.42', '1.77'] ['O12,C1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '34', '303'] ['113.38', '114.19', '112.74'] ['3.41', '1.12', '3.47'] ['0.11', '0.58', '0.01'] ['2.06', '-2.25', '2.25'] ['120.39', '111.67', '120.56'] Pass GSH -1083189 1840 5FT3__D__GSH 0.958 0.078 17.1 1.0 20.0 1.0 B 1222.0 D 2.0 . True 0.09;0.093;0.103;0.086;0.092;0.092;0.1;0.108;0.07;0.128;0.086;0.07;0.053;0.057;0.074;0.073;0.074;0.084;0.097;0.093;0.063;0.045;0.055;0.095;0.055;0.069;0.07;0.07;0.072;0.077;0.093;0.113;0.048;0.084;0.095;0.087;0.103;0.115;0.095;0.11;0.099;0.098;0.075;0.075;0.101;0.073;0.083;0.085;0.086;0.113;0.101;0.072;0.075 -0.046;0.262;0.274;0.149;-0.401;0.08;0.391;0.661;-0.638;1.458;-0.087;-0.569;-0.991;-0.622;-0.269;-0.291;0.003;-0.396;0.36;0.21;-0.691;-1.322;-0.673;0.184;-0.835;-0.448;-0.613;-0.377;-0.279;-0.27;0.15;0.811;-0.817;-0.525;0.141;-0.041;0.507;0.842;0.114;0.636;-0.293;0.201;-0.137;-0.2;0.458;-0.479;-0.413;-0.509;-0.087;1.006;0.261;-0.321;-0.33 0.978;0.974;0.986;0.976;0.955;0.979;0.976;0.968;0.982;0.931;0.968;0.973;0.978;0.976;0.98;0.987;0.988;0.976;0.972;0.982;0.945;0.983;0.982;0.98;0.98;0.976;0.956;0.955;0.971;0.975;0.97;0.985;0.993;0.98;0.967;0.967;0.98;0.984;0.991;0.983;0.951;0.986;0.984;0.969;0.968;0.977;0.958;0.956;0.948;0.935;0.975;0.982;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.64;10.28;10.19;10.75;10.17;10.89;12.19;12.21;9.16;10.57;9.3;11.19;10.83;8.64;8.53;8.61;11.31;8.86;9.44;11.62;9.85;12.8;10.98;9.95;10.52;9.84;10.65;11.89;12.4;14.27;13.43;17.14;16.27;16.69;9.91;11.34;10.63;12.43;12.56;14.58;15.05;18.32;17.13;9.65;9.74;10.04;12.09;11.75;14.05;10.61;11.32;11.13;13.0;11.09;10.48;9.99;11.83;11.06;11.45;12.63;9.79;10.49;10.55;11.28;10.53;10.28;11.42;12.33;12.84;11.94;16.29;12.91;15.55;13.55;13.01;20.68;18.25;23.52;20.52;21.07;26.32;23.82;24.26;11.77;12.22;12.91;14.28;14.6;13.31;14.96;15.9;12.43;14.84;14.72;15.0;23.86;28.48;33.46;34.42;13.68;14.17;12.76;13.92;14.56;16.35;16.74;11.7;12.5;11.8;11.76;13.35;17.42;9.62;9.97;9.9;11.25;12.43;12.02;12.45;9.4;10.1;10.22;11.61;10.88;13.31;11.09;9.45;9.03;10.43;11.35;11.36;12.57;10.1;10.95;8.91;12.1;10.64;11.01;11.7;11.31;10.18;12.43;11.42;10.32;10.37;8.92;11.42;10.7;9.33;10.56;12.59;12.52;10.25;10.64;11.66;13.8;15.61;21.62;25.21;17.35;18.18;17.64;17.73;16.84;20.8;19.62;19.42;25.13;25.21;23.22;11.06;11.56;10.77;11.89;11.72;13.63;13.09;13.3;13.49;14.78;10.85;13.77;12.37;14.61;14.42;14.63;18.68;15.71;13.19;11.07;11.93;14.21;12.59;12.05;12.63;16.05;12.59;16.45;14.7;14.22;13.18;12.98;13.42;14.91;11.8;14.53;15.18;14.54;15.27;14.81;14.08;15.77;18.05;14.6;19.67;16.08;13.45;14.28;11.5;13.94;18.83;19.55;18.66;20.26;22.65;22.78;11.7;11.2;10.99;12.64;11.73;14.14;14.44;11.79;10.96;10.32;12.6;11.61;13.95;12.94;9.46;10.84;11.41;11.08;11.75;11.71;10.09;10.95;11.53;10.36;11.58;10.36;13.13;12.37;11.66;11.35;10.93;12.07;13.34;15.13;12.55;11.39;10.99;11.84;10.11;11.33;13.98;13.98;15.51;9.72;9.28;9.66;9.76;12.66;13.26;9.25;10.3;9.41;11.43;10.42;12.08;12.4;16.93;15.01;15.56;8.35;8.0;9.56;9.81;9.84;8.98;10.22;9.69;11.54;9.1;10.32;11.67;10.92;9.37;9.85;9.96;10.53;10.7;10.55;12.51;14.51;10.74;9.37;9.62;9.92;9.92;9.94;13.58;12.5;10.49;11.56;12.73;13.07;12.05;16.49;15.65;17.54;16.66;10.29;9.76;10.35;12.24;11.68;12.65;10.42;9.85;9.97;13.78;10.05;10.59;11.24;10.31;10.71;12.23;14.92;15.95;18.13;18.22;18.65;10.63;11.15;10.64;11.31;13.29;11.24;12.28;12.75;12.42;13.44;13.97;15.71;15.62;11.05;12.21;11.48;14.07;15.35;19.76;22.14;26.2;28.52;31.01;31.51;15.84;15.23;17.18;20.58;17.11;26.69;29.08;32.5;39.92;17.51;18.83;20.61;22.68;19.25;22.77;28.89;24.05;22.3;25.48;25.62;31.76;23.46;25.07;30.68;27.2;34.39;31.42;36.47;10.21;9.99;9.49;11.48;15.94;17.8;10.42;12.28;11.09;12.03;12.15;13.74;13.37;13.5;14.66;16.35;14.86;15.42;16.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;11;12;10;7;5;8;12;13;9;9;8;7;8;8;7;12;6;8;8;9;11;9;12;9;10;11;8;8;8;8;7;10;7;11;6;9;9;9;10;7;5;12;6;9;12;10;9;12;7;7;8 8;5;10;11;9;6;4;7;11;12;8;8;7;6;7;7;6;11;5;7;7;8;10;8;11;8;9;10;7;7;7;7;6;9;6;10;5;8;8;8;9;6;4;11;5;8;11;9;8;11;6;6;7 8;5;10;11;9;6;4;7;11;12;8;8;7;6;7;7;6;11;5;7;7;8;10;8;11;8;9;10;7;7;7;7;6;9;6;10;5;8;8;8;9;6;4;11;5;8;11;9;8;11;6;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5FT3_A:ASN.97-.;5FT3_A:ALA.98-.;5FT3_A:HIS.101-.;5FT3_A:PHE.102-.;5FT3_A:GLU.103-.;5FT3_A:SER.104-.;5FT3_A:GLY.105-.;5FT3_A:VAL.106-.;5FT3_A:ARG.110-.;5FT3_A:TYR.133-.;5FT3_A:LEU.140-.;5FT3_B:LEU.9-.;5FT3_B:VAL.11-.;5FT3_B:SER.12-.;5FT3_B:PRO.13-.;5FT3_B:PRO.14-.;5FT3_B:CYS.15-.;5FT3_B:ARG.16-.;5FT3_B:ALA.17-.;5FT3_B:VAL.18-.;5FT3_B:VAL.34-.;5FT3_B:LEU.36-.;5FT3_B:HIS.41-.;5FT3_B:LEU.42-.;5FT3_B:PHE.46-.;5FT3_B:ASN.50-.;5FT3_B:GLN.52-.;5FT3_B:HIS.53-.;5FT3_B:THR.54-.;5FT3_B:VAL.55-.;5FT3_B:PRO.56-.;5FT3_B:VAL.57-.;5FT3_B:CYS.66-.;5FT3_B:GLU.67-.;5FT3_B:SER.68-.;5FT3_B:HIS.69-.;5FT3_B:ALA.70-.;5FT3_B:ILE.71-.;5FT3_B:MET.72-.;5FT3_B:LEU.100-.;5FT3_B:GLU.103-.;5FT3_B:SER.104-.;5FT3_B:GLY.105-.;5FT3_B:PHE.108-.;5FT3_B:ALA.109-.;5FT3_B:LEU.111-.;5FT3_B:ARG.112-.;5FT3_B:GLU.116-.;5FT3_B:LEU.119-.;5FT3_B:PHE.120-.;5FT3_B:SER.161-.;5FT3_B:SER.164-.;5FT3_B:VAL.207-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 18.24;14.04;13.33;16.14;13.17;17.13;17.68;15.07;16.35;14.28;15.4;14.84;15.02;17.12;22.07;16.79;18.27;20.35;25.07;21.62 18.240001678466797;14.039999961853027;13.329999923706055;16.14000129699707;13.170000076293945;17.130001068115234;17.68000030517578;15.069999694824219;16.349998474121094;14.279999732971191;15.399999618530273;14.84000015258789;15.020000457763672;17.1200008392334;22.06999969482422;16.790000915527344;18.270000457763672;20.349998474121094;25.06999969482422;21.6200008392334 12.079999923706055;12.399999618530273;12.154999732971191;12.229999542236328;12.069999694824219;13.170000076293945;14.009999752044678;14.279999732971191;15.510000228881836;14.074999809265137;14.609999656677246;15.674999713897705;14.84000015258789;14.054999828338623;14.279999732971191;18.15000057220459;17.950000762939453;17.925000190734863;18.170000076293945;18.2450008392334 False 20.0 20.0 0.0 0.2352387905120849 0.5548450946807861 1.43 0.1740 0.1339 4.56 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.96 2.28 4089.0 1.2308447941198213 20.53696590294145 16.780000686645508 1.431 1.43 2.10 5FT3 True 0.0401 False True 5FT3_GSH_D 5ft3 2016-01-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.431 5ft3__1__1.B__1.D 5ft3 1 artifact 23 17 1.B B 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.D B 2 5ft3__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -1.9445000000000001;-5.77775;13.449449999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 17 1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_112_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_14_type:hydrophobic_contacts;1.B_108_type:hydrophobic_contacts;1.B_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q5PY77 1.F;1.E B;A 3;3 1.B_69_68;1.B_112_111;1.B_53_52;1.B_55_54;1.B_41_40;1.B_108_107;1.B_14_13;1.B_67_66;1.B_68_67 1.A_101_98;1.A_102_99;1.A_105_102;1.B_12_11;1.B_13_12;1.B_14_13;1.B_36_35;1.B_41_40;1.B_42_41;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_103_102;1.B_104_103;1.B_108_107;1.B_112_111;1.B_116_115 15.0 1.86 18.0 1.44 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.46'] ['18.01'] ['0.10'] ['4.86'] ['131.76'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['4.27', '-2.88', '4.35', '-2.06'] ['1.43', '1.49', '1.43', '1.77'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '29', '1899', '34', '303'] ['113.38', '113.84', '122.95', '114.19', '112.74'] ['3.41', '2.33', '1.69', '1.12', '3.47'] ['0.06', '0.74', '0.01', '0.62', '0.04'] ['2.04', '-2.08', '-2.18', '-3.32', '2.05'] ['120.34', '109.00', '119.27', '110.47', '119.88'] Pass GSH -1084375 52 5BQG__C__GSH 0.987 0.071 10.11 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.084;0.069;0.079;0.09;0.091;0.095;0.102;0.095;0.086;0.105;0.106;0.09;0.069;0.086;0.066;0.079;0.076;0.067;0.068;0.067;0.065;0.057;0.065;0.134 -0.525;-0.656;-0.298;-0.292;0.213;0.116;-0.085;0.05;-0.201;-0.2;0.531;-0.292;-0.396;0.166;-0.446;-0.297;-0.535;-0.422;-0.541;-0.398;-0.48;-0.636;-0.701;nan 0.962;0.985;0.978;0.985;0.988;0.984;0.969;0.984;0.989;0.985;0.976;0.975;0.984;0.976;0.967;0.973;0.977;0.976;0.972;0.979;0.979;0.977;0.979;0.919 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9833333333333333 10.12;10.72;9.45;9.82;11.93;13.36;22.92;25.78;21.71;9.31;9.23;9.46;8.93;10.81;11.14;11.89;11.18;10.55;10.68;12.61;9.23;8.66;8.17;9.98;8.86;12.25;14.49;16.0;7.69;7.7;7.85;8.8;7.34;9.22;9.46;9.78;10.58;11.04;12.74;8.02;7.86;7.71;8.53;9.82;7.74;7.37;8.55;8.89;7.89;8.28;9.01;10.24;9.23;9.68;7.89;7.79;7.51;7.97;8.76;10.05;11.29;12.3;12.74;12.98;13.36;7.41;6.83;7.79;7.95;7.03;7.9;9.0;9.28;7.9;7.2;7.26;7.83;8.71;10.82;9.35;9.68;8.12;7.76;7.46;9.39;7.54;8.17;9.54;9.41;10.42;7.08;7.65;7.41;8.38;8.3;8.58;9.72;9.19;8.52;8.41;9.66;8.9;8.92;9.53;7.74;8.03;8.97;8.65;9.62;9.04;8.61;10.32;8.89;8.13;8.13;8.79;8.44;8.99;10.01;9.89;10.84;11.72;10.66;9.2;10.06;9.23;9.76;9.33;8.9;9.18;15.66;15.29;13.47;13.8;18.35;21.85;19.13;11.36;11.68;11.72;12.42;12.41;14.6;13.93;17.31;11.2;10.04;11.32;11.32;8.69;9.65;9.55;10.44;11.17;11.28;12.19;10.39;11.1;12.7;12.55;14.05;15.64;11.77;11.98;10.3;11.55;13.93;16.85;17.59;11.01;10.53;10.62;11.28;11.08;13.35;14.15;10.67;10.44;10.06;10.1;10.46;9.47;10.19;11.0;10.66;11.0;10.97;14.87;12.01;12.3;12.46;13.65;14.49;17.01;19.7;9.45;9.06;9.71;11.18;10.47;9.77;10.99;12.5;14.34;19.85;22.36;30.27;22.84;20.33;24.65;29.14;21.64;19.95;24.88;22.82;32.98;27.16;22.89;27.08;28.43;35.2;32.55;30.08;26.61;27.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQG_A:GLU.68-.;5BQG_A:ARG.69-.;5BQG_A:LEU.71-.;5BQG_A:ARG.72-.;5BQG_A:ALA.73-.;5BQG_A:HIS.74-.;5BQG_A:ARG.75-.;5BQG_A:ASN.76-.;5BQG_A:ASP.77-.;5BQG_A:GLU.79-.;5BQG_A:THR.80-.;5BQG_A:ARG.112-.;5BQG_A:HIS.115-.;5BQG_A:TYR.119-.;5BQG_A:PRO.126-.;5BQG_A:ILE.127-.;5BQG_A:ARG.128-.;5BQG_A:SER.129-.;5BQG_A:VAL.130-.;5BQG_A:THR.131-.;5BQG_A:TYR.132-.;5BQG_A:THR.133-.;5BQG_A:GLN.136-.;5BQG_B:4UJ..-. 1.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.31;9.31;11.19;11.97;11.8;10.26;9.4;8.67;10.68;8.76;8.69;8.23;9.9;11.03;11.96;8.68;10.71;10.09;10.28;10.26 10.3100004196167;9.3100004196167;11.190000534057617;11.969999313354492;11.800000190734863;10.260000228881836;9.399999618530273;8.670000076293945;10.680000305175781;8.760000228881836;8.690000534057617;8.229999542236328;9.899999618530273;11.029999732971191;11.960000038146973;8.680000305175781;10.710000038146973;10.09000015258789;10.279999732971191;10.260000228881836 10.070000171661377;10.260000228881836;10.295000076293945;10.660000801086426;10.260000228881836;10.535000324249268;10.660000801086426;10.555000305175781;10.075000286102295;10.680000305175781;10.65000057220459;10.390000343322754;10.300000190734863;11.0;11.190000534057617;10.269999980926514;9.899999618530273;9.434999942779541;9.399999618530273;9.40999984741211 False 20.0 20.0 0.0 0.1133539676666259 0.5849568843841553 1.44 0.1688 0.15 2.26 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 6.76 1432.0 1.0034157852312906 18.865078981500787 13.360000610351562 1.436 1.4 2.8 5BQG True 0.0188 False True 5BQG_GSH_C 5bqg 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 1.436 5bqg__1__1.A_2.A__1.B_1.C 5bqg 1 holo 39 17 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 5bqg__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.1234;8.9297;30.158599999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.H;1.B A;A 8;2 1.A_128_121;1.A_132_125;1.A_76_69;1.A_79_72;1.A_75_68;1.A_119_112;2.A_40_33;2.A_74_67 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 0.71 18.0 0.71 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.02'] ['51.59'] ['1.09'] ['3.81'] ['45.62'] Some GSH -1084379 56 5BQG__C__GSH 0.987 0.071 10.11 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.084;0.069;0.079;0.09;0.091;0.095;0.102;0.095;0.086;0.105;0.106;0.09;0.069;0.086;0.066;0.079;0.076;0.067;0.068;0.067;0.065;0.057;0.065;0.134 -0.525;-0.656;-0.298;-0.292;0.213;0.116;-0.085;0.05;-0.201;-0.2;0.531;-0.292;-0.396;0.166;-0.446;-0.297;-0.535;-0.422;-0.541;-0.398;-0.48;-0.636;-0.701;nan 0.962;0.985;0.978;0.985;0.988;0.984;0.969;0.984;0.989;0.985;0.976;0.975;0.984;0.976;0.967;0.973;0.977;0.976;0.972;0.979;0.979;0.977;0.979;0.919 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9833333333333333 10.12;10.72;9.45;9.82;11.93;13.36;22.92;25.78;21.71;9.31;9.23;9.46;8.93;10.81;11.14;11.89;11.18;10.55;10.68;12.61;9.23;8.66;8.17;9.98;8.86;12.25;14.49;16.0;7.69;7.7;7.85;8.8;7.34;9.22;9.46;9.78;10.58;11.04;12.74;8.02;7.86;7.71;8.53;9.82;7.74;7.37;8.55;8.89;7.89;8.28;9.01;10.24;9.23;9.68;7.89;7.79;7.51;7.97;8.76;10.05;11.29;12.3;12.74;12.98;13.36;7.41;6.83;7.79;7.95;7.03;7.9;9.0;9.28;7.9;7.2;7.26;7.83;8.71;10.82;9.35;9.68;8.12;7.76;7.46;9.39;7.54;8.17;9.54;9.41;10.42;7.08;7.65;7.41;8.38;8.3;8.58;9.72;9.19;8.52;8.41;9.66;8.9;8.92;9.53;7.74;8.03;8.97;8.65;9.62;9.04;8.61;10.32;8.89;8.13;8.13;8.79;8.44;8.99;10.01;9.89;10.84;11.72;10.66;9.2;10.06;9.23;9.76;9.33;8.9;9.18;15.66;15.29;13.47;13.8;18.35;21.85;19.13;11.36;11.68;11.72;12.42;12.41;14.6;13.93;17.31;11.2;10.04;11.32;11.32;8.69;9.65;9.55;10.44;11.17;11.28;12.19;10.39;11.1;12.7;12.55;14.05;15.64;11.77;11.98;10.3;11.55;13.93;16.85;17.59;11.01;10.53;10.62;11.28;11.08;13.35;14.15;10.67;10.44;10.06;10.1;10.46;9.47;10.19;11.0;10.66;11.0;10.97;14.87;12.01;12.3;12.46;13.65;14.49;17.01;19.7;9.45;9.06;9.71;11.18;10.47;9.77;10.99;12.5;14.34;19.85;22.36;30.27;22.84;20.33;24.65;29.14;21.64;19.95;24.88;22.82;32.98;27.16;22.89;27.08;28.43;35.2;32.55;30.08;26.61;27.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQG_A:GLU.68-.;5BQG_A:ARG.69-.;5BQG_A:LEU.71-.;5BQG_A:ARG.72-.;5BQG_A:ALA.73-.;5BQG_A:HIS.74-.;5BQG_A:ARG.75-.;5BQG_A:ASN.76-.;5BQG_A:ASP.77-.;5BQG_A:GLU.79-.;5BQG_A:THR.80-.;5BQG_A:ARG.112-.;5BQG_A:HIS.115-.;5BQG_A:TYR.119-.;5BQG_A:PRO.126-.;5BQG_A:ILE.127-.;5BQG_A:ARG.128-.;5BQG_A:SER.129-.;5BQG_A:VAL.130-.;5BQG_A:THR.131-.;5BQG_A:TYR.132-.;5BQG_A:THR.133-.;5BQG_A:GLN.136-.;5BQG_B:4UJ..-. 1.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.31;9.31;11.19;11.97;11.8;10.26;9.4;8.67;10.68;8.76;8.69;8.23;9.9;11.03;11.96;8.68;10.71;10.09;10.28;10.26 10.3100004196167;9.3100004196167;11.190000534057617;11.969999313354492;11.800000190734863;10.260000228881836;9.399999618530273;8.670000076293945;10.680000305175781;8.760000228881836;8.690000534057617;8.229999542236328;9.899999618530273;11.029999732971191;11.960000038146973;8.680000305175781;10.710000038146973;10.09000015258789;10.279999732971191;10.260000228881836 10.070000171661377;10.260000228881836;10.295000076293945;10.660000801086426;10.260000228881836;10.535000324249268;10.660000801086426;10.555000305175781;10.075000286102295;10.680000305175781;10.65000057220459;10.390000343322754;10.300000190734863;11.0;11.190000534057617;10.269999980926514;9.899999618530273;9.434999942779541;9.399999618530273;9.40999984741211 False 20.0 20.0 0.0 0.1133539676666259 0.5849568843841553 1.44 0.1688 0.15 2.26 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 6.76 1432.0 1.0034157852312906 18.865078981500787 13.360000610351562 1.436 1.4 2.8 5BQG True 0.0188 False True 5BQG_GSH_C 5bqg 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 1.436 5bqg__1__2.A_3.A__2.B_2.C 5bqg 1 holo 39 17 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 5bqg__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.794950000000002;2.5703;30.158599999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.H A;A 2;8 2.A_128_121;2.A_79_72;2.A_132_125;2.A_119_112;2.A_75_68;2.A_76_69;3.A_40_33;3.A_74_67 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 0.71 18.0 0.71 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.02'] ['51.59'] ['1.09'] ['3.81'] ['45.62'] Some GSH -1084383 60 5BQG__C__GSH 0.987 0.071 10.11 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.084;0.069;0.079;0.09;0.091;0.095;0.102;0.095;0.086;0.105;0.106;0.09;0.069;0.086;0.066;0.079;0.076;0.067;0.068;0.067;0.065;0.057;0.065;0.134 -0.525;-0.656;-0.298;-0.292;0.213;0.116;-0.085;0.05;-0.201;-0.2;0.531;-0.292;-0.396;0.166;-0.446;-0.297;-0.535;-0.422;-0.541;-0.398;-0.48;-0.636;-0.701;nan 0.962;0.985;0.978;0.985;0.988;0.984;0.969;0.984;0.989;0.985;0.976;0.975;0.984;0.976;0.967;0.973;0.977;0.976;0.972;0.979;0.979;0.977;0.979;0.919 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9833333333333333 10.12;10.72;9.45;9.82;11.93;13.36;22.92;25.78;21.71;9.31;9.23;9.46;8.93;10.81;11.14;11.89;11.18;10.55;10.68;12.61;9.23;8.66;8.17;9.98;8.86;12.25;14.49;16.0;7.69;7.7;7.85;8.8;7.34;9.22;9.46;9.78;10.58;11.04;12.74;8.02;7.86;7.71;8.53;9.82;7.74;7.37;8.55;8.89;7.89;8.28;9.01;10.24;9.23;9.68;7.89;7.79;7.51;7.97;8.76;10.05;11.29;12.3;12.74;12.98;13.36;7.41;6.83;7.79;7.95;7.03;7.9;9.0;9.28;7.9;7.2;7.26;7.83;8.71;10.82;9.35;9.68;8.12;7.76;7.46;9.39;7.54;8.17;9.54;9.41;10.42;7.08;7.65;7.41;8.38;8.3;8.58;9.72;9.19;8.52;8.41;9.66;8.9;8.92;9.53;7.74;8.03;8.97;8.65;9.62;9.04;8.61;10.32;8.89;8.13;8.13;8.79;8.44;8.99;10.01;9.89;10.84;11.72;10.66;9.2;10.06;9.23;9.76;9.33;8.9;9.18;15.66;15.29;13.47;13.8;18.35;21.85;19.13;11.36;11.68;11.72;12.42;12.41;14.6;13.93;17.31;11.2;10.04;11.32;11.32;8.69;9.65;9.55;10.44;11.17;11.28;12.19;10.39;11.1;12.7;12.55;14.05;15.64;11.77;11.98;10.3;11.55;13.93;16.85;17.59;11.01;10.53;10.62;11.28;11.08;13.35;14.15;10.67;10.44;10.06;10.1;10.46;9.47;10.19;11.0;10.66;11.0;10.97;14.87;12.01;12.3;12.46;13.65;14.49;17.01;19.7;9.45;9.06;9.71;11.18;10.47;9.77;10.99;12.5;14.34;19.85;22.36;30.27;22.84;20.33;24.65;29.14;21.64;19.95;24.88;22.82;32.98;27.16;22.89;27.08;28.43;35.2;32.55;30.08;26.61;27.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5BQG_A:GLU.68-.;5BQG_A:ARG.69-.;5BQG_A:LEU.71-.;5BQG_A:ARG.72-.;5BQG_A:ALA.73-.;5BQG_A:HIS.74-.;5BQG_A:ARG.75-.;5BQG_A:ASN.76-.;5BQG_A:ASP.77-.;5BQG_A:GLU.79-.;5BQG_A:THR.80-.;5BQG_A:ARG.112-.;5BQG_A:HIS.115-.;5BQG_A:TYR.119-.;5BQG_A:PRO.126-.;5BQG_A:ILE.127-.;5BQG_A:ARG.128-.;5BQG_A:SER.129-.;5BQG_A:VAL.130-.;5BQG_A:THR.131-.;5BQG_A:TYR.132-.;5BQG_A:THR.133-.;5BQG_A:GLN.136-.;5BQG_B:4UJ..-. 1.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.31;9.31;11.19;11.97;11.8;10.26;9.4;8.67;10.68;8.76;8.69;8.23;9.9;11.03;11.96;8.68;10.71;10.09;10.28;10.26 10.3100004196167;9.3100004196167;11.190000534057617;11.969999313354492;11.800000190734863;10.260000228881836;9.399999618530273;8.670000076293945;10.680000305175781;8.760000228881836;8.690000534057617;8.229999542236328;9.899999618530273;11.029999732971191;11.960000038146973;8.680000305175781;10.710000038146973;10.09000015258789;10.279999732971191;10.260000228881836 10.070000171661377;10.260000228881836;10.295000076293945;10.660000801086426;10.260000228881836;10.535000324249268;10.660000801086426;10.555000305175781;10.075000286102295;10.680000305175781;10.65000057220459;10.390000343322754;10.300000190734863;11.0;11.190000534057617;10.269999980926514;9.899999618530273;9.434999942779541;9.399999618530273;9.40999984741211 False 20.0 20.0 0.0 0.1133539676666259 0.5849568843841553 1.44 0.1688 0.15 2.26 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 6.76 1432.0 1.0034157852312906 18.865078981500787 13.360000610351562 1.436 1.4 2.8 5BQG True 0.0188 False True 5BQG_GSH_C 5bqg 2015-05-29 trimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 1.436 5bqg__1__1.A_3.A__3.B_3.C 5bqg 1 holo 39 17 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 5bqg__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.67155;-11.5;30.158599999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.H A;A 2;8 3.A_75_68;3.A_128_121;3.A_79_72;3.A_76_69;3.A_119_112;3.A_132_125;1.A_74_67;1.A_40_33 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_132_125;3.A_133_126 15.0 0.71 18.0 0.71 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.02'] ['51.59'] ['1.09'] ['3.81'] ['45.62'] Some GSH -1090524 359 1XW5__C__GSH 0.894 0.129 21.97 1.0 20.0 1.0 A 471.0 C 2.0 . True 0.085;0.091;0.111;0.106;0.1;0.117;0.114;0.066;0.149;0.086;0.072;0.119;0.078;0.075;0.08;0.067;0.112;0.092;0.109;0.114;0.081;0.071;0.061;0.073;0.113;0.084;0.107;0.133;0.107;0.061;0.092;0.133;0.1;0.085;0.071;0.088;0.088;0.072;0.169;0.185 -0.411;-0.218;-0.023;0.07;-0.273;0.305;0.046;-0.846;0.269;-0.343;-0.899;-0.394;-0.629;-0.698;-0.474;-0.79;-0.004;-0.249;0.14;0.166;-0.738;-0.683;-0.889;-0.591;0.023;-0.489;-0.381;0.481;0.094;-1.023;-0.264;0.481;-0.274;-0.492;-0.893;-0.41;-0.493;-0.665;1.194;0.877 0.966;0.947;0.957;0.962;0.97;0.988;0.977;0.982;0.909;0.941;0.968;0.896;0.957;0.961;0.977;0.977;0.948;0.975;0.962;0.958;0.963;0.98;0.979;0.983;0.971;0.975;0.899;0.917;0.924;0.972;0.949;0.954;0.965;0.958;0.97;0.959;0.951;0.967;0.911;0.855 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;12;8;9;9;9;10;9;9;7;9;10 12;14;8;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;8;8;9;8;8;6;8;9 12;14;8;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;8;8;9;8;8;6;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XW5_A:TYR.6-.;1XW5_A:TRP.7-.;1XW5_A:ILE.9-.;1XW5_A:GLY.11-.;1XW5_A:LEU.12-.;1XW5_A:ALA.13-.;1XW5_A:ILE.16-.;1XW5_A:MET.34-.;1XW5_A:ARG.42-.;1XW5_A:TRP.45-.;1XW5_A:LEU.46-.;1XW5_A:LYS.49-.;1XW5_A:PHE.50-.;1XW5_A:PHE.56-.;1XW5_A:PRO.57-.;1XW5_A:ASN.58-.;1XW5_A:LEU.59-.;1XW5_A:PRO.60-.;1XW5_A:TYR.61-.;1XW5_A:THR.70-.;1XW5_A:GLN.71-.;1XW5_A:SER.72-.;1XW5_A:ASN.73-.;1XW5_A:ALA.74-.;1XW5_A:ILE.75-.;1XW5_A:MET.104-.;1XW5_A:ARG.107-.;1XW5_A:MET.108-.;1XW5_A:TYR.115-.;1XW5_A:PHE.208-.;1XW5_A:THR.209-.;1XW5_A:MET.211-.;1XW5_B:ILE.98-.;1XW5_B:ASN.101-.;1XW5_B:GLN.102-.;1XW5_B:MET.104-.;1XW5_B:ASP.105-.;1XW5_B:SER.106-.;1XW5_B:MET.108-.;1XW5_B:GLN.109-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.47;17.82;18.64;15.99;17.39;18.15;21.24;22.09;24.79;21.03;21.92;22.45;20.06;23.43;32.75;20.94;25.2;25.36;25.16;29.42 15.469999313354492;17.81999969482422;18.64000129699707;15.989999771118164;17.389999389648438;18.149999618530273;21.240001678466797;22.09000015258789;24.790000915527344;21.030000686645508;21.920000076293945;22.44999885559082;20.059999465942383;23.43000030517578;32.75;20.940000534057617;25.200000762939453;25.35999870300293;25.15999984741211;29.420000076293945 15.5;15.235000133514404;14.610000610351562;13.75;15.059999942779541;16.184999465942383;15.349999904632568;15.469999313354492;19.014999389648438;15.4399995803833;15.510000228881836;15.335000038146973;15.489999771118164;15.335000038146973;15.489999771118164;15.260000228881836;15.014999866485596;15.65000057220459;15.494999885559082;16.690000534057617 False 20.0 20.0 0.0 0.3480894565582275 0.7198648452758789 1.8 0.232 0.206 5.79 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.56 1.61 4115.0 1.6235962478491244 23.71904503137489 19.770000457763672 1.8 1.8 2.2 1XW5 True 0.026 False True 1XW5_GSH_C 1xw5 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.8 1xw5__1__1.A_1.B__1.C 1xw5 1 artifact 21 17 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.C A 2 1xw5__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 0.9623000000000002;-3.2379999999999995;27.198699999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 17 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_42_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_12_type:hydrophobic_contacts;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.E;1.F A;B 3;3 1.A_72_71;1.A_71_70;1.A_12_11;1.A_73_72;1.A_49_48;1.A_59_58;1.A_58_57;1.A_42_41;1.B_105_104 1.A_6_5;1.A_7_6;1.A_9_8;1.A_12_11;1.A_34_33;1.A_42_41;1.A_45_44;1.A_46_45;1.A_49_48;1.A_57_56;1.A_58_57;1.A_59_58;1.A_60_59;1.A_70_69;1.A_71_70;1.A_72_71;1.A_73_72;1.A_104_103;1.A_209_208;1.B_101_100;1.B_105_104 15.0 1.47 18.0 1.37 23.0 ['O12,C1,CA1,N1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '285', '285'] ['120.31', '139.67', '140.76'] ['50.17', '60.41', '59.97'] ['0.59', '0.15', '0.38'] ['4.87', '4.91', '4.56'] ['-23.48', '179.55', '0.07'] ['OE1,CD1', 'CA2,N2', 'CB2,CA2'] ['10000', '6970', '34'] ['1.23', '1.45', '1.53'] ['0.02', '0.02', '0.01'] ['0.00', '0.00', '0.00'] ['3.29', '2.08', '2.92'] ['1.29', '1.50', '1.56'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['1.73', '1.47'] ['-2.89', '-4.06'] ['107.16', '109.62'] Pass GSH -1090525 360 1XW5__D__GSH 0.931 0.107 24.1 1.0 20.0 1.0 B 472.0 D 2.0 . True 0.089;0.065;0.072;0.084;0.076;0.056;0.133;0.142;0.095;0.096;0.13;0.084;0.079;0.094;0.108;0.124;0.083;0.21;0.103;0.129;0.107;0.088;0.078;0.072;0.074;0.147;0.097;0.092;0.088;0.069;0.084;0.08;0.079;0.114;0.088;0.12;0.169;0.097;0.099;0.094;0.134 -0.525;-0.823;-0.877;-0.489;-0.684;-0.952;0.481;0.21;-0.181;-0.093;0.411;-0.737;-0.412;-0.407;0.122;0.274;-0.509;1.214;0.083;0.376;-0.569;-0.397;-0.629;-0.624;-0.674;0.779;-0.155;-0.25;-0.342;-0.924;-0.45;-0.575;-0.468;0.046;-0.41;-0.18;1.194;-0.135;-0.142;-0.225;0.501 0.964;0.972;0.969;0.975;0.964;0.976;0.917;0.911;0.963;0.967;0.924;0.959;0.967;0.969;0.961;0.969;0.96;0.875;0.933;0.931;0.932;0.946;0.972;0.966;0.972;0.918;0.937;0.964;0.955;0.979;0.983;0.962;0.975;0.968;0.959;0.884;0.911;0.944;0.915;0.938;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.25;10.39;8.74;10.83;11.13;11.17;13.14;15.21;11.18;8.99;11.62;11.22;10.53;11.8;15.03;13.33;11.95;13.2;11.43;11.16;12.17;15.8;19.2;21.34;26.18;9.65;12.68;12.12;11.74;13.1;20.86;23.01;24.6;12.34;15.04;13.14;13.64;15.26;14.93;15.42;18.82;12.76;13.54;13.93;12.77;12.54;16.9;14.42;17.67;17.5;16.33;21.23;30.14;39.34;39.38;14.87;16.79;15.46;17.16;19.4;28.95;37.78;40.74;43.99;14.45;14.31;16.52;16.52;15.74;16.56;14.17;15.93;15.79;18.03;18.12;14.68;15.13;16.04;16.29;16.94;15.92;18.84;20.38;17.14;22.74;18.46;19.44;18.22;19.72;18.64;18.04;19.54;18.61;15.95;20.82;23.36;21.81;21.68;17.94;18.25;18.26;18.39;20.36;21.21;19.3;17.23;17.04;20.42;17.13;19.22;17.25;18.09;21.3;18.1;19.14;18.18;18.9;19.53;21.27;24.2;25.91;16.49;16.11;17.09;17.55;15.41;12.64;12.34;14.12;12.1;12.13;14.47;14.78;10.16;18.63;20.17;22.42;21.48;20.42;25.05;25.74;27.49;38.36;37.13;34.94;30.79;42.17;46.54;51.13;53.32;54.88;54.55;53.76;24.08;22.62;22.99;22.83;18.39;17.56;14.11;19.1;16.03;16.49;18.15;17.72;18.76;14.53;22.02;25.6;27.09;26.76;26.56;27.97;28.7;27.5;18.5;19.08;18.15;16.83;20.7;19.01;20.57;18.07;21.88;17.93;19.83;20.38;19.69;22.02;25.2;25.68;26.25;27.65;30.53;25.11;14.34;14.15;15.73;14.86;14.49;12.94;12.6;14.73;11.27;11.89;12.18;17.82;16.49;16.96;15.3;14.07;14.54;15.53;14.96;16.04;17.03;14.15;15.39;19.27;18.97;20.57;14.92;13.42;15.62;17.02;14.25;16.14;17.6;13.22;16.6;15.33;16.42;14.48;15.72;16.11;16.69;15.42;12.93;12.22;14.67;12.57;14.29;15.59;13.43;15.57;14.01;14.61;16.68;15.28;13.43;11.79;12.14;13.02;16.37;10.51;12.18;12.35;11.53;13.13;11.5;14.24;17.13;13.45;16.74;10.66;11.31;14.65;12.67;12.03;14.55;14.15;15.6;13.7;15.19;12.12;17.78;12.83;13.22;10.49;11.0;11.58;13.25;7.07;10.26;12.98;13.24;14.27;13.11;12.16;15.99;10.05;11.71;13.86;13.6;15.16;15.47;19.83;26.1;25.26;17.59;19.25;19.34;21.45;21.24;26.37;24.37;24.39;25.29;19.71;25.76;19.37;20.28;17.99;17.84;23.71;28.87;40.95;42.52;21.55;24.41;25.64;26.31;25.36;24.69;26.84;27.55;26.77;26.19;25.63;23.76;19.88;20.92;23.12;24.7;20.48;21.05;18.69;20.07;18.88;19.53;18.74;23.24;23.24;25.46;22.67;21.88;22.6;24.65;30.93;30.05;30.26;29.63;32.79;34.75;40.64;40.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;10;9;9;7;9;10;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;12;8;9 8;8;9;8;8;6;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8 8;8;9;8;8;6;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XW5_A:ILE.98-.;1XW5_A:ASN.101-.;1XW5_A:GLN.102-.;1XW5_A:MET.104-.;1XW5_A:ASP.105-.;1XW5_A:SER.106-.;1XW5_A:MET.108-.;1XW5_A:GLN.109-.;1XW5_B:TYR.6-.;1XW5_B:TRP.7-.;1XW5_B:ILE.9-.;1XW5_B:ARG.10-.;1XW5_B:GLY.11-.;1XW5_B:LEU.12-.;1XW5_B:ALA.13-.;1XW5_B:ILE.16-.;1XW5_B:MET.34-.;1XW5_B:ARG.42-.;1XW5_B:TRP.45-.;1XW5_B:LEU.46-.;1XW5_B:LYS.49-.;1XW5_B:PHE.50-.;1XW5_B:PHE.56-.;1XW5_B:PRO.57-.;1XW5_B:ASN.58-.;1XW5_B:LEU.59-.;1XW5_B:PRO.60-.;1XW5_B:TYR.61-.;1XW5_B:THR.70-.;1XW5_B:GLN.71-.;1XW5_B:SER.72-.;1XW5_B:ASN.73-.;1XW5_B:ALA.74-.;1XW5_B:ILE.75-.;1XW5_B:MET.104-.;1XW5_B:ARG.107-.;1XW5_B:MET.108-.;1XW5_B:TYR.115-.;1XW5_B:PHE.208-.;1XW5_B:THR.209-.;1XW5_B:MET.211-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 18.74;16.67;19.39;19.44;20.65;19.68;22.52;26.42;28.35;22.77;22.45;21.87;23.66;23.56;27.14;23.93;28.99;30.23;31.92;33.68 18.740001678466797;16.670000076293945;19.389999389648438;19.440000534057617;20.649999618530273;19.68000030517578;22.520000457763672;26.420000076293945;28.349998474121094;22.770000457763672;22.44999885559082;21.869998931884766;23.65999984741211;23.559999465942383;27.14000129699707;23.93000030517578;28.989999771118164;30.23000144958496;31.920000076293945;33.68000030517578 15.420000076293945;16.17500114440918;15.755000114440918;15.420000076293945;15.789999961853027;17.625000953674316;17.020000457763672;18.740001678466797;21.270000457763672;18.220001220703125;19.389999389648438;19.03499984741211;19.440000534057617;19.414999961853027;19.530000686645508;18.800000190734863;19.355000495910645;20.02999973297119;20.700000762939453;19.475000381469727 False 20.0 20.0 0.0 0.3524131774902344 0.7198648452758789 1.8 0.232 0.206 5.79 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.56 1.61 4115.0 1.6235962478491244 23.71904503137489 19.770000457763672 1.8 1.8 2.2 1XW5 True 0.026 False True 1XW5_GSH_D 1xw5 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.8 1xw5__1__1.A_1.B__1.D 1xw5 1 artifact 21 17 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.D B 2 1xw5__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.624550000000003;-6.39675;18.48065 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 17 1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_42_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_42_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_12_type:hydrophobic_contacts;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8039311,SCOP2B__8039313,Pfam__PF00043,Pfam__PF02798,UniProt__P28161-1,UniProt__P28161,UniProt__P28161-2 1.E;1.F A;B 3;3 1.B_71_70;1.B_12_11;1.B_73_72;1.B_59_58;1.B_42_41;1.B_49_48;1.B_58_57;1.B_72_71;1.A_105_104 1.A_101_100;1.A_105_104;1.B_6_5;1.B_7_6;1.B_9_8;1.B_12_11;1.B_34_33;1.B_42_41;1.B_45_44;1.B_46_45;1.B_49_48;1.B_57_56;1.B_58_57;1.B_59_58;1.B_60_59;1.B_70_69;1.B_71_70;1.B_72_71;1.B_73_72;1.B_104_103;1.B_209_208 15.0 1.38 18.0 1.52 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['140.04', '140.79'] ['60.41', '59.97'] ['0.52', '0.42'] ['4.91', '4.56'] ['-179.92', '0.03'] ['OE1,CD1', 'CB2,CA2'] ['10000', '34'] ['1.23', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['3.26', '2.91'] ['1.29', '1.56'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.62'] ['-5.09'] ['108.47'] Pass GSH -1090529 364 1XW6__E__GSH 0.841 0.13 41.43 1.0 20.0 1.0 A 750.0 E 2.0 . True 0.119;0.12;0.137;0.1;0.105;0.136;0.137;0.132;0.153;0.085;0.117;0.106;0.124;0.14;0.099;0.104;0.128;0.085;0.123;0.151;0.103;0.096;0.097;0.079;0.118;0.09;0.106;0.112;0.101;0.1;0.087;0.207;0.076;0.1;0.071;0.073;0.077 0.369;0.509;0.571;-0.037;-0.161;0.692;0.571;0.461;0.331;-0.368;0.107;-0.584;0.439;0.81;-0.118;-0.177;0.353;-0.38;0.461;0.89;-0.396;-0.235;-0.293;-0.468;0.137;-0.37;-0.065;0.065;-0.044;-0.118;-0.396;1.947;-0.641;-0.443;-0.747;-0.732;-0.8 0.944;0.93;0.933;0.962;0.969;0.981;0.977;0.903;0.901;0.957;0.929;0.921;0.912;0.951;0.953;0.95;0.965;0.964;0.968;0.946;0.962;0.954;0.942;0.984;0.98;0.962;0.939;0.937;0.921;0.952;0.94;0.833;0.962;0.954;0.972;0.968;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.02;25.67;25.17;26.16;23.64;24.14;24.28;22.87;27.81;24.72;28.27;30.22;26.94;28.65;31.65;32.03;27.33;30.97;29.85;29.59;31.9;33.21;31.79;33.54;32.35;36.0;30.86;29.17;28.91;31.7;29.24;27.8;29.14;29.46;24.2;21.79;27.42;25.04;26.11;25.14;23.9;26.42;25.04;33.13;36.64;33.96;22.66;24.2;25.36;23.09;24.27;23.43;23.21;24.6;21.49;22.7;23.74;22.46;17.91;44.43;43.43;45.22;47.33;41.51;41.17;43.92;41.43;35.79;38.2;39.18;38.9;41.66;44.26;51.07;53.46;57.25;56.47;60.01;34.32;31.55;30.54;31.83;28.81;25.56;21.27;24.55;26.53;24.6;25.63;26.97;26.34;23.63;29.91;32.8;34.28;31.36;30.81;34.61;34.1;33.19;31.23;31.88;29.88;25.52;33.12;30.73;30.56;31.94;26.52;27.13;28.5;29.6;30.52;27.8;28.96;34.49;31.84;35.6;32.76;34.6;26.63;27.73;26.01;23.56;25.35;22.83;22.72;18.91;23.06;21.43;22.52;24.61;26.74;24.84;22.81;28.44;25.03;25.41;22.0;24.01;22.61;23.46;23.72;26.33;29.0;25.48;18.81;19.82;19.35;20.42;24.25;26.22;26.51;24.0;20.42;21.8;24.83;22.91;20.56;20.97;21.49;24.04;24.74;23.16;22.69;24.69;24.59;26.63;23.35;28.24;26.18;25.92;28.09;24.36;23.47;21.72;23.86;23.32;27.6;23.47;21.2;24.11;21.8;21.11;21.36;22.91;26.17;22.61;18.56;22.51;24.28;23.17;19.13;19.88;26.96;21.01;23.27;24.36;24.03;22.21;27.26;26.38;27.19;24.76;23.17;20.64;21.13;24.6;21.45;21.74;20.3;19.1;21.52;21.33;20.61;23.39;24.35;23.55;24.21;23.91;25.23;30.14;32.62;35.26;23.77;26.33;26.61;25.02;27.26;27.57;28.71;31.17;31.91;28.88;26.41;29.45;30.79;24.0;34.04;43.61;56.25;56.86;34.67;40.36;40.79;41.09;37.32;38.8;39.56;36.47;38.06;35.88;38.83;45.68;29.72;31.7;33.23;31.56;32.71;35.91;33.17;33.27;36.36;33.35;33.33;32.1;36.36;36.05;34.81;34.86;40.99;41.11;44.37;46.27;45.44;47.37;56.74;65.25;69.39;22.06;23.07;22.09;21.14;23.71;23.99;22.88;27.5;20.53;19.18;18.48;19.43;22.44;20.66;25.09;27.26;22.81;22.5;23.85;25.22;26.71;23.56;26.97;30.55;29.42;25.43;26.32;25.49;26.28;27.44;28.65;24.91;27.1;26.85;26.43;27.11;28.92;26.9;33.11;34.54;28.73;33.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;11;9;13;12;7;9;9;10;9;9;10 12;14;8;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;8;9;8;8;9 12;14;8;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;8;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XW6_A:TYR.7-.;1XW6_A:TRP.8-.;1XW6_A:ILE.10-.;1XW6_A:GLY.12-.;1XW6_A:LEU.13-.;1XW6_A:ALA.14-.;1XW6_A:ILE.17-.;1XW6_A:MET.35-.;1XW6_A:ARG.43-.;1XW6_A:TRP.46-.;1XW6_A:LEU.47-.;1XW6_A:LYS.50-.;1XW6_A:PHE.51-.;1XW6_A:PHE.57-.;1XW6_A:PRO.58-.;1XW6_A:ASN.59-.;1XW6_A:LEU.60-.;1XW6_A:PRO.61-.;1XW6_A:TYR.62-.;1XW6_A:THR.71-.;1XW6_A:GLN.72-.;1XW6_A:SER.73-.;1XW6_A:ASN.74-.;1XW6_A:ALA.75-.;1XW6_A:ILE.76-.;1XW6_A:MET.105-.;1XW6_A:HIS.108-.;1XW6_A:MET.109-.;1XW6_A:TYR.116-.;1XW6_A:PHE.209-.;1XW6_A:SER.210-.;1XW6_A:MET.212-.;1XW6_B:ASN.102-.;1XW6_B:GLN.103-.;1XW6_B:MET.105-.;1XW6_B:ASP.106-.;1XW6_B:GLN.110-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 32.51;55.05;48.65;21.33;22.82;35.13;42.95;57.85;36.15;34.59;50.62;51.35;32.17;56.25;26.77;35.26;51.96;62.02;39.19;35.97 32.5099983215332;55.04999923706055;48.64999771118164;21.329999923706055;22.81999969482422;35.12999725341797;42.95000076293945;57.849998474121094;36.14999771118164;34.59000015258789;50.619998931884766;51.349998474121094;32.16999816894531;56.25;26.770000457763672;35.26000213623047;51.96000289916992;62.02000045776367;39.189998626708984;35.970001220703125 25.43000030517578;25.040000915527344;25.040000915527344;25.260001182556152;24.35999870300293;27.02999973297119;26.329999923706055;27.440000534057617;32.819997787475586;26.65000057220459;29.849998474121094;30.03499984741211;29.849998474121094;30.03499984741211;31.899999618530273;29.0;30.550000190734863;31.549999237060547;33.119998931884766;31.549999237060547 False 20.0 20.0 0.0 0.4891722202301025 2.035045862197876 1.9 0.247 0.227 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.2 3.92 8016.0 1.9199322008734765 36.37577349221159 32.94000244140625 1.9 1.9 2.100 1XW6 True 0.0199999999999999 False True 1XW6_GSH_E 1xw6 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 1xw6__1__1.A_1.B__1.E 1xw6 1 artifact 20 12 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.E A 2 1xw6__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -8.622150000000001;7.8932;74.77590000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 12 1.A_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.I A 3 1.A_72_70;1.A_60_58;1.A_73_71;1.A_59_57;1.A_43_41;1.A_13_11;1.A_74_72;1.A_50_48;1.A_46_44;1.B_106_104 1.A_7_5;1.A_8_6;1.A_13_11;1.A_43_41;1.A_46_44;1.A_47_45;1.A_50_48;1.A_58_56;1.A_59_57;1.A_60_58;1.A_61_59;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_105_103;1.A_109_107;1.A_116_114;1.B_102_100;1.B_106_104 15.0 0.98 18.0 1.21 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.63'] ['1.55'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.71'] ['3.74'] ['118.39'] Pass GSH -1090530 365 1XW6__F__GSH 0.864 0.138 44.61 1.0 20.0 1.0 B 751.0 F 2.0 . True 0.061;0.103;0.09;0.1;0.077;0.09;0.169;0.124;0.115;0.136;0.117;0.087;0.105;0.149;0.12;0.224;0.108;0.136;0.088;0.086;0.099;0.092;0.092;0.101;0.13;0.102;0.128;0.082;0.077;0.11;0.105;0.104;0.071;0.097;0.15;0.1;0.114;0.141;0.208 -0.889;-0.396;-0.37;-0.301;-0.624;-0.598;0.391;0.484;0.383;0.548;0.266;-0.564;0.061;0.845;0.224;1.43;0.208;0.532;-0.846;-0.443;-0.142;-0.249;-0.376;-0.251;0.463;-0.021;0.44;-0.722;-0.575;-0.078;0.061;-0.183;-0.747;-0.223;0.818;-0.067;0.206;0.572;1.966 0.977;0.954;0.962;0.95;0.962;0.958;0.899;0.964;0.951;0.963;0.933;0.961;0.978;0.95;0.93;0.734;0.947;0.9;0.941;0.929;0.962;0.963;0.961;0.961;0.963;0.95;0.94;0.963;0.956;0.936;0.969;0.964;0.972;0.946;0.933;0.944;0.933;0.925;0.821 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.74;20.04;17.27;20.18;20.74;27.1;23.04;27.86;19.19;16.79;18.04;18.66;23.34;22.72;23.67;25.83;25.18;24.35;23.55;24.21;23.91;25.23;30.14;32.62;35.26;24.5;22.37;23.11;20.25;24.93;28.51;28.47;25.32;22.67;24.91;25.03;28.07;23.77;26.58;23.72;25.48;27.87;29.75;30.14;27.41;26.97;29.75;28.25;27.95;27.57;31.09;33.43;28.56;27.64;43.57;55.63;64.12;66.01;69.19;26.31;28.59;28.81;28.02;28.54;29.08;23.86;25.58;28.28;25.95;28.18;28.92;29.41;29.28;30.34;28.99;27.66;31.36;31.69;34.24;26.39;35.05;35.85;34.48;37.96;40.32;30.85;27.34;29.97;29.25;28.99;26.34;29.72;30.93;26.66;26.39;29.19;26.86;27.71;24.96;23.85;26.33;24.92;30.67;31.83;25.38;26.89;27.94;26.8;28.59;24.24;25.39;24.36;24.04;22.83;24.11;27.88;23.62;19.28;38.56;39.04;38.73;36.1;37.11;40.33;45.65;42.74;39.42;41.5;43.11;45.15;42.01;45.51;52.22;62.33;67.0;69.2;66.32;35.89;31.33;29.8;29.98;30.77;27.28;25.47;24.23;24.31;25.85;26.8;23.3;23.2;20.32;31.79;34.85;36.89;37.94;36.53;37.56;36.91;31.57;32.43;31.9;31.53;31.84;30.55;28.0;30.82;27.62;29.56;29.37;30.64;32.37;33.51;31.68;34.92;35.98;35.12;39.51;35.06;35.14;27.14;27.03;25.79;24.43;24.2;19.03;21.12;24.9;24.58;18.91;18.12;27.48;27.72;24.54;23.53;26.3;26.15;26.95;26.63;23.73;25.21;25.08;17.32;22.38;25.97;28.68;24.33;24.48;23.15;24.59;23.51;22.74;21.37;20.37;23.58;20.6;24.32;21.05;24.88;22.97;22.49;24.26;23.82;26.18;26.41;26.16;24.69;27.61;25.96;24.32;21.77;24.31;28.02;23.61;18.31;21.36;21.34;18.77;22.38;22.66;14.6;17.54;19.33;19.25;16.8;19.71;24.78;19.29;18.05;20.49;22.61;23.05;18.91;22.82;23.74;24.2;25.15;24.47;23.05;28.35;29.13;28.35;25.97;24.56;25.06;27.23;25.42;19.91;24.48;23.86;22.86;24.69;21.6;19.41;17.83;21.53;22.5;23.85;25.22;26.71;23.56;26.97;30.55;29.42;25.8;23.94;26.01;26.79;22.74;27.11;31.74;28.94;29.16;30.36;25.15;27.55;28.25;23.76;32.59;41.79;52.25;57.6;36.66;40.03;43.29;44.81;39.33;39.11;37.77;37.46;38.64;38.31;39.18;45.1;30.04;31.19;34.43;31.62;31.76;30.41;27.44;29.54;27.07;31.57;27.14;34.7;36.17;35.91;36.22;34.35;36.23;42.68;44.96;42.93;44.22;50.32;61.06;72.57;71.31 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XW6_A:ASN.102-.;1XW6_A:GLN.103-.;1XW6_A:MET.105-.;1XW6_A:ASP.106-.;1XW6_A:ASN.107-.;1XW6_A:GLN.110-.;1XW6_A:GLU.133-.;1XW6_B:TYR.7-.;1XW6_B:TRP.8-.;1XW6_B:ILE.10-.;1XW6_B:GLY.12-.;1XW6_B:LEU.13-.;1XW6_B:ALA.14-.;1XW6_B:ILE.17-.;1XW6_B:MET.35-.;1XW6_B:ARG.43-.;1XW6_B:TRP.46-.;1XW6_B:LEU.47-.;1XW6_B:LYS.50-.;1XW6_B:PHE.51-.;1XW6_B:PHE.57-.;1XW6_B:PRO.58-.;1XW6_B:ASN.59-.;1XW6_B:LEU.60-.;1XW6_B:PRO.61-.;1XW6_B:TYR.62-.;1XW6_B:THR.71-.;1XW6_B:GLN.72-.;1XW6_B:SER.73-.;1XW6_B:ASN.74-.;1XW6_B:ALA.75-.;1XW6_B:ILE.76-.;1XW6_B:MET.105-.;1XW6_B:HIS.108-.;1XW6_B:MET.109-.;1XW6_B:TYR.116-.;1XW6_B:PHE.209-.;1XW6_B:SER.210-.;1XW6_B:MET.212-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 33.93;53.06;42.19;26.13;32.54;45.18;48.13;50.38;34.09;42.78;53.95;59.95;32.81;57.53;28.27;36.17;51.61;54.22;52.66;56.62 33.93000030517578;53.060001373291016;42.189998626708984;26.130001068115234;32.540000915527344;45.18000030517578;48.12999725341797;50.380001068115234;34.09000015258789;42.78000259399414;53.95000076293945;59.95000076293945;32.80999755859375;57.529998779296875;28.270000457763672;36.16999816894531;51.6099967956543;54.220001220703125;52.65999984741211;56.619998931884766 24.850000381469727;24.8799991607666;24.780000686645508;24.780000686645508;24.6850004196167;25.34999942779541;25.145000457763672;27.270000457763672;28.920000076293945;26.630001068115234;29.244999885559082;29.40999984741211;29.484999656677246;29.40999984741211;30.514999389648438;28.800000190734863;30.264999389648438;31.630000114440918;32.249999046325684;31.790000915527344 False 20.0 20.0 0.0 0.496453046798706 2.035045862197876 1.9 0.247 0.227 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.2 3.92 8016.0 1.9199322008734765 36.37577349221159 32.94000244140625 1.9 1.9 2.100 1XW6 True 0.0199999999999999 False True 1XW6_GSH_F 1xw6 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 1xw6__1__1.B__1.F 1xw6 1 artifact 19 17 1.B B 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.F B 2 1xw6__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 4.3092500000000005;22.557299999999998;83.6992 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 17 1.B_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.J;1.I B;A 3;3 1.B_50_48;1.B_60_58;1.B_43_41;1.B_73_71;1.B_59_57;1.B_74_72;1.B_46_44;1.B_72_70;1.B_13_11 1.A_102_100;1.A_106_104;1.B_7_5;1.B_8_6;1.B_13_11;1.B_43_41;1.B_46_44;1.B_47_45;1.B_50_48;1.B_58_56;1.B_59_57;1.B_60_58;1.B_61_59;1.B_71_69;1.B_72_70;1.B_73_71;1.B_74_72;1.B_105_103;1.B_116_114 15.0 0.75 18.0 0.78 23.0 Pass GSH -1090531 366 1XW6__G__GSH 0.877 0.147 44.12 1.0 20.0 1.0 C 752.0 G 2.0 . 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1XW6_C:TYR.7-.;1XW6_C:TRP.8-.;1XW6_C:ILE.10-.;1XW6_C:GLY.12-.;1XW6_C:LEU.13-.;1XW6_C:ALA.14-.;1XW6_C:ILE.17-.;1XW6_C:MET.35-.;1XW6_C:ARG.43-.;1XW6_C:TRP.46-.;1XW6_C:LEU.47-.;1XW6_C:LYS.50-.;1XW6_C:PHE.51-.;1XW6_C:PHE.57-.;1XW6_C:PRO.58-.;1XW6_C:ASN.59-.;1XW6_C:LEU.60-.;1XW6_C:PRO.61-.;1XW6_C:TYR.62-.;1XW6_C:THR.71-.;1XW6_C:GLN.72-.;1XW6_C:SER.73-.;1XW6_C:ASN.74-.;1XW6_C:ALA.75-.;1XW6_C:ILE.76-.;1XW6_C:MET.105-.;1XW6_C:HIS.108-.;1XW6_C:MET.109-.;1XW6_C:TYR.116-.;1XW6_C:PHE.209-.;1XW6_C:SER.210-.;1XW6_C:MET.212-.;1XW6_D:ASN.102-.;1XW6_D:GLN.103-.;1XW6_D:MET.105-.;1XW6_D:ASP.106-.;1XW6_D:ASN.107-.;1XW6_D:GLN.110-.;1XW6_D:GLU.133-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 32.82;40.18;55.82;30.32;22.7;36.18;42.39;48.41;29.33;43.38;46.41;46.94;28.83;63.36;32.45;33.93;56.22;61.23;62.06;69.38 32.81999969482422;40.18000030517578;55.81999969482422;30.31999969482422;22.700000762939453;36.18000030517578;42.38999938964844;48.40999984741211;29.329999923706055;43.380001068115234;46.40999984741211;46.94000244140625;28.829999923706055;63.36000061035156;32.45000076293945;33.93000030517578;56.220001220703125;61.22999954223633;62.060001373291016;69.3800048828125 24.270000457763672;24.38499927520752;24.690000534057617;25.23000144958496;24.28499984741211;25.75;26.260000228881836;26.90000057220459;31.094999313354492;27.280000686645508;31.369998931884766;30.119999885559082;31.90499973297119;31.514999389648438;33.150001525878906;28.389999389648438;28.389999389648438;29.220001220703125;31.619998931884766;29.02500057220459 False 20.0 20.0 0.0 0.500974178314209 2.035045862197876 1.9 0.247 0.227 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.2 3.92 8016.0 1.9199322008734765 36.37577349221159 32.94000244140625 1.9 1.9 2.100 1XW6 True 0.0199999999999999 False True 1XW6_GSH_G 1xw6 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 1xw6__2__1.C__1.G 1xw6 2 artifact 19 19 1.C C 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.C;1.D C;D 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.G C 2 1xw6__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -23.760550000000002;-19.97895;84.0663 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 19 1.C_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.C_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_13_type:hydrophobic_contacts;1.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.C;1.D C;D 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.L;1.K D;C 3;3 1.C_72_70;1.C_60_58;1.C_73_71;1.C_59_57;1.C_43_41;1.C_13_11;1.C_74_72;1.C_50_48;1.C_46_44 1.C_7_5;1.C_8_6;1.C_13_11;1.C_43_41;1.C_46_44;1.C_47_45;1.C_50_48;1.C_58_56;1.C_59_57;1.C_60_58;1.C_61_59;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_105_103;1.C_116_114;1.D_102_100;1.D_106_104 15.0 0.78 18.0 0.76 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['23.84', '72.78'] ['12.22', '30.84'] ['6.19', '15.17'] ['1.71', '0.00'] ['-86.70', '150.05'] Pass GSH -1090532 367 1XW6__H__GSH 0.816 0.163 50.45 1.0 20.0 1.0 D 753.0 H 2.0 . True 0.075;0.094;0.087;0.064;0.078;0.106;0.125;0.093;0.129;0.088;0.088;0.114;0.13;0.18;0.122;0.171;0.094;0.103;0.129;0.133;0.095;0.095;0.089;0.133;0.124;0.128;0.131;0.083;0.092;0.09;0.109;0.147;0.079;0.09;0.163;0.119;0.106;0.128;0.143;0.179 -0.657;-0.536;-0.43;-0.876;-0.608;-0.349;0.507;-0.168;0.388;-0.675;-0.252;0.04;0.57;1.553;0.263;0.61;-0.143;-0.206;-0.249;0.647;-0.234;-0.193;-0.425;0.465;0.35;0.576;0.499;-0.707;-0.306;-0.409;0.143;0.799;-0.588;-0.346;1.075;0.369;-0.049;0.531;0.608;1.392 0.968;0.958;0.961;0.966;0.963;0.926;0.948;0.959;0.936;0.943;0.961;0.957;0.959;0.979;0.921;0.754;0.95;0.952;0.906;0.871;0.953;0.953;0.946;0.969;0.942;0.962;0.955;0.97;0.959;0.962;0.971;0.965;0.966;0.954;0.939;0.903;0.976;0.923;0.909;0.846 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.35;24.13;20.45;21.21;23.1;25.16;23.54;22.42;22.57;20.68;22.4;18.09;26.7;26.27;27.65;30.45;29.15;24.0;26.32;26.45;29.08;26.03;32.0;35.28;36.35;23.44;26.32;26.51;25.91;24.84;31.96;28.61;30.44;25.4;27.93;30.53;28.99;28.83;28.54;24.78;27.51;35.64;37.98;40.09;39.15;38.67;41.29;37.68;38.33;38.41;25.16;28.1;29.26;30.47;22.8;26.8;24.84;26.47;29.66;27.17;28.83;36.56;27.7;30.61;32.53;28.82;27.46;31.8;33.81;33.61;32.67;31.49;35.01;31.8;35.05;34.14;33.28;29.81;30.34;30.36;30.2;31.16;31.4;31.53;26.48;27.01;26.99;25.16;27.37;28.01;25.68;29.18;29.44;31.38;30.09;25.1;25.99;25.26;28.47;24.0;26.7;26.13;30.32;22.13;29.7;33.4;30.82;27.73;26.72;27.51;30.17;24.82;19.27;22.62;25.63;25.12;22.01;25.84;18.47;23.25;43.0;45.9;47.14;45.11;44.8;45.54;47.21;45.02;55.14;52.06;48.98;46.47;49.74;52.77;58.25;64.79;66.06;64.26;67.58;35.89;33.43;30.97;30.8;30.98;28.81;27.54;27.21;29.22;27.21;27.77;30.64;30.85;30.25;33.21;35.75;35.69;36.7;34.95;39.52;39.42;36.16;35.14;36.39;37.05;31.32;35.57;33.75;33.15;35.75;35.48;39.75;39.5;39.06;37.46;40.16;41.95;45.47;43.62;47.17;43.72;44.77;30.71;28.52;31.0;26.29;26.86;24.8;22.65;25.5;27.26;23.54;22.52;31.97;30.85;29.82;30.82;32.89;28.49;32.87;29.06;27.77;25.53;23.61;23.72;26.3;28.84;30.76;22.88;24.26;24.43;24.29;25.47;20.95;27.61;21.14;24.95;24.67;25.63;21.5;26.05;23.74;23.42;23.98;24.31;23.58;23.52;24.78;26.39;27.65;23.06;29.69;25.86;28.23;26.42;27.12;25.77;21.71;23.5;28.84;31.57;26.62;19.13;22.39;23.99;22.09;21.89;26.2;27.52;25.39;20.4;23.81;24.05;24.87;23.69;19.54;26.76;23.32;25.82;24.8;22.07;28.55;29.15;26.56;25.58;22.72;24.7;24.16;22.23;22.6;24.58;25.01;25.51;26.05;24.75;22.94;24.44;20.47;18.11;23.18;21.42;22.27;23.71;30.03;33.0;34.91;19.85;21.45;23.43;24.9;24.15;27.69;26.62;29.64;28.15;26.37;22.25;27.5;24.04;24.15;31.78;43.03;50.91;52.58;39.38;40.44;41.49;44.56;37.46;38.82;39.93;37.92;38.16;37.41;39.55;32.48;30.63;30.32;30.74;28.44;31.35;30.25;29.36;29.15;29.83;33.11;33.16;29.92;32.94;32.93;33.68;29.74;31.58;31.7;36.16;37.9;38.23;32.35;41.98;47.78;43.77;47.42;49.07;51.38;49.58;59.1;67.01;67.56 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;9;10;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;11;9;13;8;12;7;9 8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;7;11;6;8 8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;7;11;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XW6_C:ASN.102-.;1XW6_C:GLN.103-.;1XW6_C:MET.105-.;1XW6_C:ASP.106-.;1XW6_C:ASN.107-.;1XW6_C:GLN.110-.;1XW6_D:TYR.7-.;1XW6_D:TRP.8-.;1XW6_D:ILE.10-.;1XW6_D:ARG.11-.;1XW6_D:GLY.12-.;1XW6_D:LEU.13-.;1XW6_D:ALA.14-.;1XW6_D:ILE.17-.;1XW6_D:MET.35-.;1XW6_D:ARG.43-.;1XW6_D:TRP.46-.;1XW6_D:LEU.47-.;1XW6_D:LYS.50-.;1XW6_D:PHE.51-.;1XW6_D:PHE.57-.;1XW6_D:PRO.58-.;1XW6_D:ASN.59-.;1XW6_D:LEU.60-.;1XW6_D:PRO.61-.;1XW6_D:TYR.62-.;1XW6_D:THR.71-.;1XW6_D:GLN.72-.;1XW6_D:SER.73-.;1XW6_D:ASN.74-.;1XW6_D:ALA.75-.;1XW6_D:ILE.76-.;1XW6_D:MET.105-.;1XW6_D:HIS.108-.;1XW6_D:MET.109-.;1XW6_D:TYR.116-.;1XW6_D:VAL.208-.;1XW6_D:PHE.209-.;1XW6_D:SER.210-.;1XW6_D:MET.212-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 42.65;40.49;52.52;30.24;27.1;53.59;46.46;64.16;34.15;59.58;58.96;58.08;39.78;67.19;28.15;54.72;64.33;62.03;64.59;60.23 42.64999771118164;40.4900016784668;52.52000045776367;30.240001678466797;27.100000381469727;53.59000015258789;46.46000289916992;64.15999603271484;34.14999771118164;59.58000183105469;58.96000289916992;58.08000183105469;39.78000259399414;67.18999481201172;28.149999618530273;54.720001220703125;64.33000183105469;62.029998779296875;64.58999633789062;60.22999954223633 26.479999542236328;26.31999969482422;26.165000915527344;25.630001068115234;25.81999969482422;28.829999923706055;28.84000015258789;29.68000030517578;33.80999755859375;29.65999984741211;30.81999969482422;31.799999237060547;33.400001525878906;31.15999984741211;31.15999984741211;31.799999237060547;32.88999938964844;33.779998779296875;35.6150016784668;33.974998474121094 False 20.0 20.0 0.0 0.5055577754974365 2.035045862197876 1.9 0.247 0.227 8.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.2 3.92 8016.0 1.9199322008734765 36.37577349221159 32.94000244140625 1.9 1.9 2.100 1XW6 True 0.0199999999999999 False True 1XW6_GSH_H 1xw6 2004-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.9 1xw6__2__1.D__1.H 1xw6 2 artifact 20 14 1.D D 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.C;1.D C;D 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.H D 2 1xw6__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -36.81895000000001;-34.222350000000006;74.96525 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 14 1.D_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.D_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_13_type:hydrophobic_contacts;1.D_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.C;1.D C;D 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488-2,UniProt__P09488 1.L D 3 1.D_50_48;1.D_60_58;1.D_43_41;1.D_73_71;1.D_59_57;1.D_74_72;1.D_46_44;1.D_72_70;1.D_13_11 1.C_102_100;1.C_106_104;1.D_7_5;1.D_8_6;1.D_13_11;1.D_43_41;1.D_46_44;1.D_47_45;1.D_50_48;1.D_58_56;1.D_59_57;1.D_60_58;1.D_61_59;1.D_71_69;1.D_72_70;1.D_73_71;1.D_74_72;1.D_105_103;1.D_109_107;1.D_116_114 15.0 0.76 18.0 1.01 23.0 ['CB1,CA1,N1'] ['31'] ['110.17'] ['2.62'] ['1.22'] ['2.66'] ['117.14'] Pass GSH -1095983 365 1KBN__C__GSH 0.926 0.115 27.0 1.0 20.0 1.0 A 1001.0 C 2.0 . True 0.115;0.12;0.155;0.16;0.16;0.099;0.122;0.2;0.172;0.356;0.126;0.119;0.121;0.087;0.111;0.132;0.131;0.102;0.08;0.086;0.126;0.11;0.134;0.166;0.114;0.124;0.099;0.123;0.19;0.173;0.103;0.1;0.101;0.098;0.135;0.125 -0.057;-0.006;0.631;0.186;0.754;-0.715;0.38;1.442;1.323;3.159;-0.492;0.311;0.07;-0.477;-0.476;0.071;0.224;-0.821;-0.797;-0.847;0.067;-0.302;0.268;0.777;-0.573;-0.346;-0.146;-0.105;1.529;0.973;-0.449;-0.258;-0.75;-0.525;0.131;-0.505 0.948;0.919;0.914;0.897;0.964;0.959;0.976;0.931;0.833;0.814;0.894;0.937;0.944;0.966;0.933;0.949;0.95;0.963;0.947;0.973;0.979;0.965;0.964;0.96;0.955;0.926;0.985;0.935;0.889;0.895;0.959;0.966;0.974;0.961;0.939;0.919 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.46;23.96;24.67;24.75;23.63;22.95;22.7;22.54;21.56;22.61;21.99;22.07;25.01;25.27;25.26;24.62;25.01;24.69;25.13;24.74;26.0;25.42;25.34;24.83;23.9;22.93;22.61;24.35;25.16;25.07;22.24;21.88;20.93;21.25;22.2;23.2;24.47;25.94;26.72;26.19;26.88;20.43;20.47;20.5;19.79;21.23;21.74;21.71;22.03;21.56;21.06;21.4;20.76;20.98;19.43;21.97;21.96;22.46;22.15;22.24;22.22;23.34;19.82;20.76;21.53;21.86;19.89;19.84;19.61;19.71;40.3;39.43;40.2;40.37;37.62;36.16;35.83;35.13;35.45;34.8;34.19;33.85;33.72;33.4;40.87;41.61;41.73;42.01;41.75;43.36;44.07;45.04;43.95;34.27;33.66;33.41;33.3;33.2;32.92;32.41;32.25;31.79;28.13;27.77;27.33;27.28;27.82;28.99;23.69;24.05;24.06;24.0;23.48;23.29;23.8;23.04;22.94;22.8;23.07;22.25;23.89;24.25;24.51;24.23;24.16;23.36;23.25;24.05;22.99;23.34;24.57;24.57;24.54;22.84;22.27;22.42;22.39;22.05;21.7;21.48;20.96;21.67;21.54;21.78;20.52;21.4;21.5;22.22;22.39;22.39;22.65;23.1;23.0;23.1;23.66;24.71;24.49;23.0;22.43;22.25;22.95;22.09;22.55;22.68;22.69;23.55;23.34;23.57;23.29;21.6;20.52;19.9;19.92;20.94;21.38;21.79;22.39;21.21;18.77;18.8;18.57;19.14;17.68;18.03;18.33;18.71;18.74;18.79;18.32;19.01;18.79;18.67;18.72;19.22;18.66;19.43;19.11;18.81;18.38;18.88;19.95;20.08;20.05;20.14;20.56;19.36;20.49;20.25;19.45;19.53;19.72;19.56;20.24;21.07;20.73;20.97;21.47;21.2;21.59;22.22;20.18;19.32;18.79;19.25;18.12;17.4;17.64;22.08;23.47;24.0;24.29;23.31;23.14;26.33;26.27;27.17;26.63;25.67;25.26;26.65;24.46;33.13;34.16;35.41;35.5;33.95;34.05;33.77;33.51;33.07;32.88;33.31;32.51;28.29;29.81;30.8;31.28;18.83;18.88;18.5;17.25;19.74;20.92;22.4;21.51;18.76;19.33;19.45;19.96;19.68;19.66;19.85;20.24;19.55;19.88;20.72;20.76;20.21;19.98;20.19;20.87;21.17;19.27;18.43;17.97;18.51;21.36;21.93;22.25;22.57;21.86;22.65;21.84;21.31;24.2;25.3;25.49;25.23;26.07;26.7;27.21;28.85;29.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;9;10 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1KBN_A:TYR.7-.;1KBN_A:PHE.8-.;1KBN_A:VAL.10-.;1KBN_A:ARG.11-.;1KBN_A:GLY.12-.;1KBN_A:ARG.13-.;1KBN_A:CYS.14-.;1KBN_A:LEU.17-.;1KBN_A:TRP.38-.;1KBN_A:GLN.39-.;1KBN_A:LYS.44-.;1KBN_A:CYS.47-.;1KBN_A:TYR.49-.;1KBN_A:GLY.50-.;1KBN_A:GLN.51-.;1KBN_A:LEU.52-.;1KBN_A:PRO.53-.;1KBN_A:LYS.54-.;1KBN_A:TYR.63-.;1KBN_A:GLN.64-.;1KBN_A:SER.65-.;1KBN_A:ASN.66-.;1KBN_A:THR.67-.;1KBN_A:ILE.68-.;1KBN_A:GLU.97-.;1KBN_A:ARG.100-.;1KBN_A:CYS.101-.;1KBN_A:ILE.104-.;1KBN_A:TYR.108-.;1KBN_A:GLY.205-.;1KBN_B:ASP.94-.;1KBN_B:GLY.95-.;1KBN_B:GLU.97-.;1KBN_B:ASP.98-.;1KBN_B:LEU.99-.;1KBN_B:LYS.102-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 22.78;23.41;22.42;21.94;20.59;24.49;25.03;26.9;26.7;27.6;28.99;28.6;29.78;29.9;33.6;28.36;29.32;29.65;29.16;30.86 22.780000686645508;23.40999984741211;22.420000076293945;21.940000534057617;20.59000015258789;24.489999771118164;25.030000686645508;26.899999618530273;26.700000762939453;27.600000381469727;28.989999771118164;28.600000381469727;29.780000686645508;29.899999618530273;33.599998474121094;28.35999870300293;29.31999969482422;29.649999618530273;29.15999984741211;30.85999870300293 21.389999389648438;21.809999465942383;21.579999923706055;21.0649995803833;21.790000915527344;22.220001220703125;22.420000076293945;22.84000015258789;23.38499927520752;23.35999870300293;24.479999542236328;24.630000114440918;24.690000534057617;24.404998779296875;23.35999870300293;25.130001068115234;27.25;26.899999618530273;26.800000190734863;29.074999809265137 False 20.0 20.0 0.0 0.2244720458984375 1.102508783340454 2.0 0.24 0.23 8.1 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.19 6.22 3653.0 2.01796085224777 29.26822618207245 28.0 2.0 1KBN True 0.0099999999999999 False True 1KBN_GSH_C 1kbn 2001-11-06 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 1kbn__1__1.A__1.C 1kbn 1 artifact 17 14 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C A 2 1kbn__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.0124;43.82025;47.4961 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 14 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.I A 5 1.A_66_65;1.A_51_50;1.A_38_37;1.A_64_63;1.A_52_51;1.A_44_43;1.A_65_64;1.A_13_12 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.B_94_93;1.B_98_97 15.0 0.72 12.0 0.92 15.0 ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.13'] ['2.39'] ['115.05'] Pass GSH -1095986 368 1KBN__F__GSH 0.925 0.117 25.93 1.0 20.0 1.0 B 2001.0 F 2.0 . True 0.109;0.096;0.114;0.095;0.133;0.109;0.131;0.116;0.186;0.14;0.169;0.121;0.125;0.204;0.171;0.223;0.096;0.119;0.126;0.083;0.094;0.143;0.128;0.137;0.109;0.11;0.105;0.102;0.158;0.177;0.101;0.116;0.08;0.13;0.107;0.235 -0.358;-0.325;-0.573;-0.571;0.091;-0.725;0.281;-0.089;1.256;-0.109;0.906;-0.39;0.449;1.522;1.3;1.185;-0.903;0.311;0.175;-0.545;-0.728;0.292;0.172;-0.341;-0.184;-0.491;-0.292;-0.429;0.712;1.002;-0.75;-0.464;-0.581;0.039;-0.226;2.019 0.944;0.951;0.955;0.971;0.922;0.93;0.952;0.945;0.934;0.923;0.964;0.951;0.979;0.885;0.826;0.831;0.906;0.953;0.943;0.966;0.948;0.958;0.972;0.96;0.931;0.943;0.967;0.963;0.96;0.949;0.974;0.939;0.974;0.946;0.922;0.804 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1KBN_A:ASP.94-.;1KBN_A:GLY.95-.;1KBN_A:GLU.97-.;1KBN_A:ASP.98-.;1KBN_A:LEU.99-.;1KBN_A:LYS.102-.;1KBN_B:TYR.7-.;1KBN_B:PHE.8-.;1KBN_B:VAL.10-.;1KBN_B:ARG.11-.;1KBN_B:GLY.12-.;1KBN_B:ARG.13-.;1KBN_B:CYS.14-.;1KBN_B:LEU.17-.;1KBN_B:TRP.38-.;1KBN_B:GLN.39-.;1KBN_B:LYS.44-.;1KBN_B:CYS.47-.;1KBN_B:TYR.49-.;1KBN_B:GLY.50-.;1KBN_B:GLN.51-.;1KBN_B:LEU.52-.;1KBN_B:PRO.53-.;1KBN_B:LYS.54-.;1KBN_B:TYR.63-.;1KBN_B:GLN.64-.;1KBN_B:SER.65-.;1KBN_B:ASN.66-.;1KBN_B:THR.67-.;1KBN_B:ILE.68-.;1KBN_B:GLU.97-.;1KBN_B:ARG.100-.;1KBN_B:CYS.101-.;1KBN_B:ILE.104-.;1KBN_B:TYR.108-.;1KBN_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 22.01;22.84;21.09;19.84;21.16;23.56;24.02;25.93;24.43;26.36;28.11;27.43;27.76;28.02;31.17;27.37;28.19;29.34;30.21;29.83 22.010000228881836;22.84000015258789;21.09000015258789;19.84000015258789;21.15999984741211;23.559999465942383;24.020000457763672;25.93000030517578;24.43000030517578;26.35999870300293;28.110000610351562;27.43000030517578;27.760000228881836;28.020000457763672;31.170000076293945;27.369998931884766;28.190000534057617;29.34000015258789;30.21000099182129;29.829999923706055 20.859999656677246;21.149999618530273;21.040000915527344;21.1200008392334;20.964999198913574;21.299999237060547;21.5600004196167;21.924999237060547;22.809999465942383;22.655000686645508;23.71000099182129;23.91499900817871;23.91499900817871;23.31999969482422;22.880000114440918;24.71500015258789;26.35999870300293;26.144999504089355;27.43000030517578;25.93000030517578 False 20.0 20.0 0.0 0.2195663452148437 1.102508783340454 2.0 0.24 0.23 8.1 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.19 6.22 3653.0 2.01796085224777 29.26822618207245 28.0 2.0 1KBN True 0.0099999999999999 False True 1KBN_GSH_F 1kbn 2001-11-06 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 1kbn__1__1.A_1.B__1.F 1kbn 1 artifact 18 15 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F B 2 1kbn__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -10.7824;43.81685;40.7336 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 15 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.J B 5 1.A_98_97;1.B_51_50;1.B_65_64;1.B_52_51;1.B_44_43;1.B_66_65;1.B_13_12;1.B_64_63 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103 15.0 0.78 12.0 0.84 15.0 ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.00'] ['2.46'] ['115.17'] Pass GSH -1097381 30 4L8E__B__GSH 0.944 0.089 24.08 1.0 20.0 1.0 A 301.0 B 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;13;10;9;7;10;12;9;9;10;9;8;10;7;10;8;6;5;12;5;8;9;9;5;10;9;11;11;12;12;13;8;15;7;10;20;20;12 5;7;7;7;8;4;12;9;8;6;9;11;8;8;9;8;7;9;6;9;7;5;4;11;4;7;8;8;4;9;8;10;10;11;11;12;7;14;6;9;20;14;12 5;7;7;7;8;4;12;9;8;6;9;11;8;8;9;8;7;9;6;9;7;5;4;11;4;7;8;8;4;9;8;10;10;11;11;12;7;14;6;9;20;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:LYS.41-.;4L8E_A:ILE.60-.;4L8E_A:SER.61-.;4L8E_A:GLN.65-.;4L8E_A:PHE.66-.;4L8E_A:ASN.76-.;4L8E_A:ASN.77-.;4L8E_A:LYS.78-.;4L8E_A:ILE.79-.;4L8E_A:PRO.80-.;4L8E_A:GLU.98-.;4L8E_A:SER.99-.;4L8E_A:GLN.131-.;4L8E_A:VAL.132-.;4L8E_A:ALA.133-.;4L8E_A:GLY.134-.;4L8E_A:PHE.135-.;4L8E_A:GLY.136-.;4L8E_A:PRO.137-.;4L8E_A:MET.138-.;4L8E_A:LEU.139-.;4L8E_A:GLY.140-.;4L8E_A:GLN.141-.;4L8E_A:ASN.142-.;4L8E_A:HIS.143-.;4L8E_A:HIS.144-.;4L8E_A:PHE.145-.;4L8E_A:ARG.147-.;4L8E_A:TYR.148-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_A:CYS.199-.;4L8E_A:GLN.203-.;4L8E_C:GSH..-.;4L8E_D:GSH..-.;4L8E_F:MES..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14 25.270000457763672;27.90999984741211;43.38999938964844;37.0;37.29999923706055;23.030000686645508;23.100000381469727;21.85999870300293;22.690000534057617;21.84000015258789;18.940000534057617;17.369998931884766;19.790000915527344;22.489999771118164;30.90999984741211;17.630001068115234;17.610000610351562;18.649999618530273;17.290000915527344;17.479999542236328;30.31999969482422;30.31999969482422;33.4900016784668;27.64000129699707;27.64000129699707;27.720001220703125;27.720001220703125;26.21000099182129;22.73000144958496;26.989999771118164;26.989999771118164;37.09000015258789;21.149999618530273;21.14000129699707;21.14000129699707 22.780000686645508;22.73000144958496;24.045000076293945;25.93000030517578;22.84000015258789;25.09000015258789;24.074999809265137;22.200000762939453;21.369998931884766;21.14000129699707;19.76500129699707;18.84000015258789;19.369998931884766;19.079999923706055;20.94999885559082;17.579999923706055;16.95499897003174;16.270000457763672;16.030000686645508;16.035000801086426;22.905000686645508;22.690000534057617;21.614999771118164;25.734999656677246;24.074999809265137;24.045000076293945;24.21000099182129;21.5049991607666;18.940000534057617;18.394999504089355;19.979999542236328;20.619999885559082;17.479999542236328;17.6200008392334;17.369998931884766 False 35.0 20.0 0.0 0.609630823135376 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_B 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__1.B_1.C_1.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.B;1.C;1.D A;A;A 2;2;2 4l8e__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -32.503350000000005;4.362699999999999;44.3011 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 15 1.A_38_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_196_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_140_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_144_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_144_type:water_bridges__donortype:Npl__acceptortype:O.co2__protisdon:True;1.A_144_type:water_bridges__donortype:Npl__acceptortype:O.co2__protisdon:True;1.A_144_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_78_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.A_78_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;2.A_159_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_159_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;2.A_159_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_159_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_133_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.G;1.C;1.D;1.G A;A;A;A 5;2;2;5 2.A_159_130;2.A_133_104;1.A_196_167;1.A_38_9;1.A_78_49;1.A_144_115;1.A_140_111 1.A_35_6;1.A_36_7;1.A_37_8;1.A_38_9;1.A_39_10;1.A_41_12;1.A_60_31;1.A_65_36;1.A_66_37;1.A_77_48;1.A_78_49;1.A_79_50;1.A_131_102;1.A_132_103;1.A_136_107;1.A_137_108;1.A_138_109;1.A_139_110;1.A_140_111;1.A_141_112;1.A_143_114;1.A_144_115;1.A_147_118;1.A_196_167;2.A_133_104;2.A_134_105;2.A_138_109;2.A_159_130;2.A_163_134;2.A_166_137 15.0 2.1 18.0 1.25 23.0 ['CB1,CA1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['31', '1901', '34', '1637'] ['1.53', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.01', '0.02', '0.00'] ['-2.21', '5.36', '-3.83', '4.14'] ['1.48', '1.45', '1.48', '1.42'] ['O2,C2,N3', 'CA2,CB2,SG2'] ['1637', '34'] ['122.99', '114.19'] ['2.15', '1.12'] ['0.04', '0.24'] ['-2.30', '-2.98'] ['118.05', '110.85'] ['HSG', 'SG2', 'SG2', 'CB2'] ['0.73', '2.71', '2.59', '2.25'] ['0.69', '0.61', '0.43', '0.49'] ['1', '2', '5', '4'] Pass GSH -1097382 31 4L8E__C__GSH 0.972 0.099 15.81 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.064;0.052;0.054;0.049;0.069;0.086;0.107;0.093;0.056;0.123;0.119;0.099;0.078;0.076;0.064;0.077;0.044;0.081;0.049;0.082;0.072;0.066;0.07;0.079;0.066;0.096;0.079;0.086;0.14;0.143;0.128;0.12;0.13;0.114;0.136;0.125;0.162;0.155;0.105;0.095;0.069;0.069;0.07;0.142;0.103;0.09;0.089;0.209 -0.669;-0.995;-0.797;-0.904;-0.496;-0.152;0.109;0.068;-0.886;-0.113;0.583;0.048;-0.461;-0.567;-0.619;-0.279;-0.889;-0.411;-1.084;-0.232;-0.513;-0.623;-0.552;-0.801;-0.834;0.051;-0.234;-0.12;0.187;0.9;0.752;0.689;0.877;0.437;1.013;0.189;1.775;1.477;0.303;0.03;-0.4;-0.749;-0.485;1.185;0.193;0.117;nan;nan 0.971;0.985;0.982;0.985;0.964;0.981;0.983;0.986;0.971;0.983;0.983;0.966;0.972;0.968;0.962;0.983;0.991;0.96;0.979;0.966;0.974;0.984;0.987;0.979;0.984;0.985;0.99;0.983;0.982;0.99;0.98;0.989;0.985;0.989;0.99;0.991;0.992;0.982;0.981;0.982;0.988;0.984;0.968;0.985;0.985;0.984;0.944;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.75;16.65;15.71;16.44;16.08;16.77;16.4;22.46;20.68;25.91;30.39;32.14;18.91;19.98;19.3;19.3;19.67;26.95;24.82;31.09;38.57;16.04;17.45;18.0;21.76;18.48;19.52;17.18;20.68;17.79;19.91;19.64;22.36;19.24;20.94;22.18;22.18;20.61;24.81;21.34;23.89;26.83;14.51;18.67;15.93;16.82;25.4;17.41;22.4;30.48;30.48;30.48;17.95;17.83;16.39;22.08;20.18;22.83;20.13;21.4;24.22;24.22;27.4;27.4;24.16;24.16;15.25;15.27;15.97;14.5;17.46;22.41;19.98;18.3;18.33;20.95;26.9;23.97;23.97;23.97;14.99;15.95;16.38;14.89;15.78;18.51;17.33;19.14;18.94;18.94;22.21;22.21;20.8;20.8;14.84;12.07;14.02;14.18;13.64;14.82;14.85;13.85;17.81;14.48;16.37;16.37;16.62;16.62;13.44;14.36;13.68;14.6;16.13;17.23;17.23;13.68;13.1;14.9;14.02;14.13;15.77;15.88;17.81;19.92;19.62;18.77;23.97;16.42;15.72;16.95;16.95;19.06;21.37;23.9;23.55;28.76;13.67;12.42;12.8;14.46;12.32;12.75;11.77;12.54;14.13;16.4;14.91;14.78;14.78;15.3;15.3;14.12;14.12;15.05;15.05;16.95;16.95;16.95;12.07;12.17;15.27;14.96;12.87;14.35;15.49;15.54;14.48;14.6;15.44;17.22;17.22;18.59;18.59;18.59;18.65;18.65;18.65;18.85;19.36;21.44;22.69;22.25;22.36;21.72;28.15;22.61;23.23;26.69;26.83;26.83;26.06;26.06;26.06;33.77;33.77;33.77;21.01;21.4;21.18;21.47;20.61;27.78;26.01;29.44;25.21;25.68;24.73;24.73;20.16;19.01;21.68;22.75;21.12;27.54;21.54;38.85;24.2;22.81;25.34;33.05;33.05;25.85;25.85;25.85;46.61;46.61;46.61;19.39;18.63;19.18;23.94;23.56;30.64;23.27;22.35;28.28;28.28;36.76;20.67;20.37;22.65;24.55;21.12;24.8;24.45;25.34;25.34;25.34;20.45;19.51;22.25;21.54;24.54;23.41;23.41;21.77;26.45;22.09;21.95;25.95;33.36;29.35;32.42;26.12;31.74;31.14;31.14;17.51;17.01;20.26;20.17;15.76;17.81;20.66;19.26;17.79;21.02;20.41;18.91;18.91;21.37;21.37;21.35;21.35;19.71;22.24;23.88;28.41;23.79;24.9;33.22;34.26;30.85;36.58;27.51;23.65;26.69;28.55;28.55;39.87;41.11;37.02;43.9;33.02;21.85;19.3;17.57;19.76;21.69;18.42;21.53;15.73;19.17;14.87;18.94;26.22;23.16;26.03;26.03;25.83;18.88;23.01;17.85;22.73;17.41;14.04;13.6;15.08;15.19;14.82;15.98;16.48;20.89;16.84;18.23;18.23;19.77;19.77;14.26;13.38;13.72;17.78;16.03;16.29;20.8;15.93;17.11;16.06;19.24;19.24;19.12;19.12;13.52;14.52;14.25;14.34;14.88;15.69;18.98;25.3;37.21;16.22;17.43;17.86;17.86;18.83;18.83;22.78;22.78;30.36;30.36;44.65;44.65;44.65;14.75;12.76;12.56;13.25;15.6;15.38;17.31;18.5;17.7;15.31;18.72;18.46;18.46;20.77;20.77;20.77;22.2;22.2;22.2;12.41;13.3;14.21;13.89;15.19;14.96;14.96;15.96;18.22;18.22;17.96;17.96;17.95;17.95;13.32;14.01;13.54;14.21;15.04;15.98;16.81;18.05;18.05;18.05;15.09;13.29;13.88;13.23;14.04;15.44;17.56;14.17;18.28;15.38;16.7;18.11;15.95;16.84;16.84;21.07;17.0;21.93;18.45;20.04;12.79;12.61;11.94;13.47;12.34;12.89;14.94;14.85;15.1;15.35;15.14;14.81;14.81;15.47;15.47;13.73;9.86;11.97;12.41;12.65;12.78;16.48;11.83;15.18;15.18;15.33;10.76;13.39;13.64;13.31;12.91;16.06;16.06;12.87;13.51;11.16;13.79;13.99;15.45;16.21;16.79;16.79;16.79;12.29;10.36;12.45;14.72;12.38;13.83;16.16;13.48;14.74;12.44;14.86;16.59;16.59;19.39;19.39;19.39;16.18;16.18;16.18;11.86;12.2;13.08;13.86;12.23;11.58;14.59;14.95;14.23;14.64;14.67;14.67;13.9;17.51;17.51;17.51;17.94;17.94;17.94;12.59;11.9;12.69;11.98;11.93;14.05;15.57;13.45;15.1;14.28;14.32;14.32;16.86;18.69;18.69;18.69;16.14;16.14;16.14;12.71;11.94;11.14;13.12;12.16;11.75;11.42;13.49;13.04;15.25;14.33;14.59;14.59;14.1;14.1;15.64;15.64;12.12;13.22;13.14;12.05;12.47;15.62;15.78;14.54;15.86;14.96;18.75;18.75;18.75;18.93;18.93;18.93;11.11;11.01;11.5;14.9;15.05;13.33;13.22;18.06;18.06;18.06;13.36;13.6;17.37;16.13;16.04;16.32;16.32;14.14;14.28;15.81;15.62;17.58;13.75;13.19;17.14;21.1;21.1;16.5;16.5;15.83;15.83;15.54;15.15;18.81;16.49;18.65;18.18;18.18;17.74;17.96;18.41;19.82;19.79;16.78;19.74;20.25;20.76;21.29;21.55;23.75;23.75;20.13;20.13;24.91;24.91;19.37;20.7;23.8;24.15;19.08;21.79;25.41;23.65;23.18;24.06;23.24;24.84;22.9;22.9;30.49;28.38;27.82;28.87;13.92;12.64;14.05;13.33;12.71;16.71;15.16;15.25;15.25;15.25;14.5;15.35;15.43;16.1;18.44;14.87;15.34;18.42;22.12;22.12;17.84;17.84;18.41;18.41;17.36;14.1;15.89;17.51;12.37;14.36;13.79;13.61;13.76;13.62;14.13;15.63;14.45;17.88;20.83;16.92;14.84;14.84;16.55;16.51;16.96;18.76;17.34;21.46;25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14;42.21;44.2;28.04;47.36;41.15;45.58;53.94;45.2;49.81;43.74;55.11;62.61;59.17;69.76;50.65;50.65;56.83;49.38;54.24;54.24;59.77;52.49;66.14;66.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;6;8;8;8;9;5;13;10;9;9;9;9;7;6;5;9;10;12;12;9;9;10;9;8;6;12;10;7;5;6;9;9;9;10;8;6;5;8;5;10;11;6;8;15;20;20 12;12;5;7;7;7;8;4;12;9;8;8;8;8;6;5;4;8;9;11;11;8;8;9;8;7;5;11;9;6;4;5;8;8;8;9;7;5;4;7;4;9;10;5;7;14;20;14 12;12;5;7;7;7;8;4;12;9;8;8;8;8;6;5;4;8;9;11;11;8;8;9;8;7;5;11;9;6;4;5;8;8;8;9;7;5;4;7;4;9;10;5;7;14;20;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:TYR.32-.;4L8E_A:TYR.33-.;4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:LYS.41-.;4L8E_A:ILE.42-.;4L8E_A:ILE.58-.;4L8E_A:ASP.59-.;4L8E_A:ILE.60-.;4L8E_A:SER.61-.;4L8E_A:ALA.62-.;4L8E_A:GLY.63-.;4L8E_A:ASP.64-.;4L8E_A:GLN.65-.;4L8E_A:PHE.66-.;4L8E_A:PHE.70-.;4L8E_A:ASN.76-.;4L8E_A:ASN.77-.;4L8E_A:LYS.78-.;4L8E_A:ILE.79-.;4L8E_A:PRO.80-.;4L8E_A:ALA.81-.;4L8E_A:PHE.97-.;4L8E_A:GLU.98-.;4L8E_A:SER.99-.;4L8E_A:GLY.100-.;4L8E_A:ALA.101-.;4L8E_A:ILE.102-.;4L8E_A:LEU.103-.;4L8E_A:LEU.128-.;4L8E_A:GLN.131-.;4L8E_A:VAL.132-.;4L8E_A:ALA.133-.;4L8E_A:GLY.136-.;4L8E_A:PRO.137-.;4L8E_A:GLY.140-.;4L8E_A:GLN.141-.;4L8E_A:HIS.143-.;4L8E_A:ALA.192-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_B:GSH..-.;4L8E_D:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 12.16;12.37;13.97;13.0;15.91;13.36;12.94;14.7;14.05;14.41;14.75;16.36;15.09;13.62;20.44;16.55;16.24;24.09;21.11;21.09;14.6;14.6;14.85;16.03;16.03;15.53;15.53;17.29;17.7;16.35;16.35;24.53;19.87;19.49;19.49 12.160000801086426;12.369999885559082;13.969999313354492;13.0;15.90999984741211;13.360000610351562;12.9399995803833;14.699999809265137;14.050000190734863;14.40999984741211;14.75;16.35999870300293;15.09000015258789;13.620000839233398;20.440000534057617;16.549999237060547;16.240001678466797;24.09000015258789;21.110000610351562;21.09000015258789;14.600000381469727;14.600000381469727;14.850000381469727;16.030000686645508;16.030000686645508;15.529999732971191;15.529999732971191;17.290000915527344;17.700000762939453;16.349998474121094;16.349998474121094;24.530000686645508;19.869998931884766;19.489999771118164;19.489999771118164 15.365000247955322;15.365000247955322;15.300000190734863;15.28499984741211;15.050000190734863;15.690000534057617;16.349998474121094;17.290000915527344;17.459999084472656;17.85999870300293;18.760000228881836;19.489999771118164;18.994999885559082;18.760000228881836;17.94999885559082;20.874999046325684;21.09000015258789;20.71500015258789;21.540000915527344;20.799999237060547;15.160000324249268;15.620000839233398;15.380000114440918;15.735000133514404;16.08000087738037;16.155000686645508;16.200000762939453;17.665000915527344;18.960000038146973;19.979999542236328;18.74000072479248;18.5;21.14000129699707;21.68000030517578;20.770000457763672 False 35.0 20.0 0.0 0.6628267765045166 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_C 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__1.B_1.C_1.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.B;1.C;1.D A;A;A 2;2;2 4l8e__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -30.60915;8.82085;42.921350000000004 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 33 18 1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_98_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_38_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_78_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_78_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_78_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_76_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_100_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.G;1.B;1.G A;A;A 5;2;5 1.A_38_9;1.A_131_102;1.A_76_47;1.A_99_70;1.A_98_69;1.A_78_49;1.A_65_36;1.A_79_50;1.A_41_12;1.A_100_71 1.A_34_5;1.A_35_6;1.A_36_7;1.A_37_8;1.A_38_9;1.A_39_10;1.A_41_12;1.A_58_29;1.A_60_31;1.A_63_34;1.A_65_36;1.A_66_37;1.A_70_41;1.A_76_47;1.A_77_48;1.A_78_49;1.A_79_50;1.A_80_51;1.A_97_68;1.A_98_69;1.A_99_70;1.A_100_71;1.A_102_73;1.A_131_102;1.A_132_103;1.A_136_107;1.A_137_108;1.A_196_167;2.A_129_100;2.A_130_101;2.A_133_104;2.A_134_105;2.A_166_137 15.0 1.86 18.0 1.37 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['4.19', '-3.04', '4.29'] ['1.43', '1.49', '1.43'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.03', '0.04', '0.21', '0.08'] ['2.14', '-2.27', '-2.95', '2.27'] ['120.67', '118.94', '110.88', '120.63'] ['HSG', 'HSG', 'SG2'] ['0.73', '2.25', '2.71'] ['0.69', '0.49', '0.61'] ['1', '4', '2'] Pass GSH -1097383 32 4L8E__D__GSH 0.845 0.209 49.13 1.0 14.0 1.0 A 303.0 D 2.0 . True 0.052;0.054;0.049;0.069;0.086;0.107;0.093;0.056;0.076;0.066;0.066;0.069;0.07;0.06;0.082;0.094;0.103;0.09;0.076;0.092;0.038;0.078;0.194;0.187;0.057;0.188;0.076;0.089;0.099 -0.995;-0.797;-0.904;-0.496;-0.152;0.109;0.068;-0.886;-0.567;-0.834;-0.819;-0.4;-0.485;-0.672;-0.562;0.144;0.193;0.117;-0.302;-0.598;-1.249;-0.29;0.982;1.698;-0.95;0.905;-0.344;nan;nan 0.985;0.982;0.985;0.964;0.981;0.983;0.986;0.971;0.968;0.984;0.972;0.988;0.968;0.967;0.948;0.983;0.985;0.984;0.987;0.957;0.99;0.95;0.886;0.946;0.975;0.97;0.953;0.944;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.04;17.45;18.0;21.76;18.48;19.52;17.18;20.68;17.79;19.91;19.64;22.36;19.24;20.94;22.18;22.18;20.61;24.81;21.34;23.89;26.83;14.51;18.67;15.93;16.82;25.4;17.41;22.4;30.48;30.48;30.48;17.95;17.83;16.39;22.08;20.18;22.83;20.13;21.4;24.22;24.22;27.4;27.4;24.16;24.16;15.25;15.27;15.97;14.5;17.46;22.41;19.98;18.3;18.33;20.95;26.9;23.97;23.97;23.97;14.99;15.95;16.38;14.89;15.78;18.51;17.33;19.14;18.94;18.94;22.21;22.21;20.8;20.8;14.84;12.07;14.02;14.18;13.64;14.82;14.85;13.85;17.81;14.48;16.37;16.37;16.62;16.62;13.44;14.36;13.68;14.6;16.13;17.23;17.23;13.68;13.1;14.9;14.02;14.13;15.77;15.88;17.81;19.92;19.62;18.77;23.97;16.42;15.72;16.95;16.95;19.06;21.37;23.9;23.55;28.76;20.16;19.01;21.68;22.75;21.12;27.54;21.54;38.85;24.2;22.81;25.34;33.05;33.05;25.85;25.85;25.85;46.61;46.61;46.61;14.75;12.76;12.56;13.25;15.6;15.38;17.31;18.5;17.7;15.31;18.72;18.46;18.46;20.77;20.77;20.77;22.2;22.2;22.2;13.46;15.01;13.62;17.03;15.7;18.71;17.97;28.6;16.15;18.01;18.84;18.84;22.45;21.57;21.57;21.57;34.32;34.32;34.32;15.54;15.15;18.81;16.49;18.65;18.18;18.18;19.37;20.7;23.8;24.15;19.08;21.79;25.41;23.65;23.18;24.06;23.24;24.84;22.9;22.9;30.49;28.38;27.82;28.87;20.03;18.7;19.5;20.03;21.35;21.21;20.74;21.61;23.57;22.62;24.03;22.44;25.62;25.62;24.89;25.93;28.28;27.14;21.57;24.35;23.16;24.38;23.99;24.21;27.07;31.16;25.44;31.51;35.27;25.89;29.22;28.78;28.78;29.06;29.06;32.48;32.48;37.39;37.81;37.81;42.33;42.33;14.4;13.85;12.51;15.55;14.92;15.22;15.44;14.95;17.76;17.64;19.94;23.13;17.28;16.62;17.9;17.9;18.53;17.94;21.31;21.17;27.76;14.5;15.35;15.43;16.1;18.44;14.87;15.34;18.42;22.12;22.12;17.84;17.84;18.41;18.41;17.36;14.1;15.89;17.51;12.37;14.36;13.79;13.61;13.76;13.62;14.13;15.63;14.45;17.88;20.83;16.92;14.84;14.84;16.55;16.51;16.96;18.76;17.34;21.46;17.02;17.93;18.27;19.92;15.92;20.43;21.52;19.11;19.11;19.11;16.34;20.84;19.15;23.59;19.09;42.96;37.28;45.35;61.88;19.61;25.0;22.91;22.91;51.56;51.56;44.74;44.74;54.42;54.42;74.26;74.26;74.26;19.28;19.36;20.23;22.31;23.82;26.3;23.14;23.24;28.59;28.59;22.08;23.89;23.6;24.85;19.03;20.35;24.38;25.61;26.03;30.84;31.18;37.05;26.5;28.67;22.83;22.83;29.25;30.73;31.24;37.01;44.46;24.16;26.95;29.41;29.47;29.16;47.0;54.79;52.99;63.23;28.99;32.34;34.99;34.99;56.4;56.4;27.47;30.73;34.43;37.31;31.25;53.22;71.63;65.02;77.88;72.04;32.97;36.87;37.5;37.5;85.95;78.02;93.46;86.44;27.03;25.14;26.54;25.97;20.49;20.28;18.48;20.8;19.45;32.43;30.16;24.59;24.59;24.33;24.33;23.34;23.34;26.7;26.25;27.28;31.5;28.51;40.19;54.91;62.08;64.11;32.04;31.5;34.21;34.21;48.22;48.22;65.89;65.89;74.49;74.49;76.93;76.93;76.93;19.5;19.36;24.27;29.99;20.04;18.61;16.94;22.88;19.66;17.45;16.99;19.3;23.4;23.23;24.04;24.04;20.32;27.45;23.6;20.94;23.16;25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14;12.16;12.37;13.97;13.0;15.91;13.36;12.94;14.7;14.05;14.41;14.75;16.36;15.09;13.62;20.44;16.55;16.24;24.09;21.11;21.09;14.6;14.6;14.85;16.03;16.03;15.53;15.53;17.29;17.7;16.35;16.35;24.53;19.87;19.49;19.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;8;8;8;9;5;13;9;9;9;5;11;11;12;13;8;15;6;10;7;13;10;11;10;10;13;20;20 12;5;7;7;7;8;4;12;8;8;8;4;10;10;11;12;7;14;5;9;6;12;9;10;9;9;12;20;20 12;5;7;7;7;8;4;12;8;8;8;4;10;10;11;12;7;14;5;9;6;12;9;10;9;9;12;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:TYR.33-.;4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:ILE.60-.;4L8E_A:ILE.79-.;4L8E_A:LEU.139-.;4L8E_A:GLY.140-.;4L8E_A:HIS.143-.;4L8E_A:HIS.144-.;4L8E_A:ARG.147-.;4L8E_A:TYR.194-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_A:ALA.197-.;4L8E_A:LYS.198-.;4L8E_A:CYS.199-.;4L8E_A:TYR.200-.;4L8E_A:GLU.201-.;4L8E_A:HIS.202-.;4L8E_A:GLN.203-.;4L8E_A:LYS.204-.;4L8E_A:TYR.230-.;4L8E_B:GSH..-.;4L8E_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 24.0 14.0 0.0 False 42.21;44.2;28.04;47.36;41.15;45.58;53.94;45.2;49.81;43.74;55.11;62.61;59.17;69.76;50.65;50.65;56.83;49.38;54.24;54.24;59.77;52.49;66.14;66.14 42.209999084472656;44.20000076293945;28.040000915527344;47.36000061035156;41.14999771118164;45.58000183105469;53.94000244140625;45.20000076293945;49.80999755859375;43.7400016784668;55.1099967956543;62.6099967956543;59.16999816894531;69.75999450683594;50.64999771118164;50.64999771118164;56.82999801635742;49.380001068115234;54.2400016784668;54.2400016784668;59.77000045776367;52.4900016784668;66.13999938964844;66.13999938964844 23.195000648498535;23.18000030517578;22.1200008392334;23.969999313354492;23.549999237060547;23.81999969482422;23.240001678466797;26.399999618530273;26.72499942779541;23.969999313354492;24.135000228881836;27.06999969482422;25.6200008392334;28.869998931884766;22.21000099182129;23.195000648498535;26.989999771118164;23.02500057220459;28.59000015258789;24.71500015258789;27.469999313354492;23.969999313354492;23.100000381469727;23.34000015258789 False 24.0 14.0 0.0 0.4071400165557861 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_D 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__1.B_1.C_1.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.B;1.C;1.D A;A;A 2;2;2 4l8e__1__1.D 1 D GSH SMALLMOLECULE cofactor 7 -39.88235714285714;4.3155;38.98942857142857 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[CH] [H][C]C(=O)[N][C]([C]S[H])C(=O)[N][C]C(=O)O[H] 210.981352576 -1.41654 2.0 5.0 0.0 14.0 False False True True 4 17 4 1.A_143_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;1.A_40_type:hydrophobic_contacts;1.A_147_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_35_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.B;1.G A;A 2;5 1.A_143_114;1.A_35_6;1.A_40_11;1.A_147_118 1.A_33_4;1.A_35_6;1.A_36_7;1.A_37_8;1.A_40_11;1.A_60_31;1.A_143_114;1.A_147_118;1.A_195_166;1.A_196_167;1.A_198_169;1.A_199_170;1.A_200_171;1.A_201_172;1.A_202_173;1.A_203_174;1.A_230_201 7.0 2.29 13.0 1.57 16.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.49'] ['40.10'] ['4.67'] ['3.45'] ['160.55'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1229', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01'] ['3.96', '-2.27', '6.22'] ['1.48', '1.50', '1.47'] ['CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['366', '34', '303'] ['116.54', '114.19', '112.74'] ['2.02', '1.12', '3.47'] ['0.02', '1.52', '0.05'] ['2.35', '-4.11', '2.52'] ['121.28', '109.57', '121.48'] ['SG2', 'HA31'] ['2.30', '2.59'] ['1.28', '0.43'] ['0', '5'] Pass GSH -1097384 33 4L8E__B__GSH 0.944 0.089 24.08 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.054;0.049;0.069;0.086;0.107;0.093;0.056;0.123;0.076;0.064;0.049;0.082;0.066;0.07;0.079;0.066;0.096;0.14;0.143;0.125;0.162;0.155;0.1;0.105;0.105;0.095;0.087;0.066;0.069;0.069;0.067;0.07;0.06;0.055;0.082;0.106;0.103;0.09;0.038;0.057;0.099;0.209;0.101 -0.797;-0.904;-0.496;-0.152;0.109;0.068;-0.886;-0.113;-0.567;-0.619;-1.084;-0.232;-0.623;-0.552;-0.801;-0.834;0.051;0.187;0.9;0.189;1.775;1.477;0.205;0.412;0.303;0.03;-0.191;-0.819;-0.4;-0.749;-0.605;-0.485;-0.672;-0.989;-0.562;0.469;0.193;0.117;-1.249;-0.95;nan;nan;nan 0.982;0.985;0.964;0.981;0.983;0.986;0.971;0.983;0.968;0.962;0.979;0.966;0.984;0.987;0.979;0.984;0.985;0.982;0.99;0.991;0.992;0.982;0.971;0.987;0.981;0.982;0.987;0.972;0.988;0.984;0.953;0.968;0.967;0.97;0.948;0.956;0.985;0.984;0.99;0.975;0.972;0.845;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.51;18.67;15.93;16.82;25.4;17.41;22.4;30.48;30.48;30.48;17.95;17.83;16.39;22.08;20.18;22.83;20.13;21.4;24.22;24.22;27.4;27.4;24.16;24.16;15.25;15.27;15.97;14.5;17.46;22.41;19.98;18.3;18.33;20.95;26.9;23.97;23.97;23.97;14.99;15.95;16.38;14.89;15.78;18.51;17.33;19.14;18.94;18.94;22.21;22.21;20.8;20.8;14.84;12.07;14.02;14.18;13.64;14.82;14.85;13.85;17.81;14.48;16.37;16.37;16.62;16.62;13.44;14.36;13.68;14.6;16.13;17.23;17.23;13.68;13.1;14.9;14.02;14.13;15.77;15.88;17.81;19.92;19.62;18.77;23.97;16.42;15.72;16.95;16.95;19.06;21.37;23.9;23.55;28.76;13.67;12.42;12.8;14.46;12.32;12.75;11.77;12.54;14.13;16.4;14.91;14.78;14.78;15.3;15.3;14.12;14.12;15.05;15.05;16.95;16.95;16.95;20.16;19.01;21.68;22.75;21.12;27.54;21.54;38.85;24.2;22.81;25.34;33.05;33.05;25.85;25.85;25.85;46.61;46.61;46.61;19.39;18.63;19.18;23.94;23.56;30.64;23.27;22.35;28.28;28.28;36.76;17.51;17.01;20.26;20.17;15.76;17.81;20.66;19.26;17.79;21.02;20.41;18.91;18.91;21.37;21.37;21.35;21.35;19.71;22.24;23.88;28.41;23.79;24.9;33.22;34.26;30.85;36.58;27.51;23.65;26.69;28.55;28.55;39.87;41.11;37.02;43.9;33.02;17.41;14.04;13.6;15.08;15.19;14.82;15.98;16.48;20.89;16.84;18.23;18.23;19.77;19.77;14.26;13.38;13.72;17.78;16.03;16.29;20.8;15.93;17.11;16.06;19.24;19.24;19.12;19.12;13.52;14.52;14.25;14.34;14.88;15.69;18.98;25.3;37.21;16.22;17.43;17.86;17.86;18.83;18.83;22.78;22.78;30.36;30.36;44.65;44.65;44.65;14.75;12.76;12.56;13.25;15.6;15.38;17.31;18.5;17.7;15.31;18.72;18.46;18.46;20.77;20.77;20.77;22.2;22.2;22.2;12.41;13.3;14.21;13.89;15.19;14.96;14.96;15.96;18.22;18.22;17.96;17.96;17.95;17.95;12.79;12.61;11.94;13.47;12.34;12.89;14.94;14.85;15.1;15.35;15.14;14.81;14.81;15.47;15.47;13.73;9.86;11.97;12.41;12.65;12.78;16.48;11.83;15.18;15.18;15.33;12.71;11.94;11.14;13.12;12.16;11.75;11.42;13.49;13.04;15.25;14.33;14.59;14.59;14.1;14.1;15.64;15.64;12.12;13.22;13.14;12.05;12.47;15.62;15.78;14.54;15.86;14.96;18.75;18.75;18.75;18.93;18.93;18.93;11.11;11.01;11.5;14.9;15.05;13.33;13.22;18.06;18.06;18.06;15.96;14.4;13.96;15.89;19.16;17.27;17.27;13.52;15.3;14.86;16.41;15.64;15.03;14.5;14.24;16.76;14.92;15.54;16.23;18.36;18.76;18.76;17.4;17.09;20.12;17.9;18.65;13.36;13.6;17.37;16.13;16.04;16.32;16.32;14.14;14.28;15.81;15.62;17.58;13.75;13.19;17.14;21.1;21.1;16.5;16.5;15.83;15.83;14.9;15.69;15.52;17.11;15.31;14.42;22.29;22.85;17.88;18.83;18.37;18.37;17.3;17.3;27.42;27.42;27.42;13.46;15.01;13.62;17.03;15.7;18.71;17.97;28.6;16.15;18.01;18.84;18.84;22.45;21.57;21.57;21.57;34.32;34.32;34.32;15.54;15.15;18.81;16.49;18.65;18.18;18.18;17.74;17.96;18.41;19.82;19.79;16.78;19.74;20.25;20.76;21.29;21.55;23.75;23.75;20.13;20.13;24.91;24.91;17.9;18.73;20.9;22.25;20.51;31.17;28.38;25.71;21.48;22.47;24.61;24.61;30.85;30.85;19.37;20.7;23.8;24.15;19.08;21.79;25.41;23.65;23.18;24.06;23.24;24.84;22.9;22.9;30.49;28.38;27.82;28.87;20.03;18.7;19.5;20.03;21.35;21.21;20.74;21.61;23.57;22.62;24.03;22.44;25.62;25.62;24.89;25.93;28.28;27.14;18.92;20.23;21.1;21.7;22.45;23.25;22.91;19.53;26.4;20.51;23.02;22.7;24.27;26.94;26.94;27.5;23.43;31.68;24.62;27.62;21.57;24.35;23.16;24.38;23.99;24.21;27.07;31.16;25.44;31.51;35.27;25.89;29.22;28.78;28.78;29.06;29.06;32.48;32.48;37.39;37.81;37.81;42.33;42.33;22.94;24.06;28.28;27.17;27.01;22.77;30.67;23.26;22.53;22.52;21.09;27.76;27.53;28.88;32.41;32.41;36.81;27.91;27.04;27.02;33.32;14.5;15.35;15.43;16.1;18.44;14.87;15.34;18.42;22.12;22.12;17.84;17.84;18.41;18.41;17.36;14.1;15.89;17.51;12.37;14.36;13.79;13.61;13.76;13.62;14.13;15.63;14.45;17.88;20.83;16.92;14.84;14.84;16.55;16.51;16.96;18.76;17.34;21.46;19.28;19.36;20.23;22.31;23.82;26.3;23.14;23.24;28.59;28.59;27.03;25.14;26.54;25.97;20.49;20.28;18.48;20.8;19.45;32.43;30.16;24.59;24.59;24.33;24.33;23.34;23.34;12.16;12.37;13.97;13.0;15.91;13.36;12.94;14.7;14.05;14.41;14.75;16.36;15.09;13.62;20.44;16.55;16.24;24.09;21.11;21.09;14.6;14.6;14.85;16.03;16.03;15.53;15.53;17.29;17.7;16.35;16.35;24.53;19.87;19.49;19.49;42.21;44.2;28.04;47.36;41.15;45.58;53.94;45.2;49.81;43.74;55.11;62.61;59.17;69.76;50.65;50.65;56.83;49.38;54.24;54.24;59.77;52.49;66.14;66.14;25.79;25.86;28.07;25.12;21.59;27.66;25.73;28.93;29.31;30.93;32.77;27.57;31.03;31.03;33.68;33.68;30.14;25.91;25.91;33.19;33.19;30.87;30.87;34.72;34.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;8;8;8;9;5;13;10;9;7;10;12;9;9;10;9;8;10;7;10;8;6;5;12;5;8;9;9;5;10;9;11;11;12;12;13;8;15;7;10;20;20;12 5;7;7;7;8;4;12;9;8;6;9;11;8;8;9;8;7;9;6;9;7;5;4;11;4;7;8;8;4;9;8;10;10;11;11;12;7;14;6;9;20;14;12 5;7;7;7;8;4;12;9;8;6;9;11;8;8;9;8;7;9;6;9;7;5;4;11;4;7;8;8;4;9;8;10;10;11;11;12;7;14;6;9;20;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:LYS.41-.;4L8E_A:ILE.60-.;4L8E_A:SER.61-.;4L8E_A:GLN.65-.;4L8E_A:PHE.66-.;4L8E_A:ASN.76-.;4L8E_A:ASN.77-.;4L8E_A:LYS.78-.;4L8E_A:ILE.79-.;4L8E_A:PRO.80-.;4L8E_A:GLU.98-.;4L8E_A:SER.99-.;4L8E_A:GLN.131-.;4L8E_A:VAL.132-.;4L8E_A:ALA.133-.;4L8E_A:GLY.134-.;4L8E_A:PHE.135-.;4L8E_A:GLY.136-.;4L8E_A:PRO.137-.;4L8E_A:MET.138-.;4L8E_A:LEU.139-.;4L8E_A:GLY.140-.;4L8E_A:GLN.141-.;4L8E_A:ASN.142-.;4L8E_A:HIS.143-.;4L8E_A:HIS.144-.;4L8E_A:PHE.145-.;4L8E_A:ARG.147-.;4L8E_A:TYR.148-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_A:CYS.199-.;4L8E_A:GLN.203-.;4L8E_C:GSH..-.;4L8E_D:GSH..-.;4L8E_F:MES..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14 25.270000457763672;27.90999984741211;43.38999938964844;37.0;37.29999923706055;23.030000686645508;23.100000381469727;21.85999870300293;22.690000534057617;21.84000015258789;18.940000534057617;17.369998931884766;19.790000915527344;22.489999771118164;30.90999984741211;17.630001068115234;17.610000610351562;18.649999618530273;17.290000915527344;17.479999542236328;30.31999969482422;30.31999969482422;33.4900016784668;27.64000129699707;27.64000129699707;27.720001220703125;27.720001220703125;26.21000099182129;22.73000144958496;26.989999771118164;26.989999771118164;37.09000015258789;21.149999618530273;21.14000129699707;21.14000129699707 22.780000686645508;22.73000144958496;24.045000076293945;25.93000030517578;22.84000015258789;25.09000015258789;24.074999809265137;22.200000762939453;21.369998931884766;21.14000129699707;19.76500129699707;18.84000015258789;19.369998931884766;19.079999923706055;20.94999885559082;17.579999923706055;16.95499897003174;16.270000457763672;16.030000686645508;16.035000801086426;22.905000686645508;22.690000534057617;21.614999771118164;25.734999656677246;24.074999809265137;24.045000076293945;24.21000099182129;21.5049991607666;18.940000534057617;18.394999504089355;19.979999542236328;20.619999885559082;17.479999542236328;17.6200008392334;17.369998931884766 False 35.0 20.0 0.0 0.609630823135376 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_B 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__2.B_2.C_2.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.B;2.C;2.D A;A;A 2;2;2 4l8e__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -32.82764999999999;4.362699999999999;62.6589 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 30 15 2.A_38_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_196_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_78_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;2.A_78_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;2.A_78_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;2.A_140_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_144_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_144_type:water_bridges__donortype:Npl__acceptortype:O.co2__protisdon:True;2.A_144_type:water_bridges__donortype:Npl__acceptortype:O.co2__protisdon:True;2.A_144_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_159_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_159_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_159_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_159_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_133_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.C;2.D;2.G;1.G A;A;A;A 2;2;5;5 2.A_78_49;2.A_196_167;2.A_38_9;2.A_144_115;2.A_140_111;1.A_133_104;1.A_159_130 1.A_133_104;1.A_134_105;1.A_138_109;1.A_159_130;1.A_163_134;1.A_166_137;2.A_35_6;2.A_36_7;2.A_37_8;2.A_38_9;2.A_39_10;2.A_41_12;2.A_60_31;2.A_65_36;2.A_66_37;2.A_77_48;2.A_78_49;2.A_79_50;2.A_131_102;2.A_132_103;2.A_136_107;2.A_137_108;2.A_138_109;2.A_139_110;2.A_140_111;2.A_141_112;2.A_143_114;2.A_144_115;2.A_147_118;2.A_196_167 15.0 2.1 18.0 1.25 23.0 ['CB1,CA1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['31', '1901', '34', '1637'] ['1.53', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.01', '0.02', '0.00'] ['-2.21', '5.36', '-3.83', '4.14'] ['1.48', '1.45', '1.48', '1.42'] ['O2,C2,N3', 'CA2,CB2,SG2'] ['1637', '34'] ['122.99', '114.19'] ['2.15', '1.12'] ['0.04', '0.24'] ['-2.30', '-2.98'] ['118.05', '110.85'] ['HSG', 'SG2', 'SG2', 'CB2'] ['0.73', '2.71', '2.59', '2.25'] ['0.69', '0.61', '0.43', '0.49'] ['1', '2', '5', '4'] Pass GSH -1097385 34 4L8E__C__GSH 0.972 0.099 15.81 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.064;0.052;0.054;0.049;0.069;0.086;0.107;0.093;0.056;0.123;0.119;0.099;0.078;0.076;0.064;0.077;0.044;0.081;0.049;0.082;0.072;0.066;0.07;0.079;0.066;0.096;0.079;0.086;0.14;0.143;0.128;0.12;0.13;0.114;0.136;0.125;0.162;0.155;0.105;0.095;0.069;0.069;0.07;0.142;0.103;0.09;0.089;0.209 -0.669;-0.995;-0.797;-0.904;-0.496;-0.152;0.109;0.068;-0.886;-0.113;0.583;0.048;-0.461;-0.567;-0.619;-0.279;-0.889;-0.411;-1.084;-0.232;-0.513;-0.623;-0.552;-0.801;-0.834;0.051;-0.234;-0.12;0.187;0.9;0.752;0.689;0.877;0.437;1.013;0.189;1.775;1.477;0.303;0.03;-0.4;-0.749;-0.485;1.185;0.193;0.117;nan;nan 0.971;0.985;0.982;0.985;0.964;0.981;0.983;0.986;0.971;0.983;0.983;0.966;0.972;0.968;0.962;0.983;0.991;0.96;0.979;0.966;0.974;0.984;0.987;0.979;0.984;0.985;0.99;0.983;0.982;0.99;0.98;0.989;0.985;0.989;0.99;0.991;0.992;0.982;0.981;0.982;0.988;0.984;0.968;0.985;0.985;0.984;0.944;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.75;16.65;15.71;16.44;16.08;16.77;16.4;22.46;20.68;25.91;30.39;32.14;18.91;19.98;19.3;19.3;19.67;26.95;24.82;31.09;38.57;16.04;17.45;18.0;21.76;18.48;19.52;17.18;20.68;17.79;19.91;19.64;22.36;19.24;20.94;22.18;22.18;20.61;24.81;21.34;23.89;26.83;14.51;18.67;15.93;16.82;25.4;17.41;22.4;30.48;30.48;30.48;17.95;17.83;16.39;22.08;20.18;22.83;20.13;21.4;24.22;24.22;27.4;27.4;24.16;24.16;15.25;15.27;15.97;14.5;17.46;22.41;19.98;18.3;18.33;20.95;26.9;23.97;23.97;23.97;14.99;15.95;16.38;14.89;15.78;18.51;17.33;19.14;18.94;18.94;22.21;22.21;20.8;20.8;14.84;12.07;14.02;14.18;13.64;14.82;14.85;13.85;17.81;14.48;16.37;16.37;16.62;16.62;13.44;14.36;13.68;14.6;16.13;17.23;17.23;13.68;13.1;14.9;14.02;14.13;15.77;15.88;17.81;19.92;19.62;18.77;23.97;16.42;15.72;16.95;16.95;19.06;21.37;23.9;23.55;28.76;13.67;12.42;12.8;14.46;12.32;12.75;11.77;12.54;14.13;16.4;14.91;14.78;14.78;15.3;15.3;14.12;14.12;15.05;15.05;16.95;16.95;16.95;12.07;12.17;15.27;14.96;12.87;14.35;15.49;15.54;14.48;14.6;15.44;17.22;17.22;18.59;18.59;18.59;18.65;18.65;18.65;18.85;19.36;21.44;22.69;22.25;22.36;21.72;28.15;22.61;23.23;26.69;26.83;26.83;26.06;26.06;26.06;33.77;33.77;33.77;21.01;21.4;21.18;21.47;20.61;27.78;26.01;29.44;25.21;25.68;24.73;24.73;20.16;19.01;21.68;22.75;21.12;27.54;21.54;38.85;24.2;22.81;25.34;33.05;33.05;25.85;25.85;25.85;46.61;46.61;46.61;19.39;18.63;19.18;23.94;23.56;30.64;23.27;22.35;28.28;28.28;36.76;20.67;20.37;22.65;24.55;21.12;24.8;24.45;25.34;25.34;25.34;20.45;19.51;22.25;21.54;24.54;23.41;23.41;21.77;26.45;22.09;21.95;25.95;33.36;29.35;32.42;26.12;31.74;31.14;31.14;17.51;17.01;20.26;20.17;15.76;17.81;20.66;19.26;17.79;21.02;20.41;18.91;18.91;21.37;21.37;21.35;21.35;19.71;22.24;23.88;28.41;23.79;24.9;33.22;34.26;30.85;36.58;27.51;23.65;26.69;28.55;28.55;39.87;41.11;37.02;43.9;33.02;21.85;19.3;17.57;19.76;21.69;18.42;21.53;15.73;19.17;14.87;18.94;26.22;23.16;26.03;26.03;25.83;18.88;23.01;17.85;22.73;17.41;14.04;13.6;15.08;15.19;14.82;15.98;16.48;20.89;16.84;18.23;18.23;19.77;19.77;14.26;13.38;13.72;17.78;16.03;16.29;20.8;15.93;17.11;16.06;19.24;19.24;19.12;19.12;13.52;14.52;14.25;14.34;14.88;15.69;18.98;25.3;37.21;16.22;17.43;17.86;17.86;18.83;18.83;22.78;22.78;30.36;30.36;44.65;44.65;44.65;14.75;12.76;12.56;13.25;15.6;15.38;17.31;18.5;17.7;15.31;18.72;18.46;18.46;20.77;20.77;20.77;22.2;22.2;22.2;12.41;13.3;14.21;13.89;15.19;14.96;14.96;15.96;18.22;18.22;17.96;17.96;17.95;17.95;13.32;14.01;13.54;14.21;15.04;15.98;16.81;18.05;18.05;18.05;15.09;13.29;13.88;13.23;14.04;15.44;17.56;14.17;18.28;15.38;16.7;18.11;15.95;16.84;16.84;21.07;17.0;21.93;18.45;20.04;12.79;12.61;11.94;13.47;12.34;12.89;14.94;14.85;15.1;15.35;15.14;14.81;14.81;15.47;15.47;13.73;9.86;11.97;12.41;12.65;12.78;16.48;11.83;15.18;15.18;15.33;10.76;13.39;13.64;13.31;12.91;16.06;16.06;12.87;13.51;11.16;13.79;13.99;15.45;16.21;16.79;16.79;16.79;12.29;10.36;12.45;14.72;12.38;13.83;16.16;13.48;14.74;12.44;14.86;16.59;16.59;19.39;19.39;19.39;16.18;16.18;16.18;11.86;12.2;13.08;13.86;12.23;11.58;14.59;14.95;14.23;14.64;14.67;14.67;13.9;17.51;17.51;17.51;17.94;17.94;17.94;12.59;11.9;12.69;11.98;11.93;14.05;15.57;13.45;15.1;14.28;14.32;14.32;16.86;18.69;18.69;18.69;16.14;16.14;16.14;12.71;11.94;11.14;13.12;12.16;11.75;11.42;13.49;13.04;15.25;14.33;14.59;14.59;14.1;14.1;15.64;15.64;12.12;13.22;13.14;12.05;12.47;15.62;15.78;14.54;15.86;14.96;18.75;18.75;18.75;18.93;18.93;18.93;11.11;11.01;11.5;14.9;15.05;13.33;13.22;18.06;18.06;18.06;13.36;13.6;17.37;16.13;16.04;16.32;16.32;14.14;14.28;15.81;15.62;17.58;13.75;13.19;17.14;21.1;21.1;16.5;16.5;15.83;15.83;15.54;15.15;18.81;16.49;18.65;18.18;18.18;17.74;17.96;18.41;19.82;19.79;16.78;19.74;20.25;20.76;21.29;21.55;23.75;23.75;20.13;20.13;24.91;24.91;19.37;20.7;23.8;24.15;19.08;21.79;25.41;23.65;23.18;24.06;23.24;24.84;22.9;22.9;30.49;28.38;27.82;28.87;13.92;12.64;14.05;13.33;12.71;16.71;15.16;15.25;15.25;15.25;14.5;15.35;15.43;16.1;18.44;14.87;15.34;18.42;22.12;22.12;17.84;17.84;18.41;18.41;17.36;14.1;15.89;17.51;12.37;14.36;13.79;13.61;13.76;13.62;14.13;15.63;14.45;17.88;20.83;16.92;14.84;14.84;16.55;16.51;16.96;18.76;17.34;21.46;25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14;42.21;44.2;28.04;47.36;41.15;45.58;53.94;45.2;49.81;43.74;55.11;62.61;59.17;69.76;50.65;50.65;56.83;49.38;54.24;54.24;59.77;52.49;66.14;66.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;6;8;8;8;9;5;13;10;9;9;9;9;7;6;5;9;10;12;12;9;9;10;9;8;6;12;10;7;5;6;9;9;9;10;8;6;5;8;5;10;11;6;8;15;20;20 12;12;5;7;7;7;8;4;12;9;8;8;8;8;6;5;4;8;9;11;11;8;8;9;8;7;5;11;9;6;4;5;8;8;8;9;7;5;4;7;4;9;10;5;7;14;20;14 12;12;5;7;7;7;8;4;12;9;8;8;8;8;6;5;4;8;9;11;11;8;8;9;8;7;5;11;9;6;4;5;8;8;8;9;7;5;4;7;4;9;10;5;7;14;20;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:TYR.32-.;4L8E_A:TYR.33-.;4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:LYS.41-.;4L8E_A:ILE.42-.;4L8E_A:ILE.58-.;4L8E_A:ASP.59-.;4L8E_A:ILE.60-.;4L8E_A:SER.61-.;4L8E_A:ALA.62-.;4L8E_A:GLY.63-.;4L8E_A:ASP.64-.;4L8E_A:GLN.65-.;4L8E_A:PHE.66-.;4L8E_A:PHE.70-.;4L8E_A:ASN.76-.;4L8E_A:ASN.77-.;4L8E_A:LYS.78-.;4L8E_A:ILE.79-.;4L8E_A:PRO.80-.;4L8E_A:ALA.81-.;4L8E_A:PHE.97-.;4L8E_A:GLU.98-.;4L8E_A:SER.99-.;4L8E_A:GLY.100-.;4L8E_A:ALA.101-.;4L8E_A:ILE.102-.;4L8E_A:LEU.103-.;4L8E_A:LEU.128-.;4L8E_A:GLN.131-.;4L8E_A:VAL.132-.;4L8E_A:ALA.133-.;4L8E_A:GLY.136-.;4L8E_A:PRO.137-.;4L8E_A:GLY.140-.;4L8E_A:GLN.141-.;4L8E_A:HIS.143-.;4L8E_A:ALA.192-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_B:GSH..-.;4L8E_D:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 12.16;12.37;13.97;13.0;15.91;13.36;12.94;14.7;14.05;14.41;14.75;16.36;15.09;13.62;20.44;16.55;16.24;24.09;21.11;21.09;14.6;14.6;14.85;16.03;16.03;15.53;15.53;17.29;17.7;16.35;16.35;24.53;19.87;19.49;19.49 12.160000801086426;12.369999885559082;13.969999313354492;13.0;15.90999984741211;13.360000610351562;12.9399995803833;14.699999809265137;14.050000190734863;14.40999984741211;14.75;16.35999870300293;15.09000015258789;13.620000839233398;20.440000534057617;16.549999237060547;16.240001678466797;24.09000015258789;21.110000610351562;21.09000015258789;14.600000381469727;14.600000381469727;14.850000381469727;16.030000686645508;16.030000686645508;15.529999732971191;15.529999732971191;17.290000915527344;17.700000762939453;16.349998474121094;16.349998474121094;24.530000686645508;19.869998931884766;19.489999771118164;19.489999771118164 15.365000247955322;15.365000247955322;15.300000190734863;15.28499984741211;15.050000190734863;15.690000534057617;16.349998474121094;17.290000915527344;17.459999084472656;17.85999870300293;18.760000228881836;19.489999771118164;18.994999885559082;18.760000228881836;17.94999885559082;20.874999046325684;21.09000015258789;20.71500015258789;21.540000915527344;20.799999237060547;15.160000324249268;15.620000839233398;15.380000114440918;15.735000133514404;16.08000087738037;16.155000686645508;16.200000762939453;17.665000915527344;18.960000038146973;19.979999542236328;18.74000072479248;18.5;21.14000129699707;21.68000030517578;20.770000457763672 False 35.0 20.0 0.0 0.6628267765045166 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_C 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__2.B_2.C_2.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.B;2.C;2.D A;A;A 2;2;2 4l8e__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -34.72185;8.82085;64.03864999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 33 18 2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_98_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_38_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_78_type:hydrophobic_contacts;2.A_78_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;2.A_78_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_78_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_76_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_131_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_100_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 2.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.B;2.G;1.G A;A;A 2;5;5 2.A_98_69;2.A_79_50;2.A_76_47;2.A_65_36;2.A_78_49;2.A_100_71;2.A_131_102;2.A_99_70;2.A_38_9;2.A_41_12 1.A_129_100;1.A_130_101;1.A_133_104;1.A_134_105;1.A_166_137;2.A_34_5;2.A_35_6;2.A_36_7;2.A_37_8;2.A_38_9;2.A_39_10;2.A_41_12;2.A_58_29;2.A_60_31;2.A_63_34;2.A_65_36;2.A_66_37;2.A_70_41;2.A_76_47;2.A_77_48;2.A_78_49;2.A_79_50;2.A_80_51;2.A_97_68;2.A_98_69;2.A_99_70;2.A_100_71;2.A_102_73;2.A_131_102;2.A_132_103;2.A_136_107;2.A_137_108;2.A_196_167 15.0 1.86 18.0 1.37 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['4.19', '-3.04', '4.29'] ['1.43', '1.49', '1.43'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.03', '0.04', '0.21', '0.08'] ['2.14', '-2.27', '-2.95', '2.27'] ['120.67', '118.94', '110.88', '120.63'] ['HSG', 'HSG', 'SG2'] ['0.73', '2.25', '2.71'] ['0.69', '0.49', '0.61'] ['1', '4', '2'] Pass GSH -1097386 35 4L8E__D__GSH 0.845 0.209 49.13 1.0 14.0 1.0 A 303.0 D 2.0 . True 0.052;0.054;0.049;0.069;0.086;0.107;0.093;0.056;0.076;0.066;0.066;0.069;0.07;0.06;0.082;0.094;0.103;0.09;0.076;0.092;0.038;0.078;0.194;0.187;0.057;0.188;0.076;0.089;0.099 -0.995;-0.797;-0.904;-0.496;-0.152;0.109;0.068;-0.886;-0.567;-0.834;-0.819;-0.4;-0.485;-0.672;-0.562;0.144;0.193;0.117;-0.302;-0.598;-1.249;-0.29;0.982;1.698;-0.95;0.905;-0.344;nan;nan 0.985;0.982;0.985;0.964;0.981;0.983;0.986;0.971;0.968;0.984;0.972;0.988;0.968;0.967;0.948;0.983;0.985;0.984;0.987;0.957;0.99;0.95;0.886;0.946;0.975;0.97;0.953;0.944;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.04;17.45;18.0;21.76;18.48;19.52;17.18;20.68;17.79;19.91;19.64;22.36;19.24;20.94;22.18;22.18;20.61;24.81;21.34;23.89;26.83;14.51;18.67;15.93;16.82;25.4;17.41;22.4;30.48;30.48;30.48;17.95;17.83;16.39;22.08;20.18;22.83;20.13;21.4;24.22;24.22;27.4;27.4;24.16;24.16;15.25;15.27;15.97;14.5;17.46;22.41;19.98;18.3;18.33;20.95;26.9;23.97;23.97;23.97;14.99;15.95;16.38;14.89;15.78;18.51;17.33;19.14;18.94;18.94;22.21;22.21;20.8;20.8;14.84;12.07;14.02;14.18;13.64;14.82;14.85;13.85;17.81;14.48;16.37;16.37;16.62;16.62;13.44;14.36;13.68;14.6;16.13;17.23;17.23;13.68;13.1;14.9;14.02;14.13;15.77;15.88;17.81;19.92;19.62;18.77;23.97;16.42;15.72;16.95;16.95;19.06;21.37;23.9;23.55;28.76;20.16;19.01;21.68;22.75;21.12;27.54;21.54;38.85;24.2;22.81;25.34;33.05;33.05;25.85;25.85;25.85;46.61;46.61;46.61;14.75;12.76;12.56;13.25;15.6;15.38;17.31;18.5;17.7;15.31;18.72;18.46;18.46;20.77;20.77;20.77;22.2;22.2;22.2;13.46;15.01;13.62;17.03;15.7;18.71;17.97;28.6;16.15;18.01;18.84;18.84;22.45;21.57;21.57;21.57;34.32;34.32;34.32;15.54;15.15;18.81;16.49;18.65;18.18;18.18;19.37;20.7;23.8;24.15;19.08;21.79;25.41;23.65;23.18;24.06;23.24;24.84;22.9;22.9;30.49;28.38;27.82;28.87;20.03;18.7;19.5;20.03;21.35;21.21;20.74;21.61;23.57;22.62;24.03;22.44;25.62;25.62;24.89;25.93;28.28;27.14;21.57;24.35;23.16;24.38;23.99;24.21;27.07;31.16;25.44;31.51;35.27;25.89;29.22;28.78;28.78;29.06;29.06;32.48;32.48;37.39;37.81;37.81;42.33;42.33;14.4;13.85;12.51;15.55;14.92;15.22;15.44;14.95;17.76;17.64;19.94;23.13;17.28;16.62;17.9;17.9;18.53;17.94;21.31;21.17;27.76;14.5;15.35;15.43;16.1;18.44;14.87;15.34;18.42;22.12;22.12;17.84;17.84;18.41;18.41;17.36;14.1;15.89;17.51;12.37;14.36;13.79;13.61;13.76;13.62;14.13;15.63;14.45;17.88;20.83;16.92;14.84;14.84;16.55;16.51;16.96;18.76;17.34;21.46;17.02;17.93;18.27;19.92;15.92;20.43;21.52;19.11;19.11;19.11;16.34;20.84;19.15;23.59;19.09;42.96;37.28;45.35;61.88;19.61;25.0;22.91;22.91;51.56;51.56;44.74;44.74;54.42;54.42;74.26;74.26;74.26;19.28;19.36;20.23;22.31;23.82;26.3;23.14;23.24;28.59;28.59;22.08;23.89;23.6;24.85;19.03;20.35;24.38;25.61;26.03;30.84;31.18;37.05;26.5;28.67;22.83;22.83;29.25;30.73;31.24;37.01;44.46;24.16;26.95;29.41;29.47;29.16;47.0;54.79;52.99;63.23;28.99;32.34;34.99;34.99;56.4;56.4;27.47;30.73;34.43;37.31;31.25;53.22;71.63;65.02;77.88;72.04;32.97;36.87;37.5;37.5;85.95;78.02;93.46;86.44;27.03;25.14;26.54;25.97;20.49;20.28;18.48;20.8;19.45;32.43;30.16;24.59;24.59;24.33;24.33;23.34;23.34;26.7;26.25;27.28;31.5;28.51;40.19;54.91;62.08;64.11;32.04;31.5;34.21;34.21;48.22;48.22;65.89;65.89;74.49;74.49;76.93;76.93;76.93;19.5;19.36;24.27;29.99;20.04;18.61;16.94;22.88;19.66;17.45;16.99;19.3;23.4;23.23;24.04;24.04;20.32;27.45;23.6;20.94;23.16;25.27;27.91;43.39;37.0;37.3;23.03;23.1;21.86;22.69;21.84;18.94;17.37;19.79;22.49;30.91;17.63;17.61;18.65;17.29;17.48;30.32;30.32;33.49;27.64;27.64;27.72;27.72;26.21;22.73;26.99;26.99;37.09;21.15;21.14;21.14;12.16;12.37;13.97;13.0;15.91;13.36;12.94;14.7;14.05;14.41;14.75;16.36;15.09;13.62;20.44;16.55;16.24;24.09;21.11;21.09;14.6;14.6;14.85;16.03;16.03;15.53;15.53;17.29;17.7;16.35;16.35;24.53;19.87;19.49;19.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;8;8;8;9;5;13;9;9;9;5;11;11;12;13;8;15;6;10;7;13;10;11;10;10;13;20;20 12;5;7;7;7;8;4;12;8;8;8;4;10;10;11;12;7;14;5;9;6;12;9;10;9;9;12;20;20 12;5;7;7;7;8;4;12;8;8;8;4;10;10;11;12;7;14;5;9;6;12;9;10;9;9;12;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L8E_A:TYR.33-.;4L8E_A:ALA.34-.;4L8E_A:PRO.35-.;4L8E_A:THR.36-.;4L8E_A:PRO.37-.;4L8E_A:ASN.38-.;4L8E_A:GLY.39-.;4L8E_A:TYR.40-.;4L8E_A:ILE.60-.;4L8E_A:ILE.79-.;4L8E_A:LEU.139-.;4L8E_A:GLY.140-.;4L8E_A:HIS.143-.;4L8E_A:HIS.144-.;4L8E_A:ARG.147-.;4L8E_A:TYR.194-.;4L8E_A:PRO.195-.;4L8E_A:TRP.196-.;4L8E_A:ALA.197-.;4L8E_A:LYS.198-.;4L8E_A:CYS.199-.;4L8E_A:TYR.200-.;4L8E_A:GLU.201-.;4L8E_A:HIS.202-.;4L8E_A:GLN.203-.;4L8E_A:LYS.204-.;4L8E_A:TYR.230-.;4L8E_B:GSH..-.;4L8E_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 24.0 14.0 0.0 False 42.21;44.2;28.04;47.36;41.15;45.58;53.94;45.2;49.81;43.74;55.11;62.61;59.17;69.76;50.65;50.65;56.83;49.38;54.24;54.24;59.77;52.49;66.14;66.14 42.209999084472656;44.20000076293945;28.040000915527344;47.36000061035156;41.14999771118164;45.58000183105469;53.94000244140625;45.20000076293945;49.80999755859375;43.7400016784668;55.1099967956543;62.6099967956543;59.16999816894531;69.75999450683594;50.64999771118164;50.64999771118164;56.82999801635742;49.380001068115234;54.2400016784668;54.2400016784668;59.77000045776367;52.4900016784668;66.13999938964844;66.13999938964844 23.195000648498535;23.18000030517578;22.1200008392334;23.969999313354492;23.549999237060547;23.81999969482422;23.240001678466797;26.399999618530273;26.72499942779541;23.969999313354492;24.135000228881836;27.06999969482422;25.6200008392334;28.869998931884766;22.21000099182129;23.195000648498535;26.989999771118164;23.02500057220459;28.59000015258789;24.71500015258789;27.469999313354492;23.969999313354492;23.100000381469727;23.34000015258789 False 24.0 14.0 0.0 0.4071400165557861 2.0283329486846924 1.7 0.1759 0.1507 2.05 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.88 0.99 3626.0 0.9750503176038304 26.893106607638188 22.89999961853028 1.7 1.7 0.800 4L8E True 0.0252 False True 4L8E_GSH_D 4l8e 2013-06-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.7 4l8e__1__1.A_2.A__2.B_2.C_2.D 4l8e 1 artifact 80 37 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 1.A;2.A A;A 1;1 235;235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.B;2.C;2.D A;A;A 2;2;2 4l8e__1__2.D 2 D GSH SMALLMOLECULE cofactor 7 -25.448642857142854;4.3155;67.97057142857142 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[CH] [H][C]C(=O)[N][C]([C]S[H])C(=O)[N][C]C(=O)O[H] 210.981352576 -1.41654 2.0 5.0 0.0 14.0 False False True True 4 17 4 2.A_143_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;2.A_40_type:hydrophobic_contacts;2.A_147_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_35_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 2.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.A A 1 235 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__D3VKV1 2.G;2.B A;A 5;2 2.A_147_118;2.A_143_114;2.A_35_6;2.A_40_11 2.A_33_4;2.A_35_6;2.A_36_7;2.A_37_8;2.A_40_11;2.A_60_31;2.A_143_114;2.A_147_118;2.A_195_166;2.A_196_167;2.A_198_169;2.A_199_170;2.A_200_171;2.A_201_172;2.A_202_173;2.A_203_174;2.A_230_201 7.0 2.29 13.0 1.57 16.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.49'] ['40.10'] ['4.67'] ['3.45'] ['160.55'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1229', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01'] ['3.96', '-2.27', '6.22'] ['1.48', '1.50', '1.47'] ['CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['366', '34', '303'] ['116.54', '114.19', '112.74'] ['2.02', '1.12', '3.47'] ['0.02', '1.52', '0.05'] ['2.35', '-4.11', '2.52'] ['121.28', '109.57', '121.48'] ['SG2', 'HA31'] ['2.30', '2.59'] ['1.28', '0.43'] ['0', '5'] Pass GSH -1102263 558 5UZ8__L__GSH 0.935 0.103 25.68 1.0 20.0 1.0 A 2611.0 L 4.0 . True 0.065;0.07;0.12;0.076;0.091;0.061;0.065;0.086;0.083;0.057;0.085;0.066;0.062;0.072;0.091;0.1;0.067;0.076;0.056;0.085;0.078;0.087;0.077 -1.078;-0.78;-0.38;-0.593;-0.474;-0.923;-1.031;-0.781;-0.918;-0.987;-0.516;-0.806;-0.907;-0.51;-0.628;-0.443;-0.828;-0.815;-1.003;-0.609;nan;nan;nan 0.976;0.967;0.962;0.972;0.983;0.975;0.963;0.959;0.972;0.984;0.964;0.968;0.979;0.983;0.964;0.933;0.983;0.969;0.98;0.969;0.998;0.999;0.999 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.84;14.96;15.74;16.28;15.01;15.17;15.37;15.54;14.8;16.1;18.0;17.84;18.7;19.33;20.93;21.01;23.05;19.51;18.77;17.58;17.07;18.93;20.5;22.52;23.16;25.04;19.89;19.25;18.27;18.58;20.68;21.87;16.86;16.45;16.48;17.03;16.28;16.7;16.6;17.26;16.21;16.32;16.09;16.19;16.69;16.69;15.8;16.95;15.55;15.66;15.38;15.28;16.04;16.68;17.48;17.2;18.42;18.83;19.05;15.27;15.86;16.93;17.47;15.84;15.18;14.43;15.37;14.23;16.95;17.15;16.02;15.36;17.23;17.59;18.24;18.31;19.29;16.44;16.31;16.57;17.82;16.61;16.62;15.8;16.95;15.41;16.18;15.96;14.51;16.93;18.36;17.13;15.94;15.87;16.18;17.37;16.18;15.71;14.94;16.17;15.74;16.09;16.57;17.37;16.24;16.13;15.49;16.21;16.4;16.79;15.84;14.83;17.86;20.11;15.51;15.45;15.67;16.07;15.89;16.33;16.87;16.46;17.48;18.28;17.61;17.78;19.78;19.7;19.93;22.61;24.16;26.24;27.15;26.85;17.0;16.01;16.18;16.85;15.78;15.16;15.25;14.97;15.84;16.3;16.07;16.28;16.81;17.77;19.22;21.16;19.98;15.63;15.94;17.44;18.13;15.23;14.77;14.87;13.52;17.35;16.57;15.6;15.05;16.03;16.36;16.06;17.9;13.56;14.15;16.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;10;7;9;9;12;10;10;9;8;9;9;7;12;10;9;10;9;9;1;1;1 9;8;9;6;8;8;11;9;9;8;7;8;8;6;11;9;8;9;8;8;1;1;1 9;8;9;6;8;8;11;9;9;8;7;8;8;6;11;9;8;9;8;8;1;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5UZ8_A:GLU.127-.;5UZ8_A:ASP.128-.;5UZ8_A:LYS.161-.;5UZ8_A:SER.176-.;5UZ8_A:LEU.177-.;5UZ8_A:ASP.178-.;5UZ8_A:ARG.179-.;5UZ8_A:GLU.180-.;5UZ8_A:LYS.182-.;5UZ8_A:ASP.215-.;5UZ8_A:VAL.216-.;5UZ8_A:ASN.217-.;5UZ8_A:ASP.218-.;5UZ8_A:CYS.219-.;5UZ8_A:ARG.220-.;5UZ8_A:GLN.222-.;5UZ8_A:ASP.249-.;5UZ8_A:GLN.250-.;5UZ8_A:ASP.251-.;5UZ8_A:LEU.305-.;5UZ8_E:CA..-.;5UZ8_F:CA..-.;5UZ8_G:CA..-. 0.0 0.0 1.0 0.0 0.0 False False L . 4.0 20.0 20.0 0.0 False 29.29;30.2;30.75;30.86;30.49;27.76;25.81;24.01;22.16;22.61;22.48;22.48;21.99;22.86;24.62;22.97;23.53;25.49;26.32;26.92 29.290000915527344;30.200000762939453;30.75;30.85999870300293;30.489999771118164;27.760000228881836;25.809999465942383;24.010000228881836;22.15999984741211;22.610000610351562;22.479999542236328;22.479999542236328;21.989999771118164;22.85999870300293;24.6200008392334;22.969999313354492;23.530000686645508;25.489999771118164;26.31999969482422;26.920000076293945 22.545000076293945;21.869998931884766;20.399999618530273;20.5649995803833;19.149999618530273;20.255000114440918;17.869998931884766;17.214999198913574;16.690000534057617;17.369998931884766;16.809999465942383;17.64000129699707;17.70500087738037;16.800000190734863;16.280000686645508;18.174999237060547;17.889999389648438;19.43000030517578;20.399999618530273;20.399999618530273 False 20.0 20.0 0.0 0.1837799549102783 1.2700014114379885 1.85 0.1879 0.1705 0.79 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.38 1.89 3098.0 0.7480238540572347 24.78192879754968 21.200000762939453 1.85 1.85 1.75 5UZ8 True 0.0174 False True 5UZ8_GSH_L 5uz8 2017-02-25 monomeric X-RAY DIFFRACTION CELL ADHESION 7.5 1.85 5uz8__1__1.A__1.F_1.G_1.L 5uz8 1 ion 34 16 1.A A 1 334 SCOP2__8088103,SCOP2__8092016,SCOP2__8092018,SCOP2__8092017,SCOP2__8092020,SCOP2__8092019,Pfam__PF00028,UniProt__Q99PF4-6,UniProt__Q99PF4-4,UniProt__Q99PF4,UniProt__Q99PF4-3,UniProt__Q99PF4-5,UniProt__Q99PF4-1,UniProt__Q99PF4-2 1.A A 1 334 SCOP2__8088103,SCOP2__8092016,SCOP2__8092018,SCOP2__8092017,SCOP2__8092020,SCOP2__8092019,Pfam__PF00028,UniProt__Q99PF4-6,UniProt__Q99PF4-4,UniProt__Q99PF4,UniProt__Q99PF4-3,UniProt__Q99PF4-5,UniProt__Q99PF4-1,UniProt__Q99PF4-2 1.F;1.G;1.L A;A;A 3;3;4 5uz8__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 -110.94840000000002;97.64015;232.0269 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 11 6 1.A_178_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_178_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_176_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_176_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_181_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_181_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 334 SCOP2__8088103,SCOP2__8092016,SCOP2__8092018,SCOP2__8092017,SCOP2__8092020,SCOP2__8092019,Pfam__PF00028,UniProt__Q99PF4-6,UniProt__Q99PF4-4,UniProt__Q99PF4,UniProt__Q99PF4-3,UniProt__Q99PF4-5,UniProt__Q99PF4-1,UniProt__Q99PF4-2 1.A A 1 334 SCOP2__8088103,SCOP2__8092016,SCOP2__8092018,SCOP2__8092017,SCOP2__8092020,SCOP2__8092019,Pfam__PF00028,UniProt__Q99PF4-6,UniProt__Q99PF4-4,UniProt__Q99PF4,UniProt__Q99PF4-3,UniProt__Q99PF4-5,UniProt__Q99PF4-1,UniProt__Q99PF4-2 1.M;1.G A;A 5;3 1.A_181_179;1.A_178_176;1.A_176_174 1.A_127_125;1.A_176_174;1.A_177_175;1.A_178_176;1.A_180_178;1.A_181_179;1.A_218_216;1.A_219_217;1.A_220_218;1.A_250_248;1.A_251_249 15.0 0.7 18.0 1.34 23.0 ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['2.49', '0.29'] ['-4.98', '2.15'] ['108.60', '120.20'] ['SG2', 'CB2'] ['2.34', '3.09'] ['0.80', '0.40'] ['0', '3'] Pass GSH -1105044 121 5F05__E__GSH 0.95 0.137 22.0 1.0 20.0 1.0 A 301.0 E 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;9;7;8;9;8;10;12;8;8;9;5;11;10;11;9;12;5;10;8;8;6;12;10;7;12;6;9;7;10;7;9;7;8;15;12;12;8;9;10;8;7;11;10;12;8 10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;6;7;14;11;11;7;8;9;7;6;10;9;11;7 10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;6;7;14;11;11;7;8;9;7;6;10;9;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F05_A:HIS.6-.;5F05_A:GLY.7-.;5F05_A:SER.8-.;5F05_A:VAL.9-.;5F05_A:LEU.10-.;5F05_A:SER.11-.;5F05_A:THR.12-.;5F05_A:ASN.13-.;5F05_A:THR.14-.;5F05_A:GLN.15-.;5F05_A:ARG.16-.;5F05_A:VAL.17-.;5F05_A:VAL.33-.;5F05_A:LEU.35-.;5F05_A:GLY.38-.;5F05_A:HIS.40-.;5F05_A:LYS.41-.;5F05_A:HIS.45-.;5F05_A:ASN.49-.;5F05_A:PHE.51-.;5F05_A:GLY.52-.;5F05_A:GLN.53-.;5F05_A:VAL.54-.;5F05_A:PRO.55-.;5F05_A:ALA.56-.;5F05_A:PHE.65-.;5F05_A:GLU.66-.;5F05_A:SER.67-.;5F05_A:ARG.68-.;5F05_A:ALA.69-.;5F05_A:ILE.70-.;5F05_A:SER.71-.;5F05_A:GLU.102-.;5F05_A:SER.103-.;5F05_A:ASP.107-.;5F05_A:SER.111-.;5F05_A:VAL.114-.;5F05_A:TRP.115-.;5F05_A:PHE.119-.;5F05_A:PHE.123-.;5F05_A:PRO.170-.;5F05_A:ASN.171-.;5F05_B:GLU.100-.;5F05_B:VAL.101-.;5F05_B:SER.103-.;5F05_B:HIS.104-.;5F05_B:GLN.105-.;5F05_B:PHE.106-.;5F05_B:PRO.108-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 35.0 20.0 0.0 False 11.01;16.3;9.71;14.22;18.6;16.98;17.41;29.8;22.19;22.36;20.03;21.2;14.38;20.54;18.08;23.53;28.88;38.58;28.25;47.89;13.22;13.22;19.57;20.37;20.37;20.89;20.89;26.83;24.04;24.64;24.64;21.7;28.24;34.66;34.66 11.010000228881836;16.299999237060547;9.710000038146973;14.220000267028809;18.600000381469727;16.979999542236328;17.40999984741211;29.799999237060547;22.190000534057617;22.35999870300293;20.030000686645508;21.200000762939453;14.380000114440918;20.540000915527344;18.079999923706055;23.530000686645508;28.8799991607666;38.58000183105469;28.25;47.88999938964844;13.220000267028809;13.220000267028809;19.56999969482422;20.369998931884766;20.369998931884766;20.889999389648438;20.889999389648438;26.829999923706055;24.040000915527344;24.64000129699707;24.64000129699707;21.700000762939453;28.240001678466797;34.65999984741211;34.65999984741211 9.039999961853027;8.989999771118164;8.579999923706055;8.190000534057617;8.190000534057617;10.210000038146973;10.210000038146973;11.010000228881836;12.779999732971191;11.785000324249268;15.135000228881836;16.299999237060547;14.520000457763672;14.510000228881836;13.414999961853027;20.889999389648438;20.540000915527344;20.369998931884766;20.369998931884766;21.550000190734863;9.65000057220459;8.690000534057617;8.929999351501465;10.660000324249268;10.144999980926514;9.550000190734863;9.9399995803833;10.660000324249268;16.15000057220459;17.40999984741211;13.230000019073486;13.529999732971191;22.35999870300293;22.170000076293945;19.059999465942383 False 35.0 20.0 0.0 0.6524431705474854 7.606344699859619 1.7 0.1809 0.144 1.61 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.58 1.19 14499.0 0.9086831942885404 16.57812017626218 12.6850004196167 1.7 1.7 3.0 5F05 True 0.0369 False True 5F05_GSH_E 5f05 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.7 5f05__1__1.A_1.B__1.E 5f05 1 artifact 27 20 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.E A 2 5f05__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 0.9073;-6.14055;41.123450000000005 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 27 20 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_16_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_104_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.S;1.T A;B 8;8 1.A_68_66;1.A_67_65;1.A_41_39;1.A_13_11;1.A_66_64;1.A_40_38;1.A_16_14;1.A_54_52;1.A_53_51;1.B_105_103;1.B_104_102 1.A_8_6;1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_35_33;1.A_40_38;1.A_41_39;1.A_49_47;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_115_113;1.A_119_117;1.B_100_98;1.B_104_102;1.B_105_103 15.0 1.16 18.0 1.22 23.0 ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-3.07'] ['1.20'] ['O12,C1,CA1', 'OE1,CD1,N2', 'O2,C2,CA2'] ['639', '1899', '3515'] ['113.38', '122.95', '120.45'] ['3.41', '1.69', '2.10'] ['0.04', '0.15', '0.00'] ['2.01', '-2.52', '-2.30'] ['120.24', '118.71', '115.62'] Pass GSH -1105048 125 5F05__I__GSH 0.98 0.096 16.13 1.0 20.0 1.0 B 302.0 I 2.0 . True 0.065;0.057;0.067;0.053;0.065;0.062;0.065;0.052;0.062;0.077;0.104;0.054;0.057;0.054;0.064;0.062;0.06;0.057;0.069;0.12;0.072;0.102;0.064;0.077;0.06;0.066;0.064;0.083;0.055;0.06;0.071;0.061;0.066;0.055;0.066;0.052;0.049;0.057;0.055;0.055;0.056;0.063;0.059;0.071;0.107;0.122;0.048;0.051 -0.918;-0.966;-0.562;-0.802;-0.816;-0.64;-0.578;-0.732;-0.658;-0.444;0.175;-0.812;-0.757;-0.838;-0.604;-0.866;-0.928;-0.966;-0.653;0.594;-0.342;-0.373;-0.597;-0.833;-0.672;-0.623;-0.737;-0.127;-0.983;-0.888;-0.457;-0.64;-0.681;-1.065;-0.581;-1.062;-0.91;-1.075;-0.792;-1.065;-0.773;-0.713;-0.914;-0.452;0.468;0.888;-0.925;-0.891 0.99;0.987;0.989;0.984;0.978;0.97;0.98;0.992;0.977;0.971;0.963;0.988;0.988;0.992;0.989;0.979;0.989;0.987;0.97;0.911;0.932;0.938;0.978;0.931;0.977;0.983;0.982;0.985;0.985;0.992;0.98;0.986;0.987;0.99;0.991;0.989;0.992;0.987;0.993;0.99;0.986;0.989;0.975;0.971;0.944;0.915;0.988;0.988 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;. 10;8;7;11;10;8;11;5;7;8;9;7;8;9;8;10;12;8;8;9;5;10;11;10;11;9;12;5;10;8;8;6;12;10;7;12;6;9;7;10;7;9;8;15;12;12;8;9 9;7;6;10;9;7;10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;7;14;11;11;7;8 9;7;6;10;9;7;10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;7;14;11;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F05_A:GLU.100-.;5F05_A:VAL.101-.;5F05_A:SER.103-.;5F05_A:HIS.104-.;5F05_A:GLN.105-.;5F05_A:PRO.108-.;5F05_B:HIS.6-.;5F05_B:GLY.7-.;5F05_B:SER.8-.;5F05_B:VAL.9-.;5F05_B:LEU.10-.;5F05_B:SER.11-.;5F05_B:THR.12-.;5F05_B:ASN.13-.;5F05_B:THR.14-.;5F05_B:GLN.15-.;5F05_B:ARG.16-.;5F05_B:VAL.17-.;5F05_B:VAL.33-.;5F05_B:LEU.35-.;5F05_B:GLY.38-.;5F05_B:GLU.39-.;5F05_B:HIS.40-.;5F05_B:LYS.41-.;5F05_B:HIS.45-.;5F05_B:ASN.49-.;5F05_B:PHE.51-.;5F05_B:GLY.52-.;5F05_B:GLN.53-.;5F05_B:VAL.54-.;5F05_B:PRO.55-.;5F05_B:ALA.56-.;5F05_B:PHE.65-.;5F05_B:GLU.66-.;5F05_B:SER.67-.;5F05_B:ARG.68-.;5F05_B:ALA.69-.;5F05_B:ILE.70-.;5F05_B:SER.71-.;5F05_B:GLU.102-.;5F05_B:SER.103-.;5F05_B:ASP.107-.;5F05_B:VAL.114-.;5F05_B:TRP.115-.;5F05_B:PHE.119-.;5F05_B:PHE.123-.;5F05_B:PRO.170-.;5F05_B:ASN.171-. 0.0 0.0 1.0 0.0 0.0 False False I . 2.0 35.0 20.0 0.0 False 6.86;11.8;7.77;13.32;9.48;14.63;10.09;17.6;14.57;14.09;18.32;13.94;12.84;11.66;16.32;18.86;22.88;28.82;31.3;27.55;8.23;8.23;14.16;17.56;17.56;12.11;12.11;16.91;21.99;14.0;14.0;19.58;22.63;27.46;27.46 6.860000133514404;11.800000190734863;7.769999980926514;13.320000648498535;9.479999542236328;14.630000114440918;10.09000015258789;17.600000381469727;14.569999694824219;14.09000015258789;18.31999969482422;13.9399995803833;12.84000015258789;11.660000801086426;16.31999969482422;18.85999870300293;22.8799991607666;28.81999969482422;31.299999237060547;27.549999237060547;8.229999542236328;8.229999542236328;14.160000801086426;17.559999465942383;17.559999465942383;12.110000610351562;12.110000610351562;16.90999984741211;21.989999771118164;14.0;14.0;19.579999923706055;22.630001068115234;27.459999084472656;27.459999084472656 8.320000171661377;8.269999504089355;8.100000381469727;7.799999952316284;7.830000162124634;9.630000114440918;9.599999904632568;10.399999618530273;11.420000076293945;10.449999809265137;12.045000076293945;12.539999961853027;12.019999980926514;12.045000076293945;11.500000476837158;14.380000114440918;15.335000038146973;16.200000762939453;16.06999969482422;14.630000114440918;9.229999542236328;8.145000457763672;8.469999313354492;9.670000076293945;10.065000057220459;9.125000476837158;8.829999923706055;10.079999923706055;12.755000114440918;11.100000381469727;13.34499979019165;11.029999732971191;16.614999771118164;14.380000114440918;17.579999923706055 False 35.0 20.0 0.0 0.7047340869903564 7.606344699859619 1.7 0.1809 0.144 1.61 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.58 1.19 14499.0 0.9086831942885404 16.57812017626218 12.6850004196167 1.7 1.7 3.0 5F05 True 0.0369 False True 5F05_GSH_I 5f05 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.7 5f05__1__1.A_1.B__1.I 5f05 1 artifact 29 20 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.I B 2 5f05__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -20.77065;-5.499;30.4163 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 29 20 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_16_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_13_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.B_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_68_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_104_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.A;1.B A;B 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.S;1.T A;B 8;8 1.B_68_66;1.B_40_38;1.B_67_65;1.B_16_14;1.B_66_64;1.B_41_39;1.B_54_52;1.B_53_51;1.B_13_11;1.A_104_102;1.A_105_103 1.A_100_98;1.A_104_102;1.A_105_103;1.B_8_6;1.B_10_8;1.B_11_9;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_35_33;1.B_40_38;1.B_41_39;1.B_45_43;1.B_49_47;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_70_68;1.B_115_113;1.B_119_117 15.0 1.04 18.0 1.31 23.0 ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.78'] ['1.21'] ['CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '34', '303'] ['113.04', '114.19', '112.74'] ['2.23', '1.12', '3.47'] ['0.02', '0.84', '0.47'] ['-2.03', '-3.51', '2.38'] ['108.49', '110.25', '121.02'] Pass GSH -1105052 129 5F05__M__GSH 0.976 0.086 14.68 1.0 20.0 1.0 C 301.0 M 2.0 . True 0.062;0.054;0.055;0.088;0.073;0.056;0.062;0.061;0.05;0.049;0.057;0.058;0.06;0.103;0.108;0.069;0.088;0.061;0.074;0.05;0.05;0.059;0.066;0.06;0.054;0.065;0.054;0.064;0.07;0.065;0.057;0.067;0.058;0.051;0.064;0.057;0.07;0.078;0.066;0.071;0.1;0.264;0.061;0.061;0.062;0.054;0.055;0.059;0.061;0.061;0.048 -0.634;-0.693;-0.792;-0.157;-0.636;-0.773;-0.648;-0.713;-0.909;-1.084;-0.978;-0.94;-0.888;0.149;0.361;-0.4;-0.579;-0.653;-0.879;-0.858;-0.909;-0.877;-0.459;-0.899;-1.044;-0.579;-0.797;-0.737;-0.844;-0.6;-0.978;-0.505;-1.048;-0.869;-0.932;-0.754;-0.596;-0.35;-0.731;-0.452;0.272;4.866;-0.661;-0.713;-0.962;-1.044;-0.792;-0.69;-0.883;-0.821;-0.925 0.984;0.991;0.986;0.979;0.964;0.991;0.987;0.981;0.986;0.984;0.989;0.982;0.98;0.957;0.936;0.976;0.967;0.968;0.969;0.985;0.987;0.986;0.991;0.989;0.988;0.989;0.992;0.981;0.992;0.99;0.99;0.99;0.985;0.994;0.985;0.984;0.987;0.974;0.973;0.96;0.941;0.831;0.986;0.98;0.986;0.99;0.989;0.983;0.987;0.982;0.986 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;9;7;8;9;8;10;12;8;8;9;5;5;10;11;10;11;9;12;5;10;8;8;6;12;10;7;12;6;9;7;10;7;9;7;8;15;12;12;8;9;10;8;7;11;10;12;8 10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;6;7;14;11;11;7;8;9;7;6;10;9;11;7 10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;6;7;14;11;11;7;8;9;7;6;10;9;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F05_C:HIS.6-.;5F05_C:GLY.7-.;5F05_C:SER.8-.;5F05_C:VAL.9-.;5F05_C:LEU.10-.;5F05_C:SER.11-.;5F05_C:THR.12-.;5F05_C:ASN.13-.;5F05_C:THR.14-.;5F05_C:GLN.15-.;5F05_C:ARG.16-.;5F05_C:VAL.17-.;5F05_C:VAL.33-.;5F05_C:LEU.35-.;5F05_C:GLY.36-.;5F05_C:GLY.38-.;5F05_C:GLU.39-.;5F05_C:HIS.40-.;5F05_C:LYS.41-.;5F05_C:HIS.45-.;5F05_C:ASN.49-.;5F05_C:PHE.51-.;5F05_C:GLY.52-.;5F05_C:GLN.53-.;5F05_C:VAL.54-.;5F05_C:PRO.55-.;5F05_C:ALA.56-.;5F05_C:PHE.65-.;5F05_C:GLU.66-.;5F05_C:SER.67-.;5F05_C:ARG.68-.;5F05_C:ALA.69-.;5F05_C:ILE.70-.;5F05_C:SER.71-.;5F05_C:GLU.102-.;5F05_C:SER.103-.;5F05_C:ASP.107-.;5F05_C:SER.111-.;5F05_C:VAL.114-.;5F05_C:TRP.115-.;5F05_C:PHE.119-.;5F05_C:PHE.123-.;5F05_C:PRO.170-.;5F05_C:ASN.171-.;5F05_D:GLU.100-.;5F05_D:VAL.101-.;5F05_D:SER.103-.;5F05_D:HIS.104-.;5F05_D:GLN.105-.;5F05_D:PHE.106-.;5F05_D:PRO.108-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 35.0 20.0 0.0 False 7.6;13.14;7.32;12.09;9.69;11.08;11.68;14.85;14.41;13.58;14.4;13.95;11.41;9.83;13.13;17.0;20.48;23.27;28.49;26.17;9.12;9.12;15.77;13.3;13.3;14.02;14.02;16.29;17.28;11.8;11.8;15.75;20.4;24.58;24.58 7.599999904632568;13.140000343322754;7.320000171661377;12.09000015258789;9.690000534057617;11.079999923706055;11.680000305175781;14.850000381469727;14.40999984741211;13.579999923706055;14.399999618530273;13.949999809265137;11.40999984741211;9.829999923706055;13.130000114440918;17.0;20.479999542236328;23.270000457763672;28.489999771118164;26.170000076293945;9.120000839233398;9.120000839233398;15.769999504089355;13.300000190734863;13.300000190734863;14.020000457763672;14.020000457763672;16.290000915527344;17.280000686645508;11.800000190734863;11.800000190734863;15.75;20.399999618530273;24.579999923706055;24.579999923706055 8.274999618530273;8.545000076293945;8.390000343322754;8.029999732971191;7.740000009536743;9.59000015258789;10.239999771118164;10.630000114440918;11.3100004196167;10.760000228881836;12.09000015258789;12.84000015258789;12.320000648498535;12.184999942779541;11.239999771118164;14.020000457763672;14.469999313354492;14.850000381469727;17.140000343322754;14.020000457763672;8.610000133514404;7.81000018119812;8.580000400543213;9.690000534057617;10.239999771118164;10.069999694824219;9.565000057220459;10.510000228881836;12.365000247955322;13.40999984741211;11.680000305175781;11.40999984741211;15.769999504089355;17.530000686645508;13.985000133514404 False 35.0 20.0 0.0 0.720921516418457 7.606344699859619 1.7 0.1809 0.144 1.61 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.58 1.19 14499.0 0.9086831942885404 16.57812017626218 12.6850004196167 1.7 1.7 3.0 5F05 True 0.0369 False True 5F05_GSH_M 5f05 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.7 5f05__2__1.C_1.D__1.M 5f05 2 artifact 28 20 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.M C 2 5f05__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 -20.713299999999997;-31.253099999999996;-3.6754 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 28 20 1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_16_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_13_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_13_type:hydrophobic_contacts;1.C_40_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_53_type:hydrophobic_contacts;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_68_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.C_41_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.C_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_105_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_104_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.U;1.V C;D 8;8 1.C_68_66;1.C_67_65;1.C_41_39;1.C_13_11;1.C_66_64;1.C_40_38;1.C_16_14;1.C_54_52;1.C_53_51;1.D_105_103;1.D_104_102 1.C_8_6;1.C_10_8;1.C_11_9;1.C_12_10;1.C_13_11;1.C_14_12;1.C_16_14;1.C_35_33;1.C_40_38;1.C_41_39;1.C_45_43;1.C_49_47;1.C_51_49;1.C_52_50;1.C_53_51;1.C_54_52;1.C_55_53;1.C_65_63;1.C_66_64;1.C_67_65;1.C_68_66;1.C_69_67;1.C_70_68;1.C_115_113;1.C_119_117;1.D_100_98;1.D_104_102;1.D_105_103 15.0 1.15 18.0 1.06 23.0 ['O12,C1', 'CB2,CA2'] ['7199', '34'] ['1.30', '1.53'] ['0.03', '0.01'] ['0.00', '0.00'] ['-2.36', '2.02'] ['1.22', '1.55'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.14'] ['2.49'] ['121.39'] Pass GSH -1105055 132 5F05__P__GSH 0.978 0.075 14.92 1.0 20.0 1.0 D 302.0 P 2.0 . True 0.054;0.054;0.057;0.064;0.063;0.07;0.055;0.06;0.049;0.068;0.06;0.086;0.049;0.053;0.07;0.063;0.055;0.061;0.058;0.059;0.096;0.077;0.073;0.104;0.057;0.048;0.061;0.061;0.064;0.071;0.055;0.068;0.064;0.061;0.072;0.075;0.061;0.059;0.065;0.056;0.055;0.058;0.055;0.064;0.073;0.069;0.096;0.17;0.056;0.064 -1.08;-1.044;-0.754;-0.597;-0.849;-0.569;-0.783;-0.672;-0.791;-0.542;-0.888;-0.296;-0.908;-0.843;-0.552;-0.626;-0.983;-0.912;-0.94;-0.914;-0.034;-0.244;-0.322;-0.343;-0.728;-1.286;-0.653;-0.713;-0.737;-0.361;-0.983;-0.679;-0.6;-0.64;-0.513;-0.77;-0.677;-0.945;-0.55;-1.102;-0.792;-1.021;-0.792;-0.696;-0.548;-0.512;0.16;2.232;-0.762;-0.659 0.989;0.988;0.984;0.981;0.983;0.988;0.982;0.985;0.98;0.979;0.989;0.974;0.99;0.991;0.981;0.988;0.992;0.988;0.982;0.976;0.941;0.955;0.969;0.96;0.975;0.978;0.983;0.991;0.98;0.972;0.978;0.984;0.975;0.989;0.982;0.99;0.985;0.987;0.989;0.99;0.99;0.991;0.989;0.985;0.974;0.967;0.949;0.849;0.99;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;. 10;8;7;11;10;12;8;11;5;7;8;9;7;8;9;8;10;12;8;8;9;5;5;10;11;10;11;9;12;5;10;8;8;6;12;10;7;12;6;9;7;10;7;9;8;15;12;12;8;9 9;7;6;10;9;11;7;10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;7;14;11;11;7;8 9;7;6;10;9;11;7;10;4;6;7;8;6;7;8;7;9;11;7;7;8;4;4;9;10;9;10;8;11;4;9;7;7;5;11;9;6;11;5;8;6;9;6;8;7;14;11;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F05_C:GLU.100-.;5F05_C:VAL.101-.;5F05_C:SER.103-.;5F05_C:HIS.104-.;5F05_C:GLN.105-.;5F05_C:PHE.106-.;5F05_C:PRO.108-.;5F05_D:HIS.6-.;5F05_D:GLY.7-.;5F05_D:SER.8-.;5F05_D:VAL.9-.;5F05_D:LEU.10-.;5F05_D:SER.11-.;5F05_D:THR.12-.;5F05_D:ASN.13-.;5F05_D:THR.14-.;5F05_D:GLN.15-.;5F05_D:ARG.16-.;5F05_D:VAL.17-.;5F05_D:VAL.33-.;5F05_D:LEU.35-.;5F05_D:GLY.36-.;5F05_D:GLY.38-.;5F05_D:GLU.39-.;5F05_D:HIS.40-.;5F05_D:LYS.41-.;5F05_D:HIS.45-.;5F05_D:ASN.49-.;5F05_D:PHE.51-.;5F05_D:GLY.52-.;5F05_D:GLN.53-.;5F05_D:VAL.54-.;5F05_D:PRO.55-.;5F05_D:ALA.56-.;5F05_D:PHE.65-.;5F05_D:GLU.66-.;5F05_D:SER.67-.;5F05_D:ARG.68-.;5F05_D:ALA.69-.;5F05_D:ILE.70-.;5F05_D:SER.71-.;5F05_D:GLU.102-.;5F05_D:SER.103-.;5F05_D:ASP.107-.;5F05_D:VAL.114-.;5F05_D:TRP.115-.;5F05_D:PHE.119-.;5F05_D:PHE.123-.;5F05_D:PRO.170-.;5F05_D:ASN.171-. 0.0 0.0 1.0 0.0 0.0 False False P . 2.0 35.0 20.0 0.0 False 7.76;11.69;7.34;8.45;10.74;10.4;9.7;20.35;13.68;13.72;11.31;11.6;12.11;8.06;12.51;15.59;23.56;27.48;26.62;35.8;9.31;9.31;14.03;12.48;12.48;11.64;11.64;16.47;13.57;9.68;9.68;15.01;18.71;28.27;28.27 7.759999752044678;11.690000534057617;7.340000152587891;8.449999809265137;10.739999771118164;10.399999618530273;9.699999809265137;20.349998474121094;13.680000305175781;13.720000267028809;11.3100004196167;11.600000381469727;12.110000610351562;8.0600004196167;12.510000228881836;15.59000015258789;23.559999465942383;27.479999542236328;26.6200008392334;35.79999923706055;9.3100004196167;9.3100004196167;14.029999732971191;12.479999542236328;12.479999542236328;11.640000343322754;11.640000343322754;16.469999313354492;13.569999694824219;9.680000305175781;9.680000305175781;15.010000228881836;18.71000099182129;28.270000457763672;28.270000457763672 8.390000343322754;8.269999504089355;8.035000324249268;7.769999742507935;7.800000190734863;9.09000015258789;9.055000305175781;9.809999942779541;10.399999618530273;10.130000114440918;11.690000534057617;12.255000591278076;11.920000076293945;11.665000438690186;10.739999771118164;14.3100004196167;14.3100004196167;15.010000228881836;14.3100004196167;15.190000534057617;8.960000038146973;8.09000015258789;8.355000019073486;9.184999942779541;9.449999809265137;8.675000190734863;9.055000305175781;9.699999809265137;12.010000228881836;12.850000381469727;11.260000228881836;10.829999923706055;15.59000015258789;14.3100004196167;18.100000381469727 False 35.0 20.0 0.0 0.7185561656951904 7.606344699859619 1.7 0.1809 0.144 1.61 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.58 1.19 14499.0 0.9086831942885404 16.57812017626218 12.6850004196167 1.7 1.7 3.0 5F05 True 0.0369 False True 5F05_GSH_P 5f05 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.7 5f05__2__1.C_1.D__1.P 5f05 2 artifact 30 23 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.C;1.D C;D 1;1 212;212 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__D2WL63 1.P D 2 5f05__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 -26.24135;-32.04024999999999;19.869850000000003 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 30 23 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1.A_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_57_type:hydrophobic_contacts;1.A_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_19_type:salt_bridges__lig_group:carboxylate__protispos:True 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'110.21', '119.81'] Fail GSH -1111398 169 6LLX__C__GSH__B 0.974 0.143 17.12 0.05 2.0 1.0 A 301.0 C 2.0 . B False 0.092;0.088;0.088;0.103;0.079;0.084;0.068;0.073;0.115;0.082;0.088;0.059;0.063;0.067;0.063;0.081;0.083;0.084;0.077;0.077;0.064;0.067;0.088;0.095;0.069;0.089;0.066;0.073;0.107;0.081;0.058;0.079;0.059;0.064 0.18;0.228;0.213;0.511;-0.483;0.053;-0.673;-0.028;0.786;0.139;-0.539;-0.47;-0.542;-0.307;-0.736;-0.238;-0.071;-0.606;-0.111;-0.49;-0.482;-0.487;0.102;0.209;-0.757;-0.31;-0.249;-0.487;0.812;-0.011;-0.695;-0.053;-0.912;-0.589 0.964;0.966;0.956;0.959;0.962;0.962;0.973;0.983;0.956;0.933;0.939;0.988;0.972;0.972;0.969;0.957;0.971;0.968;0.958;0.958;0.98;0.967;0.957;0.973;0.97;0.933;0.987;0.963;0.924;0.964;0.978;0.959;0.978;0.966 1.0;1.0;1.0;0.6799999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.82;6.08;7.71;7.66;7.93;10.46;8.42;8.07;5.49;8.35;8.08;9.65;7.92;7.13;7.46;8.21;8.36;8.35;9.5;7.61;9.93;9.24;8.33;7.78;8.41;13.82;8.08;13.92;9.32;14.53;8.33;7.55;6.64;8.47;8.43;10.06;8.41;7.12;5.56;6.5;6.24;5.21;5.64;4.86;6.62;7.27;10.57;8.95;6.75;7.54;5.46;6.63;6.24;5.65;5.73;7.47;6.99;6.55;7.77;9.52;6.35;6.75;7.07;5.36;6.57;6.37;6.07;5.57;8.98;5.5;4.15;5.61;5.8;5.15;5.48;8.78;6.13;15.7;14.11;19.77;19.05;13.15;13.54;13.6;11.42;11.1;9.39;12.23;8.4;11.51;7.72;13.37;11.23;10.15;10.66;10.81;11.87;13.76;17.5;15.82;9.4;7.58;7.93;9.03;7.32;10.43;7.63;6.23;6.23;8.81;7.88;5.16;7.42;5.63;7.7;5.39;4.46;6.98;7.26;11.07;9.12;8.4;6.94;7.57;7.06;6.51;10.41;8.58;7.94;9.87;11.25;7.19;7.11;7.78;9.92;8.42;6.8;9.72;8.82;6.98;7.12;7.9;7.47;8.1;6.3;8.0;6.99;6.17;6.15;8.42;8.54;8.12;10.55;12.03;13.85;5.57;6.4;5.66;6.95;6.29;6.45;7.67;7.91;6.11;8.27;9.34;12.85;4.21;5.35;4.72;5.31;6.28;5.62;5.71;6.79;6.03;5.16;3.79;5.62;6.02;4.28;6.38;5.13;4.77;5.14;5.7;4.56;5.1;7.6;8.0;3.64;6.24;5.45;6.05;5.74;6.17;6.79;5.98;4.46;6.15;6.38;5.25;7.29;5.87;10.83;4.55;6.43;5.16;6.84;6.41;7.75;8.16;6.92;8.6;4.49;5.32;7.18;7.64;5.82;7.32;5.62;7.0;5.44;6.62;8.5;7.33;6.27;7.39;8.66;8.38;8.04;6.41;9.31;11.1;9.34;8.13;7.13;13.08;8.54;12.01;10.34;14.64;16.12;11.19;9.93;10.68;11.67;14.34;10.07;13.02;14.84;10.24;10.77;15.07;15.39;4.52;4.72;4.94;6.26;6.13;7.28;10.21;6.5;6.45;4.53;4.46;6.01;5.45;4.07;6.43;5.21;5.42;8.03;8.55;8.45;13.57;6.1;5.42;3.95;6.81;5.75;8.4;10.48;8.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6LLX_A:VAL.12-.;6LLX_A:TYR.13-.;6LLX_A:PHE.14-.;6LLX_A:VAL.16-B;6LLX_A:ARG.17-.;6LLX_A:GLY.18-.;6LLX_A:ARG.19-.;6LLX_A:CYS.20-.;6LLX_A:LEU.23-.;6LLX_A:TRP.44-.;6LLX_A:LYS.50-.;6LLX_A:CYS.53-.;6LLX_A:TYR.55-.;6LLX_A:GLY.56-.;6LLX_A:GLN.57-.;6LLX_A:LEU.58-.;6LLX_A:PRO.59-.;6LLX_A:LYS.60-.;6LLX_A:TYR.69-.;6LLX_A:GLN.70-.;6LLX_A:SER.71-.;6LLX_A:ASN.72-.;6LLX_A:THR.73-.;6LLX_A:ILE.74-.;6LLX_A:GLU.103-.;6LLX_A:ARG.106-.;6LLX_A:CYS.107-.;6LLX_A:ILE.110-.;6LLX_A:TYR.114-.;6LLX_A:GLY.211-.;6LLX_B:ASP.100-.;6LLX_B:GLY.101-.;6LLX_B:GLU.103-.;6LLX_B:ASP.104-. 7.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 True 9.19;8.53;7.68;7.68;7.24;9.63;9.64;10.41;10.83;10.32;11.05;10.75;10.16;11.69;27.99;11.34;11.43;11.64;11.5;12.08 9.190000534057617;8.529999732971191;7.679999828338623;7.679999828338623;7.239999771118164;9.630000114440918;9.640000343322754;10.40999984741211;10.829999923706055;10.320000648498535;11.050000190734863;10.75;10.160000801086426;11.690000534057617;11.760000228881836;11.34000015258789;11.429999351501465;11.640000343322754;11.5;12.079999923706055 7.679999828338623;7.520000219345093;7.470000267028809;7.119999885559082;7.234999895095825;8.019999980926514;8.0;8.305000305175781;8.53499984741211;8.399999618530273;8.820000648498535;9.445000171661377;8.820000648498535;8.40999984741211;8.414999961853027;10.040000438690186;10.40999984741211;10.820000171661377;10.75;11.059999942779541 False 20.0 20.0 0.0 0.2158751487731933 1.2167799472808838 1.58 0.2229 0.2001 1.8 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.56 1.42 3837.0 0.9386178717191732 11.82991080654672 9.8100004196167 1.581 1.58 ? 6LLX True 0.0227999999999999 False False 6LLX_GSH_C 6llx 2019-12-24 monomeric X-RAY DIFFRACTION TRANSFERASE 1.581 6llx__1__1.A__1.C 6llx 1 artifact 15 16 1.A A 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A A 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C A 2 6llx__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.061550000000002;4.47465;-37.15315 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 15 16 1.A_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_57_type:hydrophobic_contacts;1.A_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_19_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A A 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G A 4 1.A_71_64;1.A_72_65;1.A_44_37;1.A_19_12;1.A_58_51;1.A_57_50;1.A_50_43;1.A_70_63 1.A_13_6;1.A_14_7;1.A_18_11;1.A_19_12;1.A_44_37;1.A_50_43;1.A_56_49;1.A_57_50;1.A_58_51;1.A_59_52;1.A_69_62;1.A_70_63;1.A_71_64;1.A_72_65;1.A_103_96 3.0 2.08 18.0 1.55 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['108.88'] ['18.57'] ['3.52'] ['2.56'] ['-176.28'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.10', '5.36', '-2.28', '5.55'] ['1.19', '1.45', '1.18', '1.45'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '366', '34', '303'] ['113.84', '111.28', '116.54', '114.19', '112.74'] ['2.33', '1.43', '2.02', '1.12', '3.47'] ['1.73', '1.01', '0.03', '1.23', '0.11'] ['-2.50', '-2.38', '2.08', '-3.86', '2.03'] ['108.01', '107.89', '120.73', '109.86', '119.81'] Fail GSH -1111400 171 6LLX__E__GSH__A 0.98 0.099 14.94 0.05 2.0 1.0 B 301.0 E 2.0 . A True 0.073;0.071;0.069;0.072;0.099;0.108;0.068;0.087;0.104;0.063;0.062;0.083;0.078;0.088;0.126;0.175;0.082;0.069;0.062;0.118;0.07;0.085;0.074;0.069;0.074;0.075;0.077;0.066;0.074;0.101;0.059;0.083;0.064;0.086;0.087 -0.43;-0.222;-0.757;-0.448;-0.355;0.661;-0.388;0.181;0.541;-0.76;-0.412;-0.413;0.129;-0.027;1.672;1.226;-0.64;-0.155;-0.572;0.772;-0.613;-0.117;-0.269;-0.858;-0.203;-0.525;-0.221;-0.506;-0.231;0.399;-0.912;-0.413;-0.312;-0.076;0.197 0.967;0.98;0.97;0.969;0.934;0.956;0.96;0.947;0.975;0.969;0.977;0.948;0.983;0.966;0.916;0.867;0.945;0.979;0.973;0.91;0.961;0.94;0.959;0.968;0.968;0.958;0.976;0.975;0.961;0.958;0.978;0.946;0.98;0.946;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.45000000000000007;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.67;6.9;5.88;5.33;4.87;9.02;8.25;9.74;5.49;4.37;5.29;5.78;4.55;6.43;5.16;6.84;6.41;7.75;8.16;6.92;8.6;4.86;7.15;6.34;6.94;6.94;9.9;10.53;8.36;8.48;7.23;9.17;9.45;9.13;9.88;10.74;16.01;23.83;8.57;7.49;6.39;7.95;6.37;8.9;9.83;6.36;5.79;7.11;8.05;5.69;7.53;7.77;7.63;7.01;7.59;7.33;9.5;7.79;8.94;7.44;8.66;10.8;9.29;11.42;11.07;15.36;10.11;13.88;6.86;7.41;6.85;7.68;10.26;8.94;8.14;7.91;5.68;7.77;6.5;5.69;6.9;7.12;7.66;10.01;7.87;11.4;7.71;7.99;6.26;6.93;6.95;7.85;4.54;8.12;7.1;7.92;6.83;7.91;8.05;7.37;9.73;5.74;6.21;5.44;6.42;6.04;7.47;6.02;4.87;6.3;5.94;6.82;6.44;6.51;8.07;16.75;13.86;20.15;16.17;14.05;15.09;13.46;11.36;13.27;9.87;12.7;8.31;12.07;8.59;21.51;19.07;19.6;25.1;22.4;29.96;30.52;33.62;35.81;10.94;9.96;12.58;11.13;11.05;11.3;11.69;16.33;15.11;9.93;8.64;8.96;11.29;7.62;9.82;6.48;6.11;4.75;8.2;8.94;5.74;5.16;6.96;5.27;5.28;5.05;6.83;7.23;8.54;10.87;9.98;8.56;9.62;7.55;7.49;7.98;9.15;6.9;10.49;10.23;9.17;7.27;8.35;10.02;7.64;9.29;10.03;7.76;7.89;6.38;8.86;7.81;4.11;5.62;6.44;8.89;7.25;7.66;8.34;8.21;7.73;11.88;15.21;18.42;7.38;6.05;7.56;7.96;6.85;5.85;7.04;8.02;7.76;7.97;9.25;10.0;4.91;5.43;5.97;5.59;6.0;7.02;7.01;9.18;6.64;5.99;4.07;5.38;7.28;6.1;6.07;5.74;5.21;3.91;6.4;5.41;4.07;8.33;8.68;5.17;5.07;5.36;6.77;4.36;6.76;7.12;5.57;4.93;5.94;6.13;6.23;4.48;7.27;8.94;5.45;4.07;6.43;5.21;5.42;8.03;8.55;8.45;13.57;5.17;5.0;7.29;7.73;7.36;7.2;6.55;7.53;7.46;9.05;6.3;8.24;7.19;7.8;9.64;5.59;8.95;8.72;8.34;9.94;11.05;10.16;10.71;11.15;12.54;11.76;11.25;12.83;16.41;11.44;11.74;15.03;14.35;14.99;10.91;14.9;14.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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False False 6LLX_GSH_E 6llx 2019-12-24 monomeric X-RAY DIFFRACTION TRANSFERASE 1.581 6llx__2__1.B__1.E 6llx 2 artifact 15 12 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E B 2 6llx__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 -10.394749999999998;4.779000000000001;-44.4887 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 15 12 1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_57_type:hydrophobic_contacts;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_103_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_19_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H B 4 1.B_71_70;1.B_72_71;1.B_19_18;1.B_103_102;1.B_58_57;1.B_57_56;1.B_50_49;1.B_70_69 1.B_13_12;1.B_14_13;1.B_18_17;1.B_19_18;1.B_44_43;1.B_50_49;1.B_56_55;1.B_57_56;1.B_58_57;1.B_59_58;1.B_69_68;1.B_70_69;1.B_71_70;1.B_72_71;1.B_103_102 3.0 2.08 18.0 1.42 23.0 ['O12,C1,CA1,N1'] ['677'] ['120.03'] ['50.03'] ['0.25'] ['4.87'] ['-23.82'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.08', '5.34', '-2.21', '5.56'] ['1.19', '1.45', '1.19', '1.45'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '34', '303'] ['113.84', '116.54', '114.19', '112.74'] ['2.33', '2.02', '1.12', '3.47'] ['1.47', '0.00', '0.02', '0.25'] ['-2.39', '2.14', '-2.74', '2.14'] ['108.27', '120.86', '111.11', '120.16'] Fail GSH -1111401 172 6LLX__E__GSH__B 0.98 0.099 14.94 0.05 2.0 1.0 B 301.0 E 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12 8;4;9;8;9;7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6LLX_A:ASP.100-.;6LLX_A:GLY.101-.;6LLX_A:GLU.103-.;6LLX_A:ASP.104-.;6LLX_A:LYS.108-.;6LLX_B:VAL.12-.;6LLX_B:TYR.13-.;6LLX_B:PHE.14-.;6LLX_B:VAL.16-B;6LLX_B:ARG.17-.;6LLX_B:GLY.18-.;6LLX_B:ARG.19-.;6LLX_B:CYS.20-.;6LLX_B:LEU.23-.;6LLX_B:TRP.44-.;6LLX_B:GLN.45-.;6LLX_B:LYS.50-.;6LLX_B:CYS.53-.;6LLX_B:TYR.55-.;6LLX_B:GLY.56-.;6LLX_B:GLN.57-.;6LLX_B:LEU.58-.;6LLX_B:PRO.59-.;6LLX_B:LYS.60-.;6LLX_B:TYR.69-.;6LLX_B:GLN.70-.;6LLX_B:SER.71-.;6LLX_B:ASN.72-.;6LLX_B:THR.73-.;6LLX_B:ILE.74-.;6LLX_B:GLU.103-.;6LLX_B:ARG.106-.;6LLX_B:CYS.107-.;6LLX_B:ILE.110-.;6LLX_B:TYR.114-. 7.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 True 10.24;9.18;8.12;7.57;8.22;9.89;9.49;10.13;10.7;10.65;11.54;11.4;10.81;11.98;20.72;12.27;12.2;12.06;12.27;11.99 10.239999771118164;9.180000305175781;8.120000839233398;7.570000171661377;8.220000267028809;9.890000343322754;9.489999771118164;10.130000114440918;10.699999809265137;10.65000057220459;11.539999961853027;11.399999618530273;10.8100004196167;11.979999542236328;13.110000610351562;12.269999504089355;12.199999809265137;12.0600004196167;12.269999504089355;11.989999771118164 7.950000047683716;7.980000019073486;7.9150002002716064;7.850000381469727;7.900000333786011;8.5;8.350000381469727;9.045000076293945;9.620000839233398;9.170000076293945;9.620000839233398;9.890000343322754;9.289999961853027;9.045000076293945;9.180000305175781;10.489999771118164;10.8100004196167;10.869999885559082;11.380000114440918;10.869999885559082 False 20.0 20.0 0.0 0.2226266860961914 1.2167799472808838 1.58 0.2229 0.2001 1.8 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.56 1.42 3837.0 0.9386178717191732 11.82991080654672 9.8100004196167 1.581 1.58 ? 6LLX True 0.0227999999999999 False False 6LLX_GSH_E 6llx 2019-12-24 monomeric X-RAY DIFFRACTION TRANSFERASE 1.581 6llx__2__1.B__1.E 6llx 2 artifact 15 12 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E B 2 6llx__2__1.E 1 E GSH SMALLMOLECULE cofactor 11 -10.394749999999998;4.779000000000001;-44.4887 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 15 12 1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_57_type:hydrophobic_contacts;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_103_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_19_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.B B 1 215 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H B 4 1.B_71_70;1.B_72_71;1.B_19_18;1.B_103_102;1.B_58_57;1.B_57_56;1.B_50_49;1.B_70_69 1.B_13_12;1.B_14_13;1.B_18_17;1.B_19_18;1.B_44_43;1.B_50_49;1.B_56_55;1.B_57_56;1.B_58_57;1.B_59_58;1.B_69_68;1.B_70_69;1.B_71_70;1.B_72_71;1.B_103_102 3.0 2.08 18.0 1.61 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2'] ['677', '117'] ['120.03', '109.34'] ['50.03', '18.57'] ['0.25', '3.97'] ['4.87', '2.56'] ['-23.82', '176.73'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.08', '5.34', '-2.21', '5.56'] ['1.19', '1.45', '1.19', '1.45'] ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '366', '34', '303'] ['113.84', '116.54', '114.19', '112.74'] ['2.33', '2.02', '1.12', '3.47'] ['1.47', '0.00', '2.09', '0.25'] ['-2.39', '2.14', '-4.62', '2.14'] ['108.27', '120.86', '109.00', '120.16'] Fail GSH -1128189 142 3IR4__B__GSH 0.966 0.084 10.5 1.0 20.0 1.0 A 216.0 B 2.0 . True 0.07;0.049;0.064;0.059;0.054;0.063;0.052;0.053;0.067;0.053;0.048;0.038;0.058;0.074;0.074;0.053;0.064;0.065;0.056;0.072;0.054;0.059;0.058;0.068;0.055;0.065;0.047;0.084;0.048;0.071;0.072;0.055;0.063;0.055;0.082;0.059;0.051;0.044 -0.309;-0.767;-0.329;-0.213;-0.556;-0.33;-0.461;-0.788;-0.731;-0.53;-0.832;-0.904;-0.548;-0.252;-0.528;-0.58;-0.527;-0.518;-0.927;nan;-0.755;-0.437;-0.745;-0.373;-0.532;-0.678;-0.659;nan;-0.733;-0.273;-0.241;-0.605;-0.281;-0.605;-0.464;-0.874;-0.589;nan 0.981;0.989;0.984;0.992;0.991;0.984;0.996;0.993;0.983;0.991;0.987;0.992;0.989;0.984;0.98;0.987;0.976;0.976;0.983;0.993;0.993;0.991;0.99;0.98;0.987;0.979;0.989;0.991;0.989;0.981;0.983;0.987;0.98;0.985;0.971;0.987;0.986;0.999 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7 3.94;4.38;3.9;4.22;4.68;6.16;6.89;7.62;3.85;4.67;4.14;5.37;4.99;4.8;5.39;5.53;5.32;6.86;6.01;8.22;5.31;5.41;5.7;7.05;6.53;6.82;6.44;7.18;7.74;8.96;4.42;5.7;4.65;4.9;5.53;8.44;4.57;4.68;4.31;4.45;4.11;5.23;5.34;4.08;4.21;4.23;4.57;4.59;5.36;7.06;6.4;8.4;8.85;10.1;4.26;4.32;4.29;4.98;4.91;5.64;4.17;4.57;3.77;4.44;5.19;6.03;8.28;3.71;3.87;3.8;4.48;3.44;3.93;4.34;5.79;6.22;4.18;5.43;4.51;6.67;6.35;5.15;5.57;5.09;5.22;6.26;8.31;11.68;14.4;10.95;4.41;5.25;5.87;7.36;5.37;5.89;7.57;7.73;6.03;7.04;7.16;8.65;7.34;8.09;10.69;7.68;6.28;6.61;6.84;7.32;6.66;7.83;8.29;9.75;6.95;8.04;7.81;7.7;9.13;12.05;16.09;20.12;22.29;6.53;7.36;7.65;8.36;7.31;6.87;7.15;7.63;7.72;7.86;9.26;8.41;8.26;8.62;8.24;8.41;8.23;7.85;8.05;10.96;12.88;17.72;20.41;21.3;7.65;7.4;7.26;8.01;8.22;7.81;8.33;9.1;9.87;6.91;6.91;6.06;7.73;7.34;8.21;11.82;10.49;5.35;5.38;5.4;5.42;5.76;8.73;7.68;4.04;4.0;4.26;4.48;4.91;4.92;4.65;3.51;4.1;3.84;4.94;4.65;5.94;7.12;7.98;5.66;5.9;5.16;6.03;7.18;7.44;8.93;9.15;5.97;6.76;5.71;6.82;7.91;9.32;6.72;5.59;5.84;5.03;5.48;6.56;9.18;10.77;12.37;17.36;4.78;4.8;4.61;5.08;4.89;5.59;5.08;5.0;5.33;5.6;5.95;6.78;9.22;8.39;4.87;5.31;4.56;5.03;5.42;8.77;12.18;10.6;4.4;3.72;4.34;4.6;4.07;4.66;5.27;6.77;4.51;4.34;4.25;4.39;4.93;5.71;6.93;8.02;3.92;4.59;4.46;4.64;4.94;4.49;5.38;5.36;6.1;6.11;5.6;5.79;5.77;5.11;5.31;5.85;6.82;8.24;10.21;12.21;12.97;12.25;19.15;4.85;4.17;4.83;4.96;4.85;4.81;5.52;6.19;7.51;6.29;6.39;5.29;5.6;5.19;6.68;7.59;10.98;16.0;17.87;20.28;4.81;4.96;4.55;5.6;4.88;7.24;9.74;12.79;17.16;4.48;4.77;4.32;5.61;4.9;5.77;6.68;7.09;8.39;6.67;8.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;. 9;13;11;7;8;12;7;8;10;6;10;9;9;9;10;8;9;10;10;9;8;8;9;9;8;10;7;9;9;9;9;12;13;12;10;10;11;1 8;12;10;6;7;11;6;7;9;5;9;8;8;8;9;7;8;9;9;8;7;7;8;8;7;9;6;8;8;8;8;11;12;11;9;9;10;1 8;12;10;6;7;11;6;7;9;5;9;8;8;8;9;7;8;9;9;8;7;7;8;8;7;9;6;8;8;8;8;11;12;11;9;9;10;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3IR4_A:ILE.8-.;3IR4_A:TYR.9-.;3IR4_A:HIS.11-.;3IR4_A:CYS.12-.;3IR4_A:PRO.13-.;3IR4_A:PHE.14-.;3IR4_A:CYS.15-.;3IR4_A:VAL.16-.;3IR4_A:LYS.17-.;3IR4_A:ALA.18-.;3IR4_A:GLN.35-.;3IR4_A:ASN.36-.;3IR4_A:ASP.37-.;3IR4_A:ASP.38-.;3IR4_A:GLU.39-.;3IR4_A:PRO.42-.;3IR4_A:ILE.46-.;3IR4_A:GLN.48-.;3IR4_A:LYS.49-.;3IR4_A:MSE.50-.;3IR4_A:VAL.51-.;3IR4_A:PRO.52-.;3IR4_A:ILE.53-.;3IR4_A:LEU.62-.;3IR4_A:PRO.63-.;3IR4_A:GLU.64-.;3IR4_A:SER.65-.;3IR4_A:MSE.66-.;3IR4_A:ASP.67-.;3IR4_A:ILE.68-.;3IR4_A:LEU.105-.;3IR4_A:PHE.108-.;3IR4_A:TYR.124-.;3IR4_A:PHE.125-.;3IR4_A:LYS.128-.;3IR4_A:LYS.129-.;3IR4_A:HIS.177-.;3IR4_C:CL..-. 1.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.58;6.65;6.11;7.05;5.86;6.56;6.0;9.31;10.72;8.44;9.06;9.66;10.29;9.96;14.96;13.31;16.22;16.51;19.65;14.14 9.579999923706055;6.650000095367432;6.110000133514404;7.050000190734863;5.860000133514404;6.559999942779541;6.0;9.3100004196167;10.720000267028809;8.4399995803833;9.0600004196167;9.660000801086426;10.289999961853027;9.960000038146973;14.960000038146973;13.3100004196167;16.220001220703125;16.510000228881836;19.649999618530273;14.140000343322754 8.210000038146973;7.200000047683716;6.605000019073486;6.559999942779541;6.015000104904175;7.200000047683716;7.059999942779541;7.159999847412109;8.399999618530273;6.910000324249268;7.730000019073486;8.220000267028809;7.775000095367432;6.910000324249268;6.420000076293945;8.584999561309814;9.080000400543213;8.239999771118164;8.204999923706055;8.239999771118164 False 20.0 20.0 0.0 0.2097833156585693 0.4379153251647949 1.2 0.14 0.12 2.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.66 0.0 2551.0 1.0894950643641548 9.982189937195768 7.210000038146973 1.2 1.2 4.04 3IR4 True 0.02 False True 3IR4_GSH_B 3ir4 2009-08-21 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.6 1.2 3ir4__1__1.A__1.B 3ir4 1 artifact 18 20 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF04399,Pfam__PF13417,UniProt__Q7CQR3 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF04399,Pfam__PF13417,UniProt__Q7CQR3 1.B A 2 3ir4__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -16.3422;-0.31100000000000005;24.29575 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True SER:A:C;ARG:A:C;VAL:A:N;MSE:A:N;CYS:A:SG;LYS:A:C;GSH:B:SG2;ASN:A:C;ALA:A:C;ILE:A:N;MSE:A:C;ASP:A:N;ALA:A:N;LYS:A:N False True True 10 18 20 1.A_49_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_9_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_14_type:hydrophobic_contacts;1.A_128_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_128_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_128_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.A_128_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_129_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_36_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF04399,Pfam__PF13417,UniProt__Q7CQR3 1.A A 1 218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF04399,Pfam__PF13417,UniProt__Q7CQR3 1.G A 5 1.A_129_128;1.A_128_127;1.A_65_64;1.A_64_63;1.A_51_50;1.A_9_8;1.A_49_48;1.A_124_123;1.A_14_13;1.A_36_35 1.A_9_8;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_15_14;1.A_36_35;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_124_123;1.A_128_127;1.A_129_128 14.0 2.38 12.0 0.99 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.82', '5.06'] ['1.35', '1.33'] Pass GSH -1129101 18 4KF9__F__GSH 0.972 0.105 23.25 1.0 20.0 1.0 A 405.0 F 3.0 . True 0.092;0.083;0.069;0.077;0.12;0.139;0.135;0.132;0.174;0.115;0.085;0.056;0.106;0.102;0.088;0.094;0.071;0.084;0.07;0.14;0.113;0.135;0.11;0.103;0.1;0.133;0.126;0.136;0.168;0.174;0.141;0.129;0.132;0.119;0.103;0.161;0.077;0.077;0.086;0.11;0.152;0.096;0.09;0.105;0.109;0.075;0.076;0.056;0.122;0.136;0.104;0.119;0.059;0.077;0.093 -0.744;-0.977;-1.142;-0.955;-0.181;0.051;0.003;-0.504;-0.04;-0.276;-1.03;-1.271;-0.635;-0.808;-1.066;-1.108;-1.192;-0.957;-1.33;-0.325;-0.369;0.075;-0.496;-0.586;-0.394;-0.191;-0.141;0.098;0.407;0.535;-0.234;-0.251;-0.035;-0.326;-0.534;0.466;-1.027;-1.23;-0.915;-0.661;0.284;-0.678;-0.801;-0.591;-0.383;-1.057;-1.113;-1.326;-0.147;-0.071;-0.402;-0.273;nan;nan;nan 0.989;0.984;0.99;0.979;0.982;0.983;0.98;0.933;0.967;0.984;0.973;0.977;0.978;0.97;0.953;0.955;0.982;0.98;0.984;0.95;0.975;0.952;0.983;0.983;0.992;0.987;0.988;0.977;0.979;0.989;0.984;0.988;0.985;0.976;0.969;0.978;0.97;0.975;0.978;0.976;0.98;0.982;0.978;0.976;0.964;0.985;0.981;0.989;0.966;0.988;0.983;0.976;0.996;0.981;0.986 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.67;20.67;27.08;27.98;22.46;22.02;21.6;20.08;25.62;23.49;25.35;23.2;23.11;22.79;23.63;25.41;24.34;28.48;23.57;26.78;27.76;29.46;29.98;26.52;26.72;29.9;26.84;28.56;22.07;22.52;20.68;20.32;20.25;23.65;23.01;21.69;23.56;23.92;23.04;19.79;20.2;18.0;21.24;18.97;19.32;19.37;18.09;15.96;12.85;15.11;17.26;16.92;18.33;19.53;23.2;22.52;26.25;23.53;26.09;24.15;21.95;22.88;21.74;20.31;27.1;25.5;28.6;27.22;21.31;22.4;21.4;22.21;18.42;16.72;23.07;21.86;21.48;19.94;24.59;24.71;25.94;21.16;22.79;23.26;23.9;25.71;23.65;23.22;21.05;24.13;24.45;28.59;24.3;23.77;23.39;22.77;23.65;25.18;26.02;24.86;26.13;21.94;26.54;25.99;27.45;28.86;28.56;29.14;27.08;26.27;29.98;29.5;30.99;33.5;35.28;28.96;31.42;27.61;27.85;25.61;26.17;28.67;32.85;26.26;20.85;21.61;22.89;28.1;26.86;25.7;27.17;30.33;26.77;27.47;40.99;33.36;25.43;27.17;28.19;24.69;24.25;21.79;17.8;18.38;19.39;16.0;24.56;21.2;25.14;25.94;29.27;30.75;23.95;21.02;22.84;25.75;24.87;20.09;24.13;26.0;25.52;25.92;21.63;25.62;22.54;24.98;29.04;26.91;17.36;30.12;19.13;22.39;24.49;23.59;26.8;26.62;19.13;25.83;20.67;23.91;16.9;21.52;24.91;21.81;22.6;21.42;21.67;21.4;23.95;25.43;26.5;24.84;22.22;23.94;24.25;22.29;22.25;21.93;26.39;20.97;22.15;20.83;20.07;22.4;19.58;24.51;28.87;23.82;22.57;23.97;24.87;19.72;26.52;24.92;19.95;20.09;21.09;20.35;22.43;21.93;20.08;21.64;20.1;21.36;20.52;21.58;19.94;18.72;14.74;19.42;22.7;25.71;17.46;19.07;22.82;21.04;21.42;22.28;22.96;18.18;20.65;18.47;23.12;24.01;25.44;22.74;27.38;14.39;24.93;20.19;20.15;19.24;22.0;17.53;18.69;20.29;20.24;15.68;16.47;18.04;22.84;22.63;14.26;25.93;22.95;30.09;19.08;19.07;20.95;18.74;19.87;15.21;17.17;20.7;20.1;19.09;21.98;17.77;19.48;20.64;19.94;22.92;23.8;20.88;18.32;19.4;16.75;21.03;15.54;18.97;20.66;19.54;23.64;21.7;26.39;21.76;29.42;24.3;29.6;28.14;30.18;31.71;29.87;30.27;32.68;26.35;32.12;30.54;30.06;27.95;25.25;25.09;27.36;25.95;34.19;32.64;36.66;24.92;27.24;30.14;29.75;24.61;25.28;27.32;26.33;26.78;25.77;25.0;31.53;34.66;31.26;27.72;35.67;38.68;37.6;32.99;24.56;26.86;29.0;33.58;29.74;29.92;24.87;27.78;17.97;21.53;22.63;22.54;11.25;23.85;18.7;22.28;22.32;23.92;18.44;21.26;20.62;17.52;22.57;19.41;25.13;25.58;24.14;23.61;26.56;25.71;24.69;24.28;24.25;24.0;20.83;22.68;19.37;23.58;21.94;21.9;27.03;23.51;23.08;30.48;31.37;35.76;31.88;34.68;29.83;23.2;26.18;24.14;24.92;18.78;23.28;23.08;26.75;26.55;20.53;27.97;25.15;31.11;20.07;23.67;25.59;28.61;18.29;20.98;19.38;17.77;16.01;21.28;23.4;22.81;25.17;23.65;26.3;27.33;21.73;20.71;23.52;23.94;21.9;23.08;17.72;19.44;17.25;20.97;20.2;19.62;23.35;15.75;21.54;20.05;22.33;24.65;25.88;17.49;18.68;22.41;20.93;15.9;21.36;21.6;19.02;18.81;19.61;19.8;22.53;31.29;27.58;31.93;26.87;26.03;36.46;35.06;47.68;31.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;7;8;12;7;10;10;6;8;8;8;9;9;10;9;13;12;12;8;8;12;13;7;9;8;6;9;9;10;9;8;12;15;12;9;12;9;9;7;11;15;12;6;9;13;6;8;8;5;13;1;4;4 10;12;7;6;7;11;6;9;9;5;7;7;7;8;8;9;8;12;11;11;7;7;11;12;6;8;7;5;8;8;9;8;7;11;14;11;8;11;8;8;6;10;14;11;5;8;12;5;7;7;4;12;1;4;4 10;12;7;6;7;11;6;9;9;5;7;7;7;8;8;9;8;12;11;11;7;7;11;12;6;8;7;5;8;8;9;8;7;11;14;11;8;11;8;8;6;10;14;11;5;8;12;5;7;7;4;12;1;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KF9_A:HIS.10-.;4KF9_A:TYR.11-.;4KF9_A:THR.13-.;4KF9_A:SER.14-.;4KF9_A:PRO.15-.;4KF9_A:PHE.16-.;4KF9_A:SER.17-.;4KF9_A:GLU.18-.;4KF9_A:LYS.19-.;4KF9_A:ALA.20-.;4KF9_A:VAL.36-.;4KF9_A:PRO.37-.;4KF9_A:VAL.38-.;4KF9_A:ILE.39-.;4KF9_A:LEU.40-.;4KF9_A:LYS.42-.;4KF9_A:MET.46-.;4KF9_A:TYR.52-.;4KF9_A:ARG.53-.;4KF9_A:ARG.54-.;4KF9_A:THR.55-.;4KF9_A:PRO.56-.;4KF9_A:PHE.57-.;4KF9_A:TYR.65-.;4KF9_A:CYS.66-.;4KF9_A:ASP.67-.;4KF9_A:THR.68-.;4KF9_A:ALA.69-.;4KF9_A:LEU.70-.;4KF9_A:ILE.71-.;4KF9_A:GLN.98-.;4KF9_A:ASP.101-.;4KF9_A:THR.102-.;4KF9_A:PHE.105-.;4KF9_A:TRP.106-.;4KF9_A:PHE.133-.;4KF9_A:ASP.136-.;4KF9_A:ARG.137-.;4KF9_A:MET.140-.;4KF9_A:LEU.147-.;4KF9_A:SER.188-.;4KF9_A:HIS.191-.;4KF9_A:TRP.194-.;4KF9_A:PHE.195-.;4KF9_A:ALA.272-.;4KF9_A:ASP.274-.;4KF9_A:TYR.275-.;4KF9_A:ALA.276-.;4KF9_A:PRO.309-.;4KF9_A:VAL.311-.;4KF9_A:GLY.312-.;4KF9_A:TYR.313-.;4KF9_C:ZN..-.;4KF9_G:ACT..-.;4KF9_I:ACT..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 19.31;22.35;23.19;22.24;17.62;21.42;20.08;23.29;20.4;21.32;25.49;22.24;24.18;23.16;24.98;24.51;26.24;28.44;24.22;30.24 19.309999465942383;22.349998474121094;23.190000534057617;22.240001678466797;17.6200008392334;21.420000076293945;20.079999923706055;23.290000915527344;20.399999618530273;21.31999969482422;25.489999771118164;22.240001678466797;24.18000030517578;23.15999984741211;24.979999542236328;24.510000228881836;26.240001678466797;28.440000534057617;24.220001220703125;30.240001678466797 21.300000190734863;21.449999809265137;21.520000457763672;21.630001068115234;21.420000076293945;21.685001373291016;22.280000686645508;22.530000686645508;23.290000915527344;22.920000076293945;23.399999618530273;24.220001220703125;23.94999885559082;23.72499942779541;23.545000076293945;25.40999984741211;25.829999923706055;25.875;25.93000030517578;25.3149995803833 False 20.0 20.0 0.0 0.2503294944763183 0.7858588695526123 2.3 0.1851 0.1594 1.4 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 0.94 2767.0 0.8729496821127614 32.381624543190355 28.96999931335449 2.3 2.3 0.900 4KF9 True 0.0257 False True 4KF9_GSH_F 4kf9 2013-04-26 dimeric X-RAY DIFFRACTION TRANSFERASE 4.5 2.3 4kf9__1__1.A__1.C_1.F_1.G_1.I 4kf9 1 ion 63 22 1.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 1.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 1.C;1.F;1.G;1.I A;A;A;A 2;3;4;4 4kf9__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 60.1822;-16.104350000000004;-15.24735 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 32 15 1.A_137_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_137_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_11_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_11_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_16_type:hydrophobic_contacts;1.A_16_type:hydrophobic_contacts;1.A_54_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 1.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 1.G;1.J;1.I;1.C A;A;A;A 4;5;4;2 1.A_53_51;1.A_11_9;1.A_67_65;1.A_54_52;1.A_137_135;1.A_42_40;1.A_55_53;1.A_68_66;1.A_16_14 1.A_11_9;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_19_17;1.A_36_34;1.A_37_35;1.A_38_36;1.A_39_37;1.A_40_38;1.A_42_40;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_71_69;1.A_101_99;1.A_105_103;1.A_136_134;1.A_137_135;1.A_140_138;1.A_147_145;1.A_274_272;1.A_275_273;1.A_313_311 14.0 2.2 18.0 1.9 23.0 ['O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['677', '3406', '3314', '117', '116'] ['117.66', '106.69', '108.44', '26.23', '77.62'] ['48.54', '53.23', '53.01', '11.54', '40.35'] ['0.05', '0.35', '0.02', '8.72', '4.38'] ['4.14', '1.70', '1.66', '0.85', '3.45'] ['-26.90', '-3.21', '178.51', '-89.23', '160.83'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['5.71', '-2.66', '5.40', '-2.10'] ['1.46', '1.50', '1.45', '1.77'] ['O12,C1,O11', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '1899', '3342', '34', '366', '34', '303'] ['124.09', '122.95', '111.16', '111.28', '116.54', '114.19', '112.74'] ['2.27', '1.69', '2.72', '1.43', '2.02', '1.12', '3.47'] ['0.01', '0.04', '0.09', '0.92', '1.17', '1.97', '0.20'] ['-2.18', '-2.91', '-2.99', '-2.32', '2.92', '-4.51', '2.19'] ['119.14', '118.04', '103.03', '107.97', '122.43', '109.12', '120.35'] Pass GSH -1129105 22 4KF9__F__GSH 0.972 0.105 23.25 1.0 20.0 1.0 A 405.0 F 3.0 . True 0.092;0.083;0.069;0.077;0.12;0.139;0.135;0.132;0.174;0.115;0.085;0.056;0.106;0.102;0.088;0.094;0.071;0.084;0.07;0.14;0.113;0.135;0.11;0.103;0.1;0.133;0.126;0.136;0.168;0.174;0.141;0.129;0.132;0.119;0.103;0.161;0.077;0.077;0.086;0.11;0.152;0.096;0.09;0.105;0.109;0.075;0.076;0.056;0.122;0.136;0.104;0.119;0.059;0.077;0.093 -0.744;-0.977;-1.142;-0.955;-0.181;0.051;0.003;-0.504;-0.04;-0.276;-1.03;-1.271;-0.635;-0.808;-1.066;-1.108;-1.192;-0.957;-1.33;-0.325;-0.369;0.075;-0.496;-0.586;-0.394;-0.191;-0.141;0.098;0.407;0.535;-0.234;-0.251;-0.035;-0.326;-0.534;0.466;-1.027;-1.23;-0.915;-0.661;0.284;-0.678;-0.801;-0.591;-0.383;-1.057;-1.113;-1.326;-0.147;-0.071;-0.402;-0.273;nan;nan;nan 0.989;0.984;0.99;0.979;0.982;0.983;0.98;0.933;0.967;0.984;0.973;0.977;0.978;0.97;0.953;0.955;0.982;0.98;0.984;0.95;0.975;0.952;0.983;0.983;0.992;0.987;0.988;0.977;0.979;0.989;0.984;0.988;0.985;0.976;0.969;0.978;0.97;0.975;0.978;0.976;0.98;0.982;0.978;0.976;0.964;0.985;0.981;0.989;0.966;0.988;0.983;0.976;0.996;0.981;0.986 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.67;20.67;27.08;27.98;22.46;22.02;21.6;20.08;25.62;23.49;25.35;23.2;23.11;22.79;23.63;25.41;24.34;28.48;23.57;26.78;27.76;29.46;29.98;26.52;26.72;29.9;26.84;28.56;22.07;22.52;20.68;20.32;20.25;23.65;23.01;21.69;23.56;23.92;23.04;19.79;20.2;18.0;21.24;18.97;19.32;19.37;18.09;15.96;12.85;15.11;17.26;16.92;18.33;19.53;23.2;22.52;26.25;23.53;26.09;24.15;21.95;22.88;21.74;20.31;27.1;25.5;28.6;27.22;21.31;22.4;21.4;22.21;18.42;16.72;23.07;21.86;21.48;19.94;24.59;24.71;25.94;21.16;22.79;23.26;23.9;25.71;23.65;23.22;21.05;24.13;24.45;28.59;24.3;23.77;23.39;22.77;23.65;25.18;26.02;24.86;26.13;21.94;26.54;25.99;27.45;28.86;28.56;29.14;27.08;26.27;29.98;29.5;30.99;33.5;35.28;28.96;31.42;27.61;27.85;25.61;26.17;28.67;32.85;26.26;20.85;21.61;22.89;28.1;26.86;25.7;27.17;30.33;26.77;27.47;40.99;33.36;25.43;27.17;28.19;24.69;24.25;21.79;17.8;18.38;19.39;16.0;24.56;21.2;25.14;25.94;29.27;30.75;23.95;21.02;22.84;25.75;24.87;20.09;24.13;26.0;25.52;25.92;21.63;25.62;22.54;24.98;29.04;26.91;17.36;30.12;19.13;22.39;24.49;23.59;26.8;26.62;19.13;25.83;20.67;23.91;16.9;21.52;24.91;21.81;22.6;21.42;21.67;21.4;23.95;25.43;26.5;24.84;22.22;23.94;24.25;22.29;22.25;21.93;26.39;20.97;22.15;20.83;20.07;22.4;19.58;24.51;28.87;23.82;22.57;23.97;24.87;19.72;26.52;24.92;19.95;20.09;21.09;20.35;22.43;21.93;20.08;21.64;20.1;21.36;20.52;21.58;19.94;18.72;14.74;19.42;22.7;25.71;17.46;19.07;22.82;21.04;21.42;22.28;22.96;18.18;20.65;18.47;23.12;24.01;25.44;22.74;27.38;14.39;24.93;20.19;20.15;19.24;22.0;17.53;18.69;20.29;20.24;15.68;16.47;18.04;22.84;22.63;14.26;25.93;22.95;30.09;19.08;19.07;20.95;18.74;19.87;15.21;17.17;20.7;20.1;19.09;21.98;17.77;19.48;20.64;19.94;22.92;23.8;20.88;18.32;19.4;16.75;21.03;15.54;18.97;20.66;19.54;23.64;21.7;26.39;21.76;29.42;24.3;29.6;28.14;30.18;31.71;29.87;30.27;32.68;26.35;32.12;30.54;30.06;27.95;25.25;25.09;27.36;25.95;34.19;32.64;36.66;24.92;27.24;30.14;29.75;24.61;25.28;27.32;26.33;26.78;25.77;25.0;31.53;34.66;31.26;27.72;35.67;38.68;37.6;32.99;24.56;26.86;29.0;33.58;29.74;29.92;24.87;27.78;17.97;21.53;22.63;22.54;11.25;23.85;18.7;22.28;22.32;23.92;18.44;21.26;20.62;17.52;22.57;19.41;25.13;25.58;24.14;23.61;26.56;25.71;24.69;24.28;24.25;24.0;20.83;22.68;19.37;23.58;21.94;21.9;27.03;23.51;23.08;30.48;31.37;35.76;31.88;34.68;29.83;23.2;26.18;24.14;24.92;18.78;23.28;23.08;26.75;26.55;20.53;27.97;25.15;31.11;20.07;23.67;25.59;28.61;18.29;20.98;19.38;17.77;16.01;21.28;23.4;22.81;25.17;23.65;26.3;27.33;21.73;20.71;23.52;23.94;21.9;23.08;17.72;19.44;17.25;20.97;20.2;19.62;23.35;15.75;21.54;20.05;22.33;24.65;25.88;17.49;18.68;22.41;20.93;15.9;21.36;21.6;19.02;18.81;19.61;19.8;22.53;31.29;27.58;31.93;26.87;26.03;36.46;35.06;47.68;31.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;8;7;8;12;7;10;10;6;8;8;8;9;9;10;9;13;12;12;8;8;12;13;7;9;8;6;9;9;10;9;8;12;15;12;9;12;9;9;7;11;15;12;6;9;13;6;8;8;5;13;1;4;4 10;12;7;6;7;11;6;9;9;5;7;7;7;8;8;9;8;12;11;11;7;7;11;12;6;8;7;5;8;8;9;8;7;11;14;11;8;11;8;8;6;10;14;11;5;8;12;5;7;7;4;12;1;4;4 10;12;7;6;7;11;6;9;9;5;7;7;7;8;8;9;8;12;11;11;7;7;11;12;6;8;7;5;8;8;9;8;7;11;14;11;8;11;8;8;6;10;14;11;5;8;12;5;7;7;4;12;1;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KF9_A:HIS.10-.;4KF9_A:TYR.11-.;4KF9_A:THR.13-.;4KF9_A:SER.14-.;4KF9_A:PRO.15-.;4KF9_A:PHE.16-.;4KF9_A:SER.17-.;4KF9_A:GLU.18-.;4KF9_A:LYS.19-.;4KF9_A:ALA.20-.;4KF9_A:VAL.36-.;4KF9_A:PRO.37-.;4KF9_A:VAL.38-.;4KF9_A:ILE.39-.;4KF9_A:LEU.40-.;4KF9_A:LYS.42-.;4KF9_A:MET.46-.;4KF9_A:TYR.52-.;4KF9_A:ARG.53-.;4KF9_A:ARG.54-.;4KF9_A:THR.55-.;4KF9_A:PRO.56-.;4KF9_A:PHE.57-.;4KF9_A:TYR.65-.;4KF9_A:CYS.66-.;4KF9_A:ASP.67-.;4KF9_A:THR.68-.;4KF9_A:ALA.69-.;4KF9_A:LEU.70-.;4KF9_A:ILE.71-.;4KF9_A:GLN.98-.;4KF9_A:ASP.101-.;4KF9_A:THR.102-.;4KF9_A:PHE.105-.;4KF9_A:TRP.106-.;4KF9_A:PHE.133-.;4KF9_A:ASP.136-.;4KF9_A:ARG.137-.;4KF9_A:MET.140-.;4KF9_A:LEU.147-.;4KF9_A:SER.188-.;4KF9_A:HIS.191-.;4KF9_A:TRP.194-.;4KF9_A:PHE.195-.;4KF9_A:ALA.272-.;4KF9_A:ASP.274-.;4KF9_A:TYR.275-.;4KF9_A:ALA.276-.;4KF9_A:PRO.309-.;4KF9_A:VAL.311-.;4KF9_A:GLY.312-.;4KF9_A:TYR.313-.;4KF9_C:ZN..-.;4KF9_G:ACT..-.;4KF9_I:ACT..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 19.31;22.35;23.19;22.24;17.62;21.42;20.08;23.29;20.4;21.32;25.49;22.24;24.18;23.16;24.98;24.51;26.24;28.44;24.22;30.24 19.309999465942383;22.349998474121094;23.190000534057617;22.240001678466797;17.6200008392334;21.420000076293945;20.079999923706055;23.290000915527344;20.399999618530273;21.31999969482422;25.489999771118164;22.240001678466797;24.18000030517578;23.15999984741211;24.979999542236328;24.510000228881836;26.240001678466797;28.440000534057617;24.220001220703125;30.240001678466797 21.300000190734863;21.449999809265137;21.520000457763672;21.630001068115234;21.420000076293945;21.685001373291016;22.280000686645508;22.530000686645508;23.290000915527344;22.920000076293945;23.399999618530273;24.220001220703125;23.94999885559082;23.72499942779541;23.545000076293945;25.40999984741211;25.829999923706055;25.875;25.93000030517578;25.3149995803833 False 20.0 20.0 0.0 0.2503294944763183 0.7858588695526123 2.3 0.1851 0.1594 1.4 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 0.94 2767.0 0.8729496821127614 32.381624543190355 28.96999931335449 2.3 2.3 0.900 4KF9 True 0.0257 False True 4KF9_GSH_F 4kf9 2013-04-26 dimeric X-RAY DIFFRACTION TRANSFERASE 4.5 2.3 4kf9__1__2.A__2.C_2.F_2.G_2.I 4kf9 1 ion 63 23 2.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 2.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 2.C;2.F;2.G;2.I A;A;A;A 2;3;4;4 4kf9__1__2.F 2 F GSH SMALLMOLECULE cofactor 11 60.1822;16.104350000000004;-17.74465 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 11 32 14 2.A_137_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;2.A_137_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_11_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_275_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_16_type:hydrophobic_contacts;2.A_16_type:hydrophobic_contacts;2.A_52_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_54_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 2.A A 1 329 CATH__1.20.1050.10,CATH__3.40.30.110 2.I;2.C;2.G;2.J A;A;A;A 4;2;4;5 2.A_52_50;2.A_53_51;2.A_11_9;2.A_67_65;2.A_54_52;2.A_137_135;2.A_275_273;2.A_42_40;2.A_55_53;2.A_68_66;2.A_16_14 2.A_11_9;2.A_13_11;2.A_14_12;2.A_15_13;2.A_16_14;2.A_17_15;2.A_19_17;2.A_36_34;2.A_37_35;2.A_38_36;2.A_39_37;2.A_40_38;2.A_42_40;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_66_64;2.A_67_65;2.A_68_66;2.A_69_67;2.A_71_69;2.A_101_99;2.A_105_103;2.A_136_134;2.A_137_135;2.A_140_138;2.A_147_145;2.A_274_272;2.A_275_273;2.A_313_311 14.0 2.2 18.0 1.9 23.0 ['O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['677', '3406', '3314', '117', '116'] ['117.66', '106.69', '108.44', '26.23', '77.62'] ['48.54', '53.23', '53.01', '11.54', '40.35'] ['0.05', '0.35', '0.02', '8.72', '4.38'] ['4.14', '1.70', '1.66', '0.85', '3.45'] ['-26.90', '-3.21', '178.51', '-89.23', '160.83'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['5.71', '-2.66', '5.40', '-2.10'] ['1.46', '1.50', '1.45', '1.77'] ['O12,C1,O11', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '1899', '3342', '34', '366', '34', '303'] ['124.09', '122.95', '111.16', '111.28', '116.54', '114.19', '112.74'] ['2.27', '1.69', '2.72', '1.43', '2.02', '1.12', '3.47'] ['0.01', '0.04', '0.09', '0.92', '1.17', '1.97', '0.20'] ['-2.18', '-2.91', '-2.99', '-2.32', '2.92', '-4.51', '2.19'] ['119.14', '118.04', '103.03', '107.97', '122.43', '109.12', '120.35'] Pass GSH -1129689 132 5LKD__C__GSH 0.962 0.104 30.33 1.0 20.0 1.0 A 401.0 C 2.0 . True 0.163;0.114;0.123;0.079;0.083;0.063;0.087;0.086;0.076;0.069;0.07;0.072;0.071;0.081;0.079;0.061;0.062;0.069;0.062;0.079;0.074;0.069;0.075;0.095;0.077;0.07;0.08;0.09;0.092;0.09;0.099;0.099;0.077;0.073;0.063;0.06;0.06;0.065;0.073;0.086;0.054;0.068;0.071;0.087;0.087;0.067;0.07;0.081;0.082;0.065;0.072;0.067;0.068;0.066;0.064;0.083;0.072 2.036;-0.03;0.156;-0.392;-0.254;-0.638;-0.092;-0.496;-0.47;-0.523;-0.715;-0.392;-0.284;-0.254;-0.213;-0.64;-0.634;-0.779;-0.648;-0.392;-0.61;-0.612;-0.77;-0.551;-0.244;-0.482;-0.46;0.035;0.089;0.014;-0.28;0.244;-0.322;-0.548;-0.62;-0.888;-0.73;-0.641;-0.8;-0.196;-0.812;-0.873;-0.701;-0.273;-0.046;-0.605;-0.552;-0.209;-0.232;-0.845;-0.729;-0.588;-0.625;-0.56;-0.669;-0.254;-0.448 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;12;10;8;7;7;12;12;8;7;9;6;7;8;15;6;11;12;8;8;9;9;10;10;5;15;9;13;13;6;12;12;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;12;12;13;12;11;13;7;11 11;11;9;7;6;6;11;11;7;6;8;5;6;7;14;5;10;11;7;7;8;8;9;9;4;14;8;12;12;5;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;11;12;11;10;12;6;10 11;11;9;7;6;6;11;11;7;6;8;5;6;7;14;5;10;11;7;7;8;8;9;9;4;14;8;12;12;5;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;11;12;11;10;12;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LKD_A:PHE.13-.;5LKD_A:ARG.15-.;5LKD_A:GLN.16-.;5LKD_A:VAL.17-.;5LKD_A:SER.18-.;5LKD_A:SER.19-.;5LKD_A:PHE.20-.;5LKD_A:ARG.21-.;5LKD_A:VAL.42-.;5LKD_A:SER.43-.;5LKD_A:LEU.44-.;5LKD_A:ALA.45-.;5LKD_A:CYS.46-.;5LKD_A:PRO.47-.;5LKD_A:TRP.48-.;5LKD_A:ALA.49-.;5LKD_A:HIS.50-.;5LKD_A:ARG.51-.;5LKD_A:THR.52-.;5LKD_A:VAL.70-.;5LKD_A:LEU.74-.;5LKD_A:ASP.75-.;5LKD_A:GLU.76-.;5LKD_A:LYS.77-.;5LKD_A:GLY.78-.;5LKD_A:TRP.79-.;5LKD_A:ILE.141-.;5LKD_A:TYR.145-.;5LKD_A:TYR.152-.;5LKD_A:ALA.154-.;5LKD_A:ARG.155-.;5LKD_A:PHE.156-.;5LKD_A:THR.157-.;5LKD_A:VAL.158-.;5LKD_A:PRO.159-.;5LKD_A:VAL.160-.;5LKD_A:ASN.171-.;5LKD_A:ASN.172-.;5LKD_A:GLU.173-.;5LKD_A:SER.174-.;5LKD_A:SER.175-.;5LKD_A:GLU.176-.;5LKD_A:ILE.177-.;5LKD_A:ILE.178-.;5LKD_A:TYR.216-.;5LKD_A:ASN.220-.;5LKD_A:ASN.221-.;5LKD_A:TYR.224-.;5LKD_A:PHE.228-.;5LKD_A:ARG.289-.;5LKD_A:ARG.296-.;5LKD_A:TYR.301-.;5LKD_A:PHE.305-.;5LKD_A:HIS.345-.;5LKD_A:TYR.346-.;5LKD_A:SER.349-.;5LKD_A:HIS.350-. 30.0 4.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 26.27;26.64;24.02;21.65;22.1;26.65;23.78;29.72;26.36;29.05;29.21;24.34;22.62;29.07;34.64;31.36;53.37;43.97;45.07;36.64;31.53;31.53;31.96;31.98;31.98;28.54;28.54;34.86;35.05;34.89;34.89;37.63;64.04;64.04 26.270000457763672;26.64000129699707;24.020000457763672;21.649999618530273;22.100000381469727;26.649999618530273;23.780000686645508;29.720001220703125;26.35999870300293;29.049999237060547;29.21000099182129;24.34000015258789;22.6200008392334;29.06999969482422;34.63999938964844;31.35999870300293;53.369998931884766;43.970001220703125;45.06999969482422;36.63999938964844;31.530000686645508;31.530000686645508;31.959999084472656;31.979999542236328;31.979999542236328;28.540000915527344;28.540000915527344;34.86000061035156;35.04999923706055;34.88999938964844;34.88999938964844;37.62999725341797;64.04000091552734;64.04000091552734 26.0;24.170000076293945;22.545000076293945;21.579999923706055;22.670000076293945;24.280000686645508;23.899999618530273;24.549999237060547;26.270000457763672;23.190000534057617;24.030000686645508;24.695000648498535;24.38499927520752;21.94999885559082;21.015000343322754;26.0;26.0;26.594999313354492;28.344999313354492;26.35999870300293;25.55500030517578;26.0;24.059999465942383;24.14000129699707;26.0;22.664999961853027;23.84000015258789;22.670000076293945;25.34000015258789;21.869998931884766;22.559999465942383;26.0;26.0;26.0 False 34.0 20.0 0.0 0.6704838275909424 1.3121440410614014 1.68 0.2003 0.1589 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.56 0.43 11990.0 0.8160653088547147 27.492082641321584 25.51000022888184 1.68 1.68 1.9 5LKD True 0.0413999999999999 False True 5LKD_GSH_C 5lkd 2016-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 1.68 5lkd__1__1.A__1.C 5lkd 1 artifact 32 17 1.A A 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.A A 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.C A 2 5lkd__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 32.83385;52.04699999999999;46.888349999999996 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 32 17 1.A_173_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_173_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_173_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_18_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_18_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_18_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_174_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_79_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_48_type:hydrophobic_contacts;1.A_156_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_156_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_155_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.A A 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.E A 3 1.A_79_68;1.A_48_37;1.A_15_4;1.A_158_137;1.A_18_7;1.A_173_152;1.A_174_153;1.A_155_134;1.A_156_135 1.A_13_2;1.A_15_4;1.A_16_5;1.A_17_6;1.A_18_7;1.A_43_32;1.A_45_34;1.A_46_35;1.A_47_36;1.A_48_37;1.A_49_38;1.A_51_40;1.A_74_63;1.A_78_67;1.A_79_68;1.A_141_120;1.A_155_134;1.A_156_135;1.A_157_136;1.A_158_137;1.A_159_138;1.A_172_151;1.A_173_152;1.A_174_153;1.A_175_154;1.A_177_156;1.A_216_195;1.A_224_203;1.A_228_207;1.A_345_324;1.A_346_325;1.A_350_329 14.0 2.15 18.0 1.56 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '117', '116'] ['99.69', '108.21', '28.60', '74.67'] ['43.72', '41.27', '18.57', '34.56'] ['4.48', '1.07', '7.71', '10.94'] ['3.64', '4.28', '1.71', '0.00'] ['139.64', '-39.89', '-38.79', '-154.28'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.02', '0.00'] ['4.44', '4.36', '4.72'] ['1.43', '1.57', '1.43'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'C3,CA3,N3'] ['372', '471', '1899', '3342', '34', '85', '241'] ['113.04', '115.83', '122.95', '111.16', '111.28', '109.76', '113.06'] ['2.23', '1.73', '1.69', '2.72', '1.43', '2.06', '3.08'] ['0.01', '0.11', '0.10', '0.01', '0.53', '0.52', '1.25'] ['-2.58', '2.90', '-3.14', '-2.13', '2.49', '-2.13', '-2.24'] ['107.28', '120.86', '117.65', '105.37', '114.83', '105.38', '106.15'] Pass GSH -1129690 133 5LKD__D__GSH 0.936 0.1 31.25 1.0 20.0 1.0 B 401.0 D 2.0 . True 0.116;0.162;0.078;0.117;0.087;0.096;0.059;0.094;0.068;0.063;0.071;0.089;0.07;0.07;0.072;0.082;0.083;0.068;0.082;0.087;0.073;0.072;0.069;0.096;0.08;0.094;0.101;0.149;0.112;0.074;0.069;0.081;0.075;0.061;0.087;0.078;0.076;0.063;0.066;0.06;0.096;0.091;0.061;0.073;0.084;0.082;0.063;0.072;0.085;0.074;0.069;0.058;0.067;0.063 0.039;1.775;-0.35;0.4;-0.092;-0.329;-0.914;-0.042;-0.482;-0.518;-0.457;0.087;-0.437;-0.485;-0.729;-0.213;-0.287;-0.767;-0.394;-0.594;-0.895;-0.342;-0.512;-0.032;-0.236;0.144;0.261;0.552;0.608;-0.387;-0.653;-0.254;-0.496;-0.713;-0.248;-0.726;-0.388;-0.638;-0.903;-0.995;-0.032;0.062;-0.713;-0.498;-0.127;-0.232;-0.879;-0.729;-0.1;-0.457;-0.504;-0.832;-0.562;-0.616 0.851;0.931;0.957;0.921;0.961;0.926;0.98;0.982;0.986;0.981;0.974;0.969;0.987;0.982;0.961;0.986;0.985;0.971;0.947;0.962;0.965;0.967;0.963;0.971;0.968;0.922;0.853;0.949;0.941;0.978;0.982;0.978;0.985;0.969;0.971;0.965;0.966;0.966;0.959;0.968;0.965;0.969;0.962;0.979;0.957;0.972;0.976;0.983;0.984;0.983;0.982;0.984;0.98;0.985 0.5294117647058824;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6;0.6818181818181818;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;7;7;12;12;8;7;6;7;8;15;6;11;12;8;8;9;9;10;10;5;15;9;13;13;6;12;12;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;12;12;13;12;11;13;7;11 9;7;6;6;11;11;7;6;5;6;7;14;5;10;11;7;7;8;8;9;9;4;14;8;12;12;5;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;11;12;11;10;12;6;10 9;7;6;6;11;11;7;6;5;6;7;14;5;10;11;7;7;8;8;9;9;4;14;8;12;12;5;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;11;12;11;10;12;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LKD_B:GLN.16-.;5LKD_B:VAL.17-.;5LKD_B:SER.18-.;5LKD_B:SER.19-.;5LKD_B:PHE.20-.;5LKD_B:ARG.21-.;5LKD_B:VAL.42-.;5LKD_B:SER.43-.;5LKD_B:ALA.45-.;5LKD_B:CYS.46-.;5LKD_B:PRO.47-.;5LKD_B:TRP.48-.;5LKD_B:ALA.49-.;5LKD_B:HIS.50-.;5LKD_B:ARG.51-.;5LKD_B:THR.52-.;5LKD_B:VAL.70-.;5LKD_B:LEU.74-.;5LKD_B:ASP.75-.;5LKD_B:GLU.76-.;5LKD_B:LYS.77-.;5LKD_B:GLY.78-.;5LKD_B:TRP.79-.;5LKD_B:ILE.141-.;5LKD_B:TYR.145-.;5LKD_B:TYR.152-.;5LKD_B:ALA.154-.;5LKD_B:ARG.155-.;5LKD_B:PHE.156-.;5LKD_B:THR.157-.;5LKD_B:VAL.158-.;5LKD_B:PRO.159-.;5LKD_B:VAL.160-.;5LKD_B:ASN.171-.;5LKD_B:ASN.172-.;5LKD_B:GLU.173-.;5LKD_B:SER.174-.;5LKD_B:SER.175-.;5LKD_B:GLU.176-.;5LKD_B:ILE.177-.;5LKD_B:ILE.178-.;5LKD_B:TYR.216-.;5LKD_B:ASN.220-.;5LKD_B:ASN.221-.;5LKD_B:TYR.224-.;5LKD_B:PHE.228-.;5LKD_B:ARG.289-.;5LKD_B:ARG.296-.;5LKD_B:TYR.301-.;5LKD_B:PHE.305-.;5LKD_B:HIS.345-.;5LKD_B:TYR.346-.;5LKD_B:SER.349-.;5LKD_B:HIS.350-. 21.0 3.0 0.0 0.0 0.0 False False D . 2.0 34.0 20.0 0.0 False 28.53;24.5;28.19;22.62;22.87;26.73;23.79;28.23;29.95;24.25;26.56;27.93;22.99;33.67;30.18;28.99;30.35;50.38;57.15;57.23;34.23;34.23;29.4;32.07;32.07;28.54;28.54;29.1;31.88;40.41;40.41;34.78;36.42;36.42 28.530000686645508;24.5;28.190000534057617;22.6200008392334;22.869998931884766;26.73000144958496;23.790000915527344;28.23000144958496;29.94999885559082;24.25;26.559999465942383;27.93000030517578;22.989999771118164;33.66999816894531;30.18000030517578;28.989999771118164;30.349998474121094;50.380001068115234;57.14999771118164;57.22999954223633;34.22999954223633;34.22999954223633;29.399999618530273;32.06999969482422;32.06999969482422;28.540000915527344;28.540000915527344;29.100000381469727;31.8799991607666;40.40999984741211;40.40999984741211;34.78000259399414;36.42000198364258;36.42000198364258 26.130001068115234;25.020000457763672;23.190000534057617;23.23000144958496;22.829999923706055;24.85999870300293;23.65999984741211;23.864999771118164;26.0;23.1200008392334;23.135000228881836;24.2450008392334;23.780000686645508;21.869999885559082;21.469999313354492;25.020000457763672;25.740001678466797;27.364998817443848;27.3799991607666;29.225000381469727;26.0;28.21000099182129;25.09000015258789;26.075000762939453;24.829999923706055;22.989999771118164;24.100000381469727;22.81999969482422;24.06999969482422;21.90999984741211;21.579999923706055;26.020000457763672;24.469999313354492;26.0 False 34.0 20.0 0.0 0.607672929763794 1.3121440410614014 1.68 0.2003 0.1589 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.56 0.43 11990.0 0.8160653088547147 27.492082641321584 25.51000022888184 1.68 1.68 1.9 5LKD True 0.0413999999999999 False True 5LKD_GSH_D 5lkd 2016-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 1.68 5lkd__1__1.B__1.D 5lkd 1 artifact 28 14 1.B B 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.B B 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.D B 2 5lkd__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 13.95735;55.467499999999994;85.80274999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 14 1.B_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_172_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_173_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_18_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_174_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_79_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.B_48_type:hydrophobic_contacts;1.B_48_type:water_bridges__donortype:Nar__acceptortype:O2__protisdon:True;1.B_48_type:water_bridges__donortype:Nar__acceptortype:O2__protisdon:True;1.B_51_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_155_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_155_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.B B 1 378 Pfam__PF13410,Pfam__PF13409,UniProt__P36156 1.F B 3 1.B_79_63;1.B_172_139;1.B_48_32;1.B_158_125;1.B_51_35;1.B_18_2;1.B_173_140;1.B_174_141;1.B_155_122 1.B_16_0;1.B_17_1;1.B_18_2;1.B_43_27;1.B_45_29;1.B_46_30;1.B_47_31;1.B_48_32;1.B_49_33;1.B_51_35;1.B_74_58;1.B_78_62;1.B_79_63;1.B_155_122;1.B_156_123;1.B_157_124;1.B_158_125;1.B_159_126;1.B_172_139;1.B_173_140;1.B_174_141;1.B_175_142;1.B_177_144;1.B_216_183;1.B_224_191;1.B_345_312;1.B_346_313;1.B_350_317 14.0 1.89 18.0 1.65 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['21.04', '50.57'] ['18.48', '22.58'] ['0.07', '0.23'] ['4.27', '4.03'] ['-46.43', '142.09'] ['O11,C1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['7201', '1901', '10000', '1637'] ['1.22', '1.34', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.18', '3.73', '-2.98', '4.53'] ['1.28', '1.42', '1.17', '1.43'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['31', '639', '7200', '372', '34', '85', '303'] ['110.17', '113.38', '124.09', '113.04', '111.28', '109.76', '112.74'] ['2.62', '3.41', '2.27', '2.23', '1.43', '2.06', '3.47'] ['1.77', '0.15', '0.02', '0.86', '1.45', '0.82', '0.41'] ['-2.85', '2.19', '-2.29', '-2.96', '3.13', '-2.78', '2.41'] ['102.70', '120.84', '118.88', '106.43', '115.75', '104.04', '121.12'] Pass GSH -1133917 350 3WYW__C__GSH__B 0.938 0.11 21.05 1.0 40.0 1.0 A 301.0 C 2.0 . B False 0.061;0.063;0.096;0.086;0.086;0.123;0.113;0.067;0.082;0.082;0.076;0.155;0.126;0.171;0.111;0.095;0.111;0.093;0.092;0.063;0.074;0.082;0.076;0.091;0.094;0.111;0.107;0.11;0.092;0.085;0.095;0.094;0.124;0.066;0.069;0.109;0.17;0.092;0.143;0.095;0.137;0.123;0.083;0.068 -0.751;-0.696;0.052;-0.068;-0.196;0.757;0.396;-0.401;-0.338;-0.313;-0.343;1.51;0.56;1.929;0.58;-0.105;0.356;-0.347;-0.075;-0.677;-0.522;-0.234;-0.343;-0.165;-0.123;-0.24;0.208;-0.097;0.059;-0.326;-0.019;-0.193;0.603;-0.615;-0.749;0.55;2.232;0.048;1.472;0.132;0.882;0.654;-0.191;-0.625 0.958;0.956;0.956;0.948;0.934;0.974;0.976;0.973;0.961;0.95;0.949;0.916;0.873;0.841;0.916;0.928;0.901;0.923;0.949;0.964;0.969;0.958;0.966;0.952;0.942;0.962;0.985;0.979;0.96;0.964;0.981;0.975;0.969;0.965;0.962;0.933;0.85;0.919;0.967;0.961;0.975;0.979;0.967;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.94;16.25;20.88;21.44;20.25;18.09;22.72;22.13;25.06;22.67;26.45;25.83;21.69;20.8;23.48;18.74;18.29;21.48;22.21;18.79;23.03;21.26;25.02;26.16;20.75;20.22;21.4;18.26;25.75;29.19;27.69;17.43;16.43;17.28;20.03;17.34;17.09;16.91;16.48;17.26;17.33;15.36;17.68;16.05;15.95;16.11;17.12;16.65;14.21;14.03;18.28;19.53;18.36;15.21;16.59;14.21;15.92;15.51;18.83;15.52;14.56;13.39;14.55;17.23;18.79;17.12;17.89;15.31;13.51;14.1;15.71;14.01;15.84;16.17;24.33;25.05;26.21;28.9;19.94;22.38;23.22;33.22;35.95;38.23;34.41;38.86;33.78;37.37;31.93;26.01;26.8;32.34;26.48;28.42;23.65;27.74;28.09;25.75;30.69;28.45;30.71;29.37;32.12;27.85;31.18;31.95;33.86;23.89;25.5;30.01;28.88;25.25;27.64;27.52;28.23;27.94;25.96;24.75;19.83;20.28;21.82;22.09;19.15;24.74;23.97;20.11;24.16;23.59;25.03;25.58;27.76;37.49;32.79;21.6;18.87;22.52;23.02;20.96;20.82;17.94;22.25;22.85;25.68;25.48;24.62;22.96;28.4;30.98;27.94;35.65;31.01;33.13;19.51;17.19;15.57;18.72;20.21;21.73;20.97;25.85;17.57;17.3;14.98;16.78;18.14;19.42;15.44;15.74;16.21;19.82;20.38;15.13;18.27;14.28;16.38;16.86;17.86;18.72;18.47;20.74;19.26;18.38;16.99;15.93;18.18;17.54;21.92;18.48;18.58;16.0;16.3;17.16;22.6;17.61;18.68;20.49;18.33;16.26;14.1;12.63;13.41;14.15;15.55;14.93;16.74;17.48;12.96;12.98;14.29;12.72;13.89;13.62;13.37;12.82;14.83;15.79;14.51;12.24;12.62;11.74;14.63;15.26;14.33;11.81;13.25;13.27;14.24;14.75;13.21;14.99;17.0;15.87;16.93;17.39;17.89;15.85;15.07;14.91;15.54;15.31;12.6;12.92;14.41;14.32;11.12;11.95;12.1;12.99;10.87;14.39;15.51;13.1;12.92;11.08;12.53;14.57;13.66;14.78;19.4;18.93;13.88;14.99;15.25;15.68;13.91;15.41;16.41;18.46;21.42;23.02;22.39;35.09;13.72;15.07;16.47;16.76;17.28;15.45;17.54;20.7;25.74;22.99;25.86;29.19;34.65;28.68;32.28;35.42;35.84;40.58;41.66;40.56;51.28;40.26;44.81;48.04;50.58;41.72;41.48;42.37;43.29;47.75;45.98;49.89;22.91;22.86;25.83;28.39;23.28;27.53;22.31;31.07;26.79;35.23;29.33;12.82;11.49;13.3;12.02;10.69;11.66;14.25;16.76;13.68;17.25;15.38;22.9;11.94;13.3;12.86;13.98;12.96;13.83;17.14;13.88;15.91;13.95;16.88;11.59;12.44;13.61;14.72;13.03;18.11;20.23;19.06;13.54;13.2;15.77;17.34;13.16;13.67;13.6;16.16;14.16;15.96;16.51;14.94;16.55;14.36;16.77;18.04;18.9;21.78;18.9;23.94;26.5;24.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;8;5;7;6;8;7;9;8;8;9;11;9;12;9;8;10;11;9;8;8;8;9;9;10;7;12;6;9;9;9;9;13;10;13;12;12;13;12;9;5;8;12 12;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;8;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11;12;11;8;4;7;11 12;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;8;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11;12;11;8;4;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WYW_A:TYR.6-.;3WYW_A:TYR.7-.;3WYW_A:VAL.8-.;3WYW_A:GLY.10-.;3WYW_A:SER.11-.;3WYW_A:ALA.12-.;3WYW_A:PRO.13-.;3WYW_A:CYS.14-.;3WYW_A:ASN.16-.;3WYW_A:VAL.17-.;3WYW_A:THR.33-.;3WYW_A:LEU.35-.;3WYW_A:HIS.40-.;3WYW_A:LEU.41-.;3WYW_A:PHE.45-.;3WYW_A:ASN.49-.;3WYW_A:PRO.50-.;3WYW_A:GLN.51-.;3WYW_A:HIS.52-.;3WYW_A:ASN.53-.;3WYW_A:VAL.54-.;3WYW_A:PRO.55-.;3WYW_A:THR.56-.;3WYW_A:LEU.64-.;3WYW_A:ASN.65-.;3WYW_A:GLU.66-.;3WYW_A:SER.67-.;3WYW_A:ARG.68-.;3WYW_A:ALA.69-.;3WYW_A:ILE.70-.;3WYW_A:MET.71-.;3WYW_A:ASP.102-.;3WYW_A:MET.103-.;3WYW_A:TYR.107-.;3WYW_A:GLN.108-.;3WYW_A:TYR.115-.;3WYW_A:PHE.119-.;3WYW_A:PHE.206-.;3WYW_B:TYR.100-.;3WYW_B:PHE.101-.;3WYW_B:MET.103-.;3WYW_B:GLY.104-.;3WYW_B:THR.105-.;3WYW_B:PHE.138-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 16.61;17.44;17.51;15.89;16.59;18.53;19.23;20.48;19.1;19.72;21.94;20.01;19.39;22.31;24.78;22.26;22.29;24.52;24.03;23.0 16.100000381469727;17.420000076293945;17.68000030517578;15.90999984741211;16.299999237060547;18.440000534057617;19.149999618530273;20.399999618530273;19.40999984741211;19.959999084472656;23.100000381469727;20.079999923706055;20.14000129699707;23.21000099182129;29.290000915527344;24.15999984741211;24.510000228881836;29.260000228881836;25.649999618530273;29.14000129699707 16.27999973297119;16.950000762939453;16.649999618530273;16.260000228881836;16.760001182556152;17.610000610351562;18.27500057220459;18.59000015258789;19.744999885559082;19.40999984741211;19.959999084472656;23.020000457763672;22.739999771118164;19.744999885559082;19.40999984741211;24.079999923706055;25.799999237060547;25.664999961853027;26.489999771118164;24.510000228881836 True 20.0 20.0 0.0 0.2526204586029053 1.2313382625579834 1.7 0.22 0.17 5.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.51 1.41 3795.0 1.5499224378516303 23.770338633443515 20.90999984741211 1.7 1.7 ? 3WYW True 0.0499999999999999 False True 3WYW_GSH_C 3wyw 2014-09-09 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.7 3wyw__1__1.A__1.C 3wyw 1 artifact 24 12 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.C A 2 3wyw__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 5.25125;10.0556;22.981899999999992 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 12 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.I A 4 1.A_53_51;1.A_66_64;1.A_68_66;1.A_67_65;1.A_52_50;1.A_54_52 1.A_8_6;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_35_33;1.A_40_38;1.A_41_39;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_103_101;1.A_107_105;1.A_115_113;1.B_100_99;1.B_104_103;1.B_105_104 15.0 0.78 12.0 1.07 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['98.00'] ['15.59'] ['5.26'] ['2.56'] ['-164.87'] ['CB2,CA2,N2', 'C3,CA3,N3'] ['34', '54'] ['111.28', '110.43'] ['1.43', '1.93'] ['0.65', '0.11'] ['-2.13', '2.26'] ['108.24', '114.79'] ['O32'] ['2.09'] ['0.52'] ['18'] Pass GSH -1133918 351 3WYW__C__GSH__A 0.938 0.11 21.05 1.0 40.0 1.0 A 301.0 C 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;8;5;7;6;8;7;9;8;8;9;11;9;12;9;8;10;11;9;8;8;8;9;9;10;7;12;6;9;9;9;9;13;10;13;12;12;13;12;9;5;8;12 12;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;8;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11;12;11;8;4;7;11 12;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;8;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11;12;11;8;4;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WYW_A:TYR.6-.;3WYW_A:TYR.7-.;3WYW_A:VAL.8-.;3WYW_A:GLY.10-.;3WYW_A:SER.11-.;3WYW_A:ALA.12-.;3WYW_A:PRO.13-.;3WYW_A:CYS.14-.;3WYW_A:ASN.16-.;3WYW_A:VAL.17-.;3WYW_A:THR.33-.;3WYW_A:LEU.35-.;3WYW_A:HIS.40-.;3WYW_A:LEU.41-.;3WYW_A:PHE.45-.;3WYW_A:ASN.49-.;3WYW_A:PRO.50-.;3WYW_A:GLN.51-.;3WYW_A:HIS.52-.;3WYW_A:ASN.53-.;3WYW_A:VAL.54-.;3WYW_A:PRO.55-.;3WYW_A:THR.56-.;3WYW_A:LEU.64-.;3WYW_A:ASN.65-.;3WYW_A:GLU.66-.;3WYW_A:SER.67-.;3WYW_A:ARG.68-.;3WYW_A:ALA.69-.;3WYW_A:ILE.70-.;3WYW_A:MET.71-.;3WYW_A:ASP.102-.;3WYW_A:MET.103-.;3WYW_A:TYR.107-.;3WYW_A:GLN.108-.;3WYW_A:TYR.115-.;3WYW_A:PHE.119-.;3WYW_A:PHE.206-.;3WYW_B:TYR.100-.;3WYW_B:PHE.101-.;3WYW_B:MET.103-.;3WYW_B:GLY.104-.;3WYW_B:THR.105-.;3WYW_B:PHE.138-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 16.1;17.42;17.68;15.91;16.3;18.44;19.15;20.4;19.41;19.96;23.1;20.08;20.14;23.21;29.29;24.16;24.51;29.26;25.65;29.14 16.100000381469727;17.420000076293945;17.68000030517578;15.90999984741211;16.299999237060547;18.440000534057617;19.149999618530273;20.399999618530273;19.40999984741211;19.959999084472656;23.100000381469727;20.079999923706055;20.14000129699707;23.21000099182129;29.290000915527344;24.15999984741211;24.510000228881836;29.260000228881836;25.649999618530273;29.14000129699707 16.27999973297119;16.950000762939453;16.649999618530273;16.260000228881836;16.760001182556152;17.610000610351562;18.27500057220459;18.59000015258789;19.744999885559082;19.40999984741211;19.959999084472656;23.020000457763672;22.739999771118164;19.744999885559082;19.40999984741211;24.079999923706055;25.799999237060547;25.664999961853027;26.489999771118164;24.510000228881836 False 20.0 20.0 0.0 0.2464931011199951 1.2313382625579834 1.7 0.22 0.17 5.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.51 1.41 3795.0 1.5499224378516303 23.770338633443515 20.90999984741211 1.7 1.7 ? 3WYW True 0.0499999999999999 False True 3WYW_GSH_C 3wyw 2014-09-09 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.7 3wyw__1__1.A__1.C 3wyw 1 artifact 24 12 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.C A 2 3wyw__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 5.25125;10.0556;22.981899999999992 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 12 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.I A 4 1.A_53_51;1.A_66_64;1.A_68_66;1.A_67_65;1.A_52_50;1.A_54_52 1.A_8_6;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_35_33;1.A_40_38;1.A_41_39;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_103_101;1.A_107_105;1.A_115_113;1.B_100_99;1.B_104_103;1.B_105_104 15.0 0.86 12.0 1.07 15.0 ['CD1,N2'] ['1901'] ['1.34'] ['0.02'] ['0.00'] ['2.18'] ['1.38'] ['OE1,CD1,CG1'] ['2669'] ['122.02'] ['1.83'] ['0.01'] ['-2.00'] ['118.35'] Pass GSH -1133921 354 3WYW__F__GSH 0.975 0.06 18.04 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.12;0.136;0.096;0.124;0.107;0.088;0.068;0.057;0.069;0.087;0.074;0.083;0.089;0.061;0.093;0.095;0.073;0.07;0.058;0.071;0.065;0.071;0.075;0.071;0.06;0.069;0.068;0.07;0.08;0.091;0.095;0.084;0.142;0.096;0.091;0.09;0.095;0.137;0.103;0.089;0.088;0.116;0.078 0.106;1.282;0.16;0.603;0.342;-0.083;-0.625;-0.859;-0.653;-0.049;-0.427;-0.144;-0.091;-0.576;-0.141;0.026;-0.409;-0.715;-0.709;-0.688;-0.709;-0.534;-0.376;-0.715;-0.672;-0.653;-0.518;-0.474;-0.453;-0.177;-0.476;-0.235;0.436;0.149;-0.166;-0.127;-0.176;0.882;0.388;-0.414;-0.019;0.72;-0.345 0.938;0.968;0.97;0.969;0.965;0.976;0.968;0.971;0.966;0.915;0.963;0.984;0.982;0.988;0.977;0.975;0.944;0.964;0.964;0.958;0.96;0.963;0.941;0.968;0.972;0.98;0.981;0.985;0.957;0.953;0.983;0.985;0.98;0.971;0.956;0.984;0.961;0.975;0.959;0.979;0.931;0.957;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.77;13.96;14.67;12.23;16.79;19.24;21.66;31.11;22.05;13.04;12.9;12.45;12.23;13.53;12.7;16.22;15.93;16.66;17.93;18.74;22.67;11.09;12.29;10.45;13.38;11.81;11.98;12.54;12.97;12.67;13.88;12.71;12.92;11.08;12.53;14.57;13.66;14.78;19.4;18.93;11.43;14.0;15.11;13.45;14.13;13.25;14.81;13.6;15.09;15.7;16.81;16.59;13.54;13.75;16.26;16.05;15.71;15.82;17.74;16.57;16.49;19.14;16.67;15.64;19.2;15.15;16.22;16.12;16.45;18.61;16.78;18.98;20.0;22.73;16.49;16.27;18.6;19.55;23.94;23.39;22.93;16.44;19.35;18.76;18.62;16.37;17.61;14.59;15.49;17.79;18.82;12.85;11.6;12.52;13.53;13.82;12.36;14.37;14.69;12.95;14.98;17.37;14.04;14.09;13.64;12.98;12.77;15.4;16.79;12.49;12.68;13.65;13.91;14.26;14.13;15.42;15.13;13.0;13.84;15.49;15.95;12.14;13.58;16.21;19.23;19.15;22.13;20.64;17.75;19.76;22.78;23.78;23.41;23.16;24.79;23.42;19.71;24.68;21.77;21.09;21.37;18.97;18.1;21.38;17.61;18.55;19.47;19.28;20.15;18.78;18.83;24.09;22.06;19.6;22.36;22.43;23.75;21.47;18.73;19.14;19.68;17.52;17.94;19.25;17.75;20.38;16.28;18.79;17.67;17.23;16.76;17.44;19.03;18.57;18.78;17.82;19.01;18.33;19.49;21.79;19.77;28.21;22.63;16.31;15.98;15.2;14.96;16.82;15.1;17.23;21.26;19.12;16.19;17.6;17.24;18.51;17.77;18.63;19.6;21.25;22.6;22.54;15.41;15.84;15.68;16.97;17.35;19.75;16.94;13.71;15.79;14.53;14.01;15.63;16.98;14.66;13.14;12.75;13.54;15.27;15.7;17.36;13.8;17.61;17.39;14.62;16.58;17.75;17.71;17.06;20.03;14.81;14.5;17.2;21.17;17.49;20.22;21.01;20.88;19.03;12.05;11.85;12.49;12.03;13.57;14.1;12.66;16.87;12.72;12.63;11.99;11.72;11.27;13.75;12.84;13.48;14.62;15.52;13.68;12.97;12.97;12.38;13.38;15.71;18.78;11.77;12.71;13.19;14.03;13.38;12.76;12.6;13.99;13.48;11.63;13.9;12.1;14.72;14.47;13.42;17.16;14.18;13.03;12.02;14.59;10.74;12.24;12.82;13.29;12.94;13.28;18.07;17.82;15.0;11.59;12.44;13.61;14.72;13.03;18.11;20.23;19.06;13.25;13.22;15.97;14.68;12.29;15.25;16.34;18.44;18.47;25.46;21.78;23.61;12.86;14.43;14.55;13.64;16.77;17.2;19.81;20.59;25.19;17.95;18.66;22.23;20.78;22.54;25.2;26.16;28.04;29.85;26.31;29.54;32.37;23.75;24.21;25.82;27.53;24.47;31.39;36.45;36.89;35.98;32.36;34.62;20.0;21.32;20.17;23.27;18.7;21.5;24.6;22.09;26.11;22.64;23.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;12;9;5;8;12;13;8;5;7;6;8;7;9;8;8;9;11;9;12;9;8;10;11;8;8;8;9;9;10;7;12;6;9;9;9;9;13;10;13;12;12 9;12;11;8;4;7;11;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11 9;12;11;8;4;7;11;12;7;4;6;5;7;6;8;7;7;8;10;8;11;8;7;9;10;7;7;7;8;8;9;6;11;5;8;8;8;8;12;9;12;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WYW_A:GLN.97-.;3WYW_A:TYR.100-.;3WYW_A:PHE.101-.;3WYW_A:MET.103-.;3WYW_A:GLY.104-.;3WYW_A:THR.105-.;3WYW_A:PHE.138-.;3WYW_B:TYR.6-.;3WYW_B:VAL.8-.;3WYW_B:GLY.10-.;3WYW_B:SER.11-.;3WYW_B:ALA.12-.;3WYW_B:PRO.13-.;3WYW_B:CYS.14-.;3WYW_B:ASN.16-.;3WYW_B:VAL.17-.;3WYW_B:THR.33-.;3WYW_B:LEU.35-.;3WYW_B:HIS.40-.;3WYW_B:LEU.41-.;3WYW_B:PHE.45-.;3WYW_B:ASN.49-.;3WYW_B:PRO.50-.;3WYW_B:GLN.51-.;3WYW_B:HIS.52-.;3WYW_B:VAL.54-.;3WYW_B:PRO.55-.;3WYW_B:THR.56-.;3WYW_B:LEU.64-.;3WYW_B:ASN.65-.;3WYW_B:GLU.66-.;3WYW_B:SER.67-.;3WYW_B:ARG.68-.;3WYW_B:ALA.69-.;3WYW_B:ILE.70-.;3WYW_B:MET.71-.;3WYW_B:ASP.102-.;3WYW_B:MET.103-.;3WYW_B:TYR.107-.;3WYW_B:GLN.108-.;3WYW_B:TYR.115-.;3WYW_B:PHE.119-.;3WYW_B:PHE.206-. 0.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 14.39;14.17;15.64;15.13;14.63;14.39;15.1;16.99;21.23;16.51;17.01;16.97;17.08;18.24;23.47;19.21;22.04;22.65;21.26;24.62 14.390000343322754;14.170000076293945;15.640000343322754;15.130000114440918;14.630000114440918;14.390000343322754;15.100000381469727;16.989999771118164;21.23000144958496;16.510000228881836;17.010000228881836;16.969999313354492;17.079999923706055;18.240001678466797;23.469999313354492;19.21000099182129;22.040000915527344;22.649999618530273;21.260000228881836;24.6200008392334 15.095000267028809;15.400000095367432;15.039999961853027;14.690000534057617;14.765000343322754;15.84000015258789;16.80500030517578;16.90499973297119;16.979999542236328;16.969999313354492;17.349998474121094;17.610000610351562;17.75;17.349998474121094;17.349998474121094;18.01500129699707;18.829999923706055;18.510000228881836;18.829999923706055;18.17000102996826 False 20.0 20.0 0.0 0.2596189975738525 1.2313382625579834 1.7 0.22 0.17 5.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.51 1.41 3795.0 1.5499224378516303 23.770338633443515 20.90999984741211 1.7 1.7 ? 3WYW True 0.0499999999999999 False True 3WYW_GSH_F 3wyw 2014-09-09 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.7 3wyw__1__1.B__1.F 3wyw 1 artifact 24 13 1.B B 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.F B 2 3wyw__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 8.86605;-7.569249999999999;8.628150000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 13 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_68_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.B_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_52_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.A;1.B A;B 1;1 216;216 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q8N0B3 1.J B 4 1.B_68_67;1.B_66_65;1.B_53_52;1.B_52_51;1.B_67_66;1.B_54_53 1.A_100_98;1.A_104_102;1.A_105_103;1.B_8_7;1.B_11_10;1.B_12_11;1.B_13_12;1.B_14_13;1.B_16_15;1.B_35_34;1.B_40_39;1.B_41_40;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_103_102;1.B_107_106;1.B_115_114 15.0 1.04 12.0 1.36 15.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.01'] ['-2.65'] ['1.50'] ['CA3,N3,C2', 'C3,CA3,N3'] ['302', '54'] ['122.34', '110.43'] ['1.44', '1.93'] ['0.02', '0.28'] ['-2.15', '2.61'] ['119.25', '115.45'] Pass GSH -1144314 112 6GCB__C__GSH 0.976 0.103 13.63 1.0 20.0 1.0 A 401.0 C 2.0 . True 0.57;0.249;0.24;0.171;0.1;0.101;0.086;0.077;0.101;0.091;0.081;0.086;0.086;0.069;0.09;0.081;0.093;0.087;0.094;0.083;0.179;0.084;0.089;0.097;0.203;0.109;0.193;0.192;0.224;0.118;0.101;0.077;0.082;0.073;0.082;0.087;0.089;0.088;0.089;0.083;0.085;0.083;0.095;0.082;0.104;0.076;0.138;0.092;0.071;0.097;0.09;0.083;0.09;0.087;0.09;0.072 6.883;3.595;2.765;1.722;0.272;-0.246;-0.209;-0.279;0.333;-0.1;0.009;-0.152;-0.003;-0.459;-0.039;-0.579;0.026;-0.183;0.104;-0.254;1.549;-0.107;0.087;0.078;1.451;0.55;2.827;2.002;1.8;0.776;0.2;-0.444;-0.234;-0.548;-0.338;-0.248;-0.564;-0.158;-0.138;-0.652;-0.326;-0.38;0.171;-0.338;0.055;-0.344;1.336;-0.396;-0.601;-0.313;0.035;-0.204;-0.193;-0.177;0.035;-0.698 0.421;0.939;0.947;0.946;0.962;0.972;0.981;0.983;0.972;0.982;0.99;0.984;0.976;0.991;0.984;0.981;0.98;0.978;0.964;0.977;0.955;0.979;0.971;0.974;0.948;0.969;0.964;0.956;0.936;0.951;0.973;0.983;0.983;0.986;0.981;0.98;0.984;0.974;0.98;0.981;0.975;0.982;0.974;0.981;0.976;0.975;0.939;0.984;0.985;0.98;0.982;0.984;0.976;0.959;0.977;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;7;8;12;12;8;6;13;7;7;8;15;6;8;12;8;8;12;7;11;5;15;8;12;13;13;5;12;12;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;12;8;12;13;12;9;7;13;10 9;5;6;7;11;11;7;5;12;6;6;7;14;5;7;11;7;7;11;6;10;4;14;7;11;12;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;7;11;12;11;8;6;12;9 9;5;6;7;11;11;7;5;12;6;6;7;14;5;7;11;7;7;11;6;10;4;14;7;11;12;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;7;11;12;11;8;6;12;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GCB_A:LYS.27-.;6GCB_A:ALA.28-.;6GCB_A:SER.29-.;6GCB_A:THR.30-.;6GCB_A:PHE.31-.;6GCB_A:ARG.32-.;6GCB_A:VAL.52-.;6GCB_A:ALA.53-.;6GCB_A:TYR.54-.;6GCB_A:SER.55-.;6GCB_A:CYS.56-.;6GCB_A:PRO.57-.;6GCB_A:TRP.58-.;6GCB_A:ALA.59-.;6GCB_A:THR.60-.;6GCB_A:ARG.61-.;6GCB_A:THR.62-.;6GCB_A:VAL.80-.;6GCB_A:PHE.84-.;6GCB_A:SER.85-.;6GCB_A:HIS.87-.;6GCB_A:GLY.88-.;6GCB_A:TRP.89-.;6GCB_A:VAL.111-.;6GCB_A:ARG.112-.;6GCB_A:TYR.115-.;6GCB_A:TYR.122-.;6GCB_A:GLY.124-.;6GCB_A:ARG.125-.;6GCB_A:PHE.126-.;6GCB_A:THR.127-.;6GCB_A:VAL.128-.;6GCB_A:PRO.129-.;6GCB_A:VAL.130-.;6GCB_A:ASN.141-.;6GCB_A:ASN.142-.;6GCB_A:GLU.143-.;6GCB_A:SER.144-.;6GCB_A:SER.145-.;6GCB_A:GLU.146-.;6GCB_A:ILE.147-.;6GCB_A:ILE.148-.;6GCB_A:TYR.185-.;6GCB_A:ASN.189-.;6GCB_A:ASN.190-.;6GCB_A:TYR.193-.;6GCB_A:PHE.197-.;6GCB_A:ARG.239-.;6GCB_A:VAL.242-.;6GCB_A:ARG.246-.;6GCB_A:TYR.251-.;6GCB_A:PHE.255-.;6GCB_A:ILE.292-.;6GCB_A:SER.295-.;6GCB_A:TYR.296-.;6GCB_A:GLN.299-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 14.3;13.93;12.76;11.46;12.9;11.82;11.35;14.45;14.69;9.99;8.68;13.36;11.1;10.66;17.74;10.73;13.28;19.64;19.81;19.97;17.16;17.16;16.72;14.18;14.18;13.63;13.63;11.98;10.42;12.8;12.8;21.29;12.87;15.94;15.94 14.300000190734863;13.929999351501465;12.760000228881836;11.460000038146973;12.899999618530273;11.820000648498535;11.350000381469727;14.449999809265137;14.690000534057617;9.989999771118164;8.680000305175781;13.360000610351562;11.100000381469727;10.660000801086426;17.740001678466797;10.729999542236328;13.279999732971191;19.64000129699707;19.809999465942383;19.969999313354492;17.15999984741211;17.15999984741211;16.720001220703125;14.180000305175781;14.180000305175781;13.630000114440918;13.630000114440918;11.979999542236328;10.420000076293945;12.800000190734863;12.800000190734863;21.290000915527344;12.869999885559082;15.9399995803833;15.9399995803833 13.579999923706055;12.429999351501465;12.09000015258789;12.100000381469727;11.720000267028809;12.71000051498413;12.399999618530273;12.50499963760376;13.554999828338623;12.539999961853027;12.904999732971191;13.524999618530273;13.274999618530273;12.8100004196167;12.350000381469727;14.180000305175781;14.269999504089355;15.039999961853027;16.280000686645508;16.125;13.120000839233398;14.240000247955322;12.539999961853027;12.800000190734863;13.620000839233398;12.09000015258789;12.429999351501465;12.180000305175781;13.184999942779541;12.394999980926514;13.050000190734863;12.180000305175781;14.570000171661377;14.180000305175781;14.359999656677246 False 35.0 20.0 0.0 0.9698786735534668 1.937946081161499 1.79 0.19 0.16 0.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.1 2.74 9981.0 0.7081350863127538 16.21514096910803 13.880000114440918 1.795 1.795 ? 6GCB True 0.03 False True 6GCB_GSH_C 6gcb 2018-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.795 6gcb__1__1.A__1.C 6gcb 1 artifact 29 15 1.A A 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.A A 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.C A 2 6gcb__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 18.973799999999997;28.5277;31.6744 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 29 15 1.A_143_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_142_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_144_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_144_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_89_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_58_type:hydrophobic_contacts;1.A_58_type:water_bridges__donortype:Nar__acceptortype:O2__protisdon:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_29_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_126_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A A 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.A A 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.E A 3 1.A_126_99;1.A_61_34;1.A_29_2;1.A_89_62;1.A_144_117;1.A_125_98;1.A_143_116;1.A_58_31;1.A_128_101;1.A_142_115 1.A_27_0;1.A_28_1;1.A_29_2;1.A_53_26;1.A_55_28;1.A_56_29;1.A_57_30;1.A_58_31;1.A_59_32;1.A_61_34;1.A_84_57;1.A_88_61;1.A_89_62;1.A_111_84;1.A_125_98;1.A_126_99;1.A_127_100;1.A_128_101;1.A_129_102;1.A_142_115;1.A_143_116;1.A_144_117;1.A_145_118;1.A_147_120;1.A_185_158;1.A_193_166;1.A_246_219;1.A_251_224;1.A_296_269 15.0 2.12 12.0 1.36 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.69'] ['14.99'] ['3.27'] ['3.74'] ['136.18'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['4.70', '-2.71', '4.18'] ['1.44', '1.50', '1.42'] ['CB1,CG1,CD1', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '34', '302'] ['113.04', '114.19', '122.34'] ['2.23', '1.12', '1.44'] ['0.13', '0.51', '0.10'] ['-2.23', '-2.31', '-2.25'] ['108.06', '111.60', '119.09'] ['SG2'] ['2.96'] ['0.51'] ['3'] Pass GSH -1144315 113 6GCB__D__GSH 0.978 0.086 13.76 1.0 20.0 1.0 B 401.0 D 2.0 . True 0.258;0.278;0.16;0.109;0.126;0.119;0.129;0.086;0.091;0.089;0.098;0.12;0.093;0.103;0.101;0.08;0.099;0.098;0.115;0.082;0.083;0.165;0.095;0.155;0.179;0.166;0.1;0.086;0.096;0.097;0.09;0.083;0.092;0.126;0.086;0.096;0.096;0.077;0.082;0.104;0.08;0.113;0.085;0.088;0.092;0.102;0.108;0.097;0.091;0.103;0.092;0.088;0.088 3.112;4.048;0.735;0.392;0.824;0.821;0.631;0.155;-0.051;0.087;0.194;0.613;-0.379;0.243;0.183;-0.289;0.054;0.037;0.498;-0.123;-0.287;0.819;0.171;1.797;1.748;0.835;0.272;-0.126;0.052;0.071;-0.104;-0.32;-0.159;-0.019;-0.196;-0.004;-0.461;-0.54;-0.406;0.415;-0.373;0.216;-0.1;-0.064;-0.396;0.209;-0.13;0.225;0.02;0.155;-0.081;-0.019;-0.43 0.861;0.919;0.962;0.979;0.976;0.983;0.977;0.992;0.984;0.959;0.984;0.977;0.975;0.978;0.979;0.977;0.959;0.954;0.962;0.975;0.973;0.94;0.965;0.919;0.913;0.945;0.953;0.976;0.982;0.974;0.983;0.977;0.978;0.973;0.984;0.977;0.982;0.981;0.978;0.979;0.992;0.964;0.977;0.959;0.977;0.979;0.984;0.986;0.978;0.984;0.971;0.984;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.37;36.31;38.31;36.21;35.34;23.44;43.57;42.4;42.4;28.13;32.58;40.26;29.43;33.84;36.98;46.22;50.87;39.1;48.31;44.38;55.47;61.04;61.04;61.04;17.64;17.57;17.14;21.75;20.68;26.51;21.88;31.92;30.91;30.12;25.27;21.16;21.08;24.81;24.81;31.81;31.81;26.26;26.26;38.31;36.14;36.14;30.33;30.33;11.31;10.27;10.93;10.46;11.6;10.24;16.02;13.58;12.33;13.92;12.29;12.29;12.29;19.23;19.23;19.23;10.09;7.3;8.62;8.93;9.45;12.11;8.76;11.34;11.34;11.34;9.03;9.94;8.57;8.32;9.48;9.63;11.43;11.58;11.57;12.54;15.03;16.77;10.84;11.93;11.38;11.38;13.71;13.89;13.89;15.05;20.12;8.54;9.53;9.51;10.49;11.03;13.93;10.25;11.44;13.23;13.23;16.72;7.17;7.99;8.82;9.46;6.95;12.48;8.6;9.59;8.34;8.34;14.98;9.17;8.32;6.45;9.12;8.06;9.64;10.89;9.98;9.67;9.67;11.57;11.57;13.07;13.07;9.67;8.64;11.92;11.66;10.77;9.12;10.43;10.22;11.14;11.32;9.92;13.42;12.32;12.69;11.61;10.37;12.92;12.92;12.51;13.37;11.91;16.11;14.79;15.22;10.37;9.6;11.49;8.57;11.65;12.44;11.52;13.98;13.98;13.98;8.14;7.12;10.48;8.91;8.29;12.13;9.84;9.77;8.55;9.95;14.55;11.81;11.81;11.81;10.36;7.81;9.32;11.03;9.47;9.1;10.81;12.43;11.33;8.9;8.61;12.43;9.38;11.37;11.37;10.93;10.93;12.97;12.97;14.92;10.68;10.68;10.33;10.33;10.23;9.91;10.27;10.97;9.9;9.95;10.67;12.27;11.89;11.88;11.94;12.8;12.8;12.8;8.99;9.1;11.14;9.49;11.99;13.78;9.54;10.79;10.92;14.39;16.54;16.54;16.54;11.44;11.44;11.44;9.99;9.44;11.54;14.57;14.97;10.97;15.77;16.49;12.99;16.08;14.99;11.99;11.33;17.96;17.96;18.93;19.79;15.59;19.29;17.99;14.79;19.21;14.4;14.63;17.4;16.47;17.74;23.06;20.88;20.88;19.76;14.88;13.68;14.07;15.4;16.53;16.14;17.73;22.14;18.18;17.69;17.86;16.41;19.84;19.84;26.57;21.81;21.22;14.9;14.68;11.05;11.98;17.88;17.62;17.62;10.62;9.05;12.3;10.62;9.66;9.0;11.88;10.78;10.31;11.88;8.21;14.22;11.12;11.58;12.75;10.86;11.59;11.59;14.25;12.38;9.85;17.06;13.35;13.9;10.74;12.55;13.35;12.26;7.6;12.57;9.81;12.89;15.06;9.12;15.08;15.08;15.08;11.77;11.77;11.77;10.96;12.27;12.28;14.29;17.09;18.35;28.16;39.92;49.71;43.63;37.23;13.15;14.72;20.51;20.51;22.02;22.02;33.79;33.79;47.91;52.36;52.36;44.68;44.68;12.61;11.72;14.47;15.1;13.71;12.3;14.28;12.11;12.88;11.79;10.62;12.08;15.14;14.06;16.46;16.46;17.13;14.53;15.46;14.14;14.5;26.27;27.14;23.1;30.5;24.53;22.78;19.16;22.65;21.92;23.03;20.72;23.37;31.52;32.57;29.43;29.43;22.99;27.18;26.3;27.63;28.04;27.83;24.97;19.78;24.04;33.4;29.96;29.96;23.39;19.64;14.11;15.82;24.19;25.94;31.57;42.79;53.55;52.86;53.68;28.07;23.56;29.03;29.03;31.13;31.13;37.88;37.88;51.35;63.43;63.43;64.42;64.42;13.54;15.22;12.7;13.7;14.12;14.52;15.39;17.55;16.7;22.0;20.32;16.24;18.26;16.94;16.94;18.47;21.07;20.04;26.4;24.38;12.15;11.65;10.88;10.83;10.76;12.31;11.94;14.58;13.98;12.91;14.77;14.32;14.32;14.32;10.93;9.73;9.83;8.39;8.03;11.1;10.3;13.12;11.68;9.63;13.32;13.32;13.32;12.35;12.35;12.35;9.33;7.12;10.26;10.63;7.6;8.69;7.53;8.55;9.12;9.12;10.43;10.43;9.04;9.04;11.21;10.48;7.94;10.63;8.71;12.93;11.44;13.45;12.57;10.45;15.52;15.52;15.52;13.73;13.73;13.73;9.1;9.41;11.62;11.79;10.34;13.93;12.5;15.05;10.92;11.29;12.4;12.4;18.06;18.06;10.35;9.23;9.75;12.17;12.12;12.98;13.6;11.86;12.42;11.07;14.54;14.54;14.24;14.24;12.43;12.63;10.08;8.38;16.16;18.05;13.96;12.95;13.84;14.92;15.16;19.39;19.39;21.66;21.66;8.59;7.14;9.9;7.94;10.4;11.34;10.31;8.56;12.48;12.48;13.61;11.17;10.95;9.59;11.7;10.89;13.33;13.4;13.14;13.07;13.07;16.0;10.23;11.68;10.91;12.04;9.56;14.82;18.78;16.71;18.6;12.28;14.02;11.47;11.47;17.78;17.78;9.88;10.55;11.24;10.89;10.31;10.31;10.39;11.09;11.85;12.66;12.37;12.38;12.38;12.47;12.47;12.47;13.3;13.3;13.3;10.55;11.33;12.64;11.99;9.84;11.47;9.9;13.03;12.65;13.6;11.81;13.76;13.76;11.88;11.88;11.88;15.64;15.64;15.64;10.8;11.64;14.62;11.73;15.44;11.78;12.0;16.85;14.69;23.19;22.54;20.79;12.96;13.97;18.53;18.53;14.41;20.22;17.63;27.82;24.94;9.81;11.17;11.01;11.59;10.81;11.52;11.92;9.41;11.77;13.4;12.97;12.97;11.29;11.29;12.3;11.04;8.64;14.04;13.28;20.73;16.57;22.47;14.76;13.24;15.93;15.93;26.96;26.96;11.7;11.82;12.27;13.32;13.85;12.41;14.53;14.53;16.94;16.06;20.38;18.49;14.04;14.18;16.62;16.62;17.43;17.44;20.32;19.27;22.18;14.49;17.5;19.02;17.15;24.38;21.98;32.33;26.54;27.5;22.43;21.74;17.39;21.0;29.26;29.26;38.79;31.85;33.01;26.92;26.09;9.28;10.29;9.21;10.05;11.49;11.95;11.74;11.08;13.23;13.38;12.18;11.13;12.34;13.79;13.79;14.34;14.34;14.09;14.09;13.29;16.06;16.06;14.61;14.61;9.26;6.9;6.85;9.19;8.4;11.21;9.28;11.11;8.28;10.08;13.45;13.45;13.45;11.14;11.14;11.14;10.04;10.63;10.37;8.0;8.98;8.99;8.38;8.52;9.48;9.38;9.86;12.05;12.75;10.78;10.78;10.79;10.79;10.06;10.06;10.22;11.26;11.26;11.83;11.83;9.24;10.01;8.74;7.21;6.88;6.52;8.48;7.03;8.3;7.69;6.94;12.75;11.09;12.01;8.25;8.25;10.17;8.44;9.96;9.23;15.29;9.62;8.42;8.62;9.98;7.41;7.78;10.24;10.25;10.66;9.9;11.66;11.55;10.1;8.89;8.89;12.28;12.3;12.8;11.89;13.99;9.62;9.04;8.06;11.14;9.89;10.57;12.01;10.8;11.55;10.85;11.87;12.69;12.69;14.41;14.41;14.41;12.96;12.96;12.96;10.49;10.2;11.61;10.68;11.38;17.49;12.59;12.25;13.66;13.66;20.99;10.59;13.49;9.71;9.99;11.02;9.96;11.43;10.75;10.28;9.59;10.3;10.3;12.71;16.19;13.23;13.23;13.72;12.9;12.33;11.51;12.36;15.08;17.14;14.14;13.49;13.97;12.25;16.58;15.2;13.88;18.1;20.57;16.77;16.77;14.7;14.7;16.65;16.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;8;12;8;6;13;7;7;8;15;6;8;12;8;8;12;7;11;5;15;8;12;13;13;5;12;12;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;12;8;12;13;12;9;7;13;10 6;7;11;7;5;12;6;6;7;14;5;7;11;7;7;11;6;10;4;14;7;11;12;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;7;11;12;11;8;6;12;9 6;7;11;7;5;12;6;6;7;14;5;7;11;7;7;11;6;10;4;14;7;11;12;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;11;7;11;12;11;8;6;12;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GCB_B:SER.29-.;6GCB_B:THR.30-.;6GCB_B:ARG.32-.;6GCB_B:VAL.52-.;6GCB_B:ALA.53-.;6GCB_B:TYR.54-.;6GCB_B:SER.55-.;6GCB_B:CYS.56-.;6GCB_B:PRO.57-.;6GCB_B:TRP.58-.;6GCB_B:ALA.59-.;6GCB_B:THR.60-.;6GCB_B:ARG.61-.;6GCB_B:THR.62-.;6GCB_B:VAL.80-.;6GCB_B:PHE.84-.;6GCB_B:SER.85-.;6GCB_B:HIS.87-.;6GCB_B:GLY.88-.;6GCB_B:TRP.89-.;6GCB_B:VAL.111-.;6GCB_B:ARG.112-.;6GCB_B:TYR.115-.;6GCB_B:TYR.122-.;6GCB_B:GLY.124-.;6GCB_B:ARG.125-.;6GCB_B:PHE.126-.;6GCB_B:THR.127-.;6GCB_B:VAL.128-.;6GCB_B:PRO.129-.;6GCB_B:VAL.130-.;6GCB_B:ASN.141-.;6GCB_B:ASN.142-.;6GCB_B:GLU.143-.;6GCB_B:SER.144-.;6GCB_B:SER.145-.;6GCB_B:GLU.146-.;6GCB_B:ILE.147-.;6GCB_B:ILE.148-.;6GCB_B:TYR.185-.;6GCB_B:ASN.189-.;6GCB_B:ASN.190-.;6GCB_B:TYR.193-.;6GCB_B:PHE.197-.;6GCB_B:ARG.239-.;6GCB_B:VAL.242-.;6GCB_B:ARG.246-.;6GCB_B:TYR.251-.;6GCB_B:PHE.255-.;6GCB_B:ILE.292-.;6GCB_B:SER.295-.;6GCB_B:TYR.296-.;6GCB_B:GLN.299-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 9.78;12.39;11.65;12.27;12.69;12.5;12.13;12.7;13.71;10.44;9.28;11.81;10.89;12.19;17.92;14.13;18.87;20.16;19.21;20.56;11.74;11.74;14.87;15.0;15.0;14.55;14.55;12.53;11.14;14.63;14.63;21.5;16.96;22.64;22.64 9.779999732971191;12.390000343322754;11.65000057220459;12.269999504089355;12.690000534057617;12.5;12.130000114440918;12.699999809265137;13.710000038146973;10.4399995803833;9.279999732971191;11.8100004196167;10.890000343322754;12.190000534057617;17.920000076293945;14.130000114440918;18.869998931884766;20.15999984741211;19.21000099182129;20.559999465942383;11.739999771118164;11.739999771118164;14.869999885559082;15.0;15.0;14.550000190734863;14.550000190734863;12.529999732971191;11.140000343322754;14.630000114440918;14.630000114440918;21.5;16.959999084472656;22.64000129699707;22.64000129699707 12.969999313354492;12.479999542236328;12.295000076293945;12.125000476837158;12.274999618530273;12.510000228881836;12.459999561309814;12.390000343322754;12.699999809265137;12.320000171661377;12.5;13.069999694824219;12.664999961853027;12.320000171661377;11.880000114440918;14.25;14.320000648498535;14.944999694824219;15.305000305175781;15.769999504089355;13.40999984741211;12.969999313354492;12.579999923706055;12.964999675750732;12.479999542236328;12.505000114440918;12.180000305175781;12.095000267028809;12.804999828338623;11.789999961853027;12.380000114440918;11.574999809265137;14.550000190734863;14.140000343322754;14.320000648498535 False 35.0 20.0 0.0 0.9319159984588624 1.937946081161499 1.79 0.19 0.16 0.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.1 2.74 9981.0 0.7081350863127538 16.21514096910803 13.880000114440918 1.795 1.795 ? 6GCB True 0.03 False True 6GCB_GSH_D 6gcb 2018-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.795 6gcb__1__1.B__1.D 6gcb 1 artifact 26 14 1.B B 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.B B 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.D B 2 6gcb__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -3.971999999999999;42.2916;-2.77545 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 26 14 1.B_143_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_143_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_143_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_128_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_29_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_144_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_144_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_89_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.B_58_type:hydrophobic_contacts;1.B_58_type:water_bridges__donortype:Nar__acceptortype:O2__protisdon:True;1.B_58_type:water_bridges__donortype:Nar__acceptortype:O2__protisdon:True;1.B_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_125_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.B B 1 325 Pfam__PF13409,Pfam__PF13410,UniProt__A0A3F2YM27 1.F B 3 1.B_126_97;1.B_29_0;1.B_89_60;1.B_144_115;1.B_125_96;1.B_143_114;1.B_58_29;1.B_128_99 1.B_29_0;1.B_53_24;1.B_55_26;1.B_56_27;1.B_57_28;1.B_58_29;1.B_59_30;1.B_61_32;1.B_84_55;1.B_88_59;1.B_89_60;1.B_111_82;1.B_125_96;1.B_126_97;1.B_127_98;1.B_128_99;1.B_129_100;1.B_142_113;1.B_143_114;1.B_144_115;1.B_145_116;1.B_147_118;1.B_185_156;1.B_193_164;1.B_246_217;1.B_296_267 15.0 2.14 12.0 1.38 15.0 ['C3,CA3,N3,C2'] ['348'] ['37.39'] ['14.27'] ['0.44'] ['3.45'] ['133.36'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.77', '5.01'] ['1.44', '1.44'] ['CB2,CA2,C2', 'CA2,CB2,SG2'] ['85', '34'] ['109.76', '114.19'] ['2.06', '1.12'] ['0.84', '0.16'] ['-2.79', '-2.90'] ['104.02', '110.93'] ['HSG', 'SG2'] ['1.22', '2.88'] ['0.77', '0.61'] ['0', '2'] Pass GSH -1153456 79 5B7C__B__GSH 0.946 0.111 23.47 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.103;0.089;0.084;0.146;0.163;0.096;0.246;0.203;0.144;0.097;0.075;0.114;0.149;0.143;0.113;0.101;0.125;0.098;0.083;0.171;0.133;0.149;0.141;0.111;0.092;0.118;0.077;0.091;0.092;0.087;0.132;0.091;0.175 -0.586;-0.892;-0.875;-0.239;0.578;-0.678;1.198;0.931;0.157;-0.572;-0.926;-0.383;0.25;0.139;-0.3;-0.638;-0.379;-0.555;-1.072;0.598;-0.046;0.329;0.102;-0.43;-0.993;-0.415;-1.23;-0.855;-0.803;-0.677;-0.165;-0.585;0.178 0.971;0.965;0.961;0.921;0.975;0.965;0.853;0.875;0.916;0.955;0.967;0.921;0.935;0.972;0.977;0.967;0.951;0.98;0.985;0.977;0.992;0.987;0.974;0.97;0.98;0.917;0.972;0.958;0.948;0.985;0.948;0.964;0.891 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.8;15.89;16.53;17.15;15.15;15.01;14.88;14.58;14.34;14.52;14.43;14.02;17.71;18.33;19.65;19.6;17.75;17.29;17.33;17.28;17.73;17.12;17.15;22.75;22.87;21.39;20.47;23.79;26.14;26.59;26.91;26.78;26.49;19.73;20.59;19.3;18.5;22.41;24.73;25.79;27.78;25.85;23.48;24.8;17.89;17.24;16.73;16.44;17.43;24.66;24.23;23.4;22.82;23.77;23.34;23.02;23.47;22.86;23.02;23.26;22.86;23.67;23.77;42.08;45.13;46.01;49.33;47.85;46.45;48.83;53.26;58.02;59.13;59.26;43.5;42.59;40.47;42.36;46.69;49.88;53.54;48.88;34.39;32.49;28.78;28.84;34.46;41.39;51.77;48.96;26.17;23.94;23.02;20.92;22.61;24.6;24.68;22.35;22.61;23.29;22.25;21.65;22.25;24.97;25.88;24.79;25.38;28.69;32.01;34.31;34.28;34.78;34.57;23.86;21.72;20.05;18.86;22.83;24.79;27.95;24.85;18.15;17.28;16.65;17.49;17.93;18.02;18.34;17.44;15.97;15.56;15.91;15.59;15.31;15.8;15.78;15.68;15.88;15.8;16.02;15.89;16.62;18.18;16.51;17.5;17.83;17.32;18.72;18.56;18.79;18.7;19.93;16.29;15.48;15.1;14.35;15.39;15.9;15.87;14.9;15.34;15.03;16.06;15.67;15.74;15.51;14.88;15.09;13.93;14.23;14.12;14.9;13.51;13.31;13.31;13.58;13.73;13.65;12.99;13.18;14.31;14.75;13.8;14.21;14.18;14.31;13.98;13.66;14.56;14.74;14.95;13.93;14.45;13.85;13.97;15.28;14.52;14.52;14.59;14.25;14.14;14.47;14.11;14.22;14.55;14.66;14.18;15.36;15.84;15.73;16.09;16.12;17.26;18.42;18.3;15.55;16.45;16.95;16.11;16.34;17.54;17.71;18.89;20.36;21.03;22.67;23.96;19.54;18.42;17.62;18.08;17.9;16.29;18.16;23.17;23.69;23.88;23.7;22.86;22.51;22.82;22.11;22.85;22.21;22.98;23.27;23.62;23.18;22.38;23.39;24.69;23.23;25.66;22.69;23.64;24.54;24.88;25.36;27.09;26.99;27.88;29.13;32.55;34.26;34.66;26.16;26.68;27.89;28.85;26.8;25.82;30.01;33.51;34.53;34.54;33.79;37.56;41.67;45.07;47.31;42.81;49.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;11;12;6;15;12;9;9;8;7;11;9;9;8;9;9;8;10;7;9;6;9;13;9;9;12;12;9;5;9;7;12 12;11;10;11;5;14;11;8;8;7;6;10;8;8;7;8;8;7;9;6;8;5;8;12;8;8;11;11;8;4;8;6;11 12;11;10;11;5;14;11;8;8;7;6;10;8;8;7;8;8;7;9;6;8;5;8;12;8;8;11;11;8;4;8;6;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5B7C_A:TYR.28-.;5B7C_A:PHE.29-.;5B7C_A:HIS.31-.;5B7C_A:ARG.34-.;5B7C_A:ALA.35-.;5B7C_A:TRP.59-.;5B7C_A:ARG.63-.;5B7C_A:ASN.64-.;5B7C_A:MET.66-.;5B7C_A:PRO.67-.;5B7C_A:CYS.68-.;5B7C_A:HIS.69-.;5B7C_A:MET.70-.;5B7C_A:MET.71-.;5B7C_A:PRO.72-.;5B7C_A:MET.73-.;5B7C_A:ILE.82-.;5B7C_A:PRO.83-.;5B7C_A:GLN.84-.;5B7C_A:SER.85-.;5B7C_A:MET.86-.;5B7C_A:ALA.87-.;5B7C_A:MET.88-.;5B7C_A:TYR.117-.;5B7C_A:LEU.120-.;5B7C_A:ASP.121-.;5B7C_A:ARG.125-.;5B7C_A:PHE.128-.;5B7C_A:ASP.129-.;5B7C_A:GLY.130-.;5B7C_A:ASN.131-.;5B7C_A:CYS.132-.;5B7C_A:ARG.133-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 19.69;20.72;20.56;18.85;19.67;21.54;23.38;25.32;28.78;24.4;24.38;24.26;24.31;24.53;26.45;23.9;23.16;24.42;25.33;25.7 19.690000534057617;20.720001220703125;20.559999465942383;18.849998474121094;19.670000076293945;21.540000915527344;23.3799991607666;25.31999969482422;28.780000686645508;24.399999618530273;24.3799991607666;24.260000228881836;24.309999465942383;24.530000686645508;26.44999885559082;23.899999618530273;23.15999984741211;24.420000076293945;25.329999923706055;25.700000762939453 16.175000190734863;15.969999313354492;15.969999313354492;15.84000015258789;15.789999961853027;18.499999046325684;18.85999870300293;22.050000190734863;22.994999885559082;23.09000015258789;23.8149995803833;24.344999313354492;23.670000076293945;23.695000648498535;23.424999237060547;24.74000072479248;24.849998474121094;24.969999313354492;25.31999969482422;24.81999969482422 False 20.0 20.0 0.0 0.1203391551971435 0.1742441654205322 2.35 0.2499 0.1924 7.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.91 1782.0 1.9524501544552244 24.74832221126449 22.049999237060547 2.35 2.35 4.0 5B7C True 0.0575 False False 5B7C_GSH_B 5b7c 2016-06-07 dimeric X-RAY DIFFRACTION STRUCTURAL PROTEIN 6.8 2.35 5b7c__1__1.A_2.A__1.B 5b7c 1 artifact 26 14 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.B A 2 5b7c__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 5.3328;-48.3276;-8.69105 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 26 14 1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_117_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_130_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_34_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_118_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_158_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_158_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.D A 4 1.A_69_47;1.A_71_49;1.A_85_63;1.A_117_95;1.A_84_62;1.A_130_108;1.A_34_12;2.A_158_128;2.A_118_96 1.A_28_6;1.A_29_7;1.A_34_12;1.A_59_37;1.A_63_41;1.A_69_47;1.A_70_48;1.A_71_49;1.A_72_50;1.A_83_61;1.A_84_62;1.A_85_63;1.A_86_64;1.A_88_66;1.A_117_95;1.A_121_99;1.A_129_107;1.A_130_108;1.A_131_109;1.A_132_110;1.A_133_111;2.A_114_92;2.A_118_96;2.A_151_121;2.A_158_128;2.A_159_129 14.0 0.85 18.0 1.3 23.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['928', '1831'] ['19.77', '21.35'] ['6.81', '7.16'] ['0.91', '0.48'] ['2.16', '0.93'] ['154.13', '-26.90'] ['CB1,CA1,N1', 'CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3'] ['31', '372', '85', '303'] ['110.17', '113.04', '109.76', '112.74'] ['2.62', '2.23', '2.06', '3.47'] ['0.40', '0.41', '0.79', '0.15'] ['-2.33', '-2.76', '2.47', '2.11'] ['104.07', '106.88', '114.86', '120.06'] Fail GSH -1153458 81 5B7C__B__GSH 0.946 0.111 23.47 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.103;0.089;0.084;0.146;0.163;0.096;0.246;0.203;0.144;0.097;0.075;0.114;0.149;0.143;0.113;0.101;0.125;0.098;0.083;0.171;0.133;0.149;0.141;0.111;0.092;0.118;0.077;0.091;0.092;0.087;0.132;0.091;0.175 -0.586;-0.892;-0.875;-0.239;0.578;-0.678;1.198;0.931;0.157;-0.572;-0.926;-0.383;0.25;0.139;-0.3;-0.638;-0.379;-0.555;-1.072;0.598;-0.046;0.329;0.102;-0.43;-0.993;-0.415;-1.23;-0.855;-0.803;-0.677;-0.165;-0.585;0.178 0.971;0.965;0.961;0.921;0.975;0.965;0.853;0.875;0.916;0.955;0.967;0.921;0.935;0.972;0.977;0.967;0.951;0.98;0.985;0.977;0.992;0.987;0.974;0.97;0.98;0.917;0.972;0.958;0.948;0.985;0.948;0.964;0.891 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.8;15.89;16.53;17.15;15.15;15.01;14.88;14.58;14.34;14.52;14.43;14.02;17.71;18.33;19.65;19.6;17.75;17.29;17.33;17.28;17.73;17.12;17.15;22.75;22.87;21.39;20.47;23.79;26.14;26.59;26.91;26.78;26.49;19.73;20.59;19.3;18.5;22.41;24.73;25.79;27.78;25.85;23.48;24.8;17.89;17.24;16.73;16.44;17.43;24.66;24.23;23.4;22.82;23.77;23.34;23.02;23.47;22.86;23.02;23.26;22.86;23.67;23.77;42.08;45.13;46.01;49.33;47.85;46.45;48.83;53.26;58.02;59.13;59.26;43.5;42.59;40.47;42.36;46.69;49.88;53.54;48.88;34.39;32.49;28.78;28.84;34.46;41.39;51.77;48.96;26.17;23.94;23.02;20.92;22.61;24.6;24.68;22.35;22.61;23.29;22.25;21.65;22.25;24.97;25.88;24.79;25.38;28.69;32.01;34.31;34.28;34.78;34.57;23.86;21.72;20.05;18.86;22.83;24.79;27.95;24.85;18.15;17.28;16.65;17.49;17.93;18.02;18.34;17.44;15.97;15.56;15.91;15.59;15.31;15.8;15.78;15.68;15.88;15.8;16.02;15.89;16.62;18.18;16.51;17.5;17.83;17.32;18.72;18.56;18.79;18.7;19.93;16.29;15.48;15.1;14.35;15.39;15.9;15.87;14.9;15.34;15.03;16.06;15.67;15.74;15.51;14.88;15.09;13.93;14.23;14.12;14.9;13.51;13.31;13.31;13.58;13.73;13.65;12.99;13.18;14.31;14.75;13.8;14.21;14.18;14.31;13.98;13.66;14.56;14.74;14.95;13.93;14.45;13.85;13.97;15.28;14.52;14.52;14.59;14.25;14.14;14.47;14.11;14.22;14.55;14.66;14.18;15.36;15.84;15.73;16.09;16.12;17.26;18.42;18.3;15.55;16.45;16.95;16.11;16.34;17.54;17.71;18.89;20.36;21.03;22.67;23.96;19.54;18.42;17.62;18.08;17.9;16.29;18.16;23.17;23.69;23.88;23.7;22.86;22.51;22.82;22.11;22.85;22.21;22.98;23.27;23.62;23.18;22.38;23.39;24.69;23.23;25.66;22.69;23.64;24.54;24.88;25.36;27.09;26.99;27.88;29.13;32.55;34.26;34.66;26.16;26.68;27.89;28.85;26.8;25.82;30.01;33.51;34.53;34.54;33.79;37.56;41.67;45.07;47.31;42.81;49.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;11;12;6;15;12;9;9;8;7;11;9;9;8;9;9;8;10;7;9;6;9;13;9;9;12;12;9;5;9;7;12 12;11;10;11;5;14;11;8;8;7;6;10;8;8;7;8;8;7;9;6;8;5;8;12;8;8;11;11;8;4;8;6;11 12;11;10;11;5;14;11;8;8;7;6;10;8;8;7;8;8;7;9;6;8;5;8;12;8;8;11;11;8;4;8;6;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5B7C_A:TYR.28-.;5B7C_A:PHE.29-.;5B7C_A:HIS.31-.;5B7C_A:ARG.34-.;5B7C_A:ALA.35-.;5B7C_A:TRP.59-.;5B7C_A:ARG.63-.;5B7C_A:ASN.64-.;5B7C_A:MET.66-.;5B7C_A:PRO.67-.;5B7C_A:CYS.68-.;5B7C_A:HIS.69-.;5B7C_A:MET.70-.;5B7C_A:MET.71-.;5B7C_A:PRO.72-.;5B7C_A:MET.73-.;5B7C_A:ILE.82-.;5B7C_A:PRO.83-.;5B7C_A:GLN.84-.;5B7C_A:SER.85-.;5B7C_A:MET.86-.;5B7C_A:ALA.87-.;5B7C_A:MET.88-.;5B7C_A:TYR.117-.;5B7C_A:LEU.120-.;5B7C_A:ASP.121-.;5B7C_A:ARG.125-.;5B7C_A:PHE.128-.;5B7C_A:ASP.129-.;5B7C_A:GLY.130-.;5B7C_A:ASN.131-.;5B7C_A:CYS.132-.;5B7C_A:ARG.133-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 19.69;20.72;20.56;18.85;19.67;21.54;23.38;25.32;28.78;24.4;24.38;24.26;24.31;24.53;26.45;23.9;23.16;24.42;25.33;25.7 19.690000534057617;20.720001220703125;20.559999465942383;18.849998474121094;19.670000076293945;21.540000915527344;23.3799991607666;25.31999969482422;28.780000686645508;24.399999618530273;24.3799991607666;24.260000228881836;24.309999465942383;24.530000686645508;26.44999885559082;23.899999618530273;23.15999984741211;24.420000076293945;25.329999923706055;25.700000762939453 16.175000190734863;15.969999313354492;15.969999313354492;15.84000015258789;15.789999961853027;18.499999046325684;18.85999870300293;22.050000190734863;22.994999885559082;23.09000015258789;23.8149995803833;24.344999313354492;23.670000076293945;23.695000648498535;23.424999237060547;24.74000072479248;24.849998474121094;24.969999313354492;25.31999969482422;24.81999969482422 False 20.0 20.0 0.0 0.1203391551971435 0.1742441654205322 2.35 0.2499 0.1924 7.96 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.91 1782.0 1.9524501544552244 24.74832221126449 22.049999237060547 2.35 2.35 4.0 5B7C True 0.0575 False False 5B7C_GSH_B 5b7c 2016-06-07 dimeric X-RAY DIFFRACTION STRUCTURAL PROTEIN 6.8 2.35 5b7c__1__1.A_2.A__2.B 5b7c 1 artifact 26 13 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 2.B A 2 5b7c__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -5.3328;-48.3276;8.69105 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 26 13 1.A_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_158_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_158_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_130_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_34_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 1.A;2.A A;A 1;1 235;235 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__A0A1C7D1H4 2.D A 4 2.A_130_108;2.A_85_63;2.A_117_95;2.A_34_12;2.A_84_62;2.A_71_49;2.A_69_47;1.A_158_128;1.A_118_96 1.A_114_92;1.A_118_96;1.A_151_121;1.A_158_128;1.A_159_129;2.A_28_6;2.A_29_7;2.A_34_12;2.A_59_37;2.A_63_41;2.A_69_47;2.A_70_48;2.A_71_49;2.A_72_50;2.A_83_61;2.A_84_62;2.A_85_63;2.A_86_64;2.A_88_66;2.A_117_95;2.A_121_99;2.A_129_107;2.A_130_108;2.A_131_109;2.A_132_110;2.A_133_111 14.0 0.85 18.0 1.3 23.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['928', '1831'] ['19.77', '21.35'] ['6.81', '7.16'] ['0.91', '0.48'] ['2.16', '0.93'] ['154.13', '-26.90'] ['CB1,CA1,N1', 'CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3'] ['31', '372', '85', '303'] ['110.17', '113.04', '109.76', '112.74'] ['2.62', '2.23', '2.06', '3.47'] ['0.40', '0.41', '0.79', '0.15'] ['-2.33', '-2.76', '2.47', '2.11'] ['104.07', '106.88', '114.86', '120.06'] Fail GSH -1157640 218 1IYH__F__GSH 0.902 0.117 24.04 1.0 20.0 1.0 A 1200.0 F 3.0 . True 0.084;0.065;0.116;0.087;0.095;0.13;0.069;0.092;0.111;0.084;0.111;0.104;0.096;0.06;0.103;0.083;0.079;0.085;0.094;0.122;0.093;0.137;0.133;0.102;0.129;0.086;0.085;0.186;0.097;0.116;0.111;0.125;0.115;0.079;0.073;0.064 -0.127;-0.709;0.431;-0.479;0.107;0.236;-0.459;-0.139;0.369;-0.063;-0.3;0.175;0.16;-0.576;-0.426;-0.38;-0.295;-0.326;-0.037;0.139;-0.062;1.039;0.982;0.128;0.394;-0.196;-0.033;2.176;0.225;0.599;0.092;0.722;0.159;-0.445;-0.498;nan 0.958;0.957;0.922;0.963;0.964;0.853;0.977;0.963;0.969;0.911;0.9;0.913;0.936;0.979;0.944;0.961;0.952;0.959;0.948;0.948;0.964;0.957;0.967;0.97;0.878;0.931;0.925;0.863;0.958;0.97;0.924;0.949;0.909;0.95;0.942;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.62;14.1;14.82;14.55;14.16;14.11;14.02;14.39;14.75;14.83;14.71;15.08;15.53;16.93;17.37;17.35;17.62;18.6;19.3;19.02;19.77;19.6;19.54;19.7;20.24;19.46;19.05;22.3;24.41;27.72;26.94;18.61;17.76;17.27;16.57;17.87;17.88;18.1;18.21;18.55;18.27;18.1;16.61;16.36;16.47;16.57;16.28;16.64;16.11;16.6;17.31;19.02;21.07;23.04;24.09;24.77;24.76;15.67;14.87;14.74;14.08;15.28;12.61;12.24;11.91;11.94;11.98;12.34;12.58;11.61;11.85;11.74;12.2;11.99;12.11;11.64;12.56;11.84;28.05;27.81;27.77;27.63;27.53;27.45;27.4;27.25;27.48;27.35;27.2;27.08;26.93;26.99;28.25;28.15;28.11;28.01;28.13;28.36;28.49;28.69;28.85;24.82;23.43;22.6;22.23;23.31;22.97;22.63;22.64;19.63;19.29;18.94;19.34;19.16;19.0;18.91;18.86;19.03;18.7;18.69;18.45;18.23;17.7;17.69;17.11;17.02;16.52;16.2;17.5;19.17;20.37;21.85;22.59;16.04;15.46;15.44;14.8;15.9;15.69;15.62;16.75;15.0;15.01;14.87;15.18;15.22;15.69;15.36;14.44;14.68;14.89;14.18;14.39;14.28;14.83;15.07;14.46;14.6;14.62;14.3;15.03;15.46;16.01;15.57;15.88;16.37;14.22;14.22;14.26;14.2;14.7;14.87;15.16;15.56;15.69;14.09;13.9;13.65;13.5;14.19;14.49;13.76;14.38;14.15;14.41;15.17;15.9;16.08;15.73;14.11;13.75;13.4;13.82;14.2;13.33;13.28;13.47;13.38;13.1;13.54;13.31;13.74;16.78;17.31;17.03;17.11;18.28;19.81;20.84;21.09;19.72;20.76;21.17;21.39;21.01;22.26;26.2;27.34;28.45;28.7;26.88;26.5;26.31;26.28;26.02;26.19;26.13;26.14;26.15;26.19;29.76;31.21;32.15;32.32;31.13;15.23;15.18;15.04;14.25;15.92;16.38;17.04;16.54;17.25;16.71;17.56;18.82;14.55;14.51;14.76;14.85;14.72;15.57;16.06;15.85;16.34;17.12;18.41;19.54;19.18;15.24;15.16;15.51;14.96;15.24;15.33;14.97;17.16;17.87;18.07;17.95;18.59;19.54;20.28;20.18;18.35;18.97;19.04;19.07;19.32;19.72;20.57;20.71;26.45;25.84;25.15;25.35;26.37;27.03;27.14;27.39;22.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;9;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;8;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYH_A:TYR.7-.;1IYH_A:PHE.8-.;1IYH_A:MET.10-.;1IYH_A:ARG.11-.;1IYH_A:GLY.12-.;1IYH_A:ARG.13-.;1IYH_A:ALA.14-.;1IYH_A:ILE.16-.;1IYH_A:ILE.17-.;1IYH_A:TRP.38-.;1IYH_A:LYS.42-.;1IYH_A:LEU.45-.;1IYH_A:PHE.47-.;1IYH_A:GLY.48-.;1IYH_A:LYS.49-.;1IYH_A:ILE.50-.;1IYH_A:PRO.51-.;1IYH_A:ILE.52-.;1IYH_A:HIS.61-.;1IYH_A:GLN.62-.;1IYH_A:SER.63-.;1IYH_A:LEU.64-.;1IYH_A:ALA.65-.;1IYH_A:ILE.66-.;1IYH_A:ASP.95-.;1IYH_A:SER.99-.;1IYH_A:TRP.103-.;1IYH_A:ALA.104-.;1IYH_A:TYR.151-.;1IYH_C:ALA.89-.;1IYH_C:ASP.92-.;1IYH_C:THR.93-.;1IYH_C:ASP.95-.;1IYH_C:ASP.96-.;1IYH_C:ASN.122-.;1IYH_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 21.09;21.55;21.02;20.7;21.0;22.17;23.25;23.36;23.35;24.05;24.44;24.65;23.37;24.83;26.29;25.06;26.53;27.29;28.29;28.54 21.09000015258789;21.549999237060547;21.020000457763672;20.700000762939453;21.0;22.170000076293945;23.25;23.35999870300293;23.349998474121094;24.049999237060547;24.440000534057617;24.649999618530273;23.369998931884766;24.829999923706055;26.290000915527344;25.059999465942383;26.530000686645508;27.290000915527344;28.290000915527344;28.540000915527344 18.954999923706055;17.0;16.155000686645508;16.40499973297119;15.899999618530273;18.994999885559082;18.954999923706055;20.369998931884766;21.31999969482422;19.540000915527344;20.700000762939453;21.010000228881836;21.010000228881836;19.170000076293945;19.570000648498535;22.83500099182129;23.35999870300293;24.94499969482422;26.530000686645508;26.539999961853027 False 20.0 20.0 0.0 0.3258061408996582 1.6790809631347656 1.7 0.238 0.205 7.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.5 3.41 7616.0 1.5963046144574062 24.32637349635112 22.170000076293945 1.7 1.7 ? 1IYH True 0.033 False True 1IYH_GSH_F 1iyh 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.7 1iyh__1__1.A_1.C__1.F 1iyh 1 artifact 19 12 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F A 3 1iyh__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 11.6657;44.91915;72.0718 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 12 1.A_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_63_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_63_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_49_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K A 4 1.A_49_48;1.A_50_49;1.A_63_62;1.A_64_63;1.A_62_61;1.C_96_95 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_42_41;1.A_45_44;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.C_92_91;1.C_96_95 15.0 0.85 18.0 1.21 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['42', '47', '843'] ['60.41', '47.49', '51.27'] ['20.22', '16.58', '23.18'] ['19.22', '4.26', '0.28'] ['0.00', '2.13', '4.39'] ['-138.97', '99.82', '143.24'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.46'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.74', '0.55'] ['-3.47', '-2.11'] ['105.28', '105.41'] Pass GSH -1157641 219 1IYH__I__GSH 0.865 0.129 27.63 1.0 20.0 1.0 C 1600.0 I 3.0 . True 0.145;0.121;0.114;0.1;0.087;0.073;0.14;0.092;0.072;0.153;0.114;0.147;0.097;0.232;0.127;0.229;0.116;0.145;0.08;0.055;0.136;0.071;0.097;0.112;0.095;0.106;0.145;0.159;0.105;0.138;0.115;0.13;0.095;0.129;0.137;0.064 1.252;0.26;0.483;-0.092;-0.046;-0.485;0.946;-0.396;-0.342;0.619;0.554;1.332;-0.005;1.982;1.225;2.754;-0.222;1.249;-0.289;-0.674;0.091;-0.701;0.071;0.396;-0.019;-0.129;0.938;1.615;0.351;1.091;0.159;0.65;0.266;0.892;1.309;nan 0.957;0.929;0.964;0.922;0.937;0.952;0.891;0.941;0.968;0.855;0.949;0.951;0.947;0.818;0.878;0.819;0.916;0.858;0.948;0.972;0.936;0.961;0.962;0.939;0.952;0.969;0.966;0.958;0.976;0.965;0.909;0.913;0.906;0.93;0.954;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.64;16.59;16.6;16.48;16.61;16.64;17.02;16.75;16.6;18.49;19.72;21.48;20.81;16.44;16.15;15.96;15.34;16.15;16.51;16.2;17.01;17.54;17.54;17.51;17.92;18.96;19.45;19.35;19.78;20.46;20.94;21.17;20.09;20.03;19.71;19.58;19.76;19.76;19.75;20.09;21.63;22.46;22.73;22.52;22.65;23.24;23.34;23.48;23.84;23.69;23.77;23.43;23.37;22.35;22.0;25.1;26.8;29.61;28.97;21.49;20.69;20.25;20.05;20.42;20.53;20.55;20.37;20.65;20.45;20.67;20.02;19.86;19.58;19.55;19.37;19.4;19.25;19.35;20.24;21.52;22.89;24.64;25.61;25.89;26.31;18.57;18.15;17.7;17.66;17.91;15.69;15.3;15.32;14.99;15.17;15.28;14.93;15.33;15.15;15.25;15.34;14.65;15.21;15.36;15.51;14.8;36.78;37.44;37.62;37.61;37.84;38.57;38.9;39.29;39.03;37.69;37.4;37.52;37.49;37.04;36.55;36.36;36.19;36.12;36.07;36.03;35.95;35.88;35.86;37.56;37.6;37.52;37.67;37.67;37.74;37.56;33.44;32.98;32.84;32.79;32.58;32.41;32.05;31.92;31.46;29.17;28.5;27.66;27.54;29.01;29.41;30.16;29.65;24.17;23.34;22.85;22.71;23.15;22.79;22.61;22.73;22.48;22.24;22.3;22.43;22.36;22.1;22.68;21.59;21.07;20.54;20.29;21.5;22.45;23.16;23.93;24.78;20.03;19.69;19.47;19.65;19.32;19.62;19.59;19.42;19.22;19.34;19.33;19.13;18.76;18.99;19.17;19.74;20.12;20.13;20.4;20.77;20.83;20.91;21.83;18.98;18.22;17.75;17.64;18.59;19.06;19.73;19.4;19.64;20.08;17.07;16.6;16.63;16.15;16.51;16.01;15.49;14.47;15.04;16.21;16.23;16.14;16.52;16.02;15.79;16.23;16.15;16.13;15.86;16.69;17.03;17.64;17.62;15.82;15.9;16.04;16.0;16.23;15.75;15.52;15.69;15.82;15.55;14.87;15.3;14.76;17.16;17.87;18.07;17.95;18.59;19.54;20.28;20.18;20.56;21.31;21.86;21.78;21.35;21.99;27.11;27.86;28.79;29.11;27.17;26.38;26.18;26.11;25.87;25.95;25.9;25.81;25.88;25.81;29.99;31.14;31.99;32.06;31.04;16.09;16.55;16.64;16.55;17.04;18.1;18.56;18.44;19.05;18.9;19.12;19.78;22.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYH_A:ALA.89-.;1IYH_A:ASP.92-.;1IYH_A:THR.93-.;1IYH_A:ASP.96-.;1IYH_C:TYR.7-.;1IYH_C:PHE.8-.;1IYH_C:MET.10-.;1IYH_C:ARG.11-.;1IYH_C:GLY.12-.;1IYH_C:ARG.13-.;1IYH_C:ALA.14-.;1IYH_C:ILE.16-.;1IYH_C:ILE.17-.;1IYH_C:GLN.35-.;1IYH_C:TRP.38-.;1IYH_C:PRO.39-.;1IYH_C:LYS.42-.;1IYH_C:LEU.45-.;1IYH_C:PHE.47-.;1IYH_C:GLY.48-.;1IYH_C:LYS.49-.;1IYH_C:ILE.50-.;1IYH_C:PRO.51-.;1IYH_C:ILE.52-.;1IYH_C:HIS.61-.;1IYH_C:GLN.62-.;1IYH_C:SER.63-.;1IYH_C:LEU.64-.;1IYH_C:ALA.65-.;1IYH_C:ILE.66-.;1IYH_C:ASP.95-.;1IYH_C:SER.99-.;1IYH_C:TRP.103-.;1IYH_C:ALA.104-.;1IYH_C:TYR.151-.;1IYH_E:MG..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 27.29;26.97;26.65;26.16;26.11;27.38;27.67;27.42;27.93;27.36;27.5;27.66;27.02;27.62;27.97;28.03;28.63;28.97;29.05;29.2 27.290000915527344;26.969999313354492;26.649999618530273;26.15999984741211;26.110000610351562;27.3799991607666;27.670000076293945;27.420000076293945;27.93000030517578;27.35999870300293;27.5;27.65999984741211;27.020000457763672;27.6200008392334;27.969999313354492;28.030000686645508;28.630001068115234;28.969999313354492;29.049999237060547;29.200000762939453 20.240001678466797;19.70500087738037;19.505000114440918;19.349998474121094;19.505000114440918;20.260001182556152;21.520000457763672;22.695000648498535;24.285000801086426;23.024999618530273;23.885000228881836;23.84000015258789;23.84000015258789;23.290000915527344;23.34000015258789;27.020000457763672;27.93000030517578;27.800000190734863;28.969999313354492;27.65999984741211 False 20.0 20.0 0.0 0.3229174613952636 1.6790809631347656 1.7 0.238 0.205 7.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.5 3.41 7616.0 1.5963046144574062 24.32637349635112 22.170000076293945 1.7 1.7 ? 1IYH True 0.033 False True 1IYH_GSH_I 1iyh 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.7 1iyh__1__1.C__1.I 1iyh 1 artifact 18 15 1.C C 1 198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.I C 3 1iyh__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -5.7878;54.37349999999999;63.506049999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 15 1.C_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.C A;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.M C 4 1.C_63_62;1.C_13_12;1.C_42_41;1.C_62_61;1.C_49_48;1.C_50_49;1.C_64_63;1.C_51_50 1.A_92_91;1.A_96_95;1.C_7_6;1.C_8_7;1.C_10_9;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98 15.0 0.8 18.0 1.25 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'O2,C2,N3,CA3'] ['42', '47', '2242', '3406', '1624'] ['39.91', '61.70', '60.28', '95.02', '27.04'] ['20.62', '24.41', '27.49', '52.73', '6.50'] ['2.98', '16.07', '0.16', '0.07', '0.49'] ['4.76', '0.00', '4.73', '4.02', '0.55'] ['-99.82', '139.12', '-102.64', '-15.16', '-32.68'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.06'] ['1.55'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.19', '0.56'] ['-3.73', '-2.11'] ['104.72', '105.42'] ['SG2', 'HG13'] ['2.58', '2.02'] ['0.43', '0.42'] ['75', '79'] Pass GSH -1157643 221 1IYH__H__GSH 0.92 0.108 21.09 1.0 20.0 1.0 B 1400.0 H 3.0 . True 0.087;0.091;0.124;0.099;0.067;0.147;0.082;0.091;0.119;0.153;0.081;0.084;0.082;0.118;0.082;0.068;0.086;0.064;0.078;0.096;0.089;0.116;0.111;0.109;0.093;0.064;0.097;0.096;0.092;0.141;0.127;0.122;0.13;0.098;0.115;0.078;0.025 -0.046;0.02;0.603;-0.28;-0.439;0.519;-0.167;-0.166;0.583;0.658;-0.153;-0.193;-0.754;0.542;-0.232;-0.42;-0.692;-0.888;-0.315;-0.032;-0.131;0.039;0.285;0.306;0.081;-0.888;-0.143;-0.004;0.177;1.162;1.038;0.734;0.411;0.135;0.159;-0.461;nan 0.971;0.954;0.895;0.971;0.982;0.893;0.978;0.976;0.959;0.823;0.933;0.949;0.944;0.886;0.961;0.945;0.951;0.964;0.964;0.944;0.969;0.972;0.971;0.947;0.989;0.978;0.956;0.945;0.919;0.951;0.966;0.973;0.881;0.972;0.929;0.952;0.992 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.47;13.29;13.79;13.72;13.24;13.35;13.26;13.62;13.44;13.82;13.87;14.11;14.14;15.23;15.36;15.29;15.29;15.71;16.28;15.9;16.46;16.2;16.23;17.3;17.57;16.91;16.33;19.83;22.24;25.88;25.13;16.18;15.6;15.18;14.91;15.47;15.88;15.77;16.07;16.27;16.55;16.1;14.76;14.23;14.07;13.61;13.77;14.01;13.44;13.56;15.16;16.73;18.57;20.47;21.62;21.99;22.77;13.47;13.17;13.16;12.76;13.49;11.92;11.91;11.56;11.57;11.85;11.92;12.16;12.26;11.35;11.41;11.31;11.49;11.59;11.12;11.7;11.92;24.1;24.77;24.59;24.78;25.34;26.6;27.27;28.01;27.36;22.67;22.05;21.97;21.94;21.05;20.39;20.03;19.82;19.98;19.77;19.26;19.74;19.05;19.27;21.97;22.2;22.57;22.51;22.22;22.05;21.89;20.59;20.78;20.88;20.75;20.59;20.78;20.76;20.36;20.81;22.47;22.47;22.23;22.49;22.61;23.29;23.46;22.82;20.04;19.07;18.86;18.53;19.05;18.84;18.97;18.92;19.04;18.62;18.67;18.41;17.8;17.22;16.85;16.49;16.53;16.0;16.23;16.64;18.62;19.28;20.67;21.39;15.52;15.08;14.87;14.78;15.18;15.38;14.99;16.03;14.47;14.41;14.37;14.5;14.24;14.38;14.66;13.87;14.08;13.88;13.09;14.46;14.93;14.92;15.89;15.08;14.97;14.59;14.07;15.49;16.12;16.5;15.96;15.89;16.79;14.25;14.39;13.78;13.16;14.3;14.69;14.01;14.86;14.61;14.05;13.97;13.47;13.36;14.26;15.2;13.03;13.07;12.66;13.18;13.79;13.93;14.82;14.38;12.58;12.15;11.98;12.05;11.55;11.88;12.37;12.52;12.48;12.08;12.95;12.83;13.02;15.75;16.4;16.14;15.42;17.42;18.64;19.64;19.33;18.69;19.93;20.35;20.7;20.13;21.38;24.21;25.01;26.04;26.24;24.44;23.61;23.44;23.3;23.0;23.2;22.87;22.94;22.92;23.12;27.14;28.28;29.1;29.16;28.22;13.19;13.48;13.37;12.72;13.93;14.98;15.22;14.85;15.67;15.75;15.81;16.63;14.43;14.05;14.07;13.41;13.81;14.44;15.67;15.52;15.82;17.07;18.49;20.11;19.52;15.21;14.96;15.38;15.15;15.06;14.77;15.11;16.97;17.92;18.12;17.98;18.5;19.45;20.31;19.82;18.17;18.7;18.8;18.27;19.07;19.56;19.98;20.16;23.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYH_B:TYR.7-.;1IYH_B:PHE.8-.;1IYH_B:MET.10-.;1IYH_B:ARG.11-.;1IYH_B:GLY.12-.;1IYH_B:ARG.13-.;1IYH_B:ALA.14-.;1IYH_B:ILE.16-.;1IYH_B:ILE.17-.;1IYH_B:GLN.35-.;1IYH_B:TRP.38-.;1IYH_B:PRO.39-.;1IYH_B:LYS.42-.;1IYH_B:LEU.45-.;1IYH_B:PHE.47-.;1IYH_B:GLY.48-.;1IYH_B:LYS.49-.;1IYH_B:ILE.50-.;1IYH_B:PRO.51-.;1IYH_B:ILE.52-.;1IYH_B:HIS.61-.;1IYH_B:GLN.62-.;1IYH_B:SER.63-.;1IYH_B:LEU.64-.;1IYH_B:ALA.65-.;1IYH_B:ILE.66-.;1IYH_B:ASP.95-.;1IYH_B:SER.99-.;1IYH_B:TRP.103-.;1IYH_B:ALA.104-.;1IYH_B:TYR.151-.;1IYH_D:ALA.89-.;1IYH_D:ASP.92-.;1IYH_D:THR.93-.;1IYH_D:ASP.95-.;1IYH_D:ASP.96-.;1IYH_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 19.48;19.83;19.33;19.86;18.99;20.18;20.43;20.69;20.91;20.73;21.24;21.38;20.7;21.58;23.0;21.88;22.58;22.94;23.23;22.93 19.479999542236328;19.829999923706055;19.329999923706055;19.85999870300293;18.989999771118164;20.18000030517578;20.43000030517578;20.690000534057617;20.90999984741211;20.73000144958496;21.240001678466797;21.3799991607666;20.700000762939453;21.579999923706055;23.0;21.8799991607666;22.579999923706055;22.940000534057617;23.23000144958496;22.93000030517578 18.59500026702881;16.635001182556152;15.74500036239624;15.180000305175781;15.079999923706055;17.1200008392334;16.789999961853027;18.989999771118164;19.740001678466797;17.875000953674316;18.80500030517578;19.15499973297119;19.049999237060547;16.984999656677246;16.64000129699707;19.899999618530273;20.43000030517578;20.374999046325684;20.700000762939453;20.18000030517578 False 20.0 20.0 0.0 0.3306868076324463 1.6790809631347656 1.7 0.238 0.205 7.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.5 3.41 7616.0 1.5963046144574062 24.32637349635112 22.170000076293945 1.7 1.7 ? 1IYH True 0.033 False True 1IYH_GSH_H 1iyh 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.7 1iyh__2__1.B_1.D__1.H 1iyh 2 artifact 18 17 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H B 3 1iyh__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -0.5494499999999999;24.856249999999996;19.476750000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 17 1.B_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L B 4 1.B_49_48;1.B_42_41;1.B_13_12;1.B_63_62;1.B_50_49;1.B_64_63;1.B_62_61;1.D_96_95 1.B_7_6;1.B_8_7;1.B_13_12;1.B_35_34;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98;1.D_92_91;1.D_96_95 15.0 0.95 18.0 1.24 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,N3,CA3'] ['42', '47', '1624'] ['65.29', '44.24', '22.58'] ['27.06', '24.17', '6.82'] ['9.90', '5.29', '1.65'] ['2.38', '2.13', '1.48'] ['-148.28', '90.27', '-28.16'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.95'] ['1.57'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['1.13', '1.27'] ['-3.30', '-2.99'] ['105.66', '103.59'] Pass GSH -1157644 222 1IYH__J__GSH 0.828 0.148 28.85 1.0 20.0 1.0 D 1800.0 J 3.0 . True 0.143;0.132;0.144;0.103;0.099;0.099;0.117;0.104;0.119;0.14;0.137;0.157;0.11;0.371;0.149;0.217;0.128;0.134;0.107;0.063;0.127;0.091;0.119;0.164;0.121;0.118;0.155;0.169;0.144;0.136;0.115;0.122;0.088;0.143;0.154;0.164;0.025 1.207;0.445;1.135;-0.042;0.279;0.244;0.453;-0.196;0.576;0.403;1.072;1.599;0.342;4.31;1.883;2.51;-0.034;0.961;0.468;-0.518;-0.05;-0.166;0.518;1.786;0.466;0.072;1.131;1.877;1.23;1.037;0.159;0.496;0.057;1.207;1.77;1.746;nan 0.972;0.9;0.973;0.947;0.934;0.882;0.893;0.913;0.949;0.868;0.96;0.948;0.932;0.721;0.842;0.857;0.89;0.886;0.925;0.961;0.928;0.946;0.884;0.887;0.949;0.975;0.964;0.969;0.937;0.941;0.929;0.946;0.902;0.906;0.956;0.832;0.992 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.32;15.06;15.0;14.8;15.02;15.7;16.37;16.06;16.27;17.37;18.93;19.62;19.23;15.93;15.97;16.04;15.84;16.14;16.62;16.46;16.24;16.96;16.98;16.83;18.24;19.21;20.44;20.15;27.17;27.14;27.58;27.78;26.45;25.61;25.41;25.34;24.98;24.96;24.92;24.33;27.94;28.33;28.57;28.65;28.44;28.71;28.86;28.67;28.98;29.1;29.09;28.59;28.36;27.35;26.99;29.61;31.19;33.75;33.13;26.54;25.56;24.81;24.45;25.8;26.53;26.45;27.03;27.16;27.28;27.65;24.11;23.36;23.05;22.56;22.31;22.12;21.62;21.47;22.3;22.83;23.78;24.67;25.27;25.49;26.06;21.12;20.79;20.46;20.41;21.16;19.0;18.28;18.37;18.3;18.08;17.59;17.64;17.3;18.15;18.26;18.74;19.08;17.78;17.35;17.74;17.42;43.04;43.45;43.59;43.63;43.72;44.18;44.39;44.62;44.49;42.5;42.1;41.97;41.89;41.92;41.73;41.7;41.59;41.7;41.58;41.51;41.58;41.54;41.52;41.8;41.61;41.35;41.34;41.71;41.8;41.77;37.28;36.78;36.4;36.14;36.74;36.78;36.68;36.88;36.81;32.56;31.78;31.02;30.85;31.99;32.32;32.37;32.44;27.77;26.84;26.31;26.05;26.91;26.68;26.41;26.57;26.56;26.49;26.43;25.71;24.86;24.33;24.15;23.51;23.05;22.56;21.98;23.42;24.53;25.1;25.69;25.92;22.2;22.23;22.42;22.4;21.9;21.81;21.82;22.07;22.77;22.99;23.19;23.21;23.05;23.02;22.92;23.45;23.78;23.98;23.87;23.96;24.18;24.0;24.41;19.85;19.09;18.22;17.89;19.01;19.34;20.01;19.2;19.51;19.8;17.7;16.98;16.66;16.14;17.36;17.44;17.46;17.68;18.06;16.23;16.54;16.35;16.27;16.32;17.16;16.65;16.68;16.61;16.73;17.43;17.99;18.38;18.12;16.13;16.46;16.36;16.66;15.97;16.27;16.47;16.51;16.79;16.24;16.48;16.11;16.49;16.97;17.92;18.12;17.98;18.5;19.45;20.31;19.82;22.11;22.78;23.45;23.49;22.8;22.8;30.35;31.56;32.47;32.63;31.39;31.43;31.32;31.36;31.39;31.48;31.46;31.46;31.52;31.41;33.61;34.89;35.85;36.03;34.75;16.34;16.84;16.8;16.71;17.18;17.98;18.44;18.02;19.45;19.04;19.32;20.21;40.25;40.07;40.16;40.16;39.98;39.97;39.93;40.07;40.07;23.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;9;1 5;8;7;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1 5;8;7;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYH_B:ALA.89-.;1IYH_B:ASP.92-.;1IYH_B:THR.93-.;1IYH_B:ASP.96-.;1IYH_D:TYR.7-.;1IYH_D:PHE.8-.;1IYH_D:MET.10-.;1IYH_D:ARG.11-.;1IYH_D:GLY.12-.;1IYH_D:ARG.13-.;1IYH_D:ALA.14-.;1IYH_D:ILE.16-.;1IYH_D:ILE.17-.;1IYH_D:GLN.35-.;1IYH_D:TRP.38-.;1IYH_D:PRO.39-.;1IYH_D:LYS.42-.;1IYH_D:LEU.45-.;1IYH_D:PHE.47-.;1IYH_D:GLY.48-.;1IYH_D:LYS.49-.;1IYH_D:ILE.50-.;1IYH_D:PRO.51-.;1IYH_D:ILE.52-.;1IYH_D:HIS.61-.;1IYH_D:GLN.62-.;1IYH_D:SER.63-.;1IYH_D:LEU.64-.;1IYH_D:ALA.65-.;1IYH_D:ILE.66-.;1IYH_D:ASP.95-.;1IYH_D:SER.99-.;1IYH_D:TRP.103-.;1IYH_D:ALA.104-.;1IYH_D:TYR.151-.;1IYH_D:LEU.198-.;1IYH_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False J . 3.0 20.0 20.0 0.0 False 28.03;27.48;26.95;26.4;26.41;28.03;28.25;28.17;28.16;28.32;28.92;29.17;28.83;29.04;29.59;29.96;30.75;31.31;31.58;31.57 28.030000686645508;27.479999542236328;26.94999885559082;26.399999618530273;26.40999984741211;28.030000686645508;28.25;28.170000076293945;28.15999984741211;28.31999969482422;28.920000076293945;29.170000076293945;28.829999923706055;29.040000915527344;29.59000015258789;29.959999084472656;30.75;31.309999465942383;31.579999923706055;31.56999969482422 22.25;22.23000144958496;21.9399995803833;21.1200008392334;21.809999465942383;22.954999923706055;23.315000534057617;24.949999809265137;25.59000015258789;25.1850004196167;26.229999542236328;27.985000610351562;26.90999984741211;26.40999984741211;26.40999984741211;28.670000076293945;28.949999809265137;28.949999809265137;31.309999465942383;29.040000915527344 False 20.0 20.0 0.0 0.3324661254882812 1.6790809631347656 1.7 0.238 0.205 7.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.5 3.41 7616.0 1.5963046144574062 24.32637349635112 22.170000076293945 1.7 1.7 ? 1IYH True 0.033 False True 1IYH_GSH_J 1iyh 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.7 1iyh__2__1.B_1.D__1.J 1iyh 2 artifact 17 16 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.J D 3 1iyh__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 16.529400000000003;34.58405;28.948299999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 16 1.D_62_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.D B;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L;1.N B;D 4;4 1.D_63_62;1.D_13_12;1.D_42_41;1.D_62_61;1.D_51_50;1.D_49_48;1.D_50_49;1.D_64_63;1.B_92_91 1.B_92_91;1.B_96_95;1.D_7_6;1.D_8_7;1.D_13_12;1.D_38_37;1.D_42_41;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98 15.0 0.74 18.0 1.26 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['42', '47', '2112', '117', '116', '1624'] ['43.70', '59.10', '61.58', '23.31', '76.67', '22.55'] ['15.96', '18.33', '28.32', '12.37', '38.48', '6.82'] ['10.22', '23.27', '0.07', '5.64', '6.49', '1.67'] ['0.00', '0.00', '4.88', '1.71', '2.59', '1.48'] ['-107.06', '131.92', '76.21', '-86.15', '158.72', '-28.14'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.31', '0.01'] ['-3.67', '-2.38'] ['104.84', '104.85'] Pass GSH -1158885 40 3LSZ__E__GSH 0.926 0.126 20.59 1.0 20.0 1.0 A 300.0 E 2.0 . True 0.08;0.104;0.167;0.08;0.12;0.096;0.087;0.106;0.087;0.098;0.098;0.08;0.066;0.085;0.161;0.076;0.084;0.076;0.073;0.073;0.087;0.084;0.07;0.081;0.076;0.065;0.111;0.102;0.083;0.087;0.098;0.096;0.092;0.098;0.129;0.121;0.107;0.096;0.102;0.091;0.101;0.085;0.101;0.072;0.086;0.185 -0.186;0.261;0.852;-0.312;0.07;0.149;-0.177;-0.163;-0.132;0.104;0.021;-0.564;-0.527;-0.284;0.752;-0.445;-0.17;-0.302;-0.425;-0.498;-0.27;-0.107;-0.732;-0.433;-0.356;-0.459;0.359;0.222;-0.652;-0.177;0.018;0.149;-0.139;0.194;0.025;0.62;-0.146;0.091;0.36;-0.1;0.097;-0.148;0.261;-0.43;-0.077;1.151 0.97;0.938;0.842;0.984;0.946;0.955;0.972;0.95;0.938;0.956;0.943;0.955;0.95;0.944;0.849;0.955;0.956;0.965;0.955;0.962;0.959;0.957;0.974;0.972;0.953;0.969;0.945;0.925;0.968;0.982;0.963;0.975;0.972;0.971;0.949;0.969;0.927;0.958;0.961;0.944;0.94;0.942;0.962;0.97;0.945;0.87 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.85;11.25;12.8;16.46;13.67;12.78;13.11;12.97;15.88;14.71;13.4;10.2;11.41;11.37;10.95;16.02;21.13;25.18;30.41;30.97;30.67;31.78;9.97;9.16;10.34;11.59;8.58;10.93;8.68;8.09;8.51;9.19;7.99;12.14;15.89;17.33;21.2;21.42;21.83;8.67;6.1;6.49;7.99;7.11;7.96;7.38;8.56;8.16;7.84;12.28;7.43;8.64;6.66;7.52;9.62;10.81;10.16;9.84;11.35;11.1;10.93;7.5;6.37;6.29;7.88;7.82;7.33;6.07;14.61;13.62;14.25;14.29;13.91;12.7;11.52;12.15;11.91;11.86;13.14;14.57;15.35;14.04;19.23;12.78;13.12;12.82;13.46;12.94;12.18;12.55;14.74;15.19;12.43;11.62;11.81;11.89;11.16;11.05;13.45;14.01;16.13;15.78;20.33;21.14;21.89;14.19;17.57;18.07;17.71;20.8;23.35;28.58;32.77;33.64;35.08;34.09;10.17;9.41;8.71;9.03;9.12;11.64;14.98;8.4;9.71;9.86;10.87;11.59;9.14;11.61;11.44;10.54;11.28;10.69;13.39;11.92;12.96;11.57;11.75;12.59;11.7;10.62;11.71;8.67;9.67;8.59;8.02;10.17;13.75;12.68;13.48;11.27;12.01;13.2;13.17;14.73;12.69;12.92;11.96;13.11;15.29;19.83;20.28;19.92;11.54;11.85;11.76;12.79;12.75;11.51;11.4;12.26;11.78;13.39;13.71;14.28;16.32;10.77;10.29;8.24;9.05;11.78;12.78;12.15;13.92;8.99;7.59;8.66;10.77;9.43;7.72;7.12;9.6;10.05;11.03;11.54;11.25;18.01;13.97;12.67;10.88;13.38;12.77;14.02;11.52;12.13;10.09;11.19;13.01;16.04;11.6;12.87;9.77;12.39;10.52;9.38;8.89;11.83;11.81;15.42;13.5;16.84;8.5;7.7;8.79;9.69;7.61;9.25;7.06;8.16;8.37;10.11;8.96;10.44;12.4;10.86;7.36;7.56;7.37;9.66;8.2;7.04;6.32;6.48;8.25;6.9;8.11;9.11;9.28;7.03;7.44;8.69;11.18;7.83;8.29;9.02;10.3;10.42;11.45;16.36;19.38;24.77;19.15;8.45;10.04;11.43;11.91;11.19;12.83;15.32;15.1;11.51;11.24;12.19;11.85;12.89;12.74;13.48;17.07;19.55;19.0;20.47;8.03;7.3;7.82;9.44;7.39;8.74;6.7;10.05;10.43;10.22;11.44;11.52;15.46;19.85;16.94;20.96;18.2;21.39;22.43;9.34;8.97;10.26;9.86;11.23;13.79;9.44;8.59;9.46;10.16;8.58;9.69;11.14;10.95;9.89;10.01;9.92;11.49;9.25;12.09;12.55;13.41;13.25;12.58;9.94;9.49;10.98;11.29;12.78;10.64;11.28;12.47;12.64;13.29;12.91;13.2;13.79;12.37;11.72;11.4;12.89;11.06;14.64;16.26;14.25;13.85;19.74;26.42;29.83;33.1;34.02;34.88;33.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;8;12;7;12;6;7;12;8;8;9;10;6;9;12;9;8;6;13;9;9;5;10;9;8;7;9;8;10;7;9;6;9;6;10;9;12;8;13;7;9;12;6;8;6;12 4;7;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;11;7;12;6;8;11;5;7;5;11 4;7;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;11;7;12;6;8;11;5;7;5;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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3LSZ_A:GLY.7-.;3LSZ_A:VAL.8-.;3LSZ_A:ARG.10-.;3LSZ_A:SER.11-.;3LSZ_A:ARG.12-.;3LSZ_A:ALA.13-.;3LSZ_A:SER.14-.;3LSZ_A:ARG.15-.;3LSZ_A:PRO.16-.;3LSZ_A:VAL.32-.;3LSZ_A:ILE.33-.;3LSZ_A:GLN.34-.;3LSZ_A:ALA.35-.;3LSZ_A:ASN.36-.;3LSZ_A:ARG.37-.;3LSZ_A:ASN.49-.;3LSZ_A:THR.50-.;3LSZ_A:ALA.51-.;3LSZ_A:TYR.55-.;3LSZ_A:ASN.59-.;3LSZ_A:LEU.61-.;3LSZ_A:GLY.62-.;3LSZ_A:GLN.63-.;3LSZ_A:ILE.64-.;3LSZ_A:PRO.65-.;3LSZ_A:CYS.66-.;3LSZ_A:LEU.74-.;3LSZ_A:THR.75-.;3LSZ_A:GLU.76-.;3LSZ_A:SER.77-.;3LSZ_A:LEU.78-.;3LSZ_A:ALA.79-.;3LSZ_A:ILE.80-.;3LSZ_A:ALA.111-.;3LSZ_A:GLU.115-.;3LSZ_A:LEU.119-.;3LSZ_A:ARG.126-.;3LSZ_A:THR.178-.;3LSZ_A:TYR.181-.;3LSZ_C:SER.105-.;3LSZ_C:LEU.108-.;3LSZ_C:PHE.109-.;3LSZ_C:ALA.111-.;3LSZ_C:THR.112-.;3LSZ_C:ALA.113-.;3LSZ_C:ARG.148-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 19.28;20.27;18.46;17.24;14.66;21.31;17.93;19.25;14.74;16.86;18.89;19.63;14.92;18.54;19.82;21.91;27.19;29.64;30.72;30.47 19.280000686645508;20.270000457763672;18.459999084472656;17.240001678466797;14.660000801086426;21.309999465942383;17.93000030517578;19.25;14.739999771118164;16.85999870300293;18.889999389648438;19.630001068115234;14.920000076293945;18.540000915527344;19.81999969482422;21.90999984741211;27.190000534057617;29.64000129699707;30.720001220703125;30.469999313354492 12.115000247955322;11.829999923706055;11.399999618530273;11.454999923706055;11.140000343322754;12.960000038146973;12.789999961853027;13.710000038146973;15.420000076293945;12.764999866485596;12.9399995803833;12.78499984741211;12.724999904632568;12.805000305175781;12.969999313354492;13.120000839233398;13.110000610351562;12.789999961853027;12.779999732971191;13.110000610351562 False 20.0 20.0 0.0 0.2833642959594726 2.564681053161621 1.7 0.23 0.21 11.3 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.83 5.8 7270.0 1.6237090504707856 17.144360463917664 15.550000190734863 1.7 1.7 ? 3LSZ True 0.02 False True 3LSZ_GSH_E 3lsz 2010-02-14 tetrameric X-RAY DIFFRACTION TRANSFERASE 6.5 1.7 3lsz__1__1.A_1.C__1.E 3lsz 1 artifact 25 17 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.E A 2 3lsz__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 91.01175;42.7;15.6537 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 17 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_77_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_12_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_12_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_12_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_12_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_35_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_115_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_112_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.C_148_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.O A 5 1.C_148_146;1.C_112_110;1.A_15_13;1.A_64_62;1.A_115_113;1.A_78_76;1.A_35_33;1.A_76_74;1.A_12_10;1.A_63_61;1.A_77_75 1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_15_13;1.A_34_32;1.A_35_33;1.A_36_34;1.A_50_48;1.A_51_49;1.A_61_59;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_75_73;1.A_76_74;1.A_77_75;1.A_78_76;1.A_80_78;1.A_115_113;1.A_181_179;1.C_108_106;1.C_112_110;1.C_148_146 15.0 2.74 12.0 1.26 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['36.14', '37.69'] ['6.79', '5.73'] ['3.22', '8.68'] ['0.17', '0.12'] ['137.71', '-43.43'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['5.25', '-2.31', '3.36', '6.19'] ['1.33', '1.46', '1.56', '1.35'] ['CA2,C2,N3'] ['366'] ['116.54'] ['2.02'] ['0.08'] ['2.05'] ['120.69'] Pass GSH -1158887 42 3LSZ__G__GSH 0.922 0.107 19.37 1.0 20.0 1.0 B 300.0 G 2.0 . True 0.081;0.063;0.067;0.097;0.068;0.115;0.067;0.066;0.083;0.077;0.088;0.124;0.102;0.096;0.155;0.186;0.068;0.084;0.087;0.071;0.11;0.076;0.1;0.083;0.074;0.084;0.07;0.073;0.11;0.084;0.103;0.087;0.105;0.099;0.097;0.095;0.106;0.067;0.086;0.079;0.095;0.1;0.091;0.107;0.063;0.076;0.194;0.117 -0.166;-0.809;-0.588;-0.313;-0.542;-0.013;-0.505;-0.581;-0.546;-0.335;-0.157;0.717;-0.196;0.149;0.966;1.168;-0.587;-0.17;-0.054;-0.48;0.332;-0.445;0.071;-0.127;-0.665;-0.353;-0.478;-0.225;0.332;-0.17;-0.358;-0.177;0.202;0.216;-0.005;0.126;-0.314;-0.793;-0.126;-0.263;-0.023;0.071;0.02;0.396;-0.626;-0.302;1.301;nan 0.958;0.961;0.962;0.926;0.964;0.933;0.967;0.982;0.973;0.961;0.951;0.954;0.943;0.927;0.853;0.705;0.954;0.941;0.948;0.967;0.948;0.967;0.959;0.962;0.945;0.962;0.958;0.972;0.947;0.953;0.936;0.989;0.955;0.947;0.971;0.977;0.923;0.979;0.967;0.954;0.958;0.961;0.965;0.956;0.976;0.954;0.84;0.896 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.49;11.37;13.14;14.85;13.52;13.38;13.33;12.08;16.41;17.01;16.49;12.78;12.56;12.25;12.32;13.74;15.36;15.66;15.57;16.35;15.55;18.3;18.18;13.77;13.14;12.88;13.92;16.2;19.97;24.8;28.32;28.87;30.82;30.03;11.72;9.61;9.91;10.49;9.06;11.06;9.17;8.51;9.0;9.26;10.3;13.55;14.02;14.09;17.78;19.89;19.77;8.56;7.57;6.27;9.45;8.9;8.31;7.39;8.13;8.32;9.31;13.79;7.96;7.9;8.13;9.75;8.84;8.09;7.1;6.77;7.14;9.52;7.87;7.9;8.09;8.06;8.45;9.51;7.57;7.92;18.43;16.15;15.62;17.18;15.18;12.46;15.14;14.71;15.82;15.17;14.88;19.9;21.23;20.07;26.6;14.07;15.13;14.36;15.51;14.64;17.19;16.43;15.78;18.09;14.36;15.2;18.21;19.17;15.59;20.8;24.99;26.16;28.23;27.49;30.31;33.54;30.36;25.74;26.74;27.1;26.96;27.87;27.95;31.37;33.74;34.78;32.93;33.45;13.33;11.0;10.95;10.84;11.25;12.33;15.94;8.16;11.07;11.39;12.73;12.91;10.29;14.16;12.38;13.39;15.32;15.58;14.86;18.0;14.12;14.19;14.53;14.04;12.23;12.01;10.33;9.51;9.74;10.44;10.89;10.92;14.65;15.27;15.85;17.16;17.55;18.78;20.54;20.65;14.92;13.48;13.16;13.14;13.09;14.13;14.22;13.3;12.25;12.2;11.32;14.93;12.57;13.94;14.85;14.45;10.94;9.29;11.25;12.23;10.0;11.25;9.66;12.27;11.14;11.38;12.72;14.67;13.52;9.93;9.28;8.42;10.5;11.93;13.35;11.19;14.6;9.57;9.41;9.72;11.65;9.7;8.56;7.76;9.71;10.21;11.49;11.87;9.99;14.82;12.9;12.25;11.02;11.25;12.76;13.23;15.13;9.72;10.31;10.41;10.59;12.62;12.02;12.8;13.68;10.2;9.58;7.33;8.01;10.92;11.44;16.29;16.01;15.69;7.26;6.11;7.6;8.42;6.36;8.29;8.1;7.69;7.86;8.38;9.1;9.8;11.91;9.24;6.83;6.89;8.43;9.5;8.2;7.45;6.57;6.66;7.74;7.45;7.46;9.14;8.07;7.42;6.15;7.77;10.32;7.07;8.03;9.06;9.34;10.55;11.74;14.75;21.44;25.78;20.16;8.09;8.02;7.83;7.93;8.75;11.96;11.45;13.81;8.55;7.98;8.7;10.58;8.14;9.56;8.91;10.24;10.46;12.08;14.06;8.69;10.01;12.01;9.86;12.97;11.44;12.56;14.9;6.8;6.8;6.97;7.81;8.16;11.56;8.09;6.82;7.63;9.32;8.58;10.16;9.76;9.89;8.03;8.3;8.13;9.32;9.04;9.7;13.55;10.76;11.7;11.18;11.88;7.62;7.38;8.73;11.2;10.16;9.72;10.04;9.51;10.37;9.86;13.3;13.18;9.81;9.4;9.92;12.09;9.41;15.96;15.33;13.34;12.25;18.33;22.99;27.3;33.17;35.17;36.97;36.37;23.28;28.43;22.67;21.16;21.73;24.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;8;13;12;7;12;6;7;12;8;8;9;10;6;9;12;9;8;6;13;9;9;9;5;10;9;8;7;9;8;10;7;9;6;9;6;10;9;8;13;7;9;12;6;8;6;12;6 4;7;12;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;6;8;11;5;7;5;11;6 4;7;12;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;6;8;11;5;7;5;11;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LSZ_B:GLY.7-.;3LSZ_B:VAL.8-.;3LSZ_B:TYR.9-.;3LSZ_B:ARG.10-.;3LSZ_B:SER.11-.;3LSZ_B:ARG.12-.;3LSZ_B:ALA.13-.;3LSZ_B:SER.14-.;3LSZ_B:ARG.15-.;3LSZ_B:PRO.16-.;3LSZ_B:VAL.32-.;3LSZ_B:ILE.33-.;3LSZ_B:GLN.34-.;3LSZ_B:ALA.35-.;3LSZ_B:ASN.36-.;3LSZ_B:ARG.37-.;3LSZ_B:ASN.49-.;3LSZ_B:THR.50-.;3LSZ_B:ALA.51-.;3LSZ_B:TYR.55-.;3LSZ_B:LEU.56-.;3LSZ_B:ASN.59-.;3LSZ_B:LEU.61-.;3LSZ_B:GLY.62-.;3LSZ_B:GLN.63-.;3LSZ_B:ILE.64-.;3LSZ_B:PRO.65-.;3LSZ_B:CYS.66-.;3LSZ_B:LEU.74-.;3LSZ_B:THR.75-.;3LSZ_B:GLU.76-.;3LSZ_B:SER.77-.;3LSZ_B:LEU.78-.;3LSZ_B:ALA.79-.;3LSZ_B:ILE.80-.;3LSZ_B:ALA.111-.;3LSZ_B:GLU.115-.;3LSZ_B:LEU.119-.;3LSZ_B:THR.178-.;3LSZ_B:TYR.181-.;3LSZ_D:SER.105-.;3LSZ_D:LEU.108-.;3LSZ_D:PHE.109-.;3LSZ_D:ALA.111-.;3LSZ_D:THR.112-.;3LSZ_D:ALA.113-.;3LSZ_D:ARG.148-.;3LSZ_I:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 12.86;17.31;17.96;14.72;12.86;18.66;17.15;19.34;15.76;18.42;17.96;19.98;12.81;18.6;19.21;21.82;24.96;28.7;27.85;30.49 12.860000610351562;17.309999465942383;17.959999084472656;14.720000267028809;12.860000610351562;18.65999984741211;17.149999618530273;19.34000015258789;15.760000228881836;18.420000076293945;17.959999084472656;19.979999542236328;12.8100004196167;18.600000381469727;19.21000099182129;21.81999969482422;24.959999084472656;28.700000762939453;27.849998474121094;30.489999771118164 11.40999984741211;11.140000343322754;10.59000015258789;10.545000076293945;10.40999984741211;12.860000610351562;12.8100004196167;13.980000019073486;14.929999351501465;13.080000400543213;14.020000457763672;14.225000381469727;13.550000190734863;14.079999923706055;13.140000343322754;14.904999732971191;15.355000019073486;15.150000095367432;15.170000076293945;15.164999961853027 False 20.0 20.0 0.0 0.3452024459838867 2.564681053161621 1.7 0.23 0.21 11.3 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.83 5.8 7270.0 1.6237090504707856 17.144360463917664 15.550000190734863 1.7 1.7 ? 3LSZ True 0.02 False True 3LSZ_GSH_G 3lsz 2010-02-14 tetrameric X-RAY DIFFRACTION TRANSFERASE 6.5 1.7 3lsz__1__1.B_1.D__1.G 3lsz 1 artifact 25 16 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.G B 2 3lsz__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 52.005849999999995;53.29105;15.800250000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 16 1.B_12_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.B_12_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_63_type:hydrophobic_contacts;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_112_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.R;1.P D;B 5;5 1.B_15_12;1.B_64_61;1.B_50_47;1.B_78_75;1.B_76_73;1.B_12_9;1.B_63_60;1.B_77_74;1.D_112_107 1.B_10_7;1.B_11_8;1.B_12_9;1.B_13_10;1.B_15_12;1.B_34_31;1.B_35_32;1.B_36_33;1.B_50_47;1.B_51_48;1.B_61_58;1.B_62_59;1.B_63_60;1.B_64_61;1.B_65_62;1.B_75_72;1.B_76_73;1.B_77_74;1.B_78_75;1.B_80_77;1.B_115_112;1.B_181_178;1.D_108_103;1.D_112_107;1.D_148_143 15.0 2.69 12.0 1.25 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['19.02', '19.56'] ['8.41', '7.07'] ['0.40', '0.73'] ['3.99', '2.83'] ['155.00', '-25.10'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['5.08', '-2.08', '3.19', '6.37'] ['1.33', '1.47', '1.56', '1.36'] Pass GSH -1158890 45 3LSZ__J__GSH 0.895 0.117 22.41 1.0 20.0 1.0 C 300.0 J 2.0 . True 0.072;0.104;0.08;0.098;0.085;0.081;0.152;0.103;0.087;0.104;0.147;0.088;0.084;0.082;0.076;0.073;0.079;0.094;0.103;0.099;0.081;0.157;0.112;0.084;0.088;0.125;0.09;0.071;0.072;0.082;0.055;0.066;0.078;0.078;0.088;0.095;0.079;0.095;0.066;0.109;0.085;0.082;0.101;0.12;0.095;0.075;0.083;0.236 -0.465;0.175;-0.289;0.194;-0.148;-0.189;0.602;0.264;-0.183;0.415;0.519;-0.158;-0.529;-0.167;-0.388;-0.712;-0.295;0.0;0.155;-0.246;-0.189;1.002;-0.063;-0.302;-0.083;0.802;0.035;-0.688;-0.516;-0.401;-0.674;-0.799;-0.513;-0.315;0.213;-0.06;-0.278;-0.476;-0.581;0.306;-0.099;-0.406;0.261;-0.108;-0.06;-0.365;-0.154;2.896 0.976;0.954;0.973;0.971;0.971;0.956;0.911;0.936;0.931;0.904;0.87;0.946;0.958;0.96;0.942;0.958;0.932;0.9;0.928;0.904;0.927;0.842;0.876;0.948;0.92;0.911;0.95;0.952;0.956;0.949;0.97;0.951;0.964;0.966;0.947;0.926;0.95;0.948;0.986;0.936;0.968;0.977;0.962;0.907;0.953;0.95;0.945;0.728 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.21;7.69;7.33;9.29;7.36;12.71;7.81;8.42;7.71;10.83;8.84;9.24;11.64;10.48;8.17;7.5;7.34;10.07;8.44;9.58;10.22;7.77;9.75;8.34;8.96;7.03;7.44;8.69;11.18;7.83;9.21;9.44;9.66;11.36;11.59;12.22;13.04;9.14;9.49;8.02;9.28;8.55;14.88;15.09;13.28;13.99;18.09;22.48;25.2;26.67;28.52;28.93;28.44;16.85;17.67;18.19;18.56;19.18;20.58;20.88;20.55;20.98;20.88;21.83;20.23;19.87;19.52;19.1;20.6;21.4;21.63;20.88;23.27;22.73;24.16;24.54;17.59;18.62;17.34;16.9;19.8;24.71;27.7;32.36;34.26;34.16;35.71;16.64;15.66;14.17;14.92;14.89;13.55;14.09;13.5;11.73;11.04;14.88;18.71;19.86;19.39;21.78;20.16;20.06;12.23;10.99;12.2;13.27;12.66;12.42;13.33;11.97;12.84;13.73;17.09;12.1;11.21;11.31;12.09;13.76;12.7;11.92;11.43;11.44;9.68;10.69;11.91;12.37;13.13;14.36;13.04;12.21;12.03;24.08;21.23;21.36;20.47;20.27;18.54;16.71;21.3;21.4;21.47;21.02;23.5;23.46;23.47;25.43;21.5;21.81;23.16;22.07;22.05;20.57;21.36;19.68;19.18;23.83;25.69;27.07;28.47;25.01;28.22;29.63;30.09;31.94;30.93;31.96;33.85;34.53;29.31;29.27;29.6;30.52;28.4;28.24;26.89;26.63;26.68;24.95;26.08;22.49;21.88;21.69;20.18;23.06;22.61;22.22;25.15;20.09;19.91;18.96;19.09;19.72;18.87;18.44;19.88;20.1;20.95;20.73;21.71;15.27;14.41;13.68;13.17;13.85;15.69;14.96;14.0;13.85;12.55;14.01;13.96;14.05;15.9;16.18;16.45;17.94;18.8;19.03;20.91;17.12;17.95;17.52;16.89;16.71;18.66;17.54;17.69;17.13;17.27;16.5;17.25;17.76;18.39;16.88;18.2;16.35;15.08;15.01;15.39;15.55;15.12;14.96;14.82;15.93;15.98;16.98;17.17;17.9;14.45;13.48;13.2;14.05;13.69;15.89;15.21;16.2;12.86;12.07;14.02;13.81;12.65;12.52;11.8;13.13;13.96;13.33;13.41;15.88;22.69;16.76;16.31;15.51;14.46;16.67;16.12;17.67;17.32;14.48;12.89;13.6;14.85;11.82;12.99;12.53;12.42;10.53;9.74;9.59;12.74;12.19;17.17;15.54;15.45;10.95;10.28;10.64;10.6;11.33;12.29;10.09;10.04;10.31;11.81;10.15;11.9;13.09;13.31;9.5;8.53;8.94;11.57;10.62;8.63;8.87;9.54;10.49;9.18;9.05;10.18;7.96;9.49;10.98;11.29;12.78;10.64;10.26;13.33;12.59;13.22;14.04;19.76;24.41;29.81;23.45;13.53;15.13;15.83;15.61;15.41;18.83;18.09;19.34;12.46;11.67;11.36;11.14;11.24;12.14;12.85;13.14;15.66;16.33;16.9;16.96;17.9;19.1;19.25;21.17;21.59;23.15;23.3;31.85;31.16;30.92;30.87;31.53;31.26;31.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;12;6;8;6;12;5;8;13;12;7;12;6;7;12;8;8;9;10;6;9;12;9;8;6;13;9;9;9;5;10;9;8;7;9;8;10;7;9;6;9;6;10;9;8;13;8 6;8;11;5;7;5;11;4;7;12;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;7 6;8;11;5;7;5;11;4;7;12;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LSZ_A:SER.105-.;3LSZ_A:LEU.108-.;3LSZ_A:PHE.109-.;3LSZ_A:ALA.111-.;3LSZ_A:THR.112-.;3LSZ_A:ALA.113-.;3LSZ_A:ARG.148-.;3LSZ_C:GLY.7-.;3LSZ_C:VAL.8-.;3LSZ_C:TYR.9-.;3LSZ_C:ARG.10-.;3LSZ_C:SER.11-.;3LSZ_C:ARG.12-.;3LSZ_C:ALA.13-.;3LSZ_C:SER.14-.;3LSZ_C:ARG.15-.;3LSZ_C:PRO.16-.;3LSZ_C:VAL.32-.;3LSZ_C:ILE.33-.;3LSZ_C:GLN.34-.;3LSZ_C:ALA.35-.;3LSZ_C:ASN.36-.;3LSZ_C:ARG.37-.;3LSZ_C:ASN.49-.;3LSZ_C:THR.50-.;3LSZ_C:ALA.51-.;3LSZ_C:TYR.55-.;3LSZ_C:LEU.56-.;3LSZ_C:ASN.59-.;3LSZ_C:LEU.61-.;3LSZ_C:GLY.62-.;3LSZ_C:GLN.63-.;3LSZ_C:ILE.64-.;3LSZ_C:PRO.65-.;3LSZ_C:CYS.66-.;3LSZ_C:LEU.74-.;3LSZ_C:THR.75-.;3LSZ_C:GLU.76-.;3LSZ_C:SER.77-.;3LSZ_C:LEU.78-.;3LSZ_C:ALA.79-.;3LSZ_C:ILE.80-.;3LSZ_C:ALA.111-.;3LSZ_C:GLU.115-.;3LSZ_C:LEU.119-.;3LSZ_C:THR.178-.;3LSZ_C:TYR.181-.;3LSZ_D:PRO.133-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 22.26;21.14;20.62;17.75;15.63;21.27;20.44;21.52;18.55;19.71;20.68;21.16;19.83;20.69;23.71;24.19;26.41;29.94;32.03;30.62 22.260000228881836;21.14000129699707;20.6200008392334;17.75;15.630000114440918;21.270000457763672;20.440000534057617;21.520000457763672;18.549999237060547;19.71000099182129;20.68000030517578;21.15999984741211;19.829999923706055;20.690000534057617;23.71000099182129;24.190000534057617;26.40999984741211;29.940000534057617;32.029998779296875;30.6200008392334 12.925000190734863;13.199999809265137;13.255000114440918;13.394999980926514;13.199999809265137;15.285000324249268;15.449999809265137;16.684999465942383;18.440000534057617;16.979999542236328;18.170000076293945;19.024999618530273;18.549999237060547;18.549999237060547;17.994999885559082;20.09000015258789;20.6850004196167;20.625;21.020000457763672;20.15999984741211 False 20.0 20.0 0.0 0.3428328037261963 2.564681053161621 1.7 0.23 0.21 11.3 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.83 5.8 7270.0 1.6237090504707856 17.144360463917664 15.550000190734863 1.7 1.7 ? 3LSZ True 0.02 False True 3LSZ_GSH_J 3lsz 2010-02-14 tetrameric X-RAY DIFFRACTION TRANSFERASE 6.5 1.7 3lsz__1__1.A_1.C__1.J 3lsz 1 artifact 25 12 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.J C 2 3lsz__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 90.30900000000001;58.80414999999999;34.1781 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 1.C_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_12_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.C_12_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_50_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_148_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.A;1.C A;C 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.Q C 5 1.A_148_146;1.A_112_110;1.C_64_62;1.C_12_10;1.C_77_75;1.C_15_13;1.C_76_74;1.C_78_76;1.C_50_48 1.A_108_106;1.A_112_110;1.A_148_146;1.C_10_8;1.C_11_9;1.C_12_10;1.C_13_11;1.C_15_13;1.C_34_32;1.C_35_33;1.C_36_34;1.C_50_48;1.C_51_49;1.C_61_59;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_75_73;1.C_76_74;1.C_77_75;1.C_78_76;1.C_80_78;1.C_115_113;1.C_181_179 15.0 2.66 12.0 1.29 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['25.96', '26.47'] ['7.72', '6.54'] ['0.98', '0.09'] ['0.68', '0.62'] ['147.98', '-32.11'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['5.24', '-2.32', '3.34', '5.87'] ['1.33', '1.46', '1.56', '1.35'] ['CA2,C2,N3'] ['366'] ['116.54'] ['2.02'] ['0.04'] ['2.32'] ['121.22'] Pass GSH -1158892 47 3LSZ__L__GSH 0.922 0.118 20.09 1.0 20.0 1.0 D 300.0 L 2.0 . True 0.093;0.1;0.079;0.095;0.071;0.076;0.085;0.071;0.066;0.131;0.071;0.102;0.07;0.068;0.073;0.076;0.078;0.078;0.08;0.074;0.123;0.067;0.057;0.094;0.059;0.077;0.057;0.112;0.065;0.069;0.073;0.077;0.074;0.089;0.092;0.103;0.08;0.14;0.082;0.117;0.107;0.108;0.088;0.078;0.085;0.147 -0.062;0.071;-0.317;0.126;-0.452;-0.302;-0.512;-0.361;-0.731;0.253;-0.485;-0.23;-0.437;-0.542;-0.712;-0.356;-0.418;-0.513;-0.564;-0.347;0.395;-0.812;-0.784;0.048;-0.685;-0.317;-0.784;0.385;-0.479;-0.749;-0.647;-0.335;-0.196;-0.217;0.004;-0.358;-0.312;1.118;-0.167;0.529;0.396;-0.284;-0.243;-0.3;-0.1;nan 0.965;0.965;0.974;0.977;0.961;0.968;0.963;0.959;0.973;0.909;0.971;0.947;0.961;0.981;0.97;0.962;0.957;0.949;0.97;0.955;0.858;0.955;0.961;0.931;0.967;0.952;0.984;0.938;0.964;0.972;0.971;0.954;0.975;0.963;0.958;0.942;0.98;0.949;0.97;0.982;0.956;0.918;0.952;0.951;0.952;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.83;6.69;6.99;7.94;7.66;11.86;8.14;7.0;6.34;9.1;7.1;7.44;9.53;7.99;7.01;6.04;6.65;8.58;5.43;8.0;8.98;8.45;10.71;9.83;8.22;7.42;6.15;7.77;10.32;7.07;8.88;9.61;9.26;12.17;9.56;11.87;10.17;8.96;7.35;7.45;10.23;8.79;10.92;10.74;9.15;9.9;12.42;17.33;20.61;20.43;22.64;23.92;20.71;10.13;10.26;11.93;15.83;13.04;12.83;12.08;13.09;13.78;14.94;13.31;11.5;12.3;9.7;11.06;15.33;21.15;25.26;29.69;31.79;32.17;31.78;9.25;9.0;7.22;9.08;9.47;8.87;8.56;7.09;7.02;8.45;6.79;10.07;10.19;10.73;12.58;13.99;12.87;7.75;6.9;7.01;8.76;8.27;8.0;7.24;6.95;7.76;8.68;11.66;7.21;7.19;6.92;9.36;7.8;8.88;9.11;9.91;10.45;8.02;8.81;7.42;7.19;6.71;8.47;8.23;6.75;6.4;16.16;12.39;11.79;13.14;10.7;9.3;11.55;12.18;11.44;10.19;11.23;13.6;13.48;14.26;17.17;10.93;10.36;11.92;13.17;11.46;11.01;11.0;13.94;11.09;12.0;13.12;14.63;14.62;12.38;16.56;18.42;18.47;19.26;21.53;25.23;26.45;30.44;18.49;18.97;19.48;19.81;19.49;18.46;17.93;18.49;18.31;14.74;18.28;11.8;10.87;11.28;11.91;11.74;12.13;13.56;13.3;11.29;11.04;12.57;12.71;10.69;10.73;10.4;13.42;13.4;13.72;13.95;15.66;13.09;11.03;10.03;11.91;12.37;9.79;10.17;12.04;9.88;10.48;10.58;10.59;11.86;10.97;11.73;11.12;10.19;8.26;11.51;8.71;11.73;11.68;11.58;12.79;12.99;14.88;16.64;14.63;10.09;10.32;10.22;11.79;10.02;8.97;9.3;11.07;10.35;13.01;11.99;12.58;13.36;9.08;7.67;7.01;8.9;8.07;8.22;7.34;9.17;8.7;8.07;9.59;10.33;8.55;7.54;7.45;8.82;9.82;10.32;10.27;11.72;18.27;10.41;8.71;8.83;10.76;9.06;11.5;9.45;10.85;8.6;7.94;9.2;11.54;9.53;10.97;9.7;9.14;9.73;8.41;9.4;10.62;12.0;15.05;13.44;14.12;8.64;6.24;6.89;8.42;7.65;8.84;7.33;7.39;7.85;9.42;8.19;9.28;11.09;8.46;7.96;6.98;8.15;8.36;8.35;7.57;6.86;7.23;8.65;5.6;7.3;7.35;5.92;7.62;7.38;8.73;11.2;10.16;10.95;11.17;11.64;10.27;14.4;18.92;20.71;25.05;19.73;10.83;12.65;13.89;14.03;14.01;14.54;16.03;16.17;9.0;9.07;9.51;12.44;10.31;11.57;12.09;11.68;13.25;14.06;15.8;15.12;17.24;16.33;17.44;17.01;16.28;18.23;18.98;24.12;23.86;22.59;22.22;21.01;19.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;12;6;8;6;12;5;8;12;7;12;6;7;12;8;8;9;10;6;9;12;9;8;6;13;9;9;5;10;9;8;7;9;8;10;7;9;6;9;6;10;9;8;13;6 6;8;11;5;7;5;11;4;7;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;6 6;8;11;5;7;5;11;4;7;11;6;11;5;6;11;7;7;8;9;5;8;11;8;7;5;12;8;8;4;9;8;7;6;8;7;9;6;8;5;8;5;9;8;7;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LSZ_B:SER.105-.;3LSZ_B:LEU.108-.;3LSZ_B:PHE.109-.;3LSZ_B:ALA.111-.;3LSZ_B:THR.112-.;3LSZ_B:ALA.113-.;3LSZ_B:ARG.148-.;3LSZ_D:GLY.7-.;3LSZ_D:VAL.8-.;3LSZ_D:ARG.10-.;3LSZ_D:SER.11-.;3LSZ_D:ARG.12-.;3LSZ_D:ALA.13-.;3LSZ_D:SER.14-.;3LSZ_D:ARG.15-.;3LSZ_D:PRO.16-.;3LSZ_D:VAL.32-.;3LSZ_D:ILE.33-.;3LSZ_D:GLN.34-.;3LSZ_D:ALA.35-.;3LSZ_D:ASN.36-.;3LSZ_D:ARG.37-.;3LSZ_D:ASN.49-.;3LSZ_D:THR.50-.;3LSZ_D:ALA.51-.;3LSZ_D:TYR.55-.;3LSZ_D:ASN.59-.;3LSZ_D:LEU.61-.;3LSZ_D:GLY.62-.;3LSZ_D:GLN.63-.;3LSZ_D:ILE.64-.;3LSZ_D:PRO.65-.;3LSZ_D:CYS.66-.;3LSZ_D:LEU.74-.;3LSZ_D:THR.75-.;3LSZ_D:GLU.76-.;3LSZ_D:SER.77-.;3LSZ_D:LEU.78-.;3LSZ_D:ALA.79-.;3LSZ_D:ILE.80-.;3LSZ_D:ALA.111-.;3LSZ_D:GLU.115-.;3LSZ_D:LEU.119-.;3LSZ_D:THR.178-.;3LSZ_D:TYR.181-.;3LSZ_N:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 17.71;19.45;17.45;12.78;14.98;19.68;18.31;19.18;14.53;18.37;18.8;18.55;15.87;17.51;19.2;21.26;26.0;30.13;34.44;27.66 17.71000099182129;19.44999885559082;17.44999885559082;12.779999732971191;14.979999542236328;19.68000030517578;18.309999465942383;19.18000030517578;14.529999732971191;18.369998931884766;18.799999237060547;18.549999237060547;15.869999885559082;17.510000228881836;19.200000762939453;21.260000228881836;26.0;30.130001068115234;34.44000244140625;27.65999984741211 10.180000305175781;10.069999694824219;9.610000610351562;9.529999732971191;9.729999542236328;10.630000114440918;10.630000114440918;11.09000015258789;13.989999771118164;10.710000038146973;11.0600004196167;11.229999542236328;11.079999923706055;11.15999984741211;11.660000801086426;12.574999809265137;12.789999961853027;13.065000534057617;13.120000839233398;13.420000076293945 False 20.0 20.0 0.0 0.3216595649719238 2.564681053161621 1.7 0.23 0.21 11.3 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.83 5.8 7270.0 1.6237090504707856 17.144360463917664 15.550000190734863 1.7 1.7 ? 3LSZ True 0.02 False True 3LSZ_GSH_L 3lsz 2010-02-14 tetrameric X-RAY DIFFRACTION TRANSFERASE 6.5 1.7 3lsz__1__1.B_1.D__1.L 3lsz 1 artifact 24 13 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.L D 2 3lsz__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 58.73355;37.27485;33.04710000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 13 1.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_12_type:hydrogen_bonds__donortype:O.co2__acceptortype:Ng+__protisdon:False__sidechain:True;1.D_12_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.D_63_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_148_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.B_148_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.B;1.D B;D 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q3IZT6 1.R D 5 1.B_148_145;1.D_64_59;1.D_12_9;1.D_63_58;1.D_77_72;1.D_15_12;1.D_76_71;1.D_78_73 1.B_108_105;1.B_112_109;1.B_148_145;1.D_10_7;1.D_11_8;1.D_12_9;1.D_13_10;1.D_15_12;1.D_34_31;1.D_35_32;1.D_36_33;1.D_50_45;1.D_51_46;1.D_61_56;1.D_62_57;1.D_63_58;1.D_64_59;1.D_65_60;1.D_75_70;1.D_76_71;1.D_77_72;1.D_78_73;1.D_115_110;1.D_181_176 15.0 2.71 12.0 1.32 15.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['1178', '1624', '348'] ['32.45', '33.90', '36.61'] ['7.12', '6.00', '14.00'] ['5.56', '4.87', '1.21'] ['0.25', '0.37', '4.60'] ['141.44', '-39.61', '131.65'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['5.19', '-2.13', '3.75', '6.02'] ['1.33', '1.47', '1.57', '1.35'] ['CA2,C2,N3'] ['366'] ['116.54'] ['2.02'] ['0.48'] ['2.58'] ['121.74'] Pass GSH -1170975 68 2PVQ__D__GSH 0.649 0.231 37.89 0.7 20.0 1.0 A 5204.0 D 3.0 . True 0.145;0.111;0.095;0.058;0.115;0.095;0.083;0.19;0.138;0.119;0.091;0.074;0.096;0.142;0.106;0.088;0.082;0.137;0.121;0.121;0.113;0.161;0.265;0.155;0.133;0.12;0.087;0.083;0.095;0.158;0.111;0.193 -0.016;0.062;-0.127;-0.896;0.265;-0.253;-0.653;1.74;-0.118;0.302;-0.224;-0.76;-0.174;0.452;-0.065;-0.285;-0.407;0.74;0.213;0.338;0.018;1.297;3.32;1.195;0.551;0.183;-0.27;-0.419;-0.127;0.458;-0.428;1.808 0.906;0.964;0.967;0.97;0.969;0.956;0.969;0.905;0.914;0.891;0.972;0.95;0.942;0.976;0.93;0.941;0.906;0.888;0.89;0.883;0.889;0.861;0.753;0.968;0.959;0.942;0.944;0.931;0.881;0.92;0.845;0.801 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.44;26.75;26.45;24.56;28.45;32.04;36.15;39.07;41.34;26.91;27.03;27.72;28.67;28.82;28.31;30.02;27.35;27.4;26.31;27.85;24.86;23.96;23.58;22.87;24.45;21.9;21.06;19.92;20.89;22.15;20.18;18.76;18.36;17.95;21.02;22.71;17.97;18.52;17.85;16.84;20.33;21.56;21.88;24.16;33.6;34.78;35.92;37.0;35.14;35.07;35.42;35.38;31.69;30.39;28.77;28.19;30.53;32.53;32.7;34.66;35.42;22.3;23.23;22.99;25.42;21.52;21.51;20.12;18.63;21.93;21.12;21.26;21.0;21.3;23.06;24.04;24.46;19.36;18.16;17.68;16.41;18.18;18.22;18.73;16.96;16.57;16.17;15.79;18.05;19.96;21.37;20.25;18.9;20.03;20.7;21.48;19.73;21.65;22.4;23.15;24.52;23.34;20.32;21.8;22.76;23.35;22.45;22.64;23.67;24.78;24.67;23.71;24.5;26.21;27.4;29.65;26.02;26.62;29.64;25.21;28.81;28.92;28.47;27.74;29.17;30.45;31.75;29.38;31.63;30.41;31.98;32.55;34.68;32.3;33.21;34.3;34.76;32.99;33.83;35.22;33.08;33.83;35.19;36.24;37.31;35.07;34.08;35.33;32.6;35.4;32.98;34.74;36.36;38.44;40.38;40.89;37.9;15.37;16.34;17.23;16.74;15.59;17.3;20.2;19.67;21.32;20.19;22.0;24.07;18.92;19.6;20.11;19.5;19.38;19.87;18.03;20.28;21.84;23.01;23.9;22.2;22.12;24.44;22.15;24.4;24.58;23.75;23.18;22.86;22.84;23.61;23.94;22.22;22.01;22.76;23.27;22.08;23.44;24.73;25.08;25.73;26.75;26.23;26.17;26.6;26.83;25.71;26.34;26.9;26.97;26.68;28.4;32.6;34.3;33.97;31.96;33.45;35.58;36.53;33.05;30.37;29.51;27.75;25.22;39.42;40.25;41.83;42.45;39.45;37.91;37.76;37.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;5;6;6;7;9;9;10;5;6;8;8;9;11;6;6;12;7;5;9;12;6;13;8;9;5;15;5;10;10;9 9;7;4;5;5;6;8;8;9;4;5;7;7;8;10;5;5;11;6;4;8;11;5;12;7;8;4;14;4;9;9;8 9;7;4;5;5;6;8;8;9;4;5;7;7;8;10;5;5;11;6;4;8;11;5;12;7;8;4;14;4;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PVQ_A:LYS.6-.;2PVQ_A:VAL.7-.;2PVQ_A:GLY.8-.;2PVQ_A:ALA.9-.;2PVQ_A:ALA.10-.;2PVQ_A:SER.11-.;2PVQ_A:LEU.12-.;2PVQ_A:LEU.32-.;2PVQ_A:LYS.35-.;2PVQ_A:GLY.50-.;2PVQ_A:ALA.51-.;2PVQ_A:VAL.52-.;2PVQ_A:PRO.53-.;2PVQ_A:ASN.66-.;2PVQ_A:HIS.105-.;2PVQ_A:ALA.106-.;2PVQ_A:ALA.107-.;2PVQ_A:PHE.108-.;2PVQ_A:SER.109-.;2PVQ_A:GLY.110-.;2PVQ_A:LEU.111-.;2PVQ_A:PHE.112-.;2PVQ_A:ALA.113-.;2PVQ_A:TYR.157-.;2PVQ_A:VAL.160-.;2PVQ_A:ILE.161-.;2PVQ_A:GLY.163-.;2PVQ_A:TRP.164-.;2PVQ_A:GLY.167-.;2PVQ_A:GLN.168-.;2PVQ_A:GLU.198-.;2PVQ_A:LEU.200-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 37.81;37.82;38.83;39.53;39.82;36.34;36.96;36.86;39.23;37.25;37.56;37.46;38.38;37.96;36.47;37.31;37.18;37.81;36.85;40.41 37.80999755859375;37.81999969482422;38.82999801635742;39.529998779296875;39.81999969482422;36.34000015258789;36.96000289916992;36.86000061035156;39.22999954223633;37.25;37.560001373291016;37.46000289916992;38.380001068115234;37.96000289916992;36.470001220703125;37.30999755859375;37.18000030517578;37.80999755859375;36.849998474121094;40.40999984741211 35.06999969482422;33.47500228881836;32.790000915527344;28.75;32.040000915527344;32.040000915527344;28.149998664855957;31.630001068115234;32.790000915527344;30.049999237060547;30.44999885559082;31.75;29.170000076293945;26.164999961853027;24.645000457763672;32.599998474121094;34.025001525878906;31.630001068115234;26.74000072479248;29.550000190734863 True 20.0 20.0 0.0 0.1546862125396728 0.2546725273132324 1.8 0.2477 0.1976 10.89 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 3.48 1785.0 1.871232797799765 25.57860039297686 23.89999961853028 1.803 1.803 3.51 2PVQ True 0.0501 False False 2PVQ_GSH_D 2pvq 2007-05-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.803 2pvq__1__1.A__1.D 2pvq 1 artifact 16 4 1.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 1.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 1.D A 3 2pvq__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 42.52675000000001;4.249499999999999;51.537699999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 16 4 1.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_6_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_105_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 1.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 1.E A 4 1.A_6_5;1.A_105_104;1.A_109_108 1.A_6_5;1.A_7_6;1.A_8_7;1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_51_50;1.A_52_51;1.A_53_52;1.A_105_104;1.A_108_107;1.A_109_108;1.A_110_109;1.A_112_111;1.A_164_163 15.0 3.42 18.0 1.47 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['47', '367', '928', '1831', '3545', '1178', '1624', '843'] ['43.03', '45.98', '31.10', '31.85', '80.94', '165.05', '165.20', '57.18'] ['27.27', '25.82', '5.94', '6.23', '30.53', '10.23', '8.90', '35.70'] ['6.98', '2.34', '9.67', '4.29', '26.64', '0.92', '2.82', '10.32'] ['4.26', '1.91', '0.11', '0.16', '0.00', '0.34', '0.25', '0.00'] ['-86.51', '-92.05', '142.75', '-37.48', '12.19', '7.93', '-171.61', '42.67'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['7201', '10000', '10000', '9832'] ['1.22', '1.23', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['6.20', '8.02', '8.39', '5.38'] ['1.41', '1.39', '1.40', '1.40'] ['CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'O32,C3,CA3'] ['93', '29', '372', '303'] ['110.30', '113.84', '113.04', '112.74'] ['2.38', '2.33', '2.23', '3.47'] ['0.53', '1.55', '0.46', '0.36'] ['-2.60', '-2.42', '-3.60', '2.35'] ['104.10', '108.19', '104.99', '120.91'] ['O31', 'O31', 'O31', 'HB22', 'HB22', 'C3', 'C3', 'HA2', 'CA2', 'CA2', 'CB2', 'SG2', 'C2', 'OE1', 'OE1', 'HA31', 'O2', 'CA3'] ['1.48', '2.30', '2.63', '1.48', '1.72', '2.00', '2.59', '2.00', '2.59', '2.63', '2.30', '2.37', '2.51', '2.51', '2.30', '2.06', '2.30', '2.64'] ['1.11', '0.77', '0.46', '1.11', '0.55', '0.91', '0.80', '0.91', '0.80', '0.46', '0.77', '0.64', '0.58', '0.58', '0.50', '0.56', '0.50', '0.46'] ['0', '3', '25', '0', '16', '1', '2', '1', '2', '25', '3', '9', '13', '13', '20', '14', '20', '24'] yes ['CA1'] ['WRONG HAND'] yes 0.0 11.0 Fail GSH -1170978 71 2PVQ__D__GSH 0.649 0.231 37.89 0.7 20.0 1.0 A 5204.0 D 3.0 . True 0.145;0.111;0.095;0.058;0.115;0.095;0.083;0.19;0.138;0.119;0.091;0.074;0.096;0.142;0.106;0.088;0.082;0.137;0.121;0.121;0.113;0.161;0.265;0.155;0.133;0.12;0.087;0.083;0.095;0.158;0.111;0.193 -0.016;0.062;-0.127;-0.896;0.265;-0.253;-0.653;1.74;-0.118;0.302;-0.224;-0.76;-0.174;0.452;-0.065;-0.285;-0.407;0.74;0.213;0.338;0.018;1.297;3.32;1.195;0.551;0.183;-0.27;-0.419;-0.127;0.458;-0.428;1.808 0.906;0.964;0.967;0.97;0.969;0.956;0.969;0.905;0.914;0.891;0.972;0.95;0.942;0.976;0.93;0.941;0.906;0.888;0.89;0.883;0.889;0.861;0.753;0.968;0.959;0.942;0.944;0.931;0.881;0.92;0.845;0.801 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.44;26.75;26.45;24.56;28.45;32.04;36.15;39.07;41.34;26.91;27.03;27.72;28.67;28.82;28.31;30.02;27.35;27.4;26.31;27.85;24.86;23.96;23.58;22.87;24.45;21.9;21.06;19.92;20.89;22.15;20.18;18.76;18.36;17.95;21.02;22.71;17.97;18.52;17.85;16.84;20.33;21.56;21.88;24.16;33.6;34.78;35.92;37.0;35.14;35.07;35.42;35.38;31.69;30.39;28.77;28.19;30.53;32.53;32.7;34.66;35.42;22.3;23.23;22.99;25.42;21.52;21.51;20.12;18.63;21.93;21.12;21.26;21.0;21.3;23.06;24.04;24.46;19.36;18.16;17.68;16.41;18.18;18.22;18.73;16.96;16.57;16.17;15.79;18.05;19.96;21.37;20.25;18.9;20.03;20.7;21.48;19.73;21.65;22.4;23.15;24.52;23.34;20.32;21.8;22.76;23.35;22.45;22.64;23.67;24.78;24.67;23.71;24.5;26.21;27.4;29.65;26.02;26.62;29.64;25.21;28.81;28.92;28.47;27.74;29.17;30.45;31.75;29.38;31.63;30.41;31.98;32.55;34.68;32.3;33.21;34.3;34.76;32.99;33.83;35.22;33.08;33.83;35.19;36.24;37.31;35.07;34.08;35.33;32.6;35.4;32.98;34.74;36.36;38.44;40.38;40.89;37.9;15.37;16.34;17.23;16.74;15.59;17.3;20.2;19.67;21.32;20.19;22.0;24.07;18.92;19.6;20.11;19.5;19.38;19.87;18.03;20.28;21.84;23.01;23.9;22.2;22.12;24.44;22.15;24.4;24.58;23.75;23.18;22.86;22.84;23.61;23.94;22.22;22.01;22.76;23.27;22.08;23.44;24.73;25.08;25.73;26.75;26.23;26.17;26.6;26.83;25.71;26.34;26.9;26.97;26.68;28.4;32.6;34.3;33.97;31.96;33.45;35.58;36.53;33.05;30.37;29.51;27.75;25.22;39.42;40.25;41.83;42.45;39.45;37.91;37.76;37.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;5;6;6;7;9;9;10;5;6;8;8;9;11;6;6;12;7;5;9;12;6;13;8;9;5;15;5;10;10;9 9;7;4;5;5;6;8;8;9;4;5;7;7;8;10;5;5;11;6;4;8;11;5;12;7;8;4;14;4;9;9;8 9;7;4;5;5;6;8;8;9;4;5;7;7;8;10;5;5;11;6;4;8;11;5;12;7;8;4;14;4;9;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PVQ_A:LYS.6-.;2PVQ_A:VAL.7-.;2PVQ_A:GLY.8-.;2PVQ_A:ALA.9-.;2PVQ_A:ALA.10-.;2PVQ_A:SER.11-.;2PVQ_A:LEU.12-.;2PVQ_A:LEU.32-.;2PVQ_A:LYS.35-.;2PVQ_A:GLY.50-.;2PVQ_A:ALA.51-.;2PVQ_A:VAL.52-.;2PVQ_A:PRO.53-.;2PVQ_A:ASN.66-.;2PVQ_A:HIS.105-.;2PVQ_A:ALA.106-.;2PVQ_A:ALA.107-.;2PVQ_A:PHE.108-.;2PVQ_A:SER.109-.;2PVQ_A:GLY.110-.;2PVQ_A:LEU.111-.;2PVQ_A:PHE.112-.;2PVQ_A:ALA.113-.;2PVQ_A:TYR.157-.;2PVQ_A:VAL.160-.;2PVQ_A:ILE.161-.;2PVQ_A:GLY.163-.;2PVQ_A:TRP.164-.;2PVQ_A:GLY.167-.;2PVQ_A:GLN.168-.;2PVQ_A:GLU.198-.;2PVQ_A:LEU.200-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 37.81;37.82;38.83;39.53;39.82;36.34;36.96;36.86;39.23;37.25;37.56;37.46;38.38;37.96;36.47;37.31;37.18;37.81;36.85;40.41 37.80999755859375;37.81999969482422;38.82999801635742;39.529998779296875;39.81999969482422;36.34000015258789;36.96000289916992;36.86000061035156;39.22999954223633;37.25;37.560001373291016;37.46000289916992;38.380001068115234;37.96000289916992;36.470001220703125;37.30999755859375;37.18000030517578;37.80999755859375;36.849998474121094;40.40999984741211 35.06999969482422;33.47500228881836;32.790000915527344;28.75;32.040000915527344;32.040000915527344;28.149998664855957;31.630001068115234;32.790000915527344;30.049999237060547;30.44999885559082;31.75;29.170000076293945;26.164999961853027;24.645000457763672;32.599998474121094;34.025001525878906;31.630001068115234;26.74000072479248;29.550000190734863 True 20.0 20.0 0.0 0.1546862125396728 0.2546725273132324 1.8 0.2477 0.1976 10.89 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 3.48 1785.0 1.871232797799765 25.57860039297686 23.89999961853028 1.803 1.803 3.51 2PVQ True 0.0501 False False 2PVQ_GSH_D 2pvq 2007-05-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.803 2pvq__1__2.A__2.D 2pvq 1 artifact 16 4 2.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 2.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 2.D A 3 2pvq__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 15.846250000000001;4.249499999999999;55.47429999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 16 4 2.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_6_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_105_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 2.A A 1 201 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__P81065 2.E A 4 2.A_105_104;2.A_6_5;2.A_109_108 2.A_6_5;2.A_7_6;2.A_8_7;2.A_9_8;2.A_10_9;2.A_11_10;2.A_32_31;2.A_51_50;2.A_52_51;2.A_53_52;2.A_105_104;2.A_108_107;2.A_109_108;2.A_110_109;2.A_112_111;2.A_164_163 15.0 3.42 18.0 1.47 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['47', '367', '928', '1831', '3545', '1178', '1624', '843'] ['43.03', '45.98', '31.10', '31.85', '80.94', '165.05', '165.20', '57.18'] ['27.27', '25.82', '5.94', '6.23', '30.53', '10.23', '8.90', '35.70'] ['6.98', '2.34', '9.67', '4.29', '26.64', '0.92', '2.82', '10.32'] ['4.26', '1.91', '0.11', '0.16', '0.00', '0.34', '0.25', '0.00'] ['-86.51', '-92.05', '142.75', '-37.48', '12.19', '7.93', '-171.61', '42.67'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['7201', '10000', '10000', '9832'] ['1.22', '1.23', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['6.20', '8.02', '8.39', '5.38'] ['1.41', '1.39', '1.40', '1.40'] ['CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'O32,C3,CA3'] ['93', '29', '372', '303'] ['110.30', '113.84', '113.04', '112.74'] ['2.38', '2.33', '2.23', '3.47'] ['0.53', '1.55', '0.46', '0.36'] ['-2.60', '-2.42', '-3.60', '2.35'] ['104.10', '108.19', '104.99', '120.91'] ['O31', 'O31', 'O31', 'HB22', 'HB22', 'C3', 'C3', 'HA2', 'CA2', 'CA2', 'CB2', 'SG2', 'C2', 'OE1', 'OE1', 'HA31', 'O2', 'CA3'] ['1.48', '2.30', '2.63', '1.48', '1.72', '2.00', '2.59', '2.00', '2.59', '2.63', '2.30', '2.37', '2.51', '2.51', '2.30', '2.06', '2.30', '2.64'] ['1.11', '0.77', '0.46', '1.11', '0.55', '0.91', '0.80', '0.91', '0.80', '0.46', '0.77', '0.64', '0.58', '0.58', '0.50', '0.56', '0.50', '0.46'] ['0', '3', '25', '0', '16', '1', '2', '1', '2', '25', '3', '9', '13', '13', '20', '14', '20', '24'] yes ['CA1'] ['WRONG HAND'] yes 0.0 11.0 Fail GSH -1185087 121 6SPZ__D__GSH 0.805 0.279 81.83 1.0 20.0 1.0 A 301.0 D 3.0 . True 0.125;0.113;0.111;0.113;0.124;0.126;0.116;0.12;0.117;0.094;0.09;0.11;0.109;0.128;0.114 0.154;-0.587;-0.614;-0.312;0.076;0.046;-0.206;-0.492;-0.135;-0.586;-0.848;-0.552;-0.393;0.218;-0.196 0.951;0.951;0.965;0.976;0.973;0.983;0.952;0.942;0.971;0.976;0.974;0.972;0.987;0.975;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.892;36.696;35.806;38.02;37.784;40.273;43.208;40.166;45.392;43.328;45.129;49.324;33.977;33.349;30.952;29.081;33.47;34.974;36.583;36.038;37.463;29.77;30.215;29.79;30.289;30.963;32.982;34.894;35.606;35.55;29.182;29.546;29.401;29.142;30.173;31.912;33.777;32.457;28.318;28.696;27.965;26.827;28.175;29.708;28.938;29.036;30.14;30.407;30.799;28.629;28.569;30.027;30.016;30.413;30.856;29.903;30.07;30.98;31.471;31.079;31.879;32.723;32.282;34.375;30.971;32.889;32.757;32.683;35.213;38.603;38.716;38.977;40.678;31.508;31.377;31.707;29.971;32.219;32.945;32.831;31.929;32.107;32.277;32.856;33.962;34.704;34.817;34.966;33.785;36.087;37.831;38.786;36.738;36.203;37.168;37.332;38.754;38.671;40.392;30.78;30.69;30.876;33.294;31.627;32.77;34.186;34.956;35.16;35.647;34.135;29.85;30.282;30.622;31.037;29.577;30.893;30.297;28.32;29.994;29.295;28.461;28.865;28.695;31.017;31.477;31.12;32.396;32.826;32.711;35.076;27.688;28.628;30.465;29.839;28.817;27.818;27.558 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;10;9;12;8;9;10;8;9;12;12;9;13;8 12;9;9;8;11;7;8;9;7;8;11;11;8;12;7 12;9;9;8;11;7;8;9;7;8;11;11;8;12;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SPZ_A:TYR.11-.;6SPZ_A:GLU.12-.;6SPZ_A:GLU.13-.;6SPZ_A:LEU.66-.;6SPZ_A:PHE.67-.;6SPZ_A:VAL.68-.;6SPZ_A:ASN.69-.;6SPZ_A:GLU.70-.;6SPZ_A:VAL.71-.;6SPZ_A:ASP.72-.;6SPZ_A:ARG.74-.;6SPZ_A:ARG.93-.;6SPZ_A:LEU.94-.;6SPZ_A:TYR.95-.;6SPZ_A:VAL.96-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 93.222;91.139;94.856;100.126;95.513;82.978;76.173;76.597;76.326;74.598;75.556;73.453;74.562;81.352;92.638;75.18;72.567;74.757;73.537;81.4 93.22199249267578;91.13899993896484;94.85600280761719;100.12599182128906;95.51300048828125;82.9780044555664;76.1729965209961;76.59700012207031;76.32599639892578;74.5979995727539;75.55599975585938;73.4530029296875;74.56199645996094;81.35200500488281;92.63800048828125;75.18000030517578;72.56700134277344;74.75700378417969;73.53700256347656;81.4000015258789 74.5979995727539;74.5979995727539;74.5979995727539;74.57999801635742;76.1729965209961;73.49500274658203;37.78400421142578;32.98200225830078;33.13800239562988;32.71099853515625;32.71099853515625;32.71099853515625;32.888999938964844;37.25649833679199;40.16600036621094;31.707000732421875;32.106998443603516;32.702999114990234;34.1349983215332;32.395999908447266 False 20.0 20.0 0.0 0.0732667446136474 0.0799744129180908 2.08 0.24 0.2 2.81 0.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 3.48 1655.0 1.0698300345730476 47.172321958934766 42.880001068115234 2.08 2.08 2.7 6SPZ True 0.0399999999999999 False True 6SPZ_GSH_D 6spz 2019-09-03 trimeric X-RAY DIFFRACTION STRUCTURAL PROTEIN 6.2 2.08 6spz__1__1.A__1.D 6spz 1 artifact 6 3 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-2,UniProt__P78352-3,UniProt__P78352-1 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-2,UniProt__P78352-3,UniProt__P78352-1 1.D A 3 6spz__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 29.3222;32.408100000000005;-4.55845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 6 3 1.A_70_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.A_93_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-2,UniProt__P78352-3,UniProt__P78352-1 1.A A 1 197 SCOP2B__8040199,Pfam__PF00595,UniProt__P78352,UniProt__P78352-2,UniProt__P78352-3,UniProt__P78352-1 1.E A 4 1.A_93_87;1.A_70_64;1.A_69_63 1.A_13_7;1.A_67_61;1.A_69_63;1.A_70_64;1.A_93_87;1.A_95_89 15.0 0.43 12.0 1.03 15.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['928', '1831', '117', '116'] ['78.32', '80.27', '24.95', '69.53'] ['3.61', '3.08', '11.90', '24.50'] ['57.09', '52.98', '7.37', '22.42'] ['0.00', '0.00', '1.71', '0.00'] ['95.33', '-86.16', '-87.88', '142.80'] Pass GSH -1191015 29 5NYN__B__GSH 0.917 0.21 40.34 1.0 14.0 1.0 A 201.0 B 2.0 . True 0.137;0.091;0.161;0.063;0.054;0.088;0.074;0.078;0.069;0.103;0.082;0.064;0.078;0.078;0.13;0.075;0.073;0.071;0.055;0.08;0.077;0.09;0.076;0.122;0.07 0.143;-0.105;0.496;-0.62;-1.155;-0.294;-0.62;-0.461;-0.512;0.152;-0.167;-0.619;-0.079;-0.513;-0.003;-0.584;-0.8;-0.48;-0.751;-0.212;-0.478;-0.104;-0.445;-0.128;-0.627 0.941;0.939;0.938;0.973;0.987;0.95;0.982;0.963;0.98;0.95;0.988;0.972;0.984;0.986;0.947;0.975;0.948;0.974;0.982;0.977;0.963;0.977;0.953;0.976;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.42;20.71;22.81;22.24;22.86;35.57;64.29;63.46;59.05;23.13;19.73;22.67;22.19;35.44;35.54;18.43;18.01;19.77;20.42;20.68;24.15;27.71;25.38;17.67;18.47;18.94;22.14;26.19;24.8;25.73;24.84;25.31;16.76;15.17;17.26;15.85;17.88;25.4;45.12;39.25;43.36;17.17;16.8;17.45;17.1;26.34;25.72;15.21;15.04;17.83;18.54;17.44;21.32;17.74;16.87;16.72;17.67;21.79;22.22;17.07;16.29;14.46;14.23;17.49;16.3;15.91;15.9;16.29;15.52;14.7;13.72;15.89;15.89;16.05;15.86;16.56;16.08;13.98;13.96;15.12;18.03;16.72;19.48;19.37;18.79;28.78;28.73;32.36;17.61;18.45;18.02;19.04;12.52;12.53;16.35;15.54;14.0;13.96;14.0;15.52;11.46;12.52;15.24;13.54;12.85;14.58;14.62;11.42;17.64;17.52;17.24;12.7;13.0;15.18;14.33;14.54;22.03;22.92;23.26;15.74;12.05;14.98;13.57;12.75;12.3;15.96;15.84;10.96;10.91;13.51;11.92;13.69;14.13;13.95;14.13;14.88;15.85;12.71;14.9;10.32;13.32;13.41;13.41;14.95;13.49;14.8;16.68;13.7;13.91;13.97;14.22;17.2;22.53;28.58;26.4;14.68;13.77;18.99;17.72;23.77;24.59;26.86;26.59;26.31;13.86;13.29;13.78;14.16;13.91;12.78;13.39;17.37;13.77;13.58;12.57;13.25;16.51;17.05;18.0;21.44;12.02;14.26;19.53;16.56;21.79;14.75;14.59;15.77;16.18;14.95;18.59;14.87;13.03;15.14;15.73;20.83;14.87;13.42;15.35;15.05;15.65;17.97;17.63;21.96;15.01;12.91;16.87;17.44;18.27;17.25;20.04;15.98;21.32;23.4;22.44;14.98;15.11;16.78;15.79;17.35;25.2;32.65;37.52;46.4;16.89;13.97;16.76;15.34;25.49;25.49;32.37;32.25;37.21;37.24;46.6;46.4;46.93;15.77;15.17;16.44;17.37;16.44;23.54;23.49;21.62;15.66;14.54;16.33;18.12;24.8;23.76;21.93;22.39;22.61;22.23;21.21;15.88;15.9;18.7;17.97;16.12;24.14;45.94;29.62;42.18;16.59;15.21;13.99;17.41;23.78;24.0;13.68;12.61;14.42;13.23;13.76;14.2;15.29;14.51;16.38;15.32;19.36;20.55;13.95;14.55;13.36;11.9;14.93;15.2;17.6;14.9;21.4;12.71;14.82;17.0;14.41;16.21;20.97;15.98;13.43;16.11;16.22;13.93;13.26;16.39;15.13;15.34;13.75;15.13;16.75;16.37;15.92;13.69;13.11;16.19;16.37;15.35;20.68;18.01;23.26;15.63;12.74;15.05;15.99;13.28;13.59;18.46;18.66;16.29;15.87;15.79;14.68;15.31;15.99;15.32;15.94;15.08;17.73;14.95;14.79;18.06;18.24;23.6;26.17;18.02;18.42;18.7;18.16;16.37;15.13;15.83;17.05;19.11;17.61;18.17;18.21;21.99;21.25;22.07;39.62;58.13;71.69;80.88;18.83;18.56;22.1;21.3;39.18;39.99;58.23;58.26;71.82;71.76;80.86;80.94;80.83;17.31;16.84;20.26;19.38;17.98;17.63;17.65;19.17;15.99;16.74;19.35;18.44;17.24;17.03;17.83;16.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;10;8;9;9;9;9;15;9;6;7;7;9;10;9;10;13;7;6;9;8;9;10;8 9;8;9;7;8;8;8;8;14;8;5;6;6;8;9;8;9;12;6;5;8;7;8;9;7 9;8;9;7;8;8;8;8;14;8;5;6;6;8;9;8;9;12;6;5;8;7;8;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5NYN_A:GLU.9-.;5NYN_A:MET.10-.;5NYN_A:GLU.11-.;5NYN_A:PRO.12-.;5NYN_A:ILE.13-.;5NYN_A:ASP.14-.;5NYN_A:ILE.35-.;5NYN_A:ASP.36-.;5NYN_A:TRP.37-.;5NYN_A:MET.38-.;5NYN_A:ALA.39-.;5NYN_A:SER.40-.;5NYN_A:CYS.45-.;5NYN_A:ILE.46-.;5NYN_A:LYS.49-.;5NYN_A:LEU.52-.;5NYN_A:GLU.53-.;5NYN_A:TYR.66-.;5NYN_A:CYS.67-.;5NYN_A:ALA.68-.;5NYN_A:ASP.69-.;5NYN_A:VAL.70-.;5NYN_A:ASN.71-.;5NYN_A:LYS.72-.;5NYN_A:VAL.73-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 21.0 14.0 0.0 False 45.38;44.7;47.68;39.99;33.53;34.86;33.03;28.82;26.47;37.37;41.99;48.94;52.84;49.14;40.09;34.0;28.39;28.25;37.12;41.8;41.73 45.380001068115234;44.70000076293945;47.68000030517578;39.9900016784668;33.529998779296875;34.86000061035156;33.029998779296875;28.81999969482422;26.469999313354492;37.369998931884766;41.9900016784668;48.94000244140625;52.84000015258789;49.13999938964844;40.09000015258789;34.0;28.389999389648438;28.25;37.119998931884766;41.79999923706055;41.72999954223633 26.85999870300293;26.59000015258789;26.740001678466797;23.399999618530273;22.530000686645508;22.220001220703125;19.349998474121094;18.96500015258789;17.829999923706055;23.770000457763672;22.27500057220459;33.529998779296875;33.64999961853027;33.795000076293945;22.085000038146973;23.260000228881836;19.079999923706055;18.010000228881836;25.720001220703125;20.969999313354492;26.605000495910645 False 21.0 14.0 0.0 0.1595103740692138 0.2340295314788818 1.6 0.19 0.16 0.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.24 2.52 2231.0 0.7888422892114562 23.689857157544093 18.68000030517578 1.6 1.6 2.0 5NYN True 0.03 False True 5NYN_GSH_B 5nyn 2017-05-11 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.6 5nyn__1__1.A__1.B 5nyn 1 artifact 15 5 1.A A 1 122 Pfam__PF00085,UniProt__I0BZV0 1.A A 1 122 Pfam__PF00085,UniProt__I0BZV0 1.B A 2 5nyn__1__1.B 1 B GSH SMALLMOLECULE cofactor 7 -8.622499999999999;-1.970285714285714;3.178000000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)C [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)C([H])([H])[H] 211.989177608 -0.8400299999999998 1.0 4.0 0.0 14.0 False False True True 3 15 5 1.A_49_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.A_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True 1.A A 1 122 Pfam__PF00085,UniProt__I0BZV0 1.A A 1 122 Pfam__PF00085,UniProt__I0BZV0 1.D A 4 1.A_49_45;1.A_69_65;1.A_72_68 1.A_10_6;1.A_11_7;1.A_12_8;1.A_13_9;1.A_36_32;1.A_38_34;1.A_40_36;1.A_46_42;1.A_49_45;1.A_66_62;1.A_67_63;1.A_68_64;1.A_69_65;1.A_72_68;1.A_73_69 7.0 1.57 10.0 1.97 13.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['3406', '3314', '117'] ['55.30', '55.19', '111.17'] ['25.22', '23.53', '18.57'] ['0.07', '0.03', '5.80'] ['3.76', '3.62', '2.56'] ['-80.57', '98.18', '178.56'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1229', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.03', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['2.51', '2.97', '2.18'] ['1.43', '1.56', '1.38'] ['C2,CA2,N2', 'CA2,CB2,SG2'] ['3342', '34'] ['111.16', '114.19'] ['2.72', '1.12'] ['0.01', '3.86'] ['-2.17', '-6.19'] ['105.26', '107.23'] Pass GSH -1193913 219 1U3I__B__GSH 0.927 0.132 19.43 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.155;0.115;0.09;0.122;0.103;0.125;0.121;0.129;0.207;0.118;0.096;0.08;0.14;0.127;0.106;0.09;0.092;0.107;0.082;0.092;0.077;0.085;0.1;0.103;0.134;0.084;0.184;0.144;0.104 0.982;0.278;-0.35;-0.149;0.016;-0.102;0.387;0.357;2.169;0.299;-0.093;-0.474;-0.089;0.342;0.07;-0.216;-0.452;0.032;-0.407;-0.452;-0.908;-0.432;-0.273;0.02;0.502;-0.809;1.304;0.711;-0.026 0.974;0.966;0.964;0.962;0.969;0.894;0.988;0.964;0.97;0.944;0.941;0.97;0.903;0.915;0.921;0.97;0.961;0.977;0.979;0.98;0.965;0.974;0.95;0.97;0.97;0.956;0.804;0.929;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.39;20.01;20.09;21.02;20.21;19.34;19.75;21.39;19.57;19.7;19.42;19.32;19.27;19.13;19.23;20.79;19.83;19.73;19.62;20.34;20.12;19.83;19.08;18.25;20.13;20.92;21.46;22.01;23.46;25.34;22.62;18.21;18.04;18.37;18.88;17.02;17.28;17.03;17.65;17.76;16.42;16.1;18.65;19.51;21.11;21.29;20.25;21.16;21.2;22.92;20.32;24.35;30.8;34.21;36.42;37.45;33.13;20.58;20.87;20.68;20.23;21.26;21.37;21.73;21.35;21.21;23.24;25.83;19.99;19.67;19.54;18.99;19.74;21.53;19.67;21.88;24.72;25.5;25.18;24.86;26.8;28.24;29.79;31.34;31.82;31.09;30.86;19.39;19.52;19.76;19.55;19.83;20.15;20.69;20.12;19.55;21.29;19.94;20.17;20.22;20.88;19.98;20.45;20.8;21.43;20.0;20.67;19.88;22.58;22.66;23.07;22.69;22.66;23.45;23.34;24.21;24.11;25.97;24.8;24.84;24.6;24.7;24.93;22.51;27.28;25.7;25.83;25.91;27.48;24.62;23.73;23.32;23.09;20.77;19.76;19.83;21.17;18.93;19.52;18.58;20.21;19.67;19.25;19.5;18.16;20.5;20.81;19.81;19.53;20.27;20.93;22.14;19.56;19.49;18.69;17.74;18.18;18.45;20.66;21.42;21.66;17.31;17.65;17.44;17.14;18.44;18.22;19.36;17.99;18.67;18.18;17.64;18.56;18.74;18.67;17.56;18.92;19.32;18.78;18.63;20.13;21.99;24.02;25.04;17.39;17.67;18.18;17.0;16.21;17.78;18.76;18.2;18.17;19.03;20.98;19.69;19.45;18.69;19.69;19.19;18.94;19.59;22.95;25.28;26.79;28.73;18.6;19.38;18.62;17.55;19.95;22.91;25.89;24.69;24.88;25.74;23.68;25.94;27.07;27.2;26.13;26.62;27.83;27.49;20.43;19.54;18.82;19.07;20.3;21.39;24.31;24.3;26.22;24.98;25.04;17.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;12;12;5;12;6;7;9;12;15;8;10;9;5;5;9;8;6;9;10;7;9;6;9;10;11;9;12 8;12;11;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;9;6;8;5;8;9;10;8;12 8;12;11;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;9;6;8;5;8;9;10;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1U3I_A:ILE.9-.;1U3I_A:TYR.10-.;1U3I_A:PHE.11-.;1U3I_A:ARG.14-.;1U3I_A:GLY.15-.;1U3I_A:ARG.16-.;1U3I_A:ALA.17-.;1U3I_A:SER.19-.;1U3I_A:ILE.20-.;1U3I_A:PHE.38-.;1U3I_A:TRP.41-.;1U3I_A:PRO.42-.;1U3I_A:LYS.45-.;1U3I_A:ILE.48-.;1U3I_A:GLY.50-.;1U3I_A:GLY.51-.;1U3I_A:LEU.53-.;1U3I_A:PRO.54-.;1U3I_A:ALA.55-.;1U3I_A:LEU.69-.;1U3I_A:GLU.70-.;1U3I_A:SER.71-.;1U3I_A:LEU.72-.;1U3I_A:ALA.73-.;1U3I_A:ILE.74-.;1U3I_A:GLU.103-.;1U3I_A:HIS.110-.;1U3I_A:LEU.113-.;1U3I_A:PHE.211-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 15.25;19.14;17.79;15.35;15.23;18.59;19.48;19.42;17.77;19.61;19.44;20.67;20.02;19.91;26.26;19.64;20.6;21.97;25.33;17.16 15.25;19.14000129699707;17.790000915527344;15.350000381469727;15.229999542236328;18.59000015258789;19.479999542236328;19.420000076293945;17.770000457763672;19.610000610351562;19.440000534057617;20.670000076293945;20.020000457763672;19.90999984741211;26.260000228881836;19.64000129699707;20.600000381469727;21.969999313354492;25.329999923706055;17.15999984741211 19.389999389648438;19.760000228881836;19.530000686645508;19.570000648498535;19.78499984741211;19.81999969482422;19.829999923706055;20.25;20.635000228881836;20.28499984741211;20.31999969482422;20.34000015258789;20.420000076293945;20.59000015258789;20.635000228881836;20.8799991607666;21.230000495910645;21.230000495910645;21.8799991607666;21.604999542236328 False 20.0 20.0 0.0 0.1301450729370117 0.1372265815734863 1.89 0.1923 0.1741 3.5 1.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.11 8.65 1859.0 1.175175776083693 24.632597699341183 21.96999931335449 1.89 1.89 ? 1U3I True 0.0181999999999999 False True 1U3I_GSH_B 1u3i 2004-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.89 1u3i__1__1.A__1.B 1u3i 1 artifact 17 13 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 1.B A 2 1u3i__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 11.42895;57.36265000000001;37.2582 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 13 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_16_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_52_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 2.C;1.C A;A 3;3 1.A_16_12;1.A_53_49;1.A_70_66;1.A_41_37;1.A_45_41;1.A_52_48;1.A_71_67 1.A_10_6;1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;2.A_100_96;2.A_101_97;2.A_104_100;2.A_131_127 14.0 2.89 18.0 2.14 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['55', '677', '47'] ['80.72', '85.68', '86.40'] ['19.38', '19.56', '50.12'] ['28.87', '0.87', '38.79'] ['0.00', '0.44', '0.00'] ['106.28', '-73.80', '9.23'] ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['-2.19', '8.39', '8.27'] ['1.23', '1.40', '1.39'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['31', '93', '639', '639', '372', '34', '303'] ['110.17', '110.30', '122.14', '113.38', '113.04', '114.19', '112.74'] ['2.62', '2.38', '3.53', '3.41', '2.23', '1.12', '3.47'] ['5.18', '7.99', '0.14', '0.01', '1.00', '0.46', '0.28'] ['4.17', '5.71', '3.06', '-2.18', '-3.02', '-2.35', '3.03'] ['121.10', '123.89', '132.94', '105.95', '106.28', '111.55', '123.27'] ['HB13'] ['2.18'] ['0.59'] ['1'] yes ['CA1'] ['PLANAR'] Pass GSH -1193914 220 1U3I__B__GSH 0.927 0.132 19.43 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.155;0.115;0.09;0.122;0.103;0.125;0.121;0.129;0.207;0.118;0.096;0.08;0.14;0.127;0.106;0.09;0.092;0.107;0.082;0.092;0.077;0.085;0.1;0.103;0.134;0.084;0.184;0.144;0.104 0.982;0.278;-0.35;-0.149;0.016;-0.102;0.387;0.357;2.169;0.299;-0.093;-0.474;-0.089;0.342;0.07;-0.216;-0.452;0.032;-0.407;-0.452;-0.908;-0.432;-0.273;0.02;0.502;-0.809;1.304;0.711;-0.026 0.974;0.966;0.964;0.962;0.969;0.894;0.988;0.964;0.97;0.944;0.941;0.97;0.903;0.915;0.921;0.97;0.961;0.977;0.979;0.98;0.965;0.974;0.95;0.97;0.97;0.956;0.804;0.929;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.39;20.01;20.09;21.02;20.21;19.34;19.75;21.39;19.57;19.7;19.42;19.32;19.27;19.13;19.23;20.79;19.83;19.73;19.62;20.34;20.12;19.83;19.08;18.25;20.13;20.92;21.46;22.01;23.46;25.34;22.62;18.21;18.04;18.37;18.88;17.02;17.28;17.03;17.65;17.76;16.42;16.1;18.65;19.51;21.11;21.29;20.25;21.16;21.2;22.92;20.32;24.35;30.8;34.21;36.42;37.45;33.13;20.58;20.87;20.68;20.23;21.26;21.37;21.73;21.35;21.21;23.24;25.83;19.99;19.67;19.54;18.99;19.74;21.53;19.67;21.88;24.72;25.5;25.18;24.86;26.8;28.24;29.79;31.34;31.82;31.09;30.86;19.39;19.52;19.76;19.55;19.83;20.15;20.69;20.12;19.55;21.29;19.94;20.17;20.22;20.88;19.98;20.45;20.8;21.43;20.0;20.67;19.88;22.58;22.66;23.07;22.69;22.66;23.45;23.34;24.21;24.11;25.97;24.8;24.84;24.6;24.7;24.93;22.51;27.28;25.7;25.83;25.91;27.48;24.62;23.73;23.32;23.09;20.77;19.76;19.83;21.17;18.93;19.52;18.58;20.21;19.67;19.25;19.5;18.16;20.5;20.81;19.81;19.53;20.27;20.93;22.14;19.56;19.49;18.69;17.74;18.18;18.45;20.66;21.42;21.66;17.31;17.65;17.44;17.14;18.44;18.22;19.36;17.99;18.67;18.18;17.64;18.56;18.74;18.67;17.56;18.92;19.32;18.78;18.63;20.13;21.99;24.02;25.04;17.39;17.67;18.18;17.0;16.21;17.78;18.76;18.2;18.17;19.03;20.98;19.69;19.45;18.69;19.69;19.19;18.94;19.59;22.95;25.28;26.79;28.73;18.6;19.38;18.62;17.55;19.95;22.91;25.89;24.69;24.88;25.74;23.68;25.94;27.07;27.2;26.13;26.62;27.83;27.49;20.43;19.54;18.82;19.07;20.3;21.39;24.31;24.3;26.22;24.98;25.04;17.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;12;12;5;12;6;7;9;12;15;8;10;9;5;5;9;8;6;9;10;7;9;6;9;10;11;9;12 8;12;11;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;9;6;8;5;8;9;10;8;12 8;12;11;11;4;11;5;6;8;11;14;7;9;8;4;4;8;7;5;8;9;6;8;5;8;9;10;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1U3I_A:ILE.9-.;1U3I_A:TYR.10-.;1U3I_A:PHE.11-.;1U3I_A:ARG.14-.;1U3I_A:GLY.15-.;1U3I_A:ARG.16-.;1U3I_A:ALA.17-.;1U3I_A:SER.19-.;1U3I_A:ILE.20-.;1U3I_A:PHE.38-.;1U3I_A:TRP.41-.;1U3I_A:PRO.42-.;1U3I_A:LYS.45-.;1U3I_A:ILE.48-.;1U3I_A:GLY.50-.;1U3I_A:GLY.51-.;1U3I_A:LEU.53-.;1U3I_A:PRO.54-.;1U3I_A:ALA.55-.;1U3I_A:LEU.69-.;1U3I_A:GLU.70-.;1U3I_A:SER.71-.;1U3I_A:LEU.72-.;1U3I_A:ALA.73-.;1U3I_A:ILE.74-.;1U3I_A:GLU.103-.;1U3I_A:HIS.110-.;1U3I_A:LEU.113-.;1U3I_A:PHE.211-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 15.25;19.14;17.79;15.35;15.23;18.59;19.48;19.42;17.77;19.61;19.44;20.67;20.02;19.91;26.26;19.64;20.6;21.97;25.33;17.16 15.25;19.14000129699707;17.790000915527344;15.350000381469727;15.229999542236328;18.59000015258789;19.479999542236328;19.420000076293945;17.770000457763672;19.610000610351562;19.440000534057617;20.670000076293945;20.020000457763672;19.90999984741211;26.260000228881836;19.64000129699707;20.600000381469727;21.969999313354492;25.329999923706055;17.15999984741211 19.389999389648438;19.760000228881836;19.530000686645508;19.570000648498535;19.78499984741211;19.81999969482422;19.829999923706055;20.25;20.635000228881836;20.28499984741211;20.31999969482422;20.34000015258789;20.420000076293945;20.59000015258789;20.635000228881836;20.8799991607666;21.230000495910645;21.230000495910645;21.8799991607666;21.604999542236328 False 20.0 20.0 0.0 0.1301450729370117 0.1372265815734863 1.89 0.1923 0.1741 3.5 1.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.11 8.65 1859.0 1.175175776083693 24.632597699341183 21.96999931335449 1.89 1.89 ? 1U3I True 0.0181999999999999 False True 1U3I_GSH_B 1u3i 2004-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.89 1u3i__1__2.A__2.B 1u3i 1 artifact 17 13 2.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 2.B A 2 1u3i__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 6.7707;34.100350000000006;41.91615 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 13 2.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.A_16_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_52_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__P09792 2.C;1.C A;A 3;3 2.A_41_37;2.A_45_41;2.A_53_49;2.A_52_48;2.A_70_66;2.A_16_12;2.A_71_67 1.A_100_96;1.A_101_97;1.A_104_100;1.A_131_127;2.A_10_6;2.A_11_7;2.A_16_12;2.A_41_37;2.A_45_41;2.A_51_47;2.A_52_48;2.A_53_49;2.A_54_50;2.A_69_65;2.A_70_66;2.A_71_67;2.A_72_68 14.0 2.89 18.0 2.14 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1'] ['55', '677', '47'] ['80.72', '85.68', '86.40'] ['19.38', '19.56', '50.12'] ['28.87', '0.87', '38.79'] ['0.00', '0.44', '0.00'] ['106.28', '-73.80', '9.23'] ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['-2.19', '8.39', '8.27'] ['1.23', '1.40', '1.39'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['31', '93', '639', '639', '372', '34', '303'] ['110.17', '110.30', '122.14', '113.38', '113.04', '114.19', '112.74'] ['2.62', '2.38', '3.53', '3.41', '2.23', '1.12', '3.47'] ['5.18', '7.99', '0.14', '0.01', '1.00', '0.46', '0.28'] ['4.17', '5.71', '3.06', '-2.18', '-3.02', '-2.35', '3.03'] ['121.10', '123.89', '132.94', '105.95', '106.28', '111.55', '123.27'] ['HB13'] ['2.18'] ['0.59'] ['1'] yes ['CA1'] ['PLANAR'] Pass GSH -1202172 65 1PD2__C__GSH 0.847 0.15 47.08 1.0 20.0 1.0 1 301.0 C 2.0 . True 0.105;0.063;0.095;0.094;0.074;0.071;0.103;0.105;0.08;0.072;0.148;0.155;0.088;0.093;0.121;0.083;0.133;0.083;0.102;0.114;0.088;0.058;0.114;0.072;0.082;0.067;0.098;0.084;0.071;0.096;0.123;0.156;0.073;0.098;0.071;0.066;0.058;0.073;0.086 -0.753;-1.367;-0.779;-0.767;-1.273;-0.935;-0.856;-0.454;-1.218;-1.368;0.05;-0.032;-0.842;-0.641;-0.748;-1.158;-0.062;-0.742;-1.001;-0.584;-0.726;-1.538;-0.383;-1.231;-0.873;-1.453;-0.578;-1.144;-1.116;-0.641;-0.123;0.454;-1.172;-0.578;-1.116;-1.195;-1.31;-1.087;-0.949 0.956;0.973;0.952;0.923;0.958;0.969;0.953;0.979;0.981;0.98;0.965;0.853;0.918;0.905;0.878;0.909;0.874;0.961;0.946;0.95;0.954;0.97;0.925;0.965;0.961;0.983;0.957;0.97;0.964;0.904;0.88;0.861;0.971;0.984;0.967;0.976;0.981;0.957;0.945 0.8888888888888888;0.8571428571428571;0.9166666666666666;0.8888888888888888;0.6470588235294118;0.8;0.6470588235294118;0.8333333333333334;0.8888888888888888;0.8888888888888888;0.8888888888888888;0.75;0.875;1.0;0.6923076923076923;0.8888888888888888;0.9166666666666666;0.8;0.6923076923076923;0.8888888888888888;1.0;0.875;0.7692307692307693;0.75;0.75;0.8888888888888888;0.8333333333333334;0.8888888888888888;0.8888888888888888;0.75;0.875;0.8333333333333334;0.8571428571428571;0.8333333333333334;0.8888888888888888;0.7777777777777778;0.8888888888888888;0.8888888888888888;0.9166666666666666 27.39;26.31;23.71;24.94;28.39;35.08;40.22;36.91;0.0;21.16;18.03;20.98;16.69;17.21;12.97;13.95;15.15;14.86;7.83;14.26;14.92;0.0;0.0;25.3;25.81;28.52;24.04;23.34;27.43;28.0;27.89;27.02;30.1;25.72;0.0;27.01;29.41;25.44;28.3;25.63;35.96;45.76;44.54;0.0;19.51;20.74;22.77;20.42;14.72;16.65;20.01;26.84;26.86;19.34;22.25;0.0;0.0;0.0;0.0;0.0;0.0;24.4;21.13;22.82;22.83;0.0;24.46;26.35;22.76;27.13;24.08;24.77;27.67;25.48;29.88;28.54;32.43;0.0;0.0;0.0;0.0;0.0;0.0;17.38;14.47;13.85;16.29;15.64;0.0;16.61;11.98;8.74;13.99;13.42;10.23;11.42;12.64;0.0;7.58;11.85;15.94;17.78;10.66;11.73;13.62;8.86;0.0;27.0;29.49;32.63;34.77;31.31;33.4;34.23;41.25;0.0;42.22;43.89;41.09;41.83;48.19;53.79;57.99;62.51;58.43;0.0;0.0;0.0;39.29;42.76;42.24;43.92;40.56;39.2;35.51;41.38;39.42;41.97;38.31;39.98;43.78;44.48;0.0;0.0;43.59;41.87;41.59;43.8;47.29;43.78;42.02;36.59;41.6;44.77;44.73;42.47;47.83;49.41;50.14;54.43;0.0;0.0;0.0;0.0;46.96;47.15;48.35;46.9;41.38;38.86;37.77;32.99;0.0;43.73;37.51;40.23;41.51;36.88;37.93;37.08;36.88;39.31;40.65;40.7;0.0;38.33;35.32;34.71;35.28;0.0;32.23;30.03;29.91;33.16;31.98;37.11;42.67;50.76;55.39;0.0;0.0;0.0;0.0;24.33;22.85;23.78;20.65;23.2;28.18;20.96;31.87;0.0;20.33;16.66;19.04;23.1;18.22;16.92;13.24;19.2;18.24;21.36;19.32;19.72;17.58;15.89;0.0;21.21;20.44;19.88;16.41;23.67;28.03;32.52;26.42;35.04;34.85;0.0;0.0;0.0;22.35;21.33;21.14;26.67;21.23;16.09;16.47;20.41;18.81;0.0;0.0;0.0;18.08;16.51;12.14;16.12;19.9;17.9;0.0;0.0;7.78;11.35;14.56;19.97;11.68;13.05;11.54;9.87;0.0;13.57;12.74;11.43;17.25;6.77;0.0;12.22;12.43;10.53;15.3;10.63;13.87;16.05;12.07;0.0;15.2;13.21;16.1;13.38;16.58;20.18;24.69;24.15;0.0;27.13;28.51;27.51;33.07;30.38;38.81;0.0;0.0;42.01;43.79;45.11;47.13;43.02;39.43;38.82;32.03;41.05;33.84;24.01;33.46;25.83;27.2;0.0;0.0;48.63;51.73;54.2;53.02;54.2;0.0;14.92;14.95;13.16;17.51;12.68;7.63;9.18;5.87;15.41;7.75;11.44;18.61;0.0;0.0;10.2;12.52;15.33;19.87;14.16;0.0;16.93;17.78;18.11;16.83;17.06;16.11;20.6;26.43;0.0;16.06;14.06;17.47;21.65;21.7;26.09;15.89;0.0;0.0;20.27;17.63;18.76;15.94;17.08;19.05;21.33;27.6;0.0;20.53;19.85;20.65;26.83;18.18;16.33;24.09;18.94;0.0;17.37;18.83;20.42;23.09;18.16;29.82;30.72;27.67;27.63;25.97;28.06;0.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12 8;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11 8;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PD2_A:LEU.7-.;1PD2_A:TYR.8-.;1PD2_A:PHE.9-.;1PD2_A:MET.11-.;1PD2_A:ARG.12-.;1PD2_A:GLY.13-.;1PD2_A:ARG.14-.;1PD2_A:ALA.15-.;1PD2_A:ILE.17-.;1PD2_A:ILE.18-.;1PD2_A:ILE.34-.;1PD2_A:GLN.36-.;1PD2_A:TRP.39-.;1PD2_A:PRO.40-.;1PD2_A:LYS.43-.;1PD2_A:LEU.46-.;1PD2_A:PHE.48-.;1PD2_A:GLY.49-.;1PD2_A:LYS.50-.;1PD2_A:ILE.51-.;1PD2_A:PRO.52-.;1PD2_A:VAL.53-.;1PD2_A:HIS.62-.;1PD2_A:GLN.63-.;1PD2_A:SER.64-.;1PD2_A:LEU.65-.;1PD2_A:ALA.66-.;1PD2_A:ILE.67-.;1PD2_A:ASP.96-.;1PD2_A:SER.100-.;1PD2_A:TRP.104-.;1PD2_A:ALA.105-.;1PD2_A:TYR.152-.;1PD2_B:ALA.90-.;1PD2_B:ASP.93-.;1PD2_B:THR.94-.;1PD2_B:ASP.96-.;1PD2_B:ASP.97-.;1PD2_B:PHE.98-. 66.0 37.0 0.0 0.0 0.0 False False C . 2.0 25.0 20.0 5.0 True 34.69;33.0;31.58;24.39;24.42;35.27;41.73;47.49;46.58;49.1;50.67;52.32;51.23;50.84;57.7;56.61;61.21;63.04;64.8;64.86;0.0;0.0;0.0;0.0;0.0 34.689998626708984;33.0;31.579999923706055;24.389999389648438;24.420000076293945;35.27000045776367;41.72999954223633;47.4900016784668;46.58000183105469;49.099998474121094;50.66999816894531;52.31999969482422;51.22999954223633;50.84000015258789;57.70000076293945;56.6099967956543;61.209999084472656;63.040000915527344;64.80000305175781;64.86000061035156;0.0;0.0;0.0;0.0;0.0 18.46500015258789;19.849998474121094;18.145000457763672;18.079999923706055;17.059999465942383;19.720001220703125;21.050000190734863;22.849998474121094;24.079999923706055;23.100000381469727;24.614999771118164;29.045000076293945;30.100000381469727;25.479999542236328;24.359999656677246;32.10499954223633;36.04999923706055;37.70999717712402;36.30999755859375;40.560001373291016;18.68000030517578;17.780000686645508;22.804999351501465;34.989999771118164;18.145000457763672 False 25.0 20.0 0.0 0.2301321029663086 0.4697432518005371 2.3 0.29 0.2 7.92 0.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 78.88 1.01 4347.0 2.165267835645763 23.576836931093933 22.420000076293945 2.3 2.3 1PD2 True 0.0899999999999999 False False 1PD2_GSH_C 1pd2 1998-12-14 dimeric X-RAY DIFFRACTION LIGASE 2.3 1pd2__1__1.A_1.B__1.C 1pd2 1 artifact 20 14 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.C 1 2 1pd2__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 0.9040999999999999;38.746849999999995;24.746599999999997 SC[C@@H](C(=O)[N]CC(=O)O)[N]C(=O)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@]([H])([N])C(=O)O[H])C([H])([H])S[H] 303.0525061360004 -2.066499999999998 3.0 7.0 0.0 20.0 False False True True 9 20 14 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_50_type:hydrophobic_contacts;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.E 1 3 1.A_63_62;1.A_43_42;1.A_39_38;1.A_64_63;1.A_50_49;1.A_14_13;1.A_65_64;1.A_51_50;1.B_97_96 1.A_8_7;1.A_9_8;1.A_11_10;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_96_95;1.A_100_99;1.B_93_92;1.B_97_96 15.0 0.52 12.0 0.6 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['96.28', '98.06'] ['52.79', '52.63'] ['0.27', '0.03'] ['3.79', '4.10'] ['-13.86', '167.93'] ['SG2'] ['2.49'] ['0.52'] ['12'] Fail GSH -1202173 66 1PD2__D__GSH 0.94 0.1 43.41 1.0 20.0 1.0 2 302.0 D 2.0 . True 0.063;0.066;0.075;0.073;0.071;0.074;0.095;0.131;0.068;0.08;0.096;0.082;0.094;0.08;0.075;0.086;0.193;0.102;0.08;0.119;0.156;0.123;0.092;0.147;0.078;0.081;0.073;0.078;0.08;0.079;0.064;0.085;0.098;0.077;0.058;0.084;0.094;0.121;0.07 -1.201;-1.191;-1.037;-1.343;-1.116;-1.072;-0.779;-0.274;-1.27;-1.062;-0.73;-0.758;-0.986;-0.899;-1.312;-1.106;0.517;-0.554;-0.862;-0.774;0.186;-0.251;-0.596;-0.401;-1.256;-0.845;-1.256;-0.974;-1.116;-0.922;-1.508;-0.81;-0.882;-0.952;-1.31;-0.84;-0.719;-0.169;-1.23 0.976;0.988;0.981;0.972;0.964;0.967;0.961;0.958;0.971;0.946;0.946;0.972;0.922;0.973;0.972;0.974;0.871;0.906;0.928;0.836;0.928;0.911;0.917;0.932;0.971;0.969;0.969;0.98;0.975;0.969;0.981;0.973;0.947;0.968;0.981;0.908;0.922;0.859;0.973 0.8333333333333334;0.8888888888888888;0.7777777777777778;0.8888888888888888;0.8888888888888888;0.8888888888888888;0.9166666666666666;0.8888888888888888;0.8571428571428571;0.9166666666666666;0.8888888888888888;0.8;0.6470588235294118;0.8333333333333334;0.8888888888888888;0.8888888888888888;0.75;0.875;1.0;0.6923076923076923;0.8888888888888888;0.9166666666666666;0.8;0.6923076923076923;0.8888888888888888;1.0;0.875;0.7692307692307693;0.75;0.75;0.8888888888888888;0.8333333333333334;0.8888888888888888;0.8333333333333334;0.8888888888888888;0.75;0.875;0.8333333333333334;0.8571428571428571 13.41;14.1;15.68;21.12;9.18;0.0;11.24;15.1;11.43;16.57;15.9;12.53;18.07;17.54;0.0;12.39;14.62;16.72;18.84;14.44;20.57;15.33;0.0;0.0;15.09;14.47;15.92;20.59;16.78;19.38;19.81;27.31;0.0;15.2;13.21;16.1;13.38;16.58;20.18;24.69;24.15;0.0;14.36;15.91;20.6;21.12;16.2;19.08;17.12;24.77;0.0;20.31;19.59;17.15;15.14;22.93;23.96;22.75;23.81;19.98;27.46;27.49;0.0;28.31;24.36;21.34;17.33;24.3;28.81;29.62;31.7;0.0;17.2;14.99;15.64;15.56;15.13;12.94;17.96;12.32;13.81;10.52;19.7;19.84;0.0;0.0;24.62;23.67;25.5;23.26;20.35;25.05;26.79;26.62;27.89;27.79;25.56;0.0;25.62;25.3;20.61;18.12;29.54;39.05;43.57;36.52;0.0;24.11;19.58;19.16;16.59;0.0;19.99;23.71;23.24;23.48;23.71;25.96;22.65;25.17;30.12;21.62;24.82;0.0;0.0;0.0;0.0;0.0;0.0;19.19;14.62;16.95;15.29;11.33;0.0;14.86;14.41;13.66;18.1;13.48;11.61;10.48;11.15;0.0;11.27;13.53;17.08;20.73;10.29;14.14;7.65;10.73;0.0;41.32;43.68;40.6;37.05;50.22;58.71;61.49;62.29;58.54;0.0;0.0;0.0;40.04;38.93;41.95;40.49;39.14;38.39;34.33;39.88;36.12;38.39;34.68;35.98;35.56;36.78;0.0;0.0;43.46;41.54;42.21;42.04;40.8;42.79;43.39;40.73;41.99;42.84;39.87;43.83;42.66;49.69;50.11;52.97;0.0;0.0;0.0;0.0;44.57;43.42;44.54;44.61;38.69;35.38;35.61;37.01;0.0;39.0;36.81;34.74;33.07;36.24;37.79;36.67;37.41;33.48;36.4;32.64;0.0;33.73;32.73;34.35;36.58;0.0;31.08;30.28;31.25;32.64;32.77;38.63;42.33;46.87;54.36;0.0;0.0;0.0;0.0;27.08;19.0;18.72;14.99;20.99;23.35;20.84;23.25;0.0;22.49;19.25;20.01;16.82;17.19;16.07;12.98;16.89;19.9;18.36;16.84;15.77;15.52;16.11;0.0;19.56;15.34;17.41;17.45;17.89;20.15;20.2;17.07;22.17;26.97;0.0;0.0;0.0;14.24;16.2;16.23;17.16;16.1;15.13;15.15;25.01;12.43;0.0;0.0;0.0;17.77;13.64;13.45;12.11;12.72;15.65;0.0;0.0;12.32;8.41;14.11;13.69;6.73;12.23;11.09;7.56;0.0;16.02;10.56;13.38;17.01;7.16;0.0;13.81;10.93;15.97;18.2;13.77;10.23;8.65;11.39;0.0;14.9;13.96;17.75;18.84;14.46;0.0;20.27;17.63;18.76;15.94;17.08;19.05;21.33;27.6;0.0;27.45;31.95;30.61;32.0;32.09;41.28;0.0;0.0;41.32;41.1;44.45;47.94;38.52;32.77;26.35;22.31;27.19;23.64;24.98;20.16;22.44;28.2;0.0;0.0;47.92;52.01;53.82;56.64;48.24;0.0;12.18;11.24;13.69;16.88;10.17;13.09;6.9;13.46;17.77;10.63;13.89;16.5;0.0;0.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;9;12;9;13;12;9;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;6;9;7;15;6;13 5;8;7;8;8;8;11;8;12;11;8;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;5;8;6;14;5;12 5;8;7;8;8;8;11;8;12;11;8;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;5;8;6;14;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PD2_A:ALA.90-.;1PD2_A:ASP.93-.;1PD2_A:THR.94-.;1PD2_A:LEU.95-.;1PD2_A:ASP.96-.;1PD2_A:ASP.97-.;1PD2_A:PHE.98-.;1PD2_B:LEU.7-.;1PD2_B:TYR.8-.;1PD2_B:PHE.9-.;1PD2_B:MET.11-.;1PD2_B:GLY.13-.;1PD2_B:ARG.14-.;1PD2_B:ALA.15-.;1PD2_B:ILE.17-.;1PD2_B:ILE.18-.;1PD2_B:GLN.36-.;1PD2_B:TRP.39-.;1PD2_B:PRO.40-.;1PD2_B:LYS.43-.;1PD2_B:LEU.46-.;1PD2_B:PHE.48-.;1PD2_B:GLY.49-.;1PD2_B:LYS.50-.;1PD2_B:ILE.51-.;1PD2_B:PRO.52-.;1PD2_B:VAL.53-.;1PD2_B:HIS.62-.;1PD2_B:GLN.63-.;1PD2_B:SER.64-.;1PD2_B:LEU.65-.;1PD2_B:ALA.66-.;1PD2_B:ILE.67-.;1PD2_B:ALA.68-.;1PD2_B:ASP.96-.;1PD2_B:SER.100-.;1PD2_B:TRP.104-.;1PD2_B:ALA.105-.;1PD2_B:TYR.152-. 61.0 37.0 0.0 0.0 0.0 False False D . 2.0 25.0 20.0 5.0 True 30.96;32.32;27.5;21.18;21.1;35.04;40.83;45.03;49.19;45.59;46.23;46.81;46.42;44.03;45.19;53.75;56.99;58.36;61.17;60.48;0.0;0.0;0.0;0.0;0.0 30.959999084472656;32.31999969482422;27.5;21.18000030517578;21.100000381469727;35.040000915527344;40.82999801635742;45.029998779296875;49.189998626708984;45.59000015258789;46.22999954223633;46.80999755859375;46.42000198364258;44.029998779296875;45.189998626708984;53.75;56.9900016784668;58.36000061035156;61.16999816894531;60.480003356933594;0.0;0.0;0.0;0.0;0.0 15.899999618530273;16.15000057220459;16.15000057220459;16.200000762939453;15.34000015258789;16.100000381469727;17.889999389648438;19.770000457763672;21.6200008392334;20.989999771118164;23.665000915527344;26.790000915527344;27.079999923706055;23.71000099182129;23.240001678466797;31.94499969482422;34.68000030517578;35.560001373291016;34.71000099182129;38.38999938964844;15.115000247955322;15.90999984741211;20.0;34.33999824523926;15.140000343322754 False 25.0 20.0 0.0 0.2253363132476806 0.4697432518005371 2.3 0.29 0.2 7.92 0.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 78.88 1.01 4347.0 2.165267835645763 23.576836931093933 22.420000076293945 2.3 2.3 1PD2 True 0.0899999999999999 False False 1PD2_GSH_D 1pd2 1998-12-14 dimeric X-RAY DIFFRACTION LIGASE 2.3 1pd2__1__1.A_1.B__1.D 1pd2 1 artifact 18 15 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.D 2 2 1pd2__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 8.32525;60.04110000000001;24.5482 SC[C@@H](C(=O)[N]CC(=O)O)[N]C(=O)CC[C@@H](C(=O)O)[N] [H]OC(=O)C([H])([H])[N]C(=O)[C@@]([H])([N]C(=O)C([H])([H])C([H])([H])[C@]([H])([N])C(=O)O[H])C([H])([H])S[H] 303.0525061360004 -2.066499999999998 3.0 7.0 0.0 20.0 False False True True 9 18 15 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_50_type:hydrophobic_contacts;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B 1;2 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8031997,SCOP2__8044375,SCOP2__8025169,SCOP2__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.F 2 3 1.B_43_42;1.B_50_49;1.B_39_38;1.B_65_64;1.B_63_62;1.B_64_63;1.B_51_50;1.B_14_13;1.A_97_96 1.A_93_92;1.A_94_93;1.A_97_96;1.B_8_7;1.B_9_8;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_96_95 15.0 0.6 12.0 0.56 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['95.13', '96.68'] ['52.74', '52.56'] ['0.11', '0.24'] ['3.99', '4.68'] ['-15.04', '166.51'] ['CD1', 'SG2'] ['2.42', '2.59'] ['0.49', '0.51'] ['23', '17'] Fail GSH -1202455 4 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__1__1.A__1.B_1.C_1.D_1.E_1.F 1gsa 1 holo 93 45 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.B;1.C;1.D;1.E;1.F A;A;A;A;A 2;2;3;4;5 1gsa__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 28.70505;16.562900000000003;67.87875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 26 16 1.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_288_type:hydrophobic_contacts;1.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_9_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.G;1.D A;A 6;3 1.A_237_236;1.A_288_287;1.A_236_235;1.A_20_19;1.A_88_87;1.A_9_8;1.A_286_285;1.A_86_85;1.A_225_224;1.A_235_234;1.A_210_209;1.A_21_20 1.A_9_8;1.A_18_17;1.A_19_18;1.A_20_19;1.A_21_20;1.A_22_21;1.A_86_85;1.A_88_87;1.A_89_88;1.A_124_123;1.A_165_164;1.A_166_165;1.A_210_209;1.A_223_222;1.A_225_224;1.A_234_233;1.A_235_234;1.A_236_235;1.A_237_236;1.A_238_237;1.A_283_282;1.A_285_284;1.A_286_285;1.A_287_286;1.A_288_287;1.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202460 9 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__1__2.A__2.B_2.C_2.D_2.E_2.F 1gsa 1 holo 93 45 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.B;2.C;2.D;2.E;2.F A;A;A;A;A 2;2;3;4;5 1gsa__1__2.F 2 F GSH SMALLMOLECULE cofactor 11 14.919949999999996;58.9981;67.87875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 26 16 2.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_288_type:hydrophobic_contacts;2.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_9_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.D;2.G A;A 3;6 2.A_237_236;2.A_288_287;2.A_236_235;2.A_20_19;2.A_88_87;2.A_9_8;2.A_286_285;2.A_86_85;2.A_225_224;2.A_235_234;2.A_210_209;2.A_21_20 2.A_9_8;2.A_18_17;2.A_19_18;2.A_20_19;2.A_21_20;2.A_22_21;2.A_86_85;2.A_88_87;2.A_89_88;2.A_124_123;2.A_165_164;2.A_166_165;2.A_210_209;2.A_223_222;2.A_225_224;2.A_234_233;2.A_235_234;2.A_236_235;2.A_237_236;2.A_238_237;2.A_283_282;2.A_285_284;2.A_286_285;2.A_287_286;2.A_288_287;2.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202465 14 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__1__3.A__3.B_3.C_3.D_3.E_3.F 1gsa 1 holo 93 46 3.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 3.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 3.B;3.C;3.D;3.E;3.F A;A;A;A;A 2;2;3;4;5 1gsa__1__3.F 3 F GSH SMALLMOLECULE cofactor 11 -0.008750000000000053;33.14065;45.174249999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 15 3.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;3.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;3.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;3.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;3.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;3.A_288_type:hydrophobic_contacts;3.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;3.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;3.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 3.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 3.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 3.G;3.D A;A 6;3 3.A_237_236;3.A_288_287;3.A_236_235;3.A_20_19;3.A_88_87;3.A_286_285;3.A_86_85;3.A_225_224;3.A_235_234;3.A_210_209;3.A_21_20 3.A_9_8;3.A_18_17;3.A_19_18;3.A_20_19;3.A_21_20;3.A_22_21;3.A_86_85;3.A_88_87;3.A_89_88;3.A_124_123;3.A_165_164;3.A_166_165;3.A_210_209;3.A_223_222;3.A_225_224;3.A_234_233;3.A_235_234;3.A_236_235;3.A_237_236;3.A_238_237;3.A_283_282;3.A_285_284;3.A_286_285;3.A_287_286;3.A_288_287;3.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202470 19 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__1__4.A__4.B_4.C_4.D_4.E_4.F 1gsa 1 holo 93 46 4.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 4.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 4.B;4.C;4.D;4.E;4.F A;A;A;A;A 2;2;3;4;5 1gsa__1__4.F 4 F GSH SMALLMOLECULE cofactor 11 43.63375;42.41995000000001;45.174249999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 15 4.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;4.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;4.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;4.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;4.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;4.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;4.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;4.A_288_type:hydrophobic_contacts;4.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;4.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;4.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;4.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;4.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;4.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 4.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 4.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 4.D;4.G A;A 3;6 4.A_237_236;4.A_288_287;4.A_236_235;4.A_20_19;4.A_88_87;4.A_286_285;4.A_86_85;4.A_225_224;4.A_235_234;4.A_210_209;4.A_21_20 4.A_9_8;4.A_18_17;4.A_19_18;4.A_20_19;4.A_21_20;4.A_22_21;4.A_86_85;4.A_88_87;4.A_89_88;4.A_124_123;4.A_165_164;4.A_166_165;4.A_210_209;4.A_223_222;4.A_225_224;4.A_234_233;4.A_235_234;4.A_236_235;4.A_237_236;4.A_238_237;4.A_283_282;4.A_285_284;4.A_286_285;4.A_287_286;4.A_288_287;4.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202475 24 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__2__1.A__1.B_1.C_1.D_1.E_1.F 1gsa 2 holo 93 45 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.B;1.C;1.D;1.E;1.F A;A;A;A;A 2;2;3;4;5 1gsa__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 28.70505;16.562900000000003;67.87875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 26 16 1.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_288_type:hydrophobic_contacts;1.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_9_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 1.G;1.D A;A 6;3 1.A_237_236;1.A_288_287;1.A_236_235;1.A_20_19;1.A_88_87;1.A_9_8;1.A_286_285;1.A_86_85;1.A_225_224;1.A_235_234;1.A_210_209;1.A_21_20 1.A_9_8;1.A_18_17;1.A_19_18;1.A_20_19;1.A_21_20;1.A_22_21;1.A_86_85;1.A_88_87;1.A_89_88;1.A_124_123;1.A_165_164;1.A_166_165;1.A_210_209;1.A_223_222;1.A_225_224;1.A_234_233;1.A_235_234;1.A_236_235;1.A_237_236;1.A_238_237;1.A_283_282;1.A_285_284;1.A_286_285;1.A_287_286;1.A_288_287;1.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202480 29 1GSA__F__GSH 1.0 A 318.0 F 5.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.7;11.83;14.01;13.84;12.53;11.27;16.74;12.16;15.12;14.02;14.95;14.18;13.22;15.25;14.79;14.15;16.64;14.67;16.8;18.94;11.47;11.63;6.73;10.89;18.65;20.69;21.18;21.85;21.57;26.35;27.88;27.98;23.91;26.43;26.32;27.3;27.97;31.17;35.14;37.57;39.06;25.97;24.46;21.8;22.35;27.8;34.24;40.92;40.3;38.45;20.6;19.27;18.15;17.04;20.62;20.12;19.35;22.57;16.49;15.08;14.58;14.22;16.21;18.24;14.32;13.89;13.24;12.39;10.81;13.25;14.89;14.49;15.09;17.15;14.04;13.86;14.24;15.1;15.87;18.96;16.64;14.27;14.35;16.17;16.91;12.55;16.7;15.24;15.17;13.24;15.81;11.67;18.9;15.62;14.72;10.9;12.92;13.64;9.95;9.35;10.33;14.02;12.37;13.94;11.69;12.94;12.09;13.36;12.13;14.0;16.14;17.08;21.25;22.3;14.26;14.9;15.24;15.34;13.64;17.69;16.98;19.08;16.5;15.68;15.84;16.84;15.02;17.05;16.07;17.34;16.94;16.55;18.19;18.59;18.55;17.25;14.5;13.04;13.02;14.42;13.86;15.68;18.15;22.85;14.78;29.45;30.87;31.71;33.43;32.7;33.19;32.95;31.7;35.35;37.19;43.19;41.48;31.61;31.39;32.38;32.1;31.45;30.14;29.84;31.21;19.51;18.82;18.73;18.99;15.57;15.36;14.27;13.66;18.01;17.4;17.54;18.07;15.84;15.56;15.1;20.11;19.53;19.55;24.3;15.73;16.2;17.11;18.87;16.04;16.72;14.14;13.69;15.93;16.47;17.48;17.89;17.04;16.56;20.02;18.78;24.39;26.67;28.24;30.12;27.42;26.07;28.86;28.53;27.55;26.55;27.91;29.35;28.91;28.07;27.55;29.47;29.28;28.25;25.24;29.08;29.27;31.28;28.79;29.78;31.55;32.22;31.88;31.61;31.9;33.39;31.09;32.04;31.7;32.02;32.49;30.0;34.53;34.7;34.88;38.48;33.99;34.14;34.55;35.84;37.23;35.57;35.32;35.59;36.05;14.0;13.89;14.2;13.47;11.67;11.5;13.83;11.31;14.95;12.83;12.59;16.16;15.65;15.85;16.38;10.35;11.46;12.27;12.35;10.71;16.32;15.22;16.8;20.65;20.9;20.43;19.5;23.32;24.7;26.1;24.32;31.81;21.2;19.22;19.71;20.97;17.5;15.28;16.49;14.21;16.8;17.34;16.49;15.58;19.13;23.5;28.78;24.16;16.26;14.19;15.49;15.54;12.43;9.16;10.41;15.94;16.33;15.28;18.22;14.81;15.92;13.79;13.61;14.34;14.43;12.69;15.49;18.36;14.77;14.88;14.16;12.85;12.85;13.81;15.32;16.66;18.3;18.45;20.52;20.26;24.16;19.47;18.48;18.93;19.65;23.15;15.66;19.06;18.84;18.72;21.09;22.72;17.23;16.29;17.41;13.9;21.35;22.14;20.37;19.76;23.07;27.46;30.5;33.77;35.99;35.99;37.2;19.4;18.86;19.31;19.29;19.14;18.1;20.56;19.38;20.64;22.73;31.05;33.76;32.93;36.07;36.09;33.9;23.81;24.68;26.17;26.25;23.79;22.22;22.5;23.9;23.95;24.97;25.04;26.28;25.13;26.84;24.75;21.05;24.02;23.51;22.46;22.65;23.53;22.37;22.02;20.84;22.22;22.86;23.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;9;10;10;9;7;7;12;6;9;12;10;9;8;8;10;5;9;5;5;9;12;9;9;12;5;9;9;6;6;5;5;12;5;9;10;9;9;8;8;7;8;8;7;9;12;10;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 8;8;8;8;9;9;8;6;6;11;5;8;11;9;8;7;7;9;4;8;4;4;8;11;8;8;11;4;8;8;5;5;4;4;11;4;8;9;8;8;7;7;6;7;7;6;8;11;9;1;1;5;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;P;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSA_A:MET.8-.;1GSA_A:ASP.9-.;1GSA_A:ILE.14-.;1GSA_A:ASN.15-.;1GSA_A:LYS.17-.;1GSA_A:LYS.18-.;1GSA_A:ASP.19-.;1GSA_A:SER.20-.;1GSA_A:SER.21-.;1GSA_A:PHE.22-.;1GSA_A:ALA.23-.;1GSA_A:MET.24-.;1GSA_A:ARG.86-.;1GSA_A:LYS.87-.;1GSA_A:ASP.88-.;1GSA_A:PRO.89-.;1GSA_A:PRO.90-.;1GSA_A:GLU.124-.;1GSA_A:GLY.164-.;1GSA_A:MET.165-.;1GSA_A:GLY.166-.;1GSA_A:GLY.167-.;1GSA_A:ASP.208-.;1GSA_A:ARG.210-.;1GSA_A:LEU.212-.;1GSA_A:LEU.223-.;1GSA_A:ARG.225-.;1GSA_A:GLY.234-.;1GSA_A:ASN.235-.;1GSA_A:LEU.236-.;1GSA_A:ALA.237-.;1GSA_A:ALA.238-.;1GSA_A:GLY.239-.;1GSA_A:GLY.240-.;1GSA_A:PHE.269-.;1GSA_A:GLY.271-.;1GSA_A:ASP.273-.;1GSA_A:GLU.281-.;1GSA_A:ILE.282-.;1GSA_A:ASN.283-.;1GSA_A:VAL.284-.;1GSA_A:THR.285-.;1GSA_A:SER.286-.;1GSA_A:PRO.287-.;1GSA_A:THR.288-.;1GSA_A:CYS.289-.;1GSA_A:ILE.290-.;1GSA_A:ARG.291-.;1GSA_A:GLU.292-.;1GSA_B:MG..-.;1GSA_C:MG..-.;1GSA_D:SO4..-.;1GSA_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 23.57;25.59;25.48;23.56;27.08;26.81;28.37;28.46;29.79;27.81;27.16;26.02;23.48;26.15;30.57;26.51;29.06;32.17;31.16;33.42 23.56999969482422;25.59000015258789;25.479999542236328;23.559999465942383;27.079999923706055;26.809999465942383;28.369998931884766;28.459999084472656;29.790000915527344;27.809999465942383;27.15999984741211;26.020000457763672;23.479999542236328;26.149999618530273;30.56999969482422;26.510000228881836;29.059999465942383;32.16999816894531;31.15999984741211;33.42000198364258 15.34000015258789;16.81999969482422;17.920000076293945;16.65999984741211;19.195000648498535;18.240001678466797;18.44999885559082;22.849998474121094;26.510000228881836;19.530000686645508;23.559999465942383;24.299999237060547;20.65999984741211;19.71000099182129;19.079999923706055;26.679999351501465;27.484999656677246;28.15999984741211;29.079999923706055;27.859999656677246 False 20.0 20.0 0.0 0.2087368965148925 0.7852301597595215 2.0 NotAvailable 0.188 3.95 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2668.0 1.4489460789747235 20.03472272826099 18.045000076293945 2.0 1.8 1GSA False 1GSA_GSH_F 1gsa 1995-06-08 tetrameric X-RAY DIFFRACTION LIGASE 7.5 2.0 1gsa__2__2.A__2.B_2.C_2.D_2.E_2.F 1gsa 2 holo 93 46 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.B;2.C;2.D;2.E;2.F A;A;A;A;A 2;2;3;4;5 1gsa__2__2.F 2 F GSH SMALLMOLECULE cofactor 11 -0.008750000000000053;33.14065;45.174249999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 15 2.A_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_286_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_288_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_288_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_288_type:hydrophobic_contacts;2.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_210_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_235_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_237_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_86_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_225_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.A A 1 316 CATH__3.30.470.20,CATH__3.40.50.20,CATH__3.30.1490.20,SCOP2__8024134,SCOP2__8031857,SCOP2__8036513,SCOP2__8044235,Pfam__PF02951,Pfam__PF02955,UniProt__P04425 2.D;2.G A;A 3;6 2.A_237_236;2.A_288_287;2.A_236_235;2.A_20_19;2.A_88_87;2.A_286_285;2.A_86_85;2.A_225_224;2.A_235_234;2.A_210_209;2.A_21_20 2.A_9_8;2.A_18_17;2.A_19_18;2.A_20_19;2.A_21_20;2.A_22_21;2.A_86_85;2.A_88_87;2.A_89_88;2.A_124_123;2.A_165_164;2.A_166_165;2.A_210_209;2.A_223_222;2.A_225_224;2.A_234_233;2.A_235_234;2.A_236_235;2.A_237_236;2.A_238_237;2.A_283_282;2.A_285_284;2.A_286_285;2.A_287_286;2.A_288_287;2.A_289_288 15.0 0.99 18.0 1.01 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '3406', '117', '116'] ['81.97', '83.73', '56.13', '24.99', '77.34'] ['29.93', '30.85', '27.49', '18.57', '39.80'] ['0.60', '0.18', '0.05', '4.10', '5.00'] ['1.43', '1.56', '4.90', '2.56', '3.45'] ['125.90', '-52.48', '-77.14', '-42.40', '-160.22'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.22'] ['1.23'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.11'] ['-3.75'] ['109.98'] ['O2'] ['2.21'] ['0.40'] ['19'] GSH -1202631 180 5GSS__C__GSH 0.9 0.133 19.71 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.128;0.11;0.11;0.116;0.126;0.109;0.126;0.156;0.146;0.176;0.14;0.103;0.132;0.106;0.132;0.18;0.142;0.153;0.147;0.134;0.121;0.111;0.141;0.147;0.139;0.119;0.089;0.118;0.164;0.103;0.099;0.116;0.105;0.133 0.576;0.114;0.04;-0.241;0.427;-0.35;0.847;0.98;1.16;0.738;-0.089;0.269;0.667;0.07;0.054;1.517;0.687;0.1;1.011;0.085;0.213;-0.061;0.695;0.799;-0.032;-0.195;-0.083;0.137;1.401;0.016;-0.317;0.248;-0.513;0.225 0.905;0.903;0.905;0.937;0.917;0.928;0.91;0.852;0.885;0.888;0.884;0.947;0.888;0.864;0.875;0.857;0.911;0.926;0.901;0.924;0.916;0.921;0.926;0.919;0.89;0.924;0.963;0.936;0.792;0.926;0.933;0.927;0.92;0.907 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.67;15.75;15.2;15.09;12.64;12.11;13.71;10.78;15.24;12.3;14.1;12.65;17.44;18.72;18.49;17.89;21.22;20.46;20.26;21.16;23.47;20.33;21.7;14.4;13.72;13.9;15.26;15.05;12.91;17.26;10.19;10.64;12.91;14.34;10.82;13.13;13.34;17.91;19.54;18.72;19.14;16.22;14.81;15.3;15.17;16.27;14.31;12.49;13.52;10.9;10.41;8.41;11.32;10.93;10.53;10.51;11.58;9.67;9.54;14.78;8.03;14.01;12.03;13.15;11.5;15.28;11.71;12.29;13.29;10.78;34.08;31.93;33.89;32.38;30.03;26.76;24.04;21.19;22.78;20.95;14.98;16.87;16.03;15.54;33.39;34.99;37.53;37.29;35.22;39.77;43.92;44.01;45.37;19.96;22.32;24.35;24.29;20.18;21.87;24.61;28.62;29.29;20.45;18.43;16.09;16.43;19.9;15.89;15.9;14.89;15.52;14.45;12.56;10.78;9.83;10.05;11.41;11.85;13.9;11.77;16.71;16.28;17.26;15.66;17.08;16.4;17.13;16.66;16.35;18.29;19.52;20.99;20.28;18.1;13.7;14.54;16.3;14.35;14.18;14.11;10.9;16.43;15.17;13.35;16.71;13.77;13.91;15.43;13.64;13.71;13.92;15.03;12.55;15.12;16.1;20.57;24.51;13.21;13.9;13.58;13.1;14.35;17.99;16.98;16.17;16.38;16.6;18.0;20.12;13.31;15.85;13.55;16.24;16.32;15.5;14.5;17.47;13.05;14.68;11.38;12.28;13.43;10.5;12.04;12.98;11.65;11.73;12.55;11.34;11.83;14.18;12.8;12.21;12.89;12.57;15.43;10.71;13.99;11.81;12.93;11.7;11.1;12.11;11.86;9.7;11.04;14.58;9.68;9.51;10.29;13.5;10.03;10.83;11.0;15.8;15.3;12.45;13.3;15.03;17.82;10.92;9.94;10.1;11.95;11.26;11.5;12.43;13.19;13.72;11.41;14.31;10.15;15.8;18.57;16.85;15.36;15.45;16.17;11.83;15.01;10.74;21.28;21.67;23.15;24.56;21.65;20.87;20.9;22.48;21.37;24.35;26.21;30.12;18.82;22.45;25.92;27.21;13.42;13.27;11.5;13.05;12.89;16.85;14.86;21.91;10.3;11.51;13.13;11.72;10.52;11.05;11.71;14.73;7.06;9.56;11.19;17.7;14.85;16.05;12.79;13.1;12.15;15.16;12.72;12.5;16.44 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GSS_A:TYR.7-.;5GSS_A:PHE.8-.;5GSS_A:VAL.10-.;5GSS_A:ARG.11-.;5GSS_A:GLY.12-.;5GSS_A:ARG.13-.;5GSS_A:CYS.14-.;5GSS_A:LEU.17-.;5GSS_A:TRP.38-.;5GSS_A:GLN.39-.;5GSS_A:LYS.44-.;5GSS_A:CYS.47-.;5GSS_A:TYR.49-.;5GSS_A:GLY.50-.;5GSS_A:GLN.51-.;5GSS_A:LEU.52-.;5GSS_A:PRO.53-.;5GSS_A:LYS.54-.;5GSS_A:TYR.63-.;5GSS_A:GLN.64-.;5GSS_A:SER.65-.;5GSS_A:ASN.66-.;5GSS_A:THR.67-.;5GSS_A:ILE.68-.;5GSS_A:GLU.97-.;5GSS_A:ARG.100-.;5GSS_A:CYS.101-.;5GSS_A:ILE.104-.;5GSS_A:TYR.108-.;5GSS_A:GLY.205-.;5GSS_B:ASP.94-.;5GSS_B:GLY.95-.;5GSS_B:GLU.97-.;5GSS_B:ASP.98-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 13.82;13.86;15.31;14.83;12.11;14.85;18.42;17.85;18.43;18.08;19.22;17.64;17.83;21.67;31.25;19.1;22.88;27.26;29.57;30.28 13.820000648498535;13.860000610351562;15.3100004196167;14.829999923706055;12.110000610351562;14.850000381469727;18.420000076293945;17.849998474121094;18.43000030517578;18.079999923706055;19.220001220703125;17.64000129699707;17.829999923706055;21.670000076293945;31.25;19.100000381469727;22.8799991607666;27.260000228881836;29.56999969482422;30.280000686645508 14.5;14.84000015258789;14.5;14.085000038146973;14.330000400543213;15.449999809265137;15.5;16.299999237060547;16.65999984741211;16.43000030517578;17.185001373291016;17.635000228881836;17.260000228881836;17.085000038146973;16.220001220703125;18.195000648498535;19.520000457763672;19.3700008392334;18.765000343322754;20.280000686645508 False 20.0 20.0 0.0 0.1897015571594238 0.7940821647644043 1.95 0.2550 0.222 5.84 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.92 6.49 3605.0 1.9809311070570697 20.863068019004537 18.39999961853028 1.95 1.95 6.7 5GSS True 0.033 False True 5GSS_GSH_C 5gss 1997-08-11 dimeric X-RAY DIFFRACTION TRANSFERASE 5.8 1.95 5gss__1__1.A_1.B__1.C 5gss 1 artifact 17 15 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C A 2 5gss__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.4347;8.334150000000001;27.0305 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 15 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H;1.I A;B 4;4 1.B_98_96;1.A_38_36;1.A_13_11;1.A_44_42;1.A_66_64;1.A_65_63;1.A_64_62;1.A_51_49;1.A_52_50 1.A_7_5;1.A_8_6;1.A_12_10;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.B_94_92;1.B_98_96 15.0 0.73 18.0 0.73 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['21.79'] ['18.53'] ['0.87'] ['4.27'] ['-45.63'] ['O32'] ['2.14'] ['0.47'] ['20'] Pass GSH -1202634 183 5GSS__F__GSH 0.917 0.11 20.72 1.0 20.0 1.0 B 210.0 F 2.0 . True 0.14;0.086;0.139;0.132;0.147;0.103;0.102;0.103;0.107;0.133;0.094;0.151;0.159;0.236;0.137;0.102;0.124;0.142;0.139;0.185;0.16;0.127;0.173;0.156;0.099;0.115;0.166;0.177;0.105;0.112;0.123;0.117;0.156;0.102;0.058 0.337;-0.288;-0.032;0.209;1.011;-0.049;-0.138;-0.443;0.088;0.022;0.043;0.868;1.486;1.669;-0.132;0.244;0.484;0.712;0.163;1.629;1.024;-0.278;1.608;0.427;-0.181;0.005;1.184;1.484;-0.513;-0.303;0.771;0.114;1.218;-0.21;-0.787 0.896;0.957;0.89;0.918;0.887;0.931;0.924;0.941;0.93;0.865;0.954;0.887;0.835;0.817;0.889;0.942;0.886;0.907;0.851;0.908;0.873;0.903;0.805;0.878;0.932;0.919;0.875;0.906;0.92;0.945;0.93;0.923;0.876;0.926;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.52;13.52;10.72;10.79;17.05;17.72;19.86;20.07;14.25;12.61;11.89;13.98;9.68;9.51;10.29;13.5;10.03;10.83;11.0;15.8;15.3;15.06;13.11;15.38;15.01;16.87;15.93;18.47;19.44;12.17;12.11;16.52;19.74;12.66;11.81;13.15;9.69;16.32;9.57;13.42;14.63;19.2;21.45;21.16;18.47;21.86;22.98;22.28;23.16;23.54;23.19;25.02;16.1;14.86;13.68;18.37;14.23;16.05;15.17;13.73;15.06;14.08;16.43;12.72;13.34;15.66;19.85;20.9;20.69;21.61;16.7;13.98;14.76;16.4;13.13;12.66;11.71;11.81;9.95;9.62;6.92;12.2;14.37;11.56;11.82;12.86;11.25;9.76;14.05;11.64;15.19;13.03;14.68;13.85;17.98;12.23;13.63;11.36;12.05;33.54;30.69;32.7;31.58;29.46;25.85;25.49;25.1;24.49;22.35;20.1;17.68;17.06;15.86;35.25;38.24;39.21;42.95;37.82;44.41;48.52;54.82;50.91;20.51;21.22;26.07;26.36;22.07;24.07;25.31;30.67;26.97;21.19;20.46;17.16;20.58;18.49;20.26;17.23;15.4;15.75;18.22;15.57;14.29;9.9;15.44;12.77;14.98;14.73;13.64;17.96;16.28;18.65;25.27;18.27;16.61;19.0;20.0;17.59;19.77;17.74;19.93;22.47;18.92;16.01;15.1;17.69;16.5;13.96;13.41;12.25;13.82;17.07;16.92;16.28;14.94;13.86;14.46;18.34;14.48;15.16;16.87;16.46;16.51;18.15;19.55;22.62;14.71;14.65;11.15;15.91;14.07;17.7;16.78;17.66;20.3;20.86;22.3;25.34;15.36;15.67;12.46;15.86;13.76;13.88;15.31;20.19;17.26;13.75;13.19;11.52;12.3;11.26;12.61;11.81;8.86;12.95;15.35;10.29;12.31;12.34;13.49;15.15;12.4;13.12;15.74;12.64;15.4;11.98;14.22;14.73;12.2;14.1;15.49;15.15;16.83;12.73;10.52;11.05;11.71;14.73;7.06;9.56;11.19;17.7;14.85;11.04;12.39;13.16;16.5;8.12;9.03;11.49;14.99;13.66;13.27;14.46;12.05;14.18;12.94;13.7;9.81;16.12;17.03;17.57;15.61;16.13;16.48;12.64;16.05;11.49;20.17;22.11;23.57;25.49;20.33;21.33;24.81;23.51;20.81;26.98;27.03;29.89;15.3;16.12;17.38;16.05;12.87;13.65;18.4;9.85;20.29;22.48;24.24;28.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5 8;4;9;8;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 8;4;9;8;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5GSS_A:ASP.94-.;5GSS_A:GLY.95-.;5GSS_A:GLU.97-.;5GSS_A:ASP.98-.;5GSS_B:TYR.7-.;5GSS_B:PHE.8-.;5GSS_B:VAL.10-.;5GSS_B:ARG.11-.;5GSS_B:GLY.12-.;5GSS_B:ARG.13-.;5GSS_B:CYS.14-.;5GSS_B:LEU.17-.;5GSS_B:TRP.38-.;5GSS_B:GLN.39-.;5GSS_B:LYS.44-.;5GSS_B:CYS.47-.;5GSS_B:TYR.49-.;5GSS_B:GLY.50-.;5GSS_B:GLN.51-.;5GSS_B:LEU.52-.;5GSS_B:PRO.53-.;5GSS_B:LYS.54-.;5GSS_B:TYR.63-.;5GSS_B:GLN.64-.;5GSS_B:SER.65-.;5GSS_B:ASN.66-.;5GSS_B:THR.67-.;5GSS_B:ILE.68-.;5GSS_B:GLU.97-.;5GSS_B:ARG.100-.;5GSS_B:CYS.101-.;5GSS_B:ILE.104-.;5GSS_B:TYR.108-.;5GSS_B:ASN.204-.;5GSS_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 15.35;16.0;15.02;14.56;15.47;15.68;18.86;18.71;19.72;20.11;19.73;18.03;18.7;23.19;34.2;18.46;23.39;27.24;29.37;32.57 15.350000381469727;16.0;15.020000457763672;14.5600004196167;15.469999313354492;15.680000305175781;18.85999870300293;18.71000099182129;19.720001220703125;20.110000610351562;19.73000144958496;18.030000686645508;18.700000762939453;23.190000534057617;34.20000076293945;18.459999084472656;23.389999389648438;27.240001678466797;29.369998931884766;32.56999969482422 15.33500051498413;15.675000190734863;15.355000495910645;15.380000114440918;15.005000114440918;16.225000381469727;16.010000228881836;16.94999885559082;17.740001678466797;17.329999923706055;18.364999771118164;18.920000076293945;18.71000099182129;17.740001678466797;16.43000030517578;19.770000457763672;20.110000610351562;20.100000381469727;20.86500072479248;20.0 False 20.0 20.0 0.0 0.1705024242401123 0.7940821647644043 1.95 0.2550 0.222 5.84 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.92 6.49 3605.0 1.9809311070570697 20.863068019004537 18.39999961853028 1.95 1.95 6.7 5GSS True 0.033 False True 5GSS_GSH_F 5gss 1997-08-11 dimeric X-RAY DIFFRACTION TRANSFERASE 5.8 1.95 5gss__1__1.B__1.F 5gss 1 artifact 17 12 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.F B 2 5gss__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.217450000000003;14.97285;5.38085 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 12 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I B 4 1.B_66_64;1.B_13_11;1.B_64_62;1.B_44_42;1.B_52_50;1.B_65_63;1.B_51_49 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95 15.0 0.68 18.0 0.65 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['21.49'] ['18.51'] ['0.55'] ['4.27'] ['-45.95'] ['O31'] ['2.12'] ['0.49'] ['15'] Pass GSH -1202821 370 1GSY__C__GSH 0.899 0.137 34.84 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.078;0.068;0.139;0.092;0.096;0.151;0.108;0.116;0.12;0.204;0.196;0.115;0.113;0.088;0.126;0.115;0.104;0.105;0.098;0.084;0.07;0.078;0.093;0.106;0.142;0.088;0.096;0.111;0.098;0.102;0.127;0.108;0.122;0.11;0.132 -1.372;-1.49;-0.322;-1.137;-1.159;0.084;-1.0;-0.323;-0.549;1.041;-0.031;-0.343;-0.699;-0.843;-0.68;-0.863;-0.688;-1.159;-0.963;-1.252;-1.25;-1.204;-0.903;-1.002;-0.58;-1.265;-1.07;-0.735;-0.91;-0.637;-0.503;-0.549;-0.829;-0.742;-0.824 0.967;0.978;0.959;0.976;0.958;0.938;0.953;0.949;0.961;0.764;0.933;0.945;0.953;0.939;0.954;0.953;0.969;0.961;0.951;0.984;0.962;0.964;0.97;0.968;0.949;0.961;0.965;0.954;0.959;0.946;0.958;0.958;0.932;0.965;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8928571428571429;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.82;17.57;21.29;29.79;13.37;13.57;5.32;26.33;27.47;30.93;36.06;26.32;17.5;13.67;5.75;8.52;7.79;13.88;16.85;21.93;14.27;17.66;15.24;11.44;4.81;13.27;4.74;27.31;28.71;21.61;19.29;23.18;22.86;24.0;29.0;24.26;12.0;6.81;18.63;23.64;41.32;4.67;2.18;2.08;12.23;19.99;21.82;20.29;14.7;15.25;18.2;16.02;20.25;20.48;21.32;35.04;10.71;11.85;15.78;22.04;31.2;32.02;25.2;13.62;4.99;10.68;28.51;2.73;15.67;22.37;21.29;19.49;28.73;2.17;2.28;31.78;6.54;54.09;52.88;50.61;52.41;50.87;48.06;52.17;49.94;44.6;47.72;52.59;46.08;47.54;43.81;61.99;57.56;52.36;56.37;57.31;55.96;55.02;47.76;37.04;23.89;32.49;34.37;32.51;26.57;31.16;34.55;44.61;41.33;48.45;43.53;40.19;22.57;32.38;26.55;29.62;29.57;31.43;37.27;28.28;26.53;25.07;25.5;24.79;22.68;18.07;33.47;44.41;50.06;56.55;31.12;21.13;24.22;23.84;40.97;16.12;24.67;24.46;16.26;19.12;19.38;14.34;15.6;17.67;17.01;18.54;18.56;20.02;24.88;26.41;23.02;17.6;35.82;28.9;40.84;30.65;24.34;30.17;41.12;8.88;20.94;19.14;21.17;14.61;32.44;27.13;24.57;26.84;24.93;19.36;20.7;32.49;31.39;32.45;23.84;23.72;3.34;18.93;15.77;27.85;23.54;3.59;8.09;10.88;17.92;15.21;3.85;15.93;5.45;5.92;19.45;12.84;19.83;26.71;13.86;4.67;6.23;2.0;6.62;12.53;15.03;3.6;26.62;24.06;20.17;24.74;35.16;15.76;19.55;30.11;31.25;26.42;18.43;14.42;19.43;16.15;16.55;18.31;19.43;13.81;14.25;21.03;22.94;28.6;28.25;26.34;33.4;26.91;26.68;20.53;22.66;29.95;38.98;40.73;33.14;40.04;44.51;47.98;44.65;40.42;45.15;52.6;18.35;20.41;22.06;20.92;12.62;17.89;14.26;2.29;25.02;38.6;41.03;36.59;21.88;17.51;17.05;16.32;20.66;8.18;11.68;17.58;12.82;6.89;16.15;16.9;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;30.64;28.52;23.89;30.11;36.73;39.59;39.9;47.56;29.15;31.0;32.07;38.41;36.75;28.27;32.78;37.41;49.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;6;9;10;12;8;13;9;5;9;5;10;9;10 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:VAL.6-.;1GSY_A:TYR.7-.;1GSY_A:PHE.8-.;1GSY_A:VAL.10-.;1GSY_A:ARG.11-.;1GSY_A:GLY.12-.;1GSY_A:ARG.13-.;1GSY_A:CYS.14-.;1GSY_A:MET.17-.;1GSY_A:TRP.38-.;1GSY_A:LYS.44-.;1GSY_A:CYS.47-.;1GSY_A:TYR.49-.;1GSY_A:GLY.50-.;1GSY_A:GLN.51-.;1GSY_A:LEU.52-.;1GSY_A:PRO.53-.;1GSY_A:LYS.54-.;1GSY_A:TYR.63-.;1GSY_A:GLN.64-.;1GSY_A:SER.65-.;1GSY_A:ASN.66-.;1GSY_A:ALA.67-.;1GSY_A:ILE.68-.;1GSY_A:GLU.97-.;1GSY_A:ARG.100-.;1GSY_A:VAL.104-.;1GSY_A:TYR.108-.;1GSY_A:ASN.204-.;1GSY_A:GLY.205-.;1GSY_B:ASP.94-.;1GSY_B:GLY.95-.;1GSY_B:GLU.97-.;1GSY_B:ASP.98-.;1GSY_B:LYS.102-. 2.0 1.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 30.5;35.35;24.4;29.77;16.48;38.94;42.46;41.76;54.16;32.99;38.13;38.95;42.71;38.76;61.22;31.25;28.3;26.39;15.13;29.06 30.5;35.349998474121094;24.399999618530273;29.770000457763672;16.479999542236328;38.94000244140625;42.46000289916992;41.76000213623047;54.15999984741211;32.9900016784668;38.12999725341797;38.95000076293945;42.709999084472656;38.76000213623047;61.220001220703125;31.25;28.299999237060547;26.389999389648438;15.130000114440918;29.059999465942383 27.5;25.350000381469727;24.790000915527344;22.360000610351562;23.84000015258789;30.110000610351562;26.40499973297119;25.5;28.505000114440918;25.350000381469727;28.299999237060547;29.770000457763672;28.885000228881836;25.5;25.020000457763672;37.584999084472656;38.85000228881836;39.76000213623047;40.3650016784668;40.76000213623047 False 20.0 20.0 0.0 0.3574178218841553 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_C 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__1__1.A__1.C 1gsy 1 artifact 19 12 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.C A 2 1gsy__1__1.C 1 C GSH SMALLMOLECULE cofactor 10 45.9791;49.63245;29.527600000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.E A 3 1.A_38_37;1.A_13_12;1.A_44_43;1.A_65_64;1.A_64_63;1.A_51_50;1.A_52_51 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.A_108_107;1.B_94_93;1.B_98_97 15.0 1.08 18.0 1.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['99.12', '108.95'] ['43.04', '41.94'] ['3.53', '0.18'] ['3.64', '4.73'] ['138.68', '-38.81'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.02'] ['-2.66'] ['1.75'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.46'] ['4.40'] ['119.14'] ['SG2', 'HB22', 'CD1', 'CD1', 'N2'] ['2.54', '2.03', '2.77', '2.32', '2.66'] ['0.66', '0.57', '0.48', '0.42', '0.40'] ['10', '23', '55', '84', '98'] Fail GSH -1202822 371 1GSY__D__GSH 0.903 0.132 47.3 0.95 19.0 1.0 B 210.0 D 2.0 . True 0.081;0.088;0.091;0.137;0.173;0.096;0.085;0.133;0.171;0.12;0.128;0.204;0.135;0.152;0.139;0.107;0.167;0.117;0.118;0.101;0.124;0.085;0.108;0.124;0.122;0.095;0.126;0.215;0.139;0.101;0.129 -1.151;-0.843;-1.01;-0.278;0.248;-1.07;-1.305;-0.181;-0.164;-0.244;-0.418;1.041;-0.787;-0.014;-0.093;-0.939;-0.015;-0.484;-0.612;-1.02;-0.411;-1.101;-0.66;-0.701;-0.829;-1.172;-0.568;1.093;-0.45;-0.866;-0.24 0.957;0.948;0.961;0.903;0.91;0.972;0.951;0.933;0.874;0.873;0.952;0.752;0.926;0.928;0.882;0.94;0.928;0.94;0.897;0.95;0.949;0.951;0.969;0.964;0.932;0.964;0.964;0.917;0.932;0.948;0.919 1.0;1.0;1.0;1.0;1.0;0.8571428571428571;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;0.8888888888888888;0.875;1.0;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75 23.99;22.26;25.61;18.83;26.8;38.44;44.13;20.45;19.3;16.0;18.79;25.81;30.52;30.04;31.18;27.95;33.97;41.75;41.03;37.85;50.02;44.76;43.99;50.95;37.28;30.78;35.6;32.43;36.17;33.31;44.52;37.6;42.46;34.11;29.88;27.83;33.81;28.28;25.48;30.64;16.04;32.12;20.21;33.86;37.32;37.25;33.1;35.77;36.1;36.84;29.22;26.36;29.63;28.82;14.05;16.99;20.53;31.63;42.78;35.92;55.41;33.95;37.31;39.27;41.89;37.01;39.72;45.94;47.86;37.15;40.75;47.74;51.96;50.1;46.45;34.93;42.3;28.63;27.35;30.47;21.23;28.87;36.12;25.13;23.88;22.92;21.47;11.83;37.66;40.44;54.38;58.26;55.11;54.48;59.02;65.41;66.18;58.94;64.16;58.49;63.49;61.03;61.34;52.72;47.66;45.33;43.65;49.82;44.76;41.05;45.25;44.58;41.8;38.11;46.2;50.42;41.1;41.29;36.49;38.45;39.21;32.23;30.29;26.45;20.37;51.1;50.75;47.29;61.77;39.41;39.07;35.76;31.95;48.22;51.89;56.46;56.87;61.73;35.38;23.55;27.7;35.47;27.75;26.73;36.84;20.92;24.9;17.96;13.4;19.66;12.67;6.96;16.29;43.96;39.04;35.82;29.49;37.16;34.22;23.27;31.38;39.53;39.15;42.42;39.57;26.62;25.81;19.05;12.31;28.43;6.26;26.31;2.83;25.04;16.02;21.12;30.41;41.45;25.35;16.59;26.36;31.08;27.76;32.83;12.88;22.84;19.75;5.59;25.95;26.74;23.63;32.93;15.3;24.68;26.01;31.09;38.84;24.36;5.91;27.5;15.44;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;29.0;19.45;20.99;33.71;18.19;24.47;22.42;25.45;31.49;35.29;37.22;34.18;33.65;33.19;35.08;33.87;46.18;43.23;39.17;43.28;45.2;42.43;31.86;39.6;41.32;47.46;48.85;53.22;52.0;45.73;60.39;48.53;47.49;45.71;39.83;34.21;40.69;10.72;45.98;46.23;42.41;44.16;48.06;53.4;64.44;51.63;41.38;49.61;49.57;49.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;9;13;12;8;12;5;12;7;9;15;10;13;5;10;9;8;13;10;7;9;6;9;10;12;8;13;9;9;5 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:ASP.94-.;1GSY_A:GLY.95-.;1GSY_A:ASP.98-.;1GSY_B:TYR.7-.;1GSY_B:PHE.8-.;1GSY_B:VAL.10-.;1GSY_B:ARG.11-.;1GSY_B:GLY.12-.;1GSY_B:ARG.13-.;1GSY_B:CYS.14-.;1GSY_B:MET.17-.;1GSY_B:TRP.38-.;1GSY_B:LYS.44-.;1GSY_B:TYR.49-.;1GSY_B:GLY.50-.;1GSY_B:GLN.51-.;1GSY_B:LEU.52-.;1GSY_B:PRO.53-.;1GSY_B:TYR.63-.;1GSY_B:GLN.64-.;1GSY_B:SER.65-.;1GSY_B:ASN.66-.;1GSY_B:ALA.67-.;1GSY_B:ILE.68-.;1GSY_B:GLU.97-.;1GSY_B:ARG.100-.;1GSY_B:VAL.104-.;1GSY_B:TYR.108-.;1GSY_B:ILE.203-.;1GSY_B:ASN.204-.;1GSY_B:GLY.205-. 9.0 6.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 True 36.46;41.38;40.68;42.85;41.64;34.56;42.46;46.67;50.13;47.63;47.29;43.44;56.83;49.3;73.35;41.06;51.32;53.46;51.58;49.14 36.46000289916992;41.380001068115234;40.68000030517578;42.849998474121094;41.63999938964844;34.560001373291016;42.46000289916992;46.66999816894531;50.12999725341797;47.62999725341797;47.290000915527344;43.44000244140625;56.82999801635742;49.29999923706055;73.35000610351562;41.060001373291016;51.31999969482422;53.46000289916992;51.58000183105469;49.13999938964844 34.26500129699707;35.6150016784668;35.15500068664551;30.744999885559082;35.599998474121094;37.599998474121094;39.13999938964844;39.720001220703125;41.079999923706055;39.40999984741211;41.510000228881836;43.4900016784668;44.52000045776367;39.720001220703125;40.20000076293945;44.55000114440918;45.32999801635742;47.290000915527344;48.220001220703125;47.64499855041504 False 20.0 20.0 0.0 0.1810643672943115 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_D 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__1__1.B__1.D 1gsy 1 artifact 18 11 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.D B 2 1gsy__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 41.9171;71.7988;25.3767 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.F B 3 1.B_66_65;1.B_13_12;1.B_64_63;1.B_38_37;1.B_44_43;1.B_52_51;1.B_65_64;1.B_51_50 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_10_9;1.B_12_11;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107 15.0 1.0 18.0 1.27 23.0 ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.00'] ['-2.10'] ['1.77'] ['OE1,CD1,CG1', 'C2,CA2,N2'] ['2669', '3342'] ['122.02', '111.16'] ['1.83', '2.72'] ['0.02', '0.07'] ['-2.33', '2.34'] ['117.76', '117.54'] ['HN3', 'HA31'] ['1.54', '1.80'] ['0.71', '0.63'] ['6', '13'] Fail GSH -1202823 372 1GSY__C__GSH 0.899 0.137 34.84 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.078;0.068;0.139;0.092;0.096;0.151;0.108;0.116;0.12;0.204;0.196;0.115;0.113;0.088;0.126;0.115;0.104;0.105;0.098;0.084;0.07;0.078;0.093;0.106;0.142;0.088;0.096;0.111;0.098;0.102;0.127;0.108;0.122;0.11;0.132 -1.372;-1.49;-0.322;-1.137;-1.159;0.084;-1.0;-0.323;-0.549;1.041;-0.031;-0.343;-0.699;-0.843;-0.68;-0.863;-0.688;-1.159;-0.963;-1.252;-1.25;-1.204;-0.903;-1.002;-0.58;-1.265;-1.07;-0.735;-0.91;-0.637;-0.503;-0.549;-0.829;-0.742;-0.824 0.967;0.978;0.959;0.976;0.958;0.938;0.953;0.949;0.961;0.764;0.933;0.945;0.953;0.939;0.954;0.953;0.969;0.961;0.951;0.984;0.962;0.964;0.97;0.968;0.949;0.961;0.965;0.954;0.959;0.946;0.958;0.958;0.932;0.965;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8928571428571429;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.82;17.57;21.29;29.79;13.37;13.57;5.32;26.33;27.47;30.93;36.06;26.32;17.5;13.67;5.75;8.52;7.79;13.88;16.85;21.93;14.27;17.66;15.24;11.44;4.81;13.27;4.74;27.31;28.71;21.61;19.29;23.18;22.86;24.0;29.0;24.26;12.0;6.81;18.63;23.64;41.32;4.67;2.18;2.08;12.23;19.99;21.82;20.29;14.7;15.25;18.2;16.02;20.25;20.48;21.32;35.04;10.71;11.85;15.78;22.04;31.2;32.02;25.2;13.62;4.99;10.68;28.51;2.73;15.67;22.37;21.29;19.49;28.73;2.17;2.28;31.78;6.54;54.09;52.88;50.61;52.41;50.87;48.06;52.17;49.94;44.6;47.72;52.59;46.08;47.54;43.81;61.99;57.56;52.36;56.37;57.31;55.96;55.02;47.76;37.04;23.89;32.49;34.37;32.51;26.57;31.16;34.55;44.61;41.33;48.45;43.53;40.19;22.57;32.38;26.55;29.62;29.57;31.43;37.27;28.28;26.53;25.07;25.5;24.79;22.68;18.07;33.47;44.41;50.06;56.55;31.12;21.13;24.22;23.84;40.97;16.12;24.67;24.46;16.26;19.12;19.38;14.34;15.6;17.67;17.01;18.54;18.56;20.02;24.88;26.41;23.02;17.6;35.82;28.9;40.84;30.65;24.34;30.17;41.12;8.88;20.94;19.14;21.17;14.61;32.44;27.13;24.57;26.84;24.93;19.36;20.7;32.49;31.39;32.45;23.84;23.72;3.34;18.93;15.77;27.85;23.54;3.59;8.09;10.88;17.92;15.21;3.85;15.93;5.45;5.92;19.45;12.84;19.83;26.71;13.86;4.67;6.23;2.0;6.62;12.53;15.03;3.6;26.62;24.06;20.17;24.74;35.16;15.76;19.55;30.11;31.25;26.42;18.43;14.42;19.43;16.15;16.55;18.31;19.43;13.81;14.25;21.03;22.94;28.6;28.25;26.34;33.4;26.91;26.68;20.53;22.66;29.95;38.98;40.73;33.14;40.04;44.51;47.98;44.65;40.42;45.15;52.6;18.35;20.41;22.06;20.92;12.62;17.89;14.26;2.29;25.02;38.6;41.03;36.59;21.88;17.51;17.05;16.32;20.66;8.18;11.68;17.58;12.82;6.89;16.15;16.9;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;30.64;28.52;23.89;30.11;36.73;39.59;39.9;47.56;29.15;31.0;32.07;38.41;36.75;28.27;32.78;37.41;49.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;6;9;10;12;8;13;9;5;9;5;10;9;10 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:VAL.6-.;1GSY_A:TYR.7-.;1GSY_A:PHE.8-.;1GSY_A:VAL.10-.;1GSY_A:ARG.11-.;1GSY_A:GLY.12-.;1GSY_A:ARG.13-.;1GSY_A:CYS.14-.;1GSY_A:MET.17-.;1GSY_A:TRP.38-.;1GSY_A:LYS.44-.;1GSY_A:CYS.47-.;1GSY_A:TYR.49-.;1GSY_A:GLY.50-.;1GSY_A:GLN.51-.;1GSY_A:LEU.52-.;1GSY_A:PRO.53-.;1GSY_A:LYS.54-.;1GSY_A:TYR.63-.;1GSY_A:GLN.64-.;1GSY_A:SER.65-.;1GSY_A:ASN.66-.;1GSY_A:ALA.67-.;1GSY_A:ILE.68-.;1GSY_A:GLU.97-.;1GSY_A:ARG.100-.;1GSY_A:VAL.104-.;1GSY_A:TYR.108-.;1GSY_A:ASN.204-.;1GSY_A:GLY.205-.;1GSY_B:ASP.94-.;1GSY_B:GLY.95-.;1GSY_B:GLU.97-.;1GSY_B:ASP.98-.;1GSY_B:LYS.102-. 2.0 1.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 30.5;35.35;24.4;29.77;16.48;38.94;42.46;41.76;54.16;32.99;38.13;38.95;42.71;38.76;61.22;31.25;28.3;26.39;15.13;29.06 30.5;35.349998474121094;24.399999618530273;29.770000457763672;16.479999542236328;38.94000244140625;42.46000289916992;41.76000213623047;54.15999984741211;32.9900016784668;38.12999725341797;38.95000076293945;42.709999084472656;38.76000213623047;61.220001220703125;31.25;28.299999237060547;26.389999389648438;15.130000114440918;29.059999465942383 27.5;25.350000381469727;24.790000915527344;22.360000610351562;23.84000015258789;30.110000610351562;26.40499973297119;25.5;28.505000114440918;25.350000381469727;28.299999237060547;29.770000457763672;28.885000228881836;25.5;25.020000457763672;37.584999084472656;38.85000228881836;39.76000213623047;40.3650016784668;40.76000213623047 False 20.0 20.0 0.0 0.3574178218841553 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_C 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__2__1.A__1.C 1gsy 2 artifact 19 12 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.C A 2 1gsy__2__1.C 1 C GSH SMALLMOLECULE cofactor 10 45.9791;49.63245;29.527600000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.E A 3 1.A_38_37;1.A_13_12;1.A_44_43;1.A_65_64;1.A_64_63;1.A_51_50;1.A_52_51 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.A_108_107;1.B_94_93;1.B_98_97 15.0 1.08 18.0 1.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['99.12', '108.95'] ['43.04', '41.94'] ['3.53', '0.18'] ['3.64', '4.73'] ['138.68', '-38.81'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.02'] ['-2.66'] ['1.75'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.46'] ['4.40'] ['119.14'] ['SG2', 'HB22', 'CD1', 'CD1', 'N2'] ['2.54', '2.03', '2.77', '2.32', '2.66'] ['0.66', '0.57', '0.48', '0.42', '0.40'] ['10', '23', '55', '84', '98'] Fail GSH -1202824 373 1GSY__D__GSH 0.903 0.132 47.3 0.95 19.0 1.0 B 210.0 D 2.0 . True 0.081;0.088;0.091;0.137;0.173;0.096;0.085;0.133;0.171;0.12;0.128;0.204;0.135;0.152;0.139;0.107;0.167;0.117;0.118;0.101;0.124;0.085;0.108;0.124;0.122;0.095;0.126;0.215;0.139;0.101;0.129 -1.151;-0.843;-1.01;-0.278;0.248;-1.07;-1.305;-0.181;-0.164;-0.244;-0.418;1.041;-0.787;-0.014;-0.093;-0.939;-0.015;-0.484;-0.612;-1.02;-0.411;-1.101;-0.66;-0.701;-0.829;-1.172;-0.568;1.093;-0.45;-0.866;-0.24 0.957;0.948;0.961;0.903;0.91;0.972;0.951;0.933;0.874;0.873;0.952;0.752;0.926;0.928;0.882;0.94;0.928;0.94;0.897;0.95;0.949;0.951;0.969;0.964;0.932;0.964;0.964;0.917;0.932;0.948;0.919 1.0;1.0;1.0;1.0;1.0;0.8571428571428571;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;0.8888888888888888;0.875;1.0;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75 23.99;22.26;25.61;18.83;26.8;38.44;44.13;20.45;19.3;16.0;18.79;25.81;30.52;30.04;31.18;27.95;33.97;41.75;41.03;37.85;50.02;44.76;43.99;50.95;37.28;30.78;35.6;32.43;36.17;33.31;44.52;37.6;42.46;34.11;29.88;27.83;33.81;28.28;25.48;30.64;16.04;32.12;20.21;33.86;37.32;37.25;33.1;35.77;36.1;36.84;29.22;26.36;29.63;28.82;14.05;16.99;20.53;31.63;42.78;35.92;55.41;33.95;37.31;39.27;41.89;37.01;39.72;45.94;47.86;37.15;40.75;47.74;51.96;50.1;46.45;34.93;42.3;28.63;27.35;30.47;21.23;28.87;36.12;25.13;23.88;22.92;21.47;11.83;37.66;40.44;54.38;58.26;55.11;54.48;59.02;65.41;66.18;58.94;64.16;58.49;63.49;61.03;61.34;52.72;47.66;45.33;43.65;49.82;44.76;41.05;45.25;44.58;41.8;38.11;46.2;50.42;41.1;41.29;36.49;38.45;39.21;32.23;30.29;26.45;20.37;51.1;50.75;47.29;61.77;39.41;39.07;35.76;31.95;48.22;51.89;56.46;56.87;61.73;35.38;23.55;27.7;35.47;27.75;26.73;36.84;20.92;24.9;17.96;13.4;19.66;12.67;6.96;16.29;43.96;39.04;35.82;29.49;37.16;34.22;23.27;31.38;39.53;39.15;42.42;39.57;26.62;25.81;19.05;12.31;28.43;6.26;26.31;2.83;25.04;16.02;21.12;30.41;41.45;25.35;16.59;26.36;31.08;27.76;32.83;12.88;22.84;19.75;5.59;25.95;26.74;23.63;32.93;15.3;24.68;26.01;31.09;38.84;24.36;5.91;27.5;15.44;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;29.0;19.45;20.99;33.71;18.19;24.47;22.42;25.45;31.49;35.29;37.22;34.18;33.65;33.19;35.08;33.87;46.18;43.23;39.17;43.28;45.2;42.43;31.86;39.6;41.32;47.46;48.85;53.22;52.0;45.73;60.39;48.53;47.49;45.71;39.83;34.21;40.69;10.72;45.98;46.23;42.41;44.16;48.06;53.4;64.44;51.63;41.38;49.61;49.57;49.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;9;13;12;8;12;5;12;7;9;15;10;13;5;10;9;8;13;10;7;9;6;9;10;12;8;13;9;9;5 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:ASP.94-.;1GSY_A:GLY.95-.;1GSY_A:ASP.98-.;1GSY_B:TYR.7-.;1GSY_B:PHE.8-.;1GSY_B:VAL.10-.;1GSY_B:ARG.11-.;1GSY_B:GLY.12-.;1GSY_B:ARG.13-.;1GSY_B:CYS.14-.;1GSY_B:MET.17-.;1GSY_B:TRP.38-.;1GSY_B:LYS.44-.;1GSY_B:TYR.49-.;1GSY_B:GLY.50-.;1GSY_B:GLN.51-.;1GSY_B:LEU.52-.;1GSY_B:PRO.53-.;1GSY_B:TYR.63-.;1GSY_B:GLN.64-.;1GSY_B:SER.65-.;1GSY_B:ASN.66-.;1GSY_B:ALA.67-.;1GSY_B:ILE.68-.;1GSY_B:GLU.97-.;1GSY_B:ARG.100-.;1GSY_B:VAL.104-.;1GSY_B:TYR.108-.;1GSY_B:ILE.203-.;1GSY_B:ASN.204-.;1GSY_B:GLY.205-. 9.0 6.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 True 36.46;41.38;40.68;42.85;41.64;34.56;42.46;46.67;50.13;47.63;47.29;43.44;56.83;49.3;73.35;41.06;51.32;53.46;51.58;49.14 36.46000289916992;41.380001068115234;40.68000030517578;42.849998474121094;41.63999938964844;34.560001373291016;42.46000289916992;46.66999816894531;50.12999725341797;47.62999725341797;47.290000915527344;43.44000244140625;56.82999801635742;49.29999923706055;73.35000610351562;41.060001373291016;51.31999969482422;53.46000289916992;51.58000183105469;49.13999938964844 34.26500129699707;35.6150016784668;35.15500068664551;30.744999885559082;35.599998474121094;37.599998474121094;39.13999938964844;39.720001220703125;41.079999923706055;39.40999984741211;41.510000228881836;43.4900016784668;44.52000045776367;39.720001220703125;40.20000076293945;44.55000114440918;45.32999801635742;47.290000915527344;48.220001220703125;47.64499855041504 False 20.0 20.0 0.0 0.1810643672943115 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_D 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__2__1.B__1.D 1gsy 2 artifact 20 11 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B;2.B A;B;B 1;1;1 209;209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.D B 2 1gsy__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 41.9171;71.7988;25.3767 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 11 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.A;1.B;2.B A;B;B 1;1;1 209;209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.F B 3 1.B_66_65;1.B_13_12;1.B_64_63;1.B_38_37;1.B_44_43;1.B_52_51;1.B_65_64;1.B_51_50 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_10_9;1.B_12_11;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107;2.B_36_35;2.B_39_38 15.0 1.0 18.0 1.27 23.0 ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.00'] ['-2.10'] ['1.77'] ['OE1,CD1,CG1', 'C2,CA2,N2'] ['2669', '3342'] ['122.02', '111.16'] ['1.83', '2.72'] ['0.02', '0.07'] ['-2.33', '2.34'] ['117.76', '117.54'] ['HN3', 'HA31'] ['1.54', '1.80'] ['0.71', '0.63'] ['6', '13'] Fail GSH -1202825 374 1GSY__C__GSH 0.899 0.137 34.84 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.078;0.068;0.139;0.092;0.096;0.151;0.108;0.116;0.12;0.204;0.196;0.115;0.113;0.088;0.126;0.115;0.104;0.105;0.098;0.084;0.07;0.078;0.093;0.106;0.142;0.088;0.096;0.111;0.098;0.102;0.127;0.108;0.122;0.11;0.132 -1.372;-1.49;-0.322;-1.137;-1.159;0.084;-1.0;-0.323;-0.549;1.041;-0.031;-0.343;-0.699;-0.843;-0.68;-0.863;-0.688;-1.159;-0.963;-1.252;-1.25;-1.204;-0.903;-1.002;-0.58;-1.265;-1.07;-0.735;-0.91;-0.637;-0.503;-0.549;-0.829;-0.742;-0.824 0.967;0.978;0.959;0.976;0.958;0.938;0.953;0.949;0.961;0.764;0.933;0.945;0.953;0.939;0.954;0.953;0.969;0.961;0.951;0.984;0.962;0.964;0.97;0.968;0.949;0.961;0.965;0.954;0.959;0.946;0.958;0.958;0.932;0.965;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8928571428571429;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.82;17.57;21.29;29.79;13.37;13.57;5.32;26.33;27.47;30.93;36.06;26.32;17.5;13.67;5.75;8.52;7.79;13.88;16.85;21.93;14.27;17.66;15.24;11.44;4.81;13.27;4.74;27.31;28.71;21.61;19.29;23.18;22.86;24.0;29.0;24.26;12.0;6.81;18.63;23.64;41.32;4.67;2.18;2.08;12.23;19.99;21.82;20.29;14.7;15.25;18.2;16.02;20.25;20.48;21.32;35.04;10.71;11.85;15.78;22.04;31.2;32.02;25.2;13.62;4.99;10.68;28.51;2.73;15.67;22.37;21.29;19.49;28.73;2.17;2.28;31.78;6.54;54.09;52.88;50.61;52.41;50.87;48.06;52.17;49.94;44.6;47.72;52.59;46.08;47.54;43.81;61.99;57.56;52.36;56.37;57.31;55.96;55.02;47.76;37.04;23.89;32.49;34.37;32.51;26.57;31.16;34.55;44.61;41.33;48.45;43.53;40.19;22.57;32.38;26.55;29.62;29.57;31.43;37.27;28.28;26.53;25.07;25.5;24.79;22.68;18.07;33.47;44.41;50.06;56.55;31.12;21.13;24.22;23.84;40.97;16.12;24.67;24.46;16.26;19.12;19.38;14.34;15.6;17.67;17.01;18.54;18.56;20.02;24.88;26.41;23.02;17.6;35.82;28.9;40.84;30.65;24.34;30.17;41.12;8.88;20.94;19.14;21.17;14.61;32.44;27.13;24.57;26.84;24.93;19.36;20.7;32.49;31.39;32.45;23.84;23.72;3.34;18.93;15.77;27.85;23.54;3.59;8.09;10.88;17.92;15.21;3.85;15.93;5.45;5.92;19.45;12.84;19.83;26.71;13.86;4.67;6.23;2.0;6.62;12.53;15.03;3.6;26.62;24.06;20.17;24.74;35.16;15.76;19.55;30.11;31.25;26.42;18.43;14.42;19.43;16.15;16.55;18.31;19.43;13.81;14.25;21.03;22.94;28.6;28.25;26.34;33.4;26.91;26.68;20.53;22.66;29.95;38.98;40.73;33.14;40.04;44.51;47.98;44.65;40.42;45.15;52.6;18.35;20.41;22.06;20.92;12.62;17.89;14.26;2.29;25.02;38.6;41.03;36.59;21.88;17.51;17.05;16.32;20.66;8.18;11.68;17.58;12.82;6.89;16.15;16.9;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;30.64;28.52;23.89;30.11;36.73;39.59;39.9;47.56;29.15;31.0;32.07;38.41;36.75;28.27;32.78;37.41;49.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;6;9;10;12;8;13;9;5;9;5;10;9;10 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 7;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;5;8;9;11;7;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:VAL.6-.;1GSY_A:TYR.7-.;1GSY_A:PHE.8-.;1GSY_A:VAL.10-.;1GSY_A:ARG.11-.;1GSY_A:GLY.12-.;1GSY_A:ARG.13-.;1GSY_A:CYS.14-.;1GSY_A:MET.17-.;1GSY_A:TRP.38-.;1GSY_A:LYS.44-.;1GSY_A:CYS.47-.;1GSY_A:TYR.49-.;1GSY_A:GLY.50-.;1GSY_A:GLN.51-.;1GSY_A:LEU.52-.;1GSY_A:PRO.53-.;1GSY_A:LYS.54-.;1GSY_A:TYR.63-.;1GSY_A:GLN.64-.;1GSY_A:SER.65-.;1GSY_A:ASN.66-.;1GSY_A:ALA.67-.;1GSY_A:ILE.68-.;1GSY_A:GLU.97-.;1GSY_A:ARG.100-.;1GSY_A:VAL.104-.;1GSY_A:TYR.108-.;1GSY_A:ASN.204-.;1GSY_A:GLY.205-.;1GSY_B:ASP.94-.;1GSY_B:GLY.95-.;1GSY_B:GLU.97-.;1GSY_B:ASP.98-.;1GSY_B:LYS.102-. 2.0 1.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 30.5;35.35;24.4;29.77;16.48;38.94;42.46;41.76;54.16;32.99;38.13;38.95;42.71;38.76;61.22;31.25;28.3;26.39;15.13;29.06 30.5;35.349998474121094;24.399999618530273;29.770000457763672;16.479999542236328;38.94000244140625;42.46000289916992;41.76000213623047;54.15999984741211;32.9900016784668;38.12999725341797;38.95000076293945;42.709999084472656;38.76000213623047;61.220001220703125;31.25;28.299999237060547;26.389999389648438;15.130000114440918;29.059999465942383 27.5;25.350000381469727;24.790000915527344;22.360000610351562;23.84000015258789;30.110000610351562;26.40499973297119;25.5;28.505000114440918;25.350000381469727;28.299999237060547;29.770000457763672;28.885000228881836;25.5;25.020000457763672;37.584999084472656;38.85000228881836;39.76000213623047;40.3650016784668;40.76000213623047 False 20.0 20.0 0.0 0.3574178218841553 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_C 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__2__2.A__2.C 1gsy 2 artifact 19 12 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.A;2.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.C A 2 1gsy__2__2.C 2 C GSH SMALLMOLECULE cofactor 10 45.9791;112.93754999999999;33.7924 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 2.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;2.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.A;2.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.E A 3 2.A_38_37;2.A_13_12;2.A_44_43;2.A_65_64;2.A_64_63;2.A_51_50;2.A_52_51 2.A_7_6;2.A_8_7;2.A_12_11;2.A_13_12;2.A_38_37;2.A_44_43;2.A_50_49;2.A_51_50;2.A_52_51;2.A_53_52;2.A_63_62;2.A_64_63;2.A_65_64;2.A_66_65;2.A_97_96;2.A_104_103;2.A_108_107;2.B_94_93;2.B_98_97 15.0 1.08 18.0 1.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['99.12', '108.95'] ['43.04', '41.94'] ['3.53', '0.18'] ['3.64', '4.73'] ['138.68', '-38.81'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.02'] ['-2.66'] ['1.75'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['2.46'] ['4.40'] ['119.14'] ['SG2', 'HB22', 'CD1', 'CD1', 'N2'] ['2.54', '2.03', '2.77', '2.32', '2.66'] ['0.66', '0.57', '0.48', '0.42', '0.40'] ['10', '23', '55', '84', '98'] Fail GSH -1202826 375 1GSY__D__GSH 0.903 0.132 47.3 0.95 19.0 1.0 B 210.0 D 2.0 . True 0.081;0.088;0.091;0.137;0.173;0.096;0.085;0.133;0.171;0.12;0.128;0.204;0.135;0.152;0.139;0.107;0.167;0.117;0.118;0.101;0.124;0.085;0.108;0.124;0.122;0.095;0.126;0.215;0.139;0.101;0.129 -1.151;-0.843;-1.01;-0.278;0.248;-1.07;-1.305;-0.181;-0.164;-0.244;-0.418;1.041;-0.787;-0.014;-0.093;-0.939;-0.015;-0.484;-0.612;-1.02;-0.411;-1.101;-0.66;-0.701;-0.829;-1.172;-0.568;1.093;-0.45;-0.866;-0.24 0.957;0.948;0.961;0.903;0.91;0.972;0.951;0.933;0.874;0.873;0.952;0.752;0.926;0.928;0.882;0.94;0.928;0.94;0.897;0.95;0.949;0.951;0.969;0.964;0.932;0.964;0.964;0.917;0.932;0.948;0.919 1.0;1.0;1.0;1.0;1.0;0.8571428571428571;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;0.8888888888888888;0.875;1.0;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75 23.99;22.26;25.61;18.83;26.8;38.44;44.13;20.45;19.3;16.0;18.79;25.81;30.52;30.04;31.18;27.95;33.97;41.75;41.03;37.85;50.02;44.76;43.99;50.95;37.28;30.78;35.6;32.43;36.17;33.31;44.52;37.6;42.46;34.11;29.88;27.83;33.81;28.28;25.48;30.64;16.04;32.12;20.21;33.86;37.32;37.25;33.1;35.77;36.1;36.84;29.22;26.36;29.63;28.82;14.05;16.99;20.53;31.63;42.78;35.92;55.41;33.95;37.31;39.27;41.89;37.01;39.72;45.94;47.86;37.15;40.75;47.74;51.96;50.1;46.45;34.93;42.3;28.63;27.35;30.47;21.23;28.87;36.12;25.13;23.88;22.92;21.47;11.83;37.66;40.44;54.38;58.26;55.11;54.48;59.02;65.41;66.18;58.94;64.16;58.49;63.49;61.03;61.34;52.72;47.66;45.33;43.65;49.82;44.76;41.05;45.25;44.58;41.8;38.11;46.2;50.42;41.1;41.29;36.49;38.45;39.21;32.23;30.29;26.45;20.37;51.1;50.75;47.29;61.77;39.41;39.07;35.76;31.95;48.22;51.89;56.46;56.87;61.73;35.38;23.55;27.7;35.47;27.75;26.73;36.84;20.92;24.9;17.96;13.4;19.66;12.67;6.96;16.29;43.96;39.04;35.82;29.49;37.16;34.22;23.27;31.38;39.53;39.15;42.42;39.57;26.62;25.81;19.05;12.31;28.43;6.26;26.31;2.83;25.04;16.02;21.12;30.41;41.45;25.35;16.59;26.36;31.08;27.76;32.83;12.88;22.84;19.75;5.59;25.95;26.74;23.63;32.93;15.3;24.68;26.01;31.09;38.84;24.36;5.91;27.5;15.44;19.2;24.25;31.82;41.08;23.41;23.51;36.87;38.75;43.95;29.0;19.45;20.99;33.71;18.19;24.47;22.42;25.45;31.49;35.29;37.22;34.18;33.65;33.19;35.08;33.87;46.18;43.23;39.17;43.28;45.2;42.43;31.86;39.6;41.32;47.46;48.85;53.22;52.0;45.73;60.39;48.53;47.49;45.71;39.83;34.21;40.69;10.72;45.98;46.23;42.41;44.16;48.06;53.4;64.44;51.63;41.38;49.61;49.57;49.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;9;13;12;8;12;5;12;7;9;15;10;13;5;10;9;8;13;10;7;9;6;9;10;12;8;13;9;9;5 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 8;4;8;12;11;7;11;4;11;6;8;14;9;12;4;9;8;7;12;9;6;8;5;8;9;11;7;12;8;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSY_A:ASP.94-.;1GSY_A:GLY.95-.;1GSY_A:ASP.98-.;1GSY_B:TYR.7-.;1GSY_B:PHE.8-.;1GSY_B:VAL.10-.;1GSY_B:ARG.11-.;1GSY_B:GLY.12-.;1GSY_B:ARG.13-.;1GSY_B:CYS.14-.;1GSY_B:MET.17-.;1GSY_B:TRP.38-.;1GSY_B:LYS.44-.;1GSY_B:TYR.49-.;1GSY_B:GLY.50-.;1GSY_B:GLN.51-.;1GSY_B:LEU.52-.;1GSY_B:PRO.53-.;1GSY_B:TYR.63-.;1GSY_B:GLN.64-.;1GSY_B:SER.65-.;1GSY_B:ASN.66-.;1GSY_B:ALA.67-.;1GSY_B:ILE.68-.;1GSY_B:GLU.97-.;1GSY_B:ARG.100-.;1GSY_B:VAL.104-.;1GSY_B:TYR.108-.;1GSY_B:ILE.203-.;1GSY_B:ASN.204-.;1GSY_B:GLY.205-. 9.0 6.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 True 36.46;41.38;40.68;42.85;41.64;34.56;42.46;46.67;50.13;47.63;47.29;43.44;56.83;49.3;73.35;41.06;51.32;53.46;51.58;49.14 36.46000289916992;41.380001068115234;40.68000030517578;42.849998474121094;41.63999938964844;34.560001373291016;42.46000289916992;46.66999816894531;50.12999725341797;47.62999725341797;47.290000915527344;43.44000244140625;56.82999801635742;49.29999923706055;73.35000610351562;41.060001373291016;51.31999969482422;53.46000289916992;51.58000183105469;49.13999938964844 34.26500129699707;35.6150016784668;35.15500068664551;30.744999885559082;35.599998474121094;37.599998474121094;39.13999938964844;39.720001220703125;41.079999923706055;39.40999984741211;41.510000228881836;43.4900016784668;44.52000045776367;39.720001220703125;40.20000076293945;44.55000114440918;45.32999801635742;47.290000915527344;48.220001220703125;47.64499855041504 False 20.0 20.0 0.0 0.1810643672943115 0.5533740520477295 2.44 NotAvailable 0.194 15.75 1.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 75.83 0.0 3479.0 2.2169030383695887 34.838338699242136 33.58000183105469 2.44 2.4 1GSY True False False 1GSY_GSH_D 1gsy 1996-10-25 dimeric X-RAY DIFFRACTION TRANSFERASE 2.44 1gsy__2__2.B__2.D 1gsy 2 artifact 20 12 2.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.B;2.A;2.B B;A;B 1;1;1 209;209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.D B 2 1gsy__2__2.D 2 D GSH SMALLMOLECULE cofactor 11 41.9171;90.7712;37.9433 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 12 2.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.B_64_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.B_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.B_51_type:hydrophobic_contacts;2.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 1.B;2.A;2.B B;A;B 1;1;1 209;209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044373,SCOP2B__8037507,Pfam__PF14497,Pfam__PF02798,UniProt__P19157 2.F B 3 2.B_65_64;2.B_51_50;2.B_64_63;2.B_44_43;2.B_52_51;2.B_66_65;2.B_13_12;2.B_38_37 1.B_36_35;1.B_39_38;2.A_94_93;2.A_98_97;2.B_7_6;2.B_8_7;2.B_10_9;2.B_12_11;2.B_13_12;2.B_38_37;2.B_44_43;2.B_50_49;2.B_51_50;2.B_52_51;2.B_53_52;2.B_64_63;2.B_65_64;2.B_66_65;2.B_97_96;2.B_108_107 15.0 1.0 18.0 1.27 23.0 ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.00'] ['-2.10'] ['1.77'] ['OE1,CD1,CG1', 'C2,CA2,N2'] ['2669', '3342'] ['122.02', '111.16'] ['1.83', '2.72'] ['0.02', '0.07'] ['-2.33', '2.34'] ['117.76', '117.54'] ['HN3', 'HA31'] ['1.54', '1.80'] ['0.71', '0.63'] ['6', '13'] Fail GSH -1205110 60 2VD0__G__GSH 0.901 0.166 27.48 0.75 20.0 1.0 B 1201.0 G 2.0 . True 0.155;0.121;0.157;0.117;0.12;0.096;0.181;0.116;0.113;0.128;0.186;0.135;0.155;0.128;0.205;0.143;0.153;0.13;0.105;0.137;0.109;0.233;0.125;0.128;0.113;0.126;0.164;0.137;0.178;0.127;0.175;0.173;0.114;0.118;0.238;0.174;0.19 0.436;-0.37;0.404;-0.43;-0.385;-0.723;0.843;-0.36;-0.713;-0.015;0.336;0.08;0.181;-0.323;0.691;0.287;0.382;-0.628;-0.753;0.013;-0.321;0.748;-0.379;-0.044;-0.603;-0.186;0.098;0.036;0.591;-0.062;0.554;0.406;-0.344;-0.226;1.913;0.801;nan 0.982;0.974;0.974;0.969;0.944;0.972;0.944;0.951;0.974;0.979;0.927;0.982;0.956;0.975;0.905;0.863;0.889;0.918;0.937;0.957;0.973;0.896;0.955;0.947;0.968;0.956;0.959;0.969;0.966;0.978;0.968;0.966;0.951;0.943;0.927;0.967;0.802 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.01;11.07;11.0;11.84;10.98;12.07;13.3;12.47;12.36;13.61;17.21;16.96;19.94;12.49;13.15;13.65;13.67;13.29;13.44;13.98;14.71;15.86;16.2;15.79;16.29;18.45;21.29;20.43;15.88;17.08;16.93;16.82;17.2;19.4;19.17;20.95;15.8;15.34;15.23;15.08;14.71;14.23;13.11;12.49;11.7;12.27;12.23;11.99;15.32;16.07;16.1;16.03;16.5;18.72;20.46;20.63;21.75;22.6;20.9;17.45;18.04;15.91;16.16;17.11;20.13;22.98;21.21;15.32;14.56;14.15;13.63;14.38;15.27;14.33;14.98;17.28;18.06;18.49;13.55;13.52;13.83;13.94;12.95;13.16;12.9;13.24;12.24;13.48;15.12;22.2;21.55;18.48;23.73;12.01;10.94;10.78;10.37;10.93;10.42;10.43;11.03;11.65;9.99;9.45;8.5;8.95;11.58;11.97;11.98;11.99;12.13;13.04;12.34;11.68;38.2;40.49;41.36;42.18;40.84;43.29;45.99;47.1;47.2;42.3;41.8;41.93;42.0;40.9;40.28;39.33;39.11;39.09;39.58;39.16;39.57;39.44;39.19;41.55;41.54;41.04;41.31;41.6;41.51;41.56;34.04;33.83;33.61;33.55;33.8;33.94;34.9;37.04;37.55;29.84;29.67;29.43;29.3;29.86;29.96;28.8;30.61;25.91;25.29;24.4;23.49;24.35;22.52;20.23;20.34;19.64;18.91;19.51;23.98;23.44;23.76;24.73;22.82;22.85;21.23;19.88;24.08;27.26;32.79;34.91;35.57;19.76;18.75;18.32;18.0;18.44;19.13;17.74;19.12;17.68;17.02;17.59;17.98;16.52;17.42;17.6;17.52;18.15;18.55;18.6;18.58;17.57;17.01;19.34;21.0;18.82;17.12;16.4;19.24;19.31;19.02;17.78;19.57;19.63;14.88;13.01;11.93;11.5;13.13;12.36;14.98;14.09;13.81;11.28;11.03;10.21;9.62;11.48;15.45;9.5;9.62;10.3;10.51;10.02;10.12;11.48;11.54;10.06;10.39;10.85;11.2;9.89;10.92;10.82;11.3;11.55;10.84;11.73;11.36;10.76;14.51;15.47;15.32;15.23;15.82;18.74;23.65;21.6;17.71;19.28;19.64;19.93;18.79;22.3;24.93;26.79;28.62;28.48;25.83;25.42;24.15;23.92;23.59;23.97;22.66;25.27;24.41;24.74;31.36;33.92;35.59;36.26;33.88;11.49;11.48;11.06;10.01;12.01;12.54;14.16;12.75;12.79;12.37;12.77;13.2;32.18;32.62;32.89;34.01;36.59;38.51;42.8;41.86;43.5;41.71;34.23;37.79;41.99;43.35;34.62;42.39;43.82;30.94;43.95;33.18;45.02;44.5;33.05;33.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;24 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD0_A:ALA.90-.;2VD0_A:ASP.93-.;2VD0_A:THR.94-.;2VD0_A:ASP.96-.;2VD0_A:ASP.97-.;2VD0_B:TYR.8-.;2VD0_B:PHE.9-.;2VD0_B:MET.11-.;2VD0_B:ARG.12-.;2VD0_B:GLY.13-.;2VD0_B:ARG.14-.;2VD0_B:ALA.15-.;2VD0_B:ILE.17-.;2VD0_B:ILE.18-.;2VD0_B:GLN.36-.;2VD0_B:TRP.39-.;2VD0_B:PRO.40-.;2VD0_B:LYS.43-.;2VD0_B:LEU.46-.;2VD0_B:PHE.48-.;2VD0_B:GLY.49-.;2VD0_B:LYS.50-.;2VD0_B:ILE.51-.;2VD0_B:PRO.52-.;2VD0_B:ILE.53-.;2VD0_B:HIS.62-.;2VD0_B:GLN.63-.;2VD0_B:SER.64-.;2VD0_B:LEU.65-.;2VD0_B:ALA.66-.;2VD0_B:ILE.67-.;2VD0_B:ASP.96-.;2VD0_B:SER.100-.;2VD0_B:TRP.104-.;2VD0_B:ALA.105-.;2VD0_B:TYR.152-.;2VD0_F:D27..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 20.0 False 17.13;19.04;15.13;5.86;17.46;21.96;27.07;29.32;32.04;29.79;31.19;31.66;30.74;31.1;29.63;34.53;35.79;36.6;37.66;35.8 17.130001068115234;19.040000915527344;15.130000114440918;5.860000133514404;17.459999084472656;21.959999084472656;27.06999969482422;29.31999969482422;32.040000915527344;29.790000915527344;31.190000534057617;31.65999984741211;30.740001678466797;31.100000381469727;29.630001068115234;34.529998779296875;35.790000915527344;36.599998474121094;37.65999984741211;35.79999923706055 17.019999504089355;17.59000015258789;17.4399995803833;17.59500026702881;16.460000038146973;18.399999618530273;19.040000915527344;20.445000648498535;22.449999809265137;20.630001068115234;23.760000228881836;23.920000076293945;23.440000534057617;22.600000381469727;21.220001220703125;30.92000102996826;33.79999923706055;33.82999801635742;34.529998779296875;33.295000076293945 True 20.0 20.0 0.0 0.2745330333709717 1.3189852237701416 2.2 0.247 0.187 3.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.83 5.18 6926.0 1.2962765174378852 27.690662779423874 23.770000457763672 2.2 2.2 1.90 2VD0 True 0.06 False False 2VD0_GSH_G 2vd0 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.2 2vd0__1__1.A_1.B__1.F_1.G 2vd0 1 holo 37 19 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G B;B 3;2 2vd0__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 127.8895;19.774299999999997;4.279400000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 12 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrophobic_contacts;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.K;1.J B;B;A 3;5;5 1.B_50_48;1.B_51_49;1.B_63_61;1.B_14_12;1.B_43_41;1.B_65_63;1.B_96_94;1.B_64_62;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94 15.0 3.09 18.0 1.58 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['28.70', '29.94'] ['7.47', '6.32'] ['1.78', '0.88'] ['0.25', '0.43'] ['145.22', '-35.62'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.13', '8.87'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '303', '9832'] ['113.38', '124.09', '114.19', '112.74', '123.30'] ['3.41', '2.27', '1.12', '3.47', '2.49'] ['0.08', '0.02', '1.54', '0.28', '0.00'] ['2.17', '-3.89', '-4.13', '2.45', '-2.21'] ['120.78', '115.26', '109.55', '121.25', '117.79'] ['O12', 'O12', 'O12', 'C1'] ['2.13', '2.44', '2.63', '2.26'] ['0.81', '0.51', '0.47', '0.48'] ['6', '7', '9', '8'] Fail GSH -1205111 61 2VD0__E__GSH 0.847 0.208 41.22 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.108;0.146;0.13;0.104;0.086;0.145;0.148;0.155;0.135;0.29;0.22;0.113;0.15;0.184;0.161;0.162;0.119;0.143;0.104;0.105;0.126;0.148;0.161;0.173;0.152;0.142;0.117;0.121;0.09;0.125;0.144;0.112;0.132;0.134;0.173;0.121 -0.488;0.183;-0.102;-0.842;-0.693;-0.253;0.311;0.181;-0.192;1.919;1.869;-0.3;-0.36;0.702;0.466;0.535;-0.774;-0.043;-0.453;-0.752;-0.186;-0.133;0.433;0.499;0.383;-0.062;-0.43;-0.228;-0.801;-0.098;0.215;-0.329;-0.206;0.0;0.406;-0.37 0.953;0.92;0.916;0.956;0.971;0.949;0.985;0.966;0.969;0.754;0.855;0.918;0.77;0.898;0.925;0.942;0.952;0.962;0.971;0.973;0.965;0.972;0.971;0.979;0.984;0.958;0.969;0.941;0.97;0.96;0.974;0.983;0.978;0.967;0.966;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.58;22.49;23.59;24.18;21.56;18.59;17.74;18.51;16.97;17.98;17.23;17.4;24.81;26.91;27.35;27.49;27.12;29.29;30.51;31.2;32.11;32.31;30.87;27.96;28.12;25.03;24.34;28.11;30.73;34.36;35.1;23.1;20.87;19.78;19.88;20.63;19.52;19.74;17.87;18.33;19.65;19.22;18.78;18.38;17.83;16.55;17.4;17.32;16.81;17.56;18.04;19.85;26.15;30.2;29.96;30.58;31.62;15.69;15.25;14.32;14.5;15.23;13.51;12.52;12.67;12.53;12.45;12.74;9.06;10.41;12.84;13.75;14.21;14.26;14.21;14.22;13.19;13.65;47.87;49.38;49.98;50.35;49.46;51.61;54.16;55.07;54.53;50.94;50.57;50.24;50.09;50.47;50.59;50.56;50.22;50.41;50.22;50.46;49.62;50.37;50.3;49.82;49.38;49.19;48.99;49.37;49.53;49.87;44.24;43.77;43.57;43.33;43.44;42.48;42.95;41.68;40.7;38.69;37.21;35.76;35.47;37.36;38.13;38.33;38.43;28.41;25.93;25.44;24.23;25.44;23.11;22.84;19.9;22.47;18.17;21.23;25.43;25.47;25.69;26.2;24.84;24.74;23.32;22.87;25.05;27.71;31.83;34.47;34.31;22.35;22.03;21.18;20.97;21.87;21.81;22.4;22.09;20.58;20.09;20.13;20.11;19.92;19.65;20.29;20.0;20.34;20.47;20.26;20.58;20.89;21.13;21.0;19.35;17.42;16.79;16.34;17.3;17.42;15.18;15.47;15.66;15.94;15.73;15.53;15.43;15.75;15.72;14.51;15.03;10.22;13.78;14.96;15.34;14.46;14.78;15.8;19.1;13.09;12.92;12.57;12.04;12.16;14.47;11.81;13.08;12.62;12.47;12.59;13.66;12.17;13.01;12.89;13.99;15.53;12.59;12.89;11.69;13.0;14.71;15.86;16.2;15.79;16.29;18.45;21.29;20.43;19.55;21.01;21.04;21.27;20.98;24.9;20.44;21.61;21.58;21.9;21.99;21.8;22.27;21.87;21.97;22.54;21.1;23.29;21.6;22.4;22.33;22.86;22.82;23.49;23.17;12.1;11.84;11.55;10.63;12.32;13.57;14.48;12.35;17.05;13.63;14.0;14.06;13.45;12.96;13.11;12.7;12.86;10.87;11.46;11.36;10.74;11.29;15.49;16.37;18.41;11.78;12.08;12.24;13.2;12.62;13.07;11.1;14.51;15.47;15.32;15.23;15.82;18.74;23.65;21.6;15.76;16.52;16.09;16.62;16.94;18.79;21.79;20.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD0_A:TYR.8-.;2VD0_A:PHE.9-.;2VD0_A:MET.11-.;2VD0_A:ARG.12-.;2VD0_A:GLY.13-.;2VD0_A:ARG.14-.;2VD0_A:ALA.15-.;2VD0_A:ILE.17-.;2VD0_A:ILE.18-.;2VD0_A:GLN.36-.;2VD0_A:TRP.39-.;2VD0_A:PRO.40-.;2VD0_A:LYS.43-.;2VD0_A:LEU.46-.;2VD0_A:PHE.48-.;2VD0_A:GLY.49-.;2VD0_A:LYS.50-.;2VD0_A:ILE.51-.;2VD0_A:PRO.52-.;2VD0_A:ILE.53-.;2VD0_A:HIS.62-.;2VD0_A:GLN.63-.;2VD0_A:SER.64-.;2VD0_A:LEU.65-.;2VD0_A:ALA.66-.;2VD0_A:ILE.67-.;2VD0_A:ASP.96-.;2VD0_A:SER.100-.;2VD0_A:TRP.104-.;2VD0_A:ALA.105-.;2VD0_A:TYR.152-.;2VD0_B:ALA.90-.;2VD0_B:ASP.93-.;2VD0_B:THR.94-.;2VD0_B:ASP.96-.;2VD0_B:ASP.97-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 25.62;28.85;26.55;20.83;28.99;31.73;36.07;40.07;41.13;41.88;45.61;47.36;45.46;45.88;46.44;50.18;53.73;55.43;56.48;56.04 25.6200008392334;28.849998474121094;26.549999237060547;20.829999923706055;28.989999771118164;31.73000144958496;36.06999969482422;40.06999969482422;41.12999725341797;41.880001068115234;45.6099967956543;47.36000061035156;45.46000289916992;45.880001068115234;46.44000244140625;50.18000030517578;53.72999954223633;55.43000030517578;56.480003356933594;56.040000915527344 16.940000534057617;19.5649995803833;18.225000381469727;18.600000381469727;17.785000801086426;20.579999923706055;21.839999198913574;23.094999313354492;25.64000129699707;24.740001678466797;26.175000190734863;29.290000915527344;29.06999969482422;25.690000534057617;23.31999969482422;31.829999923706055;38.06999969482422;40.06999969482422;42.180002212524414;35.55500030517578 False 20.0 20.0 0.0 0.2742166519165039 1.3189852237701416 2.2 0.247 0.187 3.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.83 5.18 6926.0 1.2962765174378852 27.690662779423874 23.770000457763672 2.2 2.2 1.90 2VD0 True 0.06 False False 2VD0_GSH_E 2vd0 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.2 2vd0__1__1.A_1.B__1.E 2vd0 1 artifact 18 12 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E A 2 2vd0__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 111.94365;26.91375;-8.91215 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J A 5 1.A_65_63;1.A_50_48;1.A_64_62;1.A_51_49;1.A_63_61;1.A_14_12;1.A_43_41;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_48_46;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 3.16 18.0 1.12 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['118.54', '35.43', '36.61'] ['49.16', '6.85', '5.80'] ['0.53', '3.94', '7.60'] ['4.58', '0.17', '0.12'] ['-25.73', '138.43', '-42.34'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.32', '9.21'] ['1.42', '1.41'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.00', '0.26'] ['-2.00', '2.17'] ['119.54', '120.29'] Fail GSH -1205113 63 2VD0__I__GSH 0.779 0.276 59.6 1.0 20.0 1.0 D 1200.0 I 2.0 . True 0.17;0.191;0.183;0.237;0.144;0.183;0.132;0.228;0.143;0.107;0.107;0.172;0.128;0.181;0.135;0.323;0.36;0.339;0.212;0.17;0.154;0.152;0.177;0.164;0.142;0.151;0.156;0.111;0.163;0.184;0.228;0.174;0.133;0.181;0.119;0.127;0.312;0.147 0.703;0.675;0.861;1.361;-0.027;0.881;-0.02;1.73;0.139;-0.799;-0.354;0.135;-0.044;0.666;-0.192;2.396;4.743;3.55;0.467;0.444;0.334;0.373;0.0;0.349;0.194;0.106;0.186;-0.432;0.084;0.813;1.512;0.774;-0.229;0.525;-0.261;-0.041;3.23;0.273 0.978;0.948;0.969;0.958;0.929;0.906;0.902;0.823;0.883;0.935;0.96;0.923;0.954;0.916;0.949;0.782;0.859;0.862;0.751;0.858;0.928;0.881;0.842;0.933;0.943;0.921;0.929;0.96;0.947;0.94;0.971;0.942;0.937;0.956;0.904;0.918;0.555;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.56;17.76;17.65;18.73;17.18;18.32;18.7;17.88;18.37;18.74;22.93;23.59;26.13;17.77;18.48;19.13;18.5;19.24;18.7;18.15;21.18;23.02;23.76;24.48;22.4;23.39;25.57;21.29;25.36;26.87;27.51;28.2;27.46;29.03;31.09;30.73;27.67;28.33;28.6;28.11;28.22;28.78;29.3;28.15;30.36;28.76;29.88;34.47;34.45;35.25;35.66;33.72;31.82;30.25;30.89;27.68;30.67;30.32;31.26;36.3;37.71;38.09;38.08;38.0;40.58;42.1;42.57;42.38;43.25;42.19;36.94;36.76;35.05;34.71;36.48;38.34;40.16;39.88;33.57;32.48;31.19;31.15;32.17;32.43;32.44;34.8;36.26;36.46;36.45;30.1;29.18;28.28;28.04;27.65;26.86;26.06;25.77;26.85;27.48;28.25;34.5;35.21;37.24;34.52;25.52;24.89;24.75;25.21;25.06;24.02;22.99;22.84;22.44;23.58;22.35;21.74;21.72;22.87;22.6;23.08;23.37;22.48;22.23;21.0;23.0;62.62;64.19;64.99;65.27;64.3;65.33;66.41;66.69;66.59;68.79;68.83;68.69;68.82;68.9;68.9;68.88;68.84;69.1;68.87;68.42;69.02;68.87;68.88;68.51;68.16;67.66;67.87;68.25;68.41;68.49;61.25;60.4;59.92;59.88;60.22;59.96;60.49;60.54;60.68;51.9;50.41;49.32;49.08;50.45;50.44;50.71;49.71;42.9;41.13;40.37;40.08;40.93;39.49;39.13;38.3;38.62;36.95;38.37;39.86;39.02;38.73;38.59;37.83;37.2;35.94;35.28;36.95;38.11;39.02;42.79;43.44;35.15;34.68;33.77;33.56;34.83;35.09;34.86;35.94;33.16;32.77;32.66;32.28;32.94;32.41;32.96;32.16;32.33;32.7;32.51;32.51;32.66;30.41;32.77;33.97;31.66;30.24;29.87;31.74;32.1;31.9;32.08;28.02;26.42;25.01;24.8;26.58;26.91;27.16;25.33;27.48;26.98;23.42;22.57;21.53;21.87;21.42;21.9;22.77;20.78;23.06;22.01;21.58;21.5;21.08;21.98;23.07;21.05;20.97;20.67;20.0;21.23;22.3;23.22;21.52;20.12;20.26;20.53;20.46;19.95;21.26;21.79;22.48;23.72;21.6;20.8;20.75;22.24;23.6;25.25;25.86;26.05;25.26;28.56;29.63;30.96;39.81;41.93;43.28;43.51;41.77;42.0;56.76;58.19;59.44;59.69;57.86;57.53;56.99;56.91;56.57;56.53;56.79;56.97;56.89;57.03;60.98;62.45;63.51;63.53;62.51;21.75;21.63;21.78;21.22;21.5;21.91;20.58;21.49;21.08;20.48;22.2;22.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;9;11;10;7;9;6;9;9;7;15;6;13 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;8;10;9;6;8;5;8;8;6;14;5;12 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;8;10;9;6;8;5;8;8;6;14;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD0_C:ALA.90-.;2VD0_C:ASP.93-.;2VD0_C:THR.94-.;2VD0_C:ASP.96-.;2VD0_C:ASP.97-.;2VD0_C:PHE.98-.;2VD0_D:TYR.8-.;2VD0_D:PHE.9-.;2VD0_D:MET.11-.;2VD0_D:ARG.12-.;2VD0_D:GLY.13-.;2VD0_D:ARG.14-.;2VD0_D:ALA.15-.;2VD0_D:ILE.17-.;2VD0_D:ILE.18-.;2VD0_D:GLN.36-.;2VD0_D:TRP.39-.;2VD0_D:PRO.40-.;2VD0_D:LYS.43-.;2VD0_D:LEU.46-.;2VD0_D:PHE.48-.;2VD0_D:GLY.49-.;2VD0_D:LYS.50-.;2VD0_D:ILE.51-.;2VD0_D:PRO.52-.;2VD0_D:ILE.53-.;2VD0_D:LEU.61-.;2VD0_D:HIS.62-.;2VD0_D:GLN.63-.;2VD0_D:SER.64-.;2VD0_D:LEU.65-.;2VD0_D:ALA.66-.;2VD0_D:ILE.67-.;2VD0_D:ASP.96-.;2VD0_D:SER.100-.;2VD0_D:TRP.104-.;2VD0_D:ALA.105-.;2VD0_D:TYR.152-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 54.17;54.6;52.97;53.2;51.72;55.57;56.81;58.46;58.82;59.3;60.11;60.73;59.97;59.6;58.5;63.57;66.8;68.37;69.03;69.7 54.16999816894531;54.599998474121094;52.970001220703125;53.20000076293945;51.720001220703125;55.56999969482422;56.80999755859375;58.46000289916992;58.81999969482422;59.29999923706055;60.1099967956543;60.72999954223633;59.970001220703125;59.599998474121094;58.5;63.56999969482422;66.80000305175781;68.37000274658203;69.02999877929688;69.69999694824219 26.85499858856201;27.309999465942383;27.664999961853027;27.664999961853027;27.309999465942383;31.09000015258789;33.36000061035156;35.14999771118164;36.95000076293945;35.17999839782715;39.02000045776367;42.56999969482422;42.14499855041504;37.91499900817871;36.39000129699707;43.345001220703125;58.46000289916992;58.65999984741211;60.1099967956543;56.80999755859375 False 20.0 20.0 0.0 0.2617251873016357 1.3189852237701416 2.2 0.247 0.187 3.64 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.83 5.18 6926.0 1.2962765174378852 27.690662779423874 23.770000457763672 2.2 2.2 1.90 2VD0 True 0.06 False False 2VD0_GSH_I 2vd0 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.2 2vd0__2__1.D__1.I 2vd0 2 artifact 18 12 1.D D 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I D 2 2vd0__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 137.17755;29.3219;46.39935 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 12 1.D_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.D_50_type:hydrophobic_contacts;1.D_65_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M D 5 1.D_50_48;1.D_51_49;1.D_63_61;1.D_14_12;1.D_43_41;1.D_65_63;1.D_64_62 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_11_9;1.D_13_11;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94 15.0 3.11 18.0 1.42 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '1178', '1624'] ['99.57', '108.33', '27.69', '28.66'] ['43.57', '41.38', '7.56', '6.40'] ['4.28', '1.08', '0.77', '0.42'] ['3.64', '4.28', '0.34', '0.43'] ['139.43', '-39.71', '146.24', '-34.33'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.19', '8.97'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.07', '0.00', '1.64', '0.30'] ['2.00', '-2.53', '-4.22', '2.34'] ['120.21', '118.35', '109.45', '120.85'] ['HG12', 'N1'] ['1.72', '2.53'] ['0.70', '0.41'] ['12', '13'] Fail GSH -1205738 94 2BRQ__E__GSH 0.921 0.218 47.15 1.0 20.0 1.0 A 3330.0 E 3.0 . True 0.155;0.136;0.144;0.11;0.194;0.17;0.146;0.116;0.118;0.153;0.141;0.12;0.147;0.323;0.201;0.386;0.131;0.119;0.132;0.12;0.11;0.131;0.129;0.126;0.091;0.14;0.159;0.388;0.398;0.314;0.159 0.717;0.162;0.682;-0.176;0.688;0.922;0.556;0.012;-0.212;0.51;0.323;-0.006;-0.125;2.9;0.792;3.07;-0.023;0.062;0.169;0.334;-0.089;0.147;0.18;0.12;-0.527;0.379;0.633;4.111;4.9;2.461;0.715 0.966;0.913;0.937;0.948;0.858;0.917;0.967;0.969;0.961;0.97;0.954;0.952;0.927;0.81;0.782;0.87;0.9;0.913;0.914;0.951;0.967;0.972;0.943;0.955;0.967;0.973;0.93;0.858;0.854;0.781;0.895 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.28;31.0;31.05;30.62;30.79;31.26;30.63;29.65;33.03;31.7;28.96;32.19;31.71;32.05;32.32;31.92;30.64;29.94;31.22;31.65;31.85;32.4;32.67;30.94;31.59;31.45;30.92;30.12;30.37;31.78;31.6;30.86;31.29;32.78;33.01;33.95;34.36;33.32;33.3;32.63;34.77;36.09;36.0;35.0;35.95;37.87;38.73;45.51;47.69;49.58;47.43;36.24;36.14;35.84;35.63;35.27;34.33;34.22;34.21;34.71;33.68;33.43;33.32;33.75;30.6;30.92;31.6;31.96;30.97;32.32;30.28;29.26;33.52;33.75;33.72;32.77;34.12;37.89;34.74;40.08;36.47;35.99;36.43;32.91;36.85;38.72;37.8;39.53;40.63;40.47;39.94;40.08;41.25;40.75;43.1;41.92;43.06;41.7;42.94;42.77;42.19;43.26;44.31;44.56;44.85;46.95;43.29;43.25;42.8;42.34;44.08;45.47;47.13;47.15;41.59;40.75;40.61;40.21;39.89;39.34;39.84;37.45;38.4;35.34;30.51;40.05;40.08;39.24;39.1;40.26;41.0;41.17;41.51;42.08;38.36;37.79;37.27;36.56;37.77;38.67;39.6;40.26;36.7;35.72;35.24;35.1;34.39;33.9;34.01;33.47;33.95;31.85;34.69;35.12;34.68;34.98;35.58;37.37;33.99;33.65;33.78;33.59;33.73;33.31;33.14;32.16;33.63;32.02;34.12;35.04;35.11;35.31;35.12;35.33;34.71;35.86;35.62;36.41;38.15;36.4;32.72;33.72;33.97;33.24;34.19;38.79;34.84;34.92;35.42;35.86;35.12;35.08;38.46;35.87;36.46;37.78;38.51;38.17;37.9;38.78;37.72;40.43;42.05;43.42;43.4;41.94;41.71;42.74;38.0;45.32;47.1;47.89;48.08;47.72;49.29;52.08;50.63;48.49;48.89;49.32;49.49;48.85;48.51;48.5;49.64;35.65;35.29;34.59;34.62;34.69;36.56;35.41 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;15;8;12;5;6;5;9;9;7;12;10;9;12;10;9;5;7;7;5;8;12;8;8;8;9;9;8;12;8 11;8;14;7;11;4;5;4;8;8;6;11;9;8;11;9;8;4;6;6;4;7;11;7;7;7;8;8;7;1;7 11;8;14;7;11;4;5;4;8;8;6;11;9;8;11;9;8;4;6;6;4;7;11;7;7;7;8;8;7;1;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2BRQ_A:PHE.27-.;2BRQ_A:ILE.29-.;2BRQ_A:TRP.30-.;2BRQ_A:THR.31-.;2BRQ_A:ARG.32-.;2BRQ_A:GLY.35-.;2BRQ_A:ALA.36-.;2BRQ_A:GLY.37-.;2BRQ_A:LEU.39-.;2BRQ_A:ILE.41-.;2BRQ_A:SER.52-.;2BRQ_A:PHE.53-.;2BRQ_A:GLU.54-.;2BRQ_A:ASP.55-.;2BRQ_A:ARG.56-.;2BRQ_A:LYS.57-.;2BRQ_A:ASP.58-.;2BRQ_A:GLY.59-.;2BRQ_A:SER.60-.;2BRQ_A:CYS.61-.;2BRQ_A:GLY.62-.;2BRQ_A:VAL.63-.;2BRQ_A:PHE.79-.;2BRQ_C:THR.16-.;2BRQ_C:THR.17-.;2BRQ_C:THR.18-.;2BRQ_C:ILE.19-.;2BRQ_C:ASN.20-.;2BRQ_C:PRO.21-.;2BRQ_C:ARG.22-.;2BRQ_D:PRO.9-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 49.09;49.08;50.57;52.6;50.03;47.54;43.53;42.91;41.03;44.37;44.18;46.83;49.02;42.59;38.34;46.5;50.14;51.02;51.94;51.74 49.09000015258789;49.08000183105469;50.56999969482422;52.599998474121094;50.029998779296875;47.540000915527344;43.529998779296875;42.90999984741211;41.029998779296875;44.369998931884766;44.18000030517578;46.82999801635742;49.02000045776367;42.59000015258789;38.34000015258789;46.5;50.13999938964844;51.02000045776367;51.94000244140625;51.7400016784668 38.72999954223633;38.91499900817871;41.88999938964844;41.30999946594238;42.85499954223633;39.90999984741211;39.599998474121094;38.34000015258789;35.869998931884766;40.08000183105469;39.94000244140625;40.75;39.94000244140625;40.08000183105469;37.89999961853027;41.709999084472656;42.82500076293945;43.47500038146973;42.7400016784668;45.90999984741211 False 20.0 20.0 0.0 0.1182546615600586 0.3809025287628174 2.1 0.2430 0.192 4.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.22 6.48 1666.0 1.5204913959193036 36.42626059899668 35.275001525878906 2.1 2.0 5.00 2BRQ True 0.0509999999999999 False False 2BRQ_GSH_E 2brq 2005-05-11 tetrameric X-RAY DIFFRACTION STRUCTURAL PROTEIN 5.5 2.1 2brq__1__1.C__1.E 2brq 1 artifact 18 2 1.C C 2 31 Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.A;1.C A;C 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.E A 3 2brq__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 22.093600000000002;20.11185;16.756249999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:H:SG2;CYS:A:SG;GSH:E:SG2;CYS:B:SG False True True 2 18 2 1.C_17_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.C_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.C C 2 31 Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.A;1.C A;C 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.C_17_8;1.C_20_11 1.A_29_25;1.A_31_27;1.A_32_28;1.A_39_35;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_59_55;1.A_60_56;1.A_61_57;1.A_62_58;1.A_63_59;1.C_17_8;1.C_18_9;1.C_19_10;1.C_20_11;1.C_21_12 14.0 3.07 18.0 1.52 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '42', '1624', '843'] ['64.68', '66.27', '61.57', '62.65', '67.26', '16.99', '49.94'] ['15.38', '14.64', '29.72', '29.78', '29.98', '7.23', '22.06'] ['14.53', '6.67', '0.68', '2.58', '6.14', '0.34', '0.06'] ['0.00', '0.15', '2.51', '1.82', '2.38', '4.43', '4.15'] ['-77.82', '103.84', '156.13', '-22.20', '152.04', '22.47', '-141.05'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.72', '9.20'] ['1.41', '1.41'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '29', '746', '34', '34'] ['113.38', '113.84', '121.65', '111.28', '114.19'] ['3.41', '2.33', '2.57', '1.43', '1.12'] ['0.15', '2.29', '0.09', '1.21', '0.81'] ['2.07', '-2.74', '2.02', '-2.53', '-3.48'] ['120.44', '107.44', '126.86', '107.68', '110.28'] ['HA1'] ['1.97'] ['0.65'] ['2'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1205741 97 2BRQ__H__GSH 0.877 0.222 49.12 1.0 20.0 1.0 B 3329.0 H 3.0 . True 0.202;0.213;0.114;0.357;0.18;0.147;0.173;0.133;0.179;0.157;0.134;0.332;0.303;0.216;0.349;0.161;0.14;0.161;0.122;0.135;0.175;0.101;0.175;0.188;0.179;0.172;0.323;0.192;0.24 1.514;2.261;-0.102;3.096;1.091;0.574;0.973;0.091;1.043;0.597;0.283;2.389;2.595;1.013;2.563;0.434;0.417;0.665;0.38;0.332;1.034;-0.301;1.026;1.266;1.1;0.9;3.079;1.292;1.368 0.959;0.842;0.932;0.808;0.937;0.964;0.973;0.94;0.973;0.927;0.933;0.734;0.838;0.727;0.797;0.897;0.891;0.902;0.974;0.95;0.94;0.903;0.935;0.919;0.925;0.907;0.798;0.834;0.584 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.81;32.2;32.73;32.35;32.29;32.11;29.82;31.42;33.3;34.19;34.2;34.23;33.69;35.69;34.96;34.83;35.52;35.07;34.45;33.41;34.84;34.52;34.9;36.0;36.3;36.68;35.99;36.8;35.9;36.54;37.31;36.75;37.1;37.98;40.87;45.6;46.38;48.58;48.47;50.09;32.95;31.98;31.02;30.11;30.64;30.05;30.25;30.77;30.44;29.64;29.44;29.28;28.42;31.94;32.03;32.9;32.81;31.48;30.67;27.21;29.07;33.89;33.81;33.76;32.02;34.6;35.58;35.29;38.96;38.65;39.38;39.7;39.05;39.72;39.97;40.78;41.52;41.5;41.25;41.91;43.23;44.68;43.76;44.96;43.83;43.78;42.05;43.26;42.63;42.21;43.45;45.13;45.74;48.13;48.97;43.19;42.94;42.41;42.65;43.06;43.92;44.53;44.68;41.49;40.63;39.98;39.62;40.59;40.56;40.99;44.51;44.63;43.3;44.09;39.03;38.59;37.76;37.29;38.44;39.63;39.12;39.84;40.14;37.22;36.27;35.18;34.83;36.41;36.08;36.24;37.35;34.5;34.25;34.28;34.29;33.97;33.85;33.68;33.75;33.27;33.68;33.98;34.12;33.32;32.85;34.76;35.36;33.41;33.32;33.43;33.98;33.4;33.78;33.58;32.71;34.03;34.22;34.03;39.17;38.57;38.07;38.4;38.42;39.03;39.39;33.45;33.88;34.27;34.07;33.91;32.83;33.96;35.12;35.2;35.34;35.02;35.41;36.58;36.71;35.42;36.38;36.32;36.02;36.06;37.25;37.08;36.93;38.03;38.42;38.15;37.59;37.85;37.36;38.68;40.13;41.72;42.2;42.56;42.19;44.42;46.55;47.2;42.9;43.14;43.41;43.67;43.13;43.2;42.73;43.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;15;8;12;5;6;5;9;9;7;12;10;9;12;10;9;5;7;7;5;8;8;8;8;8;9;9;8;12 8;14;7;11;4;5;4;8;8;6;11;9;8;11;9;8;4;6;6;4;7;7;7;7;7;8;8;7;1 8;14;7;11;4;5;4;8;8;6;11;9;8;11;9;8;4;6;6;4;7;7;7;7;7;8;8;7;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2BRQ_B:ILE.29-.;2BRQ_B:TRP.30-.;2BRQ_B:THR.31-.;2BRQ_B:ARG.32-.;2BRQ_B:GLY.35-.;2BRQ_B:ALA.36-.;2BRQ_B:GLY.37-.;2BRQ_B:LEU.39-.;2BRQ_B:ILE.41-.;2BRQ_B:SER.52-.;2BRQ_B:PHE.53-.;2BRQ_B:GLU.54-.;2BRQ_B:ASP.55-.;2BRQ_B:ARG.56-.;2BRQ_B:LYS.57-.;2BRQ_B:ASP.58-.;2BRQ_B:GLY.59-.;2BRQ_B:SER.60-.;2BRQ_B:CYS.61-.;2BRQ_B:GLY.62-.;2BRQ_B:VAL.63-.;2BRQ_C:PRO.9-.;2BRQ_D:THR.16-.;2BRQ_D:THR.17-.;2BRQ_D:THR.18-.;2BRQ_D:ILE.19-.;2BRQ_D:ASN.20-.;2BRQ_D:PRO.21-.;2BRQ_D:ARG.22-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 54.04;53.67;55.35;56.33;55.71;51.69;49.59;47.9;47.17;47.45;46.35;47.17;49.78;44.74;38.71;47.11;47.79;47.38;47.15;47.36 54.040000915527344;53.66999816894531;55.349998474121094;56.32999801635742;55.709999084472656;51.689998626708984;49.59000015258789;47.900001525878906;47.16999816894531;47.45000076293945;46.349998474121094;47.16999816894531;49.78000259399414;44.7400016784668;38.709999084472656;47.1099967956543;47.790000915527344;47.380001068115234;47.14999771118164;47.36000061035156 38.80000114440918;38.709999084472656;41.85000038146973;40.59000015258789;43.125;39.80000114440918;37.47500038146973;37.36000061035156;36.630001068115234;39.87499809265137;39.41999816894531;41.52000045776367;38.869998931884766;41.01500129699707;40.560001373291016;42.04999923706055;42.560001373291016;42.64500045776367;42.20000076293945;42.560001373291016 False 20.0 20.0 0.0 0.1164770126342773 0.3809025287628174 2.1 0.2430 0.192 4.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.22 6.48 1666.0 1.5204913959193036 36.42626059899668 35.275001525878906 2.1 2.0 5.00 2BRQ True 0.0509999999999999 False False 2BRQ_GSH_H 2brq 2005-05-11 tetrameric X-RAY DIFFRACTION STRUCTURAL PROTEIN 5.5 2.1 2brq__1__1.B_1.D__1.H 2brq 1 artifact 17 4 1.B;1.D B;D 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.B;1.D B;D 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.H B 3 2brq__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 28.407550000000004;15.8422;59.204600000000006 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:H:SG2;CYS:A:SG;GSH:E:SG2;CYS:B:SG False True True 4 17 4 1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_31_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.D_18_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_20_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.B;1.D B;D 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.B;1.D B;D 1;2 97;31 CATH__2.60.40.10,SCOP2B__8055043,Pfam__PF00630,UniProt__P21333-2,UniProt__P21333-1,UniProt__P21333;Pfam__PF08725,UniProt__P26010,UniProt__P26010-1,UniProt__P26010-2 1.B_55_51;1.B_31_27;1.D_20_11;1.D_18_9 1.B_29_25;1.B_31_27;1.B_39_35;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_59_55;1.B_60_56;1.B_61_57;1.B_62_58;1.B_63_59;1.D_17_8;1.D_18_9;1.D_19_10;1.D_20_11;1.D_21_12 14.0 3.09 18.0 1.32 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['55', '677', '42', '47'] ['77.38', '81.82', '53.08', '52.03'] ['15.98', '16.52', '12.62', '9.24'] ['34.80', '1.10', '28.12', '16.83'] ['0.00', '0.59', '0.00', '0.00'] ['-100.36', '79.71', '124.96', '-112.39'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.86', '9.18'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2'] ['639', '7200', '29', '372', '34'] ['113.38', '124.09', '113.84', '113.04', '114.19'] ['3.41', '2.27', '2.33', '2.23', '1.12'] ['0.15', '0.02', '1.06', '0.18', '0.30'] ['2.22', '-2.21', '-2.21', '-2.46', '-2.50'] ['120.94', '119.08', '108.68', '107.55', '111.39'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1206225 10 4JPH__J__GSH 0.65 0.439 128.67 1.0 20.0 1.0 A 206.0 J 3.0 . True 0.261;0.201;0.18;0.146;0.141;0.143;0.147;0.211;0.305;0.214;0.146;0.1;0.288;0.19;0.14;0.126;0.212;0.216;0.224;0.232;0.139;0.16;0.128;0.114;0.293;0.142;0.201;0.465;0.31 2.086;1.221;0.918;0.185;0.089;0.136;0.606;1.432;3.183;0.494;0.194;-0.575;2.786;1.521;-0.249;0.16;1.45;1.504;2.245;0.734;0.143;0.04;-0.222;-0.624;2.88;0.12;1.094;6.113;nan 0.991;0.982;0.955;0.933;0.956;0.986;0.915;0.978;0.778;0.965;0.926;0.915;0.933;0.976;0.93;0.947;0.985;0.944;0.99;0.953;0.979;0.953;0.969;0.963;0.957;0.95;0.865;0.921;0.849 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 49.29;47.32;50.28;49.67;48.66;51.82;48.12;47.41;50.59;49.08;50.16;54.13;58.4;59.26;61.83;63.89;62.49;45.87;44.77;49.81;48.6;45.16;48.08;47.79;51.99;48.65;54.28;58.15;63.35;74.84;69.87;70.84;71.66;68.31;83.69;64.48;65.47;63.0;57.65;70.07;76.2;85.18;79.91;88.6;85.71;86.33;62.69;63.54;67.61;66.16;67.47;79.4;69.27;71.12;72.25;76.01;74.09;79.27;61.68;58.11;59.01;54.76;59.17;57.9;58.57;60.97;61.66;60.81;64.72;70.14;69.6;73.61;73.54;72.63;60.4;61.39;66.06;64.51;64.01;74.44;89.83;106.54;117.12;66.97;70.02;73.82;69.69;74.16;80.34;86.1;84.71;76.2;78.4;88.85;90.18;84.48;97.41;87.57;113.82;132.65;83.58;119.14;118.94;120.65;46.88;46.15;46.03;44.51;46.79;52.97;64.93;63.35;68.99;70.22;65.21;86.32;101.98;97.5;88.51;65.49;66.77;68.42;73.45;69.62;77.11;56.42;53.09;52.73;49.95;53.69;49.46;49.26;50.12;49.46;52.27;57.36;61.69;62.01;62.85;65.8;62.44;46.07;45.49;50.11;50.31;44.88;49.11;47.29;46.83;50.57;51.35;48.8;59.11;74.23;97.45;113.09;48.01;48.27;53.67;54.88;49.09;51.47;48.11;50.63;51.11;57.68;60.44;52.37;51.76;75.65;63.21;74.99;59.25;58.95;65.05;65.67;62.34;60.6;63.14;50.33;51.78;53.19;52.82;53.52;78.2;100.63;99.41;80.44;51.25;48.93;51.58;50.87;50.16;49.7;47.9;58.63;60.97;65.49;60.5;65.05;72.17;79.3;78.43;69.23;72.54;82.88;83.92;79.44;89.03;81.65;130.41;165.92;130.77;136.64;121.61;122.15;122.75;123.18;124.61;120.77;116.91;118.98;120.05;110.39;103.94;119.33;118.44;117.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;13;7;12;7;7;6;12;10;9;7;8;7;10;7;6;12;7;10;8;10;8;10;8;9;7;8;20 6;11;12;6;11;6;6;5;11;9;8;6;7;6;9;6;5;11;6;9;7;9;7;9;7;8;6;5;14 6;11;12;6;11;6;6;5;11;9;8;6;7;6;9;6;5;11;6;9;7;9;7;9;7;8;6;5;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JPH_A:SER.83-.;4JPH_A:PHE.84-.;4JPH_A:TYR.85-.;4JPH_A:SER.96-.;4JPH_A:PHE.97-.;4JPH_A:SER.99-.;4JPH_A:CYS.100-.;4JPH_A:ALA.101-.;4JPH_A:PHE.102-.;4JPH_A:LYS.104-.;4JPH_A:MET.138-.;4JPH_A:SER.139-.;4JPH_A:VAL.140-.;4JPH_B:CYS.77-.;4JPH_B:GLN.98-.;4JPH_B:CYS.100-.;4JPH_B:ALA.101-.;4JPH_B:PHE.102-.;4JPH_B:CYS.103-.;4JPH_B:LYS.104-.;4JPH_B:PRO.105-.;4JPH_B:GLN.106-.;4JPH_B:VAL.108-.;4JPH_B:GLN.130-.;4JPH_B:VAL.132-.;4JPH_B:MET.138-.;4JPH_B:SER.139-.;4JPH_B:VAL.140-.;4JPH_O:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False J . 3.0 20.0 20.0 0.0 False 131.03;132.19;133.58;132.93;134.05;131.6;130.6;130.05;131.13;127.78;125.02;127.03;128.17;120.32;114.73;127.7;128.11;128.97;130.93;127.39 131.02999877929688;132.19000244140625;133.5800018310547;132.92999267578125;134.0500030517578;131.60000610351562;130.60000610351562;130.0500030517578;131.1300048828125;127.77999877929688;125.0199966430664;127.02999877929688;128.17001342773438;120.31999969482422;114.72999572753906;127.69999694824219;128.11000061035156;128.97000122070312;130.92999267578125;127.38999938964844 59.5;61.67999839782715;62.709999084472656;60.599998474121094;69.87000274658203;66.81000518798828;62.0099983215332;79.2699966430664;120.31999969482422;70.19499588012695;79.2699966430664;78.18999862670898;72.25;74.15999603271484;68.26000213623047;88.21000289916992;83.91999816894531;97.06000137329102;113.81999969482422;88.68000411987305 False 20.0 20.0 0.0 0.1616315841674804 1.7133047580718994 2.25 0.22 0.2 3.48 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 15.75 3854.0 1.6402787753968742 83.72201752588076 78.0199966430664 2.25 2.25 ? 4JPH True 0.0199999999999999 False False 4JPH_GSH_J 4jph 2013-03-19 dimeric X-RAY DIFFRACTION CYTOKINE 5.5 2.25 4jph__1__1.A_1.B__1.J_1.O 4jph 1 artifact 22 4 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.J;1.O A;B 3;3 4jph__1__1.J 1 J GSH SMALLMOLECULE cofactor 10 -17.1848;5.0405;46.6327 [S]C[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:J:SG2;GSH:O:SG2;CYS:B:SG;CYS:A:SG False True True 2 14 2 1.A_85_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_98_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True 1.A A 1 148 Pfam__PF03045,UniProt__O88273 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.O B 3 1.A_98_72;1.A_85_59 1.A_85_59;1.A_96_70;1.A_98_72;1.A_99_73;1.A_100_74;1.A_102_76;1.A_140_114;1.B_100_70;1.B_102_72;1.B_104_74;1.B_105_75;1.B_108_78;1.B_130_100;1.B_140_110 14.0 2.8 12.0 1.34 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['59.57'] ['21.59'] ['7.67'] ['0.27'] ['-139.25'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.00', '0.00', '0.03'] ['-2.52', '5.73', '-2.17', '6.87'] ['1.41', '1.46', '1.50', '1.48'] ['CA2,C2,N3', 'C3,CA3,N3'] ['366', '54'] ['116.54', '110.43'] ['2.02', '1.93'] ['0.17', '0.52'] ['2.42', '2.73'] ['121.43', '115.69'] ['HG13'] ['1.69'] ['0.57'] ['6'] Fail GSH -1206226 11 4JPH__O__GSH 0.849 0.31 118.62 1.0 14.0 1.0 B 205.0 O 3.0 . True 0.305;0.214;0.214;0.14;0.146;0.1;0.288;0.104;0.237;0.191;0.251;0.121;0.174;0.14;0.093;0.126;0.212;0.216;0.201;0.465;0.439;0.501 3.183;2.032;0.494;0.16;0.194;-0.575;2.786;-0.597;1.689;1.032;2.305;-0.228;0.711;-0.249;-0.691;0.16;1.45;1.504;1.094;6.113;nan;nan 0.778;0.972;0.965;0.975;0.926;0.915;0.933;0.987;0.981;0.949;0.894;0.914;0.881;0.93;0.98;0.947;0.985;0.944;0.865;0.921;0.65;0.799 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 57.9;58.57;60.97;61.66;60.81;64.72;70.14;69.6;73.61;73.54;72.63;54.91;55.62;61.65;59.57;55.54;61.33;60.4;61.39;66.06;64.51;64.01;74.44;89.83;106.54;117.12;64.19;65.13;71.52;69.61;65.79;68.38;64.76;66.97;70.02;73.82;69.69;74.16;80.34;86.1;84.71;76.2;78.4;88.85;90.18;84.48;97.41;87.57;113.82;132.65;83.58;119.14;118.94;120.65;47.94;48.35;51.13;50.74;50.85;57.58;54.09;50.45;49.52;49.4;54.24;52.2;49.82;57.48;52.39;52.34;57.12;54.95;54.21;57.01;59.05;59.8;61.64;62.61;61.33;53.97;54.69;58.63;56.99;55.54;60.1;61.59;63.57;62.43;66.62;74.85;79.62;88.32;82.47;80.01;82.34;81.96;87.88;69.38;67.03;67.58;63.66;68.57;73.46;79.15;75.08;82.92;80.99;81.62;64.93;63.35;68.99;70.22;65.21;86.32;101.98;97.5;88.51;63.83;64.0;67.08;64.65;69.65;83.23;65.49;66.77;68.42;73.45;69.62;77.11;56.42;53.09;52.73;49.95;53.69;49.46;49.26;50.12;49.46;52.27;57.36;61.69;62.01;62.85;65.8;62.44;69.23;72.54;82.88;83.92;79.44;89.03;81.65;130.41;165.92;130.77;136.64;131.03;132.19;133.58;132.93;134.05;131.6;130.6;130.05;131.13;127.78;125.02;127.03;128.17;120.32;114.73;127.7;128.11;128.97;130.93;127.39;135.52;134.91;136.69;136.69;137.19;137.57;135.46;135.46;134.84;136.79;136.59;137.25;137.1;137.46 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;10;8;9;7;8;9;7;12;13;7;12;10;7;7;6;12;7;8;20;6 11;6;9;7;8;6;7;8;6;11;12;6;11;9;6;6;5;11;6;5;20;6 11;6;9;7;8;6;7;8;6;11;12;6;11;9;6;6;5;11;6;5;20;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JPH_A:PHE.102-.;4JPH_A:CYS.103-.;4JPH_A:LYS.104-.;4JPH_A:PRO.105-.;4JPH_A:MET.138-.;4JPH_A:SER.139-.;4JPH_A:VAL.140-.;4JPH_B:ASN.82-.;4JPH_B:SER.83-.;4JPH_B:PHE.84-.;4JPH_B:TYR.85-.;4JPH_B:SER.96-.;4JPH_B:PHE.97-.;4JPH_B:GLN.98-.;4JPH_B:SER.99-.;4JPH_B:CYS.100-.;4JPH_B:ALA.101-.;4JPH_B:PHE.102-.;4JPH_B:SER.139-.;4JPH_B:VAL.140-.;4JPH_J:GSH..-.;4JPH_M:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False O . 3.0 14.0 14.0 0.0 False 121.61;122.15;122.75;123.18;124.61;120.77;116.91;118.98;120.05;110.39;103.94;119.33;118.44;117.62 121.61000061035156;122.1500015258789;122.75;123.18000030517578;124.61000061035156;120.7699966430664;116.91000366210938;118.9800033569336;120.05000305175781;110.38999938964844;103.94000244140625;119.33000183105469;118.44000244140625;117.6199951171875 88.51000213623047;85.11999893188477;83.91999816894531;82.8800048828125;80.54500198364258;73.57500076293945;77.11000061035156;87.41500091552734;99.7400016784668;73.57500076293945;66.69499588012695;99.7400016784668;103.94000244140625;90.00500106811523 False 14.0 14.0 0.0 0.1194548606872558 1.7133047580718994 2.25 0.22 0.2 3.48 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 15.75 3854.0 1.6402787753968742 83.72201752588076 78.0199966430664 2.25 2.25 ? 4JPH True 0.0199999999999999 False False 4JPH_GSH_O 4jph 2013-03-19 dimeric X-RAY DIFFRACTION CYTOKINE 5.5 2.25 4jph__1__1.A_1.B__1.J_1.O 4jph 1 artifact 22 4 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.J;1.O A;B 3;3 4jph__1__1.O 1 O GSH SMALLMOLECULE cofactor 8 -6.073571428571429;6.720428571428571;47.83807142857143 CCCC(=O)N[C@H](C(=O)NCC)C[S] [H]N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[S])C([H])([H])C([H])([H])[H] 217.101073784 0.6049 2.0 2.0 0.0 14.0 True GSH:J:SG2;GSH:O:SG2;CYS:B:SG;CYS:A:SG False True True 2 8 2 1.B_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_102_type:hydrophobic_contacts 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.A;1.B A;B 1;1 148;148 Pfam__PF03045,UniProt__O88273;CATH__2.10.90.10,Pfam__PF03045,UniProt__O88273 1.J A 3 1.B_98_68;1.A_102_76 1.A_102_76;1.A_104_78;1.B_84_54;1.B_98_68;1.B_99_69;1.B_100_70;1.B_102_72;1.B_139_109 11.0 2.61 13.0 1.31 14.0 ['CA1,CB1,CG1,CD1', 'C2,CA2,N2,CD1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['193', '3545', '89', '89', '117', '116'] ['62.52', '72.23', '84.18', '83.24', '55.86', '57.14'] ['18.60', '30.40', '33.69', '35.04', '18.57', '5.85'] ['23.59', '0.06', '4.33', '4.68', '34.97', '45.01'] ['0.00', '3.50', '1.12', '1.12', '0.00', '0.00'] ['-99.10', '-165.30', '150.20', '-30.08', '11.53', '-115.15'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.03'] ['5.86', '-2.06', '6.81'] ['1.46', '1.50', '1.48'] ['CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3'] ['746', '34', '366'] ['121.65', '111.28', '116.54'] ['2.57', '1.43', '2.02'] ['0.13', '0.96', '0.03'] ['2.01', '2.79', '2.16'] ['126.81', '115.26', '120.89'] Fail GSH -1206239 24 4JPH__S__GSH 0.695 0.558 126.21 1.0 8.0 1.0 C 204.0 S 3.0 . True 0.248;0.187;0.229;0.165;0.438;0.202;0.133;0.124;0.176;0.265;0.386;0.251;0.265;0.264;0.347 1.871;0.957;1.875;0.499;5.692;0.647;-0.03;0.117;0.81;2.152;4.628;2.164;3.117;1.162;3.895 0.967;0.844;0.842;0.915;0.626;0.901;0.919;0.864;0.975;0.902;0.782;0.89;0.957;0.851;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.63;70.72;75.83;74.82;69.18;70.42;72.92;73.1;78.86;77.85;76.19;78.7;82.34;81.54;84.82;85.07;84.12;77.83;78.49;82.56;80.53;78.85;82.55;85.16;84.56;87.8;87.33;96.8;100.84;118.31;115.09;116.94;116.58;116.0;126.37;112.06;111.46;109.47;107.76;116.05;118.82;122.71;121.65;124.16;125.04;123.48;103.02;99.76;101.72;102.92;99.66;117.67;139.02;138.74;125.37;94.93;94.13;94.05;90.93;100.55;111.13;91.55;90.54;89.77;91.25;91.78;97.71;80.59;77.92;75.93;72.56;80.1;88.08;90.03;96.46;97.47;97.87;108.93;93.0;130.16;155.44;114.69;137.02;137.45;138.92;71.39;71.79;72.88;71.96;73.87;76.35;80.94;78.73;82.19;82.51;80.74;68.7;69.27;73.66;72.2;71.34;77.01;70.62;69.88;72.64;71.55;71.27;87.56;98.22;117.7;131.69;91.8;118.97;149.84;110.59;121.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;13;7;12;10;7;7;6;7;8;12;7;10;8 6;11;12;6;11;9;6;6;5;6;7;11;6;9;5 6;11;12;6;11;9;6;6;5;6;7;11;6;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JPH_C:SER.83-.;4JPH_C:PHE.84-.;4JPH_C:TYR.85-.;4JPH_C:SER.96-.;4JPH_C:PHE.97-.;4JPH_C:GLN.98-.;4JPH_C:SER.99-.;4JPH_C:CYS.100-.;4JPH_C:ALA.101-.;4JPH_C:SER.139-.;4JPH_C:VAL.140-.;4JPH_D:PHE.102-.;4JPH_D:CYS.103-.;4JPH_D:LYS.104-.;4JPH_D:VAL.140-. 0.0 0.0 0.0 0.0 0.0 False False S . 3.0 8.0 8.0 0.0 False 129.14;129.89;127.94;126.06;124.57;125.05;123.31;123.74 129.13999938964844;129.88999938964844;127.94000244140625;126.05999755859375;124.56999969482422;125.05000305175781;123.31000518798828;123.73999786376953 105.9749984741211;105.9749984741211;102.31999588012695;98.93999481201172;117.66999816894531;96.31999969482422;94.05000305175781;125.21000289916992 False 8.0 8.0 0.0 0.077080488204956 1.7133047580718994 2.25 0.22 0.2 3.48 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 15.75 3854.0 1.6402787753968742 83.72201752588076 78.0199966430664 2.25 2.25 ? 4JPH True 0.0199999999999999 False False 4JPH_GSH_S 4jph 2013-03-19 dimeric X-RAY DIFFRACTION CYTOKINE 5.5 2.25 4jph__2____1.S 4jph 2 artifact 5 0 1.C;1.D C;D 1;1 148;148 Pfam__PF03045,UniProt__O88273;Pfam__PF03045,UniProt__O88273 1.S C 3 4jph__2__1.S 1 S GSH SMALLMOLECULE cofactor 4 -0.31599999999999984;6.867999999999999;5.01425 O=CN[C@@H](C[S])CN [H]C(=O)N([H])[C@@]([H])(C([H])([H])[S])C([H])([H])N([H])[H] 133.043558908 -0.7428000000000001 2.0 2.0 0.0 8.0 False GSH:O:SG2;CYS:B:SG;GSH:S:SG2;GSH:J:SG2;CYS:C:SG;CYS:A:SG False True True 0 5 0 1.C;1.D C;D 1;1 148;148 Pfam__PF03045,UniProt__O88273;Pfam__PF03045,UniProt__O88273 1.C_98_58;1.C_99_59;1.C_100_60;1.C_139_99;1.D_102_72 4.0 1.77 6.0 1.36 4.0 ['OE1,CD1,N2,CA2'] ['68'] ['132.09'] ['6.02'] ['84.70'] ['0.00'] ['-137.83'] ['CD1,N2', 'CA2,N2'] ['83', '98'] ['1.33', '1.47'] ['0.03', '0.01'] ['0.05', '0.00'] ['3.53', '-2.03'] ['1.45', '1.45'] Fail GSH -1206242 27 4JPH__V__GSH 0.776 0.259 113.05 1.0 6.0 1.0 D 203.0 V 3.0 . True 0.272;0.145;0.156;0.116;0.265;0.386;0.127;0.201;0.185;0.162;0.084;0.176;0.081;0.112;0.168;0.251;0.231;0.347 2.56;0.564;-0.28;-0.249;2.152;4.628;-0.242;1.094;0.919;0.566;-0.84;0.272;-0.889;-0.138;0.667;2.164;1.59;3.895 0.813;0.951;0.968;0.987;0.902;0.782;0.972;0.942;0.931;0.932;0.924;0.897;0.969;0.906;0.963;0.89;0.957;0.834 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 72.45;71.47;72.16;72.76;73.43;76.62;81.23;79.9;83.72;83.83;83.31;66.44;65.51;69.4;68.74;65.24;69.26;65.68;63.58;67.2;67.09;65.88;79.54;88.81;104.62;120.54;63.58;64.26;72.57;73.05;63.63;66.48;63.3;88.08;90.03;96.46;97.47;97.87;108.93;93.0;130.16;155.44;114.69;137.02;137.45;138.92;70.27;69.49;69.99;67.1;72.36;92.8;87.59;82.69;66.37;64.18;67.54;69.04;63.02;60.83;62.39;62.8;66.1;64.93;65.52;67.58;69.03;69.15;70.26;72.67;70.25;63.14;63.53;66.15;63.07;66.17;69.91;72.18;71.36;74.72;73.41;81.47;85.62;94.37;90.1;90.67;93.13;91.09;95.31;76.62;75.61;82.03;83.67;76.72;89.39;105.25;96.17;96.68;77.19;77.05;80.45;78.24;81.5;93.94;79.62;80.93;81.33;82.11;83.17;89.09;73.62;71.75;74.1;72.06;73.13;71.39;71.79;72.88;71.96;73.87;76.35;80.94;78.73;82.19;82.51;80.74;86.65;87.81;94.5;94.56;93.04;104.96;91.8;118.97;149.84;110.59;121.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;10;8;7;8;9;7;12;13;7;10;7;7;6;12;7;8 11;6;9;7;6;7;8;6;11;12;6;9;6;6;5;11;6;5 11;6;9;7;6;7;8;6;11;12;6;9;6;6;5;11;6;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4JPH_C:PHE.102-.;4JPH_C:CYS.103-.;4JPH_C:LYS.104-.;4JPH_C:PRO.105-.;4JPH_C:SER.139-.;4JPH_C:VAL.140-.;4JPH_D:ASN.82-.;4JPH_D:SER.83-.;4JPH_D:PHE.84-.;4JPH_D:TYR.85-.;4JPH_D:SER.96-.;4JPH_D:GLN.98-.;4JPH_D:SER.99-.;4JPH_D:CYS.100-.;4JPH_D:ALA.101-.;4JPH_D:PHE.102-.;4JPH_D:SER.139-.;4JPH_D:VAL.140-. 0.0 0.0 0.0 0.0 0.0 False False V . 3.0 6.0 6.0 0.0 False 112.96;113.56;113.85;113.09;113.23;111.6 112.95999908447266;113.55999755859375;113.85000610351562;113.08999633789062;113.22999572753906;111.5999984741211 89.38999938964844;89.08999633789062;82.84000015258789;83.4900016784668;82.51000213623047;79.9000015258789 False 6.0 6.0 0.0 0.086505651473999 1.7133047580718994 2.25 0.22 0.2 3.48 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 15.75 3854.0 1.6402787753968742 83.72201752588076 78.0199966430664 2.25 2.25 ? 4JPH True 0.0199999999999999 False False 4JPH_GSH_V 4jph 2013-03-19 dimeric X-RAY DIFFRACTION CYTOKINE 5.5 2.25 4jph__2____1.V 4jph 2 artifact 8 0 1.C;1.D C;D 1;1 148;148 Pfam__PF03045,UniProt__O88273;Pfam__PF03045,UniProt__O88273 1.V D 3 4jph__2__1.V 1 V GSH SMALLMOLECULE cofactor 2 8.694833333333333;9.224333333333332;11.486500000000001 C[C@@H](NC)C[S] [H]N(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[S] 104.05339532 0.7918000000000001 1.0 1.0 0.0 6.0 False CYS:C:SG;GSH:O:SG2;CYS:B:SG;GSH:S:SG2;GSH:J:SG2;GSH:V:SG2;CYS:D:SG;CYS:A:SG False True True 0 8 0 1.C;1.D C;D 1;1 148;148 Pfam__PF03045,UniProt__O88273;Pfam__PF03045,UniProt__O88273 1.C_102_62;1.C_104_64;1.C_140_100;1.D_98_68;1.D_99_69;1.D_100_70;1.D_102_72;1.D_140_110 4.0 1.11 5.0 1.57 3.0 ['C2,CA2,N2,CD1', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2'] ['103', '15', '36'] ['53.29', '54.40', '82.43'] ['10.65', '11.85', '21.07'] ['6.95', '41.26', '0.09'] ['0.97', '0.00', '2.78'] ['-121.34', '117.61', '-154.58'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.56'] ['-2.27'] ['111.65'] Fail GSH -1210486 192 4YK5__D__GSH 0.977 0.097 11.53 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.122;0.101;0.13;0.116;0.13;0.131;0.117;0.113;0.137;0.113;0.11;0.097;0.107;0.102;0.093;0.101;0.092;0.089;0.089;0.096;0.085;0.09 0.063;-0.102;1.238;0.157;1.169;0.826;0.471;0.275;0.296;0.698;0.054;0.156;0.812;0.349;0.146;-0.102;0.08;0.09;0.126;0.474;0.031;-0.263 0.924;0.969;0.962;0.975;0.968;0.971;0.964;0.981;0.978;0.972;0.962;0.963;0.964;0.945;0.952;0.953;0.957;0.961;0.97;0.961;0.967;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.34;11.17;10.79;10.64;12.33;13.1;22.13;24.81;22.53;10.06;10.17;11.26;10.87;11.36;11.76;12.64;12.29;11.22;11.67;13.85;10.45;9.91;9.39;11.36;10.25;12.86;14.75;16.32;9.48;9.11;9.1;9.81;9.32;10.27;10.6;10.25;11.47;12.21;13.21;9.2;9.25;8.64;9.36;10.7;8.71;8.9;9.28;9.79;8.57;8.95;10.15;9.97;10.23;10.46;8.99;8.71;9.22;8.91;8.23;8.97;9.53;9.79;8.2;8.66;8.53;8.74;10.04;10.58;10.56;11.23;9.05;8.55;9.48;10.11;8.44;8.99;10.03;10.69;11.44;8.34;8.95;8.92;9.61;8.78;9.47;9.78;10.21;9.94;10.23;10.64;9.43;10.16;9.93;9.15;8.56;9.58;10.31;11.03;10.23;10.54;11.62;9.79;9.75;9.59;10.24;9.65;9.71;10.59;10.39;12.29;12.08;11.63;10.04;11.28;10.26;11.24;10.38;10.02;10.39;14.66;14.02;12.85;13.48;16.03;18.21;17.21;12.43;12.46;11.9;13.19;13.21;15.19;14.63;17.22;12.02;11.17;11.35;12.19;10.89;11.09;11.23;11.35;11.77;12.57;12.97;11.3;11.75;11.4;12.67;14.38;15.66;12.58;12.64;11.84;12.83;13.61;15.64;16.01;12.04;11.28;11.46;12.47;11.68;12.99;14.27;11.41;11.03;10.77;11.31;10.93;10.05;10.42;11.07;11.27;11.51;11.06;13.93;11.78;12.13;11.86;12.94;13.82;14.34;16.41;10.29;10.34;10.73;11.27;10.5;10.57;11.47;13.1;13.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YK5_A:GLU.68-.;4YK5_A:ARG.69-.;4YK5_A:LEU.71-.;4YK5_A:ARG.72-.;4YK5_A:ALA.73-.;4YK5_A:HIS.74-.;4YK5_A:ASN.76-.;4YK5_A:ASP.77-.;4YK5_A:GLU.79-.;4YK5_A:THR.80-.;4YK5_A:ARG.112-.;4YK5_A:HIS.115-.;4YK5_A:TYR.119-.;4YK5_A:PRO.126-.;4YK5_A:ILE.127-.;4YK5_A:ARG.128-.;4YK5_A:SER.129-.;4YK5_A:VAL.130-.;4YK5_A:THR.131-.;4YK5_A:TYR.132-.;4YK5_A:THR.133-.;4YK5_A:GLN.136-. 0.0 0.0 2.0 0.0 0.0 False True D . 4.0 20.0 20.0 0.0 False 11.36;10.54;12.46;14.65;13.7;11.51;11.5;10.34;11.12;10.75;11.6;9.97;11.15;11.9;13.7;9.53;11.3;10.68;11.34;11.58 11.360000610351562;10.539999961853027;12.460000038146973;14.65000057220459;13.699999809265137;11.510000228881836;11.5;10.34000015258789;11.120000839233398;10.75;11.600000381469727;9.969999313354492;11.15000057220459;11.899999618530273;13.699999809265137;9.529999732971191;11.300000190734863;10.680000305175781;11.34000015258789;11.579999923706055 11.135000705718994;11.28499984741211;11.345000267028809;11.355000495910645;11.449999809265137;11.320000171661377;11.510000228881836;11.4399995803833;11.065000057220459;11.474999904632568;11.40999984741211;11.269999504089355;11.239999771118164;11.779999732971191;12.020000457763672;11.15000057220459;10.90999984741211;10.59000015258789;10.539999961853027;10.690000534057617 False 20.0 20.0 0.0 0.1060447692871093 0.7587673664093018 1.42 0.1681 0.1596 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 10.27 1464.0 0.7359550582344624 20.023602597164302 14.394999980926514 1.42 1.42 4YK5 True 0.0085 False False 4YK5_GSH_D 4yk5 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.42 4yk5__1__1.A_2.A__1.B_1.D_1.E_1.G 4yk5 1 holo 65 30 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.D;1.E;1.G A;A;A;A 2;4;5;7 4yk5__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 8.048100000000002;8.93985;30.0637 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.H;1.H;1.B A;A;A 8;8;2 1.A_76_67;1.A_79_70;1.A_132_123;1.A_119_110;1.A_128_119;2.A_40_31;2.A_74_65 1.A_72_63;1.A_73_64;1.A_75_66;1.A_76_67;1.A_79_70;1.A_80_71;1.A_115_106;1.A_119_110;1.A_128_119;1.A_129_120;1.A_132_123;1.A_133_124;2.A_32_23;2.A_33_24;2.A_34_25;2.A_36_27;2.A_37_28;2.A_40_31;2.A_47_38;2.A_48_39;2.A_51_42;2.A_67_58;2.A_71_62;2.A_74_65 15.0 0.68 18.0 0.73 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['58.30'] ['51.62'] ['2.39'] ['2.45'] ['44.33'] Some GSH -1210491 197 4YK5__D__GSH 0.977 0.097 11.53 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.122;0.101;0.13;0.116;0.13;0.131;0.117;0.113;0.137;0.113;0.11;0.097;0.107;0.102;0.093;0.101;0.092;0.089;0.089;0.096;0.085;0.09 0.063;-0.102;1.238;0.157;1.169;0.826;0.471;0.275;0.296;0.698;0.054;0.156;0.812;0.349;0.146;-0.102;0.08;0.09;0.126;0.474;0.031;-0.263 0.924;0.969;0.962;0.975;0.968;0.971;0.964;0.981;0.978;0.972;0.962;0.963;0.964;0.945;0.952;0.953;0.957;0.961;0.97;0.961;0.967;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.34;11.17;10.79;10.64;12.33;13.1;22.13;24.81;22.53;10.06;10.17;11.26;10.87;11.36;11.76;12.64;12.29;11.22;11.67;13.85;10.45;9.91;9.39;11.36;10.25;12.86;14.75;16.32;9.48;9.11;9.1;9.81;9.32;10.27;10.6;10.25;11.47;12.21;13.21;9.2;9.25;8.64;9.36;10.7;8.71;8.9;9.28;9.79;8.57;8.95;10.15;9.97;10.23;10.46;8.99;8.71;9.22;8.91;8.23;8.97;9.53;9.79;8.2;8.66;8.53;8.74;10.04;10.58;10.56;11.23;9.05;8.55;9.48;10.11;8.44;8.99;10.03;10.69;11.44;8.34;8.95;8.92;9.61;8.78;9.47;9.78;10.21;9.94;10.23;10.64;9.43;10.16;9.93;9.15;8.56;9.58;10.31;11.03;10.23;10.54;11.62;9.79;9.75;9.59;10.24;9.65;9.71;10.59;10.39;12.29;12.08;11.63;10.04;11.28;10.26;11.24;10.38;10.02;10.39;14.66;14.02;12.85;13.48;16.03;18.21;17.21;12.43;12.46;11.9;13.19;13.21;15.19;14.63;17.22;12.02;11.17;11.35;12.19;10.89;11.09;11.23;11.35;11.77;12.57;12.97;11.3;11.75;11.4;12.67;14.38;15.66;12.58;12.64;11.84;12.83;13.61;15.64;16.01;12.04;11.28;11.46;12.47;11.68;12.99;14.27;11.41;11.03;10.77;11.31;10.93;10.05;10.42;11.07;11.27;11.51;11.06;13.93;11.78;12.13;11.86;12.94;13.82;14.34;16.41;10.29;10.34;10.73;11.27;10.5;10.57;11.47;13.1;13.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YK5_A:GLU.68-.;4YK5_A:ARG.69-.;4YK5_A:LEU.71-.;4YK5_A:ARG.72-.;4YK5_A:ALA.73-.;4YK5_A:HIS.74-.;4YK5_A:ASN.76-.;4YK5_A:ASP.77-.;4YK5_A:GLU.79-.;4YK5_A:THR.80-.;4YK5_A:ARG.112-.;4YK5_A:HIS.115-.;4YK5_A:TYR.119-.;4YK5_A:PRO.126-.;4YK5_A:ILE.127-.;4YK5_A:ARG.128-.;4YK5_A:SER.129-.;4YK5_A:VAL.130-.;4YK5_A:THR.131-.;4YK5_A:TYR.132-.;4YK5_A:THR.133-.;4YK5_A:GLN.136-. 0.0 0.0 2.0 0.0 0.0 False True D . 4.0 20.0 20.0 0.0 False 11.36;10.54;12.46;14.65;13.7;11.51;11.5;10.34;11.12;10.75;11.6;9.97;11.15;11.9;13.7;9.53;11.3;10.68;11.34;11.58 11.360000610351562;10.539999961853027;12.460000038146973;14.65000057220459;13.699999809265137;11.510000228881836;11.5;10.34000015258789;11.120000839233398;10.75;11.600000381469727;9.969999313354492;11.15000057220459;11.899999618530273;13.699999809265137;9.529999732971191;11.300000190734863;10.680000305175781;11.34000015258789;11.579999923706055 11.135000705718994;11.28499984741211;11.345000267028809;11.355000495910645;11.449999809265137;11.320000171661377;11.510000228881836;11.4399995803833;11.065000057220459;11.474999904632568;11.40999984741211;11.269999504089355;11.239999771118164;11.779999732971191;12.020000457763672;11.15000057220459;10.90999984741211;10.59000015258789;10.539999961853027;10.690000534057617 False 20.0 20.0 0.0 0.1060447692871093 0.7587673664093018 1.42 0.1681 0.1596 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 10.27 1464.0 0.7359550582344624 20.023602597164302 14.394999980926514 1.42 1.42 4YK5 True 0.0085 False False 4YK5_GSH_D 4yk5 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.42 4yk5__1__2.A_3.A__2.B_2.D_2.E_2.G 4yk5 1 holo 65 30 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.D;2.E;2.G A;A;A;A 2;4;5;7 4yk5__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 -11.7662;2.4999000000000002;30.0637 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;3.H;2.H A;A;A 2;8;8 3.A_40_31;3.A_74_65;2.A_132_123;2.A_128_119;2.A_76_67;2.A_119_110;2.A_79_70 2.A_72_63;2.A_73_64;2.A_75_66;2.A_76_67;2.A_79_70;2.A_80_71;2.A_115_106;2.A_119_110;2.A_128_119;2.A_129_120;2.A_132_123;2.A_133_124;3.A_32_23;3.A_33_24;3.A_34_25;3.A_36_27;3.A_37_28;3.A_40_31;3.A_47_38;3.A_48_39;3.A_51_42;3.A_67_58;3.A_71_62;3.A_74_65 15.0 0.68 18.0 0.73 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['58.30'] ['51.62'] ['2.39'] ['2.45'] ['44.33'] Some GSH -1210496 202 4YK5__D__GSH 0.977 0.097 11.53 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.122;0.101;0.13;0.116;0.13;0.131;0.117;0.113;0.137;0.113;0.11;0.097;0.107;0.102;0.093;0.101;0.092;0.089;0.089;0.096;0.085;0.09 0.063;-0.102;1.238;0.157;1.169;0.826;0.471;0.275;0.296;0.698;0.054;0.156;0.812;0.349;0.146;-0.102;0.08;0.09;0.126;0.474;0.031;-0.263 0.924;0.969;0.962;0.975;0.968;0.971;0.964;0.981;0.978;0.972;0.962;0.963;0.964;0.945;0.952;0.953;0.957;0.961;0.97;0.961;0.967;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.34;11.17;10.79;10.64;12.33;13.1;22.13;24.81;22.53;10.06;10.17;11.26;10.87;11.36;11.76;12.64;12.29;11.22;11.67;13.85;10.45;9.91;9.39;11.36;10.25;12.86;14.75;16.32;9.48;9.11;9.1;9.81;9.32;10.27;10.6;10.25;11.47;12.21;13.21;9.2;9.25;8.64;9.36;10.7;8.71;8.9;9.28;9.79;8.57;8.95;10.15;9.97;10.23;10.46;8.99;8.71;9.22;8.91;8.23;8.97;9.53;9.79;8.2;8.66;8.53;8.74;10.04;10.58;10.56;11.23;9.05;8.55;9.48;10.11;8.44;8.99;10.03;10.69;11.44;8.34;8.95;8.92;9.61;8.78;9.47;9.78;10.21;9.94;10.23;10.64;9.43;10.16;9.93;9.15;8.56;9.58;10.31;11.03;10.23;10.54;11.62;9.79;9.75;9.59;10.24;9.65;9.71;10.59;10.39;12.29;12.08;11.63;10.04;11.28;10.26;11.24;10.38;10.02;10.39;14.66;14.02;12.85;13.48;16.03;18.21;17.21;12.43;12.46;11.9;13.19;13.21;15.19;14.63;17.22;12.02;11.17;11.35;12.19;10.89;11.09;11.23;11.35;11.77;12.57;12.97;11.3;11.75;11.4;12.67;14.38;15.66;12.58;12.64;11.84;12.83;13.61;15.64;16.01;12.04;11.28;11.46;12.47;11.68;12.99;14.27;11.41;11.03;10.77;11.31;10.93;10.05;10.42;11.07;11.27;11.51;11.06;13.93;11.78;12.13;11.86;12.94;13.82;14.34;16.41;10.29;10.34;10.73;11.27;10.5;10.57;11.47;13.1;13.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YK5_A:GLU.68-.;4YK5_A:ARG.69-.;4YK5_A:LEU.71-.;4YK5_A:ARG.72-.;4YK5_A:ALA.73-.;4YK5_A:HIS.74-.;4YK5_A:ASN.76-.;4YK5_A:ASP.77-.;4YK5_A:GLU.79-.;4YK5_A:THR.80-.;4YK5_A:ARG.112-.;4YK5_A:HIS.115-.;4YK5_A:TYR.119-.;4YK5_A:PRO.126-.;4YK5_A:ILE.127-.;4YK5_A:ARG.128-.;4YK5_A:SER.129-.;4YK5_A:VAL.130-.;4YK5_A:THR.131-.;4YK5_A:TYR.132-.;4YK5_A:THR.133-.;4YK5_A:GLN.136-. 0.0 0.0 2.0 0.0 0.0 False True D . 4.0 20.0 20.0 0.0 False 11.36;10.54;12.46;14.65;13.7;11.51;11.5;10.34;11.12;10.75;11.6;9.97;11.15;11.9;13.7;9.53;11.3;10.68;11.34;11.58 11.360000610351562;10.539999961853027;12.460000038146973;14.65000057220459;13.699999809265137;11.510000228881836;11.5;10.34000015258789;11.120000839233398;10.75;11.600000381469727;9.969999313354492;11.15000057220459;11.899999618530273;13.699999809265137;9.529999732971191;11.300000190734863;10.680000305175781;11.34000015258789;11.579999923706055 11.135000705718994;11.28499984741211;11.345000267028809;11.355000495910645;11.449999809265137;11.320000171661377;11.510000228881836;11.4399995803833;11.065000057220459;11.474999904632568;11.40999984741211;11.269999504089355;11.239999771118164;11.779999732971191;12.020000457763672;11.15000057220459;10.90999984741211;10.59000015258789;10.539999961853027;10.690000534057617 False 20.0 20.0 0.0 0.1060447692871093 0.7587673664093018 1.42 0.1681 0.1596 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 10.27 1464.0 0.7359550582344624 20.023602597164302 14.394999980926514 1.42 1.42 4YK5 True 0.0085 False False 4YK5_GSH_D 4yk5 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.42 4yk5__1__1.A_3.A__3.B_3.D_3.E_3.G 4yk5 1 holo 65 30 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.D;3.E;3.G A;A;A;A 2;4;5;7 4yk5__1__3.D 3 D GSH SMALLMOLECULE cofactor 11 3.7180999999999997;-11.43975;30.0637 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;1.H;3.H A;A;A 2;8;8 3.A_79_70;3.A_76_67;3.A_119_110;3.A_132_123;3.A_128_119;1.A_40_31;1.A_74_65 1.A_32_23;1.A_33_24;1.A_34_25;1.A_36_27;1.A_37_28;1.A_40_31;1.A_47_38;1.A_48_39;1.A_51_42;1.A_67_58;1.A_71_62;1.A_74_65;3.A_72_63;3.A_73_64;3.A_75_66;3.A_76_67;3.A_79_70;3.A_80_71;3.A_115_106;3.A_119_110;3.A_128_119;3.A_129_120;3.A_132_123;3.A_133_124 15.0 0.68 18.0 0.73 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['58.30'] ['51.62'] ['2.39'] ['2.45'] ['44.33'] Some GSH -1219123 227 2PNO__DA__GSH 0.956 0.286 61.29 1.0 20.0 1.0 C 203.0 DA 2.0 . True 0.233;0.186;0.256;0.239;0.243;0.216;0.278;0.253;0.236;0.121;0.319;0.171;0.299;0.233;0.671;0.264;0.423;0.298;0.379;0.246;0.226;0.222;0.188;0.258;0.254;0.318;0.487;0.375;0.27;0.326;0.244;0.212;0.229;0.251;0.222;0.206;0.241;0.175;0.241;0.456;0.572;0.378;0.396;0.209;0.363;0.442 -0.088;-0.289;0.059;-0.22;0.414;-0.454;0.343;0.019;-0.234;-0.866;0.366;-0.803;0.429;0.31;4.512;0.463;1.36;0.886;1.007;-0.044;-0.219;-0.4;-0.52;0.063;0.53;0.54;1.693;1.108;0.189;0.421;0.25;-0.29;-0.196;0.388;0.393;-0.442;-0.08;-0.772;-0.08;1.916;3.301;0.832;1.124;-0.515;1.053;nan 0.978;0.972;0.957;0.971;0.975;0.975;0.966;0.98;0.98;0.963;0.956;0.895;0.948;0.848;0.88;0.844;0.87;0.93;0.964;0.982;0.967;0.953;0.968;0.953;0.951;0.932;0.927;0.972;0.937;0.921;0.978;0.98;0.965;0.97;0.973;0.961;0.955;0.972;0.974;0.962;0.971;0.961;0.973;0.976;0.889;0.71 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.87;53.75;54.06;54.05;53.13;51.87;49.57;49.33;49.54;55.03;56.2;57.01;57.07;56.07;57.79;58.3;58.56;58.92;58.27;59.28;58.31;60.16;57.72;59.78;59.21;60.69;58.58;58.59;59.25;59.45;58.08;57.34;56.41;57.92;56.91;58.22;57.22;60.06;61.3;61.72;62.21;60.98;62.87;62.26;62.68;63.1;63.42;62.3;61.95;61.56;61.0;63.59;64.05;64.28;64.64;64.25;64.84;65.35;66.54;65.83;64.63;64.9;65.34;65.58;64.48;62.73;64.63;66.19;67.06;67.99;68.29;66.57;65.51;66.38;65.8;69.02;70.09;70.56;70.95;70.06;71.6;73.4;73.98;74.71;74.79;73.71;73.06;72.9;72.81;70.92;71.91;69.66;75.51;76.07;76.45;76.57;75.29;80.39;80.37;80.99;80.94;79.66;79.84;79.5;82.03;82.89;83.16;83.14;83.14;85.16;83.4;82.71;82.02;83.51;82.86;84.82;84.59;80.09;78.44;77.28;76.64;77.6;78.47;79.1;76.7;76.41;76.0;75.97;76.25;74.8;72.65;72.34;75.62;75.35;75.35;75.19;75.28;77.0;74.74;73.64;72.3;72.11;72.25;71.37;69.73;69.26;68.62;67.91;68.38;68.6;65.8;63.85;62.56;62.68;63.73;62.69;63.1;60.95;59.51;59.41;59.44;58.41;56.23;54.48;54.37;54.04;54.07;54.36;55.24;59.12;58.75;58.11;58.14;58.67;59.27;59.12;60.87;64.07;65.22;64.76;55.44;54.41;54.26;54.53;53.4;53.26;52.16;52.22;51.64;53.97;53.81;53.86;54.0;53.44;54.01;53.61;56.67;57.0;57.83;58.49;56.41;54.71;71.79;71.4;70.76;70.78;71.36;72.5;73.72;73.9;73.4;69.78;68.69;67.53;67.5;68.39;69.9;71.77;75.76;77.09;78.23;76.79;65.91;63.89;62.51;62.54;63.55;63.48;63.48;60.86;59.5;59.65;59.68;58.07;55.84;54.24;53.24;54.02;52.92;53.24;52.53;59.36;59.02;58.35;58.34;59.48;59.81;60.06;61.39;63.41;65.15;64.46;57.65;57.08;56.45;56.43;56.81;55.33;54.41;54.35;54.68;53.75;53.64;53.95;55.29;52.13;54.16;54.0;54.02;54.1;53.13;52.92;53.18;54.23;54.99;55.62;55.77;54.69;54.76;56.29;53.87;56.09;56.29;56.48;57.11;55.77;56.34;58.26;58.74;58.38;59.11;58.74;59.8;60.92;61.12;62.59;57.82;57.46;57.2;57.6;57.62;58.69;59.46;59.44;58.43;59.3;58.75;58.59;63.05;62.89;63.33;63.46;62.29;61.91;62.0;61.62;59.79;58.4;59.89;67.5;67.16;67.65;67.78;66.6;65.05;63.85;64.58;64.93;64.46;65.94;65.86;73.3;73.42;74.01;73.96;72.77;72.42;72.96;72.76;72.47;72.45;71.85;70.27;79.13;79.34;79.51;79.85;79.56;77.69;76.6;76.35;76.74;76.03;75.11;72.75;71.92;72.0;73.87;71.63;75.94;75.66;75.35;75.37;75.91;75.04;75.2;73.46;72.32;72.22;72.79;73.07;71.73;70.78;69.9;71.32;73.31;73.96;73.17;72.9;75.65;78.48;80.52;80.19;81.19;80.49;80.77;80.96;134.75;136.15;137.42;136.77;136.66;137.38;130.73;135.66;139.07;135.31;136.23;137.86;119.52;122.36;125.17;126.1;123.14;122.94;114.67;121.16;126.84;120.65;122.49;107.07;99.96;92.78;85.48;78.95;73.39;65.58;62.01;60.51;59.24;56.34;52.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_A:GLN.19-.;2PNO_A:ALA.20-.;2PNO_A:TYR.21-.;2PNO_A:PHE.22-.;2PNO_A:SER.23-.;2PNO_A:LEU.24-.;2PNO_A:GLN.25-.;2PNO_A:VAL.26-.;2PNO_A:ILE.27-.;2PNO_A:SER.28-.;2PNO_A:ARG.30-.;2PNO_A:ARG.31-.;2PNO_A:VAL.35-.;2PNO_A:SER.36-.;2PNO_A:PRO.37-.;2PNO_A:PRO.38-.;2PNO_A:LEU.39-.;2PNO_A:THR.40-.;2PNO_A:PHE.46-.;2PNO_A:VAL.49-.;2PNO_A:TYR.50-.;2PNO_A:ARG.51-.;2PNO_A:GLN.53-.;2PNO_A:VAL.54-.;2PNO_A:SER.57-.;2PNO_C:GLU.47-.;2PNO_C:ARG.48-.;2PNO_C:VAL.49-.;2PNO_C:TYR.50-.;2PNO_C:ARG.51-.;2PNO_C:ALA.52-.;2PNO_C:GLN.53-.;2PNO_C:VAL.54-.;2PNO_C:ASN.55-.;2PNO_C:CYS.56-.;2PNO_C:GLU.58-.;2PNO_C:TYR.59-.;2PNO_C:ARG.90-.;2PNO_C:TYR.93-.;2PNO_C:TYR.97-.;2PNO_C:ALA.101-.;2PNO_C:ARG.104-.;2PNO_C:LEU.105-.;2PNO_C:LEU.108-.;2PNO_C:TYR.109-.;2PNO_FA:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False DA . 2.0 20.0 20.0 0.0 False 62.73;62.93;64.54;65.37;64.66;61.58;60.52;60.76;61.93;61.52;61.11;58.33;57.33;63.48;69.36;56.16;57.25;58.65;58.58;59.03 62.72999954223633;62.93000030517578;64.54000091552734;65.37000274658203;64.65999603271484;61.58000183105469;60.52000045776367;60.76000213623047;61.93000030517578;61.52000045776367;61.1099967956543;58.32999801635742;57.32999801635742;63.480003356933594;69.36000061035156;56.15999984741211;57.25;58.64999771118164;58.58000183105469;59.029998779296875 58.88999938964844;59.79999923706055;61.58000183105469;62.209999084472656;64.62999725341797;60.980003356933594;62.28000068664551;62.79999923706055;61.55000114440918;64.62999725341797;65.58000183105469;65.94000244140625;69.36000061035156;71.31999969482422;71.8800048828125;64.61999893188477;65.51000213623047;63.849998474121094;60.92000198364258;64.45999908447266 False 20.0 20.0 0.0 0.7390799522399902 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_DA 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__1__1.A_1.C__1.DA_1.FA 2pno 1 holo 47 21 1.A;1.C A;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;1.C A;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.DA;1.FA C;C 2;3 2pno__1__1.DA 1 DA GSH SMALLMOLECULE cofactor 11 -11.251299999999999;-98.07740000000001;-9.97465 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 13 1.C_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_27_type:hydrophobic_contacts;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.C A;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;1.C A;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.FA C 3 1.C_51_49;1.C_58_56;1.C_55_53;1.C_104_102;1.C_97_95;1.A_26_24;1.A_30_28;1.A_27_25 1.A_22_20;1.A_23_21;1.A_24_22;1.A_26_24;1.A_27_25;1.A_30_28;1.A_37_35;1.A_38_36;1.A_39_37;1.A_40_38;1.A_46_44;1.A_50_48;1.A_53_51;1.A_54_52;1.C_51_49;1.C_52_50;1.C_54_52;1.C_55_53;1.C_58_56;1.C_59_57;1.C_90_88;1.C_93_91;1.C_97_95;1.C_104_102;1.C_105_103;1.C_108_106 15.0 3.04 18.0 1.22 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['64.04', '46.64'] ['51.65', '19.64'] ['5.66', '0.38'] ['1.36', '4.39'] ['38.55', '-135.61'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.59', '9.12'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.06', '0.00', '0.56', '0.02', '0.05'] ['2.24', '-2.25', '-2.07', '-2.78', '2.23'] ['121.03', '118.97', '108.33', '111.07', '120.50'] ['HSG'] ['1.19'] ['0.88'] ['7'] Some GSH -1219125 229 2PNO__M__GSH 0.957 0.248 61.24 1.0 20.0 1.0 A 201.0 M 2.0 . True 0.177;0.306;0.226;0.222;0.169;0.188;0.258;0.218;0.198;0.362;0.273;0.209;0.263;0.331;0.322;0.295;0.368;0.334;0.463;0.252;0.202;0.205;0.244;0.206;0.197;0.186;0.272;0.268;0.14;0.261;0.152;0.34;0.24;0.508;0.248;0.275;0.201;0.352;0.233;0.232;0.228;0.235;0.285;0.293;0.319 -0.696;0.263;-0.219;-0.4;-0.447;-0.52;0.063;0.039;0.112;0.926;0.217;-0.503;0.124;0.756;0.976;0.176;0.878;0.58;1.981;0.094;-0.14;-0.414;-0.176;0.026;-0.621;-0.539;0.188;0.055;-0.666;-0.092;-0.953;0.796;0.383;2.891;0.303;0.063;-0.136;0.77;-0.16;-0.163;-0.353;-0.069;0.304;0.939;nan 0.963;0.937;0.967;0.953;0.98;0.968;0.953;0.975;0.968;0.916;0.975;0.95;0.959;0.97;0.959;0.919;0.959;0.947;0.92;0.968;0.986;0.967;0.977;0.98;0.962;0.924;0.963;0.965;0.944;0.952;0.927;0.964;0.894;0.874;0.794;0.94;0.95;0.97;0.969;0.935;0.945;0.954;0.946;0.945;0.839 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.58;71.21;70.6;70.66;71.09;71.74;71.55;71.41;71.53;69.6;68.5;67.3;67.02;68.42;68.09;68.46;71.56;72.72;72.9;74.35;60.95;59.51;59.41;59.44;58.41;56.23;54.48;54.37;54.04;54.07;54.36;55.24;59.12;58.75;58.11;58.14;58.67;59.27;59.12;60.87;64.07;65.22;64.76;57.52;56.88;56.4;56.39;56.83;55.44;54.41;54.26;54.53;53.4;53.26;52.16;52.22;51.64;53.97;53.81;53.86;54.0;53.44;54.01;53.61;54.26;54.78;55.63;55.84;53.8;53.13;53.59;51.35;56.09;56.3;56.55;57.04;55.77;54.14;58.14;58.8;58.33;59.12;59.07;59.85;60.32;61.0;63.5;57.79;57.41;57.14;57.42;57.22;57.19;57.16;57.23;56.29;57.04;56.38;56.17;63.09;62.84;63.22;63.46;62.24;60.23;58.78;58.21;57.86;57.6;58.91;67.55;67.2;67.64;67.76;66.08;64.36;62.79;63.27;62.05;62.43;62.48;64.16;73.19;73.26;73.85;73.91;72.38;71.73;71.38;72.51;70.62;72.32;70.69;69.48;78.86;79.19;79.43;79.73;79.49;77.59;76.62;76.33;76.79;75.99;74.87;70.65;69.57;69.81;72.38;69.78;75.89;75.53;75.3;75.38;75.24;73.5;74.35;72.2;72.31;72.17;72.8;73.1;71.75;71.1;69.89;71.51;73.44;73.88;73.03;72.91;75.08;77.48;79.52;79.39;79.9;80.41;79.95;80.54;53.92;53.95;54.38;54.13;53.22;52.76;51.7;52.84;49.96;55.31;56.3;57.01;57.19;56.05;57.66;58.39;58.54;58.63;58.42;59.47;58.33;60.19;58.36;60.32;59.59;60.74;58.72;58.68;59.29;59.54;58.31;57.26;57.69;58.09;57.93;59.69;58.43;60.24;61.33;61.81;62.06;61.1;62.15;62.39;62.72;63.19;63.67;62.18;61.45;61.82;60.89;63.57;63.99;64.17;64.55;64.32;64.94;65.77;66.2;66.51;64.57;64.98;65.48;65.48;64.5;63.41;64.76;66.33;67.01;67.9;68.19;66.49;66.09;66.18;66.06;68.87;69.93;70.57;70.97;69.49;70.47;73.5;73.94;74.7;74.79;73.32;72.1;70.73;71.38;70.08;71.43;68.45;75.54;76.05;76.36;76.53;75.43;80.21;80.37;81.07;81.16;79.95;79.14;79.57;82.07;82.83;83.09;83.18;82.68;83.55;83.26;82.66;81.98;83.58;82.68;84.18;84.26;80.0;78.39;77.19;76.43;77.62;78.98;78.9;76.61;76.18;75.99;75.99;75.75;72.7;72.57;70.06;75.66;75.28;75.26;75.3;75.18;75.55;74.81;73.56;72.17;72.16;72.46;71.05;70.06;68.61;67.51;65.64;66.34;66.41;65.66;63.79;62.71;62.7;63.23;62.92;63.72;61.08;59.49;59.45;59.51;57.97;54.92;53.38;52.27;53.72;54.32;54.78;54.05;59.09;58.7;58.19;58.29;58.76;59.56;60.38;62.46;63.97;66.18;63.85;55.48;54.58;54.13;54.37;54.06;53.69;54.46;55.69;54.14;53.75;53.76;54.04;54.33;52.9;52.05;53.39;56.81;57.26;57.84;58.47;57.1;57.58;65.02;68.06;67.42;64.86;64.5;64.37;62.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;7 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_A:GLU.47-.;2PNO_A:ARG.48-.;2PNO_A:TYR.50-.;2PNO_A:ARG.51-.;2PNO_A:ALA.52-.;2PNO_A:GLN.53-.;2PNO_A:VAL.54-.;2PNO_A:ASN.55-.;2PNO_A:CYS.56-.;2PNO_A:GLU.58-.;2PNO_A:TYR.59-.;2PNO_A:ARG.90-.;2PNO_A:TYR.93-.;2PNO_A:TYR.97-.;2PNO_A:ALA.101-.;2PNO_A:ARG.104-.;2PNO_A:LEU.105-.;2PNO_A:LEU.108-.;2PNO_A:TYR.109-.;2PNO_B:GLN.19-.;2PNO_B:ALA.20-.;2PNO_B:TYR.21-.;2PNO_B:PHE.22-.;2PNO_B:SER.23-.;2PNO_B:LEU.24-.;2PNO_B:GLN.25-.;2PNO_B:VAL.26-.;2PNO_B:ILE.27-.;2PNO_B:SER.28-.;2PNO_B:ARG.30-.;2PNO_B:ARG.31-.;2PNO_B:VAL.35-.;2PNO_B:SER.36-.;2PNO_B:PRO.37-.;2PNO_B:PRO.38-.;2PNO_B:LEU.39-.;2PNO_B:THR.40-.;2PNO_B:PHE.46-.;2PNO_B:VAL.49-.;2PNO_B:TYR.50-.;2PNO_B:ARG.51-.;2PNO_B:GLN.53-.;2PNO_B:VAL.54-.;2PNO_B:SER.57-.;2PNO_O:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 62.74;62.75;64.46;65.32;64.73;61.56;60.61;60.92;61.88;61.59;61.07;57.93;56.97;63.37;69.52;55.82;57.06;58.66;58.4;59.36 62.7400016784668;62.75;64.45999908447266;65.31999969482422;64.72999572753906;61.560001373291016;60.6099967956543;60.92000198364258;61.880001068115234;61.59000015258789;61.06999969482422;57.93000030517578;56.970001220703125;63.369998931884766;69.5199966430664;55.81999969482422;57.060001373291016;58.65999984741211;58.400001525878906;59.36000061035156 58.72999954223633;59.849998474121094;61.560001373291016;61.84499931335449;64.15999603271484;60.89500045776367;62.18000030517578;62.45500183105469;61.21499824523926;64.11499786376953;64.93999862670898;64.93999862670898;66.08000183105469;68.31999969482422;68.87000274658203;63.40999984741211;65.2199935913086;63.010000228881836;60.73999786376953;63.369998931884766 False 20.0 20.0 0.0 0.7140827178955078 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_M 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__1__1.A_1.B__1.M 2pno 1 artifact 26 13 1.A;1.B A;B 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;1.B A;B 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.M A 2 2pno__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -28.787150000000004;-93.2168;-14.263549999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_27_type:hydrophobic_contacts;1.B_26_type:hydrophobic_contacts;1.B_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;1.B A;B 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A_93_91;1.A_97_95;1.A_51_49;1.A_58_56;1.A_55_53;1.A_104_102;1.B_26_24;1.B_30_28;1.B_27_25 1.A_51_49;1.A_52_50;1.A_54_52;1.A_55_53;1.A_58_56;1.A_59_57;1.A_90_88;1.A_93_91;1.A_97_95;1.A_104_102;1.A_105_103;1.A_108_106;1.B_22_20;1.B_23_21;1.B_24_22;1.B_26_24;1.B_27_25;1.B_30_28;1.B_37_35;1.B_38_36;1.B_39_37;1.B_40_38;1.B_46_44;1.B_50_48;1.B_53_51;1.B_54_52 15.0 3.04 18.0 1.28 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['67.31', '51.87'] ['51.67', '23.72'] ['2.37', '0.09'] ['0.27', '4.86'] ['35.27', '-144.23'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.98', '8.64'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.04', '0.03', '1.03', '0.10', '0.40'] ['2.33', '-2.52', '-2.40', '-2.68', '2.36'] ['121.31', '118.37', '107.86', '111.19', '120.94'] ['N1', 'O12'] ['2.36', '2.41'] ['0.58', '0.53'] ['92', '122'] Pass GSH -1219130 234 2PNO__V__GSH 0.95 0.221 61.33 1.0 20.0 1.0 B 202.0 V 2.0 . True 0.263;0.22;0.233;0.232;0.228;0.26;0.235;0.285;0.245;0.247;0.332;0.277;0.218;0.265;0.293;0.298;0.296;0.36;0.319;0.35;0.205;0.171;0.231;0.239;0.203;0.154;0.264;0.363;0.316;0.259;0.534;0.359;0.453;0.279;0.489;0.253;0.185;0.173;0.454;0.375;0.27;0.326;0.212;0.229;0.214;0.42 0.058;-0.416;-0.16;-0.163;-0.353;0.399;-0.069;0.304;0.324;0.687;0.663;0.254;-0.432;0.143;0.403;0.753;0.184;0.808;0.449;0.932;-0.357;-0.429;-0.173;-0.22;-0.005;-0.997;0.209;1.001;0.489;0.582;2.064;0.682;1.804;0.792;2.701;0.353;-0.726;-0.431;1.664;1.108;0.189;0.421;-0.29;-0.196;0.11;nan 0.91;0.935;0.969;0.935;0.945;0.978;0.954;0.946;0.969;0.974;0.931;0.959;0.954;0.972;0.983;0.949;0.945;0.957;0.961;0.926;0.965;0.986;0.961;0.976;0.935;0.968;0.962;0.947;0.945;0.946;0.893;0.862;0.945;0.9;0.852;0.851;0.924;0.938;0.965;0.972;0.937;0.921;0.98;0.965;0.944;0.75 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.52;71.19;70.5;70.59;71.06;71.89;72.32;73.18;71.88;69.56;68.57;67.29;67.35;68.8;69.04;70.2;72.75;73.42;73.19;74.34;65.66;63.79;62.71;62.7;63.23;62.92;63.72;61.08;59.49;59.45;59.51;57.97;54.92;53.38;52.27;53.72;54.32;54.78;54.05;59.09;58.7;58.19;58.29;58.76;59.56;60.38;62.46;63.97;66.18;63.85;57.47;56.84;56.32;56.47;56.11;55.48;54.58;54.13;54.37;54.06;53.69;54.46;55.69;54.14;53.75;53.76;54.04;54.33;52.9;52.05;53.39;54.31;54.98;55.65;55.94;54.83;54.6;54.56;52.46;56.01;56.19;56.59;57.11;55.32;54.05;58.06;58.66;58.34;59.04;58.73;59.36;60.64;59.98;63.7;57.89;57.49;57.13;57.26;57.75;57.85;57.6;58.39;58.01;57.81;57.75;57.62;63.12;62.86;63.3;63.63;62.02;61.02;59.42;58.23;57.95;57.09;59.83;67.49;67.18;67.72;67.8;65.77;63.3;62.18;62.34;62.65;62.5;63.23;63.52;73.22;73.36;73.89;73.82;72.3;71.16;71.29;71.71;70.39;71.42;69.88;68.82;78.91;79.2;79.56;79.81;79.01;77.62;76.65;76.52;76.77;75.93;72.82;69.23;68.27;68.23;70.3;67.93;76.15;75.55;75.32;75.24;75.13;73.62;74.5;72.17;72.45;72.12;72.65;72.96;72.02;71.41;70.73;71.07;73.33;73.82;72.92;72.83;75.12;77.54;78.93;79.03;79.19;79.69;79.19;79.62;53.9;53.91;54.26;54.01;53.52;53.04;52.03;51.82;51.35;55.39;56.24;56.86;56.92;55.33;57.48;58.3;58.73;59.23;58.19;58.46;58.31;59.89;59.46;60.09;59.71;59.88;58.74;58.54;59.16;59.46;58.11;57.56;57.4;58.12;57.99;58.15;57.75;60.14;61.29;61.76;62.14;60.92;62.09;62.41;62.82;63.23;63.68;62.44;62.04;60.23;61.04;63.51;64.07;64.39;64.72;64.17;65.26;65.73;66.08;66.4;64.81;65.09;65.62;65.79;64.78;63.56;63.98;66.29;67.03;67.94;68.12;66.69;66.5;67.35;65.65;68.99;70.17;70.76;71.11;70.33;72.7;73.26;73.93;74.81;75.02;73.74;72.59;72.74;74.65;74.33;75.64;72.79;75.82;76.6;76.55;76.53;77.08;80.87;86.0;89.67;91.29;92.03;91.6;80.44;80.44;80.99;80.99;80.35;80.88;79.38;82.12;82.93;83.1;83.09;83.22;82.88;83.31;82.76;82.16;83.77;83.07;84.67;84.34;80.14;78.52;77.32;76.85;77.74;79.42;79.36;76.62;76.34;75.95;75.99;76.23;74.66;74.49;72.23;75.64;75.24;75.23;75.28;74.94;74.75;74.57;73.58;72.36;72.27;72.34;71.14;69.75;68.62;69.21;67.9;67.86;68.1;65.91;63.89;62.51;62.54;63.55;63.48;63.48;60.86;59.5;59.65;59.68;58.07;55.84;54.24;53.24;54.02;52.92;53.24;52.53;59.36;59.02;58.35;58.34;59.48;59.81;60.06;61.39;63.41;65.15;64.46;55.33;54.41;54.35;54.68;53.75;53.64;53.95;55.29;52.13;54.16;54.0;54.02;54.1;53.13;52.92;53.18;56.67;57.25;57.84;58.2;56.9;57.32;116.48;117.0;116.24;116.45;117.35;117.64;112.87;117.41;114.36;117.25;118.29;109.33;106.23;101.14;95.11;89.95;84.81;78.49;74.79;71.76;70.3;70.44;68.99 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;35 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;7;12;11;9;7;6;23 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;7;12;11;9;7;6;23 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_B:GLU.47-.;2PNO_B:ARG.48-.;2PNO_B:VAL.49-.;2PNO_B:TYR.50-.;2PNO_B:ARG.51-.;2PNO_B:ALA.52-.;2PNO_B:GLN.53-.;2PNO_B:VAL.54-.;2PNO_B:ASN.55-.;2PNO_B:CYS.56-.;2PNO_B:GLU.58-.;2PNO_B:TYR.59-.;2PNO_B:ARG.90-.;2PNO_B:TYR.93-.;2PNO_B:TYR.97-.;2PNO_B:ALA.101-.;2PNO_B:ARG.104-.;2PNO_B:LEU.105-.;2PNO_B:LEU.108-.;2PNO_B:TYR.109-.;2PNO_C:GLN.19-.;2PNO_C:ALA.20-.;2PNO_C:TYR.21-.;2PNO_C:PHE.22-.;2PNO_C:SER.23-.;2PNO_C:LEU.24-.;2PNO_C:GLN.25-.;2PNO_C:VAL.26-.;2PNO_C:ILE.27-.;2PNO_C:SER.28-.;2PNO_C:ARG.30-.;2PNO_C:ARG.31-.;2PNO_C:VAL.35-.;2PNO_C:SER.36-.;2PNO_C:PRO.37-.;2PNO_C:PRO.38-.;2PNO_C:LEU.39-.;2PNO_C:THR.40-.;2PNO_C:PHE.46-.;2PNO_C:VAL.49-.;2PNO_C:TYR.50-.;2PNO_C:ARG.51-.;2PNO_C:GLN.53-.;2PNO_C:VAL.54-.;2PNO_C:SER.57-.;2PNO_X:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 20.0 20.0 0.0 False 62.9;63.0;64.65;65.48;64.64;61.67;60.74;60.83;61.66;61.51;61.17;58.25;56.94;63.49;69.54;56.18;57.15;58.82;58.58;59.45 62.900001525878906;63.0;64.6500015258789;65.4800033569336;64.63999938964844;61.66999816894531;60.7400016784668;60.82999801635742;61.65999984741211;61.5099983215332;61.16999816894531;58.25;56.94000244140625;63.4900016784668;69.54000091552734;56.18000030517578;57.14999771118164;58.81999969482422;58.58000183105469;59.45000076293945 58.72999954223633;59.68000030517578;61.65999984741211;61.92500114440918;63.970001220703125;60.78499984741211;62.44000244140625;62.64999771118164;61.39999961853027;63.849998474121094;65.6349983215332;65.6500015258789;67.57500457763672;69.02499771118164;69.22999572753906;63.52000045776367;64.63999938964844;63.0;60.78499984741211;63.4900016784668 False 20.0 20.0 0.0 0.7354817390441895 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_V 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__1__1.B_1.C__1.V 2pno 1 artifact 25 11 1.B;1.C B;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B;1.C B;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.V B 2 2pno__1__1.V 1 V GSH SMALLMOLECULE cofactor 11 -21.02835;-108.1163;-22.481900000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 1.B_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_27_type:hydrophobic_contacts;1.C_26_type:hydrophobic_contacts;1.C_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B;1.C B;C 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B_93_91;1.B_97_95;1.B_51_49;1.B_58_56;1.B_55_53;1.B_104_102;1.C_26_24;1.C_30_28;1.C_27_25 1.B_51_49;1.B_52_50;1.B_54_52;1.B_55_53;1.B_58_56;1.B_59_57;1.B_90_88;1.B_93_91;1.B_97_95;1.B_104_102;1.B_105_103;1.B_108_106;1.C_22_20;1.C_23_21;1.C_24_22;1.C_26_24;1.C_27_25;1.C_30_28;1.C_37_35;1.C_38_36;1.C_40_38;1.C_46_44;1.C_50_48;1.C_53_51;1.C_54_52 15.0 3.03 18.0 1.38 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['65.12', '46.81'] ['51.66', '19.75'] ['4.58', '0.17'] ['1.36', '4.39'] ['37.47', '-135.88'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.63', '9.04'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '34', '34'] ['113.38', '124.09', '111.28', '114.19'] ['3.41', '2.27', '1.43', '1.12'] ['0.08', '0.00', '2.24', '0.67'] ['2.37', '-2.22', '-3.25', '-3.36'] ['121.46', '119.05', '106.65', '110.42'] ['O2'] ['2.24'] ['0.52'] ['130'] Pass GSH -1219136 240 2PNO__JA__GSH 0.913 0.247 61.32 1.0 20.0 1.0 D 204.0 JA 2.0 . True 0.273;0.479;0.192;0.202;0.197;0.195;0.201;0.217;0.196;0.29;0.231;0.178;0.418;0.428;0.476;0.567;0.479;0.295;0.312;0.24;0.208;0.197;0.255;0.259;0.221;0.194;0.211;0.274;0.211;0.272;0.267;0.213;0.243;0.43;0.197;0.205;0.205;0.298;0.229;0.241;0.26;0.239;0.222;0.343;0.462 0.145;1.63;-0.535;-0.558;-0.187;-0.453;-0.446;0.029;0.088;0.294;-0.173;-0.748;1.564;1.656;2.408;2.325;1.851;0.238;0.579;-0.021;-0.085;-0.488;-0.08;0.582;-0.41;-0.462;-0.356;0.109;0.079;-0.006;-0.045;-0.338;0.414;2.114;-0.204;-0.55;-0.094;0.297;-0.196;-0.08;-0.1;-0.031;-0.258;1.464;nan 0.878;0.892;0.95;0.92;0.971;0.972;0.959;0.945;0.945;0.95;0.958;0.962;0.97;0.963;0.962;0.91;0.965;0.979;0.908;0.963;0.982;0.976;0.975;0.947;0.969;0.957;0.977;0.971;0.864;0.957;0.85;0.978;0.929;0.903;0.894;0.905;0.938;0.954;0.961;0.915;0.937;0.969;0.98;0.947;0.91 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.86;71.65;70.69;70.53;71.98;73.59;73.42;75.83;72.17;69.61;68.88;67.66;67.6;68.94;70.26;70.97;75.65;76.29;76.5;77.41;60.91;59.55;59.74;59.7;58.36;55.28;52.39;52.45;53.39;54.19;55.18;56.1;59.46;59.09;58.37;58.29;59.52;59.67;59.21;60.83;62.79;64.22;63.64;57.62;57.22;56.56;56.31;56.9;55.59;54.73;54.45;54.67;54.77;54.3;53.97;55.24;52.3;54.02;54.09;54.19;54.02;53.53;53.36;53.58;54.57;55.27;55.9;56.1;55.65;56.51;56.91;57.02;56.26;56.43;56.52;56.87;56.19;55.77;58.35;58.95;58.36;59.08;59.3;60.85;61.07;60.6;64.63;57.83;57.6;57.47;57.72;57.61;58.47;59.17;59.38;58.34;59.6;58.81;58.26;62.94;62.92;63.36;63.51;62.67;61.59;61.57;62.1;61.16;58.98;61.48;67.56;67.26;67.58;67.66;66.73;66.08;66.14;65.07;65.27;65.18;65.92;66.38;73.29;73.4;73.97;73.84;72.92;72.25;72.06;73.23;71.79;73.39;72.58;71.4;79.05;79.32;79.51;79.84;79.37;77.75;76.67;76.35;76.7;76.18;75.08;72.37;71.93;71.6;73.02;70.7;75.94;75.63;75.46;75.51;75.67;74.76;75.84;72.6;72.44;72.25;72.84;73.15;71.6;71.3;71.7;71.6;73.4;73.98;73.02;72.77;75.7;77.8;79.94;79.3;80.94;80.18;80.42;80.44;54.04;53.85;54.27;54.39;53.02;51.62;50.15;50.77;48.83;55.17;56.33;57.05;57.01;55.93;57.63;58.33;58.67;59.17;58.73;59.44;58.83;59.59;58.77;59.77;59.5;60.38;58.82;58.54;59.12;59.34;57.61;56.39;56.41;57.22;57.35;58.27;57.41;60.0;61.23;61.89;62.39;60.73;62.26;62.4;62.68;63.11;63.66;62.69;62.58;60.83;62.01;63.34;63.8;64.3;64.8;63.46;63.89;65.68;68.0;66.15;64.82;65.16;65.5;65.63;64.92;64.53;64.95;66.09;67.0;68.03;68.23;66.56;66.74;66.06;66.95;69.04;70.06;70.61;71.24;69.86;71.66;73.41;74.03;74.7;74.79;74.11;74.11;74.69;75.29;73.31;72.95;72.75;75.63;76.44;76.49;76.51;76.12;80.9;87.74;94.67;98.87;100.8;100.63;80.3;80.4;81.13;81.14;79.9;80.03;79.38;82.15;82.9;83.13;83.13;83.25;84.3;83.33;82.74;82.05;83.61;83.01;84.22;83.87;80.03;78.46;77.31;76.83;77.86;79.11;79.12;76.63;76.47;75.97;76.0;76.69;78.31;78.22;79.33;75.68;75.37;75.33;75.23;75.36;76.58;73.96;73.54;72.34;72.25;72.32;71.54;70.28;69.58;68.77;68.09;68.5;68.87;65.77;63.87;62.64;62.6;63.62;62.66;63.5;61.11;59.69;59.62;59.64;58.84;56.49;53.69;54.87;53.74;55.79;55.77;55.83;59.25;58.88;58.28;58.44;59.29;60.18;60.62;63.03;65.07;66.34;64.77;55.44;54.4;54.3;54.74;53.41;52.79;53.18;54.63;53.63;53.97;53.97;54.03;54.02;53.78;53.54;53.7;56.67;57.29;57.91;58.25;57.34;57.1;61.04;62.58;62.69;61.33;59.42;56.47;53.93;52.52;49.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;7;12;11;9;7;6;9 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;7;12;11;9;7;6;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_D:GLU.47-.;2PNO_D:ARG.48-.;2PNO_D:TYR.50-.;2PNO_D:ARG.51-.;2PNO_D:ALA.52-.;2PNO_D:GLN.53-.;2PNO_D:VAL.54-.;2PNO_D:ASN.55-.;2PNO_D:CYS.56-.;2PNO_D:GLU.58-.;2PNO_D:TYR.59-.;2PNO_D:ARG.90-.;2PNO_D:TYR.93-.;2PNO_D:TYR.97-.;2PNO_D:ALA.101-.;2PNO_D:ARG.104-.;2PNO_D:LEU.105-.;2PNO_D:LEU.108-.;2PNO_D:TYR.109-.;2PNO_E:GLN.19-.;2PNO_E:ALA.20-.;2PNO_E:TYR.21-.;2PNO_E:PHE.22-.;2PNO_E:SER.23-.;2PNO_E:LEU.24-.;2PNO_E:GLN.25-.;2PNO_E:VAL.26-.;2PNO_E:ILE.27-.;2PNO_E:SER.28-.;2PNO_E:ARG.30-.;2PNO_E:ARG.31-.;2PNO_E:VAL.35-.;2PNO_E:SER.36-.;2PNO_E:PRO.37-.;2PNO_E:PRO.38-.;2PNO_E:LEU.39-.;2PNO_E:THR.40-.;2PNO_E:PHE.46-.;2PNO_E:VAL.49-.;2PNO_E:TYR.50-.;2PNO_E:ARG.51-.;2PNO_E:GLN.53-.;2PNO_E:VAL.54-.;2PNO_E:SER.57-.;2PNO_KA:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False JA . 2.0 20.0 20.0 0.0 False 62.47;62.9;64.49;65.37;64.36;61.7;60.71;60.67;61.81;61.41;61.37;58.48;57.44;63.56;69.96;56.12;57.05;58.77;58.48;59.29 62.470001220703125;62.900001525878906;64.48999786376953;65.37000274658203;64.36000061035156;61.70000076293945;60.709999084472656;60.66999816894531;61.80999755859375;61.40999984741211;61.369998931884766;58.480003356933594;57.44000244140625;63.560001373291016;69.95999908447266;56.119998931884766;57.04999923706055;58.77000045776367;58.480003356933594;59.290000915527344 59.29999923706055;60.29999923706055;62.43000030517578;63.560001373291016;64.91999816894531;60.959999084472656;62.32500076293945;62.32500076293945;61.349998474121094;63.63999938964844;64.99499893188477;65.31999969482422;66.26000213623047;66.84500122070312;68.22999572753906;64.52999877929688;66.0;64.28999710083008;60.849998474121094;64.42499923706055 False 20.0 20.0 0.0 0.7194082736968994 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_JA 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__2__1.D_1.E__1.JA 2pno 2 artifact 26 13 1.D;1.E D;E 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.E D;E 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.JA D 2 2pno__2__1.JA 1 JA GSH SMALLMOLECULE cofactor 11 26.7209;-47.231750000000005;-17.82345 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 1.D_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_59_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.E_27_type:hydrophobic_contacts;1.E_26_type:hydrophobic_contacts;1.E_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D;1.E D;E 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.E D;E 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D_59_57;1.D_97_95;1.D_51_49;1.D_58_56;1.D_55_53;1.D_104_102;1.E_26_24;1.E_30_28;1.E_27_25 1.D_51_49;1.D_52_50;1.D_54_52;1.D_55_53;1.D_58_56;1.D_59_57;1.D_90_88;1.D_93_91;1.D_97_95;1.D_104_102;1.D_105_103;1.D_108_106;1.E_22_20;1.E_23_21;1.E_24_22;1.E_26_24;1.E_27_25;1.E_30_28;1.E_37_35;1.E_38_36;1.E_39_37;1.E_40_38;1.E_46_44;1.E_50_48;1.E_53_51;1.E_54_52 15.0 3.05 18.0 1.41 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['62.66', '48.64'] ['51.64', '21.03'] ['6.78', '0.20'] ['1.63', '4.51'] ['39.94', '-138.90'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.47', '9.33'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '34', '34'] ['113.38', '124.09', '111.28', '114.19'] ['3.41', '2.27', '1.43', '1.12'] ['0.02', '0.01', '0.69', '1.33'] ['2.47', '-2.54', '-2.16', '-3.94'] ['121.80', '118.32', '108.21', '109.76'] Pass GSH -1219139 243 2PNO__NA__GSH 0.943 0.22 61.31 1.0 20.0 1.0 E 205.0 2.0 . True 0.244;0.29;0.229;0.241;0.26;0.173;0.239;0.222;0.266;0.229;0.363;0.246;0.221;0.248;0.27;0.297;0.275;0.297;0.25;0.329;0.199;0.205;0.26;0.221;0.182;0.194;0.171;0.195;0.216;0.163;0.245;0.112;0.258;0.229;0.425;0.24;0.282;0.272;0.265;0.211;0.186;0.163;0.238;0.306;0.259 -0.109;0.137;-0.196;-0.08;-0.1;-0.41;-0.031;-0.258;0.546;0.475;0.934;-0.033;-0.408;-0.015;0.189;0.743;0.018;0.256;-0.156;0.737;-0.414;-0.113;0.097;-0.378;-0.226;-0.647;-0.683;-0.499;-0.415;-0.425;-0.219;-1.269;0.063;0.268;2.065;0.224;0.124;0.612;0.008;-0.358;-0.685;-0.759;-0.115;1.076;nan 0.868;0.884;0.961;0.915;0.937;0.983;0.969;0.98;0.978;0.97;0.903;0.977;0.974;0.964;0.957;0.963;0.911;0.952;0.935;0.878;0.951;0.971;0.926;0.964;0.946;0.952;0.951;0.938;0.962;0.931;0.892;0.943;0.925;0.906;0.871;0.881;0.853;0.903;0.939;0.92;0.949;0.976;0.962;0.937;0.96 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.8;71.57;70.7;70.62;71.71;72.47;72.72;73.66;73.67;69.57;68.66;67.4;67.42;68.48;69.22;70.11;74.15;74.87;75.1;76.16;65.77;63.87;62.64;62.6;63.62;62.66;63.5;61.11;59.69;59.62;59.64;58.84;56.49;53.69;54.87;53.74;55.79;55.77;55.83;59.25;58.88;58.28;58.44;59.29;60.18;60.62;63.03;65.07;66.34;64.77;57.64;57.05;56.32;56.15;56.92;55.44;54.4;54.3;54.74;53.41;52.79;53.18;54.63;53.63;53.97;53.97;54.03;54.02;53.78;53.54;53.7;54.26;54.84;55.63;55.9;54.21;53.92;54.27;53.17;56.24;56.39;56.55;57.05;55.74;55.69;58.31;58.71;58.32;59.26;59.01;60.81;62.38;61.97;63.8;57.76;57.49;57.24;57.45;57.7;58.05;58.4;58.58;58.24;57.68;57.73;57.79;63.01;62.79;63.23;63.55;62.2;60.97;60.67;60.4;60.1;58.3;60.53;67.43;67.26;67.67;67.83;66.76;64.99;63.13;64.51;63.01;64.5;63.99;64.42;73.34;73.43;73.87;73.98;72.85;72.51;72.5;73.14;72.69;73.12;72.48;70.82;79.01;79.19;79.39;79.68;79.1;77.65;76.64;76.39;76.7;76.3;75.32;72.66;71.63;71.06;73.78;70.34;75.94;75.74;75.36;75.34;76.12;75.37;76.44;72.77;72.27;72.19;72.78;73.16;71.87;71.18;70.55;71.19;73.39;74.0;73.06;72.84;75.63;77.98;80.19;80.2;81.68;81.46;81.59;81.06;54.07;53.84;54.29;54.29;52.68;53.1;53.48;52.9;54.62;55.03;56.18;57.05;57.21;55.97;57.76;58.58;58.76;58.92;59.39;60.29;58.88;60.9;59.33;60.89;61.45;62.7;58.74;58.88;59.53;59.87;58.89;58.64;57.94;59.78;58.63;60.64;59.42;60.28;61.58;61.84;62.38;61.88;63.91;62.19;62.8;63.27;63.72;62.57;61.42;60.54;60.59;63.59;64.0;64.41;64.87;63.9;64.1;65.4;65.81;65.66;64.8;65.07;65.5;65.76;64.56;63.94;64.45;66.17;67.06;68.07;68.41;66.74;66.69;66.09;67.1;69.02;70.15;70.64;71.04;70.16;72.9;73.32;73.89;74.78;74.93;73.52;72.7;73.36;73.48;71.89;73.7;69.8;75.49;76.1;76.44;76.51;75.41;80.42;80.59;81.26;81.19;80.46;80.43;79.52;82.33;83.06;83.15;83.06;83.54;85.22;83.25;82.65;81.96;83.57;82.86;83.78;83.9;79.95;78.41;77.24;76.56;77.82;78.71;78.88;76.7;76.43;76.08;76.09;76.54;75.25;75.71;71.81;75.72;75.38;75.37;75.29;75.27;76.16;74.85;73.85;72.6;72.3;72.32;72.18;70.77;68.75;68.96;67.58;67.67;68.7;61.14;59.61;59.63;59.8;58.34;55.49;53.78;52.96;55.29;54.0;55.66;54.23;59.24;59.03;58.45;58.35;59.29;58.73;59.8;63.64;65.45;66.98;66.58;55.5;54.71;54.25;54.45;54.49;55.43;55.9;55.51;55.56;53.93;53.86;53.97;53.96;53.17;52.74;52.86;56.87;57.25;57.72;58.13;57.31;57.57;72.85;71.86;71.91;71.51;70.64;70.61;71.0;70.17;67.51;64.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;13;12;10;8;7;35 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;10 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_E:GLU.47-.;2PNO_E:ARG.48-.;2PNO_E:VAL.49-.;2PNO_E:TYR.50-.;2PNO_E:ARG.51-.;2PNO_E:ALA.52-.;2PNO_E:GLN.53-.;2PNO_E:VAL.54-.;2PNO_E:ASN.55-.;2PNO_E:CYS.56-.;2PNO_E:GLU.58-.;2PNO_E:TYR.59-.;2PNO_E:ARG.90-.;2PNO_E:TYR.93-.;2PNO_E:TYR.97-.;2PNO_E:ALA.101-.;2PNO_E:ARG.104-.;2PNO_E:LEU.105-.;2PNO_E:LEU.108-.;2PNO_E:TYR.109-.;2PNO_F:GLN.19-.;2PNO_F:ALA.20-.;2PNO_F:TYR.21-.;2PNO_F:PHE.22-.;2PNO_F:SER.23-.;2PNO_F:LEU.24-.;2PNO_F:GLN.25-.;2PNO_F:VAL.26-.;2PNO_F:ILE.27-.;2PNO_F:SER.28-.;2PNO_F:ARG.30-.;2PNO_F:ARG.31-.;2PNO_F:VAL.35-.;2PNO_F:SER.36-.;2PNO_F:PRO.37-.;2PNO_F:PRO.38-.;2PNO_F:LEU.39-.;2PNO_F:THR.40-.;2PNO_F:PHE.46-.;2PNO_F:TYR.50-.;2PNO_F:ARG.51-.;2PNO_F:GLN.53-.;2PNO_F:VAL.54-.;2PNO_F:SER.57-.;2PNO_OA:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False . 2.0 20.0 20.0 0.0 False 62.61;62.92;64.62;65.48;64.72;61.78;60.74;60.88;61.87;61.75;61.33;58.16;57.1;63.44;69.7;55.88;57.1;58.62;58.42;59.11 62.6099967956543;62.92000198364258;64.6199951171875;65.4800033569336;64.7199935913086;61.78000259399414;60.7400016784668;60.880001068115234;61.869998931884766;61.75;61.32999801635742;58.15999984741211;57.099998474121094;63.44000244140625;69.69999694824219;55.880001068115234;57.099998474121094;58.619998931884766;58.42000198364258;59.1099967956543 58.619998931884766;60.619998931884766;61.880001068115234;62.380001068115234;64.55999755859375;61.58000183105469;62.6099967956543;62.96500015258789;61.92500114440918;64.45000457763672;65.06999969482422;65.4800033569336;67.83000183105469;70.44500350952148;70.55000305175781;64.45999908447266;64.7699966430664;63.94000244140625;61.53999900817871;63.89500045776367 False 20.0 20.0 0.0 0.7158064842224121 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_NA 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__2__1.E_1.F__1.NA 2pno 2 artifact 26 14 1.E;1.F E;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.E;1.F E;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.NA E 2 2pno__2__1.NA 1 GSH SMALLMOLECULE cofactor 11 41.08625;-52.2673;-28.740850000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 14 1.E_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.E_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.E_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.E_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_26_type:hydrophobic_contacts;1.F_26_type:hydrophobic_contacts;1.F_27_type:hydrophobic_contacts;1.F_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.E;1.F E;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.E_93_91;1.E_97_95;1.E_51_49;1.E_58_56;1.E_55_53;1.E_104_102;1.F_26_24;1.F_30_28;1.F_27_25 1.E_51_49;1.E_52_50;1.E_54_52;1.E_55_53;1.E_58_56;1.E_59_57;1.E_90_88;1.E_93_91;1.E_97_95;1.E_104_102;1.E_105_103;1.E_108_106;1.F_22_20;1.F_23_21;1.F_24_22;1.F_26_24;1.F_27_25;1.F_30_28;1.F_37_35;1.F_38_36;1.F_39_37;1.F_40_38;1.F_46_44;1.F_50_48;1.F_53_51;1.F_54_52 15.0 3.03 18.0 1.21 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['61.11'] ['51.63'] ['5.22'] ['2.18'] ['41.50'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.76', '8.93'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.04', '0.00', '0.13', '0.03'] ['2.25', '-2.04', '-2.88', '2.26'] ['121.05', '119.46', '110.96', '120.58'] Pass GSH -1219143 247 2PNO__YA__GSH 0.968 0.16 61.43 1.0 20.0 1.0 F 206.0 YA 2.0 . True 0.181;0.211;0.225;0.231;0.144;0.202;0.291;0.29;0.198;0.225;0.266;0.23;0.234;0.31;0.544;0.294;0.226;0.216;0.532;0.379;0.192;0.202;0.195;0.201;0.239;0.177;0.325;0.211;0.186;0.231;0.163;0.238;0.176;0.187;0.278;0.187;0.327;0.257;0.334;0.405;0.332;0.233;0.24;0.24;0.273 -0.587;-0.057;-0.228;-0.29;-0.624;-0.577;0.468;0.349;-0.578;0.226;-0.053;-0.337;-0.151;1.118;3.249;0.761;-0.366;0.022;2.348;1.144;-0.535;-0.558;-0.453;-0.446;0.373;-0.696;0.413;-0.358;-0.685;0.129;-0.759;-0.115;-0.404;-0.018;0.189;-0.581;0.429;0.069;0.784;1.748;0.468;-0.305;-0.244;-0.089;nan 0.948;0.977;0.932;0.965;0.961;0.968;0.919;0.963;0.941;0.958;0.919;0.929;0.945;0.927;0.873;0.842;0.896;0.897;0.95;0.967;0.95;0.92;0.972;0.959;0.952;0.892;0.894;0.92;0.949;0.98;0.976;0.962;0.953;0.941;0.915;0.967;0.952;0.966;0.952;0.962;0.889;0.92;0.927;0.949;0.916 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.83;54.08;54.47;54.35;54.13;54.41;53.65;53.09;51.31;55.59;56.54;57.06;57.04;56.81;57.56;58.39;58.73;59.05;59.07;60.28;59.91;62.67;60.69;62.9;61.92;62.18;58.92;58.88;59.32;59.35;58.66;58.4;58.4;57.79;58.73;57.97;57.69;60.14;61.41;62.02;62.33;60.9;62.85;62.48;62.83;63.3;63.92;62.8;62.02;59.03;61.3;63.56;64.09;64.47;64.72;64.38;66.05;67.78;68.06;68.39;64.82;65.26;65.69;65.92;65.97;64.76;65.63;66.31;67.26;68.06;68.26;67.34;66.54;66.53;65.58;68.92;70.04;70.59;71.1;70.12;72.09;73.28;73.97;74.86;75.02;73.81;73.45;74.47;75.13;74.13;74.36;73.38;75.67;76.25;76.47;76.52;75.66;80.5;80.61;81.12;80.98;80.65;80.37;78.76;82.09;83.07;83.17;83.25;83.62;85.52;83.34;82.84;82.12;83.56;83.56;84.92;84.39;80.14;78.53;77.32;76.9;78.04;79.37;79.31;76.75;76.56;76.21;76.18;76.54;76.75;77.11;77.35;75.83;75.46;75.41;75.29;75.71;76.56;75.18;73.68;72.48;72.4;72.49;72.06;71.19;69.91;69.81;69.19;69.76;69.92;66.04;64.08;62.72;62.67;63.92;64.02;63.53;60.91;59.55;59.74;59.7;58.36;55.28;52.39;52.45;53.39;54.19;55.18;56.1;59.46;59.09;58.37;58.29;59.52;59.67;59.21;60.83;62.79;64.22;63.64;55.59;54.73;54.45;54.67;54.77;54.3;53.97;55.24;52.3;54.02;54.09;54.19;54.02;53.53;53.36;53.58;56.61;57.35;58.05;58.51;57.29;56.93;71.57;71.4;70.77;70.68;71.56;72.52;74.87;75.22;75.3;69.81;68.92;67.64;67.52;68.94;69.96;70.42;73.98;74.8;74.47;75.85;61.14;59.61;59.63;59.8;58.34;55.49;53.78;52.96;55.29;54.0;55.66;54.23;59.24;59.03;58.45;58.35;59.29;58.73;59.8;63.64;65.45;66.98;66.58;57.58;57.02;56.43;56.31;57.07;55.5;54.71;54.25;54.45;54.49;55.43;55.9;55.51;55.56;53.93;53.86;53.97;53.96;53.17;52.74;52.86;54.43;55.25;55.98;55.8;55.06;55.14;55.5;53.62;56.32;56.52;56.72;57.39;56.13;57.27;58.1;58.84;58.41;58.96;59.42;61.01;64.18;64.63;66.55;58.21;57.76;57.24;57.54;57.96;58.4;59.09;58.2;59.57;58.54;58.7;57.68;63.17;62.89;63.25;63.81;62.16;61.0;60.09;61.17;60.93;59.76;60.1;67.55;67.23;67.75;67.9;66.25;64.7;63.54;63.68;64.34;63.42;64.99;65.94;73.47;73.58;73.99;73.89;73.21;72.54;72.74;73.55;73.5;74.53;74.07;72.1;79.06;79.33;79.54;79.67;79.51;77.78;76.7;76.51;76.89;76.21;74.49;71.27;71.77;71.47;72.65;70.24;76.07;75.72;75.46;75.35;75.75;74.45;74.99;72.22;72.39;72.33;72.9;73.2;72.18;72.54;72.72;72.69;73.59;74.11;73.05;72.64;75.72;78.09;79.83;79.92;80.83;81.26;80.9;81.14;68.96;72.61;74.78;76.64;77.06;77.27;77.01;75.88;73.26 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;7;12;11;9;7;6;9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_D:GLN.19-.;2PNO_D:ALA.20-.;2PNO_D:TYR.21-.;2PNO_D:PHE.22-.;2PNO_D:SER.23-.;2PNO_D:LEU.24-.;2PNO_D:GLN.25-.;2PNO_D:VAL.26-.;2PNO_D:ILE.27-.;2PNO_D:SER.28-.;2PNO_D:ARG.30-.;2PNO_D:ARG.31-.;2PNO_D:VAL.35-.;2PNO_D:SER.36-.;2PNO_D:PRO.37-.;2PNO_D:PRO.38-.;2PNO_D:LEU.39-.;2PNO_D:THR.40-.;2PNO_D:PHE.46-.;2PNO_D:VAL.49-.;2PNO_D:TYR.50-.;2PNO_D:ARG.51-.;2PNO_D:GLN.53-.;2PNO_D:VAL.54-.;2PNO_D:SER.57-.;2PNO_F:GLU.47-.;2PNO_F:ARG.48-.;2PNO_F:TYR.50-.;2PNO_F:ARG.51-.;2PNO_F:ALA.52-.;2PNO_F:GLN.53-.;2PNO_F:VAL.54-.;2PNO_F:ASN.55-.;2PNO_F:CYS.56-.;2PNO_F:GLU.58-.;2PNO_F:TYR.59-.;2PNO_F:ARG.90-.;2PNO_F:TYR.93-.;2PNO_F:TYR.97-.;2PNO_F:ALA.101-.;2PNO_F:ARG.104-.;2PNO_F:LEU.105-.;2PNO_F:LEU.108-.;2PNO_F:TYR.109-.;2PNO_ZA:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False YA . 2.0 20.0 20.0 0.0 False 62.65;63.15;64.8;65.78;64.64;61.85;60.68;60.96;61.73;61.66;61.36;58.25;56.99;63.7;69.93;56.18;57.38;58.97;58.4;59.51 62.64999771118164;63.14999771118164;64.80000305175781;65.77999877929688;64.63999938964844;61.849998474121094;60.68000030517578;60.96000289916992;61.72999954223633;61.65999984741211;61.36000061035156;58.25;56.9900016784668;63.70000076293945;69.93000030517578;56.18000030517578;57.380001068115234;58.970001220703125;58.400001525878906;59.5099983215332 58.970001220703125;59.79999923706055;62.74999809265137;63.14999771118164;65.58000183105469;61.69499969482422;62.849998474121094;63.70000076293945;62.02000045776367;64.75999450683594;65.94000244140625;66.12500381469727;67.44000244140625;71.2699966430664;69.5999984741211;64.75999450683594;65.58000183105469;64.63999938964844;61.65999984741211;64.72000122070312 False 20.0 20.0 0.0 0.7212774753570557 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_YA 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__2__1.D_1.F__1.YA 2pno 2 artifact 24 13 1.D;1.F D;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.F D;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.YA F 2 2pno__2__1.YA 1 YA GSH SMALLMOLECULE cofactor 11 30.4834;-37.4648;-33.52715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 13 1.F_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.F_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.F_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.F_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_53_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_26_type:hydrophobic_contacts;1.D_27_type:hydrophobic_contacts;1.D_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D;1.F D;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.F D;F 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.F_51_49;1.F_58_56;1.F_55_53;1.F_104_102;1.F_97_95;1.F_93_91;1.D_26_24;1.D_53_51;1.D_30_28;1.D_27_25 1.D_22_20;1.D_23_21;1.D_24_22;1.D_26_24;1.D_27_25;1.D_30_28;1.D_37_35;1.D_38_36;1.D_46_44;1.D_50_48;1.D_53_51;1.D_54_52;1.F_51_49;1.F_52_50;1.F_54_52;1.F_55_53;1.F_58_56;1.F_59_57;1.F_90_88;1.F_93_91;1.F_97_95;1.F_104_102;1.F_105_103;1.F_108_106 15.0 3.09 18.0 1.41 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['70.47', '47.62'] ['51.67', '20.29'] ['0.79', '0.03'] ['0.27', '4.63'] ['32.10', '-137.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.86', '9.12'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '34', '34'] ['113.38', '124.09', '111.28', '114.19'] ['3.41', '2.27', '1.43', '1.12'] ['0.01', '0.00', '1.53', '1.45'] ['2.39', '-2.74', '-2.75', '-4.05'] ['121.53', '117.87', '107.36', '109.64'] ['O32', 'HB22'] ['1.86', '1.83'] ['0.74', '0.60'] ['33', '81'] Pass GSH -1219147 251 2PNO__DB__GSH 0.963 0.181 61.37 1.0 20.0 1.0 G 207.0 DB 2.0 . True 0.194;0.303;0.451;0.196;0.174;0.189;0.166;0.202;0.172;0.21;0.304;0.213;0.198;0.234;0.276;0.277;0.253;0.257;0.263;0.297;0.21;0.181;0.173;0.203;0.159;0.187;0.189;0.172;0.133;0.186;0.145;0.243;0.176;0.414;0.325;0.214;0.23;0.3;0.196;0.171;0.134;0.195;0.195;0.237;0.265 -0.547;0.239;1.787;-0.498;-0.78;-0.261;-0.731;-0.437;-0.447;0.252;0.417;-0.34;-0.59;-0.145;0.245;0.557;-0.156;-0.095;-0.042;0.44;-0.309;-0.336;-0.798;-0.005;-0.954;-0.529;-0.553;-0.813;-0.74;-0.685;-1.009;-0.071;-0.289;1.955;1.07;-0.472;0.17;0.315;-0.49;-0.73;-1.096;-0.453;-0.499;0.352;nan 0.91;0.924;0.974;0.932;0.951;0.976;0.967;0.947;0.97;0.961;0.921;0.947;0.958;0.972;0.975;0.951;0.965;0.969;0.956;0.904;0.928;0.97;0.964;0.941;0.97;0.927;0.973;0.976;0.946;0.927;0.91;0.929;0.908;0.825;0.797;0.883;0.902;0.955;0.968;0.943;0.949;0.976;0.961;0.949;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.66;71.43;70.79;70.65;71.58;72.72;74.64;74.85;74.62;69.76;68.87;67.55;67.52;68.99;70.18;70.45;74.91;75.93;74.44;77.34;65.85;64.06;62.77;62.74;64.18;64.03;64.21;61.06;59.67;59.66;59.44;58.62;56.19;54.31;53.7;55.03;54.14;55.07;55.03;59.41;59.12;58.41;58.33;59.63;60.2;60.12;62.66;65.09;66.91;65.46;57.69;57.04;56.4;56.19;56.77;55.38;54.53;54.46;54.86;54.28;54.13;54.47;55.82;52.27;54.24;54.09;54.04;54.0;53.95;53.2;54.0;54.4;55.36;55.99;56.07;55.71;55.64;55.96;54.33;56.23;56.43;56.6;57.25;56.08;56.98;58.35;58.99;58.37;58.93;59.14;60.05;61.5;63.21;66.03;58.01;57.75;57.41;57.69;58.25;59.3;60.13;60.33;59.81;59.61;59.36;58.21;63.05;62.79;63.26;63.61;62.31;61.91;61.98;61.64;61.11;58.85;61.51;67.59;67.17;67.65;67.92;66.17;64.62;64.61;63.8;63.92;64.88;64.92;65.46;73.38;73.51;73.93;73.91;73.24;73.0;72.64;72.98;71.67;73.01;72.46;72.11;79.12;79.37;79.56;79.82;79.38;77.69;76.72;76.42;76.66;76.53;75.32;72.68;71.85;71.64;73.75;70.28;75.98;75.72;75.39;75.25;76.03;75.04;75.87;73.31;72.42;72.28;72.84;73.09;71.83;70.93;70.86;71.44;73.42;73.99;73.03;72.79;75.7;78.23;80.45;79.91;81.27;80.98;80.72;79.7;54.21;54.28;54.54;54.44;54.32;54.35;54.56;56.43;53.37;55.21;56.31;57.16;57.3;56.56;58.74;58.81;59.47;59.81;58.82;59.14;59.26;59.12;59.64;60.53;59.39;60.26;61.51;61.95;62.43;61.25;62.97;62.42;62.89;63.3;63.85;63.04;62.62;61.14;62.39;63.45;64.01;64.39;64.69;63.78;65.02;67.36;69.21;67.23;64.74;65.1;65.58;65.83;64.91;64.23;64.87;66.3;67.14;68.06;68.39;67.0;67.0;67.16;66.91;68.95;70.13;70.68;70.96;69.94;71.71;73.56;74.13;74.78;74.85;73.91;73.04;73.35;73.86;72.81;74.0;72.01;75.55;76.42;76.6;76.64;76.7;79.29;84.49;89.09;91.34;92.77;91.99;80.44;80.56;81.19;81.08;80.33;79.75;79.92;82.31;83.12;83.23;83.22;83.53;84.53;83.4;82.82;82.05;83.7;83.42;84.91;84.21;80.03;78.45;77.35;76.71;77.95;79.47;79.29;76.75;76.46;76.08;76.01;76.32;75.86;75.48;75.44;75.33;75.54;75.74;74.92;73.71;72.38;72.11;72.21;71.65;70.96;69.57;70.08;69.51;68.81;69.83;65.8;63.95;62.71;62.62;64.18;63.27;64.42;61.12;59.74;59.78;59.61;58.68;56.51;54.82;52.76;54.08;53.25;54.97;55.58;59.46;59.16;58.58;58.48;59.63;60.3;60.84;63.86;66.75;67.69;67.22;55.42;54.53;54.27;54.51;54.55;54.22;55.13;55.54;54.54;53.97;54.19;54.29;54.24;54.13;54.04;54.16;56.89;57.41;57.99;58.26;57.43;56.86;55.48;56.18;56.66;56.93;57.3;58.53;59.67;59.56;58.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;8;13;12;10;8;7;35 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;11;7;6;7;7;5;7;11;7;12;11;9;7;6;9 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;11;7;6;7;7;5;7;11;7;12;11;9;7;6;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_G:GLU.47-.;2PNO_G:ARG.48-.;2PNO_G:VAL.49-.;2PNO_G:TYR.50-.;2PNO_G:ARG.51-.;2PNO_G:ALA.52-.;2PNO_G:GLN.53-.;2PNO_G:VAL.54-.;2PNO_G:ASN.55-.;2PNO_G:CYS.56-.;2PNO_G:GLU.58-.;2PNO_G:TYR.59-.;2PNO_G:ARG.90-.;2PNO_G:TYR.93-.;2PNO_G:TYR.97-.;2PNO_G:ALA.101-.;2PNO_G:ARG.104-.;2PNO_G:LEU.105-.;2PNO_G:LEU.108-.;2PNO_G:TYR.109-.;2PNO_H:GLN.19-.;2PNO_H:ALA.20-.;2PNO_H:PHE.22-.;2PNO_H:SER.23-.;2PNO_H:LEU.24-.;2PNO_H:GLN.25-.;2PNO_H:VAL.26-.;2PNO_H:ILE.27-.;2PNO_H:SER.28-.;2PNO_H:ARG.30-.;2PNO_H:ARG.31-.;2PNO_H:VAL.35-.;2PNO_H:SER.36-.;2PNO_H:PRO.37-.;2PNO_H:PRO.38-.;2PNO_H:LEU.39-.;2PNO_H:THR.40-.;2PNO_H:PHE.46-.;2PNO_H:VAL.49-.;2PNO_H:TYR.50-.;2PNO_H:ARG.51-.;2PNO_H:GLN.53-.;2PNO_H:VAL.54-.;2PNO_H:SER.57-.;2PNO_EB:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False DB . 2.0 20.0 20.0 0.0 False 62.81;63.01;64.63;65.6;64.45;61.68;60.7;60.99;62.06;61.62;61.27;58.12;57.06;63.61;69.85;56.02;57.19;58.82;58.55;59.27 62.80999755859375;63.0099983215332;64.62999725341797;65.5999984741211;64.45000457763672;61.68000030517578;60.70000076293945;60.9900016784668;62.060001373291016;61.619998931884766;61.27000045776367;58.119998931884766;57.060001373291016;63.6099967956543;69.85000610351562;56.02000045776367;57.189998626708984;58.81999969482422;58.54999923706055;59.27000045776367 59.6099967956543;60.12999725341797;62.90999794006348;63.209999084472656;65.08999633789062;61.25;62.40500068664551;62.42500114440918;61.27000045776367;64.07499885559082;64.62999725341797;65.27499771118164;65.81499862670898;67.13999938964844;68.38999938964844;64.75500106811523;65.52999877929688;64.53000259399414;61.5099983215332;64.75500106811523 False 20.0 20.0 0.0 0.7189233303070068 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_DB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__3__1.G_1.H__1.DB 2pno 3 artifact 26 13 1.G;1.H G;H 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.G;1.H G;H 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.DB G 2 2pno__3__1.DB 1 DB GSH SMALLMOLECULE cofactor 11 -4.568350000000001;-121.26984999999998;18.4728 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 1.G_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.G_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.G_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.G_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.G_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.H_26_type:hydrophobic_contacts;1.H_26_type:hydrophobic_contacts;1.H_27_type:hydrophobic_contacts;1.H_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.G;1.H G;H 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.G_93_91;1.G_97_95;1.G_51_49;1.G_58_56;1.G_55_53;1.G_104_102;1.H_26_24;1.H_30_28;1.H_27_25 1.G_51_49;1.G_52_50;1.G_54_52;1.G_55_53;1.G_58_56;1.G_59_57;1.G_90_88;1.G_93_91;1.G_97_95;1.G_104_102;1.G_105_103;1.G_108_106;1.H_22_20;1.H_23_21;1.H_24_22;1.H_26_24;1.H_27_25;1.H_30_28;1.H_37_35;1.H_38_36;1.H_39_37;1.H_40_38;1.H_46_44;1.H_50_48;1.H_53_51;1.H_54_52 15.0 3.03 18.0 1.33 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['60.30', '50.13'] ['51.63', '22.21'] ['4.41', '0.37'] ['2.18', '4.15'] ['42.31', '-141.36'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.89', '8.78'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.08', '0.02', '1.08', '0.49', '0.19'] ['2.36', '-2.21', '-2.44', '-3.20', '2.30'] ['121.44', '119.08', '107.81', '110.60', '120.74'] Pass GSH -1219152 256 2PNO__JB__GSH 0.937 0.226 61.47 1.0 20.0 1.0 H 208.0 JB 2.0 . True 0.197;0.31;0.196;0.171;0.134;0.144;0.195;0.195;0.193;0.176;0.188;0.182;0.199;0.331;0.3;0.3;0.392;0.484;0.257;0.259;0.253;0.139;0.295;0.132;0.173;0.194;0.298;0.308;0.411;0.595;0.526;0.466;0.563;0.219;0.289;0.256;0.607;0.298;0.246;0.212;0.215;0.22 -0.521;0.295;-0.49;-0.73;-1.096;-0.68;-0.453;-0.499;-0.225;-0.147;-0.599;-0.628;-0.582;0.756;0.468;0.771;0.942;1.895;-0.095;0.087;0.104;-0.727;0.271;-0.75;-0.831;-0.462;0.421;0.417;2.177;2.546;2.456;2.754;3.438;0.015;0.186;0.444;3.005;0.449;-0.211;-0.29;-0.321;0.173 0.889;0.888;0.968;0.943;0.949;0.971;0.976;0.961;0.955;0.966;0.925;0.952;0.948;0.941;0.945;0.976;0.95;0.955;0.935;0.924;0.929;0.972;0.952;0.967;0.959;0.895;0.943;0.942;0.881;0.961;0.955;0.897;0.913;0.81;0.852;0.901;0.958;0.937;0.923;0.958;0.943;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.61;71.52;70.81;70.56;71.88;73.01;75.32;75.68;74.97;69.77;68.98;67.68;67.61;69.24;70.78;70.55;74.47;76.3;76.0;77.13;65.8;63.95;62.71;62.62;64.18;63.27;64.42;61.12;59.74;59.78;59.61;58.68;56.51;54.82;52.76;54.08;53.25;54.97;55.58;59.46;59.16;58.58;58.48;59.63;60.3;60.84;63.86;66.75;67.69;67.22;57.73;57.16;56.57;56.39;56.82;55.42;54.53;54.27;54.51;54.55;54.22;55.13;55.54;54.54;53.97;54.19;54.29;54.24;54.13;54.04;54.16;54.56;55.37;56.02;56.06;55.62;55.4;56.17;54.51;56.32;56.63;56.7;57.23;56.76;60.48;58.38;59.21;58.57;59.36;59.63;61.98;61.87;63.26;64.81;58.03;57.78;57.31;57.48;58.51;59.4;59.18;59.86;59.35;59.72;60.11;59.5;63.11;63.15;63.51;63.7;63.17;62.96;61.55;61.2;61.28;59.93;61.48;67.72;67.5;67.93;68.0;67.33;66.5;65.79;65.59;64.88;66.07;66.26;67.43;73.41;73.5;74.08;74.06;73.24;73.25;72.7;74.06;73.21;73.99;73.74;72.78;79.04;79.38;79.61;79.78;79.74;77.71;76.77;76.42;76.58;76.89;75.16;72.72;72.18;71.05;71.81;69.8;76.1;75.82;75.53;75.36;75.68;74.96;76.95;73.45;72.45;72.37;72.88;73.1;72.33;71.74;70.65;72.2;73.44;73.97;73.08;72.87;75.72;78.37;80.12;80.0;81.04;80.57;80.78;80.67;53.99;54.05;54.61;54.67;53.57;53.74;54.64;55.16;53.88;55.5;56.41;57.07;57.01;56.62;58.91;58.85;59.45;59.64;58.17;58.08;59.17;58.1;60.13;58.93;59.12;60.22;61.53;62.0;62.29;61.17;62.83;62.5;63.06;63.38;63.86;63.1;62.84;61.74;61.42;63.58;64.18;64.47;64.62;64.38;66.28;68.35;69.57;67.13;64.87;65.18;65.75;65.95;65.23;64.03;65.66;66.55;67.38;68.16;68.25;67.65;67.34;67.42;66.47;69.06;70.25;70.84;71.2;70.4;72.05;73.41;74.12;74.81;74.83;74.21;73.92;74.17;74.43;74.25;75.09;73.83;80.5;80.59;81.08;81.15;80.61;81.02;80.11;82.15;83.09;83.21;83.24;83.72;84.49;83.43;82.93;82.15;83.49;83.29;84.8;84.37;80.22;78.6;77.44;76.95;78.51;79.62;79.63;76.78;76.57;76.02;76.09;77.01;77.82;79.88;76.61;75.68;75.58;75.42;75.31;76.04;77.06;75.71;73.57;72.34;72.27;72.41;71.49;69.99;69.65;68.79;68.86;69.29;69.58;61.04;59.63;59.74;59.75;58.66;56.52;55.86;53.76;56.15;55.04;56.55;56.4;59.4;59.0;58.36;58.35;58.97;59.75;61.35;63.61;65.35;66.54;65.17;55.57;54.67;54.42;54.7;54.62;53.81;53.41;55.17;50.63;54.09;54.22;54.19;54.13;54.49;55.05;54.19;56.88;57.35;57.96;58.47;57.66;57.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;12;7;9;10;8;9;7;12;8;7;8;8;9;8;12;13;12;10;8;7 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;7;6;7;7;8;7;11;12;11;9;7;6 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;7;6;7;7;8;7;11;12;11;9;7;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_H:GLU.47-.;2PNO_H:ARG.48-.;2PNO_H:VAL.49-.;2PNO_H:TYR.50-.;2PNO_H:ARG.51-.;2PNO_H:ALA.52-.;2PNO_H:GLN.53-.;2PNO_H:VAL.54-.;2PNO_H:ASN.55-.;2PNO_H:CYS.56-.;2PNO_H:GLU.58-.;2PNO_H:TYR.59-.;2PNO_H:ARG.90-.;2PNO_H:TYR.93-.;2PNO_H:TYR.97-.;2PNO_H:ALA.101-.;2PNO_H:ARG.104-.;2PNO_H:LEU.105-.;2PNO_H:LEU.108-.;2PNO_H:TYR.109-.;2PNO_I:GLN.19-.;2PNO_I:ALA.20-.;2PNO_I:PHE.22-.;2PNO_I:SER.23-.;2PNO_I:LEU.24-.;2PNO_I:GLN.25-.;2PNO_I:VAL.26-.;2PNO_I:ILE.27-.;2PNO_I:SER.28-.;2PNO_I:ARG.30-.;2PNO_I:VAL.35-.;2PNO_I:SER.36-.;2PNO_I:PRO.37-.;2PNO_I:PRO.38-.;2PNO_I:LEU.39-.;2PNO_I:THR.40-.;2PNO_I:PHE.46-.;2PNO_I:TYR.50-.;2PNO_I:ARG.51-.;2PNO_I:GLN.53-.;2PNO_I:VAL.54-.;2PNO_I:SER.57-. 0.0 0.0 0.0 0.0 0.0 False False JB . 2.0 20.0 20.0 0.0 False 62.79;63.04;64.76;65.68;64.68;61.85;60.93;61.03;62.06;61.59;61.31;58.34;57.37;63.7;69.93;56.3;57.41;58.85;58.61;59.26 62.790000915527344;63.040000915527344;64.75999450683594;65.68000030517578;64.68000030517578;61.849998474121094;60.93000030517578;61.029998779296875;62.060001373291016;61.59000015258789;61.30999755859375;58.34000015258789;57.369998931884766;63.70000076293945;69.93000030517578;56.29999923706055;57.40999984741211;58.849998474121094;58.6099967956543;59.26000213623047 59.5;60.53000068664551;62.03000068664551;63.150001525878906;65.44499588012695;61.30999755859375;62.64500045776367;63.040000915527344;61.849998474121094;64.78499984741211;65.75;66.47000122070312;67.38500213623047;68.25;69.05999755859375;65.40999603271484;66.47000122070312;64.68000030517578;61.30999755859375;64.71999740600586 False 20.0 20.0 0.0 0.6810903549194336 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_JB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__3__1.H_1.I__1.JB 2pno 3 artifact 24 13 1.H;1.I H;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.H;1.I H;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.JB H 2 2pno__3__1.JB 1 JB GSH SMALLMOLECULE cofactor 11 2.7011;-126.06955;34.88590000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 13 1.H_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.H_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.H_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.H_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.H_59_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.H_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.I_27_type:hydrophobic_contacts;1.I_26_type:hydrophobic_contacts;1.I_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.H;1.I H;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.H;1.I H;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.H_59_57;1.H_97_95;1.H_51_49;1.H_58_56;1.H_55_53;1.H_104_102;1.I_26_24;1.I_30_28;1.I_27_25 1.H_51_49;1.H_52_50;1.H_54_52;1.H_55_53;1.H_58_56;1.H_59_57;1.H_90_88;1.H_93_91;1.H_97_95;1.H_104_102;1.H_105_103;1.H_108_106;1.I_23_21;1.I_24_22;1.I_26_24;1.I_27_25;1.I_30_28;1.I_37_35;1.I_38_36;1.I_39_37;1.I_46_44;1.I_50_48;1.I_53_51;1.I_54_52 15.0 3.07 18.0 1.36 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['64.71', '50.46'] ['51.65', '22.49'] ['4.99', '0.04'] ['1.36', '4.03'] ['37.88', '-141.90'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.76', '9.09'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.02', '0.02', '1.23', '0.08'] ['2.35', '-2.13', '-3.86', '2.22'] ['121.38', '119.24', '109.86', '120.47'] ['SG2'] ['2.74'] ['0.60'] ['79'] Pass GSH -1219154 258 2PNO__MB__GSH 0.91 0.321 61.44 1.0 20.0 1.0 I 209.0 MB 2.0 . True 0.175;0.198;0.217;0.147;0.225;0.209;0.19;0.31;0.259;0.325;0.182;0.285;0.208;0.434;0.199;0.249;0.166;0.393;0.196;0.174;0.166;0.202;0.345;0.436;0.461;0.466;0.298;0.246;0.295;0.212;0.215;0.182;0.197;0.279;0.207;0.227;0.347;0.54;0.46;0.539;0.492;0.421;0.35 -0.644;-0.178;-0.413;-0.593;-0.375;-0.318;-0.544;0.435;0.582;0.413;-0.716;0.304;0.047;2.154;-0.184;-0.165;-0.505;1.13;-0.498;-0.78;-0.731;-0.437;1.485;1.574;1.487;1.921;0.449;-0.211;0.725;-0.29;-0.321;-0.341;0.1;0.198;-0.396;-0.361;0.904;2.696;2.26;2.103;1.965;1.343;0.932 0.973;0.947;0.969;0.974;0.972;0.968;0.942;0.973;0.955;0.94;0.933;0.973;0.924;0.905;0.854;0.925;0.937;0.956;0.932;0.951;0.967;0.947;0.908;0.905;0.9;0.974;0.937;0.923;0.982;0.958;0.943;0.971;0.921;0.94;0.948;0.972;0.959;0.947;0.943;0.917;0.947;0.959;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.87;53.98;54.46;54.4;53.55;53.06;52.86;53.64;51.9;55.33;56.15;56.97;57.01;55.67;58.84;58.84;59.4;59.51;58.65;57.87;58.03;58.37;59.13;60.06;59.42;60.27;61.5;61.92;62.21;61.29;62.58;62.43;62.89;63.27;63.65;62.95;62.18;61.17;61.1;63.5;64.11;64.42;64.68;64.15;64.61;65.25;66.27;65.19;64.83;65.2;65.61;65.73;65.15;64.24;64.58;66.32;67.23;68.04;68.28;67.62;67.22;67.16;66.54;69.06;70.2;70.72;71.07;70.38;72.19;73.42;73.99;74.77;74.95;73.84;73.09;73.47;73.9;73.13;74.0;72.81;75.63;76.16;76.43;76.52;75.36;80.27;80.42;81.05;81.03;79.98;80.39;78.97;82.09;82.97;83.18;83.17;83.29;84.26;83.43;82.8;81.96;83.44;83.27;84.85;84.39;80.07;78.56;77.33;76.69;78.25;78.9;79.26;76.72;76.54;76.09;76.07;76.78;76.44;77.55;75.85;75.76;75.46;75.4;75.36;75.59;75.82;75.01;73.58;72.32;72.23;72.41;71.1;70.03;69.55;68.65;67.82;67.97;68.34;61.06;59.67;59.66;59.44;58.62;56.19;54.31;53.7;55.03;54.14;55.07;55.03;59.41;59.12;58.41;58.33;59.63;60.2;60.12;62.66;65.09;66.91;65.46;55.38;54.53;54.46;54.86;54.28;54.13;54.47;55.82;52.27;54.24;54.09;54.04;54.0;53.95;53.2;54.0;56.76;57.3;57.96;58.49;57.34;57.08;71.79;71.46;70.7;70.65;71.78;72.78;73.85;74.32;73.45;69.66;68.89;67.63;67.61;68.75;69.84;70.98;75.79;75.81;74.79;76.35;65.95;64.05;62.69;62.65;64.0;63.98;64.14;61.04;59.63;59.74;59.75;58.66;56.52;55.86;53.76;56.15;55.04;56.55;56.4;59.4;59.0;58.36;58.35;58.97;59.75;61.35;63.61;65.35;66.54;65.17;57.63;57.18;56.62;56.57;56.84;55.57;54.67;54.42;54.7;54.62;53.81;53.41;55.17;50.63;54.09;54.22;54.19;54.13;54.49;55.05;54.19;54.42;55.14;55.89;56.12;55.28;55.07;54.93;54.88;56.27;56.76;56.87;57.33;56.8;60.72;58.24;58.93;58.41;59.15;59.11;60.12;60.01;60.34;63.65;57.88;57.73;57.47;57.76;58.22;59.16;59.12;59.46;58.28;59.47;59.22;59.48;63.19;63.1;63.42;63.6;62.94;62.5;62.07;61.79;61.77;59.94;63.07;67.7;67.45;67.87;68.03;67.1;66.18;65.17;64.66;64.39;64.8;66.22;67.41;73.48;73.7;74.15;74.12;73.58;73.46;74.08;73.94;74.19;73.73;73.14;71.42;79.09;79.36;79.6;79.81;79.24;77.72;76.7;76.56;76.92;76.19;74.51;72.39;72.95;72.32;73.38;70.51;76.17;75.85;75.43;75.34;76.21;75.41;76.13;73.28;72.44;72.42;73.01;73.29;72.16;71.5;72.29;71.38;73.55;74.12;73.22;72.95;75.94;78.78;80.7;80.4;81.58;81.21;81.15;81.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;13;12;10;8;7;10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13 9;5;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 9;5;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_G:GLN.19-.;2PNO_G:ALA.20-.;2PNO_G:PHE.22-.;2PNO_G:SER.23-.;2PNO_G:LEU.24-.;2PNO_G:GLN.25-.;2PNO_G:VAL.26-.;2PNO_G:ILE.27-.;2PNO_G:SER.28-.;2PNO_G:ARG.30-.;2PNO_G:ARG.31-.;2PNO_G:VAL.35-.;2PNO_G:SER.36-.;2PNO_G:PRO.37-.;2PNO_G:PRO.38-.;2PNO_G:LEU.39-.;2PNO_G:THR.40-.;2PNO_G:PHE.46-.;2PNO_G:TYR.50-.;2PNO_G:ARG.51-.;2PNO_G:GLN.53-.;2PNO_G:VAL.54-.;2PNO_G:SER.57-.;2PNO_I:GLU.47-.;2PNO_I:ARG.48-.;2PNO_I:VAL.49-.;2PNO_I:TYR.50-.;2PNO_I:ARG.51-.;2PNO_I:ALA.52-.;2PNO_I:GLN.53-.;2PNO_I:VAL.54-.;2PNO_I:ASN.55-.;2PNO_I:CYS.56-.;2PNO_I:GLU.58-.;2PNO_I:TYR.59-.;2PNO_I:ARG.90-.;2PNO_I:TYR.93-.;2PNO_I:TYR.97-.;2PNO_I:ALA.101-.;2PNO_I:ARG.104-.;2PNO_I:LEU.105-.;2PNO_I:LEU.108-.;2PNO_I:TYR.109-. 0.0 0.0 0.0 0.0 0.0 False False MB . 2.0 20.0 20.0 0.0 False 62.69;62.96;64.67;65.54;64.57;61.75;60.88;61.02;61.92;61.77;61.37;58.36;57.25;63.46;69.78;56.26;57.53;58.97;58.67;59.36 62.689998626708984;62.96000289916992;64.66999816894531;65.54000091552734;64.56999969482422;61.75;60.880001068115234;61.02000045776367;61.92000198364258;61.77000045776367;61.369998931884766;58.36000061035156;57.25;63.46000289916992;69.77999877929688;56.26000213623047;57.529998779296875;58.970001220703125;58.66999816894531;59.36000061035156 59.44000244140625;60.27000045776367;61.92000198364258;63.62999725341797;65.35000610351562;60.880001068115234;62.43000030517578;62.635000228881836;61.625;64.57500076293945;65.66999816894531;66.18000030517578;67.31499862670898;70.94500350952148;71.41999816894531;64.80000305175781;66.19999694824219;64.23999786376953;61.18499946594238;64.56999969482422 False 20.0 20.0 0.0 0.688626766204834 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False False 2PNO_GSH_MB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__3__1.G_1.I__1.MB 2pno 3 artifact 25 12 1.G;1.I G;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.G;1.I G;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.MB I 2 2pno__3__1.MB 1 MB GSH SMALLMOLECULE cofactor 11 9.621300000000002;-111.3208;25.831049999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 1.I_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.I_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.I_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.I_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.I_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.I_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.I_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.G_27_type:hydrophobic_contacts;1.G_26_type:hydrophobic_contacts;1.G_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.I G;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.G;1.I G;I 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.I_51_49;1.I_58_56;1.I_55_53;1.I_104_102;1.I_97_95;1.I_93_91;1.G_26_24;1.G_30_28;1.G_27_25 1.G_23_21;1.G_24_22;1.G_26_24;1.G_27_25;1.G_30_28;1.G_37_35;1.G_38_36;1.G_39_37;1.G_40_38;1.G_46_44;1.G_50_48;1.G_53_51;1.G_54_52;1.I_51_49;1.I_52_50;1.I_54_52;1.I_55_53;1.I_58_56;1.I_59_57;1.I_90_88;1.I_93_91;1.I_97_95;1.I_104_102;1.I_105_103;1.I_108_106 15.0 3.09 18.0 1.35 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['63.18', '49.26'] ['51.64', '21.50'] ['6.52', '0.19'] ['1.63', '4.39'] ['39.42', '-139.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.99', '9.08'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.06', '0.01', '1.27', '0.31'] ['2.46', '-2.32', '-3.89', '2.16'] ['121.76', '118.82', '109.82', '120.23'] ['O32'] ['2.17'] ['0.44'] ['227'] Fail GSH -1219158 262 2PNO__RB__GSH 0.908 0.205 61.5 1.0 20.0 1.0 J 210.0 RB 2.0 . True 0.137;0.265;0.229;0.181;0.176;0.189;0.172;0.228;0.164;0.229;0.399;0.238;0.296;0.418;0.425;0.28;0.437;0.459;0.271;0.256;0.141;0.091;0.189;0.159;0.148;0.268;0.212;0.258;0.188;0.453;0.306;0.425;0.424;0.569;0.198;0.34;0.234;0.414;0.209;0.177;0.172;0.211;0.287 -1.046;-0.061;-0.196;-0.637;-0.764;-0.261;-0.673;-0.204;-0.531;0.475;1.25;-0.108;0.184;1.564;1.629;0.585;1.298;1.676;0.028;0.059;-0.97;-1.173;-0.658;-0.467;-1.05;0.247;-0.347;-0.035;-0.163;1.424;0.263;1.554;2.314;3.498;-0.194;0.633;0.212;1.314;-0.377;-0.756;-0.673;-0.356;0.876 0.953;0.921;0.962;0.956;0.954;0.982;0.96;0.972;0.963;0.936;0.928;0.94;0.892;0.938;0.929;0.918;0.893;0.93;0.945;0.9;0.955;0.973;0.953;0.931;0.955;0.914;0.902;0.961;0.925;0.929;0.918;0.97;0.894;0.868;0.866;0.942;0.915;0.948;0.914;0.901;0.96;0.936;0.942 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.53;71.44;70.76;70.68;71.61;72.67;74.08;74.79;74.38;69.8;68.95;67.56;67.47;68.99;69.59;70.97;74.84;74.34;73.71;74.84;65.83;63.99;62.74;62.65;64.12;63.07;64.43;61.15;59.75;59.57;59.51;59.06;57.24;55.18;53.66;53.93;53.93;55.07;57.47;59.26;59.18;58.43;58.33;60.06;60.44;60.83;64.14;67.95;68.95;68.31;57.65;57.05;56.51;56.33;56.6;55.6;54.79;54.38;54.62;54.75;55.18;55.6;55.78;54.01;53.95;53.99;54.11;54.09;53.86;53.25;54.14;54.6;55.41;56.0;56.14;55.5;55.6;56.53;54.63;56.24;56.72;56.69;57.3;57.13;60.09;58.17;59.16;58.68;59.33;59.31;61.23;62.17;64.88;64.49;58.23;57.98;57.61;58.03;58.68;60.12;60.05;61.3;61.09;60.98;61.37;60.34;63.28;63.2;63.53;63.83;63.39;63.38;62.21;62.36;62.06;60.84;59.86;67.69;67.5;67.92;67.98;67.39;66.12;65.32;65.17;65.88;66.57;67.42;67.35;73.5;73.72;74.04;73.86;73.73;73.2;72.83;74.01;73.52;74.26;73.74;72.94;79.01;79.37;79.61;79.77;79.61;77.81;76.81;76.54;76.7;76.58;75.4;73.3;72.51;71.29;72.34;70.27;76.18;75.98;75.69;75.46;76.25;75.83;76.24;74.41;72.49;72.47;73.01;73.14;72.39;72.32;72.18;72.97;73.67;74.05;73.06;72.9;75.62;77.88;79.66;79.68;81.01;81.17;81.33;81.14;54.25;54.45;54.86;54.94;54.5;55.76;56.61;58.22;54.06;55.51;56.38;57.18;57.02;56.05;59.08;58.99;59.6;59.79;58.5;58.94;60.43;58.99;61.07;60.14;59.72;60.14;61.4;62.04;62.39;61.0;62.54;62.64;63.09;63.39;63.81;63.05;62.28;61.27;61.0;63.58;64.38;64.66;64.64;65.18;66.3;68.17;68.49;68.31;64.88;65.24;65.76;65.96;65.2;64.24;64.92;66.41;67.33;68.17;68.37;67.68;67.54;67.33;66.81;68.99;70.08;70.69;70.95;70.01;71.44;73.44;74.12;74.9;74.9;74.02;74.42;75.62;75.38;74.37;73.98;74.2;75.78;76.39;76.61;76.57;76.21;80.47;80.58;81.09;81.03;80.49;80.73;79.52;82.16;83.24;83.23;83.16;84.26;86.27;83.34;82.88;82.18;83.6;83.27;85.02;84.32;80.25;78.6;77.38;76.87;78.49;79.46;79.52;76.76;76.45;76.08;75.97;76.38;75.46;76.38;75.98;75.8;75.6;75.34;75.25;76.05;77.91;75.54;73.67;72.48;72.31;72.43;71.77;70.65;70.52;69.81;70.18;70.36;70.88;61.06;59.73;59.73;59.52;59.15;57.49;55.47;54.26;56.1;55.1;56.54;56.87;59.49;59.23;58.49;58.57;59.67;61.09;62.17;64.63;66.98;67.54;66.56;55.47;54.65;54.45;54.88;54.17;53.68;55.44;57.41;53.88;54.17;54.16;54.19;54.27;54.13;53.58;54.34;56.78;57.32;58.01;58.55;57.29;57.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;13;12;10;8;7 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_J:GLU.47-.;2PNO_J:ARG.48-.;2PNO_J:VAL.49-.;2PNO_J:TYR.50-.;2PNO_J:ARG.51-.;2PNO_J:ALA.52-.;2PNO_J:GLN.53-.;2PNO_J:VAL.54-.;2PNO_J:ASN.55-.;2PNO_J:CYS.56-.;2PNO_J:GLU.58-.;2PNO_J:TYR.59-.;2PNO_J:ARG.90-.;2PNO_J:TYR.93-.;2PNO_J:TYR.97-.;2PNO_J:ALA.101-.;2PNO_J:ARG.104-.;2PNO_J:LEU.105-.;2PNO_J:LEU.108-.;2PNO_J:TYR.109-.;2PNO_K:GLN.19-.;2PNO_K:ALA.20-.;2PNO_K:PHE.22-.;2PNO_K:SER.23-.;2PNO_K:LEU.24-.;2PNO_K:GLN.25-.;2PNO_K:VAL.26-.;2PNO_K:ILE.27-.;2PNO_K:SER.28-.;2PNO_K:ARG.30-.;2PNO_K:ARG.31-.;2PNO_K:VAL.35-.;2PNO_K:SER.36-.;2PNO_K:PRO.37-.;2PNO_K:PRO.38-.;2PNO_K:LEU.39-.;2PNO_K:THR.40-.;2PNO_K:PHE.46-.;2PNO_K:TYR.50-.;2PNO_K:ARG.51-.;2PNO_K:GLN.53-.;2PNO_K:VAL.54-.;2PNO_K:SER.57-. 0.0 0.0 0.0 0.0 0.0 False False RB . 2.0 20.0 20.0 0.0 False 63.07;63.12;64.66;65.52;64.62;61.9;60.78;61.07;61.85;61.69;61.32;58.35;57.35;63.68;70.08;56.41;57.53;59.0;58.74;59.34 63.06999969482422;63.119998931884766;64.65999603271484;65.5199966430664;64.6199951171875;61.900001525878906;60.78000259399414;61.06999969482422;61.849998474121094;61.689998626708984;61.31999969482422;58.349998474121094;57.349998474121094;63.68000030517578;70.08000183105469;56.40999984741211;57.529998779296875;59.0;58.7400016784668;59.34000015258789 59.790000915527344;61.03499984741211;63.06999969482422;64.18999862670898;65.37999725341797;61.369998931884766;62.63999938964844;62.59000015258789;61.795000076293945;64.63999557495117;66.03999710083008;66.69000244140625;67.52000045776367;70.2699966430664;72.18000030517578;65.41999816894531;67.08000564575195;64.8800048828125;61.849998474121094;64.8800048828125 False 20.0 20.0 0.0 0.6936945915222168 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_RB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__4__1.J_1.K__1.RB 2pno 4 artifact 25 12 1.J;1.K J;K 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.J;1.K J;K 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.RB J 2 2pno__4__1.RB 1 RB GSH SMALLMOLECULE cofactor 11 65.1447;-127.36675;-35.833850000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 1.J_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.J_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.J_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.J_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.J_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.J_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.K_27_type:hydrophobic_contacts;1.K_26_type:hydrophobic_contacts;1.K_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.K_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.J;1.K J;K 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.J;1.K J;K 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.J_93_91;1.J_97_95;1.J_51_49;1.J_58_56;1.J_55_53;1.J_104_102;1.K_26_24;1.K_30_28;1.K_27_25 1.J_51_49;1.J_52_50;1.J_54_52;1.J_55_53;1.J_58_56;1.J_59_57;1.J_90_88;1.J_93_91;1.J_97_95;1.J_104_102;1.J_105_103;1.J_108_106;1.K_23_21;1.K_24_22;1.K_26_24;1.K_27_25;1.K_30_28;1.K_37_35;1.K_38_36;1.K_39_37;1.K_40_38;1.K_46_44;1.K_50_48;1.K_53_51;1.K_54_52 15.0 3.11 18.0 1.27 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['66.20', '49.15'] ['51.66', '21.42'] ['3.49', '0.02'] ['0.27', '4.39'] ['36.39', '-139.75'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.04', '9.10'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.14', '0.01', '0.56', '0.13'] ['2.22', '-2.19', '-3.26', '2.10'] ['120.95', '119.11', '110.53', '120.05'] ['HB12', 'O32'] ['1.89', '2.16'] ['0.55', '0.46'] ['108', '186'] Pass GSH -1219160 264 2PNO__UB__GSH 0.923 0.196 61.4 1.0 20.0 1.0 K 211.0 UB 2.0 . True 0.397;0.427;0.336;0.209;0.177;0.19;0.172;0.211;0.231;0.169;0.361;0.24;0.391;0.524;0.4;0.448;0.517;0.527;0.337;0.513;0.178;0.2;0.232;0.147;0.243;0.198;0.18;0.183;0.201;0.15;0.37;0.203;0.27;0.438;0.24;0.325;0.206;0.247;0.193;0.219;0.188;0.214;0.376;0.307 1.232;1.219;0.76;-0.377;-0.756;-0.252;-0.673;-0.356;0.176;-0.229;0.917;-0.089;0.934;2.548;1.396;2.148;1.93;2.272;0.606;2.446;-0.616;-0.159;-0.281;-0.593;-0.217;-0.424;-0.633;-0.713;-0.026;-0.969;0.769;-0.428;0.698;2.194;0.224;0.501;-0.083;-0.15;-0.526;-0.424;-0.52;-0.329;1.81;nan 0.887;0.866;0.955;0.914;0.901;0.952;0.96;0.936;0.933;0.916;0.901;0.945;0.906;0.908;0.876;0.974;0.917;0.952;0.929;0.904;0.966;0.949;0.971;0.953;0.98;0.937;0.949;0.96;0.927;0.944;0.819;0.95;0.905;0.889;0.813;0.895;0.936;0.965;0.963;0.946;0.956;0.974;0.937;0.865 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 71.8;71.55;70.74;70.65;71.88;73.34;75.06;75.68;74.51;69.64;68.82;67.66;67.71;68.35;69.18;70.57;76.17;77.52;77.53;78.0;65.95;64.02;62.7;62.77;63.99;63.87;63.99;61.06;59.73;59.73;59.52;59.15;57.49;55.47;54.26;56.1;55.1;56.54;56.87;59.49;59.23;58.49;58.57;59.67;61.09;62.17;64.63;66.98;67.54;66.56;57.56;57.11;56.45;56.23;57.52;55.47;54.65;54.45;54.88;54.17;53.68;55.44;57.41;53.88;54.17;54.16;54.19;54.27;54.13;53.58;54.34;54.31;55.11;55.93;56.23;54.91;55.26;55.72;55.14;56.42;56.86;56.87;57.42;56.83;61.46;58.31;58.9;58.38;59.08;59.22;60.29;61.87;62.23;64.32;57.83;57.76;57.52;57.92;57.89;58.92;58.62;60.18;58.58;59.42;58.82;58.63;63.15;63.13;63.56;63.77;63.12;62.25;62.32;63.11;63.06;60.86;62.4;67.86;67.68;67.96;68.03;67.92;67.18;65.48;65.82;64.64;66.21;67.19;68.67;73.36;73.59;74.15;74.2;73.39;72.8;72.84;72.72;72.9;73.2;73.28;71.98;79.2;79.53;79.68;79.79;79.87;77.79;76.75;76.44;76.77;76.54;75.75;74.35;73.13;72.38;73.08;71.52;75.97;75.78;75.55;75.44;75.84;75.47;76.01;72.94;72.4;72.33;72.92;73.1;72.05;71.18;71.42;71.49;73.55;74.11;73.25;73.12;75.92;78.53;80.34;80.91;81.71;81.42;80.99;80.28;54.05;54.07;54.37;54.2;54.34;54.23;53.18;53.81;53.04;55.31;56.33;57.0;57.09;55.83;58.83;58.75;59.32;59.61;58.28;57.54;58.15;57.7;58.63;59.92;58.95;60.17;61.47;61.86;62.14;61.48;63.16;62.39;62.78;63.23;63.74;62.34;61.94;60.34;61.96;63.49;63.96;64.36;64.75;63.77;63.94;64.17;65.3;64.64;64.86;65.07;65.4;65.52;64.94;64.1;64.5;66.14;67.15;68.07;68.43;66.9;66.9;65.8;67.29;68.98;70.15;70.67;70.91;70.35;72.57;73.52;73.98;74.79;74.91;73.45;72.75;73.02;73.68;73.03;74.04;72.37;75.73;76.52;76.58;76.53;76.76;80.82;89.26;97.25;101.78;103.84;103.31;80.37;80.46;81.12;81.05;80.19;79.59;79.29;82.24;83.05;83.18;83.1;83.73;84.73;83.29;82.69;82.01;83.58;82.84;83.98;83.98;80.15;78.54;77.46;76.76;78.12;79.36;79.39;76.87;76.61;76.11;76.09;76.99;76.95;77.3;76.12;75.74;75.43;75.39;75.46;75.55;76.46;74.71;73.59;72.37;72.17;72.23;71.44;69.9;68.42;68.44;67.64;68.25;68.77;61.07;59.62;59.59;59.44;58.78;56.65;55.32;54.23;55.32;54.17;54.84;55.16;59.38;59.04;58.23;58.29;59.36;60.01;60.25;62.99;65.65;66.98;65.11;55.49;54.52;54.31;54.79;53.9;54.02;54.69;56.37;53.17;54.13;54.19;54.05;53.88;54.25;55.18;54.67;56.69;57.32;58.09;58.58;56.96;56.26;81.2;83.29;84.76;84.96;84.57;84.56;82.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;10;6;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;13;12;10;8;7;35 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;12;11;9;7;6;7 9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9;5;11;6;8;9;7;8;6;11;11;7;6;7;7;8;7;11;12;11;9;7;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_K:GLU.47-.;2PNO_K:ARG.48-.;2PNO_K:VAL.49-.;2PNO_K:TYR.50-.;2PNO_K:ARG.51-.;2PNO_K:ALA.52-.;2PNO_K:GLN.53-.;2PNO_K:VAL.54-.;2PNO_K:ASN.55-.;2PNO_K:CYS.56-.;2PNO_K:GLU.58-.;2PNO_K:TYR.59-.;2PNO_K:ARG.90-.;2PNO_K:TYR.93-.;2PNO_K:TYR.97-.;2PNO_K:ALA.101-.;2PNO_K:ARG.104-.;2PNO_K:LEU.105-.;2PNO_K:LEU.108-.;2PNO_K:TYR.109-.;2PNO_L:GLN.19-.;2PNO_L:ALA.20-.;2PNO_L:PHE.22-.;2PNO_L:SER.23-.;2PNO_L:LEU.24-.;2PNO_L:GLN.25-.;2PNO_L:VAL.26-.;2PNO_L:ILE.27-.;2PNO_L:SER.28-.;2PNO_L:ARG.30-.;2PNO_L:ARG.31-.;2PNO_L:VAL.35-.;2PNO_L:SER.36-.;2PNO_L:PRO.37-.;2PNO_L:PRO.38-.;2PNO_L:LEU.39-.;2PNO_L:THR.40-.;2PNO_L:PHE.46-.;2PNO_L:TYR.50-.;2PNO_L:ARG.51-.;2PNO_L:GLN.53-.;2PNO_L:VAL.54-.;2PNO_L:SER.57-.;2PNO_VB:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False UB . 2.0 20.0 20.0 0.0 False 62.71;62.88;64.65;65.56;64.7;61.67;60.8;60.97;61.9;61.65;61.31;58.37;57.44;63.6;70.26;56.08;57.16;58.72;58.47;59.18 62.709999084472656;62.880001068115234;64.6500015258789;65.55999755859375;64.69999694824219;61.66999816894531;60.79999923706055;60.970001220703125;61.900001525878906;61.64999771118164;61.30999755859375;58.369998931884766;57.44000244140625;63.599998474121094;70.25999450683594;56.08000183105469;57.15999984741211;58.720001220703125;58.470001220703125;59.18000030517578 59.20000076293945;60.290000915527344;62.02000045776367;63.849998474121094;64.75500106811523;60.885000228881836;62.34000015258789;62.880001068115234;62.13999938964844;64.56999969482422;65.80000305175781;66.9000015258789;68.02999877929688;69.61999893188477;71.45499801635742;65.44000244140625;66.9800033569336;64.67499923706055;61.76999855041504;64.67499923706055 False 20.0 20.0 0.0 0.7006669044494629 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_UB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__4__1.K_1.L__1.UB 2pno 4 artifact 25 13 1.K;1.L K;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.K;1.L K;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.UB K 2 2pno__4__1.UB 1 UB GSH SMALLMOLECULE cofactor 11 58.60480000000001;-112.12564999999998;-27.109249999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 13 1.K_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.K_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.K_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.K_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.K_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.K_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.K_59_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.K_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.L_26_type:hydrophobic_contacts;1.L_26_type:hydrophobic_contacts;1.L_27_type:hydrophobic_contacts;1.L_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.L_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.K;1.L K;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.K;1.L K;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.K_59_57;1.K_97_95;1.K_51_49;1.K_58_56;1.K_55_53;1.K_104_102;1.L_26_24;1.L_30_28;1.L_27_25 1.K_51_49;1.K_52_50;1.K_54_52;1.K_55_53;1.K_58_56;1.K_59_57;1.K_90_88;1.K_93_91;1.K_97_95;1.K_104_102;1.K_105_103;1.K_108_106;1.L_23_21;1.L_24_22;1.L_26_24;1.L_27_25;1.L_30_28;1.L_37_35;1.L_38_36;1.L_39_37;1.L_40_38;1.L_46_44;1.L_50_48;1.L_53_51;1.L_54_52 15.0 3.06 18.0 1.44 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['65.03', '50.09'] ['51.66', '22.17'] ['4.67', '0.30'] ['1.36', '4.15'] ['37.56', '-141.29'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.81', '9.03'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.01', '0.01', '0.70', '1.94', '0.01'] ['2.26', '-2.26', '-2.17', '-4.49', '2.06'] ['121.10', '118.96', '108.20', '109.15', '119.91'] Pass GSH -1219163 267 2PNO__XB__GSH 0.958 0.206 61.35 1.0 20.0 1.0 L 212.0 XB 2.0 . True 0.167;0.123;0.169;0.219;0.226;0.184;0.216;0.178;0.193;0.202;0.235;0.123;0.214;0.179;0.375;0.271;0.225;0.264;0.285;0.181;0.176;0.172;0.228;0.333;0.226;0.256;0.22;0.193;0.219;0.168;0.188;0.214;0.24;0.245;0.263;0.262;0.198;0.229;0.221;0.283;0.268;0.387;0.285;0.276;0.223 -0.721;-0.875;-0.748;-0.395;0.236;-0.734;-0.251;-0.651;-0.623;-0.016;-0.298;-1.182;-0.329;-0.257;1.567;0.532;-0.375;0.528;0.183;-0.637;-0.764;-0.673;-0.204;1.359;-0.266;-0.132;-0.276;-0.526;-0.424;-0.457;-0.52;-0.329;0.271;0.663;0.058;0.115;-0.59;-0.191;-0.266;0.613;-0.037;1.045;0.151;0.245;nan 0.979;0.974;0.955;0.958;0.969;0.964;0.852;0.948;0.97;0.942;0.92;0.93;0.949;0.906;0.883;0.906;0.937;0.921;0.928;0.956;0.954;0.96;0.972;0.962;0.937;0.92;0.977;0.963;0.946;0.946;0.956;0.974;0.971;0.978;0.936;0.944;0.936;0.956;0.957;0.968;0.914;0.969;0.968;0.926;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 54.15;54.11;54.4;54.19;53.5;53.43;54.62;56.32;53.8;55.22;56.46;57.16;57.18;56.96;57.78;58.43;58.8;59.12;58.73;59.01;58.66;59.25;58.96;59.55;59.83;60.35;58.77;58.78;59.39;59.64;58.67;58.79;58.72;58.84;58.62;59.7;58.73;60.17;61.43;61.83;62.34;61.5;63.5;62.29;62.86;63.21;63.52;63.04;62.75;60.86;62.68;63.58;64.14;64.43;64.7;64.04;64.63;66.09;66.63;65.97;64.79;65.11;65.58;65.67;64.97;64.26;64.69;66.41;67.25;67.99;68.21;67.26;66.87;67.39;66.22;68.98;70.14;70.68;70.94;70.14;71.21;73.48;74.06;74.75;74.9;74.14;73.03;72.7;73.46;72.07;72.83;71.18;75.47;76.1;76.43;76.41;75.05;80.39;80.52;81.19;81.06;79.84;79.37;79.83;82.25;82.99;83.18;83.18;83.43;85.89;83.41;82.72;81.92;83.52;83.13;84.76;84.23;79.91;78.39;77.3;76.71;77.62;78.79;79.19;76.68;76.27;75.99;75.97;75.86;74.19;75.69;71.8;75.7;75.32;75.43;75.43;75.07;75.87;74.24;73.68;72.35;72.07;72.15;71.16;69.81;68.16;68.44;66.97;67.59;67.63;61.15;59.75;59.57;59.51;59.06;57.24;55.18;53.66;53.93;53.93;55.07;57.47;59.26;59.18;58.43;58.33;60.06;60.44;60.83;64.14;67.95;68.95;68.31;55.6;54.79;54.38;54.62;54.75;55.18;55.6;55.78;54.01;53.95;53.99;54.11;54.09;53.86;53.25;54.14;56.82;57.42;57.95;58.26;57.28;56.78;71.63;71.29;70.54;70.39;71.44;72.65;73.49;73.2;73.67;69.66;68.59;67.48;67.61;67.68;68.27;69.77;73.61;75.89;77.07;76.89;65.73;63.76;62.63;62.69;63.2;63.87;63.28;61.07;59.62;59.59;59.44;58.78;56.65;55.32;54.23;55.32;54.17;54.84;55.16;59.38;59.04;58.23;58.29;59.36;60.01;60.25;62.99;65.65;66.98;65.11;57.36;56.93;56.45;56.36;56.64;55.49;54.52;54.31;54.79;53.9;54.02;54.69;56.37;53.17;54.13;54.19;54.05;53.88;54.25;55.18;54.67;54.3;55.07;55.81;56.05;55.05;54.67;56.79;53.73;56.25;56.58;56.61;57.21;56.32;57.52;58.45;59.04;58.4;59.22;59.76;60.59;61.11;62.32;64.92;57.89;57.74;57.43;57.67;58.05;58.91;59.31;60.28;59.48;59.78;59.25;58.2;63.0;62.92;63.42;63.76;62.42;61.53;61.63;60.97;60.09;57.53;60.81;67.52;67.18;67.52;67.7;66.43;65.03;64.01;64.06;63.44;64.17;64.78;65.3;73.34;73.51;73.86;73.84;73.19;72.6;72.64;73.18;72.02;74.05;72.77;71.81;79.04;79.26;79.51;79.85;79.52;77.7;76.66;76.36;76.59;75.95;74.98;73.61;73.43;72.08;73.82;70.69;76.07;75.77;75.33;75.24;75.98;74.49;75.17;72.23;72.45;72.22;72.74;72.99;71.83;71.19;70.67;72.45;73.45;73.88;73.04;72.81;75.31;78.03;80.14;79.82;80.64;80.32;80.29;80.87;64.66;66.21;66.88;67.42;67.66;68.49;69.98;70.14;68.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;13;12;7;9;10;8;9;7;12;12;8;7;8;8;9;8;12;13;12;10;8;7;10;12;8;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9 9;5;12;11;6;8;9;7;8;6;11;5;7;6;7;7;8;7;11;12;11;9;7;6;9;11;7;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PNO_J:GLN.19-.;2PNO_J:ALA.20-.;2PNO_J:TYR.21-.;2PNO_J:PHE.22-.;2PNO_J:SER.23-.;2PNO_J:LEU.24-.;2PNO_J:GLN.25-.;2PNO_J:VAL.26-.;2PNO_J:ILE.27-.;2PNO_J:SER.28-.;2PNO_J:ARG.30-.;2PNO_J:ARG.31-.;2PNO_J:VAL.35-.;2PNO_J:SER.36-.;2PNO_J:PRO.37-.;2PNO_J:PRO.38-.;2PNO_J:LEU.39-.;2PNO_J:THR.40-.;2PNO_J:PHE.46-.;2PNO_J:TYR.50-.;2PNO_J:ARG.51-.;2PNO_J:GLN.53-.;2PNO_J:VAL.54-.;2PNO_J:SER.57-.;2PNO_L:GLU.47-.;2PNO_L:ARG.48-.;2PNO_L:VAL.49-.;2PNO_L:TYR.50-.;2PNO_L:ARG.51-.;2PNO_L:ALA.52-.;2PNO_L:GLN.53-.;2PNO_L:VAL.54-.;2PNO_L:ASN.55-.;2PNO_L:CYS.56-.;2PNO_L:GLU.58-.;2PNO_L:TYR.59-.;2PNO_L:ARG.90-.;2PNO_L:TYR.93-.;2PNO_L:TYR.97-.;2PNO_L:ALA.101-.;2PNO_L:ARG.104-.;2PNO_L:LEU.105-.;2PNO_L:LEU.108-.;2PNO_L:TYR.109-.;2PNO_YB:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False XB . 2.0 20.0 20.0 0.0 False 62.74;62.94;64.67;65.58;64.71;61.67;60.71;60.99;61.89;61.52;61.1;58.24;57.24;63.46;69.71;56.05;57.26;58.77;58.58;59.13 62.7400016784668;62.94000244140625;64.66999816894531;65.58000183105469;64.70999908447266;61.66999816894531;60.709999084472656;60.9900016784668;61.88999938964844;61.52000045776367;61.099998474121094;58.2400016784668;57.2400016784668;63.46000289916992;69.70999908447266;56.04999923706055;57.26000213623047;58.77000045776367;58.58000183105469;59.12999725341797 59.30999755859375;60.209999084472656;61.82999801635742;62.540000915527344;64.85499572753906;61.26999855041504;62.900001525878906;62.94000244140625;61.59499931335449;64.67999649047852;65.0;65.44000244140625;66.32499694824219;67.65999603271484;68.0999984741211;64.74499893188477;65.93499755859375;64.21499633789062;61.104997634887695;64.66999816894531 False 20.0 20.0 0.0 0.7200462818145752 35.9246838092804 3.3 0.2546 0.2211 10.15 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.96 6.16 14603.0 2.17456896656701 71.40751897035318 67.02999877929688 3.3 3.3 4.3 2PNO True 0.0335 False True 2PNO_GSH_XB 2pno 2007-04-24 trimeric X-RAY DIFFRACTION LYASE 7.5 3.3 2pno__4__1.J_1.L__1.XB 2pno 4 artifact 25 12 1.J;1.L J;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.J;1.L J;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.XB L 2 2pno__4__1.XB 1 XB GSH SMALLMOLECULE cofactor 11 72.50980000000001;-122.04615000000001;-19.65015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 1.L_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.L_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.L_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.L_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.L_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.L_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.L_59_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.L_104_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.J_27_type:hydrophobic_contacts;1.J_26_type:hydrophobic_contacts;1.J_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.J;1.L J;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.J;1.L J;L 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.L_51_49;1.L_58_56;1.L_55_53;1.L_59_57;1.L_104_102;1.L_97_95;1.J_26_24;1.J_30_28;1.J_27_25 1.J_22_20;1.J_23_21;1.J_24_22;1.J_26_24;1.J_27_25;1.J_30_28;1.J_37_35;1.J_38_36;1.J_39_37;1.J_46_44;1.J_50_48;1.J_53_51;1.J_54_52;1.L_51_49;1.L_52_50;1.L_54_52;1.L_55_53;1.L_58_56;1.L_59_57;1.L_90_88;1.L_93_91;1.L_97_95;1.L_104_102;1.L_105_103;1.L_108_106 15.0 3.11 18.0 1.3 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['64.53', '47.50'] ['51.65', '20.21'] ['5.16', '0.17'] ['1.36', '4.39'] ['38.06', '-137.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.89', '9.23'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '34', '303'] ['113.38', '124.09', '111.28', '114.19', '112.74'] ['3.41', '2.27', '1.43', '1.12', '3.47'] ['0.01', '0.01', '0.56', '0.50', '0.28'] ['2.34', '-2.30', '-2.07', '-3.20', '2.33'] ['121.37', '118.86', '108.33', '110.59', '120.83'] ['O11', 'O12'] ['2.49', '2.50'] ['0.46', '0.45'] ['191', '211'] Pass GSH -1220740 13 6F70__C__GSH 0.902 0.14 33.93 1.0 20.0 1.0 A 300.0 C 2.0 . True 0.076;0.086;0.078;0.075;0.082;0.113;0.088;0.083;0.106;0.122;0.072;0.062;0.066;0.058;0.125;0.085;0.067;0.14;0.063;0.141;0.061;0.067;0.1;0.087;0.083;0.08;0.089;0.104;0.118;0.096;0.113;0.109;0.096;0.095;0.087;0.082;0.136;0.084;0.065;0.085;0.099;0.086;0.101;0.096 -0.142;-0.08;-0.105;-0.261;-0.007;0.592;0.213;-0.071;-0.016;1.081;-0.519;-0.522;-0.69;-0.841;0.487;-0.59;-0.418;0.613;-0.542;0.59;-0.522;-0.665;0.42;0.018;0.074;-0.266;0.062;-0.215;0.602;0.214;0.811;0.652;0.214;-0.354;-0.057;0.022;1.419;-0.139;-0.819;-0.379;0.304;-0.087;0.412;0.293 0.981;0.991;0.98;0.984;0.988;0.99;0.985;0.991;0.99;0.99;0.991;0.978;0.959;0.982;0.937;0.953;0.982;0.933;0.981;0.948;0.992;0.983;0.986;0.987;0.982;0.984;0.989;0.955;0.992;0.991;0.986;0.987;0.989;0.976;0.974;0.955;0.958;0.99;0.991;0.964;0.967;0.989;0.983;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.93;10.42;11.14;12.06;13.73;11.24;12.8;12.36;12.99;14.58;15.11;16.83;14.31;12.5;16.48;16.48;15.37;14.84;15.59;17.5;20.2;11.05;12.57;12.8;12.89;12.05;12.88;14.87;17.74;13.26;15.09;14.47;14.47;15.45;15.45;21.28;21.28;21.28;12.61;13.35;14.48;15.92;13.76;15.13;16.02;16.52;16.52;16.52;14.56;14.6;13.83;15.11;16.16;17.54;17.48;17.52;19.39;19.39;21.05;13.48;13.48;15.63;16.16;15.51;16.18;16.17;18.61;18.61;18.61;12.08;13.86;11.54;11.33;12.34;13.66;15.69;16.63;14.81;14.81;16.39;16.39;18.83;18.83;11.0;10.8;12.07;12.13;11.84;11.66;16.83;15.43;18.43;17.9;15.86;13.21;12.96;14.21;14.21;20.19;18.52;22.12;21.47;19.03;10.77;10.31;12.47;12.79;11.36;12.91;12.06;12.37;13.63;13.63;15.5;15.5;14.48;14.48;10.28;11.86;10.75;11.06;11.52;12.13;11.74;11.5;12.88;12.62;13.6;12.33;14.23;13.83;13.83;14.55;14.55;14.08;14.08;13.8;15.15;15.15;16.32;16.32;10.85;11.34;12.38;12.29;12.72;13.84;12.36;13.01;13.61;15.26;16.61;16.61;16.61;14.83;14.83;14.83;13.27;12.95;14.93;15.06;13.37;15.47;13.14;14.46;15.92;15.54;16.05;18.57;18.57;15.77;15.77;15.77;17.35;17.35;17.35;14.65;15.43;17.08;17.72;18.94;19.37;17.58;18.51;22.73;22.73;23.24;16.51;15.7;20.92;24.11;17.99;18.24;20.86;21.6;19.81;18.84;21.59;21.59;21.89;25.03;25.03;25.03;25.92;25.92;25.92;18.62;20.65;23.55;27.81;20.74;23.93;24.14;22.34;24.78;24.89;28.72;28.72;28.72;28.96;28.96;28.96;21.42;27.71;18.42;21.18;26.29;42.68;40.97;50.43;25.7;33.25;31.54;31.54;21.31;20.39;20.21;23.76;21.35;21.91;28.32;33.61;31.31;25.57;24.46;25.62;25.62;26.3;26.3;33.98;33.98;40.33;40.33;37.57;37.57;37.57;16.22;15.11;18.72;15.62;13.66;11.93;12.66;13.05;14.27;14.19;13.47;13.43;19.46;18.13;16.39;16.39;15.2;15.66;17.12;17.02;16.11;16.75;19.05;20.07;19.87;19.47;25.53;30.18;33.72;33.14;20.1;22.86;23.37;23.37;30.63;30.63;39.77;39.77;15.18;14.86;18.71;17.44;15.23;15.18;16.17;14.2;18.58;16.72;18.41;17.92;18.21;17.84;18.28;18.28;19.4;17.04;22.29;20.07;21.5;22.51;19.72;16.34;18.4;23.34;29.85;40.77;67.86;68.92;63.33;58.21;27.01;23.67;28.01;28.01;35.82;35.82;48.93;48.93;81.43;76.0;76.0;69.86;69.86;17.92;15.8;14.23;18.13;20.46;21.5;18.96;24.55;24.55;24.55;15.58;14.54;13.8;13.98;16.08;18.5;27.18;23.68;31.74;18.69;17.44;19.3;19.3;22.2;22.2;38.09;38.09;13.35;12.18;12.61;14.47;13.58;14.31;14.4;16.02;14.61;16.3;17.18;17.18;17.18;17.28;17.28;17.28;11.7;11.59;11.48;13.05;12.63;12.53;13.11;13.9;15.15;15.15;15.04;15.04;15.73;15.73;10.89;10.01;11.6;11.29;12.26;12.36;13.54;12.06;15.45;15.26;14.76;19.13;13.07;12.01;14.71;14.71;16.25;14.47;18.54;18.31;22.96;11.56;10.46;11.88;12.61;12.65;17.7;12.58;20.8;13.87;12.55;15.18;21.23;21.23;15.09;15.09;15.09;24.96;24.96;24.96;10.87;10.24;12.33;12.03;11.54;13.56;12.84;12.29;13.85;13.85;16.27;16.27;15.41;15.41;12.22;11.01;11.29;12.37;11.0;15.36;25.27;27.25;22.96;14.67;13.22;13.19;13.19;18.43;18.43;10.76;11.26;11.49;12.04;11.94;13.32;12.91;13.52;14.32;14.32;15.98;11.0;11.3;12.04;11.67;10.47;12.06;12.21;12.71;13.19;13.56;12.57;12.57;14.47;14.65;14.65;14.65;15.26;15.26;15.26;11.98;11.53;12.1;11.72;10.92;12.87;13.27;14.37;13.84;13.1;15.44;15.44;15.44;15.92;15.92;15.92;10.82;9.92;11.39;11.59;9.8;11.75;11.2;11.19;12.99;11.9;11.76;14.1;14.1;13.44;13.44;13.44;13.43;13.43;13.43;12.12;11.67;12.58;11.7;11.7;13.12;14.26;13.89;14.54;14.0;14.04;14.04;15.75;17.11;17.11;17.11;16.67;16.67;16.67;13.84;17.53;17.5;20.47;19.48;21.83;19.34;25.62;25.36;16.61;21.03;23.37;23.37;26.19;26.19;14.42;15.44;17.44;16.33;18.39;22.29;25.89;23.26;17.31;18.53;22.06;22.06;26.75;31.06;31.06;31.06;27.92;27.92;27.92;17.01;16.42;20.22;22.1;19.94;23.09;19.52;26.05;21.62;29.9;24.58;20.41;19.7;23.93;23.93;23.42;31.26;25.94;35.88;29.5;20.33;23.37;22.14;24.74;24.8;34.64;41.28;36.24;24.4;28.05;29.76;29.76;41.57;49.53;49.53;49.53;43.49;43.49;43.49;11.6;11.41;13.23;13.26;12.44;14.5;12.6;17.96;13.92;13.7;14.93;17.4;17.4;15.12;15.12;15.12;21.55;21.55;21.55;12.89;12.3;13.09;13.58;12.95;14.21;15.43;16.69;16.05;15.47;14.76;15.54;15.54;17.05;17.05;14.36;15.33;15.72;16.73;15.9;17.44;23.94;35.94;40.3;37.64;34.53;17.23;18.39;19.08;19.08;20.93;20.93;28.73;28.73;43.13;45.17;45.17;41.43;41.43;18.2;20.18;17.64;20.39;20.59;27.01;29.45;34.12;21.84;24.21;24.7;24.7;32.41;35.34;35.34;35.34;40.95;40.95;40.95;9.19;11.91;12.31;13.11;11.23;11.38;13.95;15.07;11.02;14.29;13.47;13.47;13.65;16.74;16.74;16.74;18.08;18.08;18.08;11.78;12.31;14.29;14.01;13.16;15.67;18.19;14.14;14.77;15.79;18.8;21.83;21.83;21.83;16.98;17.44;21.92;23.42;22.08;23.31;23.01;20.37;20.93;26.49;27.97;27.61;27.61;27.61 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;6;7;6;8;12;8;12;8;9;7;9;8;9;10;13;10;13;12;6;10;8;8;13;9;8;10;7;9;8;9;9;10;9;12;9;9;10;12;9;9;8;8 12;8;5;6;5;7;11;7;11;7;8;6;8;7;8;9;12;9;12;11;5;9;7;7;12;8;7;9;6;8;7;8;8;9;8;11;8;8;9;11;8;8;7;7 12;8;5;6;5;7;11;7;11;7;8;6;8;7;8;9;12;9;12;11;5;9;7;7;12;8;7;9;6;8;7;8;8;9;8;11;8;8;9;11;8;8;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F70_A:TYR.10-.;6F70_A:MET.11-.;6F70_A:ALA.12-.;6F70_A:SER.13-.;6F70_A:ALA.14-.;6F70_A:PRO.16-.;6F70_A:PHE.17-.;6F70_A:PRO.18-.;6F70_A:ARG.20-.;6F70_A:VAL.21-.;6F70_A:ILE.37-.;6F70_A:SER.38-.;6F70_A:LEU.39-.;6F70_A:VAL.40-.;6F70_A:ASP.41-.;6F70_A:LYS.42-.;6F70_A:TYR.46-.;6F70_A:GLN.47-.;6F70_A:TYR.51-.;6F70_A:ARG.54-.;6F70_A:ALA.55-.;6F70_A:GLN.56-.;6F70_A:VAL.57-.;6F70_A:PRO.58-.;6F70_A:TYR.59-.;6F70_A:ILE.80-.;6F70_A:PRO.81-.;6F70_A:GLU.82-.;6F70_A:SER.83-.;6F70_A:LEU.84-.;6F70_A:VAL.85-.;6F70_A:ILE.86-.;6F70_A:LEU.87-.;6F70_A:GLU.118-.;6F70_A:LEU.122-.;6F70_A:PHE.129-.;6F70_A:LEU.130-.;6F70_A:ILE.171-.;6F70_A:GLU.231-.;6F70_A:ARG.235-.;6F70_A:LEU.239-.;6F70_B:LEU.112-.;6F70_B:THR.115-.;6F70_B:THR.119-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 35.67;29.55;21.21;18.82;25.65;32.64;30.49;34.2;36.19;31.79;41.01;30.41;23.75;37.02;46.31;31.26;36.08;46.37;47.7;42.41;42.8;42.8;35.46;39.17;39.17;36.59;36.59;38.14;49.22;44.42;44.42;55.57;37.51;43.3;43.3 35.66999816894531;29.549999237060547;21.21000099182129;18.81999969482422;25.649999618530273;32.63999938964844;30.489999771118164;34.20000076293945;36.189998626708984;31.790000915527344;41.0099983215332;30.40999984741211;23.75;37.02000045776367;46.30999755859375;31.260000228881836;36.08000183105469;46.369998931884766;47.70000076293945;42.40999984741211;42.79999923706055;42.79999923706055;35.46000289916992;39.16999816894531;39.16999816894531;36.59000015258789;36.59000015258789;38.13999938964844;49.220001220703125;44.42000198364258;44.42000198364258;55.56999969482422;37.5099983215332;43.29999923706055;43.29999923706055 18.43000030517578;16.050000190734863;14.65000057220459;14.469999313354492;14.65000057220459;17.440000534057617;16.344999313354492;18.43000030517578;19.299999237060547;18.240001678466797;19.030000686645508;18.899999618530273;18.0600004196167;18.510000228881836;20.35999870300293;21.600000381469727;21.744999885559082;23.75;23.850000381469727;25.920000076293945;18.47000026702881;19.299999237060547;16.270000457763672;19.299999237060547;17.125;16.77500057220459;15.579999923706055;17.18000030517578;20.35999870300293;18.520000457763672;17.360000610351562;22.200000762939453;23.75;21.889999389648438;20.96500015258789 False 35.0 20.0 0.0 0.5659079551696777 1.205047845840454 1.48 0.18 0.16 0.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.6 2.89 8148.0 0.7133302726507204 24.069390847577854 20.959999084472656 1.48 1.48 ? 6F70 True 0.0199999999999999 False True 6F70_GSH_C 6f70 2017-12-07 dimeric X-RAY DIFFRACTION TRANSFERASE 1.48 6f70__1__1.A__1.C 6f70 1 artifact 28 11 1.A A 1 252 Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158 1.A;1.B A;B 1;1 252;252 Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158;Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158 1.C A 2 6f70__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.26155;3.1689;2.9124499999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 28 11 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_82_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_82_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_83_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrophobic_contacts;1.A_42_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_84_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 252 Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158 1.A;1.B A;B 1;1 252;252 Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158;Pfam__PF13410,Pfam__PF13417,UniProt__A0A384E158 1.F A 5 1.A_20_18;1.A_57_55;1.A_42_40;1.A_82_80;1.A_83_81;1.A_17_15;1.A_84_82 1.A_12_10;1.A_14_12;1.A_15_13;1.A_16_14;1.A_17_15;1.A_18_16;1.A_20_18;1.A_37_35;1.A_38_36;1.A_39_37;1.A_42_40;1.A_46_44;1.A_51_49;1.A_54_52;1.A_55_53;1.A_56_54;1.A_57_55;1.A_58_56;1.A_81_79;1.A_82_80;1.A_83_81;1.A_84_82;1.A_86_84;1.A_118_116;1.A_122_120;1.A_235_233;1.B_115_113;1.B_119_117 15.0 2.47 12.0 1.94 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['103.73'] ['17.36'] ['0.76'] ['2.56'] ['-170.91'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.15', '-3.06', '5.30'] ['1.45', '1.17', '1.45'] ['CG1,CB1,CA1', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '3342', '34', '302', '54'] ['113.84', '111.16', '114.19', '122.34', '110.43'] ['2.33', '2.72', '1.12', '1.44', '1.93'] ['2.41', '0.07', '0.12', '0.24', '2.64'] ['-2.79', '-2.79', '-2.87', '2.85', '-2.78'] ['107.33', '103.58', '110.97', '126.44', '105.07'] Pass GSH -1229194 370 6W8H__C__GSH 0.932 0.12 27.75 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.097;0.121;0.085;0.102;0.099;0.114;0.096;0.105;0.103;0.132;0.229;0.154;0.154;0.163;0.142;0.122;0.084;0.146;0.108;0.132;0.109;0.098;0.186;0.135;0.094;0.105;0.116;0.163;0.096;0.141;0.114;0.132;0.093;0.125;0.126 -0.135;0.369;-0.469;-0.458;-0.055;-0.272;-0.122;-0.16;-0.205;0.81;1.207;0.935;1.135;1.088;-0.06;0.228;-0.399;0.776;-0.03;0.054;-0.002;-0.318;1.711;0.525;-0.397;-0.073;0.409;1.242;-0.158;0.794;-0.078;0.519;-0.413;0.097;nan 0.975;0.942;0.96;0.979;0.967;0.929;0.972;0.99;0.983;0.919;0.922;0.886;0.909;0.927;0.925;0.975;0.976;0.965;0.972;0.97;0.975;0.983;0.969;0.962;0.958;0.944;0.907;0.864;0.95;0.974;0.938;0.97;0.938;0.927;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.01;18.22;19.69;20.99;16.4;15.63;15.46;15.31;15.16;14.99;14.94;14.99;19.81;21.3;20.97;19.49;21.53;22.35;21.44;24.38;22.48;25.36;24.42;20.2;19.56;17.3;16.53;20.69;20.59;23.42;22.18;16.32;14.6;13.69;13.12;14.47;15.33;15.44;15.74;17.08;18.26;17.53;13.89;13.49;12.13;11.55;11.91;10.88;10.18;9.6;11.45;12.26;12.92;14.0;13.98;15.32;12.98;10.44;10.31;9.88;9.84;11.38;8.62;8.27;8.53;8.76;7.88;7.81;7.84;8.09;8.76;9.34;10.12;10.7;9.72;9.22;10.71;9.64;46.34;44.39;45.86;44.34;42.98;41.46;42.0;39.05;40.34;38.76;37.97;37.07;36.58;36.0;44.43;43.15;43.98;42.2;43.85;43.24;43.82;43.74;42.63;42.07;39.23;38.93;40.05;37.52;37.83;36.2;37.53;32.27;30.92;30.41;29.58;29.12;29.43;28.97;30.54;29.87;31.38;30.98;30.71;30.99;28.97;29.73;26.48;24.71;22.91;22.64;23.99;25.5;27.47;28.31;28.75;21.62;20.16;18.43;18.35;21.25;22.26;22.58;23.49;17.03;17.16;17.47;17.03;16.02;15.08;15.74;18.35;18.86;18.98;19.16;20.65;22.0;20.77;24.11;15.8;14.81;13.3;13.03;15.98;16.59;16.64;17.45;17.41;17.9;12.51;11.49;10.3;10.07;11.81;12.9;12.96;12.28;14.12;9.74;9.08;8.57;8.45;9.0;8.92;8.55;8.37;8.72;8.73;8.58;8.57;9.19;8.17;9.23;9.83;9.87;10.31;10.6;9.66;9.99;9.63;10.24;10.11;10.89;10.56;11.08;17.76;18.25;20.25;20.81;17.37;17.36;17.18;18.13;29.04;30.51;33.1;33.92;30.0;28.75;43.34;43.46;46.47;47.06;40.56;38.8;37.38;38.09;36.23;36.67;38.65;36.02;38.08;36.69;49.02;51.93;56.5;58.19;50.67;9.33;9.24;10.11;10.34;9.02;8.84;8.53;9.38;8.66;9.51;9.15;9.55;9.99;9.94;10.22;10.24;10.25;11.78;12.07;12.81;13.19;11.85;11.92;12.11;12.23;13.39;14.45;15.67;16.2;14.68;14.38;15.62;19.34;20.66;21.6;22.54;20.51;21.36;22.94;21.43;21.58;22.82;24.24;25.04;22.53;22.23;22.73;22.32;34.76;30.88;31.43;32.76;29.85;29.36;46.82;46.28;45.84;46.88;44.19;44.34;43.19;42.1;43.35;43.83;39.7;38.62;39.86;35.53;33.15;32.52;31.57;32.06;33.99;29.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;26 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;26 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;26 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6W8H_A:TYR.22-.;6W8H_A:PHE.23-.;6W8H_A:MET.25-.;6W8H_A:ARG.26-.;6W8H_A:GLY.27-.;6W8H_A:ARG.28-.;6W8H_A:ALA.29-.;6W8H_A:ILE.31-.;6W8H_A:ILE.32-.;6W8H_A:TRP.53-.;6W8H_A:LYS.57-.;6W8H_A:LEU.60-.;6W8H_A:PHE.62-.;6W8H_A:GLY.63-.;6W8H_A:LYS.64-.;6W8H_A:ILE.65-.;6W8H_A:PRO.66-.;6W8H_A:ILE.67-.;6W8H_A:HIS.76-.;6W8H_A:GLN.77-.;6W8H_A:SER.78-.;6W8H_A:LEU.79-.;6W8H_A:ALA.80-.;6W8H_A:ILE.81-.;6W8H_A:ASP.110-.;6W8H_A:SER.114-.;6W8H_A:TRP.118-.;6W8H_A:ALA.119-.;6W8H_A:TYR.166-.;6W8H_B:ALA.104-.;6W8H_B:ASP.107-.;6W8H_B:THR.108-.;6W8H_B:ASP.110-.;6W8H_B:ASP.111-.;6W8H_E:TJG..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 20.97;20.54;18.81;18.15;17.39;22.06;23.96;25.86;25.79;27.34;28.42;28.77;27.01;28.75;28.84;33.39;35.35;38.87;41.75;42.9 20.969999313354492;20.540000915527344;18.809999465942383;18.149999618530273;17.389999389648438;22.059999465942383;23.959999084472656;25.85999870300293;25.790000915527344;27.34000015258789;28.420000076293945;28.770000457763672;27.010000228881836;28.75;28.84000015258789;33.38999938964844;35.349998474121094;38.869998931884766;41.75;42.900001525878906 15.320000648498535;15.859999656677246;15.03499984741211;13.300000190734863;15.24000072479248;17.800000190734863;18.619999885559082;22.289999961853027;23.959999084472656;22.479999542236328;25.35999870300293;27.34000015258789;25.645000457763672;23.97499942779541;23.420000076293945;28.760000228881836;29.73000144958496;35.349998474121094;36.0;37.06999969482422 False 20.0 20.0 0.0 0.1867477893829345 0.8583536148071289 1.97 0.2388 0.1977 1.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 74.52 6.05 3410.0 0.9476500121783302 35.825881553146075 33.0049991607666 1.97 1.96 ? 6W8H True 0.0411 False True 6W8H_GSH_C 6w8h 2020-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 1.97 6w8h__1__1.A_1.B__1.C_1.E 6w8h 1 holo 37 23 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.E A;A 2;4 6w8h__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -2.9217499999999994;7.2286;23.1085 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 12 1.A_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_28_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.H;1.E A;A 5;4 1.A_77_61;1.A_57_41;1.A_79_63;1.A_28_12;1.A_65_49;1.A_53_37;1.A_64_48;1.A_78_62;1.B_111_96 1.A_22_6;1.A_23_7;1.A_25_9;1.A_28_12;1.A_53_37;1.A_57_41;1.A_63_47;1.A_64_48;1.A_65_49;1.A_66_50;1.A_76_60;1.A_77_61;1.A_78_62;1.A_79_63;1.A_110_94;1.A_114_98;1.A_119_103;1.B_107_92;1.B_111_96 15.0 0.72 18.0 0.84 23.0 Pass GSH -1229196 372 6W8H__F__GSH 0.86 0.151 48.51 1.0 20.0 1.0 C 201.0 F 2.0 . True 0.13;0.105;0.096;0.094;0.127;0.123;0.1;0.226;0.123;0.121;0.109;0.108;0.103;0.112;0.134;0.297;0.187;0.214;0.095;0.082;0.127;0.115;0.153;0.149;0.086;0.097;0.132;0.124;0.125;0.112;0.093;0.092;0.142;0.179;0.095;0.171 0.57;-0.222;-0.186;-0.397;0.129;0.415;-0.067;2.805;0.283;-0.164;0.123;-0.365;0.02;0.0;0.502;4.945;0.595;2.277;-0.234;-0.359;-0.278;0.068;0.893;0.845;-0.416;-0.489;0.41;0.264;0.468;0.0;-0.413;-0.306;1.06;1.568;-0.181;nan 0.987;0.947;0.971;0.958;0.895;0.917;0.938;0.878;0.902;0.911;0.972;0.905;0.975;0.966;0.945;0.715;0.789;0.809;0.938;0.964;0.917;0.964;0.932;0.945;0.954;0.975;0.967;0.962;0.976;0.954;0.938;0.94;0.908;0.849;0.965;0.849 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.41;15.47;15.13;15.34;17.18;13.56;14.64;16.09;16.51;15.44;14.77;15.62;13.79;17.21;18.95;18.83;19.88;19.94;20.65;21.83;17.76;18.25;20.25;20.81;17.37;17.36;17.18;18.13;21.79;24.32;25.78;26.96;25.59;25.5;26.58;24.89;26.41;28.25;28.32;30.0;28.51;30.42;32.77;29.98;34.63;31.9;34.23;43.73;43.38;46.22;48.32;41.4;40.19;38.94;40.15;38.26;39.53;38.53;37.88;47.1;49.86;50.62;48.76;50.23;50.63;48.77;52.92;48.97;53.18;51.25;51.06;50.37;46.06;44.99;51.55;50.98;53.01;51.03;43.9;41.15;38.34;36.69;41.12;42.99;43.1;43.14;45.35;47.44;45.27;37.54;36.14;34.02;33.23;33.32;31.52;30.46;29.18;31.9;32.85;33.41;33.79;33.1;31.98;33.59;30.65;30.16;29.11;28.46;31.89;25.29;24.12;24.39;24.32;22.73;21.97;22.33;22.28;24.64;25.46;27.16;27.36;25.7;24.31;26.72;24.78;84.86;82.64;82.39;80.08;82.26;80.25;79.65;77.85;76.69;75.97;77.07;73.67;74.56;73.17;72.85;70.88;70.9;67.77;71.27;69.47;70.09;68.55;67.96;66.0;62.3;60.17;60.22;61.29;62.26;62.09;61.45;48.4;46.21;45.84;44.45;43.74;42.38;42.07;42.23;41.95;41.81;41.87;46.97;47.79;46.22;47.03;44.29;42.97;41.15;40.84;42.05;43.31;45.52;45.73;46.69;39.71;38.57;35.92;35.18;40.82;42.09;42.46;44.21;34.19;34.64;34.05;33.05;33.96;32.54;32.63;34.93;34.69;34.69;35.2;36.3;38.6;35.98;40.4;27.12;25.81;23.45;22.65;26.67;26.27;25.97;26.41;25.72;26.09;22.25;20.59;19.76;19.25;19.87;20.23;19.91;19.69;20.37;19.3;19.07;17.73;17.98;19.54;18.79;16.53;15.6;15.46;15.3;14.88;15.03;14.44;15.41;15.59;15.92;16.68;16.84;16.4;17.21;18.16;17.83;18.26;19.05;19.68;20.13;20.35;19.34;20.66;21.6;22.54;20.51;21.36;22.94;21.43;30.39;31.28;32.85;33.56;29.76;29.02;45.85;46.93;48.74;50.48;45.07;43.57;41.45;44.04;40.79;42.26;45.92;42.22;46.12;44.37;48.51;50.31;52.75;54.08;48.9;20.03;20.1;20.91;21.44;18.87;18.86;19.61;18.35;19.77;18.48;19.23;19.76;48.9;44.87;44.74;46.79;44.13;44.11;60.3;60.37;60.51;61.29;60.39;60.53;59.64;58.04;59.15;59.74;55.54;51.64;51.27;50.23;47.64;45.7;44.83;45.47;48.16;43.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;26 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;26 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;26 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6W8H_A:ALA.104-.;6W8H_A:ASP.107-.;6W8H_A:THR.108-.;6W8H_A:ASP.110-.;6W8H_A:ASP.111-.;6W8H_A:PHE.112-.;6W8H_B:TYR.22-.;6W8H_B:PHE.23-.;6W8H_B:MET.25-.;6W8H_B:ARG.26-.;6W8H_B:GLY.27-.;6W8H_B:ARG.28-.;6W8H_B:ALA.29-.;6W8H_B:ILE.31-.;6W8H_B:ILE.32-.;6W8H_B:TRP.53-.;6W8H_B:LYS.57-.;6W8H_B:LEU.60-.;6W8H_B:PHE.62-.;6W8H_B:GLY.63-.;6W8H_B:LYS.64-.;6W8H_B:ILE.65-.;6W8H_B:PRO.66-.;6W8H_B:ILE.67-.;6W8H_B:HIS.76-.;6W8H_B:GLN.77-.;6W8H_B:SER.78-.;6W8H_B:LEU.79-.;6W8H_B:ALA.80-.;6W8H_B:ILE.81-.;6W8H_B:ASP.110-.;6W8H_B:SER.114-.;6W8H_B:TRP.118-.;6W8H_B:ALA.119-.;6W8H_B:TYR.166-.;6W8H_G:TJG..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 40.09;40.81;39.3;37.4;38.12;42.23;42.98;45.16;44.22;48.62;50.27;51.57;51.97;50.29;50.09;55.4;57.65;59.92;62.9;61.22 40.09000015258789;40.80999755859375;39.29999923706055;37.400001525878906;38.119998931884766;42.22999954223633;42.980003356933594;45.15999984741211;44.220001220703125;48.619998931884766;50.27000045776367;51.56999969482422;51.970001220703125;50.290000915527344;50.09000015258789;55.400001525878906;57.64999771118164;59.92000198364258;62.900001525878906;61.220001220703125 24.31999969482422;27.835000038146973;29.329999923706055;29.744999885559082;29.18000030517578;32.94999885559082;35.18000030517578;40.44999885559082;41.599998474121094;42.09000015258789;45.4950008392334;48.15999984741211;46.689998626708984;45.15999984741211;44.12999725341797;50.09000015258789;51.56999969482422;51.56999969482422;59.14999771118164;51.25 False 20.0 20.0 0.0 0.167851448059082 0.8583536148071289 1.97 0.2388 0.1977 1.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 74.52 6.05 3410.0 0.9476500121783302 35.825881553146075 33.0049991607666 1.97 1.96 ? 6W8H True 0.0411 False True 6W8H_GSH_F 6w8h 2020-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 1.97 6w8h__1__1.A_1.B__1.F_1.G 6w8h 1 holo 36 21 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G C;C 2;4 6w8h__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.17695;2.9134499999999997;10.893049999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 10 1.A_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_79_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_28_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;C 1;1 213;213 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.I C;C 4;5 1.A_111_95;1.B_78_63;1.B_77_62;1.B_65_50;1.B_28_13;1.B_57_42;1.B_79_64;1.B_64_49 1.A_107_91;1.A_111_95;1.B_22_7;1.B_23_8;1.B_25_10;1.B_28_13;1.B_53_38;1.B_57_42;1.B_63_48;1.B_64_49;1.B_65_50;1.B_66_51;1.B_76_61;1.B_77_62;1.B_78_63;1.B_79_64;1.B_110_95;1.B_114_99 15.0 0.67 18.0 0.78 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['112.67', '111.63'] ['45.67', '45.04'] ['1.53', '0.13'] ['2.81', '3.51'] ['145.38', '-36.45'] Pass GSH -1235557 107 5J5N__C__GSH 0.864 0.165 80.74 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.221;0.103;0.163;0.146;0.132;0.156;0.208;0.211;0.184;0.167;0.135;0.125;0.104;0.273;0.271;0.115;0.165;0.091;0.136;0.173;0.136;0.142;0.144;0.137;0.147;0.125;0.153;0.215;0.18;0.175;0.179;0.194;0.181;0.144;0.194;0.168;0.247;0.363;0.133;0.211;0.207 0.416;-1.007;-0.284;-0.4;-0.502;-0.135;0.591;0.408;0.311;-0.465;-0.682;-0.981;-0.993;1.153;1.48;-1.203;-0.379;-1.174;-0.556;-0.542;-0.739;-0.696;-0.329;-0.652;-0.506;-0.365;-0.644;0.687;-0.166;-0.207;-0.148;0.208;0.076;-0.752;0.163;-0.069;0.927;2.598;-0.716;0.435;-0.154 0.98;0.98;0.906;0.922;0.985;0.977;0.989;0.955;0.967;0.981;0.98;0.936;0.893;0.849;0.909;0.955;0.983;0.956;0.96;0.949;0.952;0.966;0.954;0.983;0.987;0.947;0.957;0.959;0.979;0.984;0.977;0.944;0.953;0.933;0.968;0.965;0.97;0.903;0.968;0.943;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 59.41;65.05;67.26;69.73;66.02;60.99;59.95;70.6;66.52;71.57;72.75;73.44;71.59;67.82;69.47;70.36;67.85;72.72;70.9;72.93;73.72;71.29;74.25;73.96;73.4;78.71;75.96;68.23;69.17;74.17;70.28;66.68;75.3;71.63;74.7;68.3;76.39;72.26;69.12;72.52;64.37;72.41;71.83;65.64;64.76;74.03;68.27;71.26;63.41;66.32;62.54;61.87;70.8;65.3;65.66;61.45;60.4;60.74;65.0;63.17;64.57;64.69;62.13;62.95;59.5;61.09;66.84;67.51;69.44;64.14;63.75;66.2;57.66;56.22;60.8;62.97;63.36;59.5;60.44;63.3;57.6;58.7;55.77;56.57;60.46;60.79;58.5;55.2;59.39;58.5;59.51;58.09;50.94;48.67;70.55;74.78;83.03;84.86;68.22;72.17;76.98;79.13;76.33;88.16;92.74;88.99;86.14;90.96;96.32;100.38;105.08;90.96;93.25;97.37;99.8;98.27;99.09;104.03;84.18;96.98;96.93;93.12;89.08;95.45;98.2;100.45;102.9;102.56;103.8;105.54;101.24;103.42;104.55;71.75;80.61;79.76;86.38;76.34;78.67;78.58;80.07;83.79;70.26;72.41;70.01;71.4;72.52;72.34;71.19;68.17;71.81;72.05;67.31;66.68;72.86;67.03;69.04;62.83;69.07;67.62;72.97;73.34;71.22;68.39;66.81;62.19;72.14;71.31;74.4;73.88;73.48;77.99;88.48;81.64;84.24;71.41;71.76;67.19;61.88;75.06;79.26;80.0;72.58;85.74;71.87;71.3;75.32;77.42;75.43;73.99;67.98;73.55;70.87;68.54;67.72;71.22;65.37;59.22;67.54;61.59;63.69;59.93;58.15;56.5;60.41;59.87;59.83;59.5;58.98;59.84;58.05;63.41;57.57;55.12;55.74;58.28;58.06;56.84;76.01;61.96;56.85;60.92;61.08;59.72;65.44;68.33;74.24;72.11;59.16;55.96;57.51;59.37;58.72;61.26;54.82;59.65;60.85;59.78;59.2;56.88;60.68;53.1;61.75;61.08;60.01;61.46;64.65;63.47;58.73;61.36;54.89;54.52;58.49;58.2;55.84;53.19;57.92;54.41;61.28;61.91;61.92;64.64;61.83;65.85;62.81;73.73;58.96;60.46;64.93;63.8;66.58;69.3;66.95;67.73;71.82;66.85;70.01;78.8;68.2;70.63;70.48;71.38;72.16;70.81;82.92;93.16;94.96;94.3;90.08;58.02;58.12;64.18;64.27;54.97;61.84;56.65;63.58;62.81;60.78;65.35;56.49;60.36;61.54;61.05;59.72;57.27;61.42;63.5;69.46;69.67;66.43;68.84;69.97;60.65;78.12;75.14;77.85;79.72;69.87;76.34;78.63;75.22;71.98;76.62;75.63;99.62;98.53;99.1;99.82;100.61;103.18;104.15;103.62;110.05;107.63;107.43;57.34;57.13;61.43;62.35;52.31;55.99;53.69;60.79;58.9;59.97;57.27;60.99;61.86;62.88;63.77;61.71;76.24;87.26;81.72;61.54;67.55;66.2;72.47;65.59;73.88;78.94;75.89;63.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;15;8;7;8;12;5;12;8;10;9;9;15;10;9;9;9;10;10;9;8;8;8;7;10;7;9;9;9;9;13;12;12;15;12;12;12;9;10 8;8;11;14;7;6;7;11;4;11;7;9;8;8;14;9;8;8;8;9;9;8;7;7;7;6;9;6;8;8;8;8;12;11;11;14;11;11;11;8;9 8;8;11;14;7;6;7;11;4;11;7;9;8;8;14;9;8;8;8;9;9;8;7;7;7;6;9;6;8;8;8;8;12;11;11;14;11;11;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J5N_A:LEU.20-.;5J5N_A:ASP.21-.;5J5N_A:PHE.22-.;5J5N_A:TRP.23-.;5J5N_A:PRO.24-.;5J5N_A:SER.25-.;5J5N_A:PRO.26-.;5J5N_A:PHE.27-.;5J5N_A:GLY.28-.;5J5N_A:ARG.30-.;5J5N_A:VAL.31-.;5J5N_A:GLU.47-.;5J5N_A:ASP.48-.;5J5N_A:LEU.49-.;5J5N_A:TRP.50-.;5J5N_A:LYS.52-.;5J5N_A:LEU.56-.;5J5N_A:ASN.60-.;5J5N_A:ASN.63-.;5J5N_A:LYS.64-.;5J5N_A:GLN.65-.;5J5N_A:ILE.66-.;5J5N_A:PRO.67-.;5J5N_A:VAL.68-.;5J5N_A:VAL.76-.;5J5N_A:CYS.77-.;5J5N_A:GLU.78-.;5J5N_A:SER.79-.;5J5N_A:LEU.80-.;5J5N_A:ILE.81-.;5J5N_A:ILE.82-.;5J5N_A:ASP.115-.;5J5N_A:TYR.119-.;5J5N_A:ARG.123-.;5J5N_A:PHE.172-.;5J5N_A:TRP.175-.;5J5N_A:PHE.220-.;5J5N_A:PHE.228-.;5J5N_B:PHE.109-.;5J5N_B:ASP.112-.;5J5N_B:LYS.116-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 65.33;74.8;72.35;74.29;75.8;74.44;78.62;75.53;75.71;77.14;83.33;87.89;81.78;83.59;86.81;93.36;86.87;88.15;90.18;88.82 65.33000183105469;74.80000305175781;72.35000610351562;74.28999328613281;75.80000305175781;74.44000244140625;78.6199951171875;75.52999877929688;75.70999908447266;77.13999938964844;83.33000183105469;87.88999938964844;81.77999877929688;83.58999633789062;86.81000518798828;93.36000061035156;86.87000274658203;88.1500015258789;90.18000030517578;88.81999969482422 68.33000183105469;67.62999725341797;64.41499710083008;63.02499961853027;64.13999938964844;68.36000061035156;70.80000305175781;71.2199935913086;72.2300033569336;71.58499908447266;73.55000305175781;73.95999908447266;72.97000122070312;72.7349967956543;71.30000305175781;76.42499923706055;76.7400016784668;78.6449966430664;79.25999450683594;83.58999633789062 False 20.0 20.0 0.0 0.219588041305542 0.4368202686309814 2.63 0.2689 0.188 9.62 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.1 1.61 3607.0 1.9074480263768847 71.03621551010264 69.27999877929688 2.629 2.6 2 5J5N True 0.0808999999999999 False False 5J5N_GSH_C 5j5n 2016-04-03 dimeric X-RAY DIFFRACTION TRANSFERASE 6.6 2.629 5j5n__1__1.A__1.C 5j5n 1 artifact 22 8 1.A A 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.C A 2 5j5n__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -7.5977000000000015;-19.97155;-2.5363 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 8 1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_78_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_27_type:hydrophobic_contacts;1.A_52_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A_27_13;1.A_30_16;1.A_79_65;1.A_66_52;1.A_52_38;1.A_78_64 1.A_22_8;1.A_24_10;1.A_25_11;1.A_26_12;1.A_27_13;1.A_28_14;1.A_30_16;1.A_49_35;1.A_52_38;1.A_63_49;1.A_64_50;1.A_65_51;1.A_66_52;1.A_67_53;1.A_77_63;1.A_78_64;1.A_79_65;1.A_80_66;1.A_115_101;1.A_119_105;1.A_123_109;1.B_116_102 15.0 0.7 18.0 0.83 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '47', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['96.01', '103.61', '57.88', '49.66', '25.22', '25.79', '34.70', '75.31', '36.47', '36.87', '139.71', '140.46'] ['39.20', '37.01', '17.04', '12.24', '6.38', '6.76', '18.57', '35.81', '6.76', '5.78', '60.41', '59.97'] ['1.74', '0.39', '24.05', '10.28', '3.77', '0.80', '13.80', '9.52', '2.88', '7.86', '0.19', '0.09'] ['1.82', '3.69', '0.00', '0.00', '0.32', '0.27', '0.00', '0.86', '0.17', '0.12', '4.91', '4.56'] ['133.41', '-46.60', '-134.13', '105.84', '148.65', '-31.38', '-32.70', '-155.69', '-137.38', '42.61', '-179.59', '0.36'] ['HA31', 'SG2', 'CA3', 'O11'] ['1.30', '2.50', '2.21', '2.18'] ['1.14', '0.52', '0.46', '0.43'] ['0', '25', '41', '46'] Fail GSH -1235558 108 5J5N__D__GSH 0.866 0.207 80.0 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.19;0.208;0.306;0.147;0.15;0.187;0.127;0.193;0.199;0.239;0.244;0.185;0.188;0.159;0.191;0.137;0.213;0.26;0.095;0.152;0.172;0.144;0.153;0.2;0.163;0.154;0.139;0.15;0.175;0.285;0.285;0.29;0.223;0.18;0.131;0.176;0.137;0.141;0.182 0.105;0.395;0.975;-0.838;-0.379;0.062;-0.574;0.38;0.462;0.811;1.108;-0.241;0.095;-0.565;-0.187;-0.553;0.302;1.314;-1.12;-0.781;-0.279;-0.446;-0.323;-0.234;-0.4;-0.519;-0.401;-0.462;0.464;0.945;1.662;1.394;0.504;-0.133;-0.633;0.0;-0.839;-0.475;-0.01 0.951;0.92;0.874;0.952;0.952;0.943;0.972;0.98;0.975;0.971;0.989;0.967;0.981;0.964;0.824;0.926;0.939;0.915;0.972;0.943;0.971;0.975;0.957;0.936;0.952;0.975;0.975;0.971;0.9;0.83;0.875;0.965;0.958;0.979;0.967;0.941;0.931;0.973;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 54.37;56.7;61.62;63.92;52.97;56.41;57.32;54.83;55.98;56.72;59.88;55.04;53.97;61.33;55.23;57.42;71.58;73.75;76.38;60.34;61.78;66.04;71.13;66.64;69.49;79.1;84.12;82.08;58.39;56.23;65.26;62.86;60.23;62.37;59.1;64.97;73.03;64.82;69.7;71.7;66.61;67.57;70.72;71.56;70.0;72.17;72.03;72.78;73.35;70.16;75.5;77.89;74.36;74.5;76.13;74.32;69.0;68.63;65.16;65.21;68.25;68.46;65.79;64.95;64.1;63.43;64.81;64.74;69.06;63.38;67.15;65.88;68.58;60.04;64.19;64.87;60.36;64.42;67.06;62.0;64.63;71.0;73.13;66.89;66.43;68.09;71.65;64.87;64.4;69.0;63.56;62.91;59.86;64.33;64.87;60.74;64.09;63.04;61.23;61.72;58.82;58.22;65.45;66.8;65.24;64.66;71.01;66.62;60.75;62.11;69.17;66.0;63.9;66.18;68.14;68.26;72.67;71.86;71.53;66.01;69.6;69.64;71.61;74.64;57.13;69.16;74.36;71.21;74.65;69.86;66.68;72.89;74.84;74.36;76.77;79.33;89.51;75.29;76.77;77.51;75.8;82.0;76.01;72.08;84.56;72.81;68.85;76.71;78.07;71.22;83.97;77.16;82.34;82.91;83.21;79.72;78.77;86.89;86.03;75.77;71.2;70.64;74.43;69.6;72.95;72.56;75.19;57.5;64.04;56.02;63.83;69.9;67.6;67.6;68.15;62.27;65.33;62.62;65.32;66.72;63.21;67.64;66.34;63.35;64.3;66.1;65.93;61.39;66.4;62.51;58.03;60.27;60.25;64.97;69.3;70.6;68.54;65.1;73.63;62.62;68.53;68.5;65.49;70.03;64.82;66.71;76.0;68.55;75.11;66.23;69.33;64.74;66.74;71.51;80.78;81.96;83.87;85.88;67.85;71.51;70.3;69.68;68.04;67.0;63.67;68.82;68.83;69.66;66.03;66.89;62.92;62.21;63.99;65.72;67.08;65.46;63.3;59.38;61.66;59.15;67.63;64.54;62.51;61.24;60.7;77.51;67.79;66.6;62.82;63.83;65.55;75.25;70.59;78.41;74.85;57.02;62.45;66.0;62.95;59.72;66.03;63.96;60.42;62.63;62.03;63.74;65.38;63.26;59.58;63.31;62.13;62.81;63.05;64.98;60.93;58.39;52.32;62.08;58.63;65.96;60.13;61.16;60.58;62.8;63.62;66.75;68.15;66.41;72.3;62.81;63.4;69.47;66.8;65.19;64.13;65.01;64.58;68.7;73.18;68.88;70.6;71.66;72.74;78.41;83.09;66.04;65.55;69.28;67.92;66.63;60.59;67.49;80.17;76.7;77.94;70.83;67.11;65.14;72.41;72.08;64.53;71.72;66.01;65.15;62.59;70.66;63.81;69.73;66.3;72.88;75.07;76.74;78.94;78.93;72.71;75.87;74.81;78.85;66.25;82.46;78.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;10;9;12;8;7;8;12;5;12;8;12;10;9;9;15;9;10;9;9;9;10;10;9;8;8;7;10;7;9;9;9;9;13;12;15;12 11;8;9;9;8;11;7;6;7;11;4;11;7;11;9;8;8;14;8;9;8;8;8;9;9;8;7;7;6;9;6;8;8;8;8;12;11;14;11 11;8;9;9;8;11;7;6;7;11;4;11;7;11;9;8;8;14;8;9;8;8;8;9;9;8;7;7;6;9;6;8;8;8;8;12;11;14;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J5N_A:PHE.109-.;5J5N_A:ASP.112-.;5J5N_A:LYS.116-.;5J5N_A:LYS.117-.;5J5N_B:ASP.21-.;5J5N_B:PHE.22-.;5J5N_B:PRO.24-.;5J5N_B:SER.25-.;5J5N_B:PRO.26-.;5J5N_B:PHE.27-.;5J5N_B:GLY.28-.;5J5N_B:ARG.30-.;5J5N_B:VAL.31-.;5J5N_B:ARG.32-.;5J5N_B:GLU.47-.;5J5N_B:ASP.48-.;5J5N_B:LEU.49-.;5J5N_B:TRP.50-.;5J5N_B:ASN.51-.;5J5N_B:LYS.52-.;5J5N_B:LEU.56-.;5J5N_B:ASN.60-.;5J5N_B:ASN.63-.;5J5N_B:LYS.64-.;5J5N_B:GLN.65-.;5J5N_B:ILE.66-.;5J5N_B:PRO.67-.;5J5N_B:VAL.68-.;5J5N_B:CYS.77-.;5J5N_B:GLU.78-.;5J5N_B:SER.79-.;5J5N_B:LEU.80-.;5J5N_B:ILE.81-.;5J5N_B:ILE.82-.;5J5N_B:ASP.115-.;5J5N_B:TYR.119-.;5J5N_B:ARG.123-.;5J5N_B:TRP.175-.;5J5N_B:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 83.57;79.63;78.4;80.09;68.61;78.31;75.92;76.39;70.0;78.7;79.78;80.58;73.78;73.47;86.87;85.33;79.19;87.58;96.73;87.13 83.56999969482422;79.62999725341797;78.4000015258789;80.08999633789062;68.61000061035156;78.31000518798828;75.91999816894531;76.38999938964844;70.0;78.69999694824219;79.77999877929688;80.58000183105469;73.77999877929688;73.47000122070312;86.87000274658203;85.33000183105469;79.18999481201172;87.58000183105469;96.72999572753906;87.12999725341797 69.58499908447266;68.54000091552734;66.77000045776367;66.41000366210938;66.43000030517578;68.97000122070312;69.65999603271484;70.01499938964844;71.51000213623047;69.84000015258789;71.55999755859375;71.6500015258789;70.09499740600586;71.53499984741211;70.30000305175781;72.81000518798828;72.44500350952148;72.81000518798828;75.91999816894531;72.88999938964844 False 20.0 20.0 0.0 0.1982297897338867 0.4368202686309814 2.63 0.2689 0.188 9.62 0.93 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.1 1.61 3607.0 1.9074480263768847 71.03621551010264 69.27999877929688 2.629 2.6 2 5J5N True 0.0808999999999999 False False 5J5N_GSH_D 5j5n 2016-04-03 dimeric X-RAY DIFFRACTION TRANSFERASE 6.6 2.629 5j5n__1__1.B__1.D 5j5n 1 artifact 21 9 1.B B 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.D B 2 5j5n__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -5.196949999999999;2.86785;4.99355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 9 1.B_64_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_78_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_27_type:hydrophobic_contacts;1.B_52_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;1.B A;B 1;1 231;231 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.B_52_38;1.B_78_64;1.B_65_51;1.B_79_65;1.B_27_13;1.B_64_50;1.B_66_52 1.A_116_102;1.B_22_8;1.B_25_11;1.B_26_12;1.B_27_13;1.B_30_16;1.B_49_35;1.B_52_38;1.B_63_49;1.B_64_50;1.B_65_51;1.B_66_52;1.B_67_53;1.B_77_63;1.B_78_64;1.B_79_65;1.B_80_66;1.B_82_68;1.B_115_101;1.B_119_105;1.B_123_109 15.0 0.71 18.0 0.83 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '47', '928', '1831', '117', '116', '843'] ['54.68', '51.87', '24.82', '25.38', '28.88', '77.91', '46.84'] ['13.77', '9.35', '6.41', '6.80', '18.57', '40.93', '19.77'] ['30.16', '16.37', '3.36', '0.38', '7.99', '3.73', '0.12'] ['0.00', '0.00', '0.43', '0.33', '1.71', '4.31', '4.39'] ['-128.03', '111.93', '149.05', '-30.96', '-38.51', '-161.49', '135.93'] Fail GSH -1239721 150 5LRR__I__GSH 0.928 0.114 39.01 1.0 20.0 1.0 A 301.0 I 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;9;13;9;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;9;13;10;8;9;10;10;10;8;7;13;7;10;12;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8;8;9 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;7;8 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_A:ASN.2-.;5LRR_A:ALA.5-.;5LRR_A:PHE.40-.;5LRR_A:LEU.41-.;5LRR_A:TYR.42-.;5LRR_A:ASP.43-.;5LRR_A:GLY.44-.;5LRR_A:ILE.45-.;5LRR_A:THR.46-.;5LRR_A:LYS.47-.;5LRR_A:LEU.48-.;5LRR_A:ASN.59-.;5LRR_A:LEU.60-.;5LRR_A:GLN.61-.;5LRR_A:TYR.62-.;5LRR_A:TYR.63-.;5LRR_A:LYS.64-.;5LRR_A:GLY.65-.;5LRR_A:ALA.66-.;5LRR_A:PHE.67-.;5LRR_A:VAL.68-.;5LRR_A:ILE.69-.;5LRR_A:ILE.88-.;5LRR_A:TYR.115-.;5LRR_A:GLN.118-.;5LRR_A:THR.119-.;5LRR_A:LEU.120-.;5LRR_A:GLN.121-.;5LRR_A:LYS.122-.;5LRR_A:GLN.123-.;5LRR_A:VAL.124-.;5LRR_A:SER.125-.;5LRR_A:TYR.126-.;5LRR_A:SER.127-.;5LRR_A:LYS.130-.;5LRR_A:PHE.134-.;5LRR_A:GLY.145-.;5LRR_A:GLN.146-.;5LRR_A:LEU.148-.;5LRR_A:ILE.149-.;5LRR_A:LEU.150-.;5LRR_A:THR.151-.;5LRR_A:TYR.152-.;5LRR_A:VAL.153-.;5LRR_A:TYR.154-.;5LRR_A:LEU.166-.;5LRR_A:SER.177-.;5LRR_A:LEU.221-.;5LRR_A:TRP.224-.;5LRR_A:PHE.225-.;5LRR_A:ALA.228-.;5LRR_A:CYS.229-.;5LRR_A:PRO.230-.;5LRR_A:ALA.231-.;5LRR_A:THR.232-.;5LRR_B:VAL.124-.;5LRR_B:LEU.128-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 35.0 20.0 0.0 False 39.75;41.4;44.59;48.28;43.81;40.71;37.94;39.53;38.27;34.12;38.55;37.67;40.05;35.7;41.46;34.79;37.48;36.86;31.05;38.15;47.7;47.7;49.69;48.85;48.85;45.53;45.53;40.95;46.26;42.85;42.85;49.75;41.75;44.97;44.97 39.75;41.400001525878906;44.59000015258789;48.28000259399414;43.80999755859375;40.709999084472656;37.94000244140625;39.529998779296875;38.27000045776367;34.119998931884766;38.54999923706055;37.66999816894531;40.04999923706055;35.70000076293945;41.46000289916992;34.790000915527344;37.480003356933594;36.86000061035156;31.049999237060547;38.14999771118164;47.70000076293945;47.70000076293945;49.689998626708984;48.849998474121094;48.849998474121094;45.529998779296875;45.529998779296875;40.95000076293945;46.26000213623047;42.849998474121094;42.849998474121094;49.75;41.75;44.970001220703125;44.970001220703125 42.5;44.709999084472656;45.30999755859375;47.21500015258789;43.26000213623047;43.70000076293945;42.189998626708984;41.57000160217285;41.364999771118164;41.46500205993652;41.31999969482422;42.244998931884766;42.94000244140625;40.980003356933594;39.709999084472656;41.650001525878906;42.619998931884766;41.920000076293945;40.96500205993652;42.72999954223633;42.39500045776367;42.239999771118164;45.4900016784668;44.64999961853027;42.76000213623047;41.70000076293945;41.46000289916992;41.470001220703125;40.76000213623047;40.67999839782715;41.470001220703125;39.510000228881836;41.06999969482422;42.72999954223633;42.849998474121094 False 35.0 20.0 0.0 1.5435471534729004 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_I 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__1__1.A__1.I 5lrr 1 artifact 28 13 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.I A 2 5lrr__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 15.253800000000002;21.35485;112.64375000000003 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 28 13 1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_154_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrophobic_contacts;1.A_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_122_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.Y A 5 1.A_64_62;1.A_154_152;1.A_66_64;1.A_67_65;1.A_146_144;1.A_130_128;1.A_62_60;1.A_122_120 1.A_41_39;1.A_60_58;1.A_61_59;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_115_113;1.A_119_117;1.A_122_120;1.A_123_121;1.A_126_124;1.A_127_125;1.A_130_128;1.A_146_144;1.A_149_147;1.A_150_148;1.A_153_151;1.A_154_152;1.A_166_164;1.A_224_222;1.A_225_223;1.A_229_227;1.A_232_230 15.0 0.75 18.0 0.77 23.0 Pass GSH -1239724 153 5LRR__L__GSH 0.954 0.122 41.53 1.0 20.0 1.0 B 301.0 L 2.0 . True 0.132;0.187;0.155;0.104;0.134;0.118;0.14;0.147;0.095;0.091;0.145;0.113;0.125;0.143;0.132;0.153;0.139;0.126;0.138;0.139;0.105;0.095;0.122;0.117;0.121;0.152;0.11;0.115;0.19;0.184;0.125;0.13;0.153;0.133;0.152;0.182;0.166;0.193;0.203;0.149;0.154;0.114;0.174;0.136;0.128;0.113;0.112;0.106;0.131;0.138;0.138;0.174;0.127;0.162;0.174;0.186;0.12;0.113;0.116;0.17 0.167;1.179;0.717;-0.397;0.333;-0.048;0.232;0.619;-0.571;-0.41;0.346;-0.12;-0.505;0.292;0.048;0.494;-0.061;0.175;0.429;-0.314;-0.174;-0.392;0.035;-0.135;-0.145;0.49;-0.163;-0.417;1.303;1.119;-0.269;-0.437;0.147;0.188;0.511;1.359;0.75;1.3;0.563;0.593;0.653;-0.432;0.917;0.162;-0.01;-0.12;-0.121;-0.357;0.281;0.192;0.272;0.917;0.293;0.862;1.076;1.844;0.032;-0.058;-0.065;0.111 0.945;0.974;0.969;0.883;0.962;0.954;0.964;0.939;0.953;0.971;0.964;0.967;0.967;0.971;0.936;0.955;0.964;0.948;0.955;0.938;0.946;0.974;0.938;0.952;0.975;0.931;0.939;0.918;0.944;0.95;0.963;0.968;0.958;0.983;0.979;0.956;0.966;0.953;0.934;0.977;0.986;0.969;0.903;0.96;0.972;0.975;0.977;0.974;0.961;0.885;0.967;0.966;0.971;0.974;0.979;0.976;0.957;0.95;0.967;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.63;35.73;36.93;37.63;38.55;41.5;36.08;43.95;42.87;46.26;49.8;49.8;49.8;43.3;43.3;43.3;31.76;37.32;34.31;34.47;35.55;36.58;39.83;39.03;38.11;44.78;42.65;42.65;43.9;47.79;47.79;47.79;46.83;46.83;46.83;32.71;34.82;37.84;27.16;33.87;37.94;35.67;38.52;40.05;39.82;38.99;39.25;41.79;40.65;40.65;42.81;46.22;48.06;47.79;46.79;61.21;60.29;60.25;56.84;60.65;65.11;62.51;62.74;72.35;72.78;72.78;75.29;75.29;55.18;53.87;54.78;52.1;55.02;66.21;64.64;66.03;66.03;66.03;46.06;49.02;51.82;52.28;48.64;46.58;48.71;47.75;48.41;47.48;47.56;55.27;58.83;58.37;58.37;58.45;57.3;58.09;56.97;57.07;49.29;47.96;45.7;46.62;47.7;49.03;49.08;44.03;59.15;57.55;57.24;57.24;58.83;58.89;58.89;58.89;52.84;52.84;52.84;47.37;50.96;48.39;47.95;50.69;50.41;50.77;51.69;55.61;57.39;57.52;63.72;56.84;61.15;60.83;60.83;60.92;62.03;66.73;68.86;76.46;51.68;53.7;53.96;57.08;55.91;62.1;71.55;63.88;62.01;64.44;67.1;67.1;50.61;49.85;48.6;47.83;60.73;59.82;59.82;45.17;43.39;41.7;46.25;46.13;45.03;44.75;50.42;54.21;52.06;55.36;54.03;54.03;53.7;53.7;53.7;60.5;60.5;60.5;38.99;39.79;39.33;34.66;40.85;43.7;43.34;46.78;47.75;49.02;52.44;52.01;52.01;52.01;38.28;38.88;38.35;40.0;39.53;44.01;45.81;45.7;46.34;45.93;46.66;47.43;47.43;52.81;52.81;54.97;54.97;54.84;54.84;55.6;55.6;55.6;36.87;37.15;38.13;37.19;36.62;37.76;44.11;35.92;44.24;44.58;43.94;43.94;45.31;52.93;52.93;52.93;43.11;43.11;43.11;32.9;36.05;37.84;34.98;34.08;44.42;38.27;42.38;39.48;43.26;40.89;40.89;50.85;50.85;35.67;37.54;36.44;39.91;37.0;39.59;38.23;38.83;42.81;45.05;44.4;44.4;47.51;45.88;45.88;45.88;46.6;46.6;46.6;35.13;34.57;38.41;33.55;37.28;35.51;36.15;35.58;32.62;42.16;41.49;44.74;44.74;42.61;42.61;39.14;39.14;33.6;37.71;37.56;36.62;35.68;37.75;37.56;40.98;34.19;39.3;38.68;43.47;40.32;45.26;42.81;42.81;45.08;49.18;41.02;47.16;52.16;36.41;39.49;42.53;41.15;37.71;33.27;34.12;32.24;32.76;33.78;34.86;38.93;43.69;47.38;45.25;45.25;40.95;38.68;39.31;40.54;46.71;39.62;41.11;43.22;41.2;44.83;48.01;50.65;52.41;66.84;47.55;49.33;53.79;53.79;57.62;57.62;60.78;60.78;62.89;62.89;80.21;80.21;80.21;46.11;46.22;45.37;43.25;55.33;55.46;55.46;44.01;46.98;44.62;47.28;44.7;52.81;56.38;53.64;53.64;53.64;43.96;42.41;43.36;44.29;40.96;38.1;42.86;34.03;42.98;38.32;39.44;52.75;50.89;49.16;49.16;51.43;40.83;51.57;45.98;47.33;41.39;42.01;40.93;43.1;44.3;45.03;42.02;49.66;50.42;53.16;54.04;54.04;54.04;50.43;50.43;50.43;38.31;38.89;41.12;41.0;36.7;39.86;37.52;39.81;45.97;46.67;44.04;47.83;47.83;45.02;45.02;45.02;47.78;47.78;47.78;46.34;49.75;50.97;51.95;48.95;47.0;47.46;56.5;55.61;59.69;58.74;56.4;56.4;56.95;56.95;56.95;67.8;67.8;67.8;44.43;43.35;46.71;40.97;43.87;46.98;48.2;46.01;47.15;47.12;49.8;48.15;53.32;52.02;52.64;52.64;57.84;55.21;56.57;56.54;57.77;36.45;41.23;40.49;41.24;44.92;45.85;46.41;54.78;46.51;43.74;49.47;53.91;53.91;55.02;55.02;55.81;55.81;37.14;41.42;39.28;38.23;42.58;49.01;48.63;44.57;49.71;51.1;58.81;58.35;58.35;58.35;35.64;35.41;35.88;35.89;37.82;46.94;50.53;58.26;42.76;42.49;45.39;45.39;56.33;60.63;60.63;60.63;69.91;69.91;69.91;29.9;37.98;31.95;31.26;35.73;37.72;37.94;39.82;38.05;35.88;45.57;42.88;42.88;45.26;45.26;45.65;45.65;31.52;37.39;33.34;36.45;36.82;39.45;43.96;53.98;59.83;37.82;44.86;44.18;44.18;47.34;47.34;52.75;52.75;64.78;64.78;71.8;71.8;71.8;33.96;36.99;38.34;33.2;36.15;36.53;41.23;37.97;38.7;40.75;44.39;43.38;43.38;43.83;43.83;46.44;46.44;28.2;32.55;33.86;34.25;35.3;34.09;36.06;33.84;39.06;42.36;40.91;40.91;40.91;43.27;43.27;43.27;32.7;35.72;36.68;34.34;33.95;37.09;39.24;42.86;40.73;40.73;44.51;34.07;34.65;34.28;32.44;37.01;36.38;40.97;36.71;40.01;39.47;38.15;46.39;40.88;41.58;44.42;44.42;49.16;44.05;48.01;47.37;55.66;32.04;36.56;33.49;33.05;32.12;32.75;38.45;43.87;38.55;38.55;39.29;34.37;35.32;31.99;34.24;35.62;37.0;40.72;37.29;41.24;42.38;42.75;42.75;44.39;48.86;48.86;48.86;44.75;44.75;44.75;32.91;33.68;33.3;35.09;36.32;42.81;37.69;35.98;39.74;39.49;40.41;43.59;43.59;51.37;51.37;45.22;45.22;43.18;43.18;47.69;47.69;47.69;33.39;36.24;37.2;42.08;35.7;33.82;34.27;33.34;33.55;32.69;32.89;40.07;43.49;42.84;42.84;41.12;40.0;40.26;39.23;39.47;29.86;32.52;31.93;30.32;35.83;39.03;39.03;32.93;31.21;32.67;30.99;32.55;33.21;36.45;32.76;36.73;39.51;37.46;39.06;39.06;39.85;39.85;44.08;44.08;29.05;35.28;33.23;31.58;29.42;39.22;45.25;40.43;34.86;42.34;35.3;35.3;47.07;54.3;54.3;54.3;48.52;48.52;48.52;32.02;35.05;35.66;34.42;31.89;30.31;34.59;34.39;38.42;42.06;38.27;36.38;36.38;41.5;41.5;41.5;41.27;41.27;41.27;35.52;36.95;39.21;41.26;40.12;38.13;36.7;41.54;42.62;44.35;48.14;48.14;45.75;44.04;44.04;44.04;49.85;49.85;49.85;35.02;36.56;37.22;41.47;37.57;40.21;35.41;42.03;43.87;45.08;48.25;42.49;42.49;42.49;34.6;38.15;38.95;38.76;35.14;35.17;35.83;34.86;34.47;35.99;34.57;34.75;41.52;45.78;42.17;42.17;43.0;41.83;41.36;43.19;41.71;37.44;41.68;41.35;43.43;41.13;42.2;40.06;44.92;50.02;49.36;50.64;50.64;50.64;48.07;48.07;48.07;38.75;44.8;42.98;45.15;43.81;42.45;42.29;43.93;45.18;41.94;42.88;44.44;46.5;53.76;52.57;52.57;50.75;52.71;54.22;50.33;53.33;57.13;62.5;69.35;68.29;57.8;55.83;49.33;50.08;68.55;75.0;69.36;69.36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A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_A:VAL.124-.;5LRR_A:LEU.128-.;5LRR_A:PHE.131-.;5LRR_B:ASN.2-.;5LRR_B:ALA.5-.;5LRR_B:PHE.40-.;5LRR_B:LEU.41-.;5LRR_B:TYR.42-.;5LRR_B:ASP.43-.;5LRR_B:GLY.44-.;5LRR_B:ILE.45-.;5LRR_B:THR.46-.;5LRR_B:LYS.47-.;5LRR_B:LEU.48-.;5LRR_B:ASN.59-.;5LRR_B:LEU.60-.;5LRR_B:GLN.61-.;5LRR_B:TYR.62-.;5LRR_B:TYR.63-.;5LRR_B:LYS.64-.;5LRR_B:GLY.65-.;5LRR_B:ALA.66-.;5LRR_B:PHE.67-.;5LRR_B:VAL.68-.;5LRR_B:ILE.69-.;5LRR_B:ILE.88-.;5LRR_B:TYR.115-.;5LRR_B:GLN.118-.;5LRR_B:THR.119-.;5LRR_B:LEU.120-.;5LRR_B:GLN.121-.;5LRR_B:LYS.122-.;5LRR_B:GLN.123-.;5LRR_B:VAL.124-.;5LRR_B:SER.125-.;5LRR_B:TYR.126-.;5LRR_B:SER.127-.;5LRR_B:LEU.128-.;5LRR_B:LYS.130-.;5LRR_B:PHE.134-.;5LRR_B:GLY.145-.;5LRR_B:GLN.146-.;5LRR_B:LEU.148-.;5LRR_B:ILE.149-.;5LRR_B:LEU.150-.;5LRR_B:THR.151-.;5LRR_B:TYR.152-.;5LRR_B:VAL.153-.;5LRR_B:TYR.154-.;5LRR_B:LEU.166-.;5LRR_B:SER.177-.;5LRR_B:LEU.221-.;5LRR_B:TRP.224-.;5LRR_B:PHE.225-.;5LRR_B:ALA.228-.;5LRR_B:CYS.229-.;5LRR_B:PRO.230-.;5LRR_B:ALA.231-.;5LRR_B:THR.232-.;5LRR_B:LYS.235-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 35.0 20.0 0.0 False 44.52;48.04;47.99;53.88;47.23;40.92;41.91;40.08;39.74;41.33;42.58;38.0;39.7;40.34;42.1;38.37;37.2;36.14;37.17;33.44;53.43;53.43;57.65;49.1;49.1;50.29;50.29;49.6;51.09;48.41;48.41;50.52;46.04;44.64;44.64 44.52000045776367;48.040000915527344;47.9900016784668;53.880001068115234;47.22999954223633;40.92000198364258;41.90999984741211;40.08000183105469;39.7400016784668;41.32999801635742;42.58000183105469;38.0;39.70000076293945;40.34000015258789;42.099998474121094;38.369998931884766;37.20000076293945;36.13999938964844;37.16999816894531;33.44000244140625;53.43000030517578;53.43000030517578;57.64999771118164;49.099998474121094;49.099998474121094;50.290000915527344;50.290000915527344;49.599998474121094;51.09000015258789;48.40999984741211;48.40999984741211;50.52000045776367;46.040000915527344;44.63999938964844;44.63999938964844 49.064998626708984;48.03999900817871;48.0099983215332;46.790000915527344;48.14999771118164;46.599998474121094;47.30500030517578;44.42000198364258;44.44000244140625;42.980003356933594;41.58000183105469;41.92500114440918;42.40999984741211;41.21500015258789;40.82999801635742;41.540000915527344;41.510000228881836;41.5;41.94000244140625;41.07499885559082;49.064998626708984;48.599998474121094;48.06999969482422;46.220001220703125;45.25;47.5;45.25;42.980003356933594;41.540000915527344;40.880001068115234;41.22999954223633;39.90999984741211;41.470001220703125;41.32999801635742;42.060001373291016 False 35.0 20.0 0.0 1.5801475048065186 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_L 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__1__1.B__1.L 5lrr 1 artifact 28 13 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.L B 2 5lrr__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 38.83579999999999;20.54175;104.42580000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 28 13 1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:hydrophobic_contacts;1.B_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_2_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_2_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.Z B 5 1.B_66_64;1.B_126_124;1.B_2_0;1.B_64_62;1.B_130_128;1.B_62_60;1.B_146_144;1.B_154_152;1.B_122_120;1.B_67_65 1.B_2_0;1.B_41_39;1.B_60_58;1.B_61_59;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_115_113;1.B_119_117;1.B_122_120;1.B_123_121;1.B_124_122;1.B_126_124;1.B_127_125;1.B_130_128;1.B_146_144;1.B_149_147;1.B_150_148;1.B_153_151;1.B_154_152;1.B_166_164;1.B_224_222;1.B_225_223;1.B_229_227;1.B_232_230 15.0 0.67 18.0 0.97 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['107.63', '107.54'] ['40.03', '40.45'] ['7.49', '6.24'] ['1.05', '1.40'] ['-137.53', '42.83'] Pass GSH -1239727 156 5LRR__O__GSH 0.93 0.139 49.25 1.0 20.0 1.0 C 301.0 O 2.0 . True 0.307;0.122;0.129;0.114;0.13;0.161;0.097;0.118;0.114;0.134;0.166;0.15;0.205;0.178;0.153;0.136;0.121;0.107;0.149;0.134;0.116;0.14;0.144;0.098;0.104;0.113;0.156;0.123;0.168;0.172;0.196;0.156;0.172;0.169;0.151;0.129;0.188;0.135;0.202;0.16;0.174;0.128;0.126;0.107;0.135;0.132;0.142;0.226;0.172;0.165;0.154;0.13;0.1;0.135;0.102;0.149;0.189 2.825;0.11;0.18;-0.292;0.26;0.434;-0.309;-0.207;-0.102;-0.382;0.756;0.333;1.542;0.518;0.746;0.387;-0.56;-0.14;0.612;0.283;-0.155;0.244;0.326;-0.416;-0.58;-0.12;0.554;-0.298;0.084;0.429;1.458;0.579;1.148;0.802;-0.149;0.18;1.226;-0.12;1.482;0.654;0.917;0.157;0.175;-0.337;0.366;0.071;0.34;1.966;1.323;0.924;0.704;0.563;-0.319;0.351;-0.323;0.51;1.22 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;9;13;9;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;9;13;10;8;9;10;10;10;8;7;13;7;10;12;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8;8;9 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;7;8 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_C:ASN.2-.;5LRR_C:ALA.5-.;5LRR_C:PHE.40-.;5LRR_C:LEU.41-.;5LRR_C:TYR.42-.;5LRR_C:ASP.43-.;5LRR_C:GLY.44-.;5LRR_C:ILE.45-.;5LRR_C:THR.46-.;5LRR_C:LYS.47-.;5LRR_C:LEU.48-.;5LRR_C:ASN.59-.;5LRR_C:LEU.60-.;5LRR_C:GLN.61-.;5LRR_C:TYR.62-.;5LRR_C:TYR.63-.;5LRR_C:LYS.64-.;5LRR_C:GLY.65-.;5LRR_C:ALA.66-.;5LRR_C:PHE.67-.;5LRR_C:VAL.68-.;5LRR_C:ILE.69-.;5LRR_C:ILE.88-.;5LRR_C:TYR.115-.;5LRR_C:GLN.118-.;5LRR_C:THR.119-.;5LRR_C:LEU.120-.;5LRR_C:GLN.121-.;5LRR_C:LYS.122-.;5LRR_C:GLN.123-.;5LRR_C:VAL.124-.;5LRR_C:SER.125-.;5LRR_C:TYR.126-.;5LRR_C:SER.127-.;5LRR_C:LYS.130-.;5LRR_C:PHE.134-.;5LRR_C:GLY.145-.;5LRR_C:GLN.146-.;5LRR_C:LEU.148-.;5LRR_C:ILE.149-.;5LRR_C:LEU.150-.;5LRR_C:THR.151-.;5LRR_C:TYR.152-.;5LRR_C:VAL.153-.;5LRR_C:TYR.154-.;5LRR_C:LEU.166-.;5LRR_C:SER.177-.;5LRR_C:LEU.221-.;5LRR_C:TRP.224-.;5LRR_C:PHE.225-.;5LRR_C:ALA.228-.;5LRR_C:CYS.229-.;5LRR_C:PRO.230-.;5LRR_C:ALA.231-.;5LRR_C:THR.232-.;5LRR_D:VAL.124-.;5LRR_D:LEU.128-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 35.0 20.0 0.0 False 52.58;52.51;54.55;51.85;59.6;50.31;49.48;46.79;41.75;49.7;49.01;47.68;49.24;51.0;50.22;47.82;44.75;44.84;44.28;46.94;63.1;63.1;63.01;60.37;60.37;59.37;59.37;59.64;58.82;61.21;61.21;60.26;57.39;53.71;53.71 52.58000183105469;52.5099983215332;54.54999923706055;51.849998474121094;59.599998474121094;50.30999755859375;49.480003356933594;46.790000915527344;41.75;49.70000076293945;49.0099983215332;47.68000030517578;49.2400016784668;51.0;50.220001220703125;47.81999969482422;44.75;44.84000015258789;44.28000259399414;46.94000244140625;63.099998474121094;63.099998474121094;63.0099983215332;60.369998931884766;60.369998931884766;59.369998931884766;59.369998931884766;59.63999938964844;58.81999969482422;61.209999084472656;61.209999084472656;60.26000213623047;57.38999938964844;53.709999084472656;53.709999084472656 54.36000061035156;53.709999084472656;53.260000228881836;53.260000228881836;52.244998931884766;52.400001525878906;52.35000038146973;50.93000030517578;49.790000915527344;50.10500144958496;49.220001220703125;49.72500038146973;50.30999755859375;49.14000129699707;48.60000038146973;49.1200008392334;49.25000190734863;49.2400016784668;48.85000228881836;49.90999984741211;55.77000045776367;54.22999954223633;54.64999961853027;52.36000061035156;51.95000076293945;51.875;51.849998474121094;50.369998931884766;49.20000076293945;48.78000259399414;49.59000205993652;48.56999969482422;48.78000259399414;49.75;49.20000076293945 False 35.0 20.0 0.0 1.4601874351501465 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_O 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__2__1.C__1.O 5lrr 2 artifact 27 13 1.C C 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.C C 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.O C 2 5lrr__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 37.094800000000006;65.16035000000001;146.61665 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 27 13 1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.C_154_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrophobic_contacts;1.C_126_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_232_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.C C 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.AA C 5 1.C_64_62;1.C_146_144;1.C_232_230;1.C_154_152;1.C_66_64;1.C_67_65;1.C_126_124;1.C_130_128;1.C_62_60;1.C_122_120 1.C_2_0;1.C_41_39;1.C_60_58;1.C_61_59;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_66_64;1.C_67_65;1.C_115_113;1.C_119_117;1.C_122_120;1.C_123_121;1.C_126_124;1.C_127_125;1.C_130_128;1.C_146_144;1.C_149_147;1.C_150_148;1.C_153_151;1.C_154_152;1.C_224_222;1.C_225_223;1.C_228_226;1.C_229_227;1.C_232_230 15.0 0.7 18.0 0.76 23.0 Pass GSH -1239728 157 5LRR__P__GSH 0.909 0.144 56.48 1.0 20.0 1.0 D 301.0 P 2.0 . True 0.196;0.204;0.171;0.174;0.189;0.239;0.179;0.322;0.153;0.22;0.169;0.117;0.149;0.179;0.18;0.193;0.168;0.129;0.121;0.15;0.073;0.147;0.143;0.146;0.147;0.153;0.149;0.136;0.124;0.12;0.169;0.136;0.149;0.14;0.15;0.14;0.131;0.135;0.136;0.122;0.185;0.105;0.085;0.14;0.22;0.101;0.084;0.212;0.122;0.128;0.131;0.242;0.11;0.128;0.17;0.261;0.372;0.378 1.458;1.522;1.048;0.714;1.355;2.452;1.018;4.319;0.312;1.766;0.838;-0.046;-0.177;1.018;0.81;1.3;0.369;0.239;0.07;-0.163;-0.713;0.574;0.469;0.45;0.387;0.51;0.662;0.305;-0.091;-0.343;0.097;-0.105;0.51;0.306;0.683;0.306;-0.423;0.304;0.349;-0.313;1.139;-0.473;-0.877;0.379;2.163;-0.458;-0.712;1.683;-0.002;-0.01;0.384;2.514;-0.113;0.517;0.907;2.693;4.667;2.96 0.981;0.946;0.95;0.731;0.918;0.932;0.932;0.853;0.896;0.906;0.92;0.929;0.937;0.961;0.957;0.968;0.956;0.949;0.905;0.874;0.958;0.962;0.956;0.973;0.941;0.941;0.93;0.939;0.936;0.925;0.933;0.96;0.967;0.928;0.944;0.959;0.959;0.928;0.972;0.943;0.939;0.942;0.962;0.923;0.889;0.965;0.927;0.743;0.932;0.971;0.938;0.833;0.884;0.787;0.849;0.678;0.703;0.821 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.24;43.12;41.99;41.24;43.84;43.98;45.91;48.29;51.74;52.61;52.78;52.78;52.78;55.09;55.09;55.09;40.98;42.24;44.15;43.16;42.13;44.1;46.35;41.57;49.18;50.69;50.56;50.56;52.92;55.62;55.62;55.62;49.89;49.89;49.89;43.34;48.39;47.46;48.93;50.13;51.48;51.87;49.89;53.38;53.33;54.12;52.0;58.07;60.15;60.15;62.24;59.87;64.05;63.99;64.94;75.8;72.89;78.96;75.91;75.76;82.15;81.3;81.66;87.47;90.91;90.91;97.99;97.99;76.48;76.72;78.89;79.11;76.71;91.77;92.07;92.06;92.06;92.06;59.56;61.53;62.4;63.64;67.77;67.19;64.2;70.92;69.35;71.68;74.28;71.47;73.84;81.32;81.32;77.04;85.11;83.22;86.02;89.13;61.67;61.89;63.21;59.94;57.55;59.04;63.01;57.24;74.01;74.27;69.06;69.06;70.85;75.61;75.61;75.61;68.68;68.68;68.68;68.77;70.3;68.07;65.81;74.07;82.45;83.18;83.75;88.93;84.84;91.36;95.59;82.53;84.36;88.88;88.88;99.81;100.51;106.72;101.81;114.7;66.78;65.95;65.92;67.69;69.51;72.16;71.11;72.14;80.14;79.14;83.41;83.41;62.39;61.83;63.47;62.3;74.87;74.2;74.2;63.73;61.08;62.1;62.05;62.27;62.19;62.66;63.76;76.48;73.29;74.73;74.63;74.63;75.19;75.19;75.19;76.51;76.51;76.51;59.24;57.27;57.88;55.76;55.0;55.25;57.79;71.09;68.72;66.0;66.31;69.35;69.35;69.35;54.72;52.76;51.37;52.29;55.45;57.47;56.36;62.42;61.6;65.66;63.32;66.55;66.55;68.97;68.97;67.63;67.63;74.91;74.91;73.92;73.92;73.92;50.76;48.13;49.81;48.44;45.69;43.93;43.35;46.2;60.92;57.76;54.82;54.82;52.71;52.01;52.01;52.01;55.44;55.44;55.44;54.27;50.97;49.55;48.25;54.74;55.95;54.99;61.25;65.12;61.17;65.69;65.69;73.5;73.5;44.33;46.79;46.59;47.76;49.85;49.88;50.45;50.81;53.2;56.15;59.82;59.82;59.85;60.54;60.54;60.54;60.97;60.97;60.97;48.08;50.18;51.44;49.03;47.15;48.15;51.1;52.18;50.06;57.7;60.22;56.58;56.58;57.78;57.78;60.07;60.07;50.1;52.57;51.52;49.8;52.84;55.82;55.12;58.64;55.92;62.02;58.49;65.1;60.12;63.09;63.4;63.4;66.14;70.37;67.1;74.42;78.12;52.5;51.2;58.74;59.4;53.08;50.53;49.35;47.41;49.73;51.35;50.95;48.19;63.0;61.44;63.7;63.7;59.21;56.89;59.67;61.62;57.83;59.0;59.94;58.79;59.99;64.3;64.76;71.45;77.6;68.13;70.8;71.93;77.16;77.16;77.72;77.72;85.75;85.75;93.12;93.12;81.76;81.76;81.76;60.97;60.87;58.9;58.49;73.16;73.05;73.05;61.02;59.75;58.63;55.99;63.88;73.23;71.7;76.65;76.65;76.65;57.48;53.55;56.65;56.31;53.86;54.67;53.98;52.93;57.04;52.49;52.16;68.98;64.25;64.63;64.63;64.78;63.52;68.45;62.99;62.59;53.82;52.37;52.48;50.33;54.88;56.99;57.81;64.58;62.84;65.85;68.39;68.39;68.39;69.38;69.38;69.38;50.97;49.65;53.07;54.22;49.26;50.26;48.21;54.84;61.17;59.58;59.11;60.31;60.31;57.86;57.86;57.86;65.81;65.81;65.81;61.79;61.61;64.34;69.3;61.45;61.38;68.98;59.31;74.15;73.94;73.74;73.65;73.65;82.78;82.78;82.78;71.18;71.18;71.18;63.52;64.2;60.93;57.8;64.56;65.54;65.85;65.92;62.43;68.14;69.49;67.7;76.22;77.04;77.48;77.48;79.02;79.11;74.91;81.77;81.24;52.44;58.49;50.08;51.94;55.18;61.61;61.04;62.92;70.19;66.22;73.93;73.25;73.25;73.25;50.24;52.62;50.96;48.12;49.79;54.55;56.4;53.03;60.29;63.15;59.75;59.75;65.46;67.68;67.68;67.68;63.64;63.64;63.64;49.21;49.55;47.5;51.33;48.94;47.44;52.01;50.51;48.8;59.05;59.46;58.73;58.73;56.93;56.93;58.56;58.56;47.62;50.94;47.52;48.65;54.53;64.28;69.36;85.65;87.21;57.15;61.13;65.44;65.44;77.13;77.13;83.23;83.23;102.78;102.78;104.65;104.65;104.65;47.49;48.42;45.22;44.51;46.47;49.65;47.34;46.98;44.53;56.98;58.11;55.76;55.76;59.57;59.57;53.43;53.43;47.46;49.6;48.34;47.14;48.79;47.84;46.03;56.95;59.52;58.55;57.4;57.4;57.4;55.24;55.24;55.24;48.14;51.24;50.04;50.29;55.03;64.27;57.77;61.49;66.04;66.04;77.12;48.14;48.94;48.62;48.14;49.23;48.24;48.35;48.33;48.4;47.79;49.53;54.28;57.77;58.73;59.08;59.08;58.02;58.0;58.08;57.34;65.14;47.5;50.57;49.45;52.23;45.91;48.51;57.0;60.69;55.09;55.09;58.21;48.24;50.9;51.2;49.12;48.67;51.55;50.57;52.35;45.81;57.89;61.08;58.41;58.41;61.86;61.86;60.68;60.68;62.82;62.82;54.97;54.97;54.97;53.36;57.27;59.35;58.72;54.59;53.43;54.27;54.94;54.73;56.44;54.54;64.03;68.73;65.51;65.51;65.12;65.93;65.67;67.73;65.45;59.42;57.65;56.3;55.31;71.31;69.18;69.18;56.23;59.11;57.81;58.08;57.4;59.88;60.12;60.0;57.66;67.47;70.94;68.88;68.88;71.86;71.86;69.19;69.19;58.14;59.3;61.24;61.93;59.22;63.87;67.77;62.78;69.77;71.17;71.07;71.07;76.64;81.32;81.32;81.32;75.34;75.34;75.34;57.8;61.84;65.07;62.91;58.95;61.39;57.52;55.76;69.36;74.21;70.74;73.66;73.66;69.02;69.02;69.02;66.91;66.91;66.91;62.04;64.33;67.41;66.61;65.96;64.71;67.24;63.52;74.45;77.2;79.16;79.16;77.65;80.69;80.69;80.69;76.22;76.22;76.22;65.68;67.75;69.46;72.92;67.15;64.48;74.14;78.81;81.3;80.58;77.38;88.97;88.97;88.97;69.61;72.25;71.53;79.48;74.36;70.84;82.34;69.32;81.81;74.85;78.37;72.88;83.54;86.7;89.23;89.23;98.8;83.18;98.17;89.82;87.45;70.42;71.5;69.57;70.7;68.2;66.02;69.79;84.5;85.81;81.84;79.22;79.22;79.22;83.75;83.75;83.75;68.43;71.61;74.55;74.98;72.41;69.9;67.21;67.56;67.05;66.22;65.27;61.06;82.12;85.93;86.89;86.89;80.66;81.07;80.46;79.47;73.27;88.78;93.3;97.07;91.82;91.22;81.73;78.29;75.23;106.54;111.96;109.46;109.46;98.08;93.95;93.95;93.95;90.28;90.28;90.28;58.16;61.14;62.41;59.72;58.69;59.62;69.79;73.36;70.42;70.42;71.55;52.12;53.85;54.23;53.85;53.6;52.59;49.56;52.29;62.54;64.62;64.31;64.31;63.1;59.48;59.48;59.48;62.75;62.75;62.75;56.58;56.03;59.0;63.3;54.9;54.52;54.74;53.3;59.73;53.81;58.24;55.41;59.29;57.79;67.9;67.24;65.89;65.89;65.68;71.67;69.89;66.5;71.15;69.35;59.97;65.61;71.8;73.99;66.33;71.35;77.04;73.07;78.08;71.7;76.05;71.96;78.74;79.59;79.59;92.45;87.68;93.69;86.04;91.26;76.12;76.37;80.09;78.49;75.24;91.35;91.65;90.29;90.29;90.29;80.92;87.91;90.08;90.82;90.35;91.66;97.1;105.49;108.42;108.42;109.99;94.2;93.34;94.62;94.82;92.22;91.35;88.76;112.01;110.66;110.66;109.62;109.62;106.51;106.51;95.15;99.6;102.87;102.08;95.75;114.18;119.52;114.9;114.9;114.9;103.92;103.54;102.92;101.85;102.78;98.24;96.5;124.7;124.25;123.34;117.89;115.81;115.81;115.81;108.72;109.08;104.71;105.64;104.34;108.76;106.54;99.72;93.37;130.47;130.9;125.21;125.21;130.51;130.51;127.85;127.85;119.66;119.66;112.04;112.04;112.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;12;9;6;12;9;13;9;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;9;13;8;9;10;10;10;8;7;13;7;10;12;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8;10 7;8;11;8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;9 7;8;11;8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_C:VAL.124-.;5LRR_C:LEU.128-.;5LRR_C:PHE.131-.;5LRR_D:ASN.2-.;5LRR_D:ALA.5-.;5LRR_D:PHE.40-.;5LRR_D:LEU.41-.;5LRR_D:TYR.42-.;5LRR_D:ASP.43-.;5LRR_D:GLY.44-.;5LRR_D:ILE.45-.;5LRR_D:THR.46-.;5LRR_D:LYS.47-.;5LRR_D:LEU.48-.;5LRR_D:ASN.59-.;5LRR_D:LEU.60-.;5LRR_D:GLN.61-.;5LRR_D:TYR.62-.;5LRR_D:TYR.63-.;5LRR_D:LYS.64-.;5LRR_D:GLY.65-.;5LRR_D:ALA.66-.;5LRR_D:PHE.67-.;5LRR_D:VAL.68-.;5LRR_D:ILE.69-.;5LRR_D:ILE.88-.;5LRR_D:TYR.115-.;5LRR_D:THR.119-.;5LRR_D:LEU.120-.;5LRR_D:GLN.121-.;5LRR_D:LYS.122-.;5LRR_D:GLN.123-.;5LRR_D:VAL.124-.;5LRR_D:SER.125-.;5LRR_D:TYR.126-.;5LRR_D:SER.127-.;5LRR_D:LYS.130-.;5LRR_D:PHE.134-.;5LRR_D:GLY.145-.;5LRR_D:GLN.146-.;5LRR_D:LEU.148-.;5LRR_D:ILE.149-.;5LRR_D:LEU.150-.;5LRR_D:THR.151-.;5LRR_D:TYR.152-.;5LRR_D:VAL.153-.;5LRR_D:TYR.154-.;5LRR_D:LEU.166-.;5LRR_D:SER.177-.;5LRR_D:LEU.221-.;5LRR_D:TRP.224-.;5LRR_D:PHE.225-.;5LRR_D:ALA.228-.;5LRR_D:CYS.229-.;5LRR_D:PRO.230-.;5LRR_D:ALA.231-.;5LRR_D:THR.232-.;5LRR_D:LYS.235-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 35.0 20.0 0.0 False 58.88;63.66;62.35;59.31;68.0;59.22;57.39;55.51;55.43;53.08;52.7;52.76;54.55;53.51;52.66;51.61;56.09;55.53;50.95;56.47;70.66;70.66;76.4;71.06;71.06;68.87;68.87;63.69;63.24;64.22;64.22;63.2;61.93;67.3;67.3 58.880001068115234;63.65999984741211;62.349998474121094;59.30999755859375;68.0;59.220001220703125;57.38999938964844;55.5099983215332;55.43000030517578;53.08000183105469;52.70000076293945;52.76000213623047;54.54999923706055;53.5099983215332;52.65999984741211;51.6099967956543;56.09000015258789;55.529998779296875;50.95000076293945;56.470001220703125;70.65999603271484;70.65999603271484;76.4000015258789;71.05999755859375;71.05999755859375;68.87000274658203;68.87000274658203;63.689998626708984;63.2400016784668;64.2199935913086;64.2199935913086;63.20000076293945;61.93000030517578;67.30000305175781;67.30000305175781 68.45000457763672;68.68000030517578;68.87000274658203;66.5;70.80000305175781;65.74499893188477;64.26499938964844;61.25000190734863;61.44000244140625;60.119998931884766;59.08000183105469;61.44000244140625;63.32000160217285;58.810001373291016;56.88999938964844;60.68000030517578;63.0;62.81999969482422;60.06999969482422;64.2599983215332;66.95999526977539;65.8800048828125;70.69999694824219;67.17500305175781;66.5;63.380001068115234;63.689998626708984;61.060001373291016;58.92500114440918;57.82999801635742;59.08000183105469;56.95000076293945;59.345001220703125;63.2400016784668;64.31500244140625 False 35.0 20.0 0.0 1.4657588005065918 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_P 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__2__1.D__1.P 5lrr 2 artifact 28 12 1.D D 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.D D 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.P D 2 5lrr__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 12.53345;66.0714;141.5885 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 12 1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.D_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.D_154_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrophobic_contacts;1.D_126_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.D D 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.BA D 5 1.D_66_64;1.D_126_124;1.D_64_62;1.D_130_128;1.D_62_60;1.D_146_144;1.D_154_152;1.D_122_120;1.D_67_65 1.D_2_0;1.D_41_39;1.D_60_58;1.D_61_59;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_66_64;1.D_67_65;1.D_115_113;1.D_119_117;1.D_122_120;1.D_123_121;1.D_126_124;1.D_127_125;1.D_130_128;1.D_146_144;1.D_149_147;1.D_150_148;1.D_153_151;1.D_154_152;1.D_166_164;1.D_224_222;1.D_225_223;1.D_228_226;1.D_229_227;1.D_232_230 15.0 0.74 18.0 0.64 23.0 Pass GSH -1239730 159 5LRR__R__GSH 0.682 0.294 70.53 1.0 20.0 1.0 E 301.0 R 2.0 . 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L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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5LRR_E:ASN.2-.;5LRR_E:GLN.4-.;5LRR_E:ALA.5-.;5LRR_E:PHE.40-.;5LRR_E:LEU.41-.;5LRR_E:TYR.42-.;5LRR_E:GLY.44-.;5LRR_E:ILE.45-.;5LRR_E:THR.46-.;5LRR_E:LYS.47-.;5LRR_E:GLN.61-.;5LRR_E:TYR.62-.;5LRR_E:TYR.63-.;5LRR_E:LYS.64-.;5LRR_E:GLY.65-.;5LRR_E:ALA.66-.;5LRR_E:PHE.67-.;5LRR_E:VAL.68-.;5LRR_E:ILE.69-.;5LRR_E:ILE.88-.;5LRR_E:TYR.115-.;5LRR_E:GLN.118-.;5LRR_E:THR.119-.;5LRR_E:LEU.120-.;5LRR_E:GLN.121-.;5LRR_E:LYS.122-.;5LRR_E:GLN.123-.;5LRR_E:VAL.124-.;5LRR_E:SER.125-.;5LRR_E:TYR.126-.;5LRR_E:SER.127-.;5LRR_E:LYS.130-.;5LRR_E:GLY.145-.;5LRR_E:GLN.146-.;5LRR_E:LEU.148-.;5LRR_E:ILE.149-.;5LRR_E:LEU.150-.;5LRR_E:TYR.152-.;5LRR_E:VAL.153-.;5LRR_E:TYR.154-.;5LRR_E:LEU.166-.;5LRR_E:LEU.169-.;5LRR_E:GLU.173-.;5LRR_E:LEU.174-.;5LRR_E:SER.177-.;5LRR_E:LEU.221-.;5LRR_E:TRP.224-.;5LRR_E:PHE.225-.;5LRR_E:ALA.228-.;5LRR_E:CYS.229-.;5LRR_E:PRO.230-.;5LRR_E:ALA.231-.;5LRR_E:THR.232-.;5LRR_E:TRP.233-.;5LRR_F:VAL.124-.;5LRR_F:LEU.128-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 35.0 20.0 0.0 False 66.04;81.8;81.11;72.64;87.41;72.4;62.15;63.32;50.38;77.24;71.29;74.42;71.84;61.3;63.63;70.57;69.43;70.98;68.63;74.09;79.25;79.25;98.16;86.88;86.88;74.59;74.59;92.69;85.55;73.56;73.56;76.35;84.68;83.31;83.31 66.04000091552734;81.80000305175781;81.11000061035156;72.63999938964844;87.41000366210938;72.4000015258789;62.14999771118164;63.31999969482422;50.380001068115234;77.23999786376953;71.28999328613281;74.41999816894531;71.84000396728516;61.29999923706055;63.62999725341797;70.56999969482422;69.43000030517578;70.9800033569336;68.62999725341797;74.08999633789062;79.25;79.25;98.15999603271484;86.8800048828125;86.8800048828125;74.58999633789062;74.58999633789062;92.68999481201172;85.55000305175781;73.55999755859375;73.55999755859375;76.35000610351562;84.68000030517578;83.31000518798828;83.31000518798828 51.2400016784668;52.635000228881836;51.849998474121094;48.72999954223633;52.95000076293945;51.66999816894531;49.619998931884766;49.619998931884766;49.09000015258789;50.10000228881836;51.380001068115234;52.709999084472656;52.58000183105469;49.72999954223633;48.53000259399414;54.599998474121094;54.545000076293945;55.139997482299805;55.12999725341797;55.64999771118164;50.380001068115234;50.380001068115234;53.64999771118164;52.85499954223633;52.58000183105469;48.65999984741211;48.349998474121094;50.86000061035156;51.380001068115234;49.900001525878906;49.6099967956543;48.110002517700195;53.35500144958496;54.5;54.5 False 35.0 20.0 0.0 1.467426061630249 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False False 5LRR_GSH_R 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__3__1.E__1.R 5lrr 3 artifact 31 8 1.E E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.E E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.R E 2 5lrr__3__1.R 1 R GSH SMALLMOLECULE cofactor 11 35.35090000000001;22.265800000000002;156.7987 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 31 8 1.E_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.E_146_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.E_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_67_type:hydrophobic_contacts;1.E_122_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.E_122_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.E_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.E E 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.CA E 5 1.E_64_62;1.E_66_64;1.E_67_65;1.E_146_144;1.E_62_60;1.E_122_120 1.E_2_0;1.E_5_3;1.E_41_39;1.E_45_43;1.E_61_59;1.E_62_60;1.E_63_61;1.E_64_62;1.E_65_63;1.E_66_64;1.E_67_65;1.E_68_66;1.E_69_67;1.E_88_86;1.E_115_113;1.E_119_117;1.E_122_120;1.E_123_121;1.E_126_124;1.E_146_144;1.E_149_147;1.E_150_148;1.E_153_151;1.E_154_152;1.E_166_164;1.E_177_175;1.E_224_222;1.E_225_223;1.E_228_226;1.E_229_227;1.E_232_230 15.0 0.74 18.0 0.69 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '2242', '2112', '117', '285', '285'] ['48.60', '48.84', '58.83', '72.26', '71.85', '25.10', '62.87', '62.70'] ['34.74', '30.81', '44.45', '29.08', '29.87', '18.57', '19.35', '18.78'] ['6.29', '0.01', '5.97', '0.01', '0.09', '4.21', '16.22', '16.54'] ['3.64', '2.66', '2.38', '2.94', '3.46', '2.56', '0.00', '0.00'] ['-48.21', '131.27', '34.50', '115.70', '-64.93', '-42.29', '-65.90', '114.60'] Fail GSH -1239732 161 5LRR__T__GSH 0.876 0.15 67.56 1.0 20.0 1.0 F 301.0 T 2.0 . True 0.159;0.137;0.144;0.191;0.137;0.144;0.13;0.189;0.169;0.128;0.135;0.11;0.119;0.104;0.152;0.124;0.119;0.094;0.136;0.105;0.123;0.115;0.107;0.105;0.159;0.122;0.091;0.127;0.147;0.212;0.144;0.159;0.147;0.164;0.136;0.107;0.125;0.113;0.085;0.148;0.117;0.159;0.134;0.116;0.171;0.326;0.085;0.139;0.158;0.12;0.144;0.171 0.712;0.171;0.49;0.984;0.388;0.49;0.03;1.507;0.556;0.214;0.141;-0.176;-0.588;-0.494;0.474;-0.283;0.027;-0.501;-0.355;-0.174;0.128;-0.11;-0.337;-0.473;0.633;0.091;-0.527;-0.03;0.058;0.686;0.013;0.712;0.426;0.979;0.238;-0.752;0.097;-0.039;-0.862;0.393;-0.227;0.615;0.345;-0.155;1.127;3.982;-0.877;0.568;0.779;0.072;0.883;0.952 0.969;0.958;0.945;0.761;0.843;0.943;0.956;0.933;0.87;0.908;0.933;0.97;0.969;0.97;0.924;0.892;0.918;0.961;0.922;0.922;0.955;0.935;0.968;0.97;0.949;0.948;0.945;0.964;0.962;0.917;0.943;0.935;0.949;0.908;0.958;0.954;0.94;0.972;0.932;0.968;0.964;0.953;0.935;0.937;0.916;0.872;0.941;0.916;0.878;0.924;0.843;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.29;35.37;34.06;37.13;39.88;41.7;38.45;39.95;42.45;47.85;50.05;50.05;50.05;46.15;46.15;46.15;37.81;34.38;35.37;31.15;37.71;37.15;41.95;41.03;45.37;41.26;45.25;45.25;44.58;50.34;50.34;50.34;49.24;49.24;49.24;36.55;39.79;38.63;37.75;40.69;44.27;44.97;44.59;47.29;49.57;46.29;43.86;47.75;48.82;48.82;53.97;53.51;56.75;59.48;55.54;70.92;73.48;74.64;77.45;78.87;86.22;86.11;80.46;88.17;94.65;94.65;96.55;96.55;68.4;68.15;67.41;64.75;72.08;82.08;81.78;86.5;86.5;86.5;44.46;47.0;47.82;49.56;50.76;54.93;55.81;54.08;58.59;56.75;57.4;53.35;56.4;60.91;60.91;66.97;64.9;70.31;68.1;68.88;48.6;52.45;56.64;55.72;52.17;57.57;56.48;54.83;58.32;62.94;62.6;62.6;69.09;67.77;67.77;67.77;65.79;65.79;65.79;57.02;59.86;60.62;63.41;61.34;65.05;66.42;65.57;70.1;69.5;71.48;80.47;68.43;71.83;73.61;73.61;79.7;78.68;84.12;83.4;96.57;58.67;61.1;58.43;61.86;64.19;68.74;69.6;75.24;70.4;73.32;77.02;77.02;58.79;62.07;59.23;61.01;70.55;74.48;74.48;57.56;58.7;55.2;55.39;60.8;61.65;57.93;64.09;69.07;70.44;72.96;73.98;73.98;69.51;69.51;69.51;76.91;76.91;76.91;53.53;49.63;51.37;46.15;52.4;50.99;50.44;64.23;59.55;62.89;61.18;60.53;60.53;60.53;48.91;50.47;44.64;45.14;49.08;53.73;55.6;62.31;65.72;58.69;60.56;58.9;58.9;64.47;64.47;66.72;66.72;74.78;74.78;78.87;78.87;78.87;44.59;43.35;44.63;45.31;42.69;39.8;40.02;44.08;53.51;52.01;51.23;51.23;47.76;48.03;48.03;48.03;52.9;52.9;52.9;53.2;49.26;56.3;55.11;48.81;47.66;50.19;47.6;63.84;59.12;58.58;58.58;57.2;60.23;60.23;60.23;57.12;57.12;57.12;55.14;59.26;56.64;51.12;63.97;60.09;60.7;56.58;63.35;66.16;71.11;76.76;76.76;72.11;72.11;76.02;76.02;58.6;55.17;55.45;56.27;54.78;59.17;62.71;64.65;64.85;63.08;65.46;79.12;70.32;66.21;65.73;65.73;75.25;77.58;77.83;75.7;94.95;53.17;53.72;57.54;59.02;50.87;51.43;55.71;52.36;54.66;51.21;57.58;62.38;63.8;64.46;61.04;61.04;66.85;62.83;65.59;61.46;74.85;61.23;60.85;63.05;66.22;65.55;68.94;71.02;79.81;81.01;73.47;73.01;78.66;78.66;82.73;82.73;85.22;85.22;95.77;95.77;97.22;97.22;97.22;63.59;61.18;61.2;66.68;76.31;73.42;73.42;60.87;61.28;63.12;66.49;59.71;73.05;73.54;71.65;71.65;71.65;59.75;57.34;54.97;53.96;61.48;61.25;66.62;60.28;65.36;61.19;62.24;71.7;68.8;73.77;73.77;79.94;72.33;78.43;73.43;74.69;56.53;49.1;50.81;51.88;49.38;46.87;55.46;67.83;58.92;59.26;56.24;56.24;56.24;66.55;66.55;66.55;46.96;46.03;42.48;41.75;46.52;46.87;43.64;45.25;56.36;55.24;55.83;56.24;56.24;52.36;52.36;52.36;54.3;54.3;54.3;52.44;56.01;59.79;61.42;55.63;52.87;55.96;59.9;62.92;67.21;66.75;63.45;63.45;67.15;67.15;67.15;71.88;71.88;71.88;55.27;55.29;55.03;54.32;56.65;56.84;55.53;57.55;54.78;57.27;58.46;60.49;66.32;66.34;67.98;67.98;66.63;69.06;65.73;68.73;72.59;51.08;49.72;47.07;47.08;56.72;58.62;53.82;61.3;59.66;68.07;70.34;64.58;64.58;64.58;45.63;43.97;44.49;41.25;44.75;43.21;45.05;44.35;54.76;52.76;53.7;53.7;51.86;54.05;54.05;54.05;53.22;53.22;53.22;42.28;45.17;42.62;44.38;39.19;40.56;48.72;45.44;45.07;50.73;54.21;47.03;47.03;48.67;48.67;54.09;54.09;45.91;47.74;48.06;48.42;55.48;66.57;74.56;80.43;84.29;55.09;57.29;66.57;66.57;79.89;79.89;89.48;89.48;96.52;96.52;101.15;101.15;101.15;46.77;46.63;42.35;40.61;49.22;49.55;51.64;56.91;52.93;56.13;55.95;59.07;59.07;59.46;59.46;63.51;63.51;46.06;45.05;44.56;42.91;46.83;48.27;45.37;55.27;54.06;56.2;57.93;57.93;57.93;54.45;54.45;54.45;44.34;45.83;44.79;42.24;44.87;47.45;53.21;55.0;53.85;53.85;56.94;44.89;45.25;45.68;45.46;50.01;52.97;56.91;54.89;59.68;54.87;61.69;62.33;53.87;54.3;60.01;60.01;68.29;65.87;71.61;65.85;74.8;42.57;46.49;44.8;44.16;43.4;50.41;51.09;55.78;52.07;52.07;60.49;46.27;47.9;48.6;49.24;48.62;49.76;47.71;51.39;54.46;55.53;57.48;58.34;58.34;59.72;59.72;57.25;57.25;61.67;61.67;65.35;65.35;65.35;52.61;56.96;56.84;57.62;53.3;51.95;54.04;52.95;54.0;55.23;53.27;63.13;68.36;63.96;63.96;64.85;63.54;64.79;66.27;63.92;55.1;57.58;56.08;57.17;66.12;69.1;69.1;56.76;59.11;59.88;60.19;57.23;67.11;61.52;62.5;55.54;68.11;70.93;68.67;68.67;80.53;80.53;66.65;66.65;57.79;60.74;59.75;60.5;60.2;61.6;65.17;58.95;69.35;72.88;72.25;72.25;73.92;78.21;78.21;78.21;70.74;70.74;70.74;56.67;60.76;60.77;60.97;56.9;55.69;57.19;52.64;68.0;72.91;68.28;66.83;66.83;68.63;68.63;68.63;63.17;63.17;63.17;59.82;63.49;66.7;69.55;63.38;66.02;64.66;66.45;71.78;76.19;76.05;76.05;79.23;77.59;77.59;77.59;79.74;79.74;79.74;65.37;68.33;67.13;69.01;63.51;66.78;72.11;67.89;73.36;69.22;76.03;73.37;78.44;82.0;76.21;76.21;86.53;81.47;88.03;83.06;88.04;66.54;73.56;71.26;71.57;70.75;68.91;70.25;79.85;88.27;84.9;82.69;82.69;82.69;84.31;84.31;84.31;71.9;74.95;79.69;84.34;76.44;77.41;75.23;75.73;75.47;80.64;78.56;69.01;86.28;89.94;91.73;91.73;90.28;90.88;90.56;96.77;82.81;97.26;105.3;112.93;117.0;107.73;93.06;89.77;87.54;116.72;126.36;129.28;129.28;111.68;107.72;107.72;107.72;105.04;105.04;105.04;54.04;56.93;58.4;55.9;55.38;53.29;52.07;52.75;64.85;68.32;66.46;66.46;63.95;62.48;62.48;62.48;63.31;63.31;63.31;57.09;60.9;59.53;59.57;58.36;53.48;52.2;53.86;51.29;53.96;58.36;58.31;60.5;59.39;68.51;73.08;70.03;70.03;62.64;61.55;70.04;69.97;72.6;71.26;57.3;61.99;68.83;69.91;61.38;61.91;61.05;62.4;57.22;62.31;58.63;68.76;74.39;73.66;73.66;73.26;74.88;68.66;74.78;70.35;65.94;68.24;68.81;63.11;67.66;79.13;81.89;81.19;81.19;81.19;71.77;77.81;80.65;81.49;76.14;79.24;86.12;93.38;91.37;91.37;95.09;85.18;82.42;79.98;80.59;78.85;80.37;81.58;102.21;98.9;94.62;96.44;97.9;97.9;97.9 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L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_E:VAL.124-.;5LRR_E:LEU.128-.;5LRR_E:PHE.131-.;5LRR_F:ASN.2-.;5LRR_F:ALA.5-.;5LRR_F:PHE.40-.;5LRR_F:LEU.41-.;5LRR_F:TYR.42-.;5LRR_F:ASP.43-.;5LRR_F:GLY.44-.;5LRR_F:ILE.45-.;5LRR_F:THR.46-.;5LRR_F:LYS.47-.;5LRR_F:LEU.48-.;5LRR_F:LEU.60-.;5LRR_F:GLN.61-.;5LRR_F:TYR.62-.;5LRR_F:TYR.63-.;5LRR_F:LYS.64-.;5LRR_F:GLY.65-.;5LRR_F:ALA.66-.;5LRR_F:PHE.67-.;5LRR_F:VAL.68-.;5LRR_F:ILE.69-.;5LRR_F:ILE.88-.;5LRR_F:TYR.115-.;5LRR_F:THR.119-.;5LRR_F:LEU.120-.;5LRR_F:GLN.121-.;5LRR_F:LYS.122-.;5LRR_F:GLN.123-.;5LRR_F:VAL.124-.;5LRR_F:SER.125-.;5LRR_F:TYR.126-.;5LRR_F:SER.127-.;5LRR_F:LYS.130-.;5LRR_F:PHE.134-.;5LRR_F:GLY.145-.;5LRR_F:GLN.146-.;5LRR_F:LEU.148-.;5LRR_F:ILE.149-.;5LRR_F:LEU.150-.;5LRR_F:TYR.152-.;5LRR_F:VAL.153-.;5LRR_F:TYR.154-.;5LRR_F:LEU.166-.;5LRR_F:LEU.221-.;5LRR_F:TRP.224-.;5LRR_F:PHE.225-.;5LRR_F:ALA.228-.;5LRR_F:CYS.229-.;5LRR_F:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False T . 2.0 35.0 20.0 0.0 False 68.63;72.9;73.5;76.54;71.57;71.12;67.28;64.36;64.76;63.07;64.55;65.44;68.45;66.91;64.0;62.02;62.35;66.13;66.58;71.12;82.36;82.36;87.48;85.34;85.34;80.73;80.73;75.69;77.46;80.29;80.29;76.8;74.42;74.82;74.82 68.62999725341797;72.9000015258789;73.5;76.54000091552734;71.56999969482422;71.1199951171875;67.27999877929688;64.36000061035156;64.75999450683594;63.06999969482422;64.55000305175781;65.44000244140625;68.45000457763672;66.91000366210938;64.0;62.02000045776367;62.349998474121094;66.12999725341797;66.58000183105469;71.1199951171875;82.36000061035156;82.36000061035156;87.4800033569336;85.34000396728516;85.34000396728516;80.72999572753906;80.72999572753906;75.68999481201172;77.45999908447266;80.28999328613281;80.28999328613281;76.80000305175781;74.41999816894531;74.81999969482422;74.81999969482422 71.6500015258789;72.5999984741211;71.6500015258789;71.70999908447266;71.1199951171875;71.61000061035156;68.6449966430664;66.57500076293945;66.7650032043457;65.72999572753906;65.44000244140625;66.2199935913086;68.28999328613281;63.119998931884766;60.5;65.72999572753906;66.56000137329102;65.56999969482422;63.86000061035156;66.6500015258789;71.69999694824219;70.55000305175781;73.41999816894531;71.56999969482422;71.56999969482422;66.64999771118164;66.7650032043457;64.75999450683594;64.58000183105469;62.2400016784668;63.30999755859375;59.06999969482422;64.85000610351562;66.56000137329102;68.28499603271484 False 35.0 20.0 0.0 1.4572794437408447 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_T 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__3__1.F__1.T 5lrr 3 artifact 25 10 1.F F 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.F F 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.T F 2 5lrr__3__1.T 1 T GSH SMALLMOLECULE cofactor 11 10.203149999999999;21.763399999999997;159.4837 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 25 10 1.F_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.F_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.F_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_67_type:hydrophobic_contacts;1.F_122_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.F F 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.DA F 5 1.F_66_64;1.F_126_124;1.F_64_62;1.F_130_128;1.F_62_60;1.F_122_120;1.F_67_65 1.F_2_0;1.F_41_39;1.F_61_59;1.F_62_60;1.F_63_61;1.F_64_62;1.F_65_63;1.F_66_64;1.F_67_65;1.F_115_113;1.F_119_117;1.F_122_120;1.F_123_121;1.F_126_124;1.F_127_125;1.F_130_128;1.F_146_144;1.F_149_147;1.F_150_148;1.F_153_151;1.F_154_152;1.F_224_212;1.F_225_213;1.F_228_216;1.F_229_217 15.0 0.72 18.0 0.79 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['49.33', '49.40'] ['35.09', '34.31'] ['4.12', '5.14'] ['3.16', '2.11'] ['43.83', '-136.28'] Pass GSH -1239734 163 5LRR__V__GSH 0.694 0.359 86.67 1.0 20.0 1.0 G 301.0 V 2.0 . True 0.142;0.079;0.143;0.141;0.119;0.097;0.222;0.16;0.241;0.197;0.146;0.132;0.16;0.176;0.195;0.164;0.096;0.152;0.25;0.151;0.132;0.122;0.141;0.113;0.172;0.119;0.159;0.156;0.153;0.108;0.139;0.132;0.131;0.132;0.164;0.127;0.117;0.17;0.131;0.117;0.09;0.126;0.122;0.13;0.147;0.234;0.134;0.118;0.097;0.182;0.154;0.103;0.132;0.169;0.1;0.155 0.206;-0.69;0.469;0.252;0.027;-0.309;1.924;0.749;1.084;1.381;0.27;0.071;0.251;1.233;1.634;0.029;-0.325;0.667;2.68;0.55;0.08;0.091;-0.031;-0.12;0.877;-0.358;-0.04;0.191;0.591;-0.241;0.45;0.169;-0.423;0.282;0.31;-0.03;-0.232;0.859;0.05;-0.046;-0.586;0.046;0.091;0.03;0.373;1.913;0.111;0.087;-0.481;1.225;1.112;-0.266;0.296;0.915;-0.419;0.631 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;9;13;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;13;10;8;9;10;10;10;8;7;13;7;10;5;10;9;9;9;9;8;13;8;13;9;9;7;9;15;12;6;7;8;6;8;12;8 8;5;11;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;8;7;12;7;12;8;8;6;8;14;11;5;6;7;5;7;11;7 8;5;11;8;12;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;12;9;7;8;9;9;9;7;6;12;6;9;4;9;8;8;8;8;7;12;7;12;8;8;6;8;14;11;5;6;7;5;7;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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5LRR_G:ASN.2-.;5LRR_G:ALA.5-.;5LRR_G:PHE.40-.;5LRR_G:LEU.41-.;5LRR_G:TYR.42-.;5LRR_G:GLY.44-.;5LRR_G:ILE.45-.;5LRR_G:THR.46-.;5LRR_G:LYS.47-.;5LRR_G:LEU.48-.;5LRR_G:ASN.59-.;5LRR_G:LEU.60-.;5LRR_G:GLN.61-.;5LRR_G:TYR.62-.;5LRR_G:TYR.63-.;5LRR_G:LYS.64-.;5LRR_G:GLY.65-.;5LRR_G:ALA.66-.;5LRR_G:PHE.67-.;5LRR_G:VAL.68-.;5LRR_G:ILE.69-.;5LRR_G:TYR.115-.;5LRR_G:GLN.118-.;5LRR_G:THR.119-.;5LRR_G:LEU.120-.;5LRR_G:GLN.121-.;5LRR_G:LYS.122-.;5LRR_G:GLN.123-.;5LRR_G:VAL.124-.;5LRR_G:SER.125-.;5LRR_G:TYR.126-.;5LRR_G:SER.127-.;5LRR_G:LYS.130-.;5LRR_G:GLY.145-.;5LRR_G:GLN.146-.;5LRR_G:LEU.147-.;5LRR_G:LEU.148-.;5LRR_G:ILE.149-.;5LRR_G:LEU.150-.;5LRR_G:THR.151-.;5LRR_G:TYR.152-.;5LRR_G:VAL.153-.;5LRR_G:TYR.154-.;5LRR_G:LEU.166-.;5LRR_G:LEU.174-.;5LRR_G:SER.177-.;5LRR_G:LEU.221-.;5LRR_G:TRP.224-.;5LRR_G:PHE.225-.;5LRR_G:ALA.228-.;5LRR_G:CYS.229-.;5LRR_G:PRO.230-.;5LRR_G:ALA.231-.;5LRR_G:THR.232-.;5LRR_H:PHE.73-.;5LRR_H:VAL.124-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 35.0 20.0 0.0 False 75.73;85.9;98.25;97.89;94.6;88.09;92.11;92.07;86.55;93.54;93.06;88.31;82.21;83.67;74.34;89.13;86.73;79.6;70.73;80.83;90.88;90.88;103.08;105.71;105.71;110.53;110.53;112.25;111.67;100.41;100.41;89.21;106.95;104.07;104.07 75.72999572753906;85.9000015258789;98.25;97.88999938964844;94.5999984741211;88.08999633789062;92.11000061035156;92.06999969482422;86.55000305175781;93.54000091552734;93.05999755859375;88.31000518798828;82.20999908447266;83.66999816894531;74.34000396728516;89.12999725341797;86.72999572753906;79.5999984741211;70.72999572753906;80.83000183105469;90.8800048828125;90.8800048828125;103.08000183105469;105.70999908447266;105.70999908447266;110.52999877929688;110.52999877929688;112.25;111.66999816894531;100.41000366210938;100.41000366210938;89.20999908447266;106.95000457763672;104.06999969482422;104.06999969482422 70.2699966430664;70.2699966430664;70.18999481201172;67.95999908447266;65.89500045776367;70.2699966430664;69.0199966430664;69.9800033569336;69.78000259399414;65.2699966430664;67.68499755859375;64.70999908447266;60.62999725341797;63.060001373291016;59.14999771118164;64.34500122070312;58.67499923706055;56.04999923706055;52.709999084472656;56.91000175476074;70.18999481201172;70.48999786376953;70.2699966430664;69.9800033569336;70.2699966430664;67.66500091552734;69.23500061035156;61.98000144958496;70.71999740600586;63.060001373291016;60.389997482299805;60.279998779296875;66.9000015258789;55.45000076293945;59.44000244140625 False 35.0 20.0 0.0 1.5192885398864746 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False False 5LRR_GSH_V 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__4__1.G__1.V 5lrr 4 artifact 27 6 1.G G 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.G G 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.V G 2 5lrr__4__1.V 1 V GSH SMALLMOLECULE cofactor 11 37.625299999999996;64.86245;94.1827 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 6 27 6 1.G_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.G_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_67_type:hydrophobic_contacts;1.G_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.G G 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.EA G 5 1.G_66_64;1.G_67_65;1.G_146_144;1.G_126_124;1.G_62_60;1.G_122_120 1.G_2_0;1.G_5_3;1.G_41_39;1.G_60_58;1.G_61_59;1.G_62_60;1.G_63_61;1.G_64_62;1.G_65_63;1.G_66_64;1.G_67_65;1.G_68_66;1.G_119_117;1.G_122_120;1.G_123_121;1.G_126_124;1.G_146_144;1.G_149_147;1.G_150_148;1.G_153_151;1.G_154_152;1.G_177_175;1.G_224_222;1.G_225_223;1.G_228_226;1.G_229_227;1.G_232_230 15.0 0.73 18.0 0.76 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['367', '117', '116', '843'] ['60.80', '30.79', '75.95', '48.23'] ['25.27', '18.57', '37.07', '20.72'] ['3.53', '9.89', '8.09', '0.89'] ['0.54', '0.85', '1.72', '4.51'] ['143.38', '-36.61', '-157.13', '-138.22'] Fail GSH -1239735 164 5LRR__W__GSH 0.852 0.138 64.84 1.0 20.0 1.0 H 301.0 W 2.0 . True 0.153;0.117;0.289;0.149;0.197;0.176;0.269;0.301;0.099;0.119;0.184;0.205;0.176;0.131;0.12;0.131;0.127;0.13;0.132;0.135;0.129;0.135;0.125;0.134;0.198;0.199;0.142;0.243;0.147;0.155;0.16;0.191;0.181;0.145;0.163;0.174;0.142;0.181;0.147;0.115;0.169;0.127;0.13;0.128;0.176;0.196;0.133;0.138;0.132;0.153;0.104;0.106;0.171 0.591;-0.232;2.54;0.612;1.585;0.958;3.199;2.565;-0.275;-0.186;1.192;0.59;0.958;0.05;-0.343;0.281;0.197;-0.437;0.282;0.351;0.18;0.228;-0.064;0.345;1.451;1.421;-0.016;1.111;0.058;0.631;0.648;1.55;1.007;0.333;0.015;1.11;0.45;0.562;0.373;-0.268;0.817;0.197;0.127;0.218;0.958;1.361;0.091;0.545;0.242;0.686;-0.032;-0.188;0.952 0.982;0.977;0.607;0.9;0.855;0.822;0.85;0.844;0.949;0.956;0.919;0.905;0.927;0.942;0.889;0.921;0.919;0.933;0.806;0.835;0.87;0.896;0.955;0.902;0.909;0.933;0.952;0.916;0.92;0.968;0.96;0.932;0.924;0.969;0.954;0.963;0.98;0.847;0.972;0.965;0.955;0.93;0.954;0.923;0.87;0.929;0.977;0.933;0.929;0.911;0.845;0.867;0.761 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.97;39.18;37.56;37.09;42.32;40.16;45.54;46.77;47.02;50.78;48.19;48.19;48.19;54.65;54.65;54.65;36.75;35.84;37.87;35.8;40.33;43.42;39.42;40.98;44.1;43.0;48.39;48.39;52.11;47.3;47.3;47.3;49.17;49.17;49.17;93.64;101.34;94.09;88.94;105.06;116.13;116.93;116.75;121.61;126.07;126.07;140.1;140.1;76.32;73.81;75.28;69.04;76.45;91.59;88.57;91.74;91.74;91.74;58.37;61.19;60.77;61.45;63.81;69.03;66.04;69.23;66.82;70.81;68.59;70.05;73.43;76.57;76.57;79.25;83.07;80.19;84.97;82.31;53.92;58.72;66.72;66.31;57.98;58.74;59.16;50.07;64.7;70.47;69.57;69.57;70.48;70.99;70.99;70.99;60.08;60.08;60.08;62.87;67.41;65.24;62.23;68.74;74.83;76.1;72.68;76.15;73.93;78.53;82.04;75.44;80.89;82.49;82.49;91.32;87.22;91.38;88.72;98.44;69.79;72.13;67.53;62.33;72.72;82.52;89.15;84.77;83.75;86.55;87.26;87.26;63.16;60.95;53.78;56.2;75.79;73.14;73.14;52.31;50.7;52.12;49.27;51.56;56.79;50.46;59.05;62.77;60.84;61.88;68.15;68.15;60.55;60.55;60.55;70.86;70.86;70.86;50.35;53.6;50.39;51.07;55.32;55.57;53.05;60.41;64.32;66.38;66.69;63.66;63.66;63.66;48.22;51.3;52.0;52.87;52.35;57.91;62.39;62.0;62.79;57.86;61.57;62.82;62.82;69.49;69.49;74.87;74.87;74.4;74.4;75.34;75.34;75.34;51.21;50.59;47.95;49.04;50.19;49.81;49.88;54.94;61.45;60.71;60.22;60.22;59.77;59.86;59.86;59.86;65.93;65.93;65.93;53.77;53.28;53.65;50.02;55.63;62.13;56.66;57.61;64.52;63.94;66.76;66.76;74.55;67.99;67.99;67.99;69.13;69.13;69.13;58.15;52.89;52.32;52.3;52.45;53.48;56.07;55.73;54.54;69.78;63.47;62.93;62.93;64.17;64.17;65.45;65.45;47.21;52.26;53.62;52.72;54.47;60.37;61.72;63.25;63.76;62.35;63.47;69.79;56.65;62.71;65.36;65.36;74.06;75.9;76.51;74.82;83.75;52.26;53.81;53.28;52.69;51.64;52.54;51.78;52.11;54.36;54.18;54.96;55.64;62.72;64.57;61.96;61.96;62.14;62.53;65.23;65.01;66.77;54.76;56.66;56.49;56.36;57.53;63.36;66.85;69.75;77.63;65.71;67.99;69.04;69.04;76.03;76.03;80.22;80.22;83.7;83.7;93.16;93.16;93.16;59.54;59.92;60.29;63.9;71.45;71.91;71.91;61.04;61.32;58.31;55.7;57.68;73.24;73.58;69.22;69.22;69.22;57.33;58.53;55.64;57.27;55.71;53.13;59.43;55.06;49.79;57.4;53.47;68.8;70.24;66.85;66.85;71.32;66.07;59.74;68.88;64.16;54.02;53.76;55.93;51.64;58.7;62.59;56.09;64.82;64.51;70.43;75.11;75.11;75.11;67.31;67.31;67.31;50.38;50.95;47.0;47.72;50.2;53.97;48.49;53.96;60.46;61.15;60.24;64.77;64.77;58.19;58.19;58.19;64.75;64.75;64.75;65.46;64.24;63.53;60.83;59.93;63.45;68.92;66.89;67.28;70.47;74.41;76.71;78.55;77.09;71.92;71.92;82.7;80.27;80.74;84.56;92.05;56.64;60.23;61.06;58.85;60.99;64.53;63.76;67.97;72.28;73.19;77.44;76.51;76.51;76.51;57.99;53.24;51.4;50.67;47.77;57.1;52.68;63.67;69.58;63.89;57.33;57.33;68.52;63.22;63.22;63.22;76.41;76.41;76.41;51.21;56.99;54.94;56.57;57.27;56.07;60.25;59.34;66.97;61.45;68.39;68.72;68.72;67.28;67.28;80.36;80.36;58.27;59.03;52.78;51.8;63.93;71.47;78.86;85.96;83.7;69.92;70.83;76.72;76.72;85.76;85.76;94.63;94.63;103.15;103.15;100.44;100.44;100.44;50.89;47.99;46.21;43.5;48.89;49.36;57.04;55.96;64.23;61.07;57.59;58.67;58.67;59.23;59.23;77.08;77.08;44.31;46.67;45.77;41.24;49.81;47.4;47.22;53.17;56.0;59.77;56.88;56.88;56.88;56.67;56.67;56.67;44.03;47.89;48.46;44.7;49.19;55.7;52.84;57.47;59.03;59.03;66.85;49.34;46.55;45.89;43.03;47.76;49.38;51.49;52.9;54.24;51.07;55.31;59.06;59.2;55.86;57.31;57.31;61.79;63.48;65.08;61.29;70.87;45.98;46.56;46.48;47.59;44.38;62.07;55.17;55.88;53.26;53.26;74.49;46.27;49.53;48.5;45.35;48.59;54.39;54.64;61.95;55.53;59.43;58.31;58.31;65.27;65.57;65.57;65.57;74.33;74.33;74.33;44.21;43.85;46.7;43.0;44.82;44.33;48.03;50.49;57.68;53.05;52.62;53.79;53.79;53.2;53.2;57.64;57.64;60.59;60.59;69.21;69.21;69.21;44.03;41.94;41.79;41.52;44.13;41.73;45.19;44.2;46.06;46.91;46.76;52.84;50.33;52.96;52.96;54.22;53.04;55.28;56.29;56.11;41.2;43.63;42.95;43.76;49.44;52.35;52.35;41.17;46.84;45.06;43.18;46.2;55.8;61.27;61.28;56.23;49.4;56.21;55.44;55.44;66.96;66.96;67.47;67.47;39.74;42.1;42.39;39.32;35.9;44.58;52.87;51.78;47.69;50.52;43.08;43.08;53.49;63.44;63.44;63.44;62.14;62.14;62.14;43.65;45.58;43.91;44.67;46.47;42.46;52.1;43.87;52.38;54.69;55.77;50.96;50.96;62.52;62.52;62.52;52.64;52.64;52.64;42.88;45.44;48.37;46.72;47.96;51.59;53.51;59.97;51.46;54.53;57.56;57.56;61.91;64.21;64.21;64.21;71.97;71.97;71.97;44.04;51.49;50.76;54.98;51.49;58.94;64.64;57.27;66.38;58.86;61.33;68.28;52.85;61.79;61.79;61.79;77.56;68.73;79.66;70.63;81.93;48.51;50.7;56.34;59.76;49.79;55.92;50.13;58.21;60.85;59.75;67.1;67.1;67.1;60.16;60.16;60.16;55.95;59.6;58.78;62.72;60.63;62.17;63.2;61.5;63.29;60.18;66.85;65.71;67.14;71.52;72.75;72.75;75.84;73.8;75.95;72.22;78.86;66.92;74.77;84.49;82.32;76.63;73.14;74.05;74.36;80.31;89.72;91.96;91.96;87.76;88.86;88.86;88.86;89.23;89.23;89.23;89.42;86.41;85.55;85.16;85.61;83.16;80.66;80.63;107.3;103.7;102.73;102.73;99.79;96.79;96.79;96.79;96.76;96.76;96.76;49.95;49.88;52.37;52.39;44.43;42.69;39.68;43.84;59.94;59.85;53.32;53.32;51.23;47.62;47.62;47.62;52.61;52.61;52.61;63.5;61.65;66.46;71.29;59.16;58.71;55.53;59.01;56.43;58.01;58.26;61.01;64.71;62.96;76.2;73.98;70.99;70.99;66.63;67.71;69.91;73.21;77.65;75.55;62.13;66.26;76.54;79.62;60.71;54.71;57.35;51.97;56.56;51.92;50.41;74.55;79.51;72.86;72.86;68.82;62.37;67.87;62.3;60.49;86.31;86.58;86.12;88.23;80.7;103.57;103.89;96.84;96.84;96.84;82.33;83.41;85.17;85.71;86.88;88.12;98.8;100.1;104.26;104.26;105.74;86.03;87.19;89.53;87.84;79.38;103.24;104.62;95.26;95.26;95.26;94.92;97.89;93.68;93.03;90.75;83.2;84.3;113.91;117.47;108.9;99.84;101.16;101.16;101.16 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LRR_G:VAL.124-.;5LRR_G:LEU.128-.;5LRR_H:ASN.2-.;5LRR_H:ALA.5-.;5LRR_H:PHE.40-.;5LRR_H:LEU.41-.;5LRR_H:TYR.42-.;5LRR_H:ASP.43-.;5LRR_H:GLY.44-.;5LRR_H:ILE.45-.;5LRR_H:THR.46-.;5LRR_H:LYS.47-.;5LRR_H:LEU.48-.;5LRR_H:LEU.60-.;5LRR_H:GLN.61-.;5LRR_H:TYR.62-.;5LRR_H:TYR.63-.;5LRR_H:LYS.64-.;5LRR_H:GLY.65-.;5LRR_H:ALA.66-.;5LRR_H:PHE.67-.;5LRR_H:VAL.68-.;5LRR_H:ILE.69-.;5LRR_H:TYR.115-.;5LRR_H:THR.119-.;5LRR_H:LEU.120-.;5LRR_H:GLN.121-.;5LRR_H:LYS.122-.;5LRR_H:GLN.123-.;5LRR_H:VAL.124-.;5LRR_H:SER.125-.;5LRR_H:TYR.126-.;5LRR_H:SER.127-.;5LRR_H:LEU.128-.;5LRR_H:LYS.130-.;5LRR_H:PHE.134-.;5LRR_H:GLY.145-.;5LRR_H:GLN.146-.;5LRR_H:LEU.148-.;5LRR_H:ILE.149-.;5LRR_H:LEU.150-.;5LRR_H:TYR.152-.;5LRR_H:VAL.153-.;5LRR_H:TYR.154-.;5LRR_H:LEU.166-.;5LRR_H:LEU.174-.;5LRR_H:LEU.221-.;5LRR_H:TRP.224-.;5LRR_H:PHE.225-.;5LRR_H:ALA.228-.;5LRR_H:CYS.229-.;5LRR_H:ALA.231-.;5LRR_H:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False W . 2.0 35.0 20.0 0.0 False 65.04;68.66;71.09;69.2;71.36;65.46;60.88;59.83;55.67;63.69;64.62;63.69;64.91;65.13;73.24;59.4;62.54;63.97;66.93;61.49;78.05;78.05;82.39;78.56;78.56;73.05;73.05;76.43;77.54;78.15;78.15;87.89;71.28;75.05;75.05 65.04000091552734;68.65999603271484;71.08999633789062;69.19999694824219;71.36000061035156;65.45999908447266;60.880001068115234;59.82999801635742;55.66999816894531;63.689998626708984;64.6199951171875;63.689998626708984;64.91000366210938;65.12999725341797;73.23999786376953;59.400001525878906;62.540000915527344;63.970001220703125;66.93000030517578;61.4900016784668;78.05000305175781;78.05000305175781;82.38999938964844;78.55999755859375;78.55999755859375;73.05000305175781;73.05000305175781;76.43000030517578;77.54000091552734;78.1500015258789;78.1500015258789;87.88999938964844;71.27999877929688;75.05000305175781;75.05000305175781 66.85000610351562;67.0999984741211;69.99499893188477;71.40500259399414;71.20499801635742;65.70999908447266;65.17999649047852;63.16000175476074;62.52000045776367;62.529998779296875;61.4900016784668;60.880001068115234;61.39000129699707;59.58500099182129;59.22999954223633;60.880001068115234;61.28000259399414;60.15999984741211;60.54999923706055;57.30999755859375;68.72999954223633;66.06999969482422;68.32499694824219;64.70999908447266;64.56999969482422;65.17999649047852;64.8650016784668;62.329999923706055;61.39000129699707;58.66999816894531;59.43000030517578;57.400001525878906;60.59000015258789;60.43000030517578;61.07500076293945 False 35.0 20.0 0.0 1.6040608882904053 15.270102500915527 2.17 0.2406 0.2075 0.58 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.31 6.41 31368.0 0.7685003567722501 63.376460573338285 59.18999862670898 2.171 2.17 1.5 5LRR True 0.0331 False True 5LRR_GSH_W 5lrr 2016-08-19 dimeric X-RAY DIFFRACTION DNA BINDING PROTEIN 5.5 2.171 5lrr__4__1.H__1.W 5lrr 4 artifact 27 11 1.H H 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.H H 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.W H 2 5lrr__4__1.W 1 W GSH SMALLMOLECULE cofactor 11 12.090399999999999;64.09554999999999;93.24455 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 27 11 1.H_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.H_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.H_126_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.H_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_67_type:hydrophobic_contacts;1.H_130_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.H_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.H H 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.H H 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.FA H 5 1.H_126_124;1.H_64_62;1.H_130_128;1.H_62_60;1.H_146_144;1.H_61_59;1.H_122_120;1.H_67_65 1.H_2_0;1.H_41_39;1.H_45_43;1.H_61_59;1.H_62_60;1.H_63_61;1.H_64_62;1.H_65_63;1.H_66_64;1.H_67_65;1.H_68_66;1.H_119_117;1.H_122_120;1.H_123_121;1.H_124_122;1.H_126_124;1.H_127_125;1.H_130_128;1.H_146_144;1.H_149_147;1.H_150_148;1.H_153_151;1.H_154_152;1.H_174_172;1.H_224_215;1.H_225_216;1.H_229_220 15.0 0.72 18.0 0.78 23.0 ['C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['843', '285', '285'] ['47.72', '112.56', '112.51'] ['20.36', '45.56', '46.04'] ['0.18', '1.70', '1.37'] ['4.63', '2.46', '3.51'] ['-137.38', '-145.22', '35.08'] Pass GSH -1239747 176 5LRS__E__GSH 0.922 0.184 52.31 1.0 20.0 1.0 A 301.0 E 4.0 . True 0.17;0.417;0.288;0.253;0.267;0.18;0.144;0.215;0.237;0.275;0.242;0.25;0.242;0.218;0.242;0.218;0.286;0.136;0.206;0.231;0.215;0.261;0.334;0.194;0.271;0.26;0.195;0.231;0.295;0.199;0.236;0.218;0.236;0.197;0.284;0.264;0.164;0.266;0.284;0.253;0.216;0.206;0.214;0.243;0.237;0.227;0.176;0.282;0.216;0.241;0.257;0.151;0.193;0.167;0.243;0.336;0.235;0.254;0.232;0.216 -0.26;2.887;0.949;0.46;0.895;-0.152;-0.344;0.037;0.725;0.315;0.326;0.791;0.326;0.082;0.569;0.255;0.426;-0.438;0.276;0.266;0.146;0.6;1.495;-0.059;0.714;1.038;-0.244;0.237;0.516;-0.144;0.405;0.539;0.49;0.259;0.406;0.661;-0.11;0.654;0.836;0.502;0.011;0.303;0.203;0.491;0.503;0.144;-0.021;0.812;0.311;0.386;0.907;-0.132;0.119;-0.207;0.807;0.928;0.314;0.626;0.205;0.086 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;9;13;9;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;9;13;10;8;9;10;10;10;8;7;13;7;10;12;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8;10;12;8;9;12 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;9;11;7;8;11 8;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7;9;11;7;8;11 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5LRS_A:ASN.2-.;5LRS_A:ALA.5-.;5LRS_A:PHE.40-.;5LRS_A:LEU.41-.;5LRS_A:TYR.42-.;5LRS_A:ASP.43-.;5LRS_A:GLY.44-.;5LRS_A:ILE.45-.;5LRS_A:THR.46-.;5LRS_A:LYS.47-.;5LRS_A:LEU.48-.;5LRS_A:ASN.59-.;5LRS_A:LEU.60-.;5LRS_A:GLN.61-.;5LRS_A:TYR.62-.;5LRS_A:TYR.63-.;5LRS_A:LYS.64-.;5LRS_A:GLY.65-.;5LRS_A:ALA.66-.;5LRS_A:PHE.67-.;5LRS_A:VAL.68-.;5LRS_A:ILE.69-.;5LRS_A:ILE.88-.;5LRS_A:TYR.115-.;5LRS_A:GLN.118-.;5LRS_A:THR.119-.;5LRS_A:LEU.120-.;5LRS_A:GLN.121-.;5LRS_A:LYS.122-.;5LRS_A:GLN.123-.;5LRS_A:VAL.124-.;5LRS_A:SER.125-.;5LRS_A:TYR.126-.;5LRS_A:SER.127-.;5LRS_A:LYS.130-.;5LRS_A:PHE.134-.;5LRS_A:GLY.145-.;5LRS_A:GLN.146-.;5LRS_A:LEU.148-.;5LRS_A:ILE.149-.;5LRS_A:LEU.150-.;5LRS_A:THR.151-.;5LRS_A:TYR.152-.;5LRS_A:VAL.153-.;5LRS_A:TYR.154-.;5LRS_A:LEU.166-.;5LRS_A:SER.177-.;5LRS_A:LEU.221-.;5LRS_A:TRP.224-.;5LRS_A:PHE.225-.;5LRS_A:ALA.228-.;5LRS_A:CYS.229-.;5LRS_A:PRO.230-.;5LRS_A:ALA.231-.;5LRS_A:THR.232-.;5LRS_A:LYS.235-.;5LRS_B:PHE.73-.;5LRS_B:VAL.124-.;5LRS_B:LEU.128-.;5LRS_B:PHE.131-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 35.0 20.0 0.0 False 52.59;55.25;62.72;54.73;61.89;53.86;58.92;53.12;47.81;55.19;58.99;49.16;47.77;49.75;61.0;50.94;48.06;41.88;45.15;37.43;65.43;65.43;68.62;66.95;66.95;73.02;73.02;68.54;73.11;62.02;62.02;75.52;63.44;59.99;59.99 52.59000015258789;55.25;62.720001220703125;54.72999954223633;61.88999938964844;53.86000061035156;58.92000198364258;53.119998931884766;47.80999755859375;55.189998626708984;58.9900016784668;49.15999984741211;47.77000045776367;49.75;61.0;50.94000244140625;48.060001373291016;41.880001068115234;45.14999771118164;37.43000030517578;65.43000030517578;65.43000030517578;68.6199951171875;66.95000457763672;66.95000457763672;73.0199966430664;73.0199966430664;68.54000091552734;73.11000061035156;62.02000045776367;62.02000045776367;75.5199966430664;63.44000244140625;59.9900016784668;59.9900016784668 68.95999908447266;68.4800033569336;69.03499984741211;68.97999954223633;69.0;66.14999771118164;65.43000030517578;61.71999931335449;62.040000915527344;59.56999969482422;55.34000015258789;55.52499961853027;57.209999084472656;54.290000915527344;53.75;54.795000076293945;54.48000144958496;54.03499984741211;52.5099983215332;54.44000244140625;69.95000457763672;70.04000091552734;69.4000015258789;66.02000045776367;65.33000183105469;64.17000389099121;65.69000244140625;59.88999938964844;56.65999984741211;52.5099983215332;53.40999984741211;53.154998779296875;54.5;53.86000061035156;55.34000015258789 False 35.0 20.0 0.0 0.5577623844146729 1.129319667816162 2.9 0.28 0.25 2.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 4.51 9674.0 1.1072064240731403 74.11950261646592 71.01000213623047 2.9 2.9 3.1 5LRS True 0.03 False True 5LRS_GSH_E 5lrs 2016-08-19 tetrameric X-RAY DIFFRACTION TRANSCRIPTION 4.6 2.9 5lrs__1__1.A__1.E 5lrs 1 artifact 29 13 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.E A 4 5lrs__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 13.2357;-47.51365;-14.599 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 29 13 1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_154_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrophobic_contacts;1.A_126_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_130_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.A A 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.G A 5 1.A_64_62;1.A_154_152;1.A_66_64;1.A_65_63;1.A_67_65;1.A_126_124;1.A_130_128;1.A_62_60;1.A_122_120 1.A_2_0;1.A_41_39;1.A_60_58;1.A_61_59;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_115_113;1.A_119_117;1.A_122_120;1.A_123_121;1.A_124_122;1.A_126_124;1.A_127_125;1.A_130_128;1.A_146_144;1.A_149_147;1.A_150_148;1.A_153_151;1.A_154_152;1.A_224_222;1.A_225_223;1.A_228_226;1.A_229_227;1.A_232_230 15.0 0.36 12.0 0.73 15.0 Pass GSH -1239748 177 5LRS__F__GSH 0.92 0.203 49.58 1.0 20.0 1.0 B 301.0 F 4.0 . True 0.21;0.236;0.247;0.265;0.27;0.2;0.202;0.219;0.255;0.243;0.195;0.325;0.266;0.257;0.269;0.258;0.29;0.274;0.225;0.23;0.254;0.22;0.237;0.178;0.253;0.293;0.336;0.191;0.26;0.2;0.207;0.221;0.26;0.222;0.254;0.246;0.238;0.234;0.27;0.263;0.175;0.206;0.269;0.298;0.314;0.261;0.254;0.214;0.304;0.327;0.191;0.286;0.195;0.206;0.211;0.209;0.179;0.16;0.179 0.014;0.405;0.387;0.988;0.702;0.202;-0.081;0.047;0.739;0.631;0.253;1.385;1.12;0.135;0.654;0.896;0.909;0.75;0.346;0.412;0.104;0.546;0.66;-0.369;0.614;0.993;1.52;-0.098;0.583;0.222;-0.098;0.118;0.165;0.13;0.626;0.913;0.516;0.753;0.265;0.649;0.019;-0.061;0.654;1.054;1.2;1.052;0.725;0.134;1.379;1.358;0.179;0.86;0.017;-0.034;0.338;0.782;-0.06;-0.293;-0.064 0.965;0.947;0.974;0.759;0.916;0.944;0.96;0.962;0.898;0.775;0.917;0.936;0.964;0.942;0.949;0.94;0.957;0.889;0.945;0.935;0.927;0.945;0.943;0.95;0.927;0.941;0.922;0.964;0.919;0.95;0.941;0.966;0.936;0.973;0.958;0.969;0.954;0.952;0.934;0.948;0.98;0.972;0.967;0.956;0.946;0.954;0.937;0.935;0.931;0.874;0.972;0.956;0.953;0.965;0.938;0.917;0.955;0.966;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 70.48;70.7;76.94;85.95;67.55;56.34;56.78;58.02;56.55;67.03;63.48;75.19;75.46;66.17;66.17;53.25;54.73;52.97;65.55;61.29;49.63;42.54;38.58;42.5;48.02;34.5;49.13;44.17;35.65;41.62;25.39;25.39;25.39;42.95;42.95;42.95;36.49;35.45;37.12;46.56;41.81;50.5;42.36;50.3;31.98;30.73;34.84;34.84;45.27;35.5;35.5;35.5;45.03;45.03;45.03;81.59;93.33;94.62;89.94;90.8;91.97;86.44;96.58;81.97;96.06;92.98;92.98;99.92;99.92;84.03;86.29;77.48;77.93;82.31;87.81;110.18;108.84;103.38;90.34;93.06;91.47;91.47;98.07;98.07;116.75;116.75;78.96;84.51;89.53;86.46;82.64;83.12;89.77;91.11;91.11;91.11;65.24;64.01;66.04;65.14;66.09;66.96;70.24;70.66;70.51;75.35;77.99;70.96;69.49;72.16;72.16;77.14;77.64;77.46;83.27;86.43;63.59;61.38;63.58;60.99;59.67;68.44;72.66;58.96;69.41;66.76;64.17;64.17;74.69;79.75;79.75;79.75;63.32;63.32;63.32;69.56;67.26;68.65;60.83;70.49;78.36;74.63;73.3;76.63;76.65;77.45;72.53;72.29;69.53;78.45;78.45;83.43;81.82;85.82;85.84;80.91;68.11;68.4;70.81;67.1;76.81;82.89;66.69;71.36;66.33;66.68;77.62;77.62;65.06;60.96;74.0;75.96;59.09;54.17;54.17;65.56;58.36;65.39;67.14;67.78;75.34;67.89;86.48;58.11;49.48;68.54;77.61;77.61;68.67;68.67;68.67;90.97;90.97;90.97;69.29;63.48;57.77;62.92;56.77;46.84;63.01;65.8;58.83;53.53;41.62;61.03;61.03;61.03;56.73;58.95;50.11;49.34;54.48;52.83;58.21;61.48;74.31;54.15;56.82;53.84;53.84;51.86;51.86;58.32;58.32;62.24;62.24;77.64;77.64;77.64;56.03;46.77;42.43;43.51;37.69;38.12;43.96;42.48;56.59;45.48;43.33;43.33;43.85;50.86;50.86;50.86;49.08;49.08;49.08;43.38;49.43;53.18;63.11;56.59;58.44;55.85;57.22;37.42;44.67;52.38;52.38;53.14;53.14;43.67;50.82;52.14;53.78;53.48;56.2;44.86;55.02;35.88;44.46;46.57;46.57;49.84;36.23;36.23;36.23;48.43;48.43;48.43;50.73;49.39;52.56;47.99;38.6;48.47;50.77;51.41;60.88;51.96;50.35;36.67;36.67;48.52;48.52;63.41;63.41;52.57;51.59;48.27;49.01;63.97;56.75;55.85;49.26;51.9;49.58;52.55;60.47;55.43;54.25;61.0;61.0;51.25;43.35;46.52;43.72;56.8;60.93;54.47;66.65;68.08;61.45;54.56;58.65;54.31;60.53;56.28;56.15;55.14;60.09;52.34;65.43;65.43;62.06;56.86;64.33;59.22;57.85;64.15;62.25;60.79;52.82;75.9;76.58;71.07;77.23;66.77;68.09;65.82;74.68;74.68;75.5;75.5;68.88;68.88;76.27;76.27;63.72;63.72;63.72;60.94;66.18;67.81;74.07;59.48;65.78;65.78;53.32;59.65;64.97;72.87;74.75;51.85;59.46;68.72;68.72;68.72;74.23;67.83;63.22;64.94;63.53;67.87;70.03;66.33;60.78;59.09;55.36;77.08;69.4;64.04;64.04;71.83;67.39;60.73;58.7;54.23;60.67;47.4;50.59;64.62;54.42;52.45;55.14;60.97;45.05;57.58;55.21;55.21;55.21;58.44;58.44;58.44;61.69;57.92;57.83;62.09;64.36;67.14;55.92;59.17;60.62;56.1;63.92;67.25;67.25;53.79;53.79;53.79;57.68;57.68;57.68;55.51;65.21;63.91;61.18;66.62;69.03;69.08;59.38;54.66;66.3;68.38;71.27;71.27;71.33;71.33;71.33;59.69;59.69;59.69;83.12;82.62;75.51;71.67;79.29;57.89;71.35;55.25;78.66;66.87;64.68;60.24;87.95;87.35;79.26;79.26;69.73;50.41;78.51;64.36;56.4;71.22;75.35;67.46;63.4;91.88;99.86;110.85;126.24;98.97;71.95;76.91;100.45;100.45;110.03;110.03;108.97;108.97;66.24;68.07;54.93;47.23;67.19;82.06;67.34;66.03;68.23;69.47;87.31;69.65;69.65;69.65;54.09;57.6;57.72;56.83;62.77;65.06;65.68;67.44;53.58;57.78;60.02;60.02;62.76;63.5;63.5;63.5;65.62;65.62;65.62;57.4;49.49;49.19;46.54;46.83;61.34;68.18;79.32;76.63;57.19;47.69;49.97;49.97;67.38;67.38;85.73;85.73;55.19;57.54;51.03;48.32;56.61;64.26;78.74;86.32;79.42;54.94;57.76;53.59;53.59;62.77;62.77;80.15;80.15;89.24;89.24;80.97;80.97;80.97;46.04;46.04;48.59;40.62;51.51;42.98;51.17;57.87;47.16;51.45;51.44;48.73;48.73;38.5;38.5;43.51;43.51;43.2;47.96;47.52;46.37;47.3;36.7;43.66;41.7;47.41;49.83;37.12;37.12;37.12;45.47;45.47;45.47;44.04;46.57;45.59;50.88;53.67;57.9;45.91;48.94;60.01;60.01;65.09;50.62;51.31;45.07;49.66;52.89;44.54;48.33;41.92;55.78;43.41;48.69;51.83;46.71;47.54;53.03;53.03;47.55;39.87;56.49;41.65;51.76;40.79;35.81;41.31;37.63;47.59;56.88;37.9;31.92;36.88;36.88;48.03;45.02;42.56;42.82;38.47;47.46;44.56;52.33;58.73;57.36;43.92;40.97;45.15;45.15;41.66;41.66;50.99;50.99;58.66;58.66;57.03;57.03;57.03;46.67;43.06;45.83;39.29;50.99;48.5;54.21;48.96;49.02;45.65;47.68;45.08;40.75;48.46;48.46;52.32;46.02;46.09;42.05;44.49;53.06;48.67;55.74;60.13;53.42;48.15;48.15;57.15;52.43;52.34;58.78;47.2;52.72;58.52;57.71;66.25;60.61;54.96;49.98;49.98;56.6;56.6;72.83;72.83;48.14;52.57;53.62;63.52;50.19;53.83;62.8;54.16;47.92;53.23;46.45;46.45;50.82;61.59;61.59;61.59;51.22;51.22;51.22;55.5;59.48;54.95;52.96;65.08;60.33;62.13;60.23;56.48;61.26;63.52;57.83;57.83;59.99;59.99;59.99;57.71;57.71;57.71;55.46;51.04;60.82;72.35;44.86;44.24;36.71;53.38;56.6;51.29;40.25;40.25;39.51;30.47;30.47;30.47;50.47;50.47;50.47;65.79;64.49;62.33;69.87;76.61;66.49;86.85;66.7;65.14;75.05;62.91;87.33;87.33;87.33;55.76;68.08;56.64;68.78;64.33;71.41;76.35;70.68;79.24;74.19;77.9;78.15;54.95;69.73;66.69;66.69;81.11;74.3;84.58;78.52;83.27;62.11;65.67;56.36;63.92;63.92;66.58;58.03;64.28;68.56;67.36;70.57;70.57;70.57;60.3;60.3;60.3;52.17;59.67;74.91;74.67;65.08;67.73;82.94;74.39;83.85;67.43;74.17;69.82;46.53;55.53;63.66;63.66;85.09;74.83;86.18;66.48;69.35;61.96;71.91;83.04;62.95;77.16;88.0;75.65;85.1;59.44;71.38;79.87;79.87;92.87;78.05;78.05;78.05;89.39;89.39;89.39;45.28;56.26;59.01;53.15;52.95;56.28;38.32;51.49;44.8;44.8;48.8;58.3;54.42;59.34;59.62;61.1;53.26;49.17;39.32;52.2;47.55;58.72;58.72;49.31;44.4;44.4;44.4;32.58;32.58;32.58;67.65;65.51;64.43;63.87;57.37;56.76;55.44;55.65;54.81;49.46;59.69;46.03;54.82;52.13;67.66;65.08;61.64;61.64;59.33;58.58;64.43;48.04;58.58;55.35;57.9;68.98;67.0;68.76;65.62;55.75;61.78;54.33;63.44;62.06;60.93;59.57;72.86;71.67;71.67;67.05;58.12;69.05;67.39;66.04;66.16;72.98;69.88;68.03;72.18;65.98;74.16;62.65;62.65;62.65;63.25;69.85;72.55;73.99;77.75;106.61;64.21;72.13;79.84;79.84;114.47;64.64;69.68;74.15;68.72;68.73;62.7;74.08;73.47;60.92;60.92;53.69;53.69;67.35;67.35;74.65;74.0;73.76;81.16;81.14;78.13;77.34;86.86;86.86;86.86;70.46;78.85;80.56;79.69;79.46;70.64;78.24;76.11;86.17;82.14;71.56;80.68;80.68;80.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;8;9;9;10;6;12;9;13;9;5;9;8;10;9;9;9;10;13;13;10;5;6;12;8;9;9;13;10;8;9;10;10;10;8;7;13;7;10;12;5;10;9;9;9;8;13;8;13;9;7;9;15;12;6;7;8;6;8 11;7;8;8;9;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7 11;7;8;8;9;5;11;8;12;8;4;8;7;9;8;8;8;9;12;12;9;4;5;11;7;8;8;12;9;7;8;9;9;9;7;6;12;6;9;11;4;9;8;8;8;7;12;7;12;8;6;8;14;11;5;6;7;5;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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5LRS_A:PHE.73-.;5LRS_A:VAL.124-.;5LRS_A:LEU.128-.;5LRS_B:ASN.2-.;5LRS_B:GLN.4-.;5LRS_B:ALA.5-.;5LRS_B:PHE.40-.;5LRS_B:LEU.41-.;5LRS_B:TYR.42-.;5LRS_B:ASP.43-.;5LRS_B:GLY.44-.;5LRS_B:ILE.45-.;5LRS_B:THR.46-.;5LRS_B:LYS.47-.;5LRS_B:LEU.48-.;5LRS_B:ASN.59-.;5LRS_B:LEU.60-.;5LRS_B:GLN.61-.;5LRS_B:TYR.62-.;5LRS_B:TYR.63-.;5LRS_B:LYS.64-.;5LRS_B:GLY.65-.;5LRS_B:ALA.66-.;5LRS_B:PHE.67-.;5LRS_B:VAL.68-.;5LRS_B:ILE.69-.;5LRS_B:ILE.88-.;5LRS_B:TYR.115-.;5LRS_B:GLN.118-.;5LRS_B:THR.119-.;5LRS_B:LEU.120-.;5LRS_B:GLN.121-.;5LRS_B:LYS.122-.;5LRS_B:GLN.123-.;5LRS_B:VAL.124-.;5LRS_B:SER.125-.;5LRS_B:TYR.126-.;5LRS_B:SER.127-.;5LRS_B:LYS.130-.;5LRS_B:PHE.134-.;5LRS_B:GLY.145-.;5LRS_B:GLN.146-.;5LRS_B:LEU.148-.;5LRS_B:ILE.149-.;5LRS_B:LEU.150-.;5LRS_B:THR.151-.;5LRS_B:TYR.152-.;5LRS_B:VAL.153-.;5LRS_B:TYR.154-.;5LRS_B:LEU.166-.;5LRS_B:SER.177-.;5LRS_B:LEU.221-.;5LRS_B:TRP.224-.;5LRS_B:PHE.225-.;5LRS_B:ALA.228-.;5LRS_B:CYS.229-.;5LRS_B:PRO.230-.;5LRS_B:ALA.231-.;5LRS_B:THR.232-. 0.0 0.0 0.0 0.0 0.0 False False F . 4.0 35.0 20.0 0.0 False 46.4;52.68;62.95;60.91;65.07;51.96;56.8;56.93;46.75;52.55;40.57;48.59;49.69;38.45;39.83;42.38;48.06;44.52;31.86;54.61;57.99;57.99;65.53;64.67;64.67;70.48;70.48;65.38;51.0;48.46;48.46;50.12;53.17;59.99;59.99 46.400001525878906;52.68000030517578;62.95000076293945;60.90999984741211;65.06999969482422;51.96000289916992;56.79999923706055;56.93000030517578;46.75;52.54999923706055;40.56999969482422;48.59000015258789;49.689998626708984;38.45000076293945;39.82999801635742;42.380001068115234;48.060001373291016;44.52000045776367;31.85999870300293;54.6099967956543;57.9900016784668;57.9900016784668;65.52999877929688;64.66999816894531;64.66999816894531;70.4800033569336;70.4800033569336;65.3800048828125;51.0;48.46000289916992;48.46000289916992;50.119998931884766;53.16999816894531;59.9900016784668;59.9900016784668 67.18999481201172;66.33000183105469;67.05000305175781;67.37000274658203;64.66999816894531;64.66999816894531;63.31999969482422;60.29999923706055;60.69999885559082;59.84000015258789;57.28499984741211;57.869998931884766;59.9900016784668;55.189998626708984;54.6099967956543;57.709999084472656;57.029998779296875;56.38000297546387;56.86000061035156;54.279998779296875;67.83000183105469;67.3650016784668;67.82000350952148;65.22500228881836;64.04000091552734;63.31999969482422;61.755001068115234;58.70000076293945;56.829999923706055;54.279998779296875;55.44000244140625;54.81999969482422;57.029998779296875;56.77499961853027;58.55000114440918 False 35.0 20.0 0.0 0.5427837371826172 1.129319667816162 2.9 0.28 0.25 2.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 4.51 9674.0 1.1072064240731403 74.11950261646592 71.01000213623047 2.9 2.9 3.1 5LRS True 0.03 False True 5LRS_GSH_F 5lrs 2016-08-19 tetrameric X-RAY DIFFRACTION TRANSCRIPTION 4.6 2.9 5lrs__1__1.B__1.F 5lrs 1 artifact 30 11 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.F B 4 5lrs__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 12.6485;-30.151550000000004;-32.38045 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 30 11 1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_126_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_154_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:hydrophobic_contacts;1.B_130_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.B B 1 237 CATH__1.10.10.10,CATH__2.60.120.10,SCOP2B__8017652,SCOP2B__8017649,UniProt__P22262 1.H B 5 1.B_126_124;1.B_64_62;1.B_130_128;1.B_62_60;1.B_154_152;1.B_65_63;1.B_122_120;1.B_67_65 1.B_2_0;1.B_5_3;1.B_41_39;1.B_60_58;1.B_61_59;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_115_113;1.B_119_117;1.B_122_120;1.B_123_121;1.B_124_122;1.B_125_123;1.B_126_124;1.B_130_128;1.B_146_144;1.B_149_147;1.B_150_148;1.B_153_151;1.B_154_152;1.B_224_222;1.B_225_223;1.B_228_226;1.B_229_227;1.B_232_230 15.0 0.41 12.0 0.65 15.0 Pass GSH -1241272 168 6T2T__B__GSH 0.973 0.075 10.02 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.068;0.067;0.061;0.073;0.064;0.082;0.071;0.075;0.066;0.062;0.067;0.08;0.052;0.066;0.059;0.071;0.086;0.063;0.065;0.068;0.07;0.08;0.085;0.07;0.087;0.07;0.068;0.076;0.083;0.084;0.086;0.093;0.101;0.079;0.097;0.073;0.081;0.082;0.114;0.073;0.068;0.074;0.152 -0.363;-0.527;-0.366;-0.105;-0.318;0.172;-0.45;0.355;-0.358;-0.417;-0.406;0.254;-0.467;-0.661;-0.629;-0.055;0.46;-0.396;-0.518;-0.25;-0.178;0.106;0.181;-0.105;0.254;-0.105;-0.363;-0.052;0.05;0.304;0.273;0.452;0.716;-0.445;1.135;0.014;-0.257;0.073;0.835;-0.115;-0.158;-0.175;nan 0.972;0.972;0.981;0.974;0.978;0.97;0.963;0.993;0.97;0.97;0.957;0.927;0.98;0.963;0.969;0.939;0.933;0.977;0.969;0.967;0.969;0.966;0.96;0.985;0.94;0.972;0.983;0.984;0.982;0.968;0.975;0.964;0.968;0.979;0.911;0.972;0.973;0.944;0.882;0.97;0.972;0.961;0.854 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;A;B;.;.;A;C;B;.;.;.;. 9;12;7;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;9;7;8;9;8 8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;7;8;8 8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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6T2T_A:ASP.11-.;6T2T_A:ARG.13-.;6T2T_A:SER.14-.;6T2T_A:PRO.15-.;6T2T_A:PRO.16-.;6T2T_A:VAL.17-.;6T2T_A:ARG.18-.;6T2T_A:CYS.20-.;6T2T_A:VAL.36-.;6T2T_A:ASN.37-.;6T2T_A:LEU.38-.;6T2T_A:PHE.39-.;6T2T_A:GLY.41-.;6T2T_A:GLU.42-.;6T2T_A:GLN.43-.;6T2T_A:PHE.44-.;6T2T_A:PHE.48-.;6T2T_A:ASN.52-.;6T2T_A:GLN.54-.;6T2T_A:HIS.55-.;6T2T_A:SER.56-.;6T2T_A:VAL.57-.;6T2T_A:PRO.58-.;6T2T_A:THR.59-.;6T2T_A:LEU.67-.;6T2T_A:THR.68-.;6T2T_A:ASP.69-.;6T2T_A:SER.70-.;6T2T_A:HIS.71-.;6T2T_A:ALA.72-.;6T2T_A:ILE.73-.;6T2T_A:LEU.74-.;6T2T_A:LEU.102-.;6T2T_A:GLU.105-.;6T2T_A:CYS.106-.;6T2T_A:PHE.110-.;6T2T_A:ARG.111-.;6T2T_A:SER.114-.;6T2T_A:MET.117-.;6T2T_A:SER.165-.;6T2T_A:THR.169-.;6T2T_A:LEU.208-.;6T2T_C:MPD..-. 8.0 0.0 5.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.35;8.24;8.52;9.04;8.46;8.83;9.29;9.15;10.29;9.23;9.12;9.35;10.35;9.56;11.38;10.73;11.07;12.42;13.63;12.33 9.350000381469727;8.239999771118164;8.520000457763672;9.039999961853027;8.460000038146973;8.829999923706055;9.289999961853027;9.15000057220459;10.289999961853027;9.229999542236328;9.120000839233398;9.350000381469727;10.350000381469727;9.5600004196167;11.380000114440918;10.729999542236328;11.069999694824219;12.420000076293945;13.630000114440918;12.329999923706055 8.479999542236328;8.595000267028809;8.389999866485596;8.34000015258789;8.4399995803833;8.65000057220459;8.850000381469727;9.145000457763672;9.449999809265137;9.120000839233398;9.350000381469727;10.289999961853027;9.859999656677246;9.15000057220459;9.120000839233398;10.899999618530273;11.180000305175781;11.1850004196167;11.069999694824219;11.4399995803833 False 20.0 20.0 0.0 0.2208294868469238 0.3469753265380859 1.3 0.16 0.16 0.72 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.75 0.87 2307.0 0.7310301478916041 14.647709489940638 12.229999542236328 1.3 1.3 ? 6T2T True 0.0 False True 6T2T_GSH_B 6t2t 2019-10-09 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.3 6t2t__1__1.A_2.A__1.B_1.C 6t2t 1 artifact 39 16 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.B;1.C A;A 2;3 6t2t__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -8.43295;5.3286999999999995;28.836650000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 13 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_57_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_43_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_110_type:hydrophobic_contacts;1.A_55_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_68_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_107_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_107_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.D;1.C;2.D A;A;A 4;3;4 1.A_110_106;1.A_43_39;1.A_57_53;1.A_68_64;1.A_55_51;1.A_70_66;1.A_71_67;1.A_69_65;2.A_107_103 1.A_13_9;1.A_14_10;1.A_15_11;1.A_16_12;1.A_38_34;1.A_43_39;1.A_44_40;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_58_54;1.A_68_64;1.A_69_65;1.A_70_66;1.A_71_67;1.A_105_101;1.A_106_102;1.A_110_106;1.A_114_110;2.A_103_99;2.A_107_103;2.A_111_107 15.0 0.54 12.0 0.69 15.0 Some GSH -1241274 170 6T2T__B__GSH 0.973 0.075 10.02 1.0 20.0 1.0 A 301.0 B 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;A;B;.;.;A;C;B;.;.;.;. 9;12;7;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;9;7;8;9;8 8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;7;8;8 8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T2T_A:ASP.11-.;6T2T_A:ARG.13-.;6T2T_A:SER.14-.;6T2T_A:PRO.15-.;6T2T_A:PRO.16-.;6T2T_A:VAL.17-.;6T2T_A:ARG.18-.;6T2T_A:CYS.20-.;6T2T_A:VAL.36-.;6T2T_A:ASN.37-.;6T2T_A:LEU.38-.;6T2T_A:PHE.39-.;6T2T_A:GLY.41-.;6T2T_A:GLU.42-.;6T2T_A:GLN.43-.;6T2T_A:PHE.44-.;6T2T_A:PHE.48-.;6T2T_A:ASN.52-.;6T2T_A:GLN.54-.;6T2T_A:HIS.55-.;6T2T_A:SER.56-.;6T2T_A:VAL.57-.;6T2T_A:PRO.58-.;6T2T_A:THR.59-.;6T2T_A:LEU.67-.;6T2T_A:THR.68-.;6T2T_A:ASP.69-.;6T2T_A:SER.70-.;6T2T_A:HIS.71-.;6T2T_A:ALA.72-.;6T2T_A:ILE.73-.;6T2T_A:LEU.74-.;6T2T_A:LEU.102-.;6T2T_A:GLU.105-.;6T2T_A:CYS.106-.;6T2T_A:PHE.110-.;6T2T_A:ARG.111-.;6T2T_A:SER.114-.;6T2T_A:MET.117-.;6T2T_A:SER.165-.;6T2T_A:THR.169-.;6T2T_A:LEU.208-.;6T2T_C:MPD..-. 8.0 0.0 5.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.35;8.24;8.52;9.04;8.46;8.83;9.29;9.15;10.29;9.23;9.12;9.35;10.35;9.56;11.38;10.73;11.07;12.42;13.63;12.33 9.350000381469727;8.239999771118164;8.520000457763672;9.039999961853027;8.460000038146973;8.829999923706055;9.289999961853027;9.15000057220459;10.289999961853027;9.229999542236328;9.120000839233398;9.350000381469727;10.350000381469727;9.5600004196167;11.380000114440918;10.729999542236328;11.069999694824219;12.420000076293945;13.630000114440918;12.329999923706055 8.479999542236328;8.595000267028809;8.389999866485596;8.34000015258789;8.4399995803833;8.65000057220459;8.850000381469727;9.145000457763672;9.449999809265137;9.120000839233398;9.350000381469727;10.289999961853027;9.859999656677246;9.15000057220459;9.120000839233398;10.899999618530273;11.180000305175781;11.1850004196167;11.069999694824219;11.4399995803833 False 20.0 20.0 0.0 0.2208294868469238 0.3469753265380859 1.3 0.16 0.16 0.72 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.75 0.87 2307.0 0.7310301478916041 14.647709489940638 12.229999542236328 1.3 1.3 ? 6T2T True 0.0 False True 6T2T_GSH_B 6t2t 2019-10-09 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.3 6t2t__1__1.A_2.A__2.B_2.C 6t2t 1 artifact 39 16 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 2.B;2.C A;A 2;3 6t2t__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 8.43295;-5.3286999999999995;28.836650000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 13 1.A_107_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_107_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_57_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_43_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_110_type:hydrophobic_contacts;2.A_55_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_69_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_68_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;2.A A;A 1;1 238;238 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.D;2.C;2.D A;A;A 4;3;4 2.A_69_65;2.A_43_39;2.A_55_51;2.A_110_106;2.A_71_67;2.A_57_53;2.A_68_64;2.A_70_66;1.A_107_103 1.A_103_99;1.A_107_103;1.A_111_107;2.A_13_9;2.A_14_10;2.A_15_11;2.A_16_12;2.A_38_34;2.A_43_39;2.A_44_40;2.A_54_50;2.A_55_51;2.A_56_52;2.A_57_53;2.A_58_54;2.A_68_64;2.A_69_65;2.A_70_66;2.A_71_67;2.A_105_101;2.A_106_102;2.A_110_106;2.A_114_110 15.0 0.54 12.0 0.69 15.0 Some GSH -1248688 308 4KGI__E__GSH 0.971 0.075 15.11 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.065;0.077;0.093;0.058;0.078;0.082;0.096;0.107;0.136;0.15;0.14;0.069;0.075;0.149;0.071;0.064;0.08;0.064;0.067;0.088;0.068;0.079;0.108;0.068;0.068;0.11;0.083;0.126;0.14;0.101;0.158;0.117;0.138;0.11;0.079;0.081;0.053;0.061;0.063;0.096;0.136;0.165;0.109;0.086;0.1;0.128;0.105;0.093;0.126;0.076;0.129;0.099;0.106;0.098;0.113 -0.709;-0.317;-0.582;-0.722;-0.225;-0.167;0.447;0.208;1.013;1.365;0.842;-0.612;-0.584;1.139;-0.926;-0.669;-0.289;-0.659;-0.989;-0.029;-0.765;-0.392;0.295;-0.482;-0.517;-0.255;-0.127;0.836;1.14;0.102;1.333;0.622;1.004;0.261;-0.801;-0.261;-0.843;-0.821;-0.879;0.051;1.282;1.591;0.392;-0.608;0.416;0.804;0.073;0.117;0.77;-0.302;0.809;-0.417;0.228;-0.504;0.659 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29.08;30.6;32.71;30.85;31.28;31.32;31.32;34.7;32.91;36.61;34.9;39.25 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KGI_A:PHE.26-.;4KGI_A:TYR.27-.;4KGI_A:LYS.28-.;4KGI_A:PRO.29-.;4KGI_A:GLY.30-.;4KGI_A:ALA.31-.;4KGI_A:CYS.32-.;4KGI_A:SER.33-.;4KGI_A:LEU.34-.;4KGI_A:ALA.35-.;4KGI_A:SER.36-.;4KGI_A:ASP.53-.;4KGI_A:LEU.54-.;4KGI_A:MET.55-.;4KGI_A:LYS.57-.;4KGI_A:TYR.65-.;4KGI_A:PHE.66-.;4KGI_A:ASN.69-.;4KGI_A:LYS.71-.;4KGI_A:GLY.72-.;4KGI_A:GLN.73-.;4KGI_A:VAL.74-.;4KGI_A:PRO.75-.;4KGI_A:ALA.76-.;4KGI_A:THR.86-.;4KGI_A:GLU.87-.;4KGI_A:GLY.88-.;4KGI_A:VAL.89-.;4KGI_A:ALA.90-.;4KGI_A:ILE.91-.;4KGI_A:MET.92-.;4KGI_A:ALA.124-.;4KGI_A:THR.125-.;4KGI_A:HIS.128-.;4KGI_A:LYS.129-.;4KGI_A:PHE.131-.;4KGI_A:THR.132-.;4KGI_A:PHE.135-.;4KGI_A:ARG.136-.;4KGI_A:PRO.137-.;4KGI_A:TYR.179-.;4KGI_A:THR.182-.;4KGI_A:VAL.183-.;4KGI_B:GLU.118-.;4KGI_B:TRP.119-.;4KGI_B:LEU.120-.;4KGI_B:ASN.121-.;4KGI_B:TYR.122-.;4KGI_B:ILE.123-.;4KGI_B:ALA.124-.;4KGI_B:THR.125-.;4KGI_B:GLU.126-.;4KGI_B:LEU.127-.;4KGI_B:LYS.154-.;4KGI_D:TYR.19-. 0.0 0.0 2.0 0.0 0.0 False False E . 2.0 35.0 20.0 0.0 False 11.21;6.72;15.67;11.74;13.07;10.68;11.54;12.94;13.8;11.88;8.98;8.3;10.31;10.14;13.89;15.04;22.31;30.72;30.37;32.98;13.45;13.45;8.06;12.82;12.82;13.85;13.85;14.26;10.78;12.16;12.16;16.67;18.05;26.78;26.78 11.210000038146973;6.71999979019165;15.670000076293945;11.739999771118164;13.069999694824219;10.680000305175781;11.539999961853027;12.9399995803833;13.800000190734863;11.880000114440918;8.979999542236328;8.300000190734863;10.3100004196167;10.140000343322754;13.890000343322754;15.039999961853027;22.309999465942383;30.720001220703125;30.369998931884766;32.980003356933594;13.449999809265137;13.449999809265137;8.0600004196167;12.820000648498535;12.820000648498535;13.850000381469727;13.850000381469727;14.260000228881836;10.779999732971191;12.160000801086426;12.160000801086426;16.670000076293945;18.049999237060547;26.780000686645508;26.780000686645508 12.320000648498535;12.160000801086426;11.829999923706055;11.845000267028809;11.880000114440918;12.414999961853027;12.865000247955322;13.460000038146973;13.65000057220459;13.800000190734863;14.899999618530273;15.279999732971191;14.520000457763672;14.170000076293945;13.800000190734863;18.049999237060547;17.8799991607666;18.295000076293945;18.300000190734863;18.170000076293945;12.630000591278076;11.739999771118164;12.4399995803833;12.924999713897705;12.160000801086426;12.640000343322754;12.24000072479248;13.15000057220459;15.539999961853027;14.615000247955322;13.75;13.880000114440918;18.100000381469727;18.100000381469727;16.670000076293945 False 35.0 20.0 0.0 0.6839883327484131 2.829720497131348 1.6 0.2100 0.1759 3.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.06 6.28 14054.0 1.1792164715660047 26.43854196654159 22.21000099182129 1.6 1.6 2.5 4KGI True 0.0340999999999999 False True 4KGI_GSH_E 4kgi 2013-04-29 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.6 4kgi__1__1.A_1.B__1.E 4kgi 1 artifact 32 20 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.E A 2 4kgi__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 1.1897;-6.4793;8.2994 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 32 20 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_128_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;1.A_128_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_129_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_57_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_57_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.B_121_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.I A 3 1.A_179_156;1.A_57_34;1.A_74_51;1.A_132_109;1.A_129_106;1.A_87_64;1.A_88_65;1.A_73_50;1.A_128_105;1.B_121_98 1.A_28_5;1.A_30_7;1.A_31_8;1.A_32_9;1.A_33_10;1.A_54_31;1.A_55_32;1.A_57_34;1.A_65_42;1.A_69_46;1.A_71_48;1.A_72_49;1.A_73_50;1.A_74_51;1.A_75_52;1.A_86_63;1.A_87_64;1.A_88_65;1.A_89_66;1.A_91_68;1.A_124_101;1.A_128_105;1.A_129_106;1.A_132_109;1.A_135_112;1.A_136_113;1.A_179_156;1.A_186_163;1.B_121_98;1.B_122_99;1.B_125_102;1.B_126_103 15.0 1.91 18.0 1.34 23.0 ['O11,C1', 'CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['7201', '1901', '6970', '34', '1637'] ['1.22', '1.34', '1.45', '1.53', '1.33'] ['0.03', '0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.02', '0.00'] ['2.25', '3.89', '-2.22', '-3.84', '3.56'] ['1.29', '1.42', '1.41', '1.48', '1.41'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,C2', 'O32,C3,CA3'] ['639', '372', '85', '303'] ['113.38', '113.04', '109.76', '112.74'] ['3.41', '2.23', '2.06', '3.47'] ['0.03', '0.10', '0.70', '0.18'] ['2.25', '-2.42', '-2.04', '2.70'] ['121.06', '107.63', '105.56', '122.11'] ['HSG'] ['1.53'] ['0.57'] ['17'] Pass GSH -1248689 309 4KGI__F__GSH 0.974 0.082 14.61 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.08;0.086;0.12;0.099;0.118;0.134;0.117;0.138;0.098;0.104;0.082;0.082;0.074;0.089;0.075;0.088;0.087;0.089;0.131;0.119;0.12;0.138;0.06;0.07;0.167;0.086;0.087;0.065;0.066;0.079;0.079;0.07;0.092;0.113;0.061;0.08;0.111;0.097;0.117;0.101;0.099;0.136;0.076;0.129;0.124;0.077;0.104;0.073;0.073;0.052;0.08;0.121;0.129;0.118 -0.697;-0.003;0.594;-0.034;0.794;0.984;0.622;1.004;-0.432;0.175;-0.754;-0.232;-0.398;-0.645;-0.376;-0.029;-0.054;0.243;0.669;0.568;0.689;0.804;-0.763;-0.715;1.526;-0.692;-0.046;-0.709;-0.623;-0.801;-0.205;-0.732;-0.052;0.396;-0.64;-0.257;-0.24;0.146;0.601;0.261;0.048;0.861;-0.302;0.809;0.522;-0.833;0.384;-0.409;-0.485;-1.062;-0.274;0.875;0.809;0.627 0.96;0.961;0.97;0.981;0.973;0.949;0.985;0.976;0.978;0.968;0.963;0.965;0.972;0.961;0.967;0.974;0.961;0.986;0.977;0.971;0.97;0.979;0.968;0.945;0.912;0.952;0.969;0.959;0.967;0.965;0.971;0.97;0.965;0.976;0.984;0.964;0.975;0.989;0.961;0.973;0.971;0.985;0.977;0.97;0.985;0.974;0.961;0.964;0.956;0.971;0.914;0.974;0.975;0.964 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A 10;15;9;9;13;9;6;8;10;9;10;12;13;10;8;5;6;7;7;9;6;7;9;9;9;10;13;12;9;10;5;10;8;8;6;8;10;5;8;6;9;9;6;8;11;10;12;8;12;12;8;13;8;8 9;14;8;8;12;8;5;7;9;8;9;11;12;9;7;4;5;6;6;8;5;6;8;8;8;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7 9;14;8;8;12;8;5;7;9;8;9;11;12;9;7;4;5;6;6;8;5;6;8;8;8;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KGI_A:GLU.118-.;4KGI_A:TRP.119-.;4KGI_A:LEU.120-.;4KGI_A:ASN.121-.;4KGI_A:TYR.122-.;4KGI_A:ILE.123-.;4KGI_A:ALA.124-.;4KGI_A:THR.125-.;4KGI_A:GLU.126-.;4KGI_A:LEU.127-.;4KGI_A:LYS.154-.;4KGI_B:PHE.26-.;4KGI_B:TYR.27-.;4KGI_B:LYS.28-.;4KGI_B:PRO.29-.;4KGI_B:GLY.30-.;4KGI_B:ALA.31-.;4KGI_B:CYS.32-.;4KGI_B:SER.33-.;4KGI_B:LEU.34-.;4KGI_B:ALA.35-.;4KGI_B:SER.36-.;4KGI_B:ASP.53-.;4KGI_B:LEU.54-.;4KGI_B:MET.55-.;4KGI_B:LYS.57-.;4KGI_B:TYR.65-.;4KGI_B:PHE.66-.;4KGI_B:ASN.69-.;4KGI_B:LYS.71-.;4KGI_B:GLY.72-.;4KGI_B:GLN.73-.;4KGI_B:VAL.74-.;4KGI_B:PRO.75-.;4KGI_B:ALA.76-.;4KGI_B:THR.86-.;4KGI_B:GLU.87-.;4KGI_B:GLY.88-.;4KGI_B:VAL.89-.;4KGI_B:ALA.90-.;4KGI_B:ILE.91-.;4KGI_B:MET.92-.;4KGI_B:ALA.124-.;4KGI_B:THR.125-.;4KGI_B:HIS.128-.;4KGI_B:LYS.129-.;4KGI_B:PHE.131-.;4KGI_B:THR.132-.;4KGI_B:PHE.135-.;4KGI_B:ARG.136-.;4KGI_B:PRO.137-.;4KGI_B:TYR.179-.;4KGI_B:THR.182-.;4KGI_B:VAL.183-. 0.0 0.0 2.0 0.0 0.0 False True F . 2.0 35.0 20.0 0.0 False 12.17;7.41;10.46;12.19;10.57;9.6;10.73;12.31;13.8;11.26;7.7;10.54;11.44;6.95;14.24;12.17;21.4;32.39;36.56;28.34;14.6;14.6;8.89;11.52;11.52;12.88;12.88;13.51;9.24;8.34;8.34;17.09;14.61;25.68;25.68 12.170000076293945;7.410000324249268;10.460000038146973;12.190000534057617;10.569999694824219;9.600000381469727;10.729999542236328;12.3100004196167;13.800000190734863;11.260000228881836;7.699999809265137;10.539999961853027;11.4399995803833;6.950000286102295;14.239999771118164;12.170000076293945;21.399999618530273;32.38999938964844;36.560001373291016;28.34000015258789;14.600000381469727;14.600000381469727;8.890000343322754;11.520000457763672;11.520000457763672;12.880000114440918;12.880000114440918;13.510000228881836;9.239999771118164;8.34000015258789;8.34000015258789;17.09000015258789;14.610000610351562;25.68000030517578;25.68000030517578 12.09000015258789;12.010000228881836;11.760000228881836;11.540000438690186;11.855000495910645;12.180000305175781;12.3100004196167;12.75;12.880000114440918;13.025000095367432;13.510000228881836;14.460000038146973;13.675000190734863;12.880000114440918;12.039999961853027;17.239999771118164;17.399999618530273;18.364999771118164;18.280000686645508;19.25;11.825000286102295;12.3100004196167;12.190000534057617;12.620000839233398;12.09000015258789;12.010000228881836;12.695000171661377;12.210000038146973;14.579999923706055;13.100000381469727;12.0600004196167;12.329999923706055;17.21000099182129;15.350000381469727;17.64000129699707 False 35.0 20.0 0.0 0.6995394229888916 2.829720497131348 1.6 0.2100 0.1759 3.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.06 6.28 14054.0 1.1792164715660047 26.43854196654159 22.21000099182129 1.6 1.6 2.5 4KGI True 0.0340999999999999 False False 4KGI_GSH_F 4kgi 2013-04-29 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.6 4kgi__1__1.A_1.B__1.F 4kgi 1 artifact 32 19 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.F B 2 4kgi__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -19.53775;-6.1145000000000005;4.603149999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 12 32 19 1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_128_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;1.B_128_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_136_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_129_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_57_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_57_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_121_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_126_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.J;1.I B;A 3;3 1.B_54_31;1.B_128_105;1.B_57_34;1.B_179_156;1.B_74_51;1.B_88_65;1.B_87_64;1.B_73_50;1.B_129_106;1.B_136_113;1.A_126_103;1.A_121_98 1.A_121_98;1.A_122_99;1.A_125_102;1.A_126_103;1.B_28_5;1.B_30_7;1.B_31_8;1.B_32_9;1.B_33_10;1.B_54_31;1.B_55_32;1.B_57_34;1.B_65_42;1.B_69_46;1.B_71_48;1.B_72_49;1.B_73_50;1.B_74_51;1.B_75_52;1.B_86_63;1.B_87_64;1.B_88_65;1.B_89_66;1.B_91_68;1.B_124_101;1.B_128_105;1.B_129_106;1.B_132_109;1.B_135_112;1.B_136_113;1.B_179_156;1.B_186_163 15.0 1.79 18.0 1.59 23.0 ['O11,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['7201', '1901', '34', '1637'] ['1.22', '1.34', '1.53', '1.33'] ['0.03', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.02', '0.00'] ['2.12', '3.26', '-4.18', '3.69'] ['1.28', '1.41', '1.48', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['639', '7200', '2669', '1899', '34'] ['113.38', '124.09', '122.02', '122.95', '114.19'] ['3.41', '2.27', '1.83', '1.69', '1.12'] ['0.05', '0.00', '0.10', '0.01', '0.25'] ['2.68', '-2.78', '2.63', '-2.03', '-2.99'] ['122.51', '117.77', '126.82', '119.53', '110.84'] ['SG2'] ['3.04'] ['0.55'] ['19'] Fail GSH -1248690 310 4KGI__G__GSH 0.917 0.119 23.61 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.087;0.065;0.072;0.054;0.04;0.075;0.087;0.113;0.123;0.139;0.158;0.117;0.202;0.179;0.331;0.217;0.132;0.162;0.097;0.087;0.075;0.09;0.08;0.102;0.115;0.084;0.135;0.124;0.105;0.107;0.138;0.152;0.147;0.09;0.107;0.119;0.087;0.074;0.107;0.187;0.355;0.151;0.107;0.093;0.083;0.067;0.08;0.116;0.099;0.084;0.136;0.168;0.094;0.079;0.123;0.083 -0.092;-0.642;-0.911;-0.803;-0.967;-0.324;0.184;0.323;0.673;1.117;1.188;0.601;1.619;2.139;5.045;1.358;1.173;2.008;-0.07;-0.676;-0.283;-0.397;-0.366;0.173;0.577;-0.17;0.113;0.674;0.287;0.396;1.091;1.204;1.297;-0.039;0.205;-0.175;-0.092;-0.387;0.468;1.185;5.315;1.688;0.33;-0.026;-0.093;-0.888;-0.183;0.49;-0.034;-0.127;1.037;1.77;0.048;-0.711;0.673;-0.739 0.97;0.945;0.965;0.972;0.987;0.978;0.986;0.966;0.961;0.967;0.964;0.834;0.924;0.729;0.629;0.844;0.832;0.925;0.874;0.921;0.954;0.945;0.946;0.971;0.978;0.959;0.973;0.973;0.979;0.983;0.96;0.972;0.916;0.961;0.961;0.944;0.958;0.938;0.913;0.846;0.845;0.973;0.961;0.975;0.969;0.966;0.955;0.927;0.969;0.963;0.968;0.954;0.97;0.97;0.938;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.48;14.59;14.95;14.39;15.55;17.06;19.2;27.0;23.81;25.38;23.57;17.38;17.51;18.66;18.66;23.04;32.4;28.58;30.46;28.28;16.87;17.53;16.16;18.84;17.22;15.0;22.41;14.03;20.17;17.98;21.2;26.08;20.24;21.04;20.66;20.66;26.9;16.84;24.2;21.57;31.29;13.85;15.4;19.67;16.43;18.6;21.1;35.81;46.79;57.49;16.62;18.47;22.32;22.32;25.32;25.32;42.97;42.97;56.14;56.14;68.98;68.98;68.98;19.49;18.94;17.95;20.72;22.79;26.28;24.57;22.73;27.34;27.34;31.53;31.53;29.48;29.48;16.86;16.38;17.72;19.04;20.24;19.66;19.66;15.1;17.36;15.54;13.68;18.42;18.12;20.83;22.1;22.1;22.1;15.35;14.14;13.79;13.07;12.25;18.6;18.42;16.97;14.7;14.7;22.32;13.31;9.4;13.46;11.29;12.92;12.06;15.97;11.28;15.5;15.5;14.48;11.58;11.25;11.48;11.4;12.55;13.07;11.44;13.44;13.9;13.5;15.06;15.06;15.68;13.72;13.72;13.72;16.13;16.13;16.13;11.4;9.93;11.16;11.97;10.09;13.68;11.91;12.1;12.1;12.1;12.51;15.85;10.19;12.89;10.77;13.66;15.01;19.02;12.92;12.92;16.39;28.33;28.43;31.46;31.71;26.06;27.28;24.73;34.0;34.12;31.27;32.73;32.73;32.73;29.68;29.68;29.68;32.44;34.37;37.36;36.88;42.36;45.09;49.48;46.37;38.93;41.24;50.83;50.83;42.54;40.8;41.59;49.98;43.44;41.15;45.43;42.3;51.05;48.96;52.12;52.12;49.37;54.52;54.52;54.52;50.76;50.76;50.76;42.67;51.08;55.61;59.17;50.55;63.37;94.6;62.59;51.2;61.29;60.65;60.65;76.04;76.04;75.11;75.11;75.11;43.29;45.9;43.58;40.06;52.19;57.49;53.38;47.82;45.24;51.95;55.08;62.63;62.63;68.99;68.99;64.06;64.06;57.38;57.38;54.29;54.29;54.29;35.11;31.92;31.37;31.56;30.24;32.53;29.38;26.14;25.11;23.7;24.15;23.82;42.13;38.31;36.29;36.29;35.25;31.36;30.13;28.44;28.58;37.02;42.01;41.06;39.19;45.85;45.55;39.3;49.69;34.93;45.06;38.32;44.42;50.41;55.02;55.02;47.16;59.63;41.92;54.08;45.98;28.01;24.62;26.76;29.19;22.57;26.01;22.03;25.0;33.62;29.54;27.08;27.08;30.0;30.0;27.58;30.2;26.5;27.37;24.2;25.72;24.86;25.34;23.95;33.1;36.23;29.04;29.04;30.87;30.87;29.84;29.84;30.4;30.4;28.74;28.74;28.74;28.48;26.93;25.16;29.78;34.18;32.32;32.32;23.01;22.38;21.0;23.73;20.63;38.05;37.76;32.2;36.01;27.62;26.86;24.75;24.75;45.66;45.66;43.21;43.21;21.07;18.31;16.9;18.24;19.71;21.42;19.57;25.28;21.97;23.65;25.71;25.71;25.71;23.48;23.48;23.48;15.18;14.5;14.7;14.86;16.31;12.95;13.89;17.4;19.58;19.58;15.54;15.54;16.67;16.67;15.14;15.78;16.25;16.23;20.36;18.17;18.93;24.43;24.43;24.43;17.81;15.16;14.49;15.31;17.75;20.49;20.24;21.37;18.2;21.3;24.59;24.28;24.28;24.28;14.01;13.92;11.73;11.03;13.24;14.89;15.98;16.67;17.48;16.81;16.7;15.89;15.89;17.86;17.86;12.78;12.83;11.38;11.4;15.33;15.4;15.4;11.7;11.86;11.3;12.96;13.85;14.18;16.89;14.04;14.23;16.62;17.01;17.01;17.01;20.26;20.26;20.26;10.42;10.25;11.61;11.92;9.32;12.51;12.29;11.18;11.18;11.18;10.78;9.67;13.8;12.63;12.15;16.28;13.52;13.15;12.93;11.61;14.58;19.54;19.54;16.22;16.22;16.22;15.78;15.78;15.78;10.92;10.18;11.23;10.8;15.2;12.7;15.36;17.9;13.11;12.22;18.24;18.24;15.24;15.24;21.48;21.48;21.48;11.82;9.2;12.59;14.06;9.89;14.18;11.04;11.87;11.87;11.87;12.59;11.09;14.88;17.07;14.1;14.58;13.19;15.11;13.3;16.92;17.5;15.82;15.82;15.82;15.77;14.82;17.35;17.76;15.01;16.98;18.3;14.67;18.63;19.2;18.92;17.78;18.02;18.02;21.95;17.61;22.36;23.04;17.36;14.77;20.96;21.31;17.39;17.09;27.03;28.05;36.15;20.83;17.72;20.87;20.87;20.51;20.51;32.43;32.43;33.66;33.66;43.38;43.38;43.38;20.49;18.39;18.37;20.16;16.71;16.62;19.76;16.43;19.4;15.47;17.04;24.59;22.07;20.05;20.05;23.71;19.71;23.29;18.56;20.44;23.59;23.89;24.56;26.57;22.1;25.52;26.26;28.31;28.66;26.52;30.63;31.51;31.51;31.51;24.37;29.89;34.9;38.0;31.06;31.63;43.9;46.73;46.91;47.09;42.59;29.24;35.87;37.27;37.27;52.68;56.08;56.29;56.51;51.11;36.25;36.72;38.93;33.9;31.33;33.74;41.25;47.8;48.1;43.12;43.28;43.5;44.07;37.59;37.59;40.49;40.49;49.5;49.5;57.36;51.75;51.75;51.94;51.94;41.77;52.02;48.44;47.47;52.23;52.12;46.88;62.43;62.67;62.67;62.55;62.55;56.26;56.26;10.81;12.82;12.68;9.09;12.79;9.27;12.72;10.73;11.96;13.31;11.01;15.72;12.98;15.38;15.35;15.35;15.26;12.87;14.35;15.97;18.86;9.16;10.77;11.24;12.53;12.72;14.41;12.22;10.99;12.92;15.26;17.29;14.66;14.66;14.66;11.88;11.25;13.17;15.6;13.43;17.59;12.59;14.26;13.51;16.12;21.1;21.1;21.1;15.11;15.11;15.11;13.91;15.04;14.6;16.61;16.5;16.5;18.39;14.04;15.96;15.79;13.95;16.63;19.94;16.12;16.7;18.05;19.8;19.8;22.07;19.15;16.74;19.96;23.93;19.35;11.78;12.98;11.79;15.05;12.52;17.39;18.79;20.94;25.45;14.14;15.57;15.02;15.02;20.87;20.87;11.59;10.85;12.9;11.94;10.82;14.43;19.33;12.62;18.97;17.03;15.05;20.96;19.15;22.65;13.91;13.02;12.98;12.98;23.2;22.77;18.06;25.15;22.97;27.18;11.12;12.83;11.46;10.38;10.91;11.03;18.13;15.14;13.34;15.39;13.09;13.09;13.24;21.75;21.75;21.75;18.16;18.16;18.16;9.54;9.79;12.38;12.17;10.44;15.43;18.93;18.23;11.45;11.75;12.53;12.53;21.87;21.87;14.19;10.61;10.7;12.33;12.36;12.03;15.11;13.27;18.2;17.18;17.6;20.01;17.02;12.73;14.83;14.83;18.13;15.92;21.85;20.61;24.02;10.93;12.92;13.24;14.14;10.89;11.64;13.59;12.02;13.12;15.51;13.07;13.97;13.97;16.31;16.31;16.31;14.43;14.43;14.43;14.49;11.99;12.04;14.4;11.19;17.39;14.38;13.43;13.43;13.43;12.68;12.79;14.53;16.79;13.95;15.34;15.61;15.21;15.35;16.73;18.41;18.73;18.73;18.73;12.87;13.67;13.93;17.79;17.57;15.57;22.46;25.74;26.02;15.44;16.4;21.08;21.08;18.68;18.68;15.73;16.05;22.68;20.82;15.22;20.42;18.27;22.79;18.87;19.26;18.26;18.26;24.51;21.92;21.92;21.92;27.35;27.35;27.35;25.32;22.81;21.55;23.6;23.48;23.13;23.09;26.72;29.8;30.38;27.37;28.17;28.17;27.75;27.75;27.71;27.71;32.06;32.06;35.77;35.77;35.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;10;8;5;6;7;7;9;6;7;8;9;9;9;10;13;12;9;10;5;10;8;8;6;8;10;5;8;6;9;9;6;8;11;10;12;8;12;12;8;13;8;8;15;10;15;9;9;13;9;6;8;10;9;10 11;12;9;7;4;5;6;6;8;5;6;7;8;8;8;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7;14;9;14;8;8;12;8;5;7;9;8;9 11;12;9;7;4;5;6;6;8;5;6;7;8;8;8;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7;14;9;14;8;8;12;8;5;7;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KGI_C:PHE.26-.;4KGI_C:TYR.27-.;4KGI_C:LYS.28-.;4KGI_C:PRO.29-.;4KGI_C:GLY.30-.;4KGI_C:ALA.31-.;4KGI_C:CYS.32-.;4KGI_C:SER.33-.;4KGI_C:LEU.34-.;4KGI_C:ALA.35-.;4KGI_C:SER.36-.;4KGI_C:VAL.52-.;4KGI_C:ASP.53-.;4KGI_C:LEU.54-.;4KGI_C:MET.55-.;4KGI_C:LYS.57-.;4KGI_C:TYR.65-.;4KGI_C:PHE.66-.;4KGI_C:ASN.69-.;4KGI_C:LYS.71-.;4KGI_C:GLY.72-.;4KGI_C:GLN.73-.;4KGI_C:VAL.74-.;4KGI_C:PRO.75-.;4KGI_C:ALA.76-.;4KGI_C:THR.86-.;4KGI_C:GLU.87-.;4KGI_C:GLY.88-.;4KGI_C:VAL.89-.;4KGI_C:ALA.90-.;4KGI_C:ILE.91-.;4KGI_C:MET.92-.;4KGI_C:ALA.124-.;4KGI_C:THR.125-.;4KGI_C:HIS.128-.;4KGI_C:LYS.129-.;4KGI_C:PHE.131-.;4KGI_C:THR.132-.;4KGI_C:PHE.135-.;4KGI_C:ARG.136-.;4KGI_C:PRO.137-.;4KGI_C:TYR.179-.;4KGI_C:THR.182-.;4KGI_C:VAL.183-.;4KGI_C:TRP.186-.;4KGI_D:GLU.118-.;4KGI_D:TRP.119-.;4KGI_D:LEU.120-.;4KGI_D:ASN.121-.;4KGI_D:TYR.122-.;4KGI_D:ILE.123-.;4KGI_D:ALA.124-.;4KGI_D:THR.125-.;4KGI_D:GLU.126-.;4KGI_D:LEU.127-.;4KGI_D:LYS.154-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 35.0 20.0 0.0 False 16.92;14.69;15.23;14.41;19.47;18.76;18.67;18.14;22.71;18.13;20.45;18.73;18.05;16.85;22.88;21.45;27.5;45.37;56.82;47.03;20.3;20.3;17.63;22.51;22.51;22.41;22.41;21.75;24.54;20.22;20.22;27.45;25.73;33.0;33.0 16.920000076293945;14.690000534057617;15.229999542236328;14.40999984741211;19.469999313354492;18.760000228881836;18.670000076293945;18.14000129699707;22.71000099182129;18.130001068115234;20.44999885559082;18.73000144958496;18.049999237060547;16.849998474121094;22.8799991607666;21.44999885559082;27.5;45.369998931884766;56.81999969482422;47.029998779296875;20.299999237060547;20.299999237060547;17.630001068115234;22.510000228881836;22.510000228881836;22.40999984741211;22.40999984741211;21.75;24.540000915527344;20.220001220703125;20.220001220703125;27.44999885559082;25.73000144958496;33.0;33.0 17.720001220703125;18.23000144958496;17.4399995803833;17.6200008392334;16.670000076293945;18.65000057220459;19.579999923706055;20.829999923706055;20.869998931884766;22.18000030517578;22.40999984741211;25.22000026702881;24.75;21.94999885559082;20.135000228881836;31.059999465942383;33.82000160217285;36.5049991607666;41.25;32.94499969482422;16.90999984741211;18.600000381469727;18.73000144958496;20.220001220703125;18.130001068115234;20.5;18.670000076293945;21.359999656677246;23.59000015258789;20.65999984741211;22.339999198913574;19.614999771118164;31.059999465942383;38.04999923706055;32.52499961853027 False 35.0 20.0 0.0 0.7107367515563965 2.829720497131348 1.6 0.2100 0.1759 3.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.06 6.28 14054.0 1.1792164715660047 26.43854196654159 22.21000099182129 1.6 1.6 2.5 4KGI True 0.0340999999999999 False True 4KGI_GSH_G 4kgi 2013-04-29 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.6 4kgi__2__1.C_1.D__1.G 4kgi 2 artifact 32 16 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.G C 2 4kgi__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 33.43489999999999;-30.9497;-35.193799999999996 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 32 16 1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_128_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;1.C_128_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_179_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_121_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_125_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.K C 3 1.C_179_162;1.C_57_40;1.C_74_57;1.C_87_70;1.C_88_71;1.C_73_56;1.C_128_111;1.D_125_108;1.D_121_104 1.C_28_11;1.C_30_13;1.C_31_14;1.C_32_15;1.C_33_16;1.C_54_37;1.C_55_38;1.C_57_40;1.C_65_48;1.C_66_49;1.C_69_52;1.C_71_54;1.C_72_55;1.C_73_56;1.C_74_57;1.C_75_58;1.C_86_69;1.C_87_70;1.C_88_71;1.C_89_72;1.C_91_74;1.C_124_107;1.C_128_111;1.C_129_112;1.C_132_115;1.C_136_119;1.C_179_162;1.C_186_169;1.D_121_104;1.D_122_105;1.D_125_108;1.D_126_109 15.0 2.08 18.0 1.48 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['4.74', '-2.78', '5.75'] ['1.44', '1.50', '1.46'] ['CB1,CA1,N1', 'O12,C1,O11', 'CG1,CB1,CA1', 'C2,CA2,N2', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '7200', '29', '3342', '303', '9832'] ['110.17', '124.09', '113.84', '111.16', '112.74', '123.30'] ['2.62', '2.27', '2.33', '2.72', '3.47', '2.49'] ['0.03', '0.00', '2.07', '0.00', '0.36', '0.04'] ['-2.19', '-2.62', '-2.65', '-2.23', '2.43', '-2.11'] ['104.44', '118.13', '107.67', '105.10', '121.17', '118.03'] Pass GSH -1248691 311 4KGI__H__GSH 0.927 0.1 28.03 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.065;0.084;0.099;0.081;0.069;0.089;0.147;0.09;0.085;0.075;0.119;0.069;0.07;0.072;0.085;0.08;0.049;0.105;0.116;0.121;0.112;0.107;0.125;0.141;0.261;0.167;0.479;0.353;0.221;0.108;0.207;0.1;0.127;0.133;0.09;0.091;0.085;0.085;0.075;0.11;0.125;0.098;0.085;0.105;0.126;0.168;0.094;0.101;0.116;0.118;0.109;0.14;0.162;0.317;0.142;0.094;0.086;0.095 -0.918;-0.063;0.045;-0.355;-0.534;-0.219;1.297;-0.039;-0.623;-0.584;-0.175;-0.958;-0.569;-0.453;-0.707;-0.274;-0.791;0.351;1.032;0.477;0.385;0.396;0.554;1.227;2.609;1.825;8.221;3.487;1.421;0.523;3.269;-0.016;-0.05;0.85;-0.397;-0.078;-0.173;-0.099;-0.365;-0.255;0.693;0.104;-0.099;0.209;0.646;1.77;0.048;0.093;-0.222;0.776;0.374;1.392;0.769;4.543;1.444;0.048;-0.209;0.266 0.97;0.936;0.96;0.965;0.97;0.965;0.916;0.961;0.972;0.956;0.944;0.953;0.968;0.951;0.966;0.969;0.975;0.953;0.978;0.972;0.946;0.966;0.962;0.7;0.883;0.691;0.833;0.866;0.852;0.815;0.9;0.867;0.845;0.925;0.916;0.939;0.97;0.984;0.946;0.965;0.957;0.957;0.971;0.971;0.976;0.954;0.97;0.966;0.935;0.948;0.881;0.895;0.846;0.824;0.957;0.983;0.96;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;15;9;9;13;9;6;8;10;9;10;10;12;13;10;8;5;6;7;7;9;6;7;8;9;9;9;10;10;13;12;9;10;5;10;8;8;6;8;10;5;8;6;9;9;6;8;11;10;12;8;12;12;8;13;8;8;15 9;14;8;8;12;8;5;7;9;8;9;9;11;12;9;7;4;5;6;6;8;5;6;7;8;8;8;9;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7;14 9;14;8;8;12;8;5;7;9;8;9;9;11;12;9;7;4;5;6;6;8;5;6;7;8;8;8;9;9;12;11;8;9;4;9;7;7;5;7;9;4;7;5;8;8;5;7;10;9;11;7;11;11;7;12;7;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KGI_C:GLU.118-.;4KGI_C:TRP.119-.;4KGI_C:LEU.120-.;4KGI_C:ASN.121-.;4KGI_C:TYR.122-.;4KGI_C:ILE.123-.;4KGI_C:ALA.124-.;4KGI_C:THR.125-.;4KGI_C:GLU.126-.;4KGI_C:LEU.127-.;4KGI_C:LYS.129-.;4KGI_C:LYS.154-.;4KGI_D:PHE.26-.;4KGI_D:TYR.27-.;4KGI_D:LYS.28-.;4KGI_D:PRO.29-.;4KGI_D:GLY.30-.;4KGI_D:ALA.31-.;4KGI_D:CYS.32-.;4KGI_D:SER.33-.;4KGI_D:LEU.34-.;4KGI_D:ALA.35-.;4KGI_D:SER.36-.;4KGI_D:VAL.52-.;4KGI_D:ASP.53-.;4KGI_D:LEU.54-.;4KGI_D:MET.55-.;4KGI_D:LYS.56-.;4KGI_D:LYS.57-.;4KGI_D:TYR.65-.;4KGI_D:PHE.66-.;4KGI_D:ASN.69-.;4KGI_D:LYS.71-.;4KGI_D:GLY.72-.;4KGI_D:GLN.73-.;4KGI_D:VAL.74-.;4KGI_D:PRO.75-.;4KGI_D:ALA.76-.;4KGI_D:THR.86-.;4KGI_D:GLU.87-.;4KGI_D:GLY.88-.;4KGI_D:VAL.89-.;4KGI_D:ALA.90-.;4KGI_D:ILE.91-.;4KGI_D:MET.92-.;4KGI_D:ALA.124-.;4KGI_D:THR.125-.;4KGI_D:HIS.128-.;4KGI_D:LYS.129-.;4KGI_D:PHE.131-.;4KGI_D:THR.132-.;4KGI_D:PHE.135-.;4KGI_D:ARG.136-.;4KGI_D:PRO.137-.;4KGI_D:TYR.179-.;4KGI_D:THR.182-.;4KGI_D:VAL.183-.;4KGI_D:TRP.186-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 35.0 20.0 0.0 False 19.98;18.64;18.1;23.09;16.07;18.3;17.82;21.14;22.12;20.2;19.53;20.4;20.87;21.46;28.46;29.61;43.7;57.27;64.43;59.4;23.98;23.98;22.37;21.96;21.96;21.39;21.39;24.24;23.44;25.76;25.76;34.15;35.53;52.44;52.44 19.979999542236328;18.64000129699707;18.100000381469727;23.09000015258789;16.06999969482422;18.299999237060547;17.81999969482422;21.14000129699707;22.1200008392334;20.200000762939453;19.530000686645508;20.399999618530273;20.869998931884766;21.459999084472656;28.459999084472656;29.610000610351562;43.70000076293945;57.27000045776367;64.43000030517578;59.400001525878906;23.979999542236328;23.979999542236328;22.369998931884766;21.959999084472656;21.959999084472656;21.389999389648438;21.389999389648438;24.240001678466797;23.440000534057617;25.760000228881836;25.760000228881836;34.14999771118164;35.529998779296875;52.44000244140625;52.44000244140625 18.27999973297119;19.380001068115234;18.700000762939453;17.56999969482422;18.790000915527344;20.75;22.1200008392334;23.770000457763672;23.979999542236328;24.889999389648438;26.43000030517578;28.75;28.459999084472656;24.869998931884766;23.71000099182129;33.75;37.739999771118164;46.01999855041504;49.68499946594238;37.880001068115234;18.920000076293945;17.515000343322754;20.5;21.459999084472656;19.73000144958496;20.85999870300293;22.389999389648438;23.979999542236328;27.579999923706055;25.760000228881836;23.645000457763672;22.625;33.75;41.55999946594238;34.96500015258789 False 35.0 20.0 0.0 0.6856698989868164 2.829720497131348 1.6 0.2100 0.1759 3.45 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.06 6.28 14054.0 1.1792164715660047 26.43854196654159 22.21000099182129 1.6 1.6 2.5 4KGI True 0.0340999999999999 False True 4KGI_GSH_H 4kgi 2013-04-29 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.6 4kgi__2__1.C_1.D__1.H 4kgi 2 artifact 31 17 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.H D 2 4kgi__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 20.66785;-32.4447;-18.9475 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 31 17 1.D_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_74_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_128_type:hydrogen_bonds__donortype:Npl__acceptortype:O2__protisdon:True__sidechain:True;1.D_128_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_73_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.D_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.D_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_121_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_126_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;1.D C;D 1;1 223;223 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.L D 3 1.D_128_111;1.D_57_40;1.D_179_162;1.D_74_57;1.D_132_115;1.D_88_71;1.D_87_70;1.D_73_56;1.C_126_109;1.C_121_104 1.C_121_104;1.C_122_105;1.C_125_108;1.C_126_109;1.D_28_11;1.D_30_13;1.D_31_14;1.D_32_15;1.D_33_16;1.D_54_37;1.D_55_38;1.D_57_40;1.D_65_48;1.D_69_52;1.D_71_54;1.D_72_55;1.D_73_56;1.D_74_57;1.D_75_58;1.D_86_69;1.D_87_70;1.D_88_71;1.D_89_72;1.D_91_74;1.D_124_107;1.D_128_111;1.D_129_112;1.D_132_115;1.D_136_119;1.D_179_162;1.D_186_169 15.0 1.86 18.0 1.6 23.0 ['C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['843', '285', '285'] ['45.56', '103.43', '103.47'] ['18.83', '35.31', '35.96'] ['0.15', '0.91', '0.88'] ['4.39', '0.70', '0.70'] ['133.72', '130.95', '-49.16'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.28', '5.22'] ['1.43', '1.45'] ['O12,C1,CA1', 'C2,CA2,N2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['639', '3342', '1637', '34'] ['113.38', '111.16', '122.99', '114.19'] ['3.41', '2.72', '2.15', '1.12'] ['0.13', '0.02', '0.23', '1.85'] ['2.06', '-2.27', '-2.51', '3.86'] ['120.41', '104.98', '117.61', '118.54'] ['SG2'] ['3.08'] ['0.49'] ['27'] Pass GSH -1252903 17 6F66__E__GSH 0.866 0.204 24.66 0.77 20.0 1.0 A 302.0 E 4.0 . True 0.084;0.104;0.089;0.072;0.081;0.074;0.084;0.091;0.095;0.08;0.106;0.08;0.084;0.083;0.107;0.124;0.15;0.092;0.088;0.081;0.097;0.102;0.103;0.15;0.094;0.098;0.093;0.08;0.102;0.087;0.093;0.076;0.099;0.109;0.137;0.087;0.13;0.14;0.081;0.112;0.083;0.106;0.136;0.115;0.096;0.084;0.09;0.105;0.139;0.085;0.134;0.112 -0.348;0.415;-0.061;-0.392;-0.261;-0.427;-0.193;0.062;0.126;-0.299;-0.163;-0.366;-0.261;-0.378;0.262;0.699;0.569;-0.084;-0.064;-0.355;0.071;0.123;-0.426;0.31;-0.086;0.091;0.081;-0.212;-0.373;-0.177;-0.113;-0.302;0.067;0.306;0.143;-0.248;0.236;1.392;-0.261;-0.063;-0.154;0.313;0.864;0.41;-0.034;-0.17;0.014;0.202;0.172;-0.284;1.228;nan 0.953;0.964;0.962;0.978;0.973;0.973;0.981;0.964;0.972;0.977;0.968;0.977;0.967;0.951;0.942;0.925;0.867;0.964;0.953;0.964;0.942;0.945;0.959;0.948;0.968;0.981;0.973;0.974;0.964;0.976;0.965;0.978;0.975;0.965;0.895;0.962;0.938;0.923;0.966;0.961;0.948;0.947;0.946;0.93;0.964;0.977;0.968;0.967;0.928;0.959;0.922;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.63;9.24;15.65;14.49;9.64;11.16;13.15;12.53;15.16;11.09;11.57;11.57;13.39;15.78;15.78;15.78;15.04;15.04;15.04;11.73;12.86;11.56;15.28;14.99;13.87;14.94;17.59;14.57;15.83;16.5;20.31;14.07;15.43;17.98;17.98;17.93;21.11;17.49;19.0;24.37;12.21;13.71;14.63;19.02;19.25;19.41;17.85;14.65;16.45;23.1;23.29;21.42;21.42;21.42;10.85;16.39;16.24;14.2;23.37;13.02;19.67;28.05;28.05;28.05;13.8;13.06;16.81;15.48;16.22;16.38;21.94;28.39;29.99;25.77;23.6;16.55;15.67;19.47;19.47;26.33;34.06;35.99;30.93;28.32;13.51;13.23;12.7;10.83;15.66;11.99;16.21;15.87;18.79;18.79;14.38;12.74;9.26;13.47;11.82;10.33;10.43;15.85;11.11;12.4;12.4;12.51;12.51;19.02;19.02;8.86;13.76;14.58;13.83;13.41;12.29;15.5;16.15;19.02;17.04;17.06;18.19;10.63;16.51;16.09;16.09;18.6;19.38;22.83;20.45;21.83;11.01;9.93;12.02;11.05;17.09;13.22;11.91;20.5;20.5;20.5;11.67;16.07;13.12;10.94;11.2;10.58;11.11;10.85;13.73;9.25;14.01;19.29;13.44;13.44;13.02;16.48;11.11;10.65;11.94;10.74;9.78;14.17;13.65;13.02;11.64;13.33;10.58;12.42;12.78;14.33;17.0;17.0;16.38;16.38;15.62;15.62;13.97;12.7;12.7;14.91;14.91;9.95;17.57;12.76;12.43;13.92;16.23;18.84;11.94;21.08;16.71;19.47;19.47;19.47;22.6;22.6;22.6;16.51;13.89;16.07;17.38;17.58;16.91;13.68;19.81;16.67;21.1;20.29;20.29;20.29;16.42;16.42;16.42;16.14;20.83;23.14;20.76;22.59;31.54;28.58;35.14;19.37;25.0;27.1;27.1;18.7;17.84;17.5;21.13;13.44;16.58;16.18;20.3;22.44;21.41;16.12;19.9;19.9;19.42;19.42;19.42;24.36;24.36;24.36;17.03;23.64;30.91;28.8;28.45;23.52;34.68;30.54;20.44;28.37;34.14;34.14;28.22;41.62;41.62;41.62;36.65;36.65;36.65;24.13;27.34;35.76;40.42;33.66;31.89;40.59;40.78;36.87;39.38;46.98;28.96;32.81;40.4;40.4;38.27;38.27;48.71;48.71;48.93;47.25;47.25;56.38;56.38;24.09;24.04;26.86;28.19;20.01;23.82;24.04;20.85;28.9;28.84;24.01;24.01;28.59;28.59;25.02;25.02;25.02;21.89;23.41;19.68;21.52;18.69;17.92;19.91;18.81;16.81;16.57;13.58;26.26;28.09;22.42;22.42;23.89;22.58;20.17;19.89;16.3;15.89;18.68;16.96;15.82;14.94;20.93;18.19;17.01;19.07;22.41;17.93;17.93;20.41;20.41;20.88;19.52;20.53;18.76;31.9;28.23;26.58;23.42;38.28;38.28;33.87;33.87;31.9;31.9;18.29;15.73;15.16;18.7;14.67;18.99;19.15;25.62;21.95;18.87;17.61;17.61;22.79;22.98;22.98;22.98;30.75;30.75;30.75;17.19;17.09;15.41;18.94;12.99;20.82;24.77;50.2;50.73;20.63;20.51;15.58;15.58;24.98;24.98;29.72;29.72;60.24;60.24;60.87;60.87;60.87;14.52;17.9;14.87;12.45;17.76;20.77;36.2;33.43;43.76;17.42;21.48;21.32;21.32;24.93;24.93;43.44;43.44;40.12;40.12;52.51;52.51;52.51;14.18;13.08;13.77;15.55;13.64;16.36;20.01;19.75;17.01;15.7;16.37;19.63;19.63;24.01;24.01;24.01;23.7;23.7;23.7;13.43;14.26;10.31;12.26;13.19;13.93;11.1;17.11;15.83;15.83;16.72;16.72;13.32;13.32;13.44;14.62;13.82;14.85;16.24;16.13;17.55;19.49;19.49;19.49;18.07;14.74;10.68;13.46;15.42;21.68;17.69;18.51;18.51;18.51;13.48;12.52;12.5;11.11;11.12;10.51;15.93;19.54;20.27;16.17;15.02;13.34;13.34;12.61;12.61;9.72;12.79;11.95;11.62;13.33;13.29;11.66;15.35;15.99;15.99;15.95;12.2;12.14;11.38;11.7;12.04;14.97;17.84;13.95;14.64;14.57;14.45;14.45;17.97;21.41;21.41;21.41;16.74;16.74;16.74;9.14;10.2;10.76;11.56;11.88;10.97;12.24;14.26;14.26;14.26;11.65;10.58;11.92;12.29;9.01;11.74;14.48;15.29;13.98;12.69;10.81;10.81;14.09;14.09;18.35;18.35;18.35;11.97;12.61;14.39;13.13;12.42;17.18;12.98;19.71;14.37;15.14;14.9;14.9;20.61;15.57;15.57;15.57;23.66;23.66;23.66;13.29;17.29;17.46;15.74;16.4;27.11;18.34;24.9;18.67;15.95;20.74;19.68;19.68;32.54;32.54;11.11;12.67;12.89;12.93;11.01;19.48;16.32;22.68;13.33;15.2;13.21;13.21;27.22;27.22;16.95;17.39;19.66;17.78;16.96;25.11;33.64;42.18;49.3;44.63;53.2;20.34;20.86;20.36;20.36;30.13;30.13;40.37;40.37;50.61;53.56;53.56;63.84;63.84;18.57;20.28;18.25;21.83;22.72;26.68;37.57;35.65;36.87;28.52;30.77;22.28;24.34;27.26;27.26;45.08;42.78;44.25;34.22;36.93;10.83;10.75;15.8;16.18;10.79;11.12;14.41;10.87;12.43;18.02;14.01;12.99;12.9;12.94;12.94;17.29;13.04;14.91;21.62;16.81;16.73;16.26;16.56;17.8;19.18;14.22;16.48;13.53;11.55;16.41;15.79;20.07;19.51;23.02;23.02;17.06;17.06;19.77;19.77;16.24;19.69;19.69;18.94;18.94;15.61;16.27;17.82;16.86;15.03;17.54;16.54;18.09;15.77;18.05;20.8;15.49;18.73;19.53;18.04;18.04;19.85;21.71;18.93;21.66;18.59;17.85;18.91;23.59;21.0;19.63;20.44;18.06;21.43;22.69;23.56;24.52;24.52;24.52;21.67;21.67;21.67;22.34;24.31;29.24;27.54;26.12;23.79;20.3;29.17;31.34;31.34;28.55;28.55;24.36;24.36;23.84;24.67;26.41;24.78;27.33;46.44;65.83;58.86;28.61;29.61;32.8;32.8;55.72;55.72;70.63;70.63;70.63;21.9;21.45;25.94;21.1;23.43;25.81;16.39;25.94;26.28;25.74;28.12;28.12;30.97;19.67;19.67;19.67;31.12;31.12;31.12;11.15;9.59;12.85;11.0;10.12;11.13;10.19;13.37;11.5;12.14;13.35;12.23;12.23;12.23;11.71;11.89;9.04;9.91;12.78;14.06;14.27;15.34;15.34;15.34;10.68;14.13;11.38;9.91;11.06;12.81;14.22;18.24;12.82;16.96;13.28;13.28;15.38;17.06;17.06;17.06;21.89;21.89;21.89;10.18;12.93;14.39;12.49;14.01;27.14;20.57;30.11;22.69;12.22;15.52;16.81;16.81;32.57;32.57;10.65;12.79;15.27;15.74;15.99;23.78;27.61;17.71;12.78;15.35;19.19;19.19;21.25;21.25;13.52;13.74;10.99;15.95;16.58;17.64;33.31;13.15;26.69;19.4;35.52;28.2;16.22;16.49;19.9;19.9;39.97;15.78;32.02;23.28;33.84;20.78;22.85;24.16;18.53;30.42;25.78;21.62;23.7;31.95;42.17;20.69;24.53;24.28;27.22;24.29;26.33;27.42;29.0;22.23;36.5;25.94;28.44;29.44;32.67;29.15;31.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;8;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;12;13;8;8;9;9;8;6;9;10;9;13;16 8;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;7;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;8;7;5;8;9;8;12;16 8;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;7;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8;8;7;5;8;9;8;12;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F66_A:LEU.9-.;6F66_A:TYR.10-.;6F66_A:THR.11-.;6F66_A:ALA.12-.;6F66_A:PHE.14-.;6F66_A:SER.15-.;6F66_A:PRO.16-.;6F66_A:TYR.17-.;6F66_A:ALA.18-.;6F66_A:HIS.19-.;6F66_A:ARG.20-.;6F66_A:VAL.21-.;6F66_A:VAL.37-.;6F66_A:ASP.38-.;6F66_A:ILE.39-.;6F66_A:LEU.40-.;6F66_A:ARG.41-.;6F66_A:MET.43-.;6F66_A:PHE.47-.;6F66_A:ASN.51-.;6F66_A:PRO.52-.;6F66_A:LEU.53-.;6F66_A:LYS.54-.;6F66_A:LYS.55-.;6F66_A:ILE.56-.;6F66_A:PRO.57-.;6F66_A:ALA.58-.;6F66_A:ALA.79-.;6F66_A:GLU.80-.;6F66_A:SER.81-.;6F66_A:LEU.82-.;6F66_A:ALA.83-.;6F66_A:MET.84-.;6F66_A:LEU.85-.;6F66_A:GLU.116-.;6F66_A:ASN.120-.;6F66_A:ARG.124-.;6F66_A:PHE.128-.;6F66_A:PHE.168-.;6F66_A:ARG.171-.;6F66_A:TYR.175-.;6F66_A:VAL.233-.;6F66_A:PRO.234-.;6F66_A:MET.235-.;6F66_A:LEU.236-.;6F66_B:THR.110-.;6F66_B:ALA.113-.;6F66_B:LEU.114-.;6F66_B:GLU.116-.;6F66_B:ASN.117-.;6F66_B:TYR.118-.;6F66_C:CUT..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 35.0 20.0 35.0 False 18.57;21.77;10.71;12.39;12.92;18.17;21.78;26.18;24.7;20.55;23.07;26.12;17.86;25.33;33.71;35.51;26.21;36.55;38.14;42.99;22.28;22.28;26.13;21.8;21.8;26.14;26.14;24.65;27.68;30.39;30.39;40.45;42.61;31.45;31.45 18.56999969482422;21.770000457763672;10.710000038146973;12.390000343322754;12.920000076293945;18.170000076293945;21.780000686645508;26.18000030517578;24.700000762939453;20.549999237060547;23.06999969482422;26.1200008392334;17.85999870300293;25.329999923706055;33.709999084472656;35.5099983215332;26.21000099182129;36.54999923706055;38.13999938964844;42.9900016784668;22.280000686645508;22.280000686645508;26.130001068115234;21.799999237060547;21.799999237060547;26.14000129699707;26.14000129699707;24.649999618530273;27.68000030517578;30.389999389648438;30.389999389648438;40.45000076293945;42.6099967956543;31.44999885559082;31.44999885559082 16.88499927520752;17.010000228881836;16.09000015258789;15.96999979019165;16.09000015258789;17.934999465942383;18.429999351501465;19.420000076293945;21.625;19.81999969482422;21.479999542236328;21.225000381469727;20.44999885559082;20.44999885559082;19.899999618530273;23.825000762939453;23.520000457763672;24.0;26.1200008392334;23.06999969482422;17.625000953674316;16.88499927520752;17.610000610351562;19.149999618530273;18.190000534057617;17.074999809265137;17.760000228881836;19.420000076293945;21.8149995803833;20.780000686645508;19.550000190734863;21.77500057220459;24.520000457763672;24.040000915527344;21.789999961853027 False 35.0 20.0 0.0 0.4562649726867676 2.842409133911133 1.75 0.224 0.1878 1.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.23 0.41 8187.0 0.8782416756321467 22.09712353520479 19.56999969482422 1.749 1.749 ? 6F66 True 0.0362 False False 6F66_GSH_E 6f66 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.749 6f66__1__1.A_1.B__1.C_1.E 6f66 1 holo 57 28 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.E A;A 2;4 6f66__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -1.0673999999999997;-13.45865;28.23225 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 31 16 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_55_type:hydrophobic_contacts;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_124_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C;1.L A;A 2;7 1.A_80_76;1.A_124_120;1.A_54_50;1.A_20_16;1.A_55_51;1.A_56_52;1.A_17_13;1.A_81_77;1.A_82_78;1.B_117_113;1.B_118_114 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_47_43;1.A_51_47;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_120_116;1.A_124_120;1.A_128_124;1.A_168_164;1.A_233_229;1.B_113_109;1.B_114_110;1.B_117_113;1.B_118_114 15.0 2.37 18.0 1.74 23.0 ['C3,CA3,N3,C2'] ['843'] ['43.92'] ['17.65'] ['0.17'] ['4.86'] ['130.80'] ['CD1,N2', 'C2,N3', 'CA3,C3'] ['1901', '1637', '303'] ['1.34', '1.33', '1.51'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['5.72', '6.30', '2.32'] ['1.46', '1.47', '1.56'] ['O11,C1,CA1', 'O12,C1,CA1', 'CA2,C2,N3', 'O2,C2,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '639', '366', '1637', '303', '9832'] ['122.14', '113.38', '116.54', '122.99', '112.74', '123.30'] ['3.53', '3.41', '2.02', '2.15', '3.47', '2.49'] ['0.06', '0.27', '0.49', '0.00', '0.22', '0.05'] ['-2.84', '3.35', '2.58', '-2.61', '3.01', '-3.27'] ['112.13', '124.78', '121.75', '117.38', '123.21', '115.16'] Some GSH -1252905 19 6F66__K__GSH 0.872 0.166 25.8 0.79 20.0 1.0 B 303.0 K 4.0 . True 0.089;0.081;0.08;0.137;0.081;0.125;0.107;0.113;0.115;0.107;0.085;0.086;0.087;0.097;0.099;0.081;0.074;0.081;0.091;0.099;0.159;0.155;0.095;0.079;0.084;0.109;0.092;0.157;0.087;0.085;0.087;0.103;0.107;0.105;0.087;0.087;0.088;0.083;0.075;0.095;0.139;0.094;0.14;0.104;0.078;0.094;0.123;0.108;0.12;0.127 -0.061;-0.189;-0.453;0.143;-0.355;0.984;0.254;0.461;0.577;0.468;-0.215;-0.152;-0.046;0.171;0.056;-0.579;-0.522;-0.339;-0.243;0.048;1.615;0.652;-0.019;-0.317;-0.302;0.306;-0.598;0.419;-0.273;-0.173;-0.054;0.155;0.396;-0.328;-0.177;-0.27;-0.032;-0.277;-0.584;0.171;0.172;-0.123;0.403;0.384;-0.345;-0.363;0.757;0.295;0.517;nan 0.977;0.983;0.98;0.895;0.964;0.934;0.945;0.938;0.948;0.933;0.979;0.971;0.958;0.972;0.969;0.968;0.98;0.975;0.92;0.951;0.907;0.857;0.972;0.967;0.975;0.946;0.947;0.95;0.958;0.959;0.986;0.958;0.965;0.945;0.978;0.967;0.941;0.985;0.977;0.97;0.928;0.978;0.926;0.937;0.973;0.968;0.89;0.886;0.928;0.909 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;9;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;9;6;10;7;9;6;9;9;13;10;9;12;12;12;12;8;8;9;16 7;5;8;9;8;12;8;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;8;5;9;6;8;5;8;8;12;9;8;11;11;11;11;7;7;8;16 7;5;8;9;8;12;8;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;8;5;9;6;8;5;8;8;12;9;8;11;11;11;11;7;7;8;16 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F66_A:THR.110-.;6F66_A:ALA.113-.;6F66_A:LEU.114-.;6F66_A:GLU.116-.;6F66_A:ASN.117-.;6F66_A:TYR.118-.;6F66_B:LEU.9-.;6F66_B:THR.11-.;6F66_B:ALA.12-.;6F66_B:PHE.14-.;6F66_B:SER.15-.;6F66_B:PRO.16-.;6F66_B:TYR.17-.;6F66_B:ALA.18-.;6F66_B:HIS.19-.;6F66_B:ARG.20-.;6F66_B:VAL.21-.;6F66_B:VAL.37-.;6F66_B:ASP.38-.;6F66_B:ILE.39-.;6F66_B:LEU.40-.;6F66_B:ARG.41-.;6F66_B:MET.43-.;6F66_B:PHE.47-.;6F66_B:ASN.51-.;6F66_B:LEU.53-.;6F66_B:LYS.54-.;6F66_B:LYS.55-.;6F66_B:ILE.56-.;6F66_B:PRO.57-.;6F66_B:ALA.58-.;6F66_B:ILE.78-.;6F66_B:ALA.79-.;6F66_B:GLU.80-.;6F66_B:SER.81-.;6F66_B:LEU.82-.;6F66_B:ALA.83-.;6F66_B:MET.84-.;6F66_B:LEU.85-.;6F66_B:TYR.115-.;6F66_B:GLU.116-.;6F66_B:ASN.120-.;6F66_B:ARG.124-.;6F66_B:PHE.128-.;6F66_B:PHE.168-.;6F66_B:ARG.171-.;6F66_B:VAL.233-.;6F66_B:PRO.234-.;6F66_B:MET.235-.;6F66_H:CUT..-. 0.0 0.0 0.0 0.0 0.0 False False K . 4.0 35.0 20.0 35.0 False 25.05;22.44;12.31;13.07;15.54;21.22;24.47;31.85;30.45;25.16;29.6;30.09;16.49;20.28;37.04;30.47;25.66;38.26;40.28;26.31;30.06;30.06;26.93;25.47;25.47;29.36;29.36;30.19;35.53;24.33;24.33;44.44;36.56;30.79;30.79 25.049999237060547;22.440000534057617;12.3100004196167;13.069999694824219;15.539999961853027;21.220001220703125;24.469999313354492;31.849998474121094;30.44999885559082;25.15999984741211;29.600000381469727;30.09000015258789;16.489999771118164;20.280000686645508;37.040000915527344;30.469999313354492;25.65999984741211;38.26000213623047;40.28000259399414;26.309999465942383;30.059999465942383;30.059999465942383;26.93000030517578;25.469999313354492;25.469999313354492;29.35999870300293;29.35999870300293;30.190000534057617;35.529998779296875;24.329999923706055;24.329999923706055;44.44000244140625;36.560001373291016;30.790000915527344;30.790000915527344 18.280000686645508;17.530000686645508;16.559999465942383;16.35999870300293;15.78499984741211;19.210000038146973;19.25;20.355000495910645;23.789999961853027;19.65999984741211;21.899999618530273;21.65000057220459;20.989999771118164;20.94999885559082;19.489999771118164;25.15999984741211;25.300000190734863;25.579999923706055;25.369999885559082;26.09000015258789;18.984999656677246;17.530000686645508;18.280000686645508;20.420000076293945;18.90999984741211;17.730000495910645;18.610000610351562;19.25;24.30500030517578;22.280000686645508;19.25;18.389999389648438;25.619999885559082;25.720001220703125;22.44999885559082 False 35.0 20.0 0.0 0.4428014755249023 2.842409133911133 1.75 0.224 0.1878 1.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.23 0.41 8187.0 0.8782416756321467 22.09712353520479 19.56999969482422 1.749 1.749 ? 6F66 True 0.0362 False False 6F66_GSH_K 6f66 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.749 6f66__1__1.A_1.B__1.H_1.K 6f66 1 holo 58 25 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.H;1.K B;B 2;4 6f66__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 -11.5509;1.2828;11.81775 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 14 1.A_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:N3+__acceptortype:O2__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.M;1.H B;B 7;2 1.A_118_114;1.A_117_113;1.B_20_16;1.B_81_77;1.B_55_51;1.B_17_13;1.B_80_76;1.B_82_78;1.B_56_52 1.A_113_109;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_47_43;1.B_51_47;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_84_80;1.B_116_112;1.B_120_116;1.B_168_164;1.B_235_231 15.0 2.25 18.0 1.71 23.0 ['O12,C1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['7199', '1901', '10000', '1637'] ['1.30', '1.34', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.40', '5.55', '-2.65', '5.83'] ['1.22', '1.45', '1.18', '1.46'] ['CB1,CA1,N1', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['31', '85', '366', '34', '241'] ['110.17', '109.76', '116.54', '114.19', '113.06'] ['2.62', '2.06', '2.02', '1.12', '3.08'] ['0.72', '1.09', '0.84', '1.96', '1.24'] ['-2.45', '-2.91', '2.75', '-4.50', '-2.24'] ['103.75', '103.77', '122.10', '109.14', '106.16'] Some GSH -1253865 210 1GNE__B__GSH 1.0 A 233.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.99;6.36;5.77;3.35;5.53;5.83;3.44;4.74;5.96;6.82;7.15;5.89;7.35;7.51;7.42;8.72;2.6;3.99;3.63;4.05;3.51;2.72;3.45;2.86;3.15;2.9;2.0;3.17;3.42;4.14;5.4;5.79;4.6;6.22;5.37;7.59;6.1;7.27;3.64;3.76;4.7;4.78;4.36;2.0;4.04;2.26;4.48;7.11;7.53;7.79;6.92;6.56;6.71;8.37;10.69;6.1;4.29;6.44;8.13;9.14;7.69;6.84;6.88;7.65;8.56;7.72;8.04;9.79;10.05;11.09;8.78;7.55;8.61;6.94;8.8;6.99;6.41;7.62;7.05;7.53;10.53;11.47;10.41;11.36;11.8;13.73;13.98;13.73;13.91;11.24;12.35;7.73;7.27;8.0;10.45;8.68;9.71;10.31;9.42;11.55;5.67;5.4;6.34;8.31;3.48;3.24;3.08;3.62;2.0;2.23;2.42;6.96;6.44;6.72;5.47;6.09;7.36;8.05;6.81;6.87;7.93;7.41;7.21;7.19;9.87;7.69;8.31;6.43;5.76;6.46;4.57;2.83;2.0;2.1;4.11;3.57;4.28;8.02;2.48;2.17;3.79;6.11;6.37;7.12;9.39;6.74;5.65;6.22;6.67;3.24;5.67;5.25;3.86;6.59;6.18;4.89;4.57;6.16;6.8;6.8;3.67;4.4;3.78;3.87;4.74;5.76;6.09;8.69;6.13;3.47;2.52;4.61;8.11;2.76;2.0;5.53;5.83;5.34;8.31;5.53;6.1;6.06;4.28;5.93;6.14;7.2;8.4;3.86;6.01;4.47;5.26;6.91;3.17;2.92;4.29;2.0;5.57;4.69;3.97;5.02;4.93;5.32;5.44;4.31;7.01;7.11;6.81;6.55;6.51;6.65;8.06;5.24;8.56;6.1;6.76;8.8;8.63;7.42;7.1;4.47;7.03;7.21;7.81;5.08;7.79;7.85;7.85;9.25;7.2;6.38;7.21;8.35;4.16;5.12;4.17;5.72;5.04;8.43;8.73;10.95;14.06;12.29;11.01;11.18;12.03;10.3;8.49;7.62;8.52;9.57;9.58;10.13;10.41;9.95;11.0;11.14;10.07;9.33;8.85;10.15;11.56;12.85;11.88;12.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;9;10;5;9;8;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;9;13;13;10;5;15;10 4;12;14;8;9;4;8;7;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;14;9 4;12;14;8;9;4;8;7;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;14;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GNE_A:GLY.5-.;1GNE_A:TYR.6-.;1GNE_A:TRP.7-.;1GNE_A:ILE.9-.;1GNE_A:LYS.10-.;1GNE_A:GLY.11-.;1GNE_A:LEU.12-.;1GNE_A:VAL.13-.;1GNE_A:TRP.40-.;1GNE_A:ARG.41-.;1GNE_A:LYS.44-.;1GNE_A:PHE.51-.;1GNE_A:PRO.52-.;1GNE_A:ASN.53-.;1GNE_A:LEU.54-.;1GNE_A:PRO.55-.;1GNE_A:TYR.56-.;1GNE_A:THR.65-.;1GNE_A:GLN.66-.;1GNE_A:SER.67-.;1GNE_A:MET.68-.;1GNE_A:ALA.69-.;1GNE_A:ILE.70-.;1GNE_A:LEU.99-.;1GNE_A:TYR.103-.;1GNE_A:TYR.110-.;1GNE_A:GLN.203-.;1GNE_A:GLY.204-.;1GNE_A:TRP.205-.;1GNE_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 5.36;3.11;2.0;4.11;2.0;3.53;6.4;8.44;9.87;9.82;12.94;12.28;12.55;13.47;19.31;11.13;10.11;9.89;10.67;9.19 5.360000133514404;3.109999895095825;2.0;4.110000133514404;2.0;3.5299999713897705;6.400000095367432;8.4399995803833;9.869999885559082;9.820000648498535;12.9399995803833;12.279999732971191;12.550000190734863;13.469999313354492;19.309999465942383;11.130000114440918;10.110000610351562;9.890000343322754;10.670000076293945;9.190000534057617 6.099999904632568;6.400000095367432;6.144999980926514;6.010000228881836;6.179999828338623;6.609999895095825;6.87000036239624;7.010000228881836;7.81000018119812;7.150000095367432;7.190000057220459;7.150000095367432;7.269999980926514;6.87000036239624;7.110000133514404;7.28000020980835;7.619999885559082;7.81000018119812;8.170000076293945;8.3100004196167 False 20.0 20.0 0.0 0.1179234981536865 0.126382827758789 2.5 NotAvailable 0.219 22.9 3.48 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2051.0 2.928350711817534 9.09333015383307 8.350000381469727 2.5 1GNE False 1GNE_GSH_B 1gne 1994-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 1gne__1__1.A__1.B 1gne 1 artifact 19 10 1.A A 1 232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B A 2 1gne__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -13.4678;22.8833;23.435499999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 10 1.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.C;1.C A;A 3;3 1.A_40_39;1.A_66_65;1.A_54_53;1.A_44_43;1.A_53_52;1.A_67_66 1.A_6_5;1.A_7_6;1.A_9_8;1.A_12_11;1.A_40_39;1.A_44_43;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_103_102;1.A_110_109;2.A_96_95;2.A_100_99;2.A_107_106 15.0 1.55 18.0 2.87 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '117', '1624', '285', '285'] ['58.63', '49.28', '48.02', '54.04', '76.55', '94.90', '25.58', '61.27', '54.15'] ['17.95', '12.93', '19.35', '4.43', '3.15', '14.66', '6.60', '21.07', '28.55'] ['22.61', '9.22', '9.61', '32.71', '49.23', '8.53', '0.17', '13.63', '2.61'] ['0.00', '2.13', '0.54', '0.00', '0.00', '1.71', '0.74', '0.00', '0.35'] ['135.57', '-104.78', '-99.32', '-119.71', '82.42', '-161.61', '31.21', '63.30', '-128.52'] ['CB1,CG1', 'CG1,CD1', 'CA2,C2'] ['3419', '2693', '3516'] ['1.52', '1.51', '1.52'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.90', '-3.06', '2.30'] ['1.43', '1.45', '1.58'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '372', '2669', '471', '1899', '746', '34', '85', '3515', '655', '303', '9832'] ['113.84', '113.04', '122.02', '115.83', '122.95', '121.65', '111.28', '109.76', '120.45', '121.37', '112.74', '123.30'] ['2.33', '2.23', '1.83', '1.73', '1.69', '2.57', '1.43', '2.06', '2.10', '2.48', '3.47', '2.49'] ['1.58', '7.82', '0.33', '0.42', '0.02', '0.94', '3.97', '0.66', '0.06', '0.05', '0.03', '0.09'] ['-2.43', '7.42', '-2.80', '-2.91', '3.48', '4.67', '4.90', '2.41', '-3.79', '2.10', '2.26', '-4.07'] ['108.16', '129.61', '116.89', '110.78', '128.83', '133.66', '118.28', '114.73', '112.48', '126.58', '120.58', '113.15'] ['HB22'] ['1.83'] ['0.44'] ['70'] yes ['CA1'] ['WRONG HAND'] GSH -1253866 211 1GNE__B__GSH 1.0 A 233.0 B 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.99;6.36;5.77;3.35;5.53;5.83;3.44;4.74;5.96;6.82;7.15;5.89;7.35;7.51;7.42;8.72;2.6;3.99;3.63;4.05;3.51;2.72;3.45;2.86;3.15;2.9;2.0;3.17;3.42;4.14;5.4;5.79;4.6;6.22;5.37;7.59;6.1;7.27;3.64;3.76;4.7;4.78;4.36;2.0;4.04;2.26;4.48;7.11;7.53;7.79;6.92;6.56;6.71;8.37;10.69;6.1;4.29;6.44;8.13;9.14;7.69;6.84;6.88;7.65;8.56;7.72;8.04;9.79;10.05;11.09;8.78;7.55;8.61;6.94;8.8;6.99;6.41;7.62;7.05;7.53;10.53;11.47;10.41;11.36;11.8;13.73;13.98;13.73;13.91;11.24;12.35;7.73;7.27;8.0;10.45;8.68;9.71;10.31;9.42;11.55;5.67;5.4;6.34;8.31;3.48;3.24;3.08;3.62;2.0;2.23;2.42;6.96;6.44;6.72;5.47;6.09;7.36;8.05;6.81;6.87;7.93;7.41;7.21;7.19;9.87;7.69;8.31;6.43;5.76;6.46;4.57;2.83;2.0;2.1;4.11;3.57;4.28;8.02;2.48;2.17;3.79;6.11;6.37;7.12;9.39;6.74;5.65;6.22;6.67;3.24;5.67;5.25;3.86;6.59;6.18;4.89;4.57;6.16;6.8;6.8;3.67;4.4;3.78;3.87;4.74;5.76;6.09;8.69;6.13;3.47;2.52;4.61;8.11;2.76;2.0;5.53;5.83;5.34;8.31;5.53;6.1;6.06;4.28;5.93;6.14;7.2;8.4;3.86;6.01;4.47;5.26;6.91;3.17;2.92;4.29;2.0;5.57;4.69;3.97;5.02;4.93;5.32;5.44;4.31;7.01;7.11;6.81;6.55;6.51;6.65;8.06;5.24;8.56;6.1;6.76;8.8;8.63;7.42;7.1;4.47;7.03;7.21;7.81;5.08;7.79;7.85;7.85;9.25;7.2;6.38;7.21;8.35;4.16;5.12;4.17;5.72;5.04;8.43;8.73;10.95;14.06;12.29;11.01;11.18;12.03;10.3;8.49;7.62;8.52;9.57;9.58;10.13;10.41;9.95;11.0;11.14;10.07;9.33;8.85;10.15;11.56;12.85;11.88;12.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;9;10;5;9;8;15;12;10;12;8;9;9;8;13;8;10;7;9;6;9;9;13;13;10;5;15;10 4;12;14;8;9;4;8;7;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;14;9 4;12;14;8;9;4;8;7;14;11;9;11;7;8;8;7;12;7;9;6;8;5;8;8;12;12;9;4;14;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GNE_A:GLY.5-.;1GNE_A:TYR.6-.;1GNE_A:TRP.7-.;1GNE_A:ILE.9-.;1GNE_A:LYS.10-.;1GNE_A:GLY.11-.;1GNE_A:LEU.12-.;1GNE_A:VAL.13-.;1GNE_A:TRP.40-.;1GNE_A:ARG.41-.;1GNE_A:LYS.44-.;1GNE_A:PHE.51-.;1GNE_A:PRO.52-.;1GNE_A:ASN.53-.;1GNE_A:LEU.54-.;1GNE_A:PRO.55-.;1GNE_A:TYR.56-.;1GNE_A:THR.65-.;1GNE_A:GLN.66-.;1GNE_A:SER.67-.;1GNE_A:MET.68-.;1GNE_A:ALA.69-.;1GNE_A:ILE.70-.;1GNE_A:LEU.99-.;1GNE_A:TYR.103-.;1GNE_A:TYR.110-.;1GNE_A:GLN.203-.;1GNE_A:GLY.204-.;1GNE_A:TRP.205-.;1GNE_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 5.36;3.11;2.0;4.11;2.0;3.53;6.4;8.44;9.87;9.82;12.94;12.28;12.55;13.47;19.31;11.13;10.11;9.89;10.67;9.19 5.360000133514404;3.109999895095825;2.0;4.110000133514404;2.0;3.5299999713897705;6.400000095367432;8.4399995803833;9.869999885559082;9.820000648498535;12.9399995803833;12.279999732971191;12.550000190734863;13.469999313354492;19.309999465942383;11.130000114440918;10.110000610351562;9.890000343322754;10.670000076293945;9.190000534057617 6.099999904632568;6.400000095367432;6.144999980926514;6.010000228881836;6.179999828338623;6.609999895095825;6.87000036239624;7.010000228881836;7.81000018119812;7.150000095367432;7.190000057220459;7.150000095367432;7.269999980926514;6.87000036239624;7.110000133514404;7.28000020980835;7.619999885559082;7.81000018119812;8.170000076293945;8.3100004196167 False 20.0 20.0 0.0 0.1179234981536865 0.126382827758789 2.5 NotAvailable 0.219 22.9 3.48 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 2051.0 2.928350711817534 9.09333015383307 8.350000381469727 2.5 1GNE False 1GNE_GSH_B 1gne 1994-06-16 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 1gne__1__1.A_2.A__2.B 1gne 1 artifact 19 11 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B A 2 1gne__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -22.8833;13.4678;5.6295 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 2.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_100_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 232;232 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.C;1.C A;A 3;3 2.A_66_65;2.A_44_43;2.A_67_66;2.A_40_39;2.A_53_52;2.A_54_53;1.A_100_99 1.A_96_95;1.A_100_99;1.A_107_106;2.A_6_5;2.A_7_6;2.A_9_8;2.A_12_11;2.A_40_39;2.A_44_43;2.A_52_51;2.A_53_52;2.A_54_53;2.A_55_54;2.A_65_64;2.A_66_65;2.A_67_66;2.A_68_67;2.A_103_102;2.A_110_109 15.0 1.55 18.0 2.87 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '117', '1624', '285', '285'] ['58.63', '49.28', '48.02', '54.04', '76.55', '94.90', '25.58', '61.27', '54.15'] ['17.95', '12.93', '19.35', '4.43', '3.15', '14.66', '6.60', '21.07', '28.55'] ['22.61', '9.22', '9.61', '32.71', '49.23', '8.53', '0.17', '13.63', '2.61'] ['0.00', '2.13', '0.54', '0.00', '0.00', '1.71', '0.74', '0.00', '0.35'] ['135.57', '-104.78', '-99.32', '-119.71', '82.42', '-161.61', '31.21', '63.30', '-128.52'] ['CB1,CG1', 'CG1,CD1', 'CA2,C2'] ['3419', '2693', '3516'] ['1.52', '1.51', '1.52'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.90', '-3.06', '2.30'] ['1.43', '1.45', '1.58'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '372', '2669', '471', '1899', '746', '34', '85', '3515', '655', '303', '9832'] ['113.84', '113.04', '122.02', '115.83', '122.95', '121.65', '111.28', '109.76', '120.45', '121.37', '112.74', '123.30'] ['2.33', '2.23', '1.83', '1.73', '1.69', '2.57', '1.43', '2.06', '2.10', '2.48', '3.47', '2.49'] ['1.58', '7.82', '0.33', '0.42', '0.02', '0.94', '3.97', '0.66', '0.06', '0.05', '0.03', '0.09'] ['-2.43', '7.42', '-2.80', '-2.91', '3.48', '4.67', '4.90', '2.41', '-3.79', '2.10', '2.26', '-4.07'] ['108.16', '129.61', '116.89', '110.78', '128.83', '133.66', '118.28', '114.73', '112.48', '126.58', '120.58', '113.15'] ['HB22'] ['1.83'] ['0.44'] ['70'] yes ['CA1'] ['WRONG HAND'] GSH -1255890 243 4XT0__B__GSH 0.967 0.071 28.26 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.053;0.068;0.081;0.126;0.097;0.074;0.073;0.124;0.082;0.059;0.067;0.098;0.094;0.081;0.089;0.07;0.094;0.064;0.087;0.065;0.068;0.075;0.09;0.084;0.073;0.102;0.13;0.103;0.081;0.134;0.097;0.085;0.128;0.078;0.132;0.229;0.133;0.109;0.138;0.131;0.128;0.137;0.144;0.194;0.133;0.24;0.194;0.084 -1.181;-1.081;-0.578;0.184;-0.508;-0.822;-1.119;-0.519;-0.634;-1.304;-0.897;-0.461;-0.728;-0.722;-0.647;-0.937;-0.789;-0.865;-0.832;-1.183;-0.879;-0.764;-0.679;-0.656;-1.13;-0.344;0.194;-0.417;-0.965;0.208;-0.54;-0.467;0.316;-0.754;0.407;2.068;0.149;-0.391;0.143;0.147;0.172;0.182;-0.166;0.755;-0.15;1.07;1.826;-0.904 0.979;0.971;0.975;0.977;0.958;0.962;0.981;0.97;0.958;0.982;0.972;0.971;0.951;0.957;0.951;0.962;0.959;0.973;0.973;0.976;0.992;0.974;0.979;0.984;0.98;0.989;0.984;0.973;0.993;0.974;0.973;0.968;0.949;0.977;0.944;0.9;0.935;0.943;0.868;0.917;0.812;0.919;0.845;0.795;0.803;0.709;0.857;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.06;31.21;30.1;26.33;22.92;23.36;28.82;31.55;33.23;32.03;27.91;28.99;27.02;26.14;34.66;27.14;33.31;35.8;31.15;29.54;30.67;27.58;26.98;24.53;28.6;26.38;23.94;24.03;26.24;18.2;24.03;33.28;32.94;31.23;21.48;22.97;23.25;20.39;26.32;25.88;22.22;20.35;22.8;27.29;20.68;21.98;22.87;22.46;18.77;19.65;17.06;15.45;16.82;19.49;19.77;22.17;21.0;18.11;14.81;23.97;17.02;13.55;20.63;23.68;31.35;30.54;41.75;31.81;31.23;30.85;27.4;35.32;35.9;39.13;40.34;44.78;42.41;33.88;42.65;43.33;39.94;40.34;43.53;44.82;48.28;43.6;55.65;45.13;57.98;33.91;31.83;40.87;36.8;30.04;31.47;37.98;40.68;33.76;38.61;38.67;41.64;43.72;43.86;45.94;39.89;40.99;38.32;36.37;37.28;38.51;37.21;34.2;33.25;35.93;35.15;38.49;35.71;35.42;33.18;32.94;32.92;36.27;33.2;32.23;36.17;31.5;37.27;34.05;36.47;38.12;36.76;40.11;44.77;44.58;45.16;55.35;50.58;64.71;28.23;36.86;34.15;32.09;36.13;28.53;28.31;25.55;32.85;36.88;39.01;33.08;28.4;21.78;22.46;26.37;26.89;26.4;27.95;28.29;22.73;26.4;23.57;22.23;25.77;23.82;20.71;20.06;21.31;25.41;23.85;18.97;16.74;18.35;15.26;18.54;14.94;15.66;15.04;16.53;21.11;14.36;16.42;24.19;23.7;25.47;17.18;18.34;19.13;15.51;13.31;19.5;29.17;24.35;30.02;15.09;16.32;17.69;15.13;16.4;19.59;18.58;14.68;18.68;15.6;18.43;20.49;11.19;14.81;15.72;15.84;15.38;15.27;11.97;11.83;14.99;16.59;11.81;17.71;14.31;12.84;12.79;18.66;18.01;20.56;23.32;20.35;19.54;19.31;16.45;20.74;18.54;24.79;26.29;16.67;24.92;25.06;16.66;24.03;23.23;25.73;25.31;21.69;35.39;23.18;26.97;32.14;30.03;34.5;57.16;68.91;68.67;75.49;75.24;74.18;79.17;77.6;76.91;26.83;32.66;34.07;32.79;35.35;43.89;47.31;43.99;54.03;57.09;45.62;57.86;62.98;57.89;61.33;58.12;59.11;56.64;62.52;60.59;66.63;61.21;64.51;58.06;60.5;62.39;55.77;62.64;75.13;70.27;67.24;69.53;67.74;64.36;62.18;58.9;58.51;55.85;67.21;64.62;66.32;63.58;66.17;63.32;63.16;58.56;69.67;64.24;55.65;54.3;66.02;70.38;73.24;67.8;55.67;65.43;75.4;76.95;59.42;48.75;52.42;71.0;66.08;61.06;51.95;61.02;63.37;64.81;67.68;62.06;51.65;56.34;67.2;65.79;66.54;52.89;46.43;56.39;60.22;57.5;58.58;59.37;65.27;72.34;65.53;56.01;48.68;60.55;63.19;40.31;38.79;54.53;61.68;52.74;60.52;66.93;69.79;71.73;56.1;56.19;71.91;79.27;62.87;48.35;55.99;57.21;59.0;54.09;54.49;56.98;68.52;75.75;51.16;58.9;64.37;66.42;56.7;48.44;48.96;47.17;46.67;50.52;60.83;44.26;60.53;52.15;22.98;21.79;29.55;27.48;22.36;22.62;23.89;23.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;5;6;9;7;9;10;8;8;8;12;10;11;12;9;12;5;10;8;8;6;8;8;10;7;8;8;9;8;9;7;15;7;15;9;11;9;9;8;8;9;10;10;10;10;15;9 6;11;4;5;8;6;8;9;7;7;7;11;9;10;11;8;11;4;9;7;7;5;7;7;9;6;7;7;8;7;8;6;14;6;14;8;10;8;8;7;7;8;9;9;9;9;14;8 6;11;4;5;8;6;8;9;7;7;7;11;9;10;11;8;11;4;9;7;7;5;7;7;9;6;7;7;8;7;8;6;14;6;14;8;10;8;8;7;7;8;9;9;9;9;14;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4XT0_A:SER.10-.;4XT0_A:PHE.11-.;4XT0_A:GLY.14-.;4XT0_A:ALA.15-.;4XT0_A:ASN.16-.;4XT0_A:SER.17-.;4XT0_A:LEU.18-.;4XT0_A:LYS.19-.;4XT0_A:PRO.20-.;4XT0_A:VAL.36-.;4XT0_A:PRO.38-.;4XT0_A:PHE.41-.;4XT0_A:GLN.43-.;4XT0_A:HIS.44-.;4XT0_A:PHE.48-.;4XT0_A:ASN.52-.;4XT0_A:ARG.54-.;4XT0_A:GLY.55-.;4XT0_A:GLN.56-.;4XT0_A:VAL.57-.;4XT0_A:PRO.58-.;4XT0_A:ALA.59-.;4XT0_A:VAL.67-.;4XT0_A:THR.68-.;4XT0_A:GLU.69-.;4XT0_A:SER.70-.;4XT0_A:THR.71-.;4XT0_A:VAL.72-.;4XT0_A:ILE.73-.;4XT0_A:VAL.106-.;4XT0_A:ASP.107-.;4XT0_A:CYS.111-.;4XT0_A:TRP.112-.;4XT0_A:SER.115-.;4XT0_A:TRP.119-.;4XT0_A:ILE.123-.;4XT0_A:HIS.138-.;4XT0_A:ILE.139-.;4XT0_A:ASN.142-.;4XT0_A:VAL.143-.;4XT0_A:PRO.144-.;4XT0_A:ILE.145-.;4XT0_A:GLU.147-.;4XT0_A:GLN.148-.;4XT0_A:GLN.149-.;4XT0_A:LYS.151-.;4XT0_A:TRP.152-.;4XT0_A:ILE.203-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.3;26.35;21.68;22.48;25.24;19.83;21.53;26.25;24.19;22.73;27.9;26.11;20.92;31.67;35.96;31.94;38.1;41.19;44.17;31.62 25.299999237060547;26.349998474121094;21.68000030517578;22.479999542236328;25.240001678466797;19.829999923706055;21.530000686645508;26.25;24.190000534057617;22.73000144958496;27.899999618530273;26.110000610351562;20.920000076293945;31.670000076293945;35.96000289916992;31.940000534057617;38.099998474121094;41.189998626708984;44.16999816894531;31.6200008392334 25.7450008392334;25.549999237060547;23.880000114440918;23.68000030517578;22.969999313354492;27.240001678466797;27.190001487731934;28.354999542236328;31.6200008392334;28.354999542236328;30.040000915527344;32.849998474121094;31.885000228881836;28.81999969482422;28.119999885559082;36.24999809265137;38.150001525878906;40.03499984741211;41.189998626708984;44.16999816894531 False 20.0 20.0 0.0 0.231473684310913 0.450892686843872 2.07 0.21 0.16 4.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.46 2.47 2289.0 1.205592958289837 40.79993424254622 35.619998931884766 2.07 2.07 ? 4XT0 True 0.0499999999999999 False True 4XT0_GSH_B 4xt0 2015-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 2.07 4xt0__1__1.A_2.A__1.B 4xt0 1 artifact 26 14 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 1.B A 2 4xt0__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 64.50575;67.69070000000002;70.1184 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 14 1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_16_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_43_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_148_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_104_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_104_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;2.A_104_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 2.E;1.E A;A 5;5 1.A_16_12;1.A_70_66;1.A_71_67;1.A_44_40;1.A_69_65;1.A_56_52;1.A_43_39;1.A_148_144;1.A_57_53;2.A_104_100 1.A_11_7;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_19_15;1.A_41_37;1.A_43_39;1.A_44_40;1.A_55_51;1.A_56_52;1.A_57_53;1.A_58_54;1.A_68_64;1.A_69_65;1.A_70_66;1.A_71_67;1.A_107_103;1.A_112_108;1.A_119_115;1.A_143_139;1.A_145_141;1.A_148_144;1.A_152_148;2.A_104_100;2.A_108_104 15.0 0.71 12.0 1.58 15.0 ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA3,N3,C2'] ['29', '366', '302'] ['113.84', '116.54', '122.34'] ['2.33', '2.02', '1.44'] ['1.44', '0.07', '0.02'] ['-2.38', '2.19', '-2.31'] ['108.30', '120.96', '119.02'] Pass GSH -1255893 246 4XT0__B__GSH 0.967 0.071 28.26 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.053;0.068;0.081;0.126;0.097;0.074;0.073;0.124;0.082;0.059;0.067;0.098;0.094;0.081;0.089;0.07;0.094;0.064;0.087;0.065;0.068;0.075;0.09;0.084;0.073;0.102;0.13;0.103;0.081;0.134;0.097;0.085;0.128;0.078;0.132;0.229;0.133;0.109;0.138;0.131;0.128;0.137;0.144;0.194;0.133;0.24;0.194;0.084 -1.181;-1.081;-0.578;0.184;-0.508;-0.822;-1.119;-0.519;-0.634;-1.304;-0.897;-0.461;-0.728;-0.722;-0.647;-0.937;-0.789;-0.865;-0.832;-1.183;-0.879;-0.764;-0.679;-0.656;-1.13;-0.344;0.194;-0.417;-0.965;0.208;-0.54;-0.467;0.316;-0.754;0.407;2.068;0.149;-0.391;0.143;0.147;0.172;0.182;-0.166;0.755;-0.15;1.07;1.826;-0.904 0.979;0.971;0.975;0.977;0.958;0.962;0.981;0.97;0.958;0.982;0.972;0.971;0.951;0.957;0.951;0.962;0.959;0.973;0.973;0.976;0.992;0.974;0.979;0.984;0.98;0.989;0.984;0.973;0.993;0.974;0.973;0.968;0.949;0.977;0.944;0.9;0.935;0.943;0.868;0.917;0.812;0.919;0.845;0.795;0.803;0.709;0.857;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.06;31.21;30.1;26.33;22.92;23.36;28.82;31.55;33.23;32.03;27.91;28.99;27.02;26.14;34.66;27.14;33.31;35.8;31.15;29.54;30.67;27.58;26.98;24.53;28.6;26.38;23.94;24.03;26.24;18.2;24.03;33.28;32.94;31.23;21.48;22.97;23.25;20.39;26.32;25.88;22.22;20.35;22.8;27.29;20.68;21.98;22.87;22.46;18.77;19.65;17.06;15.45;16.82;19.49;19.77;22.17;21.0;18.11;14.81;23.97;17.02;13.55;20.63;23.68;31.35;30.54;41.75;31.81;31.23;30.85;27.4;35.32;35.9;39.13;40.34;44.78;42.41;33.88;42.65;43.33;39.94;40.34;43.53;44.82;48.28;43.6;55.65;45.13;57.98;33.91;31.83;40.87;36.8;30.04;31.47;37.98;40.68;33.76;38.61;38.67;41.64;43.72;43.86;45.94;39.89;40.99;38.32;36.37;37.28;38.51;37.21;34.2;33.25;35.93;35.15;38.49;35.71;35.42;33.18;32.94;32.92;36.27;33.2;32.23;36.17;31.5;37.27;34.05;36.47;38.12;36.76;40.11;44.77;44.58;45.16;55.35;50.58;64.71;28.23;36.86;34.15;32.09;36.13;28.53;28.31;25.55;32.85;36.88;39.01;33.08;28.4;21.78;22.46;26.37;26.89;26.4;27.95;28.29;22.73;26.4;23.57;22.23;25.77;23.82;20.71;20.06;21.31;25.41;23.85;18.97;16.74;18.35;15.26;18.54;14.94;15.66;15.04;16.53;21.11;14.36;16.42;24.19;23.7;25.47;17.18;18.34;19.13;15.51;13.31;19.5;29.17;24.35;30.02;15.09;16.32;17.69;15.13;16.4;19.59;18.58;14.68;18.68;15.6;18.43;20.49;11.19;14.81;15.72;15.84;15.38;15.27;11.97;11.83;14.99;16.59;11.81;17.71;14.31;12.84;12.79;18.66;18.01;20.56;23.32;20.35;19.54;19.31;16.45;20.74;18.54;24.79;26.29;16.67;24.92;25.06;16.66;24.03;23.23;25.73;25.31;21.69;35.39;23.18;26.97;32.14;30.03;34.5;57.16;68.91;68.67;75.49;75.24;74.18;79.17;77.6;76.91;26.83;32.66;34.07;32.79;35.35;43.89;47.31;43.99;54.03;57.09;45.62;57.86;62.98;57.89;61.33;58.12;59.11;56.64;62.52;60.59;66.63;61.21;64.51;58.06;60.5;62.39;55.77;62.64;75.13;70.27;67.24;69.53;67.74;64.36;62.18;58.9;58.51;55.85;67.21;64.62;66.32;63.58;66.17;63.32;63.16;58.56;69.67;64.24;55.65;54.3;66.02;70.38;73.24;67.8;55.67;65.43;75.4;76.95;59.42;48.75;52.42;71.0;66.08;61.06;51.95;61.02;63.37;64.81;67.68;62.06;51.65;56.34;67.2;65.79;66.54;52.89;46.43;56.39;60.22;57.5;58.58;59.37;65.27;72.34;65.53;56.01;48.68;60.55;63.19;40.31;38.79;54.53;61.68;52.74;60.52;66.93;69.79;71.73;56.1;56.19;71.91;79.27;62.87;48.35;55.99;57.21;59.0;54.09;54.49;56.98;68.52;75.75;51.16;58.9;64.37;66.42;56.7;48.44;48.96;47.17;46.67;50.52;60.83;44.26;60.53;52.15;22.98;21.79;29.55;27.48;22.36;22.62;23.89;23.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;5;6;9;7;9;10;8;8;8;12;10;11;12;9;12;5;10;8;8;6;8;8;10;7;8;8;9;8;9;7;15;7;15;9;11;9;9;8;8;9;10;10;10;10;15;9 6;11;4;5;8;6;8;9;7;7;7;11;9;10;11;8;11;4;9;7;7;5;7;7;9;6;7;7;8;7;8;6;14;6;14;8;10;8;8;7;7;8;9;9;9;9;14;8 6;11;4;5;8;6;8;9;7;7;7;11;9;10;11;8;11;4;9;7;7;5;7;7;9;6;7;7;8;7;8;6;14;6;14;8;10;8;8;7;7;8;9;9;9;9;14;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4XT0_A:SER.10-.;4XT0_A:PHE.11-.;4XT0_A:GLY.14-.;4XT0_A:ALA.15-.;4XT0_A:ASN.16-.;4XT0_A:SER.17-.;4XT0_A:LEU.18-.;4XT0_A:LYS.19-.;4XT0_A:PRO.20-.;4XT0_A:VAL.36-.;4XT0_A:PRO.38-.;4XT0_A:PHE.41-.;4XT0_A:GLN.43-.;4XT0_A:HIS.44-.;4XT0_A:PHE.48-.;4XT0_A:ASN.52-.;4XT0_A:ARG.54-.;4XT0_A:GLY.55-.;4XT0_A:GLN.56-.;4XT0_A:VAL.57-.;4XT0_A:PRO.58-.;4XT0_A:ALA.59-.;4XT0_A:VAL.67-.;4XT0_A:THR.68-.;4XT0_A:GLU.69-.;4XT0_A:SER.70-.;4XT0_A:THR.71-.;4XT0_A:VAL.72-.;4XT0_A:ILE.73-.;4XT0_A:VAL.106-.;4XT0_A:ASP.107-.;4XT0_A:CYS.111-.;4XT0_A:TRP.112-.;4XT0_A:SER.115-.;4XT0_A:TRP.119-.;4XT0_A:ILE.123-.;4XT0_A:HIS.138-.;4XT0_A:ILE.139-.;4XT0_A:ASN.142-.;4XT0_A:VAL.143-.;4XT0_A:PRO.144-.;4XT0_A:ILE.145-.;4XT0_A:GLU.147-.;4XT0_A:GLN.148-.;4XT0_A:GLN.149-.;4XT0_A:LYS.151-.;4XT0_A:TRP.152-.;4XT0_A:ILE.203-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.3;26.35;21.68;22.48;25.24;19.83;21.53;26.25;24.19;22.73;27.9;26.11;20.92;31.67;35.96;31.94;38.1;41.19;44.17;31.62 25.299999237060547;26.349998474121094;21.68000030517578;22.479999542236328;25.240001678466797;19.829999923706055;21.530000686645508;26.25;24.190000534057617;22.73000144958496;27.899999618530273;26.110000610351562;20.920000076293945;31.670000076293945;35.96000289916992;31.940000534057617;38.099998474121094;41.189998626708984;44.16999816894531;31.6200008392334 25.7450008392334;25.549999237060547;23.880000114440918;23.68000030517578;22.969999313354492;27.240001678466797;27.190001487731934;28.354999542236328;31.6200008392334;28.354999542236328;30.040000915527344;32.849998474121094;31.885000228881836;28.81999969482422;28.119999885559082;36.24999809265137;38.150001525878906;40.03499984741211;41.189998626708984;44.16999816894531 False 20.0 20.0 0.0 0.231473684310913 0.450892686843872 2.07 0.21 0.16 4.24 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.46 2.47 2289.0 1.205592958289837 40.79993424254622 35.619998931884766 2.07 2.07 ? 4XT0 True 0.0499999999999999 False True 4XT0_GSH_B 4xt0 2015-01-22 dimeric X-RAY DIFFRACTION TRANSFERASE 2.07 4xt0__1__1.A_2.A__2.B 4xt0 1 artifact 26 14 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 2.B A 2 4xt0__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 59.20225000000001;67.69070000000002;95.9216 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 14 2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_69_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_16_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_43_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_148_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_107_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_104_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 1.A;2.A A;A 1;1 246;246 Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92;Pfam__PF00043,Pfam__PF02798,UniProt__G2IN92 2.E;1.E A;A 5;5 1.A_104_100;2.A_71_67;2.A_43_39;2.A_107_103;2.A_57_53;2.A_69_65;2.A_56_52;2.A_70_66;2.A_16_12;2.A_148_144;2.A_44_40 1.A_104_100;1.A_108_104;2.A_11_7;2.A_14_10;2.A_15_11;2.A_16_12;2.A_17_13;2.A_19_15;2.A_41_37;2.A_43_39;2.A_44_40;2.A_55_51;2.A_56_52;2.A_57_53;2.A_58_54;2.A_68_64;2.A_69_65;2.A_70_66;2.A_71_67;2.A_107_103;2.A_112_108;2.A_119_115;2.A_143_139;2.A_145_141;2.A_148_144;2.A_152_148 15.0 0.71 12.0 1.58 15.0 ['CG1,CB1,CA1', 'CA2,C2,N3', 'CA3,N3,C2'] ['29', '366', '302'] ['113.84', '116.54', '122.34'] ['2.33', '2.02', '1.44'] ['1.44', '0.07', '0.02'] ['-2.38', '2.19', '-2.31'] ['108.30', '120.96', '119.02'] Pass GSH -1265722 168 4GRF__H__GSH 0.791 0.224 34.33 0.5 20.0 1.0 A 507.0 H 4.0 . True 0.152;0.094;0.067;0.086;0.073;0.07;0.073;0.117;0.08;0.085;0.08;0.102;0.081;0.104;0.05;0.17 1.073;-0.086;-0.505;-0.196;-0.548;-0.478;-0.636;-0.152;-0.312;-0.1;-0.46;0.209;-0.28;-0.41;nan;nan 0.866;0.936;0.97;0.966;0.968;0.972;0.958;0.948;0.959;0.929;0.954;0.938;0.941;0.946;0.962;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.11;40.1;47.03;43.67;41.98;60.35;31.83;30.67;29.4;30.83;24.78;25.62;23.2;33.11;27.91;31.71;28.28;30.92;44.4;22.68;24.45;22.0;23.1;28.19;30.13;21.51;19.96;24.06;24.59;24.77;29.82;27.29;19.44;21.18;26.19;19.69;20.06;21.52;21.64;23.41;26.52;23.02;22.23;25.16;31.21;31.56;34.51;24.91;29.63;24.31;23.37;34.72;51.35;68.08;49.6;70.2;24.46;26.32;24.68;22.1;25.22;25.65;23.4;20.34;22.9;24.28;23.42;21.47;18.95;16.77;18.0;18.65;17.47;19.3;22.93;21.19;24.65;25.42;20.48;24.98;21.04;26.26;22.11;25.32;29.85;30.39;32.57;30.28;38.72;22.49;18.28;16.38;18.2;20.41;19.4;28.89;21.54;32.68;24.41;26.48;28.16;25.62;24.05;32.49;38.86;41.94;47.94;58.45;33.36;45.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;B;A;.;.;.;.;.;.;.;B;A;.;.;.;.;.;. 7;9;6;7;8;8;9;10;7;13;9;8;11;10;1;1 6;8;5;6;7;7;8;9;6;12;8;7;10;9;1;1 6;8;5;6;7;7;8;9;6;12;8;7;10;9;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4GRF_A:SER.2-.;4GRF_A:LEU.3-.;4GRF_A:ALA.4-.;4GRF_A:SER.7-.;4GRF_A:VAL.8-.;4GRF_A:PRO.10-.;4GRF_A:LEU.102-.;4GRF_A:GLU.103-.;4GRF_A:SER.104-.;4GRF_A:TYR.105-.;4GRF_A:ILE.107-.;4GRF_A:VAL.108-.;4GRF_A:HIS.112-.;4GRF_A:LYS.125-.;4GRF_D:CL..-.;4GRF_G:CL..-. 0.0 0.0 2.0 0.0 0.0 False False H . 4.0 20.0 20.0 20.0 False 38.59;31.42;34.53;27.98;30.68;32.72;34.66;36.66;29.54;32.06;25.46;36.95;37.03;23.83;29.51;36.14;37.94;44.99;46.16;39.84 38.59000015258789;31.420000076293945;34.529998779296875;27.979999542236328;30.68000030517578;32.720001220703125;34.65999984741211;36.65999984741211;29.540000915527344;32.060001373291016;25.459999084472656;36.95000076293945;37.029998779296875;23.829999923706055;29.510000228881836;36.13999938964844;37.94000244140625;44.9900016784668;46.15999984741211;39.84000015258789 32.91499900817871;31.945000648498535;32.91499900817871;34.529998779296875;34.5;29.83500099182129;29.540000915527344;30.40000057220459;30.875;30.675000190734863;31.565000534057617;31.71000099182129;32.720001220703125;31.125;28.760000228881836;31.829999923706055;32.39000129699707;32.720001220703125;36.39999961853027;32.275001525878906 True 20.0 20.0 0.0 0.0799131393432617 0.458939790725708 1.76 0.2103 0.1655 6.77 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.47 0.0 1287.0 1.373415090025691 28.560360291559665 23.8799991607666 1.76 1.76 4.700 4GRF True 0.0447999999999999 False False 4GRF_GSH_H 4grf 2012-08-24 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 1.76 4grf__1__1.A__1.H 4grf 1 artifact 10 5 1.A A 1 152 CATH__3.40.30.10,Pfam__PF00578,UniProt__A6L2G9 1.A A 1 152 CATH__3.40.30.10,Pfam__PF00578,UniProt__A6L2G9 1.H A 4 4grf__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 34.174699999999994;57.14435000000001;21.167650000000002 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 10 5 1.A_2_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_2_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_3_type:hydrophobic_contacts;1.A_4_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 152 CATH__3.40.30.10,Pfam__PF00578,UniProt__A6L2G9 1.A A 1 152 CATH__3.40.30.10,Pfam__PF00578,UniProt__A6L2G9 1.I A 5 1.A_125_123;1.A_3_1;1.A_2_0;1.A_4_2 1.A_2_0;1.A_3_1;1.A_4_2;1.A_5_3;1.A_7_5;1.A_103_101;1.A_104_102;1.A_106_104;1.A_108_106;1.A_125_123 14.0 0.67 18.0 0.88 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '47', '367'] ['94.56', '101.79', '54.00', '44.05'] ['37.19', '35.13', '50.12', '32.14'] ['4.33', '0.64', '6.38', '0.20'] ['1.82', '1.77', '2.13', '3.81'] ['130.83', '-49.35', '41.64', '85.16'] ['N2', 'SG2', 'CA2', 'HA2', 'CD1'] ['2.50', '2.66', '2.76', '2.35', '2.97'] ['0.84', '0.76', '0.74', '0.67', '0.52'] ['0', '1', '2', '3', '7'] Fail GSH -1269059 1066 5LCZ__C__GSH 0.872 0.176 51.99 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.198;0.166;0.118;0.117;0.064;0.214;0.192;0.133;0.139;0.172;0.165;0.104;0.128;0.098;0.176;0.218;0.237;0.285;0.258;0.12;0.109;0.186;0.142;0.196;0.108;0.161;0.196;0.107;0.119;0.125;0.124;0.16;0.178;0.104;0.146 0.997;0.645;-0.345;-0.655;-1.048;0.739;1.044;-0.229;-0.127;0.135;0.352;-0.609;-0.422;-0.855;0.68;1.489;1.876;2.562;2.222;-0.538;-0.439;0.336;0.205;0.946;-0.698;-0.023;1.118;-0.835;-0.16;-0.385;-0.325;0.26;0.221;-0.842;0.254 0.946;0.958;0.943;0.926;0.983;0.899;0.969;0.936;0.944;0.869;0.944;0.973;0.947;0.982;0.955;0.966;0.97;0.984;0.945;0.965;0.97;0.895;0.965;0.943;0.951;0.921;0.971;0.954;0.972;0.955;0.963;0.932;0.843;0.955;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.17;41.21;38.97;43.18;40.01;42.44;42.44;38.75;41.77;46.86;37.22;40.38;39.41;45.25;36.13;38.9;35.45;39.66;36.55;39.08;39.25;35.97;41.62;44.96;41.1;42.48;41.23;48.02;52.33;45.69;53.44;48.14;50.71;40.32;41.85;42.69;39.02;42.7;42.67;40.38;49.81;46.84;37.96;44.4;38.05;37.89;38.27;35.42;35.08;35.0;33.44;36.73;38.23;45.16;40.87;49.87;59.86;53.07;63.12;36.0;34.28;32.43;34.51;34.27;32.17;34.61;36.09;51.33;49.26;49.38;49.65;47.15;47.22;50.53;51.38;56.02;53.91;60.83;56.04;54.17;52.27;54.26;55.91;49.53;53.18;57.12;53.46;48.64;52.08;51.01;53.85;58.59;55.8;61.66;41.85;38.88;39.96;41.89;39.39;42.96;41.44;36.6;35.11;33.99;38.34;37.98;33.55;37.5;33.6;29.07;35.26;33.88;38.76;36.93;39.59;41.99;39.97;45.56;44.39;51.86;47.5;49.0;36.91;38.29;39.13;39.99;41.0;42.6;47.27;42.05;52.02;39.59;39.07;39.04;40.41;39.15;38.2;38.13;35.63;34.37;35.72;37.56;32.88;38.52;35.56;35.79;37.22;38.76;41.99;43.46;38.17;38.65;36.1;35.8;36.14;38.05;35.49;30.2;39.15;34.79;40.08;33.71;31.67;34.55;34.01;30.81;34.68;29.64;33.29;33.81;35.24;33.53;32.64;37.84;37.42;40.67;32.25;34.1;35.09;34.99;35.4;34.76;41.89;36.62;30.77;31.16;31.84;34.56;35.13;37.68;42.22;46.42;53.32;49.58;55.23;32.68;35.62;30.72;25.19;28.59;29.59;27.61;28.96;30.72;29.8;29.25;30.72;29.93;49.23;49.59;52.39;53.56;48.89;57.57;52.07;54.97;39.38;33.83;36.84;37.05;38.44;41.38;45.0;54.04;54.01;59.32;52.09;28.95;31.68;35.43;36.95;28.57;33.77;40.44;42.9;32.22;34.84;37.07;37.68;32.06;29.91;36.99;41.25;37.49;34.41;34.66;40.05;38.12;43.85;43.85;45.77;47.8;44.16;48.99;53.08;51.2;40.47;45.25;48.48;45.57;38.41;43.81;45.52;42.35;54.25;61.57;56.49;55.05;57.8;67.43;58.41;67.81;48.66;51.09;52.29;48.9;48.72;54.24;53.24;53.52;54.63;53.12;65.07;53.93;47.16;44.96;50.89;48.08;41.85;41.76;50.11;49.52;47.16;48.69;41.55;43.23;46.0;45.47;43.25;40.7;41.07;44.19;39.75;40.93;39.69;40.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;12;9;10;5;9;9;9;12;12;13 10;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;11;8;9;4;8;8;8;11;11;12 10;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;11;8;9;4;8;8;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5LCZ_A:HIS.8-.;5LCZ_A:TYR.9-.;5LCZ_A:PHE.10-.;5LCZ_A:ARG.13-.;5LCZ_A:GLY.14-.;5LCZ_A:ARG.15-.;5LCZ_A:MET.16-.;5LCZ_A:ILE.35-.;5LCZ_A:LEU.41-.;5LCZ_A:ARG.45-.;5LCZ_A:LEU.50-.;5LCZ_A:PHE.52-.;5LCZ_A:GLN.53-.;5LCZ_A:GLN.54-.;5LCZ_A:VAL.55-.;5LCZ_A:PRO.56-.;5LCZ_A:MET.57-.;5LCZ_A:LEU.65-.;5LCZ_A:VAL.66-.;5LCZ_A:GLN.67-.;5LCZ_A:THR.68-.;5LCZ_A:ARG.69-.;5LCZ_A:ALA.70-.;5LCZ_A:ILE.71-.;5LCZ_A:LEU.100-.;5LCZ_B:ARG.69-.;5LCZ_B:MET.94-.;5LCZ_B:GLU.97-.;5LCZ_B:GLY.98-.;5LCZ_B:LEU.100-.;5LCZ_B:ASP.101-.;5LCZ_B:LEU.123-.;5LCZ_B:ARG.127-.;5LCZ_B:ARG.131-.;5LCZ_B:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 40.54;47.43;41.62;34.64;45.63;46.91;49.17;50.88;54.72;51.23;57.32;59.62;48.11;47.99;56.76;59.33;59.67;63.26;61.29;63.61 40.540000915527344;47.43000030517578;41.619998931884766;34.63999938964844;45.62999725341797;46.90999984741211;49.16999816894531;50.880001068115234;54.720001220703125;51.22999954223633;57.31999969482422;59.619998931884766;48.1099967956543;47.9900016784668;56.76000213623047;59.32999801635742;59.66999816894531;63.26000213623047;61.290000915527344;63.6099967956543 39.040000915527344;38.35000038146973;37.68000030517578;37.03000068664551;37.68000030517578;39.9900016784668;39.099998474121094;40.920000076293945;42.19999885559082;41.0;42.02000045776367;45.689998626708984;42.96000289916992;41.619998931884766;40.869998931884766;48.04999923706055;49.34499931335449;49.814998626708984;49.16999816894531;50.94499969482422 False 20.0 20.0 0.0 0.2203986644744873 0.2325809001922607 2.33 0.27 0.2 10.78 1.01 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.13 5.69 3412.0 1.859598562449396 51.334681794314 49.4800033569336 2.325 2.32 2.3 5LCZ True 0.07 False False 5LCZ_GSH_C 5lcz 2016-06-23 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 2.325 5lcz__1__1.A_1.B__1.C 5lcz 1 artifact 18 16 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8098275,SCOP2__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8098275,SCOP2__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263 1.C A 2 5lcz__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 30.2654;6.109399999999999;14.925699999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 18 16 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8098275,SCOP2__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8098275,SCOP2__8098276,SCOP2B__8042708,Pfam__PF14497,Pfam__PF02798,UniProt__P04903,UniProt__P08263 1.D;1.E A;B 3;3 1.A_69_67;1.A_45_43;1.A_15_13;1.A_55_53;1.A_54_52;1.A_68_66;1.A_67_65;1.B_127_125;1.B_131_129;1.B_101_99 1.A_9_7;1.A_10_8;1.A_15_13;1.A_41_39;1.A_45_43;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.B_97_95;1.B_101_99;1.B_127_125;1.B_131_129 15.0 2.33 12.0 1.56 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.00', '6.17'] ['1.33', '1.35'] ['CA2,N2,CD1', 'CB2,CA2,N2', 'CA3,N3,C2'] ['746', '34', '302'] ['121.65', '111.28', '122.34'] ['2.57', '1.43', '1.44'] ['0.06', '2.35', '0.95'] ['2.24', '-3.32', '3.68'] ['127.41', '106.54', '127.63'] ['SG2'] ['2.42'] ['0.76'] ['4'] Fail GSH -1276290 306 5HWL__C__GSH 0.898 0.123 20.0 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.091;0.081;0.074;0.074;0.076;0.093;0.105;0.093;0.074;0.093;0.079;0.083;0.082;0.083;0.082;0.074;0.075;0.105;0.084;0.084;0.098;0.092;0.09;0.085;0.077;0.079;0.085;0.105;0.139;0.113;0.127;0.106;0.126;0.096;0.083;0.076;0.097;0.082;0.102;0.106;0.082;0.204 0.062;-0.153;-0.62;-0.696;-0.264;-0.113;0.351;-0.112;-0.47;-0.379;-0.213;-0.374;-0.754;-0.204;-0.232;-0.396;-0.463;0.202;-0.193;-0.127;0.135;-0.363;-0.119;-0.284;-0.279;-0.487;-0.234;-0.18;0.925;0.659;1.028;0.309;0.646;-0.032;-0.32;-0.631;0.024;-0.394;0.112;-0.129;-0.298;nan 0.934;0.948;0.972;0.951;0.95;0.95;0.968;0.946;0.967;0.942;0.944;0.92;0.925;0.931;0.946;0.954;0.956;0.915;0.959;0.941;0.955;0.957;0.964;0.959;0.968;0.954;0.973;0.932;0.86;0.903;0.895;0.881;0.933;0.959;0.944;0.96;0.956;0.939;0.901;0.867;0.93;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5555555555555556;1.0;1.0 12.66;13.17;14.02;15.46;12.81;12.11;9.84;11.82;11.06;12.98;12.07;14.42;12.47;13.46;15.3;15.61;14.07;15.98;14.68;14.83;13.41;14.71;14.86;17.48;15.17;15.59;13.08;13.52;15.7;15.33;16.26;13.97;17.43;15.95;14.84;14.74;14.93;13.33;14.25;15.18;14.24;12.87;14.45;15.72;13.39;12.08;12.21;12.85;13.22;12.64;10.3;11.76;12.65;13.85;15.54;17.73;15.44;10.86;12.15;12.1;11.04;13.88;9.3;10.09;11.09;12.12;8.98;9.84;10.05;10.52;20.01;17.59;17.93;20.92;17.6;19.28;19.92;20.27;20.89;18.53;18.94;20.26;20.3;22.48;33.46;38.72;16.25;15.93;15.05;15.25;14.71;14.86;16.14;14.53;16.73;13.71;14.33;14.12;15.4;12.81;16.96;18.8;16.31;17.77;19.47;20.12;21.55;21.11;16.83;14.5;15.37;15.5;14.27;15.62;16.16;20.45;24.2;14.15;16.73;16.58;20.02;19.02;19.89;22.67;17.35;25.02;25.73;24.97;14.15;11.84;14.52;11.7;11.58;13.08;13.61;14.97;14.3;16.05;14.09;11.72;11.43;13.41;14.5;15.85;14.62;13.64;12.43;13.18;9.79;11.23;12.14;13.93;14.1;17.62;10.96;9.95;11.12;12.53;10.14;11.2;12.47;13.48;9.29;10.59;9.9;10.66;10.89;11.01;9.0;11.0;10.0;12.28;12.71;11.49;11.64;14.12;11.87;13.68;13.33;14.47;16.29;11.0;10.08;11.31;11.08;11.21;11.43;13.09;10.0;10.58;11.09;9.35;10.8;9.16;11.04;10.58;12.03;8.48;7.74;10.22;9.16;9.58;9.71;9.01;8.66;9.43;9.96;8.91;8.63;9.02;11.19;8.58;8.6;11.55;10.92;10.95;9.12;8.93;10.17;10.74;9.99;10.73;11.68;10.24;9.29;9.37;10.61;10.79;10.27;12.43;12.79;10.26;10.09;10.44;13.96;13.93;12.83;15.33;13.0;13.72;13.81;13.35;12.58;12.11;11.65;12.77;16.31;14.62;25.95;32.75;27.27;18.11;18.12;21.15;22.46;17.37;18.13;17.51;18.58;17.14;18.07;17.48;17.31;19.02;17.41;16.81;19.52;16.66;17.25;14.86;17.62;14.26;16.57;16.52;16.94;17.3;21.31;21.02;19.3;21.41;20.28;20.23;21.56;23.26;20.87;22.17;22.83;34.86;33.57;11.28;9.1;11.23;10.05;9.87;10.92;11.26;14.65;9.98;7.22;9.43;9.2;9.5;10.58;13.47;11.12;10.04;12.13;10.71;10.61;13.2;10.72;15.47;17.24;24.65;10.7;11.46;10.95;10.56;11.94;13.41;13.87;16.44;10.98;10.36;10.91;12.73;11.39;12.83;13.61;14.36;10.72;11.93;13.07;14.14;13.19;13.75;15.77;15.02;18.28;20.08;20.29;34.64;40.33;49.64;45.96;25.03;24.2;19.96;21.4;26.16;26.04;33.52;27.47;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;12;8;9;9;9;10;9;9;7;10;9;42 12;14;8;11;4;8;5;8;8;8;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;8;8;9;8;8;6;9;8;42 12;14;8;11;4;8;5;8;8;8;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;8;8;9;8;8;6;9;8;42 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HWL_A:TYR.6-.;5HWL_A:TRP.7-.;5HWL_A:ILE.9-.;5HWL_A:ARG.10-.;5HWL_A:GLY.11-.;5HWL_A:LEU.12-.;5HWL_A:ALA.13-.;5HWL_A:ILE.16-.;5HWL_A:MET.34-.;5HWL_A:ARG.42-.;5HWL_A:TRP.45-.;5HWL_A:LEU.46-.;5HWL_A:LYS.49-.;5HWL_A:PHE.50-.;5HWL_A:PHE.56-.;5HWL_A:PRO.57-.;5HWL_A:ASN.58-.;5HWL_A:LEU.59-.;5HWL_A:PRO.60-.;5HWL_A:TYR.61-.;5HWL_A:THR.70-.;5HWL_A:GLN.71-.;5HWL_A:SER.72-.;5HWL_A:ASN.73-.;5HWL_A:ALA.74-.;5HWL_A:ILE.75-.;5HWL_A:MET.104-.;5HWL_A:ARG.107-.;5HWL_A:MET.108-.;5HWL_A:TYR.115-.;5HWL_A:PHE.208-.;5HWL_A:THR.209-.;5HWL_A:MET.211-.;5HWL_B:ILE.98-.;5HWL_B:ASN.101-.;5HWL_B:GLN.102-.;5HWL_B:MET.104-.;5HWL_B:ASP.105-.;5HWL_B:SER.106-.;5HWL_B:GLN.109-.;5HWL_B:MET.133-.;5HWL_E:NNE..-. 4.0 1.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 12.789999961853027;12.789999961853027;12.289999961853027;12.529999732971191;11.229999542236328;15.4399995803833;14.5;15.489999771118164;20.0;14.829999923706055;16.435001373291016;15.78499984741211;15.949999809265137;15.949999809265137;16.394999504089355;15.399999618530273;15.28499984741211;15.59000015258789;15.620000839233398;15.605000495910645 False 20.0 20.0 0.0 0.2234880924224853 0.8109090328216553 1.6 0.2055 0.1782 1.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.81 0.69 3798.0 1.2162157010964871 21.133475603838857 20.0 1.6 1.6 4.2 5HWL True 0.0272999999999999 False True 5HWL_GSH_C 5hwl 2016-01-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 5hwl__1__1.A_1.B__1.C_1.D_1.E 5hwl 1 holo 82 34 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.C;1.D;1.E A;B;B 2;2;3 5hwl__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 1.4815999999999998;-2.65705;26.8401 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 22 14 1.A_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_12_type:hydrophobic_contacts;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.E;1.G;1.F B;B;A 3;4;4 1.A_73_72;1.A_71_70;1.A_59_58;1.A_12_11;1.A_45_44;1.A_49_48;1.A_72_71;1.A_58_57;1.B_105_103 1.A_6_5;1.A_7_6;1.A_9_8;1.A_11_10;1.A_12_11;1.A_34_33;1.A_42_41;1.A_45_44;1.A_46_45;1.A_49_48;1.A_57_56;1.A_58_57;1.A_59_58;1.A_60_59;1.A_70_69;1.A_71_70;1.A_72_71;1.A_73_72;1.A_104_103;1.A_209_208;1.B_101_99;1.B_105_103 14.0 1.36 18.0 1.44 23.0 ['O12,C1', 'CG1,CD1', 'O32,C3'] ['7199', '2693', '9831'] ['1.30', '1.51', '1.30'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.91', '2.41', '-2.15'] ['1.21', '1.55', '1.23'] ['CB2,CA2,C2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['85', '34', '241'] ['109.76', '114.19', '113.06'] ['2.06', '1.12', '3.08'] ['0.73', '1.53', '0.04'] ['-2.73', '-4.12', '2.43'] ['104.14', '109.56', '120.54'] Pass GSH -1276291 307 5HWL__D__GSH 0.889 0.129 20.0 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.108;0.082;0.082;0.085;0.07;0.084;0.081;0.122;0.087;0.066;0.083;0.082;0.066;0.101;0.104;0.136;0.086;0.104;0.088;0.107;0.081;0.076;0.083;0.102;0.092;0.083;0.089;0.089;0.113;0.081;0.085;0.086;0.097;0.091;0.16;0.131;0.123;0.124;0.162;0.204 0.289;-0.338;-0.531;-0.234;-0.596;-0.235;-0.209;1.075;-0.273;-0.829;-0.127;-0.401;-0.527;0.102;0.174;0.336;-0.003;0.175;-0.66;0.468;-0.261;-0.356;-0.32;0.123;-0.03;-0.154;-0.061;-0.414;0.323;-0.355;-0.099;-0.299;0.024;-0.413;1.376;1.146;0.916;0.7;1.418;nan 0.951;0.974;0.963;0.973;0.972;0.958;0.936;0.885;0.922;0.957;0.954;0.939;0.961;0.945;0.934;0.909;0.907;0.918;0.913;0.872;0.94;0.956;0.94;0.93;0.95;0.933;0.928;0.938;0.944;0.954;0.946;0.95;0.956;0.908;0.83;0.899;0.858;0.878;0.927;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.93;10.39;9.6;10.22;10.61;12.14;12.97;14.59;7.75;8.76;10.08;9.21;8.4;10.48;13.88;10.69;7.86;11.02;9.91;9.32;11.75;10.0;15.95;17.79;22.04;9.29;9.37;10.61;10.79;10.27;12.43;12.79;10.26;8.53;9.64;10.92;11.7;11.67;14.45;16.29;16.0;10.4;10.59;11.42;10.9;12.73;13.22;16.44;15.41;20.18;18.84;15.73;15.07;14.79;15.54;14.92;15.93;18.35;15.98;16.28;15.57;20.91;16.66;19.33;20.55;18.23;21.93;18.15;22.53;23.49;25.78;22.82;23.87;20.4;18.41;16.04;16.55;22.86;21.12;22.79;24.35;17.97;15.87;17.49;15.28;17.17;16.02;19.26;15.67;16.93;18.09;14.75;17.54;14.73;14.22;14.5;13.96;16.73;15.24;15.5;18.12;17.95;19.54;20.38;13.79;14.46;15.03;14.07;17.03;13.25;13.28;12.1;16.08;14.14;14.39;14.77;12.11;31.73;31.36;34.14;33.23;34.49;31.68;31.65;31.35;32.59;34.02;31.07;28.85;29.96;26.42;25.8;25.13;23.08;24.32;22.11;23.96;21.08;21.65;20.27;20.57;18.76;21.56;16.88;27.53;29.16;26.92;30.46;32.0;34.48;30.99;28.83;23.69;21.17;24.34;21.6;20.94;20.73;20.2;23.54;24.46;23.76;25.3;25.19;25.35;27.3;28.22;27.54;29.25;29.12;31.46;29.62;14.74;12.57;14.34;13.18;10.94;14.85;11.63;14.66;13.35;16.01;13.61;13.45;14.28;13.74;15.47;16.93;15.54;14.38;13.94;15.05;13.78;14.93;14.21;17.1;18.76;18.54;13.27;13.29;12.53;13.47;14.95;14.26;18.81;14.57;11.37;13.82;13.94;13.5;13.8;11.49;11.18;13.09;13.83;14.55;15.51;13.76;15.78;16.44;15.99;17.31;18.32;18.88;22.29;12.47;9.01;11.34;12.14;14.83;13.4;13.12;11.13;10.69;9.54;10.67;11.32;10.85;13.83;12.22;13.65;11.57;11.66;11.19;10.52;12.8;13.26;9.69;11.48;13.14;10.85;9.95;11.43;11.56;12.0;10.01;10.35;12.32;13.13;10.43;11.9;12.24;13.26;12.5;11.14;10.15;12.45;12.96;10.7;11.46;10.95;10.56;11.94;13.41;13.87;16.44;10.96;12.62;13.78;15.87;14.35;15.47;15.54;14.46;13.01;13.98;14.14;12.86;13.52;15.36;18.31;14.42;25.03;34.11;27.12;24.86;24.57;27.64;29.44;22.73;23.13;23.18;25.09;23.2;24.9;23.05;27.02;23.34;25.93;26.02;27.04;24.98;24.34;21.8;23.75;19.31;21.94;18.3;26.44;28.52;27.64;25.05;27.03;25.87;30.39;28.21;28.45;27.55;29.65;29.18;34.36;39.72;42.38;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;10;9;9;7;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;12;8;9;42 8;8;9;8;8;6;12;14;8;11;4;8;5;8;8;5;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;42 8;8;9;8;8;6;12;14;8;11;4;8;5;8;8;5;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;11;7;8;42 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HWL_A:ILE.98-.;5HWL_A:ASN.101-.;5HWL_A:GLN.102-.;5HWL_A:MET.104-.;5HWL_A:ASP.105-.;5HWL_A:SER.106-.;5HWL_B:TYR.6-.;5HWL_B:TRP.7-.;5HWL_B:ILE.9-.;5HWL_B:ARG.10-.;5HWL_B:GLY.11-.;5HWL_B:LEU.12-.;5HWL_B:ALA.13-.;5HWL_B:ILE.16-.;5HWL_B:MET.34-.;5HWL_B:ARG.42-.;5HWL_B:TRP.45-.;5HWL_B:LEU.46-.;5HWL_B:LYS.49-.;5HWL_B:PHE.50-.;5HWL_B:PHE.56-.;5HWL_B:PRO.57-.;5HWL_B:ASN.58-.;5HWL_B:LEU.59-.;5HWL_B:PRO.60-.;5HWL_B:TYR.61-.;5HWL_B:THR.70-.;5HWL_B:GLN.71-.;5HWL_B:SER.72-.;5HWL_B:ASN.73-.;5HWL_B:ALA.74-.;5HWL_B:ILE.75-.;5HWL_B:MET.104-.;5HWL_B:ARG.107-.;5HWL_B:MET.108-.;5HWL_B:TYR.115-.;5HWL_B:PHE.208-.;5HWL_B:THR.209-.;5HWL_B:MET.211-.;5HWL_E:NNE..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 13.740000247955322;14.829999923706055;14.454999923706055;13.880000114440918;14.085000038146973;18.1200008392334;18.135000228881836;18.809999465942383;20.0;18.760000228881836;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0;20.0 False 20.0 20.0 0.0 0.1803877353668213 0.8109090328216553 1.6 0.2055 0.1782 1.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.81 0.69 3798.0 1.2162157010964871 21.133475603838857 20.0 1.6 1.6 4.2 5HWL True 0.0272999999999999 False True 5HWL_GSH_D 5hwl 2016-01-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.6 5hwl__1__1.A_1.B__1.C_1.D_1.E 5hwl 1 holo 82 34 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.C;1.D;1.E A;B;B 2;2;3 5hwl__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.868800000000004;-5.3759500000000005;18.043599999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 21 13 1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_12_type:hydrophobic_contacts;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8039313,SCOP2B__8039311,Pfam__PF02798,Pfam__PF00043,UniProt__P28161,UniProt__P28161-2,UniProt__P28161-1 1.E;1.G;1.F B;B;A 3;4;4 1.B_12_10;1.B_58_56;1.B_73_71;1.B_59_57;1.B_72_70;1.B_49_47;1.B_71_69;1.A_105_104 1.A_101_100;1.A_105_104;1.B_6_4;1.B_7_5;1.B_9_7;1.B_11_9;1.B_12_10;1.B_34_32;1.B_45_43;1.B_46_44;1.B_49_47;1.B_57_55;1.B_58_56;1.B_59_57;1.B_60_58;1.B_70_68;1.B_71_69;1.B_72_70;1.B_73_71;1.B_104_102;1.B_209_207 14.0 1.28 18.0 1.19 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.19'] ['48.91'] ['0.07'] ['4.28'] ['-26.19'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-3.45', '-2.76'] ['1.19', '1.21'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['1.34'] ['-3.03'] ['103.52'] Pass GSH -1283829 124 4EDZ__E__GSH 0.918 0.134 26.93 1.0 20.0 1.0 A 201.0 E 2.0 . True 0.103;0.131;0.086;0.098;0.08;0.126;0.129;0.179;0.123;0.264;0.272;0.216;0.273;0.153;0.104;0.085;0.115;0.117;0.101;0.099;0.105;0.138;0.15;0.165;0.159;0.135;0.156;0.096;0.106;0.133;0.134;0.171;0.157;0.139;0.151;0.101;0.119;0.268;0.095;0.163;0.208 -0.311;0.221;-0.67;-0.73;-0.595;-0.316;0.24;1.043;-0.105;1.794;3.611;1.713;1.522;0.494;-0.337;-0.511;-0.642;-0.227;-0.301;-0.596;-0.32;-0.076;0.477;0.736;0.797;0.141;0.358;-0.446;-0.188;0.314;0.345;1.02;0.373;0.36;0.282;-0.479;-0.027;3.178;-0.54;nan;nan 0.904;0.918;0.955;0.965;0.977;0.936;0.96;0.952;0.939;0.834;0.815;0.891;0.772;0.871;0.956;0.953;0.934;0.916;0.968;0.962;0.974;0.97;0.957;0.947;0.967;0.957;0.979;0.915;0.916;0.85;0.98;0.957;0.971;0.96;0.967;0.958;0.949;0.764;0.96;0.815;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.81;25.76;27.01;27.84;24.72;24.48;25.02;25.17;24.73;25.03;24.9;24.12;26.92;27.78;27.75;26.83;27.61;28.2;27.41;29.47;28.22;30.25;30.14;27.61;27.14;25.62;24.94;27.54;29.82;34.42;32.65;24.8;23.73;23.23;22.84;23.28;23.68;23.51;23.77;24.92;26.69;26.04;23.21;22.98;22.4;22.17;22.3;21.76;21.4;21.28;22.23;23.21;24.42;26.34;27.86;27.74;29.72;21.02;21.28;20.89;20.85;21.84;19.55;19.09;19.38;19.24;18.69;18.79;18.9;15.47;19.3;20.02;20.38;21.54;20.1;20.03;21.15;20.39;50.3;51.04;53.3;53.27;51.29;52.6;52.51;52.18;54.24;55.74;54.7;55.64;54.84;53.69;53.25;54.02;52.41;52.96;52.17;52.28;51.2;51.06;50.89;57.67;58.92;59.43;59.45;61.15;60.73;58.63;52.02;50.83;51.24;50.2;51.11;50.53;51.65;50.92;52.32;43.71;40.8;39.76;40.34;39.51;39.93;39.09;38.6;33.27;32.31;31.94;31.87;30.88;29.97;29.27;30.3;29.26;29.67;29.37;31.8;31.66;29.64;29.83;27.68;25.91;24.91;24.47;25.02;26.4;27.07;29.35;29.69;23.62;23.12;22.13;21.8;23.9;24.6;24.65;25.11;21.34;21.48;21.87;21.49;20.75;20.25;20.27;22.6;23.07;23.19;23.32;24.23;25.71;24.61;27.02;21.9;21.29;20.8;20.64;22.0;21.63;20.47;21.68;21.56;21.31;20.26;19.74;19.19;19.22;19.54;19.83;18.81;17.04;18.53;19.55;19.63;19.64;19.22;19.8;19.53;19.99;20.31;20.77;20.9;20.5;21.3;22.42;20.82;21.08;21.51;21.54;22.09;21.91;21.92;21.91;21.79;22.58;22.03;22.18;21.31;22.23;18.76;18.82;19.45;20.26;18.69;18.86;19.11;19.98;22.82;23.61;24.65;25.19;23.59;23.51;27.59;27.51;28.55;29.32;26.65;25.28;24.29;24.13;23.8;23.74;25.4;22.76;24.99;24.49;28.99;30.1;31.23;32.42;29.88;19.53;19.26;19.15;19.57;19.23;19.59;20.18;21.33;21.16;20.25;21.1;22.66;20.74;21.02;20.58;20.01;21.93;21.07;21.6;22.04;22.4;22.76;22.93;24.04;22.08;21.61;21.96;21.3;21.76;22.3;22.97;22.57;19.94;20.17;21.26;21.3;20.14;20.32;21.3;21.06;21.77;23.18;23.38;22.82;24.07;24.96;26.2;23.75;23.05;23.88;24.06;24.9;23.49;24.95;27.51;25.18;29.46;27.13;27.75;42.0;42.16;39.04;38.8;44.1;47.03;51.5;48.05;53.64;50.25;53.17;55.52;36.63;34.17;31.92;30.45;33.65;34.87;36.09;34.67;30.39;32.06;34.44;36.83;39.13;41.26;42.96;43.69;44.16;43.38;42.47;30.43;29.36;28.28;29.62;29.19;27.58;26.07;25.39;24.96;26.37;24.74;23.59;24.28;23.57;24.2;24.26;24.87;25.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;13;9;28;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;12;8;28;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;12;8;28;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDZ_A:TYR.8-.;4EDZ_A:PHE.9-.;4EDZ_A:MET.11-.;4EDZ_A:ARG.12-.;4EDZ_A:GLY.13-.;4EDZ_A:ARG.14-.;4EDZ_A:ALA.15-.;4EDZ_A:ILE.17-.;4EDZ_A:ILE.18-.;4EDZ_A:GLN.36-.;4EDZ_A:TRP.39-.;4EDZ_A:PRO.40-.;4EDZ_A:LYS.43-.;4EDZ_A:LEU.46-.;4EDZ_A:PHE.48-.;4EDZ_A:GLY.49-.;4EDZ_A:LYS.50-.;4EDZ_A:ILE.51-.;4EDZ_A:PRO.52-.;4EDZ_A:ILE.53-.;4EDZ_A:HIS.62-.;4EDZ_A:GLN.63-.;4EDZ_A:SER.64-.;4EDZ_A:LEU.65-.;4EDZ_A:ALA.66-.;4EDZ_A:ILE.67-.;4EDZ_A:ASP.96-.;4EDZ_A:SER.100-.;4EDZ_A:TRP.104-.;4EDZ_A:ALA.105-.;4EDZ_A:TYR.152-.;4EDZ_B:ALA.90-.;4EDZ_B:ASP.93-.;4EDZ_B:THR.94-.;4EDZ_B:ASP.96-.;4EDZ_B:ASP.97-.;4EDZ_B:PHE.98-.;4EDZ_B:TYR.122-.;4EDZ_B:ASN.123-.;4EDZ_F:0O5..-.;4EDZ_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 20.01;21.32;21.6;20.18;23.74;21.91;22.81;23.77;24.48;24.07;26.04;27.93;27.2;25.65;24.95;31.44;35.07;37.02;40.62;38.71 20.010000228881836;21.31999969482422;21.600000381469727;20.18000030517578;23.740001678466797;21.90999984741211;22.809999465942383;23.770000457763672;24.479999542236328;24.06999969482422;26.040000915527344;27.93000030517578;27.200000762939453;25.649999618530273;24.94999885559082;31.440000534057617;35.06999969482422;37.02000045776367;40.619998931884766;38.709999084472656 21.760000228881836;21.770000457763672;21.834999084472656;21.600000381469727;21.834999084472656;22.725000381469727;23.420000076293945;24.06999969482422;24.420000076293945;24.539999961853027;25.14000129699707;27.40999984741211;26.34000015258789;26.34000015258789;24.90499973297119;28.200000762939453;29.64000129699707;29.829999923706055;31.550000190734863;29.64000129699707 False 20.0 20.0 0.0 0.3735911846160888 3.449070453643799 2.0 0.236 0.1895 3.22 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.28 3.54 7206.0 1.1922453417036791 29.348041970498887 27.45499897003174 2.0 2.0 ? 4EDZ True 0.0464999999999999 False True 4EDZ_GSH_E 4edz 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 2.0 4edz__1__1.A_1.B__1.E_1.F 4edz 1 holo 41 22 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.E;1.F A;A 2;3 4edz__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 30.102099999999997;12.764550000000002;-17.069650000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 14 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O;1.P;1.F A;B;A 5;5;3 1.A_43_41;1.A_14_12;1.A_64_62;1.A_51_49;1.A_63_61;1.A_65_63;1.A_50_48;1.B_97_96 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_39_37;1.A_43_41;1.A_46_44;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.A_100_98;1.B_93_92;1.B_97_96 15.0 2.96 18.0 1.21 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['36.13', '35.99'] ['6.79', '5.85'] ['3.23', '6.97'] ['0.17', '0.18'] ['137.72', '-41.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.31', '8.83'] ['1.40', '1.40'] ['O12,C1,O11', 'OE1,CD1,CG1', 'CA2,CB2,SG2'] ['7200', '2669', '34'] ['124.09', '122.02', '114.19'] ['2.27', '1.83', '1.12'] ['0.01', '0.01', '0.17'] ['-2.05', '-2.09', '-2.61'] ['119.42', '118.19', '111.26'] Pass GSH -1283831 126 4EDZ__H__GSH 0.952 0.103 30.36 1.0 20.0 1.0 B 202.0 H 2.0 . True 0.114;0.159;0.126;0.156;0.128;0.117;0.098;0.089;0.127;0.121;0.133;0.211;0.121;0.173;0.161;0.204;0.388;0.211;0.157;0.148;0.117;0.116;0.142;0.112;0.115;0.129;0.115;0.13;0.14;0.147;0.14;0.12;0.151;0.119;0.101;0.149;0.161;0.208;0.149 -0.039;0.403;0.12;0.358;-0.068;-0.068;-0.416;-0.647;0.083;-0.39;0.298;0.939;0.091;0.92;0.674;2.055;4.725;0.673;0.597;0.393;-0.068;0.012;-0.273;-0.33;-0.056;0.018;-0.152;-0.194;0.306;0.373;0.444;-0.166;0.282;-0.053;-0.302;0.612;0.915;nan;nan 0.96;0.961;0.972;0.979;0.929;0.921;0.95;0.951;0.914;0.927;0.985;0.827;0.977;0.898;0.955;0.768;0.82;0.895;0.901;0.806;0.92;0.942;0.922;0.955;0.947;0.912;0.952;0.933;0.957;0.954;0.912;0.968;0.967;0.948;0.914;0.757;0.968;0.934;0.883 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.06;22.43;22.05;21.82;23.3;19.82;20.0;19.76;20.36;20.52;21.07;21.9;20.05;19.87;19.83;19.54;19.77;20.56;20.52;20.6;18.76;18.82;19.45;20.26;18.69;18.86;19.11;19.98;20.04;20.69;21.21;21.49;21.07;20.85;21.08;19.8;20.95;21.86;21.5;21.67;21.94;23.36;25.37;23.45;26.54;25.13;25.44;29.26;28.86;29.96;31.37;27.07;26.9;27.52;26.64;27.47;26.31;26.66;26.19;29.68;30.99;30.36;28.77;30.96;32.19;31.64;35.2;32.76;35.95;34.59;29.24;28.58;26.46;25.88;29.31;31.47;38.3;37.62;25.15;23.78;23.3;22.51;23.25;24.09;23.99;24.87;24.89;26.49;24.78;23.26;23.66;22.87;22.02;23.8;23.37;23.36;22.85;24.11;25.92;28.51;31.35;34.33;33.46;36.94;23.85;23.87;23.01;22.49;24.88;20.84;20.31;21.04;21.24;19.92;19.39;19.68;17.89;21.54;22.13;22.26;22.56;23.07;23.19;24.28;23.44;57.26;56.05;57.86;57.01;54.59;53.45;54.04;52.74;52.74;51.99;52.33;50.39;50.89;49.97;60.82;62.58;62.93;62.41;65.54;65.11;62.46;54.77;53.59;54.57;53.67;54.01;53.87;54.86;54.65;51.29;56.41;57.63;56.92;57.81;60.64;61.55;49.88;47.56;47.67;48.7;45.59;45.21;43.36;45.37;41.69;40.22;39.24;38.38;38.35;38.45;38.14;39.29;38.68;40.06;39.87;39.14;39.1;36.77;37.15;34.52;32.56;31.08;30.82;31.83;33.26;33.16;34.42;36.72;29.84;28.77;27.03;26.97;29.82;30.52;31.31;32.26;25.66;26.0;26.66;26.12;24.76;23.59;24.32;27.94;28.97;29.2;28.88;30.95;32.18;31.25;35.71;29.3;28.29;26.33;25.22;29.6;31.18;31.64;32.79;33.07;33.62;24.94;23.76;22.37;22.5;23.73;24.27;22.56;19.2;21.48;21.81;21.08;20.64;20.47;20.55;20.1;20.6;20.2;20.66;20.57;20.19;19.88;19.91;17.91;21.23;22.27;22.35;22.6;22.76;22.3;22.8;22.16;23.09;22.72;24.12;22.57;24.3;19.94;20.17;21.26;21.3;20.14;20.32;21.3;21.06;24.95;26.48;27.69;28.58;26.38;27.02;37.11;37.52;39.87;40.92;35.59;34.27;33.2;33.28;30.92;31.56;33.96;30.65;33.06;31.38;41.48;43.58;46.45;48.34;43.41;19.1;19.29;18.9;19.03;19.26;20.07;20.96;20.87;21.24;21.14;20.9;22.23;25.33;34.34;34.33;37.45;39.83;41.8;43.86;44.66;45.31;45.94;45.4;45.19;31.26;29.58;29.03;30.24;28.77;28.37;27.39;27.08;27.26;28.66;25.78;25.11;24.93;25.52;26.09;26.18;26.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;15;8;10;7;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDZ_A:ALA.90-.;4EDZ_A:ASP.93-.;4EDZ_A:THR.94-.;4EDZ_A:ASP.96-.;4EDZ_A:ASP.97-.;4EDZ_A:PHE.98-.;4EDZ_B:TYR.8-.;4EDZ_B:PHE.9-.;4EDZ_B:MET.11-.;4EDZ_B:ARG.12-.;4EDZ_B:GLY.13-.;4EDZ_B:ARG.14-.;4EDZ_B:ALA.15-.;4EDZ_B:ILE.17-.;4EDZ_B:ILE.18-.;4EDZ_B:TRP.39-.;4EDZ_B:PRO.40-.;4EDZ_B:LYS.43-.;4EDZ_B:SER.44-.;4EDZ_B:LEU.46-.;4EDZ_B:PHE.48-.;4EDZ_B:GLY.49-.;4EDZ_B:LYS.50-.;4EDZ_B:ILE.51-.;4EDZ_B:PRO.52-.;4EDZ_B:ILE.53-.;4EDZ_B:HIS.62-.;4EDZ_B:GLN.63-.;4EDZ_B:SER.64-.;4EDZ_B:LEU.65-.;4EDZ_B:ALA.66-.;4EDZ_B:ILE.67-.;4EDZ_B:ASP.96-.;4EDZ_B:SER.100-.;4EDZ_B:TRP.104-.;4EDZ_B:ALA.105-.;4EDZ_B:TYR.152-.;4EDZ_G:MG..-.;4EDZ_I:0O5..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 22.73;23.8;21.88;22.53;19.77;25.22;26.68;27.96;28.16;28.91;30.77;33.53;33.99;29.59;28.0;36.56;39.26;41.75;43.03;42.99 22.73000144958496;23.799999237060547;21.8799991607666;22.530000686645508;19.770000457763672;25.220001220703125;26.68000030517578;27.959999084472656;28.15999984741211;28.90999984741211;30.770000457763672;33.529998779296875;33.9900016784668;29.59000015258789;28.0;36.560001373291016;39.26000213623047;41.75;43.029998779296875;42.9900016784668 21.484999656677246;23.364998817443848;23.77999973297119;24.11500072479248;23.35999870300293;24.93000030517578;25.960000038146973;27.0;28.510000228881836;27.739999771118164;30.520000457763672;32.22500038146973;31.735000610351562;30.795000076293945;29.30500030517578;33.760000228881836;36.255001068115234;36.64000129699707;34.52000045776367;39.13999938964844 False 20.0 20.0 0.0 0.3418562412261963 3.449070453643799 2.0 0.236 0.1895 3.22 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.28 3.54 7206.0 1.1922453417036791 29.348041970498887 27.45499897003174 2.0 2.0 ? 4EDZ True 0.0464999999999999 False True 4EDZ_GSH_H 4edz 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 2.0 4edz__1__1.A_1.B__1.H_1.I 4edz 1 holo 39 21 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H;1.I B;B 2;3 4edz__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 31.63205;-8.1904;-17.8845 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 14 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_93_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_93_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrophobic_contacts;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O;1.P;1.I A;B;B 5;5;3 1.B_63_62;1.B_43_42;1.B_39_38;1.B_64_63;1.B_50_49;1.B_14_13;1.B_65_64;1.B_51_50;1.A_93_91;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_7;1.B_9_8;1.B_11_10;1.B_14_13;1.B_39_38;1.B_43_42;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_62_61;1.B_63_62;1.B_64_63;1.B_65_64;1.B_96_95;1.B_100_99;1.B_105_104 15.0 3.01 18.0 1.13 23.0 ['O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['677', '1178', '1624'] ['118.51', '34.22', '34.52'] ['49.14', '6.96', '5.96'] ['0.49', '5.16', '5.49'] ['4.58', '0.17', '0.31'] ['-25.77', '139.65', '-40.23'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.52', '9.08'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.03', '0.00', '0.16'] ['2.27', '-2.43', '2.20'] ['121.12', '118.57', '120.39'] Pass GSH -1283833 128 4EDZ__K__GSH 0.932 0.11 28.42 1.0 20.0 1.0 C 202.0 K 2.0 . True 0.081;0.104;0.12;0.094;0.083;0.093;0.136;0.135;0.18;0.318;0.194;0.173;0.145;0.209;0.124;0.093;0.128;0.103;0.107;0.114;0.097;0.128;0.134;0.145;0.125;0.102;0.106;0.113;0.076;0.142;0.104;0.1;0.095;0.121;0.124;0.085;0.107;0.063;0.146 -0.776;-0.337;-0.046;-0.789;-0.545;-0.804;0.37;0.141;1.064;2.595;1.826;0.96;-0.232;1.623;0.076;-0.376;-0.464;-0.514;-0.196;-0.289;-0.454;-0.224;0.203;0.333;0.165;-0.535;-0.403;-0.156;-0.874;0.481;-0.29;-0.299;-0.571;0.028;-0.129;-0.723;-0.275;nan;nan 0.967;0.911;0.918;0.937;0.968;0.938;0.951;0.979;0.972;0.766;0.909;0.811;0.77;0.889;0.916;0.953;0.927;0.944;0.949;0.952;0.964;0.97;0.962;0.976;0.973;0.964;0.961;0.945;0.971;0.916;0.968;0.952;0.96;0.967;0.969;0.96;0.96;0.958;0.814 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.86;28.97;30.12;31.61;27.44;26.56;25.2;25.39;25.02;25.26;24.89;22.89;29.81;30.93;30.6;28.75;30.67;32.21;32.14;35.01;33.1;36.41;35.38;29.72;29.24;27.07;26.74;29.51;33.1;37.28;36.85;25.74;23.85;23.01;22.92;23.09;23.58;21.59;22.14;23.5;26.02;24.66;22.28;22.07;21.5;20.39;21.88;21.64;21.49;21.3;22.24;23.44;25.66;27.32;27.6;28.41;27.76;21.35;21.61;21.04;21.06;22.39;19.74;19.53;19.99;20.2;18.93;19.48;19.85;18.51;20.46;21.01;21.54;21.42;21.67;21.7;23.38;21.5;52.44;52.97;54.98;55.06;53.46;54.72;53.69;53.52;53.91;54.14;52.65;53.7;52.93;51.3;49.96;49.75;48.24;48.06;47.58;48.01;45.95;46.88;45.79;55.7;57.05;57.82;57.86;59.24;58.58;56.57;51.68;50.72;51.73;50.99;50.89;50.35;49.39;49.07;47.14;47.72;45.26;44.76;45.17;43.74;44.1;41.71;44.79;38.03;36.3;35.46;34.3;34.45;34.14;33.26;33.16;33.17;33.51;32.69;35.6;35.49;33.52;33.87;31.81;29.98;29.03;29.26;28.91;30.05;30.53;32.14;32.22;28.03;27.44;25.81;25.07;28.39;29.1;29.74;30.98;25.19;25.88;26.54;26.46;24.85;23.56;23.8;27.47;28.52;29.15;29.24;30.03;30.75;29.53;32.77;27.74;26.3;24.51;24.45;26.99;27.0;25.57;27.26;26.54;26.94;23.02;21.7;21.14;21.32;21.68;21.45;18.87;17.46;19.11;20.71;20.26;19.82;19.74;19.79;20.35;19.43;19.56;20.53;21.25;19.19;19.18;19.57;19.61;20.91;21.61;21.9;21.94;22.51;21.45;21.9;21.41;22.06;22.25;23.1;21.42;23.06;17.89;18.16;18.62;19.24;18.28;18.81;19.54;19.51;19.78;21.35;22.11;23.13;21.32;23.89;26.01;26.08;27.48;28.01;25.05;24.0;23.21;24.13;22.27;23.53;25.39;23.39;24.46;24.49;28.2;29.95;31.22;32.92;30.24;17.69;17.37;16.9;16.2;17.73;18.0;19.41;19.34;19.23;18.43;19.22;18.97;20.38;20.9;20.62;20.24;21.61;18.67;19.14;19.31;19.72;19.56;20.47;22.98;21.42;19.31;19.51;19.35;19.16;19.58;19.41;19.14;19.63;19.66;19.96;19.7;20.09;20.54;22.19;22.41;20.34;20.97;21.15;21.53;21.34;22.23;22.74;21.47;20.82;21.45;21.11;21.9;21.56;22.4;25.21;22.58;26.21;22.94;24.97;12.44;34.37;33.61;36.02;38.66;40.84;43.64;44.89;45.88;45.99;45.54;44.85;31.35;30.15;28.91;29.67;28.87;28.49;27.25;25.7;26.83;25.63;26.68;26.65;27.43;26.81;26.94;26.64;25.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;28 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;28 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDZ_C:TYR.8-.;4EDZ_C:PHE.9-.;4EDZ_C:MET.11-.;4EDZ_C:ARG.12-.;4EDZ_C:GLY.13-.;4EDZ_C:ARG.14-.;4EDZ_C:ALA.15-.;4EDZ_C:ILE.17-.;4EDZ_C:ILE.18-.;4EDZ_C:GLN.36-.;4EDZ_C:TRP.39-.;4EDZ_C:PRO.40-.;4EDZ_C:LYS.43-.;4EDZ_C:LEU.46-.;4EDZ_C:PHE.48-.;4EDZ_C:GLY.49-.;4EDZ_C:LYS.50-.;4EDZ_C:ILE.51-.;4EDZ_C:PRO.52-.;4EDZ_C:ILE.53-.;4EDZ_C:HIS.62-.;4EDZ_C:GLN.63-.;4EDZ_C:SER.64-.;4EDZ_C:LEU.65-.;4EDZ_C:ALA.66-.;4EDZ_C:ILE.67-.;4EDZ_C:ASP.96-.;4EDZ_C:SER.100-.;4EDZ_C:TRP.104-.;4EDZ_C:ALA.105-.;4EDZ_C:TYR.152-.;4EDZ_D:ALA.90-.;4EDZ_D:ASP.93-.;4EDZ_D:THR.94-.;4EDZ_D:ASP.96-.;4EDZ_D:ASP.97-.;4EDZ_D:PHE.98-.;4EDZ_J:MG..-.;4EDZ_L:0O5..-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 22.85;23.27;22.67;21.1;22.72;24.1;25.31;26.36;26.39;27.27;28.16;29.86;29.09;28.56;28.26;33.26;35.85;37.64;37.25;38.36 22.849998474121094;23.270000457763672;22.670000076293945;21.100000381469727;22.720001220703125;24.100000381469727;25.309999465942383;26.35999870300293;26.389999389648438;27.270000457763672;28.15999984741211;29.85999870300293;29.09000015258789;28.559999465942383;28.260000228881836;33.26000213623047;35.849998474121094;37.63999938964844;37.25;38.36000061035156 21.31999969482422;22.670000076293945;22.61500072479248;21.8799991607666;22.70500087738037;22.889999389648438;24.869998931884766;26.13499927520752;27.0649995803833;26.559999465942383;28.40999984741211;29.260000228881836;29.18000030517578;28.489999771118164;26.829999923706055;30.385001182556152;32.65999984741211;33.39000129699707;32.18000030517578;35.380001068115234 False 20.0 20.0 0.0 0.3357610702514648 3.449070453643799 2.0 0.236 0.1895 3.22 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.28 3.54 7206.0 1.1922453417036791 29.348041970498887 27.45499897003174 2.0 2.0 ? 4EDZ True 0.0464999999999999 False True 4EDZ_GSH_K 4edz 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 2.0 4edz__2__1.C_1.D__1.K_1.L 4edz 2 holo 38 22 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K;1.L C;C 2;3 4edz__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -11.916050000000002;35.15474999999999;-41.7019 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 15 1.C_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:hydrophobic_contacts;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.Q;1.L C;C 5;3 1.C_43_41;1.C_14_12;1.C_64_62;1.C_51_49;1.C_63_61;1.C_65_63;1.C_50_48;1.C_39_37;1.D_97_96 1.C_8_6;1.C_9_7;1.C_11_9;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.D_93_92;1.D_97_96 15.0 3.0 18.0 1.08 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['23.90', '23.21'] ['7.92', '6.77'] ['0.92', '1.01'] ['1.19', '1.23'] ['150.07', '-28.80'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.76'] ['1.41', '1.40'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.46'] ['2.40'] ['121.07'] Pass GSH -1283835 130 4EDZ__M__GSH 0.974 0.094 20.86 1.0 20.0 1.0 D 201.0 M 2.0 . True 0.129;0.114;0.126;0.106;0.099;0.079;0.12;0.127;0.106;0.142;0.086;0.14;0.131;0.158;0.125;0.16;0.091;0.113;0.084;0.1;0.084;0.093;0.123;0.144;0.144;0.108;0.118;0.115;0.131;0.142;0.16;0.151;0.124;0.101;0.084;0.128;0.136;0.063;0.119 0.24;-0.282;0.12;-0.403;-0.51;-0.853;0.049;0.138;-0.303;-0.08;-0.494;-0.109;0.277;0.613;-0.064;0.251;-0.531;-0.091;-1.067;-0.575;-0.75;-0.376;-0.533;0.326;0.452;-0.412;-0.102;-0.417;0.152;0.272;0.816;0.469;-0.129;-0.361;-0.691;0.221;0.387;nan;nan 0.971;0.962;0.947;0.961;0.951;0.972;0.94;0.923;0.965;0.941;0.983;0.971;0.979;0.97;0.96;0.864;0.94;0.92;0.959;0.953;0.948;0.987;0.946;0.951;0.971;0.951;0.978;0.957;0.967;0.969;0.912;0.963;0.969;0.934;0.953;0.912;0.962;0.958;0.905 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.35;18.57;18.15;18.39;18.86;18.4;18.99;18.97;18.71;19.91;20.51;23.16;20.83;18.94;19.04;18.36;17.83;18.98;20.61;19.38;17.89;18.16;18.62;19.24;18.28;18.81;19.54;19.51;18.03;18.8;18.89;19.15;18.94;19.06;18.26;17.62;18.77;19.21;19.2;19.52;19.18;20.7;22.62;21.61;23.85;22.45;23.55;23.21;22.6;23.34;23.88;21.76;21.85;21.0;21.66;20.87;21.77;21.2;20.19;23.04;23.68;23.8;22.45;24.06;24.62;25.46;26.87;26.24;27.25;26.95;23.78;23.99;22.33;21.26;24.72;26.21;32.32;31.96;21.73;21.03;20.32;19.38;21.07;22.49;23.5;24.9;27.11;27.53;27.29;20.65;20.42;19.74;19.83;19.6;19.29;19.2;19.01;19.48;19.78;20.21;20.05;20.89;21.52;21.73;19.43;19.55;19.31;19.1;19.76;18.89;18.95;19.31;19.32;18.45;19.03;17.43;19.52;19.17;20.04;20.56;21.39;20.23;19.32;21.21;20.5;36.75;37.23;38.08;38.15;38.19;40.24;40.44;42.55;38.8;33.92;32.25;32.32;31.6;31.2;30.08;29.21;28.94;28.44;28.11;28.44;26.61;28.01;26.93;33.16;33.59;33.4;33.45;35.36;35.38;33.89;26.23;25.47;25.84;24.96;25.49;25.59;26.41;26.41;24.81;26.02;25.36;25.79;26.39;24.08;24.51;21.41;24.75;23.81;23.69;23.39;22.89;22.53;23.94;24.17;24.84;24.61;25.53;25.6;23.97;24.32;23.47;23.98;22.86;22.31;21.68;21.62;22.07;24.52;26.18;27.68;27.49;21.04;20.91;20.41;20.4;21.6;21.92;21.98;23.1;20.43;21.06;21.7;21.83;20.56;19.39;19.54;23.02;23.79;24.21;24.61;24.92;25.65;24.26;28.33;24.97;23.44;22.15;21.54;23.82;23.3;22.62;23.73;23.16;24.44;20.94;19.91;19.14;19.29;19.79;19.68;18.79;16.31;18.48;18.64;18.16;17.99;17.69;18.09;17.49;17.59;18.07;18.57;19.03;17.77;17.63;17.13;17.61;18.58;19.45;19.76;19.77;19.82;19.49;19.71;20.02;20.85;19.37;19.57;19.55;18.56;19.63;19.66;19.96;19.7;20.09;20.54;22.19;22.41;21.27;22.22;23.44;24.3;22.23;23.56;27.86;28.41;29.88;30.15;27.27;26.53;25.8;27.09;24.89;25.59;27.61;26.1;27.12;26.96;31.02;32.72;34.91;36.21;32.33;19.72;19.67;19.87;19.59;19.5;19.67;20.76;20.42;20.47;20.28;21.23;20.55;12.44;28.48;28.36;29.94;31.34;32.67;34.71;35.42;36.3;36.48;35.95;35.49;27.69;27.55;27.09;26.81;26.79;26.94;26.0;26.15;26.02;26.93;24.91;25.11;24.66;24.1;24.25;24.99;25.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EDZ_C:ALA.90-.;4EDZ_C:ASP.93-.;4EDZ_C:THR.94-.;4EDZ_C:ASP.96-.;4EDZ_C:ASP.97-.;4EDZ_C:PHE.98-.;4EDZ_D:TYR.8-.;4EDZ_D:PHE.9-.;4EDZ_D:MET.11-.;4EDZ_D:ARG.12-.;4EDZ_D:GLY.13-.;4EDZ_D:ARG.14-.;4EDZ_D:ALA.15-.;4EDZ_D:ILE.17-.;4EDZ_D:ILE.18-.;4EDZ_D:GLN.36-.;4EDZ_D:TRP.39-.;4EDZ_D:PRO.40-.;4EDZ_D:LYS.43-.;4EDZ_D:LEU.46-.;4EDZ_D:PHE.48-.;4EDZ_D:GLY.49-.;4EDZ_D:LYS.50-.;4EDZ_D:ILE.51-.;4EDZ_D:PRO.52-.;4EDZ_D:ILE.53-.;4EDZ_D:HIS.62-.;4EDZ_D:GLN.63-.;4EDZ_D:SER.64-.;4EDZ_D:LEU.65-.;4EDZ_D:ALA.66-.;4EDZ_D:ILE.67-.;4EDZ_D:ASP.96-.;4EDZ_D:SER.100-.;4EDZ_D:TRP.104-.;4EDZ_D:ALA.105-.;4EDZ_D:TYR.152-.;4EDZ_J:MG..-.;4EDZ_N:0O5..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 18.88;18.3;16.86;17.6;15.87;18.83;18.83;19.13;19.27;19.52;20.75;22.33;23.55;20.69;19.66;24.91;24.93;26.13;25.66;25.56 18.8799991607666;18.299999237060547;16.85999870300293;17.600000381469727;15.869999885559082;18.829999923706055;18.829999923706055;19.130001068115234;19.270000457763672;19.520000457763672;20.75;22.329999923706055;23.549999237060547;20.690000534057617;19.65999984741211;24.90999984741211;24.93000030517578;26.130001068115234;25.65999984741211;25.559999465942383 19.14000129699707;19.520000457763672;19.520000457763672;19.670000076293945;19.5;19.850000381469727;20.44999885559082;20.90999984741211;20.899999618530273;21.3700008392334;22.329999923706055;23.28499984741211;21.979999542236328;23.34000015258789;22.6850004196167;24.93000030517578;25.625;25.19499969482422;25.59000015258789;24.664999961853027 False 20.0 20.0 0.0 0.3585069179534912 3.449070453643799 2.0 0.236 0.1895 3.22 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.28 3.54 7206.0 1.1922453417036791 29.348041970498887 27.45499897003174 2.0 2.0 ? 4EDZ True 0.0464999999999999 False True 4EDZ_GSH_M 4edz 2012-03-27 dimeric X-RAY DIFFRACTION Isomerase/Isomerase inhibitor 2.0 4edz__2__1.C_1.D__1.M_1.N 4edz 2 holo 40 24 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.M;1.N D;D 2;3 4edz__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 3.9911000000000008;42.087700000000005;-54.565149999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 15 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_93_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_63_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_64_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_14_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_50_type:hydrophobic_contacts;1.D_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.N;1.R D;D 3;5 1.D_63_62;1.D_43_42;1.D_64_63;1.D_50_49;1.D_14_13;1.D_65_64;1.D_51_50;1.C_93_91;1.C_97_95 1.C_93_91;1.C_97_95;1.D_8_7;1.D_9_8;1.D_11_10;1.D_13_12;1.D_14_13;1.D_39_38;1.D_43_42;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_62_61;1.D_63_62;1.D_64_63;1.D_65_64;1.D_96_95 15.0 2.9 18.0 1.37 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3406', '3314', '285', '285'] ['93.40', '94.67', '139.74', '140.80'] ['52.54', '52.40', '60.41', '59.97'] ['0.09', '0.03', '0.22', '0.42'] ['4.70', '4.95', '4.91', '4.56'] ['-16.89', '164.41', '179.62', '-0.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.30', '8.50'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2'] ['639', '7200', '372', '2669', '471'] ['113.38', '124.09', '113.04', '122.02', '115.83'] ['3.41', '2.27', '2.23', '1.83', '1.73'] ['0.07', '0.00', '0.00', '0.00', '0.10'] ['2.42', '-2.78', '-2.17', '-2.35', '2.34'] ['121.61', '117.77', '108.18', '117.72', '119.88'] Pass GSH -1290178 103 3CSH__F__GSH__B 0.976 0.069 6.52 0.2 20.0 1.0 A 213.0 F 5.0 . B True 0.064;0.061;0.056;0.076;0.064;0.041;0.05;0.045;0.071;0.075;0.162;0.071;0.052;0.07;0.043;0.072;0.081;0.079;0.074;0.063;0.052;0.052;0.052;0.069;0.082;0.075;0.05;0.053;0.054;0.085;0.077;0.096;0.058;0.049;0.068;0.054;0.14;0.053;0.058 -0.661;-0.603;-0.803;-0.3;-0.742;-0.856;-0.984;-0.912;-0.539;-0.105;0.998;-0.824;-0.691;-0.326;-0.814;-0.578;-0.238;-0.159;-0.774;-0.542;-0.928;-0.723;-0.774;-0.35;-0.203;-0.419;-1.051;-0.933;-0.628;-0.108;-0.111;0.307;-0.682;-0.854;-0.285;-0.989;0.751;-1.126;nan 0.971;0.975;0.985;0.973;0.971;0.989;0.984;0.989;0.972;0.96;0.828;0.963;0.988;0.978;0.984;0.979;0.966;0.979;0.97;0.973;0.988;0.99;0.984;0.979;0.976;0.978;0.981;0.983;0.99;0.96;0.947;0.928;0.99;0.99;0.986;0.988;0.982;0.982;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7;0.5333333333333333;0.8 10.4;10.51;10.79;10.53;11.23;11.83;11.91;9.71;9.63;9.71;10.67;9.69;8.3;8.61;8.15;9.22;9.97;8.69;10.67;10.06;9.82;10.61;10.42;11.02;10.04;11.87;9.97;12.87;11.67;14.08;9.97;10.33;9.4;10.17;12.0;12.83;15.74;8.86;8.26;8.36;8.33;8.38;9.29;11.11;12.48;11.41;12.26;13.77;8.27;9.07;9.3;7.48;7.96;7.15;7.35;7.57;8.23;7.39;6.87;8.41;8.96;8.66;8.14;6.77;7.83;8.07;7.13;8.35;10.45;7.27;7.98;7.98;9.54;9.02;8.77;11.5;8.2;19.26;17.8;18.95;18.77;15.6;13.81;13.4;13.04;13.09;11.46;12.14;11.79;12.95;11.54;19.95;21.34;21.77;22.18;22.01;24.68;29.26;32.83;31.05;13.55;12.38;13.42;13.61;13.22;12.24;13.08;15.2;14.4;12.0;10.54;10.52;10.68;10.86;11.56;8.47;8.12;8.41;9.29;8.16;7.92;7.23;8.07;8.8;7.39;7.6;7.98;9.08;8.88;9.3;9.86;8.34;8.67;8.45;8.62;10.06;10.42;10.4;11.0;13.74;9.13;8.2;8.16;8.09;7.81;7.83;10.1;9.92;8.54;8.64;8.56;8.55;8.96;8.9;9.61;9.43;9.96;10.21;10.74;9.43;12.85;11.9;16.16;15.94;8.41;8.69;8.92;9.46;9.44;10.36;8.74;9.08;9.37;9.04;9.7;13.15;7.63;7.16;7.12;7.91;7.79;6.43;7.76;8.23;7.39;6.35;6.35;6.22;7.2;6.51;6.77;6.82;6.58;6.63;7.82;7.61;6.83;6.48;7.92;6.42;6.62;6.28;7.38;6.02;7.34;7.56;6.83;6.54;7.51;7.56;6.59;7.53;7.56;10.14;7.64;7.17;7.38;8.19;7.63;7.7;9.63;6.91;6.38;6.22;6.26;7.61;6.52;8.07;8.24;7.25;9.39;6.53;6.51;7.86;8.89;7.84;7.43;6.97;6.99;7.76;8.07;8.23;7.01;8.87;9.94;11.02;9.2;9.45;10.68;11.82;12.43;12.98;11.42;11.85;12.62;10.1;16.36;17.14;18.36;20.87;16.92;16.9;16.26;15.22;16.46;16.5;14.42;16.69;14.91;17.81;19.43;20.63;6.32;6.63;6.08;7.1;6.88;6.63;9.4;12.16;5.44;6.41;5.52;6.7;6.62;9.25;10.27;9.33;6.84;6.11;5.92;7.45;6.18;6.21;5.39;6.37;7.41;8.01;8.02;7.68;9.65;2.19;2.0;2.58;3.55;2.48;3.41;6.11;5.42;9.09;9.78;10.42;11.23;9.75;10.27;12.08;11.23;10.18;18.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;A 8;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;7;9;13;5;9;9;5;10;9;10;1 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;4;8;8;4;9;8;9;1 7;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;4;8;8;4;9;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True 3CSH_A:VAL.6-.;3CSH_A:TYR.7-.;3CSH_A:PHE.8-.;3CSH_A:VAL.10-.;3CSH_A:ARG.11-.;3CSH_A:GLY.12-.;3CSH_A:ARG.13-.;3CSH_A:CYS.14-.;3CSH_A:LEU.17-.;3CSH_A:TRP.38-.;3CSH_A:GLN.39-.;3CSH_A:LYS.44-.;3CSH_A:CYS.47-.;3CSH_A:TYR.49-.;3CSH_A:GLY.50-.;3CSH_A:GLN.51-.;3CSH_A:LEU.52-.;3CSH_A:PRO.53-.;3CSH_A:LYS.54-.;3CSH_A:TYR.63-.;3CSH_A:GLN.64-.;3CSH_A:SER.65-.;3CSH_A:ASN.66-.;3CSH_A:THR.67-.;3CSH_A:ILE.68-.;3CSH_A:LEU.69-.;3CSH_A:GLU.97-.;3CSH_A:ARG.100-.;3CSH_A:CYS.101-.;3CSH_A:ILE.104-.;3CSH_A:TYR.108-.;3CSH_A:GLY.205-.;3CSH_B:MET.91-.;3CSH_B:ASP.94-.;3CSH_B:GLY.95-.;3CSH_B:GLU.97-.;3CSH_B:ASP.98-.;3CSH_B:LYS.102-B;3CSH_C:CL..-. 15.0 0.0 1.0 0.0 0.0 False False F . 5.0 20.0 20.0 20.0 False 8.28;8.09;7.83;8.9;7.27;7.51;6.62;6.14;6.36;5.11;5.56;6.76;7.67;4.9;2.99;7.89;6.71;6.0;4.29;5.51 8.279999732971191;8.09000015258789;7.830000400543213;8.899999618530273;7.269999980926514;7.510000228881836;6.619999885559082;6.139999866485596;6.360000133514404;5.110000133514404;5.559999942779541;6.759999752044678;7.670000076293945;4.900000095367432;2.990000009536743;7.890000343322754;6.710000038146973;6.0;4.289999961853027;5.510000228881836 8.160000801086426;8.229999542236328;8.214999675750732;7.87000036239624;8.34000015258789;8.550000190734863;8.610000610351562;8.795000076293945;9.949999809265137;9.220000267028809;9.969999313354492;10.09000015258789;10.039999961853027;9.934999942779541;9.959999561309814;11.670000076293945;12.239999771118164;12.380000114440918;12.234999656677246;13.09000015258789 False 20.0 20.0 0.0 0.2357540130615234 1.7978579998016355 1.55 0.2 0.17 3.77 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.76 1.67 4075.0 1.1655595258875064 16.394169392864722 14.06999969482422 1.55 1.55 5.7 3CSH True 0.03 False False 3CSH_GSH_F 3csh 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.55 3csh__1__1.A_1.B__1.E_1.F 3csh 1 holo 45 30 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E;1.F A;A 4;5 3csh__1__1.F 1 F GSH SMALLMOLECULE cofactor 10 10.9038;7.9512;26.767150000000004 S[CH][C](C(=O)[N]CC([O])[O])/N=C(/[CH][CH][C@H](C([O])[O])N)\[O] [H]S[C][C]([H])(C(=O)[N]C([H])([H])C([O])=[O])N([H])C(=[O])[C][C][C@]([H])(C([O])=[O])N([H])[H] 298.01338097600024 -3.025129999999999 3.0 6.0 0.0 20.0 False False True True 8 19 11 1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.E;1.C;1.M A;A;A 4;2;8 1.A_51_50;1.A_66_65;1.A_44_43;1.A_65_64;1.A_52_51;1.A_64_63;1.A_13_12;1.B_98_97 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.A_108_107;1.B_94_93;1.B_98_97 15.0 3.09 18.0 1.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O2,C2,N3,CA3'] ['55', '677', '1624'] ['74.31', '79.04', '18.90'] ['13.69', '14.75', '7.11'] ['31.61', '0.96', '1.04'] ['0.00', '0.74', '2.96'] ['-94.90', '83.97', '-24.43'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.07', '8.98'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,O31'] ['639', '7200', '34', '9832'] ['113.38', '124.09', '114.19', '123.30'] ['3.41', '2.27', '1.12', '2.49'] ['0.11', '0.02', '0.26', '0.01'] ['3.05', '-2.24', '-3.00', '-2.07'] ['123.77', '119.00', '110.83', '118.13'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1290182 107 3CSH__L__GSH__B 0.979 0.069 7.38 0.2 20.0 1.0 B 215.0 L 5.0 . B True 0.047;0.046;0.05;0.046;0.077;0.07;0.059;0.073;0.074;0.042;0.045;0.038;0.068;0.093;0.076;0.054;0.058;0.048;0.082;0.12;0.061;0.069;0.072;0.068;0.052;0.045;0.057;0.092;0.054;0.064;0.048;0.071;0.085;0.115;0.072 -0.889;-0.751;-1.051;-0.907;-0.724;-0.326;-0.708;-0.39;-0.569;-0.835;-1.071;-1.132;-0.63;0.523;-0.74;-0.628;-0.695;-0.708;-0.403;0.937;-0.556;-0.858;-0.265;-0.648;-0.723;-0.908;-0.636;0.114;-0.989;-0.742;-0.817;-0.551;0.135;0.708;nan 0.98;0.989;0.981;0.982;0.971;0.966;0.973;0.962;0.947;0.988;0.986;0.99;0.98;0.901;0.923;0.983;0.983;0.978;0.973;0.955;0.985;0.973;0.961;0.986;0.993;0.99;0.979;0.971;0.988;0.986;0.991;0.97;0.929;0.924;0.971 1.0;1.0;1.0;1.0;0.5333333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.88;6.29;6.24;7.53;7.32;9.04;9.96;9.01;7.15;7.53;6.21;7.26;6.38;6.22;6.26;7.61;6.52;8.07;8.24;7.25;9.39;6.14;7.0;7.94;8.71;7.32;10.06;11.0;11.22;9.97;10.5;10.88;12.03;10.63;10.7;11.51;11.89;12.73;12.59;12.46;13.09;13.87;12.06;11.74;10.69;11.6;10.43;13.89;9.96;11.37;12.6;13.46;13.44;13.32;13.87;13.6;15.4;14.72;17.68;17.94;17.66;12.19;12.16;10.89;10.83;13.01;16.31;15.44;10.48;10.29;9.7;9.41;9.58;11.56;9.2;14.67;14.66;14.65;17.15;10.23;9.78;9.23;8.78;8.78;8.48;8.9;8.85;8.43;8.87;7.01;8.26;9.87;7.67;9.54;8.98;8.81;8.23;9.19;8.59;11.66;8.34;9.51;9.84;10.05;10.42;9.97;10.86;9.59;24.12;24.06;25.34;25.6;21.88;19.2;18.1;16.46;19.03;15.98;16.29;17.84;18.04;16.88;19.64;18.64;19.37;19.38;18.35;19.06;20.35;19.64;17.18;14.59;13.62;12.06;13.6;12.83;15.26;10.06;9.85;10.53;11.35;9.89;8.12;8.83;10.23;8.56;9.03;9.18;8.54;10.63;11.62;12.09;13.26;10.76;10.62;10.48;10.84;10.65;12.81;13.39;13.38;15.8;10.73;10.11;10.95;10.97;11.63;10.56;13.65;13.13;10.54;10.49;11.32;10.07;10.23;10.77;10.28;10.87;11.99;11.36;11.8;12.01;14.53;15.66;17.75;19.46;10.57;10.19;9.25;9.91;11.34;12.37;10.97;11.67;11.55;12.38;11.96;14.92;7.36;7.37;7.35;7.29;7.74;8.13;9.09;9.37;9.16;7.44;6.7;7.57;7.93;7.03;7.31;6.46;6.72;6.61;7.37;7.1;6.94;8.49;8.29;6.02;6.88;7.0;7.63;7.07;8.25;8.68;6.78;7.08;7.5;8.65;7.03;9.43;9.05;11.8;6.18;6.21;5.39;6.37;7.41;8.01;8.02;7.68;9.65;6.76;6.9;7.25;8.84;7.29;5.83;8.15;7.3;8.74;8.12;7.83;6.81;7.8;9.03;10.23;7.08;9.4;10.07;11.65;12.27;13.55;11.3;11.42;12.48;12.67;15.51;16.89;18.28;20.77;16.17;16.65;17.58;16.9;16.36;14.73;16.72;16.46;16.06;17.65;19.49;21.21;24.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;1 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;1 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CSH_A:ASP.94-.;3CSH_A:GLY.95-.;3CSH_A:GLU.97-.;3CSH_A:ASP.98-.;3CSH_A:LYS.102-B;3CSH_B:TYR.7-.;3CSH_B:PHE.8-.;3CSH_B:VAL.10-.;3CSH_B:ARG.11-.;3CSH_B:GLY.12-.;3CSH_B:ARG.13-.;3CSH_B:CYS.14-.;3CSH_B:LEU.17-.;3CSH_B:TRP.38-.;3CSH_B:LYS.44-.;3CSH_B:CYS.47-.;3CSH_B:TYR.49-.;3CSH_B:GLY.50-.;3CSH_B:GLN.51-.;3CSH_B:LEU.52-.;3CSH_B:PRO.53-.;3CSH_B:LYS.54-.;3CSH_B:TYR.63-.;3CSH_B:GLN.64-.;3CSH_B:SER.65-.;3CSH_B:ASN.66-.;3CSH_B:THR.67-.;3CSH_B:ILE.68-.;3CSH_B:GLU.97-.;3CSH_B:ARG.100-.;3CSH_B:CYS.101-.;3CSH_B:ILE.104-.;3CSH_B:TYR.108-.;3CSH_B:GLY.205-.;3CSH_I:CL..-. 6.0 0.0 1.0 0.0 0.0 False False L . 5.0 20.0 20.0 20.0 False 9.57;10.52;9.94;9.44;10.32;10.78;7.53;6.81;6.57;5.23;4.69;5.73;5.43;5.03;3.67;6.89;7.04;7.3;8.27;6.89 9.569999694824219;10.520000457763672;9.9399995803833;9.4399995803833;10.320000648498535;10.779999732971191;7.53000020980835;6.810000419616699;6.570000171661377;5.230000019073486;4.690000057220459;5.730000019073486;5.430000305175781;5.03000020980835;3.669999837875366;6.890000343322754;7.039999961853027;7.300000190734863;8.269999504089355;6.890000343322754 9.489999771118164;9.890000343322754;9.4399995803833;9.65000057220459;8.860000133514404;10.190000534057617;10.399999618530273;10.710000038146973;10.934999942779541;11.220000267028809;12.37000036239624;13.260000228881836;12.820000171661377;12.260000228881836;11.5600004196167;14.720000267028809;15.664999961853027;15.889999866485596;17.484999656677246;15.795000076293945 False 20.0 20.0 0.0 0.1921319961547851 1.7978579998016355 1.55 0.2 0.17 3.77 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.76 1.67 4075.0 1.1655595258875064 16.394169392864722 14.06999969482422 1.55 1.55 5.7 3CSH True 0.03 False False 3CSH_GSH_L 3csh 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.55 3csh__1__1.A_1.B__1.K_1.L 3csh 1 holo 46 31 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.K;1.L B;B 4;5 3csh__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 14.209100000000001;14.8911;5.32435 S[CH][C]([C@H]([N][CH][C]([O])[O])[O])N[C](CC[C@H](C(=O)[O])N)[O] [H]S[C][C]([H])(C(=[O])[N][C][C]([O])=[O])N([H])[C](=[O])C([H])([H])C([H])([H])[C@]([H])(C([O])=O)N([H])[H] 300.0290310400003 -2.368719999999999 3.0 6.0 0.0 20.0 False False True True 8 18 13 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:False;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.N;1.I;1.K B;B;B 8;2;4 1.B_13_12;1.B_64_63;1.B_51_50;1.B_66_65;1.B_44_43;1.B_52_51;1.B_65_64;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103;1.B_108_107 15.0 3.08 18.0 1.35 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '928', '1831', '285', '285'] ['89.51', '95.67', '93.79', '93.81', '55.37', '24.07', '23.26', '139.96', '140.60'] ['30.34', '28.91', '30.24', '30.15', '10.57', '6.47', '6.99', '60.41', '59.97'] ['13.27', '0.11', '0.82', '0.05', '3.37', '2.61', '1.31', '0.45', '0.23'] ['0.00', '0.44', '2.28', '2.51', '0.27', '0.54', '0.55', '4.91', '4.56'] ['121.88', '-58.61', '-1.03', '178.49', '-125.11', '-149.80', '28.82', '179.84', '0.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.82', '9.10'] ['1.41', '1.41'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '34', '303'] ['124.09', '114.19', '112.74'] ['2.27', '1.12', '3.47'] ['0.01', '1.01', '0.45'] ['-2.64', '-3.66', '2.40'] ['118.10', '110.08', '121.08'] ['HG12', 'HG13'] ['2.03', '1.96'] ['0.57', '0.47'] ['4', '15'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1291080 135 3HJO__C__GSH 0.944 0.101 14.59 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.063;0.096;0.071;0.055;0.056;0.074;0.05;0.062;0.082;0.15;0.081;0.052;0.07;0.053;0.071;0.084;0.074;0.064;0.062;0.069;0.062;0.062;0.062;0.067;0.073;0.068;0.054;0.067;0.086;0.06;0.055;0.072;0.059;0.076;0.089;0.35 -0.915;-0.211;-0.827;-1.186;-0.823;-0.892;-1.063;-1.123;-0.444;0.334;-0.948;-1.013;-0.755;-0.877;-0.893;-0.631;-0.586;-1.195;-0.938;-0.924;-0.844;-0.873;-0.851;-1.027;-0.965;-0.985;-0.962;-1.027;-0.493;-0.939;-0.841;-0.979;-0.955;-0.81;-0.831;nan 0.982;0.964;0.974;0.985;0.986;0.969;0.99;0.986;0.961;0.894;0.965;0.985;0.974;0.99;0.971;0.969;0.97;0.982;0.979;0.976;0.985;0.984;0.99;0.984;0.974;0.98;0.978;0.983;0.97;0.986;0.988;0.98;0.978;0.968;0.97;0.778 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.4000000000000001 10.89;11.2;11.41;11.25;11.22;11.65;10.74;11.66;10.32;12.58;11.09;12.42;12.14;12.43;12.24;12.42;12.79;13.36;14.03;12.91;14.77;11.77;14.33;11.16;10.79;9.69;10.02;11.61;10.77;11.63;8.9;8.78;8.32;8.39;8.32;10.03;9.89;10.86;10.96;10.51;9.82;8.17;8.25;8.15;7.95;8.79;8.33;8.33;7.24;8.74;8.83;8.56;7.89;6.8;7.21;6.3;7.64;7.77;7.86;8.01;7.18;9.49;6.16;6.39;6.96;6.46;6.36;6.63;7.52;6.49;22.17;21.24;22.11;21.64;19.24;17.72;16.47;16.21;16.18;15.94;15.09;16.93;15.21;16.42;23.53;25.64;25.66;25.51;25.77;27.44;28.37;33.68;31.57;16.34;16.2;16.55;15.97;16.33;16.88;15.53;15.4;13.92;13.76;13.61;12.81;12.75;12.75;14.76;10.03;9.92;10.49;10.31;9.61;9.36;8.23;8.92;9.69;9.63;8.92;10.06;10.42;10.23;10.36;9.88;10.28;11.04;10.74;10.63;10.81;11.98;12.43;13.08;13.08;10.83;10.54;10.52;10.32;10.44;12.12;11.2;8.86;10.37;10.4;11.22;11.14;10.67;10.34;10.88;11.61;12.71;13.6;13.97;12.92;13.79;12.45;15.72;14.65;11.88;11.26;10.77;10.37;11.43;12.28;13.6;12.06;13.14;13.71;11.53;12.17;9.27;8.97;7.9;7.68;8.82;9.59;8.85;7.99;8.61;7.45;7.0;7.36;7.28;7.49;6.13;7.39;8.41;8.93;10.74;8.51;9.14;10.09;4.03;8.89;9.38;9.31;10.69;8.68;10.62;9.24;9.65;9.33;9.21;9.65;8.54;9.5;9.59;7.85;6.76;6.88;7.12;6.41;6.51;5.66;7.53;8.92;8.27;8.15;8.44;8.63;8.19;7.57;8.5;8.02;8.87;8.3;5.82;7.42;8.99;9.33;8.95;8.49;9.81;15.2;8.5;9.43;9.54;9.49;9.56;11.16;11.07;8.65;13.19;14.58;15.08;15.5;14.56;16.37;14.64;7.73;7.45;6.43;6.97;7.65;9.12;12.38;10.59;5.89;5.66;6.03;5.46;7.14;7.52;7.37;7.33;6.79;6.85;7.71;7.35;8.2;7.79;8.18;7.82;7.68;7.42;9.53;9.82;11.99;7.55;8.11;7.88;8.22;7.95;7.8;6.78;8.49;9.32;8.72;7.83;7.28;8.96;10.87;10.09;12.48;12.17;20.76;20.15;20.5;20.44;20.96;21.26;20.43;20.94;20.39;20.9;21.75;21.32;21.11;20.19;21.65;22.36;23.07;23.13;23.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;8;9;5;10;9;9;10;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;7;8;4;9;8;8;9;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;7;8;4;9;8;8;9;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3HJO_A:TYR.7-.;3HJO_A:PHE.8-.;3HJO_A:VAL.10-.;3HJO_A:ARG.11-.;3HJO_A:GLY.12-.;3HJO_A:ARG.13-.;3HJO_A:CYS.14-.;3HJO_A:LEU.17-.;3HJO_A:TRP.38-.;3HJO_A:GLN.39-.;3HJO_A:LYS.44-.;3HJO_A:CYS.47-.;3HJO_A:TYR.49-.;3HJO_A:GLY.50-.;3HJO_A:GLN.51-.;3HJO_A:LEU.52-.;3HJO_A:PRO.53-.;3HJO_A:LYS.54-.;3HJO_A:TYR.63-.;3HJO_A:GLN.64-.;3HJO_A:SER.65-.;3HJO_A:ASN.66-.;3HJO_A:THR.67-.;3HJO_A:ILE.68-.;3HJO_A:GLU.97-.;3HJO_A:ARG.100-.;3HJO_A:CYS.101-.;3HJO_A:ILE.104-.;3HJO_A:VAL.108-.;3HJO_B:ASP.94-.;3HJO_B:GLY.95-.;3HJO_B:GLU.97-.;3HJO_B:ASP.98-.;3HJO_B:LEU.99-.;3HJO_B:LYS.102-.;3HJO_D:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 11.66;13.41;12.1;11.96;9.12;13.76;14.96;14.66;12.09;13.65;16.81;14.57;12.36;19.0;28.25;12.71;15.42;15.22;15.13;14.94 11.660000801086426;13.40999984741211;12.100000381469727;11.960000038146973;9.120000839233398;13.760000228881836;14.960000038146973;14.660000801086426;12.09000015258789;13.65000057220459;16.809999465942383;14.569999694824219;12.360000610351562;19.0;28.25;12.710000038146973;15.420000076293945;15.220000267028809;15.130000114440918;14.9399995803833 9.140000343322754;9.715000629425049;9.705000400543213;9.120000839233398;10.005000114440918;10.4399995803833;10.704999923706055;11.140000343322754;11.769999504089355;11.979999542236328;12.75;13.84000015258789;13.360000610351562;12.424999713897705;11.749999523162842;15.025000095367432;15.110000133514404;15.130000114440918;15.025000095367432;16.074999809265137 False 20.0 20.0 0.0 0.2424385547637939 1.483088731765747 1.95 0.21 0.15 2.83 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.92 0.0 3841.0 1.0720604061600283 14.40408209690882 12.539999961853027 1.95 1.95 1.9 3HJO True 0.06 False False 3HJO_GSH_C 3hjo 2009-05-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.95 3hjo__1__1.A_1.B__1.C_1.D 3hjo 1 holo 33 17 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;1.D A;A 2;3 3hjo__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.841249999999997;8.3199;27.8534 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.O A;A 3;6 1.A_65_64;1.A_64_63;1.A_38_37;1.A_66_65;1.A_44_43;1.A_51_50;1.A_52_51;1.A_13_12;1.B_98_97 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_104_103;1.B_94_93;1.B_98_97 15.0 2.93 18.0 1.76 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117'] ['56.53', '55.98', '72.44', '75.09', '58.19', '22.44'] ['24.22', '23.31', '30.07', '30.09', '17.58', '18.57'] ['0.04', '0.13', '1.01', '1.96', '6.10', '1.54'] ['1.82', '0.74', '0.91', '0.68', '0.27', '3.42'] ['-63.25', '119.95', '167.19', '-9.62', '-134.58', '-44.96'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['8.46', '3.02', '8.11'] ['1.40', '1.56', '1.39'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,C2,N3', 'O32,C3,CA3'] ['93', '639', '639', '7200', '366', '303'] ['110.30', '122.14', '113.38', '124.09', '116.54', '112.74'] ['2.38', '3.53', '3.41', '2.27', '2.02', '3.47'] ['0.86', '0.08', '1.42', '0.00', '0.04', '0.18'] ['2.71', '-2.76', '4.44', '-2.23', '2.27', '2.48'] ['116.76', '112.40', '128.51', '119.02', '121.13', '121.35'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1291082 137 3HJO__J__GSH 0.947 0.096 13.06 1.0 20.0 1.0 B 210.0 J 2.0 . True 0.06;0.07;0.073;0.061;0.065;0.091;0.063;0.072;0.078;0.064;0.067;0.069;0.049;0.067;0.082;0.162;0.08;0.054;0.061;0.062;0.06;0.07;0.085;0.069;0.069;0.058;0.053;0.067;0.053;0.066;0.072;0.07;0.06;0.074;0.268 -0.939;-0.573;-0.965;-0.923;-1.056;-0.802;-0.915;-0.768;-0.671;-1.046;-0.627;-0.969;-1.088;-1.011;-0.444;0.52;-0.962;-0.962;-0.961;-0.716;-1.064;-0.944;-0.38;-1.122;-0.778;-1.095;-1.005;-0.79;-1.027;-1.05;-0.979;-0.954;-0.812;-0.868;nan 0.984;0.992;0.974;0.985;0.978;0.963;0.982;0.981;0.968;0.98;0.989;0.971;0.992;0.987;0.965;0.91;0.967;0.979;0.985;0.985;0.977;0.978;0.967;0.979;0.97;0.985;0.986;0.985;0.99;0.978;0.98;0.977;0.978;0.98;0.769 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 7.42;7.56;6.04;6.21;7.45;10.14;13.02;12.02;5.4;5.4;6.08;5.8;6.76;6.88;7.12;6.41;6.51;5.66;7.53;8.92;8.27;7.38;7.99;8.01;8.36;7.87;9.34;8.46;11.09;7.57;8.54;8.22;7.82;8.02;8.47;8.11;9.19;8.98;9.27;8.02;7.13;9.75;10.31;11.47;15.13;17.06;10.39;11.25;11.56;12.24;10.93;11.41;9.94;9.52;9.89;10.08;9.01;10.94;12.28;12.6;12.29;12.39;12.58;13.57;14.19;11.84;13.89;11.59;13.71;11.27;10.64;9.11;8.67;10.91;11.72;11.67;8.11;8.14;8.02;8.0;7.45;8.55;9.04;10.99;10.37;9.96;7.23;8.28;8.6;8.62;8.31;8.89;8.52;8.22;7.88;8.36;8.89;8.27;8.57;6.96;5.63;7.38;7.8;8.04;7.8;7.76;7.74;8.73;7.24;7.6;8.03;7.63;7.55;6.55;6.26;5.84;23.11;22.08;23.07;22.43;20.03;18.16;16.12;16.09;16.95;14.61;14.18;17.17;15.92;16.42;24.72;26.62;26.86;27.11;26.73;27.42;29.02;33.39;30.82;16.6;16.38;16.55;15.72;16.05;17.22;16.31;17.67;16.23;13.2;12.64;11.67;11.06;11.7;13.26;9.2;8.74;9.14;9.15;8.09;7.94;8.31;6.76;8.2;7.88;9.7;7.98;9.6;9.66;9.98;8.67;9.79;9.96;10.14;11.42;9.65;11.06;10.33;13.0;12.54;9.97;10.3;9.79;9.74;9.35;10.81;9.48;9.24;10.28;10.27;11.76;11.65;11.59;10.32;9.97;11.74;12.65;13.03;13.35;12.77;13.26;13.77;15.26;14.93;11.82;10.86;10.19;9.2;11.08;11.36;12.19;11.86;12.16;13.7;11.32;11.56;8.78;7.89;7.64;7.05;8.39;8.41;9.81;9.61;9.71;7.95;7.99;7.61;8.56;8.03;7.78;7.64;7.49;8.15;8.57;8.16;7.36;9.78;2.0;7.75;8.16;8.28;8.96;7.85;8.83;8.22;8.22;8.24;8.77;8.3;8.11;8.53;7.07;9.18;7.14;7.52;7.37;7.33;6.79;6.85;7.71;7.35;8.2;7.81;8.24;8.26;8.02;6.96;7.3;7.6;9.53;9.51;7.7;8.22;9.02;9.76;9.35;9.21;9.85;15.72;9.24;10.02;9.88;9.16;9.93;11.3;12.36;9.81;27.58;27.27;27.38;27.02;27.57;28.56;27.65;27.57;27.51;27.82;28.99;28.66;29.02;27.17;28.22;28.88;28.86;28.96;29.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;19 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;19 8;4;9;8;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3HJO_A:ASP.94-.;3HJO_A:GLY.95-.;3HJO_A:GLU.97-.;3HJO_A:ASP.98-.;3HJO_A:LEU.99-.;3HJO_A:LYS.102-.;3HJO_B:TYR.7-.;3HJO_B:PHE.8-.;3HJO_B:VAL.10-.;3HJO_B:ARG.11-.;3HJO_B:GLY.12-.;3HJO_B:ARG.13-.;3HJO_B:CYS.14-.;3HJO_B:LEU.17-.;3HJO_B:TRP.38-.;3HJO_B:GLN.39-.;3HJO_B:LYS.44-.;3HJO_B:CYS.47-.;3HJO_B:TYR.49-.;3HJO_B:GLY.50-.;3HJO_B:GLN.51-.;3HJO_B:LEU.52-.;3HJO_B:PRO.53-.;3HJO_B:LYS.54-.;3HJO_B:TYR.63-.;3HJO_B:GLN.64-.;3HJO_B:SER.65-.;3HJO_B:ASN.66-.;3HJO_B:THR.67-.;3HJO_B:ILE.68-.;3HJO_B:GLU.97-.;3HJO_B:ARG.100-.;3HJO_B:CYS.101-.;3HJO_B:ILE.104-.;3HJO_K:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 9.07;13.76;11.89;9.85;14.91;12.86;10.42;11.19;7.02;11.02;15.28;12.65;9.8;16.03;25.87;13.68;14.55;13.43;15.08;12.78 9.069999694824219;13.760000228881836;11.890000343322754;9.850000381469727;14.90999984741211;12.860000610351562;10.420000076293945;11.190000534057617;7.019999980926514;11.020000457763672;15.279999732971191;12.65000057220459;9.800000190734863;16.030000686645508;25.869998931884766;13.680000305175781;14.550000190734863;13.429999351501465;15.079999923706055;12.779999732971191 9.34000015258789;9.789999961853027;9.710000038146973;9.630000591278076;8.890000343322754;9.87000036239624;10.0;10.420000076293945;11.140000343322754;11.40999984741211;12.320000171661377;13.214999675750732;12.600000381469727;11.755000114440918;10.980000019073486;14.180000305175781;14.40000057220459;14.610000610351562;15.975000381469727;14.365000247955322 False 20.0 20.0 0.0 0.2295782566070556 1.483088731765747 1.95 0.21 0.15 2.83 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.92 0.0 3841.0 1.0720604061600283 14.40408209690882 12.539999961853027 1.95 1.95 1.9 3HJO True 0.06 False False 3HJO_GSH_J 3hjo 2009-05-22 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.95 3hjo__1__1.A_1.B__1.J_1.K 3hjo 1 holo 36 18 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.J;1.K B;B 2;3 3hjo__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 13.876050000000001;15.378149999999996;6.709300000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.K;1.P B;B 3;6 1.B_13_12;1.B_65_64;1.B_51_50;1.B_66_65;1.B_64_63;1.B_52_51;1.B_44_43;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103 15.0 2.91 18.0 1.8 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['86.81', '92.34', '83.10', '82.93', '59.69', '58.77'] ['26.78', '25.62', '29.44', '29.16', '50.12', '19.24'] ['18.08', '4.94', '0.07', '0.23', '12.08', '8.07'] ['0.00', '0.30', '3.64', '4.56', '0.00', '0.27'] ['117.08', '-63.66', '-12.00', '167.26', '-35.95', '-136.55'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['8.51', '2.68', '7.75'] ['1.40', '1.56', '1.38'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,O11', 'C2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '7200', '3342', '366', '34', '303'] ['110.30', '122.14', '124.09', '111.16', '116.54', '114.19', '112.74'] ['2.38', '3.53', '2.27', '2.72', '2.02', '1.12', '3.47'] ['4.94', '0.39', '0.03', '0.00', '0.13', '0.14', '0.12'] ['4.43', '2.21', '-2.52', '-2.02', '2.40', '-2.64', '2.72'] ['120.84', '129.94', '118.37', '105.66', '121.39', '111.23', '122.17'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1294255 144 4Z04__B__GSH 0.976 0.095 18.08 1.0 20.0 1.0 A 200.0 B 2.0 . True 0.113;0.103;0.093;0.079;0.101;0.083;0.094;0.082;0.089;0.085;0.075;0.099;0.099;0.083;0.079;0.084;0.104;0.09;0.084;0.078;0.093;0.089;0.096;0.086;0.119;0.092;0.135 0.811;0.425;0.077;-0.21;0.458;-0.254;0.031;0.011;-0.523;-0.026;-0.137;0.304;-0.137;-0.12;-0.049;0.105;0.532;0.189;0.086;-0.24;0.123;-0.065;0.241;-0.494;0.991;nan;nan 0.964;0.975;0.965;0.964;0.974;0.965;0.984;0.982;0.967;0.955;0.988;0.956;0.968;0.956;0.979;0.976;0.971;0.964;0.963;0.965;0.958;0.977;0.981;0.971;0.953;1.0;0.863 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.89;0.86 18.71;17.26;16.08;17.98;17.57;18.37;20.13;15.0;14.37;15.12;16.61;14.92;14.99;16.76;15.14;13.9;13.73;13.31;14.41;14.56;14.19;14.78;14.9;14.54;14.2;13.8;13.89;13.87;15.95;15.41;16.54;16.3;13.21;13.61;13.46;15.73;15.38;18.25;16.76;16.25;17.7;16.89;18.01;18.65;22.43;14.07;13.8;13.64;14.44;14.07;14.89;16.27;14.86;14.83;15.49;14.64;14.88;15.73;15.55;15.25;15.69;19.64;24.8;31.75;35.81;40.28;15.69;15.72;15.6;17.2;15.89;16.55;15.97;14.22;14.89;13.73;14.54;15.94;14.61;13.98;16.64;15.93;18.48;18.89;20.72;13.94;13.29;13.9;15.07;15.34;16.78;16.58;15.09;13.49;15.99;14.96;17.42;17.62;16.5;20.37;17.76;17.62;18.46;18.11;16.82;16.82;15.62;15.24;17.43;20.72;14.58;14.27;16.36;16.0;17.01;15.82;14.47;15.91;13.87;14.07;12.82;15.64;14.05;14.46;14.63;14.94;13.72;13.68;13.28;14.27;13.61;13.74;13.01;15.4;13.99;13.24;12.51;13.0;13.77;14.21;13.54;13.46;13.95;14.42;13.88;12.67;13.33;13.3;14.1;14.4;14.98;14.58;15.74;14.47;16.61;17.12;19.84;18.17;15.56;15.31;17.31;19.73;16.86;16.75;20.55;18.35;14.48;14.08;15.02;14.25;14.91;15.54;16.3;15.12;14.63;13.82;13.48;14.76;14.39;16.04;16.7;17.98;14.13;13.22;14.24;14.88;13.19;13.44;15.18;14.74;14.45;14.45;14.3;15.02;15.46;14.89;14.73;15.15;13.42;29.49;27.94;31.35;29.47;28.34;30.44;26.76;34.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;11;8;6;9;9;5;10;8;5;9;12;11;13;13;6;6;12;8;9;9;9;10;8;1;8 7;8;10;7;5;8;8;4;9;7;4;8;11;10;12;12;5;5;11;7;8;8;8;9;7;1;8 7;8;10;7;5;8;8;4;9;7;4;8;11;10;12;12;5;5;11;7;8;8;8;9;7;1;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z04_A:VAL.69-.;4Z04_A:LEU.70-.;4Z04_A:HIS.71-.;4Z04_A:VAL.72-.;4Z04_A:ALA.73-.;4Z04_A:ASP.96-.;4Z04_A:ASN.97-.;4Z04_A:GLY.98-.;4Z04_A:LYS.99-.;4Z04_A:PRO.100-.;4Z04_A:GLY.101-.;4Z04_A:LEU.102-.;4Z04_A:ARG.103-.;4Z04_A:HIS.105-.;4Z04_A:TYR.106-.;4Z04_A:TYR.110-.;4Z04_A:ALA.112-.;4Z04_A:ALA.113-.;4Z04_A:PHE.114-.;4Z04_A:VAL.115-.;4Z04_A:LEU.116-.;4Z04_A:ASN.122-.;4Z04_A:ILE.123-.;4Z04_A:GLU.124-.;4Z04_A:VAL.126-.;4Z04_C:ZN..-.;4Z04_E:MPD..-. 9.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.89;13.53;14.69;16.08;15.75;15.33;14.34;14.11;15.33;13.86;14.78;16.53;17.83;15.21;15.2;18.73;21.64;29.36;31.95;32.44 14.890000343322754;13.529999732971191;14.690000534057617;16.079999923706055;15.75;15.329999923706055;14.34000015258789;14.110000610351562;15.329999923706055;13.860000610351562;14.779999732971191;16.530000686645508;17.829999923706055;15.210000038146973;15.199999809265137;18.73000144958496;21.64000129699707;29.35999870300293;31.94999885559082;32.44000244140625 15.539999961853027;15.414999961853027;15.204999923706055;14.979999542236328;14.96999979019165;15.105000495910645;14.979999542236328;14.934999942779541;14.890000343322754;15.09000015258789;14.904999732971191;15.020000457763672;15.199999809265137;14.839999675750732;14.835000038146973;15.329999923706055;15.865000247955322;16.770000457763672;16.35999870300293;21.64000129699707 False 20.0 20.0 0.0 0.1164448261260986 0.3113596439361572 1.45 0.1611 0.1337 2.07 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.65 6.45 1118.0 1.032454405938818 25.24290306489546 21.73000144958496 1.45 1.45 2.970 4Z04 True 0.0273999999999999 False True 4Z04_GSH_B 4z04 2015-03-25 dimeric X-RAY DIFFRACTION LYASE 8.5 1.45 4z04__1__1.A_2.A__1.B_1.C_2.D 4z04 1 ion 35 16 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.B;1.C;2.D A;A;A 2;3;4 4z04__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -24.2555;-22.2202;19.77975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 13 9 1.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_106_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_106_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:hydrophobic_contacts;1.A_114_type:hydrophobic_contacts;1.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.F;1.C;2.D A;A;A 6;3;4 1.A_97_89;1.A_122_114;1.A_106_98;1.A_114_106;1.A_103_95 1.A_71_63;1.A_97_89;1.A_98_90;1.A_99_91;1.A_103_95;1.A_105_97;1.A_106_98;1.A_110_102;1.A_114_106;1.A_122_114;1.A_124_116;2.A_12_4;2.A_45_37 14.0 1.15 18.0 1.22 23.0 ['CA3,C3'] ['303'] ['1.51'] ['0.02'] ['0.00'] ['2.39'] ['1.56'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '241'] ['114.19', '113.06'] ['1.12', '3.08'] ['0.21', '0.99'] ['-2.58', '-2.16'] ['111.30', '106.41'] Some GSH -1294259 148 4Z04__B__GSH 0.976 0.095 18.08 1.0 20.0 1.0 A 200.0 B 2.0 . True 0.113;0.103;0.093;0.079;0.101;0.083;0.094;0.082;0.089;0.085;0.075;0.099;0.099;0.083;0.079;0.084;0.104;0.09;0.084;0.078;0.093;0.089;0.096;0.086;0.119;0.092;0.135 0.811;0.425;0.077;-0.21;0.458;-0.254;0.031;0.011;-0.523;-0.026;-0.137;0.304;-0.137;-0.12;-0.049;0.105;0.532;0.189;0.086;-0.24;0.123;-0.065;0.241;-0.494;0.991;nan;nan 0.964;0.975;0.965;0.964;0.974;0.965;0.984;0.982;0.967;0.955;0.988;0.956;0.968;0.956;0.979;0.976;0.971;0.964;0.963;0.965;0.958;0.977;0.981;0.971;0.953;1.0;0.863 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.89;0.86 18.71;17.26;16.08;17.98;17.57;18.37;20.13;15.0;14.37;15.12;16.61;14.92;14.99;16.76;15.14;13.9;13.73;13.31;14.41;14.56;14.19;14.78;14.9;14.54;14.2;13.8;13.89;13.87;15.95;15.41;16.54;16.3;13.21;13.61;13.46;15.73;15.38;18.25;16.76;16.25;17.7;16.89;18.01;18.65;22.43;14.07;13.8;13.64;14.44;14.07;14.89;16.27;14.86;14.83;15.49;14.64;14.88;15.73;15.55;15.25;15.69;19.64;24.8;31.75;35.81;40.28;15.69;15.72;15.6;17.2;15.89;16.55;15.97;14.22;14.89;13.73;14.54;15.94;14.61;13.98;16.64;15.93;18.48;18.89;20.72;13.94;13.29;13.9;15.07;15.34;16.78;16.58;15.09;13.49;15.99;14.96;17.42;17.62;16.5;20.37;17.76;17.62;18.46;18.11;16.82;16.82;15.62;15.24;17.43;20.72;14.58;14.27;16.36;16.0;17.01;15.82;14.47;15.91;13.87;14.07;12.82;15.64;14.05;14.46;14.63;14.94;13.72;13.68;13.28;14.27;13.61;13.74;13.01;15.4;13.99;13.24;12.51;13.0;13.77;14.21;13.54;13.46;13.95;14.42;13.88;12.67;13.33;13.3;14.1;14.4;14.98;14.58;15.74;14.47;16.61;17.12;19.84;18.17;15.56;15.31;17.31;19.73;16.86;16.75;20.55;18.35;14.48;14.08;15.02;14.25;14.91;15.54;16.3;15.12;14.63;13.82;13.48;14.76;14.39;16.04;16.7;17.98;14.13;13.22;14.24;14.88;13.19;13.44;15.18;14.74;14.45;14.45;14.3;15.02;15.46;14.89;14.73;15.15;13.42;29.49;27.94;31.35;29.47;28.34;30.44;26.76;34.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;11;8;6;9;9;5;10;8;5;9;12;11;13;13;6;6;12;8;9;9;9;10;8;1;8 7;8;10;7;5;8;8;4;9;7;4;8;11;10;12;12;5;5;11;7;8;8;8;9;7;1;8 7;8;10;7;5;8;8;4;9;7;4;8;11;10;12;12;5;5;11;7;8;8;8;9;7;1;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z04_A:VAL.69-.;4Z04_A:LEU.70-.;4Z04_A:HIS.71-.;4Z04_A:VAL.72-.;4Z04_A:ALA.73-.;4Z04_A:ASP.96-.;4Z04_A:ASN.97-.;4Z04_A:GLY.98-.;4Z04_A:LYS.99-.;4Z04_A:PRO.100-.;4Z04_A:GLY.101-.;4Z04_A:LEU.102-.;4Z04_A:ARG.103-.;4Z04_A:HIS.105-.;4Z04_A:TYR.106-.;4Z04_A:TYR.110-.;4Z04_A:ALA.112-.;4Z04_A:ALA.113-.;4Z04_A:PHE.114-.;4Z04_A:VAL.115-.;4Z04_A:LEU.116-.;4Z04_A:ASN.122-.;4Z04_A:ILE.123-.;4Z04_A:GLU.124-.;4Z04_A:VAL.126-.;4Z04_C:ZN..-.;4Z04_E:MPD..-. 9.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.89;13.53;14.69;16.08;15.75;15.33;14.34;14.11;15.33;13.86;14.78;16.53;17.83;15.21;15.2;18.73;21.64;29.36;31.95;32.44 14.890000343322754;13.529999732971191;14.690000534057617;16.079999923706055;15.75;15.329999923706055;14.34000015258789;14.110000610351562;15.329999923706055;13.860000610351562;14.779999732971191;16.530000686645508;17.829999923706055;15.210000038146973;15.199999809265137;18.73000144958496;21.64000129699707;29.35999870300293;31.94999885559082;32.44000244140625 15.539999961853027;15.414999961853027;15.204999923706055;14.979999542236328;14.96999979019165;15.105000495910645;14.979999542236328;14.934999942779541;14.890000343322754;15.09000015258789;14.904999732971191;15.020000457763672;15.199999809265137;14.839999675750732;14.835000038146973;15.329999923706055;15.865000247955322;16.770000457763672;16.35999870300293;21.64000129699707 False 20.0 20.0 0.0 0.1164448261260986 0.3113596439361572 1.45 0.1611 0.1337 2.07 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.65 6.45 1118.0 1.032454405938818 25.24290306489546 21.73000144958496 1.45 1.45 2.970 4Z04 True 0.0273999999999999 False True 4Z04_GSH_B 4z04 2015-03-25 dimeric X-RAY DIFFRACTION LYASE 8.5 1.45 4z04__1__1.A_2.A__1.D_2.B_2.C 4z04 1 ion 35 16 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.D;2.B;2.C A;A;A 4;2;3 4z04__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 5.785500000000001;-22.2202;17.60725 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 13 9 2.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_106_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;2.A_106_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;2.A_106_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_114_type:hydrophobic_contacts;2.A_114_type:hydrophobic_contacts;2.A_103_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 1.A;2.A A;A 1;1 131;131 CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3;CATH__3.10.180.10,Pfam__PF00903,UniProt__Q2YLQ3 2.F;1.D;2.C A;A;A 6;4;3 2.A_106_98;2.A_114_106;2.A_103_95;2.A_97_89;2.A_122_114 1.A_12_4;1.A_45_37;2.A_71_63;2.A_97_89;2.A_98_90;2.A_99_91;2.A_103_95;2.A_105_97;2.A_106_98;2.A_110_102;2.A_114_106;2.A_122_114;2.A_124_116 14.0 1.15 18.0 1.22 23.0 ['CA3,C3'] ['303'] ['1.51'] ['0.02'] ['0.00'] ['2.39'] ['1.56'] ['CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '241'] ['114.19', '113.06'] ['1.12', '3.08'] ['0.21', '0.99'] ['-2.58', '-2.16'] ['111.30', '106.41'] Some GSH -1303827 8 6KER__C__GSH 0.961 0.106 18.67 1.0 20.0 1.0 AA 301.0 C 2.0 . True 0.095;0.099;0.099;0.088;0.087;0.105;0.093;0.086;0.092;0.082;0.086;0.103;0.121;0.073;0.09;0.083;0.086;0.107;0.127;0.081;0.106;0.093;0.095;0.104;0.091;0.105;0.085;0.104;0.083;0.086;0.101;0.094;0.105;0.1;0.101;0.096;0.088;0.094;0.09;0.105;0.093;0.068;0.08;0.09;0.075;0.088;0.094;0.084;0.084;0.086;0.1 -0.381;-0.505;-0.181;-0.324;-0.343;-0.071;-0.598;-0.414;-0.008;-0.582;-0.475;-0.206;0.369;-0.52;-0.725;-0.707;-0.443;0.044;0.331;-0.558;-0.349;-0.293;-0.253;-0.093;-0.268;-0.01;-0.609;-0.029;-0.573;-0.414;-0.153;-0.163;-0.16;-0.273;-0.251;-0.64;-0.108;-0.258;-0.644;-0.073;-0.289;-0.737;-0.499;-0.497;-0.657;-0.541;-0.258;-0.209;-0.49;-0.706;-0.489 0.959;0.949;0.961;0.963;0.962;0.965;0.976;0.97;0.984;0.954;0.961;0.947;0.914;0.965;0.945;0.958;0.938;0.941;0.866;0.95;0.885;0.94;0.957;0.944;0.965;0.965;0.972;0.966;0.964;0.971;0.976;0.961;0.97;0.956;0.967;0.98;0.976;0.968;0.968;0.951;0.946;0.982;0.969;0.963;0.951;0.978;0.965;0.962;0.956;0.974;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B 9;12;7;8;8;8;12;7;7;8;9;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;7;7;8;9;9;9;12;7;12;12;12 8;11;6;7;7;7;11;6;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;6;7;8;8;8;11;6;11;11;11 8;11;6;7;7;7;11;6;6;7;8;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;6;6;7;8;8;8;11;6;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6KER_A:ASP.18-.;6KER_A:ARG.20-.;6KER_A:SER.21-.;6KER_A:PRO.22-.;6KER_A:PRO.23-.;6KER_A:VAL.24-.;6KER_A:ARG.25-.;6KER_A:SER.26-.;6KER_A:CYS.27-.;6KER_A:VAL.43-.;6KER_A:ASN.44-.;6KER_A:LEU.45-.;6KER_A:PHE.46-.;6KER_A:GLY.48-.;6KER_A:GLU.49-.;6KER_A:GLN.50-.;6KER_A:PHE.51-.;6KER_A:PHE.55-.;6KER_A:LEU.56-.;6KER_A:ASN.59-.;6KER_A:GLN.61-.;6KER_A:HIS.62-.;6KER_A:SER.63-.;6KER_A:VAL.64-.;6KER_A:PRO.65-.;6KER_A:THR.66-.;6KER_A:LEU.74-.;6KER_A:THR.75-.;6KER_A:ASP.76-.;6KER_A:SER.77-.;6KER_A:HIS.78-.;6KER_A:ALA.79-.;6KER_A:ILE.80-.;6KER_A:LEU.81-.;6KER_A:LEU.109-.;6KER_A:GLU.112-.;6KER_A:CYS.113-.;6KER_A:PHE.117-.;6KER_A:ARG.118-.;6KER_A:SER.121-.;6KER_A:SER.125-.;6KER_A:SER.172-.;6KER_A:THR.176-.;6KER_A:LEU.215-.;6KER_B:ASN.107-.;6KER_B:LEU.110-.;6KER_B:PHE.111-.;6KER_B:CYS.113-.;6KER_B:PHE.115-.;6KER_B:ARG.118-.;6KER_B:ARG.119-. 0.0 0.0 3.0 0.0 0.0 False True C . 2.0 20.0 20.0 0.0 False 16.90073;16.19484;15.3607;13.28014;15.47551;15.73864;16.99148;20.3877;16.71052;17.19346;16.88108;21.14485;18.01173;15.88235;18.63565;19.12574;22.38172;24.40719;26.68092;26.04566 16.90073013305664;16.194839477539062;15.360700607299805;13.280139923095703;15.475508689880371;15.738639831542969;16.991479873657227;20.387699127197266;16.710519790649414;17.19346046447754;16.881078720092773;21.14484977722168;18.011730194091797;15.882349967956543;18.635650634765625;19.12574005126953;22.381717681884766;24.407188415527344;26.680919647216797;26.0456600189209 15.010159969329834;15.360700607299805;15.27101993560791;14.800029754638672;15.510129928588867;15.510129928588867;15.882349967956543;16.345659255981445;17.028249740600586;16.15396022796631;16.989624977111816;18.709965705871582;19.12574005126953;16.81046962738037;15.686659812927246;20.649624824523926;21.11150360107422;21.078157424926758;21.078157424926758;22.60517978668213 False 20.0 20.0 0.0 0.2817389965057373 0.5757834911346436 1.84 0.2208 0.1891 0.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 0.23 3715.0 0.7620690822524394 22.07391899454451 21.07617855072021 1.84 1.838 2.12 6KER True 0.0317 False False 6KER_GSH_C 6ker 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.84 6ker__1__1.A_1.B__1.C 6ker 1 artifact 23 11 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.C AA 2 6ker__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -9.588249999999999;4.0508500000000005;-6.752299999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.E AA 3 1.A_64_53;1.A_62_51;1.A_50_39;1.A_117_106;1.A_75_64;1.A_77_66;1.A_76_65;1.A_78_67;1.B_114_103 1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.A_121_110;1.B_110_99;1.B_114_103;1.B_118_107 15.0 2.26 18.0 1.35 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['6.35', '5.51'] ['1.47', '1.45'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CA2,CB2,SG2'] ['639', '29', '34'] ['113.38', '113.84', '114.19'] ['3.41', '2.33', '1.12'] ['0.17', '2.46', '0.32'] ['2.20', '-2.81', '-2.48'] ['120.87', '107.28', '111.41'] Fail GSH -1303828 9 6KER__D__GSH 0.97 0.088 17.44 1.0 20.0 1.0 BA 301.0 D 2.0 . True 0.098;0.098;0.094;0.088;0.091;0.09;0.091;0.085;0.103;0.085;0.068;0.086;0.097;0.106;0.092;0.076;0.093;0.124;0.16;0.094;0.103;0.092;0.094;0.103;0.099;0.08;0.099;0.074;0.095;0.113;0.088;0.094;0.099;0.097;0.1;0.09;0.087;0.101;0.125;0.087;0.105;0.082;0.084;0.102;0.086;0.081;0.106;0.083;0.08;0.095;0.109 -0.276;-0.318;-0.258;-0.108;-0.327;-0.644;-0.628;-0.541;-0.443;-0.432;-0.699;-0.361;-0.249;-0.396;-0.306;-0.41;-0.338;0.264;1.274;-0.145;-0.541;-0.567;-0.258;-0.049;-0.295;-0.575;-0.458;-0.626;-0.253;0.107;-0.324;-0.225;-0.295;-0.166;-0.301;-0.342;-0.398;-0.02;0.297;-0.564;-0.161;-0.838;-0.209;-0.072;-0.706;-0.504;-0.053;-0.468;-0.522;-0.205;-0.072 0.961;0.961;0.972;0.976;0.962;0.968;0.963;0.976;0.925;0.966;0.975;0.974;0.97;0.957;0.962;0.988;0.951;0.89;0.879;0.931;0.935;0.96;0.917;0.94;0.941;0.968;0.932;0.983;0.975;0.968;0.96;0.977;0.948;0.959;0.955;0.985;0.955;0.955;0.957;0.964;0.964;0.959;0.962;0.96;0.974;0.968;0.954;0.953;0.981;0.958;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.91752;15.48699;14.22085;13.87743;16.0306;20.58408;19.93324;19.04479;11.50294;11.85771;11.75663;11.45756;13.86618;14.22148;13.44412;14.51169;11.61085;12.72258;12.80998;13.08973;12.82392;11.75445;16.11787;14.02837;13.38956;12.8811;13.34363;12.9167;13.43654;14.66093;17.51376;19.01901;25.54905;13.81438;13.75168;15.27584;12.97974;14.20909;13.48331;12.64523;16.97795;12.60802;18.61864;16.76306;12.68338;14.57102;13.98852;15.40534;11.86336;15.00046;19.82009;18.97452;19.42591;20.72021;19.06352;13.36133;15.43029;14.57516;15.68042;12.79271;16.56293;15.83553;14.55302;16.99125;15.55685;15.19311;15.28778;17.3928;15.70065;16.83341;15.93412;17.41071;17.24329;16.84636;12.61511;14.2881;21.54615;16.08089;15.61609;18.79083;20.08831;21.60041;21.68379;25.80588;21.09424;17.51215;16.23302;16.03118;15.43343;15.64156;15.98652;14.824;14.315;14.57153;13.39834;18.7415;17.31778;16.35164;16.26375;15.79931;15.46164;15.66186;16.05259;22.48603;13.66881;13.32906;14.06625;14.20549;13.1912;14.71421;16.49596;13.98505;14.83412;14.78417;14.79873;11.855;15.50226;15.04306;13.67924;18.59807;17.68594;18.53991;16.18915;13.97775;13.20084;13.25129;14.84886;14.78693;18.80682;13.6849;11.46765;15.97817;16.32687;14.06196;16.67769;14.81727;15.28598;18.61543;16.46534;15.35154;14.79507;17.45856;19.30917;19.66233;20.57985;21.63286;18.10078;19.92314;19.08982;20.58961;20.7715;24.82095;25.15513;28.59676;28.4232;30.84235;26.79123;33.83859;29.52504;31.35732;33.3715;25.22656;20.45975;20.65106;23.17426;18.97657;18.03019;20.67706;18.37016;21.07443;22.53791;27.40931;19.90679;30.2179;17.84285;21.28416;21.7602;19.73658;19.349;16.7553;21.04048;20.9807;20.32379;20.79377;21.02124;24.90774;24.37558;24.33039;24.08542;24.85052;24.11635;26.00633;25.03268;25.67181;28.60395;26.05028;22.6095;26.54351;21.38494;19.96138;18.80916;16.83724;19.94871;18.43331;16.68704;23.55019;24.58595;30.40395;25.59708;27.41097;30.28873;27.59936;19.54312;21.14768;22.36966;18.12768;18.65671;19.83381;21.3618;19.59776;19.04647;16.81609;17.84901;18.36691;19.53974;17.40046;18.08016;21.19909;22.6117;18.67278;18.72728;16.75477;16.32859;15.9184;15.00571;16.92173;17.95315;17.81533;21.61937;18.88482;13.97147;17.14094;15.25429;15.67085;16.27798;18.95124;12.65941;14.04017;17.04082;15.83132;14.16258;14.47823;15.56492;14.26081;14.53497;17.82223;16.8029;13.6329;12.54636;15.33311;13.33591;15.54097;15.59135;14.7724;15.70351;16.49874;17.11608;14.73576;14.92728;16.52146;15.91714;16.28253;18.14679;16.23731;19.79545;12.63119;14.0347;11.76967;13.11187;18.8274;18.64049;19.25197;14.00281;13.4889;13.32624;13.59023;13.26874;14.02314;13.27095;14.95945;11.19868;11.61557;13.87684;13.52288;14.66529;13.88161;13.01946;11.98507;14.94438;15.69178;13.45833;12.80126;14.9549;14.24757;14.24026;15.64328;12.97227;15.09116;14.33557;11.96151;16.76271;12.38798;12.28048;14.30484;15.11789;13.23893;14.6253;13.70493;14.38409;12.25844;14.31308;15.77565;13.84993;13.89835;11.80272;15.14418;12.89634;12.39965;11.52015;14.25208;14.21439;12.35957;15.44264;13.04971;13.86164;15.99759;17.72198;15.28667;17.08247;14.74013;16.94974;16.20742;18.50089;18.482;14.32118;16.3975;18.17277;21.3042;20.39457;24.78381;14.08782;15.70598;14.48497;14.91395;14.90746;16.78008;16.85182;15.12142;13.68255;17.32627;16.58528;13.47228;14.41892;17.77569;15.11066;14.01755;16.63412;17.44429;17.4168;16.38395;18.99149;20.55411;17.2922;17.18517;18.67531;18.10286;14.77726;22.09446;21.87182;22.6598;22.14784;22.7337;22.60965;27.51123;34.84888;33.15634;22.19154;21.52301;24.58843;23.42642;25.03403;28.141;15.31398;13.59397;15.05904;17.57049;14.61176;16.78409;16.15827;15.5781;14.96069;16.96316;16.93025;15.14141;15.12417;21.31569;18.69065;22.14333;21.26456;17.24729;20.90217;21.40745;21.99321 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;. 9;9;12;7;12;12;12;9;12;7;8;8;8;12;7;7;8;9;12;5;10;10;12;12;9;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;7;9;7;7;8;9 8;8;11;6;11;11;11;8;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;6;7;8 8;8;11;6;11;11;11;8;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;6;8;6;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6KER_A:ASN.107-.;6KER_A:LEU.110-.;6KER_A:PHE.111-.;6KER_A:CYS.113-.;6KER_A:PHE.115-.;6KER_A:ARG.118-.;6KER_A:ARG.119-.;6KER_B:ASP.18-.;6KER_B:ARG.20-.;6KER_B:SER.21-.;6KER_B:PRO.22-.;6KER_B:PRO.23-.;6KER_B:VAL.24-.;6KER_B:ARG.25-.;6KER_B:SER.26-.;6KER_B:CYS.27-.;6KER_B:VAL.43-.;6KER_B:LEU.45-.;6KER_B:PHE.46-.;6KER_B:GLY.48-.;6KER_B:GLU.49-.;6KER_B:GLN.50-.;6KER_B:PHE.51-.;6KER_B:PHE.55-.;6KER_B:LEU.56-.;6KER_B:ASN.59-.;6KER_B:GLN.61-.;6KER_B:HIS.62-.;6KER_B:SER.63-.;6KER_B:VAL.64-.;6KER_B:PRO.65-.;6KER_B:THR.66-.;6KER_B:LEU.74-.;6KER_B:THR.75-.;6KER_B:ASP.76-.;6KER_B:SER.77-.;6KER_B:HIS.78-.;6KER_B:ALA.79-.;6KER_B:ILE.80-.;6KER_B:LEU.81-.;6KER_B:LEU.109-.;6KER_B:GLU.112-.;6KER_B:CYS.113-.;6KER_B:PHE.117-.;6KER_B:ARG.118-.;6KER_B:SER.121-.;6KER_B:MET.124-.;6KER_B:SER.125-.;6KER_B:SER.172-.;6KER_B:THR.176-.;6KER_B:LEU.215-. 0.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 16.3446;15.7355;13.2528;13.3111;15.52902;15.51952;16.01559;18.12058;17.96604;16.29964;16.45062;17.61785;16.50311;15.71935;20.00712;19.33972;17.58202;22.87726;19.93989;24.68973 16.344600677490234;15.735499382019043;13.252799987792969;13.311100959777832;15.529020309448242;15.519519805908203;16.015588760375977;18.120580673217773;17.966039657592773;16.29964256286621;16.450618743896484;17.617849349975586;16.503108978271484;15.71934986114502;20.007118225097656;19.339719772338867;17.582019805908203;22.87725830078125;19.939889907836914;24.68973159790039 15.529020309448242;15.643280982971191;15.519519805908203;15.490580081939697;15.106290817260742;16.010379791259766;16.008849143981934;16.263750076293945;16.503108978271484;16.263750076293945;16.503108978271484;17.090880393981934;16.884044647216797;16.27798080444336;16.211085319519043;17.884238243103027;18.806049346923828;18.525975227355957;19.287519454956055;18.618640899658203 False 20.0 20.0 0.0 0.2806065082550049 0.5757834911346436 1.84 0.2208 0.1891 0.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 0.23 3715.0 0.7620690822524394 22.07391899454451 21.07617855072021 1.84 1.838 2.12 6KER True 0.0317 False True 6KER_GSH_D 6ker 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.84 6ker__1__1.A_1.B__1.D 6ker 1 artifact 23 9 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.D BA 2 6ker__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -21.2428;-5.27795;-20.401500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 9 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.F BA 3 1.B_117_106;1.B_76_65;1.B_62_51;1.B_77_66;1.B_78_67;1.B_50_39;1.B_64_53;1.A_114_103 1.A_110_99;1.A_114_103;1.A_118_107;1.B_20_9;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106;1.B_121_110 15.0 2.29 18.0 1.5 23.0 ['O12,C1,CA1,N1'] ['677'] ['120.03'] ['50.03'] ['0.25'] ['4.87'] ['-23.82'] ['CG1,CD1', 'CD1,N2', 'C2,N3'] ['2693', '1901', '1637'] ['1.51', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['2.04', '6.36', '5.69'] ['1.55', '1.47', '1.46'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '114.19', '112.74'] ['2.33', '1.12', '3.47'] ['1.25', '1.11', '0.05'] ['-2.29', '-3.75', '2.05'] ['108.49', '109.98', '119.86'] Pass GSH -1307733 68 4IKH__B__GSH 0.918 0.156 34.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.082;0.071;0.148;0.113;0.108;0.171;0.186;0.121;0.132;0.244;0.112;0.141;0.184;0.167;0.092;0.105;0.111;0.113;0.131;0.091;0.176;0.125;0.131;0.102;0.175;0.19;0.163;0.253;0.192;0.223;0.311;0.18;0.265;0.179;0.254;0.169;0.065;0.088;0.17 -0.755;-0.874;0.393;-0.091;-0.213;0.925;0.905;0.096;0.167;1.125;-0.236;0.349;1.316;0.355;-0.758;nan;-0.192;-0.156;0.032;-0.603;0.193;-0.064;0.224;-0.262;1.13;0.459;0.699;2.322;1.411;1.945;2.491;nan;2.524;1.074;2.378;1.254;-1.016;-0.628;nan 0.938;0.97;0.958;0.976;0.976;0.971;0.964;0.982;0.967;0.955;0.966;0.945;0.964;0.877;0.976;0.984;0.93;0.972;0.966;0.967;0.957;0.97;0.967;0.949;0.962;0.965;0.976;0.962;0.967;0.97;0.952;0.989;0.983;0.969;0.943;0.934;0.977;0.962;0.856 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 60.64;57.43;53.72;49.57;48.75;51.34;51.18;48.87;51.31;46.46;52.32;56.35;54.04;50.87;57.33;60.92;47.35;44.77;62.12;58.23;56.07;50.61;61.53;60.5;58.03;56.31;60.73;63.12;61.0;65.51;63.82;64.7;61.71;51.73;44.69;38.51;43.65;47.96;51.95;43.76;32.65;37.5;36.74;39.8;40.22;40.43;38.05;32.4;33.36;30.01;31.8;29.47;27.13;34.04;29.23;32.41;35.99;40.07;41.06;37.14;43.61;44.27;46.92;46.8;46.12;46.52;39.95;35.32;40.17;41.01;34.48;30.25;28.85;29.21;31.54;41.51;37.53;38.59;43.08;37.38;40.23;27.84;59.61;48.58;54.87;62.34;45.47;38.59;46.1;61.17;61.77;65.14;63.01;55.85;51.63;51.54;49.57;53.87;46.72;51.1;79.23;75.37;69.12;64.66;76.83;82.68;89.92;93.06;90.47;59.63;55.32;53.68;46.68;50.64;48.68;54.92;60.13;56.5;55.59;54.18;57.32;57.17;55.22;56.72;74.91;77.32;50.6;49.45;46.49;46.41;47.4;47.73;48.31;46.22;44.54;45.75;43.66;41.38;39.57;37.18;37.83;39.89;38.93;30.65;28.27;34.68;38.12;34.31;37.44;38.63;26.77;36.6;38.46;37.65;40.93;43.13;49.08;51.28;44.59;37.1;36.03;35.31;34.13;32.15;32.18;38.07;39.92;45.51;33.79;37.36;37.3;36.33;41.31;32.76;37.09;37.22;37.83;33.58;36.36;31.89;36.65;35.39;41.12;38.76;35.52;41.18;47.99;32.92;34.3;34.44;32.98;33.83;31.95;33.17;39.44;26.9;37.69;34.86;32.98;31.84;34.74;28.66;28.04;32.31;27.92;34.33;30.06;31.68;33.55;32.15;33.34;34.97;28.65;29.52;32.71;27.72;34.2;33.16;34.63;30.25;25.15;27.58;24.86;30.54;31.73;40.63;40.73;36.55;40.04;34.33;36.44;29.36;24.52;26.88;24.17;23.86;27.89;26.59;26.58;26.32;31.58;30.15;25.69;35.03;24.49;25.2;41.76;21.62;27.35;20.73;31.76;27.94;26.89;30.27;25.98;26.76;28.5;32.69;30.72;36.49;27.84;25.24;23.21;36.15;30.47;37.53;37.15;32.42;35.43;31.94;36.95;35.54;36.35;41.38;37.55;40.21;38.32;36.25;37.63;34.68;39.34;39.87;44.74;47.47;39.99;46.96;42.06;43.72;38.15;38.3;39.69;42.26;37.24;42.18;40.26;42.45;37.83;91.92;88.17;89.55;87.79;90.41;81.59;74.32;64.75;62.21;57.28;51.62;49.37;51.43;54.26;62.48;52.62;51.97;41.82;41.06;45.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;8;12;10;10;9;12;7;9;9;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13;20 12;6;8;7;7;7;8;4;7;9;7;7;11;9;9;8;11;6;8;8;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;20 12;6;8;7;7;7;8;4;7;9;7;7;11;9;9;8;11;6;8;8;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IKH_A:TYR.26-.;4IKH_A:SER.27-.;4IKH_A:LEU.28-.;4IKH_A:PRO.29-.;4IKH_A:THR.30-.;4IKH_A:PRO.31-.;4IKH_A:ASN.32-.;4IKH_A:GLY.33-.;4IKH_A:VAL.34-.;4IKH_A:LYS.35-.;4IKH_A:VAL.36-.;4IKH_A:VAL.52-.;4IKH_A:PHE.54-.;4IKH_A:GLN.57-.;4IKH_A:GLN.59-.;4IKH_A:MSE.60-.;4IKH_A:PHE.64-.;4IKH_A:SER.68-.;4IKH_A:ASN.70-.;4IKH_A:ASN.71-.;4IKH_A:LYS.72-.;4IKH_A:ILE.73-.;4IKH_A:PRO.74-.;4IKH_A:ALA.75-.;4IKH_A:PHE.90-.;4IKH_A:GLU.91-.;4IKH_A:SER.92-.;4IKH_A:GLY.93-.;4IKH_A:ALA.94-.;4IKH_A:ILE.95-.;4IKH_A:GLN.124-.;4IKH_A:MSE.125-.;4IKH_A:GLY.126-.;4IKH_A:GLY.129-.;4IKH_A:PRO.130-.;4IKH_A:TRP.191-.;4IKH_A:ASN.194-.;4IKH_A:TYR.199-.;4IKH_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 21.39;27.61;32.21;27.98;31.34;33.17;30.6;27.52;31.6;30.29;33.01;34.73;35.21;35.54;41.39;36.35;46.48;47.87;48.91;46.11 21.389999389648438;27.610000610351562;32.209999084472656;27.979999542236328;31.34000015258789;33.16999816894531;30.600000381469727;27.520000457763672;31.600000381469727;30.290000915527344;33.0099983215332;34.72999954223633;35.209999084472656;35.540000915527344;41.38999938964844;36.349998474121094;46.480003356933594;47.869998931884766;48.90999984741211;46.1099967956543 32.14999771118164;33.16999816894531;33.08999824523926;32.30999755859375;33.454999923706055;33.54999923706055;34.80000114440918;36.17999839782715;36.349998474121094;37.09499931335449;38.21999931335449;41.60499954223633;42.2599983215332;38.5099983215332;37.82999801635742;45.6299991607666;46.70000076293945;46.480003356933594;45.80999755859375;51.099998474121094 False 20.0 20.0 0.0 0.1956324577331543 0.4469280242919922 2.1 0.23 0.21 1.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 5.43 1923.0 0.8119887227218345 49.726237514142525 46.56999969482422 2.1 2.1 1.000 4IKH True 0.02 False True 4IKH_GSH_B 4ikh 2012-12-26 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.1 4ikh__1__1.A_2.A__1.B_1.D 4ikh 1 artifact 48 19 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.B;1.D A;A 2;2 4ikh__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 2.5897499999999996;39.88145000000001;13.40155 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 15 1.A_73_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrophobic_contacts;1.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_35_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.D;2.E;1.E A;A;A 2;4;4 1.A_59_52;1.A_32_25;1.A_92_85;1.A_35_28;1.A_91_84;1.A_73_66;1.A_72_65 1.A_30_23;1.A_31_24;1.A_32_25;1.A_33_26;1.A_35_28;1.A_54_47;1.A_59_52;1.A_60_53;1.A_70_63;1.A_71_64;1.A_72_65;1.A_73_66;1.A_74_67;1.A_90_83;1.A_91_84;1.A_92_85;1.A_93_86;1.A_124_117;1.A_125_118;1.A_191_184;2.A_122_115;2.A_123_116;2.A_126_119;2.A_127_120;2.A_161_154 15.0 2.55 12.0 1.61 15.0 ['C3,CA3,N3,C2'] ['348'] ['39.79'] ['15.81'] ['4.84'] ['3.16'] ['138.53'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-2.03', '5.78', '-2.54', '5.44'] ['1.42', '1.46', '1.50', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'CA3,N3,C2'] ['29', '471', '3342', '366', '302'] ['113.84', '115.83', '111.16', '116.54', '122.34'] ['2.33', '1.73', '2.72', '2.02', '1.44'] ['1.61', '0.21', '0.00', '0.65', '0.04'] ['-2.45', '2.16', '-2.07', '2.66', '-2.06'] ['108.12', '119.58', '105.52', '121.91', '119.38'] Pass GSH -1307734 69 4IKH__D__GSH 0.856 0.17 64.53 1.0 20.0 1.0 A 303.0 D 2.0 . True 0.148;0.113;0.108;0.171;0.186;0.121;0.244;0.184;0.092;0.105;0.091;0.176;0.125;0.131;0.19;0.163;0.311;0.18;0.265;0.207;0.279;0.179;0.254;0.125;0.138;0.115;0.127;0.092;0.076;0.112;0.089;0.119;0.169;0.065;0.117;0.088;0.156 0.393;-0.091;-0.213;0.925;0.905;0.096;1.125;1.316;-0.758;nan;-0.603;0.193;-0.064;0.224;0.459;0.699;2.491;nan;2.524;1.546;3.092;1.074;2.378;nan;0.366;-0.005;-0.239;-0.639;-0.663;-0.171;-0.647;0.054;1.254;-1.016;-0.068;-0.628;nan 0.958;0.976;0.976;0.971;0.964;0.982;0.955;0.964;0.976;0.984;0.967;0.957;0.97;0.967;0.965;0.976;0.952;0.989;0.983;0.978;0.969;0.969;0.943;0.987;0.973;0.989;0.928;0.973;0.967;0.957;0.961;0.975;0.934;0.977;0.971;0.962;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 62.12;58.23;56.07;50.61;61.53;60.5;58.03;56.31;60.73;63.12;61.0;65.51;63.82;64.7;61.71;51.73;44.69;38.51;43.65;47.96;51.95;43.76;32.65;37.5;36.74;39.8;40.22;40.43;38.05;32.4;33.36;30.01;31.8;29.47;27.13;34.04;29.23;32.41;35.99;40.07;41.06;39.95;35.32;40.17;41.01;34.48;30.25;28.85;29.21;31.54;61.17;61.77;65.14;63.01;55.85;51.63;51.54;49.57;53.87;46.72;51.1;59.63;55.32;53.68;46.68;50.64;48.68;54.92;60.13;56.5;55.59;54.18;57.32;57.17;55.22;56.72;74.91;77.32;36.6;38.46;37.65;40.93;43.13;49.08;51.28;44.59;37.1;36.03;35.31;34.13;32.15;32.18;38.07;39.92;45.51;33.79;37.36;37.3;36.33;41.31;32.76;37.09;37.22;37.83;33.58;36.36;31.89;36.65;35.39;41.12;31.84;34.74;28.66;28.04;32.31;27.92;34.33;30.06;31.68;33.55;32.15;33.34;34.97;28.65;29.52;29.36;24.52;26.88;24.17;23.86;27.89;26.59;26.58;26.32;31.58;30.15;25.69;35.03;24.49;25.2;41.76;21.62;27.35;20.73;31.76;27.94;30.34;25.69;26.2;24.63;29.98;30.49;30.54;30.69;27.24;34.41;30.25;38.39;26.89;30.27;25.98;26.76;28.5;32.69;30.72;36.49;27.84;25.24;23.21;29.23;28.88;29.41;36.16;31.59;37.79;43.56;28.87;36.35;29.75;25.99;31.69;29.93;31.96;30.55;35.3;29.39;35.79;35.61;29.58;27.52;32.32;36.58;29.44;31.26;34.66;35.63;29.7;29.62;29.69;30.87;25.37;33.1;30.27;30.3;33.63;32.05;34.36;30.53;29.1;33.32;41.35;43.53;37.59;36.02;41.04;44.17;38.06;36.38;39.98;38.98;42.4;41.99;40.2;57.35;59.62;57.05;52.17;64.2;66.09;68.28;66.86;69.46;65.33;68.18;55.8;53.07;54.21;56.13;52.0;36.15;30.47;37.53;37.15;32.42;35.43;31.94;36.95;35.54;36.35;41.38;37.55;40.21;38.32;36.25;37.63;34.68;39.34;39.87;44.74;47.47;39.99;51.15;50.51;48.35;48.43;53.18;55.6;57.09;59.25;55.69;58.09;58.83;46.96;42.06;43.72;38.15;38.3;39.69;42.26;37.24;42.18;40.26;42.45;37.83;21.39;27.61;32.21;27.98;31.34;33.17;30.6;27.52;31.6;30.29;33.01;34.73;35.21;35.54;41.39;36.35;46.48;47.87;48.91;46.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;8;8;9;5;10;12;10;9;9;10;9;8;10;7;10;9;5;5;9;5;8;9;12;5;10;8;5;12;12;6;15;9;12;13;20 8;7;7;7;8;4;9;11;9;8;8;9;8;7;9;6;9;8;4;4;8;4;7;8;11;4;9;7;4;11;11;5;14;8;11;12;20 8;7;7;7;8;4;9;11;9;8;8;9;8;7;9;6;9;8;4;4;8;4;7;8;11;4;9;7;4;11;11;5;14;8;11;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IKH_A:LEU.28-.;4IKH_A:PRO.29-.;4IKH_A:THR.30-.;4IKH_A:PRO.31-.;4IKH_A:ASN.32-.;4IKH_A:GLY.33-.;4IKH_A:LYS.35-.;4IKH_A:PHE.54-.;4IKH_A:GLN.59-.;4IKH_A:MSE.60-.;4IKH_A:ASN.71-.;4IKH_A:LYS.72-.;4IKH_A:ILE.73-.;4IKH_A:PRO.74-.;4IKH_A:GLU.91-.;4IKH_A:SER.92-.;4IKH_A:GLN.124-.;4IKH_A:MSE.125-.;4IKH_A:GLY.126-.;4IKH_A:GLY.127-.;4IKH_A:ILE.128-.;4IKH_A:GLY.129-.;4IKH_A:PRO.130-.;4IKH_A:MSE.131-.;4IKH_A:PHE.132-.;4IKH_A:GLY.133-.;4IKH_A:GLN.134-.;4IKH_A:VAL.135-.;4IKH_A:GLY.136-.;4IKH_A:PHE.137-.;4IKH_A:PHE.141-.;4IKH_A:ALA.142-.;4IKH_A:TRP.191-.;4IKH_A:ASN.194-.;4IKH_A:PHE.198-.;4IKH_A:TYR.199-.;4IKH_B:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 91.92;88.17;89.55;87.79;90.41;81.59;74.32;64.75;62.21;57.28;51.62;49.37;51.43;54.26;62.48;52.62;51.97;41.82;41.06;45.97 91.91999816894531;88.16999816894531;89.55000305175781;87.78999328613281;90.41000366210938;81.58999633789062;74.31999969482422;64.75;62.209999084472656;57.28000259399414;51.619998931884766;49.369998931884766;51.43000030517578;54.26000213623047;62.480003356933594;52.619998931884766;51.970001220703125;41.81999969482422;41.060001373291016;45.970001220703125 51.52499961853027;48.90999984741211;46.295000076293945;49.13999938964844;42.400001525878906;48.38999938964844;47.295000076293945;44.78499984741211;41.38999938964844;40.43000030517578;38.05999946594238;35.540000915527344;36.02000045776367;38.31999969482422;41.81999969482422;34.8799991607666;32.31999969482422;30.869998931884766;31.799999237060547;30.34000015258789 False 20.0 20.0 0.0 0.184826374053955 0.4469280242919922 2.1 0.23 0.21 1.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 5.43 1923.0 0.8119887227218345 49.726237514142525 46.56999969482422 2.1 2.1 1.000 4IKH True 0.02 False True 4IKH_GSH_D 4ikh 2012-12-26 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.1 4ikh__1__1.A_2.A__1.B_1.D 4ikh 1 artifact 48 19 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.B;1.D A;A 2;2 4ikh__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -2.3482499999999997;39.16415;11.993749999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 23 4 2.A_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_154_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_32_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.B;2.E;1.E A;A;A 2;4;4 2.A_126_119;2.A_154_147;1.A_32_25;1.A_72_65 1.A_30_23;1.A_31_24;1.A_32_25;1.A_35_28;1.A_54_47;1.A_72_65;1.A_124_117;1.A_125_118;1.A_128_121;1.A_129_122;1.A_130_123;1.A_131_124;1.A_132_125;1.A_133_126;1.A_134_127;1.A_137_130;1.A_141_134;1.A_191_184;1.A_194_187;1.A_199_192;2.A_126_119;2.A_154_147;2.A_158_151 15.0 2.77 12.0 2.05 15.0 ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.01', '0.01', '0.01'] ['-2.28', '6.21', '-2.84', '5.89'] ['1.42', '1.47', '1.50', '1.46'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '2669', '471', '366', '1637', '34', '302'] ['113.04', '122.02', '115.83', '116.54', '122.99', '114.19', '122.34'] ['2.23', '1.83', '1.73', '2.02', '2.15', '1.12', '1.44'] ['0.48', '0.01', '0.66', '0.89', '0.01', '0.01', '0.11'] ['-3.59', '-2.18', '3.38', '2.78', '-2.38', '-2.77', '-2.55'] ['105.01', '118.03', '121.69', '122.14', '117.88', '111.08', '118.66'] Pass GSH -1307735 70 4IKH__B__GSH 0.918 0.156 34.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.082;0.071;0.148;0.113;0.108;0.171;0.186;0.121;0.132;0.244;0.112;0.141;0.184;0.167;0.092;0.105;0.111;0.113;0.131;0.091;0.176;0.125;0.131;0.102;0.175;0.19;0.163;0.253;0.192;0.223;0.311;0.18;0.265;0.179;0.254;0.169;0.065;0.088;0.17 -0.755;-0.874;0.393;-0.091;-0.213;0.925;0.905;0.096;0.167;1.125;-0.236;0.349;1.316;0.355;-0.758;nan;-0.192;-0.156;0.032;-0.603;0.193;-0.064;0.224;-0.262;1.13;0.459;0.699;2.322;1.411;1.945;2.491;nan;2.524;1.074;2.378;1.254;-1.016;-0.628;nan 0.938;0.97;0.958;0.976;0.976;0.971;0.964;0.982;0.967;0.955;0.966;0.945;0.964;0.877;0.976;0.984;0.93;0.972;0.966;0.967;0.957;0.97;0.967;0.949;0.962;0.965;0.976;0.962;0.967;0.97;0.952;0.989;0.983;0.969;0.943;0.934;0.977;0.962;0.856 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 60.64;57.43;53.72;49.57;48.75;51.34;51.18;48.87;51.31;46.46;52.32;56.35;54.04;50.87;57.33;60.92;47.35;44.77;62.12;58.23;56.07;50.61;61.53;60.5;58.03;56.31;60.73;63.12;61.0;65.51;63.82;64.7;61.71;51.73;44.69;38.51;43.65;47.96;51.95;43.76;32.65;37.5;36.74;39.8;40.22;40.43;38.05;32.4;33.36;30.01;31.8;29.47;27.13;34.04;29.23;32.41;35.99;40.07;41.06;37.14;43.61;44.27;46.92;46.8;46.12;46.52;39.95;35.32;40.17;41.01;34.48;30.25;28.85;29.21;31.54;41.51;37.53;38.59;43.08;37.38;40.23;27.84;59.61;48.58;54.87;62.34;45.47;38.59;46.1;61.17;61.77;65.14;63.01;55.85;51.63;51.54;49.57;53.87;46.72;51.1;79.23;75.37;69.12;64.66;76.83;82.68;89.92;93.06;90.47;59.63;55.32;53.68;46.68;50.64;48.68;54.92;60.13;56.5;55.59;54.18;57.32;57.17;55.22;56.72;74.91;77.32;50.6;49.45;46.49;46.41;47.4;47.73;48.31;46.22;44.54;45.75;43.66;41.38;39.57;37.18;37.83;39.89;38.93;30.65;28.27;34.68;38.12;34.31;37.44;38.63;26.77;36.6;38.46;37.65;40.93;43.13;49.08;51.28;44.59;37.1;36.03;35.31;34.13;32.15;32.18;38.07;39.92;45.51;33.79;37.36;37.3;36.33;41.31;32.76;37.09;37.22;37.83;33.58;36.36;31.89;36.65;35.39;41.12;38.76;35.52;41.18;47.99;32.92;34.3;34.44;32.98;33.83;31.95;33.17;39.44;26.9;37.69;34.86;32.98;31.84;34.74;28.66;28.04;32.31;27.92;34.33;30.06;31.68;33.55;32.15;33.34;34.97;28.65;29.52;32.71;27.72;34.2;33.16;34.63;30.25;25.15;27.58;24.86;30.54;31.73;40.63;40.73;36.55;40.04;34.33;36.44;29.36;24.52;26.88;24.17;23.86;27.89;26.59;26.58;26.32;31.58;30.15;25.69;35.03;24.49;25.2;41.76;21.62;27.35;20.73;31.76;27.94;26.89;30.27;25.98;26.76;28.5;32.69;30.72;36.49;27.84;25.24;23.21;36.15;30.47;37.53;37.15;32.42;35.43;31.94;36.95;35.54;36.35;41.38;37.55;40.21;38.32;36.25;37.63;34.68;39.34;39.87;44.74;47.47;39.99;46.96;42.06;43.72;38.15;38.3;39.69;42.26;37.24;42.18;40.26;42.45;37.83;91.92;88.17;89.55;87.79;90.41;81.59;74.32;64.75;62.21;57.28;51.62;49.37;51.43;54.26;62.48;52.62;51.97;41.82;41.06;45.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;8;12;10;10;9;12;7;9;9;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13;20 12;6;8;7;7;7;8;4;7;9;7;7;11;9;9;8;11;6;8;8;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;20 12;6;8;7;7;7;8;4;7;9;7;7;11;9;9;8;11;6;8;8;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IKH_A:TYR.26-.;4IKH_A:SER.27-.;4IKH_A:LEU.28-.;4IKH_A:PRO.29-.;4IKH_A:THR.30-.;4IKH_A:PRO.31-.;4IKH_A:ASN.32-.;4IKH_A:GLY.33-.;4IKH_A:VAL.34-.;4IKH_A:LYS.35-.;4IKH_A:VAL.36-.;4IKH_A:VAL.52-.;4IKH_A:PHE.54-.;4IKH_A:GLN.57-.;4IKH_A:GLN.59-.;4IKH_A:MSE.60-.;4IKH_A:PHE.64-.;4IKH_A:SER.68-.;4IKH_A:ASN.70-.;4IKH_A:ASN.71-.;4IKH_A:LYS.72-.;4IKH_A:ILE.73-.;4IKH_A:PRO.74-.;4IKH_A:ALA.75-.;4IKH_A:PHE.90-.;4IKH_A:GLU.91-.;4IKH_A:SER.92-.;4IKH_A:GLY.93-.;4IKH_A:ALA.94-.;4IKH_A:ILE.95-.;4IKH_A:GLN.124-.;4IKH_A:MSE.125-.;4IKH_A:GLY.126-.;4IKH_A:GLY.129-.;4IKH_A:PRO.130-.;4IKH_A:TRP.191-.;4IKH_A:ASN.194-.;4IKH_A:TYR.199-.;4IKH_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 21.39;27.61;32.21;27.98;31.34;33.17;30.6;27.52;31.6;30.29;33.01;34.73;35.21;35.54;41.39;36.35;46.48;47.87;48.91;46.11 21.389999389648438;27.610000610351562;32.209999084472656;27.979999542236328;31.34000015258789;33.16999816894531;30.600000381469727;27.520000457763672;31.600000381469727;30.290000915527344;33.0099983215332;34.72999954223633;35.209999084472656;35.540000915527344;41.38999938964844;36.349998474121094;46.480003356933594;47.869998931884766;48.90999984741211;46.1099967956543 32.14999771118164;33.16999816894531;33.08999824523926;32.30999755859375;33.454999923706055;33.54999923706055;34.80000114440918;36.17999839782715;36.349998474121094;37.09499931335449;38.21999931335449;41.60499954223633;42.2599983215332;38.5099983215332;37.82999801635742;45.6299991607666;46.70000076293945;46.480003356933594;45.80999755859375;51.099998474121094 False 20.0 20.0 0.0 0.1956324577331543 0.4469280242919922 2.1 0.23 0.21 1.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 5.43 1923.0 0.8119887227218345 49.726237514142525 46.56999969482422 2.1 2.1 1.000 4IKH True 0.02 False True 4IKH_GSH_B 4ikh 2012-12-26 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.1 4ikh__1__1.A_2.A__2.B_2.D 4ikh 1 artifact 48 19 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 2.B;2.D A;A 2;2 4ikh__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -8.261300000000002;58.6761;13.237449999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 15 2.A_73_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_32_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_72_type:hydrophobic_contacts;2.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_72_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_72_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_35_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 2.E;1.E;2.D A;A;A 4;4;2 2.A_72_65;2.A_32_25;2.A_59_52;2.A_73_66;2.A_35_28;2.A_92_85;2.A_91_84 1.A_122_115;1.A_123_116;1.A_126_119;1.A_127_120;1.A_161_154;2.A_30_23;2.A_31_24;2.A_32_25;2.A_33_26;2.A_35_28;2.A_54_47;2.A_59_52;2.A_60_53;2.A_70_63;2.A_71_64;2.A_72_65;2.A_73_66;2.A_74_67;2.A_90_83;2.A_91_84;2.A_92_85;2.A_93_86;2.A_124_117;2.A_125_118;2.A_191_184 15.0 2.55 12.0 1.61 15.0 ['C3,CA3,N3,C2'] ['348'] ['39.79'] ['15.81'] ['4.84'] ['3.16'] ['138.53'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-2.03', '5.78', '-2.54', '5.44'] ['1.42', '1.46', '1.50', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'CA3,N3,C2'] ['29', '471', '3342', '366', '302'] ['113.84', '115.83', '111.16', '116.54', '122.34'] ['2.33', '1.73', '2.72', '2.02', '1.44'] ['1.61', '0.21', '0.00', '0.65', '0.04'] ['-2.45', '2.16', '-2.07', '2.66', '-2.06'] ['108.12', '119.58', '105.52', '121.91', '119.38'] Pass GSH -1307736 71 4IKH__D__GSH 0.856 0.17 64.53 1.0 20.0 1.0 A 303.0 D 2.0 . True 0.148;0.113;0.108;0.171;0.186;0.121;0.244;0.184;0.092;0.105;0.091;0.176;0.125;0.131;0.19;0.163;0.311;0.18;0.265;0.207;0.279;0.179;0.254;0.125;0.138;0.115;0.127;0.092;0.076;0.112;0.089;0.119;0.169;0.065;0.117;0.088;0.156 0.393;-0.091;-0.213;0.925;0.905;0.096;1.125;1.316;-0.758;nan;-0.603;0.193;-0.064;0.224;0.459;0.699;2.491;nan;2.524;1.546;3.092;1.074;2.378;nan;0.366;-0.005;-0.239;-0.639;-0.663;-0.171;-0.647;0.054;1.254;-1.016;-0.068;-0.628;nan 0.958;0.976;0.976;0.971;0.964;0.982;0.955;0.964;0.976;0.984;0.967;0.957;0.97;0.967;0.965;0.976;0.952;0.989;0.983;0.978;0.969;0.969;0.943;0.987;0.973;0.989;0.928;0.973;0.967;0.957;0.961;0.975;0.934;0.977;0.971;0.962;0.918 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 62.12;58.23;56.07;50.61;61.53;60.5;58.03;56.31;60.73;63.12;61.0;65.51;63.82;64.7;61.71;51.73;44.69;38.51;43.65;47.96;51.95;43.76;32.65;37.5;36.74;39.8;40.22;40.43;38.05;32.4;33.36;30.01;31.8;29.47;27.13;34.04;29.23;32.41;35.99;40.07;41.06;39.95;35.32;40.17;41.01;34.48;30.25;28.85;29.21;31.54;61.17;61.77;65.14;63.01;55.85;51.63;51.54;49.57;53.87;46.72;51.1;59.63;55.32;53.68;46.68;50.64;48.68;54.92;60.13;56.5;55.59;54.18;57.32;57.17;55.22;56.72;74.91;77.32;36.6;38.46;37.65;40.93;43.13;49.08;51.28;44.59;37.1;36.03;35.31;34.13;32.15;32.18;38.07;39.92;45.51;33.79;37.36;37.3;36.33;41.31;32.76;37.09;37.22;37.83;33.58;36.36;31.89;36.65;35.39;41.12;31.84;34.74;28.66;28.04;32.31;27.92;34.33;30.06;31.68;33.55;32.15;33.34;34.97;28.65;29.52;29.36;24.52;26.88;24.17;23.86;27.89;26.59;26.58;26.32;31.58;30.15;25.69;35.03;24.49;25.2;41.76;21.62;27.35;20.73;31.76;27.94;30.34;25.69;26.2;24.63;29.98;30.49;30.54;30.69;27.24;34.41;30.25;38.39;26.89;30.27;25.98;26.76;28.5;32.69;30.72;36.49;27.84;25.24;23.21;29.23;28.88;29.41;36.16;31.59;37.79;43.56;28.87;36.35;29.75;25.99;31.69;29.93;31.96;30.55;35.3;29.39;35.79;35.61;29.58;27.52;32.32;36.58;29.44;31.26;34.66;35.63;29.7;29.62;29.69;30.87;25.37;33.1;30.27;30.3;33.63;32.05;34.36;30.53;29.1;33.32;41.35;43.53;37.59;36.02;41.04;44.17;38.06;36.38;39.98;38.98;42.4;41.99;40.2;57.35;59.62;57.05;52.17;64.2;66.09;68.28;66.86;69.46;65.33;68.18;55.8;53.07;54.21;56.13;52.0;36.15;30.47;37.53;37.15;32.42;35.43;31.94;36.95;35.54;36.35;41.38;37.55;40.21;38.32;36.25;37.63;34.68;39.34;39.87;44.74;47.47;39.99;51.15;50.51;48.35;48.43;53.18;55.6;57.09;59.25;55.69;58.09;58.83;46.96;42.06;43.72;38.15;38.3;39.69;42.26;37.24;42.18;40.26;42.45;37.83;21.39;27.61;32.21;27.98;31.34;33.17;30.6;27.52;31.6;30.29;33.01;34.73;35.21;35.54;41.39;36.35;46.48;47.87;48.91;46.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;8;8;9;5;10;12;10;9;9;10;9;8;10;7;10;9;5;5;9;5;8;9;12;5;10;8;5;12;12;6;15;9;12;13;20 8;7;7;7;8;4;9;11;9;8;8;9;8;7;9;6;9;8;4;4;8;4;7;8;11;4;9;7;4;11;11;5;14;8;11;12;20 8;7;7;7;8;4;9;11;9;8;8;9;8;7;9;6;9;8;4;4;8;4;7;8;11;4;9;7;4;11;11;5;14;8;11;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;P;L;L;L;P;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IKH_A:LEU.28-.;4IKH_A:PRO.29-.;4IKH_A:THR.30-.;4IKH_A:PRO.31-.;4IKH_A:ASN.32-.;4IKH_A:GLY.33-.;4IKH_A:LYS.35-.;4IKH_A:PHE.54-.;4IKH_A:GLN.59-.;4IKH_A:MSE.60-.;4IKH_A:ASN.71-.;4IKH_A:LYS.72-.;4IKH_A:ILE.73-.;4IKH_A:PRO.74-.;4IKH_A:GLU.91-.;4IKH_A:SER.92-.;4IKH_A:GLN.124-.;4IKH_A:MSE.125-.;4IKH_A:GLY.126-.;4IKH_A:GLY.127-.;4IKH_A:ILE.128-.;4IKH_A:GLY.129-.;4IKH_A:PRO.130-.;4IKH_A:MSE.131-.;4IKH_A:PHE.132-.;4IKH_A:GLY.133-.;4IKH_A:GLN.134-.;4IKH_A:VAL.135-.;4IKH_A:GLY.136-.;4IKH_A:PHE.137-.;4IKH_A:PHE.141-.;4IKH_A:ALA.142-.;4IKH_A:TRP.191-.;4IKH_A:ASN.194-.;4IKH_A:PHE.198-.;4IKH_A:TYR.199-.;4IKH_B:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 91.92;88.17;89.55;87.79;90.41;81.59;74.32;64.75;62.21;57.28;51.62;49.37;51.43;54.26;62.48;52.62;51.97;41.82;41.06;45.97 91.91999816894531;88.16999816894531;89.55000305175781;87.78999328613281;90.41000366210938;81.58999633789062;74.31999969482422;64.75;62.209999084472656;57.28000259399414;51.619998931884766;49.369998931884766;51.43000030517578;54.26000213623047;62.480003356933594;52.619998931884766;51.970001220703125;41.81999969482422;41.060001373291016;45.970001220703125 51.52499961853027;48.90999984741211;46.295000076293945;49.13999938964844;42.400001525878906;48.38999938964844;47.295000076293945;44.78499984741211;41.38999938964844;40.43000030517578;38.05999946594238;35.540000915527344;36.02000045776367;38.31999969482422;41.81999969482422;34.8799991607666;32.31999969482422;30.869998931884766;31.799999237060547;30.34000015258789 False 20.0 20.0 0.0 0.184826374053955 0.4469280242919922 2.1 0.23 0.21 1.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 5.43 1923.0 0.8119887227218345 49.726237514142525 46.56999969482422 2.1 2.1 1.000 4IKH True 0.02 False True 4IKH_GSH_D 4ikh 2012-12-26 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.1 4ikh__1__1.A_2.A__2.B_2.D 4ikh 1 artifact 48 19 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 2.B;2.D A;A 2;2 4ikh__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 -11.35155;54.7583;14.645249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 23 4 1.A_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_154_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_32_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 1.A;2.A A;A 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4KED9 2.B;2.E;1.E A;A;A 2;4;4 2.A_72_65;2.A_32_25;1.A_126_119;1.A_154_147 1.A_126_119;1.A_154_147;1.A_158_151;2.A_30_23;2.A_31_24;2.A_32_25;2.A_35_28;2.A_54_47;2.A_72_65;2.A_124_117;2.A_125_118;2.A_128_121;2.A_129_122;2.A_130_123;2.A_131_124;2.A_132_125;2.A_133_126;2.A_134_127;2.A_137_130;2.A_141_134;2.A_191_184;2.A_194_187;2.A_199_192 15.0 2.77 12.0 2.05 15.0 ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.01', '0.01', '0.01'] ['-2.28', '6.21', '-2.84', '5.89'] ['1.42', '1.47', '1.50', '1.46'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '2669', '471', '366', '1637', '34', '302'] ['113.04', '122.02', '115.83', '116.54', '122.99', '114.19', '122.34'] ['2.23', '1.83', '1.73', '2.02', '2.15', '1.12', '1.44'] ['0.48', '0.01', '0.66', '0.89', '0.01', '0.01', '0.11'] ['-3.59', '-2.18', '3.38', '2.78', '-2.38', '-2.77', '-2.55'] ['105.01', '118.03', '121.69', '122.14', '117.88', '111.08', '118.66'] Pass GSH -1308410 438 2FLS__B__GSH 0.921 0.129 28.94 0.75 20.0 1.0 A 125.0 B 2.0 . True 0.101;0.081;0.139;0.08;0.12;0.129;0.062;0.18;0.086;0.107;0.069;0.087;0.098;0.106;0.09;0.094;0.076;0.101;0.107;0.095;0.079;0.077;0.094;0.077;0.085;0.11 -0.361;-1.108;0.289;-0.581;-0.036;0.239;-0.993;1.055;-0.559;-0.433;-0.967;-0.832;-0.791;-0.612;-0.545;-0.599;-0.739;-0.685;-0.432;-0.342;-0.612;-0.727;-0.471;-0.845;-0.638;-0.236 0.977;0.979;0.937;0.972;0.951;0.969;0.981;0.924;0.973;0.957;0.966;0.968;0.957;0.948;0.985;0.979;0.975;0.977;0.988;0.986;0.978;0.989;0.99;0.969;0.981;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.94;25.81;26.49;26.63;27.61;32.69;28.18;24.93;25.22;25.12;22.26;23.62;28.02;31.68;27.66;35.24;41.35;36.6;42.08;41.88;49.52;36.11;33.06;30.32;31.1;31.93;32.61;31.86;30.11;28.15;28.39;34.75;37.87;26.45;27.7;25.73;30.68;26.62;28.71;38.8;39.12;45.05;41.94;43.46;48.54;28.23;25.03;24.84;28.64;28.53;32.65;28.61;32.23;31.61;29.64;36.74;52.0;63.38;55.9;29.8;27.78;24.24;25.94;26.67;24.29;23.11;24.33;24.18;25.67;30.12;31.16;27.3;24.73;24.08;20.67;21.34;24.54;26.93;26.54;28.47;24.85;28.43;27.01;22.02;32.6;35.98;34.61;27.06;28.1;28.18;27.65;25.61;25.66;27.03;34.83;30.68;33.48;32.91;34.85;29.48;37.21;40.4;47.32;24.95;30.2;38.56;28.7;32.86;23.25;27.22;32.23;35.35;29.15;26.22;25.14;23.74;25.72;23.95;31.86;23.32;28.53;27.5;23.62;22.55;29.69;27.48;29.73;24.57;25.13;25.11;24.74;25.42;26.49;30.45;26.87;28.85;29.34;27.9;28.31;24.28;24.91;22.64;24.38;24.42;18.98;25.56;24.61;25.04;21.89;25.57;22.53;25.45;24.79;26.06;25.13;25.43;24.48;23.94;24.04;25.53;26.36;23.67;23.41;28.15;35.6;37.66;23.67;25.65;23.35;25.08;29.21;25.65;33.23;47.1;25.19;27.11;25.7;24.34;28.88;28.9;22.96;25.64;27.73;22.44;21.61;32.98;31.61;44.36;41.78;42.84;31.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;7;7;7;13;7;9;6;9;9;10;10;12;8;8;8;12;9;5;5;6;8;9;8;11 6;9;6;6;6;12;6;8;5;8;8;9;6;11;7;7;7;11;8;4;4;5;7;8;7;10 6;9;6;6;6;12;6;8;5;8;8;9;6;11;7;7;7;11;8;4;4;5;7;8;7;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2FLS_A:SER.41-.;2FLS_A:LYS.42-.;2FLS_A:SER.44-.;2FLS_A:CYS.45-.;2FLS_A:SER.46-.;2FLS_A:TYR.47-.;2FLS_A:CYS.48-.;2FLS_A:MET.50-.;2FLS_A:ALA.51-.;2FLS_A:LEU.67-.;2FLS_A:ASP.68-.;2FLS_A:GLN.77-.;2FLS_A:GLU.86-.;2FLS_A:ARG.87-.;2FLS_A:THR.88-.;2FLS_A:VAL.89-.;2FLS_A:PRO.90-.;2FLS_A:ARG.91-.;2FLS_A:ILE.92-.;2FLS_A:GLY.100-.;2FLS_A:GLY.101-.;2FLS_A:ALA.102-.;2FLS_A:THR.103-.;2FLS_A:ASP.104-.;2FLS_A:THR.105-.;2FLS_A:HIS.106-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 30.42;27.43;25.24;21.93;22.49;26.31;20.55;25.23;22.29;26.21;31.78;27.31;23.27;28.82;35.54;35.81;37.45;37.9;36.51;36.24 30.420000076293945;27.43000030517578;25.240001678466797;21.93000030517578;22.489999771118164;26.309999465942383;20.549999237060547;25.23000144958496;22.290000915527344;26.21000099182129;31.780000686645508;27.309999465942383;23.270000457763672;28.81999969482422;35.540000915527344;35.80999755859375;37.45000076293945;37.900001525878906;36.5099983215332;36.2400016784668 26.334999084472656;27.125000953674316;26.6200008392334;26.6200008392334;26.645000457763672;27.454999923706055;27.925000190734863;28.71000099182129;28.984999656677246;28.71000099182129;28.765000343322754;29.479999542236328;28.81999969482422;28.70500087738037;28.984999656677246;29.84000015258789;29.479999542236328;30.68000030517578;29.479999542236328;30.200000762939453 True 20.0 20.0 0.0 0.1069283485412597 0.112011432647705 2.05 0.2309 0.1905 3.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.11 0.0 859.0 1.5862299907665465 29.96306892982581 28.100000381469727 2.05 2.05 2.5 2FLS True 0.0403999999999999 False False 2FLS_GSH_B 2fls 2006-01-06 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 3.5 2.05 2fls__1__1.A__1.B 2fls 1 artifact 16 12 1.A A 1 132 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18,UniProt__Q9NS18-1,UniProt__Q9NS18-2 1.A A 1 132 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18,UniProt__Q9NS18-1,UniProt__Q9NS18-2 1.B A 2 2fls__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -22.215349999999997;4.8231;6.514 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 16 12 1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_89_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_102_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_103_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_47_type:hydrophobic_contacts;1.A_101_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_104_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_87_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_90_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 132 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18,UniProt__Q9NS18-1,UniProt__Q9NS18-2 1.A A 1 132 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q9NS18,UniProt__Q9NS18-1,UniProt__Q9NS18-2 1.C A 3 1.A_87_64;1.A_47_24;1.A_102_79;1.A_42_19;1.A_103_80;1.A_90_67;1.A_89_66;1.A_104_81;1.A_77_54;1.A_101_78 1.A_42_19;1.A_44_21;1.A_45_22;1.A_46_23;1.A_47_24;1.A_77_54;1.A_87_64;1.A_88_65;1.A_89_66;1.A_90_67;1.A_91_68;1.A_100_77;1.A_101_78;1.A_102_79;1.A_103_80;1.A_104_81 15.0 0.91 18.0 1.03 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['60.72'] ['25.02'] ['3.81'] ['0.54'] ['143.10'] ['CB2,CA2,N2', 'CB2,CA2,C2'] ['34', '85'] ['111.28', '109.76'] ['1.43', '2.06'] ['0.77', '0.55'] ['-2.22', '-2.11'] ['108.12', '105.41'] ['HSG', 'SG2', 'CB2'] ['1.01', '2.83', '2.27'] ['0.99', '0.49', '0.44'] ['0', '4', '5'] Fail GSH -1309464 177 3D0Z__B__GSH 0.927 0.118 35.32 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.13;0.154;0.128;0.13;0.13;0.149;0.266;0.161;0.279;0.346;0.467;0.182;0.159;0.161;0.236;0.14;0.166;0.259;0.156;0.134;0.135;0.169;0.197;0.203;0.098;0.247;0.13;0.138;0.247 -0.401;0.105;-0.634;-0.225;-0.618;-0.183;1.775;0.236;1.268;1.828;5.173;0.399;0.172;0.015;1.111;-0.125;0.232;1.737;-0.272;-0.256;-0.304;0.329;0.52;0.882;-0.815;1.656;-0.626;-0.107;0.966 0.966;0.953;0.962;0.978;0.961;0.965;0.868;0.917;0.786;0.828;0.758;0.894;0.947;0.875;0.904;0.974;0.947;0.84;0.927;0.948;0.946;0.95;0.968;0.896;0.981;0.848;0.965;0.93;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.62;23.34;20.22;20.93;21.11;18.32;14.8;12.33;10.56;14.33;17.71;21.46;19.42;23.08;26.72;22.42;24.25;24.65;28.03;24.86;24.39;22.68;22.89;24.65;25.88;25.7;19.52;20.34;25.96;20.55;21.31;21.77;25.4;23.91;26.09;19.49;19.74;23.29;15.84;20.98;20.83;21.16;20.42;22.22;17.59;20.08;17.97;19.46;18.59;11.9;27.03;18.96;31.64;62.67;63.24;65.91;65.88;48.28;48.22;50.29;43.51;40.46;30.95;32.85;25.39;21.48;25.01;24.38;19.66;20.17;30.16;53.89;59.46;61.81;65.06;62.32;61.66;68.39;77.74;78.21;71.14;76.67;64.87;68.53;73.73;75.39;65.48;62.4;58.72;50.03;42.67;77.08;81.05;82.18;82.11;84.52;88.57;88.21;88.52;88.61;89.77;89.42;44.68;39.13;37.45;36.73;32.98;40.29;41.29;38.12;40.12;39.94;40.64;40.27;39.74;41.94;48.39;43.84;44.95;39.54;39.67;37.97;38.59;45.74;37.16;36.76;40.69;30.39;32.8;27.59;24.22;28.53;33.1;37.42;39.98;44.84;15.96;19.15;21.2;20.02;19.86;10.63;16.73;25.5;29.75;28.9;28.08;26.99;22.09;19.72;23.32;26.05;22.66;25.1;18.8;30.36;31.64;34.44;38.28;35.0;46.28;33.07;27.1;22.09;17.82;26.45;25.19;12.85;20.05;15.88;10.0;17.94;23.73;23.68;27.48;18.82;29.7;24.31;24.72;24.44;22.93;26.37;36.41;31.67;40.34;20.72;16.79;22.64;22.79;16.39;17.29;16.63;16.65;15.24;15.96;18.55;20.06;19.45;26.4;27.66;29.41;25.3;32.28;38.57;37.47;38.87;34.82;34.71;38.18;39.53;27.08;33.41;35.46;40.7;34.64;43.38;36.28;37.93;40.23;43.37;39.27;43.17;42.17;48.51;50.53;50.94;50.85;44.78;24.19;25.28;26.15;21.14;32.2;31.01;24.38;24.29;26.43;27.23;24.51;33.47;27.6;38.76;44.18;38.16;39.13;46.25;58.12;62.6;63.38;65.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;10;5;10 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3D0Z_A:TYR.7-.;3D0Z_A:TRP.8-.;3D0Z_A:ILE.10-.;3D0Z_A:GLY.12-.;3D0Z_A:LEU.13-.;3D0Z_A:VAL.14-.;3D0Z_A:GLY.38-.;3D0Z_A:TRP.41-.;3D0Z_A:ARG.42-.;3D0Z_A:LYS.45-.;3D0Z_A:PHE.46-.;3D0Z_A:PHE.52-.;3D0Z_A:PRO.53-.;3D0Z_A:ASN.54-.;3D0Z_A:LEU.55-.;3D0Z_A:PRO.56-.;3D0Z_A:TYR.57-.;3D0Z_A:THR.66-.;3D0Z_A:GLN.67-.;3D0Z_A:SER.68-.;3D0Z_A:MET.69-.;3D0Z_A:ALA.70-.;3D0Z_A:ILE.71-.;3D0Z_A:TYR.104-.;3D0Z_A:SER.107-.;3D0Z_A:TYR.111-.;3D0Z_A:GLN.204-.;3D0Z_A:GLY.205-.;3D0Z_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 26.01;33.3;33.0;20.64;35.86;25.89;30.59;38.12;37.99;37.68;34.22;38.65;31.2;41.02;50.39;38.13;33.69;37.56;36.05;46.39 26.010000228881836;33.29999923706055;33.0;20.64000129699707;35.86000061035156;25.889999389648438;30.59000015258789;38.119998931884766;37.9900016784668;37.68000030517578;34.220001220703125;38.64999771118164;31.200000762939453;41.02000045776367;50.38999938964844;38.12999725341797;33.689998626708984;37.560001373291016;36.04999923706055;46.38999938964844 27.100000381469727;27.53499984741211;26.44999885559082;26.010000228881836;24.95500087738037;30.045000076293945;30.045000076293945;30.489999771118164;32.0;27.59000015258789;30.389999389648438;30.389999389648438;30.489999771118164;26.5600004196167;26.43000030517578;33.04999923706055;36.76000213623047;38.59000015258789;40.57500076293945;37.970001220703125 False 20.0 20.0 0.0 0.1525263786315918 0.1604199409484863 2.5 0.3110 0.239 36.0 3.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 3.74 1889.0 3.1458058700527984 38.21492332677604 36.18000030517578 2.5 2.5 6.92 3D0Z True 0.072 False False 3D0Z_GSH_B 3d0z 2008-05-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.5 3d0z__1__1.A_2.A__1.B 3d0z 1 artifact 20 12 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.B A 2 3d0z__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 23.926449999999996;33.85960000000001;8.93775 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 12 1.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.C A 3 1.A_67_66;1.A_69_68;1.A_42_41;1.A_13_12;1.A_8_7;1.A_68_67;1.A_54_53;1.A_45_44;1.A_55_54;2.A_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_104_103;1.A_111_110;2.A_97_96;2.A_98_97;2.A_101_100 15.0 3.41 18.0 2.54 23.0 ['O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1624', '285', '285'] ['58.82', '139.57', '140.27'] ['4.59', '60.41', '59.97'] ['1.83', '0.05', '0.10'] ['0.12', '4.91', '4.56'] ['64.71', '179.45', '0.55'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.16', '-6.23', '10.13', '6.26'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '3515', '366', '1637', '655'] ['113.84', '113.04', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '2.10', '2.02', '2.15', '2.48'] ['1.12', '0.14', '0.00', '0.31', '0.58', '5.04'] ['3.23', '3.86', '-4.23', '-2.53', '-6.05', '-6.02'] ['121.38', '121.65', '111.55', '111.44', '110.00', '106.47'] ['O12'] ['1.98'] ['0.65'] ['16'] Fail GSH -1309465 178 3D0Z__B__GSH 0.927 0.118 35.32 1.0 20.0 1.0 A 215.0 B 2.0 . True 0.13;0.154;0.128;0.13;0.13;0.149;0.266;0.161;0.279;0.346;0.467;0.182;0.159;0.161;0.236;0.14;0.166;0.259;0.156;0.134;0.135;0.169;0.197;0.203;0.098;0.247;0.13;0.138;0.247 -0.401;0.105;-0.634;-0.225;-0.618;-0.183;1.775;0.236;1.268;1.828;5.173;0.399;0.172;0.015;1.111;-0.125;0.232;1.737;-0.272;-0.256;-0.304;0.329;0.52;0.882;-0.815;1.656;-0.626;-0.107;0.966 0.966;0.953;0.962;0.978;0.961;0.965;0.868;0.917;0.786;0.828;0.758;0.894;0.947;0.875;0.904;0.974;0.947;0.84;0.927;0.948;0.946;0.95;0.968;0.896;0.981;0.848;0.965;0.93;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.62;23.34;20.22;20.93;21.11;18.32;14.8;12.33;10.56;14.33;17.71;21.46;19.42;23.08;26.72;22.42;24.25;24.65;28.03;24.86;24.39;22.68;22.89;24.65;25.88;25.7;19.52;20.34;25.96;20.55;21.31;21.77;25.4;23.91;26.09;19.49;19.74;23.29;15.84;20.98;20.83;21.16;20.42;22.22;17.59;20.08;17.97;19.46;18.59;11.9;27.03;18.96;31.64;62.67;63.24;65.91;65.88;48.28;48.22;50.29;43.51;40.46;30.95;32.85;25.39;21.48;25.01;24.38;19.66;20.17;30.16;53.89;59.46;61.81;65.06;62.32;61.66;68.39;77.74;78.21;71.14;76.67;64.87;68.53;73.73;75.39;65.48;62.4;58.72;50.03;42.67;77.08;81.05;82.18;82.11;84.52;88.57;88.21;88.52;88.61;89.77;89.42;44.68;39.13;37.45;36.73;32.98;40.29;41.29;38.12;40.12;39.94;40.64;40.27;39.74;41.94;48.39;43.84;44.95;39.54;39.67;37.97;38.59;45.74;37.16;36.76;40.69;30.39;32.8;27.59;24.22;28.53;33.1;37.42;39.98;44.84;15.96;19.15;21.2;20.02;19.86;10.63;16.73;25.5;29.75;28.9;28.08;26.99;22.09;19.72;23.32;26.05;22.66;25.1;18.8;30.36;31.64;34.44;38.28;35.0;46.28;33.07;27.1;22.09;17.82;26.45;25.19;12.85;20.05;15.88;10.0;17.94;23.73;23.68;27.48;18.82;29.7;24.31;24.72;24.44;22.93;26.37;36.41;31.67;40.34;20.72;16.79;22.64;22.79;16.39;17.29;16.63;16.65;15.24;15.96;18.55;20.06;19.45;26.4;27.66;29.41;25.3;32.28;38.57;37.47;38.87;34.82;34.71;38.18;39.53;27.08;33.41;35.46;40.7;34.64;43.38;36.28;37.93;40.23;43.37;39.27;43.17;42.17;48.51;50.53;50.94;50.85;44.78;24.19;25.28;26.15;21.14;32.2;31.01;24.38;24.29;26.43;27.23;24.51;33.47;27.6;38.76;44.18;38.16;39.13;46.25;58.12;62.6;63.38;65.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;13;7;13;10;5;10 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;12;6;12;9;4;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3D0Z_A:TYR.7-.;3D0Z_A:TRP.8-.;3D0Z_A:ILE.10-.;3D0Z_A:GLY.12-.;3D0Z_A:LEU.13-.;3D0Z_A:VAL.14-.;3D0Z_A:GLY.38-.;3D0Z_A:TRP.41-.;3D0Z_A:ARG.42-.;3D0Z_A:LYS.45-.;3D0Z_A:PHE.46-.;3D0Z_A:PHE.52-.;3D0Z_A:PRO.53-.;3D0Z_A:ASN.54-.;3D0Z_A:LEU.55-.;3D0Z_A:PRO.56-.;3D0Z_A:TYR.57-.;3D0Z_A:THR.66-.;3D0Z_A:GLN.67-.;3D0Z_A:SER.68-.;3D0Z_A:MET.69-.;3D0Z_A:ALA.70-.;3D0Z_A:ILE.71-.;3D0Z_A:TYR.104-.;3D0Z_A:SER.107-.;3D0Z_A:TYR.111-.;3D0Z_A:GLN.204-.;3D0Z_A:GLY.205-.;3D0Z_A:GLN.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 26.01;33.3;33.0;20.64;35.86;25.89;30.59;38.12;37.99;37.68;34.22;38.65;31.2;41.02;50.39;38.13;33.69;37.56;36.05;46.39 26.010000228881836;33.29999923706055;33.0;20.64000129699707;35.86000061035156;25.889999389648438;30.59000015258789;38.119998931884766;37.9900016784668;37.68000030517578;34.220001220703125;38.64999771118164;31.200000762939453;41.02000045776367;50.38999938964844;38.12999725341797;33.689998626708984;37.560001373291016;36.04999923706055;46.38999938964844 27.100000381469727;27.53499984741211;26.44999885559082;26.010000228881836;24.95500087738037;30.045000076293945;30.045000076293945;30.489999771118164;32.0;27.59000015258789;30.389999389648438;30.389999389648438;30.489999771118164;26.5600004196167;26.43000030517578;33.04999923706055;36.76000213623047;38.59000015258789;40.57500076293945;37.970001220703125 False 20.0 20.0 0.0 0.1525263786315918 0.1604199409484863 2.5 0.3110 0.239 36.0 3.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.97 3.74 1889.0 3.1458058700527984 38.21492332677604 36.18000030517578 2.5 2.5 6.92 3D0Z True 0.072 False False 3D0Z_GSH_B 3d0z 2008-05-02 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.5 3d0z__1__1.A_2.A__2.B 3d0z 1 artifact 20 12 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.B A 2 3d0z__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 33.85960000000001;23.926449999999996;-8.93775 SC[C@@H]([C@@H](NCC(=O)O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 12 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_8_type:hydrogen_bonds__donortype:O3__acceptortype:N2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_13_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037552,SCOP2B__8044378,Pfam__PF02798,Pfam__PF14497,UniProt__P08515 2.C A 3 2.A_68_67;2.A_67_66;2.A_8_7;2.A_55_54;2.A_42_41;2.A_13_12;2.A_45_44;2.A_69_68;2.A_54_53;1.A_101_100 1.A_97_96;1.A_98_97;1.A_101_100;2.A_7_6;2.A_8_7;2.A_10_9;2.A_13_12;2.A_41_40;2.A_42_41;2.A_45_44;2.A_53_52;2.A_54_53;2.A_55_54;2.A_56_55;2.A_66_65;2.A_67_66;2.A_68_67;2.A_69_68;2.A_104_103;2.A_111_110 15.0 3.41 18.0 2.54 23.0 ['O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1624', '285', '285'] ['58.82', '139.57', '140.27'] ['4.59', '60.41', '59.97'] ['1.83', '0.05', '0.10'] ['0.12', '4.91', '4.56'] ['64.71', '179.45', '0.55'] ['CB1,CG1', 'CG1,CD1', 'O2,C2', 'C2,N3'] ['3419', '2693', '10000', '1637'] ['1.52', '1.51', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.01'] ['-4.16', '-6.23', '10.13', '6.26'] ['1.39', '1.39', '1.43', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '3515', '366', '1637', '655'] ['113.84', '113.04', '120.45', '116.54', '122.99', '121.37'] ['2.33', '2.23', '2.10', '2.02', '2.15', '2.48'] ['1.12', '0.14', '0.00', '0.31', '0.58', '5.04'] ['3.23', '3.86', '-4.23', '-2.53', '-6.05', '-6.02'] ['121.38', '121.65', '111.55', '111.44', '110.00', '106.47'] ['O12'] ['1.98'] ['0.65'] ['16'] Fail GSH -1309963 191 3Q19__C__GSH 0.784 0.189 39.55 0.71 20.0 1.0 A 240.0 C 2.0 . True 0.111;0.133;0.157;0.102;0.078;0.084;0.099;0.122;0.111;0.088;0.127;0.115;0.132;0.11;0.115;0.081;0.187;0.088;0.133;0.1;0.083;0.105;0.107;0.146;0.102;0.098;0.111;0.129;0.095;0.094;0.157;0.083;0.095;0.136 0.034;0.481;1.204;0.244;-0.511;-0.433;-0.181;0.216;-0.319;-0.342;0.331;-0.257;-0.205;0.163;0.278;-0.504;1.9;-0.252;0.409;-0.274;-0.418;-0.071;0.094;0.066;-0.127;-0.227;-0.023;0.55;-0.385;-0.212;0.159;-0.419;-0.567;-0.075 0.968;0.927;0.94;0.965;0.96;0.971;0.97;0.98;0.968;0.965;0.934;0.962;0.903;0.959;0.974;0.942;0.92;0.959;0.938;0.976;0.96;0.962;0.953;0.939;0.976;0.982;0.966;0.965;0.979;0.965;0.881;0.967;0.962;0.89 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.79;29.48;31.43;31.79;29.28;29.53;33.01;35.48;35.81;34.58;36.59;40.67;47.4;46.13;37.04;36.72;35.0;35.23;38.55;41.39;44.01;43.14;46.86;45.11;46.87;33.18;31.88;29.28;27.81;31.83;34.72;27.75;26.37;25.31;24.59;26.03;27.01;28.82;25.7;25.37;24.85;24.1;25.96;27.58;29.16;27.65;30.48;29.27;29.63;32.6;25.88;26.18;24.95;24.8;27.18;31.14;24.04;23.68;22.46;23.02;23.66;24.59;26.31;25.65;26.19;26.18;22.23;21.83;21.5;20.62;22.31;22.64;22.75;22.34;22.53;23.14;22.16;21.64;21.93;22.39;22.42;22.16;23.63;23.27;43.11;43.46;45.44;45.92;42.24;41.42;40.35;41.54;46.9;48.94;50.33;52.25;50.38;47.52;45.88;46.28;47.71;44.71;44.82;46.13;46.13;47.63;39.26;37.71;37.69;36.26;37.37;35.4;33.75;33.7;31.64;32.75;30.9;29.16;39.59;40.21;39.78;39.84;42.32;44.13;47.51;44.8;48.36;45.88;48.22;50.08;35.29;35.29;36.79;37.1;34.63;35.2;36.57;35.12;35.49;35.77;39.16;39.99;38.64;38.84;40.12;42.69;45.98;43.63;47.59;45.07;47.09;37.44;36.84;35.36;35.75;33.78;32.49;30.44;29.34;32.23;34.8;36.48;36.76;37.94;38.44;29.01;27.85;26.78;27.22;28.31;29.84;29.0;31.41;25.52;24.89;24.0;23.14;24.46;24.69;24.93;23.65;23.28;23.08;23.85;23.67;22.57;24.85;23.82;24.22;24.8;26.13;24.81;25.65;27.52;27.74;29.05;28.37;30.64;33.67;25.13;25.53;24.29;23.74;26.83;30.48;33.48;36.86;39.36;22.8;22.2;21.27;22.49;22.09;21.38;21.33;21.22;20.78;19.64;21.42;22.7;23.53;20.94;20.95;21.08;20.71;21.86;20.94;21.92;21.09;20.48;20.62;20.52;19.77;20.74;25.62;25.33;26.15;25.08;25.06;25.24;24.82;27.24;28.93;29.59;30.79;31.67;29.38;28.58;28.56;33.64;35.46;36.98;38.11;35.56;38.68;40.91;44.18;45.5;23.18;23.69;23.79;24.43;23.46;24.47;24.75;22.34;24.49;22.71;20.73;23.48;20.81;22.01;26.94;28.37;29.26;30.67;27.84;29.1;29.22;30.48;28.74;27.73;29.64;26.08;28.14;28.27;28.31;29.81;33.63;39.49;42.0;43.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;12;7;8;13;7;11;12;8;9;12;10;13;13;11;12;5;11;9;8;8;13;10;7;8;9;6;9;8;10;15;12;10 6;8;11;6;7;12;6;10;11;7;8;5;9;12;12;10;11;4;10;8;7;7;12;9;6;7;8;5;8;7;9;14;11;9 6;8;11;6;7;12;6;10;11;7;8;5;9;12;12;10;11;4;10;8;7;7;12;9;6;7;8;5;8;7;9;14;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3Q19_A:SER.28-.;3Q19_A:MET.29-.;3Q19_A:PHE.31-.;3Q19_A:CYS.32-.;3Q19_A:PRO.33-.;3Q19_A:TYR.34-.;3Q19_A:SER.35-.;3Q19_A:HIS.36-.;3Q19_A:ARG.37-.;3Q19_A:THR.38-.;3Q19_A:LEU.56-.;3Q19_A:ARG.57-.;3Q19_A:LYS.59-.;3Q19_A:TYR.63-.;3Q19_A:TYR.64-.;3Q19_A:HIS.67-.;3Q19_A:PHE.69-.;3Q19_A:GLY.70-.;3Q19_A:HIS.71-.;3Q19_A:ILE.72-.;3Q19_A:PRO.73-.;3Q19_A:VAL.74-.;3Q19_A:TYR.84-.;3Q19_A:GLU.85-.;3Q19_A:SER.86-.;3Q19_A:VAL.87-.;3Q19_A:ILE.88-.;3Q19_A:ALA.89-.;3Q19_A:LEU.117-.;3Q19_A:PRO.124-.;3Q19_A:LYS.128-.;3Q19_A:TRP.181-.;3Q19_A:ARG.184-.;3Q19_B:GLU.118-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 34.46;33.78;31.84;33.14;28.22;34.99;35.69;37.26;37.05;38.92;40.71;42.73;42.6;39.94;38.97;45.55;46.73;48.49;49.67;50.32 34.46000289916992;33.78000259399414;31.84000015258789;33.13999938964844;28.220001220703125;34.9900016784668;35.689998626708984;37.26000213623047;37.04999923706055;38.92000198364258;40.709999084472656;42.72999954223633;42.599998474121094;39.94000244140625;38.970001220703125;45.54999923706055;46.72999954223633;48.4900016784668;49.66999816894531;50.31999969482422 28.984999656677246;27.579999923706055;25.52500057220459;24.93000030517578;25.52500057220459;29.15999984741211;29.21500015258789;30.140000343322754;32.22999954223633;30.440000534057617;32.054999351501465;34.89500045776367;34.89500045776367;31.859999656677246;29.64000129699707;36.86000061035156;38.44000244140625;38.739999771118164;39.96500205993652;38.880001068115234 False 20.0 20.0 0.0 0.2431216239929199 0.7000236511230469 1.9 0.1942 0.1635 1.84 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.81 4.81 4046.0 0.9446605262257468 33.742145809935565 30.89999961853028 1.9 1.9 3.9 3Q19 True 0.0307 False False 3Q19_GSH_C 3q19 2010-12-16 dimeric X-RAY DIFFRACTION TRANSFERASE 9.0 1.9 3q19__1__1.A__1.C 3q19 1 artifact 17 10 1.A A 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.A A 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.C A 2 3q19__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.566699999999997;-5.327399999999999;21.277549999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 17 10 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_37_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_34_type:hydrophobic_contacts;1.A_34_type:hydrophobic_contacts;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.A A 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.G A 4 1.A_72_67;1.A_85_80;1.A_59_54;1.A_71_66;1.A_86_81;1.A_34_29;1.A_37_32 1.A_29_24;1.A_31_26;1.A_32_27;1.A_33_28;1.A_34_29;1.A_35_30;1.A_37_32;1.A_56_51;1.A_59_54;1.A_69_64;1.A_70_65;1.A_71_66;1.A_72_67;1.A_73_68;1.A_85_80;1.A_86_81;1.A_87_82 14.0 3.1 18.0 1.18 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['20.89', '21.47'] ['8.22', '6.91'] ['0.06', '1.21'] ['2.29', '1.85'] ['153.11', '-27.04'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.90', '9.11'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.07', '0.02', '0.35'] ['2.42', '-2.75', '2.43'] ['121.63', '117.85', '121.18'] ['HA1'] ['2.09'] ['0.53'] ['4'] Fail GSH -1309964 192 3Q19__E__GSH 0.842 0.214 32.79 0.62 20.0 1.0 B 240.0 E 2.0 . True 0.153;0.112;0.109;0.094;0.108;0.094;0.098;0.103;0.102;0.108;0.119;0.116;0.12;0.195;0.189;0.155;0.121;0.148;0.108;0.213;0.097;0.131;0.108;0.107;0.106;0.106;0.127;0.126;0.107;0.136;0.101;0.099;0.175;0.096;0.109;0.251 0.165;0.052;0.006;-0.258;0.394;-0.212;-0.112;-0.109;-0.135;-0.365;0.264;0.022;0.174;0.981;1.23;0.13;0.415;1.034;-0.03;2.503;-0.091;0.374;-0.091;0.032;-0.049;0.071;-0.202;0.303;-0.027;0.548;-0.02;-0.118;0.421;-0.093;-0.35;3.385 0.895;0.958;0.952;0.953;0.979;0.964;0.966;0.98;0.983;0.976;0.958;0.93;0.946;0.866;0.859;0.892;0.94;0.902;0.931;0.914;0.968;0.937;0.949;0.956;0.97;0.947;0.945;0.964;0.96;0.966;0.971;0.964;0.913;0.966;0.959;0.799 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.17;28.74;28.58;28.99;30.49;34.04;38.45;40.52;41.54;24.97;24.94;26.45;25.72;24.72;26.18;27.16;28.95;28.87;26.37;30.47;34.43;40.68;40.78;30.77;30.18;28.96;28.22;31.73;34.38;37.94;35.39;39.97;37.81;39.38;27.39;26.87;25.24;24.21;26.95;29.26;25.01;24.04;23.2;21.75;24.32;25.38;25.73;23.9;24.33;24.13;24.5;24.92;26.32;27.71;27.05;28.8;28.03;29.45;32.29;24.48;24.83;23.57;23.33;26.11;30.2;22.57;22.0;21.66;20.93;21.85;22.26;24.24;22.71;23.7;23.07;21.09;21.63;21.32;21.38;22.06;22.74;21.93;22.21;21.6;22.18;20.45;21.28;21.61;21.96;22.3;22.33;21.88;24.15;31.67;33.71;34.17;34.8;35.45;37.95;40.62;39.39;34.29;35.15;37.42;38.25;34.32;33.39;32.22;33.34;38.95;41.23;42.04;44.01;42.78;46.75;50.65;55.18;58.58;59.06;61.82;40.97;41.99;39.6;38.89;43.85;48.17;53.15;51.66;37.79;36.26;36.23;37.78;35.52;36.76;39.85;40.22;43.15;34.86;33.43;33.32;30.9;32.66;31.44;30.65;30.78;28.89;29.15;28.38;29.53;35.02;36.52;36.74;36.43;38.21;40.69;44.3;41.88;45.57;43.38;44.74;46.71;35.8;36.09;37.61;38.14;35.07;35.5;37.21;36.18;37.56;36.8;39.96;40.69;39.38;40.03;40.85;43.77;45.23;47.65;47.37;49.94;49.98;38.03;36.75;34.94;34.59;33.52;32.22;30.32;29.88;31.83;34.77;37.11;37.32;38.08;38.15;28.79;28.11;26.62;26.5;28.23;29.87;28.56;31.02;25.01;24.37;23.72;22.27;23.28;23.55;24.73;23.91;24.09;24.27;23.91;25.4;25.17;25.73;26.57;26.1;26.74;27.5;26.68;27.51;27.48;26.55;29.02;28.48;29.49;31.83;26.39;26.4;24.72;24.25;27.37;30.88;34.04;38.05;36.04;23.27;22.71;22.54;22.04;22.11;22.18;22.96;23.21;23.05;22.53;24.01;25.27;24.22;23.29;23.46;22.94;23.13;24.03;24.89;24.33;24.74;22.2;21.58;21.59;21.99;20.94;26.77;27.17;29.03;29.24;27.06;25.96;25.82;37.07;39.74;42.34;43.61;39.77;42.65;45.17;48.25;50.1;20.79;21.59;21.75;23.01;22.01;21.09;21.84;21.09;21.28;19.38;19.45;20.12;20.01;19.66;25.2;27.14;28.55;30.4;26.87;27.0;26.93;25.91;25.77;24.09;26.4;53.79;52.53;52.71;51.53;52.57;52.86;54.93;51.71;55.27;52.07;53.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;9;12;7;8;13;7;11;12;8;9;9;12;9;10;13;13;11;12;5;11;9;8;8;13;10;7;8;9;6;8;10;15;12;12 9;6;8;11;6;7;12;6;10;11;7;8;8;11;8;9;12;12;10;11;4;10;8;7;7;12;9;6;7;8;5;7;9;14;11;11 9;6;8;11;6;7;12;6;10;11;7;8;8;11;8;9;12;12;10;11;4;10;8;7;7;12;9;6;7;8;5;7;9;14;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3Q19_A:GLU.118-.;3Q19_B:SER.28-.;3Q19_B:MET.29-.;3Q19_B:PHE.31-.;3Q19_B:CYS.32-.;3Q19_B:PRO.33-.;3Q19_B:TYR.34-.;3Q19_B:SER.35-.;3Q19_B:HIS.36-.;3Q19_B:ARG.37-.;3Q19_B:THR.38-.;3Q19_B:ASN.55-.;3Q19_B:LEU.56-.;3Q19_B:ARG.57-.;3Q19_B:ASN.58-.;3Q19_B:LYS.59-.;3Q19_B:TYR.63-.;3Q19_B:TYR.64-.;3Q19_B:HIS.67-.;3Q19_B:PHE.69-.;3Q19_B:GLY.70-.;3Q19_B:HIS.71-.;3Q19_B:ILE.72-.;3Q19_B:PRO.73-.;3Q19_B:VAL.74-.;3Q19_B:TYR.84-.;3Q19_B:GLU.85-.;3Q19_B:SER.86-.;3Q19_B:VAL.87-.;3Q19_B:ILE.88-.;3Q19_B:ALA.89-.;3Q19_B:PRO.124-.;3Q19_B:LYS.128-.;3Q19_B:TRP.181-.;3Q19_B:ARG.184-.;3Q19_B:PHE.238-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 26.65;28.24;27.09;27.13;26.36;28.39;29.57;30.98;31.91;32.39;33.51;34.35;33.32;33.43;33.48;37.03;38.69;40.31;42.22;40.68 26.649999618530273;28.240001678466797;27.09000015258789;27.130001068115234;26.35999870300293;28.389999389648438;29.56999969482422;30.979999542236328;31.90999984741211;32.38999938964844;33.5099983215332;34.349998474121094;33.31999969482422;33.43000030517578;33.480003356933594;37.029998779296875;38.689998626708984;40.30999755859375;42.220001220703125;40.68000030517578 27.539999961853027;26.740001678466797;26.210000038146973;24.5;26.354999542236328;28.030000686645508;28.070000648498535;28.389999389648438;29.874999046325684;28.240001678466797;29.869998931884766;32.220001220703125;32.220001220703125;28.95499897003174;28.165000915527344;33.43000030517578;34.349998474121094;35.045000076293945;35.045000076293945;36.89500045776367 False 20.0 20.0 0.0 0.2738025188446045 0.7000236511230469 1.9 0.1942 0.1635 1.84 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.81 4.81 4046.0 0.9446605262257468 33.742145809935565 30.89999961853028 1.9 1.9 3.9 3Q19 True 0.0307 False False 3Q19_GSH_E 3q19 2010-12-16 dimeric X-RAY DIFFRACTION TRANSFERASE 9.0 1.9 3q19__1__1.B__1.E 3q19 1 artifact 18 8 1.B B 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.B B 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.E B 2 3q19__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 6.11805;13.4041;10.60445 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 18 8 1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_85_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_37_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_34_type:hydrophobic_contacts;1.B_34_type:hydrophobic_contacts;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.B B 1 239 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,UniProt__Q9H4Y5,UniProt__Q9H4Y5-1,UniProt__Q9H4Y5-3,UniProt__Q9H4Y5-2 1.H B 4 1.B_86_79;1.B_34_27;1.B_85_78;1.B_37_30;1.B_59_52;1.B_72_65 1.B_29_22;1.B_31_24;1.B_32_25;1.B_33_26;1.B_34_27;1.B_35_28;1.B_37_30;1.B_56_49;1.B_57_50;1.B_59_52;1.B_69_62;1.B_70_63;1.B_71_64;1.B_72_65;1.B_73_66;1.B_85_78;1.B_86_79;1.B_87_80 14.0 3.02 18.0 1.07 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['1178', '1624'] ['24.61', '25.58'] ['7.85', '6.60'] ['1.64', '0.17'] ['1.02', '0.74'] ['149.35', '-31.20'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.52', '9.05'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.04', '0.00', '0.04'] ['2.10', '-2.92', '2.08'] ['120.55', '117.45', '119.95'] ['HA1'] ['2.03'] ['0.58'] ['3'] Fail GSH -1314205 199 6GST__C__GSH 1.0 A 218.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.01;14.08;14.99;15.97;12.05;11.89;10.99;10.53;10.8;10.93;12.0;10.47;16.92;17.76;18.56;18.86;15.52;16.42;17.17;17.22;19.34;18.28;16.38;18.99;16.39;18.82;19.32;17.14;16.38;16.21;18.86;19.86;17.33;16.28;15.38;14.49;14.92;16.37;15.16;16.37;17.89;17.78;18.02;18.7;14.18;14.42;14.88;14.47;14.91;15.24;14.95;14.75;19.66;20.09;21.06;19.96;14.46;13.21;12.41;12.84;14.15;16.58;13.02;12.53;12.52;12.79;14.47;12.88;10.15;11.28;10.29;26.13;29.03;29.87;30.45;32.01;33.83;38.04;35.63;30.46;28.98;28.14;27.77;30.24;30.75;33.0;33.33;34.19;34.83;35.48;23.16;21.21;21.28;21.48;16.4;12.2;11.13;11.38;10.66;10.67;10.48;10.84;11.21;11.55;22.5;24.16;25.43;26.46;23.6;24.92;26.59;23.94;18.89;19.05;19.54;18.87;16.71;17.27;15.38;13.06;11.39;20.34;20.64;21.78;21.21;18.96;18.35;18.24;19.36;18.26;20.04;18.8;17.33;16.24;14.75;14.0;16.32;17.42;17.15;14.11;12.44;12.35;12.32;10.74;11.53;10.35;12.24;12.69;12.87;12.82;12.5;10.04;6.64;7.43;6.27;13.03;12.66;12.67;11.38;12.41;11.54;12.88;12.3;13.32;14.05;13.97;13.0;11.93;11.34;10.84;13.9;11.64;12.52;15.67;15.97;14.62;14.36;14.17;16.07;16.33;14.43;13.04;13.64;13.13;12.67;13.02;12.78;12.72;13.75;10.93;14.09;13.48;13.31;12.91;14.0;13.85;15.09;13.67;12.45;12.31;13.68;14.08;12.15;14.74;12.64;12.9;12.55;13.86;13.39;13.08;13.64;14.46;14.5;12.51;11.9;11.48;9.8;12.76;13.55;12.91;14.66;14.08;17.28;19.55;15.8;15.21;16.99;18.37;19.55;15.31;15.62;13.28;14.45;13.96;15.66;13.75;19.48;19.8;19.06;19.53;24.49;29.13;33.82;32.07;22.2;23.81;24.37;25.85;24.37;24.78;26.12;26.36;27.41;28.76;29.36;30.44;28.83;30.77;30.33;30.69;31.32;31.96;31.4;31.22;25.07;26.58;26.81;26.59;27.54;28.36;27.76;28.66;28.18;29.12;27.92;28.07;28.79;29.52;29.83;30.49;31.27;14.77;13.5;13.95;15.42;12.86;11.36;12.82;12.2;13.23;13.05;13.81;13.97;14.04;15.33;16.46;18.45;19.1;16.05;17.21;18.31;20.1;19.02;20.27;18.51;18.7;17.67;16.48;16.46;15.94;17.3;17.94;17.91;19.21;17.06;17.33;17.99;18.11;16.26;17.38;18.06;16.46;27.93;28.02;28.03;27.22;28.29;28.73;28.49;29.2;28.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;5;9;8;9;9;12;15;9;10;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;9;13;12;7;9;10;9;9;9;10 12;14;7;11;4;8;7;8;8;11;14;8;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;11;6;8;9;8;8;8;9 12;14;7;11;4;8;7;8;8;11;14;8;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;11;6;8;9;8;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GST_A:TYR.6-.;6GST_A:TRP.7-.;6GST_A:VAL.9-.;6GST_A:ARG.10-.;6GST_A:GLY.11-.;6GST_A:LEU.12-.;6GST_A:THR.13-.;6GST_A:ILE.16-.;6GST_A:MET.34-.;6GST_A:ARG.42-.;6GST_A:TRP.45-.;6GST_A:LEU.46-.;6GST_A:LYS.49-.;6GST_A:PHE.50-.;6GST_A:PRO.57-.;6GST_A:ASN.58-.;6GST_A:LEU.59-.;6GST_A:PRO.60-.;6GST_A:TYR.61-.;6GST_A:THR.70-.;6GST_A:GLN.71-.;6GST_A:SER.72-.;6GST_A:ASN.73-.;6GST_A:ALA.74-.;6GST_A:ILE.75-.;6GST_A:MET.104-.;6GST_A:ARG.107-.;6GST_A:MET.108-.;6GST_A:ILE.111-.;6GST_A:TYR.115-.;6GST_A:PHE.208-.;6GST_A:SER.209-.;6GST_B:ASN.101-.;6GST_B:GLN.102-.;6GST_B:MET.104-.;6GST_B:ASP.105-.;6GST_B:ASN.106-.;6GST_B:GLN.109-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 16.77;16.86;16.71;16.81;16.83;18.03;18.51;19.72;18.77;19.91;21.67;22.21;21.45;22.7;23.61;22.7;24.87;25.7;27.34;25.7 16.770000457763672;16.85999870300293;16.71000099182129;16.809999465942383;16.829999923706055;18.030000686645508;18.510000228881836;19.720001220703125;18.770000457763672;19.90999984741211;21.670000076293945;22.21000099182129;21.44999885559082;22.700000762939453;23.610000610351562;22.700000762939453;24.869998931884766;25.700000762939453;27.34000015258789;25.700000762939453 15.800000190734863;14.49000072479248;13.900000095367432;13.680000305175781;14.0;15.539999961853027;15.329999923706055;16.844999313354492;19.27500057220459;16.579999923706055;16.844999313354492;16.40999984741211;16.670000076293945;16.40499973297119;15.970000267028809;16.40999984741211;17.170000076293945;18.989999771118164;18.795000076293945;18.989999771118164 False 20.0 20.0 0.0 0.1813311576843261 0.3877632617950439 2.2 NotAvailable 0.149 13.81 0.7 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4096.0 2.2954946601061543 23.688347264775075 22.34000015258789 2.2 2.2 6GST False 6GST_GSH_C 6gst 1996-01-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 6gst__1__1.A_1.B__1.C 6gst 1 artifact 18 16 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.C A 2 6gst__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 15.9011;16.0183;30.258100000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 16 1.A_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_105_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.F;1.E B;A 3;3 1.A_49_48;1.A_72_71;1.A_71_70;1.A_42_41;1.A_59_58;1.A_73_72;1.A_45_44;1.A_58_57;1.B_105_104 1.A_6_5;1.A_7_6;1.A_12_11;1.A_42_41;1.A_45_44;1.A_46_45;1.A_49_48;1.A_57_56;1.A_58_57;1.A_59_58;1.A_60_59;1.A_70_69;1.A_71_70;1.A_72_71;1.A_73_72;1.A_104_103;1.B_101_100;1.B_105_104 15.0 1.51 18.0 2.34 23.0 ['C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C3,CA3,N3,C2'] ['47', '928', '1831', '843'] ['42.55', '19.60', '20.90', '49.40'] ['28.56', '6.82', '7.20', '21.62'] ['5.45', '1.08', '0.34', '0.43'] ['4.26', '2.26', '1.15', '4.51'] ['84.98', '-154.30', '26.44', '-140.16'] ['CB1,CA1', 'CB1,CG1', 'CG1,CD1', 'CB2,CA2'] ['31', '3419', '2693', '34'] ['1.53', '1.52', '1.51', '1.53'] ['0.02', '0.03', '0.02', '0.01'] ['0.00', '0.00', '0.00', '0.00'] ['2.18', '-2.25', '-2.67', '2.40'] ['1.57', '1.45', '1.46', '1.55'] ['CB1,CG1,CD1', 'OE1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,O31'] ['372', '1899', '3515', '34', '655', '9832'] ['113.04', '122.95', '120.45', '114.19', '121.37', '123.30'] ['2.23', '1.69', '2.10', '1.12', '2.48', '2.49'] ['3.49', '0.04', '0.02', '3.58', '0.41', '0.05'] ['5.48', '2.13', '-2.43', '-5.94', '-4.15', '-2.91'] ['125.28', '126.54', '115.33', '107.51', '111.09', '116.06'] GSH -1314206 200 6GST__D__GSH 1.0 B 218.0 D 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.44;8.16;9.23;9.77;9.11;7.65;10.08;7.22;10.64;10.74;10.53;12.13;11.12;8.86;11.07;11.27;11.72;12.76;13.55;12.91;14.66;14.08;17.28;19.55;15.8;12.54;12.02;11.13;10.86;14.49;16.91;18.13;19.0;11.76;12.84;13.63;13.54;12.51;15.63;16.73;13.83;19.48;19.8;19.06;19.53;24.49;29.13;33.82;32.07;18.85;18.09;18.37;19.66;18.42;18.11;17.67;19.42;17.92;21.15;21.69;20.58;21.67;25.18;29.5;32.53;33.21;35.65;9.13;10.51;12.22;13.39;10.83;9.85;11.03;12.44;11.39;10.09;11.28;13.35;12.96;13.23;13.53;13.02;13.15;16.07;14.56;16.44;15.2;15.68;17.18;14.62;16.48;14.25;14.41;15.28;15.64;16.22;14.83;15.27;14.26;15.51;14.65;14.29;13.87;15.75;16.24;19.32;20.58;20.05;19.98;19.83;14.27;15.41;15.92;14.83;16.95;16.96;16.52;16.63;20.29;21.97;23.16;22.26;14.98;14.92;14.41;14.78;15.37;16.79;15.27;10.19;9.7;10.62;12.07;9.3;8.38;6.25;9.5;28.85;31.63;33.06;33.68;33.46;36.81;41.11;40.31;30.98;29.3;28.32;27.12;28.86;29.6;31.56;33.41;34.86;34.88;36.79;18.72;17.75;18.71;18.63;14.27;11.64;10.09;9.23;9.2;10.07;10.8;9.51;8.69;9.72;19.0;20.53;21.86;23.39;19.79;20.46;22.25;19.38;17.0;15.95;16.84;17.34;13.09;12.11;12.51;13.54;14.35;17.5;17.6;18.49;18.49;15.18;11.55;11.71;11.07;11.29;11.8;11.82;16.03;14.8;15.2;15.93;13.46;13.37;12.84;12.64;12.49;13.79;12.38;14.58;15.05;14.88;16.45;15.89;15.9;15.47;13.37;11.05;9.33;8.27;11.43;14.96;17.32;14.18;8.77;9.17;8.29;7.59;8.1;7.09;6.85;6.98;8.47;8.81;9.5;11.39;7.34;6.33;8.11;8.97;8.48;9.72;10.34;7.09;5.47;6.67;5.22;7.04;8.04;6.95;10.16;12.47;11.93;12.35;12.53;11.63;11.97;10.57;12.26;11.54;11.27;12.31;11.19;10.49;10.82;13.82;8.51;11.2;9.24;9.68;10.52;10.57;7.5;10.06;9.06;8.94;10.16;10.02;11.17;9.56;11.76;9.28;10.22;11.14;12.85;8.69;12.14;12.08;12.06;12.83;11.41;10.58;11.14;7.81;16.05;17.21;18.31;20.1;19.02;20.27;18.51;18.7;18.78;20.39;22.34;23.07;18.41;17.05;14.7;13.18;13.19;13.76;13.85;24.89;26.83;27.57;28.41;30.33;32.46;38.53;34.85;31.83;32.89;34.21;35.0;33.24;33.63;34.04;34.75;37.09;37.73;38.36;38.99;38.0;38.26;37.67;37.41;37.22;37.26;37.09;39.41;24.87;26.05;27.02;26.72;26.09;26.25;25.16;29.04;28.38;29.78;30.49;29.79;30.74;32.88;33.72;33.71;35.12;33.79;34.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;9;9;10;10;13;15;8;12;5;9;8;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;9;13;9;12 8;9;8;8;8;8;9;9;12;14;7;11;4;8;7;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;8;11 8;9;8;8;8;8;9;9;12;14;7;11;4;8;7;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GST_A:ASN.101-.;6GST_A:GLN.102-.;6GST_A:MET.104-.;6GST_A:ASP.105-.;6GST_A:ASN.106-.;6GST_A:MET.108-.;6GST_A:GLN.109-.;6GST_A:GLU.132-.;6GST_B:TYR.6-.;6GST_B:TRP.7-.;6GST_B:VAL.9-.;6GST_B:ARG.10-.;6GST_B:GLY.11-.;6GST_B:LEU.12-.;6GST_B:THR.13-.;6GST_B:ILE.16-.;6GST_B:MET.34-.;6GST_B:ARG.42-.;6GST_B:TRP.45-.;6GST_B:LEU.46-.;6GST_B:LYS.49-.;6GST_B:PHE.50-.;6GST_B:PHE.56-.;6GST_B:PRO.57-.;6GST_B:ASN.58-.;6GST_B:LEU.59-.;6GST_B:PRO.60-.;6GST_B:TYR.61-.;6GST_B:THR.70-.;6GST_B:GLN.71-.;6GST_B:SER.72-.;6GST_B:ASN.73-.;6GST_B:ALA.74-.;6GST_B:ILE.75-.;6GST_B:MET.104-.;6GST_B:ARG.107-.;6GST_B:MET.108-.;6GST_B:ILE.111-.;6GST_B:TYR.115-.;6GST_B:ILE.207-.;6GST_B:PHE.208-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 19.08;19.01;19.05;18.38;18.95;19.53;20.35;20.96;21.88;20.68;20.14;20.09;19.71;20.99;21.79;20.2;21.7;23.58;24.92;24.79 19.079999923706055;19.010000228881836;19.049999237060547;18.3799991607666;18.94999885559082;19.530000686645508;20.349998474121094;20.959999084472656;21.8799991607666;20.68000030517578;20.14000129699707;20.09000015258789;19.71000099182129;20.989999771118164;21.790000915527344;20.200000762939453;21.700000762939453;23.579999923706055;24.920000076293945;24.790000915527344 13.6850004196167;12.330000400543213;11.994999885559082;11.484999656677246;13.500000476837158;16.90999984741211;14.960000038146973;17.114999771118164;19.079999923706055;15.440000057220459;17.0649995803833;14.960000038146973;14.455000400543213;15.800000190734863;16.255000114440918;14.960000038146973;14.960000038146973;15.785000324249268;15.890000343322754;16.44999885559082 False 20.0 20.0 0.0 0.1920979022979736 0.3877632617950439 2.2 NotAvailable 0.149 13.81 0.7 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4096.0 2.2954946601061543 23.688347264775075 22.34000015258789 2.2 2.2 6GST False 6GST_GSH_D 6gst 1996-01-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 6gst__1__1.A_1.B__1.D 6gst 1 artifact 19 13 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.D B 2 6gst__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 22.00835;13.32825;10.105199999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.B_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_105_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF02798,Pfam__PF00043,UniProt__P04905 1.F;1.E B;A 3;3 1.B_42_41;1.B_59_58;1.B_71_70;1.B_49_48;1.B_58_57;1.B_72_71;1.B_73_72;1.B_45_44;1.A_105_104 1.A_101_100;1.A_105_104;1.B_6_5;1.B_7_6;1.B_11_10;1.B_12_11;1.B_42_41;1.B_45_44;1.B_46_45;1.B_49_48;1.B_57_56;1.B_58_57;1.B_59_58;1.B_60_59;1.B_70_69;1.B_71_70;1.B_72_71;1.B_73_72;1.B_104_103 15.0 1.81 18.0 2.93 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['57.87', '50.43'] ['17.03', '10.99'] ['24.08', '12.39'] ['0.00', '0.00'] ['-134.11', '107.95'] ['CB1,CA1', 'CG1,CD1', 'CA2,N2', 'CB2,CA2'] ['31', '2693', '6970', '34'] ['1.53', '1.51', '1.45', '1.53'] ['0.02', '0.02', '0.02', '0.01'] ['0.00', '0.00', '0.00', '0.02'] ['2.03', '-2.26', '2.88', '4.30'] ['1.57', '1.47', '1.51', '1.57'] ['CG1,CB1,CA1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '2669', '1899', '3342', '34', '3515', '34', '303', '9832'] ['113.84', '122.02', '122.95', '111.16', '111.28', '120.45', '114.19', '112.74', '123.30'] ['2.33', '1.83', '1.69', '2.72', '1.43', '2.10', '1.12', '3.47', '2.49'] ['6.19', '0.26', '0.09', '0.08', '3.67', '0.13', '5.08', '0.36', '0.04'] ['-4.41', '-3.67', '4.78', '-2.99', '-4.25', '-3.10', '-7.28', '3.05', '-4.62'] ['103.55', '115.31', '131.01', '103.02', '105.22', '113.93', '106.01', '123.35', '111.79'] GSH -1314227 221 1GSN__D__GSH 0.884 0.168 62.72 1.0 20.0 1.0 A 1030.0 D 4.0 . 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1GSN_GSH_D 1gsn 1998-02-21 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.7 1gsn__1__1.A_2.A__1.D 1gsn 1 artifact 22 13 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 1.D A 4 1gsn__1__1.D 1 D GSH 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1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_343_type:hydrophobic_contacts;1.A_34_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_37_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;2.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 2.E;1.E A;A 5;5 1.A_347_329;1.A_114_96;1.A_34_16;1.A_37_19;1.A_343_325;2.A_473_455 1.A_29_11;1.A_30_12;1.A_31_13;1.A_33_15;1.A_34_16;1.A_37_19;1.A_55_37;1.A_58_40;1.A_59_41;1.A_63_45;1.A_64_46;1.A_110_92;1.A_114_96;1.A_339_321;1.A_340_322;1.A_343_325;1.A_347_329;2.A_465_447;2.A_467_449;2.A_472_454;2.A_473_455;2.A_476_458 14.0 0.68 12.0 0.99 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3'] ['367', '928', '1831', '1178'] ['63.51', '20.57', '18.91', '19.80'] ['33.41', '6.74', '7.38', '8.33'] ['0.30', '0.11', '1.66', '1.04'] ['1.91', '1.40', '1.64', '3.23'] ['-152.37', '153.32', '-24.44', '-154.21'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.20'] ['2.39'] ['116.89'] ['HA32'] ['1.83'] ['0.78'] ['0'] Pass GSH -1314230 224 1GSN__D__GSH 0.884 0.168 62.72 1.0 20.0 1.0 A 1030.0 D 4.0 . True 0.069;0.047;0.069;0.065;0.076;0.072;0.057;0.072;0.068;0.076;0.056;0.074;0.044;0.064;0.055;0.075;0.076;0.043;0.075;0.051;0.048;0.063;0.066;0.067;0.066;0.063;0.056;0.06;0.071;0.052;0.061;0.048;0.063;0.055 -0.4;-0.83;-0.523;-0.479;-0.264;-0.662;-0.73;-0.465;-0.482;-0.662;-0.995;-0.61;-0.889;-0.498;-0.8;-0.167;-0.47;-1.034;-0.283;nan;-1.201;-0.62;-0.819;-0.588;-0.623;-0.898;-0.778;-0.681;-0.601;-0.842;-0.968;-0.932;-0.879;nan 0.944;0.975;0.962;0.976;0.982;0.967;0.978;0.98;0.956;0.969;0.966;0.953;0.972;0.964;0.974;0.963;0.961;0.981;0.972;0.983;0.979;0.971;0.97;0.949;0.948;0.968;0.978;0.978;0.987;0.97;0.979;0.989;0.968;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.53;18.16;25.26;25.72;18.51;13.96;19.89;23.72;13.17;14.64;19.7;21.9;21.93;27.36;19.04;13.68;15.28;19.87;13.48;17.7;21.83;21.57;24.22;24.92;25.81;29.58;22.23;22.1;16.72;26.25;17.88;17.07;19.42;20.15;18.22;18.12;18.52;17.86;20.36;13.92;12.67;16.46;17.0;19.83;22.91;12.51;16.24;21.67;23.78;23.89;21.19;31.69;39.17;47.97;56.63;60.34;59.6;16.28;15.9;13.99;19.59;14.06;17.79;17.42;23.18;25.6;31.6;25.28;28.09;29.83;29.3;28.11;34.05;34.05;37.38;30.99;26.17;24.75;25.77;26.92;23.22;26.53;27.13;24.56;25.99;26.3;25.69;27.4;26.78;23.91;25.89;24.12;26.54;25.15;25.29;28.82;38.84;20.37;23.24;20.42;23.46;27.68;24.81;27.81;17.66;20.93;25.87;23.37;19.26;25.42;26.99;17.63;21.4;16.56;19.92;23.99;18.81;16.45;18.79;22.57;14.72;14.73;25.96;16.9;13.71;12.44;16.74;15.72;12.94;13.43;14.43;13.89;11.86;13.65;14.13;17.81;13.76;24.41;18.14;15.61;23.47;18.35;22.1;23.85;20.39;26.5;27.25;24.94;30.66;29.9;34.5;40.04;37.89;43.31;38.98;42.24;44.73;23.89;23.62;27.12;29.69;31.72;36.26;44.04;36.2;26.83;26.43;29.26;29.03;23.3;26.42;25.99;24.35;17.66;19.11;14.75;18.49;18.6;20.47;18.65;14.56;13.31;23.18;21.2;16.47;15.7;13.97;18.76;14.71;11.61;16.54;14.24;12.16;14.5;10.8;7.09;16.08;18.22;8.2;16.22;15.32;13.22;16.11;16.52;14.69;18.0;17.63;12.16;11.21;16.92;16.16;13.2;11.87;14.79;18.21;16.63;12.8;17.28;18.54;22.58;21.98;21.66;25.2;21.76;21.26;18.07;18.21;17.09;19.8;19.32;20.6;26.26;21.85;25.98;20.42;22.97;26.26;28.64;27.08;22.99;26.4;24.41;22.5;25.34;28.06;12.34;11.39;16.92;18.79;17.46;19.84;16.78;15.87;14.92;14.59;16.05;18.67;13.53;14.76;9.55;9.56;13.45;12.75;16.61;19.36;23.83;21.78;20.04;18.92;25.97;21.85;18.19;19.58;28.1;21.79;16.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;5;8;8;8;9;13;9;9;8;8;8;6;9;6;12;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;7;7;7;8;12;8;8;7;7;7;5;8;5;11;53 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;7;7;7;8;12;8;8;7;7;7;5;8;5;11;53 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSN_A:GLY.28-.;1GSN_A:GLY.29-.;1GSN_A:SER.30-.;1GSN_A:GLY.31-.;1GSN_A:GLY.32-.;1GSN_A:LEU.33-.;1GSN_A:ALA.34-.;1GSN_A:SER.35-.;1GSN_A:ALA.36-.;1GSN_A:ARG.37-.;1GSN_A:ARG.38-.;1GSN_A:LEU.54-.;1GSN_A:GLY.55-.;1GSN_A:GLY.56-.;1GSN_A:THR.57-.;1GSN_A:CYS.58-.;1GSN_A:VAL.59-.;1GSN_A:ASN.60-.;1GSN_A:GLY.62-.;1GSN_A:CSO.63-.;1GSN_A:VAL.64-.;1GSN_A:PRO.65-.;1GSN_A:LEU.110-.;1GSN_A:TYR.114-.;1GSN_A:ASN.117-.;1GSN_A:LEU.118-.;1GSN_A:THR.339-.;1GSN_A:PRO.340-.;1GSN_A:VAL.341-.;1GSN_A:ALA.342-.;1GSN_A:ILE.343-.;1GSN_A:ALA.344-.;1GSN_A:ARG.347-.;1GSN_C:FAD..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 83.79;82.26;85.42;89.12;86.91;73.04;59.77;53.12;53.9;53.14;52.23;54.06;53.73;52.48;44.44;53.5;55.11;56.82;58.28;53.38 83.78999328613281;82.25999450683594;85.41999816894531;89.1199951171875;86.91000366210938;73.04000091552734;59.77000045776367;53.119998931884766;53.900001525878906;53.13999938964844;52.22999954223633;54.060001373291016;53.72999954223633;52.480003356933594;44.44000244140625;53.5;55.1099967956543;56.81999969482422;58.28000259399414;53.380001068115234 53.900001525878906;53.260000228881836;53.380001068115234;53.44000053405762;25.200000762939453;42.2400016784668;42.77499961853027;27.809999465942383;25.175000190734863;27.139999389648438;25.22000026702881;25.770000457763672;25.290000915527344;25.290000915527344;24.77999973297119;26.395000457763672;26.920000076293945;28.469999313354492;37.88999938964844;25.24000072479248 False 20.0 20.0 0.0 0.2833309173583984 1.1690382957458496 1.7 0.25 0.21 4.19 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.67 0.88 4100.0 1.487651715933258 30.02974638828417 24.56999969482422 1.7 1.7 2.5 1GSN True 0.04 False True 1GSN_GSH_D 1gsn 1998-02-21 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.7 1gsn__1__1.A_2.A__2.D 1gsn 1 artifact 22 12 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 2.D A 4 1gsn__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 101.3137;-21.9631;32.13555 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:D:SG2;CYS:A:SG;VAL:A:N;THR:A:N;ASP:A:C;CSO:A:N;VAL:A:C;ALA:A:N;GLY:A:C;LEU:A:N;ASN:A:C;CSO:A:C False True True 6 22 12 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_343_type:hydrophobic_contacts;2.A_34_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_37_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 1.A;2.A A;A 1;1 478;478 CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3;CATH__3.50.50.60,CATH__3.30.390.30,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-4,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-3 2.E;1.E A;A 5;5 1.A_473_455;2.A_347_329;2.A_343_325;2.A_37_19;2.A_34_16;2.A_114_96 1.A_465_447;1.A_467_449;1.A_472_454;1.A_473_455;1.A_476_458;2.A_29_11;2.A_30_12;2.A_31_13;2.A_33_15;2.A_34_16;2.A_37_19;2.A_55_37;2.A_58_40;2.A_59_41;2.A_63_45;2.A_64_46;2.A_110_92;2.A_114_96;2.A_339_321;2.A_340_322;2.A_343_325;2.A_347_329 14.0 0.68 12.0 0.99 15.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3'] ['367', '928', '1831', '1178'] ['63.51', '20.57', '18.91', '19.80'] ['33.41', '6.74', '7.38', '8.33'] ['0.30', '0.11', '1.66', '1.04'] ['1.91', '1.40', '1.64', '3.23'] ['-152.37', '153.32', '-24.44', '-154.21'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.20'] ['2.39'] ['116.89'] ['HA32'] ['1.83'] ['0.78'] ['0'] Pass GSH -1314255 249 6GSS__C__GSH 0.476 0.31 74.52 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.075;0.083;0.074;0.088;0.066;0.057;0.06;0.083;0.183;0.156;0.082;0.075;0.078;0.195;0.138;0.096;0.147;0.099;0.087;0.079;0.091;0.107;0.089;0.092;0.063;0.09;0.101;0.126;0.161;0.086;0.061;0.102;0.061 -0.64;-0.513;-0.76;-0.675;-0.645;-1.155;-0.812;-0.653;2.088;0.144;-0.259;-0.64;-0.43;1.033;0.577;-0.174;0.013;-0.089;-0.644;-0.539;-0.392;0.029;-0.525;-0.696;-1.062;-0.058;-0.251;0.53;1.052;-0.525;-0.734;-0.555;-0.923 0.958;0.955;0.973;0.957;0.978;0.973;0.981;0.969;0.831;0.838;0.959;0.942;0.96;0.761;0.924;0.964;0.915;0.946;0.963;0.969;0.981;0.983;0.984;0.949;0.978;0.95;0.944;0.865;0.887;0.98;0.984;0.902;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.28;19.61;19.36;19.73;19.18;19.55;20.29;20.13;19.69;19.81;20.89;20.73;20.21;22.09;22.22;22.24;23.23;26.52;27.01;26.74;28.31;28.0;28.33;21.81;20.12;19.0;17.09;21.32;20.95;22.19;18.24;17.6;16.79;15.17;18.73;21.21;23.92;25.82;26.81;27.16;27.47;16.44;15.62;15.66;15.6;16.1;16.67;16.4;16.9;17.88;18.37;20.22;21.97;22.39;21.02;22.67;15.81;14.98;13.88;14.53;16.04;20.76;12.79;13.88;13.06;14.17;15.5;17.58;17.42;17.7;54.76;54.71;56.19;56.0;51.78;48.52;47.55;46.49;46.06;45.73;46.09;44.48;44.64;43.93;41.24;40.74;39.98;39.48;41.05;42.05;43.07;44.28;45.39;28.92;27.88;27.08;26.26;27.25;27.14;24.8;24.33;25.2;24.27;23.16;21.42;21.06;20.62;19.23;20.0;19.89;19.44;26.22;26.88;27.65;28.07;28.0;28.2;27.02;26.3;30.58;35.38;37.82;40.08;38.88;24.88;23.49;23.07;23.68;22.98;23.09;22.91;22.33;22.07;21.78;22.36;22.13;21.76;20.98;21.54;21.02;20.13;19.56;19.39;21.97;23.34;26.2;27.73;31.87;17.99;17.87;17.15;16.55;19.33;21.53;22.03;22.02;23.55;23.41;24.11;25.73;16.66;15.36;12.93;12.16;16.29;19.09;20.97;23.22;21.94;12.62;12.41;11.98;12.18;12.67;13.24;11.77;11.43;11.8;12.47;12.25;12.93;14.67;12.13;11.4;11.39;10.05;11.3;11.94;15.17;11.53;10.46;11.43;11.16;11.03;12.18;12.19;10.7;11.91;15.26;16.8;17.51;16.83;18.71;21.4;22.9;22.28;23.19;16.98;17.03;17.89;16.5;15.78;15.9;14.32;13.47;15.33;14.97;13.76;19.38;21.62;21.66;22.74;22.96;31.12;21.31;23.01;23.9;23.85;22.13;20.78;22.95;20.75;31.57;33.42;35.72;36.64;32.34;31.41;31.69;30.74;31.37;30.97;31.27;30.41;28.64;31.56;33.22;34.21;12.28;12.53;11.87;13.06;14.56;16.39;16.35;20.09;11.32;9.66;10.52;9.83;16.05;17.13;17.61;17.18;17.64;21.92;23.93;22.17;24.02;17.95;18.28;17.88;16.82;21.12;24.39;26.29;26.28 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GSS_A:TYR.7-.;6GSS_A:PHE.8-.;6GSS_A:VAL.10-.;6GSS_A:ARG.11-.;6GSS_A:GLY.12-.;6GSS_A:ARG.13-.;6GSS_A:CYS.14-.;6GSS_A:LEU.17-.;6GSS_A:TRP.38-.;6GSS_A:LYS.44-.;6GSS_A:CYS.47-.;6GSS_A:TYR.49-.;6GSS_A:GLY.50-.;6GSS_A:GLN.51-.;6GSS_A:LEU.52-.;6GSS_A:PRO.53-.;6GSS_A:LYS.54-.;6GSS_A:TYR.63-.;6GSS_A:GLN.64-.;6GSS_A:SER.65-.;6GSS_A:ASN.66-.;6GSS_A:THR.67-.;6GSS_A:ILE.68-.;6GSS_A:GLU.97-.;6GSS_A:ARG.100-.;6GSS_A:CYS.101-.;6GSS_A:ILE.104-.;6GSS_A:TYR.108-.;6GSS_A:GLY.205-.;6GSS_B:ASP.94-.;6GSS_B:GLY.95-.;6GSS_B:GLU.97-.;6GSS_B:ASP.98-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 73.31;73.72;73.51;73.55;72.23;74.0;74.5;75.17;75.35;75.35;75.19;74.65;73.83;75.74;76.23;74.5;74.66;74.96;74.82;75.16 73.31000518798828;73.7199935913086;73.51000213623047;73.55000305175781;72.22999572753906;74.0;74.5;75.16999816894531;75.35000610351562;75.35000610351562;75.18999481201172;74.6500015258789;73.83000183105469;75.73999786376953;76.22999572753906;74.5;74.65999603271484;74.95999908447266;74.81999969482422;75.15999603271484 21.020000457763672;21.954999923706055;21.020000457763672;20.09000015258789;20.979999542236328;22.984999656677246;23.125;24.389999389648438;26.299999237060547;26.40999984741211;28.200000762939453;28.31999969482422;28.06999969482422;27.015000343322754;23.06999969482422;36.60000038146973;40.89500045776367;40.89500045776367;41.04999923706055;41.64500045776367 False 20.0 20.0 0.0 0.1697700023651123 0.5980024337768555 1.9 0.2180 0.2 6.02 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.58 5.05 3464.0 2.0163888396384144 25.76328241150594 22.46499919891357 1.9 1.9 3.5 6GSS True 0.0179999999999999 False False 6GSS_GSH_C 6gss 1997-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 6gss__1__1.A_1.B__1.C 6gss 1 artifact 19 13 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C A 2 6gss__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.512899999999998;8.3737;27.099950000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.G B;A 4;4 1.A_65_63;1.A_66_64;1.A_44_42;1.A_13_11;1.A_52_50;1.A_64_62;1.A_51_49;1.A_38_36;1.B_98_96 1.A_7_5;1.A_8_6;1.A_12_10;1.A_13_11;1.A_38_36;1.A_44_42;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_104_102;1.B_94_92;1.B_98_96 15.0 0.69 18.0 0.74 23.0 Fail GSH -1314257 251 6GSS__E__GSH 0.442 0.334 76.79 1.0 20.0 1.0 B 210.0 E 2.0 . True 0.062;0.044;0.092;0.09;0.088;0.063;0.106;0.088;0.057;0.09;0.073;0.104;0.15;0.147;0.112;0.084;0.067;0.134;0.089;0.114;0.113;0.086;0.101;0.066;0.057;0.073;0.108;0.102;0.076;0.094;0.104;0.141;0.138 -0.907;-1.037;-0.696;-0.461;-0.342;-0.977;-0.049;-0.675;-0.805;-0.644;-0.485;-0.183;1.261;0.013;0.495;-0.433;-0.627;0.085;-0.519;0.163;-0.482;-0.388;-0.427;-0.772;-0.955;-0.636;-0.091;-0.555;-0.861;0.043;-0.183;0.874;0.641 0.972;0.989;0.949;0.95;0.95;0.971;0.954;0.958;0.974;0.926;0.967;0.971;0.816;0.874;0.933;0.937;0.962;0.808;0.973;0.94;0.932;0.956;0.932;0.982;0.976;0.971;0.98;0.902;0.951;0.924;0.908;0.9;0.905 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.6;12.51;12.0;13.12;14.51;17.47;17.52;19.78;12.28;10.2;10.98;10.14;15.26;16.8;17.51;16.83;18.71;21.4;22.9;22.28;23.19;17.95;18.46;17.59;16.42;21.51;24.33;26.41;26.5;18.15;19.35;20.16;21.61;19.04;18.93;19.3;19.58;18.69;18.68;19.94;19.82;20.96;22.48;23.01;23.21;23.82;26.8;27.56;27.22;28.18;28.06;28.49;22.47;20.46;19.68;18.65;20.94;21.62;22.48;18.75;18.82;17.46;17.51;19.19;21.39;24.14;26.39;27.37;28.28;27.88;16.94;17.81;17.65;17.68;16.98;16.84;16.7;17.18;18.1;18.21;20.16;22.19;22.47;21.19;22.32;15.61;15.42;14.23;15.96;16.82;21.66;12.8;13.82;13.02;13.15;15.94;17.45;17.01;17.92;56.08;55.26;56.33;56.14;52.71;49.92;49.63;48.22;48.61;48.03;46.66;46.83;46.01;45.76;45.99;44.6;44.51;44.35;43.76;43.94;44.17;45.32;45.31;33.94;32.04;30.94;31.49;32.26;31.39;25.35;24.52;25.62;24.47;23.56;22.78;22.16;22.19;20.88;21.1;21.14;20.79;25.84;27.11;27.65;29.16;28.42;28.59;27.37;26.61;30.56;34.74;37.28;39.43;39.06;25.63;24.44;23.65;23.04;23.21;23.58;23.41;21.89;22.71;22.03;22.52;22.74;21.61;21.53;21.99;21.51;20.67;19.79;20.0;22.73;23.85;26.63;28.28;31.44;17.96;18.16;17.86;18.18;20.04;22.34;22.61;22.97;23.66;23.99;24.03;25.83;17.55;16.03;13.44;13.56;17.15;19.19;21.69;23.84;22.02;14.0;13.62;13.08;13.43;12.65;13.86;13.33;12.68;13.07;12.9;13.28;12.84;14.96;12.54;12.98;12.3;11.6;11.73;12.8;14.99;11.85;11.33;11.7;11.32;10.51;13.77;13.0;12.3;13.33;16.05;17.13;17.61;17.18;17.64;21.92;23.93;22.17;24.02;16.09;16.86;18.25;17.16;14.75;15.55;14.32;15.01;16.73;15.52;14.83;19.81;21.34;21.74;22.74;22.1;30.2;21.85;23.07;24.65;25.23;22.07;19.79;22.66;19.79;31.79;33.72;36.14;36.74;32.79;31.78;31.87;31.02;31.62;31.08;31.67;31.03;29.45;31.68;33.11;34.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5 8;4;9;8;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 8;4;9;8;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GSS_A:ASP.94-.;6GSS_A:GLY.95-.;6GSS_A:GLU.97-.;6GSS_A:ASP.98-.;6GSS_B:TYR.7-.;6GSS_B:PHE.8-.;6GSS_B:VAL.10-.;6GSS_B:ARG.11-.;6GSS_B:GLY.12-.;6GSS_B:ARG.13-.;6GSS_B:CYS.14-.;6GSS_B:LEU.17-.;6GSS_B:TRP.38-.;6GSS_B:LYS.44-.;6GSS_B:CYS.47-.;6GSS_B:TYR.49-.;6GSS_B:GLY.50-.;6GSS_B:GLN.51-.;6GSS_B:LEU.52-.;6GSS_B:PRO.53-.;6GSS_B:LYS.54-.;6GSS_B:TYR.63-.;6GSS_B:GLN.64-.;6GSS_B:SER.65-.;6GSS_B:ASN.66-.;6GSS_B:THR.67-.;6GSS_B:ILE.68-.;6GSS_B:GLU.97-.;6GSS_B:ARG.100-.;6GSS_B:CYS.101-.;6GSS_B:ILE.104-.;6GSS_B:TYR.108-.;6GSS_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 73.39;73.79;73.31;71.76;73.6;74.47;75.08;75.88;75.8;77.08;78.08;78.22;77.23;78.9;80.7;78.74;79.53;79.84;80.26;80.11 73.38999938964844;73.78999328613281;73.31000518798828;71.75999450683594;73.5999984741211;74.47000122070312;75.08000183105469;75.8800048828125;75.80000305175781;77.08000183105469;78.08000183105469;78.2199935913086;77.22999572753906;78.9000015258789;80.69999694824219;78.73999786376953;79.52999877929688;79.84000396728516;80.25999450683594;80.11000061035156 21.690000534057617;22.394999504089355;21.989999771118164;22.005000114440918;20.675000190734863;23.93000030517578;23.93000030517578;26.40999984741211;27.220001220703125;26.954999923706055;28.59000015258789;29.859999656677246;28.875;27.559999465942383;23.614999771118164;35.400001525878906;43.85000228881836;41.595001220703125;44.95499801635742;43.85000228881836 False 20.0 20.0 0.0 0.1682577133178711 0.5980024337768555 1.9 0.2180 0.2 6.02 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.58 5.05 3464.0 2.0163888396384144 25.76328241150594 22.46499919891357 1.9 1.9 3.5 6GSS True 0.0179999999999999 False False 6GSS_GSH_E 6gss 1997-08-13 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 6gss__1__1.A_1.B__1.E 6gss 1 artifact 19 11 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E B 2 6gss__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 14.538999999999998;15.255500000000001;5.5933 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 11 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.G B;A 4;4 1.B_44_42;1.B_65_63;1.B_13_11;1.B_51_49;1.B_52_50;1.B_64_62;1.B_66_64;1.A_98_96 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_104_102 15.0 0.72 18.0 0.67 23.0 Fail GSH -1314315 309 3GSS__D__GSH 1.0 A 211.0 D 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.06;12.49;13.68;13.0;11.38;10.87;10.96;10.29;11.85;10.09;11.04;9.74;14.58;15.62;14.71;13.64;16.7;18.02;19.38;18.32;20.72;19.12;19.82;13.36;12.1;11.98;12.22;13.02;11.77;13.5;9.14;9.21;9.97;8.16;10.07;9.25;9.2;8.7;9.22;8.85;7.67;7.2;8.05;7.62;7.48;8.09;8.52;7.21;7.84;8.14;9.66;6.37;7.57;8.44;8.9;8.44;8.55;8.51;8.69;28.64;28.48;30.62;30.49;24.39;21.36;19.54;19.35;18.86;18.64;17.67;16.24;16.83;16.74;33.66;35.17;34.85;35.35;36.5;39.1;41.23;40.88;41.97;21.15;21.29;20.45;20.04;21.15;21.69;21.89;22.97;23.39;16.29;13.67;13.48;12.58;13.82;12.2;11.41;11.01;12.47;11.78;10.76;10.88;10.06;10.21;10.74;9.9;10.57;10.07;13.18;13.4;13.98;14.4;13.92;13.08;12.73;11.28;12.96;12.57;13.09;13.37;9.54;12.42;10.7;11.1;12.16;10.72;9.78;10.34;8.42;10.88;11.21;10.68;11.02;10.07;10.18;10.81;9.95;10.76;11.27;11.42;10.83;11.94;13.91;14.44;15.32;12.77;12.16;11.48;9.66;12.55;12.28;12.35;12.25;11.53;11.9;11.07;12.27;11.19;9.06;8.99;8.03;8.23;7.37;8.51;7.48;7.65;7.97;7.56;7.06;7.04;6.34;5.51;7.59;6.91;6.61;7.02;6.98;8.51;7.7;9.25;6.4;6.9;6.46;6.98;6.23;6.19;7.04;6.71;6.8;6.17;6.09;6.44;6.25;5.86;6.51;7.94;7.54;7.76;8.61;6.28;6.59;6.75;6.74;6.7;7.55;7.61;7.5;5.82;6.67;6.47;6.74;7.58;7.96;7.12;6.85;7.5;9.21;9.34;9.64;9.01;10.07;10.87;10.54;11.32;10.47;10.61;9.58;9.63;9.81;14.25;14.71;15.21;16.04;14.47;14.21;13.1;13.89;14.01;12.96;13.86;13.79;16.22;17.99;19.13;19.92;5.87;7.11;6.48;7.57;7.79;9.24;9.64;9.73;6.29;5.61;7.17;6.21;6.78;7.37;6.62;8.11;5.33;5.67;6.92;9.46;7.79;7.42;7.09;7.28;5.04;8.3;9.0;9.59;12.0;7.3;6.49;6.33;7.29;7.19;7.5;6.71;7.33;9.79;9.99;10.36;10.43;11.24;13.47;16.0;17.67;22.32;67.83;68.11;67.55;67.9;68.34;34.67;38.23;32.79;32.35;30.81;28.37;29.98;31.44;33.51;28.0;27.52;25.38;25.79;25.6;22.99;42.57;44.46;45.58;46.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;9;10;5;19 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9;5;19 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;8;9;5;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GSS_A:TYR.7-.;3GSS_A:PHE.8-.;3GSS_A:VAL.10-.;3GSS_A:GLY.12-.;3GSS_A:ARG.13-.;3GSS_A:CYS.14-.;3GSS_A:LEU.17-.;3GSS_A:TRP.38-.;3GSS_A:GLN.39-.;3GSS_A:LYS.44-.;3GSS_A:CYS.47-.;3GSS_A:TYR.49-.;3GSS_A:GLY.50-.;3GSS_A:GLN.51-.;3GSS_A:LEU.52-.;3GSS_A:PRO.53-.;3GSS_A:LYS.54-.;3GSS_A:TYR.63-.;3GSS_A:GLN.64-.;3GSS_A:SER.65-.;3GSS_A:ASN.66-.;3GSS_A:THR.67-.;3GSS_A:ILE.68-.;3GSS_A:GLU.97-.;3GSS_A:ARG.100-.;3GSS_A:CYS.101-.;3GSS_A:ILE.104-.;3GSS_A:TYR.108-.;3GSS_A:GLY.205-.;3GSS_B:ASP.94-.;3GSS_B:GLY.95-.;3GSS_B:GLU.97-.;3GSS_B:ASP.98-.;3GSS_B:LEU.99-.;3GSS_B:LYS.102-.;3GSS_C:SO4..-.;3GSS_E:EAA..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 7.47;7.7;7.95;7.48;8.43;8.0;9.06;10.65;9.27;12.17;14.52;14.18;13.46;15.9;18.75;16.06;16.73;18.0;18.93;17.95 7.470000267028809;7.699999809265137;7.950000286102295;7.480000019073486;8.429999351501465;8.0;9.0600004196167;10.65000057220459;9.269999504089355;12.170000076293945;14.520000457763672;14.180000305175781;13.460000038146973;15.899999618530273;18.75;16.059999465942383;16.73000144958496;18.0;18.93000030517578;17.94999885559082 9.140000343322754;9.655000686645508;9.34499979019165;9.59000015258789;9.0600004196167;10.680000305175781;10.825000286102295;11.279999732971191;12.569999694824219;12.649999618530273;13.789999961853027;15.210000038146973;14.180000305175781;13.825000286102295;13.640000343322754;16.740001678466797;18.020000457763672;17.94999885559082;18.15999984741211;17.670000076293945 False 20.0 20.0 0.0 0.2118685245513916 1.1881568431854248 1.9 0.2330 0.206 4.92 0.49 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3733.0 1.7977988434537937 16.23132876011184 14.300000190734863 1.9 1.9 2.6 3GSS False 0.027 3GSS_GSH_D 3gss 1996-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.2 1.9 3gss__1__1.A_1.B__1.D_1.E 3gss 1 holo 27 20 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.E A;A 3;4 3gss__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.093999999999998;8.434949999999999;27.03215 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True EAA:H:C11;GSH:D:SG2;EAA:E:C11;GSH:G:SG2 False True True 9 16 15 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E;1.J A;A 4;6 1.A_65_63;1.A_66_64;1.A_44_42;1.A_13_11;1.A_52_50;1.A_64_62;1.A_51_49;1.A_97_95;1.B_98_96 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.B_94_92;1.B_98_96 14.0 0.75 18.0 0.69 23.0 GSH -1314317 311 3GSS__G__GSH 1.0 B 210.0 G 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.82;7.18;7.02;6.37;8.5;10.0;10.28;11.93;8.05;6.38;7.46;7.61;7.94;7.54;7.76;8.61;6.28;6.59;6.75;6.74;6.7;7.21;7.32;7.56;6.54;7.64;9.59;10.08;11.38;13.28;12.82;13.91;13.29;12.54;11.46;11.76;10.98;12.22;10.89;11.34;11.0;14.84;16.57;15.64;15.34;17.96;19.27;19.37;19.19;20.43;20.01;20.83;14.05;12.72;12.0;12.43;12.98;12.91;13.9;9.97;9.15;9.78;9.79;9.56;9.43;9.07;8.42;9.05;8.68;7.8;8.42;9.2;6.67;8.89;8.47;8.7;7.52;8.42;7.88;12.42;6.0;8.03;8.4;10.67;8.19;9.24;7.92;9.22;36.74;35.23;35.8;36.06;32.66;29.81;29.17;28.3;28.16;27.73;26.54;26.05;25.05;23.95;35.66;36.66;36.65;37.36;37.3;39.69;41.62;42.69;42.09;22.4;21.43;21.95;21.63;21.93;22.01;22.2;23.42;23.6;16.99;14.97;14.07;14.62;15.1;15.9;12.45;11.72;12.94;13.01;10.64;10.85;10.2;10.79;11.09;10.5;10.76;10.64;13.52;13.51;14.67;16.62;14.83;13.67;13.53;12.74;13.52;13.92;14.19;14.57;14.79;12.69;11.4;11.81;12.4;10.93;10.67;10.22;9.17;11.4;11.9;12.12;12.08;11.12;11.04;11.43;12.58;11.87;12.17;12.06;12.42;13.55;14.71;15.4;15.81;12.68;12.13;11.3;10.9;12.42;12.46;13.57;12.71;13.13;13.1;12.71;14.89;10.61;9.17;8.9;8.55;8.99;8.45;10.4;10.96;10.09;8.2;7.98;7.48;6.95;6.7;6.76;7.88;6.87;7.41;7.31;7.22;8.0;6.26;8.58;7.4;6.74;7.27;6.82;6.74;6.98;7.09;7.5;6.88;6.99;6.39;7.14;7.12;6.9;6.09;6.78;7.37;6.62;8.11;5.33;5.67;6.92;9.46;7.79;6.69;7.67;7.61;7.88;5.93;6.29;7.02;8.19;7.6;7.68;7.33;7.82;8.69;9.33;8.71;8.28;10.54;11.39;10.48;11.38;11.54;9.71;8.52;8.92;8.5;12.92;14.28;15.62;16.34;12.89;14.52;13.95;13.85;13.21;13.89;14.88;13.9;16.46;18.05;19.66;20.75;67.83;68.11;67.55;67.9;68.34;34.87;38.48;32.99;33.15;31.31;31.43;30.33;31.84;33.67;27.83;27.92;25.62;25.51;25.59;23.3;42.35;44.43;45.65;46.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;5;19 8;4;9;8;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5;19 8;4;9;8;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GSS_A:ASP.94-.;3GSS_A:GLY.95-.;3GSS_A:GLU.97-.;3GSS_A:ASP.98-.;3GSS_B:TYR.7-.;3GSS_B:PHE.8-.;3GSS_B:VAL.10-.;3GSS_B:GLY.12-.;3GSS_B:ARG.13-.;3GSS_B:CYS.14-.;3GSS_B:LEU.17-.;3GSS_B:TRP.38-.;3GSS_B:GLN.39-.;3GSS_B:LYS.44-.;3GSS_B:CYS.47-.;3GSS_B:TYR.49-.;3GSS_B:GLY.50-.;3GSS_B:GLN.51-.;3GSS_B:LEU.52-.;3GSS_B:PRO.53-.;3GSS_B:LYS.54-.;3GSS_B:TYR.63-.;3GSS_B:GLN.64-.;3GSS_B:SER.65-.;3GSS_B:ASN.66-.;3GSS_B:THR.67-.;3GSS_B:ILE.68-.;3GSS_B:GLU.97-.;3GSS_B:ARG.100-.;3GSS_B:CYS.101-.;3GSS_B:ILE.104-.;3GSS_B:TYR.108-.;3GSS_B:GLY.205-.;3GSS_C:SO4..-.;3GSS_H:EAA..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 7.49;8.76;9.66;9.67;9.69;8.48;9.89;11.0;9.91;13.0;15.12;15.31;15.64;16.73;21.11;17.05;17.72;18.63;19.38;19.61 7.490000247955322;8.760000228881836;9.660000801086426;9.670000076293945;9.690000534057617;8.479999542236328;9.890000343322754;11.0;9.90999984741211;13.0;15.120000839233398;15.3100004196167;15.640000343322754;16.73000144958496;21.110000610351562;17.049999237060547;17.720001220703125;18.630001068115234;19.3799991607666;19.610000610351562 10.0;10.625000476837158;10.039999961853027;10.625000476837158;9.53000020980835;11.039999961853027;11.399999618530273;12.399999618530273;13.260000228881836;13.520000457763672;14.670000076293945;16.73000144958496;15.215000629425049;14.070000171661377;14.190000534057617;18.910000801086426;20.43000030517578;19.610000610351562;21.270000457763672;19.3799991607666 False 20.0 20.0 0.0 0.2054288387298584 1.1881568431854248 1.9 0.2330 0.206 4.92 0.49 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3733.0 1.7977988434537937 16.23132876011184 14.300000190734863 1.9 1.9 2.6 3GSS False 0.027 3GSS_GSH_G 3gss 1996-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 5.2 1.9 3gss__1__1.A_1.B__1.G_1.H 3gss 1 holo 29 19 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G;1.H B;B 3;4 3gss__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.185250000000002;14.814999999999998;5.0807 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True EAA:H:C11;GSH:D:SG2;EAA:E:C11;GSH:G:SG2 False True True 9 17 12 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.K B;B 4;6 1.B_44_42;1.B_65_63;1.B_13_11;1.B_51_49;1.B_52_50;1.B_97_95;1.B_64_62;1.B_66_64;1.A_98_96 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95 14.0 0.7 18.0 0.69 23.0 GSH -1317156 110 3VI7__E__GSH 0.93 0.165 37.9 1.0 20.0 1.0 A 200.0 E 2.0 . 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0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 27.18;27.98;21.27;23.14;14.07;31.22;37.71;40.86;41.36;39.93;40.26;39.55;28.87;39.5;33.42;45.79;51.14;55.83;60.76;58.16 27.18000030517578;27.979999542236328;21.270000457763672;23.14000129699707;14.069999694824219;31.220001220703125;37.709999084472656;40.86000061035156;41.36000061035156;39.93000030517578;40.26000213623047;39.54999923706055;28.869998931884766;39.5;33.42000198364258;45.790000915527344;51.13999938964844;55.82999801635742;60.76000213623047;58.15999984741211 17.869998931884766;17.079999923706055;14.204999923706055;14.120000839233398;13.630000114440918;18.649999618530273;18.1200008392334;23.14000129699707;28.93000030517578;23.14000129699707;28.405000686645508;27.979999542236328;21.670000076293945;25.709999084472656;24.404998779296875;30.260000228881836;29.940000534057617;29.170000076293945;29.170000076293945;31.220001220703125 False 20.0 20.0 0.0 0.3592956066131592 2.876837730407715 2.0 0.2334 0.174 6.98 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.61 0.76 7479.0 1.9461404465994665 23.00938901449847 19.61000061035156 2.0 2.0 ? 3VI7 True 0.0594 False False 3VI7_GSH_E 3vi7 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi7__1__1.A_1.D__1.E_1.F 3vi7 1 holo 42 24 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.E;1.F A;A 2;3 3vi7__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 11.839949999999998;-3.2333;72.30744999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F;1.M A;A 3;5 1.A_13_12;1.A_42_41;1.A_63_62;1.A_62_61;1.A_50_49;1.A_49_48;1.A_64_63;1.D_96_95 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_42_41;1.A_45_44;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.D_92_91;1.D_96_95 15.0 3.0 18.0 1.91 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.68', '7.71'] ['1.42', '1.38'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '34', '303'] ['113.38', '124.09', '113.84', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.12', '3.47'] ['0.14', '0.06', '0.86', '2.79', '0.16'] ['3.78', '-3.81', '-2.13', '-5.25', '2.90'] ['126.26', '115.44', '108.88', '108.30', '122.82'] ['HG12', 'HB12', 'HB12', 'O11'] ['1.72', '1.78', '2.35', '2.26'] ['0.71', '0.65', '0.57', '0.62'] ['22', '28', '41', '31'] Fail GSH -1317158 112 3VI7__G__GSH 0.934 0.127 31.08 1.0 20.0 1.0 B 400.0 G 2.0 . True 0.102;0.082;0.115;0.083;0.089;0.131;0.07;0.105;0.099;0.142;0.097;0.086;0.095;0.108;0.083;0.073;0.127;0.082;0.096;0.08;0.082;0.084;0.102;0.098;0.079;0.098;0.066;0.087;0.108;0.095;0.092;0.074;0.062;0.091;0.073;0.057;0.102;0.253;0.064 -0.332;-0.791;-0.138;-0.951;-0.444;-0.242;-0.857;-0.473;-0.596;-0.016;-0.394;-0.564;-0.916;-0.413;-0.771;-0.713;-0.478;-0.945;-0.389;-0.986;-0.705;-0.877;-0.344;-0.615;-0.69;-0.617;-1.012;-0.6;-0.142;-0.392;-0.543;-0.783;-1.073;-0.527;-0.906;-1.149;-0.378;nan;nan 0.982;0.962;0.968;0.983;0.992;0.951;0.985;0.982;0.982;0.927;0.948;0.955;0.961;0.929;0.966;0.978;0.955;0.976;0.981;0.982;0.985;0.985;0.988;0.973;0.992;0.979;0.977;0.953;0.973;0.943;0.98;0.973;0.975;0.973;0.97;0.979;0.954;0.719;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.25;11.2;11.35;11.3;11.38;12.01;10.18;10.66;11.85;8.43;12.26;9.95;11.92;12.91;13.91;12.42;11.58;13.67;15.81;13.3;16.99;18.07;14.7;14.95;14.48;12.31;10.83;15.81;24.12;32.61;34.53;9.35;9.6;8.59;7.41;7.39;9.55;5.54;8.86;13.54;11.5;10.31;8.66;8.76;8.87;9.98;9.53;8.23;9.52;9.34;8.39;12.17;19.26;28.4;24.04;29.73;29.43;9.07;7.93;9.13;8.11;8.45;9.22;9.61;8.67;7.59;7.05;9.63;7.34;8.27;9.11;8.55;8.93;10.61;9.51;8.05;8.95;8.75;30.75;32.77;32.26;32.59;33.72;37.82;41.1;42.83;43.95;27.81;28.22;27.95;26.32;28.1;30.9;35.32;33.58;36.83;33.68;30.61;35.02;33.24;28.45;27.49;27.98;27.58;28.41;28.23;28.93;28.44;24.76;25.83;27.21;25.48;25.44;28.66;31.55;34.22;35.11;25.8;26.11;25.51;24.37;24.77;28.17;24.84;27.91;22.13;20.42;20.17;21.26;21.1;18.93;16.49;16.37;16.72;9.36;13.25;18.81;19.61;19.2;19.34;17.97;17.04;13.95;11.3;17.14;25.14;33.22;38.18;40.59;12.17;10.12;11.46;10.8;10.3;12.43;8.5;11.69;10.28;10.26;10.38;11.85;10.67;11.19;8.78;8.63;9.75;8.94;8.88;10.17;13.25;10.85;14.04;9.54;11.21;10.26;10.24;10.1;10.55;10.89;9.58;11.2;13.99;10.59;9.15;9.16;8.02;10.5;8.87;10.33;11.2;9.97;10.88;11.61;10.64;12.03;12.28;16.52;9.67;9.36;8.87;8.15;7.81;10.26;13.17;8.43;8.73;9.09;8.78;10.66;10.37;8.24;9.13;10.28;11.38;9.84;9.57;8.68;6.76;9.87;11.65;11.82;12.26;11.13;14.14;18.18;14.36;13.86;15.04;15.52;15.29;17.05;20.6;22.13;23.17;24.98;24.71;23.23;20.63;19.28;20.65;17.05;19.4;19.61;16.78;21.17;22.9;28.24;30.43;31.9;33.88;30.64;8.48;8.21;8.3;8.03;7.39;10.26;16.56;7.38;14.3;11.76;13.81;16.88;9.78;9.13;10.36;10.28;7.9;12.13;11.34;12.64;11.72;10.47;15.08;19.51;11.75;12.08;12.74;13.93;13.83;13.44;15.79;10.71;14.71;15.02;17.19;17.97;15.71;19.63;24.42;20.29;16.66;18.76;19.41;18.88;18.2;20.11;19.8;18.35;18.23;19.08;18.87;18.68;18.63;20.31;19.66;21.94;25.38;23.14;23.33;52.46;56.74;56.03;55.77;56.6;49.28;51.55;46.24;43.78;48.87;38.56;35.78;34.96;36.24;40.07;39.58;42.1;39.53;46.89;51.64;52.76;59.22;84.28;87.25;87.5;87.32;86.12;85.66;80.33;75.0;69.9;76.79;92.23;100.5;102.07;103.39;102.9;102.9;100.74;98.09;103.92;104.03;104.41;104.41;104.29;104.54;104.46;104.09;103.39;102.37;103.05;43.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;51;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;51;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;51;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VI7_B:TYR.7-.;3VI7_B:PHE.8-.;3VI7_B:MET.10-.;3VI7_B:ARG.11-.;3VI7_B:GLY.12-.;3VI7_B:ARG.13-.;3VI7_B:ALA.14-.;3VI7_B:ILE.16-.;3VI7_B:ILE.17-.;3VI7_B:GLN.35-.;3VI7_B:TRP.38-.;3VI7_B:PRO.39-.;3VI7_B:LYS.42-.;3VI7_B:LEU.45-.;3VI7_B:PHE.47-.;3VI7_B:GLY.48-.;3VI7_B:LYS.49-.;3VI7_B:ILE.50-.;3VI7_B:PRO.51-.;3VI7_B:ILE.52-.;3VI7_B:HIS.61-.;3VI7_B:GLN.62-.;3VI7_B:SER.63-.;3VI7_B:LEU.64-.;3VI7_B:ALA.65-.;3VI7_B:ILE.66-.;3VI7_B:ASP.95-.;3VI7_B:SER.99-.;3VI7_B:TRP.103-.;3VI7_B:ALA.104-.;3VI7_B:TYR.151-.;3VI7_C:ALA.89-.;3VI7_C:ASP.92-.;3VI7_C:THR.93-.;3VI7_C:ASP.95-.;3VI7_C:ASP.96-.;3VI7_C:PHE.97-.;3VI7_H:CBD..-.;3VI7_J:CA..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 21.41;23.63;18.32;19.43;10.83;25.26;33.81;36.84;39.58;36.57;34.11;35.31;25.15;33.86;30.79;39.11;38.93;41.59;40.33;36.82 21.40999984741211;23.630001068115234;18.31999969482422;19.43000030517578;10.829999923706055;25.260000228881836;33.80999755859375;36.84000015258789;39.58000183105469;36.56999969482422;34.1099967956543;35.30999755859375;25.149999618530273;33.86000061035156;30.790000915527344;39.1099967956543;38.93000030517578;41.59000015258789;40.32999801635742;36.81999969482422 17.039999961853027;14.950000286102295;12.269999980926514;12.099999904632568;11.850000381469727;18.760000228881836;18.260000228881836;21.170000076293945;26.135000228881836;21.079999923706055;28.399999618530273;28.554999351501465;24.385001182556152;25.260000228881836;20.649999618530273;33.23000144958496;33.220001220703125;30.899999618530273;28.44499969482422;32.385000228881836 False 20.0 20.0 0.0 0.3538014888763428 2.876837730407715 2.0 0.2334 0.174 6.98 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.61 0.76 7479.0 1.9461404465994665 23.00938901449847 19.61000061035156 2.0 2.0 ? 3VI7 True 0.0594 False False 3VI7_GSH_G 3vi7 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi7__2__1.B_1.C__1.G_1.H 3vi7 2 holo 43 30 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.G;1.H B;B 2;3 3vi7__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -0.62715;-22.46235;19.45275 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 14 1.B_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O;1.H;1.N C;B;B 5;3;5 1.B_13_12;1.B_42_41;1.B_63_62;1.B_62_61;1.B_50_49;1.B_49_48;1.B_64_63;1.C_96_95 1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_35_34;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.C_92_91;1.C_96_95 15.0 2.98 18.0 2.07 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['95.03', '98.05'] ['52.73', '52.62'] ['0.08', '0.05'] ['4.02', '4.13'] ['-15.14', '167.91'] ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.51', '8.77', '8.32'] ['1.22', '1.41', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA3,N3,C2', 'O32,C3,CA3'] ['639', '7200', '2669', '471', '3342', '85', '655', '303'] ['113.38', '124.09', '122.02', '115.83', '111.16', '109.76', '121.37', '112.74'] ['3.41', '2.27', '1.83', '1.73', '2.72', '2.06', '2.48', '3.47'] ['0.44', '0.12', '0.03', '0.16', '0.00', '1.83', '0.09', '0.05'] ['4.16', '-4.96', '-3.27', '2.75', '2.04', '-3.26', '2.01', '2.01'] ['127.54', '112.82', '116.03', '120.59', '116.72', '103.04', '126.35', '119.72'] ['HB22', 'O11', 'CB2'] ['1.61', '2.09', '2.47'] ['0.98', '0.85', '0.50'] ['2', '7', '53'] Fail GSH -1317160 114 3VI7__K__GSH 0.906 0.153 35.58 1.0 20.0 1.0 D 800.0 K 2.0 . True 0.072;0.075;0.06;0.089;0.061;0.074;0.107;0.138;0.141;0.105;0.067;0.118;0.086;0.07;0.07;0.234;0.185;0.154;0.168;0.171;0.117;0.087;0.111;0.082;0.082;0.121;0.101;0.105;0.061;0.069;0.068;0.069;0.08;0.091;0.093;0.145;0.083;0.056 -0.82;-0.875;-1.1;-0.662;-1.088;-0.957;-0.226;0.366;0.339;-0.626;-0.815;-0.434;-0.559;-1.191;-1.191;1.349;1.62;0.627;0.084;0.857;-0.068;-0.477;-0.697;-0.945;-0.634;-0.145;-0.387;-0.565;-1.044;-1.2;-0.894;-1.211;-0.799;-0.532;-0.485;0.537;-0.734;nan 0.975;0.976;0.976;0.953;0.975;0.981;0.934;0.973;0.946;0.966;0.982;0.953;0.973;0.979;0.979;0.826;0.842;0.919;0.914;0.811;0.955;0.937;0.96;0.972;0.973;0.964;0.974;0.971;0.979;0.977;0.977;0.981;0.983;0.944;0.932;0.947;0.961;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.31;13.7;12.7;13.86;12.44;12.0;11.78;12.88;9.89;11.49;12.84;17.27;10.13;12.52;12.79;12.76;13.85;14.2;14.86;14.7;13.72;14.4;13.85;13.42;14.12;17.2;19.6;18.65;14.82;14.63;14.38;12.98;14.65;17.56;16.76;18.85;13.52;13.55;14.54;12.71;14.3;13.34;18.7;12.39;17.92;15.95;14.4;18.67;21.22;22.77;23.23;19.78;19.1;15.23;15.8;17.0;16.2;15.5;16.67;23.22;23.03;23.81;24.0;22.64;22.84;24.53;24.57;22.34;28.21;28.11;24.61;24.84;22.67;20.66;26.4;32.71;42.12;43.56;20.44;20.19;19.14;17.96;18.39;22.15;24.26;23.48;25.14;22.0;21.77;19.67;17.28;17.05;16.1;15.2;15.95;16.93;17.68;15.56;20.71;26.81;28.26;31.08;32.06;29.87;15.72;16.38;16.85;15.06;16.58;16.3;15.6;15.64;14.0;16.66;19.01;11.87;19.86;15.88;16.26;16.95;15.61;17.24;16.24;16.09;14.49;48.08;50.01;50.51;50.72;50.58;53.37;56.22;57.13;55.18;53.11;53.07;53.2;52.89;52.57;53.12;52.33;50.72;52.24;50.86;49.59;46.55;48.1;44.57;53.53;53.38;52.97;53.85;53.94;53.96;53.73;42.13;41.47;41.56;41.1;40.66;40.44;36.1;35.47;29.82;35.27;33.05;32.65;30.38;32.23;33.64;30.4;32.41;28.55;26.9;26.28;25.63;25.06;22.57;23.48;19.29;25.66;22.61;24.18;26.24;25.98;26.07;27.17;24.3;23.47;22.15;20.43;24.32;29.44;33.44;34.16;39.01;19.73;20.64;20.22;20.0;20.69;20.85;19.74;23.91;18.54;18.03;17.97;18.31;17.37;18.7;17.63;17.56;18.83;18.69;17.02;19.38;23.44;18.17;29.57;17.06;16.42;15.16;16.58;14.21;15.46;17.37;13.56;13.67;18.26;15.35;14.21;14.94;13.01;16.34;14.82;18.25;13.04;14.29;14.56;15.41;15.05;15.71;15.64;19.33;14.9;13.89;13.38;11.91;15.32;15.92;15.9;16.3;12.53;13.68;13.61;14.48;13.65;13.74;13.48;14.51;15.44;14.45;15.36;13.2;9.76;14.98;16.96;17.92;18.57;16.3;20.63;26.95;21.53;26.86;28.02;29.85;30.52;28.97;27.46;35.46;35.72;37.36;36.7;35.05;31.94;30.79;31.94;30.86;31.65;29.62;33.19;29.46;30.09;39.19;41.41;42.99;43.36;41.4;13.53;13.56;13.94;15.5;13.14;14.39;14.79;12.59;18.95;18.89;18.09;16.21;37.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VI7_A:ALA.89-.;3VI7_A:ASP.92-.;3VI7_A:THR.93-.;3VI7_A:ASP.95-.;3VI7_A:ASP.96-.;3VI7_A:PHE.97-.;3VI7_D:TYR.7-.;3VI7_D:PHE.8-.;3VI7_D:MET.10-.;3VI7_D:ARG.11-.;3VI7_D:GLY.12-.;3VI7_D:ARG.13-.;3VI7_D:ALA.14-.;3VI7_D:ILE.16-.;3VI7_D:ILE.17-.;3VI7_D:GLN.35-.;3VI7_D:TRP.38-.;3VI7_D:PRO.39-.;3VI7_D:LYS.42-.;3VI7_D:LEU.45-.;3VI7_D:PHE.47-.;3VI7_D:GLY.48-.;3VI7_D:LYS.49-.;3VI7_D:ILE.50-.;3VI7_D:PRO.51-.;3VI7_D:ILE.52-.;3VI7_D:HIS.61-.;3VI7_D:GLN.62-.;3VI7_D:SER.63-.;3VI7_D:LEU.64-.;3VI7_D:ALA.65-.;3VI7_D:ILE.66-.;3VI7_D:ASP.95-.;3VI7_D:SER.99-.;3VI7_D:TRP.103-.;3VI7_D:ALA.104-.;3VI7_D:TYR.151-.;3VI7_L:CA..-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 17.31;26.07;24.32;27.17;19.22;27.15;30.69;36.7;29.52;36.69;40.12;40.28;37.72;39.08;37.41;44.31;45.87;50.21;51.2;50.62 17.309999465942383;26.06999969482422;24.31999969482422;27.170000076293945;19.220001220703125;27.149999618530273;30.690000534057617;36.70000076293945;29.520000457763672;36.689998626708984;40.119998931884766;40.28000259399414;37.720001220703125;39.08000183105469;37.40999984741211;44.30999755859375;45.869998931884766;50.209999084472656;51.20000076293945;50.619998931884766 17.414999961853027;17.969999313354492;17.339999198913574;16.93000030517578;17.270000457763672;19.65999984741211;19.73500156402588;22.114999771118164;24.31999969482422;22.84000015258789;26.06999969482422;27.170000076293945;26.06999969482422;24.530000686645508;24.31999969482422;32.065001487731934;36.689998626708984;35.470001220703125;40.119998931884766;30.780000686645508 False 20.0 20.0 0.0 0.3546018600463867 2.876837730407715 2.0 0.2334 0.174 6.98 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.61 0.76 7479.0 1.9461404465994665 23.00938901449847 19.61000061035156 2.0 2.0 ? 3VI7 True 0.0594 False False 3VI7_GSH_K 3vi7 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi7__1__1.A_1.D__1.K 3vi7 1 artifact 17 12 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K D 2 3vi7__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 -5.7322500000000005;6.336900000000001;63.77805000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.P D 5 1.D_13_12;1.D_64_63;1.D_63_62;1.D_50_49;1.D_49_48;1.D_42_41;1.D_62_61;1.A_96_95 1.A_92_91;1.A_96_95;1.D_7_6;1.D_8_7;1.D_13_12;1.D_38_37;1.D_42_41;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98 15.0 3.06 18.0 1.83 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.13', '8.31'] ['1.41', '1.39'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['93', '639', '7200', '34', '655', '241'] ['110.30', '113.38', '124.09', '114.19', '121.37', '113.06'] ['2.38', '3.41', '2.27', '1.12', '2.48', '3.08'] ['0.01', '0.02', '0.01', '2.87', '0.09', '1.14'] ['2.03', '2.28', '-3.14', '-5.32', '2.16', '-2.21'] ['115.13', '121.14', '116.96', '108.22', '126.73', '106.25'] ['C1'] ['2.27'] ['0.48'] ['66'] Fail GSH -1317162 116 3VI7__I__GSH 0.945 0.107 29.39 1.0 20.0 1.0 C 600.0 I 2.0 . True 0.071;0.073;0.069;0.066;0.064;0.097;0.115;0.097;0.103;0.067;0.13;0.088;0.075;0.08;0.285;0.138;0.178;0.14;0.162;0.097;0.117;0.102;0.092;0.063;0.075;0.078;0.06;0.063;0.081;0.074;0.066;0.073;0.12;0.112;0.153;0.08;0.064 -0.838;-0.906;-0.933;-1.012;-1.043;-0.438;-0.11;-0.468;-0.656;-0.815;-0.257;-0.522;-1.088;-0.986;2.105;0.545;1.047;-0.3;0.675;-0.481;0.029;-0.821;-0.74;-0.967;-1.088;-0.772;-1.233;-1.01;-0.958;-0.783;-1.273;-0.906;-0.036;-0.05;0.686;-0.797;nan 0.982;0.979;0.972;0.977;0.98;0.961;0.96;0.964;0.961;0.966;0.922;0.973;0.966;0.965;0.818;0.908;0.911;0.908;0.895;0.964;0.973;0.976;0.971;0.976;0.971;0.973;0.988;0.991;0.974;0.976;0.983;0.97;0.956;0.869;0.873;0.973;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.71;11.49;11.2;11.83;11.49;8.9;9.83;9.7;12.59;8.52;12.97;15.57;11.02;10.47;10.68;11.31;10.62;9.87;13.63;11.39;9.87;11.65;11.82;12.26;11.13;14.14;18.18;14.36;12.02;13.37;13.82;14.65;14.07;16.85;17.75;13.47;19.27;19.62;19.57;20.42;18.81;18.78;15.96;17.93;18.81;21.02;18.36;15.54;20.56;21.35;23.37;22.23;22.61;24.13;26.63;25.17;25.84;28.01;29.11;22.09;21.08;19.13;20.03;20.52;27.45;31.35;36.34;18.93;17.12;16.45;16.19;15.53;17.65;18.51;20.4;18.69;19.57;14.7;15.43;16.37;17.75;15.87;17.19;16.12;15.96;17.33;16.74;19.89;28.98;35.55;33.78;24.85;34.04;14.3;14.4;16.19;17.7;17.08;14.38;14.14;15.9;15.79;14.15;12.41;8.15;12.37;14.32;14.68;15.58;16.84;14.61;16.41;13.89;10.48;44.39;45.75;45.87;46.73;46.07;49.16;52.67;52.19;52.87;43.74;43.92;44.78;44.55;43.23;41.48;42.89;38.94;43.13;40.05;37.28;38.5;37.99;37.76;45.43;45.38;45.48;46.22;45.62;44.96;45.42;36.89;36.88;37.52;37.92;36.44;34.57;33.42;35.49;33.32;31.93;30.33;29.82;28.21;30.21;32.29;35.41;31.79;23.52;21.74;20.8;20.34;22.22;20.61;19.52;19.0;20.46;17.63;17.94;21.12;20.61;20.85;21.31;19.23;19.74;18.88;18.01;18.6;23.53;28.34;30.16;32.54;17.66;18.47;16.45;17.29;18.16;20.33;20.57;24.89;15.84;15.73;16.52;16.42;16.52;14.05;16.41;16.13;17.07;18.14;18.38;18.47;18.6;14.78;27.81;17.07;15.74;14.05;13.32;15.67;17.23;17.82;15.77;16.43;17.13;12.43;12.07;11.83;11.23;12.23;11.34;13.21;12.75;11.48;10.87;13.79;14.07;15.59;13.27;17.68;12.41;11.72;12.42;11.57;12.32;13.94;17.6;10.86;11.31;10.36;11.55;14.52;11.72;11.65;11.71;12.43;12.48;10.2;11.74;10.12;13.63;14.71;15.02;17.19;17.97;15.71;19.63;24.42;20.29;23.41;27.25;27.37;28.07;26.16;29.99;37.74;40.22;42.42;42.33;40.1;37.32;34.05;35.57;34.69;36.18;34.27;33.79;32.61;34.97;45.28;48.34;50.67;51.77;47.53;11.18;11.31;12.52;11.43;13.4;14.01;15.84;12.53;15.87;13.71;19.04;17.49;43.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VI7_B:ALA.89-.;3VI7_B:ASP.92-.;3VI7_B:THR.93-.;3VI7_B:ASP.95-.;3VI7_B:ASP.96-.;3VI7_C:TYR.7-.;3VI7_C:PHE.8-.;3VI7_C:MET.10-.;3VI7_C:ARG.11-.;3VI7_C:GLY.12-.;3VI7_C:ARG.13-.;3VI7_C:ALA.14-.;3VI7_C:ILE.16-.;3VI7_C:ILE.17-.;3VI7_C:GLN.35-.;3VI7_C:TRP.38-.;3VI7_C:PRO.39-.;3VI7_C:LYS.42-.;3VI7_C:LEU.45-.;3VI7_C:PHE.47-.;3VI7_C:GLY.48-.;3VI7_C:LYS.49-.;3VI7_C:ILE.50-.;3VI7_C:PRO.51-.;3VI7_C:ILE.52-.;3VI7_C:HIS.61-.;3VI7_C:GLN.62-.;3VI7_C:SER.63-.;3VI7_C:LEU.64-.;3VI7_C:ALA.65-.;3VI7_C:ILE.66-.;3VI7_C:ASP.95-.;3VI7_C:SER.99-.;3VI7_C:TRP.103-.;3VI7_C:ALA.104-.;3VI7_C:TYR.151-.;3VI7_J:CA..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 18.82;21.65;20.72;24.29;14.21;19.65;25.17;26.89;28.37;28.18;31.71;33.57;26.64;32.41;35.01;38.51;39.15;41.53;41.09;40.32 18.81999969482422;21.649999618530273;20.720001220703125;24.290000915527344;14.210000038146973;19.649999618530273;25.170000076293945;26.889999389648438;28.369998931884766;28.18000030517578;31.71000099182129;33.56999969482422;26.64000129699707;32.40999984741211;35.0099983215332;38.5099983215332;39.14999771118164;41.529998779296875;41.09000015258789;40.31999969482422 16.265000343322754;16.520000457763672;16.494999885559082;16.420000076293945;16.469999313354492;17.90000057220459;18.25999927520752;19.740001678466797;20.849998474121094;20.34000015258789;24.56999969482422;25.84000015258789;22.59000015258789;22.610000610351562;21.184999465942383;28.260000228881836;31.385000228881836;30.609999656677246;33.3700008392334;31.059999465942383 False 20.0 20.0 0.0 0.3349533081054687 2.876837730407715 2.0 0.2334 0.174 6.98 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.61 0.76 7479.0 1.9461404465994665 23.00938901449847 19.61000061035156 2.0 2.0 ? 3VI7 True 0.0594 False False 3VI7_GSH_I 3vi7 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi7__2__1.B_1.C__1.I 3vi7 2 artifact 18 13 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.I C 2 3vi7__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 16.3096;-12.84795;28.908499999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 13 1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.O C 5 1.C_13_12;1.C_64_63;1.C_63_62;1.C_50_49;1.C_49_48;1.C_42_41;1.C_62_61;1.B_96_95;1.B_92_91 1.B_92_91;1.B_96_95;1.C_7_6;1.C_8_7;1.C_10_9;1.C_12_11;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94 15.0 2.97 18.0 1.28 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.86', '8.22'] ['1.41', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1'] ['639', '7200', '372'] ['113.38', '124.09', '113.04'] ['3.41', '2.27', '2.23'] ['0.01', '0.04', '0.01'] ['3.02', '-2.28', '-2.58'] ['123.67', '118.91', '107.28'] Fail GSH -1332819 24 3I69__I__GSH 0.868 0.186 78.56 1.0 20.0 1.0 B 5102.0 I 2.0 . True 0.149;0.143;0.145;0.126;0.16;0.196;0.152;0.13;0.107;0.116;0.092;0.095;0.12;0.108;0.146;0.13;0.148;0.136;0.139;0.159;0.144;0.114;0.115;0.128;0.122;0.112;0.136;0.134;0.109;0.152;0.128;0.115;0.142;0.117;0.147;0.123;0.129;0.169;0.178 -0.195;-0.358;0.26;-0.08;0.212;0.254;-0.152;-0.059;-0.508;-0.383;-1.014;-0.548;-0.612;-0.508;0.013;-0.293;-0.21;-0.182;0.051;0.026;-0.191;-0.485;-0.266;-0.139;-0.335;-0.653;0.035;-0.411;-0.383;0.125;-0.33;-0.729;-0.062;-0.342;0.202;-0.195;-0.203;0.442;0.787 0.952;0.942;0.943;0.986;0.968;0.932;0.962;0.949;0.951;0.96;0.971;0.957;0.958;0.965;0.971;0.974;0.948;0.965;0.949;0.898;0.949;0.98;0.959;0.951;0.972;0.961;0.971;0.956;0.981;0.965;0.96;0.97;0.96;0.961;0.951;0.926;0.95;0.908;0.9 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.86;42.41;42.43;42.87;43.32;45.61;48.22;51.94;51.24;51.2;51.02;39.27;40.32;40.96;42.8;40.42;39.33;39.05;49.4;37.36;41.68;42.24;42.75;42.37;41.5;41.51;41.08;40.53;38.93;42.87;44.08;43.92;45.27;45.73;46.09;47.1;45.36;54.17;53.64;51.97;50.63;54.02;55.44;58.51;59.67;60.29;46.57;46.42;45.84;44.85;46.08;46.85;46.31;47.37;46.0;47.74;48.0;45.28;45.38;45.0;46.94;44.92;45.99;46.91;46.92;48.02;46.57;46.7;45.21;40.66;40.12;41.29;39.58;39.97;38.47;36.46;37.32;36.27;36.72;34.32;33.82;41.88;43.29;44.54;45.92;42.64;43.14;43.33;43.74;41.78;44.65;43.5;43.58;43.28;44.16;46.16;42.38;41.59;39.96;35.81;33.94;35.28;35.14;43.47;43.29;43.99;44.58;42.53;41.88;43.04;41.09;41.97;42.63;43.22;45.21;46.83;48.89;46.26;42.96;42.26;40.95;39.77;41.75;41.47;41.64;42.96;49.75;50.32;51.33;51.86;50.47;50.88;49.27;48.77;46.92;46.73;47.24;47.08;45.45;44.48;41.19;42.2;48.28;48.66;48.77;47.61;49.71;50.79;53.78;56.07;58.19;60.79;58.36;45.56;43.58;44.35;42.79;42.61;40.38;31.89;37.07;45.11;44.65;45.57;45.37;44.06;42.93;43.06;40.78;41.1;42.88;42.82;46.8;47.55;48.0;48.11;47.4;47.67;49.31;49.18;51.3;48.44;48.02;46.34;45.32;49.89;51.93;53.93;55.53;51.79;45.0;44.16;44.17;43.27;43.9;43.64;42.65;44.7;44.25;43.79;44.62;44.43;44.96;44.52;43.6;42.94;41.94;42.07;42.8;42.22;40.95;39.62;37.98;37.42;39.42;39.98;36.56;32.34;33.25;38.62;39.76;39.56;39.84;39.62;38.99;39.03;36.34;44.68;40.15;40.24;40.47;41.76;39.75;43.67;36.59;39.77;39.68;41.67;40.06;38.98;36.7;35.21;35.29;34.55;34.74;32.72;41.44;41.78;42.37;43.61;41.07;41.52;41.27;40.49;41.74;41.82;43.09;42.44;42.3;39.44;39.09;39.63;37.96;39.08;38.84;35.81;39.11;51.95;53.54;54.18;54.26;54.0;56.95;58.89;58.86;62.6;51.61;51.93;52.77;53.28;52.03;51.77;49.2;50.53;53.31;54.56;54.95;53.37;55.51;56.46;59.39;59.75;65.3;66.79;68.71;68.49;66.69;65.56;64.31;66.68;64.58;66.1;65.65;63.05;62.31;62.44;63.02;61.83;60.18;58.06;59.25;58.0;58.67;57.42;57.67;59.22;58.79;59.94;59.45;58.34;56.45;56.31;68.87;68.68;69.31;69.46;68.43;68.4;67.53;68.17;71.16;72.55;74.53;73.95;72.42;71.36;71.13;70.11;69.85;69.16;69.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;12;13;8;9;12 11;9;4;5;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;12;7;8;11 11;9;4;5;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;12;7;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I69_A:ARG.69-.;3I69_A:GLU.97-.;3I69_A:GLY.98-.;3I69_A:ALA.100-.;3I69_A:ASP.101-.;3I69_A:LYS.127-.;3I69_A:ARG.131-.;3I69_A:TYR.132-.;3I69_B:TYR.9-.;3I69_B:PHE.10-.;3I69_B:ARG.13-.;3I69_B:GLY.14-.;3I69_B:ARG.15-.;3I69_B:MET.16-.;3I69_B:ILE.35-.;3I69_B:LEU.41-.;3I69_B:ARG.45-.;3I69_B:LEU.50-.;3I69_B:PHE.52-.;3I69_B:GLN.53-.;3I69_B:GLN.54-.;3I69_B:VAL.55-.;3I69_B:PRO.56-.;3I69_B:MET.57-.;3I69_B:VAL.66-.;3I69_B:GLN.67-.;3I69_B:THR.68-.;3I69_B:ARG.69-.;3I69_B:ALA.70-.;3I69_B:ILE.71-.;3I69_B:LEU.72-.;3I69_B:GLU.104-.;3I69_B:ILE.107-.;3I69_B:MET.108-.;3I69_B:PHE.111-.;3I69_B:TYR.212-.;3I69_B:VAL.216-.;3I69_B:ILE.219-.;3I69_B:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 78.78;77.26;75.91;73.07;75.43;77.18;77.17;78.21;77.7;79.48;80.42;80.39;80.16;80.91;80.51;81.07;80.71;79.49;77.97;79.48 78.77999877929688;77.25999450683594;75.91000366210938;73.06999969482422;75.43000030517578;77.18000030517578;77.16999816894531;78.20999908447266;77.69999694824219;79.4800033569336;80.41999816894531;80.38999938964844;80.15999603271484;80.91000366210938;80.51000213623047;81.06999969482422;80.70999908447266;79.48999786376953;77.97000122070312;79.4800033569336 43.045000076293945;44.25;43.06500053405762;42.950002670288086;41.880001068115234;45.31999969482422;45.209999084472656;46.26000213623047;48.27499961853027;46.41000175476074;48.010000228881836;48.0;47.400001525878906;48.1099967956543;46.82999801635742;49.165000915527344;51.93000030517578;53.94000244140625;55.44000244140625;55.48500061035156 False 20.0 20.0 0.0 0.4544970989227295 0.959104299545288 2.38 0.29 0.23 6.06 0.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.33 2.11 14543.0 1.5912811014045691 57.371692810111135 54.42000198364258 2.38 2.3 ? 3I69 True 0.0599999999999999 False False 3I69_GSH_I 3i69 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.38 3i69__1__1.A_1.B__1.I 3i69 1 artifact 20 12 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.I B 2 3i69__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -28.26645;4.1137999999999995;33.06155 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.K;1.L A;B 3;3 1.A_127_125;1.A_131_129;1.B_68_66;1.B_67_65;1.B_54_52;1.B_15_13;1.B_45_43;1.B_69_67;1.B_55_53 1.A_97_95;1.A_101_99;1.A_127_125;1.A_131_129;1.B_9_7;1.B_10_8;1.B_15_13;1.B_41_39;1.B_45_43;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_216_214;1.B_220_218 15.0 0.33 12.0 0.48 15.0 ['N2,CA2,CB2,SG2'] ['117'] ['26.57'] ['18.57'] ['5.68'] ['2.56'] ['-40.82'] Fail GSH -1332820 25 3I69__J__GSH 0.883 0.209 72.79 1.0 20.0 1.0 D 5104.0 J 2.0 . 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40.27;40.14;39.84;38.45;40.48;42.52;45.32;47.07;44.01;41.78;44.92;42.64;43.12;43.31;41.42;44.04;43.97;46.46;50.05;48.76;43.41;44.93;45.22;44.6;47.6;47.6;47.25;47.69;45.32;49.08;48.91;50.18;51.14;48.69;48.04;47.46;44.24;51.71;51.72;51.12;49.68;51.63;52.26;53.2;51.94;58.53;58.06;57.26;57.51;58.64;59.34;60.79;61.35;60.77;47.96;47.85;46.76;45.76;47.72;47.58;49.13;48.2;47.97;49.26;48.58;46.2;46.46;46.7;47.75;45.96;46.73;46.04;47.89;45.41;45.65;46.09;42.15;45.84;44.64;44.76;43.97;43.32;37.59;35.28;37.1;35.35;36.65;35.24;38.17;46.26;47.74;48.34;47.12;48.16;52.0;53.61;53.07;53.7;53.34;53.38;47.53;47.26;47.75;50.59;47.1;47.1;44.84;42.89;37.64;39.03;35.47;47.06;45.88;45.38;44.15;45.42;45.74;44.96;45.02;45.32;45.14;46.25;47.63;49.0;48.34;46.97;45.51;44.42;43.32;43.29;44.18;43.49;45.68;45.19;55.16;55.67;56.7;57.18;55.42;54.42;51.65;54.51;56.69;55.7;55.69;55.21;54.57;52.26;50.71;51.2;56.12;56.68;55.91;54.94;57.6;60.11;61.62;62.95;63.72;62.6;62.74;45.74;44.42;43.57;43.02;43.85;44.16;43.97;43.81;43.49;45.57;47.88;49.85;44.96;43.03;45.41;42.76;44.63;43.78;44.75;48.88;49.11;49.7;49.94;49.64;48.99;50.8;53.71;50.72;50.19;50.39;49.81;49.85;51.6;52.25;53.37;54.87;53.53;49.78;49.03;48.91;48.44;49.62;50.37;49.37;47.58;46.51;44.77;42.72;47.13;48.71;47.61;44.75;45.13;44.76;45.34;46.14;46.2;49.27;47.29;43.63;44.18;45.41;46.67;43.4;43.12;43.14;45.79;46.43;46.4;46.94;47.69;49.82;51.58;51.25;53.61;45.47;45.87;45.65;45.73;46.08;49.22;45.66;44.86;43.06;43.77;45.45;41.76;39.22;41.15;40.58;44.14;44.48;45.16;42.61;41.79;41.88;42.63;41.4;38.76;37.7;38.77;37.39;36.14;35.89;36.73;31.29;37.2;37.35;37.6;39.33;37.01;33.27;29.17;32.4;52.28;54.42;55.96;57.17;53.61;55.88;57.5;56.49;58.67;57.21;58.31;59.23;57.52;58.8;58.48;56.07;58.9;60.6;61.97;61.48;61.47;63.52;66.22;71.65;70.56;68.04;69.0;69.82;68.74;68.9;68.44;68.8;66.91;67.83;66.61;66.7;72.1;72.29;72.69;72.59;72.16;71.71;71.71;71.36;72.0;71.42;71.12;70.45;77.77;77.56;77.88;78.06;77.47;76.28;77.39;78.42;77.49;77.78;78.25;76.59;76.19;76.21;74.89;77.97;77.57;76.92;75.7;77.89;78.26;78.23;78.77;78.62;78.36;78.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;12;13;8;9;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;12;7;8;11 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;12;7;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I69_C:ARG.69-.;3I69_C:GLU.97-.;3I69_C:GLY.98-.;3I69_C:ALA.100-.;3I69_C:ASP.101-.;3I69_C:LEU.102-.;3I69_C:LYS.127-.;3I69_C:ARG.131-.;3I69_C:TYR.132-.;3I69_D:TYR.9-.;3I69_D:PHE.10-.;3I69_D:ARG.13-.;3I69_D:GLY.14-.;3I69_D:ARG.15-.;3I69_D:MET.16-.;3I69_D:ILE.35-.;3I69_D:LEU.41-.;3I69_D:ARG.45-.;3I69_D:LEU.50-.;3I69_D:PHE.52-.;3I69_D:GLN.53-.;3I69_D:GLN.54-.;3I69_D:VAL.55-.;3I69_D:PRO.56-.;3I69_D:MET.57-.;3I69_D:VAL.66-.;3I69_D:GLN.67-.;3I69_D:THR.68-.;3I69_D:ARG.69-.;3I69_D:ALA.70-.;3I69_D:ILE.71-.;3I69_D:LEU.72-.;3I69_D:GLU.104-.;3I69_D:ILE.107-.;3I69_D:MET.108-.;3I69_D:PHE.111-.;3I69_D:TYR.212-.;3I69_D:VAL.216-.;3I69_D:ILE.219-.;3I69_D:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 73.65;73.59;72.13;69.03;70.11;74.26;74.85;74.27;74.05;74.54;74.63;73.15;73.64;74.8;76.62;72.44;71.3;70.16;68.91;69.73 73.6500015258789;73.58999633789062;72.12999725341797;69.02999877929688;70.11000061035156;74.25999450683594;74.85000610351562;74.2699966430664;74.05000305175781;74.54000091552734;74.62999725341797;73.1500015258789;73.63999938964844;74.80000305175781;76.6199951171875;72.44000244140625;71.30000305175781;70.15999603271484;68.91000366210938;69.72999572753906 46.46000289916992;47.295000076293945;46.5099983215332;46.44500160217285;46.400001525878906;48.90999984741211;49.01499938964844;49.619998931884766;51.25;49.849998474121094;51.20000076293945;51.599998474121094;50.54999923706055;50.954999923706055;53.204999923706055;53.369998931884766;61.19499969482422;53.454999923706055;60.1099967956543;51.92499923706055 False 20.0 20.0 0.0 0.4643855094909668 0.959104299545288 2.38 0.29 0.23 6.06 0.29 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.33 2.11 14543.0 1.5912811014045691 57.371692810111135 54.42000198364258 2.38 2.3 ? 3I69 True 0.0599999999999999 False False 3I69_GSH_J 3i69 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.38 3i69__2__1.C_1.D__1.J 3i69 2 artifact 20 12 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.J D 2 3i69__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -34.393449999999994;-13.567999999999998;85.3151 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 12 1.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.N D 3 1.C_127_125;1.C_131_129;1.C_101_99;1.D_68_66;1.D_67_65;1.D_54_52;1.D_15_13;1.D_45_43;1.D_69_67;1.D_55_53 1.C_97_95;1.C_101_99;1.C_127_125;1.C_131_129;1.D_9_7;1.D_10_8;1.D_15_13;1.D_41_39;1.D_45_43;1.D_52_50;1.D_53_51;1.D_54_52;1.D_55_53;1.D_56_54;1.D_66_64;1.D_67_65;1.D_68_66;1.D_69_67;1.D_107_105;1.D_220_218 15.0 0.35 12.0 1.23 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.27'] ['39.67'] ['5.15'] ['3.45'] ['160.06'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['2.41'] ['3.71'] ['117.58'] Fail GSH -1334760 326 2YAN__J__GSH 0.978 0.068 28.92 1.0 20.0 1.0 A 1341.0 J 6.0 . True 0.078;0.064;0.097;0.073;0.077;0.08;0.159;0.039 -0.991;-0.711;-0.091;-0.745;-1.006;-0.753;nan;nan 0.971;0.984;0.951;0.97;0.966;0.968;0.765;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.88;35.89;33.83;31.29;36.45;42.42;48.06;52.05;51.02;34.3;33.45;32.02;32.69;35.32;35.28;30.5;30.25;28.57;26.69;27.73;27.14;27.35;24.55;28.84;31.82;36.37;33.33;40.68;37.65;40.22;28.92;29.68;30.08;30.21;31.28;32.04;34.86;37.82;38.4;29.0;28.23;27.62;27.22;29.26;32.02;37.55;39.27;45.05;36.13;40.84;35.08;44.53;61.49 [False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;. 10;7;5;12;10;10;4;1 9;6;4;11;9;9;4;1 9;6;4;11;9;9;4;1 A;A;A;A;A;A;M;I L;L;P;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True 2YAN_A:LYS.31-.;2YAN_A:CYS.32-.;2YAN_A:GLY.33-.;2YAN_A:PHE.34-.;2YAN_A:LYS.36-.;2YAN_A:GLN.37-.;2YAN_E:EDO..-.;2YAN_G:FE..-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 25.31;24.95;25.12;25.06;23.44;26.73;26.06;23.29;25.99;26.13;28.26;28.15;28.05;30.88;32.96;31.38;35.0;38.21;37.66;35.68 25.309999465942383;24.94999885559082;25.1200008392334;25.059999465942383;23.440000534057617;26.73000144958496;26.059999465942383;23.290000915527344;25.989999771118164;26.130001068115234;28.260000228881836;28.149999618530273;28.049999237060547;30.8799991607666;32.96000289916992;31.3799991607666;35.0;38.209999084472656;37.65999984741211;35.68000030517578 26.130001068115234;28.049999237060547;26.935001373291016;26.130001068115234;26.130001068115234;29.380000114440918;31.1299991607666;32.96000289916992;32.96000289916992;32.18499946594238;32.689998626708984;32.96000289916992;31.1299991607666;32.96000289916992;33.7599983215332;33.56999969482422;33.689998626708984;32.96000289916992;32.96000289916992;33.32500076293945 False 20.0 20.0 0.0 0.049210786819458 0.8004262447357178 1.9 0.2124 0.1849 5.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 4.76 2018.0 1.3038733228133264 38.91520155461367 35.92000198364258 1.9 1.9 2.00 2YAN True 0.0274999999999999 False False 2YAN_GSH_J 2yan 2011-02-23 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.9 2yan__1__1.A__1.E_1.J 2yan 1 artifact 6 2 1.A A 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.A A 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.E;1.J A;A 2;6 2yan__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 17.138650000000002;-43.49165000000001;23.2849 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:J:SG2;GSH:N:SG2;CYS:B:SG;CYS:A:SG False True True 0 2 0 1.A A 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.O;1.E A;A 7;2 1.A_32_31;1.A_33_32 14.0 2.68 18.0 1.23 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '7.11'] ['1.38', '1.37'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '34', '303'] ['111.28', '114.19', '112.74'] ['1.43', '1.12', '3.47'] ['1.02', '0.58', '0.40'] ['-2.40', '-2.25', '2.41'] ['107.87', '111.67', '121.13'] Fail GSH -1334762 328 2YAN__N__GSH 0.843 0.334 73.34 1.0 20.0 1.0 B 1338.0 N 6.0 . True 0.067;0.082;0.039;0.136;0.05;0.117;0.082;0.085;0.119;0.08;0.167;0.111;0.056;0.086;0.142;0.21 -1.049;-0.933;-1.283;-0.147;-0.93;0.276;-0.486;-0.675;0.16;-0.72;0.363;-0.319;-0.969;-0.388;0.687;nan 0.939;0.948;0.986;0.941;0.965;0.939;0.962;0.957;0.944;0.953;0.927;0.911;0.972;0.961;0.978;0.795 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.58;30.84;31.98;32.95;30.35;33.47;37.81;36.35;40.02;29.54;31.8;31.18;30.39;32.91;33.98;38.64;40.94;41.6;28.64;29.53;31.17;32.55;28.37;32.57;35.33;35.92;38.46;36.06;41.38;47.16;50.83;55.88;33.59;34.07;33.46;31.94;33.41;33.74;31.89;30.32;34.95;38.89;39.85;46.53;45.12;48.96;48.25;30.8;30.62;28.78;28.67;32.02;37.83;26.99;28.28;27.31;25.67;29.22;32.64;39.21;37.5;38.28;30.62;33.35;35.34;35.46;32.28;32.12;33.1;33.79;36.24;40.21;41.57;44.13;40.87;42.59;46.46;46.9;43.31;44.03;42.03;40.57;47.58;52.58;53.56;56.1;58.88;34.62;33.52;33.35;32.63;35.74;35.49;39.85;44.18;49.83;50.68;50.84;33.83;34.04;31.8;32.27;35.05;35.21;37.69;31.46;28.81;28.98;29.03;29.91;28.95;30.29;30.79;27.6;30.78;30.76;30.49;26.24;26.77;26.3;28.2;25.67;24.66;26.05;60.66;57.75;62.5;62.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;10;6;10;5;12;7;10;9;9;10;12;8;13;8;4 9;9;5;9;4;11;6;9;8;8;9;11;7;12;7;4 9;9;5;9;4;11;6;9;8;8;9;11;7;12;7;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2YAN_A:GLU.91-.;2YAN_B:LYS.24-.;2YAN_B:ALA.30-.;2YAN_B:LYS.31-.;2YAN_B:GLY.33-.;2YAN_B:PHE.34-.;2YAN_B:SER.35-.;2YAN_B:GLN.37-.;2YAN_B:ILE.54-.;2YAN_B:LEU.55-.;2YAN_B:GLU.58-.;2YAN_B:ARG.61-.;2YAN_B:THR.72-.;2YAN_B:TYR.73-.;2YAN_B:PRO.74-.;2YAN_M:EDO..-. 0.0 0.0 2.0 0.0 0.0 False False N . 6.0 20.0 20.0 0.0 False 76.53;75.97;75.24;76.33;73.79;75.82;74.56;73.15;72.37;70.72;68.76;71.79;73.22;64.99;56.48;74.41;76.7;78.21;79.48;78.33 76.52999877929688;75.97000122070312;75.23999786376953;76.33000183105469;73.78999328613281;75.81999969482422;74.55999755859375;73.1500015258789;72.37000274658203;70.7199935913086;68.75999450683594;71.78999328613281;73.2199935913086;64.98999786376953;56.480003356933594;74.41000366210938;76.69999694824219;78.20999908447266;79.4800033569336;78.33000183105469 47.15999984741211;50.7549991607666;47.15999984741211;48.494998931884766;41.56999969482422;50.82999801635742;47.15999984741211;56.180002212524414;50.84000015258789;53.36000061035156;46.529998779296875;47.38999938964844;59.220001220703125;46.125;40.94000244140625;45.119998931884766;46.529998779296875;52.72000312805176;59.94000053405762;47.38999938964844 False 20.0 20.0 0.0 0.0902137756347656 0.8004262447357178 1.9 0.2124 0.1849 5.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 4.76 2018.0 1.3038733228133264 38.91520155461367 35.92000198364258 1.9 1.9 2.00 2YAN True 0.0274999999999999 False False 2YAN_GSH_N 2yan 2011-02-23 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.9 2yan__2__1.B__1.M_1.N 2yan 2 artifact 13 10 1.B B 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.B B 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.M;1.N B;B 2;6 2yan__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 36.952;-55.3849;5.680549999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:J:SG2;GSH:N:SG2;CYS:B:SG;CYS:A:SG False True True 4 7 8 1.B_61_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_24_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_24_type:hydrophobic_contacts;1.B_24_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.B_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.B_31_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.B B 1 105 CATH__3.40.30.10,Pfam__PF00462,UniProt__O76003 1.P;1.M B;B 7;2 1.B_61_60;1.B_31_30;1.B_73_72;1.B_24_23 1.B_24_23;1.B_31_30;1.B_32_31;1.B_33_32;1.B_34_33;1.B_55_54;1.B_61_60 14.0 3.16 18.0 1.61 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '47', '367', '928', '1831', '116', '843', '285', '285'] ['78.48', '84.27', '68.33', '45.87', '49.87', '68.46', '65.65', '76.66', '49.58', '108.65', '109.13'] ['17.02', '18.41', '44.45', '20.21', '13.95', '3.81', '3.59', '38.47', '35.69', '41.18', '42.22'] ['32.85', '1.28', '15.46', '0.21', '6.96', '47.19', '38.28', '6.50', '2.71', '7.78', '3.76'] ['0.00', '0.59', '0.00', '2.13', '0.54', '0.00', '0.00', '2.59', '3.20', '1.40', '1.40'] ['102.30', '-75.95', '25.01', '-95.35', '-105.88', '-105.23', '71.46', '158.71', '-50.28', '139.13', '-40.35'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.08', '9.22'] ['1.41', '1.41'] ['O12,C1,O11', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '1899', '34', '303'] ['124.09', '122.95', '114.19', '112.74'] ['2.27', '1.69', '1.12', '3.47'] ['0.00', '0.00', '3.14', '0.15'] ['-2.17', '-2.05', '-5.55', '2.29'] ['119.17', '119.49', '107.95', '120.70'] ['HG13', 'HG13', 'SG2', 'SG2', 'HN11'] ['2.12', '1.65', '2.44', '3.02', '1.69'] ['0.64', '0.60', '0.58', '0.47', '0.40'] ['1', '2', '3', '4', '5'] Fail GSH -1357001 40 5T37__C__GSH 0.976 0.075 13.36 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.056;0.074;0.069;0.078;0.082;0.08;0.088;0.105;0.111;0.099;0.053;0.076;0.086;0.073;0.058;0.052;0.064;0.058;0.06;0.06;0.075;0.098;0.233 -0.995;-0.61;-0.779;-0.257;-0.261;-0.373;-0.294;-0.328;0.417;-0.28;-0.802;-0.344;-0.152;-0.647;-0.962;-0.85;-0.783;-0.735;-0.778;-0.691;-0.648;nan;nan 0.982;0.978;0.981;0.986;0.978;0.98;0.982;0.981;0.965;0.969;0.981;0.964;0.939;0.965;0.978;0.963;0.973;0.974;0.977;0.973;0.979;0.919;0.731 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9891304347826086;1.0 12.23;12.47;12.69;11.63;13.56;12.98;13.85;16.34;17.23;15.14;14.71;12.22;11.92;10.44;10.18;12.22;16.19;15.85;16.61;9.52;9.91;10.45;11.82;9.98;10.2;11.29;13.97;15.25;13.26;15.65;10.04;10.13;10.7;9.91;10.38;9.73;10.03;10.67;11.85;9.67;11.95;11.38;13.03;9.64;12.01;8.29;9.54;10.11;11.06;9.78;10.92;10.87;10.85;9.21;10.35;10.44;11.7;10.45;13.48;12.79;13.68;8.28;9.19;9.83;10.27;10.27;10.02;14.92;12.15;14.35;9.74;11.01;10.3;10.96;11.65;11.47;11.79;11.8;11.27;12.68;12.2;10.58;11.3;9.86;10.36;11.91;11.26;10.81;13.13;10.93;11.36;11.92;10.28;9.22;11.97;10.29;11.26;12.07;12.56;13.36;13.78;15.34;12.52;12.77;14.11;11.7;12.97;12.45;11.8;12.16;18.96;17.03;16.54;17.75;17.11;19.24;19.17;14.27;14.74;15.06;14.34;15.33;16.81;15.16;17.51;14.36;13.85;14.8;13.93;13.93;13.96;10.95;14.2;16.51;14.35;15.82;16.71;17.18;18.3;16.42;17.6;21.24;17.52;18.26;17.42;16.79;19.91;21.39;20.97;16.15;15.96;15.4;14.95;16.76;15.51;17.21;13.03;13.69;14.01;12.17;12.18;13.25;16.62;10.94;17.45;13.41;17.99;20.63;13.74;14.97;16.09;16.11;16.41;17.43;16.18;11.42;11.75;12.78;12.97;12.64;11.74;12.91;17.14;19.64;21.94;22.36;21.24;28.07;27.25;23.21;22.18;24.43;27.29;27.16;24.48;25.33;28.35;28.41;22.4;26.41;26.29;26.65;23.89;22.72;29.17;26.35;29.72;66.51;67.79;67.72;67.56;67.29;66.29;65.66;66.3;66.36;67.24;67.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;23;13 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T37_A:ARG.69-.;5T37_A:LEU.71-.;5T37_A:ARG.72-.;5T37_A:ALA.73-.;5T37_A:HIS.74-.;5T37_A:ASN.76-.;5T37_A:ASP.77-.;5T37_A:GLU.79-.;5T37_A:THR.80-.;5T37_A:ARG.112-.;5T37_A:HIS.115-.;5T37_A:TYR.119-.;5T37_A:PRO.126-.;5T37_A:ILE.127-.;5T37_A:ARG.128-.;5T37_A:SER.129-.;5T37_A:VAL.130-.;5T37_A:THR.131-.;5T37_A:TYR.132-.;5T37_A:THR.133-.;5T37_A:GLN.136-.;5T37_B:758..-.;5T37_H:PG4..-. 1.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 13.19;12.13;14.18;15.62;14.88;12.35;10.87;11.27;14.12;11.96;12.51;10.5;14.02;15.83;17.89;12.27;11.65;16.37;12.18;13.37 13.190000534057617;12.130000114440918;14.180000305175781;15.620000839233398;14.880000114440918;12.350000381469727;10.869999885559082;11.269999504089355;14.120000839233398;11.960000038146973;12.510000228881836;10.5;14.020000457763672;15.829999923706055;17.889999389648438;12.269999504089355;11.65000057220459;16.369998931884766;12.180000305175781;13.369999885559082 12.155000686645508;12.690000057220459;12.869999885559082;13.880000114440918;12.690000057220459;13.739999771118164;14.190000057220459;13.875;12.449999809265137;14.180000305175781;14.010000228881836;13.739999771118164;13.369999885559082;14.84000015258789;15.989999771118164;13.40999984741211;12.969999313354492;11.8100004196167;11.744999885559082;11.875 False 20.0 20.0 0.0 0.1152417659759521 0.6385064125061035 1.76 0.1853 0.167 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 5.41 1438.0 0.8160653088547147 22.11420903946388 16.610000610351562 1.761 1.76 2.6 5T37 True 0.0182999999999999 False True 5T37_GSH_C 5t37 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.761 5t37__1__1.A_2.A__1.B_1.C_1.H 5t37 1 holo 52 15 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C;1.H A;A;A 2;3;5 5t37__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.9853;8.9399;30.12355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 9 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.I A;A 2;6 2.A_40_33;2.A_74_67;1.A_79_72;1.A_76_69;1.A_119_112;1.A_128_121;1.A_132_125 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_130_123;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.85', '8.84'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.03', '0.01', '0.28'] ['2.35', '-2.40', '2.17'] ['121.39', '118.65', '120.27'] Some GSH -1357004 43 5T37__C__GSH 0.976 0.075 13.36 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.056;0.074;0.069;0.078;0.082;0.08;0.088;0.105;0.111;0.099;0.053;0.076;0.086;0.073;0.058;0.052;0.064;0.058;0.06;0.06;0.075;0.098;0.233 -0.995;-0.61;-0.779;-0.257;-0.261;-0.373;-0.294;-0.328;0.417;-0.28;-0.802;-0.344;-0.152;-0.647;-0.962;-0.85;-0.783;-0.735;-0.778;-0.691;-0.648;nan;nan 0.982;0.978;0.981;0.986;0.978;0.98;0.982;0.981;0.965;0.969;0.981;0.964;0.939;0.965;0.978;0.963;0.973;0.974;0.977;0.973;0.979;0.919;0.731 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9891304347826086;1.0 12.23;12.47;12.69;11.63;13.56;12.98;13.85;16.34;17.23;15.14;14.71;12.22;11.92;10.44;10.18;12.22;16.19;15.85;16.61;9.52;9.91;10.45;11.82;9.98;10.2;11.29;13.97;15.25;13.26;15.65;10.04;10.13;10.7;9.91;10.38;9.73;10.03;10.67;11.85;9.67;11.95;11.38;13.03;9.64;12.01;8.29;9.54;10.11;11.06;9.78;10.92;10.87;10.85;9.21;10.35;10.44;11.7;10.45;13.48;12.79;13.68;8.28;9.19;9.83;10.27;10.27;10.02;14.92;12.15;14.35;9.74;11.01;10.3;10.96;11.65;11.47;11.79;11.8;11.27;12.68;12.2;10.58;11.3;9.86;10.36;11.91;11.26;10.81;13.13;10.93;11.36;11.92;10.28;9.22;11.97;10.29;11.26;12.07;12.56;13.36;13.78;15.34;12.52;12.77;14.11;11.7;12.97;12.45;11.8;12.16;18.96;17.03;16.54;17.75;17.11;19.24;19.17;14.27;14.74;15.06;14.34;15.33;16.81;15.16;17.51;14.36;13.85;14.8;13.93;13.93;13.96;10.95;14.2;16.51;14.35;15.82;16.71;17.18;18.3;16.42;17.6;21.24;17.52;18.26;17.42;16.79;19.91;21.39;20.97;16.15;15.96;15.4;14.95;16.76;15.51;17.21;13.03;13.69;14.01;12.17;12.18;13.25;16.62;10.94;17.45;13.41;17.99;20.63;13.74;14.97;16.09;16.11;16.41;17.43;16.18;11.42;11.75;12.78;12.97;12.64;11.74;12.91;17.14;19.64;21.94;22.36;21.24;28.07;27.25;23.21;22.18;24.43;27.29;27.16;24.48;25.33;28.35;28.41;22.4;26.41;26.29;26.65;23.89;22.72;29.17;26.35;29.72;66.51;67.79;67.72;67.56;67.29;66.29;65.66;66.3;66.36;67.24;67.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;23;13 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T37_A:ARG.69-.;5T37_A:LEU.71-.;5T37_A:ARG.72-.;5T37_A:ALA.73-.;5T37_A:HIS.74-.;5T37_A:ASN.76-.;5T37_A:ASP.77-.;5T37_A:GLU.79-.;5T37_A:THR.80-.;5T37_A:ARG.112-.;5T37_A:HIS.115-.;5T37_A:TYR.119-.;5T37_A:PRO.126-.;5T37_A:ILE.127-.;5T37_A:ARG.128-.;5T37_A:SER.129-.;5T37_A:VAL.130-.;5T37_A:THR.131-.;5T37_A:TYR.132-.;5T37_A:THR.133-.;5T37_A:GLN.136-.;5T37_B:758..-.;5T37_H:PG4..-. 1.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 13.19;12.13;14.18;15.62;14.88;12.35;10.87;11.27;14.12;11.96;12.51;10.5;14.02;15.83;17.89;12.27;11.65;16.37;12.18;13.37 13.190000534057617;12.130000114440918;14.180000305175781;15.620000839233398;14.880000114440918;12.350000381469727;10.869999885559082;11.269999504089355;14.120000839233398;11.960000038146973;12.510000228881836;10.5;14.020000457763672;15.829999923706055;17.889999389648438;12.269999504089355;11.65000057220459;16.369998931884766;12.180000305175781;13.369999885559082 12.155000686645508;12.690000057220459;12.869999885559082;13.880000114440918;12.690000057220459;13.739999771118164;14.190000057220459;13.875;12.449999809265137;14.180000305175781;14.010000228881836;13.739999771118164;13.369999885559082;14.84000015258789;15.989999771118164;13.40999984741211;12.969999313354492;11.8100004196167;11.744999885559082;11.875 False 20.0 20.0 0.0 0.1152417659759521 0.6385064125061035 1.76 0.1853 0.167 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 5.41 1438.0 0.8160653088547147 22.11420903946388 16.610000610351562 1.761 1.76 2.6 5T37 True 0.0182999999999999 False True 5T37_GSH_C 5t37 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.761 5t37__1__2.A_3.A__2.B_2.C_2.H 5t37 1 holo 52 15 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C;2.H A;A;A 2;3;5 5t37__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.7349;2.4455;30.12355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 9 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.I A;A 2;6 2.A_79_72;2.A_76_69;2.A_119_112;2.A_128_121;2.A_132_125;3.A_40_33;3.A_74_67 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_130_123;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.85', '8.84'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.03', '0.01', '0.28'] ['2.35', '-2.40', '2.17'] ['121.39', '118.65', '120.27'] Some GSH -1357007 46 5T37__C__GSH 0.976 0.075 13.36 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.056;0.074;0.069;0.078;0.082;0.08;0.088;0.105;0.111;0.099;0.053;0.076;0.086;0.073;0.058;0.052;0.064;0.058;0.06;0.06;0.075;0.098;0.233 -0.995;-0.61;-0.779;-0.257;-0.261;-0.373;-0.294;-0.328;0.417;-0.28;-0.802;-0.344;-0.152;-0.647;-0.962;-0.85;-0.783;-0.735;-0.778;-0.691;-0.648;nan;nan 0.982;0.978;0.981;0.986;0.978;0.98;0.982;0.981;0.965;0.969;0.981;0.964;0.939;0.965;0.978;0.963;0.973;0.974;0.977;0.973;0.979;0.919;0.731 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9891304347826086;1.0 12.23;12.47;12.69;11.63;13.56;12.98;13.85;16.34;17.23;15.14;14.71;12.22;11.92;10.44;10.18;12.22;16.19;15.85;16.61;9.52;9.91;10.45;11.82;9.98;10.2;11.29;13.97;15.25;13.26;15.65;10.04;10.13;10.7;9.91;10.38;9.73;10.03;10.67;11.85;9.67;11.95;11.38;13.03;9.64;12.01;8.29;9.54;10.11;11.06;9.78;10.92;10.87;10.85;9.21;10.35;10.44;11.7;10.45;13.48;12.79;13.68;8.28;9.19;9.83;10.27;10.27;10.02;14.92;12.15;14.35;9.74;11.01;10.3;10.96;11.65;11.47;11.79;11.8;11.27;12.68;12.2;10.58;11.3;9.86;10.36;11.91;11.26;10.81;13.13;10.93;11.36;11.92;10.28;9.22;11.97;10.29;11.26;12.07;12.56;13.36;13.78;15.34;12.52;12.77;14.11;11.7;12.97;12.45;11.8;12.16;18.96;17.03;16.54;17.75;17.11;19.24;19.17;14.27;14.74;15.06;14.34;15.33;16.81;15.16;17.51;14.36;13.85;14.8;13.93;13.93;13.96;10.95;14.2;16.51;14.35;15.82;16.71;17.18;18.3;16.42;17.6;21.24;17.52;18.26;17.42;16.79;19.91;21.39;20.97;16.15;15.96;15.4;14.95;16.76;15.51;17.21;13.03;13.69;14.01;12.17;12.18;13.25;16.62;10.94;17.45;13.41;17.99;20.63;13.74;14.97;16.09;16.11;16.41;17.43;16.18;11.42;11.75;12.78;12.97;12.64;11.74;12.91;17.14;19.64;21.94;22.36;21.24;28.07;27.25;23.21;22.18;24.43;27.29;27.16;24.48;25.33;28.35;28.41;22.4;26.41;26.29;26.65;23.89;22.72;29.17;26.35;29.72;66.51;67.79;67.72;67.56;67.29;66.29;65.66;66.3;66.36;67.24;67.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;23;13 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;23;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T37_A:ARG.69-.;5T37_A:LEU.71-.;5T37_A:ARG.72-.;5T37_A:ALA.73-.;5T37_A:HIS.74-.;5T37_A:ASN.76-.;5T37_A:ASP.77-.;5T37_A:GLU.79-.;5T37_A:THR.80-.;5T37_A:ARG.112-.;5T37_A:HIS.115-.;5T37_A:TYR.119-.;5T37_A:PRO.126-.;5T37_A:ILE.127-.;5T37_A:ARG.128-.;5T37_A:SER.129-.;5T37_A:VAL.130-.;5T37_A:THR.131-.;5T37_A:TYR.132-.;5T37_A:THR.133-.;5T37_A:GLN.136-.;5T37_B:758..-.;5T37_H:PG4..-. 1.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 13.19;12.13;14.18;15.62;14.88;12.35;10.87;11.27;14.12;11.96;12.51;10.5;14.02;15.83;17.89;12.27;11.65;16.37;12.18;13.37 13.190000534057617;12.130000114440918;14.180000305175781;15.620000839233398;14.880000114440918;12.350000381469727;10.869999885559082;11.269999504089355;14.120000839233398;11.960000038146973;12.510000228881836;10.5;14.020000457763672;15.829999923706055;17.889999389648438;12.269999504089355;11.65000057220459;16.369998931884766;12.180000305175781;13.369999885559082 12.155000686645508;12.690000057220459;12.869999885559082;13.880000114440918;12.690000057220459;13.739999771118164;14.190000057220459;13.875;12.449999809265137;14.180000305175781;14.010000228881836;13.739999771118164;13.369999885559082;14.84000015258789;15.989999771118164;13.40999984741211;12.969999313354492;11.8100004196167;11.744999885559082;11.875 False 20.0 20.0 0.0 0.1152417659759521 0.6385064125061035 1.76 0.1853 0.167 1.1 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 5.41 1438.0 0.8160653088547147 22.11420903946388 16.610000610351562 1.761 1.76 2.6 5T37 True 0.0182999999999999 False True 5T37_GSH_C 5t37 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.761 5t37__1__1.A_3.A__3.B_3.C_3.H 5t37 1 holo 52 15 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C;3.H A;A;A 2;3;5 5t37__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.7496;-11.385399999999999;30.12355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 9 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_40_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.I A;A 2;6 1.A_40_33;1.A_74_67;3.A_79_72;3.A_132_125;3.A_119_112;3.A_76_69;3.A_128_121 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_130_123;3.A_132_125;3.A_133_126 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.85', '8.84'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.03', '0.01', '0.28'] ['2.35', '-2.40', '2.17'] ['121.39', '118.65', '120.27'] Some GSH -1361941 257 1SS4__H__GSH 0.732 0.239 58.25 0.95 20.0 1.0 B 432.0 H 7.0 . True 0.189;0.225;0.093;0.144;0.203;0.115;0.23;0.22;0.365;0.162;0.178;0.128;0.084;0.099;0.141;0.205;0.194 1.975;1.182;-0.43;0.748;1.105;0.265;1.909;2.484;3.16;1.07;1.962;0.44;-0.809;-0.297;0.794;nan;nan 0.861;0.881;0.943;0.826;0.865;0.908;0.664;0.639;0.623;0.845;0.906;0.918;0.951;0.961;0.95;0.63;0.901 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9461538461538459;0.9499999999999998 48.28;50.29;51.87;52.25;49.27;49.04;50.0;48.31;48.95;48.59;47.96;47.38;53.38;53.77;53.05;52.74;56.0;59.06;61.16;63.08;63.31;26.83;28.12;29.57;25.63;30.49;32.57;34.5;30.46;33.36;34.96;34.8;32.59;32.36;31.24;31.41;28.87;34.53;40.51;45.32;49.91;49.11;50.94;53.25;30.26;33.84;38.04;35.2;32.78;41.91;44.99;46.9;47.28;45.94;50.63;52.01;50.93;50.05;51.56;54.18;54.81;50.12;50.32;51.16;55.62;57.52;57.97;58.22;58.91;62.33;64.58;65.83;65.27;58.21;58.11;57.47;57.8;50.76;48.02;44.94;43.29;47.65;48.15;48.77;48.62;49.16;49.48;49.29;50.78;49.75;49.34;33.33;32.46;32.47;33.43;33.24;36.06;33.68;27.81;28.11;28.08;23.74;29.26;31.67;35.75;37.79;37.24;27.64;29.39;29.97;29.35;31.73;33.79;34.51;34.67;29.01;29.51;30.8;29.98;29.9;59.45;59.57;59.4;58.07;58.52;59.97;58.15;59.71;59.46;59.63;58.31;57.41;57.21;50.95;54.61;51.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;9;5;12;6;9;8;10;5;15;8;10;9;6;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1SS4_A:TYR.127-.;1SS4_A:GLU.128-.;1SS4_B:LEU.22-.;1SS4_B:GLY.38-.;1SS4_B:ARG.39-.;1SS4_B:ALA.40-.;1SS4_B:ASN.41-.;1SS4_B:VAL.42-.;1SS4_B:GLU.43-.;1SS4_B:GLY.44-.;1SS4_B:TRP.46-.;1SS4_B:VAL.58-.;1SS4_B:GLU.59-.;1SS4_B:ILE.60-.;1SS4_B:ALA.61-.;1SS4_E:CIT..-.;1SS4_K:FMT..-. 0.0 0.0 0.0 0.0 0.0 False False H . 7.0 20.0 20.0 0.0 False 60.77;60.55;60.71;60.13;62.71;60.58;59.03;58.84;58.5;58.23;58.08;57.46;58.05;58.98;61.87;56.1;54.63;54.34;52.36;53.03 60.77000045776367;60.54999923706055;60.709999084472656;60.12999725341797;62.709999084472656;60.58000183105469;59.029998779296875;58.84000015258789;58.5;58.22999954223633;58.08000183105469;57.46000289916992;58.04999923706055;58.980003356933594;61.869998931884766;56.099998474121094;54.62999725341797;54.34000015258789;52.36000061035156;53.029998779296875 46.474998474121094;46.86000061035156;45.72500038146973;45.15500068664551;44.130001068115234;47.09000205993652;50.02000045776367;51.560001373291016;52.69499969482422;51.560001373291016;51.55500030517578;51.05500030517578;50.93000030517578;52.69499969482422;51.77499961853027;51.17499923706055;50.78000259399414;50.78000259399414;51.15999984741211;50.02499961853027 True 20.0 20.0 0.0 0.106393814086914 0.8306515216827393 1.84 0.24 0.2 9.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.43 7.07 2596.0 1.7369574450739496 33.01370576827662 29.925000190734863 1.84 1.84 ? 1SS4 True 0.0399999999999999 False False 1SS4_GSH_H 1ss4 2004-03-23 dimeric X-RAY DIFFRACTION Structural Genomics, unknown function 5.3 1.84 1ss4__1__1.A_1.B__1.E_1.H_1.K 1ss4 1 artifact 24 6 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.E;1.H;1.K A;B;B 4;7;5 1ss4__1__1.H 1 H GSH SMALLMOLECULE cofactor 10 23.8088;30.585300000000007;-7.096500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 9 4 1.B_59_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_39_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_127_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.K;1.M B;B 5;8 1.A_127_124;1.B_41_34;1.B_59_52;1.B_39_32 1.A_127_124;1.A_128_125;1.B_39_32;1.B_40_33;1.B_41_34;1.B_42_35;1.B_46_39;1.B_59_52;1.B_60_53 15.0 1.76 12.0 1.38 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['2242', '2112'] ['123.92', '124.90'] ['32.29', '33.01'] ['1.62', '0.83'] ['0.62', '0.66'] ['168.77', '-10.46'] ['CA2,N2', 'CA2,C2', 'CB2,CA2', 'CB2,SG2', 'CA3,N3'] ['6970', '3516', '34', '136', '4520'] ['1.45', '1.52', '1.53', '1.81', '1.46'] ['0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01', '0.00'] ['2.16', '2.47', '2.05', '2.07', '2.39'] ['1.50', '1.59', '1.55', '1.85', '1.50'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '111.28', '122.34'] ['2.33', '1.43', '1.44'] ['0.86', '0.67', '0.07'] ['2.38', '-2.15', '-2.08'] ['119.40', '108.22', '119.35'] ['O2', 'HG12'] ['2.04', '1.97'] ['0.56', '0.63'] ['10', '5'] Fail GSH -1361944 260 1SS4__H__GSH 0.732 0.239 58.25 0.95 20.0 1.0 B 432.0 H 7.0 . True 0.189;0.225;0.093;0.144;0.203;0.115;0.23;0.22;0.365;0.162;0.178;0.128;0.084;0.099;0.141;0.205;0.194 1.975;1.182;-0.43;0.748;1.105;0.265;1.909;2.484;3.16;1.07;1.962;0.44;-0.809;-0.297;0.794;nan;nan 0.861;0.881;0.943;0.826;0.865;0.908;0.664;0.639;0.623;0.845;0.906;0.918;0.951;0.961;0.95;0.63;0.901 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9461538461538459;0.9499999999999998 48.28;50.29;51.87;52.25;49.27;49.04;50.0;48.31;48.95;48.59;47.96;47.38;53.38;53.77;53.05;52.74;56.0;59.06;61.16;63.08;63.31;26.83;28.12;29.57;25.63;30.49;32.57;34.5;30.46;33.36;34.96;34.8;32.59;32.36;31.24;31.41;28.87;34.53;40.51;45.32;49.91;49.11;50.94;53.25;30.26;33.84;38.04;35.2;32.78;41.91;44.99;46.9;47.28;45.94;50.63;52.01;50.93;50.05;51.56;54.18;54.81;50.12;50.32;51.16;55.62;57.52;57.97;58.22;58.91;62.33;64.58;65.83;65.27;58.21;58.11;57.47;57.8;50.76;48.02;44.94;43.29;47.65;48.15;48.77;48.62;49.16;49.48;49.29;50.78;49.75;49.34;33.33;32.46;32.47;33.43;33.24;36.06;33.68;27.81;28.11;28.08;23.74;29.26;31.67;35.75;37.79;37.24;27.64;29.39;29.97;29.35;31.73;33.79;34.51;34.67;29.01;29.51;30.8;29.98;29.9;59.45;59.57;59.4;58.07;58.52;59.97;58.15;59.71;59.46;59.63;58.31;57.41;57.21;50.95;54.61;51.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;9;5;12;6;9;8;10;5;15;8;10;9;6;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1SS4_A:TYR.127-.;1SS4_A:GLU.128-.;1SS4_B:LEU.22-.;1SS4_B:GLY.38-.;1SS4_B:ARG.39-.;1SS4_B:ALA.40-.;1SS4_B:ASN.41-.;1SS4_B:VAL.42-.;1SS4_B:GLU.43-.;1SS4_B:GLY.44-.;1SS4_B:TRP.46-.;1SS4_B:VAL.58-.;1SS4_B:GLU.59-.;1SS4_B:ILE.60-.;1SS4_B:ALA.61-.;1SS4_E:CIT..-.;1SS4_K:FMT..-. 0.0 0.0 0.0 0.0 0.0 False False H . 7.0 20.0 20.0 0.0 False 60.77;60.55;60.71;60.13;62.71;60.58;59.03;58.84;58.5;58.23;58.08;57.46;58.05;58.98;61.87;56.1;54.63;54.34;52.36;53.03 60.77000045776367;60.54999923706055;60.709999084472656;60.12999725341797;62.709999084472656;60.58000183105469;59.029998779296875;58.84000015258789;58.5;58.22999954223633;58.08000183105469;57.46000289916992;58.04999923706055;58.980003356933594;61.869998931884766;56.099998474121094;54.62999725341797;54.34000015258789;52.36000061035156;53.029998779296875 46.474998474121094;46.86000061035156;45.72500038146973;45.15500068664551;44.130001068115234;47.09000205993652;50.02000045776367;51.560001373291016;52.69499969482422;51.560001373291016;51.55500030517578;51.05500030517578;50.93000030517578;52.69499969482422;51.77499961853027;51.17499923706055;50.78000259399414;50.78000259399414;51.15999984741211;50.02499961853027 True 20.0 20.0 0.0 0.106393814086914 0.8306515216827393 1.84 0.24 0.2 9.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.43 7.07 2596.0 1.7369574450739496 33.01370576827662 29.925000190734863 1.84 1.84 ? 1SS4 True 0.0399999999999999 False False 1SS4_GSH_H 1ss4 2004-03-23 dimeric X-RAY DIFFRACTION Structural Genomics, unknown function 5.3 1.84 1ss4__2__1.A_1.B__1.E_1.H_1.K 1ss4 2 artifact 24 6 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.E;1.H;1.K A;B;B 4;7;5 1ss4__2__1.H 1 H GSH SMALLMOLECULE cofactor 10 23.8088;30.585300000000007;-7.096500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 9 4 1.B_59_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_39_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_127_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.A;1.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 1.K;1.M B;B 5;8 1.A_127_124;1.B_41_34;1.B_59_52;1.B_39_32 1.A_127_124;1.A_128_125;1.B_39_32;1.B_40_33;1.B_41_34;1.B_42_35;1.B_46_39;1.B_59_52;1.B_60_53 15.0 1.76 12.0 1.38 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['2242', '2112'] ['123.92', '124.90'] ['32.29', '33.01'] ['1.62', '0.83'] ['0.62', '0.66'] ['168.77', '-10.46'] ['CA2,N2', 'CA2,C2', 'CB2,CA2', 'CB2,SG2', 'CA3,N3'] ['6970', '3516', '34', '136', '4520'] ['1.45', '1.52', '1.53', '1.81', '1.46'] ['0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01', '0.00'] ['2.16', '2.47', '2.05', '2.07', '2.39'] ['1.50', '1.59', '1.55', '1.85', '1.50'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '111.28', '122.34'] ['2.33', '1.43', '1.44'] ['0.86', '0.67', '0.07'] ['2.38', '-2.15', '-2.08'] ['119.40', '108.22', '119.35'] ['O2', 'HG12'] ['2.04', '1.97'] ['0.56', '0.63'] ['10', '5'] Fail GSH -1361947 263 1SS4__H__GSH 0.732 0.239 58.25 0.95 20.0 1.0 B 432.0 H 7.0 . True 0.189;0.225;0.093;0.144;0.203;0.115;0.23;0.22;0.365;0.162;0.178;0.128;0.084;0.099;0.141;0.205;0.194 1.975;1.182;-0.43;0.748;1.105;0.265;1.909;2.484;3.16;1.07;1.962;0.44;-0.809;-0.297;0.794;nan;nan 0.861;0.881;0.943;0.826;0.865;0.908;0.664;0.639;0.623;0.845;0.906;0.918;0.951;0.961;0.95;0.63;0.901 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9461538461538459;0.9499999999999998 48.28;50.29;51.87;52.25;49.27;49.04;50.0;48.31;48.95;48.59;47.96;47.38;53.38;53.77;53.05;52.74;56.0;59.06;61.16;63.08;63.31;26.83;28.12;29.57;25.63;30.49;32.57;34.5;30.46;33.36;34.96;34.8;32.59;32.36;31.24;31.41;28.87;34.53;40.51;45.32;49.91;49.11;50.94;53.25;30.26;33.84;38.04;35.2;32.78;41.91;44.99;46.9;47.28;45.94;50.63;52.01;50.93;50.05;51.56;54.18;54.81;50.12;50.32;51.16;55.62;57.52;57.97;58.22;58.91;62.33;64.58;65.83;65.27;58.21;58.11;57.47;57.8;50.76;48.02;44.94;43.29;47.65;48.15;48.77;48.62;49.16;49.48;49.29;50.78;49.75;49.34;33.33;32.46;32.47;33.43;33.24;36.06;33.68;27.81;28.11;28.08;23.74;29.26;31.67;35.75;37.79;37.24;27.64;29.39;29.97;29.35;31.73;33.79;34.51;34.67;29.01;29.51;30.8;29.98;29.9;59.45;59.57;59.4;58.07;58.52;59.97;58.15;59.71;59.46;59.63;58.31;57.41;57.21;50.95;54.61;51.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;9;5;12;6;9;8;10;5;15;8;10;9;6;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 12;9;8;4;11;5;8;7;9;4;14;7;9;8;5;13;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1SS4_A:TYR.127-.;1SS4_A:GLU.128-.;1SS4_B:LEU.22-.;1SS4_B:GLY.38-.;1SS4_B:ARG.39-.;1SS4_B:ALA.40-.;1SS4_B:ASN.41-.;1SS4_B:VAL.42-.;1SS4_B:GLU.43-.;1SS4_B:GLY.44-.;1SS4_B:TRP.46-.;1SS4_B:VAL.58-.;1SS4_B:GLU.59-.;1SS4_B:ILE.60-.;1SS4_B:ALA.61-.;1SS4_E:CIT..-.;1SS4_K:FMT..-. 0.0 0.0 0.0 0.0 0.0 False False H . 7.0 20.0 20.0 0.0 False 60.77;60.55;60.71;60.13;62.71;60.58;59.03;58.84;58.5;58.23;58.08;57.46;58.05;58.98;61.87;56.1;54.63;54.34;52.36;53.03 60.77000045776367;60.54999923706055;60.709999084472656;60.12999725341797;62.709999084472656;60.58000183105469;59.029998779296875;58.84000015258789;58.5;58.22999954223633;58.08000183105469;57.46000289916992;58.04999923706055;58.980003356933594;61.869998931884766;56.099998474121094;54.62999725341797;54.34000015258789;52.36000061035156;53.029998779296875 46.474998474121094;46.86000061035156;45.72500038146973;45.15500068664551;44.130001068115234;47.09000205993652;50.02000045776367;51.560001373291016;52.69499969482422;51.560001373291016;51.55500030517578;51.05500030517578;50.93000030517578;52.69499969482422;51.77499961853027;51.17499923706055;50.78000259399414;50.78000259399414;51.15999984741211;50.02499961853027 True 20.0 20.0 0.0 0.106393814086914 0.8306515216827393 1.84 0.24 0.2 9.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.43 7.07 2596.0 1.7369574450739496 33.01370576827662 29.925000190734863 1.84 1.84 ? 1SS4 True 0.0399999999999999 False False 1SS4_GSH_H 1ss4 2004-03-23 dimeric X-RAY DIFFRACTION Structural Genomics, unknown function 5.3 1.84 1ss4__2__2.A_2.B__2.E_2.H_2.K 1ss4 2 artifact 24 4 2.A;2.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 2.A;2.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 2.E;2.H;2.K A;B;B 4;7;5 1ss4__2__2.H 2 H GSH SMALLMOLECULE cofactor 10 23.8088;-30.585300000000007;7.096500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 9 3 2.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_39_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.A_127_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 2.A;2.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 2.A;2.B A;B 1;1 153;153 CATH__3.10.180.10,SCOP2__8027374,SCOP2__8039753,Pfam__PF13669,UniProt__Q81F54;CATH__3.10.180.10,SCOP2B__8039753,Pfam__PF13669,UniProt__Q81F54 2.M;2.K B;B 8;5 2.B_39_32;2.B_41_34;2.A_127_124 2.A_127_124;2.A_128_125;2.B_39_32;2.B_40_33;2.B_41_34;2.B_42_35;2.B_46_39;2.B_59_52;2.B_60_53 15.0 1.76 12.0 1.38 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['2242', '2112'] ['123.92', '124.90'] ['32.29', '33.01'] ['1.62', '0.83'] ['0.62', '0.66'] ['168.77', '-10.46'] ['CA2,N2', 'CA2,C2', 'CB2,CA2', 'CB2,SG2', 'CA3,N3'] ['6970', '3516', '34', '136', '4520'] ['1.45', '1.52', '1.53', '1.81', '1.46'] ['0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01', '0.00'] ['2.16', '2.47', '2.05', '2.07', '2.39'] ['1.50', '1.59', '1.55', '1.85', '1.50'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '111.28', '122.34'] ['2.33', '1.43', '1.44'] ['0.86', '0.67', '0.07'] ['2.38', '-2.15', '-2.08'] ['119.40', '108.22', '119.35'] ['O2', 'HG12'] ['2.04', '1.97'] ['0.56', '0.63'] ['10', '5'] Fail GSH -1365155 337 6W58__C__GSH 0.883 0.264 77.28 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.163;0.183;0.165;0.136;0.155;0.176;0.17;0.149;0.144;0.127;0.163;0.194;0.226;0.17;0.192;0.16;0.291;0.115;0.183;0.202;0.145;0.157;0.101;0.149;0.16;0.158;0.104;0.154;0.23;0.338;0.147;0.15;0.175;0.142;0.138;0.119;0.11;0.199 0.586;0.881;0.545;-0.382;0.422;0.193;0.703;0.069;-0.024;-0.436;0.698;0.227;1.475;0.636;1.019;-0.227;2.718;-0.266;0.703;1.033;0.126;-0.003;-0.559;0.057;0.525;0.237;-0.624;0.317;2.074;3.692;-0.306;0.332;0.792;-0.057;0.07;-0.4;-0.181;nan 0.9;0.974;0.937;0.959;0.983;0.968;0.972;0.964;0.978;0.941;0.94;0.951;0.899;0.939;0.929;0.922;0.894;0.981;0.974;0.972;0.97;0.983;0.976;0.972;0.944;0.976;0.976;0.96;0.961;0.939;0.826;0.984;0.987;0.985;0.979;0.955;0.905;0.931 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 63.43;61.76;64.24;70.06;60.87;60.6;61.24;55.25;52.55;52.25;55.57;52.41;60.31;65.94;62.48;59.74;63.89;63.97;67.65;61.97;69.22;66.28;75.04;62.15;67.17;68.82;71.94;62.69;62.3;72.61;78.28;61.64;54.42;56.37;49.07;54.93;52.56;53.67;53.52;61.35;59.03;61.06;50.48;50.13;59.65;54.19;53.28;48.31;47.7;48.98;51.39;52.95;59.25;70.42;82.93;87.56;89.41;45.6;57.54;51.98;50.14;47.5;41.52;45.34;44.46;49.89;45.81;49.32;44.59;45.79;45.84;46.42;51.39;47.59;45.33;45.02;51.15;48.82;109.27;104.82;109.89;105.31;102.47;94.93;96.69;100.44;89.66;105.08;107.01;100.87;98.26;96.73;91.72;90.11;89.97;97.25;84.09;87.42;79.96;83.39;82.05;95.13;94.47;90.82;87.04;90.37;85.33;90.32;88.2;91.08;96.89;92.75;98.54;98.96;91.76;90.38;89.18;82.91;74.06;69.91;74.19;74.65;60.52;66.35;73.14;63.1;70.09;65.96;65.54;76.34;73.67;75.26;79.65;67.33;65.27;75.13;65.96;60.2;74.47;73.94;66.15;64.45;87.22;106.17;95.05;121.47;60.71;66.5;65.25;58.51;60.41;55.87;56.37;63.98;58.51;58.86;60.03;66.47;70.11;68.43;70.15;67.57;58.76;61.15;60.93;56.75;66.83;57.52;63.0;55.48;54.12;54.47;49.7;56.72;61.48;60.08;62.5;60.96;62.28;56.22;49.63;52.16;53.72;50.51;48.94;52.73;46.95;53.61;48.72;45.04;45.99;42.13;50.89;50.8;42.65;37.38;46.47;49.82;40.14;44.39;37.34;35.35;43.86;45.09;44.74;42.61;41.58;41.9;44.18;44.23;40.6;48.09;45.19;52.39;44.66;52.5;56.22;46.9;44.44;59.97;64.07;65.97;60.65;69.04;74.93;74.98;77.33;80.61;82.08;79.42;78.87;88.92;91.35;77.32;77.23;82.1;76.85;79.33;80.1;77.53;77.91;79.26;74.4;91.65;96.93;103.07;111.03;92.34;102.36;109.5;116.85;116.01;106.01;41.68;49.36;55.39;56.6;44.37;36.36;40.87;41.58;43.22;34.05;41.8;43.75;40.75;37.29;47.46;52.54;39.66;40.35;44.27;48.82;51.78;42.6;51.16;51.69;55.35;47.64;41.71;43.95;52.58;51.15;48.84;50.35;49.2;51.2;62.54;67.3;42.0;47.93;50.46;50.72;71.14;71.81;75.29;79.41;73.23;77.71;75.88;73.01;73.12;63.8;70.92;46.32;82.09;83.93;82.57;80.15;77.89;73.58;75.6;77.3;77.06;74.88;73.4;68.67;74.83;50.0;49.98;79.37;73.12;63.87;56.38;82.88;78.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;9;11;10;7;9;6;9;9;7;15;6;10;13;6;9;8;9;7;27 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;5;8;7;8;8;10;9;6;8;5;8;8;6;14;5;5;12;5;8;7;8;6;27 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;5;8;7;8;8;10;9;6;8;5;8;8;6;14;5;5;12;5;8;7;8;6;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6W58_A:TYR.8-.;6W58_A:PHE.9-.;6W58_A:MET.11-.;6W58_A:ARG.12-.;6W58_A:GLY.13-.;6W58_A:ARG.14-.;6W58_A:ALA.15-.;6W58_A:ILE.17-.;6W58_A:ILE.18-.;6W58_A:GLN.36-.;6W58_A:TRP.39-.;6W58_A:LYS.43-.;6W58_A:LEU.46-.;6W58_A:PHE.48-.;6W58_A:GLY.49-.;6W58_A:LYS.50-.;6W58_A:ILE.51-.;6W58_A:PRO.52-.;6W58_A:ILE.53-.;6W58_A:LEU.61-.;6W58_A:HIS.62-.;6W58_A:GLN.63-.;6W58_A:SER.64-.;6W58_A:LEU.65-.;6W58_A:ALA.66-.;6W58_A:ILE.67-.;6W58_A:ASP.96-.;6W58_A:SER.100-.;6W58_A:TRP.104-.;6W58_A:ALA.105-.;6W58_A:GLU.106-.;6W58_A:TYR.152-.;6W58_B:ALA.90-.;6W58_B:ASP.93-.;6W58_B:THR.94-.;6W58_B:ASP.97-.;6W58_B:CYS.101-.;6W58_D:SWS..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 58.16;63.08;56.37;52.17;52.49;73.44;85.62;91.13;97.27;89.91;85.25;79.4;67.78;80.84;65.5;87.53;91.51;90.68;90.67;86.78 58.15999984741211;63.08000183105469;56.369998931884766;52.16999816894531;52.4900016784668;73.44000244140625;85.6199951171875;91.12999725341797;97.2699966430664;89.91000366210938;85.25;79.4000015258789;67.77999877929688;80.84000396728516;65.5;87.52999877929688;91.51000213623047;90.68000030517578;90.66999816894531;86.77999877929688 53.66499900817871;53.6099967956543;53.920000076293945;55.480003356933594;53.6099967956543;58.15999984741211;60.709999084472656;65.2699966430664;67.77999877929688;69.2199935913086;74.20500183105469;75.42999649047852;75.42999649047852;73.51000213623047;69.2199935913086;79.95999908447266;79.80500030517578;79.5250015258789;77.79999923706055;81.46500015258789 False 20.0 20.0 0.0 0.3304634094238281 1.097654104232788 2.4 0.25 0.18 5.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.81 5.28 3163.0 1.3083860603291289 76.84053726148048 73.70999908447266 2.395 2.395 ? 6W58 True 0.07 False False 6W58_GSH_C 6w58 2020-03-12 dimeric X-RAY DIFFRACTION HYDROLASE 2.395 6w58__1__1.A_1.B__1.C_1.D 6w58 1 holo 37 11 1.A;1.B A;B 1;1 199;199 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D A;A 2;3 6w58__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 62.36565;0.91395;77.98455 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 7 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.D;1.F A;A 3;4 1.A_64_63;1.A_14_13;1.A_63_62;1.A_51_50;1.A_50_49;1.B_97_96 1.A_8_7;1.A_9_8;1.A_11_10;1.A_13_12;1.A_14_13;1.A_39_38;1.A_46_45;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_62_61;1.A_63_62;1.A_64_63;1.A_65_64;1.A_96_95;1.A_105_104;1.B_97_96 15.0 2.44 12.0 1.57 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['367', '117', '116', '1178', '1624'] ['60.33', '38.40', '73.84', '171.03', '172.12'] ['23.84', '18.57', '32.91', '10.47', '9.13'] ['5.12', '17.50', '12.81', '2.86', '0.73'] ['0.27', '0.00', '0.00', '0.25', '0.18'] ['-141.79', '-29.00', '-152.40', '1.93', '-178.53'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.37', '-2.01', '5.63'] ['1.45', '1.19', '1.45'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'C3,CA3,N3'] ['29', '372', '34', '54'] ['113.84', '113.04', '111.28', '110.43'] ['2.33', '2.23', '1.43', '1.93'] ['2.48', '0.08', '0.57', '1.34'] ['-2.82', '2.24', '-2.08', '3.16'] ['107.26', '118.04', '108.32', '116.52'] ['HG13', 'HG12', 'HB23'] ['2.51', '2.11', '1.84'] ['0.41', '0.50', '0.42'] ['30', '9', '25'] Fail GSH -1367096 48 1JZR__E__GSH 0.942 0.163 21.73 1.0 20.0 1.0 A 355.0 E 2.0 . True 0.165;0.125;0.157;0.192;0.166;0.174;0.155;0.099;0.163;0.135;0.144;0.129;0.163;0.138;0.128;0.263;0.172;0.157;0.155;0.1;0.147;0.116;0.102;0.157;0.172;0.178;0.108;0.092;0.101;0.151;0.125;0.127;0.151;0.121;0.13;0.136;0.09;0.102;0.131;0.112;0.124;0.148;0.088;0.168;0.101;0.128;0.157 -0.525;-0.702;-0.431;0.192;-0.219;-0.124;-0.457;-0.871;-0.549;-1.09;-0.727;-1.045;-0.549;-0.681;-0.809;0.391;-0.441;-0.431;-0.457;-1.036;-0.839;-1.071;-1.046;-0.33;-0.305;-0.512;-0.929;-0.953;-1.024;-0.748;-1.026;-0.771;-0.355;-0.776;-0.688;-0.81;-1.16;-1.279;-0.932;-1.181;-0.812;-0.395;-1.0;-0.287;-1.327;-1.06;-0.733 0.969;0.969;0.958;0.95;0.979;0.966;0.95;0.986;0.904;0.967;0.976;0.957;0.95;0.951;0.962;0.821;0.937;0.965;0.939;0.98;0.953;0.965;0.965;0.981;0.921;0.934;0.969;0.965;0.972;0.966;0.967;0.959;0.937;0.972;0.967;0.944;0.982;0.983;0.964;0.972;0.969;0.948;0.98;0.926;0.977;0.963;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;11;7;6;8;9;5;12;10;8;9;12;9;11;12;12;9;9;6;12;8;8;6;15;10;7;5;6;9;10;8;7;6;8;15;6;12;12;10;8;7;5;11;12;10;12 11;6;10;6;5;7;8;4;11;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;11;9;11 11;6;10;6;5;7;8;4;11;9;7;8;11;8;10;11;11;8;8;5;11;7;7;5;14;9;6;4;5;8;9;7;6;5;7;14;5;11;11;9;7;6;4;10;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1JZR_A:PHE.23-.;1JZR_A:SER.24-.;1JZR_A:HIS.25-.;1JZR_A:SER.27-.;1JZR_A:ALA.28-.;1JZR_A:PRO.29-.;1JZR_A:ASN.30-.;1JZR_A:GLY.31-.;1JZR_A:PHE.32-.;1JZR_A:LYS.33-.;1JZR_A:VAL.34-.;1JZR_A:LEU.50-.;1JZR_A:PHE.52-.;1JZR_A:ASN.53-.;1JZR_A:HIS.57-.;1JZR_A:ARG.58-.;1JZR_A:PHE.62-.;1JZR_A:ASN.66-.;1JZR_A:ASN.68-.;1JZR_A:ALA.69-.;1JZR_A:ARG.70-.;1JZR_A:VAL.71-.;1JZR_A:PRO.72-.;1JZR_A:ALA.73-.;1JZR_A:TRP.85-.;1JZR_A:GLU.86-.;1JZR_A:SER.87-.;1JZR_A:GLY.88-.;1JZR_A:ALA.89-.;1JZR_A:ILE.90-.;1JZR_A:GLN.125-.;1JZR_A:THR.126-.;1JZR_A:SER.127-.;1JZR_A:ALA.130-.;1JZR_A:PRO.131-.;1JZR_A:TRP.222-.;1JZR_B:ALA.120-.;1JZR_B:PHE.123-.;1JZR_B:PHE.124-.;1JZR_B:GLN.125-.;1JZR_B:THR.126-.;1JZR_B:SER.127-.;1JZR_B:GLY.128-.;1JZR_B:HIS.129-.;1JZR_B:ARG.153-.;1JZR_B:GLU.157-.;1JZR_B:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.94;16.64;16.87;16.7;17.49;17.04;18.56;20.41;21.03;22.49;24.39;23.44;22.67;26.21;30.51;22.79;24.04;24.87;25.87;25.57 16.940000534057617;16.64000129699707;16.869998931884766;16.700000762939453;17.489999771118164;17.040000915527344;18.559999465942383;20.40999984741211;21.030000686645508;22.489999771118164;24.389999389648438;23.440000534057617;22.670000076293945;26.21000099182129;30.510000228881836;22.790000915527344;24.040000915527344;24.869998931884766;25.869998931884766;25.56999969482422 8.90999984741211;10.0;9.934999942779541;9.90999984741211;9.360000133514404;10.250000476837158;10.980000019073486;11.894999980926514;11.4399995803833;12.360000610351562;12.520000457763672;12.979999542236328;12.5600004196167;12.380000114440918;12.255000114440918;14.239999771118164;17.899999618530273;18.5049991607666;17.100000381469727;19.635000228881836 False 20.0 20.0 0.0 0.3715097904205322 0.771806001663208 2.9 0.276 0.209 23.04 1.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.48 2.63 8097.0 2.372890378476976 15.168103063431907 12.279999732971191 2.9 2.9 2.2 1JZR True 0.067 False False 1JZR_GSH_E 1jzr 2001-09-17 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.9 1jzr__1__1.A_1.B__1.E 1jzr 1 artifact 25 10 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.E A 2 1jzr__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -2.4706;19.083550000000002;49.1625 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 10 1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_70_type:hydrophobic_contacts;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_33_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A;1.B A;B 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.A_33_27;1.A_70_64;1.A_30_24;1.A_71_65;1.A_87_81;1.A_57_51;1.A_86_80;1.B_127_124 1.A_25_19;1.A_27_21;1.A_28_22;1.A_29_23;1.A_30_24;1.A_31_25;1.A_33_27;1.A_52_46;1.A_57_51;1.A_68_62;1.A_69_63;1.A_70_64;1.A_71_65;1.A_72_66;1.A_85_79;1.A_86_80;1.A_87_81;1.A_88_82;1.A_126_120;1.A_130_124;1.A_222_196;1.B_123_120;1.B_124_121;1.B_127_124;1.B_128_125 15.0 1.09 18.0 0.89 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['63.96', '43.63'] ['25.14', '25.73'] ['12.43', '7.19'] ['0.00', '4.26'] ['-145.75', '88.37'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.68'] ['-2.00'] ['111.94'] Fail GSH -1367097 49 1JZR__F__GSH 0.938 0.169 16.7 1.0 20.0 1.0 C 356.0 F 2.0 . 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1JZR_C:PHE.23-.;1JZR_C:SER.24-.;1JZR_C:HIS.25-.;1JZR_C:SER.27-.;1JZR_C:ALA.28-.;1JZR_C:PRO.29-.;1JZR_C:ASN.30-.;1JZR_C:GLY.31-.;1JZR_C:PHE.32-.;1JZR_C:LYS.33-.;1JZR_C:VAL.34-.;1JZR_C:LEU.50-.;1JZR_C:ASP.51-.;1JZR_C:PHE.52-.;1JZR_C:ASN.53-.;1JZR_C:GLY.55-.;1JZR_C:HIS.57-.;1JZR_C:ARG.58-.;1JZR_C:PHE.62-.;1JZR_C:ASN.66-.;1JZR_C:ASN.68-.;1JZR_C:ALA.69-.;1JZR_C:ARG.70-.;1JZR_C:VAL.71-.;1JZR_C:PRO.72-.;1JZR_C:ALA.73-.;1JZR_C:TRP.85-.;1JZR_C:GLU.86-.;1JZR_C:SER.87-.;1JZR_C:GLY.88-.;1JZR_C:ALA.89-.;1JZR_C:ILE.90-.;1JZR_C:GLN.125-.;1JZR_C:THR.126-.;1JZR_C:SER.127-.;1JZR_C:ALA.130-.;1JZR_C:PRO.131-.;1JZR_C:TRP.222-.;1JZR_D:ALA.120-.;1JZR_D:PHE.123-.;1JZR_D:PHE.124-.;1JZR_D:GLN.125-.;1JZR_D:THR.126-.;1JZR_D:SER.127-.;1JZR_D:GLY.128-.;1JZR_D:HIS.129-.;1JZR_D:ARG.153-.;1JZR_D:GLU.157-.;1JZR_D:ARG.160-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 13.43;13.13;12.57;11.15;14.34;15.28;14.16;14.9;11.86;15.24;16.32;17.42;17.33;17.03;21.25;18.71;19.43;22.53;24.71;23.31 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False 1JZR_GSH_F 1jzr 2001-09-17 dimeric X-RAY DIFFRACTION GENE REGULATION 8.5 2.9 1jzr__2__1.C_1.D__1.F 1jzr 2 artifact 24 9 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.F C 2 1jzr__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 29.283499999999993;-4.3787;13.17425 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_86_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_30_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_70_type:hydrophobic_contacts;1.C_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_127_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C;1.D C;D 1;1 260;260 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037727,SCOP2B__8037726,Pfam__PF00043,Pfam__PF02798,UniProt__P23202 1.C_70_64;1.C_30_24;1.C_71_65;1.C_87_81;1.C_57_51;1.C_86_80;1.D_127_125 1.C_25_19;1.C_28_22;1.C_29_23;1.C_30_24;1.C_31_25;1.C_33_27;1.C_52_46;1.C_57_51;1.C_58_52;1.C_68_62;1.C_69_63;1.C_70_64;1.C_71_65;1.C_72_66;1.C_85_79;1.C_86_80;1.C_87_81;1.C_88_82;1.C_126_120;1.C_222_216;1.D_123_121;1.D_124_122;1.D_127_125;1.D_128_126 15.0 1.4 18.0 0.79 23.0 ['N1,CA1,CB1,CG1'] ['42'] ['67.89'] ['30.92'] ['4.95'] ['2.38'] ['-153.24'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.20', '2.92'] ['1.55', '1.56'] ['HB23'] ['2.02'] ['0.41'] ['350'] Fail GSH -1369569 217 5M9V__C__GSH 0.791 0.213 65.88 1.0 6.0 1.0 A 302.0 C 3.0 . True 0.089;0.074;0.096;0.095;0.143;0.101;0.09;0.07;0.077;0.089;0.158;0.408 -0.219;-0.48;0.091;0.07;0.2;-0.076;-0.397;-0.504;-0.54;-0.036;2.26;4.862 0.951;0.972;0.972;0.984;0.943;0.901;0.965;0.962;0.95;0.949;0.844;0.589 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.97;26.17;23.88;25.16;28.04;28.53;28.31;30.0;22.29;21.72;21.49;23.16;22.92;22.52;25.47;21.92;20.54;20.92;21.2;21.06;20.34;19.98;21.03;19.03;20.87;21.36;20.85;20.65;20.1;21.3;26.01;29.46;28.79;27.48;32.57;37.23;43.09;45.68;48.59;22.77;22.62;23.08;22.88;23.47;26.45;25.54;31.49;23.84;25.07;25.38;24.73;25.85;27.23;24.59;22.65;25.06;25.8;26.17;27.47;29.13;26.98;26.78;26.47;28.58;27.03;26.05;30.61;29.84;31.31;30.85;26.86;27.46;31.32;30.24;25.59;25.01;26.39;25.16;26.17;25.65;26.72;35.95;42.94;48.39;54.73;48.44;58.17;51.99;62.46;61.8;59.74;69.81;75.55;81.63;85.55;89.77;93.53;90.34 [False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;8;10;9;10;7;9;12;7;12 8;8;7;7;9;8;9;6;8;11;6;11 8;8;7;7;9;8;9;6;8;11;6;11 A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True 5M9V_A:ILE.43-.;5M9V_A:ASN.44-.;5M9V_A:THR.45-.;5M9V_A:THR.81-.;5M9V_A:LYS.83-.;5M9V_A:ASP.117-.;5M9V_A:GLN.118-.;5M9V_A:SER.119-.;5M9V_A:ILE.120-.;5M9V_A:PHE.121-.;5M9V_A:CYS.122-.;5M9V_A:ARG.123-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 6.0 6.0 0.0 False 65.14;67.22;65.7;63.38;67.79;66.04 65.13999938964844;67.2199935913086;65.69999694824219;63.380001068115234;67.78999328613281;66.04000091552734 27.755000114440918;28.83000087738037;30.790000915527344;42.94000244140625;28.420000076293945;27.404998779296875 False 6.0 6.0 0.0 0.0494742393493652 0.1238281726837158 1.7 0.2388 0.2087 0.99 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 4.96 1146.0 0.7931453561017068 32.64587061733361 29.82999992370605 1.7 1.7 0.9 5M9V True 0.0301 False False 5M9V_GSH_C 5m9v 2016-11-02 monomeric X-RAY DIFFRACTION HYDROLASE 6.5 1.7 5m9v__1____1.C 5m9v 1 artifact 5 0 1.A A 1 124 CATH__3.10.130.10,SCOP2B__8040055,Pfam__PF00074,UniProt__P03950 1.C A 3 5m9v__1__1.C 1 C GSH SMALLMOLECULE cofactor 2 -30.86833333333333;-31.977666666666664;7.620000000000001 N[C@H](C=O)C[S] [H]C(=O)[C@@]([H])(N([H])[H])C([H])([H])[S] 104.017009812 -0.2899000000000002 1.0 2.0 0.0 6.0 False False True True 0 5 0 1.A A 1 124 CATH__3.10.130.10,SCOP2B__8040055,Pfam__PF00074,UniProt__P03950 1.A_43_40;1.A_118_115;1.A_119_116;1.A_121_118;1.A_122_119 3.0 0.64 4.0 0.62 1.0 Fail GSH -1383336 231 4MYH__D__GSH 0.808 0.398 66.97 1.0 20.0 1.0 B 701.0 D 2.0 . True 0.203;0.215;0.238;0.169;0.316;0.249;0.286;0.277;0.182;0.212;0.198;0.204;0.161;0.227;0.166;0.19;0.439;0.404;0.287;0.543;0.214;0.296;0.174;0.352;0.363;0.174 -0.468;-0.43;-0.108;-0.473;1.076;-0.187;0.76;0.034;-0.577;-0.347;-0.058;0.005;-0.936;-0.358;-0.51;-0.5;1.5;2.003;0.201;2.412;0.104;0.971;-0.687;0.951;0.713;-0.439 0.936;0.88;0.962;0.973;0.909;0.938;0.905;0.852;0.951;0.972;0.922;0.961;0.974;0.977;0.949;0.957;0.97;0.883;0.886;0.896;0.946;0.857;0.953;0.797;0.847;0.875 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.35;39.9;40.91;42.68;40.22;41.33;44.1;44.88;44.39;55.3;55.9;55.3;55.83;55.53;58.08;61.63;56.8;63.09;59.71;64.31;43.46;44.0;44.76;44.16;43.97;44.9;46.55;44.89;47.37;46.3;47.1;49.18;44.05;44.92;46.2;47.15;43.99;44.19;44.68;49.4;50.44;51.32;50.09;49.32;52.62;47.84;52.43;53.65;55.32;54.87;51.94;51.28;48.82;47.16;45.52;44.73;45.64;55.71;57.65;57.69;57.18;56.77;56.95;54.37;55.14;56.64;56.48;56.24;59.87;61.88;65.99;72.06;74.64;76.53;71.76;48.52;48.2;47.75;47.02;47.39;46.61;46.72;48.02;45.47;45.71;46.47;46.16;46.46;46.42;46.13;48.11;45.28;43.51;43.9;45.49;43.9;44.11;41.32;43.51;42.09;42.68;46.16;46.08;41.66;41.82;42.63;42.75;42.73;41.76;43.58;42.81;40.65;41.08;41.05;41.28;41.8;43.86;42.67;44.13;41.36;41.81;40.19;39.23;43.05;42.9;43.9;43.18;41.12;42.03;41.4;42.62;43.04;42.79;45.01;45.95;45.26;52.96;54.09;56.57;55.35;51.21;50.32;48.18;48.85;58.49;60.24;63.18;65.25;59.78;62.26;61.67;61.09;61.58;61.21;61.08;63.16;62.12;63.18;62.36;61.89;62.56;63.68;64.56;57.44;59.16;61.09;60.48;58.63;57.41;51.53;53.75;60.21;60.38;61.78;59.92;63.65;64.83;63.08;62.75;63.98;61.0;62.44;61.04;59.69;59.51;59.14;58.15;57.41;58.29;59.81;61.35;59.66;58.14;59.33;59.55;59.36;59.5;62.02;63.19;67.28;63.05;62.37;60.03;57.48;62.38;60.76;62.91;65.24;65.15;63.44;62.71;59.12;57.46;55.7;55.93;58.99;61.02;62.52;58.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;8;8;12;8;12;10;8;7;7;9;9;9;10;9;9;12;9;5;7;8;13;12;9 9;11;12;7;7;11;7;11;9;7;6;6;8;8;8;9;8;8;11;8;4;6;7;12;11;8 9;11;12;7;7;11;7;11;9;7;6;6;8;8;8;9;8;8;11;8;4;6;7;12;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MYH_A:GLU.76-.;4MYH_A:PHE.294-.;4MYH_C:TYR.172-.;4MYH_C:THR.176-.;4MYH_C:THR.180-.;4MYH_C:ARG.183-.;4MYH_C:THR.184-.;4MYH_C:ARG.187-.;4MYH_C:GLN.235-.;4MYH_C:VAL.238-.;4MYH_C:SER.239-.;4MYH_C:SER.241-.;4MYH_C:LEU.242-.;4MYH_C:LEU.245-.;4MYH_C:ASN.246-.;4MYH_C:GLN.249-.;4MYH_C:LEU.292-.;4MYH_C:ASN.293-.;4MYH_C:PHE.294-.;4MYH_C:LEU.295-.;4MYH_C:GLY.296-.;4MYH_C:SER.297-.;4MYH_C:VAL.298-.;4MYH_C:TYR.299-.;4MYH_C:ARG.300-.;4MYH_C:ASP.301-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 62.43;66.93;67.32;66.13;64.41;65.82;67.1;67.39;65.85;70.04;72.56;71.97;69.79;68.34;61.37;69.5;66.61;65.3;65.86;64.61 62.43000030517578;66.93000030517578;67.31999969482422;66.12999725341797;64.41000366210938;65.81999969482422;67.0999984741211;67.38999938964844;65.85000610351562;70.04000091552734;72.55999755859375;71.97000122070312;69.78999328613281;68.34000396728516;61.369998931884766;69.5;66.61000061035156;65.30000305175781;65.86000061035156;64.61000061035156 59.13500213623047;61.08000183105469;61.779998779296875;62.310001373291016;60.6200008392334;60.69000053405762;61.14999961853027;61.47500038146973;61.09000015258789;63.08000183105469;63.364999771118164;64.19500350952148;64.83000183105469;63.980003356933594;54.369998931884766;63.980003356933594;64.29500198364258;63.06500053405762;63.06500053405762;62.614999771118164 False 20.0 20.0 0.0 0.3561625480651855 0.3871099948883056 3.38 0.2899 0.2473 11.53 2.96 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.64 0.89 14048.0 2.5534799216732047 34.302430314972895 34.58000183105469 3.38 3.38 ? 4MYH True 0.0426 False False 4MYH_GSH_D 4myh 2013-09-27 dimeric X-RAY DIFFRACTION TRANSPORT PROTEIN 6.5 3.38 4myh__1__1.C__1.D 4myh 1 artifact 16 4 1.C B 1 598 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416 1.A;1.C A;B 1;1 598;598 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416 1.D B 2 4myh__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 46.93300000000001;-55.85535;-91.8063 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 16 4 1.C_293_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_297_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.C_187_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_300_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C B 1 598 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416 1.A;1.C A;B 1;1 598;598 CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416;CATH__1.20.1560.10,CATH__3.40.50.300,Pfam__PF00005,Pfam__PF00664,UniProt__P40416 1.C_293_292;1.C_297_296;1.C_187_186;1.C_300_299 1.A_294_293;1.C_180_179;1.C_183_182;1.C_187_186;1.C_238_237;1.C_242_241;1.C_245_244;1.C_246_245;1.C_249_248;1.C_293_292;1.C_294_293;1.C_296_295;1.C_297_296;1.C_298_297;1.C_300_299;1.C_301_300 15.0 2.14 18.0 1.84 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['55', '677', '42', '47', '367', '2242', '2112', '117', '116', '285'] ['83.46', '88.03', '47.49', '55.93', '64.68', '80.01', '79.99', '48.82', '54.52', '116.01'] ['22.58', '21.59', '12.65', '11.91', '36.90', '29.77', '30.57', '6.67', '8.42', '49.22'] ['24.01', '2.51', '17.46', '27.62', '0.60', '0.00', '0.35', '32.53', '39.17', '1.74'] ['0.00', '0.30', '0.00', '0.00', '4.63', '1.47', '1.94', '0.00', '0.00', '3.51'] ['111.14', '-70.22', '-114.30', '123.17', '-156.19', '-123.85', '56.37', '-113.03', '109.31', '150.47'] ['O11,C1', 'CD1,N2', 'C2,N3', 'CB2,SG2'] ['7201', '1901', '1637', '136'] ['1.22', '1.34', '1.33', '1.81'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.01'] ['2.07', '5.61', '5.53', '-2.48'] ['1.28', '1.46', '1.45', '1.76'] ['CB1,CG1,CD1', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '3342', '85', '34', '303'] ['113.04', '111.16', '109.76', '114.19', '112.74'] ['2.23', '2.72', '2.06', '1.12', '3.47'] ['0.17', '0.03', '1.26', '3.26', '0.09'] ['-2.65', '2.18', '2.70', '-5.66', '2.04'] ['107.12', '117.09', '115.34', '107.83', '119.83'] ['SG2', 'O2', 'HSG'] ['2.58', '2.26', '1.49'] ['0.74', '0.68', '0.57'] ['9', '20', '65'] Fail GSH -1383675 298 4Z3D__E__GSH 0.901 0.112 24.7 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.068;0.084;0.057;0.081;0.125;0.1;0.105;0.114;0.086;0.07;0.063;0.067;0.063;0.071;0.088;0.066;0.073;0.075;0.135;0.094;0.125;0.058;0.073;0.074;0.083;0.055;0.078;0.079;0.068;0.069;0.096;0.069;0.046;0.082;0.143;0.086;0.077;0.081;0.063;0.095;0.171;0.182;0.073 -1.005;-0.639;-0.916;-0.559;-0.307;-0.182;0.061;-0.078;-0.361;-0.695;-0.977;-0.955;-0.794;-0.675;-0.442;-0.772;-0.647;-0.845;0.521;-0.271;-0.102;-1.093;-0.605;-0.629;-0.468;-0.957;-0.571;-0.412;-0.893;-0.714;-0.729;-0.585;-1.11;-0.359;1.085;-0.493;-0.558;-0.604;-0.905;-0.143;1.23;1.629;nan 0.984;0.962;0.98;0.963;0.908;0.959;0.937;0.939;0.925;0.945;0.96;0.956;0.958;0.98;0.968;0.969;0.973;0.972;0.866;0.943;0.901;0.963;0.954;0.958;0.927;0.985;0.952;0.969;0.969;0.975;0.971;0.956;0.976;0.925;0.904;0.946;0.935;0.955;0.982;0.947;0.939;0.914;0.978 1.0;1.0;1.0;1.0;1.0;1.0;0.7300000000000001;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.945;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.58;12.43;11.21;10.73;11.93;14.3;15.86;14.17;11.49;11.39;13.36;11.66;13.22;15.2;16.99;13.04;10.13;11.78;15.5;18.2;15.72;14.88;19.16;18.33;16.25;15.28;19.55;14.41;18.42;13.9;17.16;16.4;21.14;25.33;26.4;27.47;25.65;27.65;31.39;24.6;27.43;28.29;30.14;24.46;31.11;27.0;28.83;28.05;28.18;26.74;28.98;27.67;27.11;23.86;27.51;24.75;28.5;30.52;33.79;29.28;28.69;29.13;28.52;30.73;30.96;29.37;26.67;22.71;21.95;22.2;23.47;25.56;20.43;18.92;19.28;17.3;16.93;15.75;19.36;18.85;18.45;19.88;16.73;18.02;14.66;15.77;14.64;14.57;15.1;17.38;22.57;18.29;22.08;14.43;11.82;14.3;14.51;12.84;12.24;11.1;10.61;10.47;11.43;10.15;10.87;12.7;11.55;10.49;13.19;12.07;12.76;11.75;10.43;12.04;13.15;15.64;15.69;13.21;13.25;13.83;15.25;14.9;15.68;15.77;17.06;17.48;15.14;17.68;18.25;20.38;22.43;21.44;21.79;16.78;16.99;14.24;16.71;18.18;22.39;34.83;37.43;15.4;13.04;15.28;14.15;13.9;15.56;16.59;17.74;17.44;16.5;20.58;29.17;37.17;42.62;32.4;28.88;38.33;14.35;14.98;16.73;16.68;14.21;16.61;14.9;14.48;13.73;11.44;12.05;17.69;18.33;23.71;23.1;25.84;18.57;18.77;24.99;24.62;20.63;20.56;29.02;25.55;21.24;19.0;18.29;19.64;16.22;16.27;17.79;14.52;12.0;11.77;13.81;11.8;13.21;11.6;10.59;11.61;10.97;11.99;15.26;10.54;15.07;14.24;15.97;11.97;13.09;10.76;10.63;11.55;9.96;9.65;11.48;11.0;11.74;13.9;12.54;8.99;11.56;11.71;13.67;12.66;11.98;9.6;9.77;12.47;11.81;11.51;9.99;11.48;10.76;12.31;16.15;16.23;17.99;16.44;17.24;20.95;14.56;15.78;19.03;17.83;19.76;17.75;16.44;19.17;19.74;23.13;20.07;19.59;21.12;21.03;23.6;21.48;25.03;23.26;27.74;30.8;28.83;30.27;31.51;31.29;31.44;18.11;18.12;16.54;21.68;16.27;16.6;20.87;19.05;18.3;19.41;17.89;17.06;17.82;17.55;17.42;20.7;21.14;23.04;18.06;24.7;21.96;24.61;17.8;12.89;17.06;24.66;20.47;17.96;15.55;14.49;18.45;19.67;25.51;27.26;18.71;26.49;26.97;29.07;28.4;28.38;26.98;28.31;27.33;24.68;12.82;14.65;14.61;14.42;11.61;11.12;9.99;12.37;13.72;13.01;12.63;11.84;12.69;12.75;11.24;11.73;11.97;13.16;12.51;13.04;12.83;11.91;12.79;13.31;14.29;14.45;12.94;11.6;10.16;12.56;10.7;10.94;9.32;10.17;11.17;13.42;12.81;13.19;17.14;15.35;14.08;17.68;14.58;16.0;12.99;16.2;12.59;13.79 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;12;10;8;6;9;8;8;12;10;6;8;9;7;7;9;9;7;12;12;8;7;7;6;13;5;8;8;10;7;8;5;15;8;8;9;9;6;5;6;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z3D_A:ILE.16-.;4Z3D_A:ILE.92-.;4Z3D_A:ALA.93-.;4Z3D_A:PHE.94-.;4Z3D_A:LYS.95-.;4Z3D_A:VAL.96-.;4Z3D_A:ALA.97-.;4Z3D_A:ASP.98-.;4Z3D_A:PRO.99-.;4Z3D_A:THR.100-.;4Z3D_A:PHE.102-.;4Z3D_A:GLN.105-.;4Z3D_A:ALA.106-.;4Z3D_A:THR.109-.;4Z3D_A:ASN.113-.;4Z3D_A:SER.138-.;4Z3D_A:SER.139-.;4Z3D_A:ILE.140-.;4Z3D_A:MET.141-.;4Z3D_A:SER.142-.;4Z3D_A:ARG.144-.;4Z3D_A:PHE.174-.;4Z3D_A:PRO.189-.;4Z3D_A:SER.190-.;4Z3D_A:SER.191-.;4Z3D_A:ALA.192-.;4Z3D_A:TYR.193-.;4Z3D_A:GLY.194-.;4Z3D_A:VAL.195-.;4Z3D_A:THR.196-.;4Z3D_A:LYS.197-.;4Z3D_A:CYS.226-.;4Z3D_A:PRO.227-.;4Z3D_A:GLY.228-.;4Z3D_A:TRP.229-.;4Z3D_A:VAL.230-.;4Z3D_A:THR.232-.;4Z3D_A:ASP.233-.;4Z3D_A:MET.234-.;4Z3D_A:ALA.235-.;4Z3D_A:GLY.236-.;4Z3D_A:ALA.239-.;4Z3D_F:NDP..-. 4.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 26.31;31.25;21.99;20.37;19.12;24.54;19.39;24.73;24.99;23.81;26.99;26.48;11.47;29.96;35.8;31.21;22.41;23.31;29.31;20.62 26.309999465942383;31.25;21.989999771118164;20.369998931884766;19.1200008392334;24.540000915527344;19.389999389648438;24.73000144958496;24.989999771118164;23.809999465942383;26.989999771118164;26.479999542236328;11.469999313354492;29.959999084472656;35.79999923706055;31.21000099182129;22.40999984741211;23.309999465942383;29.309999465942383;20.6200008392334 20.124999046325684;19.469999313354492;18.3100004196167;18.420000076293945;16.25;20.464999198913574;19.760000228881836;20.369998931884766;20.005000114440918;21.14000129699707;21.989999771118164;19.670000076293945;21.130001068115234;24.270000457763672;24.039999961853027;18.06999969482422;17.799999237060547;17.854999542236328;18.940000534057617;16.7450008392334 False 20.0 20.0 0.0 0.3371946811676025 3.908902406692505 1.8 0.21 0.18 2.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.22 0.55 9597.0 1.1818414647285027 20.20056588080596 18.40999984741211 1.8 1.5 4Z3D True 0.03 False True 4Z3D_GSH_E 4z3d 2015-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 4.6 1.8 4z3d__1__1.A__1.E_1.F 4z3d 1 holo 67 46 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.E;1.F A;A 2;3 4z3d__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 7.5154499999999995;0.5249499999999999;-12.868300000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 25 9 1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_193_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_193_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_193_type:hydrophobic_contacts;1.A_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_139_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.F;1.M A;A 3;4 1.A_95_94;1.A_98_97;1.A_139_138;1.A_192_191;1.A_94_93;1.A_193_192 1.A_93_92;1.A_94_93;1.A_95_94;1.A_96_95;1.A_97_96;1.A_98_97;1.A_102_101;1.A_105_104;1.A_109_108;1.A_138_137;1.A_139_138;1.A_140_139;1.A_141_140;1.A_190_189;1.A_191_190;1.A_192_191;1.A_193_192;1.A_194_193;1.A_197_196;1.A_226_225;1.A_228_227;1.A_229_228;1.A_234_233;1.A_235_234;1.A_236_235 14.0 1.72 12.0 6.47 15.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'C2,CA2,CB2,SG2'] ['928', '1831', '3545', '116'] ['24.35', '21.90', '83.71', '65.53'] ['6.45', '7.11', '30.53', '16.86'] ['2.89', '0.06', '29.40', '31.34'] ['0.54', '0.71', '0.00', '0.00'] ['-149.53', '27.45', '9.42', '133.87'] ['CA2,C2', 'C2,N3', 'CB2,SG2'] ['3516', '1637', '136'] ['1.52', '1.33', '1.81'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.02'] ['2.33', '2.69', '-2.96'] ['1.58', '1.39', '1.75'] ['CB1,CG1,CD1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '746', '3342', '34', '3515', '366', '1637', '34', '54'] ['113.04', '121.65', '111.16', '111.28', '120.45', '116.54', '122.99', '114.19', '110.43'] ['2.23', '2.57', '2.72', '1.43', '2.10', '2.02', '2.15', '1.12', '1.93'] ['0.04', '1.65', '7.86', '11.02', '0.04', '3.69', '0.24', '15.07', '13.85'] ['2.45', '3.66', '9.86', '-9.41', '-2.53', '6.44', '-3.57', '-16.17', '9.65'] ['118.50', '131.07', '137.99', '97.87', '115.14', '129.53', '115.33', '96.02', '129.02'] ['SG2'] ['2.57'] ['0.45'] ['35'] Pass GSH -1383677 300 4Z3D__G__GSH 0.824 0.148 26.69 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.082;0.071;0.07;0.08;0.141;0.092;0.197;0.181;0.176;0.103;0.101;0.113;0.075;0.055;0.05;0.056;0.075;0.101;0.08;0.065;0.056;0.073;0.117;0.074;0.064;0.062;0.064;0.08;0.062;0.071;0.075;0.054;0.095;0.064;0.061;0.067;0.059;0.058;0.06;0.084;0.075;0.067 -0.685;-0.936;-0.652;-0.582;-0.074;-0.36;1.935;0.99;1.324;-0.049;-0.095;-0.241;-0.55;-0.988;-1.071;-0.952;-0.611;-0.251;-0.568;-0.79;-1.139;-0.605;0.142;-0.629;-0.774;-0.938;-0.68;-0.627;-0.851;-1.093;-0.435;-0.961;-0.127;-0.895;-1.049;-0.753;-0.955;-1.004;-0.855;-0.323;-0.55;nan 0.971;0.977;0.966;0.957;0.933;0.898;0.89;0.899;0.936;0.894;0.968;0.946;0.937;0.979;0.981;0.978;0.97;0.969;0.942;0.954;0.979;0.929;0.957;0.945;0.976;0.968;0.972;0.962;0.976;0.966;0.956;0.97;0.915;0.96;0.975;0.968;0.949;0.981;0.959;0.953;0.967;0.979 1.0;1.0;1.0;1.0;1.0;1.0;0.8380000000000001;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9316666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.68;12.17;13.92;11.58;11.51;12.3;15.2;12.4;9.54;12.44;13.33;11.18;11.03;11.12;14.15;14.87;10.7;11.85;15.21;13.81;15.87;14.59;19.38;19.69;18.83;14.52;15.95;13.53;17.89;15.17;18.89;18.33;24.78;29.39;25.67;28.35;28.55;28.64;37.39;29.1;31.37;32.83;34.81;31.42;37.45;32.32;32.48;31.39;32.73;31.63;33.07;31.42;30.45;29.54;33.17;27.43;29.55;37.62;33.63;34.19;34.09;30.44;30.78;35.47;34.06;31.47;26.13;25.24;23.53;22.28;26.32;29.16;25.15;22.78;21.02;20.66;19.03;23.4;18.99;21.23;21.34;23.43;17.15;19.96;15.09;16.3;15.73;14.92;15.07;18.7;21.6;22.44;26.45;12.65;13.02;14.23;13.03;16.56;11.83;11.3;11.23;13.19;14.13;10.39;12.57;9.8;11.93;11.19;11.27;11.3;12.2;10.6;9.63;11.68;12.27;14.54;16.33;12.9;14.58;13.94;14.2;14.64;16.54;14.54;17.31;17.03;18.57;16.55;18.33;20.16;24.59;20.91;28.86;15.54;16.0;14.98;16.63;18.65;23.17;39.48;35.0;15.21;14.39;16.46;14.93;11.91;16.46;12.01;14.13;12.48;14.59;12.05;14.16;12.31;13.17;13.82;11.56;13.65;21.07;19.9;21.01;21.93;24.81;20.67;18.91;24.66;27.34;24.42;24.62;31.1;29.58;23.51;20.84;19.25;16.67;22.79;17.61;18.01;17.6;14.38;14.32;16.51;13.56;10.98;11.19;12.09;12.2;13.14;10.44;15.38;13.45;14.71;12.84;15.27;13.31;13.74;11.16;12.07;11.9;11.19;9.47;12.65;12.99;14.22;14.46;10.8;11.22;14.18;13.72;13.81;11.87;11.46;11.85;10.99;11.27;13.2;14.43;11.13;14.0;9.99;13.06;18.02;14.66;19.44;17.71;21.76;22.22;17.98;16.15;18.86;21.35;17.02;17.53;15.15;14.89;20.29;21.38;20.36;17.83;19.9;18.85;16.47;16.98;21.09;21.87;23.8;21.12;22.03;22.79;23.06;23.67;22.34;16.12;14.29;16.56;15.13;12.5;14.14;15.93;15.88;16.87;15.54;16.62;16.99;12.7;15.89;16.93;16.53;21.2;19.76;17.85;22.52;21.88;24.49;16.15;16.41;18.0;19.58;14.98;16.27;14.44;14.09;15.72;15.98;18.14;16.58;13.98;17.14;22.34;21.29;20.81;18.11;18.13;16.0;17.62;15.38;13.67;15.71;13.44;13.2;11.89;12.16;12.2;12.4;12.79;12.52;12.91;12.28;10.17;10.18;11.21;12.32;12.73;12.5;13.52;10.94;12.57;11.1;11.75;12.25;10.87;12.03;10.82;10.52;9.76;11.79;10.63;13.97;8.71;10.48;10.46;11.69;11.11;12.96;13.83;15.74;11.88;15.38;14.37;12.52;14.07;13.76;13.56;13.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;12;10;8;6;9;8;8;12;10;6;8;9;7;7;9;9;7;12;8;7;7;6;13;5;8;8;10;7;8;5;15;8;8;9;9;6;5;6;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z3D_B:ILE.16-.;4Z3D_B:ILE.92-.;4Z3D_B:ALA.93-.;4Z3D_B:PHE.94-.;4Z3D_B:LYS.95-.;4Z3D_B:VAL.96-.;4Z3D_B:ALA.97-.;4Z3D_B:ASP.98-.;4Z3D_B:PRO.99-.;4Z3D_B:THR.100-.;4Z3D_B:PHE.102-.;4Z3D_B:GLN.105-.;4Z3D_B:ALA.106-.;4Z3D_B:THR.109-.;4Z3D_B:ASN.113-.;4Z3D_B:SER.138-.;4Z3D_B:SER.139-.;4Z3D_B:ILE.140-.;4Z3D_B:MET.141-.;4Z3D_B:SER.142-.;4Z3D_B:PHE.174-.;4Z3D_B:PRO.189-.;4Z3D_B:SER.190-.;4Z3D_B:SER.191-.;4Z3D_B:ALA.192-.;4Z3D_B:TYR.193-.;4Z3D_B:GLY.194-.;4Z3D_B:VAL.195-.;4Z3D_B:THR.196-.;4Z3D_B:LYS.197-.;4Z3D_B:CYS.226-.;4Z3D_B:PRO.227-.;4Z3D_B:GLY.228-.;4Z3D_B:TRP.229-.;4Z3D_B:VAL.230-.;4Z3D_B:THR.232-.;4Z3D_B:ASP.233-.;4Z3D_B:MET.234-.;4Z3D_B:ALA.235-.;4Z3D_B:GLY.236-.;4Z3D_B:ALA.239-.;4Z3D_H:NDP..-. 4.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 29.5;29.14;23.69;18.78;20.25;24.18;23.71;25.88;29.27;27.9;27.4;32.86;13.64;33.2;45.45;35.91;23.13;22.18;21.15;26.64 29.5;29.14000129699707;23.690000534057617;18.780000686645508;20.25;24.18000030517578;23.71000099182129;25.8799991607666;29.270000457763672;27.899999618530273;27.399999618530273;32.86000061035156;13.640000343322754;33.20000076293945;45.45000076293945;35.90999984741211;23.130001068115234;22.18000030517578;21.149999618530273;26.64000129699707 23.414999961853027;21.125000953674316;19.140000343322754;20.104999542236328;16.559999465942383;23.510000228881836;21.149999618530273;20.56999969482422;20.56999969482422;22.18000030517578;19.635000228881836;19.3799991607666;18.839999198913574;21.53499984741211;24.480000495910645;16.979999542236328;16.0600004196167;16.0;15.630000114440918;16.505000114440918 False 20.0 20.0 0.0 0.3317139148712158 3.908902406692505 1.8 0.21 0.18 2.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.22 0.55 9597.0 1.1818414647285027 20.20056588080596 18.40999984741211 1.8 1.5 4Z3D True 0.03 False True 4Z3D_GSH_G 4z3d 2015-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 4.6 1.8 4z3d__1__1.B__1.G_1.H 4z3d 1 holo 68 45 1.B B 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.A;1.B A;B 1;1 276;276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1;CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.G;1.H B;B 2;3 4z3d__1__1.G 1 G GSH SMALLMOLECULE cofactor 9 -20.29765;-24.7518;11.61055 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 25 6 1.B_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_193_type:hydrophobic_contacts;1.B_139_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.B B 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.B B 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.N;1.H B;B 4;3 1.B_95_93;1.B_139_137;1.B_192_190;1.B_105_103;1.B_193_191 1.B_93_91;1.B_94_92;1.B_95_93;1.B_96_94;1.B_97_95;1.B_98_96;1.B_102_100;1.B_105_103;1.B_109_107;1.B_138_136;1.B_139_137;1.B_140_138;1.B_141_139;1.B_190_188;1.B_191_189;1.B_192_190;1.B_193_191;1.B_194_192;1.B_197_195;1.B_226_224;1.B_228_226;1.B_229_227;1.B_234_232;1.B_235_233;1.B_236_234 14.0 2.53 12.0 6.76 15.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['928', '1831', '1178', '1624'] ['65.93', '66.92', '95.05', '92.01'] ['3.89', '3.52', '4.28', '4.00'] ['44.65', '39.55', '56.10', '31.53'] ['0.00', '0.00', '0.00', '0.00'] ['-107.76', '72.73', '78.39', '-98.06'] ['OE1,CD1', 'CA2,C2', 'O2,C2', 'CB2,SG2'] ['10000', '3516', '10000', '136'] ['1.23', '1.52', '1.23', '1.81'] ['0.02', '0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.02'] ['-2.30', '2.96', '-7.06', '-2.61'] ['1.18', '1.60', '1.09', '1.76'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['2669', '471', '1899', '746', '3342', '34', '366', '1637', '34', '54'] ['122.02', '115.83', '122.95', '121.65', '111.16', '111.28', '116.54', '122.99', '114.19', '110.43'] ['1.83', '1.73', '1.69', '2.57', '2.72', '1.43', '2.02', '2.15', '1.12', '1.93'] ['0.03', '3.67', '0.14', '2.61', '5.91', '24.36', '5.97', '0.06', '2.09', '7.48'] ['-2.26', '5.12', '-3.28', '5.32', '9.14', '-18.76', '7.57', '-7.52', '-4.62', '6.34'] ['117.88', '124.70', '117.41', '135.33', '136.04', '84.53', '131.81', '106.86', '109.00', '122.66'] ['HG12'] ['2.13'] ['0.48'] ['25'] Pass GSH -1383679 302 4Z3D__I__GSH 0.886 0.136 28.65 1.0 20.0 1.0 C 301.0 I 2.0 . True 0.089;0.1;0.069;0.081;0.113;0.161;0.194;0.169;0.107;0.105;0.119;0.06;0.053;0.063;0.096;0.109;0.064;0.093;0.093;0.053;0.056;0.107;0.181;0.108;0.072;0.085;0.053;0.072;0.078;0.101;0.082;0.091;0.111;0.128;0.06;0.092;0.079;0.065;0.068;0.133;0.161;0.089 -0.525;-0.274;-0.672;-0.559;-0.482;1.173;1.874;0.799;0.032;-0.01;0.323;-1.064;-0.998;-0.832;-0.31;-0.002;-0.808;-0.434;-0.311;-1.005;-1.139;0.032;1.289;-0.02;-0.611;-0.411;-0.877;-0.804;-0.538;-0.656;-0.259;-0.268;0.159;0.709;-1.071;-0.264;-0.636;-0.865;-0.692;0.552;1.202;nan 0.977;0.966;0.951;0.956;0.949;0.91;0.858;0.958;0.967;0.919;0.943;0.957;0.963;0.967;0.966;0.921;0.953;0.949;0.919;0.973;0.964;0.925;0.916;0.918;0.937;0.969;0.97;0.958;0.972;0.939;0.941;0.951;0.907;0.934;0.972;0.905;0.934;0.977;0.96;0.92;0.954;0.967 1.0;1.0;1.0;1.0;1.0;1.0;0.868;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9133333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.97;13.81;14.04;13.74;13.31;15.97;14.91;18.2;14.4;14.55;15.39;14.44;14.23;13.35;14.06;15.61;14.08;18.56;20.91;18.39;19.89;18.14;20.41;25.68;20.75;20.75;21.19;19.24;20.67;19.03;23.55;19.91;26.04;28.0;26.95;26.93;27.09;32.79;33.49;29.56;31.43;33.34;31.73;32.77;35.73;33.71;32.72;32.0;32.25;32.14;31.25;31.02;33.51;27.76;29.8;30.19;30.02;31.27;37.69;29.44;30.85;26.32;29.63;31.58;32.59;31.31;27.49;25.42;22.88;25.99;25.56;23.64;21.9;21.76;21.51;20.43;20.61;24.05;21.08;22.56;23.84;25.92;21.87;22.48;18.12;16.17;19.21;16.39;18.79;21.09;21.7;22.06;26.02;17.95;17.93;21.24;17.91;18.84;16.79;15.72;16.49;12.72;16.85;14.82;16.42;12.83;12.53;15.64;14.69;13.4;15.2;14.48;13.54;14.86;14.05;17.63;21.38;16.04;15.95;17.48;16.68;19.77;20.24;18.68;21.16;21.13;19.6;20.62;20.7;22.01;27.63;28.92;29.25;20.09;21.42;19.84;18.02;23.85;28.49;47.03;41.97;18.29;17.82;19.67;18.77;15.9;18.75;17.82;17.48;19.39;20.0;16.06;16.05;18.63;17.91;19.35;18.81;18.36;23.23;22.9;25.5;25.12;26.09;24.3;21.68;24.55;29.08;26.18;29.17;29.47;31.07;23.78;24.82;21.92;21.58;25.18;23.01;19.69;17.26;19.6;16.65;19.77;19.41;17.05;16.4;15.24;17.2;15.33;15.06;16.7;12.24;17.14;15.75;15.69;15.51;18.17;16.73;16.14;15.18;16.84;15.8;15.67;16.95;17.06;17.92;14.31;15.55;14.97;14.09;14.26;14.48;17.45;15.46;11.07;17.42;15.03;14.85;15.42;14.98;15.1;15.33;16.56;20.05;18.68;19.38;23.13;27.09;18.01;19.5;20.92;21.7;17.78;18.26;16.93;19.75;22.67;23.31;23.35;20.9;20.41;21.37;21.47;24.07;25.32;24.22;24.99;25.33;27.22;28.62;29.42;31.33;29.89;19.55;17.83;20.26;19.54;19.44;19.67;19.49;20.72;20.85;20.07;20.28;20.78;19.17;16.78;21.55;20.66;19.66;19.1;20.24;24.47;27.06;23.75;17.81;21.07;20.28;26.24;18.44;22.06;18.82;16.29;20.19;20.25;26.07;25.77;19.52;27.04;23.28;25.07;28.89;27.62;29.39;25.07;26.95;24.89;16.45;16.81;16.35;15.68;14.49;11.9;14.97;13.93;13.52;11.27;11.93;11.67;13.36;13.76;13.81;14.69;13.97;13.35;14.41;15.19;11.9;14.46;14.8;15.67;18.55;15.1;17.11;15.16;11.6;13.33;14.39;13.17;14.37;13.45;13.1;17.14;15.71;15.65;16.4;20.31;16.95;16.61;15.9;18.06;14.61;14.31;15.41;14.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;12;10;8;6;9;8;8;12;10;6;8;9;7;7;9;9;7;12;8;7;7;6;13;5;8;8;10;7;8;5;15;8;8;9;9;6;5;6;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z3D_C:ILE.16-.;4Z3D_C:ILE.92-.;4Z3D_C:ALA.93-.;4Z3D_C:PHE.94-.;4Z3D_C:LYS.95-.;4Z3D_C:VAL.96-.;4Z3D_C:ALA.97-.;4Z3D_C:ASP.98-.;4Z3D_C:PRO.99-.;4Z3D_C:THR.100-.;4Z3D_C:PHE.102-.;4Z3D_C:GLN.105-.;4Z3D_C:ALA.106-.;4Z3D_C:THR.109-.;4Z3D_C:ASN.113-.;4Z3D_C:SER.138-.;4Z3D_C:SER.139-.;4Z3D_C:ILE.140-.;4Z3D_C:MET.141-.;4Z3D_C:SER.142-.;4Z3D_C:PHE.174-.;4Z3D_C:PRO.189-.;4Z3D_C:SER.190-.;4Z3D_C:SER.191-.;4Z3D_C:ALA.192-.;4Z3D_C:TYR.193-.;4Z3D_C:GLY.194-.;4Z3D_C:VAL.195-.;4Z3D_C:THR.196-.;4Z3D_C:LYS.197-.;4Z3D_C:CYS.226-.;4Z3D_C:PRO.227-.;4Z3D_C:GLY.228-.;4Z3D_C:TRP.229-.;4Z3D_C:VAL.230-.;4Z3D_C:THR.232-.;4Z3D_C:ASP.233-.;4Z3D_C:MET.234-.;4Z3D_C:ALA.235-.;4Z3D_C:GLY.236-.;4Z3D_C:ALA.239-.;4Z3D_J:NDP..-. 4.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 26.25;32.7;28.59;22.74;25.56;27.34;25.97;23.62;24.59;28.86;29.34;32.59;16.88;37.59;50.17;38.83;24.98;27.42;21.79;27.19 26.25;32.70000076293945;28.59000015258789;22.740001678466797;25.559999465942383;27.34000015258789;25.969999313354492;23.6200008392334;24.59000015258789;28.85999870300293;29.34000015258789;32.59000015258789;16.8799991607666;37.59000015258789;50.16999816894531;38.82999801635742;24.979999542236328;27.420000076293945;21.790000915527344;27.190000534057617 24.59000015258789;23.585000038146973;21.350000381469727;20.40999984741211;21.869998931884766;24.59000015258789;23.010000228881836;23.429999351501465;23.849998474121094;24.220001220703125;23.315000534057617;20.579999923706055;21.06999969482422;25.725000381469727;26.06999969482422;20.25;20.265000343322754;20.215001106262207;19.549999237060547;20.40999984741211 False 20.0 20.0 0.0 0.3215382099151611 3.908902406692505 1.8 0.21 0.18 2.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.22 0.55 9597.0 1.1818414647285027 20.20056588080596 18.40999984741211 1.8 1.5 4Z3D True 0.03 False True 4Z3D_GSH_I 4z3d 2015-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 4.6 1.8 4z3d__2__1.C__1.I_1.J 4z3d 2 holo 66 40 1.C C 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.C C 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.I;1.J C;C 2;3 4z3d__2__1.I 1 I GSH SMALLMOLECULE cofactor 10 -12.717849999999999;-29.97095;-47.1562 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 9 1.C_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_190_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_105_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_193_type:hydrophobic_contacts;1.C_139_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.C C 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.C C 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.O;1.J C;C 4;3 1.C_95_92;1.C_190_187;1.C_98_95;1.C_139_136;1.C_192_189;1.C_94_91;1.C_105_102;1.C_193_190 1.C_93_90;1.C_94_91;1.C_95_92;1.C_96_93;1.C_97_94;1.C_98_95;1.C_102_99;1.C_105_102;1.C_109_106;1.C_138_135;1.C_139_136;1.C_140_137;1.C_141_138;1.C_190_187;1.C_191_188;1.C_192_189;1.C_193_190;1.C_194_191;1.C_197_194;1.C_226_223;1.C_228_225;1.C_229_226;1.C_234_231;1.C_235_232;1.C_236_233 15.0 2.21 12.0 5.26 15.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['928', '1831', '3545', '117', '116'] ['19.30', '19.08', '61.51', '36.23', '57.83'] ['6.84', '7.37', '30.53', '8.95', '5.80'] ['1.38', '1.49', '7.20', '19.25', '46.55'] ['2.59', '1.47', '0.03', '0.00', '0.00'] ['-154.60', '24.61', '31.62', '-99.76', '116.69'] ['OE1,CD1', 'CA2,N2', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['10000', '6970', '3516', '34', '10000', '136'] ['1.23', '1.45', '1.52', '1.53', '1.23', '1.81'] ['0.02', '0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.03', '0.00', '0.02'] ['-2.09', '2.31', '2.09', '-4.47', '-3.48', '-2.64'] ['1.19', '1.50', '1.58', '1.48', '1.16', '1.76'] ['CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['746', '3342', '34', '85', '3515', '366', '1637', '34', '54'] ['121.65', '111.16', '111.28', '109.76', '120.45', '116.54', '122.99', '114.19', '110.43'] ['2.57', '2.72', '1.43', '2.06', '2.10', '2.02', '2.15', '1.12', '1.93'] ['1.80', '8.76', '9.49', '4.93', '0.00', '3.58', '0.11', '5.63', '11.69'] ['5.01', '10.19', '-8.33', '-4.77', '-2.62', '6.38', '-3.51', '-7.77', '8.53'] ['134.53', '138.89', '99.40', '99.93', '114.93', '129.42', '115.47', '105.46', '126.86'] Pass GSH -1383681 304 4Z3D__K__GSH 0.851 0.127 29.81 1.0 20.0 1.0 D 301.0 K 2.0 . True 0.07;0.072;0.066;0.07;0.091;0.136;0.146;0.157;0.202;0.099;0.112;0.074;0.052;0.075;0.074;0.064;0.057;0.078;0.108;0.048;0.069;0.115;0.137;0.091;0.064;0.078;0.08;0.071;0.07;0.085;0.079;0.058;0.064;0.092;0.087;0.066;0.078;0.065;0.088;0.128;0.119;0.069 -0.959;-0.913;-0.733;-0.814;-0.802;0.618;0.896;0.608;1.811;-0.127;0.16;-0.846;-1.018;-0.597;-0.674;-0.808;-0.934;-0.776;-0.014;-1.095;-0.838;0.182;0.5;-0.324;-0.774;-0.571;-0.395;-0.827;-0.695;-0.889;-0.334;-0.886;-0.68;-0.193;-0.471;-0.773;-0.652;-0.865;-0.285;0.463;0.346;nan 0.976;0.97;0.956;0.938;0.925;0.906;0.888;0.864;0.888;0.919;0.942;0.931;0.98;0.952;0.976;0.958;0.972;0.941;0.896;0.98;0.942;0.949;0.893;0.925;0.971;0.968;0.943;0.957;0.973;0.955;0.95;0.967;0.965;0.936;0.923;0.963;0.949;0.976;0.957;0.907;0.941;0.977 1.0;1.0;1.0;1.0;1.0;1.0;0.836;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9483333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.31;11.86;10.44;11.34;12.48;17.17;13.69;17.09;10.31;14.38;17.79;12.95;14.52;13.36;16.11;17.01;14.88;14.8;18.05;16.43;16.35;19.39;22.93;22.01;21.44;19.85;18.33;18.19;24.04;19.17;20.17;21.4;21.82;29.55;30.66;30.38;31.39;30.94;31.66;31.11;32.36;32.4;34.56;36.49;32.8;31.67;33.47;33.5;32.57;28.03;32.37;33.56;32.08;33.4;30.07;32.94;33.29;34.34;36.89;33.53;34.71;30.98;33.02;34.24;34.99;35.36;30.69;29.06;26.73;27.72;29.89;31.82;28.69;25.88;27.42;27.34;22.68;26.37;28.17;27.56;30.27;27.5;28.99;28.56;20.73;21.18;21.15;17.32;20.65;20.22;27.85;25.23;25.34;16.55;19.71;20.29;16.89;22.06;17.02;17.57;17.01;13.68;15.02;16.78;18.24;12.0;13.94;12.82;12.9;12.71;15.41;14.0;14.32;12.39;13.69;18.61;19.09;16.26;14.48;17.17;17.26;22.15;19.59;18.51;17.34;22.29;22.99;22.59;20.75;26.3;29.43;28.4;28.22;20.36;23.79;23.51;21.07;21.57;28.14;41.11;34.94;18.84;19.01;19.49;20.85;17.0;18.23;21.99;23.61;21.55;24.05;21.23;21.23;21.66;20.91;17.06;19.97;18.15;26.46;26.57;27.32;28.17;29.99;26.16;28.52;28.89;30.31;25.43;31.2;34.09;29.78;26.17;24.96;23.59;25.68;30.07;25.64;20.09;19.17;16.85;18.85;20.74;15.8;14.81;15.87;14.76;16.01;16.78;17.41;19.78;17.67;21.93;18.76;18.1;18.41;18.04;16.68;17.49;16.82;14.82;15.48;16.03;20.22;18.9;18.82;12.59;16.56;16.29;13.86;14.53;17.17;15.55;13.49;11.99;14.26;14.96;13.38;15.19;14.03;16.26;15.09;16.72;19.7;16.6;17.04;25.69;27.9;18.0;16.71;17.44;19.27;18.77;16.69;18.03;19.64;18.17;21.21;20.55;18.53;20.51;18.97;21.72;18.36;22.88;24.89;25.89;24.15;24.55;28.03;30.21;30.01;27.73;17.86;16.78;18.93;14.14;15.43;19.38;17.89;20.67;20.57;21.4;22.48;16.48;16.03;17.97;20.07;21.23;25.56;23.53;21.56;23.6;24.67;25.24;23.02;19.29;21.19;23.55;18.48;19.5;18.41;16.42;20.41;21.8;24.81;24.59;20.11;25.29;24.65;28.56;26.99;26.95;27.09;25.27;26.88;22.32;14.45;14.55;18.04;15.85;14.68;12.06;15.8;12.14;14.47;12.98;14.53;10.62;12.84;12.13;12.0;13.9;13.63;13.67;11.89;12.17;12.21;12.88;14.12;14.59;17.35;14.78;16.45;14.25;12.13;16.03;13.86;12.22;13.23;14.06;13.71;15.8;15.17;15.46;16.43;17.68;13.93;17.27;17.43;15.76;14.43;14.75;13.61;16.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;12;10;8;6;9;8;8;12;10;6;8;9;7;7;9;9;7;12;8;7;7;6;13;5;8;8;10;7;8;5;15;8;8;9;9;6;5;6;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 8;8;5;11;7;7;5;8;7;7;11;9;5;7;8;6;6;8;8;6;11;7;6;6;5;12;4;7;7;9;6;7;4;14;7;7;8;8;5;4;5;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Z3D_D:ILE.16-.;4Z3D_D:ILE.92-.;4Z3D_D:ALA.93-.;4Z3D_D:PHE.94-.;4Z3D_D:LYS.95-.;4Z3D_D:VAL.96-.;4Z3D_D:ALA.97-.;4Z3D_D:ASP.98-.;4Z3D_D:PRO.99-.;4Z3D_D:THR.100-.;4Z3D_D:PHE.102-.;4Z3D_D:GLN.105-.;4Z3D_D:ALA.106-.;4Z3D_D:THR.109-.;4Z3D_D:ASN.113-.;4Z3D_D:SER.138-.;4Z3D_D:SER.139-.;4Z3D_D:ILE.140-.;4Z3D_D:MET.141-.;4Z3D_D:SER.142-.;4Z3D_D:PHE.174-.;4Z3D_D:PRO.189-.;4Z3D_D:SER.190-.;4Z3D_D:SER.191-.;4Z3D_D:ALA.192-.;4Z3D_D:TYR.193-.;4Z3D_D:GLY.194-.;4Z3D_D:VAL.195-.;4Z3D_D:THR.196-.;4Z3D_D:LYS.197-.;4Z3D_D:CYS.226-.;4Z3D_D:PRO.227-.;4Z3D_D:GLY.228-.;4Z3D_D:TRP.229-.;4Z3D_D:VAL.230-.;4Z3D_D:THR.232-.;4Z3D_D:ASP.233-.;4Z3D_D:MET.234-.;4Z3D_D:ALA.235-.;4Z3D_D:GLY.236-.;4Z3D_D:ALA.239-.;4Z3D_L:NDP..-. 5.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 35.03;30.78;29.93;22.89;24.65;29.1;23.98;27.31;28.73;31.87;31.69;32.91;20.74;35.5;44.88;40.67;25.87;27.94;23.3;28.34 35.029998779296875;30.780000686645508;29.93000030517578;22.889999389648438;24.649999618530273;29.100000381469727;23.979999542236328;27.309999465942383;28.73000144958496;31.869998931884766;31.690000534057617;32.90999984741211;20.740001678466797;35.5;44.880001068115234;40.66999816894531;25.869998931884766;27.940000534057617;23.299999237060547;28.34000015258789 27.5;25.285000801086426;22.90999984741211;20.649999618530273;24.959999084472656;25.68000030517578;24.804999351501465;23.979999542236328;24.649999618530273;24.59000015258789;22.93000030517578;21.97000026702881;21.93000030517578;23.549999237060547;25.559999465942383;20.549999237060547;19.395000457763672;19.59000015258789;18.80500030517578;20.549999237060547 False 20.0 20.0 0.0 0.3277251720428467 3.908902406692505 1.8 0.21 0.18 2.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.22 0.55 9597.0 1.1818414647285027 20.20056588080596 18.40999984741211 1.8 1.5 4Z3D True 0.03 False True 4Z3D_GSH_K 4z3d 2015-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 4.6 1.8 4z3d__2__1.D__1.K_1.L 4z3d 2 holo 66 42 1.D D 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.C;1.D C;D 1;1 276;276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1;CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.K;1.L D;D 2;3 4z3d__2__1.K 1 K GSH SMALLMOLECULE cofactor 10 -40.409499999999994;-64.66189999999997;-54.45344999999999 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 25 6 1.D_95_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.D_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_193_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_193_type:hydrophobic_contacts;1.D_139_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.D D 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.D D 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.P;1.L D;D 4;3 1.D_193_190;1.D_192_189;1.D_139_136;1.D_95_92 1.D_93_90;1.D_94_91;1.D_95_92;1.D_96_93;1.D_97_94;1.D_98_95;1.D_102_99;1.D_105_102;1.D_109_106;1.D_138_135;1.D_139_136;1.D_140_137;1.D_141_138;1.D_190_187;1.D_191_188;1.D_192_189;1.D_193_190;1.D_194_191;1.D_197_194;1.D_226_223;1.D_228_225;1.D_229_226;1.D_234_231;1.D_235_232;1.D_236_233 15.0 2.51 12.0 5.5 15.0 ['N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '928', '1831', '3406', '3314', '116', '1178', '1624'] ['69.17', '72.17', '72.17', '48.77', '48.88', '39.91', '77.09', '73.81'] ['32.74', '3.71', '3.29', '21.50', '20.54', '35.73', '4.10', '4.01'] ['2.56', '50.91', '44.83', '0.18', '0.30', '6.57', '38.02', '13.23'] ['4.76', '0.00', '0.00', '2.23', '1.81', '4.31', '0.00', '0.00'] ['-155.63', '-101.50', '78.01', '-112.62', '71.57', '-76.72', '96.47', '-79.77'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.02', '0.00'] ['-3.17', '2.53', '-3.64', '-6.13'] ['1.16', '1.59', '1.49', '1.11'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '2669', '471', '746', '3342', '34', '366', '1637', '34', '54'] ['113.04', '122.02', '115.83', '121.65', '111.16', '111.28', '116.54', '122.99', '114.19', '110.43'] ['2.23', '1.83', '1.73', '2.57', '2.72', '1.43', '2.02', '2.15', '1.12', '1.93'] ['0.22', '0.15', '3.33', '0.90', '1.30', '19.17', '1.05', '0.89', '1.68', '4.64'] ['2.91', '-3.44', '4.92', '3.95', '7.45', '-15.12', '5.13', '-5.91', '-4.26', '4.87'] ['119.53', '115.72', '124.37', '131.82', '131.43', '89.72', '126.89', '110.31', '109.41', '119.81'] ['HG12', 'C3'] ['2.15', '2.45'] ['0.47', '0.46'] ['27', '32'] Pass GSH -1384015 52 2WCI__D__GSH 0.975 0.11 18.94 1.0 20.0 1.0 A 1115.0 D 3.0 . True 0.053;0.081;0.069;0.054;0.072;0.078;0.099;0.09;0.098;0.076;0.073;0.081;0.063;0.077;0.052;0.078;0.119;0.087;0.095;0.067;0.058;0.073;0.072;0.061;0.095;0.086;0.086;0.121;0.133;0.076;0.079;0.064;0.085;0.092;0.074;0.095;0.097 -1.144;-0.549;-1.122;-0.987;-0.51;-0.43;-0.142;-0.342;-0.474;-0.53;-0.89;-0.698;-1.119;-0.845;-1.018;-0.511;0.484;-0.343;-0.205;-0.884;-0.886;-0.862;-0.537;-0.734;0.068;-0.525;-0.594;0.284;0.479;-1.02;-0.493;-0.808;-0.183;-0.18;-0.722;nan;nan 0.979;0.99;0.972;0.986;0.993;0.986;0.964;0.932;0.956;0.971;0.971;0.941;0.972;0.967;0.966;0.943;0.958;0.965;0.943;0.974;0.979;0.968;0.98;0.979;0.978;0.935;0.975;0.972;0.938;0.98;0.936;0.975;0.991;0.972;0.969;0.998;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.02;13.78;14.5;14.79;13.82;14.53;14.48;16.35;14.61;17.08;15.37;16.59;14.8;15.43;15.82;15.53;14.48;16.26;16.93;16.79;17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.15;14.55;15.7;15.33;13.99;14.0;15.35;17.38;17.17;16.5;17.65;22.81;28.22;32.27;29.64;16.69;17.08;17.32;16.34;16.6;17.02;17.87;18.14;17.9;17.83;19.64;16.1;21.4;18.8;20.25;21.85;21.68;20.01;18.92;17.32;19.98;23.16;21.44;20.58;19.45;21.57;23.02;19.47;23.46;20.32;19.87;20.95;19.63;19.17;18.73;17.25;19.57;19.65;19.59;17.62;22.05;23.08;23.61;24.34;23.48;18.2;18.69;19.61;19.06;18.98;19.31;18.21;17.85;18.29;19.05;19.7;18.22;17.38;16.6;18.25;18.82;18.92;19.12;19.63;21.3;20.52;19.33;19.96;19.95;21.11;21.18;20.51;19.29;18.48;16.55;15.72;14.83;16.73;16.09;16.46;14.09;14.76;14.85;15.37;13.81;17.02;19.14;19.3;22.1;21.59;21.42;14.7;14.48;14.33;14.95;13.87;13.99;14.53;14.93;15.45;15.18;14.96;15.37;16.06;16.24;16.44;13.35;17.97;17.94;16.97;15.89;17.34;16.9;18.14;18.11;16.99;18.55;19.05;19.88;17.58;20.34;19.05;20.22;20.36;20.61;20.76;23.15;24.29;26.46;19.3;19.58;19.33;19.63;20.38;21.31;19.79;23.74;17.63;19.32;20.66;20.96;18.87;18.76;17.48;21.79;23.79;24.74;26.24;24.59;27.26;21.42;35.0;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;19.87;18.83;18.48;18.49;18.72;21.04;20.04;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;16.97;17.1;17.61;16.25;25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;10;8;7;7;5;12;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:TYR.40-.;2WCI_A:MET.41-.;2WCI_A:LYS.42-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_A:SER.53-.;2WCI_A:GLN.55-.;2WCI_A:ALA.56-.;2WCI_A:ILE.72-.;2WCI_A:LEU.73-.;2WCI_A:ILE.78-.;2WCI_A:ARG.79-.;2WCI_A:ALA.80-.;2WCI_A:PRO.83-.;2WCI_A:TRP.88-.;2WCI_A:PRO.89-.;2WCI_A:THR.90-.;2WCI_A:PHE.91-.;2WCI_A:PRO.92-.;2WCI_A:GLN.93-.;2WCI_A:GLY.102-.;2WCI_A:GLY.103-.;2WCI_A:CYS.104-.;2WCI_A:ASP.105-.;2WCI_A:ILE.106-.;2WCI_A:VAL.107-.;2WCI_A:ILE.108-.;2WCI_B:LYS.42-.;2WCI_B:PRO.48-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_C:FES..-.;2WCI_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07 20.940000534057617;23.989999771118164;21.43000030517578;18.760000228881836;19.75;21.75;18.149999618530273;18.240001678466797;18.720001220703125;13.59000015258789;17.630001068115234;14.660000801086426;15.550000190734863;14.579999923706055;17.34000015258789;20.290000915527344;18.020000457763672;22.079999923706055;21.220001220703125;22.06999969482422 18.90999984741211;18.195000648498535;18.125000953674316;17.579999923706055;18.760000228881836;18.110000610351562;17.59500026702881;17.315000534057617;18.240001678466797;17.290000915527344;17.35999870300293;17.630001068115234;17.610000610351562;17.31999969482422;16.969999313354492;18.020000457763672;18.600000381469727;18.21000099182129;18.73000144958496;17.625000953674316 False 20.0 20.0 0.0 0.1590514183044433 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_D 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__1__1.A_1.B_2.B__1.C_1.D_1.F 2wci 1 artifact 54 34 1.A;1.B;2.B A;B;B 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.C;1.D;1.F A;A;B 2;3;3 2wci__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 31.12355;25.775050000000004;5.0099 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 22 15 1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrophobic_contacts;1.A_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.A_42_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_79_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.B_105_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;2.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.H;1.C;2.H;1.G B;A;B;A 5;2;5;5 1.A_103_82;1.A_79_58;1.A_104_83;1.A_106_85;1.A_42_21;1.A_52_31;1.A_91_70;1.A_105_84;2.B_105_82 1.A_42_21;1.A_50_29;1.A_52_31;1.A_72_51;1.A_79_58;1.A_88_67;1.A_89_68;1.A_90_69;1.A_91_70;1.A_92_71;1.A_102_81;1.A_103_82;1.A_104_83;1.A_105_84;1.A_106_85;1.B_49_26;1.B_50_27;1.B_51_28;1.B_52_29;2.A_52_31;2.B_52_29;2.B_105_82 14.0 3.1 12.0 1.82 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['68.75', '92.92'] ['32.22', '53.57'] ['3.29', '27.01'] ['2.38', '0.00'] ['-154.90', '-21.58'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.91', '7.00'] ['1.39', '1.37'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '372', '471', '366', '34'] ['113.84', '113.04', '115.83', '116.54', '114.19'] ['2.33', '2.23', '1.73', '2.02', '1.12'] ['1.17', '0.53', '0.39', '0.94', '0.18'] ['2.13', '-3.57', '2.06', '2.81', '-2.60'] ['118.81', '105.06', '119.40', '122.20', '111.28'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1384016 53 2WCI__F__GSH 0.968 0.097 21.06 1.0 20.0 1.0 B 1115.0 F 3.0 . True 0.069;0.056;0.054;0.072;0.078;0.099;0.062;0.076;0.064;0.085;0.092;0.074;0.061;0.058;0.074;0.087;0.093;0.081;0.06;0.082;0.097;0.082;0.078;0.066;0.068;0.063;0.077;0.062;0.1;0.08;0.048;0.094;0.089;0.083;0.095;0.11;0.075 -1.122;-0.923;-0.987;-0.51;-0.43;-0.142;-0.925;-1.02;-0.808;-0.183;-0.18;-0.722;-0.862;-1.095;-0.57;-0.571;-0.43;-0.708;-1.108;-0.407;-0.155;-0.444;-0.511;-0.773;-0.861;-0.792;-0.8;-0.716;-0.037;-0.309;-1.131;-0.411;-0.427;-0.662;nan;nan;nan 0.972;0.98;0.986;0.993;0.986;0.964;0.992;0.98;0.975;0.991;0.972;0.969;0.976;0.973;0.979;0.981;0.941;0.966;0.968;0.958;0.925;0.966;0.952;0.97;0.958;0.981;0.967;0.952;0.974;0.948;0.968;0.951;0.963;0.957;0.998;0.975;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;20.01;18.81;19.64;18.51;20.21;19.68;19.86;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.05;15.19;15.78;15.62;15.02;14.89;17.7;16.19;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;15.4;15.24;16.36;15.28;14.64;14.84;16.81;17.35;18.34;17.7;19.28;18.77;23.52;25.46;21.34;18.19;18.13;19.29;20.2;16.86;18.15;19.1;20.09;19.77;19.27;20.52;19.89;21.68;20.33;21.71;23.23;23.83;20.59;19.54;18.42;21.08;25.97;23.64;23.2;22.65;23.13;24.96;22.06;23.98;22.32;22.57;22.69;22.28;22.28;22.16;23.44;23.48;24.32;22.77;23.18;24.71;26.84;27.05;27.5;27.95;23.2;23.92;24.68;25.5;24.33;22.45;23.33;19.55;18.77;18.97;19.15;19.65;18.78;19.23;19.74;18.01;19.77;21.95;20.11;22.89;22.84;19.19;19.36;19.99;19.25;19.65;19.96;18.22;18.7;17.93;17.47;17.67;16.75;17.39;18.47;17.2;17.02;17.04;16.95;17.06;19.95;21.4;18.17;22.53;21.31;19.79;16.62;16.23;16.49;17.1;16.02;16.05;16.55;16.22;16.43;16.15;16.8;18.25;17.98;19.82;18.26;17.08;19.12;19.37;18.96;19.36;19.13;17.83;18.18;17.45;17.12;18.12;19.33;18.69;18.29;22.07;18.69;20.01;20.7;20.83;21.05;22.92;23.7;23.11;19.84;20.0;20.73;22.11;20.06;18.8;19.62;21.14;20.35;21.22;23.41;21.17;20.9;22.89;20.45;24.3;26.8;27.38;28.3;27.52;29.58;27.46;33.14;16.97;17.1;17.61;16.25;20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07;26.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;7;7;5;12;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:LYS.42-.;2WCI_A:PRO.48-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_B:MET.41-.;2WCI_B:LYS.42-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_B:SER.53-.;2WCI_B:GLN.55-.;2WCI_B:ALA.56-.;2WCI_B:ILE.72-.;2WCI_B:LEU.73-.;2WCI_B:ILE.78-.;2WCI_B:ARG.79-.;2WCI_B:ALA.80-.;2WCI_B:PRO.83-.;2WCI_B:TRP.88-.;2WCI_B:PRO.89-.;2WCI_B:THR.90-.;2WCI_B:PHE.91-.;2WCI_B:PRO.92-.;2WCI_B:GLN.93-.;2WCI_B:GLY.102-.;2WCI_B:GLY.103-.;2WCI_B:CYS.104-.;2WCI_B:ASP.105-.;2WCI_B:ILE.106-.;2WCI_B:VAL.107-.;2WCI_B:ILE.108-.;2WCI_C:FES..-.;2WCI_D:GSH..-.;2WCI_E:NA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 25.329999923706055;25.34000015258789;21.459999084472656;20.760000228881836;21.309999465942383;23.940000534057617;22.43000030517578;18.690000534057617;21.920000076293945;17.520000457763672;18.31999969482422;19.790000915527344;20.5;16.81999969482422;18.959999084472656;20.549999237060547;22.979999542236328;20.540000915527344;21.459999084472656;22.65999984741211 18.755000114440918;18.690000534057617;18.809999465942383;18.695000648498535;19.344999313354492;18.30500030517578;18.290000915527344;18.18000030517578;18.695000648498535;18.469999313354492;18.809999465942383;18.700000762939453;18.630000114440918;17.670000076293945;17.34000015258789;18.959999084472656;19.649999618530273;19.72000026702881;19.989999771118164;18.959999084472656 False 20.0 20.0 0.0 0.1511905193328857 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_F 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__1__1.A_1.B_2.B__1.C_1.D_1.F 2wci 1 artifact 54 34 1.A;1.B;2.B A;B;B 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.C;1.D;1.F A;A;B 2;3;3 2wci__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 24.6047;35.10385;2.7963499999999994 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 20 13 1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrophobic_contacts;1.B_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.B_42_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_79_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A A;B;A 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.H;2.G;1.C B;A;A 5;5;2 1.B_104_81;1.B_103_80;1.B_79_56;1.B_91_68;1.B_105_82;1.B_52_29;1.B_42_19;1.B_106_83 1.A_49_28;1.A_50_29;1.A_51_30;1.B_42_19;1.B_50_27;1.B_52_29;1.B_72_49;1.B_79_56;1.B_88_65;1.B_89_66;1.B_90_67;1.B_91_68;1.B_92_69;1.B_102_79;1.B_103_80;1.B_104_81;1.B_105_82;1.B_106_83;2.A_89_68;2.A_90_69 14.0 3.22 12.0 2.41 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['42', '40', '367'] ['54.65', '103.06', '58.23'] ['13.74', '53.57', '17.69'] ['30.22', '37.15', '6.24'] ['0.00', '0.00', '0.27'] ['-127.96', '11.44', '134.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.82', '7.66'] ['1.39', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '471', '34', '366', '1637', '302'] ['113.84', '113.04', '115.83', '111.28', '116.54', '122.99', '122.34'] ['2.33', '2.23', '1.73', '1.43', '2.02', '2.15', '1.44'] ['6.29', '0.44', '0.02', '0.90', '0.01', '0.02', '0.67'] ['5.45', '-3.61', '2.82', '-2.31', '2.30', '-2.60', '-2.94'] ['126.55', '104.97', '120.72', '107.99', '121.17', '117.41', '118.11'] ['HB12'] ['2.48'] ['0.49'] ['30'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1384018 55 2WCI__D__GSH 0.975 0.11 18.94 1.0 20.0 1.0 A 1115.0 D 3.0 . True 0.053;0.081;0.069;0.054;0.072;0.078;0.099;0.09;0.098;0.076;0.073;0.081;0.063;0.077;0.052;0.078;0.119;0.087;0.095;0.067;0.058;0.073;0.072;0.061;0.095;0.086;0.086;0.121;0.133;0.076;0.079;0.064;0.085;0.092;0.074;0.095;0.097 -1.144;-0.549;-1.122;-0.987;-0.51;-0.43;-0.142;-0.342;-0.474;-0.53;-0.89;-0.698;-1.119;-0.845;-1.018;-0.511;0.484;-0.343;-0.205;-0.884;-0.886;-0.862;-0.537;-0.734;0.068;-0.525;-0.594;0.284;0.479;-1.02;-0.493;-0.808;-0.183;-0.18;-0.722;nan;nan 0.979;0.99;0.972;0.986;0.993;0.986;0.964;0.932;0.956;0.971;0.971;0.941;0.972;0.967;0.966;0.943;0.958;0.965;0.943;0.974;0.979;0.968;0.98;0.979;0.978;0.935;0.975;0.972;0.938;0.98;0.936;0.975;0.991;0.972;0.969;0.998;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.02;13.78;14.5;14.79;13.82;14.53;14.48;16.35;14.61;17.08;15.37;16.59;14.8;15.43;15.82;15.53;14.48;16.26;16.93;16.79;17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.15;14.55;15.7;15.33;13.99;14.0;15.35;17.38;17.17;16.5;17.65;22.81;28.22;32.27;29.64;16.69;17.08;17.32;16.34;16.6;17.02;17.87;18.14;17.9;17.83;19.64;16.1;21.4;18.8;20.25;21.85;21.68;20.01;18.92;17.32;19.98;23.16;21.44;20.58;19.45;21.57;23.02;19.47;23.46;20.32;19.87;20.95;19.63;19.17;18.73;17.25;19.57;19.65;19.59;17.62;22.05;23.08;23.61;24.34;23.48;18.2;18.69;19.61;19.06;18.98;19.31;18.21;17.85;18.29;19.05;19.7;18.22;17.38;16.6;18.25;18.82;18.92;19.12;19.63;21.3;20.52;19.33;19.96;19.95;21.11;21.18;20.51;19.29;18.48;16.55;15.72;14.83;16.73;16.09;16.46;14.09;14.76;14.85;15.37;13.81;17.02;19.14;19.3;22.1;21.59;21.42;14.7;14.48;14.33;14.95;13.87;13.99;14.53;14.93;15.45;15.18;14.96;15.37;16.06;16.24;16.44;13.35;17.97;17.94;16.97;15.89;17.34;16.9;18.14;18.11;16.99;18.55;19.05;19.88;17.58;20.34;19.05;20.22;20.36;20.61;20.76;23.15;24.29;26.46;19.3;19.58;19.33;19.63;20.38;21.31;19.79;23.74;17.63;19.32;20.66;20.96;18.87;18.76;17.48;21.79;23.79;24.74;26.24;24.59;27.26;21.42;35.0;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;19.87;18.83;18.48;18.49;18.72;21.04;20.04;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;16.97;17.1;17.61;16.25;25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;10;8;7;7;5;12;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:TYR.40-.;2WCI_A:MET.41-.;2WCI_A:LYS.42-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_A:SER.53-.;2WCI_A:GLN.55-.;2WCI_A:ALA.56-.;2WCI_A:ILE.72-.;2WCI_A:LEU.73-.;2WCI_A:ILE.78-.;2WCI_A:ARG.79-.;2WCI_A:ALA.80-.;2WCI_A:PRO.83-.;2WCI_A:TRP.88-.;2WCI_A:PRO.89-.;2WCI_A:THR.90-.;2WCI_A:PHE.91-.;2WCI_A:PRO.92-.;2WCI_A:GLN.93-.;2WCI_A:GLY.102-.;2WCI_A:GLY.103-.;2WCI_A:CYS.104-.;2WCI_A:ASP.105-.;2WCI_A:ILE.106-.;2WCI_A:VAL.107-.;2WCI_A:ILE.108-.;2WCI_B:LYS.42-.;2WCI_B:PRO.48-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_C:FES..-.;2WCI_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07 20.940000534057617;23.989999771118164;21.43000030517578;18.760000228881836;19.75;21.75;18.149999618530273;18.240001678466797;18.720001220703125;13.59000015258789;17.630001068115234;14.660000801086426;15.550000190734863;14.579999923706055;17.34000015258789;20.290000915527344;18.020000457763672;22.079999923706055;21.220001220703125;22.06999969482422 18.90999984741211;18.195000648498535;18.125000953674316;17.579999923706055;18.760000228881836;18.110000610351562;17.59500026702881;17.315000534057617;18.240001678466797;17.290000915527344;17.35999870300293;17.630001068115234;17.610000610351562;17.31999969482422;16.969999313354492;18.020000457763672;18.600000381469727;18.21000099182129;18.73000144958496;17.625000953674316 False 20.0 20.0 0.0 0.1590514183044433 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_D 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__1__1.B_2.A_2.B__2.C_2.D_2.F 2wci 1 artifact 54 33 1.B;2.A;2.B B;A;B 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 2.C;2.D;2.F A;A;B 2;3;3 2wci__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 25.775050000000004;31.12355;-5.0099 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 22 14 1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_52_type:hydrophobic_contacts;2.A_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;2.A_42_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;2.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_79_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;2.A B;A 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.H;2.G;2.H;2.C B;A;B;A 5;5;5;2 2.A_103_82;2.A_104_83;2.A_91_70;2.A_106_85;2.A_52_31;2.A_79_58;2.A_105_84;2.A_42_21;1.B_105_82 1.A_52_31;1.B_52_29;1.B_105_82;2.A_42_21;2.A_50_29;2.A_52_31;2.A_72_51;2.A_79_58;2.A_88_67;2.A_89_68;2.A_90_69;2.A_91_70;2.A_92_71;2.A_102_81;2.A_103_82;2.A_104_83;2.A_105_84;2.A_106_85;2.B_49_26;2.B_50_27;2.B_51_28;2.B_52_29 14.0 3.1 12.0 1.82 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['68.75', '92.92'] ['32.22', '53.57'] ['3.29', '27.01'] ['2.38', '0.00'] ['-154.90', '-21.58'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.91', '7.00'] ['1.39', '1.37'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '372', '471', '366', '34'] ['113.84', '113.04', '115.83', '116.54', '114.19'] ['2.33', '2.23', '1.73', '2.02', '1.12'] ['1.17', '0.53', '0.39', '0.94', '0.18'] ['2.13', '-3.57', '2.06', '2.81', '-2.60'] ['118.81', '105.06', '119.40', '122.20', '111.28'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1384019 56 2WCI__F__GSH 0.968 0.097 21.06 1.0 20.0 1.0 B 1115.0 F 3.0 . True 0.069;0.056;0.054;0.072;0.078;0.099;0.062;0.076;0.064;0.085;0.092;0.074;0.061;0.058;0.074;0.087;0.093;0.081;0.06;0.082;0.097;0.082;0.078;0.066;0.068;0.063;0.077;0.062;0.1;0.08;0.048;0.094;0.089;0.083;0.095;0.11;0.075 -1.122;-0.923;-0.987;-0.51;-0.43;-0.142;-0.925;-1.02;-0.808;-0.183;-0.18;-0.722;-0.862;-1.095;-0.57;-0.571;-0.43;-0.708;-1.108;-0.407;-0.155;-0.444;-0.511;-0.773;-0.861;-0.792;-0.8;-0.716;-0.037;-0.309;-1.131;-0.411;-0.427;-0.662;nan;nan;nan 0.972;0.98;0.986;0.993;0.986;0.964;0.992;0.98;0.975;0.991;0.972;0.969;0.976;0.973;0.979;0.981;0.941;0.966;0.968;0.958;0.925;0.966;0.952;0.97;0.958;0.981;0.967;0.952;0.974;0.948;0.968;0.951;0.963;0.957;0.998;0.975;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;20.01;18.81;19.64;18.51;20.21;19.68;19.86;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.05;15.19;15.78;15.62;15.02;14.89;17.7;16.19;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;15.4;15.24;16.36;15.28;14.64;14.84;16.81;17.35;18.34;17.7;19.28;18.77;23.52;25.46;21.34;18.19;18.13;19.29;20.2;16.86;18.15;19.1;20.09;19.77;19.27;20.52;19.89;21.68;20.33;21.71;23.23;23.83;20.59;19.54;18.42;21.08;25.97;23.64;23.2;22.65;23.13;24.96;22.06;23.98;22.32;22.57;22.69;22.28;22.28;22.16;23.44;23.48;24.32;22.77;23.18;24.71;26.84;27.05;27.5;27.95;23.2;23.92;24.68;25.5;24.33;22.45;23.33;19.55;18.77;18.97;19.15;19.65;18.78;19.23;19.74;18.01;19.77;21.95;20.11;22.89;22.84;19.19;19.36;19.99;19.25;19.65;19.96;18.22;18.7;17.93;17.47;17.67;16.75;17.39;18.47;17.2;17.02;17.04;16.95;17.06;19.95;21.4;18.17;22.53;21.31;19.79;16.62;16.23;16.49;17.1;16.02;16.05;16.55;16.22;16.43;16.15;16.8;18.25;17.98;19.82;18.26;17.08;19.12;19.37;18.96;19.36;19.13;17.83;18.18;17.45;17.12;18.12;19.33;18.69;18.29;22.07;18.69;20.01;20.7;20.83;21.05;22.92;23.7;23.11;19.84;20.0;20.73;22.11;20.06;18.8;19.62;21.14;20.35;21.22;23.41;21.17;20.9;22.89;20.45;24.3;26.8;27.38;28.3;27.52;29.58;27.46;33.14;16.97;17.1;17.61;16.25;20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07;26.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;7;7;5;12;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:LYS.42-.;2WCI_A:PRO.48-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_B:MET.41-.;2WCI_B:LYS.42-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_B:SER.53-.;2WCI_B:GLN.55-.;2WCI_B:ALA.56-.;2WCI_B:ILE.72-.;2WCI_B:LEU.73-.;2WCI_B:ILE.78-.;2WCI_B:ARG.79-.;2WCI_B:ALA.80-.;2WCI_B:PRO.83-.;2WCI_B:TRP.88-.;2WCI_B:PRO.89-.;2WCI_B:THR.90-.;2WCI_B:PHE.91-.;2WCI_B:PRO.92-.;2WCI_B:GLN.93-.;2WCI_B:GLY.102-.;2WCI_B:GLY.103-.;2WCI_B:CYS.104-.;2WCI_B:ASP.105-.;2WCI_B:ILE.106-.;2WCI_B:VAL.107-.;2WCI_B:ILE.108-.;2WCI_C:FES..-.;2WCI_D:GSH..-.;2WCI_E:NA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 25.329999923706055;25.34000015258789;21.459999084472656;20.760000228881836;21.309999465942383;23.940000534057617;22.43000030517578;18.690000534057617;21.920000076293945;17.520000457763672;18.31999969482422;19.790000915527344;20.5;16.81999969482422;18.959999084472656;20.549999237060547;22.979999542236328;20.540000915527344;21.459999084472656;22.65999984741211 18.755000114440918;18.690000534057617;18.809999465942383;18.695000648498535;19.344999313354492;18.30500030517578;18.290000915527344;18.18000030517578;18.695000648498535;18.469999313354492;18.809999465942383;18.700000762939453;18.630000114440918;17.670000076293945;17.34000015258789;18.959999084472656;19.649999618530273;19.72000026702881;19.989999771118164;18.959999084472656 False 20.0 20.0 0.0 0.1511905193328857 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_F 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__1__1.B_2.A_2.B__2.C_2.D_2.F 2wci 1 artifact 54 33 1.B;2.A;2.B B;A;B 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B;2.A;2.B A;B;A;B 1;1;1;1 135;135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 2.C;2.D;2.F A;A;B 2;3;3 2wci__1__2.F 2 F GSH SMALLMOLECULE cofactor 11 35.10385;24.6047;-2.7963499999999994 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 20 13 2.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_52_type:hydrophobic_contacts;2.B_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.B_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;2.B_42_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;2.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_79_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;2.A;2.B A;A;B 1;1;1 135;135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 2.H;1.G;2.C B;A;A 5;5;2 2.B_103_80;2.B_104_81;2.B_91_68;2.B_106_83;2.B_52_29;2.B_79_56;2.B_105_82;2.B_42_19 1.A_89_68;1.A_90_69;2.A_49_28;2.A_50_29;2.A_51_30;2.B_42_19;2.B_50_27;2.B_52_29;2.B_72_49;2.B_79_56;2.B_88_65;2.B_89_66;2.B_90_67;2.B_91_68;2.B_92_69;2.B_102_79;2.B_103_80;2.B_104_81;2.B_105_82;2.B_106_83 14.0 3.22 12.0 2.41 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['42', '40', '367'] ['54.65', '103.06', '58.23'] ['13.74', '53.57', '17.69'] ['30.22', '37.15', '6.24'] ['0.00', '0.00', '0.27'] ['-127.96', '11.44', '134.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.82', '7.66'] ['1.39', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '471', '34', '366', '1637', '302'] ['113.84', '113.04', '115.83', '111.28', '116.54', '122.99', '122.34'] ['2.33', '2.23', '1.73', '1.43', '2.02', '2.15', '1.44'] ['6.29', '0.44', '0.02', '0.90', '0.01', '0.02', '0.67'] ['5.45', '-3.61', '2.82', '-2.31', '2.30', '-2.60', '-2.94'] ['126.55', '104.97', '120.72', '107.99', '121.17', '117.41', '118.11'] ['HB12'] ['2.48'] ['0.49'] ['30'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1384021 58 2WCI__D__GSH 0.975 0.11 18.94 1.0 20.0 1.0 A 1115.0 D 3.0 . True 0.053;0.081;0.069;0.054;0.072;0.078;0.099;0.09;0.098;0.076;0.073;0.081;0.063;0.077;0.052;0.078;0.119;0.087;0.095;0.067;0.058;0.073;0.072;0.061;0.095;0.086;0.086;0.121;0.133;0.076;0.079;0.064;0.085;0.092;0.074;0.095;0.097 -1.144;-0.549;-1.122;-0.987;-0.51;-0.43;-0.142;-0.342;-0.474;-0.53;-0.89;-0.698;-1.119;-0.845;-1.018;-0.511;0.484;-0.343;-0.205;-0.884;-0.886;-0.862;-0.537;-0.734;0.068;-0.525;-0.594;0.284;0.479;-1.02;-0.493;-0.808;-0.183;-0.18;-0.722;nan;nan 0.979;0.99;0.972;0.986;0.993;0.986;0.964;0.932;0.956;0.971;0.971;0.941;0.972;0.967;0.966;0.943;0.958;0.965;0.943;0.974;0.979;0.968;0.98;0.979;0.978;0.935;0.975;0.972;0.938;0.98;0.936;0.975;0.991;0.972;0.969;0.998;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.02;13.78;14.5;14.79;13.82;14.53;14.48;16.35;14.61;17.08;15.37;16.59;14.8;15.43;15.82;15.53;14.48;16.26;16.93;16.79;17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.15;14.55;15.7;15.33;13.99;14.0;15.35;17.38;17.17;16.5;17.65;22.81;28.22;32.27;29.64;16.69;17.08;17.32;16.34;16.6;17.02;17.87;18.14;17.9;17.83;19.64;16.1;21.4;18.8;20.25;21.85;21.68;20.01;18.92;17.32;19.98;23.16;21.44;20.58;19.45;21.57;23.02;19.47;23.46;20.32;19.87;20.95;19.63;19.17;18.73;17.25;19.57;19.65;19.59;17.62;22.05;23.08;23.61;24.34;23.48;18.2;18.69;19.61;19.06;18.98;19.31;18.21;17.85;18.29;19.05;19.7;18.22;17.38;16.6;18.25;18.82;18.92;19.12;19.63;21.3;20.52;19.33;19.96;19.95;21.11;21.18;20.51;19.29;18.48;16.55;15.72;14.83;16.73;16.09;16.46;14.09;14.76;14.85;15.37;13.81;17.02;19.14;19.3;22.1;21.59;21.42;14.7;14.48;14.33;14.95;13.87;13.99;14.53;14.93;15.45;15.18;14.96;15.37;16.06;16.24;16.44;13.35;17.97;17.94;16.97;15.89;17.34;16.9;18.14;18.11;16.99;18.55;19.05;19.88;17.58;20.34;19.05;20.22;20.36;20.61;20.76;23.15;24.29;26.46;19.3;19.58;19.33;19.63;20.38;21.31;19.79;23.74;17.63;19.32;20.66;20.96;18.87;18.76;17.48;21.79;23.79;24.74;26.24;24.59;27.26;21.42;35.0;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;19.87;18.83;18.48;18.49;18.72;21.04;20.04;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;16.97;17.1;17.61;16.25;25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;10;8;7;7;5;12;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 12;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;9;7;6;6;4;11;4;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:TYR.40-.;2WCI_A:MET.41-.;2WCI_A:LYS.42-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_A:SER.53-.;2WCI_A:GLN.55-.;2WCI_A:ALA.56-.;2WCI_A:ILE.72-.;2WCI_A:LEU.73-.;2WCI_A:ILE.78-.;2WCI_A:ARG.79-.;2WCI_A:ALA.80-.;2WCI_A:PRO.83-.;2WCI_A:TRP.88-.;2WCI_A:PRO.89-.;2WCI_A:THR.90-.;2WCI_A:PHE.91-.;2WCI_A:PRO.92-.;2WCI_A:GLN.93-.;2WCI_A:GLY.102-.;2WCI_A:GLY.103-.;2WCI_A:CYS.104-.;2WCI_A:ASP.105-.;2WCI_A:ILE.106-.;2WCI_A:VAL.107-.;2WCI_A:ILE.108-.;2WCI_B:LYS.42-.;2WCI_B:PRO.48-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_C:FES..-.;2WCI_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07 20.940000534057617;23.989999771118164;21.43000030517578;18.760000228881836;19.75;21.75;18.149999618530273;18.240001678466797;18.720001220703125;13.59000015258789;17.630001068115234;14.660000801086426;15.550000190734863;14.579999923706055;17.34000015258789;20.290000915527344;18.020000457763672;22.079999923706055;21.220001220703125;22.06999969482422 18.90999984741211;18.195000648498535;18.125000953674316;17.579999923706055;18.760000228881836;18.110000610351562;17.59500026702881;17.315000534057617;18.240001678466797;17.290000915527344;17.35999870300293;17.630001068115234;17.610000610351562;17.31999969482422;16.969999313354492;18.020000457763672;18.600000381469727;18.21000099182129;18.73000144958496;17.625000953674316 False 20.0 20.0 0.0 0.1590514183044433 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_D 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__2__1.A_1.B__1.C_1.D_1.F 2wci 2 artifact 49 32 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.C;1.D;1.F A;A;B 2;3;3 2wci__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 31.12355;25.775050000000004;5.0099 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 19 13 1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrophobic_contacts;1.A_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.A_42_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_79_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.H;1.C;1.G B;A;A 5;2;5 1.A_103_82;1.A_79_58;1.A_104_83;1.A_106_85;1.A_42_21;1.A_52_31;1.A_91_70;1.A_105_84 1.A_42_21;1.A_50_29;1.A_52_31;1.A_72_51;1.A_79_58;1.A_88_67;1.A_89_68;1.A_90_69;1.A_91_70;1.A_92_71;1.A_102_81;1.A_103_82;1.A_104_83;1.A_105_84;1.A_106_85;1.B_49_26;1.B_50_27;1.B_51_28;1.B_52_29 14.0 3.1 12.0 1.82 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '40'] ['68.75', '92.92'] ['32.22', '53.57'] ['3.29', '27.01'] ['2.38', '0.00'] ['-154.90', '-21.58'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.91', '7.00'] ['1.39', '1.37'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '372', '471', '366', '34'] ['113.84', '113.04', '115.83', '116.54', '114.19'] ['2.33', '2.23', '1.73', '2.02', '1.12'] ['1.17', '0.53', '0.39', '0.94', '0.18'] ['2.13', '-3.57', '2.06', '2.81', '-2.60'] ['118.81', '105.06', '119.40', '122.20', '111.28'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1384022 59 2WCI__F__GSH 0.968 0.097 21.06 1.0 20.0 1.0 B 1115.0 F 3.0 . True 0.069;0.056;0.054;0.072;0.078;0.099;0.062;0.076;0.064;0.085;0.092;0.074;0.061;0.058;0.074;0.087;0.093;0.081;0.06;0.082;0.097;0.082;0.078;0.066;0.068;0.063;0.077;0.062;0.1;0.08;0.048;0.094;0.089;0.083;0.095;0.11;0.075 -1.122;-0.923;-0.987;-0.51;-0.43;-0.142;-0.925;-1.02;-0.808;-0.183;-0.18;-0.722;-0.862;-1.095;-0.57;-0.571;-0.43;-0.708;-1.108;-0.407;-0.155;-0.444;-0.511;-0.773;-0.861;-0.792;-0.8;-0.716;-0.037;-0.309;-1.131;-0.411;-0.427;-0.662;nan;nan;nan 0.972;0.98;0.986;0.993;0.986;0.964;0.992;0.98;0.975;0.991;0.972;0.969;0.976;0.973;0.979;0.981;0.941;0.966;0.968;0.958;0.925;0.966;0.952;0.97;0.958;0.981;0.967;0.952;0.974;0.948;0.968;0.951;0.963;0.957;0.998;0.975;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.49;17.22;17.38;16.03;16.57;16.5;16.79;13.76;15.63;20.01;18.81;19.64;18.51;20.21;19.68;19.86;18.4;17.45;16.95;17.42;17.41;18.63;16.71;16.08;16.65;15.75;16.8;18.81;17.25;16.81;17.38;16.74;16.36;16.31;15.72;16.48;16.89;17.16;16.81;17.29;18.9;20.31;19.9;15.05;15.19;15.78;15.62;15.02;14.89;17.7;16.19;16.19;16.35;16.72;17.14;15.87;15.28;16.37;17.12;15.85;17.22;17.11;16.8;17.23;17.47;18.89;16.18;16.32;16.38;16.3;15.65;17.14;16.0;17.36;17.58;18.08;16.97;16.64;16.09;16.58;16.96;17.32;18.82;18.57;21.14;21.04;19.87;15.4;15.24;16.36;15.28;14.64;14.84;16.81;17.35;18.34;17.7;19.28;18.77;23.52;25.46;21.34;18.19;18.13;19.29;20.2;16.86;18.15;19.1;20.09;19.77;19.27;20.52;19.89;21.68;20.33;21.71;23.23;23.83;20.59;19.54;18.42;21.08;25.97;23.64;23.2;22.65;23.13;24.96;22.06;23.98;22.32;22.57;22.69;22.28;22.28;22.16;23.44;23.48;24.32;22.77;23.18;24.71;26.84;27.05;27.5;27.95;23.2;23.92;24.68;25.5;24.33;22.45;23.33;19.55;18.77;18.97;19.15;19.65;18.78;19.23;19.74;18.01;19.77;21.95;20.11;22.89;22.84;19.19;19.36;19.99;19.25;19.65;19.96;18.22;18.7;17.93;17.47;17.67;16.75;17.39;18.47;17.2;17.02;17.04;16.95;17.06;19.95;21.4;18.17;22.53;21.31;19.79;16.62;16.23;16.49;17.1;16.02;16.05;16.55;16.22;16.43;16.15;16.8;18.25;17.98;19.82;18.26;17.08;19.12;19.37;18.96;19.36;19.13;17.83;18.18;17.45;17.12;18.12;19.33;18.69;18.29;22.07;18.69;20.01;20.7;20.83;21.05;22.92;23.7;23.11;19.84;20.0;20.73;22.11;20.06;18.8;19.62;21.14;20.35;21.22;23.41;21.17;20.9;22.89;20.45;24.3;26.8;27.38;28.3;27.52;29.58;27.46;33.14;16.97;17.1;17.61;16.25;20.94;23.99;21.43;18.76;19.75;21.75;18.15;18.24;18.72;13.59;17.63;14.66;15.55;14.58;17.34;20.29;18.02;22.08;21.22;22.07;26.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;7;7;5;12;9;10;7;7;5;12;7;10;6;9;9;9;12;6;8;15;8;8;12;8;10;5;5;7;9;9;8;9;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 9;7;6;6;4;11;8;9;6;6;4;11;6;9;5;8;8;8;11;5;7;14;7;7;11;7;9;4;4;6;8;8;7;8;4;20;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2WCI_A:LYS.42-.;2WCI_A:PRO.48-.;2WCI_A:SER.49-.;2WCI_A:CYS.50-.;2WCI_A:GLY.51-.;2WCI_A:PHE.52-.;2WCI_B:MET.41-.;2WCI_B:LYS.42-.;2WCI_B:SER.49-.;2WCI_B:CYS.50-.;2WCI_B:GLY.51-.;2WCI_B:PHE.52-.;2WCI_B:SER.53-.;2WCI_B:GLN.55-.;2WCI_B:ALA.56-.;2WCI_B:ILE.72-.;2WCI_B:LEU.73-.;2WCI_B:ILE.78-.;2WCI_B:ARG.79-.;2WCI_B:ALA.80-.;2WCI_B:PRO.83-.;2WCI_B:TRP.88-.;2WCI_B:PRO.89-.;2WCI_B:THR.90-.;2WCI_B:PHE.91-.;2WCI_B:PRO.92-.;2WCI_B:GLN.93-.;2WCI_B:GLY.102-.;2WCI_B:GLY.103-.;2WCI_B:CYS.104-.;2WCI_B:ASP.105-.;2WCI_B:ILE.106-.;2WCI_B:VAL.107-.;2WCI_B:ILE.108-.;2WCI_C:FES..-.;2WCI_D:GSH..-.;2WCI_E:NA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 25.33;25.34;21.46;20.76;21.31;23.94;22.43;18.69;21.92;17.52;18.32;19.79;20.5;16.82;18.96;20.55;22.98;20.54;21.46;22.66 25.329999923706055;25.34000015258789;21.459999084472656;20.760000228881836;21.309999465942383;23.940000534057617;22.43000030517578;18.690000534057617;21.920000076293945;17.520000457763672;18.31999969482422;19.790000915527344;20.5;16.81999969482422;18.959999084472656;20.549999237060547;22.979999542236328;20.540000915527344;21.459999084472656;22.65999984741211 18.755000114440918;18.690000534057617;18.809999465942383;18.695000648498535;19.344999313354492;18.30500030517578;18.290000915527344;18.18000030517578;18.695000648498535;18.469999313354492;18.809999465942383;18.700000762939453;18.630000114440918;17.670000076293945;17.34000015258789;18.959999084472656;19.649999618530273;19.72000026702881;19.989999771118164;18.959999084472656 False 20.0 20.0 0.0 0.1511905193328857 0.4755201339721679 1.9 0.23 0.18 11.67 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 0.89 1993.0 1.9665843688427127 25.385378905055635 23.38999938964844 1.9 1.9 1.90 2WCI True 0.05 False False 2WCI_GSH_F 2wci 2009-03-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 7.5 1.9 2wci__2__1.A_1.B__1.C_1.D_1.F 2wci 2 artifact 49 32 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.C;1.D;1.F A;A;B 2;3;3 2wci__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 24.6047;35.10385;2.7963499999999994 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 13 1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_104_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrophobic_contacts;1.B_103_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_106_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.B_42_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_79_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.A;1.B A;B 1;1 135;135 CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69;CATH__3.40.30.10,Pfam__PF00462,UniProt__P0AC69 1.H;1.C B;A 5;2 1.B_104_81;1.B_103_80;1.B_79_56;1.B_91_68;1.B_105_82;1.B_52_29;1.B_42_19;1.B_106_83 1.A_49_28;1.A_50_29;1.A_51_30;1.B_42_19;1.B_50_27;1.B_52_29;1.B_72_49;1.B_79_56;1.B_88_65;1.B_89_66;1.B_90_67;1.B_91_68;1.B_92_69;1.B_102_79;1.B_103_80;1.B_104_81;1.B_105_82;1.B_106_83 14.0 3.22 12.0 2.41 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['42', '40', '367'] ['54.65', '103.06', '58.23'] ['13.74', '53.57', '17.69'] ['30.22', '37.15', '6.24'] ['0.00', '0.00', '0.27'] ['-127.96', '11.44', '134.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.82', '7.66'] ['1.39', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['29', '372', '471', '34', '366', '1637', '302'] ['113.84', '113.04', '115.83', '111.28', '116.54', '122.99', '122.34'] ['2.33', '2.23', '1.73', '1.43', '2.02', '2.15', '1.44'] ['6.29', '0.44', '0.02', '0.90', '0.01', '0.02', '0.67'] ['5.45', '-3.61', '2.82', '-2.31', '2.30', '-2.60', '-2.94'] ['126.55', '104.97', '120.72', '107.99', '121.17', '117.41', '118.11'] ['HB12'] ['2.48'] ['0.49'] ['30'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1385859 1399 3C8E__C__GSH 0.973 0.065 10.6 1.0 20.0 1.0 A 289.0 C 2.0 . True 0.121;0.07;0.074;0.075;0.075;0.057;0.071;0.064;0.059;0.059;0.061;0.045;0.073;0.073;0.064;0.073;0.111;0.065;0.079;0.053;0.058;0.072;0.07;0.062;0.08;0.069;0.082;0.089;0.071;0.059;0.057;0.058;0.053;0.055;0.053;0.068;0.101;0.057;0.055;0.059;0.058;0.054;0.057;0.055;0.059;0.056;0.056;0.052;0.05;0.058;0.055;0.068;0.108;0.069 1.26;-0.582;-0.352;-0.552;-0.172;-0.622;-0.539;-0.37;-0.588;-0.6;-0.602;-0.772;-0.56;-0.791;-0.661;-0.487;0.071;-0.741;-0.053;-0.603;-0.823;-0.295;-0.359;-0.582;-0.238;-0.382;-0.64;0.019;-0.336;-0.571;-0.771;-0.927;-0.703;-0.56;-0.703;-0.646;0.364;-0.841;-0.56;-0.571;-0.623;-0.581;-0.732;-0.788;-0.708;-0.767;-0.991;-0.928;-0.666;-0.596;-0.835;-0.772;0.019;nan 0.93;0.956;0.958;0.941;0.978;0.987;0.978;0.978;0.983;0.971;0.974;0.988;0.963;0.978;0.979;0.962;0.942;0.967;0.947;0.975;0.977;0.962;0.967;0.987;0.979;0.98;0.966;0.969;0.969;0.988;0.985;0.974;0.988;0.981;0.981;0.976;0.974;0.978;0.992;0.977;0.969;0.975;0.98;0.967;0.972;0.982;0.983;0.98;0.991;0.97;0.974;0.98;0.975;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.01;20.01;20.14;19.04;19.72;16.77;19.33;19.02;21.84;17.47;17.63;17.95;16.08;15.13;13.91;15.42;15.59;16.45;17.95;13.46;13.36;13.95;14.49;13.93;14.05;15.2;17.95;14.25;13.43;13.35;14.32;13.23;14.77;16.67;20.51;21.96;20.94;14.61;9.07;9.8;9.1;11.03;11.35;9.71;11.27;7.78;14.35;9.75;11.75;11.69;9.4;8.99;9.8;9.73;10.09;8.34;9.67;10.11;9.68;9.95;9.77;8.98;12.18;11.22;10.11;9.72;8.86;9.79;9.15;9.34;8.82;8.47;10.02;10.56;11.45;8.62;8.72;8.5;9.03;9.78;9.53;9.75;7.26;8.26;8.56;9.48;7.37;9.98;9.55;10.21;7.77;7.36;7.86;9.0;8.7;9.44;7.94;8.46;11.15;10.07;13.57;18.75;20.72;8.04;7.04;7.61;8.67;7.14;6.4;9.52;9.0;8.58;8.53;7.89;7.76;8.04;7.71;7.75;8.6;10.68;10.77;11.93;11.35;12.41;11.42;12.18;13.76;12.41;12.22;13.08;13.29;13.39;16.85;24.18;27.79;31.37;34.06;30.95;13.14;14.82;14.58;16.34;14.42;16.63;13.96;18.88;16.2;16.83;18.69;19.95;14.69;14.21;12.34;14.83;12.27;11.67;12.75;10.29;10.28;10.78;10.46;14.32;11.08;12.42;12.33;13.31;12.97;14.09;10.71;12.86;15.24;13.8;11.84;13.49;12.12;12.31;12.53;13.51;13.58;9.01;9.78;11.59;11.32;11.25;11.4;10.62;8.96;9.18;9.64;9.32;8.1;10.62;8.8;10.63;10.03;8.4;9.06;10.92;11.1;9.59;8.74;8.08;9.59;9.67;9.83;9.18;10.83;8.86;9.49;9.71;9.7;9.92;14.75;19.07;15.74;17.17;8.79;9.04;9.29;9.29;9.1;10.78;9.3;13.81;9.07;9.59;8.49;9.06;7.64;8.16;10.33;8.87;9.8;9.95;10.82;10.68;8.49;9.31;9.02;9.49;9.32;9.61;9.3;9.32;10.35;10.15;11.63;8.37;7.82;7.09;7.73;8.98;9.4;10.46;10.85;9.34;6.53;5.84;6.37;9.11;7.98;8.86;7.79;8.67;9.05;7.94;8.11;7.59;8.69;7.72;8.58;9.76;7.5;7.91;8.16;8.11;8.04;6.78;9.1;7.8;7.02;6.63;8.02;8.11;7.68;9.65;7.56;8.79;7.1;7.82;8.22;8.73;9.94;8.82;11.73;11.52;11.46;7.29;8.44;8.07;10.49;9.39;10.36;11.12;11.22;10.86;10.47;11.47;10.95;13.5;12.07;13.11;12.71;12.97;12.0;12.32;13.7;8.7;8.94;10.18;10.7;9.9;10.56;10.34;9.03;9.65;9.13;10.92;11.78;10.94;10.77;16.53;14.77;15.88;16.38;13.89;14.87;16.08;14.53;14.3;14.31;11.71;12.39;8.11;8.24;6.38;8.09;8.4;7.94;10.64;8.98;10.21;8.02;10.99;7.43;7.5;8.18;8.67;8.44;7.61;10.91;9.03;9.67;10.76;9.08;8.56;8.63;7.55;8.31;8.09;7.65;8.07;8.04;10.02;10.38;8.2;8.37;7.53;7.74;8.4;8.18;7.28;12.73;12.0;8.95;8.04;7.8;9.62;10.07;8.57;9.34;10.47;10.17;10.13;11.09;11.92;12.79;13.31;11.74;10.85;11.17;11.38;14.21;11.64;13.44;11.03;10.44;10.53;11.09;9.94;13.27;13.66;13.47;13.96;11.53;11.29;11.42;9.87;11.34;12.67;12.48;8.96;11.33;9.65;10.7;15.79;19.14;19.58;18.61;21.49;11.51;13.63;11.37;11.47;10.76;12.64;13.47;14.92;14.64;20.42;12.71;13.01;11.43;13.55;11.26 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;12;13;7;9;5;8;8;9;5;10;10;8;9;12;9;5;5;10;12;12;9;9;7;10;9;8;6;12;10;7;5;7;9;9;10;5;6;8;5;15;13;12;15;9;10;5;6;12;10;12;20 11;8;8;11;12;6;8;4;7;7;8;4;9;9;7;8;11;8;4;4;9;11;11;8;8;6;9;8;7;5;11;9;6;4;6;8;8;9;4;5;7;4;14;12;11;14;8;9;4;5;11;9;11;20 11;8;8;11;12;6;8;4;7;7;8;4;9;9;7;8;11;8;4;4;9;11;11;8;8;6;9;8;7;5;11;9;6;4;6;8;8;9;4;5;7;4;14;12;11;14;8;9;4;5;11;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;P;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3C8E_A:PHE.22-.;3C8E_A:ILE.25-.;3C8E_A:ASN.26-.;3C8E_A:ARG.27-.;3C8E_A:TYR.48-.;3C8E_A:SER.49-.;3C8E_A:LEU.50-.;3C8E_A:GLY.51-.;3C8E_A:THR.52-.;3C8E_A:PRO.53-.;3C8E_A:ASN.54-.;3C8E_A:GLY.55-.;3C8E_A:GLN.56-.;3C8E_A:LYS.57-.;3C8E_A:VAL.58-.;3C8E_A:ILE.80-.;3C8E_A:ARG.81-.;3C8E_A:ILE.82-.;3C8E_A:GLY.83-.;3C8E_A:GLY.85-.;3C8E_A:GLN.87-.;3C8E_A:PHE.88-.;3C8E_A:PHE.92-.;3C8E_A:ASN.96-.;3C8E_A:ASN.98-.;3C8E_A:SER.99-.;3C8E_A:LYS.100-.;3C8E_A:ILE.101-.;3C8E_A:PRO.102-.;3C8E_A:ALA.103-.;3C8E_A:PHE.116-.;3C8E_A:GLU.117-.;3C8E_A:SER.118-.;3C8E_A:GLY.119-.;3C8E_A:SER.120-.;3C8E_A:ILE.121-.;3C8E_A:LEU.150-.;3C8E_A:GLN.151-.;3C8E_A:GLY.152-.;3C8E_A:ALA.154-.;3C8E_A:PRO.155-.;3C8E_A:GLY.159-.;3C8E_A:TRP.215-.;3C8E_A:TYR.225-.;3C8E_B:PHE.148-.;3C8E_B:TRP.149-.;3C8E_B:LEU.150-.;3C8E_B:GLN.151-.;3C8E_B:GLY.152-.;3C8E_B:ALA.153-.;3C8E_B:PHE.156-.;3C8E_B:GLU.182-.;3C8E_B:ARG.185-.;3C8E_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 9.32;9.26;8.48;9.37;6.89;10.85;9.71;9.74;11.16;8.4;7.25;11.22;10.02;8.67;13.5;11.74;13.05;14.42;14.35;14.53 9.320000648498535;9.260000228881836;8.479999542236328;9.369999885559082;6.890000343322754;10.850000381469727;9.710000038146973;9.739999771118164;11.160000801086426;8.399999618530273;7.25;11.220000267028809;10.020000457763672;8.670000076293945;13.5;11.739999771118164;13.050000190734863;14.420000076293945;14.350000381469727;14.529999732971191 9.399999618530273;9.484999656677246;9.295000076293945;9.065000057220459;9.160000801086426;10.020000457763672;9.699999809265137;10.394999980926514;11.165000438690186;10.115000247955322;10.779999732971191;11.384999752044678;10.940000057220459;10.110000610351562;9.769999504089355;13.010000228881836;13.110000133514404;13.660000801086426;13.960000038146973;13.929999351501465 False 20.0 20.0 0.0 0.3741359710693359 1.5057108402252195 1.5 0.20 0.16 3.84 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.66 3.0 5200.0 1.171765671030358 14.510002056914235 12.479999542236328 1.5 1.41 ? 3C8E True 0.04 False True 3C8E_GSH_C 3c8e 2008-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.5 3c8e__1__1.A_1.B__1.C_1.D 3c8e 1 artifact 54 28 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.C;1.D A;A 2;2 3c8e__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 40.86665;67.8641;9.4776 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 15 1.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_117_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_151_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_100_type:hydrophobic_contacts;1.A_100_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_57_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_152_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.G;1.D A;A 3;2 1.A_151_146;1.A_54_49;1.A_101_96;1.A_57_52;1.A_100_95;1.A_117_112;1.A_87_82;1.A_118_113;1.B_152_146 1.A_25_20;1.A_26_21;1.A_50_45;1.A_52_47;1.A_53_48;1.A_54_49;1.A_55_50;1.A_57_52;1.A_82_77;1.A_87_82;1.A_88_83;1.A_98_93;1.A_99_94;1.A_100_95;1.A_101_96;1.A_102_97;1.A_116_111;1.A_117_112;1.A_118_113;1.A_119_114;1.A_151_146;1.A_155_150;1.A_215_210;1.B_148_142;1.B_149_143;1.B_152_146;1.B_153_147 14.0 2.69 12.0 1.72 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['72.07'] ['53.57'] ['6.17'] ['2.50'] ['42.43'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['6.48', '5.83'] ['1.36', 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 6;12;6;9;9;12;9;5;8;8;9;5;10;9;5;10;12;7;10;9;8;10;7;9;10;5;6;6;8;12;9;5;5;5;12;5;11;13;15;13;10;5;6;8;12;13;12;12;9;10;12;20 5;11;5;8;8;11;8;4;7;7;8;4;9;8;4;9;11;6;9;8;7;9;6;8;9;4;5;5;7;11;8;4;4;4;11;4;10;12;14;12;9;4;5;7;11;12;11;11;8;9;11;20 5;11;5;8;8;11;8;4;7;7;8;4;9;8;4;9;11;6;9;8;7;9;6;8;9;4;5;5;7;11;8;4;4;4;11;4;10;12;14;12;9;4;5;7;11;12;11;11;8;9;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M 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'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3C8E_A:ALA.21-.;3C8E_A:PHE.22-.;3C8E_A:ALA.23-.;3C8E_A:ILE.25-.;3C8E_A:ASN.26-.;3C8E_A:ARG.27-.;3C8E_A:LEU.50-.;3C8E_A:GLY.51-.;3C8E_A:THR.52-.;3C8E_A:PRO.53-.;3C8E_A:ASN.54-.;3C8E_A:GLY.55-.;3C8E_A:LYS.57-.;3C8E_A:ILE.82-.;3C8E_A:GLY.83-.;3C8E_A:GLN.87-.;3C8E_A:PHE.88-.;3C8E_A:SER.99-.;3C8E_A:LYS.100-.;3C8E_A:ILE.101-.;3C8E_A:PRO.102-.;3C8E_A:GLU.117-.;3C8E_A:SER.118-.;3C8E_A:LEU.150-.;3C8E_A:GLN.151-.;3C8E_A:GLY.152-.;3C8E_A:ALA.153-.;3C8E_A:ALA.154-.;3C8E_A:PRO.155-.;3C8E_A:PHE.156-.;3C8E_A:LEU.157-.;3C8E_A:GLY.158-.;3C8E_A:GLY.159-.;3C8E_A:GLY.160-.;3C8E_A:PHE.161-.;3C8E_A:GLY.162-.;3C8E_A:HIS.163-.;3C8E_A:TYR.167-.;3C8E_A:TRP.215-.;3C8E_A:TYR.225-.;3C8E_B:GLN.151-.;3C8E_B:GLY.152-.;3C8E_B:ALA.153-.;3C8E_B:PRO.155-.;3C8E_B:PHE.156-.;3C8E_B:TYR.174-.;3C8E_B:ARG.178-.;3C8E_B:PHE.179-.;3C8E_B:MET.181-.;3C8E_B:GLU.182-.;3C8E_B:ARG.185-.;3C8E_C:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 15.79;19.14;19.58;18.61;21.49;11.51;13.63;11.37;11.47;10.76;12.64;13.47;14.92;14.64;20.42;12.71;13.01;11.43;13.55;11.26 15.789999961853027;19.14000129699707;19.579999923706055;18.610000610351562;21.489999771118164;11.510000228881836;13.630000114440918;11.369999885559082;11.469999313354492;10.760000228881836;12.640000343322754;13.469999313354492;14.920000076293945;14.640000343322754;20.420000076293945;12.710000038146973;13.010000228881836;11.429999351501465;13.550000190734863;11.260000228881836 14.699999809265137;15.164999961853027;15.394999980926514;15.210000038146973;14.670000076293945;15.739999771118164;14.920000076293945;14.255000114440918;13.630000114440918;13.289999961853027;11.759999752044678;11.469999313354492;11.724999904632568;11.59000015258789;11.429999351501465;11.375;11.369999885559082;10.9399995803833;10.5600004196167;10.850000381469727 False 20.0 20.0 0.0 0.3851397037506103 1.5057108402252195 1.5 0.20 0.16 3.84 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.66 3.0 5200.0 1.171765671030358 14.510002056914235 12.479999542236328 1.5 1.41 ? 3C8E True 0.04 False True 3C8E_GSH_D 3c8e 2008-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.5 3c8e__1__1.A_1.B__1.C_1.D 3c8e 1 artifact 54 28 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.C;1.D A;A 2;2 3c8e__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 40.51649999999999;62.8913;9.633299999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 27 13 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1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.H;1.G;1.C B;A;A 3;3;2 1.A_225_220;1.A_54_49;1.A_163_158;1.A_22_17;1.A_26_21;1.A_100_95;1.B_178_172;1.B_152_146 1.A_21_16;1.A_22_17;1.A_25_20;1.A_26_21;1.A_52_47;1.A_53_48;1.A_54_49;1.A_57_52;1.A_82_77;1.A_100_95;1.A_150_145;1.A_151_146;1.A_154_149;1.A_155_150;1.A_156_151;1.A_157_152;1.A_158_153;1.A_159_154;1.A_160_155;1.A_163_158;1.A_167_162;1.A_215_210;1.A_225_220;1.B_152_146;1.B_156_150;1.B_178_172;1.B_182_176 14.0 3.01 12.0 1.95 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['42', '40', '367'] ['68.50', '106.00', '49.46'] ['31.84', '53.57', '15.07'] ['3.77', '40.09', '8.40'] ['2.38', '0.00', '0.27'] 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;9;10;5;6;8;12;10;12;12;9;9;12;13;7;9;5;8;8;9;5;10;8;9;9;5;5;10;12;12;9;9;7;10;9;8;6;12;10;7;5;7;9;9;10;5;6;8;5;5;15;13;20 11;14;8;9;4;5;7;11;9;11;11;8;8;11;12;6;8;4;7;7;8;4;9;7;8;8;4;4;9;11;11;8;8;6;9;8;7;5;11;9;6;4;6;8;8;9;4;5;7;4;4;14;12;20 11;14;8;9;4;5;7;11;9;11;11;8;8;11;12;6;8;4;7;7;8;4;9;7;8;8;4;4;9;11;11;8;8;6;9;8;7;5;11;9;6;4;6;8;8;9;4;5;7;4;4;14;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 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10.88;9.46;5.84;10.62;8.03;8.94;6.7;6.58;8.72;7.45;8.87;7.81;7.95;10.9;12.56;9.69;9.84;12.81;10.16;10.32 10.880000114440918;9.460000038146973;5.840000152587891;10.620000839233398;8.029999732971191;8.9399995803833;6.699999809265137;6.579999923706055;8.720000267028809;7.450000286102295;8.869999885559082;7.810000419616699;7.950000286102295;10.899999618530273;12.5600004196167;9.690000534057617;9.84000015258789;12.8100004196167;10.160000801086426;10.320000648498535 8.509999752044678;8.510000228881836;8.21500015258789;8.369999885559082;8.12000036239624;9.260000228881836;8.9399995803833;9.765000343322754;10.65000057220459;9.645000457763672;9.980000019073486;9.84000015258789;9.140000343322754;9.579999923706055;9.660000801086426;11.600000381469727;11.320000648498535;11.635000228881836;12.1850004196167;11.635000228881836 False 20.0 20.0 0.0 0.3744542598724365 1.5057108402252195 1.5 0.20 0.16 3.84 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.66 3.0 5200.0 1.171765671030358 14.510002056914235 12.479999542236328 1.5 1.41 ? 3C8E True 0.04 False True 3C8E_GSH_E 3c8e 2008-02-11 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 1.5 3c8e__1__1.A_1.B__1.E_1.F 3c8e 1 artifact 52 30 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.E;1.F B;B 2;2 3c8e__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 46.116150000000005;61.189;29.1175 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 27 17 1.B_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_101_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_117_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_117_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_151_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_100_type:hydrophobic_contacts;1.B_100_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_100_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_100_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_100_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_57_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.B B 1 288 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.A;1.B A;B 1;1 288;288 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q46845 1.H;1.F B;B 3;2 1.B_57_51;1.B_98_92;1.B_118_112;1.B_101_95;1.B_117_111;1.B_87_81;1.B_100_94;1.B_54_48;1.B_151_145 1.A_148_143;1.A_149_144;1.A_152_147;1.A_153_148;1.B_25_19;1.B_26_20;1.B_50_44;1.B_52_46;1.B_53_47;1.B_54_48;1.B_55_49;1.B_57_51;1.B_82_76;1.B_87_81;1.B_88_82;1.B_98_92;1.B_99_93;1.B_100_94;1.B_101_95;1.B_102_96;1.B_116_110;1.B_117_111;1.B_118_112;1.B_119_113;1.B_151_145;1.B_155_149;1.B_215_209 15.0 2.85 12.0 1.76 15.0 ['C1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['40', '348'] ['82.62', '44.10'] ['53.57', '20.34'] ['16.72', '0.22'] ['0.00', '4.60'] ['31.88', '147.42'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.37', '5.97'] ['1.38', '1.35'] ['CG1,CB1,CA1', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['29', '85', '366', '34'] ['113.84', '109.76', '116.54', '114.19'] ['2.33', '2.06', '2.02', '1.12'] ['0.96', '0.42', '0.05', '0.81'] ['2.34', '-2.58', '2.20', '-3.48'] ['119.30', '104.45', '120.98', '110.28'] ['HSG', 'SG2'] ['2.23', '2.76'] ['0.51', '0.50'] ['22', '24'] Pass GSH -1385862 1402 3C8E__F__GSH 0.957 0.071 13.47 1.0 20.0 1.0 B 290.0 F 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;5;6;8;12;13;12;12;10;12;6;12;6;9;9;12;9;5;8;8;9;5;10;9;10;12;7;10;9;8;10;7;9;10;5;6;6;8;12;9;5;5;5;12;5;11;13;15;8;13;20 9;4;5;7;11;12;11;11;9;11;5;11;5;8;8;11;8;4;7;7;8;4;9;8;9;11;6;9;8;7;9;6;8;9;4;5;5;7;11;8;4;4;4;11;4;10;12;14;7;12;20 9;4;5;7;11;12;11;11;9;11;5;11;5;8;8;11;8;4;7;7;8;4;9;8;9;11;6;9;8;7;9;6;8;9;4;5;5;7;11;8;4;4;4;11;4;10;12;14;7;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;P;L;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3C8E_A:GLN.151-.;3C8E_A:GLY.152-.;3C8E_A:ALA.153-.;3C8E_A:PRO.155-.;3C8E_A:PHE.156-.;3C8E_A:TYR.174-.;3C8E_A:ARG.178-.;3C8E_A:PHE.179-.;3C8E_A:GLU.182-.;3C8E_A:ARG.185-.;3C8E_B:ALA.21-.;3C8E_B:PHE.22-.;3C8E_B:ALA.23-.;3C8E_B:ILE.25-.;3C8E_B:ASN.26-.;3C8E_B:ARG.27-.;3C8E_B:LEU.50-.;3C8E_B:GLY.51-.;3C8E_B:THR.52-.;3C8E_B:PRO.53-.;3C8E_B:ASN.54-.;3C8E_B:GLY.55-.;3C8E_B:LYS.57-.;3C8E_B:ILE.82-.;3C8E_B:GLN.87-.;3C8E_B:PHE.88-.;3C8E_B:SER.99-.;3C8E_B:LYS.100-.;3C8E_B:ILE.101-.;3C8E_B:PRO.102-.;3C8E_B:GLU.117-.;3C8E_B:SER.118-.;3C8E_B:LEU.150-.;3C8E_B:GLN.151-.;3C8E_B:GLY.152-.;3C8E_B:ALA.153-.;3C8E_B:ALA.154-.;3C8E_B:PRO.155-.;3C8E_B:PHE.156-.;3C8E_B:LEU.157-.;3C8E_B:GLY.158-.;3C8E_B:GLY.159-.;3C8E_B:GLY.160-.;3C8E_B:PHE.161-.;3C8E_B:GLY.162-.;3C8E_B:HIS.163-.;3C8E_B:TYR.167-.;3C8E_B:TRP.215-.;3C8E_B:VAL.224-.;3C8E_B:TYR.225-.;3C8E_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 12.18;19.74;15.23;16.23;15.75;13.76;12.81;12.23;12.4;11.32;14.05;15.2;12.13;13.83;18.57;12.52;9.59;10.48;10.7;10.73 12.180000305175781;19.740001678466797;15.229999542236328;16.23000144958496;15.75;13.760000228881836;12.8100004196167;12.229999542236328;12.399999618530273;11.320000648498535;14.050000190734863;15.199999809265137;12.130000114440918;13.829999923706055;18.56999969482422;12.520000457763672;9.59000015258789;10.479999542236328;10.699999809265137;10.729999542236328 13.41499948501587;13.479999542236328;13.479999542236328;13.555000305175781;13.399999618530273;13.860000133514404;14.369999885559082;12.8100004196167;12.244999885559082;12.399999618530273;11.730000019073486;11.369999885559082;11.479999542236328;11.494999885559082;11.285000324249268;11.239999771118164;11.345000267028809;10.880000114440918;10.510000228881836;10.699999809265137 False 20.0 20.0 0.0 0.3419239521026611 1.5057108402252195 1.5 0.20 0.16 3.84 0.36 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3r2q 2011-03-14 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.05 3r2q__1__1.A_2.A__2.B 3r2q 1 artifact 24 17 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 2.B A 2 3r2q__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -47.0945;14.019299999999998;6.649249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 17 2.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_34_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_62_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_62_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_62_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_11_type:hydrophobic_contacts;2.A_48_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;2.A_48_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_48_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_129_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 2.F;1.F A;A 5;5 2.A_63_62;2.A_34_33;2.A_48_47;2.A_49_48;2.A_62_61;2.A_11_10;1.A_125_124;1.A_129_128;1.A_126_125 1.A_102_101;1.A_125_124;1.A_126_125;1.A_129_128;2.A_6_5;2.A_8_7;2.A_9_8;2.A_10_9;2.A_11_10;2.A_14_13;2.A_33_32;2.A_34_33;2.A_46_45;2.A_47_46;2.A_48_47;2.A_49_48;2.A_50_49;2.A_62_61;2.A_63_62;2.A_64_63;2.A_98_97;2.A_102_101;2.A_105_104;2.A_164_163 5.0 1.01 12.0 1.23 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.20'] ['14.71'] ['2.23'] ['4.02'] ['135.15'] ['CA2,N2'] ['6970'] ['1.45'] ['0.02'] ['0.00'] ['2.05'] ['1.50'] ['CA2,C2,N3', 'CA2,CB2,SG2'] ['366', '34'] ['116.54', '114.19'] ['2.02', '1.12'] ['0.08', '0.35'] ['-2.42', '-2.45'] ['111.67', '111.44'] Pass GSH -1392234 138 3R2Q__B__GSH__B 0.992 0.036 10.2 1.0 23.0 1.0 A 301.0 B 2.0 . B False 0.035;0.047;0.054;0.048;0.066;0.064;0.065;0.075;0.06;0.048;0.081;0.051;0.044;0.126;0.084;0.052;0.049;0.05;0.05;0.052;0.047;0.061;0.056;0.047;0.048;0.034;0.053;0.058;0.069;0.065;0.051;0.046;0.041;0.065;0.054;0.053;0.05;0.046;0.063;0.05 -0.789;-0.579;-0.411;-0.557;-0.147;-0.124;-0.203;-0.43;-0.437;-0.829;0.28;-0.527;-0.766;1.172;0.207;-0.644;-0.598;-0.778;-0.417;-0.882;-0.814;-0.273;-0.508;-0.73;-0.659;-0.936;-0.443;-0.349;-0.108;-0.251;-0.776;-0.68;-0.64;-0.183;-0.51;-0.676;-0.712;-0.849;-0.141;-0.763 0.989;0.99;0.981;0.987;0.983;0.986;0.988;0.987;0.99;0.973;0.966;0.966;0.977;0.946;0.957;0.982;0.988;0.987;0.99;0.986;0.987;0.992;0.99;0.988;0.988;0.995;0.995;0.986;0.986;0.991;0.994;0.99;0.992;0.993;0.981;0.984;0.987;0.984;0.986;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.44;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.31;1.0;1.0;1.0;1.0;1.0;1.0 8.61;9.47;9.34;14.01;11.11;10.73;10.82;10.88;13.14;12.53;10.79;10.96;10.3;11.17;11.91;13.58;14.26;9.6;10.19;8.66;8.79;10.71;11.79;9.33;9.13;7.92;8.85;11.2;11.03;11.12;7.38;7.52;7.37;8.9;7.86;7.95;9.13;8.78;10.8;10.36;10.69;7.32;7.4;7.02;7.76;7.56;9.19;8.35;7.21;7.58;7.07;7.86;9.52;8.85;8.78;8.2;7.48;7.25;7.43;7.58;8.3;7.39;7.75;8.5;8.7;11.12;11.97;13.0;15.27;14.19;14.92;16.47;17.78;20.58;13.58;14.94;12.5;13.43;23.12;31.94;42.04;38.28;13.51;13.64;12.26;16.81;15.33;16.0;14.58;12.1;14.29;15.0;20.45;14.28;13.1;14.06;12.99;12.65;12.9;12.72;15.07;12.62;14.33;18.42;25.72;18.61;17.58;20.01;17.34;23.12;20.66;16.16;22.89;18.77;19.85;18.3;18.55;12.47;11.23;10.56;10.09;11.15;11.1;12.79;9.37;8.62;8.37;8.47;8.46;7.76;8.29;8.31;8.26;8.28;8.04;9.43;8.21;8.44;9.0;8.9;8.33;9.06;9.35;11.35;8.07;8.02;7.72;8.75;8.68;9.47;9.88;11.05;14.59;8.1;7.77;7.46;8.69;8.8;11.78;9.84;6.63;6.92;6.61;7.3;7.21;7.67;7.39;7.28;7.15;7.62;8.69;7.7;11.63;11.21;8.58;8.43;7.53;8.15;8.7;8.86;11.7;9.3;12.53;11.54;11.76;13.7;14.48;15.62;7.92;7.09;7.11;8.48;7.67;8.14;9.73;8.67;11.82;11.22;12.29;7.53;7.03;6.27;7.07;8.13;8.78;9.32;10.93;6.67;6.5;6.17;6.74;7.52;7.36;6.77;6.74;6.51;7.2;7.85;14.11;8.09;6.61;6.91;6.69;7.37;7.28;9.25;9.36;15.34;6.51;6.8;6.86;7.85;6.79;6.89;7.84;7.45;6.98;6.58;6.43;7.14;6.95;7.27;7.18;9.47;7.87;6.63;6.6;6.75;7.58;6.94;7.56;7.68;10.47;6.86;7.08;7.0;7.79;7.47;7.67;8.63;9.43;8.97;8.86;17.44;10.41;8.11;8.45;8.08;9.57;9.58;10.59;12.03;12.84;9.07;9.31;9.13;10.07;9.15;10.22;12.03;11.98;9.37;9.39;9.41;10.21;10.86;12.39;13.04;11.01;10.85;11.12;12.93;11.92;13.2;17.14;20.24;26.47;33.53;32.21;8.18;8.07;7.96;9.02;8.95;9.0;11.09;12.67;15.46;18.48;19.64;29.56;9.25;10.14;10.69;13.46;10.8;12.3;14.53;17.75;22.6;27.38;32.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;. 5;7;8;7;8;12;8;10;9;10;9;8;13;9;9;8;9;9;5;10;8;8;8;15;12;9;7;8;9;9;10;9;5;9;9;9;8;12;13;12 4;6;7;6;7;11;7;9;8;9;8;7;12;8;8;7;8;8;4;9;7;7;7;14;11;8;6;7;8;8;9;8;4;8;8;8;7;11;12;11 4;6;7;6;7;11;7;9;8;9;8;7;12;8;8;7;8;8;4;9;7;7;7;14;11;8;6;7;8;8;9;8;4;8;8;8;7;11;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True 3R2Q_A:GLY.5-.;3R2Q_A:SER.6-.;3R2Q_A:THR.8-.;3R2Q_A:SER.9-.;3R2Q_A:PRO.10-.;3R2Q_A:PHE.11-.;3R2Q_A:VAL.12-.;3R2Q_A:LYS.14-.;3R2Q_A:LEU.15-.;3R2Q_A:GLU.31-.;3R2Q_A:LEU.32-.;3R2Q_A:PRO.33-.;3R2Q_A:TYR.34-.;3R2Q_A:ASN.35-B;3R2Q_A:ASN.38-.;3R2Q_A:VAL.40-.;3R2Q_A:ASN.44-.;3R2Q_A:LEU.46-.;3R2Q_A:GLY.47-.;3R2Q_A:LYS.48-.;3R2Q_A:VAL.49-.;3R2Q_A:PRO.50-.;3R2Q_A:VAL.51-.;3R2Q_A:TRP.60-.;3R2Q_A:PHE.61-.;3R2Q_A:ASP.62-.;3R2Q_A:SER.63-.;3R2Q_A:PRO.64-.;3R2Q_A:ILE.65-.;3R2Q_A:ILE.66-.;3R2Q_A:GLU.94-.;3R2Q_A:ASP.98-.;3R2Q_A:GLY.99-.;3R2Q_A:MET.101-B;3R2Q_A:ASP.102-.;3R2Q_A:LEU.105-.;3R2Q_A:VAL.106-.;3R2Q_A:ARG.109-.;3R2Q_A:TYR.164-.;3R2Q_A:ARG.168-. 16.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 3.0 False 11.16;9.06;8.18;8.19;9.21;9.64;9.48;8.92;10.13;9.3;8.62;8.93;9.48;11.98;18.31;10.22;11.09;12.03;13.72;13.59 11.160000801086426;9.0600004196167;8.180000305175781;8.190000534057617;9.210000038146973;9.640000343322754;9.479999542236328;8.920000076293945;10.130000114440918;9.300000190734863;9.8100004196167;8.929999351501465;9.479999542236328;8.25;10.120000839233398;10.220000267028809;11.09000015258789;12.029999732971191;13.720000267028809;13.59000015258789 9.0600004196167;8.779999732971191;8.28000020980835;8.180000305175781;8.110000133514404;9.0;9.255000114440918;9.53499984741211;9.860000133514404;9.600000381469727;10.700000286102295;10.880000114440918;10.360000610351562;10.800000190734863;10.220000267028809;12.029999732971191;12.755000114440918;12.575000286102295;12.989999771118164;12.029999732971191 False 20.0 20.0 0.0 0.1981382369995117 0.6428725719451904 1.05 0.15 0.13 5.51 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.76 1.99 2079.0 1.3470212100389536 16.765376192591557 13.229999542236328 1.05 1.05 ? 3R2Q True 0.0199999999999999 False True 3R2Q_GSH_B 3r2q 2011-03-14 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.05 3r2q__1__1.A_2.A__2.B 3r2q 1 artifact 24 17 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 2.B A 2 3r2q__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -47.0945;14.019299999999998;6.649249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 17 2.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_34_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_62_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_62_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_62_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_11_type:hydrophobic_contacts;2.A_48_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;2.A_48_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_48_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_129_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 1.A;2.A A;A 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__P0ACA1 2.F;1.F A;A 5;5 2.A_63_62;2.A_34_33;2.A_48_47;2.A_49_48;2.A_62_61;2.A_11_10;1.A_125_124;1.A_129_128;1.A_126_125 1.A_102_101;1.A_125_124;1.A_126_125;1.A_129_128;2.A_6_5;2.A_8_7;2.A_9_8;2.A_10_9;2.A_11_10;2.A_14_13;2.A_33_32;2.A_34_33;2.A_46_45;2.A_47_46;2.A_48_47;2.A_49_48;2.A_50_49;2.A_62_61;2.A_63_62;2.A_64_63;2.A_98_97;2.A_102_101;2.A_105_104;2.A_164_163 5.0 1.47 12.0 4.97 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['98.27', '41.33', '38.20'] ['15.68', '32.94', '14.71'] ['4.98', '9.74', '2.23'] ['2.56', '0.86', '4.02'] ['-165.15', '79.88', '135.15'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.02'] ['4.41'] ['1.57'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['12.16', '15.06'] ['-10.21', '-16.15'] ['96.73', '96.03'] Pass GSH -1392418 13 6GSY__C__GSH 1.0 A 218.0 C 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.51;14.65;15.62;15.35;14.16;13.15;12.05;12.52;12.09;11.7;11.58;16.03;17.98;18.72;18.61;18.12;20.43;21.37;22.04;23.15;22.57;22.28;23.55;22.09;23.02;19.88;18.93;18.62;17.8;19.64;19.33;18.97;19.61;19.16;18.51;18.17;19.39;19.19;20.25;20.12;20.13;20.53;19.14;18.28;18.88;18.85;19.77;17.65;16.94;16.74;16.31;19.51;17.74;16.77;19.35;17.27;17.92;17.38;18.01;18.9;22.38;19.64;12.66;13.08;12.48;11.69;14.04;13.42;11.7;12.87;25.05;25.8;26.07;25.99;26.38;25.76;28.76;27.26;27.96;26.98;26.22;26.59;27.95;29.6;31.62;32.05;32.18;30.69;31.82;20.3;18.9;19.1;20.02;13.55;9.38;6.27;6.2;9.09;6.54;8.0;5.24;6.4;7.43;20.4;21.3;22.35;23.91;20.07;20.04;19.32;21.45;20.2;19.37;19.92;19.87;15.9;15.53;13.41;13.09;11.65;20.33;19.91;20.26;20.4;17.45;16.54;15.96;16.3;15.83;15.38;16.01;16.61;15.73;14.08;13.69;15.95;16.98;16.92;13.22;13.21;12.9;13.07;8.45;10.12;12.64;12.63;13.93;15.47;14.47;13.82;15.56;14.62;14.82;10.64;15.52;16.22;17.24;18.14;15.73;15.28;14.73;16.44;17.25;17.87;18.11;17.5;16.59;17.51;16.73;18.96;16.95;17.89;19.58;15.34;11.72;11.47;9.75;11.27;10.84;11.38;10.66;12.37;11.11;12.03;11.39;9.99;9.98;10.39;12.54;11.59;11.2;12.06;12.16;10.82;14.16;12.91;12.77;12.36;13.31;14.12;15.78;17.16;15.45;12.06;11.6;12.15;13.17;11.99;12.2;12.95;13.93;14.27;13.33;11.45;14.83;9.3;13.69;13.67;14.47;14.99;14.54;16.08;18.48;12.84;11.83;14.26;15.95;17.78;13.46;12.94;11.01;13.2;16.49;14.86;17.13;17.45;17.62;17.54;17.17;22.47;26.05;30.29;26.91;19.42;20.56;22.03;22.3;20.06;18.69;18.19;17.68;26.94;26.99;27.53;27.75;25.98;25.58;26.22;25.38;24.59;24.91;24.5;25.09;23.85;24.87;25.35;24.69;25.53;25.3;25.35;25.39;26.79;25.35;25.8;26.63;27.33;27.71;28.47;27.26;29.02;13.65;12.95;12.62;13.25;13.75;12.52;12.17;11.46;13.69;12.68;11.97;12.64;14.16;13.44;13.24;14.29;13.5;12.68;11.82;10.51;12.37;15.93;18.1;19.55;19.47;14.29;13.98;14.85;15.19;15.81;14.35;16.72;14.67;15.5;16.49;16.31;16.78;18.12;20.31;22.94;20.4;16.68;17.66;18.03;17.09;17.49;16.4;17.07;16.58;27.26;27.87;28.36;28.36;29.05;29.51;31.55;31.51;32.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;15;8;12;5;9;8;9;9;12;15;9;10;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;9;13;12;7;9;9;10;9;9;9;10 11;14;7;11;4;8;7;8;8;11;14;8;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;11;6;8;8;9;8;8;8;9 11;14;7;11;4;8;7;8;8;11;14;8;9;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;11;6;8;8;9;8;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GSY_A:PHE.6-.;6GSY_A:TRP.7-.;6GSY_A:VAL.9-.;6GSY_A:ARG.10-.;6GSY_A:GLY.11-.;6GSY_A:LEU.12-.;6GSY_A:THR.13-.;6GSY_A:ILE.16-.;6GSY_A:MET.34-.;6GSY_A:ARG.42-.;6GSY_A:TRP.45-.;6GSY_A:LEU.46-.;6GSY_A:LYS.49-.;6GSY_A:PHE.50-.;6GSY_A:PRO.57-.;6GSY_A:ASN.58-.;6GSY_A:LEU.59-.;6GSY_A:PRO.60-.;6GSY_A:TYR.61-.;6GSY_A:THR.70-.;6GSY_A:GLN.71-.;6GSY_A:SER.72-.;6GSY_A:ASN.73-.;6GSY_A:ALA.74-.;6GSY_A:ILE.75-.;6GSY_A:MET.104-.;6GSY_A:ARG.107-.;6GSY_A:MET.108-.;6GSY_A:ILE.111-.;6GSY_A:TYR.115-.;6GSY_A:PHE.208-.;6GSY_A:SER.209-.;6GSY_B:ILE.98-.;6GSY_B:ASN.101-.;6GSY_B:GLN.102-.;6GSY_B:MET.104-.;6GSY_B:ASP.105-.;6GSY_B:ASN.106-.;6GSY_B:GLN.109-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 19.32;19.24;18.79;17.97;18.12;19.65;20.31;20.91;20.98;21.94;23.97;24.56;24.29;24.83;26.94;25.51;27.16;28.31;29.15;28.69 19.31999969482422;19.240001678466797;18.790000915527344;17.969999313354492;18.1200008392334;19.649999618530273;20.309999465942383;20.90999984741211;20.979999542236328;21.940000534057617;23.969999313354492;24.559999465942383;24.290000915527344;24.829999923706055;26.940000534057617;25.510000228881836;27.15999984741211;28.309999465942383;29.149999618530273;28.690000534057617 14.729999542236328;15.459999561309814;14.469999313354492;14.729999542236328;14.469999313354492;17.3100004196167;16.855000495910645;18.1200008392334;19.510000228881836;17.969999313354492;19.240001678466797;18.71000099182129;20.979999542236328;19.240001678466797;18.690000534057617;17.605000495910645;18.42500114440918;20.040000915527344;20.175000190734863;19.619998931884766 False 20.0 20.0 0.0 0.1936075687408447 0.4048705101013183 2.2 NotAvailable 0.168 21.75 3.49 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4074.0 2.8702351621002853 23.146912204440927 22.145000457763672 2.2 2.2 6GSY False 6GSY_GSH_C 6gsy 1996-01-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 6gsy__1__1.A_1.B__1.C 6gsy 1 artifact 19 17 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.C A 2 6gsy__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 16.213050000000003;16.110999999999997;30.391500000000008 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 17 1.A_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_105_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_105_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.E;1.F A;B 3;3 1.A_45_44;1.A_42_41;1.A_59_58;1.A_72_71;1.A_73_72;1.A_71_70;1.A_49_48;1.A_58_57;1.B_105_104 1.A_6_5;1.A_7_6;1.A_11_10;1.A_12_11;1.A_42_41;1.A_45_44;1.A_46_45;1.A_49_48;1.A_57_56;1.A_58_57;1.A_59_58;1.A_60_59;1.A_70_69;1.A_71_70;1.A_72_71;1.A_73_72;1.A_104_103;1.B_101_100;1.B_105_104 15.0 1.32 18.0 2.53 23.0 ['N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2'] ['42', '117'] ['68.71', '35.07'] ['32.16', '18.57'] ['3.37', '14.18'] ['2.38', '0.00'] ['-154.81', '-32.32'] ['CG1,CD1', 'C2,N3', 'CA3,N3'] ['2693', '1637', '2584'] ['1.51', '1.33', '1.45'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-2.43', '-2.37', '2.02'] ['1.46', '1.28', '1.50'] ['CB1,CA1,N1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,O31'] ['31', '29', '372', '2669', '471', '34', '85', '34', '9832'] ['110.17', '113.84', '113.04', '122.02', '115.83', '111.28', '109.76', '114.19', '123.30'] ['2.62', '2.33', '2.23', '1.83', '1.73', '1.43', '2.06', '1.12', '2.49'] ['1.18', '1.36', '0.05', '0.19', '0.08', '2.30', '0.01', '4.77', '0.00'] ['2.64', '-2.34', '3.89', '-4.02', '2.95', '3.73', '2.09', '-7.01', '-3.63'] ['117.10', '108.38', '121.73', '114.66', '120.95', '116.60', '114.07', '106.32', '114.24'] ['N1'] ['2.43'] ['0.51'] ['74'] GSH -1392419 14 6GSY__D__GSH 1.0 B 218.0 D 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.32;9.38;9.26;8.74;11.04;11.31;12.49;9.62;9.43;10.29;10.52;10.7;10.9;12.53;13.85;14.05;11.87;13.69;13.67;14.47;14.99;14.54;16.08;18.48;12.84;15.68;16.26;15.79;16.0;18.25;20.25;21.91;20.94;14.7;12.71;12.66;12.14;14.17;13.84;15.85;12.57;17.45;17.62;17.54;17.17;22.47;26.05;30.29;26.91;17.25;17.01;16.62;15.34;17.66;17.54;18.21;18.83;19.62;13.65;15.63;15.82;17.11;14.8;17.31;16.84;16.09;16.83;16.79;17.36;16.85;16.79;15.72;15.04;18.43;21.34;20.93;22.65;21.78;22.47;22.06;24.4;23.68;24.04;16.03;16.0;16.14;15.9;16.92;18.23;17.18;17.12;16.35;16.98;16.2;18.07;19.55;21.15;20.31;19.58;18.57;20.27;17.41;18.3;18.54;20.32;18.53;18.69;17.81;17.27;20.65;19.14;20.82;18.54;17.19;17.3;16.8;16.68;18.9;22.37;19.51;10.61;10.92;9.78;8.53;11.06;11.6;10.0;10.21;28.36;30.57;31.43;32.07;32.22;33.69;38.1;35.9;30.15;28.7;27.36;26.79;30.56;31.05;32.62;34.74;34.55;34.66;34.16;17.58;16.31;16.34;15.93;12.13;10.35;10.21;9.29;12.02;7.99;10.84;8.6;9.97;9.93;16.9;18.62;19.81;20.13;19.28;20.54;20.65;21.03;18.3;18.2;19.24;19.62;15.71;14.91;15.33;15.76;14.96;19.48;19.24;19.81;19.03;17.51;15.46;16.6;13.1;16.03;14.16;14.64;20.76;19.61;19.89;19.56;16.54;12.25;10.48;12.45;10.1;12.9;11.35;19.33;18.89;18.0;17.12;19.37;19.1;19.54;16.99;16.59;15.72;16.4;16.49;15.8;14.61;15.99;14.22;13.76;13.29;12.13;12.07;11.8;11.94;9.3;13.41;14.25;15.16;15.34;14.4;14.23;12.99;14.53;13.97;13.85;15.35;13.28;9.54;8.28;10.03;8.24;8.46;9.94;8.04;16.51;15.33;15.34;15.76;14.86;15.75;12.62;14.16;13.58;12.58;12.68;12.22;12.23;11.23;13.57;7.71;12.82;12.87;12.73;13.65;13.31;12.44;12.82;12.55;11.87;12.3;15.24;18.36;18.06;18.59;10.96;10.05;9.38;8.97;9.64;8.92;10.37;10.44;10.5;11.0;12.36;9.33;12.8;14.29;13.98;14.85;15.19;15.81;14.35;16.72;14.67;20.14;21.75;23.72;23.96;23.65;24.89;25.61;25.92;26.42;23.71;24.51;25.12;26.94;27.09;28.45;30.74;33.47;38.08;34.55;30.35;31.19;32.29;32.95;31.37;30.85;30.74;30.36;38.01;37.11;37.09;37.17;36.61;34.96;33.66;34.12;33.38;33.47;33.16;33.97;27.7;28.15;28.92;28.45;29.34;29.19;29.87;29.38;29.39;31.01;31.6;31.7;32.22;33.83;33.98;34.11;34.62;34.52;35.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;9;9;10;12;15;8;12;5;9;8;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;9;13;9;12 8;9;8;8;8;8;9;11;14;7;11;4;8;7;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;8;11 8;9;8;8;8;8;9;11;14;7;11;4;8;7;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;8;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6GSY_A:ASN.101-.;6GSY_A:GLN.102-.;6GSY_A:MET.104-.;6GSY_A:ASP.105-.;6GSY_A:ASN.106-.;6GSY_A:MET.108-.;6GSY_A:GLN.109-.;6GSY_B:PHE.6-.;6GSY_B:TRP.7-.;6GSY_B:VAL.9-.;6GSY_B:ARG.10-.;6GSY_B:GLY.11-.;6GSY_B:LEU.12-.;6GSY_B:THR.13-.;6GSY_B:ILE.16-.;6GSY_B:MET.34-.;6GSY_B:ARG.42-.;6GSY_B:TRP.45-.;6GSY_B:LEU.46-.;6GSY_B:LYS.49-.;6GSY_B:PHE.50-.;6GSY_B:PHE.56-.;6GSY_B:PRO.57-.;6GSY_B:ASN.58-.;6GSY_B:LEU.59-.;6GSY_B:PRO.60-.;6GSY_B:TYR.61-.;6GSY_B:THR.70-.;6GSY_B:GLN.71-.;6GSY_B:SER.72-.;6GSY_B:ASN.73-.;6GSY_B:ALA.74-.;6GSY_B:ILE.75-.;6GSY_B:MET.104-.;6GSY_B:ARG.107-.;6GSY_B:MET.108-.;6GSY_B:ILE.111-.;6GSY_B:TYR.115-.;6GSY_B:ILE.207-.;6GSY_B:PHE.208-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 18.97;18.61;17.81;17.04;15.79;18.93;19.17;19.4;19.57;21.01;22.21;22.25;22.27;23.54;26.63;22.43;23.62;24.99;25.93;25.14 18.969999313354492;18.610000610351562;17.809999465942383;17.040000915527344;15.789999961853027;18.93000030517578;19.170000076293945;19.399999618530273;19.56999969482422;21.010000228881836;22.21000099182129;22.25;22.270000457763672;23.540000915527344;26.630001068115234;22.43000030517578;23.6200008392334;24.989999771118164;25.93000030517578;25.14000129699707 14.699999809265137;15.34000015258789;15.34000015258789;15.34000015258789;15.329999923706055;16.720001220703125;16.84000015258789;18.02999973297119;19.510000228881836;17.584999084472656;18.575000762939453;17.809999465942383;19.170000076293945;18.65000057220459;19.05500030517578;17.21500015258789;16.849998474121094;18.93000030517578;19.050000190734863;18.6200008392334 False 20.0 20.0 0.0 0.1975069046020507 0.4048705101013183 2.2 NotAvailable 0.168 21.75 3.49 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 4074.0 2.8702351621002853 23.146912204440927 22.145000457763672 2.2 2.2 6GSY False 6GSY_GSH_D 6gsy 1996-01-26 dimeric X-RAY DIFFRACTION TRANSFERASE 2.2 6gsy__1__1.B__1.D 6gsy 1 artifact 20 17 1.B B 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.D B 2 6gsy__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 22.047800000000002;13.275749999999999;10.104949999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 17 1.B_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_58_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_42_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_12_type:hydrophobic_contacts;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.A;1.B A;B 1;1 217;217 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044382,SCOP2B__8037522,Pfam__PF00043,Pfam__PF02798,UniProt__P04905 1.E;1.F A;B 3;3 1.B_72_71;1.B_71_70;1.B_49_48;1.B_59_58;1.B_12_11;1.B_42_41;1.B_73_72;1.B_58_57;1.B_45_44 1.A_101_100;1.A_105_104;1.B_6_5;1.B_7_6;1.B_11_10;1.B_12_11;1.B_42_41;1.B_45_44;1.B_46_45;1.B_49_48;1.B_57_56;1.B_58_57;1.B_59_58;1.B_60_59;1.B_70_69;1.B_71_70;1.B_72_71;1.B_73_72;1.B_104_103;1.B_208_207 14.0 1.61 18.0 2.77 23.0 ['C1,CA1,CB1,CG1'] ['47'] ['43.42'] ['26.27'] ['7.84'] ['4.26'] ['87.71'] ['CG1,CD1', 'CA2,C2', 'C2,N3'] ['2693', '3516', '1637'] ['1.51', '1.52', '1.33'] ['0.02', '0.03', '0.02'] ['0.00', '0.00', '0.00'] ['-2.53', '2.35', '-3.64'] ['1.46', '1.59', '1.25'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '372', '2669', '3342', '34', '3515', '1637', '34', '655', '303', '9832'] ['113.84', '113.04', '122.02', '111.16', '111.28', '120.45', '122.99', '114.19', '121.37', '112.74', '123.30'] ['2.33', '2.23', '1.83', '2.72', '1.43', '2.10', '2.15', '1.12', '2.48', '3.47', '2.49'] ['2.87', '0.25', '0.00', '0.04', '2.14', '0.96', '0.30', '0.05', '0.24', '0.12', '0.02'] ['-2.99', '2.63', '-2.23', '-2.61', '3.62', '-6.41', '6.63', '-2.80', '3.75', '2.50', '-3.23'] ['106.86', '118.92', '117.95', '104.07', '116.45', '106.96', '137.22', '111.05', '130.65', '121.41', '115.25'] ['HB12', 'HA31'] ['1.91', '1.78'] ['0.52', '0.48'] ['72', '90'] GSH -1392467 62 1GSE__C__GSH 0.971 0.078 16.06 1.0 20.0 1.0 A 223.0 C 2.0 . True 0.115;0.15;0.104;0.073;0.096;0.088;0.139;0.166;0.15;0.137;0.107;0.093;0.116;0.067;0.097;0.089;0.117;0.098;0.102;0.112;0.101;0.076;0.144;0.192;0.194;0.24;0.507;0.21;0.09;0.096;0.079;0.082;0.082;0.099;0.096;0.088 -0.057;0.614;-0.641;-0.713;-0.903;-0.633;0.223;0.756;0.038;0.171;-0.275;-0.743;-0.155;-0.897;-0.468;-0.796;-0.135;-0.669;-0.323;-0.523;-0.281;-1.068;0.312;1.411;1.35;2.473;5.312;1.853;-0.848;-0.818;-0.612;-0.634;-0.769;-0.595;-0.759;-0.628 0.956;0.938;0.969;0.986;0.955;0.986;0.917;0.951;0.907;0.956;0.968;0.974;0.966;0.977;0.978;0.965;0.962;0.971;0.956;0.97;0.97;0.973;0.929;0.9;0.866;0.674;0.724;0.817;0.962;0.973;0.967;0.977;0.96;0.955;0.947;0.96 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.46;18.12;20.61;19.39;16.56;16.62;13.58;14.96;12.43;13.71;11.54;12.87;22.06;24.97;24.2;20.77;28.97;34.14;36.53;35.21;39.21;38.9;40.46;15.66;14.92;15.71;14.43;14.96;14.88;16.27;16.54;16.49;15.71;15.97;15.64;13.39;14.48;13.44;13.5;14.51;12.6;14.09;16.9;20.91;26.67;29.08;31.37;10.87;11.08;11.72;12.78;9.57;8.15;13.19;9.57;26.94;28.43;31.17;30.33;28.8;27.65;29.81;27.23;26.38;25.95;25.89;24.34;24.7;25.68;23.54;24.78;23.45;26.1;27.38;27.37;23.49;25.72;27.62;29.84;33.08;35.61;31.1;18.9;16.39;17.01;17.43;14.94;16.76;14.76;15.67;14.33;13.91;15.73;16.48;11.36;13.7;13.66;12.86;14.38;13.31;13.03;16.02;14.72;15.38;13.53;13.29;12.84;13.83;16.45;16.6;12.44;11.58;12.73;13.97;10.43;9.7;11.15;13.27;12.79;12.59;13.37;12.71;14.32;10.32;12.19;12.41;15.03;13.45;10.23;10.19;14.21;12.96;15.66;14.29;14.58;12.59;14.94;21.34;19.0;21.3;14.79;11.67;12.12;12.35;10.78;8.26;9.05;10.69;10.49;10.04;11.67;10.2;8.83;9.14;13.58;8.34;10.65;13.25;12.01;10.58;13.73;19.75;18.48;9.04;11.07;9.84;11.9;9.38;12.15;16.11;18.29;17.88;17.64;14.85;9.11;10.05;11.12;13.03;7.05;11.3;9.93;10.04;9.67;12.02;9.32;10.91;9.01;24.76;26.35;28.46;31.06;26.36;26.46;24.02;24.44;51.26;47.56;46.67;43.25;46.99;49.97;47.96;47.51;47.9;48.13;47.06;46.94;45.46;46.89;47.64;51.16;51.2;42.23;40.19;39.04;40.26;37.81;40.48;38.54;54.88;57.51;56.73;56.92;60.49;65.37;69.75;74.52;75.79;77.36;76.28;55.4;54.3;54.19;55.2;53.24;50.44;49.82;49.15;49.92;48.49;49.26;53.16;12.02;12.62;11.29;14.56;10.96;12.01;14.31;18.16;16.21;18.98;17.06;10.51;11.35;10.91;11.89;10.11;10.23;12.2;14.2;14.04;8.8;9.59;12.04;10.5;13.74;11.65;12.7;13.53;10.73;11.57;13.42;15.07;15.41;11.41;12.66;11.58;15.11;14.19;13.68;14.72;17.75;14.66;16.41;16.64;14.79;21.07;20.46;19.02;20.38;18.52;17.16;16.1;18.0;20.28;20.18;20.94;17.67;16.82;17.6;16.03;15.48;15.86;16.01;16.18;17.72;16.94;16.25;15.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;A;B;A;B;.;.;A;B;A;B 13;12;12;5;10;9;9;9;12;9;12;10;8;8;9;9;8;10;8;12;6;9;9;6;9;12;12;12;12;10;5;6;9;9;12;13 12;11;11;4;9;8;8;8;11;8;11;9;7;7;8;8;7;9;7;11;5;8;8;5;8;11;11;12;11;9;4;5;8;8;11;12 12;11;11;4;9;8;8;8;11;8;11;9;7;7;8;8;7;9;7;11;5;8;8;5;8;11;11;12;11;9;4;5;8;8;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSE_A:TYR.8-.;1GSE_A:PHE.9-.;1GSE_A:ARG.12-.;1GSE_A:GLY.13-.;1GSE_A:LYS.14-.;1GSE_A:MET.15-.;1GSE_A:ILE.34-.;1GSE_A:LEU.40-.;1GSE_A:ARG.44-.;1GSE_A:LEU.49-.;1GSE_A:PHE.51-.;1GSE_A:GLN.53-.;1GSE_A:VAL.54-.;1GSE_A:PRO.55-.;1GSE_A:MET.56-.;1GSE_A:LEU.64-.;1GSE_A:VAL.65-.;1GSE_A:GLN.66-.;1GSE_A:THR.67-.;1GSE_A:ARG.68-.;1GSE_A:ALA.69-.;1GSE_A:ILE.70-.;1GSE_A:LEU.106-.;1GSE_A:ALA.215-.;1GSE_A:ILE.218-.;1GSE_A:PHE.219-.;1GSE_A:ARG.220-.;1GSE_A:PHE.221-.;1GSE_B:ARG.68-.;1GSE_B:GLU.96-.;1GSE_B:GLY.97-.;1GSE_B:ALA.99-.;1GSE_B:ASP.100-.;1GSE_B:LEU.101-.;1GSE_B:ARG.130-.;1GSE_B:TYR.131-. 0.0 0.0 6.0 0.0 0.0 False True C . 2.0 20.0 20.0 0.0 False 10.19;10.5;9.84;11.72;11.67;10.72;13.45;15.71;16.55;15.96;16.04;15.45;14.0;17.5;22.13;18.94;20.7;23.25;22.4;24.57 10.190000534057617;10.5;9.84000015258789;11.720000267028809;11.670000076293945;10.720000267028809;13.449999809265137;15.710000038146973;16.549999237060547;15.960000038146973;16.040000915527344;15.449999809265137;14.0;17.5;22.130001068115234;18.940000534057617;20.700000762939453;23.25;22.399999618530273;24.56999969482422 13.579999923706055;13.34000015258789;13.279999732971191;12.759999752044678;13.5600004196167;14.615000247955322;14.045000076293945;15.550000190734863;16.244999885559082;16.464999198913574;20.49000072479248;22.130001068115234;18.0;21.484999656677246;17.199999809265137;24.469999313354492;24.52999973297119;20.940000534057617;20.18000030517578;20.940000534057617 False 20.0 20.0 0.0 0.2447090148925781 2.398136138916016 2.0 0.2430 0.197 9.21 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.33 5.45 4111.0 1.831877783340728 27.020216166469748 23.085000038146973 2.0 2.0 1GSE True 0.0459999999999999 False False 1GSE_GSH_C 1gse 1995-06-09 dimeric X-RAY DIFFRACTION TRANSFERASE (GLUTATHIONE) 2.0 1gse__1__1.A_1.B__1.C_1.D 1gse 1 holo 39 24 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D A;A 2;3 1gse__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 79.94205000000001;30.580000000000002;14.383099999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 12 20 18 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_44_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_14_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_219_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.B_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_100_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_96_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_126_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.L;1.D;1.K B;A;A 5;3;5 1.A_67_66;1.A_54_53;1.A_14_13;1.A_66_65;1.A_68_67;1.A_44_43;1.A_219_218;1.A_53_52;1.B_100_99;1.B_126_125;1.B_96_95;1.B_130_129 1.A_8_7;1.A_14_13;1.A_40_39;1.A_44_43;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_218_217;1.A_219_218;1.A_220_219;1.B_96_95;1.B_100_99;1.B_126_125;1.B_130_129 14.0 1.03 18.0 0.75 23.0 ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.01'] ['-2.26'] ['1.76'] Fail GSH -1392473 68 1GSE__G__GSH 0.968 0.075 18.5 1.0 20.0 1.0 B 223.0 G 2.0 . True 0.112;0.098;0.078;0.066;0.076;0.094;0.099;0.091;0.18;0.096;0.095;0.101;0.063;0.145;0.123;0.245;0.159;0.083;0.095;0.111;0.095;0.086;0.079;0.098;0.133;0.098;0.109;0.094;0.09;0.087;0.082;0.141;0.176;0.154;0.162;0.334;0.193 -0.523;-0.791;-0.629;-0.931;-0.86;-0.789;-0.395;-0.564;1.233;-0.759;-0.342;-0.834;-1.092;0.346;-0.111;1.712;0.171;-0.917;-0.523;-0.476;-0.714;-0.76;-0.687;-0.45;0.091;-0.518;-0.506;-0.471;-0.848;-0.541;-0.945;0.252;1.113;0.531;0.862;2.756;1.502 0.97;0.965;0.979;0.975;0.964;0.936;0.945;0.963;0.86;0.967;0.973;0.953;0.977;0.89;0.951;0.844;0.876;0.967;0.953;0.916;0.95;0.959;0.964;0.962;0.936;0.961;0.951;0.969;0.962;0.967;0.976;0.909;0.884;0.88;0.863;0.741;0.831 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.04;11.07;9.84;11.9;9.38;12.15;16.11;18.29;17.88;17.64;14.85;13.41;14.18;12.15;12.34;13.91;14.52;17.67;20.12;15.87;9.61;9.94;11.33;9.86;13.37;13.53;15.52;16.76;13.21;15.25;16.54;16.64;17.03;14.91;14.8;15.02;16.03;20.38;21.41;19.53;20.9;20.84;19.89;21.41;23.37;24.15;22.03;23.59;19.06;17.78;18.12;17.99;17.87;19.41;18.81;19.98;18.36;20.13;20.46;18.36;20.49;21.79;24.69;24.01;19.19;18.23;15.54;17.44;17.68;17.01;17.62;17.48;26.79;29.61;28.67;27.36;36.32;43.54;47.2;45.98;47.79;48.05;48.71;17.0;18.3;17.46;18.33;17.37;15.25;16.46;17.47;15.01;15.88;18.09;16.67;16.88;18.62;19.18;18.47;17.42;16.71;17.74;16.74;18.52;22.76;25.21;28.45;15.47;14.83;13.76;15.14;13.2;14.99;20.92;12.65;29.29;29.11;33.21;32.68;27.71;28.02;27.59;28.32;31.24;30.0;29.93;27.31;28.03;27.01;26.0;23.77;32.46;32.94;33.04;34.14;38.28;44.06;45.03;49.16;27.11;28.74;32.58;33.7;28.52;30.42;31.9;34.07;35.38;37.74;33.44;22.92;21.07;20.85;19.99;21.74;23.41;22.39;21.99;17.73;16.64;18.17;18.58;15.76;17.22;17.42;16.69;17.76;17.15;14.75;18.21;20.24;19.7;20.06;23.81;28.84;34.01;39.63;33.07;17.97;15.57;16.76;17.77;11.72;13.07;15.12;21.52;16.37;16.77;15.22;14.17;14.94;16.08;14.65;15.59;12.81;12.52;14.46;16.05;10.14;14.0;13.12;13.82;14.77;18.22;19.06;14.36;14.07;21.34;15.69;18.53;19.18;19.28;21.5;20.42;25.83;25.34;25.3;17.66;15.56;16.05;16.17;16.84;17.26;15.2;13.0;12.4;11.71;15.47;13.54;10.89;11.84;12.35;11.39;13.43;13.26;12.67;11.91;15.99;21.97;15.44;12.02;12.62;11.29;14.56;10.96;12.01;14.31;18.16;16.21;18.98;17.06;9.13;9.32;12.5;12.66;7.36;13.42;11.77;10.56;10.92;13.52;12.61;14.23;12.92;22.78;24.95;25.7;27.15;26.03;27.85;28.82;26.71;42.42;41.79;41.94;40.79;39.53;48.92;47.03;45.53;44.61;45.14;44.17;46.42;43.87;45.39;46.77;48.87;49.31;45.42;46.39;46.4;46.62;45.89;47.31;47.82;51.06;53.51;53.24;53.02;57.01;62.38;67.66;72.09;74.98;76.4;76.59;51.76;50.57;50.76;52.62;48.75;44.82;42.13;43.56;41.87;42.13;42.27;52.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;A;B;A;B 12;10;5;6;9;12;13;13;12;12;5;10;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;6;9;12;12;12 11;9;4;5;8;11;12;12;11;11;4;9;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;5;8;11;11;12 11;9;4;5;8;11;12;12;11;11;4;9;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;5;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GSE_A:ARG.68-.;1GSE_A:GLU.96-.;1GSE_A:GLY.97-.;1GSE_A:ALA.99-.;1GSE_A:ASP.100-.;1GSE_A:ARG.130-.;1GSE_A:TYR.131-.;1GSE_B:TYR.8-.;1GSE_B:PHE.9-.;1GSE_B:ARG.12-.;1GSE_B:GLY.13-.;1GSE_B:LYS.14-.;1GSE_B:MET.15-.;1GSE_B:ILE.34-.;1GSE_B:LEU.40-.;1GSE_B:ASP.41-.;1GSE_B:ARG.44-.;1GSE_B:LEU.49-.;1GSE_B:PHE.51-.;1GSE_B:GLN.52-.;1GSE_B:GLN.53-.;1GSE_B:VAL.54-.;1GSE_B:PRO.55-.;1GSE_B:MET.56-.;1GSE_B:LEU.64-.;1GSE_B:VAL.65-.;1GSE_B:GLN.66-.;1GSE_B:THR.67-.;1GSE_B:ARG.68-.;1GSE_B:ALA.69-.;1GSE_B:ILE.70-.;1GSE_B:LEU.106-.;1GSE_B:ALA.215-.;1GSE_B:ILE.218-.;1GSE_B:PHE.219-.;1GSE_B:ARG.220-.;1GSE_B:PHE.221-. 0.0 0.0 4.0 0.0 0.0 False True G . 2.0 20.0 20.0 0.0 False 12.22;10.26;10.01;11.4;11.43;12.08;14.33;17.16;16.2;17.73;20.4;19.62;19.32;21.79;25.04;23.05;25.91;28.0;26.16;27.82 12.220000267028809;10.260000228881836;10.010000228881836;11.399999618530273;11.429999351501465;12.079999923706055;14.329999923706055;17.15999984741211;16.200000762939453;17.73000144958496;20.399999618530273;19.6200008392334;19.31999969482422;21.790000915527344;25.040000915527344;23.049999237060547;25.90999984741211;28.0;26.15999984741211;27.81999969482422 15.1850004196167;15.565000057220459;15.454999446868896;15.454999446868896;15.514999866485596;16.28499984741211;16.545000076293945;17.70500087738037;18.274999618530273;18.494999885559082;22.760000228881836;23.789999961853027;21.989999771118164;22.90499973297119;20.399999618530273;27.56999969482422;27.90999984741211;26.585000038146973;25.475000381469727;28.015000343322754 False 20.0 20.0 0.0 0.2422864437103271 2.398136138916016 2.0 0.2430 0.197 9.21 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.33 5.45 4111.0 1.831877783340728 27.020216166469748 23.085000038146973 2.0 2.0 1GSE True 0.0459999999999999 False False 1GSE_GSH_G 1gse 1995-06-09 dimeric X-RAY DIFFRACTION TRANSFERASE (GLUTATHIONE) 2.0 1gse__1__1.A_1.B__1.G_1.H 1gse 1 holo 41 20 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G;1.H B;B 2;3 1gse__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 72.89745;9.971;18.997949999999996 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 21 13 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_219_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_68_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.K;1.L;1.H A;B;B 5;5;3 1.B_67_66;1.B_44_43;1.B_219_218;1.B_53_52;1.B_68_67;1.B_66_65;1.B_54_53;1.A_130_129;1.A_100_99 1.A_96_95;1.A_100_99;1.A_126_125;1.A_130_129;1.B_8_7;1.B_14_13;1.B_40_39;1.B_44_43;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_218_217;1.B_219_218;1.B_220_219;1.B_221_220 14.0 0.92 18.0 0.77 23.0 Some GSH -1392643 238 8GSS__E__GSH 0.883 0.162 22.4 1.0 20.0 1.0 A 211.0 E 3.0 . True 0.067;0.086;0.092;0.086;0.073;0.055;0.074;0.074;0.091;0.091;0.08;0.052;0.118;0.127;0.077;0.091;0.078;0.082;0.053;0.082;0.083;0.074;0.073;0.069;0.058;0.084;0.089;0.071;0.068;0.073;0.044;0.071;0.077;0.083;0.814 -0.823;-0.443;-0.36;-0.288;-0.907;-0.937;-0.855;-0.644;-0.802;-0.033;-0.525;-0.895;-0.163;0.331;-0.53;-0.802;-0.571;-0.722;-1.005;-0.541;-0.44;-0.868;-0.965;-0.969;-0.862;-0.639;-0.319;-0.555;-0.812;-0.52;-1.374;-0.764;-1.006;-0.918;nan 0.97;0.948;0.965;0.959;0.961;0.986;0.959;0.96;0.935;0.978;0.962;0.973;0.872;0.904;0.939;0.953;0.951;0.955;0.984;0.974;0.969;0.967;0.976;0.971;0.98;0.953;0.955;0.968;0.969;0.97;0.985;0.966;0.955;0.966;0.578 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 9.93;7.99;9.41;11.26;7.88;8.99;7.86;9.55;5.48;8.7;5.67;8.37;8.88;10.15;9.04;11.99;9.28;11.76;11.76;10.53;13.92;12.78;11.93;7.35;8.52;7.28;7.32;10.4;17.01;11.48;10.26;9.54;10.34;8.97;10.25;9.3;10.04;10.3;6.78;7.57;9.87;8.92;8.53;9.15;8.54;9.58;8.88;9.78;6.24;9.68;8.83;8.86;7.18;10.12;9.86;8.95;8.88;8.08;7.6;10.48;13.07;12.03;15.2;10.39;10.61;9.34;8.68;8.44;9.36;7.62;6.55;8.26;6.23;11.37;10.78;12.48;10.82;9.47;11.3;9.11;9.58;13.75;13.19;12.16;10.98;13.25;8.08;12.61;8.95;7.51;7.98;7.5;7.31;9.17;8.95;10.07;9.89;9.25;11.67;9.85;8.69;10.59;13.26;11.03;11.33;11.98;13.05;10.56;10.38;16.02;20.32;19.04;21.68;10.45;10.46;9.54;14.23;10.14;7.9;8.08;8.64;9.6;7.11;7.81;7.78;9.48;6.75;9.62;7.86;8.39;10.24;9.37;8.98;8.88;11.54;10.99;12.56;8.79;9.02;10.91;11.88;9.57;7.57;7.19;9.22;6.23;10.43;13.1;12.17;11.69;10.08;9.92;7.24;9.42;10.99;16.47;18.81;18.44;9.2;8.6;8.12;6.93;7.19;7.27;6.57;7.2;8.51;8.06;7.98;10.72;9.49;9.11;9.51;8.41;8.2;7.03;7.3;8.59;7.21;5.98;8.27;8.2;9.77;6.84;9.02;5.92;8.02;5.08;5.7;6.03;8.54;5.2;3.54;6.13;5.27;6.49;6.44;6.13;11.02;10.69;6.34;6.65;6.24;7.38;8.49;2.67;5.49;9.43;9.69;8.47;8.66;7.95;9.95;8.29;9.44;8.56;8.23;9.86;6.78;10.4;10.1;10.46;10.84;9.92;12.14;11.17;12.32;13.04;9.87;10.73;10.18;10.38;6.21;7.37;7.94;10.48;9.16;8.75;8.69;8.0;8.77;8.18;8.8;12.31;11.69;8.79;8.35;8.54;9.04;4.57;5.86;6.16;5.93;7.1;5.78;6.93;6.0;7.25;6.21;8.0;8.68;8.35;8.74;10.73;9.72;13.94;9.52;8.63;9.27;9.17;8.21;10.74;12.08;13.41;16.85;8.18;9.15;8.91;11.14;10.73;12.36;13.72;18.25;23.27;6.55;2.0;4.14;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;10;10;5 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9;9;5 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;9;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8GSS_A:TYR.7-.;8GSS_A:PHE.8-.;8GSS_A:VAL.10-.;8GSS_A:GLY.12-.;8GSS_A:ARG.13-.;8GSS_A:CYS.14-.;8GSS_A:LEU.17-.;8GSS_A:TRP.38-.;8GSS_A:LYS.44-.;8GSS_A:CYS.47-.;8GSS_A:TYR.49-.;8GSS_A:GLY.50-.;8GSS_A:GLN.51-.;8GSS_A:LEU.52-.;8GSS_A:PRO.53-.;8GSS_A:LYS.54-.;8GSS_A:TYR.63-.;8GSS_A:GLN.64-.;8GSS_A:SER.65-.;8GSS_A:ASN.66-.;8GSS_A:THR.67-.;8GSS_A:ILE.68-.;8GSS_A:GLU.97-.;8GSS_A:ARG.100-.;8GSS_A:CYS.101-.;8GSS_A:ILE.104-.;8GSS_A:TYR.108-.;8GSS_A:GLY.205-.;8GSS_B:ASP.94-.;8GSS_B:GLY.95-.;8GSS_B:GLU.97-.;8GSS_B:ASP.98-.;8GSS_B:LYS.102-.;8GSS_C:LYS.127-.;8GSS_D:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 16.67;19.75;16.75;18.46;9.84;19.18;22.32;23.17;23.97;25.35;26.42;25.38;17.63;30.72;36.02;23.51;23.83;23.65;25.33;19.99 16.670000076293945;19.75;16.75;18.459999084472656;9.84000015258789;19.18000030517578;22.31999969482422;23.170000076293945;23.969999313354492;25.349998474121094;26.420000076293945;25.3799991607666;17.630001068115234;30.720001220703125;36.02000045776367;23.510000228881836;23.829999923706055;23.649999618530273;25.329999923706055;19.989999771118164 9.570000171661377;9.894999980926514;9.720000267028809;9.360000133514404;9.59000015258789;10.240000247955322;10.454999923706055;10.644999980926514;11.860000610351562;10.494999885559082;11.179999828338623;11.029999732971191;10.460000038146973;11.029999732971191;10.380000114440918;11.760000228881836;11.929999351501465;11.929999351501465;13.050000190734863;12.25499963760376 False 20.0 20.0 0.0 0.2671713829040527 1.5215680599212646 1.9 0.2290 0.193 5.2 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.85 0.8 5658.0 1.8276012491979108 12.988402338194822 11.229999542236328 1.9 1.9 3.1 8GSS True 0.036 False True 8GSS_GSH_E 8gss 1997-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 8gss__1__1.A__1.E 8gss 1 artifact 17 12 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.E A 3 8gss__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 16.097299999999997;7.94635;21.1872 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.K A 5 1.A_52_51;1.A_38_37;1.A_51_50;1.A_13_12;1.A_65_64;1.A_66_65;1.A_44_43;1.A_64_63 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.B_94_93;1.B_98_97 15.0 0.69 18.0 0.76 23.0 ['HA1'] ['2.07'] ['0.52'] ['24'] Pass GSH -1392644 239 8GSS__F__GSH 0.908 0.151 22.44 1.0 20.0 1.0 B 210.0 F 3.0 . True 0.069;0.063;0.073;0.066;0.086;0.089;0.121;0.102;0.083;0.078;0.066;0.085;0.076;0.139;0.075;0.064;0.073;0.081;0.135;0.12;0.122;0.069;0.074;0.073;0.07;0.079;0.065;0.096;0.044;0.067;0.049;0.089;0.108;0.104;0.814 -0.796;-0.698;-0.965;-0.844;-0.875;-0.319;0.369;-0.138;-0.341;-0.83;-0.661;-0.609;-0.594;0.163;-1.035;-0.711;-0.686;-0.377;0.101;0.174;0.313;-1.122;-0.663;-0.862;-0.701;-0.591;-0.793;-0.365;-1.374;-1.0;-1.088;-0.525;0.117;0.034;nan 0.98;0.975;0.976;0.975;0.951;0.917;0.92;0.941;0.954;0.966;0.976;0.957;0.961;0.912;0.965;0.987;0.969;0.957;0.914;0.901;0.917;0.966;0.962;0.961;0.967;0.966;0.977;0.96;0.985;0.969;0.984;0.95;0.93;0.926;0.578 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 8.32;8.11;7.2;9.5;7.59;7.27;6.37;12.25;6.83;6.25;8.29;6.98;5.08;5.7;6.03;8.54;5.2;3.54;6.13;5.27;6.49;5.75;7.29;5.35;5.86;6.91;10.05;6.63;9.21;6.62;6.33;8.46;7.45;7.15;9.81;10.67;13.69;17.47;9.8;7.52;11.3;10.03;10.61;10.54;9.54;11.33;9.47;10.74;10.8;10.79;9.14;9.96;11.37;9.7;11.09;11.16;14.25;11.71;15.93;12.81;15.06;12.31;11.55;10.71;9.76;14.28;17.74;15.95;10.43;10.27;9.07;8.25;8.94;10.25;9.15;9.13;8.89;8.77;9.12;9.24;9.2;7.86;9.09;9.47;9.93;9.99;9.69;9.0;12.8;8.12;7.88;8.66;10.31;6.09;7.53;7.67;9.71;13.14;11.26;13.71;9.97;9.08;8.29;9.0;10.61;11.41;12.87;9.0;10.13;5.26;10.01;13.79;13.63;12.62;13.52;17.04;21.1;22.76;25.48;23.32;8.64;6.67;6.91;8.29;5.32;5.54;8.57;9.22;13.58;9.77;8.42;10.57;13.28;8.51;8.77;8.89;10.22;10.41;9.41;9.53;9.71;6.6;7.68;6.42;8.2;10.44;7.36;10.08;7.29;9.27;11.33;9.47;9.78;12.29;10.21;12.6;20.16;22.37;22.32;23.52;10.82;10.32;10.76;13.43;9.75;10.31;9.4;6.99;9.96;9.02;9.81;7.63;7.8;10.25;10.15;9.67;9.45;9.43;10.62;7.81;10.03;9.64;12.58;11.14;9.74;7.85;7.8;7.93;5.86;7.7;7.5;9.36;9.55;7.75;8.99;9.89;6.42;7.29;10.02;11.96;9.41;9.38;12.34;16.09;15.41;9.07;8.59;8.4;9.6;7.65;6.91;5.12;6.5;7.08;4.93;8.87;10.85;7.57;8.71;7.83;8.03;6.5;7.96;8.65;7.64;5.95;5.1;7.31;7.17;8.55;5.93;9.36;7.81;8.4;4.57;5.86;6.16;5.93;7.1;5.78;6.93;6.0;7.25;8.1;8.23;9.1;9.48;4.33;6.59;4.31;7.15;6.7;4.57;7.41;8.05;8.05;7.59;8.61;6.98;10.16;8.59;8.52;9.99;10.19;9.39;9.05;9.32;12.09;14.12;14.24;14.99;17.2;13.72;13.56;12.22;13.02;11.91;13.02;10.77;12.34;16.04;17.3;18.93;20.88;6.55;2.0;4.14;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;5 8;4;9;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 8;4;9;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8GSS_A:ASP.94-.;8GSS_A:GLY.95-.;8GSS_A:GLU.97-.;8GSS_A:ASP.98-.;8GSS_A:LYS.102-.;8GSS_B:TYR.7-.;8GSS_B:PHE.8-.;8GSS_B:VAL.10-.;8GSS_B:GLY.12-.;8GSS_B:ARG.13-.;8GSS_B:CYS.14-.;8GSS_B:LEU.17-.;8GSS_B:TRP.38-.;8GSS_B:GLN.39-.;8GSS_B:LYS.44-.;8GSS_B:CYS.47-.;8GSS_B:TYR.49-.;8GSS_B:GLY.50-.;8GSS_B:GLN.51-.;8GSS_B:LEU.52-.;8GSS_B:PRO.53-.;8GSS_B:LYS.54-.;8GSS_B:TYR.63-.;8GSS_B:GLN.64-.;8GSS_B:SER.65-.;8GSS_B:ASN.66-.;8GSS_B:THR.67-.;8GSS_B:ILE.68-.;8GSS_B:GLU.97-.;8GSS_B:ARG.100-.;8GSS_B:CYS.101-.;8GSS_B:ILE.104-.;8GSS_B:TYR.108-.;8GSS_B:GLY.205-.;8GSS_D:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 16.87;20.12;16.19;14.24;14.28;20.7;22.62;24.0;21.39;26.49;27.59;26.02;21.45;32.02;34.43;24.75;22.64;22.04;20.53;20.51 16.869998931884766;20.1200008392334;16.190000534057617;14.239999771118164;14.279999732971191;20.700000762939453;22.6200008392334;24.0;21.389999389648438;26.489999771118164;27.59000015258789;26.020000457763672;21.44999885559082;32.02000045776367;34.43000030517578;24.75;22.64000129699707;22.040000915527344;20.530000686645508;20.510000228881836 9.40999984741211;10.035000324249268;9.565000057220459;9.670000076293945;9.120000839233398;10.25;10.775000095367432;11.329999923706055;12.600000381469727;11.449999809265137;12.315000057220459;11.489999771118164;10.75;12.34000015258789;11.710000038146973;11.90999984741211;11.369999885559082;12.289999961853027;12.600000381469727;12.84000015258789 False 20.0 20.0 0.0 0.2670712471008301 1.5215680599212646 1.9 0.2290 0.193 5.2 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.85 0.8 5658.0 1.8276012491979108 12.988402338194822 11.229999542236328 1.9 1.9 3.1 8GSS True 0.036 False True 8GSS_GSH_F 8gss 1997-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 8gss__1__1.A_1.B__1.F 8gss 1 artifact 19 13 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F B 3 8gss__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 23.5422;-12.611050000000002;14.956100000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.L B 5 1.B_65_64;1.B_13_12;1.B_44_43;1.B_52_51;1.B_64_63;1.B_97_96;1.B_51_50;1.B_66_65;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_44_43;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_104_103;1.B_108_107 15.0 0.72 18.0 0.76 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['95.19', '95.02'] ['52.75', '52.45'] ['0.05', '0.10'] ['3.99', '4.98'] ['-14.98', '164.79'] Pass GSH -1392647 242 8GSS__I__GSH 0.893 0.131 22.17 1.0 20.0 1.0 C 211.0 I 3.0 . True 0.082;0.1;0.102;0.081;0.055;0.075;0.075;0.058;0.06;0.085;0.066;0.077;0.049;0.12;0.111;0.082;0.073;0.069;0.099;0.072;0.064;0.076;0.09;0.072;0.077;0.058;0.076;0.091;0.074;0.409 -0.479;-0.118;-0.138;-0.377;-1.186;-0.435;-0.832;-1.045;-1.064;-0.889;-0.661;-0.594;-0.948;-0.132;-0.027;-0.436;-1.064;-0.778;-0.458;-0.665;-0.839;-0.577;-0.502;-0.979;-0.845;-0.862;-0.822;-0.273;-0.502;nan 0.963;0.942;0.953;0.971;0.978;0.984;0.976;0.969;0.972;0.953;0.987;0.97;0.984;0.922;0.93;0.955;0.966;0.965;0.952;0.969;0.972;0.962;0.949;0.971;0.975;0.986;0.96;0.943;0.964;0.682 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8GSS_C:TYR.7-.;8GSS_C:PHE.8-.;8GSS_C:VAL.10-.;8GSS_C:GLY.12-.;8GSS_C:ARG.13-.;8GSS_C:CYS.14-.;8GSS_C:LEU.17-.;8GSS_C:TRP.38-.;8GSS_C:GLN.39-.;8GSS_C:LYS.44-.;8GSS_C:CYS.47-.;8GSS_C:TYR.49-.;8GSS_C:GLY.50-.;8GSS_C:GLN.51-.;8GSS_C:LEU.52-.;8GSS_C:PRO.53-.;8GSS_C:LYS.54-.;8GSS_C:TYR.63-.;8GSS_C:GLN.64-.;8GSS_C:SER.65-.;8GSS_C:ASN.66-.;8GSS_C:THR.67-.;8GSS_C:ILE.68-.;8GSS_C:GLU.97-.;8GSS_C:ARG.100-.;8GSS_C:CYS.101-.;8GSS_C:ILE.104-.;8GSS_C:TYR.108-.;8GSS_C:GLY.205-.;8GSS_H:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 14.28;19.51;19.39;14.69;17.33;19.07;21.39;23.84;25.04;24.87;25.25;23.9;17.86;29.46;42.23;23.2;21.45;21.16;19.74;19.73 14.279999732971191;19.510000228881836;19.389999389648438;14.690000534057617;17.329999923706055;19.06999969482422;21.389999389648438;23.84000015258789;25.040000915527344;24.869998931884766;25.25;23.899999618530273;17.85999870300293;29.459999084472656;42.22999954223633;23.200000762939453;21.44999885559082;21.15999984741211;19.740001678466797;19.73000144958496 9.039999961853027;9.139999866485596;8.46999979019165;8.365000247955322;8.3100004196167;9.579999923706055;10.00499963760376;10.600000381469727;13.099999904632568;10.25;10.630000114440918;10.285000324249268;9.690000534057617;10.039999961853027;9.699999809265137;10.25;10.144999980926514;10.25;10.480000495910645;11.079999923706055 False 20.0 20.0 0.0 0.2299914360046386 1.5215680599212646 1.9 0.2290 0.193 5.2 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.85 0.8 5658.0 1.8276012491979108 12.988402338194822 11.229999542236328 1.9 1.9 3.1 8GSS True 0.036 False True 8GSS_GSH_I 8gss 1997-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 8gss__2__1.C_2.C__1.I 8gss 2 artifact 19 12 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.I C 3 8gss__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -25.207100000000004;13.990250000000003;35.09075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.C_51_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 2.M;1.M C;C 5;5 1.C_52_51;1.C_51_50;1.C_13_12;1.C_65_64;1.C_66_65;1.C_44_43;1.C_64_63;2.C_98_97 1.C_7_6;1.C_8_7;1.C_10_9;1.C_13_12;1.C_38_37;1.C_44_43;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_63_62;1.C_64_63;1.C_65_64;1.C_66_65;1.C_97_96;1.C_108_107;2.C_94_93;2.C_98_97 15.0 0.72 18.0 0.7 23.0 Pass GSH -1392650 245 8GSS__I__GSH 0.893 0.131 22.17 1.0 20.0 1.0 C 211.0 I 3.0 . True 0.082;0.1;0.102;0.081;0.055;0.075;0.075;0.058;0.06;0.085;0.066;0.077;0.049;0.12;0.111;0.082;0.073;0.069;0.099;0.072;0.064;0.076;0.09;0.072;0.077;0.058;0.076;0.091;0.074;0.409 -0.479;-0.118;-0.138;-0.377;-1.186;-0.435;-0.832;-1.045;-1.064;-0.889;-0.661;-0.594;-0.948;-0.132;-0.027;-0.436;-1.064;-0.778;-0.458;-0.665;-0.839;-0.577;-0.502;-0.979;-0.845;-0.862;-0.822;-0.273;-0.502;nan 0.963;0.942;0.953;0.971;0.978;0.984;0.976;0.969;0.972;0.953;0.987;0.97;0.984;0.922;0.93;0.955;0.966;0.965;0.952;0.969;0.972;0.962;0.949;0.971;0.975;0.986;0.96;0.943;0.964;0.682 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 9.65;8.38;8.87;9.28;8.88;9.45;6.76;9.96;8.27;7.94;7.5;9.69;7.83;9.76;9.45;10.09;8.61;10.88;10.71;11.59;14.06;10.32;12.34;9.18;8.29;9.26;7.48;10.05;9.58;15.44;8.89;8.11;9.11;6.23;8.45;7.67;7.91;10.04;7.56;7.46;7.97;8.52;9.47;6.81;10.77;8.91;8.5;8.81;7.07;9.38;8.05;6.38;7.79;7.44;10.01;9.97;7.86;9.0;7.4;9.86;8.98;10.64;8.9;5.0;7.63;11.08;6.65;8.8;7.77;6.74;4.04;5.53;2.44;9.14;10.84;11.57;10.45;11.27;8.31;11.42;12.03;13.36;9.1;8.57;7.63;7.73;4.09;5.86;9.18;12.12;12.51;6.88;4.58;6.01;8.07;5.84;7.04;5.94;8.0;8.63;7.79;5.87;5.76;6.54;4.32;6.14;6.55;6.34;7.64;10.22;8.6;8.41;7.91;7.88;9.97;10.25;6.79;13.9;15.99;22.19;27.14;15.53;8.11;8.49;7.57;9.23;8.62;10.04;7.7;6.85;8.36;7.9;10.6;7.6;9.73;7.13;9.05;8.69;9.89;9.69;9.74;7.83;6.03;8.69;11.03;9.96;8.05;7.77;9.37;10.19;7.08;8.1;7.16;8.44;5.08;8.78;8.29;7.11;8.31;8.19;8.43;7.47;7.53;10.66;18.25;21.45;14.9;7.87;7.96;6.68;7.46;5.26;5.99;5.97;5.89;7.61;7.19;4.48;9.04;8.4;7.85;7.14;5.43;5.27;5.82;6.67;8.37;7.45;5.07;6.66;6.15;6.42;6.53;5.75;5.59;5.86;5.4;5.99;6.02;5.1;5.74;3.73;7.11;6.88;4.87;9.4;7.42;7.3;5.47;6.74;6.49;4.41;5.09;5.95;4.04;9.13;7.96;7.77;6.74;7.03;6.9;8.8;8.45;8.0;10.36;9.45;6.84;8.07;9.19;9.28;10.12;10.37;10.32;10.73;11.6;10.27;9.16;9.73;9.07;10.66;8.86;7.16;7.17;9.7;11.67;9.12;6.06;2.0;5.37;2.0;4.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8GSS_C:TYR.7-.;8GSS_C:PHE.8-.;8GSS_C:VAL.10-.;8GSS_C:GLY.12-.;8GSS_C:ARG.13-.;8GSS_C:CYS.14-.;8GSS_C:LEU.17-.;8GSS_C:TRP.38-.;8GSS_C:GLN.39-.;8GSS_C:LYS.44-.;8GSS_C:CYS.47-.;8GSS_C:TYR.49-.;8GSS_C:GLY.50-.;8GSS_C:GLN.51-.;8GSS_C:LEU.52-.;8GSS_C:PRO.53-.;8GSS_C:LYS.54-.;8GSS_C:TYR.63-.;8GSS_C:GLN.64-.;8GSS_C:SER.65-.;8GSS_C:ASN.66-.;8GSS_C:THR.67-.;8GSS_C:ILE.68-.;8GSS_C:GLU.97-.;8GSS_C:ARG.100-.;8GSS_C:CYS.101-.;8GSS_C:ILE.104-.;8GSS_C:TYR.108-.;8GSS_C:GLY.205-.;8GSS_H:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 14.28;19.51;19.39;14.69;17.33;19.07;21.39;23.84;25.04;24.87;25.25;23.9;17.86;29.46;42.23;23.2;21.45;21.16;19.74;19.73 14.279999732971191;19.510000228881836;19.389999389648438;14.690000534057617;17.329999923706055;19.06999969482422;21.389999389648438;23.84000015258789;25.040000915527344;24.869998931884766;25.25;23.899999618530273;17.85999870300293;29.459999084472656;42.22999954223633;23.200000762939453;21.44999885559082;21.15999984741211;19.740001678466797;19.73000144958496 9.039999961853027;9.139999866485596;8.46999979019165;8.365000247955322;8.3100004196167;9.579999923706055;10.00499963760376;10.600000381469727;13.099999904632568;10.25;10.630000114440918;10.285000324249268;9.690000534057617;10.039999961853027;9.699999809265137;10.25;10.144999980926514;10.25;10.480000495910645;11.079999923706055 False 20.0 20.0 0.0 0.2299914360046386 1.5215680599212646 1.9 0.2290 0.193 5.2 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.85 0.8 5658.0 1.8276012491979108 12.988402338194822 11.229999542236328 1.9 1.9 3.1 8GSS True 0.036 False True 8GSS_GSH_I 8gss 1997-08-14 dimeric X-RAY DIFFRACTION TRANSFERASE 5.4 1.9 8gss__2__2.C__2.I 8gss 2 artifact 19 11 2.C C 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 2.I C 3 8gss__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 -3.5899;13.990250000000003;41.401250000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 2.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_51_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;2.C C;C 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 2.M;1.M C;C 5;5 2.C_64_63;2.C_44_43;2.C_66_65;2.C_13_12;2.C_52_51;2.C_65_64;2.C_51_50 1.C_94_93;1.C_98_97;2.C_7_6;2.C_8_7;2.C_10_9;2.C_13_12;2.C_38_37;2.C_44_43;2.C_49_48;2.C_50_49;2.C_51_50;2.C_52_51;2.C_53_52;2.C_63_62;2.C_64_63;2.C_65_64;2.C_66_65;2.C_97_96;2.C_108_107 15.0 0.72 18.0 0.7 23.0 Pass GSH -1399237 1490 4G0L__C__GSH 0.937 0.169 57.94 1.0 20.0 1.0 A 401.0 C 2.0 . True 0.126;0.17;0.207;0.177;0.205;0.377;0.209;0.166;0.142;0.158;0.134;0.113;0.144;0.155;0.176;0.177;0.167;0.137;0.133;0.16;0.116;0.118;0.135;0.15;0.132;0.121;0.157;0.139;0.154;0.168;0.135;0.161;0.141;0.122;0.159;0.132;0.174;0.123;0.16;0.139;0.127;0.169;0.164;0.15;0.148;0.137;0.129;0.15;0.169;0.178;0.389 -0.459;-0.312;0.217;0.066;0.522;3.064;0.608;-0.478;-0.579;-0.107;-0.478;-0.564;-0.329;-0.265;0.13;-0.34;-0.032;-0.652;-0.585;-0.45;-0.831;-0.566;-0.565;-0.591;-0.671;-0.526;-0.59;-0.623;-0.222;-0.198;-0.459;-0.301;-0.344;-0.749;-0.572;-0.469;0.101;-1.005;-0.43;-0.564;-0.68;-0.107;-0.502;-0.677;-0.427;-0.659;-0.644;-0.396;-0.072;nan;nan 0.984;0.948;0.984;0.964;0.877;0.591;0.722;0.983;0.986;0.993;0.978;0.978;0.996;0.981;0.991;0.981;0.992;0.981;0.976;0.948;0.934;0.981;0.978;0.977;0.983;0.966;0.965;0.988;0.982;0.983;0.993;0.987;0.992;0.989;0.967;0.988;0.994;0.988;0.993;0.973;0.973;0.99;0.981;0.984;0.983;0.983;0.978;0.986;0.975;0.939;0.859 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 91.59;88.35;71.45;80.76;76.96;84.22;68.75;82.54;72.63;91.41;114.37;104.11;99.85;75.0;54.56;78.43;66.82;64.09;66.82;59.52;50.6;65.35;74.19;75.72;93.55;74.08;82.81;72.86;86.65;94.78;90.97;74.31;71.9;72.67;54.53;96.17;122.7;129.46;126.69;129.98;119.51;114.34;159.95;161.93;166.41;132.51;133.35;151.88;137.31;133.08;129.61;102.29;115.1;102.01;105.42;83.56;88.15;71.31;63.98;43.12;39.73;44.73;42.16;42.42;46.32;44.88;54.57;73.36;54.72;50.34;38.43;40.15;42.43;52.13;40.91;30.94;34.65;46.87;43.68;45.34;47.81;35.5;51.44;40.02;55.81;53.08;49.54;41.16;46.79;50.48;45.07;45.97;39.7;54.38;38.89;52.6;47.5;44.18;32.6;38.8;36.59;26.94;42.33;39.49;38.77;36.18;53.53;61.37;43.38;54.5;59.03;41.85;42.18;51.6;56.11;49.99;38.18;35.82;48.37;47.77;38.49;32.32;43.26;40.84;34.97;36.53;32.23;42.19;46.05;36.71;52.81;37.25;37.09;44.24;37.27;43.86;43.69;33.91;41.42;42.08;51.42;62.81;49.31;48.67;41.9;54.53;43.23;55.38;68.46;54.27;62.77;72.01;46.52;67.79;63.43;71.01;63.19;69.24;88.92;71.51;96.78;64.01;72.33;83.11;58.78;70.19;75.32;59.05;54.12;85.48;52.28;47.35;46.88;49.42;51.08;52.05;54.5;45.93;53.37;45.1;57.06;51.29;58.04;53.18;37.13;42.18;45.39;60.93;54.03;61.41;64.0;57.75;63.82;45.59;37.24;47.69;47.37;57.43;61.87;50.22;51.47;54.15;48.41;48.82;45.85;43.97;47.1;73.94;70.0;56.28;61.04;62.66;64.4;51.53;68.0;64.27;59.14;63.39;87.78;97.95;91.98;76.38;43.38;48.34;52.97;54.87;44.02;37.91;50.31;55.87;48.01;40.8;47.33;43.46;60.12;47.47;48.32;45.93;45.84;45.71;45.59;52.54;46.61;40.47;37.52;38.41;35.53;43.82;44.66;28.6;39.63;35.3;44.14;41.27;50.09;38.39;44.72;47.61;39.94;37.68;46.04;40.58;38.9;37.46;42.77;41.92;42.29;38.25;37.46;45.2;43.32;42.1;30.08;40.73;41.06;43.65;44.51;86.38;63.54;58.09;34.58;35.71;36.65;53.15;38.84;44.27;35.38;35.28;36.97;44.72;28.9;44.32;41.59;49.01;40.9;43.35;43.67;58.22;58.09;45.49;34.04;39.97;47.1;44.6;39.22;24.96;30.17;36.34;37.72;55.01;49.85;51.96;39.49;46.64;53.14;54.9;48.84;42.22;61.11;52.58;39.41;34.68;48.57;49.23;40.26;52.28;55.33;44.99;50.83;47.02;40.53;47.81;41.04;41.86;36.57;37.63;44.72;40.57;51.1;54.87;36.66;47.02;54.12;41.0;47.56;45.24;44.85;45.9;39.67;45.88;43.24;34.11;35.87;41.96;47.47;36.72;38.88;43.45;39.94;42.17;43.96;40.9;35.33;40.97;40.9;44.19;40.95;47.3;46.02;47.38;44.08;44.19;50.67;51.21;46.93;45.54;44.6;49.94;38.68;54.36;45.1;49.59;40.46;39.73;44.51;38.42;47.41;49.17;55.22;46.44;36.97;53.11;44.77;49.37;58.53;54.17;59.76;50.42;54.98;44.28;37.55;48.44;39.58;41.19;43.99;42.35;42.87;54.72;64.36;69.01;63.88;57.23;62.95;72.73;54.27;55.97;56.29;122.46;86.22;84.44;80.17;79.08;108.27;77.18;99.23;123.99;86.87;106.53;111.19;137.39;188.01;88.47;70.25;104.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;9;15;8;13;6;12;8;7;6;7;8;15;6;12;8;8;9;9;9;5;15;9;13;5;12;8;8;8;8;8;7;9;10;7;6;10;9;13;9;13;12;12;13;12;11;13;11;5;12 4;9;8;14;7;12;5;11;7;6;5;6;7;14;5;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;11;10;12;10;5;12 4;9;8;14;7;12;5;11;7;6;5;6;7;14;5;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;11;10;12;10;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G0L_A:GLY.2-.;4G0L_A:GLN.3-.;4G0L_A:LEU.4-.;4G0L_A:TRP.9-.;4G0L_A:THR.12-.;4G0L_A:TYR.14-.;4G0L_A:ALA.29-.;4G0L_A:ARG.31-.;4G0L_A:VAL.59-.;4G0L_A:SER.60-.;4G0L_A:ALA.62-.;4G0L_A:CYS.63-.;4G0L_A:PRO.64-.;4G0L_A:TRP.65-.;4G0L_A:ALA.66-.;4G0L_A:ARG.68-.;4G0L_A:THR.69-.;4G0L_A:VAL.87-.;4G0L_A:MET.91-.;4G0L_A:LEU.92-.;4G0L_A:ASN.94-.;4G0L_A:GLY.95-.;4G0L_A:TRP.96-.;4G0L_A:LEU.116-.;4G0L_A:TYR.120-.;4G0L_A:GLY.129-.;4G0L_A:ARG.130-.;4G0L_A:VAL.131-.;4G0L_A:THR.132-.;4G0L_A:VAL.133-.;4G0L_A:PRO.134-.;4G0L_A:VAL.135-.;4G0L_A:SER.146-.;4G0L_A:ASN.147-.;4G0L_A:GLU.148-.;4G0L_A:SER.149-.;4G0L_A:ALA.150-.;4G0L_A:GLU.151-.;4G0L_A:ILE.152-.;4G0L_A:TYR.187-.;4G0L_A:ASN.192-.;4G0L_A:TYR.195-.;4G0L_A:ARG.241-.;4G0L_A:ARG.248-.;4G0L_A:TYR.253-.;4G0L_A:PHE.257-.;4G0L_A:HIS.295-.;4G0L_A:TYR.296-.;4G0L_A:HIS.300-.;4G0L_H:SO4..-.;4G0L_L:MES..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 66.82;58.38;54.9;64.87;64.99;65.92;30.0;45.7;67.77;41.38;54.46;54.56;60.48;56.16;70.57;57.88;52.27;61.65;65.85;64.21 66.81999969482422;58.380001068115234;54.900001525878906;64.87000274658203;64.98999786376953;65.91999816894531;30.0;45.70000076293945;67.7699966430664;41.380001068115234;54.46000289916992;54.560001373291016;60.480003356933594;56.15999984741211;70.56999969482422;57.880001068115234;52.27000045776367;61.64999771118164;65.85000610351562;64.20999908447266 46.51499938964844;45.70000076293945;44.5099983215332;44.5099983215332;43.55500030517578;45.989999771118164;47.099998474121094;48.68499946594238;52.970001220703125;48.68499946594238;50.235002517700195;51.529998779296875;49.60000228881836;48.0099983215332;47.470001220703125;53.03999900817871;53.369998931884766;56.220001220703125;59.13999938964844;60.30000114440918 False 20.0 20.0 0.0 0.3517205715179443 2.4906535148620605 2.62 0.22 0.18 14.59 2.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.98 5.97 5522.0 2.313091781539944 60.1271350305178 52.06500053405762 2.62 2.59 ? 4G0L True 0.04 False True 4G0L_GSH_C 4g0l 2012-07-09 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.62 4g0l__1__1.A__1.C_1.H_1.L 4g0l 1 artifact 45 16 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.C;1.H;1.L A;A;A 2;3;4 4g0l__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -60.553749999999994;33.503249999999994;31.832650000000008 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 25 7 1.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_147_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_147_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrophobic_contacts;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.A A 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.T;1.H;1.L A;A;A 5;3;4 1.A_133_131;1.A_147_145;1.A_130_128;1.A_149_147;1.A_65_63 1.A_2_0;1.A_9_7;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_68_66;1.A_91_89;1.A_95_93;1.A_96_94;1.A_116_114;1.A_130_128;1.A_131_129;1.A_132_130;1.A_133_131;1.A_134_132;1.A_147_145;1.A_148_146;1.A_149_147;1.A_150_148;1.A_152_150;1.A_195_193;1.A_295_293;1.A_296_294 15.0 3.7 12.0 0.76 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['58.91', '29.20', '70.37'] ['19.64', '10.73', '26.13'] ['8.53', '11.84', '20.54'] ['0.54', '0.00', '0.00'] ['137.01', '-92.35', '144.67'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.90', '9.11'] ['1.41', '1.41'] ['HB23'] ['2.54'] ['0.47'] ['87'] Some GSH -1399244 1497 4G0L__M__GSH 0.88 0.212 73.61 1.0 20.0 1.0 B 401.0 M 2.0 . True 0.216;0.235;0.166;0.481;0.16;0.14;0.131;0.142;0.136;0.18;0.144;0.122;0.136;0.156;0.177;0.152;0.182;0.097;0.107;0.167;0.231;0.157;0.108;0.234;0.139;0.149;0.134;0.124;0.2;0.123;0.113;0.127;0.106;0.113;0.128;0.16;0.135;0.122;0.124;0.18;0.153;0.156;0.135;0.165;0.144;0.165 0.265;0.614;-0.099;4.649;-0.552;-0.358;-0.521;-0.083;-0.445;0.111;-0.333;-0.744;-0.852;-0.192;-0.066;-0.304;-0.138;-1.092;-0.712;-0.084;0.557;-0.29;-0.699;0.37;-0.623;-0.294;-0.696;-0.617;0.271;-0.595;-0.872;-0.957;-0.831;-0.781;-0.945;-0.43;-0.625;-0.749;-0.793;-0.039;-0.64;-0.305;-0.558;-0.168;-0.429;nan 0.878;0.936;0.917;0.419;0.961;0.985;0.987;0.991;0.986;0.973;0.988;0.99;0.989;0.993;0.982;0.972;0.957;0.949;0.953;0.975;0.972;0.977;0.91;0.919;0.98;0.957;0.987;0.986;0.984;0.967;0.963;0.955;0.979;0.99;0.977;0.983;0.969;0.963;0.989;0.977;0.985;0.988;0.985;0.984;0.981;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 65.89;90.1;84.73;101.59;94.61;78.93;116.87;113.18;111.74;88.94;81.84;103.17;93.12;74.77;73.83;70.94;78.67;61.81;88.75;88.96;118.68;98.4;97.69;110.58;99.72;90.38;103.79;78.88;97.2;85.1;60.87;165.76;178.74;177.5;152.11;163.36;154.95;134.33;143.88;115.89;135.45;130.26;106.38;62.81;61.25;67.85;54.51;61.0;71.94;61.6;74.67;72.92;80.35;55.88;55.81;53.47;53.92;48.51;56.97;42.79;48.62;42.59;42.81;47.85;51.1;44.09;48.64;58.04;52.48;31.96;54.74;49.24;50.98;59.03;52.25;42.16;45.32;50.33;47.18;36.85;53.0;49.19;47.72;64.04;74.95;54.0;54.49;68.48;41.42;45.35;54.37;58.84;36.8;44.99;46.21;42.9;41.34;48.84;43.73;51.23;42.81;42.98;42.99;34.05;49.05;47.53;47.94;40.24;40.9;51.81;39.41;44.06;51.27;45.35;55.79;48.05;49.07;58.29;42.7;48.13;39.74;47.9;51.19;39.71;31.58;48.03;42.22;64.64;64.6;48.86;59.45;48.2;54.76;56.82;78.38;61.7;49.16;51.76;76.94;71.2;87.95;90.54;94.27;72.49;78.72;97.41;64.03;69.89;88.27;86.67;103.72;86.96;103.8;94.04;66.02;72.16;94.08;67.03;75.98;67.25;60.89;68.25;58.5;53.02;66.02;64.63;57.7;56.1;55.71;62.8;50.45;42.14;49.4;40.23;80.85;78.49;74.57;77.45;71.98;57.53;59.41;43.94;59.81;72.35;77.66;75.74;65.04;70.88;74.15;69.55;64.52;48.07;64.0;50.2;74.71;91.48;94.97;73.81;86.13;72.82;63.82;74.06;79.77;78.52;76.65;114.81;118.45;100.4;126.43;59.0;62.95;71.29;58.17;56.78;51.66;67.71;70.46;68.73;59.98;62.51;64.77;63.35;64.63;57.25;56.17;53.89;54.9;53.65;42.03;45.28;54.93;43.76;41.53;57.24;39.09;49.4;40.06;49.07;63.23;48.84;49.24;71.99;43.2;48.71;53.57;44.0;55.02;58.81;50.28;45.99;48.93;54.16;53.07;50.99;53.29;55.63;57.21;56.44;57.71;52.66;58.59;58.73;50.24;67.31;89.46;75.21;88.87;51.52;52.78;48.87;48.76;41.95;46.12;50.69;44.98;52.29;52.76;48.61;52.29;58.42;49.22;48.92;48.52;53.22;66.22;74.04;61.25;50.81;46.37;52.14;54.78;49.73;71.03;36.3;46.68;47.8;55.66;56.78;60.39;49.49;54.7;49.75;65.17;50.98;63.93;69.26;56.7;49.67;52.41;52.14;55.03;44.74;63.33;51.26;54.9;55.3;62.74;57.08;57.96;38.85;45.59;38.42;42.33;44.13;37.4;59.34;47.12;61.45;56.47;62.36;64.86;42.13;58.72;56.34;47.27;85.74;59.76;65.68;39.56;52.72;55.35;52.2;52.09;48.75;58.82;66.99;47.41;48.92;46.19;36.89;43.08;48.63;57.77;42.76;49.47;53.93;37.68;52.93;47.92;51.26;52.88;48.38;48.18;38.15;61.5;47.13;50.59;47.04;47.67;58.12;47.77;53.16;55.02;57.17;57.4;49.69;47.3;42.71;41.82;47.68;31.0;41.74;41.74;51.74;51.13;67.43;62.18;52.92;64.7;66.1;54.74;63.81;59.36;136.15;95.27;95.43;89.36;98.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;15;13;12;7;6;7;8;15;6;11;12;8;8;9;9;9;5;15;9;13;5;12;8;8;8;8;8;7;9;10;7;6;10;9;13;9;13;12;12;13;11;13;11;5 9;8;14;12;11;6;5;6;7;14;5;10;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 9;8;14;12;11;6;5;6;7;14;5;10;11;7;7;8;8;8;4;14;8;12;4;11;7;7;7;7;7;6;8;9;6;5;9;8;12;8;12;11;11;12;10;12;10;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G0L_B:GLN.3-.;4G0L_B:LEU.4-.;4G0L_B:TRP.9-.;4G0L_B:TYR.14-.;4G0L_B:ARG.31-.;4G0L_B:SER.60-.;4G0L_B:ALA.62-.;4G0L_B:CYS.63-.;4G0L_B:PRO.64-.;4G0L_B:TRP.65-.;4G0L_B:ALA.66-.;4G0L_B:HIS.67-.;4G0L_B:ARG.68-.;4G0L_B:THR.69-.;4G0L_B:VAL.87-.;4G0L_B:MET.91-.;4G0L_B:LEU.92-.;4G0L_B:ASN.94-.;4G0L_B:GLY.95-.;4G0L_B:TRP.96-.;4G0L_B:LEU.116-.;4G0L_B:TYR.120-.;4G0L_B:GLY.129-.;4G0L_B:ARG.130-.;4G0L_B:VAL.131-.;4G0L_B:THR.132-.;4G0L_B:VAL.133-.;4G0L_B:PRO.134-.;4G0L_B:VAL.135-.;4G0L_B:SER.146-.;4G0L_B:ASN.147-.;4G0L_B:GLU.148-.;4G0L_B:SER.149-.;4G0L_B:ALA.150-.;4G0L_B:GLU.151-.;4G0L_B:ILE.152-.;4G0L_B:TYR.187-.;4G0L_B:ASN.192-.;4G0L_B:TYR.195-.;4G0L_B:PHE.199-.;4G0L_B:ARG.241-.;4G0L_B:TYR.253-.;4G0L_B:HIS.295-.;4G0L_B:TYR.296-.;4G0L_B:HIS.300-.;4G0L_R:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 82.3;88.82;66.42;90.4;69.27;62.84;60.3;61.74;60.4;62.52;67.13;65.5;63.67;58.39;83.89;90.5;84.35;86.53;82.14;85.01 82.30000305175781;88.81999969482422;66.41999816894531;90.4000015258789;69.2699966430664;62.84000015258789;60.29999923706055;61.7400016784668;60.400001525878906;62.52000045776367;67.12999725341797;65.5;63.66999816894531;58.38999938964844;83.88999938964844;90.5;84.35000610351562;86.52999877929688;82.13999938964844;85.01000213623047 56.954999923706055;55.89999771118164;54.43000030517578;53.59000015258789;54.26499938964844;57.2400016784668;55.709999084472656;57.70000076293945;59.029998779296875;57.47500038146973;58.119998931884766;60.29999923706055;58.69499969482422;54.900001525878906;54.18499946594238;62.5099983215332;62.84000015258789;67.07999801635742;70.82999801635742;73.93500137329102 False 20.0 20.0 0.0 0.3478960990905761 2.4906535148620605 2.62 0.22 0.18 14.59 2.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.98 5.97 5522.0 2.313091781539944 60.1271350305178 52.06500053405762 2.62 2.59 ? 4G0L True 0.04 False True 4G0L_GSH_M 4g0l 2012-07-09 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 2.62 4g0l__1__1.B__1.M_1.R 4g0l 1 artifact 30 7 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.M;1.R B;B 2;3 4g0l__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -22.119049999999994;53.514149999999994;35.26855 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 22 6 1.B_133_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_133_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_148_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_149_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.B B 1 328 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__P42620 1.R B 3 1.B_130_127;1.B_149_146;1.B_148_145;1.B_133_130 1.B_3_0;1.B_9_6;1.B_63_60;1.B_64_61;1.B_65_62;1.B_66_63;1.B_68_65;1.B_91_88;1.B_95_92;1.B_96_93;1.B_130_127;1.B_131_128;1.B_132_129;1.B_133_130;1.B_134_131;1.B_147_144;1.B_148_145;1.B_149_146;1.B_150_147;1.B_195_192;1.B_295_292;1.B_296_293 15.0 3.7 12.0 0.76 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['56.04', '103.86', '60.95', '55.37', '44.85'] ['15.02', '53.57', '6.61', '7.28', '21.16'] ['27.56', '37.95', '44.32', '41.06', '0.92'] ['0.00', '0.00', '0.00', '0.00', '4.60'] ['130.62', '10.64', '-125.82', '111.21', '148.88'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.94', '9.10'] ['1.41', '1.41'] ['O12', 'O12', 'HG13', 'HB23', 'CG1'] ['2.52', '2.10', '2.10', '2.22', '2.52'] ['0.57', '0.43', '0.43', '0.79', '0.57'] ['42', '112', '112', '6', '42'] Pass GSH -1402826 23 6XPC__L__GSH 0.848 0.185 52.38 1.0 20.0 1.0 B 1103.0 L 6.0 . True 0.134;0.095;0.123;0.086;0.055;0.063;0.114;0.125;0.092;0.159;0.082;0.083;0.14;0.125;0.081;0.112;0.094;0.087;0.067;0.071;0.061;0.052;0.064;0.083;0.079;0.073;0.078;0.14;0.097;0.123;0.125;0.087;0.114;0.112;0.108;0.07;0.068;0.119;0.076;0.089;0.092;0.087;0.078;0.081;0.079;0.119;0.089;0.091;0.086;0.122;0.067;0.111;0.663 -0.176;-0.736;-0.235;-0.807;-1.488;-1.065;-0.698;-0.597;-0.596;0.241;-0.863;-0.845;-0.042;-0.694;-0.845;-0.624;-0.674;-1.086;-1.13;-1.089;-1.283;-1.369;-1.23;-1.162;-0.983;-1.343;-1.074;0.07;-0.705;-0.623;-0.194;-0.878;-0.475;-0.317;-0.698;-1.071;-1.248;-0.205;-0.97;-0.645;-0.596;-0.826;-1.145;-1.2;-0.967;-0.264;-0.892;-1.013;-0.792;-0.335;-1.374;-0.881;nan 0.962;0.982;0.974;0.981;0.986;0.993;0.981;0.941;0.965;0.978;0.971;0.982;0.951;0.929;0.992;0.983;0.984;0.979;0.975;0.989;0.989;0.984;0.988;0.981;0.979;0.977;0.971;0.976;0.956;0.945;0.983;0.956;0.95;0.977;0.986;0.982;0.979;0.979;0.99;0.971;0.981;0.96;0.963;0.986;0.982;0.968;0.947;0.986;0.988;0.975;0.982;0.969;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.64;41.27;40.45;41.91;46.23;49.63;49.26;53.13;34.33;33.11;34.68;34.77;32.77;34.42;32.74;35.71;31.71;31.9;32.21;31.52;29.85;31.21;28.71;28.85;28.75;29.07;31.27;29.57;30.68;30.93;30.74;35.06;29.39;31.72;31.53;31.63;32.92;34.24;38.09;33.26;29.53;30.21;29.94;30.68;28.82;29.28;29.09;28.29;28.88;29.35;29.73;30.6;29.68;27.19;29.77;29.09;32.64;35.09;35.59;34.75;34.86;41.42;38.29;37.98;37.23;36.32;34.83;35.86;33.54;32.88;34.39;35.87;34.28;35.78;33.42;38.05;36.82;39.04;41.49;44.75;38.32;38.54;37.24;36.24;36.19;37.52;46.61;44.8;45.88;46.41;48.87;53.07;52.97;52.0;46.32;47.7;46.06;45.52;45.85;47.0;51.22;56.85;64.26;33.73;31.71;34.78;36.69;32.53;31.49;32.47;33.33;34.21;35.59;37.79;31.62;32.49;31.76;30.54;35.5;37.24;33.8;30.75;36.73;43.18;43.38;40.57;41.49;37.43;40.38;41.2;42.75;46.25;47.58;45.9;47.58;32.3;30.27;30.46;31.93;29.03;29.5;29.29;30.58;30.75;27.35;27.27;26.3;28.44;27.17;27.45;29.63;32.08;33.24;32.75;33.59;30.92;32.56;29.58;29.68;30.69;32.0;30.63;34.78;29.81;28.79;30.17;30.92;31.32;33.86;31.63;27.79;28.62;29.41;28.71;29.18;29.59;29.85;30.05;28.38;27.14;28.59;30.62;28.44;31.07;31.72;29.84;27.94;28.95;31.01;30.47;28.52;32.92;33.61;32.3;34.07;34.28;32.68;36.29;35.76;38.1;40.15;38.16;43.06;41.32;45.62;45.95;31.14;31.87;32.23;30.77;32.71;31.56;31.55;32.22;34.53;32.24;32.39;29.63;27.59;27.67;27.31;29.76;34.28;31.82;34.95;27.56;29.53;31.01;31.57;32.95;36.03;42.12;40.03;42.78;29.83;31.67;33.09;34.02;29.47;30.18;31.24;31.06;33.71;34.84;35.91;35.09;38.27;43.5;44.25;45.72;35.69;33.0;34.1;36.32;37.08;44.27;46.14;49.19;29.74;28.26;31.0;32.86;26.3;26.97;27.77;31.79;34.0;32.33;31.72;36.64;40.21;38.28;37.44;31.83;31.31;32.63;32.26;28.8;28.89;32.42;31.87;31.47;30.33;31.57;35.07;38.36;34.93;28.58;28.05;30.43;31.18;26.91;30.72;32.28;36.44;37.78;32.52;38.85;40.09;42.18;47.99;41.48;42.46;44.11;41.86;42.47;42.67;41.01;40.37;45.72;47.85;43.49;36.66;35.96;33.78;35.24;35.47;41.46;44.1;48.27;46.72;31.57;29.99;28.96;30.82;28.85;28.46;27.63;25.34;27.94;31.09;31.79;31.1;31.82;32.11;33.49;48.88;47.43;46.22;48.77;48.59;48.91;48.7;39.57;39.05;37.17;38.75;38.89;40.44;38.23;41.34;41.39;41.56;44.46;34.47;33.15;32.48;31.67;31.56;30.94;32.08;28.1;32.57;31.72;32.53;34.17;31.94;31.82;32.02;32.69;33.23;30.98;29.61;30.43;35.28;34.33;36.39;38.79;33.76;33.36;32.29;32.33;31.9;29.88;29.95;38.03;40.56;39.7;44.47;40.18;42.31;41.73;41.6;40.28;36.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;11;7;9;5;12;10;5;9;6;6;9;10;8;9;7;12;6;11;8;7;8;9;9;9;13;12;9;10;9;9;9;8;9;7;9;6;6;5;5;8;10;9;8;8;12;9;6;8;12;10;1 8;8;10;6;8;4;11;9;4;8;5;5;8;9;7;8;6;11;5;10;7;6;7;8;8;8;12;11;8;9;8;8;8;7;8;6;8;5;5;4;4;7;9;8;7;7;11;8;5;7;11;9;1 8;8;10;6;8;4;11;9;4;8;5;5;8;9;7;8;6;11;5;10;7;6;7;8;8;8;12;11;8;9;8;8;8;7;8;6;8;5;5;4;4;7;9;8;7;7;11;8;5;7;11;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6XPC_A:ASP.19-.;6XPC_A:ASN.52-.;6XPC_A:HIS.54-.;6XPC_A:SER.55-.;6XPC_A:MET.56-.;6XPC_A:GLY.61-.;6XPC_A:ARG.80-.;6XPC_A:GLU.81-.;6XPC_A:GLY.146-.;6XPC_A:LEU.147-.;6XPC_A:ALA.149-.;6XPC_A:ALA.150-.;6XPC_A:ASN.153-.;6XPC_A:LYS.154-.;6XPC_A:PRO.253-.;6XPC_A:LEU.254-.;6XPC_A:SER.255-.;6XPC_A:ARG.300-.;6XPC_B:ALA.2-.;6XPC_B:HIS.3-.;6XPC_B:THR.17-.;6XPC_B:SER.18-.;6XPC_B:THR.19-.;6XPC_B:ILE.20-.;6XPC_B:ASN.21-.;6XPC_B:LEU.22-.;6XPC_B:TYR.23-.;6XPC_B:PHE.24-.;6XPC_B:ASN.39-.;6XPC_B:GLU.40-.;6XPC_B:MET.41-.;6XPC_B:ASP.42-.;6XPC_B:ASP.43-.;6XPC_B:PRO.69-.;6XPC_B:LEU.70-.;6XPC_B:SER.71-.;6XPC_B:MET.73-.;6XPC_B:ALA.91-.;6XPC_B:ALA.92-.;6XPC_B:GLY.93-.;6XPC_B:GLY.94-.;6XPC_B:THR.95-.;6XPC_B:GLN.96-.;6XPC_B:ILE.97-.;6XPC_B:THR.98-.;6XPC_B:THR.159-.;6XPC_B:PHE.160-.;6XPC_B:ILE.161-.;6XPC_B:ALA.162-.;6XPC_B:VAL.163-.;6XPC_B:ARG.181-.;6XPC_B:LYS.182-.;6XPC_K:CL..-. 0.0 0.0 2.0 0.0 0.0 False False L . 6.0 20.0 20.0 0.0 False 41.22;43.55;42.68;34.89;42.84;45.68;48.21;52.06;55.0;55.54;53.82;61.47;58.89;47.68;41.34;67.88;65.05;65.21;61.66;62.97 41.220001220703125;43.54999923706055;42.68000030517578;34.88999938964844;42.84000015258789;45.68000030517578;48.209999084472656;52.060001373291016;55.0;55.540000915527344;53.81999969482422;61.470001220703125;58.88999938964844;47.68000030517578;41.34000015258789;67.8800048828125;65.05000305175781;65.20999908447266;61.65999984741211;62.970001220703125 32.89000129699707;33.915000915527344;33.0;32.4900016784668;34.90999984741211;32.950002670288086;34.68000030517578;35.040000915527344;34.06999969482422;36.10000228881836;36.80999755859375;36.380001068115234;33.69000053405762;36.3650016784668;41.27000045776367;38.22999954223633;38.849998474121094;38.75;36.415000915527344;38.88999938964844 False 20.0 20.0 0.0 0.3840589523315429 1.739082098007202 2.26 0.2101 0.1594 3.07 0.19 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.81 0.94 4484.0 1.0979519177676185 42.863227352879264 38.68499946594238 2.26 2.26 2.52 6XPC True 0.0507 False False 6XPC_GSH_L 6xpc 2020-07-08 dimeric X-RAY DIFFRACTION HYDROLASE 6.0 2.26 6xpc__1__1.A_1.B__1.L 6xpc 1 artifact 26 12 1.A;1.B A;B 1;2 353;189 Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440;Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440 1.A;1.B A;B 1;2 353;189 Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440;Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440 1.L B 6 6xpc__1__1.L 1 L GSH SMALLMOLECULE cofactor 11 -21.721049999999998;-29.440950000000004;-10.06375 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 12 1.B_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_43_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_1_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.B_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_23_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;2 353;189 Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440;Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440 1.A;1.B A;B 1;2 353;189 Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440;Pfam__PF01019,UniProt__P19440-1,UniProt__P19440-2,UniProt__P19440-3,UniProt__P19440 1.M;1.N A;B 7;7 1.A_80_73;1.B_1_0;1.B_23_22;1.B_73_72;1.B_182_181;1.B_93_92;1.B_43_42;1.B_94_93;1.B_72_71;1.B_21_20 1.A_54_47;1.A_55_48;1.A_80_73;1.A_300_293;1.B_1_0;1.B_2_1;1.B_19_18;1.B_20_19;1.B_21_20;1.B_22_21;1.B_23_22;1.B_40_39;1.B_43_42;1.B_70_69;1.B_71_70;1.B_72_71;1.B_73_72;1.B_92_91;1.B_93_92;1.B_94_93;1.B_95_94;1.B_97_96;1.B_160_159;1.B_162_161;1.B_163_162;1.B_182_181 14.0 1.54 18.0 1.85 23.0 ['C2,CA2,N2,CD1', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3545', '116', '285', '285'] ['53.74', '73.99', '91.92', '92.23'] ['30.53', '33.22', '22.41', '23.48'] ['0.57', '12.46', '16.93', '15.95'] ['0.93', '0.00', '0.00', '0.00'] ['-39.39', '152.75', '112.69', '-66.92'] ['CG1,CD1', 'CA2,N2', 'CA2,C2'] ['2693', '6970', '3516'] ['1.51', '1.45', '1.52'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['2.49', '2.30', '-3.53'] ['1.56', '1.50', '1.43'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['3342', '34', '34'] ['111.16', '111.28', '114.19'] ['2.72', '1.43', '1.12'] ['1.69', '3.12', '0.59'] ['6.35', '-3.87', '-2.24'] ['128.44', '105.77', '111.68'] ['N3'] ['2.34'] ['0.42'] ['20'] Fail GSH -1409176 169 5H9L__C__GSH 0.901 0.119 23.92 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.103;0.066;0.07;0.062;0.062;0.065;0.067;0.126;0.206;0.089;0.127;0.092;0.049;0.069;0.073;0.089;0.083;0.065;0.075;0.058;0.056;0.054;0.058;0.074;0.063;0.092;0.084;0.119;0.121 -0.047;-0.546;-0.595;-0.316;-0.364;-0.356;-0.127;0.319;2.51;0.372;0.73;0.503;-0.567;-0.131;-0.024;0.405;0.094;-0.172;-0.073;-0.502;-0.48;-0.513;-0.701;-0.175;-0.281;0.44;0.115;0.194;nan 0.957;0.971;0.969;0.975;0.971;0.975;0.972;0.93;0.842;0.944;0.915;0.949;0.982;0.968;0.962;0.946;0.954;0.961;0.955;0.978;0.977;0.979;0.978;0.977;0.965;0.955;0.914;0.964;0.888 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.56;13.77;12.34;12.99;25.38;33.65;71.39;56.47;85.94;10.51;10.62;7.91;7.39;11.22;12.7;15.79;22.81;32.34;20.34;21.6;7.11;7.17;7.4;7.41;11.33;11.4;14.67;14.52;15.52;8.23;7.29;7.72;9.71;8.57;7.02;10.21;11.26;10.09;9.5;9.78;12.34;9.9;8.7;9.74;10.45;10.69;8.45;11.81;10.98;12.39;14.15;11.99;9.08;11.15;13.92;18.77;13.04;10.46;10.84;12.65;15.02;15.02;20.05;23.37;19.3;27.74;44.0;57.38;32.07;57.82;45.36;66.27;45.31;32.25;34.81;54.68;74.7;43.72;43.7;79.28;84.33;29.7;37.01;25.98;24.85;23.63;21.91;19.36;19.73;31.08;56.06;34.28;82.43;17.24;15.11;15.87;15.99;13.22;13.02;15.41;10.99;10.3;12.14;13.35;11.64;14.2;12.09;13.42;16.88;16.41;16.74;24.76;18.94;14.08;15.39;16.11;16.84;17.52;20.65;18.75;16.69;19.19;20.46;20.82;41.55;28.27;43.79;19.43;26.56;24.35;33.36;30.95;57.43;21.05;21.74;21.44;19.35;20.79;17.21;16.6;17.59;26.04;65.73;12.4;11.56;13.14;11.92;15.69;11.23;11.83;12.77;13.71;11.67;13.4;11.32;10.5;10.92;12.88;11.74;18.62;13.34;8.29;9.17;9.08;11.24;10.78;12.25;5.43;6.39;6.91;7.53;8.07;9.21;11.55;10.31;12.39;12.5;14.15;12.69;13.35;14.26;17.16;15.5;21.04;31.58;25.96;16.02;16.38;21.78;21.42;17.25;13.33;17.8;13.87;14.1;13.56;11.12;11.41;19.51;20.67;23.61;24.89;21.44;18.95;27.3;30.95;23.13;55.72;11.86;11.26;13.01;13.21;18.58;28.01;69.7;70.05;75.3;15.13;16.6;14.53;18.55;24.21;27.25;28.53;29.85;27.68;25.4;24.3;21.66;20.47;19.05;19.11;20.16;20.25;22.39;23.48;25.07;25.7;24.5;22.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;10;13;12;9;5;10;9;5;9;8;7;8;8;8;7;5;7;12;8;7;12;9;13;5;7;10;23 9;11;9;12;11;8;4;9;8;4;8;7;6;7;7;7;6;4;6;11;7;6;11;8;12;4;6;9;23 9;11;9;12;11;8;4;9;8;4;8;7;6;7;7;7;6;4;6;11;7;6;11;8;12;4;6;9;23 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5H9L_A:GLU.40-.;5H9L_A:ARG.44-.;5H9L_A:GLU.46-.;5H9L_A:TYR.48-.;5H9L_A:PHE.58-.;5H9L_A:ASN.59-.;5H9L_A:GLY.60-.;5H9L_A:LYS.61-.;5H9L_A:ASN.62-.;5H9L_A:GLY.63-.;5H9L_A:ASP.64-.;5H9L_A:VAL.65-.;5H9L_A:CYS.83-.;5H9L_A:THR.84-.;5H9L_A:THR.85-.;5H9L_A:THR.86-.;5H9L_A:SER.87-.;5H9L_A:GLY.89-.;5H9L_A:SER.90-.;5H9L_A:PHE.91-.;5H9L_A:THR.92-.;5H9L_A:SER.93-.;5H9L_A:ARG.110-.;5H9L_A:LEU.113-.;5H9L_A:TYR.114-.;5H9L_A:GLY.115-.;5H9L_A:SER.116-.;5H9L_A:LYS.120-.;5H9L_B:EAH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 23.72;24.59;27.14;25.65;30.12;23.18;21.85;21.2;22.14;21.49;22.61;21.29;24.14;27.7;32.23;20.5;21.26;21.81;21.58;24.16 23.720001220703125;24.59000015258789;27.14000129699707;25.649999618530273;30.1200008392334;23.18000030517578;21.849998474121094;21.200000762939453;22.14000129699707;21.489999771118164;22.610000610351562;21.290000915527344;24.14000129699707;27.700000762939453;32.22999954223633;20.5;21.260000228881836;21.809999465942383;21.579999923706055;24.15999984741211 22.375000953674316;21.71500015258789;22.14000129699707;22.375000953674316;22.14000129699707;21.420000076293945;21.389999389648438;21.35999870300293;21.200000762939453;21.440000534057617;20.790000915527344;20.790000915527344;21.290000915527344;19.75999927520752;21.454999923706055;19.69999885559082;20.925000190734863;20.5;20.649999618530273;19.674999237060547 False 20.0 20.0 0.0 0.1152822971343994 0.3417134284973144 1.37 0.19 0.16 2.08 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.68 1.3 1421.0 0.9792200083158158 18.5412509612522 14.140000343322754 1.37 1.37 ? 5H9L True 0.03 False True 5H9L_GSH_C 5h9l 2015-12-28 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 1.37 5h9l__1__1.A__1.B_1.C 5h9l 1 holo 43 23 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.B;1.C A;A 2;3 5h9l__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.46335;-0.73045;-7.90555 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 15 5 1.A_114_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.A A 1 156 CATH__2.40.128.20,Pfam__PF03973,UniProt__Q7YT09 1.B;1.D A;A 2;4 1.A_44_41;1.A_61_58;1.A_114_111;1.A_62_59 1.A_44_41;1.A_46_43;1.A_58_55;1.A_59_56;1.A_60_57;1.A_61_58;1.A_62_59;1.A_63_60;1.A_65_62;1.A_85_82;1.A_90_87;1.A_91_88;1.A_114_111;1.A_115_112;1.A_120_117 15.0 2.55 12.0 1.58 15.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['89', '89', '117', '116'] ['105.34', '105.03', '25.21', '39.90'] ['33.69', '35.04', '18.57', '35.74'] ['25.48', '26.47', '4.31', '6.56'] ['0.00', '0.00', '2.56', '4.31'] ['171.35', '-8.28', '42.19', '-76.70'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.03', '0.00'] ['-2.51', '5.16', '-4.78', '4.18'] ['1.41', '1.45', '1.47', '1.42'] ['CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '302'] ['114.19', '122.34'] ['1.12', '1.44'] ['0.37', '0.61'] ['-2.43', '-2.90'] ['111.46', '118.16'] Pass GSH -1417563 1070 3F3R__C__GSH 0.865 0.256 17.88 1.0 20.0 1.0 A 104.0 C 2.0 . True 0.091;0.107;0.073;0.124;0.093;0.094;0.107;0.137;0.101;0.126;0.118;0.102;0.156;0.117;0.122;0.114;0.189;0.173 -0.224;0.183;-0.485;0.391;-0.23;-0.271;-0.569;0.5;-0.02;0.343;0.238;-0.068;1.062;0.266;0.407;-0.012;0.624;nan 0.956;0.937;0.978;0.919;0.953;0.955;0.952;0.884;0.949;0.947;0.963;0.969;0.934;0.982;0.951;0.926;0.907;0.894 1.0;1.0;1.0;1.0;1.0;1.0;0.9444444444444444;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.5;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.93;2.08;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.47;8.24;10.49;10.87;4.54;5.91;6.2;8.72;6.4;8.77;4.96;3.75;3.41;3.36;3.94;2.56;2.77;2.0;2.0;3.06;8.23;8.74;10.62;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.7;3.33;3.14;2.74;2.83;3.31;2.42;4.18;5.19;8.54;11.02;14.01;9.77;9.42;6.23;10.01;10.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;15;7;5;8;7;10;7;6;9;8;8;8;5;6;9;10;5 5;14;6;4;7;6;9;6;5;8;7;7;7;4;5;8;9;5 5;14;6;4;7;6;9;6;5;8;7;7;7;4;5;8;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3F3R_A:ALA.33-.;3F3R_A:TRP.35-.;3F3R_A:CYS.36-.;3F3R_A:GLY.37-.;3F3R_A:PRO.38-.;3F3R_A:SER.39-.;3F3R_A:LYS.40-.;3F3R_A:SER.76-.;3F3R_A:ALA.77-.;3F3R_A:MET.78-.;3F3R_A:PRO.79-.;3F3R_A:THR.80-.;3F3R_A:VAL.94-.;3F3R_A:GLY.95-.;3F3R_A:ALA.96-.;3F3R_A:ASN.97-.;3F3R_B:LYS.88-.;3F3R_G:SO4..-. 6.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.7;22.99;24.06;24.87;20.54;19.82;17.05;15.11;13.41;14.74;12.39;13.92;11.31;8.68;6.09;18.03;19.89;23.16;21.54;25.23 24.700000762939453;22.989999771118164;24.059999465942383;24.869998931884766;20.540000915527344;19.81999969482422;17.049999237060547;15.110000610351562;13.40999984741211;14.739999771118164;12.390000343322754;13.920000076293945;11.3100004196167;8.680000305175781;6.090000152587891;18.030000686645508;19.889999389648438;23.15999984741211;21.540000915527344;25.23000144958496 2.129999876022339;2.559999942779541;2.0399999618530273;2.930000066757202;2.0;2.0;2.0;2.0399999618530273;3.75;2.559999942779541;3.209999918937683;3.940000057220459;3.384999990463257;2.0399999618530273;2.0;6.299999952316284;6.144999980926514;6.400000095367432;8.744999885559082;8.539999961853027 False 20.0 20.0 0.0 0.1087408065795898 0.450162410736084 1.8 0.2199 0.1833 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.74 2.86 1808.0 1.76094172812728 4.18863181370384 2.0 1.8 1.8 22.5 3F3R True 0.0366 False True 3F3R_GSH_C 3f3r 2008-10-31 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 4.4 1.8 3f3r__1__1.A__1.C 3f3r 1 artifact 11 3 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.C A 2 3f3r__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 1.7058999999999997;6.110999999999999;-15.362099999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 11 3 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_38_type:hydrophobic_contacts 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.H A 4 1.A_38_34;1.A_78_74 1.A_35_31;1.A_36_32;1.A_37_33;1.A_38_34;1.A_39_35;1.A_76_72;1.A_77_73;1.A_78_74;1.A_79_75;1.A_95_91;1.A_96_92 14.0 3.18 18.0 3.08 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '367', '117', '116', '285', '285'] ['52.95', '52.92', '81.35', '79.63', '58.98', '51.35', '37.06', '71.99', '74.32', '72.44'] ['28.74', '26.46', '30.24', '30.15', '44.45', '10.35', '18.57', '29.29', '11.03', '10.94'] ['6.82', '0.70', '2.03', '2.61', '6.12', '1.67', '16.16', '16.93', '0.91', '10.59'] ['1.82', '1.18', '0.68', '0.46', '2.38', '0.54', '0.00', '0.00', '0.70', '0.00'] ['-56.47', '124.75', '-176.16', '5.05', '34.35', '111.17', '-30.34', '-148.28', '84.55', '-98.74'] ['OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['10000', '34', '10000', '136'] ['1.23', '1.53', '1.23', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['9.02', '2.80', '8.55', '2.28'] ['1.41', '1.56', '1.40', '1.86'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '372', '34', '85', '366', '1637', '34', '241', '303', '9832'] ['113.38', '124.09', '113.04', '111.28', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74', '123.30'] ['3.41', '2.27', '2.23', '1.43', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47', '2.49'] ['0.01', '0.03', '0.95', '8.29', '4.07', '0.24', '0.09', '5.52', '0.35', '0.11', '0.00'] ['2.39', '-2.06', '-3.38', '-7.49', '5.59', '3.99', '-2.87', '7.13', '2.97', '2.59', '-2.57'] ['121.53', '119.41', '105.48', '100.61', '121.29', '124.60', '116.84', '122.21', '122.22', '121.72', '116.89'] ['HB12', 'HB12', 'CB1'] ['1.82', '2.36', '2.45'] ['0.61', '0.56', '0.45'] ['2', '3', '13'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1417565 1072 3F3R__E__GSH 0.859 0.246 17.94 1.0 20.0 1.0 B 104.0 E 2.0 . True 0.159;0.082;0.135;0.104;0.087;0.082;0.087;0.09;0.095;0.135;0.105;0.116;0.098;0.111;0.089;0.111;0.129;0.111;0.133;0.103;0.112;0.102;0.099 0.188;-0.407;0.336;0.041;-0.318;-0.259;-0.27;-0.287;-0.253;-0.162;-0.073;0.091;-0.227;0.034;-0.265;0.046;0.444;0.108;0.551;0.016;0.204;-0.21;-0.118 0.923;0.961;0.907;0.962;0.945;0.979;0.971;0.956;0.961;0.919;0.963;0.93;0.946;0.909;0.966;0.938;0.926;0.957;0.956;0.955;0.974;0.954;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.42;2.95;2.37;2.0;2.52;3.51;6.01;9.27;12.95;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.36;2.22;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.2;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;4.99;10.98;13.58;15.02;2.0;2.0;2.0;2.0;2.0;2.0;2.66;8.36;2.0;2.0;2.19;2.0;2.0;2.0;2.0;3.39;3.98;3.32;4.5;3.86;3.48;2.28;2.0;5.18;6.93;7.18;10.07;7.3;9.43;5.37;3.97;4.0;3.02;4.44;2.96;3.4;2.13;2.29;4.22;6.74;8.9;9.58;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;9;6;15;7;5;8;7;10;9;9;8;7;6;9;8;8;8;5;6;9;8 9;5;8;5;14;6;4;7;6;9;8;8;7;6;5;8;7;7;7;4;5;8;7 9;5;8;5;14;6;4;7;6;9;8;8;7;6;5;8;7;7;7;4;5;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3F3R_A:LYS.88-.;3F3R_A:ALA.107-.;3F3R_A:ASN.108-.;3F3R_B:ALA.33-.;3F3R_B:TRP.35-.;3F3R_B:CYS.36-.;3F3R_B:GLY.37-.;3F3R_B:PRO.38-.;3F3R_B:SER.39-.;3F3R_B:LYS.40-.;3F3R_B:MET.41-.;3F3R_B:ILE.42-.;3F3R_B:VAL.75-.;3F3R_B:SER.76-.;3F3R_B:ALA.77-.;3F3R_B:MET.78-.;3F3R_B:PRO.79-.;3F3R_B:THR.80-.;3F3R_B:VAL.94-.;3F3R_B:GLY.95-.;3F3R_B:ALA.96-.;3F3R_B:ASN.97-.;3F3R_B:PRO.98-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 24.86;24.11;24.96;22.42;25.58;21.16;17.38;15.27;11.0;15.97;13.48;13.32;9.87;9.93;5.78;17.16;19.28;22.37;24.22;20.74 24.85999870300293;24.110000610351562;24.959999084472656;22.420000076293945;25.579999923706055;21.15999984741211;17.3799991607666;15.269999504089355;11.0;15.969999313354492;13.479999542236328;13.320000648498535;9.869999885559082;9.929999351501465;5.779999732971191;17.15999984741211;19.280000686645508;22.369998931884766;24.220001220703125;20.740001678466797 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.209999918937683;4.0;3.0199999809265137;3.200000047683716;4.90500020980835;3.3000000715255737;2.0;2.0;6.990000247955322;6.930000305175781;6.960000276565552;6.835000038146973;9.34999942779541 False 20.0 20.0 0.0 0.1205017566680908 0.450162410736084 1.8 0.2199 0.1833 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.74 2.86 1808.0 1.76094172812728 4.18863181370384 2.0 1.8 1.8 22.5 3F3R True 0.0366 False True 3F3R_GSH_E 3f3r 2008-10-31 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 4.4 1.8 3f3r__2__1.B__1.E 3f3r 2 artifact 13 4 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.E B 2 3f3r__2__1.E 1 E GSH SMALLMOLECULE cofactor 10 1.9510999999999998;-22.223149999999997;-0.59175 [S]C[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 13 4 1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:hydrophobic_contacts 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.I B 4 1.B_38_32;1.B_78_72;1.B_96_90 1.B_35_29;1.B_36_30;1.B_37_31;1.B_38_32;1.B_39_33;1.B_76_70;1.B_77_71;1.B_78_72;1.B_79_73;1.B_94_88;1.B_95_89;1.B_96_90;1.B_97_91 14.0 3.11 18.0 3.5 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '3406', '3314', '117', '116', '285', '285'] ['71.53', '63.48', '61.07', '25.54', '24.74', '56.11', '56.22', '33.05', '75.75', '98.25', '96.82'] ['44.45', '28.73', '26.09', '6.36', '6.85', '27.45', '25.71', '18.57', '36.68', '29.47', '28.59'] ['18.66', '11.15', '2.63', '4.08', '0.27', '0.02', '0.01', '12.16', '8.53', '6.85', '8.65'] ['0.00', '0.00', '0.54', '0.32', '0.33', '4.87', '4.35', '0.00', '0.86', '0.70', '0.70'] ['21.81', '144.04', '144.28', '-148.33', '30.31', '-77.20', '101.89', '-34.34', '-156.68', '-122.78', '59.61'] ['OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['10000', '34', '10000', '136'] ['1.23', '1.53', '1.23', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['8.42', '3.99', '8.13', '2.80'] ['1.40', '1.57', '1.39', '1.87'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '639', '7200', '34', '85', '366', '1637', '34', '241', '303', '9832'] ['110.30', '113.38', '124.09', '111.28', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74', '123.30'] ['2.38', '3.41', '2.27', '1.43', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47', '2.49'] ['0.73', '0.01', '0.00', '0.56', '0.65', '0.26', '0.21', '12.21', '0.20', '0.05', '0.01'] ['2.66', '2.79', '-3.10', '-2.07', '3.30', '4.48', '-3.26', '13.07', '3.15', '2.84', '-2.36'] ['116.63', '122.90', '117.04', '108.33', '116.57', '125.58', '115.99', '128.89', '122.77', '122.61', '117.42'] ['N1', 'HG13', 'HN12', 'HG12'] ['2.31', '1.98', '1.62', '1.62'] ['0.46', '0.45', '0.41', '0.41'] ['9', '12', '17', '17'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1417568 1075 3F3R__C__GSH 0.865 0.256 17.88 1.0 20.0 1.0 A 104.0 C 2.0 . True 0.091;0.107;0.073;0.124;0.093;0.094;0.107;0.137;0.101;0.126;0.118;0.102;0.156;0.117;0.122;0.114;0.189;0.173 -0.224;0.183;-0.485;0.391;-0.23;-0.271;-0.569;0.5;-0.02;0.343;0.238;-0.068;1.062;0.266;0.407;-0.012;0.624;nan 0.956;0.937;0.978;0.919;0.953;0.955;0.952;0.884;0.949;0.947;0.963;0.969;0.934;0.982;0.951;0.926;0.907;0.894 1.0;1.0;1.0;1.0;1.0;1.0;0.9444444444444444;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.5;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.93;2.08;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.47;8.24;10.49;10.87;4.54;5.91;6.2;8.72;6.4;8.77;4.96;3.75;3.41;3.36;3.94;2.56;2.77;2.0;2.0;3.06;8.23;8.74;10.62;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.7;3.33;3.14;2.74;2.83;3.31;2.42;4.18;5.19;8.54;11.02;14.01;9.77;9.42;6.23;10.01;10.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;15;7;5;8;7;10;7;6;9;8;8;8;5;6;9;10;5 5;14;6;4;7;6;9;6;5;8;7;7;7;4;5;8;9;5 5;14;6;4;7;6;9;6;5;8;7;7;7;4;5;8;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3F3R_A:ALA.33-.;3F3R_A:TRP.35-.;3F3R_A:CYS.36-.;3F3R_A:GLY.37-.;3F3R_A:PRO.38-.;3F3R_A:SER.39-.;3F3R_A:LYS.40-.;3F3R_A:SER.76-.;3F3R_A:ALA.77-.;3F3R_A:MET.78-.;3F3R_A:PRO.79-.;3F3R_A:THR.80-.;3F3R_A:VAL.94-.;3F3R_A:GLY.95-.;3F3R_A:ALA.96-.;3F3R_A:ASN.97-.;3F3R_B:LYS.88-.;3F3R_G:SO4..-. 6.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.7;22.99;24.06;24.87;20.54;19.82;17.05;15.11;13.41;14.74;12.39;13.92;11.31;8.68;6.09;18.03;19.89;23.16;21.54;25.23 24.700000762939453;22.989999771118164;24.059999465942383;24.869998931884766;20.540000915527344;19.81999969482422;17.049999237060547;15.110000610351562;13.40999984741211;14.739999771118164;12.390000343322754;13.920000076293945;11.3100004196167;8.680000305175781;6.090000152587891;18.030000686645508;19.889999389648438;23.15999984741211;21.540000915527344;25.23000144958496 2.129999876022339;2.559999942779541;2.0399999618530273;2.930000066757202;2.0;2.0;2.0;2.0399999618530273;3.75;2.559999942779541;3.209999918937683;3.940000057220459;3.384999990463257;2.0399999618530273;2.0;6.299999952316284;6.144999980926514;6.400000095367432;8.744999885559082;8.539999961853027 False 20.0 20.0 0.0 0.1087408065795898 0.450162410736084 1.8 0.2199 0.1833 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.74 2.86 1808.0 1.76094172812728 4.18863181370384 2.0 1.8 1.8 22.5 3F3R True 0.0366 False True 3F3R_GSH_C 3f3r 2008-10-31 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 4.4 1.8 3f3r__3__1.A__1.C 3f3r 3 artifact 12 3 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A;1.B A;B 1;1 109;109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217;CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.C A 2 3f3r__3__1.C 1 C GSH SMALLMOLECULE cofactor 11 1.7058999999999997;6.110999999999999;-15.362099999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 12 3 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_38_type:hydrophobic_contacts 1.A A 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A;1.B A;B 1;1 109;109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217;CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.H A 4 1.A_38_34;1.A_78_74 1.A_35_31;1.A_36_32;1.A_37_33;1.A_38_34;1.A_39_35;1.A_76_72;1.A_77_73;1.A_78_74;1.A_79_75;1.A_95_91;1.A_96_92;1.B_88_82 14.0 3.18 18.0 3.08 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '367', '117', '116', '285', '285'] ['52.95', '52.92', '81.35', '79.63', '58.98', '51.35', '37.06', '71.99', '74.32', '72.44'] ['28.74', '26.46', '30.24', '30.15', '44.45', '10.35', '18.57', '29.29', '11.03', '10.94'] ['6.82', '0.70', '2.03', '2.61', '6.12', '1.67', '16.16', '16.93', '0.91', '10.59'] ['1.82', '1.18', '0.68', '0.46', '2.38', '0.54', '0.00', '0.00', '0.70', '0.00'] ['-56.47', '124.75', '-176.16', '5.05', '34.35', '111.17', '-30.34', '-148.28', '84.55', '-98.74'] ['OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['10000', '34', '10000', '136'] ['1.23', '1.53', '1.23', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['9.02', '2.80', '8.55', '2.28'] ['1.41', '1.56', '1.40', '1.86'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '372', '34', '85', '366', '1637', '34', '241', '303', '9832'] ['113.38', '124.09', '113.04', '111.28', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74', '123.30'] ['3.41', '2.27', '2.23', '1.43', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47', '2.49'] ['0.01', '0.03', '0.95', '8.29', '4.07', '0.24', '0.09', '5.52', '0.35', '0.11', '0.00'] ['2.39', '-2.06', '-3.38', '-7.49', '5.59', '3.99', '-2.87', '7.13', '2.97', '2.59', '-2.57'] ['121.53', '119.41', '105.48', '100.61', '121.29', '124.60', '116.84', '122.21', '122.22', '121.72', '116.89'] ['HB12', 'HB12', 'CB1'] ['1.82', '2.36', '2.45'] ['0.61', '0.56', '0.45'] ['2', '3', '13'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1417570 1077 3F3R__E__GSH 0.859 0.246 17.94 1.0 20.0 1.0 B 104.0 E 2.0 . True 0.159;0.082;0.135;0.104;0.087;0.082;0.087;0.09;0.095;0.135;0.105;0.116;0.098;0.111;0.089;0.111;0.129;0.111;0.133;0.103;0.112;0.102;0.099 0.188;-0.407;0.336;0.041;-0.318;-0.259;-0.27;-0.287;-0.253;-0.162;-0.073;0.091;-0.227;0.034;-0.265;0.046;0.444;0.108;0.551;0.016;0.204;-0.21;-0.118 0.923;0.961;0.907;0.962;0.945;0.979;0.971;0.956;0.961;0.919;0.963;0.93;0.946;0.909;0.966;0.938;0.926;0.957;0.956;0.955;0.974;0.954;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.42;2.95;2.37;2.0;2.52;3.51;6.01;9.27;12.95;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.36;2.22;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.2;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;4.99;10.98;13.58;15.02;2.0;2.0;2.0;2.0;2.0;2.0;2.66;8.36;2.0;2.0;2.19;2.0;2.0;2.0;2.0;3.39;3.98;3.32;4.5;3.86;3.48;2.28;2.0;5.18;6.93;7.18;10.07;7.3;9.43;5.37;3.97;4.0;3.02;4.44;2.96;3.4;2.13;2.29;4.22;6.74;8.9;9.58;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;9;6;15;7;5;8;7;10;9;9;8;7;6;9;8;8;8;5;6;9;8 9;5;8;5;14;6;4;7;6;9;8;8;7;6;5;8;7;7;7;4;5;8;7 9;5;8;5;14;6;4;7;6;9;8;8;7;6;5;8;7;7;7;4;5;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3F3R_A:LYS.88-.;3F3R_A:ALA.107-.;3F3R_A:ASN.108-.;3F3R_B:ALA.33-.;3F3R_B:TRP.35-.;3F3R_B:CYS.36-.;3F3R_B:GLY.37-.;3F3R_B:PRO.38-.;3F3R_B:SER.39-.;3F3R_B:LYS.40-.;3F3R_B:MET.41-.;3F3R_B:ILE.42-.;3F3R_B:VAL.75-.;3F3R_B:SER.76-.;3F3R_B:ALA.77-.;3F3R_B:MET.78-.;3F3R_B:PRO.79-.;3F3R_B:THR.80-.;3F3R_B:VAL.94-.;3F3R_B:GLY.95-.;3F3R_B:ALA.96-.;3F3R_B:ASN.97-.;3F3R_B:PRO.98-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 24.86;24.11;24.96;22.42;25.58;21.16;17.38;15.27;11.0;15.97;13.48;13.32;9.87;9.93;5.78;17.16;19.28;22.37;24.22;20.74 24.85999870300293;24.110000610351562;24.959999084472656;22.420000076293945;25.579999923706055;21.15999984741211;17.3799991607666;15.269999504089355;11.0;15.969999313354492;13.479999542236328;13.320000648498535;9.869999885559082;9.929999351501465;5.779999732971191;17.15999984741211;19.280000686645508;22.369998931884766;24.220001220703125;20.740001678466797 2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.209999918937683;4.0;3.0199999809265137;3.200000047683716;4.90500020980835;3.3000000715255737;2.0;2.0;6.990000247955322;6.930000305175781;6.960000276565552;6.835000038146973;9.34999942779541 False 20.0 20.0 0.0 0.1205017566680908 0.450162410736084 1.8 0.2199 0.1833 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.74 2.86 1808.0 1.76094172812728 4.18863181370384 2.0 1.8 1.8 22.5 3F3R True 0.0366 False True 3F3R_GSH_E 3f3r 2008-10-31 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 4.4 1.8 3f3r__3__1.B__1.E 3f3r 3 artifact 14 4 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A;1.B A;B 1;1 109;109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217;CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.E B 2 3f3r__3__1.E 1 E GSH SMALLMOLECULE cofactor 10 1.9510999999999998;-22.223149999999997;-0.59175 [S]C[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 14 4 1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:hydrophobic_contacts 1.B B 1 109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.A;1.B A;B 1;1 109;109 CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217;CATH__3.40.30.10,Pfam__PF00085,UniProt__P22217 1.I B 4 1.B_96_90;1.B_78_72;1.B_38_32 1.A_88_84;1.B_35_29;1.B_36_30;1.B_37_31;1.B_38_32;1.B_39_33;1.B_76_70;1.B_77_71;1.B_78_72;1.B_79_73;1.B_94_88;1.B_95_89;1.B_96_90;1.B_97_91 14.0 3.11 18.0 3.5 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '928', '1831', '3406', '3314', '117', '116', '285', '285'] ['71.53', '63.48', '61.07', '25.54', '24.74', '56.11', '56.22', '33.05', '75.75', '98.25', '96.82'] ['44.45', '28.73', '26.09', '6.36', '6.85', '27.45', '25.71', '18.57', '36.68', '29.47', '28.59'] ['18.66', '11.15', '2.63', '4.08', '0.27', '0.02', '0.01', '12.16', '8.53', '6.85', '8.65'] ['0.00', '0.00', '0.54', '0.32', '0.33', '4.87', '4.35', '0.00', '0.86', '0.70', '0.70'] ['21.81', '144.04', '144.28', '-148.33', '30.31', '-77.20', '101.89', '-34.34', '-156.68', '-122.78', '59.61'] ['OE1,CD1', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['10000', '34', '10000', '136'] ['1.23', '1.53', '1.23', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['8.42', '3.99', '8.13', '2.80'] ['1.40', '1.57', '1.39', '1.87'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '639', '7200', '34', '85', '366', '1637', '34', '241', '303', '9832'] ['110.30', '113.38', '124.09', '111.28', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74', '123.30'] ['2.38', '3.41', '2.27', '1.43', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47', '2.49'] ['0.73', '0.01', '0.00', '0.56', '0.65', '0.26', '0.21', '12.21', '0.20', '0.05', '0.01'] ['2.66', '2.79', '-3.10', '-2.07', '3.30', '4.48', '-3.26', '13.07', '3.15', '2.84', '-2.36'] ['116.63', '122.90', '117.04', '108.33', '116.57', '125.58', '115.99', '128.89', '122.77', '122.61', '117.42'] ['N1', 'HG13', 'HN12', 'HG12'] ['2.31', '1.98', '1.62', '1.62'] ['0.46', '0.45', '0.41', '0.41'] ['9', '12', '17', '17'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1424444 331 4I2U__B__GSH 0.988 0.041 8.66 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.093;0.08;0.063;0.053;0.051;0.046;0.046;0.041;0.042;0.067;0.058;0.073;0.057;0.05;0.047;0.039;0.051;0.04;0.03;0.069;0.046;0.063;0.072;0.079;0.051;0.05;0.045;0.046;0.065;0.037;0.045;0.053;0.035 0.527;0.254;-0.324;-0.98;-0.614;-0.872;-0.674;-0.865;-1.01;0.071;-0.623;-0.625;-0.354;-0.967;-0.752;-0.762;-0.583;-0.98;-0.966;-0.488;-0.68;-0.457;-0.128;0.073;-0.742;-0.512;-0.626;-0.603;-0.419;-0.937;-0.775;-0.641;-1.013 0.989;0.988;0.993;0.989;0.981;0.978;0.998;0.989;0.988;0.998;0.988;0.971;0.996;0.983;0.982;0.984;0.979;0.991;0.992;0.959;0.988;0.99;0.989;0.989;0.979;0.991;0.993;0.988;0.972;0.986;0.991;0.979;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.91;4.89;4.83;6.37;5.75;6.37;8.07;8.46;5.84;5.81;6.85;7.59;7.59;9.63;9.63;9.63;10.1;10.1;10.1;4.88;4.97;5.42;6.0;5.72;4.87;5.15;5.42;6.68;6.8;6.72;5.81;5.91;6.82;6.82;6.12;6.46;7.96;8.11;8.01;5.41;5.67;5.71;6.41;5.86;6.63;6.44;6.76;6.98;6.98;7.9;6.33;5.81;6.09;6.82;7.33;6.03;7.49;7.41;8.28;7.55;6.93;8.74;8.74;7.18;7.18;8.94;8.94;8.84;8.84;9.88;9.88;9.88;6.25;8.26;8.78;11.02;9.52;10.37;11.48;7.45;9.86;11.37;12.4;13.72;13.72;13.72;6.55;6.88;6.76;7.15;7.19;7.34;7.13;9.22;7.42;7.82;8.28;9.3;7.72;8.11;8.48;8.48;8.51;11.01;8.86;9.34;11.11;6.58;6.96;6.51;6.33;6.48;6.68;7.84;8.31;7.73;7.73;7.97;6.55;6.75;6.55;6.75;7.53;7.07;6.75;8.02;8.98;8.98;8.4;8.4;8.01;8.01;6.36;6.26;6.05;6.05;6.27;6.61;6.87;6.74;7.31;7.17;7.48;8.25;7.09;6.97;6.98;6.98;7.71;7.55;8.24;8.06;9.85;5.95;5.89;6.05;6.07;5.84;5.96;7.07;7.0;6.95;6.95;7.1;6.77;7.68;6.73;7.08;7.33;8.5;9.1;8.07;9.16;8.74;10.16;10.16;10.16;10.87;10.87;10.87;6.55;8.0;7.05;7.29;9.8;12.57;12.59;18.43;14.73;7.81;9.55;11.71;11.71;15.04;15.04;15.05;15.05;22.06;22.06;17.63;17.63;17.63;6.14;6.06;6.13;6.73;7.22;7.13;7.13;6.69;7.39;9.07;11.83;7.45;7.21;7.7;7.78;7.98;8.82;8.89;8.89;8.61;9.19;9.19;9.19;9.29;9.29;9.29;7.73;8.91;10.43;15.78;8.86;9.81;8.29;11.12;9.22;10.64;10.58;10.58;10.1;9.47;9.45;10.05;12.07;11.31;11.31;10.44;10.26;11.33;10.04;15.22;12.47;12.26;18.22;18.22;18.22;6.5;6.77;6.48;7.17;6.68;7.7;7.4;8.94;9.26;7.75;8.07;7.96;7.96;9.19;9.19;11.06;11.06;8.11;10.04;7.67;7.92;9.68;11.99;11.99;8.86;8.09;9.7;11.14;14.22;22.0;15.03;15.42;14.86;17.03;15.04;10.58;9.66;17.02;17.02;26.35;26.35;17.99;17.99;18.46;20.38;20.38;17.99;17.99;7.2;7.12;7.52;7.62;7.7;8.54;8.59;8.49;9.19;9.19;10.2;6.72;6.34;6.23;6.7;6.5;7.47;7.17;8.01;7.56;7.75;8.91;8.91;8.91;8.56;8.56;8.56;5.76;5.51;5.4;5.61;5.66;5.83;6.14;6.53;6.74;6.74;6.95;6.95;7.32;7.32;4.99;4.96;5.0;5.45;5.06;6.29;6.51;5.86;5.83;6.02;7.5;7.5;7.5;7.76;7.76;7.76;5.58;5.86;6.35;6.76;6.51;6.34;6.93;6.95;7.47;7.7;7.51;6.64;6.98;7.76;7.76;8.26;8.29;8.91;9.19;8.96;6.32;7.53;6.87;7.15;7.54;8.99;8.99;6.62;6.84;6.2;6.29;7.9;8.16;8.16;6.58;6.73;7.2;7.24;7.6;7.79;7.79;7.8;8.27;7.91;8.05;9.03;12.13;12.85;16.32;8.85;9.41;10.32;10.32;7.56;7.64;6.98;7.56;8.47;14.89;14.39;13.23;8.95;9.12;10.11;10.11;7.1;7.01;7.22;7.41;7.11;7.7;7.76;8.47;8.36;8.49;9.19;9.26;9.26;9.26;7.25;7.6;7.98;8.27;9.39;13.59;16.89;19.28;8.65;9.07;11.22;11.22;8.03;8.48;8.35;8.8;8.73;9.22;9.76;10.06;10.06;10.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;. 9;12;7;10;8;13;7;8;13;7;8;10;5;9;9;5;6;10;5;12;7;8;8;8;12;5;5;5;9;9;8;9;6 8;11;6;9;7;12;6;7;12;6;7;9;4;8;8;4;5;9;4;11;6;7;7;7;11;4;4;4;8;8;7;8;5 8;11;6;9;7;12;6;7;12;6;7;9;4;8;8;4;5;9;4;11;6;7;7;7;11;4;4;4;8;8;7;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;P;L;L;L;L;L;L;P;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4I2U_A:ILE.19-.;4I2U_A:PHE.20-.;4I2U_A:SER.21-.;4I2U_A:LYS.22-.;4I2U_A:THR.23-.;4I2U_A:TYR.24-.;4I2U_A:CYS.25-.;4I2U_A:PRO.26-.;4I2U_A:TYR.27-.;4I2U_A:CYS.28-.;4I2U_A:VAL.29-.;4I2U_A:LYS.30-.;4I2U_A:GLY.31-.;4I2U_A:LEU.49-.;4I2U_A:ASP.50-.;4I2U_A:GLY.55-.;4I2U_A:ALA.56-.;4I2U_A:GLN.59-.;4I2U_A:GLY.68-.;4I2U_A:ARG.69-.;4I2U_A:SER.70-.;4I2U_A:VAL.71-.;4I2U_A:PRO.72-.;4I2U_A:VAL.74-.;4I2U_A:PHE.80-.;4I2U_A:GLY.82-.;4I2U_A:GLY.83-.;4I2U_A:GLY.84-.;4I2U_A:ASP.85-.;4I2U_A:ASP.86-.;4I2U_A:THR.87-.;4I2U_A:ASP.88-.;4I2U_A:ALA.89-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 33.0 20.0 0.0 False 12.24;8.72;7.83;9.3;7.75;7.01;8.55;8.76;10.25;7.48;7.95;7.39;7.95;7.85;10.3;7.34;9.66;8.16;8.04;10.73;10.41;8.37;8.37;10.21;10.21;8.93;9.48;9.37;9.37;12.31;8.76;11.54;11.54 12.239999771118164;8.720000267028809;7.830000400543213;9.300000190734863;7.75;7.010000228881836;8.550000190734863;8.760000228881836;10.25;7.480000019073486;7.950000286102295;7.390000343322754;7.950000286102295;7.850000381469727;10.300000190734863;7.340000152587891;9.660000801086426;8.160000801086426;8.039999961853027;10.729999542236328;10.40999984741211;8.369999885559082;8.369999885559082;10.210000038146973;10.210000038146973;8.929999351501465;9.479999542236328;9.369999885559082;9.369999885559082;12.3100004196167;8.760000228881836;11.539999961853027;11.539999961853027 8.050000190734863;7.789999961853027;7.759999752044678;7.815000295639038;7.669999837875366;7.789999961853027;7.659999847412109;7.730000019073486;7.900000333786011;7.704999923706055;7.960000276565552;8.279999732971191;8.075000286102295;7.724999904632568;7.730000019073486;8.5600004196167;8.90999984741211;8.90999984741211;8.760000228881836;8.919999599456787;7.789999961853027;7.900000333786011;7.789999961853027;7.730000019073486;7.555000066757202;7.579999923706055;8.010000228881836;7.550000190734863;7.850000381469727;7.550000190734863;8.545000076293945;9.065000057220459;8.90999984741211 False 33.0 20.0 0.0 0.1869270801544189 0.1948704719543457 1.3 0.17 0.14 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.34 1.83 1889.0 1.07648641999976 13.371290414820436 10.130000114440918 1.3 1.3 2.925 4I2U True 0.03 True True 4I2U_GSH_B 4i2u 2012-11-23 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 8.0 1.3 4i2u__1__1.A__1.B 4i2u 1 artifact 19 14 1.A A 1 114 CATH__3.40.30.10,SCOP2B__8075866,Pfam__PF00462,UniProt__V9GZ94 1.A A 1 114 CATH__3.40.30.10,SCOP2B__8075866,Pfam__PF00462,UniProt__V9GZ94 1.B A 2 4i2u__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 19.54135;17.0323;16.5871 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)N [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C](C(=O)O[H])N([H])[H] 293.9820808480001 -2.1220599999999994 3.0 7.0 0.0 20.0 False False True True 9 19 14 1.A_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_69_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_27_type:hydrophobic_contacts;1.A_83_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_86_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_22_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_22_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 114 CATH__3.40.30.10,SCOP2B__8075866,Pfam__PF00462,UniProt__V9GZ94 1.A A 1 114 CATH__3.40.30.10,SCOP2B__8075866,Pfam__PF00462,UniProt__V9GZ94 1.C A 3 1.A_84_82;1.A_85_83;1.A_69_67;1.A_27_25;1.A_83_81;1.A_71_69;1.A_22_20;1.A_86_84;1.A_59_57 1.A_22_20;1.A_24_22;1.A_25_23;1.A_26_24;1.A_27_25;1.A_28_26;1.A_30_28;1.A_59_57;1.A_69_67;1.A_70_68;1.A_71_69;1.A_72_70;1.A_73_71;1.A_82_80;1.A_83_81;1.A_84_82;1.A_85_83;1.A_86_84;1.A_87_85 15.0 0.43 12.0 0.9 15.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2'] ['367', '3406'] ['64.16', '93.81'] ['35.38', '52.58'] ['1.07', '0.02'] ['3.00', '4.67'] ['154.52', '-16.45'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['0.07'] ['2.24'] ['114.75'] Pass GSH -1426156 293 6SRB__C__GSH 0.923 0.088 31.44 1.0 20.0 1.0 A 300.0 C 2.0 . True 0.069;0.089;0.053;0.077;0.091;0.064;0.079;0.08;0.086;0.114;0.08;0.088;0.121;0.232;0.236;0.286;0.399;0.201;0.084;0.143;0.109;0.133;0.107;0.097;0.085;0.092;0.105;0.092;0.092;0.11;0.098;0.075;0.104;0.126;0.089;0.125;0.087;0.153;0.082;0.122;0.106;0.085;0.235 -0.534;-0.009;-0.713;-0.272;0.02;-0.488;-0.295;-0.236;-0.209;0.005;-0.596;-0.158;0.705;2.341;2.896;5.347;4.207;1.108;-0.176;1.196;0.145;0.044;0.342;-0.008;-0.235;-0.03;0.351;0.089;-0.52;0.265;0.018;-0.594;0.175;1.325;-0.138;-0.081;-0.183;1.225;-0.123;0.103;0.228;-0.344;1.64 0.956;0.943;0.98;0.936;0.945;0.966;0.95;0.946;0.975;0.92;0.968;0.949;0.932;0.83;0.891;0.825;0.804;0.84;0.894;0.912;0.866;0.913;0.881;0.961;0.972;0.937;0.953;0.939;0.961;0.963;0.98;0.98;0.974;0.981;0.933;0.945;0.961;0.9;0.939;0.905;0.952;0.955;0.922 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.85;23.62;23.69;28.96;24.11;27.13;29.54;29.77;38.18;31.43;38.7;43.22;31.02;28.34;28.93;28.93;35.44;35.73;45.81;37.72;51.86;25.89;21.64;25.44;30.57;25.95;31.07;25.97;31.14;31.14;31.14;24.96;28.23;27.06;26.84;29.95;33.88;33.88;30.68;24.87;24.05;24.85;27.77;25.92;27.37;25.79;29.47;27.7;26.66;27.81;29.41;28.99;36.82;29.85;33.33;33.33;32.84;35.36;31.99;33.37;35.29;34.79;25.39;25.98;25.95;23.23;26.57;24.18;30.14;24.21;32.17;25.77;33.39;30.47;31.18;31.89;31.89;36.17;29.05;38.61;30.92;40.07;23.0;19.56;24.98;25.65;23.85;24.81;27.6;23.47;28.62;28.62;21.33;26.12;26.19;22.66;22.36;26.55;27.82;31.34;26.84;26.84;31.86;31.86;33.38;33.38;25.51;22.67;26.49;22.31;26.39;23.38;28.8;31.91;28.69;30.31;31.82;31.33;30.61;27.2;31.67;31.67;34.55;38.29;34.43;36.37;37.6;25.18;21.48;21.65;21.89;20.25;25.59;22.57;30.21;25.78;24.3;30.71;30.71;30.71;27.09;27.09;27.09;20.1;20.4;23.39;20.7;24.46;29.44;38.26;34.29;38.48;24.11;24.48;29.35;29.35;35.32;35.32;46.17;46.17;22.11;20.37;18.46;20.64;20.39;19.52;19.6;20.49;21.94;22.8;23.13;26.53;24.44;24.47;24.47;23.43;23.43;23.52;23.52;24.59;27.35;27.35;27.75;27.75;18.05;17.92;18.79;22.91;25.43;20.68;21.66;21.5;30.52;30.52;24.82;31.99;38.3;36.31;33.91;35.45;37.61;34.9;38.39;45.96;42.54;45.13;45.13;45.13;41.88;41.88;41.88;44.09;49.55;43.68;40.75;55.39;61.3;55.73;63.01;50.83;55.62;57.47;54.53;56.78;50.97;48.12;58.97;58.99;59.14;61.3;57.12;59.41;51.19;58.47;54.0;57.52;59.51;53.0;55.44;55.04;56.82;57.39;56.92;62.42;51.09;53.84;52.87;58.95;56.74;58.48;53.73;46.59;45.35;40.3;37.35;38.7;57.38;52.58;57.36;47.4;42.47;41.78;35.94;40.47;34.06;39.28;37.11;58.08;47.31;48.5;49.71;46.04;50.21;45.92;47.92;48.81;47.72;47.63;42.13;43.7;43.07;43.38;36.58;58.57;57.26;52.44;52.44;43.9;43.9;41.52;40.63;39.65;36.12;42.94;48.04;61.47;59.72;56.93;49.82;48.75;51.53;51.53;57.64;57.64;73.76;73.76;71.67;71.67;68.31;68.31;68.31;39.35;37.03;40.14;37.02;47.22;44.43;44.43;35.5;30.21;26.75;29.54;32.16;35.47;30.13;34.82;42.6;36.25;38.59;38.59;42.56;36.15;36.15;36.15;41.79;41.79;41.79;25.83;23.04;20.95;23.1;31.63;28.68;22.21;31.0;27.64;37.96;34.41;34.41;34.41;26.65;26.65;26.65;19.56;24.43;28.27;24.58;23.47;22.72;20.68;29.31;28.16;28.16;27.27;27.27;24.82;24.82;25.84;21.59;29.55;26.59;24.37;31.01;25.9;29.24;29.24;29.24;21.16;22.74;24.05;22.96;23.65;24.56;29.33;26.39;24.05;31.51;28.89;38.73;25.39;27.29;28.38;28.38;35.2;31.66;28.87;37.82;46.47;21.04;19.69;18.49;23.83;21.56;23.31;29.24;27.98;34.9;25.24;23.63;25.87;25.87;27.97;27.97;17.36;18.02;24.59;20.73;23.17;22.86;20.83;21.62;27.8;27.8;27.43;20.17;23.78;20.69;20.13;25.12;24.58;31.06;28.38;24.2;28.53;30.15;30.15;29.5;37.27;37.27;37.27;34.06;34.06;34.06;20.09;21.69;20.42;20.82;22.06;23.4;23.43;23.18;24.11;26.02;26.47;28.08;28.08;28.12;28.12;28.12;27.81;27.81;27.81;20.36;20.34;19.59;19.37;21.81;23.69;22.64;24.72;24.44;24.41;26.17;26.17;28.43;27.17;27.17;27.17;29.66;29.66;29.66;20.01;20.24;22.82;20.28;20.66;23.28;24.01;24.28;24.79;24.79;27.93;28.3;31.1;34.12;33.52;29.82;46.77;33.96;37.32;35.79;35.79;56.12;32.41;37.53;34.27;31.5;34.38;36.44;37.26;48.38;41.38;38.9;45.03;41.25;41.25;43.73;43.73;44.71;44.71;58.05;58.05;49.66;49.66;49.66;27.73;26.59;30.13;34.49;34.05;39.33;28.31;33.28;31.9;40.86;47.19;47.19;47.19;33.97;33.97;33.97;42.99;41.87;42.64;50.43;48.42;58.52;88.08;42.79;51.59;50.25;58.1;58.1;70.22;70.22;51.35;51.35;51.35;29.11;29.17;31.92;24.55;29.88;32.58;27.64;29.16;24.52;31.0;24.21;27.02;26.11;27.7;34.93;35.01;35.85;35.85;33.16;29.42;29.06;32.42;31.33;33.24;29.07;28.22;29.05;27.38;25.66;33.71;34.49;43.75;36.81;44.06;31.12;34.88;33.87;30.79;30.79;40.45;40.45;41.39;41.39;52.5;52.88;52.88;37.34;37.34;21.44;20.58;19.28;20.83;20.17;18.6;22.75;24.18;25.73;24.7;24.2;24.2;22.32;27.3;27.3;27.3;29.01;29.01;29.01;19.77;19.98;21.26;25.91;24.7;32.99;30.39;36.56;23.72;23.98;29.64;29.64;29.52;31.49;34.58;35.63;39.03;55.82;62.31;71.53;82.82;35.43;37.79;46.84;46.84;66.99;66.99;74.77;74.77;85.83;85.83;99.38;99.38;99.38 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;5;15;12;7;8;13;8;10;12;7;8;9;8;13;10;10;12;9;9;10;5;9;8;8;6;13;10;7;9;9;9;7;7;10;8;9;15;12;9;9;10 12;5;4;14;11;6;7;12;7;9;11;6;7;8;7;12;9;9;11;8;8;9;4;8;7;7;5;12;9;6;8;8;8;6;6;9;7;8;14;11;8;8;9 12;5;4;14;11;6;7;12;7;9;11;6;7;8;7;12;9;9;11;8;8;9;4;8;7;7;5;12;9;6;8;8;8;6;6;9;7;8;14;11;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRB_A:TYR.32-.;6SRB_A:ALA.33-.;6SRB_A:GLY.34-.;6SRB_A:TRP.35-.;6SRB_A:PHE.36-.;6SRB_A:CYS.37-.;6SRB_A:PRO.38-.;6SRB_A:TYR.39-.;6SRB_A:VAL.40-.;6SRB_A:GLN.41-.;6SRB_A:ARG.42-.;6SRB_A:SER.43-.;6SRB_A:VAL.59-.;6SRB_A:ASN.60-.;6SRB_A:PRO.61-.;6SRB_A:TYR.62-.;6SRB_A:LYS.63-.;6SRB_A:LYS.64-.;6SRB_A:PHE.68-.;6SRB_A:LEU.69-.;6SRB_A:ASN.72-.;6SRB_A:LYS.74-.;6SRB_A:GLY.75-.;6SRB_A:LEU.76-.;6SRB_A:VAL.77-.;6SRB_A:PRO.78-.;6SRB_A:ALA.79-.;6SRB_A:TYR.88-.;6SRB_A:GLU.89-.;6SRB_A:SER.90-.;6SRB_A:LEU.91-.;6SRB_A:ILE.92-.;6SRB_A:LEU.93-.;6SRB_A:CYS.94-.;6SRB_A:SER.127-.;6SRB_A:LYS.128-.;6SRB_A:VAL.131-.;6SRB_A:MET.135-.;6SRB_A:TRP.184-.;6SRB_A:ARG.187-.;6SRB_B:LEU.121-.;6SRB_B:ASP.124-.;6SRB_B:LYS.128-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 34.0 20.0 0.0 False 28.34;27.3;23.94;22.24;20.54;22.81;24.76;24.29;34.46;25.06;23.47;27.47;28.54;29.86;35.32;37.79;42.28;50.98;53.36;45.89;34.01;34.01;32.76;27.37;27.37;29.71;29.71;30.07;28.17;35.84;35.84;45.35;50.74;50.74 28.34000015258789;27.299999237060547;23.940000534057617;22.240001678466797;20.540000915527344;22.809999465942383;24.760000228881836;24.290000915527344;34.46000289916992;25.059999465942383;23.469999313354492;27.469999313354492;28.540000915527344;29.85999870300293;35.31999969482422;37.790000915527344;42.28000259399414;50.980003356933594;53.36000061035156;45.88999938964844;34.0099983215332;34.0099983215332;32.76000213623047;27.369998931884766;27.369998931884766;29.71000099182129;29.71000099182129;30.06999969482422;28.170000076293945;35.84000015258789;35.84000015258789;45.349998474121094;50.7400016784668;50.7400016784668 28.125;27.88499927520752;27.290000915527344;27.09000015258789;27.170000076293945;28.170000076293945;27.969999313354492;28.68000030517578;30.21000099182129;28.65000057220459;29.78499984741211;32.16499900817871;31.789999961853027;29.049999237060547;28.924999237060547;34.435001373291016;36.14999771118164;37.229997634887695;39.31500053405762;37.6099967956543;28.799999237060547;29.065000534057617;27.799999237060547;29.71000099182129;27.75;27.349998474121094;27.979999542236328;28.30500030517578;30.610000610351562;30.17500114440918;29.309999465942383;33.38999938964844;36.19999885559082;36.635000228881836 False 34.0 20.0 0.0 0.3761711120605469 0.8246970176696777 1.65 0.24 0.21 1.61 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.06 2.86 7588.0 0.992715126351822 34.700158207681724 31.2450008392334 1.65 1.65 1.91 6SRB True 0.03 False True 6SRB_GSH_C 6srb 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.65 6srb__1__1.A__1.C 6srb 1 artifact 24 14 1.A A 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.A;1.B A;B 1;1 261;261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359;Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.C A 2 6srb__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.683400000000001;-3.2952000000000004;24.515800000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 24 14 1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_90_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_90_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_42_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_39_type:hydrophobic_contacts;1.A_39_type:hydrophobic_contacts;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_64_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.A;1.B A;B 1;1 261;261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359;Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.E A 3 1.A_77_67;1.A_64_54;1.A_39_29;1.A_91_81;1.A_42_32;1.A_89_79;1.A_90_80 1.A_34_24;1.A_36_26;1.A_37_27;1.A_38_28;1.A_39_29;1.A_40_30;1.A_42_32;1.A_43_33;1.A_59_49;1.A_61_51;1.A_64_54;1.A_74_64;1.A_75_65;1.A_76_66;1.A_77_67;1.A_78_68;1.A_88_78;1.A_89_79;1.A_90_80;1.A_91_81;1.A_92_82;1.A_93_83;1.A_184_174;1.B_128_117 15.0 2.2 12.0 1.34 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.43', '5.30'] ['1.43', '1.45'] ['CG1,CB1,CA1', 'C2,CA2,N2', 'CA2,CB2,SG2'] ['29', '3342', '34'] ['113.84', '111.16', '114.19'] ['2.33', '2.72', '1.12'] ['1.23', '0.01', '0.30'] ['-2.29', '-2.26', '-2.50'] ['108.50', '105.01', '111.39'] ['SG2'] ['2.41'] ['0.80'] ['0'] Pass GSH -1426157 294 6SRB__D__GSH 0.95 0.098 25.18 1.0 20.0 1.0 B 300.0 D 2.0 . True 0.093;0.125;0.088;0.075;0.066;0.088;0.076;0.079;0.059;0.064;0.072;0.098;0.066;0.086;0.075;0.094;0.063;0.125;0.168;0.077;0.075;0.119;0.075;0.133;0.115;0.087;0.096;0.096;0.091;0.086;0.058;0.091;0.097;0.113;0.114;0.085;0.126;0.11;0.101;0.083;0.067;0.134;0.125;0.089;0.074;0.081;0.072 -0.113;-0.081;-0.019;-0.324;-0.459;0.057;-0.401;-0.05;-0.701;-0.669;-0.574;-0.263;-0.829;-0.196;-0.496;-0.123;-0.62;0.984;0.592;-0.833;-0.429;0.568;-0.463;0.044;0.498;-0.27;0.052;0.051;0.036;-0.073;-1.021;-0.1;-0.008;0.422;0.437;0.126;0.573;0.418;0.109;-0.093;-0.812;0.984;0.153;0.008;-0.696;-0.355;-0.698 0.967;0.945;0.948;0.965;0.972;0.964;0.954;0.971;0.963;0.96;0.95;0.956;0.969;0.966;0.968;0.905;0.971;0.882;0.893;0.918;0.908;0.935;0.958;0.943;0.942;0.961;0.961;0.969;0.962;0.957;0.968;0.975;0.958;0.953;0.956;0.99;0.933;0.949;0.938;0.953;0.951;0.942;0.911;0.95;0.941;0.956;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.55;24.98;23.91;29.72;25.7;25.16;25.04;30.13;27.06;29.97;30.84;30.84;30.19;30.05;30.05;30.05;36.16;36.16;36.16;32.41;37.53;34.27;31.5;34.38;36.44;37.26;48.38;41.38;38.9;45.03;41.25;41.25;43.73;43.73;44.71;44.71;58.05;58.05;49.66;49.66;49.66;22.36;23.78;27.55;23.63;18.97;25.47;27.84;26.34;25.59;29.63;30.43;36.65;26.83;28.54;22.76;22.76;33.41;31.6;30.7;35.56;43.98;23.42;22.67;27.95;27.28;25.2;28.1;27.21;30.23;30.23;30.23;24.48;26.95;28.27;24.89;29.38;32.34;32.34;23.95;22.75;23.13;24.08;27.14;28.22;28.62;24.81;28.06;30.11;26.42;28.65;30.98;29.62;28.74;27.3;32.57;32.57;34.34;33.67;31.7;34.38;37.18;35.55;24.12;23.85;20.98;23.8;20.89;21.8;22.59;26.45;30.24;29.9;30.86;28.94;28.62;25.07;25.07;27.11;31.74;36.29;35.88;37.03;18.81;20.21;22.04;22.65;23.06;27.55;22.57;24.26;27.67;27.67;19.97;15.26;18.48;20.6;17.93;16.52;22.38;18.31;21.52;21.52;19.83;19.83;26.86;26.86;17.97;17.84;23.24;20.46;21.1;18.75;20.22;19.17;23.68;25.47;23.84;27.72;21.56;21.41;25.32;25.32;24.26;23.01;28.42;30.57;33.27;21.2;21.48;22.11;20.85;21.55;20.81;26.31;25.44;25.78;25.86;24.97;24.97;24.97;31.57;31.57;31.57;20.0;20.49;24.26;19.36;20.39;25.0;27.87;28.59;31.61;24.0;24.59;24.47;24.47;30.0;30.0;37.94;37.94;19.79;21.42;20.53;20.56;18.91;17.79;16.44;19.25;16.81;20.79;20.51;23.75;25.71;22.69;22.69;21.35;21.35;19.73;19.73;23.1;24.95;24.95;24.62;24.62;18.63;19.95;23.05;19.5;21.56;20.14;22.35;23.94;25.87;25.87;24.16;26.7;29.0;26.91;27.1;23.98;21.36;27.66;32.04;34.79;28.78;25.63;25.63;25.63;33.2;33.2;33.2;31.71;31.96;26.41;28.3;31.22;39.48;32.29;36.73;38.05;38.35;37.47;37.47;44.07;44.07;28.76;30.1;27.62;26.65;32.31;35.17;31.85;36.12;38.77;38.77;42.21;42.21;38.22;38.22;28.99;33.16;39.72;38.04;36.03;35.05;45.32;40.3;49.13;42.81;47.95;40.15;34.79;39.79;43.24;43.24;54.39;48.36;58.96;51.37;48.18;40.51;41.87;36.9;35.17;44.59;56.74;61.83;75.72;80.48;48.61;50.25;53.5;53.5;68.09;68.09;74.19;74.19;90.86;90.86;96.58;96.58;96.58;33.54;35.34;36.56;38.79;33.7;30.54;25.99;23.84;31.01;40.24;42.41;40.44;40.44;36.64;36.64;31.18;31.18;28.61;28.61;37.21;37.21;37.21;35.8;32.48;32.43;31.54;30.51;27.93;26.17;30.88;25.94;28.47;26.98;42.96;38.97;36.61;36.61;31.41;37.06;31.12;34.16;32.38;29.92;29.18;33.15;34.43;34.86;33.31;36.72;30.8;35.91;35.02;41.83;41.83;39.98;44.06;44.06;44.06;36.97;36.97;36.97;32.63;28.8;31.47;31.49;27.88;27.74;32.27;24.45;39.15;34.56;33.45;33.45;29.34;29.34;28.51;29.73;28.94;30.93;28.64;34.95;41.62;50.16;60.08;34.21;35.68;34.37;34.37;41.94;41.94;49.95;49.95;60.19;60.19;72.1;72.1;72.1;28.79;24.78;25.31;25.96;34.55;29.74;29.74;23.38;26.85;23.8;23.82;22.43;25.67;29.88;29.97;28.06;32.22;26.92;26.92;30.8;35.86;35.86;35.86;35.97;35.97;35.97;20.58;21.03;25.45;22.56;28.27;25.22;22.53;24.7;25.23;33.92;30.27;30.27;30.27;27.04;27.04;27.04;22.26;17.02;21.95;20.7;20.76;19.76;22.33;20.43;24.92;24.92;23.71;23.71;26.79;26.79;21.63;20.53;22.38;21.28;19.66;25.95;24.64;23.6;23.6;23.6;21.7;24.7;24.07;19.36;24.22;25.41;22.59;24.7;25.83;26.51;25.83;32.67;26.04;29.64;29.06;29.06;27.11;29.64;30.99;31.81;39.21;22.61;23.28;22.14;20.87;20.24;25.13;28.85;27.34;33.0;27.14;27.94;24.29;24.29;30.15;30.15;22.07;19.68;19.99;20.12;20.66;20.31;26.49;23.61;24.79;24.79;24.37;18.9;20.0;20.69;20.44;22.65;23.87;27.86;27.29;22.68;24.0;27.18;27.18;28.64;33.43;33.43;33.43;32.75;32.75;32.75;19.48;18.63;19.99;19.59;18.29;27.16;20.36;38.06;23.37;22.36;21.95;32.59;32.59;24.43;24.43;24.43;45.67;45.67;45.67;19.22;21.17;17.16;20.22;19.05;22.43;22.85;24.57;23.07;25.41;22.86;22.86;26.92;27.42;27.42;27.42;29.49;29.49;29.49;18.87;21.26;20.98;21.46;20.65;23.39;22.64;25.52;24.78;24.78;28.07;22.04;25.59;27.88;30.59;24.6;40.32;26.45;30.71;29.52;29.52;48.39;22.82;21.76;25.21;23.4;22.35;25.11;22.43;27.38;26.11;26.82;30.13;30.13;30.13;26.91;26.91;26.91;25.76;29.18;25.82;27.15;28.52;34.53;40.88;32.79;30.91;35.01;34.22;34.22;41.44;41.44;39.35;39.35;39.35;19.82;20.75;25.89;26.25;20.15;19.27;22.06;20.13;20.93;18.64;21.09;21.18;21.93;19.23;23.78;24.9;24.18;24.18;26.47;25.12;25.31;25.41;26.32;23.08;28.24;23.12;23.32;22.48;25.64;27.4;28.96;29.52;25.08;21.38;27.51;33.89;27.74;30.77;30.77;32.88;32.88;34.75;34.75;35.42;25.65;25.65;33.01;33.01;28.96;26.93;31.45;26.45;31.37;38.18;32.35;39.32;34.76;32.31;37.64;45.81;45.81;38.82;38.82;38.82;47.19;47.19;47.19;25.34;26.44;27.65;29.22;30.99;48.05;44.96;34.52;38.14;38.26;34.71;30.4;31.73;37.19;37.19;57.67;57.67;53.96;53.96;41.42;45.91;45.91;41.65;41.65;23.23;21.93;23.23;25.49;27.22;24.94;32.18;26.87;33.55;31.88;31.95;32.15;27.88;26.32;32.66;32.66;38.62;32.24;40.26;38.25;38.58;25.31;29.99;25.32;24.5;26.52;28.57;33.72;35.49;36.71;36.46;31.41;30.37;35.99;31.83;31.83;34.28;34.28;40.46;40.46;42.59;43.75;43.75;37.69;37.69;24.66;28.7;29.88;32.94;29.07;41.19;42.33;42.28;29.59;34.44;34.88;34.88;50.73;50.73;26.32;30.35;32.34;32.38;29.34;30.87;33.76;33.59;33.81;31.58;36.42;35.21;35.21;37.05;37.05;40.57;40.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;13;6;5;15;12;7;8;13;8;10;12;7;8;9;8;13;10;10;12;9;9;10;5;9;8;8;6;13;10;7;9;9;9;7;7;8;9;15;12;9;12;13;12;9;10 8;9;12;5;4;14;11;6;7;12;7;9;11;6;7;8;7;12;9;9;11;8;8;9;4;8;7;7;5;12;9;6;8;8;8;6;6;7;8;14;11;8;11;12;11;8;9 8;9;12;5;4;14;11;6;7;12;7;9;11;6;7;8;7;12;9;9;11;8;8;9;4;8;7;7;5;12;9;6;8;8;8;6;6;7;8;14;11;8;11;12;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SRB_A:LEU.121-.;6SRB_A:LYS.128-.;6SRB_B:TYR.32-.;6SRB_B:ALA.33-.;6SRB_B:GLY.34-.;6SRB_B:TRP.35-.;6SRB_B:PHE.36-.;6SRB_B:CYS.37-.;6SRB_B:PRO.38-.;6SRB_B:TYR.39-.;6SRB_B:VAL.40-.;6SRB_B:GLN.41-.;6SRB_B:ARG.42-.;6SRB_B:SER.43-.;6SRB_B:VAL.59-.;6SRB_B:ASN.60-.;6SRB_B:PRO.61-.;6SRB_B:TYR.62-.;6SRB_B:LYS.63-.;6SRB_B:LYS.64-.;6SRB_B:PHE.68-.;6SRB_B:LEU.69-.;6SRB_B:ASN.72-.;6SRB_B:LYS.74-.;6SRB_B:GLY.75-.;6SRB_B:LEU.76-.;6SRB_B:VAL.77-.;6SRB_B:PRO.78-.;6SRB_B:ALA.79-.;6SRB_B:TYR.88-.;6SRB_B:GLU.89-.;6SRB_B:SER.90-.;6SRB_B:LEU.91-.;6SRB_B:ILE.92-.;6SRB_B:LEU.93-.;6SRB_B:CYS.94-.;6SRB_B:SER.127-.;6SRB_B:VAL.131-.;6SRB_B:MET.135-.;6SRB_B:TRP.184-.;6SRB_B:ARG.187-.;6SRB_B:ILE.232-.;6SRB_B:ARG.235-.;6SRB_B:TYR.236-.;6SRB_B:ARG.238-.;6SRB_B:ASN.239-.;6SRB_B:GLN.242-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 34.0 20.0 0.0 False 23.58;21.11;22.14;21.31;21.21;23.15;20.7;23.41;26.62;22.08;21.43;26.33;26.03;25.12;30.24;27.1;26.78;30.28;33.92;31.16;28.3;28.3;25.33;27.78;27.78;24.84;24.84;26.49;25.71;30.14;30.14;32.52;32.13;32.13 23.579999923706055;21.110000610351562;22.14000129699707;21.309999465942383;21.21000099182129;23.149999618530273;20.700000762939453;23.40999984741211;26.6200008392334;22.079999923706055;21.43000030517578;26.329999923706055;26.030000686645508;25.1200008392334;30.240001678466797;27.100000381469727;26.780000686645508;30.280000686645508;33.92000198364258;31.15999984741211;28.299999237060547;28.299999237060547;25.329999923706055;27.780000686645508;27.780000686645508;24.84000015258789;24.84000015258789;26.489999771118164;25.71000099182129;30.14000129699707;30.14000129699707;32.52000045776367;32.12999725341797;32.12999725341797 25.130001068115234;25.130001068115234;24.700000762939453;24.290000915527344;24.15999984741211;25.31999969482422;25.31999969482422;26.469999313354492;27.040000915527344;26.790000915527344;28.299999237060547;29.740001678466797;28.369999885559082;27.670000076293945;26.85999870300293;30.270000457763672;30.540000915527344;31.170000076293945;31.839999198913574;31.780000686645508;25.71000099182129;24.84000015258789;25.31999969482422;26.18000030517578;24.94999885559082;24.920000076293945;25.44499969482422;26.030000686645508;29.145000457763672;28.700000762939453;26.934999465942383;30.82999897003174;30.27500057220459;30.600000381469727 False 34.0 20.0 0.0 0.4250767230987549 0.8246970176696777 1.65 0.24 0.21 1.61 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.06 2.86 7588.0 0.992715126351822 34.700158207681724 31.2450008392334 1.65 1.65 1.91 6SRB True 0.03 False True 6SRB_GSH_D 6srb 2019-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.65 6srb__1__1.B__1.D 6srb 1 artifact 28 16 1.B B 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.B B 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.D B 2 6srb__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 30.362800000000004;14.907149999999998;22.278100000000002 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 16 1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_242_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_242_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_242_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_90_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_90_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_39_type:hydrophobic_contacts;1.B_39_type:hydrophobic_contacts;1.B_64_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_64_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_238_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.B B 1 261 Pfam__PF13409,Pfam__PF13410,UniProt__A0A1M2V359 1.F B 3 1.B_238_227;1.B_64_53;1.B_77_66;1.B_242_231;1.B_89_78;1.B_39_28;1.B_91_80;1.B_90_79;1.B_42_31 1.B_34_23;1.B_36_25;1.B_37_26;1.B_38_27;1.B_39_28;1.B_40_29;1.B_42_31;1.B_43_32;1.B_61_50;1.B_62_51;1.B_64_53;1.B_68_57;1.B_74_63;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_88_77;1.B_89_78;1.B_90_79;1.B_91_80;1.B_93_82;1.B_127_116;1.B_184_173;1.B_235_224;1.B_238_227;1.B_239_228;1.B_242_231 15.0 2.32 12.0 1.23 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['63.61'] ['33.70'] ['0.01'] ['2.45'] ['152.69'] ['CG1,CD1', 'CD1,N2', 'C2,N3'] ['2693', '1901', '1637'] ['1.51', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.32', '5.64', '4.57'] ['1.55', '1.46', '1.43'] ['OE1,CD1,N2'] ['1899'] ['122.95'] ['1.69'] ['0.06'] ['-2.57'] ['118.61'] ['SG2'] ['2.39'] ['0.69'] ['1'] Pass GSH -1429522 15 1M9B__B__IBG 0.953 0.123 59.3 1.0 28.0 1.0 A 220.0 B 2.0 . True 0.189;0.17;0.142;0.141;0.12;0.158;0.197;0.25;0.162;0.234;0.156;0.207;0.133;0.131;0.113;0.199;0.199;0.193;0.172;0.134;0.135;0.179;0.167;0.241;0.252;0.142;0.214;0.112;0.112;0.122;0.251;0.196;0.105;0.115;0.153;0.162;0.223;0.296;0.236 0.198;-0.039;-0.696;-0.906;-0.539;-0.478;0.227;1.187;-0.159;0.37;-0.735;0.35;-0.716;-0.517;-0.872;0.104;0.462;0.259;-0.279;-0.513;-0.752;0.185;-0.081;1.071;0.933;-0.777;0.579;-0.645;-1.019;-0.609;0.582;0.305;-0.891;-1.088;-0.526;0.019;0.758;1.269;0.999 0.974;0.91;0.964;0.964;0.978;0.963;0.974;0.934;0.918;0.873;0.946;0.965;0.957;0.964;0.982;0.975;0.981;0.969;0.969;0.963;0.954;0.958;0.986;0.975;0.981;0.986;0.909;0.969;0.965;0.946;0.862;0.941;0.948;0.987;0.95;0.963;0.939;0.896;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.22;37.09;38.09;39.04;33.49;33.5;35.37;32.06;33.06;31.08;32.67;31.19;40.18;42.1;44.11;45.68;42.17;43.68;43.68;44.72;43.44;44.24;43.83;43.68;43.75;42.66;43.14;41.09;41.18;41.22;41.03;40.2;39.11;40.26;40.17;39.04;38.42;37.58;38.58;36.48;36.05;36.04;36.65;40.12;40.33;41.08;42.61;40.51;40.43;39.32;38.49;38.5;40.0;39.21;37.68;38.93;37.47;38.03;38.19;36.28;35.04;36.85;65.7;66.52;68.55;68.73;63.22;62.21;62.46;63.03;59.8;56.86;55.58;56.61;55.77;55.95;56.1;54.18;55.66;54.1;61.54;60.75;60.1;60.13;60.72;62.0;65.0;68.19;69.95;70.56;70.27;54.87;53.08;52.77;52.96;51.59;50.77;50.98;49.93;47.54;52.41;52.01;52.23;51.71;49.48;49.09;47.76;48.67;46.71;46.53;46.08;38.38;38.98;39.87;40.81;36.22;37.01;36.72;35.94;33.76;34.62;33.81;40.53;40.21;39.83;40.39;41.68;39.49;39.71;39.58;39.99;40.92;41.38;41.71;41.22;41.44;39.86;41.53;41.44;40.8;40.46;42.85;42.99;43.45;42.22;40.31;40.11;40.31;41.19;38.92;38.27;38.4;38.61;37.92;38.85;37.8;37.47;39.26;40.66;39.55;40.26;39.5;41.67;42.39;45.5;43.28;41.84;42.56;42.86;44.69;44.29;46.79;41.01;39.97;39.23;39.79;40.06;43.32;38.38;38.6;37.08;36.37;35.21;38.37;38.83;40.32;40.33;38.43;34.11;32.16;32.13;34.05;31.57;31.54;32.11;31.28;31.93;32.4;32.42;31.36;34.66;32.74;33.48;33.34;32.72;33.98;32.33;33.42;34.83;35.67;34.37;33.87;34.63;33.24;32.6;32.79;34.79;37.22;37.92;32.89;30.55;33.25;31.87;33.59;31.56;35.24;40.07;42.26;41.52;41.3;45.97;51.81;55.21;55.0;54.94;55.54;55.62;56.16;40.32;41.47;42.29;42.73;43.28;43.86;46.06;47.87;42.28;39.42;41.68;45.88;47.16;48.31;49.22;45.48;46.53;49.27;51.12;50.05;50.2;54.42;60.1;66.17;71.07;72.83;73.08;72.78;54.14;54.28;55.13;55.1;52.49;50.96;50.63;49.44;50.51;49.45;50.11;48.8;42.96;42.47;42.27;41.07;42.65;42.64;40.34;42.65;43.57;43.67;43.56;42.77;42.57;42.45;42.39;44.12;46.06;46.93;47.07;45.77;48.76;50.77;50.69;51.4;45.92;45.87;45.84;45.56;47.25;46.6;48.08;48.26;44.43;41.19;40.77;40.17;41.08;39.08;37.93;38.87;37.74;40.02;49.83;52.91;52.11;51.16;55.14;59.82;63.0;64.73;64.43;52.52;53.0;53.5;54.69;52.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;9;8;10;7;9;6;9;12;13;5;8;7;12;13;8;9;10;5;15;10;6 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;8;7;9;6;8;5;8;11;12;4;7;6;11;12;7;8;9;4;14;9;5 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;8;7;9;6;8;5;8;11;12;4;7;6;11;12;7;8;9;4;14;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1M9B_A:TYR.7-.;1M9B_A:TRP.8-.;1M9B_A:ILE.10-.;1M9B_A:LYS.11-.;1M9B_A:GLY.12-.;1M9B_A:LEU.13-.;1M9B_A:VAL.14-.;1M9B_A:GLY.38-.;1M9B_A:TRP.41-.;1M9B_A:ARG.42-.;1M9B_A:LYS.45-.;1M9B_A:PHE.46-.;1M9B_A:PHE.52-.;1M9B_A:PRO.53-.;1M9B_A:ASN.54-.;1M9B_A:LEU.55-.;1M9B_A:PRO.56-.;1M9B_A:TYR.57-.;1M9B_A:LEU.65-.;1M9B_A:THR.66-.;1M9B_A:GLN.67-.;1M9B_A:SER.68-.;1M9B_A:MET.69-.;1M9B_A:ALA.70-.;1M9B_A:ILE.71-.;1M9B_A:ARG.103-.;1M9B_A:TYR.104-.;1M9B_A:GLY.105-.;1M9B_A:VAL.106-.;1M9B_A:SER.107-.;1M9B_A:ARG.108-.;1M9B_A:TYR.111-.;1M9B_A:PRO.202-.;1M9B_A:LEU.203-.;1M9B_A:GLN.204-.;1M9B_A:GLY.205-.;1M9B_A:TRP.206-.;1M9B_A:GLN.207-.;1M9B_A:ALA.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 28.0 28.0 0.0 False 44.43;46.52;45.74;45.01;45.48;44.71;46.26;49.06;46.6;51.81;54.6;54.97;54.56;57.29;57.99;56.93;58.81;59.07;58.74;59.85;67.81;74.76;79.11;79.65;90.99;78.13;76.6;75.05 44.43000030517578;46.52000045776367;45.7400016784668;45.0099983215332;45.480003356933594;44.709999084472656;46.26000213623047;49.060001373291016;46.599998474121094;51.80999755859375;54.599998474121094;54.970001220703125;54.560001373291016;57.290000915527344;57.9900016784668;56.93000030517578;58.80999755859375;59.06999969482422;58.7400016784668;59.849998474121094;67.81000518798828;74.75999450683594;79.11000061035156;79.6500015258789;90.98999786376953;78.12999725341797;76.5999984741211;75.05000305175781 40.31999969482422;40.79999923706055;40.084999084472656;39.98000144958496;40.03000068664551;41.41000175476074;41.220001220703125;41.619998931884766;44.28000259399414;42.849998474121094;43.68000030517578;43.78999900817871;43.75;42.7549991607666;42.849998474121094;44.2400016784668;44.709999084472656;49.10499954223633;51.59000015258789;47.540000915527344;45.610002517700195;46.599998474121094;46.26000213623047;46.060001373291016;44.119998931884766;46.599998474121094;48.78000068664551;48.93000030517578 False 28.0 28.0 0.0 0.1619782447814941 0.1688723564147949 2.6 0.28 0.23 8.05 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 3.7 1874.0 1.4513206221258246 45.05906092217281 43.21500015258789 2.6 2.6 2.4 1M9B True 0.05 False False 1M9B_IBG_B 1m9b 2002-07-28 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.6 1m9b__1__1.A_2.A__1.B 1m9b 1 holo 28 13 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.B A 2 1m9b__1__1.B 1 B IBG SMALLMOLECULE cofactor 14 75.22632142857144;55.52517857142857;-6.765535714285713 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 8 28 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.C;2.C A;A 3;3 1.A_55_54;1.A_69_68;1.A_54_53;1.A_13_12;1.A_68_67;1.A_45_44;1.A_67_66;2.A_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_12_11;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_103_102;1.A_104_103;1.A_107_106;1.A_111_110;1.A_203_202;1.A_204_203;1.A_205_204;2.A_97_96;2.A_98_97;2.A_101_100;2.A_108_107;2.A_128_127 20.0 1.37 21.0 1.04 27.0 ['CS,SG2', 'CS,C1S', 'C3S,C2S', 'C2S,I2S'] ['1720', '1201', '959', '2076'] ['1.82', '1.51', '1.39', '2.10'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.39', '2.66', '2.01', '2.70'] ['1.86', '1.54', '1.43', '2.16'] ['CG1,CD1,N2', 'C1S,CS,SG2'] ['471', '687'] ['115.83', '114.22'] ['1.73', '2.62'] ['0.03', '0.00'] ['-2.29', '-2.24'] ['111.85', '108.34'] Fail IBG -1429523 16 1M9B__B__IBG 0.953 0.123 59.3 1.0 28.0 1.0 A 220.0 B 2.0 . True 0.189;0.17;0.142;0.141;0.12;0.158;0.197;0.25;0.162;0.234;0.156;0.207;0.133;0.131;0.113;0.199;0.199;0.193;0.172;0.134;0.135;0.179;0.167;0.241;0.252;0.142;0.214;0.112;0.112;0.122;0.251;0.196;0.105;0.115;0.153;0.162;0.223;0.296;0.236 0.198;-0.039;-0.696;-0.906;-0.539;-0.478;0.227;1.187;-0.159;0.37;-0.735;0.35;-0.716;-0.517;-0.872;0.104;0.462;0.259;-0.279;-0.513;-0.752;0.185;-0.081;1.071;0.933;-0.777;0.579;-0.645;-1.019;-0.609;0.582;0.305;-0.891;-1.088;-0.526;0.019;0.758;1.269;0.999 0.974;0.91;0.964;0.964;0.978;0.963;0.974;0.934;0.918;0.873;0.946;0.965;0.957;0.964;0.982;0.975;0.981;0.969;0.969;0.963;0.954;0.958;0.986;0.975;0.981;0.986;0.909;0.969;0.965;0.946;0.862;0.941;0.948;0.987;0.95;0.963;0.939;0.896;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.22;37.09;38.09;39.04;33.49;33.5;35.37;32.06;33.06;31.08;32.67;31.19;40.18;42.1;44.11;45.68;42.17;43.68;43.68;44.72;43.44;44.24;43.83;43.68;43.75;42.66;43.14;41.09;41.18;41.22;41.03;40.2;39.11;40.26;40.17;39.04;38.42;37.58;38.58;36.48;36.05;36.04;36.65;40.12;40.33;41.08;42.61;40.51;40.43;39.32;38.49;38.5;40.0;39.21;37.68;38.93;37.47;38.03;38.19;36.28;35.04;36.85;65.7;66.52;68.55;68.73;63.22;62.21;62.46;63.03;59.8;56.86;55.58;56.61;55.77;55.95;56.1;54.18;55.66;54.1;61.54;60.75;60.1;60.13;60.72;62.0;65.0;68.19;69.95;70.56;70.27;54.87;53.08;52.77;52.96;51.59;50.77;50.98;49.93;47.54;52.41;52.01;52.23;51.71;49.48;49.09;47.76;48.67;46.71;46.53;46.08;38.38;38.98;39.87;40.81;36.22;37.01;36.72;35.94;33.76;34.62;33.81;40.53;40.21;39.83;40.39;41.68;39.49;39.71;39.58;39.99;40.92;41.38;41.71;41.22;41.44;39.86;41.53;41.44;40.8;40.46;42.85;42.99;43.45;42.22;40.31;40.11;40.31;41.19;38.92;38.27;38.4;38.61;37.92;38.85;37.8;37.47;39.26;40.66;39.55;40.26;39.5;41.67;42.39;45.5;43.28;41.84;42.56;42.86;44.69;44.29;46.79;41.01;39.97;39.23;39.79;40.06;43.32;38.38;38.6;37.08;36.37;35.21;38.37;38.83;40.32;40.33;38.43;34.11;32.16;32.13;34.05;31.57;31.54;32.11;31.28;31.93;32.4;32.42;31.36;34.66;32.74;33.48;33.34;32.72;33.98;32.33;33.42;34.83;35.67;34.37;33.87;34.63;33.24;32.6;32.79;34.79;37.22;37.92;32.89;30.55;33.25;31.87;33.59;31.56;35.24;40.07;42.26;41.52;41.3;45.97;51.81;55.21;55.0;54.94;55.54;55.62;56.16;40.32;41.47;42.29;42.73;43.28;43.86;46.06;47.87;42.28;39.42;41.68;45.88;47.16;48.31;49.22;45.48;46.53;49.27;51.12;50.05;50.2;54.42;60.1;66.17;71.07;72.83;73.08;72.78;54.14;54.28;55.13;55.1;52.49;50.96;50.63;49.44;50.51;49.45;50.11;48.8;42.96;42.47;42.27;41.07;42.65;42.64;40.34;42.65;43.57;43.67;43.56;42.77;42.57;42.45;42.39;44.12;46.06;46.93;47.07;45.77;48.76;50.77;50.69;51.4;45.92;45.87;45.84;45.56;47.25;46.6;48.08;48.26;44.43;41.19;40.77;40.17;41.08;39.08;37.93;38.87;37.74;40.02;49.83;52.91;52.11;51.16;55.14;59.82;63.0;64.73;64.43;52.52;53.0;53.5;54.69;52.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;10;5;9;8;5;15;12;10;12;12;8;9;9;8;13;9;8;10;7;9;6;9;12;13;5;8;7;12;13;8;9;10;5;15;10;6 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;8;7;9;6;8;5;8;11;12;4;7;6;11;12;7;8;9;4;14;9;5 12;14;8;9;4;8;7;4;14;11;9;11;11;7;8;8;7;12;8;7;9;6;8;5;8;11;12;4;7;6;11;12;7;8;9;4;14;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1M9B_A:TYR.7-.;1M9B_A:TRP.8-.;1M9B_A:ILE.10-.;1M9B_A:LYS.11-.;1M9B_A:GLY.12-.;1M9B_A:LEU.13-.;1M9B_A:VAL.14-.;1M9B_A:GLY.38-.;1M9B_A:TRP.41-.;1M9B_A:ARG.42-.;1M9B_A:LYS.45-.;1M9B_A:PHE.46-.;1M9B_A:PHE.52-.;1M9B_A:PRO.53-.;1M9B_A:ASN.54-.;1M9B_A:LEU.55-.;1M9B_A:PRO.56-.;1M9B_A:TYR.57-.;1M9B_A:LEU.65-.;1M9B_A:THR.66-.;1M9B_A:GLN.67-.;1M9B_A:SER.68-.;1M9B_A:MET.69-.;1M9B_A:ALA.70-.;1M9B_A:ILE.71-.;1M9B_A:ARG.103-.;1M9B_A:TYR.104-.;1M9B_A:GLY.105-.;1M9B_A:VAL.106-.;1M9B_A:SER.107-.;1M9B_A:ARG.108-.;1M9B_A:TYR.111-.;1M9B_A:PRO.202-.;1M9B_A:LEU.203-.;1M9B_A:GLN.204-.;1M9B_A:GLY.205-.;1M9B_A:TRP.206-.;1M9B_A:GLN.207-.;1M9B_A:ALA.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 28.0 28.0 0.0 False 44.43;46.52;45.74;45.01;45.48;44.71;46.26;49.06;46.6;51.81;54.6;54.97;54.56;57.29;57.99;56.93;58.81;59.07;58.74;59.85;67.81;74.76;79.11;79.65;90.99;78.13;76.6;75.05 44.43000030517578;46.52000045776367;45.7400016784668;45.0099983215332;45.480003356933594;44.709999084472656;46.26000213623047;49.060001373291016;46.599998474121094;51.80999755859375;54.599998474121094;54.970001220703125;54.560001373291016;57.290000915527344;57.9900016784668;56.93000030517578;58.80999755859375;59.06999969482422;58.7400016784668;59.849998474121094;67.81000518798828;74.75999450683594;79.11000061035156;79.6500015258789;90.98999786376953;78.12999725341797;76.5999984741211;75.05000305175781 40.31999969482422;40.79999923706055;40.084999084472656;39.98000144958496;40.03000068664551;41.41000175476074;41.220001220703125;41.619998931884766;44.28000259399414;42.849998474121094;43.68000030517578;43.78999900817871;43.75;42.7549991607666;42.849998474121094;44.2400016784668;44.709999084472656;49.10499954223633;51.59000015258789;47.540000915527344;45.610002517700195;46.599998474121094;46.26000213623047;46.060001373291016;44.119998931884766;46.599998474121094;48.78000068664551;48.93000030517578 False 28.0 28.0 0.0 0.1619782447814941 0.1688723564147949 2.6 0.28 0.23 8.05 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.82 3.7 1874.0 1.4513206221258246 45.05906092217281 43.21500015258789 2.6 2.6 2.4 1M9B True 0.05 False False 1M9B_IBG_B 1m9b 2002-07-28 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 2.6 1m9b__1__1.A_2.A__2.B 1m9b 1 holo 28 13 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 2.B A 2 1m9b__1__2.B 2 B IBG SMALLMOLECULE cofactor 14 89.15110714285716;63.56460714285714;6.765535714285713 O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1I 523.0274044240006 0.4021000000000006 5.0 8.0 1.0 28.0 False False False False 8 28 13 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_13_type:hydrophobic_contacts;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.A;2.A A;A 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515 1.C;2.C A;A 3;3 2.A_69_68;2.A_68_67;2.A_55_54;2.A_45_44;2.A_54_53;2.A_67_66;2.A_13_12;1.A_101_100 1.A_97_96;1.A_98_97;1.A_101_100;1.A_108_107;1.A_128_127;2.A_7_6;2.A_8_7;2.A_10_9;2.A_12_11;2.A_13_12;2.A_41_40;2.A_42_41;2.A_45_44;2.A_53_52;2.A_54_53;2.A_55_54;2.A_56_55;2.A_66_65;2.A_67_66;2.A_68_67;2.A_69_68;2.A_103_102;2.A_104_103;2.A_107_106;2.A_111_110;2.A_203_202;2.A_204_203;2.A_205_204 20.0 1.37 21.0 1.04 27.0 ['CS,SG2', 'CS,C1S', 'C3S,C2S', 'C2S,I2S'] ['1720', '1201', '959', '2076'] ['1.82', '1.51', '1.39', '2.10'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.39', '2.66', '2.01', '2.70'] ['1.86', '1.54', '1.43', '2.16'] ['CG1,CD1,N2', 'C1S,CS,SG2'] ['471', '687'] ['115.83', '114.22'] ['1.73', '2.62'] ['0.03', '0.00'] ['-2.29', '-2.24'] ['111.85', '108.34'] Fail IBG -1451531 227 3I6A__I__GSH 0.95 0.081 42.0 1.0 20.0 1.0 A 5101.0 I 2.0 . True 0.079;0.137;0.09;0.098;0.073;0.076;0.082;0.073;0.086;0.067;0.081;0.074;0.071;0.07;0.073;0.088;0.084;0.057;0.077;0.093;0.084;0.084;0.087;0.098;0.13;0.138;0.18;0.161;0.208;0.184;0.319;0.077;0.079;0.072;0.078;0.073;0.077;0.106;0.082;0.072;0.101;0.088 -0.548;0.74;-0.644;-0.073;-0.907;-0.648;-0.685;-0.877;-0.706;-1.011;-0.559;-0.846;-0.893;-0.849;-0.605;-0.41;-0.631;-1.138;-0.8;-0.245;-0.737;-0.367;-0.571;-0.612;0.411;0.58;1.738;1.333;2.218;1.644;4.963;-0.845;-0.88;-0.537;-0.489;-0.732;-0.787;-0.584;-0.768;-0.709;-0.145;-0.381 0.971;0.946;0.96;0.982;0.974;0.982;0.967;0.954;0.913;0.968;0.968;0.948;0.973;0.967;0.987;0.969;0.97;0.986;0.974;0.97;0.967;0.993;0.975;0.936;0.947;0.942;0.883;0.769;0.869;0.852;0.62;0.975;0.973;0.983;0.975;0.978;0.968;0.95;0.952;0.986;0.926;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.33;32.9;31.4;31.21;30.15;31.1;31.22;30.65;31.88;30.82;32.69;34.89;34.51;34.99;35.03;31.47;33.88;41.07;47.13;44.79;44.97;46.49;46.94;31.64;33.15;32.55;29.76;36.69;34.02;33.9;33.55;32.01;32.19;35.9;32.86;34.08;34.64;31.47;32.89;33.93;33.58;34.19;32.67;35.41;37.61;34.93;38.7;37.21;40.23;30.97;30.45;29.04;28.63;30.85;32.01;31.03;26.43;37.91;37.75;37.82;37.63;36.12;35.83;32.5;34.88;33.59;35.1;35.75;37.5;33.44;36.31;34.51;35.17;32.47;33.92;35.88;33.32;35.34;35.59;36.18;39.93;39.41;40.98;39.18;31.8;30.79;31.33;28.2;30.35;30.44;26.4;27.45;31.02;30.97;32.46;31.94;29.91;31.39;32.34;26.81;33.12;29.25;33.9;32.94;33.48;32.81;31.24;33.58;35.67;38.19;37.21;34.57;31.23;32.79;32.12;30.13;33.98;38.43;36.71;35.32;34.82;31.59;31.92;31.05;32.71;31.93;31.25;29.42;32.31;31.34;31.28;30.27;33.85;33.27;33.24;31.46;31.72;32.4;30.74;31.81;34.89;34.32;32.51;33.68;33.2;32.24;30.88;34.86;36.95;32.44;37.32;31.27;30.95;30.38;28.59;30.95;30.04;32.12;29.04;29.62;30.98;29.82;29.7;29.41;30.49;32.25;26.88;31.2;32.91;33.77;30.21;34.44;37.15;34.42;33.37;33.1;33.07;30.92;32.91;34.33;36.1;34.87;41.12;37.9;37.85;32.53;31.73;32.33;32.17;31.33;30.35;29.37;29.31;30.09;31.12;29.77;28.33;26.5;39.47;40.95;41.48;38.91;41.33;44.29;44.15;45.48;45.2;42.67;45.36;46.75;46.01;46.1;45.52;47.33;46.27;47.76;48.81;47.37;45.47;50.3;53.95;60.51;60.29;51.63;54.18;54.82;56.26;54.57;55.72;56.05;55.49;56.1;54.49;56.03;48.7;47.92;47.05;47.63;49.23;51.72;52.9;52.38;54.59;52.6;54.17;50.16;50.38;51.17;52.83;50.75;51.17;50.23;52.06;57.39;56.87;57.33;57.02;56.29;54.84;55.23;53.5;58.74;57.81;58.49;59.24;56.54;56.06;54.03;55.45;53.77;55.25;53.1;32.94;32.46;32.8;33.37;33.41;33.02;37.63;34.63;37.06;39.39;38.54;30.13;30.84;31.57;32.96;32.67;33.55;37.49;42.52;39.73;31.78;32.29;33.81;32.85;33.73;34.43;34.3;37.08;32.28;34.69;36.0;35.69;34.94;36.47;37.97;35.13;33.34;36.1;37.74;38.86;36.19;37.61;39.66;35.78;36.38;35.01;35.0;34.85;33.12;35.76;36.78;42.64;43.6;46.5;33.47;33.85;34.36;34.88;35.18;34.39;31.93;31.76;33.21;33.23;29.95;33.36;33.14;33.37;32.21;32.64;31.39;33.33;33.01;30.35;35.01;31.78;32.88;38.21;39.28;40.15;38.28;40.87;41.06;39.14;38.02;37.71;40.23;37.73;34.56;35.13;35.31;36.99;34.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;9;12;12;10;5;6;9;9;10;12;13;7;11 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11;11;9;4;5;8;8;9;11;12;6;10 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11;11;9;4;5;8;8;9;11;12;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_A:TYR.9-.;3I6A_A:PHE.10-.;3I6A_A:ARG.13-.;3I6A_A:GLY.14-.;3I6A_A:ARG.15-.;3I6A_A:MET.16-.;3I6A_A:ILE.35-.;3I6A_A:LEU.41-.;3I6A_A:ARG.45-.;3I6A_A:LEU.50-.;3I6A_A:PHE.52-.;3I6A_A:GLN.53-.;3I6A_A:GLN.54-.;3I6A_A:VAL.55-.;3I6A_A:PRO.56-.;3I6A_A:MET.57-.;3I6A_A:LEU.65-.;3I6A_A:VAL.66-.;3I6A_A:GLN.67-.;3I6A_A:THR.68-.;3I6A_A:ARG.69-.;3I6A_A:ALA.70-.;3I6A_A:ILE.71-.;3I6A_A:GLU.104-.;3I6A_A:ILE.107-.;3I6A_A:MET.108-.;3I6A_A:PHE.111-.;3I6A_A:TYR.212-.;3I6A_A:VAL.216-.;3I6A_A:ILE.219-.;3I6A_A:PHE.220-.;3I6A_B:ARG.69-.;3I6A_B:GLU.97-.;3I6A_B:GLY.98-.;3I6A_B:ALA.100-.;3I6A_B:ASP.101-.;3I6A_B:LEU.102-.;3I6A_B:LYS.127-.;3I6A_B:ARG.131-.;3I6A_B:TYR.132-.;3I6A_C:SER.142-.;3I6A_C:HIS.143-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 32.71;38.22;38.81;39.88;39.11;35.74;32.1;37.18;39.81;39.4;43.57;46.32;48.47;45.92;50.05;45.55;46.15;43.62;45.8;51.62 32.709999084472656;38.220001220703125;38.80999755859375;39.880001068115234;39.1099967956543;35.7400016784668;32.099998474121094;37.18000030517578;39.80999755859375;39.400001525878906;43.56999969482422;46.31999969482422;48.470001220703125;45.92000198364258;50.04999923706055;45.54999923706055;46.14999771118164;43.619998931884766;45.79999923706055;51.619998931884766 34.32999801635742;33.369998931884766;33.34000015258789;33.849998474121094;32.77000045776367;34.189998626708984;33.46000099182129;33.94500160217285;35.7400016784668;34.66499900817871;35.364999771118164;35.57500076293945;34.88999938964844;35.57500076293945;36.22500038146973;38.220001220703125;38.189998626708984;36.709999084472656;36.22500038146973;37.864999771118164 False 20.0 20.0 0.0 0.863433837890625 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_I 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__1__1.A_1.B__1.I 3i6a 1 artifact 20 16 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.I A 2 3i6a__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -26.837799999999998;-4.1683;52.48365 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 16 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.R;1.Q B;A 3;3 1.A_45_43;1.A_15_13;1.A_55_53;1.A_67_65;1.A_69_67;1.A_68_66;1.A_54_52;1.B_131_129;1.B_127_125 1.A_9_7;1.A_10_8;1.A_15_13;1.A_41_39;1.A_45_43;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_71_69;1.A_220_218;1.B_97_95;1.B_101_99;1.B_127_125;1.B_131_129 15.0 0.78 18.0 1.3 23.0 ['O12,C1,CA1', 'CA2,N2,CD1', 'CA2,CB2,SG2'] ['639', '746', '34'] ['113.38', '121.65', '114.19'] ['3.41', '2.57', '1.12'] ['0.08', '0.02', '0.68'] ['2.62', '2.21', '-2.00'] ['122.30', '127.33', '111.94'] ['HA32', 'CA3'] ['2.43', '3.02'] ['0.54', '0.42'] ['36', '84'] Pass GSH -1451532 228 3I6A__J__GSH 0.954 0.079 41.84 1.0 20.0 1.0 B 5102.0 J 2.0 . True 0.084;0.053;0.068;0.105;0.082;0.133;0.075;0.074;0.084;0.096;0.081;0.079;0.073;0.092;0.088;0.089;0.078;0.065;0.122;0.076;0.066;0.084;0.08;0.109;0.079;0.089;0.086;0.077;0.057;0.075;0.095;0.118;0.132;0.098;0.116;0.092;0.1 -0.737;-1.247;-0.609;0.061;-0.589;-0.191;-0.876;-0.663;-0.433;-0.211;-0.377;-0.814;-0.707;-0.457;-0.541;-0.659;-0.765;-0.93;-0.101;-0.815;-0.938;-0.399;-0.568;-0.072;-0.649;-0.613;-0.382;-0.845;-0.916;-0.845;-0.654;0.137;0.461;-0.165;0.3;-0.36;-0.118 0.967;0.984;0.979;0.965;0.983;0.926;0.974;0.971;0.944;0.948;0.982;0.976;0.989;0.961;0.972;0.946;0.986;0.969;0.905;0.97;0.964;0.964;0.979;0.958;0.974;0.982;0.955;0.975;0.973;0.979;0.936;0.938;0.911;0.904;0.933;0.969;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.37;33.1;33.07;30.92;32.91;34.33;36.1;34.87;41.12;37.9;37.85;30.35;31.55;31.3;32.3;32.22;33.38;37.21;38.25;38.61;29.73;30.36;31.62;30.13;34.97;36.52;35.96;34.55;33.45;35.69;36.35;33.28;34.07;35.62;37.52;34.33;33.59;37.11;37.18;35.2;33.5;36.75;38.36;42.15;44.53;44.8;35.68;35.65;34.86;33.98;35.39;35.69;32.8;32.01;34.98;33.11;33.87;33.43;32.38;32.73;33.17;33.65;32.59;32.39;34.6;30.2;33.21;32.24;36.24;32.82;32.05;33.28;31.89;31.58;32.01;31.52;29.7;32.45;29.98;30.73;32.04;32.81;35.39;35.76;35.75;36.26;39.14;40.61;40.41;40.89;43.61;41.09;31.64;31.56;32.13;29.71;32.29;33.94;33.79;32.39;35.86;36.34;37.05;35.87;38.97;36.4;36.47;32.04;31.98;31.53;31.16;31.56;31.76;30.82;29.8;37.81;36.66;37.3;38.22;36.04;36.82;35.55;35.8;33.24;33.27;33.09;30.63;33.38;36.01;33.42;34.3;31.52;32.82;32.78;30.0;33.93;37.59;37.9;39.2;40.88;40.76;40.64;31.09;30.68;30.42;29.23;28.31;31.31;30.05;27.78;32.52;31.83;32.54;31.65;28.77;29.91;30.6;29.47;31.41;32.68;31.44;32.65;32.25;32.38;31.32;33.66;36.3;39.52;39.44;39.7;32.52;32.33;31.31;31.46;32.49;33.71;35.06;34.8;32.9;31.92;32.17;33.55;34.59;32.53;27.54;29.69;32.89;33.59;32.78;32.8;34.12;32.65;32.47;30.8;33.19;30.96;31.58;31.11;34.86;33.55;34.63;35.16;33.06;31.47;29.69;33.25;34.73;33.18;32.91;33.0;31.28;31.83;30.72;30.6;31.74;30.85;29.75;31.17;30.23;29.99;29.05;31.26;33.83;32.88;31.96;31.6;31.36;33.09;29.64;34.55;35.51;32.42;32.94;32.46;32.8;33.37;33.41;33.02;37.63;34.63;37.06;39.39;38.54;32.35;31.43;32.29;31.4;27.86;29.22;30.27;28.06;29.99;30.36;30.94;30.85;27.32;40.45;40.77;42.01;41.04;42.62;45.13;43.79;41.56;43.38;41.65;44.43;45.42;44.23;44.35;45.22;46.7;47.73;46.25;48.99;47.95;45.85;50.85;54.5;60.19;58.69;53.6;55.17;56.94;57.45;54.44;54.84;54.47;54.73;54.12;54.13;55.11;47.71;45.58;45.34;44.51;45.92;42.65;41.19;44.1;45.88;43.43;44.62;48.61;48.71;49.88;50.68;48.21;49.81;48.15;48.73;55.07;55.45;54.9;56.35;55.31;53.39;51.48;51.44;50.02;52.24;49.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;10;12;13;13;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;12 11;9;4;5;8;9;11;12;12;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 11;9;4;5;8;9;11;12;12;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_A:ARG.69-.;3I6A_A:GLU.97-.;3I6A_A:GLY.98-.;3I6A_A:ALA.100-.;3I6A_A:ASP.101-.;3I6A_A:LYS.127-.;3I6A_A:ARG.131-.;3I6A_A:TYR.132-.;3I6A_B:TYR.9-.;3I6A_B:PHE.10-.;3I6A_B:GLY.14-.;3I6A_B:ARG.15-.;3I6A_B:MET.16-.;3I6A_B:ILE.35-.;3I6A_B:LEU.41-.;3I6A_B:ARG.45-.;3I6A_B:LEU.50-.;3I6A_B:PHE.52-.;3I6A_B:GLN.53-.;3I6A_B:GLN.54-.;3I6A_B:VAL.55-.;3I6A_B:PRO.56-.;3I6A_B:MET.57-.;3I6A_B:LEU.65-.;3I6A_B:VAL.66-.;3I6A_B:GLN.67-.;3I6A_B:THR.68-.;3I6A_B:ARG.69-.;3I6A_B:ALA.70-.;3I6A_B:ILE.71-.;3I6A_B:GLU.104-.;3I6A_B:ILE.107-.;3I6A_B:MET.108-.;3I6A_B:PHE.111-.;3I6A_B:TYR.212-.;3I6A_B:VAL.216-.;3I6A_B:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 31.55;38.3;40.35;34.55;38.29;37.39;38.26;41.06;39.01;38.45;42.48;47.44;51.8;44.36;49.23;45.1;46.01;44.16;46.5;42.55 31.549999237060547;38.29999923706055;40.349998474121094;34.54999923706055;38.290000915527344;37.38999938964844;38.26000213623047;41.060001373291016;39.0099983215332;38.45000076293945;42.480003356933594;47.44000244140625;51.79999923706055;44.36000061035156;49.22999954223633;45.099998474121094;46.0099983215332;44.15999984741211;46.5;42.54999923706055 34.06999969482422;33.54999923706055;33.34000015258789;32.79999923706055;33.59000015258789;34.32999801635742;33.59000015258789;34.54999923706055;35.77499961853027;34.69499969482422;35.86000061035156;35.020002365112305;34.29999923706055;36.34000015258789;36.435001373291016;36.760000228881836;37.64500045776367;37.18000030517578;37.59000015258789;35.689998626708984 False 20.0 20.0 0.0 0.8013031482696533 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_J 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__1__1.A_1.B__1.J 3i6a 1 artifact 20 14 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.J B 2 3i6a__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -28.242;3.9467499999999993;32.89790000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 14 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.R B 3 1.B_45_43;1.B_69_67;1.B_15_13;1.B_54_52;1.B_67_65;1.B_68_66;1.B_55_53;1.A_131_129;1.A_127_125;1.A_101_99 1.A_97_95;1.A_101_99;1.A_127_125;1.A_131_129;1.B_9_7;1.B_10_8;1.B_15_13;1.B_41_39;1.B_45_43;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_56_54;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_71_69;1.B_220_218 15.0 0.92 18.0 1.31 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['-2.11'] ['1.50'] ['CB2,CA2,C2', 'O32,C3,CA3'] ['85', '303'] ['109.76', '112.74'] ['2.06', '3.47'] ['3.05', '0.20'] ['-3.86', '2.12'] ['101.81', '120.12'] Pass GSH -1451533 229 3I6A__K__GSH 0.952 0.086 41.86 1.0 20.0 1.0 C 5103.0 K 2.0 . True 0.067;0.085;0.073;0.088;0.083;0.091;0.113;0.089;0.092;0.102;0.063;0.07;0.083;0.07;0.078;0.06;0.097;0.086;0.055;0.069;0.061;0.069;0.08;0.102;0.075;0.088;0.12;0.113;0.206;0.259;0.071;0.082;0.069;0.098;0.065;0.069;0.104;0.087;0.083 -0.823;-0.721;-0.52;-0.675;-0.509;-0.479;0.018;-0.477;-0.613;-0.228;-0.977;-0.908;-0.707;-0.849;-0.511;-0.964;-0.34;-0.493;-1.141;-0.714;-1.093;-0.672;-0.731;-0.555;-0.845;-0.41;0.346;0.107;2.146;3.571;-0.938;-0.838;-0.591;-0.081;-0.86;-0.966;-0.613;-0.69;-0.456 0.977;0.955;0.985;0.955;0.98;0.969;0.97;0.958;0.959;0.926;0.978;0.975;0.952;0.969;0.959;0.992;0.965;0.972;0.979;0.97;0.974;0.984;0.987;0.898;0.972;0.95;0.92;0.953;0.882;0.769;0.959;0.969;0.975;0.975;0.972;0.976;0.954;0.961;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6818181818181818;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.98;31.71;31.57;30.65;30.38;32.24;31.47;28.58;31.73;31.4;31.89;32.97;34.07;33.56;32.94;31.84;34.44;33.02;36.84;30.6;34.94;31.13;34.97;33.44;33.8;34.13;33.04;34.76;33.87;32.69;34.58;35.02;36.95;37.15;38.2;39.76;37.02;41.97;32.32;32.29;31.31;29.26;31.77;34.07;31.46;29.99;36.88;37.32;39.18;38.45;36.63;38.84;33.87;33.1;30.9;32.13;31.72;33.49;34.24;32.86;35.54;35.63;31.78;34.0;33.28;33.13;34.83;39.63;43.75;40.16;32.62;33.13;33.73;32.57;33.31;32.9;36.7;36.28;38.17;38.52;38.3;32.58;30.95;31.66;29.19;32.38;31.4;28.81;29.8;27.18;29.75;30.26;30.61;29.96;30.39;29.6;28.45;29.43;30.29;32.86;29.4;31.77;31.6;29.03;32.1;35.69;39.47;35.52;34.8;31.42;32.26;32.19;30.24;33.51;35.12;36.54;34.38;32.48;31.4;31.85;33.19;31.6;33.73;30.51;32.02;33.3;32.49;31.94;31.21;31.68;34.51;35.04;32.83;31.83;32.45;30.15;31.42;33.17;34.16;33.64;33.54;33.45;31.46;31.59;35.55;36.64;33.48;33.83;31.12;31.96;32.6;32.63;33.33;32.22;30.34;31.57;30.63;31.1;29.97;30.33;30.34;31.62;30.12;28.99;28.24;32.0;33.28;33.96;35.13;38.08;35.83;32.23;32.34;32.8;33.3;33.09;34.03;35.9;35.73;39.69;38.95;41.08;31.32;30.52;31.92;33.38;28.84;32.04;29.77;27.91;28.47;30.56;30.64;31.71;26.16;40.95;40.21;42.55;40.75;42.41;43.29;43.09;46.81;47.25;42.54;45.01;45.85;44.31;45.71;46.4;43.92;46.43;48.1;50.2;48.77;48.47;51.38;54.43;59.82;60.05;54.81;55.45;56.72;57.5;55.55;55.61;54.75;56.2;54.46;55.41;55.78;50.42;51.13;52.72;51.77;51.04;51.5;50.02;56.64;55.64;56.21;54.81;55.4;54.71;56.13;54.8;57.61;57.67;57.83;58.09;56.44;54.5;53.89;53.61;52.87;53.08;53.04;30.6;31.74;34.23;37.05;32.52;34.48;37.02;36.43;39.0;39.13;39.83;30.94;31.03;31.67;29.27;32.79;31.94;36.74;42.02;39.73;31.1;32.5;31.34;30.11;36.26;36.87;37.27;37.1;36.01;37.66;37.74;36.17;34.25;37.62;37.2;37.54;33.67;36.31;37.22;38.95;37.26;37.59;39.23;35.08;37.58;32.82;35.97;35.58;34.22;37.96;37.1;41.22;44.5;43.03;32.62;33.52;32.62;30.58;32.41;34.68;33.93;31.3;34.87;30.61;31.97;31.91;31.77;32.67;32.33;32.45;31.11;32.23;32.68;31.96;32.97;34.24;32.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;8;9;12;12;10;5;6;9;9;10;12;13 12;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;7;8;11;11;9;4;5;8;8;9;11;12 12;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;7;8;11;11;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_C:TYR.9-.;3I6A_C:ARG.13-.;3I6A_C:GLY.14-.;3I6A_C:ARG.15-.;3I6A_C:MET.16-.;3I6A_C:ILE.35-.;3I6A_C:LEU.41-.;3I6A_C:ASP.42-.;3I6A_C:ARG.45-.;3I6A_C:LEU.50-.;3I6A_C:PHE.52-.;3I6A_C:GLN.53-.;3I6A_C:GLN.54-.;3I6A_C:VAL.55-.;3I6A_C:PRO.56-.;3I6A_C:MET.57-.;3I6A_C:LEU.65-.;3I6A_C:VAL.66-.;3I6A_C:GLN.67-.;3I6A_C:THR.68-.;3I6A_C:ARG.69-.;3I6A_C:ALA.70-.;3I6A_C:ILE.71-.;3I6A_C:GLU.104-.;3I6A_C:ILE.107-.;3I6A_C:MET.108-.;3I6A_C:PHE.111-.;3I6A_C:VAL.216-.;3I6A_C:ILE.219-.;3I6A_C:PHE.220-.;3I6A_D:ARG.69-.;3I6A_D:GLU.97-.;3I6A_D:GLY.98-.;3I6A_D:ALA.100-.;3I6A_D:ASP.101-.;3I6A_D:LEU.102-.;3I6A_D:LYS.127-.;3I6A_D:ARG.131-.;3I6A_D:TYR.132-. 7.0 0.0 2.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 33.71;37.98;40.04;40.8;37.3;40.03;38.91;39.35;43.11;37.15;40.92;41.78;41.14;42.65;50.41;45.46;47.31;47.47;44.38;47.23 33.709999084472656;37.980003356933594;40.040000915527344;40.79999923706055;37.29999923706055;40.029998779296875;38.90999984741211;39.349998474121094;43.1099967956543;37.14999771118164;40.92000198364258;41.78000259399414;41.13999938964844;42.64999771118164;50.40999984741211;45.46000289916992;47.30999755859375;47.470001220703125;44.380001068115234;47.22999954223633 35.69999885559082;33.709999084472656;33.32999801635742;33.96000289916992;32.795000076293945;35.040000915527344;33.72999954223633;34.81500053405762;37.25;34.76000213623047;35.040000915527344;35.079999923706055;34.2400016784668;35.040000915527344;35.03000068664551;37.14999771118164;36.41000175476074;36.6200008392334;36.540000915527344;37.099998474121094 False 20.0 20.0 0.0 0.8553588390350342 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_K 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__2__1.C_1.D__1.K 3i6a 2 artifact 19 15 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.K C 2 3i6a__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -51.05325;-5.0782;94.99770000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.S;1.T C;D 3;3 1.C_45_43;1.C_15_13;1.C_55_53;1.C_67_65;1.C_69_67;1.C_68_66;1.C_54_52;1.D_131_129;1.D_127_125 1.C_9_7;1.C_10_8;1.C_15_13;1.C_41_39;1.C_45_43;1.C_52_50;1.C_53_51;1.C_54_52;1.C_55_53;1.C_56_54;1.C_66_64;1.C_67_65;1.C_68_66;1.C_69_67;1.C_220_218;1.D_97_95;1.D_101_99;1.D_127_125;1.D_131_129 15.0 0.84 18.0 1.34 23.0 ['O12,C1,CA1', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['639', '85', '34'] ['113.38', '109.76', '114.19'] ['3.41', '2.06', '1.12'] ['0.02', '0.50', '0.30'] ['2.79', '-2.62', '-2.49'] ['122.89', '104.36', '111.39'] Pass GSH -1451534 230 3I6A__L__GSH 0.962 0.078 43.75 1.0 20.0 1.0 D 5104.0 L 2.0 . True 0.061;0.091;0.062;0.084;0.06;0.083;0.16;0.082;0.08;0.064;0.126;0.084;0.069;0.072;0.07;0.092;0.086;0.094;0.072;0.083;0.115;0.077;0.077;0.056;0.072;0.103;0.098;0.07;0.082;0.071;0.067;0.086;0.091;0.096;0.129;0.103;0.099;0.117;0.107;0.139 -1.093;-0.71;-0.716;-0.367;-0.939;-0.653;0.202;-0.768;-0.525;-0.892;0.485;-0.737;-0.591;-0.923;-0.766;-0.457;-0.586;-0.582;-0.899;-0.513;-0.21;-0.8;-0.693;-0.923;-0.727;-0.206;-0.227;-0.908;-0.46;-0.938;-0.713;-0.594;-0.71;-0.365;0.402;-0.049;-0.089;0.196;-0.114;0.787 0.974;0.974;0.984;0.968;0.971;0.987;0.905;0.939;0.95;0.955;0.911;0.947;0.99;0.966;0.984;0.976;0.975;0.938;0.969;0.959;0.907;0.972;0.948;0.973;0.99;0.982;0.966;0.966;0.957;0.959;0.981;0.975;0.95;0.954;0.877;0.918;0.934;0.948;0.937;0.861 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.23;32.34;32.8;33.3;33.09;34.03;35.9;35.73;39.69;38.95;41.08;30.1;30.97;30.0;27.33;30.92;32.0;35.33;39.18;36.06;30.75;31.88;32.47;31.68;36.88;36.28;35.2;35.15;33.93;35.05;35.67;35.83;36.21;36.51;38.58;41.24;32.68;35.89;36.04;37.19;35.14;36.44;37.08;38.73;35.77;36.02;36.81;36.39;34.76;37.16;39.36;42.72;46.09;45.25;33.2;33.62;33.36;31.85;34.38;33.46;33.14;32.23;33.73;32.42;32.64;32.23;32.32;31.77;33.06;31.3;32.54;32.68;33.76;32.86;34.98;33.17;33.67;30.37;33.59;33.99;34.74;32.11;32.9;31.67;31.38;32.25;30.08;33.18;30.53;34.25;34.69;35.28;34.46;35.14;37.92;37.05;37.85;39.05;40.22;34.45;34.12;34.33;34.73;33.3;34.63;36.85;36.24;36.72;36.08;33.68;35.9;33.2;34.76;33.41;31.96;34.74;34.22;34.71;33.6;33.79;33.83;36.27;38.7;39.17;36.85;39.94;33.25;32.65;31.67;30.45;33.14;32.41;33.83;29.21;38.18;37.6;39.43;39.36;37.14;36.73;34.52;36.72;35.42;35.2;35.61;34.81;36.35;36.86;35.86;38.1;34.27;34.48;34.83;33.91;35.54;38.41;40.44;39.13;39.81;39.21;37.98;30.67;31.3;31.34;27.99;29.91;31.85;32.7;27.79;32.18;32.25;32.85;32.37;30.03;30.76;31.95;27.15;31.03;29.85;32.75;34.42;33.92;33.24;35.54;33.93;35.25;38.79;38.7;33.78;33.22;33.04;32.71;30.98;34.09;36.61;36.42;35.88;36.53;31.6;32.72;34.25;33.9;33.58;30.91;31.05;34.09;32.51;32.52;30.91;32.4;34.75;34.44;33.66;32.48;32.29;31.33;33.44;34.39;34.67;33.24;34.76;33.12;30.97;31.24;34.4;33.43;35.13;35.44;33.42;32.03;32.64;31.82;32.97;30.91;30.35;31.06;31.87;32.68;32.32;32.02;31.15;31.98;33.3;34.11;31.43;31.52;31.5;31.41;34.24;33.28;31.83;30.6;31.74;34.23;37.05;32.52;34.48;37.02;36.43;39.0;39.13;39.83;33.5;33.63;32.21;33.07;30.31;33.41;30.46;31.52;31.2;31.03;29.88;28.04;26.93;41.62;41.63;42.35;40.15;42.19;45.24;44.39;48.76;44.8;42.81;44.99;46.08;43.83;45.4;46.55;45.89;46.49;48.67;50.05;49.23;48.89;51.24;54.81;61.48;59.53;54.32;55.76;56.8;56.62;55.74;55.85;54.76;55.66;54.08;54.88;55.25;47.98;46.37;46.68;46.28;46.42;46.05;42.28;46.03;46.72;47.06;47.35;45.03;49.97;50.76;52.2;50.98;49.96;47.06;51.57;56.71;56.39;56.86;56.83;56.18;55.4;55.97;52.79;57.7;57.25;57.21;57.05;56.85;55.38;53.16;53.34;53.45;53.59;52.44 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;9;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_C:ARG.69-.;3I6A_C:GLU.97-.;3I6A_C:GLY.98-.;3I6A_C:ALA.100-.;3I6A_C:ASP.101-.;3I6A_C:LEU.102-.;3I6A_C:LYS.127-.;3I6A_C:ARG.131-.;3I6A_C:TYR.132-.;3I6A_D:TYR.9-.;3I6A_D:PHE.10-.;3I6A_D:ARG.13-.;3I6A_D:GLY.14-.;3I6A_D:ARG.15-.;3I6A_D:MET.16-.;3I6A_D:ILE.35-.;3I6A_D:LEU.41-.;3I6A_D:ARG.45-.;3I6A_D:LEU.50-.;3I6A_D:PHE.52-.;3I6A_D:GLN.53-.;3I6A_D:GLN.54-.;3I6A_D:VAL.55-.;3I6A_D:PRO.56-.;3I6A_D:MET.57-.;3I6A_D:LEU.65-.;3I6A_D:VAL.66-.;3I6A_D:GLN.67-.;3I6A_D:THR.68-.;3I6A_D:ARG.69-.;3I6A_D:ALA.70-.;3I6A_D:ILE.71-.;3I6A_D:GLU.104-.;3I6A_D:ILE.107-.;3I6A_D:MET.108-.;3I6A_D:PHE.111-.;3I6A_D:TYR.212-.;3I6A_D:VAL.216-.;3I6A_D:ILE.219-.;3I6A_D:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 35.27;39.0;38.87;39.1;39.51;40.39;39.61;41.8;41.26;41.19;42.39;44.62;48.09;43.05;54.72;45.02;51.32;47.24;52.35;50.19 35.27000045776367;39.0;38.869998931884766;39.099998474121094;39.5099983215332;40.38999938964844;39.6099967956543;41.79999923706055;41.26000213623047;41.189998626708984;42.38999938964844;44.619998931884766;48.09000015258789;43.04999923706055;54.720001220703125;45.02000045776367;51.31999969482422;47.2400016784668;52.349998474121094;50.189998626708984 34.480003356933594;34.09000015258789;33.9950008392334;33.36000061035156;34.2400016784668;34.400001525878906;34.099998474121094;34.595001220703125;36.6099967956543;34.75;36.27000045776367;36.345001220703125;35.880001068115234;36.849998474121094;36.569997787475586;38.099998474121094;38.57499885559082;37.8650016784668;38.2549991607666;37.17999839782715 False 20.0 20.0 0.0 0.8418538570404053 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_L 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__2__1.C_1.D__1.L 3i6a 2 artifact 20 12 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.L D 2 3i6a__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 -34.460649999999994;-13.571699999999998;85.0603 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.T D 3 1.D_45_43;1.D_69_67;1.D_54_52;1.D_55_53;1.D_68_66;1.D_67_65;1.C_131_129;1.C_127_125;1.C_101_99 1.C_97_95;1.C_101_99;1.C_127_125;1.C_131_129;1.D_9_7;1.D_10_8;1.D_15_13;1.D_41_39;1.D_45_43;1.D_52_50;1.D_53_51;1.D_54_52;1.D_55_53;1.D_56_54;1.D_66_64;1.D_67_65;1.D_68_66;1.D_69_67;1.D_71_69;1.D_220_218 15.0 0.84 18.0 1.21 23.0 ['CB2,CA2,C2', 'O32,C3,CA3'] ['85', '303'] ['109.76', '112.74'] ['2.06', '3.47'] ['2.02', '0.17'] ['-3.35', '2.30'] ['102.84', '120.72'] Pass GSH -1451535 231 3I6A__M__GSH 0.935 0.08 45.75 1.0 20.0 1.0 E 5105.0 M 2.0 . 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3I6A_GSH_M 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__3__1.E_1.F__1.M 3i6a 3 artifact 19 14 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.M E 2 3i6a__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 35.6545;-26.725749999999998;44.8593 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 14 1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.E_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.F_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_131_type:salt_bridges__lig_group:carboxylate__protispos:True 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32.25;32.65;33.04;31.8;32.48;33.46;37.26;35.65;39.47;41.52;37.73;32.88;31.86;32.87;30.58;32.04;30.92;35.79;38.36;34.75;32.86;32.42;34.12;32.94;36.04;35.86;36.95;38.99;34.94;36.02;37.11;36.13;35.72;35.74;37.99;37.49;34.23;36.89;38.71;40.21;38.66;38.97;40.16;37.57;39.57;38.18;37.44;35.63;34.04;37.69;39.86;43.6;46.4;45.97;35.97;35.85;35.17;35.8;35.87;34.68;33.32;33.13;34.56;33.46;33.29;34.13;32.17;34.1;35.86;32.56;31.63;33.63;31.97;31.02;34.65;34.3;34.58;33.13;33.01;33.49;33.37;30.81;31.42;30.25;29.88;31.47;30.01;30.47;33.07;33.83;35.64;37.06;37.27;35.32;37.21;41.45;38.03;41.69;41.12;40.17;32.25;34.1;33.69;32.26;34.96;33.47;33.47;34.56;34.68;32.26;32.34;34.37;34.93;35.84;32.87;35.76;34.8;33.59;33.32;34.51;35.73;37.51;36.78;37.89;38.33;38.33;33.73;31.68;30.98;30.62;33.99;33.79;34.29;30.47;39.56;39.5;39.38;40.47;37.95;38.5;36.78;35.89;35.31;35.7;35.01;35.0;34.85;36.43;36.17;37.95;36.3;35.18;36.08;34.4;35.19;35.81;36.67;37.58;39.74;37.29;38.39;33.65;32.29;33.34;32.41;32.09;33.09;28.85;30.67;30.06;31.73;33.51;34.9;32.29;30.98;31.98;30.7;32.62;32.97;31.0;33.61;34.45;35.14;33.51;35.07;36.88;39.19;38.47;36.88;33.9;34.19;33.89;32.86;33.67;35.14;37.43;36.91;36.76;34.49;33.19;34.83;35.47;33.72;34.3;31.99;34.1;34.45;34.3;32.44;34.63;34.71;34.03;33.41;32.43;32.67;32.32;33.43;35.13;39.51;37.93;34.12;34.64;33.09;32.96;34.82;38.3;35.53;38.24;32.91;31.21;33.45;34.37;33.96;31.68;26.81;31.17;30.98;32.14;33.55;30.95;30.86;31.51;32.44;33.28;31.06;33.18;33.05;32.09;35.97;34.88;34.19;32.97;32.25;32.28;34.41;33.38;33.88;36.25;37.03;40.62;41.94;39.76;32.32;31.41;32.18;33.7;31.21;32.11;32.35;31.22;30.78;31.88;31.9;31.63;29.71;41.88;41.04;42.22;40.33;42.11;45.13;43.53;44.65;46.3;44.0;45.84;47.29;48.05;46.46;47.68;47.52;46.48;48.68;49.79;48.72;48.16;51.43;54.86;60.43;60.5;54.18;55.39;57.44;57.64;55.72;55.05;55.45;55.12;55.03;54.77;55.01;46.18;46.45;45.1;41.81;46.93;49.04;50.88;49.67;52.15;49.31;52.09;51.43;49.38;51.26;53.12;53.0;51.28;49.96;50.15;56.92;56.75;57.67;58.48;56.67;54.0;51.55;53.48;51.33;52.24;51.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_E:ARG.69-.;3I6A_E:GLU.97-.;3I6A_E:GLY.98-.;3I6A_E:ALA.100-.;3I6A_E:ASP.101-.;3I6A_E:LEU.102-.;3I6A_E:LYS.127-.;3I6A_E:ARG.131-.;3I6A_E:TYR.132-.;3I6A_F:TYR.9-.;3I6A_F:PHE.10-.;3I6A_F:ARG.13-.;3I6A_F:GLY.14-.;3I6A_F:ARG.15-.;3I6A_F:MET.16-.;3I6A_F:ILE.35-.;3I6A_F:LEU.41-.;3I6A_F:ARG.45-.;3I6A_F:LEU.50-.;3I6A_F:PHE.52-.;3I6A_F:GLN.53-.;3I6A_F:GLN.54-.;3I6A_F:VAL.55-.;3I6A_F:PRO.56-.;3I6A_F:MET.57-.;3I6A_F:LEU.65-.;3I6A_F:VAL.66-.;3I6A_F:GLN.67-.;3I6A_F:THR.68-.;3I6A_F:ARG.69-.;3I6A_F:ALA.70-.;3I6A_F:ILE.71-.;3I6A_F:GLU.104-.;3I6A_F:ILE.107-.;3I6A_F:MET.108-.;3I6A_F:PHE.111-.;3I6A_F:TYR.212-.;3I6A_F:VAL.216-.;3I6A_F:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 40.83;42.48;46.32;47.21;46.0;43.11;40.3;46.28;43.99;49.9;50.77;50.29;49.09;54.88;60.66;50.48;52.71;53.55;53.24;49.13 40.82999801635742;42.480003356933594;46.31999969482422;47.209999084472656;46.0;43.1099967956543;40.29999923706055;46.28000259399414;43.9900016784668;49.900001525878906;50.77000045776367;50.290000915527344;49.09000015258789;54.880001068115234;60.65999984741211;50.480003356933594;52.709999084472656;53.54999923706055;53.2400016784668;49.12999725341797 35.55999946594238;34.5099983215332;34.29999923706055;34.62999725341797;33.880001068115234;34.880001068115234;34.709999084472656;35.60000038146973;37.46000099182129;35.60000038146973;37.05999946594238;37.290000915527344;36.29999923706055;36.78000259399414;37.209999084472656;37.88999938964844;38.170000076293945;37.43000030517578;37.10000038146973;37.58000183105469 False 20.0 20.0 0.0 0.823889970779419 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_N 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__3__1.E_1.F__1.N 3i6a 3 artifact 19 15 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.N F 2 3i6a__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 17.020950000000003;-18.23435;50.49884999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 15 1.E_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.F_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.F_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_15_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.U;1.V E;F 3;3 1.F_45_41;1.F_69_65;1.F_15_11;1.F_54_50;1.F_67_63;1.F_68_64;1.F_55_51;1.E_131_129;1.E_127_125;1.E_101_99 1.E_97_95;1.E_101_99;1.E_127_125;1.E_131_129;1.F_9_5;1.F_10_6;1.F_15_11;1.F_41_37;1.F_45_41;1.F_52_48;1.F_53_49;1.F_54_50;1.F_55_51;1.F_56_52;1.F_66_62;1.F_67_63;1.F_68_64;1.F_69_65;1.F_220_216 15.0 0.79 18.0 1.04 23.0 ['O12,C1,CA1', 'CB2,CA2,C2'] ['639', '85'] ['113.38', '109.76'] ['3.41', '2.06'] ['0.00', '0.59'] ['2.12', '-2.66'] ['120.60', '104.27'] Pass GSH -1451537 233 3I6A__O__GSH 0.932 0.091 44.7 1.0 20.0 1.0 G 5107.0 O 2.0 . 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31.83;32.71;33.88;32.44;30.23;31.86;33.56;30.36;32.45;30.55;31.02;35.87;35.84;34.75;34.33;32.96;36.82;39.93;41.48;45.16;42.88;44.72;45.16;33.73;35.21;33.39;32.99;35.09;35.39;35.62;35.16;34.72;33.9;34.81;33.7;33.74;33.66;34.51;33.91;34.75;34.88;34.96;35.94;37.65;40.0;39.59;38.71;38.19;38.27;33.63;31.77;30.32;28.45;32.39;32.55;32.4;29.82;38.39;37.78;38.31;37.54;37.4;38.13;33.89;37.56;35.31;36.35;35.79;32.95;36.62;38.07;37.43;37.34;33.31;33.7;34.51;32.04;33.5;37.29;38.68;37.61;41.01;40.48;38.38;33.1;31.08;32.65;30.69;31.38;31.03;28.34;30.0;33.45;33.33;33.45;34.96;32.43;30.99;32.9;32.73;32.24;32.32;32.75;33.75;35.34;35.72;36.2;36.23;36.36;40.49;41.72;39.89;34.15;34.95;34.36;34.03;34.61;37.64;37.46;35.41;37.13;33.43;32.43;33.75;34.89;32.84;30.92;29.73;32.91;33.96;32.77;33.21;32.94;31.66;35.63;32.78;32.21;32.22;31.91;33.02;34.2;37.55;34.99;36.07;34.87;34.81;34.84;35.63;37.94;33.88;37.43;34.49;33.7;33.5;34.0;34.82;33.39;31.37;32.13;32.69;31.84;30.51;31.97;30.35;35.31;35.09;33.66;32.8;33.27;34.19;34.56;34.5;37.26;34.82;33.83;32.62;31.71;32.5;33.3;32.12;36.75;36.0;39.78;41.87;39.59;29.96;30.39;31.8;33.23;31.8;31.97;30.39;30.56;33.02;30.49;30.16;29.92;29.03;39.96;42.04;42.91;41.69;42.46;45.0;43.65;46.95;43.36;43.55;45.39;46.11;43.69;44.57;46.91;47.08;47.4;47.4;49.63;48.7;49.33;51.06;53.96;59.61;59.57;53.39;54.92;56.02;56.02;54.53;55.51;54.73;55.58;55.73;54.08;55.36;47.21;45.83;45.83;44.2;45.39;42.11;45.66;43.83;44.94;42.44;44.1;43.62;49.63;51.07;53.02;51.02;51.35;50.25;50.05;57.37;56.8;57.23;55.86;56.46;54.41;54.64;55.11;57.09;56.43;57.73;58.91;55.42;53.75;53.18;53.49;53.52;54.09;52.25;32.67;31.65;31.92;33.79;31.71;31.31;37.47;36.27;40.39;40.14;40.74;33.84;31.83;32.74;33.4;31.08;30.65;37.64;39.97;35.12;33.34;32.22;32.42;30.35;36.3;36.34;36.65;36.52;31.91;36.74;37.61;37.13;36.51;37.64;37.38;36.73;36.29;38.0;38.96;40.37;41.57;37.73;38.92;36.75;35.69;36.66;35.11;35.53;35.12;37.98;39.19;42.22;44.18;46.29;37.56;36.46;35.8;37.26;35.55;35.38;34.1;30.87;33.1;33.9;28.09;35.12;33.86;32.79;32.55;33.31;32.37;32.97;33.74;34.1;33.08;33.02;34.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;9;12;12;10;5;6;9;9;10;12;13 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11;11;9;4;5;8;8;9;11;12 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;8;11;11;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_G:TYR.9-.;3I6A_G:PHE.10-.;3I6A_G:ARG.13-.;3I6A_G:GLY.14-.;3I6A_G:ARG.15-.;3I6A_G:MET.16-.;3I6A_G:ILE.35-.;3I6A_G:LEU.41-.;3I6A_G:ARG.45-.;3I6A_G:LEU.50-.;3I6A_G:PHE.52-.;3I6A_G:GLN.53-.;3I6A_G:GLN.54-.;3I6A_G:VAL.55-.;3I6A_G:PRO.56-.;3I6A_G:MET.57-.;3I6A_G:LEU.65-.;3I6A_G:VAL.66-.;3I6A_G:GLN.67-.;3I6A_G:THR.68-.;3I6A_G:ARG.69-.;3I6A_G:ALA.70-.;3I6A_G:ILE.71-.;3I6A_G:GLU.104-.;3I6A_G:ILE.107-.;3I6A_G:MET.108-.;3I6A_G:PHE.111-.;3I6A_G:TYR.212-.;3I6A_G:VAL.216-.;3I6A_G:ILE.219-.;3I6A_G:PHE.220-.;3I6A_H:ARG.69-.;3I6A_H:GLU.97-.;3I6A_H:GLY.98-.;3I6A_H:ALA.100-.;3I6A_H:ASP.101-.;3I6A_H:LEU.102-.;3I6A_H:LYS.127-.;3I6A_H:ARG.131-.;3I6A_H:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 37.62;41.34;41.19;41.19;36.78;41.45;39.76;41.57;38.87;43.05;44.05;44.45;43.23;46.75;58.67;47.93;50.52;51.87;50.34;53.45 37.619998931884766;41.34000015258789;41.189998626708984;41.189998626708984;36.78000259399414;41.45000076293945;39.76000213623047;41.56999969482422;38.869998931884766;43.04999923706055;44.04999923706055;44.45000076293945;43.22999954223633;46.75;58.66999816894531;47.93000030517578;50.52000045776367;51.869998931884766;50.34000015258789;53.45000076293945 36.295000076293945;35.09000015258789;34.885000228881836;35.10499954223633;34.36000061035156;36.72999954223633;35.51999855041504;36.2450008392334;37.63999938964844;36.954999923706055;37.46000289916992;37.46000289916992;36.619998931884766;38.189998626708984;38.27000045776367;38.27000045776367;38.06999969482422;37.62499809265137;37.53499984741211;38.06999969482422 False 20.0 20.0 0.0 0.8390665054321289 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_O 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__4__1.G_1.H__1.O 3i6a 4 artifact 18 12 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.O G 2 3i6a__4__1.O 1 O GSH SMALLMOLECULE cofactor 11 45.0504;-48.05434999999999;9.55575 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 12 1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.G_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.G_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.H_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.X;1.W H;G 3;3 1.G_45_43;1.G_55_53;1.G_67_65;1.G_69_67;1.G_68_66;1.G_54_52;1.H_131_129;1.H_101_99 1.G_9_7;1.G_10_8;1.G_15_13;1.G_41_39;1.G_45_43;1.G_53_51;1.G_54_52;1.G_55_53;1.G_56_54;1.G_66_64;1.G_67_65;1.G_68_66;1.G_69_67;1.G_220_218;1.H_97_95;1.H_101_99;1.H_127_125;1.H_131_129 15.0 0.94 18.0 1.55 23.0 ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.62'] ['1.22'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,N3'] ['639', '7200', '34', '85', '1637'] ['113.38', '124.09', '111.28', '109.76', '122.99'] ['3.41', '2.27', '1.43', '2.06', '2.15'] ['0.13', '0.00', '1.08', '1.62', '0.05'] ['2.08', '-2.33', '2.87', '-3.16', '2.52'] ['120.46', '118.79', '115.38', '103.24', '128.40'] Pass GSH -1451538 234 3I6A__P__GSH 0.951 0.083 43.88 1.0 20.0 1.0 H 5108.0 P 2.0 . True 0.072;0.083;0.064;0.099;0.073;0.103;0.112;0.078;0.066;0.061;0.118;0.073;0.079;0.069;0.082;0.077;0.071;0.071;0.089;0.076;0.079;0.066;0.092;0.079;0.084;0.119;0.062;0.065;0.069;0.067;0.052;0.073;0.103;0.128;0.146;0.096;0.092;0.146;0.143 -0.923;-0.823;-0.68;-0.061;-0.732;-0.206;-0.496;-0.83;-0.846;-0.961;0.299;-0.907;-0.412;-0.969;-0.529;-0.799;-0.922;-0.938;-0.519;-0.675;-0.769;-0.97;-0.36;-0.493;-0.489;0.152;-1.027;-0.986;-0.714;-1.0;-1.018;-0.89;-0.541;0.365;0.739;-0.211;-0.25;0.84;0.879 0.961;0.97;0.981;0.945;0.96;0.968;0.948;0.968;0.969;0.978;0.954;0.96;0.979;0.972;0.976;0.967;0.956;0.952;0.963;0.965;0.969;0.964;0.966;0.949;0.967;0.954;0.983;0.983;0.96;0.973;0.982;0.977;0.919;0.941;0.92;0.915;0.936;0.934;0.865 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.83;32.62;31.71;32.5;33.3;32.12;36.75;36.0;39.78;41.87;39.59;32.17;31.85;32.09;31.49;32.01;35.06;37.41;43.51;39.46;30.9;32.0;33.87;33.21;38.85;37.12;37.79;37.75;34.63;36.15;37.66;36.4;35.27;38.11;37.8;39.59;36.85;37.1;38.69;39.95;40.5;39.7;39.04;36.71;37.52;37.04;36.62;35.84;35.67;38.2;38.49;41.85;46.24;44.08;34.41;34.5;33.14;32.71;35.48;35.08;32.81;34.09;35.5;36.56;37.11;32.01;31.49;32.86;33.84;33.46;32.86;33.3;32.35;30.69;36.52;32.19;35.85;31.86;32.72;32.91;35.36;31.94;31.96;32.64;31.66;34.41;31.39;32.05;33.4;33.39;35.66;35.52;35.75;36.86;38.31;39.67;38.09;40.92;40.87;40.42;32.84;34.65;33.94;34.33;34.17;36.82;36.56;34.08;34.98;33.42;35.61;33.7;34.59;34.04;34.63;33.44;34.63;34.82;33.14;34.77;35.58;37.65;38.39;41.0;40.63;39.45;34.92;33.21;32.77;32.99;34.55;30.58;35.54;29.7;37.98;38.87;39.21;39.58;37.83;38.53;36.27;35.37;33.52;35.55;34.93;31.7;36.26;36.18;33.84;37.66;33.79;34.14;34.99;33.61;34.89;35.86;38.38;38.39;40.54;39.01;39.56;33.6;32.25;30.96;28.97;29.67;32.06;31.25;27.38;31.02;32.33;32.29;32.0;28.58;30.24;32.65;29.55;29.76;30.01;32.45;34.11;33.2;33.22;31.74;33.97;35.04;36.88;35.41;32.53;32.29;33.19;32.4;29.99;34.2;35.67;37.6;35.88;33.48;32.83;32.7;32.84;32.54;33.24;33.5;35.01;32.42;32.7;32.53;32.49;33.71;34.91;33.33;31.23;31.38;31.54;30.14;30.48;31.75;35.1;35.63;32.19;32.73;32.85;30.3;33.89;37.25;32.98;36.22;33.76;32.53;32.61;34.15;33.78;33.5;31.56;32.87;31.25;31.09;30.55;31.4;33.11;31.67;34.8;30.47;30.23;32.59;33.2;31.94;35.29;36.32;33.55;32.67;31.65;31.92;33.79;31.71;31.31;37.47;36.27;40.39;40.14;40.74;31.97;32.51;31.42;32.51;31.07;31.6;28.35;29.43;31.55;29.99;30.07;27.65;32.34;41.27;41.8;42.69;43.97;42.48;45.04;45.25;48.97;47.54;43.57;45.28;47.02;47.97;46.17;45.79;45.71;48.63;47.73;49.92;48.58;48.93;51.28;54.27;56.83;58.26;54.5;55.72;56.99;57.81;55.71;56.15;55.48;55.38;55.08;55.41;55.82;46.74;46.91;46.11;43.49;47.2;48.69;50.79;50.43;51.76;50.73;51.77;55.08;50.54;51.95;53.56;52.32;51.18;51.69;49.78;56.92;56.47;57.08;57.67;56.24;54.49;51.86;52.76;52.99;53.2;51.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;9;12;13;8;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;8;11;12;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3I6A_G:ARG.69-.;3I6A_G:GLU.97-.;3I6A_G:GLY.98-.;3I6A_G:ALA.100-.;3I6A_G:ASP.101-.;3I6A_G:LEU.102-.;3I6A_G:LYS.127-.;3I6A_G:ARG.131-.;3I6A_G:TYR.132-.;3I6A_H:TYR.9-.;3I6A_H:PHE.10-.;3I6A_H:ARG.13-.;3I6A_H:GLY.14-.;3I6A_H:ARG.15-.;3I6A_H:MET.16-.;3I6A_H:ILE.35-.;3I6A_H:LEU.41-.;3I6A_H:ARG.45-.;3I6A_H:LEU.50-.;3I6A_H:PHE.52-.;3I6A_H:GLN.53-.;3I6A_H:GLN.54-.;3I6A_H:VAL.55-.;3I6A_H:PRO.56-.;3I6A_H:MET.57-.;3I6A_H:LEU.65-.;3I6A_H:VAL.66-.;3I6A_H:GLN.67-.;3I6A_H:THR.68-.;3I6A_H:ARG.69-.;3I6A_H:ALA.70-.;3I6A_H:ILE.71-.;3I6A_H:GLU.104-.;3I6A_H:ILE.107-.;3I6A_H:MET.108-.;3I6A_H:PHE.111-.;3I6A_H:TYR.212-.;3I6A_H:VAL.216-.;3I6A_H:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 35.81;38.73;33.74;36.44;40.87;35.61;37.42;42.47;42.47;42.49;50.55;47.32;44.54;51.6;60.08;47.37;50.19;49.09;46.64;44.12 35.80999755859375;38.72999954223633;33.7400016784668;36.44000244140625;40.869998931884766;35.6099967956543;37.42000198364258;42.470001220703125;42.470001220703125;42.4900016784668;50.54999923706055;47.31999969482422;44.540000915527344;51.599998474121094;60.08000183105469;47.369998931884766;50.189998626708984;49.09000015258789;46.63999938964844;44.119998931884766 35.639997482299805;34.20000076293945;34.14999771118164;33.32999801635742;34.62999725341797;35.58000183105469;34.62499809265137;35.435001373291016;36.560001373291016;35.58000183105469;35.73999786376953;36.03000068664551;35.6099967956543;35.880001068115234;36.10000038146973;37.954999923706055;37.599998474121094;37.26499938964844;37.6299991607666;36.704999923706055 False 20.0 20.0 0.0 0.8214490413665771 6.825226068496704 1.98 0.244 0.206 3.93 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.73 1.83 14982.0 1.4657575698467755 37.6663575583782 35.18000030517578 1.98 1.98 2.0 3I6A True 0.038 False True 3I6A_GSH_P 3i6a 2009-07-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.98 3i6a__4__1.G_1.H__1.P 3i6a 4 artifact 20 15 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.P H 2 3i6a__4__1.P 1 P GSH SMALLMOLECULE cofactor 11 42.384249999999994;-38.102549999999994;-8.733500000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.H_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.H_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.H_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF00043,Pfam__PF02798,UniProt__P08263 1.X;1.W H;G 3;3 1.H_45_43;1.H_69_67;1.H_54_52;1.H_67_65;1.H_68_66;1.H_55_53;1.G_131_129;1.G_127_125;1.G_101_99 1.G_97_95;1.G_101_99;1.G_127_125;1.G_131_129;1.H_9_7;1.H_10_8;1.H_15_13;1.H_41_39;1.H_45_43;1.H_52_50;1.H_53_51;1.H_54_52;1.H_55_53;1.H_56_54;1.H_66_64;1.H_67_65;1.H_68_66;1.H_69_67;1.H_71_69;1.H_220_218 15.0 0.95 18.0 1.1 23.0 ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.61'] ['1.22'] ['CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['85', '34', '303'] ['109.76', '114.19', '112.74'] ['2.06', '1.12', '3.47'] ['0.24', '0.76', '0.44'] ['-2.26', '-2.07', '2.37'] ['105.10', '111.87', '120.98'] Pass GSH -1452631 776 5J41__D__GSH 0.975 0.07 9.55 0.988 20.0 1.0 A 302.0 D 3.0 . True 0.075;0.088;0.071;0.064;0.057;0.067;0.068;0.16;0.087;0.232;0.051;0.054;0.07;0.068;0.075;0.082;0.092;0.078;0.064;0.055;0.064;0.049;0.061;0.07;0.05;0.077;0.046;0.074;0.066;0.069;0.091;0.07;0.067;0.052;0.072;0.068;0.085;0.109 0.253;0.679;-0.312;-0.069;-0.613;0.277;-0.164;3.017;0.832;3.133;-0.902;-0.179;0.089;0.03;-0.179;0.314;0.511;-0.371;-0.109;-0.601;-0.195;-0.598;-0.214;-0.072;-0.794;-0.183;-0.46;0.072;-0.043;-0.138;0.6;-0.168;0.005;-0.758;-0.126;-0.164;-0.234;nan 0.98;0.971;0.98;0.989;0.986;0.993;0.99;0.891;0.94;0.86;0.984;0.991;0.982;0.983;0.981;0.987;0.982;0.969;0.979;0.986;0.988;0.991;0.987;0.984;0.989;0.986;0.994;0.975;0.967;0.974;0.931;0.979;0.989;0.985;0.971;0.985;0.969;0.936 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.35363;8.37995;8.2273;9.35375;8.71157;7.65881;8.45628;8.57998;8.02991;8.90896;7.85357;9.25637;9.36954;9.01161;8.5905;8.60366;9.81433;9.67748;11.67245;9.39323;14.64386;11.20924;12.6173;7.80883;7.5009;7.30351;7.53511;7.59302;8.5326;8.07728;9.61168;8.76684;10.01962;10.40914;7.19823;7.78514;6.65869;7.14559;6.73765;7.36404;7.30877;8.0457;7.29561;8.03517;7.27982;8.7142;7.48774;7.88779;9.86434;7.61407;7.34299;6.66132;7.39826;8.02991;8.74842;6.49025;7.20086;6.92188;7.69566;7.50616;7.78778;9.44587;9.34323;20.08662;21.82367;21.54469;22.08949;26.67162;29.72198;27.97441;15.56239;15.45185;15.9835;16.72043;14.75703;13.06999;14.64386;11.66456;12.62257;11.48032;11.61981;11.17239;11.40663;10.71707;17.69949;20.11557;18.75488;24.19501;24.45556;34.29622;46.72929;53.50642;48.92166;11.48822;12.0067;11.84353;12.26989;13.17526;13.27264;14.18065;15.53081;14.28329;9.93803;8.51944;8.79053;9.98014;9.3248;10.29597;7.68513;7.96148;8.64841;9.36691;8.31679;7.20613;7.41405;8.2273;7.78778;7.47721;6.50078;7.58249;8.26941;9.00634;8.55892;10.10384;8.48523;7.95359;8.06149;8.1615;7.9957;9.08793;8.96423;9.18005;11.42769;8.2931;8.01149;7.92463;8.52997;8.63261;8.54576;10.64075;9.98541;7.22718;7.95359;6.99821;7.74303;9.29585;8.88528;8.05623;7.65092;8.26152;8.1694;9.19058;9.3248;9.81433;11.4619;13.38055;13.01998;7.11138;7.98254;7.79567;8.59577;7.86936;8.32995;8.15098;8.71157;9.31427;9.99594;9.31691;11.5277;6.90609;6.56921;5.92176;6.30602;7.05348;7.26929;6.90083;8.46417;8.11939;6.19285;6.27444;5.80333;6.84293;7.49037;6.86135;6.24812;5.89808;6.19022;6.8903;6.32181;6.71923;7.25613;10.02225;6.01914;6.54552;5.94545;6.85345;6.03493;7.23245;8.02201;6.61395;7.03242;6.01388;6.86135;6.50078;8.39048;7.83252;10.46441;6.12442;6.61395;6.22969;6.98242;7.064;7.83515;7.05085;7.5667;7.63249;6.5929;6.77713;6.74028;7.38246;7.41141;7.63249;7.32719;7.65092;7.9878;8.51944;7.83778;7.0061;7.09032;7.58512;8.61945;8.22467;8.81948;8.23257;9.09846;9.79065;9.99857;10.17754;10.20649;11.24082;15.10444;10.45388;11.66456;13.2858;15.55976;12.69626;11.59876;12.38043;11.17766;11.9567;12.18567;10.80919;12.25936;8.38785;9.19847;10.64601;13.31475;10.25123;8.51944;9.04845;9.30638;11.43821;14.19644;15.71504;19.04702;6.45077;6.26128;5.66647;6.76134;7.43247;7.41405;9.34849;8.44049;6.23496;7.39826;5.89018;6.35866;6.21127;6.08757;6.29812;6.59553;6.99031;7.58775;6.82187;7.56933;7.94043;6.12705;6.89556;6.33497;7.45089;7.16138;7.5088;8.94318;8.84843;6.54552;6.77186;6.56131;7.42984;7.71671;8.76421;9.38534;10.53021;7.88779;9.0932;8.51681;9.55641;9.73275;10.31439;13.08315;19.1365;26.01365;10.10384;12.35411;13.43056;21.46047;15.97034;21.96842;14.01484;18.09164;15.4887;12.75942;19.73658;21.24728;18.26008;30.7379;15.84137;16.00718;15.50186 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;7;9;8;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;5;10;9;9;10;17 12;11;11;4;11;6;8;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;8;9;17 12;11;11;4;11;6;8;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;4;9;8;8;9;17 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J41_A:TYR.7-.;5J41_A:PHE.8-.;5J41_A:ARG.11-.;5J41_A:GLY.12-.;5J41_A:ARG.13-.;5J41_A:CYS.14-.;5J41_A:LEU.17-.;5J41_A:VAL.35-.;5J41_A:TRP.38-.;5J41_A:GLN.39-.;5J41_A:LYS.44-.;5J41_A:CYS.47-.;5J41_A:TYR.49-.;5J41_A:GLY.50-.;5J41_A:GLN.51-.;5J41_A:LEU.52-.;5J41_A:PRO.53-.;5J41_A:LYS.54-.;5J41_A:TYR.63-.;5J41_A:GLN.64-.;5J41_A:SER.65-.;5J41_A:ASN.66-.;5J41_A:THR.67-.;5J41_A:ILE.68-.;5J41_A:GLU.97-.;5J41_A:ARG.100-.;5J41_A:CYS.101-.;5J41_A:ILE.104-.;5J41_A:TYR.108-.;5J41_A:ASN.204-.;5J41_A:GLY.205-.;5J41_B:ASP.94-.;5J41_B:GLY.95-.;5J41_B:GLU.97-.;5J41_B:ASP.98-.;5J41_B:LEU.99-.;5J41_B:LYS.102-.;5J41_C:3LF..-. 0.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 1.0 False 8.4168;7.97727;6.99821;7.46668;7.493;7.87463;8.87475;8.91686;9.40902;8.66683;9.688;9.01161;9.09583;11.49612;9.91961;10.31966;12.56993;12.04355;12.42517;12.45939 8.416799545288086;7.977270126342773;6.9982099533081055;7.46668004989624;7.493000030517578;7.874630451202393;8.874749183654785;8.91685962677002;9.409019470214844;8.666830062866211;9.688000679016113;9.01161003112793;9.095829963684082;11.496119499206543;9.919609069824219;10.319660186767578;12.569930076599121;12.043549537658691;12.425169944763184;12.459389686584473 7.874630451202393;8.061490058898926;7.982540130615234;7.791724920272827;8.03253984451294;8.4852294921875;8.507599830627441;8.953704833984375;9.366909980773926;9.218209743499756;10.103840827941895;10.67890977859497;10.04462480545044;9.682740211486816;9.369540214538574;11.488219738006592;11.839574337005615;11.672449111938477;11.835629940032959;12.617300987243652 False 20.0 20.0 0.0 0.3786797523498535 1.8962163925170896 1.19 0.1857 0.1634 1.95 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.65 3.36 4117.0 0.9608490025698364 14.874820458990897 12.251469612121582 1.19035345576 1.18 5J41 True 0.0223 False False 5J41_GSH_D 5j41 2016-03-31 dimeric X-RAY DIFFRACTION transferase/transferase inhibitor 1.19035345576 5j41__1__1.A_1.B__1.C_1.D 5j41 1 holo 33 22 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D A;A 2;3 5j41__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 1.1832500000000004;9.050549999999998;95.16189999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;3LF:F:C2;3LF:C:C2;GSH:D:SG2 False True True 9 18 16 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.I A;A 2;5 1.A_66_65;1.A_44_43;1.A_64_63;1.A_52_51;1.A_38_37;1.A_65_64;1.A_13_12;1.A_51_50;1.B_98_96 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.B_94_92;1.B_98_96 14.0 1.71 18.0 0.98 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.87', '4.41'] ['1.42', '1.43'] Some GSH -1452633 778 5J41__G__GSH 0.976 0.065 11.15 0.988 20.0 1.0 B 302.0 G 3.0 . True 0.058;0.052;0.05;0.09;0.075;0.074;0.067;0.092;0.08;0.073;0.074;0.113;0.149;0.081;0.237;0.072;0.064;0.077;0.064;0.058;0.086;0.083;0.074;0.069;0.073;0.067;0.055;0.063;0.072;0.052;0.084;0.047;0.067;0.071;0.076;0.085;0.098 -0.424;-0.367;-0.794;0.258;-0.43;0.22;-0.023;0.14;0.328;-0.269;0.523;1.372;2.644;0.598;3.238;-0.489;0.172;0.319;-0.069;-0.538;0.451;0.284;-0.45;0.056;-0.222;-0.127;-0.46;-0.158;0.0;-0.758;-0.032;-0.425;-0.179;0.122;0.023;0.452;nan 0.986;0.991;0.989;0.956;0.978;0.978;0.968;0.956;0.988;0.982;0.992;0.983;0.935;0.93;0.86;0.962;0.983;0.976;0.973;0.981;0.978;0.971;0.976;0.972;0.981;0.986;0.985;0.987;0.983;0.985;0.982;0.993;0.978;0.962;0.973;0.944;0.93 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.90609;7.1956;6.2139;6.84556;7.75356;8.4089;10.16174;9.60905;6.86135;8.18256;6.2718;6.86398;6.12442;6.61395;6.22969;6.98242;7.064;7.83515;7.05085;7.5667;7.63249;6.92451;7.47195;7.08769;7.49564;7.23771;8.12992;9.33007;11.29872;7.99833;9.30375;8.50365;8.69841;10.35387;10.68286;13.45424;19.47865;21.8921;11.67508;9.8196;10.75392;12.262;10.57495;9.98014;9.8854;10.57495;9.65379;10.57232;9.59852;11.37242;10.92236;12.35148;11.62771;11.02237;13.98589;12.27779;15.61766;12.30411;16.46776;13.87008;15.05707;9.51167;8.99055;8.85633;8.79842;9.62484;9.81697;10.32755;11.76983;11.31188;12.79627;13.45688;8.50102;8.22204;7.91147;8.4168;8.00096;7.6904;8.74842;9.02477;8.1694;9.0274;8.91949;8.84053;8.4089;8.35627;10.46441;8.49312;8.51944;7.68776;8.32468;9.38534;10.40651;7.84041;7.57196;8.11676;8.52207;8.57998;8.58787;11.26188;9.71169;21.092;22.42637;19.6971;20.26559;25.50306;27.14536;26.47949;17.90478;17.58632;18.7154;19.68131;17.27839;15.15182;15.99139;14.49384;15.94139;14.3254;14.87284;12.81733;14.59122;13.04104;19.16809;22.79221;19.81027;25.00563;30.76685;38.00456;43.38415;49.52436;44.41585;15.34131;15.1834;15.33079;14.88336;16.20984;17.03625;16.4625;17.54158;16.35722;12.9305;12.1304;11.02237;12.42254;12.21725;13.07262;9.71695;9.69064;9.50903;11.35926;10.16438;8.41417;8.75631;9.6301;8.92212;9.24848;7.82199;8.65104;10.10384;11.82247;11.4698;12.38043;10.67496;11.24082;9.79591;9.78802;10.26176;11.36715;10.6776;11.39347;13.25159;9.7538;9.31427;9.67221;10.4223;10.65917;11.21977;12.40938;13.39897;9.23795;10.03015;9.11425;9.36165;10.27228;9.13531;8.31942;9.79065;11.06975;9.85908;12.20673;11.36978;12.89102;13.89377;15.44396;17.61001;9.30112;8.94581;8.95107;9.83802;9.75643;9.60115;11.31978;10.73813;12.30411;11.66982;10.95658;13.68059;8.31942;7.443;6.95873;7.42194;7.8062;7.7983;8.32995;10.2486;9.83276;7.48511;6.93241;7.46932;7.70356;8.70631;7.63249;6.87451;7.03242;6.36392;7.53511;7.50353;7.32983;7.64829;11.63034;7.28772;7.28508;6.87188;7.41405;7.48511;8.47733;8.79053;7.11664;8.32995;7.60881;8.15361;7.91674;8.98002;9.1511;11.74878;6.21127;6.08757;6.29812;6.59553;6.99031;7.58775;6.82187;7.56933;7.94043;6.60079;6.75081;6.6508;7.48248;7.07453;7.10612;8.61682;7.80883;7.14559;8.64841;8.51155;6.71659;7.03769;7.443;8.52207;7.51143;8.85369;7.82989;9.75643;8.68525;9.83013;9.45113;10.55653;11.43295;15.68083;11.26714;12.15935;13.31475;16.19142;13.86482;11.74351;12.61993;12.23831;14.37278;12.03039;11.67245;12.9226;10.08279;10.56179;12.22515;13.58321;11.64877;9.82223;10.04594;10.53811;12.89891;14.56227;15.95454;19.52076;11.31978;12.8568;15.02549;23.84233;16.16246;25.46358;16.56514;21.04726;18.7812;12.48571;22.76326;25.71098;21.79209;31.6459;16.97046;17.87846;16.96256 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;13;12;12;5;12;7;9;8;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;17 8;4;9;8;9;12;11;11;4;11;6;8;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;17 8;4;9;8;9;12;11;11;4;11;6;8;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;17 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J41_A:ASP.94-.;5J41_A:GLY.95-.;5J41_A:GLU.97-.;5J41_A:ASP.98-.;5J41_A:LYS.102-.;5J41_B:TYR.7-.;5J41_B:PHE.8-.;5J41_B:ARG.11-.;5J41_B:GLY.12-.;5J41_B:ARG.13-.;5J41_B:CYS.14-.;5J41_B:LEU.17-.;5J41_B:VAL.35-.;5J41_B:TRP.38-.;5J41_B:GLN.39-.;5J41_B:LYS.44-.;5J41_B:CYS.47-.;5J41_B:TYR.49-.;5J41_B:GLY.50-.;5J41_B:GLN.51-.;5J41_B:LEU.52-.;5J41_B:PRO.53-.;5J41_B:LYS.54-.;5J41_B:TYR.63-.;5J41_B:GLN.64-.;5J41_B:SER.65-.;5J41_B:ASN.66-.;5J41_B:THR.67-.;5J41_B:ILE.68-.;5J41_B:GLU.97-.;5J41_B:ARG.100-.;5J41_B:CYS.101-.;5J41_B:ILE.104-.;5J41_B:TYR.108-.;5J41_B:ASN.204-.;5J41_B:GLY.205-.;5J41_F:3LF..-. 0.0 0.0 1.0 0.0 0.0 False False G . 3.0 20.0 20.0 1.0 False 9.55641;8.80369;7.76935;8.36679;8.5405;9.56694;9.93277;9.93277;10.83025;9.97488;11.13028;11.29609;11.19082;14.18065;11.33557;13.16474;13.76218;14.54648;15.01496;14.16486 9.556408882141113;8.803689956665039;7.769349575042725;8.366789817810059;8.540499687194824;9.566940307617188;9.932768821716309;9.932768821716309;10.830249786376953;9.974879264831543;11.130280494689941;11.296089172363281;11.190820693969727;14.180649757385254;11.335569381713867;13.164740562438965;13.76218032836914;14.546479225158691;15.014960289001465;14.164860725402832 8.919488906860352;9.556408882141113;9.31427001953125;9.566940307617188;8.803689956665039;9.932768821716309;9.974879264831543;10.677599906921387;11.298720359802246;11.298720359802246;11.851419448852539;12.651519775390625;12.327795028686523;11.43294906616211;11.205295085906982;13.8161301612854;14.526739597320557;14.493840217590332;15.15182113647461;14.493840217590332 False 20.0 20.0 0.0 0.3618123531341553 1.8962163925170896 1.19 0.1857 0.1634 1.95 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.65 3.36 4117.0 0.9608490025698364 14.874820458990897 12.251469612121582 1.19035345576 1.18 5J41 True 0.0223 False False 5J41_GSH_G 5j41 2016-03-31 dimeric X-RAY DIFFRACTION transferase/transferase inhibitor 1.19035345576 5j41__1__1.A_1.B__1.F_1.G 5j41 1 holo 35 17 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.F;1.G B;B 2;3 5j41__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 4.54635;15.5348;73.57744999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;3LF:F:C2;3LF:C:C2;GSH:D:SG2 False True True 9 19 12 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.J;1.F B;B 5;2 1.B_97_95;1.B_66_64;1.B_13_11;1.B_64_62;1.B_51_49;1.B_65_63;1.B_52_50;1.B_44_42;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_38_36;1.B_44_42;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_108_106 14.0 1.77 18.0 1.02 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.94'] ['48.73'] ['0.26'] ['4.28'] ['-26.53'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.27', '-2.20', '4.41'] ['1.43', '1.19', '1.43'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.17'] ['2.30'] ['120.72'] Some GSH -1452823 155 4NTB__D__GSH 0.938 0.155 84.39 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.154;0.115;0.147;0.17;0.114;0.171;0.167;0.195;0.12;0.198;0.181;0.134;0.1;0.129;0.119;0.169;0.119;0.129;0.25 -0.632;-1.113;-0.514;-0.428;-0.767;-0.3;-0.213;0.254;-0.448;-0.102;0.076;-0.877;-1.159;-0.716;-0.695;-0.44;-1.031;-0.889;1.128 0.931;0.963;0.962;0.974;0.983;0.977;0.988;0.972;0.986;0.956;0.974;0.964;0.981;0.979;0.987;0.915;0.953;0.963;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 63.1;59.83;73.64;77.8;63.97;82.0;85.93;86.24;78.29;68.61;73.25;71.94;74.4;75.49;65.44;71.83;74.75;69.22;58.64;62.21;62.82;45.74;56.45;55.27;48.1;60.98;67.45;63.59;73.3;70.3;70.0;56.22;57.77;63.94;68.46;56.89;62.38;63.59;78.45;82.39;88.21;73.63;62.13;60.7;56.38;60.8;60.27;65.98;64.31;66.16;57.55;56.87;49.83;57.98;50.19;53.04;50.31;53.2;50.18;46.61;56.25;40.84;43.82;51.45;62.41;57.25;65.22;82.65;90.22;83.59;90.87;54.94;56.09;57.83;68.33;60.46;74.45;62.41;46.39;54.03;46.98;54.84;72.59;72.53;69.09;78.49;49.49;57.78;58.1;64.79;58.17;73.21;82.38;80.55;88.94;84.91;91.47;99.92;61.11;66.06;68.55;63.53;66.6;66.99;66.76;70.2;76.3;78.86;71.19;60.21;60.11;69.13;66.4;55.35;49.93;43.58;58.39;42.0;55.8;53.33;51.04;76.99;73.17;76.2;69.1;63.55;61.07;61.5;66.7;71.3;76.18;78.68;80.87;76.9;74.73;75.42;82.34;62.49;83.69;77.32;80.24;84.88;72.21;69.28;74.11;87.94;86.03;84.17;96.53;81.88;79.82;82.45;81.7;78.44;83.57;82.81;85.43;80.73;85.41;85.83;81.77;77.46;65.66;63.61;69.51;86.93;81.78;71.21;70.44;82.66;96.51;105.21;101.41;112.61;106.79;118.34;130.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NTB_A:GLU.53-.;4NTB_A:ARG.54-.;4NTB_A:PHE.56-.;4NTB_A:ARG.57-.;4NTB_A:ALA.58-.;4NTB_A:GLN.59-.;4NTB_A:VAL.60-.;4NTB_A:ASN.61-.;4NTB_A:CYS.62-.;4NTB_A:GLU.64-.;4NTB_A:TYR.65-.;4NTB_A:ARG.96-.;4NTB_A:TYR.99-.;4NTB_A:TYR.103-.;4NTB_A:ALA.107-.;4NTB_A:ARG.110-.;4NTB_A:LEU.111-.;4NTB_A:LEU.114-.;4NTB_A:TYR.115-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 70.5;73.04;78.56;74.97;69.65;64.16;68.1;77.67;88.31;82.99;84.37;87.61;85.62;74.97;107.54;91.61;97.23;104.01;105.27;101.7 70.5;73.04000091552734;78.55999755859375;74.97000122070312;69.6500015258789;64.15999603271484;68.0999984741211;77.66999816894531;88.31000518798828;82.98999786376953;84.37000274658203;87.61000061035156;85.6199951171875;74.97000122070312;107.54000091552734;91.61000061035156;97.22999572753906;104.01000213623047;105.2699966430664;101.69999694824219 74.97000122070312;78.48999786376953;78.48999786376953;78.52499771118164;82.6500015258789;81.46500396728516;81.46500396728516;78.52499771118164;74.97000122070312;80.87000274658203;78.77000045776367;76.30000305175781;77.31999969482422;82.98999786376953;82.9000015258789;74.11000061035156;70.5;69.39500045776367;69.51000213623047;69.46500015258789 False 20.0 20.0 0.0 0.0979480743408203 0.3714551925659179 2.7 0.2400 0.2121 4.83 1.39 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.01 6.85 1225.0 1.9242191007151752 79.42365557717496 72.27499771118164 2.7 1.996 0.600 4NTB True 0.0278999999999999 False True 4NTB_GSH_D 4ntb 2013-12-02 trimeric X-RAY DIFFRACTION LYASE 6.2 2.7 4ntb__1__1.A_3.A__1.D 4ntb 1 artifact 26 12 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 1.D A 4 4ntb__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 13.498799999999997;-20.869800000000005;-5.2783 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 12 1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;3.A_33_type:hydrophobic_contacts;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 3.A_36_30;3.A_59_53;3.A_33_27;1.A_64_58;1.A_57_51;1.A_65_59;1.A_61_55;1.A_110_104;1.A_103_97 1.A_57_51;1.A_58_52;1.A_60_54;1.A_61_55;1.A_64_58;1.A_65_59;1.A_96_90;1.A_99_93;1.A_103_97;1.A_110_104;1.A_111_105;1.A_114_108;3.A_28_22;3.A_29_23;3.A_30_24;3.A_32_26;3.A_33_27;3.A_36_30;3.A_43_37;3.A_44_38;3.A_45_39;3.A_46_40;3.A_52_46;3.A_56_50;3.A_59_53;3.A_60_54 15.0 1.99 18.0 1.38 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '843', '285', '285'] ['64.24', '45.94', '45.32', '44.84'] ['51.65', '19.13', '40.03', '39.93'] ['5.46', '0.29', '0.39', '0.40'] ['1.36', '4.51', '4.91', '4.56'] ['38.35', '-134.40', '37.15', '-143.79'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.48', '-2.93', '3.99'] ['1.45', '1.49', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2'] ['639', '7200', '372', '471', '1899'] ['113.38', '124.09', '113.04', '115.83', '122.95'] ['3.41', '2.27', '2.23', '1.73', '1.69'] ['0.04', '0.00', '0.13', '0.17', '0.02'] ['2.25', '-2.72', '2.10', '2.74', '-2.20'] ['121.05', '117.91', '117.73', '120.58', '119.23'] Pass GSH -1452829 161 4NTB__D__GSH 0.938 0.155 84.39 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.154;0.115;0.147;0.17;0.114;0.171;0.167;0.195;0.12;0.198;0.181;0.134;0.1;0.129;0.119;0.169;0.119;0.129;0.25 -0.632;-1.113;-0.514;-0.428;-0.767;-0.3;-0.213;0.254;-0.448;-0.102;0.076;-0.877;-1.159;-0.716;-0.695;-0.44;-1.031;-0.889;1.128 0.931;0.963;0.962;0.974;0.983;0.977;0.988;0.972;0.986;0.956;0.974;0.964;0.981;0.979;0.987;0.915;0.953;0.963;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 63.1;59.83;73.64;77.8;63.97;82.0;85.93;86.24;78.29;68.61;73.25;71.94;74.4;75.49;65.44;71.83;74.75;69.22;58.64;62.21;62.82;45.74;56.45;55.27;48.1;60.98;67.45;63.59;73.3;70.3;70.0;56.22;57.77;63.94;68.46;56.89;62.38;63.59;78.45;82.39;88.21;73.63;62.13;60.7;56.38;60.8;60.27;65.98;64.31;66.16;57.55;56.87;49.83;57.98;50.19;53.04;50.31;53.2;50.18;46.61;56.25;40.84;43.82;51.45;62.41;57.25;65.22;82.65;90.22;83.59;90.87;54.94;56.09;57.83;68.33;60.46;74.45;62.41;46.39;54.03;46.98;54.84;72.59;72.53;69.09;78.49;49.49;57.78;58.1;64.79;58.17;73.21;82.38;80.55;88.94;84.91;91.47;99.92;61.11;66.06;68.55;63.53;66.6;66.99;66.76;70.2;76.3;78.86;71.19;60.21;60.11;69.13;66.4;55.35;49.93;43.58;58.39;42.0;55.8;53.33;51.04;76.99;73.17;76.2;69.1;63.55;61.07;61.5;66.7;71.3;76.18;78.68;80.87;76.9;74.73;75.42;82.34;62.49;83.69;77.32;80.24;84.88;72.21;69.28;74.11;87.94;86.03;84.17;96.53;81.88;79.82;82.45;81.7;78.44;83.57;82.81;85.43;80.73;85.41;85.83;81.77;77.46;65.66;63.61;69.51;86.93;81.78;71.21;70.44;82.66;96.51;105.21;101.41;112.61;106.79;118.34;130.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NTB_A:GLU.53-.;4NTB_A:ARG.54-.;4NTB_A:PHE.56-.;4NTB_A:ARG.57-.;4NTB_A:ALA.58-.;4NTB_A:GLN.59-.;4NTB_A:VAL.60-.;4NTB_A:ASN.61-.;4NTB_A:CYS.62-.;4NTB_A:GLU.64-.;4NTB_A:TYR.65-.;4NTB_A:ARG.96-.;4NTB_A:TYR.99-.;4NTB_A:TYR.103-.;4NTB_A:ALA.107-.;4NTB_A:ARG.110-.;4NTB_A:LEU.111-.;4NTB_A:LEU.114-.;4NTB_A:TYR.115-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 70.5;73.04;78.56;74.97;69.65;64.16;68.1;77.67;88.31;82.99;84.37;87.61;85.62;74.97;107.54;91.61;97.23;104.01;105.27;101.7 70.5;73.04000091552734;78.55999755859375;74.97000122070312;69.6500015258789;64.15999603271484;68.0999984741211;77.66999816894531;88.31000518798828;82.98999786376953;84.37000274658203;87.61000061035156;85.6199951171875;74.97000122070312;107.54000091552734;91.61000061035156;97.22999572753906;104.01000213623047;105.2699966430664;101.69999694824219 74.97000122070312;78.48999786376953;78.48999786376953;78.52499771118164;82.6500015258789;81.46500396728516;81.46500396728516;78.52499771118164;74.97000122070312;80.87000274658203;78.77000045776367;76.30000305175781;77.31999969482422;82.98999786376953;82.9000015258789;74.11000061035156;70.5;69.39500045776367;69.51000213623047;69.46500015258789 False 20.0 20.0 0.0 0.0979480743408203 0.3714551925659179 2.7 0.2400 0.2121 4.83 1.39 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.01 6.85 1225.0 1.9242191007151752 79.42365557717496 72.27499771118164 2.7 1.996 0.600 4NTB True 0.0278999999999999 False True 4NTB_GSH_D 4ntb 2013-12-02 trimeric X-RAY DIFFRACTION LYASE 6.2 2.7 4ntb__1__1.A_2.A__2.D 4ntb 1 artifact 26 12 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 2.D A 4 4ntb__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 5.2783;-13.498799999999997;-20.869800000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 12 2.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_99_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_33_type:hydrophobic_contacts;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 2.A_99_93;2.A_110_104;2.A_57_51;2.A_103_97;2.A_64_58;2.A_61_55;1.A_36_30;1.A_59_53;1.A_33_27 1.A_28_22;1.A_29_23;1.A_30_24;1.A_32_26;1.A_33_27;1.A_36_30;1.A_43_37;1.A_44_38;1.A_45_39;1.A_46_40;1.A_52_46;1.A_56_50;1.A_59_53;1.A_60_54;2.A_57_51;2.A_58_52;2.A_60_54;2.A_61_55;2.A_64_58;2.A_65_59;2.A_96_90;2.A_99_93;2.A_103_97;2.A_110_104;2.A_111_105;2.A_114_108 15.0 1.99 18.0 1.38 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '843', '285', '285'] ['64.24', '45.94', '45.32', '44.84'] ['51.65', '19.13', '40.03', '39.93'] ['5.46', '0.29', '0.39', '0.40'] ['1.36', '4.51', '4.91', '4.56'] ['38.35', '-134.40', '37.15', '-143.79'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.48', '-2.93', '3.99'] ['1.45', '1.49', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2'] ['639', '7200', '372', '471', '1899'] ['113.38', '124.09', '113.04', '115.83', '122.95'] ['3.41', '2.27', '2.23', '1.73', '1.69'] ['0.04', '0.00', '0.13', '0.17', '0.02'] ['2.25', '-2.72', '2.10', '2.74', '-2.20'] ['121.05', '117.91', '117.73', '120.58', '119.23'] Pass GSH -1452835 167 4NTB__D__GSH 0.938 0.155 84.39 1.0 20.0 1.0 A 203.0 D 4.0 . True 0.154;0.115;0.147;0.17;0.114;0.171;0.167;0.195;0.12;0.198;0.181;0.134;0.1;0.129;0.119;0.169;0.119;0.129;0.25 -0.632;-1.113;-0.514;-0.428;-0.767;-0.3;-0.213;0.254;-0.448;-0.102;0.076;-0.877;-1.159;-0.716;-0.695;-0.44;-1.031;-0.889;1.128 0.931;0.963;0.962;0.974;0.983;0.977;0.988;0.972;0.986;0.956;0.974;0.964;0.981;0.979;0.987;0.915;0.953;0.963;0.94 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 63.1;59.83;73.64;77.8;63.97;82.0;85.93;86.24;78.29;68.61;73.25;71.94;74.4;75.49;65.44;71.83;74.75;69.22;58.64;62.21;62.82;45.74;56.45;55.27;48.1;60.98;67.45;63.59;73.3;70.3;70.0;56.22;57.77;63.94;68.46;56.89;62.38;63.59;78.45;82.39;88.21;73.63;62.13;60.7;56.38;60.8;60.27;65.98;64.31;66.16;57.55;56.87;49.83;57.98;50.19;53.04;50.31;53.2;50.18;46.61;56.25;40.84;43.82;51.45;62.41;57.25;65.22;82.65;90.22;83.59;90.87;54.94;56.09;57.83;68.33;60.46;74.45;62.41;46.39;54.03;46.98;54.84;72.59;72.53;69.09;78.49;49.49;57.78;58.1;64.79;58.17;73.21;82.38;80.55;88.94;84.91;91.47;99.92;61.11;66.06;68.55;63.53;66.6;66.99;66.76;70.2;76.3;78.86;71.19;60.21;60.11;69.13;66.4;55.35;49.93;43.58;58.39;42.0;55.8;53.33;51.04;76.99;73.17;76.2;69.1;63.55;61.07;61.5;66.7;71.3;76.18;78.68;80.87;76.9;74.73;75.42;82.34;62.49;83.69;77.32;80.24;84.88;72.21;69.28;74.11;87.94;86.03;84.17;96.53;81.88;79.82;82.45;81.7;78.44;83.57;82.81;85.43;80.73;85.41;85.83;81.77;77.46;65.66;63.61;69.51;86.93;81.78;71.21;70.44;82.66;96.51;105.21;101.41;112.61;106.79;118.34;130.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 9;11;11;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NTB_A:GLU.53-.;4NTB_A:ARG.54-.;4NTB_A:PHE.56-.;4NTB_A:ARG.57-.;4NTB_A:ALA.58-.;4NTB_A:GLN.59-.;4NTB_A:VAL.60-.;4NTB_A:ASN.61-.;4NTB_A:CYS.62-.;4NTB_A:GLU.64-.;4NTB_A:TYR.65-.;4NTB_A:ARG.96-.;4NTB_A:TYR.99-.;4NTB_A:TYR.103-.;4NTB_A:ALA.107-.;4NTB_A:ARG.110-.;4NTB_A:LEU.111-.;4NTB_A:LEU.114-.;4NTB_A:TYR.115-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 70.5;73.04;78.56;74.97;69.65;64.16;68.1;77.67;88.31;82.99;84.37;87.61;85.62;74.97;107.54;91.61;97.23;104.01;105.27;101.7 70.5;73.04000091552734;78.55999755859375;74.97000122070312;69.6500015258789;64.15999603271484;68.0999984741211;77.66999816894531;88.31000518798828;82.98999786376953;84.37000274658203;87.61000061035156;85.6199951171875;74.97000122070312;107.54000091552734;91.61000061035156;97.22999572753906;104.01000213623047;105.2699966430664;101.69999694824219 74.97000122070312;78.48999786376953;78.48999786376953;78.52499771118164;82.6500015258789;81.46500396728516;81.46500396728516;78.52499771118164;74.97000122070312;80.87000274658203;78.77000045776367;76.30000305175781;77.31999969482422;82.98999786376953;82.9000015258789;74.11000061035156;70.5;69.39500045776367;69.51000213623047;69.46500015258789 False 20.0 20.0 0.0 0.0979480743408203 0.3714551925659179 2.7 0.2400 0.2121 4.83 1.39 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.01 6.85 1225.0 1.9242191007151752 79.42365557717496 72.27499771118164 2.7 1.996 0.600 4NTB True 0.0278999999999999 False True 4NTB_GSH_D 4ntb 2013-12-02 trimeric X-RAY DIFFRACTION LYASE 6.2 2.7 4ntb__1__2.A_3.A__3.D 4ntb 1 artifact 26 12 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 3.D A 4 4ntb__1__3.D 3 D GSH SMALLMOLECULE cofactor 11 20.869800000000005;-5.2783;-13.498799999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 12 3.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;3.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_99_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_33_type:hydrophobic_contacts;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860;CATH__1.20.120.550,SCOP2B__8078365,Pfam__PF01124,UniProt__Q60860 3.A_99_93;3.A_110_104;3.A_57_51;3.A_103_97;3.A_64_58;3.A_61_55;2.A_36_30;2.A_59_53;2.A_33_27 2.A_28_22;2.A_29_23;2.A_30_24;2.A_32_26;2.A_33_27;2.A_36_30;2.A_43_37;2.A_44_38;2.A_45_39;2.A_46_40;2.A_52_46;2.A_56_50;2.A_59_53;2.A_60_54;3.A_57_51;3.A_58_52;3.A_60_54;3.A_61_55;3.A_64_58;3.A_65_59;3.A_96_90;3.A_99_93;3.A_103_97;3.A_110_104;3.A_111_105;3.A_114_108 15.0 1.99 18.0 1.38 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '843', '285', '285'] ['64.24', '45.94', '45.32', '44.84'] ['51.65', '19.13', '40.03', '39.93'] ['5.46', '0.29', '0.39', '0.40'] ['1.36', '4.51', '4.91', '4.56'] ['38.35', '-134.40', '37.15', '-143.79'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.01', '0.00'] ['5.48', '-2.93', '3.99'] ['1.45', '1.49', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2'] ['639', '7200', '372', '471', '1899'] ['113.38', '124.09', '113.04', '115.83', '122.95'] ['3.41', '2.27', '2.23', '1.73', '1.69'] ['0.04', '0.00', '0.13', '0.17', '0.02'] ['2.25', '-2.72', '2.10', '2.74', '-2.20'] ['121.05', '117.91', '117.73', '120.58', '119.23'] Pass GSH -1477041 269 3G7I__C__GSH 0.837 0.237 34.09 1.0 20.0 1.0 B 220.0 C 2.0 . True 0.253;0.243;0.258;0.27;0.21;0.158;0.1;0.147;0.12;0.099;0.125;0.11;0.105;0.151;0.155;0.192;0.138;0.18;0.159;0.112;0.118;0.125;0.14;0.136;0.114;0.133;0.134;0.11;0.114;0.143;0.151;0.104;0.141;0.208;0.22;0.202;0.245;0.213;0.186;0.211;0.252;0.165;0.163;0.154;0.368;0.201 1.631;2.535;2.845;2.95;1.745;0.692;-0.7;0.058;-0.006;-0.395;0.154;-0.373;-0.174;0.494;0.723;1.292;0.746;1.188;0.712;-0.139;-0.212;0.015;0.321;0.324;-0.238;0.259;-0.135;-0.236;0.197;0.305;0.574;-0.287;0.613;0.704;1.674;0.806;2.396;1.74;0.636;1.195;2.587;0.909;0.958;0.162;5.292;1.349 0.869;0.951;0.947;0.976;0.946;0.946;0.952;0.918;0.959;0.953;0.92;0.935;0.939;0.953;0.934;0.951;0.958;0.935;0.939;0.933;0.898;0.891;0.928;0.908;0.94;0.935;0.92;0.918;0.974;0.943;0.939;0.956;0.931;0.948;0.971;0.962;0.951;0.952;0.95;0.967;0.886;0.942;0.884;0.916;0.589;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.04;33.04;32.6;32.38;33.55;36.75;41.81;44.76;43.0;30.08;30.05;30.59;30.42;29.96;31.08;31.32;31.5;32.75;31.51;30.39;31.44;32.03;32.59;32.85;31.65;31.91;31.17;32.36;32.43;31.97;31.47;32.11;31.59;30.52;29.86;31.66;31.06;32.36;29.74;28.92;28.99;28.24;29.13;28.87;28.63;28.66;28.5;28.92;28.23;28.82;28.02;27.85;28.0;27.86;27.87;28.99;31.56;32.35;34.26;32.53;31.52;30.42;30.48;30.41;29.75;30.83;32.72;35.42;39.17;33.13;29.65;29.27;29.21;29.46;28.64;28.64;29.23;27.03;27.84;28.45;28.85;29.65;30.29;29.84;29.22;30.31;30.33;30.53;30.26;29.42;31.95;31.38;30.8;30.63;31.6;32.13;31.94;31.48;31.86;32.59;31.56;34.1;32.05;32.21;34.84;33.36;34.48;35.03;34.86;34.7;35.07;35.91;34.71;36.04;34.4;33.88;32.74;32.58;31.73;31.54;31.51;31.0;33.43;30.97;31.32;31.17;30.69;30.83;31.12;30.84;30.44;31.11;30.28;31.72;31.17;30.68;30.82;30.26;30.05;30.04;31.92;29.61;29.65;30.16;29.64;29.65;29.54;30.18;29.77;29.37;30.22;29.67;30.72;30.11;30.23;30.31;30.2;30.75;31.74;30.16;29.42;29.95;30.59;30.91;29.62;29.45;28.68;27.83;31.91;31.01;30.69;31.04;30.59;29.86;29.38;30.0;29.11;29.88;30.28;30.45;30.35;30.38;30.21;31.41;30.73;32.2;30.39;30.36;30.48;30.94;30.2;30.78;31.64;30.38;32.51;29.51;29.88;29.07;28.32;28.63;28.11;28.15;27.84;27.81;25.17;28.55;28.69;27.79;27.98;28.67;29.1;29.36;28.01;27.98;27.92;27.66;28.07;29.89;29.74;31.76;33.54;28.19;28.24;28.72;29.99;28.37;27.12;26.1;27.11;26.17;26.72;28.81;29.73;30.22;30.24;29.38;31.75;30.21;30.94;31.44;31.56;30.93;32.03;30.8;33.69;30.85;30.96;30.76;30.25;30.46;31.14;31.55;30.63;30.91;31.43;31.76;30.74;30.17;29.26;30.22;30.46;30.82;30.93;29.65;29.98;29.58;29.37;29.17;30.27;31.16;29.75;30.64;29.77;31.75;32.1;31.91;31.73;32.39;33.32;35.9;36.89;36.55;30.94;30.83;30.8;31.39;30.71;30.66;30.82;31.66;31.51;31.79;31.48;30.7;33.52;33.87;33.54;29.65;33.86;31.07;30.69;30.22;31.11;30.68;29.79;30.47;31.09;31.36;29.72;30.75;30.01;30.2;31.37;30.89;30.57;29.77;31.65;32.18;34.72;35.43;31.22;31.38;31.9;32.38;32.4;31.31;31.79;30.46;32.25;32.9;32.64;33.17;32.72;32.91;32.41;31.35;32.87;33.33;33.49;33.15;33.44;35.48;36.38;36.48;36.09;37.65;40.08;41.44;41.34;43.32;43.65;43.41;43.21;36.35;37.28;37.13;37.57;37.33;39.8;41.72;44.9;43.23;49.81;50.73;51.01;51.18;51.45;52.57;53.05;53.69;53.96;54.1;53.85;53.72;30.45;31.33;30.26;30.13;31.2;33.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;8;6;8;12;10;12;13;13;9;5;7;6;8;7;6;8;8;9;11;9;12;9;8;10;11;7;9;8;8;15;10;7;12;6;9;10;9;8;6;13;10;13;7 9;11;11;7;5;7;11;9;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;7;9;10;6;8;7;7;14;9;6;11;5;8;9;8;7;5;12;9;12;6 9;11;11;7;5;7;11;9;11;12;12;8;4;6;5;7;6;5;7;7;8;10;8;11;8;7;9;10;6;8;7;7;14;9;6;11;5;8;9;8;7;5;12;9;12;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3G7I_A:GLN.101-.;3G7I_A:PHE.104-.;3G7I_A:PHE.105-.;3G7I_A:VAL.107-.;3G7I_A:ALA.108-.;3G7I_A:VAL.109-.;3G7I_A:ARG.113-.;3G7I_A:GLN.140-.;3G7I_A:PHE.144-.;3G7I_B:TYR.4-.;3G7I_B:TYR.5-.;3G7I_B:LEU.6-.;3G7I_B:GLY.8-.;3G7I_B:SER.9-.;3G7I_B:ALA.10-.;3G7I_B:PRO.11-.;3G7I_B:CYS.12-.;3G7I_B:ALA.14-.;3G7I_B:VAL.15-.;3G7I_B:THR.31-.;3G7I_B:LEU.33-.;3G7I_B:HIS.38-.;3G7I_B:MET.39-.;3G7I_B:PHE.43-.;3G7I_B:ASN.47-.;3G7I_B:PRO.48-.;3G7I_B:GLN.49-.;3G7I_B:HIS.50-.;3G7I_B:CYS.51-.;3G7I_B:ILE.52-.;3G7I_B:PRO.53-.;3G7I_B:THR.54-.;3G7I_B:TRP.64-.;3G7I_B:GLU.65-.;3G7I_B:SER.66-.;3G7I_B:ARG.67-.;3G7I_B:ALA.68-.;3G7I_B:ILE.69-.;3G7I_B:GLN.70-.;3G7I_B:ASP.106-.;3G7I_B:VAL.107-.;3G7I_B:ALA.108-.;3G7I_B:TYR.111-.;3G7I_B:GLN.112-.;3G7I_B:TYR.119-.;3G7I_B:SER.167-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 29.75;30.26;26.49;22.51;26.95;32.47;36.5;38.13;39.62;37.02;37.19;34.39;28.5;39.73;49.07;34.01;33.78;35.45;35.7;34.35 29.75;30.260000228881836;26.489999771118164;22.510000228881836;26.94999885559082;32.470001220703125;36.5;38.12999725341797;39.619998931884766;37.02000045776367;37.189998626708984;34.38999938964844;28.5;39.72999954223633;49.06999969482422;34.0099983215332;33.78000259399414;35.45000076293945;35.70000076293945;34.349998474121094 31.394999504089355;31.14000129699707;31.110000610351562;30.93000030517578;31.31999969482422;30.940000534057617;31.14000129699707;31.0600004196167;31.170000076293945;30.969999313354492;31.14000129699707;30.799999237060547;30.610000610351562;31.30500030517578;31.475000381469727;30.59000015258789;30.59000015258789;30.640000343322754;30.215001106262207;30.105000495910645 False 20.0 20.0 0.0 0.2407050132751464 0.2521450519561767 2.05 0.2483 0.1999 4.29 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.04 8.52 3500.0 1.5312432539400918 33.99226293591091 32.20000076293945 2.05 2.05 11.94 3G7I True 0.0484 False True 3G7I_GSH_C 3g7i 2009-02-10 dimeric X-RAY DIFFRACTION TRANSFERASE 6.6 2.05 3g7i__1__1.B__1.C 3g7i 1 artifact 22 14 1.B B 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60 1.C B 2 3g7i__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -7.6309;29.8739;14.150400000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 14 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_65_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_67_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_11_type:hydrophobic_contacts;1.B_49_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q9GN60 1.D;1.E A;B 3;3 1.B_65_64;1.B_50_49;1.B_67_66;1.B_52_51;1.B_66_65;1.B_49_48;1.B_38_37;1.B_11_10 1.A_108_98;1.A_113_103;1.A_140_130;1.B_6_5;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_107_106;1.B_111_110 15.0 3.09 18.0 1.28 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '42', '928', '1831', '117'] ['85.67', '89.20', '79.45', '76.82', '67.86', '32.87', '34.05', '21.21'] ['25.32', '22.65', '28.98', '27.96', '30.88', '5.81', '6.03', '18.49'] ['20.09', '4.30', '1.52', '0.14', '4.99', '11.45', '6.50', '0.25'] ['0.00', '0.44', '4.10', '3.64', '2.38', '0.00', '0.11', '4.27'] ['115.06', '-68.44', '-15.84', '160.67', '153.19', '-140.97', '39.69', '-46.25'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.37', '8.53'] ['1.42', '1.40'] ['O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '29', '34', '303'] ['124.09', '113.84', '114.19', '112.74'] ['2.27', '2.33', '1.12', '3.47'] ['0.00', '0.56', '0.69', '0.28'] ['-2.08', '-2.00', '2.83', '2.33'] ['119.37', '109.17', '117.37', '120.83'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1486705 266 2R4V__B__GSH 0.672 0.228 63.07 1.0 20.0 1.0 A 248.0 B 2.0 . True 0.128;0.129;0.144;0.123;0.148;0.107;0.127;0.138;0.137;0.134;0.088;0.111;0.144;0.102;0.119;0.125;0.128;0.126;0.136;0.117;0.124;0.114;0.152;0.186;0.113;0.124;0.165;0.137;0.13;0.124 0.353;0.462;-0.031;0.428;0.82;-0.19;0.445;-0.047;0.5;0.502;-0.252;0.137;0.711;0.058;0.152;0.373;-0.263;0.485;0.353;0.196;0.362;0.166;0.973;0.631;-0.4;0.439;1.164;0.479;0.479;0.796 0.917;0.936;0.917;0.961;0.984;0.944;0.915;0.938;0.953;0.905;0.98;0.958;0.917;0.958;0.96;0.943;0.903;0.954;0.9;0.892;0.95;0.967;0.928;0.814;0.948;0.964;0.937;0.957;0.92;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.14;35.36;35.31;35.52;36.02;35.65;36.17;35.36;34.59;34.64;34.42;34.26;34.77;33.58;34.03;34.19;34.41;33.88;34.35;34.42;36.01;36.51;38.08;36.5;32.71;33.2;33.02;32.5;33.53;33.65;33.77;34.12;33.26;34.83;34.42;33.8;31.73;34.53;36.08;32.76;38.65;32.89;33.25;32.99;31.3;33.63;33.92;33.27;32.07;34.45;36.74;38.76;40.77;41.09;33.13;34.06;33.68;32.09;34.39;36.67;34.35;34.6;34.32;34.76;33.93;35.52;35.1;37.36;34.36;33.92;34.14;33.46;32.59;32.68;32.6;32.46;33.03;33.5;33.54;34.8;37.87;35.32;35.62;31.92;32.54;32.97;32.84;32.5;31.91;33.24;33.96;33.84;34.2;34.09;34.07;34.65;35.27;37.66;34.96;37.95;35.48;34.83;36.76;36.49;37.28;34.46;34.6;33.67;34.27;35.33;34.84;37.41;36.63;36.7;36.8;36.77;36.54;36.62;36.88;37.2;37.35;37.95;37.58;36.74;38.2;40.17;40.26;41.72;44.75;37.64;37.42;37.59;36.9;37.07;36.31;37.46;35.73;37.36;34.85;37.39;38.31;38.9;38.91;38.98;39.85;42.98;49.33;47.75;38.4;37.67;37.1;38.35;37.63;38.12;37.42;35.27;36.01;35.19;36.2;36.05;38.05;34.78;35.24;34.96;35.54;35.2;34.31;31.55;33.27;35.67;36.94;37.68;37.13;36.86;35.84;36.84;37.11;38.46;37.51;36.72;38.68;40.92;43.11;48.8;48.23;36.87;36.97;36.62;34.75;36.15;37.53;39.84;35.51;39.47;36.74;37.63;37.97;36.52;38.1;37.21;37.44;36.78;39.3;36.72;38.59;38.46;39.04;38.97;39.94;39.2;43.4;41.26;38.18;38.32;37.47;37.12;38.63;42.53;46.01;44.67;46.69;46.87;36.74;36.27;36.63;37.0;35.32;32.6;35.05;36.17;36.45;35.77;35.7;34.67;36.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;10;6;5;9;5;10;7;9;5;12;9;15;9;8;10;12;9;8;8;8;8;10;10;12;8;11;8;7 8;7;9;5;4;8;4;9;6;8;4;11;8;14;8;7;9;11;8;7;7;7;7;9;9;11;7;10;7;6 8;7;9;5;4;8;4;9;6;8;4;11;8;14;8;7;9;11;8;7;7;7;7;9;9;11;7;10;7;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2R4V_A:LEU.16-.;2R4V_A:VAL.18-.;2R4V_A:LYS.19-.;2R4V_A:ALA.20-.;2R4V_A:GLY.21-.;2R4V_A:ASP.23-.;2R4V_A:GLY.24-.;2R4V_A:GLU.25-.;2R4V_A:SER.26-.;2R4V_A:ILE.27-.;2R4V_A:GLY.28-.;2R4V_A:PHE.37-.;2R4V_A:LEU.40-.;2R4V_A:TRP.41-.;2R4V_A:LEU.42-.;2R4V_A:VAL.45-.;2R4V_A:LYS.46-.;2R4V_A:PHE.47-.;2R4V_A:ASN.48-.;2R4V_A:VAL.49-.;2R4V_A:THR.50-.;2R4V_A:THR.51-.;2R4V_A:VAL.52-.;2R4V_A:GLU.223-.;2R4V_A:GLU.224-.;2R4V_A:PHE.225-.;2R4V_A:THR.226-.;2R4V_A:HIS.227-.;2R4V_A:THR.228-.;2R4V_A:CYS.229-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 63.93;62.71;62.93;62.36;63.04;61.57;61.53;62.42;61.78;63.45;63.76;62.92;62.35;64.85;69.93;62.95;62.58;62.56;61.28;62.5 63.93000030517578;62.709999084472656;62.93000030517578;62.36000061035156;63.040000915527344;61.56999969482422;61.529998779296875;62.42000198364258;61.78000259399414;63.45000076293945;63.76000213623047;62.92000198364258;62.349998474121094;64.85000610351562;69.93000030517578;62.95000076293945;62.58000183105469;62.560001373291016;61.28000259399414;62.5 35.540000915527344;36.43499946594238;35.76499938964844;36.375;35.14499855041504;36.20000076293945;37.42000198364258;37.470001220703125;37.20000076293945;37.54999923706055;38.14999961853027;37.64499855041504;37.95000076293945;37.5099983215332;37.670000076293945;37.53000068664551;37.60999870300293;37.42000198364258;37.28000259399414;37.375 False 20.0 20.0 0.0 0.1857459545135498 0.3120796680450439 1.85 0.2504 0.2149 2.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.79 6.19 2000.0 1.4694534037816172 37.91826504516602 36.51499938964844 1.85 1.85 2.8 2R4V True 0.0355 False False 2R4V_GSH_B 2r4v 2007-09-02 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 8.0 1.85 2r4v__1__1.A__1.B 2r4v 1 artifact 12 5 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.B A 2 2r4v__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -1.0040499999999999;7.216650000000001;14.9816 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 12 5 1.A_25_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_25_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_27_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_27_type:hydrophobic_contacts;1.A_51_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.D A 3 1.A_27_17;1.A_25_15;1.A_51_41 1.A_25_15;1.A_26_16;1.A_27_17;1.A_37_27;1.A_41_31;1.A_47_37;1.A_48_38;1.A_49_39;1.A_50_40;1.A_51_41;1.A_227_207;1.A_228_208 15.0 3.08 18.0 1.66 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '47', '367', '3545', '117', '116', '285', '285'] ['69.71', '72.99', '58.48', '58.00', '61.97', '53.68', '84.86', '31.32', '66.79', '108.53', '108.12'] ['12.70', '12.75', '29.54', '29.58', '25.05', '8.28', '30.53', '10.17', '19.23', '41.04', '41.10'] ['23.46', '0.42', '0.42', '0.07', '15.34', '4.46', '0.08', '14.08', '28.53', '7.97', '5.33'] ['0.00', '0.44', '2.73', '2.51', '0.00', '0.82', '0.48', '0.00', '0.00', '1.40', '1.75'] ['-86.75', '93.34', '152.94', '-26.97', '-139.85', '119.32', '-177.98', '-94.58', '136.68', '-138.94', '41.92'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.01', '8.95'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'C2,CA2,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['639', '7200', '3342', '366', '303'] ['113.38', '124.09', '111.16', '116.54', '112.74'] ['3.41', '2.27', '2.72', '2.02', '3.47'] ['0.01', '0.00', '0.04', '1.13', '0.03'] ['2.48', '-3.22', '2.35', '2.90', '2.83'] ['121.83', '116.78', '117.57', '122.39', '122.57'] ['OE1', 'SG2'] ['2.52', '2.52'] ['0.67', '0.67'] ['0', '0'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1486706 267 2R4V__C__GSH 0.671 0.278 63.72 1.0 20.0 1.0 A 249.0 C 2.0 . True 0.136;0.105;0.119;0.15;0.174;0.186;0.14;0.134;0.121;0.161;0.112;0.117;0.096;0.138;0.118;0.109 -0.147;0.061;0.369;0.584;0.707;0.581;-0.018;0.652;0.104;0.217;-0.045;0.276;-0.64;-0.118;0.159;-0.072 0.924;0.958;0.941;0.929;0.913;0.875;0.833;0.962;0.954;0.912;0.948;0.943;0.943;0.903;0.943;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.98;34.32;33.28;34.84;35.37;37.44;42.05;42.88;45.62;34.02;33.92;34.14;34.57;34.63;34.44;34.55;33.8;34.2;35.38;35.83;40.79;40.81;38.49;41.7;38.12;39.74;34.82;34.96;35.14;34.36;35.02;34.75;37.05;29.83;36.67;36.89;36.24;34.47;37.23;38.84;39.27;44.89;41.04;36.17;36.44;35.57;35.05;36.86;37.52;38.74;40.2;44.44;34.93;35.19;33.55;34.09;34.73;37.56;39.64;38.25;42.17;33.01;33.85;33.64;32.32;34.16;33.72;34.39;33.83;33.39;35.17;37.21;40.52;40.08;33.66;34.12;33.35;32.69;34.22;34.9;36.89;39.57;38.66;32.58;32.97;32.46;31.75;32.95;35.56;36.71;36.1;32.57;32.43;32.51;31.17;33.19;32.21;33.56;34.21;34.16;33.56;34.65;32.69;33.36;33.33;32.95;33.41;33.98;36.67;42.51;43.04;33.85;34.35;34.02;33.67;35.03;35.22;36.04;37.89;38.14;34.43;35.2;35.04;34.75;36.28;39.63;34.63;34.89;35.01;33.82;34.68;34.84;33.03;35.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;13;9;10;10;10;6;9;10;9;12;10;10;7;9 9;5;12;8;9;9;9;5;8;9;8;11;9;9;6;8 9;5;12;8;9;9;9;5;8;9;8;11;9;9;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2R4V_A:LYS.119-.;2R4V_A:ALA.122-.;2R4V_A:TYR.123-.;2R4V_A:ASN.126-.;2R4V_A:GLN.128-.;2R4V_A:LYS.129-.;2R4V_A:GLU.130-.;2R4V_A:ALA.131-.;2R4V_A:ASN.132-.;2R4V_A:LYS.133-.;2R4V_A:ASN.134-.;2R4V_A:PHE.135-.;2R4V_A:GLU.136-.;2R4V_A:LYS.137-.;2R4V_A:SER.138-.;2R4V_A:LEU.139-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 59.06;60.6;59.24;59.4;60.05;60.37;61.38;62.24;63.25;64.63;65.74;66.85;69.42;67.16;70.2;65.98;65.23;64.59;63.93;64.99 59.060001373291016;60.599998474121094;59.2400016784668;59.400001525878906;60.04999923706055;60.369998931884766;61.380001068115234;62.2400016784668;63.25;64.62999725341797;65.73999786376953;66.85000610351562;69.41999816894531;67.15999603271484;70.19999694824219;65.9800033569336;65.22999572753906;64.58999633789062;63.93000030517578;64.98999786376953 42.76499938964844;52.079999923706055;59.060001373291016;59.060001373291016;59.060001373291016;40.43000030517578;35.189998626708984;35.189998626708984;36.170000076293945;34.64999771118164;34.69999885559082;36.44000244140625;36.57500076293945;34.43000030517578;34.279998779296875;38.03499984741211;59.2400016784668;59.060001373291016;59.2400016784668;52.079999923706055 False 20.0 20.0 0.0 0.1140570640563964 0.3120796680450439 1.85 0.2504 0.2149 2.73 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.79 6.19 2000.0 1.4694534037816172 37.91826504516602 36.51499938964844 1.85 1.85 2.8 2R4V True 0.0355 False False 2R4V_GSH_C 2r4v 2007-09-02 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 8.0 1.85 2r4v__1__1.A__1.C 2r4v 1 artifact 7 4 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.C A 2 2r4v__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 32.4023;32.19225;10.383600000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 7 4 1.A_134_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_134_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_131_type:hydrophobic_contacts;1.A_128_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.A A 1 247 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__O15247 1.D A 3 1.A_134_114;1.A_131_111;1.A_128_108 1.A_126_106;1.A_128_108;1.A_130_110;1.A_131_111;1.A_134_114;1.A_135_115;1.A_138_118 13.0 3.18 18.0 2.51 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['439', '439', '47', '117', '116', '1178', '1624', '285', '285'] ['67.92', '70.56', '51.39', '25.90', '41.96', '29.19', '33.08', '79.46', '80.12'] ['26.71', '26.55', '9.77', '11.64', '31.70', '7.43', '6.07', '11.82', '12.54'] ['1.64', '1.09', '15.06', '8.37', '11.15', '2.28', '4.04', '0.37', '0.26'] ['2.51', '2.28', '0.00', '1.71', '0.00', '0.25', '0.37', '0.70', '0.70'] ['28.39', '-153.78', '110.61', '88.88', '-81.30', '-144.72', '38.79', '-92.84', '86.24'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.01'] ['8.53', '2.99', '9.43'] ['1.40', '1.56', '1.42'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '93', '639', '471', '3342', '34', '85', '34', '303', '9832'] ['110.17', '110.30', '113.38', '115.83', '111.16', '111.28', '109.76', '114.19', '112.74', '123.30'] ['2.62', '2.38', '3.41', '1.73', '2.72', '1.43', '2.06', '1.12', '3.47', '2.49'] ['4.41', '2.09', '0.03', '0.05', '2.12', '3.48', '1.23', '3.41', '0.02', '0.00'] ['3.88', '3.23', '2.66', '2.31', '4.34', '4.55', '4.21', '5.25', '2.25', '-2.13'] ['120.33', '117.99', '122.43', '119.84', '122.98', '117.78', '118.45', '120.10', '120.57', '118.00'] ['HG12'] ['1.66'] ['0.59'] ['1'] yes ['CA2', 'CA1'] ['PLANAR', 'PLANAR'] Fail GSH -1489206 43 2GDR__H__GSH 0.969 0.111 32.35 1.0 20.0 1.0 B 224.0 H 2.0 . True 0.099;0.096;0.092;0.127;0.095;0.105;0.1;0.14;0.11;0.093;0.095;0.11;0.136;0.08;0.089;0.096;0.125;0.089;0.122;0.065;0.125;0.135;0.107;0.133;0.111;0.104;0.09;0.118;0.099;0.112;0.099;0.117;0.111;0.107;0.122;0.096;0.104;0.115;0.101;0.135;0.102;0.094;0.114;0.141;0.15;0.216;0.113;0.1;0.118;0.675 -0.654;-0.524;-0.585;-0.023;-0.463;-0.292;-0.764;-0.109;-0.163;-0.522;-0.463;-0.144;0.349;-0.671;-0.375;-0.446;-0.071;-0.511;-0.034;-1.027;-0.071;0.351;-0.258;-0.396;-0.142;-0.397;-0.485;0.046;-0.395;-0.236;-0.336;0.265;-0.157;-0.668;0.113;-0.389;-0.225;-0.268;-0.554;0.141;-0.344;-0.48;-0.169;-0.286;0.477;1.977;-0.099;-0.478;0.087;nan 0.986;0.99;0.99;0.989;0.991;0.987;0.979;0.932;0.97;0.979;0.977;0.962;0.96;0.979;0.989;0.984;0.982;0.986;0.976;0.955;0.96;0.946;0.925;0.952;0.972;0.985;0.974;0.978;0.984;0.975;0.981;0.983;0.986;0.985;0.989;0.991;0.991;0.985;0.983;0.984;0.991;0.981;0.975;0.956;0.939;0.905;0.979;0.974;0.959;0.633 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 18.16;18.75;18.33;18.19;20.96;25.86;26.45;28.77;25.6;17.41;19.0;20.69;21.61;18.74;18.45;15.51;18.71;19.99;21.05;20.34;19.85;22.92;26.6;27.45;26.18;28.35;27.52;28.19;19.28;20.77;21.08;21.99;17.89;17.61;19.98;13.85;22.61;23.07;24.23;25.31;23.01;24.6;23.66;25.03;24.57;23.04;25.33;25.73;26.08;27.04;27.93;27.3;25.41;26.02;26.35;25.58;27.0;36.64;36.53;35.98;35.52;36.21;39.31;39.67;41.8;41.89;40.61;42.38;25.32;24.4;24.59;22.37;24.56;25.71;24.52;28.59;25.94;27.41;27.59;25.67;25.09;26.48;28.65;28.36;26.64;27.28;27.09;28.11;27.1;27.99;29.19;30.51;29.89;32.05;32.47;34.03;30.96;28.99;33.61;34.8;35.45;36.6;34.97;35.38;35.39;34.21;33.52;32.75;33.98;30.46;28.89;27.46;26.38;27.9;26.98;26.61;24.87;24.46;26.77;30.63;23.19;23.71;24.2;23.63;22.98;26.42;23.6;23.25;23.74;25.81;23.24;22.2;23.99;25.07;22.27;22.86;23.47;22.94;22.44;21.89;20.45;34.9;37.13;39.33;39.47;37.05;35.11;34.83;41.78;43.76;44.25;43.31;44.68;46.0;45.51;47.47;44.94;45.21;46.66;47.59;41.68;40.44;38.24;38.71;47.17;47.09;47.58;46.53;47.71;48.31;49.07;49.98;50.07;49.0;48.31;49.92;49.87;50.47;50.46;49.34;48.96;49.09;50.35;49.81;41.49;39.22;38.57;39.21;37.33;34.63;34.65;33.19;34.92;33.55;34.54;35.09;32.85;31.48;31.2;29.69;29.07;27.49;25.53;25.81;32.62;32.09;31.76;31.3;33.2;30.2;28.98;28.59;29.54;27.37;26.64;25.84;26.06;27.35;27.29;27.63;26.65;27.66;27.76;27.19;26.89;26.47;26.34;25.56;26.17;27.09;27.5;26.55;26.24;25.54;25.4;25.29;24.14;24.91;26.17;24.97;24.81;24.63;23.79;24.24;23.63;21.84;21.76;20.53;19.72;20.01;22.34;19.86;20.8;19.66;20.6;19.42;19.98;19.14;20.63;18.41;17.95;20.03;17.99;18.02;17.49;18.03;19.06;19.41;19.8;19.61;18.27;19.33;19.06;17.16;16.61;16.36;18.91;16.16;17.4;18.28;19.92;16.42;16.32;18.89;15.61;19.73;19.21;18.54;19.61;17.34;15.31;14.9;15.64;20.98;21.74;22.5;24.82;19.43;19.9;20.96;15.57;22.55;23.43;24.4;25.53;23.02;24.99;24.95;24.82;26.14;25.36;23.36;23.13;33.38;34.27;35.31;36.17;35.6;35.55;36.49;35.54;35.17;35.81;35.74;36.72;35.87;35.71;38.57;41.3;41.78;42.85;43.83;41.18;44.19;45.83;46.8;43.63;47.95;54.24;57.41;60.17;60.68;57.84;59.14;59.78;59.53;60.37;59.17;59.21;20.72;22.44;22.8;24.46;22.92;21.14;23.29;24.68;24.12;24.15;25.78;24.72;26.92;25.46;25.97;25.34;24.61;23.66;22.48;36.14;37.83;40.98;40.94;37.22;37.73;39.14;37.34;39.16;37.95;36.21;35.93;35.15;35.41;35.02;35.35;35.91;36.77;36.42;37.23;37.15;36.12;35.22;36.15;36.94;37.09;37.49;36.69;36.37;36.36;35.29;35.16;35.0;36.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;7;7;10;12;13;13;7;8;5;6;7;7;9;8;8;9;9;6;7;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_A:GLN.96-.;2GDR_A:ASN.99-.;2GDR_A:PHE.100-.;2GDR_A:ILE.101-.;2GDR_A:SER.102-.;2GDR_A:SER.103-.;2GDR_A:GLU.104-.;2GDR_A:ARG.132-.;2GDR_B:TYR.4-.;2GDR_B:TYR.5-.;2GDR_B:SER.6-.;2GDR_B:PRO.7-.;2GDR_B:GLY.8-.;2GDR_B:ALA.9-.;2GDR_B:CYS.10-.;2GDR_B:SER.11-.;2GDR_B:LEU.12-.;2GDR_B:PRO.14-.;2GDR_B:VAL.30-.;2GDR_B:ASP.31-.;2GDR_B:LEU.32-.;2GDR_B:ALA.33-.;2GDR_B:SER.34-.;2GDR_B:LYS.35-.;2GDR_B:TYR.43-.;2GDR_B:ASN.47-.;2GDR_B:ALA.49-.;2GDR_B:GLY.50-.;2GDR_B:TYR.51-.;2GDR_B:VAL.52-.;2GDR_B:PRO.53-.;2GDR_B:CYS.54-.;2GDR_B:THR.64-.;2GDR_B:GLU.65-.;2GDR_B:GLY.66-.;2GDR_B:PRO.67-.;2GDR_B:ALA.68-.;2GDR_B:ILE.69-.;2GDR_B:LEU.98-.;2GDR_B:ILE.101-.;2GDR_B:SER.102-.;2GDR_B:SER.103-.;2GDR_B:HIS.106-.;2GDR_B:LYS.107-.;2GDR_B:SER.110-.;2GDR_B:PHE.113-.;2GDR_B:TYR.157-.;2GDR_B:VAL.160-.;2GDR_B:TRP.164-.;2GDR_I:GSH..-. 20.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 26.46;28.6;27.32;28.45;29.66;27.18;27.86;28.71;28.32;31.35;32.89;32.26;29.38;34.58;38.06;35.62;38.11;40.11;41.68;40.43 26.459999084472656;28.600000381469727;27.31999969482422;28.44999885559082;29.65999984741211;27.18000030517578;27.85999870300293;28.71000099182129;28.31999969482422;31.349998474121094;32.88999938964844;32.26000213623047;29.3799991607666;34.58000183105469;38.060001373291016;35.619998931884766;38.1099967956543;40.1099967956543;41.68000030517578;40.43000030517578 25.655000686645508;25.755001068115234;25.290000915527344;24.869998931884766;24.429999351501465;26.549999237060547;27.0;27.85999870300293;30.630001068115234;27.899999618530273;28.989999771118164;29.540000915527344;29.540000915527344;32.26000213623047;32.61000061035156;31.760000228881836;32.57500076293945;34.790000915527344;35.454999923706055;36.529998779296875 False 20.0 20.0 0.0 0.4489085674285888 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_H 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__1__1.A_1.B__1.H_1.I 2gdr 1 artifact 42 20 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.H;1.I B;B 2;2 2gdr__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -23.147650000000002;-6.312849999999999;-4.876999999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 14 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.I;1.Q B;B 2;3 1.B_106_105;1.B_66_65;1.B_52_51;1.B_35_34;1.B_51_50;1.B_107_106;1.B_102_101;1.B_65_64;1.A_99_98;1.A_103_102;1.A_104_103 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_33_32;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 15.0 1.38 18.0 1.25 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.61'] ['49.81'] ['0.28'] ['4.73'] ['-24.35'] ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['4.02', '-2.93'] ['1.35', '1.20'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.37', '0.04'] ['-3.09', '2.01'] ['110.72', '119.71'] ['SG2'] ['3.10'] ['0.47'] ['230'] Some GSH -1489207 44 2GDR__I__GSH 0.633 0.675 36.23 0.5 20.0 1.0 B 225.0 I 2.0 . True 0.1;0.095;0.11;0.136;0.08;0.089;0.096;0.125;0.125;0.099;0.112;0.102;0.116;0.114;0.141;0.133;0.137;0.15;0.15;0.159;0.216;0.206;0.113;0.132;0.1;0.117;0.129;0.117;0.118;0.167;0.092;0.173;0.135;0.142;0.113;0.111;0.111 -0.764;-0.463;-0.144;0.349;-0.671;-0.375;-0.446;-0.071;-0.071;-0.395;-0.236;-0.344;-0.252;-0.169;-0.286;0.186;0.345;0.477;0.557;0.615;1.977;1.222;-0.099;0.242;-0.478;-0.135;0.01;0.029;0.087;0.768;-0.448;1.169;0.228;0.272;-0.587;-0.353;nan 0.979;0.977;0.962;0.96;0.979;0.989;0.984;0.982;0.96;0.984;0.975;0.991;0.978;0.975;0.956;0.962;0.964;0.939;0.959;0.956;0.905;0.917;0.979;0.968;0.974;0.969;0.97;0.922;0.959;0.931;0.959;0.933;0.884;0.965;0.972;0.941;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.08;27.04;27.93;27.3;25.41;26.02;26.35;25.58;27.0;29.89;32.05;32.47;34.03;30.96;28.99;33.61;34.8;35.45;36.6;34.97;35.38;35.39;34.21;33.52;32.75;33.98;30.46;28.89;27.46;26.38;27.9;26.98;26.61;24.87;24.46;26.77;30.63;23.19;23.71;24.2;23.63;22.98;26.42;23.6;23.25;23.74;25.81;23.24;22.2;23.99;25.07;44.94;45.21;46.66;47.59;41.68;40.44;38.24;38.71;27.37;26.64;25.84;26.06;27.35;27.29;27.63;26.65;27.66;27.76;27.19;26.89;26.47;26.34;25.56;26.17;27.09;27.5;26.55;22.55;23.43;24.4;25.53;23.02;24.99;30.02;30.17;31.79;31.45;28.7;28.38;28.95;29.09;33.38;34.27;35.31;36.17;35.6;35.55;36.49;35.54;35.17;35.81;35.74;36.72;35.87;35.71;38.57;41.3;41.78;42.85;43.83;35.85;36.15;36.73;36.4;35.38;31.76;36.74;36.59;38.4;38.73;33.78;32.76;30.36;33.21;30.2;31.69;30.47;41.18;44.19;45.83;46.8;43.63;47.95;46.89;46.84;47.94;47.62;46.83;46.82;46.93;48.92;50.36;52.07;52.37;50.16;49.89;47.0;50.24;54.24;57.41;60.17;60.68;57.84;59.14;59.78;59.53;60.37;59.17;59.21;62.97;65.51;67.42;68.2;65.55;65.75;65.11;65.91;20.72;22.44;22.8;24.46;22.92;21.14;23.29;24.68;24.12;24.15;25.78;24.72;25.65;27.89;27.85;27.38;29.43;32.0;31.51;32.82;31.08;33.1;30.55;26.92;25.46;25.97;25.34;24.61;23.66;22.48;26.59;27.11;27.13;26.33;26.29;26.53;27.52;27.2;27.5;29.75;29.87;25.81;24.62;23.3;24.21;31.64;32.53;34.76;36.35;36.14;37.83;40.98;40.94;37.22;37.73;39.14;37.34;39.16;37.95;36.21;35.93;35.15;35.41;43.77;47.01;48.43;49.58;47.55;50.06;49.22;50.21;50.98;51.0;50.28;51.87;52.63;52.6;52.93;54.66;57.58;58.73;59.05;60.24;59.2;59.95;59.25;51.97;50.79;51.19;50.11;49.42;46.32;48.49;28.84;28.66;29.01;29.33;29.34;28.12;26.74;29.73;32.3;33.58;35.12;35.99;33.67;33.84;34.32;33.45;35.04;42.52;43.79;45.12;44.7;42.1;42.02;40.41;39.9;26.46;28.6;27.32;28.45;29.66;27.18;27.86;28.71;28.32;31.35;32.89;32.26;29.38;34.58;38.06;35.62;38.11;40.11;41.68;40.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;8;5;6;7;7;9;9;13;8;7;9;11;10;7;12;7;8;9;12;9;13;12;8;8;9;5;15;7;6;13;8;9;10;9;20 9;6;7;4;5;6;6;8;8;12;7;6;8;10;9;6;11;6;7;8;11;8;12;11;7;7;8;4;14;6;5;12;7;8;9;8;20 9;6;7;4;5;6;6;8;8;12;7;6;8;10;9;6;11;6;7;8;11;8;12;11;7;7;8;4;14;6;5;12;7;8;9;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_A:GLU.104-.;2GDR_B:SER.6-.;2GDR_B:PRO.7-.;2GDR_B:GLY.8-.;2GDR_B:ALA.9-.;2GDR_B:CYS.10-.;2GDR_B:SER.11-.;2GDR_B:LEU.12-.;2GDR_B:LEU.32-.;2GDR_B:TYR.51-.;2GDR_B:VAL.52-.;2GDR_B:SER.102-.;2GDR_B:LEU.105-.;2GDR_B:HIS.106-.;2GDR_B:LYS.107-.;2GDR_B:SER.108-.;2GDR_B:PHE.109-.;2GDR_B:SER.110-.;2GDR_B:PRO.111-.;2GDR_B:LEU.112-.;2GDR_B:PHE.113-.;2GDR_B:ASN.114-.;2GDR_B:TYR.157-.;2GDR_B:PHE.159-.;2GDR_B:VAL.160-.;2GDR_B:VAL.161-.;2GDR_B:LEU.162-.;2GDR_B:GLY.163-.;2GDR_B:TRP.164-.;2GDR_B:SER.165-.;2GDR_B:ALA.166-.;2GDR_B:TYR.167-.;2GDR_B:VAL.168-.;2GDR_B:LEU.195-.;2GDR_B:GLU.198-.;2GDR_B:LEU.200-.;2GDR_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 20.0 False 35.02;35.35;35.91;36.77;36.42;37.23;37.15;36.12;35.22;36.15;36.94;37.09;37.49;36.69;36.37;36.36;35.29;35.16;35.0;36.88 35.02000045776367;35.349998474121094;35.90999984741211;36.77000045776367;36.42000198364258;37.22999954223633;37.14999771118164;36.119998931884766;35.220001220703125;36.14999771118164;36.94000244140625;37.09000015258789;37.4900016784668;36.689998626708984;36.369998931884766;36.36000061035156;35.290000915527344;35.15999984741211;35.0;36.880001068115234 36.13999938964844;36.599998474121094;36.94000244140625;39.14999961853027;36.14999771118164;36.14499855041504;35.290000915527344;35.90999984741211;36.72999954223633;35.54999923706055;36.364999771118164;36.13999938964844;36.119998931884766;36.28499984741211;35.39999961853027;36.189998626708984;36.14999771118164;36.28499984741211;36.369998931884766;36.14999771118164 True 20.0 20.0 0.0 0.3495388031005859 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False False 2GDR_GSH_I 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__1__1.A_1.B__1.H_1.I 2gdr 1 artifact 42 20 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.H;1.I B;B 2;2 2gdr__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -18.226900000000004;-8.679150000000002;-11.286150000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 6 1.B_7_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_8_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_106_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_164_type:hydrophobic_contacts;1.B_107_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.B B 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.H;1.Q B;B 2;3 1.B_8_7;1.B_106_105;1.B_164_163;1.B_7_6;1.B_107_106 1.B_6_5;1.B_7_6;1.B_8_7;1.B_9_8;1.B_10_9;1.B_32_31;1.B_106_105;1.B_107_106;1.B_109_108;1.B_110_109;1.B_111_110;1.B_113_112;1.B_160_159;1.B_163_162;1.B_164_163;1.B_167_166;1.B_200_199 15.0 2.09 18.0 1.56 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '367', '89', '89', '117', '116'] ['78.11', '82.08', '47.43', '104.20', '111.17', '49.20', '69.14'] ['16.66', '16.70', '21.19', '33.69', '35.04', '18.57', '23.75'] ['33.51', '1.50', '7.51', '24.34', '32.62', '28.30', '23.28'] ['0.00', '0.59', '0.54', '0.00', '0.00', '0.00', '0.00'] ['101.64', '-79.31', '-97.22', '-170.21', '2.14', '-18.20', '-141.93'] ['CB1,CA1', 'O11,C1', 'O12,C1', 'CA3,C3', 'O31,C3', 'O32,C3'] ['31', '7201', '7199', '303', '9832', '9831'] ['1.53', '1.22', '1.30', '1.51', '1.22', '1.30'] ['0.02', '0.03', '0.03', '0.02', '0.03', '0.03'] ['0.03', '0.00', '0.00', '0.00', '0.00', '0.00'] ['-3.22', '3.68', '-2.31', '-2.43', '3.48', '-4.04'] ['1.46', '1.33', '1.23', '1.45', '1.33', '1.17'] ['O12,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '2669', '471', '366', '1637', '34', '241'] ['113.38', '122.02', '115.83', '116.54', '122.99', '114.19', '113.06'] ['3.41', '1.83', '1.73', '2.02', '2.15', '1.12', '3.08'] ['0.02', '0.04', '0.11', '0.29', '0.03', '0.18', '1.61'] ['2.28', '-2.11', '2.58', '2.48', '-2.04', '-2.60', '-2.36'] ['121.15', '118.16', '120.31', '121.55', '118.62', '111.27', '105.79'] ['HB12', 'HB12', 'HG12', 'HG12', 'HG12', 'O2', 'O2', 'O2', 'N1', 'CB1', 'CB1', 'O32', 'CG1', 'CG1', 'CG1', 'CG1', 'HN12', 'HN12', 'HA32', 'C2', 'HG13', 'HG13', 'HN3', 'HB23'] ['2.02', '1.50', '1.72', '1.55', '2.20', '1.56', '2.37', '2.69', '1.88', '2.65', '2.74', '2.07', '2.38', '2.65', '2.18', '2.86', '1.55', '1.70', '2.34', '2.95', '2.38', '1.70', '1.61', '1.61'] ['0.95', '0.76', '0.88', '0.71', '0.51', '0.88', '0.76', '0.45', '0.87', '0.79', '0.50', '0.73', '0.71', '0.60', '0.56', '0.43', '0.70', '0.42', '0.62', '0.49', '0.45', '0.42', '0.41', '0.41'] ['2', '25', '6', '30', '159', '7', '23', '257', '9', '16', '169', '28', '33', '74', '112', '300', '37', '318', '62', '183', '259', '318', '338', '338'] yes 0.0 22.0 Some GSH -1489208 45 2GDR__K__GSH 0.973 0.104 28.08 1.0 20.0 1.0 D 224.0 K 2.0 . True 0.103;0.104;0.116;0.128;0.108;0.102;0.101;0.144;0.122;0.102;0.093;0.087;0.108;0.101;0.086;0.105;0.109;0.101;0.118;0.081;0.123;0.105;0.1;0.118;0.108;0.114;0.109;0.096;0.107;0.113;0.093;0.117;0.124;0.099;0.102;0.094;0.097;0.103;0.093;0.119;0.106;0.125;0.095;0.156;0.104;0.171;0.108;0.089;0.1;0.096;0.313 -0.595;-0.397;-0.089;-0.002;-0.241;-0.344;-0.75;-0.05;0.091;-0.332;-0.497;-0.546;-0.123;-0.281;-0.444;-0.292;-0.393;-0.301;-0.115;-0.784;-0.111;-0.206;-0.378;-0.601;-0.205;-0.238;-0.132;-0.325;-0.226;-0.216;-0.441;0.265;0.083;-0.777;-0.224;-0.424;-0.355;-0.514;-0.716;-0.186;-0.275;0.05;-0.487;-0.081;-0.309;1.048;-0.205;-0.7;-0.478;-0.416;nan 0.992;0.994;0.981;0.987;0.993;0.989;0.984;0.945;0.981;0.987;0.986;0.978;0.965;0.983;0.993;0.976;0.988;0.98;0.984;0.964;0.969;0.974;0.973;0.975;0.982;0.989;0.971;0.98;0.98;0.985;0.979;0.989;0.985;0.987;0.984;0.984;0.992;0.99;0.988;0.976;0.986;0.98;0.98;0.954;0.979;0.953;0.96;0.984;0.972;0.977;0.847 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 17.71;18.14;18.25;18.06;16.31;16.85;17.27;17.64;19.0;17.32;18.29;17.56;17.37;18.59;20.21;17.35;20.41;17.59;17.51;16.29;16.66;19.12;19.43;17.65;20.3;18.32;20.0;18.6;15.88;15.74;16.26;18.44;13.28;12.17;14.13;12.61;19.11;20.14;21.38;21.0;20.64;24.08;22.22;23.94;23.83;23.48;24.09;24.81;24.61;24.54;24.28;26.65;26.29;24.81;25.56;25.35;26.45;27.82;28.03;27.08;26.94;29.32;33.95;33.85;35.47;36.69;35.18;39.45;20.57;20.7;21.29;20.41;22.02;21.38;20.38;20.83;20.32;20.6;19.76;22.48;22.21;22.96;23.54;23.04;22.68;24.31;24.29;24.98;24.25;24.76;24.85;26.72;24.89;26.36;27.7;27.25;27.67;26.85;27.87;28.19;28.66;28.9;27.89;27.6;26.41;27.3;26.17;27.07;28.15;26.86;24.89;24.38;23.28;23.62;24.3;24.33;23.21;22.29;25.07;27.86;23.23;22.84;23.43;25.68;20.05;20.45;24.4;23.71;22.63;23.99;23.42;22.42;24.0;23.97;18.67;18.43;18.14;17.46;17.77;20.1;17.63;24.51;23.53;25.56;25.77;20.8;20.59;19.93;27.35;29.41;30.21;30.21;32.13;34.08;36.22;35.09;30.31;31.44;32.59;33.34;30.81;30.35;31.04;28.92;33.98;33.81;33.62;33.33;35.69;33.77;33.55;33.62;36.18;31.04;30.58;32.47;32.53;33.12;33.54;32.41;30.5;30.18;30.39;30.64;28.57;27.38;27.26;28.04;25.84;24.37;21.57;24.19;20.72;20.65;19.14;17.62;21.99;21.32;23.26;24.9;17.62;16.38;14.77;13.9;25.08;25.27;25.89;26.33;28.15;25.71;26.47;27.25;28.36;26.94;24.04;23.6;22.65;25.17;24.71;26.44;24.62;25.86;25.79;26.64;26.98;23.6;23.52;24.95;25.79;23.18;21.86;22.16;26.83;26.8;26.04;26.51;27.04;25.01;25.94;24.39;22.49;22.5;23.07;21.06;19.16;18.05;18.08;18.04;16.59;17.04;17.34;16.18;19.49;19.75;20.45;20.32;19.91;21.49;21.65;17.38;20.34;20.36;18.1;17.34;16.89;17.31;15.8;16.01;16.71;15.92;13.27;15.71;17.65;15.92;16.05;17.05;16.26;15.24;14.16;15.26;15.71;12.83;11.04;12.19;7.39;20.47;20.47;19.96;18.77;18.4;19.54;18.49;19.13;21.76;21.76;22.08;23.15;20.69;17.29;21.33;14.62;22.72;23.96;24.56;24.98;24.92;24.75;23.03;24.47;26.2;26.73;23.07;23.68;28.94;29.79;30.91;31.78;29.65;30.78;30.8;31.58;29.63;28.38;31.44;31.82;32.12;31.5;32.75;36.34;36.18;35.08;34.09;33.11;34.13;35.04;34.67;34.15;35.67;45.1;48.25;50.54;50.68;48.13;47.6;47.18;48.36;47.0;48.84;47.27;23.24;21.39;22.0;23.01;20.22;22.27;23.74;21.58;23.07;21.3;24.38;23.54;25.29;24.48;24.51;24.1;24.13;22.25;21.34;23.42;22.06;24.14;22.45;22.58;20.05;22.23;30.33;31.03;31.69;29.21;31.16;31.96;30.76;31.83;32.67;31.98;32.32;29.49;29.82;30.35;36.88;35.41;36.29;37.21;36.22;35.38;34.8;35.46;37.18;35.41;34.34;33.52;32.74;33.63;33.73;33.33;32.95;33.02;34.88;32.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;7;7;10;12;13;13;7;8;5;6;7;7;9;8;8;9;9;6;7;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;8;15;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;7;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_C:GLN.96-.;2GDR_C:ASN.99-.;2GDR_C:PHE.100-.;2GDR_C:ILE.101-.;2GDR_C:SER.102-.;2GDR_C:SER.103-.;2GDR_C:GLU.104-.;2GDR_C:ARG.132-.;2GDR_D:TYR.4-.;2GDR_D:TYR.5-.;2GDR_D:SER.6-.;2GDR_D:PRO.7-.;2GDR_D:GLY.8-.;2GDR_D:ALA.9-.;2GDR_D:CYS.10-.;2GDR_D:SER.11-.;2GDR_D:LEU.12-.;2GDR_D:PRO.14-.;2GDR_D:VAL.30-.;2GDR_D:ASP.31-.;2GDR_D:LEU.32-.;2GDR_D:ALA.33-.;2GDR_D:SER.34-.;2GDR_D:LYS.35-.;2GDR_D:TYR.43-.;2GDR_D:ASN.47-.;2GDR_D:ALA.49-.;2GDR_D:GLY.50-.;2GDR_D:TYR.51-.;2GDR_D:VAL.52-.;2GDR_D:PRO.53-.;2GDR_D:CYS.54-.;2GDR_D:THR.64-.;2GDR_D:GLU.65-.;2GDR_D:GLY.66-.;2GDR_D:PRO.67-.;2GDR_D:ALA.68-.;2GDR_D:ILE.69-.;2GDR_D:LEU.98-.;2GDR_D:ILE.101-.;2GDR_D:SER.102-.;2GDR_D:SER.103-.;2GDR_D:HIS.106-.;2GDR_D:LYS.107-.;2GDR_D:SER.110-.;2GDR_D:PHE.113-.;2GDR_D:TYR.157-.;2GDR_D:VAL.160-.;2GDR_D:VAL.161-.;2GDR_D:TRP.164-.;2GDR_L:GSH..-. 20.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 18.05;20.11;20.2;19.49;24.0;19.01;19.65;22.48;23.39;24.82;27.9;30.97;30.81;28.48;31.36;33.08;38.1;41.48;44.74;43.57 18.049999237060547;20.110000610351562;20.200000762939453;19.489999771118164;24.0;19.010000228881836;19.649999618530273;22.479999542236328;23.389999389648438;24.81999969482422;27.899999618530273;30.969999313354492;30.809999465942383;28.479999542236328;31.35999870300293;33.08000183105469;38.099998474121094;41.480003356933594;44.7400016784668;43.56999969482422 23.71500015258789;23.940000534057617;23.520000457763672;22.954999923706055;23.109999656677246;24.869999885559082;24.81999969482422;26.44499969482422;27.85999870300293;26.64000129699707;26.85499858856201;26.799999237060547;25.940000534057617;27.460000038146973;28.3799991607666;28.1299991607666;28.41999912261963;30.21000099182129;30.64000129699707;30.44499969482422 False 20.0 20.0 0.0 0.4473903179168701 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_K 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__2__1.C_1.D__1.K_1.L 2gdr 2 artifact 38 16 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.K;1.L D;D 2;2 2gdr__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -16.19675;-42.2569;39.70385 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 24 13 1.C_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.D_51_type:hydrophobic_contacts;1.D_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.D_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.S;1.L D;D 3;2 1.D_106_105;1.D_66_65;1.D_52_51;1.D_35_34;1.D_51_50;1.D_107_106;1.D_102_101;1.D_65_64;1.C_99_98;1.C_103_102;1.C_104_103 1.C_99_98;1.C_100_99;1.C_103_102;1.C_104_103;1.D_9_8;1.D_10_9;1.D_11_10;1.D_32_31;1.D_33_32;1.D_35_34;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_64_63;1.D_65_64;1.D_66_65;1.D_67_66;1.D_102_101;1.D_106_105;1.D_107_106;1.D_110_109;1.D_157_156;1.D_164_163 15.0 1.28 18.0 1.43 23.0 ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.80', '-2.62'] ['1.34', '1.21'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.15', '0.00', '1.25', '0.21'] ['2.07', '-2.11', '-3.87', '2.12'] ['120.44', '119.29', '109.84', '120.12'] ['O31'] ['2.08'] ['0.54'] ['129'] Some GSH -1489209 46 2GDR__L__GSH 0.847 0.313 34.76 0.5 20.0 1.0 D 225.0 L 2.0 . True 0.101;0.093;0.087;0.108;0.101;0.086;0.105;0.123;0.118;0.107;0.113;0.139;0.095;0.156;0.131;0.148;0.104;0.123;0.147;0.171;0.179;0.108;0.089;0.1;0.095;0.096;0.287;0.156;0.161;0.104 -0.75;-0.497;-0.546;-0.123;-0.281;-0.444;-0.292;-0.111;-0.601;-0.226;-0.216;0.212;-0.487;-0.081;0.152;0.572;-0.309;0.084;0.373;1.048;0.794;-0.205;-0.7;-0.478;-0.342;-0.416;3.579;0.651;0.655;nan 0.984;0.986;0.978;0.965;0.983;0.993;0.976;0.969;0.975;0.98;0.985;0.981;0.98;0.954;0.961;0.969;0.979;0.966;0.975;0.953;0.915;0.96;0.984;0.972;0.973;0.977;0.885;0.959;0.927;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.61;24.54;24.28;26.65;26.29;24.81;25.56;25.35;26.45;24.89;26.36;27.7;27.25;27.67;26.85;27.87;28.19;28.66;28.9;27.89;27.6;26.41;27.3;26.17;27.07;28.15;26.86;24.89;24.38;23.28;23.62;24.3;24.33;23.21;22.29;25.07;27.86;23.23;22.84;23.43;25.68;20.05;20.45;30.31;31.44;32.59;33.34;30.81;30.35;31.04;28.92;32.47;32.53;33.12;33.54;32.41;30.5;30.18;30.39;30.64;26.94;24.04;23.6;22.65;25.17;24.71;26.44;24.62;25.86;25.79;26.64;26.98;23.6;23.52;24.95;25.79;23.18;21.86;22.16;28.48;29.09;29.35;30.07;29.14;29.49;28.37;29.37;28.94;29.79;30.91;31.78;29.65;30.78;30.8;31.58;29.63;28.38;31.44;31.82;32.12;31.5;32.75;36.34;36.18;35.08;34.09;31.81;32.13;32.29;32.15;34.12;35.39;32.83;32.89;32.92;33.29;32.95;33.37;33.01;34.59;34.62;35.22;35.63;33.11;34.13;35.04;34.67;34.15;35.67;36.04;36.95;38.57;39.03;36.35;35.75;36.41;39.75;40.54;41.89;41.77;39.58;38.82;38.57;38.13;45.1;48.25;50.54;50.68;48.13;47.6;47.18;48.36;47.0;48.84;47.27;54.56;58.31;59.99;60.7;59.7;61.23;61.93;61.17;23.24;21.39;22.0;23.01;20.22;22.27;23.74;21.58;23.07;21.3;24.38;23.54;25.29;24.48;24.51;24.1;24.13;22.25;21.34;23.42;22.06;24.14;22.45;22.58;20.05;22.23;28.4;29.39;29.79;30.91;30.33;31.03;31.69;29.21;31.16;31.96;30.76;31.83;32.67;31.98;32.32;29.49;29.82;30.35;49.48;51.55;51.09;51.17;56.52;62.33;64.73;63.77;66.39;65.44;67.02;68.32;50.99;51.42;51.46;49.95;51.22;50.23;51.26;41.61;42.59;45.22;46.21;39.23;34.82;31.69;34.87;18.05;20.11;20.2;19.49;24.0;19.01;19.65;22.48;23.39;24.82;27.9;30.97;30.81;28.48;31.36;33.08;38.1;41.48;44.74;43.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;8;5;6;7;7;9;10;13;8;9;11;10;7;12;7;8;9;12;9;13;8;8;5;15;13;8;9;20 9;6;7;4;5;6;6;8;9;12;7;8;10;9;6;11;6;7;8;11;8;12;7;7;4;14;12;7;8;20 9;6;7;4;5;6;6;8;9;12;7;8;10;9;6;11;6;7;8;11;8;12;7;7;4;14;12;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_C:GLU.104-.;2GDR_D:SER.6-.;2GDR_D:PRO.7-.;2GDR_D:GLY.8-.;2GDR_D:ALA.9-.;2GDR_D:CYS.10-.;2GDR_D:SER.11-.;2GDR_D:LEU.32-.;2GDR_D:LYS.35-.;2GDR_D:TYR.51-.;2GDR_D:VAL.52-.;2GDR_D:LEU.105-.;2GDR_D:HIS.106-.;2GDR_D:LYS.107-.;2GDR_D:SER.108-.;2GDR_D:PHE.109-.;2GDR_D:SER.110-.;2GDR_D:PRO.111-.;2GDR_D:LEU.112-.;2GDR_D:PHE.113-.;2GDR_D:ASN.114-.;2GDR_D:TYR.157-.;2GDR_D:VAL.160-.;2GDR_D:VAL.161-.;2GDR_D:GLY.163-.;2GDR_D:TRP.164-.;2GDR_D:TYR.167-.;2GDR_D:VAL.168-.;2GDR_D:LEU.200-.;2GDR_K:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 20.0 False 36.88;35.41;36.29;37.21;36.22;35.38;34.8;35.46;37.18;35.41;34.34;33.52;32.74;33.63;33.73;33.33;32.95;33.02;34.88;32.73 36.880001068115234;35.40999984741211;36.290000915527344;37.209999084472656;36.220001220703125;35.380001068115234;34.79999923706055;35.46000289916992;37.18000030517578;35.40999984741211;34.34000015258789;33.52000045776367;32.7400016784668;33.62999725341797;33.72999954223633;33.32999801635742;32.95000076293945;33.02000045776367;34.880001068115234;32.72999954223633 37.46500015258789;35.435001373291016;35.380001068115234;35.84000205993652;28.899999618530273;33.72999954223633;33.52000045776367;33.17499923706055;34.880001068115234;32.73500061035156;32.31999969482422;32.69999885559082;31.469999313354492;30.809999465942383;31.199999809265137;32.97999954223633;32.82999801635742;32.82999801635742;33.05000114440918;31.969999313354492 False 20.0 20.0 0.0 0.2964739799499511 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False False 2GDR_GSH_L 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__2__1.C_1.D__1.K_1.L 2gdr 2 artifact 38 16 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.K;1.L D;D 2;2 2gdr__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 -12.782;-46.3806;32.761 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 14 3 1.D_167_type:hydrophobic_contacts;1.D_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_107_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.D D 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.K D 2 1.D_107_106;1.D_167_166;1.D_106_105 1.D_6_5;1.D_7_6;1.D_8_7;1.D_9_8;1.D_10_9;1.D_32_31;1.D_106_105;1.D_107_106;1.D_109_108;1.D_110_109;1.D_111_110;1.D_113_112;1.D_164_163;1.D_167_166 15.0 1.4 18.0 1.61 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '117', '116', '843', '285', '285'] ['62.62', '65.27', '69.91', '68.94', '47.62', '90.07', '41.53', '45.97', '46.97', '47.12'] ['17.29', '15.26', '30.01', '30.01', '20.59', '13.22', '32.55', '19.16', '37.99', '37.10'] ['10.88', '5.11', '0.36', '1.04', '8.18', '13.62', '10.18', '0.34', '0.18', '1.97'] ['0.00', '0.15', '1.14', '1.14', '0.54', '0.00', '0.00', '4.51', '4.21', '3.16'] ['74.17', '-105.40', '-164.63', '15.80', '97.89', '-156.51', '80.33', '-134.45', '-39.89', '140.04'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['4.15', '-2.63'] ['1.34', '1.21'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '471', '34', '303'] ['113.38', '124.09', '115.83', '114.19', '112.74'] ['3.41', '2.27', '1.73', '1.12', '3.47'] ['0.06', '0.00', '0.12', '1.76', '0.28'] ['2.25', '-2.03', '2.90', '-4.32', '2.17'] ['121.03', '119.47', '120.87', '109.33', '120.27'] Some GSH -1489210 47 2GDR__N__GSH 0.974 0.114 28.24 1.0 20.0 1.0 F 224.0 N 2.0 . True 0.104;0.127;0.114;0.115;0.095;0.103;0.116;0.143;0.092;0.097;0.084;0.106;0.073;0.122;0.096;0.109;0.138;0.108;0.113;0.083;0.117;0.158;0.143;0.108;0.111;0.12;0.087;0.1;0.098;0.108;0.091;0.131;0.102;0.093;0.113;0.118;0.106;0.098;0.102;0.104;0.113;0.115;0.099;0.182;0.1;0.168;0.111;0.096;0.103;0.426 -0.58;-0.032;-0.13;-0.268;-0.463;-0.326;-0.546;-0.065;-0.543;-0.438;-0.651;-0.214;-0.713;0.11;-0.215;-0.224;0.192;-0.179;-0.216;-0.753;-0.232;0.779;-0.259;-0.205;-0.286;0.072;-0.477;-0.374;-0.518;-0.179;-0.33;0.05;-0.323;-0.859;-0.039;-0.004;-0.188;-0.617;-0.534;-0.494;-0.156;-0.121;-0.42;0.275;-0.378;0.986;-0.142;-0.558;-0.256;nan 0.987;0.988;0.979;0.977;0.989;0.982;0.978;0.943;0.98;0.981;0.975;0.985;0.984;0.974;0.984;0.984;0.984;0.985;0.979;0.958;0.962;0.963;0.968;0.972;0.976;0.979;0.983;0.98;0.991;0.985;0.993;0.984;0.986;0.988;0.992;0.987;0.99;0.985;0.987;0.99;0.977;0.981;0.988;0.961;0.962;0.945;0.99;0.989;0.983;0.798 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 17.84;17.52;17.43;17.07;17.41;20.26;22.51;23.2;23.36;17.19;17.05;16.12;18.77;15.76;17.08;18.67;14.45;15.98;15.44;17.2;17.17;17.51;19.47;20.62;20.86;21.28;22.0;21.53;17.59;19.76;20.95;21.29;19.38;17.1;17.31;15.14;22.49;22.81;25.13;25.78;21.54;22.8;26.81;27.81;27.88;29.08;28.87;29.96;26.58;25.15;24.49;23.82;26.13;27.67;29.17;29.48;28.61;30.91;30.39;29.23;27.23;29.88;31.78;30.67;31.18;29.66;28.02;28.63;21.52;22.03;21.38;20.18;22.26;24.17;22.55;25.53;23.89;26.07;26.82;27.98;21.59;23.1;24.25;22.77;21.69;23.8;22.69;21.69;21.89;21.26;21.22;24.43;26.11;27.64;27.66;27.19;28.73;28.87;27.26;27.37;26.37;25.38;28.75;26.49;26.57;26.08;25.64;26.07;26.64;24.12;22.54;21.82;21.54;22.19;21.58;20.71;20.59;22.26;19.79;27.62;20.36;20.58;20.73;21.86;22.15;21.91;20.57;18.69;17.48;18.69;18.49;22.15;22.0;22.0;18.02;17.17;18.1;19.87;17.82;17.56;17.92;30.27;30.33;32.63;32.97;27.68;27.13;26.45;33.85;35.41;34.69;34.17;38.27;41.77;45.17;43.26;34.2;34.78;36.56;36.64;34.03;31.9;32.44;32.51;38.51;39.67;40.31;41.54;40.56;38.04;37.31;37.08;37.5;37.95;38.91;37.38;35.75;36.12;39.33;38.96;39.51;38.92;37.92;37.82;35.86;37.18;35.66;36.51;36.41;37.47;31.54;30.71;30.26;30.48;29.68;29.92;30.55;28.54;28.5;27.33;25.63;25.54;27.16;25.65;24.79;25.13;24.6;25.34;24.77;23.66;23.34;25.68;28.33;29.13;28.08;29.56;30.11;30.77;29.78;22.0;22.64;22.85;22.05;22.2;21.82;22.88;24.28;23.57;23.44;22.66;24.39;24.87;24.56;24.23;24.01;24.41;23.95;22.13;19.45;25.09;23.03;21.91;22.12;23.14;24.46;24.61;23.9;19.67;18.92;18.79;18.69;18.44;19.18;14.43;18.03;18.21;18.09;18.74;19.76;21.63;22.36;23.73;23.54;16.71;15.23;15.71;16.36;14.04;13.2;13.64;12.96;12.25;14.51;13.84;17.12;16.82;16.75;17.1;16.31;15.4;16.16;16.74;16.15;17.71;15.9;17.24;14.37;18.93;17.26;18.54;19.65;16.03;12.63;12.27;10.81;19.59;18.82;19.94;18.03;17.0;16.58;16.99;14.99;21.01;22.97;24.74;26.07;24.03;26.84;25.07;25.16;24.46;23.85;25.61;28.31;25.28;26.08;27.43;26.86;25.5;25.3;25.89;24.69;26.05;24.06;29.04;33.18;34.31;34.3;34.81;39.99;43.97;46.93;48.78;37.25;38.99;39.47;39.64;39.53;41.73;43.37;45.38;47.87;48.56;43.4;41.36;39.93;40.06;39.43;40.0;39.89;17.58;18.23;20.13;18.77;17.94;17.68;15.79;17.73;16.0;17.38;17.44;17.4;21.49;20.54;20.03;18.16;20.71;21.72;18.5;27.19;27.09;27.46;25.79;27.54;26.71;25.65;25.57;26.12;26.67;25.42;25.57;25.03;24.27;35.8;36.1;36.14;38.24;38.13;36.13;34.19;34.04;37.4;35.22;35.87;35.97;35.05;36.81;36.74;36.02;37.43;37.36;39.67;37.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;7;7;10;12;13;13;7;8;5;6;7;7;9;8;8;9;9;6;10;13;9;6;5;13;8;8;7;9;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;8;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;20 9;8;11;8;6;6;9;11;12;12;6;7;4;5;6;6;8;7;7;8;8;5;9;12;8;5;4;12;7;7;6;8;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_E:GLN.96-.;2GDR_E:ASN.99-.;2GDR_E:PHE.100-.;2GDR_E:ILE.101-.;2GDR_E:SER.102-.;2GDR_E:SER.103-.;2GDR_E:GLU.104-.;2GDR_E:ARG.132-.;2GDR_F:TYR.4-.;2GDR_F:TYR.5-.;2GDR_F:SER.6-.;2GDR_F:PRO.7-.;2GDR_F:GLY.8-.;2GDR_F:ALA.9-.;2GDR_F:CYS.10-.;2GDR_F:SER.11-.;2GDR_F:LEU.12-.;2GDR_F:PRO.14-.;2GDR_F:VAL.30-.;2GDR_F:ASP.31-.;2GDR_F:LEU.32-.;2GDR_F:ALA.33-.;2GDR_F:LYS.35-.;2GDR_F:TYR.43-.;2GDR_F:ASN.47-.;2GDR_F:ALA.49-.;2GDR_F:GLY.50-.;2GDR_F:TYR.51-.;2GDR_F:VAL.52-.;2GDR_F:PRO.53-.;2GDR_F:CYS.54-.;2GDR_F:LEU.63-.;2GDR_F:THR.64-.;2GDR_F:GLU.65-.;2GDR_F:GLY.66-.;2GDR_F:PRO.67-.;2GDR_F:ALA.68-.;2GDR_F:ILE.69-.;2GDR_F:LEU.98-.;2GDR_F:ILE.101-.;2GDR_F:SER.102-.;2GDR_F:SER.103-.;2GDR_F:HIS.106-.;2GDR_F:LYS.107-.;2GDR_F:SER.110-.;2GDR_F:PHE.113-.;2GDR_F:TYR.157-.;2GDR_F:VAL.160-.;2GDR_F:TRP.164-.;2GDR_O:GSH..-. 20.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 21.47;24.52;24.37;23.91;24.99;24.2;23.16;22.93;22.69;24.8;26.91;27.62;23.28;29.05;33.6;31.12;35.65;38.73;40.18;41.6 21.469999313354492;24.520000457763672;24.369998931884766;23.90999984741211;24.989999771118164;24.200000762939453;23.15999984741211;22.93000030517578;22.690000534057617;24.799999237060547;26.90999984741211;27.6200008392334;23.280000686645508;29.049999237060547;33.599998474121094;31.1200008392334;35.64999771118164;38.72999954223633;40.18000030517578;41.599998474121094 23.90999984741211;23.65999984741211;23.15999984741211;22.309999465942383;22.949999809265137;24.715001106262207;24.324999809265137;25.030000686645508;26.074999809265137;25.030000686645508;25.030000686645508;27.265000343322754;26.27999973297119;25.359999656677246;25.645000457763672;28.329999923706055;29.130001068115234;30.125000953674316;33.814998626708984;34.16999816894531 False 20.0 20.0 0.0 0.4381518363952636 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_N 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__3__1.E_1.F__1.N_1.O 2gdr 3 artifact 41 19 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.N;1.O F;F 2;2 2gdr__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 -22.2571;-66.79419999999999;-4.310549999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 14 1.F_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.F_51_type:hydrophobic_contacts;1.F_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.F_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_102_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.F_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.E_103_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.O;1.U F;F 2;3 1.F_106_105;1.F_66_65;1.F_52_51;1.F_35_34;1.F_51_50;1.F_107_106;1.F_102_101;1.F_65_64;1.E_99_98;1.E_103_102 1.E_99_98;1.E_100_99;1.E_103_102;1.E_104_103;1.F_6_5;1.F_8_7;1.F_9_8;1.F_10_9;1.F_11_10;1.F_32_31;1.F_33_32;1.F_35_34;1.F_50_49;1.F_51_50;1.F_52_51;1.F_53_52;1.F_64_63;1.F_65_64;1.F_66_65;1.F_67_66;1.F_102_101;1.F_106_105;1.F_107_106;1.F_110_109;1.F_157_156;1.F_164_163 15.0 1.39 18.0 1.1 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['53.54', '53.36'] ['30.01', '29.50'] ['1.03', '1.32'] ['0.70', '0.35'] ['50.70', '-129.82'] ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['4.06', '-2.65'] ['1.35', '1.21'] ['HA2', 'SG2'] ['2.03', '2.70'] ['0.58', '0.44'] ['87', '280'] Some GSH -1489211 48 2GDR__O__GSH 0.798 0.426 36.51 0.5 20.0 1.0 F 225.0 O 2.0 . True 0.116;0.084;0.106;0.073;0.122;0.096;0.109;0.138;0.117;0.1;0.098;0.108;0.113;0.116;0.099;0.182;0.119;0.116;0.1;0.146;0.118;0.168;0.151;0.111;0.096;0.108;0.097;0.103;0.131;0.089;0.171;0.139;0.079;0.126;0.114 -0.546;-0.651;-0.214;-0.713;0.11;-0.215;-0.224;0.192;-0.232;-0.374;-0.518;-0.179;-0.156;-0.252;-0.42;0.275;-0.053;-0.089;-0.378;0.487;-0.212;0.986;0.349;-0.142;-0.558;-0.317;-0.309;-0.256;0.152;-0.504;1.127;0.308;-1.049;-0.05;nan 0.978;0.975;0.985;0.984;0.974;0.984;0.984;0.984;0.962;0.98;0.991;0.985;0.977;0.98;0.988;0.961;0.966;0.976;0.962;0.977;0.957;0.945;0.933;0.99;0.989;0.988;0.979;0.983;0.977;0.974;0.951;0.978;0.981;0.948;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.58;25.15;24.49;23.82;26.13;27.67;29.17;29.48;28.61;26.11;27.64;27.66;27.19;28.73;28.87;27.26;27.37;26.37;25.38;28.75;26.49;26.57;26.08;25.64;26.07;26.64;24.12;22.54;21.82;21.54;22.19;21.58;20.71;20.59;22.26;19.79;27.62;20.36;20.58;20.73;21.86;22.15;21.91;20.57;18.69;17.48;18.69;18.49;22.15;22.0;22.0;34.2;34.78;36.56;36.64;34.03;31.9;32.44;32.51;25.34;24.77;23.66;23.34;25.68;28.33;29.13;28.08;29.56;30.11;30.77;29.78;22.0;22.64;22.85;22.05;22.2;21.82;22.88;24.28;23.57;23.44;22.66;24.39;24.87;24.56;21.01;22.97;24.74;26.07;24.03;26.84;22.06;22.67;24.28;24.27;20.62;22.06;21.52;23.66;25.28;26.08;27.43;26.86;25.5;25.3;25.89;24.69;26.05;24.06;29.04;33.18;34.31;34.3;34.81;39.99;43.97;46.93;48.78;35.26;35.03;35.36;35.48;33.96;36.13;34.99;34.65;35.77;34.33;34.41;33.4;32.73;33.61;33.05;33.79;33.17;37.25;38.99;39.47;39.64;39.53;41.73;40.56;41.59;42.13;42.8;42.16;41.36;40.13;40.99;40.91;41.95;41.36;39.69;38.5;35.97;35.07;43.37;45.38;47.87;48.56;43.4;41.36;39.93;40.06;39.43;40.0;39.89;51.31;54.38;56.56;57.3;55.33;55.52;54.32;56.73;17.58;18.23;20.13;18.77;17.94;17.68;15.79;17.73;16.0;17.38;17.44;17.4;21.49;20.54;20.03;18.16;20.71;21.72;18.5;19.53;21.12;21.8;21.4;20.97;21.32;19.53;27.68;27.22;28.21;30.21;27.19;27.09;27.46;25.79;27.54;26.71;25.65;25.57;26.12;26.67;25.42;25.57;25.03;24.27;29.44;31.96;33.39;35.07;31.13;31.1;34.04;35.45;37.55;38.63;36.36;37.75;39.73;38.69;38.18;43.73;48.33;50.4;50.15;52.58;52.23;52.74;54.94;37.61;36.02;34.72;33.82;35.65;35.24;34.99;32.66;32.31;33.23;33.62;31.45;31.22;33.36;33.12;34.44;38.24;39.66;41.72;41.08;38.73;37.71;36.71;38.81;21.47;24.52;24.37;23.91;24.99;24.2;23.16;22.93;22.69;24.8;26.91;27.62;23.28;29.05;33.6;31.12;35.65;38.73;40.18;41.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;8;5;6;7;7;9;9;13;8;8;7;9;11;10;7;12;7;8;9;12;9;13;8;8;5;15;7;6;13;8;10;9;20 9;6;7;4;5;6;6;8;8;12;7;7;6;8;10;9;6;11;6;7;8;11;8;12;7;7;4;14;6;5;12;7;9;8;20 9;6;7;4;5;6;6;8;8;12;7;7;6;8;10;9;6;11;6;7;8;11;8;12;7;7;4;14;6;5;12;7;9;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_E:GLU.104-.;2GDR_F:SER.6-.;2GDR_F:PRO.7-.;2GDR_F:GLY.8-.;2GDR_F:ALA.9-.;2GDR_F:CYS.10-.;2GDR_F:SER.11-.;2GDR_F:LEU.12-.;2GDR_F:LEU.32-.;2GDR_F:TYR.51-.;2GDR_F:VAL.52-.;2GDR_F:PRO.53-.;2GDR_F:SER.102-.;2GDR_F:LEU.105-.;2GDR_F:HIS.106-.;2GDR_F:LYS.107-.;2GDR_F:SER.108-.;2GDR_F:PHE.109-.;2GDR_F:SER.110-.;2GDR_F:PRO.111-.;2GDR_F:LEU.112-.;2GDR_F:PHE.113-.;2GDR_F:ASN.114-.;2GDR_F:TYR.157-.;2GDR_F:VAL.160-.;2GDR_F:VAL.161-.;2GDR_F:GLY.163-.;2GDR_F:TRP.164-.;2GDR_F:SER.165-.;2GDR_F:ALA.166-.;2GDR_F:TYR.167-.;2GDR_F:VAL.168-.;2GDR_F:GLU.198-.;2GDR_F:LEU.200-.;2GDR_N:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 20.0 False 35.8;36.1;36.14;38.24;38.13;36.13;34.19;34.04;37.4;35.22;35.87;35.97;35.05;36.81;36.74;36.02;37.43;37.36;39.67;37.89 35.79999923706055;36.099998474121094;36.13999938964844;38.2400016784668;38.12999725341797;36.12999725341797;34.189998626708984;34.040000915527344;37.400001525878906;35.220001220703125;35.869998931884766;35.970001220703125;35.04999923706055;36.80999755859375;36.7400016784668;36.02000045776367;37.43000030517578;37.36000061035156;39.66999816894531;37.88999938964844 36.02000045776367;34.619998931884766;35.220001220703125;36.42499923706055;33.829999923706055;30.21000099182129;31.32500171661377;34.32999801635742;35.869998931884766;31.1200008392334;34.40999984741211;34.32999801635742;34.040000915527344;32.5099983215332;28.800000190734863;34.114999771118164;34.369998931884766;33.5;27.6200008392334;33.290000915527344 True 20.0 20.0 0.0 0.3156552314758301 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False False 2GDR_GSH_O 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__3__1.E_1.F__1.N_1.O 2gdr 3 artifact 41 19 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.N;1.O F;F 2;2 2gdr__3__1.O 1 O GSH SMALLMOLECULE cofactor 11 -17.47965;-68.00460000000001;-10.625200000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 15 5 1.F_7_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_110_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.F_113_type:hydrophobic_contacts;1.F_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_107_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.F F 1 202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.N F 2 1.F_106_105;1.F_113_112;1.F_7_6;1.F_107_106;1.F_110_109 1.F_6_5;1.F_7_6;1.F_8_7;1.F_9_8;1.F_10_9;1.F_32_31;1.F_52_51;1.F_106_105;1.F_107_106;1.F_109_108;1.F_110_109;1.F_113_112;1.F_164_163;1.F_167_166;1.F_200_199 15.0 2.65 18.0 2.11 23.0 ['CA1,CB1,CG1,CD1', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '89', '89', '117', '116', '285', '285'] ['59.17', '98.18', '96.88', '22.24', '75.59', '46.00', '45.09'] ['20.40', '33.69', '35.04', '18.56', '36.35', '39.20', '39.62'] ['9.02', '18.32', '18.32', '1.34', '8.91', '0.29', '0.01'] ['0.54', '0.00', '0.00', '4.27', '0.86', '4.91', '4.21'] ['137.89', '164.19', '-16.43', '-45.16', '-156.31', '38.27', '-143.38'] ['CB1,CA1', 'O11,C1', 'O12,C1', 'CB1,CG1', 'CG1,CD1', 'CA2,N2', 'C2,N3', 'CB2,SG2'] ['31', '7201', '7199', '3419', '2693', '6970', '1637', '136'] ['1.53', '1.22', '1.30', '1.52', '1.51', '1.45', '1.33', '1.81'] ['0.02', '0.03', '0.03', '0.03', '0.02', '0.02', '0.02', '0.02'] ['0.04', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '0.01'] ['-4.03', '4.31', '-2.23', '-2.34', '-4.51', '-3.22', '-5.45', '-2.11'] ['1.44', '1.35', '1.23', '1.45', '1.42', '1.39', '1.21', '1.77'] ['CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA3,N3,C2', 'C3,CA3,N3', 'O32,C3,CA3'] ['93', '29', '372', '746', '3342', '34', '655', '241', '303'] ['110.30', '113.84', '113.04', '121.65', '111.16', '111.28', '121.37', '113.06', '112.74'] ['2.38', '2.33', '2.23', '2.57', '2.72', '1.43', '2.48', '3.08', '3.47'] ['1.32', '3.67', '0.26', '0.52', '0.46', '0.75', '0.28', '0.61', '0.07'] ['-2.94', '-3.33', '-3.69', '-3.22', '-3.90', '2.64', '-2.76', '-2.90', '2.02'] ['103.31', '106.06', '104.79', '113.36', '100.55', '115.06', '114.53', '104.11', '119.75'] ['O31', 'O31'] ['2.03', '2.70'] ['0.58', '0.44'] ['87', '280'] Some GSH -1489212 49 2GDR__G__GSH 0.964 0.112 34.98 1.0 20.0 1.0 A 224.0 G 2.0 . True 0.122;0.107;0.113;0.078;0.109;0.114;0.102;0.119;0.103;0.14;0.127;0.138;0.189;0.177;0.156;0.098;0.087;0.107;0.085;0.139;0.115;0.095;0.112;0.103;0.088;0.107;0.096;0.114;0.109;0.106;0.127;0.095;0.105;0.106;0.12;0.09;0.14;0.118;0.119;0.145;0.1;0.101;0.11;0.135;0.102;0.094;0.128;0.127 0.091;-0.226;-0.156;-0.629;-0.132;0.197;-0.344;-0.192;-0.266;0.329;-0.084;0.192;1.355;0.938;-0.081;-0.416;-0.667;-0.169;-0.511;0.45;-0.175;-0.406;0.151;-0.305;-0.927;-0.14;-0.389;-0.039;-0.391;-0.454;-0.023;-0.463;-0.292;-0.303;-0.574;-0.549;0.407;0.006;-0.095;0.705;-0.639;-0.444;-0.213;0.141;-0.344;-0.48;-0.383;-0.301 0.981;0.976;0.977;0.96;0.973;0.987;0.98;0.983;0.986;0.978;0.953;0.961;0.979;0.936;0.947;0.966;0.985;0.957;0.977;0.965;0.974;0.975;0.987;0.981;0.982;0.984;0.987;0.984;0.988;0.99;0.989;0.991;0.987;0.988;0.96;0.95;0.936;0.981;0.973;0.913;0.984;0.989;0.979;0.984;0.991;0.981;0.961;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.83;27.18;27.79;26.64;27.46;28.78;28.69;28.86;30.73;30.6;29.48;30.61;28.56;29.55;30.72;30.49;28.31;30.28;32.23;30.41;32.25;31.59;31.96;33.96;31.33;33.52;34.24;35.47;33.22;36.25;31.74;31.2;31.99;32.94;31.4;29.37;27.57;27.95;29.27;26.82;25.21;23.76;24.6;26.56;32.61;22.84;22.32;22.07;21.77;20.38;22.47;22.3;21.12;21.55;21.58;21.26;22.14;22.49;22.16;18.62;20.29;20.66;21.37;18.81;19.39;18.26;34.03;35.67;38.01;39.27;34.35;33.64;33.13;40.27;40.91;40.3;39.97;41.84;42.43;42.92;44.02;41.31;41.93;42.52;41.55;42.52;41.44;40.07;41.22;43.69;45.48;46.89;47.32;45.89;47.58;48.23;48.38;49.05;49.82;53.04;47.08;46.31;44.99;45.26;46.35;45.72;45.34;45.29;44.65;40.31;37.96;37.04;36.28;36.81;37.31;37.09;37.46;34.89;36.77;36.19;34.35;31.31;31.47;33.58;35.2;26.99;24.86;23.1;23.45;35.88;35.1;34.86;33.82;35.65;34.9;34.17;33.6;33.8;32.39;31.49;29.46;29.63;33.43;35.45;37.7;37.5;37.7;39.0;39.0;37.98;28.3;26.79;25.81;24.65;26.78;25.75;27.93;25.22;23.2;22.99;20.56;22.98;22.11;24.0;22.16;21.96;21.43;21.38;22.05;21.6;20.11;20.05;20.8;20.67;19.16;17.5;19.13;20.77;19.92;21.09;22.51;18.45;17.7;16.9;16.63;15.26;21.41;20.19;20.21;20.23;20.95;19.69;19.31;20.41;21.13;20.51;19.78;17.99;16.81;16.54;15.43;17.08;16.22;14.67;16.03;15.88;15.64;15.38;17.12;13.35;17.08;16.16;16.9;17.22;12.46;10.92;12.14;11.2;19.28;20.77;21.08;21.99;17.89;17.61;19.98;13.85;22.61;23.07;24.23;25.31;23.01;24.6;23.66;25.03;24.57;23.04;25.33;25.73;26.14;28.0;27.34;23.53;28.53;29.2;30.73;29.12;30.08;30.88;29.02;32.56;33.64;34.63;33.35;34.92;34.04;34.35;33.54;41.79;43.54;44.51;44.24;42.26;41.16;51.72;53.45;56.12;56.31;52.25;51.4;51.1;51.22;50.38;51.1;50.63;21.31;20.0;21.25;23.06;18.46;20.03;19.88;22.03;22.21;21.62;23.97;24.2;26.55;26.84;26.41;26.64;27.26;25.21;26.97;41.3;43.35;44.35;44.06;44.82;46.42;47.57;47.92;47.57;48.44;47.69;48.38;48.73;49.36;18.94;18.57;17.97;15.05;18.73;19.96;22.98;21.43;20.43;18.28;20.04;21.02;21.43;20.6;18.74;20.07;16.48;22.6;22.7;22.62;22.03;23.56;27.85;27.83;29.19;27.36;26.7;27.28;20.98;21.74;22.5;24.82;19.43;19.9;20.96;15.57;22.55;23.43;24.4;25.53;23.02;24.99;24.95;24.82;26.14;25.36;23.36;23.13;26.51;28.57;29.86;30.57;28.3;28.7;28.68;30.22;31.79;34.47;32.83;30.76;30.85;32.99;35.38;37.55;39.74;38.36;37.51;37.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;7;5;6;7;7;9;8;8;9;9;6;7;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;10;9;12;9;7;7;10;12 12;12;6;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 12;12;6;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_A:TYR.4-.;2GDR_A:TYR.5-.;2GDR_A:SER.6-.;2GDR_A:GLY.8-.;2GDR_A:ALA.9-.;2GDR_A:CYS.10-.;2GDR_A:SER.11-.;2GDR_A:LEU.12-.;2GDR_A:PRO.14-.;2GDR_A:VAL.30-.;2GDR_A:ASP.31-.;2GDR_A:LEU.32-.;2GDR_A:ALA.33-.;2GDR_A:SER.34-.;2GDR_A:LYS.35-.;2GDR_A:TYR.43-.;2GDR_A:ASN.47-.;2GDR_A:ALA.49-.;2GDR_A:GLY.50-.;2GDR_A:TYR.51-.;2GDR_A:VAL.52-.;2GDR_A:PRO.53-.;2GDR_A:CYS.54-.;2GDR_A:THR.64-.;2GDR_A:GLU.65-.;2GDR_A:GLY.66-.;2GDR_A:PRO.67-.;2GDR_A:ALA.68-.;2GDR_A:ILE.69-.;2GDR_A:LEU.98-.;2GDR_A:ILE.101-.;2GDR_A:SER.102-.;2GDR_A:SER.103-.;2GDR_A:HIS.106-.;2GDR_A:LYS.107-.;2GDR_A:SER.110-.;2GDR_A:PHE.113-.;2GDR_A:TYR.157-.;2GDR_A:VAL.160-.;2GDR_A:TRP.164-.;2GDR_B:GLN.96-.;2GDR_B:ASN.99-.;2GDR_B:PHE.100-.;2GDR_B:ILE.101-.;2GDR_B:SER.102-.;2GDR_B:SER.103-.;2GDR_B:GLU.104-.;2GDR_B:ARG.132-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 24.5;28.21;29.51;30.44;31.51;29.4;31.56;34.19;34.41;36.33;36.54;38.65;39.0;34.25;33.96;40.51;42.99;40.17;40.6;42.86 24.5;28.21000099182129;29.510000228881836;30.440000534057617;31.510000228881836;29.399999618530273;31.559999465942383;34.189998626708984;34.40999984741211;36.32999801635742;36.540000915527344;38.64999771118164;39.0;34.25;33.96000289916992;40.5099983215332;42.9900016784668;40.16999816894531;40.599998474121094;42.86000061035156 25.220001220703125;25.085000038146973;23.760000228881836;23.27999973297119;23.0;27.880000114440918;28.530000686645508;29.570000648498535;31.184999465942383;30.33000087738037;31.44499969482422;33.599998474121094;33.599998474121094;31.364999771118164;31.300000190734863;34.40999984741211;35.864999771118164;36.43499946594238;40.06999969482422;37.02000045776367 False 20.0 20.0 0.0 0.433258056640625 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_G 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__1__1.A_1.B__1.G 2gdr 1 artifact 26 15 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.G A 2 2gdr__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -14.321700000000002;-18.204549999999998;10.567400000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 15 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_51_type:hydrophobic_contacts;1.A_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.P A 3 1.B_103_102;1.B_104_103;1.B_99_98;1.A_106_105;1.A_52_51;1.A_51_50;1.A_107_106;1.A_65_64;1.A_157_156;1.A_66_65;1.A_35_34 1.A_6_5;1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_33_32;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_106_105;1.A_107_106;1.A_110_109;1.A_157_156;1.A_164_163;1.B_99_98;1.B_100_99;1.B_103_102;1.B_104_103 15.0 1.34 18.0 1.46 23.0 ['N3,C2,CA2,N2'] ['3314'] ['56.60'] ['26.58'] ['0.01'] ['4.74'] ['103.25'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['4.19', '-2.51'] ['1.34', '1.22'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['1.97', '0.11'] ['-4.51', '2.10'] ['109.12', '120.03'] Pass GSH -1489213 50 2GDR__J__GSH 0.967 0.109 31.04 1.0 20.0 1.0 C 224.0 J 2.0 . True 0.111;0.101;0.105;0.084;0.099;0.084;0.114;0.11;0.104;0.117;0.115;0.223;0.115;0.126;0.185;0.109;0.11;0.109;0.093;0.139;0.101;0.106;0.086;0.088;0.09;0.109;0.105;0.098;0.11;0.102;0.128;0.108;0.102;0.119;0.135;0.086;0.114;0.111;0.103;0.113;0.108;0.106;0.111;0.119;0.106;0.125;0.12;0.112 -0.142;-0.361;-0.231;-0.528;-0.318;-0.49;-0.138;-0.373;-0.249;-0.135;-0.266;1.905;-0.02;0.067;0.316;-0.184;-0.302;-0.132;-0.376;0.45;-0.458;-0.214;-0.444;-0.582;-0.899;-0.106;-0.231;-0.336;-0.371;-0.534;-0.002;-0.241;-0.344;-0.085;-0.368;-0.617;-0.13;-0.142;-0.417;-0.027;-0.521;-0.365;-0.192;-0.186;-0.275;0.05;-0.492;-0.523 0.964;0.958;0.973;0.978;0.984;0.988;0.983;0.987;0.984;0.957;0.927;0.965;0.953;0.905;0.93;0.945;0.952;0.98;0.963;0.956;0.973;0.961;0.981;0.987;0.988;0.993;0.988;0.985;0.988;0.984;0.987;0.993;0.989;0.983;0.967;0.955;0.932;0.981;0.981;0.971;0.982;0.99;0.978;0.976;0.986;0.98;0.978;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.8;30.1;31.17;30.07;30.88;32.01;31.27;32.89;31.92;32.89;34.52;34.24;32.97;33.56;34.21;34.42;33.51;32.35;34.61;34.84;35.39;36.0;34.82;35.85;35.67;34.15;31.75;29.97;32.05;28.04;25.05;23.89;22.38;24.52;23.23;24.83;24.37;26.8;24.7;31.91;24.09;24.18;23.96;24.03;23.08;25.66;23.08;21.16;20.44;20.43;19.73;17.86;14.75;16.74;20.39;21.67;22.07;22.67;21.81;23.11;21.94;44.51;44.62;45.98;44.75;43.22;41.97;41.72;48.62;50.97;50.94;50.33;53.55;55.23;55.97;56.45;52.47;53.37;54.14;53.9;53.1;51.91;51.18;51.71;55.13;56.34;57.33;57.65;55.14;58.44;58.93;60.01;59.83;59.63;60.92;61.08;62.25;63.73;63.58;61.85;61.82;60.45;61.08;60.65;60.17;58.87;58.51;59.47;58.57;57.98;57.22;57.06;55.19;54.83;54.45;52.2;47.69;46.84;46.94;46.89;45.45;43.79;43.18;42.28;43.45;41.08;39.81;39.97;41.39;38.83;35.93;34.92;33.24;33.75;32.94;31.27;32.15;34.99;37.03;39.38;40.13;42.05;42.61;43.67;45.79;29.85;27.48;27.67;28.67;27.53;24.6;24.78;27.3;24.98;25.01;22.05;24.06;24.58;26.49;25.24;25.59;26.33;27.54;25.26;26.49;21.6;21.6;21.41;20.68;22.41;21.55;19.31;21.13;20.18;20.82;20.84;20.38;21.52;24.3;25.53;24.02;20.27;19.86;18.08;18.64;17.32;15.36;14.68;14.52;16.22;14.76;16.87;16.04;15.66;16.57;18.03;16.98;15.69;15.96;17.38;18.48;16.44;16.39;15.29;13.95;18.66;17.56;17.31;18.33;16.71;16.68;15.58;17.46;15.88;15.74;16.26;18.44;13.28;12.17;14.13;12.61;19.11;20.14;21.38;21.0;20.64;24.08;22.22;23.94;23.83;23.48;24.09;24.81;25.73;27.16;27.81;26.82;27.99;30.02;31.27;31.19;32.41;32.21;28.07;30.25;30.44;30.94;31.41;35.5;36.1;38.54;40.42;36.91;39.02;39.69;39.4;38.94;42.17;45.03;47.23;48.69;47.02;46.96;47.45;48.5;48.27;48.86;47.91;47.77;18.9;19.83;20.45;23.84;19.99;20.8;20.22;21.75;20.76;20.99;20.63;22.43;21.48;21.89;23.5;24.54;20.93;19.45;17.16;31.01;32.3;33.61;34.19;31.4;30.91;31.52;31.73;32.22;31.52;31.86;31.08;31.78;32.29;18.78;20.91;20.24;19.48;24.12;24.5;25.32;26.85;25.09;19.78;20.7;22.63;25.02;18.28;18.58;21.05;15.52;22.73;21.58;20.64;16.62;21.78;25.28;27.2;27.06;28.38;27.13;27.72;21.76;21.76;22.08;23.15;20.69;17.29;21.33;14.62;22.72;23.96;24.56;24.98;24.92;24.75;23.03;24.47;26.2;26.73;23.07;23.68;27.08;27.76;28.88;28.98;27.61;26.4;28.39;28.67;32.37;34.19;31.97;30.43;30.69;32.79;32.8;34.8;37.42;37.22;38.7;36.95 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;5;6;7;7;9;8;8;9;9;6;7;10;13;9;6;5;13;8;8;7;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;10;9;12;9;7;7;10;12 12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 12;6;7;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_C:TYR.5-.;2GDR_C:SER.6-.;2GDR_C:PRO.7-.;2GDR_C:GLY.8-.;2GDR_C:ALA.9-.;2GDR_C:CYS.10-.;2GDR_C:SER.11-.;2GDR_C:LEU.12-.;2GDR_C:PRO.14-.;2GDR_C:VAL.30-.;2GDR_C:ASP.31-.;2GDR_C:LEU.32-.;2GDR_C:ALA.33-.;2GDR_C:SER.34-.;2GDR_C:LYS.35-.;2GDR_C:TYR.43-.;2GDR_C:ASN.47-.;2GDR_C:ALA.49-.;2GDR_C:GLY.50-.;2GDR_C:TYR.51-.;2GDR_C:VAL.52-.;2GDR_C:PRO.53-.;2GDR_C:CYS.54-.;2GDR_C:THR.64-.;2GDR_C:GLU.65-.;2GDR_C:GLY.66-.;2GDR_C:PRO.67-.;2GDR_C:ALA.68-.;2GDR_C:ILE.69-.;2GDR_C:LEU.98-.;2GDR_C:ILE.101-.;2GDR_C:SER.102-.;2GDR_C:SER.103-.;2GDR_C:HIS.106-.;2GDR_C:LYS.107-.;2GDR_C:SER.110-.;2GDR_C:PHE.113-.;2GDR_C:TYR.157-.;2GDR_C:VAL.160-.;2GDR_C:TRP.164-.;2GDR_D:GLN.96-.;2GDR_D:ASN.99-.;2GDR_D:PHE.100-.;2GDR_D:ILE.101-.;2GDR_D:SER.102-.;2GDR_D:SER.103-.;2GDR_D:GLU.104-.;2GDR_D:ARG.132-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 24.16;23.98;24.16;25.91;28.07;27.01;27.29;30.07;29.43;32.17;31.76;32.03;30.1;30.89;38.58;34.95;36.97;38.14;37.33;37.72 24.15999984741211;23.979999542236328;24.15999984741211;25.90999984741211;28.06999969482422;27.010000228881836;27.290000915527344;30.06999969482422;29.43000030517578;32.16999816894531;31.760000228881836;32.029998779296875;30.100000381469727;30.889999389648438;38.58000183105469;34.95000076293945;36.970001220703125;38.13999938964844;37.32999801635742;37.720001220703125 25.579999923706055;26.300000190734863;24.579999923706055;24.039999961853027;24.18000030517578;27.610000610351562;27.670000076293945;29.849998474121094;30.984999656677246;30.984999656677246;31.079999923706055;33.2400016784668;33.35000228881836;31.395000457763672;30.06999969482422;34.9900016784668;37.52499961853027;37.17999839782715;39.970001220703125;34.9900016784668 False 20.0 20.0 0.0 0.4287295341491699 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_J 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__2__1.C_1.D__1.J 2gdr 2 artifact 25 17 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.J C 2 2gdr__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -22.757;-55.3818;55.38705 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 17 1.C_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_107_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_51_type:hydrophobic_contacts;1.C_51_type:hydrophobic_contacts;1.C_106_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.C_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_35_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.R C 3 1.D_103_102;1.D_104_103;1.D_99_98;1.C_106_105;1.C_52_51;1.C_51_50;1.C_65_64;1.C_107_106;1.C_157_156;1.C_66_65;1.C_35_34 1.C_6_5;1.C_9_8;1.C_10_9;1.C_11_10;1.C_32_31;1.C_33_32;1.C_35_34;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_64_63;1.C_65_64;1.C_66_65;1.C_67_66;1.C_102_101;1.C_106_105;1.C_107_106;1.C_157_156;1.C_164_163;1.D_99_98;1.D_100_99;1.D_103_102;1.D_104_103 15.0 1.39 18.0 1.46 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['4.09', '-2.92'] ['1.34', '1.21'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['2.18', '0.16'] ['-4.70', '2.20'] ['108.91', '120.39'] ['HSG', 'HG12'] ['1.59', '2.56'] ['0.43', '0.41'] ['307', '340'] Pass GSH -1489214 51 2GDR__M__GSH 0.956 0.108 33.87 1.0 20.0 1.0 E 224.0 M 2.0 . True 0.11;0.095;0.078;0.079;0.092;0.086;0.101;0.092;0.086;0.128;0.088;0.173;0.092;0.125;0.145;0.097;0.088;0.105;0.083;0.11;0.118;0.099;0.124;0.12;0.117;0.101;0.099;0.109;0.116;0.114;0.099;0.115;0.095;0.103;0.107;0.137;0.109;0.161;0.101;0.111;0.107;0.095;0.108;0.109;0.104;0.113;0.115;0.103;0.113 -0.163;-0.48;-0.754;-0.612;-0.448;-0.444;-0.361;-0.736;-0.564;0.087;-0.677;0.897;-0.448;0.05;-0.232;-0.438;-0.651;-0.206;-0.545;-0.163;-0.115;-0.336;0.426;-0.171;-0.046;-0.75;-0.275;-0.161;-0.002;-0.289;-0.595;-0.268;-0.463;-0.326;-0.286;-0.341;-0.224;0.841;-0.353;-0.256;-0.165;-0.714;-0.333;-0.233;-0.494;-0.156;-0.121;-0.723;-0.508 0.977;0.97;0.974;0.97;0.985;0.988;0.983;0.992;0.982;0.959;0.939;0.964;0.958;0.941;0.946;0.978;0.989;0.976;0.976;0.977;0.979;0.979;0.987;0.974;0.987;0.978;0.986;0.989;0.989;0.988;0.981;0.977;0.989;0.982;0.976;0.957;0.938;0.93;0.984;0.988;0.965;0.983;0.988;0.982;0.99;0.977;0.981;0.982;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.5;23.62;23.93;23.87;23.2;26.21;27.47;26.82;26.1;27.02;27.39;27.29;24.05;23.89;25.37;24.34;24.24;26.99;26.44;28.01;28.26;29.12;31.78;34.36;27.6;29.38;30.21;29.48;29.67;32.67;31.54;31.27;30.64;32.29;30.11;28.57;27.39;26.99;27.16;26.58;25.32;24.55;24.13;23.66;25.93;23.97;22.98;23.49;23.54;22.5;21.81;23.84;21.26;20.03;21.11;20.0;19.53;20.13;18.27;17.33;16.72;18.61;19.78;16.26;16.77;15.44;37.63;36.81;38.74;39.24;35.23;33.55;34.52;40.85;42.34;43.14;42.96;43.23;45.86;46.17;47.02;43.87;45.16;45.12;45.53;45.18;45.62;44.31;45.62;45.18;44.6;44.86;45.11;44.05;44.94;43.73;43.96;44.32;42.07;40.96;43.01;42.45;42.87;43.62;42.36;40.91;41.36;38.55;39.31;39.91;38.9;39.01;38.28;37.3;37.0;36.11;36.43;35.11;36.06;35.79;34.38;30.08;29.15;29.53;28.99;26.16;24.49;22.56;22.33;32.88;33.48;34.39;34.27;34.03;34.02;32.7;31.8;32.6;29.68;26.84;23.87;23.75;26.99;28.36;29.44;28.58;29.08;29.92;29.68;29.92;24.03;23.43;22.85;23.11;22.37;20.85;22.91;22.2;21.9;21.75;24.14;20.73;21.19;21.72;20.99;21.64;20.92;19.89;22.03;19.71;23.33;22.13;20.79;21.19;21.7;21.68;20.47;22.42;19.29;19.52;19.58;21.61;18.0;18.01;19.79;19.24;18.54;19.4;21.12;17.21;19.05;20.97;19.5;21.7;18.84;17.81;17.92;20.11;18.2;17.04;17.02;14.45;17.76;18.27;17.25;16.95;16.82;16.07;15.69;16.66;16.26;16.99;17.82;16.7;18.85;18.93;19.09;16.42;17.67;18.93;17.34;16.39;17.01;15.37;15.92;15.94;17.59;19.76;20.95;21.29;19.38;17.1;17.31;15.14;22.49;22.81;25.13;25.78;21.54;22.8;26.81;27.81;27.88;29.08;28.87;29.96;24.67;28.31;29.27;29.83;28.35;28.6;30.85;29.79;28.9;30.14;29.7;28.85;28.23;28.31;30.07;33.24;33.5;33.16;35.16;35.22;36.48;38.09;39.76;37.35;39.07;43.46;47.21;49.4;49.8;47.8;47.75;47.36;48.42;47.15;48.3;47.95;20.0;19.29;19.97;18.52;21.29;23.14;23.59;22.81;23.56;22.01;25.13;25.34;22.76;21.56;22.9;22.77;22.36;20.46;20.65;33.05;32.73;34.07;33.62;33.07;33.48;33.08;32.9;33.31;32.04;32.45;30.25;31.66;31.38;21.44;20.81;21.15;19.87;20.24;20.19;20.41;19.97;16.45;18.17;19.25;18.92;19.39;19.19;19.92;19.87;18.26;20.59;20.92;21.02;21.46;21.29;23.08;26.09;22.68;26.29;24.42;24.76;19.59;18.82;19.94;18.03;17.0;16.58;16.99;14.99;21.01;22.97;24.74;26.07;24.03;26.84;25.07;25.16;24.46;23.85;25.61;28.31;24.99;24.68;23.41;25.13;24.83;26.3;28.21;29.46;29.71;29.82;28.81;27.08;26.67;28.99;30.16;30.38;32.93;32.12;31.71;32.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;7;5;6;7;7;9;8;8;9;9;6;7;10;13;9;6;5;13;8;8;7;9;8;10;5;8;6;9;9;9;7;7;11;10;7;12;13;8;15;10;9;12;9;7;7;10;12 12;12;6;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;8;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 12;12;6;4;5;6;6;8;7;7;8;8;5;6;9;12;8;5;4;12;7;7;6;8;7;9;4;7;5;8;8;8;6;6;10;9;6;11;12;7;14;9;8;11;8;6;6;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2GDR_E:TYR.4-.;2GDR_E:TYR.5-.;2GDR_E:SER.6-.;2GDR_E:GLY.8-.;2GDR_E:ALA.9-.;2GDR_E:CYS.10-.;2GDR_E:SER.11-.;2GDR_E:LEU.12-.;2GDR_E:PRO.14-.;2GDR_E:VAL.30-.;2GDR_E:ASP.31-.;2GDR_E:LEU.32-.;2GDR_E:ALA.33-.;2GDR_E:SER.34-.;2GDR_E:LYS.35-.;2GDR_E:TYR.43-.;2GDR_E:ASN.47-.;2GDR_E:ALA.49-.;2GDR_E:GLY.50-.;2GDR_E:TYR.51-.;2GDR_E:VAL.52-.;2GDR_E:PRO.53-.;2GDR_E:CYS.54-.;2GDR_E:LEU.63-.;2GDR_E:THR.64-.;2GDR_E:GLU.65-.;2GDR_E:GLY.66-.;2GDR_E:PRO.67-.;2GDR_E:ALA.68-.;2GDR_E:ILE.69-.;2GDR_E:LEU.98-.;2GDR_E:ILE.101-.;2GDR_E:SER.102-.;2GDR_E:SER.103-.;2GDR_E:HIS.106-.;2GDR_E:LYS.107-.;2GDR_E:SER.110-.;2GDR_E:PHE.113-.;2GDR_E:TYR.157-.;2GDR_E:VAL.160-.;2GDR_E:TRP.164-.;2GDR_F:GLN.96-.;2GDR_F:ASN.99-.;2GDR_F:PHE.100-.;2GDR_F:ILE.101-.;2GDR_F:SER.102-.;2GDR_F:SER.103-.;2GDR_F:GLU.104-.;2GDR_F:ARG.132-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 27.58;29.12;28.51;29.29;27.74;29.14;30.65;31.74;30.28;33.15;35.7;35.34;34.19;36.58;37.21;38.38;40.59;40.97;40.24;40.96 27.579999923706055;29.1200008392334;28.510000228881836;29.290000915527344;27.740001678466797;29.14000129699707;30.649999618530273;31.740001678466797;30.280000686645508;33.14999771118164;35.70000076293945;35.34000015258789;34.189998626708984;36.58000183105469;37.209999084472656;38.380001068115234;40.59000015258789;40.970001220703125;40.2400016784668;40.96000289916992 24.740001678466797;24.459999084472656;23.75;22.82999897003174;22.82999897003174;26.299999237060547;26.579999923706055;28.35999870300293;29.130001068115234;28.59000015258789;29.1200008392334;29.735000610351562;29.440000534057617;28.600000381469727;29.280000686645508;31.195000648498535;33.14999771118164;35.34000015258789;38.92999839782715;36.58000183105469 False 20.0 20.0 0.0 0.4303066730499267 3.653437376022339 2.1 0.2045 0.1614 19.85 0.58 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.61 0.74 9809.0 2.1336871896220715 32.28396784263912 29.21000099182129 2.1 2.1 ? 2GDR True 0.0431 False True 2GDR_GSH_M 2gdr 2006-03-16 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.1 2gdr__3__1.E_1.F__1.M 2gdr 3 artifact 24 12 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.M E 2 2gdr__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 -14.085549999999998;-79.3059;11.075249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 12 1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_51_type:hydrophobic_contacts;1.E_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.F_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.F_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.E;1.F E;F 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q59721 1.T E 3 1.F_103_102;1.F_104_103;1.F_99_98;1.E_106_105;1.E_52_51;1.E_51_50;1.E_65_64;1.E_66_65;1.E_35_34 1.E_9_8;1.E_10_9;1.E_11_10;1.E_32_31;1.E_33_32;1.E_35_34;1.E_49_48;1.E_50_49;1.E_51_50;1.E_52_51;1.E_53_52;1.E_64_63;1.E_65_64;1.E_66_65;1.E_67_66;1.E_102_101;1.E_106_105;1.E_107_106;1.E_157_156;1.E_164_163;1.F_99_98;1.F_100_99;1.F_103_102;1.F_104_103 15.0 1.41 18.0 1.38 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.90', '-2.73'] ['1.34', '1.21'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.02', '0.00', '0.69', '0.16'] ['2.03', '-2.11', '-3.37', '2.29'] ['120.30', '119.29', '110.40', '120.71'] ['O31'] ['2.17'] ['0.44'] ['277'] Pass GSH -1491119 345 4HZ2__C__GSH__A 0.968 0.075 24.31 1.0 40.0 1.0 A 301.0 C 2.0 . A True 0.052;0.038;0.052;0.044;0.06;0.071;0.051;0.109;0.044;0.059;0.054;0.048;0.041;0.05;0.051;0.084;0.051;0.046;0.039;0.064;0.099;0.04;0.064;0.054;0.077;0.063;0.078;0.087;0.085;0.112;0.115;0.141;0.091;0.097;0.086;0.077;0.065;0.05;0.106;0.069;0.105;0.139;0.114;0.114;0.127;0.105;0.088;0.071;0.077;0.111 -0.88;-0.92;-0.811;-0.884;-0.455;-0.41;-0.722;-0.188;-0.945;-0.582;-0.683;-0.708;-1.012;-0.666;-0.779;-0.396;-0.743;-1.121;-1.503;-0.544;0.335;-0.877;-0.941;-0.961;-0.203;-0.691;-0.5;-0.478;-0.06;0.375;0.801;1.665;-0.416;-0.14;-0.494;-0.13;-0.631;-0.942;0.976;-0.357;-0.2;1.832;1.038;-0.06;0.385;0.751;0.0;-0.621;nan;nan 0.978;0.986;0.985;0.991;0.991;0.985;0.987;0.963;0.989;0.984;0.981;0.988;0.99;0.982;0.981;0.958;0.985;0.985;0.984;0.981;0.975;0.994;0.991;0.991;0.978;0.984;0.973;0.978;0.98;0.98;0.977;0.991;0.986;0.984;0.982;0.985;0.976;0.981;0.978;0.987;0.977;0.98;0.986;0.987;0.984;0.972;0.984;0.973;0.971;0.917 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;7;5;9;7;10;8;7;7;5;6;5;8;12;7;12;9;9;9;5;10;8;8;8;12;10;7;9;6;9;10;10;10;6;8;13;15;13;10;12;12;10;10;13;7;12;9;None 12;4;8;6;4;8;6;9;7;6;6;4;5;4;7;11;6;11;8;8;8;4;9;7;7;7;11;9;6;8;5;8;9;9;9;5;7;12;14;12;9;11;11;9;9;12;6;11;9;5 12;4;8;6;4;8;6;9;7;6;6;4;5;4;7;11;6;11;8;8;8;4;9;7;7;7;11;9;6;8;5;8;9;9;9;5;7;12;14;12;9;11;11;9;9;12;6;11;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;None 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4HZ2_A:TYR.26-.;4HZ2_A:GLY.27-.;4HZ2_A:MET.28-.;4HZ2_A:SER.31-.;4HZ2_A:GLY.32-.;4HZ2_A:ASN.33-.;4HZ2_A:CYS.34-.;4HZ2_A:LYS.36-.;4HZ2_A:THR.53-.;4HZ2_A:SER.54-A;4HZ2_A:SER.55-.;4HZ2_A:GLY.56-.;4HZ2_A:ALA.57-.;4HZ2_A:GLY.59-.;4HZ2_A:THR.60-.;4HZ2_A:ARG.61-A;4HZ2_A:SER.62-.;4HZ2_A:PHE.65-.;4HZ2_A:LEU.66-.;4HZ2_A:ASN.69-.;4HZ2_A:ILE.71-.;4HZ2_A:GLY.72-.;4HZ2_A:LYS.73-.;4HZ2_A:VAL.74-.;4HZ2_A:PRO.75-.;4HZ2_A:VAL.76-.;4HZ2_A:ARG.86-.;4HZ2_A:GLU.87-.;4HZ2_A:SER.88-.;4HZ2_A:ASN.89-.;4HZ2_A:ALA.90-.;4HZ2_A:ILE.91-.;4HZ2_A:GLU.119-.;4HZ2_A:GLN.120-.;4HZ2_A:GLU.124-.;4HZ2_A:ALA.128-.;4HZ2_A:VAL.129-.;4HZ2_A:TYR.132-.;4HZ2_A:TRP.136-.;4HZ2_A:TYR.186-.;4HZ2_B:GLU.114-.;4HZ2_B:PHE.117-.;4HZ2_B:PHE.118-.;4HZ2_B:GLU.119-.;4HZ2_B:GLN.120-.;4HZ2_B:TYR.121-.;4HZ2_B:SER.122-.;4HZ2_B:ARG.153-.;4HZ2_D:BEZ..-.;4HZ2_E:UNL..-. 11.0 0.0 2.0 1.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 18.6;16.69;15.95;17.02;16.38;16.34;19.08;18.28;21.8;18.4;19.51;20.05;18.94;22.79;26.5;22.9;29.1;71.81;32.51;51.36 18.600000381469727;16.690000534057617;15.949999809265137;17.020000457763672;16.3799991607666;16.34000015258789;19.079999923706055;18.280000686645508;21.799999237060547;18.399999618530273;19.510000228881836;20.049999237060547;18.940000534057617;22.790000915527344;26.5;22.899999618530273;29.100000381469727;71.81000518798828;32.5099983215332;51.36000061035156 16.289999961853027;16.280000686645508;16.09000015258789;15.510000228881836;15.924999713897705;17.030000686645508;17.56999969482422;18.149999618530273;18.34000015258789;18.0649995803833;20.114999771118164;19.255001068115234;18.31999969482422;18.420000076293945;21.15499973297119;21.475000381469727;19.645000457763672;20.049999237060547;19.510000228881836;21.799999237060547 True 20.0 20.0 0.0 0.371424913406372 1.3642442226409912 1.5 0.1994 0.1381 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.4 5.6 3817.0 1.1262949100128523 26.78882029274685 20.96999931335449 1.5 1.48 1.000 4HZ2 True 0.0612999999999999 False False 4HZ2_GSH_C 4hz2 2012-11-14 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.5 4hz2__1__1.A_1.B__1.C_1.D_1.E 4hz2 1 holo 47 30 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.C;1.D;1.E A;A;A 2;3;4 4hz2__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.3271500000000005;12.7102;46.812799999999996 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 11 25 21 1.A_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_87_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_120_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_73_type:hydrophobic_contacts;1.A_73_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_60_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_121_type:hydrophobic_contacts;1.B_121_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.D;1.H;1.G;1.E A;B;A;A 3;5;5;4 1.A_120_98;1.A_61_39;1.A_87_65;1.A_33_11;1.A_60_38;1.A_89_67;1.A_88_66;1.A_74_52;1.A_36_14;1.A_73_51;1.B_121_99 1.A_28_6;1.A_31_9;1.A_33_11;1.A_36_14;1.A_55_33;1.A_56_34;1.A_60_38;1.A_61_39;1.A_71_49;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_86_64;1.A_87_65;1.A_88_66;1.A_89_67;1.A_119_97;1.A_120_98;1.A_124_102;1.A_132_110;1.B_117_95;1.B_118_96;1.B_121_99;1.B_122_100 14.0 0.89 18.0 1.12 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['677', '117', '1624', '285'] ['45.09', '106.06', '16.66', '139.43'] ['34.98', '18.08', '7.25', '60.41'] ['0.90', '0.61', '0.00', '0.09'] ['4.87', '2.56', '4.74', '4.91'] ['137.42', '-173.37', '-22.13', '179.31'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.06'] ['2.32'] ['121.30'] ['C3', 'HB23'] ['2.18', '2.09'] ['0.57', '0.50'] ['10', '12'] GSH -1491120 346 4HZ2__C__GSH__B 0.968 0.075 24.31 1.0 40.0 1.0 A 301.0 C 2.0 . B False 0.052;0.038;0.052;0.044;0.06;0.071;0.051;0.109;0.044;0.059;0.054;0.048;0.041;0.05;0.051;0.084;0.051;0.046;0.039;0.064;0.099;0.04;0.064;0.054;0.077;0.063;0.078;0.087;0.085;0.112;0.115;0.141;0.091;0.097;0.086;0.077;0.065;0.05;0.106;0.069;0.105;0.139;0.114;0.114;0.127;0.105;0.088;0.071;0.077;0.111 -0.88;-0.92;-0.811;-0.884;-0.455;-0.41;-0.722;-0.188;-0.945;-0.582;-0.683;-0.708;-1.012;-0.666;-0.779;-0.396;-0.743;-1.121;-1.503;-0.544;0.335;-0.877;-0.941;-0.961;-0.203;-0.691;-0.5;-0.478;-0.06;0.375;0.801;1.665;-0.416;-0.14;-0.494;-0.13;-0.631;-0.942;0.976;-0.357;-0.2;1.832;1.038;-0.06;0.385;0.751;0.0;-0.621;nan;nan 0.978;0.986;0.985;0.991;0.991;0.985;0.987;0.963;0.989;0.984;0.981;0.988;0.99;0.982;0.981;0.958;0.985;0.985;0.984;0.981;0.975;0.994;0.991;0.991;0.978;0.984;0.973;0.978;0.98;0.98;0.977;0.991;0.986;0.984;0.982;0.985;0.976;0.981;0.978;0.987;0.977;0.98;0.986;0.987;0.984;0.972;0.984;0.973;0.971;0.917 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;1.0;1.0;0.6363636363636364;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.33;15.0;13.72;16.57;15.49;15.01;18.62;17.81;19.73;19.97;17.82;22.38;13.63;15.52;15.67;16.76;14.7;17.56;16.54;16.92;15.61;16.31;21.79;19.59;14.39;13.57;14.28;15.29;17.92;17.25;13.75;13.51;13.6;13.65;14.07;14.2;15.16;13.96;13.65;15.3;16.64;16.81;14.32;15.38;15.27;14.82;15.46;20.22;15.65;15.49;12.06;15.22;14.12;16.06;15.25;16.11;13.26;15.11;13.34;17.37;18.32;17.53;17.3;18.22;15.44;14.2;15.22;18.34;22.26;18.52;18.29;20.35;23.12;27.65;26.73;27.25;19.22;19.7;18.94;18.52;18.99;19.28;16.41;19.37;21.1;17.3;16.08;15.62;17.24;15.61;17.1;15.2;19.17;17.2;19.12;18.44;14.7;16.01;16.37;22.67;18.89;23.89;29.33;25.58;21.09;21.69;22.69;16.77;16.72;18.02;19.98;18.33;18.5;15.36;16.49;18.04;17.38;15.71;15.36;15.77;14.81;17.51;16.74;19.17;17.22;16.38;19.86;20.62;17.95;16.63;20.33;18.34;15.68;16.93;20.42;15.6;18.33;16.54;17.46;15.86;16.77;16.71;21.08;17.29;17.47;20.44;26.27;19.8;15.03;17.58;15.48;16.15;15.9;16.96;12.63;16.4;18.15;17.48;25.28;31.96;41.01;14.25;17.98;15.49;17.02;15.33;19.29;21.16;14.6;14.29;14.22;14.84;15.5;16.14;15.51;14.52;13.39;16.04;16.28;15.41;17.73;17.32;14.01;15.1;12.74;15.52;17.51;20.18;24.6;20.78;24.47;24.22;20.96;12.76;13.73;13.61;15.17;13.21;13.61;16.37;18.79;17.14;12.66;12.53;11.58;12.58;13.42;12.78;14.03;12.29;12.26;14.65;13.67;14.26;16.73;14.12;14.08;11.63;11.94;13.77;14.82;11.95;14.47;13.54;14.24;12.88;13.88;18.52;16.3;13.1;13.19;14.47;16.74;12.94;13.25;14.12;16.01;17.62;14.49;14.9;16.14;16.31;15.42;17.99;17.04;18.25;17.96;14.12;14.25;14.36;15.45;13.78;15.37;23.17;17.57;23.28;16.09;16.21;13.53;14.64;17.54;15.68;17.18;18.57;16.43;21.02;19.93;20.46;17.46;18.06;19.98;21.53;16.69;16.39;20.18;25.27;21.82;32.86;24.19;34.21;20.19;24.44;22.89;24.36;20.49;25.81;21.6;24.32;28.38;29.0;27.82;35.95;40.96;32.5;12.96;14.64;14.14;15.84;15.23;12.69;16.2;13.88;16.79;13.91;14.38;16.09;12.8;12.32;11.83;14.24;14.4;15.35;17.97;18.41;18.89;13.1;15.41;15.09;14.57;13.88;13.1;14.35;16.37;14.53;15.58;14.21;14.27;14.73;13.69;14.5;14.01;15.21;18.06;13.76;16.17;14.74;16.28;13.41;16.04;15.11;16.1;15.94;14.51;14.9;16.99;19.09;15.32;16.96;13.65;17.36;16.3;19.23;24.91;23.15;20.1;15.96;16.28;15.35;16.15;15.54;17.92;18.19;18.26;17.64;23.55;22.5;22.25;14.63;15.29;19.17;16.95;17.59;19.79;18.47;21.34;21.1;18.59;18.5;25.68;32.97;39.58;52.4;45.38;60.65;22.38;21.25;24.53;15.75;20.57;25.19;21.15;19.41;17.34;34.07;28.86;38.24;35.34;34.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;7;5;9;7;10;8;7;7;5;6;5;8;12;7;12;9;9;9;5;10;8;8;8;12;10;7;9;6;9;10;10;10;6;8;13;15;13;10;12;12;10;10;13;7;12;9;None 12;4;8;6;4;8;6;9;7;6;6;4;5;4;7;11;6;11;8;8;8;4;9;7;7;7;11;9;6;8;5;8;9;9;9;5;7;12;14;12;9;11;11;9;9;12;6;11;9;5 12;4;8;6;4;8;6;9;7;6;6;4;5;4;7;11;6;11;8;8;8;4;9;7;7;7;11;9;6;8;5;8;9;9;9;5;7;12;14;12;9;11;11;9;9;12;6;11;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;None L;P;L;L;P;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;None ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ignored'] True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4HZ2_A:TYR.26-.;4HZ2_A:GLY.27-.;4HZ2_A:MET.28-.;4HZ2_A:SER.31-.;4HZ2_A:GLY.32-.;4HZ2_A:ASN.33-.;4HZ2_A:CYS.34-.;4HZ2_A:LYS.36-.;4HZ2_A:THR.53-.;4HZ2_A:SER.54-B;4HZ2_A:SER.55-.;4HZ2_A:GLY.56-.;4HZ2_A:ALA.57-.;4HZ2_A:GLY.59-.;4HZ2_A:THR.60-.;4HZ2_A:ARG.61-B;4HZ2_A:SER.62-.;4HZ2_A:PHE.65-.;4HZ2_A:LEU.66-.;4HZ2_A:ASN.69-.;4HZ2_A:ILE.71-.;4HZ2_A:GLY.72-.;4HZ2_A:LYS.73-.;4HZ2_A:VAL.74-.;4HZ2_A:PRO.75-.;4HZ2_A:VAL.76-.;4HZ2_A:ARG.86-.;4HZ2_A:GLU.87-.;4HZ2_A:SER.88-.;4HZ2_A:ASN.89-.;4HZ2_A:ALA.90-.;4HZ2_A:ILE.91-.;4HZ2_A:GLU.119-.;4HZ2_A:GLN.120-.;4HZ2_A:GLU.124-.;4HZ2_A:ALA.128-.;4HZ2_A:VAL.129-.;4HZ2_A:TYR.132-.;4HZ2_A:TRP.136-.;4HZ2_A:TYR.186-.;4HZ2_B:GLU.114-.;4HZ2_B:PHE.117-.;4HZ2_B:PHE.118-.;4HZ2_B:GLU.119-.;4HZ2_B:GLN.120-.;4HZ2_B:TYR.121-.;4HZ2_B:SER.122-.;4HZ2_B:ARG.153-.;4HZ2_D:BEZ..-.;4HZ2_E:UNL..-. 11.0 0.0 2.0 1.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 18.6;16.69;15.95;17.02;16.38;16.34;19.1;18.28;21.8;18.4;19.41;20.06;18.95;22.8;26.5;22.64;27.27;61.9;32.89;47.54 18.600000381469727;16.690000534057617;15.949999809265137;17.020000457763672;16.3799991607666;16.34000015258789;19.079999923706055;18.280000686645508;21.799999237060547;18.399999618530273;19.510000228881836;20.049999237060547;18.940000534057617;22.790000915527344;26.5;22.899999618530273;29.100000381469727;71.81000518798828;32.5099983215332;51.36000061035156 16.289999961853027;16.280000686645508;16.09000015258789;15.510000228881836;15.924999713897705;17.030000686645508;17.56999969482422;18.149999618530273;18.34000015258789;18.0649995803833;20.114999771118164;19.255001068115234;18.31999969482422;18.420000076293945;21.15499973297119;21.475000381469727;19.645000457763672;20.049999237060547;19.510000228881836;21.799999237060547 False 20.0 20.0 0.0 0.3686285018920898 1.3642442226409912 1.5 0.1994 0.1381 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.4 5.6 3817.0 1.1262949100128523 26.78882029274685 20.96999931335449 1.5 1.48 1.000 4HZ2 True 0.0612999999999999 False False 4HZ2_GSH_C 4hz2 2012-11-14 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.5 4hz2__1__1.A_1.B__1.C_1.D_1.E 4hz2 1 holo 47 30 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.C;1.D;1.E A;A;A 2;3;4 4hz2__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.3271500000000005;12.7102;46.812799999999996 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 11 25 21 1.A_74_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_87_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_120_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_73_type:hydrophobic_contacts;1.A_73_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_73_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_33_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_60_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_121_type:hydrophobic_contacts;1.B_121_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.D;1.H;1.G;1.E A;B;A;A 3;5;5;4 1.A_120_98;1.A_61_39;1.A_87_65;1.A_33_11;1.A_60_38;1.A_89_67;1.A_88_66;1.A_74_52;1.A_36_14;1.A_73_51;1.B_121_99 1.A_28_6;1.A_31_9;1.A_33_11;1.A_36_14;1.A_55_33;1.A_56_34;1.A_60_38;1.A_61_39;1.A_71_49;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_86_64;1.A_87_65;1.A_88_66;1.A_89_67;1.A_119_97;1.A_120_98;1.A_124_102;1.A_132_110;1.B_117_95;1.B_118_96;1.B_121_99;1.B_122_100 14.0 0.89 18.0 1.01 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2'] ['677', '117'] ['45.07', '105.91'] ['35.00', '18.04'] ['0.87', '0.45'] ['4.87', '2.56'] ['137.45', '-173.21'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.07'] ['2.32'] ['121.29'] ['HB23'] ['2.10'] ['0.50'] ['13'] GSH -1491123 349 4HZ2__F__GSH 0.951 0.086 38.3 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.09;0.137;0.086;0.091;0.097;0.114;0.088;0.062;0.07;0.043;0.045;0.046;0.047;0.068;0.081;0.063;0.05;0.111;0.051;0.124;0.194;0.22;0.29;0.156;0.101;0.166;0.131;0.141;0.063;0.077;0.086;0.059;0.052;0.067;0.045;0.072;0.087;0.096;0.113;0.097;0.089;0.114;0.127;0.07;0.054;0.046;0.06;0.048;0.099;0.066 -0.432;1.768;0.149;-0.416;-0.14;1.028;0.0;-0.777;-0.326;-0.814;-0.961;-0.751;-0.823;-0.285;-0.218;-0.344;-0.976;-0.154;-0.779;0.723;2.129;2.928;5.091;1.575;0.412;1.022;1.578;1.569;-0.563;-0.361;0.095;-1.025;-1.021;-0.424;-1.231;-0.604;-0.478;0.161;0.395;0.36;0.019;-0.06;0.385;-0.741;-0.694;-1.201;-0.811;-1.003;0.732;-0.449 0.96;0.986;0.985;0.986;0.984;0.946;0.99;0.989;0.981;0.976;0.985;0.99;0.985;0.992;0.985;0.981;0.984;0.971;0.982;0.966;0.967;0.956;0.949;0.97;0.951;0.951;0.945;0.956;0.95;0.944;0.964;0.973;0.98;0.962;0.981;0.97;0.977;0.985;0.988;0.984;0.992;0.987;0.984;0.978;0.977;0.988;0.968;0.979;0.934;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4HZ2_A:GLU.114-.;4HZ2_A:PHE.117-.;4HZ2_A:PHE.118-.;4HZ2_A:GLU.119-.;4HZ2_A:GLN.120-.;4HZ2_A:TYR.121-.;4HZ2_A:SER.122-.;4HZ2_A:ARG.153-.;4HZ2_B:TYR.26-.;4HZ2_B:GLY.27-.;4HZ2_B:MET.28-.;4HZ2_B:GLY.30-.;4HZ2_B:SER.31-.;4HZ2_B:GLY.32-.;4HZ2_B:ASN.33-.;4HZ2_B:CYS.34-.;4HZ2_B:TRP.35-.;4HZ2_B:LYS.36-.;4HZ2_B:THR.53-.;4HZ2_B:SER.54-.;4HZ2_B:SER.55-.;4HZ2_B:GLY.56-.;4HZ2_B:ALA.57-.;4HZ2_B:GLY.59-.;4HZ2_B:THR.60-.;4HZ2_B:ARG.61-.;4HZ2_B:PHE.65-.;4HZ2_B:LEU.66-.;4HZ2_B:ASN.69-.;4HZ2_B:ILE.71-.;4HZ2_B:GLY.72-.;4HZ2_B:LYS.73-.;4HZ2_B:VAL.74-.;4HZ2_B:PRO.75-.;4HZ2_B:VAL.76-.;4HZ2_B:ARG.86-.;4HZ2_B:GLU.87-.;4HZ2_B:SER.88-.;4HZ2_B:ASN.89-.;4HZ2_B:ALA.90-.;4HZ2_B:ILE.91-.;4HZ2_B:GLU.119-.;4HZ2_B:GLN.120-.;4HZ2_B:GLU.124-.;4HZ2_B:ALA.128-.;4HZ2_B:VAL.129-.;4HZ2_B:ARG.131-.;4HZ2_B:TYR.132-.;4HZ2_B:TRP.136-.;4HZ2_B:TYR.186-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 21.93;20.8;19.15;20.42;20.79;25.64;24.19;19.42;29.35;25.81;32.67;26.39;27.28;51.27;48.25;39.84;54.29;98.86;80.65;78.97 21.93000030517578;20.799999237060547;19.149999618530273;20.420000076293945;20.790000915527344;25.64000129699707;24.190000534057617;19.420000076293945;29.349998474121094;25.809999465942383;32.66999816894531;26.389999389648438;27.280000686645508;51.27000045776367;48.25;39.84000015258789;54.290000915527344;98.86000061035156;80.6500015258789;78.97000122070312 18.399999618530273;19.270000457763672;19.23000144958496;19.459999084472656;18.299999237060547;20.469999313354492;21.170000076293945;23.09000015258789;23.799999237060547;23.390000343322754;24.910000801086426;27.760000228881836;27.550000190734863;24.720001220703125;21.369998931884766;33.40500068664551;35.420000076293945;36.36000061035156;37.560001373291016;37.59499931335449 False 20.0 20.0 0.0 0.3643169403076172 1.3642442226409912 1.5 0.1994 0.1381 3.35 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.4 5.6 3817.0 1.1262949100128523 26.78882029274685 20.96999931335449 1.5 1.48 1.000 4HZ2 True 0.0612999999999999 False False 4HZ2_GSH_F 4hz2 2012-11-14 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.5 4hz2__1__1.A_1.B__1.F 4hz2 1 artifact 27 15 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.F B 2 4hz2__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 21.036399999999997;29.59325;51.5053 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 27 15 1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_120_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_120_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_73_type:hydrophobic_contacts;1.B_73_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_121_type:hydrophobic_contacts 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.A;1.B A;B 1;1 230;230 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__A7ILT8 1.H B 5 1.A_121_99;1.B_120_98;1.B_89_67;1.B_73_51;1.B_33_11;1.B_74_52;1.B_60_38;1.B_87_65;1.B_88_66;1.B_36_14 1.A_117_95;1.A_118_96;1.A_121_99;1.A_122_100;1.B_28_6;1.B_31_9;1.B_32_10;1.B_33_11;1.B_34_12;1.B_36_14;1.B_54_32;1.B_55_33;1.B_56_34;1.B_60_38;1.B_61_39;1.B_72_50;1.B_73_51;1.B_74_52;1.B_75_53;1.B_86_64;1.B_87_65;1.B_88_66;1.B_89_67;1.B_119_97;1.B_120_98;1.B_124_102;1.B_186_164 15.0 1.04 18.0 1.13 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '1178', '1624'] ['99.39', '106.89', '34.72', '34.80'] ['43.36', '40.07', '6.92', '5.94'] ['3.98', '0.02', '4.65', '5.78'] ['3.64', '4.43', '0.17', '0.31'] ['139.13', '-41.80', '-139.14', '40.52'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.65'] ['1.56'] ['CG1,CB1,CA1', 'CB2,CA2,C2'] ['29', '85'] ['113.84', '109.76'] ['2.33', '2.06'] ['1.19', '1.39'] ['-2.27', '2.94'] ['108.55', '115.83'] ['HB22', 'HA31'] ['1.99', '2.16'] ['0.61', '0.45'] ['5', '16'] Fail GSH -1509804 157 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__1.A_2.A_9.A__1.M_1.N 3leo 1 holo 55 33 1.A;2.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.M;1.N A;A 6;7 3leo__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 -13.400650000000002;-5.32275;63.9923 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;9.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;9.A_31_type:hydrophobic_contacts;9.A_32_type:hydrophobic_contacts;9.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;9.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;9.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;9.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.N;1.Q A;A 7;9 1.A_98_97;1.A_102_101;1.A_63_62;1.A_56_55;9.A_31_30;9.A_35_34;9.A_58_57;9.A_32_31 1.A_56_55;1.A_57_56;1.A_59_58;1.A_60_59;1.A_63_62;1.A_64_63;1.A_95_94;1.A_98_97;1.A_102_101;1.A_109_108;1.A_110_109;1.A_113_112;9.A_27_26;9.A_28_27;9.A_29_28;9.A_31_30;9.A_32_31;9.A_35_34;9.A_42_41;9.A_43_42;9.A_44_43;9.A_45_44;9.A_51_50;9.A_55_54;9.A_58_57;9.A_59_58 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509806 159 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__1.A_11.A_2.A__2.M_2.N 3leo 1 holo 55 33 1.A;11.A;2.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;11.A;2.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.M;2.N A;A 6;7 3leo__1__2.M 2 M GSH SMALLMOLECULE cofactor 11 13.400650000000002;5.32275;63.9923 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 2.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;11.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;11.A_31_type:hydrophobic_contacts;11.A_32_type:hydrophobic_contacts;11.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.N;2.Q A;A 7;9 11.A_31_30;11.A_35_34;11.A_58_57;11.A_32_31;2.A_56_55;2.A_102_101;2.A_98_97;2.A_63_62 2.A_56_55;2.A_57_56;2.A_59_58;2.A_60_59;2.A_63_62;2.A_64_63;2.A_95_94;2.A_98_97;2.A_102_101;2.A_109_108;2.A_110_109;2.A_113_112;11.A_27_26;11.A_28_27;11.A_29_28;11.A_31_30;11.A_32_31;11.A_35_34;11.A_42_41;11.A_43_42;11.A_44_43;11.A_45_44;11.A_51_50;11.A_55_54;11.A_58_57;11.A_59_58 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509808 161 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__12.A_3.A_4.A__3.M_3.N 3leo 1 holo 55 33 12.A;3.A;4.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 12.A;3.A;4.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.M;3.N A;A 6;7 3leo__1__3.M 3 M GSH SMALLMOLECULE cofactor 11 13.400650000000002;-5.32275;105.54769999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 3.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;12.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;12.A_31_type:hydrophobic_contacts;12.A_32_type:hydrophobic_contacts;12.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;12.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 12.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 12.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.N;3.Q A;A 7;9 12.A_31_30;12.A_35_34;12.A_58_57;12.A_32_31;3.A_64_63;3.A_102_101;3.A_63_62;3.A_56_55 3.A_56_55;3.A_57_56;3.A_59_58;3.A_60_59;3.A_63_62;3.A_64_63;3.A_95_94;3.A_98_97;3.A_102_101;3.A_109_108;3.A_110_109;3.A_113_112;12.A_27_26;12.A_28_27;12.A_29_28;12.A_31_30;12.A_32_31;12.A_35_34;12.A_42_41;12.A_43_42;12.A_44_43;12.A_45_44;12.A_51_50;12.A_55_54;12.A_58_57;12.A_59_58 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509810 163 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__10.A_3.A_4.A__4.M_4.N 3leo 1 holo 55 33 10.A;3.A;4.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.A;3.A;4.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 4.M;4.N A;A 6;7 3leo__1__4.M 4 M GSH SMALLMOLECULE cofactor 11 -13.400650000000002;5.32275;105.54769999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 4.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;4.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;4.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;4.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;10.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;10.A_31_type:hydrophobic_contacts;10.A_32_type:hydrophobic_contacts;10.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;10.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;4.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.A;4.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 4.N;4.Q A;A 7;9 10.A_31_30;10.A_35_34;10.A_58_57;10.A_32_31;4.A_56_55;4.A_64_63;4.A_102_101;4.A_63_62 4.A_56_55;4.A_57_56;4.A_59_58;4.A_60_59;4.A_63_62;4.A_64_63;4.A_95_94;4.A_98_97;4.A_102_101;4.A_109_108;4.A_110_109;4.A_113_112;10.A_27_26;10.A_28_27;10.A_29_28;10.A_31_30;10.A_32_31;10.A_35_34;10.A_42_41;10.A_43_42;10.A_44_43;10.A_45_44;10.A_51_50;10.A_55_54;10.A_58_57;10.A_59_58 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509812 165 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__1.A_5.A_6.A__5.M_5.N 3leo 1 holo 55 34 1.A;5.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;5.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 5.M;5.N A;A 6;7 3leo__1__5.M 5 M GSH SMALLMOLECULE cofactor 11 -5.32275;-20.7777;71.36934999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 5.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;5.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;5.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;5.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;5.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;5.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;5.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_31_type:hydrophobic_contacts;1.A_32_type:hydrophobic_contacts;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;5.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;5.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 5.Q;5.N A;A 9;7 5.A_98_97;5.A_56_55;5.A_63_62;5.A_102_101;1.A_58_57;1.A_31_30;1.A_32_31;1.A_35_34 1.A_27_26;1.A_28_27;1.A_29_28;1.A_31_30;1.A_32_31;1.A_35_34;1.A_42_41;1.A_43_42;1.A_44_43;1.A_45_44;1.A_51_50;1.A_55_54;1.A_58_57;1.A_59_58;5.A_56_55;5.A_57_56;5.A_59_58;5.A_60_59;5.A_63_62;5.A_64_63;5.A_95_94;5.A_98_97;5.A_102_101;5.A_109_108;5.A_110_109;5.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509814 167 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__3.A_5.A_6.A__6.M_6.N 3leo 1 holo 55 32 3.A;5.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.A;5.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 6.M;6.N A;A 6;7 3leo__1__6.M 6 M GSH SMALLMOLECULE cofactor 11 5.32275;-20.7777;98.17065000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 6.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;6.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;6.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;6.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;3.A_31_type:hydrophobic_contacts;3.A_32_type:hydrophobic_contacts;3.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 3.A;6.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.A;6.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 6.N;6.Q A;A 7;9 3.A_58_57;3.A_31_30;3.A_32_31;3.A_35_34;6.A_63_62;6.A_102_101;6.A_64_63;6.A_56_55 3.A_27_26;3.A_28_27;3.A_29_28;3.A_31_30;3.A_32_31;3.A_35_34;3.A_42_41;3.A_43_42;3.A_44_43;3.A_45_44;3.A_51_50;3.A_55_54;3.A_58_57;3.A_59_58;6.A_56_55;6.A_57_56;6.A_59_58;6.A_60_59;6.A_63_62;6.A_64_63;6.A_95_94;6.A_98_97;6.A_102_101;6.A_109_108;6.A_110_109;6.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509816 169 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__4.A_7.A_8.A__7.M_7.N 3leo 1 holo 55 32 4.A;7.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 4.A;7.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 7.M;7.N A;A 6;7 3leo__1__7.M 7 M GSH SMALLMOLECULE cofactor 11 -5.32275;20.7777;98.17065000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 7.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;7.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;7.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;7.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;7.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;7.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;4.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;4.A_31_type:hydrophobic_contacts;4.A_32_type:hydrophobic_contacts;4.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;4.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 4.A;7.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 4.A;7.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 7.Q;7.N A;A 9;7 4.A_58_57;4.A_31_30;4.A_32_31;4.A_35_34;7.A_63_62;7.A_56_55;7.A_102_101;7.A_64_63 4.A_27_26;4.A_28_27;4.A_29_28;4.A_31_30;4.A_32_31;4.A_35_34;4.A_42_41;4.A_43_42;4.A_44_43;4.A_45_44;4.A_51_50;4.A_55_54;4.A_58_57;4.A_59_58;7.A_56_55;7.A_57_56;7.A_59_58;7.A_60_59;7.A_63_62;7.A_64_63;7.A_95_94;7.A_98_97;7.A_102_101;7.A_109_108;7.A_110_109;7.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509818 171 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__2.A_7.A_8.A__8.M_8.N 3leo 1 holo 55 34 2.A;7.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;7.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 8.M;8.N A;A 6;7 3leo__1__8.M 8 M GSH SMALLMOLECULE cofactor 11 5.32275;20.7777;71.36934999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 8.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;8.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;8.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;8.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;8.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;8.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;8.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_31_type:hydrophobic_contacts;2.A_32_type:hydrophobic_contacts;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;8.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;8.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 8.Q;8.N A;A 9;7 2.A_58_57;2.A_31_30;2.A_32_31;2.A_35_34;8.A_102_101;8.A_63_62;8.A_98_97;8.A_56_55 2.A_27_26;2.A_28_27;2.A_29_28;2.A_31_30;2.A_32_31;2.A_35_34;2.A_42_41;2.A_43_42;2.A_44_43;2.A_45_44;2.A_51_50;2.A_55_54;2.A_58_57;2.A_59_58;8.A_56_55;8.A_57_56;8.A_59_58;8.A_60_59;8.A_63_62;8.A_64_63;8.A_95_94;8.A_98_97;8.A_102_101;8.A_109_108;8.A_110_109;8.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509820 173 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__10.A_5.A_9.A__9.M_9.N 3leo 1 holo 55 34 10.A;5.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.A;5.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 9.M;9.N A;A 6;7 3leo__1__9.M 9 M GSH SMALLMOLECULE cofactor 11 -20.7777;-13.400650000000002;79.44725000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 9.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;9.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;9.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;9.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;9.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;9.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;9.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;5.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;5.A_31_type:hydrophobic_contacts;5.A_32_type:hydrophobic_contacts;5.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;5.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 5.A;9.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 5.A;9.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 9.N;9.Q A;A 7;9 5.A_35_34;5.A_32_31;5.A_58_57;5.A_31_30;9.A_102_101;9.A_63_62;9.A_64_63;9.A_56_55 5.A_27_26;5.A_28_27;5.A_29_28;5.A_31_30;5.A_32_31;5.A_35_34;5.A_42_41;5.A_43_42;5.A_44_43;5.A_45_44;5.A_51_50;5.A_55_54;5.A_58_57;5.A_59_58;9.A_56_55;9.A_57_56;9.A_59_58;9.A_60_59;9.A_63_62;9.A_64_63;9.A_95_94;9.A_98_97;9.A_102_101;9.A_109_108;9.A_110_109;9.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509822 175 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__10.A_7.A_9.A__10.M_10.N 3leo 1 holo 55 32 10.A;7.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.A;7.A;9.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.M;10.N A;A 6;7 3leo__1__10.M 10 M GSH SMALLMOLECULE cofactor 11 -20.7777;13.400650000000002;90.09275000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 10.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;10.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;10.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;10.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;10.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;10.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;7.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;7.A_31_type:hydrophobic_contacts;7.A_32_type:hydrophobic_contacts;7.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;7.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 10.A;7.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.A;7.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 10.Q;10.N A;A 9;7 7.A_35_34;7.A_32_31;7.A_58_57;7.A_31_30;10.A_63_62;10.A_102_101;10.A_98_97;10.A_56_55 7.A_27_26;7.A_28_27;7.A_29_28;7.A_31_30;7.A_32_31;7.A_35_34;7.A_42_41;7.A_43_42;7.A_44_43;7.A_45_44;7.A_51_50;7.A_55_54;7.A_58_57;7.A_59_58;10.A_56_55;10.A_57_56;10.A_59_58;10.A_60_59;10.A_63_62;10.A_64_63;10.A_95_94;10.A_98_97;10.A_102_101;10.A_109_108;10.A_110_109;10.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509824 177 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__11.A_12.A_8.A__11.M_11.N 3leo 1 holo 55 34 11.A;12.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.A;12.A;8.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.M;11.N A;A 6;7 3leo__1__11.M 11 M GSH SMALLMOLECULE cofactor 11 20.7777;13.400650000000002;79.44725000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 11.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;11.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;11.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;11.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;11.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;11.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;8.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;8.A_31_type:hydrophobic_contacts;8.A_32_type:hydrophobic_contacts;8.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;8.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 11.A;8.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.A;8.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.N;11.Q A;A 7;9 8.A_35_34;8.A_32_31;8.A_58_57;8.A_31_30;11.A_102_101;11.A_63_62;11.A_64_63;11.A_56_55 8.A_27_26;8.A_28_27;8.A_29_28;8.A_31_30;8.A_32_31;8.A_35_34;8.A_42_41;8.A_43_42;8.A_44_43;8.A_45_44;8.A_51_50;8.A_55_54;8.A_58_57;8.A_59_58;11.A_56_55;11.A_57_56;11.A_59_58;11.A_60_59;11.A_63_62;11.A_64_63;11.A_95_94;11.A_98_97;11.A_102_101;11.A_109_108;11.A_110_109;11.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509826 179 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__1__11.A_12.A_6.A__12.M_12.N 3leo 1 holo 55 32 11.A;12.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 11.A;12.A;6.A A;A;A 1;1;1 155;155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 12.M;12.N A;A 6;7 3leo__1__12.M 12 M GSH SMALLMOLECULE cofactor 11 20.7777;-13.400650000000002;90.09275000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 11 12.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;12.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;12.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;12.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;12.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;12.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;6.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;6.A_31_type:hydrophobic_contacts;6.A_32_type:hydrophobic_contacts;6.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;6.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 12.A;6.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 12.A;6.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 12.N;12.Q A;A 7;9 6.A_35_34;6.A_32_31;6.A_58_57;6.A_31_30;12.A_63_62;12.A_102_101;12.A_98_97;12.A_56_55 6.A_27_26;6.A_28_27;6.A_29_28;6.A_31_30;6.A_32_31;6.A_35_34;6.A_42_41;6.A_43_42;6.A_44_43;6.A_45_44;6.A_51_50;6.A_55_54;6.A_58_57;6.A_59_58;12.A_56_55;12.A_57_56;12.A_59_58;12.A_60_59;12.A_63_62;12.A_64_63;12.A_95_94;12.A_98_97;12.A_102_101;12.A_109_108;12.A_110_109;12.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509828 181 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__2__1.A_3.A__1.M_1.N 3leo 2 holo 52 31 1.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.M;1.N A;A 6;7 3leo__2__1.M 1 M GSH SMALLMOLECULE cofactor 11 -13.400650000000002;-5.32275;63.9923 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;3.A_31_type:hydrophobic_contacts;3.A_32_type:hydrophobic_contacts;3.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.N;1.Q A;A 7;9 1.A_98_97;1.A_102_101;1.A_63_62;1.A_56_55;3.A_31_30;3.A_35_34;3.A_58_57;3.A_32_31 1.A_56_55;1.A_57_56;1.A_59_58;1.A_60_59;1.A_63_62;1.A_64_63;1.A_95_94;1.A_98_97;1.A_102_101;1.A_109_108;1.A_110_109;1.A_113_112;3.A_27_26;3.A_28_27;3.A_29_28;3.A_31_30;3.A_32_31;3.A_35_34;3.A_42_41;3.A_43_42;3.A_44_43;3.A_45_44;3.A_51_50;3.A_55_54;3.A_58_57;3.A_59_58 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509830 183 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__2__1.A_2.A__2.M_2.N 3leo 2 holo 52 32 1.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.M;2.N A;A 6;7 3leo__2__2.M 2 M GSH SMALLMOLECULE cofactor 11 -5.32275;-20.7777;71.36934999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 2.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_31_type:hydrophobic_contacts;1.A_32_type:hydrophobic_contacts;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.N;2.Q A;A 7;9 2.A_98_97;2.A_56_55;2.A_63_62;2.A_102_101;1.A_58_57;1.A_31_30;1.A_32_31;1.A_35_34 1.A_27_26;1.A_28_27;1.A_29_28;1.A_31_30;1.A_32_31;1.A_35_34;1.A_42_41;1.A_43_42;1.A_44_43;1.A_45_44;1.A_51_50;1.A_55_54;1.A_58_57;1.A_59_58;2.A_56_55;2.A_57_56;2.A_59_58;2.A_60_59;2.A_63_62;2.A_64_63;2.A_95_94;2.A_98_97;2.A_102_101;2.A_109_108;2.A_110_109;2.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1509832 185 3LEO__M__GSH 0.98 0.099 25.31 1.0 20.0 1.0 A 212.0 M 6.0 . True 0.06;0.06;0.096;0.097;0.098;0.155;0.151;0.131;0.114;0.195;0.203;0.101;0.078;0.055;0.057;0.058;0.064;0.072;0.15;0.333 -1.307;-1.291;-0.459;-0.744;-0.336;0.177;0.55;0.032;0.197;0.527;1.803;-0.685;-0.839;-1.326;-1.099;-1.321;-1.3;-1.139;0.683;nan 0.981;0.984;0.986;0.988;0.993;0.986;0.994;0.994;0.995;0.962;0.989;0.973;0.981;0.993;0.984;0.978;0.986;0.982;0.963;0.538 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.15;29.21;28.97;27.92;27.74;30.3;31.59;33.83;33.79;28.41;27.79;28.25;27.86;28.28;26.1;27.55;28.48;29.01;27.45;28.38;25.95;25.06;25.22;23.92;24.87;24.23;22.9;23.55;23.21;22.87;23.96;25.72;24.8;25.27;25.62;24.37;25.09;26.38;29.13;27.09;27.07;24.77;24.66;24.52;23.42;22.68;22.39;22.68;21.89;22.18;22.07;22.5;21.62;22.33;24.97;30.79;22.24;20.86;21.01;21.64;21.31;21.64;19.97;24.76;20.49;21.11;20.61;21.8;20.56;23.19;26.01;20.85;20.69;20.82;20.28;19.14;19.42;26.19;23.73;24.47;23.62;23.9;24.52;32.05;33.33;36.47;41.02;22.4;22.7;21.71;21.1;22.9;25.52;25.52;23.53;25.53;26.04;25.29;26.81;24.5;23.95;24.23;24.0;23.31;26.88;30.11;30.49;31.21;29.97;31.75;26.21;25.01;25.74;25.26;24.74;24.12;22.5;23.06;22.44;21.86;22.21;22.25;26.09;25.97;26.74;26.22;25.68;24.39;25.4;23.36;23.24;24.46;24.79;23.03;28.48;29.48;29.71;30.17;29.11;29.75;28.67;29.49;28.43;28.83;27.89;28.9;28.27;31.59;30.06;29.25;29.66;30.11;30.3;29.74;30.35;31.56;33.15;30.35;26.86;27.53;27.46;27.37;26.78;26.46;21.76;27.37;29.65;30.48;29.82;29.75;33.31;38.31;43.23;40.93;43.97;41.77;42.53;46.48;84.66;84.56;84.49;84.43;85.06;86.07;81.69;83.97;81.98;81.8;85.96;86.27;76.86;78.25;79.1;79.63;77.84;77.24;74.98;78.77;79.46;76.56;73.71;73.78;72.06;68.21;64.24;61.51;61.49;60.77;60.99;61.62;59.54;59.69;57.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3LEO_A:GLU.52-.;3LEO_A:ARG.53-.;3LEO_A:TYR.55-.;3LEO_A:ARG.56-.;3LEO_A:ALA.57-.;3LEO_A:GLN.58-.;3LEO_A:VAL.59-.;3LEO_A:ASN.60-.;3LEO_A:CYS.61-.;3LEO_A:GLU.63-.;3LEO_A:TYR.64-.;3LEO_A:ARG.95-.;3LEO_A:TYR.98-.;3LEO_A:TYR.102-.;3LEO_A:ALA.106-.;3LEO_A:ARG.109-.;3LEO_A:LEU.110-.;3LEO_A:LEU.113-.;3LEO_A:TYR.114-.;3LEO_N:LMT..-. 0.0 0.0 0.0 0.0 0.0 False False M . 6.0 20.0 20.0 0.0 False 25.33;26.92;26.0;24.54;26.88;22.71;22.41;24.68;25.29;26.38;25.74;24.38;26.73;25.32;28.66;24.55;23.83;25.8;22.99;27.13 25.329999923706055;26.920000076293945;26.0;24.540000915527344;26.8799991607666;22.71000099182129;22.40999984741211;24.68000030517578;25.290000915527344;26.3799991607666;25.740001678466797;24.3799991607666;26.73000144958496;25.31999969482422;28.65999984741211;24.549999237060547;23.829999923706055;25.799999237060547;22.989999771118164;27.130001068115234 24.770000457763672;25.290000915527344;25.30500030517578;26.010000228881836;25.535000801086426;25.52500057220459;26.005000114440918;26.73000144958496;25.799999237060547;26.73000144958496;26.920000076293945;26.73000144958496;26.210000038146973;28.43000030517578;28.864999771118164;25.510000228881836;25.329999923706055;24.780000686645508;24.72000026702881;24.770000457763672 False 20.0 20.0 0.0 0.1183099746704101 1.275439977645874 2.1 0.1960 0.1716 7.24 0.68 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.71 8.67 1420.0 2.0386933730447963 37.53559859772803 29.77499961853028 2.1 1.91 1.1 3LEO True 0.0244 False True 3LEO_GSH_M 3leo 2010-01-15 dodecameric X-RAY DIFFRACTION LYASE 6.5 2.1 3leo__2__2.A_3.A__3.M_3.N 3leo 2 holo 52 32 2.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.M;3.N A;A 6;7 3leo__2__3.M 3 M GSH SMALLMOLECULE cofactor 11 -20.7777;-13.400650000000002;79.44725000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 12 3.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_102_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_64_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_31_type:hydrophobic_contacts;2.A_32_type:hydrophobic_contacts;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 155;155 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.N;3.Q A;A 7;9 2.A_35_34;2.A_32_31;2.A_58_57;2.A_31_30;3.A_102_101;3.A_63_62;3.A_64_63;3.A_56_55 2.A_27_26;2.A_28_27;2.A_29_28;2.A_31_30;2.A_32_31;2.A_35_34;2.A_42_41;2.A_43_42;2.A_44_43;2.A_45_44;2.A_51_50;2.A_55_54;2.A_58_57;2.A_59_58;3.A_56_55;3.A_57_56;3.A_59_58;3.A_60_59;3.A_63_62;3.A_64_63;3.A_95_94;3.A_98_97;3.A_102_101;3.A_109_108;3.A_110_109;3.A_113_112 14.0 2.57 18.0 2.29 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['677', '439', '439', '47', '367', '843'] ['106.30', '94.50', '90.69', '73.59', '47.58', '49.78'] ['39.55', '30.24', '30.15', '50.12', '20.71', '21.92'] ['0.18', '0.10', '0.26', '25.98', '8.04', '0.17'] ['4.28', '2.28', '3.64', '0.00', '0.54', '4.15'] ['-42.64', '-0.31', '175.37', '-22.05', '97.75', '-140.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['7.61', '6.85'] ['1.38', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '93', '7200', '372', '746', '34', '366', '1637', '34'] ['110.17', '110.30', '124.09', '113.04', '121.65', '111.28', '116.54', '122.99', '114.19'] ['2.62', '2.38', '2.27', '2.23', '2.57', '1.43', '2.02', '2.15', '1.12'] ['1.48', '8.51', '0.01', '1.73', '0.07', '2.35', '0.05', '0.06', '0.15'] ['2.76', '5.93', '-2.69', '-4.58', '2.25', '-3.32', '2.37', '-2.25', '-2.63'] ['117.40', '124.41', '117.97', '102.80', '127.43', '106.55', '121.31', '118.15', '111.24'] yes ['CA1'] ['WRONG HAND'] Some GSH -1510429 161 2VD1__H__GSH 0.962 0.099 18.49 1.0 20.0 1.0 B 1202.0 H 2.0 . True 0.145;0.125;0.137;0.11;0.095;0.115;0.118;0.122;0.122;0.152;0.186;0.145;0.156;0.118;0.16;0.103;0.104;0.108;0.1;0.139;0.104;0.119;0.112;0.143;0.114;0.144;0.138;0.124;0.196;0.161;0.137;0.165;0.088;0.115;0.161;0.143;0.228;0.069 0.258;-0.31;0.053;-0.534;-0.758;-0.352;-0.345;-0.25;-0.583;0.373;0.336;0.258;0.2;-0.509;0.04;-0.534;-0.453;-0.921;-0.845;0.051;-0.402;-0.774;-0.621;0.211;-0.584;0.11;-0.277;-0.179;0.923;0.543;-0.155;0.287;-0.774;-0.287;0.543;0.195;nan;nan 0.977;0.989;0.943;0.974;0.972;0.941;0.947;0.962;0.965;0.988;0.934;0.984;0.928;0.968;0.924;0.931;0.958;0.9;0.949;0.972;0.963;0.949;0.948;0.923;0.963;0.956;0.976;0.985;0.974;0.953;0.972;0.968;0.972;0.916;0.909;0.976;0.78;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.01;11.95;11.78;13.16;10.76;9.31;9.68;9.71;10.04;9.67;9.09;9.44;8.64;9.81;10.3;11.35;10.8;10.48;9.36;9.54;11.84;12.58;12.74;13.04;12.92;13.86;14.71;12.94;12.44;13.34;13.49;13.38;12.68;13.82;13.81;12.14;19.1;18.78;19.14;18.36;17.92;17.78;13.85;16.8;13.35;16.18;14.98;15.92;18.89;19.59;19.69;19.89;20.01;20.87;22.49;22.43;21.6;22.72;21.96;20.19;20.7;18.46;17.77;21.39;22.29;25.31;25.67;16.92;16.09;15.42;14.81;16.03;16.4;16.01;14.65;15.54;14.86;15.52;14.41;14.5;14.79;15.1;14.52;13.97;13.36;12.53;14.01;14.18;15.69;18.75;17.84;13.61;20.36;12.81;12.75;13.06;13.02;13.59;13.08;12.11;12.76;13.63;12.09;11.22;12.23;10.04;12.4;12.3;12.06;12.02;12.44;13.4;13.77;11.8;34.09;35.08;35.36;36.09;35.25;36.72;38.03;37.65;37.98;31.46;29.62;29.47;29.22;28.17;26.46;25.37;24.54;25.3;24.81;23.78;25.21;25.23;25.43;29.31;29.39;29.37;29.46;29.76;29.24;29.49;25.1;25.17;25.0;25.04;25.18;24.55;26.36;27.37;28.0;22.58;22.47;22.07;22.46;22.55;21.93;21.3;22.44;18.32;17.3;16.93;16.9;16.73;16.13;14.78;13.94;13.52;13.7;14.54;17.39;17.32;17.46;17.71;17.35;17.71;16.61;15.36;18.02;20.44;24.72;25.1;27.43;16.25;16.42;16.06;16.22;16.38;16.34;16.33;16.83;15.94;16.33;16.71;16.25;16.12;15.5;15.28;17.44;18.51;19.67;19.3;18.39;17.99;18.13;18.96;18.7;16.67;15.96;14.56;17.22;16.88;15.49;14.55;16.56;15.52;13.62;12.69;12.22;12.18;12.12;11.64;13.24;13.41;12.89;11.0;10.36;9.75;10.26;10.34;10.37;9.35;9.13;9.59;8.57;10.0;8.55;8.92;10.78;9.58;10.19;10.32;9.91;9.27;11.02;11.23;11.25;11.57;10.92;11.68;10.4;10.88;12.05;12.77;12.99;13.69;12.56;13.42;12.71;13.49;19.3;20.45;20.8;21.12;20.21;22.17;29.02;30.48;31.95;31.7;29.8;29.63;29.06;29.35;29.13;29.64;29.1;29.84;29.03;28.28;33.71;35.83;37.27;37.65;35.63;11.44;12.08;12.09;12.86;12.39;13.71;15.63;15.85;16.86;15.59;15.43;12.8;42.66;42.82;44.75;43.53;41.16;42.1;44.77;42.69;40.05;42.53;47.1;41.37;39.89;48.35;42.46;49.05;48.65;50.11;49.89;50.1;50.02;50.26;52.32;51.04;20.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;24;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24;1 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;24;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD1_A:ALA.90-.;2VD1_A:ASP.93-.;2VD1_A:THR.94-.;2VD1_A:ASP.96-.;2VD1_A:ASP.97-.;2VD1_B:TYR.8-.;2VD1_B:PHE.9-.;2VD1_B:MET.11-.;2VD1_B:ARG.12-.;2VD1_B:GLY.13-.;2VD1_B:ARG.14-.;2VD1_B:ALA.15-.;2VD1_B:ILE.17-.;2VD1_B:ILE.18-.;2VD1_B:GLN.36-.;2VD1_B:TRP.39-.;2VD1_B:PRO.40-.;2VD1_B:LYS.43-.;2VD1_B:LEU.46-.;2VD1_B:PHE.48-.;2VD1_B:GLY.49-.;2VD1_B:LYS.50-.;2VD1_B:ILE.51-.;2VD1_B:PRO.52-.;2VD1_B:ILE.53-.;2VD1_B:HIS.62-.;2VD1_B:GLN.63-.;2VD1_B:SER.64-.;2VD1_B:LEU.65-.;2VD1_B:ALA.66-.;2VD1_B:ILE.67-.;2VD1_B:ASP.96-.;2VD1_B:SER.100-.;2VD1_B:TRP.104-.;2VD1_B:ALA.105-.;2VD1_B:TYR.152-.;2VD1_F:D28..-.;2VD1_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 11.3;11.36;10.85;13.61;10.36;13.37;16.51;18.15;21.21;18.28;19.35;18.82;18.18;19.3;22.91;24.03;24.54;25.7;27.38;24.6 11.300000190734863;11.360000610351562;10.850000381469727;13.610000610351562;10.360000610351562;13.369999885559082;16.510000228881836;18.149999618530273;21.21000099182129;18.280000686645508;19.349998474121094;18.81999969482422;18.18000030517578;19.299999237060547;22.90999984741211;24.030000686645508;24.540000915527344;25.700000762939453;27.3799991607666;24.600000381469727 13.414999961853027;13.715000629425049;13.8100004196167;13.820000648498535;13.479999542236328;15.360000610351562;16.059999465942383;16.420000076293945;17.459999084472656;16.829999923706055;18.75;19.894999504089355;18.280000686645508;20.35999870300293;18.889999389648438;24.540000915527344;24.574999809265137;22.815000534057617;24.660000801086426;21.585000038146973 False 20.0 20.0 0.0 0.6270177364349365 3.522833108901977 2.25 0.255 0.184 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 2.45 6872.0 1.3244725740735124 25.049326337049948 22.795000076293945 2.25 2.25 1.70 2VD1 True 0.071 False False 2VD1_GSH_H 2vd1 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.25 2vd1__1__1.A_1.B__1.F_1.H 2vd1 1 holo 40 22 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.H B;B 3;2 2vd1__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 19.687099999999994;3.89135;-8.2276 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_93_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L;1.F B;B 5;3 1.A_97_95;1.A_93_91;1.B_50_48;1.B_43_41;1.B_51_49;1.B_65_63;1.B_63_61;1.B_64_62;1.B_14_12 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_96_94;1.B_100_98;1.B_152_150 15.0 2.88 18.0 1.35 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.53', '8.14'] ['1.40', '1.39'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.02', '0.01', '0.66', '0.11'] ['2.47', '-2.20', '-2.17', '2.03'] ['121.80', '119.09', '111.75', '119.81'] Fail GSH -1510430 162 2VD1__E__GSH 0.898 0.141 28.22 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.089;0.122;0.108;0.1;0.093;0.127;0.143;0.176;0.16;0.252;0.199;0.106;0.126;0.169;0.108;0.088;0.146;0.114;0.098;0.122;0.115;0.14;0.157;0.161;0.15;0.14;0.11;0.108;0.09;0.178;0.134;0.129;0.105;0.12;0.165;0.107;0.069 -0.859;-0.27;-0.508;-0.899;-0.58;-0.511;0.222;0.573;0.274;1.37;1.437;-0.419;-0.681;0.425;-0.534;-0.661;-0.414;-0.584;-0.555;-0.435;-0.366;-0.249;0.367;0.278;0.347;-0.099;-0.534;-0.443;-0.801;0.845;0.02;-0.027;-0.609;-0.246;0.287;-0.579;nan 0.958;0.946;0.922;0.952;0.989;0.952;0.961;0.963;0.978;0.803;0.894;0.923;0.88;0.892;0.954;0.973;0.955;0.963;0.967;0.953;0.952;0.977;0.981;0.959;0.977;0.967;0.974;0.947;0.967;0.953;0.968;0.98;0.987;0.983;0.968;0.952;0.991 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.74;22.04;22.63;22.69;21.77;21.65;21.66;21.6;21.52;19.63;20.31;20.1;23.31;24.52;25.21;25.52;24.07;24.65;25.22;25.09;26.29;25.58;26.49;26.3;26.29;24.25;23.96;26.14;27.67;31.82;27.71;22.39;21.14;19.54;19.41;21.13;20.26;20.36;20.51;20.88;21.52;19.33;18.3;17.09;16.45;14.7;16.32;16.01;15.84;15.97;16.49;17.84;21.2;26.95;28.63;33.1;28.29;15.05;14.63;14.55;15.67;14.72;14.01;13.18;12.67;12.68;13.29;13.09;11.13;11.32;11.98;12.56;12.6;12.33;12.99;12.27;12.57;12.39;44.72;45.84;46.22;46.49;45.8;47.56;48.46;48.42;48.19;46.1;45.31;45.3;45.43;44.73;43.83;43.43;42.58;42.98;42.57;42.45;42.59;43.49;43.1;45.16;44.89;44.58;44.51;44.68;44.95;45.26;39.71;39.16;38.76;37.97;39.04;38.69;39.19;40.65;40.56;31.85;29.73;27.91;27.05;29.88;30.66;29.38;31.89;23.57;22.12;21.82;21.55;21.2;20.57;17.85;17.64;17.85;18.05;19.01;21.64;21.25;20.98;21.01;19.92;19.93;19.44;19.49;19.83;21.22;25.79;28.97;29.56;18.96;19.25;18.31;17.9;19.06;20.49;19.24;19.7;17.81;17.69;18.07;17.7;17.66;17.53;17.07;18.25;19.36;19.9;20.75;19.27;20.31;18.88;19.75;18.74;16.71;15.82;15.26;16.5;15.46;14.65;13.08;15.06;13.07;14.5;13.59;12.93;13.2;13.65;12.01;10.92;8.86;9.21;12.17;12.31;12.27;12.11;13.05;13.17;12.15;11.81;12.32;12.38;10.82;11.82;10.74;9.19;12.4;12.3;12.57;13.27;11.83;12.44;12.95;13.39;14.36;12.62;12.07;12.33;12.61;11.84;12.58;12.74;13.04;12.92;13.86;14.71;12.94;17.34;18.48;18.7;19.26;18.55;21.16;21.99;22.66;23.21;23.76;21.95;21.53;19.72;20.79;20.69;20.27;20.37;20.88;20.5;20.71;24.17;25.13;25.88;25.87;25.18;11.38;11.01;10.82;10.42;11.92;13.48;13.47;12.25;16.12;12.64;13.22;14.02;15.1;14.35;14.03;12.77;14.44;11.02;10.76;10.76;11.02;10.76;11.3;11.33;11.85;10.32;10.51;10.6;11.52;10.68;11.69;9.83;12.05;12.77;12.99;13.69;12.56;13.42;12.71;13.49;14.14;15.24;15.71;15.9;15.46;18.62;19.37;19.8;20.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD1_A:TYR.8-.;2VD1_A:PHE.9-.;2VD1_A:MET.11-.;2VD1_A:ARG.12-.;2VD1_A:GLY.13-.;2VD1_A:ARG.14-.;2VD1_A:ALA.15-.;2VD1_A:ILE.17-.;2VD1_A:ILE.18-.;2VD1_A:GLN.36-.;2VD1_A:TRP.39-.;2VD1_A:PRO.40-.;2VD1_A:LYS.43-.;2VD1_A:LEU.46-.;2VD1_A:PHE.48-.;2VD1_A:GLY.49-.;2VD1_A:LYS.50-.;2VD1_A:ILE.51-.;2VD1_A:PRO.52-.;2VD1_A:ILE.53-.;2VD1_A:HIS.62-.;2VD1_A:GLN.63-.;2VD1_A:SER.64-.;2VD1_A:LEU.65-.;2VD1_A:ALA.66-.;2VD1_A:ILE.67-.;2VD1_A:ASP.96-.;2VD1_A:SER.100-.;2VD1_A:TRP.104-.;2VD1_A:ALA.105-.;2VD1_A:TYR.152-.;2VD1_B:ALA.90-.;2VD1_B:ASP.93-.;2VD1_B:THR.94-.;2VD1_B:ASP.96-.;2VD1_B:ASP.97-.;2VD1_G:MG..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 19.36;19.61;19.9;15.39;20.44;20.49;23.88;25.88;24.39;25.95;30.24;31.16;31.73;30.77;30.87;35.07;38.03;39.83;39.27;42.06 19.35999870300293;19.610000610351562;19.899999618530273;15.390000343322754;20.440000534057617;20.489999771118164;23.8799991607666;25.8799991607666;24.389999389648438;25.94999885559082;30.240001678466797;31.15999984741211;31.73000144958496;30.770000457763672;30.869998931884766;35.06999969482422;38.029998779296875;39.82999801635742;39.27000045776367;42.060001373291016 15.239999771118164;16.585000038146973;16.489999771118164;16.690000534057617;16.010000228881836;18.46500015258789;19.369998931884766;19.925000190734863;20.994999885559082;20.489999771118164;21.520000457763672;24.13499927520752;22.84999942779541;21.520000457763672;20.790000915527344;25.220001220703125;26.290000915527344;26.489999771118164;31.445000648498535;26.119999885559082 False 20.0 20.0 0.0 0.6084432601928711 3.522833108901977 2.25 0.255 0.184 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 2.45 6872.0 1.3244725740735124 25.049326337049948 22.795000076293945 2.25 2.25 1.70 2VD1 True 0.071 False False 2VD1_GSH_E 2vd1 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.25 2vd1__1__1.A__1.E 2vd1 1 artifact 17 13 1.A A 1 199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.E A 2 2vd1__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 26.82035;-12.05955;4.712249999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_96_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.L;1.K B;A 5;5 1.A_43_41;1.A_64_62;1.A_14_12;1.A_63_61;1.A_65_63;1.A_96_94;1.A_50_48;1.A_51_49 1.A_8_6;1.A_9_7;1.A_11_9;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 3.02 18.0 1.35 23.0 ['C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['116', '1178', '1624'] ['77.94', '38.03', '37.68'] ['40.98', '6.63', '5.73'] ['3.67', '1.31', '8.67'] ['4.31', '0.08', '0.12'] ['161.55', '135.81', '-43.42'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.14', '8.54'] ['1.41', '1.40'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['0.58', '0.99'] ['-2.08', '-3.64'] ['108.31', '110.10'] Fail GSH -1510432 164 2VD1__I__GSH 0.93 0.11 25.17 1.0 20.0 1.0 C 1200.0 I 2.0 . True 0.075;0.093;0.101;0.097;0.107;0.146;0.164;0.105;0.205;0.138;0.212;0.168;0.214;0.117;0.156;0.161;0.133;0.119;0.112;0.134;0.118;0.114;0.113;0.157;0.185;0.121;0.121;0.172;0.22;0.249;0.163;0.129;0.143;0.132;0.132;0.111;0.133 -1.037;-0.781;-0.666;-0.712;-0.799;0.276;0.02;-0.454;1.114;-0.136;0.792;0.801;1.421;-0.801;0.186;0.466;0.066;-0.774;-0.621;0.058;-0.509;-0.383;-0.639;0.367;0.72;-0.169;-0.453;0.391;1.562;1.888;0.586;-0.027;-0.042;-0.035;-0.206;-0.519;-0.062 0.986;0.952;0.962;0.941;0.978;0.973;0.919;0.955;0.968;0.972;0.81;0.824;0.791;0.947;0.842;0.884;0.932;0.939;0.942;0.949;0.962;0.952;0.963;0.975;0.958;0.974;0.962;0.957;0.781;0.867;0.964;0.966;0.979;0.96;0.979;0.962;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.37;19.85;19.26;18.06;19.85;20.45;19.9;18.96;19.01;18.86;18.84;18.65;18.75;18.41;18.21;16.93;18.46;18.84;19.48;18.98;19.14;19.49;19.06;19.31;18.59;18.94;18.22;20.6;20.6;21.09;20.52;20.92;19.21;18.51;21.53;22.91;25.76;25.53;18.09;17.48;16.74;16.84;17.45;16.75;16.53;17.75;17.96;16.42;17.66;16.94;17.07;17.84;17.7;17.69;17.5;17.28;17.31;18.19;17.78;18.67;19.95;19.94;17.82;17.47;17.26;16.68;15.86;16.46;16.64;13.12;13.19;13.34;13.82;12.64;12.83;11.75;6.56;13.87;14.19;15.1;15.0;14.45;14.33;14.32;13.45;37.77;38.77;38.88;39.18;39.42;41.76;44.99;44.99;46.45;38.97;38.94;39.78;39.22;37.78;37.07;35.85;34.88;35.22;35.62;34.33;34.31;35.14;35.72;40.64;41.16;41.74;41.85;41.25;40.72;41.0;41.41;41.7;41.96;42.05;41.69;41.66;41.63;41.91;41.08;42.21;41.14;40.27;40.49;41.02;41.73;42.08;42.28;34.45;32.24;31.38;31.1;31.41;29.28;28.79;25.86;27.92;26.16;28.01;30.78;29.74;29.36;29.01;28.35;27.02;26.11;26.73;27.17;27.07;27.77;29.03;29.45;25.0;23.74;23.62;23.12;24.06;23.75;21.36;23.08;22.98;23.33;23.68;23.53;22.8;23.14;22.71;23.79;24.18;24.19;23.38;23.65;24.51;24.22;25.32;23.64;21.67;20.7;19.33;21.59;21.42;22.44;20.4;21.14;21.32;18.74;17.84;16.45;15.89;17.71;18.13;20.89;21.15;21.89;15.51;14.56;14.01;15.03;14.41;15.98;13.92;14.26;14.18;15.29;13.72;13.95;14.4;9.6;13.67;13.33;13.42;12.96;12.82;13.97;13.64;13.96;14.1;13.47;14.74;13.04;13.71;23.52;25.83;28.5;28.06;25.62;25.01;23.73;26.63;44.73;46.52;47.56;47.61;46.36;48.19;50.25;50.87;48.79;50.32;51.41;51.68;50.3;49.7;14.27;14.62;13.98;15.0;14.33;15.69;15.84;12.77;16.12;14.51;15.32;15.31;17.51;17.74;17.65;18.18;16.88;17.25;17.97;17.5;17.43;18.45;21.46;21.77;26.23;17.61;17.71;17.65;17.45;17.29;18.64;15.81;19.85;20.76;20.77;20.42;21.44;22.62;21.89;24.97;20.9;21.6;22.24;22.35;20.56;21.03;21.53;18.73;23.28;24.65;25.07;25.2;24.21;25.79;27.52;25.25;27.4;27.18;25.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;9;7;13;6;9;8;9;9;12 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;6;12;5;8;7;8;8;11 7;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;8;6;12;5;8;7;8;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD1_C:THR.7-.;2VD1_C:TYR.8-.;2VD1_C:PHE.9-.;2VD1_C:MET.11-.;2VD1_C:ARG.12-.;2VD1_C:GLY.13-.;2VD1_C:ARG.14-.;2VD1_C:ALA.15-.;2VD1_C:ILE.17-.;2VD1_C:ILE.18-.;2VD1_C:GLN.36-.;2VD1_C:TRP.39-.;2VD1_C:PRO.40-.;2VD1_C:LYS.43-.;2VD1_C:LEU.46-.;2VD1_C:PHE.48-.;2VD1_C:GLY.49-.;2VD1_C:LYS.50-.;2VD1_C:ILE.51-.;2VD1_C:PRO.52-.;2VD1_C:ILE.53-.;2VD1_C:HIS.62-.;2VD1_C:GLN.63-.;2VD1_C:SER.64-.;2VD1_C:LEU.65-.;2VD1_C:ALA.66-.;2VD1_C:ILE.67-.;2VD1_C:ASP.96-.;2VD1_C:MET.99-.;2VD1_C:SER.100-.;2VD1_C:TYR.152-.;2VD1_D:ALA.90-.;2VD1_D:ASP.93-.;2VD1_D:THR.94-.;2VD1_D:ASP.96-.;2VD1_D:ASP.97-.;2VD1_D:PHE.98-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 17.0;17.73;18.6;18.54;19.16;17.72;20.77;21.68;21.67;24.69;27.58;29.03;29.07;29.76;34.16;30.59;30.55;31.77;32.4;30.85 17.0;17.73000144958496;18.600000381469727;18.540000915527344;19.15999984741211;17.720001220703125;20.770000457763672;21.68000030517578;21.670000076293945;24.690000534057617;27.579999923706055;29.030000686645508;29.06999969482422;29.760000228881836;34.15999984741211;30.59000015258789;30.549999237060547;31.770000457763672;32.400001525878906;30.849998474121094 20.02999973297119;20.889999389648438;19.479999542236328;19.710000038146973;18.600000381469727;21.030000686645508;21.420000076293945;22.979999542236328;23.6200008392334;22.979999542236328;23.43000030517578;25.005000114440918;25.005000114440918;22.755000114440918;19.940000534057617;27.770000457763672;29.030000686645508;29.404998779296875;30.6850004196167;29.35999870300293 False 20.0 20.0 0.0 0.6116268634796143 3.522833108901977 2.25 0.255 0.184 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 2.45 6872.0 1.3244725740735124 25.049326337049948 22.795000076293945 2.25 2.25 1.70 2VD1 True 0.071 False False 2VD1_GSH_I 2vd1 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.25 2vd1__2__1.C_1.D__1.I 2vd1 2 artifact 17 14 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.I C 2 2vd1__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 30.9046;-8.569799999999999;-50.90194999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 14 1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_50_type:hydrophobic_contacts;1.C_50_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.M C 5 1.C_43_41;1.C_64_62;1.C_14_12;1.C_63_61;1.C_65_63;1.C_96_94;1.C_50_48;1.C_51_49;1.D_97_95 1.C_8_6;1.C_9_7;1.C_13_11;1.C_14_12;1.C_39_37;1.C_43_41;1.C_49_47;1.C_50_48;1.C_51_49;1.C_52_50;1.C_62_60;1.C_63_61;1.C_64_62;1.C_65_63;1.C_96_94;1.D_93_91;1.D_97_95 15.0 3.07 18.0 1.82 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['140.00', '140.64'] ['60.41', '59.97'] ['0.49', '0.26'] ['4.91', '4.56'] ['-179.88', '0.19'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.23', '9.39'] ['1.40', '1.42'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '34', '303'] ['124.09', '114.19', '112.74'] ['2.27', '1.12', '3.47'] ['0.01', '4.51', '0.03'] ['-2.19', '-6.77', '2.07'] ['119.11', '106.58', '119.95'] Fail GSH -1510433 165 2VD1__J__GSH 0.91 0.133 37.29 1.0 20.0 1.0 D 1200.0 J 2.0 . True 0.152;0.149;0.143;0.172;0.188;0.085;0.124;0.133;0.122;0.095;0.088;0.156;0.14;0.176;0.118;0.203;0.263;0.183;0.221;0.281;0.169;0.113;0.18;0.138;0.124;0.107;0.102;0.119;0.124;0.138;0.212;0.171;0.151;0.132;0.104;0.145;0.234;0.161 0.383;0.048;0.158;0.391;0.63;-0.861;-0.176;-0.062;-0.25;-0.971;-0.661;-0.095;0.169;0.573;-0.509;0.662;2.752;0.893;0.587;2.417;0.425;-0.44;0.826;-0.521;-0.397;-0.402;-0.808;-0.3;-0.48;0.053;1.217;0.721;0.106;-0.206;-0.509;0.329;1.842;0.547 0.979;0.967;0.984;0.957;0.732;0.944;0.905;0.908;0.931;0.955;0.98;0.922;0.956;0.908;0.951;0.763;0.865;0.878;0.805;0.908;0.913;0.921;0.957;0.92;0.947;0.962;0.976;0.947;0.975;0.971;0.981;0.971;0.927;0.979;0.931;0.902;0.798;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.86;16.18;16.44;16.28;15.8;16.1;16.7;16.58;16.18;16.75;19.72;22.15;20.29;16.49;16.96;17.57;16.4;16.76;15.77;17.44;23.52;25.83;28.5;28.06;25.62;25.01;23.73;26.63;32.02;35.65;37.64;38.52;35.52;38.18;40.32;38.25;22.89;23.59;24.84;25.5;24.01;22.61;23.28;25.34;25.66;26.41;27.08;24.63;23.87;20.51;24.25;20.04;23.31;22.84;22.76;27.21;27.96;28.56;28.02;27.88;30.11;30.92;31.66;31.72;31.77;31.44;29.02;28.96;27.51;27.73;29.14;30.95;31.86;32.35;26.42;25.04;24.24;23.38;25.04;25.64;24.97;25.55;26.84;24.72;26.2;23.41;22.99;22.54;22.89;22.21;21.55;20.91;20.78;21.4;22.87;24.9;30.49;31.56;28.84;33.69;20.54;19.92;19.59;20.91;20.11;18.04;17.81;17.76;17.8;17.84;17.79;15.78;16.27;17.64;17.7;17.72;18.09;17.65;17.5;17.31;18.18;49.59;51.18;52.02;52.13;51.5;52.95;54.84;55.15;54.5;55.62;55.58;55.69;55.74;55.16;54.53;54.13;53.99;53.76;53.36;53.76;53.6;54.21;54.09;55.73;55.74;55.55;55.65;55.73;55.79;55.77;50.97;50.37;50.05;49.86;50.18;50.18;50.71;51.35;51.62;49.24;48.3;47.46;47.59;48.64;48.99;42.31;40.95;39.91;39.59;41.1;41.28;40.96;42.04;33.83;32.21;31.6;31.57;31.37;30.17;27.54;27.95;25.42;26.04;27.76;31.04;30.13;29.52;29.81;28.51;27.87;26.51;25.92;28.18;28.42;29.56;33.0;35.55;25.24;24.52;24.05;24.36;24.45;24.83;24.03;24.81;23.64;23.55;23.49;23.72;22.84;23.21;23.16;23.16;22.68;22.9;22.54;23.21;22.99;22.04;22.4;23.53;21.95;21.37;21.3;21.82;20.05;17.13;17.64;16.23;16.36;20.89;20.18;19.54;19.94;20.4;20.04;21.1;19.13;19.88;19.26;18.58;18.21;18.23;18.11;19.14;17.39;16.72;16.47;15.89;16.59;16.05;15.7;15.9;16.83;16.76;16.82;17.1;16.52;17.92;18.75;19.62;20.7;18.77;18.69;18.32;18.07;19.85;20.76;20.77;20.42;21.44;22.62;21.89;24.97;30.89;32.7;34.17;33.99;32.58;30.51;46.87;47.78;48.72;48.91;47.33;47.01;46.3;46.55;45.87;46.35;46.79;46.77;46.25;46.13;50.15;51.65;52.65;52.96;51.57;19.33;19.37;19.14;18.21;19.72;20.44;19.93;21.01;20.5;20.12;21.53;20.86 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;8;13;12;9;12;5;12;6;9;9;10;15;8;10;7;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13 5;8;7;8;8;7;12;11;8;11;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12 5;8;7;8;8;7;12;11;8;11;4;11;5;8;8;9;14;7;9;6;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VD1_C:ALA.90-.;2VD1_C:ASP.93-.;2VD1_C:THR.94-.;2VD1_C:ASP.96-.;2VD1_C:ASP.97-.;2VD1_D:THR.7-.;2VD1_D:TYR.8-.;2VD1_D:PHE.9-.;2VD1_D:MET.11-.;2VD1_D:ARG.12-.;2VD1_D:GLY.13-.;2VD1_D:ARG.14-.;2VD1_D:ALA.15-.;2VD1_D:ILE.17-.;2VD1_D:ILE.18-.;2VD1_D:GLN.36-.;2VD1_D:TRP.39-.;2VD1_D:PRO.40-.;2VD1_D:LYS.43-.;2VD1_D:SER.44-.;2VD1_D:LEU.46-.;2VD1_D:PHE.48-.;2VD1_D:GLY.49-.;2VD1_D:LYS.50-.;2VD1_D:ILE.51-.;2VD1_D:PRO.52-.;2VD1_D:ILE.53-.;2VD1_D:HIS.62-.;2VD1_D:GLN.63-.;2VD1_D:SER.64-.;2VD1_D:LEU.65-.;2VD1_D:ALA.66-.;2VD1_D:ILE.67-.;2VD1_D:ASP.96-.;2VD1_D:SER.100-.;2VD1_D:TRP.104-.;2VD1_D:ALA.105-.;2VD1_D:TYR.152-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 30.88;29.34;27.92;23.42;27.82;31.48;34.09;36.08;36.18;37.64;38.68;40.56;39.48;38.32;34.51;43.25;47.14;49.27;49.33;50.32 30.8799991607666;29.34000015258789;27.920000076293945;23.420000076293945;27.81999969482422;31.479999542236328;34.09000015258789;36.08000183105469;36.18000030517578;37.63999938964844;38.68000030517578;40.560001373291016;39.480003356933594;38.31999969482422;34.5099983215332;43.25;47.13999938964844;49.27000045776367;49.32999801635742;50.31999969482422 22.149999618530273;23.15999984741211;22.21000099182129;21.994999885559082;21.94999885559082;23.885000228881836;24.80500030517578;27.869998931884766;29.520000457763672;27.164999961853027;29.520000457763672;30.130001068115234;29.809999465942383;28.420000076293945;28.18000030517578;31.770000457763672;36.08000183105469;38.68000030517578;39.480003356933594;39.480003356933594 False 20.0 20.0 0.0 0.6154541969299316 3.522833108901977 2.25 0.255 0.184 3.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.14 2.45 6872.0 1.3244725740735124 25.049326337049948 22.795000076293945 2.25 2.25 1.70 2VD1 True 0.071 False False 2VD1_GSH_J 2vd1 2007-09-28 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 2.25 2vd1__2__1.C_1.D__1.J 2vd1 2 artifact 17 12 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.J D 2 2vd1__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 29.3901;12.9312;-50.4512 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 12 1.C_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.D_50_type:hydrophobic_contacts;1.D_14_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_43_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D C;D 1;1 199;199 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N D 5 1.C_97_95;1.D_50_48;1.D_43_41;1.D_96_94;1.D_51_49;1.D_63_61;1.D_64_62;1.D_14_12 1.C_93_91;1.C_97_95;1.D_8_6;1.D_9_7;1.D_13_11;1.D_14_12;1.D_39_37;1.D_43_41;1.D_49_47;1.D_50_48;1.D_51_49;1.D_52_50;1.D_62_60;1.D_63_61;1.D_64_62;1.D_65_63;1.D_96_94 15.0 3.08 18.0 0.97 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '42', '47', '1178', '1624', '843', '285', '285'] ['98.91', '107.53', '66.01', '44.04', '45.06', '46.26', '44.22', '82.00', '82.09'] ['42.80', '40.65', '28.12', '24.67', '6.01', '5.20', '17.84', '13.31', '13.90'] ['3.19', '0.09', '8.52', '5.90', '5.77', '7.43', '0.12', '4.44', '2.91'] ['3.64', '4.43', '2.38', '2.13', '0.08', '0.06', '4.86', '0.35', '0.70'] ['138.34', '-40.87', '-149.66', '89.66', '128.73', '-52.06', '131.34', '-96.90', '83.08'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.09', '8.91'] ['1.41', '1.41'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.07'] ['2.23'] ['120.48'] ['HG12'] ['1.68'] ['0.76'] ['3'] Fail GSH -1510617 33 4YL3__C__GSH__A 0.93 0.155 19.01 0.7 20.0 1.0 A 202.0 C 3.0 . A True 0.128;0.065;0.101;0.092;0.106;0.12;0.229;0.101;0.086;0.125;0.125;0.099;0.068;0.077;0.08;0.068;0.066;0.104;0.065;0.069;0.07;0.07;0.078;0.106 0.156;-0.725;0.364;-0.258;0.581;0.609;2.112;0.165;-0.201;0.11;0.983;-0.137;-0.416;-0.111;-0.137;-0.646;-0.708;0.321;-0.631;-0.35;-0.326;-0.326;-0.473;nan 0.97;0.985;0.977;0.986;0.987;0.977;0.948;0.987;0.985;0.976;0.977;0.974;0.987;0.979;0.962;0.967;0.98;0.984;0.976;0.977;0.977;0.969;0.981;0.974 0.7333333333333333;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;1.0;1.0;0.90625 13.63;13.48;12.51;12.92;13.85;15.2;23.62;30.01;25.06;12.08;11.56;12.57;12.97;13.31;13.72;14.57;14.4;13.93;14.86;15.97;11.44;10.95;10.68;12.91;12.94;19.5;19.22;27.88;10.5;10.55;10.24;12.19;11.31;12.32;13.07;13.25;13.91;15.7;16.47;10.25;10.57;9.17;11.83;12.65;9.38;10.22;9.21;11.08;12.14;13.43;14.46;15.77;15.45;14.85;10.4;9.34;9.23;10.49;10.89;11.91;15.16;17.17;14.63;11.98;19.29;10.43;10.04;10.82;11.53;11.17;11.31;12.87;16.93;10.19;10.26;11.06;12.23;12.75;14.33;15.22;16.05;10.8;11.78;11.21;14.39;13.47;13.93;15.9;17.54;19.87;10.18;10.58;9.81;12.16;11.11;12.33;12.47;11.45;10.69;10.47;12.46;11.0;12.12;11.23;11.38;8.95;11.76;11.98;13.09;10.18;10.52;13.68;12.07;12.14;12.51;12.21;13.43;13.46;12.32;12.32;13.28;15.04;13.36;12.04;14.86;14.12;15.38;15.43;15.37;14.16;19.92;17.62;16.7;20.35;20.53;22.98;22.92;15.68;15.67;14.0;15.62;17.38;17.91;17.92;21.1;13.51;13.14;13.49;15.79;13.0;13.52;15.16;15.83;16.57;15.93;16.48;15.06;16.68;14.97;16.79;21.88;27.18;15.94;16.59;15.91;16.95;17.06;19.54;21.14;14.39;13.58;14.28;15.54;14.63;15.55;17.77;13.64;12.64;12.47;13.09;14.86;14.19;17.06;18.99;18.3;20.83;18.21;30.69;14.64;14.18;15.39;16.41;15.07;17.85;19.55;12.53;12.32;13.19;14.72;13.93;16.36;17.02;18.41;27.21;25.52;24.06;16.99;19.86;21.03;21.16;20.5;19.95;21.2;23.21;20.32;19.55;20.61;19.92;20.94;24.48;19.53;19.5;23.45;25.14;22.92;27.29;27.76;26.31;27.72;30.54;30.88;35.13;35.15;30.98;27.83;28.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL3_A:GLU.62-A;4YL3_A:ARG.63-.;4YL3_A:LEU.65-.;4YL3_A:ARG.66-.;4YL3_A:ALA.67-.;4YL3_A:HIS.68-.;4YL3_A:ARG.69-A;4YL3_A:ASN.70-.;4YL3_A:ASP.71-.;4YL3_A:GLU.73-.;4YL3_A:THR.74-.;4YL3_A:ARG.106-.;4YL3_A:HIS.109-.;4YL3_A:TYR.113-.;4YL3_A:PRO.120-.;4YL3_A:ILE.121-.;4YL3_A:ARG.122-.;4YL3_A:SER.123-A;4YL3_A:VAL.124-.;4YL3_A:THR.125-.;4YL3_A:TYR.126-.;4YL3_A:THR.127-.;4YL3_A:GLN.130-.;4YL3_B:4U9..-A 24.0 0.0 4.0 0.0 0.0 False False C . 3.0 20.0 20.0 20.0 False 21.09;18.98;25.36;23.69;21.01;17.89;17.08;16.11;17.46;20.2;18.96;18.68;13.15;17.93;23.33;15.67;17.82;17.2;22.37;16.31 21.09000015258789;18.979999542236328;25.35999870300293;23.690000534057617;21.010000228881836;17.889999389648438;17.079999923706055;16.110000610351562;17.459999084472656;20.200000762939453;18.959999084472656;18.68000030517578;13.15000057220459;17.93000030517578;23.329999923706055;15.670000076293945;17.81999969482422;17.200000762939453;22.369998931884766;16.309999465942383 17.1850004196167;17.329999923706055;17.459999084472656;17.93000030517578;17.5;18.299999237060547;18.984999656677246;17.854999542236328;16.309999465942383;17.5;16.625;15.934999465942383;15.545000076293945;16.860000610351562;17.6200008392334;16.394999504089355;15.549999713897705;14.99500036239624;14.860000610351562;14.510000705718994 False 20.0 20.0 0.0 0.1187880039215087 0.6455750465393066 1.41 0.1825 0.1665 1.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 9.59 1454.0 0.8221079633612881 22.364728975228 17.145000457763672 1.41 1.41 4YL3 True 0.0159999999999999 False False 4YL3_GSH_C 4yl3 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl3__1__1.A_2.A__1.B_1.C 4yl3 1 holo 43 18 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 4yl3__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.01095;8.907;30.11945 SC[C@@H](C(=O)NCC(=O)[O])NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([O])=O)C([H])([H])S[H] 306.07598123200046 -2.333599999999998 5.0 7.0 0.0 20.0 False False True True 9 25 12 1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_30_type:hydrophobic_contacts;2.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.G;2.G;1.B A;A;A 6;6;2 1.A_73_70;1.A_122_119;1.A_70_67;1.A_113_110;1.A_126_123;2.A_68_65;2.A_30_27;2.A_42_39;2.A_34_31 1.A_66_63;1.A_67_64;1.A_69_66;1.A_70_67;1.A_73_70;1.A_74_71;1.A_109_106;1.A_113_110;1.A_122_119;1.A_123_120;1.A_124_121;1.A_126_123;1.A_127_124;2.A_26_23;2.A_27_24;2.A_28_25;2.A_30_27;2.A_31_28;2.A_34_31;2.A_41_38;2.A_42_39;2.A_45_42;2.A_61_58;2.A_65_62;2.A_68_65 15.0 0.69 18.0 0.93 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['63.23', '46.74'] ['51.64', '19.71'] ['6.48', '0.27'] ['1.63', '4.39'] ['39.37', '-135.78'] Fail GSH -1510622 38 4YL3__C__GSH__A 0.93 0.155 19.01 0.7 20.0 1.0 A 202.0 C 3.0 . A True 0.128;0.065;0.101;0.092;0.106;0.12;0.229;0.101;0.086;0.125;0.125;0.099;0.068;0.077;0.08;0.068;0.066;0.104;0.065;0.069;0.07;0.07;0.078;0.106 0.156;-0.725;0.364;-0.258;0.581;0.609;2.112;0.165;-0.201;0.11;0.983;-0.137;-0.416;-0.111;-0.137;-0.646;-0.708;0.321;-0.631;-0.35;-0.326;-0.326;-0.473;nan 0.97;0.985;0.977;0.986;0.987;0.977;0.948;0.987;0.985;0.976;0.977;0.974;0.987;0.979;0.962;0.967;0.98;0.984;0.976;0.977;0.977;0.969;0.981;0.974 0.7333333333333333;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;1.0;1.0;0.90625 13.63;13.48;12.51;12.92;13.85;15.2;23.62;30.01;25.06;12.08;11.56;12.57;12.97;13.31;13.72;14.57;14.4;13.93;14.86;15.97;11.44;10.95;10.68;12.91;12.94;19.5;19.22;27.88;10.5;10.55;10.24;12.19;11.31;12.32;13.07;13.25;13.91;15.7;16.47;10.25;10.57;9.17;11.83;12.65;9.38;10.22;9.21;11.08;12.14;13.43;14.46;15.77;15.45;14.85;10.4;9.34;9.23;10.49;10.89;11.91;15.16;17.17;14.63;11.98;19.29;10.43;10.04;10.82;11.53;11.17;11.31;12.87;16.93;10.19;10.26;11.06;12.23;12.75;14.33;15.22;16.05;10.8;11.78;11.21;14.39;13.47;13.93;15.9;17.54;19.87;10.18;10.58;9.81;12.16;11.11;12.33;12.47;11.45;10.69;10.47;12.46;11.0;12.12;11.23;11.38;8.95;11.76;11.98;13.09;10.18;10.52;13.68;12.07;12.14;12.51;12.21;13.43;13.46;12.32;12.32;13.28;15.04;13.36;12.04;14.86;14.12;15.38;15.43;15.37;14.16;19.92;17.62;16.7;20.35;20.53;22.98;22.92;15.68;15.67;14.0;15.62;17.38;17.91;17.92;21.1;13.51;13.14;13.49;15.79;13.0;13.52;15.16;15.83;16.57;15.93;16.48;15.06;16.68;14.97;16.79;21.88;27.18;15.94;16.59;15.91;16.95;17.06;19.54;21.14;14.39;13.58;14.28;15.54;14.63;15.55;17.77;13.64;12.64;12.47;13.09;14.86;14.19;17.06;18.99;18.3;20.83;18.21;30.69;14.64;14.18;15.39;16.41;15.07;17.85;19.55;12.53;12.32;13.19;14.72;13.93;16.36;17.02;18.41;27.21;25.52;24.06;16.99;19.86;21.03;21.16;20.5;19.95;21.2;23.21;20.32;19.55;20.61;19.92;20.94;24.48;19.53;19.5;23.45;25.14;22.92;27.29;27.76;26.31;27.72;30.54;30.88;35.13;35.15;30.98;27.83;28.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL3_A:GLU.62-A;4YL3_A:ARG.63-.;4YL3_A:LEU.65-.;4YL3_A:ARG.66-.;4YL3_A:ALA.67-.;4YL3_A:HIS.68-.;4YL3_A:ARG.69-A;4YL3_A:ASN.70-.;4YL3_A:ASP.71-.;4YL3_A:GLU.73-.;4YL3_A:THR.74-.;4YL3_A:ARG.106-.;4YL3_A:HIS.109-.;4YL3_A:TYR.113-.;4YL3_A:PRO.120-.;4YL3_A:ILE.121-.;4YL3_A:ARG.122-.;4YL3_A:SER.123-A;4YL3_A:VAL.124-.;4YL3_A:THR.125-.;4YL3_A:TYR.126-.;4YL3_A:THR.127-.;4YL3_A:GLN.130-.;4YL3_B:4U9..-A 24.0 0.0 4.0 0.0 0.0 False False C . 3.0 20.0 20.0 20.0 False 21.09;18.98;25.36;23.69;21.01;17.89;17.08;16.11;17.46;20.2;18.96;18.68;13.15;17.93;23.33;15.67;17.82;17.2;22.37;16.31 21.09000015258789;18.979999542236328;25.35999870300293;23.690000534057617;21.010000228881836;17.889999389648438;17.079999923706055;16.110000610351562;17.459999084472656;20.200000762939453;18.959999084472656;18.68000030517578;13.15000057220459;17.93000030517578;23.329999923706055;15.670000076293945;17.81999969482422;17.200000762939453;22.369998931884766;16.309999465942383 17.1850004196167;17.329999923706055;17.459999084472656;17.93000030517578;17.5;18.299999237060547;18.984999656677246;17.854999542236328;16.309999465942383;17.5;16.625;15.934999465942383;15.545000076293945;16.860000610351562;17.6200008392334;16.394999504089355;15.549999713897705;14.99500036239624;14.860000610351562;14.510000705718994 False 20.0 20.0 0.0 0.1187880039215087 0.6455750465393066 1.41 0.1825 0.1665 1.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 9.59 1454.0 0.8221079633612881 22.364728975228 17.145000457763672 1.41 1.41 4YL3 True 0.0159999999999999 False False 4YL3_GSH_C 4yl3 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl3__1__2.A_3.A__2.B_2.C 4yl3 1 holo 43 18 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 4yl3__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.719350000000002;2.4841999999999995;30.11945 SC[C@@H](C(=O)NCC(=O)[O])NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([O])=O)C([H])([H])S[H] 306.07598123200046 -2.333599999999998 5.0 7.0 0.0 20.0 False False True True 9 25 12 2.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_30_type:hydrophobic_contacts;3.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.G;3.G A;A;A 2;6;6 3.A_30_27;3.A_42_39;3.A_68_65;3.A_34_31;2.A_73_70;2.A_126_123;2.A_122_119;2.A_70_67;2.A_113_110 2.A_66_63;2.A_67_64;2.A_69_66;2.A_70_67;2.A_73_70;2.A_74_71;2.A_109_106;2.A_113_110;2.A_122_119;2.A_123_120;2.A_124_121;2.A_126_123;2.A_127_124;3.A_26_23;3.A_27_24;3.A_28_25;3.A_30_27;3.A_31_28;3.A_34_31;3.A_41_38;3.A_42_39;3.A_45_42;3.A_61_58;3.A_65_62;3.A_68_65 15.0 0.69 18.0 0.93 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['63.23', '46.74'] ['51.64', '19.71'] ['6.48', '0.27'] ['1.63', '4.39'] ['39.37', '-135.78'] Fail GSH -1510627 43 4YL3__C__GSH__A 0.93 0.155 19.01 0.7 20.0 1.0 A 202.0 C 3.0 . A True 0.128;0.065;0.101;0.092;0.106;0.12;0.229;0.101;0.086;0.125;0.125;0.099;0.068;0.077;0.08;0.068;0.066;0.104;0.065;0.069;0.07;0.07;0.078;0.106 0.156;-0.725;0.364;-0.258;0.581;0.609;2.112;0.165;-0.201;0.11;0.983;-0.137;-0.416;-0.111;-0.137;-0.646;-0.708;0.321;-0.631;-0.35;-0.326;-0.326;-0.473;nan 0.97;0.985;0.977;0.986;0.987;0.977;0.948;0.987;0.985;0.976;0.977;0.974;0.987;0.979;0.962;0.967;0.98;0.984;0.976;0.977;0.977;0.969;0.981;0.974 0.7333333333333333;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0;1.0;1.0;0.90625 13.63;13.48;12.51;12.92;13.85;15.2;23.62;30.01;25.06;12.08;11.56;12.57;12.97;13.31;13.72;14.57;14.4;13.93;14.86;15.97;11.44;10.95;10.68;12.91;12.94;19.5;19.22;27.88;10.5;10.55;10.24;12.19;11.31;12.32;13.07;13.25;13.91;15.7;16.47;10.25;10.57;9.17;11.83;12.65;9.38;10.22;9.21;11.08;12.14;13.43;14.46;15.77;15.45;14.85;10.4;9.34;9.23;10.49;10.89;11.91;15.16;17.17;14.63;11.98;19.29;10.43;10.04;10.82;11.53;11.17;11.31;12.87;16.93;10.19;10.26;11.06;12.23;12.75;14.33;15.22;16.05;10.8;11.78;11.21;14.39;13.47;13.93;15.9;17.54;19.87;10.18;10.58;9.81;12.16;11.11;12.33;12.47;11.45;10.69;10.47;12.46;11.0;12.12;11.23;11.38;8.95;11.76;11.98;13.09;10.18;10.52;13.68;12.07;12.14;12.51;12.21;13.43;13.46;12.32;12.32;13.28;15.04;13.36;12.04;14.86;14.12;15.38;15.43;15.37;14.16;19.92;17.62;16.7;20.35;20.53;22.98;22.92;15.68;15.67;14.0;15.62;17.38;17.91;17.92;21.1;13.51;13.14;13.49;15.79;13.0;13.52;15.16;15.83;16.57;15.93;16.48;15.06;16.68;14.97;16.79;21.88;27.18;15.94;16.59;15.91;16.95;17.06;19.54;21.14;14.39;13.58;14.28;15.54;14.63;15.55;17.77;13.64;12.64;12.47;13.09;14.86;14.19;17.06;18.99;18.3;20.83;18.21;30.69;14.64;14.18;15.39;16.41;15.07;17.85;19.55;12.53;12.32;13.19;14.72;13.93;16.36;17.02;18.41;27.21;25.52;24.06;16.99;19.86;21.03;21.16;20.5;19.95;21.2;23.21;20.32;19.55;20.61;19.92;20.94;24.48;19.53;19.5;23.45;25.14;22.92;27.29;27.76;26.31;27.72;30.54;30.88;35.13;35.15;30.98;27.83;28.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL3_A:GLU.62-A;4YL3_A:ARG.63-.;4YL3_A:LEU.65-.;4YL3_A:ARG.66-.;4YL3_A:ALA.67-.;4YL3_A:HIS.68-.;4YL3_A:ARG.69-A;4YL3_A:ASN.70-.;4YL3_A:ASP.71-.;4YL3_A:GLU.73-.;4YL3_A:THR.74-.;4YL3_A:ARG.106-.;4YL3_A:HIS.109-.;4YL3_A:TYR.113-.;4YL3_A:PRO.120-.;4YL3_A:ILE.121-.;4YL3_A:ARG.122-.;4YL3_A:SER.123-A;4YL3_A:VAL.124-.;4YL3_A:THR.125-.;4YL3_A:TYR.126-.;4YL3_A:THR.127-.;4YL3_A:GLN.130-.;4YL3_B:4U9..-A 24.0 0.0 4.0 0.0 0.0 False False C . 3.0 20.0 20.0 20.0 False 21.09;18.98;25.36;23.69;21.01;17.89;17.08;16.11;17.46;20.2;18.96;18.68;13.15;17.93;23.33;15.67;17.82;17.2;22.37;16.31 21.09000015258789;18.979999542236328;25.35999870300293;23.690000534057617;21.010000228881836;17.889999389648438;17.079999923706055;16.110000610351562;17.459999084472656;20.200000762939453;18.959999084472656;18.68000030517578;13.15000057220459;17.93000030517578;23.329999923706055;15.670000076293945;17.81999969482422;17.200000762939453;22.369998931884766;16.309999465942383 17.1850004196167;17.329999923706055;17.459999084472656;17.93000030517578;17.5;18.299999237060547;18.984999656677246;17.854999542236328;16.309999465942383;17.5;16.625;15.934999465942383;15.545000076293945;16.860000610351562;17.6200008392334;16.394999504089355;15.549999713897705;14.99500036239624;14.860000610351562;14.510000705718994 False 20.0 20.0 0.0 0.1187880039215087 0.6455750465393066 1.41 0.1825 0.1665 1.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.87 9.59 1454.0 0.8221079633612881 22.364728975228 17.145000457763672 1.41 1.41 4YL3 True 0.0159999999999999 False False 4YL3_GSH_C 4yl3 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl3__1__1.A_3.A__3.B_3.C 4yl3 1 holo 43 18 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 4yl3__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.7083999999999997;-11.391200000000001;30.11945 SC[C@@H](C(=O)NCC(=O)[O])NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([O])=O)C([H])([H])S[H] 306.07598123200046 -2.333599999999998 5.0 7.0 0.0 20.0 False False True True 9 25 12 3.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_30_type:hydrophobic_contacts;1.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.G;3.G;3.B A;A;A 6;6;2 3.A_73_70;3.A_113_110;3.A_122_119;3.A_70_67;3.A_126_123;1.A_30_27;1.A_34_31;1.A_68_65;1.A_42_39 1.A_26_23;1.A_27_24;1.A_28_25;1.A_30_27;1.A_31_28;1.A_34_31;1.A_41_38;1.A_42_39;1.A_45_42;1.A_61_58;1.A_65_62;1.A_68_65;3.A_66_63;3.A_67_64;3.A_69_66;3.A_70_67;3.A_73_70;3.A_74_71;3.A_109_106;3.A_113_110;3.A_122_119;3.A_123_120;3.A_124_121;3.A_126_123;3.A_127_124 15.0 0.69 18.0 0.93 23.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '843'] ['63.23', '46.74'] ['51.64', '19.71'] ['6.48', '0.27'] ['1.63', '4.39'] ['39.37', '-135.78'] Fail GSH -1529351 191 2CZ2__B__GSH 0.981 0.068 11.32 1.0 20.0 1.0 A 1001.0 B 2.0 . True 0.062;0.07;0.15;0.074;0.066;0.096;0.075;0.076;0.111;0.098;0.069;0.052;0.102;0.078;0.087;0.089;0.066;0.113;0.089;0.072;0.071;0.09;0.058;0.054;0.076;0.07;0.069;0.052;0.089;0.109;0.164;0.096;0.093;0.074;0.115;0.122;0.101;0.084;0.079;0.081;0.069;0.042;0.104;0.07;0.067;0.06;0.189;0.09;0.054;0.141 -0.572;-0.326;0.746;-0.281;-0.442;0.697;-0.261;-0.07;0.071;0.36;-0.614;-1.111;0.43;-0.074;0.116;-0.28;-0.683;1.006;0.244;-0.391;nan;-0.506;-0.823;-0.961;-0.225;-0.301;-0.614;-1.021;-0.28;0.422;2.262;0.336;0.146;nan;0.842;0.973;0.261;-0.368;-0.159;-0.238;-0.63;-0.966;0.455;-0.361;-0.571;-0.87;1.152;0.508;-0.736;0.59 0.97;0.965;0.893;0.979;0.989;0.984;0.987;0.981;0.98;0.985;0.977;0.977;0.929;0.976;0.92;0.958;0.969;0.908;0.951;0.948;0.993;0.954;0.974;0.982;0.984;0.982;0.972;0.986;0.974;0.983;0.979;0.973;0.979;0.997;0.987;0.989;0.97;0.966;0.98;0.96;0.966;0.982;0.967;0.966;0.954;0.976;0.931;0.995;0.977;0.913 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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2CZ2_A:TYR.16-.;2CZ2_A:TYR.18-.;2CZ2_A:ARG.20-.;2CZ2_A:SER.21-.;2CZ2_A:SER.22-.;2CZ2_A:CYS.23-.;2CZ2_A:SER.24-.;2CZ2_A:TRP.25-.;2CZ2_A:ARG.26-.;2CZ2_A:VAL.27-.;2CZ2_A:ILE.43-.;2CZ2_A:LEU.45-.;2CZ2_A:ILE.46-.;2CZ2_A:GLY.49-.;2CZ2_A:GLY.50-.;2CZ2_A:GLN.51-.;2CZ2_A:GLN.52-.;2CZ2_A:PHE.53-.;2CZ2_A:PHE.57-.;2CZ2_A:ASN.61-.;2CZ2_A:MSE.63-.;2CZ2_A:LYS.64-.;2CZ2_A:GLN.65-.;2CZ2_A:VAL.66-.;2CZ2_A:PRO.67-.;2CZ2_A:ALA.68-.;2CZ2_A:ILE.76-.;2CZ2_A:VAL.77-.;2CZ2_A:GLN.78-.;2CZ2_A:SER.79-.;2CZ2_A:LEU.80-.;2CZ2_A:ALA.81-.;2CZ2_A:ILE.82-.;2CZ2_A:MSE.83-.;2CZ2_A:ILE.113-.;2CZ2_A:ALA.114-.;2CZ2_A:SER.115-.;2CZ2_A:GLN.118-.;2CZ2_A:PRO.119-.;2CZ2_A:LEU.120-.;2CZ2_A:GLN.121-.;2CZ2_A:ASN.122-.;2CZ2_A:LEU.123-.;2CZ2_A:SER.124-.;2CZ2_A:VAL.125-.;2CZ2_A:LEU.126-.;2CZ2_A:LYS.127-.;2CZ2_A:CYS.172-.;2CZ2_A:ASN.179-.;2CZ2_A:ARG.182-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 10.79;10.43;11.47;8.76;9.63;9.67;8.6;9.49;9.85;12.24;10.58;11.36;11.77;12.42;14.76;11.38;11.92;13.02;12.67;15.56 10.789999961853027;10.429999351501465;11.469999313354492;8.760000228881836;9.630000114440918;9.670000076293945;8.600000381469727;9.489999771118164;9.850000381469727;12.239999771118164;10.579999923706055;11.360000610351562;11.769999504089355;12.420000076293945;14.760000228881836;11.380000114440918;11.920000076293945;13.020000457763672;12.670000076293945;15.5600004196167 9.080000400543213;9.130000114440918;9.0;9.080000400543213;8.789999961853027;9.239999771118164;9.545000076293945;9.829999923706055;10.25499963760376;9.84000015258789;10.484999656677246;10.880000114440918;10.760000228881836;10.130000114440918;9.850000381469727;11.480000019073486;11.8100004196167;12.100000381469727;12.680000305175781;12.075000286102295 False 20.0 20.0 0.0 0.2884945869445801 0.3813009262084961 1.4 0.2 0.16 6.38 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.51 2.42 1890.0 1.6009978233569144 14.36854505261416 11.289999961853027 1.4 1.4 2CZ2 True 0.04 False True 2CZ2_GSH_B 2cz2 2005-07-10 dimeric X-RAY DIFFRACTION Isomerase, TRANSFERASE 6.5 1.4 2cz2__1__1.A_2.A__1.B 2cz2 1 artifact 27 22 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.B A 2 2cz2__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -2.2921;25.34765;4.716400000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 22 1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_122_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_124_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_124_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_26_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_26_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_26_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.D;2.D A;A 4;4 1.A_79_68;1.A_52_41;1.A_118_107;1.A_65_54;1.A_26_15;1.A_80_69;1.A_124_113;1.A_122_111;1.A_66_55;1.A_78_67;2.A_115_104 1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_24_13;1.A_26_15;1.A_45_34;1.A_52_41;1.A_53_42;1.A_64_53;1.A_65_54;1.A_66_55;1.A_67_56;1.A_77_66;1.A_78_67;1.A_79_68;1.A_80_69;1.A_114_103;1.A_118_107;1.A_119_108;1.A_122_111;1.A_123_112;1.A_124_113;1.A_125_114;2.A_111_100;2.A_115_104;2.A_116_105 14.0 2.96 12.0 1.72 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['75.79'] ['53.57'] ['9.88'] ['2.50'] ['38.71'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['6.77', '7.15'] ['1.37', '1.37'] ['CB2,CA2,N2', 'CA3,N3,C2'] ['34', '302'] ['111.28', '122.34'] ['1.43', '1.44'] ['2.27', '0.44'] ['-3.27', '-3.91'] ['106.62', '116.71'] Pass GSH -1529353 193 2CZ2__B__GSH 0.981 0.068 11.32 1.0 20.0 1.0 A 1001.0 B 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;12;7;7;7;7;15;12;8;9;9;9;5;5;10;10;12;12;9;9;10;10;8;8;6;9;8;10;7;9;6;9;9;9;6;7;10;8;9;10;9;9;7;8;9;10;7;9;12 12;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;9;11;11;8;8;9;9;7;7;5;8;7;9;6;8;5;8;8;8;5;6;9;7;8;9;8;8;6;7;8;9;6;8;11 12;12;11;6;6;6;6;14;11;7;8;8;8;4;4;9;9;11;11;8;8;9;9;7;7;5;8;7;9;6;8;5;8;8;8;5;6;9;7;8;9;8;8;6;7;8;9;6;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L 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2CZ2_A:TYR.16-.;2CZ2_A:TYR.18-.;2CZ2_A:ARG.20-.;2CZ2_A:SER.21-.;2CZ2_A:SER.22-.;2CZ2_A:CYS.23-.;2CZ2_A:SER.24-.;2CZ2_A:TRP.25-.;2CZ2_A:ARG.26-.;2CZ2_A:VAL.27-.;2CZ2_A:ILE.43-.;2CZ2_A:LEU.45-.;2CZ2_A:ILE.46-.;2CZ2_A:GLY.49-.;2CZ2_A:GLY.50-.;2CZ2_A:GLN.51-.;2CZ2_A:GLN.52-.;2CZ2_A:PHE.53-.;2CZ2_A:PHE.57-.;2CZ2_A:ASN.61-.;2CZ2_A:MSE.63-.;2CZ2_A:LYS.64-.;2CZ2_A:GLN.65-.;2CZ2_A:VAL.66-.;2CZ2_A:PRO.67-.;2CZ2_A:ALA.68-.;2CZ2_A:ILE.76-.;2CZ2_A:VAL.77-.;2CZ2_A:GLN.78-.;2CZ2_A:SER.79-.;2CZ2_A:LEU.80-.;2CZ2_A:ALA.81-.;2CZ2_A:ILE.82-.;2CZ2_A:MSE.83-.;2CZ2_A:ILE.113-.;2CZ2_A:ALA.114-.;2CZ2_A:SER.115-.;2CZ2_A:GLN.118-.;2CZ2_A:PRO.119-.;2CZ2_A:LEU.120-.;2CZ2_A:GLN.121-.;2CZ2_A:ASN.122-.;2CZ2_A:LEU.123-.;2CZ2_A:SER.124-.;2CZ2_A:VAL.125-.;2CZ2_A:LEU.126-.;2CZ2_A:LYS.127-.;2CZ2_A:CYS.172-.;2CZ2_A:ASN.179-.;2CZ2_A:ARG.182-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 10.79;10.43;11.47;8.76;9.63;9.67;8.6;9.49;9.85;12.24;10.58;11.36;11.77;12.42;14.76;11.38;11.92;13.02;12.67;15.56 10.789999961853027;10.429999351501465;11.469999313354492;8.760000228881836;9.630000114440918;9.670000076293945;8.600000381469727;9.489999771118164;9.850000381469727;12.239999771118164;10.579999923706055;11.360000610351562;11.769999504089355;12.420000076293945;14.760000228881836;11.380000114440918;11.920000076293945;13.020000457763672;12.670000076293945;15.5600004196167 9.080000400543213;9.130000114440918;9.0;9.080000400543213;8.789999961853027;9.239999771118164;9.545000076293945;9.829999923706055;10.25499963760376;9.84000015258789;10.484999656677246;10.880000114440918;10.760000228881836;10.130000114440918;9.850000381469727;11.480000019073486;11.8100004196167;12.100000381469727;12.680000305175781;12.075000286102295 False 20.0 20.0 0.0 0.2884945869445801 0.3813009262084961 1.4 0.2 0.16 6.38 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.51 2.42 1890.0 1.6009978233569144 14.36854505261416 11.289999961853027 1.4 1.4 2CZ2 True 0.04 False True 2CZ2_GSH_B 2cz2 2005-07-10 dimeric X-RAY DIFFRACTION Isomerase, TRANSFERASE 6.5 1.4 2cz2__1__1.A_2.A__2.B 2cz2 1 artifact 27 22 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 2.B A 2 2cz2__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 2.2921;25.34765;23.80885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 22 2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_78_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_78_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.A_122_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_118_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_124_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_124_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_65_type:hydrophobic_contacts;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_26_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_26_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_26_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.A;2.A A;A 1;1 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF14497,UniProt__Q9WVL0 1.D;2.D A;A 4;4 2.A_26_15;2.A_79_68;2.A_80_69;2.A_66_55;2.A_65_54;2.A_52_41;2.A_78_67;2.A_118_107;2.A_124_113;2.A_122_111;1.A_115_104 1.A_111_100;1.A_115_104;1.A_116_105;2.A_20_9;2.A_21_10;2.A_22_11;2.A_23_12;2.A_24_13;2.A_26_15;2.A_45_34;2.A_52_41;2.A_53_42;2.A_64_53;2.A_65_54;2.A_66_55;2.A_67_56;2.A_77_66;2.A_78_67;2.A_79_68;2.A_80_69;2.A_114_103;2.A_118_107;2.A_119_108;2.A_122_111;2.A_123_112;2.A_124_113;2.A_125_114 14.0 2.96 12.0 1.72 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['75.79'] ['53.57'] ['9.88'] ['2.50'] ['38.71'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['6.77', '7.15'] ['1.37', '1.37'] ['CB2,CA2,N2', 'CA3,N3,C2'] ['34', '302'] ['111.28', '122.34'] ['1.43', '1.44'] ['2.27', '0.44'] ['-3.27', '-3.91'] ['106.62', '116.71'] Pass GSH -1530065 368 4YAN__E__GSH 0.577 0.362 140.11 1.0 20.0 1.0 A 300.0 E 2.0 . True 0.158;0.201;0.187;0.205;0.211;0.16;0.171;0.208;0.196;0.136;0.147;0.177;0.29;0.238;0.131;0.226;0.237;0.193;0.202;0.299;0.221;0.163;0.15;0.177;0.218;0.223;0.188;0.147;0.21;0.216;0.174;0.247;0.185;0.301;0.25;0.23;0.324;0.178;0.317;0.301;0.61;0.406;0.196;0.116;0.18 -0.066;0.54;0.568;0.654;0.939;0.188;0.32;0.806;0.891;-0.629;-0.081;0.466;2.208;1.396;-0.21;1.005;1.127;0.127;0.8;1.37;0.499;0.052;0.031;0.286;0.817;0.849;0.582;-0.026;0.839;0.838;0.41;1.846;0.42;2.392;1.708;0.948;3.009;0.303;2.585;1.56;8.644;4.151;0.633;-0.53;0.592 0.889;0.952;0.928;0.925;0.935;0.981;0.931;0.958;0.953;0.945;0.974;0.979;0.913;0.861;0.935;0.863;0.926;0.914;0.979;0.816;0.899;0.926;0.969;0.962;0.912;0.848;0.919;0.947;0.938;0.952;0.961;0.873;0.968;0.943;0.762;0.912;0.892;0.926;0.735;0.768;0.609;0.702;0.96;0.979;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 44.88;43.76;46.35;44.69;45.86;46.75;48.02;47.2;53.86;52.51;55.04;55.04;36.57;37.36;38.22;36.99;35.92;35.58;34.77;35.81;43.89;44.83;43.1;43.1;42.69;41.72;41.72;41.72;42.97;42.97;42.97;30.8;29.78;26.55;25.54;31.59;33.19;31.65;36.96;35.74;37.9;39.83;37.98;37.98;37.98;30.03;28.74;27.6;27.06;28.83;28.53;29.29;29.91;36.03;34.49;34.6;34.24;34.24;35.15;35.15;35.15;35.89;35.89;35.89;28.42;27.81;26.92;23.71;28.2;27.55;34.11;33.38;33.84;33.84;33.06;23.05;30.3;29.53;22.29;21.83;22.32;30.58;36.36;26.19;26.19;26.79;26.79;36.7;36.7;35.16;34.1;34.88;34.5;33.46;32.39;31.31;32.58;30.78;32.0;30.87;30.39;42.19;40.92;40.15;40.15;37.57;39.1;36.93;38.4;36.47;30.56;24.92;25.67;25.98;25.61;26.25;26.26;36.67;29.91;30.73;31.5;31.5;31.5;31.51;31.51;31.51;32.8;31.89;30.89;30.53;30.38;30.85;30.48;31.39;31.1;31.51;31.64;32.26;32.28;32.37;39.36;38.27;36.45;36.45;36.57;37.32;37.97;38.72;38.74;38.85;23.94;23.68;23.87;23.32;23.05;23.37;22.96;23.42;23.07;21.61;24.36;28.73;28.42;27.66;27.66;28.05;28.05;27.55;27.55;28.11;25.93;25.93;29.23;29.23;23.83;24.72;28.87;30.02;25.45;25.21;26.47;28.59;29.66;30.54;30.25;31.77;31.77;31.77;43.25;43.25;43.69;43.87;51.9;51.9;51.9;45.55;46.07;47.25;48.01;46.3;45.46;45.63;44.75;44.39;43.45;43.29;54.66;55.28;55.56;55.56;54.76;53.7;53.27;52.14;51.95;48.4;49.75;51.09;49.83;50.51;51.34;50.01;58.08;59.7;60.61;61.61;60.01;60.01;60.01;39.03;38.12;40.36;41.47;46.84;45.74;45.74;46.96;44.77;44.9;36.74;42.79;40.13;42.22;37.88;56.36;53.73;51.34;48.16;48.16;50.67;50.67;50.67;45.45;45.45;45.45;37.59;38.84;40.02;40.73;39.84;41.33;41.46;48.62;45.11;46.61;47.81;47.81;49.59;49.76;49.76;49.76;58.35;58.35;58.35;48.79;47.41;46.68;46.71;46.0;46.68;45.37;44.48;44.36;44.68;43.59;58.54;56.89;55.2;55.2;56.01;56.01;54.44;54.44;53.37;53.61;53.61;52.31;52.31;37.96;36.44;46.53;47.97;35.12;33.74;45.55;43.73;42.14;42.14;40.49;64.56;62.63;59.66;59.73;64.34;68.45;68.64;68.03;68.91;77.47;75.16;77.21;77.21;82.14;82.14;55.31;51.15;49.31;48.95;49.57;50.34;51.38;54.02;55.87;56.44;57.26;66.37;61.38;59.49;59.49;60.41;60.41;61.65;61.65;64.82;67.72;67.72;68.72;68.72;40.26;40.27;39.47;39.57;40.53;41.91;40.11;48.31;48.32;48.63;50.29;50.29;50.29;48.13;48.13;48.13;32.58;28.19;32.16;32.51;27.26;26.55;31.6;33.82;32.72;32.72;31.86;31.86;37.92;37.92;30.83;35.6;35.19;34.9;37.55;39.59;37.96;36.99;42.72;45.06;47.51;47.51;47.51;45.55;45.55;45.55;32.54;37.58;31.58;33.43;35.72;38.91;35.05;38.75;39.05;45.09;42.87;42.87;46.69;42.06;42.06;42.06;46.5;46.5;46.5;47.2;44.73;40.82;40.64;47.61;50.07;49.26;51.23;56.64;53.68;57.13;57.13;30.74;28.67;27.89;25.38;26.88;25.61;36.89;34.41;32.26;32.26;30.73;30.74;29.3;31.21;31.24;27.64;27.15;28.18;26.94;28.21;27.54;25.96;26.4;25.31;25.54;36.88;35.16;33.17;33.17;33.82;33.85;31.15;31.68;30.37;30.65;27.52;28.57;28.84;29.43;29.5;30.88;29.54;33.03;34.29;35.4;37.06;37.06;37.06;35.45;35.45;35.45;31.86;32.52;32.69;33.94;32.26;32.6;32.76;31.69;38.23;39.02;38.72;39.12;39.12;39.31;39.31;39.31;38.03;38.03;38.03;34.92;33.6;33.4;32.94;32.67;41.9;40.31;39.2;39.2;39.2;28.35;30.53;28.64;27.67;35.23;39.75;41.11;41.61;42.23;42.48;41.7;42.83;42.54;42.83;34.02;36.63;42.27;42.27;49.33;50.68;50.04;51.4;51.04;51.4;22.03;23.38;26.11;26.55;22.02;22.66;21.34;26.44;28.06;26.43;27.19;27.19;27.19;25.61;25.61;25.61;28.94;29.36;29.47;29.77;30.54;32.89;33.19;34.24;34.12;35.16;35.17;34.73;35.23;36.65;36.65;39.82;41.08;40.95;42.2;42.2;50.42;49.3;53.97;51.19;47.73;47.1;48.22;47.0;49.22;47.61;48.54;47.74;60.51;59.16;57.28;57.28;57.87;56.4;59.06;57.13;57.29;51.63;50.11;48.99;48.03;50.12;50.63;50.99;49.68;61.96;60.13;60.15;60.15;49.78;49.03;46.17;46.22;48.8;48.53;49.22;45.63;48.14;43.45;45.22;44.27;59.73;58.84;58.56;58.56;59.07;54.76;57.77;52.14;53.13;43.9;41.28;60.34;60.45;39.25;36.86;38.77;52.68;49.54;47.1;44.23;44.23;44.23;46.53;46.53;46.53;68.51;69.77;66.98;67.7;70.42;68.41;82.22;83.72;84.5;84.5;82.09;69.04;64.88;65.73;64.97;60.96;58.15;54.94;52.1;50.83;52.37;48.85;82.84;77.85;73.15;73.15;69.78;69.78;65.93;65.93;62.52;62.85;62.85;58.62;58.62;88.87;87.43;85.71;86.29;88.03;92.52;95.88;94.05;98.88;97.84;92.71;99.87;94.7;98.26;106.65;104.92;105.63;105.63;115.06;118.66;111.25;119.84;113.64;117.91;69.84;66.83;65.64;64.21;64.62;64.19;63.19;65.13;63.16;65.14;64.06;83.81;80.2;77.54;77.54;75.83;78.16;75.79;78.16;76.87;31.4;31.02;29.67;29.71;32.42;32.79;33.47;33.19;33.79;34.19;34.07;37.68;37.22;38.9;38.9;40.17;39.82;40.55;41.03;40.88;23.92;23.67;23.8;24.13;23.4;28.7;28.4;28.08;28.08;28.08;26.84;27.14;26.82;26.32;27.65;28.91;30.63;28.75;32.07;30.69;26.91;30.35;26.72;28.73;32.21;32.57;33.18;33.18;36.75;38.48;32.29;36.42;32.07;34.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;9;7;8;13;8;15;12;8;5;12;8;5;9;9;12;7;10;12;8;8;8;9;9;7;15;8;9;6;15;8;12;13;9;13;8;7;12;15;12;12;6;15 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;5;14 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;5;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YAN_A:ASP.11-.;4YAN_A:LEU.12-.;4YAN_A:THR.19-.;4YAN_A:ILE.20-.;4YAN_A:SER.21-.;4YAN_A:PRO.22-.;4YAN_A:TYR.23-.;4YAN_A:VAL.24-.;4YAN_A:TRP.25-.;4YAN_A:ARG.26-.;4YAN_A:THR.27-.;4YAN_A:GLY.44-.;4YAN_A:PHE.45-.;4YAN_A:THR.46-.;4YAN_A:GLY.47-.;4YAN_A:ILE.48-.;4YAN_A:LEU.49-.;4YAN_A:ARG.51-.;4YAN_A:SER.56-.;4YAN_A:GLU.57-.;4YAN_A:ARG.58-.;4YAN_A:VAL.59-.;4YAN_A:PRO.60-.;4YAN_A:VAL.61-.;4YAN_A:LEU.70-.;4YAN_A:ASP.71-.;4YAN_A:SER.72-.;4YAN_A:TRP.73-.;4YAN_A:VAL.74-.;4YAN_A:ILE.75-.;4YAN_A:ALA.76-.;4YAN_A:TRP.107-.;4YAN_A:VAL.111-.;4YAN_A:PHE.115-.;4YAN_A:TYR.122-.;4YAN_A:ASP.130-.;4YAN_A:TYR.133-.;4YAN_A:VAL.134-.;4YAN_A:SER.137-.;4YAN_A:ARG.138-.;4YAN_A:TRP.141-.;4YAN_A:PHE.142-.;4YAN_A:PHE.186-.;4YAN_A:ALA.193-.;4YAN_A:TRP.197-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 35.0 20.0 0.0 False 147.83;146.42;147.17;146.79;147.71;143.32;140.54;143.68;141.45;143.65;136.86;135.13;134.06;136.57;136.91;134.54;134.47;134.93;134.64;135.53;177.39;177.39;175.71;171.98;171.98;168.65;168.65;172.38;164.24;163.89;163.89;164.29;161.45;161.36;161.36 147.8300018310547;146.4199981689453;147.17001342773438;146.7899932861328;147.70999145507812;143.32000732421875;140.5399932861328;143.6800079345703;141.4499969482422;143.65000915527344;136.86000061035156;135.1300048828125;134.05999755859375;136.57000732421875;136.9099884033203;134.5399932861328;134.47000122070312;134.92999267578125;134.63999938964844;135.52999877929688;177.38999938964844;177.38999938964844;175.70999145507812;171.97999572753906;171.97999572753906;168.65000915527344;168.65000915527344;172.3800048828125;164.239990234375;163.88999938964844;163.88999938964844;164.2899932861328;161.4499969482422;161.36000061035156;161.36000061035156 40.4900016784668;40.14999771118164;36.70000076293945;35.02000045776367;35.400001525878906;42.189998626708984;44.72999954223633;45.45000076293945;51.14999771118164;44.10000038146973;48.069997787475586;48.62999725341797;48.15999984741211;42.82999801635742;40.14999771118164;51.95000076293945;52.369998931884766;53.70000076293945;50.959999084472656;56.85000228881836;41.84499931335449;39.0049991607666;40.26500129699707;39.83999824523926;49.26000213623047;41.720001220703125;47.20000076293945;43.03499984741211;48.69499969482422;40.14999771118164;43.45000076293945;37.7450008392334;53.70000076293945;50.74999809265137;54.34000015258789 False 35.0 20.0 0.0 0.6247589588165283 2.4347801208496094 2.59 0.27 0.22 2.21 1.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.81 5.47 16488.0 1.2155184503372878 38.08266744649509 33.63999938964844 2.593 2.593 4YAN True 0.05 False False 4YAN_GSH_E 4yan 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.593 4yan__1__1.A__1.E 4yan 1 artifact 29 12 1.A A 1 281 Pfam__PF13417,UniProt__G2IN93 1.A A 1 281 Pfam__PF13417,UniProt__G2IN93 1.E A 2 4yan__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -26.167899999999996;48.384600000000006;14.524349999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 29 12 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_138_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_133_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_23_type:hydrophobic_contacts;1.A_58_type:hydrophobic_contacts;1.A_26_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 281 Pfam__PF13417,UniProt__G2IN93 1.A A 1 281 Pfam__PF13417,UniProt__G2IN93 1.I A 3 1.A_71_67;1.A_138_134;1.A_72_68;1.A_133_129;1.A_58_54;1.A_23_19;1.A_59_55;1.A_26_22 1.A_12_8;1.A_20_16;1.A_21_17;1.A_22_18;1.A_23_19;1.A_24_20;1.A_26_22;1.A_27_23;1.A_45_41;1.A_46_42;1.A_48_44;1.A_57_53;1.A_58_54;1.A_59_55;1.A_60_56;1.A_70_66;1.A_71_67;1.A_72_68;1.A_73_69;1.A_74_70;1.A_75_71;1.A_107_103;1.A_122_118;1.A_133_129;1.A_134_130;1.A_137_133;1.A_138_134;1.A_142_138;1.A_197_193 15.0 2.8 12.0 1.6 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['49.26', '53.31', '40.35', '66.98', '51.67'] ['11.91', '8.56', '8.03', '19.61', '34.67'] ['20.83', '35.03', '23.60', '28.09', '0.05'] ['0.00', '0.00', '0.00', '0.00', '4.89'] ['-117.67', '121.27', '-104.11', '137.12', '61.85'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.03', '0.00'] ['-2.71', '5.95', '-4.98', '4.77'] ['1.41', '1.46', '1.47', '1.44'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['2.94', '1.52'] ['-3.02', '-4.11'] ['106.80', '109.57'] Fail GSH -1530066 369 4YAN__F__GSH 0.64 0.52 140.87 1.0 20.0 1.0 B 300.0 F 2.0 . True 0.2;0.233;0.163;0.181;0.225;0.209;0.195;0.177;0.194;0.224;0.15;0.16;0.166;0.173;0.197;0.148;0.198;0.243;0.191;0.291;0.273;0.181;0.176;0.219;0.246;0.214;0.141;0.163;0.177;0.165;0.196;0.227;0.175;0.188;0.208;0.172;0.223;0.193;0.199;0.185;0.292;0.256;0.175;0.18;0.201 0.525;1.062;0.179;0.253;1.157;0.953;0.742;0.286;0.854;0.538;-0.032;0.216;0.131;0.341;0.76;-0.299;0.491;0.79;0.629;1.271;1.188;0.353;0.437;0.99;1.274;0.723;-0.148;0.273;0.286;-0.015;0.767;1.472;0.253;0.499;0.97;0.131;1.234;0.554;0.753;0.021;2.689;1.638;0.281;0.592;0.688 0.955;0.968;0.928;0.965;0.945;0.954;0.934;0.968;0.954;0.924;0.964;0.969;0.933;0.921;0.952;0.964;0.962;0.88;0.925;0.796;0.814;0.96;0.947;0.956;0.931;0.934;0.965;0.967;0.957;0.971;0.974;0.923;0.972;0.955;0.921;0.954;0.94;0.942;0.923;0.933;0.846;0.804;0.958;0.957;0.937 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.1;35.11;35.25;37.75;37.31;39.15;39.25;41.09;43.32;42.13;44.77;44.77;31.2;31.26;30.99;30.36;31.12;32.19;33.58;31.8;37.44;37.51;37.34;37.34;38.63;40.3;40.3;40.3;38.16;38.16;38.16;23.21;21.2;22.59;23.92;19.22;19.81;17.69;27.85;25.44;23.07;23.78;21.23;21.23;21.23;24.4;25.7;25.46;26.8;26.52;28.19;25.37;30.4;29.28;30.84;31.83;33.83;33.83;30.44;30.44;30.44;36.49;36.49;36.49;28.86;27.78;26.03;26.3;27.53;28.14;34.63;33.34;33.04;33.04;33.77;20.47;20.03;19.12;18.39;21.56;22.12;21.64;24.04;25.87;25.87;26.55;26.55;25.96;25.96;20.38;20.35;18.77;17.43;22.36;24.75;26.35;25.31;28.03;26.95;28.65;31.43;24.45;24.41;26.83;26.83;31.62;30.37;33.63;32.34;37.72;21.84;22.06;21.55;21.25;23.34;23.23;23.78;26.21;26.47;28.01;27.88;27.88;27.88;28.54;28.54;28.54;15.96;16.59;16.23;16.31;17.88;18.8;19.65;19.29;20.6;20.42;19.15;21.42;21.46;22.22;19.15;19.9;21.45;21.45;23.58;24.72;22.98;25.7;25.75;26.66;19.39;20.68;19.87;20.0;21.96;22.16;23.56;24.22;26.05;27.98;26.09;23.27;24.82;26.36;26.36;26.59;26.59;28.27;28.27;29.06;33.58;33.58;31.3;31.3;18.12;17.02;17.44;17.34;16.09;16.35;14.98;21.75;20.42;19.31;19.62;17.97;17.97;17.97;34.74;34.79;35.47;35.26;41.69;41.75;41.75;38.36;40.28;40.23;39.33;43.73;45.61;46.11;47.08;47.3;48.14;48.28;46.03;48.33;52.48;52.48;55.33;56.5;56.76;57.76;57.94;25.94;26.41;24.69;24.95;28.61;28.57;30.42;31.13;31.69;34.33;34.29;36.5;36.5;36.5;31.31;30.44;28.71;28.79;37.57;36.53;36.53;28.03;26.55;28.32;27.31;23.81;22.85;21.79;21.98;33.64;31.86;28.58;27.41;27.41;26.15;26.15;26.15;26.38;26.38;26.38;24.61;27.19;28.02;27.74;29.99;31.84;30.83;34.59;29.53;32.63;35.99;35.99;38.2;36.99;36.99;36.99;41.51;41.51;41.51;45.42;41.56;40.31;42.12;40.7;42.23;42.19;39.68;37.64;37.98;36.07;54.5;49.87;48.84;48.84;50.68;50.68;50.63;50.63;47.62;45.57;45.57;43.28;43.28;39.8;36.41;34.6;33.81;33.73;32.92;47.76;43.7;40.48;40.48;39.5;44.49;46.2;44.19;44.39;50.02;51.44;51.56;51.91;50.9;53.39;55.44;60.02;60.02;61.73;61.73;48.43;48.47;46.02;44.51;51.09;56.7;60.06;61.89;64.34;66.11;64.8;58.12;58.17;61.31;61.31;68.04;68.04;72.07;72.07;74.27;79.33;79.33;77.76;77.76;32.19;30.32;30.74;32.83;29.48;29.76;30.33;38.63;36.38;35.38;35.72;35.72;35.72;36.4;36.4;36.4;27.42;24.61;22.4;22.0;20.52;26.61;27.87;29.53;24.63;24.63;31.93;31.93;33.44;33.44;32.63;31.43;31.81;34.21;32.67;33.04;33.88;39.15;37.72;39.2;39.64;39.64;39.64;40.65;40.65;40.65;30.61;30.66;30.38;22.8;25.16;26.0;25.88;28.26;36.73;36.79;30.19;30.19;31.2;31.06;31.06;31.06;33.92;33.92;33.92;22.78;22.88;21.26;20.6;24.39;31.4;33.73;30.07;27.34;27.46;29.27;29.27;20.97;21.17;20.45;19.37;20.19;21.55;25.16;25.41;24.23;24.23;25.87;21.01;20.93;20.62;20.03;22.89;23.47;24.37;23.51;24.96;24.41;23.19;24.89;23.69;24.48;25.22;25.12;27.47;27.47;29.24;29.95;27.83;29.86;28.43;29.38;28.44;28.24;27.02;27.09;28.87;28.39;29.74;34.13;33.89;34.64;34.06;34.06;34.06;35.69;35.69;35.69;19.28;18.37;17.75;17.75;25.22;23.63;17.4;18.87;23.14;22.05;30.26;28.36;28.36;20.88;20.88;20.88;22.64;22.64;22.64;21.04;21.05;22.41;22.11;21.88;25.25;25.26;26.25;26.25;26.25;29.8;34.04;32.76;32.15;36.74;39.85;41.33;41.46;41.94;42.1;41.9;42.9;42.86;43.4;35.76;40.85;44.08;44.08;49.6;50.33;50.28;51.48;51.43;52.08;24.97;24.78;23.8;23.84;25.6;25.85;25.5;29.97;29.73;30.72;31.03;31.03;31.03;30.6;30.6;30.6;22.48;24.18;24.63;24.93;25.77;26.25;26.87;26.97;27.63;28.04;28.55;26.97;29.02;30.92;30.92;32.24;32.37;33.15;33.64;34.26;31.93;32.42;31.52;31.02;34.17;36.33;37.33;37.33;38.58;38.34;39.34;40.35;38.31;38.91;41.0;41.0;44.8;44.79;46.3;46.0;48.42;30.8;29.2;24.88;22.55;31.09;32.84;34.57;32.54;36.96;35.04;37.3;37.3;27.39;27.29;26.58;32.06;27.25;28.67;28.51;28.12;29.15;27.64;28.73;29.81;32.87;32.74;32.7;32.7;34.22;33.75;34.98;33.17;35.78;25.8;25.3;29.28;30.21;24.83;24.52;25.05;30.96;30.36;29.79;29.43;29.43;29.43;30.06;30.06;30.06;40.24;40.64;40.53;42.86;40.57;42.08;48.29;48.77;48.69;48.69;50.49;27.25;27.1;27.79;31.07;25.93;25.63;26.49;26.67;28.54;29.18;29.83;32.7;32.52;31.12;31.12;30.75;30.75;31.79;31.79;32.01;35.02;35.02;35.8;35.8;64.93;63.41;65.46;68.44;61.88;63.0;64.68;63.12;65.36;64.31;62.5;64.62;62.83;63.78;77.91;76.09;74.25;74.25;77.62;78.44;75.0;77.55;75.39;76.53;64.75;65.55;66.9;66.78;63.52;63.82;65.96;62.69;66.95;63.55;65.76;77.7;78.66;76.22;76.22;79.15;75.23;80.34;76.26;78.91;23.94;22.55;20.56;19.38;23.25;22.57;19.6;22.62;19.67;21.48;20.29;28.73;27.06;27.9;27.9;23.52;27.14;23.61;25.78;24.35;26.43;27.48;26.84;27.26;28.24;29.93;30.69;31.65;32.5;32.73;32.15;34.03;32.86;33.91;31.72;32.97;33.89;33.89;36.82;39.0;38.57;40.83;39.44;40.69;23.86;24.21;23.11;23.15;25.24;25.73;24.44;28.63;29.05;30.29;30.87;30.87;30.87;29.32;29.32;29.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;9;7;8;13;8;15;12;8;5;12;8;5;9;9;12;7;10;12;8;8;8;9;9;7;15;8;9;6;15;8;12;13;9;13;8;7;12;15;12;12;15;8 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YAN_B:ASP.11-.;4YAN_B:LEU.12-.;4YAN_B:THR.19-.;4YAN_B:ILE.20-.;4YAN_B:SER.21-.;4YAN_B:PRO.22-.;4YAN_B:TYR.23-.;4YAN_B:VAL.24-.;4YAN_B:TRP.25-.;4YAN_B:ARG.26-.;4YAN_B:THR.27-.;4YAN_B:GLY.44-.;4YAN_B:PHE.45-.;4YAN_B:THR.46-.;4YAN_B:GLY.47-.;4YAN_B:ILE.48-.;4YAN_B:LEU.49-.;4YAN_B:ARG.51-.;4YAN_B:SER.56-.;4YAN_B:GLU.57-.;4YAN_B:ARG.58-.;4YAN_B:VAL.59-.;4YAN_B:PRO.60-.;4YAN_B:VAL.61-.;4YAN_B:LEU.70-.;4YAN_B:ASP.71-.;4YAN_B:SER.72-.;4YAN_B:TRP.73-.;4YAN_B:VAL.74-.;4YAN_B:ILE.75-.;4YAN_B:ALA.76-.;4YAN_B:TRP.107-.;4YAN_B:VAL.111-.;4YAN_B:PHE.115-.;4YAN_B:TYR.122-.;4YAN_B:ASP.130-.;4YAN_B:TYR.133-.;4YAN_B:VAL.134-.;4YAN_B:SER.137-.;4YAN_B:ARG.138-.;4YAN_B:TRP.141-.;4YAN_B:PHE.142-.;4YAN_B:PHE.186-.;4YAN_B:TRP.197-.;4YAN_B:VAL.201-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 35.0 20.0 0.0 False 147.56;146.15;146.72;146.7;146.59;143.31;140.33;143.94;141.22;144.13;137.47;136.37;135.72;135.99;136.89;137.15;137.61;137.86;138.01;137.6;177.07;177.07;175.38;171.97;171.97;168.39;168.39;172.95;164.97;163.19;163.19;164.27;164.58;165.13;165.13 147.55999755859375;146.15000915527344;146.72000122070312;146.6999969482422;146.58999633789062;143.30999755859375;140.3300018310547;143.9399871826172;141.22000122070312;144.1300048828125;137.47000122070312;136.37001037597656;135.72000122070312;135.989990234375;136.88999938964844;137.15000915527344;137.61000061035156;137.86000061035156;138.00999450683594;137.60000610351562;177.07000732421875;177.07000732421875;175.3800048828125;171.97000122070312;171.97000122070312;168.38999938964844;168.38999938964844;172.9499969482422;164.97000122070312;163.19000244140625;163.19000244140625;164.27000427246094;164.5800018310547;165.1300048828125;165.1300048828125 31.93000030517578;31.299999237060547;28.75999927520752;28.270000457763672;28.240001678466797;32.05999946594238;33.62999725341797;36.380001068115234;46.02000045776367;35.720001220703125;38.15999984741211;38.260000228881836;37.39000129699707;35.380001068115234;33.62999725341797;42.90500068664551;40.56999969482422;45.814998626708984;48.45000076293945;39.32999801635742;32.34000015258789;31.34999942779541;31.43000030517578;35.07500076293945;31.34999942779541;32.62999725341797;35.720001220703125;35.380001068115234;38.62999725341797;35.595001220703125;33.34000015258789;32.82999801635742;46.02000045776367;38.15999984741211;44.99999809265137 False 35.0 20.0 0.0 0.5971336364746094 2.4347801208496094 2.59 0.27 0.22 2.21 1.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.81 5.47 16488.0 1.2155184503372878 38.08266744649509 33.63999938964844 2.593 2.593 4YAN True 0.05 False False 4YAN_GSH_F 4yan 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.593 4yan__1__1.B__1.F 4yan 1 artifact 31 11 1.B B 1 281 Pfam__PF13417,UniProt__G2IN93 1.B B 1 281 Pfam__PF13417,UniProt__G2IN93 1.F B 2 4yan__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 10.45365;45.8046;41.59705 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 31 11 1.B_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_138_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_133_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_23_type:hydrophobic_contacts;1.B_58_type:hydrophobic_contacts;1.B_26_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 281 Pfam__PF13417,UniProt__G2IN93 1.B B 1 281 Pfam__PF13417,UniProt__G2IN93 1.B_45_42;1.B_133_130;1.B_72_69;1.B_58_55;1.B_26_23;1.B_138_135;1.B_23_20;1.B_71_68;1.B_59_56 1.B_12_9;1.B_20_17;1.B_21_18;1.B_22_19;1.B_23_20;1.B_24_21;1.B_26_23;1.B_27_24;1.B_44_41;1.B_45_42;1.B_46_43;1.B_48_45;1.B_57_54;1.B_58_55;1.B_59_56;1.B_60_57;1.B_70_67;1.B_71_68;1.B_72_69;1.B_73_70;1.B_74_71;1.B_75_72;1.B_107_104;1.B_122_119;1.B_133_130;1.B_134_131;1.B_137_134;1.B_138_135;1.B_141_138;1.B_142_139;1.B_197_194 15.0 2.84 12.0 1.55 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['45.34', '53.71', '48.87', '62.48', '56.12'] ['14.30', '14.26', '6.67', '11.33', '34.71'] ['13.34', '27.00', '32.58', '38.15', '2.62'] ['0.00', '0.00', '0.00', '0.00', '2.30'] ['-110.19', '129.30', '-113.09', '127.06', '57.37'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.03', '0.00'] ['-2.67', '6.12', '-4.99', '4.85'] ['1.41', '1.47', '1.47', '1.44'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.89', '1.67'] ['-2.57', '-4.24'] ['107.85', '109.42'] Fail GSH -1530067 370 4YAN__G__GSH 0.429 0.464 141.6 1.0 20.0 1.0 C 300.0 G 2.0 . True 0.168;0.248;0.258;0.16;0.185;0.2;0.127;0.185;0.196;0.182;0.149;0.161;0.167;0.232;0.276;0.298;0.212;0.19;0.237;0.173;0.272;0.268;0.186;0.173;0.218;0.199;0.125;0.149;0.193;0.195;0.182;0.18;0.211;0.166;0.237;0.241;0.171;0.273;0.191;0.326;0.261;0.37;0.513;0.183;0.165;0.201 0.075;1.307;1.116;0.13;0.319;0.769;-0.328;0.566;0.605;0.629;-0.456;0.146;0.319;1.236;2.013;2.246;0.771;0.361;0.711;0.349;1.035;1.122;0.437;0.391;0.973;0.507;-0.531;-0.023;0.835;0.588;0.269;0.507;1.172;0.102;1.32;1.55;0.117;2.112;0.521;2.725;1.029;4.15;5.943;0.415;0.311;0.688 0.928;0.941;0.925;0.943;0.939;0.93;0.95;0.914;0.97;0.919;0.944;0.937;0.939;0.934;0.926;0.95;0.921;0.949;0.885;0.943;0.757;0.8;0.93;0.967;0.959;0.93;0.938;0.919;0.92;0.961;0.909;0.935;0.914;0.962;0.936;0.831;0.927;0.846;0.919;0.929;0.91;0.684;0.657;0.938;0.944;0.942 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.12;32.7;34.46;37.05;31.71;31.59;33.11;30.76;40.95;39.24;38.06;38.06;34.59;34.87;35.48;34.75;34.41;35.64;35.97;37.38;41.51;41.84;41.3;41.3;42.77;43.16;43.16;43.16;44.86;44.86;44.86;37.44;37.49;38.92;39.4;37.95;36.89;37.96;39.31;37.67;44.93;44.99;45.53;45.53;44.26;44.26;45.2;45.2;29.75;27.15;25.92;25.96;26.09;26.09;25.51;35.7;32.58;31.3;31.31;30.61;30.61;30.61;29.77;31.29;32.76;35.53;32.16;32.94;31.61;35.11;35.72;37.55;38.6;39.53;39.53;37.94;37.94;37.94;42.13;42.13;42.13;24.85;25.03;23.93;20.75;25.74;26.18;29.82;30.03;30.89;30.89;31.41;21.97;21.31;20.46;19.77;22.3;23.27;23.24;25.57;26.76;26.76;27.92;27.92;27.88;27.88;27.54;27.78;26.93;25.82;30.69;33.75;34.9;36.1;36.64;37.86;38.34;41.08;33.05;33.34;36.82;36.82;41.88;43.32;43.97;45.43;49.29;19.46;18.92;18.43;17.95;19.52;19.23;35.78;23.35;22.7;23.43;23.08;23.08;23.08;42.94;42.94;42.94;23.29;25.37;25.66;25.7;26.52;27.43;28.9;26.78;28.79;27.48;25.83;28.01;26.14;27.55;27.95;30.44;31.82;31.82;34.67;34.55;31.0;33.61;31.37;33.06;27.84;27.78;26.61;26.77;28.79;28.82;30.08;31.61;33.56;34.83;34.2;33.41;33.34;34.55;34.55;34.58;34.58;36.09;36.09;37.93;41.8;41.8;41.04;41.04;19.56;19.14;18.36;16.8;20.45;21.47;20.31;23.47;22.96;24.54;25.76;24.37;24.37;24.37;31.96;30.61;29.98;28.97;38.36;36.73;36.73;43.4;45.91;51.59;48.9;46.66;45.1;44.22;45.7;43.38;45.06;43.79;52.08;55.09;55.99;55.99;53.07;54.84;52.05;54.08;52.55;40.47;40.89;39.72;38.44;42.44;41.77;43.54;48.56;49.07;50.93;50.12;52.25;52.25;52.25;40.76;39.68;36.37;35.55;48.91;47.61;47.61;39.56;36.59;37.16;35.48;35.5;35.65;33.59;35.13;47.47;43.91;42.6;42.78;42.78;40.31;40.31;40.31;42.16;42.16;42.16;33.2;34.28;34.89;34.7;39.12;38.14;37.0;40.78;39.84;41.14;46.95;46.95;45.77;44.4;44.4;44.4;48.94;48.94;48.94;47.29;46.49;47.42;49.78;43.72;41.59;40.24;38.41;38.48;40.62;37.21;56.74;55.79;52.46;52.46;49.9;49.9;48.29;48.29;46.09;48.74;48.74;44.65;44.65;36.3;37.84;35.18;32.83;40.49;42.6;43.56;45.41;48.59;48.59;51.13;64.64;61.7;63.06;59.23;65.89;68.63;71.82;74.36;71.38;77.57;74.04;79.07;79.07;82.36;82.36;47.11;43.45;39.19;38.59;43.84;45.95;46.42;49.14;51.85;53.07;54.12;56.53;52.14;52.61;52.61;55.13;55.13;55.7;55.7;58.97;63.68;63.68;64.94;64.94;29.57;25.9;22.43;23.04;26.26;27.21;27.01;35.49;31.08;31.51;32.66;32.66;32.66;32.42;32.42;32.42;25.92;23.25;23.27;23.94;21.11;21.58;23.91;27.9;25.33;25.33;25.9;25.9;28.7;28.7;27.47;27.82;28.29;28.66;27.72;28.56;28.04;32.97;33.38;33.27;34.28;34.28;34.28;33.64;33.64;33.64;38.16;38.7;39.6;39.38;39.71;39.66;39.1;40.9;45.79;46.44;47.66;47.66;47.59;46.92;46.92;46.92;49.08;49.08;49.08;39.83;41.19;38.78;37.74;44.74;46.54;46.94;47.95;47.79;49.43;53.68;53.68;24.03;22.51;21.18;19.99;22.65;24.56;28.84;27.02;27.18;27.18;29.47;34.61;34.69;33.9;34.51;36.7;38.79;40.39;40.73;41.47;41.99;40.97;43.71;42.14;43.55;41.53;41.63;44.04;44.04;48.46;49.77;49.17;52.45;50.56;52.26;34.57;34.23;32.2;32.97;35.36;35.66;36.58;41.49;41.07;42.43;42.79;42.79;42.79;43.89;43.89;43.89;30.16;29.29;28.11;27.95;27.97;28.15;26.77;28.31;36.19;35.14;33.56;33.77;33.77;32.12;32.12;32.12;33.97;33.97;33.97;29.4;28.78;30.08;30.33;27.89;35.28;34.53;33.46;33.46;33.46;24.11;24.21;23.29;23.37;25.21;26.24;26.29;27.03;27.59;28.27;27.05;29.38;28.55;29.4;28.94;29.05;30.25;30.25;31.55;33.11;32.46;35.26;34.26;35.28;19.99;21.89;21.68;21.99;23.2;24.92;23.07;23.98;26.27;27.84;29.91;29.91;29.91;27.68;27.68;27.68;29.31;31.56;33.02;34.31;31.83;33.66;34.91;34.32;36.09;35.93;36.77;35.17;37.87;38.2;38.2;41.9;41.18;43.31;43.11;44.12;37.96;39.87;42.56;43.66;38.93;38.88;39.72;37.91;40.04;37.83;39.2;40.27;45.56;47.84;46.72;46.72;47.66;45.5;48.05;45.4;48.33;49.45;49.09;47.56;47.29;49.23;51.78;54.08;51.44;59.34;58.91;59.07;59.07;49.19;50.32;50.32;49.89;49.19;47.41;48.93;45.03;49.54;46.08;48.59;50.46;59.02;60.38;59.02;59.02;58.72;54.03;59.45;55.29;60.55;41.53;41.65;40.35;38.5;41.99;41.64;37.55;49.83;49.98;50.39;49.97;49.97;49.97;45.06;45.06;45.06;55.11;57.74;57.4;58.71;58.31;59.92;66.14;69.29;69.97;69.97;71.9;65.97;65.56;67.73;68.69;61.86;61.14;62.8;62.84;64.09;65.25;64.64;79.16;78.67;74.23;74.23;73.37;73.37;75.36;75.36;75.41;78.29;78.29;77.56;77.56;86.86;89.92;89.21;91.73;90.4;93.51;94.71;96.32;97.42;98.37;97.29;100.7;99.77;101.37;104.23;107.9;108.48;108.48;113.65;116.91;116.75;120.84;119.72;121.65;87.6;87.8;87.7;91.09;85.78;87.38;89.08;87.71;90.58;89.2;90.67;105.12;105.36;102.93;102.93;106.9;105.25;108.7;107.04;108.8;27.74;27.47;26.3;26.1;29.39;31.48;32.85;32.68;33.82;33.93;34.43;33.29;32.96;35.26;35.26;39.42;39.21;40.58;40.71;41.32;27.68;27.73;27.49;28.68;26.34;26.33;28.06;25.73;29.27;27.56;24.31;27.07;24.8;25.84;33.22;33.27;31.61;31.61;33.67;35.12;29.17;32.48;29.76;31.01;32.82;34.26;34.22;35.38;33.54;33.45;31.29;39.38;41.11;40.24;40.14;40.14;40.14;37.55;37.55;37.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;10;8;9;7;8;13;8;15;12;8;5;12;8;5;9;9;12;7;10;12;8;8;8;9;9;7;15;8;9;6;15;8;12;13;9;13;8;7;12;15;12;12;15;8 8;8;9;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 8;8;9;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YAN_C:ASP.11-.;4YAN_C:LEU.12-.;4YAN_C:GLN.13-.;4YAN_C:THR.19-.;4YAN_C:ILE.20-.;4YAN_C:SER.21-.;4YAN_C:PRO.22-.;4YAN_C:TYR.23-.;4YAN_C:VAL.24-.;4YAN_C:TRP.25-.;4YAN_C:ARG.26-.;4YAN_C:THR.27-.;4YAN_C:GLY.44-.;4YAN_C:PHE.45-.;4YAN_C:THR.46-.;4YAN_C:GLY.47-.;4YAN_C:ILE.48-.;4YAN_C:LEU.49-.;4YAN_C:ARG.51-.;4YAN_C:SER.56-.;4YAN_C:GLU.57-.;4YAN_C:ARG.58-.;4YAN_C:VAL.59-.;4YAN_C:PRO.60-.;4YAN_C:VAL.61-.;4YAN_C:LEU.70-.;4YAN_C:ASP.71-.;4YAN_C:SER.72-.;4YAN_C:TRP.73-.;4YAN_C:VAL.74-.;4YAN_C:ILE.75-.;4YAN_C:ALA.76-.;4YAN_C:TRP.107-.;4YAN_C:VAL.111-.;4YAN_C:PHE.115-.;4YAN_C:TYR.122-.;4YAN_C:ASP.130-.;4YAN_C:TYR.133-.;4YAN_C:VAL.134-.;4YAN_C:SER.137-.;4YAN_C:ARG.138-.;4YAN_C:TRP.141-.;4YAN_C:PHE.142-.;4YAN_C:PHE.186-.;4YAN_C:TRP.197-.;4YAN_C:VAL.201-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 35.0 20.0 0.0 False 150.44;149.02;150.05;150.28;149.88;145.67;142.06;146.14;142.16;145.09;137.8;136.25;135.48;136.85;136.77;135.66;135.4;135.63;135.33;136.08;180.53;180.53;178.83;174.8;174.8;170.47;170.47;174.11;165.36;164.22;164.22;164.13;162.79;162.48;162.48 150.4399871826172;149.02000427246094;150.0500030517578;150.27999877929688;149.8800048828125;145.67001342773438;142.05999755859375;146.13999938964844;142.16000366210938;145.08999633789062;137.8000030517578;136.25;135.47999572753906;136.85000610351562;136.77000427246094;135.66000366210938;135.39999389648438;135.6300048828125;135.3300018310547;136.0800018310547;180.52999877929688;180.52999877929688;178.8300018310547;174.8000030517578;174.8000030517578;170.47000122070312;170.47000122070312;174.11000061035156;165.36000061035156;164.22000122070312;164.22000122070312;164.1300048828125;162.7899932861328;162.47999572753906;162.47999572753906 41.529998779296875;38.64500045776367;36.58000183105469;34.64999771118164;36.61000061035156;38.98500061035156;42.599998474121094;42.94000244140625;49.21500015258789;42.02000045776367;43.45000076293945;45.060001373291016;44.64999771118164;40.040000915527344;38.34000015258789;49.980003356933594;51.94999885559082;52.13999938964844;49.13999938964844;54.07499885559082;40.900001525878906;41.08000183105469;38.59000015258789;41.529998779296875;35.970001220703125;45.69000053405762;41.135000228881836;40.30999755859375;45.099998474121094;40.27000045776367;37.380001068115234;36.81999969482422;52.34499931335449;53.06999969482422;49.06999969482422 False 35.0 20.0 0.0 0.5626873970031738 2.4347801208496094 2.59 0.27 0.22 2.21 1.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.81 5.47 16488.0 1.2155184503372878 38.08266744649509 33.63999938964844 2.593 2.593 4YAN True 0.05 False False 4YAN_GSH_G 4yan 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.593 4yan__2__1.C__1.G 4yan 2 artifact 28 13 1.C C 1 281 Pfam__PF13417,UniProt__G2IN93 1.C C 1 281 Pfam__PF13417,UniProt__G2IN93 1.G C 2 4yan__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -5.86335;10.367799999999999;14.906599999999997 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 28 13 1.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_71_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_58_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_58_type:hydrophobic_contacts;1.C_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_138_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_133_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_23_type:hydrophobic_contacts;1.C_26_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_26_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 281 Pfam__PF13417,UniProt__G2IN93 1.C C 1 281 Pfam__PF13417,UniProt__G2IN93 1.K C 3 1.C_71_67;1.C_138_134;1.C_72_68;1.C_133_129;1.C_58_54;1.C_23_19;1.C_59_55;1.C_26_22 1.C_12_8;1.C_20_16;1.C_21_17;1.C_22_18;1.C_23_19;1.C_24_20;1.C_26_22;1.C_27_23;1.C_45_41;1.C_46_42;1.C_48_44;1.C_57_53;1.C_58_54;1.C_59_55;1.C_60_56;1.C_70_66;1.C_71_67;1.C_72_68;1.C_73_69;1.C_74_70;1.C_75_71;1.C_107_103;1.C_122_118;1.C_133_129;1.C_134_130;1.C_137_133;1.C_138_134;1.C_197_193 15.0 2.84 12.0 1.65 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['55.37', '59.22', '53.74'] ['6.32', '6.64', '34.69'] ['39.43', '45.41', '0.22'] ['0.00', '0.00', '3.45'] ['-119.94', '119.81', '59.77'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.03', '0.00'] ['-2.68', '6.15', '-4.84', '4.96'] ['1.41', '1.47', '1.47', '1.44'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.09', '1.31'] ['2.89', '-3.93'] ['120.84', '109.78'] Fail GSH -1530068 371 4YAN__H__GSH 0.583 0.555 140.28 1.0 20.0 1.0 D 300.0 H 2.0 . True 0.148;0.214;0.145;0.258;0.194;0.196;0.169;0.169;0.172;0.173;0.153;0.239;0.209;0.177;0.158;0.169;0.204;0.206;0.208;0.336;0.346;0.157;0.162;0.18;0.259;0.265;0.189;0.174;0.194;0.193;0.173;0.184;0.261;0.183;0.209;0.137;0.182;0.166;0.213;0.208;0.326;0.219;0.175;0.173;0.177 -0.207;0.752;-0.114;1.54;0.675;0.75;0.285;0.152;0.442;-0.138;0.016;1.378;0.851;0.406;0.187;0.052;0.589;0.3;0.893;1.83;2.156;-0.049;0.219;0.337;1.486;1.441;0.598;0.479;0.571;0.453;0.394;0.667;1.693;0.415;0.988;-0.362;0.513;0.102;0.97;0.326;3.326;1.018;0.281;0.461;0.286 0.954;0.945;0.942;0.916;0.952;0.966;0.931;0.971;0.958;0.958;0.94;0.944;0.939;0.908;0.915;0.969;0.94;0.907;0.933;0.796;0.743;0.965;0.934;0.949;0.958;0.961;0.973;0.957;0.975;0.969;0.961;0.934;0.926;0.949;0.941;0.954;0.934;0.957;0.953;0.933;0.819;0.842;0.968;0.958;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.12;28.27;27.19;26.08;28.12;28.06;27.06;28.92;34.95;33.92;33.75;33.75;26.77;27.92;28.74;28.31;28.63;29.92;30.37;30.35;32.12;33.5;34.35;34.35;35.9;36.44;36.44;36.44;36.42;36.42;36.42;32.6;31.34;31.66;32.87;30.64;30.45;30.6;39.12;37.6;36.77;36.54;36.72;36.72;36.72;34.06;33.95;33.68;35.09;34.77;37.01;34.22;39.24;40.87;40.74;41.73;44.41;44.41;41.07;41.07;41.07;47.09;47.09;47.09;34.04;33.35;31.0;29.64;34.1;35.07;40.85;40.02;40.93;40.93;42.08;30.85;29.85;29.18;28.83;30.01;30.98;31.21;35.82;36.01;36.01;37.17;37.17;37.46;37.46;26.1;25.15;22.53;20.96;26.44;28.16;29.31;29.07;31.21;30.7;31.81;33.74;31.32;30.18;31.73;31.73;35.18;34.89;37.45;36.84;40.49;24.63;23.85;24.21;24.78;23.6;22.82;23.57;29.56;28.62;28.32;27.39;27.39;27.39;28.29;28.29;28.29;19.18;19.93;19.01;18.82;21.3;20.54;21.25;20.47;21.58;21.11;20.1;21.37;20.42;21.03;23.02;23.92;25.56;25.56;25.51;25.9;24.12;25.65;24.5;25.24;19.15;19.03;18.46;18.39;19.53;19.57;20.34;20.59;21.4;21.99;21.78;22.98;22.84;23.43;23.43;23.48;23.48;24.41;24.41;24.71;26.39;26.39;26.13;26.13;20.37;20.89;21.41;19.56;21.45;22.95;19.88;24.45;25.07;25.74;27.54;23.86;23.86;23.86;52.67;52.05;56.45;53.82;63.21;62.46;62.46;48.87;47.94;48.05;48.33;47.81;46.28;45.43;45.77;44.82;45.27;44.78;58.65;57.52;57.37;57.37;54.51;54.93;53.79;54.32;53.74;37.84;37.55;32.09;29.85;41.24;42.24;42.99;45.41;45.06;49.49;50.69;51.58;51.58;51.58;45.13;42.69;41.0;40.21;54.15;51.22;51.22;24.56;26.67;26.45;25.49;29.85;31.32;22.4;31.93;29.47;32.0;35.82;37.59;37.59;26.88;26.88;26.88;38.32;38.32;38.32;35.06;35.37;34.66;34.38;37.96;40.14;39.84;42.71;42.07;42.45;45.55;45.55;48.17;47.81;47.81;47.81;51.25;51.25;51.25;45.24;44.42;44.83;44.55;42.81;42.43;41.35;40.63;40.69;40.88;41.02;54.28;53.31;51.37;51.37;50.91;50.91;49.62;49.62;48.76;49.05;49.05;49.22;49.22;45.82;46.43;46.26;44.86;44.88;45.46;54.99;55.71;53.86;53.86;54.56;57.01;59.84;55.6;56.56;64.67;67.16;68.48;68.15;69.98;68.41;71.81;77.6;77.6;80.59;80.59;49.02;48.9;47.37;45.42;48.96;51.12;52.74;54.44;56.32;56.52;58.71;58.82;58.69;58.75;58.75;61.34;61.34;63.29;63.29;65.33;67.82;67.82;70.45;70.45;47.5;25.93;25.55;37.03;26.09;26.46;28.06;57.0;31.12;31.31;31.76;31.76;31.76;33.67;33.67;33.67;25.35;23.96;23.21;22.11;21.06;21.58;25.09;28.76;25.27;25.27;25.9;25.9;30.11;30.11;27.11;25.03;23.34;20.6;26.1;26.34;27.39;32.53;30.03;31.32;31.61;31.61;31.61;32.87;32.87;32.87;28.52;28.75;28.6;29.18;30.25;30.76;30.68;32.44;34.22;34.5;36.3;36.3;36.92;36.81;36.81;36.81;38.92;38.92;38.92;30.63;30.24;27.79;26.97;32.57;34.49;36.89;33.38;36.75;36.29;39.08;39.08;24.41;22.88;22.67;21.74;22.67;24.36;29.29;27.45;27.21;27.21;29.24;25.56;25.5;24.84;24.74;28.02;28.84;29.58;30.72;30.45;31.61;31.38;33.35;32.53;33.34;30.67;30.6;33.62;33.62;35.5;36.55;37.66;40.02;39.03;40.01;22.59;22.39;20.44;20.24;40.7;40.71;26.11;27.1;26.87;48.84;48.85;48.85;48.85;31.33;31.33;31.33;24.46;24.4;23.6;23.0;24.68;26.27;23.31;26.82;29.35;29.29;29.62;31.53;31.53;27.98;27.98;27.98;32.18;32.18;32.18;24.65;23.6;23.95;22.57;24.81;29.58;28.32;29.77;29.77;29.77;27.03;29.08;30.38;31.4;30.68;32.57;32.36;33.9;32.39;33.38;35.24;33.78;35.49;34.74;32.43;34.89;36.81;36.81;38.84;38.87;42.29;40.54;42.58;41.69;27.81;28.69;30.27;31.59;29.08;29.47;28.88;33.37;34.42;34.9;35.36;35.36;35.36;34.65;34.65;34.65;23.4;23.5;24.31;23.66;24.41;26.06;26.2;27.28;26.59;28.26;27.94;28.08;28.2;29.29;29.29;31.45;32.74;31.91;33.91;33.53;42.59;39.65;39.92;40.4;39.62;39.77;40.76;39.77;41.19;40.18;40.29;40.61;51.11;47.58;47.55;47.55;48.92;47.72;49.42;48.22;48.74;35.7;36.1;32.3;30.76;39.44;42.93;44.56;43.01;42.84;43.32;47.32;47.32;39.55;33.45;32.17;32.43;36.26;32.89;34.11;31.39;33.88;31.09;35.62;35.7;47.47;40.14;43.51;43.51;40.93;37.67;40.65;37.31;42.84;30.91;32.22;31.54;30.97;32.08;27.59;32.04;37.09;38.67;38.5;33.1;33.1;33.1;38.45;38.45;38.45;33.61;45.86;32.03;55.04;32.34;31.01;40.33;55.04;38.81;38.81;37.21;38.55;37.67;38.54;37.75;36.55;34.76;34.67;32.41;31.52;32.24;30.44;46.26;45.2;43.86;43.86;41.72;41.72;41.61;41.61;38.89;38.69;38.69;36.52;36.52;66.73;68.42;69.41;71.58;67.74;69.74;71.49;69.88;72.11;71.55;69.0;72.42;69.57;71.27;80.08;82.1;81.29;81.29;85.79;86.53;82.8;86.9;83.48;85.53;65.93;65.6;69.74;69.28;63.75;63.79;65.56;63.58;65.21;63.32;64.39;79.12;78.72;76.5;76.5;78.67;76.29;78.25;75.98;77.27;19.47;19.49;19.15;18.5;19.56;19.48;16.38;16.92;16.74;17.28;17.2;23.36;23.39;23.47;23.47;19.66;20.31;20.09;20.74;20.64;19.43;20.73;22.08;22.11;20.99;22.78;23.57;23.82;25.02;24.93;23.4;25.87;23.56;24.85;23.31;24.88;25.19;25.19;28.28;30.03;28.08;31.05;28.28;29.82;31.09;31.73;31.26;31.86;32.41;31.99;30.95;37.31;38.08;38.9;38.39;38.39;38.39;37.13;37.13;37.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;8;9;7;8;13;8;15;12;8;5;12;8;5;9;9;12;7;10;12;8;8;8;9;9;7;15;8;9;6;15;8;12;13;9;13;8;7;12;15;12;12;15;8 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 8;8;7;8;6;7;12;7;14;11;7;4;11;7;4;8;8;11;6;9;11;7;7;7;8;8;6;14;7;8;5;14;7;11;12;8;12;7;6;11;14;11;11;14;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YAN_D:ASP.11-.;4YAN_D:LEU.12-.;4YAN_D:THR.19-.;4YAN_D:ILE.20-.;4YAN_D:SER.21-.;4YAN_D:PRO.22-.;4YAN_D:TYR.23-.;4YAN_D:VAL.24-.;4YAN_D:TRP.25-.;4YAN_D:ARG.26-.;4YAN_D:THR.27-.;4YAN_D:GLY.44-.;4YAN_D:PHE.45-.;4YAN_D:THR.46-.;4YAN_D:GLY.47-.;4YAN_D:ILE.48-.;4YAN_D:LEU.49-.;4YAN_D:ARG.51-.;4YAN_D:SER.56-.;4YAN_D:GLU.57-.;4YAN_D:ARG.58-.;4YAN_D:VAL.59-.;4YAN_D:PRO.60-.;4YAN_D:VAL.61-.;4YAN_D:LEU.70-.;4YAN_D:ASP.71-.;4YAN_D:SER.72-.;4YAN_D:TRP.73-.;4YAN_D:VAL.74-.;4YAN_D:ILE.75-.;4YAN_D:ALA.76-.;4YAN_D:TRP.107-.;4YAN_D:VAL.111-.;4YAN_D:PHE.115-.;4YAN_D:TYR.122-.;4YAN_D:ASP.130-.;4YAN_D:TYR.133-.;4YAN_D:VAL.134-.;4YAN_D:SER.137-.;4YAN_D:ARG.138-.;4YAN_D:TRP.141-.;4YAN_D:PHE.142-.;4YAN_D:PHE.186-.;4YAN_D:TRP.197-.;4YAN_D:VAL.201-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 35.0 20.0 0.0 False 148.84;147.23;148.22;148.17;148.41;143.53;140.1;143.7;140.65;142.89;135.69;134.83;133.84;135.29;136.45;135.21;135.47;135.7;135.71;135.69;178.61;178.61;176.67;172.24;172.24;168.12;168.12;171.46;162.83;162.35;162.35;163.74;162.25;162.57;162.57 148.83999633789062;147.22999572753906;148.22000122070312;148.17001342773438;148.4099884033203;143.52999877929688;140.10000610351562;143.6999969482422;140.65000915527344;142.88999938964844;135.69000244140625;134.8300018310547;133.83999633789062;135.2899932861328;136.4499969482422;135.20999145507812;135.47000122070312;135.6999969482422;135.70999145507812;135.69000244140625;178.61000061035156;178.61000061035156;176.67001342773438;172.239990234375;172.239990234375;168.12001037597656;168.12001037597656;171.45999145507812;162.8300018310547;162.35000610351562;162.35000610351562;163.739990234375;162.25;162.57000732421875;162.57000732421875 34.5;32.56999969482422;30.61500072479248;30.42000102996826;29.45499897003174;35.73500061035156;36.84000015258789;37.45500183105469;48.900001525878906;36.84000015258789;40.93000030517578;41.84499931335449;40.93000030517578;37.385000228881836;36.68000030517578;45.77000045776367;47.43499946594238;47.9950008392334;52.7400016784668;46.025001525878906;34.5;33.5;32.48500061035156;39.78500175476074;33.66999816894531;37.45000076293945;34.4900016784668;36.42000198364258;41.06999969482422;38.689998626708984;36.44000244140625;36.21500015258789;47.94000244140625;46.28000259399414;43.0099983215332 False 35.0 20.0 0.0 0.5963327884674072 2.4347801208496094 2.59 0.27 0.22 2.21 1.3 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.81 5.47 16488.0 1.2155184503372878 38.08266744649509 33.63999938964844 2.593 2.593 4YAN True 0.05 False False 4YAN_GSH_H 4yan 2015-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.593 4yan__2__1.D__1.H 4yan 2 artifact 30 12 1.D D 1 281 Pfam__PF13417,UniProt__G2IN93 1.D D 1 281 Pfam__PF13417,UniProt__G2IN93 1.H D 2 4yan__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -42.9667;13.01185;41.530249999999995 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 30 12 1.D_45_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_71_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_138_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_133_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_23_type:hydrophobic_contacts;1.D_58_type:hydrophobic_contacts;1.D_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_26_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.D D 1 281 Pfam__PF13417,UniProt__G2IN93 1.D D 1 281 Pfam__PF13417,UniProt__G2IN93 1.L D 3 1.D_71_67;1.D_138_134;1.D_72_68;1.D_45_41;1.D_133_129;1.D_58_54;1.D_23_19;1.D_59_55;1.D_26_22 1.D_12_8;1.D_20_16;1.D_21_17;1.D_22_18;1.D_23_19;1.D_24_20;1.D_26_22;1.D_27_23;1.D_45_41;1.D_46_42;1.D_48_44;1.D_57_53;1.D_58_54;1.D_59_55;1.D_60_56;1.D_70_66;1.D_71_67;1.D_72_68;1.D_73_69;1.D_74_70;1.D_75_71;1.D_107_103;1.D_122_118;1.D_133_129;1.D_134_130;1.D_137_133;1.D_138_134;1.D_141_137;1.D_142_138;1.D_197_193 15.0 2.86 12.0 1.61 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['43.21', '53.94', '44.12', '64.24', '52.59'] ['16.51', '18.22', '7.32', '14.47', '34.68'] ['9.28', '22.52', '27.58', '34.21', '0.76'] ['2.38', '0.00', '0.00', '0.00', '4.02'] ['-106.12', '133.78', '-108.09', '131.00', '60.93'] ['CA1,N1', 'CD1,N2', 'CB2,CA2', 'C2,N3'] ['21', '1901', '34', '1637'] ['1.47', '1.34', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.02', '0.01', '0.03', '0.00'] ['-2.73', '6.10', '-4.97', '5.00'] ['1.41', '1.47', '1.47', '1.44'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['29', '471', '34'] ['113.84', '115.83', '114.19'] ['2.33', '1.73', '1.12'] ['2.07', '0.10', '1.21'] ['-2.65', '2.46', '-3.83'] ['107.67', '120.10', '109.88'] Fail GSH -1533951 160 2JAC__B__GSH 0.962 0.104 19.79 1.0 20.0 1.0 A 1000.0 B 2.0 . True 0.112;0.122;0.134;0.097;0.085;0.134;0.132;0.064;0.052;0.144;0.147;0.091;0.204;0.103;0.16;0.173;0.148;0.167;0.112;0.123;0.109;0.127;0.09;0.125;0.101 -0.173;-0.547;0.345;-0.192;-0.581;0.345;0.169;-0.968;-1.191;0.312;0.058;-0.773;0.836;-0.305;0.732;0.96;0.302;0.797;-0.056;0.13;-0.317;-0.084;-0.647;-0.071;-0.625 0.967;0.941;0.948;0.972;0.982;0.934;0.937;0.98;0.992;0.944;0.946;0.96;0.869;0.968;0.961;0.95;0.973;0.972;0.97;0.975;0.963;0.936;0.954;0.97;0.952 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.13;15.12;14.52;16.29;16.82;22.14;16.66;15.94;16.31;16.15;14.95;14.02;17.57;17.1;19.48;19.37;20.31;19.5;18.74;19.86;20.73;22.61;22.25;23.55;22.76;24.12;24.85;18.67;17.94;18.48;16.19;18.97;20.75;18.18;19.28;19.02;18.93;20.15;21.77;20.37;19.6;19.5;18.74;18.22;21.02;23.64;24.24;24.63;29.14;28.49;27.88;33.89;19.27;19.14;19.86;20.77;19.89;21.15;20.18;20.59;20.27;20.12;19.66;18.67;19.37;19.35;18.66;19.69;16.28;17.82;18.52;19.99;16.92;18.63;17.89;14.89;15.44;16.93;18.36;18.73;17.53;17.97;20.94;20.77;20.19;20.8;21.53;21.19;20.44;20.95;20.05;21.23;23.01;17.38;22.45;23.78;21.97;22.67;27.67;32.08;37.35;40.38;42.45;43.97;44.59;21.13;19.45;17.85;16.66;20.16;19.33;21.17;16.9;16.44;16.02;17.31;17.5;17.14;18.97;16.9;15.19;17.28;13.65;16.46;16.6;16.24;16.63;17.85;18.61;18.08;18.36;20.04;22.45;15.34;18.6;16.43;16.91;14.29;17.31;17.08;18.22;18.03;18.94;19.38;19.7;18.51;18.53;17.32;17.99;17.23;16.45;17.61;18.01;17.88;18.25;21.23;19.47;21.65;19.77;21.42;21.03;20.47;21.53;26.21;28.16;27.64;22.24;23.29;22.68;20.44;24.98;28.03;29.57;32.31;21.1;19.78;19.54;18.74;19.25;20.38;19.33;20.05;20.53;21.73;20.59;22.89;22.35;23.89;27.44;26.61;24.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;13;7;8;13;7;6;6;9;10;10;12;8;8;8;9;9;5;5;9;9;9;9;10 6;9;12;6;7;12;6;5;5;8;9;9;11;7;7;7;8;8;4;4;8;8;8;8;9 6;9;12;6;7;12;6;5;5;8;9;9;11;7;7;7;8;8;4;4;8;8;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2JAC_A:SER.23-.;2JAC_A:LYS.24-.;2JAC_A:TYR.26-.;2JAC_A:CYS.27-.;2JAC_A:PRO.28-.;2JAC_A:TYR.29-.;2JAC_A:SER.30-.;2JAC_A:ALA.32-.;2JAC_A:ALA.33-.;2JAC_A:LEU.53-.;2JAC_A:GLN.63-.;2JAC_A:GLN.72-.;2JAC_A:ARG.73-.;2JAC_A:THR.74-.;2JAC_A:VAL.75-.;2JAC_A:PRO.76-.;2JAC_A:ASN.77-.;2JAC_A:ILE.78-.;2JAC_A:GLY.86-.;2JAC_A:GLY.87-.;2JAC_A:ASN.88-.;2JAC_A:ASP.89-.;2JAC_A:ASP.90-.;2JAC_A:LEU.91-.;2JAC_A:GLN.92-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 20.43;20.88;19.14;19.7;17.88;21.64;19.21;19.2;18.48;18.53;19.54;18.96;15.97;18.55;24.01;18.12;19.91;21.86;22.68;21.19 20.43000030517578;20.8799991607666;19.14000129699707;19.700000762939453;17.8799991607666;21.64000129699707;19.21000099182129;19.200000762939453;18.479999542236328;18.530000686645508;19.540000915527344;18.959999084472656;15.969999313354492;18.549999237060547;24.010000228881836;18.1200008392334;19.90999984741211;21.85999870300293;22.68000030517578;21.190000534057617 20.469999313354492;19.600000381469727;19.570000648498535;19.735000610351562;19.5;19.24000072479248;19.300000190734863;19.389999389648438;19.90999984741211;19.27500057220459;19.464999198913574;19.725000381469727;19.464999198913574;19.34999942779541;19.27500057220459;20.03499984741211;20.190000534057617;20.15999984741211;19.464999198913574;19.510000228881836 False 20.0 20.0 0.0 0.1076958179473877 0.1133608818054199 2.02 0.24 0.21 10.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.9 2.78 940.0 1.9310991695145208 27.049691591871547 23.88499927520752 2.02 2.02 3.100 2JAC True 0.03 False True 2JAC_GSH_B 2jac 2006-11-27 monomeric X-RAY DIFFRACTION ELECTRON TRANSPORT 4.75 2.02 2jac__1__1.A__1.B 2jac 1 artifact 16 13 1.A A 1 110 CATH__3.40.30.10,SCOP2__8075873,SCOP2__8075874,Pfam__PF00462,UniProt__P25373 1.A A 1 110 CATH__3.40.30.10,SCOP2__8075873,SCOP2__8075874,Pfam__PF00462,UniProt__P25373 1.B A 2 2jac__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 11.20695;31.04085;21.503149999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 16 13 1.A_73_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_29_type:hydrophobic_contacts;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_24_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_24_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 110 CATH__3.40.30.10,SCOP2__8075873,SCOP2__8075874,Pfam__PF00462,UniProt__P25373 1.A A 1 110 CATH__3.40.30.10,SCOP2__8075873,SCOP2__8075874,Pfam__PF00462,UniProt__P25373 1.C A 3 1.A_73_72;1.A_29_28;1.A_87_86;1.A_88_87;1.A_89_88;1.A_75_74;1.A_24_23;1.A_63_62 1.A_24_23;1.A_26_25;1.A_27_26;1.A_28_27;1.A_29_28;1.A_63_62;1.A_72_71;1.A_73_72;1.A_74_73;1.A_75_74;1.A_76_75;1.A_86_85;1.A_87_86;1.A_88_87;1.A_89_88;1.A_90_89 15.0 0.6 12.0 0.81 15.0 ['CA3,N3,C2'] ['302'] ['122.34'] ['1.44'] ['0.02'] ['-2.02'] ['119.44'] ['HSG', 'CB2'] ['1.11', '2.31'] ['0.81', '0.44'] ['0', '12'] Pass GSH -1539937 232 6J3F__C__GSH 0.962 0.142 49.41 1.0 20.0 1.0 A 301.0 C 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;8;8;10;13;8;9;9;6;7;8;7;12;13;13;8;9;8;8;7;9;7;6;6;9;9;7;9;8;12;12;8;12;13;8;15;15;4;4;4 12;8;8;14;6;7;8;7;14;9;7;7;9;12;7;8;8;5;6;7;6;11;12;12;7;8;7;7;6;8;6;5;5;8;8;6;8;7;11;11;7;11;12;7;14;14;4;4;4 12;8;8;14;6;7;8;7;14;9;7;7;9;12;7;8;8;5;6;7;6;11;12;12;7;8;7;7;6;8;6;5;5;8;8;6;8;7;11;11;7;11;12;7;14;14;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 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6J3F_A:TYR.8-.;6J3F_A:ASP.9-.;6J3F_A:ILE.10-.;6J3F_A:TRP.20-.;6J3F_A:SER.21-.;6J3F_A:PRO.22-.;6J3F_A:ASN.23-.;6J3F_A:THR.24-.;6J3F_A:TRP.25-.;6J3F_A:LYS.26-.;6J3F_A:THR.27-.;6J3F_A:VAL.43-.;6J3F_A:GLU.44-.;6J3F_A:TYR.45-.;6J3F_A:PRO.46-.;6J3F_A:ASP.47-.;6J3F_A:ILE.48-.;6J3F_A:ALA.49-.;6J3F_A:CYS.52-.;6J3F_A:THR.60-.;6J3F_A:SER.61-.;6J3F_A:ARG.63-.;6J3F_A:TYR.68-.;6J3F_A:TYR.69-.;6J3F_A:THR.70-.;6J3F_A:LEU.71-.;6J3F_A:PRO.72-.;6J3F_A:VAL.73-.;6J3F_A:SER.84-.;6J3F_A:ASP.85-.;6J3F_A:SER.86-.;6J3F_A:ALA.87-.;6J3F_A:ALA.88-.;6J3F_A:ILE.89-.;6J3F_A:ASN.116-.;6J3F_A:SER.120-.;6J3F_A:LEU.132-.;6J3F_A:THR.135-.;6J3F_A:PHE.146-.;6J3F_A:PHE.147-.;6J3F_A:THR.150-.;6J3F_A:ARG.151-.;6J3F_A:TYR.206-.;6J3F_A:THR.210-.;6J3F_A:TRP.214-.;6J3F_A:TRP.217-.;6J3F_D:EDO..-.;6J3F_G:EDO..-.;6J3F_H:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 43.31;46.31;46.66;46.18;44.45;44.21;48.82;45.15;46.84;40.12;52.69;51.46;55.01;55.3;52.68;49.83;52.12;57.37;52.9;56.77 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6j3f 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 6j3f__1__1.A__1.C_1.D_1.E_1.G_1.H 6j3f 1 artifact 57 18 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.C;1.D;1.E;1.G;1.H A;A;A;A;A 2;3;3;3;3 6j3f__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -16.1774;7.57015;-30.609049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 26 11 1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_23_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_23_type:hydrophobic_contacts;1.A_26_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_151_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.A A 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.D;1.G;1.T;1.H A;A;A;A 3;3;4;3 1.A_71_68;1.A_26_23;1.A_23_20;1.A_151_148;1.A_85_82;1.A_68_65;1.A_86_83 1.A_10_7;1.A_20_17;1.A_21_18;1.A_22_19;1.A_23_20;1.A_24_21;1.A_26_23;1.A_27_24;1.A_45_42;1.A_48_45;1.A_60_57;1.A_68_65;1.A_69_66;1.A_70_67;1.A_71_68;1.A_72_69;1.A_84_81;1.A_85_82;1.A_86_83;1.A_87_84;1.A_116_113;1.A_146_143;1.A_147_144;1.A_150_147;1.A_151_148;1.A_206_203 15.0 0.71 18.0 0.88 23.0 Fail GSH -1539944 239 6J3F__N__GSH 0.953 0.148 48.59 1.0 20.0 1.0 B 301.0 N 2.0 . True 0.156;0.141;0.158;0.143;0.148;0.157;0.157;0.132;0.166;0.169;0.116;0.168;0.142;0.142;0.13;0.147;0.14;0.159;0.099;0.157;0.096;0.214;0.24;0.199;0.143;0.132;0.123;0.133;0.102;0.106;0.161;0.162;0.144;0.152;0.177;0.176;0.17;0.161;0.14;0.132;0.131;0.126;0.124;0.112;0.152;0.114;0.114 0.056;-0.306;-0.132;-0.101;-0.039;0.141;-0.044;-0.325;0.33;-0.366;-0.584;0.136;-0.58;-0.19;-0.281;-0.221;-0.433;0.167;-0.659;0.081;-0.846;0.406;1.533;0.812;-0.146;-0.586;-0.391;-0.451;-0.753;-0.799;0.163;0.216;-0.076;-0.232;0.25;0.396;0.169;-0.113;-0.195;-0.439;-0.456;-0.422;-0.788;-0.717;0.067;-0.644;nan 0.963;0.966;0.959;0.973;0.976;0.975;0.969;0.987;0.967;0.98;0.983;0.945;0.95;0.959;0.971;0.951;0.971;0.973;0.986;0.968;0.948;0.848;0.899;0.95;0.947;0.959;0.972;0.979;0.964;0.965;0.976;0.976;0.962;0.984;0.941;0.973;0.975;0.97;0.93;0.98;0.966;0.97;0.947;0.974;0.966;0.98;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 46.71;44.42;50.64;49.33;46.56;50.78;48.93;50.85;48.64;55.27;51.66;56.58;50.19;46.96;49.98;48.59;50.2;55.33;46.77;47.82;49.96;42.06;46.7;47.63;41.83;41.44;40.65;42.53;44.04;40.45;42.71;46.74;45.24;48.65;49.32;46.5;45.3;44.4;46.69;43.1;43.98;43.48;44.75;44.1;43.33;45.06;40.98;42.88;42.26;44.42;44.22;40.8;41.22;39.57;40.85;38.74;40.83;42.46;42.79;45.76;42.81;40.91;40.01;39.4;44.58;44.52;46.54;45.24;41.37;48.53;40.03;40.95;42.29;45.51;38.62;44.01;43.99;45.59;47.05;47.66;46.72;48.78;42.67;45.92;41.27;40.88;43.8;44.43;42.54;43.06;39.75;36.64;42.62;43.04;45.73;43.91;40.52;45.22;46.69;39.96;50.9;47.97;52.79;48.41;50.93;49.53;48.35;48.66;46.37;52.92;53.8;44.51;48.19;57.9;54.65;58.14;49.26;49.61;57.22;56.81;49.86;47.37;50.3;46.0;47.22;43.43;45.87;51.93;54.07;48.88;53.48;58.46;50.27;52.78;47.48;53.72;52.76;55.83;56.83;52.35;52.43;57.67;53.86;51.93;53.16;53.46;54.18;46.04;51.29;47.49;52.58;56.97;57.95;57.62;57.15;47.7;55.78;55.96;59.14;59.01;59.7;56.57;60.96;61.06;67.15;73.37;55.04;52.42;52.54;67.99;71.76;77.29;74.69;73.05;77.13;84.48;89.84;92.41;87.27;87.83;87.91;87.69;86.93;91.13;93.99;85.81;62.34;65.79;58.36;61.76;70.54;76.13;72.63;80.86;72.32;78.5;73.5;69.14;50.36;53.06;53.06;55.01;52.38;58.7;54.51;58.82;61.48;59.09;65.7;68.8;52.15;52.04;55.28;49.09;53.61;50.3;49.5;51.65;47.86;53.25;53.05;43.57;47.57;46.32;41.35;50.81;44.01;42.46;44.08;40.34;42.98;44.77;43.37;43.63;45.68;46.23;44.43;42.87;36.91;45.41;46.49;46.76;49.02;42.04;48.59;46.77;43.29;44.85;46.13;39.32;46.29;43.65;49.71;43.22;45.89;43.85;44.64;47.32;44.5;44.88;43.94;44.66;40.94;35.17;43.12;44.26;44.48;46.81;36.28;47.22;45.22;49.06;51.14;43.58;39.78;39.59;38.98;43.96;40.02;42.76;40.49;39.04;47.22;56.84;45.94;40.79;44.46;44.42;43.98;32.3;59.98;47.13;47.06;44.77;45.04;47.57;41.67;41.78;39.2;42.46;42.09;41.67;40.04;45.07;39.83;41.29;40.67;48.43;48.1;44.2;47.19;47.65;35.74;45.81;44.35;45.83;48.18;46.95;48.04;47.09;48.1;49.71;43.49;50.47;46.52;47.76;48.02;45.25;48.94;50.8;49.26;47.74;46.05;49.96;45.99;46.88;46.25;51.0;54.82;44.83;45.18;41.44;46.01;50.43;49.07;47.75;47.11;50.72;45.67;44.49;51.2;49.44;47.12;38.81;44.62;44.81;43.13;41.8;42.17;41.1;46.31;39.57;40.69;42.66;42.73;40.36;40.73;44.25;41.83;40.52;40.19;34.4;42.25;39.27;40.82;41.18;38.26;40.13;45.09;47.98;43.28;46.07;45.38;43.9;38.61;41.56;42.21;42.31;43.83;40.59;40.53;41.3;40.64;50.57;45.32;50.42;56.58 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;8;8;10;13;8;9;9;6;7;8;7;12;13;13;8;9;8;8;7;9;7;6;6;9;9;7;8;9;8;12;12;8;12;13;15;15;4 12;8;8;14;6;7;8;7;14;9;7;7;9;12;7;8;8;5;6;7;6;11;12;12;7;8;7;7;6;8;6;5;5;8;8;6;7;8;7;11;11;7;11;12;14;14;4 12;8;8;14;6;7;8;7;14;9;7;7;9;12;7;8;8;5;6;7;6;11;12;12;7;8;7;7;6;8;6;5;5;8;8;6;7;8;7;11;11;7;11;12;14;14;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6J3F_B:TYR.8-.;6J3F_B:ASP.9-.;6J3F_B:ILE.10-.;6J3F_B:TRP.20-.;6J3F_B:SER.21-.;6J3F_B:PRO.22-.;6J3F_B:ASN.23-.;6J3F_B:THR.24-.;6J3F_B:TRP.25-.;6J3F_B:LYS.26-.;6J3F_B:THR.27-.;6J3F_B:VAL.43-.;6J3F_B:GLU.44-.;6J3F_B:TYR.45-.;6J3F_B:PRO.46-.;6J3F_B:ASP.47-.;6J3F_B:ILE.48-.;6J3F_B:ALA.49-.;6J3F_B:CYS.52-.;6J3F_B:THR.60-.;6J3F_B:SER.61-.;6J3F_B:ARG.63-.;6J3F_B:TYR.68-.;6J3F_B:TYR.69-.;6J3F_B:THR.70-.;6J3F_B:LEU.71-.;6J3F_B:PRO.72-.;6J3F_B:VAL.73-.;6J3F_B:SER.84-.;6J3F_B:ASP.85-.;6J3F_B:SER.86-.;6J3F_B:ALA.87-.;6J3F_B:ALA.88-.;6J3F_B:ILE.89-.;6J3F_B:ASN.116-.;6J3F_B:SER.120-.;6J3F_B:VAL.124-.;6J3F_B:LEU.132-.;6J3F_B:THR.135-.;6J3F_B:PHE.146-.;6J3F_B:PHE.147-.;6J3F_B:THR.150-.;6J3F_B:ARG.151-.;6J3F_B:TYR.206-.;6J3F_B:TRP.214-.;6J3F_B:TRP.217-.;6J3F_O:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 46.3;47.73;47.18;47.0;45.38;41.45;44.3;47.59;47.72;45.21;45.09;53.3;54.21;46.31;50.18;52.56;52.94;53.66;53.39;50.39 46.29999923706055;47.72999954223633;47.18000030517578;47.0;45.380001068115234;41.45000076293945;44.29999923706055;47.59000015258789;47.720001220703125;45.209999084472656;45.09000015258789;53.29999923706055;54.209999084472656;46.30999755859375;50.18000030517578;52.560001373291016;52.94000244140625;53.65999984741211;53.38999938964844;50.38999938964844 46.03499984741211;46.290000915527344;44.98500061035156;44.29999923706055;44.71500015258789;46.30499839782715;47.14999961853027;47.20000076293945;49.09000015258789;47.20000076293945;47.20000076293945;49.26000213623047;49.5;46.04999923706055;44.915000915527344;49.709999084472656;50.38999938964844;50.29999923706055;50.375;50.07000160217285 False 20.0 20.0 0.0 0.3239858150482178 2.8442258834838867 2.5 0.2478 0.1901 6.69 0.4 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.85 0.59 4244.0 1.4236260184760767 53.91666589875361 52.2450008392334 2.5 2.5 ? 6J3F True 0.0577 False False 6J3F_GSH_N 6j3f 2019-01-04 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 6j3f__1__1.B__1.N_1.O 6j3f 1 artifact 38 18 1.B B 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.B B 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.N;1.O B;B 2;3 6j3f__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 -38.01520000000001;37.40390000000001;-22.70875 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 15 1.B_68_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_23_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_23_type:hydrophobic_contacts;1.B_151_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_151_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_70_type:hydrophobic_contacts;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_26_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.B_26_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_26_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.B B 1 256 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13409,UniProt__M2R618 1.O;1.U B;B 3;4 1.B_23_20;1.B_26_23;1.B_71_68;1.B_68_65;1.B_85_82;1.B_70_67;1.B_87_84;1.B_151_148;1.B_86_83 1.B_10_7;1.B_20_17;1.B_21_18;1.B_22_19;1.B_23_20;1.B_24_21;1.B_26_23;1.B_27_24;1.B_45_42;1.B_48_45;1.B_60_57;1.B_68_65;1.B_69_66;1.B_70_67;1.B_71_68;1.B_72_69;1.B_84_81;1.B_85_82;1.B_86_83;1.B_87_84;1.B_116_113;1.B_146_143;1.B_147_144;1.B_150_147;1.B_151_148;1.B_206_203 15.0 0.74 18.0 0.93 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['1178', '1624', '285'] ['22.75', '23.71', '115.57'] ['8.03', '6.73', '48.74'] ['0.24', '0.50', '1.81'] ['1.70', '0.99', '3.51'] ['-151.23', '29.31', '149.80'] ['HA31'] ['1.94'] ['0.50'] ['22'] Fail GSH -1544118 325 4KH7__C__GSH 0.957 0.074 17.09 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.069;0.078;0.072;0.059;0.056;0.051;0.091;0.088;0.109;0.09;0.117;0.08;0.043;0.058;0.065;0.158;0.066;0.045;0.055;0.064;0.177;0.055;0.043;0.066;0.051;0.056;0.074;0.087;0.065;0.056;0.078;0.114;0.125;0.125;0.129;0.097;0.099;0.108;0.066;0.067;0.169;0.097;0.107;0.184;0.087;0.077;0.051;0.088;0.136;0.087;0.086;0.098;0.065 -0.314;-0.074;-0.604;-0.64;-0.697;-0.743;0.174;-0.084;0.691;-0.506;-0.054;-0.18;-0.963;-0.497;-0.349;0.633;-0.486;-0.772;-0.931;-0.544;1.261;-0.788;-0.946;-0.506;-0.645;-0.991;-0.36;0.018;-0.72;-0.991;0.0;-0.06;0.743;0.625;1.145;0.272;0.39;0.299;-0.442;-0.436;1.074;0.244;0.372;1.334;0.018;-0.137;-0.793;-0.539;0.681;0.314;-0.123;-0.123;-0.445 0.967;0.963;0.93;0.956;0.962;0.985;0.985;0.974;0.977;0.938;0.964;0.976;0.974;0.961;0.963;0.944;0.95;0.977;0.962;0.956;0.919;0.955;0.985;0.981;0.972;0.982;0.978;0.982;0.961;0.979;0.985;0.981;0.986;0.983;0.982;0.985;0.98;0.968;0.985;0.947;0.931;0.927;0.897;0.687;0.972;0.975;0.97;0.987;0.973;0.987;0.974;0.956;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.19;14.96;17.94;15.0;14.91;18.23;20.19;15.07;19.63;16.53;15.8;17.06;20.57;18.17;18.23;17.95;17.9;17.9;24.22;23.55;18.97;20.47;24.69;21.8;17.38;13.2;17.33;33.21;20.86;15.84;15.84;17.27;11.76;17.16;16.57;13.45;16.35;19.29;20.41;22.74;22.02;22.34;20.73;14.11;16.14;16.14;19.62;19.62;23.15;23.15;24.49;26.43;26.43;26.81;26.81;17.1;17.36;13.99;18.14;19.65;19.09;20.67;21.19;20.52;20.84;23.59;23.59;25.43;25.43;15.75;20.23;17.73;23.05;21.59;19.54;19.08;24.84;18.9;24.27;25.9;25.9;29.81;29.81;17.86;15.93;13.19;15.48;15.3;14.64;21.43;19.11;18.36;18.36;17.57;13.79;15.85;10.79;13.59;18.78;15.93;19.46;16.55;19.02;22.54;19.12;23.36;23.36;23.36;13.35;15.58;9.7;13.01;12.96;15.04;14.69;12.82;16.02;18.7;15.55;15.55;15.38;15.38;14.73;15.59;12.8;12.18;16.94;14.46;14.93;17.67;18.71;20.33;17.35;17.35;17.35;17.92;17.92;17.92;14.8;14.06;14.57;14.86;14.36;14.03;14.67;17.87;16.96;17.76;16.87;17.24;17.24;16.84;16.84;17.61;17.61;21.44;21.44;20.35;20.35;20.35;12.9;14.35;14.43;12.98;12.99;11.91;10.52;12.02;13.18;15.48;17.22;15.58;15.58;14.29;14.29;12.62;12.62;14.43;14.43;15.82;15.82;15.82;12.64;13.61;12.86;14.37;14.72;15.62;12.41;15.16;16.34;17.66;18.75;18.75;18.75;14.89;14.89;14.89;19.21;20.92;17.63;18.79;20.47;23.05;25.1;24.56;24.56;24.56;19.03;20.41;21.9;18.24;22.84;24.49;24.49;21.02;27.83;20.43;20.06;25.22;33.39;33.39;20.5;21.79;23.45;20.37;25.62;35.29;47.48;45.0;54.52;24.6;26.15;30.74;30.74;42.35;42.35;56.98;56.98;54.0;54.0;65.43;65.43;65.43;17.6;16.57;21.35;19.24;19.29;17.03;17.31;23.47;17.8;26.06;23.01;21.13;19.88;23.15;23.15;20.78;28.16;21.37;31.27;27.61;18.94;17.34;20.09;18.18;22.73;20.81;20.81;19.37;17.54;20.46;21.08;17.77;20.54;18.62;23.24;21.04;21.32;24.65;24.65;24.65;22.35;22.35;22.35;18.81;18.33;19.19;18.42;15.74;22.6;18.58;21.75;22.57;22.0;18.89;18.89;26.1;26.1;20.09;21.97;24.27;33.61;28.09;34.78;52.0;52.43;56.93;24.1;26.36;33.71;33.71;41.74;41.74;68.32;68.32;21.71;15.99;19.53;17.36;19.49;17.71;17.94;16.59;15.98;15.06;15.5;17.68;26.06;19.19;23.39;23.39;21.53;19.9;19.18;18.07;21.21;15.47;15.02;12.74;13.98;12.69;12.06;12.49;14.24;18.56;18.02;15.23;15.23;17.08;17.08;13.92;13.24;15.69;15.6;12.68;13.06;14.3;13.06;16.71;15.89;15.21;15.21;15.67;15.67;15.1;16.17;19.21;15.18;18.12;19.41;19.41;14.28;13.21;10.78;13.77;13.23;14.58;14.89;18.13;17.14;15.85;15.87;15.87;17.5;17.86;17.86;17.86;21.76;21.76;21.76;14.14;12.32;12.02;15.43;13.61;13.81;17.46;16.97;14.78;16.33;16.57;16.57;16.57;20.96;20.96;20.96;11.93;13.87;16.04;14.19;13.17;10.62;9.69;16.65;15.81;15.81;12.75;12.75;11.62;11.62;12.64;14.98;17.45;15.69;13.07;14.37;14.24;15.66;15.17;17.97;15.69;15.69;17.24;17.09;17.09;17.09;18.79;18.79;18.79;15.85;12.55;15.28;13.84;13.18;13.02;14.14;12.38;19.02;15.06;15.81;15.81;15.62;16.97;16.97;16.97;14.86;14.86;14.86;13.07;12.27;12.66;13.1;10.89;9.37;12.85;11.63;12.7;11.56;13.31;10.85;11.78;12.89;15.68;14.72;13.07;13.07;15.42;15.24;15.97;13.02;14.13;15.47;11.38;11.77;8.96;10.64;13.54;9.81;10.96;11.48;12.1;13.65;14.12;16.24;16.24;11.78;11.78;12.12;13.65;12.74;12.54;12.35;12.91;14.54;16.38;14.82;14.82;15.49;10.73;11.67;10.75;11.82;11.06;13.69;13.04;15.31;12.87;14.01;13.27;13.27;18.37;18.37;9.75;10.88;11.38;12.61;13.81;11.69;13.06;16.57;16.57;16.57;13.92;14.54;13.32;16.17;12.8;13.22;14.11;14.25;16.7;17.44;15.36;15.86;15.86;16.93;16.93;16.93;17.1;17.1;17.1;13.16;14.22;14.03;15.44;13.02;14.48;16.4;15.8;17.07;15.63;17.38;17.38;17.38;19.69;19.69;19.69;14.15;15.67;14.73;14.21;18.52;26.56;21.6;38.03;16.98;18.8;22.23;22.23;45.64;45.64;14.36;13.67;16.52;18.42;15.68;18.58;17.23;16.4;18.82;18.82;22.3;18.14;16.84;22.7;24.46;16.08;17.72;21.68;13.64;18.96;22.85;21.76;20.21;19.3;19.3;26.01;16.36;22.76;27.42;19.82;22.71;27.73;31.31;25.47;27.68;39.12;56.13;58.22;61.79;67.62;23.78;27.25;30.57;30.57;33.22;33.22;46.95;46.95;67.35;74.14;74.14;81.14;81.14;30.32;31.94;41.2;42.05;30.18;44.46;39.2;47.24;36.38;38.33;36.22;36.22;53.35;47.04;47.04;47.04;56.68;56.68;56.68;38.9;40.53;43.36;51.59;44.45;43.31;63.37;28.33;46.67;48.63;53.34;53.34;51.97;51.97;34.0;34.0;34.0;43.38;47.92;50.98;51.27;44.8;43.58;36.83;28.6;44.85;44.19;37.67;52.05;57.5;53.77;53.77;52.3;52.3;44.2;44.2;34.32;53.03;53.03;45.2;45.2;15.0;14.42;14.62;18.03;14.49;11.99;12.5;17.31;17.39;17.39;14.39;14.39;15.01;15.01;12.59;12.07;17.55;17.51;12.49;14.62;13.94;12.43;15.43;13.87;14.54;15.1;14.49;14.98;14.98;16.73;14.92;18.51;16.65;17.45;17.35;15.34;23.48;22.66;18.43;22.99;20.82;19.43;20.82;18.4;22.12;22.12;23.31;23.31;10.26;12.12;12.09;12.08;11.4;11.99;14.31;11.92;15.01;12.32;14.55;13.68;13.68;14.39;14.39;17.17;17.17;14.3;14.3;18.01;18.01;18.01;11.53;11.59;9.37;10.69;12.65;17.11;24.21;20.14;13.83;13.91;15.18;15.18;10.29;10.93;9.4;9.52;10.37;10.44;12.24;10.11;13.54;11.78;10.12;13.96;11.26;11.03;12.35;13.12;12.44;12.44;14.68;16.24;12.15;16.76;13.51;13.24;11.2;12.93;12.41;12.8;12.69;14.81;17.29;22.95;13.44;15.52;15.23;15.23;27.55;27.55;12.52;13.74;13.6;15.17;12.99;14.04;18.77;28.3;15.99;15.02;16.49;15.59;15.59;16.85;16.85;19.18;19.18;11.8;10.21;9.32;11.93;12.47;12.9;12.83;14.16;12.26;14.97;15.48;15.39;15.39;15.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 15;5;12;9;9;7;8;9;8;10;10;8;6;5;5;10;12;5;8;9;10;13;9;9;5;9;8;8;9;9;15;10;7;9;6;9;8;9;7;11;12;9;9;12;8;12;9;10;9;15;9;10;8 14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;6;10;11;8;8;11;7;11;8;9;8;14;8;9;7 14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;6;10;11;8;8;11;7;11;8;9;8;14;8;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KH7_A:TRP.27-.;4KH7_A:GLY.28-.;4KH7_A:ARG.29-.;4KH7_A:ASN.30-.;4KH7_A:ASN.31-.;4KH7_A:SER.32-.;4KH7_A:THR.33-.;4KH7_A:ASN.34-.;4KH7_A:VAL.35-.;4KH7_A:LYS.36-.;4KH7_A:LYS.37-.;4KH7_A:VAL.38-.;4KH7_A:ALA.54-.;4KH7_A:GLY.55-.;4KH7_A:GLY.56-.;4KH7_A:LYS.57-.;4KH7_A:PHE.58-.;4KH7_A:GLY.59-.;4KH7_A:VAL.60-.;4KH7_A:ASN.61-.;4KH7_A:GLN.62-.;4KH7_A:TYR.66-.;4KH7_A:ASN.70-.;4KH7_A:ASN.72-.;4KH7_A:GLY.73-.;4KH7_A:LEU.74-.;4KH7_A:VAL.75-.;4KH7_A:PRO.76-.;4KH7_A:LEU.77-.;4KH7_A:LEU.87-.;4KH7_A:TRP.88-.;4KH7_A:GLU.89-.;4KH7_A:SER.90-.;4KH7_A:ASN.91-.;4KH7_A:ALA.92-.;4KH7_A:ILE.93-.;4KH7_A:VAL.94-.;4KH7_A:ASN.125-.;4KH7_A:SER.129-.;4KH7_A:HIS.132-.;4KH7_A:ARG.133-.;4KH7_A:LEU.136-.;4KH7_A:MET.137-.;4KH7_A:ARG.141-.;4KH7_A:PRO.190-.;4KH7_A:PHE.191-.;4KH7_A:ASN.194-.;4KH7_B:LYS.119-.;4KH7_B:ASP.122-.;4KH7_B:TRP.123-.;4KH7_B:ASN.125-.;4KH7_B:GLN.126-.;4KH7_B:THR.127-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 14.6;12.28;16.45;11.83;13.34;11.45;14.65;17.28;18.13;17.24;19.75;15.36;16.43;17.58;18.61;16.57;18.07;27.44;21.85;22.94;17.52;17.52;14.73;13.74;13.74;17.58;17.58;20.69;23.7;21.09;21.09;22.33;19.88;21.68;21.68 14.600000381469727;12.279999732971191;16.44999885559082;11.829999923706055;13.34000015258789;11.449999809265137;14.65000057220459;17.280000686645508;18.130001068115234;17.240001678466797;19.75;15.360000610351562;16.43000030517578;17.579999923706055;18.610000610351562;16.56999969482422;18.06999969482422;27.440000534057617;21.849998474121094;22.940000534057617;17.520000457763672;17.520000457763672;14.729999542236328;13.739999771118164;13.739999771118164;17.579999923706055;17.579999923706055;20.690000534057617;23.700000762939453;21.09000015258789;21.09000015258789;22.329999923706055;19.8799991607666;21.68000030517578;21.68000030517578 14.820000648498535;14.800000190734863;14.890000343322754;14.820000648498535;14.890000343322754;15.579999923706055;15.8100004196167;16.559999465942383;17.520000457763672;16.795000076293945;17.85999870300293;18.240001678466797;17.85999870300293;17.760000228881836;17.85999870300293;19.8149995803833;20.40999984741211;20.40999984741211;20.40999984741211;20.864999771118164;14.690000534057617;14.300000190734863;14.6850004196167;15.550000190734863;15.630000114440918;15.489999771118164;15.59000015258789;16.56999969482422;18.06999969482422;18.35999870300293;17.349998474121094;18.25;20.959999084472656;19.6850004196167;21.09000015258789 False 35.0 20.0 0.0 0.4591681957244873 0.8857488632202148 1.5 0.1873 0.1706 2.47 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 3.36 7503.0 1.0703416758254374 23.797489183326743 20.440000534057617 1.5 1.5 1.200 4KH7 True 0.0166999999999999 False True 4KH7_GSH_C 4kh7 2013-04-30 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.5 4kh7__1__1.A_1.B__1.C 4kh7 1 artifact 32 17 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.C A 2 4kh7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 47.2894;27.247149999999998;70.90814999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 12 32 17 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_29_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_29_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_74_type:hydrophobic_contacts;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.F;1.E B;A 3;3 1.A_29_7;1.A_74_52;1.A_56_34;1.A_75_53;1.A_125_103;1.A_34_12;1.A_133_111;1.A_90_68;1.A_61_39;1.A_89_67;1.A_37_15;1.B_126_107 1.A_29_7;1.A_31_9;1.A_32_10;1.A_33_11;1.A_34_12;1.A_35_13;1.A_37_15;1.A_54_32;1.A_55_33;1.A_56_34;1.A_61_39;1.A_62_40;1.A_70_48;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_88_66;1.A_89_67;1.A_90_68;1.A_91_69;1.A_93_71;1.A_125_103;1.A_129_107;1.A_133_111;1.A_136_114;1.A_141_119;1.B_122_103;1.B_123_104;1.B_126_107;1.B_127_108 15.0 1.93 18.0 1.32 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.24', '4.95'] ['1.45', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,N2'] ['639', '7200', '29', '34'] ['113.38', '124.09', '113.84', '111.28'] ['3.41', '2.27', '2.33', '1.43'] ['0.03', '0.00', '0.74', '0.50'] ['2.87', '-2.46', '-2.08', '-2.03'] ['123.15', '118.51', '109.00', '108.39'] Pass GSH -1544119 326 4KH7__D__GSH 0.963 0.072 14.63 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.093;0.127;0.091;0.108;0.107;0.06;0.08;0.086;0.059;0.069;0.053;0.065;0.094;0.102;0.11;0.091;0.119;0.111;0.04;0.033;0.053;0.164;0.049;0.049;0.056;0.049;0.15;0.036;0.058;0.06;0.044;0.042;0.097;0.111;0.068;0.091;0.093;0.118;0.124;0.136;0.169;0.125;0.127;0.086;0.098;0.065;0.064;0.139;0.126;0.1;0.113;0.092;0.061 -0.456;0.522;0.453;0.299;0.035;-0.564;0.07;0.095;-0.829;-0.448;-0.755;-0.462;0.245;0.184;0.721;-0.489;-0.02;0.751;-1.037;-1.025;-0.603;0.734;-1.025;-0.687;-0.901;-0.831;0.788;-1.372;-0.659;-0.621;-0.793;-1.413;0.33;0.547;-0.63;0.063;0.523;0.002;0.723;0.835;2.125;1.158;1.231;-0.123;-0.123;-0.462;-0.495;0.555;0.781;-0.119;0.592;0.34;-0.602 0.981;0.979;0.981;0.968;0.962;0.984;0.969;0.971;0.966;0.978;0.972;0.99;0.987;0.975;0.987;0.989;0.977;0.983;0.992;0.988;0.969;0.957;0.969;0.975;0.971;0.974;0.936;0.986;0.979;0.984;0.987;0.991;0.975;0.992;0.978;0.986;0.982;0.979;0.988;0.991;0.987;0.978;0.983;0.974;0.956;0.993;0.983;0.923;0.895;0.881;0.99;0.979;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.07;10.02;13.28;11.77;12.77;13.84;13.45;12.46;15.03;15.68;12.02;15.32;15.32;16.6;16.6;16.14;16.14;14.95;14.95;18.04;18.04;18.04;11.23;11.74;9.44;11.68;10.47;14.74;22.63;18.9;13.48;14.09;12.56;12.56;12.19;11.04;10.3;11.14;10.6;11.2;12.27;11.07;14.78;14.16;13.02;17.81;16.85;14.89;14.63;13.25;12.72;12.72;14.72;17.74;15.62;21.37;20.22;17.86;14.15;15.67;14.73;14.21;18.52;26.56;21.6;38.03;16.98;18.8;22.23;22.23;45.64;45.64;13.46;14.56;15.1;17.25;15.37;14.14;18.83;24.02;14.5;16.15;17.47;18.45;18.45;16.97;16.97;17.4;17.4;13.3;13.04;11.24;15.34;13.8;14.52;16.51;15.96;15.65;16.56;17.42;19.81;19.81;19.81;11.37;10.16;12.59;11.94;11.34;12.77;15.17;13.55;16.22;15.02;15.33;16.57;16.03;14.54;13.65;12.2;13.61;13.61;18.21;19.46;18.4;19.88;19.24;17.44;11.45;8.7;13.3;24.73;13.74;10.44;10.44;12.64;9.24;11.18;12.96;11.39;12.39;13.11;15.95;17.1;15.83;20.19;15.17;11.09;13.67;13.67;14.87;14.87;15.74;15.74;19.14;19.0;19.0;24.23;24.23;11.01;10.51;11.16;13.87;12.92;12.88;14.45;14.91;13.21;12.62;15.51;15.51;17.89;17.89;11.55;12.03;14.36;18.4;12.91;15.24;15.97;18.81;13.86;14.44;15.49;15.49;22.57;22.57;10.26;10.62;11.29;10.77;8.96;11.18;12.31;12.75;10.75;10.75;13.41;10.54;10.15;8.42;9.76;10.96;14.04;14.3;12.65;12.18;13.16;16.85;17.16;17.16;17.16;7.98;10.71;9.7;9.94;10.25;10.96;11.37;12.16;9.58;12.86;12.31;12.31;14.6;14.6;10.15;9.92;7.87;8.1;11.77;10.65;9.82;12.18;11.91;14.13;12.78;12.78;12.78;11.79;11.79;11.79;9.86;9.95;10.24;10.67;10.18;10.32;11.09;12.76;11.25;11.83;11.95;12.22;12.22;12.39;12.39;13.31;13.31;15.31;15.31;13.5;13.5;13.5;8.54;9.92;10.25;10.27;9.28;8.54;8.3;8.79;10.06;10.25;11.9;11.13;11.13;10.25;10.25;9.95;9.95;10.55;10.55;12.07;12.07;12.07;10.05;9.44;9.87;11.45;9.68;10.86;9.96;12.06;11.33;11.62;13.04;13.04;13.04;11.95;11.95;11.95;15.09;16.63;13.11;13.84;14.65;18.1;19.96;17.58;17.58;17.58;14.8;15.72;13.37;12.86;17.76;18.87;18.87;18.73;22.37;14.55;17.75;22.47;26.84;26.84;18.73;19.25;17.86;16.28;20.41;35.85;42.81;49.44;59.84;22.48;23.1;24.5;24.5;43.01;43.01;51.37;51.37;59.32;59.32;71.8;71.8;71.8;13.7;11.72;14.87;16.36;14.26;13.39;13.3;21.97;15.41;18.74;16.6;16.44;14.07;17.12;17.12;15.96;26.36;18.49;22.49;19.92;14.34;13.59;16.0;15.26;17.21;16.31;16.31;14.69;15.09;17.03;19.17;18.24;18.65;16.59;17.63;18.1;21.88;22.37;22.37;22.37;19.9;19.9;19.9;14.34;14.49;16.13;16.15;15.34;17.93;17.47;19.46;17.21;17.38;18.41;18.41;23.35;23.35;18.55;18.33;21.52;30.61;22.02;31.66;47.79;52.48;51.97;22.27;22.0;26.43;26.43;38.0;38.0;62.36;62.36;20.27;16.28;16.91;15.92;15.45;14.95;14.41;15.25;12.5;13.77;12.75;13.39;24.32;19.53;18.54;18.54;17.29;18.31;15.0;16.52;16.07;14.14;13.2;13.42;13.8;11.89;11.45;12.9;13.19;16.96;15.84;14.27;14.27;15.83;15.83;13.49;14.25;14.32;14.21;12.38;12.49;14.31;13.54;16.19;17.11;14.86;14.86;16.25;16.25;13.52;14.78;16.25;14.17;16.23;17.74;17.74;13.14;10.54;11.42;11.99;12.07;13.79;13.86;13.81;15.77;12.65;14.48;14.48;16.55;16.63;16.63;16.63;16.58;16.58;16.58;11.07;10.13;9.83;11.41;10.98;10.78;11.98;13.29;12.16;13.17;12.93;12.93;12.93;14.37;14.37;14.37;9.2;10.75;9.45;11.32;10.26;7.66;8.32;12.9;12.31;12.31;9.19;9.19;9.98;9.98;10.34;12.63;9.88;12.41;14.33;11.13;11.68;12.03;12.41;15.16;17.2;17.2;13.35;14.02;14.02;14.02;14.44;14.44;14.44;12.67;12.19;12.5;11.39;11.72;11.07;13.72;12.53;15.21;14.63;14.06;14.06;13.28;16.46;16.46;16.46;15.04;15.04;15.04;10.78;10.41;12.67;12.46;10.85;8.93;12.25;10.08;11.43;10.99;13.4;11.83;10.48;11.44;12.94;12.49;13.02;13.02;14.7;13.72;16.08;14.2;12.58;13.73;10.38;10.28;9.34;9.58;10.76;10.2;11.08;10.22;12.21;12.46;12.33;12.91;12.91;12.24;12.24;9.92;11.38;11.24;11.09;10.08;9.55;11.91;13.66;12.09;12.09;11.46;9.84;11.02;10.42;10.9;10.47;11.08;10.85;13.92;11.8;13.23;12.56;12.56;16.71;16.71;9.4;10.49;11.17;11.51;12.95;11.29;12.59;15.54;15.54;15.54;12.41;12.01;10.47;12.03;9.61;11.93;11.96;13.18;14.9;14.41;11.53;14.32;14.32;14.36;14.36;14.36;15.82;15.82;15.82;11.42;11.11;11.62;13.59;11.83;11.38;12.02;13.71;13.34;14.2;13.66;13.66;13.66;14.42;14.42;14.42;11.2;12.93;12.41;12.8;12.69;14.81;17.29;22.95;13.44;15.52;15.23;15.23;27.55;27.55;12.52;13.74;13.6;15.17;12.99;14.04;18.77;28.3;15.99;15.02;16.49;15.59;15.59;16.85;16.85;19.18;19.18;12.14;11.96;12.22;11.93;12.35;13.89;14.57;14.35;14.82;14.82;16.66;14.57;11.02;13.81;15.07;10.85;10.34;12.27;11.88;11.38;14.31;17.48;13.23;13.02;13.02;14.73;14.25;13.66;17.18;13.45;15.07;16.12;20.21;17.01;27.32;29.62;53.44;52.86;49.45;42.2;16.14;18.09;20.41;20.41;32.79;32.79;35.54;35.54;64.13;59.34;59.34;50.64;50.64;19.7;26.74;36.5;31.83;31.65;33.81;53.67;24.58;23.64;32.09;37.98;37.98;40.58;40.58;29.5;29.5;29.5;23.06;25.94;26.96;30.64;33.72;32.57;33.73;30.88;31.26;36.37;31.73;27.67;31.13;40.46;40.46;39.08;39.08;40.47;40.47;37.06;43.64;43.64;38.08;38.08;9.83;10.42;10.61;11.57;8.91;8.07;9.13;12.51;10.69;10.69;9.69;9.69;10.96;10.96;8.16;7.52;11.58;10.14;8.25;9.74;10.77;8.98;10.1;11.66;11.92;9.8;9.03;9.91;9.91;12.92;10.78;12.12;13.99;14.3;10.87;10.13;13.12;14.53;12.29;11.66;14.42;12.09;13.05;12.15;14.74;14.74;14.5;14.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 10;9;15;9;10;8;15;5;12;9;9;7;8;9;8;10;10;8;6;5;5;10;12;5;8;9;10;13;9;9;5;9;8;8;9;9;15;10;7;9;6;9;8;9;10;7;11;12;9;12;8;12;9 9;8;14;8;9;7;14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;9;6;10;11;8;11;7;11;8 9;8;14;8;9;7;14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;9;6;10;11;8;11;7;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KH7_A:LYS.119-.;4KH7_A:ASP.122-.;4KH7_A:TRP.123-.;4KH7_A:ASN.125-.;4KH7_A:GLN.126-.;4KH7_A:THR.127-.;4KH7_B:TRP.27-.;4KH7_B:GLY.28-.;4KH7_B:ARG.29-.;4KH7_B:ASN.30-.;4KH7_B:ASN.31-.;4KH7_B:SER.32-.;4KH7_B:THR.33-.;4KH7_B:ASN.34-.;4KH7_B:VAL.35-.;4KH7_B:LYS.36-.;4KH7_B:LYS.37-.;4KH7_B:VAL.38-.;4KH7_B:ALA.54-.;4KH7_B:GLY.55-.;4KH7_B:GLY.56-.;4KH7_B:LYS.57-.;4KH7_B:PHE.58-.;4KH7_B:GLY.59-.;4KH7_B:VAL.60-.;4KH7_B:ASN.61-.;4KH7_B:GLN.62-.;4KH7_B:TYR.66-.;4KH7_B:ASN.70-.;4KH7_B:ASN.72-.;4KH7_B:GLY.73-.;4KH7_B:LEU.74-.;4KH7_B:VAL.75-.;4KH7_B:PRO.76-.;4KH7_B:LEU.77-.;4KH7_B:LEU.87-.;4KH7_B:TRP.88-.;4KH7_B:GLU.89-.;4KH7_B:SER.90-.;4KH7_B:ASN.91-.;4KH7_B:ALA.92-.;4KH7_B:ILE.93-.;4KH7_B:VAL.94-.;4KH7_B:ASN.125-.;4KH7_B:GLN.126-.;4KH7_B:SER.129-.;4KH7_B:HIS.132-.;4KH7_B:ARG.133-.;4KH7_B:MET.137-.;4KH7_B:ARG.141-.;4KH7_B:PRO.190-.;4KH7_B:PHE.191-.;4KH7_B:ASN.194-. 0.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 13.23;10.22;13.49;10.92;10.73;11.23;13.35;12.44;17.44;12.02;14.2;12.22;14.92;14.56;16.41;14.25;14.95;26.51;19.25;20.22;15.87;15.87;12.26;13.47;13.47;16.02;16.02;14.43;17.04;17.47;17.47;19.7;17.1;17.93;17.93 13.229999542236328;10.220000267028809;13.489999771118164;10.920000076293945;10.729999542236328;11.229999542236328;13.350000381469727;12.4399995803833;17.440000534057617;12.020000457763672;14.199999809265137;12.220000267028809;14.920000076293945;14.5600004196167;16.40999984741211;14.25;14.949999809265137;26.510000228881836;19.25;20.220001220703125;15.869999885559082;15.869999885559082;12.260000228881836;13.469999313354492;13.469999313354492;16.020000457763672;16.020000457763672;14.429999351501465;17.040000915527344;17.469999313354492;17.469999313354492;19.700000762939453;17.100000381469727;17.93000030517578;17.93000030517578 13.464999675750732;12.885000228881836;12.5600004196167;12.3100004196167;12.4399995803833;13.40999984741211;13.140000343322754;13.789999961853027;14.519999980926514;13.8100004196167;14.369999885559082;14.920000076293945;14.525000095367432;13.789999961853027;13.83500051498413;16.329999923706055;16.579999923706055;16.425000190734863;15.969999313354492;16.579999923706055;13.469999313354492;12.974999904632568;13.020000457763672;13.40999984741211;14.170000076293945;12.4399995803833;13.15500020980835;13.210000038146973;14.894999980926514;13.289999961853027;14.479999542236328;13.890000343322754;16.579999923706055;16.23000144958496;17.040000915527344 False 35.0 20.0 0.0 0.403099775314331 0.8857488632202148 1.5 0.1873 0.1706 2.47 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 3.36 7503.0 1.0703416758254374 23.797489183326743 20.440000534057617 1.5 1.5 1.200 4KH7 True 0.0166999999999999 False True 4KH7_GSH_D 4kh7 2013-04-30 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.5 4kh7__1__1.A_1.B__1.D 4kh7 1 artifact 33 16 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.D B 2 4kh7__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 49.15945;42.7701;53.0954 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 33 16 1.A_126_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_126_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_29_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_29_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_29_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_74_type:hydrophobic_contacts;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A;1.B A;B 1;1 230;230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.F;1.E B;A 3;3 1.B_56_37;1.B_34_15;1.B_61_42;1.B_75_56;1.B_29_10;1.B_89_70;1.B_74_55;1.B_125_106;1.B_90_71;1.B_37_18;1.A_126_104 1.A_122_100;1.A_123_101;1.A_126_104;1.A_127_105;1.B_29_10;1.B_31_12;1.B_32_13;1.B_33_14;1.B_34_15;1.B_35_16;1.B_37_18;1.B_54_35;1.B_55_36;1.B_56_37;1.B_61_42;1.B_62_43;1.B_70_51;1.B_72_53;1.B_73_54;1.B_74_55;1.B_75_56;1.B_76_57;1.B_88_69;1.B_89_70;1.B_90_71;1.B_91_72;1.B_93_74;1.B_125_106;1.B_129_110;1.B_132_113;1.B_133_114;1.B_136_117;1.B_141_122 15.0 1.89 18.0 1.11 23.0 ['CB1,CA1', 'CD1,N2', 'C2,N3'] ['31', '1901', '1637'] ['1.53', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['-2.16', '5.04', '4.33'] ['1.48', '1.44', '1.43'] Pass GSH -1544120 327 4KH7__C__GSH 0.957 0.074 17.09 1.0 20.0 1.0 A 301.0 C 2.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KH7_A:TRP.27-.;4KH7_A:GLY.28-.;4KH7_A:ARG.29-.;4KH7_A:ASN.30-.;4KH7_A:ASN.31-.;4KH7_A:SER.32-.;4KH7_A:THR.33-.;4KH7_A:ASN.34-.;4KH7_A:VAL.35-.;4KH7_A:LYS.36-.;4KH7_A:LYS.37-.;4KH7_A:VAL.38-.;4KH7_A:ALA.54-.;4KH7_A:GLY.55-.;4KH7_A:GLY.56-.;4KH7_A:LYS.57-.;4KH7_A:PHE.58-.;4KH7_A:GLY.59-.;4KH7_A:VAL.60-.;4KH7_A:ASN.61-.;4KH7_A:GLN.62-.;4KH7_A:TYR.66-.;4KH7_A:ASN.70-.;4KH7_A:ASN.72-.;4KH7_A:GLY.73-.;4KH7_A:LEU.74-.;4KH7_A:VAL.75-.;4KH7_A:PRO.76-.;4KH7_A:LEU.77-.;4KH7_A:LEU.87-.;4KH7_A:TRP.88-.;4KH7_A:GLU.89-.;4KH7_A:SER.90-.;4KH7_A:ASN.91-.;4KH7_A:ALA.92-.;4KH7_A:ILE.93-.;4KH7_A:VAL.94-.;4KH7_A:ASN.125-.;4KH7_A:SER.129-.;4KH7_A:HIS.132-.;4KH7_A:ARG.133-.;4KH7_A:LEU.136-.;4KH7_A:MET.137-.;4KH7_A:ARG.141-.;4KH7_A:PRO.190-.;4KH7_A:PHE.191-.;4KH7_A:ASN.194-.;4KH7_B:LYS.119-.;4KH7_B:ASP.122-.;4KH7_B:TRP.123-.;4KH7_B:ASN.125-.;4KH7_B:GLN.126-.;4KH7_B:THR.127-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 14.6;12.28;16.45;11.83;13.34;11.45;14.65;17.28;18.13;17.24;19.75;15.36;16.43;17.58;18.61;16.57;18.07;27.44;21.85;22.94;17.52;17.52;14.73;13.74;13.74;17.58;17.58;20.69;23.7;21.09;21.09;22.33;19.88;21.68;21.68 14.600000381469727;12.279999732971191;16.44999885559082;11.829999923706055;13.34000015258789;11.449999809265137;14.65000057220459;17.280000686645508;18.130001068115234;17.240001678466797;19.75;15.360000610351562;16.43000030517578;17.579999923706055;18.610000610351562;16.56999969482422;18.06999969482422;27.440000534057617;21.849998474121094;22.940000534057617;17.520000457763672;17.520000457763672;14.729999542236328;13.739999771118164;13.739999771118164;17.579999923706055;17.579999923706055;20.690000534057617;23.700000762939453;21.09000015258789;21.09000015258789;22.329999923706055;19.8799991607666;21.68000030517578;21.68000030517578 14.820000648498535;14.800000190734863;14.890000343322754;14.820000648498535;14.890000343322754;15.579999923706055;15.8100004196167;16.559999465942383;17.520000457763672;16.795000076293945;17.85999870300293;18.240001678466797;17.85999870300293;17.760000228881836;17.85999870300293;19.8149995803833;20.40999984741211;20.40999984741211;20.40999984741211;20.864999771118164;14.690000534057617;14.300000190734863;14.6850004196167;15.550000190734863;15.630000114440918;15.489999771118164;15.59000015258789;16.56999969482422;18.06999969482422;18.35999870300293;17.349998474121094;18.25;20.959999084472656;19.6850004196167;21.09000015258789 False 35.0 20.0 0.0 0.4591681957244873 0.8857488632202148 1.5 0.1873 0.1706 2.47 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 3.36 7503.0 1.0703416758254374 23.797489183326743 20.440000534057617 1.5 1.5 1.200 4KH7 True 0.0166999999999999 False True 4KH7_GSH_C 4kh7 2013-04-30 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.5 4kh7__2__1.A__1.C 4kh7 2 artifact 28 16 1.A A 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A A 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.C A 2 4kh7__2__1.C 1 C GSH SMALLMOLECULE cofactor 11 47.2894;27.247149999999998;70.90814999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 28 16 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_89_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_29_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_29_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_74_type:hydrophobic_contacts;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_133_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.A A 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.E A 3 1.A_29_7;1.A_74_52;1.A_56_34;1.A_75_53;1.A_125_103;1.A_34_12;1.A_133_111;1.A_90_68;1.A_61_39;1.A_89_67;1.A_37_15 1.A_29_7;1.A_31_9;1.A_32_10;1.A_33_11;1.A_34_12;1.A_35_13;1.A_37_15;1.A_54_32;1.A_55_33;1.A_56_34;1.A_61_39;1.A_62_40;1.A_70_48;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_88_66;1.A_89_67;1.A_90_68;1.A_91_69;1.A_93_71;1.A_125_103;1.A_129_107;1.A_133_111;1.A_136_114;1.A_141_119 15.0 1.93 18.0 1.32 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.24', '4.95'] ['1.45', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,N2'] ['639', '7200', '29', '34'] ['113.38', '124.09', '113.84', '111.28'] ['3.41', '2.27', '2.33', '1.43'] ['0.03', '0.00', '0.74', '0.50'] ['2.87', '-2.46', '-2.08', '-2.03'] ['123.15', '118.51', '109.00', '108.39'] Pass GSH -1544121 328 4KH7__D__GSH 0.963 0.072 14.63 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.093;0.127;0.091;0.108;0.107;0.06;0.08;0.086;0.059;0.069;0.053;0.065;0.094;0.102;0.11;0.091;0.119;0.111;0.04;0.033;0.053;0.164;0.049;0.049;0.056;0.049;0.15;0.036;0.058;0.06;0.044;0.042;0.097;0.111;0.068;0.091;0.093;0.118;0.124;0.136;0.169;0.125;0.127;0.086;0.098;0.065;0.064;0.139;0.126;0.1;0.113;0.092;0.061 -0.456;0.522;0.453;0.299;0.035;-0.564;0.07;0.095;-0.829;-0.448;-0.755;-0.462;0.245;0.184;0.721;-0.489;-0.02;0.751;-1.037;-1.025;-0.603;0.734;-1.025;-0.687;-0.901;-0.831;0.788;-1.372;-0.659;-0.621;-0.793;-1.413;0.33;0.547;-0.63;0.063;0.523;0.002;0.723;0.835;2.125;1.158;1.231;-0.123;-0.123;-0.462;-0.495;0.555;0.781;-0.119;0.592;0.34;-0.602 0.981;0.979;0.981;0.968;0.962;0.984;0.969;0.971;0.966;0.978;0.972;0.99;0.987;0.975;0.987;0.989;0.977;0.983;0.992;0.988;0.969;0.957;0.969;0.975;0.971;0.974;0.936;0.986;0.979;0.984;0.987;0.991;0.975;0.992;0.978;0.986;0.982;0.979;0.988;0.991;0.987;0.978;0.983;0.974;0.956;0.993;0.983;0.923;0.895;0.881;0.99;0.979;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.07;10.02;13.28;11.77;12.77;13.84;13.45;12.46;15.03;15.68;12.02;15.32;15.32;16.6;16.6;16.14;16.14;14.95;14.95;18.04;18.04;18.04;11.23;11.74;9.44;11.68;10.47;14.74;22.63;18.9;13.48;14.09;12.56;12.56;12.19;11.04;10.3;11.14;10.6;11.2;12.27;11.07;14.78;14.16;13.02;17.81;16.85;14.89;14.63;13.25;12.72;12.72;14.72;17.74;15.62;21.37;20.22;17.86;14.15;15.67;14.73;14.21;18.52;26.56;21.6;38.03;16.98;18.8;22.23;22.23;45.64;45.64;13.46;14.56;15.1;17.25;15.37;14.14;18.83;24.02;14.5;16.15;17.47;18.45;18.45;16.97;16.97;17.4;17.4;13.3;13.04;11.24;15.34;13.8;14.52;16.51;15.96;15.65;16.56;17.42;19.81;19.81;19.81;11.37;10.16;12.59;11.94;11.34;12.77;15.17;13.55;16.22;15.02;15.33;16.57;16.03;14.54;13.65;12.2;13.61;13.61;18.21;19.46;18.4;19.88;19.24;17.44;11.45;8.7;13.3;24.73;13.74;10.44;10.44;12.64;9.24;11.18;12.96;11.39;12.39;13.11;15.95;17.1;15.83;20.19;15.17;11.09;13.67;13.67;14.87;14.87;15.74;15.74;19.14;19.0;19.0;24.23;24.23;11.01;10.51;11.16;13.87;12.92;12.88;14.45;14.91;13.21;12.62;15.51;15.51;17.89;17.89;11.55;12.03;14.36;18.4;12.91;15.24;15.97;18.81;13.86;14.44;15.49;15.49;22.57;22.57;10.26;10.62;11.29;10.77;8.96;11.18;12.31;12.75;10.75;10.75;13.41;10.54;10.15;8.42;9.76;10.96;14.04;14.3;12.65;12.18;13.16;16.85;17.16;17.16;17.16;7.98;10.71;9.7;9.94;10.25;10.96;11.37;12.16;9.58;12.86;12.31;12.31;14.6;14.6;10.15;9.92;7.87;8.1;11.77;10.65;9.82;12.18;11.91;14.13;12.78;12.78;12.78;11.79;11.79;11.79;9.86;9.95;10.24;10.67;10.18;10.32;11.09;12.76;11.25;11.83;11.95;12.22;12.22;12.39;12.39;13.31;13.31;15.31;15.31;13.5;13.5;13.5;8.54;9.92;10.25;10.27;9.28;8.54;8.3;8.79;10.06;10.25;11.9;11.13;11.13;10.25;10.25;9.95;9.95;10.55;10.55;12.07;12.07;12.07;10.05;9.44;9.87;11.45;9.68;10.86;9.96;12.06;11.33;11.62;13.04;13.04;13.04;11.95;11.95;11.95;15.09;16.63;13.11;13.84;14.65;18.1;19.96;17.58;17.58;17.58;14.8;15.72;13.37;12.86;17.76;18.87;18.87;18.73;22.37;14.55;17.75;22.47;26.84;26.84;18.73;19.25;17.86;16.28;20.41;35.85;42.81;49.44;59.84;22.48;23.1;24.5;24.5;43.01;43.01;51.37;51.37;59.32;59.32;71.8;71.8;71.8;13.7;11.72;14.87;16.36;14.26;13.39;13.3;21.97;15.41;18.74;16.6;16.44;14.07;17.12;17.12;15.96;26.36;18.49;22.49;19.92;14.34;13.59;16.0;15.26;17.21;16.31;16.31;14.69;15.09;17.03;19.17;18.24;18.65;16.59;17.63;18.1;21.88;22.37;22.37;22.37;19.9;19.9;19.9;14.34;14.49;16.13;16.15;15.34;17.93;17.47;19.46;17.21;17.38;18.41;18.41;23.35;23.35;18.55;18.33;21.52;30.61;22.02;31.66;47.79;52.48;51.97;22.27;22.0;26.43;26.43;38.0;38.0;62.36;62.36;20.27;16.28;16.91;15.92;15.45;14.95;14.41;15.25;12.5;13.77;12.75;13.39;24.32;19.53;18.54;18.54;17.29;18.31;15.0;16.52;16.07;14.14;13.2;13.42;13.8;11.89;11.45;12.9;13.19;16.96;15.84;14.27;14.27;15.83;15.83;13.49;14.25;14.32;14.21;12.38;12.49;14.31;13.54;16.19;17.11;14.86;14.86;16.25;16.25;13.52;14.78;16.25;14.17;16.23;17.74;17.74;13.14;10.54;11.42;11.99;12.07;13.79;13.86;13.81;15.77;12.65;14.48;14.48;16.55;16.63;16.63;16.63;16.58;16.58;16.58;11.07;10.13;9.83;11.41;10.98;10.78;11.98;13.29;12.16;13.17;12.93;12.93;12.93;14.37;14.37;14.37;9.2;10.75;9.45;11.32;10.26;7.66;8.32;12.9;12.31;12.31;9.19;9.19;9.98;9.98;10.34;12.63;9.88;12.41;14.33;11.13;11.68;12.03;12.41;15.16;17.2;17.2;13.35;14.02;14.02;14.02;14.44;14.44;14.44;12.67;12.19;12.5;11.39;11.72;11.07;13.72;12.53;15.21;14.63;14.06;14.06;13.28;16.46;16.46;16.46;15.04;15.04;15.04;10.78;10.41;12.67;12.46;10.85;8.93;12.25;10.08;11.43;10.99;13.4;11.83;10.48;11.44;12.94;12.49;13.02;13.02;14.7;13.72;16.08;14.2;12.58;13.73;10.38;10.28;9.34;9.58;10.76;10.2;11.08;10.22;12.21;12.46;12.33;12.91;12.91;12.24;12.24;9.92;11.38;11.24;11.09;10.08;9.55;11.91;13.66;12.09;12.09;11.46;9.84;11.02;10.42;10.9;10.47;11.08;10.85;13.92;11.8;13.23;12.56;12.56;16.71;16.71;9.4;10.49;11.17;11.51;12.95;11.29;12.59;15.54;15.54;15.54;12.41;12.01;10.47;12.03;9.61;11.93;11.96;13.18;14.9;14.41;11.53;14.32;14.32;14.36;14.36;14.36;15.82;15.82;15.82;11.42;11.11;11.62;13.59;11.83;11.38;12.02;13.71;13.34;14.2;13.66;13.66;13.66;14.42;14.42;14.42;11.2;12.93;12.41;12.8;12.69;14.81;17.29;22.95;13.44;15.52;15.23;15.23;27.55;27.55;12.52;13.74;13.6;15.17;12.99;14.04;18.77;28.3;15.99;15.02;16.49;15.59;15.59;16.85;16.85;19.18;19.18;12.14;11.96;12.22;11.93;12.35;13.89;14.57;14.35;14.82;14.82;16.66;14.57;11.02;13.81;15.07;10.85;10.34;12.27;11.88;11.38;14.31;17.48;13.23;13.02;13.02;14.73;14.25;13.66;17.18;13.45;15.07;16.12;20.21;17.01;27.32;29.62;53.44;52.86;49.45;42.2;16.14;18.09;20.41;20.41;32.79;32.79;35.54;35.54;64.13;59.34;59.34;50.64;50.64;19.7;26.74;36.5;31.83;31.65;33.81;53.67;24.58;23.64;32.09;37.98;37.98;40.58;40.58;29.5;29.5;29.5;23.06;25.94;26.96;30.64;33.72;32.57;33.73;30.88;31.26;36.37;31.73;27.67;31.13;40.46;40.46;39.08;39.08;40.47;40.47;37.06;43.64;43.64;38.08;38.08;9.83;10.42;10.61;11.57;8.91;8.07;9.13;12.51;10.69;10.69;9.69;9.69;10.96;10.96;8.16;7.52;11.58;10.14;8.25;9.74;10.77;8.98;10.1;11.66;11.92;9.8;9.03;9.91;9.91;12.92;10.78;12.12;13.99;14.3;10.87;10.13;13.12;14.53;12.29;11.66;14.42;12.09;13.05;12.15;14.74;14.74;14.5;14.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 10;9;15;9;10;8;15;5;12;9;9;7;8;9;8;10;10;8;6;5;5;10;12;5;8;9;10;13;9;9;5;9;8;8;9;9;15;10;7;9;6;9;8;9;10;7;11;12;9;12;8;12;9 9;8;14;8;9;7;14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;9;6;10;11;8;11;7;11;8 9;8;14;8;9;7;14;4;11;8;8;6;7;8;7;9;9;7;5;4;4;9;11;4;7;8;9;12;8;8;4;8;7;7;8;8;14;9;6;8;5;8;7;8;9;6;10;11;8;11;7;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KH7_A:LYS.119-.;4KH7_A:ASP.122-.;4KH7_A:TRP.123-.;4KH7_A:ASN.125-.;4KH7_A:GLN.126-.;4KH7_A:THR.127-.;4KH7_B:TRP.27-.;4KH7_B:GLY.28-.;4KH7_B:ARG.29-.;4KH7_B:ASN.30-.;4KH7_B:ASN.31-.;4KH7_B:SER.32-.;4KH7_B:THR.33-.;4KH7_B:ASN.34-.;4KH7_B:VAL.35-.;4KH7_B:LYS.36-.;4KH7_B:LYS.37-.;4KH7_B:VAL.38-.;4KH7_B:ALA.54-.;4KH7_B:GLY.55-.;4KH7_B:GLY.56-.;4KH7_B:LYS.57-.;4KH7_B:PHE.58-.;4KH7_B:GLY.59-.;4KH7_B:VAL.60-.;4KH7_B:ASN.61-.;4KH7_B:GLN.62-.;4KH7_B:TYR.66-.;4KH7_B:ASN.70-.;4KH7_B:ASN.72-.;4KH7_B:GLY.73-.;4KH7_B:LEU.74-.;4KH7_B:VAL.75-.;4KH7_B:PRO.76-.;4KH7_B:LEU.77-.;4KH7_B:LEU.87-.;4KH7_B:TRP.88-.;4KH7_B:GLU.89-.;4KH7_B:SER.90-.;4KH7_B:ASN.91-.;4KH7_B:ALA.92-.;4KH7_B:ILE.93-.;4KH7_B:VAL.94-.;4KH7_B:ASN.125-.;4KH7_B:GLN.126-.;4KH7_B:SER.129-.;4KH7_B:HIS.132-.;4KH7_B:ARG.133-.;4KH7_B:MET.137-.;4KH7_B:ARG.141-.;4KH7_B:PRO.190-.;4KH7_B:PHE.191-.;4KH7_B:ASN.194-. 0.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 13.23;10.22;13.49;10.92;10.73;11.23;13.35;12.44;17.44;12.02;14.2;12.22;14.92;14.56;16.41;14.25;14.95;26.51;19.25;20.22;15.87;15.87;12.26;13.47;13.47;16.02;16.02;14.43;17.04;17.47;17.47;19.7;17.1;17.93;17.93 13.229999542236328;10.220000267028809;13.489999771118164;10.920000076293945;10.729999542236328;11.229999542236328;13.350000381469727;12.4399995803833;17.440000534057617;12.020000457763672;14.199999809265137;12.220000267028809;14.920000076293945;14.5600004196167;16.40999984741211;14.25;14.949999809265137;26.510000228881836;19.25;20.220001220703125;15.869999885559082;15.869999885559082;12.260000228881836;13.469999313354492;13.469999313354492;16.020000457763672;16.020000457763672;14.429999351501465;17.040000915527344;17.469999313354492;17.469999313354492;19.700000762939453;17.100000381469727;17.93000030517578;17.93000030517578 13.464999675750732;12.885000228881836;12.5600004196167;12.3100004196167;12.4399995803833;13.40999984741211;13.140000343322754;13.789999961853027;14.519999980926514;13.8100004196167;14.369999885559082;14.920000076293945;14.525000095367432;13.789999961853027;13.83500051498413;16.329999923706055;16.579999923706055;16.425000190734863;15.969999313354492;16.579999923706055;13.469999313354492;12.974999904632568;13.020000457763672;13.40999984741211;14.170000076293945;12.4399995803833;13.15500020980835;13.210000038146973;14.894999980926514;13.289999961853027;14.479999542236328;13.890000343322754;16.579999923706055;16.23000144958496;17.040000915527344 False 35.0 20.0 0.0 0.403099775314331 0.8857488632202148 1.5 0.1873 0.1706 2.47 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 3.36 7503.0 1.0703416758254374 23.797489183326743 20.440000534057617 1.5 1.5 1.200 4KH7 True 0.0166999999999999 False True 4KH7_GSH_D 4kh7 2013-04-30 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.5 4kh7__3__1.B__1.D 4kh7 3 artifact 29 15 1.B B 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.B B 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.D B 2 4kh7__3__1.D 1 D GSH SMALLMOLECULE cofactor 11 49.15945;42.7701;53.0954 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 29 15 1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_89_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_90_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_29_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_29_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_29_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_74_type:hydrophobic_contacts;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.B B 1 230 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8Z859 1.F B 3 1.B_29_10;1.B_74_55;1.B_91_72;1.B_56_37;1.B_75_56;1.B_125_106;1.B_34_15;1.B_90_71;1.B_61_42;1.B_89_70;1.B_37_18 1.B_29_10;1.B_31_12;1.B_32_13;1.B_33_14;1.B_34_15;1.B_35_16;1.B_37_18;1.B_54_35;1.B_55_36;1.B_56_37;1.B_61_42;1.B_62_43;1.B_70_51;1.B_72_53;1.B_73_54;1.B_74_55;1.B_75_56;1.B_76_57;1.B_88_69;1.B_89_70;1.B_90_71;1.B_91_72;1.B_93_74;1.B_125_106;1.B_129_110;1.B_132_113;1.B_133_114;1.B_136_117;1.B_141_122 15.0 1.89 18.0 1.11 23.0 ['CB1,CA1', 'CD1,N2', 'C2,N3'] ['31', '1901', '1637'] ['1.53', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['-2.16', '5.04', '4.33'] ['1.48', '1.44', '1.43'] Pass GSH -1544180 387 3KHQ__D__GSH 0.84 0.171 75.1 0.5 10.0 1.0 A 900.0 D 4.0 . True 0.114;0.093;0.153;0.202 0.005;-0.582;2.114;1.619 0.926;0.913;0.815;0.858 1.0;1.0;1.0;1.0 35.05;31.45;37.67;38.4;39.42;57.73;86.93;85.44;62.02;41.49;37.3;55.79;56.14;41.49;61.73;57.29;67.84;76.1;40.79;58.58;64.34;68.4;40.56;55.41;51.09;65.49;68.52;61.29;87.3;90.51;89.51;101.82 [False, False, False, False] .;.;.;. 10;10;7;9 9;9;6;8 9;9;6;8 A;A;A;A L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True 3KHQ_A:GLN.96-.;3KHQ_A:LYS.97-.;3KHQ_A:CYS.98-.;3KHQ_A:ASP.99-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 10.0 True 15.58;18.0;13.11;7.46;7.46;28.62;82.45;69.42;54.16;72.65;61.75;52.93;107.34;89.06;88.39;72.84;30.27;22.66;15.6;15.6 15.579999923706055;18.0;13.110000610351562;7.460000038146973;7.460000038146973;28.6200008392334;82.45000457763672;69.41999816894531;54.15999984741211;72.6500015258789;61.75;52.93000030517578;107.34000396728516;89.05999755859375;88.38999938964844;72.84000396728516;30.270000457763672;22.65999984741211;15.600000381469727;15.600000381469727 61.75;57.290000915527344;61.72999954223633;61.72999954223633;64.79500198364258;56.35000038146973;54.15999984741211;54.78499984741211;55.60000038146973;55.40999984741211;55.60000038146973;55.40999984741211;55.40999984741211;55.790000915527344;55.40999984741211;53.545000076293945;61.75;65.58499908447266;65.58499908447266;61.75 False 20.0 20.0 0.0 0.0245440006256103 0.1269135475158691 1.7 0.2 0.19 20.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 81.4 4.3 849.0 2.100207674586332 39.38495278245465 32.58500099182129 1.7 1.7 2.6 3KHQ True 0.01 False False 3KHQ_GSH_D 3khq 2009-10-30 monomeric X-RAY DIFFRACTION PROTEIN BINDING 5.0 1.7 3khq__1__1.A__1.D 3khq 1 artifact 2 1 1.A A 1 133 CATH__2.60.40.10,Pfam__PF07686,UniProt__P15530 1.A A 1 133 CATH__2.60.40.10,Pfam__PF07686,UniProt__P15530 1.D A 4 3khq__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 13.576200000000004;-8.06805;6.611699999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 1 2 1 1.A_97_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 133 CATH__2.60.40.10,Pfam__PF07686,UniProt__P15530 1.A A 1 133 CATH__2.60.40.10,Pfam__PF07686,UniProt__P15530 1.A_97_80 1.A_97_80;1.A_98_81 15.0 4.61 12.0 1.67 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'C3,CA3,N3,C2'] ['42', '40', '348'] ['46.78', '53.24', '42.28'] ['13.12', '7.97', '18.38'] ['16.09', '36.48', '0.44'] ['0.00', '0.00', '3.74'] ['-112.94', '119.83', '-143.80'] ['OE1,CD1', 'O2,C2', 'CA3,N3'] ['10000', '10000', '4520'] ['1.23', '1.23', '1.46'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['8.77', '9.03', '9.77'] ['1.41', '1.41', '1.65'] ['CB1,CG1,CD1', 'CA3,N3,C2', 'C3,CA3,N3'] ['372', '302', '54'] ['113.04', '122.34', '110.43'] ['2.23', '1.44', '1.93'] ['0.50', '0.85', '0.10'] ['3.69', '-4.19', '2.52'] ['121.29', '116.30', '115.28'] ['SG2'] ['2.46'] ['1.03'] ['1'] Fail GSH -1546464 448 6KEP__C__GSH 0.978 0.065 15.79 1.0 20.0 1.0 AA 301.0 C 2.0 . True 0.065;0.052;0.067;0.071;0.066;0.051;0.067;0.061;0.078;0.062;0.058;0.063;0.074;0.055;0.058;0.057;0.065;0.067;0.058;0.062;0.053;0.056;0.081;0.059;0.082;0.064;0.061;0.065;0.074;0.062;0.074;0.093;0.09;0.089;0.069;0.069;0.063;0.059;0.075;0.073;0.064;0.066;0.062;0.054;0.06;0.057;0.071;0.061;0.052;0.064;0.073 -0.48;-0.801;-0.69;-0.341;-0.446;-0.777;-0.571;-0.794;0.129;-0.721;-0.659;-0.78;-0.232;-0.56;-0.927;-0.841;-0.517;-0.454;-0.659;-0.753;-0.712;-0.643;-0.15;-0.6;-0.04;-0.75;-0.54;-0.571;-0.281;-0.535;-0.203;0.146;0.033;0.003;-0.757;-0.155;-0.581;-0.829;-0.395;-0.359;-0.482;-0.421;-0.81;-0.736;-0.87;-0.771;-0.091;-0.644;-0.95;-0.742;nan 0.962;0.984;0.969;0.971;0.969;0.98;0.973;0.98;0.988;0.96;0.971;0.948;0.943;0.962;0.975;0.97;0.929;0.943;0.969;0.965;0.973;0.974;0.955;0.964;0.969;0.963;0.978;0.984;0.986;0.98;0.98;0.978;0.974;0.969;0.977;0.959;0.974;0.965;0.967;0.987;0.981;0.979;0.97;0.977;0.981;0.974;0.979;0.977;0.979;0.951;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.3724;14.88119;16.77826;14.68906;12.39827;16.12452;18.03968;15.29605;16.73716;19.00777;20.03809;21.47205;12.16522;13.55961;13.9284;12.86146;13.44711;14.08681;14.16058;13.228;11.34581;9.93604;12.34664;13.60892;13.37268;11.09851;11.287;12.32416;13.05135;13.81614;15.36503;11.30322;12.15818;11.99348;11.14024;13.81914;14.81133;9.94185;10.14596;9.72184;11.0887;10.63009;11.62938;11.71708;10.22775;9.84109;10.66443;11.61653;12.68769;21.71777;11.14619;9.61996;10.41325;11.25464;10.38477;11.67602;11.64468;11.94415;9.93093;9.97509;9.40729;11.66951;11.68485;9.21042;10.28729;12.71075;11.67348;11.81541;12.32105;10.22319;9.62071;12.01372;13.22926;10.57864;12.58412;14.17546;14.09597;20.92647;17.4065;15.99936;15.28141;15.93798;16.09621;14.21723;18.66092;16.15489;17.1945;18.15037;15.04794;18.42704;13.88294;13.76364;19.50655;16.70517;12.37815;15.37125;13.67021;13.92809;14.87779;16.24551;22.93457;29.70908;16.41719;14.5382;13.96325;19.12542;16.72812;15.70328;18.23615;20.6474;18.43901;18.74207;19.01793;15.82097;18.89895;18.0048;19.54093;18.65038;17.51637;17.63164;22.91735;28.91557;18.26539;16.822;17.89084;17.99214;15.04011;15.78908;18.86558;17.87427;19.96266;19.65051;21.01165;30.64859;26.10718;20.27712;22.34364;24.04912;19.89467;21.82863;22.53591;22.04672;25.31543;20.99097;18.60596;18.78117;19.96971;16.70503;21.27257;16.43645;16.8119;15.98975;16.85754;19.17782;17.95978;13.31261;15.95141;14.62021;19.434;16.12825;18.32577;14.73046;14.66267;19.20935;16.34317;15.41235;17.67412;24.00768;24.80423;21.63332;16.49054;16.8212;13.97406;16.51468;13.52679;15.49368;17.03546;19.2093;17.04403;20.6257;15.05045;13.9275;15.10447;13.62697;16.89167;15.61916;12.35072;11.71177;11.99798;12.24971;11.50039;12.31954;15.50939;11.67196;10.65998;13.47609;12.77892;9.34637;9.79027;10.28217;12.52454;12.1967;13.3282;14.72803;13.71344;14.40072;14.61766;11.66344;12.82598;16.09958;14.47012;11.16595;12.9001;14.95144;13.78051;11.9967;12.60991;11.0437;12.23017;13.33365;12.79333;14.96379;12.01464;11.87733;9.36664;10.95291;11.56996;10.82336;10.76054;11.79062;9.26209;10.59152;11.0174;9.98906;12.60597;10.42444;10.62163;9.01956;12.20271;10.97008;8.98046;9.8733;11.16166;10.4913;10.83093;9.60682;10.42056;12.3352;12.45552;12.76647;11.75515;10.13291;11.60214;13.06697;11.56019;10.54415;10.64476;12.53624;13.33837;8.866;10.99663;10.5416;13.1874;10.58132;8.6752;10.3486;11.06651;8.03031;8.13395;8.74961;10.94427;8.31619;10.33409;10.34777;10.8479;8.95832;8.53231;10.58466;11.75886;9.74394;10.9084;11.99991;12.13429;13.40527;10.82747;11.63652;14.43074;19.31964;14.59556;24.07483;9.52638;10.72273;9.73346;10.7507;10.56187;14.26865;16.24285;12.99669;16.03761;13.93611;15.63443;8.42693;9.9284;10.85195;11.82924;9.78992;9.71878;14.22492;14.82479;21.47091;22.30903;17.87666;9.45813;10.41428;11.50323;11.03094;11.5817;19.26004;16.4018;19.85692;11.6837;11.38007;14.392;16.00349;14.12374;15.65002;17.76369;31.87823;9.51981;10.33116;10.10829;11.56028;10.90206;10.23358;8.73664;10.12012;10.62912;10.12483;10.42601;10.67741;9.4465;11.59077;10.39297;11.68405;12.38755;11.4854;10.24012;12.11736;13.30024;11.61397;12.05459;11.3812;13.0877;14.42254;14.39724;14.66846;15.55625;10.90123;12.80334;11.96358;13.14756;10.76871;14.30128;13.6872;14.10505;9.39779;9.38947;13.24723;12.50795;12.80559;12.12371;13.64385;16.18104;13.37354;14.34521;14.2204;12.70862;12.78195;15.88876;20.83545;11.91293;23.46909;10.7339;13.29351;15.93674;13.48484;11.1559;11.35802;14.1617;14.92331;19.19703;14.24842;15.17559;13.50297;12.3085;12.67942;13.21538;11.57708;12.34291;12.37598;11.31945;14.67831;22.48203;16.57927;13.74709;11.88873;16.73968;17.98297;12.60683;14.21179;16.71162;17.65973;20.70244;17.43389;17.69488;13.20047;15.39493;12.98515;14.12529;12.10389;15.92409;15.66625;15.68905;14.66767;15.46212;12.80336;19.50119;23.3015;16.55588;19.03772;17.75593;22.99205;30.45158;28.88017;20.52426 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;A;B;.;.;.;.;.;.;.;A;B;.;.;.;. 13;9;12;7;8;8;8;12;7;8;9;9;12;5;10;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;9;9;7;8;9;9;9;12;7;12;12;12;20 12;8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;8;6;7;8;8;8;11;6;11;11;11;20 12;8;11;6;7;7;7;11;6;7;8;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;8;6;7;8;8;8;11;6;11;11;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6KEP_A:TYR.17-.;6KEP_A:ASP.18-.;6KEP_A:ARG.20-.;6KEP_A:SER.21-.;6KEP_A:PRO.22-.;6KEP_A:PRO.23-.;6KEP_A:VAL.24-.;6KEP_A:ARG.25-.;6KEP_A:CYS.27-.;6KEP_A:VAL.43-.;6KEP_A:ASN.44-.;6KEP_A:LEU.45-.;6KEP_A:PHE.46-.;6KEP_A:GLY.48-.;6KEP_A:GLU.49-.;6KEP_A:GLN.50-.;6KEP_A:PHE.51-.;6KEP_A:PHE.55-.;6KEP_A:ASN.59-.;6KEP_A:GLN.61-.;6KEP_A:HIS.62-.;6KEP_A:SER.63-.;6KEP_A:VAL.64-.;6KEP_A:PRO.65-.;6KEP_A:THR.66-.;6KEP_A:LEU.74-.;6KEP_A:THR.75-.;6KEP_A:ASP.76-.;6KEP_A:SER.77-.;6KEP_A:HIS.78-.;6KEP_A:ALA.79-.;6KEP_A:ILE.80-.;6KEP_A:LEU.81-.;6KEP_A:LEU.109-.;6KEP_A:GLU.112-.;6KEP_A:CYS.113-.;6KEP_A:PHE.117-.;6KEP_A:ARG.118-.;6KEP_A:ASP.120-.;6KEP_A:MET.124-.;6KEP_A:SER.172-.;6KEP_A:THR.176-.;6KEP_A:LEU.215-.;6KEP_B:ASN.107-.;6KEP_B:LEU.110-.;6KEP_B:PHE.111-.;6KEP_B:CYS.113-.;6KEP_B:PHE.115-.;6KEP_B:ARG.118-.;6KEP_B:ARG.119-.;6KEP_D:EST..-. 0.0 0.0 5.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 16.07539;11.76462;10.8376;13.17881;12.40453;14.77018;12.10698;14.29204;13.77371;14.6864;13.01151;18.19088;16.13197;15.61314;16.50032;16.07507;18.25115;28.33033;21.12132;18.73666 16.075387954711914;11.764619827270508;10.837599754333496;13.178810119628906;12.404528617858887;14.770179748535156;12.106980323791504;14.29203987121582;13.773709297180176;14.686399459838867;13.011509895324707;18.190879821777344;16.13197135925293;15.613141059875488;16.50031852722168;16.075069427490234;18.251148223876953;28.33032989501953;21.121318817138672;18.736661911010742 12.134289741516113;12.505249500274658;12.230169296264648;11.7776198387146;12.249709129333496;12.404528617858887;13.178810119628906;13.936108589172363;14.700799942016602;13.796424865722656;14.667670249938965;15.462120056152344;15.37125015258789;13.796424865722656;13.200469017028809;16.237570762634277;16.535279273986816;17.369455337524414;17.044031143188477;17.941489219665527 False 20.0 20.0 0.0 0.3698301315307617 1.3301618099212646 1.55 0.1818 0.1608 1.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.3 0.9 4396.0 0.9579510322103436 21.72269525697232 18.26725959777832 1.55 1.55 2.80 6KEP True 0.0209999999999999 True True 6KEP_GSH_C 6kep 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.55 6kep__1__1.A_1.B__1.C_1.D 6kep 1 holo 44 21 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.C;1.D AA;AA 2;3 6kep__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -9.670200000000001;4.32935;-7.0744500000000015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 12 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_117_type:hydrophobic_contacts;1.A_129_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.H;1.D;1.G BA;AA;AA 4;3;4 1.A_50_39;1.A_64_53;1.A_78_67;1.A_129_118;1.A_65_54;1.A_77_66;1.A_62_51;1.A_117_106;1.A_76_65;1.B_114_103 1.A_20_9;1.A_21_10;1.A_22_11;1.A_23_12;1.A_45_34;1.A_50_39;1.A_51_40;1.A_61_50;1.A_62_51;1.A_63_52;1.A_64_53;1.A_65_54;1.A_75_64;1.A_76_65;1.A_77_66;1.A_78_67;1.A_112_101;1.A_113_102;1.A_117_106;1.A_121_110;1.B_110_99;1.B_114_103;1.B_118_107 15.0 1.99 18.0 1.58 23.0 ['C3,CA3,N3,C2'] ['843'] ['46.06'] ['19.24'] ['0.33'] ['4.51'] ['134.62'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.56', '5.08'] ['1.45', '1.44'] ['CG1,CB1,CA1', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '85', '34', '655'] ['113.84', '109.76', '114.19', '121.37'] ['2.33', '2.06', '1.12', '2.48'] ['2.84', '1.10', '0.00', '0.04'] ['-2.97', '-2.91', '-2.76', '-2.22'] ['106.90', '103.76', '111.09', '115.87'] Pass GSH -1546466 450 6KEP__E__GSH 0.977 0.063 14.97 0.958 20.0 1.0 BA 301.0 E 2.0 . True 0.069;0.091;0.067;0.069;0.061;0.059;0.066;0.083;0.069;0.065;0.065;0.061;0.072;0.067;0.063;0.077;0.057;0.067;0.069;0.071;0.06;0.082;0.065;0.068;0.064;0.064;0.057;0.062;0.07;0.076;0.065;0.066;0.057;0.07;0.057;0.067;0.08;0.065;0.075;0.069;0.076;0.068;0.051;0.071;0.068;0.052;0.085;0.065;0.074;0.076;0.083;0.074 -0.448;0.063;-0.454;-0.155;-0.644;-0.829;-0.708;-0.623;-0.357;-0.571;-0.725;-0.542;-0.313;-0.424;-0.691;-0.517;-0.622;-0.218;-0.511;-0.539;-0.676;0.011;-0.819;-0.648;-0.549;-0.549;-0.678;-0.753;-0.377;-0.241;-0.631;-0.446;-0.636;-0.569;-0.636;-0.536;-0.161;-0.475;-0.179;-0.614;-0.389;-0.63;-1.036;-0.091;-0.422;-0.95;-0.219;-0.531;-0.281;-0.183;-0.178;nan 0.976;0.979;0.971;0.959;0.972;0.965;0.966;0.972;0.972;0.979;0.953;0.96;0.956;0.959;0.982;0.967;0.978;0.983;0.95;0.942;0.932;0.945;0.95;0.968;0.955;0.963;0.979;0.971;0.976;0.965;0.974;0.973;0.985;0.974;0.986;0.985;0.979;0.97;0.957;0.963;0.96;0.976;0.977;0.979;0.968;0.979;0.956;0.975;0.966;0.954;0.936;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.46329;11.03646;12.42214;11.3005;13.98505;14.4421;14.86065;13.82824;10.34114;8.76435;9.89065;10.51367;11.44412;13.92899;14.37531;14.15418;9.32081;9.64731;9.94424;9.82813;10.70338;8.92967;10.76816;11.14172;12.5542;12.44045;11.39753;10.82747;11.63652;14.43074;19.31964;14.59556;24.07483;10.30109;10.64613;13.56243;12.94337;11.37038;9.87724;13.45012;14.00168;12.16757;13.50665;12.87254;8.42693;9.9284;10.85195;11.82924;9.78992;9.71878;14.22492;14.82479;21.47091;22.30903;17.87666;10.49333;11.00694;12.73359;13.12951;9.64137;10.17553;12.71666;14.84669;14.85143;13.57413;15.53889;14.59326;14.16332;12.34161;11.22587;13.4311;17.4414;27.90273;58.80204;54.09542;13.00658;14.52704;13.38253;13.53236;13.70674;12.44014;13.41404;11.5668;14.27944;15.74514;17.43086;15.24589;12.82853;13.01347;14.057;12.14001;11.06104;14.62527;13.57116;16.59317;11.58558;16.30456;17.65812;14.94504;14.6062;15.26471;16.0971;16.09012;17.78865;20.93147;17.75529;13.06067;13.36713;11.88773;12.88733;17.51043;15.16598;10.30638;13.47936;12.25081;12.94866;15.09465;14.48883;12.78014;13.35834;11.60565;13.80862;13.81921;12.83049;19.92631;13.34361;11.31177;13.12158;13.11656;11.77855;11.18979;12.62935;13.45489;11.99004;10.94566;10.15646;12.28503;10.74944;14.05084;15.0113;15.06386;14.44087;14.15655;15.69515;11.28187;11.19904;10.00099;12.24413;12.26376;15.18204;11.44929;10.24474;13.07536;14.3249;10.92353;13.40028;12.58604;11.53352;16.31237;14.6406;14.20198;14.73225;15.57143;17.50998;16.02721;20.76675;20.56208;16.79152;14.6715;15.16244;15.98906;19.92321;19.91153;29.0387;26.85048;19.00537;20.55564;18.20043;20.6636;20.16579;21.95432;22.97711;22.90649;19.19026;16.06636;18.63743;16.80693;13.87028;15.60843;18.55235;17.85033;22.03301;28.08945;18.18457;26.2493;14.74937;14.78045;17.71683;16.47302;15.52514;17.48856;18.52508;18.19708;17.74513;16.96485;18.69207;17.82555;24.79078;20.77031;21.11775;20.6187;16.38574;19.4305;19.74827;21.91356;21.37699;19.78974;17.84994;20.65958;21.56534;16.48089;17.96048;14.62199;16.60229;14.02211;15.81888;18.22388;16.19922;15.7182;15.61809;14.1499;16.98792;14.08216;16.43988;14.32883;14.13265;14.27115;14.01179;13.02319;12.42528;18.98894;18.40014;18.02789;13.13521;16.38657;15.43387;14.89635;16.87268;14.561;15.38084;15.75896;18.40091;16.1831;12.69819;12.3533;11.77234;12.66644;14.53141;16.71517;11.91601;12.82612;14.4215;12.79802;11.87211;12.58048;12.88018;12.03446;10.85401;10.68868;12.04465;10.42973;9.75415;10.88924;9.83077;9.59647;12.98525;13.73949;12.04117;11.95658;12.63592;12.02854;10.33223;12.89671;13.01867;11.01395;11.96809;14.55384;15.76892;11.97166;12.25565;10.41192;11.73464;14.0721;13.12927;12.77959;10.26852;9.38283;11.14968;10.68993;10.63375;11.77665;11.70455;11.98138;10.15068;10.94754;11.0013;10.07911;10.22957;12.09954;10.62918;9.86271;10.38961;11.06891;11.55257;10.28991;12.46049;12.13161;13.53975;12.55338;10.09843;10.19765;11.97448;11.15119;12.43183;10.38532;9.24771;11.737;11.76954;9.00975;10.13337;12.34521;12.46639;10.21492;10.63702;13.51524;13.58479;12.04665;11.59822;12.74695;14.91859;9.60809;10.71917;11.97472;11.79176;10.02552;9.30767;12.78266;13.84812;13.15583;12.10733;13.39588;16.31636;9.87056;13.91151;14.77542;14.3281;15.56391;12.70862;12.78195;15.88876;20.83545;11.91293;23.46909;12.90916;17.52912;13.9784;12.60009;16.08228;14.89891;19.69195;12.95406;19.17769;17.16682;16.61217;13.50297;12.3085;12.67942;13.21538;11.57708;12.34291;12.37598;11.31945;14.67831;22.48203;16.57927;14.7282;14.72979;18.35461;16.65055;13.75284;23.99185;23.63415;29.00783;15.8329;17.17625;21.24451;20.33416;21.30322;19.23353;23.85727;35.06611;12.92704;11.78836;13.85012;14.15307;15.26639;13.29276;11.51468;11.82482;15.16768;14.97963;14.6014;14.14291;12.82859;18.75564;15.8923;15.23147;18.64508;14.15199;16.34495;15.56464;20.27605;19.63606;18.22518;18.02694;20.51999;17.61095;18.65194;20.519;17.04575;20.41304;23.63544;25.69901;24.43485;23.77197;29.50702;26.24374;22.08897;27.87795;32.65472;38.58014;31.08301 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;. 9;9;12;7;12;12;12;10;13;9;12;7;8;8;8;12;7;7;8;9;12;5;10;10;12;12;9;10;11;7;8;8;8;9;8;9;7;11;6;9;9;9;10;7;12;12;9;9;7;8;9;20 8;8;11;6;11;11;11;9;12;8;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;8;6;7;8;20 8;8;11;6;11;11;11;9;12;8;11;6;7;7;7;11;6;6;7;8;11;4;9;9;11;11;8;9;10;6;7;7;7;8;7;8;6;10;5;8;8;8;9;6;11;11;8;8;6;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6KEP_A:ASN.107-.;6KEP_A:LEU.110-.;6KEP_A:PHE.111-.;6KEP_A:CYS.113-.;6KEP_A:PHE.115-.;6KEP_A:ARG.118-.;6KEP_A:ARG.119-.;6KEP_A:LYS.143-.;6KEP_B:TYR.17-.;6KEP_B:ASP.18-.;6KEP_B:ARG.20-.;6KEP_B:SER.21-.;6KEP_B:PRO.22-.;6KEP_B:PRO.23-.;6KEP_B:VAL.24-.;6KEP_B:ARG.25-.;6KEP_B:SER.26-.;6KEP_B:CYS.27-.;6KEP_B:VAL.43-.;6KEP_B:LEU.45-.;6KEP_B:PHE.46-.;6KEP_B:GLY.48-.;6KEP_B:GLU.49-.;6KEP_B:GLN.50-.;6KEP_B:PHE.51-.;6KEP_B:PHE.55-.;6KEP_B:ASN.59-.;6KEP_B:GLN.61-.;6KEP_B:HIS.62-.;6KEP_B:SER.63-.;6KEP_B:VAL.64-.;6KEP_B:PRO.65-.;6KEP_B:THR.66-.;6KEP_B:LEU.74-.;6KEP_B:THR.75-.;6KEP_B:ASP.76-.;6KEP_B:SER.77-.;6KEP_B:HIS.78-.;6KEP_B:ALA.79-.;6KEP_B:ILE.80-.;6KEP_B:LEU.81-.;6KEP_B:LEU.109-.;6KEP_B:GLU.112-.;6KEP_B:CYS.113-.;6KEP_B:PHE.117-.;6KEP_B:ARG.118-.;6KEP_B:ASP.120-.;6KEP_B:MET.124-.;6KEP_B:SER.172-.;6KEP_B:THR.176-.;6KEP_B:LEU.215-.;6KEP_F:EST..-. 0.0 0.0 4.0 0.0 0.0 False False E . 2.0 20.0 20.0 4.0 False 14.06461;10.55159;11.32959;11.9701;12.39669;15.36478;13.5428;14.09756;17.1303;14.12662;14.55567;13.06362;14.88005;16.66644;15.55977;16.84941;14.43161;16.94967;19.88755;22.04956 14.06460952758789;10.551589965820312;11.32958984375;11.970099449157715;12.396689414978027;15.36478042602539;13.542799949645996;14.097559928894043;17.130300521850586;14.126620292663574;14.555669784545898;13.063620567321777;14.880049705505371;16.666440963745117;15.559769630432129;16.849411010742188;14.431609153747559;16.94967269897461;19.887548446655273;22.049560546875 12.893549919128418;12.833040237426758;12.72422981262207;12.72422981262207;12.781949996948242;13.358341217041016;13.343609809875488;14.48618459701538;15.030675411224365;14.440959930419922;15.372810363769531;16.413225173950195;15.164210796356201;14.62527084350586;14.775774955749512;16.94967269897461;16.911176681518555;16.8726806640625;17.005298614501953;16.911176681518555 False 20.0 20.0 0.0 0.3426036834716797 1.3301618099212646 1.55 0.1818 0.1608 1.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.3 0.9 4396.0 0.9579510322103436 21.72269525697232 18.26725959777832 1.55 1.55 2.80 6KEP True 0.0209999999999999 False False 6KEP_GSH_E 6kep 2019-07-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 1.55 6kep__1__1.A_1.B__1.E_1.F 6kep 1 holo 41 20 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.E;1.F BA;BA 2;3 6kep__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -21.077849999999998;-5.239700000000001;-20.52735 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_117_type:hydrophobic_contacts;1.B_112_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_78_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.A;1.B AA;BA 1;1 239;239 Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0;Pfam__PF02798,Pfam__PF13410,UniProt__Q7JYX0 1.H;1.F;1.G BA;BA;AA 4;3;4 1.B_64_53;1.B_112_101;1.B_78_67;1.B_62_51;1.B_76_65;1.B_77_66;1.B_117_106;1.B_50_39;1.A_114_103 1.A_110_99;1.A_114_103;1.A_118_107;1.B_20_9;1.B_21_10;1.B_22_11;1.B_23_12;1.B_45_34;1.B_50_39;1.B_51_40;1.B_61_50;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_113_102;1.B_117_106;1.B_121_110 15.0 1.92 18.0 1.53 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.59'] ['18.85'] ['0.20'] ['4.39'] ['133.78'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.15', '5.00'] ['1.45', '1.44'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '372', '34', '303'] ['113.84', '113.04', '114.19', '112.74'] ['2.33', '2.23', '1.12', '3.47'] ['3.75', '0.20', '0.18', '0.26'] ['-3.37', '-2.46', '-2.61', '2.32'] ['105.98', '107.53', '111.27', '120.81'] Some GSH -1552626 257 5H5L__C__GSH 0.96 0.107 24.46 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.072;0.105;0.103;0.135;0.107;0.091;0.116;0.089;0.088;0.102;0.294;0.132;0.085;0.092;0.073;0.08;0.09;0.125;0.092;0.066;0.107;0.08;0.077;0.089;0.092;0.098;0.077;0.084;0.139;0.178;0.321;0.088;0.085;0.118;0.1;0.088;0.087;0.088;0.088;0.075;0.2;0.193 -0.656;0.048;-0.049;0.694;0.102;-0.198;0.085;-0.234;-0.324;-0.228;2.514;0.81;-0.38;-0.787;-0.636;-0.525;-0.216;-0.054;-0.36;-0.736;-0.027;-0.753;-0.575;-0.323;-0.204;-0.32;-0.624;-0.737;0.536;1.691;2.932;-0.342;-0.616;0.299;-0.108;-0.493;-0.362;-0.442;-0.493;-0.698;nan;nan 0.96;0.935;0.939;0.927;0.936;0.976;0.901;0.958;0.961;0.969;0.853;0.955;0.953;0.958;0.964;0.972;0.961;0.946;0.959;0.977;0.938;0.977;0.971;0.979;0.984;0.979;0.977;0.963;0.903;0.849;0.696;0.975;0.971;0.959;0.963;0.958;0.983;0.975;0.967;0.98;0.743;0.788 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.46;17.1;17.28;17.93;23.35;24.62;23.07;20.35;19.76;23.29;20.64;15.42;18.19;16.31;22.24;21.33;22.1;21.45;23.69;19.54;25.32;24.68;24.59;26.88;25.37;33.13;23.03;33.45;24.32;31.1;28.49;26.6;30.17;19.89;23.01;30.89;31.15;30.08;32.88;33.09;31.25;23.93;27.21;30.94;22.72;22.74;22.13;27.69;25.73;21.22;19.09;25.13;19.44;23.28;23.34;29.53;23.36;29.4;18.2;16.37;15.83;16.73;14.57;16.63;15.78;17.48;14.62;20.28;21.73;16.36;14.54;15.03;15.37;10.21;13.07;18.1;16.08;35.85;49.81;49.43;39.5;57.3;74.16;75.4;78.91;79.02;78.35;76.0;33.08;34.89;35.25;32.08;31.77;30.88;33.2;28.44;37.77;29.71;26.28;25.53;24.5;25.65;30.47;35.4;28.76;42.43;33.67;35.5;38.89;24.98;29.81;31.13;27.85;26.6;23.28;28.35;31.75;33.49;24.17;27.3;26.21;26.84;29.64;23.61;21.01;23.92;26.09;21.18;26.16;25.49;21.87;18.27;25.17;16.2;23.4;23.17;20.51;22.63;26.59;27.09;20.36;19.12;16.76;20.36;20.66;23.85;31.92;48.22;47.02;64.38;17.58;19.56;17.75;18.3;19.13;15.86;22.94;19.1;15.84;17.32;16.53;15.1;13.95;13.61;18.11;21.75;18.24;21.35;19.87;20.11;22.8;11.74;13.6;12.96;13.7;12.65;13.07;16.03;15.39;15.91;10.23;10.85;11.96;13.25;14.88;15.96;8.56;11.14;10.44;10.31;18.32;15.42;14.34;11.01;11.03;14.98;10.82;9.86;10.14;9.89;9.8;9.34;14.08;13.14;12.63;18.88;14.96;9.47;11.76;15.3;11.67;19.37;16.56;20.09;16.69;27.73;30.96;25.26;22.39;28.89;31.08;31.92;29.79;32.92;28.96;42.8;48.42;46.3;43.88;52.55;54.41;48.81;50.1;50.29;50.71;46.48;50.99;51.81;49.95;47.01;51.63;47.92;63.31;69.09;71.46;76.46;67.67;66.53;72.22;85.2;89.83;85.39;89.39;11.97;11.55;10.82;11.03;10.59;9.78;12.22;15.27;14.55;13.84;22.29;14.07;9.54;11.78;16.59;17.31;11.93;13.06;17.85;21.02;23.94;23.84;26.09;24.94;21.85;28.03;24.35;30.8;32.45;28.85;32.44;11.03;11.69;11.97;14.59;17.49;19.1;13.62;10.7;9.61;13.09;12.03;9.35;15.37;13.79;17.65;11.72;11.24;12.66;13.06;13.48;12.51;18.0;13.72;13.46;14.23;15.82;12.13;21.25;18.69;22.35;11.77;15.33;20.21;19.17;14.4;24.97;17.03;20.59;16.34;14.2;17.61;18.98;15.02;15.44;21.63;16.48;23.6;26.09;21.04;47.63;50.03;45.26;50.47;52.78;54.83;53.1;53.65;51.54;59.29;59.72 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;6;5;9;5;8;9;12;15;8;10;8;13;5;10;8;8;8;10;7;8;6;9;9;12;7;12;12;13;9;12;8;9;8;9;9;12;7;4 7;12;11;11;5;4;8;4;7;8;11;14;7;9;7;12;4;9;7;7;7;9;6;7;5;8;8;11;6;11;11;12;8;11;7;8;7;8;8;11;7;4 7;12;11;11;5;4;8;4;7;8;11;14;7;9;7;12;4;9;7;7;7;9;6;7;5;8;8;11;6;11;11;12;8;11;7;8;7;8;8;11;7;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5H5L_A:THR.7-.;5H5L_A:TYR.8-.;5H5L_A:PHE.9-.;5H5L_A:PHE.11-.;5H5L_A:ALA.12-.;5H5L_A:GLY.13-.;5H5L_A:LEU.14-.;5H5L_A:GLY.15-.;5H5L_A:PRO.17-.;5H5L_A:ILE.18-.;5H5L_A:ARG.36-.;5H5L_A:TRP.39-.;5H5L_A:PRO.40-.;5H5L_A:LYS.43-.;5H5L_A:THR.46-.;5H5L_A:TYR.48-.;5H5L_A:GLY.49-.;5H5L_A:GLN.50-.;5H5L_A:VAL.51-.;5H5L_A:PRO.52-.;5H5L_A:VAL.53-.;5H5L_A:GLN.63-.;5H5L_A:SER.64-.;5H5L_A:THR.65-.;5H5L_A:ALA.66-.;5H5L_A:ILE.67-.;5H5L_A:ASN.96-.;5H5L_A:ARG.99-.;5H5L_A:SER.103-.;5H5L_A:PHE.106-.;5H5L_A:ARG.107-.;5H5L_A:TYR.155-.;5H5L_A:ILE.159-.;5H5L_A:PHE.162-.;5H5L_B:THR.90-.;5H5L_B:ASP.93-.;5H5L_B:THR.94-.;5H5L_B:ASN.96-.;5H5L_B:ASP.97-.;5H5L_B:PHE.98-.;5H5L_D:PEG..-.;5H5L_F:EDO..-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 19.03;17.32;21.5;16.99;17.7;18.27;25.13;26.62;24.04;25.4;26.08;28.86;23.43;21.85;25.51;27.18;32.64;31.5;29.56;30.51 19.030000686645508;17.31999969482422;21.5;16.989999771118164;17.700000762939453;18.270000457763672;25.130001068115234;26.6200008392334;24.040000915527344;25.399999618530273;26.079999923706055;28.85999870300293;23.43000030517578;21.849998474121094;25.510000228881836;27.18000030517578;32.63999938964844;31.5;29.559999465942383;30.510000228881836 17.010000228881836;18.270000457763672;18.270000457763672;18.235000610351562;17.75;21.329999923706055;21.849998474121094;23.849998474121094;25.454999923706055;23.94499969482422;25.510000228881836;25.649999618530273;25.130001068115234;25.344999313354492;25.38499927520752;26.8799991607666;28.349998474121094;27.514999389648438;30.469999313354492;27.18000030517578 False 20.0 20.0 0.0 0.2412691116333007 1.0026216506958008 2.0 0.238 0.1731 2.58 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.81 3.29 3604.0 1.0433045529757714 30.19010847273504 26.394999504089355 1.999 2.0 ? 5H5L True 0.0648999999999999 False False 5H5L_GSH_C 5h5l 2016-11-07 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.999 5h5l__1__1.A_1.B__1.C_1.D 5h5l 1 artifact 34 21 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.C;1.D A;A 2;3 5h5l__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 3.4291000000000005;9.223400000000002;-11.872449999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 17 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_99_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_155_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_155_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.D;1.J;1.I A;B;A 3;5;5 1.A_65_63;1.A_63_61;1.A_14_12;1.A_50_48;1.A_64_62;1.A_155_151;1.A_51_49;1.A_99_97;1.A_43_41;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_36_34;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_99_97;1.A_103_101;1.A_107_105;1.A_155_151;1.B_93_91;1.B_97_95 15.0 2.2 18.0 1.36 23.0 ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '10000', '1901', '10000', '1637'] ['1.51', '1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.13', '-2.36', '5.57', '-2.30', '5.50'] ['1.55', '1.18', '1.45', '1.18', '1.45'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['29', '34', '85', '303'] ['113.84', '111.28', '109.76', '112.74'] ['2.33', '1.43', '2.06', '3.47'] ['2.81', '1.66', '0.05', '0.20'] ['-2.96', '-2.84', '-2.35', '2.30'] ['106.93', '107.23', '104.91', '120.74'] Fail GSH -1552628 259 5H5L__E__GSH 0.948 0.122 30.95 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.079;0.088;0.105;0.077;0.064;0.088;0.097;0.154;0.146;0.128;0.063;0.083;0.082;0.087;0.085;0.237;0.142;0.185;0.089;0.109;0.095;0.071;0.1;0.092;0.078;0.099;0.089;0.115;0.095;0.069;0.089;0.088;0.129;0.12;0.297;0.081;0.117;0.194 -0.519;-0.493;-0.01;-0.624;-0.876;-0.397;-0.135;1.135;0.949;0.53;-0.698;-0.653;-0.359;-0.343;-0.616;1.632;1.06;1.493;-0.831;0.068;-0.181;-0.555;-0.443;-0.36;-0.511;-0.204;-0.613;0.106;-0.205;-0.672;-0.525;-0.442;-0.04;0.195;2.56;-0.502;0.114;2.063 0.984;0.974;0.985;0.977;0.975;0.97;0.956;0.899;0.919;0.964;0.971;0.961;0.965;0.971;0.973;0.779;0.902;0.902;0.944;0.944;0.962;0.97;0.961;0.955;0.975;0.963;0.976;0.975;0.986;0.987;0.982;0.975;0.897;0.925;0.763;0.973;0.963;0.879 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.47;11.68;13.05;9.4;17.11;19.18;14.62;9.83;13.49;11.98;11.47;13.29;19.22;17.27;24.71;11.98;14.87;14.11;13.9;11.23;16.68;17.28;14.96;9.47;11.76;15.3;11.67;19.37;16.56;20.09;14.69;15.36;18.91;19.0;14.67;22.11;18.52;19.98;18.43;19.1;20.19;22.78;19.06;20.21;19.6;16.64;15.77;29.01;20.36;17.42;26.96;27.8;31.04;23.49;28.04;23.62;26.66;23.07;23.1;28.51;29.23;28.14;31.93;36.37;27.49;32.26;37.24;38.98;40.75;42.12;44.56;39.64;35.54;37.65;38.11;32.64;38.66;38.72;36.97;44.88;41.4;45.2;44.21;33.34;31.63;32.54;30.41;39.09;26.6;33.62;32.0;23.08;28.13;24.15;24.5;20.31;26.62;25.4;28.75;33.87;23.72;24.19;16.62;19.15;14.53;14.43;18.79;16.48;18.61;23.81;15.46;15.45;17.1;16.14;17.88;18.28;15.21;15.92;14.56;54.75;55.8;58.26;50.8;64.49;79.26;87.95;87.59;90.34;91.46;80.42;50.29;50.22;47.82;49.59;45.11;42.63;41.8;32.34;42.51;37.87;32.94;32.2;41.53;29.63;54.45;58.78;48.62;52.5;58.33;56.44;59.1;33.25;33.47;34.36;28.78;34.33;30.41;34.18;34.5;36.45;27.86;22.26;28.71;26.12;23.54;26.04;30.1;20.51;22.22;22.82;25.46;26.14;25.0;21.96;24.12;17.1;17.2;20.11;21.47;28.2;28.76;34.27;23.18;28.83;28.62;21.66;21.77;34.52;34.33;43.94;31.0;48.58;18.84;23.1;22.89;21.62;27.26;22.4;22.87;19.27;17.25;23.95;18.52;17.88;18.1;19.34;15.22;14.84;15.93;23.93;19.11;21.29;21.75;11.62;15.44;10.65;10.89;10.67;16.23;18.87;12.75;17.92;12.14;12.87;14.91;11.99;16.13;16.45;10.92;9.76;9.82;10.57;16.0;17.06;15.22;10.73;10.43;9.92;7.78;11.45;11.62;12.59;10.83;11.43;13.33;12.69;11.25;17.15;13.72;13.46;14.23;15.82;12.13;21.25;18.69;22.35;15.66;24.2;26.7;25.44;29.89;28.36;34.51;37.18;36.4;42.38;30.1;28.82;34.2;33.92;35.45;33.02;35.58;44.84;49.94;52.0;59.25;62.74;75.95;80.81;91.68;98.03;84.93;97.43;14.49;13.25;13.67;16.56;11.1;13.52;15.18;14.18;16.19;18.09;15.74;18.24;14.53;15.54;26.27;24.96;20.76;21.17;23.94;27.09;39.31;40.76;40.38;42.1;51.6;53.24;52.82;52.29;56.55;55.7;56.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;. 8;9;8;9;9;12;13;12;12;6;5;9;5;8;9;12;15;8;10;8;13;5;10;8;8;8;10;7;8;6;9;9;12;7;12;13;9;12 7;8;7;8;8;11;12;11;11;5;4;8;4;7;8;11;14;7;9;7;12;4;9;7;7;7;9;6;7;5;8;8;11;6;11;12;8;11 7;8;7;8;8;11;12;11;11;5;4;8;4;7;8;11;14;7;9;7;12;4;9;7;7;7;9;6;7;5;8;8;11;6;11;12;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5H5L_A:THR.90-.;5H5L_A:ASP.93-.;5H5L_A:THR.94-.;5H5L_A:ASN.96-.;5H5L_A:ASP.97-.;5H5L_A:PHE.98-.;5H5L_B:TYR.8-.;5H5L_B:PHE.9-.;5H5L_B:PHE.11-.;5H5L_B:ALA.12-.;5H5L_B:GLY.13-.;5H5L_B:LEU.14-.;5H5L_B:GLY.15-.;5H5L_B:PRO.17-.;5H5L_B:ILE.18-.;5H5L_B:ARG.36-.;5H5L_B:TRP.39-.;5H5L_B:PRO.40-.;5H5L_B:LYS.43-.;5H5L_B:THR.46-.;5H5L_B:TYR.48-.;5H5L_B:GLY.49-.;5H5L_B:GLN.50-.;5H5L_B:VAL.51-.;5H5L_B:PRO.52-.;5H5L_B:VAL.53-.;5H5L_B:GLN.63-.;5H5L_B:SER.64-.;5H5L_B:THR.65-.;5H5L_B:ALA.66-.;5H5L_B:ILE.67-.;5H5L_B:ASN.96-.;5H5L_B:ARG.99-.;5H5L_B:SER.103-.;5H5L_B:ARG.107-.;5H5L_B:TYR.155-.;5H5L_B:ILE.159-.;5H5L_B:PHE.162-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 21.87;21.45;17.77;19.57;15.85;20.78;23.51;33.39;27.73;34.88;37.04;30.55;29.65;35.62;37.23;40.18;42.21;41.3;42.63;45.76 21.869998931884766;21.44999885559082;17.770000457763672;19.56999969482422;15.850000381469727;20.780000686645508;23.510000228881836;33.38999938964844;27.73000144958496;34.880001068115234;37.040000915527344;30.549999237060547;29.649999618530273;35.619998931884766;37.22999954223633;40.18000030517578;42.209999084472656;41.29999923706055;42.62999725341797;45.76000213623047 18.610000610351562;20.380000114440918;19.979999542236328;19.270000457763672;20.545000076293945;22.140000343322754;23.140000343322754;26.940000534057617;28.789999961853027;28.130001068115234;30.549999237060547;32.30000114440918;30.40999984741211;30.09999942779541;29.649999618530273;34.32999801635742;34.510000228881836;34.43000030517578;34.5;34.70000076293945 False 20.0 20.0 0.0 0.2196531295776367 1.0026216506958008 2.0 0.238 0.1731 2.58 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.81 3.29 3604.0 1.0433045529757714 30.19010847273504 26.394999504089355 1.999 2.0 ? 5H5L True 0.0648999999999999 False False 5H5L_GSH_E 5h5l 2016-11-07 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.999 5h5l__1__1.A_1.B__1.E 5h5l 1 artifact 20 15 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.E B 2 5h5l__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -14.6929;2.07305;-3.8673500000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 20 15 1.B_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_99_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_107_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_14_type:hydrophobic_contacts;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF14497,Pfam__PF02798,UniProt__J9Q529 1.J;1.I B;A 5;5 1.B_99_97;1.B_107_105;1.B_39_37;1.B_63_61;1.B_50_48;1.B_65_63;1.B_43_41;1.B_14_12;1.B_51_49;1.B_64_62;1.A_97_95 1.A_93_91;1.A_97_95;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_43_41;1.B_49_47;1.B_50_48;1.B_51_49;1.B_52_50;1.B_62_60;1.B_63_61;1.B_64_62;1.B_65_63;1.B_99_97;1.B_107_105;1.B_155_153 15.0 2.36 18.0 1.47 23.0 ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '10000', '1901', '10000', '1637'] ['1.51', '1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01', '0.00', '0.00'] ['2.84', '-2.17', '6.10', '-2.22', '5.61'] ['1.56', '1.18', '1.47', '1.19', '1.45'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '7200', '29', '34', '34'] ['113.38', '124.09', '113.84', '111.28', '114.19'] ['3.41', '2.27', '2.33', '1.43', '1.12'] ['0.04', '0.00', '2.24', '1.56', '0.17'] ['2.25', '-2.00', '-2.72', '-2.77', '-2.91'] ['121.05', '119.54', '107.50', '107.33', '110.92'] Fail GSH -1558603 137 5T36__C__GSH 0.99 0.077 9.75 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.102;0.079;0.09;0.087;0.089;0.085;0.088;0.091;0.086;0.093;0.096;0.088;0.081;0.072;0.086;0.081;0.075;0.08;0.086;0.08;0.071;0.08;0.107 -0.246;-0.483;0.033;-0.344;0.164;-0.081;-0.084;-0.113;-0.494;0.221;-0.189;-0.022;0.012;-0.313;-0.076;-0.448;-0.261;-0.18;0.055;-0.018;-0.302;-0.438;nan 0.949;0.986;0.978;0.981;0.989;0.988;0.983;0.987;0.985;0.97;0.985;0.982;0.982;0.97;0.978;0.984;0.984;0.982;0.972;0.984;0.977;0.984;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.23;10.39;9.72;9.09;11.59;14.41;19.28;22.62;21.73;9.35;9.44;9.22;9.2;9.86;10.68;11.7;10.96;11.18;10.97;11.96;8.9;8.41;7.5;9.16;9.91;12.07;13.09;15.8;7.2;7.15;7.0;8.16;7.85;8.63;9.33;9.66;10.66;10.79;12.43;7.68;7.13;7.25;7.93;8.0;7.0;6.98;6.89;8.1;7.79;7.86;7.56;8.59;8.34;8.84;6.68;6.16;6.88;7.85;6.53;6.93;7.94;8.55;6.77;7.17;7.15;7.74;7.8;8.45;8.55;10.06;7.17;7.59;8.01;9.34;7.62;8.46;8.99;9.25;9.64;7.29;7.81;6.96;8.23;7.27;8.28;8.93;8.7;8.18;8.4;9.22;7.72;8.14;8.92;7.9;7.44;8.03;8.81;9.27;8.59;8.64;9.59;8.3;8.13;7.99;8.15;7.75;8.45;9.93;9.12;9.88;10.86;9.28;8.8;9.43;9.36;9.15;8.51;8.18;9.01;14.27;13.37;13.02;13.19;13.83;15.47;14.68;11.98;11.85;11.43;11.34;12.08;13.15;12.69;15.31;10.87;10.02;10.13;10.93;9.76;9.94;10.53;10.79;10.12;10.39;11.48;9.99;11.16;11.66;11.8;12.55;13.98;11.34;11.46;10.48;11.53;12.04;13.7;14.26;10.42;10.33;10.12;10.54;10.52;11.44;12.02;9.56;9.62;9.7;10.14;9.36;9.54;10.41;11.52;10.16;12.41;11.96;15.53;10.47;11.53;11.5;12.37;12.43;13.92;14.48;9.67;9.68;10.24;10.68;9.47;9.7;10.39;11.82;13.34;24.58;20.91;25.5;20.85;23.23;21.35;20.2;21.02;21.24;21.88;23.39;20.79;20.72;21.45;21.47;22.31;23.76;21.94;22.16;22.23;23.09;20.75;21.89;20.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T36_A:GLU.68-.;5T36_A:ARG.69-.;5T36_A:LEU.71-.;5T36_A:ARG.72-.;5T36_A:ALA.73-.;5T36_A:HIS.74-.;5T36_A:ASN.76-.;5T36_A:ASP.77-.;5T36_A:GLU.79-.;5T36_A:THR.80-.;5T36_A:ARG.112-.;5T36_A:HIS.115-.;5T36_A:TYR.119-.;5T36_A:PRO.126-.;5T36_A:ILE.127-.;5T36_A:ARG.128-.;5T36_A:SER.129-.;5T36_A:VAL.130-.;5T36_A:THR.131-.;5T36_A:TYR.132-.;5T36_A:THR.133-.;5T36_A:GLN.136-.;5T36_B:755..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.25;8.48;10.5;12.03;11.09;9.37;9.21;9.05;9.86;8.44;8.11;8.47;9.87;10.16;13.01;7.39;9.16;10.01;10.48;9.98 10.25;8.479999542236328;10.5;12.029999732971191;11.09000015258789;9.369999885559082;9.210000038146973;9.050000190734863;9.860000610351562;8.4399995803833;8.110000610351562;8.469999313354492;9.869999885559082;10.160000801086426;13.010000228881836;7.390000343322754;9.160000801086426;10.010000228881836;10.479999542236328;9.979999542236328 9.069999694824219;9.454999923706055;9.750000476837158;10.160000801086426;9.349999904632568;9.994999885559082;10.34499979019165;10.160000801086426;9.590000629425049;10.279999732971191;10.160000801086426;9.984999656677246;9.934999465942383;10.489999771118164;11.09000015258789;9.865000247955322;9.484999656677246;9.050000190734863;8.805000305175781;9.069999694824219 False 20.0 20.0 0.0 0.1120038032531738 0.4779860973358154 1.4 0.1948 0.1836 1.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.75 5.44 1371.0 1.2826904408416826 16.5658621548534 12.800000190734863 1.4 1.4 1.8 5T36 True 0.0111999999999999 False True 5T36_GSH_C 5t36 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.4 5t36__1__1.A_2.A__1.B_1.C 5t36 1 holo 42 18 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 5t36__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.02335;8.8036;30.075199999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.G;1.B A;A 6;2 1.A_79_71;1.A_76_68;1.A_132_124;1.A_119_111;1.A_128_120;2.A_40_32;2.A_74_66 1.A_72_64;1.A_73_65;1.A_75_67;1.A_76_68;1.A_79_71;1.A_80_72;1.A_115_107;1.A_119_111;1.A_128_120;1.A_129_121;1.A_132_124;1.A_133_125;2.A_32_24;2.A_33_25;2.A_34_26;2.A_36_28;2.A_37_29;2.A_40_32;2.A_47_39;2.A_48_40;2.A_51_43;2.A_67_59;2.A_71_63;2.A_74_66 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.93'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.07', '0.02', '0.18'] ['2.24', '-2.37', '2.12'] ['121.02', '118.70', '120.09'] Pass GSH -1558607 141 5T36__C__GSH 0.99 0.077 9.75 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.102;0.079;0.09;0.087;0.089;0.085;0.088;0.091;0.086;0.093;0.096;0.088;0.081;0.072;0.086;0.081;0.075;0.08;0.086;0.08;0.071;0.08;0.107 -0.246;-0.483;0.033;-0.344;0.164;-0.081;-0.084;-0.113;-0.494;0.221;-0.189;-0.022;0.012;-0.313;-0.076;-0.448;-0.261;-0.18;0.055;-0.018;-0.302;-0.438;nan 0.949;0.986;0.978;0.981;0.989;0.988;0.983;0.987;0.985;0.97;0.985;0.982;0.982;0.97;0.978;0.984;0.984;0.982;0.972;0.984;0.977;0.984;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.23;10.39;9.72;9.09;11.59;14.41;19.28;22.62;21.73;9.35;9.44;9.22;9.2;9.86;10.68;11.7;10.96;11.18;10.97;11.96;8.9;8.41;7.5;9.16;9.91;12.07;13.09;15.8;7.2;7.15;7.0;8.16;7.85;8.63;9.33;9.66;10.66;10.79;12.43;7.68;7.13;7.25;7.93;8.0;7.0;6.98;6.89;8.1;7.79;7.86;7.56;8.59;8.34;8.84;6.68;6.16;6.88;7.85;6.53;6.93;7.94;8.55;6.77;7.17;7.15;7.74;7.8;8.45;8.55;10.06;7.17;7.59;8.01;9.34;7.62;8.46;8.99;9.25;9.64;7.29;7.81;6.96;8.23;7.27;8.28;8.93;8.7;8.18;8.4;9.22;7.72;8.14;8.92;7.9;7.44;8.03;8.81;9.27;8.59;8.64;9.59;8.3;8.13;7.99;8.15;7.75;8.45;9.93;9.12;9.88;10.86;9.28;8.8;9.43;9.36;9.15;8.51;8.18;9.01;14.27;13.37;13.02;13.19;13.83;15.47;14.68;11.98;11.85;11.43;11.34;12.08;13.15;12.69;15.31;10.87;10.02;10.13;10.93;9.76;9.94;10.53;10.79;10.12;10.39;11.48;9.99;11.16;11.66;11.8;12.55;13.98;11.34;11.46;10.48;11.53;12.04;13.7;14.26;10.42;10.33;10.12;10.54;10.52;11.44;12.02;9.56;9.62;9.7;10.14;9.36;9.54;10.41;11.52;10.16;12.41;11.96;15.53;10.47;11.53;11.5;12.37;12.43;13.92;14.48;9.67;9.68;10.24;10.68;9.47;9.7;10.39;11.82;13.34;24.58;20.91;25.5;20.85;23.23;21.35;20.2;21.02;21.24;21.88;23.39;20.79;20.72;21.45;21.47;22.31;23.76;21.94;22.16;22.23;23.09;20.75;21.89;20.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T36_A:GLU.68-.;5T36_A:ARG.69-.;5T36_A:LEU.71-.;5T36_A:ARG.72-.;5T36_A:ALA.73-.;5T36_A:HIS.74-.;5T36_A:ASN.76-.;5T36_A:ASP.77-.;5T36_A:GLU.79-.;5T36_A:THR.80-.;5T36_A:ARG.112-.;5T36_A:HIS.115-.;5T36_A:TYR.119-.;5T36_A:PRO.126-.;5T36_A:ILE.127-.;5T36_A:ARG.128-.;5T36_A:SER.129-.;5T36_A:VAL.130-.;5T36_A:THR.131-.;5T36_A:TYR.132-.;5T36_A:THR.133-.;5T36_A:GLN.136-.;5T36_B:755..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.25;8.48;10.5;12.03;11.09;9.37;9.21;9.05;9.86;8.44;8.11;8.47;9.87;10.16;13.01;7.39;9.16;10.01;10.48;9.98 10.25;8.479999542236328;10.5;12.029999732971191;11.09000015258789;9.369999885559082;9.210000038146973;9.050000190734863;9.860000610351562;8.4399995803833;8.110000610351562;8.469999313354492;9.869999885559082;10.160000801086426;13.010000228881836;7.390000343322754;9.160000801086426;10.010000228881836;10.479999542236328;9.979999542236328 9.069999694824219;9.454999923706055;9.750000476837158;10.160000801086426;9.349999904632568;9.994999885559082;10.34499979019165;10.160000801086426;9.590000629425049;10.279999732971191;10.160000801086426;9.984999656677246;9.934999465942383;10.489999771118164;11.09000015258789;9.865000247955322;9.484999656677246;9.050000190734863;8.805000305175781;9.069999694824219 False 20.0 20.0 0.0 0.1120038032531738 0.4779860973358154 1.4 0.1948 0.1836 1.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.75 5.44 1371.0 1.2826904408416826 16.5658621548534 12.800000190734863 1.4 1.4 1.8 5T36 True 0.0111999999999999 False True 5T36_GSH_C 5t36 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.4 5t36__1__2.A_3.A__2.B_2.C 5t36 1 holo 42 18 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 5t36__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.635749999999998;2.5466500000000005;30.075199999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.G A;A 2;6 2.A_128_120;2.A_132_124;2.A_79_71;2.A_76_68;2.A_119_111;3.A_74_66;3.A_40_32 2.A_72_64;2.A_73_65;2.A_75_67;2.A_76_68;2.A_79_71;2.A_80_72;2.A_115_107;2.A_119_111;2.A_128_120;2.A_129_121;2.A_132_124;2.A_133_125;3.A_32_24;3.A_33_25;3.A_34_26;3.A_36_28;3.A_37_29;3.A_40_32;3.A_47_39;3.A_48_40;3.A_51_43;3.A_67_59;3.A_71_63;3.A_74_66 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.93'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.07', '0.02', '0.18'] ['2.24', '-2.37', '2.12'] ['121.02', '118.70', '120.09'] Pass GSH -1558611 145 5T36__C__GSH 0.99 0.077 9.75 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.102;0.079;0.09;0.087;0.089;0.085;0.088;0.091;0.086;0.093;0.096;0.088;0.081;0.072;0.086;0.081;0.075;0.08;0.086;0.08;0.071;0.08;0.107 -0.246;-0.483;0.033;-0.344;0.164;-0.081;-0.084;-0.113;-0.494;0.221;-0.189;-0.022;0.012;-0.313;-0.076;-0.448;-0.261;-0.18;0.055;-0.018;-0.302;-0.438;nan 0.949;0.986;0.978;0.981;0.989;0.988;0.983;0.987;0.985;0.97;0.985;0.982;0.982;0.97;0.978;0.984;0.984;0.982;0.972;0.984;0.977;0.984;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.23;10.39;9.72;9.09;11.59;14.41;19.28;22.62;21.73;9.35;9.44;9.22;9.2;9.86;10.68;11.7;10.96;11.18;10.97;11.96;8.9;8.41;7.5;9.16;9.91;12.07;13.09;15.8;7.2;7.15;7.0;8.16;7.85;8.63;9.33;9.66;10.66;10.79;12.43;7.68;7.13;7.25;7.93;8.0;7.0;6.98;6.89;8.1;7.79;7.86;7.56;8.59;8.34;8.84;6.68;6.16;6.88;7.85;6.53;6.93;7.94;8.55;6.77;7.17;7.15;7.74;7.8;8.45;8.55;10.06;7.17;7.59;8.01;9.34;7.62;8.46;8.99;9.25;9.64;7.29;7.81;6.96;8.23;7.27;8.28;8.93;8.7;8.18;8.4;9.22;7.72;8.14;8.92;7.9;7.44;8.03;8.81;9.27;8.59;8.64;9.59;8.3;8.13;7.99;8.15;7.75;8.45;9.93;9.12;9.88;10.86;9.28;8.8;9.43;9.36;9.15;8.51;8.18;9.01;14.27;13.37;13.02;13.19;13.83;15.47;14.68;11.98;11.85;11.43;11.34;12.08;13.15;12.69;15.31;10.87;10.02;10.13;10.93;9.76;9.94;10.53;10.79;10.12;10.39;11.48;9.99;11.16;11.66;11.8;12.55;13.98;11.34;11.46;10.48;11.53;12.04;13.7;14.26;10.42;10.33;10.12;10.54;10.52;11.44;12.02;9.56;9.62;9.7;10.14;9.36;9.54;10.41;11.52;10.16;12.41;11.96;15.53;10.47;11.53;11.5;12.37;12.43;13.92;14.48;9.67;9.68;10.24;10.68;9.47;9.7;10.39;11.82;13.34;24.58;20.91;25.5;20.85;23.23;21.35;20.2;21.02;21.24;21.88;23.39;20.79;20.72;21.45;21.47;22.31;23.76;21.94;22.16;22.23;23.09;20.75;21.89;20.98 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 9;11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;24 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5T36_A:GLU.68-.;5T36_A:ARG.69-.;5T36_A:LEU.71-.;5T36_A:ARG.72-.;5T36_A:ALA.73-.;5T36_A:HIS.74-.;5T36_A:ASN.76-.;5T36_A:ASP.77-.;5T36_A:GLU.79-.;5T36_A:THR.80-.;5T36_A:ARG.112-.;5T36_A:HIS.115-.;5T36_A:TYR.119-.;5T36_A:PRO.126-.;5T36_A:ILE.127-.;5T36_A:ARG.128-.;5T36_A:SER.129-.;5T36_A:VAL.130-.;5T36_A:THR.131-.;5T36_A:TYR.132-.;5T36_A:THR.133-.;5T36_A:GLN.136-.;5T36_B:755..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 10.25;8.48;10.5;12.03;11.09;9.37;9.21;9.05;9.86;8.44;8.11;8.47;9.87;10.16;13.01;7.39;9.16;10.01;10.48;9.98 10.25;8.479999542236328;10.5;12.029999732971191;11.09000015258789;9.369999885559082;9.210000038146973;9.050000190734863;9.860000610351562;8.4399995803833;8.110000610351562;8.469999313354492;9.869999885559082;10.160000801086426;13.010000228881836;7.390000343322754;9.160000801086426;10.010000228881836;10.479999542236328;9.979999542236328 9.069999694824219;9.454999923706055;9.750000476837158;10.160000801086426;9.349999904632568;9.994999885559082;10.34499979019165;10.160000801086426;9.590000629425049;10.279999732971191;10.160000801086426;9.984999656677246;9.934999465942383;10.489999771118164;11.09000015258789;9.865000247955322;9.484999656677246;9.050000190734863;8.805000305175781;9.069999694824219 False 20.0 20.0 0.0 0.1120038032531738 0.4779860973358154 1.4 0.1948 0.1836 1.52 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.75 5.44 1371.0 1.2826904408416826 16.5658621548534 12.800000190734863 1.4 1.4 1.8 5T36 True 0.0111999999999999 False True 5T36_GSH_C 5t36 2016-08-24 trimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 1.4 5t36__1__1.A_3.A__3.B_3.C 5t36 1 holo 42 18 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 5t36__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.612400000000001;-11.350249999999999;30.075199999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;3.A_132_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.G A;A 2;6 3.A_128_120;3.A_119_111;3.A_79_71;3.A_132_124;3.A_76_68;1.A_40_32;1.A_74_66 1.A_32_24;1.A_33_25;1.A_34_26;1.A_36_28;1.A_37_29;1.A_40_32;1.A_47_39;1.A_48_40;1.A_51_43;1.A_67_59;1.A_71_63;1.A_74_66;3.A_72_64;3.A_73_65;3.A_75_67;3.A_76_68;3.A_79_71;3.A_80_72;3.A_115_107;3.A_119_111;3.A_128_120;3.A_129_121;3.A_132_124;3.A_133_125 15.0 3.02 18.0 1.07 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.72', '8.93'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.07', '0.02', '0.18'] ['2.24', '-2.37', '2.12'] ['121.02', '118.70', '120.09'] Pass GSH -1565590 179 4PUA__B__GSH 0.929 0.092 23.27 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.24;0.308;0.094;0.094;0.102;0.095;0.144;0.088;0.103;0.057;0.079;0.071;0.091;0.107;0.085;0.113;0.119;0.092;0.072;0.079;0.118;0.102;0.085;0.091;0.111;0.086;0.066;0.062;0.073;0.081;0.069;0.092;0.044;0.095;0.072;0.066;0.084;0.18;0.078;0.133;0.077;0.065 2.116;4.923;0.104;0.048;0.123;-0.105;0.469;-0.243;-0.213;-0.757;-0.295;-0.534;0.029;-0.363;-0.326;0.367;0.089;0.048;-0.465;-0.801;0.556;0.173;-0.623;-0.1;-0.045;-0.077;-0.459;-0.617;-0.369;-0.254;-0.597;-0.139;-0.889;0.107;-0.342;-0.459;-0.224;2.474;-0.243;0.935;-0.317;nan 0.702;0.908;0.917;0.921;0.944;0.9;0.886;0.943;0.912;0.973;0.94;0.939;0.922;0.951;0.958;0.906;0.949;0.958;0.968;0.97;0.961;0.93;0.927;0.961;0.943;0.952;0.964;0.96;0.965;0.931;0.958;0.957;0.981;0.976;0.959;0.96;0.958;0.887;0.948;0.898;0.936;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.97;46.73;44.5;44.53;50.38;58.26;67.97;72.39;68.05;37.94;40.18;37.14;33.9;38.95;32.39;32.38;28.53;26.17;35.83;33.96;33.59;32.5;34.07;31.35;33.73;26.46;25.35;26.97;29.05;26.32;28.57;30.52;25.63;25.53;24.44;24.6;26.57;30.24;31.14;27.16;27.06;26.01;26.13;25.91;27.47;29.09;27.0;32.56;24.68;24.86;25.06;25.2;26.19;33.85;39.25;44.1;47.58;48.6;48.53;17.9;16.93;16.87;17.02;16.68;16.35;18.74;16.8;16.85;16.12;18.05;20.86;18.62;21.26;25.97;29.87;29.81;30.43;27.59;19.31;20.07;15.86;16.71;22.35;22.92;22.16;19.18;17.85;18.41;19.45;18.76;18.75;17.21;18.18;17.6;18.57;19.84;16.97;20.24;21.27;20.09;18.24;19.02;19.06;20.15;17.81;15.63;16.96;16.17;16.32;18.03;18.01;17.83;18.38;17.0;15.83;16.85;19.69;16.61;17.37;16.56;18.68;18.02;21.48;20.23;20.7;25.91;34.2;44.62;44.33;16.87;16.11;16.75;17.91;15.56;15.22;18.35;19.42;18.23;18.21;16.86;19.08;20.63;16.42;19.95;20.09;20.65;20.95;21.18;23.38;16.22;16.45;16.31;16.05;17.63;15.19;15.12;13.05;13.71;13.41;14.19;15.61;16.55;17.94;19.86;16.35;17.35;16.75;17.25;17.54;18.46;18.93;18.07;15.46;17.8;17.64;17.15;16.59;15.61;15.2;14.89;16.16;15.36;14.59;16.53;15.92;17.43;20.29;17.79;16.45;18.07;18.78;15.68;20.66;20.49;14.98;16.51;15.48;14.54;17.5;17.83;18.01;21.16;17.71;14.84;16.22;16.1;17.82;17.23;17.83;17.54;15.55;17.16;16.95;19.73;18.67;18.5;20.11;19.82;20.97;20.13;17.17;22.37;19.83;16.69;17.58;18.61;19.08;19.89;22.19;16.51;17.05;16.48;19.38;16.27;16.82;17.94;15.42;18.26;17.66;19.2;16.83;16.44;18.69;17.97;18.1;18.4;21.67;22.19;18.06;19.3;20.77;18.66;19.49;20.67;20.46;22.98;18.77;19.89;19.65;20.06;17.9;21.65;22.09;22.47;20.56;18.79;18.8;18.72;19.21;19.91;21.71;21.69;23.22;20.38;23.86;25.59;26.08;31.57;29.43;35.02;38.61;37.04;45.05;40.92;44.41;47.36;15.47;14.91;17.84;19.44;15.1;14.94;15.16;16.38;15.88;17.72;19.24;19.68;21.38;20.07;28.53;32.84;35.88;35.8;33.81;36.14;37.07;40.17;30.01;31.04;29.24;27.18;32.01;29.94;29.51;32.19;28.41;29.29;30.36;31.42;15.38;16.81;17.24;17.82;21.4;15.68;14.32;14.47;15.75;14.83;15.79;16.05;16.89;15.55;22.7;16.81;18.92;21.27;22.44;19.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;12;8;9;9;12;9;12;8;8;9;5;10;9;9;10;12;7;10;9;8;10;7;10;6;5;6;6;8;12;9;5;5;5;5;11;13;15;9;13;20 9;5;11;7;8;8;11;8;11;7;7;8;4;9;8;8;9;11;6;9;8;7;9;6;9;5;4;5;5;7;11;8;4;4;4;4;10;12;14;8;12;20 9;5;11;7;8;8;11;8;11;7;7;8;4;9;8;8;9;11;6;9;8;7;9;6;9;5;4;5;5;7;11;8;4;4;4;4;10;12;14;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PUA_A:GLN.17-.;4PUA_A:ALA.19-.;4PUA_A:PHE.20-.;4PUA_A:THR.21-.;4PUA_A:LEU.23-.;4PUA_A:ASN.24-.;4PUA_A:ARG.25-.;4PUA_A:LEU.48-.;4PUA_A:ARG.49-.;4PUA_A:THR.50-.;4PUA_A:PRO.51-.;4PUA_A:ASN.52-.;4PUA_A:GLY.53-.;4PUA_A:LYS.55-.;4PUA_A:ILE.80-.;4PUA_A:MET.81-.;4PUA_A:GLN.85-.;4PUA_A:PHE.86-.;4PUA_A:SER.97-.;4PUA_A:LYS.98-.;4PUA_A:ILE.99-.;4PUA_A:PRO.100-.;4PUA_A:GLU.115-.;4PUA_A:SER.116-.;4PUA_A:GLN.148-.;4PUA_A:ALA.149-.;4PUA_A:GLY.150-.;4PUA_A:ALA.151-.;4PUA_A:ALA.152-.;4PUA_A:PRO.153-.;4PUA_A:PHE.154-.;4PUA_A:LEU.155-.;4PUA_A:GLY.156-.;4PUA_A:GLY.157-.;4PUA_A:GLY.158-.;4PUA_A:GLY.160-.;4PUA_A:HIS.161-.;4PUA_A:TYR.165-.;4PUA_A:TRP.213-.;4PUA_A:LEU.222-.;4PUA_A:TYR.223-.;4PUA_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.57;23.26;26.27;30.6;27.17;21.09;20.51;21.21;20.74;19.46;21.79;21.76;21.46;24.13;29.95;19.12;21.16;23.47;24.26;22.38 25.56999969482422;23.260000228881836;26.270000457763672;30.600000381469727;27.170000076293945;21.09000015258789;20.510000228881836;21.21000099182129;20.740001678466797;19.459999084472656;21.790000915527344;21.760000228881836;21.459999084472656;24.130001068115234;29.94999885559082;19.1200008392334;21.15999984741211;23.469999313354492;24.260000228881836;22.3799991607666 22.425000190734863;21.71000099182129;22.710000038146973;26.15000057220459;21.735000610351562;22.700000762939453;21.71000099182129;21.3799991607666;20.375000953674316;21.21000099182129;19.829999923706055;19.47499942779541;19.68000030517578;19.85999870300293;19.309999465942383;19.18000030517578;18.925000190734863;18.5;18.5;18.610000610351562 False 20.0 20.0 0.0 0.2147510051727295 0.4554729461669922 1.71 0.2368 0.1869 2.15 0.77 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 4.21 2234.0 0.9887934449087928 25.063084189979328 22.50500011444092 1.708 1.708 2.0 4PUA True 0.0499 False True 4PUA_GSH_B 4pua 2014-03-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.708 4pua__1__1.A_2.A__1.B_1.C 4pua 1 artifact 53 28 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.B;1.C A;A 2;2 4pua__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -28.02415;-9.2195;-31.625850000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 10 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.A_24_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_20_type:hydrophobic_contacts;1.A_20_type:hydrophobic_contacts;1.A_161_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_161_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_161_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_176_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.D;1.D;1.C A;A;A 3;3;2 1.A_98_95;1.A_24_21;1.A_52_49;1.A_20_17;1.A_161_158;2.A_176_173 1.A_20_17;1.A_24_21;1.A_50_47;1.A_51_48;1.A_52_49;1.A_55_52;1.A_80_77;1.A_98_95;1.A_116_113;1.A_148_145;1.A_149_146;1.A_152_149;1.A_153_150;1.A_155_152;1.A_156_153;1.A_157_154;1.A_161_158;1.A_165_162;1.A_213_210;1.A_223_220;2.A_150_147;2.A_154_151;2.A_176_173;2.A_180_177 15.0 1.15 18.0 2.03 23.0 ['OE1,CD1,CG1', 'OE1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['2669', '1899', '3515', '34'] ['122.02', '122.95', '120.45', '114.19'] ['1.83', '1.69', '2.10', '1.12'] ['0.05', '0.01', '0.02', '5.49'] ['-3.15', '2.04', '-2.05', '-7.65'] ['116.25', '126.40', '116.14', '105.60'] ['SG2'] ['2.62'] ['0.61'] ['0'] Pass GSH -1565591 180 4PUA__C__GSH 0.962 0.065 17.46 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.094;0.102;0.095;0.144;0.098;0.098;0.112;0.088;0.103;0.057;0.079;0.071;0.091;0.121;0.107;0.115;0.129;0.07;0.085;0.113;0.099;0.09;0.119;0.092;0.116;0.074;0.068;0.072;0.079;0.118;0.102;0.126;0.078;0.085;0.091;0.088;0.08;0.087;0.111;0.086;0.066;0.073;0.081;0.044;0.095;0.078;0.092 0.104;0.123;-0.105;0.469;-0.296;0.252;0.304;-0.243;-0.213;-0.757;-0.295;-0.534;0.029;0.705;-0.363;0.548;0.85;-0.437;-0.326;0.367;0.186;-0.26;0.089;0.048;0.72;-0.48;-0.587;-0.465;-0.801;0.556;0.173;0.824;-0.345;-0.623;-0.1;-0.032;-0.299;-0.273;-0.045;-0.077;-0.459;-0.369;-0.254;-0.889;0.107;-0.243;nan 0.917;0.944;0.9;0.886;0.912;0.945;0.947;0.943;0.912;0.973;0.94;0.939;0.922;0.964;0.951;0.954;0.95;0.96;0.958;0.906;0.96;0.929;0.949;0.958;0.969;0.97;0.964;0.968;0.97;0.961;0.93;0.964;0.953;0.927;0.961;0.962;0.954;0.969;0.943;0.952;0.964;0.965;0.931;0.981;0.976;0.948;0.929 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.39;32.38;28.53;26.17;35.83;33.96;33.59;32.5;34.07;31.35;33.73;25.63;25.53;24.44;24.6;26.57;30.24;31.14;27.16;27.06;26.01;26.13;25.91;27.47;29.09;27.0;32.56;24.68;24.86;25.06;25.2;26.19;33.85;39.25;44.1;47.58;48.6;48.53;23.04;24.47;27.05;24.72;22.24;21.73;22.11;23.82;24.49;24.89;23.63;18.33;18.92;18.58;18.28;18.98;19.15;18.23;19.35;19.01;18.52;19.8;19.75;20.26;21.31;20.47;16.71;20.82;18.22;17.9;16.93;16.87;17.02;16.68;16.35;18.74;16.8;16.85;16.12;18.05;20.86;18.62;21.26;25.97;29.87;29.81;30.43;27.59;19.31;20.07;15.86;16.71;22.35;22.92;22.16;19.18;17.85;18.41;19.45;18.76;18.75;17.21;18.18;17.6;18.57;19.84;16.97;20.24;21.27;20.09;18.24;19.02;19.06;20.15;19.53;20.9;19.56;17.73;21.97;22.85;21.0;17.81;15.63;16.96;16.17;16.32;18.03;18.01;17.83;18.38;16.93;15.69;17.53;17.15;15.39;16.8;16.04;18.83;19.51;20.27;20.96;17.78;17.91;18.85;19.23;20.58;20.3;18.6;19.89;23.96;17.0;15.83;16.85;19.69;16.61;17.37;16.56;18.68;18.02;21.48;20.23;20.7;25.91;34.2;44.62;44.33;18.13;17.96;19.3;20.05;18.47;19.22;19.24;19.4;22.31;24.07;24.94;22.79;16.87;16.11;16.75;17.91;15.56;15.22;18.35;19.42;18.23;18.21;16.86;19.08;20.63;16.42;19.95;20.09;20.65;20.95;21.18;23.38;16.63;15.33;17.63;16.95;15.49;14.91;17.06;15.07;17.31;15.47;18.56;16.51;15.6;16.63;16.35;15.72;14.79;15.53;15.46;16.25;17.7;16.79;16.48;16.67;16.66;17.46;16.48;16.22;16.45;16.31;16.05;17.63;15.19;15.12;13.05;13.71;13.41;14.19;15.61;16.55;17.94;19.86;16.35;17.35;16.75;17.25;17.54;18.46;18.93;18.07;15.46;17.8;17.64;17.15;16.59;15.61;15.2;17.24;16.19;18.02;17.66;18.07;14.2;15.77;16.64;16.53;17.2;16.33;16.02;18.13;16.49;17.28;17.36;14.89;16.16;15.36;14.59;16.53;15.92;17.43;20.29;17.79;16.45;18.07;18.78;15.68;20.66;20.49;18.2;17.23;18.7;18.69;18.93;18.14;16.8;16.62;18.59;15.93;15.65;17.57;15.93;16.44;15.75;16.9;17.06;16.42;16.78;17.2;18.69;15.31;18.17;14.98;16.51;15.48;14.54;17.5;17.83;18.01;21.16;17.71;14.84;16.22;16.1;17.82;17.23;17.83;17.54;15.55;17.16;19.82;20.97;20.13;17.17;22.37;19.83;16.69;17.58;18.61;19.08;19.89;22.19;18.06;19.3;20.77;18.66;19.49;20.67;20.46;22.98;15.47;14.91;17.84;19.44;15.1;14.94;15.16;16.38;15.88;17.72;19.24;19.68;21.38;20.07;25.57;23.26;26.27;30.6;27.17;21.09;20.51;21.21;20.74;19.46;21.79;21.76;21.46;24.13;29.95;19.12;21.16;23.47;24.26;22.38 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;12;12;13;7;9;12;8;8;9;5;8;10;8;9;6;9;9;5;9;10;12;12;9;9;7;10;9;8;6;12;10;7;6;11;9;10;6;5;6;8;5;5;15;20 11;8;8;11;11;12;6;8;11;7;7;8;4;7;9;7;8;5;8;8;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;5;10;8;9;5;4;5;7;4;4;14;20 11;8;8;11;11;12;6;8;11;7;7;8;4;7;9;7;8;5;8;8;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;5;10;8;9;5;4;5;7;4;4;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PUA_A:PHE.20-.;4PUA_A:LEU.23-.;4PUA_A:ASN.24-.;4PUA_A:ARG.25-.;4PUA_A:ARG.31-.;4PUA_A:TYR.46-.;4PUA_A:SER.47-.;4PUA_A:LEU.48-.;4PUA_A:ARG.49-.;4PUA_A:THR.50-.;4PUA_A:PRO.51-.;4PUA_A:ASN.52-.;4PUA_A:GLY.53-.;4PUA_A:VAL.54-.;4PUA_A:LYS.55-.;4PUA_A:VAL.56-.;4PUA_A:ILE.78-.;4PUA_A:ALA.79-.;4PUA_A:ILE.80-.;4PUA_A:MET.81-.;4PUA_A:GLY.83-.;4PUA_A:ASP.84-.;4PUA_A:GLN.85-.;4PUA_A:PHE.86-.;4PUA_A:PHE.90-.;4PUA_A:ASN.94-.;4PUA_A:ASN.96-.;4PUA_A:SER.97-.;4PUA_A:LYS.98-.;4PUA_A:ILE.99-.;4PUA_A:PRO.100-.;4PUA_A:ALA.101-.;4PUA_A:PHE.114-.;4PUA_A:GLU.115-.;4PUA_A:SER.116-.;4PUA_A:ALA.117-.;4PUA_A:HIS.118-.;4PUA_A:ILE.119-.;4PUA_A:GLN.148-.;4PUA_A:ALA.149-.;4PUA_A:GLY.150-.;4PUA_A:ALA.152-.;4PUA_A:PRO.153-.;4PUA_A:GLY.156-.;4PUA_A:GLY.157-.;4PUA_A:TRP.213-.;4PUA_B:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.38;16.81;17.24;17.82;21.4;15.68;14.32;14.47;15.75;14.83;15.79;16.05;16.89;15.55;22.7;16.81;18.92;21.27;22.44;19.03 15.380000114440918;16.809999465942383;17.240001678466797;17.81999969482422;21.399999618530273;15.680000305175781;14.320000648498535;14.469999313354492;15.75;14.829999923706055;15.789999961853027;16.049999237060547;16.889999389648438;15.550000190734863;22.700000762939453;16.809999465942383;18.920000076293945;21.270000457763672;22.440000534057617;19.030000686645508 17.52999973297119;17.25;17.515000343322754;17.715001106262207;17.200000762939453;17.81999969482422;17.799999237060547;18.125;18.959999084472656;18.06999969482422;18.23500156402588;18.06999969482422;17.540000915527344;18.220001220703125;18.325000762939453;18.68000030517578;18.849998474121094;19.38499927520752;19.690000534057617;20.09000015258789 False 20.0 20.0 0.0 0.2295145988464355 0.4554729461669922 1.71 0.2368 0.1869 2.15 0.77 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 4.21 2234.0 0.9887934449087928 25.063084189979328 22.50500011444092 1.708 1.708 2.0 4PUA True 0.0499 False True 4PUA_GSH_C 4pua 2014-03-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.708 4pua__1__1.A_2.A__1.B_1.C 4pua 1 artifact 53 28 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.B;1.C A;A 2;2 4pua__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -29.885949999999998;-10.48185;-27.353050000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 29 18 1.A_99_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_115_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_115_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_148_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 263 CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.D;1.D;1.B A;A;A 3;3;2 1.A_55_52;1.A_98_95;1.A_148_145;1.A_117_114;1.A_52_49;1.A_99_96;1.A_85_82;1.A_116_113;1.A_115_112 1.A_20_17;1.A_23_20;1.A_24_21;1.A_48_45;1.A_50_47;1.A_51_48;1.A_52_49;1.A_53_50;1.A_55_52;1.A_80_77;1.A_85_82;1.A_86_83;1.A_96_93;1.A_97_94;1.A_98_95;1.A_99_96;1.A_100_97;1.A_114_111;1.A_115_112;1.A_116_113;1.A_117_114;1.A_148_145;1.A_149_146;1.A_153_150;1.A_213_210;2.A_146_143;2.A_147_144;2.A_150_147;2.A_151_148 15.0 1.4 18.0 1.34 23.0 ['O12,C1', 'CD1,N2', 'O2,C2', 'O31,C3'] ['7199', '1901', '10000', '9832'] ['1.30', '1.34', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.18', '2.58', '-3.19', '2.22'] ['1.23', '1.39', '1.17', '1.29'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '7200', '29', '303', '303'] ['113.38', '124.09', '113.84', '122.68', '112.74'] ['3.41', '2.27', '2.33', '4.04', '3.47'] ['0.03', '0.03', '0.99', '0.17', '0.02'] ['2.39', '-2.29', '-2.18', '-2.10', '2.07'] ['121.52', '118.90', '108.75', '114.18', '119.93'] ['SG2'] ['2.62'] ['0.61'] ['0'] Pass GSH -1565592 181 4PUA__B__GSH 0.929 0.092 23.27 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.24;0.308;0.094;0.094;0.102;0.095;0.144;0.088;0.103;0.057;0.079;0.071;0.091;0.107;0.085;0.113;0.119;0.092;0.072;0.079;0.118;0.102;0.085;0.091;0.111;0.086;0.066;0.062;0.073;0.081;0.069;0.092;0.044;0.095;0.072;0.066;0.084;0.18;0.078;0.133;0.077;0.065 2.116;4.923;0.104;0.048;0.123;-0.105;0.469;-0.243;-0.213;-0.757;-0.295;-0.534;0.029;-0.363;-0.326;0.367;0.089;0.048;-0.465;-0.801;0.556;0.173;-0.623;-0.1;-0.045;-0.077;-0.459;-0.617;-0.369;-0.254;-0.597;-0.139;-0.889;0.107;-0.342;-0.459;-0.224;2.474;-0.243;0.935;-0.317;nan 0.702;0.908;0.917;0.921;0.944;0.9;0.886;0.943;0.912;0.973;0.94;0.939;0.922;0.951;0.958;0.906;0.949;0.958;0.968;0.97;0.961;0.93;0.927;0.961;0.943;0.952;0.964;0.96;0.965;0.931;0.958;0.957;0.981;0.976;0.959;0.96;0.958;0.887;0.948;0.898;0.936;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.97;46.73;44.5;44.53;50.38;58.26;67.97;72.39;68.05;37.94;40.18;37.14;33.9;38.95;32.39;32.38;28.53;26.17;35.83;33.96;33.59;32.5;34.07;31.35;33.73;26.46;25.35;26.97;29.05;26.32;28.57;30.52;25.63;25.53;24.44;24.6;26.57;30.24;31.14;27.16;27.06;26.01;26.13;25.91;27.47;29.09;27.0;32.56;24.68;24.86;25.06;25.2;26.19;33.85;39.25;44.1;47.58;48.6;48.53;17.9;16.93;16.87;17.02;16.68;16.35;18.74;16.8;16.85;16.12;18.05;20.86;18.62;21.26;25.97;29.87;29.81;30.43;27.59;19.31;20.07;15.86;16.71;22.35;22.92;22.16;19.18;17.85;18.41;19.45;18.76;18.75;17.21;18.18;17.6;18.57;19.84;16.97;20.24;21.27;20.09;18.24;19.02;19.06;20.15;17.81;15.63;16.96;16.17;16.32;18.03;18.01;17.83;18.38;17.0;15.83;16.85;19.69;16.61;17.37;16.56;18.68;18.02;21.48;20.23;20.7;25.91;34.2;44.62;44.33;16.87;16.11;16.75;17.91;15.56;15.22;18.35;19.42;18.23;18.21;16.86;19.08;20.63;16.42;19.95;20.09;20.65;20.95;21.18;23.38;16.22;16.45;16.31;16.05;17.63;15.19;15.12;13.05;13.71;13.41;14.19;15.61;16.55;17.94;19.86;16.35;17.35;16.75;17.25;17.54;18.46;18.93;18.07;15.46;17.8;17.64;17.15;16.59;15.61;15.2;14.89;16.16;15.36;14.59;16.53;15.92;17.43;20.29;17.79;16.45;18.07;18.78;15.68;20.66;20.49;14.98;16.51;15.48;14.54;17.5;17.83;18.01;21.16;17.71;14.84;16.22;16.1;17.82;17.23;17.83;17.54;15.55;17.16;16.95;19.73;18.67;18.5;20.11;19.82;20.97;20.13;17.17;22.37;19.83;16.69;17.58;18.61;19.08;19.89;22.19;16.51;17.05;16.48;19.38;16.27;16.82;17.94;15.42;18.26;17.66;19.2;16.83;16.44;18.69;17.97;18.1;18.4;21.67;22.19;18.06;19.3;20.77;18.66;19.49;20.67;20.46;22.98;18.77;19.89;19.65;20.06;17.9;21.65;22.09;22.47;20.56;18.79;18.8;18.72;19.21;19.91;21.71;21.69;23.22;20.38;23.86;25.59;26.08;31.57;29.43;35.02;38.61;37.04;45.05;40.92;44.41;47.36;15.47;14.91;17.84;19.44;15.1;14.94;15.16;16.38;15.88;17.72;19.24;19.68;21.38;20.07;28.53;32.84;35.88;35.8;33.81;36.14;37.07;40.17;30.01;31.04;29.24;27.18;32.01;29.94;29.51;32.19;28.41;29.29;30.36;31.42;15.38;16.81;17.24;17.82;21.4;15.68;14.32;14.47;15.75;14.83;15.79;16.05;16.89;15.55;22.7;16.81;18.92;21.27;22.44;19.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;12;8;9;9;12;9;12;8;8;9;5;10;9;9;10;12;7;10;9;8;10;7;10;6;5;6;6;8;12;9;5;5;5;5;11;13;15;9;13;20 9;5;11;7;8;8;11;8;11;7;7;8;4;9;8;8;9;11;6;9;8;7;9;6;9;5;4;5;5;7;11;8;4;4;4;4;10;12;14;8;12;20 9;5;11;7;8;8;11;8;11;7;7;8;4;9;8;8;9;11;6;9;8;7;9;6;9;5;4;5;5;7;11;8;4;4;4;4;10;12;14;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PUA_A:GLN.17-.;4PUA_A:ALA.19-.;4PUA_A:PHE.20-.;4PUA_A:THR.21-.;4PUA_A:LEU.23-.;4PUA_A:ASN.24-.;4PUA_A:ARG.25-.;4PUA_A:LEU.48-.;4PUA_A:ARG.49-.;4PUA_A:THR.50-.;4PUA_A:PRO.51-.;4PUA_A:ASN.52-.;4PUA_A:GLY.53-.;4PUA_A:LYS.55-.;4PUA_A:ILE.80-.;4PUA_A:MET.81-.;4PUA_A:GLN.85-.;4PUA_A:PHE.86-.;4PUA_A:SER.97-.;4PUA_A:LYS.98-.;4PUA_A:ILE.99-.;4PUA_A:PRO.100-.;4PUA_A:GLU.115-.;4PUA_A:SER.116-.;4PUA_A:GLN.148-.;4PUA_A:ALA.149-.;4PUA_A:GLY.150-.;4PUA_A:ALA.151-.;4PUA_A:ALA.152-.;4PUA_A:PRO.153-.;4PUA_A:PHE.154-.;4PUA_A:LEU.155-.;4PUA_A:GLY.156-.;4PUA_A:GLY.157-.;4PUA_A:GLY.158-.;4PUA_A:GLY.160-.;4PUA_A:HIS.161-.;4PUA_A:TYR.165-.;4PUA_A:TRP.213-.;4PUA_A:LEU.222-.;4PUA_A:TYR.223-.;4PUA_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 25.57;23.26;26.27;30.6;27.17;21.09;20.51;21.21;20.74;19.46;21.79;21.76;21.46;24.13;29.95;19.12;21.16;23.47;24.26;22.38 25.56999969482422;23.260000228881836;26.270000457763672;30.600000381469727;27.170000076293945;21.09000015258789;20.510000228881836;21.21000099182129;20.740001678466797;19.459999084472656;21.790000915527344;21.760000228881836;21.459999084472656;24.130001068115234;29.94999885559082;19.1200008392334;21.15999984741211;23.469999313354492;24.260000228881836;22.3799991607666 22.425000190734863;21.71000099182129;22.710000038146973;26.15000057220459;21.735000610351562;22.700000762939453;21.71000099182129;21.3799991607666;20.375000953674316;21.21000099182129;19.829999923706055;19.47499942779541;19.68000030517578;19.85999870300293;19.309999465942383;19.18000030517578;18.925000190734863;18.5;18.5;18.610000610351562 False 20.0 20.0 0.0 0.2147510051727295 0.4554729461669922 1.71 0.2368 0.1869 2.15 0.77 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 4.21 2234.0 0.9887934449087928 25.063084189979328 22.50500011444092 1.708 1.708 2.0 4PUA True 0.0499 False True 4PUA_GSH_B 4pua 2014-03-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.708 4pua__1__1.A_2.A__2.B_2.C 4pua 1 artifact 53 28 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.B;2.C A;A 2;2 4pua__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -27.008850000000002;9.2195;-31.625850000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 24 10 2.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;2.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;2.A_24_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_20_type:hydrophobic_contacts;2.A_20_type:hydrophobic_contacts;2.A_161_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.A_161_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.A_161_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_176_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.D;2.C;1.D A;A;A 3;2;3 2.A_161_158;2.A_52_49;2.A_98_95;2.A_24_21;2.A_20_17;1.A_176_173 1.A_150_147;1.A_154_151;1.A_176_173;1.A_180_177;2.A_20_17;2.A_24_21;2.A_50_47;2.A_51_48;2.A_52_49;2.A_55_52;2.A_80_77;2.A_98_95;2.A_116_113;2.A_148_145;2.A_149_146;2.A_152_149;2.A_153_150;2.A_155_152;2.A_156_153;2.A_157_154;2.A_161_158;2.A_165_162;2.A_213_210;2.A_223_220 15.0 1.15 18.0 2.03 23.0 ['OE1,CD1,CG1', 'OE1,CD1,N2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['2669', '1899', '3515', '34'] ['122.02', '122.95', '120.45', '114.19'] ['1.83', '1.69', '2.10', '1.12'] ['0.05', '0.01', '0.02', '5.49'] ['-3.15', '2.04', '-2.05', '-7.65'] ['116.25', '126.40', '116.14', '105.60'] ['SG2'] ['2.62'] ['0.61'] ['0'] Pass GSH -1565593 182 4PUA__C__GSH 0.962 0.065 17.46 1.0 20.0 1.0 A 302.0 C 2.0 . True 0.094;0.102;0.095;0.144;0.098;0.098;0.112;0.088;0.103;0.057;0.079;0.071;0.091;0.121;0.107;0.115;0.129;0.07;0.085;0.113;0.099;0.09;0.119;0.092;0.116;0.074;0.068;0.072;0.079;0.118;0.102;0.126;0.078;0.085;0.091;0.088;0.08;0.087;0.111;0.086;0.066;0.073;0.081;0.044;0.095;0.078;0.092 0.104;0.123;-0.105;0.469;-0.296;0.252;0.304;-0.243;-0.213;-0.757;-0.295;-0.534;0.029;0.705;-0.363;0.548;0.85;-0.437;-0.326;0.367;0.186;-0.26;0.089;0.048;0.72;-0.48;-0.587;-0.465;-0.801;0.556;0.173;0.824;-0.345;-0.623;-0.1;-0.032;-0.299;-0.273;-0.045;-0.077;-0.459;-0.369;-0.254;-0.889;0.107;-0.243;nan 0.917;0.944;0.9;0.886;0.912;0.945;0.947;0.943;0.912;0.973;0.94;0.939;0.922;0.964;0.951;0.954;0.95;0.96;0.958;0.906;0.96;0.929;0.949;0.958;0.969;0.97;0.964;0.968;0.97;0.961;0.93;0.964;0.953;0.927;0.961;0.962;0.954;0.969;0.943;0.952;0.964;0.965;0.931;0.981;0.976;0.948;0.929 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.39;32.38;28.53;26.17;35.83;33.96;33.59;32.5;34.07;31.35;33.73;25.63;25.53;24.44;24.6;26.57;30.24;31.14;27.16;27.06;26.01;26.13;25.91;27.47;29.09;27.0;32.56;24.68;24.86;25.06;25.2;26.19;33.85;39.25;44.1;47.58;48.6;48.53;23.04;24.47;27.05;24.72;22.24;21.73;22.11;23.82;24.49;24.89;23.63;18.33;18.92;18.58;18.28;18.98;19.15;18.23;19.35;19.01;18.52;19.8;19.75;20.26;21.31;20.47;16.71;20.82;18.22;17.9;16.93;16.87;17.02;16.68;16.35;18.74;16.8;16.85;16.12;18.05;20.86;18.62;21.26;25.97;29.87;29.81;30.43;27.59;19.31;20.07;15.86;16.71;22.35;22.92;22.16;19.18;17.85;18.41;19.45;18.76;18.75;17.21;18.18;17.6;18.57;19.84;16.97;20.24;21.27;20.09;18.24;19.02;19.06;20.15;19.53;20.9;19.56;17.73;21.97;22.85;21.0;17.81;15.63;16.96;16.17;16.32;18.03;18.01;17.83;18.38;16.93;15.69;17.53;17.15;15.39;16.8;16.04;18.83;19.51;20.27;20.96;17.78;17.91;18.85;19.23;20.58;20.3;18.6;19.89;23.96;17.0;15.83;16.85;19.69;16.61;17.37;16.56;18.68;18.02;21.48;20.23;20.7;25.91;34.2;44.62;44.33;18.13;17.96;19.3;20.05;18.47;19.22;19.24;19.4;22.31;24.07;24.94;22.79;16.87;16.11;16.75;17.91;15.56;15.22;18.35;19.42;18.23;18.21;16.86;19.08;20.63;16.42;19.95;20.09;20.65;20.95;21.18;23.38;16.63;15.33;17.63;16.95;15.49;14.91;17.06;15.07;17.31;15.47;18.56;16.51;15.6;16.63;16.35;15.72;14.79;15.53;15.46;16.25;17.7;16.79;16.48;16.67;16.66;17.46;16.48;16.22;16.45;16.31;16.05;17.63;15.19;15.12;13.05;13.71;13.41;14.19;15.61;16.55;17.94;19.86;16.35;17.35;16.75;17.25;17.54;18.46;18.93;18.07;15.46;17.8;17.64;17.15;16.59;15.61;15.2;17.24;16.19;18.02;17.66;18.07;14.2;15.77;16.64;16.53;17.2;16.33;16.02;18.13;16.49;17.28;17.36;14.89;16.16;15.36;14.59;16.53;15.92;17.43;20.29;17.79;16.45;18.07;18.78;15.68;20.66;20.49;18.2;17.23;18.7;18.69;18.93;18.14;16.8;16.62;18.59;15.93;15.65;17.57;15.93;16.44;15.75;16.9;17.06;16.42;16.78;17.2;18.69;15.31;18.17;14.98;16.51;15.48;14.54;17.5;17.83;18.01;21.16;17.71;14.84;16.22;16.1;17.82;17.23;17.83;17.54;15.55;17.16;19.82;20.97;20.13;17.17;22.37;19.83;16.69;17.58;18.61;19.08;19.89;22.19;18.06;19.3;20.77;18.66;19.49;20.67;20.46;22.98;15.47;14.91;17.84;19.44;15.1;14.94;15.16;16.38;15.88;17.72;19.24;19.68;21.38;20.07;25.57;23.26;26.27;30.6;27.17;21.09;20.51;21.21;20.74;19.46;21.79;21.76;21.46;24.13;29.95;19.12;21.16;23.47;24.26;22.38 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;12;12;13;7;9;12;8;8;9;5;8;10;8;9;6;9;9;5;9;10;12;12;9;9;7;10;9;8;6;12;10;7;6;11;9;10;6;5;6;8;5;5;15;20 11;8;8;11;11;12;6;8;11;7;7;8;4;7;9;7;8;5;8;8;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;5;10;8;9;5;4;5;7;4;4;14;20 11;8;8;11;11;12;6;8;11;7;7;8;4;7;9;7;8;5;8;8;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;5;10;8;9;5;4;5;7;4;4;14;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PUA_A:PHE.20-.;4PUA_A:LEU.23-.;4PUA_A:ASN.24-.;4PUA_A:ARG.25-.;4PUA_A:ARG.31-.;4PUA_A:TYR.46-.;4PUA_A:SER.47-.;4PUA_A:LEU.48-.;4PUA_A:ARG.49-.;4PUA_A:THR.50-.;4PUA_A:PRO.51-.;4PUA_A:ASN.52-.;4PUA_A:GLY.53-.;4PUA_A:VAL.54-.;4PUA_A:LYS.55-.;4PUA_A:VAL.56-.;4PUA_A:ILE.78-.;4PUA_A:ALA.79-.;4PUA_A:ILE.80-.;4PUA_A:MET.81-.;4PUA_A:GLY.83-.;4PUA_A:ASP.84-.;4PUA_A:GLN.85-.;4PUA_A:PHE.86-.;4PUA_A:PHE.90-.;4PUA_A:ASN.94-.;4PUA_A:ASN.96-.;4PUA_A:SER.97-.;4PUA_A:LYS.98-.;4PUA_A:ILE.99-.;4PUA_A:PRO.100-.;4PUA_A:ALA.101-.;4PUA_A:PHE.114-.;4PUA_A:GLU.115-.;4PUA_A:SER.116-.;4PUA_A:ALA.117-.;4PUA_A:HIS.118-.;4PUA_A:ILE.119-.;4PUA_A:GLN.148-.;4PUA_A:ALA.149-.;4PUA_A:GLY.150-.;4PUA_A:ALA.152-.;4PUA_A:PRO.153-.;4PUA_A:GLY.156-.;4PUA_A:GLY.157-.;4PUA_A:TRP.213-.;4PUA_B:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.38;16.81;17.24;17.82;21.4;15.68;14.32;14.47;15.75;14.83;15.79;16.05;16.89;15.55;22.7;16.81;18.92;21.27;22.44;19.03 15.380000114440918;16.809999465942383;17.240001678466797;17.81999969482422;21.399999618530273;15.680000305175781;14.320000648498535;14.469999313354492;15.75;14.829999923706055;15.789999961853027;16.049999237060547;16.889999389648438;15.550000190734863;22.700000762939453;16.809999465942383;18.920000076293945;21.270000457763672;22.440000534057617;19.030000686645508 17.52999973297119;17.25;17.515000343322754;17.715001106262207;17.200000762939453;17.81999969482422;17.799999237060547;18.125;18.959999084472656;18.06999969482422;18.23500156402588;18.06999969482422;17.540000915527344;18.220001220703125;18.325000762939453;18.68000030517578;18.849998474121094;19.38499927520752;19.690000534057617;20.09000015258789 False 20.0 20.0 0.0 0.2295145988464355 0.4554729461669922 1.71 0.2368 0.1869 2.15 0.77 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 4.21 2234.0 0.9887934449087928 25.063084189979328 22.50500011444092 1.708 1.708 2.0 4PUA True 0.0499 False True 4PUA_GSH_C 4pua 2014-03-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.708 4pua__1__1.A_2.A__2.B_2.C 4pua 1 artifact 53 28 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.B;2.C A;A 2;2 4pua__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -25.14705;10.48185;-27.353050000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 29 18 2.A_99_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_115_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_115_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_115_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;2.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_148_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_117_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 263 CATH__1.20.1050.10,CATH__3.40.30.10 1.A;2.A A;A 1;1 263;263 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10 2.D;2.B;1.D A;A;A 3;2;3 2.A_117_114;2.A_115_112;2.A_55_52;2.A_98_95;2.A_52_49;2.A_85_82;2.A_116_113;2.A_148_145;2.A_99_96 1.A_146_143;1.A_147_144;1.A_150_147;1.A_151_148;2.A_20_17;2.A_23_20;2.A_24_21;2.A_48_45;2.A_50_47;2.A_51_48;2.A_52_49;2.A_53_50;2.A_55_52;2.A_80_77;2.A_85_82;2.A_86_83;2.A_96_93;2.A_97_94;2.A_98_95;2.A_99_96;2.A_100_97;2.A_114_111;2.A_115_112;2.A_116_113;2.A_117_114;2.A_148_145;2.A_149_146;2.A_153_150;2.A_213_210 15.0 1.4 18.0 1.34 23.0 ['O12,C1', 'CD1,N2', 'O2,C2', 'O31,C3'] ['7199', '1901', '10000', '9832'] ['1.30', '1.34', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.18', '2.58', '-3.19', '2.22'] ['1.23', '1.39', '1.17', '1.29'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '7200', '29', '303', '303'] ['113.38', '124.09', '113.84', '122.68', '112.74'] ['3.41', '2.27', '2.33', '4.04', '3.47'] ['0.03', '0.03', '0.99', '0.17', '0.02'] ['2.39', '-2.29', '-2.18', '-2.10', '2.07'] ['121.52', '118.90', '108.75', '114.18', '119.93'] ['SG2'] ['2.62'] ['0.61'] ['0'] Pass GSH -1569111 431 4PQH__C__GSH__A 0.935 0.098 20.93 1.0 40.0 1.0 A 300.0 C 2.0 . A True 0.084;0.056;0.071;0.057;0.05;0.054;0.063;0.067;0.054;0.056;0.075;0.055;0.078;0.186;0.089;0.078;0.075;0.104;0.072;0.096;0.077;0.063;0.053;0.133;0.056;0.073;0.051;0.066;0.073;0.064;0.059;0.061;0.137;0.163 0.105;-1.025;-0.341;-0.636;-0.754;-0.711;-0.542;-0.375;-0.893;-0.881;-0.33;-1.057;-0.328;1.419;-0.31;-0.08;-0.172;0.393;-0.391;-0.405;-0.27;-0.512;-0.703;0.214;-0.539;-0.695;-0.743;-0.69;-0.43;-0.75;-0.708;-0.794;0.281;0.698 0.958;0.962;0.943;0.961;0.984;0.973;0.976;0.964;0.981;0.983;0.963;0.977;0.947;0.824;0.897;0.951;0.957;0.905;0.966;0.921;0.941;0.963;0.977;0.958;0.964;0.963;0.986;0.953;0.96;0.976;0.973;0.976;0.935;0.754 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.03;19.08;18.47;19.38;21.53;22.39;23.96;24.49;25.97;25.46;26.35;28.18;19.19;18.69;18.82;19.0;19.01;19.68;19.68;20.66;19.26;20.08;20.78;21.02;23.19;27.85;20.95;22.07;21.21;23.61;23.82;25.11;24.46;18.01;17.42;16.67;15.73;19.16;20.24;14.65;14.48;13.8;13.31;14.53;15.1;14.67;13.57;14.77;15.05;15.28;15.78;16.03;15.25;17.85;17.0;18.23;18.48;22.07;14.22;14.35;13.35;13.96;15.4;12.44;12.21;12.98;12.93;11.46;12.76;12.27;14.89;13.63;13.44;13.16;12.38;11.63;11.26;11.68;13.33;13.3;12.62;14.66;14.14;13.93;13.54;13.82;13.24;14.42;15.4;15.32;20.02;20.87;21.55;22.48;20.8;21.51;22.83;22.04;25.5;25.67;28.55;29.91;25.37;24.08;24.85;24.58;30.13;32.53;31.95;33.09;37.15;43.49;49.09;50.81;51.16;31.25;31.46;30.96;29.78;32.66;32.89;32.52;32.38;33.28;33.46;34.27;30.29;30.24;31.64;30.35;28.33;25.86;24.82;25.26;24.37;24.4;23.62;24.16;29.42;28.73;29.06;27.57;27.49;27.94;27.66;28.13;28.22;28.67;28.6;28.97;29.82;28.93;28.52;28.37;28.87;30.18;29.97;27.55;26.05;25.85;27.57;26.67;26.81;28.19;27.99;25.47;24.79;23.26;23.87;27.79;30.19;33.31;36.9;39.17;21.7;21.19;18.84;19.34;21.11;20.53;20.33;17.99;16.22;17.28;17.94;16.5;18.07;17.61;17.05;17.57;18.64;18.41;20.0;20.46;26.99;27.12;24.22;24.24;29.85;34.2;37.17;39.01;40.28;22.72;22.36;22.34;23.05;20.79;19.81;17.6;18.2;20.0;22.15;24.54;26.54;25.78;16.03;15.05;14.83;14.26;14.02;14.53;16.01;15.9;17.1;18.87;16.9;16.56;19.96;16.02;17.88;17.13;16.7;15.48;21.71;28.11;30.12;32.41;15.68;15.41;14.9;15.64;15.3;15.81;17.51;17.28;11.12;11.88;10.79;11.45;11.09;12.2;13.51;13.45;14.38;14.31;14.19;11.47;12.71;11.74;13.8;13.83;15.99;16.05;16.87;17.4;16.52;20.25;19.71;23.16;24.82;27.84;25.77;29.67;32.9;36.67;39.54;45.22;45.57;45.49;45.15;46.21;47.19;48.03;48.8;47.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;7;8;7;8;13;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;10;5;10;7;9;9;9;12;12;10;10 12;8;6;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;9;4;9;6;8;8;8;11;11;9;9 12;8;6;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;9;4;9;6;8;8;8;11;11;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQH_A:TYR.31-.;4PQH_A:ILE.32-.;4PQH_A:SER.33-.;4PQH_A:THR.35-.;4PQH_A:CYS.36-.;4PQH_A:PRO.37-.;4PQH_A:TYR.38-.;4PQH_A:ALA.39-.;4PQH_A:GLN.40-.;4PQH_A:ARG.41-.;4PQH_A:VAL.42-.;4PQH_A:ILE.60-.;4PQH_A:LEU.62-.;4PQH_A:GLN.63-.;4PQH_A:ARG.65-.;4PQH_A:TYR.69-.;4PQH_A:TYR.74-.;4PQH_A:PRO.76-.;4PQH_A:ASN.77-.;4PQH_A:LYS.78-.;4PQH_A:VAL.79-.;4PQH_A:PRO.80-.;4PQH_A:SER.81-.;4PQH_A:LYS.89-.;4PQH_A:GLY.90-.;4PQH_A:GLU.91-.;4PQH_A:SER.92-.;4PQH_A:LEU.93-.;4PQH_A:ASP.94-.;4PQH_A:LEU.95-.;4PQH_A:PHE.178-.;4PQH_A:ARG.181-.;4PQH_B:LYS.131-.;4PQH_B:GLU.140-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 17.33;14.81;9.43;24.5;13.41;11.4;19.56;15.09;24.2;21.16;12.93;7.79;25.49;13.33;14.36;18.71;26.51;30.72;33.83;29.74 17.329999923706055;14.8100004196167;9.429999351501465;24.5;13.40999984741211;11.399999618530273;19.559999465942383;15.09000015258789;24.200000762939453;21.15999984741211;12.929999351501465;7.789999961853027;25.489999771118164;13.329999923706055;14.360000610351562;18.71000099182129;26.510000228881836;30.720001220703125;33.82999801635742;29.740001678466797 19.559999465942383;19.809999465942383;17.90999984741211;17.385000228881836;17.849998474121094;19.34000015258789;18.77500057220459;19.0;20.72000026702881;19.0;20.43000030517578;23.97499942779541;24.119999885559082;20.90000057220459;19.300000190734863;25.585000038146973;26.359999656677246;27.179999351501465;27.790000915527344;27.179999351501465 False 20.0 20.0 0.0 0.2245700359344482 1.0554358959197998 1.4 0.1930 0.1481 2.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.2 1.41 4228.0 0.9806008847275126 20.89868038595752 17.90999984741211 1.4 1.4 2.4 4PQH True 0.0448999999999999 False True 4PQH_GSH_C 4pqh 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 4pqh__1__1.A__1.C 4pqh 1 artifact 18 14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.C A 2 4pqh__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.203650000000003;4.6883;-23.572650000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:D:SG2;CYS:A:SG;CYS:B:SG False True True 9 18 14 1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_38_type:hydrophobic_contacts;1.A_38_type:hydrophobic_contacts;1.A_41_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_78_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.F A 4 1.A_78_70;1.A_91_83;1.A_79_71;1.A_41_33;1.A_65_57;1.A_77_69;1.A_92_84;1.A_38_30;1.A_93_85 1.A_33_25;1.A_35_27;1.A_36_28;1.A_37_29;1.A_38_30;1.A_39_31;1.A_41_33;1.A_62_54;1.A_65_57;1.A_76_68;1.A_77_69;1.A_78_70;1.A_79_71;1.A_80_72;1.A_90_82;1.A_91_83;1.A_92_84;1.A_93_85 14.0 3.04 18.0 1.02 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['23.54', '46.71'] ['18.57', '19.68'] ['2.64', '0.33'] ['2.56', '4.39'] ['-43.85', '135.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.91', '8.82'] ['1.41', '1.40'] ['O12,C1,CA1', 'O32,C3,CA3'] ['639', '303'] ['113.38', '112.74'] ['3.41', '3.47'] ['0.01', '0.11'] ['2.02', '2.28'] ['120.27', '120.66'] Pass GSH -1569112 432 4PQH__C__GSH__B 0.935 0.098 20.93 1.0 40.0 1.0 A 300.0 C 2.0 . B False 0.084;0.056;0.071;0.057;0.05;0.054;0.063;0.067;0.054;0.056;0.075;0.055;0.078;0.186;0.089;0.078;0.075;0.104;0.072;0.096;0.077;0.063;0.053;0.133;0.056;0.073;0.051;0.066;0.073;0.064;0.059;0.061;0.137;0.163 0.105;-1.025;-0.341;-0.636;-0.754;-0.711;-0.542;-0.375;-0.893;-0.881;-0.33;-1.057;-0.328;1.419;-0.31;-0.08;-0.172;0.393;-0.391;-0.405;-0.27;-0.512;-0.703;0.214;-0.539;-0.695;-0.743;-0.69;-0.43;-0.75;-0.708;-0.794;0.281;0.698 0.958;0.962;0.943;0.961;0.984;0.973;0.976;0.964;0.981;0.983;0.963;0.977;0.947;0.824;0.897;0.951;0.957;0.905;0.966;0.921;0.941;0.963;0.977;0.958;0.964;0.963;0.986;0.953;0.96;0.976;0.973;0.976;0.935;0.754 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.03;19.08;18.47;19.38;21.53;22.39;23.96;24.49;25.97;25.46;26.35;28.18;19.19;18.69;18.82;19.0;19.01;19.68;19.68;20.66;19.26;20.08;20.78;21.02;23.19;27.85;20.95;22.07;21.21;23.61;23.82;25.11;24.46;18.01;17.42;16.67;15.73;19.16;20.24;14.65;14.48;13.8;13.31;14.53;15.1;14.67;13.57;14.77;15.05;15.28;15.78;16.03;15.25;17.85;17.0;18.23;18.48;22.07;14.22;14.35;13.35;13.96;15.4;12.44;12.21;12.98;12.93;11.46;12.76;12.27;14.89;13.63;13.44;13.16;12.38;11.63;11.26;11.68;13.33;13.3;12.62;14.66;14.14;13.93;13.54;13.82;13.24;14.42;15.4;15.32;20.02;20.87;21.55;22.48;20.8;21.51;22.83;22.04;25.5;25.67;28.55;29.91;25.37;24.08;24.85;24.58;30.13;32.53;31.95;33.09;37.15;43.49;49.09;50.81;51.16;31.25;31.46;30.96;29.78;32.66;32.89;32.52;32.38;33.28;33.46;34.27;30.29;30.24;31.64;30.35;28.33;25.86;24.82;25.26;24.37;24.4;23.62;24.16;29.42;28.73;29.06;27.57;27.49;27.94;27.66;28.13;28.22;28.67;28.6;28.97;29.82;28.93;28.52;28.37;28.87;30.18;29.97;27.55;26.05;25.85;27.57;26.67;26.81;28.19;27.99;25.47;24.79;23.26;23.87;27.79;30.19;33.31;36.9;39.17;21.7;21.19;18.84;19.34;21.11;20.53;20.33;17.99;16.22;17.28;17.94;16.5;18.07;17.61;17.05;17.57;18.64;18.41;20.0;20.46;26.99;27.12;24.22;24.24;29.85;34.2;37.17;39.01;40.28;22.72;22.36;22.34;23.05;20.79;19.81;17.6;18.2;20.0;22.15;24.54;26.54;25.78;16.03;15.05;14.83;14.26;14.02;14.53;16.01;15.9;17.1;18.87;16.9;16.56;19.96;16.02;17.88;17.13;16.7;15.48;21.71;28.11;30.12;32.41;15.68;15.41;14.9;15.64;15.3;15.81;17.51;17.28;11.12;11.88;10.79;11.45;11.09;12.2;13.51;13.45;14.38;14.31;14.19;11.47;12.71;11.74;13.8;13.83;15.99;16.05;16.87;17.4;16.52;20.25;19.71;23.16;24.82;27.84;25.77;29.67;32.9;36.67;39.54;45.22;45.57;45.49;45.15;46.21;47.19;48.03;48.8;47.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;7;8;7;8;13;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;10;5;10;7;9;9;9;12;12;10;10 12;8;6;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;9;4;9;6;8;8;8;11;11;9;9 12;8;6;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;9;4;9;6;8;8;8;11;11;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQH_A:TYR.31-.;4PQH_A:ILE.32-.;4PQH_A:SER.33-.;4PQH_A:THR.35-.;4PQH_A:CYS.36-.;4PQH_A:PRO.37-.;4PQH_A:TYR.38-.;4PQH_A:ALA.39-.;4PQH_A:GLN.40-.;4PQH_A:ARG.41-.;4PQH_A:VAL.42-.;4PQH_A:ILE.60-.;4PQH_A:LEU.62-.;4PQH_A:GLN.63-.;4PQH_A:ARG.65-.;4PQH_A:TYR.69-.;4PQH_A:TYR.74-.;4PQH_A:PRO.76-.;4PQH_A:ASN.77-.;4PQH_A:LYS.78-.;4PQH_A:VAL.79-.;4PQH_A:PRO.80-.;4PQH_A:SER.81-.;4PQH_A:LYS.89-.;4PQH_A:GLY.90-.;4PQH_A:GLU.91-.;4PQH_A:SER.92-.;4PQH_A:LEU.93-.;4PQH_A:ASP.94-.;4PQH_A:LEU.95-.;4PQH_A:PHE.178-.;4PQH_A:ARG.181-.;4PQH_B:LYS.131-.;4PQH_B:GLU.140-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 15.55;14.76;20.79;12.61;13.78;18.74;12.2;22.8;27.64;13.99;25.56;32.83;13.19;16.23;33.76;19.77;26.11;32.31;39.92;30.97 17.329999923706055;14.8100004196167;9.429999351501465;24.5;13.40999984741211;11.399999618530273;19.559999465942383;15.09000015258789;24.200000762939453;21.15999984741211;12.929999351501465;7.789999961853027;25.489999771118164;13.329999923706055;14.360000610351562;18.71000099182129;26.510000228881836;30.720001220703125;33.82999801635742;29.740001678466797 19.559999465942383;19.809999465942383;17.90999984741211;17.385000228881836;17.849998474121094;19.34000015258789;18.77500057220459;19.0;20.72000026702881;19.0;20.43000030517578;23.97499942779541;24.119999885559082;20.90000057220459;19.300000190734863;25.585000038146973;26.359999656677246;27.179999351501465;27.790000915527344;27.179999351501465 False 20.0 20.0 0.0 0.223496675491333 1.0554358959197998 1.4 0.1930 0.1481 2.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.2 1.41 4228.0 0.9806008847275126 20.89868038595752 17.90999984741211 1.4 1.4 2.4 4PQH True 0.0448999999999999 False True 4PQH_GSH_C 4pqh 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 4pqh__1__1.A__1.C 4pqh 1 artifact 18 14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.C A 2 4pqh__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.203650000000003;4.6883;-23.572650000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:D:SG2;CYS:A:SG;CYS:B:SG False True True 9 18 14 1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_38_type:hydrophobic_contacts;1.A_38_type:hydrophobic_contacts;1.A_41_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_77_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_78_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_78_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.F A 4 1.A_78_70;1.A_91_83;1.A_79_71;1.A_41_33;1.A_65_57;1.A_77_69;1.A_92_84;1.A_38_30;1.A_93_85 1.A_33_25;1.A_35_27;1.A_36_28;1.A_37_29;1.A_38_30;1.A_39_31;1.A_41_33;1.A_62_54;1.A_65_57;1.A_76_68;1.A_77_69;1.A_78_70;1.A_79_71;1.A_80_72;1.A_90_82;1.A_91_83;1.A_92_84;1.A_93_85 15.0 3.02 18.0 1.12 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.89', '8.70'] ['1.41', '1.40'] ['O12,C1,CA1', 'O32,C3,CA3'] ['639', '303'] ['113.38', '112.74'] ['3.41', '3.47'] ['0.13', '0.17'] ['2.06', '2.30'] ['120.41', '120.72'] Pass GSH -1569113 433 4PQH__D__GSH__A 0.976 0.07 15.68 1.0 40.0 1.0 B 300.0 D 2.0 . A True 0.13;0.07;0.084;0.046;0.111;0.078;0.106;0.064;0.048;0.074;0.069;0.039;0.062;0.055;0.06;0.055;0.065;0.066;0.067;0.077;0.164;0.076;0.067;0.057;0.051;0.056;0.07;0.085;0.07;0.056;0.052;0.061;0.041;0.062;0.061;0.071;0.073;0.055;0.06 0.164;-0.361;-0.606;-0.751;-0.107;-0.105;-0.184;-0.772;-0.803;-0.203;-0.35;-1.101;-0.534;-0.788;-0.547;-0.876;-0.725;-0.601;-0.677;-0.358;1.033;-0.535;-0.418;-0.726;-0.777;-0.697;-0.841;-0.03;-0.358;-0.643;-0.624;-0.881;-0.944;-0.81;-0.642;-0.539;-0.255;-0.835;-0.811 0.963;0.973;0.957;0.982;0.92;0.96;0.913;0.988;0.989;0.962;0.971;0.996;0.978;0.987;0.983;0.98;0.986;0.984;0.963;0.942;0.799;0.943;0.962;0.979;0.972;0.975;0.971;0.962;0.974;0.994;0.99;0.974;0.991;0.986;0.974;0.988;0.98;0.979;0.97 1.0;0.49000000000000005;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.79;15.65;15.92;16.08;19.8;24.73;28.59;31.47;33.56;15.88;16.1;16.1;16.7;17.37;18.72;16.27;17.98;17.26;19.8;19.67;23.23;26.65;30.01;33.27;17.01;17.96;18.06;20.18;17.05;18.98;21.96;25.04;22.08;25.98;28.98;31.97;29.42;22.96;24.95;25.32;25.01;27.05;20.09;18.14;16.37;15.74;18.88;21.3;24.37;25.79;26.16;9.66;9.74;10.48;11.23;10.28;11.82;11.09;13.43;11.78;11.94;11.04;11.49;13.76;18.18;11.84;12.94;14.93;17.16;13.14;11.29;13.0;13.26;13.11;13.48;12.94;15.19;12.89;14.93;15.72;17.42;19.66;22.15;23.29;11.95;10.56;10.81;11.36;12.92;13.54;10.88;11.23;10.32;10.67;11.57;11.57;11.74;8.89;9.56;8.78;10.23;10.78;12.49;11.95;13.38;12.64;14.99;14.74;18.4;9.57;9.47;8.91;9.41;10.1;8.0;8.75;8.56;8.36;9.45;10.86;11.02;12.76;12.95;9.13;8.55;8.21;8.75;8.77;8.99;8.63;8.34;9.64;11.95;11.27;8.23;8.86;8.08;9.36;8.58;9.2;10.21;13.45;13.6;14.53;15.74;15.54;15.39;16.75;17.48;18.26;19.8;22.05;24.03;20.95;22.39;23.46;23.59;22.07;23.87;24.63;27.68;26.44;29.72;32.43;34.29;32.05;23.17;22.9;21.68;23.55;24.79;25.75;25.4;24.33;23.81;21.75;24.06;18.06;16.5;17.54;18.18;15.21;13.23;14.42;13.75;14.07;11.47;12.78;13.56;17.24;14.84;15.32;16.23;14.16;14.9;15.09;13.86;15.73;13.8;14.91;16.53;16.37;16.67;17.42;19.32;17.12;15.88;15.48;15.93;15.85;16.13;18.05;17.23;18.47;18.87;21.17;13.74;12.54;11.62;12.74;14.91;17.65;21.63;25.9;30.37;11.45;10.46;10.3;11.69;11.22;13.17;11.99;9.52;8.85;9.3;11.14;9.55;9.04;9.33;9.14;9.39;9.6;10.86;10.62;11.94;12.44;12.61;11.62;12.31;11.77;11.45;10.37;10.05;13.56;16.63;18.34;22.76;18.56;10.23;10.34;10.94;10.6;11.61;10.91;11.03;10.22;10.57;12.76;11.93;12.39;14.16;13.11;10.85;10.8;9.65;10.95;12.95;19.55;23.89;22.77;10.05;10.4;9.76;11.02;11.15;11.03;11.94;12.58;12.7;12.36;12.17;13.69;13.02;14.7;13.75;9.6;11.68;12.86;13.66;12.04;10.49;11.18;11.56;11.75;11.25;12.67;13.58;13.35;15.05;17.3;14.1;14.26;15.47;16.12;17.24;15.22;20.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;10;5;10;6;10;9;7;13;8;7;8;13;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;5;10;7;9;9;9;8;12;12 9;6;9;4;9;5;9;8;6;12;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;4;9;6;8;8;8;7;11;11 9;6;9;4;9;5;9;8;6;12;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;4;9;6;8;8;8;7;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQH_A:LYS.131-.;4PQH_A:SER.135-A;4PQH_A:LYS.138-.;4PQH_A:GLY.139-.;4PQH_A:GLU.140-.;4PQH_A:ALA.141-.;4PQH_A:GLU.143-.;4PQH_B:ILE.32-.;4PQH_B:SER.33-.;4PQH_B:TYR.34-.;4PQH_B:THR.35-.;4PQH_B:CYS.36-.;4PQH_B:PRO.37-.;4PQH_B:TYR.38-.;4PQH_B:ALA.39-.;4PQH_B:GLN.40-.;4PQH_B:ARG.41-.;4PQH_B:VAL.42-.;4PQH_B:ILE.60-.;4PQH_B:LEU.62-.;4PQH_B:GLN.63-.;4PQH_B:ARG.65-.;4PQH_B:TYR.69-.;4PQH_B:TYR.74-.;4PQH_B:PRO.76-.;4PQH_B:ASN.77-.;4PQH_B:LYS.78-.;4PQH_B:VAL.79-.;4PQH_B:PRO.80-.;4PQH_B:SER.81-.;4PQH_B:GLY.90-.;4PQH_B:GLU.91-.;4PQH_B:SER.92-.;4PQH_B:LEU.93-.;4PQH_B:ASP.94-.;4PQH_B:LEU.95-.;4PQH_B:THR.126-.;4PQH_B:PHE.178-.;4PQH_B:ARG.181-. 6.0 0.0 1.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 20.7;5.79;14.93;8.78;11.47;6.26;15.08;7.98;19.9;16.16;9.91;23.02;7.72;7.25;9.55;14.81;28.37;29.82;25.01;18.97 20.700000762939453;5.789999961853027;14.929999351501465;8.779999732971191;11.469999313354492;6.259999752044678;15.079999923706055;7.980000019073486;19.899999618530273;16.15999984741211;9.90999984741211;23.020000457763672;7.71999979019165;7.25;9.550000190734863;14.8100004196167;28.369998931884766;29.81999969482422;25.010000228881836;18.969999313354492 13.380000114440918;12.539999961853027;11.84999942779541;11.620000839233398;11.6850004196167;12.704999923706055;12.514999866485596;13.639999866485596;16.130001068115234;13.380000114440918;15.400000095367432;18.22000026702881;16.145000457763672;15.03499984741211;14.25;21.059999465942383;21.170000076293945;21.170000076293945;21.690000534057617;22.704999923706055 False 20.0 20.0 0.0 0.2512130737304687 1.0554358959197998 1.4 0.1930 0.1481 2.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.2 1.41 4228.0 0.9806008847275126 20.89868038595752 17.90999984741211 1.4 1.4 2.4 4PQH True 0.0448999999999999 False True 4PQH_GSH_D 4pqh 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 4pqh__2__1.B__1.D 4pqh 2 artifact 18 11 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.D B 2 4pqh__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 17.0385;-9.8214;-37.271350000000005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:C:SG2;GSH:D:SG2;CYS:A:SG;CYS:B:SG False True True 8 18 11 1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_92_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_38_type:hydrophobic_contacts;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_41_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_78_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.G B 4 1.B_78_70;1.B_91_83;1.B_79_71;1.B_41_33;1.B_65_57;1.B_92_84;1.B_38_30;1.B_93_85 1.B_33_25;1.B_35_27;1.B_36_28;1.B_37_29;1.B_38_30;1.B_39_31;1.B_41_33;1.B_62_54;1.B_65_57;1.B_76_68;1.B_77_69;1.B_78_70;1.B_79_71;1.B_80_72;1.B_90_82;1.B_91_83;1.B_92_84;1.B_93_85 14.0 2.94 18.0 1.12 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.67', '8.45'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.09', '0.01', '0.10'] ['2.24', '-2.05', '2.09'] ['121.00', '119.43', '120.01'] Pass GSH -1569114 434 4PQH__D__GSH__B 0.976 0.07 15.68 1.0 40.0 1.0 B 300.0 D 2.0 . B False 0.13;0.07;0.084;0.046;0.111;0.078;0.106;0.064;0.048;0.074;0.069;0.039;0.062;0.055;0.06;0.055;0.065;0.066;0.067;0.077;0.164;0.076;0.067;0.057;0.051;0.056;0.07;0.085;0.07;0.056;0.052;0.061;0.041;0.062;0.061;0.071;0.073;0.055;0.06 0.164;-0.361;-0.606;-0.751;-0.107;-0.105;-0.184;-0.772;-0.803;-0.203;-0.35;-1.101;-0.534;-0.788;-0.547;-0.876;-0.725;-0.601;-0.677;-0.358;1.033;-0.535;-0.418;-0.726;-0.777;-0.697;-0.841;-0.03;-0.358;-0.643;-0.624;-0.881;-0.944;-0.81;-0.642;-0.539;-0.255;-0.835;-0.811 0.963;0.973;0.957;0.982;0.92;0.96;0.913;0.988;0.989;0.962;0.971;0.996;0.978;0.987;0.983;0.98;0.986;0.984;0.963;0.942;0.799;0.943;0.962;0.979;0.972;0.975;0.971;0.962;0.974;0.994;0.99;0.974;0.991;0.986;0.974;0.988;0.98;0.979;0.97 1.0;0.5099999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.79;15.65;15.92;16.08;19.8;24.73;28.59;31.47;33.56;15.75;15.84;15.84;16.2;16.83;18.39;16.27;17.98;17.26;19.8;19.67;23.23;26.65;30.01;33.27;17.01;17.96;18.06;20.18;17.05;18.98;21.96;25.04;22.08;25.98;28.98;31.97;29.42;22.96;24.95;25.32;25.01;27.05;20.09;18.14;16.37;15.74;18.88;21.3;24.37;25.79;26.16;9.66;9.74;10.48;11.23;10.28;11.82;11.09;13.43;11.78;11.94;11.04;11.49;13.76;18.18;11.84;12.94;14.93;17.16;13.14;11.29;13.0;13.26;13.11;13.48;12.94;15.19;12.89;14.93;15.72;17.42;19.66;22.15;23.29;11.95;10.56;10.81;11.36;12.92;13.54;10.88;11.23;10.32;10.67;11.57;11.57;11.74;8.89;9.56;8.78;10.23;10.78;12.49;11.95;13.38;12.64;14.99;14.74;18.4;9.57;9.47;8.91;9.41;10.1;8.0;8.75;8.56;8.36;9.45;10.86;11.02;12.76;12.95;9.13;8.55;8.21;8.75;8.77;8.99;8.63;8.34;9.64;11.95;11.27;8.23;8.86;8.08;9.36;8.58;9.2;10.21;13.45;13.6;14.53;15.74;15.54;15.39;16.75;17.48;18.26;19.8;22.05;24.03;20.95;22.39;23.46;23.59;22.07;23.87;24.63;27.68;26.44;29.72;32.43;34.29;32.05;23.17;22.9;21.68;23.55;24.79;25.75;25.4;24.33;23.81;21.75;24.06;18.06;16.5;17.54;18.18;15.21;13.23;14.42;13.75;14.07;11.47;12.78;13.56;17.24;14.84;15.32;16.23;14.16;14.9;15.09;13.86;15.73;13.8;14.91;16.53;16.37;16.67;17.42;19.32;17.12;15.88;15.48;15.93;15.85;16.13;18.05;17.23;18.47;18.87;21.17;13.74;12.54;11.62;12.74;14.91;17.65;21.63;25.9;30.37;11.45;10.46;10.3;11.69;11.22;13.17;11.99;9.52;8.85;9.3;11.14;9.55;9.04;9.33;9.14;9.39;9.6;10.86;10.62;11.94;12.44;12.61;11.62;12.31;11.77;11.45;10.37;10.05;13.56;16.63;18.34;22.76;18.56;10.23;10.34;10.94;10.6;11.61;10.91;11.03;10.22;10.57;12.76;11.93;12.39;14.16;13.11;10.85;10.8;9.65;10.95;12.95;19.55;23.89;22.77;10.05;10.4;9.76;11.02;11.15;11.03;11.94;12.58;12.7;12.36;12.17;13.69;13.02;14.7;13.75;9.6;11.68;12.86;13.66;12.04;10.49;11.18;11.56;11.75;11.25;12.67;13.58;13.35;15.05;17.3;14.1;14.26;15.47;16.12;17.24;15.22;20.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;10;5;10;6;10;9;7;13;8;7;8;13;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;5;10;7;9;9;9;8;12;12 9;6;9;4;9;5;9;8;6;12;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;4;9;6;8;8;8;7;11;11 9;6;9;4;9;5;9;8;6;12;7;6;7;12;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;4;9;6;8;8;8;7;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQH_A:LYS.131-.;4PQH_A:SER.135-B;4PQH_A:LYS.138-.;4PQH_A:GLY.139-.;4PQH_A:GLU.140-.;4PQH_A:ALA.141-.;4PQH_A:GLU.143-.;4PQH_B:ILE.32-.;4PQH_B:SER.33-.;4PQH_B:TYR.34-.;4PQH_B:THR.35-.;4PQH_B:CYS.36-.;4PQH_B:PRO.37-.;4PQH_B:TYR.38-.;4PQH_B:ALA.39-.;4PQH_B:GLN.40-.;4PQH_B:ARG.41-.;4PQH_B:VAL.42-.;4PQH_B:ILE.60-.;4PQH_B:LEU.62-.;4PQH_B:GLN.63-.;4PQH_B:ARG.65-.;4PQH_B:TYR.69-.;4PQH_B:TYR.74-.;4PQH_B:PRO.76-.;4PQH_B:ASN.77-.;4PQH_B:LYS.78-.;4PQH_B:VAL.79-.;4PQH_B:PRO.80-.;4PQH_B:SER.81-.;4PQH_B:GLY.90-.;4PQH_B:GLU.91-.;4PQH_B:SER.92-.;4PQH_B:LEU.93-.;4PQH_B:ASP.94-.;4PQH_B:LEU.95-.;4PQH_B:THR.126-.;4PQH_B:PHE.178-.;4PQH_B:ARG.181-. 6.0 0.0 1.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 9.43;18.08;9.02;11.27;11.17;16.34;8.52;19.17;14.42;6.5;13.55;6.93;24.16;22.15;16.7;15.3;20.68;28.02;25.27;28.39 20.700000762939453;5.789999961853027;14.929999351501465;8.779999732971191;11.469999313354492;6.259999752044678;15.079999923706055;7.980000019073486;19.899999618530273;16.15999984741211;9.90999984741211;23.020000457763672;7.71999979019165;7.25;9.550000190734863;14.8100004196167;28.369998931884766;29.81999969482422;25.010000228881836;18.969999313354492 13.380000114440918;12.539999961853027;11.84999942779541;11.620000839233398;11.6850004196167;12.704999923706055;12.514999866485596;13.639999866485596;16.130001068115234;13.380000114440918;15.400000095367432;18.22000026702881;16.145000457763672;15.03499984741211;14.25;21.059999465942383;21.170000076293945;21.170000076293945;21.690000534057617;22.704999923706055 True 20.0 20.0 0.0 0.2628066539764404 1.0554358959197998 1.4 0.1930 0.1481 2.09 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.2 1.41 4228.0 0.9806008847275126 20.89868038595752 17.90999984741211 1.4 1.4 2.4 4PQH True 0.0448999999999999 False True 4PQH_GSH_D 4pqh 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.4 4pqh__2__1.B__1.D 4pqh 2 artifact 18 11 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.D B 2 4pqh__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 17.0385;-9.8214;-37.271350000000005 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:C:SG2;GSH:D:SG2;CYS:A:SG;CYS:B:SG False True True 8 18 11 1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_92_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_38_type:hydrophobic_contacts;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_41_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_78_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13417,Pfam__PF13410,UniProt__B9HM14 1.G B 4 1.B_78_70;1.B_91_83;1.B_79_71;1.B_41_33;1.B_65_57;1.B_92_84;1.B_38_30;1.B_93_85 1.B_33_25;1.B_35_27;1.B_36_28;1.B_37_29;1.B_38_30;1.B_39_31;1.B_41_33;1.B_62_54;1.B_65_57;1.B_76_68;1.B_77_69;1.B_78_70;1.B_79_71;1.B_80_72;1.B_90_82;1.B_91_83;1.B_92_84;1.B_93_85 15.0 2.98 18.0 1.17 23.0 ['C3,CA3,N3,C2'] ['843'] ['43.90'] ['17.64'] ['0.19'] ['4.86'] ['130.77'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.57', '8.78'] ['1.40', '1.40'] ['O12,C1,CA1', 'O32,C3,CA3'] ['639', '303'] ['113.38', '112.74'] ['3.41', '3.47'] ['0.04', '0.04'] ['2.10', '2.26'] ['120.55', '120.59'] ['SG2'] ['2.95'] ['0.45'] ['3'] Pass GSH -1576857 114 6F6A__D__GSH 0.894 0.174 33.31 0.86 20.0 1.0 A 302.0 D 3.0 . True 0.072;0.064;0.074;0.079;0.076;0.083;0.077;0.072;0.069;0.075;0.071;0.078;0.074;0.102;0.061;0.067;0.069;0.083;0.096;0.107;0.083;0.078;0.084;0.07;0.081;0.078;0.081;0.069;0.076;0.079;0.088;0.092;0.085;0.104;0.09;0.079;0.071;0.063;0.09;0.112;0.071;0.074;0.077;0.073;0.08;0.099;0.121 -0.662;-0.669;-0.347;-0.317;-0.388;-0.213;-0.317;-0.392;-0.504;-0.679;-0.601;-0.418;-0.62;0.123;-0.749;-0.653;-0.57;-0.374;-0.535;-0.363;-0.38;-0.315;-0.122;-0.437;-0.682;-0.35;-0.427;-0.459;-0.427;-0.479;-0.019;-0.52;-0.284;-0.196;-0.008;-0.317;-0.745;-0.809;-0.071;0.345;-0.452;-0.347;-0.531;-0.8;-0.373;0.279;nan 0.978;0.984;0.973;0.972;0.985;0.984;0.973;0.991;0.99;0.976;0.987;0.979;0.979;0.967;0.986;0.976;0.971;0.987;0.97;0.967;0.977;0.989;0.978;0.987;0.985;0.992;0.986;0.991;0.991;0.98;0.972;0.961;0.977;0.962;0.968;0.981;0.979;0.981;0.957;0.963;0.993;0.977;0.987;0.977;0.981;0.955;0.911 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;13;10;9;12;12;12;12;8;8;9;8;6;9;10;9;13;21 8;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;12;9;8;11;11;11;11;7;7;8;7;5;8;9;8;12;21 8;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;12;9;8;11;11;11;11;7;7;8;7;5;8;9;8;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F6A_A:LEU.9-.;6F6A_A:TYR.10-.;6F6A_A:ALA.12-.;6F6A_A:PHE.14-.;6F6A_A:SER.15-.;6F6A_A:PRO.16-.;6F6A_A:TYR.17-.;6F6A_A:ALA.18-.;6F6A_A:HIS.19-.;6F6A_A:ARG.20-.;6F6A_A:VAL.21-.;6F6A_A:VAL.37-.;6F6A_A:ILE.39-.;6F6A_A:LEU.40-.;6F6A_A:MET.43-.;6F6A_A:PHE.47-.;6F6A_A:ASN.51-.;6F6A_A:LEU.53-.;6F6A_A:LYS.54-.;6F6A_A:LYS.55-.;6F6A_A:ILE.56-.;6F6A_A:PRO.57-.;6F6A_A:ALA.58-.;6F6A_A:ALA.79-.;6F6A_A:GLU.80-.;6F6A_A:SER.81-.;6F6A_A:LEU.82-.;6F6A_A:ALA.83-.;6F6A_A:MET.84-.;6F6A_A:LEU.85-.;6F6A_A:TYR.115-.;6F6A_A:GLU.116-.;6F6A_A:ASN.120-.;6F6A_A:ARG.124-.;6F6A_A:PHE.128-.;6F6A_A:PHE.168-.;6F6A_A:ARG.171-.;6F6A_A:VAL.233-.;6F6A_A:PRO.234-.;6F6A_A:MET.235-.;6F6A_B:THR.110-.;6F6A_B:ALA.113-.;6F6A_B:LEU.114-.;6F6A_B:GLU.116-.;6F6A_B:ASN.117-.;6F6A_B:TYR.118-.;6F6A_C:CU5..-. 0.0 0.0 1.0 0.0 0.0 False False D . 3.0 35.0 20.0 35.0 False 22.74;26.11;14.43;17.49;15.14;24.27;32.51;31.52;29.82;29.81;30.56;32.78;22.05;32.6;47.02;44.79;50.08;52.35;46.24;63.79;27.29;27.29;31.34;29.13;29.13;39.01;39.01;35.77;36.68;39.12;39.12;56.42;53.75;60.09;60.09 22.740001678466797;26.110000610351562;14.429999351501465;17.489999771118164;15.140000343322754;24.270000457763672;32.5099983215332;31.520000457763672;29.81999969482422;29.809999465942383;30.559999465942383;32.78000259399414;22.049999237060547;32.599998474121094;47.02000045776367;44.790000915527344;50.08000183105469;52.349998474121094;46.2400016784668;63.790000915527344;27.290000915527344;27.290000915527344;31.34000015258789;29.130001068115234;29.130001068115234;39.0099983215332;39.0099983215332;35.77000045776367;36.68000030517578;39.119998931884766;39.119998931884766;56.42000198364258;53.75;60.09000015258789;60.09000015258789 19.18000030517578;18.240001678466797;17.049999237060547;16.494999885559082;17.049999237060547;20.274999618530273;19.994999885559082;22.079999923706055;25.21000099182129;22.049999237060547;23.920000076293945;23.49000072479248;22.750000953674316;22.420000076293945;21.88499927520752;25.225000381469727;29.675000190734863;30.149999618530273;29.59000015258789;31.975000381469727;17.635000228881836;17.469999313354492;18.799999237060547;21.864999771118164;19.799999237060547;18.8149995803833;19.760000228881836;20.71000099182129;24.940000534057617;21.72000026702881;22.824999809265137;19.389999389648438;25.130001068115234;29.130001068115234;29.81999969482422 True 35.0 20.0 0.0 0.4590294361114502 3.2809183597564697 1.7 0.1925 0.1622 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.49 0.41 8089.0 0.8529630742831791 23.52655996870802 20.75 1.7 1.7 ? 6F6A True 0.0302999999999999 False False 6F6A_GSH_D 6f6a 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 6f6a__1__1.A_1.B__1.C_1.D 6f6a 1 holo 61 25 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.C;1.D A;A 2;3 6f6a__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -1.13775;-13.28455;28.30715 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 28 13 1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_80_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_17_type:hydrophobic_contacts;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.C;1.L A;A 2;8 1.A_80_76;1.A_20_16;1.A_56_52;1.A_17_13;1.A_81_77;1.A_82_78;1.A_55_51;1.B_117_113 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_47_43;1.A_51_47;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_124_120;1.A_168_164;1.A_235_231;1.B_113_109;1.B_117_113;1.B_118_114 15.0 2.28 18.0 2.62 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '285', '285'] ['171.93', '173.12', '53.52', '54.29'] ['10.47', '9.13', '30.03', '28.39'] ['3.76', '1.74', '0.99', '2.84'] ['0.25', '0.18', '0.70', '0.35'] ['-1.03', '179.54', '50.67', '-128.30'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01'] ['5.43', '-3.42', '6.05'] ['1.45', '1.16', '1.46'] ['O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['639', '639', '29', '372', '34', '366', '1637', '34', '241'] ['122.14', '113.38', '113.84', '113.04', '111.28', '116.54', '122.99', '114.19', '113.06'] ['3.53', '3.41', '2.33', '2.23', '1.43', '2.02', '2.15', '1.12', '3.08'] ['0.05', '0.05', '1.93', '0.03', '3.31', '4.54', '0.46', '2.40', '1.19'] ['-2.77', '2.76', '-2.59', '-2.01', '-4.00', '6.86', '-4.52', '-4.90', '-2.22'] ['112.37', '122.79', '107.81', '108.54', '105.58', '130.37', '113.30', '108.69', '106.21'] ['SG2'] ['2.64'] ['0.49'] ['6'] Some GSH -1576861 118 6F6A__I__GSH 0.892 0.157 32.25 0.85 20.0 1.0 B 302.0 I 3.0 . True 0.071;0.079;0.077;0.092;0.076;0.097;0.069;0.068;0.073;0.071;0.089;0.064;0.077;0.082;0.064;0.076;0.082;0.082;0.073;0.082;0.105;0.065;0.076;0.069;0.091;0.092;0.14;0.085;0.064;0.073;0.076;0.067;0.079;0.076;0.059;0.092;0.071;0.073;0.077;0.161;0.099;0.071;0.06;0.076;0.084;0.143;0.204 -0.452;-0.234;-0.531;-0.52;-0.445;0.225;-0.741;-0.561;-0.369;-0.452;-0.036;-0.619;-0.335;-0.182;-0.572;-0.373;-0.562;-0.313;-0.548;-0.406;0.202;-0.663;-0.401;-0.57;-0.165;-0.598;0.153;-0.326;-0.6;-0.369;-0.302;-0.888;-0.331;-0.558;-0.685;-0.084;-0.688;-0.8;-0.427;0.752;0.244;-0.541;-0.928;-0.47;-0.193;1.011;nan 0.989;0.992;0.985;0.961;0.984;0.954;0.984;0.988;0.984;0.98;0.971;0.986;0.989;0.983;0.99;0.986;0.984;0.993;0.98;0.962;0.942;0.986;0.971;0.974;0.976;0.972;0.96;0.978;0.98;0.978;0.986;0.982;0.99;0.986;0.991;0.99;0.977;0.977;0.982;0.921;0.968;0.988;0.985;0.978;0.967;0.916;0.837 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.84 11.54;13.18;12.51;12.42;16.28;13.9;14.99;13.85;15.81;19.54;16.68;17.99;17.99;17.99;11.69;13.22;12.99;13.83;13.65;14.03;15.87;16.38;16.38;16.38;12.17;12.37;13.12;12.81;14.33;14.56;17.02;15.61;14.6;14.84;17.19;17.19;17.48;20.43;20.43;20.43;18.74;18.74;18.74;11.03;14.64;15.55;14.99;16.5;24.61;20.9;30.9;19.18;13.23;17.57;19.8;19.8;29.53;29.53;12.43;15.17;16.4;18.29;15.09;20.43;25.76;17.96;14.91;18.2;18.11;18.11;21.56;21.56;14.0;14.82;15.81;17.73;15.38;15.96;27.18;16.48;28.09;21.37;29.51;28.12;16.8;17.79;18.46;18.46;32.61;19.78;33.71;25.65;33.74;15.63;12.91;16.19;16.08;14.42;14.45;14.33;16.91;18.75;15.5;17.3;17.3;17.34;17.2;17.2;17.2;20.29;20.29;20.29;14.72;12.88;17.03;14.26;14.72;12.65;14.38;13.12;16.01;13.13;16.04;17.52;17.66;15.46;17.66;17.66;17.25;15.75;19.22;15.75;21.02;15.81;13.95;22.18;18.06;16.84;18.97;16.74;20.21;20.21;20.21;17.2;16.95;14.39;18.19;19.74;20.35;19.77;20.64;20.34;23.68;24.42;23.72;23.72;23.72;18.01;17.6;15.99;17.97;19.18;16.8;22.8;28.11;28.3;24.89;25.97;21.62;21.12;23.02;23.02;27.36;33.74;33.96;29.87;31.16;14.85;16.39;14.41;13.86;17.4;15.74;17.82;19.66;20.88;20.88;18.88;12.82;11.98;14.65;11.8;12.33;17.67;17.71;14.37;14.79;14.79;21.21;21.21;21.25;21.25;14.56;13.57;12.96;13.6;12.97;12.07;15.5;18.84;18.36;21.25;17.16;29.23;17.47;16.28;15.56;15.56;18.6;22.6;22.03;25.5;35.08;11.83;13.75;12.76;13.06;14.91;14.2;16.5;17.9;17.9;17.9;12.34;12.13;12.56;12.44;12.38;13.17;12.93;13.57;12.6;12.23;14.81;14.56;14.86;14.86;16.28;15.12;14.67;10.95;12.49;13.4;11.03;12.36;12.89;11.8;12.7;14.17;12.44;13.11;13.15;14.99;14.84;14.84;15.46;15.46;14.16;14.16;15.24;14.92;14.92;15.73;15.73;11.44;11.08;11.65;12.4;12.87;15.32;12.8;13.73;13.29;15.45;18.39;18.39;18.39;15.36;15.36;15.36;18.15;17.26;15.24;18.09;16.46;19.8;20.94;21.78;20.72;19.75;23.76;23.76;23.76;25.13;25.13;25.13;17.07;17.14;21.72;24.61;19.45;20.07;23.03;21.15;20.48;20.57;23.34;24.08;24.08;27.64;27.64;27.64;25.38;25.38;25.38;20.68;24.51;29.18;29.7;31.6;30.69;31.33;27.41;24.82;29.41;37.92;37.92;36.83;37.6;37.6;37.6;32.89;32.89;32.89;19.88;19.07;25.03;26.62;24.33;21.59;24.14;25.29;23.85;22.89;29.19;29.19;25.91;25.91;30.35;30.35;30.35;19.1;17.15;15.45;16.98;15.47;16.25;18.9;17.86;16.24;18.74;16.27;22.91;20.58;18.56;18.56;22.68;21.43;19.49;22.49;19.52;20.06;17.21;18.21;17.28;15.98;20.49;17.37;19.94;24.07;20.65;19.18;19.18;23.93;23.93;19.81;16.98;16.06;17.29;17.52;24.64;33.14;31.45;23.77;20.38;21.03;21.03;29.56;39.77;39.77;39.77;37.74;37.74;37.74;19.74;17.07;20.26;18.53;19.68;21.08;25.99;36.96;41.46;23.68;20.48;23.62;23.62;25.29;25.29;31.19;31.19;44.35;44.35;49.75;49.75;49.75;15.96;15.83;15.52;14.79;23.37;25.16;33.3;40.38;46.1;19.16;19.0;28.04;28.04;30.19;30.19;39.96;39.96;48.46;48.46;55.32;55.32;55.32;16.06;14.69;14.12;14.69;16.9;18.92;20.74;19.75;19.27;17.62;20.28;22.71;22.71;24.89;24.89;24.89;23.71;23.71;23.71;13.93;13.1;14.82;14.64;14.47;17.5;14.08;15.72;17.36;17.36;21.0;21.0;16.9;16.9;12.99;14.67;15.23;15.04;15.37;15.59;17.6;18.45;18.45;18.45;16.19;17.77;12.37;14.33;16.33;19.43;21.32;19.59;19.59;19.59;13.81;13.47;12.24;11.68;13.03;13.43;17.54;21.35;19.62;16.58;16.17;15.63;15.63;16.12;16.12;12.99;10.02;10.93;11.93;13.15;12.55;15.58;12.03;15.78;15.78;15.06;12.0;11.19;12.8;13.8;11.27;16.41;19.19;16.38;14.4;13.43;13.52;13.52;19.69;23.03;23.03;23.03;19.65;19.65;19.65;12.26;15.65;13.0;13.7;14.72;14.71;18.78;17.67;17.67;17.67;11.88;12.45;14.45;12.93;12.66;13.23;14.49;17.17;14.26;14.94;15.19;15.19;15.88;15.88;20.6;20.6;20.6;12.96;14.06;14.58;15.17;12.68;16.17;15.66;21.08;15.55;16.88;15.21;15.21;19.4;18.79;18.79;18.79;25.29;25.29;25.29;11.8;12.5;14.8;15.11;17.49;23.39;23.0;22.63;18.69;14.16;15.0;20.99;20.99;28.07;28.07;10.59;13.37;13.27;14.55;14.29;20.6;17.19;24.66;12.71;16.04;17.15;17.15;29.59;29.59;16.84;19.32;16.11;19.78;20.45;37.33;47.13;55.59;50.71;36.64;49.08;20.2;23.18;24.54;24.54;44.79;44.79;56.55;56.55;66.71;43.97;43.97;58.89;58.89;17.95;19.15;20.59;22.17;19.47;23.9;31.5;35.95;39.82;38.69;35.35;21.55;22.99;23.36;23.36;37.79;43.14;47.79;46.43;42.42;11.99;12.8;14.65;13.78;13.4;13.44;13.73;16.32;15.55;16.96;15.65;14.39;15.36;16.08;16.08;16.48;19.58;18.66;20.36;18.78;12.61;13.69;17.67;14.66;11.69;12.12;13.79;15.14;14.43;14.5;15.09;15.13;16.43;14.02;14.02;14.54;14.54;16.54;16.54;18.16;17.4;17.4;18.11;18.11;23.87;19.22;22.11;22.62;22.02;26.54;26.65;28.64;23.06;26.42;31.85;31.85;31.85;31.98;31.98;31.98;22.41;25.99;27.88;28.66;30.66;30.38;28.98;31.19;36.8;36.8;36.46;36.46;34.77;34.77;27.55;30.5;36.67;37.35;35.48;41.25;63.38;54.73;33.06;36.6;42.58;42.58;49.51;49.51;65.67;65.67;65.67;35.28;45.47;23.52;20.74;22.19;26.02;26.45;31.69;35.37;33.65;31.27;41.9;29.63;30.65;42.86;35.42;43.11;36.53;21.04;16.51;18.16;54.56;54.56;54.56;28.22;24.89;26.63;31.22;31.22;31.74;50.28;42.51;51.73;19.82;21.79 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;9;13;6;8;12;7;8;13;6;11;12;8;8;9;9;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;12;8;8;9;21 7;5;8;9;8;12;8;12;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;7;7;8;21 7;5;8;9;8;12;8;12;5;7;11;6;7;12;5;10;11;7;7;8;8;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;7;7;8;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F6A_A:THR.110-.;6F6A_A:ALA.113-.;6F6A_A:LEU.114-.;6F6A_A:GLU.116-.;6F6A_A:ASN.117-.;6F6A_A:TYR.118-.;6F6A_B:LEU.9-.;6F6A_B:TYR.10-.;6F6A_B:ALA.12-.;6F6A_B:THR.13-.;6F6A_B:PHE.14-.;6F6A_B:SER.15-.;6F6A_B:PRO.16-.;6F6A_B:TYR.17-.;6F6A_B:ALA.18-.;6F6A_B:HIS.19-.;6F6A_B:ARG.20-.;6F6A_B:VAL.21-.;6F6A_B:VAL.37-.;6F6A_B:ILE.39-.;6F6A_B:LEU.40-.;6F6A_B:MET.43-.;6F6A_B:PHE.47-.;6F6A_B:ASN.51-.;6F6A_B:LEU.53-.;6F6A_B:LYS.54-.;6F6A_B:LYS.55-.;6F6A_B:ILE.56-.;6F6A_B:PRO.57-.;6F6A_B:ALA.58-.;6F6A_B:ALA.79-.;6F6A_B:GLU.80-.;6F6A_B:SER.81-.;6F6A_B:LEU.82-.;6F6A_B:ALA.83-.;6F6A_B:MET.84-.;6F6A_B:LEU.85-.;6F6A_B:GLU.116-.;6F6A_B:ASN.120-.;6F6A_B:ARG.124-.;6F6A_B:PHE.128-.;6F6A_B:PHE.168-.;6F6A_B:ARG.171-.;6F6A_B:VAL.233-.;6F6A_B:PRO.234-.;6F6A_B:MET.235-.;6F6A_H:CU5..-. 35.0 0.0 1.0 0.0 0.0 False False I . 3.0 35.0 20.0 35.0 False 27.01;27.75;15.43;13.88;16.66;27.78;26.81;30.46;33.85;31.21;30.7;31.71;22.43;26.89;42.43;39.26;47.88;50.48;49.35;53.0;32.41;32.41;33.3;33.34;33.34;32.18;32.18;37.46;36.85;32.26;32.26;50.92;47.11;57.46;57.46 27.010000228881836;27.75;15.429999351501465;13.880000114440918;16.65999984741211;27.780000686645508;26.809999465942383;30.459999084472656;33.849998474121094;31.21000099182129;30.700000762939453;31.71000099182129;22.43000030517578;26.889999389648438;42.43000030517578;39.26000213623047;47.880001068115234;50.480003356933594;49.349998474121094;53.0;32.40999984741211;32.40999984741211;33.29999923706055;33.34000015258789;33.34000015258789;32.18000030517578;32.18000030517578;37.46000289916992;36.849998474121094;32.26000213623047;32.26000213623047;50.92000198364258;47.1099967956543;57.46000289916992;57.46000289916992 18.479999542236328;18.645000457763672;17.35999870300293;16.899999618530273;16.3799991607666;20.394999504089355;20.600000381469727;22.030000686645508;27.010000228881836;22.799999237060547;24.889999389648438;24.5600004196167;23.65000057220459;24.079999923706055;22.755000114440918;26.389999389648438;29.295000076293945;29.850000381469727;28.040000915527344;30.324999809265137;18.200000762939453;18.52999973297119;18.740001678466797;20.280000686645508;21.140000343322754;19.6200008392334;19.079999923706055;21.25;27.780000686645508;24.889999389648438;21.25;20.280000686645508;25.335000038146973;31.1850004196167;31.15999984741211 True 35.0 20.0 0.0 0.4627118110656738 3.2809183597564697 1.7 0.1925 0.1622 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.49 0.41 8089.0 0.8529630742831791 23.52655996870802 20.75 1.7 1.7 ? 6F6A True 0.0302999999999999 False False 6F6A_GSH_I 6f6a 2017-12-05 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 6f6a__1__1.A_1.B__1.H_1.I 6f6a 1 holo 60 25 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.H;1.I B;B 2;3 6f6a__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -11.521;1.3719000000000001;11.857899999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 10 28 14 1.A_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_80_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.M;1.H B;B 8;2 1.B_116_112;1.B_81_77;1.B_20_16;1.B_55_51;1.B_80_76;1.B_17_13;1.B_82_78;1.B_54_50;1.B_56_52;1.A_118_114 1.A_113_109;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_47_43;1.B_51_47;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_84_80;1.B_116_112;1.B_120_116;1.B_168_164;1.B_235_231 15.0 2.82 18.0 2.39 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '843', '285', '285'] ['170.97', '171.40', '44.13', '64.87', '65.49'] ['10.47', '9.13', '17.79', '17.29', '15.93'] ['2.79', '0.02', '0.04', '14.48', '21.08'] ['0.25', '0.18', '4.86', '0.00', '0.00'] ['-1.99', '177.82', '-131.18', '-69.16', '110.06'] ['O12,C1', 'CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '2693', '1901', '10000', '1637', '9831'] ['1.30', '1.51', '1.34', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.01', '0.02', '0.00'] ['-3.47', '2.43', '4.48', '-5.69', '7.51', '-2.19'] ['1.19', '1.56', '1.43', '1.12', '1.50', '1.23'] ['OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'O32,C3,CA3'] ['1899', '34', '366', '1637', '303'] ['122.95', '111.28', '116.54', '122.99', '112.74'] ['1.69', '1.43', '2.02', '2.15', '3.47'] ['0.35', '0.96', '5.07', '0.19', '0.22'] ['-3.96', '-2.35', '7.12', '-4.83', '2.18'] ['116.27', '107.93', '130.90', '112.61', '120.33'] ['SG2', 'O32'] ['2.50', '2.30'] ['0.69', '0.64'] ['0', '1'] Fail GSH -1577022 279 3EE2__C__GSH 0.917 0.188 39.5 1.0 20.0 1.0 A 200.0 C 2.0 . True 0.117;0.134;0.119;0.136;0.122;0.113;0.177;0.141;0.159;0.153;0.109;0.223;0.117;0.113;0.12;0.135;0.135;0.119;0.192;0.168;0.13;0.133;0.132;0.161;0.149;0.197;0.152;0.148;0.132;0.119;0.116;0.178;0.117;0.155;0.149;0.149;0.109;0.111;0.118;0.262;0.146 0.225;0.713;0.323;0.541;-0.149;0.195;0.703;0.794;1.073;0.936;-0.068;1.467;0.434;0.144;-0.38;0.51;0.694;0.302;0.668;1.279;0.463;0.479;0.391;0.505;0.715;1.897;1.018;0.822;0.209;0.177;0.409;1.548;0.323;1.079;0.48;0.851;-0.158;-0.126;0.299;nan;nan 0.976;0.974;0.953;0.924;0.968;0.968;0.923;0.964;0.962;0.972;0.938;0.842;0.932;0.929;0.929;0.888;0.903;0.97;0.933;0.897;0.949;0.965;0.973;0.95;0.932;0.961;0.975;0.924;0.952;0.908;0.913;0.84;0.966;0.957;0.953;0.97;0.961;0.935;0.942;0.769;0.76 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8000000000000002;1.0 29.29;27.89;27.92;25.72;29.75;28.36;31.26;26.15;26.93;27.29;27.45;27.99;26.84;30.87;28.54;27.2;29.12;29.93;28.72;26.85;27.38;27.24;28.23;28.76;29.58;32.79;30.4;34.74;32.81;32.56;28.61;33.44;31.81;30.87;30.5;41.86;45.75;42.13;31.11;31.54;31.08;30.47;30.45;31.69;27.35;27.71;31.98;26.99;31.13;31.12;31.03;30.86;30.58;30.85;31.94;31.43;33.2;31.76;34.06;38.01;49.37;52.16;49.36;59.08;30.54;29.76;28.92;27.85;29.12;30.37;30.42;30.12;29.68;29.08;29.54;27.59;27.47;29.93;29.51;30.68;29.32;31.61;31.4;29.57;29.91;31.68;33.95;35.79;35.86;33.46;33.6;35.08;34.85;42.13;43.81;43.44;43.67;44.23;49.78;54.61;58.42;55.66;37.57;35.41;34.12;33.74;35.65;35.36;36.79;33.07;36.74;35.99;35.38;34.55;35.13;35.24;32.48;31.14;30.36;28.49;31.37;32.21;31.61;31.96;33.01;33.77;33.2;32.2;31.98;31.82;23.92;31.59;39.34;40.17;41.56;41.54;38.51;38.5;33.33;36.18;37.48;36.04;35.33;34.87;36.07;34.37;36.5;30.29;36.96;33.6;32.59;33.67;32.17;31.48;30.16;30.18;29.78;29.43;27.07;29.71;33.64;37.44;39.44;45.12;29.67;31.37;31.16;31.77;30.69;33.44;29.02;32.49;30.67;29.36;29.54;27.36;30.4;31.87;29.39;28.4;28.32;26.36;27.64;27.17;30.14;26.17;32.37;29.48;28.8;29.42;28.36;29.23;29.54;32.13;26.8;29.96;28.94;27.77;28.39;29.14;29.57;27.41;27.94;31.67;30.35;27.52;29.49;30.92;30.73;30.94;33.32;35.67;28.69;30.04;30.58;30.09;30.83;32.54;37.35;35.15;28.52;29.6;30.2;31.28;29.42;29.95;30.93;30.03;29.29;31.21;29.75;31.28;31.17;32.04;33.82;34.36;33.98;33.53;37.49;42.01;38.24;36.31;37.91;38.27;38.44;38.22;43.44;39.45;41.22;43.05;43.88;39.93;39.8;38.49;38.2;38.4;37.16;40.04;35.5;39.18;37.54;44.86;46.64;47.49;48.92;46.77;28.52;30.34;30.24;30.89;30.41;33.74;33.33;29.73;33.98;28.88;31.06;34.38;25.7;26.99;27.93;27.3;26.35;28.44;29.66;28.28;28.23;28.19;34.38;39.89;34.42;28.21;28.42;28.82;25.88;28.51;30.13;29.5;30.21;31.27;30.7;30.53;31.1;35.12;40.56;38.25;30.17;29.95;31.03;31.51;30.93;33.48;33.45;31.07;30.92;31.15;31.74;32.13;31.05;31.41;33.53;33.77;35.08;32.82;32.15;68.46;67.9;67.96;68.42;66.08;65.7;65.83;64.8;64.55;65.41;65.09;65.75;65.81;65.45;65.1;66.71;63.67;64.02;63.67;65.17;63.7;50.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;21;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;21;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;21;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3EE2_A:THR.7-.;3EE2_A:TYR.8-.;3EE2_A:PHE.9-.;3EE2_A:MET.11-.;3EE2_A:ARG.12-.;3EE2_A:GLY.13-.;3EE2_A:ARG.14-.;3EE2_A:ALA.15-.;3EE2_A:ILE.17-.;3EE2_A:ILE.18-.;3EE2_A:ILE.34-.;3EE2_A:GLN.36-.;3EE2_A:TRP.39-.;3EE2_A:PRO.40-.;3EE2_A:LYS.43-.;3EE2_A:LEU.46-.;3EE2_A:PHE.48-.;3EE2_A:GLY.49-.;3EE2_A:LYS.50-.;3EE2_A:ILE.51-.;3EE2_A:PRO.52-.;3EE2_A:ILE.53-.;3EE2_A:HIS.62-.;3EE2_A:GLN.63-.;3EE2_A:SER.64-.;3EE2_A:LEU.65-.;3EE2_A:ALA.66-.;3EE2_A:ILE.67-.;3EE2_A:ASP.96-.;3EE2_A:SER.100-.;3EE2_A:TRP.104-.;3EE2_A:ALA.105-.;3EE2_A:TYR.152-.;3EE2_B:ALA.90-.;3EE2_B:ASP.93-.;3EE2_B:THR.94-.;3EE2_B:ASP.96-.;3EE2_B:ASP.97-.;3EE2_B:PHE.98-.;3EE2_D:NZO..-.;3EE2_E:MG..-. 21.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 34.27;36.27;33.11;25.68;33.81;38.01;41.19;39.9;41.54;39.13;40.96;38.21;30.32;43.95;46.63;41.15;43.93;47.52;45.37;49.13 34.27000045776367;36.27000045776367;33.1099967956543;25.68000030517578;33.80999755859375;38.0099983215332;41.189998626708984;39.900001525878906;41.540000915527344;39.12999725341797;40.96000289916992;38.209999084472656;30.31999969482422;43.95000076293945;46.62999725341797;41.14999771118164;43.93000030517578;47.52000045776367;45.369998931884766;49.12999725341797 31.869998931884766;30.9350004196167;30.925000190734863;30.71000099182129;31.269999504089355;31.399999618530273;31.574999809265137;32.64000129699707;33.724998474121094;32.94999885559082;33.80999755859375;33.08999824523926;32.560001373291016;33.08999824523926;33.380001068115234;34.64500045776367;33.93000030517578;33.93000030517578;33.755001068115234;34.7400016784668 False 20.0 20.0 0.0 0.309964656829834 0.7609093189239502 1.91 0.2319 0.1834 6.68 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.84 5.3 3500.0 1.7407483870901672 34.201665766579765 32.08000183105469 1.91 1.9 2.32 3EE2 True 0.0484999999999999 False True 3EE2_GSH_C 3ee2 2008-09-04 dimeric X-RAY DIFFRACTION ISOMERASE 7.5 1.91 3ee2__1__1.A_1.B__1.C_1.D 3ee2 1 holo 36 15 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.C;1.D A;A 2;3 3ee2__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 25.25305;8.692;38.2431 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_63_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_50_type:hydrophobic_contacts;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_97_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.B A;B 1;1 199;199 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037451,SCOP2B__8037452,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.D;1.F A;A 3;5 1.A_63_61;1.A_14_12;1.A_43_41;1.A_64_62;1.A_65_63;1.A_50_48;1.A_51_49;1.B_97_95 1.A_8_6;1.A_9_7;1.A_11_9;1.A_13_11;1.A_14_12;1.A_39_37;1.A_43_41;1.A_49_47;1.A_50_48;1.A_51_49;1.A_52_50;1.A_62_60;1.A_63_61;1.A_64_62;1.A_65_63;1.A_96_94;1.B_93_91;1.B_97_95 15.0 2.99 18.0 1.37 23.0 ['N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O32,C3,CA3,N3'] ['117', '1178', '1624', '285'] ['28.39', '21.63', '22.26', '140.38'] ['18.57', '8.14', '6.84', '59.97'] ['7.49', '0.82', '1.97', '0.01'] ['2.56', '1.87', '1.66', '4.56'] ['-39.01', '152.35', '-27.84', '0.44'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.64', '8.53'] ['1.40', '1.40'] ['O12,C1,O11', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['7200', '471', '34'] ['124.09', '115.83', '114.19'] ['2.27', '1.73', '1.12'] ['0.01', '0.27', '0.88'] ['-2.53', '2.13', '-3.54'] ['118.34', '119.52', '110.21'] ['SG2', 'HB12', 'HB12', 'O12', 'HSG'] ['2.31', '1.83', '2.44', '2.14', '1.59'] ['0.70', '0.61', '0.46', '0.47', '0.45'] ['4', '8', '32', '30', '35'] Some GSH -1583613 50 2IMD__D__GSH__D 0.958 0.12 15.48 1.0 22.0 1.0 A 301.0 D 3.0 . D False 0.117;0.109;0.108;0.079;0.121;0.114;0.092;0.111;0.106;0.139;0.117;0.084;0.095;0.103;0.097;0.117;0.087;0.116;0.088;0.126;0.091;0.1;0.077;0.097;0.088;0.107;0.161;0.175;0.124;0.118;0.12;0.148;0.102;0.138;0.131;0.112 0.193;0.306;0.227;-0.295;0.86;0.342;0.089;0.359;0.374;1.092;0.601;-0.723;-0.059;0.037;0.015;0.288;-0.676;0.49;-0.294;0.751;0.147;0.306;-0.272;0.078;-0.064;0.342;1.749;1.657;0.7;nan;1.015;1.143;0.02;0.545;0.253;0.385 0.956;0.954;0.946;0.961;0.953;0.963;0.934;0.935;0.931;0.9;0.928;0.938;0.877;0.845;0.869;0.893;0.925;0.942;0.97;0.885;0.938;0.918;0.947;0.939;0.958;0.938;0.886;0.913;0.964;0.993;0.948;0.958;0.958;0.937;0.957;0.928 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0 13.86;13.76;12.84;12.86;14.34;15.33;15.12;15.25;13.7;14.11;13.77;14.91;15.25;18.36;22.32;17.37;13.21;12.14;12.67;12.94;13.05;13.3;11.89;12.16;11.74;14.47;14.71;12.64;14.29;12.49;11.76;11.95;12.7;13.47;12.36;14.6;14.8;15.23;14.96;17.72;11.71;13.27;14.78;14.41;12.09;14.13;14.65;13.15;13.81;15.76;14.71;14.28;12.92;13.83;13.4;14.85;16.37;18.31;13.43;13.35;13.75;15.92;14.7;12.71;12.94;16.74;13.09;14.06;14.72;15.58;13.63;15.63;15.61;15.08;16.44;14.87;18.59;14.92;18.8;19.02;19.16;18.45;19.77;18.7;17.74;18.82;18.65;19.26;21.21;21.27;19.72;17.53;19.66;29.04;27.57;25.72;25.75;25.75;25.78;27.38;27.03;27.18;25.39;20.81;21.76;22.33;21.48;19.81;24.6;23.74;20.79;27.79;27.6;27.05;25.0;27.77;32.79;27.28;28.64;28.45;28.88;29.96;32.78;38.28;40.17;17.62;17.01;16.82;17.78;17.3;17.07;18.88;22.36;21.98;13.59;14.27;14.24;15.14;13.4;13.34;15.32;14.54;13.49;13.99;12.94;14.46;14.04;16.34;13.74;18.02;12.55;13.44;14.4;16.18;12.8;13.22;13.44;12.74;15.13;15.59;16.45;17.54;15.85;16.25;14.05;16.11;15.1;15.06;15.07;16.21;14.28;16.88;17.41;16.17;15.79;14.96;16.87;18.12;18.32;20.25;22.28;21.18;22.2;21.58;13.9;14.42;14.97;16.98;15.02;13.38;14.43;11.92;16.01;12.88;15.38;13.94;15.55;13.56;16.07;15.64;17.71;18.61;15.78;14.52;13.32;15.71;15.04;14.96;15.83;16.28;14.45;13.6;16.76;13.8;14.15;13.57;13.35;14.0;14.05;14.88;13.97;13.41;13.21;12.65;13.13;14.04;13.83;13.09;11.95;12.1;13.08;12.23;11.12;11.37;12.41;13.34;14.6;14.99;15.11;13.24;15.18;13.44;13.94;13.94;14.88;14.58;12.63;14.45;18.06;12.27;13.18;13.27;13.42;13.25;14.44;15.02;14.84;12.95;13.21;15.28;12.29;13.38;13.1;11.6;11.9;12.67;12.43;12.0;12.83;13.67;14.01;13.81;14.12;15.24;13.47;13.22;12.42;14.1;14.54;13.54;11.16;14.32;12.96;12.38;12.62;13.13;13.72;12.8;15.29;14.74;12.55;14.37;11.78;12.94;14.34;14.86;14.79;15.64;13.52;13.44;15.07;16.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;13;15;8;12;5;8;8;8;9;15;5;9;9;12;9 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMD_A:ASP.8-.;2IMD_A:LEU.10-.;2IMD_A:SER.11-.;2IMD_A:PRO.12-.;2IMD_A:PHE.13-.;2IMD_A:SER.14-.;2IMD_A:TYR.15-.;2IMD_A:LEU.16-.;2IMD_A:ALA.17-.;2IMD_A:LEU.39-.;2IMD_A:VAL.42-D;2IMD_A:LYS.43-.;2IMD_A:ILE.46-.;2IMD_A:ASN.48-.;2IMD_A:SER.52-.;2IMD_A:ASN.53-.;2IMD_A:LYS.59-.;2IMD_A:LEU.63-.;2IMD_A:ASP.66-.;2IMD_A:LEU.67-.;2IMD_A:TRP.70-.;2IMD_A:TYR.84-.;2IMD_A:TRP.114-.;2IMD_A:VAL.165-.;2IMD_A:PHE.166-.;2IMD_A:GLY.167-.;2IMD_A:VAL.168-.;2IMD_A:PRO.169-.;2IMD_A:THR.170-.;2IMD_A:MSE.171-.;2IMD_A:TRP.179-.;2IMD_A:GLY.180-.;2IMD_A:ASN.181-.;2IMD_A:ASP.182-.;2IMD_A:ARG.183-.;2IMD_A:LEU.184-. 4.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 2.0 False 13.66;13.28;14.46;15.38;15.8;12.94;13.64;14.42;15.31;12.98;13.04;14.45;14.52;12.97;12.65;16.16;17.2;20.74;20.33;20.81 13.660000801086426;13.279999732971191;14.460000038146973;15.380000114440918;15.800000190734863;12.9399995803833;13.640000343322754;14.420000076293945;15.3100004196167;12.979999542236328;13.039999961853027;14.449999809265137;14.520000457763672;16.1200008392334;19.1200008392334;16.15999984741211;17.200000762939453;20.740001678466797;20.329999923706055;20.809999465942383 13.910000324249268;13.660000801086426;13.640000343322754;13.539999961853027;13.775000095367432;13.539999961853027;13.600000381469727;14.130000114440918;14.600000381469727;14.039999961853027;14.680000305175781;15.020000457763672;14.855000019073486;14.600000381469727;14.34000015258789;16.285000801086426;16.369998931884766;17.200000762939453;17.530000686645508;17.530000686645508 False 20.0 20.0 0.0 0.184690237045288 0.9161665439605712 1.6 0.23 0.19 12.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 9.14 2001.0 1.983659274983252 22.25465317971394 19.479999542236328 1.6 1.5 2.2 2IMD True 0.04 False True 2IMD_GSH_D 2imd 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.6 2imd__1__1.A_2.A__1.B_1.D_1.E_1.F 2imd 1 holo 66 37 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.D;1.E;1.F A;A;A;A 2;3;4;5 2imd__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 30.733599999999996;40.00605;32.86865 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 14 1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrophobic_contacts;1.A_179_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.E;2.H;1.F;1.H;1.B A;A;A;A;A 4;7;5;7;2 2.A_59_58;2.A_183_182;1.A_13_12;1.A_181_180;1.A_53_52;1.A_179_178;1.A_168_167;1.A_182_181 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_46_45;1.A_48_47;1.A_53_52;1.A_63_62;1.A_66_65;1.A_70_69;1.A_166_165;1.A_167_166;1.A_168_167;1.A_169_168;1.A_179_178;1.A_180_179;1.A_181_180;1.A_182_181;1.A_183_182;2.A_53_52;2.A_59_58;2.A_182_181;2.A_183_182 4.0 2.6 12.0 1.99 15.0 ['C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['40', '116'] ['68.88', '77.66'] ['53.53', '40.44'] ['2.94', '4.28'] ['5.00', '4.31'] ['45.65', '160.93'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '7.89'] ['1.31', '1.39'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '114.19', '122.34'] ['2.33', '1.12', '1.44'] ['1.05', '0.36', '2.27'] ['3.20', '-3.08', '-5.18'] ['121.31', '110.73', '114.88'] Some GSH -1583614 51 2IMD__D__GSH__C 0.958 0.12 15.48 1.0 22.0 1.0 A 301.0 D 3.0 . C True 0.117;0.109;0.108;0.079;0.121;0.114;0.092;0.111;0.106;0.139;0.117;0.084;0.095;0.103;0.097;0.117;0.087;0.116;0.088;0.126;0.091;0.1;0.077;0.097;0.088;0.107;0.161;0.175;0.124;0.118;0.12;0.148;0.102;0.138;0.131;0.112;0.305 0.193;0.306;0.227;-0.295;0.86;0.342;0.089;0.359;0.374;1.092;0.601;-0.723;-0.059;0.037;0.015;0.288;-0.676;0.49;-0.294;0.751;0.147;0.306;-0.272;0.078;-0.064;0.342;1.749;1.657;0.7;nan;1.015;1.143;0.02;0.545;0.253;0.385;nan 0.956;0.954;0.946;0.961;0.953;0.963;0.934;0.935;0.931;0.9;0.928;0.938;0.877;0.845;0.869;0.893;0.925;0.942;0.97;0.885;0.938;0.918;0.947;0.939;0.958;0.938;0.886;0.913;0.964;0.993;0.948;0.958;0.958;0.937;0.957;0.928;0.821 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0;0.5 13.86;13.76;12.84;12.86;14.34;15.33;15.12;15.25;13.7;14.11;13.77;14.91;15.25;18.36;22.32;17.37;13.21;12.14;12.67;12.94;13.05;13.3;11.89;12.16;11.74;14.47;14.71;12.64;14.29;12.49;11.76;11.95;12.7;13.47;12.36;14.6;14.8;15.23;14.96;17.72;11.71;13.27;14.78;14.41;12.09;14.13;14.65;13.15;13.81;15.76;14.71;14.28;12.92;13.83;13.4;14.85;16.37;18.31;13.43;13.35;13.75;15.92;14.7;12.71;12.94;16.74;13.09;14.06;14.72;15.58;13.63;15.63;15.61;15.08;16.44;14.87;18.59;14.92;18.8;19.02;19.16;18.45;19.77;19.27;18.36;19.49;18.65;19.26;21.21;21.27;19.72;17.53;19.66;29.04;27.57;25.72;25.75;25.75;25.78;27.38;27.03;27.18;25.39;20.81;21.76;22.33;21.48;19.81;24.6;23.74;20.79;27.79;27.6;27.05;25.0;27.77;32.79;27.28;28.64;28.45;28.88;29.96;32.78;38.28;40.17;17.62;17.01;16.82;17.78;17.3;17.07;18.88;22.36;21.98;13.59;14.27;14.24;15.14;13.4;13.34;15.32;14.54;13.49;13.99;12.94;14.46;14.04;16.34;13.74;18.02;12.55;13.44;14.4;16.18;12.8;13.22;13.44;12.74;15.13;15.59;16.45;17.54;15.85;16.25;14.05;16.11;15.1;15.06;15.07;16.21;14.28;16.88;17.41;16.17;15.79;14.96;16.87;18.12;18.32;20.25;22.28;21.18;22.2;21.58;13.9;14.42;14.97;16.98;15.02;13.38;14.43;11.92;16.01;12.88;15.38;13.94;15.55;13.56;16.07;15.64;17.71;18.61;15.78;14.52;13.32;15.71;15.04;14.96;15.83;16.28;14.45;13.6;16.76;13.8;14.15;13.57;13.35;14.0;14.05;14.88;13.97;13.41;13.21;12.65;13.13;14.04;13.83;13.09;11.95;12.1;13.08;12.23;11.12;11.37;12.41;13.34;14.6;14.99;15.11;13.24;15.18;13.44;13.94;13.94;14.88;14.58;12.63;14.45;18.06;12.27;13.18;13.27;13.42;13.25;14.44;15.02;14.84;12.95;13.21;15.28;12.29;13.38;13.1;11.6;11.9;12.67;12.43;12.0;12.83;13.67;14.01;13.81;14.12;15.24;13.47;13.22;12.42;14.1;14.54;13.54;11.16;14.32;12.96;12.38;12.62;13.13;13.72;12.8;15.29;14.74;12.55;14.37;11.78;12.94;14.34;14.86;14.79;15.64;13.52;13.44;15.07;16.33;29.21;30.95;31.14;32.23;28.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;13;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMD_A:ASP.8-.;2IMD_A:LEU.10-.;2IMD_A:SER.11-.;2IMD_A:PRO.12-.;2IMD_A:PHE.13-.;2IMD_A:SER.14-.;2IMD_A:TYR.15-.;2IMD_A:LEU.16-.;2IMD_A:ALA.17-.;2IMD_A:LEU.39-.;2IMD_A:VAL.42-C;2IMD_A:LYS.43-.;2IMD_A:ILE.46-.;2IMD_A:ASN.48-.;2IMD_A:SER.52-.;2IMD_A:ASN.53-.;2IMD_A:LYS.59-.;2IMD_A:LEU.63-.;2IMD_A:ASP.66-.;2IMD_A:LEU.67-.;2IMD_A:TRP.70-.;2IMD_A:TYR.84-.;2IMD_A:TRP.114-.;2IMD_A:VAL.165-.;2IMD_A:PHE.166-.;2IMD_A:GLY.167-.;2IMD_A:VAL.168-.;2IMD_A:PRO.169-.;2IMD_A:THR.170-.;2IMD_A:MSE.171-.;2IMD_A:TRP.179-.;2IMD_A:GLY.180-.;2IMD_A:ASN.181-.;2IMD_A:ASP.182-.;2IMD_A:ARG.183-.;2IMD_A:LEU.184-.;2IMD_B:PO4..-C 9.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 2.0 False 13.66;13.28;14.46;15.38;15.8;12.94;13.64;14.42;15.31;12.98;13.04;14.45;14.52;16.12;19.12;16.16;17.2;20.74;20.33;20.81 13.660000801086426;13.279999732971191;14.460000038146973;15.380000114440918;15.800000190734863;12.9399995803833;13.640000343322754;14.420000076293945;15.3100004196167;12.979999542236328;13.039999961853027;14.449999809265137;14.520000457763672;16.1200008392334;19.1200008392334;16.15999984741211;17.200000762939453;20.740001678466797;20.329999923706055;20.809999465942383 13.910000324249268;13.660000801086426;13.640000343322754;13.539999961853027;13.775000095367432;13.539999961853027;13.600000381469727;14.130000114440918;14.600000381469727;14.039999961853027;14.680000305175781;15.020000457763672;14.855000019073486;14.600000381469727;14.34000015258789;16.285000801086426;16.369998931884766;17.200000762939453;17.530000686645508;17.530000686645508 False 20.0 20.0 0.0 0.1798570156097412 0.9161665439605712 1.6 0.23 0.19 12.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 9.14 2001.0 1.983659274983252 22.25465317971394 19.479999542236328 1.6 1.5 2.2 2IMD True 0.04 False True 2IMD_GSH_D 2imd 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.6 2imd__1__1.A_2.A__1.B_1.D_1.E_1.F 2imd 1 holo 66 37 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.D;1.E;1.F A;A;A;A 2;3;4;5 2imd__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 30.733599999999996;40.00605;32.86865 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 14 1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrophobic_contacts;1.A_179_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.E;2.H;1.F;1.H;1.B A;A;A;A;A 4;7;5;7;2 2.A_59_58;2.A_183_182;1.A_13_12;1.A_181_180;1.A_53_52;1.A_179_178;1.A_168_167;1.A_182_181 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_46_45;1.A_48_47;1.A_53_52;1.A_63_62;1.A_66_65;1.A_70_69;1.A_166_165;1.A_167_166;1.A_168_167;1.A_169_168;1.A_179_178;1.A_180_179;1.A_181_180;1.A_182_181;1.A_183_182;2.A_53_52;2.A_59_58;2.A_182_181;2.A_183_182 4.0 2.64 12.0 1.93 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['68.88'] ['53.53'] ['2.94'] ['5.00'] ['45.65'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '7.89'] ['1.31', '1.39'] ['CG1,CB1,CA1', 'CA3,N3,C2'] ['29', '302'] ['113.84', '122.34'] ['2.33', '1.44'] ['1.05', '2.27'] ['3.20', '-5.18'] ['121.31', '114.88'] Some GSH -1583618 55 2IMD__D__GSH__D 0.958 0.12 15.48 1.0 22.0 1.0 A 301.0 D 3.0 . D False 0.117;0.109;0.108;0.079;0.121;0.114;0.092;0.111;0.106;0.139;0.117;0.084;0.095;0.103;0.097;0.117;0.087;0.116;0.088;0.126;0.091;0.1;0.077;0.097;0.088;0.107;0.161;0.175;0.124;0.118;0.12;0.148;0.102;0.138;0.131;0.112 0.193;0.306;0.227;-0.295;0.86;0.342;0.089;0.359;0.374;1.092;0.601;-0.723;-0.059;0.037;0.015;0.288;-0.676;0.49;-0.294;0.751;0.147;0.306;-0.272;0.078;-0.064;0.342;1.749;1.657;0.7;nan;1.015;1.143;0.02;0.545;0.253;0.385 0.956;0.954;0.946;0.961;0.953;0.963;0.934;0.935;0.931;0.9;0.928;0.938;0.877;0.845;0.869;0.893;0.925;0.942;0.97;0.885;0.938;0.918;0.947;0.939;0.958;0.938;0.886;0.913;0.964;0.993;0.948;0.958;0.958;0.937;0.957;0.928 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0 13.86;13.76;12.84;12.86;14.34;15.33;15.12;15.25;13.7;14.11;13.77;14.91;15.25;18.36;22.32;17.37;13.21;12.14;12.67;12.94;13.05;13.3;11.89;12.16;11.74;14.47;14.71;12.64;14.29;12.49;11.76;11.95;12.7;13.47;12.36;14.6;14.8;15.23;14.96;17.72;11.71;13.27;14.78;14.41;12.09;14.13;14.65;13.15;13.81;15.76;14.71;14.28;12.92;13.83;13.4;14.85;16.37;18.31;13.43;13.35;13.75;15.92;14.7;12.71;12.94;16.74;13.09;14.06;14.72;15.58;13.63;15.63;15.61;15.08;16.44;14.87;18.59;14.92;18.8;19.02;19.16;18.45;19.77;18.7;17.74;18.82;18.65;19.26;21.21;21.27;19.72;17.53;19.66;29.04;27.57;25.72;25.75;25.75;25.78;27.38;27.03;27.18;25.39;20.81;21.76;22.33;21.48;19.81;24.6;23.74;20.79;27.79;27.6;27.05;25.0;27.77;32.79;27.28;28.64;28.45;28.88;29.96;32.78;38.28;40.17;17.62;17.01;16.82;17.78;17.3;17.07;18.88;22.36;21.98;13.59;14.27;14.24;15.14;13.4;13.34;15.32;14.54;13.49;13.99;12.94;14.46;14.04;16.34;13.74;18.02;12.55;13.44;14.4;16.18;12.8;13.22;13.44;12.74;15.13;15.59;16.45;17.54;15.85;16.25;14.05;16.11;15.1;15.06;15.07;16.21;14.28;16.88;17.41;16.17;15.79;14.96;16.87;18.12;18.32;20.25;22.28;21.18;22.2;21.58;13.9;14.42;14.97;16.98;15.02;13.38;14.43;11.92;16.01;12.88;15.38;13.94;15.55;13.56;16.07;15.64;17.71;18.61;15.78;14.52;13.32;15.71;15.04;14.96;15.83;16.28;14.45;13.6;16.76;13.8;14.15;13.57;13.35;14.0;14.05;14.88;13.97;13.41;13.21;12.65;13.13;14.04;13.83;13.09;11.95;12.1;13.08;12.23;11.12;11.37;12.41;13.34;14.6;14.99;15.11;13.24;15.18;13.44;13.94;13.94;14.88;14.58;12.63;14.45;18.06;12.27;13.18;13.27;13.42;13.25;14.44;15.02;14.84;12.95;13.21;15.28;12.29;13.38;13.1;11.6;11.9;12.67;12.43;12.0;12.83;13.67;14.01;13.81;14.12;15.24;13.47;13.22;12.42;14.1;14.54;13.54;11.16;14.32;12.96;12.38;12.62;13.13;13.72;12.8;15.29;14.74;12.55;14.37;11.78;12.94;14.34;14.86;14.79;15.64;13.52;13.44;15.07;16.33 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;13;15;8;12;5;8;8;8;9;15;5;9;9;12;9 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMD_A:ASP.8-.;2IMD_A:LEU.10-.;2IMD_A:SER.11-.;2IMD_A:PRO.12-.;2IMD_A:PHE.13-.;2IMD_A:SER.14-.;2IMD_A:TYR.15-.;2IMD_A:LEU.16-.;2IMD_A:ALA.17-.;2IMD_A:LEU.39-.;2IMD_A:VAL.42-D;2IMD_A:LYS.43-.;2IMD_A:ILE.46-.;2IMD_A:ASN.48-.;2IMD_A:SER.52-.;2IMD_A:ASN.53-.;2IMD_A:LYS.59-.;2IMD_A:LEU.63-.;2IMD_A:ASP.66-.;2IMD_A:LEU.67-.;2IMD_A:TRP.70-.;2IMD_A:TYR.84-.;2IMD_A:TRP.114-.;2IMD_A:VAL.165-.;2IMD_A:PHE.166-.;2IMD_A:GLY.167-.;2IMD_A:VAL.168-.;2IMD_A:PRO.169-.;2IMD_A:THR.170-.;2IMD_A:MSE.171-.;2IMD_A:TRP.179-.;2IMD_A:GLY.180-.;2IMD_A:ASN.181-.;2IMD_A:ASP.182-.;2IMD_A:ARG.183-.;2IMD_A:LEU.184-. 4.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 2.0 False 13.66;13.28;14.46;15.38;15.8;12.94;13.64;14.42;15.31;12.98;13.04;14.45;14.52;12.97;12.65;16.16;17.2;20.74;20.33;20.81 13.660000801086426;13.279999732971191;14.460000038146973;15.380000114440918;15.800000190734863;12.9399995803833;13.640000343322754;14.420000076293945;15.3100004196167;12.979999542236328;13.039999961853027;14.449999809265137;14.520000457763672;16.1200008392334;19.1200008392334;16.15999984741211;17.200000762939453;20.740001678466797;20.329999923706055;20.809999465942383 13.910000324249268;13.660000801086426;13.640000343322754;13.539999961853027;13.775000095367432;13.539999961853027;13.600000381469727;14.130000114440918;14.600000381469727;14.039999961853027;14.680000305175781;15.020000457763672;14.855000019073486;14.600000381469727;14.34000015258789;16.285000801086426;16.369998931884766;17.200000762939453;17.530000686645508;17.530000686645508 False 20.0 20.0 0.0 0.184690237045288 0.9161665439605712 1.6 0.23 0.19 12.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 9.14 2001.0 1.983659274983252 22.25465317971394 19.479999542236328 1.6 1.5 2.2 2IMD True 0.04 False True 2IMD_GSH_D 2imd 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.6 2imd__1__1.A_2.A__2.B_2.D_2.E_2.F 2imd 1 holo 66 37 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.B;2.D;2.E;2.F A;A;A;A 2;3;4;5 2imd__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 40.6024;36.04495000000001;32.86865 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 14 2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_13_type:hydrophobic_contacts;2.A_179_type:hydrophobic_contacts;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.H;2.B;2.F;1.H;2.E A;A;A;A;A 7;2;5;7;4 2.A_13_12;2.A_182_181;2.A_53_52;2.A_181_180;2.A_168_167;2.A_179_178;1.A_59_58;1.A_183_182 1.A_53_52;1.A_59_58;1.A_182_181;1.A_183_182;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_14_13;2.A_39_38;2.A_43_42;2.A_46_45;2.A_48_47;2.A_53_52;2.A_63_62;2.A_66_65;2.A_70_69;2.A_166_165;2.A_167_166;2.A_168_167;2.A_169_168;2.A_179_178;2.A_180_179;2.A_181_180;2.A_182_181;2.A_183_182 4.0 2.6 12.0 1.99 15.0 ['C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['40', '116'] ['68.88', '77.66'] ['53.53', '40.44'] ['2.94', '4.28'] ['5.00', '4.31'] ['45.65', '160.93'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '7.89'] ['1.31', '1.39'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '114.19', '122.34'] ['2.33', '1.12', '1.44'] ['1.05', '0.36', '2.27'] ['3.20', '-3.08', '-5.18'] ['121.31', '110.73', '114.88'] Some GSH -1583619 56 2IMD__D__GSH__C 0.958 0.12 15.48 1.0 22.0 1.0 A 301.0 D 3.0 . C True 0.117;0.109;0.108;0.079;0.121;0.114;0.092;0.111;0.106;0.139;0.117;0.084;0.095;0.103;0.097;0.117;0.087;0.116;0.088;0.126;0.091;0.1;0.077;0.097;0.088;0.107;0.161;0.175;0.124;0.118;0.12;0.148;0.102;0.138;0.131;0.112;0.305 0.193;0.306;0.227;-0.295;0.86;0.342;0.089;0.359;0.374;1.092;0.601;-0.723;-0.059;0.037;0.015;0.288;-0.676;0.49;-0.294;0.751;0.147;0.306;-0.272;0.078;-0.064;0.342;1.749;1.657;0.7;nan;1.015;1.143;0.02;0.545;0.253;0.385;nan 0.956;0.954;0.946;0.961;0.953;0.963;0.934;0.935;0.931;0.9;0.928;0.938;0.877;0.845;0.869;0.893;0.925;0.942;0.97;0.885;0.938;0.918;0.947;0.939;0.958;0.938;0.886;0.913;0.964;0.993;0.948;0.958;0.958;0.937;0.957;0.928;0.821 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0;0.5 13.86;13.76;12.84;12.86;14.34;15.33;15.12;15.25;13.7;14.11;13.77;14.91;15.25;18.36;22.32;17.37;13.21;12.14;12.67;12.94;13.05;13.3;11.89;12.16;11.74;14.47;14.71;12.64;14.29;12.49;11.76;11.95;12.7;13.47;12.36;14.6;14.8;15.23;14.96;17.72;11.71;13.27;14.78;14.41;12.09;14.13;14.65;13.15;13.81;15.76;14.71;14.28;12.92;13.83;13.4;14.85;16.37;18.31;13.43;13.35;13.75;15.92;14.7;12.71;12.94;16.74;13.09;14.06;14.72;15.58;13.63;15.63;15.61;15.08;16.44;14.87;18.59;14.92;18.8;19.02;19.16;18.45;19.77;19.27;18.36;19.49;18.65;19.26;21.21;21.27;19.72;17.53;19.66;29.04;27.57;25.72;25.75;25.75;25.78;27.38;27.03;27.18;25.39;20.81;21.76;22.33;21.48;19.81;24.6;23.74;20.79;27.79;27.6;27.05;25.0;27.77;32.79;27.28;28.64;28.45;28.88;29.96;32.78;38.28;40.17;17.62;17.01;16.82;17.78;17.3;17.07;18.88;22.36;21.98;13.59;14.27;14.24;15.14;13.4;13.34;15.32;14.54;13.49;13.99;12.94;14.46;14.04;16.34;13.74;18.02;12.55;13.44;14.4;16.18;12.8;13.22;13.44;12.74;15.13;15.59;16.45;17.54;15.85;16.25;14.05;16.11;15.1;15.06;15.07;16.21;14.28;16.88;17.41;16.17;15.79;14.96;16.87;18.12;18.32;20.25;22.28;21.18;22.2;21.58;13.9;14.42;14.97;16.98;15.02;13.38;14.43;11.92;16.01;12.88;15.38;13.94;15.55;13.56;16.07;15.64;17.71;18.61;15.78;14.52;13.32;15.71;15.04;14.96;15.83;16.28;14.45;13.6;16.76;13.8;14.15;13.57;13.35;14.0;14.05;14.88;13.97;13.41;13.21;12.65;13.13;14.04;13.83;13.09;11.95;12.1;13.08;12.23;11.12;11.37;12.41;13.34;14.6;14.99;15.11;13.24;15.18;13.44;13.94;13.94;14.88;14.58;12.63;14.45;18.06;12.27;13.18;13.27;13.42;13.25;14.44;15.02;14.84;12.95;13.21;15.28;12.29;13.38;13.1;11.6;11.9;12.67;12.43;12.0;12.83;13.67;14.01;13.81;14.12;15.24;13.47;13.22;12.42;14.1;14.54;13.54;11.16;14.32;12.96;12.38;12.62;13.13;13.72;12.8;15.29;14.74;12.55;14.37;11.78;12.94;14.34;14.86;14.79;15.64;13.52;13.44;15.07;16.33;29.21;30.95;31.14;32.23;28.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;13;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;12;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMD_A:ASP.8-.;2IMD_A:LEU.10-.;2IMD_A:SER.11-.;2IMD_A:PRO.12-.;2IMD_A:PHE.13-.;2IMD_A:SER.14-.;2IMD_A:TYR.15-.;2IMD_A:LEU.16-.;2IMD_A:ALA.17-.;2IMD_A:LEU.39-.;2IMD_A:VAL.42-C;2IMD_A:LYS.43-.;2IMD_A:ILE.46-.;2IMD_A:ASN.48-.;2IMD_A:SER.52-.;2IMD_A:ASN.53-.;2IMD_A:LYS.59-.;2IMD_A:LEU.63-.;2IMD_A:ASP.66-.;2IMD_A:LEU.67-.;2IMD_A:TRP.70-.;2IMD_A:TYR.84-.;2IMD_A:TRP.114-.;2IMD_A:VAL.165-.;2IMD_A:PHE.166-.;2IMD_A:GLY.167-.;2IMD_A:VAL.168-.;2IMD_A:PRO.169-.;2IMD_A:THR.170-.;2IMD_A:MSE.171-.;2IMD_A:TRP.179-.;2IMD_A:GLY.180-.;2IMD_A:ASN.181-.;2IMD_A:ASP.182-.;2IMD_A:ARG.183-.;2IMD_A:LEU.184-.;2IMD_B:PO4..-C 9.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 2.0 False 13.66;13.28;14.46;15.38;15.8;12.94;13.64;14.42;15.31;12.98;13.04;14.45;14.52;16.12;19.12;16.16;17.2;20.74;20.33;20.81 13.660000801086426;13.279999732971191;14.460000038146973;15.380000114440918;15.800000190734863;12.9399995803833;13.640000343322754;14.420000076293945;15.3100004196167;12.979999542236328;13.039999961853027;14.449999809265137;14.520000457763672;16.1200008392334;19.1200008392334;16.15999984741211;17.200000762939453;20.740001678466797;20.329999923706055;20.809999465942383 13.910000324249268;13.660000801086426;13.640000343322754;13.539999961853027;13.775000095367432;13.539999961853027;13.600000381469727;14.130000114440918;14.600000381469727;14.039999961853027;14.680000305175781;15.020000457763672;14.855000019073486;14.600000381469727;14.34000015258789;16.285000801086426;16.369998931884766;17.200000762939453;17.530000686645508;17.530000686645508 False 20.0 20.0 0.0 0.1798570156097412 0.9161665439605712 1.6 0.23 0.19 12.97 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.7 9.14 2001.0 1.983659274983252 22.25465317971394 19.479999542236328 1.6 1.5 2.2 2IMD True 0.04 False True 2IMD_GSH_D 2imd 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.6 2imd__1__1.A_2.A__2.B_2.D_2.E_2.F 2imd 1 holo 66 37 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.B;2.D;2.E;2.F A;A;A;A 2;3;4;5 2imd__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 40.6024;36.04495000000001;32.86865 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 14 2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_13_type:hydrophobic_contacts;2.A_179_type:hydrophobic_contacts;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.H;2.B;2.F;1.H;2.E A;A;A;A;A 7;2;5;7;4 2.A_13_12;2.A_182_181;2.A_53_52;2.A_181_180;2.A_168_167;2.A_179_178;1.A_59_58;1.A_183_182 1.A_53_52;1.A_59_58;1.A_182_181;1.A_183_182;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_14_13;2.A_39_38;2.A_43_42;2.A_46_45;2.A_48_47;2.A_53_52;2.A_63_62;2.A_66_65;2.A_70_69;2.A_166_165;2.A_167_166;2.A_168_167;2.A_169_168;2.A_179_178;2.A_180_179;2.A_181_180;2.A_182_181;2.A_183_182 4.0 2.64 12.0 1.93 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['68.88'] ['53.53'] ['2.94'] ['5.00'] ['45.65'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.04', '7.89'] ['1.31', '1.39'] ['CG1,CB1,CA1', 'CA3,N3,C2'] ['29', '302'] ['113.84', '122.34'] ['2.33', '1.44'] ['1.05', '2.27'] ['3.20', '-5.18'] ['121.31', '114.88'] Some GSH -1583627 64 2IME__E__GSH__D 0.94 0.092 20.13 1.0 22.0 1.0 A 301.0 E 3.0 . D False 0.064;0.078;0.071;0.09;0.104;0.076;0.1;0.182;0.138;0.08;0.122;0.095;0.127;0.099;0.097;0.137;0.078;0.124;0.103;0.149;0.088;0.083;0.13;0.077;0.08;0.097;0.105;0.077;0.105;0.076;0.097;0.109;0.086;0.11;0.121 -0.696;-0.505;-0.485;-0.071;0.384;-0.388;0.306;2.217;1.095;-0.453;0.731;-0.551;0.797;-0.034;0.015;0.645;-0.817;0.699;-0.042;1.353;0.057;-0.093;0.94;-0.373;-0.186;0.078;0.234;-0.322;0.195;-0.302;0.146;0.145;-0.327;-0.097;0.62 0.966;0.965;0.968;0.956;0.964;0.978;0.965;0.968;0.972;0.963;0.969;0.946;0.914;0.927;0.916;0.904;0.969;0.959;0.976;0.939;0.94;0.968;0.964;0.96;0.969;0.91;0.892;0.983;0.981;0.966;0.964;0.98;0.972;0.962;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.8;15.84;15.23;16.27;14.8;18.5;20.45;16.83;15.19;16.62;16.19;17.38;14.67;17.6;25.76;19.71;15.64;15.04;13.75;16.28;13.54;15.76;14.17;14.83;15.58;16.31;16.88;13.86;16.78;15.69;15.53;15.61;14.32;13.58;15.98;15.53;16.12;19.16;17.32;17.66;14.96;16.27;17.06;15.97;17.93;17.96;15.19;15.99;15.84;17.73;16.16;15.01;16.62;15.83;17.93;19.3;21.54;19.82;15.01;15.62;15.95;16.65;15.9;16.82;16.06;21.03;16.31;15.84;16.78;17.33;16.59;17.39;17.04;18.05;18.84;18.08;18.16;19.41;18.35;20.69;20.87;19.78;21.77;20.97;21.54;21.46;20.25;22.21;24.01;23.75;23.01;23.1;24.5;30.83;29.17;28.9;28.54;28.47;28.6;30.23;28.32;30.84;25.47;23.93;24.59;24.5;24.37;24.38;27.21;29.27;22.7;31.27;32.01;30.44;29.15;31.79;41.25;30.88;31.63;30.92;31.73;32.15;35.11;42.29;42.21;19.96;20.64;20.22;19.37;21.84;21.36;21.31;26.07;26.45;17.51;16.87;17.21;16.75;16.66;17.56;17.24;17.17;15.11;17.38;16.75;16.68;16.66;17.69;15.52;18.72;14.73;15.66;15.3;17.72;15.2;13.51;14.82;14.89;17.11;18.18;18.09;17.68;18.53;17.53;16.6;18.67;16.14;17.17;18.3;19.29;18.32;19.5;17.65;17.63;19.29;19.54;16.63;18.84;16.65;16.75;17.83;17.61;16.49;17.88;17.82;16.98;18.0;16.78;19.14;21.14;16.86;17.28;15.79;17.08;16.95;17.07;18.23;18.86;17.96;15.56;19.04;19.95;17.99;17.04;15.17;17.31;16.93;16.29;16.42;15.97;14.51;15.73;14.63;18.07;14.47;15.02;14.63;15.02;16.04;14.82;12.31;16.06;15.36;15.72;17.21;16.38;15.78;15.91;17.75;15.8;16.44;16.83;16.61;15.47;17.97;18.76;17.05;15.31;16.47;16.69;17.26;16.97;16.3;16.97;17.81;15.69;17.34;20.21;16.52;20.42;18.69;15.48;14.93;15.18;14.64;13.94;16.04;14.74;15.55;16.39;18.48;19.25;15.33;15.45;15.99;15.66;17.95;14.83;16.69;15.0;20.84;14.17;15.91;15.95;16.3;15.18;15.87;20.16;14.74;16.91;14.21;15.2;16.39;17.08;17.5;17.99;16.6;14.42;17.42;17.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IME_A:ASP.8-.;2IME_A:LEU.10-.;2IME_A:SER.11-.;2IME_A:PRO.12-.;2IME_A:PHE.13-.;2IME_A:SER.14-.;2IME_A:TYR.15-.;2IME_A:LEU.16-.;2IME_A:ALA.17-.;2IME_A:LEU.39-.;2IME_A:VAL.42-D;2IME_A:LYS.43-.;2IME_A:ILE.46-.;2IME_A:ASN.48-.;2IME_A:SER.52-.;2IME_A:ASN.53-.;2IME_A:LYS.59-.;2IME_A:LEU.63-.;2IME_A:ASP.66-.;2IME_A:LEU.67-.;2IME_A:TRP.70-.;2IME_A:TRP.114-.;2IME_A:VAL.165-.;2IME_A:PHE.166-.;2IME_A:GLY.167-.;2IME_A:VAL.168-.;2IME_A:PRO.169-.;2IME_A:THR.170-.;2IME_A:MET.171-.;2IME_A:TRP.179-.;2IME_A:GLY.180-.;2IME_A:ASN.181-.;2IME_A:ASP.182-.;2IME_A:ARG.183-.;2IME_A:LEU.184-. 3.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 2.0 False 19.16;18.33;18.05;18.38;20.4;21.82;18.68;18.08;16.71;18.1;16.07;19.6;15.4;18.28;20.73;23.27;23.68;25.86;25.63;24.92 19.15999984741211;18.329999923706055;18.049999237060547;18.3799991607666;20.399999618530273;21.81999969482422;18.68000030517578;18.079999923706055;16.71000099182129;18.100000381469727;16.06999969482422;19.600000381469727;15.399999618530273;19.65999984741211;22.329999923706055;23.270000457763672;23.68000030517578;25.85999870300293;25.630001068115234;24.920000076293945 16.690000534057617;16.600000381469727;16.469999313354492;16.34999942779541;16.68000030517578;17.06999969482422;16.855000495910645;17.959999084472656;19.15999984741211;18.06999969482422;18.6850004196167;18.765000343322754;18.079999923706055;18.059999465942383;17.65999984741211;21.81999969482422;20.230000495910645;20.420000076293945;19.94999885559082;22.329999923706055 False 20.0 20.0 0.0 0.1740508079528808 0.926750421524048 1.7 0.24 0.19 5.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 10.84 1942.0 1.5769261048312733 25.037933690644945 22.295000076293945 1.7 1.7 8.2 2IME True 0.0499999999999999 False True 2IME_GSH_E 2ime 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.7 2ime__1__1.A_2.A__1.B_1.E_1.F_1.G 2ime 1 holo 66 31 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.E;1.F;1.G A;A;A;A 2;3;4;5 2ime__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 30.638399999999997;39.9535;32.82015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrophobic_contacts;1.A_179_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.I;1.G;1.F;1.I;1.B A;A;A;A;A 7;5;4;7;2 2.A_59_58;2.A_183_182;1.A_13_12;1.A_181_180;1.A_53_52;1.A_179_178;1.A_168_167;1.A_182_181 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_46_45;1.A_48_47;1.A_53_52;1.A_66_65;1.A_70_69;1.A_166_165;1.A_167_166;1.A_168_167;1.A_169_168;1.A_179_178;1.A_180_179;1.A_181_180;1.A_182_181;1.A_183_182;2.A_53_52;2.A_59_58;2.A_182_181;2.A_183_182 4.0 2.63 12.0 2.15 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['93.54'] ['53.57'] ['27.63'] ['0.00'] ['20.96'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.62', '7.83'] ['1.30', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '372', '2669', '471', '3342', '34', '302'] ['113.84', '113.04', '122.02', '115.83', '111.16', '114.19', '122.34'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.12', '1.44'] ['0.42', '0.05', '0.27', '0.39', '0.03', '3.01', '0.04'] ['2.57', '-2.20', '-2.77', '2.05', '-2.46', '-5.44', '-2.45'] ['119.84', '108.13', '116.95', '119.39', '104.47', '108.08', '118.82'] Some GSH -1583628 65 2IME__E__GSH__C 0.94 0.092 20.13 1.0 22.0 1.0 A 301.0 E 3.0 . C True 0.064;0.078;0.071;0.09;0.104;0.076;0.1;0.182;0.138;0.08;0.122;0.095;0.127;0.099;0.097;0.137;0.078;0.124;0.103;0.149;0.088;0.083;0.13;0.077;0.08;0.097;0.105;0.077;0.105;0.076;0.097;0.109;0.086;0.11;0.121;0.255 -0.696;-0.505;-0.485;-0.071;0.384;-0.388;0.306;2.217;1.095;-0.453;0.731;-0.551;0.797;-0.034;0.015;0.645;-0.817;0.699;-0.042;1.353;0.057;-0.093;0.94;-0.373;-0.186;0.078;0.234;-0.322;0.195;-0.302;0.146;0.145;-0.327;-0.097;0.62;nan 0.966;0.965;0.968;0.956;0.964;0.978;0.965;0.968;0.972;0.963;0.969;0.946;0.914;0.927;0.916;0.904;0.969;0.959;0.976;0.939;0.94;0.968;0.964;0.96;0.969;0.91;0.892;0.983;0.981;0.966;0.964;0.98;0.972;0.962;0.938;0.859 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 15.8;15.84;15.23;16.27;14.8;18.5;20.45;16.83;15.19;16.62;16.19;17.38;14.67;17.6;25.76;19.71;15.64;15.04;13.75;16.28;13.54;15.76;14.17;14.83;15.58;16.31;16.88;13.86;16.78;15.69;15.53;15.61;14.32;13.58;15.98;15.53;16.12;19.16;17.32;17.66;14.96;16.27;17.06;15.97;17.93;17.96;15.19;15.99;15.84;17.73;16.16;15.01;16.62;15.83;17.93;19.3;21.54;19.82;15.01;15.62;15.95;16.65;15.9;16.82;16.06;21.03;16.31;15.84;16.78;17.33;16.59;17.39;17.04;18.05;18.84;18.08;18.16;19.41;18.35;20.69;20.87;19.78;21.77;21.25;21.69;19.23;20.25;22.21;24.01;23.75;23.01;23.1;24.5;30.83;29.17;28.9;28.54;28.47;28.6;30.23;28.32;30.84;25.47;23.93;24.59;24.5;24.37;24.38;27.21;29.27;22.7;31.27;32.01;30.44;29.15;31.79;41.25;30.88;31.63;30.92;31.73;32.15;35.11;42.29;42.21;19.96;20.64;20.22;19.37;21.84;21.36;21.31;26.07;26.45;17.51;16.87;17.21;16.75;16.66;17.56;17.24;17.17;15.11;17.38;16.75;16.68;16.66;17.69;15.52;18.72;14.73;15.66;15.3;17.72;15.2;13.51;14.82;14.89;17.11;18.18;18.09;17.68;18.53;17.53;16.6;18.67;16.14;17.17;18.3;19.29;18.32;19.5;17.65;17.63;19.29;19.54;16.63;18.84;16.65;16.75;17.83;17.61;16.49;17.88;17.82;16.98;18.0;16.78;19.14;21.14;16.86;17.28;15.79;17.08;16.95;17.07;18.23;18.86;17.96;15.56;19.04;19.95;17.99;17.04;15.17;17.31;16.93;16.29;16.42;15.97;14.51;15.73;14.63;18.07;14.47;15.02;14.63;15.02;16.04;14.82;12.31;16.06;15.36;15.72;17.21;16.38;15.78;15.91;17.75;15.8;16.44;16.83;16.61;15.47;17.97;18.76;17.05;15.31;16.47;16.69;17.26;16.97;16.3;16.97;17.81;15.69;17.34;20.21;16.52;20.42;18.69;15.48;14.93;15.18;14.64;13.94;16.04;14.74;15.55;16.39;18.48;19.25;15.33;15.45;15.99;15.66;17.95;14.83;16.69;15.0;20.84;14.17;15.91;15.95;16.3;15.18;15.87;20.16;14.74;16.91;14.21;15.2;16.39;17.08;17.5;17.99;16.6;14.42;17.42;17.36;35.7;36.59;35.56;36.14;34.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IME_A:ASP.8-.;2IME_A:LEU.10-.;2IME_A:SER.11-.;2IME_A:PRO.12-.;2IME_A:PHE.13-.;2IME_A:SER.14-.;2IME_A:TYR.15-.;2IME_A:LEU.16-.;2IME_A:ALA.17-.;2IME_A:LEU.39-.;2IME_A:VAL.42-C;2IME_A:LYS.43-.;2IME_A:ILE.46-.;2IME_A:ASN.48-.;2IME_A:SER.52-.;2IME_A:ASN.53-.;2IME_A:LYS.59-.;2IME_A:LEU.63-.;2IME_A:ASP.66-.;2IME_A:LEU.67-.;2IME_A:TRP.70-.;2IME_A:TRP.114-.;2IME_A:VAL.165-.;2IME_A:PHE.166-.;2IME_A:GLY.167-.;2IME_A:VAL.168-.;2IME_A:PRO.169-.;2IME_A:THR.170-.;2IME_A:MET.171-.;2IME_A:TRP.179-.;2IME_A:GLY.180-.;2IME_A:ASN.181-.;2IME_A:ASP.182-.;2IME_A:ARG.183-.;2IME_A:LEU.184-.;2IME_B:PO4..-C 8.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 2.0 False 19.16;18.33;18.05;18.38;20.4;21.82;18.68;18.08;16.71;18.1;16.07;19.6;15.4;19.66;22.33;23.27;23.68;25.86;25.63;24.92 19.15999984741211;18.329999923706055;18.049999237060547;18.3799991607666;20.399999618530273;21.81999969482422;18.68000030517578;18.079999923706055;16.71000099182129;18.100000381469727;16.06999969482422;19.600000381469727;15.399999618530273;19.65999984741211;22.329999923706055;23.270000457763672;23.68000030517578;25.85999870300293;25.630001068115234;24.920000076293945 16.690000534057617;16.600000381469727;16.469999313354492;16.34999942779541;16.68000030517578;17.06999969482422;16.855000495910645;17.959999084472656;19.15999984741211;18.06999969482422;18.6850004196167;18.765000343322754;18.079999923706055;18.059999465942383;17.65999984741211;21.81999969482422;20.230000495910645;20.420000076293945;19.94999885559082;22.329999923706055 False 20.0 20.0 0.0 0.1746461391448974 0.926750421524048 1.7 0.24 0.19 5.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 10.84 1942.0 1.5769261048312733 25.037933690644945 22.295000076293945 1.7 1.7 8.2 2IME True 0.0499999999999999 False True 2IME_GSH_E 2ime 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.7 2ime__1__1.A_2.A__1.B_1.E_1.F_1.G 2ime 1 holo 66 31 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.E;1.F;1.G A;A;A;A 2;3;4;5 2ime__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 30.638399999999997;39.9535;32.82015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrophobic_contacts;1.A_179_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.I;1.G;1.F;1.I;1.B A;A;A;A;A 7;5;4;7;2 2.A_59_58;2.A_183_182;1.A_13_12;1.A_181_180;1.A_53_52;1.A_179_178;1.A_168_167;1.A_182_181 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_46_45;1.A_48_47;1.A_53_52;1.A_66_65;1.A_70_69;1.A_166_165;1.A_167_166;1.A_168_167;1.A_169_168;1.A_179_178;1.A_180_179;1.A_181_180;1.A_182_181;1.A_183_182;2.A_53_52;2.A_59_58;2.A_182_181;2.A_183_182 4.0 2.74 12.0 2.06 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['93.54'] ['53.57'] ['27.63'] ['0.00'] ['20.96'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['3.62', '2.18', '7.83'] ['1.30', '1.55', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA3,N3,C2'] ['29', '372', '2669', '471', '3342', '34', '85', '302'] ['113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '109.76', '122.34'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '2.06', '1.44'] ['0.42', '0.05', '0.27', '0.39', '0.03', '2.63', '0.34', '0.04'] ['2.57', '-2.20', '-2.77', '2.05', '-2.46', '-3.52', '3.45', '-2.45'] ['119.84', '108.13', '116.95', '119.39', '104.47', '106.26', '116.89', '118.82'] Some GSH -1583632 69 2IME__E__GSH__D 0.94 0.092 20.13 1.0 22.0 1.0 A 301.0 E 3.0 . D False 0.064;0.078;0.071;0.09;0.104;0.076;0.1;0.182;0.138;0.08;0.122;0.095;0.127;0.099;0.097;0.137;0.078;0.124;0.103;0.149;0.088;0.083;0.13;0.077;0.08;0.097;0.105;0.077;0.105;0.076;0.097;0.109;0.086;0.11;0.121 -0.696;-0.505;-0.485;-0.071;0.384;-0.388;0.306;2.217;1.095;-0.453;0.731;-0.551;0.797;-0.034;0.015;0.645;-0.817;0.699;-0.042;1.353;0.057;-0.093;0.94;-0.373;-0.186;0.078;0.234;-0.322;0.195;-0.302;0.146;0.145;-0.327;-0.097;0.62 0.966;0.965;0.968;0.956;0.964;0.978;0.965;0.968;0.972;0.963;0.969;0.946;0.914;0.927;0.916;0.904;0.969;0.959;0.976;0.939;0.94;0.968;0.964;0.96;0.969;0.91;0.892;0.983;0.981;0.966;0.964;0.98;0.972;0.962;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.8;15.84;15.23;16.27;14.8;18.5;20.45;16.83;15.19;16.62;16.19;17.38;14.67;17.6;25.76;19.71;15.64;15.04;13.75;16.28;13.54;15.76;14.17;14.83;15.58;16.31;16.88;13.86;16.78;15.69;15.53;15.61;14.32;13.58;15.98;15.53;16.12;19.16;17.32;17.66;14.96;16.27;17.06;15.97;17.93;17.96;15.19;15.99;15.84;17.73;16.16;15.01;16.62;15.83;17.93;19.3;21.54;19.82;15.01;15.62;15.95;16.65;15.9;16.82;16.06;21.03;16.31;15.84;16.78;17.33;16.59;17.39;17.04;18.05;18.84;18.08;18.16;19.41;18.35;20.69;20.87;19.78;21.77;20.97;21.54;21.46;20.25;22.21;24.01;23.75;23.01;23.1;24.5;30.83;29.17;28.9;28.54;28.47;28.6;30.23;28.32;30.84;25.47;23.93;24.59;24.5;24.37;24.38;27.21;29.27;22.7;31.27;32.01;30.44;29.15;31.79;41.25;30.88;31.63;30.92;31.73;32.15;35.11;42.29;42.21;19.96;20.64;20.22;19.37;21.84;21.36;21.31;26.07;26.45;17.51;16.87;17.21;16.75;16.66;17.56;17.24;17.17;15.11;17.38;16.75;16.68;16.66;17.69;15.52;18.72;14.73;15.66;15.3;17.72;15.2;13.51;14.82;14.89;17.11;18.18;18.09;17.68;18.53;17.53;16.6;18.67;16.14;17.17;18.3;19.29;18.32;19.5;17.65;17.63;19.29;19.54;16.63;18.84;16.65;16.75;17.83;17.61;16.49;17.88;17.82;16.98;18.0;16.78;19.14;21.14;16.86;17.28;15.79;17.08;16.95;17.07;18.23;18.86;17.96;15.56;19.04;19.95;17.99;17.04;15.17;17.31;16.93;16.29;16.42;15.97;14.51;15.73;14.63;18.07;14.47;15.02;14.63;15.02;16.04;14.82;12.31;16.06;15.36;15.72;17.21;16.38;15.78;15.91;17.75;15.8;16.44;16.83;16.61;15.47;17.97;18.76;17.05;15.31;16.47;16.69;17.26;16.97;16.3;16.97;17.81;15.69;17.34;20.21;16.52;20.42;18.69;15.48;14.93;15.18;14.64;13.94;16.04;14.74;15.55;16.39;18.48;19.25;15.33;15.45;15.99;15.66;17.95;14.83;16.69;15.0;20.84;14.17;15.91;15.95;16.3;15.18;15.87;20.16;14.74;16.91;14.21;15.2;16.39;17.08;17.5;17.99;16.6;14.42;17.42;17.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IME_A:ASP.8-.;2IME_A:LEU.10-.;2IME_A:SER.11-.;2IME_A:PRO.12-.;2IME_A:PHE.13-.;2IME_A:SER.14-.;2IME_A:TYR.15-.;2IME_A:LEU.16-.;2IME_A:ALA.17-.;2IME_A:LEU.39-.;2IME_A:VAL.42-D;2IME_A:LYS.43-.;2IME_A:ILE.46-.;2IME_A:ASN.48-.;2IME_A:SER.52-.;2IME_A:ASN.53-.;2IME_A:LYS.59-.;2IME_A:LEU.63-.;2IME_A:ASP.66-.;2IME_A:LEU.67-.;2IME_A:TRP.70-.;2IME_A:TRP.114-.;2IME_A:VAL.165-.;2IME_A:PHE.166-.;2IME_A:GLY.167-.;2IME_A:VAL.168-.;2IME_A:PRO.169-.;2IME_A:THR.170-.;2IME_A:MET.171-.;2IME_A:TRP.179-.;2IME_A:GLY.180-.;2IME_A:ASN.181-.;2IME_A:ASP.182-.;2IME_A:ARG.183-.;2IME_A:LEU.184-. 3.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 2.0 False 19.16;18.33;18.05;18.38;20.4;21.82;18.68;18.08;16.71;18.1;16.07;19.6;15.4;18.28;20.73;23.27;23.68;25.86;25.63;24.92 19.15999984741211;18.329999923706055;18.049999237060547;18.3799991607666;20.399999618530273;21.81999969482422;18.68000030517578;18.079999923706055;16.71000099182129;18.100000381469727;16.06999969482422;19.600000381469727;15.399999618530273;19.65999984741211;22.329999923706055;23.270000457763672;23.68000030517578;25.85999870300293;25.630001068115234;24.920000076293945 16.690000534057617;16.600000381469727;16.469999313354492;16.34999942779541;16.68000030517578;17.06999969482422;16.855000495910645;17.959999084472656;19.15999984741211;18.06999969482422;18.6850004196167;18.765000343322754;18.079999923706055;18.059999465942383;17.65999984741211;21.81999969482422;20.230000495910645;20.420000076293945;19.94999885559082;22.329999923706055 False 20.0 20.0 0.0 0.1740508079528808 0.926750421524048 1.7 0.24 0.19 5.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 10.84 1942.0 1.5769261048312733 25.037933690644945 22.295000076293945 1.7 1.7 8.2 2IME True 0.0499999999999999 False True 2IME_GSH_E 2ime 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.7 2ime__1__1.A_2.A__2.B_2.E_2.F_2.G 2ime 1 holo 66 31 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.B;2.E;2.F;2.G A;A;A;A 2;3;4;5 2ime__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 40.4876;35.8795;32.82015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_13_type:hydrophobic_contacts;2.A_179_type:hydrophobic_contacts;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.I;2.B;2.G;2.F;1.I A;A;A;A;A 7;2;5;4;7 2.A_13_12;2.A_182_181;2.A_53_52;2.A_181_180;2.A_168_167;2.A_179_178;1.A_59_58;1.A_183_182 1.A_53_52;1.A_59_58;1.A_182_181;1.A_183_182;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_14_13;2.A_39_38;2.A_43_42;2.A_46_45;2.A_48_47;2.A_53_52;2.A_66_65;2.A_70_69;2.A_166_165;2.A_167_166;2.A_168_167;2.A_169_168;2.A_179_178;2.A_180_179;2.A_181_180;2.A_182_181;2.A_183_182 4.0 2.63 12.0 2.15 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['93.54'] ['53.57'] ['27.63'] ['0.00'] ['20.96'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.62', '7.83'] ['1.30', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '372', '2669', '471', '3342', '34', '302'] ['113.84', '113.04', '122.02', '115.83', '111.16', '114.19', '122.34'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.12', '1.44'] ['0.42', '0.05', '0.27', '0.39', '0.03', '3.01', '0.04'] ['2.57', '-2.20', '-2.77', '2.05', '-2.46', '-5.44', '-2.45'] ['119.84', '108.13', '116.95', '119.39', '104.47', '108.08', '118.82'] Some GSH -1583633 70 2IME__E__GSH__C 0.94 0.092 20.13 1.0 22.0 1.0 A 301.0 E 3.0 . C True 0.064;0.078;0.071;0.09;0.104;0.076;0.1;0.182;0.138;0.08;0.122;0.095;0.127;0.099;0.097;0.137;0.078;0.124;0.103;0.149;0.088;0.083;0.13;0.077;0.08;0.097;0.105;0.077;0.105;0.076;0.097;0.109;0.086;0.11;0.121;0.255 -0.696;-0.505;-0.485;-0.071;0.384;-0.388;0.306;2.217;1.095;-0.453;0.731;-0.551;0.797;-0.034;0.015;0.645;-0.817;0.699;-0.042;1.353;0.057;-0.093;0.94;-0.373;-0.186;0.078;0.234;-0.322;0.195;-0.302;0.146;0.145;-0.327;-0.097;0.62;nan 0.966;0.965;0.968;0.956;0.964;0.978;0.965;0.968;0.972;0.963;0.969;0.946;0.914;0.927;0.916;0.904;0.969;0.959;0.976;0.939;0.94;0.968;0.964;0.96;0.969;0.91;0.892;0.983;0.981;0.966;0.964;0.98;0.972;0.962;0.938;0.859 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7857142857142857;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 15.8;15.84;15.23;16.27;14.8;18.5;20.45;16.83;15.19;16.62;16.19;17.38;14.67;17.6;25.76;19.71;15.64;15.04;13.75;16.28;13.54;15.76;14.17;14.83;15.58;16.31;16.88;13.86;16.78;15.69;15.53;15.61;14.32;13.58;15.98;15.53;16.12;19.16;17.32;17.66;14.96;16.27;17.06;15.97;17.93;17.96;15.19;15.99;15.84;17.73;16.16;15.01;16.62;15.83;17.93;19.3;21.54;19.82;15.01;15.62;15.95;16.65;15.9;16.82;16.06;21.03;16.31;15.84;16.78;17.33;16.59;17.39;17.04;18.05;18.84;18.08;18.16;19.41;18.35;20.69;20.87;19.78;21.77;21.25;21.69;19.23;20.25;22.21;24.01;23.75;23.01;23.1;24.5;30.83;29.17;28.9;28.54;28.47;28.6;30.23;28.32;30.84;25.47;23.93;24.59;24.5;24.37;24.38;27.21;29.27;22.7;31.27;32.01;30.44;29.15;31.79;41.25;30.88;31.63;30.92;31.73;32.15;35.11;42.29;42.21;19.96;20.64;20.22;19.37;21.84;21.36;21.31;26.07;26.45;17.51;16.87;17.21;16.75;16.66;17.56;17.24;17.17;15.11;17.38;16.75;16.68;16.66;17.69;15.52;18.72;14.73;15.66;15.3;17.72;15.2;13.51;14.82;14.89;17.11;18.18;18.09;17.68;18.53;17.53;16.6;18.67;16.14;17.17;18.3;19.29;18.32;19.5;17.65;17.63;19.29;19.54;16.63;18.84;16.65;16.75;17.83;17.61;16.49;17.88;17.82;16.98;18.0;16.78;19.14;21.14;16.86;17.28;15.79;17.08;16.95;17.07;18.23;18.86;17.96;15.56;19.04;19.95;17.99;17.04;15.17;17.31;16.93;16.29;16.42;15.97;14.51;15.73;14.63;18.07;14.47;15.02;14.63;15.02;16.04;14.82;12.31;16.06;15.36;15.72;17.21;16.38;15.78;15.91;17.75;15.8;16.44;16.83;16.61;15.47;17.97;18.76;17.05;15.31;16.47;16.69;17.26;16.97;16.3;16.97;17.81;15.69;17.34;20.21;16.52;20.42;18.69;15.48;14.93;15.18;14.64;13.94;16.04;14.74;15.55;16.39;18.48;19.25;15.33;15.45;15.99;15.66;17.95;14.83;16.69;15.0;20.84;14.17;15.91;15.95;16.3;15.18;15.87;20.16;14.74;16.91;14.21;15.2;16.39;17.08;17.5;17.99;16.6;14.42;17.42;17.36;35.7;36.59;35.56;36.14;34.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;D;C;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;A;B 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IME_A:ASP.8-.;2IME_A:LEU.10-.;2IME_A:SER.11-.;2IME_A:PRO.12-.;2IME_A:PHE.13-.;2IME_A:SER.14-.;2IME_A:TYR.15-.;2IME_A:LEU.16-.;2IME_A:ALA.17-.;2IME_A:LEU.39-.;2IME_A:VAL.42-C;2IME_A:LYS.43-.;2IME_A:ILE.46-.;2IME_A:ASN.48-.;2IME_A:SER.52-.;2IME_A:ASN.53-.;2IME_A:LYS.59-.;2IME_A:LEU.63-.;2IME_A:ASP.66-.;2IME_A:LEU.67-.;2IME_A:TRP.70-.;2IME_A:TRP.114-.;2IME_A:VAL.165-.;2IME_A:PHE.166-.;2IME_A:GLY.167-.;2IME_A:VAL.168-.;2IME_A:PRO.169-.;2IME_A:THR.170-.;2IME_A:MET.171-.;2IME_A:TRP.179-.;2IME_A:GLY.180-.;2IME_A:ASN.181-.;2IME_A:ASP.182-.;2IME_A:ARG.183-.;2IME_A:LEU.184-.;2IME_B:PO4..-C 8.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 2.0 False 19.16;18.33;18.05;18.38;20.4;21.82;18.68;18.08;16.71;18.1;16.07;19.6;15.4;19.66;22.33;23.27;23.68;25.86;25.63;24.92 19.15999984741211;18.329999923706055;18.049999237060547;18.3799991607666;20.399999618530273;21.81999969482422;18.68000030517578;18.079999923706055;16.71000099182129;18.100000381469727;16.06999969482422;19.600000381469727;15.399999618530273;19.65999984741211;22.329999923706055;23.270000457763672;23.68000030517578;25.85999870300293;25.630001068115234;24.920000076293945 16.690000534057617;16.600000381469727;16.469999313354492;16.34999942779541;16.68000030517578;17.06999969482422;16.855000495910645;17.959999084472656;19.15999984741211;18.06999969482422;18.6850004196167;18.765000343322754;18.079999923706055;18.059999465942383;17.65999984741211;21.81999969482422;20.230000495910645;20.420000076293945;19.94999885559082;22.329999923706055 False 20.0 20.0 0.0 0.1746461391448974 0.926750421524048 1.7 0.24 0.19 5.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.79 10.84 1942.0 1.5769261048312733 25.037933690644945 22.295000076293945 1.7 1.7 8.2 2IME True 0.0499999999999999 False True 2IME_GSH_E 2ime 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.7 2ime__1__1.A_2.A__2.B_2.E_2.F_2.G 2ime 1 holo 66 31 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.B;2.E;2.F;2.G A;A;A;A 2;3;4;5 2ime__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 40.4876;35.8795;32.82015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_13_type:hydrophobic_contacts;2.A_179_type:hydrophobic_contacts;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.I;2.B;2.G;2.F;1.I A;A;A;A;A 7;2;5;4;7 2.A_13_12;2.A_182_181;2.A_53_52;2.A_181_180;2.A_168_167;2.A_179_178;1.A_59_58;1.A_183_182 1.A_53_52;1.A_59_58;1.A_182_181;1.A_183_182;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_14_13;2.A_39_38;2.A_43_42;2.A_46_45;2.A_48_47;2.A_53_52;2.A_66_65;2.A_70_69;2.A_166_165;2.A_167_166;2.A_168_167;2.A_169_168;2.A_179_178;2.A_180_179;2.A_181_180;2.A_182_181;2.A_183_182 4.0 2.74 12.0 2.06 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['93.54'] ['53.57'] ['27.63'] ['0.00'] ['20.96'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['3.62', '2.18', '7.83'] ['1.30', '1.55', '1.38'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA3,N3,C2'] ['29', '372', '2669', '471', '3342', '34', '85', '302'] ['113.84', '113.04', '122.02', '115.83', '111.16', '111.28', '109.76', '122.34'] ['2.33', '2.23', '1.83', '1.73', '2.72', '1.43', '2.06', '1.44'] ['0.42', '0.05', '0.27', '0.39', '0.03', '2.63', '0.34', '0.04'] ['2.57', '-2.20', '-2.77', '2.05', '-2.46', '-3.52', '3.45', '-2.45'] ['119.84', '108.13', '116.95', '119.39', '104.47', '106.26', '116.89', '118.82'] Some GSH -1583758 195 2IMF__E__GSH 0.972 0.064 15.77 1.0 20.0 1.0 A 301.0 E 3.0 . True 0.093;0.103;0.1;0.097;0.095;0.079;0.08;0.12;0.092;0.073;0.067;0.068;0.06;0.065;0.093;0.05;0.055;0.071;0.065;0.07;0.053;0.073;0.067;0.092;0.062;0.114;0.121;0.078;0.108;0.076;0.086;0.062;0.057;0.081;0.081;0.078;0.073 0.1;0.782;0.45;0.466;0.77;0.01;0.309;1.343;0.519;-0.208;-0.325;-0.714;-0.673;-0.356;0.303;-0.661;-0.945;-0.274;-0.419;-0.307;-0.609;0.129;-0.325;0.667;-0.24;1.232;1.036;0.11;0.69;0.24;0.304;-0.417;-0.567;-0.257;0.056;nan;nan 0.975;0.986;0.981;0.981;0.984;0.987;0.971;0.978;0.979;0.971;0.953;0.932;0.948;0.912;0.857;0.958;0.967;0.979;0.986;0.961;0.965;0.976;0.969;0.971;0.99;0.972;0.976;0.973;0.989;0.979;0.98;0.985;0.983;0.982;0.982;0.974;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0 11.49;12.82;11.24;11.63;12.33;13.93;13.7;14.23;12.33;13.3;12.91;13.42;13.9;15.55;20.44;19.0;12.17;12.2;13.19;12.18;12.89;12.43;11.0;11.1;13.1;12.05;11.74;12.11;12.94;11.89;11.89;12.42;11.86;12.34;11.1;10.88;13.54;14.02;15.75;14.99;11.56;11.71;12.46;12.81;11.22;12.74;11.35;12.57;12.02;12.5;12.59;12.52;13.32;12.8;12.4;14.58;14.83;15.72;12.93;12.44;13.68;13.24;13.54;14.01;15.07;13.98;12.34;12.61;13.94;14.52;13.57;14.66;14.99;14.6;14.92;15.26;14.57;16.58;16.54;20.5;20.05;17.78;20.1;21.49;21.31;25.03;17.34;18.81;20.41;21.54;16.85;16.92;19.96;28.98;28.65;23.88;24.39;23.37;24.43;24.79;26.51;25.31;22.25;18.31;19.16;20.91;21.97;18.8;21.99;22.37;22.3;26.53;27.5;26.23;24.82;26.94;35.67;24.82;24.96;23.65;22.95;25.82;29.6;28.6;31.53;16.07;14.6;14.9;15.5;16.32;16.26;15.61;16.46;21.59;12.89;13.03;13.66;12.97;14.59;13.2;19.52;14.22;13.01;13.18;11.58;12.18;13.5;14.05;12.44;15.63;11.14;11.22;13.26;13.59;12.5;12.11;13.27;12.05;14.04;13.76;13.88;15.25;13.69;11.81;14.56;14.37;13.12;12.59;13.95;12.75;14.22;15.31;14.21;13.24;13.74;15.92;13.65;13.19;13.87;13.07;12.48;12.6;12.71;11.51;13.89;11.43;15.07;13.82;14.95;17.48;13.18;14.89;15.36;13.46;14.69;13.86;15.08;14.45;15.02;13.85;14.19;14.14;13.85;13.77;12.34;12.38;12.51;12.93;11.47;12.21;13.03;13.61;11.89;12.78;13.07;11.12;11.6;11.55;12.26;12.64;10.81;11.19;12.11;11.9;12.39;12.42;11.88;12.09;14.37;12.49;12.77;13.77;14.43;14.47;13.21;11.38;17.79;12.02;12.53;11.72;12.16;12.9;11.87;13.93;13.55;12.25;13.88;14.87;13.38;16.16;16.39;9.68;11.35;11.64;11.94;11.6;11.15;12.32;12.58;12.7;11.98;13.71;12.93;11.6;12.07;11.27;13.0;11.24;10.78;12.82;13.71;12.63;11.68;13.37;13.78;12.87;12.14;12.51;11.68;11.42;11.39;11.72;13.63;14.7;15.18;15.68;13.72;13.06;15.04;13.77;21.29;18.64;17.64;23.52;21.63;38.92;39.0;39.18;40.54;45.15;33.61;25.71;24.42;21.4;23.45;23.76;20.58;25.16;25.6;29.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5;15 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5;15 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5;15 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMF_A:ASP.8-.;2IMF_A:LEU.10-.;2IMF_A:SER.11-.;2IMF_A:PRO.12-.;2IMF_A:PHE.13-.;2IMF_A:SER.14-.;2IMF_A:TYR.15-.;2IMF_A:LEU.16-.;2IMF_A:ALA.17-.;2IMF_A:LEU.39-.;2IMF_A:VAL.42-.;2IMF_A:LYS.43-.;2IMF_A:ILE.46-.;2IMF_A:ASN.48-.;2IMF_A:SER.52-.;2IMF_A:ASN.53-.;2IMF_A:LYS.59-.;2IMF_A:LEU.63-.;2IMF_A:ASP.66-.;2IMF_A:LEU.67-.;2IMF_A:TRP.70-.;2IMF_A:TRP.114-.;2IMF_A:VAL.165-.;2IMF_A:PHE.166-.;2IMF_A:GLY.167-.;2IMF_A:VAL.168-.;2IMF_A:PRO.169-.;2IMF_A:THR.170-.;2IMF_A:MET.171-.;2IMF_A:TRP.179-.;2IMF_A:GLY.180-.;2IMF_A:ASN.181-.;2IMF_A:ASP.182-.;2IMF_A:ARG.183-.;2IMF_A:LEU.184-.;2IMF_B:PO4..-.;2IMF_F:TOM..-. 6.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 13.02;13.96;12.81;13.6;14.93;13.48;12.07;14.8;16.21;13.74;13.23;13.7;14.0;13.99;18.83;18.37;18.82;21.68;21.24;22.99 13.020000457763672;13.960000038146973;12.8100004196167;13.600000381469727;14.929999351501465;13.479999542236328;12.069999694824219;14.800000190734863;16.21000099182129;13.739999771118164;13.229999542236328;13.699999809265137;14.0;13.989999771118164;18.829999923706055;18.369998931884766;18.81999969482422;21.68000030517578;21.240001678466797;22.989999771118164 12.884999752044678;12.829999923706055;12.899999618530273;12.820000648498535;12.829999923706055;13.545000076293945;13.085000038146973;13.575000286102295;14.140000343322754;13.600000381469727;14.0;14.800000190734863;14.014999866485596;13.880000114440918;13.570000171661377;16.579999923706055;16.88499927520752;17.49000072479248;18.309999465942383;18.64000129699707 False 20.0 20.0 0.0 0.1773252487182617 0.6208429336547852 1.3 0.2080 0.1801 10.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.87 6.9 2013.0 1.776001729042792 20.94913029486656 17.85999870300293 1.3 1.3 2 2IMF True 0.0278999999999999 False True 2IMF_GSH_E 2imf 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.3 2imf__1__1.A_2.A__1.B_1.E_1.F_2.B_2.E_2.F 2imf 1 holo 98 72 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.E;1.F;2.B;2.E;2.F A;A;A;A;A;A 2;3;4;2;3;4 2imf__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 30.685700000000004;39.908249999999995;32.8669 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 25 16 1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_179_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.H;1.F;2.B;1.H;1.B A;A;A;A;A 6;4;2;6;2 2.A_183_182;2.A_59_58;1.A_13_12;1.A_181_180;1.A_48_47;1.A_53_52;1.A_168_167;1.A_179_178;1.A_182_181 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_39_38;1.A_43_42;1.A_46_45;1.A_48_47;1.A_53_52;1.A_66_65;1.A_70_69;1.A_166_165;1.A_167_166;1.A_168_167;1.A_169_168;1.A_179_178;1.A_180_179;1.A_181_180;1.A_182_181;1.A_183_182;2.A_53_52;2.A_59_58;2.A_182_181;2.A_183_182 14.0 2.21 18.0 1.87 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'N1,CA1,CB1,CG1'] ['677', '439', '42'] ['118.59', '53.23', '69.07'] ['49.20', '23.71', '32.62'] ['0.61', '0.15', '2.74'] ['4.58', '2.51', '4.76'] ['-25.65', '-45.00', '-155.45'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['4.97', '-2.19', '3.32', '6.08'] ['1.33', '1.47', '1.56', '1.35'] ['CB1,CA1,C1', 'O12,C1,O11', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['93', '7200', '471', '34', '366', '303'] ['110.30', '124.09', '115.83', '111.28', '116.54', '112.74'] ['2.38', '2.27', '1.73', '1.43', '2.02', '3.47'] ['7.56', '0.02', '0.10', '1.17', '0.07', '0.15'] ['5.53', '2.38', '2.46', '-2.50', '2.19', '2.11'] ['123.46', '129.48', '120.10', '107.72', '120.96', '120.06'] ['SG2', 'SG2', 'SG2', 'HSG', 'CB2'] ['1.43', '2.83', '2.98', '1.29', '2.38'] ['1.56', '0.60', '0.46', '0.92', '0.50'] ['0', '18', '32', '8', '27'] Some GSH -1583761 198 2IMF__E__GSH 0.972 0.064 15.77 1.0 20.0 1.0 A 301.0 E 3.0 . True 0.093;0.103;0.1;0.097;0.095;0.079;0.08;0.12;0.092;0.073;0.067;0.068;0.06;0.065;0.093;0.05;0.055;0.071;0.065;0.07;0.053;0.073;0.067;0.092;0.062;0.114;0.121;0.078;0.108;0.076;0.086;0.062;0.057;0.081;0.081;0.078;0.073 0.1;0.782;0.45;0.466;0.77;0.01;0.309;1.343;0.519;-0.208;-0.325;-0.714;-0.673;-0.356;0.303;-0.661;-0.945;-0.274;-0.419;-0.307;-0.609;0.129;-0.325;0.667;-0.24;1.232;1.036;0.11;0.69;0.24;0.304;-0.417;-0.567;-0.257;0.056;nan;nan 0.975;0.986;0.981;0.981;0.984;0.987;0.971;0.978;0.979;0.971;0.953;0.932;0.948;0.912;0.857;0.958;0.967;0.979;0.986;0.961;0.965;0.976;0.969;0.971;0.99;0.972;0.976;0.973;0.989;0.979;0.98;0.985;0.983;0.982;0.982;0.974;0.924 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.975;1.0;1.0;1.0;1.0;1.0;1.0;0.3;1.0 11.49;12.82;11.24;11.63;12.33;13.93;13.7;14.23;12.33;13.3;12.91;13.42;13.9;15.55;20.44;19.0;12.17;12.2;13.19;12.18;12.89;12.43;11.0;11.1;13.1;12.05;11.74;12.11;12.94;11.89;11.89;12.42;11.86;12.34;11.1;10.88;13.54;14.02;15.75;14.99;11.56;11.71;12.46;12.81;11.22;12.74;11.35;12.57;12.02;12.5;12.59;12.52;13.32;12.8;12.4;14.58;14.83;15.72;12.93;12.44;13.68;13.24;13.54;14.01;15.07;13.98;12.34;12.61;13.94;14.52;13.57;14.66;14.99;14.6;14.92;15.26;14.57;16.58;16.54;20.5;20.05;17.78;20.1;21.49;21.31;25.03;17.34;18.81;20.41;21.54;16.85;16.92;19.96;28.98;28.65;23.88;24.39;23.37;24.43;24.79;26.51;25.31;22.25;18.31;19.16;20.91;21.97;18.8;21.99;22.37;22.3;26.53;27.5;26.23;24.82;26.94;35.67;24.82;24.96;23.65;22.95;25.82;29.6;28.6;31.53;16.07;14.6;14.9;15.5;16.32;16.26;15.61;16.46;21.59;12.89;13.03;13.66;12.97;14.59;13.2;19.52;14.22;13.01;13.18;11.58;12.18;13.5;14.05;12.44;15.63;11.14;11.22;13.26;13.59;12.5;12.11;13.27;12.05;14.04;13.76;13.88;15.25;13.69;11.81;14.56;14.37;13.12;12.59;13.95;12.75;14.22;15.31;14.21;13.24;13.74;15.92;13.65;13.19;13.87;13.07;12.48;12.6;12.71;11.51;13.89;11.43;15.07;13.82;14.95;17.48;13.18;14.89;15.36;13.46;14.69;13.86;15.08;14.45;15.02;13.85;14.19;14.14;13.85;13.77;12.34;12.38;12.51;12.93;11.47;12.21;13.03;13.61;11.89;12.78;13.07;11.12;11.6;11.55;12.26;12.64;10.81;11.19;12.11;11.9;12.39;12.42;11.88;12.09;14.37;12.49;12.77;13.77;14.43;14.47;13.21;11.38;17.79;12.02;12.53;11.72;12.16;12.9;11.87;13.93;13.55;12.25;13.88;14.87;13.38;16.16;16.39;9.68;11.35;11.64;11.94;11.6;11.15;12.32;12.58;12.7;11.98;13.71;12.93;11.6;12.07;11.27;13.0;11.24;10.78;12.82;13.71;12.63;11.68;13.37;13.78;12.87;12.14;12.51;11.68;11.42;11.39;11.72;13.63;14.7;15.18;15.68;13.72;13.06;15.04;13.77;21.29;18.64;17.64;23.52;21.63;38.92;39.0;39.18;40.54;45.15;33.61;25.71;24.42;21.4;23.45;23.76;20.58;25.16;25.6;29.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;C;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;12;7;13;9;6;9;8;10;9;9;7;9;10;9;9;9;15;15;8;12;5;8;8;8;9;15;5;9;9;12;9;5;15 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5;15 8;8;6;7;11;6;12;8;5;8;7;9;8;8;6;8;9;8;8;8;14;14;7;11;4;7;7;7;8;14;4;8;8;11;8;5;15 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IMF_A:ASP.8-.;2IMF_A:LEU.10-.;2IMF_A:SER.11-.;2IMF_A:PRO.12-.;2IMF_A:PHE.13-.;2IMF_A:SER.14-.;2IMF_A:TYR.15-.;2IMF_A:LEU.16-.;2IMF_A:ALA.17-.;2IMF_A:LEU.39-.;2IMF_A:VAL.42-.;2IMF_A:LYS.43-.;2IMF_A:ILE.46-.;2IMF_A:ASN.48-.;2IMF_A:SER.52-.;2IMF_A:ASN.53-.;2IMF_A:LYS.59-.;2IMF_A:LEU.63-.;2IMF_A:ASP.66-.;2IMF_A:LEU.67-.;2IMF_A:TRP.70-.;2IMF_A:TRP.114-.;2IMF_A:VAL.165-.;2IMF_A:PHE.166-.;2IMF_A:GLY.167-.;2IMF_A:VAL.168-.;2IMF_A:PRO.169-.;2IMF_A:THR.170-.;2IMF_A:MET.171-.;2IMF_A:TRP.179-.;2IMF_A:GLY.180-.;2IMF_A:ASN.181-.;2IMF_A:ASP.182-.;2IMF_A:ARG.183-.;2IMF_A:LEU.184-.;2IMF_B:PO4..-.;2IMF_F:TOM..-. 6.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 13.02;13.96;12.81;13.6;14.93;13.48;12.07;14.8;16.21;13.74;13.23;13.7;14.0;13.99;18.83;18.37;18.82;21.68;21.24;22.99 13.020000457763672;13.960000038146973;12.8100004196167;13.600000381469727;14.929999351501465;13.479999542236328;12.069999694824219;14.800000190734863;16.21000099182129;13.739999771118164;13.229999542236328;13.699999809265137;14.0;13.989999771118164;18.829999923706055;18.369998931884766;18.81999969482422;21.68000030517578;21.240001678466797;22.989999771118164 12.884999752044678;12.829999923706055;12.899999618530273;12.820000648498535;12.829999923706055;13.545000076293945;13.085000038146973;13.575000286102295;14.140000343322754;13.600000381469727;14.0;14.800000190734863;14.014999866485596;13.880000114440918;13.570000171661377;16.579999923706055;16.88499927520752;17.49000072479248;18.309999465942383;18.64000129699707 False 20.0 20.0 0.0 0.1773252487182617 0.6208429336547852 1.3 0.2080 0.1801 10.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 83.87 6.9 2013.0 1.776001729042792 20.94913029486656 17.85999870300293 1.3 1.3 2 2IMF True 0.0278999999999999 False True 2IMF_GSH_E 2imf 2006-10-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.1 1.3 2imf__1__1.A_2.A__1.B_1.E_1.F_2.B_2.E_2.F 2imf 1 holo 98 72 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.B;1.E;1.F;2.B;2.E;2.F A;A;A;A;A;A 2;3;4;2;3;4 2imf__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 40.84729999999999;35.909749999999995;32.8669 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 25 16 2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_168_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_182_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_182_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_181_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_13_type:hydrophobic_contacts;2.A_179_type:hydrophobic_contacts;2.A_53_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_183_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_183_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q51948 2.H;2.B;2.F;1.H;1.B A;A;A;A;A 6;2;4;6;2 2.A_13_12;2.A_182_181;2.A_53_52;2.A_181_180;2.A_168_167;2.A_48_47;2.A_179_178;1.A_59_58;1.A_183_182 1.A_53_52;1.A_59_58;1.A_182_181;1.A_183_182;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_14_13;2.A_39_38;2.A_43_42;2.A_46_45;2.A_48_47;2.A_53_52;2.A_66_65;2.A_70_69;2.A_166_165;2.A_167_166;2.A_168_167;2.A_169_168;2.A_179_178;2.A_180_179;2.A_181_180;2.A_182_181;2.A_183_182 14.0 2.21 18.0 1.87 23.0 ['O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'N1,CA1,CB1,CG1'] ['677', '439', '42'] ['118.59', '53.23', '69.07'] ['49.20', '23.71', '32.62'] ['0.61', '0.15', '2.74'] ['4.58', '2.51', '4.76'] ['-25.65', '-45.00', '-155.45'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2'] ['10000', '3516', '34', '10000'] ['1.23', '1.52', '1.53', '1.23'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.01', '0.00'] ['4.97', '-2.19', '3.32', '6.08'] ['1.33', '1.47', '1.56', '1.35'] ['CB1,CA1,C1', 'O12,C1,O11', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['93', '7200', '471', '34', '366', '303'] ['110.30', '124.09', '115.83', '111.28', '116.54', '112.74'] ['2.38', '2.27', '1.73', '1.43', '2.02', '3.47'] ['7.56', '0.02', '0.10', '1.17', '0.07', '0.15'] ['5.53', '2.38', '2.46', '-2.50', '2.19', '2.11'] ['123.46', '129.48', '120.10', '107.72', '120.96', '120.06'] ['SG2', 'SG2', 'SG2', 'HSG', 'CB2'] ['1.43', '2.83', '2.98', '1.29', '2.38'] ['1.56', '0.60', '0.46', '0.92', '0.50'] ['0', '18', '32', '8', '27'] Some GSH -1589511 60 6EP7__C__GSH 0.906 0.121 24.79 0.89 20.0 1.0 A 301.0 C 2.0 . True 0.082;0.066;0.074;0.086;0.078;0.089;0.079;0.07;0.064;0.16;0.095;0.119;0.151;0.153;0.177;0.245;0.115;0.082;0.08;0.144;0.089;0.086;0.087;0.065;0.115;0.079;0.099;0.148;0.193;0.146;0.111;0.122;0.159;0.096;0.088;0.119;0.124;0.098 -0.676;-0.844;-0.663;-0.326;-0.557;-0.39;-0.548;-0.573;-0.885;0.44;-0.205;-0.315;0.512;0.913;1.217;1.44;0.063;-0.541;-0.521;-0.031;-0.831;-0.594;-0.343;-0.96;0.068;-0.334;-0.597;0.697;1.849;0.776;-0.272;0.049;1.287;-0.093;-0.293;0.002;-0.322;nan 0.968;0.976;0.969;0.976;0.965;0.981;0.98;0.982;0.993;0.976;0.987;0.956;0.949;0.927;0.935;0.905;0.962;0.935;0.949;0.964;0.96;0.962;0.972;0.985;0.963;0.975;0.984;0.982;0.967;0.977;0.971;0.979;0.88;0.919;0.974;0.989;0.96;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.82;1.0;1.0;1.0;1.0;0.9500000000000001 24.39;24.87;23.16;21.6;25.42;32.95;27.47;29.17;23.62;22.18;28.69;24.97;21.55;25.83;24.81;25.08;22.01;28.51;26.64;20.45;24.66;30.79;34.32;24.9;33.0;29.8;29.83;37.35;24.22;20.28;19.85;18.65;22.82;18.27;16.85;15.53;15.92;17.08;16.41;14.56;13.46;13.66;15.61;17.08;13.21;22.18;23.43;13.15;18.24;13.47;13.2;17.27;17.3;15.0;20.96;15.69;20.14;20.27;26.81;14.63;17.8;17.25;16.73;18.85;22.13;14.28;15.04;14.61;20.62;15.67;16.56;13.33;12.82;16.57;17.96;11.94;11.2;10.73;13.68;21.61;14.72;9.44;14.62;15.48;17.6;17.4;15.9;16.54;17.09;32.25;33.02;34.36;33.76;28.15;27.94;30.89;32.33;32.26;32.45;33.67;32.14;32.81;36.82;39.23;39.37;46.74;30.21;33.59;37.14;36.36;33.6;32.78;32.36;28.52;39.51;45.0;43.36;47.11;49.1;48.51;41.18;38.61;40.14;37.22;37.82;29.95;34.34;30.67;33.13;35.4;32.02;29.48;27.28;28.59;33.04;33.11;26.61;26.18;25.61;24.73;26.69;26.51;30.34;25.4;19.31;26.31;20.26;28.25;27.24;18.56;25.06;25.88;23.74;26.34;25.01;22.19;23.97;22.36;28.19;32.87;36.17;39.68;46.91;47.56;22.68;24.55;24.11;25.87;27.74;25.2;32.54;41.71;45.27;19.53;19.22;22.04;20.03;20.4;22.05;22.37;18.85;18.52;17.78;20.72;17.36;16.85;15.93;15.46;19.7;20.31;23.44;22.15;23.18;24.61;21.54;23.32;19.81;22.48;22.14;19.48;20.9;23.47;28.36;26.32;17.08;15.6;19.43;22.07;28.77;15.09;13.68;13.25;15.14;13.28;17.87;18.33;18.63;21.38;12.79;12.65;12.12;14.02;15.77;15.08;11.41;11.12;12.47;18.71;19.04;22.11;27.5;12.29;12.33;13.26;16.0;16.61;13.72;13.99;16.1;16.4;17.11;15.17;15.07;16.07;21.27;15.99;18.83;17.08;16.65;13.5;14.3;18.85;21.61;16.19;23.02;19.18;24.67;17.43;24.16;24.06;14.72;30.43;32.79;31.82;30.9;29.43;31.82;34.31;35.26;25.02;32.84;38.95;41.93;29.56;25.86;29.6;31.49;30.61;33.74;32.51;33.03;35.46;35.06;16.93;16.98;17.17;19.16;19.04;16.65;16.28;19.94;18.05;21.43;24.23;21.77;25.14;25.62;12.03;13.56;17.0;11.97;17.0;17.84;22.74;16.63;12.94;17.52;21.63;19.83;21.69;29.51;38.54;32.43;35.72;44.29;46.02;47.17;45.14;50.88;53.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;6;7;9;13;5;9;12;8;10;9;9;7;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;10;9;13;15;15;9;10;6 8;8;12;5;6;8;12;4;8;11;7;9;8;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;9;8;12;14;14;8;9;6 8;8;12;5;6;8;12;4;8;11;7;9;8;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;9;8;12;14;14;8;9;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6EP7_A:LEU.8-.;6EP7_A:ASP.9-.;6EP7_A:TYR.10-.;6EP7_A:ALA.12-.;6EP7_A:SER.13-.;6EP7_A:MET.14-.;6EP7_A:TYR.15-.;6EP7_A:GLY.16-.;6EP7_A:MET.17-.;6EP7_A:ARG.18-.;6EP7_A:THR.19-.;6EP7_A:GLU.35-.;6EP7_A:ASP.36-.;6EP7_A:LEU.37-.;6EP7_A:SER.38-.;6EP7_A:LYS.40-.;6EP7_A:LEU.44-.;6EP7_A:ASN.48-.;6EP7_A:HIS.51-.;6EP7_A:LYS.52-.;6EP7_A:LYS.53-.;6EP7_A:ILE.54-.;6EP7_A:PRO.55-.;6EP7_A:VAL.56-.;6EP7_A:ILE.64-.;6EP7_A:CYS.65-.;6EP7_A:GLU.66-.;6EP7_A:SER.67-.;6EP7_A:ILE.68-.;6EP7_A:ILE.69-.;6EP7_A:GLN.70-.;6EP7_A:ASP.103-.;6EP7_A:TYR.107-.;6EP7_A:TRP.114-.;6EP7_A:TRP.163-.;6EP7_B:ASP.100-.;6EP7_B:LYS.104-.;6EP7_D:GOL..-. 12.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 15.78;13.88;18.17;13.75;16.93;14.23;16.86;24.73;19.95;22.01;21.58;24.5;22.59;15.43;21.09;26.5;33.45;49.3;51.5;53.61 15.779999732971191;13.880000114440918;18.170000076293945;13.75;16.93000030517578;14.229999542236328;16.85999870300293;24.73000144958496;19.94999885559082;22.010000228881836;21.579999923706055;24.5;22.59000015258789;15.429999351501465;21.09000015258789;26.5;33.45000076293945;49.29999923706055;51.5;53.6099967956543 19.94999885559082;19.43000030517578;18.05500030517578;18.329999923706055;17.270000457763672;20.399999618530273;20.08500099182129;21.234999656677246;22.59000015258789;22.045000076293945;22.68000030517578;26.184999465942383;24.65999984741211;22.274999618530273;22.045000076293945;27.965001106262207;28.385000228881836;29.234999656677246;32.540000915527344;31.68000030517578 False 20.0 20.0 0.0 0.2426342964172363 0.9329016208648682 1.95 0.209 0.1648 2.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.72 3.07 3833.0 0.9680088349726148 28.014891232026084 25.849998474121094 1.947 1.947 4.93 6EP7 True 0.0441999999999999 False False 6EP7_GSH_C 6ep7 2017-10-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.947 6ep7__1__1.A_1.B__1.C_1.D 6ep7 1 artifact 36 19 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.C;1.D A;A 2;3 6ep7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -11.2683;43.70155;-196.99165000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 16 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_15_type:hydrophobic_contacts;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_103_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_103_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.J;1.D A;A 5;3 1.A_67_63;1.A_66_62;1.A_53_49;1.A_15_11;1.A_54_50;1.A_103_99;1.A_40_36;1.A_68_64;1.A_18_14;1.B_104_100 1.A_10_6;1.A_12_8;1.A_13_9;1.A_14_10;1.A_15_11;1.A_16_12;1.A_18_14;1.A_37_33;1.A_40_36;1.A_52_48;1.A_53_49;1.A_54_50;1.A_55_51;1.A_65_61;1.A_66_62;1.A_67_63;1.A_68_64;1.A_70_66;1.A_103_99;1.A_107_103;1.B_100_96;1.B_104_100 15.0 1.58 18.0 1.48 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.15', '3.62'] ['1.42', '1.41'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['366', '1637', '34', '655'] ['116.54', '122.99', '114.19', '121.37'] ['2.02', '2.15', '1.12', '2.48'] ['0.13', '0.00', '1.77', '0.02'] ['2.03', '-2.38', '-4.34', '-2.03'] ['120.63', '117.89', '109.32', '116.34'] Fail GSH -1589513 62 6EP7__G__GSH 0.914 0.121 27.44 0.92 20.0 1.0 B 301.0 G 2.0 . True 0.117;0.114;0.074;0.092;0.065;0.063;0.071;0.083;0.084;0.075;0.147;0.105;0.094;0.129;0.169;0.158;0.195;0.224;0.167;0.073;0.064;0.177;0.093;0.085;0.074;0.06;0.104;0.094;0.104;0.167;0.21;0.169;0.143;0.13;0.149;0.198;0.069;0.09;0.072 -0.03;-0.467;-0.855;-0.429;-0.869;-0.794;-0.683;-0.509;-0.433;-0.484;0.238;-0.01;-0.582;-0.174;0.799;1.025;1.539;1.134;1.226;-0.69;-0.802;0.45;-0.773;-0.616;-0.586;-1.071;-0.183;0.043;-0.527;1.038;2.237;1.301;0.225;0.177;1.057;0.755;-0.769;-0.243;nan 0.978;0.966;0.98;0.966;0.966;0.981;0.977;0.985;0.977;0.984;0.982;0.977;0.952;0.918;0.959;0.927;0.915;0.934;0.948;0.968;0.958;0.956;0.942;0.954;0.977;0.981;0.971;0.98;0.976;0.972;0.967;0.989;0.967;0.947;0.9;0.969;0.967;0.954;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.98;1.0;1.0;1.0;1.0;1.0 13.22;16.84;15.21;13.59;18.39;13.67;20.53;16.67;13.8;16.18;17.07;17.69;24.76;25.46;39.13;35.75;37.31;28.75;26.89;23.42;21.93;28.68;27.5;28.11;29.64;23.74;22.23;28.91;30.36;24.77;25.92;22.67;27.63;25.48;25.85;23.58;21.09;24.65;29.31;31.76;35.19;37.76;33.21;35.36;45.99;22.16;23.54;20.7;17.26;20.78;17.84;16.7;15.58;20.51;17.1;18.05;15.43;13.84;16.08;16.32;20.92;21.27;24.84;18.48;17.87;14.82;18.02;16.86;15.49;18.39;17.69;19.42;18.39;22.54;23.62;24.85;15.08;16.06;22.79;19.67;15.4;13.9;19.75;16.86;14.4;16.23;14.68;15.26;19.68;14.45;11.7;18.09;19.74;20.29;23.42;19.36;19.6;21.02;17.83;22.82;21.26;21.99;26.91;28.55;27.12;27.65;21.19;24.14;20.94;31.88;35.54;35.06;34.84;36.27;31.73;39.02;40.24;34.18;34.77;37.44;34.26;39.65;45.96;49.87;48.4;54.32;32.98;32.57;43.2;44.79;33.25;32.98;30.54;36.47;45.47;49.32;48.0;52.06;51.8;58.78;46.77;43.52;42.98;46.44;40.07;35.15;37.17;40.93;39.81;35.89;36.36;36.17;32.14;29.6;27.43;25.88;27.36;29.93;28.91;25.67;27.15;27.69;30.33;25.54;21.05;26.44;26.35;25.47;29.54;22.7;25.14;28.86;24.21;31.23;27.49;25.49;26.1;29.3;31.3;26.55;28.92;34.11;49.03;55.45;28.7;27.07;25.62;24.62;28.55;32.48;34.69;38.83;44.55;24.6;20.81;22.98;20.33;20.76;28.54;22.76;26.13;21.79;18.3;18.76;18.41;21.08;18.32;16.08;20.21;26.3;24.46;26.64;26.46;24.94;23.35;21.34;21.86;20.75;19.55;19.3;28.19;17.77;32.13;19.6;17.46;17.97;18.11;25.95;37.74;15.5;14.38;14.72;17.14;14.0;18.35;21.98;19.32;27.33;13.54;14.11;16.96;17.16;14.29;14.18;13.65;14.19;12.67;13.61;17.3;24.84;19.96;19.03;13.79;13.68;15.31;16.96;14.01;13.5;15.6;16.6;17.21;16.92;15.62;17.2;20.53;18.51;20.23;16.19;17.13;15.38;17.45;17.29;20.26;19.71;26.35;21.9;26.67;20.38;24.83;22.27;24.6;29.55;36.71;41.46;34.0;38.93;44.77;44.06;46.96;33.87;29.39;30.55;31.23;35.05;44.09;48.8;53.19;52.75;27.45;29.41;34.48;34.25;27.75;21.03;20.54;32.05;30.11;29.97;36.37;32.94;36.34;32.41;18.82;19.56;20.7;19.28;18.63;17.09;18.46;17.34;20.2;16.99;17.8;20.28;22.84;23.69;46.85;49.3;41.7;45.57;35.51;35.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;13;6;7;9;13;5;12;8;12;10;9;9;7;10;9;9;11;10;10;9;8;8;9;7;10;7;9;9;10;9;13;10;15;15;6 8;9;8;8;12;5;6;8;12;4;11;7;11;9;8;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;9;8;12;9;14;14;6 8;9;8;8;12;5;6;8;12;4;11;7;11;9;8;8;6;9;8;8;10;9;9;8;7;7;8;6;9;6;8;8;9;8;12;9;14;14;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6EP7_A:ASP.100-.;6EP7_A:LYS.104-.;6EP7_B:LEU.8-.;6EP7_B:ASP.9-.;6EP7_B:TYR.10-.;6EP7_B:ALA.12-.;6EP7_B:SER.13-.;6EP7_B:MET.14-.;6EP7_B:TYR.15-.;6EP7_B:GLY.16-.;6EP7_B:ARG.18-.;6EP7_B:THR.19-.;6EP7_B:ARG.20-.;6EP7_B:GLU.35-.;6EP7_B:ASP.36-.;6EP7_B:LEU.37-.;6EP7_B:SER.38-.;6EP7_B:LYS.40-.;6EP7_B:LEU.44-.;6EP7_B:ASN.48-.;6EP7_B:HIS.51-.;6EP7_B:LYS.52-.;6EP7_B:LYS.53-.;6EP7_B:ILE.54-.;6EP7_B:PRO.55-.;6EP7_B:VAL.56-.;6EP7_B:ILE.64-.;6EP7_B:CYS.65-.;6EP7_B:GLU.66-.;6EP7_B:SER.67-.;6EP7_B:ILE.68-.;6EP7_B:ILE.69-.;6EP7_B:GLN.70-.;6EP7_B:ASP.103-.;6EP7_B:TYR.107-.;6EP7_B:LYS.111-.;6EP7_B:TRP.114-.;6EP7_B:TRP.163-.;6EP7_I:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 16.15;15.38;19.1;19.75;15.08;17.95;21.46;23.95;19.42;25.24;27.44;24.33;25.1;20.48;24.6;30.01;41.33;52.46;55.74;53.84 16.149999618530273;15.380000114440918;19.100000381469727;19.75;15.079999923706055;17.94999885559082;21.459999084472656;23.94999885559082;19.420000076293945;25.240001678466797;27.440000534057617;24.329999923706055;25.100000381469727;20.479999542236328;24.600000381469727;30.010000228881836;41.32999801635742;52.46000289916992;55.7400016784668;53.84000015258789 21.9399995803833;21.049999237060547;19.68000030517578;18.389999389648438;19.640000343322754;22.540000915527344;22.260000228881836;23.885000228881836;24.835000038146973;24.239999771118164;24.97499942779541;27.399999618530273;25.989999771118164;24.610000610351562;23.5600004196167;29.304999351501465;29.299999237060547;30.010000228881836;30.540000915527344;32.775001525878906 False 20.0 20.0 0.0 0.1737546920776367 0.9329016208648682 1.95 0.209 0.1648 2.0 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.72 3.07 3833.0 0.9680088349726148 28.014891232026084 25.849998474121094 1.947 1.947 4.93 6EP7 True 0.0441999999999999 False False 6EP7_GSH_G 6ep7 2017-10-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.947 6ep7__1__1.A_1.B__1.G_1.I 6ep7 1 artifact 36 15 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.G;1.I B;B 2;3 6ep7__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 5.828449999999999;42.085449999999994;-179.6615 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 13 1.B_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_54_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_18_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_15_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.A;1.B A;B 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q9M9F1 1.J;1.K;1.I A;B;B 5;5;3 1.B_15_11;1.B_68_64;1.B_40_36;1.B_54_50;1.B_67_63;1.B_66_62;1.B_53_49;1.B_18_14;1.A_104_100 1.A_100_96;1.A_104_100;1.B_10_6;1.B_12_8;1.B_13_9;1.B_14_10;1.B_15_11;1.B_16_12;1.B_18_14;1.B_37_33;1.B_40_36;1.B_51_47;1.B_52_48;1.B_53_49;1.B_54_50;1.B_55_51;1.B_65_61;1.B_66_62;1.B_67_63;1.B_68_64;1.B_70_66;1.B_103_99;1.B_107_103 15.0 1.62 18.0 1.54 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.76', '3.75'] ['1.42', '1.41'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['366', '1637', '34'] ['116.54', '122.99', '114.19'] ['2.02', '2.15', '1.12'] ['0.06', '0.02', '1.27'] ['2.37', '-2.02', '-3.89'] ['121.32', '118.66', '109.82'] Some GSH -1589949 44 1YJ6__E__GSH 0.907 0.127 36.16 1.0 20.0 1.0 A 218.0 E 3.0 . True 0.097;0.116;0.134;0.143;0.142;0.174;0.172;0.219;0.119;0.181;0.12;0.177;0.09;0.125;0.131;0.091;0.14;0.161;0.137;0.142;0.144;0.147;0.115;0.11;0.114;0.171;0.097;0.114;0.155;0.134;0.134;0.129;0.129;0.211;0.133;0.103;0.148;0.143;0.175;0.143;0.278 -0.981;-0.607;-0.533;-0.536;-0.049;0.1;0.378;0.888;-0.565;-0.032;-0.532;0.148;-1.344;-0.556;-0.456;-0.891;-0.294;-0.113;-0.172;-0.19;-0.13;-0.395;-0.551;-0.734;-0.562;0.085;-0.925;-0.633;0.023;-0.33;-0.405;-0.334;-0.402;0.754;-0.396;-0.993;-0.092;-0.277;0.35;-0.449;nan 0.972;0.945;0.975;0.939;0.953;0.932;0.972;0.959;0.937;0.868;0.956;0.952;0.973;0.959;0.941;0.973;0.926;0.964;0.972;0.938;0.962;0.933;0.959;0.955;0.971;0.963;0.951;0.95;0.916;0.945;0.968;0.951;0.954;0.956;0.96;0.952;0.964;0.953;0.873;0.951;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.19;27.63;27.28;21.54;22.41;18.59;16.36;23.68;18.06;18.86;22.43;22.42;25.04;24.89;28.43;32.63;23.04;22.35;20.05;19.1;19.04;18.0;24.45;24.24;21.63;24.28;31.74;34.19;35.0;37.33;32.17;28.3;24.91;25.53;33.24;32.18;31.56;35.86;30.43;29.49;27.7;26.28;24.41;22.1;22.41;29.02;26.24;30.68;32.78;31.22;30.1;32.84;35.45;28.61;27.57;16.09;29.86;33.27;31.13;26.5;25.15;26.59;28.39;29.75;28.43;27.98;29.65;26.15;34.32;27.48;49.65;49.11;49.46;43.79;49.7;49.88;54.5;53.81;48.82;49.95;50.03;49.89;49.51;54.15;58.79;65.1;69.27;65.9;67.16;43.65;37.93;37.97;35.31;33.04;29.76;28.61;24.79;27.31;24.11;21.11;24.24;25.0;24.9;37.5;37.24;34.89;33.39;39.78;36.77;35.7;32.31;37.22;37.04;38.33;38.46;34.0;33.58;36.13;33.99;32.14;36.59;33.46;32.47;26.24;36.56;38.35;39.35;38.98;38.66;37.41;36.62;38.43;34.48;33.43;38.52;31.52;30.02;31.46;32.35;33.6;37.79;33.9;29.6;27.77;28.62;29.56;28.77;30.63;29.7;26.51;24.0;24.3;32.17;21.23;20.87;18.88;18.1;26.85;27.61;29.9;29.01;27.41;33.32;32.44;32.36;33.3;29.41;25.03;23.94;26.72;26.16;32.43;24.27;26.66;27.53;21.2;23.45;27.39;26.75;29.96;29.99;28.23;26.94;23.69;27.6;30.49;31.41;30.5;27.97;32.28;29.84;34.39;33.08;31.52;30.26;34.98;41.05;39.56;38.84;40.95;29.54;29.58;27.95;29.06;26.58;35.67;25.34;26.57;25.28;30.92;25.56;23.3;18.65;23.03;29.34;24.91;26.73;28.66;26.39;23.93;25.28;27.9;33.56;22.94;26.99;14.17;18.34;35.01;35.3;33.96;35.0;39.6;45.13;60.79;40.74;38.4;37.07;35.55;31.66;41.32;43.8;46.27;47.02;48.7;47.05;34.64;37.5;35.85;39.0;40.93;47.53;55.82;38.23;41.34;45.4;46.53;44.7;47.41;45.75;45.55;46.95;47.02;44.93;47.22;40.6;29.76;29.76;29.15;24.22;30.75;28.91;27.63;28.74;27.73;28.39;23.26;31.35;35.81;39.23;38.13;33.14;37.63;34.56;36.61;39.48;42.93;35.37;40.76;50.08;48.96;37.64;33.43;32.48;30.78;32.31;32.19;29.71;26.92;29.8;30.42;33.53;38.43;30.41;31.46;36.4;36.25;31.44;25.91;26.77;22.52;26.24;25.87;29.38;32.23;34.68;29.96;36.3;33.3;34.45;44.63;50.84;52.33;56.04;32.96;31.33;33.22;34.53;27.76;30.26;42.97;30.55;40.69;45.52;43.8;45.31;51.11;58.53;66.29;59.04;42.84;40.4;39.41;41.63;41.9;43.97;43.47;50.61;47.26;26.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;11;9;13;12;7;9;9;9;10;9;9;9;10;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;8;8;9;8;8;8;9;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;8;8;9;8;8;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1YJ6_A:TYR.7-.;1YJ6_A:TRP.8-.;1YJ6_A:ILE.10-.;1YJ6_A:ARG.11-.;1YJ6_A:GLY.12-.;1YJ6_A:LEU.13-.;1YJ6_A:ALA.14-.;1YJ6_A:ILE.17-.;1YJ6_A:MET.35-.;1YJ6_A:ARG.43-.;1YJ6_A:TRP.46-.;1YJ6_A:LEU.47-.;1YJ6_A:LYS.50-.;1YJ6_A:PHE.51-.;1YJ6_A:PHE.57-.;1YJ6_A:PRO.58-.;1YJ6_A:ASN.59-.;1YJ6_A:LEU.60-.;1YJ6_A:PRO.61-.;1YJ6_A:TYR.62-.;1YJ6_A:THR.71-.;1YJ6_A:GLN.72-.;1YJ6_A:SER.73-.;1YJ6_A:ASN.74-.;1YJ6_A:ALA.75-.;1YJ6_A:ILE.76-.;1YJ6_A:MET.105-.;1YJ6_A:HIS.108-.;1YJ6_A:MET.109-.;1YJ6_A:TYR.116-.;1YJ6_A:PHE.209-.;1YJ6_A:SER.210-.;1YJ6_A:MET.212-.;1YJ6_B:ILE.99-.;1YJ6_B:ASN.102-.;1YJ6_B:GLN.103-.;1YJ6_B:MET.105-.;1YJ6_B:ASP.106-.;1YJ6_B:MET.109-.;1YJ6_B:GLN.110-.;1YJ6_D:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 38.35;35.97;38.12;41.53;39.6;35.75;32.1;35.76;37.9;34.05;36.22;33.21;33.41;33.82;40.22;29.2;29.29;36.13;38.92;43.73 38.349998474121094;35.970001220703125;38.119998931884766;41.529998779296875;39.599998474121094;35.75;32.099998474121094;35.76000213623047;37.900001525878906;34.04999923706055;36.220001220703125;33.209999084472656;33.40999984741211;33.81999969482422;40.220001220703125;29.200000762939453;29.290000915527344;36.12999725341797;38.92000198364258;43.72999954223633 31.809999465942383;30.494999885559082;30.414999961853027;30.420000076293945;29.899999618530273;31.520000457763672;30.34000015258789;30.260000228881836;32.099998474121094;29.699999809265137;29.105000495910645;27.610000610351562;28.8100004196167;29.010000228881836;30.0;28.610000610351562;29.559999465942383;29.899999618530273;32.7400016784668;32.099998474121094 False 20.0 20.0 0.0 0.2062482833862304 0.9140677452087402 2.5 0.2640 0.23 9.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.08 1.54 5581.0 1.9988480608340595 51.22538973058644 47.90999984741211 2.5 2.5 1.800 1YJ6 True 0.034 0.0 1.0 1YJ6_GSH_E 1yj6 2005-01-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.5 1yj6__1__1.A_1.B__1.D_1.E 1yj6 1 ion 26 11 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.D;1.E A;A 2;3 1yj6__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 28.59545;7.7054;13.3841 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 18 11 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.J;1.D A;A 4;2 1.A_60_58;1.A_73_71;1.A_59_57;1.A_72_70;1.A_50_48;1.A_43_41;1.B_106_104 1.A_7_5;1.A_8_6;1.A_13_11;1.A_43_41;1.A_46_44;1.A_47_45;1.A_50_48;1.A_58_56;1.A_59_57;1.A_60_58;1.A_61_59;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_105_103;1.B_102_100;1.B_106_104 14.0 0.64 18.0 2.08 23.0 ['O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['7200', '29', '471', '3342', '34', '85'] ['124.09', '113.84', '115.83', '111.16', '111.28', '109.76'] ['2.27', '2.33', '1.73', '2.72', '1.43', '2.06'] ['0.00', '1.68', '0.42', '0.17', '6.18', '3.06'] ['2.31', '-2.48', '-2.91', '2.53', '-6.01', '-3.86'] ['129.34', '108.06', '110.78', '118.03', '102.71', '101.80'] Pass GSH -1589951 46 1YJ6__G__GSH 0.827 0.17 48.77 1.0 20.0 1.0 B 218.0 G 3.0 . True 0.162;0.134;0.138;0.097;0.092;0.155;0.12;0.163;0.177;0.179;0.142;0.149;0.166;0.202;0.195;0.171;0.325;0.17;0.198;0.131;0.142;0.082;0.091;0.152;0.153;0.195;0.189;0.149;0.111;0.094;0.095;0.154;0.161;0.172;0.148;0.121;0.175;0.204;0.24;0.249;0.221;0.327 -0.065;-0.382;-0.517;-0.925;-0.996;0.023;-0.762;0.179;0.536;0.219;-0.549;0.054;-0.031;0.864;0.487;0.284;1.878;0.404;0.491;-0.836;-0.271;-1.276;-0.891;-0.117;-0.243;0.734;0.636;-0.049;-0.884;-0.877;-0.954;0.086;-0.082;0.067;-0.092;-0.528;0.35;0.9;1.37;1.53;1.101;nan 0.936;0.971;0.908;0.951;0.975;0.916;0.922;0.948;0.907;0.907;0.912;0.927;0.906;0.971;0.965;0.867;0.857;0.935;0.963;0.951;0.93;0.965;0.949;0.924;0.958;0.949;0.91;0.959;0.946;0.963;0.964;0.959;0.955;0.961;0.964;0.949;0.873;0.861;0.859;0.829;0.843;0.903 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 39.31;32.77;30.1;31.4;33.55;25.94;35.52;23.66;32.51;30.89;30.97;30.03;31.97;33.51;41.95;33.87;30.78;33.38;36.02;39.29;31.47;34.08;35.9;37.19;37.72;35.01;35.3;33.96;35.0;39.6;45.13;60.79;40.74;32.71;31.65;32.59;36.04;30.5;32.76;38.37;33.29;34.64;37.5;35.85;39.0;40.93;47.53;55.82;38.23;31.3;29.77;31.97;33.79;30.45;33.34;37.45;44.58;33.58;55.47;50.7;50.64;49.03;46.4;39.79;38.9;38.91;34.45;31.51;32.96;35.08;52.92;55.52;58.76;59.09;54.01;55.17;56.18;55.82;55.7;54.47;57.18;53.77;58.11;56.53;60.91;59.17;58.55;59.97;59.59;58.05;59.58;56.07;56.37;52.06;48.36;43.23;49.43;48.43;51.44;50.91;54.12;52.74;56.83;46.32;46.01;46.74;47.5;43.92;41.93;41.61;44.76;36.06;35.77;25.66;32.54;38.45;34.77;32.39;33.0;38.0;29.82;30.18;30.39;31.31;32.12;30.86;34.96;27.95;83.16;85.55;88.94;90.01;85.67;84.4;82.45;88.19;88.62;89.42;86.33;86.73;91.54;94.66;96.07;99.78;100.0;100.0;100.0;67.49;64.75;64.08;66.07;65.72;64.64;64.76;64.93;65.18;64.47;65.91;62.66;65.28;64.0;61.67;62.67;64.31;66.09;62.96;64.33;62.66;64.94;64.86;64.45;64.76;63.7;61.22;59.05;62.52;65.03;69.6;66.48;70.4;72.89;74.9;70.53;75.22;78.15;76.09;80.42;77.94;80.71;37.29;35.82;37.6;38.35;29.67;19.86;21.41;26.3;20.95;22.34;18.85;41.43;41.05;40.34;36.37;37.68;39.79;38.2;40.45;43.75;45.58;48.21;46.41;50.2;54.47;51.71;45.52;44.72;43.9;41.63;44.52;44.07;45.25;40.02;42.92;42.81;44.78;44.52;38.85;36.5;40.83;44.87;44.0;41.32;36.52;44.08;48.61;49.7;52.52;54.83;56.09;59.24;62.72;49.63;44.43;42.2;38.3;39.54;35.34;39.06;37.91;34.79;31.61;27.07;31.65;29.44;26.51;26.2;17.37;30.78;27.09;24.89;20.27;27.14;25.73;26.89;32.63;35.37;36.4;33.83;33.6;35.4;35.36;35.63;33.66;38.62;43.72;35.73;37.42;36.12;39.16;39.87;30.23;30.15;27.46;26.62;42.72;45.06;45.35;47.0;41.92;34.18;34.72;28.5;29.96;36.3;33.3;34.45;44.63;50.84;52.33;56.04;37.44;36.99;39.25;39.27;37.43;39.94;39.27;37.6;37.28;35.34;40.69;45.52;43.8;45.31;51.11;58.53;66.29;59.04;63.62;66.47;70.3;72.93;68.23;68.69;68.76;67.68;67.3;68.07;68.55;72.2;71.42;74.39;77.33;78.33;72.58;72.67;73.47;70.9;70.36;70.44;66.76;78.67;80.09;84.03;86.13;77.05;77.04;85.84;83.16;81.67;81.63;85.7;87.9;93.86;94.39;42.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;10;9;9;9;10;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;9;11;9;13;12;7;9;1 8;8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;10;8;12;11;6;8;1 8;8;9;8;8;8;9;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;10;8;12;11;6;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1YJ6_A:ILE.99-.;1YJ6_A:ASN.102-.;1YJ6_A:GLN.103-.;1YJ6_A:MET.105-.;1YJ6_A:ASP.106-.;1YJ6_A:MET.109-.;1YJ6_A:GLN.110-.;1YJ6_B:TYR.7-.;1YJ6_B:TRP.8-.;1YJ6_B:ILE.10-.;1YJ6_B:ARG.11-.;1YJ6_B:GLY.12-.;1YJ6_B:LEU.13-.;1YJ6_B:ALA.14-.;1YJ6_B:ILE.17-.;1YJ6_B:MET.35-.;1YJ6_B:ARG.43-.;1YJ6_B:TRP.46-.;1YJ6_B:LEU.47-.;1YJ6_B:LYS.50-.;1YJ6_B:PHE.51-.;1YJ6_B:PHE.57-.;1YJ6_B:PRO.58-.;1YJ6_B:ASN.59-.;1YJ6_B:LEU.60-.;1YJ6_B:PRO.61-.;1YJ6_B:TYR.62-.;1YJ6_B:THR.71-.;1YJ6_B:GLN.72-.;1YJ6_B:SER.73-.;1YJ6_B:ASN.74-.;1YJ6_B:ALA.75-.;1YJ6_B:ILE.76-.;1YJ6_B:LEU.77-.;1YJ6_B:MET.105-.;1YJ6_B:HIS.108-.;1YJ6_B:MET.109-.;1YJ6_B:TYR.116-.;1YJ6_B:PHE.209-.;1YJ6_B:SER.210-.;1YJ6_B:MET.212-.;1YJ6_F:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 48.49;44.21;43.47;38.6;43.65;45.53;45.01;44.91;46.82;43.98;47.61;47.08;47.56;47.51;65.2;46.06;51.2;58.64;57.26;62.56 48.4900016784668;44.209999084472656;43.470001220703125;38.599998474121094;43.64999771118164;45.529998779296875;45.0099983215332;44.90999984741211;46.81999969482422;43.980003356933594;47.6099967956543;47.08000183105469;47.560001373291016;47.5099983215332;65.19999694824219;46.060001373291016;51.20000076293945;58.63999938964844;57.26000213623047;62.560001373291016 35.900001525878906;38.48499870300293;37.54999923706055;36.45000076293945;38.48499870300293;42.20000076293945;42.06500053405762;43.82500076293945;44.364999771118164;43.9950008392334;45.1299991607666;46.81999969482422;50.95000076293945;46.19000053405762;44.959999084472656;47.295000076293945;49.43000030517578;51.97500038146973;56.35499954223633;47.584999084472656 False 20.0 20.0 0.0 0.2142083644866943 0.9140677452087402 2.5 0.2640 0.23 9.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.08 1.54 5581.0 1.9988480608340595 51.22538973058644 47.90999984741211 2.5 2.5 1.800 1YJ6 True 0.034 0.0 1.0 1YJ6_GSH_G 1yj6 2005-01-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.5 1yj6__1__1.A_1.B__1.F_1.G 1yj6 1 ion 26 10 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.F;1.G B;B 2;3 1yj6__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 18.67025;-9.1874;18.235100000000003 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 19 10 1.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.K;1.F B;B 4;2 1.A_106_104;1.B_43_41;1.B_60_58;1.B_59_57;1.B_50_48;1.B_73_71;1.B_74_72;1.B_13_11 1.A_102_100;1.A_106_104;1.B_7_5;1.B_8_6;1.B_12_10;1.B_13_11;1.B_43_41;1.B_46_44;1.B_47_45;1.B_50_48;1.B_58_56;1.B_59_57;1.B_60_58;1.B_61_59;1.B_71_69;1.B_72_70;1.B_73_71;1.B_74_72;1.B_105_103 14.0 1.48 18.0 1.65 23.0 ['N1,CA1,CB1,CG1'] ['42'] ['67.62'] ['30.51'] ['5.46'] ['2.38'] ['-152.73'] ['OE1,CD1', 'CB2,CA2'] ['10000', '34'] ['1.23', '1.53'] ['0.02', '0.01'] ['0.00', '0.01'] ['2.86', '3.26'] ['1.29', '1.56'] ['O12,C1,O11', 'CG1,CB1,CA1', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['7200', '29', '85', '3515', '34'] ['124.09', '113.84', '109.76', '120.45', '114.19'] ['2.27', '2.33', '2.06', '2.10', '1.12'] ['0.01', '3.22', '1.17', '0.04', '0.72'] ['2.08', '-3.14', '2.66', '-2.77', '-3.40'] ['128.82', '106.52', '115.25', '114.63', '110.37'] ['O12'] ['2.15'] ['0.46'] ['56'] Some GSH -1589953 48 1YJ6__I__GSH 0.852 0.148 47.95 1.0 20.0 1.0 C 218.0 I 3.0 . True 0.181;0.2;0.17;0.172;0.168;0.2;0.198;0.17;0.163;0.21;0.119;0.138;0.102;0.131;0.102;0.085;0.11;0.139;0.163;0.159;0.141;0.086;0.08;0.133;0.165;0.169;0.14;0.149;0.162;0.205;0.197;0.16;0.218;0.292 0.496;0.966;0.069;-0.151;0.334;0.524;0.799;0.069;0.154;0.353;-0.551;-0.488;-1.196;-0.456;-0.941;-0.984;-0.734;-0.471;0.234;0.109;-0.179;-1.224;-1.095;-0.396;0.264;0.052;-0.222;-0.107;0.137;0.917;0.65;0.148;1.052;nan 0.947;0.896;0.946;0.927;0.967;0.936;0.956;0.968;0.87;0.848;0.952;0.939;0.959;0.91;0.96;0.955;0.955;0.959;0.972;0.966;0.954;0.964;0.974;0.921;0.958;0.971;0.941;0.915;0.904;0.864;0.92;0.927;0.85;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.94;40.28;41.83;44.19;42.37;45.33;46.92;48.0;47.11;47.12;46.55;45.47;40.51;46.03;49.34;47.26;48.66;52.59;53.36;52.36;49.1;49.97;53.56;51.81;51.84;53.02;57.68;54.48;52.37;52.54;55.63;53.83;52.66;50.53;49.14;48.67;46.34;43.53;48.02;48.9;52.18;52.08;51.33;49.17;45.97;42.79;41.04;41.73;41.49;39.01;37.14;38.83;36.29;34.24;34.92;27.76;36.39;40.52;37.22;33.35;30.67;40.97;30.38;32.82;34.46;32.72;31.19;25.98;30.43;27.2;65.48;70.53;72.39;70.62;75.45;80.75;89.99;85.28;76.15;74.73;72.49;71.67;75.05;79.37;82.2;87.17;88.39;86.82;85.09;48.61;44.93;45.75;41.56;45.96;43.75;43.63;43.05;40.66;42.49;42.91;42.01;39.18;42.24;45.92;49.87;51.74;54.32;49.98;48.54;43.44;45.72;51.19;44.13;41.4;36.56;42.33;44.26;40.8;33.71;37.31;40.84;40.75;41.9;39.65;39.39;40.95;42.39;36.65;43.19;41.46;41.88;23.91;26.05;27.55;30.51;25.16;17.24;12.92;13.51;17.9;14.8;17.97;33.47;33.54;34.3;35.86;31.83;31.08;32.51;33.3;34.47;36.71;36.49;37.06;32.84;31.54;36.42;36.77;37.82;38.98;41.21;38.51;38.33;37.86;38.56;38.02;34.69;34.45;37.54;36.44;34.76;35.27;32.52;29.52;26.78;21.78;31.9;38.21;38.73;38.0;41.15;41.93;43.12;42.86;29.36;28.52;30.74;24.61;22.88;27.44;33.85;29.37;20.95;21.43;20.24;17.23;20.36;22.95;28.17;24.43;22.36;24.72;24.71;23.49;24.71;39.66;24.9;31.27;30.95;27.04;34.47;36.91;37.97;44.76;31.28;30.71;32.58;33.66;26.73;32.11;34.07;38.02;41.37;34.99;32.41;38.89;25.06;28.29;33.52;32.05;33.4;39.19;48.73;52.16;62.42;44.03;45.78;46.47;47.14;50.29;54.75;54.78;58.46;58.79;60.29;45.6;45.99;48.25;51.18;47.15;53.61;61.74;61.94;66.35;69.88;73.32;72.84;71.48;74.75;75.17;75.9;75.99;76.48;76.83;77.2;66.99;72.82;76.87;79.37;74.84;75.38;73.83;74.57;73.67;74.46;72.0;78.91;81.91;82.41;79.74;82.63;86.67;86.07;84.9;84.92;83.56;84.89;85.71;88.1;87.96;34.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;11;9;13;12;7;9;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1YJ6_C:TYR.7-.;1YJ6_C:TRP.8-.;1YJ6_C:ILE.10-.;1YJ6_C:ARG.11-.;1YJ6_C:GLY.12-.;1YJ6_C:LEU.13-.;1YJ6_C:ALA.14-.;1YJ6_C:ILE.17-.;1YJ6_C:MET.35-.;1YJ6_C:ARG.43-.;1YJ6_C:TRP.46-.;1YJ6_C:LEU.47-.;1YJ6_C:LYS.50-.;1YJ6_C:PHE.51-.;1YJ6_C:PHE.57-.;1YJ6_C:PRO.58-.;1YJ6_C:ASN.59-.;1YJ6_C:LEU.60-.;1YJ6_C:PRO.61-.;1YJ6_C:TYR.62-.;1YJ6_C:THR.71-.;1YJ6_C:GLN.72-.;1YJ6_C:SER.73-.;1YJ6_C:ASN.74-.;1YJ6_C:ALA.75-.;1YJ6_C:ILE.76-.;1YJ6_C:MET.105-.;1YJ6_C:HIS.108-.;1YJ6_C:MET.109-.;1YJ6_C:TYR.116-.;1YJ6_C:PHE.209-.;1YJ6_C:SER.210-.;1YJ6_C:MET.212-.;1YJ6_H:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 47.32;48.78;47.01;40.14;53.99;43.46;42.76;46.06;46.54;47.79;50.3;50.77;51.94;49.88;52.45;46.24;46.04;48.65;48.99;49.86 47.31999969482422;48.78000259399414;47.0099983215332;40.13999938964844;53.9900016784668;43.46000289916992;42.76000213623047;46.060001373291016;46.540000915527344;47.790000915527344;50.29999923706055;50.77000045776367;51.94000244140625;49.880001068115234;52.45000076293945;46.2400016784668;46.040000915527344;48.64999771118164;48.9900016784668;49.86000061035156 36.42000198364258;36.42000198364258;36.290000915527344;36.430002212524414;34.689998626708984;38.02000045776367;37.68000030517578;38.980003356933594;42.76000213623047;40.28000259399414;45.39999961853027;45.470001220703125;46.54999923706055;45.39999961853027;46.05000114440918;43.255001068115234;43.689998626708984;42.4900016784668;43.04999923706055;42.0099983215332 False 20.0 20.0 0.0 0.2319355010986328 0.9140677452087402 2.5 0.2640 0.23 9.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.08 1.54 5581.0 1.9988480608340595 51.22538973058644 47.90999984741211 2.5 2.5 1.800 1YJ6 True 0.034 0.0 1.0 1YJ6_GSH_I 1yj6 2005-01-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.5 1yj6__2__1.C_2.C__1.H_1.I 1yj6 2 ion 25 9 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.H;1.I C;C 2;3 1yj6__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 29.060650000000003;28.729000000000003;-30.429900000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 20 9 1.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_106_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.H;1.L C;C 2;4 1.C_60_58;1.C_73_71;1.C_59_57;1.C_72_70;1.C_50_48;1.C_74_72;1.C_43_41;2.C_106_104 1.C_7_5;1.C_8_6;1.C_12_10;1.C_13_11;1.C_43_41;1.C_46_44;1.C_47_45;1.C_50_48;1.C_58_56;1.C_59_57;1.C_60_58;1.C_61_59;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_105_103;1.C_109_107;2.C_102_100;2.C_106_104 14.0 1.16 18.0 2.11 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3'] ['677', '843', '285'] ['44.77', '47.51', '115.56'] ['35.34', '20.22', '48.73'] ['0.36', '0.16', '1.79'] ['4.87', '4.39', '3.51'] ['137.96', '-137.04', '-149.78'] ['OE1,CD1', 'CB2,CA2', 'C2,N3'] ['10000', '34', '1637'] ['1.23', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['2.08', '2.31', '2.14'] ['1.27', '1.55', '1.38'] ['CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['471', '3342', '34', '85', '34'] ['115.83', '111.16', '111.28', '109.76', '114.19'] ['1.73', '2.72', '1.43', '2.06', '1.12'] ['0.28', '0.03', '0.16', '0.70', '5.64'] ['-2.44', '2.18', '2.00', '2.43', '-7.77'] ['111.61', '117.09', '114.14', '114.78', '105.45'] Pass GSH -1589955 50 1YJ6__I__GSH 0.852 0.148 47.95 1.0 20.0 1.0 C 218.0 I 3.0 . True 0.181;0.2;0.17;0.172;0.168;0.2;0.198;0.17;0.163;0.21;0.119;0.138;0.102;0.131;0.102;0.085;0.11;0.139;0.163;0.159;0.141;0.086;0.08;0.133;0.165;0.169;0.14;0.149;0.162;0.205;0.197;0.16;0.218;0.292 0.496;0.966;0.069;-0.151;0.334;0.524;0.799;0.069;0.154;0.353;-0.551;-0.488;-1.196;-0.456;-0.941;-0.984;-0.734;-0.471;0.234;0.109;-0.179;-1.224;-1.095;-0.396;0.264;0.052;-0.222;-0.107;0.137;0.917;0.65;0.148;1.052;nan 0.947;0.896;0.946;0.927;0.967;0.936;0.956;0.968;0.87;0.848;0.952;0.939;0.959;0.91;0.96;0.955;0.955;0.959;0.972;0.966;0.954;0.964;0.974;0.921;0.958;0.971;0.941;0.915;0.904;0.864;0.92;0.927;0.85;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 38.94;40.28;41.83;44.19;42.37;45.33;46.92;48.0;47.11;47.12;46.55;45.47;40.51;46.03;49.34;47.26;48.66;52.59;53.36;52.36;49.1;49.97;53.56;51.81;51.84;53.02;57.68;54.48;52.37;52.54;55.63;53.83;52.66;50.53;49.14;48.67;46.34;43.53;48.02;48.9;52.18;52.08;51.33;49.17;45.97;42.79;41.04;41.73;41.49;39.01;37.14;38.83;36.29;34.24;34.92;27.76;36.39;40.52;37.22;33.35;30.67;40.97;30.38;32.82;34.46;32.72;31.19;25.98;30.43;27.2;65.48;70.53;72.39;70.62;75.45;80.75;89.99;85.28;76.15;74.73;72.49;71.67;75.05;79.37;82.2;87.17;88.39;86.82;85.09;48.61;44.93;45.75;41.56;45.96;43.75;43.63;43.05;40.66;42.49;42.91;42.01;39.18;42.24;45.92;49.87;51.74;54.32;49.98;48.54;43.44;45.72;51.19;44.13;41.4;36.56;42.33;44.26;40.8;33.71;37.31;40.84;40.75;41.9;39.65;39.39;40.95;42.39;36.65;43.19;41.46;41.88;23.91;26.05;27.55;30.51;25.16;17.24;12.92;13.51;17.9;14.8;17.97;33.47;33.54;34.3;35.86;31.83;31.08;32.51;33.3;34.47;36.71;36.49;37.06;32.84;31.54;36.42;36.77;37.82;38.98;41.21;38.51;38.33;37.86;38.56;38.02;34.69;34.45;37.54;36.44;34.76;35.27;32.52;29.52;26.78;21.78;31.9;38.21;38.73;38.0;41.15;41.93;43.12;42.86;29.36;28.52;30.74;24.61;22.88;27.44;33.85;29.37;20.95;21.43;20.24;17.23;20.36;22.95;28.17;24.43;22.36;24.72;24.71;23.49;24.71;39.66;24.9;31.27;30.95;27.04;34.47;36.91;37.97;44.76;31.28;30.71;32.58;33.66;26.73;32.11;34.07;38.02;41.37;34.99;32.41;38.89;25.06;28.29;33.52;32.05;33.4;39.19;48.73;52.16;62.42;44.03;45.78;46.47;47.14;50.29;54.75;54.78;58.46;58.79;60.29;45.6;45.99;48.25;51.18;47.15;53.61;61.74;61.94;66.35;69.88;73.32;72.84;71.48;74.75;75.17;75.9;75.99;76.48;76.83;77.2;66.99;72.82;76.87;79.37;74.84;75.38;73.83;74.57;73.67;74.46;72.0;78.91;81.91;82.41;79.74;82.63;86.67;86.07;84.9;84.92;83.56;84.89;85.71;88.1;87.96;34.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;11;9;13;12;7;9;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;1 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;10;8;12;11;6;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1YJ6_C:TYR.7-.;1YJ6_C:TRP.8-.;1YJ6_C:ILE.10-.;1YJ6_C:ARG.11-.;1YJ6_C:GLY.12-.;1YJ6_C:LEU.13-.;1YJ6_C:ALA.14-.;1YJ6_C:ILE.17-.;1YJ6_C:MET.35-.;1YJ6_C:ARG.43-.;1YJ6_C:TRP.46-.;1YJ6_C:LEU.47-.;1YJ6_C:LYS.50-.;1YJ6_C:PHE.51-.;1YJ6_C:PHE.57-.;1YJ6_C:PRO.58-.;1YJ6_C:ASN.59-.;1YJ6_C:LEU.60-.;1YJ6_C:PRO.61-.;1YJ6_C:TYR.62-.;1YJ6_C:THR.71-.;1YJ6_C:GLN.72-.;1YJ6_C:SER.73-.;1YJ6_C:ASN.74-.;1YJ6_C:ALA.75-.;1YJ6_C:ILE.76-.;1YJ6_C:MET.105-.;1YJ6_C:HIS.108-.;1YJ6_C:MET.109-.;1YJ6_C:TYR.116-.;1YJ6_C:PHE.209-.;1YJ6_C:SER.210-.;1YJ6_C:MET.212-.;1YJ6_H:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 47.32;48.78;47.01;40.14;53.99;43.46;42.76;46.06;46.54;47.79;50.3;50.77;51.94;49.88;52.45;46.24;46.04;48.65;48.99;49.86 47.31999969482422;48.78000259399414;47.0099983215332;40.13999938964844;53.9900016784668;43.46000289916992;42.76000213623047;46.060001373291016;46.540000915527344;47.790000915527344;50.29999923706055;50.77000045776367;51.94000244140625;49.880001068115234;52.45000076293945;46.2400016784668;46.040000915527344;48.64999771118164;48.9900016784668;49.86000061035156 36.42000198364258;36.42000198364258;36.290000915527344;36.430002212524414;34.689998626708984;38.02000045776367;37.68000030517578;38.980003356933594;42.76000213623047;40.28000259399414;45.39999961853027;45.470001220703125;46.54999923706055;45.39999961853027;46.05000114440918;43.255001068115234;43.689998626708984;42.4900016784668;43.04999923706055;42.0099983215332 False 20.0 20.0 0.0 0.2319355010986328 0.9140677452087402 2.5 0.2640 0.23 9.36 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.08 1.54 5581.0 1.9988480608340595 51.22538973058644 47.90999984741211 2.5 2.5 1.800 1YJ6 True 0.034 0.0 1.0 1YJ6_GSH_I 1yj6 2005-01-13 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.5 1yj6__2__1.C_2.C__2.H_2.I 1yj6 2 ion 25 9 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 2.H;2.I C;C 2;3 1yj6__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 21.30735;28.729000000000003;-48.723099999999995 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 20 9 1.C_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_43_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09488-1,UniProt__P09488,UniProt__P09488-2 2.L;2.H C;C 4;2 2.C_50_48;2.C_72_70;2.C_60_58;2.C_43_41;2.C_73_71;2.C_74_72;2.C_59_57;1.C_106_104 1.C_102_100;1.C_106_104;2.C_7_5;2.C_8_6;2.C_12_10;2.C_13_11;2.C_43_41;2.C_46_44;2.C_47_45;2.C_50_48;2.C_58_56;2.C_59_57;2.C_60_58;2.C_61_59;2.C_71_69;2.C_72_70;2.C_73_71;2.C_74_72;2.C_105_103;2.C_109_107 14.0 1.16 18.0 2.11 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3'] ['677', '843', '285'] ['44.77', '47.51', '115.56'] ['35.34', '20.22', '48.73'] ['0.36', '0.16', '1.79'] ['4.87', '4.39', '3.51'] ['137.96', '-137.04', '-149.78'] ['OE1,CD1', 'CB2,CA2', 'C2,N3'] ['10000', '34', '1637'] ['1.23', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['2.08', '2.31', '2.14'] ['1.27', '1.55', '1.38'] ['CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['471', '3342', '34', '85', '34'] ['115.83', '111.16', '111.28', '109.76', '114.19'] ['1.73', '2.72', '1.43', '2.06', '1.12'] ['0.28', '0.03', '0.16', '0.70', '5.64'] ['-2.44', '2.18', '2.00', '2.43', '-7.77'] ['111.61', '117.09', '114.14', '114.78', '105.45'] Pass GSH -1592380 49 4Q5N__C__GSH 0.762 0.258 34.77 1.0 20.0 1.0 A 401.0 C 2.0 . True 0.117;0.152;0.182;0.201;0.134;0.148;0.218;0.177;0.312;0.142;0.159;0.161;0.143;0.133;0.137;0.146;0.132;0.138;0.198;0.208;0.184;0.195;0.222;0.187;0.216;0.19;0.143;0.147;0.236;0.161;0.139;0.174;0.164;0.27;0.177;0.247;0.171;0.292;0.244;0.204;0.204;0.225;0.32 -0.416;-0.014;0.629;0.688;-0.166;-0.171;1.123;0.186;1.706;-0.12;-0.145;-0.465;-0.255;-0.234;-0.338;-0.357;-0.25;-0.26;0.747;0.24;0.52;0.588;1.188;0.353;0.838;0.088;-0.25;-0.316;1.462;0.144;-0.176;0.1;0.21;1.873;0.382;1.593;0.284;2.109;1.306;0.582;0.637;0.552;nan 0.958;0.921;0.909;0.877;0.954;0.936;0.857;0.905;0.834;0.963;0.924;0.937;0.918;0.961;0.955;0.973;0.958;0.936;0.926;0.892;0.946;0.924;0.942;0.955;0.948;0.924;0.946;0.922;0.855;0.949;0.938;0.859;0.877;0.921;0.97;0.948;0.938;0.928;0.932;0.924;0.951;0.847;0.788 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7 24.64;24.0;22.97;22.19;22.67;21.74;22.37;22.55;20.72;20.76;20.41;21.29;20.64;21.38;21.33;22.12;22.65;23.57;23.98;23.45;23.63;23.47;22.75;24.31;23.23;24.18;25.42;25.02;26.24;25.91;23.83;23.85;22.73;21.9;19.96;20.4;18.13;21.15;20.75;20.2;20.37;19.71;19.12;18.68;17.93;19.0;19.39;19.8;19.5;20.4;19.97;20.32;19.04;18.1;17.79;17.3;17.86;17.81;17.14;17.42;17.89;16.75;15.49;17.55;15.02;40.09;38.87;38.3;37.16;39.08;40.05;40.35;41.27;41.12;40.17;41.82;29.57;27.24;27.13;26.63;25.26;23.47;23.23;22.35;22.3;21.83;21.85;21.0;21.08;20.72;27.81;28.69;29.93;30.06;29.73;29.38;30.69;28.85;27.37;25.45;25.08;24.8;25.21;24.39;24.25;24.19;24.27;25.3;25.17;25.07;25.1;26.41;26.64;25.99;27.45;25.73;27.25;26.5;22.95;22.25;21.02;21.58;23.14;23.48;23.39;19.65;18.66;17.65;17.23;18.67;19.3;19.61;19.39;17.63;17.49;17.25;17.76;18.4;19.42;20.59;19.11;16.93;16.91;17.19;17.07;16.28;16.23;16.58;17.47;17.64;17.81;17.67;18.0;18.74;14.96;19.36;15.65;15.75;22.91;16.93;19.62;19.62;19.59;19.54;19.48;19.77;19.34;19.6;19.31;18.74;18.94;19.9;21.4;23.03;22.91;24.26;18.56;18.49;18.58;18.85;18.24;18.08;18.52;18.38;18.33;18.96;18.93;19.6;18.89;17.83;18.02;18.17;18.94;13.93;17.54;17.23;18.05;18.56;16.11;15.7;16.16;15.26;18.9;19.06;19.23;19.22;20.94;21.09;21.22;21.18;19.57;20.23;21.15;21.7;20.27;20.86;21.68;22.45;23.19;23.65;23.52;21.25;21.62;21.96;22.83;21.75;21.77;21.69;21.8;21.96;22.6;23.03;23.85;18.91;18.4;19.7;18.63;31.07;33.43;35.33;34.93;33.36;33.42;34.39;32.64;34.34;32.57;33.47;33.36;16.95;16.68;17.18;17.84;16.04;16.45;16.92;16.63;17.31;16.93;17.61;18.68;18.85;19.36;19.86;20.89;18.9;18.96;19.73;18.53;19.89;18.93;18.07;18.61;17.99;18.31;25.32;24.54;25.74;26.66;23.19;21.83;21.84;20.92;26.14;27.74;28.27;27.8;28.65;28.51;30.28;30.04;28.72;29.01;30.48;31.96;33.42;32.26;35.22;33.89;35.37;22.9;22.4;22.21;22.31;22.3;22.57;15.73;15.15;19.81;19.14;19.18;19.15;18.6;19.04;19.21;19.25;20.02;19.42;20.22;58.26;25.11;18.31;18.48;18.62;15.12;17.88;18.3;14.48;19.02;18.06;18.48;19.55;19.86;19.16;18.78;19.43;18.81;18.86;19.38;18.81;18.7;20.31;21.9;22.29;22.87;18.55;18.3;18.34;18.09;18.25;18.57;17.97;12.76;19.65;19.87;19.32;19.38;20.66;22.38;23.48;24.53;26.26;27.35;26.31;33.75;33.76;33.65;33.74;62.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;8;5;12;6;9;12;15;9;10;12;8;9;9;8;13;8;10;7;8;6;9;9;12;9;9;13;13;15;9;7;12;9;6;9;9;9;9;9;12;20 4;12;14;7;4;11;5;8;11;14;8;9;11;7;8;8;7;12;7;9;6;7;5;8;8;11;8;8;12;12;14;8;6;11;8;5;8;8;8;8;8;11;5 4;12;14;7;4;11;5;8;11;14;8;9;11;7;8;8;7;12;7;9;6;7;5;8;8;11;8;8;12;12;14;8;6;11;8;5;8;8;8;8;8;11;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5N_A:GLY.7-.;4Q5N_A:TYR.8-.;4Q5N_A:TRP.9-.;4Q5N_A:VAL.11-.;4Q5N_A:GLY.13-.;4Q5N_A:PHE.14-.;4Q5N_A:ALA.15-.;4Q5N_A:ILE.18-.;4Q5N_A:ARG.47-.;4Q5N_A:TRP.50-.;4Q5N_A:LEU.51-.;4Q5N_A:LYS.54-.;4Q5N_A:PHE.55-.;4Q5N_A:PRO.62-.;4Q5N_A:ASN.63-.;4Q5N_A:LEU.64-.;4Q5N_A:PRO.65-.;4Q5N_A:TYR.66-.;4Q5N_A:THR.75-.;4Q5N_A:GLU.76-.;4Q5N_A:SER.77-.;4Q5N_A:VAL.78-.;4Q5N_A:ALA.79-.;4Q5N_A:ILE.80-.;4Q5N_A:ILE.109-.;4Q5N_A:ARG.112-.;4Q5N_A:ASN.113-.;4Q5N_A:ILE.116-.;4Q5N_A:TYR.120-.;4Q5N_A:TYR.175-.;4Q5N_A:TRP.178-.;4Q5N_A:LEU.223-.;4Q5N_A:SER.224-.;4Q5N_A:PHE.226-.;4Q5N_B:MET.103-.;4Q5N_B:ALA.106-.;4Q5N_B:MET.107-.;4Q5N_B:ILE.108-.;4Q5N_B:ILE.109-.;4Q5N_B:ASP.110-.;4Q5N_B:ILE.111-.;4Q5N_B:ARG.114-.;4Q5N_D:GSH..-. 5.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 32.42;32.36;32.28;31.61;32.93;32.55;32.65;32.53;32.46;32.75;33.24;33.66;33.85;33.41;64.92;34.24;34.47;34.43;34.06;34.66 32.42000198364258;32.36000061035156;32.28000259399414;31.610000610351562;32.93000030517578;32.54999923706055;32.64999771118164;32.529998779296875;32.46000289916992;32.75;33.2400016784668;33.65999984741211;33.849998474121094;33.40999984741211;64.91999816894531;34.2400016784668;34.470001220703125;34.43000030517578;34.060001373291016;34.65999984741211 19.605000495910645;19.59000015258789;19.540000915527344;19.299999237060547;19.600000381469727;20.130000114440918;19.84999942779541;20.985000610351562;22.889999389648438;21.3799991607666;23.23000144958496;23.350000381469727;22.28499984741211;23.519999504089355;22.699999809265137;24.25;24.704999923706055;24.289999961853027;24.1850004196167;24.389999389648438 False 20.0 20.0 0.0 0.2727918624877929 0.8388497829437256 2.55 0.2831 0.2239 1.13 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.86 3.42 3771.0 0.9307781999183462 26.003611770082028 24.99499988555908 2.55 2.55 ? 4Q5N True 0.0592 False False 4Q5N_GSH_C 4q5n 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.55 4q5n__1__1.A__1.C_1.D 4q5n 1 artifact 28 15 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.C;1.D A;A 2;2 4q5n__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 23.053599999999996;43.72355;68.44839999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:E:SG2;GSH:D:SG2;GSH:F:SG2 False True True 9 22 15 1.A_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_47_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_14_type:hydrophobic_contacts;1.A_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_112_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_112_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.D;1.H;1.G A;B;A 2;3;3 1.A_64_54;1.A_14_11;1.A_78_68;1.A_50_40;1.A_54_44;1.A_76_66;1.A_77_67;1.A_47_37;1.A_112_102 1.A_8_5;1.A_9_6;1.A_14_11;1.A_47_37;1.A_50_40;1.A_51_41;1.A_54_44;1.A_62_52;1.A_63_53;1.A_64_54;1.A_65_55;1.A_75_65;1.A_76_66;1.A_77_67;1.A_78_68;1.A_112_102;1.A_116_106;1.A_120_110;1.A_224_211;1.B_106_95;1.B_107_96;1.B_110_99 14.0 1.99 18.0 1.54 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '367', '3406', '3314', '117', '116'] ['98.70', '106.95', '64.25', '101.04', '100.74', '28.85', '76.43'] ['42.54', '40.13', '35.67', '53.03', '52.77', '18.57', '38.01'] ['2.83', '0.12', '0.76', '0.06', '0.18', '7.96', '7.02'] ['3.64', '4.43', '3.54', '2.99', '3.65', '1.71', '2.59'] ['137.98', '-41.71', '154.83', '-8.96', '170.68', '-38.54', '-158.19'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.84', '-2.02', '5.08'] ['1.44', '1.50', '1.44'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '471', '366', '34', '303'] ['113.84', '115.83', '116.54', '114.19', '112.74'] ['2.33', '1.73', '2.02', '1.12', '3.47'] ['0.92', '0.13', '0.03', '0.57', '0.23'] ['-2.15', '2.21', '2.28', '-3.27', '2.13'] ['108.81', '119.66', '121.13', '110.52', '120.14'] Fail GSH -1592381 50 4Q5N__D__GSH 0.788 0.32 39.48 0.7 5.0 1.0 A 402.0 D 2.0 . True 0.152;0.182;0.134;0.148;0.312;0.137;0.146;0.19;0.143;0.147;0.142;0.147;0.236;0.139;0.174;0.164;0.27;0.188;0.204;0.225;0.258 -0.014;0.629;-0.166;-0.171;1.706;-0.338;-0.357;0.088;-0.25;-0.316;-0.264;-0.216;1.462;-0.176;0.1;0.21;1.873;0.637;0.582;0.552;nan 0.921;0.909;0.954;0.936;0.834;0.955;0.973;0.924;0.946;0.922;0.927;0.918;0.855;0.938;0.859;0.877;0.921;0.876;0.924;0.847;0.762 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.67;21.74;22.37;22.55;20.72;20.76;20.41;21.29;20.64;21.38;21.33;22.12;22.65;23.57;23.98;23.45;23.63;23.47;22.75;24.31;23.23;24.18;25.42;25.02;26.24;25.91;21.15;20.75;20.2;20.37;19.71;19.12;18.68;17.93;19.0;19.39;19.8;19.5;20.4;19.97;20.32;40.09;38.87;38.3;37.16;39.08;40.05;40.35;41.27;41.12;40.17;41.82;19.65;18.66;17.65;17.23;18.67;19.3;19.61;19.39;17.63;17.49;17.25;17.76;18.4;19.42;20.59;19.11;19.57;20.23;21.15;21.7;20.27;20.86;21.68;22.45;23.19;23.65;23.52;21.25;21.62;21.96;22.83;21.75;21.77;21.69;21.8;21.96;22.6;23.03;23.85;18.91;18.4;19.7;18.63;22.52;23.12;23.93;24.62;22.9;23.16;24.07;22.67;25.67;27.28;29.4;30.01;17.83;17.55;17.22;31.07;33.43;35.33;34.93;33.36;33.42;34.39;32.64;34.34;32.57;33.47;33.36;18.85;19.36;19.86;20.89;18.9;18.96;19.73;18.53;19.89;18.93;18.07;18.61;17.99;18.31;25.32;24.54;25.74;26.66;23.19;21.83;21.84;20.92;26.14;27.74;28.27;27.8;28.65;28.51;30.28;30.04;28.72;29.01;30.48;31.96;33.42;32.26;35.22;33.89;35.37;27.3;25.92;26.08;26.85;24.61;18.86;19.38;18.81;18.7;20.31;21.9;22.29;22.87;19.65;19.87;19.32;19.38;20.66;22.38;23.48;24.53;26.26;27.35;26.31;32.42;32.36;32.28;31.61;32.93;32.55;32.65;32.53;32.46;32.75;33.24;33.66;33.85;33.41;64.92;34.24;34.47;34.43;34.06;34.66 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;5;12;12;9;9;12;9;9;9;8;13;15;9;7;12;6;9;12;20 12;14;4;11;11;8;8;11;8;8;8;7;12;14;8;6;11;5;8;11;20 12;14;4;11;11;8;8;11;8;8;8;7;12;14;8;6;11;5;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5N_A:TYR.8-.;4Q5N_A:TRP.9-.;4Q5N_A:GLY.13-.;4Q5N_A:PHE.14-.;4Q5N_A:ARG.47-.;4Q5N_A:ASN.63-.;4Q5N_A:LEU.64-.;4Q5N_A:ARG.112-.;4Q5N_A:ASN.113-.;4Q5N_A:ILE.116-.;4Q5N_A:ASN.117-.;4Q5N_A:VAL.119-.;4Q5N_A:TYR.120-.;4Q5N_A:TRP.178-.;4Q5N_A:LEU.223-.;4Q5N_A:SER.224-.;4Q5N_A:PHE.226-.;4Q5N_A:ALA.227-.;4Q5N_B:ASP.110-.;4Q5N_B:ARG.114-.;4Q5N_C:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 5.0 5.0 5.0 False 33.75;33.76;33.65;33.74;62.49 33.75;33.76000213623047;33.64999771118164;33.7400016784668;62.4900016784668 31.06999969482422;32.39000129699707;26.804999351501465;23.21000099182129;24.014999389648438 False 5.0 5.0 0.0 0.1280333995819091 0.8388497829437256 2.55 0.2831 0.2239 1.13 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.86 3.42 3771.0 0.9307781999183462 26.003611770082028 24.99499988555908 2.55 2.55 ? 4Q5N True 0.0592 False False 4Q5N_GSH_D 4q5n 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.55 4q5n__1__1.A__1.C_1.D 4q5n 1 artifact 28 15 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.C;1.D A;A 2;2 4q5n__1__1.D 1 D GSH SMALLMOLECULE cofactor 1 20.0896;47.60680000000001;68.85499999999999 C[C@H](C[S])N [H]N([H])[C@]([H])(C([H])([H])[H])C([H])([H])[S] 90.037745256 0.5311000000000001 1.0 1.0 0.0 5.0 True GSH:C:SG2;GSH:E:SG2;GSH:D:SG2;GSH:F:SG2 False True True 0 6 0 1.A A 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.C;1.H A;B 2;3 1.A_8_5;1.A_14_11;1.A_47_37;1.A_116_106;1.A_120_110;1.A_224_211 3.0 1.55 4.0 1.6 3.0 ['CA2,N2', 'CB2,SG2'] ['68', '136'] ['1.49', '1.81'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.08', '-2.11'] ['1.43', '1.77'] ['CA2,CB2,SG2'] ['37'] ['114.47'] ['2.13'] ['1.03'] ['-2.07'] ['110.06'] Fail GSH -1592382 51 4Q5N__E__GSH 0.882 0.19 27.51 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.191;0.206;0.226;0.216;0.157;0.16;0.209;0.107;0.168;0.148;0.168;0.174;0.166;0.135;0.304;0.188;0.14;0.165;0.159;0.15;0.142;0.148;0.153;0.102;0.15;0.184;0.182;0.152;0.165;0.153;0.17;0.244;0.147;0.138;0.151;0.217;0.199;0.145;0.128;0.108;0.119;0.238;0.249;0.374 0.611;0.929;1.183;0.838;-0.08;-0.31;0.34;-0.805;0.367;-0.199;0.334;0.265;0.28;-0.517;2.442;0.742;-0.455;-0.415;0.013;-0.137;-0.094;-0.176;-0.243;-0.719;-0.049;0.519;-0.083;0.023;0.085;0.07;0.069;1.306;-0.483;-0.323;-0.249;1.128;0.507;-0.137;-0.382;-0.481;-0.798;1.359;1.521;nan 0.957;0.958;0.924;0.948;0.953;0.93;0.881;0.956;0.928;0.963;0.956;0.947;0.894;0.951;0.889;0.958;0.95;0.933;0.926;0.909;0.913;0.959;0.922;0.95;0.948;0.953;0.93;0.952;0.948;0.951;0.96;0.932;0.946;0.958;0.918;0.922;0.929;0.953;0.952;0.949;0.957;0.793;0.871;0.722 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7 18.49;17.84;18.0;18.34;17.51;16.95;19.37;20.86;18.03;18.24;18.66;19.1;18.24;18.68;18.65;18.54;18.88;18.71;18.8;57.16;18.93;18.9;19.06;19.23;19.22;20.94;21.09;21.22;21.18;19.36;19.64;19.73;20.04;19.76;20.46;20.94;21.15;21.43;21.94;21.66;21.81;22.68;23.66;24.34;24.84;25.55;26.3;25.27;23.54;23.03;21.68;21.38;23.64;25.26;26.58;27.62;28.79;29.66;29.03;20.08;19.46;20.07;20.17;18.88;18.49;17.94;19.34;18.32;19.68;19.27;19.44;20.71;21.66;21.84;21.55;18.72;18.58;18.0;19.14;18.19;18.87;19.92;19.37;20.39;20.11;21.37;19.94;21.39;20.82;22.74;21.31;19.1;19.69;19.71;19.44;19.59;19.12;18.69;18.2;17.42;19.01;19.9;20.56;19.82;20.6;20.08;20.34;18.98;18.94;18.78;18.55;19.07;16.9;16.5;17.3;17.13;16.26;15.7;16.38;15.4;31.55;32.54;34.47;35.87;32.63;31.01;29.62;30.83;28.19;29.56;28.31;27.0;24.56;23.67;22.73;23.58;22.55;22.53;22.0;22.05;21.58;21.85;20.91;21.21;20.77;24.19;24.52;24.78;24.66;25.3;25.12;26.19;23.78;23.64;23.24;23.6;23.38;23.31;23.05;23.22;23.36;23.31;24.5;24.76;25.39;25.8;25.43;25.3;24.26;25.76;23.62;25.51;24.46;18.81;18.31;18.49;18.23;16.99;16.57;16.9;16.07;16.88;16.0;16.36;19.26;19.17;18.88;19.25;19.91;20.06;19.83;18.38;18.49;18.67;18.43;18.28;19.14;20.07;19.06;19.24;19.17;18.51;18.66;20.04;20.7;21.62;20.46;18.2;18.2;17.66;16.78;18.04;13.0;17.64;18.52;19.01;19.47;19.56;19.34;20.32;20.61;21.16;21.22;21.76;21.84;22.92;18.76;18.0;17.43;17.72;17.67;17.24;17.71;16.89;15.85;15.02;14.74;15.57;16.34;17.93;18.37;18.73;15.16;15.84;14.98;14.53;17.53;18.46;14.58;14.34;14.75;14.91;13.67;13.06;13.93;15.04;15.23;15.44;15.95;15.24;15.27;15.59;16.23;16.73;15.46;15.31;15.49;15.38;18.06;18.48;19.55;19.86;19.16;18.78;19.43;18.81;19.0;19.26;19.12;18.99;19.96;20.54;21.02;21.24;22.17;23.21;22.42;19.32;19.51;19.76;20.04;19.41;19.64;19.39;20.21;22.1;22.79;23.1;23.06;23.22;23.37;23.67;23.7;27.36;28.47;29.97;30.9;28.08;28.43;29.16;28.02;29.4;28.23;28.91;29.43;20.9;20.59;21.27;21.24;20.07;19.44;18.89;19.48;22.16;21.71;21.3;21.52;21.53;21.71;21.86;21.3;21.49;20.93;21.29;21.35;19.37;18.82;19.08;19.39;17.49;17.04;17.29;16.1;16.79;16.17;15.4;15.77;15.14;15.23;23.9;22.77;22.41;22.66;22.28;21.5;21.85;20.84;21.5;22.03;19.26;17.86;17.54;17.5;21.6;22.86;23.4;22.64;22.9;22.3;26.12;26.72;26.93;26.98;27.02;28.29;29.03;28.51;30.14;29.58;30.56;34.42;34.64;34.73;34.58;53.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;9;9;12;12;13;15;8;5;12;6;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;8;6;9;9;12;9;9;13;9;13;15;7;9;7;12;20 8;5;8;8;8;11;11;12;14;7;4;11;5;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;7;5;8;8;11;8;8;12;8;12;14;6;8;6;11;5 8;5;8;8;8;11;11;12;14;7;4;11;5;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;7;5;8;8;11;8;8;12;8;12;14;6;8;6;11;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5N_A:MET.103-.;4Q5N_A:ALA.106-.;4Q5N_A:MET.107-.;4Q5N_A:ILE.109-.;4Q5N_A:ASP.110-.;4Q5N_A:ARG.114-.;4Q5N_A:ARG.140-.;4Q5N_B:TYR.8-.;4Q5N_B:TRP.9-.;4Q5N_B:VAL.11-.;4Q5N_B:GLY.13-.;4Q5N_B:PHE.14-.;4Q5N_B:ALA.15-.;4Q5N_B:ILE.18-.;4Q5N_B:PHE.36-.;4Q5N_B:TRP.50-.;4Q5N_B:LEU.51-.;4Q5N_B:LYS.54-.;4Q5N_B:PHE.55-.;4Q5N_B:PHE.61-.;4Q5N_B:PRO.62-.;4Q5N_B:ASN.63-.;4Q5N_B:LEU.64-.;4Q5N_B:PRO.65-.;4Q5N_B:TYR.66-.;4Q5N_B:THR.75-.;4Q5N_B:GLU.76-.;4Q5N_B:SER.77-.;4Q5N_B:VAL.78-.;4Q5N_B:ALA.79-.;4Q5N_B:ILE.80-.;4Q5N_B:ILE.109-.;4Q5N_B:ARG.112-.;4Q5N_B:ASN.113-.;4Q5N_B:ILE.116-.;4Q5N_B:TYR.120-.;4Q5N_B:LEU.171-.;4Q5N_B:TYR.175-.;4Q5N_B:TRP.178-.;4Q5N_B:CYS.222-.;4Q5N_B:LEU.223-.;4Q5N_B:SER.224-.;4Q5N_B:PHE.226-.;4Q5N_F:GSH..-. 5.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 24.17;24.31;24.05;24.31;23.66;24.61;24.84;25.31;25.69;25.5;25.92;25.89;25.2;26.09;63.59;26.66;27.28;27.59;27.76;27.71 24.170000076293945;24.309999465942383;24.049999237060547;24.309999465942383;23.65999984741211;24.610000610351562;24.84000015258789;25.309999465942383;25.690000534057617;25.5;25.920000076293945;25.889999389648438;25.200000762939453;26.09000015258789;63.59000015258789;26.65999984741211;27.280000686645508;27.59000015258789;27.760000228881836;27.71000099182129 19.185001373291016;19.03499984741211;18.73000144958496;18.520000457763672;19.110000610351562;19.64000129699707;19.440000534057617;20.074999809265137;22.170000076293945;20.05500030517578;20.70500087738037;20.770000457763672;21.65999984741211;20.50999927520752;21.130001068115234;21.395000457763672;22.0;22.890000343322754;23.23000144958496;23.135000228881836 False 20.0 20.0 0.0 0.2847249507904053 0.8388497829437256 2.55 0.2831 0.2239 1.13 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.86 3.42 3771.0 0.9307781999183462 26.003611770082028 24.99499988555908 2.55 2.55 ? 4Q5N True 0.0592 False False 4Q5N_GSH_E 4q5n 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.55 4q5n__1__1.A_1.B__1.E_1.F 4q5n 1 artifact 28 12 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.E;1.F B;B 2;2 4q5n__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 3.838399999999999;44.43425;55.54535 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:E:SG2;GSH:D:SG2;GSH:F:SG2 False True True 10 22 12 1.A_110_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_14_type:hydrophobic_contacts;1.B_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_76_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_47_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_54_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.F;1.H B;B 2;3 1.A_110_100;1.B_47_36;1.B_63_52;1.B_76_65;1.B_14_10;1.B_54_43;1.B_77_66;1.B_64_53;1.B_112_101;1.B_78_67 1.A_106_96;1.A_107_97;1.A_110_100;1.B_8_4;1.B_9_5;1.B_14_10;1.B_47_36;1.B_50_39;1.B_51_40;1.B_54_43;1.B_62_51;1.B_63_52;1.B_64_53;1.B_65_54;1.B_75_64;1.B_76_65;1.B_77_66;1.B_78_67;1.B_112_101;1.B_116_105;1.B_120_109;1.B_175_161 14.0 2.01 18.0 1.44 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.82', '-2.06', '5.20'] ['1.44', '1.50', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'O32,C3,CA3'] ['29', '471', '366', '303'] ['113.84', '115.83', '116.54', '112.74'] ['2.33', '1.73', '2.02', '3.47'] ['0.73', '0.13', '0.03', '0.24'] ['-2.07', '2.59', '2.21', '2.14'] ['109.01', '120.33', '121.00', '120.16'] ['O31'] ['2.41'] ['0.42'] ['6'] Fail GSH -1592383 52 4Q5N__F__GSH 0.722 0.374 38.33 0.7 5.0 1.0 B 302.0 F 2.0 . True 0.157;0.16;0.209;0.107;0.168;0.168;0.174;0.148;0.153;0.147;0.138;0.151;0.141;0.123;0.217;0.22;0.128;0.119;0.238;0.249;0.282;0.19 -0.08;-0.31;0.34;-0.805;0.367;0.334;0.265;-0.176;-0.243;-0.483;-0.323;-0.249;-0.279;-0.618;1.128;1.156;-0.382;-0.798;1.359;1.521;2.16;nan 0.953;0.93;0.881;0.956;0.928;0.956;0.947;0.959;0.922;0.946;0.958;0.918;0.929;0.934;0.922;0.902;0.952;0.957;0.793;0.871;0.929;0.882 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.36;19.64;19.73;20.04;19.76;20.46;20.94;21.15;21.43;21.94;21.66;21.81;22.68;23.66;24.34;24.84;25.55;26.3;25.27;23.54;23.03;21.68;21.38;23.64;25.26;26.58;27.62;28.79;29.66;29.03;20.08;19.46;20.07;20.17;18.88;18.49;17.94;19.34;18.32;19.68;19.27;19.44;20.71;21.66;21.84;21.55;18.72;18.58;18.0;19.14;18.19;18.87;19.92;19.37;20.39;20.11;19.69;19.71;19.44;19.59;19.12;18.69;18.2;17.42;19.01;19.9;20.56;19.82;20.6;20.08;20.34;18.38;18.49;18.67;18.43;18.28;19.14;20.07;19.06;19.24;19.17;18.51;18.66;20.04;20.7;21.62;20.46;19.0;19.26;19.12;18.99;19.96;20.54;21.02;21.24;22.17;23.21;22.42;19.32;19.51;19.76;20.04;19.41;19.64;19.39;20.21;22.1;22.79;23.1;23.06;23.22;23.37;23.67;23.7;23.78;25.0;25.6;25.94;25.18;25.72;25.97;26.06;26.2;26.51;27.09;27.69;18.06;17.74;17.76;27.36;28.47;29.97;30.9;28.08;28.43;29.16;28.02;29.4;28.23;28.91;29.43;30.71;31.71;33.22;33.33;31.05;19.37;18.82;19.08;19.39;17.49;17.04;17.29;16.1;16.79;16.17;15.4;15.77;15.14;15.23;21.85;20.84;21.5;22.03;19.26;17.86;17.54;17.5;21.6;22.86;23.4;22.64;22.9;22.3;26.12;26.72;26.93;26.98;27.02;28.29;29.03;28.51;30.14;29.58;30.56;27.31;27.06;27.51;28.16;26.75;24.17;24.31;24.05;24.31;23.66;24.61;24.84;25.31;25.69;25.5;25.92;25.89;25.2;26.09;63.59;26.66;27.28;27.59;27.76;27.71 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;12;13;15;5;12;9;9;12;9;9;9;8;13;6;15;9;7;12;6;20 8;11;11;12;14;4;11;8;8;11;8;8;8;7;12;5;14;8;6;11;5;20 8;11;11;12;14;4;11;8;8;11;8;8;8;7;12;5;14;8;6;11;5;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4Q5N_A:ASP.110-.;4Q5N_A:ARG.114-.;4Q5N_A:ARG.140-.;4Q5N_B:TYR.8-.;4Q5N_B:TRP.9-.;4Q5N_B:GLY.13-.;4Q5N_B:PHE.14-.;4Q5N_B:ASN.63-.;4Q5N_B:LEU.64-.;4Q5N_B:ARG.112-.;4Q5N_B:ASN.113-.;4Q5N_B:ILE.116-.;4Q5N_B:ASN.117-.;4Q5N_B:VAL.119-.;4Q5N_B:TYR.120-.;4Q5N_B:ALA.121-.;4Q5N_B:TRP.178-.;4Q5N_B:LEU.223-.;4Q5N_B:SER.224-.;4Q5N_B:PHE.226-.;4Q5N_B:ALA.227-.;4Q5N_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 5.0 5.0 5.0 False 34.42;34.64;34.73;34.58;53.27 34.42000198364258;34.63999938964844;34.72999954223633;34.58000183105469;53.27000045776367 25.954999923706055;25.720001220703125;25.309999465942383;24.049999237060547;23.220001220703125 False 5.0 5.0 0.0 0.1320977210998535 0.8388497829437256 2.55 0.2831 0.2239 1.13 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.86 3.42 3771.0 0.9307781999183462 26.003611770082028 24.99499988555908 2.55 2.55 ? 4Q5N True 0.0592 False False 4Q5N_GSH_F 4q5n 2014-04-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.55 4q5n__1__1.A_1.B__1.E_1.F 4q5n 1 artifact 28 12 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.A;1.B A;B 1;1 236;236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.E;1.F B;B 2;2 4q5n__1__1.F 1 F GSH SMALLMOLECULE cofactor 1 6.7592;48.713800000000006;56.118399999999994 C[C@H](C[S])N [H]N([H])[C@]([H])(C([H])([H])[H])C([H])([H])[S] 90.037745256 0.5311000000000001 1.0 1.0 0.0 5.0 True GSH:C:SG2;GSH:E:SG2;GSH:D:SG2;GSH:F:SG2 False True True 0 6 0 1.B B 1 236 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__C8CGT7 1.E B 2 1.B_8_4;1.B_14_10;1.B_116_105;1.B_117_106;1.B_120_109;1.B_224_210 3.0 1.55 4.0 1.58 3.0 ['CA2,N2', 'CB2,SG2'] ['68', '136'] ['1.49', '1.81'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.14', '-2.06'] ['1.43', '1.77'] Fail GSH -1595289 116 7RKA__C__GSH 0.835 0.169 41.5 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.089;0.097;0.1;0.086;0.094;0.081;0.102;0.11;0.102;0.104;0.138;0.138;0.077;0.182;0.176;0.399;0.165;0.112;0.106;0.112;0.128;0.164;0.153;0.204;0.169;0.145;0.196;0.136;0.12;0.11;0.098;0.142;0.063;0.123;0.116;0.425;0.338;0.141;0.098 -0.319;-0.217;-0.182;-0.414;-0.397;-0.377;-0.062;0.088;-0.127;-0.183;0.733;0.662;-0.693;1.006;0.738;3.681;0.335;0.0;0.013;0.084;0.463;0.321;0.787;1.478;1.365;0.753;1.875;0.353;0.174;0.016;-0.112;0.161;-0.826;0.242;0.285;7.422;5.404;0.194;-0.318 0.958;0.88;0.971;0.921;0.959;0.979;0.965;0.985;0.986;0.969;0.966;0.983;0.93;0.9;0.805;0.704;0.836;0.908;0.95;0.966;0.982;0.973;0.981;0.986;0.972;0.986;0.978;0.974;0.978;0.972;0.974;0.888;0.992;0.898;0.968;0.857;0.825;0.984;0.952 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.34;22.01;23.39;23.5;23.29;26.94;28.34;31.81;32.67;33.88;35.36;39.46;22.03;26.43;27.97;27.97;34.03;38.2;39.23;40.67;47.37;20.82;22.35;28.95;27.84;26.51;41.2;25.01;26.85;31.84;31.84;49.46;20.51;21.71;25.93;20.81;26.99;26.04;33.1;24.64;26.07;32.41;31.27;31.27;31.27;39.74;39.74;39.74;24.9;22.7;22.51;25.31;26.83;28.58;29.91;27.26;32.22;32.22;34.32;19.56;22.04;21.94;19.79;25.76;27.08;31.11;39.14;23.5;26.48;30.94;30.94;17.05;15.36;14.83;16.29;20.48;18.46;18.46;14.36;14.13;14.89;15.28;14.57;15.44;15.41;16.98;17.51;17.51;18.55;18.55;18.51;18.51;15.53;15.77;15.42;14.47;16.07;18.82;18.43;18.94;19.31;19.31;22.6;22.6;22.14;22.14;12.95;14.57;12.64;15.14;21.8;22.96;15.56;17.5;26.18;26.18;27.58;14.9;13.54;15.04;15.01;14.5;15.31;18.8;17.26;17.91;16.27;17.42;17.42;18.4;22.59;22.59;22.59;20.73;20.73;20.73;16.93;12.37;14.4;15.08;14.47;20.34;14.87;17.39;17.39;17.39;14.86;15.52;14.59;14.89;12.6;15.06;14.58;17.86;18.65;15.14;18.09;18.09;18.09;17.52;17.52;17.52;26.24;36.53;38.08;39.07;36.05;33.34;37.28;31.51;43.86;43.28;40.03;40.03;40.03;44.76;44.76;44.76;39.78;45.17;48.34;51.27;36.01;34.31;29.84;37.35;47.76;54.23;43.23;43.23;48.57;47.87;49.95;49.16;40.96;41.76;41.77;44.46;48.37;58.31;57.47;49.17;49.17;50.14;50.14;58.07;58.07;59.48;58.63;54.68;55.43;63.16;68.68;65.16;69.21;65.63;71.4;70.38;75.82;75.82;82.44;82.44;78.21;78.21;83.07;83.07;78.78;78.78;78.78;55.44;48.87;31.22;39.57;44.2;44.0;41.75;49.62;33.1;66.56;58.67;53.06;53.06;52.83;52.83;31.81;30.73;31.03;40.19;33.91;37.97;26.67;31.93;38.2;36.9;40.72;45.58;45.58;32.03;32.03;32.03;38.34;38.34;38.34;26.32;21.02;21.86;18.85;22.98;20.18;21.07;25.24;27.6;27.6;24.24;24.24;25.3;25.3;19.19;19.74;19.3;21.78;24.47;27.13;37.02;23.06;23.71;29.39;32.58;32.58;32.58;44.45;44.45;44.45;14.96;18.22;14.35;14.03;17.98;21.89;21.89;15.95;16.98;13.4;14.77;14.76;17.63;20.37;24.48;17.63;19.17;20.4;17.74;17.74;21.18;21.18;14.64;12.29;14.08;15.49;15.71;16.47;17.59;14.77;18.88;18.88;19.78;14.18;12.66;10.53;14.32;15.06;14.62;13.3;13.56;17.04;15.21;18.1;18.1;16.3;16.3;12.16;12.55;13.07;13.07;13.59;14.62;15.09;16.33;16.33;16.33;13.74;11.82;11.37;13.5;15.04;14.54;14.88;13.83;16.52;14.2;18.07;17.47;17.47;17.89;17.89;17.89;16.61;16.61;16.61;12.83;12.22;14.28;12.66;10.77;14.14;14.17;15.2;15.42;14.68;12.95;12.95;16.99;17.03;17.03;17.03;18.26;18.26;18.26;12.76;12.99;15.33;13.15;12.48;13.95;14.67;14.95;15.33;15.61;14.99;14.99;17.97;17.97;11.73;13.85;14.84;14.2;14.41;14.99;18.64;16.24;14.1;16.65;17.31;17.31;18.01;22.4;22.4;22.4;19.51;19.51;19.51;14.45;17.25;15.75;15.67;15.38;18.06;17.37;20.72;18.48;18.48;21.69;16.18;14.82;15.56;16.39;14.14;15.58;15.76;17.32;17.76;17.33;20.51;16.65;19.44;17.81;16.99;16.99;18.94;20.81;21.34;20.82;20.01;16.06;16.79;15.56;19.35;14.97;21.75;30.36;33.62;40.0;40.52;32.15;19.29;20.18;17.99;17.99;26.12;26.12;36.46;36.46;40.36;48.65;48.65;38.61;38.61;16.52;16.55;20.24;19.52;18.57;19.5;19.85;19.89;22.31;22.31;23.42;21.93;26.69;26.38;30.61;23.97;26.19;32.3;27.42;26.34;32.05;28.79;28.79;31.45;38.78;38.78;38.78;32.92;32.92;32.92;21.7;28.9;32.15;31.98;26.82;26.06;34.7;32.21;32.21;32.21;46.99;48.98;58.56;64.42;52.68;56.23;54.37;48.98;56.6;52.17;61.53;56.41;58.79;63.23;63.23;65.27;58.8;67.94;62.63;73.86;54.12;55.92;55.01;54.02;52.98;59.43;69.55;54.86;70.79;59.49;68.53;64.96;67.13;63.6;63.6;83.48;65.86;84.97;71.42;82.25;11.59;13.75;12.12;12.34;10.73;11.71;14.68;16.1;13.68;13.94;16.52;12.9;12.9;14.07;14.07;16.44;16.44;26.8;24.8;32.58;32.27;22.37;24.68;25.22;22.56;32.18;29.78;26.87;26.87;29.64;30.29;30.29;30.29;27.1;27.1;27.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;7;9;5;8;8;7;9;6;8;8;9;10;10;10;9;8;8;5;10;7;9;6;9;9;9;9;7;13;12;7;9;6;12;12;10;9 12;6;7;6;8;4;7;7;6;8;5;7;7;8;9;9;9;8;7;7;4;9;6;8;5;8;8;8;8;6;12;11;6;8;5;11;11;9;8 12;6;7;6;8;4;7;7;6;8;5;7;7;8;9;9;9;8;7;7;4;9;6;8;5;8;8;8;8;6;12;11;6;8;5;11;11;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7RKA_A:TYR.6-.;7RKA_A:SER.7-.;7RKA_A:VAL.8-.;7RKA_A:SER.9-.;7RKA_A:ASP.10-.;7RKA_A:GLY.11-.;7RKA_A:PRO.12-.;7RKA_A:PRO.13-.;7RKA_A:SER.14-.;7RKA_A:LEU.15-.;7RKA_A:ALA.16-.;7RKA_A:VAL.17-.;7RKA_A:VAL.33-.;7RKA_A:ASP.34-.;7RKA_A:GLN.51-.;7RKA_A:LYS.52-.;7RKA_A:GLU.53-.;7RKA_A:ILE.54-.;7RKA_A:PRO.55-.;7RKA_A:VAL.56-.;7RKA_A:GLY.65-.;7RKA_A:GLU.66-.;7RKA_A:SER.67-.;7RKA_A:ASN.68-.;7RKA_A:ALA.69-.;7RKA_A:ILE.70-.;7RKA_A:LEU.71-.;7RKA_A:ASN.102-.;7RKA_A:LEU.103-.;7RKA_A:SER.104-.;7RKA_A:TYR.107-.;7RKA_A:ARG.108-.;7RKA_A:SER.111-.;7RKA_A:LEU.115-.;7RKA_A:ALA.116-.;7RKA_A:PHE.119-.;7RKA_A:PHE.120-.;7RKA_A:GLN.162-.;7RKA_A:LEU.208-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 22.84;28.25;19.67;16.91;20.35;25.46;26.18;39.04;40.99;32.25;44.05;53.4;48.03;47.45;55.56;62.36;61.16;61.1;66.32;58.66;27.43;27.43;33.92;30.58;30.58;31.44;31.44;38.72;52.89;56.96;56.96;66.69;74.86;73.41;73.41 22.84000015258789;28.25;19.670000076293945;16.90999984741211;20.349998474121094;25.459999084472656;26.18000030517578;39.040000915527344;40.9900016784668;32.25;44.04999923706055;53.400001525878906;48.029998779296875;47.45000076293945;55.560001373291016;62.36000061035156;61.15999984741211;61.099998474121094;66.31999969482422;58.65999984741211;27.43000030517578;27.43000030517578;33.92000198364258;30.579999923706055;30.579999923706055;31.440000534057617;31.440000534057617;38.720001220703125;52.88999938964844;56.96000289916992;56.96000289916992;66.68999481201172;74.86000061035156;73.41000366210938;73.41000366210938 20.260000228881836;21.18000030517578;19.40999984741211;20.09500026702881;17.685001373291016;22.14000129699707;24.860000610351562;26.25;25.3799991607666;27.210000038146973;31.125000953674316;36.900001525878906;37.62500190734863;27.579999923706055;25.3799991607666;40.31500053405762;40.9900016784668;45.75;55.14500045776367;37.64500045776367;19.239999771118164;19.510000228881836;22.979999542236328;20.22000026702881;25.299999237060547;25.81999969482422;22.14000129699707;27.43000030517578;30.880001068115234;31.270000457763672;27.579999923706055;24.240001678466797;44.76000213623047;47.869998931884766;39.7400016784668 False 35.0 20.0 0.0 0.3320760726928711 0.348703384399414 1.8 0.1825 0.1594 5.15 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.14 7.58 7118.0 1.2738085868546496 29.880910424979827 25.25 1.8 1.8 2.71 7RKA True 0.0231 False True 7RKA_GSH_C 7rka 2021-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.8 7rka__1__1.A__1.C 7rka 1 artifact 28 10 1.A A 1 230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.A;2.A A;A 1;1 230;230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0;Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.C A 2 7rka__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 52.965250000000005;7.5581499999999995;-9.2655 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 5 28 10 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_13_type:hydrophobic_contacts;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.A;2.A A;A 1;1 230;230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0;Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.D A 3 1.A_68_66;1.A_54_52;1.A_66_64;1.A_13_11;1.A_67_65 1.A_8_6;1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_33_31;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_65_63;1.A_66_64;1.A_67_65;1.A_68_66;1.A_70_68;1.A_103_101;1.A_107_105;1.A_115_113;1.A_120_118;1.A_162_160;2.A_100_98;2.A_101_99;2.A_104_102;2.A_105_103;2.A_108_106 15.0 2.1 18.0 1.61 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3406', '3314', '1178', '1624', '285', '285'] ['51.46', '50.97', '172.40', '172.27', '66.72', '66.31'] ['17.88', '18.19', '10.47', '9.13', '15.52', '15.15'] ['0.05', '0.63', '4.22', '0.89', '11.47', '20.57'] ['1.53', '1.54', '0.25', '0.18', '0.00', '0.00'] ['-98.28', '80.97', '-0.56', '178.69', '72.17', '-108.72'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01'] ['4.90', '-2.25', '6.02'] ['1.44', '1.18', '1.46'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['639', '372', '366', '1637', '34'] ['113.38', '113.04', '116.54', '122.99', '114.19'] ['3.41', '2.23', '2.02', '2.15', '1.12'] ['0.13', '0.05', '1.26', '0.05', '0.40'] ['2.19', '-2.19', '3.49', '-2.07', '-3.12'] ['120.83', '108.14', '123.58', '118.54', '110.69'] Pass GSH -1595290 117 7RKA__C__GSH 0.835 0.169 41.5 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.089;0.097;0.1;0.086;0.094;0.081;0.102;0.11;0.102;0.104;0.138;0.138;0.077;0.182;0.176;0.399;0.165;0.112;0.106;0.112;0.128;0.164;0.153;0.204;0.169;0.145;0.196;0.136;0.12;0.11;0.098;0.142;0.063;0.123;0.116;0.425;0.338;0.141;0.098 -0.319;-0.217;-0.182;-0.414;-0.397;-0.377;-0.062;0.088;-0.127;-0.183;0.733;0.662;-0.693;1.006;0.738;3.681;0.335;0.0;0.013;0.084;0.463;0.321;0.787;1.478;1.365;0.753;1.875;0.353;0.174;0.016;-0.112;0.161;-0.826;0.242;0.285;7.422;5.404;0.194;-0.318 0.958;0.88;0.971;0.921;0.959;0.979;0.965;0.985;0.986;0.969;0.966;0.983;0.93;0.9;0.805;0.704;0.836;0.908;0.95;0.966;0.982;0.973;0.981;0.986;0.972;0.986;0.978;0.974;0.978;0.972;0.974;0.888;0.992;0.898;0.968;0.857;0.825;0.984;0.952 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.34;22.01;23.39;23.5;23.29;26.94;28.34;31.81;32.67;33.88;35.36;39.46;22.03;26.43;27.97;27.97;34.03;38.2;39.23;40.67;47.37;20.82;22.35;28.95;27.84;26.51;41.2;25.01;26.85;31.84;31.84;49.46;20.51;21.71;25.93;20.81;26.99;26.04;33.1;24.64;26.07;32.41;31.27;31.27;31.27;39.74;39.74;39.74;24.9;22.7;22.51;25.31;26.83;28.58;29.91;27.26;32.22;32.22;34.32;19.56;22.04;21.94;19.79;25.76;27.08;31.11;39.14;23.5;26.48;30.94;30.94;17.05;15.36;14.83;16.29;20.48;18.46;18.46;14.36;14.13;14.89;15.28;14.57;15.44;15.41;16.98;17.51;17.51;18.55;18.55;18.51;18.51;15.53;15.77;15.42;14.47;16.07;18.82;18.43;18.94;19.31;19.31;22.6;22.6;22.14;22.14;12.95;14.57;12.64;15.14;21.8;22.96;15.56;17.5;26.18;26.18;27.58;14.9;13.54;15.04;15.01;14.5;15.31;18.8;17.26;17.91;16.27;17.42;17.42;18.4;22.59;22.59;22.59;20.73;20.73;20.73;16.93;12.37;14.4;15.08;14.47;20.34;14.87;17.39;17.39;17.39;14.86;15.52;14.59;14.89;12.6;15.06;14.58;17.86;18.65;15.14;18.09;18.09;18.09;17.52;17.52;17.52;26.24;36.53;38.08;39.07;36.05;33.34;37.28;31.51;43.86;43.28;40.03;40.03;40.03;44.76;44.76;44.76;39.78;45.17;48.34;51.27;36.01;34.31;29.84;37.35;47.76;54.23;43.23;43.23;48.57;47.87;49.95;49.16;40.96;41.76;41.77;44.46;48.37;58.31;57.47;49.17;49.17;50.14;50.14;58.07;58.07;59.48;58.63;54.68;55.43;63.16;68.68;65.16;69.21;65.63;71.4;70.38;75.82;75.82;82.44;82.44;78.21;78.21;83.07;83.07;78.78;78.78;78.78;55.44;48.87;31.22;39.57;44.2;44.0;41.75;49.62;33.1;66.56;58.67;53.06;53.06;52.83;52.83;31.81;30.73;31.03;40.19;33.91;37.97;26.67;31.93;38.2;36.9;40.72;45.58;45.58;32.03;32.03;32.03;38.34;38.34;38.34;26.32;21.02;21.86;18.85;22.98;20.18;21.07;25.24;27.6;27.6;24.24;24.24;25.3;25.3;19.19;19.74;19.3;21.78;24.47;27.13;37.02;23.06;23.71;29.39;32.58;32.58;32.58;44.45;44.45;44.45;14.96;18.22;14.35;14.03;17.98;21.89;21.89;15.95;16.98;13.4;14.77;14.76;17.63;20.37;24.48;17.63;19.17;20.4;17.74;17.74;21.18;21.18;14.64;12.29;14.08;15.49;15.71;16.47;17.59;14.77;18.88;18.88;19.78;14.18;12.66;10.53;14.32;15.06;14.62;13.3;13.56;17.04;15.21;18.1;18.1;16.3;16.3;12.16;12.55;13.07;13.07;13.59;14.62;15.09;16.33;16.33;16.33;13.74;11.82;11.37;13.5;15.04;14.54;14.88;13.83;16.52;14.2;18.07;17.47;17.47;17.89;17.89;17.89;16.61;16.61;16.61;12.83;12.22;14.28;12.66;10.77;14.14;14.17;15.2;15.42;14.68;12.95;12.95;16.99;17.03;17.03;17.03;18.26;18.26;18.26;12.76;12.99;15.33;13.15;12.48;13.95;14.67;14.95;15.33;15.61;14.99;14.99;17.97;17.97;11.73;13.85;14.84;14.2;14.41;14.99;18.64;16.24;14.1;16.65;17.31;17.31;18.01;22.4;22.4;22.4;19.51;19.51;19.51;14.45;17.25;15.75;15.67;15.38;18.06;17.37;20.72;18.48;18.48;21.69;16.18;14.82;15.56;16.39;14.14;15.58;15.76;17.32;17.76;17.33;20.51;16.65;19.44;17.81;16.99;16.99;18.94;20.81;21.34;20.82;20.01;16.06;16.79;15.56;19.35;14.97;21.75;30.36;33.62;40.0;40.52;32.15;19.29;20.18;17.99;17.99;26.12;26.12;36.46;36.46;40.36;48.65;48.65;38.61;38.61;16.52;16.55;20.24;19.52;18.57;19.5;19.85;19.89;22.31;22.31;23.42;21.93;26.69;26.38;30.61;23.97;26.19;32.3;27.42;26.34;32.05;28.79;28.79;31.45;38.78;38.78;38.78;32.92;32.92;32.92;21.7;28.9;32.15;31.98;26.82;26.06;34.7;32.21;32.21;32.21;46.99;48.98;58.56;64.42;52.68;56.23;54.37;48.98;56.6;52.17;61.53;56.41;58.79;63.23;63.23;65.27;58.8;67.94;62.63;73.86;54.12;55.92;55.01;54.02;52.98;59.43;69.55;54.86;70.79;59.49;68.53;64.96;67.13;63.6;63.6;83.48;65.86;84.97;71.42;82.25;11.59;13.75;12.12;12.34;10.73;11.71;14.68;16.1;13.68;13.94;16.52;12.9;12.9;14.07;14.07;16.44;16.44;26.8;24.8;32.58;32.27;22.37;24.68;25.22;22.56;32.18;29.78;26.87;26.87;29.64;30.29;30.29;30.29;27.1;27.1;27.1 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;8;7;9;5;8;8;7;9;6;8;8;9;10;10;10;9;8;8;5;10;7;9;6;9;9;9;9;7;13;12;7;9;6;12;12;10;9 12;6;7;6;8;4;7;7;6;8;5;7;7;8;9;9;9;8;7;7;4;9;6;8;5;8;8;8;8;6;12;11;6;8;5;11;11;9;8 12;6;7;6;8;4;7;7;6;8;5;7;7;8;9;9;9;8;7;7;4;9;6;8;5;8;8;8;8;6;12;11;6;8;5;11;11;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7RKA_A:TYR.6-.;7RKA_A:SER.7-.;7RKA_A:VAL.8-.;7RKA_A:SER.9-.;7RKA_A:ASP.10-.;7RKA_A:GLY.11-.;7RKA_A:PRO.12-.;7RKA_A:PRO.13-.;7RKA_A:SER.14-.;7RKA_A:LEU.15-.;7RKA_A:ALA.16-.;7RKA_A:VAL.17-.;7RKA_A:VAL.33-.;7RKA_A:ASP.34-.;7RKA_A:GLN.51-.;7RKA_A:LYS.52-.;7RKA_A:GLU.53-.;7RKA_A:ILE.54-.;7RKA_A:PRO.55-.;7RKA_A:VAL.56-.;7RKA_A:GLY.65-.;7RKA_A:GLU.66-.;7RKA_A:SER.67-.;7RKA_A:ASN.68-.;7RKA_A:ALA.69-.;7RKA_A:ILE.70-.;7RKA_A:LEU.71-.;7RKA_A:ASN.102-.;7RKA_A:LEU.103-.;7RKA_A:SER.104-.;7RKA_A:TYR.107-.;7RKA_A:ARG.108-.;7RKA_A:SER.111-.;7RKA_A:LEU.115-.;7RKA_A:ALA.116-.;7RKA_A:PHE.119-.;7RKA_A:PHE.120-.;7RKA_A:GLN.162-.;7RKA_A:LEU.208-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 22.84;28.25;19.67;16.91;20.35;25.46;26.18;39.04;40.99;32.25;44.05;53.4;48.03;47.45;55.56;62.36;61.16;61.1;66.32;58.66;27.43;27.43;33.92;30.58;30.58;31.44;31.44;38.72;52.89;56.96;56.96;66.69;74.86;73.41;73.41 22.84000015258789;28.25;19.670000076293945;16.90999984741211;20.349998474121094;25.459999084472656;26.18000030517578;39.040000915527344;40.9900016784668;32.25;44.04999923706055;53.400001525878906;48.029998779296875;47.45000076293945;55.560001373291016;62.36000061035156;61.15999984741211;61.099998474121094;66.31999969482422;58.65999984741211;27.43000030517578;27.43000030517578;33.92000198364258;30.579999923706055;30.579999923706055;31.440000534057617;31.440000534057617;38.720001220703125;52.88999938964844;56.96000289916992;56.96000289916992;66.68999481201172;74.86000061035156;73.41000366210938;73.41000366210938 20.260000228881836;21.18000030517578;19.40999984741211;20.09500026702881;17.685001373291016;22.14000129699707;24.860000610351562;26.25;25.3799991607666;27.210000038146973;31.125000953674316;36.900001525878906;37.62500190734863;27.579999923706055;25.3799991607666;40.31500053405762;40.9900016784668;45.75;55.14500045776367;37.64500045776367;19.239999771118164;19.510000228881836;22.979999542236328;20.22000026702881;25.299999237060547;25.81999969482422;22.14000129699707;27.43000030517578;30.880001068115234;31.270000457763672;27.579999923706055;24.240001678466797;44.76000213623047;47.869998931884766;39.7400016784668 False 35.0 20.0 0.0 0.3320760726928711 0.348703384399414 1.8 0.1825 0.1594 5.15 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.14 7.58 7118.0 1.2738085868546496 29.880910424979827 25.25 1.8 1.8 2.71 7RKA True 0.0231 False True 7RKA_GSH_C 7rka 2021-07-22 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.8 7rka__1__2.A__2.C 7rka 1 artifact 28 9 2.A A 1 230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.A;2.A A;A 1;1 230;230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0;Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 2.C A 2 7rka__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 63.938750000000006;7.5581499999999995;9.2655 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 5 28 9 2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_54_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;2.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_67_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_13_type:hydrophobic_contacts;2.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 2.A A 1 230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 1.A;2.A A;A 1;1 230;230 Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0;Pfam__PF02798,Pfam__PF00043,UniProt__A0A1P8PEY0 2.D A 3 2.A_66_64;2.A_67_65;2.A_13_11;2.A_68_66;2.A_54_52 1.A_100_98;1.A_101_99;1.A_104_102;1.A_105_103;1.A_108_106;2.A_8_6;2.A_10_8;2.A_11_9;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_33_31;2.A_51_49;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_65_63;2.A_66_64;2.A_67_65;2.A_68_66;2.A_70_68;2.A_103_101;2.A_107_105;2.A_115_113;2.A_120_118;2.A_162_160 15.0 2.1 18.0 1.61 23.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3406', '3314', '1178', '1624', '285', '285'] ['51.46', '50.97', '172.40', '172.27', '66.72', '66.31'] ['17.88', '18.19', '10.47', '9.13', '15.52', '15.15'] ['0.05', '0.63', '4.22', '0.89', '11.47', '20.57'] ['1.53', '1.54', '0.25', '0.18', '0.00', '0.00'] ['-98.28', '80.97', '-0.56', '178.69', '72.17', '-108.72'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01'] ['4.90', '-2.25', '6.02'] ['1.44', '1.18', '1.46'] ['O12,C1,CA1', 'CB1,CG1,CD1', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['639', '372', '366', '1637', '34'] ['113.38', '113.04', '116.54', '122.99', '114.19'] ['3.41', '2.23', '2.02', '2.15', '1.12'] ['0.13', '0.05', '1.26', '0.05', '0.40'] ['2.19', '-2.19', '3.49', '-2.07', '-3.12'] ['120.83', '108.14', '123.58', '118.54', '110.69'] Pass GSH -1596070 156 5DDL__E__GSH__B 0.958 0.096 16.09 0.4 20.0 1.0 A 303.0 E 4.0 . B True 0.063;0.071;0.089;0.101;0.093;0.067;0.078;0.071;0.076;0.072;0.211;0.101;0.145;0.09;0.085;0.065;0.088;0.069;0.071;0.056;0.088;0.075;0.068;0.089;0.081;0.094;0.089;0.091;0.082;0.081;0.087;0.069;0.1;0.088;0.096;0.087;0.092;0.093;0.08;0.079;0.081;0.089;0.075;0.074;0.068;0.086 -1.004;-0.732;-0.374;-0.16;-0.598;-0.627;-0.83;-0.535;-0.81;-0.804;2.284;0.033;0.256;-0.817;-0.183;-0.869;-0.252;-0.924;-0.922;-0.923;-0.846;-0.64;-0.939;-0.36;-0.558;-0.225;-0.525;-0.474;-0.838;-0.783;-0.133;-0.982;-0.067;-0.442;-0.365;-0.459;-0.18;-0.311;-0.62;-0.412;-0.852;-0.477;-0.832;-0.46;-1.137;-0.66 0.982;0.983;0.983;0.953;0.977;0.987;0.986;0.993;0.984;0.981;0.971;0.964;0.931;0.977;0.989;0.985;0.977;0.983;0.985;0.986;0.985;0.977;0.991;0.99;0.985;0.984;0.989;0.989;0.986;0.986;0.99;0.982;0.97;0.985;0.988;0.982;0.98;0.992;0.984;0.989;0.983;0.987;0.99;0.992;0.979;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.93;7.38;12.41;10.32;12.79;12.77;12.64;10.72;8.86;15.35;15.33;15.33;15.33;15.17;15.17;15.17;9.37;8.13;12.08;8.56;9.3;8.2;10.68;9.84;12.66;13.48;12.53;12.29;11.24;9.75;11.16;11.16;12.82;11.81;15.2;16.17;14.75;10.6;10.29;12.35;9.97;12.72;13.99;15.74;13.87;21.48;17.03;21.28;12.72;12.35;15.26;15.26;18.89;16.65;25.78;20.43;25.54;9.71;8.62;10.94;10.15;20.36;21.22;20.5;11.66;10.34;24.43;25.46;25.46;25.46;24.6;24.6;24.6;7.48;9.16;11.07;8.6;7.36;13.56;11.96;17.85;19.32;16.81;22.77;8.98;11.0;8.84;8.84;16.28;16.28;14.35;14.35;21.42;20.17;20.17;27.33;27.33;8.83;12.13;12.32;10.21;10.6;14.55;14.55;9.37;9.4;9.77;10.58;11.6;12.8;10.48;12.75;15.09;9.49;9.81;11.24;11.29;13.92;13.92;15.36;15.36;12.58;12.58;15.3;11.39;11.39;11.77;11.77;7.64;8.74;7.98;8.83;9.33;11.33;9.17;10.49;11.19;11.19;13.59;7.75;10.56;12.28;7.39;13.43;8.55;12.13;12.4;9.3;12.68;16.11;16.11;10.26;14.56;14.56;14.56;14.88;14.88;14.88;12.64;14.26;15.91;16.08;11.94;11.41;12.88;15.17;17.11;14.33;13.7;13.7;13.7;15.46;15.46;15.46;32.29;29.15;29.31;27.28;43.29;46.85;41.39;38.75;34.98;51.95;56.22;56.22;56.22;49.67;49.67;49.67;19.39;16.32;25.56;21.19;18.08;18.57;17.12;16.28;15.19;13.21;14.99;15.2;19.98;14.57;23.27;19.58;21.69;21.69;20.54;18.23;17.99;18.23;23.98;17.48;25.97;29.72;26.17;31.55;20.38;32.62;47.3;47.39;56.61;31.16;35.66;24.46;24.46;39.14;39.14;67.93;67.93;15.61;15.22;20.83;15.63;19.58;18.19;19.53;18.89;22.07;18.73;18.27;23.5;23.5;21.83;21.83;23.44;23.44;22.67;22.67;26.48;26.48;26.48;17.28;12.72;12.72;12.5;9.95;14.05;20.74;15.27;11.94;11.94;16.87;7.81;10.32;11.25;11.46;10.68;10.57;9.11;9.29;12.19;10.28;10.7;8.52;9.37;12.38;12.82;12.82;10.94;11.15;14.63;12.34;10.22;13.57;12.28;15.12;14.11;16.29;14.74;14.74;9.15;12.0;12.29;10.47;15.16;12.78;21.95;18.25;16.53;10.98;14.4;18.19;18.19;15.33;15.33;19.84;19.84;11.66;9.03;9.57;11.53;11.0;8.55;14.76;12.13;14.0;10.84;13.2;13.2;10.26;17.72;17.72;17.72;14.56;14.56;14.56;10.63;8.45;10.1;9.11;11.47;11.14;12.32;10.14;13.77;13.77;13.37;13.37;14.78;14.78;9.91;7.88;10.21;9.57;8.53;10.75;13.23;20.45;20.31;11.89;9.46;10.24;10.24;12.9;12.9;15.88;15.88;24.54;24.54;24.38;24.38;24.38;7.87;6.98;11.36;9.33;8.14;10.1;11.67;10.62;12.02;17.18;14.78;15.28;9.45;8.37;9.77;9.77;14.0;12.74;14.43;20.62;18.34;9.1;10.89;8.27;6.34;10.5;8.27;13.5;11.94;9.33;10.93;13.07;12.6;12.6;9.92;9.92;11.19;11.19;7.89;10.24;8.86;5.97;9.26;7.11;9.46;12.28;11.11;11.11;8.53;6.77;5.53;6.67;6.88;7.77;11.29;7.66;8.72;8.13;6.64;9.33;9.33;10.47;10.47;6.7;6.04;6.51;7.04;9.26;9.06;8.83;8.05;7.25;11.12;10.87;10.6;10.6;10.6;7.63;4.98;5.84;7.11;7.37;11.17;8.21;11.3;9.15;5.97;8.84;13.4;13.4;9.85;9.85;9.85;13.56;13.56;13.56;6.79;5.38;5.77;7.67;5.34;5.69;8.11;7.56;8.15;6.45;6.41;6.41;6.83;9.73;9.73;9.73;9.07;9.07;9.07;7.36;7.55;7.87;7.47;8.02;10.46;15.94;9.3;9.57;8.83;9.06;9.63;9.63;12.55;12.55;7.09;7.52;9.22;7.84;9.98;11.42;7.88;7.94;11.07;9.06;8.94;8.51;9.02;11.98;11.98;13.7;13.7;9.46;9.46;9.52;10.88;10.88;10.73;10.73;9.51;11.35;9.39;10.39;13.48;12.18;11.42;13.62;16.17;16.17;14.61;11.57;10.22;12.52;15.84;11.09;13.72;15.27;18.39;13.88;12.27;13.31;16.46;16.46;18.32;18.32;18.32;22.07;22.07;22.07;13.82;14.78;17.85;18.71;17.82;18.98;19.38;16.19;18.65;15.48;15.77;16.56;16.58;17.73;21.38;21.38;23.26;19.42;22.38;18.57;19.87;7.84;6.81;8.21;8.35;6.91;10.46;8.12;10.44;9.41;8.17;8.29;8.29;12.53;12.53;11.11;9.75;10.52;11.68;10.85;13.78;13.01;13.55;13.34;11.69;13.02;16.53;16.53;15.61;15.61;15.61;16.27;16.27;16.27;8.68;10.85;13.25;13.86;15.25;12.8;12.09;10.78;10.41;13.02;18.3;18.3;12.94;12.94;16.98;22.97;26.56;23.71;20.37;27.57;27.57;5.35;4.71;5.57;6.2;5.17;8.65;9.21;13.2;6.43;5.65;6.2;6.2;10.38;10.38;15.84;15.84;15.84;6.44;9.45;9.36;6.75;9.94;13.63;12.71;13.52;7.73;11.34;11.93;11.93;6.68;7.75;8.73;6.35;8.02;9.3;9.3;4.61;7.59;6.5;6.38;7.55;8.11;11.14;12.14;10.15;5.53;9.11;9.06;9.06;9.73;9.73;8.86;8.82;7.76;6.04;8.71;14.37;17.18;16.67;10.63;10.59;10.46;10.46;6.82;6.18;8.61;8.09;7.96;10.27;11.22;12.83;8.18;7.42;9.56;9.56;12.32;13.46;13.46;13.46;15.39;15.39;15.39;6.92;8.48;12.84;8.15;13.71;13.61;8.3;10.17;16.45;16.45;16.33;9.27;9.54;12.78;13.22;9.62;10.12;14.09;19.05;46.72;11.12;11.44;11.54;11.54;12.14;12.14;16.91;16.91;22.86;22.86;56.06;56.06;56.06;11.99;10.35;10.6;10.02;15.63;13.51;20.26;24.64;32.53;14.39;12.42;18.76;18.76;16.21;16.21;39.04;39.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 8;13;12;8;12;5;12;7;9;8;8;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;7;9;13;9;9;9;5;9;9;5;10;9;9;7;10;10 7;12;11;7;11;4;11;6;8;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;8;8;4;8;8;4;9;8;8;6;9;9 7;12;11;7;11;4;11;6;8;7;7;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;8;8;4;8;8;4;9;8;8;6;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DDL_A:VAL.7-.;5DDL_A:TYR.8-.;5DDL_A:PHE.9-.;5DDL_A:VAL.11-.;5DDL_A:ARG.12-.;5DDL_A:GLY.13-.;5DDL_A:ARG.14-.;5DDL_A:CYS.15-.;5DDL_A:LEU.18-.;5DDL_A:VAL.34-.;5DDL_A:VAL.36-.;5DDL_A:TRP.39-.;5DDL_A:GLN.40-.;5DDL_A:LYS.45-.;5DDL_A:CYS.48-.;5DDL_A:TYR.50-.;5DDL_A:GLY.51-.;5DDL_A:GLN.52-.;5DDL_A:LEU.53-.;5DDL_A:PRO.54-.;5DDL_A:LYS.55-.;5DDL_A:TYR.64-.;5DDL_A:GLN.65-.;5DDL_A:SER.66-.;5DDL_A:ASN.67-.;5DDL_A:THR.68-.;5DDL_A:ILE.69-.;5DDL_A:LEU.70-.;5DDL_A:GLU.98-.;5DDL_A:ARG.101-.;5DDL_A:CYS.102-.;5DDL_A:ILE.105-.;5DDL_A:TYR.109-.;5DDL_A:ASN.155-.;5DDL_A:ILE.204-.;5DDL_A:ASN.205-.;5DDL_A:GLY.206-.;5DDL_B:MET.92-.;5DDL_B:ASP.95-.;5DDL_B:GLY.96-.;5DDL_B:GLU.98-.;5DDL_B:ASP.99-.;5DDL_B:LEU.100-.;5DDL_B:CYS.102-.;5DDL_B:LYS.103-.;5DDL_B:GLN.126-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 35.0 20.0 35.0 False 11.82;13.63;11.92;9.9;10.07;11.97;13.85;17.15;15.27;16.72;17.62;18.12;12.22;19.32;16.8;19.83;21.99;21.59;20.79;21.26;14.18;14.18;16.36;14.36;14.36;16.63;16.63;20.06;21.15;23.18;23.18;20.16;23.79;26.39;26.39 11.820000648498535;13.630000114440918;11.920000076293945;9.899999618530273;10.069999694824219;11.969999313354492;13.850000381469727;17.149999618530273;15.269999504089355;16.720001220703125;17.6200008392334;18.1200008392334;12.220000267028809;19.31999969482422;16.799999237060547;19.829999923706055;21.989999771118164;21.59000015258789;20.790000915527344;21.260000228881836;14.180000305175781;14.180000305175781;16.35999870300293;14.360000610351562;14.360000610351562;16.630001068115234;16.630001068115234;20.059999465942383;21.149999618530273;23.18000030517578;23.18000030517578;20.15999984741211;23.790000915527344;26.389999389648438;26.389999389648438 11.724999904632568;11.924999713897705;11.749999523162842;11.40500020980835;11.769999504089355;12.630000591278076;12.945000171661377;14.270000457763672;15.28499984741211;14.65999984741211;15.329999923706055;16.280000686645508;15.3100004196167;15.329999923706055;14.360000610351562;17.720001220703125;18.25;18.56999969482422;19.31999969482422;18.889999389648438;11.050000190734863;11.850000381469727;11.729999542236328;13.599999904632568;12.789999961853027;12.8100004196167;12.800000190734863;14.180000305175781;16.35999870300293;16.530000686645508;15.260000228881836;14.360000610351562;18.24000072479248;18.190000534057617;19.485000610351562 False 35.0 20.0 0.0 0.3364012241363525 2.243961334228516 1.98 0.178 0.1381 1.92 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.71 1.19 7171.0 0.956494620535361 18.5184633427294 15.75 1.98 1.98 7.400 5DDL True 0.0398999999999999 False False 5DDL_GSH_E 5ddl 2015-08-25 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.98 5ddl__1__1.A_1.B__1.D_1.E 5ddl 1 holo 57 33 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.E A;A 3;4 5ddl__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 1.2645000000000004;9.3641;94.66280000000002 [S][C][C]([C@@H]([N][C]C(=O)[O])[O])[N][C@H]([C][C][C](C(=O)O)[N])[O] [H]OC(=O)[C]([H])([N])[C][C]C(=[O])[N][C]([H])([C][S])C(=[O])[N][C]C([O])=O 292.9742558160001 -2.46634 1.0 5.0 0.0 20.0 False False True True 9 24 14 1.A_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.L;1.M;1.D A;B;A 7;7;3 1.A_53_52;1.A_67_66;1.A_14_13;1.A_52_51;1.A_66_65;1.A_65_64;1.A_45_44;1.A_39_38;1.B_99_97 1.A_8_7;1.A_9_8;1.A_11_10;1.A_13_12;1.A_14_13;1.A_39_38;1.A_45_44;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_98_97;1.A_105_104;1.A_109_108;1.B_95_93;1.B_96_94;1.B_99_97 15.0 1.97 18.0 1.24 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['34.87', '73.21'] ['18.57', '31.67'] ['13.97', '14.21'] ['0.00', '0.00'] ['-32.52', '-151.00'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['4.96', '5.81'] ['1.44', '1.46'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB2,CA2,N2'] ['639', '29', '34'] ['113.38', '113.84', '111.28'] ['3.41', '2.33', '1.43'] ['0.04', '1.92', '0.82'] ['2.35', '-2.58', '-2.25'] ['121.39', '107.82', '108.07'] Fail GSH -1596074 160 5DDL__I__GSH__B 0.944 0.123 17.57 0.4 20.0 1.0 B 304.0 I 4.0 . B True 0.082;0.083;0.082;0.082;0.079;0.081;0.087;0.071;0.085;0.096;0.089;0.119;0.1;0.086;0.072;0.071;0.063;0.081;0.077;0.107;0.325;0.102;0.208;0.117;0.099;0.075;0.074;0.089;0.079;0.08;0.073;0.074;0.079;0.074;0.076;0.072;0.087;0.088;0.09;0.081;0.08;0.074;0.082;0.1;0.087;0.09;0.085 -0.529;-0.573;-0.359;-0.838;-0.636;-0.698;-0.133;-1.093;-0.675;-0.271;-0.319;0.323;-0.182;-0.706;-0.537;-0.938;-0.736;-0.428;-0.787;-0.027;4.818;0.058;1.234;0.266;-0.686;-0.435;-0.663;-0.234;-0.769;-0.72;-0.605;-1.049;-0.548;-0.846;-0.593;-0.707;-0.362;-0.548;-0.497;-0.852;-0.799;-0.46;-0.685;-0.067;-0.571;-0.409;-0.305 0.99;0.985;0.989;0.986;0.99;0.976;0.99;0.979;0.979;0.981;0.963;0.974;0.971;0.965;0.988;0.979;0.991;0.99;0.977;0.947;0.928;0.953;0.887;0.941;0.941;0.99;0.978;0.989;0.979;0.985;0.971;0.982;0.985;0.984;0.988;0.994;0.988;0.985;0.984;0.983;0.982;0.992;0.991;0.961;0.989;0.982;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.01;10.4;7.04;8.03;7.95;7.56;12.15;18.41;10.81;12.49;9.54;9.54;9.08;9.08;22.09;22.09;22.09;5.99;6.85;10.35;8.31;7.73;15.24;16.0;13.12;7.19;8.22;9.28;9.28;9.2;8.43;7.26;6.94;11.04;10.12;10.12;7.36;7.55;7.87;7.47;8.02;10.46;15.94;9.3;9.57;8.83;9.06;9.63;9.63;12.55;12.55;8.5;6.99;10.23;6.62;13.49;20.55;15.12;15.44;10.2;8.39;16.18;16.18;7.42;7.23;12.86;9.28;9.18;11.62;12.12;12.16;8.9;8.68;11.01;11.01;13.94;14.54;14.54;14.54;14.59;14.59;14.59;9.51;11.35;9.39;10.39;13.48;12.18;11.42;13.62;16.17;16.17;14.61;10.66;11.97;13.45;13.86;12.62;15.44;15.72;20.51;34.53;12.8;14.37;15.15;15.15;18.53;18.53;18.87;18.87;24.61;24.61;41.44;41.44;41.44;11.91;12.14;12.76;12.51;13.58;18.11;21.7;21.53;25.74;14.3;14.57;16.3;16.3;21.74;21.74;30.89;30.89;14.54;10.51;18.33;12.82;16.46;14.96;15.86;17.45;12.61;19.76;17.96;17.96;17.96;19.03;19.03;19.03;17.83;14.8;17.14;15.6;15.42;11.53;10.94;12.22;11.84;13.35;16.29;15.35;21.39;17.76;18.5;18.5;13.13;14.66;14.21;16.02;18.42;14.87;18.59;17.66;16.75;18.33;20.38;20.11;18.11;23.49;19.66;27.86;17.85;22.31;22.0;22.0;24.13;21.73;28.19;23.59;33.44;19.17;13.16;10.48;12.58;18.41;21.46;22.59;23.0;15.79;22.09;25.76;25.76;25.76;27.1;27.1;27.1;8.92;10.21;9.45;11.16;8.05;13.07;14.89;22.73;23.28;18.68;26.36;10.71;12.25;9.65;9.65;15.69;15.69;17.86;17.86;27.28;22.42;22.42;31.63;31.63;10.68;12.05;13.98;11.36;12.81;14.46;14.46;11.78;9.66;10.75;11.81;9.88;10.53;11.92;15.28;15.78;12.97;10.17;14.13;11.6;11.86;11.86;12.64;12.64;14.31;14.31;18.33;15.56;15.56;12.2;12.2;11.37;7.33;7.52;10.62;11.64;15.28;13.64;8.8;13.96;13.96;18.34;6.76;7.26;14.27;6.29;10.31;8.12;8.71;12.38;12.38;12.38;8.01;10.53;9.14;11.87;11.98;15.25;14.18;14.46;9.62;12.63;14.38;14.38;18.3;17.02;17.02;17.02;17.35;17.35;17.35;21.25;26.18;32.63;28.26;23.23;25.96;31.44;25.51;31.41;27.87;31.16;31.16;31.16;37.73;37.73;37.73;46.44;40.33;43.51;33.23;44.87;64.21;52.13;55.73;48.4;53.84;77.05;77.05;77.05;62.56;62.56;62.56;26.55;26.84;31.85;25.91;25.44;24.48;25.62;22.91;23.86;21.97;21.84;16.7;19.59;15.4;31.86;32.21;30.53;30.53;30.74;28.63;26.21;20.04;23.51;18.49;34.96;39.77;36.18;40.09;38.2;46.55;64.4;63.96;59.2;41.95;47.72;45.84;45.84;55.86;55.86;71.03;71.03;36.01;33.74;31.1;29.33;43.21;40.49;40.49;22.16;22.04;34.14;21.38;23.31;22.28;22.38;29.31;29.06;26.59;26.45;27.97;27.97;26.74;26.74;26.86;26.86;35.17;35.17;34.88;34.88;34.88;18.86;17.29;15.26;17.16;14.62;18.96;22.63;20.75;17.54;17.54;22.75;10.06;10.87;15.17;11.45;12.18;12.38;12.85;12.73;12.68;8.87;10.83;8.84;12.08;13.05;14.62;14.62;15.42;15.27;15.22;10.64;10.61;14.89;15.14;19.09;15.25;17.87;18.17;18.17;13.2;15.96;13.13;16.34;14.33;14.67;18.38;15.06;23.49;15.84;19.15;17.2;17.2;17.61;17.61;28.19;28.19;13.43;11.55;14.33;14.27;12.16;13.22;25.01;10.72;16.12;13.86;14.59;14.59;15.87;30.01;30.01;30.01;12.87;12.87;12.87;13.38;12.7;14.42;11.38;11.95;10.38;11.43;15.24;14.34;14.34;12.45;12.45;13.71;13.71;11.69;11.5;9.33;13.62;13.92;16.96;22.16;28.83;25.06;14.03;13.8;16.7;16.7;20.35;20.35;26.6;26.6;34.6;34.6;30.08;30.08;30.08;9.12;8.95;12.83;11.03;10.73;10.9;13.44;14.6;15.66;13.46;18.55;19.59;10.95;10.74;12.87;12.87;16.13;17.52;18.8;16.15;23.51;9.19;13.39;10.86;7.33;10.21;10.73;12.36;10.33;10.73;11.03;16.07;12.25;12.25;12.87;12.87;12.88;12.88;8.38;9.84;8.54;6.35;10.29;10.11;10.05;11.81;12.35;12.35;12.14;6.05;7.8;10.15;11.32;9.47;8.62;6.8;9.66;7.26;9.36;11.37;11.37;11.59;11.59;7.23;7.76;8.45;9.88;10.47;10.07;9.1;8.67;9.31;12.57;12.08;10.92;10.92;10.92;8.74;8.38;7.58;10.06;12.09;17.13;10.92;14.73;10.49;10.05;14.51;20.55;20.55;13.1;13.1;13.1;17.68;17.68;17.68;9.53;8.11;7.01;9.92;6.02;8.64;7.61;11.48;11.44;9.73;7.22;7.22;10.36;9.13;9.13;9.13;13.77;13.77;13.77;4.61;7.59;6.5;6.38;7.55;8.11;11.14;12.14;10.15;5.53;9.11;9.06;9.06;9.73;9.73;7.93;9.19;7.77;10.04;8.52;7.34;10.97;11.42;12.11;10.18;10.81;9.52;11.03;10.22;10.22;8.81;8.81;13.16;13.16;13.71;12.22;12.22;12.97;12.97;6.92;8.48;12.84;8.15;13.71;13.61;8.3;10.17;16.45;16.45;16.33;8.06;12.65;10.26;13.13;11.35;10.31;16.45;14.34;9.67;15.18;13.62;12.37;12.37;19.74;19.74;19.74;17.21;17.21;17.21;13.07;17.69;19.72;20.04;15.77;14.66;19.46;17.12;20.31;15.57;20.24;16.22;15.68;21.23;18.92;18.92;23.35;20.55;24.37;18.68;19.46;15.37;10.68;13.5;16.5;14.64;19.3;11.65;16.86;18.45;12.82;17.57;23.15;23.15;13.98;13.98;13.98;20.24;20.24;20.24;8.77;11.8;16.6;15.67;9.66;14.92;11.05;12.63;10.52;14.16;11.59;11.59;15.16;15.16;18.5;25.03;25.97;30.83;22.2;30.04;30.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 9;9;5;10;9;9;7;10;10;8;13;12;8;12;5;12;7;6;9;8;8;15;10;5;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;7;9;13;9;9;5 8;8;4;9;8;8;6;9;9;7;12;11;7;11;4;11;6;5;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;8;4 8;8;4;9;8;8;6;9;9;7;12;11;7;11;4;11;6;5;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DDL_A:MET.92-.;5DDL_A:ASP.95-.;5DDL_A:GLY.96-.;5DDL_A:GLU.98-.;5DDL_A:ASP.99-.;5DDL_A:LEU.100-.;5DDL_A:CYS.102-.;5DDL_A:LYS.103-.;5DDL_A:GLN.126-.;5DDL_B:VAL.7-.;5DDL_B:TYR.8-.;5DDL_B:PHE.9-.;5DDL_B:VAL.11-.;5DDL_B:ARG.12-.;5DDL_B:GLY.13-.;5DDL_B:ARG.14-.;5DDL_B:CYS.15-.;5DDL_B:ALA.16-.;5DDL_B:LEU.18-.;5DDL_B:VAL.34-.;5DDL_B:VAL.36-.;5DDL_B:TRP.39-.;5DDL_B:GLN.40-.;5DDL_B:GLY.42-.;5DDL_B:LYS.45-.;5DDL_B:CYS.48-.;5DDL_B:TYR.50-.;5DDL_B:GLY.51-.;5DDL_B:GLN.52-.;5DDL_B:LEU.53-.;5DDL_B:PRO.54-.;5DDL_B:LYS.55-.;5DDL_B:TYR.64-.;5DDL_B:GLN.65-.;5DDL_B:SER.66-.;5DDL_B:ASN.67-.;5DDL_B:THR.68-.;5DDL_B:ILE.69-.;5DDL_B:LEU.70-.;5DDL_B:GLU.98-.;5DDL_B:ARG.101-.;5DDL_B:CYS.102-.;5DDL_B:ILE.105-.;5DDL_B:TYR.109-.;5DDL_B:ILE.204-.;5DDL_B:ASN.205-.;5DDL_B:GLY.206-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 35.0 20.0 35.0 False 13.17;14.62;13.03;9.66;12.08;14.76;15.39;16.68;15.58;17.22;18.24;17.24;15.19;20.42;18.07;24.38;23.61;24.7;24.95;22.51;15.81;15.81;17.54;17.71;17.71;18.47;18.47;20.67;21.89;24.51;24.51;21.69;29.26;28.33;28.33 13.170000076293945;14.620000839233398;13.029999732971191;9.660000801086426;12.079999923706055;14.760000228881836;15.390000343322754;16.68000030517578;15.579999923706055;17.220001220703125;18.240001678466797;17.240001678466797;15.190000534057617;20.420000076293945;18.06999969482422;24.3799991607666;23.610000610351562;24.700000762939453;24.94999885559082;22.510000228881836;15.8100004196167;15.8100004196167;17.540000915527344;17.71000099182129;17.71000099182129;18.469999313354492;18.469999313354492;20.670000076293945;21.889999389648438;24.510000228881836;24.510000228881836;21.690000534057617;29.260000228881836;28.329999923706055;28.329999923706055 12.615000247955322;13.08500051498413;12.880000114440918;13.130000114440918;12.569999694824219;14.3100004196167;14.620000839233398;15.4399995803833;16.1200008392334;15.855000019073486;17.280000686645508;18.399999618530273;18.20500087738037;17.23000144958496;15.8100004196167;21.5;22.040000915527344;22.3799991607666;23.309999465942383;21.969999313354492;12.224999904632568;12.84000015258789;13.029999732971191;14.740000247955322;14.239999771118164;14.600000381469727;14.335000038146973;15.759999752044678;17.610000610351562;18.110000610351562;17.575000762939453;15.490000247955322;20.545000076293945;23.41999912261963;22.0 False 35.0 20.0 0.0 0.3417668342590332 2.243961334228516 1.98 0.178 0.1381 1.92 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.71 1.19 7171.0 0.956494620535361 18.5184633427294 15.75 1.98 1.98 7.400 5DDL True 0.0398999999999999 False False 5DDL_GSH_I 5ddl 2015-08-25 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.98 5ddl__1__1.A_1.B__1.H_1.I 5ddl 1 holo 57 35 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.H;1.I B;B 3;4 5ddl__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 4.600999999999999;16.156699999999997;73.5206 [S][C][C]([C@@H]([N][C]C(=O)[O])[O])[N][C]([C][C][C](C(=O)O)[N])[O] [H]OC(=O)[C]([H])([N])[C][C][C](=[O])[N][C]([H])([C][S])C(=[O])[N][C]C([O])=O 292.9742558160001 -2.46634 1.0 5.0 0.0 20.0 False False True True 9 24 14 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.L;1.M;1.H A;B;B 7;7;3 1.B_53_51;1.B_67_65;1.B_45_43;1.B_14_12;1.B_65_63;1.B_66_64;1.B_98_96;1.B_52_50;1.B_39_37 1.A_95_94;1.A_96_95;1.A_99_98;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_45_43;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_98_96;1.B_105_103;1.B_109_107 15.0 2.02 18.0 1.3 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['33.47', '74.16'] ['18.57', '33.54'] ['12.58', '12.09'] ['0.00', '0.00'] ['-33.92', '-153.12'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.19', '5.63'] ['1.45', '1.45'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'O32,C3,CA3'] ['29', '34', '303'] ['113.84', '111.28', '112.74'] ['2.33', '1.43', '3.47'] ['0.65', '2.26', '0.12'] ['-2.04', '-3.26', '2.21'] ['109.09', '106.63', '120.42'] Fail GSH -1596497 6 3H4K__G__GSH 0.733 0.313 38.55 0.5 20.0 1.0 A 604.0 G 5.0 . True 0.171;0.212;0.359;0.183;0.332;0.331;0.118;0.191;0.202;0.271;0.215;0.293;0.233;0.181;0.214;0.142;0.214;0.158;0.173;0.151;0.165;0.403;0.085;0.173 0.318;0.167;3.36;1.004;2.875;3.132;-0.283;0.521;0.556;1.871;0.531;2.125;0.55;0.471;0.906;-0.094;0.517;-0.003;0.407;-0.165;0.225;3.088;-1.088;0.219 0.909;0.908;0.747;0.877;0.91;0.745;0.906;0.929;0.859;0.83;0.881;0.84;0.866;0.881;0.914;0.959;0.9;0.9;0.872;0.781;0.873;0.725;0.937;0.889 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.3;49.04;49.53;49.63;49.02;49.16;50.19;50.83;51.29;51.29;50.82;50.9;50.97;51.05;50.81;53.79;54.44;54.85;54.94;54.52;54.62;54.47;55.31;55.72;55.99;56.0;55.72;56.03;56.28;56.51;56.7;56.69;56.5;56.4;56.3;56.94;57.22;57.32;57.33;57.31;57.58;57.79;57.59;57.75;57.64;57.81;57.73;57.43;57.54;57.59;57.64;57.53;57.73;57.32;57.22;57.09;57.07;57.25;57.21;57.23;52.61;52.91;53.16;53.21;52.88;52.75;52.62;52.63;55.36;55.33;55.24;55.24;55.33;55.42;54.94;54.94;54.87;54.88;54.98;55.11;55.38;55.58;55.47;52.24;52.29;52.3;52.37;52.32;52.31;52.4;52.14;52.28;52.18;52.06;52.05;52.22;52.41;52.84;52.87;53.02;51.95;51.82;51.69;51.68;51.85;51.92;51.91;51.5;51.34;51.25;51.28;51.32;51.31;51.29;51.12;51.04;50.89;50.85;51.04;51.08;51.14;50.78;50.6;50.46;50.38;50.6;50.53;50.48;50.5;50.56;53.0;53.37;53.72;53.77;53.3;53.27;53.12;53.14;53.15;53.11;53.14;55.33;55.77;56.09;56.13;56.36;56.64;56.83;56.87;56.62;56.73;56.56;56.95;57.05;57.29;57.38;57.37;57.31;57.58;57.55;57.72;57.67;57.63;57.81;58.21;58.82;58.85;58.87;57.66;57.69;57.78;57.74;57.67;57.55;57.59;57.87;57.98;58.12;58.12;57.97;57.88;57.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8 6;9;7;6;7;12;6;7;8;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7 6;9;7;6;7;12;6;7;8;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3H4K_A:SER.24-.;3H4K_A:LYS.25-.;3H4K_A:THR.27-.;3H4K_A:CYS.28-.;3H4K_A:PRO.29-.;3H4K_A:TYR.30-.;3H4K_A:CYS.31-.;3H4K_A:VAL.34-.;3H4K_A:LEU.50-.;3H4K_A:SER.57-.;3H4K_A:GLN.60-.;3H4K_A:ILE.69-.;3H4K_A:GLU.70-.;3H4K_A:THR.71-.;3H4K_A:VAL.72-.;3H4K_A:PRO.73-.;3H4K_A:GLN.74-.;3H4K_A:PHE.81-.;3H4K_A:GLY.83-.;3H4K_A:ASP.84-.;3H4K_A:SER.85-.;3H4K_A:GLN.86-.;3H4K_A:THR.87-.;3H4K_A:VAL.88-. 0.0 0.0 0.0 0.0 0.0 False False G . 5.0 20.0 20.0 20.0 False 38.44;38.49;38.57;38.55;38.66;38.5;38.51;38.52;38.5;38.69;38.78;38.61;38.64;38.91;39.49;38.45;38.32;38.19;38.18;38.01 38.44000244140625;38.4900016784668;38.56999969482422;38.54999923706055;38.65999984741211;38.5;38.5099983215332;38.52000045776367;38.5;38.689998626708984;38.78000259399414;38.6099967956543;38.63999938964844;38.90999984741211;39.4900016784668;38.45000076293945;38.31999969482422;38.189998626708984;38.18000030517578;38.0099983215332 51.935001373291016;52.400001525878906;56.46000099182129;56.09000015258789;57.04999923706055;51.95000076293945;52.045000076293945;51.59000015258789;51.31500053405762;51.34000015258789;51.329999923706055;51.290000915527344;51.19499969482422;51.59000015258789;51.81999969482422;51.28500175476074;51.290000915527344;51.29999923706055;51.7549991607666;51.329999923706055 False 20.0 20.0 0.0 0.179286241531372 1.7379467487335205 2.55 0.2563 0.2301 3.34 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 3.57 4738.0 1.131849339303585 35.40016583772198 33.35499954223633 2.55 2.55 2.4 3H4K True 0.0261999999999999 False False 3H4K_GSH_G 3h4k 2009-04-20 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 2.55 3h4k__1__1.A__1.G 3h4k 1 artifact 16 9 1.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.G A 5 3h4k__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 24.390499999999996;29.41635;42.70835 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 9 1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_30_type:hydrophobic_contacts;1.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 1.A_25_19;1.A_86_80;1.A_30_24;1.A_85_79;1.A_60_54;1.A_71_65;1.A_72_66 1.A_25_19;1.A_27_21;1.A_28_22;1.A_29_23;1.A_30_24;1.A_31_25;1.A_60_54;1.A_69_63;1.A_70_64;1.A_71_65;1.A_72_66;1.A_73_67;1.A_84_78;1.A_85_79;1.A_86_80;1.A_87_81 15.0 3.1 18.0 1.04 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['55', '677', '42', '367', '928', '1831', '117', '116', '1624'] ['50.45', '50.58', '57.35', '49.36', '42.40', '42.86', '66.49', '52.49', '17.49'] ['32.14', '28.92', '44.45', '15.37', '5.14', '5.25', '7.35', '11.70', '7.20'] ['9.79', '0.31', '4.49', '8.78', '21.02', '15.37', '38.48', '34.64', '0.06'] ['1.82', '1.48', '2.38', '0.27', '0.00', '0.00', '0.00', '0.00', '3.88'] ['51.71', '-128.49', '-35.98', '104.06', '-131.40', '48.55', '-131.66', '104.79', '22.98'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.01', '9.09'] ['1.41', '1.41'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.01', '0.35'] ['-2.24', '2.43'] ['119.00', '121.18'] ['HN2'] ['1.79'] ['0.48'] ['19'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1596505 14 3H4K__G__GSH 0.733 0.313 38.55 0.5 20.0 1.0 A 604.0 G 5.0 . True 0.171;0.212;0.359;0.183;0.332;0.331;0.118;0.191;0.202;0.271;0.215;0.293;0.233;0.181;0.214;0.142;0.214;0.158;0.173;0.151;0.165;0.403;0.085;0.173 0.318;0.167;3.36;1.004;2.875;3.132;-0.283;0.521;0.556;1.871;0.531;2.125;0.55;0.471;0.906;-0.094;0.517;-0.003;0.407;-0.165;0.225;3.088;-1.088;0.219 0.909;0.908;0.747;0.877;0.91;0.745;0.906;0.929;0.859;0.83;0.881;0.84;0.866;0.881;0.914;0.959;0.9;0.9;0.872;0.781;0.873;0.725;0.937;0.889 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.3;49.04;49.53;49.63;49.02;49.16;50.19;50.83;51.29;51.29;50.82;50.9;50.97;51.05;50.81;53.79;54.44;54.85;54.94;54.52;54.62;54.47;55.31;55.72;55.99;56.0;55.72;56.03;56.28;56.51;56.7;56.69;56.5;56.4;56.3;56.94;57.22;57.32;57.33;57.31;57.58;57.79;57.59;57.75;57.64;57.81;57.73;57.43;57.54;57.59;57.64;57.53;57.73;57.32;57.22;57.09;57.07;57.25;57.21;57.23;52.61;52.91;53.16;53.21;52.88;52.75;52.62;52.63;55.36;55.33;55.24;55.24;55.33;55.42;54.94;54.94;54.87;54.88;54.98;55.11;55.38;55.58;55.47;52.24;52.29;52.3;52.37;52.32;52.31;52.4;52.14;52.28;52.18;52.06;52.05;52.22;52.41;52.84;52.87;53.02;51.95;51.82;51.69;51.68;51.85;51.92;51.91;51.5;51.34;51.25;51.28;51.32;51.31;51.29;51.12;51.04;50.89;50.85;51.04;51.08;51.14;50.78;50.6;50.46;50.38;50.6;50.53;50.48;50.5;50.56;53.0;53.37;53.72;53.77;53.3;53.27;53.12;53.14;53.15;53.11;53.14;55.33;55.77;56.09;56.13;56.36;56.64;56.83;56.87;56.62;56.73;56.56;56.95;57.05;57.29;57.38;57.37;57.31;57.58;57.55;57.72;57.67;57.63;57.81;58.21;58.82;58.85;58.87;57.66;57.69;57.78;57.74;57.67;57.55;57.59;57.87;57.98;58.12;58.12;57.97;57.88;57.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;7;8;13;7;8;9;7;10;9;10;8;8;8;10;12;5;9;7;10;8;8 6;9;7;6;7;12;6;7;8;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7 6;9;7;6;7;12;6;7;8;6;9;8;9;7;7;7;9;11;4;8;6;9;7;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3H4K_A:SER.24-.;3H4K_A:LYS.25-.;3H4K_A:THR.27-.;3H4K_A:CYS.28-.;3H4K_A:PRO.29-.;3H4K_A:TYR.30-.;3H4K_A:CYS.31-.;3H4K_A:VAL.34-.;3H4K_A:LEU.50-.;3H4K_A:SER.57-.;3H4K_A:GLN.60-.;3H4K_A:ILE.69-.;3H4K_A:GLU.70-.;3H4K_A:THR.71-.;3H4K_A:VAL.72-.;3H4K_A:PRO.73-.;3H4K_A:GLN.74-.;3H4K_A:PHE.81-.;3H4K_A:GLY.83-.;3H4K_A:ASP.84-.;3H4K_A:SER.85-.;3H4K_A:GLN.86-.;3H4K_A:THR.87-.;3H4K_A:VAL.88-. 0.0 0.0 0.0 0.0 0.0 False False G . 5.0 20.0 20.0 20.0 False 38.44;38.49;38.57;38.55;38.66;38.5;38.51;38.52;38.5;38.69;38.78;38.61;38.64;38.91;39.49;38.45;38.32;38.19;38.18;38.01 38.44000244140625;38.4900016784668;38.56999969482422;38.54999923706055;38.65999984741211;38.5;38.5099983215332;38.52000045776367;38.5;38.689998626708984;38.78000259399414;38.6099967956543;38.63999938964844;38.90999984741211;39.4900016784668;38.45000076293945;38.31999969482422;38.189998626708984;38.18000030517578;38.0099983215332 51.935001373291016;52.400001525878906;56.46000099182129;56.09000015258789;57.04999923706055;51.95000076293945;52.045000076293945;51.59000015258789;51.31500053405762;51.34000015258789;51.329999923706055;51.290000915527344;51.19499969482422;51.59000015258789;51.81999969482422;51.28500175476074;51.290000915527344;51.29999923706055;51.7549991607666;51.329999923706055 False 20.0 20.0 0.0 0.179286241531372 1.7379467487335205 2.55 0.2563 0.2301 3.34 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 3.57 4738.0 1.131849339303585 35.40016583772198 33.35499954223633 2.55 2.55 2.4 3H4K True 0.0261999999999999 False False 3H4K_GSH_G 3h4k 2009-04-20 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 2.55 3h4k__1__2.A__2.G 3h4k 1 artifact 16 10 2.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.G A 5 3h4k__1__2.G 2 G GSH SMALLMOLECULE cofactor 11 98.3335;29.41635;12.55765 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 10 2.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_71_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_86_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_30_type:hydrophobic_contacts;2.A_25_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.A A 1 598 CATH__3.30.390.30,CATH__3.50.50.60,CATH__3.40.30.10,Pfam__PF00462,Pfam__PF07992,Pfam__PF02852,UniProt__Q962Y6 2.A_25_19;2.A_86_80;2.A_30_24;2.A_85_79;2.A_60_54;2.A_71_65;2.A_72_66 2.A_25_19;2.A_27_21;2.A_28_22;2.A_29_23;2.A_30_24;2.A_31_25;2.A_60_54;2.A_69_63;2.A_70_64;2.A_71_65;2.A_72_66;2.A_73_67;2.A_84_78;2.A_85_79;2.A_86_80;2.A_87_81 15.0 3.1 18.0 1.04 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O2,C2,N3,CA3'] ['55', '677', '42', '367', '928', '1831', '117', '116', '1624'] ['50.45', '50.58', '57.35', '49.36', '42.40', '42.86', '66.49', '52.49', '17.49'] ['32.14', '28.92', '44.45', '15.37', '5.14', '5.25', '7.35', '11.70', '7.20'] ['9.79', '0.31', '4.49', '8.78', '21.02', '15.37', '38.48', '34.64', '0.06'] ['1.82', '1.48', '2.38', '0.27', '0.00', '0.00', '0.00', '0.00', '3.88'] ['51.71', '-128.49', '-35.98', '104.06', '-131.40', '48.55', '-131.66', '104.79', '22.98'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.01', '9.09'] ['1.41', '1.41'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.01', '0.35'] ['-2.24', '2.43'] ['119.00', '121.18'] ['HN2'] ['1.79'] ['0.48'] ['19'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1599135 56 5ECN__J__GSH 0.942 0.117 11.48 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.069;0.059;0.074;0.093;0.088;0.061;0.079;0.094;0.082;0.066;0.09;0.089;0.132;0.073;0.108;0.096;0.099;0.09;0.064;0.099;0.065;0.107;0.083;0.098;0.106;0.097;0.084;0.082;0.134;0.11;0.11;0.085;0.076;0.079 -0.534;-0.701;-0.427;-0.062;-0.064;-0.557;-0.612;-0.193;-0.232;-0.581;-0.629;-0.217;0.93;-0.429;-0.347;-0.535;0.048;-0.071;-0.488;-0.417;-0.6;0.254;-0.32;0.104;0.008;-0.52;-0.17;-0.394;1.224;0.716;0.577;-0.1;-0.495;-0.801 0.967;0.972;0.966;0.979;0.95;0.969;0.971;0.959;0.957;0.965;0.954;0.945;0.951;0.954;0.963;0.951;0.937;0.938;0.981;0.949;0.975;0.939;0.953;0.953;0.953;0.935;0.937;0.975;0.899;0.928;0.93;0.958;0.958;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.34;5.96;2.0;2.77;2.18;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;3.2;4.26;2.13;2.14;2.13;2.0;2.0;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0;2.96;2.81;3.43;2.0;4.21;4.88;2.45;4.0;3.79;2.94;4.36;4.64;3.25;3.1;2.0;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;7.72;8.49;8.15;7.56;7.7;7.21;7.74;7.6;8.68;7.09;7.03;7.37;7.51;7.21;5.84;5.46;6.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;9;12;5;12;9;12;7;10;9;9;11;10;10;9;8;7;10;7;9;9;8;9;10;8;9;12;15;13;13;9;10 12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;6;9;6;8;8;7;8;9;7;8;11;14;12;12;8;9 12;7;6;8;11;4;11;8;11;6;9;8;8;10;9;9;8;7;6;9;6;8;8;7;8;9;7;8;11;14;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECN_B:TYR.16-.;5ECN_B:PRO.18-.;5ECN_B:SER.19-.;5ECN_B:MET.20-.;5ECN_B:PHE.21-.;5ECN_B:GLY.22-.;5ECN_B:ARG.24-.;5ECN_B:ASP.42-.;5ECN_B:PHE.43-.;5ECN_B:SER.44-.;5ECN_B:LYS.46-.;5ECN_B:LEU.50-.;5ECN_B:ILE.56-.;5ECN_B:HIS.57-.;5ECN_B:LYS.58-.;5ECN_B:LYS.59-.;5ECN_B:ILE.60-.;5ECN_B:PRO.61-.;5ECN_B:CYS.71-.;5ECN_B:GLU.72-.;5ECN_B:SER.73-.;5ECN_B:LEU.74-.;5ECN_B:ASN.75-.;5ECN_B:VAL.108-.;5ECN_B:ASP.109-.;5ECN_B:LYS.110-.;5ECN_B:THR.113-.;5ECN_B:ASP.114-.;5ECN_B:PHE.117-.;5ECN_B:TRP.120-.;5ECN_B:TYR.214-.;5ECN_B:TYR.218-.;5ECN_C:ASP.106-.;5ECN_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 11.24;11.33;10.36;10.45;10.26;11.08;10.48;11.5;13.03;11.08;11.93;11.85;11.57;11.15;13.45;12.66;11.0;11.58;12.67;10.98 11.239999771118164;11.329999923706055;10.360000610351562;10.449999809265137;10.260000228881836;11.079999923706055;10.479999542236328;11.5;13.029999732971191;11.079999923706055;11.929999351501465;11.850000381469727;11.569999694824219;11.15000057220459;13.449999809265137;12.660000801086426;11.0;11.579999923706055;12.670000076293945;10.979999542236328 5.450000286102295;4.9700000286102295;4.8399999141693115;4.269999980926514;5.059999942779541;4.315000057220459;5.255000114440918;6.850000381469727;7.505000114440918;4.400000095367432;4.080000042915344;3.7599998712539673;3.379999876022339;3.9049999713897705;4.495000123977661;4.080000042915344;3.0399999618530273;3.0399999618530273;3.7949999570846558;2.809999942779541 False 20.0 20.0 0.0 0.5862767696380615 8.060184955596924 1.72 0.1879 0.1688 67.48 0.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.16 0.45 18400.0 2.974965517893171 7.464927247995916 7.619999885559082 1.72 1.72 ? 5ECN True 0.0191 False True 5ECN_GSH_J 5ecn 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecn__1__1.B_1.C__1.J 5ecn 1 artifact 18 5 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.J B 6 5ecn__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -16.90575;29.67715;103.64535000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 5 1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_109_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_106_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.R B 7 1.B_73_63;1.B_59_49;1.B_21_11;1.B_109_99;1.C_106_96 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_24_14;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.C_110_100 15.0 1.62 18.0 2.26 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '42', '47', '367', '843'] ['94.35', '102.04', '87.70', '87.65', '55.89', '49.78', '63.03', '49.74'] ['36.90', '35.39', '29.97', '29.77', '14.87', '12.03', '31.97', '21.89'] ['4.70', '0.88', '0.07', '0.08', '27.86', '10.61', '1.88', '0.11'] ['1.82', '1.77', '3.19', '3.64', '0.00', '0.00', '1.09', '4.15'] ['-130.46', '48.96', '-7.21', '172.20', '-130.33', '106.17', '150.80', '-140.72'] ['CD1,N2', 'C2,N3', 'CB2,SG2'] ['1901', '1637', '136'] ['1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.01'] ['3.71', '3.32', '-2.13'] ['1.41', '1.40', '1.77'] ['CA2,N2,CD1', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['746', '85', '366', '34', '655'] ['121.65', '109.76', '116.54', '114.19', '121.37'] ['2.57', '2.06', '2.02', '1.12', '2.48'] ['0.14', '4.28', '1.29', '4.99', '0.01'] ['2.42', '-4.45', '2.98', '-7.20', '-2.32'] ['127.88', '100.58', '122.55', '106.10', '115.64'] ['C2', 'O2', 'SG2'] ['2.29', '2.02', '3.06'] ['0.62', '0.58', '0.49'] ['538', '704', '1285'] Pass GSH -1599136 57 5ECN__K__GSH 0.942 0.131 11.76 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.116;0.067;0.068;0.108;0.096;0.078;0.096;0.1;0.122;0.111;0.116;0.121;0.071;0.097;0.103;0.129;0.106;0.096;0.079;0.097;0.133;0.066;0.068;0.096;0.078;0.082;0.096;0.111;0.103;0.098;0.106;0.102 0.72;-0.646;-0.629;0.523;0.296;-0.315;-0.004;0.088;0.888;0.42;0.003;0.86;-0.485;-0.52;0.037;0.616;-0.379;-0.535;-0.487;0.071;1.018;-0.43;-0.873;-0.004;-0.505;-0.338;0.052;0.092;0.506;0.356;0.469;0.36 0.926;0.975;0.971;0.925;0.949;0.95;0.908;0.964;0.907;0.937;0.905;0.914;0.97;0.913;0.95;0.913;0.925;0.953;0.944;0.93;0.884;0.981;0.962;0.926;0.95;0.97;0.918;0.905;0.911;0.938;0.92;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;7.58;7.5;7.03;7.1;7.39;7.53;7.25;7.9;7.09;7.25;7.04;7.36;7.98;7.62;7.29;7.78;7.61;8.02;7.71;8.2;7.39;6.87;7.05;7.32;6.75;7.33;7.4;7.63;7.26;6.94;6.99;7.34;7.04;7.12;7.66;7.24;7.64;8.15;6.97;7.67;7.28;7.59;8.05;8.07;7.72;8.47;8.25;8.25;8.56;8.16;7.63;8.26;8.23;7.7;7.27;8.05;8.09;8.15;8.11;8.36;9.46;8.0;9.25;8.71;8.1;8.35;8.41;7.56;8.14;8.23;8.18;7.85;7.78;7.7;8.48;8.08;7.72;8.13;8.15;8.12;8.16;6.88;6.83;7.14;7.6;7.58;8.24;7.76;8.41;8.04;9.39;9.13;7.59;7.37;7.39;7.88;7.63;7.74;7.9;7.12;7.28;7.8;6.56;7.37;6.9;8.64;8.52;8.17;7.57;7.87;8.16;8.51;7.87;7.92;7.11;7.6;8.03;7.76;8.25;7.87;7.86;8.05;8.13;7.99;8.08;7.85;7.33;7.4;7.12;6.94;7.16;6.49;6.78;7.17;7.3;7.54;7.87;8.36;8.01;9.2;9.4;8.76;9.8;7.72;8.31;8.74;8.57;8.05;8.26;7.95;7.46;8.95;8.4;8.46;7.96;8.5;8.23;8.26;8.79;8.2;7.34;7.95;7.86;7.46;6.95;8.79;8.13;8.46;8.41;7.27;8.47;8.53;8.54;9.4;8.72;8.72;8.36;8.45;8.58;8.89;8.2;7.81;8.33;7.62;8.17;8.32;8.34;7.39;8.0;8.14;7.65;7.2;7.39;7.42;8.32;8.53;8.07;8.22;9.57;8.66;8.81;8.18;8.51;7.58;7.71;8.1;7.6;7.9;7.9;7.64;7.6;8.04;7.94;8.45;7.6;7.46;7.61;7.49;7.38;7.45;7.85;7.77;7.91;7.99;7.35;7.89;7.74;7.74;8.18;8.37;8.45;7.67;8.55;7.88;7.56;8.09;7.91;7.96;8.35;7.97;7.86;8.17;7.88;7.22;8.41;7.93;7.93;7.37;7.37;8.69;7.47;8.42;7.85;8.13;7.79;8.72;8.53;7.62;8.1;7.68;7.83;7.72;7.44;7.5;7.75;8.85;7.76;8.14;8.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;13;15;8;7;9;12;5;12;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;15;15;13;13 11;8;8;12;14;7;6;8;11;4;11;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;14;14;12;12 11;8;8;12;14;7;6;8;11;4;11;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;14;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECN_B:PHE.103-.;5ECN_B:ASP.106-.;5ECN_C:ASP.15-.;5ECN_C:TYR.16-.;5ECN_C:TRP.17-.;5ECN_C:PRO.18-.;5ECN_C:SER.19-.;5ECN_C:MET.20-.;5ECN_C:PHE.21-.;5ECN_C:GLY.22-.;5ECN_C:ARG.24-.;5ECN_C:PHE.43-.;5ECN_C:SER.44-.;5ECN_C:LYS.46-.;5ECN_C:ASN.54-.;5ECN_C:HIS.57-.;5ECN_C:LYS.58-.;5ECN_C:LYS.59-.;5ECN_C:ILE.60-.;5ECN_C:PRO.61-.;5ECN_C:VAL.62-.;5ECN_C:CYS.71-.;5ECN_C:GLU.72-.;5ECN_C:SER.73-.;5ECN_C:LEU.74-.;5ECN_C:ASN.75-.;5ECN_C:VAL.76-.;5ECN_C:ASP.109-.;5ECN_C:TRP.120-.;5ECN_C:TRP.169-.;5ECN_C:TYR.214-.;5ECN_C:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 11.28;10.45;10.53;12.44;10.84;11.06;10.19;11.44;13.27;12.41;11.52;11.84;12.25;11.77;13.09;12.39;12.25;11.68;12.24;12.17 11.279999732971191;10.449999809265137;10.529999732971191;12.4399995803833;10.84000015258789;11.0600004196167;10.190000534057617;11.4399995803833;13.269999504089355;12.40999984741211;11.520000457763672;11.84000015258789;12.25;11.769999504089355;13.09000015258789;12.390000343322754;12.25;11.680000305175781;12.239999771118164;12.170000076293945 8.325000286102295;8.315000534057617;8.329999923706055;8.320000648498535;8.320000648498535;8.360000610351562;8.350000381469727;8.360000610351562;8.710000038146973;8.260000228881836;8.3100004196167;8.40999984741211;8.329999923706055;8.059999942779541;8.059999942779541;8.260000228881836;8.585000038146973;8.300000190734863;8.380000114440918;8.119999885559082 False 20.0 20.0 0.0 0.605292558670044 8.060184955596924 1.72 0.1879 0.1688 67.48 0.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.16 0.45 18400.0 2.974965517893171 7.464927247995916 7.619999885559082 1.72 1.72 ? 5ECN True 0.0191 False True 5ECN_GSH_K 5ecn 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecn__1__1.C__1.K 5ecn 1 artifact 15 8 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.K C 6 5ecn__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 3.8408500000000005;16.78;105.5251 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 15 8 1.C_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_59_type:hydrophobic_contacts;1.C_59_type:hydrophobic_contacts;1.C_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_57_type:water_bridges__donortype:N3__acceptortype:N2__protisdon:False;1.C_24_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.S C 7 1.C_24_14;1.C_73_63;1.C_57_47;1.C_60_50;1.C_59_49 1.C_16_6;1.C_18_8;1.C_19_9;1.C_21_11;1.C_24_14;1.C_43_33;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.45 18.0 1.75 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '47', '3406', '3314', '117', '116'] ['63.82', '45.10', '109.23', '108.99', '55.71', '57.85'] ['24.93', '22.04', '53.23', '53.01', '6.33', '5.81'] ['12.71', '2.58', '0.21', '0.11', '39.79', '46.59'] ['0.00', '2.13', '1.44', '1.63', '0.00', '0.00'] ['-145.47', '92.98', '0.67', '179.06', '-120.30', '116.73'] ['O12,C1', 'CD1,N2', 'C2,N3'] ['7199', '1901', '1637'] ['1.30', '1.34', '1.33'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.11', '3.00', '2.82'] ['1.23', '1.40', '1.39'] ['CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['366', '1637', '34', '655', '303'] ['116.54', '122.99', '114.19', '121.37', '112.74'] ['2.02', '2.15', '1.12', '2.48', '3.47'] ['1.68', '0.19', '2.40', '0.90', '0.04'] ['3.28', '-2.91', '-4.90', '-3.24', '2.56'] ['123.16', '116.74', '108.69', '113.35', '121.64'] ['HG12'] ['1.81'] ['0.62'] ['554'] Pass GSH -1599137 58 5ECN__O__GSH 0.938 0.104 11.66 1.0 20.0 1.0 E 301.0 O 6.0 . True 0.074;0.088;0.083;0.073;0.056;0.104;0.082;0.097;0.108;0.084;0.103;0.072;0.055;0.06;0.072;0.08;0.075;0.117;0.111;0.089;0.098;0.099;0.084;0.104;0.075;0.068;0.081;0.109;0.097;0.058;0.064;0.092;0.094;0.126;0.094;0.103;0.089;0.086 -0.61;-0.294;-0.154;-0.417;-0.773;0.174;-0.232;0.146;0.26;-0.529;0.306;-0.814;-0.989;-0.696;-0.911;-0.453;-0.463;0.529;0.28;-0.645;-0.504;0.048;-0.193;0.261;-0.167;-0.873;-0.292;0.306;-0.07;-0.94;-0.696;0.004;0.237;1.011;0.144;-0.042;-0.645;-0.692 0.973;0.933;0.959;0.96;0.977;0.975;0.963;0.973;0.983;0.955;0.966;0.954;0.975;0.973;0.965;0.957;0.97;0.953;0.944;0.95;0.944;0.964;0.954;0.941;0.986;0.974;0.958;0.929;0.949;0.981;0.96;0.961;0.923;0.947;0.944;0.963;0.927;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;4.03;3.75;2.0;2.58;4.69;3.69;7.11;4.33;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.34;5.96;2.0;2.77;2.18;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;8.14;7.55;7.82;7.69;8.1;7.41;7.58;7.48;8.55;7.66;8.58;8.49;7.15;7.46;7.91;7.66;7.48;8.09;7.97;8.27;8.2;7.34;6.93;7.08;7.32;8.75 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;8;7;9;12;5;9;12;6;10;12;7;10;9;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;13;13;9;10;10 8;8;12;7;6;8;11;4;8;11;5;9;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;12;12;8;9;9 8;8;12;7;6;8;11;4;8;11;5;9;11;6;9;8;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;12;12;8;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECN_E:LEU.14-.;5ECN_E:ASP.15-.;5ECN_E:TYR.16-.;5ECN_E:PRO.18-.;5ECN_E:SER.19-.;5ECN_E:MET.20-.;5ECN_E:PHE.21-.;5ECN_E:GLY.22-.;5ECN_E:MET.23-.;5ECN_E:ARG.24-.;5ECN_E:ALA.25-.;5ECN_E:GLU.41-.;5ECN_E:PHE.43-.;5ECN_E:SER.44-.;5ECN_E:LYS.46-.;5ECN_E:LEU.50-.;5ECN_E:ASN.54-.;5ECN_E:ILE.56-.;5ECN_E:HIS.57-.;5ECN_E:LYS.58-.;5ECN_E:LYS.59-.;5ECN_E:ILE.60-.;5ECN_E:PRO.61-.;5ECN_E:VAL.62-.;5ECN_E:CYS.71-.;5ECN_E:GLU.72-.;5ECN_E:SER.73-.;5ECN_E:LEU.74-.;5ECN_E:ASN.75-.;5ECN_E:VAL.76-.;5ECN_E:ASP.109-.;5ECN_E:THR.113-.;5ECN_E:TRP.120-.;5ECN_E:TYR.214-.;5ECN_E:TYR.218-.;5ECN_F:ASP.106-.;5ECN_F:LYS.110-.;5ECN_F:LYS.111-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 11.35;11.09;11.17;13.71;10.63;11.1;10.92;10.63;11.57;11.14;12.62;11.9;12.6;11.85;13.62;11.51;10.72;11.14;12.58;11.29 11.350000381469727;11.09000015258789;11.170000076293945;13.710000038146973;10.630000114440918;11.100000381469727;10.920000076293945;10.630000114440918;11.569999694824219;11.140000343322754;12.620000839233398;11.899999618530273;12.600000381469727;11.850000381469727;13.620000839233398;11.510000228881836;10.720000267028809;11.140000343322754;12.579999923706055;11.289999961853027 5.159999847412109;4.269999980926514;3.930000066757202;4.315000057220459;3.9200000762939453;4.590000152587891;3.9200000762939453;3.9200000762939453;3.8949999809265137;4.495000123977661;4.8450000286102295;4.495000123977661;4.050000071525574;4.615000009536743;3.930000066757202;3.930000066757202;3.059999942779541;3.059999942779541;3.259999990463257;2.7549999952316284 False 20.0 20.0 0.0 0.7055187225341797 8.060184955596924 1.72 0.1879 0.1688 67.48 0.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.16 0.45 18400.0 2.974965517893171 7.464927247995916 7.619999885559082 1.72 1.72 ? 5ECN True 0.0191 False True 5ECN_GSH_O 5ecn 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecn__2__1.E_1.F__1.O 5ecn 2 artifact 20 10 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.O E 6 5ecn__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 -3.7735;20.167350000000003;201.39625000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 10 1.E_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_73_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.E_59_type:hydrophobic_contacts;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.F_110_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.U;1.V E;F 7;7 1.E_58_48;1.E_73_63;1.E_59_49;1.E_24_14;1.E_60_50;1.F_110_100 1.E_16_6;1.E_18_8;1.E_19_9;1.E_20_10;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_46_36;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96;1.F_110_100 15.0 1.43 18.0 1.25 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CB2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '257', '3406', '3314', '117', '285', '285'] ['44.07', '57.25', '56.66', '79.65', '53.40', '52.90', '102.90', '50.86', '50.41'] ['15.56', '14.36', '13.47', '34.34', '20.57', '19.43', '17.10', '33.24', '33.07'] ['10.93', '28.39', '0.96', '1.00', '0.38', '0.35', '0.10', '2.72', '3.49'] ['0.00', '0.00', '0.27', '0.39', '2.41', '2.38', '2.56', '2.11', '1.40'] ['-107.77', '126.81', '-129.44', '-47.08', '-88.89', '89.23', '170.04', '46.34', '-134.62'] ['O12,C1', 'CD1,N2', 'CA2,N2', 'C2,N3'] ['7199', '1901', '6970', '1637'] ['1.30', '1.34', '1.45', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.30', '2.79', '-2.02', '2.86'] ['1.23', '1.40', '1.41', '1.39'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'O32,C3,CA3'] ['29', '372', '471', '303'] ['113.84', '113.04', '115.83', '112.74'] ['2.33', '2.23', '1.73', '3.47'] ['0.73', '0.01', '0.01', '0.01'] ['-2.07', '2.27', '-2.01', '2.06'] ['109.00', '118.11', '112.34', '119.91'] ['HG12', 'HA31', 'O32', 'O12', 'OE1', 'HB22'] ['1.76', '2.04', '2.20', '2.17', '2.17', '2.17'] ['0.68', '0.58', '0.49', '0.44', '0.43', '0.43'] ['372', '699', '1226', '1629', '1749', '1749'] Pass GSH -1599138 59 5ECN__P__GSH 0.956 0.123 12.09 1.0 20.0 1.0 F 301.0 P 6.0 . True 0.094;0.069;0.084;0.13;0.097;0.086;0.117;0.13;0.081;0.083;0.111;0.149;0.126;0.072;0.089;0.133;0.083;0.102;0.118;0.128;0.072;0.097;0.144;0.09;0.076;0.14;0.071;0.093;0.095;0.105;0.095;0.093;0.1 0.104;-0.612;-0.361;1.119;0.326;-0.152;0.4;0.732;-0.261;-0.127;-0.08;1.644;0.573;-0.911;-0.131;0.044;-0.739;0.128;0.498;0.888;-0.254;-0.446;0.919;-0.191;-0.445;1.201;-0.579;0.026;0.266;0.412;0.266;0.117;0.306 0.945;0.968;0.96;0.941;0.914;0.961;0.889;0.941;0.948;0.973;0.933;0.923;0.884;0.961;0.95;0.913;0.959;0.896;0.915;0.901;0.984;0.939;0.884;0.943;0.96;0.947;0.967;0.928;0.921;0.955;0.936;0.937;0.937 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;7.09;7.0;7.16;7.33;7.11;7.07;7.46;7.4;6.99;7.29;7.13;7.49;6.51;6.72;6.72;6.81;7.14;7.18;7.22;7.62;7.52;7.71;8.05;7.78;7.51;8.54;7.54;7.66;7.53;7.78;7.48;7.52;7.92;7.42;7.57;8.06;7.71;7.93;7.33;6.97;7.14;7.58;7.73;7.79;7.6;7.99;7.99;8.04;7.94;7.57;8.01;7.82;7.83;8.74;7.24;8.14;7.92;7.71;7.8;8.46;8.24;8.07;8.62;8.48;8.78;8.58;7.51;7.95;7.54;7.34;7.42;6.85;7.22;7.23;6.85;7.07;7.12;7.54;7.61;7.48;7.88;7.79;7.84;7.81;7.46;7.91;8.21;7.6;9.64;8.5;9.3;8.34;8.68;8.07;8.44;8.03;8.31;9.78;7.97;6.57;6.9;7.28;7.44;6.55;6.86;6.4;7.08;8.14;7.86;7.91;7.93;8.1;7.81;7.94;7.37;7.67;7.35;7.93;7.51;7.8;7.62;7.76;7.23;7.53;7.76;7.55;8.31;8.0;7.97;8.09;7.42;8.14;9.31;9.85;9.07;7.77;6.71;7.45;7.96;7.17;7.55;6.84;7.43;7.32;6.83;7.55;8.02;6.65;7.45;7.02;8.04;7.59;7.73;8.15;7.62;6.77;8.06;8.35;8.01;8.78;8.34;7.58;8.02;7.42;8.32;8.69;8.36;8.33;8.62;7.75;8.05;8.09;8.37;7.73;7.6;7.89;8.42;7.86;8.19;7.85;7.48;7.83;7.26;7.21;6.08;7.77;7.68;7.65;7.69;7.71;7.9;7.64;7.96;7.36;7.27;7.14;6.86;7.14;7.47;5.68;7.34;7.46;7.59;8.05;7.77;7.55;7.5;7.87;8.32;7.84;8.57;8.08;8.16;7.88;8.19;8.43;8.1;7.45;7.05;7.69;7.27;7.8;7.47;7.55;7.57;7.56;6.55;7.13;7.42;7.85;7.62;7.36;7.63;7.69;7.69;7.73;7.22;7.59;7.59;8.71;8.2;7.34;7.67;7.37;7.29;7.49;7.94;7.83;8.0;7.56;8.66;8.37;8.34;8.33;8.29;7.8;7.68;7.96;7.79;7.41;8.32;8.44;7.65;7.87;8.28;7.47;7.16;7.9;8.37;8.11;8.23;8.37;8.26;9.3;7.22;8.42;8.46;7.76;7.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;13;15;8;7;9;12;5;12;12;7;10;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;12;15;13;13 11;8;8;12;14;7;6;8;11;4;11;11;6;9;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12 11;8;8;12;14;7;6;8;11;4;11;11;6;9;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECN_E:PHE.103-.;5ECN_E:ASP.106-.;5ECN_F:ASP.15-.;5ECN_F:TYR.16-.;5ECN_F:TRP.17-.;5ECN_F:PRO.18-.;5ECN_F:SER.19-.;5ECN_F:MET.20-.;5ECN_F:PHE.21-.;5ECN_F:GLY.22-.;5ECN_F:ARG.24-.;5ECN_F:PHE.43-.;5ECN_F:SER.44-.;5ECN_F:LYS.46-.;5ECN_F:HIS.57-.;5ECN_F:LYS.58-.;5ECN_F:LYS.59-.;5ECN_F:ILE.60-.;5ECN_F:PRO.61-.;5ECN_F:VAL.62-.;5ECN_F:CYS.71-.;5ECN_F:GLU.72-.;5ECN_F:SER.73-.;5ECN_F:LEU.74-.;5ECN_F:ASN.75-.;5ECN_F:VAL.76-.;5ECN_F:ASP.109-.;5ECN_F:THR.113-.;5ECN_F:TRP.120-.;5ECN_F:PHE.166-.;5ECN_F:TRP.169-.;5ECN_F:TYR.214-.;5ECN_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False P . 6.0 20.0 20.0 0.0 False 10.94;12.24;11.35;12.07;11.26;11.64;11.14;11.08;12.62;12.0;12.84;12.04;12.93;12.4;13.79;13.36;12.89;11.66;11.4;12.07 10.9399995803833;12.239999771118164;11.350000381469727;12.069999694824219;11.260000228881836;11.640000343322754;11.140000343322754;11.079999923706055;12.620000839233398;12.0;12.84000015258789;12.039999961853027;12.929999351501465;12.399999618530273;13.789999961853027;13.360000610351562;12.890000343322754;11.660000801086426;11.399999618530273;12.069999694824219 8.09000015258789;8.140000343322754;7.990000247955322;7.980000257492065;7.950000286102295;8.190000534057617;8.264999866485596;8.444999694824219;9.069999694824219;8.34000015258789;8.239999771118164;8.3100004196167;8.140000343322754;7.990000247955322;7.950000286102295;8.620000839233398;8.989999771118164;8.289999961853027;7.985000133514404;8.5 False 20.0 20.0 0.0 0.5997872352600098 8.060184955596924 1.72 0.1879 0.1688 67.48 0.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.16 0.45 18400.0 2.974965517893171 7.464927247995916 7.619999885559082 1.72 1.72 ? 5ECN True 0.0191 False True 5ECN_GSH_P 5ecn 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.72 5ecn__2__1.F__1.P 5ecn 2 artifact 20 4 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.P F 6 5ecn__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 16.308699999999998;7.80735;202.9186 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 20 4 1.F_59_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.F_59_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_21_type:hydrophobic_contacts 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.U;1.V E;F 7;7 1.F_59_49;1.F_21_11;1.F_73_63 1.E_106_96;1.F_16_6;1.F_18_8;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99;1.F_169_159;1.F_214_204;1.F_218_208 15.0 1.35 18.0 2.0 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '367', '117', '116', '285', '285'] ['85.99', '92.13', '59.52', '33.84', '67.22', '107.48', '107.66'] ['25.73', '25.41', '21.44', '9.53', '20.05', '39.87', '40.58'] ['19.52', '5.27', '7.84', '16.74', '27.58', '7.26', '6.05'] ['0.00', '0.30', '0.27', '0.00', '0.00', '1.05', '1.40'] ['115.63', '-63.99', '139.07', '-97.25', '137.63', '137.30', '-42.64'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.44', '3.06'] ['1.41', '1.40'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '471', '1899', '746', '3342', '34', '85', '1637', '34', '241'] ['113.04', '115.83', '122.95', '121.65', '111.16', '111.28', '109.76', '122.99', '114.19', '113.06'] ['2.23', '1.73', '1.69', '2.57', '2.72', '1.43', '2.06', '2.15', '1.12', '3.08'] ['0.03', '0.61', '0.01', '0.02', '0.07', '0.49', '2.87', '0.00', '0.69', '1.40'] ['3.27', '-3.05', '2.15', '2.66', '2.49', '-2.02', '-3.77', '-2.05', '-2.15', '-2.65'] ['120.34', '110.55', '126.59', '128.49', '117.93', '108.40', '102.00', '118.59', '111.78', '104.90'] ['SG2', 'HB13', 'HB13'] ['2.52', '2.27', '1.78'] ['0.49', '0.48', '0.47'] ['1269', '1289', '1445'] Pass GSH -1599144 65 5ECO__J__GSH 0.934 0.095 6.66 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.112;0.217;0.099;0.127;0.111;0.143;0.158;0.117;0.166;0.134;0.135;0.093;0.158;0.108;0.13;0.127;0.109;0.146;0.138;0.139;0.162;0.124;0.136;0.104;0.145;0.083;0.133;0.131;0.125;0.14;0.158;0.089;0.173;0.092;0.145 -0.11;2.617;-0.118;0.321;0.046;0.879;0.998;-0.226;1.413;0.446;-0.162;-0.43;0.717;-0.03;-0.234;-0.278;-0.068;0.762;0.662;1.173;0.292;0.267;0.532;-0.177;0.818;-0.573;-0.191;0.499;0.634;0.81;1.461;-0.319;1.575;-0.429;-0.016 0.894;0.728;0.935;0.899;0.944;0.89;0.851;0.887;0.868;0.908;0.879;0.952;0.766;0.896;0.894;0.893;0.897;0.885;0.89;0.948;0.876;0.892;0.933;0.939;0.897;0.938;0.87;0.848;0.88;0.918;0.853;0.909;0.926;0.922;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.78;7.89;6.54;5.82;4.17;4.26;6.33;4.99;8.72;5.61;3.84;3.41;4.11;5.35;8.63;4.84;7.46;7.57;4.89;4.45;6.39;3.46;3.21;11.0;7.2;5.1;7.18;9.4;7.45;5.42;7.55;3.97;5.17;6.6;5.2;4.58;7.59;5.52;4.39;5.97;6.08;5.11;3.54;3.76;4.67;3.53;3.32;6.8;3.53;2.0;2.19;5.24;5.57;6.87;10.2;9.97;8.54;7.82;11.65;8.49;6.26;4.87;3.94;3.99;6.73;3.22;8.28;4.32;2.33;4.06;4.67;2.64;4.63;6.63;5.72;5.86;6.11;7.12;6.28;3.66;2.69;8.29;2.33;3.45;5.42;8.03;8.31;13.9;4.34;2.32;2.0;2.0;2.0;5.91;7.01;7.61;7.18;6.48;5.76;7.06;4.78;9.95;4.96;8.06;8.06;3.86;3.8;16.13;5.97;4.65;3.17;5.26;5.58;5.7;5.01;4.61;2.95;4.44;7.02;8.12;4.65;2.22;5.67;5.6;3.17;2.35;2.0;2.0;3.64;4.48;5.13;4.47;7.66;4.07;7.92;8.07;12.13;3.35;4.79;5.12;5.44;5.6;5.66;7.72;4.54;6.43;5.65;5.21;8.77;4.04;6.04;4.63;6.48;3.91;4.27;6.84;4.78;3.19;4.21;4.03;4.11;5.31;3.25;3.21;4.24;5.79;8.95;8.75;8.06;13.58;3.87;4.97;9.68;2.78;5.68;6.8;4.75;6.49;3.72;3.6;3.98;5.58;6.24;4.52;5.29;3.62;2.88;4.55;5.76;8.16;6.15;4.8;7.58;8.28;2.24;5.24;6.72;6.15;4.81;5.3;10.21;4.7;5.93;7.57;7.6;7.31;7.0;5.36;7.36;4.93;11.28;5.55;6.87;6.72;6.08;5.54;5.84;2.0;2.0;2.67;4.72;3.19;3.1;3.82;4.52;4.2;3.06;5.32;5.75;5.6;7.33;5.66;5.2;4.95;5.79;4.62;3.24;6.51;3.21;5.81;4.16;5.43;6.2;5.6;7.33;2.84;3.61;3.23;4.38;2.98;4.95;3.01;7.91;3.72;5.0;5.88;4.32;6.37;4.33;3.34;5.46;6.4;3.36;2.88;8.75;3.59;9.71;10.76;7.58;7.34;10.04;7.55;9.83;11.37;11.42;4.04;6.03;4.28;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;8;7;9;12;5;12;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;12;15;13;12;9;10 8;12;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;11;14;12;11;8;9 8;12;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;11;14;12;11;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECO_B:ASP.15-.;5ECO_B:TYR.16-.;5ECO_B:PRO.18-.;5ECO_B:SER.19-.;5ECO_B:MET.20-.;5ECO_B:PHE.21-.;5ECO_B:GLY.22-.;5ECO_B:ARG.24-.;5ECO_B:PHE.43-.;5ECO_B:SER.44-.;5ECO_B:LYS.46-.;5ECO_B:LEU.50-.;5ECO_B:ASN.54-.;5ECO_B:HIS.57-.;5ECO_B:LYS.58-.;5ECO_B:LYS.59-.;5ECO_B:ILE.60-.;5ECO_B:PRO.61-.;5ECO_B:VAL.62-.;5ECO_B:CYS.71-.;5ECO_B:GLU.72-.;5ECO_B:SER.73-.;5ECO_B:LEU.74-.;5ECO_B:ASN.75-.;5ECO_B:VAL.76-.;5ECO_B:ASP.109-.;5ECO_B:LYS.110-.;5ECO_B:THR.113-.;5ECO_B:TRP.120-.;5ECO_B:PHE.166-.;5ECO_B:TRP.169-.;5ECO_B:TYR.218-.;5ECO_C:PHE.103-.;5ECO_C:ASP.106-.;5ECO_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 2.23;3.0;2.05;3.34;2.96;4.81;4.51;5.43;15.12;4.38;5.16;6.45;6.64;7.31;12.62;9.56;7.1;9.33;14.66;6.45 2.2300000190734863;3.0;2.049999952316284;3.3399999141693115;2.9600000381469727;4.810000419616699;4.510000228881836;5.430000305175781;15.120000839233398;4.380000114440918;5.159999847412109;6.450000286102295;6.639999866485596;7.310000419616699;12.620000839233398;9.5600004196167;7.099999904632568;9.329999923706055;14.660000801086426;6.450000286102295 4.75;5.010000228881836;5.144999980926514;5.110000133514404;5.224999904632568;5.010000228881836;5.144999980926514;5.144999980926514;5.065000057220459;5.305000066757202;5.204999923706055;5.170000076293945;5.2149999141693115;5.295000076293945;5.239999771118164;5.2149999141693115;5.3450000286102295;5.259999752044678;5.599999904632568;5.159999847412109 False 20.0 20.0 0.0 0.6895709037780762 6.181343078613281 1.8 0.2388 0.222 57.69 1.31 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.38 5.92 18387.0 2.914335560386488 6.884399353780346 6.269999980926514 1.8 1.8 ? 5ECO True 0.0168 False True 5ECO_GSH_J 5eco 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.8 5eco__1__1.B__1.J 5eco 1 artifact 17 7 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.J B 6 5eco__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 7.112550000000001;47.7407;-7.44885 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 17 7 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_21_type:hydrophobic_contacts 1.B B 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.Q B 7 1.B_59_49;1.B_21_11;1.B_60_50;1.B_73_63 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.C_106_96 15.0 1.55 18.0 2.43 23.0 ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.71', '-2.69', '3.03'] ['1.39', '1.40', '1.40'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '471', '34', '34'] ['113.04', '115.83', '111.28', '114.19'] ['2.23', '1.73', '1.43', '1.12'] ['0.01', '0.06', '3.33', '7.42'] ['2.16', '-2.31', '-4.02', '-9.36'] ['117.87', '111.83', '105.56', '103.67'] ['HA32'] ['2.50'] ['0.46'] ['1233'] Pass GSH -1599145 66 5ECO__K__GSH 0.927 0.097 4.89 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.11;0.133;0.108;0.138;0.137;0.11;0.169;0.115;0.111;0.117;0.114;0.131;0.136;0.117;0.09;0.123;0.103;0.133;0.158;0.103;0.09;0.129;0.093;0.121;0.179;0.144;0.124;0.096;0.142;0.129;0.172;0.142;0.142;0.079;0.094;0.117;0.141;0.136;0.125;0.145 -0.142;-0.191;-0.094;0.305;0.782;0.258;1.193;0.106;0.046;0.276;0.213;-0.009;0.068;-0.343;-0.461;0.415;-0.109;0.303;0.173;-0.206;-0.409;0.339;-0.773;-0.365;1.53;0.725;0.351;0.093;0.01;0.357;1.338;0.452;0.751;-0.636;-0.225;0.434;0.833;0.91;0.507;0.966 0.888;0.87;0.934;0.9;0.876;0.9;0.858;0.905;0.938;0.888;0.895;0.866;0.925;0.891;0.929;0.86;0.916;0.921;0.847;0.924;0.926;0.949;0.909;0.905;0.821;0.86;0.893;0.958;0.85;0.922;0.817;0.823;0.865;0.949;0.93;0.861;0.939;0.882;0.87;0.868 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.47;8.59;7.74;4.0;4.11;6.0;6.89;2.99;5.55;6.87;6.72;6.08;5.54;5.84;2.0;2.0;2.67;9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;2.64;2.17;2.88;11.36;5.05;5.73;3.69;6.03;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;13;15;8;7;9;12;5;12;12;10;9;12;7;9;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;12;15;13;13 8;9;8;8;12;14;7;6;8;11;4;11;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12 8;9;8;8;12;14;7;6;8;11;4;11;11;9;8;11;6;8;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECO_B:ASP.106-.;5ECO_B:LYS.110-.;5ECO_C:LEU.14-.;5ECO_C:ASP.15-.;5ECO_C:TYR.16-.;5ECO_C:TRP.17-.;5ECO_C:PRO.18-.;5ECO_C:SER.19-.;5ECO_C:MET.20-.;5ECO_C:PHE.21-.;5ECO_C:GLY.22-.;5ECO_C:ARG.24-.;5ECO_C:ARG.26-.;5ECO_C:GLU.41-.;5ECO_C:ASP.42-.;5ECO_C:PHE.43-.;5ECO_C:SER.44-.;5ECO_C:ASN.45-.;5ECO_C:LYS.46-.;5ECO_C:LEU.50-.;5ECO_C:ASN.54-.;5ECO_C:HIS.57-.;5ECO_C:LYS.58-.;5ECO_C:LYS.59-.;5ECO_C:ILE.60-.;5ECO_C:PRO.61-.;5ECO_C:VAL.62-.;5ECO_C:CYS.71-.;5ECO_C:GLU.72-.;5ECO_C:SER.73-.;5ECO_C:LEU.74-.;5ECO_C:ASN.75-.;5ECO_C:VAL.76-.;5ECO_C:ASP.109-.;5ECO_C:THR.113-.;5ECO_C:TRP.120-.;5ECO_C:PHE.166-.;5ECO_C:TRP.169-.;5ECO_C:TYR.214-.;5ECO_C:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 3.35;3.68;5.9;6.82;6.64;3.75;7.79;4.64;4.6;5.56;4.42;3.23;5.79;6.79;6.94;2.0;2.67;4.53;6.69;2.0 3.3499999046325684;3.679999828338623;5.900000095367432;6.820000171661377;6.639999866485596;3.75;7.789999961853027;4.639999866485596;4.599999904632568;5.559999942779541;4.420000076293945;3.2300000190734863;5.789999961853027;6.789999961853027;6.940000057220459;2.0;2.669999837875366;4.53000020980835;6.690000057220459;2.0 3.6849998235702515;3.559999942779541;3.629999876022339;3.619999885559082;3.6399998664855957;3.5;3.4600000381469727;3.3749998807907104;3.679999828338623;3.2899999618530273;3.3499999046325684;3.059999942779541;3.0399999618530273;3.5199999809265137;3.6499998569488525;2.944999933242798;2.5799999237060547;2.4600000381469727;2.509999990463257;2.6249998807907104 False 20.0 20.0 0.0 0.7313449382781982 6.181343078613281 1.8 0.2388 0.222 57.69 1.31 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.38 5.92 18387.0 2.914335560386488 6.884399353780346 6.269999980926514 1.8 1.8 ? 5ECO True 0.0168 False True 5ECO_GSH_K 5eco 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.8 5eco__1__1.C__1.K 5eco 1 artifact 20 4 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.K C 6 5eco__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 27.612149999999996;34.52759999999999;-6.22315 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 20 4 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.C C 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.R C 7 1.C_60_50;1.C_73_63;1.C_21_11 1.C_16_6;1.C_18_8;1.C_19_9;1.C_21_11;1.C_24_14;1.C_43_33;1.C_44_34;1.C_46_36;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99;1.C_214_204;1.C_218_208 15.0 1.48 18.0 2.6 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '367', '117', '116', '285', '285'] ['93.58', '100.50', '64.87', '72.76', '54.89', '104.85', '104.56'] ['35.85', '33.82', '37.46', '8.61', '7.90', '36.92', '37.15'] ['6.05', '0.89', '1.23', '31.86', '40.00', '3.14', '2.58'] ['1.82', '1.62', '4.90', '0.00', '0.00', '0.70', '0.70'] ['129.10', '-51.28', '156.81', '-138.27', '110.14', '133.18', '-47.46'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.40', '-2.83', '3.01'] ['1.39', '1.39', '1.40'] ['CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['471', '3342', '34', '34'] ['115.83', '111.16', '111.28', '114.19'] ['1.73', '2.72', '1.43', '1.12'] ['0.20', '0.07', '2.00', '8.81'] ['-2.16', '-2.60', '-3.08', '-10.60'] ['112.09', '104.09', '106.90', '102.28'] Pass GSH -1599146 67 5ECO__N__GSH 0.952 0.109 9.57 1.0 20.0 1.0 E 301.0 N 6.0 . True 0.138;0.134;0.125;0.13;0.127;0.124;0.133;0.143;0.135;0.144;0.133;0.078;0.155;0.177;0.107;0.136;0.137;0.145;0.136;0.186;0.17;0.147;0.159;0.144;0.154;0.096;0.134;0.099;0.116;0.114;0.102;0.152;0.198;0.243 0.305;0.713;0.634;0.463;0.321;0.303;0.647;0.73;0.053;0.903;-0.191;-0.765;0.667;1.181;-0.569;-0.147;0.571;0.743;0.618;2.354;0.405;0.679;1.047;0.485;1.018;-0.365;0.558;-0.018;0.409;0.255;-0.072;0.528;2.155;1.41 0.822;0.905;0.862;0.835;0.899;0.923;0.896;0.889;0.921;0.84;0.869;0.952;0.772;0.796;0.892;0.857;0.85;0.841;0.908;0.904;0.868;0.844;0.881;0.854;0.821;0.93;0.87;0.907;0.879;0.876;0.906;0.829;0.851;0.659 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.01;7.25;7.38;12.6;6.92;7.0;6.7;4.72;6.79;6.14;5.71;4.54;8.08;5.94;3.32;5.72;5.14;2.59;2.62;4.13;6.51;9.83;11.34;10.78;5.18;4.28;3.84;6.02;6.47;5.44;8.54;9.55;7.69;5.98;6.96;7.36;7.28;13.1;8.77;8.54;8.17;6.34;7.39;6.15;14.15;4.93;6.05;8.57;7.06;6.68;11.21;5.71;8.33;7.62;8.43;6.43;4.99;4.92;8.9;8.22;6.06;2.96;9.09;6.85;10.03;6.04;7.02;6.43;5.78;5.07;6.88;5.88;7.83;4.97;6.29;3.44;3.5;4.91;4.13;6.6;2.48;3.73;5.59;5.61;4.06;7.36;8.19;6.54;6.0;5.35;6.7;7.29;6.56;3.78;2.58;4.21;6.21;3.45;3.04;3.55;5.87;4.49;4.97;4.55;3.92;5.05;4.05;3.53;4.0;6.6;8.52;8.12;10.65;14.22;10.31;7.72;8.86;8.13;9.84;8.07;10.26;9.4;13.35;17.26;10.33;13.96;18.2;5.61;6.71;6.23;5.84;10.9;4.73;4.96;4.83;13.33;8.21;7.68;14.4;18.07;7.21;6.04;3.44;2.82;3.85;6.01;11.08;13.7;14.52;13.52;9.7;16.26;7.73;10.62;12.25;6.96;12.67;7.63;8.47;8.8;7.95;7.87;5.79;8.85;17.18;12.34;18.2;15.73;10.77;15.05;12.77;12.78;14.77;7.58;7.16;6.1;13.77;13.07;14.98;17.01;23.24;16.05;7.48;4.51;5.66;12.04;5.14;5.27;6.71;6.0;7.21;14.39;4.84;5.73;6.66;8.04;8.42;5.32;6.32;8.13;8.87;7.22;10.25;6.8;6.91;5.92;7.28;8.09;6.32;8.12;6.4;5.61;6.41;5.76;7.15;7.23;6.16;4.64;2.0;10.08;8.96;6.69;4.38;7.69;4.86;3.47;11.06;8.34;8.72;7.33;8.79;9.85;5.92;7.58;8.66;7.29;6.81;9.69;8.03;6.68;9.97;6.31;5.37;10.67;4.31;10.71;6.25;10.87;7.79;7.38;7.1;10.2;10.87;11.66;8.52;8.69;8.77;7.86;6.4;8.63;4.89;5.5;6.25;4.85;5.87;7.51;4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.0;2.07;2.0;3.11;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;15;8;7;9;12;5;12;12;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;15;13;12;9;12;10 8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12;11;8;11;9 8;12;14;7;6;8;11;4;11;11;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;14;12;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECO_E:ASP.15-.;5ECO_E:TYR.16-.;5ECO_E:TRP.17-.;5ECO_E:PRO.18-.;5ECO_E:SER.19-.;5ECO_E:MET.20-.;5ECO_E:PHE.21-.;5ECO_E:GLY.22-.;5ECO_E:ARG.24-.;5ECO_E:PHE.43-.;5ECO_E:LYS.46-.;5ECO_E:LEU.50-.;5ECO_E:ASN.54-.;5ECO_E:HIS.57-.;5ECO_E:LYS.58-.;5ECO_E:LYS.59-.;5ECO_E:ILE.60-.;5ECO_E:PRO.61-.;5ECO_E:VAL.62-.;5ECO_E:CYS.71-.;5ECO_E:GLU.72-.;5ECO_E:SER.73-.;5ECO_E:LEU.74-.;5ECO_E:ASN.75-.;5ECO_E:VAL.76-.;5ECO_E:ASP.109-.;5ECO_E:THR.113-.;5ECO_E:TRP.120-.;5ECO_E:TRP.169-.;5ECO_E:TYR.214-.;5ECO_F:PHE.103-.;5ECO_F:ASP.106-.;5ECO_F:PHE.107-.;5ECO_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False N . 6.0 20.0 20.0 0.0 False 5.5;6.93;7.37;7.86;11.79;6.08;8.19;10.82;17.94;13.9;12.12;10.19;9.4;9.51;3.57;8.61;11.03;9.4;8.52;12.67 5.5;6.930000305175781;7.37000036239624;7.860000133514404;11.789999961853027;6.079999923706055;8.190000534057617;10.820000648498535;17.940000534057617;13.899999618530273;12.120000839233398;10.190000534057617;9.399999618530273;9.510000228881836;3.569999933242798;8.610000610351562;11.029999732971191;9.399999618530273;8.520000457763672;12.670000076293945 7.184999942779541;8.190000534057617;7.679999828338623;7.150000095367432;7.6549999713897705;7.860000133514404;7.37000036239624;7.425000190734863;7.330000162124634;7.289999961853027;7.37000036239624;7.5350000858306885;7.380000114440918;7.210000038146973;7.279999732971191;7.704999923706055;7.704999923706055;6.960000038146973;7.25;6.704999923706055 False 20.0 20.0 0.0 0.6137804985046387 6.181343078613281 1.8 0.2388 0.222 57.69 1.31 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.38 5.92 18387.0 2.914335560386488 6.884399353780346 6.269999980926514 1.8 1.8 ? 5ECO True 0.0168 False True 5ECO_GSH_N 5eco 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.8 5eco__2__1.E__1.N 5eco 2 artifact 16 10 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.N E 6 5eco__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 22.56685;38.463049999999996;88.98204999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 16 10 1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_72_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_72_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_59_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.E_59_type:hydrophobic_contacts;1.E_59_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.T E 7 1.E_59_49;1.E_60_50;1.E_73_63;1.E_72_62 1.E_16_6;1.E_19_9;1.E_20_10;1.E_21_11;1.E_24_14;1.E_43_33;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.F_106_96 15.0 1.57 18.0 2.6 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '367', '117', '116', '285', '285'] ['58.54', '86.34', '61.06', '55.94', '61.30', '52.96', '52.73'] ['17.83', '50.12', '26.06', '6.33', '9.40', '30.70', '30.25'] ['22.79', '38.73', '2.66', '40.03', '40.77', '0.09', '0.30'] ['0.00', '0.00', '0.54', '0.00', '0.00', '0.70', '0.35'] ['135.39', '9.30', '144.25', '-120.54', '124.45', '49.76', '-130.84'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.74', '-2.67', '3.12'] ['1.39', '1.40', '1.40'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '2669', '471', '34', '85', '34'] ['113.04', '122.02', '115.83', '111.28', '109.76', '114.19'] ['2.23', '1.83', '1.73', '1.43', '2.06', '1.12'] ['0.72', '0.03', '0.09', '6.10', '0.04', '5.75'] ['3.60', '2.30', '-3.35', '-5.95', '-2.40', '-7.88'] ['121.07', '126.21', '110.03', '102.80', '104.82', '105.34'] ['HA31', 'HB13', 'N3'] ['1.66', '1.88', '2.67'] ['0.75', '0.55', '0.42'] ['145', '689', '1565'] Pass GSH -1599147 68 5ECO__O__GSH 0.921 0.099 6.28 1.0 20.0 1.0 F 301.0 O 6.0 . True 0.118;0.117;0.123;0.134;0.113;0.121;0.12;0.125;0.096;0.076;0.118;0.117;0.106;0.115;0.104;0.096;0.137;0.131;0.092;0.097;0.155;0.095;0.121;0.165;0.117;0.062;0.1;0.101;0.156;0.105;0.137;0.142;0.117;0.132;0.105;0.104;0.117;0.137;0.139 -0.014;-0.424;0.242;0.241;0.232;0.294;0.195;0.323;-0.211;-0.466;-0.211;0.305;-0.499;-0.062;-0.026;-0.235;-0.132;0.421;-0.376;-0.223;0.13;-0.744;0.205;1.118;0.196;-0.761;-0.583;-0.145;0.98;-0.161;0.64;0.368;0.225;0.624;0.133;-0.026;0.434;0.782;0.828 0.865;0.886;0.879;0.916;0.89;0.909;0.898;0.941;0.938;0.975;0.892;0.933;0.892;0.896;0.924;0.92;0.842;0.885;0.95;0.936;0.828;0.927;0.92;0.82;0.944;0.984;0.907;0.916;0.857;0.921;0.936;0.818;0.939;0.856;0.898;0.925;0.911;0.863;0.839 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.18;9.77;9.65;9.69;17.49;12.83;14.74;10.13;6.19;6.43;8.59;10.26;7.12;4.92;3.68;3.11;3.14;9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.1;2.67;3.38;2.66;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;13;8;7;9;12;5;12;6;10;9;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;12;15;13;13 8;9;8;8;12;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;14;12;12 8;9;8;8;12;7;6;8;11;4;11;5;9;8;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;14;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECO_E:ASP.106-.;5ECO_E:LYS.110-.;5ECO_F:LEU.14-.;5ECO_F:ASP.15-.;5ECO_F:TYR.16-.;5ECO_F:PRO.18-.;5ECO_F:SER.19-.;5ECO_F:MET.20-.;5ECO_F:PHE.21-.;5ECO_F:GLY.22-.;5ECO_F:ARG.24-.;5ECO_F:ALA.25-.;5ECO_F:GLU.41-.;5ECO_F:ASP.42-.;5ECO_F:PHE.43-.;5ECO_F:SER.44-.;5ECO_F:LYS.46-.;5ECO_F:LEU.50-.;5ECO_F:ASN.54-.;5ECO_F:HIS.57-.;5ECO_F:LYS.58-.;5ECO_F:LYS.59-.;5ECO_F:ILE.60-.;5ECO_F:PRO.61-.;5ECO_F:VAL.62-.;5ECO_F:CYS.71-.;5ECO_F:GLU.72-.;5ECO_F:SER.73-.;5ECO_F:LEU.74-.;5ECO_F:ASN.75-.;5ECO_F:VAL.76-.;5ECO_F:ASP.109-.;5ECO_F:THR.113-.;5ECO_F:PHE.117-.;5ECO_F:TRP.120-.;5ECO_F:PHE.166-.;5ECO_F:TRP.169-.;5ECO_F:TYR.214-.;5ECO_F:TYR.218-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 10.83;4.23;7.9;6.27;10.75;6.88;7.38;4.68;3.68;6.19;5.41;5.49;5.0;4.56;10.15;6.11;7.17;4.12;3.64;5.19 10.829999923706055;4.230000019073486;7.900000095367432;6.269999980926514;10.75;6.880000114440918;7.380000114440918;4.679999828338623;3.679999828338623;6.190000057220459;5.410000324249268;5.490000247955322;5.0;4.559999942779541;10.15000057220459;6.110000133514404;7.170000076293945;4.119999885559082;3.6399998664855957;5.190000057220459 3.9600000381469727;3.930000066757202;3.879999876022339;3.679999828338623;3.879999876022339;3.8949999809265137;3.834999918937683;3.930000066757202;4.480000019073486;3.7899999618530273;3.879999876022339;3.679999828338623;3.509999990463257;3.834999918937683;3.930000066757202;3.4600000381469727;2.9200000762939453;3.0399999618530273;2.8499999046325684;3.049999952316284 False 20.0 20.0 0.0 0.6839983463287354 6.181343078613281 1.8 0.2388 0.222 57.69 1.31 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.38 5.92 18387.0 2.914335560386488 6.884399353780346 6.269999980926514 1.8 1.8 ? 5ECO True 0.0168 False True 5ECO_GSH_O 5eco 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.8 5eco__2__1.F__1.O 5eco 2 artifact 21 7 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.O F 6 5eco__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 42.324850000000005;25.21185;90.24355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 21 7 1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_73_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.F_21_type:hydrophobic_contacts;1.F_24_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.F F 2 223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF13410,UniProt__Q8L7C9 1.U F 7 1.F_74_64;1.F_24_14;1.F_73_63;1.F_21_11;1.F_60_50 1.E_106_96;1.F_16_6;1.F_18_8;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_46_36;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99;1.F_218_208 15.0 1.43 18.0 2.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '117', '116', '843', '285', '285'] ['96.01', '103.90', '55.52', '62.66', '48.11', '109.49', '109.80'] ['39.20', '37.31', '6.32', '11.64', '20.64', '42.11', '42.99'] ['1.75', '0.40', '39.58', '37.75', '0.83', '6.48', '2.70'] ['1.82', '3.69', '0.00', '0.00', '4.51', '0.70', '1.40'] ['133.41', '-46.16', '-120.09', '127.47', '-138.03', '-140.43', '39.29'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.62', '-2.66', '3.00'] ['1.39', '1.40', '1.40'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '2669', '471', '34', '34'] ['113.04', '122.02', '115.83', '111.28', '114.19'] ['2.23', '1.83', '1.73', '1.43', '1.12'] ['0.29', '0.02', '0.54', '3.13', '6.40'] ['2.94', '2.27', '-2.99', '-3.88', '-8.46'] ['119.61', '126.17', '110.65', '105.76', '104.69'] Pass GSH -1602880 0 3FR9__C__GSH 0.867 0.178 31.96 1.0 20.0 1.0 A 212.0 C 2.0 . True 0.189;0.135;0.115;0.095;0.128;0.162;0.134;0.188;0.162;0.15;0.123;0.126;0.141;0.122;0.16;0.173;0.189;0.186;0.222;0.16;0.126;0.215;0.176;0.117;0.19;0.173;0.156;0.316;0.223;0.114;0.091;0.103;0.118;0.175;0.154;0.136;0.126;0.132;0.16 0.636;-0.313;-0.724;-0.87;-0.254;-0.452;-0.238;0.37;0.064;-0.137;-0.59;-0.539;-0.713;-0.606;-0.357;-0.041;0.487;0.594;0.938;0.183;-0.68;1.002;0.0;-0.514;0.403;0.248;-0.272;2.416;1.085;-0.647;-0.818;-0.622;-0.63;0.152;-0.551;-0.774;-0.419;-0.366;nan 0.946;0.967;0.961;0.962;0.94;0.909;0.937;0.978;0.934;0.912;0.954;0.941;0.854;0.964;0.859;0.937;0.929;0.963;0.932;0.944;0.951;0.901;0.865;0.98;0.942;0.921;0.898;0.908;0.824;0.963;0.959;0.968;0.951;0.952;0.944;0.942;0.956;0.938;0.992 1.0;1.0;1.0;1.0;1.0;0.8333333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.73;24.25;23.89;23.73;24.2;24.21;24.05;24.22;24.09;24.26;24.19;24.68;23.51;23.14;23.08;22.9;22.91;22.48;22.1;21.96;22.05;21.78;22.01;22.47;23.07;23.1;23.24;23.05;23.04;23.02;22.86;23.01;23.12;23.02;22.87;23.87;23.92;24.08;24.19;23.89;23.39;23.01;22.74;22.67;22.46;22.17;21.86;21.98;22.15;22.36;22.32;22.62;22.54;21.46;21.1;20.76;20.9;20.98;19.35;19.4;19.58;19.58;19.27;18.67;19.37;17.74;30.97;31.58;32.11;32.32;31.48;31.48;31.53;31.46;31.49;31.3;31.27;34.43;34.08;33.81;33.71;34.0;34.0;33.79;33.94;33.82;33.78;33.76;32.3;31.88;31.82;31.86;31.69;31.37;31.0;31.11;30.94;30.85;30.9;30.66;30.38;30.31;30.24;30.22;30.06;29.5;29.87;29.47;29.87;29.67;30.33;30.4;30.54;30.58;30.39;30.26;30.22;30.2;30.23;23.99;23.53;23.41;23.27;23.36;23.06;22.67;22.75;22.4;22.58;22.58;23.33;23.34;23.07;23.12;23.31;23.67;23.89;24.8;24.78;22.85;22.56;22.57;22.37;22.57;22.39;22.35;22.94;21.31;22.61;22.69;22.73;22.69;22.63;22.46;22.61;22.84;22.97;23.17;23.09;22.81;22.92;22.86;23.46;23.79;24.25;24.33;23.64;23.44;23.45;22.54;23.73;23.4;23.12;23.12;23.5;22.8;22.28;22.08;21.87;22.19;21.79;21.18;21.13;21.28;21.88;21.77;21.66;21.75;21.71;22.27;21.6;21.58;21.27;21.24;21.79;22.58;24.25;24.82;24.62;21.02;20.69;20.55;20.59;20.7;20.3;20.11;20.14;20.06;20.03;19.79;19.67;19.25;20.21;20.35;20.32;20.29;20.38;20.69;20.82;20.87;21.01;20.89;20.6;21.3;21.6;21.49;21.41;21.74;22.76;24.41;25.15;25.09;33.45;33.8;34.08;34.1;33.74;33.56;33.56;33.47;34.49;34.92;35.21;35.26;34.94;34.99;34.85;35.14;35.1;35.5;35.34;22.08;22.06;21.73;21.69;21.96;22.06;22.82;21.84;20.7;20.77;20.72;20.69;20.74;20.99;20.67;20.56;20.64;20.67;20.97;21.08;21.0;21.02;21.13;21.5;22.07;22.21;21.06;21.27;21.55;21.66;21.18;20.95;20.83;20.97;24.33;24.46;24.53;24.55;24.49;24.66;25.14;25.02;25.63;24.16;23.99;23.89;23.93;24.01;24.09;24.11;24.37;24.89;23.67;23.52;23.46;23.46;23.47;23.3;23.2;23.26;23.52;23.45;23.34;23.58;23.16;23.25;23.94;24.15;24.58;24.56;23.91;23.3;22.91;22.82;23.2;22.78;23.22;23.15;20.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;. 13;13;12;6;5;10;6;9;12;12;12;12;10;12;10;10;8;8;9;6;10;7;10;6;9;12;10;9;12;9;7;5;9;9;10;10;15;13;1 12;12;11;5;4;9;5;8;11;11;11;11;9;11;9;9;7;7;8;5;9;6;9;5;8;11;9;8;11;8;6;4;8;8;9;9;14;12;1 12;12;11;5;4;9;5;8;11;11;11;11;9;11;9;9;7;7;8;5;9;6;9;5;8;11;9;8;11;8;6;4;8;8;9;9;14;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FR9_A:TYR.8-.;3FR9_A:TYR.9-.;3FR9_A:PHE.10-.;3FR9_A:ALA.12-.;3FR9_A:GLY.14-.;3FR9_A:LYS.15-.;3FR9_A:ALA.16-.;3FR9_A:ILE.19-.;3FR9_A:PHE.35-.;3FR9_A:PHE.42-.;3FR9_A:PHE.45-.;3FR9_A:PHE.48-.;3FR9_A:LYS.49-.;3FR9_A:PHE.56-.;3FR9_A:GLU.57-.;3FR9_A:GLN.58-.;3FR9_A:VAL.59-.;3FR9_A:PRO.60-.;3FR9_A:ILE.61-.;3FR9_A:ALA.70-.;3FR9_A:GLN.71-.;3FR9_A:SER.72-.;3FR9_A:GLN.73-.;3FR9_A:ALA.74-.;3FR9_A:ILE.75-.;3FR9_A:PHE.100-.;3FR9_A:GLN.104-.;3FR9_A:LEU.115-.;3FR9_A:PHE.116-.;3FR9_B:MET.98-.;3FR9_B:CYS.101-.;3FR9_B:GLY.102-.;3FR9_B:ASP.105-.;3FR9_B:ILE.106-.;3FR9_B:LYS.109-.;3FR9_B:LYS.130-.;3FR9_B:TRP.131-.;3FR9_B:TYR.134-.;3FR9_D:CL..-. 3.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 28.87;28.92;28.29;27.63;28.44;29.49;30.55;31.29;31.52;32.15;32.83;32.83;32.86;33.51;35.26;33.42;34.44;35.23;36.11;35.49 28.869998931884766;28.920000076293945;28.290000915527344;27.630001068115234;28.440000534057617;29.489999771118164;30.549999237060547;31.290000915527344;31.520000457763672;32.14999771118164;32.82999801635742;32.82999801635742;32.86000061035156;33.5099983215332;35.26000213623047;33.42000198364258;34.44000244140625;35.22999954223633;36.1099967956543;35.4900016784668 22.24000072479248;22.424999237060547;22.3799991607666;22.369998931884766;22.24000072479248;22.610000610351562;22.610000610351562;22.690000534057617;22.84000015258789;22.770000457763672;22.954999923706055;23.09500026702881;23.1200008392334;22.93000030517578;23.05500030517578;23.31999969482422;24.019999504089355;24.844999313354492;28.954999923706055;30.220001220703125 False 20.0 20.0 0.0 0.2428271770477295 0.6693716049194336 2.4 0.30 0.24 4.36 0.52 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.3 7.04 3464.0 1.5875351133854203 27.90913364611581 27.549999237060547 2.4 2.4 3FR9 True 0.06 False False 3FR9_GSH_C 3fr9 2009-01-08 dimeric X-RAY DIFFRACTION TRANSFERASE 2.4 3fr9__1__1.A__1.C 3fr9 1 artifact 18 15 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.C A 2 3fr9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -1.1566000000000003;7.147149999999998;22.6043 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 15 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_15_type:hydrophobic_contacts;1.A_15_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 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['1.41', '1.41'] ['HN11', 'HN11'] ['1.31', '2.08'] ['0.78', '0.45'] ['2', '22'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1602881 1 3FR9__E__GSH 0.904 0.166 24.4 1.0 20.0 1.0 B 212.0 E 2.0 . 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0.06 False False 3FR9_GSH_E 3fr9 2009-01-08 dimeric X-RAY DIFFRACTION TRANSFERASE 2.4 3fr9__1__1.B__1.E 3fr9 1 artifact 19 12 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.E B 2 3fr9__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 6.692399999999999;27.741750000000003;25.89065 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_15_type:hydrophobic_contacts;1.B_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037600,SCOP2B__8037598,Pfam__PF14497,Pfam__PF02798,UniProt__Q8ILQ7 1.G;1.H A;B 4;4 1.B_58_55;1.B_59_56;1.B_71_68;1.B_73_70;1.B_15_14;1.B_49_46;1.B_72_69 1.A_101_100;1.A_102_101;1.A_105_104;1.A_130_126;1.A_131_127;1.B_9_8;1.B_10_9;1.B_15_14;1.B_45_42;1.B_49_46;1.B_56_53;1.B_57_54;1.B_58_55;1.B_59_56;1.B_60_57;1.B_70_67;1.B_71_68;1.B_72_69;1.B_73_70 15.0 3.67 12.0 0.83 15.0 ['CA1,CB1,CG1,CD1', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['367', '1831', '117', '1178', '1624'] ['61.44', '16.26', '99.83', '26.81', '26.81'] ['27.20', '7.61', '16.16', '7.64', '6.52'] ['1.39', '0.43', '3.33', '0.12', '0.26'] ['0.54', '3.28', '2.56', '0.51', '0.55'] ['-145.52', '21.75', '-166.81', '-147.12', '32.45'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.91', '8.96'] ['1.41', '1.41'] ['HN11', 'HN11'] ['1.17', '1.95'] ['0.89', '0.58'] ['1', '5'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1606032 318 5ELG__C__GSH 0.941 0.094 42.03 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.07;0.061;0.069;0.065;0.079;0.085;0.084;0.1;0.086;0.089;0.107;0.077;0.157;0.201;0.078;0.1;0.096;0.101;0.13;0.055;0.07;0.09;0.062;0.067;0.089;0.092;0.105;0.079;0.098;0.091;0.103;0.086;0.101;0.102;0.096 -0.849;-1.239;-0.796;-0.686;-0.493;-0.466;-0.45;-0.489;-0.326;-0.525;-0.127;-0.787;0.858;1.309;-0.991;-0.118;-0.235;-0.02;-0.234;-1.182;-0.661;-0.404;-1.027;-0.753;-0.477;-0.306;-0.222;-0.649;-0.32;-0.327;-0.109;-0.875;-0.153;-0.642;nan 0.979;0.977;0.972;0.99;0.98;0.972;0.985;0.982;0.983;0.982;0.97;0.968;0.952;0.898;0.955;0.965;0.954;0.975;0.953;0.983;0.985;0.992;0.972;0.969;0.959;0.968;0.94;0.979;0.972;0.97;0.972;0.982;0.99;0.975;0.879 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.94;39.38;39.09;39.62;40.23;39.2;42.02;37.56;37.74;39.77;37.98;35.88;38.3;36.63;37.89;38.59;36.06;37.58;38.62;40.06;37.08;39.14;38.6;40.69;36.08;33.61;32.84;34.67;34.88;35.86;33.67;32.22;32.61;32.21;34.65;35.08;33.91;30.82;30.15;31.63;32.31;31.25;32.59;34.48;35.36;36.46;38.15;38.63;31.58;33.94;33.39;34.71;33.68;35.36;29.25;30.28;31.59;31.49;30.31;29.78;32.75;32.21;38.52;38.3;38.7;31.79;31.49;33.65;31.06;33.43;43.08;44.22;45.1;41.26;43.26;44.75;45.29;50.59;42.46;44.85;46.2;51.5;46.61;49.24;48.61;53.32;46.25;44.19;45.72;47.32;43.8;42.81;41.67;41.71;48.62;52.58;55.79;55.78;58.36;63.49;53.99;57.68;54.45;54.0;59.82;63.02;59.68;63.78;51.31;51.55;53.97;54.78;49.14;48.33;50.4;52.64;51.44;50.03;48.72;49.01;45.45;48.63;47.74;45.65;49.55;46.36;49.67;47.12;54.85;54.23;53.8;50.84;51.18;51.51;51.33;50.14;46.06;44.17;42.55;42.95;41.61;41.9;44.18;52.86;54.76;63.74;68.23;38.73;36.04;35.14;36.5;37.32;38.83;38.0;33.06;33.46;34.01;32.77;31.79;33.9;31.98;36.64;36.71;37.02;38.65;39.36;42.22;43.01;41.33;39.76;39.83;36.33;43.03;44.4;46.0;40.37;40.19;38.36;37.22;41.42;41.99;44.84;36.0;36.59;34.14;34.02;41.03;44.36;46.63;48.17;34.67;33.52;33.49;34.07;35.14;34.85;31.62;34.49;34.66;35.78;44.05;50.95;48.59;49.13;31.96;31.07;30.37;32.96;32.65;33.48;35.08;32.37;32.4;32.8;33.84;32.87;32.04;35.47;34.37;32.15;33.17;33.68;34.17;32.87;34.52;32.91;39.12;34.46;39.93;36.64;30.44;30.29;31.96;32.51;32.96;37.12;29.62;29.07;30.7;30.19;30.11;29.96;32.86;36.42;37.78;31.4;31.22;30.06;31.76;32.46;34.02;37.45;36.1;39.19;35.75;42.69;43.94;43.16;42.58;42.59;47.35;48.63;55.08;54.93;51.29;49.37;57.34;54.76;56.73;57.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;10;9;7;8;12;7;12;6;9;9;9;7;9;10;12;7;5;10;8;8;8;8;8;9;7;9;8;9;12;7;10;11;10;6 7;9;8;6;7;11;6;11;5;8;8;8;6;8;9;11;6;4;9;7;7;7;7;7;8;6;8;7;8;11;6;9;10;9;6 7;9;8;6;7;11;6;11;5;8;8;8;6;8;9;11;6;4;9;7;7;7;7;7;8;6;8;7;8;11;6;9;10;9;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ELG_A:VAL.7-.;5ELG_A:LYS.8-.;5ELG_A:ASP.19-.;5ELG_A:CYS.20-.;5ELG_A:PRO.21-.;5ELG_A:PHE.22-.;5ELG_A:SER.23-.;5ELG_A:ARG.25-.;5ELG_A:ALA.26-.;5ELG_A:ILE.42-.;5ELG_A:ASN.43-.;5ELG_A:LEU.44-.;5ELG_A:SER.45-.;5ELG_A:ASP.46-.;5ELG_A:LYS.47-.;5ELG_A:PHE.51-.;5ELG_A:SER.55-.;5ELG_A:GLY.58-.;5ELG_A:LYS.59-.;5ELG_A:VAL.60-.;5ELG_A:PRO.61-.;5ELG_A:VAL.62-.;5ELG_A:VAL.70-.;5ELG_A:THR.71-.;5ELG_A:ASP.72-.;5ELG_A:SER.73-.;5ELG_A:ASP.74-.;5ELG_A:VAL.75-.;5ELG_A:ILE.76-.;5ELG_A:PHE.103-.;5ELG_A:SER.153-.;5ELG_A:LYS.157-.;5ELG_A:HIS.160-.;5ELG_A:LYS.210-.;5ELG_B:GOL..-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 39.61;38.84;34.59;38.03;36.91;39.6;35.64;40.18;45.74;37.6;39.9;41.22;38.92;38.71;49.07;42.12;46.67;52.71;53.65;50.99 39.6099967956543;38.84000015258789;34.59000015258789;38.029998779296875;36.90999984741211;39.599998474121094;35.63999938964844;40.18000030517578;45.7400016784668;37.599998474121094;39.900001525878906;41.220001220703125;38.92000198364258;38.709999084472656;49.06999969482422;42.119998931884766;46.66999816894531;52.709999084472656;53.64999771118164;50.9900016784668 38.029998779296875;38.224998474121094;37.08000183105469;35.82000160217285;36.63999938964844;37.20000076293945;37.599998474121094;38.62999725341797;39.599998474121094;38.029998779296875;38.709999084472656;42.010000228881836;41.900001525878906;38.62999725341797;37.94499969482422;44.18000030517578;45.900001525878906;46.25;48.32999801635742;47.09000015258789 False 20.0 20.0 0.0 0.1846413612365722 0.7181329727172852 1.81 0.20 0.16 2.03 0.48 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.57 0.0 1967.0 0.9976448194909866 44.11404712376047 40.71000099182129 1.81 1.8 3.3 5ELG True 0.04 False True 5ELG_GSH_C 5elg 2015-11-04 monomeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.81 5elg__1__1.A__1.C 5elg 1 artifact 20 13 1.A A 1 221 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9FWR4-1,UniProt__Q9FWR4,UniProt__Q9FWR4-2 1.A A 1 221 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9FWR4-1,UniProt__Q9FWR4,UniProt__Q9FWR4-2 1.C A 3 5elg__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -19.726200000000002;13.5511;-14.649599999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 13 1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_72_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_22_type:hydrophobic_contacts;1.A_25_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_210_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_210_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_47_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 221 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9FWR4-1,UniProt__Q9FWR4,UniProt__Q9FWR4-2 1.A A 1 221 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9FWR4-1,UniProt__Q9FWR4,UniProt__Q9FWR4-2 1.H A 4 1.A_60_58;1.A_73_71;1.A_72_70;1.A_25_23;1.A_47_45;1.A_22_20;1.A_210_208 1.A_8_6;1.A_19_17;1.A_20_18;1.A_21_19;1.A_22_20;1.A_25_23;1.A_44_42;1.A_45_43;1.A_47_45;1.A_57_55;1.A_58_56;1.A_59_57;1.A_60_58;1.A_61_59;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_76_74;1.A_210_208 15.0 0.99 12.0 1.67 15.0 ['C3,CA3,N3,C2'] ['348'] ['39.61'] ['15.66'] ['5.22'] ['3.45'] ['-138.13'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['-2.20'] ['1.50'] ['OE1,CD1,CG1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['2669', '34', '34'] ['122.02', '111.28', '114.19'] ['1.83', '1.43', '1.12'] ['0.03', '0.17', '2.23'] ['-2.38', '2.24', '-4.75'] ['117.66', '114.47', '108.86'] ['HSG'] ['1.48'] ['0.59'] ['4'] Pass GSH -1619149 71 1MC5__I__AHE 0.927 0.207 59.26 1.0 22.0 1.0 A 404.0 I 6.0 . True 0.165;0.267;0.134;0.131;0.202;0.2;0.249;0.177;0.214;0.209;0.123;0.132;0.147;0.182;0.197;0.153;0.116;0.151;0.09;0.107;0.139;0.128;0.127;0.124;0.115;0.115;0.128;0.16;0.169;0.173;0.201;0.115;0.175;0.102;0.125;0.206;0.149;0.13;0.181;0.167;0.151;0.125;0.165;0.171;0.165;0.176;0.153;0.158;0.175;0.154;0.136;0.072;0.188 0.299;1.33;-0.513;-0.633;0.396;0.449;1.187;-0.019;0.678;0.03;-0.499;-0.601;-0.716;0.091;0.119;-0.2;-0.831;-0.577;-0.945;-1.103;-0.814;-0.839;-0.446;-0.793;-0.852;-0.606;-0.315;-0.008;-0.003;-0.125;0.286;-0.606;-0.095;-0.941;-0.608;0.561;-0.154;-0.921;0.172;0.0;-0.457;-0.473;-0.49;-0.564;-0.49;0.131;-0.428;-0.463;-0.095;-0.222;-0.327;nan;nan 0.918;0.826;0.968;0.956;0.9;0.918;0.863;0.908;0.902;0.877;0.973;0.963;0.962;0.941;0.958;0.96;0.968;0.963;0.984;0.97;0.97;0.949;0.965;0.966;0.972;0.99;0.971;0.953;0.979;0.959;0.949;0.984;0.926;0.97;0.96;0.941;0.95;0.941;0.988;0.983;0.98;0.978;0.933;0.95;0.928;0.974;0.949;0.951;0.982;0.974;0.975;0.99;0.915 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.63;43.28;43.94;44.11;42.2;47.03;45.03;47.92;47.64;46.38;51.8;58.65;61.62;61.33;62.9;63.45;47.69;46.33;46.5;45.98;45.72;43.3;45.68;46.48;46.93;48.51;48.34;45.54;44.9;42.08;43.56;51.39;52.27;52.08;51.43;54.87;57.79;58.77;58.6;58.83;58.92;58.94;57.2;50.82;49.7;49.63;49.79;48.71;47.91;46.87;62.48;63.31;63.82;62.68;63.15;64.71;65.96;67.21;66.39;65.27;65.52;65.36;64.61;68.81;69.43;69.54;70.15;69.36;69.46;69.55;68.66;68.03;66.66;67.51;69.14;69.67;69.96;70.05;69.06;65.12;63.38;62.0;62.33;35.24;36.93;37.63;36.09;37.32;37.1;36.86;36.15;36.53;36.78;39.18;39.16;37.24;36.65;42.4;46.05;46.94;46.19;46.89;36.27;37.93;37.32;36.91;39.12;43.16;45.44;44.06;45.34;44.18;44.32;44.4;36.36;35.44;35.65;35.12;35.19;34.95;33.75;38.93;35.88;35.86;35.79;36.42;34.95;36.98;35.5;30.08;31.57;32.01;33.18;31.32;32.38;34.16;30.6;32.27;31.66;33.01;32.88;30.37;30.42;27.68;31.71;33.42;34.2;35.16;34.15;32.71;27.5;35.43;35.44;35.51;36.55;34.2;34.16;36.22;37.73;34.17;33.54;35.01;34.56;32.14;35.58;38.14;42.32;44.16;44.98;47.31;44.84;33.59;33.37;34.53;31.99;32.28;32.75;32.24;30.4;31.39;35.78;37.19;38.08;38.81;40.15;39.42;38.92;39.05;40.43;42.66;43.2;42.65;43.49;43.15;44.18;43.46;38.81;37.97;37.94;38.09;38.81;38.83;40.84;38.01;28.92;30.04;31.02;30.57;30.3;30.52;30.39;31.41;30.64;30.15;29.4;29.04;29.69;30.07;28.31;29.07;28.65;26.77;30.54;32.0;29.2;33.93;31.66;31.11;30.18;30.86;29.35;27.11;27.98;27.64;28.89;28.56;27.55;23.87;26.94;30.38;33.61;35.67;35.63;36.15;37.67;38.39;38.58;37.86;37.03;36.22;39.03;40.56;40.96;38.95;40.48;42.34;44.58;46.24;45.37;42.18;48.18;49.62;48.65;47.25;50.27;52.76;47.71;47.44;46.45;47.31;44.96;44.09;42.08;40.79;46.28;49.55;52.15;53.02;54.61;22.09;21.86;22.08;22.16;20.87;20.59;20.38;21.3;22.66;24.76;24.57;22.69;24.93;24.5;24.98;25.29;25.24;25.84;26.56;27.04;25.94;28.02;26.94;26.43;27.72;28.56;28.01;40.54;41.38;41.45;43.06;41.35;38.91;41.12;40.29;40.09;39.27;38.34;33.49;33.2;32.6;31.4;34.33;35.76;36.73;38.62;40.72;36.6;36.85;35.86;35.51;38.19;40.03;43.6;49.29;52.29;52.29;53.9;34.08;31.7;30.78;31.71;32.46;33.06;32.9;28.94;28.45;27.63;26.53;27.8;28.89;29.27;28.89;29.66;28.04;28.89;26.62;27.34;28.09;28.14;26.36;23.26;25.89;22.43;25.39;27.09;27.12;26.87;25.59;27.58;26.34;26.95;28.54;29.34;28.43;28.66;31.03;33.96;28.49;27.58;27.52;27.76;27.75;41.24;52.58;53.88;54.43;52.11;50.6;48.81;48.03;47.72;49.6;47.66;48.67;46.73;44.95;44.88;44.25;43.5;43.14;40.98;44.24;45.16;44.82;44.55;50.63;46.48;45.03;47.7;48.25;46.1;45.75;45.67;44.41;43.36;44.15;41.58;44.12;43.33;41.94;40.56;39.51;35.15;38.32;40.32;38.77;41.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;11;8;9;13;8;6;9;8;10;5;11;10;13;9;8;9;9;7;10;12;10;5;13;9;5;7;5;8;8;8;5;8;6;6;7;5;10;8;6;12;5;12;10;12;8;12;10;8;8;5;1;44 6;10;7;8;12;7;5;8;7;9;4;10;9;12;8;7;8;8;6;9;11;9;4;12;8;4;6;4;7;7;7;4;7;5;5;6;4;9;7;5;11;4;11;9;11;7;11;9;7;7;4;1;44 6;10;7;8;12;7;5;8;7;9;4;10;9;12;8;7;8;8;6;9;11;9;4;12;8;4;6;4;7;7;7;4;7;5;5;6;4;9;7;5;11;4;11;9;11;7;11;9;7;7;4;1;44 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;P;L;L;L;P;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;P;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1MC5_A:CYS.45-.;1MC5_A:HIS.46-.;1MC5_A:THR.47-.;1MC5_A:ASP.48-.;1MC5_A:TYR.50-.;1MC5_A:THR.51-.;1MC5_A:ALA.55-.;1MC5_A:ASP.56-.;1MC5_A:PRO.57-.;1MC5_A:GLU.58-.;1MC5_A:GLY.59-.;1MC5_A:HIS.67-.;1MC5_A:GLU.68-.;1MC5_A:TYR.93-.;1MC5_A:ILE.94-.;1MC5_A:PRO.95-.;1MC5_A:ASN.109-.;1MC5_A:LEU.110-.;1MC5_A:CYS.111-.;1MC5_A:GLN.112-.;1MC5_A:ARG.115-.;1MC5_A:GLN.118-.;1MC5_A:GLY.119-.;1MC5_A:TYR.140-.;1MC5_A:MET.141-.;1MC5_A:GLY.173-.;1MC5_A:CYS.174-.;1MC5_A:GLY.175-.;1MC5_A:THR.178-.;1MC5_A:VAL.203-.;1MC5_A:VAL.292-.;1MC5_A:GLY.293-.;1MC5_A:VAL.294-.;1MC5_A:ALA.295-.;1MC5_A:ALA.296-.;1MC5_A:SER.297-.;1MC5_A:GLY.298-.;1MC5_A:GLU.299-.;1MC5_A:THR.317-.;1MC5_A:ALA.318-.;1MC5_A:PHE.319-.;1MC5_A:GLY.320-.;1MC5_A:ARG.369-.;1MC5_B:LYS.284-.;1MC5_B:ARG.304-.;1MC5_B:PRO.305-.;1MC5_B:PHE.306-.;1MC5_B:GLN.307-.;1MC5_B:VAL.309-.;1MC5_B:THR.310-.;1MC5_B:GLY.311-.;1MC5_D:ZN..-.;1MC5_H:NAD..-. 0.0 0.0 0.0 0.0 0.0 False False I . 6.0 22.0 22.0 0.0 False 64.73;64.11;63.35;62.69;61.78;62.22;60.4;58.04;57.1;56.15;55.91;54.79;57.32;56.85;56.89;56.19;55.63;54.93;55.07;63.34;63.65;62.59 64.72999572753906;64.11000061035156;63.349998474121094;62.689998626708984;61.78000259399414;62.220001220703125;60.400001525878906;58.040000915527344;57.099998474121094;56.14999771118164;55.90999984741211;54.790000915527344;57.31999969482422;56.849998474121094;56.88999938964844;56.189998626708984;55.62999725341797;54.93000030517578;55.06999969482422;63.34000015258789;63.64999771118164;62.59000015258789 57.790000915527344;56.51999855041504;55.889997482299805;46.15500068664551;41.76000213623047;38.35499954223633;41.94000244140625;38.93000030517578;38.31999969482422;40.44000053405762;39.119998931884766;43.29999923706055;37.86000061035156;36.27000045776367;35.04999923706055;34.154998779296875;34.97999954223633;37.029998779296875;34.755001068115234;53.57500076293945;57.045000076293945;47.25 False 22.0 22.0 0.0 0.3793108463287353 2.476489543914795 2.6 0.2490 0.197 9.65 0.27 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.98 1.34 6069.0 1.6437246988310696 35.40501733281149 33.209999084472656 2.6 2.6 5.9 1MC5 True 0.0519999999999999 False False 1MC5_AHE_I 1mc5 2002-08-05 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.6 1mc5__1__1.A_1.B__1.D_1.H_1.I 1mc5 1 holo 84 29 1.A;1.B A;B 1;1 374;374 CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766;CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766 1.A;1.B A;B 1;1 374;374 CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766;CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766 1.D;1.H;1.I A;A;A 2;5;6 1mc5__1__1.I 1 I AHE SMALLMOLECULE cofactor 13 52.831272727272726;23.603863636363634;1.3283636363636362 [O]CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])[O] 336.0865459160005 -2.0146999999999977 5.0 8.0 0.0 22.0 False False False False 6 27 8 1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_294_type:hydrophobic_contacts;1.A_115_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_115_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_306_type:hydrophobic_contacts;1.B_284_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 374;374 CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766;CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766 1.A;1.B A;B 1;1 374;374 CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766;CATH__3.90.180.10,CATH__3.40.50.720,Pfam__PF00107,Pfam__PF08240,UniProt__P11766 1.D;1.N;1.O;1.H A;A;B;A 2;7;7;5 1.B_306_304;1.B_284_282;1.A_115_113;1.A_294_292;1.A_58_56;1.A_112_110 1.A_45_43;1.A_47_45;1.A_48_46;1.A_50_48;1.A_56_54;1.A_57_55;1.A_58_56;1.A_67_65;1.A_93_91;1.A_94_92;1.A_110_108;1.A_112_110;1.A_115_113;1.A_141_139;1.A_174_172;1.A_178_176;1.A_292_290;1.A_294_292;1.A_295_293;1.A_297_295;1.A_317_315;1.A_318_316;1.A_319_317;1.B_284_282;1.B_306_304;1.B_309_307;1.B_310_308 16.0 1.68 18.0 1.25 24.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3406', '3314', '285', '285'] ['49.56', '48.77', '140.31', '139.74'] ['19.48', '20.79', '59.97', '60.41'] ['0.01', '0.15', '0.06', '0.22'] ['1.64', '1.96', '4.56', '4.91'] ['-108.22', '71.02', '-0.51', '179.62'] ['O31,C3', 'O32,C3', 'O11,C1', 'O12,C1'] ['9831', '9832', '7199', '7201'] ['1.30', '1.22', '1.30', '1.22'] ['0.03', '0.03', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.53', '3.72', '-2.66', '4.09'] ['1.22', '1.34', '1.21', '1.34'] ['CG1,CD1,N2', 'O31,C3,CA3'] ['471', '303'] ['115.83', '112.74'] ['1.73', '3.47'] ['0.13', '0.14'] ['2.44', '2.21'] ['120.07', '120.41'] ['HD21'] ['2.12'] ['0.80'] ['3'] Fail AHE -1625854 191 1Q8M__H__GSH 0.719 0.374 96.94 1.0 20.0 1.0 A 999.0 H 3.0 . True 0.147;0.151;0.197;0.146;0.173;0.126;0.131;0.126;0.154;0.148;0.121;0.133;0.212;0.382;0.148;0.121;0.16;0.13;0.182;0.167;0.14 -0.601;-0.792;0.434;-0.4;-0.275;-0.588;-1.021;-0.63;-0.535;-0.275;-0.431;-0.528;0.066;2.216;-0.491;-0.887;-0.45;-0.701;0.048;0.085;-0.481 0.963;0.97;0.977;0.974;0.966;0.978;0.96;0.969;0.952;0.966;0.945;0.979;0.916;0.828;0.944;0.965;0.956;0.962;0.925;0.981;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.47;27.94;29.77;29.95;19.2;23.77;27.59;30.26;42.11;25.79;25.41;28.04;30.98;23.42;22.18;18.57;30.16;18.2;23.83;17.48;18.62;30.2;12.7;21.96;19.66;17.53;13.83;15.65;7.48;16.18;6.79;10.07;6.15;11.0;8.68;12.23;15.14;18.53;25.72;21.91;19.72;16.68;26.11;28.13;21.19;30.16;30.16;32.49;28.17;29.46;27.43;29.78;20.13;30.2;27.28;27.04;29.38;31.57;33.15;45.59;51.25;54.0;30.79;36.66;28.21;27.7;45.88;52.54;50.13;23.6;24.19;28.44;23.4;21.23;19.0;18.64;9.11;21.16;28.87;32.91;36.66;18.69;30.38;34.13;25.56;22.44;28.48;41.15;25.82;25.66;31.32;32.21;22.27;29.04;19.81;43.75;48.16;49.31;42.64;57.64;73.17;82.54;84.94;83.78;54.45;55.76;54.21;58.72;58.32;61.22;81.31;94.11;99.89;101.1;99.73;32.54;34.74;35.14;41.55;35.4;27.21;32.87;34.23;33.33;32.36;34.91;30.96;14.74;28.97;28.02;37.59;42.6;47.81;38.55;41.38;47.06;45.76;28.9;28.07;31.08;41.54;23.5;24.82;21.71;31.29;23.74;33.24;30.88;48.68;43.56;47.41;41.75;34.73;55.71;66.95;76.13;76.95;36.62;34.35;33.16;30.48;31.53;33.5;24.0;23.7;39.94;40.62;55.48;33.41 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;6;15;10;8;10;8;9;6;7;8;10;12;8;8;9;13;9;5;9 9;9;5;14;9;7;9;7;8;5;6;7;9;11;7;7;8;12;8;4;8 9;9;5;14;9;7;9;7;8;5;6;7;9;11;7;7;8;12;8;4;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1Q8M_A:GLN.37-.;1Q8M_A:LYS.38-.;1Q8M_A:ALA.39-.;1Q8M_A:TRP.40-.;1Q8M_A:GLN.41-.;1Q8M_A:PRO.49-.;1Q8M_A:LYS.50-.;1Q8M_A:THR.51-.;1Q8M_A:LEU.52-.;1Q8M_A:ALA.53-.;1Q8M_A:CYS.54-.;1Q8M_A:THR.55-.;1Q8M_A:GLU.56-.;1Q8M_A:ARG.57-.;1Q8M_A:VAL.65-.;1Q8M_A:VAL.67-.;1Q8M_A:LEU.72-.;1Q8M_A:TYR.101-.;1Q8M_B:ASP.45-.;1Q8M_B:GLY.46-.;1Q8M_B:MET.48-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 103.06;97.82;99.57;102.66;102.23;93.42;92.71;90.27;82.9;90.43;91.63;93.43;95.36;87.62;96.24;99.38;102.71;104.42;107.97;105.03 103.05999755859375;97.81999969482422;99.56999969482422;102.65999603271484;102.22999572753906;93.41999816894531;92.70999908447266;90.2699966430664;82.9000015258789;90.43000030517578;91.62999725341797;93.43000030517578;95.36000061035156;87.6199951171875;96.23999786376953;99.3800048828125;102.70999908447266;104.41999816894531;107.97000122070312;105.02999877929688 33.40999984741211;40.619998931884766;50.12999725341797;90.2699966430664;45.73500061035156;40.8849983215332;54.01000213623047;42.1099967956543;39.94000244140625;45.880001068115234;38.904998779296875;49.71999740600586;55.76000213623047;33.32500076293945;32.209999084472656;48.994998931884766;58.31999969482422;55.73500061035156;59.77000045776367;48.420000076293945 False 20.0 20.0 0.0 0.1302344799041748 0.6808311939239502 2.6 0.25 0.2 22.45 1.05 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.6 1.65 4157.0 2.5555876831533832 38.26126295797005 33.22999954223633 2.6 2.6 4.2 1Q8M True 0.0499999999999999 False False 1Q8M_GSH_H 1q8m 2003-08-21 dimeric X-RAY DIFFRACTION IMMUNE SYSTEM RECEPTOR 5.7 2.6 1q8m__1__1.A_1.B__1.H 1q8m 1 artifact 10 5 1.A;1.B A;B 1;1 127;127 CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2;CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2 1.A;1.B A;B 1;1 127;127 CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2;CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2 1.H A 3 1q8m__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 26.090300000000003;89.26480000000001;4.7124500000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 10 5 1.A_37_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_37_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_101_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_45_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 127;127 CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2;CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2 1.A;1.B A;B 1;1 127;127 CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2;CATH__2.60.40.10,SCOP2B__8054483,Pfam__PF07686,UniProt__Q9NP99-3,UniProt__Q9NP99-1,UniProt__Q9NP99,UniProt__Q9NP99-2 1.P A 4 1.B_45_44;1.A_51_50;1.A_101_100;1.A_37_36 1.A_37_36;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_57_56;1.A_101_100;1.B_45_44;1.B_48_47 14.0 1.57 18.0 5.73 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['55', '677', '42', '367', '117', '116', '1178', '1624', '285'] ['88.26', '101.74', '46.46', '45.14', '52.15', '60.89', '43.18', '26.22', '103.09'] ['28.68', '35.08', '13.35', '28.57', '6.41', '8.76', '6.17', '6.56', '34.92'] ['15.50', '0.57', '15.48', '0.44', '36.04', '41.70', '3.88', '0.34', '0.37'] ['0.00', '1.77', '0.00', '2.45', '0.00', '0.00', '0.08', '0.74', '0.70'] ['119.66', '-49.42', '-112.32', '89.03', '-116.55', '123.52', '130.62', '-31.85', '130.42'] ['CD1,N2', 'CB2,CA2', 'O32,C3'] ['1901', '34', '9831'] ['1.34', '1.53', '1.30'] ['0.02', '0.01', '0.03'] ['0.00', '0.00', '0.00'] ['3.26', '-2.20', '-2.56'] ['1.41', '1.50', '1.22'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O31,C3,CA3', 'O32,C3,CA3'] ['31', '93', '29', '372', '2669', '471', '746', '34', '85', '34', '303', '303'] ['110.17', '110.30', '113.84', '113.04', '122.02', '115.83', '121.65', '111.28', '109.76', '114.19', '122.68', '112.74'] ['2.62', '2.38', '2.33', '2.23', '1.83', '1.73', '2.57', '1.43', '2.06', '1.12', '4.04', '3.47'] ['5.97', '29.12', '7.81', '0.77', '0.03', '5.55', '4.15', '9.08', '0.48', '10.18', '0.31', '0.90'] ['-4.45', '14.58', '-5.11', '-3.46', '8.70', '-11.25', '5.92', '-8.04', '3.38', '11.27', '-3.90', '4.65'] ['98.50', '145.02', '101.93', '105.31', '137.93', '96.32', '136.87', '99.82', '116.74', '126.87', '106.91', '128.90'] ['HB22', 'HSG', 'CB2', 'CB2', 'SG2', 'N1'] ['2.03', '1.29', '1.96', '2.79', '2.87', '2.32'] ['0.97', '0.79', '0.79', '0.63', '0.71', '0.45'] ['1', '6', '7', '30', '15', '129'] yes ['CA1'] ['PLANAR'] Fail GSH -1635598 233 4MPG__D__GSH 0.946 0.165 50.92 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.214;0.381;0.414;0.237;0.276;0.348;0.308;0.198;0.09;0.097;0.155;0.221;0.233;0.148;0.158;0.147;0.14;0.068;0.092;0.093;0.085;0.087;0.092;0.13;0.07;0.18;0.144;0.15;0.116;0.163;0.152;0.224;0.249;0.254;0.169;0.19;0.197;0.289;0.346;0.328;0.137;0.105;0.242;0.209;0.137;0.134;0.066;0.073;0.071;0.076;0.145;0.157;0.228 1.027;6.013;5.57;3.441;2.918;5.01;3.016;nan;-0.461;-0.249;0.823;1.436;2.391;0.697;0.409;0.916;0.707;-0.893;-0.452;-0.293;-0.889;-0.42;-0.376;0.398;-0.573;0.493;0.711;0.837;0.205;1.136;0.91;1.168;2.507;2.597;1.365;1.781;1.897;3.146;4.969;3.04;0.555;0.133;2.64;0.956;0.132;-0.103;-0.733;-0.862;-0.631;-0.648;0.207;nan;nan 0.929;0.985;0.997;0.965;0.986;0.987;0.967;0.972;0.97;0.974;0.972;0.97;0.967;0.957;0.983;0.981;0.954;0.97;0.958;0.976;0.943;0.942;0.954;0.956;0.982;0.964;0.978;0.982;0.983;0.944;0.973;0.971;0.976;0.968;0.955;0.956;0.968;0.988;0.986;0.955;0.966;0.98;0.939;0.967;0.94;0.964;0.988;0.97;0.956;0.981;0.941;0.901;0.865 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 50.48;46.43;54.05;47.73;51.75;48.35;54.43;54.54;52.95;46.05;51.26;47.25;38.78;53.69;59.2;59.51;62.11;49.43;49.69;41.82;44.44;43.08;45.09;45.12;39.2;43.5;45.09;49.95;40.97;47.42;44.43;44.87;44.08;44.72;39.59;40.4;36.45;41.84;37.71;42.43;41.02;42.08;42.29;38.22;38.81;39.05;45.95;44.38;44.65;50.56;42.18;46.06;39.06;42.24;42.92;62.25;60.93;52.77;39.3;37.69;43.57;46.99;43.4;40.82;61.4;55.11;47.65;46.73;42.65;53.64;52.66;49.79;48.38;46.8;45.08;41.37;43.61;48.52;51.41;60.87;39.16;40.05;45.22;44.49;49.38;52.24;44.88;46.35;49.67;47.9;42.76;43.17;40.39;40.83;41.79;46.79;50.57;51.53;48.01;49.11;48.1;45.74;50.7;48.9;50.62;55.55;48.1;47.17;46.04;50.71;62.01;53.78;52.54;47.25;50.87;49.66;49.1;45.39;46.02;54.45;56.51;58.43;54.22;51.7;49.67;53.53;55.89;62.87;59.13;62.8;51.35;48.48;52.06;48.74;46.41;46.23;47.72;54.41;43.38;41.81;41.94;40.88;49.36;47.51;50.66;45.76;45.07;43.78;48.24;44.12;47.63;52.76;42.82;45.99;46.9;48.5;41.12;45.53;46.48;52.45;50.17;44.84;47.83;50.95;51.12;51.6;51.42;50.69;53.17;51.28;46.37;48.98;47.02;54.63;49.35;44.83;55.01;52.15;53.62;47.84;51.47;58.46;51.8;49.15;45.09;50.52;48.48;45.1;44.96;52.21;62.61;52.92;49.5;54.41;41.96;46.2;47.26;40.99;44.14;46.37;44.5;62.4;60.89;63.28;62.96;40.79;40.42;43.35;43.65;42.1;45.33;46.47;47.07;41.73;43.5;46.68;43.84;47.93;46.84;50.14;41.53;45.41;50.3;53.3;53.88;51.03;52.97;55.51;55.97;55.85;53.96;60.4;51.74;56.98;55.32;53.69;56.72;51.45;54.01;45.76;46.52;49.03;49.61;44.34;49.44;49.97;43.99;49.87;52.77;48.01;44.03;44.7;46.93;49.02;53.57;46.62;46.91;46.66;48.74;51.98;53.11;52.53;52.44;50.13;53.46;54.42;57.61;51.13;50.92;47.52;67.85;56.55;48.86;48.5;57.51;56.3;57.66;51.24;58.16;55.98;59.05;57.75;56.53;60.55;46.77;46.08;45.61;42.95;47.62;48.39;47.4;42.4;46.03;47.83;50.32;43.22;46.9;45.33;54.08;38.57;38.37;45.3;49.88;45.65;49.87;44.95;44.76;48.6;41.49;52.19;41.98;40.89;38.95;41.43;43.82;49.55;42.51;41.94;37.34;39.43;39.86;41.46;34.12;38.54;43.64;40.83;42.47;40.58;38.36;48.63;41.28;46.65;57.56;63.62;53.04;49.37;53.42;58.96;93.71;58.17;52.54;46.69;51.54;45.59;43.48;47.28;43.19;46.42;48.23;44.93;52.78;44.7;50.51;48.27;44.88;46.13;41.52;41.83;45.56;43.22;39.58;43.29;48.47;50.46;50.25;46.23;65.2;39.54;36.53;40.88;41.74;45.12;41.91;41.79;40.59;44.46;42.58;44.83;47.41;55.38;58.5;43.6;45.05;48.55;39.34;42.13;39.38;38.37;39.03;40.97;36.92;39.46;41.57;43.61;42.31;46.54;52.27;45.67;44.19;53.92;62.85;54.51;91.72;66.21;53.79;67.27;64.11;63.96;63.32;78.33;57.07;59.5;60.68;78.1;73.5;77.78;84.4;64.65;61.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 10;9;5;15;11;6;9;8;9;8;7;10;8;7;12;6;8;8;9;11;10;12;9;9;5;10;9;8;8;9;8;10;7;7;6;9;9;11;6;12;9;15;9;10;10;10;6;10;6;9;12;None;3 9;8;4;14;10;5;8;7;8;7;6;9;7;6;11;5;7;7;8;10;9;11;8;8;4;9;8;7;7;8;7;9;6;6;5;8;8;10;5;11;8;14;8;9;9;9;5;9;5;8;11;11;3 9;8;4;14;10;5;8;7;8;7;6;9;7;6;11;5;7;7;8;10;9;11;8;8;4;9;8;7;7;8;7;9;6;6;5;8;8;10;5;11;8;14;8;9;9;9;5;9;5;8;11;11;3 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;None;M L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;None;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ignored'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MPG_A:GLU.119-.;4MPG_A:LEU.121-.;4MPG_A:GLY.122-.;4MPG_A:TRP.123-.;4MPG_A:HIS.124-.;4MPG_A:ALA.125-.;4MPG_A:ASP.126-.;4MPG_A:CSO.127-.;4MPG_B:ASP.30-.;4MPG_B:VAL.32-.;4MPG_B:SER.33-.;4MPG_B:GLN.34-.;4MPG_B:PRO.35-.;4MPG_B:SER.36-.;4MPG_B:ARG.37-.;4MPG_B:ALA.38-.;4MPG_B:VAL.39-.;4MPG_B:VAL.55-.;4MPG_B:LEU.57-.;4MPG_B:HIS.62-.;4MPG_B:LYS.63-.;4MPG_B:PHE.67-.;4MPG_B:ASN.71-.;4MPG_B:LEU.73-.;4MPG_B:GLY.74-.;4MPG_B:LYS.75-.;4MPG_B:LEU.76-.;4MPG_B:PRO.77-.;4MPG_B:THR.78-.;4MPG_B:LEU.86-.;4MPG_B:THR.87-.;4MPG_B:GLU.88-.;4MPG_B:SER.89-.;4MPG_B:SER.90-.;4MPG_B:ALA.91-.;4MPG_B:ILE.92-.;4MPG_B:LEU.93-.;4MPG_B:HIS.124-.;4MPG_B:ALA.125-.;4MPG_B:ARG.129-.;4MPG_B:LEU.136-.;4MPG_B:TRP.137-.;4MPG_B:MET.190-.;4MPG_B:GLU.194-.;4MPG_B:GLN.197-.;4MPG_B:GLU.253-.;4MPG_B:ALA.254-.;4MPG_B:GLN.256-.;4MPG_B:ALA.257-.;4MPG_B:MET.258-.;4MPG_B:ARG.264-.;4MPG_E:UNL..-.;4MPG_F:FMT..-. 0.0 0.0 1.0 1.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 49.31;54.4;45.85;48.65;47.17;44.07;45.33;48.42;44.71;44.28;46.27;59.55;46.13;49.44;50.33;54.78;57.11;58.57;56.89;67.24 49.30999755859375;54.400001525878906;45.849998474121094;48.64999771118164;47.16999816894531;44.06999969482422;45.32999801635742;48.42000198364258;44.709999084472656;44.28000259399414;46.27000045776367;59.54999923706055;46.12999725341797;49.44000244140625;50.32999801635742;54.78000259399414;57.1099967956543;58.56999969482422;56.88999938964844;67.23999786376953 46.96000099182129;47.96999931335449;48.46000099182129;48.510000228881836;48.64999771118164;48.05499839782715;48.260000228881836;49.1099967956543;49.6099967956543;48.099998474121094;48.599998474121094;48.62999725341797;48.450002670288086;47.639997482299805;47.5099983215332;48.62999725341797;48.42000198364258;48.4900016784668;49.47500038146973;47.729997634887695 False 20.0 20.0 0.0 0.2705399990081787 0.6827800273895264 1.95 0.2205 0.1699 3.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.26 10.34 4346.0 1.5340296018427555 61.70150540958549 57.56999969482422 1.951 1.95 2.300 4MPG True 0.0506 False False 4MPG_GSH_D 4mpg 2013-09-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.951 4mpg__1__1.A_1.B__1.D_1.E 4mpg 1 artifact 40 21 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.D;1.E B;B 2;3 4mpg__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 10.761050000000001;71.27120000000001;22.128800000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 16 1.A_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_126_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_89_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_89_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_129_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_90_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_63_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_63_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.E;1.H;1.G B;B;A 3;5;5 1.B_88_73;1.B_129_114;1.B_62_47;1.B_89_74;1.B_63_48;1.B_90_75;1.B_76_61;1.A_126_102 1.A_122_98;1.A_123_99;1.A_126_102;1.B_32_17;1.B_33_18;1.B_34_19;1.B_35_20;1.B_36_21;1.B_57_42;1.B_62_47;1.B_63_48;1.B_73_58;1.B_74_59;1.B_75_60;1.B_76_61;1.B_77_62;1.B_87_72;1.B_88_73;1.B_89_74;1.B_90_75;1.B_92_77;1.B_129_114;1.B_190_175;1.B_257_242;1.B_264_249 15.0 0.83 18.0 1.03 23.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.26'] ['-2.99'] ['110.83'] ['SG2', 'SG2'] ['3.07', '3.09'] ['0.43', '0.41'] ['20', '25'] GSH -1635600 235 4MPG__C__GSH 0.914 0.195 54.6 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.088;0.091;0.137;0.188;0.196;0.11;0.126;0.159;0.16;0.095;0.104;0.077;0.072;0.151;0.089;0.09;0.065;0.211;0.122;0.132;0.084;0.095;0.142;0.17;0.198;0.206;0.206;0.151;0.166;0.276;0.348;0.298;0.134;0.085;0.08;0.182;0.094;0.124;0.059;0.085;0.058;0.071;0.094;0.096;0.181;0.34;0.298;0.213;0.289;0.346;0.312;0.21 -0.493;-0.382;0.5;0.924;1.699;0.016;-0.087;1.161;1.151;-0.293;-0.183;-0.574;-1.079;1.065;-0.425;-0.497;-0.662;0.945;0.219;0.5;-0.421;-0.385;0.714;0.405;1.593;1.737;2.118;0.89;1.204;2.918;5.01;2.576;0.57;-0.609;-0.494;0.575;-0.536;-0.244;-0.876;-0.675;-0.896;-0.747;-0.407;-0.551;0.561;5.096;3.498;2.84;3.146;4.969;3.08;nan 0.947;0.979;0.981;0.988;0.928;0.982;0.972;0.983;0.981;0.987;0.961;0.988;0.951;0.96;0.942;0.966;0.984;0.942;0.992;0.98;0.954;0.949;0.933;0.961;0.977;0.958;0.926;0.938;0.966;0.986;0.987;0.949;0.97;0.971;0.968;0.984;0.974;0.976;0.98;0.987;0.97;0.989;0.966;0.965;0.956;0.983;0.973;0.975;0.988;0.986;0.961;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 52.52;47.25;50.63;46.33;50.99;54.35;48.84;56.19;43.67;45.2;43.0;44.08;43.84;54.42;59.93;42.87;45.23;44.85;43.99;45.9;47.85;38.49;40.03;41.95;45.31;38.99;40.68;38.39;42.09;40.24;41.18;47.37;49.85;46.94;44.44;43.87;41.18;46.6;44.04;48.7;47.97;47.89;50.59;43.89;43.32;46.35;46.22;45.87;48.82;44.33;45.47;40.91;45.57;42.43;44.48;50.43;53.88;54.55;50.56;49.8;50.11;56.07;57.34;49.6;51.11;51.16;57.27;55.31;54.23;54.08;58.11;60.94;59.41;49.73;46.48;52.5;48.08;47.86;54.52;48.88;53.72;51.62;47.34;58.63;51.64;52.62;52.1;61.78;41.66;44.08;59.6;53.24;51.43;60.97;61.86;61.01;58.94;64.49;58.13;54.98;62.28;75.66;67.73;69.72;60.91;60.77;62.31;66.28;60.33;52.87;57.37;67.93;58.88;54.95;63.44;59.2;56.06;59.81;62.02;60.12;66.06;66.98;48.77;57.2;58.24;71.31;64.14;52.93;52.84;56.99;50.4;49.48;47.98;44.47;50.66;57.16;53.0;66.12;77.27;63.91;44.08;46.51;48.76;46.21;47.12;47.88;52.47;57.96;48.93;51.4;47.92;47.71;54.6;50.75;42.34;52.51;56.63;56.4;58.61;53.27;51.1;63.33;56.33;60.53;53.03;56.13;59.08;60.4;65.07;62.18;55.37;53.44;55.62;52.34;57.65;50.16;58.03;57.77;46.15;49.69;51.28;42.6;53.88;58.5;48.37;52.44;45.95;50.03;50.57;51.95;47.17;48.52;42.92;52.02;53.52;51.59;52.08;48.53;47.35;53.84;50.17;57.17;49.28;54.3;53.67;54.49;57.05;50.42;52.9;57.81;56.21;48.79;54.45;61.29;58.73;47.91;56.99;50.79;55.81;40.4;36.45;41.84;37.71;42.43;41.02;42.08;42.29;38.22;38.81;39.05;45.95;44.38;44.65;50.56;39.69;37.04;38.51;42.66;39.93;44.77;50.2;50.96;50.97;39.76;49.39;38.59;39.2;39.59;41.52;41.09;47.08;40.16;41.48;43.62;44.79;44.54;48.39;40.63;40.79;41.85;42.79;41.67;44.44;44.38;39.5;46.06;45.55;42.12;46.39;43.91;52.51;39.4;39.98;41.36;39.7;35.99;39.3;38.63;41.37;41.75;44.6;41.1;42.04;44.57;43.97;40.99;40.77;40.64;39.95;51.56;50.4;50.39;49.27;60.39;56.39;63.25;59.6;75.68;47.01;43.87;44.94;43.28;47.12;43.59;44.28;44.12;44.33;49.29;47.42;60.58;62.87;68.63;43.14;48.15;44.32;44.76;44.75;42.34;40.12;41.12;40.19;39.84;45.51;48.14;48.91;40.51;44.38;41.71;49.6;46.24;68.39;75.36;72.19;41.19;42.66;44.58;42.36;44.04;53.59;76.26;62.33;44.58;59.01;48.88;57.17;52.12;51.69;52.41;55.43;53.14;60.39;64.39;56.88;49.5;47.96;52.47;49.47;54.07;60.62;68.4;59.27;53.25;52.37;47.96;47.53;43.31;49.91;46.92;46.06;48.2;49.0;58.95;47.64;53.96;53.38;49.89;50.48;57.68;47.89;46.77;46.08;45.61;42.95;47.62;48.39;47.4;42.4;46.03;47.83;50.32;43.22;46.9;45.33;54.08;43.88;42.97;44.69;46.8;46.2;55.74;69.95;55.48;40.38;47.46;52.13;53.5;43.61;49.5;58.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;. 9;8;7;10;8;7;12;6;8;8;9;11;10;12;9;9;5;10;9;8;8;9;8;10;7;7;6;9;9;11;6;12;5;9;15;10;10;10;6;10;6;9;9;12;10;9;5;15;11;6;9;8 8;7;6;9;7;6;11;5;7;7;8;10;9;11;8;8;4;9;8;7;7;8;7;9;6;6;5;8;8;10;5;11;4;8;14;9;9;9;5;9;5;8;8;11;9;8;4;14;10;5;8;7 8;7;6;9;7;6;11;5;7;7;8;10;9;11;8;8;4;9;8;7;7;8;7;9;6;6;5;8;8;10;5;11;4;8;14;9;9;9;5;9;5;8;8;11;9;8;4;14;10;5;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4MPG_A:ASP.30-.;4MPG_A:VAL.32-.;4MPG_A:SER.33-.;4MPG_A:GLN.34-.;4MPG_A:PRO.35-.;4MPG_A:SER.36-.;4MPG_A:ARG.37-.;4MPG_A:ALA.38-.;4MPG_A:VAL.39-.;4MPG_A:VAL.55-.;4MPG_A:LEU.57-.;4MPG_A:HIS.62-.;4MPG_A:LYS.63-.;4MPG_A:PHE.67-.;4MPG_A:ASN.71-.;4MPG_A:LEU.73-.;4MPG_A:GLY.74-.;4MPG_A:LYS.75-.;4MPG_A:LEU.76-.;4MPG_A:PRO.77-.;4MPG_A:THR.78-.;4MPG_A:LEU.86-.;4MPG_A:THR.87-.;4MPG_A:GLU.88-.;4MPG_A:SER.89-.;4MPG_A:SER.90-.;4MPG_A:ALA.91-.;4MPG_A:ILE.92-.;4MPG_A:LEU.93-.;4MPG_A:HIS.124-.;4MPG_A:ALA.125-.;4MPG_A:ARG.129-.;4MPG_A:GLY.133-.;4MPG_A:LEU.136-.;4MPG_A:TRP.137-.;4MPG_A:GLU.194-.;4MPG_A:GLN.197-.;4MPG_A:GLU.253-.;4MPG_A:ALA.254-.;4MPG_A:GLN.256-.;4MPG_A:ALA.257-.;4MPG_A:MET.258-.;4MPG_A:LEU.260-.;4MPG_A:ARG.261-.;4MPG_B:GLU.119-.;4MPG_B:LEU.121-.;4MPG_B:GLY.122-.;4MPG_B:TRP.123-.;4MPG_B:HIS.124-.;4MPG_B:ALA.125-.;4MPG_B:ASP.126-.;4MPG_B:CSO.127-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 56.27;57.49;48.37;45.55;50.0;48.56;49.23;57.21;45.66;50.79;50.58;67.99;42.75;58.03;50.72;51.08;61.72;72.9;56.74;70.31 56.27000045776367;57.4900016784668;48.369998931884766;45.54999923706055;50.0;48.560001373291016;49.22999954223633;57.209999084472656;45.65999984741211;50.790000915527344;50.58000183105469;67.98999786376953;42.75;58.029998779296875;50.720001220703125;51.08000183105469;61.720001220703125;72.9000015258789;56.7400016784668;70.31000518798828 48.7450008392334;49.010000228881836;49.22999954223633;48.52000045776367;50.029998779296875;48.93000030517578;50.0;49.92499923706055;50.69000053405762;49.30999946594238;50.10000038146973;50.970001220703125;51.09000015258789;48.7450008392334;46.77000045776367;50.96500205993652;51.63999938964844;52.30499839782715;53.720001220703125;51.869998931884766 False 20.0 20.0 0.0 0.280625581741333 0.6827800273895264 1.95 0.2205 0.1699 3.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.26 10.34 4346.0 1.5340296018427555 61.70150540958549 57.56999969482422 1.951 1.95 2.300 4MPG True 0.0506 False False 4MPG_GSH_C 4mpg 2013-09-12 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.951 4mpg__1__1.A_1.B__1.C 4mpg 1 artifact 25 17 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.C A 2 4mpg__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.659899999999999;69.47355000000002;-0.2077 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 17 1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_76_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_89_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_89_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_89_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_88_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_129_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_264_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_63_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_63_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_63_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.A;1.B A;B 1;1 266;266 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044374,SCOP2B__8037546,Pfam__PF02798,Pfam__PF00043,UniProt__P0CG30 1.H;1.G B;A 5;5 1.B_126_111;1.A_88_64;1.A_89_65;1.A_62_38;1.A_76_52;1.A_63_39;1.A_264_240;1.A_129_105 1.A_32_8;1.A_33_9;1.A_34_10;1.A_35_11;1.A_36_12;1.A_57_33;1.A_62_38;1.A_63_39;1.A_73_49;1.A_74_50;1.A_75_51;1.A_76_52;1.A_77_53;1.A_87_63;1.A_88_64;1.A_89_65;1.A_90_66;1.A_92_68;1.A_129_105;1.A_190_166;1.A_257_233;1.A_264_240;1.B_122_107;1.B_123_108;1.B_126_111 15.0 0.8 18.0 1.18 23.0 ['CB2,CA2,N2', 'CB2,CA2,C2'] ['34', '85'] ['111.28', '109.76'] ['1.43', '2.06'] ['0.37', '0.65'] ['2.38', '-2.06'] ['114.68', '105.51'] Fail GSH -1644549 5 1UW3__B__GSH 0.673 0.334 69.46 1.0 16.0 1.0 A 1231.0 B 2.0 . True 0.095;0.134;0.136;0.099;0.112;0.121;0.165;0.147;0.159;0.115;0.092 -0.571;0.345;-0.274;-0.51;0.151;0.07;1.0;-0.006;0.038;-0.222;-0.508 0.961;0.949;0.939;0.963;0.961;0.966;0.945;0.952;0.905;0.962;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.48;20.68;20.81;20.22;20.0;19.6;18.64;16.58;19.4;19.09;19.63;19.09;20.82;21.12;23.03;24.17;26.5;25.93;24.11;27.76;17.43;19.07;19.46;18.84;20.47;21.23;33.5;37.08;35.14;19.16;19.77;20.39;20.29;18.95;22.89;20.27;26.24;20.75;22.12;22.51;19.84;22.79;29.36;21.23;20.71;19.18;19.2;22.43;24.2;28.19;24.7;29.64;29.58;28.86;31.54;19.89;19.57;20.25;17.24;19.83;25.83;27.41;28.55;30.16;29.71;31.28;31.7;19.96;20.94;21.45;17.55;20.79;19.69;25.78;38.48;40.33;41.55;43.62;21.85;23.37;23.42;23.61;24.22;28.55;34.68;38.45;39.39;24.35;23.55;21.97;21.77;23.95;24.11;23.78;27.03;28.05;27.51;28.28;28.31;27.32;27.5;27.15 [False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;. 9;13;10;9;7;13;13;12;10;9;8 8;12;9;8;6;12;12;11;9;8;7 8;12;9;8;6;12;12;11;9;8;7 A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True 1UW3_A:ASP.20-.;1UW3_A:TYR.21-.;1UW3_A:GLU.22-.;1UW3_A:ASP.23-.;1UW3_A:CYS.24-.;1UW3_A:TYR.25-.;1UW3_A:TYR.26-.;1UW3_A:ARG.27-.;1UW3_A:GLU.28-.;1UW3_A:ASN.29-.;1UW3_A:THR.75-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 16.0 16.0 0.0 False 72.99;73.01;71.17;69.11;68.68;67.28;67.59;69.05;68.76;64.3;61.11;70.73;71.23;72.43;71.31;72.68 72.98999786376953;73.01000213623047;71.16999816894531;69.11000061035156;68.68000030517578;67.27999877929688;67.58999633789062;69.05000305175781;68.75999450683594;64.30000305175781;61.1099967956543;70.72999572753906;71.22999572753906;72.43000030517578;71.31000518798828;72.68000030517578 61.1099967956543;28.559999465942383;26.5;28.369999885559082;65.79000091552734;27.975000381469727;26.765000343322754;28.369999885559082;39.38999938964844;24.110000610351562;23.199999809265137;28.369999885559082;29.35999870300293;28.190000534057617;27.395000457763672;28.70499897003174 False 16.0 16.0 0.0 0.0457973480224609 0.0932154655456543 2.05 0.3300 0.222 17.12 0.96 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.95 20.75 981.0 2.3864910785204816 41.80465636620155 40.1099967956543 2.05 2.05 2.000 1UW3 True 0.108 False False 1UW3_GSH_B 1uw3 2004-01-29 dimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 8.6 2.05 1uw3__1__1.A__1.B 1uw3 1 artifact 8 4 1.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 1.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 1.B A 2 1uw3__1__1.B 1 B GSH SMALLMOLECULE cofactor 9 23.123625;15.8145;-6.450875 CCCC(=O)N[C@H](C(=O)NCC(=O)O)C[S] [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[S] 247.07525296 -0.3303999999999991 3.0 4.0 0.0 16.0 False False True True 3 8 4 1.A_28_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_28_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_29_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_21_type:hydrophobic_contacts 1.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 1.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 1.D A 4 1.A_28_27;1.A_29_28;1.A_21_20 1.A_20_19;1.A_21_20;1.A_23_22;1.A_24_23;1.A_25_24;1.A_26_25;1.A_28_27;1.A_29_28 12.0 3.63 15.0 1.6 18.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['193', '928', '1831', '3406', '3314', '117', '116', '1178', '1624', '285', '285'] ['59.33', '42.57', '44.16', '101.38', '101.48', '31.58', '45.54', '120.54', '121.16', '67.83', '68.04'] ['10.83', '5.13', '5.14', '53.04', '52.81', '18.57', '24.71', '5.97', '5.43', '14.55', '13.64'] ['32.51', '21.19', '16.66', '0.07', '0.09', '10.69', '19.14', '39.28', '38.23', '9.66', '17.76'] ['0.00', '0.00', '0.00', '2.82', '3.44', '0.00', '0.00', '0.00', '0.00', '0.35', '0.00'] ['-108.02', '-131.23', '49.85', '-8.62', '171.45', '35.81', '-89.29', '-52.73', '127.35', '73.98', '-105.90'] ['OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['10000', '10000', '9832', '9831'] ['1.23', '1.23', '1.22', '1.30'] ['0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['8.79', '9.62', '3.15', '3.59'] ['1.41', '1.42', '1.32', '1.42'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'O32,C3,CA3'] ['127', '2669', '1899', '303'] ['112.94', '122.02', '122.95', '112.74'] ['2.58', '1.83', '1.69', '3.47'] ['1.14', '0.03', '0.01', '0.01'] ['-3.64', '-2.45', '2.47', '2.07'] ['103.56', '117.54', '127.12', '119.92'] Fail GSH -1644551 7 1UW3__B__GSH 0.673 0.334 69.46 1.0 16.0 1.0 A 1231.0 B 2.0 . True 0.095;0.134;0.136;0.099;0.112;0.121;0.165;0.147;0.159;0.115;0.092 -0.571;0.345;-0.274;-0.51;0.151;0.07;1.0;-0.006;0.038;-0.222;-0.508 0.961;0.949;0.939;0.963;0.961;0.966;0.945;0.952;0.905;0.962;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.48;20.68;20.81;20.22;20.0;19.6;18.64;16.58;19.4;19.09;19.63;19.09;20.82;21.12;23.03;24.17;26.5;25.93;24.11;27.76;17.43;19.07;19.46;18.84;20.47;21.23;33.5;37.08;35.14;19.16;19.77;20.39;20.29;18.95;22.89;20.27;26.24;20.75;22.12;22.51;19.84;22.79;29.36;21.23;20.71;19.18;19.2;22.43;24.2;28.19;24.7;29.64;29.58;28.86;31.54;19.89;19.57;20.25;17.24;19.83;25.83;27.41;28.55;30.16;29.71;31.28;31.7;19.96;20.94;21.45;17.55;20.79;19.69;25.78;38.48;40.33;41.55;43.62;21.85;23.37;23.42;23.61;24.22;28.55;34.68;38.45;39.39;24.35;23.55;21.97;21.77;23.95;24.11;23.78;27.03;28.05;27.51;28.28;28.31;27.32;27.5;27.15 [False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;. 9;13;10;9;7;13;13;12;10;9;8 8;12;9;8;6;12;12;11;9;8;7 8;12;9;8;6;12;12;11;9;8;7 A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True 1UW3_A:ASP.20-.;1UW3_A:TYR.21-.;1UW3_A:GLU.22-.;1UW3_A:ASP.23-.;1UW3_A:CYS.24-.;1UW3_A:TYR.25-.;1UW3_A:TYR.26-.;1UW3_A:ARG.27-.;1UW3_A:GLU.28-.;1UW3_A:ASN.29-.;1UW3_A:THR.75-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 16.0 16.0 0.0 False 72.99;73.01;71.17;69.11;68.68;67.28;67.59;69.05;68.76;64.3;61.11;70.73;71.23;72.43;71.31;72.68 72.98999786376953;73.01000213623047;71.16999816894531;69.11000061035156;68.68000030517578;67.27999877929688;67.58999633789062;69.05000305175781;68.75999450683594;64.30000305175781;61.1099967956543;70.72999572753906;71.22999572753906;72.43000030517578;71.31000518798828;72.68000030517578 61.1099967956543;28.559999465942383;26.5;28.369999885559082;65.79000091552734;27.975000381469727;26.765000343322754;28.369999885559082;39.38999938964844;24.110000610351562;23.199999809265137;28.369999885559082;29.35999870300293;28.190000534057617;27.395000457763672;28.70499897003174 False 16.0 16.0 0.0 0.0457973480224609 0.0932154655456543 2.05 0.3300 0.222 17.12 0.96 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 92.95 20.75 981.0 2.3864910785204816 41.80465636620155 40.1099967956543 2.05 2.05 2.000 1UW3 True 0.108 False False 1UW3_GSH_B 1uw3 2004-01-29 dimeric X-RAY DIFFRACTION MEMBRANE PROTEIN 8.6 2.05 1uw3__1__2.A__2.B 1uw3 1 artifact 8 4 2.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 2.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 2.B A 2 1uw3__1__2.B 2 B GSH SMALLMOLECULE cofactor 9 61.944375;13.2305;-6.450875 CCCC(=O)N[C@H](C(=O)NCC(=O)O)C[S] [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[S] 247.07525296 -0.3303999999999991 3.0 4.0 0.0 16.0 False False True True 3 8 4 2.A_28_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_28_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;2.A_29_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_21_type:hydrophobic_contacts 2.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 2.A A 1 106 CATH__1.10.790.10,SCOP2__8035183,SCOP2__8022803,Pfam__PF00377,UniProt__P23907 2.D A 4 2.A_28_27;2.A_29_28;2.A_21_20 2.A_20_19;2.A_21_20;2.A_23_22;2.A_24_23;2.A_25_24;2.A_26_25;2.A_28_27;2.A_29_28 12.0 3.63 15.0 1.6 18.0 ['CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['193', '928', '1831', '3406', '3314', '117', '116', '1178', '1624', '285', '285'] ['59.33', '42.57', '44.16', '101.38', '101.48', '31.58', '45.54', '120.54', '121.16', '67.83', '68.04'] ['10.83', '5.13', '5.14', '53.04', '52.81', '18.57', '24.71', '5.97', '5.43', '14.55', '13.64'] ['32.51', '21.19', '16.66', '0.07', '0.09', '10.69', '19.14', '39.28', '38.23', '9.66', '17.76'] ['0.00', '0.00', '0.00', '2.82', '3.44', '0.00', '0.00', '0.00', '0.00', '0.35', '0.00'] ['-108.02', '-131.23', '49.85', '-8.62', '171.45', '35.81', '-89.29', '-52.73', '127.35', '73.98', '-105.90'] ['OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['10000', '10000', '9832', '9831'] ['1.23', '1.23', '1.22', '1.30'] ['0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['8.79', '9.62', '3.15', '3.59'] ['1.41', '1.42', '1.32', '1.42'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'O32,C3,CA3'] ['127', '2669', '1899', '303'] ['112.94', '122.02', '122.95', '112.74'] ['2.58', '1.83', '1.69', '3.47'] ['1.14', '0.03', '0.01', '0.01'] ['-3.64', '-2.45', '2.47', '2.07'] ['103.56', '117.54', '127.12', '119.92'] Fail GSH -1645043 294 1QGJ__F__GSH 0.708 0.317 26.41 1.0 20.0 1.0 A 1794.0 F 4.0 . True 0.159;0.087;0.085;0.106;0.081;0.091;0.087;0.083;0.105;0.1;0.079;0.075;0.085;0.065;0.088;0.079;0.108;0.078;0.084;0.097;0.072 0.733;-0.564;-0.492;-0.137;-0.479;-0.445;-0.471;-0.387;-0.161;-0.273;-0.548;-0.832;-0.721;-0.86;-0.397;-0.334;0.122;-0.608;-0.639;-0.536;-0.727 0.87;0.955;0.961;0.946;0.959;0.964;0.957;0.967;0.963;0.96;0.963;0.977;0.97;0.978;0.967;0.955;0.945;0.982;0.968;0.952;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.42;12.77;12.48;12.26;15.54;18.37;20.1;20.14;12.34;12.03;12.44;12.32;11.52;11.69;11.03;10.97;12.55;12.53;12.28;11.69;13.43;13.65;14.18;14.13;11.83;11.39;10.81;10.85;12.05;12.59;12.19;13.96;10.28;10.06;9.97;9.49;10.39;11.05;10.42;9.3;9.17;8.47;8.97;9.25;9.88;9.74;11.13;8.4;8.17;7.87;7.68;8.55;7.44;8.57;6.2;6.04;5.98;6.68;5.92;5.26;4.74;4.46;3.79;4.75;5.31;4.41;5.56;9.13;8.73;7.8;7.21;9.51;11.33;11.27;10.78;6.44;6.8;7.21;7.61;6.44;6.56;6.34;6.18;6.42;7.2;6.53;7.04;4.82;4.57;4.72;4.23;4.73;4.19;4.05;3.83;4.76;5.2;5.6;5.64;5.13;5.87;6.55;6.77;6.86;6.37;6.98;4.77;5.82;5.34;5.03;5.94;7.23;7.21;8.05;5.17;4.83;5.01;3.93;4.44;4.42;4.8;4.78;4.69;4.84;4.68;5.91;6.13;5.45;4.29;6.87;11.75;3.78;3.61;3.81;4.21;2.61;4.3;4.37;4.74;4.69;3.64;3.65;4.6;4.15;5.08;5.23;5.7;6.09;4.79;4.76;4.51;5.82;6.04;6.1;5.85;4.94;6.84;7.56;9.68;10.67;11.84;12.36;11.44;5.82;6.12;6.18;7.39;5.71;5.67;6.78;5.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;. 9;9;9;9;8;9;8;6;9;9;13;9;12;9;12;7;6;9;9;12;9 8;8;8;8;7;8;7;5;8;8;12;8;11;8;11;6;5;8;8;11;8 8;8;8;8;7;8;7;5;8;8;12;8;11;8;11;6;5;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1QGJ_A:ASN.152-.;1QGJ_A:LEU.153-.;1QGJ_A:ASN.154-.;1QGJ_A:ILE.155-.;1QGJ_A:THR.156-.;1QGJ_A:ASP.157-.;1QGJ_A:VAL.158-.;1QGJ_A:ALA.160-.;1QGJ_A:LEU.161-.;1QGJ_A:LEU.258-.;1QGJ_A:TYR.262-.;1QGJ_A:LEU.268-.;1QGJ_A:ARG.271-.;1QGJ_A:ASP.272-.;1QGJ_A:PHE.273-.;1QGJ_A:CYS.275-.;1QGJ_A:ALA.276-.;1QGJ_A:MET.277-.;1QGJ_A:ILE.278-.;1QGJ_A:ARG.279-.;1QGJ_A:MET.280-. 0.0 0.0 1.0 0.0 0.0 False False F . 4.0 20.0 20.0 0.0 False 30.37;29.96;31.17;31.98;31.89;28.47;25.74;23.9;23.67;22.52;21.87;22.86;22.57;20.49;19.14;24.57;27.6;29.13;29.94;30.29 30.369998931884766;29.959999084472656;31.170000076293945;31.979999542236328;31.889999389648438;28.469999313354492;25.740001678466797;23.899999618530273;23.670000076293945;22.520000457763672;21.869998931884766;22.85999870300293;22.56999969482422;20.489999771118164;19.14000129699707;24.56999969482422;27.600000381469727;29.130001068115234;29.940000534057617;30.290000915527344 14.15500020980835;21.869998931884766;23.78499984741211;23.670000076293945;24.56999969482422;21.869998931884766;14.515000343322754;14.15500020980835;14.515000343322754;12.059999942779541;11.050000190734863;11.75;14.15500020980835;10.014999866485596;8.434999465942383;13.65000057220459;12.529999732971191;13.65000057220459;14.130000114440918;22.520000457763672 False 20.0 20.0 0.0 0.2782683372497558 3.27288556098938 1.9 0.205 0.17 7.5 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.33 1.0 5936.0 1.6763287088551804 11.378371360547249 8.199999809265137 1.9 1QGJ True 0.0349999999999999 False False 1QGJ_GSH_F 1qgj 1999-04-29 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.9 1qgj__1__1.A__1.F 1qgj 1 artifact 7 4 1.A A 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2__8025901,SCOP2__8038280,Pfam__PF00141,UniProt__Q39034 1.A A 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2__8025901,SCOP2__8038280,Pfam__PF00141,UniProt__Q39034 1.F A 4 1qgj__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 7.870900000000002;38.24125;28.217949999999995 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 7 4 1.A_156_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_156_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_154_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_279_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False 1.A A 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2__8025901,SCOP2__8038280,Pfam__PF00141,UniProt__Q39034 1.A A 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2__8025901,SCOP2__8038280,Pfam__PF00141,UniProt__Q39034 1.K A 5 1.A_279_278;1.A_156_155;1.A_154_153 1.A_154_153;1.A_156_155;1.A_157_156;1.A_272_271;1.A_275_274;1.A_276_275;1.A_279_278 15.0 0.78 18.0 1.13 23.0 ['CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['367', '1178', '1624', '843'] ['64.70', '170.53', '171.76', '48.36'] ['36.97', '10.47', '9.13', '20.82'] ['0.69', '2.35', '0.38', '0.67'] ['4.90', '0.25', '0.18', '4.51'] ['156.27', '2.44', '178.18', '138.43'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.01'] ['1.55'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['1.17'] ['-3.10'] ['106.12'] ['HA31', 'HA31', 'N2', 'N2', 'HN2', 'CA3', 'SG2', 'N1', 'N1', 'HN12', 'HN12', 'O31'] ['1.48', '1.02', '1.48', '2.32', '1.02', '2.32', '2.55', '2.46', '2.48', '2.11', '1.70', '2.48'] ['1.11', '0.94', '1.11', '0.91', '0.94', '0.91', '0.82', '0.63', '0.47', '0.49', '0.40', '0.47'] ['3', '4', '3', '5', '4', '5', '11', '19', '47', '43', '67', '47'] yes 0.0 8.0 Fail GSH -1645047 298 1QGJ__J__GSH 0.688 0.352 27.3 1.0 20.0 1.0 B 1794.0 J 4.0 . True 0.099;0.109;0.109;0.086;0.095;0.122;0.065;0.1;0.089;0.071;0.086;0.071;0.097;0.091;0.072;0.083;0.071;0.065;0.095;0.078 -0.295;-0.094;-0.068;-0.382;-0.381;0.307;-0.754;-0.273;-0.319;-0.922;-0.706;-0.764;-0.188;-0.284;-0.51;-0.387;-0.747;-1.073;-0.567;-0.608 0.939;0.947;0.951;0.957;0.952;0.949;0.982;0.961;0.968;0.979;0.964;0.975;0.963;0.961;0.972;0.972;0.988;0.979;0.95;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.78;11.59;11.99;11.96;10.44;10.98;9.87;10.29;12.67;13.17;13.27;13.18;13.78;14.24;14.33;14.24;13.13;12.7;11.7;11.61;13.77;14.51;14.89;15.63;10.74;9.89;9.68;9.11;10.24;9.8;9.47;9.25;8.86;8.13;7.88;9.08;10.04;10.18;10.17;7.44;6.9;6.89;7.16;7.09;5.92;6.54;5.84;5.89;5.49;5.95;6.02;5.0;4.39;4.82;4.28;5.09;4.74;4.25;4.86;6.47;6.95;7.18;7.35;6.93;7.61;7.61;7.3;7.69;8.08;7.77;8.42;5.14;4.91;4.76;5.12;5.2;4.7;5.37;5.18;5.17;5.83;6.26;6.39;6.5;6.93;8.05;7.23;6.8;6.48;6.5;5.68;6.0;5.74;5.09;6.66;6.9;7.31;7.39;5.48;5.38;5.42;5.02;4.74;5.26;4.82;4.81;4.76;4.78;4.2;5.84;6.16;5.87;5.21;7.6;9.98;7.42;5.62;6.16;5.58;4.44;6.92;11.2;4.84;5.19;5.34;6.05;4.69;5.0;5.41;5.85;5.54;4.88;5.42;5.8;5.6;5.95;6.15;6.39;6.51;6.22;6.66;6.22;7.09;6.52;6.26;5.95;5.18;7.18;7.77;9.41;9.24;10.53;10.15;10.28;5.71;5.7;5.94;6.47;6.0;5.49;6.33;4.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;8;9;8;6;9;13;9;12;9;12;8;7;6;9;9;12;9 8;8;8;7;8;7;5;8;12;8;11;8;11;7;6;5;8;8;11;8 8;8;8;7;8;7;5;8;12;8;11;8;11;7;6;5;8;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1QGJ_B:LEU.153-.;1QGJ_B:ASN.154-.;1QGJ_B:ILE.155-.;1QGJ_B:THR.156-.;1QGJ_B:ASP.157-.;1QGJ_B:VAL.158-.;1QGJ_B:ALA.160-.;1QGJ_B:LEU.161-.;1QGJ_B:TYR.262-.;1QGJ_B:LEU.268-.;1QGJ_B:ARG.271-.;1QGJ_B:ASP.272-.;1QGJ_B:PHE.273-.;1QGJ_B:THR.274-.;1QGJ_B:CYS.275-.;1QGJ_B:ALA.276-.;1QGJ_B:MET.277-.;1QGJ_B:ILE.278-.;1QGJ_B:ARG.279-.;1QGJ_B:MET.280-. 0.0 0.0 2.0 0.0 0.0 False False J . 4.0 20.0 20.0 0.0 False 29.3;29.3;30.82;32.07;32.18;27.75;25.36;24.32;23.89;23.67;23.71;24.66;23.18;23.35;23.09;26.21;29.03;30.75;31.8;31.62 29.299999237060547;29.299999237060547;30.81999969482422;32.06999969482422;32.18000030517578;27.75;25.35999870300293;24.31999969482422;23.889999389648438;23.670000076293945;23.71000099182129;24.65999984741211;23.18000030517578;23.349998474121094;23.09000015258789;26.21000099182129;29.030000686645508;30.75;31.799999237060547;31.6200008392334 23.445000648498535;23.670000076293945;24.489999771118164;26.21000099182129;24.65999984741211;22.270000457763672;13.524999618530273;13.96500015258789;17.1200008392334;11.199999809265137;10.239999771118164;10.96999979019165;11.570000171661377;9.740000247955322;8.005000114440918;13.96500015258789;14.239999771118164;23.135000228881836;23.18000030517578;23.690000534057617 False 20.0 20.0 0.0 0.2741978168487549 3.27288556098938 1.9 0.205 0.17 7.5 0.17 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.33 1.0 5936.0 1.6763287088551804 11.378371360547249 8.199999809265137 1.9 1QGJ True 0.0349999999999999 False False 1QGJ_GSH_J 1qgj 1999-04-29 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 1.9 1qgj__2__1.B__1.J 1qgj 2 artifact 10 3 1.B B 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2B__8038280,Pfam__PF00141,UniProt__Q39034 1.B B 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2B__8038280,Pfam__PF00141,UniProt__Q39034 1.J B 4 1qgj__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 43.9752;38.5541;7.393849999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 10 3 1.B_156_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_154_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.B_154_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.B B 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2B__8038280,Pfam__PF00141,UniProt__Q39034 1.B B 1 300 CATH__1.10.420.10,CATH__1.10.520.10,SCOP2B__8038280,Pfam__PF00141,UniProt__Q39034 1.L B 5 1.B_156_155;1.B_154_153 1.B_154_153;1.B_156_155;1.B_157_156;1.B_271_270;1.B_272_271;1.B_273_272;1.B_274_273;1.B_275_274;1.B_276_275;1.B_279_278 14.0 0.79 18.0 1.13 23.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['47', '367', '1178', '1624'] ['61.52', '47.37', '20.18', '16.48'] ['23.96', '21.38', '8.29', '7.27'] ['16.59', '7.29', '0.65', '0.06'] ['0.00', '0.54', '2.97', '4.80'] ['138.60', '-97.00', '-153.82', '21.95'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.02'] ['1.55'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['1.20'] ['-3.11'] ['106.09'] ['SG2', 'SG2', 'SG2'] ['2.32', '2.96', '2.61'] ['1.27', '0.53', '0.41'] ['0', '34', '64'] Fail GSH -1664279 14 3VI5__E__GSH 0.888 0.158 43.5 1.0 20.0 1.0 A 200.0 E 2.0 . True 0.067;0.062;0.13;0.092;0.084;0.059;0.118;0.07;0.086;0.048;0.114;0.188;0.189;0.168;0.115;0.112;0.077;0.054;0.125;0.081;0.063;0.124;0.064;0.068;0.061;0.056;0.076;0.052;0.087;0.065;0.234;0.219;0.073;0.067;0.072;0.061;0.07;0.078;0.027 -0.97;-1.178;0.2;-0.56;-0.936;-0.949;-0.434;-0.857;-0.863;-1.641;-0.289;0.666;1.712;0.872;-0.642;-0.333;-0.895;-1.034;-0.505;-0.965;-0.967;-0.084;-1.007;-1.114;-1.044;-1.462;-0.745;-1.559;-0.693;-0.976;2.741;1.913;-0.945;-0.913;-0.921;-1.081;-0.951;-0.83;nan 0.972;0.97;0.887;0.943;0.947;0.981;0.896;0.969;0.956;0.982;0.943;0.816;0.762;0.861;0.924;0.904;0.961;0.978;0.968;0.979;0.957;0.933;0.966;0.983;0.985;0.983;0.979;0.984;0.941;0.941;0.851;0.911;0.976;0.991;0.961;0.986;0.97;0.96;0.986 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.42;26.77;27.23;27.06;26.69;29.08;26.41;27.19;28.34;29.62;30.97;26.58;24.82;24.61;21.97;20.94;22.05;22.69;25.56;30.6;30.78;31.62;30.73;29.78;33.71;34.66;34.38;36.67;37.04;38.3;33.61;32.66;30.99;30.6;33.76;38.55;48.79;46.9;29.13;28.95;27.68;27.35;27.82;31.56;33.58;36.17;35.04;37.62;33.2;27.82;26.88;26.35;24.21;25.67;26.23;25.54;26.09;24.79;31.45;38.59;44.66;42.42;38.22;44.63;25.3;24.27;24.61;23.49;24.56;21.26;20.8;20.13;20.74;19.87;20.44;19.98;21.76;19.97;19.86;21.5;20.74;17.9;19.05;18.44;14.23;44.55;46.45;48.23;47.89;46.67;45.66;46.18;46.02;55.51;57.04;57.29;57.27;57.75;60.72;64.08;64.99;64.51;61.98;62.55;62.65;62.49;62.88;64.39;65.32;65.12;66.21;65.73;65.0;64.47;64.32;64.94;63.07;63.04;63.12;63.62;63.2;62.41;62.94;55.19;54.46;54.04;54.21;53.75;52.73;48.21;47.96;38.47;42.48;39.9;38.38;35.66;39.82;41.01;43.97;44.59;30.92;28.23;27.87;27.71;28.51;23.64;23.41;22.91;24.85;23.15;22.64;28.32;27.67;27.53;27.37;26.59;27.12;26.15;23.89;28.19;33.16;38.55;40.23;43.4;24.99;24.62;23.97;23.68;24.63;25.27;24.0;27.91;24.8;25.03;25.28;25.89;25.18;23.28;23.99;25.02;24.49;24.65;24.09;24.95;25.37;26.87;24.44;20.19;19.28;18.53;19.32;18.53;18.49;19.9;14.96;15.88;16.99;17.92;16.94;16.99;16.65;17.79;18.56;18.35;18.68;20.51;16.9;18.17;17.8;17.68;18.61;22.82;17.72;17.56;18.01;18.13;15.82;18.43;20.44;16.32;17.74;16.78;18.03;18.51;16.13;18.71;18.19;17.53;17.51;18.3;18.43;15.64;17.34;19.75;21.85;23.84;24.58;20.37;25.77;31.41;25.04;42.11;44.83;46.42;46.58;44.22;45.18;61.16;62.42;62.95;62.38;62.76;64.06;64.22;65.21;64.63;65.41;65.91;65.99;65.85;66.52;64.26;65.83;66.83;67.14;65.53;20.68;21.81;21.69;22.14;21.81;25.0;24.23;22.25;24.86;24.47;21.9;19.73;16.21;14.4;14.96;13.24;15.74;13.35;13.86;14.16;12.35;17.72;21.76;25.73;22.31;14.92;15.6;16.15;15.45;16.46;16.28;15.84;15.63;16.51;17.12;18.05;15.56;17.68;21.08;17.63;17.76;17.07;17.89;18.99;17.78;19.14;22.44;16.31;57.56 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 7;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VI5_A:THR.6-.;3VI5_A:TYR.7-.;3VI5_A:PHE.8-.;3VI5_A:MET.10-.;3VI5_A:ARG.11-.;3VI5_A:GLY.12-.;3VI5_A:ARG.13-.;3VI5_A:ALA.14-.;3VI5_A:ILE.16-.;3VI5_A:ILE.17-.;3VI5_A:ILE.33-.;3VI5_A:GLN.35-.;3VI5_A:TRP.38-.;3VI5_A:PRO.39-.;3VI5_A:LYS.42-.;3VI5_A:LEU.45-.;3VI5_A:PHE.47-.;3VI5_A:GLY.48-.;3VI5_A:LYS.49-.;3VI5_A:ILE.50-.;3VI5_A:PRO.51-.;3VI5_A:ILE.52-.;3VI5_A:HIS.61-.;3VI5_A:GLN.62-.;3VI5_A:SER.63-.;3VI5_A:LEU.64-.;3VI5_A:ALA.65-.;3VI5_A:ILE.66-.;3VI5_A:ASP.95-.;3VI5_A:SER.99-.;3VI5_A:TRP.103-.;3VI5_A:ALA.104-.;3VI5_A:TYR.151-.;3VI5_D:ALA.89-.;3VI5_D:ASP.92-.;3VI5_D:THR.93-.;3VI5_D:ASP.95-.;3VI5_D:ASP.96-.;3VI5_J:CA..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 32.4;34.74;32.43;32.28;29.57;32.33;40.71;43.33;45.07;44.03;44.38;45.95;44.41;44.85;42.93;50.62;52.56;58.15;60.68;58.63 32.400001525878906;34.7400016784668;32.43000030517578;32.28000259399414;29.56999969482422;32.32999801635742;40.709999084472656;43.32999801635742;45.06999969482422;44.029998779296875;44.380001068115234;45.95000076293945;44.40999984741211;44.849998474121094;42.93000030517578;50.619998931884766;52.560001373291016;58.14999771118164;60.68000030517578;58.62999725341797 22.81999969482422;24.799999237060547;23.989999771118164;24.440000534057617;23.979999542236328;25.614999771118164;25.559999465942383;27.530000686645508;31.44999885559082;27.90999984741211;32.415000915527344;34.045000076293945;32.795000076293945;32.32999801635742;30.780000686645508;38.29999923706055;42.93000030517578;43.1299991607666;48.08500099182129;43.1299991607666 False 20.0 20.0 0.0 0.4928944110870361 3.0133230686187744 2.0 0.2492 0.1758 6.28 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.16 1.01 7363.0 1.7853465336019918 28.215463856033026 24.64999961853028 2.0 2.0 ? 3VI5 True 0.0733999999999999 False False 3VI5_GSH_E 3vi5 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi5__1__1.A_1.D__1.E 3vi5 1 artifact 18 11 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.E A 2 3vi5__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 28.9664;18.093149999999998;52.91095 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 11 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L A 6 1.A_50_49;1.A_13_12;1.A_42_41;1.A_62_61;1.A_49_48;1.A_63_62;1.D_96_95 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.D_92_91;1.D_96_95 15.0 3.06 18.0 1.75 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['1178', '1624', '843'] ['57.53', '59.07', '48.26'] ['5.02', '4.59', '20.75'] ['18.32', '1.58', '0.84'] ['0.00', '0.12', '4.51'] ['116.17', '-64.96', '138.27'] ['OE1,CD1', 'CB2,CA2', 'O2,C2'] ['10000', '34', '10000'] ['1.23', '1.53', '1.23'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['9.04', '2.43', '8.30'] ['1.41', '1.55', '1.39'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '29', '372', '2669', '85', '34', '303', '9832'] ['113.38', '113.84', '113.04', '122.02', '109.76', '114.19', '112.74', '123.30'] ['3.41', '2.33', '2.23', '1.83', '2.06', '1.12', '3.47', '2.49'] ['0.05', '0.88', '1.21', '0.14', '0.05', '0.85', '0.37', '0.01'] ['2.33', '-2.13', '-3.12', '-3.20', '2.01', '2.97', '2.35', '-2.19'] ['121.31', '108.86', '106.08', '116.16', '113.91', '117.54', '120.92', '117.83'] ['O11', 'SG2'] ['2.16', '2.60'] ['0.45', '0.41'] ['56', '72'] Fail GSH -1664283 18 3VI5__F__GSH 0.916 0.122 39.37 1.0 20.0 1.0 B 400.0 F 2.0 . True 0.063;0.081;0.117;0.083;0.064;0.121;0.045;0.074;0.069;0.093;0.132;0.187;0.083;0.098;0.072;0.077;0.133;0.061;0.086;0.091;0.065;0.065;0.059;0.047;0.056;0.055;0.079;0.149;0.263;0.252;0.079;0.073;0.058;0.06;0.071;0.066;0.081;0.038 -1.156;-0.812;-0.101;-0.951;-0.865;-0.39;-1.322;-1.109;-1.211;-0.719;0.407;1.205;-1.081;-0.615;-0.998;-0.646;-0.396;-1.375;-0.564;-0.76;-0.99;-1.159;-1.079;-1.643;-1.117;-1.498;-0.814;0.46;3.405;2.526;-0.818;-0.801;-1.134;-1.1;-0.936;-1.012;-0.812;nan 0.972;0.948;0.93;0.942;0.984;0.932;0.986;0.977;0.972;0.955;0.862;0.857;0.931;0.923;0.956;0.963;0.957;0.977;0.968;0.963;0.978;0.977;0.978;0.984;0.993;0.988;0.956;0.897;0.562;0.874;0.972;0.982;0.977;0.979;0.972;0.978;0.976;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.0;24.95;26.69;26.42;24.54;24.5;28.93;23.34;25.86;23.3;24.87;25.35;27.97;29.41;30.42;29.38;28.68;30.68;30.35;32.74;33.09;35.51;35.24;30.96;30.73;28.93;27.42;31.49;39.41;48.38;46.18;27.62;27.45;25.8;25.89;27.57;28.83;28.39;30.46;32.52;26.16;26.8;24.67;22.55;22.27;20.59;21.05;21.5;20.67;21.74;18.3;24.55;30.86;37.03;31.84;22.77;32.81;21.43;20.69;21.33;21.57;21.25;20.89;19.68;19.44;19.74;19.82;18.37;14.44;18.72;19.04;20.62;22.96;22.97;20.81;19.61;20.63;17.99;34.18;37.15;40.22;40.54;37.34;35.04;36.99;35.27;56.05;56.46;57.12;57.35;56.29;54.67;55.65;53.31;54.26;53.54;52.86;50.83;51.36;53.63;57.82;58.02;58.03;58.16;58.06;57.43;57.6;52.24;52.04;52.21;52.02;51.58;50.25;47.43;45.62;42.33;42.97;40.6;38.18;35.88;40.2;41.46;41.23;43.8;30.31;28.08;26.85;26.3;26.89;24.06;23.17;23.14;22.35;20.3;23.35;26.61;26.42;26.5;27.91;24.2;24.19;22.91;21.37;25.76;30.73;35.86;38.84;37.89;20.75;21.86;20.23;20.11;22.17;23.1;22.98;29.9;20.24;21.06;21.98;22.34;21.0;18.39;19.82;21.98;22.34;22.84;22.15;22.37;23.15;20.51;21.63;20.0;17.69;17.43;16.8;17.77;18.88;18.08;17.64;16.28;20.47;16.33;15.6;14.42;14.48;13.65;17.17;19.17;17.6;19.97;15.7;17.29;16.94;17.35;16.26;20.73;15.47;14.76;16.38;16.85;13.95;16.29;18.4;13.99;16.25;16.65;18.15;19.62;16.14;18.62;17.8;17.8;17.64;17.38;18.28;16.62;17.2;22.21;26.16;28.75;28.89;24.35;27.46;29.41;26.55;52.41;55.2;57.79;58.45;55.0;53.89;75.41;76.12;76.73;76.52;76.17;76.34;75.75;76.91;76.1;77.09;75.89;76.77;75.08;75.34;77.68;78.66;79.44;79.55;78.39;20.85;21.81;21.53;20.51;21.98;23.74;23.66;25.04;28.34;27.25;26.73;21.49;14.29;16.2;13.94;15.73;15.92;15.54;16.98;16.21;16.07;18.14;23.14;23.57;20.93;15.55;15.11;14.85;13.87;14.97;16.87;16.33;15.11;15.53;15.54;15.95;14.99;17.9;20.15;22.89;14.68;14.78;16.07;16.69;15.71;18.45;20.9;17.22;15.43;16.28;17.03;17.43;17.11;16.32;21.44;16.21;21.66;17.33;15.95;56.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 12;11;8;11;4;11;5;8;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VI5_B:TYR.7-.;3VI5_B:PHE.8-.;3VI5_B:MET.10-.;3VI5_B:ARG.11-.;3VI5_B:GLY.12-.;3VI5_B:ARG.13-.;3VI5_B:ALA.14-.;3VI5_B:ILE.16-.;3VI5_B:ILE.17-.;3VI5_B:ILE.33-.;3VI5_B:TRP.38-.;3VI5_B:PRO.39-.;3VI5_B:LYS.42-.;3VI5_B:LEU.45-.;3VI5_B:PHE.47-.;3VI5_B:GLY.48-.;3VI5_B:LYS.49-.;3VI5_B:ILE.50-.;3VI5_B:PRO.51-.;3VI5_B:ILE.52-.;3VI5_B:HIS.61-.;3VI5_B:GLN.62-.;3VI5_B:SER.63-.;3VI5_B:LEU.64-.;3VI5_B:ALA.65-.;3VI5_B:ILE.66-.;3VI5_B:ASP.95-.;3VI5_B:SER.99-.;3VI5_B:TRP.103-.;3VI5_B:ALA.104-.;3VI5_B:TYR.151-.;3VI5_C:ALA.89-.;3VI5_C:ASP.92-.;3VI5_C:THR.93-.;3VI5_C:ASP.95-.;3VI5_C:ASP.96-.;3VI5_C:PHE.97-.;3VI5_G:CA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 30.07;31.3;28.62;33.26;25.18;29.48;32.66;37.45;33.86;36.53;39.69;42.43;35.52;42.04;47.44;47.52;50.72;54.31;56.09;53.18 30.06999969482422;31.299999237060547;28.6200008392334;33.26000213623047;25.18000030517578;29.479999542236328;32.65999984741211;37.45000076293945;33.86000061035156;36.529998779296875;39.689998626708984;42.43000030517578;35.52000045776367;42.040000915527344;47.44000244140625;47.52000045776367;50.720001220703125;54.30999755859375;56.09000015258789;53.18000030517578 20.240001678466797;20.75;21.054999351501465;21.33000087738037;20.73000144958496;22.170000076293945;22.94499969482422;24.709999084472656;26.5;25.554999351501465;30.209999084472656;30.795000076293945;30.68000030517578;29.40999984741211;29.204999923706055;35.2400016784668;37.45000076293945;36.529998779296875;42.18499946594238;35.69000053405762 False 20.0 20.0 0.0 0.4693162441253662 3.0133230686187744 2.0 0.2492 0.1758 6.28 0.26 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.16 1.01 7363.0 1.7853465336019918 28.215463856033026 24.64999961853028 2.0 2.0 ? 3VI5 True 0.0733999999999999 False False 3VI5_GSH_F 3vi5 2011-09-21 dimeric X-RAY DIFFRACTION Isomerase/Isomerase Inhibitor 8.4 2.0 3vi5__2__1.B_1.C__1.F 3vi5 2 artifact 16 11 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F B 2 3vi5__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 5.2705;-18.36;108.95255000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 11 1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_13_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.M B 6 1.B_50_49;1.B_13_12;1.B_42_41;1.B_62_61;1.B_49_48;1.B_63_62;1.C_96_95 1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.C_92_91;1.C_96_95 15.0 3.03 18.0 1.4 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.70', '8.83'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'C3,CA3,N3'] ['639', '7200', '372', '471', '241'] ['113.38', '124.09', '113.04', '115.83', '113.06'] ['3.41', '2.27', '2.23', '1.73', '3.08'] ['0.04', '0.01', '0.06', '0.17', '1.07'] ['2.29', '-2.19', '-2.60', '2.38', '-2.18'] ['121.20', '119.12', '107.22', '119.95', '106.33'] ['O11', 'OE1'] ['2.14', '2.21'] ['0.47', '0.40'] ['45', '81'] Fail GSH -1669345 1956 1TU7__C__GSH 0.934 0.095 18.66 1.0 20.0 1.0 A 1001.0 C 2.0 . True 0.072;0.067;0.072;0.068;0.072;0.053;0.085;0.101;0.101;0.131;0.108;0.101;0.133;0.096;0.082;0.073;0.075;0.089;0.102;0.081;0.082;0.12;0.118;0.079;0.054;0.057;0.089;0.111;0.084;0.071;0.081;0.098;0.107;0.075;0.059;0.066;0.067;0.071;0.071;0.072;0.062;0.076;0.071 -0.279;-0.418;-0.295;-0.646;-0.604;-0.603;-0.117;0.458;0.399;1.348;-0.204;0.625;0.904;-0.405;0.022;-0.263;-0.137;-0.28;0.395;-0.115;0.256;1.0;0.961;-0.455;-0.683;-0.518;0.164;0.715;-0.396;-0.357;-0.064;0.535;0.539;-0.316;-0.912;-0.328;-0.69;-0.466;-0.539;-0.42;-0.975;-0.649;-0.824 0.974;0.973;0.956;0.968;0.967;0.981;0.961;0.956;0.942;0.875;0.93;0.915;0.886;0.923;0.95;0.945;0.969;0.958;0.964;0.968;0.986;0.971;0.964;0.967;0.981;0.976;0.97;0.966;0.944;0.977;0.961;0.911;0.966;0.98;0.98;0.978;0.966;0.965;0.977;0.969;0.962;0.958;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5555555555555556;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;9;12;5;9;6;9;9;10;12;7;10;12;12;5;10;9;8;7;9;8;10;7;5;6;9;12;11;8;13;5;9;10;5;12;9;9;8;10;10;10 7;12;11;8;11;4;8;5;8;8;9;11;6;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4;8;9;4;11;8;8;7;9;9;9 7;12;11;8;11;4;8;5;8;8;9;11;6;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4;8;9;4;11;8;8;7;9;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TU7_A:THR.6-.;1TU7_A:TYR.7-.;1TU7_A:PHE.8-.;1TU7_A:ILE.10-.;1TU7_A:ARG.11-.;1TU7_A:GLY.12-.;1TU7_A:LEU.13-.;1TU7_A:ALA.14-.;1TU7_A:ILE.17-.;1TU7_A:ILE.33-.;1TU7_A:LYS.35-.;1TU7_A:PHE.38-.;1TU7_A:SER.39-.;1TU7_A:LYS.42-.;1TU7_A:PHE.45-.;1TU7_A:PHE.47-.;1TU7_A:GLY.48-.;1TU7_A:GLN.49-.;1TU7_A:LEU.50-.;1TU7_A:PRO.51-.;1TU7_A:CYS.52-.;1TU7_A:ILE.60-.;1TU7_A:VAL.61-.;1TU7_A:GLN.62-.;1TU7_A:SER.63-.;1TU7_A:GLY.64-.;1TU7_A:ALA.65-.;1TU7_A:ILE.66-.;1TU7_A:ARG.95-.;1TU7_A:HIS.98-.;1TU7_A:THR.102-.;1TU7_A:TYR.106-.;1TU7_A:GLY.204-.;1TU7_B:MET.89-.;1TU7_B:GLU.92-.;1TU7_B:GLY.93-.;1TU7_B:ARG.95-.;1TU7_B:ASP.96-.;1TU7_B:LEU.97-.;1TU7_B:VAL.99-.;1TU7_B:LYS.100-.;1TU7_B:GLU.124-.;1TU7_B:LYS.127-. 4.0 1.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.23;13.87;13.13;12.86;12.49;13.87;14.43;15.57;16.51;14.95;19.79;19.6;16.39;22.82;29.65;21.94;23.29;25.11;24.58;27.04 15.229999542236328;13.869999885559082;13.130000114440918;12.860000610351562;12.489999771118164;13.869999885559082;14.429999351501465;15.569999694824219;16.510000228881836;14.949999809265137;19.790000915527344;19.600000381469727;16.389999389648438;22.81999969482422;29.649999618530273;21.940000534057617;23.290000915527344;25.110000610351562;24.579999923706055;27.040000915527344 13.800000190734863;13.480000019073486;13.40999984741211;13.720000267028809;13.070000171661377;14.079999923706055;13.9399995803833;15.014999866485596;16.389999389648438;15.494999885559082;16.09000015258789;16.190000534057617;14.979999542236328;15.360000610351562;16.449999809265137;18.549999237060547;19.335000038146973;19.790000915527344;19.380000114440918;20.479999542236328 False 20.0 20.0 0.0 0.3368754386901855 0.8539137840270996 1.5 0.1814 0.1501 3.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.17 1.68 4256.0 1.4833936659999918 19.77001888444997 16.479999542236328 1.5 1.5 1TU7 True 0.0312999999999999 False True 1TU7_GSH_C 1tu7 2004-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 1.5 1tu7__1__1.A_1.B__1.C 1tu7 1 artifact 17 13 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.C A 2 1tu7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 17.562099999999997;-1.6094000000000002;24.464499999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_49_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.A_13_type:hydrophobic_contacts;1.A_95_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_95_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.G;1.F B;A 4;4 1.A_42_41;1.A_63_62;1.A_50_49;1.A_13_12;1.A_62_61;1.A_95_94;1.A_49_48;1.B_96_95 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_106_105;1.B_92_91;1.B_96_95 16.0 2.86 18.0 1.99 23.0 ['CB1,CA1', 'O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['31', '7201', '10000', '10000', '9832', '9831'] ['1.53', '1.22', '1.23', '1.23', '1.22', '1.30'] ['0.02', '0.03', '0.02', '0.02', '0.03', '0.03'] ['0.01', '0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.73', '4.23', '6.20', '7.54', '3.03', '2.92'] ['1.47', '1.35', '1.35', '1.38', '1.32', '1.40'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['31', '639', '639', '7200', '34'] ['110.17', '122.14', '113.38', '124.09', '114.19'] ['2.62', '3.53', '3.41', '2.27', '1.12'] ['5.28', '0.25', '3.50', '0.02', '0.39'] ['4.21', '-2.41', '5.05', '-3.74', '-2.42'] ['121.20', '113.64', '130.59', '115.60', '111.48'] Pass GSH -1669347 1958 1TU7__E__GSH 0.956 0.078 18.32 1.0 20.0 1.0 B 1002.0 E 2.0 . True 0.062;0.069;0.054;0.084;0.073;0.085;0.081;0.073;0.071;0.105;0.072;0.076;0.069;0.086;0.054;0.07;0.067;0.077;0.072;0.094;0.182;0.109;0.078;0.075;0.067;0.076;0.095;0.092;0.088;0.09;0.101;0.063;0.059;0.044;0.073;0.106;0.067;0.075;0.095;0.087;0.093 -0.596;-0.757;-0.581;-0.396;-0.43;-0.117;-0.15;-0.791;-0.824;0.507;-0.265;-0.168;-0.614;-0.362;-0.581;-0.569;-0.375;-0.361;-0.807;0.403;1.888;-0.188;-0.105;-0.2;-0.307;-0.508;0.184;0.128;0.445;0.051;0.45;-0.736;-0.582;-0.793;-0.228;0.557;-0.69;-0.278;0.269;0.197;0.243 0.986;0.969;0.981;0.944;0.968;0.958;0.954;0.95;0.966;0.98;0.971;0.968;0.959;0.944;0.97;0.962;0.968;0.975;0.944;0.921;0.869;0.895;0.969;0.964;0.965;0.949;0.967;0.954;0.988;0.967;0.964;0.979;0.981;0.987;0.973;0.957;0.966;0.95;0.942;0.938;0.926 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5555555555555556;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.16;11.92;11.64;11.79;12.51;13.61;14.16;18.12;11.13;11.44;11.87;11.83;11.7;12.98;14.49;15.26;16.04;12.05;12.83;13.04;12.55;12.59;13.51;13.08;14.2;14.53;16.38;21.73;22.89;24.23;22.99;23.48;13.49;14.42;15.14;15.16;14.26;17.93;21.41;18.98;13.49;14.01;13.48;14.03;13.35;14.36;15.25;15.92;14.2;15.28;15.0;15.44;16.33;18.53;18.13;14.26;14.78;13.82;15.66;15.0;17.49;19.57;20.67;23.18;13.98;14.5;14.52;14.67;14.37;16.73;21.71;25.34;26.9;13.93;14.59;13.94;14.18;14.85;17.06;15.08;14.23;14.03;14.62;15.38;14.96;13.8;13.34;11.78;12.99;13.45;13.8;16.33;15.28;16.23;16.49;16.8;16.09;16.67;18.53;18.59;19.64;19.7;19.55;16.07;15.4;15.01;14.82;16.24;16.78;16.7;17.9;14.35;13.14;13.09;13.4;12.74;13.45;14.34;12.67;14.35;14.53;14.05;13.22;13.75;14.36;15.2;14.21;14.15;14.46;16.32;15.03;16.02;18.03;17.42;13.76;13.21;13.03;13.32;14.02;11.95;11.73;11.86;11.15;12.06;11.99;12.75;12.29;24.97;25.92;26.8;27.5;26.49;32.99;36.12;38.2;39.82;25.14;24.41;24.93;23.76;23.26;21.02;19.43;18.83;19.49;19.23;18.73;25.79;26.92;27.1;27.6;27.77;31.19;21.56;21.2;20.85;19.26;21.43;23.42;25.0;27.95;28.49;15.95;15.59;15.04;15.26;14.17;15.03;15.71;14.43;16.32;16.64;16.34;14.21;14.5;13.79;15.63;13.83;14.38;13.82;14.95;15.46;13.95;14.65;14.0;14.3;14.52;14.38;14.38;13.72;14.11;13.53;13.74;15.97;17.11;21.22;13.78;14.25;13.54;12.95;12.81;14.15;13.43;14.16;13.92;12.45;12.96;12.34;13.1;13.73;12.55;12.74;13.09;13.22;12.45;13.77;12.48;15.11;13.82;14.22;13.03;14.38;13.99;15.25;12.7;16.58;12.76;12.01;11.46;12.42;12.48;12.8;13.46;11.39;11.26;11.7;11.09;11.59;12.42;12.07;12.82;12.72;11.26;11.67;12.36;12.2;12.1;12.99;11.74;11.64;12.09;12.3;10.86;11.02;11.22;11.66;11.81;11.39;11.27;11.21;11.6;11.72;12.1;12.92;12.39;12.23;12.87;12.73;13.73;13.61;15.44;18.44;19.11;20.16;18.89;21.13;12.56;12.62;12.91;13.39;12.57;14.52;21.3;15.54;20.6;17.41;14.76;15.99;15.85;15.28;17.93;23.28;17.47;16.71;17.96;20.06;20.79;17.97;18.75;19.16;21.59;20.9;23.6;21.4;20.58;18.08;18.29;19.43;19.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;12;9;9;8;10;10;8;13;12;9;12;5;9;6;9;10;12;7;10;12;12;5;10;9;8;7;9;8;10;7;5;6;9;12;11;8;13;5 8;9;4;11;8;8;7;9;9;7;12;11;8;11;4;8;5;8;9;11;6;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4 8;9;4;11;8;8;7;9;9;7;12;11;8;11;4;8;5;8;9;11;6;9;11;11;4;9;8;7;6;8;7;9;6;4;5;8;11;10;7;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TU7_A:MET.89-.;1TU7_A:GLU.92-.;1TU7_A:GLY.93-.;1TU7_A:ARG.95-.;1TU7_A:ASP.96-.;1TU7_A:LEU.97-.;1TU7_A:VAL.99-.;1TU7_A:LYS.100-.;1TU7_A:LYS.127-.;1TU7_B:THR.6-.;1TU7_B:TYR.7-.;1TU7_B:PHE.8-.;1TU7_B:ILE.10-.;1TU7_B:ARG.11-.;1TU7_B:GLY.12-.;1TU7_B:LEU.13-.;1TU7_B:ALA.14-.;1TU7_B:ILE.17-.;1TU7_B:LYS.35-.;1TU7_B:PHE.38-.;1TU7_B:SER.39-.;1TU7_B:LYS.42-.;1TU7_B:PHE.45-.;1TU7_B:PHE.47-.;1TU7_B:GLY.48-.;1TU7_B:GLN.49-.;1TU7_B:LEU.50-.;1TU7_B:PRO.51-.;1TU7_B:CYS.52-.;1TU7_B:ILE.60-.;1TU7_B:VAL.61-.;1TU7_B:GLN.62-.;1TU7_B:SER.63-.;1TU7_B:GLY.64-.;1TU7_B:ALA.65-.;1TU7_B:ILE.66-.;1TU7_B:ARG.95-.;1TU7_B:HIS.98-.;1TU7_B:THR.102-.;1TU7_B:TYR.106-.;1TU7_B:GLY.204-. 4.0 1.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 13.76;12.92;13.48;12.36;13.28;12.83;12.94;15.85;17.52;17.22;19.13;19.81;16.92;21.61;28.6;21.54;22.48;24.06;25.37;24.78 13.760000228881836;12.920000076293945;13.479999542236328;12.360000610351562;13.279999732971191;12.829999923706055;12.9399995803833;15.850000381469727;17.520000457763672;17.220001220703125;19.130001068115234;19.809999465942383;16.920000076293945;21.610000610351562;28.600000381469727;21.540000915527344;22.479999542236328;24.059999465942383;25.369998931884766;24.780000686645508 14.320000171661377;13.829999923706055;13.769999980926514;13.53499984741211;13.760000228881836;14.34000015258789;14.260000228881836;15.329999923706055;17.320000648498535;15.850000381469727;16.670000076293945;16.920000076293945;15.850000381469727;16.160000801086426;16.160000801086426;18.829999923706055;19.755000114440918;19.755000114440918;21.325000762939453;19.59500026702881 False 20.0 20.0 0.0 0.3306417465209961 0.8539137840270996 1.5 0.1814 0.1501 3.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.17 1.68 4256.0 1.4833936659999918 19.77001888444997 16.479999542236328 1.5 1.5 1TU7 True 0.0312999999999999 False True 1TU7_GSH_E 1tu7 2004-06-24 dimeric X-RAY DIFFRACTION TRANSFERASE 1.5 1tu7__1__1.A_1.B__1.E 1tu7 1 artifact 17 14 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.E B 2 1tu7__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 9.5929;-3.8762999999999996;4.80175 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 14 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_49_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_49_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_95_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_95_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8042647,SCOP2__8042644,SCOP2__8030268,SCOP2__8030265,Pfam__PF02798,Pfam__PF14497,UniProt__P46427;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8042647,SCOP2B__8042644,Pfam__PF02798,Pfam__PF14497,UniProt__P46427 1.G;1.F B;A 4;4 1.B_50_49;1.B_42_41;1.B_95_94;1.B_13_12;1.B_49_48;1.B_62_61;1.B_64_63;1.B_63_62;1.A_96_95 1.A_92_91;1.A_96_95;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94 15.0 2.73 18.0 1.6 23.0 ['O12,C1,CA1,N1'] ['677'] ['106.58'] ['39.80'] ['0.22'] ['4.28'] ['-42.24'] ['OE1,CD1', 'O2,C2', 'O31,C3'] ['10000', '10000', '9832'] ['1.23', '1.23', '1.22'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['6.52', '6.63', '5.98'] ['1.36', '1.36', '1.41'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '93', '639', '7200', '303', '9832'] ['110.17', '110.30', '122.14', '124.09', '112.74', '123.30'] ['2.62', '2.38', '3.53', '2.27', '3.47', '2.49'] ['3.28', '0.14', '0.17', '0.07', '0.08', '0.00'] ['3.44', '2.29', '2.15', '-2.95', '2.77', '-2.03'] ['119.20', '115.76', '129.72', '117.38', '122.38', '118.24'] Pass GSH -1674085 118 5YVN__B__GSH 0.964 0.07 13.69 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.072;0.067;0.055;0.065;0.05;0.065;0.066;0.079;0.067;0.075;0.085;0.096;0.067;0.079;0.107;0.082;0.05;0.077;0.057;0.077;0.051;0.073;0.09;0.086;0.094;0.091;0.064;0.057;0.069;0.092;0.067;0.065;0.059;0.096;0.099;0.279 0.031;-0.241;-0.593;-0.261;-0.532;-0.295;-0.227;0.169;-0.645;-0.373;0.298;0.636;-0.315;-0.01;-0.02;-0.464;-0.777;0.151;-0.518;0.151;-0.49;-0.208;0.437;0.204;0.57;0.691;-0.694;-0.45;-0.099;0.491;-0.185;-0.295;-0.387;0.033;0.907;7.219 0.979;0.985;0.993;0.978;0.989;0.976;0.968;0.985;0.977;0.982;0.982;0.968;0.97;0.962;0.91;0.945;0.981;0.96;0.97;0.958;0.972;0.975;0.961;0.966;0.976;0.952;0.969;0.978;0.977;0.967;0.979;0.958;0.975;0.931;0.9;0.778 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.91;8.83;9.09;9.57;9.16;8.57;10.22;9.75;10.69;11.35;11.25;12.52;8.55;8.86;8.48;9.45;9.34;9.52;9.23;9.56;9.28;10.66;9.3;11.69;12.55;15.24;11.05;12.09;12.76;15.51;14.12;14.95;18.15;15.47;20.14;18.18;19.45;11.99;13.31;9.88;10.21;11.51;12.42;10.38;9.16;9.26;10.36;10.25;10.1;11.76;9.06;8.93;9.24;9.28;8.87;8.85;9.06;11.2;10.09;11.34;11.61;9.21;8.52;7.7;8.57;9.65;7.94;8.08;7.19;8.9;8.83;10.24;10.55;12.04;12.29;7.95;7.53;8.35;8.47;8.44;7.72;7.76;8.2;9.25;10.09;9.86;8.17;8.76;7.95;8.53;7.14;8.43;8.8;9.98;9.96;10.72;11.53;11.58;11.13;12.54;12.04;11.39;13.27;14.04;15.27;14.16;15.8;18.02;16.0;13.71;14.55;17.33;20.7;15.24;13.53;14.76;14.58;15.24;17.87;21.06;26.83;20.68;26.42;31.99;38.12;40.28;18.05;18.18;16.27;20.73;17.96;18.07;19.93;20.03;17.69;14.93;14.13;14.38;13.61;13.3;11.04;11.23;13.4;11.69;11.75;11.38;14.98;14.56;16.26;19.07;19.44;20.76;23.24;21.3;24.57;21.62;21.59;13.23;12.35;14.37;14.17;12.91;11.62;12.66;12.21;16.17;15.62;14.57;16.78;16.16;19.29;23.35;18.39;24.42;19.49;20.4;13.29;14.93;12.96;14.12;11.46;10.9;11.02;10.83;11.87;11.15;13.83;15.32;10.35;9.98;9.19;10.36;8.73;10.41;10.58;7.96;8.23;7.5;9.06;9.08;9.2;8.17;7.54;7.67;7.74;9.63;8.86;10.29;10.79;9.22;8.99;10.29;10.18;12.26;14.52;17.85;20.65;21.04;16.38;20.02;23.78;9.14;8.34;9.36;10.15;10.38;12.73;16.39;16.33;19.39;8.13;8.09;8.72;8.44;8.73;9.3;8.12;8.98;8.32;8.81;10.13;8.72;8.89;8.36;8.51;8.81;9.93;10.7;11.07;7.71;8.22;8.07;8.9;8.14;8.77;9.56;13.85;15.15;16.66;17.62;15.22;15.26;12.99;10.75;11.01;12.25;14.02;10.61;10.92;11.93;9.9;12.3;10.99;8.72;10.61;9.22;9.92;16.63;16.77;17.14;17.41;17.7;16.42;19.05;19.55;22.26;16.45;19.39;24.35;23.45;23.6;24.14;21.7;20.75;20.07;20.77;19.5;20.22;20.12;24.94;24.21;32.37;37.68;25.08;36.85;43.58;41.48;46.55;44.58;49.51;60.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;8;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YVN_A:TYR.27-.;5YVN_A:SER.28-.;5YVN_A:MET.29-.;5YVN_A:PHE.31-.;5YVN_A:CYS.32-.;5YVN_A:PRO.33-.;5YVN_A:PHE.34-.;5YVN_A:ALA.35-.;5YVN_A:GLU.36-.;5YVN_A:ARG.37-.;5YVN_A:THR.38-.;5YVN_A:ILE.54-.;5YVN_A:ASN.55-.;5YVN_A:LEU.56-.;5YVN_A:LYS.57-.;5YVN_A:LYS.59-.;5YVN_A:PHE.63-.;5YVN_A:PHE.64-.;5YVN_A:ASN.67-.;5YVN_A:PHE.69-.;5YVN_A:GLY.70-.;5YVN_A:LEU.71-.;5YVN_A:VAL.72-.;5YVN_A:PRO.73-.;5YVN_A:VAL.74-.;5YVN_A:TYR.84-.;5YVN_A:GLU.85-.;5YVN_A:SER.86-.;5YVN_A:ALA.87-.;5YVN_A:ILE.88-.;5YVN_A:THR.89-.;5YVN_A:PRO.124-.;5YVN_A:TRP.180-.;5YVN_A:ARG.183-.;5YVN_A:PHE.225-.;5YVN_A:TYR.229-. 0.0 0.0 1.0 0.0 0.0 False True B . 2.0 20.0 20.0 0.0 False 13.17;10.39;8.99;9.52;9.84;10.4;10.38;12.48;14.07;11.32;12.92;12.57;11.57;11.25;20.19;15.23;16.58;20.81;21.05;21.16 13.170000076293945;10.390000343322754;8.989999771118164;9.520000457763672;9.84000015258789;10.399999618530273;10.380000114440918;12.479999542236328;14.069999694824219;11.320000648498535;12.920000076293945;12.569999694824219;11.569999694824219;11.25;20.190000534057617;15.229999542236328;16.579999923706055;20.809999465942383;21.049999237060547;21.15999984741211 11.15000057220459;10.610000610351562;10.155000686645508;10.09000015258789;9.860000610351562;10.899999618530273;10.899999618530273;11.25;11.59000015258789;10.960000038146973;11.510000228881836;12.940000057220459;12.315000057220459;11.539999961853027;11.175000190734863;14.120000839233398;14.670000076293945;15.239999771118164;16.68000030517578;15.28000020980835 False 20.0 20.0 0.0 0.1712708473205566 0.5425879955291748 1.33 0.1941 0.1747 1.28 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.84 5.88 2262.0 0.8510987387036648 21.084587481345554 18.045000076293945 1.33 1.33 ? 5YVN True 0.0194 False False 5YVN_GSH_B 5yvn 2017-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.33 5yvn__1__1.A__1.B 5yvn 1 artifact 20 12 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.A;2.A A;A 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.B A 2 5yvn__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 15.056400000000002;-9.08315;13.848249999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 20 12 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrophobic_contacts;1.A_34_type:hydrophobic_contacts;1.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_229_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.A;2.A A;A 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.G A 5 1.A_37_33;1.A_71_67;1.A_59_55;1.A_85_81;1.A_86_82;1.A_229_225;1.A_72_68;1.A_34_30;1.A_87_83 1.A_29_25;1.A_31_27;1.A_32_28;1.A_33_29;1.A_34_30;1.A_35_31;1.A_37_33;1.A_56_52;1.A_59_55;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.A_73_69;1.A_84_80;1.A_85_81;1.A_86_82;1.A_87_83;1.A_229_225;2.A_118_114 14.0 1.68 18.0 1.21 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.70'] ['18.18'] ['0.08'] ['4.63'] ['132.19'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.98', '-2.27', '-4.21', '-3.26'] ['1.20', '1.18', '1.15', '1.19'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.75', '0.42'] ['2.88', '2.41'] ['117.43', '121.11'] ['SG2'] ['2.33'] ['1.27'] ['0'] Fail GSH -1674090 123 5YVN__B__GSH 0.964 0.07 13.69 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.072;0.067;0.055;0.065;0.05;0.065;0.066;0.079;0.067;0.075;0.085;0.096;0.067;0.079;0.107;0.082;0.05;0.077;0.057;0.077;0.051;0.073;0.09;0.086;0.094;0.091;0.064;0.057;0.069;0.092;0.067;0.065;0.059;0.096;0.099;0.279 0.031;-0.241;-0.593;-0.261;-0.532;-0.295;-0.227;0.169;-0.645;-0.373;0.298;0.636;-0.315;-0.01;-0.02;-0.464;-0.777;0.151;-0.518;0.151;-0.49;-0.208;0.437;0.204;0.57;0.691;-0.694;-0.45;-0.099;0.491;-0.185;-0.295;-0.387;0.033;0.907;7.219 0.979;0.985;0.993;0.978;0.989;0.976;0.968;0.985;0.977;0.982;0.982;0.968;0.97;0.962;0.91;0.945;0.981;0.96;0.97;0.958;0.972;0.975;0.961;0.966;0.976;0.952;0.969;0.978;0.977;0.967;0.979;0.958;0.975;0.931;0.9;0.778 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.91;8.83;9.09;9.57;9.16;8.57;10.22;9.75;10.69;11.35;11.25;12.52;8.55;8.86;8.48;9.45;9.34;9.52;9.23;9.56;9.28;10.66;9.3;11.69;12.55;15.24;11.05;12.09;12.76;15.51;14.12;14.95;18.15;15.47;20.14;18.18;19.45;11.99;13.31;9.88;10.21;11.51;12.42;10.38;9.16;9.26;10.36;10.25;10.1;11.76;9.06;8.93;9.24;9.28;8.87;8.85;9.06;11.2;10.09;11.34;11.61;9.21;8.52;7.7;8.57;9.65;7.94;8.08;7.19;8.9;8.83;10.24;10.55;12.04;12.29;7.95;7.53;8.35;8.47;8.44;7.72;7.76;8.2;9.25;10.09;9.86;8.17;8.76;7.95;8.53;7.14;8.43;8.8;9.98;9.96;10.72;11.53;11.58;11.13;12.54;12.04;11.39;13.27;14.04;15.27;14.16;15.8;18.02;16.0;13.71;14.55;17.33;20.7;15.24;13.53;14.76;14.58;15.24;17.87;21.06;26.83;20.68;26.42;31.99;38.12;40.28;18.05;18.18;16.27;20.73;17.96;18.07;19.93;20.03;17.69;14.93;14.13;14.38;13.61;13.3;11.04;11.23;13.4;11.69;11.75;11.38;14.98;14.56;16.26;19.07;19.44;20.76;23.24;21.3;24.57;21.62;21.59;13.23;12.35;14.37;14.17;12.91;11.62;12.66;12.21;16.17;15.62;14.57;16.78;16.16;19.29;23.35;18.39;24.42;19.49;20.4;13.29;14.93;12.96;14.12;11.46;10.9;11.02;10.83;11.87;11.15;13.83;15.32;10.35;9.98;9.19;10.36;8.73;10.41;10.58;7.96;8.23;7.5;9.06;9.08;9.2;8.17;7.54;7.67;7.74;9.63;8.86;10.29;10.79;9.22;8.99;10.29;10.18;12.26;14.52;17.85;20.65;21.04;16.38;20.02;23.78;9.14;8.34;9.36;10.15;10.38;12.73;16.39;16.33;19.39;8.13;8.09;8.72;8.44;8.73;9.3;8.12;8.98;8.32;8.81;10.13;8.72;8.89;8.36;8.51;8.81;9.93;10.7;11.07;7.71;8.22;8.07;8.9;8.14;8.77;9.56;13.85;15.15;16.66;17.62;15.22;15.26;12.99;10.75;11.01;12.25;14.02;10.61;10.92;11.93;9.9;12.3;10.99;8.72;10.61;9.22;9.92;16.63;16.77;17.14;17.41;17.7;16.42;19.05;19.55;22.26;16.45;19.39;24.35;23.45;23.6;24.14;21.7;20.75;20.07;20.77;19.5;20.22;20.12;24.94;24.21;32.37;37.68;25.08;36.85;43.58;41.48;46.55;44.58;49.51;60.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B 13;7;9;12;7;8;12;6;10;12;8;9;9;9;10;10;12;12;9;12;5;9;8;8;8;13;10;7;6;9;8;8;15;12;12;13 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;11;12 12;6;8;11;6;7;11;5;9;11;7;8;8;8;9;9;11;11;8;11;4;8;7;7;7;12;9;6;5;8;7;7;14;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5YVN_A:TYR.27-.;5YVN_A:SER.28-.;5YVN_A:MET.29-.;5YVN_A:PHE.31-.;5YVN_A:CYS.32-.;5YVN_A:PRO.33-.;5YVN_A:PHE.34-.;5YVN_A:ALA.35-.;5YVN_A:GLU.36-.;5YVN_A:ARG.37-.;5YVN_A:THR.38-.;5YVN_A:ILE.54-.;5YVN_A:ASN.55-.;5YVN_A:LEU.56-.;5YVN_A:LYS.57-.;5YVN_A:LYS.59-.;5YVN_A:PHE.63-.;5YVN_A:PHE.64-.;5YVN_A:ASN.67-.;5YVN_A:PHE.69-.;5YVN_A:GLY.70-.;5YVN_A:LEU.71-.;5YVN_A:VAL.72-.;5YVN_A:PRO.73-.;5YVN_A:VAL.74-.;5YVN_A:TYR.84-.;5YVN_A:GLU.85-.;5YVN_A:SER.86-.;5YVN_A:ALA.87-.;5YVN_A:ILE.88-.;5YVN_A:THR.89-.;5YVN_A:PRO.124-.;5YVN_A:TRP.180-.;5YVN_A:ARG.183-.;5YVN_A:PHE.225-.;5YVN_A:TYR.229-. 0.0 0.0 1.0 0.0 0.0 False True B . 2.0 20.0 20.0 0.0 False 13.17;10.39;8.99;9.52;9.84;10.4;10.38;12.48;14.07;11.32;12.92;12.57;11.57;11.25;20.19;15.23;16.58;20.81;21.05;21.16 13.170000076293945;10.390000343322754;8.989999771118164;9.520000457763672;9.84000015258789;10.399999618530273;10.380000114440918;12.479999542236328;14.069999694824219;11.320000648498535;12.920000076293945;12.569999694824219;11.569999694824219;11.25;20.190000534057617;15.229999542236328;16.579999923706055;20.809999465942383;21.049999237060547;21.15999984741211 11.15000057220459;10.610000610351562;10.155000686645508;10.09000015258789;9.860000610351562;10.899999618530273;10.899999618530273;11.25;11.59000015258789;10.960000038146973;11.510000228881836;12.940000057220459;12.315000057220459;11.539999961853027;11.175000190734863;14.120000839233398;14.670000076293945;15.239999771118164;16.68000030517578;15.28000020980835 False 20.0 20.0 0.0 0.1712708473205566 0.5425879955291748 1.33 0.1941 0.1747 1.28 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 86.84 5.88 2262.0 0.8510987387036648 21.084587481345554 18.045000076293945 1.33 1.33 ? 5YVN True 0.0194 False False 5YVN_GSH_B 5yvn 2017-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.33 5yvn__1__2.A__2.B 5yvn 1 artifact 20 12 2.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.A;2.A A;A 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 2.B A 2 5yvn__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 0.3380500000000001;-17.58075;32.835750000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 9 20 12 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_85_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_71_type:hydrophobic_contacts;2.A_34_type:hydrophobic_contacts;2.A_59_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_229_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False 2.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 1.A;2.A A;A 1;1 241;241 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037550,SCOP2B__8044377,Pfam__PF14497,Pfam__PF13409,UniProt__P78417-3,UniProt__P78417-2,UniProt__P78417-1,UniProt__P78417 2.G A 5 2.A_59_55;2.A_71_67;2.A_34_30;2.A_85_81;2.A_72_68;2.A_87_83;2.A_86_82;2.A_229_225;2.A_37_33 1.A_118_114;2.A_29_25;2.A_31_27;2.A_32_28;2.A_33_29;2.A_34_30;2.A_35_31;2.A_37_33;2.A_56_52;2.A_59_55;2.A_69_65;2.A_70_66;2.A_71_67;2.A_72_68;2.A_73_69;2.A_84_80;2.A_85_81;2.A_86_82;2.A_87_83;2.A_229_225 14.0 1.68 18.0 1.21 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.70'] ['18.18'] ['0.08'] ['4.63'] ['132.19'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.98', '-2.27', '-4.21', '-3.26'] ['1.20', '1.18', '1.15', '1.19'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.75', '0.42'] ['2.88', '2.41'] ['117.43', '121.11'] ['SG2'] ['2.33'] ['1.27'] ['0'] Fail GSH -1677812 9 7EBV__E__GSH 0.96 0.079 19.63 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.061;0.1;0.062;0.067;0.052;0.075;0.074;0.077;0.054;0.082;0.049;0.071;0.065;0.058;0.061;0.081;0.065;0.061;0.065;0.057;0.069;0.074;0.055;0.079;0.066;0.054;0.076;0.064;0.084;0.076;0.054;0.051;0.073;0.069;0.082;0.097;0.064;0.19;0.059;0.23 -0.642;0.367;-0.522;-0.424;-0.755;-0.33;-0.569;-0.27;-0.961;-0.208;-0.791;-0.539;-0.517;-0.659;-0.556;-0.238;-0.475;-0.522;-0.631;-0.645;-0.511;-0.449;-0.683;-0.325;-0.442;-0.692;-0.154;-0.772;-0.139;-0.389;-0.736;-0.793;-0.228;-0.39;-0.403;-0.324;-0.482;1.438;-0.6;nan 0.961;0.938;0.971;0.975;0.976;0.969;0.957;0.936;0.974;0.946;0.978;0.971;0.969;0.981;0.966;0.943;0.961;0.983;0.968;0.978;0.976;0.967;0.988;0.955;0.97;0.97;0.948;0.956;0.935;0.971;0.982;0.979;0.952;0.969;0.942;0.948;0.957;0.812;0.972;0.796 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.43876;18.27289;18.02956;18.06416;20.34261;22.23369;22.64108;23.3892;19.67192;20.42548;20.20934;22.06809;22.82044;26.50478;31.01028;32.92775;20.48848;19.23826;15.80243;17.76176;19.19912;21.83302;16.67605;16.64926;16.12408;15.83516;16.39161;21.26237;20.76981;14.49588;14.61338;15.87965;14.94596;17.4507;18.46444;15.8314;14.5481;13.79007;15.33211;16.31793;15.50091;15.30344;15.05008;15.54756;15.72387;17.98773;17.32436;15.81552;16.79847;16.6014;17.73188;18.81957;17.27753;20.33875;15.6684;14.69063;17.56709;15.93991;15.72117;17.14834;15.59389;15.58524;15.61344;19.18645;19.01803;15.64009;16.74595;17.69515;16.17684;17.92662;18.64728;18.3488;16.96646;19.42165;22.42731;23.96309;16.24247;14.67344;14.79349;15.65011;13.52676;14.06311;16.24523;16.32524;18.61666;19.57282;14.76381;14.06007;13.38851;16.43559;14.77358;17.40378;19.23404;19.87992;14.39953;14.1662;16.86975;13.46413;13.84363;13.62797;14.77621;15.67856;16.78724;14.57903;15.60878;15.9941;14.50243;14.79935;15.29354;15.79483;13.3914;14.22718;14.72317;14.10001;14.68077;14.7786;17.53891;17.55297;18.12293;15.73601;14.92997;15.49767;15.01654;17.03122;14.73276;15.89547;17.42202;18.3421;13.88508;15.91576;16.59217;16.94901;14.75792;18.95688;20.55938;22.27157;24.30387;26.29623;12.86535;13.89807;12.85486;14.58295;15.80361;14.51317;14.52968;14.1859;14.59563;13.75434;15.01969;16.84565;13.79938;14.87846;15.22318;13.92709;14.71679;13.97793;13.94957;13.35535;11.98932;13.75972;14.73498;12.15728;13.73339;14.26109;13.43353;13.83584;12.98197;13.50708;14.68502;14.72521;16.02061;14.69035;13.64534;12.62368;13.05555;14.45887;13.02605;13.46666;14.17364;12.15452;13.1866;12.43708;13.08354;14.16049;15.35608;15.98937;17.17028;12.77396;11.75915;13.80618;14.25638;13.14671;13.58602;13.39073;13.78883;12.9303;14.50391;13.51171;13.70239;14.00576;15.27644;14.19709;14.28214;11.96801;14.91817;15.09754;16.1701;13.7588;13.25467;13.95582;15.06005;15.56503;13.69169;14.23113;15.311;14.95249;13.17723;14.11459;15.54902;16.85255;13.93651;14.98401;16.5806;15.24091;13.75364;12.56942;12.25749;12.91353;12.22777;14.66187;15.61603;15.49315;13.10974;13.13163;13.20879;14.22481;13.34144;13.87292;17.41678;16.33527;12.68599;13.4574;13.24821;16.20545;12.0594;12.73711;15.90309;16.24667;13.41881;16.55608;16.30467;19.75806;17.25455;14.86851;16.05553;16.30167;16.79501;15.95593;17.02603;17.79213;22.02617;20.36145;23.56414;21.40291;14.72062;16.48353;17.82348;20.20162;18.93365;19.65189;22.06993;25.64138;21.5313;16.46455;19.07796;21.04888;22.98615;24.30152;21.77632;35.17658;34.8212;34.09921;18.91289;19.52356;24.52951;25.01582;23.25841;27.11808;36.884;37.40914;39.48098;45.16904;40.94128;42.35266;47.81508;45.36235;45.80214;52.21596;44.94632;14.58543;14.86544;14.20338;14.95052;17.17974;17.23139;15.02856;42.23491;46.89844;44.66573;45.63814;42.93648;48.12651;38.69667;40.9509;43.39884;35.26189;45.47118;41.13453;41.39916;38.72198;33.45366;38.22442;36.45697;38.04023;39.40469;39.23287;41.94337 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;12;8;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;7;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;7;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_A:ASP.16-.;7EBV_A:ILE.18-.;7EBV_A:SER.19-.;7EBV_A:PRO.20-.;7EBV_A:PRO.21-.;7EBV_A:VAL.22-.;7EBV_A:ARG.23-.;7EBV_A:VAL.25-.;7EBV_A:VAL.43-.;7EBV_A:LEU.45-.;7EBV_A:HIS.50-.;7EBV_A:LEU.51-.;7EBV_A:PHE.55-.;7EBV_A:ASN.59-.;7EBV_A:PRO.60-.;7EBV_A:LEU.61-.;7EBV_A:HIS.62-.;7EBV_A:ALA.63-.;7EBV_A:VAL.64-.;7EBV_A:PRO.65-.;7EBV_A:VAL.66-.;7EBV_A:LEU.74-.;7EBV_A:THR.75-.;7EBV_A:ASP.76-.;7EBV_A:SER.77-.;7EBV_A:HIS.78-.;7EBV_A:ALA.79-.;7EBV_A:ILE.80-.;7EBV_A:ILE.81-.;7EBV_A:LEU.109-.;7EBV_A:ASN.112-.;7EBV_A:ASN.113-.;7EBV_A:ALA.114-.;7EBV_A:PHE.117-.;7EBV_A:GLN.118-.;7EBV_A:GLU.120-.;7EBV_A:SER.121-.;7EBV_A:ARG.125-.;7EBV_A:PRO.171-.;7EBV_F:LU2..-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.48383;17.29007;17.15289;15.1718;15.91889;14.87083;18.1286;19.90272;21.79638;15.58676;16.2267;17.95937;16.58941;16.72572;20.97701;20.21162;23.60093;29.45347;35.47237;23.02783 16.483829498291016;17.290071487426758;17.152889251708984;15.17180061340332;15.918889999389648;14.870829582214355;18.12860107421875;19.902719497680664;21.7963809967041;15.586759567260742;16.226701736450195;17.959369659423828;16.58941078186035;16.725719451904297;20.977008819580078;20.211620330810547;23.60093116760254;29.45347023010254;35.47237014770508;23.027830123901367 15.586759567260742;15.27643871307373;14.949224472045898;15.08783483505249;14.719979763031006;15.918889999389648;15.895469665527344;16.87657928466797;19.199119567871094;17.22148036956787;19.572818756103516;18.956878662109375;17.450698852539062;19.622368812561035;19.902719497680664;20.132083892822266;18.63197135925293;19.72636890411377;21.38669490814209;19.095459938049316 False 20.0 20.0 0.0 1.326568841934204 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_E 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__1__1.A__1.E_1.F 7ebv 1 holo 41 16 1.A A 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.E;1.F A;A 2;3 7ebv__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -15.4364;47.32665000000001;-31.2871 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 11 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_117_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.U;1.U;1.F A;A;A 5;5;3 1.A_113_105;1.A_76_68;1.A_78_70;1.A_50_42;1.A_77_69;1.A_117_109;1.A_75_67;1.A_64_56;1.A_62_54 1.A_19_11;1.A_20_12;1.A_21_13;1.A_45_37;1.A_50_42;1.A_51_43;1.A_61_53;1.A_62_54;1.A_63_55;1.A_64_56;1.A_65_57;1.A_75_67;1.A_76_68;1.A_77_69;1.A_78_70;1.A_113_105;1.A_117_109;1.A_118_110;1.A_125_117;2.A_110_102;2.A_114_106;2.A_115_107 15.0 0.69 18.0 0.83 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.66'] ['22.66'] ['0.21'] ['3.91'] ['142.24'] Some GSH -1677816 13 7EBV__E__GSH 0.96 0.079 19.63 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.061;0.1;0.062;0.067;0.052;0.075;0.074;0.077;0.054;0.082;0.049;0.071;0.065;0.058;0.061;0.081;0.065;0.061;0.065;0.057;0.069;0.074;0.055;0.079;0.066;0.054;0.076;0.064;0.084;0.076;0.054;0.051;0.073;0.069;0.082;0.097;0.064;0.19;0.059;0.23 -0.642;0.367;-0.522;-0.424;-0.755;-0.33;-0.569;-0.27;-0.961;-0.208;-0.791;-0.539;-0.517;-0.659;-0.556;-0.238;-0.475;-0.522;-0.631;-0.645;-0.511;-0.449;-0.683;-0.325;-0.442;-0.692;-0.154;-0.772;-0.139;-0.389;-0.736;-0.793;-0.228;-0.39;-0.403;-0.324;-0.482;1.438;-0.6;nan 0.961;0.938;0.971;0.975;0.976;0.969;0.957;0.936;0.974;0.946;0.978;0.971;0.969;0.981;0.966;0.943;0.961;0.983;0.968;0.978;0.976;0.967;0.988;0.955;0.97;0.97;0.948;0.956;0.935;0.971;0.982;0.979;0.952;0.969;0.942;0.948;0.957;0.812;0.972;0.796 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.43876;18.27289;18.02956;18.06416;20.34261;22.23369;22.64108;23.3892;19.67192;20.42548;20.20934;22.06809;22.82044;26.50478;31.01028;32.92775;20.48848;19.23826;15.80243;17.76176;19.19912;21.83302;16.67605;16.64926;16.12408;15.83516;16.39161;21.26237;20.76981;14.49588;14.61338;15.87965;14.94596;17.4507;18.46444;15.8314;14.5481;13.79007;15.33211;16.31793;15.50091;15.30344;15.05008;15.54756;15.72387;17.98773;17.32436;15.81552;16.79847;16.6014;17.73188;18.81957;17.27753;20.33875;15.6684;14.69063;17.56709;15.93991;15.72117;17.14834;15.59389;15.58524;15.61344;19.18645;19.01803;15.64009;16.74595;17.69515;16.17684;17.92662;18.64728;18.3488;16.96646;19.42165;22.42731;23.96309;16.24247;14.67344;14.79349;15.65011;13.52676;14.06311;16.24523;16.32524;18.61666;19.57282;14.76381;14.06007;13.38851;16.43559;14.77358;17.40378;19.23404;19.87992;14.39953;14.1662;16.86975;13.46413;13.84363;13.62797;14.77621;15.67856;16.78724;14.57903;15.60878;15.9941;14.50243;14.79935;15.29354;15.79483;13.3914;14.22718;14.72317;14.10001;14.68077;14.7786;17.53891;17.55297;18.12293;15.73601;14.92997;15.49767;15.01654;17.03122;14.73276;15.89547;17.42202;18.3421;13.88508;15.91576;16.59217;16.94901;14.75792;18.95688;20.55938;22.27157;24.30387;26.29623;12.86535;13.89807;12.85486;14.58295;15.80361;14.51317;14.52968;14.1859;14.59563;13.75434;15.01969;16.84565;13.79938;14.87846;15.22318;13.92709;14.71679;13.97793;13.94957;13.35535;11.98932;13.75972;14.73498;12.15728;13.73339;14.26109;13.43353;13.83584;12.98197;13.50708;14.68502;14.72521;16.02061;14.69035;13.64534;12.62368;13.05555;14.45887;13.02605;13.46666;14.17364;12.15452;13.1866;12.43708;13.08354;14.16049;15.35608;15.98937;17.17028;12.77396;11.75915;13.80618;14.25638;13.14671;13.58602;13.39073;13.78883;12.9303;14.50391;13.51171;13.70239;14.00576;15.27644;14.19709;14.28214;11.96801;14.91817;15.09754;16.1701;13.7588;13.25467;13.95582;15.06005;15.56503;13.69169;14.23113;15.311;14.95249;13.17723;14.11459;15.54902;16.85255;13.93651;14.98401;16.5806;15.24091;13.75364;12.56942;12.25749;12.91353;12.22777;14.66187;15.61603;15.49315;13.10974;13.13163;13.20879;14.22481;13.34144;13.87292;17.41678;16.33527;12.68599;13.4574;13.24821;16.20545;12.0594;12.73711;15.90309;16.24667;13.41881;16.55608;16.30467;19.75806;17.25455;14.86851;16.05553;16.30167;16.79501;15.95593;17.02603;17.79213;22.02617;20.36145;23.56414;21.40291;14.72062;16.48353;17.82348;20.20162;18.93365;19.65189;22.06993;25.64138;21.5313;16.46455;19.07796;21.04888;22.98615;24.30152;21.77632;35.17658;34.8212;34.09921;18.91289;19.52356;24.52951;25.01582;23.25841;27.11808;36.884;37.40914;39.48098;45.16904;40.94128;42.35266;47.81508;45.36235;45.80214;52.21596;44.94632;14.58543;14.86544;14.20338;14.95052;17.17974;17.23139;15.02856;42.23491;46.89844;44.66573;45.63814;42.93648;48.12651;38.69667;40.9509;43.39884;35.26189;45.47118;41.13453;41.39916;38.72198;33.45366;38.22442;36.45697;38.04023;39.40469;39.23287;41.94337 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;12;8;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;7;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;7;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_A:ASP.16-.;7EBV_A:ILE.18-.;7EBV_A:SER.19-.;7EBV_A:PRO.20-.;7EBV_A:PRO.21-.;7EBV_A:VAL.22-.;7EBV_A:ARG.23-.;7EBV_A:VAL.25-.;7EBV_A:VAL.43-.;7EBV_A:LEU.45-.;7EBV_A:HIS.50-.;7EBV_A:LEU.51-.;7EBV_A:PHE.55-.;7EBV_A:ASN.59-.;7EBV_A:PRO.60-.;7EBV_A:LEU.61-.;7EBV_A:HIS.62-.;7EBV_A:ALA.63-.;7EBV_A:VAL.64-.;7EBV_A:PRO.65-.;7EBV_A:VAL.66-.;7EBV_A:LEU.74-.;7EBV_A:THR.75-.;7EBV_A:ASP.76-.;7EBV_A:SER.77-.;7EBV_A:HIS.78-.;7EBV_A:ALA.79-.;7EBV_A:ILE.80-.;7EBV_A:ILE.81-.;7EBV_A:LEU.109-.;7EBV_A:ASN.112-.;7EBV_A:ASN.113-.;7EBV_A:ALA.114-.;7EBV_A:PHE.117-.;7EBV_A:GLN.118-.;7EBV_A:GLU.120-.;7EBV_A:SER.121-.;7EBV_A:ARG.125-.;7EBV_A:PRO.171-.;7EBV_F:LU2..-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 16.48383;17.29007;17.15289;15.1718;15.91889;14.87083;18.1286;19.90272;21.79638;15.58676;16.2267;17.95937;16.58941;16.72572;20.97701;20.21162;23.60093;29.45347;35.47237;23.02783 16.483829498291016;17.290071487426758;17.152889251708984;15.17180061340332;15.918889999389648;14.870829582214355;18.12860107421875;19.902719497680664;21.7963809967041;15.586759567260742;16.226701736450195;17.959369659423828;16.58941078186035;16.725719451904297;20.977008819580078;20.211620330810547;23.60093116760254;29.45347023010254;35.47237014770508;23.027830123901367 15.586759567260742;15.27643871307373;14.949224472045898;15.08783483505249;14.719979763031006;15.918889999389648;15.895469665527344;16.87657928466797;19.199119567871094;17.22148036956787;19.572818756103516;18.956878662109375;17.450698852539062;19.622368812561035;19.902719497680664;20.132083892822266;18.63197135925293;19.72636890411377;21.38669490814209;19.095459938049316 False 20.0 20.0 0.0 1.326568841934204 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_E 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__1__2.A__2.E_2.F 7ebv 1 holo 41 16 2.A A 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.E;2.F A;A 2;3 7ebv__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 -28.525350000000003;60.4156;-42.087900000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 11 2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_117_type:hydrophobic_contacts;2.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.U;2.F;1.U A;A;A 5;3;5 2.A_50_42;2.A_64_56;2.A_78_70;2.A_75_67;2.A_76_68;2.A_117_109;2.A_62_54;2.A_113_105;2.A_77_69 1.A_110_102;1.A_114_106;1.A_115_107;2.A_19_11;2.A_20_12;2.A_21_13;2.A_45_37;2.A_50_42;2.A_51_43;2.A_61_53;2.A_62_54;2.A_63_55;2.A_64_56;2.A_65_57;2.A_75_67;2.A_76_68;2.A_77_69;2.A_78_70;2.A_113_105;2.A_117_109;2.A_118_110;2.A_125_117 15.0 0.69 18.0 0.83 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.66'] ['22.66'] ['0.21'] ['3.91'] ['142.24'] Some GSH -1677820 17 7EBV__K__GSH 0.963 0.062 19.6 1.0 20.0 1.0 B 301.0 K 2.0 . True 0.055;0.066;0.075;0.07;0.058;0.076;0.079;0.082;0.071;0.082;0.068;0.068;0.073;0.065;0.06;0.066;0.071;0.082;0.097;0.091;0.088;0.073;0.06;0.073;0.071;0.058;0.081;0.074;0.078;0.08;0.063;0.058;0.059;0.077;0.064;0.123;0.084;0.127;0.072;0.068;0.076;0.127 -0.748;-0.709;-0.261;-0.358;-0.623;-0.3;-0.483;-0.12;-0.45;-0.208;-0.416;-0.63;-0.263;-0.525;-0.578;-0.69;-0.357;-0.007;0.33;0.106;0.06;-0.479;-0.564;-0.43;-0.341;-0.613;-0.032;-0.456;-0.329;-0.268;-0.563;-0.659;-0.571;-0.137;-0.718;0.079;-0.08;0.348;-0.313;-0.374;-0.389;nan 0.967;0.962;0.966;0.967;0.976;0.978;0.945;0.965;0.965;0.941;0.978;0.978;0.96;0.974;0.971;0.975;0.954;0.974;0.949;0.963;0.967;0.971;0.979;0.967;0.985;0.975;0.965;0.971;0.951;0.97;0.984;0.979;0.965;0.955;0.963;0.934;0.93;0.843;0.97;0.959;0.948;0.856 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.23523;18.27833;21.45579;19.17641;18.19841;26.43381;26.39777;25.58649;19.27517;18.38194;19.58098;20.81589;24.81491;26.63308;33.21428;31.498;19.05834;19.7728;17.72753;16.21465;19.08136;21.51706;16.71832;15.18546;16.05439;16.07748;17.79325;19.73717;16.42303;16.2204;14.20518;15.68896;14.92243;15.63695;19.74084;15.53417;14.11289;15.69251;13.8147;15.18663;14.63204;16.51088;17.91412;14.39275;13.56845;13.22186;15.42807;14.64672;16.15443;16.34188;16.30727;15.60255;15.93222;17.24027;13.66761;12.9222;13.71332;15.21629;12.93254;15.73106;14.1284;17.91413;18.37029;21.01336;20.24102;18.41813;17.27682;18.83341;20.10571;19.31414;18.59834;19.00296;20.10806;21.16731;24.56111;22.92724;14.17396;15.14258;15.37079;15.08944;15.66963;16.45705;17.91993;17.63092;17.77964;18.39618;15.44913;16.24267;14.54845;16.85723;16.50033;20.84988;20.64815;21.4044;17.65094;16.41272;18.51883;17.38017;17.09105;13.62391;17.17224;15.42869;19.17777;15.28398;15.72882;17.26712;15.57423;14.8437;15.33091;15.49458;15.20253;16.77062;15.97518;15.59265;14.73819;17.29636;18.05271;20.65663;20.10095;17.28056;15.98415;17.7341;14.42547;16.3292;18.31416;17.56469;17.4673;22.1735;14.4443;16.62043;17.63083;16.79222;17.3797;18.15661;21.35104;21.2135;26.03757;26.6765;16.37698;14.14431;13.23455;15.51376;18.29726;14.25794;15.65108;14.71401;15.76041;14.76824;15.70649;17.63553;14.20196;13.90045;13.22714;14.261;12.70503;14.20771;13.36668;12.90562;11.04358;13.17669;15.87017;13.8125;15.80306;13.8551;13.50559;13.66676;14.92694;15.06523;14.86328;13.65171;13.65338;17.9606;13.0113;14.03368;13.51608;15.07513;14.87838;13.98285;15.08901;13.1808;12.88395;12.54953;13.45787;14.42322;15.69878;15.3063;15.97509;12.01775;14.11067;15.57461;13.79829;14.33608;14.60127;13.4279;13.91325;14.33828;14.88986;13.59253;12.89788;15.31223;15.84117;13.56847;15.17328;12.90947;13.04962;14.4637;14.26421;12.80966;12.28405;13.93347;15.51195;13.62265;14.4131;14.43585;15.50693;16.80005;12.99698;13.49749;15.92028;14.4667;13.59489;15.31759;15.12691;15.7955;13.60651;13.8985;12.71897;13.25349;11.92639;14.34448;17.16437;15.36486;13.6003;11.85884;15.30868;15.22139;11.77091;15.01766;16.5289;15.97079;13.2589;13.05785;15.46423;18.20977;13.8109;14.03456;16.05835;16.218;12.45753;14.56613;18.49456;19.45119;16.38607;14.86813;15.76261;16.1058;15.47398;17.39508;20.13612;18.79369;22.21709;17.98472;22.50636;19.20443;15.96917;15.83916;18.29759;18.09442;17.59085;20.33557;24.28328;23.90864;19.8374;14.64462;17.31525;23.52788;23.72049;18.14296;27.8933;33.07263;37.40852;37.40952;18.26941;22.50148;27.32779;26.60683;22.23499;29.88877;28.81443;32.9729;40.84072;42.94194;33.6245;28.59379;26.76157;12.89555;14.29288;14.92144;14.45322;14.87293;15.82994;14.39101;15.11508;17.98122;17.98794;18.6506;19.45075;20.0238;24.1923;21.71003;26.65314;26.30441;28.13404;26.03241;29.0946;27.99678;28.82073;35.98923;37.90174;35.72834;40.05272;40.93337;42.79645;37.47768;31.30447;35.44109;33.95114;37.17027;32.58228;35.85189;30.37074;28.24179;28.82985;27.45916;27.68059;29.52807;30.14217;30.40975 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;12;8;8;9;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;7;7;7;8;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;7;7;7;8;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_B:ASP.16-.;7EBV_B:ILE.18-.;7EBV_B:SER.19-.;7EBV_B:PRO.20-.;7EBV_B:PRO.21-.;7EBV_B:VAL.22-.;7EBV_B:ARG.23-.;7EBV_B:VAL.25-.;7EBV_B:VAL.43-.;7EBV_B:LEU.45-.;7EBV_B:HIS.50-.;7EBV_B:LEU.51-.;7EBV_B:PHE.55-.;7EBV_B:ASN.59-.;7EBV_B:PRO.60-.;7EBV_B:LEU.61-.;7EBV_B:HIS.62-.;7EBV_B:ALA.63-.;7EBV_B:VAL.64-.;7EBV_B:PRO.65-.;7EBV_B:VAL.66-.;7EBV_B:LEU.74-.;7EBV_B:THR.75-.;7EBV_B:ASP.76-.;7EBV_B:SER.77-.;7EBV_B:HIS.78-.;7EBV_B:ALA.79-.;7EBV_B:ILE.80-.;7EBV_B:ILE.81-.;7EBV_B:LEU.109-.;7EBV_B:ASN.112-.;7EBV_B:ASN.113-.;7EBV_B:ALA.114-.;7EBV_B:PHE.117-.;7EBV_B:GLN.118-.;7EBV_B:GLU.120-.;7EBV_B:SER.121-.;7EBV_B:ARG.125-.;7EBV_B:PRO.171-.;7EBV_B:THR.178-.;7EBV_B:LEU.217-.;7EBV_L:LU2..-. 0.0 0.0 2.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 16.38955;14.85247;17.66561;16.41377;17.80452;15.24932;16.61283;19.202;23.79731;16.68239;16.21208;18.13904;15.5349;18.00986;20.61709;20.53504;22.22903;28.88889;24.9231;32.3147 16.389549255371094;14.852469444274902;17.66560935974121;16.41377067565918;17.80451774597168;15.249320030212402;16.612831115722656;19.202001571655273;23.79730987548828;16.682390213012695;16.212081909179688;18.139041900634766;15.534899711608887;18.009859085083008;20.617090225219727;20.5350399017334;22.229032516479492;28.888887405395508;24.923099517822266;32.314701080322266 15.729595184326172;15.63694953918457;15.534534454345703;15.277810096740723;15.388229846954346;16.05438804626465;16.212081909179688;17.46729850769043;18.937524795532227;17.72753143310547;19.202001571655273;19.081357955932617;18.1566104888916;19.203216552734375;19.239800453186035;20.362574577331543;19.202001571655273;20.32154941558838;19.711098670959473;21.190404891967773 False 20.0 20.0 0.0 1.402456283569336 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_K 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__2__1.B__1.K_1.L 7ebv 2 holo 43 18 1.B B 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.K;1.L B;B 2;3 7ebv__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -15.741099999999998;29.1565;-5.052149999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 12 1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_117_type:hydrophobic_contacts;1.B_62_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.L;1.V B;B 3;5 1.B_113_108;1.B_76_71;1.B_78_73;1.B_50_45;1.B_77_72;1.B_21_16;1.B_117_112;1.B_64_59;1.B_62_57 1.B_18_13;1.B_19_14;1.B_20_15;1.B_21_16;1.B_45_40;1.B_50_45;1.B_51_46;1.B_61_56;1.B_62_57;1.B_63_58;1.B_64_59;1.B_65_60;1.B_75_70;1.B_76_71;1.B_77_72;1.B_78_73;1.B_113_108;1.B_117_112;1.B_118_113;1.B_125_120;2.B_110_105;2.B_114_109;2.B_115_110 15.0 0.73 18.0 0.74 23.0 ['C3,CA3,N3,C2'] ['843'] ['47.11'] ['19.94'] ['0.20'] ['4.51'] ['136.38'] Pass GSH -1677822 19 7EBV__K__GSH 0.963 0.062 19.6 1.0 20.0 1.0 B 301.0 K 2.0 . True 0.055;0.066;0.075;0.07;0.058;0.076;0.079;0.082;0.071;0.082;0.068;0.068;0.073;0.065;0.06;0.066;0.071;0.082;0.097;0.091;0.088;0.073;0.06;0.073;0.071;0.058;0.081;0.074;0.078;0.08;0.063;0.058;0.059;0.077;0.064;0.123;0.084;0.127;0.072;0.068;0.076;0.127 -0.748;-0.709;-0.261;-0.358;-0.623;-0.3;-0.483;-0.12;-0.45;-0.208;-0.416;-0.63;-0.263;-0.525;-0.578;-0.69;-0.357;-0.007;0.33;0.106;0.06;-0.479;-0.564;-0.43;-0.341;-0.613;-0.032;-0.456;-0.329;-0.268;-0.563;-0.659;-0.571;-0.137;-0.718;0.079;-0.08;0.348;-0.313;-0.374;-0.389;nan 0.967;0.962;0.966;0.967;0.976;0.978;0.945;0.965;0.965;0.941;0.978;0.978;0.96;0.974;0.971;0.975;0.954;0.974;0.949;0.963;0.967;0.971;0.979;0.967;0.985;0.975;0.965;0.971;0.951;0.97;0.984;0.979;0.965;0.955;0.963;0.934;0.93;0.843;0.97;0.959;0.948;0.856 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.23523;18.27833;21.45579;19.17641;18.19841;26.43381;26.39777;25.58649;19.27517;18.38194;19.58098;20.81589;24.81491;26.63308;33.21428;31.498;19.05834;19.7728;17.72753;16.21465;19.08136;21.51706;16.71832;15.18546;16.05439;16.07748;17.79325;19.73717;16.42303;16.2204;14.20518;15.68896;14.92243;15.63695;19.74084;15.53417;14.11289;15.69251;13.8147;15.18663;14.63204;16.51088;17.91412;14.39275;13.56845;13.22186;15.42807;14.64672;16.15443;16.34188;16.30727;15.60255;15.93222;17.24027;13.66761;12.9222;13.71332;15.21629;12.93254;15.73106;14.1284;17.91413;18.37029;21.01336;20.24102;18.41813;17.27682;18.83341;20.10571;19.31414;18.59834;19.00296;20.10806;21.16731;24.56111;22.92724;14.17396;15.14258;15.37079;15.08944;15.66963;16.45705;17.91993;17.63092;17.77964;18.39618;15.44913;16.24267;14.54845;16.85723;16.50033;20.84988;20.64815;21.4044;17.65094;16.41272;18.51883;17.38017;17.09105;13.62391;17.17224;15.42869;19.17777;15.28398;15.72882;17.26712;15.57423;14.8437;15.33091;15.49458;15.20253;16.77062;15.97518;15.59265;14.73819;17.29636;18.05271;20.65663;20.10095;17.28056;15.98415;17.7341;14.42547;16.3292;18.31416;17.56469;17.4673;22.1735;14.4443;16.62043;17.63083;16.79222;17.3797;18.15661;21.35104;21.2135;26.03757;26.6765;16.37698;14.14431;13.23455;15.51376;18.29726;14.25794;15.65108;14.71401;15.76041;14.76824;15.70649;17.63553;14.20196;13.90045;13.22714;14.261;12.70503;14.20771;13.36668;12.90562;11.04358;13.17669;15.87017;13.8125;15.80306;13.8551;13.50559;13.66676;14.92694;15.06523;14.86328;13.65171;13.65338;17.9606;13.0113;14.03368;13.51608;15.07513;14.87838;13.98285;15.08901;13.1808;12.88395;12.54953;13.45787;14.42322;15.69878;15.3063;15.97509;12.01775;14.11067;15.57461;13.79829;14.33608;14.60127;13.4279;13.91325;14.33828;14.88986;13.59253;12.89788;15.31223;15.84117;13.56847;15.17328;12.90947;13.04962;14.4637;14.26421;12.80966;12.28405;13.93347;15.51195;13.62265;14.4131;14.43585;15.50693;16.80005;12.99698;13.49749;15.92028;14.4667;13.59489;15.31759;15.12691;15.7955;13.60651;13.8985;12.71897;13.25349;11.92639;14.34448;17.16437;15.36486;13.6003;11.85884;15.30868;15.22139;11.77091;15.01766;16.5289;15.97079;13.2589;13.05785;15.46423;18.20977;13.8109;14.03456;16.05835;16.218;12.45753;14.56613;18.49456;19.45119;16.38607;14.86813;15.76261;16.1058;15.47398;17.39508;20.13612;18.79369;22.21709;17.98472;22.50636;19.20443;15.96917;15.83916;18.29759;18.09442;17.59085;20.33557;24.28328;23.90864;19.8374;14.64462;17.31525;23.52788;23.72049;18.14296;27.8933;33.07263;37.40852;37.40952;18.26941;22.50148;27.32779;26.60683;22.23499;29.88877;28.81443;32.9729;40.84072;42.94194;33.6245;28.59379;26.76157;12.89555;14.29288;14.92144;14.45322;14.87293;15.82994;14.39101;15.11508;17.98122;17.98794;18.6506;19.45075;20.0238;24.1923;21.71003;26.65314;26.30441;28.13404;26.03241;29.0946;27.99678;28.82073;35.98923;37.90174;35.72834;40.05272;40.93337;42.79645;37.47768;31.30447;35.44109;33.95114;37.17027;32.58228;35.85189;30.37074;28.24179;28.82985;27.45916;27.68059;29.52807;30.14217;30.40975 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;12;8;8;9;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;7;7;7;8;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;7;7;7;8;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_B:ASP.16-.;7EBV_B:ILE.18-.;7EBV_B:SER.19-.;7EBV_B:PRO.20-.;7EBV_B:PRO.21-.;7EBV_B:VAL.22-.;7EBV_B:ARG.23-.;7EBV_B:VAL.25-.;7EBV_B:VAL.43-.;7EBV_B:LEU.45-.;7EBV_B:HIS.50-.;7EBV_B:LEU.51-.;7EBV_B:PHE.55-.;7EBV_B:ASN.59-.;7EBV_B:PRO.60-.;7EBV_B:LEU.61-.;7EBV_B:HIS.62-.;7EBV_B:ALA.63-.;7EBV_B:VAL.64-.;7EBV_B:PRO.65-.;7EBV_B:VAL.66-.;7EBV_B:LEU.74-.;7EBV_B:THR.75-.;7EBV_B:ASP.76-.;7EBV_B:SER.77-.;7EBV_B:HIS.78-.;7EBV_B:ALA.79-.;7EBV_B:ILE.80-.;7EBV_B:ILE.81-.;7EBV_B:LEU.109-.;7EBV_B:ASN.112-.;7EBV_B:ASN.113-.;7EBV_B:ALA.114-.;7EBV_B:PHE.117-.;7EBV_B:GLN.118-.;7EBV_B:GLU.120-.;7EBV_B:SER.121-.;7EBV_B:ARG.125-.;7EBV_B:PRO.171-.;7EBV_B:THR.178-.;7EBV_B:LEU.217-.;7EBV_L:LU2..-. 0.0 0.0 2.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 16.38955;14.85247;17.66561;16.41377;17.80452;15.24932;16.61283;19.202;23.79731;16.68239;16.21208;18.13904;15.5349;18.00986;20.61709;20.53504;22.22903;28.88889;24.9231;32.3147 16.389549255371094;14.852469444274902;17.66560935974121;16.41377067565918;17.80451774597168;15.249320030212402;16.612831115722656;19.202001571655273;23.79730987548828;16.682390213012695;16.212081909179688;18.139041900634766;15.534899711608887;18.009859085083008;20.617090225219727;20.5350399017334;22.229032516479492;28.888887405395508;24.923099517822266;32.314701080322266 15.729595184326172;15.63694953918457;15.534534454345703;15.277810096740723;15.388229846954346;16.05438804626465;16.212081909179688;17.46729850769043;18.937524795532227;17.72753143310547;19.202001571655273;19.081357955932617;18.1566104888916;19.203216552734375;19.239800453186035;20.362574577331543;19.202001571655273;20.32154941558838;19.711098670959473;21.190404891967773 False 20.0 20.0 0.0 1.402456283569336 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_K 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__2__2.B__2.K_2.L 7ebv 2 holo 42 16 2.B B 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.K;2.L B;B 2;3 7ebv__2__2.K 2 K GSH SMALLMOLECULE cofactor 11 -29.1565;15.741099999999998;5.052149999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_21_type:hydrophobic_contacts;2.B_117_type:hydrophobic_contacts;2.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.L;2.V B;B 3;5 2.B_50_45;2.B_64_59;2.B_78_73;2.B_76_71;2.B_117_112;2.B_21_16;2.B_62_57;2.B_113_108;2.B_77_72 1.B_110_105;1.B_114_109;1.B_115_110;2.B_18_13;2.B_19_14;2.B_20_15;2.B_21_16;2.B_45_40;2.B_50_45;2.B_51_46;2.B_61_56;2.B_62_57;2.B_63_58;2.B_64_59;2.B_65_60;2.B_75_70;2.B_76_71;2.B_77_72;2.B_78_73;2.B_113_108;2.B_117_112;2.B_118_113;2.B_125_120 15.0 0.73 18.0 0.74 23.0 ['C3,CA3,N3,C2'] ['843'] ['47.11'] ['19.94'] ['0.20'] ['4.51'] ['136.38'] Pass GSH -1677824 21 7EBV__N__GSH 0.973 0.058 19.23 1.0 20.0 1.0 C 301.0 N 2.0 . True 0.056;0.118;0.072;0.082;0.077;0.065;0.08;0.077;0.103;0.087;0.078;0.077;0.087;0.072;0.091;0.077;0.073;0.09;0.09;0.08;0.076;0.055;0.064;0.074;0.059;0.069;0.096;0.078;0.068;0.067;0.049;0.05;0.074;0.068;0.096;0.087;0.074;0.052;0.064;0.172 -0.73;0.937;-0.321;-0.093;-0.203;-0.631;-0.465;-0.27;0.511;-0.057;-0.219;-0.358;0.181;-0.391;0.063;-0.239;-0.228;0.12;0.084;-0.18;-0.389;-0.683;-0.589;-0.281;-0.594;-0.326;0.241;-0.329;-0.63;-0.487;-0.831;-0.792;-0.232;-0.648;-0.339;-0.058;-0.569;-0.755;-0.469;nan 0.972;0.964;0.954;0.958;0.971;0.976;0.969;0.973;0.95;0.954;0.951;0.948;0.942;0.96;0.948;0.97;0.959;0.946;0.96;0.977;0.949;0.982;0.974;0.973;0.972;0.973;0.964;0.974;0.968;0.969;0.977;0.985;0.955;0.968;0.946;0.922;0.941;0.979;0.959;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.44106;17.22483;18.02839;16.651;16.53922;20.49552;20.11502;20.71812;17.81489;19.14911;20.6565;21.12298;27.60757;25.41654;33.01646;35.59482;18.02803;18.593;16.18992;15.81066;18.32225;19.7067;15.85563;14.23944;12.92528;14.66002;15.73901;19.31166;18.27621;13.32737;14.26982;13.91203;13.69367;15.03024;19.33501;16.30629;14.39785;13.53037;12.22891;13.49611;14.02685;15.49808;15.33711;13.06896;13.89278;12.21542;14.48069;13.49995;13.73542;13.70552;14.64168;13.8698;15.17729;15.61386;12.85202;12.69173;14.57927;15.78927;13.29821;13.64717;13.50198;17.35219;17.29101;19.4023;21.1275;17.10911;16.70681;19.92954;17.78659;19.79978;20.76614;21.823;23.97593;20.58251;22.15042;26.58165;18.82198;17.19801;17.38343;20.15917;18.46043;18.94571;18.58919;21.53557;19.32375;21.79742;20.51438;19.28091;19.28508;22.90303;22.88737;21.45685;25.46266;22.75683;21.77091;22.60074;21.30883;19.83381;21.18347;17.4297;21.46715;18.55491;17.65386;17.88476;17.25722;20.99959;17.56182;16.08092;17.46276;16.69335;17.51998;17.41282;17.35631;17.1909;20.04471;18.51191;19.53408;17.2868;19.75275;19.02491;22.34509;17.2695;16.1781;17.11733;19.27169;18.38676;20.15616;22.74561;20.82299;26.19438;26.12816;15.17637;13.55047;14.02205;15.73352;17.2134;14.01403;13.68416;13.02006;14.80871;14.19787;17.06448;15.31423;12.9167;12.51626;15.13361;15.83355;13.47754;14.56205;13.80062;14.08002;13.91722;15.13658;14.60163;14.8874;17.86923;15.73012;14.30241;12.94432;14.24059;15.50092;14.75044;13.20375;16.00549;15.46063;13.08452;13.58997;13.26501;15.87143;15.72038;15.12499;18.18073;13.228;12.44507;12.94982;12.64247;13.66923;15.27475;16.83783;15.58006;12.23596;13.04094;12.78664;13.80213;13.40829;14.13507;13.37781;12.65487;12.6597;14.4247;13.33945;14.10131;15.70852;15.39762;14.81505;13.90279;13.66636;13.58717;14.43538;15.76207;14.92793;14.07609;13.697;13.51781;15.83879;13.64826;13.48014;13.7333;15.70393;13.04143;12.76309;16.17906;16.30231;14.37078;14.80833;16.68107;14.81967;12.89659;12.75228;12.89257;13.36844;12.61164;13.44201;16.14193;13.82746;12.8078;12.52277;14.19334;14.21593;12.91776;14.33993;16.64069;16.07615;12.59023;13.54644;14.09082;17.14105;13.49582;13.24928;15.8021;17.86484;12.24246;14.3382;15.29741;18.68828;15.75524;15.74253;13.36576;14.30322;15.24346;14.49992;18.55512;16.83616;20.19857;18.44539;25.12486;19.12491;14.90207;14.76117;15.75721;18.11272;17.22926;19.33754;21.09128;25.31356;22.84849;15.58929;17.54256;22.52457;20.37453;19.83335;28.86819;33.47899;31.80669;43.10899;22.98792;28.68301;29.62133;32.34062;25.52175;29.63083;33.93432;28.64782;29.32882;28.7877;36.00494;37.82862;31.10692;36.6428;35.73133;44.89612;13.1628;12.79338;14.24616;14.90102;14.6105;15.86287;14.9063;15.78247;18.32946;18.69742;19.6572;18.43384;18.8143;23.06365;36.83531;45.57419;43.64359;43.05359;42.11786;48.36454;39.58132;40.86208;39.80164;33.73315;37.38945;41.59209;42.19072;37.89641;32.09146;33.58666;28.49135;28.53248;33.05322;34.37579;34.61471 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;8;8;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;8;7;7;21 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;8;7;7;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_C:ASP.16-.;7EBV_C:ILE.18-.;7EBV_C:SER.19-.;7EBV_C:PRO.20-.;7EBV_C:PRO.21-.;7EBV_C:VAL.22-.;7EBV_C:ARG.23-.;7EBV_C:VAL.25-.;7EBV_C:VAL.43-.;7EBV_C:LEU.45-.;7EBV_C:HIS.50-.;7EBV_C:LEU.51-.;7EBV_C:PHE.55-.;7EBV_C:ASN.59-.;7EBV_C:LEU.61-.;7EBV_C:HIS.62-.;7EBV_C:ALA.63-.;7EBV_C:VAL.64-.;7EBV_C:PRO.65-.;7EBV_C:VAL.66-.;7EBV_C:LEU.74-.;7EBV_C:THR.75-.;7EBV_C:ASP.76-.;7EBV_C:SER.77-.;7EBV_C:HIS.78-.;7EBV_C:ALA.79-.;7EBV_C:ILE.80-.;7EBV_C:ILE.81-.;7EBV_C:LEU.109-.;7EBV_C:ASN.112-.;7EBV_C:ASN.113-.;7EBV_C:ALA.114-.;7EBV_C:PHE.117-.;7EBV_C:GLN.118-.;7EBV_C:GLU.120-.;7EBV_C:MET.124-.;7EBV_C:ARG.125-.;7EBV_C:PRO.171-.;7EBV_C:THR.178-.;7EBV_O:LU2..-. 0.0 0.0 2.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 15.49365;15.72473;14.94606;16.46784;15.8545;13.77026;13.4271;16.71742;20.4345;16.12979;18.14146;18.40543;18.00919;18.54283;22.4222;19.41829;21.69562;27.62903;34.0048;27.2886 15.49364948272705;15.724729537963867;14.946059226989746;16.467838287353516;15.854499816894531;13.770259857177734;13.42710018157959;16.71742057800293;20.434499740600586;16.129791259765625;18.141460418701172;18.40542984008789;18.00918960571289;18.542831420898438;22.42220115661621;19.418289184570312;21.695619583129883;27.629032135009766;34.00480270385742;27.28860092163086 15.152494430541992;15.53685474395752;14.925609588623047;14.586275100708008;14.925609588623047;15.844024658203125;16.027671813964844;17.356307983398438;18.75639533996582;18.028030395507812;19.271690368652344;19.323749542236328;18.548870086669922;19.271690368652344;18.835599899291992;20.582509994506836;20.514379501342773;21.695619583129883;22.150419235229492;21.6155948638916 False 20.0 20.0 0.0 1.333775281906128 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_N 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__3__1.C__1.N_1.O 7ebv 3 holo 43 18 1.C C 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.N;1.O C;C 2;3 7ebv__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 8.7105;23.191499999999998;-33.550799999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 12 1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_117_type:hydrophobic_contacts;1.C_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.O;1.W C;C 3;5 1.C_113_103;1.C_76_69;1.C_78_71;1.C_50_43;1.C_77_70;1.C_21_14;1.C_117_107;1.C_75_68;1.C_64_57;1.C_62_55 1.C_18_11;1.C_19_12;1.C_20_13;1.C_21_14;1.C_45_38;1.C_50_43;1.C_51_44;1.C_61_54;1.C_62_55;1.C_63_56;1.C_64_57;1.C_65_58;1.C_75_68;1.C_76_69;1.C_77_70;1.C_78_71;1.C_113_103;1.C_117_107;1.C_118_108;1.C_121_111;2.D_110_105;2.D_114_109;2.D_115_110 15.0 0.67 18.0 0.77 23.0 ['C3,CA3,N3,C2'] ['843'] ['51.74'] ['23.60'] ['0.12'] ['4.74'] ['144.02'] Pass GSH -1677826 23 7EBV__Q__GSH__A 0.958 0.094 16.98 1.0 40.0 1.0 D 301.0 Q 2.0 . A True 0.06;0.1;0.075;0.081;0.066;0.081;0.063;0.07;0.079;0.065;0.072;0.062;0.082;0.065;0.073;0.075;0.081;0.073;0.067;0.075;0.076;0.09;0.082;0.072;0.075;0.066;0.066;0.068;0.091;0.073;0.072;0.068;0.066;0.068;0.095;0.058;0.083;0.084;0.082;0.103;0.083;0.069;0.06;0.056;0.135 -0.66;0.367;-0.261;-0.115;-0.446;-0.15;-0.76;-0.48;-0.21;-0.72;-0.604;-0.535;-0.208;-0.517;-0.372;-0.247;-0.238;-0.318;-0.375;-0.33;-0.225;0.12;-0.208;-0.279;-0.395;-0.442;-0.456;-0.35;0.082;-0.487;-0.509;-0.467;-0.506;-0.35;0.435;-0.823;-0.54;-0.08;-0.166;-0.067;-0.171;-0.38;-0.438;-0.66;nan 0.966;0.941;0.967;0.982;0.96;0.961;0.977;0.974;0.947;0.968;0.956;0.984;0.95;0.958;0.959;0.974;0.947;0.954;0.981;0.95;0.968;0.96;0.971;0.976;0.952;0.983;0.98;0.97;0.963;0.984;0.969;0.976;0.975;0.964;0.937;0.972;0.948;0.935;0.961;0.893;0.943;0.959;0.977;0.97;0.832 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.57;1.0;1.0;1.0;0.68;1.0;0.86 16.83671;16.60149;20.07949;18.61602;16.28813;23.33123;21.50843;20.87647;17.79476;18.36033;18.71981;21.09841;23.0027;21.87532;24.77656;28.91752;16.98478;18.6237;16.03167;15.95619;17.35269;19.11671;15.32345;14.6961;14.39347;15.47031;18.15511;20.839;17.33102;13.84018;14.43612;13.37101;15.08468;15.45413;19.18329;19.13866;13.59046;14.29673;14.74047;14.67053;15.34522;16.04545;15.71053;13.60419;13.01683;15.05131;15.0771;11.67448;14.95817;13.40921;14.55843;15.34241;15.96344;16.66024;12.34559;13.19614;14.02316;14.73272;12.74958;14.73447;13.77051;17.00644;18.25499;19.50203;18.41303;18.38843;18.09014;18.646;16.94715;19.23652;19.25434;17.64618;19.988;20.32029;21.05718;23.01714;15.65759;16.2975;16.39762;18.81624;18.84489;21.44509;25.57212;27.24859;30.13026;40.01629;31.5243;16.81855;16.68375;15.81094;17.04626;15.83183;16.81982;17.5353;18.87935;17.43197;18.93235;17.18678;17.65667;19.22392;20.64667;16.97495;19.04073;22.9393;23.25138;18.55632;16.71738;17.40099;16.61535;17.67888;15.61698;15.95485;17.46068;18.29632;17.75685;18.51315;15.65579;15.96252;15.29942;14.99856;15.41639;13.78083;14.84229;15.02283;15.91842;15.42643;16.6889;17.00058;17.38068;20.84658;16.59562;14.82358;14.73945;14.51692;16.73065;14.30224;13.6723;17.2096;19.28208;13.6926;14.67616;15.8715;16.07744;16.96279;18.31437;19.09545;22.22311;22.98404;26.40349;14.91511;15.63032;13.27668;13.40072;14.41238;14.48742;13.58688;12.52509;14.56245;13.94695;16.21773;15.22654;14.25802;14.58973;13.49234;14.78316;13.93003;13.51673;13.54346;13.71398;12.90833;14.32981;15.31513;12.90146;16.54541;14.13933;12.13367;13.85959;14.32842;15.29877;15.2829;14.49192;15.57527;14.95762;13.42232;13.40381;12.46374;13.83361;11.74715;14.68999;13.51604;13.09602;12.79418;12.46705;13.15788;13.20773;16.22477;16.58144;15.73096;12.13216;13.3188;12.53182;14.32278;14.4157;14.13049;12.54873;12.03692;12.82102;13.94797;14.32363;13.1507;14.0967;15.0944;16.62955;13.9417;13.84213;13.02584;13.57349;14.33125;14.64036;13.80715;13.96257;13.68827;14.92995;13.73267;14.51545;14.90728;15.88892;13.07386;12.90909;14.48285;15.76222;11.38144;14.00902;13.9798;15.88839;12.53865;12.66518;11.98;12.77121;13.58952;14.25957;14.85088;13.5154;12.43906;13.28783;12.44828;13.92964;13.82066;14.57441;16.85743;16.39024;13.27824;14.28153;13.62334;16.77411;13.04766;12.85547;16.19085;15.78459;12.95333;13.40507;16.45225;19.11074;15.76394;14.11173;16.07192;15.65989;16.86518;16.04601;20.72492;22.11708;22.35757;23.80313;21.49245;17.85538;15.14386;16.13483;19.19515;19.82978;16.10602;20.23849;21.67609;23.62071;22.53513;16.50888;16.50298;19.41658;20.16631;18.53361;24.14055;28.64854;33.52671;34.60627;18.89492;17.88827;22.0027;22.29817;20.46579;28.16606;24.02895;24.59673;25.44654;26.72036;24.00223;24.06822;23.69625;25.51905;27.24002;29.08839;30.36131;31.67781;28.91318;30.55282;41.25058;28.60832;28.05139;37.64819;42.12068;31.59163;31.20116;32.79314;30.1445;14.52921;13.59461;12.93161;13.59093;14.82752;15.34357;15.49371;14.4685;15.83971;15.47357;17.03439;15.9193;18.69967;18.67338;18.38905;19.99491;23.31673;18.80372;18.70919;19.97737;24.71556;39.11675;27.99151;28.10142;26.68555;29.20557;24.73903;26.09705;25.48977;23.28965;21.2412;24.92947;26.94496;25.8099;20.33631;20.90899;21.41608;25.56942;23.5682;23.94465;21.14255 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;. 9;9;7;8;8;8;12;8;8;9;12;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;7;8;21 8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;7;8;7;6;7;21 8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;7;8;7;6;7;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBV_D:ASP.16-.;7EBV_D:ILE.18-.;7EBV_D:SER.19-.;7EBV_D:PRO.20-.;7EBV_D:PRO.21-.;7EBV_D:VAL.22-.;7EBV_D:ARG.23-.;7EBV_D:VAL.25-.;7EBV_D:VAL.43-.;7EBV_D:LEU.45-.;7EBV_D:ARG.48-.;7EBV_D:HIS.50-.;7EBV_D:LEU.51-.;7EBV_D:PHE.55-.;7EBV_D:ASN.59-.;7EBV_D:PRO.60-.;7EBV_D:LEU.61-.;7EBV_D:HIS.62-.;7EBV_D:ALA.63-.;7EBV_D:VAL.64-.;7EBV_D:PRO.65-.;7EBV_D:VAL.66-.;7EBV_D:LEU.74-.;7EBV_D:THR.75-.;7EBV_D:ASP.76-.;7EBV_D:SER.77-.;7EBV_D:HIS.78-.;7EBV_D:ALA.79-.;7EBV_D:ILE.80-.;7EBV_D:ILE.81-.;7EBV_D:LEU.109-.;7EBV_D:ASN.112-.;7EBV_D:ASN.113-.;7EBV_D:ALA.114-.;7EBV_D:PHE.117-.;7EBV_D:GLN.118-.;7EBV_D:GLU.120-.;7EBV_D:SER.121-.;7EBV_D:MET.124-A;7EBV_D:ARG.125-.;7EBV_D:ILE.128-.;7EBV_D:PRO.171-.;7EBV_D:CYS.175-A;7EBV_D:THR.178-.;7EBV_R:LU2..-. 35.0 0.0 2.0 0.0 0.0 False False Q . 2.0 20.0 20.0 20.0 False 15.85789;13.9346;15.17063;12.89597;13.46394;15.04667;13.06767;14.87573;17.45403;13.7043;14.69942;14.81521;16.61225;14.7156;18.73605;18.94471;20.3638;23.7279;24.8671;26.19125 15.857890129089355;13.934598922729492;15.170629501342773;12.895970344543457;13.463940620422363;15.046669006347656;13.067669868469238;14.87572956085205;17.454029083251953;13.704299926757812;14.699419975280762;14.815210342407227;16.61225128173828;14.71560001373291;18.736051559448242;18.94470977783203;20.363798141479492;23.727901458740234;24.867097854614258;26.19124984741211 14.41569995880127;14.56244945526123;14.414040088653564;14.414040088653564;14.499284267425537;14.929974555969238;15.127654552459717;15.871500015258789;17.098097801208496;16.217731475830078;17.855377197265625;17.855377197265625;17.442999839782715;18.61602020263672;18.623701095581055;19.116710662841797;18.314369201660156;18.90584945678711;18.94470977783203;18.807700157165527 False 20.0 20.0 0.0 1.4167265892028809 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_Q 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__3__2.D__2.Q_2.R 7ebv 3 holo 45 17 2.D D 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.Q;2.R D;D 2;3 7ebv__3__2.Q 2 Q GSH SMALLMOLECULE cofactor 11 22.358800000000002;14.5833;-47.5859 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_21_type:hydrophobic_contacts;2.D_117_type:hydrophobic_contacts;2.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.R;2.X D;D 3;5 2.D_50_45;2.D_64_59;2.D_78_73;2.D_76_71;2.D_117_112;2.D_21_16;2.D_62_57;2.D_113_108;2.D_77_72 1.C_110_100;1.C_114_104;1.C_115_105;2.D_18_13;2.D_19_14;2.D_20_15;2.D_21_16;2.D_45_40;2.D_50_45;2.D_51_46;2.D_61_56;2.D_62_57;2.D_63_58;2.D_64_59;2.D_65_60;2.D_75_70;2.D_76_71;2.D_77_72;2.D_78_73;2.D_113_108;2.D_117_112;2.D_118_113;2.D_120_115;2.D_121_116;2.D_125_120 15.0 0.72 18.0 0.79 23.0 ['O12,C1,CA1,N1'] ['677'] ['108.70'] ['41.71'] ['0.55'] ['4.43'] ['-39.18'] Some GSH -1677827 24 7EBV__Q__GSH__B 0.958 0.094 16.98 1.0 40.0 1.0 D 301.0 Q 2.0 . B False 0.06;0.1;0.075;0.081;0.066;0.081;0.063;0.07;0.079;0.065;0.072;0.062;0.082;0.065;0.073;0.075;0.081;0.073;0.067;0.075;0.076;0.09;0.082;0.072;0.075;0.066;0.066;0.068;0.091;0.073;0.072;0.068;0.066;0.068;0.095;0.058;0.083;0.084;0.082;0.103;0.083;0.069;0.06;0.056;0.135 -0.66;0.367;-0.261;-0.115;-0.446;-0.15;-0.76;-0.48;-0.21;-0.72;-0.604;-0.535;-0.208;-0.517;-0.372;-0.247;-0.238;-0.318;-0.375;-0.33;-0.225;0.12;-0.208;-0.279;-0.395;-0.442;-0.456;-0.35;0.082;-0.487;-0.509;-0.467;-0.506;-0.35;0.435;-0.823;-0.54;-0.08;-0.166;-0.067;-0.171;-0.38;-0.438;-0.66;nan 0.966;0.941;0.967;0.982;0.96;0.961;0.977;0.974;0.947;0.968;0.956;0.984;0.95;0.958;0.959;0.974;0.947;0.954;0.981;0.95;0.968;0.96;0.971;0.976;0.952;0.983;0.98;0.97;0.963;0.984;0.969;0.976;0.975;0.964;0.937;0.972;0.948;0.935;0.961;0.893;0.943;0.959;0.977;0.97;0.832 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.43;1.0;1.0;1.0;0.32;1.0;0.86 16.83671;16.60149;20.07949;18.61602;16.28813;23.33123;21.50843;20.87647;17.79476;18.36033;18.71981;21.09841;23.0027;21.87532;24.77656;28.91752;16.98478;18.6237;16.03167;15.95619;17.35269;19.11671;15.32345;14.6961;14.39347;15.47031;18.15511;20.839;17.33102;13.84018;14.43612;13.37101;15.08468;15.45413;19.18329;19.13866;13.59046;14.29673;14.74047;14.67053;15.34522;16.04545;15.71053;13.60419;13.01683;15.05131;15.0771;11.67448;14.95817;13.40921;14.55843;15.34241;15.96344;16.66024;12.34559;13.19614;14.02316;14.73272;12.74958;14.73447;13.77051;17.00644;18.25499;19.50203;18.41303;18.38843;18.09014;18.646;16.94715;19.23652;19.25434;17.64618;19.988;20.32029;21.05718;23.01714;15.65759;16.2975;16.39762;18.81624;18.84489;21.44509;25.57212;27.24859;30.13026;40.01629;31.5243;16.81855;16.68375;15.81094;17.04626;15.83183;16.81982;17.5353;18.87935;17.43197;18.93235;17.18678;17.65667;19.22392;20.64667;16.97495;19.04073;22.9393;23.25138;18.55632;16.71738;17.40099;16.61535;17.67888;15.61698;15.95485;17.46068;18.29632;17.75685;18.51315;15.65579;15.96252;15.29942;14.99856;15.41639;13.78083;14.84229;15.02283;15.91842;15.42643;16.6889;17.00058;17.38068;20.84658;16.59562;14.82358;14.73945;14.51692;16.73065;14.30224;13.6723;17.2096;19.28208;13.6926;14.67616;15.8715;16.07744;16.96279;18.31437;19.09545;22.22311;22.98404;26.40349;14.91511;15.63032;13.27668;13.40072;14.41238;14.48742;13.58688;12.52509;14.56245;13.94695;16.21773;15.22654;14.25802;14.58973;13.49234;14.78316;13.93003;13.51673;13.54346;13.71398;12.90833;14.32981;15.31513;12.90146;16.54541;14.13933;12.13367;13.85959;14.32842;15.29877;15.2829;14.49192;15.57527;14.95762;13.42232;13.40381;12.46374;13.83361;11.74715;14.68999;13.51604;13.09602;12.79418;12.46705;13.15788;13.20773;16.22477;16.58144;15.73096;12.13216;13.3188;12.53182;14.32278;14.4157;14.13049;12.54873;12.03692;12.82102;13.94797;14.32363;13.1507;14.0967;15.0944;16.62955;13.9417;13.84213;13.02584;13.57349;14.33125;14.64036;13.80715;13.96257;13.68827;14.92995;13.73267;14.51545;14.90728;15.88892;13.07386;12.90909;14.48285;15.76222;11.38144;14.00902;13.9798;15.88839;12.53865;12.66518;11.98;12.77121;13.58952;14.25957;14.85088;13.5154;12.43906;13.28783;12.44828;13.92964;13.82066;14.57441;16.85743;16.39024;13.27824;14.28153;13.62334;16.77411;13.04766;12.85547;16.19085;15.78459;12.95333;13.40507;16.45225;19.11074;15.76394;14.11173;16.07192;15.65989;16.86518;16.04601;20.72492;22.11708;22.35757;23.80313;21.49245;17.85538;15.14386;16.13483;19.19515;19.82978;16.10602;20.23849;21.67609;23.62071;22.53513;16.50888;16.50298;19.41658;20.16631;18.53361;24.14055;28.64854;33.52671;34.60627;18.89492;17.88827;22.0027;22.29817;20.46579;28.16606;24.04899;24.61164;25.45864;26.77856;24.0114;22.16161;29.95136;24.79902;27.24002;29.08839;30.36131;31.67781;28.91318;30.55282;41.25058;28.60832;28.05139;37.64819;42.12068;31.59163;31.20116;32.79314;30.1445;14.52921;13.59461;12.93161;13.59093;14.82752;15.34357;15.49371;14.49928;15.86581;15.52323;17.01302;15.90226;16.41897;18.67338;18.38905;19.99491;23.31673;18.80372;18.70919;19.97737;24.71556;39.11675;27.99151;28.10142;26.68555;29.20557;24.73903;26.09705;25.48977;23.28965;21.2412;24.92947;26.94496;25.8099;20.33631;20.90899;21.41608;25.56942;23.5682;23.94465;21.14255 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, True, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;. 9;9;7;8;8;8;12;8;8;9;12;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;7;8;21 8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;7;8;7;6;7;21 8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;7;8;7;6;7;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;False;True;True 7EBV_D:ASP.16-.;7EBV_D:ILE.18-.;7EBV_D:SER.19-.;7EBV_D:PRO.20-.;7EBV_D:PRO.21-.;7EBV_D:VAL.22-.;7EBV_D:ARG.23-.;7EBV_D:VAL.25-.;7EBV_D:VAL.43-.;7EBV_D:LEU.45-.;7EBV_D:ARG.48-.;7EBV_D:HIS.50-.;7EBV_D:LEU.51-.;7EBV_D:PHE.55-.;7EBV_D:ASN.59-.;7EBV_D:PRO.60-.;7EBV_D:LEU.61-.;7EBV_D:HIS.62-.;7EBV_D:ALA.63-.;7EBV_D:VAL.64-.;7EBV_D:PRO.65-.;7EBV_D:VAL.66-.;7EBV_D:LEU.74-.;7EBV_D:THR.75-.;7EBV_D:ASP.76-.;7EBV_D:SER.77-.;7EBV_D:HIS.78-.;7EBV_D:ALA.79-.;7EBV_D:ILE.80-.;7EBV_D:ILE.81-.;7EBV_D:LEU.109-.;7EBV_D:ASN.112-.;7EBV_D:ASN.113-.;7EBV_D:ALA.114-.;7EBV_D:PHE.117-.;7EBV_D:GLN.118-.;7EBV_D:GLU.120-.;7EBV_D:SER.121-.;7EBV_D:MET.124-B;7EBV_D:ARG.125-.;7EBV_D:ILE.128-.;7EBV_D:PRO.171-.;7EBV_D:CYS.175-B;7EBV_D:THR.178-.;7EBV_R:LU2..-. 35.0 0.0 2.0 0.0 0.0 False False Q . 2.0 20.0 20.0 20.0 False 15.27968;14.46608;14.92427;13.06033;14.64893;15.09474;14.99209;14.93175;15.06267;15.50272;16.76475;16.12095;15.91616;15.03486;22.49743;17.50461;19.65951;22.17076;22.3886;24.63352 15.857890129089355;13.934598922729492;15.170629501342773;12.895970344543457;13.463940620422363;15.046669006347656;13.067669868469238;14.87572956085205;17.454029083251953;13.704299926757812;14.699419975280762;14.815210342407227;16.61225128173828;14.71560001373291;18.736051559448242;18.94470977783203;20.363798141479492;23.727901458740234;24.867097854614258;26.19124984741211 14.41569995880127;14.56244945526123;14.414040088653564;14.414040088653564;14.499284267425537;14.929974555969238;15.127654552459717;15.871500015258789;17.098097801208496;16.217731475830078;17.855377197265625;17.855377197265625;17.442999839782715;18.61602020263672;18.623701095581055;19.116710662841797;18.314369201660156;18.90584945678711;18.94470977783203;18.807700157165527 False 20.0 20.0 0.0 1.387101650238037 15.518865823745728 1.5 0.2081 0.1864 3.13 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.51 7838.0 1.1041861753704731 24.4854162973951 21.41519451141357 1.5 1.5 ? 7EBV True 0.0216999999999999 False True 7EBV_GSH_Q 7ebv 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.5 7ebv__3__2.D__2.Q_2.R 7ebv 3 holo 45 17 2.D D 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.Q;2.R D;D 2;3 7ebv__3__2.Q 2 Q GSH SMALLMOLECULE cofactor 11 22.358800000000002;14.5833;-47.5859 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_21_type:hydrophobic_contacts;2.D_117_type:hydrophobic_contacts;2.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3;Pfam__PF00043,Pfam__PF13417,UniProt__A0A1S4FIB3 2.R;2.X D;D 3;5 2.D_50_45;2.D_64_59;2.D_78_73;2.D_76_71;2.D_117_112;2.D_21_16;2.D_62_57;2.D_113_108;2.D_77_72 1.C_110_100;1.C_114_104;1.C_115_105;2.D_18_13;2.D_19_14;2.D_20_15;2.D_21_16;2.D_45_40;2.D_50_45;2.D_51_46;2.D_61_56;2.D_62_57;2.D_63_58;2.D_64_59;2.D_65_60;2.D_75_70;2.D_76_71;2.D_77_72;2.D_78_73;2.D_113_108;2.D_117_112;2.D_118_113;2.D_120_115;2.D_121_116;2.D_125_120 15.0 0.71 18.0 0.72 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['106.58'] ['18.24'] ['1.16'] ['2.56'] ['-173.91'] Some GSH -1685911 0 7YLG__B__GSH 0.883 0.193 54.82 1.0 20.0 1.0 A 901.0 B 2.0 . True 0.121;0.19;0.204;0.112;0.084;0.079;0.108;0.061;0.089;0.112;0.083;0.094;0.108;0.084;0.063;0.09;0.207;0.215;0.068;0.142;0.066;0.066;0.081;0.118;0.176;0.1;0.122;0.153;0.196;0.147 0.369;1.781;1.701;0.209;-0.45;-0.88;-0.03;-0.923;-0.265;-0.496;-0.456;-0.275;-0.47;-0.737;-0.892;-0.35;2.364;2.373;-0.737;0.856;-0.938;-0.806;-0.504;0.646;1.912;0.193;-0.101;1.149;0.773;0.779 0.965;0.965;0.96;0.95;0.934;0.979;0.974;0.965;0.972;0.955;0.951;0.939;0.896;0.959;0.956;0.945;0.982;0.984;0.98;0.972;0.971;0.974;0.957;0.914;0.864;0.985;0.974;0.97;0.944;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.6921;29.05588;28.36803;32.60956;27.31788;30.57928;30.66743;36.64501;37.07178;39.39533;37.96862;27.51259;26.7953;29.7242;30.65577;34.42364;36.45195;35.95369;46.78447;25.48707;26.21577;28.39235;28.49869;30.68071;37.36195;26.49007;27.82206;30.48019;31.26343;25.43446;27.81417;28.91129;30.50906;31.17008;35.05691;33.08345;36.75556;28.03614;30.08483;33.07598;32.88709;31.70853;34.26623;32.89857;35.06644;35.03994;39.11125;38.94126;34.73403;36.67523;38.12766;39.97424;37.4071;42.90931;44.79989;47.23732;46.9216;49.3806;35.96586;38.14102;39.03533;37.78754;34.37734;30.78465;34.86084;33.46306;38.97321;40.5714;37.8181;38.20412;41.71572;36.60249;39.4832;41.08514;46.53266;41.54807;42.61161;45.76275;46.68293;47.88891;28.09976;30.15396;26.6679;28.84485;31.46786;33.93102;33.05219;34.32785;35.78269;35.69298;37.56389;41.72204;28.90785;30.71276;30.71129;31.07765;28.38109;30.8912;31.32995;27.36896;24.84654;31.79933;32.5005;37.05414;38.0446;38.09004;43.76378;51.55143;55.92428;51.42121;57.83722;34.18664;34.04928;30.28177;37.3811;33.4372;36.50515;37.69869;41.0019;41.11988;43.04676;39.88327;30.77007;32.77489;35.06798;36.64626;29.81008;33.9154;36.7492;31.4734;31.48865;29.44585;31.39108;35.86144;29.82043;29.50376;30.68461;30.2112;32.50128;31.34313;31.9909;25.45097;27.05846;27.34505;28.5279;25.41102;31.33083;31.83189;34.92262;34.75489;38.6598;34.33272;24.79093;26.1985;27.77734;30.48045;27.87185;28.81657;31.49424;29.76687;29.20054;29.90426;29.36487;34.83877;39.33451;29.19145;27.19236;28.57218;28.58508;26.12687;27.90219;28.48527;28.05804;28.53329;26.61249;29.15489;28.30925;28.13978;28.6714;31.86764;33.99896;38.67507;31.1028;31.29127;32.72534;37.39154;38.28957;36.4164;42.15049;45.35355;46.77762;34.43095;35.02077;34.66625;31.28275;34.81673;36.98844;28.42195;30.66674;29.62478;26.04211;37.27372;42.98854;30.55963;31.21109;28.03478;27.86604;41.02107;59.93998;70.84117;66.76211;74.21546;73.36441;65.01808;76.82358;71.22005;77.31743;28.65522;29.256;28.34275;28.67301;30.54287;34.27118;29.00186;26.79166;26.4491;28.62174;26.01855;26.58306;28.55852;30.03999;26.85513;26.21843;26.26087;27.01004;27.56746;26.34548;25.92437;31.98744;33.82902;31.34696;34.39175;32.40225;33.19377;27.64964;28.623;34.31366;33.30825;29.56942;51.61777;50.50153;52.61413;54.94678;31.5775;35.67548;36.0111;38.61944;39.54124;47.97507;50.31345;48.56165 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;7;13;7;10;11;9;6;10;13;11;10;12;9;12;12;8;7;12;8;9;7;7;15;7;10;13;10;9 11;8;6;12;6;5;10;8;5;9;12;10;9;11;8;11;11;7;6;11;7;8;6;6;14;6;9;12;9;8 11;8;6;12;6;5;10;8;5;9;12;10;9;11;8;11;11;7;6;11;7;8;6;6;14;6;9;12;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7YLG_A:PHE.18-.;7YLG_A:ILE.19-.;7YLG_A:SER.20-.;7YLG_A:TYR.21-.;7YLG_A:SER.22-.;7YLG_A:GLU.23-.;7YLG_A:HIS.24-.;7YLG_A:ASP.25-.;7YLG_A:ALA.26-.;7YLG_A:LYS.30-.;7YLG_A:TYR.46-.;7YLG_A:HIS.47-.;7YLG_A:GLU.48-.;7YLG_A:ARG.49-.;7YLG_A:ASP.50-.;7YLG_A:PHE.51-.;7YLG_A:PHE.73-.;7YLG_A:VAL.74-.;7YLG_A:SER.78-.;7YLG_A:PHE.79-.;7YLG_A:VAL.80-.;7YLG_A:ASN.81-.;7YLG_A:SER.82-.;7YLG_A:CYS.83-.;7YLG_A:TRP.84-.;7YLG_A:CYS.85-.;7YLG_A:GLN.86-.;7YLG_A:TYR.87-.;7YLG_A:GLU.88-.;7YLG_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 53.05445;55.75817;58.25045;56.05577;60.21051;50.09095;44.85922;47.39846;47.61588;44.60294;43.83256;48.49387;42.11619;41.27592;37.74582;61.069;69.94134;76.08955;78.83632;79.08799 53.05445098876953;55.7581672668457;58.250450134277344;56.05577087402344;60.21051025390625;50.09095001220703;44.859214782714844;47.398460388183594;47.61587905883789;44.602935791015625;43.832557678222656;48.49386978149414;42.116188049316406;41.27592086791992;37.74582290649414;61.069000244140625;69.94133758544922;76.08956146240234;78.83631896972656;79.08799743652344 34.27117919921875;35.048423767089844;35.379709243774414;38.04460144042969;34.18663787841797;36.4390983581543;37.55388641357422;36.988441467285156;38.34354209899902;35.06644058227539;34.27117919921875;34.775381088256836;34.734031677246094;31.577499389648438;31.237260818481445;35.03035354614258;36.988441467285156;36.83183479309082;36.988441467285156;35.87083435058594 False 20.0 20.0 0.0 0.1173186302185058 0.1234571933746337 1.8 0.2422 0.2137 2.19 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.89 5.63 1225.0 1.1594247555665382 40.42249510874514 37.159324645996094 1.8 1.8 2.3 7YLG True 0.0284999999999999 False True 7YLG_GSH_B 7ylg 2022-07-26 dimeric X-RAY DIFFRACTION IMMUNE SYSTEM 4.5 1.8 7ylg__1__1.A__1.B 7ylg 1 artifact 22 12 1.A A 1 176 Pfam__PF01582,UniProt__H2D5F4 1.A;2.A A;A 1;1 176;176 Pfam__PF01582,UniProt__H2D5F4;Pfam__PF01582,UniProt__H2D5F4 1.B A 2 7ylg__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 12.096050000000002;15.970149999999999;4.574999999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 22 12 1.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_21_type:hydrophobic_contacts;1.A_21_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_21_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_82_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_82_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_23_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_47_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_24_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_83_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 176 Pfam__PF01582,UniProt__H2D5F4 1.A;2.A A;A 1;1 176;176 Pfam__PF01582,UniProt__H2D5F4;Pfam__PF01582,UniProt__H2D5F4 1.C A 3 1.A_21_8;1.A_82_69;1.A_24_11;1.A_23_10;1.A_83_70;1.A_47_34 1.A_19_6;1.A_20_7;1.A_21_8;1.A_22_9;1.A_23_10;1.A_24_11;1.A_26_13;1.A_46_33;1.A_47_34;1.A_48_35;1.A_49_36;1.A_51_38;1.A_78_65;1.A_79_66;1.A_82_69;1.A_83_70;1.A_84_71;1.A_85_72;1.A_86_73;1.A_88_75;2.A_83_70;2.A_84_71 14.0 0.7 18.0 0.81 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['439', '439', '1178', '1624', '285', '285'] ['53.27', '55.24', '54.58', '54.42', '63.64', '63.92'] ['23.72', '22.98', '5.24', '4.78', '18.54', '17.50'] ['0.19', '0.01', '15.35', '0.79', '16.48', '18.52'] ['2.51', '2.73', '0.00', '0.12', '0.00', '0.00'] ['-44.96', '136.36', '-119.14', '60.28', '-67.16', '112.62'] Pass GSH -1685912 1 7YLG__B__GSH 0.883 0.193 54.82 1.0 20.0 1.0 A 901.0 B 2.0 . True 0.121;0.19;0.204;0.112;0.084;0.079;0.108;0.061;0.089;0.112;0.083;0.094;0.108;0.084;0.063;0.09;0.207;0.215;0.068;0.142;0.066;0.066;0.081;0.118;0.176;0.1;0.122;0.153;0.196;0.147 0.369;1.781;1.701;0.209;-0.45;-0.88;-0.03;-0.923;-0.265;-0.496;-0.456;-0.275;-0.47;-0.737;-0.892;-0.35;2.364;2.373;-0.737;0.856;-0.938;-0.806;-0.504;0.646;1.912;0.193;-0.101;1.149;0.773;0.779 0.965;0.965;0.96;0.95;0.934;0.979;0.974;0.965;0.972;0.955;0.951;0.939;0.896;0.959;0.956;0.945;0.982;0.984;0.98;0.972;0.971;0.974;0.957;0.914;0.864;0.985;0.974;0.97;0.944;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.6921;29.05588;28.36803;32.60956;27.31788;30.57928;30.66743;36.64501;37.07178;39.39533;37.96862;27.51259;26.7953;29.7242;30.65577;34.42364;36.45195;35.95369;46.78447;25.48707;26.21577;28.39235;28.49869;30.68071;37.36195;26.49007;27.82206;30.48019;31.26343;25.43446;27.81417;28.91129;30.50906;31.17008;35.05691;33.08345;36.75556;28.03614;30.08483;33.07598;32.88709;31.70853;34.26623;32.89857;35.06644;35.03994;39.11125;38.94126;34.73403;36.67523;38.12766;39.97424;37.4071;42.90931;44.79989;47.23732;46.9216;49.3806;35.96586;38.14102;39.03533;37.78754;34.37734;30.78465;34.86084;33.46306;38.97321;40.5714;37.8181;38.20412;41.71572;36.60249;39.4832;41.08514;46.53266;41.54807;42.61161;45.76275;46.68293;47.88891;28.09976;30.15396;26.6679;28.84485;31.46786;33.93102;33.05219;34.32785;35.78269;35.69298;37.56389;41.72204;28.90785;30.71276;30.71129;31.07765;28.38109;30.8912;31.32995;27.36896;24.84654;31.79933;32.5005;37.05414;38.0446;38.09004;43.76378;51.55143;55.92428;51.42121;57.83722;34.18664;34.04928;30.28177;37.3811;33.4372;36.50515;37.69869;41.0019;41.11988;43.04676;39.88327;30.77007;32.77489;35.06798;36.64626;29.81008;33.9154;36.7492;31.4734;31.48865;29.44585;31.39108;35.86144;29.82043;29.50376;30.68461;30.2112;32.50128;31.34313;31.9909;25.45097;27.05846;27.34505;28.5279;25.41102;31.33083;31.83189;34.92262;34.75489;38.6598;34.33272;24.79093;26.1985;27.77734;30.48045;27.87185;28.81657;31.49424;29.76687;29.20054;29.90426;29.36487;34.83877;39.33451;29.19145;27.19236;28.57218;28.58508;26.12687;27.90219;28.48527;28.05804;28.53329;26.61249;29.15489;28.30925;28.13978;28.6714;31.86764;33.99896;38.67507;31.1028;31.29127;32.72534;37.39154;38.28957;36.4164;42.15049;45.35355;46.77762;34.43095;35.02077;34.66625;31.28275;34.81673;36.98844;28.42195;30.66674;29.62478;26.04211;37.27372;42.98854;30.55963;31.21109;28.03478;27.86604;41.02107;59.93998;70.84117;66.76211;74.21546;73.36441;65.01808;76.82358;71.22005;77.31743;28.65522;29.256;28.34275;28.67301;30.54287;34.27118;29.00186;26.79166;26.4491;28.62174;26.01855;26.58306;28.55852;30.03999;26.85513;26.21843;26.26087;27.01004;27.56746;26.34548;25.92437;31.98744;33.82902;31.34696;34.39175;32.40225;33.19377;27.64964;28.623;34.31366;33.30825;29.56942;51.61777;50.50153;52.61413;54.94678;31.5775;35.67548;36.0111;38.61944;39.54124;47.97507;50.31345;48.56165 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;7;13;7;10;11;9;6;10;13;11;10;12;9;12;12;8;7;12;8;9;7;7;15;7;10;13;10;9 11;8;6;12;6;5;10;8;5;9;12;10;9;11;8;11;11;7;6;11;7;8;6;6;14;6;9;12;9;8 11;8;6;12;6;5;10;8;5;9;12;10;9;11;8;11;11;7;6;11;7;8;6;6;14;6;9;12;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7YLG_A:PHE.18-.;7YLG_A:ILE.19-.;7YLG_A:SER.20-.;7YLG_A:TYR.21-.;7YLG_A:SER.22-.;7YLG_A:GLU.23-.;7YLG_A:HIS.24-.;7YLG_A:ASP.25-.;7YLG_A:ALA.26-.;7YLG_A:LYS.30-.;7YLG_A:TYR.46-.;7YLG_A:HIS.47-.;7YLG_A:GLU.48-.;7YLG_A:ARG.49-.;7YLG_A:ASP.50-.;7YLG_A:PHE.51-.;7YLG_A:PHE.73-.;7YLG_A:VAL.74-.;7YLG_A:SER.78-.;7YLG_A:PHE.79-.;7YLG_A:VAL.80-.;7YLG_A:ASN.81-.;7YLG_A:SER.82-.;7YLG_A:CYS.83-.;7YLG_A:TRP.84-.;7YLG_A:CYS.85-.;7YLG_A:GLN.86-.;7YLG_A:TYR.87-.;7YLG_A:GLU.88-.;7YLG_A:LEU.89-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 53.05445;55.75817;58.25045;56.05577;60.21051;50.09095;44.85922;47.39846;47.61588;44.60294;43.83256;48.49387;42.11619;41.27592;37.74582;61.069;69.94134;76.08955;78.83632;79.08799 53.05445098876953;55.7581672668457;58.250450134277344;56.05577087402344;60.21051025390625;50.09095001220703;44.859214782714844;47.398460388183594;47.61587905883789;44.602935791015625;43.832557678222656;48.49386978149414;42.116188049316406;41.27592086791992;37.74582290649414;61.069000244140625;69.94133758544922;76.08956146240234;78.83631896972656;79.08799743652344 34.27117919921875;35.048423767089844;35.379709243774414;38.04460144042969;34.18663787841797;36.4390983581543;37.55388641357422;36.988441467285156;38.34354209899902;35.06644058227539;34.27117919921875;34.775381088256836;34.734031677246094;31.577499389648438;31.237260818481445;35.03035354614258;36.988441467285156;36.83183479309082;36.988441467285156;35.87083435058594 False 20.0 20.0 0.0 0.1173186302185058 0.1234571933746337 1.8 0.2422 0.2137 2.19 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.89 5.63 1225.0 1.1594247555665382 40.42249510874514 37.159324645996094 1.8 1.8 2.3 7YLG True 0.0284999999999999 False True 7YLG_GSH_B 7ylg 2022-07-26 dimeric X-RAY DIFFRACTION IMMUNE SYSTEM 4.5 1.8 7ylg__1__2.A__2.B 7ylg 1 artifact 22 12 2.A A 1 176 Pfam__PF01582,UniProt__H2D5F4 1.A;2.A A;A 1;1 176;176 Pfam__PF01582,UniProt__H2D5F4;Pfam__PF01582,UniProt__H2D5F4 2.B A 2 7ylg__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 7.7826499999999985;18.46055;-4.574999999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 22 12 2.A_21_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_21_type:hydrophobic_contacts;2.A_21_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;2.A_21_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;2.A_82_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_82_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_23_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_47_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_47_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_24_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;2.A_83_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 2.A A 1 176 Pfam__PF01582,UniProt__H2D5F4 1.A;2.A A;A 1;1 176;176 Pfam__PF01582,UniProt__H2D5F4;Pfam__PF01582,UniProt__H2D5F4 2.C A 3 2.A_83_70;2.A_24_11;2.A_21_8;2.A_82_69;2.A_23_10;2.A_47_34 1.A_83_70;1.A_84_71;2.A_19_6;2.A_20_7;2.A_21_8;2.A_22_9;2.A_23_10;2.A_24_11;2.A_26_13;2.A_46_33;2.A_47_34;2.A_48_35;2.A_49_36;2.A_51_38;2.A_78_65;2.A_79_66;2.A_82_69;2.A_83_70;2.A_84_71;2.A_85_72;2.A_86_73;2.A_88_75 14.0 0.7 18.0 0.81 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['439', '439', '1178', '1624', '285', '285'] ['53.27', '55.24', '54.58', '54.42', '63.64', '63.92'] ['23.72', '22.98', '5.24', '4.78', '18.54', '17.50'] ['0.19', '0.01', '15.35', '0.79', '16.48', '18.52'] ['2.51', '2.73', '0.00', '0.12', '0.00', '0.00'] ['-44.96', '136.36', '-119.14', '60.28', '-67.16', '112.62'] Pass GSH -1686016 105 4YL0__C__GSH 0.945 0.072 26.43 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.068;0.098;0.104;0.106;0.1;0.08;0.069;0.12;0.097;0.074;0.056;0.067;0.069;0.061;0.05;0.082;0.055;0.053;0.066;0.062;0.054;0.195 -0.673;0.274;-0.05;0.581;0.215;-0.238;-0.501;0.033;0.317;-0.569;-0.653;-0.418;-0.38;-0.867;-0.984;-0.12;-0.931;-0.731;-0.449;-0.517;-0.893;nan 0.977;0.98;0.972;0.979;0.97;0.959;0.967;0.97;0.963;0.951;0.967;0.968;0.962;0.963;0.96;0.938;0.977;0.977;0.953;0.96;0.974;0.799 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.02;14.77;16.25;17.29;18.02;18.01;19.82;20.35;20.64;18.93;21.23;15.93;14.25;13.71;16.97;14.83;22.45;24.99;24.6;13.98;14.36;14.29;16.66;14.03;16.6;15.75;16.65;17.4;19.53;21.41;15.52;14.3;14.42;15.35;16.81;14.18;14.33;16.09;17.36;15.53;19.27;20.27;23.51;19.61;19.68;12.99;13.6;14.67;15.91;13.12;16.49;16.2;19.47;15.63;15.94;17.42;17.64;16.89;19.58;19.63;21.38;14.32;14.89;14.68;18.38;16.69;15.64;22.07;23.98;24.93;13.64;15.85;15.78;16.93;15.07;16.97;16.63;15.27;14.2;13.91;17.76;14.82;15.98;14.43;14.48;15.43;16.27;17.17;17.7;14.47;15.36;18.74;15.72;15.38;16.03;16.86;15.06;17.27;16.49;15.63;17.83;19.25;16.45;19.09;21.87;17.86;21.35;19.7;18.46;18.54;24.5;21.31;22.3;24.1;28.04;29.69;27.51;19.54;19.39;19.73;20.06;20.5;22.82;21.54;24.74;17.67;15.54;17.83;19.38;15.98;17.21;17.17;20.61;21.45;20.17;21.13;18.6;19.84;20.89;22.12;25.98;33.97;20.69;23.3;20.92;21.12;23.25;27.99;27.24;19.7;20.59;19.68;21.17;20.31;20.33;23.51;18.77;18.88;16.57;18.27;21.02;18.31;19.61;23.73;22.88;26.23;25.64;36.72;17.93;20.44;21.03;20.93;22.53;24.75;26.52;16.9;18.53;17.69;20.28;18.53;18.27;21.83;22.82;39.93;33.83;30.87;39.54;31.24;54.98;50.48;32.2;65.58;54.05;40.92;43.14;42.89;45.91;48.5;36.9;40.16;41.21;41.34;44.97;37.87;34.91;37.26;35.86;50.1;45.7;39.86;43.6;45.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL0_A:ARG.63-.;4YL0_A:LEU.65-.;4YL0_A:ARG.66-.;4YL0_A:ALA.67-.;4YL0_A:HIS.68-.;4YL0_A:ASN.70-.;4YL0_A:ASP.71-.;4YL0_A:GLU.73-.;4YL0_A:THR.74-.;4YL0_A:ARG.106-.;4YL0_A:HIS.109-.;4YL0_A:TYR.113-.;4YL0_A:PRO.120-.;4YL0_A:ILE.121-.;4YL0_A:ARG.122-.;4YL0_A:SER.123-.;4YL0_A:VAL.124-.;4YL0_A:THR.125-.;4YL0_A:TYR.126-.;4YL0_A:THR.127-.;4YL0_A:GLN.130-.;4YL0_B:4DZ..-. 0.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.12;21.84;36.94;32.17;29.06;24.22;25.61;25.22;25.56;26.26;25.11;23.49;21.64;26.73;29.97;21.26;25.28;29.2;28.99;23.9 26.1200008392334;21.84000015258789;36.94000244140625;32.16999816894531;29.059999465942383;24.220001220703125;25.610000610351562;25.220001220703125;25.559999465942383;26.260000228881836;25.110000610351562;23.489999771118164;21.64000129699707;26.73000144958496;29.969999313354492;21.260000228881836;25.280000686645508;29.200000762939453;28.989999771118164;23.899999618530273 23.65999984741211;23.73000144958496;23.84000015258789;24.93000030517578;23.979999542236328;25.020000457763672;25.165000915527344;23.65999984741211;21.020000457763672;23.184999465942383;21.84000015258789;21.075000762939453;19.984999656677246;22.1200008392334;24.160000801086426;21.349998474121094;20.390000343322754;19.09000015258789;19.299999237060547;18.540000915527344 False 20.0 20.0 0.0 0.1187479496002197 0.6033008098602295 1.52 0.22 0.2 2.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.97 6.12 1467.0 0.99550224497722 29.063392756755064 22.270000457763672 1.52 1.52 4YL0 True 0.0199999999999999 False True 4YL0_GSH_C 4yl0 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.52 4yl0__1__1.A_2.A__1.B_1.C 4yl0 1 holo 41 20 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.C A;A 2;3 4yl0__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.008499999999998;8.9327;30.124000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_42_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;2.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;2.H;1.H A;A;A 2;7;7 1.A_126_125;1.A_73_72;1.A_70_69;1.A_122_121;1.A_113_112;2.A_68_67;2.A_34_33;2.A_42_41 1.A_66_65;1.A_67_66;1.A_69_68;1.A_70_69;1.A_73_72;1.A_74_73;1.A_109_108;1.A_113_112;1.A_122_121;1.A_123_122;1.A_124_123;1.A_126_125;1.A_127_126;2.A_26_25;2.A_27_26;2.A_28_27;2.A_30_29;2.A_31_30;2.A_34_33;2.A_41_40;2.A_42_41;2.A_45_44;2.A_61_60;2.A_65_64;2.A_68_67 15.0 0.4 12.0 0.76 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['60.36', '36.29'] ['51.63', '13.93'] ['4.47', '0.73'] ['2.18', '4.60'] ['42.25', '-130.95'] Some GSH -1686022 111 4YL0__C__GSH 0.945 0.072 26.43 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.068;0.098;0.104;0.106;0.1;0.08;0.069;0.12;0.097;0.074;0.056;0.067;0.069;0.061;0.05;0.082;0.055;0.053;0.066;0.062;0.054;0.195 -0.673;0.274;-0.05;0.581;0.215;-0.238;-0.501;0.033;0.317;-0.569;-0.653;-0.418;-0.38;-0.867;-0.984;-0.12;-0.931;-0.731;-0.449;-0.517;-0.893;nan 0.977;0.98;0.972;0.979;0.97;0.959;0.967;0.97;0.963;0.951;0.967;0.968;0.962;0.963;0.96;0.938;0.977;0.977;0.953;0.96;0.974;0.799 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.02;14.77;16.25;17.29;18.02;18.01;19.82;20.35;20.64;18.93;21.23;15.93;14.25;13.71;16.97;14.83;22.45;24.99;24.6;13.98;14.36;14.29;16.66;14.03;16.6;15.75;16.65;17.4;19.53;21.41;15.52;14.3;14.42;15.35;16.81;14.18;14.33;16.09;17.36;15.53;19.27;20.27;23.51;19.61;19.68;12.99;13.6;14.67;15.91;13.12;16.49;16.2;19.47;15.63;15.94;17.42;17.64;16.89;19.58;19.63;21.38;14.32;14.89;14.68;18.38;16.69;15.64;22.07;23.98;24.93;13.64;15.85;15.78;16.93;15.07;16.97;16.63;15.27;14.2;13.91;17.76;14.82;15.98;14.43;14.48;15.43;16.27;17.17;17.7;14.47;15.36;18.74;15.72;15.38;16.03;16.86;15.06;17.27;16.49;15.63;17.83;19.25;16.45;19.09;21.87;17.86;21.35;19.7;18.46;18.54;24.5;21.31;22.3;24.1;28.04;29.69;27.51;19.54;19.39;19.73;20.06;20.5;22.82;21.54;24.74;17.67;15.54;17.83;19.38;15.98;17.21;17.17;20.61;21.45;20.17;21.13;18.6;19.84;20.89;22.12;25.98;33.97;20.69;23.3;20.92;21.12;23.25;27.99;27.24;19.7;20.59;19.68;21.17;20.31;20.33;23.51;18.77;18.88;16.57;18.27;21.02;18.31;19.61;23.73;22.88;26.23;25.64;36.72;17.93;20.44;21.03;20.93;22.53;24.75;26.52;16.9;18.53;17.69;20.28;18.53;18.27;21.83;22.82;39.93;33.83;30.87;39.54;31.24;54.98;50.48;32.2;65.58;54.05;40.92;43.14;42.89;45.91;48.5;36.9;40.16;41.21;41.34;44.97;37.87;34.91;37.26;35.86;50.1;45.7;39.86;43.6;45.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL0_A:ARG.63-.;4YL0_A:LEU.65-.;4YL0_A:ARG.66-.;4YL0_A:ALA.67-.;4YL0_A:HIS.68-.;4YL0_A:ASN.70-.;4YL0_A:ASP.71-.;4YL0_A:GLU.73-.;4YL0_A:THR.74-.;4YL0_A:ARG.106-.;4YL0_A:HIS.109-.;4YL0_A:TYR.113-.;4YL0_A:PRO.120-.;4YL0_A:ILE.121-.;4YL0_A:ARG.122-.;4YL0_A:SER.123-.;4YL0_A:VAL.124-.;4YL0_A:THR.125-.;4YL0_A:TYR.126-.;4YL0_A:THR.127-.;4YL0_A:GLN.130-.;4YL0_B:4DZ..-. 0.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.12;21.84;36.94;32.17;29.06;24.22;25.61;25.22;25.56;26.26;25.11;23.49;21.64;26.73;29.97;21.26;25.28;29.2;28.99;23.9 26.1200008392334;21.84000015258789;36.94000244140625;32.16999816894531;29.059999465942383;24.220001220703125;25.610000610351562;25.220001220703125;25.559999465942383;26.260000228881836;25.110000610351562;23.489999771118164;21.64000129699707;26.73000144958496;29.969999313354492;21.260000228881836;25.280000686645508;29.200000762939453;28.989999771118164;23.899999618530273 23.65999984741211;23.73000144958496;23.84000015258789;24.93000030517578;23.979999542236328;25.020000457763672;25.165000915527344;23.65999984741211;21.020000457763672;23.184999465942383;21.84000015258789;21.075000762939453;19.984999656677246;22.1200008392334;24.160000801086426;21.349998474121094;20.390000343322754;19.09000015258789;19.299999237060547;18.540000915527344 False 20.0 20.0 0.0 0.1187479496002197 0.6033008098602295 1.52 0.22 0.2 2.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.97 6.12 1467.0 0.99550224497722 29.063392756755064 22.270000457763672 1.52 1.52 4YL0 True 0.0199999999999999 False True 4YL0_GSH_C 4yl0 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.52 4yl0__1__2.A_3.A__2.B_2.C 4yl0 1 holo 41 20 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.C A;A 2;3 4yl0__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.74015;2.4692999999999996;30.124000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 2.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_42_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;3.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;3.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;2.H;2.B A;A;A 7;7;2 2.A_70_69;2.A_122_121;2.A_73_72;2.A_126_125;2.A_113_112;3.A_68_67;3.A_34_33;3.A_42_41 2.A_66_65;2.A_67_66;2.A_69_68;2.A_70_69;2.A_73_72;2.A_74_73;2.A_109_108;2.A_113_112;2.A_122_121;2.A_123_122;2.A_124_123;2.A_126_125;2.A_127_126;3.A_26_25;3.A_27_26;3.A_28_27;3.A_30_29;3.A_31_30;3.A_34_33;3.A_41_40;3.A_42_41;3.A_45_44;3.A_61_60;3.A_65_64;3.A_68_67 15.0 0.4 12.0 0.76 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['60.36', '36.29'] ['51.63', '13.93'] ['4.47', '0.73'] ['2.18', '4.60'] ['42.25', '-130.95'] Some GSH -1686028 117 4YL0__C__GSH 0.945 0.072 26.43 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.068;0.098;0.104;0.106;0.1;0.08;0.069;0.12;0.097;0.074;0.056;0.067;0.069;0.061;0.05;0.082;0.055;0.053;0.066;0.062;0.054;0.195 -0.673;0.274;-0.05;0.581;0.215;-0.238;-0.501;0.033;0.317;-0.569;-0.653;-0.418;-0.38;-0.867;-0.984;-0.12;-0.931;-0.731;-0.449;-0.517;-0.893;nan 0.977;0.98;0.972;0.979;0.97;0.959;0.967;0.97;0.963;0.951;0.967;0.968;0.962;0.963;0.96;0.938;0.977;0.977;0.953;0.96;0.974;0.799 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.02;14.77;16.25;17.29;18.02;18.01;19.82;20.35;20.64;18.93;21.23;15.93;14.25;13.71;16.97;14.83;22.45;24.99;24.6;13.98;14.36;14.29;16.66;14.03;16.6;15.75;16.65;17.4;19.53;21.41;15.52;14.3;14.42;15.35;16.81;14.18;14.33;16.09;17.36;15.53;19.27;20.27;23.51;19.61;19.68;12.99;13.6;14.67;15.91;13.12;16.49;16.2;19.47;15.63;15.94;17.42;17.64;16.89;19.58;19.63;21.38;14.32;14.89;14.68;18.38;16.69;15.64;22.07;23.98;24.93;13.64;15.85;15.78;16.93;15.07;16.97;16.63;15.27;14.2;13.91;17.76;14.82;15.98;14.43;14.48;15.43;16.27;17.17;17.7;14.47;15.36;18.74;15.72;15.38;16.03;16.86;15.06;17.27;16.49;15.63;17.83;19.25;16.45;19.09;21.87;17.86;21.35;19.7;18.46;18.54;24.5;21.31;22.3;24.1;28.04;29.69;27.51;19.54;19.39;19.73;20.06;20.5;22.82;21.54;24.74;17.67;15.54;17.83;19.38;15.98;17.21;17.17;20.61;21.45;20.17;21.13;18.6;19.84;20.89;22.12;25.98;33.97;20.69;23.3;20.92;21.12;23.25;27.99;27.24;19.7;20.59;19.68;21.17;20.31;20.33;23.51;18.77;18.88;16.57;18.27;21.02;18.31;19.61;23.73;22.88;26.23;25.64;36.72;17.93;20.44;21.03;20.93;22.53;24.75;26.52;16.9;18.53;17.69;20.28;18.53;18.27;21.83;22.82;39.93;33.83;30.87;39.54;31.24;54.98;50.48;32.2;65.58;54.05;40.92;43.14;42.89;45.91;48.5;36.9;40.16;41.21;41.34;44.97;37.87;34.91;37.26;35.86;50.1;45.7;39.86;43.6;45.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;6;11;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 11;8;11;5;10;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL0_A:ARG.63-.;4YL0_A:LEU.65-.;4YL0_A:ARG.66-.;4YL0_A:ALA.67-.;4YL0_A:HIS.68-.;4YL0_A:ASN.70-.;4YL0_A:ASP.71-.;4YL0_A:GLU.73-.;4YL0_A:THR.74-.;4YL0_A:ARG.106-.;4YL0_A:HIS.109-.;4YL0_A:TYR.113-.;4YL0_A:PRO.120-.;4YL0_A:ILE.121-.;4YL0_A:ARG.122-.;4YL0_A:SER.123-.;4YL0_A:VAL.124-.;4YL0_A:THR.125-.;4YL0_A:TYR.126-.;4YL0_A:THR.127-.;4YL0_A:GLN.130-.;4YL0_B:4DZ..-. 0.0 0.0 2.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 26.12;21.84;36.94;32.17;29.06;24.22;25.61;25.22;25.56;26.26;25.11;23.49;21.64;26.73;29.97;21.26;25.28;29.2;28.99;23.9 26.1200008392334;21.84000015258789;36.94000244140625;32.16999816894531;29.059999465942383;24.220001220703125;25.610000610351562;25.220001220703125;25.559999465942383;26.260000228881836;25.110000610351562;23.489999771118164;21.64000129699707;26.73000144958496;29.969999313354492;21.260000228881836;25.280000686645508;29.200000762939453;28.989999771118164;23.899999618530273 23.65999984741211;23.73000144958496;23.84000015258789;24.93000030517578;23.979999542236328;25.020000457763672;25.165000915527344;23.65999984741211;21.020000457763672;23.184999465942383;21.84000015258789;21.075000762939453;19.984999656677246;22.1200008392334;24.160000801086426;21.349998474121094;20.390000343322754;19.09000015258789;19.299999237060547;18.540000915527344 False 20.0 20.0 0.0 0.1187479496002197 0.6033008098602295 1.52 0.22 0.2 2.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.97 6.12 1467.0 0.99550224497722 29.063392756755064 22.270000457763672 1.52 1.52 4YL0 True 0.0199999999999999 False True 4YL0_GSH_C 4yl0 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.52 4yl0__1__1.A_3.A__3.B_3.C 4yl0 1 holo 41 20 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.C A;A 2;3 4yl0__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.7316500000000006;-11.402;30.124000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 13 3.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;3.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_34_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_42_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;3.B;1.H A;A;A 7;2;7 1.A_34_33;1.A_42_41;1.A_68_67;3.A_113_112;3.A_122_121;3.A_73_72;3.A_126_125;3.A_70_69 1.A_26_25;1.A_27_26;1.A_28_27;1.A_30_29;1.A_31_30;1.A_34_33;1.A_41_40;1.A_42_41;1.A_45_44;1.A_61_60;1.A_65_64;1.A_68_67;3.A_66_65;3.A_67_66;3.A_69_68;3.A_70_69;3.A_73_72;3.A_74_73;3.A_109_108;3.A_113_112;3.A_122_121;3.A_123_122;3.A_124_123;3.A_126_125;3.A_127_126 15.0 0.4 12.0 0.76 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['60.36', '36.29'] ['51.63', '13.93'] ['4.47', '0.73'] ['2.18', '4.60'] ['42.25', '-130.95'] Some GSH -1686084 173 4YL1__D__GSH__A 0.965 0.1 15.03 1.0 20.0 1.0 A 203.0 D 4.0 . A True 0.139;0.099;0.122;0.128;0.139;0.133;0.289;0.116;0.114;0.143;0.126;0.111;0.099;0.106;0.1;0.094;0.092;0.112;0.089;0.095;0.095;0.101;0.098;0.234 0.327;-0.137;0.997;0.365;1.39;0.866;3.151;0.452;0.293;0.389;1.007;0.071;0.195;0.782;0.305;0.177;-0.258;0.482;0.09;0.269;0.443;0.412;-0.123;nan 0.913;0.97;0.969;0.974;0.965;0.967;0.907;0.971;0.974;0.975;0.958;0.952;0.964;0.965;0.933;0.948;0.957;0.954;0.957;0.956;0.956;0.944;0.953;0.824 1.0;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.3;13.23;12.25;12.36;14.67;15.81;28.17;32.43;28.75;12.3;12.72;13.07;12.64;13.52;13.57;15.26;14.57;13.9;14.55;15.83;11.8;11.39;10.62;12.85;12.3;16.25;18.48;21.64;10.79;10.65;10.42;11.31;11.28;12.64;12.62;12.91;14.31;15.01;16.64;11.27;11.66;10.66;11.18;13.03;10.13;10.04;10.88;11.36;10.71;11.8;12.3;13.34;12.58;12.66;9.92;10.3;10.15;10.82;14.3;17.58;20.22;22.04;19.35;13.53;25.19;10.35;9.98;10.46;10.91;9.76;10.92;11.68;12.86;10.07;10.82;10.97;11.51;12.89;13.7;13.63;14.89;10.85;10.55;11.47;13.23;11.6;12.29;14.14;14.7;15.49;10.41;10.98;10.99;12.19;11.37;11.9;11.93;12.24;11.87;11.6;13.02;11.69;12.19;12.52;11.38;10.56;11.84;12.0;13.42;11.78;11.91;13.54;11.91;11.55;12.06;12.01;12.01;12.11;12.46;12.26;13.96;14.6;13.49;11.48;14.38;12.22;13.97;13.03;12.32;12.97;17.32;16.45;15.63;17.08;19.1;20.54;20.26;14.66;14.76;14.53;15.46;15.71;17.81;17.0;20.79;13.9;13.67;14.05;15.14;13.3;12.96;13.06;13.91;15.77;14.77;16.14;14.17;14.82;15.37;16.18;18.23;21.91;15.9;15.49;14.86;15.8;17.39;20.2;20.74;14.68;14.07;14.38;14.79;14.27;15.8;18.77;13.38;13.63;13.51;13.84;14.06;12.84;13.86;14.69;15.48;16.81;15.82;22.68;14.65;15.16;14.79;16.1;17.26;19.33;21.34;12.61;13.51;13.8;14.87;14.55;15.63;16.39;18.3;23.83;27.17;35.85;28.03;44.67;30.03;28.4;66.4;47.7;40.59;31.92;37.33;32.93;28.41;29.54;28.39;30.97;31.8;29.02;23.96;27.38;32.17;25.81;27.54;29.97;28.83;28.62;31.38;33.06;51.2;60.16;63.13;56.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL1_A:GLU.62-.;4YL1_A:ARG.63-.;4YL1_A:LEU.65-.;4YL1_A:ARG.66-.;4YL1_A:ALA.67-.;4YL1_A:HIS.68-.;4YL1_A:ARG.69-A;4YL1_A:ASN.70-.;4YL1_A:ASP.71-.;4YL1_A:GLU.73-.;4YL1_A:THR.74-.;4YL1_A:ARG.106-.;4YL1_A:HIS.109-.;4YL1_A:TYR.113-.;4YL1_A:PRO.120-.;4YL1_A:ILE.121-.;4YL1_A:ARG.122-.;4YL1_A:SER.123-.;4YL1_A:VAL.124-.;4YL1_A:THR.125-.;4YL1_A:TYR.126-.;4YL1_A:THR.127-.;4YL1_A:GLN.130-.;4YL1_B:4U8..-. 8.0 0.0 1.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 15.31;14.05;16.71;17.42;17.71;15.33;14.64;13.08;13.6;13.87;14.26;13.5;14.09;15.82;17.85;12.94;15.31;15.17;15.13;14.89 15.3100004196167;14.050000190734863;16.71000099182129;17.420000076293945;17.71000099182129;15.329999923706055;14.640000343322754;13.079999923706055;13.600000381469727;13.869999885559082;14.260000228881836;13.5;14.09000015258789;15.820000648498535;17.849998474121094;12.9399995803833;15.3100004196167;15.170000076293945;15.130000114440918;14.890000343322754 14.28000020980835;14.699999809265137;14.890000343322754;15.130000114440918;14.890000343322754;14.890000343322754;15.170000076293945;14.820000648498535;13.924999713897705;15.010000228881836;14.699999809265137;14.0600004196167;13.954999446868896;14.890000343322754;15.349999904632568;14.0600004196167;13.860000610351562;13.029999732971191;13.029999732971191;13.0600004196167 False 20.0 20.0 0.0 0.0963199138641357 0.5165140628814697 1.41 0.1746 0.1627 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 12.84 1443.0 1.0248597415612497 22.631951458203613 17.309999465942383 1.41 1.41 4YL1 True 0.0118999999999999 False True 4YL1_GSH_D 4yl1 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl1__1__1.A_2.A__1.B_1.D 4yl1 1 holo 42 19 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.D A;A 2;4 4yl1__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 8.06495;8.9406;30.168950000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_34_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;2.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;2.H;1.H A;A;A 2;7;7 1.A_126_125;1.A_73_72;1.A_70_69;1.A_122_121;1.A_113_112;2.A_68_67;2.A_34_33 1.A_66_65;1.A_67_66;1.A_69_68;1.A_70_69;1.A_73_72;1.A_74_73;1.A_109_108;1.A_113_112;1.A_122_121;1.A_123_122;1.A_126_125;1.A_127_126;2.A_26_25;2.A_27_26;2.A_28_27;2.A_30_29;2.A_31_30;2.A_34_33;2.A_41_40;2.A_42_41;2.A_45_44;2.A_61_60;2.A_65_64;2.A_68_67 15.0 0.68 18.0 0.78 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.65'] ['51.61'] ['1.74'] ['3.27'] ['44.98'] Some GSH -1686090 179 4YL1__D__GSH__A 0.965 0.1 15.03 1.0 20.0 1.0 A 203.0 D 4.0 . A True 0.139;0.099;0.122;0.128;0.139;0.133;0.289;0.116;0.114;0.143;0.126;0.111;0.099;0.106;0.1;0.094;0.092;0.112;0.089;0.095;0.095;0.101;0.098;0.234 0.327;-0.137;0.997;0.365;1.39;0.866;3.151;0.452;0.293;0.389;1.007;0.071;0.195;0.782;0.305;0.177;-0.258;0.482;0.09;0.269;0.443;0.412;-0.123;nan 0.913;0.97;0.969;0.974;0.965;0.967;0.907;0.971;0.974;0.975;0.958;0.952;0.964;0.965;0.933;0.948;0.957;0.954;0.957;0.956;0.956;0.944;0.953;0.824 1.0;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.3;13.23;12.25;12.36;14.67;15.81;28.17;32.43;28.75;12.3;12.72;13.07;12.64;13.52;13.57;15.26;14.57;13.9;14.55;15.83;11.8;11.39;10.62;12.85;12.3;16.25;18.48;21.64;10.79;10.65;10.42;11.31;11.28;12.64;12.62;12.91;14.31;15.01;16.64;11.27;11.66;10.66;11.18;13.03;10.13;10.04;10.88;11.36;10.71;11.8;12.3;13.34;12.58;12.66;9.92;10.3;10.15;10.82;14.3;17.58;20.22;22.04;19.35;13.53;25.19;10.35;9.98;10.46;10.91;9.76;10.92;11.68;12.86;10.07;10.82;10.97;11.51;12.89;13.7;13.63;14.89;10.85;10.55;11.47;13.23;11.6;12.29;14.14;14.7;15.49;10.41;10.98;10.99;12.19;11.37;11.9;11.93;12.24;11.87;11.6;13.02;11.69;12.19;12.52;11.38;10.56;11.84;12.0;13.42;11.78;11.91;13.54;11.91;11.55;12.06;12.01;12.01;12.11;12.46;12.26;13.96;14.6;13.49;11.48;14.38;12.22;13.97;13.03;12.32;12.97;17.32;16.45;15.63;17.08;19.1;20.54;20.26;14.66;14.76;14.53;15.46;15.71;17.81;17.0;20.79;13.9;13.67;14.05;15.14;13.3;12.96;13.06;13.91;15.77;14.77;16.14;14.17;14.82;15.37;16.18;18.23;21.91;15.9;15.49;14.86;15.8;17.39;20.2;20.74;14.68;14.07;14.38;14.79;14.27;15.8;18.77;13.38;13.63;13.51;13.84;14.06;12.84;13.86;14.69;15.48;16.81;15.82;22.68;14.65;15.16;14.79;16.1;17.26;19.33;21.34;12.61;13.51;13.8;14.87;14.55;15.63;16.39;18.3;23.83;27.17;35.85;28.03;44.67;30.03;28.4;66.4;47.7;40.59;31.92;37.33;32.93;28.41;29.54;28.39;30.97;31.8;29.02;23.96;27.38;32.17;25.81;27.54;29.97;28.83;28.62;31.38;33.06;51.2;60.16;63.13;56.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL1_A:GLU.62-.;4YL1_A:ARG.63-.;4YL1_A:LEU.65-.;4YL1_A:ARG.66-.;4YL1_A:ALA.67-.;4YL1_A:HIS.68-.;4YL1_A:ARG.69-A;4YL1_A:ASN.70-.;4YL1_A:ASP.71-.;4YL1_A:GLU.73-.;4YL1_A:THR.74-.;4YL1_A:ARG.106-.;4YL1_A:HIS.109-.;4YL1_A:TYR.113-.;4YL1_A:PRO.120-.;4YL1_A:ILE.121-.;4YL1_A:ARG.122-.;4YL1_A:SER.123-.;4YL1_A:VAL.124-.;4YL1_A:THR.125-.;4YL1_A:TYR.126-.;4YL1_A:THR.127-.;4YL1_A:GLN.130-.;4YL1_B:4U8..-. 8.0 0.0 1.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 15.31;14.05;16.71;17.42;17.71;15.33;14.64;13.08;13.6;13.87;14.26;13.5;14.09;15.82;17.85;12.94;15.31;15.17;15.13;14.89 15.3100004196167;14.050000190734863;16.71000099182129;17.420000076293945;17.71000099182129;15.329999923706055;14.640000343322754;13.079999923706055;13.600000381469727;13.869999885559082;14.260000228881836;13.5;14.09000015258789;15.820000648498535;17.849998474121094;12.9399995803833;15.3100004196167;15.170000076293945;15.130000114440918;14.890000343322754 14.28000020980835;14.699999809265137;14.890000343322754;15.130000114440918;14.890000343322754;14.890000343322754;15.170000076293945;14.820000648498535;13.924999713897705;15.010000228881836;14.699999809265137;14.0600004196167;13.954999446868896;14.890000343322754;15.349999904632568;14.0600004196167;13.860000610351562;13.029999732971191;13.029999732971191;13.0600004196167 False 20.0 20.0 0.0 0.0963199138641357 0.5165140628814697 1.41 0.1746 0.1627 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 12.84 1443.0 1.0248597415612497 22.631951458203613 17.309999465942383 1.41 1.41 4YL1 True 0.0118999999999999 False True 4YL1_GSH_D 4yl1 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl1__1__2.A_3.A__2.B_2.D 4yl1 1 holo 42 19 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;2.D A;A 2;4 4yl1__1__2.D 2 D GSH SMALLMOLECULE cofactor 11 -11.775200000000002;2.5142;30.168950000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 2.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;3.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_34_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;3.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;2.H;2.B A;A;A 7;7;2 2.A_70_69;2.A_122_121;2.A_73_72;2.A_126_125;2.A_113_112;3.A_68_67;3.A_34_33 2.A_66_65;2.A_67_66;2.A_69_68;2.A_70_69;2.A_73_72;2.A_74_73;2.A_109_108;2.A_113_112;2.A_122_121;2.A_123_122;2.A_126_125;2.A_127_126;3.A_26_25;3.A_27_26;3.A_28_27;3.A_30_29;3.A_31_30;3.A_34_33;3.A_41_40;3.A_42_41;3.A_45_44;3.A_61_60;3.A_65_64;3.A_68_67 15.0 0.68 18.0 0.78 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.65'] ['51.61'] ['1.74'] ['3.27'] ['44.98'] Some GSH -1686096 185 4YL1__D__GSH__A 0.965 0.1 15.03 1.0 20.0 1.0 A 203.0 D 4.0 . A True 0.139;0.099;0.122;0.128;0.139;0.133;0.289;0.116;0.114;0.143;0.126;0.111;0.099;0.106;0.1;0.094;0.092;0.112;0.089;0.095;0.095;0.101;0.098;0.234 0.327;-0.137;0.997;0.365;1.39;0.866;3.151;0.452;0.293;0.389;1.007;0.071;0.195;0.782;0.305;0.177;-0.258;0.482;0.09;0.269;0.443;0.412;-0.123;nan 0.913;0.97;0.969;0.974;0.965;0.967;0.907;0.971;0.974;0.975;0.958;0.952;0.964;0.965;0.933;0.948;0.957;0.954;0.957;0.956;0.956;0.944;0.953;0.824 1.0;1.0;1.0;1.0;1.0;1.0;0.709090909090909;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.3;13.23;12.25;12.36;14.67;15.81;28.17;32.43;28.75;12.3;12.72;13.07;12.64;13.52;13.57;15.26;14.57;13.9;14.55;15.83;11.8;11.39;10.62;12.85;12.3;16.25;18.48;21.64;10.79;10.65;10.42;11.31;11.28;12.64;12.62;12.91;14.31;15.01;16.64;11.27;11.66;10.66;11.18;13.03;10.13;10.04;10.88;11.36;10.71;11.8;12.3;13.34;12.58;12.66;9.92;10.3;10.15;10.82;14.3;17.58;20.22;22.04;19.35;13.53;25.19;10.35;9.98;10.46;10.91;9.76;10.92;11.68;12.86;10.07;10.82;10.97;11.51;12.89;13.7;13.63;14.89;10.85;10.55;11.47;13.23;11.6;12.29;14.14;14.7;15.49;10.41;10.98;10.99;12.19;11.37;11.9;11.93;12.24;11.87;11.6;13.02;11.69;12.19;12.52;11.38;10.56;11.84;12.0;13.42;11.78;11.91;13.54;11.91;11.55;12.06;12.01;12.01;12.11;12.46;12.26;13.96;14.6;13.49;11.48;14.38;12.22;13.97;13.03;12.32;12.97;17.32;16.45;15.63;17.08;19.1;20.54;20.26;14.66;14.76;14.53;15.46;15.71;17.81;17.0;20.79;13.9;13.67;14.05;15.14;13.3;12.96;13.06;13.91;15.77;14.77;16.14;14.17;14.82;15.37;16.18;18.23;21.91;15.9;15.49;14.86;15.8;17.39;20.2;20.74;14.68;14.07;14.38;14.79;14.27;15.8;18.77;13.38;13.63;13.51;13.84;14.06;12.84;13.86;14.69;15.48;16.81;15.82;22.68;14.65;15.16;14.79;16.1;17.26;19.33;21.34;12.61;13.51;13.8;14.87;14.55;15.63;16.39;18.3;23.83;27.17;35.85;28.03;44.67;30.03;28.4;66.4;47.7;40.59;31.92;37.33;32.93;28.41;29.54;28.39;30.97;31.8;29.02;23.96;27.38;32.17;25.81;27.54;29.97;28.83;28.62;31.38;33.06;51.2;60.16;63.13;56.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;32 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YL1_A:GLU.62-.;4YL1_A:ARG.63-.;4YL1_A:LEU.65-.;4YL1_A:ARG.66-.;4YL1_A:ALA.67-.;4YL1_A:HIS.68-.;4YL1_A:ARG.69-A;4YL1_A:ASN.70-.;4YL1_A:ASP.71-.;4YL1_A:GLU.73-.;4YL1_A:THR.74-.;4YL1_A:ARG.106-.;4YL1_A:HIS.109-.;4YL1_A:TYR.113-.;4YL1_A:PRO.120-.;4YL1_A:ILE.121-.;4YL1_A:ARG.122-.;4YL1_A:SER.123-.;4YL1_A:VAL.124-.;4YL1_A:THR.125-.;4YL1_A:TYR.126-.;4YL1_A:THR.127-.;4YL1_A:GLN.130-.;4YL1_B:4U8..-. 8.0 0.0 1.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 15.31;14.05;16.71;17.42;17.71;15.33;14.64;13.08;13.6;13.87;14.26;13.5;14.09;15.82;17.85;12.94;15.31;15.17;15.13;14.89 15.3100004196167;14.050000190734863;16.71000099182129;17.420000076293945;17.71000099182129;15.329999923706055;14.640000343322754;13.079999923706055;13.600000381469727;13.869999885559082;14.260000228881836;13.5;14.09000015258789;15.820000648498535;17.849998474121094;12.9399995803833;15.3100004196167;15.170000076293945;15.130000114440918;14.890000343322754 14.28000020980835;14.699999809265137;14.890000343322754;15.130000114440918;14.890000343322754;14.890000343322754;15.170000076293945;14.820000648498535;13.924999713897705;15.010000228881836;14.699999809265137;14.0600004196167;13.954999446868896;14.890000343322754;15.349999904632568;14.0600004196167;13.860000610351562;13.029999732971191;13.029999732971191;13.0600004196167 False 20.0 20.0 0.0 0.0963199138641357 0.5165140628814697 1.41 0.1746 0.1627 0.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 12.84 1443.0 1.0248597415612497 22.631951458203613 17.309999465942383 1.41 1.41 4YL1 True 0.0118999999999999 False True 4YL1_GSH_D 4yl1 2015-03-04 trimeric X-RAY DIFFRACTION ISOMERASE/ISOMERASE INHIBITOR 1.41 4yl1__1__1.A_3.A__3.B_3.D 4yl1 1 holo 42 19 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.B;3.D A;A 2;4 4yl1__1__3.D 3 D GSH SMALLMOLECULE cofactor 11 3.71025;-11.454800000000002;30.168950000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 9 3.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_122_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_126_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_68_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.A_34_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 148;148 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 3.H;3.B;1.H A;A;A 7;2;7 1.A_34_33;1.A_68_67;3.A_113_112;3.A_122_121;3.A_73_72;3.A_126_125;3.A_70_69 1.A_26_25;1.A_27_26;1.A_28_27;1.A_30_29;1.A_31_30;1.A_34_33;1.A_41_40;1.A_42_41;1.A_45_44;1.A_61_60;1.A_65_64;1.A_68_67;3.A_66_65;3.A_67_66;3.A_69_68;3.A_70_69;3.A_73_72;3.A_74_73;3.A_109_108;3.A_113_112;3.A_122_121;3.A_123_122;3.A_126_125;3.A_127_126 15.0 0.68 18.0 0.78 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.65'] ['51.61'] ['1.74'] ['3.27'] ['44.98'] Some GSH -1696685 213 3M3M__B__GSH 0.968 0.094 15.02 1.0 20.0 1.0 A 209.0 B 2.0 . True 0.057;0.063;0.055;0.096;0.059;0.089;0.075;0.064;0.046;0.088;0.082;0.063;0.074;0.059;0.054;0.094;0.084;0.056;0.147;0.071;0.064;0.073;0.054;0.099;0.065;0.064;0.07;0.071;0.108;0.095;0.11;0.099;0.11;0.139;0.096;0.128;0.082;0.09;0.081;0.06;0.05;0.063;0.07;0.08 -0.859;-0.518;-0.847;-0.329;-0.715;-0.01;-0.463;-0.488;-1.157;-0.66;-0.406;-0.809;-0.529;-1.021;-1.134;0.088;-0.361;-0.778;0.558;-0.541;-0.659;-0.498;-0.693;-0.488;-0.861;-0.6;-0.627;-0.452;-0.284;-0.023;0.162;0.216;0.342;0.424;-0.461;0.24;-0.667;0.014;-0.339;-0.928;-1.129;-0.696;-0.507;nan 0.979;0.973;0.98;0.959;0.987;0.974;0.986;0.984;0.993;0.984;0.977;0.978;0.969;0.969;0.967;0.947;0.978;0.969;0.93;0.969;0.979;0.984;0.991;0.967;0.989;0.99;0.986;0.989;0.978;0.989;0.988;0.983;0.984;0.98;0.985;0.977;0.976;0.981;0.989;0.979;0.984;0.966;0.975;0.997 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.01;9.15;10.64;10.12;9.15;9.39;13.05;13.44;13.37;12.95;15.29;17.76;9.59;9.36;10.5;10.61;9.55;8.75;9.96;10.66;9.71;14.61;16.47;18.64;10.2;11.45;11.97;13.51;13.77;16.39;22.9;24.4;28.37;25.45;28.5;10.57;10.18;10.23;9.41;10.37;12.75;8.99;8.96;9.33;8.86;9.08;8.33;6.6;7.07;7.71;10.25;14.14;6.27;8.02;7.54;7.84;8.67;9.1;15.57;6.91;7.55;6.28;6.99;6.08;6.94;6.42;7.61;6.27;7.21;7.58;10.24;6.59;6.29;5.76;6.61;6.38;6.84;4.85;5.8;7.07;5.97;7.65;8.0;8.66;8.34;6.12;9.09;8.55;9.01;9.93;11.88;14.3;9.92;12.64;11.43;11.56;13.06;12.52;12.24;13.81;16.13;16.52;17.68;11.55;13.22;12.82;14.94;14.03;17.05;17.94;17.35;13.31;14.68;16.1;16.28;14.12;14.05;15.45;16.13;19.95;17.93;18.22;18.21;15.85;14.2;16.48;16.45;14.9;17.1;18.93;13.5;13.98;14.61;17.44;16.2;15.29;16.0;15.45;15.14;18.23;17.19;17.86;20.36;27.38;41.61;45.4;45.92;11.22;10.02;11.19;11.1;9.99;9.16;11.47;10.27;13.43;7.88;10.56;9.35;9.03;7.66;7.9;8.69;12.21;9.96;9.13;10.91;9.56;10.61;10.39;9.27;9.32;9.8;8.98;7.86;10.16;10.68;11.63;10.99;9.61;10.51;9.0;10.66;13.89;16.27;21.86;25.92;9.57;7.36;8.53;9.11;7.09;9.26;8.46;9.6;7.17;8.95;9.36;8.27;9.19;8.4;9.2;8.6;6.41;8.91;9.7;7.55;10.69;9.53;9.71;8.49;6.18;6.88;8.83;9.72;10.66;11.02;11.52;11.31;10.56;13.19;10.08;13.27;6.67;5.77;5.29;5.67;7.3;7.93;8.79;7.94;8.79;7.1;6.75;6.26;7.43;8.47;6.45;6.5;6.87;8.67;7.76;7.06;9.76;13.92;10.43;6.99;7.44;8.37;7.57;8.83;5.89;8.26;8.05;8.42;6.36;6.61;9.27;9.55;6.34;7.69;6.59;6.4;7.92;7.35;9.68;11.94;12.9;6.3;6.78;5.67;6.41;6.06;7.68;11.84;8.57;10.36;5.48;6.43;8.04;8.97;7.6;11.29;8.97;15.19;7.42;8.25;6.78;8.2;9.2;7.41;6.84;12.04;9.79;13.54;9.91;10.73;10.77;12.32;10.77;10.71;10.96;10.58;11.88;12.97;12.66;12.52;8.67;10.01;10.8;12.88;9.24;11.27;12.55;11.36;11.75;11.58;12.61;9.93;12.54;13.59;13.29;13.13;15.76;20.77;14.25;22.24;16.19;18.72;14.6;14.91;17.87;20.07;14.22;16.02;18.14;18.51;17.18;12.58;15.71;17.12;7.71;8.16;9.69;8.73;7.47;8.72;7.17;8.23;8.6;10.22;12.1;15.09;15.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;12;7;5;9;7;13;10;9;8;9;9;9;5;9;8;10;12;9;9;5;10;9;8;8;15;10;7;9;6;9;10;10;10;10;6;8;12;12;13;13;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3M3M_A:TYR.7-.;3M3M_A:GLY.8-.;3M3M_A:ASP.9-.;3M3M_A:ARG.11-.;3M3M_A:SER.12-.;3M3M_A:GLY.13-.;3M3M_A:ASN.14-.;3M3M_A:CYS.15-.;3M3M_A:TYR.16-.;3M3M_A:LYS.17-.;3M3M_A:ILE.18-.;3M3M_A:VAL.34-.;3M3M_A:ASP.35-.;3M3M_A:ILE.36-.;3M3M_A:LEU.37-.;3M3M_A:GLY.39-.;3M3M_A:ASP.40-.;3M3M_A:THR.41-.;3M3M_A:GLN.42-.;3M3M_A:PHE.46-.;3M3M_A:ASN.50-.;3M3M_A:ASN.52-.;3M3M_A:GLY.53-.;3M3M_A:LYS.54-.;3M3M_A:ILE.55-.;3M3M_A:PRO.56-.;3M3M_A:VAL.57-.;3M3M_A:TRP.67-.;3M3M_A:GLU.68-.;3M3M_A:SER.69-.;3M3M_A:ASN.70-.;3M3M_A:ALA.71-.;3M3M_A:ILE.72-.;3M3M_A:GLN.97-.;3M3M_A:GLU.100-.;3M3M_A:GLN.101-.;3M3M_A:GLU.105-.;3M3M_A:ALA.109-.;3M3M_A:VAL.110-.;3M3M_A:ARG.112-.;3M3M_A:PHE.113-.;3M3M_A:TYR.117-.;3M3M_A:TYR.167-.;3M3M_C:NA..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 7.46;7.66;6.8;9.19;10.1;9.25;8.67;10.21;11.35;9.95;12.26;12.51;11.93;12.03;19.54;13.58;20.44;34.29;36.59;36.51 7.460000038146973;7.659999847412109;6.800000190734863;9.190000534057617;10.100000381469727;9.25;8.670000076293945;10.210000038146973;11.350000381469727;9.949999809265137;12.260000228881836;12.510000228881836;11.929999351501465;12.029999732971191;19.540000915527344;13.579999923706055;20.440000534057617;34.290000915527344;36.59000015258789;36.5099983215332 8.969999313354492;9.095000267028809;8.97499942779541;8.829999923706055;8.569999694824219;9.12000036239624;9.325000286102295;9.789999961853027;10.369999885559082;10.21500015258789;10.660000801086426;11.630000114440918;10.660000801086426;10.670000553131104;10.25;13.3100004196167;13.3100004196167;14.00499963760376;15.289999961853027;14.029999732971191 False 20.0 20.0 0.0 0.182119607925415 0.3107831478118896 1.75 0.2 0.16 2.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 1.02 1882.0 1.0703069355600514 15.71957715037548 13.190000534057615 1.75 1.75 2.5 3M3M True 0.04 False True 3M3M_GSH_B 3m3m 2010-03-09 monomeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.75 3m3m__1__1.A__1.B_1.C 3m3m 1 ion 29 16 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.B;1.C A;A 2;3 3m3m__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 16.46655;27.9767;17.179550000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 21 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrophobic_contacts;1.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_17_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.C;1.E A;A 3;5 1.A_55_53;1.A_17_15;1.A_69_67;1.A_101_99;1.A_68_66;1.A_54_52 1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_17_15;1.A_36_34;1.A_41_39;1.A_42_40;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_100_98;1.A_101_99;1.A_105_103;1.A_167_165 15.0 3.21 12.0 2.15 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.85'] ['16.80'] ['2.59'] ['3.16'] ['140.78'] ['CA1,N1', 'OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['21', '10000', '3516', '34', '10000', '136'] ['1.47', '1.23', '1.52', '1.53', '1.23', '1.81'] ['0.02', '0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.02'] ['2.23', '8.00', '-2.20', '2.34', '4.99', '3.52'] ['1.52', '1.39', '1.47', '1.55', '1.33', '1.88'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '471', '1899', '34', '34', '302'] ['113.84', '115.83', '122.95', '111.28', '114.19', '122.34'] ['2.33', '1.73', '1.69', '1.43', '1.12', '1.44'] ['3.45', '0.09', '0.01', '2.42', '0.29', '0.24'] ['-3.24', '2.78', '-2.70', '-3.38', '-3.02', '-3.27'] ['106.29', '120.66', '118.39', '106.47', '110.80', '117.63'] ['HN11', 'HN11'] ['2.01', '1.56'] ['0.59', '0.53'] ['3', '4'] Pass GSH -1696687 215 3M3M__B__GSH 0.968 0.094 15.02 1.0 20.0 1.0 A 209.0 B 2.0 . True 0.057;0.063;0.055;0.096;0.059;0.089;0.075;0.064;0.046;0.088;0.082;0.063;0.074;0.059;0.054;0.094;0.084;0.056;0.147;0.071;0.064;0.073;0.054;0.099;0.065;0.064;0.07;0.071;0.108;0.095;0.11;0.099;0.11;0.139;0.096;0.128;0.082;0.09;0.081;0.06;0.05;0.063;0.07;0.08 -0.859;-0.518;-0.847;-0.329;-0.715;-0.01;-0.463;-0.488;-1.157;-0.66;-0.406;-0.809;-0.529;-1.021;-1.134;0.088;-0.361;-0.778;0.558;-0.541;-0.659;-0.498;-0.693;-0.488;-0.861;-0.6;-0.627;-0.452;-0.284;-0.023;0.162;0.216;0.342;0.424;-0.461;0.24;-0.667;0.014;-0.339;-0.928;-1.129;-0.696;-0.507;nan 0.979;0.973;0.98;0.959;0.987;0.974;0.986;0.984;0.993;0.984;0.977;0.978;0.969;0.969;0.967;0.947;0.978;0.969;0.93;0.969;0.979;0.984;0.991;0.967;0.989;0.99;0.986;0.989;0.978;0.989;0.988;0.983;0.984;0.98;0.985;0.977;0.976;0.981;0.989;0.979;0.984;0.966;0.975;0.997 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.01;9.15;10.64;10.12;9.15;9.39;13.05;13.44;13.37;12.95;15.29;17.76;9.59;9.36;10.5;10.61;9.55;8.75;9.96;10.66;9.71;14.61;16.47;18.64;10.2;11.45;11.97;13.51;13.77;16.39;22.9;24.4;28.37;25.45;28.5;10.57;10.18;10.23;9.41;10.37;12.75;8.99;8.96;9.33;8.86;9.08;8.33;6.6;7.07;7.71;10.25;14.14;6.27;8.02;7.54;7.84;8.67;9.1;15.57;6.91;7.55;6.28;6.99;6.08;6.94;6.42;7.61;6.27;7.21;7.58;10.24;6.59;6.29;5.76;6.61;6.38;6.84;4.85;5.8;7.07;5.97;7.65;8.0;8.66;8.34;6.12;9.09;8.55;9.01;9.93;11.88;14.3;9.92;12.64;11.43;11.56;13.06;12.52;12.24;13.81;16.13;16.52;17.68;11.55;13.22;12.82;14.94;14.03;17.05;17.94;17.35;13.31;14.68;16.1;16.28;14.12;14.05;15.45;16.13;19.95;17.93;18.22;18.21;15.85;14.2;16.48;16.45;14.9;17.1;18.93;13.5;13.98;14.61;17.44;16.2;15.29;16.0;15.45;15.14;18.23;17.19;17.86;20.36;27.38;41.61;45.4;45.92;11.22;10.02;11.19;11.1;9.99;9.16;11.47;10.27;13.43;7.88;10.56;9.35;9.03;7.66;7.9;8.69;12.21;9.96;9.13;10.91;9.56;10.61;10.39;9.27;9.32;9.8;8.98;7.86;10.16;10.68;11.63;10.99;9.61;10.51;9.0;10.66;13.89;16.27;21.86;25.92;9.57;7.36;8.53;9.11;7.09;9.26;8.46;9.6;7.17;8.95;9.36;8.27;9.19;8.4;9.2;8.6;6.41;8.91;9.7;7.55;10.69;9.53;9.71;8.49;6.18;6.88;8.83;9.72;10.66;11.02;11.52;11.31;10.56;13.19;10.08;13.27;6.67;5.77;5.29;5.67;7.3;7.93;8.79;7.94;8.79;7.1;6.75;6.26;7.43;8.47;6.45;6.5;6.87;8.67;7.76;7.06;9.76;13.92;10.43;6.99;7.44;8.37;7.57;8.83;5.89;8.26;8.05;8.42;6.36;6.61;9.27;9.55;6.34;7.69;6.59;6.4;7.92;7.35;9.68;11.94;12.9;6.3;6.78;5.67;6.41;6.06;7.68;11.84;8.57;10.36;5.48;6.43;8.04;8.97;7.6;11.29;8.97;15.19;7.42;8.25;6.78;8.2;9.2;7.41;6.84;12.04;9.79;13.54;9.91;10.73;10.77;12.32;10.77;10.71;10.96;10.58;11.88;12.97;12.66;12.52;8.67;10.01;10.8;12.88;9.24;11.27;12.55;11.36;11.75;11.58;12.61;9.93;12.54;13.59;13.29;13.13;15.76;20.77;14.25;22.24;16.19;18.72;14.6;14.91;17.87;20.07;14.22;16.02;18.14;18.51;17.18;12.58;15.71;17.12;7.71;8.16;9.69;8.73;7.47;8.72;7.17;8.23;8.6;10.22;12.1;15.09;15.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;12;7;5;9;7;13;10;9;8;9;9;9;5;9;8;10;12;9;9;5;10;9;8;8;15;10;7;9;6;9;10;10;10;10;6;8;12;12;13;13;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3M3M_A:TYR.7-.;3M3M_A:GLY.8-.;3M3M_A:ASP.9-.;3M3M_A:ARG.11-.;3M3M_A:SER.12-.;3M3M_A:GLY.13-.;3M3M_A:ASN.14-.;3M3M_A:CYS.15-.;3M3M_A:TYR.16-.;3M3M_A:LYS.17-.;3M3M_A:ILE.18-.;3M3M_A:VAL.34-.;3M3M_A:ASP.35-.;3M3M_A:ILE.36-.;3M3M_A:LEU.37-.;3M3M_A:GLY.39-.;3M3M_A:ASP.40-.;3M3M_A:THR.41-.;3M3M_A:GLN.42-.;3M3M_A:PHE.46-.;3M3M_A:ASN.50-.;3M3M_A:ASN.52-.;3M3M_A:GLY.53-.;3M3M_A:LYS.54-.;3M3M_A:ILE.55-.;3M3M_A:PRO.56-.;3M3M_A:VAL.57-.;3M3M_A:TRP.67-.;3M3M_A:GLU.68-.;3M3M_A:SER.69-.;3M3M_A:ASN.70-.;3M3M_A:ALA.71-.;3M3M_A:ILE.72-.;3M3M_A:GLN.97-.;3M3M_A:GLU.100-.;3M3M_A:GLN.101-.;3M3M_A:GLU.105-.;3M3M_A:ALA.109-.;3M3M_A:VAL.110-.;3M3M_A:ARG.112-.;3M3M_A:PHE.113-.;3M3M_A:TYR.117-.;3M3M_A:TYR.167-.;3M3M_C:NA..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 7.46;7.66;6.8;9.19;10.1;9.25;8.67;10.21;11.35;9.95;12.26;12.51;11.93;12.03;19.54;13.58;20.44;34.29;36.59;36.51 7.460000038146973;7.659999847412109;6.800000190734863;9.190000534057617;10.100000381469727;9.25;8.670000076293945;10.210000038146973;11.350000381469727;9.949999809265137;12.260000228881836;12.510000228881836;11.929999351501465;12.029999732971191;19.540000915527344;13.579999923706055;20.440000534057617;34.290000915527344;36.59000015258789;36.5099983215332 8.969999313354492;9.095000267028809;8.97499942779541;8.829999923706055;8.569999694824219;9.12000036239624;9.325000286102295;9.789999961853027;10.369999885559082;10.21500015258789;10.660000801086426;11.630000114440918;10.660000801086426;10.670000553131104;10.25;13.3100004196167;13.3100004196167;14.00499963760376;15.289999961853027;14.029999732971191 False 20.0 20.0 0.0 0.182119607925415 0.3107831478118896 1.75 0.2 0.16 2.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 1.02 1882.0 1.0703069355600514 15.71957715037548 13.190000534057615 1.75 1.75 2.5 3M3M True 0.04 False True 3M3M_GSH_B 3m3m 2010-03-09 monomeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.75 3m3m__2__1.A_2.A__1.B_1.C 3m3m 2 ion 36 18 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.B;1.C A;A 2;3 3m3m__2__1.B 1 B GSH SMALLMOLECULE cofactor 11 16.46655;27.9767;17.179550000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 26 15 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrophobic_contacts;1.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_17_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_102_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_102_type:hydrophobic_contacts 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.C;1.E A;A 3;5 1.A_55_53;1.A_17_15;1.A_69_67;1.A_101_99;1.A_68_66;1.A_54_52;2.A_102_100 1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_17_15;1.A_36_34;1.A_41_39;1.A_42_40;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_67_65;1.A_68_66;1.A_69_67;1.A_70_68;1.A_100_98;1.A_101_99;1.A_105_103;1.A_167_165;2.A_98_96;2.A_99_97;2.A_102_100;2.A_103_101;2.A_137_135 15.0 3.21 12.0 2.15 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.85'] ['16.80'] ['2.59'] ['3.16'] ['140.78'] ['CA1,N1', 'OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['21', '10000', '3516', '34', '10000', '136'] ['1.47', '1.23', '1.52', '1.53', '1.23', '1.81'] ['0.02', '0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.02'] ['2.23', '8.00', '-2.20', '2.34', '4.99', '3.52'] ['1.52', '1.39', '1.47', '1.55', '1.33', '1.88'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '471', '1899', '34', '34', '302'] ['113.84', '115.83', '122.95', '111.28', '114.19', '122.34'] ['2.33', '1.73', '1.69', '1.43', '1.12', '1.44'] ['3.45', '0.09', '0.01', '2.42', '0.29', '0.24'] ['-3.24', '2.78', '-2.70', '-3.38', '-3.02', '-3.27'] ['106.29', '120.66', '118.39', '106.47', '110.80', '117.63'] ['HN11', 'HN11'] ['2.01', '1.56'] ['0.59', '0.53'] ['3', '4'] Pass GSH -1696689 217 3M3M__B__GSH 0.968 0.094 15.02 1.0 20.0 1.0 A 209.0 B 2.0 . True 0.057;0.063;0.055;0.096;0.059;0.089;0.075;0.064;0.046;0.088;0.082;0.063;0.074;0.059;0.054;0.094;0.084;0.056;0.147;0.071;0.064;0.073;0.054;0.099;0.065;0.064;0.07;0.071;0.108;0.095;0.11;0.099;0.11;0.139;0.096;0.128;0.082;0.09;0.081;0.06;0.05;0.063;0.07;0.08 -0.859;-0.518;-0.847;-0.329;-0.715;-0.01;-0.463;-0.488;-1.157;-0.66;-0.406;-0.809;-0.529;-1.021;-1.134;0.088;-0.361;-0.778;0.558;-0.541;-0.659;-0.498;-0.693;-0.488;-0.861;-0.6;-0.627;-0.452;-0.284;-0.023;0.162;0.216;0.342;0.424;-0.461;0.24;-0.667;0.014;-0.339;-0.928;-1.129;-0.696;-0.507;nan 0.979;0.973;0.98;0.959;0.987;0.974;0.986;0.984;0.993;0.984;0.977;0.978;0.969;0.969;0.967;0.947;0.978;0.969;0.93;0.969;0.979;0.984;0.991;0.967;0.989;0.99;0.986;0.989;0.978;0.989;0.988;0.983;0.984;0.98;0.985;0.977;0.976;0.981;0.989;0.979;0.984;0.966;0.975;0.997 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.01;9.15;10.64;10.12;9.15;9.39;13.05;13.44;13.37;12.95;15.29;17.76;9.59;9.36;10.5;10.61;9.55;8.75;9.96;10.66;9.71;14.61;16.47;18.64;10.2;11.45;11.97;13.51;13.77;16.39;22.9;24.4;28.37;25.45;28.5;10.57;10.18;10.23;9.41;10.37;12.75;8.99;8.96;9.33;8.86;9.08;8.33;6.6;7.07;7.71;10.25;14.14;6.27;8.02;7.54;7.84;8.67;9.1;15.57;6.91;7.55;6.28;6.99;6.08;6.94;6.42;7.61;6.27;7.21;7.58;10.24;6.59;6.29;5.76;6.61;6.38;6.84;4.85;5.8;7.07;5.97;7.65;8.0;8.66;8.34;6.12;9.09;8.55;9.01;9.93;11.88;14.3;9.92;12.64;11.43;11.56;13.06;12.52;12.24;13.81;16.13;16.52;17.68;11.55;13.22;12.82;14.94;14.03;17.05;17.94;17.35;13.31;14.68;16.1;16.28;14.12;14.05;15.45;16.13;19.95;17.93;18.22;18.21;15.85;14.2;16.48;16.45;14.9;17.1;18.93;13.5;13.98;14.61;17.44;16.2;15.29;16.0;15.45;15.14;18.23;17.19;17.86;20.36;27.38;41.61;45.4;45.92;11.22;10.02;11.19;11.1;9.99;9.16;11.47;10.27;13.43;7.88;10.56;9.35;9.03;7.66;7.9;8.69;12.21;9.96;9.13;10.91;9.56;10.61;10.39;9.27;9.32;9.8;8.98;7.86;10.16;10.68;11.63;10.99;9.61;10.51;9.0;10.66;13.89;16.27;21.86;25.92;9.57;7.36;8.53;9.11;7.09;9.26;8.46;9.6;7.17;8.95;9.36;8.27;9.19;8.4;9.2;8.6;6.41;8.91;9.7;7.55;10.69;9.53;9.71;8.49;6.18;6.88;8.83;9.72;10.66;11.02;11.52;11.31;10.56;13.19;10.08;13.27;6.67;5.77;5.29;5.67;7.3;7.93;8.79;7.94;8.79;7.1;6.75;6.26;7.43;8.47;6.45;6.5;6.87;8.67;7.76;7.06;9.76;13.92;10.43;6.99;7.44;8.37;7.57;8.83;5.89;8.26;8.05;8.42;6.36;6.61;9.27;9.55;6.34;7.69;6.59;6.4;7.92;7.35;9.68;11.94;12.9;6.3;6.78;5.67;6.41;6.06;7.68;11.84;8.57;10.36;5.48;6.43;8.04;8.97;7.6;11.29;8.97;15.19;7.42;8.25;6.78;8.2;9.2;7.41;6.84;12.04;9.79;13.54;9.91;10.73;10.77;12.32;10.77;10.71;10.96;10.58;11.88;12.97;12.66;12.52;8.67;10.01;10.8;12.88;9.24;11.27;12.55;11.36;11.75;11.58;12.61;9.93;12.54;13.59;13.29;13.13;15.76;20.77;14.25;22.24;16.19;18.72;14.6;14.91;17.87;20.07;14.22;16.02;18.14;18.51;17.18;12.58;15.71;17.12;7.71;8.16;9.69;8.73;7.47;8.72;7.17;8.23;8.6;10.22;12.1;15.09;15.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;12;7;5;9;7;13;10;9;8;9;9;9;5;9;8;10;12;9;9;5;10;9;8;8;15;10;7;9;6;9;10;10;10;10;6;8;12;12;13;13;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 12;4;8;11;6;4;8;6;12;9;8;7;8;8;8;4;8;7;9;11;8;8;4;9;8;7;7;14;9;6;8;5;8;9;9;9;9;5;7;11;11;12;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3M3M_A:TYR.7-.;3M3M_A:GLY.8-.;3M3M_A:ASP.9-.;3M3M_A:ARG.11-.;3M3M_A:SER.12-.;3M3M_A:GLY.13-.;3M3M_A:ASN.14-.;3M3M_A:CYS.15-.;3M3M_A:TYR.16-.;3M3M_A:LYS.17-.;3M3M_A:ILE.18-.;3M3M_A:VAL.34-.;3M3M_A:ASP.35-.;3M3M_A:ILE.36-.;3M3M_A:LEU.37-.;3M3M_A:GLY.39-.;3M3M_A:ASP.40-.;3M3M_A:THR.41-.;3M3M_A:GLN.42-.;3M3M_A:PHE.46-.;3M3M_A:ASN.50-.;3M3M_A:ASN.52-.;3M3M_A:GLY.53-.;3M3M_A:LYS.54-.;3M3M_A:ILE.55-.;3M3M_A:PRO.56-.;3M3M_A:VAL.57-.;3M3M_A:TRP.67-.;3M3M_A:GLU.68-.;3M3M_A:SER.69-.;3M3M_A:ASN.70-.;3M3M_A:ALA.71-.;3M3M_A:ILE.72-.;3M3M_A:GLN.97-.;3M3M_A:GLU.100-.;3M3M_A:GLN.101-.;3M3M_A:GLU.105-.;3M3M_A:ALA.109-.;3M3M_A:VAL.110-.;3M3M_A:ARG.112-.;3M3M_A:PHE.113-.;3M3M_A:TYR.117-.;3M3M_A:TYR.167-.;3M3M_C:NA..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 7.46;7.66;6.8;9.19;10.1;9.25;8.67;10.21;11.35;9.95;12.26;12.51;11.93;12.03;19.54;13.58;20.44;34.29;36.59;36.51 7.460000038146973;7.659999847412109;6.800000190734863;9.190000534057617;10.100000381469727;9.25;8.670000076293945;10.210000038146973;11.350000381469727;9.949999809265137;12.260000228881836;12.510000228881836;11.929999351501465;12.029999732971191;19.540000915527344;13.579999923706055;20.440000534057617;34.290000915527344;36.59000015258789;36.5099983215332 8.969999313354492;9.095000267028809;8.97499942779541;8.829999923706055;8.569999694824219;9.12000036239624;9.325000286102295;9.789999961853027;10.369999885559082;10.21500015258789;10.660000801086426;11.630000114440918;10.660000801086426;10.670000553131104;10.25;13.3100004196167;13.3100004196167;14.00499963760376;15.289999961853027;14.029999732971191 False 20.0 20.0 0.0 0.182119607925415 0.3107831478118896 1.75 0.2 0.16 2.4 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 1.02 1882.0 1.0703069355600514 15.71957715037548 13.190000534057615 1.75 1.75 2.5 3M3M True 0.04 False True 3M3M_GSH_B 3m3m 2010-03-09 monomeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.75 3m3m__2__1.A_2.A__2.B_2.C 3m3m 2 ion 36 17 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 2.B;2.C A;A 2;3 3m3m__2__2.B 2 B GSH SMALLMOLECULE cofactor 11 27.9767;16.46655;31.700450000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 15 2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_101_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.A_101_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_41_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_54_type:hydrophobic_contacts;2.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_54_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_54_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;2.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_102_type:hydrophobic_contacts 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 1.A;2.A A;A 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF00043,UniProt__Q4K8I0 2.C;2.E A;A 3;5 1.A_102_100;2.A_101_99;2.A_55_53;2.A_17_15;2.A_69_67;2.A_68_66;2.A_41_39;2.A_54_52 1.A_98_96;1.A_99_97;1.A_102_100;1.A_103_101;1.A_137_135;2.A_12_10;2.A_13_11;2.A_14_12;2.A_15_13;2.A_17_15;2.A_36_34;2.A_41_39;2.A_42_40;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_67_65;2.A_68_66;2.A_69_67;2.A_70_68;2.A_100_98;2.A_101_99;2.A_105_103;2.A_167_165 15.0 3.21 12.0 2.15 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.85'] ['16.80'] ['2.59'] ['3.16'] ['140.78'] ['CA1,N1', 'OE1,CD1', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'CB2,SG2'] ['21', '10000', '3516', '34', '10000', '136'] ['1.47', '1.23', '1.52', '1.53', '1.23', '1.81'] ['0.02', '0.02', '0.03', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.02'] ['2.23', '8.00', '-2.20', '2.34', '4.99', '3.52'] ['1.52', '1.39', '1.47', '1.55', '1.33', '1.88'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '471', '1899', '34', '34', '302'] ['113.84', '115.83', '122.95', '111.28', '114.19', '122.34'] ['2.33', '1.73', '1.69', '1.43', '1.12', '1.44'] ['3.45', '0.09', '0.01', '2.42', '0.29', '0.24'] ['-3.24', '2.78', '-2.70', '-3.38', '-3.02', '-3.27'] ['106.29', '120.66', '118.39', '106.47', '110.80', '117.63'] ['HN11', 'HN11'] ['2.01', '1.56'] ['0.59', '0.53'] ['3', '4'] Pass GSH -1697470 138 1DUG__C__GSH 0.964 0.081 15.65 1.0 20.0 1.0 A 1239.0 C 2.0 . True 0.119;0.081;0.116;0.092;0.1;0.122;0.086;0.094;0.142;0.083;0.098;0.084;0.087;0.077;0.087;0.083;0.071;0.091;0.065;0.075;0.116;0.073;0.112;0.106;0.094;0.08;0.092;0.094;0.095;0.088;0.072;0.107;0.115;0.09;0.12;0.146;0.071;0.128;0.146;0.178;0.261 0.369;-0.469;0.091;-0.18;-0.273;0.307;-0.288;-0.143;0.161;-0.918;-0.165;-0.49;-0.343;-0.624;-0.564;-0.418;-0.732;-0.284;-0.986;-0.611;0.145;-0.591;0.0;-0.139;-0.204;-0.522;-0.25;-0.536;-0.127;-0.629;-0.727;-0.484;0.23;-0.244;0.262;0.756;-0.764;0.365;0.989;0.718;1.691 0.976;0.973;0.968;0.957;0.968;0.978;0.956;0.96;0.891;0.948;0.909;0.957;0.96;0.977;0.959;0.969;0.969;0.938;0.982;0.982;0.952;0.979;0.971;0.942;0.949;0.958;0.917;0.972;0.948;0.957;0.979;0.969;0.989;0.97;0.977;0.929;0.981;0.978;0.887;0.907;0.814 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.9;11.5;11.13;12.58;10.97;10.42;13.21;15.05;12.02;12.53;12.96;16.11;13.47;13.75;13.66;13.92;10.96;12.04;12.83;14.27;14.42;13.4;16.26;15.85;17.56;16.46;12.95;11.33;13.63;11.84;10.38;11.57;10.77;15.26;11.69;12.05;9.75;10.68;10.91;10.49;9.98;12.33;9.62;14.61;17.36;11.94;8.63;10.46;12.1;9.53;10.8;11.95;14.44;16.34;16.79;18.08;15.58;21.15;19.97;20.18;22.54;18.52;17.81;19.28;17.83;17.11;17.01;17.77;16.76;16.45;13.55;20.27;21.58;23.22;21.76;25.78;31.03;36.72;40.26;42.3;42.19;41.27;21.0;19.66;20.16;18.42;19.8;19.09;18.05;19.34;19.29;21.26;21.87;22.35;21.39;22.77;25.0;24.52;27.04;26.17;26.88;28.21;16.22;15.71;15.66;16.73;15.5;16.92;14.01;16.36;15.08;16.13;15.21;15.68;15.31;13.04;13.58;15.25;18.53;16.12;14.22;12.53;13.09;11.73;10.59;13.39;10.28;12.86;12.77;13.36;10.42;13.17;12.32;12.27;14.68;13.1;9.93;9.34;10.6;11.29;8.91;9.98;10.37;12.57;12.2;13.56;11.97;13.34;14.98;13.33;14.15;14.38;13.82;13.97;15.33;12.78;12.68;11.58;11.97;11.38;14.96;14.53;11.78;9.14;10.2;10.22;10.11;9.87;11.76;8.73;9.66;10.58;8.73;8.26;11.58;9.94;8.96;9.24;11.46;9.66;10.68;12.46;15.74;20.06;21.29;12.08;9.21;10.34;11.95;9.19;9.32;8.31;9.71;8.05;10.42;11.3;8.49;12.32;8.29;11.88;11.4;11.17;8.8;14.0;12.78;11.69;11.97;13.0;13.15;13.44;15.72;21.4;23.43;23.64;23.95;23.9;25.62;29.32;13.44;14.5;14.38;14.28;14.1;18.46;16.62;21.34;22.75;22.6;20.29;20.15;20.43;21.17;21.69;22.07;22.1;23.94;12.85;13.12;12.24;12.13;14.84;17.84;20.41;22.19;18.3;13.57;13.33;14.6;13.78;16.48;18.95;17.94;18.22;19.96;23.57;25.76;23.3;30.67;11.76;12.08;12.88;10.9;11.29;8.51;15.29;13.43;12.66;11.8;13.46;11.96;13.97;15.53;16.52;14.49;12.85;13.08;12.76;11.89;10.43;9.77;9.84;10.67;11.66;10.81;10.03;10.95;11.88;12.15;11.85;11.85;11.31;10.94;13.31;14.19;13.26;13.06;15.22;16.28;15.74;13.12;13.9;14.37;14.12;14.85;14.59;16.22;12.39;13.39;14.84;14.31;14.3;14.99;16.75;14.64;16.68;17.0;19.79;18.32;18.13;22.8;28.07;32.12;29.94;30.64;32.15;31.65;36.27;24.24;27.13;28.48;28.11;30.3;35.27;39.42;45.28;47.32;48.37;49.24;25.96;29.03;25.65;25.13;33.89;43.45;50.89;53.32;54.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;10;5;10;9;10;5;6;8;9;9;9;13;12;10 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9;8;9;4;5;7;8;8;8;12;11;9 12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4;9;8;9;4;5;7;8;8;8;12;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1DUG_A:TYR.6-.;1DUG_A:TRP.7-.;1DUG_A:ILE.9-.;1DUG_A:GLY.11-.;1DUG_A:LEU.12-.;1DUG_A:VAL.13-.;1DUG_A:GLY.37-.;1DUG_A:TRP.40-.;1DUG_A:ARG.41-.;1DUG_A:LYS.44-.;1DUG_A:PHE.45-.;1DUG_A:PHE.51-.;1DUG_A:PRO.52-.;1DUG_A:ASN.53-.;1DUG_A:LEU.54-.;1DUG_A:PRO.55-.;1DUG_A:TYR.56-.;1DUG_A:THR.65-.;1DUG_A:GLN.66-.;1DUG_A:SER.67-.;1DUG_A:MET.68-.;1DUG_A:ALA.69-.;1DUG_A:ILE.70-.;1DUG_A:LEU.99-.;1DUG_A:TYR.103-.;1DUG_A:SER.106-.;1DUG_A:TYR.110-.;1DUG_A:GLN.203-.;1DUG_A:GLY.204-.;1DUG_A:GLN.206-.;1DUG_B:MET.93-.;1DUG_B:GLU.95-.;1DUG_B:GLY.96-.;1DUG_B:ALA.97-.;1DUG_B:VAL.98-.;1DUG_B:LEU.99-.;1DUG_B:ASP.100-.;1DUG_B:ILE.101-.;1DUG_B:TYR.103-.;1DUG_B:ARG.107-.;1DUG_B:GLU.127-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 10.74;11.12;10.3;11.93;11.2;10.37;13.79;16.07;18.78;13.53;16.43;15.77;15.68;17.55;26.91;15.61;12.67;21.52;22.77;20.27 10.739999771118164;11.120000839233398;10.300000190734863;11.929999351501465;11.199999809265137;10.369999885559082;13.789999961853027;16.06999969482422;18.780000686645508;13.529999732971191;16.43000030517578;15.769999504089355;15.680000305175781;17.549999237060547;26.90999984741211;15.610000610351562;12.670000076293945;21.520000457763672;22.770000457763672;20.270000457763672 13.390000343322754;12.860000610351562;12.680000305175781;12.390000343322754;12.570000171661377;13.65999984741211;13.09000015258789;13.684999942779541;15.680000305175781;13.399999618530273;15.050000190734863;15.475000381469727;15.809999942779541;13.75;14.420000076293945;15.680000305175781;16.34500026702881;17.81999969482422;19.1850004196167;17.549999237060547 False 20.0 20.0 0.0 0.3139116764068603 0.6528353691101074 1.8 0.226 0.185 23.95 3.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 76.21 10.9 4520.0 2.3063535550296344 26.95008854338553 20.394999504089355 1.8 1.7 ? 1DUG True 0.041 False True 1DUG_GSH_C 1dug 2000-01-17 dimeric X-RAY DIFFRACTION transferase, blood clotting 4.6 1.8 1dug__1__1.A_1.B__1.C 1dug 1 artifact 20 16 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.C A 2 1dug__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 14.189850000000002;53.376650000000005;30.383550000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 16 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_12_type:hydrophobic_contacts;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.F;1.E B;A 3;3 1.A_12_11;1.A_103_102;1.A_53_52;1.A_66_65;1.A_68_67;1.A_44_43;1.A_67_66;1.A_54_53;1.B_100_99 1.A_6_5;1.A_7_6;1.A_12_11;1.A_40_39;1.A_41_40;1.A_44_43;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_103_102;1.A_110_109;1.B_96_95;1.B_97_96;1.B_100_99;1.B_127_126 15.0 0.92 18.0 1.04 23.0 Pass GSH -1697471 139 1DUG__D__GSH 0.961 0.084 16.45 1.0 20.0 1.0 B 1587.0 D 2.0 . True 0.086;0.096;0.069;0.073;0.098;0.106;0.065;0.097;0.094;0.096;0.082;0.194;0.089;0.108;0.148;0.084;0.088;0.107;0.117;0.131;0.087;0.097;0.292;0.095;0.095;0.061;0.076;0.096;0.118;0.096;0.074;0.083;0.083;0.107;0.089;0.083;0.109;0.146;0.146;0.095;0.094;0.086;0.086 -0.45;-0.64;-0.591;-0.591;-0.227;-0.139;-0.86;-0.342;-0.204;-0.551;-0.933;0.744;-0.39;-0.014;1.034;-0.393;-0.548;0.088;0.107;0.507;-0.27;-0.068;2.483;-0.744;-0.234;-1.023;-0.549;-0.31;0.13;-0.174;-0.663;-0.44;-0.707;-0.038;-0.39;-0.387;-0.068;0.756;0.989;-0.253;-0.204;-0.66;-0.288 0.988;0.979;0.981;0.977;0.973;0.942;0.977;0.964;0.949;0.947;0.961;0.836;0.976;0.923;0.962;0.959;0.966;0.986;0.967;0.966;0.929;0.917;0.759;0.929;0.946;0.976;0.968;0.97;0.968;0.967;0.965;0.959;0.967;0.987;0.979;0.961;0.967;0.929;0.887;0.951;0.92;0.971;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;8;9;9;9;13;12;10;10;9;9;13;15;9;5;9;8;5;15;12;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;13;7;13;10;5 8;9;4;5;7;8;8;8;12;11;9;9;8;8;12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4 8;9;4;5;7;8;8;8;12;11;9;9;8;8;12;14;8;4;8;7;4;14;11;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;12;6;12;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1DUG_A:MET.93-.;1DUG_A:GLU.95-.;1DUG_A:GLY.96-.;1DUG_A:ALA.97-.;1DUG_A:VAL.98-.;1DUG_A:LEU.99-.;1DUG_A:ASP.100-.;1DUG_A:ILE.101-.;1DUG_A:TYR.103-.;1DUG_A:ARG.107-.;1DUG_A:LYS.124-.;1DUG_A:GLU.127-.;1DUG_A:MET.128-.;1DUG_A:MET.131-.;1DUG_B:TYR.6-.;1DUG_B:TRP.7-.;1DUG_B:ILE.9-.;1DUG_B:GLY.11-.;1DUG_B:LEU.12-.;1DUG_B:VAL.13-.;1DUG_B:GLY.37-.;1DUG_B:TRP.40-.;1DUG_B:ARG.41-.;1DUG_B:LYS.44-.;1DUG_B:PHE.45-.;1DUG_B:PHE.51-.;1DUG_B:PRO.52-.;1DUG_B:ASN.53-.;1DUG_B:LEU.54-.;1DUG_B:PRO.55-.;1DUG_B:TYR.56-.;1DUG_B:THR.65-.;1DUG_B:GLN.66-.;1DUG_B:SER.67-.;1DUG_B:MET.68-.;1DUG_B:ALA.69-.;1DUG_B:ILE.70-.;1DUG_B:LEU.99-.;1DUG_B:TYR.103-.;1DUG_B:SER.106-.;1DUG_B:TYR.110-.;1DUG_B:GLN.203-.;1DUG_B:GLY.204-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 9.92;9.84;11.16;8.61;12.21;13.85;14.98;16.45;19.68;15.35;16.94;14.77;15.65;18.36;29.18;15.89;19.4;21.14;23.7;21.93 9.920000076293945;9.84000015258789;11.160000801086426;8.610000610351562;12.210000038146973;13.850000381469727;14.979999542236328;16.44999885559082;19.68000030517578;15.350000381469727;16.940000534057617;14.769999504089355;15.65000057220459;18.35999870300293;29.18000030517578;15.890000343322754;19.399999618530273;21.14000129699707;23.700000762939453;21.93000030517578 12.4399995803833;12.539999961853027;12.769999504089355;12.539999961853027;12.804999828338623;13.059999942779541;13.25;14.90999984741211;16.90499973297119;15.820000171661377;17.46500015258789;18.35999870300293;18.6200008392334;16.954999923706055;17.355000495910645;18.630001068115234;18.8149995803833;20.255000114440918;21.899999618530273;21.460000038146973 False 20.0 20.0 0.0 0.3203210830688476 0.6528353691101074 1.8 0.226 0.185 23.95 3.02 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 76.21 10.9 4520.0 2.3063535550296344 26.95008854338553 20.394999504089355 1.8 1.7 ? 1DUG True 0.041 False True 1DUG_GSH_D 1dug 2000-01-17 dimeric X-RAY DIFFRACTION transferase, blood clotting 4.6 1.8 1dug__1__1.A_1.B__1.D 1dug 1 artifact 19 15 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.D B 2 1dug__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 34.70100000000001;56.85210000000001;22.0954 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_100_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_12_type:hydrophobic_contacts;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_103_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.A;1.B A;B 1;1 234;234 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2__8025173,SCOP2__8044378,SCOP2__8032000,SCOP2__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044378,SCOP2B__8037552,Pfam__PF14497,Pfam__PF02798,UniProt__P08515,UniProt__P02679 1.F;1.E B;A 3;3 1.B_44_43;1.B_53_52;1.B_66_65;1.B_103_102;1.B_12_11;1.B_54_53;1.B_68_67;1.B_67_66;1.A_100_99 1.A_96_95;1.A_97_96;1.A_100_99;1.A_127_126;1.B_6_5;1.B_7_6;1.B_12_11;1.B_40_39;1.B_44_43;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_103_102;1.B_110_109 15.0 1.02 18.0 0.96 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.41'] ['49.07'] ['0.37'] ['4.43'] ['-25.90'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.41', '2.13'] ['1.55', '1.55'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.03'] ['-2.10'] ['108.35'] ['HN3', 'HN3'] ['2.13', '1.63'] ['0.47', '0.46'] ['119', '134'] Pass GSH -1708672 16 1TDI__C__GSH 0.934 0.113 30.57 1.0 20.0 1.0 A 223.0 C 2.0 . True 0.089;0.192;0.103;0.096;0.077;0.077;0.116;0.134;0.156;0.09;0.109;0.164;0.109;0.094;0.072;0.093;0.138;0.094;0.079;0.09;0.105;0.073;0.103;0.083;0.084;0.108;0.15;0.142;0.19;0.403;0.13;0.085;0.075;0.093;0.074;0.109;0.133;0.104 -1.121;0.566;-0.622;-1.159;-1.252;-1.487;-0.834;-0.553;-0.363;-1.271;-0.824;-0.163;-0.912;-1.104;-1.188;-0.99;-0.488;-1.104;-1.32;-1.006;-1.04;-1.227;-1.052;-1.385;-1.301;-0.977;0.021;-0.4;0.533;2.912;-0.708;-1.288;-1.034;-0.903;-1.249;-1.109;-0.668;-0.858 0.957;0.934;0.958;0.957;0.972;0.974;0.946;0.936;0.924;0.965;0.938;0.88;0.951;0.967;0.98;0.97;0.954;0.965;0.976;0.968;0.962;0.974;0.969;0.974;0.961;0.976;0.928;0.922;0.914;0.539;0.96;0.968;0.958;0.978;0.968;0.941;0.925;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.27;22.72;24.9;30.43;22.1;19.16;13.15;16.94;12.01;14.69;16.83;19.18;29.37;33.15;28.51;26.57;35.31;45.11;51.71;52.73;56.83;59.71;57.64;24.58;13.45;21.06;18.62;17.71;18.14;17.48;22.25;17.28;21.96;23.45;33.43;30.51;27.3;30.02;17.67;15.2;9.64;16.06;10.61;14.19;17.05;18.38;12.28;8.69;12.07;14.26;16.74;5.8;4.21;16.28;28.41;28.1;31.61;31.93;29.56;31.0;25.8;36.47;32.42;32.43;33.62;34.5;23.87;24.9;12.75;22.03;36.13;43.96;45.36;47.15;40.87;46.62;51.16;55.38;58.75;65.29;57.02;23.21;21.78;21.37;22.53;19.12;20.16;18.61;17.09;21.19;21.42;26.47;23.91;17.33;21.86;21.33;21.1;20.52;22.51;20.25;26.52;31.21;30.09;33.86;28.59;36.12;46.23;39.44;38.66;28.78;24.31;23.3;22.98;21.2;24.43;32.13;34.66;27.72;18.15;20.67;20.58;15.89;23.36;22.12;19.96;20.7;20.14;18.6;19.48;16.33;22.78;19.43;18.07;17.51;21.11;25.8;20.71;9.93;22.37;19.56;23.86;17.89;19.22;19.82;15.15;26.88;21.9;26.08;17.07;17.64;14.95;15.63;15.08;23.46;14.06;14.11;14.14;16.8;13.17;13.02;15.36;21.78;24.66;23.84;18.19;18.47;16.41;23.09;18.24;19.01;16.73;15.78;19.6;18.84;16.54;18.08;20.54;13.98;33.67;25.46;26.18;38.22;19.28;18.26;18.84;15.74;12.75;13.93;14.37;17.53;20.52;18.77;22.33;16.28;13.23;19.35;10.72;10.12;12.58;8.62;7.66;6.46;3.52;20.05;20.83;22.41;20.01;19.77;22.66;33.65;27.51;26.97;26.94;23.59;25.23;24.1;21.58;25.68;21.91;31.6;46.7;44.37;42.01;40.84;39.41;40.36;44.77;49.9;51.95;44.57;38.6;39.17;41.34;53.87;59.09;65.41;67.13;57.33;57.12;56.24;59.01;57.5;61.97;61.3;74.75;80.2;80.8;79.62;80.62;82.86;85.6;87.38;89.83;87.46;89.33;15.63;15.1;14.95;15.71;15.29;18.7;24.49;37.16;38.47;50.33;31.98;16.81;17.84;16.78;17.71;14.39;16.16;17.68;23.12;16.73;17.13;14.34;17.38;17.69;16.56;20.04;22.81;23.88;12.54;17.14;21.84;24.29;27.79;17.85;23.81;25.26;19.56;29.66;32.65;31.16;27.72;34.55;32.85;37.15;45.16;43.18;32.62;30.81;29.23;26.71;34.25;34.83;32.64;31.95;30.75;23.5;30.59;25.81;28.16;27.55;28.93;25.5;26.42;26.49;30.74;32.1;24.92;27.33;24.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;10;9;6;9;12;12;12;10;5;6;9;10;12;13 12;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;11;9;4;5;8;9;11;12 12;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;11;9;4;5;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TDI_A:TYR.9-.;1TDI_A:PHE.10-.;1TDI_A:GLY.14-.;1TDI_A:ARG.15-.;1TDI_A:MET.16-.;1TDI_A:ILE.19-.;1TDI_A:ILE.35-.;1TDI_A:LEU.41-.;1TDI_A:ARG.45-.;1TDI_A:LEU.50-.;1TDI_A:PHE.52-.;1TDI_A:GLN.53-.;1TDI_A:GLN.54-.;1TDI_A:VAL.55-.;1TDI_A:PRO.56-.;1TDI_A:MET.57-.;1TDI_A:LEU.65-.;1TDI_A:VAL.66-.;1TDI_A:GLN.67-.;1TDI_A:THR.68-.;1TDI_A:ARG.69-.;1TDI_A:ALA.70-.;1TDI_A:ILE.71-.;1TDI_A:LEU.72-.;1TDI_A:GLU.104-.;1TDI_A:LEU.107-.;1TDI_A:ALA.216-.;1TDI_A:ILE.219-.;1TDI_A:PHE.220-.;1TDI_A:ARG.221-.;1TDI_B:ARG.69-.;1TDI_B:GLU.97-.;1TDI_B:GLY.98-.;1TDI_B:ALA.100-.;1TDI_B:ASP.101-.;1TDI_B:LYS.127-.;1TDI_B:ARG.131-.;1TDI_B:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 18.29;18.85;19.37;24.41;23.98;23.91;24.63;26.96;28.78;32.51;33.11;32.46;32.59;34.66;40.89;38.45;38.78;42.03;36.15;40.61 18.290000915527344;18.849998474121094;19.369998931884766;24.40999984741211;23.979999542236328;23.90999984741211;24.630001068115234;26.959999084472656;28.780000686645508;32.5099983215332;33.1099967956543;32.46000289916992;32.59000015258789;34.65999984741211;40.88999938964844;38.45000076293945;38.78000259399414;42.029998779296875;36.14999771118164;40.6099967956543 21.780000686645508;21.71500015258789;20.625;19.600000381469727;20.540000915527344;23.210000038146973;23.139999389648438;23.979999542236328;24.65999984741211;24.309999465942383;26.09000015258789;28.780000686645508;26.469999313354492;26.09000015258789;24.43000030517578;32.46000289916992;33.86000061035156;34.65999984741211;34.65999984741211;32.849998474121094 False 20.0 20.0 0.0 0.2158551216125488 0.4490585327148437 2.4 0.2520 0.228 10.53 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 0.46 3816.0 1.9965425056543948 28.564499526403736 24.44999885559082 2.4 2.4 2.94 1TDI True 0.0239999999999999 False True 1TDI_GSH_C 1tdi 2004-05-22 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.4 1tdi__1__1.A_1.B__1.C 1tdi 1 artifact 19 12 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.C A 2 1tdi__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.39795;11.1692;40.228449999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F A;B 3;3 1.B_131_127;1.A_45_41;1.A_68_64;1.A_15_11;1.A_69_65;1.A_67_63;1.A_55_51 1.A_9_5;1.A_10_6;1.A_15_11;1.A_41_37;1.A_45_41;1.A_52_48;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_66_62;1.A_67_63;1.A_68_64;1.A_69_65;1.A_220_216;1.B_97_93;1.B_101_97;1.B_127_123;1.B_131_127 16.0 2.02 18.0 3.05 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.89'] ['49.41'] ['0.24'] ['4.58'] ['-25.26'] ['CB1,CA1', 'O12,C1', 'OE1,CD1', 'CD1,N2', 'CA2,N2', 'CA2,C2', 'CB2,CA2'] ['31', '7199', '10000', '1901', '6970', '3516', '34'] ['1.53', '1.30', '1.23', '1.34', '1.45', '1.52', '1.53'] ['0.02', '0.03', '0.02', '0.02', '0.02', '0.03', '0.01'] ['0.02', '0.00', '0.00', '0.00', '0.00', '0.00', '0.01'] ['3.07', '2.61', '2.30', '3.27', '2.32', '2.80', '3.89'] ['1.59', '1.39', '1.27', '1.41', '1.50', '1.60', '1.57'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '639', '639', '7200', '29', '2669', '1899', '3342', '3515', '1637', '34'] ['110.17', '122.14', '113.38', '124.09', '113.84', '122.02', '122.95', '111.16', '120.45', '122.99', '114.19'] ['2.62', '3.53', '3.41', '2.27', '2.33', '1.83', '1.69', '2.72', '2.10', '2.15', '1.12'] ['3.32', '0.04', '0.03', '0.31', '2.34', '0.09', '0.02', '0.00', '0.00', '0.07', '5.55'] ['-3.44', '2.01', '2.40', '-6.56', '-2.76', '2.52', '-2.17', '-2.13', '-4.72', '5.90', '-7.69'] ['101.15', '129.22', '121.58', '109.20', '107.40', '126.63', '119.28', '105.35', '110.51', '135.67', '105.55'] Pass GSH -1708673 17 1TDI__D__GSH 0.967 0.093 28.5 1.0 20.0 1.0 B 224.0 D 2.0 . True 0.105;0.078;0.097;0.094;0.098;0.114;0.146;0.11;0.078;0.106;0.181;0.129;0.112;0.106;0.074;0.093;0.143;0.149;0.201;0.101;0.094;0.135;0.093;0.094;0.079;0.082;0.078;0.083;0.099;0.13;0.055;0.091;0.111;0.124;0.175;0.134;0.18;0.136;0.215 -1.04;-1.375;-0.71;-0.887;-0.911;-0.647;-0.651;-0.973;-1.315;-0.822;0.382;-0.721;-0.49;-1.027;-1.301;-1.219;-0.383;-0.308;0.233;-1.091;-1.075;-0.558;-1.129;-1.104;-1.078;-1.17;-1.372;-1.265;-0.86;-0.708;-1.519;-1.253;-0.928;-0.804;0.116;-0.238;0.236;-0.372;0.419 0.962;0.969;0.958;0.984;0.971;0.964;0.924;0.943;0.97;0.959;0.875;0.944;0.984;0.956;0.986;0.97;0.918;0.923;0.886;0.97;0.957;0.941;0.973;0.962;0.962;0.984;0.969;0.982;0.974;0.96;0.977;0.974;0.967;0.916;0.907;0.936;0.873;0.906;0.762 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.78;19.6;18.84;16.54;18.08;20.54;13.98;33.67;25.46;26.18;38.22;13.11;17.43;19.86;18.06;13.65;18.43;19.45;22.5;18.29;16.27;13.82;17.53;19.85;13.99;13.05;16.19;19.37;13.54;14.78;16.88;20.38;28.21;13.43;24.85;18.89;21.09;18.72;22.49;27.39;30.08;25.94;26.62;33.08;42.23;21.56;20.8;20.48;21.33;19.45;21.2;26.09;29.11;32.55;29.4;23.56;19.6;21.6;27.91;22.45;26.2;28.09;24.1;18.17;25.36;17.97;21.69;22.34;22.58;21.76;22.8;19.38;22.83;20.95;25.51;27.35;25.77;19.0;18.58;25.69;27.31;21.56;19.92;21.96;16.03;17.29;19.02;23.46;27.81;30.16;35.63;34.31;29.82;41.83;54.37;56.62;60.37;59.94;61.29;56.25;21.56;22.21;23.74;26.63;24.96;32.24;28.06;30.19;29.33;24.99;31.02;24.05;17.48;20.37;25.93;21.16;21.95;22.56;26.18;24.61;25.6;32.62;42.15;44.23;46.16;39.79;20.64;19.36;15.4;18.15;20.77;15.02;17.29;7.22;12.6;12.0;14.31;15.77;10.4;11.42;8.07;11.78;37.32;36.42;38.83;36.89;34.5;38.2;32.27;37.78;34.75;31.18;26.11;23.75;25.83;24.17;20.33;21.73;29.58;37.56;38.92;38.24;38.49;46.2;53.86;60.92;64.4;67.38;57.11;22.81;17.84;18.49;21.81;14.2;19.83;17.71;19.79;19.48;20.43;22.27;21.79;14.15;21.23;17.96;20.3;22.14;19.34;19.13;19.34;24.4;22.33;22.79;24.43;32.43;41.41;37.65;38.83;22.95;20.97;19.93;17.13;17.63;15.96;24.73;20.72;18.02;14.7;17.24;21.76;20.72;23.37;15.34;14.92;21.39;14.87;16.45;23.21;17.15;20.67;18.38;17.08;14.5;14.83;20.29;14.87;18.73;25.15;32.2;15.09;14.51;11.91;13.35;12.71;16.92;19.63;15.24;13.53;18.92;15.02;10.0;13.24;14.34;17.28;12.76;19.63;18.95;18.08;23.36;17.08;20.51;18.85;15.63;15.1;14.95;15.71;15.29;18.7;24.49;37.16;38.47;50.33;31.98;11.9;18.07;18.04;14.52;15.97;11.32;11.55;16.68;20.14;12.45;20.8;5.94;12.15;15.34;8.58;10.43;13.36;7.28;5.64;11.94;2.63;31.58;27.98;29.1;23.36;26.81;29.8;37.11;36.76;36.91;32.94;37.92;41.48;38.92;41.79;40.85;43.42;46.69;48.98;47.94;50.43;48.49;41.55;56.3;54.63;56.53;55.71;53.16;48.56;53.22;47.38;57.59;60.18;64.37;62.6;54.32;54.55;53.52;54.14;53.39;54.4;56.26;71.44;76.35;78.97;77.07;76.65;78.71;82.25;84.44;84.99;83.02;82.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;6;9;12;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;5;8;11;11 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;5;8;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1TDI_A:ARG.69-.;1TDI_A:GLU.97-.;1TDI_A:GLY.98-.;1TDI_A:ALA.100-.;1TDI_A:ASP.101-.;1TDI_A:MET.105-.;1TDI_A:LYS.127-.;1TDI_A:ARG.131-.;1TDI_A:TYR.132-.;1TDI_B:TYR.9-.;1TDI_B:PHE.10-.;1TDI_B:ARG.13-.;1TDI_B:GLY.14-.;1TDI_B:ARG.15-.;1TDI_B:MET.16-.;1TDI_B:ILE.19-.;1TDI_B:ILE.35-.;1TDI_B:LEU.41-.;1TDI_B:ARG.45-.;1TDI_B:LEU.50-.;1TDI_B:PHE.52-.;1TDI_B:GLN.53-.;1TDI_B:GLN.54-.;1TDI_B:VAL.55-.;1TDI_B:PRO.56-.;1TDI_B:MET.57-.;1TDI_B:VAL.66-.;1TDI_B:GLN.67-.;1TDI_B:THR.68-.;1TDI_B:ARG.69-.;1TDI_B:ALA.70-.;1TDI_B:ILE.71-.;1TDI_B:LEU.72-.;1TDI_B:GLU.104-.;1TDI_B:LEU.107-.;1TDI_B:ALA.216-.;1TDI_B:ILE.219-.;1TDI_B:PHE.220-.;1TDI_B:ARG.221-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 27.82;23.86;22.26;26.18;24.09;25.23;24.25;24.72;27.03;28.08;23.94;26.5;20.26;32.81;38.22;33.19;32.39;36.17;38.12;34.97 27.81999969482422;23.85999870300293;22.260000228881836;26.18000030517578;24.09000015258789;25.23000144958496;24.25;24.720001220703125;27.030000686645508;28.079999923706055;23.940000534057617;26.5;20.260000228881836;32.80999755859375;38.220001220703125;33.189998626708984;32.38999938964844;36.16999816894531;38.119998931884766;34.970001220703125 20.3799991607666;19.630001068115234;19.630001068115234;19.630001068115234;20.695000648498535;21.274999618530273;21.760000228881836;23.289999961853027;24.25;23.85999870300293;24.610000610351562;24.73000144958496;24.170000076293945;24.665000915527344;24.98000144958496;26.4399995803833;27.55500030517578;27.030000686645508;26.765000343322754;25.93000030517578 False 20.0 20.0 0.0 0.2170782089233398 0.4490585327148437 2.4 0.2520 0.228 10.53 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 0.46 3816.0 1.9965425056543948 28.564499526403736 24.44999885559082 2.4 2.4 2.94 1TDI True 0.0239999999999999 False True 1TDI_GSH_D 1tdi 2004-05-22 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 2.4 1tdi__1__1.A_1.B__1.D 1tdi 1 artifact 19 11 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.D B 2 1tdi__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 16.834650000000003;-8.37155;49.942800000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F A;B 3;3 1.B_68_64;1.B_67_63;1.B_55_51;1.B_45_41;1.B_69_65;1.B_54_50;1.A_131_127 1.A_97_93;1.A_101_97;1.A_127_123;1.A_131_127;1.B_9_5;1.B_10_6;1.B_15_11;1.B_41_37;1.B_45_41;1.B_52_48;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_66_62;1.B_67_63;1.B_68_64;1.B_69_65;1.B_220_216 16.0 1.96 18.0 3.15 23.0 ['CB1,CA1', 'O12,C1', 'OE1,CD1', 'CD1,N2', 'CA2,N2', 'CA2,C2', 'CB2,CA2'] ['31', '7199', '10000', '1901', '6970', '3516', '34'] ['1.53', '1.30', '1.23', '1.34', '1.45', '1.52', '1.53'] ['0.02', '0.03', '0.02', '0.02', '0.02', '0.03', '0.01'] ['0.02', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['3.01', '2.84', '2.47', '3.08', '2.29', '2.97', '2.60'] ['1.59', '1.39', '1.28', '1.40', '1.50', '1.60', '1.55'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '639', '7200', '29', '2669', '1899', '3515', '1637', '34'] ['110.17', '113.38', '124.09', '113.84', '122.02', '122.95', '120.45', '122.99', '114.19'] ['2.62', '3.41', '2.27', '2.33', '1.83', '1.69', '2.10', '2.15', '1.12'] ['3.43', '0.04', '0.59', '2.15', '0.08', '0.03', '0.13', '0.09', '6.39'] ['-3.48', '2.51', '-6.68', '-2.68', '2.51', '-2.42', '-4.57', '5.89', '-8.44'] ['101.04', '121.93', '108.92', '107.59', '126.60', '118.87', '110.83', '135.65', '104.70'] Pass GSH -1710360 0 4ISO__C__GSH 0.822 0.204 40.05 1.0 20.0 1.0 A 301.0 C 3.0 . True 0.09;0.082;0.078;0.085;0.102;0.118;0.104;0.123;0.121;0.059;0.098;0.155;0.054;0.09;0.069;0.064;0.078;0.108;0.105;0.14;0.106;0.175;0.107;0.095;0.079 -0.427;-1.008;-0.704;-0.668;-0.534;-0.207;-0.309;0.084;0.07;-1.079;-0.518;0.112;-1.124;-0.781;-0.833;-1.3;-0.754;-0.317;-0.696;0.114;-0.157;0.408;-0.432;-0.523;-0.951 0.974;0.976;0.965;0.955;0.966;0.948;0.948;0.938;0.939;0.976;0.968;0.896;0.98;0.97;0.97;0.979;0.968;0.974;0.935;0.912;0.959;0.892;0.977;0.967;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.61;23.17;22.81;22.95;22.97;22.63;22.31;22.9;23.26;25.12;27.14;25.14;29.83;18.94;18.91;18.52;18.3;19.08;18.83;18.99;16.13;16.69;17.34;18.08;16.31;16.61;16.41;18.47;17.51;17.5;19.1;17.09;22.01;19.36;17.61;18.12;17.96;17.57;18.12;18.91;18.33;17.28;18.65;19.62;21.23;20.88;18.91;17.24;19.81;15.65;21.62;22.26;22.78;22.72;22.58;24.26;22.82;22.64;22.3;22.91;23.52;23.28;23.4;28.96;28.68;28.87;29.3;28.77;28.94;27.86;25.94;27.96;27.67;26.09;27.85;28.21;28.82;28.84;28.06;28.5;29.14;24.64;24.22;24.56;24.27;24.09;23.47;23.49;23.62;24.45;23.14;22.82;24.79;30.28;36.28;40.99;41.68;40.27;41.18;22.41;22.17;21.2;21.44;22.1;22.55;22.42;19.66;19.45;19.63;19.26;19.38;16.85;16.78;16.71;19.54;19.87;19.14;18.93;19.95;24.44;18.65;18.94;19.65;18.42;19.79;20.39;21.43;20.65;17.24;17.21;17.15;16.96;17.95;19.65;17.53;18.68;19.04;17.93;19.38;20.28;19.6;19.48;20.49;22.2;21.84;19.69;18.95;24.6;25.25;21.47;29.29;31.74;31.38;32.3;33.04;36.56;39.09;41.87;30.15;28.71;27.84;28.37;25.44;25.04;22.92;21.36;25.98;30.4;38.0;43.19;45.64;45.12;46.63;20.79;19.69;18.82;18.31;20.5;21.8;18.42;25.81;17.36;17.44;16.92;18.15;16.57;16.72;19.47;17.35;18.82;20.22;19.21;16.85;17.08;18.11;18.27;17.3;16.71;17.47;17.89;17.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 4;9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 4;9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISO_A:GLY.10-.;4ISO_A:GLU.11-.;4ISO_A:PRO.13-.;4ISO_A:TRP.14-.;4ISO_A:LEU.31-.;4ISO_A:ILE.32-.;4ISO_A:SER.33-.;4ISO_A:PRO.34-.;4ISO_A:TYR.109-.;4ISO_A:SER.110-.;4ISO_A:VAL.113-.;4ISO_A:ARG.114-.;4ISO_A:PRO.115-.;4ISO_A:ILE.116-.;4ISO_A:CYS.117-.;4ISO_A:LEU.118-.;4ISO_A:SER.197-.;4ISO_A:VAL.198-.;4ISO_A:GLU.199-.;4ISO_A:ASP.201-.;4ISO_A:GLY.202-.;4ISO_A:ARG.203-.;4ISO_A:ILE.204-.;4ISO_A:PHE.205-.;4ISO_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 50.07;50.38;52.87;55.08;53.83;46.08;42.96;40.31;40.93;36.12;33.85;32.58;30.9;32.92;36.23;33.2;32.51;33.78;33.59;32.75 50.06999969482422;50.380001068115234;52.869998931884766;55.08000183105469;53.82999801635742;46.08000183105469;42.96000289916992;40.30999755859375;40.93000030517578;36.119998931884766;33.849998474121094;32.58000183105469;30.899999618530273;32.92000198364258;36.22999954223633;33.20000076293945;32.5099983215332;33.78000259399414;33.59000015258789;32.75 28.959999084472656;32.75000190734863;33.385000228881836;33.849998474121094;28.949999809265137;32.92000198364258;33.59000015258789;30.649999618530273;28.725000381469727;30.399999618530273;25.979999542236328;22.81999969482422;24.440000534057617;22.484999656677246;22.484999656677246;22.170000076293945;21.799999237060547;22.414999961853027;22.859999656677246;21.799999237060547 False 20.0 20.0 0.0 0.1663873195648193 1.0849061012268066 2.01 0.2187 0.177 6.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.18 1.33 2606.0 1.830890146786504 25.2141808447471 22.76000022888184 2.01 2.01 ? 4ISO True 0.0417 False True 4ISO_GSH_C 4iso 2013-01-16 dimeric X-RAY DIFFRACTION hydrolase/hydrolase inhibitor 8.5 2.01 4iso__1__1.A__1.C 4iso 1 artifact 13 8 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.C A 3 4iso__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.82415;1.50555;6.852199999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 13 8 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_117_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_203_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_203_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.K A 7 1.A_117_116;1.A_109_108;1.A_115_114;1.A_114_113;1.A_203_202;1.A_204_203 1.A_13_12;1.A_14_13;1.A_32_31;1.A_109_108;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 15.0 3.02 18.0 1.64 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['55', '677', '439', '439', '367', '2242', '2112'] ['99.08', '107.15', '77.50', '78.12', '48.22', '64.28', '64.70'] ['43.00', '40.32', '28.60', '28.26', '18.75', '28.11', '28.81'] ['3.47', '0.41', '0.14', '0.91', '10.30', '0.28', '0.03'] ['3.64', '4.43', '3.64', '3.19', '0.00', '4.06', '4.36'] ['-138.62', '41.41', '-17.94', '162.09', '100.01', '-107.09', '72.73'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.63', '8.89'] ['1.40', '1.41'] ['O12,C1,O11', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '471', '34', '34', '303', '9832'] ['124.09', '115.83', '111.28', '114.19', '112.74', '123.30'] ['2.27', '1.73', '1.43', '1.12', '3.47', '2.49'] ['0.00', '0.25', '2.77', '0.09', '0.09', '0.00'] ['-3.03', '2.14', '-3.62', '-2.84', '2.27', '-2.00'] ['117.21', '119.54', '106.12', '111.00', '120.63', '118.30'] ['SG2'] ['2.39'] ['0.59'] ['11'] Pass GSH -1710497 137 4ISD__F__GSH 0.952 0.187 43.23 1.0 20.0 1.0 A 301.0 F 2.0 . True 0.182;0.124;0.231;0.156;0.173;0.224;0.183;0.181;0.184;0.29;0.171;0.165;0.154;0.193;0.215;0.163;0.197;0.189;0.214;0.201;0.205;0.198;0.189;0.156;0.225;0.156;0.204;0.19;0.174;0.254;0.218;0.255;0.164;0.178;0.22;0.176;0.219;0.25;0.227;0.175;0.148;0.28;0.198 0.007;-0.486;0.726;-0.135;0.087;0.595;0.232;0.213;0.246;1.591;-0.099;-0.379;-0.163;-0.024;0.252;-0.038;0.405;-0.191;0.121;0.286;0.548;0.42;0.325;-0.608;0.826;-0.135;0.535;0.015;-0.262;1.259;0.43;0.632;-0.024;-0.005;0.315;0.13;0.698;0.904;0.283;0.13;-0.406;1.252;-0.257 0.98;0.993;0.96;0.966;0.975;0.949;0.976;0.977;0.985;0.982;0.873;0.787;0.952;0.964;0.852;0.955;0.976;0.967;0.963;0.986;0.98;0.973;0.975;0.982;0.985;0.981;0.97;0.978;0.984;0.979;0.985;0.972;0.982;0.956;0.987;0.982;0.978;0.988;0.985;0.969;0.957;0.969;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.37;48.04;49.84;50.55;37.92;33.81;38.16;48.65;52.16;59.5;52.21;63.6;65.89;68.46;74.28;63.09;62.56;57.58;62.73;58.21;57.18;62.26;56.26;51.27;51.52;47.34;55.58;60.7;47.0;52.98;49.67;48.85;50.47;49.19;45.63;46.36;38.48;47.53;37.02;44.2;47.11;41.9;43.51;44.71;39.89;39.06;37.99;40.29;41.56;37.23;41.74;36.41;39.77;43.91;47.71;32.98;68.87;62.32;66.47;69.42;54.89;49.64;56.35;70.08;72.07;75.8;80.13;74.46;77.97;75.55;83.26;77.94;73.88;79.13;77.45;59.19;67.17;70.25;68.16;51.23;73.53;68.12;61.89;53.63;57.41;52.85;45.36;47.6;59.01;55.23;63.06;59.21;58.23;63.18;57.37;53.97;59.05;61.43;71.81;51.22;49.91;42.68;45.85;48.25;37.03;34.72;46.2;44.97;48.57;50.08;41.72;43.53;37.35;48.48;44.2;48.14;55.09;43.22;50.96;50.69;56.32;57.16;55.33;56.21;40.65;43.38;49.53;49.67;39.78;42.31;42.12;41.59;41.02;33.3;44.82;48.88;43.58;42.13;40.2;44.69;39.23;52.43;42.16;46.58;45.35;42.96;40.68;35.62;33.78;45.14;42.08;46.43;49.2;44.69;42.09;41.78;39.82;36.9;36.51;44.13;32.0;38.38;28.78;30.75;42.73;35.39;31.9;41.47;43.41;41.12;44.89;44.8;44.03;39.38;38.92;43.6;44.32;26.88;34.19;40.13;43.22;42.13;41.18;37.1;34.64;38.01;38.61;30.05;29.83;33.79;36.57;34.54;34.24;33.77;30.97;31.11;31.83;31.86;35.75;44.25;31.17;34.71;38.4;43.39;28.75;34.16;38.24;36.8;38.13;28.52;31.85;35.87;35.71;43.04;37.77;40.03;30.63;41.09;31.45;26.48;38.29;36.84;31.1;25.1;25.28;40.91;38.27;30.79;40.11;33.44;36.76;42.97;42.32;34.83;38.96;39.18;33.77;31.31;31.89;42.85;45.56;47.15;40.34;36.68;34.42;34.9;36.77;27.53;27.41;42.55;47.97;52.62;23.12;27.05;29.02;26.73;19.97;29.84;26.31;26.82;31.74;32.41;38.18;39.57;36.41;42.43;40.47;37.66;44.57;43.77;46.71;30.35;33.6;34.79;36.43;27.48;27.23;25.37;25.9;31.67;30.71;34.71;33.79;24.9;26.31;25.3;30.82;40.18;40.37;41.57;36.12;36.48;41.88;40.65;31.59;31.07;36.45;39.43;39.64;40.87;40.77;47.14;49.46;49.97;55.47;53.21;46.4;46.25;60.83;67.23;69.88;68.42;44.83;44.86;38.45;42.39;44.61;51.74;54.24;48.34;52.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;5;8;7;6;12;6;7;6;8;9;9;7;10;10;7;8;12;12;8;8;8;7;10;7;7;6;9;10;6;9;12;7;9;10;6;15;9;12;7;9;9;10 7;4;7;6;5;11;5;6;5;7;8;5;6;9;9;6;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8;9;5;14;8;11;6;8;8;9 7;4;7;6;5;11;5;6;5;7;8;5;6;9;9;6;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8;9;5;14;8;11;6;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISD_A:VAL.12-.;4ISD_A:GLY.13-.;4ISD_A:VAL.17-.;4ISD_A:SER.18-.;4ISD_A:ALA.19-.;4ISD_A:PHE.20-.;4ISD_A:ALA.21-.;4ISD_A:SER.23-.;4ISD_A:ALA.24-.;4ISD_A:VAL.40-.;4ISD_A:ASP.41-.;4ISD_A:LEU.42-.;4ISD_A:SER.44-.;4ISD_A:GLN.46-.;4ISD_A:GLN.47-.;4ISD_A:SER.56-.;4ISD_A:THR.58-.;4ISD_A:ARG.59-.;4ISD_A:ARG.60-.;4ISD_A:VAL.61-.;4ISD_A:PRO.62-.;4ISD_A:THR.63-.;4ISD_A:SER.72-.;4ISD_A:GLU.73-.;4ISD_A:SER.74-.;4ISD_A:SER.75-.;4ISD_A:ALA.76-.;4ISD_A:ILE.77-.;4ISD_A:GLN.108-.;4ISD_A:ALA.109-.;4ISD_A:ILE.111-.;4ISD_A:ARG.112-.;4ISD_A:SER.113-.;4ISD_A:ASP.172-.;4ISD_D:GLN.106-.;4ISD_D:ALA.109-.;4ISD_D:TRP.110-.;4ISD_D:ILE.111-.;4ISD_D:ARG.112-.;4ISD_D:SER.113-.;4ISD_D:ASP.114-.;4ISD_D:LEU.142-.;4ISD_D:LYS.146-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 31.99;31.18;39.32;38.65;40.5;27.66;29.12;31.73;33.19;35.46;42.25;43.69;40.05;40.23;79.79;46.87;51.77;58.66;56.18;66.4 31.989999771118164;31.18000030517578;39.31999969482422;38.64999771118164;40.5;27.65999984741211;29.1200008392334;31.73000144958496;33.189998626708984;35.46000289916992;42.25;43.689998626708984;40.04999923706055;40.22999954223633;79.78999328613281;46.869998931884766;51.77000045776367;58.65999984741211;56.18000030517578;66.4000015258789 38.154998779296875;40.07999801635742;40.12999725341797;39.58000183105469;40.20000076293945;40.77000045776367;41.89000129699707;43.17000198364258;42.25;43.46999931335449;43.689998626708984;44.689998626708984;44.88999938964844;46.58000183105469;46.93499946594238;44.7549991607666;48.480003356933594;48.41000175476074;44.81999969482422;50.025001525878906 False 20.0 20.0 0.0 0.4956185817718506 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_F 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__1__1.A_1.D__1.F 4isd 1 artifact 20 14 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.F A 2 4isd__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -18.680749999999996;-20.27205;15.9281 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 14 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_61_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_20_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_47_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_146_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_146_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.K A 3 1.D_146_114;1.D_113_99;1.A_74_64;1.A_20_16;1.A_112_102;1.A_46_42;1.A_75_65;1.A_73_63;1.A_61_51;1.A_47_43 1.A_18_14;1.A_19_15;1.A_20_16;1.A_46_42;1.A_47_43;1.A_59_49;1.A_60_50;1.A_61_51;1.A_62_52;1.A_72_62;1.A_73_63;1.A_74_64;1.A_75_65;1.A_112_102;1.D_109_95;1.D_110_96;1.D_113_99;1.D_114_100;1.D_142_110;1.D_146_114 15.0 2.15 18.0 1.74 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['59.76', '57.04'] ['6.50', '5.89'] ['44.06', '44.79'] ['0.00', '0.00'] ['-124.57', '114.94'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['6.02', '-2.26', '5.10'] ['1.46', '1.50', '1.44'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '471', '1637', '34', '303'] ['113.84', '115.83', '122.99', '114.19', '112.74'] ['2.33', '1.73', '2.15', '1.12', '3.47'] ['1.00', '0.09', '0.06', '2.40', '0.12'] ['-2.19', '2.33', '-2.16', '-4.90', '2.03'] ['108.74', '119.87', '118.36', '108.69', '119.80'] Fail GSH -1710498 138 4ISD__I__GSH 0.95 0.206 48.11 1.0 20.0 1.0 D 301.0 I 2.0 . True 0.23;0.254;0.275;0.255;0.164;0.172;0.2;0.196;0.217;0.16;0.236;0.324;0.246;0.162;0.214;0.259;0.19;0.24;0.153;0.219;0.204;0.194;0.179;0.188;0.149;0.112;0.199;0.239;0.165;0.204;0.181;0.144;0.26;0.267;0.28;0.176;0.25;0.227;0.175;0.177;0.197 0.44;1.259;1.54;0.632;-0.024;-0.085;0.118;0.47;0.521;-0.079;0.999;2.036;1.143;-0.052;0.68;1.136;-0.024;0.222;-0.177;0.302;0.114;0.362;-0.315;-0.203;-0.477;-0.79;0.434;0.671;-0.01;-0.03;0.213;-0.302;1.346;1.156;1.068;0.13;0.904;0.283;0.13;0.067;0.248 0.965;0.979;0.983;0.972;0.982;0.947;0.958;0.965;0.963;0.966;0.984;0.975;0.983;0.973;0.991;0.985;0.943;0.726;0.832;0.912;0.849;0.969;0.94;0.952;0.974;0.983;0.978;0.964;0.989;0.972;0.961;0.928;0.969;0.981;0.986;0.982;0.988;0.985;0.969;0.926;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 35.31;37.44;40.52;40.98;39.71;43.93;49.72;46.68;46.95;34.16;38.24;36.8;38.13;28.52;35.43;40.03;33.21;29.98;45.35;49.68;45.37;49.15;46.43;53.79;42.19;57.45;53.45;54.52;31.45;26.48;38.29;36.84;31.1;25.1;25.28;40.91;38.27;30.79;40.11;33.44;36.76;42.97;42.32;34.83;38.96;40.09;47.49;54.78;58.72;47.66;56.96;59.63;61.25;69.27;68.11;62.75;66.19;73.55;74.63;75.72;80.58;64.66;69.62;73.43;69.95;61.28;57.73;64.43;71.33;57.95;58.44;62.89;63.98;62.36;55.91;49.14;66.21;73.74;49.36;50.41;52.97;58.58;43.96;49.7;50.44;50.21;51.18;41.92;44.03;43.17;44.44;37.29;39.69;37.44;51.29;52.98;54.73;53.83;55.22;46.85;45.44;51.82;58.8;38.29;38.93;48.59;40.09;43.37;48.47;35.95;67.23;67.71;72.69;69.76;70.14;70.62;56.97;72.89;68.93;82.36;88.25;65.81;65.94;62.77;67.56;90.74;98.63;94.82;84.48;72.23;92.5;89.88;90.07;84.8;91.54;97.65;85.49;79.4;78.54;74.47;73.17;69.86;72.42;74.39;71.99;82.2;76.05;75.82;67.21;66.8;62.61;65.71;69.02;63.92;61.69;59.47;62.78;66.42;49.71;49.79;37.15;63.39;62.77;59.07;54.99;63.46;60.5;62.55;65.16;62.72;62.14;59.6;58.24;53.73;54.47;56.77;49.7;54.1;55.62;57.95;57.0;51.45;58.37;50.09;45.52;41.58;44.07;55.06;52.37;45.91;42.62;45.64;46.46;41.33;42.96;35.94;36.21;52.99;57.47;56.02;50.28;62.24;68.59;55.53;51.67;49.78;55.4;60.27;48.12;48.48;51.28;42.69;51.14;46.64;46.43;48.65;44.9;49.75;42.03;44.9;52.98;52.77;44.88;51.11;55.04;54.99;55.44;47.93;47.43;40.55;39.46;46.91;43.33;35.5;25.54;38.64;39.24;26.88;43.14;48.67;45.81;43.57;42.09;39.83;44.23;42.88;43.46;50.07;43.01;43.61;41.15;46.78;32.15;32.05;32.94;39.6;30.46;41.85;43.19;48.59;41.55;23.12;27.05;29.02;26.73;19.97;30.35;33.6;34.79;36.43;27.48;27.23;25.37;25.9;31.67;30.71;34.71;33.79;24.9;26.31;25.3;30.82;40.18;40.37;41.57;36.12;36.48;41.88;40.65;31.59;31.07;53.53;61.53;61.62;63.7;72.66;54.5;117.17;57.29;40.62;39.91;36.08;38.97;38.58;47.56;56.21;47.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;15;12;7;9;9;5;8;7;6;12;6;7;6;8;9;10;7;10;10;8;12;12;8;8;8;9;7;10;7;7;6;9;10;6;9;12;7;9;9 9;5;14;11;6;8;8;4;7;6;5;11;5;6;5;7;8;5;6;9;9;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8;8 9;5;14;11;6;8;8;4;7;6;5;11;5;6;5;7;8;5;6;9;9;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4ISD_A:GLN.106-.;4ISD_A:ALA.109-.;4ISD_A:TRP.110-.;4ISD_A:ARG.112-.;4ISD_A:SER.113-.;4ISD_A:ASP.114-.;4ISD_A:LEU.142-.;4ISD_D:GLY.13-.;4ISD_D:VAL.17-.;4ISD_D:SER.18-.;4ISD_D:ALA.19-.;4ISD_D:PHE.20-.;4ISD_D:ALA.21-.;4ISD_D:SER.23-.;4ISD_D:ALA.24-.;4ISD_D:VAL.40-.;4ISD_D:LEU.42-.;4ISD_D:LYS.43-.;4ISD_D:SER.44-.;4ISD_D:GLN.46-.;4ISD_D:GLN.47-.;4ISD_D:THR.58-.;4ISD_D:ARG.59-.;4ISD_D:ARG.60-.;4ISD_D:VAL.61-.;4ISD_D:PRO.62-.;4ISD_D:THR.63-.;4ISD_D:LEU.71-.;4ISD_D:SER.72-.;4ISD_D:GLU.73-.;4ISD_D:SER.74-.;4ISD_D:SER.75-.;4ISD_D:ALA.76-.;4ISD_D:ILE.77-.;4ISD_D:GLN.108-.;4ISD_D:ALA.109-.;4ISD_D:ILE.111-.;4ISD_D:ARG.112-.;4ISD_D:SER.113-.;4ISD_D:MET.116-.;4ISD_D:ASP.172-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 31.82;35.82;40.21;35.71;45.53;38.83;37.97;45.36;42.34;52.46;53.71;49.52;46.5;53.82;63.99;50.6;59.31;59.81;58.73;60.23 31.81999969482422;35.81999969482422;40.209999084472656;35.709999084472656;45.529998779296875;38.82999801635742;37.970001220703125;45.36000061035156;42.34000015258789;52.46000289916992;53.709999084472656;49.52000045776367;46.5;53.81999969482422;63.9900016784668;50.599998474121094;59.30999755859375;59.80999755859375;58.72999954223633;60.22999954223633 41.58000183105469;44.06999969482422;43.6099967956543;43.24999809265137;45.44000053405762;45.44499969482422;46.84000015258789;49.704999923706055;49.44000053405762;50.209999084472656;51.290000915527344;55.060001373291016;56.77000045776367;52.415000915527344;54.099998474121094;56.8650016784668;59.71999740600586;59.189998626708984;63.08500099182129;57.0 False 20.0 20.0 0.0 0.4669990539550781 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_I 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__1__1.A_1.D__1.I 4isd 1 artifact 20 10 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.I D 2 4isd__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -36.364850000000004;-27.621699999999997;19.258200000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 10 1.A_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_47_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_20_type:hydrophobic_contacts;1.D_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.A;1.D A;D 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.N;1.K D;A 3;3 1.D_47_41;1.D_73_59;1.D_46_40;1.D_20_14;1.D_61_47;1.D_74_60;1.D_112_98;1.A_113_103 1.A_109_99;1.A_113_103;1.A_114_104;1.A_142_114;1.D_17_11;1.D_18_12;1.D_20_14;1.D_21_15;1.D_42_36;1.D_46_40;1.D_47_41;1.D_59_45;1.D_60_46;1.D_61_47;1.D_62_48;1.D_72_58;1.D_73_59;1.D_74_60;1.D_75_61;1.D_112_98 15.0 2.13 18.0 1.64 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['103.71'] ['17.35'] ['0.74'] ['2.56'] ['-170.90'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.81', '-2.02', '5.40'] ['1.46', '1.50', '1.45'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '372', '366', '34', '655'] ['113.84', '113.04', '116.54', '114.19', '121.37'] ['2.33', '2.23', '2.02', '1.12', '2.48'] ['2.76', '0.41', '0.17', '0.48', '0.11'] ['-2.94', '-3.99', '2.00', '-2.34', '-2.08'] ['106.98', '104.12', '120.58', '111.57', '116.22'] ['HB12', 'O11'] ['2.45', '2.32'] ['0.52', '0.42'] ['17', '59'] Fail GSH -1710499 139 4ISD__G__GSH 0.902 0.177 59.91 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.225;0.242;0.162;0.208;0.148;0.334;0.227;0.167;0.238;0.161;0.303;0.116;0.164;0.139;0.199;0.235;0.161;0.18;0.215;0.231;0.171;0.231;0.146;0.199;0.245;0.226;0.269;0.179;0.348;0.218;0.175;0.223;0.351;0.211;0.333;0.238;0.191;0.117;0.137;0.088;0.273 0.638;1.081;-0.286;0.589;-0.275;2.18;0.868;0.018;1.027;-0.301;1.579;-0.692;-0.388;-0.701;0.434;0.383;-0.54;-0.022;0.692;0.901;0.074;0.295;-0.274;0.464;1.129;0.548;0.93;0.174;2.356;0.171;0.13;0.595;1.959;0.637;2.412;0.726;-0.166;-0.678;-0.553;-1.471;0.599 0.966;0.948;0.928;0.938;0.961;0.926;0.987;0.947;0.977;0.977;0.883;0.76;0.949;0.868;0.963;0.908;0.943;0.971;0.972;0.971;0.945;0.954;0.971;0.971;0.978;0.977;0.955;0.975;0.977;0.975;0.983;0.975;0.959;0.952;0.97;0.971;0.967;0.974;0.948;0.936;0.884 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 83.22;79.83;83.96;88.08;80.56;76.67;85.25;82.05;85.83;89.12;95.38;82.41;76.77;77.19;80.4;73.79;78.63;76.9;74.96;76.58;82.38;85.13;71.75;65.52;66.16;67.64;60.74;68.47;66.35;63.77;63.47;65.59;63.96;60.07;62.54;56.58;53.77;49.89;64.99;66.02;65.3;70.29;70.49;61.61;54.64;58.68;64.21;49.06;52.94;59.94;65.05;68.02;70.23;69.89;91.41;91.31;97.84;99.62;83.85;83.47;77.31;101.79;104.26;103.21;104.37;105.36;111.77;109.38;118.21;97.73;98.83;100.21;96.37;101.82;105.25;88.61;85.42;84.81;84.82;76.69;74.83;78.56;82.9;75.17;83.76;85.13;81.34;76.96;89.29;90.77;92.93;99.62;90.33;82.81;81.45;78.37;71.75;82.5;85.35;75.52;80.18;84.37;77.64;76.29;86.69;87.4;93.99;102.41;111.33;115.95;111.94;69.26;63.47;65.11;61.48;58.3;64.01;67.77;72.41;72.75;66.27;74.89;64.83;63.15;62.87;66.19;66.43;64.1;53.53;60.61;65.74;74.12;76.85;66.47;62.91;59.87;77.97;77.58;79.67;80.36;75.62;76.12;71.33;64.3;64.84;63.8;66.67;67.75;70.22;64.32;61.48;61.09;61.65;61.18;59.84;62.96;66.46;66.7;62.61;64.21;61.74;59.79;60.23;58.69;59.53;52.7;54.04;60.65;52.66;59.89;52.49;53.44;54.11;60.85;55.97;55.94;60.91;61.02;57.47;57.18;57.97;57.64;59.41;50.71;50.64;58.24;62.21;49.92;55.62;58.9;60.82;56.88;56.87;52.38;47.38;46.23;46.55;53.38;55.49;55.47;58.23;35.23;33.1;31.83;31.35;57.47;51.64;49.44;50.41;49.64;46.05;49.52;53.83;49.05;47.37;45.48;46.84;47.12;47.1;49.19;49.62;56.76;49.43;46.49;43.66;41.86;51.47;56.44;62.48;54.34;52.63;59.41;64.69;70.05;66.61;70.91;74.47;74.5;80.92;50.2;52.32;57.85;57.91;46.8;61.05;63.27;62.28;55.02;64.59;66.47;68.18;74.16;71.22;75.23;77.13;81.41;78.73;83.04;64.24;62.85;59.81;62.38;57.28;61.2;52.58;60.4;51.92;50.13;53.73;57.66;48.92;42.66;40.12;57.6;46.8;43.06;41.16;56.51;57.65;58.75;60.36;51.57;50.33;61.36;67.9;74.73;80.04;70.67;72.62;76.0;68.25;104.64;103.75;102.81;101.56;99.55;96.36;90.94;92.14;90.84;82.83;78.87;75.54;73.04;69.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;5;8;7;6;12;6;7;6;8;9;7;10;10;8;12;12;8;8;8;7;10;7;7;6;9;10;6;9;12;7;9;10;6;15;9;12;7;9;9;10 7;4;5;6;5;11;5;6;5;7;8;6;9;9;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8;9;5;14;8;11;6;8;5;9 7;4;5;6;5;11;5;6;5;7;8;6;9;9;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8;9;5;14;8;11;6;8;5;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISD_B:VAL.12-.;4ISD_B:GLY.13-.;4ISD_B:VAL.17-.;4ISD_B:SER.18-.;4ISD_B:ALA.19-.;4ISD_B:PHE.20-.;4ISD_B:ALA.21-.;4ISD_B:SER.23-.;4ISD_B:ALA.24-.;4ISD_B:VAL.40-.;4ISD_B:LEU.42-.;4ISD_B:SER.44-.;4ISD_B:GLN.46-.;4ISD_B:GLN.47-.;4ISD_B:THR.58-.;4ISD_B:ARG.59-.;4ISD_B:ARG.60-.;4ISD_B:VAL.61-.;4ISD_B:PRO.62-.;4ISD_B:THR.63-.;4ISD_B:SER.72-.;4ISD_B:GLU.73-.;4ISD_B:SER.74-.;4ISD_B:SER.75-.;4ISD_B:ALA.76-.;4ISD_B:ILE.77-.;4ISD_B:GLN.108-.;4ISD_B:ALA.109-.;4ISD_B:ILE.111-.;4ISD_B:ARG.112-.;4ISD_B:SER.113-.;4ISD_B:ASP.172-.;4ISD_C:GLN.106-.;4ISD_C:ALA.109-.;4ISD_C:TRP.110-.;4ISD_C:ILE.111-.;4ISD_C:ARG.112-.;4ISD_C:SER.113-.;4ISD_C:ASP.114-.;4ISD_C:LEU.142-.;4ISD_C:LYS.146-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 45.85;44.71;45.15;39.98;44.31;49.64;53.62;54.91;52.5;57.85;62.28;60.5;57.19;68.43;105.48;59.21;63.77;75.24;78.85;78.69 45.849998474121094;44.709999084472656;45.14999771118164;39.980003356933594;44.30999755859375;49.63999938964844;53.619998931884766;54.90999984741211;52.5;57.849998474121094;62.28000259399414;60.5;57.189998626708984;68.43000030517578;105.4800033569336;59.209999084472656;63.77000045776367;75.23999786376953;78.85000610351562;78.68999481201172 59.68499946594238;61.480003356933594;60.55499839782715;59.8799991607666;61.69499969482422;61.56500053405762;63.6200008392334;63.96000289916992;63.77000045776367;64.57500076293945;65.58999633789062;66.22999572753906;69.34000396728516;65.73999786376953;65.55499649047852;69.25999450683594;73.04000091552734;73.04000091552734;71.2199935913086;76.0 False 20.0 20.0 0.0 0.4640767574310303 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_G 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__2__1.B_1.C__1.G 4isd 2 artifact 23 11 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.G B 2 4isd__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -42.251799999999996;-78.2172;30.0485 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 11 1.B_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_18_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrophobic_contacts;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.C_146_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.C_146_114;1.C_113_102;1.B_74_62;1.B_20_14;1.B_18_12;1.B_59_47;1.B_112_100;1.B_46_40;1.B_61_49 1.B_17_11;1.B_18_12;1.B_19_13;1.B_20_14;1.B_21_15;1.B_42_36;1.B_46_40;1.B_47_41;1.B_58_46;1.B_59_47;1.B_60_48;1.B_61_49;1.B_62_50;1.B_72_60;1.B_73_61;1.B_74_62;1.B_75_63;1.B_112_100;1.C_109_98;1.C_110_99;1.C_113_102;1.C_114_103;1.C_146_114 15.0 2.23 18.0 1.38 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['69.45', '53.65', '47.75'] ['7.90', '9.76', '20.38'] ['35.35', '37.22', '0.23'] ['0.00', '0.00', '4.51'] ['-134.78', '107.37', '137.43'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['6.60', '-2.19', '5.29'] ['1.48', '1.50', '1.45'] ['O12,C1,CA1', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '241', '303'] ['113.38', '113.06', '112.74'] ['3.41', '3.08', '3.47'] ['0.14', '1.51', '0.31'] ['2.19', '-2.33', '2.16'] ['120.83', '105.89', '120.24'] Fail GSH -1710500 140 4ISD__H__GSH 0.884 0.208 60.8 1.0 20.0 1.0 C 301.0 H 2.0 . True 0.218;0.179;0.203;0.348;0.218;0.175;0.108;0.259;0.366;0.234;0.22;0.158;0.218;0.216;0.278;0.134;0.165;0.223;0.384;0.176;0.116;0.198;0.21;0.21;0.18;0.304;0.214;0.221;0.237;0.222;0.191;0.195;0.179;0.135;0.199;0.264;0.208;0.211;0.238;0.191;0.117;0.187 0.29;0.174;0.457;2.356;0.171;0.13;-0.94;0.955;1.659;0.77;0.789;-0.345;0.728;0.709;1.373;-0.478;-0.01;0.81;2.969;-0.223;-0.692;0.039;0.189;0.617;0.157;1.243;0.121;0.579;1.009;0.77;0.352;-0.138;0.185;-0.428;0.463;1.111;0.164;0.637;0.726;-0.166;-0.678;0.115 0.979;0.975;0.978;0.977;0.975;0.983;0.952;0.96;0.953;0.97;0.96;0.968;0.926;0.983;0.96;0.969;0.978;0.979;0.969;0.681;0.887;0.965;0.808;0.958;0.956;0.96;0.933;0.967;0.968;0.965;0.969;0.953;0.964;0.97;0.981;0.968;0.976;0.952;0.971;0.967;0.974;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.58;41.69;44.12;36.07;38.93;39.91;50.95;57.31;46.95;56.87;52.38;47.38;46.23;46.55;47.65;49.62;51.91;48.82;44.26;45.41;47.27;49.76;48.32;47.53;47.62;47.44;50.57;51.72;53.38;55.49;55.47;58.23;35.23;33.1;31.83;31.35;57.47;51.64;49.44;50.41;49.64;46.05;49.52;53.83;49.05;47.37;45.48;46.84;47.12;47.1;49.19;49.62;56.76;46.49;51.18;52.57;53.29;59.44;67.89;76.89;65.44;65.33;64.15;59.29;62.15;73.17;75.44;76.37;81.52;59.27;58.33;51.28;46.46;54.61;58.93;55.0;50.15;51.66;72.27;69.28;74.81;75.98;69.55;65.55;72.54;77.25;78.53;86.03;89.85;100.21;102.07;90.22;90.57;109.42;104.05;114.51;81.25;80.92;77.97;75.38;72.96;65.71;73.77;68.27;69.78;70.86;63.0;63.85;62.09;63.38;63.61;61.22;63.25;63.59;60.09;56.74;56.21;54.05;65.06;63.79;64.5;59.94;67.06;57.19;52.94;54.81;59.17;50.89;49.6;55.31;54.83;58.72;58.25;55.64;88.21;85.17;84.83;81.17;81.24;82.73;66.35;117.23;120.88;125.71;127.14;116.57;118.79;111.86;106.41;104.99;115.61;91.17;85.68;80.28;79.31;69.29;67.29;72.89;79.28;83.02;75.61;86.52;89.51;97.11;84.75;88.8;91.88;89.97;99.07;78.72;78.72;68.18;73.13;83.09;60.7;52.38;67.31;67.57;71.5;70.63;61.19;63.55;53.35;73.98;73.54;73.75;83.23;79.02;82.1;81.19;85.14;93.03;99.36;72.58;62.68;61.75;65.81;66.1;58.04;64.91;62.85;62.59;57.75;50.33;53.86;66.43;61.44;60.84;60.75;58.15;57.37;59.51;46.0;53.3;59.78;56.28;45.59;42.27;44.02;63.4;62.95;60.87;61.51;61.35;63.76;52.82;49.36;48.12;51.58;56.55;53.52;59.31;50.9;48.98;45.94;45.67;49.68;49.73;57.02;60.02;57.25;47.81;45.87;44.01;48.69;50.39;57.5;39.42;43.65;49.38;52.36;55.39;58.33;47.26;48.96;51.77;53.09;50.39;51.63;49.83;53.6;54.85;48.91;47.19;45.8;50.44;57.93;54.26;54.18;58.53;52.37;56.92;57.05;51.68;63.19;50.2;52.32;57.85;57.91;46.8;64.24;62.85;59.81;62.38;57.28;61.2;52.58;60.4;51.92;50.13;53.73;57.66;48.92;42.66;40.12;57.6;46.8;43.06;41.16;56.51;57.65;58.75;60.36;51.57;50.33;65.11;66.34;67.11;67.34;66.77;71.95;73.99;70.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;6;15;9;12;7;9;9;10;8;5;8;7;6;12;6;7;6;8;9;7;10;10;7;8;12;12;8;8;8;7;10;7;7;6;9;10;6;9;12;7;9 9;5;14;8;11;6;8;8;9;7;4;7;6;5;11;5;6;5;7;5;6;9;9;6;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8 9;5;14;8;11;6;8;8;9;7;4;7;6;5;11;5;6;5;7;5;6;9;9;6;7;11;11;7;7;7;6;9;6;6;5;8;9;5;8;11;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISD_B:GLN.106-.;4ISD_B:ALA.109-.;4ISD_B:TRP.110-.;4ISD_B:ILE.111-.;4ISD_B:ARG.112-.;4ISD_B:SER.113-.;4ISD_B:ASP.114-.;4ISD_B:LEU.142-.;4ISD_B:LYS.146-.;4ISD_C:VAL.12-.;4ISD_C:GLY.13-.;4ISD_C:VAL.17-.;4ISD_C:SER.18-.;4ISD_C:ALA.19-.;4ISD_C:PHE.20-.;4ISD_C:ALA.21-.;4ISD_C:SER.23-.;4ISD_C:ALA.24-.;4ISD_C:VAL.40-.;4ISD_C:LEU.42-.;4ISD_C:SER.44-.;4ISD_C:GLN.46-.;4ISD_C:GLN.47-.;4ISD_C:SER.56-.;4ISD_C:THR.58-.;4ISD_C:ARG.59-.;4ISD_C:ARG.60-.;4ISD_C:VAL.61-.;4ISD_C:PRO.62-.;4ISD_C:THR.63-.;4ISD_C:SER.72-.;4ISD_C:GLU.73-.;4ISD_C:SER.74-.;4ISD_C:SER.75-.;4ISD_C:ALA.76-.;4ISD_C:ILE.77-.;4ISD_C:GLN.108-.;4ISD_C:ALA.109-.;4ISD_C:ILE.111-.;4ISD_C:ARG.112-.;4ISD_C:SER.113-.;4ISD_C:ASP.172-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 55.67;53.98;60.02;63.62;60.45;49.54;46.06;49.16;46.36;58.19;63.58;62.24;58.38;65.01;87.64;64.18;64.75;67.67;69.23;70.32 55.66999816894531;53.980003356933594;60.02000045776367;63.619998931884766;60.45000076293945;49.540000915527344;46.060001373291016;49.15999984741211;46.36000061035156;58.189998626708984;63.58000183105469;62.2400016784668;58.380001068115234;65.01000213623047;87.63999938964844;64.18000030517578;64.75;67.66999816894531;69.22999572753906;70.31999969482422 51.90999984741211;53.52000045776367;53.86000061035156;54.744998931884766;55.38999938964844;56.75000190734863;58.14999771118164;60.27000045776367;60.09000015258789;62.09000015258789;63.04999923706055;62.849998474121094;63.39999961853027;63.58000183105469;63.69000053405762;64.75;65.81000518798828;66.8599967956543;71.5;63.880001068115234 False 20.0 20.0 0.0 0.4772741794586181 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_H 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__2__1.B_1.C__1.H 4isd 2 artifact 20 12 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.H C 2 4isd__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -54.63704999999999;-64.33555;35.619 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.B_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_146_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_61_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_60_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_20_type:hydrophobic_contacts;1.C_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.B;1.C B;C 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.M C 3 1.C_73_62;1.C_46_41;1.C_20_15;1.C_61_50;1.C_74_63;1.C_112_101;1.C_60_49;1.B_113_101;1.B_146_118 1.B_109_97;1.B_113_101;1.B_114_102;1.B_142_114;1.B_146_118;1.C_17_12;1.C_18_13;1.C_19_14;1.C_20_15;1.C_46_41;1.C_47_42;1.C_59_48;1.C_60_49;1.C_61_50;1.C_62_51;1.C_72_61;1.C_73_62;1.C_74_63;1.C_75_64;1.C_112_101 15.0 2.16 18.0 1.64 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['59.42', '59.73'] ['6.48', '7.19'] ['43.70', '44.28'] ['0.00', '0.00'] ['-124.21', '120.94'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['6.03', '-2.18', '5.45'] ['1.46', '1.50', '1.45'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['372', '471', '3342', '34', '366', '34', '303'] ['113.04', '115.83', '111.16', '111.28', '116.54', '114.19', '112.74'] ['2.23', '1.73', '2.72', '1.43', '2.02', '1.12', '3.47'] ['0.04', '0.32', '0.01', '0.05', '0.01', '0.14', '0.22'] ['-2.35', '2.01', '-2.74', '2.08', '2.09', '-2.89', '2.19'] ['107.79', '119.32', '103.71', '114.25', '120.75', '110.95', '120.33'] ['HB12'] ['2.57'] ['0.40'] ['74'] Fail GSH -1710501 141 4ISD__J__GSH 0.943 0.192 43.96 1.0 20.0 1.0 E 301.0 J 2.0 . True 0.204;0.251;0.124;0.232;0.177;0.207;0.259;0.181;0.214;0.182;0.248;0.224;0.075;0.307;0.174;0.156;0.197;0.166;0.207;0.207;0.152;0.216;0.239;0.153;0.197;0.172;0.175;0.2;0.204;0.186;0.191;0.215;0.219;0.168;0.189 0.427;1.019;-0.486;0.74;0.157;0.579;1.099;0.203;0.673;0.217;0.975;0.458;-1.263;1.407;-0.262;-0.135;0.405;-0.478;0.034;0.374;-0.214;0.682;0.671;-0.177;-0.114;0.088;0.13;0.478;0.222;-0.112;0.347;0.385;0.183;0.032;0.142 0.966;0.976;0.979;0.96;0.971;0.983;0.914;0.985;0.988;0.991;0.975;0.956;0.943;0.953;0.884;0.947;0.984;0.958;0.95;0.976;0.949;0.977;0.99;0.988;0.957;0.977;0.966;0.985;0.986;0.976;0.981;0.987;0.981;0.963;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.87;52.29;49.99;47.81;44.44;46.49;45.08;52.69;48.39;54.91;56.93;67.8;48.16;43.34;38.85;47.16;51.52;57.55;46.42;36.46;38.32;45.5;42.78;49.89;52.5;55.25;58.2;53.22;48.09;51.48;51.76;44.61;37.71;44.34;53.34;55.92;34.75;37.86;50.25;51.77;27.92;48.38;43.04;42.89;46.74;41.16;37.28;35.76;33.49;32.19;32.87;25.08;41.87;44.72;47.58;48.2;49.09;42.18;37.44;39.98;47.97;31.12;38.22;28.19;25.82;30.55;38.54;27.87;57.88;53.82;51.56;45.31;55.51;50.45;54.05;63.41;61.85;72.77;74.55;55.35;55.47;57.94;54.65;70.45;65.28;68.01;59.2;62.74;56.69;62.31;58.87;63.24;63.38;50.95;55.68;59.43;66.2;52.91;63.85;61.83;64.82;70.3;58.05;58.99;58.76;65.2;48.9;57.49;49.38;45.92;44.67;39.51;37.56;46.74;47.97;51.97;55.72;45.48;55.08;35.9;50.95;52.69;52.12;53.18;53.4;50.88;48.56;55.95;56.29;62.13;50.01;49.82;44.96;46.29;44.89;40.34;39.58;39.6;43.61;39.8;33.29;37.98;45.14;41.37;35.62;34.9;42.65;38.34;45.88;31.85;36.7;44.89;52.92;31.31;25.35;26.76;41.82;42.31;45.99;51.45;45.78;47.48;43.95;47.69;46.65;49.58;52.16;47.59;46.25;38.45;42.14;39.68;36.7;36.61;42.11;32.44;40.48;32.18;29.64;38.79;42.05;24.38;39.4;43.34;35.79;48.12;38.61;38.18;30.15;34.47;29.79;29.02;22.17;28.03;38.02;41.39;30.3;35.36;38.75;40.26;32.28;31.51;43.93;35.14;36.08;41.75;48.48;30.0;29.68;33.58;29.63;27.55;28.57;28.04;29.74;27.48;24.83;33.29;44.91;30.1;23.45;28.41;30.48;36.78;22.2;31.79;33.47;31.87;39.36;32.87;31.45;23.74;38.87;28.71;35.35;37.57;29.68;33.02;19.18;22.96;31.47;38.83;34.51;37.13;36.31;33.73;35.59;38.64;29.45;28.72;32.72;33.57;34.05;43.93;33.21;38.51;39.46;36.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;5;8;7;6;12;6;7;6;8;9;7;10;10;7;8;12;12;8;8;8;9;7;10;7;7;6;9;10;6;9;12;7;9 12;7;4;7;6;5;11;5;6;5;7;8;6;9;9;6;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8 12;7;4;7;6;5;11;5;6;5;7;8;6;9;9;6;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISD_E:TYR.11-.;4ISD_E:VAL.12-.;4ISD_E:GLY.13-.;4ISD_E:VAL.17-.;4ISD_E:SER.18-.;4ISD_E:ALA.19-.;4ISD_E:PHE.20-.;4ISD_E:ALA.21-.;4ISD_E:SER.23-.;4ISD_E:ALA.24-.;4ISD_E:VAL.40-.;4ISD_E:LEU.42-.;4ISD_E:SER.44-.;4ISD_E:GLN.46-.;4ISD_E:GLN.47-.;4ISD_E:SER.56-.;4ISD_E:THR.58-.;4ISD_E:ARG.59-.;4ISD_E:ARG.60-.;4ISD_E:VAL.61-.;4ISD_E:PRO.62-.;4ISD_E:THR.63-.;4ISD_E:LEU.71-.;4ISD_E:SER.72-.;4ISD_E:GLU.73-.;4ISD_E:SER.74-.;4ISD_E:SER.75-.;4ISD_E:ALA.76-.;4ISD_E:ILE.77-.;4ISD_E:GLN.108-.;4ISD_E:ALA.109-.;4ISD_E:ILE.111-.;4ISD_E:ARG.112-.;4ISD_E:SER.113-.;4ISD_E:ASP.172-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 33.08;28.77;36.54;40.14;32.67;29.81;32.72;33.87;31.66;38.35;43.33;39.9;49.5;48.72;74.13;41.69;55.36;62.16;58.13;68.69 33.08000183105469;28.770000457763672;36.540000915527344;40.13999938964844;32.66999816894531;29.809999465942383;32.720001220703125;33.869998931884766;31.65999984741211;38.349998474121094;43.32999801635742;39.900001525878906;49.5;48.720001220703125;74.12999725341797;41.689998626708984;55.36000061035156;62.15999984741211;58.12999725341797;68.68999481201172 34.900001525878906;36.57499885559082;36.70000076293945;38.02000045776367;36.010000228881836;38.18000030517578;39.400001525878906;40.02000045776367;40.02000045776367;41.689998626708984;41.369998931884766;44.88999938964844;44.92500114440918;41.869998931884766;42.88999938964844;50.45000076293945;48.720001220703125;50.385000228881836;52.689998626708984;49.5 False 20.0 20.0 0.0 0.4183986186981201 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_J 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__3__1.E_2.E__1.J 4isd 3 artifact 20 10 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.J E 2 4isd__3__1.J 1 J GSH SMALLMOLECULE cofactor 11 -37.3269;-28.910050000000002;66.69194999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 10 1.E_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_20_type:hydrophobic_contacts;1.E_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_112_type:salt_bridges__lig_group:carboxylate__protispos:True;2.E_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.E_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.E_146_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.O E 3 2.E_146_116;2.E_113_101;1.E_74_62;1.E_20_14;1.E_112_100;1.E_46_40;1.E_75_63;1.E_61_49 1.E_18_12;1.E_19_13;1.E_20_14;1.E_42_36;1.E_46_40;1.E_47_41;1.E_59_47;1.E_60_48;1.E_61_49;1.E_62_50;1.E_72_60;1.E_73_61;1.E_74_62;1.E_75_63;1.E_112_100;2.E_109_97;2.E_113_101;2.E_114_102;2.E_142_112;2.E_146_116 15.0 2.1 18.0 2.15 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['117', '116', '1178', '1624', '843', '285', '285'] ['60.08', '61.67', '170.36', '172.11', '46.38', '57.76', '59.33'] ['6.53', '9.98', '10.47', '9.13', '19.48', '25.03', '22.50'] ['44.39', '39.96', '2.18', '0.72', '0.06', '7.92', '11.05'] ['0.00', '0.00', '0.25', '0.18', '4.51', '0.70', '0.00'] ['-124.90', '125.26', '-2.60', '178.52', '-135.17', '-57.59', '120.09'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['6.07', '-2.01', '4.76'] ['1.47', '1.50', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '7200', '29', '3342', '85', '366', '1637', '34', '241', '303'] ['113.38', '124.09', '113.84', '111.16', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74'] ['3.41', '2.27', '2.33', '2.72', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47'] ['0.04', '0.01', '1.87', '0.06', '0.17', '0.84', '0.63', '0.64', '3.26', '0.11'] ['2.01', '-2.01', '-2.56', '-3.08', '-2.30', '5.03', '-3.75', '-2.20', '-4.16', '2.10'] ['120.24', '119.52', '107.86', '102.77', '105.03', '126.68', '114.94', '111.73', '100.24', '120.02'] Fail GSH -1710502 142 4ISD__J__GSH 0.943 0.192 43.96 1.0 20.0 1.0 E 301.0 J 2.0 . True 0.204;0.251;0.124;0.232;0.177;0.207;0.259;0.181;0.214;0.182;0.248;0.224;0.075;0.307;0.174;0.156;0.197;0.166;0.207;0.207;0.152;0.216;0.239;0.153;0.197;0.172;0.175;0.2;0.204;0.186;0.191;0.215;0.219;0.168;0.189 0.427;1.019;-0.486;0.74;0.157;0.579;1.099;0.203;0.673;0.217;0.975;0.458;-1.263;1.407;-0.262;-0.135;0.405;-0.478;0.034;0.374;-0.214;0.682;0.671;-0.177;-0.114;0.088;0.13;0.478;0.222;-0.112;0.347;0.385;0.183;0.032;0.142 0.966;0.976;0.979;0.96;0.971;0.983;0.914;0.985;0.988;0.991;0.975;0.956;0.943;0.953;0.884;0.947;0.984;0.958;0.95;0.976;0.949;0.977;0.99;0.988;0.957;0.977;0.966;0.985;0.986;0.976;0.981;0.987;0.981;0.963;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 53.87;52.29;49.99;47.81;44.44;46.49;45.08;52.69;48.39;54.91;56.93;67.8;48.16;43.34;38.85;47.16;51.52;57.55;46.42;36.46;38.32;45.5;42.78;49.89;52.5;55.25;58.2;53.22;48.09;51.48;51.76;44.61;37.71;44.34;53.34;55.92;34.75;37.86;50.25;51.77;27.92;48.38;43.04;42.89;46.74;41.16;37.28;35.76;33.49;32.19;32.87;25.08;41.87;44.72;47.58;48.2;49.09;42.18;37.44;39.98;47.97;31.12;38.22;28.19;25.82;30.55;38.54;27.87;57.88;53.82;51.56;45.31;55.51;50.45;54.05;63.41;61.85;72.77;74.55;55.35;55.47;57.94;54.65;70.45;65.28;68.01;59.2;62.74;56.69;62.31;58.87;63.24;63.38;50.95;55.68;59.43;66.2;52.91;63.85;61.83;64.82;70.3;58.05;58.99;58.76;65.2;48.9;57.49;49.38;45.92;44.67;39.51;37.56;46.74;47.97;51.97;55.72;45.48;55.08;35.9;50.95;52.69;52.12;53.18;53.4;50.88;48.56;55.95;56.29;62.13;50.01;49.82;44.96;46.29;44.89;40.34;39.58;39.6;43.61;39.8;33.29;37.98;45.14;41.37;35.62;34.9;42.65;38.34;45.88;31.85;36.7;44.89;52.92;31.31;25.35;26.76;41.82;42.31;45.99;51.45;45.78;47.48;43.95;47.69;46.65;49.58;52.16;47.59;46.25;38.45;42.14;39.68;36.7;36.61;42.11;32.44;40.48;32.18;29.64;38.79;42.05;24.38;39.4;43.34;35.79;48.12;38.61;38.18;30.15;34.47;29.79;29.02;22.17;28.03;38.02;41.39;30.3;35.36;38.75;40.26;32.28;31.51;43.93;35.14;36.08;41.75;48.48;30.0;29.68;33.58;29.63;27.55;28.57;28.04;29.74;27.48;24.83;33.29;44.91;30.1;23.45;28.41;30.48;36.78;22.2;31.79;33.47;31.87;39.36;32.87;31.45;23.74;38.87;28.71;35.35;37.57;29.68;33.02;19.18;22.96;31.47;38.83;34.51;37.13;36.31;33.73;35.59;38.64;29.45;28.72;32.72;33.57;34.05;43.93;33.21;38.51;39.46;36.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;5;8;7;6;12;6;7;6;8;9;7;10;10;7;8;12;12;8;8;8;9;7;10;7;7;6;9;10;6;9;12;7;9 12;7;4;7;6;5;11;5;6;5;7;8;6;9;9;6;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8 12;7;4;7;6;5;11;5;6;5;7;8;6;9;9;6;7;11;11;7;7;7;8;6;9;6;6;5;8;9;5;8;11;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISD_E:TYR.11-.;4ISD_E:VAL.12-.;4ISD_E:GLY.13-.;4ISD_E:VAL.17-.;4ISD_E:SER.18-.;4ISD_E:ALA.19-.;4ISD_E:PHE.20-.;4ISD_E:ALA.21-.;4ISD_E:SER.23-.;4ISD_E:ALA.24-.;4ISD_E:VAL.40-.;4ISD_E:LEU.42-.;4ISD_E:SER.44-.;4ISD_E:GLN.46-.;4ISD_E:GLN.47-.;4ISD_E:SER.56-.;4ISD_E:THR.58-.;4ISD_E:ARG.59-.;4ISD_E:ARG.60-.;4ISD_E:VAL.61-.;4ISD_E:PRO.62-.;4ISD_E:THR.63-.;4ISD_E:LEU.71-.;4ISD_E:SER.72-.;4ISD_E:GLU.73-.;4ISD_E:SER.74-.;4ISD_E:SER.75-.;4ISD_E:ALA.76-.;4ISD_E:ILE.77-.;4ISD_E:GLN.108-.;4ISD_E:ALA.109-.;4ISD_E:ILE.111-.;4ISD_E:ARG.112-.;4ISD_E:SER.113-.;4ISD_E:ASP.172-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 33.08;28.77;36.54;40.14;32.67;29.81;32.72;33.87;31.66;38.35;43.33;39.9;49.5;48.72;74.13;41.69;55.36;62.16;58.13;68.69 33.08000183105469;28.770000457763672;36.540000915527344;40.13999938964844;32.66999816894531;29.809999465942383;32.720001220703125;33.869998931884766;31.65999984741211;38.349998474121094;43.32999801635742;39.900001525878906;49.5;48.720001220703125;74.12999725341797;41.689998626708984;55.36000061035156;62.15999984741211;58.12999725341797;68.68999481201172 34.900001525878906;36.57499885559082;36.70000076293945;38.02000045776367;36.010000228881836;38.18000030517578;39.400001525878906;40.02000045776367;40.02000045776367;41.689998626708984;41.369998931884766;44.88999938964844;44.92500114440918;41.869998931884766;42.88999938964844;50.45000076293945;48.720001220703125;50.385000228881836;52.689998626708984;49.5 False 20.0 20.0 0.0 0.4183986186981201 2.365508794784546 2.65 0.2543 0.1981 5.21 1.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.13 2.06 7395.0 1.5528045522413194 61.90063008094978 58.16999816894531 2.65 2.65 0.900 4ISD True 0.0562 False False 4ISD_GSH_J 4isd 2013-01-16 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.65 4isd__3__1.E_2.E__2.J 4isd 3 artifact 20 11 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 2.J E 2 4isd__3__2.J 2 J GSH SMALLMOLECULE cofactor 11 -18.677100000000003;-28.910050000000002;70.98805 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 11 1.E_113_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_113_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.E_146_type:salt_bridges__lig_group:carboxylate__protispos:True;2.E_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.E_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.E_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.E_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.E_20_type:hydrophobic_contacts;2.E_73_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.E_73_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.E_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 1.E;2.E E;E 1;1 220;220 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14834,Pfam__PF13409,UniProt__C5A7Z5 2.O E 3 2.E_46_40;2.E_74_62;2.E_20_14;2.E_73_61;2.E_61_49;2.E_112_100;1.E_113_101;1.E_146_116 1.E_109_97;1.E_113_101;1.E_114_102;1.E_142_112;1.E_146_116;2.E_18_12;2.E_19_13;2.E_20_14;2.E_42_36;2.E_46_40;2.E_47_41;2.E_59_47;2.E_60_48;2.E_61_49;2.E_62_50;2.E_72_60;2.E_73_61;2.E_74_62;2.E_75_63;2.E_112_100 15.0 2.1 18.0 2.15 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['117', '116', '1178', '1624', '843', '285', '285'] ['60.08', '61.67', '170.36', '172.11', '46.38', '57.76', '59.33'] ['6.53', '9.98', '10.47', '9.13', '19.48', '25.03', '22.50'] ['44.39', '39.96', '2.18', '0.72', '0.06', '7.92', '11.05'] ['0.00', '0.00', '0.25', '0.18', '4.51', '0.70', '0.00'] ['-124.90', '125.26', '-2.60', '178.52', '-135.17', '-57.59', '120.09'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00'] ['6.07', '-2.01', '4.76'] ['1.47', '1.50', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3', 'O32,C3,CA3'] ['639', '7200', '29', '3342', '85', '366', '1637', '34', '241', '303'] ['113.38', '124.09', '113.84', '111.16', '109.76', '116.54', '122.99', '114.19', '113.06', '112.74'] ['3.41', '2.27', '2.33', '2.72', '2.06', '2.02', '2.15', '1.12', '3.08', '3.47'] ['0.04', '0.01', '1.87', '0.06', '0.17', '0.84', '0.63', '0.64', '3.26', '0.11'] ['2.01', '-2.01', '-2.56', '-3.08', '-2.30', '5.03', '-3.75', '-2.20', '-4.16', '2.10'] ['120.24', '119.52', '107.86', '102.77', '105.03', '126.68', '114.94', '111.73', '100.24', '120.02'] Fail GSH -1710517 157 4IS5__I__GSH 0.962 0.169 24.36 1.0 20.0 1.0 A 308.0 I 4.0 . True 0.071;0.07;0.061;0.077;0.084;0.073;0.091;0.094;0.068;0.066;0.132;0.075;0.08;0.051;0.079;0.074;0.075;0.067;0.085;0.078;0.144;0.092;0.077;0.069 -0.726;-0.358;-0.592;-0.358;-0.139;-0.301;0.106;0.412;-0.402;-0.601;0.434;-0.247;-0.266;-0.722;-0.298;-0.281;-0.33;-0.788;-0.219;-0.074;0.642;0.114;-0.137;-0.63 0.961;0.978;0.981;0.964;0.948;0.966;0.95;0.945;0.969;0.97;0.948;0.975;0.954;0.99;0.965;0.976;0.966;0.972;0.966;0.964;0.937;0.957;0.973;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.39;9.79;8.66;9.39;9.36;10.43;10.82;11.18;17.47;6.06;5.47;5.42;5.81;6.56;6.44;6.84;5.49;5.46;4.43;5.19;5.31;5.92;6.1;6.67;5.99;6.6;8.51;7.64;8.51;8.09;4.41;5.48;5.28;5.9;5.72;5.71;7.8;7.97;5.92;6.32;6.95;7.16;6.07;6.83;7.57;8.08;6.94;7.74;9.05;9.24;8.62;9.19;8.95;9.43;8.65;9.16;9.34;10.64;10.38;11.24;11.59;11.43;13.4;12.27;11.73;13.0;12.49;11.0;11.22;11.35;13.52;10.89;11.11;12.82;12.7;11.4;11.24;8.99;8.56;8.65;9.33;7.16;7.96;8.07;8.13;8.53;7.61;7.48;9.66;13.13;15.32;15.38;20.11;22.96;22.94;7.53;7.32;7.57;7.85;7.51;8.29;8.73;6.53;6.68;7.07;8.06;5.7;6.72;6.41;6.59;6.76;7.22;6.84;6.78;6.89;11.16;7.65;8.06;7.92;7.07;8.74;8.99;11.88;13.96;5.74;5.77;5.61;5.87;6.05;6.89;6.03;6.08;5.71;6.87;6.68;8.34;9.38;6.41;7.17;7.77;8.2;6.62;6.86;9.43;13.69;7.34;10.06;10.92;10.43;11.48;12.23;13.06;13.86;19.41;9.46;10.41;9.34;10.57;8.71;9.36;7.66;8.41;10.99;15.51;21.84;25.35;26.59;26.75;27.0;8.12;8.85;7.24;8.0;8.83;13.1;8.51;19.97;5.84;5.9;6.27;6.66;6.37;6.66;7.69;7.76;8.86;9.06;9.0;5.8;5.41;6.01;6.8;5.21;5.1;5.7;6.68;6.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IS5_A:GLU.11-.;4IS5_A:PRO.13-.;4IS5_A:TRP.14-.;4IS5_A:LEU.31-.;4IS5_A:ILE.32-.;4IS5_A:SER.33-.;4IS5_A:PRO.34-.;4IS5_A:TYR.109-.;4IS5_A:SER.110-.;4IS5_A:VAL.113-.;4IS5_A:ARG.114-.;4IS5_A:PRO.115-.;4IS5_A:ILE.116-.;4IS5_A:CYS.117-.;4IS5_A:LEU.118-.;4IS5_A:SER.197-.;4IS5_A:VAL.198-.;4IS5_A:GLU.199-.;4IS5_A:ASP.201-.;4IS5_A:GLY.202-.;4IS5_A:ARG.203-.;4IS5_A:ILE.204-.;4IS5_A:PHE.205-.;4IS5_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 20.0 20.0 0.0 False 41.45;39.69;42.58;44.25;44.25;36.32;29.26;24.58;25.78;17.54;14.6;14.77;16.15;12.52;15.51;13.55;12.99;14.07;14.69;12.58 41.45000076293945;39.689998626708984;42.58000183105469;44.25;44.25;36.31999969482422;29.260000228881836;24.579999923706055;25.780000686645508;17.540000915527344;14.600000381469727;14.769999504089355;16.149999618530273;12.520000457763672;15.510000228881836;13.550000190734863;12.989999771118164;14.069999694824219;14.690000534057617;12.579999923706055 13.325000286102295;14.075000286102295;15.045000076293945;20.110000610351562;14.0600004196167;15.320000648498535;15.350000381469727;13.535000324249268;12.639999866485596;13.550000190734863;11.160000801086426;8.855000495910645;9.350000381469727;8.925000190734863;9.03000020980835;8.519999980926514;8.510000228881836;8.529999732971191;8.71999979019165;8.855000495910645 False 20.0 20.0 0.0 0.1689028739929199 1.257690668106079 1.48 0.1794 0.1588 4.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 1.24 2271.0 1.5577582814035216 11.761476640538984 9.100000381469728 1.48 1.48 ? 4IS5 True 0.0206 False True 4IS5_GSH_I 4is5 2013-01-16 monomeric X-RAY DIFFRACTION HYDROLASE 8.5 1.48 4is5__1__1.A__1.I 4is5 1 artifact 12 6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.I A 4 4is5__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 15.12045;27.485550000000007;2.56595 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 12 6 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_109_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.J A 5 1.A_109_108;1.A_115_114;1.A_114_113;1.A_203_202;1.A_204_203 1.A_13_12;1.A_14_13;1.A_109_108;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 14.0 2.8 18.0 1.27 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['56.83', '50.48'] ['15.85', '10.92'] ['26.05', '12.54'] ['0.00', '0.00'] ['-132.13', '108.09'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.35', '7.68'] ['1.40', '1.38'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['639', '7200', '34'] ['113.38', '124.09', '114.19'] ['3.41', '2.27', '1.12'] ['0.11', '0.05', '0.84'] ['2.23', '-2.27', '2.97'] ['120.97', '118.92', '117.53'] Pass GSH -1710523 163 4IS5__I__GSH 0.962 0.169 24.36 1.0 20.0 1.0 A 308.0 I 4.0 . True 0.071;0.07;0.061;0.077;0.084;0.073;0.091;0.094;0.068;0.066;0.132;0.075;0.08;0.051;0.079;0.074;0.075;0.067;0.085;0.078;0.144;0.092;0.077;0.069 -0.726;-0.358;-0.592;-0.358;-0.139;-0.301;0.106;0.412;-0.402;-0.601;0.434;-0.247;-0.266;-0.722;-0.298;-0.281;-0.33;-0.788;-0.219;-0.074;0.642;0.114;-0.137;-0.63 0.961;0.978;0.981;0.964;0.948;0.966;0.95;0.945;0.969;0.97;0.948;0.975;0.954;0.99;0.965;0.976;0.966;0.972;0.966;0.964;0.937;0.957;0.973;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.39;9.79;8.66;9.39;9.36;10.43;10.82;11.18;17.47;6.06;5.47;5.42;5.81;6.56;6.44;6.84;5.49;5.46;4.43;5.19;5.31;5.92;6.1;6.67;5.99;6.6;8.51;7.64;8.51;8.09;4.41;5.48;5.28;5.9;5.72;5.71;7.8;7.97;5.92;6.32;6.95;7.16;6.07;6.83;7.57;8.08;6.94;7.74;9.05;9.24;8.62;9.19;8.95;9.43;8.65;9.16;9.34;10.64;10.38;11.24;11.59;11.43;13.4;12.27;11.73;13.0;12.49;11.0;11.22;11.35;13.52;10.89;11.11;12.82;12.7;11.4;11.24;8.99;8.56;8.65;9.33;7.16;7.96;8.07;8.13;8.53;7.61;7.48;9.66;13.13;15.32;15.38;20.11;22.96;22.94;7.53;7.32;7.57;7.85;7.51;8.29;8.73;6.53;6.68;7.07;8.06;5.7;6.72;6.41;6.59;6.76;7.22;6.84;6.78;6.89;11.16;7.65;8.06;7.92;7.07;8.74;8.99;11.88;13.96;5.74;5.77;5.61;5.87;6.05;6.89;6.03;6.08;5.71;6.87;6.68;8.34;9.38;6.41;7.17;7.77;8.2;6.62;6.86;9.43;13.69;7.34;10.06;10.92;10.43;11.48;12.23;13.06;13.86;19.41;9.46;10.41;9.34;10.57;8.71;9.36;7.66;8.41;10.99;15.51;21.84;25.35;26.59;26.75;27.0;8.12;8.85;7.24;8.0;8.83;13.1;8.51;19.97;5.84;5.9;6.27;6.66;6.37;6.66;7.69;7.76;8.86;9.06;9.0;5.8;5.41;6.01;6.8;5.21;5.1;5.7;6.68;6.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IS5_A:GLU.11-.;4IS5_A:PRO.13-.;4IS5_A:TRP.14-.;4IS5_A:LEU.31-.;4IS5_A:ILE.32-.;4IS5_A:SER.33-.;4IS5_A:PRO.34-.;4IS5_A:TYR.109-.;4IS5_A:SER.110-.;4IS5_A:VAL.113-.;4IS5_A:ARG.114-.;4IS5_A:PRO.115-.;4IS5_A:ILE.116-.;4IS5_A:CYS.117-.;4IS5_A:LEU.118-.;4IS5_A:SER.197-.;4IS5_A:VAL.198-.;4IS5_A:GLU.199-.;4IS5_A:ASP.201-.;4IS5_A:GLY.202-.;4IS5_A:ARG.203-.;4IS5_A:ILE.204-.;4IS5_A:PHE.205-.;4IS5_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 20.0 20.0 0.0 False 41.45;39.69;42.58;44.25;44.25;36.32;29.26;24.58;25.78;17.54;14.6;14.77;16.15;12.52;15.51;13.55;12.99;14.07;14.69;12.58 41.45000076293945;39.689998626708984;42.58000183105469;44.25;44.25;36.31999969482422;29.260000228881836;24.579999923706055;25.780000686645508;17.540000915527344;14.600000381469727;14.769999504089355;16.149999618530273;12.520000457763672;15.510000228881836;13.550000190734863;12.989999771118164;14.069999694824219;14.690000534057617;12.579999923706055 13.325000286102295;14.075000286102295;15.045000076293945;20.110000610351562;14.0600004196167;15.320000648498535;15.350000381469727;13.535000324249268;12.639999866485596;13.550000190734863;11.160000801086426;8.855000495910645;9.350000381469727;8.925000190734863;9.03000020980835;8.519999980926514;8.510000228881836;8.529999732971191;8.71999979019165;8.855000495910645 False 20.0 20.0 0.0 0.1689028739929199 1.257690668106079 1.48 0.1794 0.1588 4.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 1.24 2271.0 1.5577582814035216 11.761476640538984 9.100000381469728 1.48 1.48 ? 4IS5 True 0.0206 False True 4IS5_GSH_I 4is5 2013-01-16 monomeric X-RAY DIFFRACTION HYDROLASE 8.5 1.48 4is5__2__1.A__1.I 4is5 2 artifact 12 6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.I A 4 4is5__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 15.12045;27.485550000000007;2.56595 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 12 6 1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_109_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.J A 5 1.A_109_108;1.A_115_114;1.A_114_113;1.A_203_202;1.A_204_203 1.A_13_12;1.A_14_13;1.A_109_108;1.A_114_113;1.A_115_114;1.A_116_115;1.A_117_116;1.A_118_117;1.A_202_201;1.A_203_202;1.A_204_203;1.A_205_204 14.0 2.8 18.0 1.27 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['56.83', '50.48'] ['15.85', '10.92'] ['26.05', '12.54'] ['0.00', '0.00'] ['-132.13', '108.09'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.35', '7.68'] ['1.40', '1.38'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['639', '7200', '34'] ['113.38', '124.09', '114.19'] ['3.41', '2.27', '1.12'] ['0.11', '0.05', '0.84'] ['2.23', '-2.27', '2.97'] ['120.97', '118.92', '117.53'] Pass GSH -1710529 169 4IS5__I__GSH 0.962 0.169 24.36 1.0 20.0 1.0 A 308.0 I 4.0 . True 0.071;0.07;0.061;0.077;0.084;0.073;0.091;0.094;0.068;0.066;0.132;0.075;0.08;0.051;0.079;0.074;0.075;0.067;0.085;0.078;0.144;0.092;0.077;0.069 -0.726;-0.358;-0.592;-0.358;-0.139;-0.301;0.106;0.412;-0.402;-0.601;0.434;-0.247;-0.266;-0.722;-0.298;-0.281;-0.33;-0.788;-0.219;-0.074;0.642;0.114;-0.137;-0.63 0.961;0.978;0.981;0.964;0.948;0.966;0.95;0.945;0.969;0.97;0.948;0.975;0.954;0.99;0.965;0.976;0.966;0.972;0.966;0.964;0.937;0.957;0.973;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.39;9.79;8.66;9.39;9.36;10.43;10.82;11.18;17.47;6.06;5.47;5.42;5.81;6.56;6.44;6.84;5.49;5.46;4.43;5.19;5.31;5.92;6.1;6.67;5.99;6.6;8.51;7.64;8.51;8.09;4.41;5.48;5.28;5.9;5.72;5.71;7.8;7.97;5.92;6.32;6.95;7.16;6.07;6.83;7.57;8.08;6.94;7.74;9.05;9.24;8.62;9.19;8.95;9.43;8.65;9.16;9.34;10.64;10.38;11.24;11.59;11.43;13.4;12.27;11.73;13.0;12.49;11.0;11.22;11.35;13.52;10.89;11.11;12.82;12.7;11.4;11.24;8.99;8.56;8.65;9.33;7.16;7.96;8.07;8.13;8.53;7.61;7.48;9.66;13.13;15.32;15.38;20.11;22.96;22.94;7.53;7.32;7.57;7.85;7.51;8.29;8.73;6.53;6.68;7.07;8.06;5.7;6.72;6.41;6.59;6.76;7.22;6.84;6.78;6.89;11.16;7.65;8.06;7.92;7.07;8.74;8.99;11.88;13.96;5.74;5.77;5.61;5.87;6.05;6.89;6.03;6.08;5.71;6.87;6.68;8.34;9.38;6.41;7.17;7.77;8.2;6.62;6.86;9.43;13.69;7.34;10.06;10.92;10.43;11.48;12.23;13.06;13.86;19.41;9.46;10.41;9.34;10.57;8.71;9.36;7.66;8.41;10.99;15.51;21.84;25.35;26.59;26.75;27.0;8.12;8.85;7.24;8.0;8.83;13.1;8.51;19.97;5.84;5.9;6.27;6.66;6.37;6.66;7.69;7.76;8.86;9.06;9.0;5.8;5.41;6.01;6.8;5.21;5.1;5.7;6.68;6.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IS5_A:GLU.11-.;4IS5_A:PRO.13-.;4IS5_A:TRP.14-.;4IS5_A:LEU.31-.;4IS5_A:ILE.32-.;4IS5_A:SER.33-.;4IS5_A:PRO.34-.;4IS5_A:TYR.109-.;4IS5_A:SER.110-.;4IS5_A:VAL.113-.;4IS5_A:ARG.114-.;4IS5_A:PRO.115-.;4IS5_A:ILE.116-.;4IS5_A:CYS.117-.;4IS5_A:LEU.118-.;4IS5_A:SER.197-.;4IS5_A:VAL.198-.;4IS5_A:GLU.199-.;4IS5_A:ASP.201-.;4IS5_A:GLY.202-.;4IS5_A:ARG.203-.;4IS5_A:ILE.204-.;4IS5_A:PHE.205-.;4IS5_A:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False I . 4.0 20.0 20.0 0.0 False 41.45;39.69;42.58;44.25;44.25;36.32;29.26;24.58;25.78;17.54;14.6;14.77;16.15;12.52;15.51;13.55;12.99;14.07;14.69;12.58 41.45000076293945;39.689998626708984;42.58000183105469;44.25;44.25;36.31999969482422;29.260000228881836;24.579999923706055;25.780000686645508;17.540000915527344;14.600000381469727;14.769999504089355;16.149999618530273;12.520000457763672;15.510000228881836;13.550000190734863;12.989999771118164;14.069999694824219;14.690000534057617;12.579999923706055 13.325000286102295;14.075000286102295;15.045000076293945;20.110000610351562;14.0600004196167;15.320000648498535;15.350000381469727;13.535000324249268;12.639999866485596;13.550000190734863;11.160000801086426;8.855000495910645;9.350000381469727;8.925000190734863;9.03000020980835;8.519999980926514;8.510000228881836;8.529999732971191;8.71999979019165;8.855000495910645 False 20.0 20.0 0.0 0.1689028739929199 1.257690668106079 1.48 0.1794 0.1588 4.8 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.44 1.24 2271.0 1.5577582814035216 11.761476640538984 9.100000381469728 1.48 1.48 ? 4IS5 True 0.0206 False True 4IS5_GSH_I 4is5 2013-01-16 monomeric X-RAY DIFFRACTION HYDROLASE 8.5 1.48 4is5__2__2.A__2.I 4is5 2 artifact 12 6 2.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 2.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 2.I A 4 4is5__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 18.176199999999998;42.995450000000005;2.56595 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 12 6 2.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_114_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_109_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 2.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 2.A A 1 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 2.J A 5 2.A_203_202;2.A_114_113;2.A_204_203;2.A_115_114;2.A_109_108 2.A_13_12;2.A_14_13;2.A_109_108;2.A_114_113;2.A_115_114;2.A_116_115;2.A_117_116;2.A_118_117;2.A_202_201;2.A_203_202;2.A_204_203;2.A_205_204 14.0 2.8 18.0 1.27 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['56.83', '50.48'] ['15.85', '10.92'] ['26.05', '12.54'] ['0.00', '0.00'] ['-132.13', '108.09'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.35', '7.68'] ['1.40', '1.38'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2'] ['639', '7200', '34'] ['113.38', '124.09', '114.19'] ['3.41', '2.27', '1.12'] ['0.11', '0.05', '0.84'] ['2.23', '-2.27', '2.97'] ['120.97', '118.92', '117.53'] Pass GSH -1711026 442 3PPU__C__GSH 0.902 0.21 49.37 1.0 20.0 1.0 A 500.0 C 2.0 . True 0.353;0.44;0.261;0.328;0.23;0.441;0.169;0.143;0.305;0.089;0.122;0.182;0.116;0.109;0.125;0.164;0.117;0.124;0.093;0.138;0.117;0.132;0.121;0.126;0.092;0.113;0.097;0.095;0.133;0.134;0.182;0.184;0.182;0.158;0.136;0.126;0.109;0.126;0.114;0.123;0.072;0.112;0.092;0.108;0.143;0.12;0.108;0.11;0.112;0.115;0.135;0.139;0.143;0.134;0.129;0.124 2.829;5.045;1.719;3.409;0.708;nan;0.617;-0.282;1.709;-0.738;-0.151;0.78;-0.67;-0.579;-0.162;0.596;-0.032;-0.112;-0.739;0.133;-0.299;-0.44;-0.228;-0.259;nan;-0.257;-0.705;-0.548;0.082;-0.109;0.957;0.89;0.279;0.409;0.035;-0.259;-0.368;-0.259;-0.443;-0.304;-1.298;-0.377;-0.707;-0.821;-0.043;-0.254;-0.535;-0.449;-0.458;-0.684;-0.397;0.117;0.126;-0.054;-0.078;-0.218 0.636;0.664;0.82;0.752;0.744;0.779;0.935;0.964;0.914;0.986;0.967;0.941;0.977;0.978;0.982;0.972;0.98;0.985;0.968;0.98;0.975;0.976;0.979;0.981;0.97;0.984;0.958;0.968;0.977;0.965;0.976;0.954;0.948;0.957;0.986;0.961;0.973;0.985;0.988;0.972;0.972;0.981;0.985;0.963;0.979;0.944;0.963;0.963;0.977;0.969;0.969;0.981;0.967;0.988;0.978;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 91.74;91.51;91.19;90.92;91.55;92.22;92.64;92.81;92.54;90.91;90.46;90.14;90.35;90.43;90.12;89.59;89.09;88.72;88.56;89.18;89.01;89.17;89.3;88.18;87.68;87.29;87.32;87.62;87.02;88.14;86.55;86.76;86.74;86.86;86.71;86.79;86.58;87.05;86.8;85.9;86.98;86.95;85.93;86.1;87.61;90.55;98.24;95.55;49.64;48.69;48.58;47.9;48.01;47.03;46.19;45.35;45.54;44.26;43.47;48.02;46.84;46.54;46.46;46.4;44.12;39.35;36.43;34.0;33.02;32.76;46.77;47.03;46.02;45.63;47.6;51.04;54.93;56.63;57.7;45.2;44.16;43.23;42.97;44.53;42.21;41.09;40.28;39.53;41.05;39.45;39.21;38.71;38.89;39.01;40.18;36.33;36.97;37.31;37.37;36.72;37.2;36.06;36.43;37.09;37.49;38.03;25.12;24.59;25.44;24.99;23.92;22.94;23.16;25.29;25.15;25.3;25.41;24.76;22.17;25.14;25.88;26.37;27.19;24.68;25.74;26.73;26.22;26.37;26.24;31.68;25.68;25.71;25.67;25.47;25.14;25.68;25.07;26.31;25.76;26.43;26.3;25.84;26.62;26.71;25.38;27.04;27.95;27.28;27.07;28.03;26.92;25.43;25.65;26.03;26.86;24.87;26.52;27.0;27.26;27.61;26.22;26.31;27.11;27.11;26.87;27.19;28.03;26.82;26.29;25.99;29.77;30.71;26.92;29.46;26.64;26.61;27.5;27.12;26.28;26.52;25.51;27.75;27.55;28.15;28.63;27.43;28.87;26.9;31.21;31.9;32.1;32.06;32.36;33.29;43.16;37.51;32.56;33.36;34.49;34.44;35.34;34.83;34.39;34.4;35.07;35.6;34.09;34.66;33.32;31.42;30.84;30.99;29.89;28.34;28.38;28.14;27.69;25.84;25.99;23.72;26.77;26.97;25.12;26.33;26.37;24.78;36.55;36.4;36.84;36.28;35.74;34.38;35.87;41.84;42.17;43.75;43.49;41.65;38.58;35.78;35.23;32.27;32.6;29.93;28.37;49.97;47.7;46.15;45.84;43.91;42.06;40.12;40.2;42.54;44.61;48.26;49.86;52.63;53.32;51.86;37.72;35.75;34.27;34.5;35.53;35.75;35.18;35.47;36.23;36.09;35.09;32.94;31.86;31.04;30.69;32.03;31.71;32.39;30.48;30.2;30.06;29.94;30.61;29.75;29.2;29.35;28.85;28.63;28.28;28.89;28.57;29.09;28.24;28.08;28.4;28.62;29.17;28.27;27.39;32.46;31.59;31.44;31.95;30.99;30.71;28.72;27.87;31.45;31.47;31.44;31.45;31.78;33.38;31.71;32.51;30.62;30.34;29.94;29.78;30.18;31.09;33.99;35.36;34.52;29.28;28.65;28.46;27.61;28.69;31.36;28.19;29.03;29.21;29.39;28.86;30.36;29.45;30.02;29.49;29.86;29.93;30.02;32.08;32.18;36.8;28.88;28.38;29.12;29.77;27.72;26.74;24.94;26.18;35.22;35.06;35.68;35.49;35.03;35.2;35.47;36.34;35.05;36.82;38.32;41.14;31.27;31.75;31.47;31.91;32.1;33.18;35.13;35.53;30.55;30.51;31.04;31.12;30.71;28.77;30.74;28.9;30.84;30.33;31.22;31.18;33.09;33.68;34.04;34.61;34.26;33.96;34.85;34.67;34.49;34.0;33.79;31.14;31.06;30.86;30.91;30.51;30.57;28.97;29.08;29.12;27.23;29.07;24.65;25.52;26.56;27.34;24.89;23.45;21.94;23.4;24.5;24.59;20.66;26.42;26.01;25.85;25.53;25.99;25.8;24.3;25.91;25.44;26.24;25.18;26.98;29.58;29.81;30.12;29.93;30.06;30.54;30.43;28.68;28.03;29.21;27.56;24.82;24.68;25.04;25.19;23.31;24.05;23.67;22.97;25.77;23.02;24.6;24.76;25.16;26.56;25.25;24.2;23.15;26.09;25.69;26.75;26.4;27.58;30.08;30.86;31.71;31.99;30.66;31.64;32.12;30.82;31.4;32.38 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;9;9;10;9;12;12;10;6;6;7;12;8;7;6;7;8;15;6;8;12;8;8;9;5;9;5;15;8;13;5;12;12;8;8;8;8;9;9;10;7;7;10;9;13;9;13;12;12;12;13;12;11;13;11 9;6;8;8;9;8;11;11;9;5;5;6;11;7;6;5;6;7;14;5;7;11;7;7;8;4;8;4;14;7;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;12;8;12;11;11;11;12;11;10;12;10 9;6;8;8;9;8;11;11;9;5;5;6;11;7;6;5;6;7;14;5;7;11;7;7;8;4;8;4;14;7;12;4;11;11;7;7;7;7;8;8;9;6;6;9;8;12;8;12;11;11;11;12;11;10;12;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PPU_A:GLN.40-.;3PPU_A:SER.41-.;3PPU_A:ASP.42-.;3PPU_A:ILE.43-.;3PPU_A:LYS.45-.;3PPU_A:MSE.46-.;3PPU_A:PHE.54-.;3PPU_A:ARG.56-.;3PPU_A:LYS.57-.;3PPU_A:ALA.58-.;3PPU_A:ALA.59-.;3PPU_A:SER.60-.;3PPU_A:ARG.62-.;3PPU_A:VAL.82-.;3PPU_A:SER.83-.;3PPU_A:ALA.85-.;3PPU_A:CYS.86-.;3PPU_A:PRO.87-.;3PPU_A:TRP.88-.;3PPU_A:ALA.89-.;3PPU_A:THR.90-.;3PPU_A:ARG.91-.;3PPU_A:THR.92-.;3PPU_A:VAL.110-.;3PPU_A:MSE.114-.;3PPU_A:GLY.115-.;3PPU_A:ASN.117-.;3PPU_A:GLY.118-.;3PPU_A:TRP.119-.;3PPU_A:VAL.141-.;3PPU_A:TYR.145-.;3PPU_A:GLY.154-.;3PPU_A:ARG.155-.;3PPU_A:PHE.156-.;3PPU_A:THR.157-.;3PPU_A:VAL.158-.;3PPU_A:PRO.159-.;3PPU_A:VAL.160-.;3PPU_A:ASN.171-.;3PPU_A:ASN.172-.;3PPU_A:GLU.173-.;3PPU_A:SER.174-.;3PPU_A:SER.175-.;3PPU_A:GLU.176-.;3PPU_A:ILE.177-.;3PPU_A:TYR.215-.;3PPU_A:ASN.220-.;3PPU_A:TYR.223-.;3PPU_A:PHE.227-.;3PPU_A:ARG.269-.;3PPU_A:ARG.276-.;3PPU_A:TYR.281-.;3PPU_A:PHE.285-.;3PPU_A:HIS.325-.;3PPU_A:TYR.326-.;3PPU_A:HIS.330-. 0.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 39.12;42.24;39.02;37.33;37.95;44.36;48.41;50.66;52.7;51.69;53.42;50.98;46.33;55.34;63.0;52.32;53.7;55.54;56.28;56.94 39.119998931884766;42.2400016784668;39.02000045776367;37.32999801635742;37.95000076293945;44.36000061035156;48.40999984741211;50.65999984741211;52.70000076293945;51.689998626708984;53.42000198364258;50.980003356933594;46.32999801635742;55.34000015258789;63.0;52.31999969482422;53.70000076293945;55.540000915527344;56.28000259399414;56.94000244140625 32.89000129699707;31.44999885559082;30.34999942779541;29.770000457763672;29.45499897003174;31.695000648498535;30.86500072479248;31.040000915527344;33.510000228881836;29.75;30.130000114440918;31.695000648498535;30.479999542236328;28.1299991607666;27.420000076293945;32.38999938964844;34.380001068115234;40.15999984741211;42.85000038146973;42.540000915527344 False 20.0 20.0 0.0 0.3308525085449219 0.3450472354888916 2.3 0.23 0.19 3.41 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.86 3.65 5264.0 1.1321306177094297 39.633645085102486 37.09999847412109 2.3 2.3 4.8 3PPU True 0.04 False True 3PPU_GSH_C 3ppu 2010-11-25 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.3 3ppu__1__1.A__1.C 3ppu 1 artifact 29 9 1.A A 1 352 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__B3VQJ7 1.A A 1 352 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__B3VQJ7 1.C A 2 3ppu__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 32.1731;59.44250000000001;23.6055 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 29 9 1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_172_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_173_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_88_type:hydrophobic_contacts;1.A_59_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_155_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 352 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__B3VQJ7 1.A A 1 352 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13409,Pfam__PF13410,UniProt__B3VQJ7 1.D A 3 1.A_173_135;1.A_59_21;1.A_56_18;1.A_174_136;1.A_155_117;1.A_158_120;1.A_88_50;1.A_172_134 1.A_41_3;1.A_42_4;1.A_44_6;1.A_56_18;1.A_57_19;1.A_58_20;1.A_59_21;1.A_86_48;1.A_87_49;1.A_88_50;1.A_89_51;1.A_91_53;1.A_114_76;1.A_118_80;1.A_119_81;1.A_155_117;1.A_156_118;1.A_157_119;1.A_158_120;1.A_159_121;1.A_172_134;1.A_173_135;1.A_174_136;1.A_175_137;1.A_177_139;1.A_215_177;1.A_223_185;1.A_325_287;1.A_326_288 15.0 3.64 12.0 1.15 15.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '348'] ['29.29', '67.27', '42.47'] ['10.71', '20.16', '18.61'] ['11.94', '27.45', '0.28'] ['0.00', '0.00', '3.74'] ['-92.45', '137.77', '144.20'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.06', '8.62'] ['1.41', '1.40'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.32'] ['-2.48'] ['111.41'] ['O2', 'HB23'] ['2.18', '2.45'] ['0.43', '0.57'] ['22', '4'] Pass GSH -1713659 19 1ZGN__E__GSH 0.969 0.094 28.73 1.0 20.0 1.0 A 1221.0 E 4.0 . True 0.119;0.087;0.133;0.114;0.112;0.083;0.131;0.152;0.089;0.23;0.116;0.064;0.075;0.063;0.091;0.12;0.095;0.113;0.069;0.065;0.066;0.078;0.069;0.118;0.139;0.09;0.054;0.11;0.075;0.149;0.089;0.063;0.112;0.114;0.09;0.049;0.148;0.32 0.027;-0.688;0.188;-0.493;-0.056;-0.951;0.586;0.474;-0.577;1.289;-0.629;-0.947;-0.903;-0.882;-0.773;-0.171;-0.406;-0.67;-1.03;-1.159;-0.959;-0.81;-0.933;-0.207;-0.234;-0.848;-1.518;-0.163;-0.857;0.568;-0.662;-0.882;-0.601;-0.282;-0.985;nan;nan;nan 0.974;0.962;0.968;0.941;0.979;0.96;0.981;0.976;0.946;0.927;0.91;0.973;0.961;0.983;0.967;0.962;0.968;0.96;0.983;0.977;0.985;0.978;0.981;0.979;0.96;0.959;0.974;0.945;0.96;0.932;0.985;0.981;0.96;0.967;0.967;0.971;0.949;0.865 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.58;0.58;0.58 24.11;23.01;23.72;22.24;19.48;19.03;19.74;18.48;21.33;24.68;32.73;21.63;24.14;25.32;26.12;23.16;19.72;27.39;27.81;23.43;28.45;23.91;34.4;25.73;24.66;24.18;24.01;22.85;32.75;30.84;23.36;23.78;23.43;22.48;20.0;29.07;34.99;34.16;50.94;24.66;35.11;23.41;23.71;24.35;24.96;22.92;23.67;23.46;25.49;25.66;29.29;18.69;30.84;25.31;25.82;27.05;21.09;21.49;21.04;21.09;14.67;23.34;18.25;19.03;18.69;18.59;15.85;20.37;14.15;18.11;41.04;40.6;40.77;39.02;32.56;41.31;27.29;28.85;27.21;29.76;35.17;20.65;29.14;26.75;41.78;42.9;43.05;43.52;35.76;59.41;56.25;67.44;64.02;31.73;32.91;34.56;33.93;29.8;38.93;32.2;42.45;41.84;28.87;27.42;28.56;28.3;32.93;30.74;25.73;27.39;26.76;27.74;27.11;20.86;22.33;22.74;15.03;15.55;35.95;20.08;27.99;27.38;28.24;28.97;26.66;24.05;22.72;20.63;30.35;26.82;40.36;33.9;18.8;22.72;20.52;20.5;22.74;23.37;24.25;32.12;15.59;21.54;21.54;21.53;21.58;17.77;28.58;28.23;21.17;21.85;22.24;19.57;19.46;24.2;25.64;27.0;27.92;20.32;20.0;21.23;20.28;18.68;30.28;20.95;20.47;15.68;31.84;31.06;30.37;19.06;18.74;19.51;16.88;18.45;21.87;27.11;23.0;22.16;16.11;17.37;16.8;15.46;8.85;16.44;13.97;16.38;14.6;16.32;18.54;21.86;19.73;11.52;14.52;16.49;16.29;14.69;18.19;18.4;19.58;14.22;14.76;14.73;14.51;13.01;14.82;9.75;17.35;17.06;17.48;17.94;16.09;11.49;24.9;44.28;31.14;25.02;20.66;22.74;23.66;22.1;13.36;20.22;21.15;12.43;19.06;20.29;15.94;34.71;36.44;37.02;37.03;30.66;32.54;35.59;25.32;38.52;40.26;41.58;42.34;33.58;38.24;38.13;36.72;33.38;30.12;21.43;37.74;28.76;28.99;30.14;30.23;18.49;28.43;31.66;19.93;32.52;35.67;37.23;37.82;15.8;17.48;19.4;20.69;10.37;28.37;16.66;28.93;18.61;18.99;19.2;18.8;20.22;19.74;19.92;22.0;15.65;30.42;48.88;34.34;33.35;20.14;18.98;20.06;19.86;23.01;36.29;26.72;26.92;26.11;26.56;28.13;28.41;25.06;28.84;16.18;27.9;42.42;45.46;18.59;18.36;36.04;38.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5;9;5;10;9;10;1;2;2 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9;1;2;2 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9;1;2;2 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1ZGN_A:TYR.7-.;1ZGN_A:PHE.8-.;1ZGN_A:VAL.10-.;1ZGN_A:ARG.11-.;1ZGN_A:GLY.12-.;1ZGN_A:ARG.13-.;1ZGN_A:CYS.14-.;1ZGN_A:LEU.17-.;1ZGN_A:TRP.38-.;1ZGN_A:GLN.39-.;1ZGN_A:LYS.44-.;1ZGN_A:CYS.47-.;1ZGN_A:TYR.49-.;1ZGN_A:GLY.50-.;1ZGN_A:GLN.51-.;1ZGN_A:LEU.52-.;1ZGN_A:PRO.53-.;1ZGN_A:LYS.54-.;1ZGN_A:TYR.63-.;1ZGN_A:GLN.64-.;1ZGN_A:SER.65-.;1ZGN_A:ASN.66-.;1ZGN_A:THR.67-.;1ZGN_A:ILE.68-.;1ZGN_A:GLU.97-.;1ZGN_A:ARG.100-.;1ZGN_A:ILE.104-.;1ZGN_A:TYR.108-.;1ZGN_A:ASN.204-.;1ZGN_A:GLY.205-.;1ZGN_B:ASP.94-.;1ZGN_B:GLY.95-.;1ZGN_B:GLU.97-.;1ZGN_B:ASP.98-.;1ZGN_B:LYS.102-.;1ZGN_C:FE..-.;1ZGN_F:NO..-.;1ZGN_G:NO..-. 5.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 23.4;24.97;27.03;19.47;22.95;21.19;26.26;23.11;29.31;25.66;32.28;26.21;24.44;31.02;41.3;34.09;28.62;41.56;31.16;40.67 23.399999618530273;24.969999313354492;27.030000686645508;19.469999313354492;22.94999885559082;21.190000534057617;26.260000228881836;23.110000610351562;29.309999465942383;25.65999984741211;32.28000259399414;26.21000099182129;24.440000534057617;31.020000457763672;41.29999923706055;34.09000015258789;28.6200008392334;41.560001373291016;31.15999984741211;40.66999816894531 22.450000762939453;22.740001678466797;22.720001220703125;22.15999984741211;21.85999870300293;24.049999237060547;24.149999618530273;25.489999771118164;26.260000228881836;25.65999984741211;26.65999984741211;27.335000038146973;27.565000534057617;25.65999984741211;25.139999389648438;28.02500057220459;29.05500030517578;28.44999885559082;29.77999973297119;28.34500026702881 False 20.0 20.0 0.0 0.2284169197082519 1.4191205501556396 2.1 0.244 0.182 6.91 0.73 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.08 1.44 3576.0 1.424261761632207 29.6509005078 27.57999992370605 2.1 2.1 ? 1ZGN True 0.062 False False 1ZGN_GSH_E 1zgn 2005-04-21 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.1 1zgn__1__1.A_1.B__1.C_1.E_1.F_1.G 1zgn 1 ion 45 19 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.E;1.F;1.G A;A;A;A 2;4;5;5 1zgn__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 10.534749999999999;7.937600000000001;26.359400000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 12 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.M;1.F;1.C;1.G A;A;A;A 6;5;2;5 1.A_66_64;1.A_44_42;1.A_64_62;1.A_13_11;1.A_51_49;1.A_52_50;1.A_65_63;1.B_98_96 1.A_7_5;1.A_8_6;1.A_13_11;1.A_38_36;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_104_102;1.A_108_106;1.B_94_92;1.B_98_96 14.0 1.26 18.0 0.96 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['139.93', '140.66'] ['60.41', '59.97'] ['0.41', '0.29'] ['4.91', '4.56'] ['-179.81', '0.16'] ['CA1,N1', 'CG1,CD1', 'CB2,CA2'] ['165', '2693', '34'] ['1.48', '1.51', '1.53'] ['0.05', '0.02', '0.01'] ['0.00', '0.00', '0.00'] ['-2.12', '2.16', '2.12'] ['1.37', '1.55', '1.55'] Fail GSH -1713663 23 1ZGN__J__GSH 0.942 0.099 33.48 1.0 20.0 1.0 B 2221.0 J 4.0 . True 0.075;0.087;0.139;0.087;0.065;0.116;0.077;0.093;0.102;0.118;0.114;0.117;0.143;0.092;0.299;0.158;0.07;0.075;0.078;0.093;0.141;0.119;0.119;0.086;0.083;0.094;0.099;0.109;0.177;0.112;0.087;0.101;0.106;0.104;0.064;0.26;0.589 -0.875;-0.477;-0.234;-0.693;-1.327;-0.036;-0.895;-0.619;-0.671;0.046;-0.493;0.265;0.292;-0.508;2.313;-0.053;-0.81;-0.903;-0.629;-0.743;0.252;0.014;-0.588;-0.67;-0.892;-0.48;-0.476;-0.194;1.002;-0.601;-0.892;-0.555;-0.247;-0.397;nan;nan;nan 0.97;0.976;0.96;0.976;0.965;0.962;0.98;0.952;0.957;0.983;0.945;0.982;0.97;0.951;0.89;0.97;0.983;0.964;0.969;0.953;0.942;0.964;0.976;0.959;0.978;0.989;0.957;0.969;0.98;0.96;0.969;0.969;0.943;0.928;0.964;0.947;0.669 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.41;0.41;0.41 15.82;17.43;19.5;20.41;16.1;29.58;21.26;21.18;20.8;19.04;20.65;19.27;17.06;17.48;17.94;16.09;11.49;24.9;44.28;31.14;25.02;18.69;19.8;18.98;20.49;23.21;27.84;25.05;31.58;28.03;29.84;30.4;29.3;29.66;22.79;25.58;38.43;36.07;25.35;25.43;26.9;25.98;27.29;24.92;19.99;16.75;24.13;26.34;19.49;21.38;28.03;29.71;30.48;30.11;25.89;28.6;23.1;26.77;29.02;27.55;37.68;29.24;25.55;25.56;24.26;23.72;37.74;41.35;24.74;25.24;23.05;23.52;16.09;21.34;20.95;31.59;41.54;38.1;37.08;23.43;22.22;22.06;22.7;21.89;23.21;22.3;22.02;24.02;22.34;30.32;32.49;37.38;28.65;25.95;21.55;22.66;21.38;22.58;23.75;28.37;19.21;20.76;20.32;19.91;18.75;21.96;19.94;25.25;44.57;44.74;44.59;44.23;30.18;42.72;31.11;38.99;36.87;35.92;40.86;32.56;37.85;29.52;45.45;46.05;45.82;45.27;44.33;51.45;62.25;82.25;56.45;36.02;35.21;34.66;33.01;35.49;30.36;36.83;40.78;32.6;29.92;27.22;26.98;26.79;21.53;30.3;23.39;25.64;26.09;24.06;15.73;27.66;29.55;21.29;28.11;17.44;31.96;22.16;26.03;27.39;29.51;32.24;29.05;29.49;27.35;28.36;27.48;27.7;39.15;27.7;26.82;26.81;25.22;24.73;26.24;23.42;26.44;26.24;19.56;23.66;22.35;22.36;20.6;24.61;29.3;17.32;20.94;21.66;22.44;23.4;31.16;25.12;28.64;28.46;29.04;24.05;24.48;23.89;24.85;20.39;19.31;19.19;22.53;25.33;30.61;32.2;19.41;22.11;21.28;20.83;21.14;16.53;17.87;33.75;19.09;18.98;17.76;18.79;18.5;17.88;11.09;20.91;18.2;19.85;20.07;18.12;19.43;24.35;20.14;10.81;19.59;20.34;21.29;20.56;22.91;23.35;19.27;20.32;20.01;19.7;17.81;17.15;17.82;14.72;15.79;20.22;19.74;19.92;22.0;15.65;30.42;48.88;34.34;33.35;20.74;22.52;24.41;24.91;23.52;19.75;16.86;21.84;34.5;16.71;22.53;29.36;29.44;29.64;30.24;28.31;23.23;28.13;20.08;37.82;39.98;40.24;41.09;37.02;40.48;29.81;41.74;39.63;26.31;32.13;34.05;27.91;28.02;30.29;28.39;23.43;27.96;30.91;20.67;41.07;16.37;15.99;29.18;29.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;1;2;2 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;1;2;2 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;1;2;2 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1ZGN_A:ASP.94-.;1ZGN_A:GLY.95-.;1ZGN_A:GLU.97-.;1ZGN_A:ASP.98-.;1ZGN_A:LYS.102-.;1ZGN_B:TYR.7-.;1ZGN_B:PHE.8-.;1ZGN_B:VAL.10-.;1ZGN_B:ARG.11-.;1ZGN_B:GLY.12-.;1ZGN_B:ARG.13-.;1ZGN_B:CYS.14-.;1ZGN_B:LEU.17-.;1ZGN_B:TRP.38-.;1ZGN_B:GLN.39-.;1ZGN_B:LYS.44-.;1ZGN_B:CYS.47-.;1ZGN_B:TYR.49-.;1ZGN_B:GLY.50-.;1ZGN_B:GLN.51-.;1ZGN_B:LEU.52-.;1ZGN_B:PRO.53-.;1ZGN_B:LYS.54-.;1ZGN_B:TYR.63-.;1ZGN_B:GLN.64-.;1ZGN_B:SER.65-.;1ZGN_B:ASN.66-.;1ZGN_B:THR.67-.;1ZGN_B:ILE.68-.;1ZGN_B:GLU.97-.;1ZGN_B:ARG.100-.;1ZGN_B:ILE.104-.;1ZGN_B:TYR.108-.;1ZGN_B:ASN.204-.;1ZGN_H:FE..-.;1ZGN_K:NO..-.;1ZGN_L:NO..-. 5.0 0.0 0.0 0.0 0.0 False False J . 4.0 20.0 20.0 0.0 False 24.65;37.11;33.34;27.95;22.67;24.72;38.24;31.5;35.93;27.24;35.44;32.32;32.38;36.2;39.82;41.81;43.78;28.62;36.71;39.23 24.649999618530273;37.1099967956543;33.34000015258789;27.94999885559082;22.670000076293945;24.720001220703125;38.2400016784668;31.5;35.93000030517578;27.240001678466797;35.44000244140625;32.31999969482422;32.380001068115234;36.20000076293945;39.81999969482422;41.80999755859375;43.78000259399414;28.6200008392334;36.709999084472656;39.22999954223633 24.349998474121094;24.610000610351562;24.075000762939453;23.21000099182129;23.954999923706055;26.240001678466797;26.165000915527344;27.41499900817871;27.84000015258789;27.549999237060547;28.35999870300293;29.03499984741211;28.820000648498535;27.700000762939453;27.030000686645508;29.1850004196167;30.269999504089355;30.269999504089355;32.31999969482422;31.110000610351562 False 20.0 20.0 0.0 0.2219600677490234 1.4191205501556396 2.1 0.244 0.182 6.91 0.73 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 90.08 1.44 3576.0 1.424261761632207 29.6509005078 27.57999992370605 2.1 2.1 ? 1ZGN True 0.062 False False 1ZGN_GSH_J 1zgn 2005-04-21 dimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.1 1zgn__1__1.B__1.H_1.J_1.K_1.L 1zgn 1 ion 46 17 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H;1.J;1.K;1.L B;B;B;B 2;4;5;5 1zgn__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 13.69105;14.988900000000001;5.474300000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 18 12 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.L;1.N;1.K;1.H B;B;B;B 5;6;5;2 1.B_66_64;1.B_51_49;1.B_13_11;1.B_44_42;1.B_64_62;1.B_65_63;1.B_52_50 1.A_94_92;1.A_98_96;1.B_7_5;1.B_8_6;1.B_13_11;1.B_38_36;1.B_44_42;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_63_61;1.B_64_62;1.B_65_63;1.B_66_64;1.B_97_95;1.B_104_102;1.B_108_106 14.0 1.29 18.0 0.97 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '285', '285'] ['63.64', '43.56', '139.94', '140.74'] ['24.67', '25.90', '60.41', '59.97'] ['13.05', '7.40', '0.42', '0.36'] ['0.00', '4.26', '4.91', '4.56'] ['-145.13', '88.16', '-179.81', '0.09'] ['CA1,N1', 'CG1,CD1', 'CB2,CA2'] ['165', '2693', '34'] ['1.48', '1.51', '1.53'] ['0.05', '0.02', '0.01'] ['0.00', '0.00', '0.00'] ['-2.13', '2.19', '2.37'] ['1.37', '1.55', '1.55'] Fail GSH -1716397 313 4G19__F__GSH 0.941 0.137 25.42 1.0 20.0 1.0 A 302.0 F 3.0 . True 0.106;0.08;0.097;0.113;0.094;0.105;0.105;0.097;0.102;0.11;0.101;0.107;0.123;0.095;0.093;0.085;0.101;0.126;0.11;0.103;0.156;0.366;0.115;0.148;0.095;0.098;0.121;0.098;0.084;0.105;0.111;0.088;0.102;0.107;0.153;0.087;0.1;0.111;0.111;0.081;0.099;0.114;0.115;0.116;0.103 -0.247;-0.799;-0.637;-0.027;-0.48;-0.231;-0.381;-0.416;-0.279;-0.711;-0.555;-0.337;-0.451;-0.48;-0.441;-0.723;-0.555;0.184;-0.276;-0.305;-0.003;4.556;-0.152;0.641;-0.453;-0.615;0.049;-0.518;-0.981;-0.419;-0.19;-0.522;-0.262;-0.432;0.888;-0.688;-0.36;-0.142;-0.192;-0.712;-0.715;-0.078;-0.417;0.041;nan 0.968;0.983;0.968;0.967;0.978;0.973;0.972;0.977;0.978;0.978;0.977;0.948;0.968;0.981;0.975;0.966;0.964;0.98;0.951;0.967;0.878;0.872;0.946;0.96;0.978;0.976;0.977;0.986;0.972;0.982;0.974;0.99;0.981;0.975;0.902;0.972;0.988;0.971;0.972;0.991;0.972;0.977;0.991;0.978;0.93 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.3;16.14;18.86;14.91;19.37;22.78;24.19;25.08;23.02;25.8;32.96;31.48;17.16;19.71;18.38;18.41;15.38;19.01;18.69;16.75;17.81;18.03;14.56;17.52;21.49;18.74;14.32;13.38;15.46;13.98;15.58;15.67;14.34;13.75;12.98;13.83;13.78;14.71;14.54;12.61;14.54;14.92;11.94;13.91;15.27;12.73;15.41;14.87;14.44;13.0;16.56;15.48;12.77;16.09;14.02;14.21;17.55;18.75;13.94;15.99;21.04;20.08;17.24;17.35;13.62;15.13;15.1;17.88;14.14;13.77;14.43;12.92;13.54;15.48;16.48;19.23;17.49;17.74;16.38;16.3;15.55;15.26;13.81;17.05;12.91;13.38;12.99;13.35;12.87;13.78;13.64;12.5;15.97;12.53;14.59;16.63;15.25;15.62;14.39;14.41;13.79;17.09;20.95;18.89;19.53;16.95;15.51;21.02;21.63;18.14;18.18;18.39;17.83;19.7;29.32;21.53;20.64;16.93;20.03;21.34;19.46;17.42;17.72;18.19;13.89;20.67;20.2;19.13;19.68;21.52;17.12;18.36;20.01;23.37;20.96;19.31;17.97;21.02;27.3;21.21;21.81;22.17;22.38;22.22;20.43;20.49;25.18;23.51;20.46;18.69;19.16;15.4;22.91;24.19;30.01;20.43;28.21;24.15;29.48;30.42;26.96;25.25;28.0;23.7;26.2;29.37;29.09;28.82;30.26;25.0;17.34;35.0;40.41;48.98;36.78;35.74;42.96;54.06;51.73;54.36;64.22;68.68;69.41;71.04;71.07;73.48;61.83;34.87;32.5;30.41;27.41;33.67;36.64;39.19;38.28;35.78;35.58;24.48;19.94;28.92;20.0;26.29;27.2;28.73;31.4;29.92;34.34;32.83;33.78;17.56;18.56;19.57;18.16;21.41;18.41;16.13;15.18;17.01;16.35;15.17;17.31;21.22;13.76;17.32;15.95;14.09;17.04;16.72;14.99;16.33;14.75;17.88;18.39;19.74;17.59;19.15;22.85;17.01;17.74;20.13;21.73;17.64;23.06;27.43;28.0;25.09;37.06;17.17;16.54;19.17;16.01;20.62;25.73;26.5;31.94;17.11;11.54;16.04;12.63;14.57;17.08;12.69;17.1;15.51;14.17;15.55;13.66;19.87;14.9;14.16;15.57;14.42;11.77;12.4;14.86;14.02;12.22;14.77;17.19;16.0;22.69;21.63;22.8;29.78;35.27;26.57;21.65;29.31;34.41;30.34;28.29;26.27;30.32;16.27;17.41;15.7;15.97;16.13;17.0;15.52;15.94;16.23;22.49;18.6;17.41;18.07;15.74;16.94;16.19;16.21;19.09;18.49;14.71;11.54;13.87;21.24;22.56;25.03;19.28;24.99;20.47;25.2;24.62;12.0;13.71;18.23;15.52;10.91;19.84;16.1;15.16;19.22;16.32;16.19;17.22;15.16;17.43;16.72;15.97;16.26;18.77;13.24;16.89;20.41;23.27;15.19;14.51;17.92;17.76;19.99;18.36;22.18;13.32;12.4;15.83;13.58;13.82;11.67;14.35;16.04;15.57;12.38;16.15;15.41;14.22;14.52;14.33;11.7;13.61;14.12;16.76;15.58;14.51;12.6;13.58;16.76;14.27;14.64;16.75;15.21;14.74;12.18;12.1;14.24;12.27;15.79;16.0;36.39;37.21;30.24;36.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;9;8;10;13;8;9;9;6;8;8;10;8;11;13;8;9;8;8;10;9;7;6;6;9;15;12;8;13;12;8;12;13;10;15;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;7;10;12;7;8;7;7;9;8;6;5;5;8;14;11;7;12;11;7;11;12;9;14;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;7;10;12;7;8;7;7;9;8;6;5;5;8;14;11;7;12;11;7;11;12;9;14;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G19_A:TYR.8-.;4G19_A:ASP.9-.;4G19_A:ILE.10-.;4G19_A:TRP.21-.;4G19_A:SER.22-.;4G19_A:PRO.23-.;4G19_A:ASN.24-.;4G19_A:THR.25-.;4G19_A:TRP.26-.;4G19_A:LYS.27-.;4G19_A:ILE.28-.;4G19_A:VAL.44-.;4G19_A:GLU.45-.;4G19_A:TYR.46-.;4G19_A:PRO.47-.;4G19_A:ASP.48-.;4G19_A:ILE.49-.;4G19_A:ALA.50-.;4G19_A:VAL.53-.;4G19_A:THR.61-.;4G19_A:GLU.62-.;4G19_A:THR.64-.;4G19_A:HIS.70-.;4G19_A:TYR.71-.;4G19_A:THR.72-.;4G19_A:LEU.73-.;4G19_A:PRO.74-.;4G19_A:VAL.75-.;4G19_A:GLU.86-.;4G19_A:ASP.87-.;4G19_A:SER.88-.;4G19_A:ALA.89-.;4G19_A:ALA.90-.;4G19_A:ILE.91-.;4G19_A:TRP.122-.;4G19_A:PHE.130-.;4G19_A:THR.137-.;4G19_A:TYR.148-.;4G19_A:PHE.149-.;4G19_A:THR.152-.;4G19_A:ARG.153-.;4G19_A:TYR.204-.;4G19_A:GLN.208-.;4G19_A:TRP.215-.;4G19_E:ACT..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 28.29;30.07;25.56;26.77;18.08;24.24;20.43;28.54;24.89;23.36;25.03;20.87;17.92;24.82;31.22;25.7;25.95;27.66;34.58;24.5 28.290000915527344;30.06999969482422;25.559999465942383;26.770000457763672;18.079999923706055;24.240001678466797;20.43000030517578;28.540000915527344;24.889999389648438;23.35999870300293;25.030000686645508;20.869998931884766;17.920000076293945;24.81999969482422;31.220001220703125;25.700000762939453;25.94999885559082;27.65999984741211;34.58000183105469;24.5 20.6200008392334;20.039999961853027;17.8799991607666;17.18000030517578;17.344999313354492;20.744999885559082;19.170000076293945;19.835000038146973;21.225000381469727;18.625;18.690000534057617;20.315000534057617;20.200000762939453;18.030000686645508;17.27500057220459;20.954999923706055;20.579999923706055;20.469999313354492;20.479999542236328;20.015000343322754 False 20.0 20.0 0.0 0.4294719696044922 4.437340497970581 2.0 0.2205 0.1766 1.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 2.2 8955.0 0.8834687350762596 25.246320820990064 22.35499858856201 2.0 2.0 4.7 4G19 True 0.0438999999999999 False True 4G19_GSH_F 4g19 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.0 4g19__1__1.A__1.E_1.F 4g19 1 holo 35 21 1.A A 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.A A 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.E;1.F A;A 2;3 4g19__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -20.841450000000002;59.483999999999995;128.87120000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True False 10 25 17 1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_24_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_24_type:hydrophobic_contacts;1.A_153_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_153_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_148_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_72_type:hydrophobic_contacts;1.A_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_70_type:water_bridges__donortype:Nam__acceptortype:Nar__protisdon:False;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.A A 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.E;1.V A;A 2;5 1.A_88_86;1.A_73_71;1.A_89_87;1.A_72_70;1.A_24_22;1.A_153_151;1.A_87_85;1.A_27_25;1.A_70_68;1.A_148_146 1.A_10_8;1.A_21_19;1.A_22_20;1.A_23_21;1.A_24_22;1.A_25_23;1.A_27_25;1.A_46_44;1.A_49_47;1.A_61_59;1.A_62_60;1.A_70_68;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_86_84;1.A_87_85;1.A_88_86;1.A_89_87;1.A_91_89;1.A_148_146;1.A_152_150;1.A_153_151;1.A_204_202 15.0 3.02 18.0 1.45 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['76.62'] ['38.38'] ['6.61'] ['2.59'] ['158.60'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.95', '8.59'] ['1.41', '1.40'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,CA3'] ['639', '34', '34', '655', '303'] ['113.38', '111.28', '114.19', '121.37', '112.74'] ['3.41', '1.43', '1.12', '2.48', '3.47'] ['0.04', '1.20', '0.65', '0.05', '0.06'] ['2.01', '-2.52', '-2.19', '-2.06', '2.26'] ['120.24', '107.70', '111.74', '116.28', '120.60'] Pass GSH -1716399 315 4G19__K__GSH 0.931 0.158 31.05 1.0 20.0 1.0 B 302.0 K 3.0 . True 0.098;0.1;0.092;0.109;0.092;0.077;0.089;0.076;0.097;0.104;0.103;0.121;0.108;0.118;0.117;0.12;0.118;0.103;0.112;0.085;0.193;0.251;0.129;0.143;0.16;0.088;0.095;0.087;0.089;0.092;0.106;0.104;0.096;0.081;0.087;0.106;0.102;0.127;0.113;0.089;0.091;0.096;0.097;0.091;0.145 -0.416;-0.495;-0.74;-0.119;-0.515;-0.722;-0.635;-0.804;-0.394;-0.793;-0.514;-0.054;-0.655;0.006;-0.021;-0.19;-0.207;-0.243;-0.236;-0.638;0.5;2.431;-0.053;0.317;0.894;-0.582;-0.675;-0.546;-0.7;-0.872;-0.403;-0.309;-0.374;-0.652;-0.842;-0.295;-0.323;0.197;-0.151;-0.564;-0.833;-0.459;-0.684;-0.531;nan 0.971;0.978;0.963;0.979;0.984;0.972;0.983;0.98;0.971;0.972;0.979;0.941;0.96;0.958;0.959;0.965;0.951;0.974;0.953;0.956;0.895;0.892;0.946;0.947;0.954;0.967;0.971;0.971;0.974;0.966;0.958;0.976;0.969;0.986;0.979;0.976;0.961;0.941;0.959;0.974;0.964;0.979;0.978;0.97;0.841 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.62;20.04;23.02;19.78;19.51;23.81;26.45;23.67;27.94;25.96;27.77;27.96;24.78;21.69;24.49;25.22;22.89;23.81;19.63;19.12;20.92;22.1;22.39;21.18;26.49;20.52;21.97;19.25;20.22;22.26;21.79;18.44;22.39;23.33;21.93;18.1;21.55;22.39;18.77;17.18;16.01;21.54;17.98;18.28;17.69;15.58;18.69;21.06;17.99;18.02;21.12;19.3;14.62;18.09;15.91;15.9;17.35;15.05;16.99;18.77;22.7;23.81;27.47;15.6;18.72;19.42;15.22;19.53;17.75;14.58;16.84;18.26;15.99;15.47;16.94;19.52;18.41;16.04;17.84;16.23;20.19;16.52;22.51;22.32;15.75;14.26;17.83;17.23;15.61;16.68;15.77;13.95;16.75;14.99;13.89;14.71;15.54;16.42;18.85;17.77;17.15;25.88;26.58;31.61;25.87;23.18;22.67;27.67;25.62;27.33;22.78;21.04;32.15;33.76;30.5;32.93;32.43;25.61;21.65;25.13;23.71;23.76;23.73;26.88;20.2;23.04;21.96;20.16;24.38;25.07;27.41;26.33;27.14;21.75;28.63;26.61;25.06;26.6;29.36;27.13;26.81;26.0;23.74;25.01;25.7;27.52;27.73;26.83;24.04;24.71;22.11;24.67;24.2;25.08;27.3;31.9;26.62;27.9;29.95;30.13;29.44;27.54;25.48;24.92;20.22;20.55;24.86;28.54;25.53;21.52;22.72;27.69;35.99;35.86;33.07;32.8;36.41;51.06;53.82;38.61;47.39;49.86;46.34;45.48;46.79;50.27;49.92;42.65;39.06;40.2;36.08;37.5;37.36;41.78;36.83;29.64;34.59;28.75;24.89;36.27;34.23;44.15;36.52;38.9;40.11;26.64;24.88;27.0;22.43;23.77;27.82;27.61;27.16;28.83;33.49;30.01;37.7;24.36;21.25;23.11;20.33;27.73;22.34;20.9;21.76;19.09;20.97;19.75;18.46;21.08;17.22;18.51;19.95;18.09;16.57;16.83;13.78;17.33;16.92;16.38;20.1;16.52;18.12;21.47;25.08;15.27;22.55;16.04;21.38;19.24;26.05;27.65;24.33;28.02;34.38;21.59;19.95;18.82;19.92;21.04;32.55;28.55;26.78;19.03;19.32;18.26;18.38;17.89;19.88;16.3;17.93;18.09;18.83;14.18;20.25;22.09;18.52;20.34;19.26;16.69;20.33;18.59;17.62;17.6;18.82;13.08;16.62;16.04;18.94;21.35;22.28;18.95;19.46;21.92;22.38;25.96;22.22;24.2;21.85;22.97;21.61;26.11;23.94;21.72;21.01;22.72;24.4;25.65;26.41;25.81;23.06;26.23;28.71;27.12;27.02;32.25;29.53;24.82;23.72;21.71;26.69;24.02;22.56;23.03;27.06;26.57;28.36;26.21;27.02;29.28;31.61;31.76;35.35;27.9;28.13;27.95;32.26;31.73;33.98;28.75;23.77;24.63;28.88;32.02;20.61;26.62;17.56;13.48;14.39;14.73;14.3;13.25;13.66;15.99;18.52;13.03;14.35;16.2;13.66;14.59;15.02;14.27;13.43;14.41;19.89;16.59;17.85;15.97;19.5;24.03;18.28;14.66;19.18;21.91;14.61;17.7;16.29;15.78;16.41;18.52;17.98;41.39;39.65;33.5;31.83 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;9;8;10;13;8;9;9;6;8;8;10;8;9;11;13;8;9;8;8;10;9;7;6;6;9;12;8;13;12;8;12;13;10;15;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;7;8;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;12;9;14;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;7;8;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;12;9;14;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G19_B:TYR.8-.;4G19_B:ASP.9-.;4G19_B:ILE.10-.;4G19_B:TRP.21-.;4G19_B:SER.22-.;4G19_B:PRO.23-.;4G19_B:ASN.24-.;4G19_B:THR.25-.;4G19_B:TRP.26-.;4G19_B:LYS.27-.;4G19_B:ILE.28-.;4G19_B:VAL.44-.;4G19_B:GLU.45-.;4G19_B:TYR.46-.;4G19_B:PRO.47-.;4G19_B:ASP.48-.;4G19_B:ILE.49-.;4G19_B:ALA.50-.;4G19_B:VAL.53-.;4G19_B:THR.61-.;4G19_B:GLU.62-.;4G19_B:THR.64-.;4G19_B:ASP.69-.;4G19_B:HIS.70-.;4G19_B:TYR.71-.;4G19_B:THR.72-.;4G19_B:LEU.73-.;4G19_B:PRO.74-.;4G19_B:VAL.75-.;4G19_B:GLU.86-.;4G19_B:ASP.87-.;4G19_B:SER.88-.;4G19_B:ALA.89-.;4G19_B:ALA.90-.;4G19_B:ILE.91-.;4G19_B:PHE.130-.;4G19_B:THR.137-.;4G19_B:TYR.148-.;4G19_B:PHE.149-.;4G19_B:THR.152-.;4G19_B:ARG.153-.;4G19_B:TYR.204-.;4G19_B:GLN.208-.;4G19_B:TRP.215-.;4G19_J:ACT..-. 0.0 0.0 1.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 27.48;27.19;27.69;25.96;26.91;30.82;30.35;33.08;32.99;27.66;34.5;34.53;24.94;31.32;35.68;37.68;31.84;35.75;25.5;39.15 27.479999542236328;27.190000534057617;27.690000534057617;25.959999084472656;26.90999984741211;30.81999969482422;30.349998474121094;33.08000183105469;32.9900016784668;27.65999984741211;34.5;34.529998779296875;24.940000534057617;31.31999969482422;35.68000030517578;37.68000030517578;31.84000015258789;35.75;25.5;39.14999771118164 23.809999465942383;22.71000099182129;20.969999313354492;20.235000610351562;20.25;24.119998931884766;22.71000099182129;24.084999084472656;25.959999084472656;22.690000534057617;23.075000762939453;24.795000076293945;24.200000762939453;22.03499984741211;21.395000457763672;26.489999771118164;26.270000457763672;26.489999771118164;26.670000076293945;26.61500072479248 False 20.0 20.0 0.0 0.4126865863800049 4.437340497970581 2.0 0.2205 0.1766 1.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 2.2 8955.0 0.8834687350762596 25.246320820990064 22.35499858856201 2.0 2.0 4.7 4G19 True 0.0438999999999999 False True 4G19_GSH_K 4g19 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.0 4g19__1__1.B__1.J_1.K 4g19 1 holo 35 18 1.B B 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.B B 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.J;1.K B;B 2;3 4g19__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 -25.01985;48.511700000000005;89.67609999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True False 9 25 16 1.B_71_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_24_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_24_type:hydrophobic_contacts;1.B_153_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_153_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_27_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_27_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.B_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:Nar__protisdon:False;1.B_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.B B 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.W;1.J B;B 5;2 1.B_88_86;1.B_73_71;1.B_89_87;1.B_71_69;1.B_24_22;1.B_153_151;1.B_27_25;1.B_87_85;1.B_70_68 1.B_10_8;1.B_21_19;1.B_22_20;1.B_23_21;1.B_24_22;1.B_25_23;1.B_27_25;1.B_46_44;1.B_49_47;1.B_61_59;1.B_62_60;1.B_70_68;1.B_71_69;1.B_72_70;1.B_73_71;1.B_74_72;1.B_86_84;1.B_87_85;1.B_88_86;1.B_89_87;1.B_148_146;1.B_149_147;1.B_152_150;1.B_153_151;1.B_204_202 15.0 3.03 18.0 1.49 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['99.72', '108.51'] ['43.76', '41.54'] ['4.54', '0.82'] ['3.64', '4.43'] ['139.69', '-39.45'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.08', '8.65'] ['1.41', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '34', '303', '9832'] ['113.38', '124.09', '111.28', '114.19', '112.74', '123.30'] ['3.41', '2.27', '1.43', '1.12', '3.47', '2.49'] ['0.06', '0.01', '1.35', '1.79', '0.01', '0.01'] ['2.04', '-2.00', '-2.62', '-4.36', '2.07', '-2.15'] ['120.33', '119.55', '107.55', '109.30', '119.93', '117.93'] Pass GSH -1716401 317 4G19__O__GSH 0.92 0.159 32.48 1.0 20.0 1.0 C 302.0 O 3.0 . True 0.097;0.094;0.143;0.167;0.122;0.093;0.098;0.094;0.093;0.086;0.086;0.14;0.173;0.164;0.146;0.191;0.207;0.122;0.162;0.139;0.107;0.185;0.194;0.151;0.116;0.121;0.113;0.081;0.099;0.074;0.092;0.107;0.087;0.101;0.097;0.153;0.133;0.148;0.096;0.135;0.156;0.112;0.099;0.108;0.219 -0.438;-0.586;0.305;1.208;-0.002;-0.441;-0.492;-0.471;-0.485;-1.04;-0.863;0.329;0.228;0.979;0.487;0.89;1.617;0.11;0.772;0.364;-0.231;0.391;1.171;0.704;-0.065;-0.151;-0.091;-0.861;-0.777;-0.89;-0.515;-0.169;-0.541;-0.555;-0.481;0.619;0.323;0.572;-0.434;-0.183;-0.081;-0.121;-0.654;-0.142;nan 0.962;0.952;0.913;0.942;0.967;0.97;0.976;0.975;0.97;0.983;0.982;0.892;0.907;0.892;0.94;0.919;0.935;0.959;0.901;0.953;0.94;0.884;0.929;0.944;0.971;0.945;0.963;0.971;0.967;0.966;0.988;0.985;0.985;0.972;0.968;0.933;0.935;0.923;0.941;0.959;0.938;0.967;0.982;0.946;0.879 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.96;27.69;29.19;23.76;23.86;32.32;28.12;28.67;29.99;30.36;37.31;35.81;24.48;23.7;27.18;23.95;25.67;24.49;24.39;26.41;27.25;22.22;24.35;24.33;26.53;26.84;28.33;28.34;24.73;26.62;22.35;21.54;25.52;19.86;19.54;24.53;21.35;24.97;21.91;27.78;19.69;18.16;17.69;21.83;21.66;20.22;23.71;21.02;20.52;18.24;20.67;20.29;20.6;20.17;21.17;15.09;18.47;19.57;18.4;18.93;24.09;26.29;25.56;18.36;17.22;19.84;18.0;15.52;21.22;17.83;17.05;21.2;17.55;15.37;20.17;24.58;18.94;20.04;23.02;19.24;24.13;23.77;23.91;23.28;14.97;16.82;19.04;15.87;15.71;15.7;17.27;16.86;18.5;17.6;15.87;19.96;18.44;18.04;17.74;14.64;15.61;27.79;26.96;34.67;28.54;24.68;28.54;30.86;26.64;26.74;28.6;26.36;27.12;30.79;42.75;33.37;45.33;31.68;28.35;34.69;32.42;27.03;23.42;28.74;28.41;24.81;28.56;27.6;31.17;31.24;31.17;33.23;31.09;32.83;32.27;30.68;30.36;32.32;35.44;28.04;26.6;25.6;34.87;30.28;32.34;24.8;24.2;31.39;27.91;24.31;27.27;25.64;29.35;29.83;38.56;37.02;35.93;36.85;42.11;40.13;40.79;37.39;36.73;33.58;38.62;36.49;34.84;32.51;39.75;38.8;36.41;27.67;30.32;38.0;33.85;29.79;36.13;26.75;42.0;44.7;50.95;43.57;46.72;47.33;61.44;60.56;62.2;48.08;37.64;37.87;35.8;42.53;48.63;50.99;45.73;42.0;49.04;35.73;29.72;33.8;28.17;33.41;36.48;33.78;42.64;38.47;38.26;42.51;44.35;30.91;21.95;21.53;19.64;29.19;22.15;28.81;21.95;20.88;22.02;21.29;21.69;23.73;20.11;20.39;21.49;19.3;19.85;21.77;16.57;17.67;16.78;19.81;20.79;17.39;19.9;23.65;25.44;25.85;19.18;18.35;23.26;21.9;26.47;28.85;32.72;35.69;39.52;21.78;19.23;19.82;16.1;19.99;27.18;27.84;32.65;16.94;17.82;15.83;15.87;14.61;19.37;16.27;14.05;18.16;16.33;15.02;16.95;18.07;17.48;19.65;20.0;16.69;19.15;14.29;16.63;16.43;18.88;16.82;21.33;21.14;21.67;22.03;21.18;19.33;23.88;22.37;25.57;25.39;30.57;28.2;26.39;29.67;32.14;31.99;27.49;22.0;25.77;31.83;35.51;32.67;31.5;37.23;33.13;33.63;34.92;33.28;36.82;39.76;40.84;32.46;34.21;34.93;29.37;28.82;27.23;30.42;30.23;31.31;32.25;30.76;34.09;37.23;37.53;36.81;38.41;33.27;37.95;36.47;37.13;41.31;41.67;30.6;34.79;31.88;38.73;34.66;30.47;30.94;45.41;46.33;44.68;40.77;40.22;45.75;45.67;46.66;54.81;11.41;11.41;11.36;12.77;11.67;14.75;15.63;17.21;16.27;14.96;18.06;17.99;12.58;13.31;16.99;12.95;10.82;15.59;18.14;18.41;13.68;17.57;23.05;24.51;28.57;17.84;18.88;22.49;17.48;19.27;19.04;23.73;24.51;19.81;20.32;44.73;47.28;49.36;39.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;C;.;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;9;8;10;13;8;9;9;6;8;8;8;10;11;13;8;9;8;8;10;9;7;6;6;9;12;8;13;12;8;12;10;13;10;15;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;7;9;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;9;12;9;14;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;7;9;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;9;12;9;14;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G19_C:TYR.8-.;4G19_C:ASP.9-.;4G19_C:ILE.10-.;4G19_C:TRP.21-.;4G19_C:SER.22-.;4G19_C:PRO.23-.;4G19_C:ASN.24-.;4G19_C:THR.25-.;4G19_C:TRP.26-.;4G19_C:LYS.27-.;4G19_C:ILE.28-.;4G19_C:VAL.44-.;4G19_C:GLU.45-.;4G19_C:TYR.46-.;4G19_C:PRO.47-.;4G19_C:ASP.48-.;4G19_C:ILE.49-.;4G19_C:ALA.50-.;4G19_C:VAL.53-.;4G19_C:PRO.60-.;4G19_C:THR.61-.;4G19_C:GLU.62-.;4G19_C:HIS.70-.;4G19_C:TYR.71-.;4G19_C:THR.72-.;4G19_C:LEU.73-.;4G19_C:PRO.74-.;4G19_C:VAL.75-.;4G19_C:GLU.86-.;4G19_C:ASP.87-.;4G19_C:SER.88-.;4G19_C:ALA.89-.;4G19_C:ALA.90-.;4G19_C:ILE.91-.;4G19_C:PHE.130-.;4G19_C:THR.137-.;4G19_C:TYR.148-.;4G19_C:PHE.149-.;4G19_C:THR.152-.;4G19_C:ARG.153-.;4G19_C:LYS.156-.;4G19_C:TYR.204-.;4G19_C:GLN.208-.;4G19_C:TRP.215-.;4G19_N:ACT..-. 0.0 0.0 1.0 0.0 0.0 False False O . 3.0 20.0 20.0 0.0 False 35.11;35.22;28.26;32.09;22.92;26.55;23.59;34.52;34.64;30.63;31.69;33.02;32.1;26.74;36.71;38.22;35.51;42.59;35.5;33.99 35.1099967956543;35.220001220703125;28.260000228881836;32.09000015258789;22.920000076293945;26.549999237060547;23.59000015258789;34.52000045776367;34.63999938964844;30.630001068115234;31.690000534057617;33.02000045776367;32.099998474121094;26.740001678466797;36.709999084472656;38.220001220703125;35.5099983215332;42.59000015258789;35.5;33.9900016784668 26.20500087738037;26.1200008392334;21.530000686645508;20.984999656677246;21.329999923706055;27.18000030517578;25.829999923706055;26.645000457763672;30.130000114440918;26.0600004196167;27.15000057220459;28.740001678466797;28.21500015258789;24.969999313354492;23.829999923706055;30.770000457763672;31.690000534057617;32.099998474121094;32.34000015258789;33.07499885559082 False 20.0 20.0 0.0 0.4263079166412353 4.437340497970581 2.0 0.2205 0.1766 1.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 2.2 8955.0 0.8834687350762596 25.246320820990064 22.35499858856201 2.0 2.0 4.7 4G19 True 0.0438999999999999 False True 4G19_GSH_O 4g19 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.0 4g19__2__1.C__1.N_1.O 4g19 2 holo 34 17 1.C C 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.C C 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.N;1.O C;C 2;3 4g19__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 21.076150000000002;48.12405;59.77815 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True False 8 24 16 1.C_73_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_24_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_24_type:hydrophobic_contacts;1.C_153_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_153_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_27_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_70_type:water_bridges__donortype:Nam__acceptortype:Nar__protisdon:False;1.C_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.C C 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.X;1.N C;C 5;2 1.C_88_86;1.C_73_71;1.C_89_87;1.C_24_22;1.C_153_151;1.C_27_25;1.C_87_85;1.C_70_68 1.C_10_8;1.C_21_19;1.C_22_20;1.C_23_21;1.C_24_22;1.C_25_23;1.C_27_25;1.C_46_44;1.C_49_47;1.C_61_59;1.C_62_60;1.C_70_68;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_86_84;1.C_87_85;1.C_88_86;1.C_89_87;1.C_148_146;1.C_152_150;1.C_153_151;1.C_204_202 15.0 3.05 18.0 1.09 23.0 ['O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1'] ['677', '367'] ['46.23', '64.85'] ['33.70', '37.38'] ['0.33', '1.14'] ['4.14', '4.90'] ['135.48', '156.72'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.95', '8.81'] ['1.41', '1.40'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.00', '0.39'] ['-2.23', '2.36'] ['119.02', '120.94'] Pass GSH -1716403 319 4G19__R__GSH 0.941 0.132 25.69 1.0 20.0 1.0 D 303.0 R 3.0 . True 0.096;0.076;0.085;0.118;0.094;0.102;0.117;0.088;0.102;0.107;0.088;0.091;0.104;0.106;0.1;0.098;0.112;0.092;0.114;0.08;0.162;0.131;0.097;0.115;0.12;0.09;0.09;0.12;0.121;0.098;0.104;0.103;0.081;0.115;0.078;0.092;0.095;0.098;0.083;0.111;0.099;0.113;0.165 -0.459;-0.86;-0.883;0.087;-0.48;-0.284;-0.19;-0.582;-0.279;-0.752;-0.822;-0.659;-0.709;-0.247;-0.319;-0.525;-0.33;-0.448;-0.196;-0.73;0.079;0.116;-0.438;-0.083;-0.171;-0.494;-0.679;-0.492;-0.175;-0.412;-0.225;-0.243;-0.965;-0.11;-0.767;-0.543;-0.523;-0.397;-0.951;-0.142;-0.654;-0.027;nan 0.974;0.983;0.975;0.965;0.985;0.983;0.976;0.983;0.98;0.984;0.986;0.95;0.966;0.973;0.975;0.981;0.973;0.983;0.974;0.975;0.911;0.968;0.974;0.975;0.972;0.981;0.982;0.955;0.964;0.986;0.977;0.981;0.981;0.96;0.981;0.982;0.975;0.95;0.971;0.976;0.978;0.977;0.815 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.67;16.45;14.26;12.4;13.55;16.48;20.19;19.59;15.97;23.44;22.09;26.86;15.06;14.2;16.82;15.15;11.6;14.94;13.76;15.88;11.93;12.63;13.46;13.82;11.23;15.05;13.99;14.1;14.0;14.53;15.37;14.54;13.27;13.14;10.99;12.2;10.96;12.85;13.08;13.47;10.27;13.14;12.65;12.2;13.97;16.05;15.16;14.12;11.93;14.92;14.9;14.91;14.3;15.82;12.16;14.22;14.6;13.36;13.57;13.14;18.61;20.09;14.67;11.04;13.72;13.9;12.7;14.62;11.02;12.55;10.71;12.84;12.43;13.51;11.65;14.47;14.2;14.02;14.32;14.56;13.5;15.83;14.6;13.68;12.12;13.83;10.55;10.98;11.83;13.59;12.93;11.8;16.67;12.62;11.22;14.9;13.95;10.66;14.26;11.98;14.55;15.33;13.88;17.93;17.74;13.9;14.64;16.23;15.44;14.33;15.67;15.41;16.42;19.68;28.91;21.31;23.93;14.42;13.16;14.58;16.98;15.01;16.48;19.04;15.78;18.54;14.83;16.76;19.47;16.21;15.23;16.27;15.21;18.97;19.38;18.39;15.35;15.56;18.52;18.53;14.37;20.4;18.22;14.53;15.87;14.15;20.21;17.43;16.14;14.9;16.43;15.83;15.37;19.59;20.78;19.07;16.56;19.57;20.99;27.4;24.74;20.22;19.33;18.88;22.05;26.33;30.26;29.8;26.13;25.85;17.81;27.69;35.36;39.65;35.8;39.08;38.46;56.43;53.0;53.11;27.29;29.92;22.39;21.87;31.41;32.32;36.24;33.9;34.03;31.49;22.06;19.6;22.24;17.08;21.16;19.18;19.98;19.26;23.06;26.63;24.98;22.35;14.61;14.45;16.39;13.95;19.23;16.67;15.72;12.09;12.88;16.33;16.39;12.57;13.43;10.64;16.86;13.67;13.95;13.84;12.61;11.78;9.76;11.48;14.23;15.31;15.58;13.81;17.77;21.01;13.61;16.58;17.35;18.19;14.36;20.51;31.26;22.73;28.5;34.32;16.05;14.97;14.79;13.01;19.12;28.43;26.73;33.21;12.95;11.87;12.86;12.17;11.86;13.36;12.16;13.15;17.44;14.2;14.46;15.05;16.68;15.11;13.78;16.0;11.15;12.56;13.56;11.19;12.57;12.03;11.96;14.49;15.05;17.88;19.98;16.66;16.12;23.0;20.44;22.71;20.31;22.73;16.09;17.75;16.87;18.19;16.67;16.97;14.52;15.37;17.95;13.18;12.58;17.44;17.04;17.62;20.87;21.08;27.7;17.31;22.07;24.13;14.48;16.99;16.16;15.82;14.85;14.23;18.98;17.4;18.26;16.55;17.4;17.22;17.46;17.36;23.39;18.7;19.04;19.32;15.99;17.1;24.53;25.69;17.61;17.52;21.77;19.19;26.35;23.42;22.64;12.8;13.28;11.95;12.69;14.46;11.68;10.23;14.54;13.97;13.67;13.51;17.68;13.07;13.41;17.03;12.92;11.65;16.73;17.82;16.6;12.38;11.18;16.41;14.68;15.29;12.8;12.84;13.66;16.95;14.0;12.65;17.71;14.02;17.26;17.19;40.26;33.62;43.06;32.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;. 13;9;9;15;7;8;9;8;15;10;9;8;10;13;8;9;9;6;8;8;10;11;13;8;9;8;8;10;9;7;6;6;9;12;8;13;12;8;12;13;10;15;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;12;9;14;4 12;8;8;14;6;7;8;7;14;9;8;7;9;12;7;8;8;5;7;7;9;10;12;7;8;7;7;9;8;6;5;5;8;11;7;12;11;7;11;12;9;14;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4G19_D:TYR.8-.;4G19_D:ASP.9-.;4G19_D:ILE.10-.;4G19_D:TRP.21-.;4G19_D:SER.22-.;4G19_D:PRO.23-.;4G19_D:ASN.24-.;4G19_D:THR.25-.;4G19_D:TRP.26-.;4G19_D:LYS.27-.;4G19_D:ILE.28-.;4G19_D:VAL.44-.;4G19_D:GLU.45-.;4G19_D:TYR.46-.;4G19_D:PRO.47-.;4G19_D:ASP.48-.;4G19_D:ILE.49-.;4G19_D:ALA.50-.;4G19_D:VAL.53-.;4G19_D:THR.61-.;4G19_D:GLU.62-.;4G19_D:HIS.70-.;4G19_D:TYR.71-.;4G19_D:THR.72-.;4G19_D:LEU.73-.;4G19_D:PRO.74-.;4G19_D:VAL.75-.;4G19_D:GLU.86-.;4G19_D:ASP.87-.;4G19_D:SER.88-.;4G19_D:ALA.89-.;4G19_D:ALA.90-.;4G19_D:ILE.91-.;4G19_D:PHE.130-.;4G19_D:THR.137-.;4G19_D:TYR.148-.;4G19_D:PHE.149-.;4G19_D:THR.152-.;4G19_D:ARG.153-.;4G19_D:TYR.204-.;4G19_D:GLN.208-.;4G19_D:TRP.215-.;4G19_Q:ACT..-. 0.0 0.0 1.0 0.0 0.0 False False R . 3.0 20.0 20.0 0.0 False 24.52;27.96;24.72;27.24;18.11;24.68;22.98;28.28;27.34;22.25;27.86;23.74;19.51;23.46;33.33;24.82;27.27;26.82;35.06;23.85 24.520000457763672;27.959999084472656;24.720001220703125;27.240001678466797;18.110000610351562;24.68000030517578;22.979999542236328;28.280000686645508;27.34000015258789;22.25;27.85999870300293;23.740001678466797;19.510000228881836;23.459999084472656;33.32999801635742;24.81999969482422;27.270000457763672;26.81999969482422;35.060001373291016;23.849998474121094 18.539999961853027;18.110000610351562;16.359999656677246;16.02999973297119;15.3100004196167;18.96500015258789;17.664999961853027;18.61500072479248;20.09000015258789;16.670000076293945;16.71500015258789;18.800000190734863;16.809999465942383;15.75;15.369999885559082;19.600000381469727;19.55500030517578;19.23000144958496;19.11500072479248;19.190000534057617 False 20.0 20.0 0.0 0.4011552333831787 4.437340497970581 2.0 0.2205 0.1766 1.46 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 2.2 8955.0 0.8834687350762596 25.246320820990064 22.35499858856201 2.0 2.0 4.7 4G19 True 0.0438999999999999 False True 4G19_GSH_R 4g19 2012-07-10 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.0 4g19__2__1.D__1.Q_1.R 4g19 2 holo 34 20 1.D D 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.D D 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.Q;1.R D;D 2;3 4g19__2__1.R 1 R GSH SMALLMOLECULE cofactor 11 27.5032;59.311099999999996;98.71805000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True False 10 24 18 1.D_73_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_87_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_24_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.D_24_type:hydrophobic_contacts;1.D_153_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_153_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_148_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_27_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_72_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.D_70_type:water_bridges__donortype:Nam__acceptortype:Nar__protisdon:False;1.D_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.D D 1 253 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,UniProt__I6ZUH3 1.Q;1.Y D;D 2;5 1.D_88_86;1.D_73_71;1.D_89_87;1.D_72_70;1.D_24_22;1.D_153_151;1.D_87_85;1.D_27_25;1.D_70_68;1.D_148_146 1.D_10_8;1.D_21_19;1.D_22_20;1.D_23_21;1.D_24_22;1.D_25_23;1.D_27_25;1.D_46_44;1.D_49_47;1.D_61_59;1.D_62_60;1.D_70_68;1.D_71_69;1.D_72_70;1.D_73_71;1.D_74_72;1.D_86_84;1.D_87_85;1.D_88_86;1.D_89_87;1.D_148_146;1.D_152_150;1.D_153_151;1.D_204_202 15.0 2.99 18.0 1.42 23.0 ['O12,C1,CA1,N1'] ['677'] ['46.39'] ['33.53'] ['0.59'] ['4.28'] ['135.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.87', '8.57'] ['1.41', '1.40'] ['O12,C1,CA1', 'CA2,C2,N3', 'CA3,N3,C2', 'O32,C3,CA3'] ['639', '366', '655', '303'] ['113.38', '116.54', '121.37', '112.74'] ['3.41', '2.02', '2.48', '3.47'] ['0.00', '0.01', '0.14', '0.24'] ['2.12', '2.29', '-2.18', '2.68'] ['120.59', '121.17', '115.97', '122.05'] Pass GSH -1716514 65 3PCV__B__GSH 0.956 0.091 25.67 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.079;0.076;0.094;0.081;0.102;0.096;0.075;0.063;0.05;0.074;0.061;0.113;0.117;0.082;0.096;0.098;0.101;0.113;0.163;0.146;0.451;0.143 -0.88;-0.861;-0.204;-0.783;0.0;-0.505;-0.738;-0.856;-1.063;-0.951;-0.961;-0.288;0.323;-0.479;-0.122;-0.52;-0.251;0.018;1.378;nan;nan;nan 0.953;0.973;0.956;0.964;0.979;0.965;0.991;0.98;0.986;0.966;0.976;0.97;0.98;0.97;0.957;0.947;0.968;0.973;0.958;0.907;0.87;0.89 0.9333333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9583333333333334;1.0;0.5;1.0 27.92;27.37;29.63;24.97;29.8;30.66;30.4;27.84;29.67;25.2;27.74;26.56;24.18;26.23;25.92;25.26;28.08;33.72;31.91;27.17;23.91;25.55;26.47;22.81;24.53;22.29;23.29;24.27;25.05;25.0;24.74;27.74;21.54;22.79;24.08;22.98;23.57;23.84;24.6;25.18;25.95;25.77;22.65;20.37;22.84;21.51;21.09;23.71;20.21;23.27;25.15;19.87;23.51;20.5;28.03;26.33;26.86;18.71;20.3;22.26;20.3;21.4;22.72;22.44;19.65;18.7;19.89;21.14;21.58;22.63;25.89;22.35;18.84;22.72;22.66;20.53;22.98;28.02;19.41;22.73;20.67;22.12;25.15;27.22;34.26;29.6;33.63;18.03;20.7;19.4;19.76;19.3;24.09;26.34;27.4;29.9;24.39;29.31;30.45;22.85;22.03;21.97;21.45;20.74;24.66;30.51;32.64;36.67;30.01;36.88;23.24;23.99;25.49;25.41;24.3;19.51;21.73;21.98;23.37;22.53;20.29;22.22;23.58;24.04;27.02;25.34;23.43;23.97;25.53;21.16;24.29;22.49;26.19;25.33;26.32;29.65;34.09;29.25;30.49;26.59;28.15;30.79;26.87;24.2;24.15;23.05;24.42;33.42;28.58;28.22;27.99;29.2;30.46;31.64;28.91;35.11;36.45;34.17;25.62;27.5;29.89;27.15;25.52;29.76;25.45;32.76;27.57;26.97;27.02;28.2;32.75;35.37;42.39;46.42;49.7;46.08;46.46;44.97;39.47;31.52;41.35;55.18;32.55;24.37;25.72;25.69;48.3;66.89;53.42;50.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PCV_A:GLU.47-.;3PCV_A:ARG.48-.;3PCV_A:TYR.50-.;3PCV_A:ARG.51-.;3PCV_A:ALA.52-.;3PCV_A:GLN.53-.;3PCV_A:VAL.54-.;3PCV_A:ASN.55-.;3PCV_A:CYS.56-.;3PCV_A:GLU.58-.;3PCV_A:TYR.59-.;3PCV_A:ARG.90-.;3PCV_A:TYR.93-.;3PCV_A:TYR.97-.;3PCV_A:ALA.101-.;3PCV_A:ARG.104-.;3PCV_A:LEU.105-.;3PCV_A:LEU.108-.;3PCV_A:TYR.109-.;3PCV_N:EDO..-.;3PCV_O:EDO..-.;3PCV_P:EDO..-. 8.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 23.52;25.55;29.11;24.02;22.89;22.81;23.02;28.99;26.71;25.64;23.01;19.91;24.56;29.19;30.06;24.87;27.04;29.71;26.38;26.51 23.520000457763672;25.549999237060547;29.110000610351562;24.020000457763672;22.889999389648438;22.809999465942383;23.020000457763672;28.989999771118164;26.71000099182129;25.64000129699707;23.010000228881836;19.90999984741211;24.559999465942383;29.190000534057617;30.059999465942383;24.869998931884766;27.040000915527344;29.71000099182129;26.3799991607666;26.510000228881836 24.734999656677246;25.00999927520752;24.869998931884766;25.64000129699707;25.255000114440918;25.690000534057617;25.889999389648438;25.7450008392334;25.484999656677246;25.770000457763672;26.039999961853027;25.549999237060547;25.549999237060547;26.789999961853027;25.889999389648438;24.559999465942383;24.18000030517578;23.77500057220459;23.969999313354492;24.050000190734863 False 20.0 20.0 0.0 0.1020095348358154 1.100980281829834 1.9 0.1976 0.1782 12.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 4.79 1436.0 1.965943553005315 36.311014787589805 29.799999237060547 1.9 1.9 ? 3PCV True 0.0194 False True 3PCV_GSH_B 3pcv 2010-10-22 trimeric X-RAY DIFFRACTION LYASE 6.5 1.9 3pcv__1__1.A_3.A__1.B_1.P_3.D_3.Q 3pcv 1 holo 54 20 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.B;1.P;3.D;3.Q A;A;A;A 2;4;3;4 3pcv__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 36.7251;55.34090000000001;21.26395 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;3.A_27_type:hydrophobic_contacts;3.A_26_type:hydrophobic_contacts;3.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.Q;3.X A;A 4;7 3.A_30_29;3.A_26_25;3.A_53_52;3.A_27_26;1.A_55_54;1.A_58_57;1.A_97_96;1.A_93_92;1.A_51_50 1.A_51_50;1.A_52_51;1.A_54_53;1.A_55_54;1.A_58_57;1.A_59_58;1.A_90_89;1.A_93_92;1.A_97_96;1.A_104_103;1.A_105_104;1.A_108_107;3.A_22_21;3.A_23_22;3.A_24_23;3.A_26_25;3.A_27_26;3.A_30_29;3.A_37_36;3.A_38_37;3.A_39_38;3.A_40_39;3.A_46_45;3.A_50_49;3.A_53_52;3.A_54_53 15.0 2.69 18.0 1.89 23.0 ['O11,C1,CA1,N1'] ['55'] ['129.58'] ['59.74'] ['0.10'] ['3.64'] ['-178.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.21', '6.92'] ['1.40', '1.37'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '366', '1637', '34', '303'] ['113.38', '124.09', '116.54', '122.99', '114.19', '112.74'] ['3.41', '2.27', '2.02', '2.15', '1.12', '3.47'] ['0.01', '0.01', '0.26', '0.03', '3.75', '0.21'] ['2.40', '-3.38', '2.47', '-2.24', '-6.10', '2.13'] ['121.55', '116.42', '121.52', '118.18', '107.34', '120.13'] Pass GSH -1716520 71 3PCV__B__GSH 0.956 0.091 25.67 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.079;0.076;0.094;0.081;0.102;0.096;0.075;0.063;0.05;0.074;0.061;0.113;0.117;0.082;0.096;0.098;0.101;0.113;0.163;0.146;0.451;0.143 -0.88;-0.861;-0.204;-0.783;0.0;-0.505;-0.738;-0.856;-1.063;-0.951;-0.961;-0.288;0.323;-0.479;-0.122;-0.52;-0.251;0.018;1.378;nan;nan;nan 0.953;0.973;0.956;0.964;0.979;0.965;0.991;0.98;0.986;0.966;0.976;0.97;0.98;0.97;0.957;0.947;0.968;0.973;0.958;0.907;0.87;0.89 0.9333333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9583333333333334;1.0;0.5;1.0 27.92;27.37;29.63;24.97;29.8;30.66;30.4;27.84;29.67;25.2;27.74;26.56;24.18;26.23;25.92;25.26;28.08;33.72;31.91;27.17;23.91;25.55;26.47;22.81;24.53;22.29;23.29;24.27;25.05;25.0;24.74;27.74;21.54;22.79;24.08;22.98;23.57;23.84;24.6;25.18;25.95;25.77;22.65;20.37;22.84;21.51;21.09;23.71;20.21;23.27;25.15;19.87;23.51;20.5;28.03;26.33;26.86;18.71;20.3;22.26;20.3;21.4;22.72;22.44;19.65;18.7;19.89;21.14;21.58;22.63;25.89;22.35;18.84;22.72;22.66;20.53;22.98;28.02;19.41;22.73;20.67;22.12;25.15;27.22;34.26;29.6;33.63;18.03;20.7;19.4;19.76;19.3;24.09;26.34;27.4;29.9;24.39;29.31;30.45;22.85;22.03;21.97;21.45;20.74;24.66;30.51;32.64;36.67;30.01;36.88;23.24;23.99;25.49;25.41;24.3;19.51;21.73;21.98;23.37;22.53;20.29;22.22;23.58;24.04;27.02;25.34;23.43;23.97;25.53;21.16;24.29;22.49;26.19;25.33;26.32;29.65;34.09;29.25;30.49;26.59;28.15;30.79;26.87;24.2;24.15;23.05;24.42;33.42;28.58;28.22;27.99;29.2;30.46;31.64;28.91;35.11;36.45;34.17;25.62;27.5;29.89;27.15;25.52;29.76;25.45;32.76;27.57;26.97;27.02;28.2;32.75;35.37;42.39;46.42;49.7;46.08;46.46;44.97;39.47;31.52;41.35;55.18;32.55;24.37;25.72;25.69;48.3;66.89;53.42;50.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PCV_A:GLU.47-.;3PCV_A:ARG.48-.;3PCV_A:TYR.50-.;3PCV_A:ARG.51-.;3PCV_A:ALA.52-.;3PCV_A:GLN.53-.;3PCV_A:VAL.54-.;3PCV_A:ASN.55-.;3PCV_A:CYS.56-.;3PCV_A:GLU.58-.;3PCV_A:TYR.59-.;3PCV_A:ARG.90-.;3PCV_A:TYR.93-.;3PCV_A:TYR.97-.;3PCV_A:ALA.101-.;3PCV_A:ARG.104-.;3PCV_A:LEU.105-.;3PCV_A:LEU.108-.;3PCV_A:TYR.109-.;3PCV_N:EDO..-.;3PCV_O:EDO..-.;3PCV_P:EDO..-. 8.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 23.52;25.55;29.11;24.02;22.89;22.81;23.02;28.99;26.71;25.64;23.01;19.91;24.56;29.19;30.06;24.87;27.04;29.71;26.38;26.51 23.520000457763672;25.549999237060547;29.110000610351562;24.020000457763672;22.889999389648438;22.809999465942383;23.020000457763672;28.989999771118164;26.71000099182129;25.64000129699707;23.010000228881836;19.90999984741211;24.559999465942383;29.190000534057617;30.059999465942383;24.869998931884766;27.040000915527344;29.71000099182129;26.3799991607666;26.510000228881836 24.734999656677246;25.00999927520752;24.869998931884766;25.64000129699707;25.255000114440918;25.690000534057617;25.889999389648438;25.7450008392334;25.484999656677246;25.770000457763672;26.039999961853027;25.549999237060547;25.549999237060547;26.789999961853027;25.889999389648438;24.559999465942383;24.18000030517578;23.77500057220459;23.969999313354492;24.050000190734863 False 20.0 20.0 0.0 0.1020095348358154 1.100980281829834 1.9 0.1976 0.1782 12.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 4.79 1436.0 1.965943553005315 36.311014787589805 29.799999237060547 1.9 1.9 ? 3PCV True 0.0194 False True 3PCV_GSH_B 3pcv 2010-10-22 trimeric X-RAY DIFFRACTION LYASE 6.5 1.9 3pcv__1__1.A_2.A__1.D_1.Q_2.B_2.P 3pcv 1 holo 54 20 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.Q;2.B;2.P A;A;A;A 3;4;2;4 3pcv__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 21.26395;47.2899;28.6741 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 2.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_93_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_27_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.Q;1.X A;A 4;7 1.A_30_29;1.A_26_25;1.A_53_52;1.A_27_26;2.A_51_50;2.A_55_54;2.A_93_92;2.A_58_57;2.A_97_96 1.A_22_21;1.A_23_22;1.A_24_23;1.A_26_25;1.A_27_26;1.A_30_29;1.A_37_36;1.A_38_37;1.A_39_38;1.A_40_39;1.A_46_45;1.A_50_49;1.A_53_52;1.A_54_53;2.A_51_50;2.A_52_51;2.A_54_53;2.A_55_54;2.A_58_57;2.A_59_58;2.A_90_89;2.A_93_92;2.A_97_96;2.A_104_103;2.A_105_104;2.A_108_107 15.0 2.69 18.0 1.89 23.0 ['O11,C1,CA1,N1'] ['55'] ['129.58'] ['59.74'] ['0.10'] ['3.64'] ['-178.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.21', '6.92'] ['1.40', '1.37'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '366', '1637', '34', '303'] ['113.38', '124.09', '116.54', '122.99', '114.19', '112.74'] ['3.41', '2.27', '2.02', '2.15', '1.12', '3.47'] ['0.01', '0.01', '0.26', '0.03', '3.75', '0.21'] ['2.40', '-3.38', '2.47', '-2.24', '-6.10', '2.13'] ['121.55', '116.42', '121.52', '118.18', '107.34', '120.13'] Pass GSH -1716524 75 3PCV__B__GSH 0.956 0.091 25.67 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.079;0.076;0.094;0.081;0.102;0.096;0.075;0.063;0.05;0.074;0.061;0.113;0.117;0.082;0.096;0.098;0.101;0.113;0.163;0.146;0.451;0.143 -0.88;-0.861;-0.204;-0.783;0.0;-0.505;-0.738;-0.856;-1.063;-0.951;-0.961;-0.288;0.323;-0.479;-0.122;-0.52;-0.251;0.018;1.378;nan;nan;nan 0.953;0.973;0.956;0.964;0.979;0.965;0.991;0.98;0.986;0.966;0.976;0.97;0.98;0.97;0.957;0.947;0.968;0.973;0.958;0.907;0.87;0.89 0.9333333333333333;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9583333333333334;1.0;0.5;1.0 27.92;27.37;29.63;24.97;29.8;30.66;30.4;27.84;29.67;25.2;27.74;26.56;24.18;26.23;25.92;25.26;28.08;33.72;31.91;27.17;23.91;25.55;26.47;22.81;24.53;22.29;23.29;24.27;25.05;25.0;24.74;27.74;21.54;22.79;24.08;22.98;23.57;23.84;24.6;25.18;25.95;25.77;22.65;20.37;22.84;21.51;21.09;23.71;20.21;23.27;25.15;19.87;23.51;20.5;28.03;26.33;26.86;18.71;20.3;22.26;20.3;21.4;22.72;22.44;19.65;18.7;19.89;21.14;21.58;22.63;25.89;22.35;18.84;22.72;22.66;20.53;22.98;28.02;19.41;22.73;20.67;22.12;25.15;27.22;34.26;29.6;33.63;18.03;20.7;19.4;19.76;19.3;24.09;26.34;27.4;29.9;24.39;29.31;30.45;22.85;22.03;21.97;21.45;20.74;24.66;30.51;32.64;36.67;30.01;36.88;23.24;23.99;25.49;25.41;24.3;19.51;21.73;21.98;23.37;22.53;20.29;22.22;23.58;24.04;27.02;25.34;23.43;23.97;25.53;21.16;24.29;22.49;26.19;25.33;26.32;29.65;34.09;29.25;30.49;26.59;28.15;30.79;26.87;24.2;24.15;23.05;24.42;33.42;28.58;28.22;27.99;29.2;30.46;31.64;28.91;35.11;36.45;34.17;25.62;27.5;29.89;27.15;25.52;29.76;25.45;32.76;27.57;26.97;27.02;28.2;32.75;35.37;42.39;46.42;49.7;46.08;46.46;44.97;39.47;31.52;41.35;55.18;32.55;24.37;25.72;25.69;48.3;66.89;53.42;50.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;4;4;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3PCV_A:GLU.47-.;3PCV_A:ARG.48-.;3PCV_A:TYR.50-.;3PCV_A:ARG.51-.;3PCV_A:ALA.52-.;3PCV_A:GLN.53-.;3PCV_A:VAL.54-.;3PCV_A:ASN.55-.;3PCV_A:CYS.56-.;3PCV_A:GLU.58-.;3PCV_A:TYR.59-.;3PCV_A:ARG.90-.;3PCV_A:TYR.93-.;3PCV_A:TYR.97-.;3PCV_A:ALA.101-.;3PCV_A:ARG.104-.;3PCV_A:LEU.105-.;3PCV_A:LEU.108-.;3PCV_A:TYR.109-.;3PCV_N:EDO..-.;3PCV_O:EDO..-.;3PCV_P:EDO..-. 8.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 23.52;25.55;29.11;24.02;22.89;22.81;23.02;28.99;26.71;25.64;23.01;19.91;24.56;29.19;30.06;24.87;27.04;29.71;26.38;26.51 23.520000457763672;25.549999237060547;29.110000610351562;24.020000457763672;22.889999389648438;22.809999465942383;23.020000457763672;28.989999771118164;26.71000099182129;25.64000129699707;23.010000228881836;19.90999984741211;24.559999465942383;29.190000534057617;30.059999465942383;24.869998931884766;27.040000915527344;29.71000099182129;26.3799991607666;26.510000228881836 24.734999656677246;25.00999927520752;24.869998931884766;25.64000129699707;25.255000114440918;25.690000534057617;25.889999389648438;25.7450008392334;25.484999656677246;25.770000457763672;26.039999961853027;25.549999237060547;25.549999237060547;26.789999961853027;25.889999389648438;24.559999465942383;24.18000030517578;23.77500057220459;23.969999313354492;24.050000190734863 False 20.0 20.0 0.0 0.1020095348358154 1.100980281829834 1.9 0.1976 0.1782 12.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 4.79 1436.0 1.965943553005315 36.311014787589805 29.799999237060547 1.9 1.9 ? 3PCV True 0.0194 False True 3PCV_GSH_B 3pcv 2010-10-22 trimeric X-RAY DIFFRACTION LYASE 6.5 1.9 3pcv__1__2.A_3.A__2.D_2.Q_3.B_3.P 3pcv 1 holo 54 20 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.D;2.Q;3.B;3.P A;A;A;A 3;4;2;4 3pcv__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 28.6741;62.75105;36.7251 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 3.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;3.A_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_97_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_51_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_59_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_27_type:hydrophobic_contacts;2.A_26_type:hydrophobic_contacts;2.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_30_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.X;2.Q A;A 7;4 3.A_55_54;3.A_51_50;3.A_97_96;3.A_58_57;3.A_59_58;2.A_53_52;2.A_27_26;2.A_30_29;2.A_26_25 2.A_22_21;2.A_23_22;2.A_24_23;2.A_26_25;2.A_27_26;2.A_30_29;2.A_37_36;2.A_38_37;2.A_39_38;2.A_40_39;2.A_46_45;2.A_50_49;2.A_53_52;2.A_54_53;3.A_51_50;3.A_52_51;3.A_54_53;3.A_55_54;3.A_58_57;3.A_59_58;3.A_90_89;3.A_93_92;3.A_97_96;3.A_104_103;3.A_105_104;3.A_108_107 15.0 2.69 18.0 1.89 23.0 ['O11,C1,CA1,N1'] ['55'] ['129.58'] ['59.74'] ['0.10'] ['3.64'] ['-178.22'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.21', '6.92'] ['1.40', '1.37'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '366', '1637', '34', '303'] ['113.38', '124.09', '116.54', '122.99', '114.19', '112.74'] ['3.41', '2.27', '2.02', '2.15', '1.12', '3.47'] ['0.01', '0.01', '0.26', '0.03', '3.75', '0.21'] ['2.40', '-3.38', '2.47', '-2.24', '-6.10', '2.13'] ['121.55', '116.42', '121.52', '118.18', '107.34', '120.13'] Pass GSH -1717159 193 4W66__C__GSH 0.78 0.252 72.21 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.112;0.116;0.164;0.122;0.155;0.107;0.21;0.24;0.149;0.143;0.133;0.072;0.136;0.133;0.091;0.094;0.083;0.069;0.066;0.113;0.102;0.138;0.213;0.126;0.108;0.097;0.198;0.115 -0.329;-0.547;-0.081;-0.44;-0.109;-0.508;0.681;0.925;0.192;-0.042;-0.191;-1.041;-0.182;-0.425;-0.756;-0.956;-0.811;-1.416;-1.117;-0.311;-0.808;0.133;0.724;-0.526;nan;-0.596;0.59;-0.287 0.981;0.967;0.916;0.981;0.923;0.95;0.924;0.854;0.959;0.911;0.933;0.987;0.971;0.934;0.968;0.963;0.955;0.984;0.961;0.974;0.971;0.977;0.86;0.938;0.971;0.97;0.868;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.41;11.68;12.17;12.26;11.67;15.69;16.61;16.53;15.7;17.66;18.89;18.11;19.9;17.45;18.34;16.81;16.46;19.83;22.56;24.49;28.38;26.65;16.09;16.79;17.78;17.05;17.02;17.71;18.19;18.29;19.43;21.76;21.63;21.02;24.14;28.23;30.94;32.52;33.46;33.99;33.42;22.17;22.28;21.87;22.73;22.51;23.27;23.98;23.18;24.01;22.94;23.61;22.85;29.76;33.16;32.4;33.64;37.19;39.97;42.15;43.3;42.87;45.81;42.38;31.72;31.67;28.75;28.98;34.36;38.46;42.69;43.53;44.56;25.57;24.29;22.0;20.78;24.9;26.01;26.47;26.99;27.12;27.68;21.91;21.8;21.26;20.56;22.51;24.23;23.24;27.23;20.31;20.69;19.75;18.54;22.22;23.94;25.58;24.63;18.93;18.92;18.79;18.68;18.92;19.45;20.08;19.35;19.68;21.34;22.76;23.4;23.37;19.48;20.26;19.28;18.69;21.08;22.74;23.9;25.33;26.36;28.32;26.33;17.56;17.61;17.54;17.64;17.35;17.11;17.05;15.74;15.55;15.34;16.45;15.28;15.79;16.46;15.62;14.3;14.24;14.2;14.33;14.2;14.29;14.18;14.45;15.19;15.41;15.4;15.09;15.24;14.97;15.4;15.56;15.97;15.33;15.12;16.68;19.07;14.43;13.92;13.91;14.16;13.37;13.78;13.91;13.7;13.69;14.25;14.8;15.31;14.89;13.68;14.01;14.88;14.48;13.8;16.51;18.53;18.84;18.62;21.01;23.71;26.7;31.18;34.43;35.44;34.29;19.11;19.93;19.76;19.48;21.01;21.55;22.43;23.58;23.74;23.59;24.78;19.04;19.23;19.76;19.53;19.5;20.15;21.9;20.66;19.43;19.64;20.39;20.24;19.09;21.07;21.85;20.25;20.69;23.47;25.79;28.47;30.3;29.47;15.31;15.97;14.94;14.49;16.88;18.77;19.43;20.65;20.37;21.06;22.79;22.87;23.38;23.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;10;9;12;13;12;10;11;9;9;6;9;12;8;9;8;9;7;6;9;6;12;12;9;6;10;15 5;8;9;8;11;12;11;9;10;8;8;5;8;11;7;8;7;8;6;5;8;5;11;11;8;5;9;14 5;8;9;8;11;12;11;9;10;8;8;5;8;11;7;8;7;8;6;5;8;5;11;11;8;5;9;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4W66_A:ALA.167-.;4W66_A:ILE.170-.;4W66_A:GLU.171-.;4W66_A:LEU.173-.;4W66_A:ARG.174-.;4W66_A:TYR.175-.;4W66_A:ARG.179-.;4W66_A:GLU.180-.;4W66_A:HIS.181-.;4W66_A:ASP.182-.;4W66_A:ASP.183-.;4W66_A:ALA.184-.;4W66_A:LEU.185-.;4W66_A:ARG.186-.;4W66_A:THR.187-.;4W66_A:LEU.189-.;4W66_A:PRO.190-.;4W66_A:LEU.192-.;4W66_A:CYS.193-.;4W66_A:ALA.194-.;4W66_A:LEU.195-.;4W66_A:ALA.196-.;4W66_A:ARG.197-.;4W66_A:ARG.198-.;4W66_A:MSE.199-.;4W66_A:ALA.200-.;4W66_A:GLN.201-.;4W66_A:TRP.209-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 91.74;90.35;94.32;95.03;97.15;84.64;78.73;73.8;70.78;68.16;61.9;61.33;64.79;63.07;55.95;60.83;57.63;58.75;56.1;59.1 91.73999786376953;90.35000610351562;94.31999969482422;95.02999877929688;97.1500015258789;84.63999938964844;78.72999572753906;73.80000305175781;70.77999877929688;68.15999603271484;61.900001525878906;61.32999801635742;64.78999328613281;63.06999969482422;55.95000076293945;60.82999801635742;57.62999725341797;58.75;56.099998474121094;59.099998474121094 32.30000114440918;33.42000198364258;30.360000610351562;26.795000076293945;31.695000648498535;32.400001525878906;26.965001106262207;24.040000915527344;23.920000076293945;24.185001373291016;21.90999984741211;22.740001678466797;23.240001678466797;22.510000228881836;19.824999809265137;22.510000228881836;21.010000228881836;25.140000343322754;28.424999237060547;23.199999809265137 False 20.0 20.0 0.0 0.1756858825683593 0.3784079551696777 2.36 0.2376 0.1864 2.63 0.89 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.28 4.23 3751.0 1.0492131081658993 24.621181084422613 21.40999984741211 2.36 2.36 ? 4W66 True 0.0511999999999999 False False 4W66_GSH_C 4w66 2014-08-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.36 4w66__1__1.A__1.C 4w66 1 artifact 16 5 1.A A 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.A A 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.C A 2 4w66__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.004099999999998;58.617450000000005;-23.0469 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 16 5 1.A_186_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_186_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_197_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_197_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_174_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.A A 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.E A 3 1.A_174_170;1.A_186_182;1.A_197_193 1.A_170_166;1.A_171_167;1.A_174_170;1.A_179_175;1.A_182_178;1.A_183_179;1.A_185_181;1.A_186_182;1.A_189_185;1.A_193_189;1.A_194_190;1.A_196_192;1.A_197_193;1.A_200_196;1.A_201_197;1.A_209_205 14.0 0.83 18.0 1.46 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CB2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O32,C3,CA3,N3'] ['439', '439', '42', '47', '257', '3406', '3314', '117', '116', '285'] ['59.05', '57.92', '72.87', '63.20', '106.92', '52.74', '51.60', '34.44', '68.45', '45.61'] ['29.58', '29.58', '44.45', '28.02', '34.37', '19.27', '18.29', '9.38', '22.42', '38.97'] ['0.11', '0.16', '20.00', '11.95', '26.28', '0.08', '0.15', '17.37', '24.82', '0.10'] ['2.51', '2.51', '0.00', '0.00', '0.00', '1.94', '1.57', '0.00', '0.00', '3.51'] ['153.53', '-27.06', '-20.47', '-143.25', '19.80', '-92.03', '83.77', '-97.88', '140.39', '142.52'] ['OE1,CD1,CG1', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3'] ['2669', '746', '34', '85', '366'] ['122.02', '121.65', '111.28', '109.76', '116.54'] ['1.83', '2.57', '1.43', '2.06', '2.02'] ['0.02', '0.22', '0.89', '0.01', '0.05'] ['-2.04', '2.30', '2.74', '-2.38', '2.20'] ['118.29', '127.58', '115.19', '104.85', '120.98'] Fail GSH -1717160 194 4W66__D__GSH 0.645 0.314 85.56 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.106;0.128;0.119;0.186;0.153;0.18;0.112;0.119;0.157;0.317;0.192;0.193;0.221;0.201;0.157;0.245;0.179;0.114;0.14;0.139;0.135;0.072;0.133;0.096;0.351;0.201;0.11;0.131;0.304;0.106;0.113 -0.436;-0.557;-0.491;0.21;0.131;0.25;-0.41;-0.495;0.454;2.218;0.898;0.704;1.122;1.254;0.204;1.184;0.791;-0.587;0.16;-0.127;0.351;-1.041;-0.238;-0.614;2.707;0.552;nan;0.009;2.121;-0.472;-0.713 0.951;0.925;0.956;0.855;0.94;0.859;0.94;0.938;0.947;0.841;0.852;0.907;0.864;0.935;0.937;0.888;0.943;0.935;0.969;0.909;0.945;0.97;0.948;0.977;0.732;0.889;0.967;0.934;0.757;0.945;0.948 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.6;14.02;14.66;14.81;13.82;15.03;16.01;16.49;15.81;15.92;16.38;16.95;17.48;16.76;19.52;19.53;19.64;20.21;20.66;20.72;20.57;21.28;19.99;20.29;19.72;21.03;21.25;22.98;24.42;26.24;26.23;18.76;19.63;20.83;20.44;20.22;20.61;21.23;20.66;21.66;22.84;22.74;22.31;23.99;26.09;27.51;28.44;28.41;28.67;28.66;22.72;22.42;22.51;22.74;22.57;22.72;23.31;22.64;23.71;23.06;23.41;23.36;22.5;23.21;23.92;22.98;23.07;23.01;23.15;23.24;26.04;27.64;30.1;29.01;35.09;39.02;39.84;40.47;41.74;44.51;46.95;49.33;50.24;52.14;49.62;41.06;41.02;39.43;38.67;42.41;43.8;44.58;43.93;44.55;44.24;38.96;38.72;35.99;36.06;41.96;44.8;46.83;47.68;34.01;33.65;32.11;31.84;33.4;33.94;33.96;34.18;31.62;31.35;31.65;30.85;31.21;31.98;32.34;32.17;30.69;33.61;34.77;35.08;35.33;32.11;32.05;30.82;33.0;33.89;35.88;37.8;40.9;42.91;45.21;42.49;29.38;28.04;26.73;25.73;28.02;27.01;28.13;23.08;22.54;22.05;21.8;22.72;22.75;22.83;22.62;21.87;21.82;21.87;22.49;21.45;21.63;21.97;20.31;20.6;20.82;20.77;20.02;19.74;19.35;19.52;21.46;21.96;20.95;21.25;23.08;24.57;19.89;19.15;18.64;18.02;18.86;18.52;18.56;17.71;17.29;19.9;20.63;21.8;21.76;17.33;17.35;18.04;17.32;17.24;19.35;20.45;20.33;20.47;22.15;23.73;25.11;27.08;28.26;28.98;28.43;20.15;20.37;19.66;19.31;21.46;22.52;22.93;22.54;22.69;22.42;23.07;19.43;19.84;19.22;19.15;20.71;21.21;23.31;23.13;18.83;18.87;18.69;17.87;18.77;19.18;19.64;19.08;18.88;20.83;21.74;22.76;23.07;22.76;15.03;15.1;14.57;14.75;15.42;15.9;16.03;16.28;16.42;16.28;16.37;16.34;16.71;16.68;13.92;13.91;14.12;14.83;13.59;13.28;13.21;13.12;12.98;13.31;12.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;10;9;10;9;12;13;9;5;12;11;9;9;6;9;12;8;9;8;9;7;6;9;6;12;12;9;6;10;15;12 5;9;8;9;8;11;12;8;4;11;10;8;8;5;8;11;7;8;7;8;6;5;8;5;11;11;8;5;9;14;11 5;9;8;9;8;11;12;8;4;11;10;8;8;5;8;11;7;8;7;8;6;5;8;5;11;11;8;5;9;14;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4W66_B:ALA.167-.;4W66_B:GLU.168-.;4W66_B:ILE.170-.;4W66_B:GLU.171-.;4W66_B:LEU.173-.;4W66_B:ARG.174-.;4W66_B:TYR.175-.;4W66_B:LEU.177-.;4W66_B:GLY.178-.;4W66_B:ARG.179-.;4W66_B:HIS.181-.;4W66_B:ASP.182-.;4W66_B:ASP.183-.;4W66_B:ALA.184-.;4W66_B:LEU.185-.;4W66_B:ARG.186-.;4W66_B:THR.187-.;4W66_B:LEU.189-.;4W66_B:PRO.190-.;4W66_B:LEU.192-.;4W66_B:CYS.193-.;4W66_B:ALA.194-.;4W66_B:LEU.195-.;4W66_B:ALA.196-.;4W66_B:ARG.197-.;4W66_B:ARG.198-.;4W66_B:MSE.199-.;4W66_B:ALA.200-.;4W66_B:GLN.201-.;4W66_B:TRP.209-.;4W66_B:ARG.212-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 98.07;100.92;102.18;102.56;100.41;99.08;95.83;92.37;93.33;88.31;81.7;79.15;78.82;80.2;78.53;74.96;69.08;68.32;63.13;64.2 98.06999969482422;100.91999816894531;102.18000030517578;102.55999755859375;100.41000366210938;99.08000183105469;95.83000183105469;92.37000274658203;93.33000183105469;88.31000518798828;81.69999694824219;79.1500015258789;78.81999969482422;80.19999694824219;78.52999877929688;74.95999908447266;69.08000183105469;68.31999969482422;63.12999725341797;64.19999694824219 42.22500228881836;42.70000076293945;42.4900016784668;41.32000160217285;45.209999084472656;43.709999084472656;44.79999923706055;38.260000228881836;38.720001220703125;33.94999885559082;29.835000038146973;27.079999923706055;27.295000076293945;32.04999923706055;28.425000190734863;24.204999923706055;21.140000343322754;21.850000381469727;20.71000099182129;22.979999542236328 False 20.0 20.0 0.0 0.188126802444458 0.3784079551696777 2.36 0.2376 0.1864 2.63 0.89 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.28 4.23 3751.0 1.0492131081658993 24.621181084422613 21.40999984741211 2.36 2.36 ? 4W66 True 0.0511999999999999 False False 4W66_GSH_D 4w66 2014-08-20 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.36 4w66__1__1.B__1.D 4w66 1 artifact 13 4 1.B B 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.B B 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.D B 2 4w66__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 45.1834;42.152100000000004;15.052699999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 13 4 1.B_186_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_197_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_174_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_174_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.B B 1 243 CATH__1.20.1050.130,Pfam__PF14497,UniProt__D0LNW1 1.B_174_155;1.B_186_167;1.B_197_178 1.B_170_151;1.B_171_152;1.B_174_155;1.B_182_163;1.B_183_164;1.B_185_166;1.B_186_167;1.B_189_170;1.B_193_174;1.B_196_177;1.B_197_178;1.B_200_181;1.B_209_190 15.0 0.66 18.0 1.06 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '367', '117', '843'] ['53.35', '53.98', '58.85', '109.17', '45.77'] ['28.21', '25.35', '19.46', '18.57', '19.00'] ['6.07', '2.36', '8.32', '3.80', '0.01'] ['1.82', '0.89', '0.27', '2.56', '4.39'] ['-57.22', '123.08', '136.80', '-176.56', '134.10'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.12'] ['-2.66'] ['111.21'] ['SG2'] ['2.58'] ['0.86'] ['0'] Fail GSH -1719909 152 5DAL__E__GSH__B 0.912 0.106 20.07 0.4 20.0 1.0 A 303.0 E 5.0 . B True 0.074;0.068;0.067;0.078;0.069;0.1;0.117;0.147;0.12;0.21;0.126;0.25;0.346;0.181;0.173;0.107;0.063;0.094;0.075;0.087;0.103;0.082;0.084;0.093;0.138;0.129;0.093;0.12;0.129;0.207;0.118;0.105;0.096;0.089;0.089;0.074;0.089;0.089;0.1;0.112;0.135;0.116;0.094;0.089;0.104;0.064;0.183 -0.203;-0.422;-0.424;-0.24;-0.264;-0.119;nan;1.75;1.021;3.724;1.672;2.539;5.592;2.774;0.884;1.044;-0.542;0.264;-0.525;-0.057;0.371;-0.64;0.105;-0.21;1.004;0.701;0.221;1.0;1.208;1.379;0.192;0.981;0.241;0.258;-0.065;-0.159;-0.065;-0.015;0.046;0.645;0.265;0.328;0.154;0.476;-0.271;-0.718;nan 0.967;0.955;0.938;0.956;0.949;0.95;0.98;0.961;0.919;0.895;0.91;0.857;0.934;0.923;0.932;0.978;0.966;0.972;0.969;0.926;0.933;0.942;0.943;0.976;0.986;0.981;0.986;0.984;0.971;0.94;0.972;0.927;0.95;0.943;0.936;0.938;0.942;0.982;0.976;0.989;0.943;0.968;0.979;0.957;0.933;0.972;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5999999999999999 13.96;13.99;16.28;17.63;14.5;13.9;13.42;15.93;16.27;16.8;16.58;17.99;16.76;16.79;17.4;17.4;16.1;19.11;19.52;20.16;21.59;17.69;17.94;19.53;15.29;18.74;20.05;20.84;18.74;22.37;21.7;21.69;21.23;21.52;22.48;22.48;25.01;22.49;26.85;26.04;26.02;17.35;15.85;22.01;18.8;16.85;17.05;19.58;19.02;20.22;20.22;20.47;20.47;23.49;23.49;17.18;15.67;15.94;16.23;22.93;24.32;24.23;20.62;18.81;27.52;29.18;29.18;29.18;29.08;29.08;29.08;15.64;16.14;16.88;14.56;18.77;19.36;19.36;14.82;13.95;15.24;14.42;15.31;18.21;16.71;16.72;19.43;15.4;21.27;17.79;16.73;18.37;18.37;21.86;21.86;20.05;20.05;20.06;18.48;18.48;25.52;25.52;12.2;14.38;12.81;14.29;14.38;11.92;31.78;11.87;10.09;11.01;13.47;14.09;13.56;15.4;19.5;14.24;12.1;16.91;16.91;16.27;18.47;18.47;18.47;23.4;23.4;23.4;17.97;22.17;22.59;22.72;20.78;25.29;19.95;21.57;26.6;24.94;30.35;30.35;30.35;23.94;23.94;23.94;33.64;38.43;38.39;35.19;38.77;49.18;40.18;46.12;46.52;59.01;59.01;59.01;48.22;48.22;48.22;26.01;24.88;32.3;28.13;22.21;23.11;23.0;23.02;22.33;20.63;21.8;21.87;23.24;17.9;31.21;29.85;26.65;26.65;27.6;26.79;26.15;26.24;27.89;21.49;32.68;31.55;34.73;40.94;42.44;43.76;53.17;59.65;57.72;39.22;37.86;50.93;50.93;52.51;52.51;69.27;69.27;34.4;35.03;33.56;33.52;41.29;42.03;42.03;26.05;22.56;22.46;21.95;22.41;23.6;21.4;24.38;31.26;27.07;26.9;26.9;28.32;25.68;25.68;25.68;29.26;29.26;29.26;21.68;19.62;25.11;20.36;23.41;22.58;23.27;26.57;29.97;26.01;23.55;28.09;28.09;27.09;27.09;27.92;27.92;31.88;31.88;35.97;35.97;35.97;21.38;19.68;17.79;20.93;15.95;18.61;25.66;23.62;19.14;19.14;22.33;16.47;15.4;16.36;16.94;19.72;15.48;16.79;16.2;14.96;12.92;13.09;14.69;19.76;18.48;23.66;23.66;20.15;19.44;17.95;15.5;17.63;19.52;18.09;19.99;19.45;23.42;21.7;21.7;15.53;17.53;17.81;16.78;19.52;19.25;19.39;22.72;20.63;18.63;21.04;23.42;23.42;23.1;23.1;24.76;24.76;16.94;16.06;16.18;19.35;18.58;16.24;19.71;17.14;20.33;19.27;22.3;22.3;19.48;23.65;23.65;23.65;20.56;20.56;20.56;17.6;15.66;15.79;14.62;16.25;14.19;15.58;18.79;19.5;19.5;17.03;17.03;18.7;18.7;15.37;12.96;16.81;15.79;17.51;16.76;19.24;22.59;25.77;18.44;15.55;21.01;21.01;20.11;20.11;23.09;23.09;27.1;27.1;30.92;30.92;30.92;13.83;13.06;15.76;14.49;13.19;15.1;15.12;14.45;14.74;14.19;15.85;19.94;16.6;15.67;15.82;15.82;18.14;17.34;17.68;17.03;23.92;12.84;13.97;11.07;11.19;14.27;12.6;13.74;14.45;15.12;15.41;16.76;17.12;17.12;15.12;15.12;18.15;18.15;12.23;10.24;9.5;10.99;12.62;13.35;14.68;12.29;15.15;15.15;16.02;9.84;9.22;9.1;10.13;9.73;12.27;10.57;16.41;11.81;11.06;11.67;11.67;19.7;19.7;9.08;9.12;8.11;8.69;10.18;12.52;10.75;10.89;10.95;12.22;15.02;12.9;12.9;12.9;10.06;8.69;9.56;10.02;8.82;10.3;10.75;12.0;12.08;10.42;10.58;12.36;12.36;12.91;12.91;12.91;14.4;14.4;14.4;8.55;9.28;8.34;9.07;10.87;8.62;12.2;11.17;10.26;11.14;13.05;13.05;10.34;14.64;14.64;14.64;13.4;13.4;13.4;11.95;13.8;11.42;12.2;12.66;12.89;13.81;11.96;13.88;14.34;16.56;15.19;15.19;15.47;15.47;12.85;12.82;14.61;17.41;14.26;16.45;13.61;14.11;13.37;13.55;13.49;15.42;15.39;17.11;17.11;19.74;19.74;16.34;16.34;16.94;16.26;16.26;16.19;16.19;16.05;19.59;18.79;20.48;20.53;29.65;19.25;23.51;24.64;24.64;35.58;18.54;18.59;24.52;22.26;21.1;21.76;22.06;19.78;22.25;22.31;25.31;26.12;26.12;26.47;26.47;26.47;23.74;23.74;23.74;26.2;25.24;29.14;33.07;29.82;25.57;28.12;21.7;24.65;23.12;22.92;24.82;31.44;30.28;35.78;35.78;33.74;26.04;29.58;27.74;29.78;19.69;18.16;20.98;22.29;19.68;19.7;19.44;19.24;23.62;21.8;23.61;23.61;23.09;23.09;22.98;24.98;28.78;32.15;27.57;29.98;29.98;27.19;26.14;25.78;34.4;26.7;26.24;25.04;24.88;32.62;31.37;32.04;32.04;29.86;29.86;8.68;9.59;8.53;8.18;8.86;9.89;16.14;16.59;10.42;11.5;10.63;10.63;11.86;11.86;19.91;19.91;19.91;8.77;11.24;9.9;11.18;9.51;14.16;14.56;13.04;10.52;13.49;11.42;11.42;10.19;10.67;9.34;11.19;12.23;12.8;12.8;10.53;10.24;11.23;13.06;10.85;19.08;18.14;15.34;26.17;12.64;12.29;13.02;13.02;22.9;22.9;11.34;12.98;13.45;15.35;15.67;17.84;21.73;19.77;13.6;15.58;18.8;18.8;13.28;15.46;14.58;13.14;14.86;14.31;16.78;17.75;15.94;18.56;17.84;17.84;17.17;20.14;20.14;20.14;21.3;21.3;21.3;13.07;16.88;16.16;18.34;18.15;25.91;15.69;20.25;21.77;21.77;31.09;17.3;19.3;20.23;20.45;17.06;18.68;24.85;30.01;39.64;20.76;23.16;20.47;20.47;22.41;22.41;29.82;29.82;36.01;36.01;47.57;47.57;47.57;18.02;18.22;20.96;17.24;18.77;20.77;27.75;27.45;35.99;21.63;21.87;22.53;22.53;24.93;24.93;43.18;43.18;26.91;34.13;36.83;39.2;34.59;33.51;27.66;44.19;47.04;41.51;40.21;33.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;. 13;12;8;8;5;12;8;9;8;8;15;10;5;9;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;7;9;13;9;5;9;9;9;5;10;9;9;7;10;10;8 12;11;7;7;4;11;7;8;7;7;14;9;4;8;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;4;8;8;8;4;9;8;8;6;9;9;7 12;11;7;7;4;11;7;8;7;7;14;9;4;8;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;4;8;8;8;4;9;8;8;6;9;9;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DAL_A:TYR.8-.;5DAL_A:PHE.9-.;5DAL_A:PRO.10-.;5DAL_A:VAL.11-.;5DAL_A:GLY.13-.;5DAL_A:ARG.14-.;5DAL_A:CSO.15-.;5DAL_A:LEU.18-.;5DAL_A:VAL.34-.;5DAL_A:VAL.36-.;5DAL_A:TRP.39-.;5DAL_A:GLN.40-.;5DAL_A:GLY.42-.;5DAL_A:LEU.44-.;5DAL_A:LYS.45-.;5DAL_A:CYS.48-.;5DAL_A:TYR.50-.;5DAL_A:GLY.51-.;5DAL_A:GLN.52-.;5DAL_A:LEU.53-.;5DAL_A:PRO.54-.;5DAL_A:LYS.55-.;5DAL_A:TYR.64-.;5DAL_A:GLN.65-.;5DAL_A:SER.66-.;5DAL_A:ASN.67-.;5DAL_A:THR.68-.;5DAL_A:ILE.69-.;5DAL_A:LEU.70-.;5DAL_A:GLU.98-B;5DAL_A:ARG.101-.;5DAL_A:CYS.102-.;5DAL_A:ILE.105-.;5DAL_A:TYR.109-.;5DAL_A:ASN.205-.;5DAL_A:GLY.206-.;5DAL_A:ASN.207-.;5DAL_B:MET.92-.;5DAL_B:ASP.95-.;5DAL_B:GLY.96-.;5DAL_B:GLU.98-.;5DAL_B:ASP.99-.;5DAL_B:LEU.100-.;5DAL_B:CYS.102-.;5DAL_B:LYS.103-.;5DAL_B:GLN.126-.;5DAL_F:PA0..-. 27.0 0.0 1.0 0.0 0.0 False False E . 5.0 35.0 20.0 35.0 False 17.16;15.27;17.08;15.7;13.54;18.09;19.14;21.02;21.02;19.91;21.06;21.04;18.84;22.76;25.55;20.74;22.57;22.55;23.56;24.71;20.59;20.59;18.32;21.71;21.71;22.97;22.97;23.9;25.27;27.31;27.31;30.67;24.89;27.09;27.09 17.15999984741211;15.269999504089355;17.079999923706055;15.699999809265137;13.539999961853027;18.09000015258789;19.14000129699707;21.020000457763672;21.020000457763672;19.90999984741211;21.059999465942383;21.040000915527344;18.84000015258789;22.760000228881836;25.549999237060547;20.740001678466797;22.56999969482422;22.549999237060547;23.559999465942383;24.71000099182129;20.59000015258789;20.59000015258789;18.31999969482422;21.71000099182129;21.71000099182129;22.969999313354492;22.969999313354492;23.899999618530273;25.270000457763672;27.309999465942383;27.309999465942383;30.670000076293945;24.889999389648438;27.09000015258789;27.09000015258789 18.31999969482422;18.434999465942383;17.914999961853027;17.1200008392334;17.454999923706055;19.750000953674316;19.77500057220459;21.280000686645508;22.299999237060547;21.270000457763672;22.34999942779541;22.56999969482422;21.869998931884766;22.34999942779541;23.1200008392334;23.290000915527344;23.549999237060547;23.710000038146973;23.8799991607666;24.81999969482422;18.220001220703125;18.479999542236328;18.149999618530273;20.40999984741211;20.369999885559082;19.464999198913574;19.460000038146973;21.020000457763672;22.56999969482422;21.740001678466797;22.479999542236328;23.695000648498535;23.280000686645508;23.649999618530273;23.21000099182129 False 35.0 20.0 0.0 0.659696102142334 5.222837209701538 1.5 0.2125 0.1797 2.05 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 6.22 7345.0 0.9750503176038304 22.755738358014984 20.600000381469727 1.5 1.5 2.000 5DAL True 0.0327999999999999 False False 5DAL_GSH_E 5dal 2015-08-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.5 5dal__1__1.A_1.B__1.D_1.E_1.F 5dal 1 holo 74 42 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D;1.E;1.F A;A;A 4;5;6 5dal__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 78.6167;7.78945;94.78875 [S][C][C]([C@@H]([N][C]C([O])[O])[O])[N][C@H]([C][C][C](C(=O)[O])[N])[O] [H][C]([N])([C][C]C(=[O])[N][C]([H])([C][S])C(=[O])[N][C]C([O])=[O])C([O])=O 291.96643078400007 -2.59384 0.0 4.0 0.0 20.0 False False True True 9 23 14 1.A_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:O3__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_99_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.L;1.D A;A 8;4 1.A_14_13;1.A_65_64;1.A_66_65;1.A_39_38;1.A_53_52;1.A_45_44;1.A_67_66;1.A_52_51;1.B_99_97 1.A_8_7;1.A_9_8;1.A_11_10;1.A_14_13;1.A_39_38;1.A_45_44;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_69_68;1.A_98_97;1.A_105_104;1.A_109_108;1.A_206_205;1.B_95_93;1.B_96_94;1.B_99_97 15.0 2.17 18.0 1.67 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['104.25'] ['17.52'] ['1.30'] ['2.56'] ['171.46'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['5.31', '-3.18', '5.49', '-2.17'] ['1.45', '1.49', '1.45', '1.77'] ['O12,C1,CA1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '366', '34', '303'] ['113.38', '116.54', '114.19', '112.74'] ['3.41', '2.02', '1.12', '3.47'] ['0.10', '0.24', '1.96', '0.00'] ['2.62', '2.46', '-4.50', '2.25'] ['122.31', '121.50', '109.13', '120.55'] Fail GSH -1719912 155 5DAL__J__GSH__B 0.951 0.084 19.37 0.43 20.0 1.0 B 304.0 J 5.0 . B True 0.083;0.086;0.111;0.207;0.097;0.102;0.113;0.065;0.081;0.084;0.083;0.066;0.107;0.078;0.096;0.09;0.201;0.13;0.298;0.222;0.151;0.168;0.063;0.063;0.083;0.067;0.084;0.058;0.055;0.072;0.109;0.102;0.121;0.065;0.102;0.093;0.135;0.123;0.089;0.073;0.082;0.07;0.105;0.064;0.172 -0.144;-0.201;0.624;1.379;-0.007;0.395;-0.121;-0.631;0.012;0.086;-0.09;-0.328;0.002;0.129;0.214;0.12;3.453;1.812;3.38;2.97;1.87;0.801;-0.344;-0.542;0.032;-0.665;-0.148;-0.623;-1.092;-0.265;0.07;0.281;0.548;-0.445;0.43;0.123;0.265;0.279;0.476;-0.487;0.043;-0.429;0.497;-0.544;nan 0.98;0.99;0.975;0.94;0.968;0.946;0.908;0.95;0.95;0.948;0.958;0.979;0.954;0.987;0.975;0.92;0.925;0.876;0.875;0.911;0.887;0.886;0.977;0.973;0.97;0.959;0.927;0.97;0.962;0.949;0.976;0.984;0.986;0.981;0.982;0.978;0.943;0.978;0.957;0.958;0.913;0.97;0.908;0.94;0.973 1.0;1.0;1.0;0.5;0.9583333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5999999999999999 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;. 9;9;5;10;9;9;10;8;13;12;8;5;12;7;9;8;8;15;10;5;9;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;7;9;13;9;5;9;8 8;8;4;9;8;8;9;7;12;11;7;4;11;6;8;7;7;14;9;4;8;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;4;8;7 8;8;4;9;8;8;9;7;12;11;7;4;11;6;8;7;7;14;9;4;8;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;6;8;12;8;4;8;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;False;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DAL_A:MET.92-.;5DAL_A:ASP.95-.;5DAL_A:GLY.96-.;5DAL_A:GLU.98-B;5DAL_A:ASP.99-B;5DAL_A:LEU.100-.;5DAL_A:LYS.103-.;5DAL_B:VAL.7-.;5DAL_B:TYR.8-.;5DAL_B:PHE.9-.;5DAL_B:VAL.11-.;5DAL_B:GLY.13-.;5DAL_B:ARG.14-.;5DAL_B:CYS.15-.;5DAL_B:LEU.18-.;5DAL_B:VAL.34-.;5DAL_B:VAL.36-.;5DAL_B:TRP.39-.;5DAL_B:GLN.40-.;5DAL_B:GLY.42-.;5DAL_B:LEU.44-.;5DAL_B:LYS.45-.;5DAL_B:CYS.48-.;5DAL_B:TYR.50-.;5DAL_B:GLY.51-.;5DAL_B:GLN.52-.;5DAL_B:LEU.53-.;5DAL_B:PRO.54-.;5DAL_B:LYS.55-.;5DAL_B:TYR.64-.;5DAL_B:GLN.65-.;5DAL_B:SER.66-.;5DAL_B:ASN.67-.;5DAL_B:THR.68-.;5DAL_B:ILE.69-.;5DAL_B:LEU.70-.;5DAL_B:GLU.98-.;5DAL_B:ARG.101-.;5DAL_B:CYS.102-.;5DAL_B:ILE.105-.;5DAL_B:TYR.109-.;5DAL_B:ASN.205-.;5DAL_B:GLY.206-.;5DAL_B:ASN.207-.;5DAL_K:PA0..-. 28.0 0.0 2.0 0.0 0.0 False False J . 5.0 35.0 20.0 35.0 False 16.31;15.08;16.03;13.88;13.85;17.83;16.36;18.74;19.31;19.47;20.33;19.51;18.52;21.11;26.47;23.57;22.24;23.19;23.3;22.26;19.57;19.57;18.1;21.39;21.39;19.63;19.63;23.36;24.39;25.33;25.33;31.76;28.28;26.69;26.69 16.309999465942383;15.079999923706055;16.030000686645508;13.880000114440918;13.850000381469727;17.829999923706055;16.35999870300293;18.740001678466797;19.309999465942383;19.469999313354492;20.329999923706055;19.510000228881836;18.520000457763672;21.110000610351562;26.469999313354492;23.56999969482422;22.240001678466797;23.190000534057617;23.299999237060547;22.260000228881836;19.56999969482422;19.56999969482422;18.100000381469727;21.389999389648438;21.389999389648438;19.630001068115234;19.630001068115234;23.35999870300293;24.389999389648438;25.329999923706055;25.329999923706055;31.760000228881836;28.280000686645508;26.690000534057617;26.690000534057617 17.130001068115234;17.800000190734863;16.899999618530273;16.65999984741211;16.515000343322754;19.309999465942383;19.3149995803833;20.300000190734863;21.190000534057617;20.47000026702881;21.760000228881836;22.25;22.030000686645508;22.030000686645508;23.5;23.80500030517578;24.225001335144043;23.8799991607666;24.250000953674316;23.299999237060547;16.429999351501465;16.73000144958496;16.989999771118164;19.52999973297119;20.030000686645508;18.8100004196167;18.8100004196167;20.105000495910645;22.0;21.600000381469727;21.389999389648438;24.21000099182129;24.119999885559082;25.329999923706055;24.21000099182129 True 35.0 20.0 0.0 0.6448838710784912 5.222837209701538 1.5 0.2125 0.1797 2.05 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.49 6.22 7345.0 0.9750503176038304 22.755738358014984 20.600000381469727 1.5 1.5 2.000 5DAL True 0.0327999999999999 False False 5DAL_GSH_J 5dal 2015-08-20 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.5 5dal__1__1.A_1.B__1.I_1.J_1.K 5dal 1 holo 72 39 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I;1.J;1.K B;B;B 4;5;6 5dal__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 81.94310000000002;14.744100000000003;73.02960000000002 [S][C][C](C(=O)[N][C]C(=O)[O])[N][C@H]([C][C][C](C(=O)O)[N])[O] [H]OC(=O)[C]([H])([N])[C][C]C(=[O])[N][C]([H])([C][S])C(=O)[N][C]C([O])=O 292.9742558160001 -2.46634 1.0 5.0 0.0 20.0 False False True True 9 24 15 1.A_99_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O3__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;2 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.L;1.I;1.M A;B;B 8;4;8 1.B_52_50;1.B_14_12;1.B_65_63;1.B_67_65;1.B_53_51;1.B_45_43;1.B_39_37;1.B_66_64;1.A_99_98 1.A_95_94;1.A_96_95;1.A_99_98;1.B_8_6;1.B_9_7;1.B_11_9;1.B_14_12;1.B_39_37;1.B_45_43;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_98_96;1.B_105_103;1.B_109_107;1.B_206_204 15.0 2.07 18.0 1.25 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['108.64'] ['18.57'] ['3.27'] ['2.56'] ['176.03'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.45', '-2.01', '5.40'] ['1.45', '1.50', '1.45'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['1.08', '0.38'] ['-3.72', '2.42'] ['110.01', '121.16'] ['SG2', 'N3'] ['2.84', '2.84'] ['0.51', '0.51'] ['5', '5'] Fail GSH -1722244 4 1B48__D__GSH 0.874 0.15 53.81 1.0 20.0 1.0 B 223.0 D 3.0 . True 0.169;0.131;0.1;0.119;0.186;0.157;0.139;0.138;0.153;0.172;0.1;0.164;0.159;0.144;0.142;0.171;0.152;0.104;0.142;0.184;0.194;0.148;0.192;0.199;0.251;0.184;0.142;0.137;0.094;0.166;0.122;0.12;0.149;0.129;0.159;0.147;0.205;0.234;0.239 -0.44;-0.615;-1.047;-0.552;0.101;-0.59;-0.814;-0.579;-0.351;-0.154;-0.805;-0.502;-0.2;-0.667;-0.705;-0.076;-0.304;-1.141;-0.705;0.019;0.444;-0.588;0.154;0.462;0.841;-0.109;-0.397;-0.726;-1.096;-0.478;-0.651;-1.022;-0.486;-0.716;-0.33;-0.506;0.189;0.154;0.811 0.906;0.949;0.939;0.901;0.898;0.864;0.9;0.911;0.949;0.91;0.963;0.881;0.959;0.961;0.935;0.876;0.939;0.969;0.931;0.942;0.747;0.874;0.879;0.946;0.954;0.956;0.917;0.887;0.962;0.91;0.963;0.967;0.948;0.908;0.952;0.917;0.886;0.905;0.825 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.71;31.31;31.61;32.1;33.42;33.25;40.04;40.93;42.01;45.38;38.6;34.96;42.24;42.35;41.06;46.01;49.63;55.14;41.64;36.9;34.3;31.88;27.6;37.84;39.87;35.62;36.49;32.98;36.1;39.04;35.16;38.9;43.48;40.63;41.13;48.93;52.31;52.33;53.78;49.84;47.76;45.98;46.63;52.62;54.23;56.46;58.75;59.55;59.89;55.84;56.31;54.17;51.37;50.23;52.75;56.17;61.38;64.11;66.17;65.0;66.23;47.41;43.23;42.31;36.61;41.65;41.48;39.0;40.14;38.32;37.49;37.45;37.55;33.54;34.75;37.99;39.25;31.31;27.84;28.2;25.58;27.57;26.07;25.44;17.19;41.69;48.2;50.8;48.83;50.76;54.32;57.35;53.25;55.94;52.73;55.1;45.42;44.7;43.07;44.38;41.38;42.75;42.91;43.85;46.84;51.38;59.57;60.07;58.19;54.16;58.03;43.31;38.17;32.81;26.21;38.33;41.25;41.38;38.52;30.31;34.19;35.73;33.3;34.15;40.14;26.49;41.79;60.22;61.41;61.73;59.99;60.75;58.65;53.84;60.21;64.94;64.01;62.46;58.61;65.86;69.93;71.1;69.55;71.66;71.43;70.67;65.14;66.84;68.79;67.44;66.83;71.34;73.5;73.15;72.86;65.28;62.87;62.01;60.9;61.8;62.08;63.08;63.3;64.94;66.33;61.82;58.93;57.96;59.32;57.34;58.68;53.41;46.16;46.42;46.01;43.47;48.62;55.42;57.25;55.78;57.05;55.31;56.3;45.94;48.22;51.11;50.52;53.81;56.08;56.39;55.7;54.92;55.92;57.31;59.27;56.19;56.3;56.64;55.21;56.92;52.86;49.14;46.3;51.39;51.39;49.07;50.79;53.56;50.8;50.02;46.0;44.67;43.99;42.74;44.38;45.83;44.04;46.06;53.58;51.71;51.13;51.96;54.12;54.78;56.99;56.07;47.88;42.63;41.89;41.03;41.79;39.95;36.22;38.49;37.8;37.79;40.58;38.33;33.73;36.88;32.7;35.4;35.39;30.55;28.48;23.57;27.84;26.84;31.09;26.27;23.61;20.88;15.08;23.76;34.43;42.08;47.52;52.14;50.69;53.34;22.22;27.3;29.55;30.85;24.7;31.86;33.33;31.5;29.27;37.82;38.74;37.6;35.15;52.68;50.03;49.79;50.28;47.37;50.31;50.89;53.65;53.92;54.24;53.89;61.06;61.88;60.56;59.29;62.73;63.65;63.62;61.23;61.99;59.7;60.6;61.46;61.94;63.16;61.22;59.75;63.43;65.29;66.75;60.12;59.24;58.67;55.57;58.82;59.0;61.11;59.73;58.33;57.44;56.53;57.07;53.65;50.6;53.97;54.72;51.91;52.23;52.71;51.98;51.81;52.24;50.53;47.91;53.69;55.39;54.98;54.25;64.93;70.01;73.15;72.6;74.78;74.26;74.47;52.59 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;9;5;9;12;12;13;13;12;5;12;9;9;9;13;9;10;9;12;5;10;8;8;9;9;8;10;8;12;6;9;12;13;8;8;9;10;12 11;8;8;4;8;11;11;12;12;11;4;11;8;8;8;12;8;9;8;11;4;9;7;7;8;8;7;9;7;11;5;8;11;12;7;7;8;9;12 11;8;8;4;8;11;11;12;12;11;4;11;8;8;8;12;8;9;8;11;4;9;7;7;8;8;7;9;7;11;5;8;11;12;7;7;8;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1B48_A:ARG.68-.;1B48_A:MET.93-.;1B48_A:ASP.96-.;1B48_A:GLY.97-.;1B48_A:ASP.100-.;1B48_A:ARG.126-.;1B48_A:ARG.130-.;1B48_A:TYR.131-.;1B48_B:TYR.8-.;1B48_B:PHE.9-.;1B48_B:GLY.13-.;1B48_B:ARG.14-.;1B48_B:MET.15-.;1B48_B:ILE.18-.;1B48_B:LEU.34-.;1B48_B:TYR.40-.;1B48_B:MET.43-.;1B48_B:GLN.44-.;1B48_B:LEU.49-.;1B48_B:PHE.51-.;1B48_B:GLY.52-.;1B48_B:GLN.53-.;1B48_B:VAL.54-.;1B48_B:PRO.55-.;1B48_B:LEU.56-.;1B48_B:LEU.64-.;1B48_B:THR.65-.;1B48_B:GLN.66-.;1B48_B:THR.67-.;1B48_B:ARG.68-.;1B48_B:ALA.69-.;1B48_B:ILE.70-.;1B48_B:PHE.110-.;1B48_B:TYR.211-.;1B48_B:VAL.215-.;1B48_B:VAL.218-.;1B48_B:LEU.219-.;1B48_B:LYS.220-.;1B48_B:PHE.221-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 39.74;44.96;46.89;41.56;50.67;43.73;46.08;47.82;44.94;50.87;53.47;56.01;47.16;53.49;50.38;62.8;70.76;74.99;74.35;75.46 39.7400016784668;44.96000289916992;46.88999938964844;41.560001373291016;50.66999816894531;43.72999954223633;46.08000183105469;47.81999969482422;44.94000244140625;50.869998931884766;53.470001220703125;56.0099983215332;47.15999984741211;53.4900016784668;50.380001068115234;62.79999923706055;70.75999450683594;74.98999786376953;74.35000610351562;75.45999908447266 46.864999771118164;48.619998931884766;44.94000244140625;45.48000144958496;42.62999725341797;50.380001068115234;50.869998931884766;51.38999938964844;53.71500015258789;51.38999938964844;53.3700008392334;53.64999771118164;53.329999923706055;51.380001068115234;53.64999771118164;55.94000244140625;55.97500038146973;56.189998626708984;56.29999923706055;56.0099983215332 False 20.0 20.0 0.0 0.1845190525054931 0.4267749786376953 2.6 0.317 0.244 27.48 4.79 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.55 0.23 3677.0 3.057103140480578 49.10180579315945 49.75 2.6 2.6 2.35 1B48 True 0.073 False False 1B48_GSH_D 1b48 1999-01-06 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.6 1b48__1__1.A_1.B__1.D 1b48 1 artifact 23 7 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044400,SCOP2__8025163,SCOP2__8032022,SCOP2__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044400,SCOP2B__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044400,SCOP2__8025163,SCOP2__8032022,SCOP2__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044400,SCOP2B__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472 1.D B 3 1b48__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 41.723800000000004;34.361200000000004;23.32475 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 23 7 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_96_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044400,SCOP2__8025163,SCOP2__8032022,SCOP2__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044400,SCOP2B__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472 1.A;1.B A;B 1;1 221;221 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8044400,SCOP2__8025163,SCOP2__8032022,SCOP2__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044400,SCOP2B__8037542,Pfam__PF02798,Pfam__PF00043,UniProt__P24472 1.F B 4 1.B_68_67;1.B_67_66;1.B_54_53;1.A_96_95;1.A_130_129 1.A_96_95;1.A_100_99;1.A_126_125;1.A_130_129;1.B_8_7;1.B_9_8;1.B_14_13;1.B_40_39;1.B_44_43;1.B_49_48;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_70_69;1.B_215_214;1.B_219_218;1.B_220_219 16.0 1.9 18.0 3.28 23.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['2242', '2112', '117', '116', '1178', '1624', '285', '285'] ['118.88', '119.58', '36.84', '69.93', '94.70', '94.38', '66.03', '66.38'] ['32.13', '32.87', '8.80', '25.28', '4.27', '4.06', '16.16', '15.09'] ['0.50', '0.35', '19.90', '21.52', '55.75', '33.91', '12.59', '20.46'] ['0.67', '0.57', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00'] ['-163.69', '15.82', '-100.41', '143.69', '-78.75', '100.44', '71.06', '-108.61'] ['CB1,CA1', 'O11,C1', 'O12,C1', 'OE1,CD1', 'CD1,N2', 'O31,C3'] ['31', '7201', '7199', '10000', '1901', '9832'] ['1.53', '1.22', '1.30', '1.23', '1.34', '1.22'] ['0.02', '0.03', '0.03', '0.02', '0.02', '0.03'] ['0.03', '0.00', '0.00', '0.00', '0.00', '0.00'] ['3.50', '2.45', '2.51', '3.10', '2.39', '2.30'] ['1.60', '1.29', '1.38', '1.29', '1.39', '1.29'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '639', '639', '7200', '2669', '1899', '746', '3342', '3515', '1637', '34'] ['110.17', '122.14', '113.38', '124.09', '122.02', '122.95', '121.65', '111.16', '120.45', '122.99', '114.19'] ['2.62', '3.53', '3.41', '2.27', '1.83', '1.69', '2.57', '2.72', '2.10', '2.15', '1.12'] ['1.83', '0.54', '0.02', '0.42', '0.03', '0.02', '0.05', '0.00', '0.23', '0.39', '7.37'] ['-2.87', '2.30', '2.14', '-6.61', '2.91', '-2.69', '-2.15', '-2.02', '-4.53', '6.31', '-9.32'] ['102.65', '130.23', '120.68', '109.09', '127.34', '118.41', '116.11', '105.66', '110.93', '136.53', '103.72'] ['SG2', 'O11'] ['2.59', '2.13'] ['0.51', '0.48'] ['90', '114'] Fail GSH -1723338 203 2CAQ__B__GSH 0.774 0.178 29.67 1.0 20.0 1.0 A 1208.0 B 2.0 . True 0.151;0.098;0.098;0.158;0.117;0.157;0.191;0.115;0.074;0.08;0.078;0.094;0.081;0.094;0.076;0.083;0.108;0.095;0.166;0.096;0.14;0.164;0.123;0.154;0.469 0.634;-0.292;-0.336;0.614;-0.227;0.979;1.275;-0.642;-1.109;-0.595;-0.629;-0.696;-0.651;-0.411;-0.853;-0.821;-0.655;-0.463;0.756;-0.374;0.244;0.106;-0.018;0.767;6.358 0.906;0.948;0.985;0.978;0.974;0.842;0.922;0.923;0.938;0.944;0.957;0.969;0.981;0.95;0.979;0.988;0.969;0.978;0.97;0.986;0.98;0.974;0.93;0.889;0.638 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9;0.9166666666666666;1.0 24.41;26.7;28.28;28.83;26.8;26.79;27.83;27.94;27.88;28.89;28.24;26.82;25.04;23.45;23.5;18.38;17.78;17.05;16.45;17.99;15.17;15.55;15.51;16.03;15.48;16.25;15.49;15.14;15.33;14.04;14.85;15.61;14.48;15.44;37.89;36.89;36.78;36.72;36.32;36.01;35.2;34.94;35.13;35.53;35.18;34.87;35.17;35.23;36.68;36.4;36.04;36.19;36.51;36.65;36.65;33.39;33.43;33.81;33.41;33.29;32.75;33.42;33.42;32.09;33.81;33.07;32.95;32.91;32.98;32.4;32.05;32.23;30.55;29.41;28.38;28.87;27.2;25.31;24.15;24.05;19.71;19.06;18.84;18.49;18.96;18.98;17.76;16.61;18.33;18.18;17.73;17.02;17.98;18.87;18.41;17.74;17.9;18.38;18.69;17.75;18.5;18.25;17.21;16.99;17.74;19.02;19.37;18.69;16.3;15.48;14.84;14.76;15.42;16.47;15.8;14.1;13.39;13.54;12.65;13.43;13.77;14.68;15.25;14.63;13.78;14.33;14.33;14.45;14.49;15.73;14.62;14.82;14.37;14.57;15.21;16.3;18.19;15.86;14.07;13.34;12.95;12.57;13.25;12.6;12.98;12.69;12.34;12.99;13.18;12.07;14.2;14.35;15.33;15.39;15.07;15.79;18.17;22.66;23.82;24.89;17.99;19.39;19.35;20.05;20.01;22.26;24.7;23.86;23.9;23.8;23.35;24.87;25.25;25.67;25.8;27.23;26.91;26.91;27.69;28.8;28.23;29.43;38.71;41.55;41.99;42.3;41.56;42.89;44.78;44.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;6;7;9;15;8;10;9;5;5;9;8;6;9;8;10;7;9;6;9;10;11;13;9 11;4;5;6;8;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8 11;4;5;6;8;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CAQ_A:PHE.11-.;2CAQ_A:GLY.15-.;2CAQ_A:ALA.17-.;2CAQ_A:SER.19-.;2CAQ_A:ILE.20-.;2CAQ_A:TRP.41-.;2CAQ_A:PRO.42-.;2CAQ_A:LYS.45-.;2CAQ_A:ILE.48-.;2CAQ_A:GLY.50-.;2CAQ_A:GLY.51-.;2CAQ_A:LEU.53-.;2CAQ_A:PRO.54-.;2CAQ_A:ALA.55-.;2CAQ_A:MET.68-.;2CAQ_A:VAL.69-.;2CAQ_A:GLU.70-.;2CAQ_A:SER.71-.;2CAQ_A:LEU.72-.;2CAQ_A:ALA.73-.;2CAQ_A:ILE.74-.;2CAQ_A:GLU.103-.;2CAQ_A:HIS.107-.;2CAQ_A:TYR.110-.;2CAQ_A:MET.114-. 4.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 19.7;23.79;18.34;15.67;20.25;24.47;22.22;25.16;22.36;24.04;29.75;29.61;23.97;35.52;50.66;33.96;39.45;43.79;49.94;40.85 19.700000762939453;23.790000915527344;18.34000015258789;15.670000076293945;20.25;24.469999313354492;22.220001220703125;25.15999984741211;22.35999870300293;24.040000915527344;29.75;29.610000610351562;23.969999313354492;35.52000045776367;50.65999984741211;33.96000289916992;39.45000076293945;43.790000915527344;49.94000244140625;40.849998474121094 18.854999542236328;19.1200008392334;18.449999809265137;18.255000114440918;18.3799991607666;19.84000015258789;20.260000228881836;21.190000534057617;21.835000038146973;22.44999885559082;24.005000114440918;25.234999656677246;25.309999465942383;23.875;26.790000915527344;26.11500072479248;27.90999984741211;28.889999389648438;29.0;33.38999938964844 False 20.0 20.0 0.0 0.133157730102539 0.2868392467498779 2.0 0.2400 0.188 14.9 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 5.39 1940.0 2.2889613050565254 23.956855504386763 20.920000076293945 2.0 2.0 10.3 2CAQ True 0.0519999999999999 False False 2CAQ_GSH_B 2caq 2005-12-22 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.0 2caq__1__1.A_2.A__1.B 2caq 1 artifact 16 13 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.B A 2 2caq__1__1.B 1 B GSH SMALLMOLECULE cofactor 10 7.297149999999999;11.028050000000002;42.4369 SC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 16 13 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_52_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_16_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_104_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.E;2.E A;A 5;5 1.A_70_66;1.A_71_67;1.A_72_68;1.A_53_49;1.A_52_48;1.A_16_12;1.A_45_41;2.A_104_100 1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;2.A_100_96;2.A_101_97;2.A_104_100;2.A_131_127 14.0 2.19 18.0 2.98 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '117', '843'] ['82.51', '86.32', '71.77', '70.41', '57.93', '104.63', '97.01'] ['21.43', '20.10', '27.59', '26.51', '16.85', '17.64', '35.77'] ['25.71', '0.09', '0.53', '1.26', '5.23', '0.90', '24.84'] ['0.00', '0.44', '2.73', '2.28', '0.27', '2.56', '0.00'] ['109.45', '-72.83', '-24.12', '153.61', '-133.71', '171.86', '2.79'] ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['7199', '10000', '1901', '10000', '1637'] ['1.30', '1.23', '1.34', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.28', '4.95', '-3.73', '5.00', '-2.67'] ['1.23', '1.33', '1.26', '1.33', '1.27'] ['CB1,CA1,C1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['93', '34', '34', '655', '241'] ['110.30', '111.28', '114.19', '121.37', '113.06'] ['2.38', '1.43', '1.12', '2.48', '3.08'] ['1.33', '10.69', '0.67', '2.25', '0.81'] ['2.91', '-9.17', '-2.17', '8.96', '2.82'] ['117.23', '98.20', '111.76', '143.57', '121.76'] ['O31'] ['1.99'] ['0.46'] ['48'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1723341 206 2CAQ__B__GSH 0.774 0.178 29.67 1.0 20.0 1.0 A 1208.0 B 2.0 . True 0.151;0.098;0.098;0.158;0.117;0.157;0.191;0.115;0.074;0.08;0.078;0.094;0.081;0.094;0.076;0.083;0.108;0.095;0.166;0.096;0.14;0.164;0.123;0.154;0.469 0.634;-0.292;-0.336;0.614;-0.227;0.979;1.275;-0.642;-1.109;-0.595;-0.629;-0.696;-0.651;-0.411;-0.853;-0.821;-0.655;-0.463;0.756;-0.374;0.244;0.106;-0.018;0.767;6.358 0.906;0.948;0.985;0.978;0.974;0.842;0.922;0.923;0.938;0.944;0.957;0.969;0.981;0.95;0.979;0.988;0.969;0.978;0.97;0.986;0.98;0.974;0.93;0.889;0.638 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9;0.9166666666666666;1.0 24.41;26.7;28.28;28.83;26.8;26.79;27.83;27.94;27.88;28.89;28.24;26.82;25.04;23.45;23.5;18.38;17.78;17.05;16.45;17.99;15.17;15.55;15.51;16.03;15.48;16.25;15.49;15.14;15.33;14.04;14.85;15.61;14.48;15.44;37.89;36.89;36.78;36.72;36.32;36.01;35.2;34.94;35.13;35.53;35.18;34.87;35.17;35.23;36.68;36.4;36.04;36.19;36.51;36.65;36.65;33.39;33.43;33.81;33.41;33.29;32.75;33.42;33.42;32.09;33.81;33.07;32.95;32.91;32.98;32.4;32.05;32.23;30.55;29.41;28.38;28.87;27.2;25.31;24.15;24.05;19.71;19.06;18.84;18.49;18.96;18.98;17.76;16.61;18.33;18.18;17.73;17.02;17.98;18.87;18.41;17.74;17.9;18.38;18.69;17.75;18.5;18.25;17.21;16.99;17.74;19.02;19.37;18.69;16.3;15.48;14.84;14.76;15.42;16.47;15.8;14.1;13.39;13.54;12.65;13.43;13.77;14.68;15.25;14.63;13.78;14.33;14.33;14.45;14.49;15.73;14.62;14.82;14.37;14.57;15.21;16.3;18.19;15.86;14.07;13.34;12.95;12.57;13.25;12.6;12.98;12.69;12.34;12.99;13.18;12.07;14.2;14.35;15.33;15.39;15.07;15.79;18.17;22.66;23.82;24.89;17.99;19.39;19.35;20.05;20.01;22.26;24.7;23.86;23.9;23.8;23.35;24.87;25.25;25.67;25.8;27.23;26.91;26.91;27.69;28.8;28.23;29.43;38.71;41.55;41.99;42.3;41.56;42.89;44.78;44.39 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;6;7;9;15;8;10;9;5;5;9;8;6;9;8;10;7;9;6;9;10;11;13;9 11;4;5;6;8;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8 11;4;5;6;8;14;7;9;8;4;4;8;7;5;8;7;9;6;8;5;8;9;10;12;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2CAQ_A:PHE.11-.;2CAQ_A:GLY.15-.;2CAQ_A:ALA.17-.;2CAQ_A:SER.19-.;2CAQ_A:ILE.20-.;2CAQ_A:TRP.41-.;2CAQ_A:PRO.42-.;2CAQ_A:LYS.45-.;2CAQ_A:ILE.48-.;2CAQ_A:GLY.50-.;2CAQ_A:GLY.51-.;2CAQ_A:LEU.53-.;2CAQ_A:PRO.54-.;2CAQ_A:ALA.55-.;2CAQ_A:MET.68-.;2CAQ_A:VAL.69-.;2CAQ_A:GLU.70-.;2CAQ_A:SER.71-.;2CAQ_A:LEU.72-.;2CAQ_A:ALA.73-.;2CAQ_A:ILE.74-.;2CAQ_A:GLU.103-.;2CAQ_A:HIS.107-.;2CAQ_A:TYR.110-.;2CAQ_A:MET.114-. 4.0 0.0 2.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 19.7;23.79;18.34;15.67;20.25;24.47;22.22;25.16;22.36;24.04;29.75;29.61;23.97;35.52;50.66;33.96;39.45;43.79;49.94;40.85 19.700000762939453;23.790000915527344;18.34000015258789;15.670000076293945;20.25;24.469999313354492;22.220001220703125;25.15999984741211;22.35999870300293;24.040000915527344;29.75;29.610000610351562;23.969999313354492;35.52000045776367;50.65999984741211;33.96000289916992;39.45000076293945;43.790000915527344;49.94000244140625;40.849998474121094 18.854999542236328;19.1200008392334;18.449999809265137;18.255000114440918;18.3799991607666;19.84000015258789;20.260000228881836;21.190000534057617;21.835000038146973;22.44999885559082;24.005000114440918;25.234999656677246;25.309999465942383;23.875;26.790000915527344;26.11500072479248;27.90999984741211;28.889999389648438;29.0;33.38999938964844 False 20.0 20.0 0.0 0.133157730102539 0.2868392467498779 2.0 0.2400 0.188 14.9 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.47 5.39 1940.0 2.2889613050565254 23.956855504386763 20.920000076293945 2.0 2.0 10.3 2CAQ True 0.0519999999999999 False False 2CAQ_GSH_B 2caq 2005-12-22 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 2.0 2caq__1__1.A_2.A__2.B 2caq 1 artifact 16 13 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 2.B A 2 2caq__1__2.B 2 B GSH SMALLMOLECULE cofactor 10 -13.199099999999998;-0.8055;52.134100000000004 SC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 16 13 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_70_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_70_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_52_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;2.A_52_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_104_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.A;2.A A;A 1;1 211;211 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2__8038602,SCOP2__8026222,SCOP2__8026223,SCOP2__8038601,Pfam__PF00043,Pfam__PF02798,UniProt__P30113 1.E;2.E A;A 5;5 2.A_53_49;2.A_70_66;2.A_52_48;2.A_45_41;2.A_16_12;2.A_71_67;1.A_104_100 1.A_100_96;1.A_101_97;1.A_104_100;1.A_131_127;2.A_11_7;2.A_16_12;2.A_41_37;2.A_45_41;2.A_51_47;2.A_52_48;2.A_53_49;2.A_54_50;2.A_69_65;2.A_70_66;2.A_71_67;2.A_72_68 14.0 2.19 18.0 2.98 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '117', '843'] ['82.51', '86.32', '71.77', '70.41', '57.93', '104.63', '97.01'] ['21.43', '20.10', '27.59', '26.51', '16.85', '17.64', '35.77'] ['25.71', '0.09', '0.53', '1.26', '5.23', '0.90', '24.84'] ['0.00', '0.44', '2.73', '2.28', '0.27', '2.56', '0.00'] ['109.45', '-72.83', '-24.12', '153.61', '-133.71', '171.86', '2.79'] ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['7199', '10000', '1901', '10000', '1637'] ['1.30', '1.23', '1.34', '1.23', '1.33'] ['0.03', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-2.28', '4.95', '-3.73', '5.00', '-2.67'] ['1.23', '1.33', '1.26', '1.33', '1.27'] ['CB1,CA1,C1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['93', '34', '34', '655', '241'] ['110.30', '111.28', '114.19', '121.37', '113.06'] ['2.38', '1.43', '1.12', '2.48', '3.08'] ['1.33', '10.69', '0.67', '2.25', '0.81'] ['2.91', '-9.17', '-2.17', '8.96', '2.82'] ['117.23', '98.20', '111.76', '143.57', '121.76'] ['O31'] ['1.99'] ['0.46'] ['48'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1727311 87 1LBK__D__GSH__A 0.925 0.124 18.72 1.0 40.0 1.0 A 504.0 D 3.0 . A True 0.077;0.089;0.093;0.089;0.069;0.057;0.097;0.119;0.284;0.124;0.073;0.09;0.086;0.103;0.134;0.082;0.094;0.096;0.076;0.072;0.083;0.082;0.1;0.092;0.098;0.094;0.1;0.217;0.155;0.17;0.263;0.427;0.109;0.099;0.108;0.087;0.113;0.803 -0.594;-0.374;-0.338;-0.234;-0.969;-0.887;-0.34;0.484;2.415;-0.322;-0.485;-0.296;-0.288;-0.396;0.488;-0.436;-0.758;-0.158;-0.815;-0.665;-0.525;-0.46;-0.274;-0.696;-0.52;0.043;-0.274;2.617;0.576;0.405;1.702;7.043;-0.158;-0.055;-0.47;-0.509;-0.482;nan 0.967;0.962;0.949;0.975;0.97;0.984;0.948;0.909;0.79;0.905;0.977;0.954;0.954;0.934;0.951;0.958;0.959;0.941;0.968;0.985;0.967;0.971;0.955;0.962;0.952;0.965;0.936;0.842;0.795;0.839;0.768;0.323;0.936;0.962;0.98;0.96;0.921;0.613 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;10;10;9;9;5;10;9;10;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;8;4;9;8;9;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;8;4;9;8;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LBK_A:TYR.7-.;1LBK_A:PHE.8-.;1LBK_A:VAL.10-.;1LBK_A:GLY.12-.;1LBK_A:ARG.13-.;1LBK_A:CYS.14-.;1LBK_A:LEU.17-.;1LBK_A:TRP.38-.;1LBK_A:GLN.39-.;1LBK_A:LYS.44-.;1LBK_A:CYS.47-.;1LBK_A:TYR.49-.;1LBK_A:GLY.50-.;1LBK_A:GLN.51-.;1LBK_A:LEU.52-.;1LBK_A:PRO.53-.;1LBK_A:LYS.54-.;1LBK_A:TYR.63-.;1LBK_A:GLN.64-.;1LBK_A:SER.65-.;1LBK_A:ASN.66-.;1LBK_A:THR.67-.;1LBK_A:ILE.68-.;1LBK_A:GLU.97-.;1LBK_A:ARG.100-.;1LBK_A:CYS.101-.;1LBK_A:ILE.104-.;1LBK_A:TYR.108-.;1LBK_A:ASP.204-.;1LBK_A:GLU.205-.;1LBK_A:LYS.206-.;1LBK_A:LEU.208-.;1LBK_B:ASP.94-.;1LBK_B:GLY.95-.;1LBK_B:GLU.97-.;1LBK_B:ASP.98-.;1LBK_B:LYS.102-.;1LBK_E:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 13.8;15.72;13.1;11.78;14.41;14.53;16.42;16.56;16.7;16.47;17.9;16.81;15.41;19.99;24.53;17.82;18.2;19.62;20.05;19.54 13.800000190734863;15.720000267028809;13.100000381469727;11.779999732971191;14.40999984741211;14.529999732971191;16.420000076293945;16.559999465942383;16.700000762939453;16.469999313354492;17.899999618530273;16.809999465942383;15.40999984741211;19.989999771118164;24.530000686645508;17.81999969482422;18.200000762939453;19.6200008392334;20.049999237060547;19.540000915527344 14.569999694824219;15.0600004196167;15.15000057220459;15.155000686645508;14.820000648498535;15.869999885559082;15.949999809265137;16.47499942779541;17.21000099182129;16.994999885559082;17.549999237060547;18.200000762939453;17.920000076293945;17.72000026702881;19.72000026702881;19.09000015258789;19.690000534057617;19.52500057220459;20.40999984741211;18.854999542236328 True 20.0 20.0 0.0 0.1999833583831787 1.2752492427825928 1.86 0.224 0.198 6.82 1.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 6.73 3831.0 1.5493080347899195 24.43627283749873 21.849998474121094 1.86 1.86 6.7 1LBK True 0.0259999999999999 False False 1LBK_GSH_D 1lbk 2002-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.86 1lbk__1__1.A__1.D 1lbk 1 artifact 18 14 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D A 3 1lbk__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -11.190699999999998;35.036;2.6127000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H A 5 1.A_13_12;1.A_52_51;1.A_64_63;1.A_66_65;1.A_44_43;1.A_65_64;1.A_51_50 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.A_205_204;1.B_94_93;1.B_98_97 15.0 0.8 18.0 0.75 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['92.99', '41.47'] ['14.08', '32.66'] ['10.54', '10.05'] ['0.00', '0.00'] ['-159.59', '80.20'] ['O31'] ['2.10'] ['0.51'] ['13'] Fail GSH -1727312 88 1LBK__D__GSH__B 0.925 0.124 18.72 1.0 40.0 1.0 A 504.0 D 3.0 . B False 0.077;0.089;0.093;0.089;0.069;0.057;0.097;0.119;0.284;0.124;0.073;0.09;0.086;0.103;0.134;0.082;0.094;0.096;0.076;0.072;0.083;0.082;0.1;0.092;0.098;0.094;0.1;0.217;0.155;0.17;0.263;0.427;0.109;0.099;0.108;0.087;0.113;0.803 -0.594;-0.374;-0.338;-0.234;-0.969;-0.887;-0.34;0.484;2.415;-0.322;-0.485;-0.296;-0.288;-0.396;0.488;-0.436;-0.758;-0.158;-0.815;-0.665;-0.525;-0.46;-0.274;-0.696;-0.52;0.043;-0.274;2.617;0.576;0.405;1.702;7.043;-0.158;-0.055;-0.47;-0.509;-0.482;nan 0.967;0.962;0.949;0.975;0.97;0.984;0.948;0.909;0.79;0.905;0.977;0.954;0.954;0.934;0.951;0.958;0.959;0.941;0.968;0.985;0.967;0.971;0.955;0.962;0.952;0.965;0.936;0.842;0.795;0.839;0.768;0.323;0.936;0.962;0.98;0.96;0.921;0.613 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;10;10;9;9;5;10;9;10;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;8;4;9;8;9;5 12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;8;4;9;8;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LBK_A:TYR.7-.;1LBK_A:PHE.8-.;1LBK_A:VAL.10-.;1LBK_A:GLY.12-.;1LBK_A:ARG.13-.;1LBK_A:CYS.14-.;1LBK_A:LEU.17-.;1LBK_A:TRP.38-.;1LBK_A:GLN.39-.;1LBK_A:LYS.44-.;1LBK_A:CYS.47-.;1LBK_A:TYR.49-.;1LBK_A:GLY.50-.;1LBK_A:GLN.51-.;1LBK_A:LEU.52-.;1LBK_A:PRO.53-.;1LBK_A:LYS.54-.;1LBK_A:TYR.63-.;1LBK_A:GLN.64-.;1LBK_A:SER.65-.;1LBK_A:ASN.66-.;1LBK_A:THR.67-.;1LBK_A:ILE.68-.;1LBK_A:GLU.97-.;1LBK_A:ARG.100-.;1LBK_A:CYS.101-.;1LBK_A:ILE.104-.;1LBK_A:TYR.108-.;1LBK_A:ASP.204-.;1LBK_A:GLU.205-.;1LBK_A:LYS.206-.;1LBK_A:LEU.208-.;1LBK_B:ASP.94-.;1LBK_B:GLY.95-.;1LBK_B:GLU.97-.;1LBK_B:ASP.98-.;1LBK_B:LYS.102-.;1LBK_E:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 20.0 False 15.04;17.2;14.91;13.48;15.63;16.76;19.12;19.94;19.91;20.56;22.82;21.64;21.16;24.95;31.38;22.15;22.12;22.77;23.49;21.91 13.800000190734863;15.720000267028809;13.100000381469727;11.779999732971191;14.40999984741211;14.529999732971191;16.420000076293945;16.559999465942383;16.700000762939453;16.469999313354492;17.899999618530273;16.809999465942383;15.40999984741211;19.989999771118164;24.530000686645508;17.81999969482422;18.200000762939453;19.6200008392334;20.049999237060547;19.540000915527344 14.569999694824219;15.0600004196167;15.15000057220459;15.155000686645508;14.820000648498535;15.869999885559082;15.949999809265137;16.47499942779541;17.21000099182129;16.994999885559082;17.549999237060547;18.200000762939453;17.920000076293945;17.72000026702881;19.72000026702881;19.09000015258789;19.690000534057617;19.52500057220459;20.40999984741211;18.854999542236328 False 20.0 20.0 0.0 0.2188231945037841 1.2752492427825928 1.86 0.224 0.198 6.82 1.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 6.73 3831.0 1.5493080347899195 24.43627283749873 21.849998474121094 1.86 1.86 6.7 1LBK True 0.0259999999999999 False False 1LBK_GSH_D 1lbk 2002-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.86 1lbk__1__1.A__1.D 1lbk 1 artifact 18 14 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.D A 3 1lbk__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -11.190699999999998;35.036;2.6127000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 14 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.H A 5 1.A_13_12;1.A_52_51;1.A_64_63;1.A_66_65;1.A_44_43;1.A_65_64;1.A_51_50 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.A_108_107;1.A_205_204;1.B_94_93;1.B_98_97 15.0 0.86 18.0 0.72 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.77'] ['48.61'] ['0.20'] ['4.14'] ['-26.76'] Fail GSH -1727315 91 1LBK__G__GSH__A 0.933 0.122 17.89 1.0 40.0 1.0 B 503.0 G 3.0 . A True 0.082;0.094;0.092;0.07;0.1;0.114;0.08;0.099;0.112;0.085;0.1;0.077;0.102;0.101;0.2;0.149;0.081;0.07;0.058;0.093;0.143;0.079;0.091;0.07;0.09;0.066;0.086;0.112;0.095;0.108;0.085;0.077;0.088;0.199;0.146;0.196;0.278;0.404;0.803 -0.589;-0.145;-0.696;-0.78;-0.273;-0.467;-0.525;-0.142;0.084;-0.305;-0.489;-0.384;-0.228;0.033;1.11;0.042;-0.284;-0.755;-0.787;-0.551;0.689;-0.493;-0.802;-0.755;-0.598;-0.772;-0.475;0.127;-0.388;-0.47;-0.721;-0.384;-0.548;2.204;0.432;0.773;1.92;6.528;nan 0.972;0.965;0.962;0.973;0.943;0.94;0.963;0.955;0.956;0.973;0.94;0.978;0.943;0.942;0.788;0.899;0.978;0.976;0.983;0.924;0.952;0.983;0.965;0.965;0.96;0.978;0.961;0.956;0.936;0.98;0.947;0.96;0.954;0.852;0.827;0.763;0.744;0.323;0.613 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;10;10;9;5 8;4;9;8;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;5 8;4;9;8;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LBK_A:ASP.94-.;1LBK_A:GLY.95-.;1LBK_A:GLU.97-.;1LBK_A:ASP.98-.;1LBK_A:LEU.99-.;1LBK_A:LYS.102-.;1LBK_B:TYR.7-.;1LBK_B:PHE.8-.;1LBK_B:VAL.10-.;1LBK_B:GLY.12-.;1LBK_B:ARG.13-.;1LBK_B:CYS.14-.;1LBK_B:LEU.17-.;1LBK_B:TRP.38-.;1LBK_B:GLN.39-.;1LBK_B:LYS.44-.;1LBK_B:CYS.47-.;1LBK_B:TYR.49-.;1LBK_B:GLY.50-.;1LBK_B:GLN.51-.;1LBK_B:LEU.52-.;1LBK_B:PRO.53-.;1LBK_B:LYS.54-.;1LBK_B:TYR.63-.;1LBK_B:GLN.64-.;1LBK_B:SER.65-.;1LBK_B:ASN.66-.;1LBK_B:THR.67-.;1LBK_B:ILE.68-.;1LBK_B:GLU.97-.;1LBK_B:ARG.100-.;1LBK_B:CYS.101-.;1LBK_B:ILE.104-.;1LBK_B:TYR.108-.;1LBK_B:ASP.204-.;1LBK_B:GLU.205-.;1LBK_B:LYS.206-.;1LBK_B:LEU.208-.;1LBK_E:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 20.0 False 12.65;14.48;12.78;11.42;12.41;14.31;14.56;15.2;12.91;16.18;17.34;16.94;14.15;19.5;23.98;16.99;18.86;19.24;20.2;18.07 12.65000057220459;14.479999542236328;12.779999732971191;11.420000076293945;12.40999984741211;14.3100004196167;14.5600004196167;15.199999809265137;12.90999984741211;16.18000030517578;17.34000015258789;16.940000534057617;14.15000057220459;19.5;23.979999542236328;16.989999771118164;18.85999870300293;19.240001678466797;20.200000762939453;18.06999969482422 14.90999984741211;15.095000267028809;14.899999618530273;14.8100004196167;14.479999542236328;15.720000267028809;16.05500030517578;16.720001220703125;17.09000015258789;17.03499984741211;17.35499858856201;18.14000129699707;17.885000228881836;17.35499858856201;19.5;19.36500072479248;19.899999618530273;19.899999618530273;21.005000114440918;19.605000495910645 True 20.0 20.0 0.0 0.2105743885040283 1.2752492427825928 1.86 0.224 0.198 6.82 1.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 6.73 3831.0 1.5493080347899195 24.43627283749873 21.849998474121094 1.86 1.86 6.7 1LBK True 0.0259999999999999 False False 1LBK_GSH_G 1lbk 2002-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.86 1lbk__1__1.A_1.B__1.G 1lbk 1 artifact 19 16 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G B 3 1lbk__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 11.00865;35.09960000000001;-4.0672 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 16 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I B 5 1.B_65_64;1.B_44_43;1.B_52_51;1.B_13_12;1.B_51_50;1.B_64_63;1.B_66_65;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107;1.B_205_204 15.0 0.83 18.0 0.75 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['88.16', '43.44'] ['12.67', '28.80'] ['15.64', '14.46'] ['0.00', '0.00'] ['-154.50', '84.60'] ['O31'] ['2.12'] ['0.49'] ['19'] Fail GSH -1727316 92 1LBK__G__GSH__B 0.933 0.122 17.89 1.0 40.0 1.0 B 503.0 G 3.0 . B False 0.082;0.094;0.092;0.07;0.1;0.114;0.08;0.099;0.112;0.085;0.1;0.077;0.102;0.101;0.2;0.149;0.081;0.07;0.058;0.093;0.143;0.079;0.091;0.07;0.09;0.066;0.086;0.112;0.095;0.108;0.085;0.077;0.088;0.199;0.146;0.196;0.278;0.404;0.803 -0.589;-0.145;-0.696;-0.78;-0.273;-0.467;-0.525;-0.142;0.084;-0.305;-0.489;-0.384;-0.228;0.033;1.11;0.042;-0.284;-0.755;-0.787;-0.551;0.689;-0.493;-0.802;-0.755;-0.598;-0.772;-0.475;0.127;-0.388;-0.47;-0.721;-0.384;-0.548;2.204;0.432;0.773;1.92;6.528;nan 0.972;0.965;0.962;0.973;0.943;0.94;0.963;0.955;0.956;0.973;0.94;0.978;0.943;0.942;0.788;0.899;0.978;0.976;0.983;0.924;0.952;0.983;0.965;0.965;0.96;0.978;0.961;0.956;0.936;0.98;0.947;0.96;0.954;0.852;0.827;0.763;0.744;0.323;0.613 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;9;10;13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;10;10;9;5 8;4;9;8;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;5 8;4;9;8;8;9;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;9;9;9;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1LBK_A:ASP.94-.;1LBK_A:GLY.95-.;1LBK_A:GLU.97-.;1LBK_A:ASP.98-.;1LBK_A:LEU.99-.;1LBK_A:LYS.102-.;1LBK_B:TYR.7-.;1LBK_B:PHE.8-.;1LBK_B:VAL.10-.;1LBK_B:GLY.12-.;1LBK_B:ARG.13-.;1LBK_B:CYS.14-.;1LBK_B:LEU.17-.;1LBK_B:TRP.38-.;1LBK_B:GLN.39-.;1LBK_B:LYS.44-.;1LBK_B:CYS.47-.;1LBK_B:TYR.49-.;1LBK_B:GLY.50-.;1LBK_B:GLN.51-.;1LBK_B:LEU.52-.;1LBK_B:PRO.53-.;1LBK_B:LYS.54-.;1LBK_B:TYR.63-.;1LBK_B:GLN.64-.;1LBK_B:SER.65-.;1LBK_B:ASN.66-.;1LBK_B:THR.67-.;1LBK_B:ILE.68-.;1LBK_B:GLU.97-.;1LBK_B:ARG.100-.;1LBK_B:CYS.101-.;1LBK_B:ILE.104-.;1LBK_B:TYR.108-.;1LBK_B:ASP.204-.;1LBK_B:GLU.205-.;1LBK_B:LYS.206-.;1LBK_B:LEU.208-.;1LBK_E:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 20.0 False 13.22;15.56;13.83;12.24;12.73;15.9;17.33;18.51;17.04;19.94;22.39;21.68;19.91;24.15;30.58;22.06;23.2;23.48;23.91;23.44 12.65000057220459;14.479999542236328;12.779999732971191;11.420000076293945;12.40999984741211;14.3100004196167;14.5600004196167;15.199999809265137;12.90999984741211;16.18000030517578;17.34000015258789;16.940000534057617;14.15000057220459;19.5;23.979999542236328;16.989999771118164;18.85999870300293;19.240001678466797;20.200000762939453;18.06999969482422 14.90999984741211;15.095000267028809;14.899999618530273;14.8100004196167;14.479999542236328;15.720000267028809;16.05500030517578;16.720001220703125;17.09000015258789;17.03499984741211;17.35499858856201;18.14000129699707;17.885000228881836;17.35499858856201;19.5;19.36500072479248;19.899999618530273;19.899999618530273;21.005000114440918;19.605000495910645 True 20.0 20.0 0.0 0.2002074718475341 1.2752492427825928 1.86 0.224 0.198 6.82 1.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.0 6.73 3831.0 1.5493080347899195 24.43627283749873 21.849998474121094 1.86 1.86 6.7 1LBK True 0.0259999999999999 False False 1LBK_GSH_G 1lbk 2002-04-04 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.86 1lbk__1__1.A_1.B__1.G 1lbk 1 artifact 19 16 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G B 3 1lbk__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 11.00865;35.09960000000001;-4.0672 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 16 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_51_type:hydrophobic_contacts;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.I B 5 1.B_65_64;1.B_44_43;1.B_52_51;1.B_13_12;1.B_51_50;1.B_64_63;1.B_66_65;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107;1.B_205_204 15.0 0.86 18.0 0.73 23.0 ['O12,C1,CA1,N1'] ['677'] ['117.89'] ['48.70'] ['0.33'] ['4.28'] ['-26.59'] ['O31'] ['2.14'] ['0.48'] ['24'] Fail GSH -1739097 122 3FZ5__E__GSH 0.769 0.369 24.21 0.5 20.0 1.0 A 201.0 E 2.0 . True 0.147;0.139;0.156;0.136;0.133;0.156;0.125;0.113;0.153;0.173;0.164;0.166;0.197;0.249;0.242;0.159;0.144;0.16;0.142;0.164;0.137;0.163;0.182;0.112;0.12;0.121;0.147;0.122;0.146;0.17;0.2;0.187;0.181;0.157;0.231;0.124;0.138;0.152;0.16;0.142;0.128;0.398 -0.026;-0.322;-0.094;-0.225;-0.272;0.157;-0.489;-0.579;-0.087;0.248;0.248;0.232;0.475;1.525;0.539;0.109;-0.076;-0.038;-0.12;-0.032;-0.287;0.08;0.399;-0.49;-0.474;-0.422;-0.188;-0.606;-0.045;0.363;0.966;0.342;-0.032;nan;1.25;-0.923;-0.26;-0.104;0.217;-0.292;-0.735;nan 0.94;0.961;0.961;0.945;0.961;0.983;0.961;0.957;0.954;0.948;0.938;0.932;0.806;0.799;0.897;0.959;0.96;0.974;0.967;0.963;0.902;0.963;0.935;0.973;0.97;0.925;0.926;0.952;0.933;0.934;0.918;0.872;0.892;0.962;0.806;0.894;0.942;0.958;0.954;0.899;0.964;0.759 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.96875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 26.63;26.36;25.79;25.0;26.38;27.78;28.07;27.87;28.97;29.18;28.19;29.95;30.12;30.56;25.73;25.51;26.23;27.12;25.01;26.51;26.7;26.64;29.26;27.9;28.79;26.35;27.65;27.44;26.61;28.72;31.02;34.29;33.24;28.53;29.07;27.76;28.01;30.77;32.67;26.04;25.06;24.21;24.01;24.34;24.41;24.1;23.4;21.85;21.52;21.07;20.72;20.89;20.94;20.32;20.51;19.23;20.27;20.18;21.81;21.58;22.36;21.44;21.96;22.68;22.68;22.52;23.29;23.93;24.16;24.83;24.57;25.71;26.94;26.82;28.17;28.52;28.93;24.2;25.02;25.2;25.9;25.09;24.97;27.35;24.6;29.25;27.41;28.51;24.96;24.91;25.79;26.78;24.33;32.51;34.63;35.92;35.52;34.23;32.94;33.23;30.9;30.93;29.38;30.0;26.34;41.91;43.12;41.99;42.65;43.48;40.9;39.68;40.07;39.38;37.12;35.47;34.59;32.98;37.65;38.02;41.81;42.32;43.98;23.92;21.25;20.58;19.95;21.11;19.67;19.42;18.12;19.07;18.17;18.87;20.67;21.23;21.57;21.45;21.12;23.15;19.02;18.87;18.66;19.2;19.33;20.36;22.21;21.62;18.55;19.34;19.1;19.69;20.23;21.78;22.76;23.94;24.61;26.0;26.98;27.77;30.8;30.51;16.92;17.26;17.72;18.46;17.6;17.82;17.56;15.85;40.16;38.46;39.13;41.29;37.93;36.75;35.2;36.4;33.28;35.11;26.54;27.34;29.21;30.03;26.73;25.3;25.74;23.02;25.05;22.58;24.56;25.13;25.06;24.74;24.84;24.84;24.89;21.54;25.67;20.94;24.99;24.86;24.53;24.04;24.26;24.42;24.29;23.76;23.28;23.78;23.75;23.78;23.03;22.81;22.78;22.49;23.06;22.48;22.4;23.04;23.46;23.57;23.49;23.78;25.67;26.67;27.53;28.32;28.77;29.22;23.88;24.14;24.97;25.45;23.87;22.97;23.67;22.03;22.86;21.86;21.6;27.98;28.34;28.45;28.15;28.15;28.78;28.24;29.43;28.54;29.3;29.79;30.61;30.32;31.31;28.63;28.7;28.95;28.25;29.47;30.24;31.07;30.93;30.11;28.77;27.87;27.24;27.01;26.91;28.69;27.85;29.02;28.65;32.22;33.28;33.49;34.13;33.79;35.74;37.02;37.59;33.45;33.41;33.13;32.16;33.61;33.95;33.51;31.82;32.16;30.36;32.35;33.47;33.73;34.3;34.38;33.37;32.85;29.29;30.78;58.74;63.21;62.57;65.02;66.63;44.48;41.63;39.62;37.11;43.61;32.15;29.66;27.71;26.82;29.95;28.37;26.72;26.54;26.19;25.48;26.14;26.47;23.18;23.53;22.71;22.9;25.37;24.54;22.17;23.36;23.56;22.97;23.01;16.4;16.37;17.66;18.65;17.52;16.82;16.3;17.55;17.96;19.72;19.81;21.37;21.61;23.37;27.22;29.28;27.48;28.44;32.03;34.58;35.64;38.74;25.62;24.23;23.55;22.95;23.41;24.38;24.85;26.78;27.23;25.25;28.45;15.06;15.78;16.42;17.74;17.12;16.1;14.73;15.96;15.71;17.79;20.03;21.67;19.82;20.45;21.2;23.18;24.94;26.41;26.64;26.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 15;12;9;7;7;5;13;6;12;12;6;13;9;5;10;13;6;9;15;9;11;12;12;5;7;8;12;12;15;5;15;9;12;9;7;10;13;12;15;9;12;20 14;11;8;6;6;4;12;5;11;11;5;12;5;4;9;12;5;8;14;8;10;11;11;4;6;7;11;11;14;4;14;8;11;8;5;5;12;11;14;8;11;20 14;11;8;6;6;4;12;5;11;11;5;12;5;4;9;12;5;8;14;8;10;11;11;4;6;7;11;11;14;4;14;8;11;8;5;5;12;11;14;8;11;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FZ5_A:TRP.10-.;3FZ5_A:PHE.11-.;3FZ5_A:ASP.12-.;3FZ5_A:SER.14-.;3FZ5_A:SER.15-.;3FZ5_A:GLY.16-.;3FZ5_A:TYR.17-.;3FZ5_A:ALA.18-.;3FZ5_A:PHE.19-.;3FZ5_A:PHE.20-.;3FZ5_A:ALA.21-.;3FZ5_A:TYR.41-.;3FZ5_A:LEU.43-.;3FZ5_A:GLY.44-.;3FZ5_A:LYS.61-.;3FZ5_A:TYR.64-.;3FZ5_A:ALA.65-.;3FZ5_A:ASP.68-.;3FZ5_A:TRP.69-.;3FZ5_A:ILE.72-.;3FZ5_A:HIS.86-.;3FZ5_A:PHE.120-.;3FZ5_A:PHE.172-.;3FZ5_A:GLY.173-.;3FZ5_A:SER.174-.;3FZ5_A:PRO.175-.;3FZ5_A:PHE.176-.;3FZ5_A:PHE.177-.;3FZ5_A:TRP.185-.;3FZ5_A:GLY.186-.;3FZ5_A:TRP.187-.;3FZ5_A:ASP.188-.;3FZ5_A:ARG.189-.;3FZ5_A:MSE.190-.;3FZ5_B:SER.57-.;3FZ5_B:LYS.61-.;3FZ5_B:TYR.64-.;3FZ5_B:PHE.172-.;3FZ5_B:TRP.185-.;3FZ5_B:ASP.188-.;3FZ5_B:ARG.189-.;3FZ5_G:GSH..-. 21.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 21.36;21.21;19.64;18.9;18.01;22.32;23.84;24.92;24.89;26.12;26.63;26.79;25.68;26.41;28.12;26.56;25.87;25.95;25.81;25.2 21.35999870300293;21.21000099182129;19.64000129699707;18.899999618530273;18.010000228881836;22.31999969482422;23.84000015258789;24.920000076293945;24.889999389648438;26.1200008392334;26.630001068115234;26.790000915527344;25.68000030517578;26.40999984741211;28.1200008392334;26.559999465942383;25.869998931884766;25.94999885559082;25.809999465942383;25.200000762939453 26.469999313354492;25.68000030517578;26.40999984741211;26.265000343322754;27.23000144958496;24.889999389648438;24.414999961853027;23.84000015258789;23.75;23.890000343322754;24.21000099182129;24.375;24.740001678466797;24.155000686645508;24.040000915527344;24.84000015258789;24.90499973297119;25.675000190734863;25.68000030517578;25.68000030517578 True 20.0 20.0 0.0 0.2971556186676025 1.3404686450958252 2.4 0.26 0.2 7.13 0.54 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.83 1.77 6612.0 1.6391159761074725 28.09750968875017 27.31999969482422 2.4 2.4 3.03 3FZ5 True 0.06 False False 3FZ5_GSH_E 3fz5 2009-01-23 dimeric X-RAY DIFFRACTION ISOMERASE 6.0 2.4 3fz5__1__1.A__1.E 3fz5 1 artifact 21 6 1.A A 1 202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.E A 2 3fz5__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -13.867099999999999;3.8350500000000003;53.31419999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 21 6 1.A_188_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_188_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_187_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_185_type:hydrophobic_contacts;1.A_185_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A A 1 202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.L A 6 1.A_188_175;1.A_185_172;1.A_187_174;1.A_174_161 1.A_14_11;1.A_15_12;1.A_16_13;1.A_17_14;1.A_18_15;1.A_43_40;1.A_44_41;1.A_65_52;1.A_69_56;1.A_172_159;1.A_173_160;1.A_174_161;1.A_175_162;1.A_185_172;1.A_186_173;1.A_187_174;1.A_188_175;1.A_189_176;1.B_185_168;1.B_188_171;1.B_189_172 15.0 3.68 12.0 1.27 15.0 ['CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['367', '2242', '2112', '928', '1831', '117', '1178', '1624'] ['50.76', '77.36', '77.81', '89.97', '90.72', '29.44', '33.98', '33.06'] ['11.64', '29.51', '30.36', '3.68', '3.15', '18.57', '6.98', '6.07'] ['3.76', '0.11', '0.01', '68.80', '63.48', '8.55', '5.40', '4.02'] ['0.54', '2.05', '1.99', '0.00', '0.00', '1.71', '0.17', '0.37'] ['109.08', '-121.06', '58.66', '83.62', '-96.67', '-37.95', '-139.89', '38.77'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.82', '9.13'] ['1.41', '1.41'] ['CB2,CA2,N2', 'C3,CA3,N3'] ['34', '54'] ['111.28', '110.43'] ['1.43', '1.93'] ['0.95', '0.05'] ['-2.34', '2.23'] ['107.94', '114.73'] ['HB23', 'C2', 'HG13'] ['2.09', '2.49', '2.49'] ['0.53', '0.43', '0.43'] ['31', '68', '68'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1739099 124 3FZ5__G__GSH 0.759 0.398 19.66 0.5 20.0 1.0 B 201.0 G 2.0 . True 0.27;0.242;0.146;0.17;0.187;0.181;0.12;0.157;0.174;0.158;0.172;0.149;0.139;0.134;0.178;0.149;0.134;0.163;0.161;0.138;0.123;0.141;0.15;0.126;0.127;0.138;0.152;0.148;0.116;0.131;0.139;0.144;0.16;0.107;0.166;0.142;0.128;0.115;0.369 1.856;0.539;-0.045;0.363;0.342;-0.032;nan;-0.02;0.159;0.116;0.334;0.054;-0.243;-0.238;0.332;-0.154;-0.238;0.179;-0.113;-0.26;-0.417;-0.306;0.03;-0.667;-0.438;-0.338;-0.104;0.04;-0.536;-0.266;-0.322;-0.238;0.217;-0.563;0.33;-0.292;-0.735;nan;nan 0.858;0.897;0.933;0.934;0.872;0.892;0.944;0.978;0.928;0.97;0.976;0.978;0.953;0.949;0.946;0.932;0.949;0.958;0.882;0.942;0.973;0.96;0.957;0.951;0.968;0.954;0.958;0.964;0.947;0.934;0.962;0.955;0.954;0.977;0.941;0.899;0.964;0.976;0.769 1.0;1.0;1.0;1.0;1.0;1.0;0.96875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.96875;0.5 56.21;52.25;50.4;48.02;51.62;52.48;37.12;35.47;34.59;32.98;37.65;38.02;41.81;42.32;43.98;27.98;28.34;28.45;28.15;28.15;28.78;28.24;29.43;28.54;29.3;29.79;30.61;30.32;31.31;28.63;28.7;28.95;28.25;32.22;33.28;33.49;34.13;33.79;35.74;37.02;37.59;33.45;33.41;33.13;32.16;33.61;33.95;33.51;31.82;32.16;30.36;32.35;35.38;35.07;35.37;35.42;34.4;33.35;30.28;29.12;11.22;11.16;11.04;10.55;10.56;10.03;10.84;9.1;9.68;7.98;8.69;11.5;12.34;11.38;11.27;14.17;18.18;19.98;22.0;9.99;11.15;11.44;12.99;11.82;12.54;10.71;11.65;11.75;11.32;11.33;13.16;13.07;14.7;14.91;14.89;15.18;15.72;14.43;14.9;16.08;18.87;20.87;19.92;23.86;23.39;24.73;28.68;13.22;12.86;12.92;12.59;11.99;13.71;14.53;15.72;16.17;14.89;15.63;15.62;15.76;16.95;16.98;18.63;17.01;18.4;18.38;19.28;19.34;20.03;19.58;19.14;22.5;21.64;22.54;17.53;17.76;17.84;18.41;16.99;15.28;17.93;19.8;19.48;18.24;17.36;18.07;14.94;17.36;15.42;16.23;18.55;28.22;30.39;31.93;34.34;29.45;29.33;28.23;31.4;32.15;29.66;27.71;26.82;29.95;28.37;26.72;26.54;26.19;25.48;26.14;26.47;27.33;26.32;25.29;24.65;27.28;22.74;23.01;22.69;23.45;23.02;24.33;23.25;24.21;21.44;21.17;21.53;22.32;20.6;20.45;21.39;20.56;22.4;22.08;18.89;22.9;20.14;23.11;25.94;27.36;28.84;31.45;26.32;25.52;26.77;26.1;18.52;16.73;16.42;18.23;17.48;16.64;15.31;16.33;15.62;15.82;13.71;14.48;16.29;18.43;13.98;12.92;12.37;10.34;11.66;9.68;10.33;23.18;23.53;22.71;22.9;25.37;24.54;22.17;23.36;23.56;22.97;23.01;22.56;21.72;19.53;18.74;19.0;17.01;17.19;18.06;17.25;17.11;16.12;14.4;14.48;14.46;15.15;16.09;16.92;14.13;14.8;14.9;15.16;15.14;15.82;15.73;16.15;17.83;15.23;16.55;15.43;15.99;16.79;16.69;16.37;16.4;17.41;17.24;18.03;17.39;18.63;16.4;16.37;17.66;18.65;17.52;16.82;16.3;17.55;17.96;19.72;19.81;21.37;21.61;23.37;18.13;20.04;20.82;20.22;22.43;24.05;25.59;25.81;25.5;27.33;26.5;29.74;29.85;30.26;33.09;35.59;35.73;37.66;27.22;29.28;27.48;28.44;32.03;34.58;35.64;38.74;25.62;24.23;23.55;22.95;23.41;24.38;24.85;26.78;27.23;25.25;28.45;24.01;23.84;24.78;24.54;24.35;23.16;22.56;22.98;21.36;21.21;19.64;18.9;18.01;22.32;23.84;24.92;24.89;26.12;26.63;26.79;25.68;26.41;28.12;26.56;25.87;25.95;25.81;25.2 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;15;5;9;12;9;12;9;7;7;5;13;6;12;12;6;13;9;13;6;9;15;9;11;12;12;5;7;8;12;12;15;5;15;9;12;9;20 6;9;14;4;8;11;8;11;8;6;6;4;12;5;11;11;5;12;8;12;5;8;14;8;10;11;11;4;6;7;11;11;14;4;14;8;11;8;20 6;9;14;4;8;11;8;11;8;6;6;4;12;5;11;11;5;12;8;12;5;8;14;8;10;11;11;4;6;7;11;11;14;4;14;8;11;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FZ5_A:SER.57-.;3FZ5_A:LYS.61-.;3FZ5_A:TRP.185-.;3FZ5_A:GLY.186-.;3FZ5_A:ASP.188-.;3FZ5_A:ARG.189-.;3FZ5_A:MSE.192-.;3FZ5_B:PHE.11-.;3FZ5_B:ASP.12-.;3FZ5_B:SER.14-.;3FZ5_B:SER.15-.;3FZ5_B:GLY.16-.;3FZ5_B:TYR.17-.;3FZ5_B:ALA.18-.;3FZ5_B:PHE.19-.;3FZ5_B:PHE.20-.;3FZ5_B:ALA.21-.;3FZ5_B:TYR.41-.;3FZ5_B:LEU.43-.;3FZ5_B:TYR.64-.;3FZ5_B:ALA.65-.;3FZ5_B:ASP.68-.;3FZ5_B:TRP.69-.;3FZ5_B:ILE.72-.;3FZ5_B:HIS.86-.;3FZ5_B:PHE.120-.;3FZ5_B:PHE.172-.;3FZ5_B:GLY.173-.;3FZ5_B:SER.174-.;3FZ5_B:PRO.175-.;3FZ5_B:PHE.176-.;3FZ5_B:PHE.177-.;3FZ5_B:TRP.185-.;3FZ5_B:GLY.186-.;3FZ5_B:TRP.187-.;3FZ5_B:ASP.188-.;3FZ5_B:ARG.189-.;3FZ5_B:MSE.190-.;3FZ5_E:GSH..-. 22.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 20.0 False 15.06;15.78;16.42;17.74;17.12;16.1;14.73;15.96;15.71;17.79;20.03;21.67;19.82;20.45;21.2;23.18;24.94;26.41;26.64;26.37 15.0600004196167;15.779999732971191;16.420000076293945;17.740001678466797;17.1200008392334;16.100000381469727;14.729999542236328;15.960000038146973;15.710000038146973;17.790000915527344;20.030000686645508;21.670000076293945;19.81999969482422;20.44999885559082;21.200000762939453;23.18000030517578;24.940000534057617;26.40999984741211;26.64000129699707;26.369998931884766 19.34000015258789;20.844999313354492;23.135000228881836;23.624999046325684;24.21000099182129;20.035000801086426;18.695000648498535;18.059999465942383;19.0;17.65999984741211;17.1200008392334;17.959999084472656;18.09500026702881;16.359999656677246;16.09500026702881;18.119999885559082;19.920000076293945;21.720001220703125;21.695000648498535;22.170000076293945 False 20.0 20.0 0.0 0.280984878540039 1.3404686450958252 2.4 0.26 0.2 7.13 0.54 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.83 1.77 6612.0 1.6391159761074725 28.09750968875017 27.31999969482422 2.4 2.4 3.03 3FZ5 True 0.06 False False 3FZ5_GSH_G 3fz5 2009-01-23 dimeric X-RAY DIFFRACTION ISOMERASE 6.0 2.4 3fz5__1__1.A_1.B__1.G 3fz5 1 artifact 22 6 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.G B 2 3fz5__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -6.34955;8.156600000000001;59.74604999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 6 1.B_187_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_188_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_17_type:hydrophobic_contacts;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.L;1.M A;B 6;6 1.B_17_13;1.B_188_171;1.B_187_170;1.B_174_157;1.A_189_176;1.A_61_48 1.A_61_48;1.A_185_172;1.A_188_175;1.A_189_176;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_43_39;1.B_68_51;1.B_69_52;1.B_72_55;1.B_172_155;1.B_173_156;1.B_174_157;1.B_175_158;1.B_185_168;1.B_186_169;1.B_187_170;1.B_188_171;1.B_189_172 15.0 3.85 12.0 1.65 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '367', '928', '1831', '3406', '3314', '117', '116', '1178', '1624'] ['71.95', '54.18', '63.43', '18.34', '19.47', '101.22', '101.90', '29.34', '77.98', '72.78', '72.54'] ['44.45', '22.65', '33.18', '6.90', '7.33', '53.03', '52.83', '18.57', '41.06', '4.21', '4.05'] ['19.09', '17.75', '0.55', '0.60', '1.09', '0.12', '0.27', '8.44', '3.58', '33.67', '11.95'] ['0.00', '0.00', '1.63', '3.45', '1.42', '2.88', '3.29', '1.71', '4.31', '0.00', '0.00'] ['21.38', '138.56', '-152.12', '155.57', '-25.01', '8.78', '-171.88', '-38.06', '-161.64', '-100.82', '78.49'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.05', '9.61'] ['1.41', '1.42'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['372', '34', '34'] ['113.04', '111.28', '114.19'] ['2.23', '1.43', '1.12'] ['0.20', '1.39', '2.37'] ['-2.26', '-2.65', '-4.87'] ['107.98', '107.50', '108.72'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1739100 125 3FZ5__H__GSH 0.635 0.342 77.07 1.0 20.0 1.0 C 201.0 H 2.0 . True 0.142;0.16;0.167;0.147;0.126;0.133;0.143;0.139;0.168;0.137;0.144;0.161;0.165;0.208;0.137;0.193;0.164;0.153;0.151;0.119;0.156;0.168;0.148;0.143;0.129;0.136;0.149;0.161;0.111;0.107;0.13;0.126;0.174;0.173;0.189;0.181;0.167;0.148;0.14;0.161;0.123;0.114 -0.271;-0.038;0.147;-0.054;-0.38;-0.181;-0.172;-0.157;0.164;-0.355;-0.076;0.144;nan;0.654;-0.122;0.127;0.197;0.07;-0.165;-0.551;-0.166;0.164;-0.122;-0.078;-0.489;-0.372;0.054;0.163;-0.578;-0.858;-0.472;-0.419;0.422;0.461;0.37;-0.032;nan;-0.007;-0.078;-0.024;-0.801;nan 0.963;0.932;0.96;0.942;0.96;0.969;0.97;0.959;0.966;0.916;0.894;0.907;0.936;0.849;0.911;0.814;0.937;0.963;0.961;0.973;0.967;0.921;0.943;0.889;0.954;0.944;0.917;0.961;0.957;0.961;0.941;0.955;0.943;0.932;0.884;0.917;0.976;0.972;0.967;0.908;0.97;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.96875;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.96875;1.0;1.0;1.0;1.0;0.96875 23.84;23.55;24.33;24.9;22.85;23.76;24.74;24.88;27.04;27.28;27.11;24.1;24.9;23.77;22.43;26.39;28.51;29.61;32.83;23.87;23.19;23.3;22.61;23.76;23.63;23.74;23.29;24.23;23.05;23.59;24.5;24.98;24.75;25.32;26.81;28.0;23.88;23.63;22.57;22.22;22.97;24.17;22.87;22.16;21.13;21.16;21.0;20.21;19.83;19.67;19.76;21.06;19.19;21.49;20.85;23.53;23.16;26.45;20.09;20.14;20.13;19.96;20.65;20.36;19.9;20.37;20.74;20.15;18.57;17.2;18.88;17.58;19.34;18.79;21.02;22.08;22.08;22.48;23.22;23.94;25.54;25.64;28.11;28.0;27.81;21.78;22.11;22.71;23.09;21.83;31.12;33.49;35.05;34.12;33.57;31.7;32.04;28.35;31.14;27.6;29.2;25.39;38.15;40.73;41.89;42.84;43.13;44.01;44.28;45.98;42.6;44.4;43.19;43.28;45.68;42.74;41.88;41.7;43.18;33.21;32.44;29.54;28.92;35.42;37.71;41.63;45.34;44.65;39.33;48.31;20.86;18.68;18.55;17.87;18.24;16.69;13.07;15.6;14.98;15.15;15.82;17.85;20.12;21.21;21.16;21.54;22.76;16.98;16.2;16.01;16.3;16.62;17.91;15.75;19.4;15.97;16.23;16.27;16.96;16.73;17.53;17.11;19.25;19.27;21.2;22.0;23.65;23.77;24.91;16.37;16.83;17.14;18.06;16.72;17.54;16.9;16.28;25.24;25.15;27.7;27.23;22.29;21.56;22.22;19.53;22.04;18.83;21.4;39.43;37.35;38.49;40.83;36.39;34.44;31.95;34.34;29.97;32.5;37.06;34.81;34.61;36.33;34.46;36.67;38.52;21.04;22.1;23.71;24.31;21.42;20.36;20.92;17.25;19.52;17.08;17.87;30.37;30.15;28.23;27.17;32.19;31.62;29.55;32.53;29.66;32.98;31.5;27.78;26.16;24.58;24.29;23.57;22.08;21.6;23.19;21.85;20.64;20.84;20.21;20.56;20.84;19.87;20.91;20.7;20.55;21.47;21.74;22.22;22.39;23.67;23.88;23.39;25.3;25.56;25.55;21.91;21.95;23.42;23.66;21.52;19.6;18.26;17.08;18.4;15.92;16.59;26.38;26.75;27.03;27.82;27.88;27.67;25.62;27.91;26.52;28.24;29.47;28.7;32.2;31.51;27.12;27.49;27.67;27.09;28.43;29.57;31.05;31.44;30.26;31.46;30.21;34.03;32.88;35.07;35.6;38.22;39.33;40.13;32.59;35.15;34.63;35.53;37.29;39.15;39.94;43.01;33.32;32.9;32.34;31.49;32.66;34.79;36.93;37.69;37.31;34.97;37.14;32.49;32.76;34.01;34.31;32.81;31.13;29.54;30.2;16.3;15.69;16.27;16.43;16.13;13.6;11.8;14.42;12.56;14.17;16.36;15.47;16.95;17.77;16.73;17.77;18.73;18.05;24.22;25.91;24.74;24.87;28.07;30.38;33.33;34.6;23.48;23.17;23.18;23.01;22.43;23.66;25.1;26.14;26.4;24.86;26.5;23.63;22.79;22.45;22.97;21.97;21.5;21.19;22.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;7;7;5;13;6;12;12;6;13;9;9;5;12;13;6;9;15;9;12;11;8;12;12;5;7;8;12;12;15;5;15;9;12;9;15;5;9;12;9 11;8;11;6;6;4;12;5;11;11;5;12;8;5;4;11;12;5;8;14;8;11;10;7;11;11;4;6;7;11;11;14;4;14;8;11;8;14;4;8;11;8 11;8;11;6;6;4;12;5;11;11;5;12;8;5;4;11;12;5;8;14;8;11;10;7;11;11;4;6;7;11;11;14;4;14;8;11;8;14;4;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FZ5_C:PHE.11-.;3FZ5_C:ASP.12-.;3FZ5_C:PHE.13-.;3FZ5_C:SER.14-.;3FZ5_C:SER.15-.;3FZ5_C:GLY.16-.;3FZ5_C:TYR.17-.;3FZ5_C:ALA.18-.;3FZ5_C:PHE.19-.;3FZ5_C:PHE.20-.;3FZ5_C:ALA.21-.;3FZ5_C:TYR.41-.;3FZ5_C:MSE.42-.;3FZ5_C:LEU.43-.;3FZ5_C:GLY.44-.;3FZ5_C:ARG.62-.;3FZ5_C:TYR.64-.;3FZ5_C:ALA.65-.;3FZ5_C:ASP.68-.;3FZ5_C:TRP.69-.;3FZ5_C:ILE.72-.;3FZ5_C:PHE.80-.;3FZ5_C:HIS.86-.;3FZ5_C:PRO.87-.;3FZ5_C:PHE.120-.;3FZ5_C:PHE.172-.;3FZ5_C:GLY.173-.;3FZ5_C:SER.174-.;3FZ5_C:PRO.175-.;3FZ5_C:PHE.176-.;3FZ5_C:PHE.177-.;3FZ5_C:TRP.185-.;3FZ5_C:GLY.186-.;3FZ5_C:TRP.187-.;3FZ5_C:ASP.188-.;3FZ5_C:ARG.189-.;3FZ5_C:MSE.190-.;3FZ5_D:TRP.185-.;3FZ5_D:GLY.186-.;3FZ5_D:ASP.188-.;3FZ5_D:ARG.189-.;3FZ5_D:MSE.192-. 3.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 76.41;76.54;76.6;77.12;76.32;77.13;76.78;77.13;76.94;77.19;76.55;77.78;77.74;75.11;72.11;78.67;78.68;78.78;78.94;78.89 76.41000366210938;76.54000091552734;76.5999984741211;77.1199951171875;76.31999969482422;77.12999725341797;76.77999877929688;77.12999725341797;76.94000244140625;77.18999481201172;76.55000305175781;77.77999877929688;77.73999786376953;75.11000061035156;72.11000061035156;78.66999816894531;78.68000030517578;78.77999877929688;78.94000244140625;78.88999938964844 27.0600004196167;27.1200008392334;27.30500030517578;26.5;26.424999237060547;26.359999656677246;26.31999969482422;23.90999984741211;24.375;23.56999969482422;23.530000686645508;23.640000343322754;23.710000038146973;23.530000686645508;22.8149995803833;25.114999771118164;27.385000228881836;28.510000228881836;28.700000762939453;30.645000457763672 False 20.0 20.0 0.0 0.2969160079956054 1.3404686450958252 2.4 0.26 0.2 7.13 0.54 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.83 1.77 6612.0 1.6391159761074725 28.09750968875017 27.31999969482422 2.4 2.4 3.03 3FZ5 True 0.06 False False 3FZ5_GSH_H 3fz5 2009-01-23 dimeric X-RAY DIFFRACTION ISOMERASE 6.0 2.4 3fz5__2__1.C_1.D__1.H 3fz5 2 artifact 21 9 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.H C 2 3fz5__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 25.585199999999997;-20.64405;98.9529 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 9 1.C_44_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_174_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_174_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.C_174_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.C_187_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.C_188_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_17_type:hydrophobic_contacts;1.C_173_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.C;1.D C;D 1;1 202;202 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568;CATH__3.40.30.10,Pfam__PF01323,UniProt__Q3J568 1.N C 6 1.C_173_162;1.C_174_163;1.C_188_177;1.C_187_176;1.C_44_43;1.C_17_16;1.D_189_172 1.C_12_11;1.C_14_13;1.C_15_14;1.C_16_15;1.C_17_16;1.C_18_17;1.C_43_42;1.C_44_43;1.C_68_57;1.C_69_58;1.C_173_162;1.C_174_163;1.C_175_164;1.C_185_174;1.C_186_175;1.C_187_176;1.C_188_177;1.C_189_178;1.D_185_168;1.D_188_171;1.D_189_172 15.0 3.84 12.0 1.15 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['42', '40', '928', '1831', '3406', '3314', '117', '1178', '1624'] ['39.97', '54.39', '52.00', '53.04', '48.09', '47.28', '102.63', '49.04', '49.86'] ['20.54', '26.74', '4.54', '4.43', '23.77', '24.77', '17.02', '5.67', '5.02'] ['3.10', '13.45', '30.66', '25.59', '0.09', '0.13', '0.38', '9.78', '3.80'] ['4.76', '0.00', '0.00', '0.00', '3.26', '3.89', '2.56', '0.08', '0.06'] ['99.94', '-142.85', '-121.76', '58.78', '-116.57', '63.83', '-169.75', '-124.71', '55.69'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['9.20', '9.52'] ['1.42', '1.42'] ['CB1,CG1,CD1', 'CB2,CA2,N2'] ['372', '34'] ['113.04', '111.28'] ['2.23', '1.43'] ['1.04', '0.47'] ['-3.04', '-2.01'] ['106.25', '108.42'] ['HB23', 'HB23', 'HB22', 'HN12', 'HB12'] ['1.64', '2.49', '1.82', '1.58', '2.44'] ['0.62', '0.46', '0.45', '0.50', '0.53'] ['17', '55', '65', '38', '30'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1748036 229 5ECK__J__GSH 0.958 0.128 7.0 1.0 20.0 1.0 B 301.0 J 6.0 . True 0.109;0.101;0.114;0.102;0.109;0.112;0.112;0.127;0.088;0.07;0.092;0.115;0.115;0.109;0.124;0.094;0.143;0.123;0.112;0.116;0.093;0.107;0.075;0.115;0.085;0.131;0.087;0.114;0.151;0.122;0.12;0.146;0.11;0.126;0.146 0.874;0.327;0.522;0.265;0.879;0.645;0.088;1.096;-0.463;-0.483;0.34;0.542;-0.087;0.605;0.688;-0.439;0.382;1.095;0.57;0.901;0.603;-0.169;-0.261;0.786;-0.142;1.351;-0.183;0.721;2.213;1.533;1.229;2.012;0.905;0.504;0.432 0.956;0.977;0.959;0.976;0.967;0.978;0.962;0.968;0.974;0.985;0.974;0.955;0.965;0.96;0.962;0.978;0.944;0.962;0.966;0.962;0.988;0.977;0.988;0.966;0.982;0.957;0.978;0.974;0.944;0.96;0.962;0.961;0.967;0.943;0.948 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.61;10.93;7.85;5.93;10.89;7.69;10.71;5.37;18.96;18.6;17.05;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;7.08;7.07;7.05;7.09;6.99;7.19;6.98;6.99;6.94;7.05;7.06;7.0;6.98;7.22;7.14;7.22;7.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;9;12;5;12;6;10;9;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;12;15;12;13;13;9;10 12;7;6;8;11;4;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 12;7;6;8;11;4;11;5;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;11;14;11;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECK_B:TYR.16-.;5ECK_B:PRO.18-.;5ECK_B:SER.19-.;5ECK_B:MET.20-.;5ECK_B:PHE.21-.;5ECK_B:GLY.22-.;5ECK_B:ARG.24-.;5ECK_B:ALA.25-.;5ECK_B:GLU.41-.;5ECK_B:ASP.42-.;5ECK_B:PHE.43-.;5ECK_B:SER.44-.;5ECK_B:LYS.46-.;5ECK_B:LEU.50-.;5ECK_B:HIS.57-.;5ECK_B:LYS.58-.;5ECK_B:LYS.59-.;5ECK_B:ILE.60-.;5ECK_B:PRO.61-.;5ECK_B:VAL.62-.;5ECK_B:CYS.71-.;5ECK_B:GLU.72-.;5ECK_B:SER.73-.;5ECK_B:LEU.74-.;5ECK_B:ASN.75-.;5ECK_B:VAL.76-.;5ECK_B:ASP.109-.;5ECK_B:THR.113-.;5ECK_B:PHE.117-.;5ECK_B:TRP.120-.;5ECK_B:PHE.166-.;5ECK_B:TYR.214-.;5ECK_B:TYR.218-.;5ECK_C:ASP.106-.;5ECK_C:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False J . 6.0 20.0 20.0 0.0 False 7.17;7.07;7.03;7.0;7.09;7.18;7.02;7.07;7.18;7.08;6.98;7.0;7.04;6.9;7.03;7.06;6.85;6.75;6.77;6.72 7.170000076293945;7.070000171661377;7.03000020980835;7.0;7.090000152587891;7.179999828338623;7.019999980926514;7.070000171661377;7.179999828338623;7.079999923706055;6.980000019073486;7.0;7.039999961853027;6.900000095367432;7.03000020980835;7.059999942779541;6.850000381469727;6.75;6.769999980926514;6.71999979019165 5.059999942779541;4.615000009536743;4.360000133514404;4.170000076293945;3.8949999809265137;4.380000114440918;4.295000076293945;6.559999942779541;6.87000036239624;4.400000095367432;4.639999866485596;3.930000066757202;3.6399998664855957;4.050000071525574;5.159999847412109;3.784999966621399;3.0399999618530273;3.259999990463257;4.090000033378601;3.0399999618530273 False 20.0 20.0 0.0 0.5671765804290771 7.297140121459961 1.54 0.1750 0.1623 64.31 2.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.68 3.96 18113.0 3.043955895530185 6.32561868447941 6.960000038146973 1.54 1.54 ? 5ECK True 0.0126999999999999 False True 5ECK_GSH_J 5eck 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.54 5eck__1__1.B__1.J 5eck 1 artifact 18 8 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.J B 6 5eck__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 36.459700000000005;29.255999999999993;103.04135000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 8 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_19_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B B 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.R B 7 1.B_24_14;1.B_73_63;1.B_19_9;1.B_21_11;1.B_60_50;1.B_59_49 1.B_16_6;1.B_19_9;1.B_20_10;1.B_21_11;1.B_22_12;1.B_24_14;1.B_43_33;1.B_46_36;1.B_57_47;1.B_58_48;1.B_59_49;1.B_60_50;1.B_61_51;1.B_72_62;1.B_73_63;1.B_74_64;1.B_109_99;1.B_218_208 15.0 1.5 18.0 2.32 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '116', '843'] ['30.52', '69.54', '45.77'] ['10.38', '24.52', '19.00'] ['13.23', '22.39', '0.00'] ['0.00', '0.00', '4.39'] ['-93.74', '142.82', '-134.11'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.68', '-2.78', '2.91'] ['1.39', '1.40', '1.40'] ['CG1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '746', '34', '34', '241'] ['115.83', '121.65', '111.28', '114.19', '113.06'] ['1.73', '2.57', '1.43', '1.12', '3.08'] ['0.09', '0.10', '0.58', '6.30', '0.48'] ['-2.55', '2.12', '-2.08', '-8.37', '-3.26'] ['111.40', '127.11', '108.32', '104.79', '103.02'] Pass GSH -1748037 230 5ECK__K__GSH 0.968 0.129 7.09 1.0 20.0 1.0 C 301.0 K 6.0 . True 0.108;0.102;0.132;0.111;0.104;0.116;0.144;0.127;0.131;0.11;0.131;0.129;0.11;0.126;0.146;0.144;0.17;0.136;0.126;0.117;0.15;0.137;0.095;0.132;0.127;0.112;0.164;0.119;0.106;0.146;0.102;0.116;0.131;0.106 0.848;0.081;0.198;0.24;0.72;0.658;1.124;0.802;1.578;0.603;0.417;1.514;0.442;0.097;1.72;0.989;1.596;0.265;0.097;0.905;1.408;1.532;0.666;0.218;0.783;0.696;1.372;0.991;0.152;0.432;0.436;1.324;1.847;0.782 0.959;0.968;0.955;0.96;0.958;0.948;0.922;0.959;0.944;0.957;0.931;0.95;0.946;0.923;0.908;0.944;0.913;0.929;0.945;0.951;0.919;0.919;0.978;0.942;0.95;0.949;0.898;0.951;0.959;0.948;0.961;0.956;0.938;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0;7.09;7.14;7.13;7.09;7.16;6.99;7.02;6.97;7.04;7.03;6.96;7.03;7.1;6.96;7.15;7.02;7.07;6.92;6.94;6.89;7.07;7.01;6.98;7.08;7.0;6.97;7.0;6.97;6.97;6.88;7.06;6.94;7.15;6.95;7.07;7.08;7.16;6.93;6.91;6.81;6.6;7.07;7.09;7.03;7.15;7.17;7.07;7.04;7.1;6.89;6.95;7.14;7.13;7.11;7.09;7.13;7.15;7.12;7.17;7.11;7.24;7.1;6.93;7.01;7.0;7.06;6.98;7.18;7.1;7.09;6.84;7.12;7.04;7.04;7.23;6.92;7.05;6.99;6.92;7.02;6.92;7.04;6.9;6.99;7.04;7.02;7.01;7.02;6.95;7.01;7.03;6.76;6.91;7.03;7.0;7.12;7.1;7.08;7.15;6.95;7.02;7.1;7.13;7.06;7.02;6.94;6.9;7.06;6.98;6.89;6.81;6.75;6.93;6.88;6.85;6.87;6.85;6.88;6.87;6.68;6.76;6.84;6.91;6.71;6.73;6.63;6.55;6.6;6.82;6.89;6.9;7.11;6.9;6.92;6.93;7.06;7.01;6.91;7.06;6.98;7.05;6.95;6.95;7.2;7.12;7.0;7.08;7.05;7.02;6.99;7.04;7.01;7.04;7.05;7.02;7.2;7.02;7.05;6.86;7.08;6.99;7.05;6.93;7.09;7.2;7.01;7.07;7.2;7.07;7.17;7.0;7.24;7.18;7.12;7.24;7.27;7.19;7.08;7.16;7.15;7.31;7.12;7.18;7.33;7.1;7.22;7.06;7.1;7.09;7.13;7.16;7.32;7.22;7.25;7.03;7.26;7.17;7.16;7.19;7.12;7.05;6.96;7.14;6.97;7.05;6.96;6.99;7.05;7.09;6.86;6.95;6.94;7.05;7.06;7.0;6.98;7.22;7.14;7.22;7.25;7.15;6.91;6.97;7.16;7.04;7.04;7.0;6.93;6.82;6.82;7.03;6.77;6.87;6.83;6.87;6.97;6.81;6.78;6.81;6.67;6.71;6.95;6.89;7.01;6.97;6.96;7.01;6.83;6.91;6.91;6.92;6.86;6.82;6.92;6.86;7.04;6.91;7.02;6.91;6.94;6.88;6.98;6.9;6.88;6.74;6.95;6.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;9;13;8;7;9;12;5;12;12;7;10;9;9;11;10;10;9;8;8;7;10;7;9;9;8;9;10;8;15;15;13 11;8;9;8;12;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 11;8;9;8;12;7;6;8;11;4;11;11;6;9;8;8;10;9;9;8;7;7;6;9;6;8;8;7;8;9;7;14;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECK_B:PHE.103-.;5ECK_B:ASP.106-.;5ECK_B:LYS.110-.;5ECK_C:ASP.15-.;5ECK_C:TYR.16-.;5ECK_C:PRO.18-.;5ECK_C:SER.19-.;5ECK_C:MET.20-.;5ECK_C:PHE.21-.;5ECK_C:GLY.22-.;5ECK_C:ARG.24-.;5ECK_C:PHE.43-.;5ECK_C:SER.44-.;5ECK_C:LYS.46-.;5ECK_C:LEU.50-.;5ECK_C:ASN.54-.;5ECK_C:HIS.57-.;5ECK_C:LYS.58-.;5ECK_C:LYS.59-.;5ECK_C:ILE.60-.;5ECK_C:PRO.61-.;5ECK_C:VAL.62-.;5ECK_C:CYS.71-.;5ECK_C:GLU.72-.;5ECK_C:SER.73-.;5ECK_C:LEU.74-.;5ECK_C:ASN.75-.;5ECK_C:VAL.76-.;5ECK_C:ASP.109-.;5ECK_C:LYS.110-.;5ECK_C:THR.113-.;5ECK_C:TRP.120-.;5ECK_C:TRP.169-.;5ECK_C:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False K . 6.0 20.0 20.0 0.0 False 7.31;7.28;7.23;7.36;7.15;7.33;7.17;7.11;7.08;7.05;6.9;6.96;7.03;6.91;6.76;6.95;6.84;7.16;7.2;7.07 7.310000419616699;7.279999732971191;7.230000019073486;7.360000133514404;7.150000095367432;7.330000400543213;7.170000076293945;7.110000133514404;7.079999923706055;7.050000190734863;6.900000095367432;6.960000038146973;7.03000020980835;6.910000324249268;6.759999752044678;6.950000286102295;6.840000152587891;7.159999847412109;7.199999809265137;7.070000171661377 7.050000190734863;7.039999961853027;7.059999942779541;7.059999942779541;7.059999942779541;7.025000095367432;7.0350000858306885;7.010000228881836;7.0;7.03000020980835;7.015000104904175;7.010000228881836;7.010000228881836;7.03000020980835;7.0;6.990000247955322;6.960000038146973;6.930000305175781;6.9150002002716064;6.950000286102295 False 20.0 20.0 0.0 0.5513293743133545 7.297140121459961 1.54 0.1750 0.1623 64.31 2.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.68 3.96 18113.0 3.043955895530185 6.32561868447941 6.960000038146973 1.54 1.54 ? 5ECK True 0.0126999999999999 False True 5ECK_GSH_K 5eck 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.54 5eck__1__1.C__1.K 5eck 1 artifact 17 6 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.K C 6 5eck__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 56.50075;16.1249;104.89090000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 3 17 6 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_59_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.C_59_type:hydrophobic_contacts;1.C_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.B;1.C B;C 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.S C 7 1.C_59_49;1.C_73_63;1.C_60_50 1.B_106_96;1.C_16_6;1.C_19_9;1.C_20_10;1.C_21_11;1.C_24_14;1.C_43_33;1.C_57_47;1.C_58_48;1.C_59_49;1.C_60_50;1.C_61_51;1.C_71_61;1.C_72_62;1.C_73_63;1.C_74_64;1.C_109_99 15.0 1.42 18.0 2.44 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '117', '116', '285', '285'] ['52.45', '94.87', '39.05', '68.63', '104.29', '103.71'] ['12.29', '50.12', '8.31', '22.77', '36.28', '36.22'] ['26.93', '47.25', '22.22', '24.42', '2.26', '1.26'] ['0.00', '0.00', '0.00', '0.00', '0.70', '0.70'] ['123.77', '-0.77', '-102.73', '140.80', '-132.31', '48.78'] ['CD1,N2', 'CA2,N2', 'CB2,CA2', 'C2,N3'] ['1901', '6970', '34', '1637'] ['1.34', '1.45', '1.53', '1.33'] ['0.02', '0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.86', '-2.21', '-2.33', '2.50'] ['1.40', '1.41', '1.50', '1.39'] ['CB1,CA1,C1', 'O11,C1,CA1', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['93', '639', '372', '471', '746', '34', '85', '34', '655'] ['110.30', '122.14', '113.04', '115.83', '121.65', '111.28', '109.76', '114.19', '121.37'] ['2.38', '3.53', '2.23', '1.73', '2.57', '1.43', '2.06', '1.12', '2.48'] ['0.23', '0.03', '0.47', '0.45', '0.03', '1.65', '3.96', '4.65', '0.15'] ['2.13', '-2.14', '3.04', '-3.14', '2.55', '-2.83', '-4.30', '-6.90', '-2.47'] ['115.37', '114.57', '119.83', '110.38', '128.20', '107.24', '100.90', '106.44', '115.26'] ['SG2'] ['2.35'] ['0.40'] ['2014'] Pass GSH -1748038 231 5ECK__O__GSH 0.958 0.129 6.89 1.0 20.0 1.0 E 301.0 O 6.0 . True 0.124;0.112;0.121;0.129;0.113;0.115;0.093;0.132;0.117;0.126;0.118;0.104;0.107;0.108;0.109;0.092;0.123;0.115;0.114;0.11;0.112;0.138;0.122;0.102;0.09;0.1;0.099;0.133;0.094;0.11;0.124;0.148;0.121;0.103;0.109;0.138;0.114;0.096;0.142 1.057;0.257;1.243;1.777;0.592;0.542;0.071;1.61;0.751;0.33;0.875;-0.05;-0.169;0.187;0.879;0.08;0.047;0.786;0.491;-0.171;-0.137;1.57;0.79;0.48;0.508;-0.277;0.221;1.328;0.031;0.721;0.469;1.531;1.498;0.689;1.08;1.766;1.028;-0.025;0.365 0.963;0.95;0.951;0.962;0.966;0.965;0.984;0.95;0.982;0.948;0.986;0.972;0.957;0.974;0.96;0.977;0.962;0.953;0.958;0.965;0.967;0.962;0.958;0.975;0.99;0.972;0.972;0.953;0.977;0.975;0.969;0.948;0.953;0.964;0.962;0.96;0.955;0.967;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.59;3.16;4.21;2.0;2.0;2.51;2.96;2.0;8.52;7.0;3.64;8.66;2.15;4.16;4.4;8.53;2.0;4.17;4.89;6.71;5.05;2.49;2.51;2.85;4.94;2.58;5.87;9.85;5.15;2.63;4.25;4.32;3.35;2.66;2.25;2.0;2.0;2.0;2.64;2.13;2.0;2.0;2.0;3.58;3.29;3.08;2.0;2.11;2.41;5.47;3.79;3.21;4.92;2.0;2.0;6.86;6.85;4.36;6.77;5.2;2.3;7.38;2.0;4.17;3.88;2.48;3.68;3.88;5.35;3.69;4.4;5.16;8.78;7.35;3.17;3.37;5.16;3.86;3.87;2.21;2.0;2.71;2.53;2.62;3.34;4.27;2.53;2.0;2.0;4.01;3.43;2.0;2.0;3.93;2.0;2.0;2.05;2.0;2.11;2.26;3.08;3.54;3.33;3.97;2.0;6.26;4.3;3.69;11.24;4.8;3.77;2.83;5.0;6.22;4.5;4.01;4.91;10.23;3.95;2.18;2.0;2.0;2.4;3.04;2.48;4.28;2.0;2.0;2.0;2.74;2.0;2.0;2.0;4.25;2.81;3.05;3.75;2.62;5.15;5.19;2.51;4.72;3.96;2.46;2.0;2.0;2.0;2.0;2.89;2.0;2.0;2.07;5.33;2.0;2.0;2.0;2.0;2.2;2.0;8.02;2.6;2.0;2.0;2.0;2.0;2.0;2.2;2.0;2.0;2.0;2.0;2.01;2.0;2.0;2.0;2.0;3.06;2.12;8.98;4.59;3.93;3.46;2.0;2.0;3.64;4.23;3.38;4.64;3.06;2.0;2.24;2.0;2.0;2.0;3.51;7.23;3.06;3.26;2.0;3.11;4.4;2.11;7.78;2.5;2.83;2.03;3.51;4.6;3.08;2.13;5.4;3.28;3.62;3.14;3.91;5.04;2.0;2.0;2.0;3.45;2.14;3.33;2.72;2.38;6.19;2.1;3.01;7.0;6.85;5.3;3.73;6.71;10.01;2.18;8.67;3.48;3.46;4.6;6.59;2.22;3.56;4.08;5.49;4.6;2.79;2.49;6.96;3.78;3.78;2.44;3.46;4.24;5.06;2.02;2.96;5.45;7.35;7.46;2.96;2.81;3.43;2.0;4.21;4.88;2.45;6.83;5.23;4.77;2.53;5.87;6.28;4.8;4.01;3.04;4.1;4.02;8.05;2.0;3.68;3.05;2.48;3.09;2.0;2.0;2.2;2.0;2.0;2.0;2.0;3.54;2.0;3.5;2.27;3.23;2.0;2.0;2.0;2.64;2.88;2.0;2.47;4.73;2.15;2.38;4.67;2.0;2.0;2.0;2.0;2.0;2.0;4.11;4.39;2.0;2.0;2.0;2.01;2.24;2.0;2.0;2.0;3.01;4.71;2.0;7.41;2.48;3.66;7.67;6.99;7.0;7.03;7.08;6.86;7.01;6.97;6.8;7.02;7.07;7.13;7.07;6.99;7.06;6.86;7.0;6.57 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;15;8;7;9;12;5;12;6;12;10;9;12;7;10;9;11;10;10;9;8;8;7;10;7;9;9;8;9;8;15;12;15;13;13;9;10 8;8;12;14;7;6;8;11;4;11;5;11;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12;8;9 8;8;12;14;7;6;8;11;4;11;5;11;9;8;11;6;9;8;10;9;9;8;7;7;6;9;6;8;8;7;8;7;14;11;14;12;12;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECK_E:LEU.14-.;5ECK_E:ASP.15-.;5ECK_E:TYR.16-.;5ECK_E:TRP.17-.;5ECK_E:PRO.18-.;5ECK_E:SER.19-.;5ECK_E:MET.20-.;5ECK_E:PHE.21-.;5ECK_E:GLY.22-.;5ECK_E:ARG.24-.;5ECK_E:ALA.25-.;5ECK_E:ARG.26-.;5ECK_E:GLU.41-.;5ECK_E:ASP.42-.;5ECK_E:PHE.43-.;5ECK_E:SER.44-.;5ECK_E:LYS.46-.;5ECK_E:LEU.50-.;5ECK_E:HIS.57-.;5ECK_E:LYS.58-.;5ECK_E:LYS.59-.;5ECK_E:ILE.60-.;5ECK_E:PRO.61-.;5ECK_E:VAL.62-.;5ECK_E:CYS.71-.;5ECK_E:GLU.72-.;5ECK_E:SER.73-.;5ECK_E:LEU.74-.;5ECK_E:ASN.75-.;5ECK_E:VAL.76-.;5ECK_E:ASP.109-.;5ECK_E:THR.113-.;5ECK_E:TRP.120-.;5ECK_E:PHE.166-.;5ECK_E:TRP.169-.;5ECK_E:TYR.214-.;5ECK_E:TYR.218-.;5ECK_F:ASP.106-.;5ECK_F:LYS.110-. 0.0 0.0 0.0 0.0 0.0 False False O . 6.0 20.0 20.0 0.0 False 6.75;6.69;6.78;6.75;6.81;6.82;6.85;6.88;6.76;6.89;6.77;7.05;6.99;6.95;6.89;7.03;7.04;7.06;6.89;7.13 6.75;6.690000057220459;6.779999732971191;6.75;6.810000419616699;6.820000171661377;6.850000381469727;6.880000114440918;6.759999752044678;6.890000343322754;6.769999980926514;7.050000190734863;6.990000247955322;6.950000286102295;6.890000343322754;7.03000020980835;7.039999961853027;7.059999942779541;6.890000343322754;7.130000114440918 4.615000009536743;4.25;3.9100000858306885;3.879999876022339;3.879999876022339;4.25;3.879999876022339;4.360000133514404;5.199999809265137;3.9049999713897705;4.170000076293945;4.050000071525574;3.6399998664855957;3.9049999713897705;4.110000133514404;4.080000042915344;3.049999952316284;3.259999990463257;3.549999952316284;2.774999976158142 False 20.0 20.0 0.0 0.6105382442474365 7.297140121459961 1.54 0.1750 0.1623 64.31 2.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.68 3.96 18113.0 3.043955895530185 6.32561868447941 6.960000038146973 1.54 1.54 ? 5ECK True 0.0126999999999999 False True 5ECK_GSH_O 5eck 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.54 5eck__2__1.E__1.O 5eck 2 artifact 21 8 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.O E 6 5eck__2__1.O 1 O GSH SMALLMOLECULE cofactor 11 50.28815000000001;19.725099999999998;200.20200000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 21 8 1.E_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_24_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_21_type:hydrophobic_contacts;1.E_21_type:hydrophobic_contacts;1.E_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E E 2 223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.V;1.U F;E 7;7 1.E_24_14;1.E_73_63;1.E_21_11;1.E_60_50;1.E_59_49 1.E_16_6;1.E_18_8;1.E_19_9;1.E_20_10;1.E_21_11;1.E_22_12;1.E_24_14;1.E_43_33;1.E_46_36;1.E_57_47;1.E_58_48;1.E_59_49;1.E_60_50;1.E_61_51;1.E_71_61;1.E_72_62;1.E_73_63;1.E_74_64;1.E_109_99;1.E_214_204;1.E_218_208 15.0 1.41 18.0 2.35 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['73.62', '53.22'] ['8.81', '10.46'] ['30.96', '36.26'] ['0.00', '0.00'] ['-139.18', '106.41'] ['O12,C1', 'CD1,N2', 'CA2,N2', 'C2,N3'] ['7199', '1901', '6970', '1637'] ['1.30', '1.34', '1.45', '1.33'] ['0.03', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.19', '2.91', '-2.16', '2.57'] ['1.23', '1.40', '1.41', '1.39'] ['CB1,CA1,C1', 'O11,C1,CA1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['93', '639', '471', '746', '34', '366', '1637', '34', '655', '241'] ['110.30', '122.14', '115.83', '121.65', '111.28', '116.54', '122.99', '114.19', '121.37', '113.06'] ['2.38', '3.53', '1.73', '2.57', '1.43', '2.02', '2.15', '1.12', '2.48', '3.08'] ['0.12', '0.03', '0.49', '0.02', '2.73', '1.70', '0.00', '2.76', '0.81', '1.38'] ['2.08', '-2.14', '-3.12', '2.97', '-3.59', '3.18', '-2.21', '-5.22', '-4.31', '-2.65'] ['115.26', '114.58', '110.42', '129.29', '106.16', '122.96', '118.25', '108.33', '110.69', '104.89'] ['O32', 'O2', 'HA31', 'SG2'] ['2.04', '2.17', '1.87', '3.10'] ['0.76', '0.57', '0.57', '0.45'] ['151', '675', '691', '1448'] Pass GSH -1748039 232 5ECK__P__GSH 0.973 0.123 7.01 1.0 20.0 1.0 F 301.0 P 6.0 . True 0.116;0.112;0.123;0.15;0.116;0.094;0.137;0.146;0.132;0.13;0.111;0.085;0.119;0.132;0.121;0.112;0.141;0.138;0.112;0.158;0.153;0.129;0.183;0.124;0.114;0.145;0.137;0.11;0.12;0.127;0.128;0.118;0.157;0.13;0.142;0.127;0.114 1.102;0.257;1.324;0.499;0.816;-0.06;1.735;1.32;0.884;0.867;0.943;0.074;0.63;0.434;0.244;-0.091;1.895;0.298;0.696;1.257;1.26;0.147;1.052;1.127;0.614;1.772;1.532;1.139;0.033;0.783;1.178;0.49;2.132;0.575;0.365;1.707;1.028 0.959;0.958;0.957;0.953;0.953;0.97;0.935;0.927;0.931;0.949;0.965;0.98;0.971;0.936;0.955;0.966;0.953;0.922;0.951;0.93;0.942;0.939;0.93;0.946;0.958;0.934;0.953;0.975;0.951;0.938;0.945;0.94;0.931;0.946;0.949;0.938;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 4.59;4.36;2.37;5.18;6.94;2.49;2.56;3.14;2.15;2.0;2.0;4.32;3.1;4.33;4.64;2.36;2.0;15.94;2.0;2.0;4.64;3.53;10.09;2.52;2.97;2.07;2.0;3.11;2.0;3.04;4.31;6.11;3.94;4.34;4.27;4.51;5.57;4.89;2.0;6.91;6.86;6.92;6.84;6.99;7.02;7.04;7.09;6.92;6.86;6.99;6.77;6.85;6.86;6.96;6.73;6.86;6.8;6.79;6.87;6.79;6.91;6.81;6.77;6.87;6.74;6.9;7.04;6.76;6.57;6.76;6.82;6.6;6.6;6.71;6.61;6.64;6.83;6.77;6.8;6.77;6.72;6.91;6.86;6.91;6.8;6.9;6.88;6.71;6.85;6.92;6.86;6.91;6.88;6.92;6.85;6.84;6.79;6.69;6.75;6.85;6.88;6.9;6.88;6.9;6.93;7.05;7.05;6.93;6.94;6.9;6.77;7.0;6.94;7.0;7.11;7.01;6.78;6.76;6.8;6.84;6.77;6.65;7.12;6.96;7.01;7.21;7.07;6.79;6.94;6.71;6.85;6.66;6.72;6.97;6.9;6.94;6.94;6.94;7.12;7.06;7.32;7.02;7.0;7.1;7.04;7.08;7.14;7.0;7.1;7.01;6.92;6.92;6.96;6.99;6.99;7.14;7.15;7.0;6.86;7.09;6.84;7.07;6.98;6.98;6.98;7.08;6.95;6.99;7.12;7.02;6.7;6.83;6.84;6.74;6.88;6.77;6.77;6.94;6.88;6.78;6.81;7.15;6.92;6.91;6.91;6.79;6.91;6.98;6.76;6.77;6.95;6.88;6.79;6.96;6.9;6.97;6.83;6.99;7.03;6.97;7.06;6.98;7.03;7.04;7.08;7.2;7.09;6.93;6.93;6.89;7.02;6.83;7.0;6.78;6.83;6.9;6.95;7.03;6.8;6.81;6.8;6.9;6.97;6.85;6.71;6.91;6.9;6.96;6.68;6.88;6.84;6.89;6.86;6.92;6.78;6.77;6.86;6.93;6.88;6.89;6.95;6.95;6.83;6.82;6.73;7.04;6.81;6.96;6.84;6.85;6.94;6.93;6.85;6.77;6.84;6.86;6.82;6.86;6.92;7.09;6.98;6.94;6.84;6.8;6.81;6.93;6.95;7.04;7.06;7.05;6.91;7.03;6.86;6.79;6.9;6.9;6.7;6.75;6.78;6.95;7.06;7.0;6.95;6.98;6.85;6.74;6.85;7.02;7.07;7.13;7.07;6.99;7.06;6.86;7.0;6.57;6.9;6.83;6.9;6.73;6.83;6.94;6.94;6.94;6.85;6.89;6.79;6.73;6.99;6.74;7.06;6.86;6.87;6.87;6.89;6.9;6.84;6.8;6.76;6.9;6.79;6.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;12;10;9;9;13;8;7;9;12;5;9;12;12;10;12;10;9;9;11;10;10;9;8;8;8;7;10;7;9;9;8;9;10;15;13 11;8;11;9;8;8;12;7;6;8;11;4;8;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;14;12 11;8;11;9;8;8;12;7;6;8;11;4;8;11;11;9;11;9;8;8;10;9;9;8;7;7;7;6;9;6;8;8;7;8;9;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5ECK_E:PHE.103-.;5ECK_E:ASP.106-.;5ECK_E:PHE.107-.;5ECK_E:LYS.110-.;5ECK_F:LEU.14-.;5ECK_F:ASP.15-.;5ECK_F:TYR.16-.;5ECK_F:PRO.18-.;5ECK_F:SER.19-.;5ECK_F:MET.20-.;5ECK_F:PHE.21-.;5ECK_F:GLY.22-.;5ECK_F:MET.23-.;5ECK_F:ARG.24-.;5ECK_F:ARG.26-.;5ECK_F:GLU.41-.;5ECK_F:PHE.43-.;5ECK_F:LYS.46-.;5ECK_F:LEU.50-.;5ECK_F:ASN.54-.;5ECK_F:HIS.57-.;5ECK_F:LYS.58-.;5ECK_F:LYS.59-.;5ECK_F:ILE.60-.;5ECK_F:PRO.61-.;5ECK_F:VAL.62-.;5ECK_F:VAL.70-.;5ECK_F:CYS.71-.;5ECK_F:GLU.72-.;5ECK_F:SER.73-.;5ECK_F:LEU.74-.;5ECK_F:ASN.75-.;5ECK_F:VAL.76-.;5ECK_F:ASP.109-.;5ECK_F:LYS.110-.;5ECK_F:TRP.169-.;5ECK_F:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False P . 6.0 20.0 20.0 0.0 False 6.75;6.97;6.91;6.85;6.8;7.05;6.99;7.01;7.09;7.13;6.96;7.07;7.06;6.97;6.78;7.18;7.12;7.1;7.16;7.33 6.75;6.970000267028809;6.910000324249268;6.850000381469727;6.800000190734863;7.050000190734863;6.990000247955322;7.010000228881836;7.090000152587891;7.130000114440918;6.960000038146973;7.070000171661377;7.059999942779541;6.970000267028809;6.779999732971191;7.179999828338623;7.119999885559082;7.099999904632568;7.159999847412109;7.330000400543213 6.880000114440918;6.890000343322754;6.880000114440918;6.885000228881836;6.880000114440918;6.920000076293945;6.920000076293945;6.930000305175781;6.940000295639038;6.920000076293945;6.920000076293945;6.960000038146973;6.960000038146973;6.900000095367432;6.880000114440918;6.980000019073486;7.0;7.03000020980835;7.039999961853027;7.039999961853027 False 20.0 20.0 0.0 0.584355354309082 7.297140121459961 1.54 0.1750 0.1623 64.31 2.07 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.68 3.96 18113.0 3.043955895530185 6.32561868447941 6.960000038146973 1.54 1.54 ? 5ECK True 0.0126999999999999 False True 5ECK_GSH_P 5eck 2015-10-20 trimeric X-RAY DIFFRACTION LIGASE/TRANSFERASE 8.5 1.54 5eck__2__1.E_1.F__1.P 5eck 2 artifact 18 6 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.P F 6 5eck__2__1.P 1 P GSH SMALLMOLECULE cofactor 11 70.46300000000001;5.919500000000001;201.36950000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 4 18 6 1.E_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_59_type:hydrophobic_contacts;1.F_59_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.E;1.F E;F 2;2 223;223 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF02798,UniProt__Q8L7C9 1.V F 7 1.F_59_49;1.F_73_63;1.F_60_50;1.E_106_96 1.E_106_96;1.F_16_6;1.F_19_9;1.F_20_10;1.F_21_11;1.F_22_12;1.F_24_14;1.F_43_33;1.F_57_47;1.F_58_48;1.F_59_49;1.F_60_50;1.F_61_51;1.F_71_61;1.F_72_62;1.F_73_63;1.F_74_64;1.F_109_99 15.0 1.34 18.0 2.23 23.0 ['O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['677', '42', '47', '285', '285'] ['107.63', '54.74', '91.53', '112.51', '112.13'] ['40.74', '13.81', '50.12', '45.51', '45.61'] ['0.23', '30.05', '43.92', '1.77', '0.92'] ['4.43', '0.00', '0.00', '2.46', '3.51'] ['-40.72', '128.14', '4.11', '-145.14', '35.67'] ['CD1,N2', 'CA2,N2', 'C2,N3'] ['1901', '6970', '1637'] ['1.34', '1.45', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.94', '-2.50', '2.52'] ['1.40', '1.40', '1.39'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,N2,CD1', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['372', '471', '746', '85', '34'] ['113.04', '115.83', '121.65', '109.76', '114.19'] ['2.23', '1.73', '2.57', '2.06', '1.12'] ['0.27', '0.37', '0.02', '0.30', '4.92'] ['2.64', '-3.19', '2.18', '-2.23', '-7.13'] ['118.94', '110.30', '127.27', '105.16', '106.17'] ['HA32'] ['2.45'] ['0.52'] ['930'] Pass GSH -1748126 319 4ECJ__C__GSH 0.939 0.119 44.36 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.068;0.05;0.067;0.064;0.077;0.062;0.057;0.069;0.081;0.047;0.086;0.088;0.102;0.092;0.129;0.053;0.065;0.094;0.086;0.111;0.072;0.066;0.069;0.071;0.064;0.068;0.075;0.074;0.052;0.082;0.076;0.095;0.065;0.078;0.082;0.083;0.077;0.087;0.077;0.09;0.078;0.093 -0.517;-0.887;-0.505;-0.604;-0.335;-0.695;-0.635;-0.504;-0.77;-1.227;-0.296;-0.064;-0.441;-0.363;-0.019;-1.045;-0.641;-0.123;-0.068;-0.08;-0.674;-0.559;-0.459;-0.541;-0.932;-0.542;-0.283;-0.347;-1.209;-0.531;-0.427;0.107;-0.479;-0.315;-0.123;-0.277;-0.373;-0.191;-0.244;0.01;-0.726;-0.379 0.987;0.984;0.968;0.972;0.99;0.983;0.99;0.982;0.981;0.99;0.978;0.969;0.959;0.961;0.943;0.982;0.976;0.978;0.978;0.953;0.981;0.981;0.972;0.977;0.974;0.987;0.961;0.99;0.986;0.982;0.99;0.975;0.976;0.986;0.982;0.988;0.981;0.963;0.971;0.98;0.966;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.32;15.36;20.41;21.0;17.44;20.37;20.79;19.33;20.61;23.84;22.71;24.11;24.51;23.36;31.45;30.35;32.7;23.25;21.23;24.27;22.03;28.62;23.74;34.95;22.98;19.16;20.67;20.29;22.05;20.79;27.06;18.5;16.87;16.37;17.99;20.51;24.68;23.65;23.08;17.06;17.42;18.87;19.0;18.81;22.47;23.25;19.07;21.31;22.22;25.96;23.7;22.87;29.24;15.88;16.12;14.94;16.58;18.23;16.98;17.75;22.16;16.17;17.65;16.3;14.35;15.87;18.02;16.83;18.48;22.09;20.14;28.78;25.76;22.23;29.49;32.64;35.15;23.26;24.44;33.6;30.78;30.48;38.59;50.5;39.01;53.43;37.48;46.29;27.87;34.71;34.08;27.95;37.52;48.4;63.76;81.39;65.76;21.7;24.76;33.92;35.06;30.89;31.2;39.17;31.84;35.2;30.3;41.52;37.25;43.32;33.65;42.46;49.9;60.57;43.1;22.76;20.54;24.47;20.78;20.31;20.57;23.54;23.83;23.22;30.05;25.04;19.16;19.12;20.14;21.95;18.28;20.25;25.59;23.38;20.63;21.08;24.54;23.49;23.34;22.43;24.33;22.28;21.32;20.67;27.84;24.74;23.64;22.77;24.31;24.66;23.17;25.65;34.99;59.32;86.47;47.55;54.4;20.82;18.99;19.1;20.99;24.24;23.5;24.24;19.17;19.77;19.53;22.63;18.64;23.33;19.85;17.9;19.86;16.57;19.14;19.29;17.99;18.08;19.59;17.89;20.59;19.67;21.03;20.0;29.31;20.55;30.73;28.46;17.22;18.05;16.95;17.56;18.08;19.38;29.49;33.21;34.39;19.78;18.59;19.39;19.62;18.36;21.19;16.68;18.23;22.26;18.81;16.0;13.69;15.41;18.54;14.81;14.3;16.92;17.43;15.98;18.51;16.16;19.75;15.73;16.66;17.93;19.77;17.85;20.78;16.71;20.57;20.47;22.64;17.88;17.58;19.89;17.71;18.09;21.6;21.98;17.89;18.65;19.4;27.13;26.5;18.27;19.08;21.0;23.75;22.42;23.24;20.5;23.35;22.77;23.35;23.61;16.68;19.65;17.9;21.03;21.32;20.16;21.57;22.73;22.19;20.89;19.15;23.73;19.15;29.54;16.41;17.02;19.03;20.04;17.33;19.51;21.74;26.05;16.81;18.26;18.89;20.56;16.99;19.66;21.58;19.44;19.77;23.58;25.54;16.83;19.0;19.8;19.2;18.39;21.96;23.83;21.1;16.34;15.51;23.57;25.95;18.52;21.35;22.24;23.97;24.83;24.36;22.79;27.24;25.64;33.18;51.08;32.21;39.12;22.84;22.11;20.01;22.64;24.83;28.04;25.1;27.45;31.9;25.37;26.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;6;8;8;9;5;11;10;8;9;12;10;10;10;12;9;9;5;12;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;12;9;5;5;10;12 7;5;5;7;7;8;4;10;9;7;8;11;9;9;9;11;8;8;4;11;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;11;8;4;4;9;11 7;5;5;7;7;8;4;10;9;7;8;11;9;9;9;11;8;8;4;11;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;11;8;4;4;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;L;P;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ECJ_A:THR.8-.;4ECJ_A:ALA.9-.;4ECJ_A:ALA.10-.;4ECJ_A:THR.11-.;4ECJ_A:PRO.12-.;4ECJ_A:ASN.13-.;4ECJ_A:GLY.14-.;4ECJ_A:HIS.15-.;4ECJ_A:LYS.16-.;4ECJ_A:VAL.17-.;4ECJ_A:LEU.33-.;4ECJ_A:PHE.35-.;4ECJ_A:LYS.38-.;4ECJ_A:GLN.40-.;4ECJ_A:LYS.41-.;4ECJ_A:PHE.45-.;4ECJ_A:ASN.49-.;4ECJ_A:ASN.51-.;4ECJ_A:GLY.52-.;4ECJ_A:ARG.53-.;4ECJ_A:ILE.54-.;4ECJ_A:PRO.55-.;4ECJ_A:ALA.56-.;4ECJ_A:PHE.68-.;4ECJ_A:GLU.69-.;4ECJ_A:SER.70-.;4ECJ_A:GLY.71-.;4ECJ_A:ALA.72-.;4ECJ_A:ILE.73-.;4ECJ_A:GLN.102-.;4ECJ_A:MET.103-.;4ECJ_A:GLY.104-.;4ECJ_A:GLY.107-.;4ECJ_A:PRO.108-.;4ECJ_A:TRP.166-.;4ECJ_B:MET.100-.;4ECJ_B:PHE.101-.;4ECJ_B:MET.103-.;4ECJ_B:GLY.104-.;4ECJ_B:GLY.105-.;4ECJ_B:GLU.134-.;4ECJ_B:ARG.137-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 33.38;52.71;29.7;22.35;30.41;44.95;44.14;67.52;36.11;42.52;45.71;36.3;24.13;54.63;55.3;46.82;48.18;68.61;56.48;47.26 33.380001068115234;52.709999084472656;29.700000762939453;22.349998474121094;30.40999984741211;44.95000076293945;44.13999938964844;67.5199966430664;36.1099967956543;42.52000045776367;45.709999084472656;36.29999923706055;24.130001068115234;54.62999725341797;55.29999923706055;46.81999969482422;48.18000030517578;68.61000061035156;56.480003356933594;47.26000213623047 20.989999771118164;21.625;20.579999923706055;20.81999969482422;20.489999771118164;22.700000762939453;23.5;24.27500057220459;25.799999237060547;24.185001373291016;24.71000099182129;28.230000495910645;24.90000057220459;24.1200008392334;23.429999351501465;31.520000457763672;33.92000198364258;31.899999618530273;33.92000198364258;35.130001068115234 False 20.0 20.0 0.0 0.2064931392669677 0.4673373699188232 1.76 0.1830 0.1634 3.32 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.79 1.96 3514.0 1.3191446603027164 29.12814304804008 24.94499969482422 1.76 1.76 1.10 4ECJ True 0.0196 False True 4ECJ_GSH_C 4ecj 2012-03-26 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.76 4ecj__1__1.A__1.C 4ecj 1 artifact 23 16 1.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.C A 2 4ecj__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 12.283700000000001;-28.0182;-1.5662000000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 16 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_69_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_13_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_53_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_102_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_41_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_41_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.E A 3 1.A_69_67;1.A_40_38;1.A_54_52;1.A_13_11;1.A_102_100;1.A_70_68;1.A_41_39;1.A_16_14;1.A_53_51 1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_35_33;1.A_40_38;1.A_41_39;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_68_66;1.A_69_67;1.A_70_68;1.A_71_69;1.A_103_101;1.A_166_164;1.B_100_99;1.B_104_103;1.B_105_104 15.0 0.81 18.0 0.86 23.0 Pass GSH -1748127 320 4ECJ__D__GSH 0.925 0.138 37.36 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.086;0.073;0.082;0.076;0.095;0.13;0.078;0.084;0.066;0.067;0.066;0.096;0.095;0.052;0.077;0.062;0.05;0.079;0.061;0.065;0.11;0.181;0.239;0.166;0.114;0.082;0.088;0.062;0.067;0.066;0.101;0.08;0.05;0.095;0.079;0.094;0.057;0.077;0.065;0.079;0.097;0.087;0.077;0.071;0.065;0.088;0.063;0.083;0.058 -0.212;-0.485;-0.531;-0.427;0.107;0.791;-0.315;-0.638;-0.829;-0.588;-0.561;0.149;0.126;-0.865;-0.335;-0.695;-0.771;-0.317;-1.083;-0.757;0.332;2.541;1.703;0.57;0.005;-0.754;-0.064;-0.695;-0.605;-0.459;-0.246;-0.46;-0.884;0.126;-0.317;-0.49;-0.754;-0.244;-0.55;-0.487;-0.28;-0.191;-0.244;-0.361;-0.579;-0.029;-0.849;-0.144;-0.841 0.994;0.981;0.982;0.99;0.975;0.983;0.986;0.961;0.974;0.963;0.97;0.984;0.977;0.979;0.975;0.97;0.974;0.973;0.987;0.981;0.957;0.949;0.956;0.934;0.962;0.944;0.96;0.981;0.977;0.962;0.963;0.963;0.986;0.984;0.977;0.96;0.987;0.987;0.992;0.983;0.974;0.963;0.971;0.968;0.973;0.942;0.968;0.977;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.14;14.97;18.5;18.32;14.62;18.33;22.54;21.07;16.57;18.23;20.96;19.23;18.06;20.13;24.28;17.68;23.5;20.7;19.68;16.66;17.93;19.77;17.85;20.78;16.71;20.57;20.47;22.64;17.88;17.58;19.89;17.71;18.09;21.6;21.98;17.89;18.65;19.4;27.13;26.5;17.91;19.37;23.76;22.86;22.42;23.24;20.5;23.35;22.77;23.35;23.61;20.54;22.18;23.99;25.78;27.63;26.09;37.82;31.83;33.71;19.66;21.55;22.79;19.58;20.99;24.01;26.08;23.26;25.94;24.98;23.74;20.51;22.87;27.12;24.1;20.6;28.22;22.34;29.04;23.32;33.21;30.13;35.75;22.25;19.96;20.08;23.88;23.73;25.63;25.41;24.04;26.76;31.0;26.82;27.11;24.91;24.1;33.26;29.69;31.32;24.73;20.82;23.77;21.62;31.45;29.19;33.46;25.17;21.36;18.66;21.13;21.8;29.79;25.32;20.32;18.02;21.63;20.64;23.47;27.83;26.84;25.69;20.52;21.72;20.38;19.69;19.36;17.77;19.09;22.33;21.51;26.52;34.38;31.65;34.68;37.22;20.81;23.63;18.24;20.21;18.82;17.94;19.33;20.43;20.45;20.66;17.35;20.72;18.98;17.78;16.89;20.34;28.18;28.02;36.85;33.38;26.91;42.24;40.72;39.46;34.27;42.54;46.42;38.62;39.77;45.45;57.73;41.58;53.6;42.74;32.76;37.08;40.81;38.46;36.71;50.72;66.85;74.53;85.24;88.14;29.07;34.12;25.52;32.6;33.32;47.55;60.82;40.64;57.96;29.03;33.22;42.11;33.83;28.09;29.6;41.36;37.93;34.42;37.75;42.98;39.69;42.01;31.53;39.58;39.33;36.2;35.16;36.68;30.29;36.33;27.57;29.27;26.26;27.6;27.74;28.97;31.27;23.93;23.5;20.94;21.95;24.99;18.74;19.71;22.59;20.34;19.06;19.51;22.92;26.48;20.92;24.32;27.02;25.97;24.23;24.43;32.27;24.53;24.96;24.95;26.71;23.41;27.95;28.22;41.44;47.0;74.18;53.23;43.82;21.05;21.33;20.64;23.39;26.27;28.39;23.4;27.17;21.17;19.99;18.55;21.82;20.09;18.57;24.1;18.33;19.58;22.7;20.97;18.95;19.48;20.14;20.61;21.73;20.87;24.04;22.52;28.04;24.11;29.7;26.18;18.26;18.66;19.13;19.73;23.52;22.21;42.48;27.16;34.64;19.14;18.95;16.69;18.6;17.3;19.99;19.1;19.83;22.01;16.73;16.1;16.54;18.62;18.2;16.91;14.21;15.64;18.72;17.15;15.09;18.37;15.49;19.85;19.43;18.24;22.9;18.37;19.24;19.59;23.62;22.24;21.91;16.83;19.0;19.8;19.2;18.39;21.96;23.83;21.1;16.34;15.51;23.57;25.95;20.11;20.48;28.13;27.3;23.34;23.35;23.2;25.38;22.61;21.51;18.72;20.87;24.4;31.04;27.2;24.3;22.81;23.43;27.35;23.03;22.02;28.78;29.46;27.36;22.03;21.0;17.95;18.88;16.89;19.14;16.73;21.92;26.83;17.7;20.83;23.78;26.88;24.56;21.64;27.99;26.95;23.08;26.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;10;9;5;5;8;10;12;13;8;6;6;8;8;9;5;11;10;8;9;12;10;10;10;10;12;9;9;5;12;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;10;6;15 8;11;9;8;4;4;7;9;11;12;7;5;5;7;7;8;4;10;9;7;8;11;9;9;9;9;11;8;8;4;11;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;9;5;14 8;11;9;8;4;4;7;9;11;12;7;5;5;7;7;8;4;10;9;7;8;11;9;9;9;9;11;8;8;4;11;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;9;5;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ECJ_A:MET.100-.;4ECJ_A:PHE.101-.;4ECJ_A:GLN.102-.;4ECJ_A:MET.103-.;4ECJ_A:GLY.104-.;4ECJ_A:GLY.105-.;4ECJ_A:PRO.108-.;4ECJ_A:GLU.134-.;4ECJ_A:ARG.137-.;4ECJ_B:TYR.7-.;4ECJ_B:THR.8-.;4ECJ_B:ALA.9-.;4ECJ_B:ALA.10-.;4ECJ_B:THR.11-.;4ECJ_B:PRO.12-.;4ECJ_B:ASN.13-.;4ECJ_B:GLY.14-.;4ECJ_B:HIS.15-.;4ECJ_B:LYS.16-.;4ECJ_B:VAL.17-.;4ECJ_B:LEU.33-.;4ECJ_B:PHE.35-.;4ECJ_B:LYS.38-.;4ECJ_B:GLU.39-.;4ECJ_B:GLN.40-.;4ECJ_B:LYS.41-.;4ECJ_B:PHE.45-.;4ECJ_B:ASN.49-.;4ECJ_B:ASN.51-.;4ECJ_B:GLY.52-.;4ECJ_B:ARG.53-.;4ECJ_B:ILE.54-.;4ECJ_B:PRO.55-.;4ECJ_B:ALA.56-.;4ECJ_B:PHE.68-.;4ECJ_B:GLU.69-.;4ECJ_B:SER.70-.;4ECJ_B:GLY.71-.;4ECJ_B:ALA.72-.;4ECJ_B:ILE.73-.;4ECJ_B:GLN.102-.;4ECJ_B:MET.103-.;4ECJ_B:GLY.104-.;4ECJ_B:GLY.107-.;4ECJ_B:PRO.108-.;4ECJ_B:GLY.111-.;4ECJ_B:GLN.112-.;4ECJ_B:ALA.162-.;4ECJ_B:TRP.166-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 32.83;35.37;23.91;27.86;28.27;36.95;30.16;39.22;34.13;34.04;41.08;35.46;30.19;33.54;51.77;34.75;36.81;65.1;44.04;51.78 32.82999801635742;35.369998931884766;23.90999984741211;27.85999870300293;28.270000457763672;36.95000076293945;30.15999984741211;39.220001220703125;34.12999725341797;34.040000915527344;41.08000183105469;35.46000289916992;30.190000534057617;33.540000915527344;51.77000045776367;34.75;36.80999755859375;65.0999984741211;44.040000915527344;51.78000259399414 22.225001335144043;22.085000038146973;21.77500057220459;21.889999389648438;21.630001068115234;24.100000381469727;25.829999923706055;27.15999984741211;27.844999313354492;27.15999984741211;28.09000015258789;30.15999984741211;28.710000038146973;26.94999885559082;26.859999656677246;33.46000289916992;34.345001220703125;34.040000915527344;36.20000076293945;33.82999801635742 False 20.0 20.0 0.0 0.2472093105316162 0.4673373699188232 1.76 0.1830 0.1634 3.32 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.79 1.96 3514.0 1.3191446603027164 29.12814304804008 24.94499969482422 1.76 1.76 1.10 4ECJ True 0.0196 False True 4ECJ_GSH_D 4ecj 2012-03-26 dimeric X-RAY DIFFRACTION TRANSFERASE 5.6 1.76 4ecj__1__1.B__1.D 4ecj 1 artifact 25 15 1.B B 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.D B 2 4ecj__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 6.04385;-15.003750000000002;-18.1873 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 15 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_69_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_13_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_53_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_102_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_41_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_41_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.A;1.B A;B 1;1 244;244 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__A0A0H2Z874 1.F B 3 1.B_102_101;1.B_16_15;1.B_54_53;1.B_70_69;1.B_41_40;1.B_13_12;1.B_40_39;1.B_53_52;1.B_69_68 1.A_100_98;1.A_104_102;1.A_105_103;1.A_137_135;1.B_11_10;1.B_12_11;1.B_13_12;1.B_14_13;1.B_16_15;1.B_35_34;1.B_38_37;1.B_40_39;1.B_41_40;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_68_67;1.B_69_68;1.B_70_69;1.B_71_70;1.B_102_101;1.B_103_102;1.B_166_165 15.0 0.76 18.0 0.71 23.0 ['O32'] ['2.21'] ['0.41'] ['20'] Pass GSH -1763747 161 11GS__C__GSH 0.901 0.172 27.69 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.091;0.122;0.131;0.102;0.111;0.093;0.115;0.144;0.137;0.234;0.158;0.118;0.112;0.147;0.143;0.197;0.146;0.175;0.118;0.119;0.12;0.11;0.126;0.141;0.122;0.097;0.084;0.122;0.148;0.115;0.091;0.115;0.097;0.343 -0.82;-0.27;-0.165;-0.871;-0.289;-1.0;-0.074;-0.035;0.164;1.11;-0.254;-0.011;-0.41;0.292;-0.205;0.941;0.262;-0.027;-0.293;-0.552;-0.245;-0.505;-0.141;-0.08;-0.636;-0.943;-0.734;-0.435;0.293;-0.46;-0.612;-0.729;-0.728;nan 0.957;0.955;0.931;0.96;0.95;0.977;0.935;0.962;0.884;0.773;0.891;0.958;0.95;0.963;0.916;0.939;0.931;0.933;0.941;0.961;0.975;0.978;0.978;0.97;0.954;0.973;0.967;0.959;0.927;0.971;0.975;0.966;0.983;0.702 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6 15.71;16.8;16.48;16.21;9.91;15.33;15.73;11.86;15.11;14.63;17.31;11.41;17.6;22.06;17.73;22.8;22.75;23.49;23.87;20.62;29.01;26.13;29.47;19.05;16.29;20.35;21.82;16.76;18.08;19.81;14.81;12.3;14.57;13.86;7.23;11.02;11.9;13.33;18.91;15.76;20.85;15.01;11.84;10.99;5.92;14.5;14.34;14.9;13.09;8.69;6.42;9.52;11.58;7.79;9.98;13.57;8.01;10.51;6.86;11.77;10.12;20.17;13.79;15.76;15.63;14.09;18.31;15.06;7.81;11.06;40.28;40.08;47.98;49.08;31.25;30.98;30.41;26.47;28.08;26.96;22.72;20.94;20.39;19.14;52.93;54.31;55.37;58.81;53.82;57.7;62.9;64.12;61.57;27.63;31.13;32.68;26.79;29.67;31.53;27.37;34.09;23.3;17.89;18.12;24.6;18.53;22.03;18.7;27.07;19.61;22.54;25.71;11.29;14.21;13.87;8.76;16.1;12.58;17.84;23.88;23.21;24.88;25.3;24.6;23.03;20.94;20.93;19.15;17.49;22.63;22.92;30.18;26.01;24.66;14.22;18.03;17.87;15.86;18.44;16.72;16.45;18.7;19.18;22.97;21.82;15.73;12.31;17.51;16.55;13.11;12.48;15.43;8.45;16.35;21.38;29.03;32.77;19.55;16.45;15.51;11.02;14.93;17.41;15.85;15.04;15.95;15.9;16.84;18.82;17.75;14.61;14.2;17.72;19.47;19.81;19.26;26.64;18.98;14.83;12.57;12.63;18.5;15.98;12.18;11.55;8.97;9.97;11.07;6.7;8.05;11.29;12.1;9.8;13.59;9.73;11.77;11.02;13.78;9.87;9.52;11.43;11.36;9.5;10.14;5.09;7.03;10.92;11.49;13.61;13.41;18.49;11.32;10.63;14.42;11.55;17.87;13.87;14.16;12.03;21.59;10.62;10.57;3.47;12.32;10.19;7.16;13.11;12.84;12.88;11.94;20.94;15.28;23.55;17.02;11.67;15.35;18.65;13.49;15.14;11.97;5.69;21.63;22.71;23.36;24.4;21.01;18.74;20.42;21.62;17.64;16.73;21.39;24.74;12.39;9.81;10.61;8.62;12.52;16.62;18.12;23.08;7.99;13.24;13.84;9.2;14.37;16.17;12.68;19.0;11.8;13.83;17.77;15.4;15.58;12.38;13.84;13.89;10.86;16.79;15.21;16.02;23.06;44.16;48.44;42.93;47.5;40.98;47.26;39.07;39.84;40.3;35.56;29.23;33.23;38.08;27.69;37.58;52.14;56.88;58.18;58.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;10;9;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;19 12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;9;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 11GS_A:TYR.8-.;11GS_A:PHE.9-.;11GS_A:VAL.11-.;11GS_A:ARG.12-.;11GS_A:GLY.13-.;11GS_A:ARG.14-.;11GS_A:CYS.15-.;11GS_A:LEU.18-.;11GS_A:TRP.39-.;11GS_A:GLN.40-.;11GS_A:LYS.45-.;11GS_A:CYS.48-.;11GS_A:TYR.50-.;11GS_A:GLY.51-.;11GS_A:GLN.52-.;11GS_A:LEU.53-.;11GS_A:PRO.54-.;11GS_A:LYS.55-.;11GS_A:TYR.64-.;11GS_A:GLN.65-.;11GS_A:SER.66-.;11GS_A:ASN.67-.;11GS_A:THR.68-.;11GS_A:ILE.69-.;11GS_A:GLU.98-.;11GS_A:ARG.101-.;11GS_A:CYS.102-.;11GS_A:ILE.105-.;11GS_A:TYR.109-.;11GS_B:ASP.95-.;11GS_B:GLY.96-.;11GS_B:GLU.98-.;11GS_B:ASP.99-.;11GS_D:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 12.57;12.24;15.73;14.21;18.12;19.73;25.96;30.29;26.53;29.63;32.1;28.29;18.94;27.26;43.56;32.79;35.56;41.3;43.58;45.39 12.569999694824219;12.239999771118164;15.729999542236328;14.210000038146973;18.1200008392334;19.73000144958496;25.959999084472656;30.290000915527344;26.530000686645508;29.630001068115234;32.099998474121094;28.290000915527344;18.940000534057617;27.260000228881836;43.560001373291016;32.790000915527344;35.560001373291016;41.29999923706055;43.58000183105469;45.38999938964844 15.360000133514404;17.140000343322754;15.884999752044678;16.0;15.360000133514404;17.949999809265137;18.940000534057617;20.93000030517578;20.93000030517578;22.630001068115234;22.835000038146973;25.299999237060547;24.600000381469727;21.389999389648438;18.940000534057617;26.070000648498535;27.369998931884766;26.959999084472656;28.079999923706055;26.744999885559082 False 20.0 20.0 0.0 0.1946568489074707 1.026350021362305 2.3 0.2700 0.214 8.65 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.52 3.37 3538.0 2.040656349749894 22.43574345044459 19.804999351501465 2.3 2.3 3.5 11GS True 0.056 False False 11GS_GSH_C 11gs 1997-11-03 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 2.3 11gs__1__1.A_1.B__1.C_1.D 11gs 1 holo 31 19 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;1.D A;A 2;3 11gs__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.20625;8.1909;26.92355 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True EAA:D:C11;GSH:C:SG2;GSH:F:SG2;EAA:G:C11 False True True 9 18 15 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_99_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.I A;A 3;5 1.A_14_11;1.A_45_42;1.A_98_95;1.A_52_49;1.A_53_50;1.A_65_62;1.A_67_64;1.A_66_63;1.B_99_96 1.A_8_5;1.A_9_6;1.A_13_10;1.A_14_11;1.A_39_36;1.A_45_42;1.A_50_47;1.A_51_48;1.A_52_49;1.A_53_50;1.A_54_51;1.A_64_61;1.A_65_62;1.A_66_63;1.A_67_64;1.A_98_95;1.B_95_92;1.B_99_96 14.0 0.72 18.0 0.75 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['27.88', '76.72'] ['18.57', '38.58'] ['6.99', '6.38'] ['2.56', '2.59'] ['-39.51', '-158.83'] ['N1', 'OE1'] ['2.49', '2.20'] ['0.46', '0.41'] ['31', '51'] Fail GSH -1763749 163 11GS__F__GSH 0.916 0.162 32.47 1.0 20.0 1.0 B 210.0 F 2.0 . True 0.12;0.084;0.122;0.08;0.092;0.108;0.138;0.135;0.098;0.086;0.087;0.128;0.15;0.314;0.225;0.104;0.122;0.149;0.146;0.149;0.131;0.119;0.104;0.145;0.099;0.111;0.116;0.129;0.115;0.097;0.123;0.123;0.219;0.376 -0.385;-0.725;-0.636;-0.982;-0.801;-0.534;-0.034;-0.397;-0.499;-1.101;-0.67;-0.33;0.431;2.266;0.641;-0.309;-0.215;0.325;-0.162;0.057;0.007;-0.774;-0.566;-0.176;-0.592;-0.489;-0.316;-0.304;-0.729;-0.943;0.096;-0.416;1.68;nan 0.96;0.972;0.954;0.975;0.972;0.945;0.958;0.958;0.941;0.971;0.946;0.965;0.93;0.823;0.869;0.958;0.926;0.928;0.926;0.948;0.964;0.955;0.96;0.934;0.964;0.968;0.969;0.975;0.966;0.966;0.96;0.957;0.919;0.604 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.58 9.31;10.13;7.72;11.87;11.93;17.36;22.49;16.78;11.46;11.96;13.87;10.04;11.49;13.61;13.41;18.49;11.32;10.63;14.42;11.55;17.87;14.1;13.15;9.79;11.28;15.2;12.17;12.79;23.99;11.33;10.01;14.2;18.71;10.8;15.46;15.32;14.77;11.99;14.74;13.25;11.16;18.11;20.72;21.52;20.79;21.53;28.44;24.39;27.57;26.63;30.65;32.0;24.02;20.78;21.86;21.71;20.3;21.54;25.11;14.84;19.38;16.2;14.67;15.3;13.72;17.28;18.48;13.13;17.59;19.79;14.97;16.27;16.27;18.48;13.5;13.12;14.05;13.51;9.15;4.44;12.73;19.02;12.0;10.75;13.35;10.29;15.69;10.57;17.13;14.82;19.67;18.54;15.95;10.49;16.44;12.67;11.14;3.24;12.33;42.94;43.28;47.41;50.08;36.44;33.3;32.64;28.13;31.63;29.08;25.4;23.42;21.21;18.1;52.69;56.62;56.84;60.81;57.23;60.47;65.34;67.75;64.94;26.39;29.5;34.06;34.77;30.2;28.73;29.18;39.73;29.73;23.3;23.13;23.47;21.06;25.29;28.8;24.24;23.71;27.62;33.21;14.19;12.84;14.84;12.74;15.75;15.2;17.93;20.26;23.7;24.44;28.77;27.66;27.2;23.91;22.69;22.12;23.65;25.97;27.56;27.33;32.5;24.08;18.76;19.09;18.27;17.97;17.87;19.92;18.57;20.6;17.36;19.27;20.48;19.41;13.61;19.95;20.26;14.3;13.6;16.89;12.46;20.55;24.79;27.06;31.26;15.53;16.0;16.11;15.17;16.23;15.43;18.53;16.61;14.71;18.86;17.28;22.28;18.33;15.45;16.13;18.87;17.45;14.78;23.27;24.14;24.01;12.73;12.51;11.81;15.58;11.16;11.48;12.83;10.07;8.03;13.88;11.02;4.51;13.67;8.9;11.64;15.35;11.18;15.08;12.27;14.39;12.54;13.26;13.39;14.17;12.19;13.1;7.65;6.73;11.73;14.37;16.17;12.68;19.0;11.8;13.83;17.77;15.4;15.58;11.33;14.66;14.2;18.91;12.71;7.31;6.5;11.92;13.14;15.16;11.67;7.87;13.0;13.01;14.91;14.48;22.37;16.36;11.43;16.27;21.02;15.23;13.26;16.32;5.97;17.22;20.06;21.94;28.1;20.75;20.47;19.86;22.86;14.96;24.86;22.75;26.87;44.41;51.8;41.2;35.87;38.83;40.28;37.99;36.96;42.19;36.51;40.58;29.16;29.15;7.54;37.43;54.94;58.74;59.62;58.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;19 8;4;9;8;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;19 8;4;9;8;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 11GS_A:ASP.95-.;11GS_A:GLY.96-.;11GS_A:GLU.98-.;11GS_A:ASP.99-.;11GS_B:TYR.8-.;11GS_B:PHE.9-.;11GS_B:VAL.11-.;11GS_B:ARG.12-.;11GS_B:GLY.13-.;11GS_B:ARG.14-.;11GS_B:CYS.15-.;11GS_B:LEU.18-.;11GS_B:TRP.39-.;11GS_B:GLN.40-.;11GS_B:LYS.45-.;11GS_B:CYS.48-.;11GS_B:TYR.50-.;11GS_B:GLY.51-.;11GS_B:GLN.52-.;11GS_B:LEU.53-.;11GS_B:PRO.54-.;11GS_B:LYS.55-.;11GS_B:TYR.64-.;11GS_B:GLN.65-.;11GS_B:SER.66-.;11GS_B:ASN.67-.;11GS_B:THR.68-.;11GS_B:ILE.69-.;11GS_B:GLU.98-.;11GS_B:ARG.101-.;11GS_B:CYS.102-.;11GS_B:ILE.105-.;11GS_B:TYR.109-.;11GS_G:EAA..-. 19.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 30.95;27.78;25.57;19.48;16.84;30.83;27.74;30.97;30.76;30.15;35.43;35.8;31.37;37.5;50.07;36.05;37.17;37.28;40.02;37.63 30.94999885559082;27.780000686645508;25.56999969482422;19.479999542236328;16.84000015258789;30.829999923706055;27.740001678466797;30.969999313354492;30.760000228881836;30.149999618530273;35.43000030517578;35.79999923706055;31.369998931884766;37.5;50.06999969482422;36.04999923706055;37.16999816894531;37.28000259399414;40.02000045776367;37.62999725341797 15.424999713897705;17.539999961853027;16.48500156402588;16.8100004196167;16.05500030517578;19.09000015258789;19.94999885559082;23.77999973297119;24.14000129699707;25.56999969482422;27.200000762939453;28.130001068115234;27.740001678466797;24.389999389648438;20.539999961853027;29.15499973297119;30.175000190734863;30.149999618530273;31.16999912261963;29.73000144958496 False 20.0 20.0 0.0 0.1869451999664306 1.026350021362305 2.3 0.2700 0.214 8.65 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.52 3.37 3538.0 2.040656349749894 22.43574345044459 19.804999351501465 2.3 2.3 3.5 11GS True 0.056 False False 11GS_GSH_F 11gs 1997-11-03 dimeric X-RAY DIFFRACTION TRANSFERASE 6.4 2.3 11gs__1__1.A_1.B__1.F_1.G 11gs 1 holo 31 16 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F;1.G B;B 2;3 11gs__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 14.2982;15.0572;5.2129 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True EAA:D:C11;GSH:C:SG2;GSH:F:SG2;EAA:G:C11 False True True 8 17 11 1.A_99_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrophobic_contacts;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G;1.J B;B 3;5 1.B_14_11;1.B_65_62;1.B_66_63;1.B_45_42;1.B_52_49;1.B_53_50;1.B_67_64;1.A_99_96 1.A_95_92;1.A_99_96;1.B_8_5;1.B_9_6;1.B_14_11;1.B_39_36;1.B_45_42;1.B_50_47;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_64_61;1.B_65_62;1.B_66_63;1.B_67_64;1.B_98_95 14.0 0.8 18.0 0.63 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['117', '116', '285'] ['24.91', '77.73', '116.52'] ['18.57', '40.58', '49.75'] ['4.01', '4.12', '0.97'] ['2.56', '4.31', '4.21'] ['-42.48', '-161.09', '151.24'] ['N1'] ['2.48'] ['0.46'] ['24'] Fail GSH -1766334 149 1HNL__B__GSH 0.865 0.162 26.38 1.0 20.0 1.0 A 500.0 B 2.0 . True 0.067;0.063;0.103;0.212;0.092;0.056;0.11;0.151;0.507;0.595;0.628;0.401;0.231;0.078;0.057;0.051;0.065;0.059;0.058;0.06;0.06;0.051;0.044;0.085;0.065;0.076;0.083;0.117;0.104 -1.027;-0.856;-0.443;2.502;-0.193;-0.912;-0.078;0.998;8.862;7.952;10.713;6.09;2.128;-0.765;-0.934;-1.039;-1.056;-0.955;-0.896;-1.071;-0.855;-1.038;-1.181;-0.889;-1.031;-0.716;-0.56;-0.226;-0.238 0.982;0.977;0.93;0.852;0.942;0.99;0.935;0.852;0.304;0.219;0.436;0.758;0.712;0.973;0.976;0.989;0.974;0.978;0.979;0.983;0.983;0.985;0.988;0.959;0.976;0.967;0.96;0.908;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.83;10.08;9.91;7.62;10.54;12.01;11.73;10.78;11.41;12.41;12.82;13.67;14.15;13.64;15.14;13.76;15.29;15.42;17.12;17.06;15.6;17.53;22.9;22.87;25.3;25.59;23.96;15.16;17.44;16.1;15.57;23.36;28.35;30.0;30.72;30.9;31.83;32.61;34.3;14.87;13.45;13.01;11.65;12.68;12.79;12.93;14.32;15.18;13.61;13.77;15.47;15.49;14.46;13.85;12.99;12.83;15.02;8.9;11.45;12.68;12.7;12.2;9.63;15.94;18.83;21.78;21.33;44.59;48.18;50.78;51.24;48.28;53.28;55.78;56.86;57.11;56.69;57.8;56.35;57.5;57.77;57.15;57.5;58.62;59.29;59.07;59.69;56.44;55.37;53.93;54.04;55.26;51.34;47.14;43.58;45.44;46.76;39.03;35.07;30.87;32.4;37.87;38.54;38.83;38.71;38.06;38.72;24.83;20.13;16.4;13.99;19.75;19.34;18.15;20.49;13.32;11.23;11.71;9.21;11.67;14.6;10.65;11.18;11.8;13.23;10.0;12.29;11.81;10.95;10.61;11.62;15.48;15.41;17.39;11.91;11.79;10.98;9.86;13.85;16.36;19.16;20.44;11.23;10.7;9.91;10.34;10.18;10.34;10.26;10.53;9.86;10.93;10.54;12.26;9.5;10.05;9.75;9.89;8.82;8.25;9.07;10.31;10.04;9.63;11.46;8.9;7.49;8.33;6.74;10.59;7.56;6.03;8.71;9.69;9.6;6.75;9.77;10.16;9.9;9.21;9.62;9.99;11.77;11.85;10.23;14.26;17.69;19.13;20.07;20.71;9.36;11.76;12.52;15.39;12.53;13.88;12.46;11.71;11.05;12.44;12.3;7.89;7.58;8.54;13.08;15.19;17.09;19.59;16.03;17.77;18.94;17.89;18.85;17.34;18.35;15.9;17.26;16.47;17.53;19.1;23.28;24.72;26.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;12;13;15;7;9;6;8;9;6;6;11;9;7;6;9;9;6;8;6;7;6;10;12;8;8;12;9 8;8;11;12;14;6;8;5;7;8;5;5;10;8;6;5;8;8;5;7;5;6;5;9;11;7;7;11;8 8;8;11;12;14;6;8;5;7;8;5;5;10;8;6;5;8;8;5;7;5;6;5;9;11;7;7;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1HNL_A:ILE.59-.;1HNL_A:ASN.60-.;1HNL_A:ARG.62-.;1HNL_A:TYR.63-.;1HNL_A:TRP.64-.;1HNL_A:CYS.65-.;1HNL_A:ASN.66-.;1HNL_A:ALA.73-.;1HNL_A:VAL.74-.;1HNL_A:ASN.75-.;1HNL_A:ALA.76-.;1HNL_A:ALA.77-.;1HNL_A:HIS.78-.;1HNL_A:LEU.79-.;1HNL_A:SER.80-.;1HNL_A:ALA.83-.;1HNL_A:LEU.84-.;1HNL_A:ASP.91-.;1HNL_A:ALA.92-.;1HNL_A:VAL.93-.;1HNL_A:ALA.94-.;1HNL_A:CYS.95-.;1HNL_A:ALA.96-.;1HNL_A:LYS.97-.;1HNL_A:ARG.98-.;1HNL_A:VAL.99-.;1HNL_A:VAL.100-.;1HNL_A:ARG.101-.;1HNL_A:ASP.102-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 30.82;30.61;32.05;32.04;33.64;27.28;23.79;22.7;23.1;21.49;19.58;21.37;19.68;16.81;15.84;24.84;29.39;32.86;35.47;34.27 30.81999969482422;30.610000610351562;32.04999923706055;32.040000915527344;33.63999938964844;27.280000686645508;23.790000915527344;22.700000762939453;23.100000381469727;21.489999771118164;19.579999923706055;21.369998931884766;19.68000030517578;16.809999465942383;15.84000015258789;24.84000015258789;29.389999389648438;32.86000061035156;35.470001220703125;34.27000045776367 23.100000381469727;22.09500026702881;23.790000915527344;23.35999870300293;30.0;20.390000343322754;21.409998893737793;20.100000381469727;21.369998931884766;18.640000343322754;17.25;19.68000030517578;20.3100004196167;14.869999885559082;13.670000076293945;19.940000534057617;19.75;21.44999885559082;21.369998931884766;23.100000381469727 False 20.0 20.0 0.0 0.1224019527435302 0.1283333301544189 1.8 NotAvailable 0.12 8.27 3.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 84.5 4.62 1161.0 1.930915301389076 18.404608180664614 14.600000381469728 1.8 1HNL True False False 1HNL_GSH_B 1hnl 1994-12-22 monomeric X-RAY DIFFRACTION HYDROLASE (O-GLYCOSYL) 1.8 1hnl__1__1.A__1.B 1hnl 1 artifact 13 8 1.A A 1 130 CATH__1.10.530.10,SCOP2B__8043304,Pfam__PF00062,UniProt__P61626 1.A A 1 130 CATH__1.10.530.10,SCOP2B__8043304,Pfam__PF00062,UniProt__P61626 1.B A 2 1hnl__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 10.29535;14.41395;42.491550000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 13 8 1.A_63_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_63_type:hydrophobic_contacts;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrophobic_contacts;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_98_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 130 CATH__1.10.530.10,SCOP2B__8043304,Pfam__PF00062,UniProt__P61626 1.A A 1 130 CATH__1.10.530.10,SCOP2B__8043304,Pfam__PF00062,UniProt__P61626 1.C A 3 1.A_63_62;1.A_98_97;1.A_79_78;1.A_64_63 1.A_59_58;1.A_63_62;1.A_64_63;1.A_65_64;1.A_76_75;1.A_77_76;1.A_78_77;1.A_79_78;1.A_94_93;1.A_95_94;1.A_96_95;1.A_98_97;1.A_99_98 14.0 0.96 12.0 3.25 15.0 ['CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'C3,CA3,N3,C2'] ['367', '1178', '348'] ['62.29', '19.32', '44.75'] ['29.72', '8.38', '21.04'] ['1.41', '0.70', '1.12'] ['0.82', '3.65', '4.60'] ['148.32', '154.69', '148.68'] ['CB1,CG1,CD1', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '366', '34', '302'] ['113.04', '116.54', '114.19', '122.34'] ['2.23', '2.02', '1.12', '1.44'] ['3.02', '0.01', '3.26', '2.74'] ['-5.16', '2.14', '-5.66', '-8.89'] ['101.51', '120.85', '107.83', '109.55'] ['CA3', 'HA32', 'HA1'] ['2.49', '1.87', '2.48'] ['0.42', '0.56', '0.48'] ['14', '4', '7'] Fail GSH -1773477 92 1KCG__D__GSH 1.0 C 999.0 D 3.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.0;0.75;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 80.03;84.44;83.76;82.35;86.56;93.3;99.71;91.55;75.44;74.99;72.34;71.03;74.55;78.73;83.68;82.87;62.08;54.9;54.02;55.39;50.81;45.5;41.0;35.52;44.57;34.95;38.0;26.38;38.89;24.66;39.09;26.81;29.86;25.57;31.45;25.97;37.25;29.31;27.61;20.4;18.99;21.96;21.37;18.26;16.62;38.73;41.91;42.17;46.87;23.69;28.94;36.05;45.46;20.9;33.08;35.78;30.5;29.43;31.5;38.12;43.06;41.21;48.6;43.9;66.42;72.23;82.19;71.81;40.9;49.65;47.73;49.08;71.37;100.58;55.29;67.68;71.1;66.35;69.57;78.32;89.9;99.74;89.01;73.08;76.37;77.88;78.6;76.9;79.57;79.62;87.71;88.04;79.1;83.25;82.75;82.75;91.3;86.1;83.03;87.27;81.81;86.0;80.97;78.05;91.23;95.73;97.7;97.02;101.9;101.24;104.64;106.68;78.68;73.87;64.77;66.43;71.71;69.21;73.99;69.57;27.4;27.72;29.03;27.81;30.34;36.68;29.65;37.29;33.97;27.06;38.88;40.54;47.75;46.35;46.56;29.28;16.65;21.12;19.28;21.69;34.57;18.4;17.08;14.11;14.35;11.94;19.34;14.55;18.04;20.86;13.44;14.22;18.95;18.81;4.19;18.63;16.5;21.37;22.48;17.48;27.55;20.38;10.18;23.22;31.51;34.74;35.15;30.48;48.76;47.33;58.27;70.72;69.84;71.27;33.6;30.89;37.56;31.27;41.16;52.41;45.99;53.81;30.27;29.98;26.52;27.83;35.3;37.89;31.33;33.19;37.04;38.16;38.28;29.99;31.22;32.09;29.3;22.67;19.35;15.95;25.1;37.08;41.28;43.76;50.82;52.54;62.76;71.74;59.53;46.86;41.59;46.98;46.5;42.79;43.06;46.8;45.19;48.99;40.4;48.09;49.42;54.46;63.52;57.69;60.98;71.66;77.29;86.11;93.91;92.41;47.59;53.76;56.02;68.0;55.39;58.24;60.1;54.24;64.16;50.67;48.55;51.57;61.53;45.55;54.66;66.46;68.15;70.34;71.28;73.05;70.45;68.69;79.82;91.11;98.17;97.91;104.35 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;11;7;9;9;7;10;7;10;6;9;5;13;9;7;10;7;15;9;12;9;12;9;9;11;12;10;10;10 8;8;5;10;6;8;8;6;9;6;9;5;8;4;12;8;6;9;6;14;8;11;8;11;8;8;10;11;9;9;9 8;8;5;10;6;8;8;6;9;6;9;5;8;4;12;8;6;9;6;14;8;11;8;11;8;8;10;11;9;9;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1KCG_A:MET.92-.;1KCG_C:ASP.1-.;1KCG_C:ALA.2-.;1KCG_C:HIS.3-.;1KCG_C:SER.4-.;1KCG_C:LEU.5-.;1KCG_C:ASP.29-.;1KCG_C:CYS.99-.;1KCG_C:GLU.100-.;1KCG_C:CYS.101-.;1KCG_C:GLU.102-.;1KCG_C:ALA.103-.;1KCG_C:ASP.104-.;1KCG_C:GLY.105-.;1KCG_C:TYR.106-.;1KCG_C:ILE.107-.;1KCG_C:CYS.162-.;1KCG_C:LYS.163-.;1KCG_C:SER.164-.;1KCG_C:TRP.165-.;1KCG_C:LEU.166-.;1KCG_C:ARG.167-.;1KCG_C:ASP.168-.;1KCG_C:PHE.169-.;1KCG_C:LEU.170-.;1KCG_C:MET.171-.;1KCG_C:HIS.172-.;1KCG_C:ARG.173-.;1KCG_C:LYS.174-.;1KCG_C:LYS.175-.;1KCG_C:GLU.178-. 7.0 2.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 113.46;108.47;107.71;108.49;109.48;101.23;96.95;95.61;83.19;99.35;103.22;99.35;89.74;106.72;112.75;103.28;109.05;114.62;112.81;112.62 113.45999908447266;108.47000122070312;107.70999908447266;108.48999786376953;109.4800033569336;101.22999572753906;96.95000457763672;95.61000061035156;83.18999481201172;99.35000610351562;103.2199935913086;99.35000610351562;89.73999786376953;106.7199935913086;112.75;103.27999877929688;109.05000305175781;114.6199951171875;112.81000518798828;112.6199951171875 88.88999938964844;83.1099967956543;83.21999740600586;79.6199951171875;83.21999740600586;80.97000122070312;71.18499755859375;66.35000610351562;47.75;54.900001525878906;54.900001525878906;55.38999938964844;61.09000015258789;64.21500396728516;48.68000030517578;48.92000198364258;47.32999801635742;50.81999969482422;48.76000213623047;55.38999938964844 False 20.0 20.0 0.0 0.161811351776123 0.1738910675048828 2.6 0.27 0.22 29.3 4.67 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 3546.0 2.9932294130991464 37.706401601896 33.13999938964844 2.6 2.6 ? 1KCG False 0.05 1KCG_GSH_D 1kcg 2001-11-08 trimeric X-RAY DIFFRACTION IMMUNE SYSTEM 6.0 2.6 1kcg__1__1.C__1.D 1kcg 1 artifact 18 2 1.C C 2 178 CATH__3.30.500.10,SCOP2__8038040,SCOP2__8025661,Pfam__PF00129,UniProt__Q9BZM4 1.C C 2 178 CATH__3.30.500.10,SCOP2__8038040,SCOP2__8025661,Pfam__PF00129,UniProt__Q9BZM4 1.D C 3 1kcg__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 11.70065;-7.09495;49.8 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 2 18 2 1.C_3_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.C_174_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 2 178 CATH__3.30.500.10,SCOP2__8038040,SCOP2__8025661,Pfam__PF00129,UniProt__Q9BZM4 1.C C 2 178 CATH__3.30.500.10,SCOP2__8038040,SCOP2__8025661,Pfam__PF00129,UniProt__Q9BZM4 1.G C 4 1.C_174_165;1.C_3_2 1.C_1_0;1.C_2_1;1.C_3_2;1.C_4_3;1.C_100_91;1.C_101_92;1.C_102_93;1.C_103_94;1.C_104_95;1.C_105_96;1.C_107_98;1.C_163_154;1.C_166_157;1.C_167_158;1.C_170_161;1.C_171_162;1.C_172_163;1.C_174_165 13.0 0.98 12.0 7.8 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['40', '367', '2242', '2112', '928', '3406', '116', '348'] ['54.44', '54.70', '90.47', '70.83', '19.58', '48.01', '74.26', '92.72'] ['27.62', '9.34', '30.52', '29.70', '6.82', '24.07', '33.74', '34.73'] ['12.54', '5.68', '0.17', '0.02', '1.10', '0.03', '11.87', '39.23'] ['0.00', '0.82', '0.80', '3.60', '2.26', '3.49', '0.00', '0.00'] ['143.76', '-122.80', '-134.68', '66.05', '154.31', '-117.07', '153.34', '-20.76'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '372', '2669', '471', '1899', '746', '3342', '34', '85', '3515', '366', '1637', '34', '302', '54'] ['113.84', '113.04', '122.02', '115.83', '122.95', '121.65', '111.16', '111.28', '109.76', '120.45', '116.54', '122.99', '114.19', '122.34', '110.43'] ['2.33', '2.23', '1.83', '1.73', '1.69', '2.57', '2.72', '1.43', '2.06', '2.10', '2.02', '2.15', '1.12', '1.44', '1.93'] ['5.53', '0.13', '0.00', '3.32', '0.13', '4.36', '0.12', '5.43', '1.97', '0.06', '8.60', '0.17', '4.76', '24.82', '11.44'] ['-4.13', '-2.23', '2.01', '-9.97', '5.15', '6.00', '-3.17', '5.93', '4.57', '4.78', '-9.44', '4.17', '-7.00', '20.27', '8.39'] ['104.21', '108.05', '125.69', '98.55', '131.64', '137.08', '102.53', '119.74', '119.19', '130.51', '97.51', '131.95', '106.33', '151.50', '126.61'] ['SG2'] ['2.53'] ['0.49'] ['104'] GSH -1783067 239 5HFI__B__GSH 0.847 0.114 35.72 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.086;0.074;0.064;0.07;0.076;0.053;0.088;0.066;0.124;0.144;0.168;0.093;0.173;0.079;0.121;0.091;0.202;0.079;0.096;0.091;0.067;0.096;0.064;0.072;0.221;0.092 -0.525;-0.855;-0.711;-0.573;-0.594;-0.987;-0.342;-0.733;0.303;0.699;1.023;-0.434;1.36;-0.548;0.244;-0.224;2.037;-0.412;-0.211;-0.268;-0.753;-0.365;-0.812;-0.537;1.384;-0.452 0.957;0.969;0.957;0.983;0.962;0.977;0.959;0.982;0.891;0.82;0.886;0.944;0.913;0.971;0.886;0.923;0.825;0.974;0.941;0.948;0.97;0.946;0.969;0.946;0.878;0.953 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.6;11.13;11.29;13.89;13.43;18.15;14.53;19.02;12.26;10.53;16.46;16.88;11.68;16.09;23.03;17.15;12.62;13.89;13.31;12.89;13.85;20.91;15.77;13.97;12.26;13.07;12.65;15.34;13.02;11.77;12.9;19.39;23.94;25.42;31.88;32.89;24.26;33.72;26.6;30.2;9.65;9.93;10.04;9.62;10.01;14.32;8.2;9.94;11.13;8.93;11.96;13.6;9.07;9.96;9.8;13.09;12.79;12.69;11.38;10.3;9.99;10.22;10.91;33.31;35.52;37.86;40.6;34.8;37.33;36.74;36.62;37.28;39.68;39.68;38.99;39.8;39.45;40.33;44.31;47.06;46.01;32.06;31.41;50.08;60.0;62.74;65.05;67.34;69.05;26.19;21.84;22.98;20.86;20.99;26.75;17.21;28.57;29.66;28.49;26.7;26.19;29.34;31.4;34.11;32.89;11.45;9.79;10.22;11.68;10.29;10.57;11.76;15.13;15.08;16.06;16.49;16.35;12.46;13.92;15.11;17.46;17.71;28.1;45.23;41.91;19.74;23.57;27.95;30.23;25.66;28.84;35.14;32.97;29.36;38.24;28.77;21.19;16.76;17.09;14.24;14.5;14.24;15.06;16.02;20.06;19.72;20.57;20.59;18.76;18.71;14.5;12.75;15.01;17.84;14.76;13.49;14.17;11.85;14.22;14.93;10.82;14.47;16.94;16.99;18.56;19.15;18.25;19.51;22.01;27.85;33.41;29.07;17.22;19.66;19.97;17.4;22.23;22.37;23.36;19.11;25.48;30.0;26.45;16.61;18.54;21.11;20.46;22.65;29.8;37.11;49.3;52.21;53.15;53.38;16.97;18.84;22.4;20.41;20.4;24.07;27.37;20.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;5;15;7;13;6;9;9;11;9;9;13;9;6;6;5;12;8;8;9;8;5;12;9 8;8;6;4;14;6;12;5;8;8;10;8;8;12;8;5;5;4;11;7;7;8;7;4;11;8 8;8;6;4;14;6;12;5;8;8;10;8;8;12;8;5;5;4;11;7;7;8;7;4;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5HFI_A:ASP.14-.;5HFI_A:LEU.16-.;5HFI_A:CYS.17-.;5HFI_A:GLY.18-.;5HFI_A:TRP.19-.;5HFI_A:CYS.20-.;5HFI_A:TYR.21-.;5HFI_A:ALA.23-.;5HFI_A:MET.45-.;5HFI_A:MET.46-.;5HFI_A:HIS.65-.;5HFI_A:ILE.69-.;5HFI_A:LEU.72-.;5HFI_A:TYR.124-.;5HFI_A:MET.172-.;5HFI_A:ALA.177-.;5HFI_A:ALA.178-.;5HFI_A:GLY.179-.;5HFI_A:PHE.180-.;5HFI_A:PRO.181-.;5HFI_A:THR.182-.;5HFI_A:ASP.195-.;5HFI_A:THR.196-.;5HFI_A:GLY.197-.;5HFI_A:ARG.198-.;5HFI_A:LEU.200-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 32.11;34.3;43.77;46.49;48.65;29.61;33.43;32.1;34.75;26.75;25.77;27.11;21.67;28.35;33.81;35.66;39.97;44.37;49.23;46.51 32.1099967956543;34.29999923706055;43.77000045776367;46.4900016784668;48.64999771118164;29.610000610351562;33.43000030517578;32.099998474121094;34.75;26.75;25.770000457763672;27.110000610351562;21.670000076293945;28.349998474121094;33.80999755859375;35.65999984741211;39.970001220703125;44.369998931884766;49.22999954223633;46.5099983215332 21.43000030517578;25.770000457763672;26.44999885559082;30.200000762939453;25.420000076293945;26.1850004196167;24.84000015258789;25.59500026702881;28.349998474121094;20.59000015258789;20.75;25.770000457763672;24.855000495910645;19.55500030517578;17.514999389648438;28.80500030517578;28.770000457763672;29.795000076293945;32.099998474121094;32.099998474121094 False 20.0 20.0 0.0 0.1173262596130371 0.1242988109588623 1.8 0.2436 0.1929 2.9 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.52 3.96 1703.0 1.171394484713198 25.42948236437405 20.64999961853028 1.801 1.8 7.2 5HFI True 0.0507 False False 5HFI_GSH_B 5hfi 2016-01-07 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 6.5 1.801 5hfi__1__1.A__1.B 5hfi 1 artifact 14 3 1.A A 1 237 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q9I774 1.A A 1 237 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q9I774 1.B A 2 5hfi__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -17.4818;4.253699999999999;14.5589 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 2 14 3 1.A_180_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_180_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_19_type:hydrophobic_contacts 1.A A 1 237 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q9I774 1.A A 1 237 CATH__3.40.30.10,Pfam__PF01323,UniProt__Q9I774 1.C A 3 1.A_180_167;1.A_19_12 1.A_16_9;1.A_17_10;1.A_18_11;1.A_19_12;1.A_20_13;1.A_45_38;1.A_65_52;1.A_72_59;1.A_178_165;1.A_179_166;1.A_180_167;1.A_181_168;1.A_197_182;1.A_200_185 14.0 2.07 18.0 1.37 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '367', '285', '285'] ['99.19', '107.33', '76.83', '77.39', '59.49', '62.57', '104.16', '104.31'] ['43.12', '40.47', '28.47', '28.09', '44.45', '30.57', '36.14', '36.88'] ['3.65', '0.20', '0.19', '0.11', '6.62', '2.35', '2.06', '2.19'] ['3.64', '4.43', '3.19', '3.64', '2.38', '0.82', '0.70', '0.70'] ['-138.80', '41.16', '-18.67', '161.29', '-33.85', '-149.26', '132.10', '-47.85'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.06', '5.39', '-2.11', '5.50'] ['1.19', '1.45', '1.19', '1.45'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '471', '34', '303'] ['113.84', '115.83', '114.19', '112.74'] ['2.33', '1.73', '1.12', '3.47'] ['1.05', '0.25', '0.38', '0.01'] ['-2.21', '2.13', '-2.42', '2.06'] ['108.69', '119.53', '111.47', '119.91'] Fail GSH -1784561 349 4NTD__B__GSH 0.59 0.435 30.69 0.5 20.0 1.0 A 401.0 B 2.0 . True 0.074;0.054;0.067;0.051;0.062;0.071;0.097;0.091;0.095;0.074;0.084;0.069;0.046;0.122;0.087;0.119;0.124;0.068;0.114;0.106;0.086;0.05;0.08;0.057;0.067;0.051;0.038;0.058;0.101;0.096;0.073;0.063;0.405 -0.696;-0.838;-0.793;-0.914;-0.722;-0.466;0.477;-0.051;0.171;-0.196;-0.224;-0.4;-0.85;0.103;-0.168;0.568;0.699;-0.542;0.664;0.313;-0.209;-0.884;-0.341;-0.635;-0.605;-0.914;-1.128;-0.707;0.097;0.052;-0.446;nan;nan 0.971;0.976;0.965;0.958;0.946;0.959;0.937;0.964;0.95;0.984;0.96;0.979;0.98;0.939;0.98;0.962;0.974;0.973;0.975;0.981;0.944;0.973;0.872;0.988;0.98;0.963;0.982;0.965;0.973;0.964;0.981;0.982;0.587 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.47;17.72;17.74;18.94;17.12;17.23;17.62;17.76;18.15;17.84;20.09;17.83;18.8;19.58;20.41;18.86;19.92;21.53;21.36;15.49;16.44;17.27;17.37;16.78;16.71;16.77;16.65;19.37;19.33;20.21;22.33;19.33;19.0;19.87;18.88;19.46;20.2;19.83;20.36;21.07;19.54;19.98;19.05;19.42;19.16;20.1;18.99;20.43;19.68;17.18;17.36;17.27;19.18;18.02;19.27;23.11;19.22;23.44;21.53;16.73;18.13;17.25;17.23;22.05;26.11;20.06;19.66;18.06;18.39;20.96;25.12;22.75;17.28;17.18;17.67;19.68;16.37;16.6;17.27;18.48;17.99;20.02;19.54;20.46;16.89;17.69;18.12;19.35;18.03;20.95;17.63;18.32;17.91;18.71;19.03;19.29;21.01;20.32;21.43;22.86;17.95;17.74;17.02;17.45;24.18;23.59;21.73;20.7;18.65;19.67;18.81;18.88;23.85;30.69;42.03;55.81;67.15;79.32;75.51;17.58;17.27;16.94;17.39;17.87;19.39;20.86;19.9;22.09;21.25;17.61;17.35;16.82;17.05;17.43;19.58;21.62;22.03;17.58;17.64;17.56;17.6;18.41;20.1;22.38;20.01;17.64;17.65;18.01;18.91;16.98;16.48;16.63;16.22;16.51;15.88;16.31;16.4;16.41;16.24;17.97;18.14;19.67;19.14;17.88;17.69;18.45;18.27;18.64;18.69;19.08;18.72;19.41;18.4;19.11;21.08;23.19;20.98;18.8;18.82;18.95;19.93;21.98;22.91;22.79;19.05;19.62;19.46;20.91;19.98;20.2;19.71;21.51;20.88;22.06;27.46;23.4;24.7;36.14;38.18;15.08;14.97;15.2;15.85;15.35;16.44;16.74;18.21;15.95;15.47;15.47;16.69;17.17;16.8;16.76;17.09;17.17;17.72;19.15;19.04;17.38;17.91;17.31;18.4;19.59;21.16;19.07;16.04;16.25;16.46;18.81;16.96;14.94;14.91;14.44;14.37;15.33;15.29;16.51;17.4;14.44;13.83;13.27;13.23;13.84;13.61;14.12;13.42;13.27;12.92;13.17;13.95;15.96;15.0;15.51;15.68;14.28;14.99;15.94;15.8;16.12;16.75;17.19;18.74;16.35;15.52;16.31;17.06;16.0;16.59;18.15;17.33;17.0;15.81;15.81;14.43;15.08;15.49;15.23;14.87;15.7;14.41;15.28;15.23;16.61;17.26;19.32;17.06;17.99;16.39;15.47;14.78;14.18;14.35;14.27;15.9;14.36;15.21;14.35;16.05;14.2;13.88;14.54;15.26;14.88;14.88;54.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;. 12;9;9;9;15;11;7;8;13;7;11;5;5;12;11;9;9;15;12;8;8;8;9;5;9;9;8;6;9;8;7;53;1 11;8;8;8;14;10;6;7;12;6;10;4;4;11;10;8;8;14;11;7;7;7;8;4;8;8;7;5;8;7;6;53;1 11;8;8;8;14;10;6;7;12;6;10;4;4;11;10;8;8;14;11;7;7;7;8;4;8;8;7;5;8;7;6;53;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NTD_A:ARG.65-.;4NTD_A:ASN.66-.;4NTD_A:LEU.141-.;4NTD_A:ASP.143-.;4NTD_A:TRP.155-.;4NTD_A:HIS.161-.;4NTD_A:CYS.162-.;4NTD_A:PRO.163-.;4NTD_A:TYR.164-.;4NTD_A:CYS.165-.;4NTD_A:HIS.166-.;4NTD_A:GLY.167-.;4NTD_A:GLY.183-.;4NTD_A:ARG.186-.;4NTD_A:HIS.187-.;4NTD_A:LEU.190-.;4NTD_A:LEU.191-.;4NTD_A:TRP.194-.;4NTD_A:PHE.254-.;4NTD_A:VAL.255-.;4NTD_A:VAL.256-.;4NTD_A:PRO.257-.;4NTD_A:MET.259-.;4NTD_A:GLY.296-.;4NTD_A:ASN.297-.;4NTD_A:ASP.300-.;4NTD_A:PRO.301-.;4NTD_A:ALA.303-.;4NTD_A:LEU.304-.;4NTD_A:VAL.305-.;4NTD_A:SER.308-.;4NTD_C:FAD..-.;4NTD_E:CL..-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 39.28;27.52;37.43;38.41;44.58;32.71;34.2;35.4;39.91;32.87;32.56;31.67;38.09;15.35;22.85;24.78;20.69;24.32;21.66;19.57 39.28000259399414;27.520000457763672;37.43000030517578;38.40999984741211;44.58000183105469;32.709999084472656;34.20000076293945;35.400001525878906;39.90999984741211;32.869998931884766;32.560001373291016;31.670000076293945;38.09000015258789;15.350000381469727;22.849998474121094;24.780000686645508;20.690000534057617;24.31999969482422;21.65999984741211;19.56999969482422 23.449999809265137;23.849998474121094;32.560001373291016;31.18000030517578;33.255001068115234;22.8799991607666;21.979999542236328;20.690000534057617;20.059999465942383;20.45499897003174;20.020000457763672;19.59000015258789;20.44999885559082;19.670000076293945;18.635001182556152;18.09500026702881;17.755000114440918;17.309999465942383;17.280000686645508;17.170000076293945 True 20.0 20.0 0.0 0.1897292137145996 1.0205624103546145 1.6 0.16 0.15 4.41 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 5.66 3036.0 1.457687087882166 28.150678702173472 22.100000381469727 1.6 1.6 2.2 4NTD True 0.01 False False 4NTD_GSH_B 4ntd 2013-12-02 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.3 1.6 4ntd__1__1.A_2.A__1.B_1.C 4ntd 1 holo 74 37 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.B;1.C A;A 2;3 4ntd__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 27.515899999999995;30.90715;13.2213 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 20 9 1.A_161_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;1.A_301_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_297_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_190_type:hydrophobic_contacts;1.A_65_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_186_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_321_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.C;2.G;1.E;1.G A;A;A;A 3;7;5;7 2.A_321_298;1.A_297_274;1.A_161_138;1.A_186_163;1.A_65_42;1.A_301_278;1.A_190_167 1.A_65_42;1.A_141_118;1.A_161_138;1.A_162_139;1.A_163_140;1.A_164_141;1.A_165_142;1.A_166_143;1.A_186_163;1.A_187_164;1.A_190_167;1.A_259_236;1.A_297_274;1.A_300_277;1.A_301_278;1.A_302_279;1.A_303_280;1.A_304_281;2.A_317_294;2.A_321_298 14.0 1.14 12.0 3.1 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'CB2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '2242', '257', '3406', '89', '117', '116'] ['51.31', '53.31', '60.39', '106.77', '96.70', '71.41', '65.17', '58.64'] ['11.90', '8.53', '27.51', '34.37', '52.81', '34.71', '7.14', '6.15'] ['24.75', '35.09', '0.30', '26.13', '0.40', '7.31', '39.86', '46.72'] ['0.00', '0.00', '4.64', '0.00', '3.88', '4.49', '0.00', '0.00'] ['-121.59', '121.22', '-102.78', '-19.95', '13.43', '-42.06', '-130.27', '118.50'] ['CA2,C2', 'CA3,N3'] ['3516', '4520'] ['1.52', '1.46'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.05', '-2.86'] ['1.47', '1.40'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '85', '366', '1637', '34', '54'] ['111.28', '109.76', '116.54', '122.99', '114.19', '110.43'] ['1.43', '2.06', '2.02', '2.15', '1.12', '1.93'] ['0.10', '10.12', '1.81', '0.11', '4.52', '1.55'] ['2.05', '-7.28', '-4.28', '2.02', '6.24', '3.26'] ['114.20', '94.74', '107.91', '127.33', '121.21', '116.72'] ['CG1', 'CB2', 'HG13', 'HA2', 'OE1', 'OE1', 'HB23', 'SG2', 'SG2', 'SG2'] ['3.04', '2.57', '2.38', '2.02', '1.82', '2.57', '1.82', '2.99', '2.60', '2.95'] ['0.40', '0.49', '0.61', '0.42', '0.77', '0.49', '0.77', '0.41', '0.41', '0.40'] ['21', '11', '4', '14', '0', '11', '0', '16', '17', '20'] yes 0.0 8.0 Some GSH -1784563 351 4NTD__B__GSH 0.59 0.435 30.69 0.5 20.0 1.0 A 401.0 B 2.0 . True 0.074;0.054;0.067;0.051;0.062;0.071;0.097;0.091;0.095;0.074;0.084;0.069;0.046;0.122;0.087;0.119;0.124;0.068;0.114;0.106;0.086;0.05;0.08;0.057;0.067;0.051;0.038;0.058;0.101;0.096;0.073;0.063;0.405 -0.696;-0.838;-0.793;-0.914;-0.722;-0.466;0.477;-0.051;0.171;-0.196;-0.224;-0.4;-0.85;0.103;-0.168;0.568;0.699;-0.542;0.664;0.313;-0.209;-0.884;-0.341;-0.635;-0.605;-0.914;-1.128;-0.707;0.097;0.052;-0.446;nan;nan 0.971;0.976;0.965;0.958;0.946;0.959;0.937;0.964;0.95;0.984;0.96;0.979;0.98;0.939;0.98;0.962;0.974;0.973;0.975;0.981;0.944;0.973;0.872;0.988;0.98;0.963;0.982;0.965;0.973;0.964;0.981;0.982;0.587 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.47;17.72;17.74;18.94;17.12;17.23;17.62;17.76;18.15;17.84;20.09;17.83;18.8;19.58;20.41;18.86;19.92;21.53;21.36;15.49;16.44;17.27;17.37;16.78;16.71;16.77;16.65;19.37;19.33;20.21;22.33;19.33;19.0;19.87;18.88;19.46;20.2;19.83;20.36;21.07;19.54;19.98;19.05;19.42;19.16;20.1;18.99;20.43;19.68;17.18;17.36;17.27;19.18;18.02;19.27;23.11;19.22;23.44;21.53;16.73;18.13;17.25;17.23;22.05;26.11;20.06;19.66;18.06;18.39;20.96;25.12;22.75;17.28;17.18;17.67;19.68;16.37;16.6;17.27;18.48;17.99;20.02;19.54;20.46;16.89;17.69;18.12;19.35;18.03;20.95;17.63;18.32;17.91;18.71;19.03;19.29;21.01;20.32;21.43;22.86;17.95;17.74;17.02;17.45;24.18;23.59;21.73;20.7;18.65;19.67;18.81;18.88;23.85;30.69;42.03;55.81;67.15;79.32;75.51;17.58;17.27;16.94;17.39;17.87;19.39;20.86;19.9;22.09;21.25;17.61;17.35;16.82;17.05;17.43;19.58;21.62;22.03;17.58;17.64;17.56;17.6;18.41;20.1;22.38;20.01;17.64;17.65;18.01;18.91;16.98;16.48;16.63;16.22;16.51;15.88;16.31;16.4;16.41;16.24;17.97;18.14;19.67;19.14;17.88;17.69;18.45;18.27;18.64;18.69;19.08;18.72;19.41;18.4;19.11;21.08;23.19;20.98;18.8;18.82;18.95;19.93;21.98;22.91;22.79;19.05;19.62;19.46;20.91;19.98;20.2;19.71;21.51;20.88;22.06;27.46;23.4;24.7;36.14;38.18;15.08;14.97;15.2;15.85;15.35;16.44;16.74;18.21;15.95;15.47;15.47;16.69;17.17;16.8;16.76;17.09;17.17;17.72;19.15;19.04;17.38;17.91;17.31;18.4;19.59;21.16;19.07;16.04;16.25;16.46;18.81;16.96;14.94;14.91;14.44;14.37;15.33;15.29;16.51;17.4;14.44;13.83;13.27;13.23;13.84;13.61;14.12;13.42;13.27;12.92;13.17;13.95;15.96;15.0;15.51;15.68;14.28;14.99;15.94;15.8;16.12;16.75;17.19;18.74;16.35;15.52;16.31;17.06;16.0;16.59;18.15;17.33;17.0;15.81;15.81;14.43;15.08;15.49;15.23;14.87;15.7;14.41;15.28;15.23;16.61;17.26;19.32;17.06;17.99;16.39;15.47;14.78;14.18;14.35;14.27;15.9;14.36;15.21;14.35;16.05;14.2;13.88;14.54;15.26;14.88;14.88;54.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;. 12;9;9;9;15;11;7;8;13;7;11;5;5;12;11;9;9;15;12;8;8;8;9;5;9;9;8;6;9;8;7;53;1 11;8;8;8;14;10;6;7;12;6;10;4;4;11;10;8;8;14;11;7;7;7;8;4;8;8;7;5;8;7;6;53;1 11;8;8;8;14;10;6;7;12;6;10;4;4;11;10;8;8;14;11;7;7;7;8;4;8;8;7;5;8;7;6;53;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;I L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NTD_A:ARG.65-.;4NTD_A:ASN.66-.;4NTD_A:LEU.141-.;4NTD_A:ASP.143-.;4NTD_A:TRP.155-.;4NTD_A:HIS.161-.;4NTD_A:CYS.162-.;4NTD_A:PRO.163-.;4NTD_A:TYR.164-.;4NTD_A:CYS.165-.;4NTD_A:HIS.166-.;4NTD_A:GLY.167-.;4NTD_A:GLY.183-.;4NTD_A:ARG.186-.;4NTD_A:HIS.187-.;4NTD_A:LEU.190-.;4NTD_A:LEU.191-.;4NTD_A:TRP.194-.;4NTD_A:PHE.254-.;4NTD_A:VAL.255-.;4NTD_A:VAL.256-.;4NTD_A:PRO.257-.;4NTD_A:MET.259-.;4NTD_A:GLY.296-.;4NTD_A:ASN.297-.;4NTD_A:ASP.300-.;4NTD_A:PRO.301-.;4NTD_A:ALA.303-.;4NTD_A:LEU.304-.;4NTD_A:VAL.305-.;4NTD_A:SER.308-.;4NTD_C:FAD..-.;4NTD_E:CL..-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 39.28;27.52;37.43;38.41;44.58;32.71;34.2;35.4;39.91;32.87;32.56;31.67;38.09;15.35;22.85;24.78;20.69;24.32;21.66;19.57 39.28000259399414;27.520000457763672;37.43000030517578;38.40999984741211;44.58000183105469;32.709999084472656;34.20000076293945;35.400001525878906;39.90999984741211;32.869998931884766;32.560001373291016;31.670000076293945;38.09000015258789;15.350000381469727;22.849998474121094;24.780000686645508;20.690000534057617;24.31999969482422;21.65999984741211;19.56999969482422 23.449999809265137;23.849998474121094;32.560001373291016;31.18000030517578;33.255001068115234;22.8799991607666;21.979999542236328;20.690000534057617;20.059999465942383;20.45499897003174;20.020000457763672;19.59000015258789;20.44999885559082;19.670000076293945;18.635001182556152;18.09500026702881;17.755000114440918;17.309999465942383;17.280000686645508;17.170000076293945 True 20.0 20.0 0.0 0.1897292137145996 1.0205624103546145 1.6 0.16 0.15 4.41 0.32 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 5.66 3036.0 1.457687087882166 28.150678702173472 22.100000381469727 1.6 1.6 2.2 4NTD True 0.01 False False 4NTD_GSH_B 4ntd 2013-12-02 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.3 1.6 4ntd__1__1.A_2.A__2.B_2.C 4ntd 1 holo 74 39 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 2.B;2.C A;A 2;3 4ntd__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 13.0083;39.283049999999996;-13.2213 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 20 10 2.A_161_type:hydrogen_bonds__donortype:Nam__acceptortype:Nar__protisdon:False__sidechain:True;2.A_161_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.A_301_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_297_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_190_type:hydrophobic_contacts;2.A_186_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_65_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_65_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;2.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_321_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 1.A;2.A A;A 1;1 340;340 CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87;CATH__3.50.50.60,Pfam__PF07992,UniProt__E2PZ87 2.C;2.G;2.E;1.G A;A;A;A 3;7;5;7 2.A_65_42;2.A_301_278;2.A_190_167;2.A_161_138;2.A_186_163;2.A_297_274;1.A_321_298 1.A_317_294;1.A_321_298;2.A_65_42;2.A_141_118;2.A_161_138;2.A_162_139;2.A_163_140;2.A_164_141;2.A_165_142;2.A_166_143;2.A_186_163;2.A_187_164;2.A_190_167;2.A_259_236;2.A_297_274;2.A_300_277;2.A_301_278;2.A_302_279;2.A_303_280;2.A_304_281 14.0 1.14 12.0 3.1 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'CB2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '2242', '257', '3406', '89', '117', '116'] ['51.31', '53.31', '60.39', '106.77', '96.70', '71.41', '65.17', '58.64'] ['11.90', '8.53', '27.51', '34.37', '52.81', '34.71', '7.14', '6.15'] ['24.75', '35.09', '0.30', '26.13', '0.40', '7.31', '39.86', '46.72'] ['0.00', '0.00', '4.64', '0.00', '3.88', '4.49', '0.00', '0.00'] ['-121.59', '121.22', '-102.78', '-19.95', '13.43', '-42.06', '-130.27', '118.50'] ['CA2,C2', 'CA3,N3'] ['3516', '4520'] ['1.52', '1.46'] ['0.03', '0.02'] ['0.00', '0.00'] ['-2.05', '-2.86'] ['1.47', '1.40'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['34', '85', '366', '1637', '34', '54'] ['111.28', '109.76', '116.54', '122.99', '114.19', '110.43'] ['1.43', '2.06', '2.02', '2.15', '1.12', '1.93'] ['0.10', '10.12', '1.81', '0.11', '4.52', '1.55'] ['2.05', '-7.28', '-4.28', '2.02', '6.24', '3.26'] ['114.20', '94.74', '107.91', '127.33', '121.21', '116.72'] ['CG1', 'CB2', 'HG13', 'HA2', 'OE1', 'OE1', 'HB23', 'SG2', 'SG2', 'SG2'] ['3.04', '2.57', '2.38', '2.02', '1.82', '2.57', '1.82', '2.99', '2.60', '2.95'] ['0.40', '0.49', '0.61', '0.42', '0.77', '0.49', '0.77', '0.41', '0.41', '0.40'] ['21', '11', '4', '14', '0', '11', '0', '16', '17', '20'] yes 0.0 8.0 Some GSH -1784743 531 2NTO__C__GSH 0.899 0.123 25.05 1.0 20.0 1.0 A 204.0 C 3.0 . True 0.088;0.118;0.079;0.09;0.094;0.059;0.104;0.087;0.171;0.141;0.381;0.15;0.14;0.086;0.123;0.065;0.107;0.106;0.089;0.108;0.107;0.083;0.122;0.077;0.119;0.104;0.159;0.123;0.134;0.155;0.187;0.117;0.12;0.111;0.094;0.127;0.189;0.124;0.11;0.116;0.073 -0.628;-0.601;-0.612;-0.485;-0.261;-1.079;-0.494;-0.74;0.586;0.252;3.001;0.63;-0.3;-0.67;0.056;-1.016;-0.597;-0.157;-0.504;-0.317;-0.196;-0.615;-0.125;-0.786;-0.358;-0.397;0.797;0.128;0.121;0.534;1.179;0.265;-0.036;-0.219;-0.411;0.084;1.419;0.133;-0.276;0.041;nan 0.964;0.919;0.966;0.943;0.939;0.974;0.965;0.958;0.872;0.95;0.871;0.97;0.937;0.954;0.935;0.97;0.923;0.965;0.952;0.966;0.968;0.954;0.929;0.972;0.97;0.973;0.958;0.962;0.979;0.956;0.966;0.986;0.921;0.92;0.95;0.87;0.865;0.962;0.976;0.906;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 14.44;14.69;15.49;15.81;14.89;15.83;16.05;16.59;16.1;16.89;15.98;18.21;15.65;16.26;15.92;15.42;16.26;18.85;21.32;24.32;25.32;16.59;16.73;16.87;16.95;17.05;17.28;17.33;16.89;17.59;17.6;17.77;16.32;15.3;18.61;24.34;15.2;14.28;13.29;13.54;14.79;13.33;11.93;10.97;10.32;9.15;10.78;12.59;14.45;11.82;19.19;19.92;20.41;20.55;19.58;19.91;20.06;21.3;21.95;22.44;22.32;22.25;23.31;25.17;24.91;23.18;23.75;24.21;24.47;23.7;23.81;23.88;25.12;24.9;25.46;25.08;25.45;25.97;28.28;30.88;32.51;33.13;24.25;23.64;22.86;22.6;23.63;22.49;21.8;21.3;20.66;22.05;22.91;22.74;22.58;22.58;16.8;16.34;15.82;14.59;16.5;15.03;13.74;13.44;14.1;13.8;13.76;12.79;15.41;15.68;15.3;15.3;15.9;16.78;19.38;17.56;19.41;17.39;18.98;10.8;10.06;9.85;9.74;9.48;9.22;6.8;8.17;10.35;11.09;11.59;12.2;10.53;11.46;15.82;16.39;13.62;9.81;10.86;11.68;11.94;11.64;11.9;10.74;10.55;10.49;10.8;10.59;10.05;9.98;9.53;9.79;10.17;11.63;10.39;9.76;9.28;9.22;8.43;9.58;9.58;9.21;9.05;9.51;10.0;9.85;9.9;10.13;10.36;9.35;9.78;10.38;12.11;11.04;13.72;8.46;7.71;6.9;6.71;6.93;6.58;7.87;6.3;6.05;5.79;5.45;5.47;6.82;6.67;5.2;3.76;6.54;6.75;6.63;6.88;7.03;8.38;12.44;10.68;5.97;6.38;6.52;6.05;6.69;6.33;6.71;6.87;7.56;6.52;6.54;6.54;7.0;7.34;6.97;7.19;6.74;7.65;6.95;6.9;7.11;6.54;6.97;7.51;8.13;7.95;6.79;6.51;6.77;6.3;6.76;6.84;8.25;6.26;7.61;7.44;7.8;6.11;7.95;8.43;8.0;8.53;8.13;7.29;8.95;12.0;10.62;11.63;11.06;9.94;11.76;16.69;21.2;20.71;20.19;21.85;10.64;11.47;12.33;12.81;11.82;19.47;20.81;21.25;20.73;21.07;23.74;28.28;29.69;30.33;30.52;29.96;31.17;33.07;31.9;33.65;32.54;33.62;9.36;10.19;10.74;10.6;10.05;11.07;11.03;10.72;13.16;12.31;13.82;14.65;13.42;13.69;14.34;13.81;13.58;13.6;13.52;19.67;20.8;21.11;21.46;20.85;22.59;23.49;23.62;24.58;24.62;23.89;24.45;25.71;25.13;21.37;17.28;18.17;20.36;20.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;5;6;7;7;9;8;9;9;10;6;10;13;12;9;12;5;6;8;8;6;9;8;10;9;6;6;9;9;9;7;7;11;6;7;12;13;8;15;5 12;9;4;5;6;6;8;7;8;8;9;5;9;12;11;8;11;4;5;7;7;5;8;7;9;8;5;5;8;8;8;6;6;10;5;6;11;12;7;14;5 12;9;4;5;6;6;8;7;8;8;9;5;9;12;11;8;11;4;5;7;7;5;8;7;9;8;5;5;8;8;8;6;6;10;5;6;11;12;7;14;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2NTO_A:TYR.5-.;2NTO_A:LYS.6-.;2NTO_A:GLY.8-.;2NTO_A:ALA.9-.;2NTO_A:CYS.10-.;2NTO_A:SER.11-.;2NTO_A:LEU.12-.;2NTO_A:VAL.30-.;2NTO_A:ASP.31-.;2NTO_A:LEU.32-.;2NTO_A:LYS.33-.;2NTO_A:ALA.34-.;2NTO_A:LYS.35-.;2NTO_A:TYR.43-.;2NTO_A:PHE.44-.;2NTO_A:ASN.47-.;2NTO_A:ARG.49-.;2NTO_A:GLY.50-.;2NTO_A:ALA.51-.;2NTO_A:VAL.52-.;2NTO_A:PRO.53-.;2NTO_A:ALA.54-.;2NTO_A:ILE.63-.;2NTO_A:THR.64-.;2NTO_A:GLN.65-.;2NTO_A:ASN.66-.;2NTO_A:ALA.67-.;2NTO_A:ALA.68-.;2NTO_A:ILE.69-.;2NTO_A:LEU.70-.;2NTO_A:LEU.98-.;2NTO_A:CYS.101-.;2NTO_A:SER.102-.;2NTO_A:HIS.105-.;2NTO_A:ALA.106-.;2NTO_A:SER.109-.;2NTO_A:PHE.112-.;2NTO_A:TYR.157-.;2NTO_A:VAL.160-.;2NTO_A:TRP.164-.;2NTO_B:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 19.92;21.76;19.35;19.23;17.91;20.92;22.26;21.02;18.46;22.18;24.34;24.23;23.49;25.14;29.07;27.56;31.26;34.96;39.53;38.45 19.920000076293945;21.760000228881836;19.349998474121094;19.23000144958496;17.90999984741211;20.920000076293945;22.260000228881836;21.020000457763672;18.459999084472656;22.18000030517578;24.34000015258789;24.23000144958496;23.489999771118164;25.14000129699707;29.06999969482422;27.559999465942383;31.260000228881836;34.96000289916992;39.529998779296875;38.45000076293945 12.15500020980835;11.760000228881836;10.635000228881836;10.635000228881836;10.170000076293945;12.199999809265137;12.375;16.31999969482422;17.90999984741211;17.329999923706055;18.92000102996826;18.53499984741211;17.59000015258789;17.600000381469727;17.90999984741211;21.200000762939453;21.434999465942383;22.740001678466797;23.489999771118164;22.740001678466797 False 20.0 20.0 0.0 0.1903331279754638 0.2774140834808349 2.1 0.2318 0.1874 17.2 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.98 1695.0 2.185127861614 17.505127782985983 16.020000457763672 2.095 2.095 8.41 2NTO True 0.0443999999999999 False True 2NTO_GSH_C 2nto 2006-11-08 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.095 2nto__1__1.A_2.A__1.C 2nto 1 artifact 23 10 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.C A 3 2nto__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 38.7731;7.53625;56.184950000000015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 23 10 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.D;2.D A;A 4;4 2.A_103_102;1.A_66_65;1.A_35_34;1.A_67_66;1.A_65_64;1.A_52_51 1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_33_32;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_105_104;1.A_157_156;1.A_164_163;2.A_99_98;2.A_100_99;2.A_103_102;2.A_131_130 17.0 3.1 18.0 1.78 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['61.27', '61.48', '62.98', '65.47', '58.44', '60.82'] ['18.70', '18.16', '29.76', '29.87', '50.12', '25.34'] ['8.49', '0.81', '0.10', '0.29', '10.83', '3.45'] ['1.82', '0.30', '2.28', '1.14', '0.00', '0.54'] ['-71.78', '111.32', '157.57', '-19.34', '-37.20', '-143.46'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['7199', '10000', '10000', '9832', '9831'] ['1.30', '1.23', '1.23', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.85', '8.25', '8.40', '2.76', '3.15'] ['1.39', '1.40', '1.40', '1.31', '1.41'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '639', '639', '7200', '303', '9832'] ['110.30', '122.14', '113.38', '124.09', '112.74', '123.30'] ['2.38', '3.53', '3.41', '2.27', '3.47', '2.49'] ['1.05', '0.01', '1.82', '0.02', '0.32', '0.00'] ['2.79', '-2.28', '4.56', '-3.16', '2.64', '-2.19'] ['116.95', '114.10', '128.91', '116.92', '121.93', '117.83'] ['HSG', 'SG2'] ['1.54', '3.11'] ['0.55', '0.42'] ['40', '49'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1784745 533 2NTO__C__GSH 0.899 0.123 25.05 1.0 20.0 1.0 A 204.0 C 3.0 . True 0.088;0.118;0.079;0.09;0.094;0.059;0.104;0.087;0.171;0.141;0.381;0.15;0.14;0.086;0.123;0.065;0.107;0.106;0.089;0.108;0.107;0.083;0.122;0.077;0.119;0.104;0.159;0.123;0.134;0.155;0.187;0.117;0.12;0.111;0.094;0.127;0.189;0.124;0.11;0.116;0.073 -0.628;-0.601;-0.612;-0.485;-0.261;-1.079;-0.494;-0.74;0.586;0.252;3.001;0.63;-0.3;-0.67;0.056;-1.016;-0.597;-0.157;-0.504;-0.317;-0.196;-0.615;-0.125;-0.786;-0.358;-0.397;0.797;0.128;0.121;0.534;1.179;0.265;-0.036;-0.219;-0.411;0.084;1.419;0.133;-0.276;0.041;nan 0.964;0.919;0.966;0.943;0.939;0.974;0.965;0.958;0.872;0.95;0.871;0.97;0.937;0.954;0.935;0.97;0.923;0.965;0.952;0.966;0.968;0.954;0.929;0.972;0.97;0.973;0.958;0.962;0.979;0.956;0.966;0.986;0.921;0.92;0.95;0.87;0.865;0.962;0.976;0.906;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 14.44;14.69;15.49;15.81;14.89;15.83;16.05;16.59;16.1;16.89;15.98;18.21;15.65;16.26;15.92;15.42;16.26;18.85;21.32;24.32;25.32;16.59;16.73;16.87;16.95;17.05;17.28;17.33;16.89;17.59;17.6;17.77;16.32;15.3;18.61;24.34;15.2;14.28;13.29;13.54;14.79;13.33;11.93;10.97;10.32;9.15;10.78;12.59;14.45;11.82;19.19;19.92;20.41;20.55;19.58;19.91;20.06;21.3;21.95;22.44;22.32;22.25;23.31;25.17;24.91;23.18;23.75;24.21;24.47;23.7;23.81;23.88;25.12;24.9;25.46;25.08;25.45;25.97;28.28;30.88;32.51;33.13;24.25;23.64;22.86;22.6;23.63;22.49;21.8;21.3;20.66;22.05;22.91;22.74;22.58;22.58;16.8;16.34;15.82;14.59;16.5;15.03;13.74;13.44;14.1;13.8;13.76;12.79;15.41;15.68;15.3;15.3;15.9;16.78;19.38;17.56;19.41;17.39;18.98;10.8;10.06;9.85;9.74;9.48;9.22;6.8;8.17;10.35;11.09;11.59;12.2;10.53;11.46;15.82;16.39;13.62;9.81;10.86;11.68;11.94;11.64;11.9;10.74;10.55;10.49;10.8;10.59;10.05;9.98;9.53;9.79;10.17;11.63;10.39;9.76;9.28;9.22;8.43;9.58;9.58;9.21;9.05;9.51;10.0;9.85;9.9;10.13;10.36;9.35;9.78;10.38;12.11;11.04;13.72;8.46;7.71;6.9;6.71;6.93;6.58;7.87;6.3;6.05;5.79;5.45;5.47;6.82;6.67;5.2;3.76;6.54;6.75;6.63;6.88;7.03;8.38;12.44;10.68;5.97;6.38;6.52;6.05;6.69;6.33;6.71;6.87;7.56;6.52;6.54;6.54;7.0;7.34;6.97;7.19;6.74;7.65;6.95;6.9;7.11;6.54;6.97;7.51;8.13;7.95;6.79;6.51;6.77;6.3;6.76;6.84;8.25;6.26;7.61;7.44;7.8;6.11;7.95;8.43;8.0;8.53;8.13;7.29;8.95;12.0;10.62;11.63;11.06;9.94;11.76;16.69;21.2;20.71;20.19;21.85;10.64;11.47;12.33;12.81;11.82;19.47;20.81;21.25;20.73;21.07;23.74;28.28;29.69;30.33;30.52;29.96;31.17;33.07;31.9;33.65;32.54;33.62;9.36;10.19;10.74;10.6;10.05;11.07;11.03;10.72;13.16;12.31;13.82;14.65;13.42;13.69;14.34;13.81;13.58;13.6;13.52;19.67;20.8;21.11;21.46;20.85;22.59;23.49;23.62;24.58;24.62;23.89;24.45;25.71;25.13;21.37;17.28;18.17;20.36;20.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;5;6;7;7;9;8;9;9;10;6;10;13;12;9;12;5;6;8;8;6;9;8;10;9;6;6;9;9;9;7;7;11;6;7;12;13;8;15;5 12;9;4;5;6;6;8;7;8;8;9;5;9;12;11;8;11;4;5;7;7;5;8;7;9;8;5;5;8;8;8;6;6;10;5;6;11;12;7;14;5 12;9;4;5;6;6;8;7;8;8;9;5;9;12;11;8;11;4;5;7;7;5;8;7;9;8;5;5;8;8;8;6;6;10;5;6;11;12;7;14;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2NTO_A:TYR.5-.;2NTO_A:LYS.6-.;2NTO_A:GLY.8-.;2NTO_A:ALA.9-.;2NTO_A:CYS.10-.;2NTO_A:SER.11-.;2NTO_A:LEU.12-.;2NTO_A:VAL.30-.;2NTO_A:ASP.31-.;2NTO_A:LEU.32-.;2NTO_A:LYS.33-.;2NTO_A:ALA.34-.;2NTO_A:LYS.35-.;2NTO_A:TYR.43-.;2NTO_A:PHE.44-.;2NTO_A:ASN.47-.;2NTO_A:ARG.49-.;2NTO_A:GLY.50-.;2NTO_A:ALA.51-.;2NTO_A:VAL.52-.;2NTO_A:PRO.53-.;2NTO_A:ALA.54-.;2NTO_A:ILE.63-.;2NTO_A:THR.64-.;2NTO_A:GLN.65-.;2NTO_A:ASN.66-.;2NTO_A:ALA.67-.;2NTO_A:ALA.68-.;2NTO_A:ILE.69-.;2NTO_A:LEU.70-.;2NTO_A:LEU.98-.;2NTO_A:CYS.101-.;2NTO_A:SER.102-.;2NTO_A:HIS.105-.;2NTO_A:ALA.106-.;2NTO_A:SER.109-.;2NTO_A:PHE.112-.;2NTO_A:TYR.157-.;2NTO_A:VAL.160-.;2NTO_A:TRP.164-.;2NTO_B:SO4..-. 5.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 19.92;21.76;19.35;19.23;17.91;20.92;22.26;21.02;18.46;22.18;24.34;24.23;23.49;25.14;29.07;27.56;31.26;34.96;39.53;38.45 19.920000076293945;21.760000228881836;19.349998474121094;19.23000144958496;17.90999984741211;20.920000076293945;22.260000228881836;21.020000457763672;18.459999084472656;22.18000030517578;24.34000015258789;24.23000144958496;23.489999771118164;25.14000129699707;29.06999969482422;27.559999465942383;31.260000228881836;34.96000289916992;39.529998779296875;38.45000076293945 12.15500020980835;11.760000228881836;10.635000228881836;10.635000228881836;10.170000076293945;12.199999809265137;12.375;16.31999969482422;17.90999984741211;17.329999923706055;18.92000102996826;18.53499984741211;17.59000015258789;17.600000381469727;17.90999984741211;21.200000762939453;21.434999465942383;22.740001678466797;23.489999771118164;22.740001678466797 False 20.0 20.0 0.0 0.1903331279754638 0.2774140834808349 2.1 0.2318 0.1874 17.2 1.51 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 3.98 1695.0 2.185127861614 17.505127782985983 16.020000457763672 2.095 2.095 8.41 2NTO True 0.0443999999999999 False True 2NTO_GSH_C 2nto 2006-11-08 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.095 2nto__1__1.A_2.A__2.C 2nto 1 artifact 23 13 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 2.C A 3 2nto__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 19.991899999999998;7.53625;49.976549999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 23 13 1.A_103_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_157_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_157_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_157_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.A;2.A A;A 1;1 201;201 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__P81065 1.D;2.D A;A 4;4 2.A_66_65;2.A_52_51;2.A_65_64;2.A_35_34;2.A_67_66;2.A_157_156;1.A_103_102 1.A_99_98;1.A_100_99;1.A_103_102;1.A_131_130;2.A_9_8;2.A_10_9;2.A_11_10;2.A_32_31;2.A_33_32;2.A_35_34;2.A_49_48;2.A_50_49;2.A_51_50;2.A_52_51;2.A_53_52;2.A_64_63;2.A_65_64;2.A_66_65;2.A_67_66;2.A_102_101;2.A_105_104;2.A_157_156;2.A_164_163 17.0 3.1 18.0 1.78 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['61.27', '61.48', '62.98', '65.47', '58.44', '60.82'] ['18.70', '18.16', '29.76', '29.87', '50.12', '25.34'] ['8.49', '0.81', '0.10', '0.29', '10.83', '3.45'] ['1.82', '0.30', '2.28', '1.14', '0.00', '0.54'] ['-71.78', '111.32', '157.57', '-19.34', '-37.20', '-143.46'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['7199', '10000', '10000', '9832', '9831'] ['1.30', '1.23', '1.23', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.85', '8.25', '8.40', '2.76', '3.15'] ['1.39', '1.40', '1.40', '1.31', '1.41'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['93', '639', '639', '7200', '303', '9832'] ['110.30', '122.14', '113.38', '124.09', '112.74', '123.30'] ['2.38', '3.53', '3.41', '2.27', '3.47', '2.49'] ['1.05', '0.01', '1.82', '0.02', '0.32', '0.00'] ['2.79', '-2.28', '4.56', '-3.16', '2.64', '-2.19'] ['116.95', '114.10', '128.91', '116.92', '121.93', '117.83'] ['HSG', 'SG2'] ['1.54', '3.11'] ['0.55', '0.42'] ['40', '49'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1789651 41 6ZJC__E__GSH 0.97 0.095 30.02 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.097;0.118;0.093;0.073;0.112;0.099;0.104;0.119;0.12;0.16;0.112;0.104;0.181;0.118;0.117;0.1;0.097;0.125;0.112;0.114;0.113;0.125;0.095;0.104;0.11;0.14;0.167;0.152;0.157;0.286;0.497;0.095;0.113;0.101;0.132;0.123;0.116;0.141;0.11;0.106;0.116;0.335 -0.703;-0.345;-1.0;-0.903;-0.727;-0.675;-0.771;-0.491;-0.308;-0.227;-0.624;-0.609;0.344;-0.566;-0.429;-0.521;-0.712;-0.385;-0.523;-0.624;-0.713;-0.098;-0.938;-0.772;-0.795;-0.109;0.532;0.125;0.391;1.455;6.806;-0.971;-0.755;-0.451;0.027;-0.34;-0.36;-0.31;-0.756;-0.527;nan;nan 0.979;0.959;0.972;0.976;0.972;0.982;0.976;0.94;0.936;0.859;0.927;0.946;0.898;0.965;0.949;0.961;0.976;0.971;0.961;0.975;0.974;0.973;0.964;0.962;0.964;0.958;0.923;0.899;0.943;0.884;0.754;0.972;0.949;0.961;0.952;0.952;0.971;0.945;0.953;0.955;0.995;0.884 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.7;24.74;23.89;24.67;24.01;23.84;23.32;24.4;26.8;23.93;22.3;23.0;25.08;28.7;30.51;27.93;31.78;35.92;37.84;38.95;39.28;38.88;40.77;25.27;23.4;24.71;22.72;24.67;26.78;27.04;27.04;31.54;28.5;31.4;24.86;24.82;25.02;24.05;24.74;21.78;21.37;21.93;22.06;21.15;21.69;24.33;23.31;22.86;25.92;21.76;21.85;21.32;19.4;21.78;22.16;23.58;25.07;18.81;21.09;19.55;20.09;23.28;25.66;21.6;26.67;31.75;33.18;32.76;29.92;28.73;28.82;30.65;28.03;39.86;39.38;45.01;46.04;37.61;33.61;27.78;30.68;30.18;35.02;29.34;35.76;46.51;48.27;50.76;42.78;45.86;46.85;51.68;52.82;31.98;29.49;29.9;26.9;27.41;31.05;29.12;28.38;20.74;21.18;24.38;23.2;22.98;23.74;24.55;22.58;24.4;23.09;22.06;29.91;29.99;31.5;31.73;36.25;41.21;54.44;44.74;70.81;31.09;27.95;23.58;23.62;30.7;29.48;31.17;26.4;23.81;26.52;26.1;27.18;26.92;22.86;26.31;23.97;26.19;26.35;24.53;23.39;25.66;29.26;29.87;23.13;22.84;19.49;19.08;24.39;25.91;30.52;27.67;30.28;27.2;25.86;22.82;29.43;34.17;34.4;35.63;22.66;23.52;24.59;23.83;24.29;27.43;23.72;22.46;21.29;19.23;18.27;22.8;24.05;22.89;28.75;24.9;18.92;20.86;21.73;21.49;22.16;21.89;23.06;26.41;28.21;30.54;26.44;28.69;24.79;22.14;21.95;29.92;19.82;23.03;24.63;23.14;23.72;24.82;22.2;24.85;22.04;21.85;21.05;19.37;19.12;20.91;21.64;20.6;23.46;26.71;26.1;22.88;25.65;26.61;30.71;31.45;30.88;28.24;28.91;30.0;31.39;30.71;31.51;33.58;32.44;49.7;51.92;50.87;50.53;52.27;59.31;59.9;46.6;50.38;52.23;42.71;40.6;42.73;41.62;49.66;49.1;55.22;54.84;42.66;36.63;34.84;34.94;36.21;32.06;32.31;65.0;71.72;71.63;74.72;68.9;65.97;78.01;80.48;81.11;76.11;76.91;91.46;98.0;83.33;78.95;79.08;79.33;90.42;90.7;94.76;98.0;18.01;18.94;20.03;18.82;20.45;19.79;20.77;22.76;23.69;23.61;24.99;20.49;22.2;22.36;23.66;19.77;21.25;24.54;25.65;24.94;23.29;23.86;22.95;23.5;20.18;21.22;21.67;20.59;22.99;21.26;24.57;25.56;24.65;26.45;28.91;30.67;32.32;31.26;32.97;31.09;33.88;35.53;35.03;41.87;47.68;34.54;33.47;29.04;25.49;37.65;43.45;49.73;53.43;58.83;65.23;52.99;38.65;32.25;30.42;28.21;35.31;35.75;34.82;37.64;34.22;32.04;32.69;27.06;26.77;26.41;25.75;27.71;26.16;25.16;24.6;23.54;26.8;23.55;27.05;21.59;23.26;31.25;29.53;30.72;30.09;27.55;75.44;69.37;74.5;67.45;70.5;72.77;79.1;70.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;9;8;10;12;6;9;9;10;9;7;9;12;10;12;12;10;5;6;9;9;12;12;13;8;8 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12;11;9;4;5;8;8;11;11;12;7;8 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12;11;9;4;5;8;8;11;11;12;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJC_A:TYR.9-.;6ZJC_A:PHE.10-.;6ZJC_A:ARG.13-.;6ZJC_A:GLY.14-.;6ZJC_A:ARG.15-.;6ZJC_A:MET.16-.;6ZJC_A:ILE.19-.;6ZJC_A:ILE.35-.;6ZJC_A:PHE.41-.;6ZJC_A:LYS.45-.;6ZJC_A:LEU.50-.;6ZJC_A:PHE.52-.;6ZJC_A:GLN.53-.;6ZJC_A:GLN.54-.;6ZJC_A:VAL.55-.;6ZJC_A:PRO.56-.;6ZJC_A:MET.57-.;6ZJC_A:LEU.65-.;6ZJC_A:VAL.66-.;6ZJC_A:GLN.67-.;6ZJC_A:ARG.69-.;6ZJC_A:ALA.70-.;6ZJC_A:ILE.71-.;6ZJC_A:LEU.72-.;6ZJC_A:GLU.104-.;6ZJC_A:LEU.107-.;6ZJC_A:SER.216-.;6ZJC_A:ILE.219-.;6ZJC_A:PHE.220-.;6ZJC_A:LYS.221-.;6ZJC_A:PHE.222-.;6ZJC_B:ARG.69-.;6ZJC_B:GLU.97-.;6ZJC_B:GLY.98-.;6ZJC_B:ALA.100-.;6ZJC_B:ASP.101-.;6ZJC_B:MET.105-.;6ZJC_B:ARG.127-.;6ZJC_B:ARG.131-.;6ZJC_B:TYR.132-.;6ZJC_F:QLT..-.;6ZJC_G:MPD..-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 25.42;26.1;25.42;24.16;28.91;26.28;26.1;26.87;25.36;27.42;28.25;30.0;25.08;27.56;29.68;32.0;36.61;42.01;49.25;37.91 25.420000076293945;26.100000381469727;25.420000076293945;24.15999984741211;28.90999984741211;26.280000686645508;26.100000381469727;26.869998931884766;25.35999870300293;27.420000076293945;28.25;30.0;25.079999923706055;27.559999465942383;29.68000030517578;32.0;36.6099967956543;42.0099983215332;49.25;37.90999984741211 24.244999885559082;24.59000015258789;24.740001678466797;24.565000534057617;24.940000534057617;26.100000381469727;25.920000076293945;26.424999237060547;27.549999237060547;27.364999771118164;27.554999351501465;29.605000495910645;29.605000495910645;27.050000190734863;26.309999465942383;31.25;32.689998626708984;34.52000045776367;35.30999755859375;32.02000045776367 False 20.0 20.0 0.0 0.3272559642791748 2.776113748550415 2.2 0.21 0.17 3.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.31 1.25 7569.0 1.1212350665959452 34.56469009978154 29.21000099182129 2.2 2.2 ? 6ZJC True 0.0399999999999999 False True 6ZJC_GSH_E 6zjc 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zjc__1__1.A_1.B__1.E_1.F_1.G 6zjc 1 holo 47 18 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.E;1.F;1.G B;B;B 2;3;4 6zjc__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 5.0127500000000005;11.021749999999999;9.014700000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.F;1.Q;1.R B;B;A 3;5;5 1.A_67_64;1.A_55_52;1.A_68_65;1.A_54_51;1.A_15_12;1.A_69_66;1.B_127_124;1.B_101_98;1.B_131_128 1.A_9_6;1.A_15_12;1.A_41_38;1.A_45_42;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_220_217;1.A_221_218;1.B_97_94;1.B_101_98;1.B_127_124;1.B_131_128 14.0 0.68 12.0 1.07 15.0 Some GSH -1789654 44 6ZJC__H__GSH 0.964 0.096 26.07 1.0 20.0 1.0 A 301.0 H 2.0 . True 0.113;0.125;0.123;0.118;0.126;0.114;0.091;0.107;0.107;0.137;0.106;0.105;0.093;0.095;0.104;0.102;0.121;0.102;0.127;0.132;0.1;0.144;0.096;0.115;0.088;0.084;0.102;0.09;0.095;0.123;0.127;0.121;0.118;0.121;0.131;0.118;0.132;0.163;0.373;0.153;0.246 -0.713;-0.597;-0.095;-0.222;-0.296;-0.397;-1.029;-0.799;-0.508;0.078;-0.572;-0.828;-0.58;-0.971;-0.582;-0.808;-0.453;-0.647;-0.668;-0.256;-0.685;-0.191;-0.884;-0.466;-0.726;-0.952;-0.711;-0.971;-0.971;-0.133;-0.341;-0.459;-0.689;-0.459;-0.063;-0.509;-0.081;-0.187;4.466;nan;nan 0.974;0.957;0.963;0.979;0.942;0.975;0.966;0.976;0.961;0.969;0.967;0.967;0.973;0.987;0.984;0.971;0.961;0.951;0.919;0.953;0.974;0.924;0.961;0.955;0.978;0.979;0.973;0.976;0.972;0.968;0.969;0.97;0.944;0.974;0.921;0.898;0.919;0.921;0.777;0.991;0.841 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.92;20.86;21.73;21.49;22.16;21.89;23.06;26.41;28.21;30.54;26.44;20.03;20.29;19.24;22.54;21.06;24.18;25.73;29.25;28.9;21.67;22.97;22.45;22.69;21.24;20.14;20.18;19.18;21.04;21.01;22.17;21.47;22.6;24.39;28.18;33.14;24.16;27.2;31.33;30.12;32.12;33.44;34.12;42.94;55.0;26.03;26.45;27.39;24.0;30.28;33.51;36.61;41.23;44.07;47.62;42.94;26.94;26.07;24.62;23.73;27.5;27.07;30.58;30.74;28.51;32.59;31.52;23.45;22.94;20.89;25.41;24.06;22.77;20.71;21.8;23.54;21.08;20.26;20.92;21.56;24.33;22.69;23.5;24.03;23.89;25.65;28.23;27.12;24.8;25.35;28.76;25.22;30.05;28.75;28.51;33.16;36.98;37.39;38.93;41.76;38.67;39.71;24.93;28.02;25.06;24.83;25.91;25.74;28.61;26.67;31.04;30.94;29.32;21.54;23.85;21.82;21.41;20.73;20.11;18.85;18.7;20.07;20.0;21.49;22.06;22.48;21.94;25.45;19.05;18.76;18.36;19.24;17.96;18.71;21.0;19.02;19.75;19.79;20.82;20.57;20.52;18.89;19.45;18.52;28.66;30.9;33.55;32.75;30.18;28.52;32.44;26.54;33.66;37.55;39.83;36.91;33.56;29.78;29.68;28.28;29.56;34.34;29.04;29.07;37.73;45.64;48.19;35.79;40.09;40.8;46.0;52.06;24.83;23.55;23.18;22.21;20.51;21.46;21.81;19.48;18.44;19.91;21.87;21.87;19.37;20.52;20.02;19.13;19.43;18.23;18.47;22.29;24.32;24.8;25.42;26.76;32.64;41.57;39.02;40.25;24.31;22.15;21.08;20.83;26.35;24.02;26.21;21.69;21.78;20.09;20.81;19.48;22.27;20.06;22.41;19.09;20.64;22.03;21.3;19.45;20.75;22.51;23.15;21.09;22.16;19.56;19.56;25.23;23.96;26.04;28.89;20.08;20.39;20.89;21.39;18.89;21.64;20.27;18.25;19.7;18.94;18.65;19.22;22.98;23.63;27.07;28.09;18.01;18.94;20.03;18.82;20.45;19.79;20.77;22.76;23.69;23.61;24.99;23.96;21.67;21.86;23.78;23.63;21.72;22.0;20.45;23.36;21.51;21.59;21.76;20.11;19.7;18.01;19.36;17.56;18.07;18.59;18.89;19.61;23.31;26.55;30.13;30.38;28.27;27.0;31.53;36.19;28.65;35.27;34.09;35.58;34.23;35.14;35.13;35.71;34.28;50.41;50.68;49.78;37.29;50.92;55.13;54.8;45.36;49.0;42.68;44.52;40.38;41.26;39.17;44.4;46.27;53.35;49.87;37.84;31.35;30.36;31.51;31.07;33.65;33.62;48.93;55.0;55.24;56.88;53.32;54.51;56.62;61.78;67.22;66.77;68.66;83.12;87.86;67.52;69.13;64.62;75.65;69.38;73.83;67.32;87.86;23.29;23.35;29.02;27.18;29.49;30.32;29.41;74.55;76.33;82.84;73.25;71.97;70.18;73.0;71.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;12;12;13;13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;8;10;12;6;9;9;10;9;7;9;12;10;12;8;8 11;9;4;5;8;8;11;11;12;12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;7;9;11;5;8;8;9;8;6;8;11;9;12;7;8 11;9;4;5;8;8;11;11;12;12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;7;9;11;5;8;8;9;8;6;8;11;9;12;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJC_A:ARG.69-.;6ZJC_A:GLU.97-.;6ZJC_A:GLY.98-.;6ZJC_A:ALA.100-.;6ZJC_A:ASP.101-.;6ZJC_A:MET.105-.;6ZJC_A:ARG.127-.;6ZJC_A:ARG.131-.;6ZJC_A:TYR.132-.;6ZJC_B:TYR.9-.;6ZJC_B:PHE.10-.;6ZJC_B:ARG.13-.;6ZJC_B:GLY.14-.;6ZJC_B:ARG.15-.;6ZJC_B:MET.16-.;6ZJC_B:ILE.19-.;6ZJC_B:ILE.35-.;6ZJC_B:PHE.41-.;6ZJC_B:LYS.45-.;6ZJC_B:LEU.50-.;6ZJC_B:PHE.52-.;6ZJC_B:GLN.53-.;6ZJC_B:GLN.54-.;6ZJC_B:VAL.55-.;6ZJC_B:PRO.56-.;6ZJC_B:MET.57-.;6ZJC_B:VAL.66-.;6ZJC_B:GLN.67-.;6ZJC_B:ARG.69-.;6ZJC_B:ALA.70-.;6ZJC_B:ILE.71-.;6ZJC_B:LEU.72-.;6ZJC_B:GLU.104-.;6ZJC_B:LEU.107-.;6ZJC_B:SER.216-.;6ZJC_B:ILE.219-.;6ZJC_B:PHE.220-.;6ZJC_B:LYS.221-.;6ZJC_B:PHE.222-.;6ZJC_I:QLT..-.;6ZJC_J:MPD..-. 0.0 0.0 1.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 25.08;25.92;24.84;23.24;23.58;24.88;23.64;24.0;22.27;24.26;24.12;26.86;23.62;27.16;26.54;28.41;29.41;31.45;30.22;31.81 25.079999923706055;25.920000076293945;24.84000015258789;23.240001678466797;23.579999923706055;24.8799991607666;23.64000129699707;24.0;22.270000457763672;24.260000228881836;24.1200008392334;26.85999870300293;23.6200008392334;27.15999984741211;26.540000915527344;28.40999984741211;29.40999984741211;31.44999885559082;30.220001220703125;31.809999465942383 22.359999656677246;22.030000686645508;21.985000610351562;22.479999542236328;21.64000129699707;23.195000648498535;23.0649995803833;24.070000648498535;24.614999771118164;24.799999237060547;25.420000076293945;26.349998474121094;25.920000076293945;25.220001220703125;24.329999923706055;29.489999771118164;30.469999313354492;30.220001220703125;28.510000228881836;31.209999084472656 False 20.0 20.0 0.0 0.310382604598999 2.776113748550415 2.2 0.21 0.17 3.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.31 1.25 7569.0 1.1212350665959452 34.56469009978154 29.21000099182129 2.2 2.2 ? 6ZJC True 0.0399999999999999 False True 6ZJC_GSH_H 6zjc 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zjc__1__1.A_1.B__1.H_1.I_1.J 6zjc 1 holo 50 24 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.H;1.I;1.J A;A;A 2;3;4 6zjc__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 0.37385;-8.11745;18.48185 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_127_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_220_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.A;1.B B;A 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.Q;1.R;1.I B;A;A 5;5;3 1.A_101_98;1.A_127_124;1.A_131_128;1.B_69_66;1.B_68_65;1.B_54_51;1.B_55_52;1.B_67_64;1.B_220_217 1.A_97_94;1.A_101_98;1.A_127_124;1.A_131_128;1.B_9_6;1.B_15_12;1.B_41_38;1.B_45_42;1.B_52_49;1.B_53_50;1.B_54_51;1.B_55_52;1.B_56_53;1.B_66_63;1.B_67_64;1.B_68_65;1.B_69_66;1.B_219_216;1.B_220_217;1.B_221_218 14.0 0.76 12.0 1.2 15.0 ['N1,CA1,CB1,CG1'] ['42'] ['68.37'] ['31.64'] ['4.03'] ['2.38'] ['-154.15'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['1.66'] ['-2.84'] ['107.23'] Pass GSH -1789657 47 6ZJC__K__GSH 0.944 0.104 29.16 1.0 20.0 1.0 D 301.0 K 2.0 . True 0.103;0.128;0.104;0.106;0.098;0.096;0.113;0.128;0.11;0.146;0.117;0.136;0.171;0.098;0.101;0.102;0.106;0.11;0.126;0.106;0.1;0.106;0.098;0.112;0.165;0.122;0.169;0.121;0.114;0.226;0.49;0.099;0.098;0.096;0.137;0.102;0.089;0.132;0.116;0.101;0.121;0.25 -0.586;-0.157;-0.842;-0.37;-0.928;-0.73;-0.603;-0.323;-0.496;-0.414;-0.532;-0.006;0.199;-0.855;-0.729;-0.487;-0.545;-0.661;-0.259;-0.74;-0.899;-0.436;-0.882;-0.624;-0.067;-0.44;0.565;-0.453;-0.421;0.654;6.674;-0.914;-0.954;-0.532;0.116;-0.654;-0.86;-0.44;-0.67;-0.625;nan;nan 0.974;0.939;0.939;0.925;0.976;0.98;0.979;0.96;0.941;0.914;0.946;0.95;0.882;0.954;0.948;0.961;0.971;0.964;0.967;0.971;0.978;0.976;0.969;0.968;0.938;0.963;0.881;0.921;0.958;0.889;0.784;0.977;0.972;0.959;0.973;0.951;0.969;0.947;0.967;0.944;0.994;0.795 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.32;23.54;25.57;20.02;20.18;20.17;21.49;20.92;21.58;21.7;23.06;20.58;24.42;30.68;32.48;33.42;31.87;34.69;43.06;38.82;42.57;41.81;44.29;24.42;28.51;27.25;24.03;27.51;25.39;25.85;27.94;29.96;27.18;32.49;32.5;26.34;27.82;27.76;24.88;22.43;19.24;18.48;22.23;22.73;27.6;26.88;25.69;25.52;26.43;19.74;19.07;21.11;24.07;19.84;20.05;23.91;23.24;16.73;18.13;18.71;18.78;19.48;20.15;20.13;21.25;32.2;33.38;36.5;35.03;32.14;34.22;37.16;34.25;33.88;39.5;45.23;39.91;36.13;35.64;33.25;32.36;35.33;38.98;33.6;31.13;40.96;46.52;53.78;38.97;41.54;42.97;52.62;60.76;27.18;27.7;31.92;26.36;26.93;27.46;28.1;25.85;22.32;24.78;25.88;25.34;28.47;28.75;32.58;26.44;28.63;25.78;28.17;27.47;29.63;29.96;28.84;37.85;38.2;49.62;50.08;47.13;28.46;26.95;25.24;21.97;29.42;29.88;32.45;31.02;27.25;24.9;22.61;25.34;24.49;22.65;22.82;25.16;25.46;24.28;24.38;25.97;26.04;25.94;24.91;21.36;22.46;20.21;19.79;26.5;27.43;29.2;30.44;30.75;28.18;24.35;23.47;30.2;34.7;32.67;38.03;22.05;23.88;24.01;26.21;22.81;25.47;25.94;21.62;21.08;20.75;19.73;21.56;24.79;24.03;28.72;26.95;20.15;19.36;22.14;23.61;22.38;22.22;24.41;25.87;28.06;30.98;29.9;23.24;21.32;22.25;21.55;24.57;21.4;22.96;23.48;23.44;24.62;24.39;25.06;23.64;21.11;19.68;19.81;17.99;19.08;21.38;20.14;23.25;28.01;30.57;29.91;28.88;31.65;31.19;33.47;34.11;30.01;29.99;33.47;33.77;32.77;31.13;29.73;32.41;29.72;54.98;51.59;56.12;46.81;49.5;46.73;52.64;47.17;49.37;50.74;44.47;47.31;43.66;49.52;49.12;50.84;55.29;54.24;42.43;35.89;33.61;36.26;35.29;35.27;31.45;64.97;61.78;59.97;59.66;63.19;60.78;69.41;67.28;63.29;75.01;78.14;93.93;99.3;80.97;77.84;78.45;87.49;82.52;94.7;82.99;99.3;16.5;18.82;19.33;17.7;20.14;20.72;20.99;22.11;24.63;23.8;25.74;21.34;23.46;22.49;24.66;25.42;29.34;33.42;38.54;32.48;21.59;22.11;20.53;22.43;22.79;20.34;20.63;23.26;23.09;23.42;25.05;24.99;24.3;27.31;27.95;31.89;27.65;28.31;32.83;37.23;39.23;34.02;35.14;41.58;51.58;30.68;31.83;29.05;25.83;34.42;41.72;43.64;48.18;50.0;54.57;55.31;39.87;32.11;30.11;25.79;36.19;40.83;39.93;40.42;32.07;34.02;36.33;28.28;26.93;25.59;26.51;28.76;30.26;30.93;26.81;28.12;26.98;25.48;28.51;31.37;29.31;30.58;31.95;32.32;25.41;27.36;75.42;77.79;79.47;75.24;77.55;82.41;83.47;81.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;9;8;10;12;6;9;9;10;9;7;9;12;10;12;12;10;5;6;9;9;12;12;13;8;8 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12;11;9;4;5;8;8;11;11;12;7;8 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12;11;9;4;5;8;8;11;11;12;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJC_C:TYR.9-.;6ZJC_C:PHE.10-.;6ZJC_C:ARG.13-.;6ZJC_C:GLY.14-.;6ZJC_C:ARG.15-.;6ZJC_C:MET.16-.;6ZJC_C:ILE.19-.;6ZJC_C:ILE.35-.;6ZJC_C:PHE.41-.;6ZJC_C:LYS.45-.;6ZJC_C:LEU.50-.;6ZJC_C:PHE.52-.;6ZJC_C:GLN.53-.;6ZJC_C:GLN.54-.;6ZJC_C:VAL.55-.;6ZJC_C:PRO.56-.;6ZJC_C:MET.57-.;6ZJC_C:LEU.65-.;6ZJC_C:VAL.66-.;6ZJC_C:GLN.67-.;6ZJC_C:ARG.69-.;6ZJC_C:ALA.70-.;6ZJC_C:ILE.71-.;6ZJC_C:LEU.72-.;6ZJC_C:GLU.104-.;6ZJC_C:LEU.107-.;6ZJC_C:SER.216-.;6ZJC_C:ILE.219-.;6ZJC_C:PHE.220-.;6ZJC_C:LYS.221-.;6ZJC_C:PHE.222-.;6ZJC_D:ARG.69-.;6ZJC_D:GLU.97-.;6ZJC_D:GLY.98-.;6ZJC_D:ALA.100-.;6ZJC_D:ASP.101-.;6ZJC_D:MET.105-.;6ZJC_D:ARG.127-.;6ZJC_D:ARG.131-.;6ZJC_D:TYR.132-.;6ZJC_L:QLT..-.;6ZJC_M:MPD..-. 0.0 0.0 1.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 24.97;24.48;23.33;22.57;25.08;25.34;24.27;26.96;25.76;28.75;26.51;29.46;29.9;28.12;29.09;30.95;32.57;44.38;44.33;36.29 24.969999313354492;24.479999542236328;23.329999923706055;22.56999969482422;25.079999923706055;25.34000015258789;24.270000457763672;26.959999084472656;25.760000228881836;28.75;26.510000228881836;29.459999084472656;29.899999618530273;28.1200008392334;29.09000015258789;30.94999885559082;32.56999969482422;44.380001068115234;44.32999801635742;36.290000915527344 25.420000076293945;25.4399995803833;25.024999618530273;24.725000381469727;25.34000015258789;26.005000114440918;25.725000381469727;26.8799991607666;27.479999542236328;27.25;28.604999542236328;29.889999389648438;29.459999084472656;27.304999351501465;26.43000030517578;32.34000015258789;34.64500045776367;33.814998626708984;36.09000015258789;33.599998474121094 False 20.0 20.0 0.0 0.3007369041442871 2.776113748550415 2.2 0.21 0.17 3.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.31 1.25 7569.0 1.1212350665959452 34.56469009978154 29.21000099182129 2.2 2.2 ? 6ZJC True 0.0399999999999999 False True 6ZJC_GSH_K 6zjc 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zjc__2__1.C_1.D__1.K_1.L_1.M 6zjc 2 holo 52 19 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.K;1.L;1.M D;D;D 2;3;4 6zjc__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -31.79585;-33.60795;50.66925 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 21 11 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.D_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.S;1.T;1.L D;C;D 5;5;3 1.C_67_64;1.C_55_52;1.C_68_65;1.C_54_51;1.C_15_12;1.C_69_66;1.D_127_124;1.D_101_98;1.D_131_128 1.C_9_6;1.C_15_12;1.C_41_38;1.C_45_42;1.C_52_49;1.C_53_50;1.C_54_51;1.C_55_52;1.C_56_53;1.C_66_63;1.C_67_64;1.C_68_65;1.C_69_66;1.C_219_216;1.C_220_217;1.C_221_218;1.C_222_219;1.D_97_94;1.D_101_98;1.D_127_124;1.D_131_128 14.0 0.69 12.0 1.2 15.0 ['CG1,CD1,N2'] ['471'] ['115.83'] ['1.73'] ['0.19'] ['-2.16'] ['112.08'] Some GSH -1789660 50 6ZJC__N__GSH 0.961 0.097 30.36 1.0 20.0 1.0 C 301.0 N 2.0 . True 0.1;0.111;0.119;0.124;0.106;0.099;0.121;0.114;0.103;0.105;0.104;0.103;0.098;0.068;0.103;0.11;0.11;0.117;0.13;0.146;0.127;0.1;0.189;0.105;0.102;0.099;0.115;0.109;0.114;0.099;0.116;0.104;0.133;0.121;0.153;0.129;0.11;0.219;0.778;0.141;0.217 -0.899;-0.453;-0.676;-0.079;-0.436;-0.699;-0.268;-0.698;-0.856;-0.547;-0.566;-0.628;-0.928;-0.984;-0.856;-0.471;-0.659;-0.528;-0.119;-0.414;-0.348;-0.685;0.46;-0.754;-0.711;-0.538;-0.379;-0.579;-0.624;-0.914;-0.258;-0.771;-0.491;-0.459;0.301;-0.304;-0.496;0.561;12.108;nan;nan 0.978;0.984;0.963;0.973;0.978;0.963;0.965;0.964;0.976;0.959;0.965;0.959;0.981;0.978;0.977;0.982;0.969;0.957;0.921;0.923;0.918;0.954;0.884;0.973;0.96;0.967;0.975;0.96;0.958;0.977;0.98;0.977;0.933;0.981;0.857;0.927;0.939;0.917;0.584;0.989;0.844 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.15;19.36;22.14;23.61;22.38;22.22;24.41;25.87;28.06;30.98;29.9;18.01;19.1;20.35;18.21;20.56;24.69;28.71;33.02;21.42;20.97;20.75;21.86;22.95;26.25;28.48;35.9;27.67;19.66;21.23;21.44;19.27;18.83;18.09;20.08;20.38;18.07;21.29;24.09;24.38;22.8;27.33;30.48;30.64;30.77;28.18;31.54;30.51;36.86;34.86;34.25;40.22;47.58;27.66;27.72;27.63;24.42;30.86;33.36;34.19;43.44;45.95;57.62;43.46;33.39;29.39;28.08;27.19;36.25;37.07;38.07;36.11;35.4;36.99;37.56;24.37;25.24;25.7;24.64;25.53;23.65;21.4;21.56;21.95;22.16;21.1;21.94;22.9;26.02;27.23;26.23;25.41;24.63;25.12;25.96;26.67;25.88;23.91;24.41;25.81;27.46;28.84;27.51;31.92;32.56;34.54;41.79;40.26;39.83;40.04;24.37;27.44;26.62;23.29;28.66;28.22;29.1;28.5;33.1;27.9;36.17;24.66;24.84;24.63;20.61;24.04;20.01;18.12;18.44;21.43;22.31;23.37;24.24;24.48;26.81;27.31;18.28;18.55;17.87;19.57;18.59;20.08;21.02;19.18;17.5;19.58;18.8;17.28;20.31;20.61;20.83;21.23;33.21;35.45;35.34;36.31;31.96;29.19;35.18;27.33;36.95;40.13;46.05;43.84;36.55;32.85;31.43;33.89;33.31;38.44;31.19;34.98;44.85;47.95;45.27;45.74;47.45;50.1;51.93;57.89;31.07;30.04;27.99;29.19;26.29;27.59;26.71;25.74;22.0;21.8;22.67;23.87;21.9;21.59;21.83;21.72;21.09;20.84;20.01;28.47;28.98;29.92;33.01;35.64;38.54;53.87;49.7;83.82;26.64;24.45;24.31;24.15;27.04;27.07;27.86;23.87;20.14;23.53;24.14;23.19;26.83;19.72;21.88;22.48;23.21;23.12;22.39;20.31;22.99;24.61;23.88;18.81;20.99;18.71;20.29;23.85;24.72;28.02;29.18;19.41;21.56;22.6;20.17;20.27;23.03;22.09;21.39;20.9;18.7;17.71;20.32;22.75;24.67;25.37;23.89;16.5;18.82;19.33;17.7;20.14;20.72;20.99;22.11;24.63;23.8;25.74;20.41;19.33;20.55;22.12;21.66;19.49;21.12;21.52;19.95;22.29;22.16;21.98;23.66;25.45;28.04;29.18;29.92;31.84;33.98;34.95;39.65;34.46;33.09;31.59;32.86;32.52;33.74;33.88;35.36;31.87;52.21;50.04;53.44;59.03;48.77;54.22;55.12;52.49;53.48;54.56;48.94;45.04;47.51;42.93;50.22;52.35;59.04;65.34;42.45;35.48;34.26;33.12;35.68;30.2;33.76;62.64;67.67;74.1;75.92;66.63;71.98;78.51;86.39;96.0;83.6;93.08;99.32;86.46;94.37;95.19;100.76;102.92;114.12;114.14;117.75;86.46;19.38;23.62;30.17;28.72;30.2;33.68;39.63;64.36;70.48;75.79;73.14;76.14;76.81;73.68;81.4 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;5;6;9;9;12;12;13;13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;8;10;12;6;9;10;9;7;9;12;10;12;8;8 11;8;9;4;5;8;8;11;11;12;12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;7;9;11;5;8;9;8;6;8;11;9;12;7;8 11;8;9;4;5;8;8;11;11;12;12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;7;9;11;5;8;9;8;6;8;11;9;12;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJC_C:ARG.69-.;6ZJC_C:MET.94-.;6ZJC_C:GLU.97-.;6ZJC_C:GLY.98-.;6ZJC_C:ALA.100-.;6ZJC_C:ASP.101-.;6ZJC_C:MET.105-.;6ZJC_C:ARG.127-.;6ZJC_C:ARG.131-.;6ZJC_C:TYR.132-.;6ZJC_D:TYR.9-.;6ZJC_D:PHE.10-.;6ZJC_D:ARG.13-.;6ZJC_D:GLY.14-.;6ZJC_D:ARG.15-.;6ZJC_D:MET.16-.;6ZJC_D:ILE.19-.;6ZJC_D:ILE.35-.;6ZJC_D:PHE.41-.;6ZJC_D:LYS.45-.;6ZJC_D:LEU.50-.;6ZJC_D:PHE.52-.;6ZJC_D:GLN.53-.;6ZJC_D:GLN.54-.;6ZJC_D:VAL.55-.;6ZJC_D:PRO.56-.;6ZJC_D:MET.57-.;6ZJC_D:VAL.66-.;6ZJC_D:GLN.67-.;6ZJC_D:ARG.69-.;6ZJC_D:ALA.70-.;6ZJC_D:ILE.71-.;6ZJC_D:GLU.104-.;6ZJC_D:LEU.107-.;6ZJC_D:SER.216-.;6ZJC_D:ILE.219-.;6ZJC_D:PHE.220-.;6ZJC_D:LYS.221-.;6ZJC_D:PHE.222-.;6ZJC_O:QLT..-.;6ZJC_P:MPD..-. 0.0 0.0 1.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 26.95;25.6;23.52;25.97;26.08;27.05;27.24;28.79;25.05;28.5;27.98;29.71;29.5;29.58;29.97;30.64;32.17;42.73;37.49;52.71 26.94999885559082;25.600000381469727;23.520000457763672;25.969999313354492;26.079999923706055;27.049999237060547;27.240001678466797;28.790000915527344;25.049999237060547;28.5;27.979999542236328;29.71000099182129;29.5;29.579999923706055;29.969999313354492;30.64000129699707;32.16999816894531;42.72999954223633;37.4900016784668;52.709999084472656 23.369998931884766;23.52500057220459;23.869998931884766;23.874999046325684;23.200000762939453;24.44999885559082;24.429999351501465;25.600000381469727;27.045000076293945;26.739999771118164;27.040000915527344;28.790000915527344;28.469999313354492;26.829999923706055;25.964999198913574;32.849998474121094;34.26000213623047;34.189998626708984;34.119998931884766;35.63999938964844 False 20.0 20.0 0.0 0.2648260593414306 2.776113748550415 2.2 0.21 0.17 3.17 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.31 1.25 7569.0 1.1212350665959452 34.56469009978154 29.21000099182129 2.2 2.2 ? 6ZJC True 0.0399999999999999 False True 6ZJC_GSH_N 6zjc 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zjc__2__1.C_1.D__1.N_1.O_1.P 6zjc 2 holo 48 26 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.N;1.O;1.P C;C;C 2;3;4 6zjc__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -33.81255000000001;-13.918599999999998;60.25179999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 20 16 1.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.D_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.C;1.D D;C 1;1 222;222 Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87;Pfam__PF02798,Pfam__PF00043,UniProt__M9ZT87 1.S;1.O;1.T D;C;C 5;3;5 1.D_15_12;1.D_69_66;1.D_68_65;1.D_54_51;1.D_55_52;1.D_67_64;1.C_101_98;1.C_127_124;1.C_131_128;1.C_97_94 1.C_97_94;1.C_101_98;1.C_127_124;1.C_131_128;1.D_9_6;1.D_15_12;1.D_41_38;1.D_45_42;1.D_52_49;1.D_53_50;1.D_54_51;1.D_55_52;1.D_56_53;1.D_66_63;1.D_67_64;1.D_68_65;1.D_69_66;1.D_219_216;1.D_220_217;1.D_221_218 14.0 0.76 12.0 1.08 15.0 ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['1.44'] ['-2.69'] ['107.45'] Pass GSH -1802167 161 4PQI__B__GSH__A 0.958 0.103 39.8 1.0 40.0 1.0 A 301.0 B 2.0 . A True 0.103;0.13;0.13;0.087;0.079;0.105;0.093;0.087;0.095;0.113;0.099;0.104;0.106;0.143;0.114;0.13;0.115;0.105;0.121;0.119;0.105;0.114;0.133;0.097;0.114;0.077;0.094;0.104;0.11;0.091;0.097;0.144;0.099;0.089;0.11;0.116 0.002;0.479;0.947;-0.362;-0.334;-0.006;-0.281;-0.305;-0.52;-0.288;-0.204;-0.183;-0.139;0.225;-0.272;0.622;0.278;-0.006;0.104;-0.394;-0.071;0.163;0.428;-0.166;0.213;-0.908;-0.271;-0.183;-0.142;-0.474;-0.166;0.4;-0.26;-0.374;-0.334;0.253 0.976;0.952;0.829;0.972;0.977;0.964;0.968;0.978;0.974;0.953;0.953;0.974;0.971;0.901;0.978;0.968;0.967;0.976;0.97;0.97;0.976;0.987;0.96;0.977;0.953;0.977;0.961;0.974;0.947;0.957;0.972;0.902;0.975;0.96;0.975;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.93;36.97;35.58;33.75;34.68;32.92;30.56;30.7;32.73;35.04;34.19;37.37;39.77;35.43;38.29;36.31;39.72;41.68;41.33;38.74;42.86;42.04;42.19;41.88;64.86;41.06;43.77;42.67;38.44;43.83;40.22;46.81;46.33;34.41;32.56;35.37;40.8;40.68;47.11;42.18;36.0;33.85;38.38;38.64;44.16;36.07;38.1;36.65;34.71;38.73;35.96;38.31;35.56;40.51;36.93;41.2;32.84;35.53;35.86;31.7;34.67;35.03;35.78;35.76;34.81;33.18;35.55;39.98;43.56;36.51;33.96;31.53;33.99;34.65;30.91;28.85;34.22;36.54;36.57;37.9;35.52;30.55;33.59;32.39;34.29;34.99;33.46;34.4;43.84;41.3;39.38;36.74;43.24;40.14;38.87;38.55;41.68;42.8;43.38;44.34;40.4;44.17;39.24;43.04;48.94;53.05;50.68;51.46;62.11;72.56;80.47;83.7;81.22;38.56;39.16;38.86;37.76;38.59;43.03;42.89;42.03;42.06;36.59;40.24;36.19;38.48;34.99;30.49;34.37;34.29;35.37;32.67;37.66;39.14;39.03;39.36;29.36;34.69;32.16;33.77;35.22;35.04;30.51;30.38;32.05;33.86;34.2;37.16;37.96;38.02;37.43;39.43;37.86;41.46;41.63;32.66;35.95;36.33;35.31;35.9;38.22;37.27;39.43;36.4;38.07;37.23;39.96;36.28;39.6;45.4;52.21;53.27;32.9;29.62;33.71;34.9;33.52;34.3;32.9;30.99;31.24;33.39;36.3;31.18;29.98;33.95;34.05;36.62;35.29;32.62;34.45;32.26;39.06;36.71;35.86;36.16;37.47;38.06;41.22;37.64;38.97;38.5;35.18;37.4;37.91;37.53;32.01;35.43;41.23;47.14;48.79;45.75;36.64;37.29;35.63;34.24;31.76;33.59;38.53;39.59;39.07;35.31;35.45;33.7;37.32;30.84;39.2;37.29;35.82;34.42;39.41;47.5;50.8;48.21;29.18;31.88;31.36;34.82;33.5;34.81;37.74;33.66;38.12;38.73;41.79;42.9;38.25;39.25;42.59;44.7;48.24;46.37;43.55;51.83;61.07;64.66;65.64;38.91;40.49;43.38;45.96;39.8;42.5;46.9;43.78;34.04;37.36;40.3;40.27;36.65;36.29;34.24;37.8;37.96;37.5;37.46;42.77;44.92;44.71;45.17;41.08;40.71;43.07;45.51;47.28;44.6;45.78;57.98;58.09;56.38;57.49;57.82;58.98;64.21;55.65;62.99;57.02;59.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;8;7;8;12;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;8;5;10;7;9;9;9;8;9;9;12;12;12 12;7;6;7;6;7;11;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;7;4;9;6;8;8;8;7;8;8;11;11;11 12;7;6;7;6;7;11;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;7;4;9;6;8;8;8;7;8;8;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQI_A:TYR.36-.;4PQI_A:THR.37-.;4PQI_A:CYS.38-.;4PQI_A:THR.40-.;4PQI_A:CYS.41-.;4PQI_A:PRO.42-.;4PQI_A:PHE.43-.;4PQI_A:ALA.44-.;4PQI_A:GLN.45-.;4PQI_A:ARG.46-.;4PQI_A:VAL.47-.;4PQI_A:LEU.65-.;4PQI_A:LEU.67-.;4PQI_A:GLN.68-.;4PQI_A:ARG.70-.;4PQI_A:TYR.74-.;4PQI_A:TYR.79-.;4PQI_A:PRO.81-.;4PQI_A:ASN.82-.;4PQI_A:LYS.83-.;4PQI_A:VAL.84-.;4PQI_A:PRO.85-.;4PQI_A:SER.86-.;4PQI_A:THR.94-.;4PQI_A:GLY.95-.;4PQI_A:GLU.96-.;4PQI_A:SER.97-.;4PQI_A:LEU.98-.;4PQI_A:ASP.99-.;4PQI_A:LEU.100-.;4PQI_A:THR.131-.;4PQI_A:ASP.132-.;4PQI_A:ASN.135-.;4PQI_A:PHE.185-.;4PQI_A:ARG.188-.;4PQI_A:PHE.234-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 37.28;37.37;37.42;38.02;36.88;36.75;36.77;37.95;38.17;38.75;38.97;38.51;35.55;39.6;48.22;40.31;43.36;45.77;46.87;45.14 37.28000259399414;37.369998931884766;37.42000198364258;38.02000045776367;36.880001068115234;36.75;36.77000045776367;37.95000076293945;38.16999816894531;38.75;38.970001220703125;38.5099983215332;35.54999923706055;39.599998474121094;48.220001220703125;40.30999755859375;43.36000061035156;45.77000045776367;46.869998931884766;45.13999938964844 37.4950008392334;37.44000244140625;37.28500175476074;36.90500068664551;37.290000915527344;37.44000244140625;37.369998931884766;37.42000198364258;38.20499801635742;37.44000244140625;38.1349983215332;38.16999816894531;38.16999816894531;38.73500061035156;38.44000244140625;38.970001220703125;39.599998474121094;39.19000053405762;39.43000030517578;39.10500144958496 False 20.0 20.0 0.0 0.1750221252441406 0.512911319732666 1.95 0.2226 0.1808 0.76 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.91 2.1 2106.0 0.7408236826553257 47.81940870651832 44.66499900817871 1.95 1.95 2.2 4PQI True 0.0418 False True 4PQI_GSH_B 4pqi 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.95 4pqi__1__1.A__1.B 4pqi 1 artifact 18 16 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.B A 2 4pqi__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -19.732400000000002;-12.948699999999997;14.559800000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 16 1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_43_type:hydrophobic_contacts;1.A_43_type:hydrophobic_contacts;1.A_98_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_46_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.F A 4 1.A_43_40;1.A_46_43;1.A_98_95;1.A_84_81;1.A_96_93;1.A_83_80;1.A_70_67;1.A_97_94 1.A_38_35;1.A_40_37;1.A_41_38;1.A_42_39;1.A_43_40;1.A_44_41;1.A_46_43;1.A_67_64;1.A_70_67;1.A_81_78;1.A_82_79;1.A_83_80;1.A_84_81;1.A_85_82;1.A_95_92;1.A_96_93;1.A_97_94;1.A_98_95 14.0 3.0 18.0 1.13 23.0 ['N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['117', '1178', '1624'] ['21.24', '25.20', '24.82'] ['18.49', '7.79', '6.65'] ['0.28', '1.75', '0.63'] ['4.27', '0.85', '0.86'] ['-46.22', '148.75', '-30.43'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.64', '8.86'] ['1.40', '1.41'] ['O12,C1,O11', 'O32,C3,CA3'] ['7200', '303'] ['124.09', '112.74'] ['2.27', '3.47'] ['0.00', '0.03'] ['-2.53', '2.06'] ['118.35', '119.88'] Pass GSH -1802168 162 4PQI__B__GSH__B 0.958 0.103 39.8 1.0 40.0 1.0 A 301.0 B 2.0 . B False 0.103;0.13;0.13;0.087;0.079;0.105;0.093;0.087;0.095;0.113;0.099;0.104;0.106;0.143;0.114;0.13;0.115;0.105;0.121;0.119;0.105;0.114;0.133;0.097;0.114;0.077;0.094;0.104;0.11;0.091;0.097;0.144;0.099;0.089;0.11;0.116 0.002;0.479;0.947;-0.362;-0.334;-0.006;-0.281;-0.305;-0.52;-0.288;-0.204;-0.183;-0.139;0.225;-0.272;0.622;0.278;-0.006;0.104;-0.394;-0.071;0.163;0.428;-0.166;0.213;-0.908;-0.271;-0.183;-0.142;-0.474;-0.166;0.4;-0.26;-0.374;-0.334;0.253 0.976;0.952;0.829;0.972;0.977;0.964;0.968;0.978;0.974;0.953;0.953;0.974;0.971;0.901;0.978;0.968;0.967;0.976;0.97;0.97;0.976;0.987;0.96;0.977;0.953;0.977;0.961;0.974;0.947;0.957;0.972;0.902;0.975;0.96;0.975;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.93;36.97;35.58;33.75;34.68;32.92;30.56;30.7;32.73;35.04;34.19;37.37;39.77;35.43;38.29;36.31;39.72;41.68;41.33;38.74;42.86;42.04;42.19;41.88;64.86;41.06;43.77;42.67;38.44;43.83;40.22;46.81;46.33;34.41;32.56;35.37;40.8;40.68;47.11;42.18;36.0;33.85;38.38;38.64;44.16;36.07;38.1;36.65;34.71;38.73;35.96;38.31;35.56;40.51;36.93;41.2;32.84;35.53;35.86;31.7;34.67;35.03;35.78;35.76;34.81;33.18;35.55;39.98;43.56;36.51;33.96;31.53;33.99;34.65;30.91;28.85;34.22;36.54;36.57;37.9;35.52;30.55;33.59;32.39;34.29;34.99;33.46;34.4;43.84;41.3;39.38;36.74;43.24;40.14;38.87;38.55;41.68;42.8;43.38;44.34;40.4;44.17;39.24;43.04;48.94;53.05;50.68;51.46;62.11;72.56;80.47;83.7;81.22;38.56;39.16;38.86;37.76;38.59;43.03;42.89;42.03;42.06;36.59;40.24;36.19;38.48;34.99;30.49;34.37;34.29;35.37;32.67;37.66;39.14;39.03;39.36;29.36;34.69;32.16;33.77;35.22;35.04;30.51;30.38;32.05;33.86;34.2;37.16;37.96;38.02;37.43;39.43;37.86;41.46;41.63;32.66;35.95;36.33;35.31;35.9;38.22;37.27;39.43;36.4;38.07;37.23;39.96;36.28;39.6;45.4;52.21;53.27;32.9;29.62;33.71;34.9;33.52;34.3;32.9;30.99;31.24;33.39;36.3;31.18;29.98;33.95;34.05;36.62;35.29;32.62;34.45;32.26;39.06;36.71;35.86;36.16;37.47;38.06;41.22;37.64;38.97;38.5;35.18;37.4;37.91;37.53;32.01;35.43;41.23;47.14;48.79;45.75;36.64;37.29;35.63;34.24;31.76;33.59;38.53;39.59;39.07;35.31;35.45;33.7;37.32;30.84;39.2;37.29;35.82;34.42;39.41;47.5;50.8;48.21;29.18;31.88;31.36;34.82;33.5;34.81;37.74;33.66;38.12;38.73;41.79;42.9;38.25;39.25;42.59;44.7;48.24;46.37;43.55;51.83;61.07;64.66;65.64;38.91;40.49;43.38;45.96;39.8;42.5;46.9;43.78;34.04;37.36;40.3;40.27;36.65;36.29;34.24;37.8;37.96;37.5;37.46;42.77;44.92;44.71;45.17;41.08;40.71;43.07;45.51;47.28;44.6;45.78;57.98;58.09;56.38;57.49;57.82;58.98;64.21;55.65;62.99;57.02;59.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;7;8;7;8;12;6;10;12;8;9;9;10;12;13;13;8;9;10;8;8;7;8;5;10;7;9;9;9;8;9;9;12;12;12 12;7;6;7;6;7;11;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;7;4;9;6;8;8;8;7;8;8;11;11;11 12;7;6;7;6;7;11;5;9;11;7;8;8;9;11;12;12;7;8;9;7;7;6;7;4;9;6;8;8;8;7;8;8;11;11;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PQI_A:TYR.36-.;4PQI_A:THR.37-.;4PQI_A:CYS.38-.;4PQI_A:THR.40-.;4PQI_A:CYS.41-.;4PQI_A:PRO.42-.;4PQI_A:PHE.43-.;4PQI_A:ALA.44-.;4PQI_A:GLN.45-.;4PQI_A:ARG.46-.;4PQI_A:VAL.47-.;4PQI_A:LEU.65-.;4PQI_A:LEU.67-.;4PQI_A:GLN.68-.;4PQI_A:ARG.70-.;4PQI_A:TYR.74-.;4PQI_A:TYR.79-.;4PQI_A:PRO.81-.;4PQI_A:ASN.82-.;4PQI_A:LYS.83-.;4PQI_A:VAL.84-.;4PQI_A:PRO.85-.;4PQI_A:SER.86-.;4PQI_A:THR.94-.;4PQI_A:GLY.95-.;4PQI_A:GLU.96-.;4PQI_A:SER.97-.;4PQI_A:LEU.98-.;4PQI_A:ASP.99-.;4PQI_A:LEU.100-.;4PQI_A:THR.131-.;4PQI_A:ASP.132-.;4PQI_A:ASN.135-.;4PQI_A:PHE.185-.;4PQI_A:ARG.188-.;4PQI_A:PHE.234-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 37.19;37.55;37.41;37.92;36.87;36.86;36.34;37.66;38.32;38.91;38.68;38.42;34.94;39.97;45.19;40.98;43.77;45.95;46.9;45.13 37.28000259399414;37.369998931884766;37.42000198364258;38.02000045776367;36.880001068115234;36.75;36.77000045776367;37.95000076293945;38.16999816894531;38.75;38.970001220703125;38.5099983215332;35.54999923706055;39.599998474121094;48.220001220703125;40.30999755859375;43.36000061035156;45.77000045776367;46.869998931884766;45.13999938964844 37.4950008392334;37.44000244140625;37.28500175476074;36.90500068664551;37.290000915527344;37.44000244140625;37.369998931884766;37.42000198364258;38.20499801635742;37.44000244140625;38.1349983215332;38.16999816894531;38.16999816894531;38.73500061035156;38.44000244140625;38.970001220703125;39.599998474121094;39.19000053405762;39.43000030517578;39.10500144958496 False 20.0 20.0 0.0 0.1587674617767334 0.512911319732666 1.95 0.2226 0.1808 0.76 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.91 2.1 2106.0 0.7408236826553257 47.81940870651832 44.66499900817871 1.95 1.95 2.2 4PQI True 0.0418 False True 4PQI_GSH_B 4pqi 2014-03-03 monomeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.95 4pqi__1__1.A__1.B 4pqi 1 artifact 18 16 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.B A 2 4pqi__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -19.732400000000002;-12.948699999999997;14.559800000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 18 16 1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_84_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_43_type:hydrophobic_contacts;1.A_43_type:hydrophobic_contacts;1.A_98_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_83_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_46_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_70_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 241 CATH__3.40.30.10,CATH__1.20.1050.10 1.F A 4 1.A_43_40;1.A_46_43;1.A_98_95;1.A_84_81;1.A_96_93;1.A_83_80;1.A_70_67;1.A_97_94 1.A_38_35;1.A_40_37;1.A_41_38;1.A_42_39;1.A_43_40;1.A_44_41;1.A_46_43;1.A_67_64;1.A_70_67;1.A_81_78;1.A_82_79;1.A_83_80;1.A_84_81;1.A_85_82;1.A_95_92;1.A_96_93;1.A_97_94;1.A_98_95 15.0 2.96 18.0 1.31 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['74.23'] ['33.68'] ['11.93'] ['0.00'] ['153.28'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.51', '8.76'] ['1.40', '1.40'] ['O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'O32,C3,CA3'] ['7200', '372', '471', '303'] ['124.09', '113.04', '115.83', '112.74'] ['2.27', '2.23', '1.73', '3.47'] ['0.01', '0.02', '0.11', '0.02'] ['-2.70', '-2.09', '2.34', '2.00'] ['117.97', '108.36', '119.89', '119.70'] ['HB23'] ['2.55'] ['0.47'] ['1'] Pass GSH -1805495 361 1PKW__C__GSH 0.979 0.072 12.05 1.0 20.0 1.0 A 654.0 C 2.0 . True 0.082;0.143;0.1;0.078;0.085;0.095;0.099;0.099;0.081;0.1;0.084;0.083;0.097;0.096;0.085;0.099;0.094;0.108;0.072;0.08;0.071;0.084;0.117;0.121;0.13;0.218;0.179;0.21;0.312;0.357;0.077;0.094;0.059;0.085;0.087;0.091;0.078;0.101;0.097;0.081;0.106 -0.755;0.469;-0.7;-0.629;-0.922;-0.505;-0.596;-0.595;-0.981;-0.575;-0.75;-0.892;-0.684;-0.558;-0.581;-0.431;-0.696;-0.317;-1.055;-0.73;-1.129;-0.597;-0.227;-0.478;0.03;1.894;1.043;1.853;2.431;4.89;-1.04;-0.845;-0.949;-0.578;-0.693;-0.756;-0.817;-0.834;-0.744;-0.776;nan 0.97;0.94;0.962;0.974;0.968;0.988;0.946;0.962;0.974;0.979;0.972;0.977;0.958;0.981;0.984;0.985;0.964;0.967;0.985;0.97;0.976;0.959;0.959;0.952;0.921;0.642;0.81;0.704;0.613;0.654;0.976;0.956;0.99;0.974;0.96;0.972;0.971;0.964;0.964;0.982;0.951 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.16;10.65;11.35;12.11;9.84;8.91;9.6;9.69;8.4;9.81;11.42;9.85;12.56;14.43;14.51;12.87;15.72;18.43;22.66;24.32;21.66;22.69;25.09;10.33;11.26;11.24;11.25;10.92;11.26;14.82;15.18;14.56;15.85;14.47;11.01;10.77;9.78;10.39;9.17;9.3;8.42;9.17;8.84;11.43;10.51;14.06;18.92;19.44;22.33;7.76;7.09;7.23;6.59;7.18;6.95;10.32;9.82;17.77;18.92;19.42;17.92;18.8;19.44;21.2;19.74;17.57;17.03;16.77;14.87;16.95;16.26;15.51;16.31;11.27;11.53;11.8;11.53;11.69;11.43;12.99;13.01;15.59;15.94;15.79;8.75;8.42;8.65;8.28;8.02;7.8;7.23;7.44;9.06;9.68;9.17;8.51;9.73;10.14;8.56;10.17;8.84;8.55;8.34;8.97;9.03;9.03;9.2;10.01;10.62;15.32;12.82;15.51;7.69;8.7;8.95;9.04;7.65;8.94;12.11;13.88;9.73;9.33;8.97;9.42;9.54;9.14;10.07;10.06;8.9;7.83;8.18;6.6;7.99;10.66;9.73;9.15;9.46;10.26;11.56;9.35;11.38;10.98;13.2;12.48;12.68;10.92;10.99;12.62;17.24;15.75;17.52;10.05;9.32;8.69;8.16;9.01;8.84;10.03;7.92;7.48;7.31;6.44;7.2;8.41;9.73;10.06;9.56;8.04;9.56;9.25;9.42;10.82;12.84;11.74;9.38;10.24;10.1;10.71;10.22;11.6;14.18;13.02;18.46;18.3;20.53;10.01;10.18;10.48;10.63;9.71;9.83;10.55;9.76;9.54;9.93;10.36;12.12;9.68;17.5;18.24;19.11;19.39;19.2;22.09;23.54;23.84;26.22;24.94;26.58;27.78;27.64;26.65;27.07;27.48;26.29;49.08;49.73;50.37;50.26;49.49;50.98;50.59;50.93;50.79;50.23;49.02;49.56;47.42;51.6;52.18;53.46;53.78;51.81;50.3;48.64;49.25;47.63;48.23;47.41;55.05;56.07;56.57;56.69;56.36;57.43;58.27;59.09;59.9;61.2;58.63;57.13;57.49;57.61;57.88;57.53;57.95;58.13;58.58;57.69;58.72;57.7;57.75;9.81;10.69;9.85;10.59;10.42;11.67;12.49;11.08;17.21;17.59;17.01;8.84;8.74;9.33;9.19;9.12;10.17;14.3;15.52;13.3;9.21;9.18;8.98;8.9;10.2;9.91;9.97;9.69;10.01;9.92;9.56;9.5;8.95;9.43;11.35;12.54;14.67;9.53;10.02;10.35;9.93;10.2;10.22;13.42;11.42;15.35;16.61;15.81;15.6;15.64;18.03;21.28;22.13;12.46;12.32;11.46;10.46;12.03;14.43;19.27;22.78;25.24;11.56;10.91;10.38;9.3;11.82;11.83;9.99;9.76;12.46;13.57;12.71;9.79;9.28;10.03;9.99;9.69;9.01;8.92;9.36;7.78;10.06;8.2;9.69;25.87;27.57;22.33;22.3;18.71;19.0;22.39;22.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;6;9;12;12;12;12;10;5;6;9;9;9;10;12;13;8 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;9;4;5;8;8;8;9;11;12;8 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;9;4;5;8;8;8;9;11;12;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1PKW_A:TYR.9-.;1PKW_A:PHE.10-.;1PKW_A:ARG.13-.;1PKW_A:GLY.14-.;1PKW_A:ARG.15-.;1PKW_A:MET.16-.;1PKW_A:ILE.35-.;1PKW_A:LEU.41-.;1PKW_A:ARG.45-.;1PKW_A:LEU.50-.;1PKW_A:PHE.52-.;1PKW_A:GLN.53-.;1PKW_A:GLN.54-.;1PKW_A:VAL.55-.;1PKW_A:PRO.56-.;1PKW_A:MET.57-.;1PKW_A:LEU.65-.;1PKW_A:VAL.66-.;1PKW_A:GLN.67-.;1PKW_A:THR.68-.;1PKW_A:ARG.69-.;1PKW_A:ALA.70-.;1PKW_A:ILE.71-.;1PKW_A:GLU.104-.;1PKW_A:LEU.107-.;1PKW_A:ALA.216-.;1PKW_A:ILE.219-.;1PKW_A:PHE.220-.;1PKW_A:ARG.221-.;1PKW_A:PHE.222-.;1PKW_B:ARG.69-.;1PKW_B:GLU.97-.;1PKW_B:GLY.98-.;1PKW_B:ALA.100-.;1PKW_B:ASP.101-.;1PKW_B:LEU.102-.;1PKW_B:MET.105-.;1PKW_B:LYS.127-.;1PKW_B:ARG.131-.;1PKW_B:TYR.132-.;1PKW_D:HED..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 7.02;9.73;11.13;12.94;12.98;9.36;8.16;8.83;10.97;8.01;10.53;13.76;12.61;11.5;14.46;14.42;16.2;17.16;15.33;15.83 7.019999980926514;9.729999542236328;11.130000114440918;12.9399995803833;12.979999542236328;9.360000610351562;8.160000801086426;8.829999923706055;10.969999313354492;8.010000228881836;10.529999732971191;13.760000228881836;12.610000610351562;11.5;14.460000038146973;14.420000076293945;16.200000762939453;17.15999984741211;15.329999923706055;15.829999923706055 10.100000381469727;9.729999542236328;9.84499979019165;10.135000228881836;9.729999542236328;10.0600004196167;9.789999961853027;10.0600004196167;11.385000228881836;10.069999694824219;11.429999351501465;11.805000305175781;11.049999713897705;11.424999713897705;11.130000114440918;13.569999694824219;14.460000038146973;13.664999961853027;12.710000038146973;13.820000171661377 False 20.0 20.0 0.0 0.1916286945343017 0.7457606792449951 2.0 0.21 0.15 1.34 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.2 3.18 4138.0 1.139881467185266 18.34381238238847 14.655000686645508 2.0 2.0 ? 1PKW True 0.06 False False 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1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_66_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_52_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.A_98_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_98_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_99_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.E;1.F A;B 3;3 1.A_39_38;1.A_43_42;1.A_67_66;1.A_52_51;1.A_53_52;1.A_65_64;1.A_98_97;1.A_66_65;1.B_99_98 1.A_8_7;1.A_9_8;1.A_14_13;1.A_39_38;1.A_43_42;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_98_97;1.A_109_108;1.A_114_113;1.B_95_94;1.B_96_95;1.B_99_98 14.0 2.83 18.0 2.59 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2'] ['55', '677', '42', '117'] ['97.51', '101.35', '66.23', '109.91'] ['41.15', '34.68', '28.45', '18.57'] ['0.85', '0.01', '8.10', '4.54'] ['1.82', '1.77', '2.38', '2.56'] ['136.00', '-50.00', '-150.08', '177.30'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['7201', '10000', '10000', '9832'] ['1.22', '1.23', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.01', '0.00', '0.00'] ['3.99', '6.40', '7.03', '5.55'] ['1.34', '1.36', '1.37', '1.40'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '93', '2669', '471', '34', '3515', '366', '34', '303', '9832'] ['110.17', '110.30', '122.02', '115.83', '111.28', '120.45', '116.54', '114.19', '112.74', '123.30'] ['2.62', '2.38', '1.83', '1.73', '1.43', '2.10', '2.02', '1.12', '3.47', '2.49'] ['7.30', '4.45', '0.03', '0.07', '5.40', '0.00', '1.49', '1.79', '0.12', '0.01'] ['4.98', '4.22', '-2.58', '2.96', '-5.46', '-2.45', '3.08', '-4.35', '2.98', '-2.05'] ['123.22', '120.35', '117.30', '120.96', '103.50', '115.29', '122.75', '109.30', '123.11', '118.18'] ['HN11', 'HB23'] ['1.42', '2.05'] ['0.68', '0.56'] ['7', '14'] Fail GSH -1805507 8 1ZL9__D__GSH 0.942 0.092 23.57 1.0 20.0 1.0 B 502.0 D 2.0 . True 0.077;0.073;0.104;0.096;0.077;0.062;0.067;0.15;0.072;0.074;0.077;0.116;0.179;0.168;0.13;0.076;0.107;0.102;0.078;0.089;0.069;0.093;0.143;0.095;0.097;0.145;0.128;0.147;0.095;0.137;0.204;0.299 -0.771;-0.906;-0.58;-0.459;-1.163;-1.073;-1.072;-0.163;-0.966;-0.957;-0.727;0.012;1.483;0.872;-0.437;-0.745;-0.275;-0.224;-0.966;-0.796;-0.862;-0.564;0.5;-0.714;-0.429;0.35;0.221;0.387;-0.916;-0.154;1.825;3.692 0.985;0.978;0.96;0.957;0.975;0.981;0.984;0.943;0.969;0.959;0.981;0.985;0.927;0.927;0.884;0.966;0.955;0.942;0.973;0.977;0.98;0.975;0.991;0.974;0.987;0.943;0.96;0.984;0.967;0.928;0.924;0.863 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.66;13.33;13.68;13.52;14.21;18.26;12.78;13.37;13.83;14.23;14.45;18.19;18.54;21.41;13.11;13.35;12.79;12.24;13.82;15.21;16.81;18.87;13.51;14.31;13.4;13.57;14.49;12.82;17.7;18.5;25.62;20.16;26.88;26.6;31.45;14.5;15.32;14.79;15.2;16.19;25.1;25.32;29.21;27.52;14.95;15.26;14.75;13.38;15.56;18.65;18.12;18.67;13.77;13.18;14.62;14.8;12.3;14.63;11.71;14.03;12.58;15.39;12.58;15.81;15.56;16.19;15.77;14.64;17.99;22.29;30.64;35.88;35.88;20.12;20.14;21.96;21.88;19.52;19.18;20.25;20.81;22.8;19.4;23.41;23.75;22.2;23.34;24.2;22.99;23.69;26.96;24.76;27.44;27.16;24.17;28.34;20.85;19.83;19.58;20.32;20.15;18.77;18.87;18.32;18.95;42.0;40.05;40.03;38.14;38.58;35.76;31.3;30.5;30.5;30.66;29.03;29.48;28.89;24.85;41.36;42.24;42.25;42.55;42.4;43.13;41.84;42.1;42.53;43.47;42.66;41.95;41.97;40.68;43.02;44.88;27.6;26.41;24.8;25.64;25.72;20.08;20.11;20.19;19.39;19.8;16.7;16.37;19.69;15.16;19.82;22.16;20.08;19.7;20.55;21.45;19.09;18.64;17.29;19.29;18.32;21.08;22.1;19.71;21.43;18.41;17.89;18.29;18.09;19.59;20.69;23.14;22.5;17.74;18.29;19.24;19.04;18.87;17.78;17.56;18.85;19.84;20.14;22.0;19.52;19.91;25.4;22.63;21.24;23.39;25.47;14.55;15.64;15.75;17.02;16.61;16.28;15.81;14.51;14.19;15.26;14.01;15.81;19.39;11.61;15.57;14.97;15.24;15.03;15.48;14.47;14.47;14.24;14.31;12.75;14.33;19.2;32.56;19.15;27.06;23.51;14.83;13.45;14.04;14.94;13.55;14.7;15.11;15.92;16.0;15.02;16.07;15.1;15.99;16.74;17.37;15.69;15.45;19.84;24.53;28.66;31.71;28.73;24.66;27.6;26.6;28.64;27.93;31.89;35.06;40.81;40.08;41.0;40.46;36.39;39.83;41.11;41.08;41.01;45.28;50.46;49.63;54.25;54.1;54.86;57.96;60.57;61.03;60.81;60.74;61.6;63.96;67.13;66.63;68.55;67.59;68.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;10;13;10;9;13;10;13;12;6;5;15;8;10;6;12;5;10;9;8;12;6;10;7;11;6;9;10;12;13;12 6;8;9;12;9;8;12;9;12;11;5;4;14;7;9;5;11;4;9;8;7;11;5;9;6;10;5;8;9;11;12;11 6;8;9;12;9;8;12;9;12;11;5;4;14;7;9;5;11;4;9;8;7;11;5;9;6;10;5;8;9;11;12;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1ZL9_A:SER.92-.;1ZL9_A:ASP.95-.;1ZL9_A:GLN.96-.;1ZL9_A:TYR.97-.;1ZL9_A:LYS.98-.;1ZL9_A:ASP.99-.;1ZL9_A:TYR.100-.;1ZL9_A:LYS.133-.;1ZL9_B:TYR.8-.;1ZL9_B:PHE.9-.;1ZL9_B:ALA.14-.;1ZL9_B:GLY.15-.;1ZL9_B:TRP.39-.;1ZL9_B:PRO.40-.;1ZL9_B:LYS.43-.;1ZL9_B:ALA.48-.;1ZL9_B:PHE.50-.;1ZL9_B:GLY.51-.;1ZL9_B:GLN.52-.;1ZL9_B:LEU.53-.;1ZL9_B:PRO.54-.;1ZL9_B:PHE.55-.;1ZL9_B:ALA.64-.;1ZL9_B:GLN.65-.;1ZL9_B:SER.66-.;1ZL9_B:HIS.67-.;1ZL9_B:ALA.68-.;1ZL9_B:ILE.69-.;1ZL9_B:LYS.98-.;1ZL9_B:ARG.105-.;1ZL9_B:TYR.109-.;1ZL9_B:PHE.114-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 19.63;19.27;17.68;14.1;17.88;19.54;19.92;21.83;19.9;20.33;24.72;22.16;20.36;30.36;44.45;26.96;26.46;28.41;26.89;30.64 19.630001068115234;19.270000457763672;17.68000030517578;14.100000381469727;17.8799991607666;19.540000915527344;19.920000076293945;21.829999923706055;19.899999618530273;20.329999923706055;24.720001220703125;22.15999984741211;20.35999870300293;30.35999870300293;44.45000076293945;26.959999084472656;26.459999084472656;28.40999984741211;26.889999389648438;30.64000129699707 17.859999656677246;18.190000534057617;18.64000129699707;18.649999618530273;18.85999870300293;18.954999923706055;19.34000015258789;19.90999984741211;21.4399995803833;20.549999237060547;22.565000534057617;23.14000129699707;22.5;22.100000381469727;23.72000026702881;24.804999351501465;26.959999084472656;24.849998474121094;24.720001220703125;27.300000190734863 False 20.0 20.0 0.0 0.2140376567840576 0.4555521011352539 2.01 0.2091 0.1507 6.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.64 2.9 3797.0 1.862952496657439 24.81575726734389 21.049999237060547 2.01 2.0 5.4 1ZL9 True 0.0584 False False 1ZL9_GSH_D 1zl9 2005-05-05 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.01 1zl9__1__1.A_1.B__1.D 1zl9 1 artifact 17 14 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.D B 2 1zl9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 10.38695;24.83025;31.389 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 14 1.A_99_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_66_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_43_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_43_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.A;1.B A;B 1;1 207;207 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q09596 1.E;1.F A;B 3;3 1.B_39_38;1.B_65_64;1.B_98_97;1.B_43_42;1.B_67_66;1.B_66_65;1.B_52_51;1.B_53_52;1.A_99_98 1.A_95_94;1.A_96_95;1.A_99_98;1.B_8_7;1.B_9_8;1.B_14_13;1.B_39_38;1.B_43_42;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_98_97 15.0 2.91 18.0 2.23 23.0 ['O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2'] ['677', '42', '117'] ['107.18', '69.21', '111.46'] ['40.34', '32.80', '18.57'] ['0.42', '2.48', '6.09'] ['4.43', '4.76', '2.56'] ['-41.37', '-155.71', '-178.85'] ['CB1,CA1', 'O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['31', '7201', '10000', '10000', '9832'] ['1.53', '1.22', '1.23', '1.23', '1.22'] ['0.02', '0.03', '0.02', '0.02', '0.03'] ['0.01', '0.00', '0.00', '0.00', '0.00'] ['-2.51', '5.49', '5.77', '6.69', '5.52'] ['1.47', '1.38', '1.35', '1.36', '1.40'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['31', '639', '7200', '29', '2669', '471', '34', '366', '34', '303'] ['110.17', '122.14', '124.09', '113.84', '122.02', '115.83', '111.28', '116.54', '114.19', '112.74'] ['2.62', '3.53', '2.27', '2.33', '1.83', '1.73', '1.43', '2.02', '1.12', '3.47'] ['3.26', '0.47', '0.06', '1.15', '0.00', '0.18', '2.08', '0.01', '2.11', '0.15'] ['3.44', '2.24', '-5.16', '-2.25', '-2.24', '2.62', '-3.14', '2.09', '-4.64', '2.29'] ['119.18', '130.03', '112.37', '108.59', '117.93', '120.38', '106.81', '120.76', '108.98', '120.70'] ['HN11'] ['1.48'] ['0.59'] ['12'] Fail GSH -1806416 290 2HNL__C__GSH 0.969 0.094 17.39 1.0 20.0 1.0 A 501.0 C 2.0 . True 0.083;0.08;0.099;0.091;0.091;0.084;0.094;0.097;0.194;0.094;0.166;0.111;0.094;0.087;0.085;0.09;0.089;0.085;0.1;0.11;0.092;0.084;0.095;0.086;0.097;0.088;0.098;0.104;0.089;0.16;0.1;0.142;0.253;0.083;0.081;0.08;0.094;0.098;0.121 -0.675;-0.797;-0.44;-0.833;-0.41;-0.936;-0.411;-0.637;0.688;-0.462;0.056;-0.697;-0.471;-0.688;-0.511;-0.571;-0.7;-0.581;-0.413;-0.089;-0.872;-0.651;-0.487;-0.559;-0.637;-0.927;-0.615;-0.434;-0.647;0.251;-0.576;0.3;2.742;-0.615;-0.958;-0.778;-0.699;-0.525;-0.478 0.978;0.982;0.947;0.958;0.99;0.978;0.979;0.982;0.849;0.942;0.89;0.976;0.938;0.974;0.97;0.96;0.971;0.983;0.963;0.972;0.983;0.982;0.976;0.979;0.966;0.989;0.978;0.975;0.983;0.934;0.963;0.904;0.784;0.985;0.963;0.969;0.962;0.969;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.74;15.67;15.2;13.61;15.94;18.2;16.35;14.31;14.38;16.02;16.01;14.76;12.26;10.66;11.87;10.54;14.88;13.91;16.44;16.41;17.48;18.21;17.88;16.76;18.41;21.09;21.45;21.18;23.08;22.46;17.36;17.23;16.58;16.08;17.16;18.91;20.91;23.33;26.38;25.3;28.25;15.51;15.39;14.95;13.13;14.55;15.56;14.63;16.36;15.25;17.17;17.04;20.78;22.79;26.48;23.83;14.02;13.9;13.86;13.9;14.17;13.78;13.5;13.38;12.83;13.79;14.3;13.14;15.4;27.01;29.65;29.79;29.16;30.98;35.16;40.18;44.94;47.47;50.74;45.68;25.69;25.73;26.36;26.33;24.51;24.42;22.12;20.12;24.81;22.57;20.55;21.36;21.26;21.46;28.2;28.47;28.68;28.81;30.2;32.75;38.44;40.96;43.61;22.85;23.5;24.25;25.03;23.49;23.38;21.12;21.46;23.23;21.1;20.21;19.44;17.95;19.49;17.13;19.2;15.68;14.85;14.14;13.26;14.17;14.81;15.47;16.39;15.83;15.05;17.29;14.58;14.17;15.21;15.57;13.58;14.55;13.69;15.19;15.15;18.41;23.75;17.21;23.21;22.47;14.02;12.83;13.25;12.06;13.41;13.51;12.81;12.27;12.38;13.27;13.27;12.04;11.61;12.81;14.53;15.16;15.07;15.3;17.47;21.8;27.02;29.15;12.94;12.95;12.34;13.45;10.44;11.24;11.36;11.26;11.16;13.58;11.62;13.49;14.5;11.59;12.23;13.08;10.9;12.24;11.31;12.54;11.98;11.98;13.09;11.58;10.85;12.49;14.06;13.56;14.0;11.22;10.84;10.59;9.82;11.18;10.21;11.27;11.63;13.35;10.75;11.3;9.55;12.22;11.78;11.73;12.54;12.38;12.04;11.96;10.82;13.53;14.66;12.23;12.61;13.13;12.16;14.0;14.61;17.05;16.49;13.08;13.48;13.6;11.95;14.36;17.52;16.01;19.29;13.04;13.03;13.78;11.77;14.35;14.51;20.2;18.38;19.93;19.03;18.97;14.61;16.99;16.27;16.93;18.18;25.2;34.03;41.29;34.27;17.22;18.55;18.28;18.72;18.59;17.38;22.04;19.12;21.51;23.65;23.3;23.01;24.43;30.11;38.25;33.96;38.91;34.66;24.82;26.44;25.77;25.74;28.11;33.76;40.86;38.65;43.12;42.91;44.31;13.46;14.14;14.12;14.73;13.32;12.87;14.05;14.34;12.98;13.94;16.9;18.0;21.05;14.6;13.45;14.55;12.95;12.71;12.55;16.36;7.92;14.63;15.31;15.82;15.52;15.93;17.88;16.25;21.71;15.52;16.49;15.24;15.14;16.61;22.95;22.59;25.78;15.47;16.73;16.26;15.33;17.75;23.88;26.89;29.84;30.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;13;12;12;5;12;6;9;12;15;10;10;8;12;5;11;8;8;9;5;10;7;11;6;9;10;9;9;12;10;9;11;12;6;9;9;9;9;10 7;12;11;11;4;11;5;8;11;14;9;9;7;11;4;10;7;7;8;4;9;6;10;5;8;9;8;8;11;9;8;10;11;5;8;8;8;8;9 7;12;11;11;4;11;5;8;11;14;9;9;7;11;4;10;7;7;8;4;9;6;10;5;8;9;8;8;11;9;8;10;11;5;8;8;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HNL_A:THR.31-.;2HNL_A:TYR.32-.;2HNL_A:PHE.33-.;2HNL_A:ARG.36-.;2HNL_A:GLY.37-.;2HNL_A:ARG.38-.;2HNL_A:ALA.39-.;2HNL_A:ILE.42-.;2HNL_A:ARG.60-.;2HNL_A:TRP.63-.;2HNL_A:LYS.64-.;2HNL_A:LYS.67-.;2HNL_A:THR.70-.;2HNL_A:PHE.72-.;2HNL_A:GLY.73-.;2HNL_A:HIS.74-.;2HNL_A:VAL.75-.;2HNL_A:PRO.76-.;2HNL_A:MET.77-.;2HNL_A:GLY.86-.;2HNL_A:GLU.87-.;2HNL_A:SER.88-.;2HNL_A:HIS.89-.;2HNL_A:ALA.90-.;2HNL_A:ILE.91-.;2HNL_A:GLU.92-.;2HNL_A:LEU.117-.;2HNL_A:ASP.120-.;2HNL_A:PHE.123-.;2HNL_A:GLN.124-.;2HNL_A:ILE.127-.;2HNL_A:HIS.131-.;2HNL_A:PHE.225-.;2HNL_B:ALA.114-.;2HNL_B:LEU.117-.;2HNL_B:ASN.118-.;2HNL_B:ILE.119-.;2HNL_B:ASP.120-.;2HNL_B:GLU.121-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 12.12;14.61;10.72;13.75;12.27;13.55;15.48;20.93;18.64;19.45;19.62;17.51;16.0;22.07;25.66;16.14;18.68;19.29;21.59;19.77 12.120000839233398;14.610000610351562;10.720000267028809;13.75;12.269999504089355;13.550000190734863;15.479999542236328;20.93000030517578;18.64000129699707;19.44999885559082;19.6200008392334;17.510000228881836;16.0;22.06999969482422;25.65999984741211;16.14000129699707;18.68000030517578;19.290000915527344;21.59000015258789;19.770000457763672 14.550000190734863;14.3100004196167;14.170000076293945;14.010000228881836;14.0600004196167;15.230000019073486;14.550000190734863;15.78499984741211;17.44499969482422;16.015000343322754;18.52500057220459;19.290000915527344;17.21000099182129;17.190000534057617;17.190000534057617;20.780000686645508;21.260000228881836;21.260000228881836;21.459999084472656;21.18000030517578 False 20.0 20.0 0.0 0.2546126842498779 0.5162935256958008 2.0 0.234 0.181 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.29 1.24 3722.0 1.9490135263721595 22.79290711629909 20.770000457763672 2.0 2.0 ? 2HNL True 0.053 False False 2HNL_GSH_C 2hnl 2006-07-13 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 2hnl__1__1.A__1.C 2hnl 1 artifact 21 16 1.A A 1 225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.C A 2 2hnl__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 16.689;53.00744999999999;27.669599999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 16 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_87_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_74_type:hydrophobic_contacts;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_89_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.A_89_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_38_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_120_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.E;1.F A;B 3;3 1.A_75_51;1.A_74_50;1.A_38_14;1.A_87_63;1.A_67_43;1.A_120_96;1.A_89_65;1.A_88_64 1.A_32_8;1.A_33_9;1.A_37_13;1.A_38_14;1.A_60_36;1.A_63_39;1.A_67_43;1.A_73_49;1.A_74_50;1.A_75_51;1.A_76_52;1.A_86_62;1.A_87_63;1.A_88_64;1.A_89_65;1.A_120_96;1.A_123_99;1.A_127_103;1.B_117_91;1.B_118_92;1.B_121_95 16.0 2.92 18.0 1.8 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '47', '3406', '3314'] ['87.67', '92.79', '66.42', '95.59', '94.73'] ['27.91', '26.05', '50.12', '52.76', '52.41'] ['16.54', '4.26', '18.80', '0.06', '0.08'] ['0.00', '0.30', '0.00', '3.99', '4.95'] ['118.61', '-62.98', '29.22', '-14.57', '164.47'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['7201', '10000', '10000', '9832', '9831'] ['1.22', '1.23', '1.23', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.64', '7.77', '8.16', '2.53', '2.12'] ['1.30', '1.39', '1.39', '1.30', '1.37'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CB1,CG1,CD1', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '93', '639', '639', '372', '303', '9832'] ['110.17', '110.30', '122.14', '113.38', '113.04', '112.74', '123.30'] ['2.62', '2.38', '3.53', '3.41', '2.23', '3.47', '2.49'] ['7.04', '2.40', '0.04', '0.14', '0.05', '0.11', '0.00'] ['4.88', '3.36', '2.44', '-2.15', '-2.55', '2.03', '-2.60'] ['122.96', '118.30', '130.74', '106.08', '107.34', '119.80', '116.81'] ['N1'] ['2.46'] ['0.48'] ['19'] yes ['CA1'] ['PLANAR'] Fail GSH -1806417 291 2HNL__D__GSH 0.973 0.081 18.78 1.0 20.0 1.0 B 502.0 D 2.0 . True 0.094;0.098;0.089;0.098;0.104;0.107;0.096;0.091;0.094;0.111;0.099;0.076;0.109;0.18;0.098;0.189;0.087;0.093;0.089;0.069;0.088;0.09;0.099;0.129;0.083;0.085;0.091;0.083;0.094;0.089;0.091;0.081;0.098;0.082;0.114;0.114;0.245;0.197 -0.411;-0.615;-0.635;-0.617;-0.434;-0.668;-0.459;-0.605;-0.789;-0.073;-0.715;-0.745;-0.391;0.482;-0.371;0.371;-1.026;-0.49;-0.647;-0.781;-0.605;-0.679;-0.336;0.119;-0.545;-0.967;-0.532;-0.688;-0.411;-0.801;-0.886;-0.958;-0.525;-0.791;-0.432;-0.289;2.025;1.585 0.979;0.978;0.986;0.981;0.975;0.97;0.973;0.967;0.97;0.964;0.969;0.981;0.961;0.916;0.966;0.922;0.955;0.965;0.96;0.988;0.974;0.973;0.961;0.943;0.984;0.986;0.985;0.982;0.989;0.973;0.967;0.963;0.969;0.978;0.94;0.939;0.81;0.849 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.73;12.95;13.58;12.72;13.61;12.23;12.61;13.13;12.16;14.0;14.61;17.05;16.49;13.55;13.86;14.4;15.61;13.42;14.42;17.21;9.64;14.33;14.76;13.7;15.84;13.58;17.46;14.84;18.18;13.08;13.48;13.6;11.95;14.36;17.52;16.01;19.29;13.27;13.81;13.22;13.51;13.93;19.46;18.76;20.77;21.76;15.46;15.45;15.53;16.75;14.76;14.97;13.1;13.91;13.04;14.01;12.32;15.38;16.87;16.79;17.71;17.07;17.15;17.21;18.65;21.01;21.35;22.42;21.19;15.66;16.44;16.17;15.9;16.5;16.48;18.19;18.97;22.31;22.32;25.74;15.62;13.9;12.83;13.59;14.07;13.24;13.14;13.15;13.52;17.33;22.17;24.85;23.88;26.07;22.54;11.81;12.2;12.87;13.98;12.15;13.42;12.97;13.45;15.35;12.76;13.15;12.45;12.25;24.59;25.9;25.49;22.58;27.35;33.04;39.01;41.61;41.35;39.16;42.86;22.99;22.0;22.04;22.88;21.51;18.32;20.07;18.02;21.64;18.24;19.84;21.31;18.5;20.09;23.17;24.09;23.24;22.52;25.72;29.91;35.16;39.38;37.9;19.98;20.42;20.52;20.42;20.18;22.13;22.97;25.19;26.91;21.09;18.65;17.27;17.45;18.91;15.3;20.23;15.04;14.42;15.12;15.03;14.61;14.68;12.45;15.56;12.97;14.27;12.29;14.01;14.2;14.1;14.77;14.5;15.26;14.65;16.73;15.81;15.68;19.3;14.26;17.27;21.15;13.9;13.26;13.17;13.36;12.77;15.25;12.43;13.92;13.12;15.2;15.25;13.65;12.27;13.13;17.03;18.75;18.92;20.3;19.92;26.34;32.48;34.53;14.35;15.0;14.14;14.42;13.55;13.81;13.75;11.48;14.15;15.72;14.2;14.68;16.74;13.18;12.79;12.86;11.34;13.29;11.98;12.04;12.05;12.73;11.85;12.44;11.88;12.75;12.28;12.12;11.83;11.88;11.14;11.72;12.02;11.29;12.53;13.04;13.33;12.31;13.08;14.8;13.7;13.92;13.48;13.01;13.32;14.72;12.93;13.22;15.59;15.64;14.29;12.87;14.05;14.34;12.98;13.94;16.9;18.0;21.05;15.52;16.49;15.24;15.14;16.61;22.95;22.59;25.78;16.74;16.27;16.58;15.28;17.42;16.28;17.67;17.46;19.55;19.02;19.19;16.78;18.82;18.68;17.72;19.6;25.07;34.67;43.01;38.13;21.85;23.18;23.7;26.36;22.86;23.79;25.05;25.08;34.73;37.14;37.65;37.83;38.01;41.38;47.27;44.52;45.41;44.27;25.63;25.52;24.25;21.89;26.06;31.03;35.89;34.37;37.17;35.5;35.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;9;9;9;10;13;12;12;5;12;6;9;12;15;10;10;8;12;5;11;8;8;9;5;10;7;11;6;9;10;9;9;12;10;9;11;12 5;8;8;8;8;9;12;11;11;4;11;5;8;11;14;9;9;7;11;4;10;7;7;8;4;9;6;10;5;8;9;8;8;11;9;8;10;11 5;8;8;8;8;9;12;11;11;4;11;5;8;11;14;9;9;7;11;4;10;7;7;8;4;9;6;10;5;8;9;8;8;11;9;8;10;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2HNL_A:ALA.114-.;2HNL_A:LEU.117-.;2HNL_A:ASN.118-.;2HNL_A:ILE.119-.;2HNL_A:ASP.120-.;2HNL_A:GLU.121-.;2HNL_B:TYR.32-.;2HNL_B:PHE.33-.;2HNL_B:ARG.36-.;2HNL_B:GLY.37-.;2HNL_B:ARG.38-.;2HNL_B:ALA.39-.;2HNL_B:ILE.42-.;2HNL_B:ARG.60-.;2HNL_B:TRP.63-.;2HNL_B:LYS.64-.;2HNL_B:LYS.67-.;2HNL_B:THR.70-.;2HNL_B:PHE.72-.;2HNL_B:GLY.73-.;2HNL_B:HIS.74-.;2HNL_B:VAL.75-.;2HNL_B:PRO.76-.;2HNL_B:MET.77-.;2HNL_B:GLY.86-.;2HNL_B:GLU.87-.;2HNL_B:SER.88-.;2HNL_B:HIS.89-.;2HNL_B:ALA.90-.;2HNL_B:ILE.91-.;2HNL_B:GLU.92-.;2HNL_B:LEU.117-.;2HNL_B:ASP.120-.;2HNL_B:PHE.123-.;2HNL_B:GLN.124-.;2HNL_B:ILE.127-.;2HNL_B:HIS.131-.;2HNL_B:PHE.225-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 13.37;17.77;14.16;14.09;13.45;18.36;18.79;20.94;23.19;19.13;21.52;19.92;16.53;22.16;23.99;19.97;21.38;20.7;16.91;19.19 13.369999885559082;17.770000457763672;14.160000801086426;14.09000015258789;13.449999809265137;18.35999870300293;18.790000915527344;20.940000534057617;23.190000534057617;19.130001068115234;21.520000457763672;19.920000076293945;16.530000686645508;22.15999984741211;23.989999771118164;19.969999313354492;21.3799991607666;20.700000762939453;16.90999984741211;19.190000534057617 14.610000610351562;14.610000610351562;14.5;14.515000343322754;14.320000171661377;15.255000114440918;15.029999732971191;15.955000400543213;17.670000076293945;16.630001068115234;18.020000457763672;18.339999198913574;17.550000190734863;17.670000076293945;17.459999084472656;18.96000099182129;19.84000015258789;19.94499969482422;19.94499969482422;20.420000076293945 False 20.0 20.0 0.0 0.2460246086120605 0.5162935256958008 2.0 0.234 0.181 5.42 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.29 1.24 3722.0 1.9490135263721595 22.79290711629909 20.770000457763672 2.0 2.0 ? 2HNL True 0.053 False False 2HNL_GSH_D 2hnl 2006-07-13 dimeric X-RAY DIFFRACTION TRANSFERASE 2.0 2hnl__1__1.A_1.B__1.D 2hnl 1 artifact 21 17 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.D B 2 2hnl__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 30.182149999999996;45.58025;41.58075 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 21 17 1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_87_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_74_type:hydrophobic_contacts;1.B_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_89_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_60_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_120_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_121_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__P46434 1.E;1.F A;B 3;3 1.B_89_63;1.B_38_12;1.B_87_61;1.B_63_37;1.B_67_41;1.B_88_62;1.B_60_34;1.B_120_94;1.B_74_48;1.B_75_49;1.A_121_97 1.A_117_93;1.A_118_94;1.A_121_97;1.B_32_6;1.B_33_7;1.B_37_11;1.B_38_12;1.B_60_34;1.B_63_37;1.B_67_41;1.B_73_47;1.B_74_48;1.B_75_49;1.B_76_50;1.B_86_60;1.B_87_61;1.B_88_62;1.B_89_63;1.B_120_94;1.B_123_97;1.B_127_101 15.0 2.92 18.0 2.32 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '47', '3406', '3314'] ['55.76', '54.55', '79.70', '97.45', '98.73'] ['25.14', '24.76', '50.12', '52.85', '52.66'] ['1.49', '2.11', '32.09', '0.12', '0.20'] ['1.82', '0.89', '0.00', '3.67', '4.04'] ['-61.80', '122.19', '15.94', '-12.66', '168.62'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3', 'O32,C3'] ['7201', '10000', '10000', '9832', '9831'] ['1.22', '1.23', '1.23', '1.22', '1.30'] ['0.03', '0.02', '0.02', '0.03', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.00'] ['4.48', '7.85', '7.25', '2.43', '2.63'] ['1.35', '1.39', '1.37', '1.30', '1.39'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['31', '93', '639', '639', '471', '1899', '34', '303', '9832'] ['110.17', '110.30', '122.14', '113.38', '115.83', '122.95', '114.19', '112.74', '123.30'] ['2.62', '2.38', '3.53', '3.41', '1.73', '1.69', '1.12', '3.47', '2.49'] ['6.42', '3.26', '0.60', '1.94', '0.34', '0.00', '2.45', '0.06', '0.00'] ['4.64', '3.72', '-3.32', '4.59', '2.09', '-2.23', '-4.94', '2.23', '-2.39'] ['122.34', '119.16', '110.42', '129.03', '119.45', '119.19', '108.64', '120.49', '117.34'] ['O31'] ['1.98'] ['0.47'] ['24'] yes ['CA1'] ['PLANAR'] Fail GSH -1813777 203 7EBT__E__GSH 0.972 0.067 17.31 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.054;0.098;0.059;0.057;0.055;0.08;0.068;0.078;0.05;0.07;0.058;0.059;0.084;0.054;0.052;0.074;0.051;0.056;0.07;0.061;0.067;0.063;0.064;0.066;0.065;0.06;0.068;0.06;0.064;0.064;0.057;0.053;0.053;0.066;0.084;0.075;0.113;0.05 -0.765;0.304;-0.582;-0.645;-0.689;-0.18;-0.673;-0.24;-1.081;-0.569;-0.613;-0.901;0.086;-0.736;-0.755;-0.449;-0.751;-0.645;-0.48;-0.556;-0.571;-0.78;-0.469;-0.554;-0.462;-0.574;-0.35;-0.899;-0.772;-0.75;-0.678;-0.755;-0.718;-0.486;-0.368;-0.664;0.106;-0.799 0.977;0.947;0.972;0.983;0.974;0.963;0.969;0.949;0.983;0.965;0.978;0.976;0.972;0.983;0.984;0.957;0.978;0.972;0.961;0.977;0.98;0.981;0.987;0.967;0.971;0.973;0.979;0.97;0.972;0.974;0.978;0.984;0.981;0.98;0.953;0.969;0.878;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.66057;15.10243;15.13892;15.79164;17.53227;18.96477;19.69326;18.00837;16.81343;18.1872;16.93865;17.73248;23.41553;22.24445;29.32628;25.3378;18.17017;17.28688;13.23082;15.21562;18.58851;19.16699;13.69607;14.14723;15.2689;13.44645;14.00346;17.55145;14.61431;12.65883;11.99655;13.57945;12.70777;14.00934;18.29041;13.56518;12.94183;11.70236;13.21374;15.27281;14.22785;13.26291;14.9656;12.59389;12.74939;17.13117;16.10684;14.12491;14.26548;13.92856;15.59707;14.37769;15.01234;15.60776;14.58032;14.64432;15.11095;14.32226;14.41712;14.42896;13.62025;14.45686;14.25105;16.10001;16.42878;13.36108;14.72275;16.93786;14.69573;15.52814;16.03096;16.66141;15.4357;16.82413;18.51238;21.65181;14.55064;13.76111;14.58492;14.90001;12.75242;12.69218;15.05781;14.67356;18.52417;17.87956;13.27404;14.37056;13.84512;15.93238;13.58734;15.86219;17.49632;16.00211;14.35743;11.98711;17.10939;13.22907;12.79017;12.04896;14.46766;13.1186;15.91889;14.59587;15.04967;13.71813;12.38174;13.37787;14.20272;13.78569;12.35845;14.4991;13.43023;12.33416;14.31796;13.31876;15.6908;16.44436;19.84218;14.39684;13.50068;13.11978;13.36219;15.12723;13.40284;13.7515;17.98305;16.89498;12.69986;14.10731;14.89587;15.85545;14.34552;15.32244;18.60312;21.02232;22.91018;24.28753;11.45272;12.35775;12.1498;13.05412;14.63794;13.21461;12.43206;13.13523;13.76359;12.42376;15.84544;14.22483;11.0723;12.33339;12.60534;13.42674;13.30677;12.22108;11.48983;12.58718;10.8649;12.61845;13.61621;10.52429;13.98847;12.8819;10.97563;11.72068;11.16548;13.00478;13.83875;12.3089;13.9139;13.09625;11.44781;11.67728;9.99672;13.08856;11.74626;13.06838;14.16917;11.32737;11.90395;11.27787;12.11044;12.68272;12.37357;13.43537;14.53099;11.30562;9.95344;11.79157;12.81816;11.81663;12.25119;12.12543;13.7493;12.53718;13.35879;10.97672;11.02152;12.86236;12.97815;12.47272;12.78414;12.04782;13.05837;14.94712;14.29269;13.03344;12.60987;12.57285;13.79274;14.1281;11.5371;12.7251;14.64278;14.47644;12.86958;13.55922;15.06483;14.59083;13.13697;12.98694;14.2394;13.76316;11.8482;10.38817;10.87187;12.48924;10.94858;12.00351;15.12834;12.17935;12.13542;11.19455;11.5951;12.8922;12.74669;12.207;14.87507;12.61739;11.6634;11.4418;11.80952;14.86817;10.21177;11.47762;14.12863;12.54484;11.14344;13.55009;15.61926;16.31194;15.52752;12.52173;12.59046;13.48306;14.3386;13.61374;13.48919;14.57315;17.4627;15.81024;18.25491;16.69679;12.51285;15.31103;17.31141;17.64543;16.9115;19.46587;22.23412;25.18578;17.76166;14.63165;14.48998;16.02066;17.49602;18.09887;18.28912;22.91387;28.75317;26.8931;28.55606;28.55396;33.25333;29.82937;29.58973;32.30793;37.33708;39.65549;34.89866;41.56036;35.52621;12.93506;12.32042;11.87089;12.52586;12.81831;15.2192;13.82491 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;12;8 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;11;7 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_A:ASP.16-.;7EBT_A:ILE.18-.;7EBT_A:SER.19-.;7EBT_A:PRO.20-.;7EBT_A:PRO.21-.;7EBT_A:VAL.22-.;7EBT_A:ARG.23-.;7EBT_A:VAL.25-.;7EBT_A:VAL.43-.;7EBT_A:LEU.45-.;7EBT_A:HIS.50-.;7EBT_A:LEU.51-.;7EBT_A:PHE.55-.;7EBT_A:ASN.59-.;7EBT_A:PRO.60-.;7EBT_A:LEU.61-.;7EBT_A:HIS.62-.;7EBT_A:ALA.63-.;7EBT_A:VAL.64-.;7EBT_A:PRO.65-.;7EBT_A:VAL.66-.;7EBT_A:LEU.74-.;7EBT_A:THR.75-.;7EBT_A:ASP.76-.;7EBT_A:SER.77-.;7EBT_A:HIS.78-.;7EBT_A:ALA.79-.;7EBT_A:ILE.80-.;7EBT_A:ILE.81-.;7EBT_A:LEU.109-.;7EBT_A:ASN.112-.;7EBT_A:ASN.113-.;7EBT_A:ALA.114-.;7EBT_A:PHE.117-.;7EBT_A:GLN.118-.;7EBT_A:GLU.120-.;7EBT_A:ARG.125-.;7EBT_A:PRO.171-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 12.97821;15.31473;15.26785;13.31525;13.40975;14.30806;16.26051;14.83155;17.83105;12.79606;13.84927;15.06139;15.59077;14.86157;19.85112;17.06638;19.55298;26.39778;35.52809;22.12261 12.978209495544434;15.314729690551758;15.267849922180176;13.315250396728516;13.409749031066895;14.308060646057129;16.260509490966797;14.831549644470215;17.8310489654541;12.796059608459473;13.84926986694336;15.06139087677002;15.59076976776123;14.861570358276367;19.851116180419922;17.06637954711914;19.552980422973633;26.39777946472168;35.52809143066406;22.12261199951172 13.409749031066895;13.400070190429688;13.13523006439209;12.978179454803467;13.061250686645508;13.486124515533447;13.572314739227295;14.419525146484375;15.291289806365967;14.655750274658203;15.241734981536865;15.291289806365967;14.900009155273438;15.559455394744873;15.314729690551758;15.700505256652832;15.379069805145264;15.723109722137451;17.06637954711914;15.48192024230957 False 20.0 20.0 0.0 0.337458848953247 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_E 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__1__1.A__1.E 7ebt 1 artifact 22 12 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.E A 2 7ebt__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -15.52045;47.3121;-31.3896 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 12 1.A_62_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_117_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.R A 4 1.A_117_109;1.A_77_69;1.A_76_68;1.A_75_67;1.A_78_70;1.A_64_56;1.A_50_42;1.A_62_54;1.A_113_105 1.A_19_11;1.A_20_12;1.A_21_13;1.A_45_37;1.A_50_42;1.A_51_43;1.A_61_53;1.A_62_54;1.A_63_55;1.A_64_56;1.A_65_57;1.A_75_67;1.A_76_68;1.A_77_69;1.A_78_70;1.A_113_105;1.A_117_109;1.A_118_110;1.A_121_113;2.A_110_102;2.A_114_106;2.A_115_107 15.0 1.22 18.0 1.11 23.0 ['O11,C1', 'O12,C1', 'O31,C3', 'O32,C3'] ['7201', '7199', '9832', '9831'] ['1.22', '1.30', '1.22', '1.30'] ['0.03', '0.03', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['2.31', '-2.61', '2.76', '-2.53'] ['1.29', '1.22', '1.31', '1.22'] ['O12,C1,CA1', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '303', '303'] ['113.38', '122.68', '112.74'] ['3.41', '4.04', '3.47'] ['0.17', '0.43', '0.34'] ['2.20', '-2.46', '3.10'] ['120.86', '112.73', '123.52'] Pass GSH -1813781 207 7EBT__E__GSH 0.972 0.067 17.31 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.054;0.098;0.059;0.057;0.055;0.08;0.068;0.078;0.05;0.07;0.058;0.059;0.084;0.054;0.052;0.074;0.051;0.056;0.07;0.061;0.067;0.063;0.064;0.066;0.065;0.06;0.068;0.06;0.064;0.064;0.057;0.053;0.053;0.066;0.084;0.075;0.113;0.05 -0.765;0.304;-0.582;-0.645;-0.689;-0.18;-0.673;-0.24;-1.081;-0.569;-0.613;-0.901;0.086;-0.736;-0.755;-0.449;-0.751;-0.645;-0.48;-0.556;-0.571;-0.78;-0.469;-0.554;-0.462;-0.574;-0.35;-0.899;-0.772;-0.75;-0.678;-0.755;-0.718;-0.486;-0.368;-0.664;0.106;-0.799 0.977;0.947;0.972;0.983;0.974;0.963;0.969;0.949;0.983;0.965;0.978;0.976;0.972;0.983;0.984;0.957;0.978;0.972;0.961;0.977;0.98;0.981;0.987;0.967;0.971;0.973;0.979;0.97;0.972;0.974;0.978;0.984;0.981;0.98;0.953;0.969;0.878;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.66057;15.10243;15.13892;15.79164;17.53227;18.96477;19.69326;18.00837;16.81343;18.1872;16.93865;17.73248;23.41553;22.24445;29.32628;25.3378;18.17017;17.28688;13.23082;15.21562;18.58851;19.16699;13.69607;14.14723;15.2689;13.44645;14.00346;17.55145;14.61431;12.65883;11.99655;13.57945;12.70777;14.00934;18.29041;13.56518;12.94183;11.70236;13.21374;15.27281;14.22785;13.26291;14.9656;12.59389;12.74939;17.13117;16.10684;14.12491;14.26548;13.92856;15.59707;14.37769;15.01234;15.60776;14.58032;14.64432;15.11095;14.32226;14.41712;14.42896;13.62025;14.45686;14.25105;16.10001;16.42878;13.36108;14.72275;16.93786;14.69573;15.52814;16.03096;16.66141;15.4357;16.82413;18.51238;21.65181;14.55064;13.76111;14.58492;14.90001;12.75242;12.69218;15.05781;14.67356;18.52417;17.87956;13.27404;14.37056;13.84512;15.93238;13.58734;15.86219;17.49632;16.00211;14.35743;11.98711;17.10939;13.22907;12.79017;12.04896;14.46766;13.1186;15.91889;14.59587;15.04967;13.71813;12.38174;13.37787;14.20272;13.78569;12.35845;14.4991;13.43023;12.33416;14.31796;13.31876;15.6908;16.44436;19.84218;14.39684;13.50068;13.11978;13.36219;15.12723;13.40284;13.7515;17.98305;16.89498;12.69986;14.10731;14.89587;15.85545;14.34552;15.32244;18.60312;21.02232;22.91018;24.28753;11.45272;12.35775;12.1498;13.05412;14.63794;13.21461;12.43206;13.13523;13.76359;12.42376;15.84544;14.22483;11.0723;12.33339;12.60534;13.42674;13.30677;12.22108;11.48983;12.58718;10.8649;12.61845;13.61621;10.52429;13.98847;12.8819;10.97563;11.72068;11.16548;13.00478;13.83875;12.3089;13.9139;13.09625;11.44781;11.67728;9.99672;13.08856;11.74626;13.06838;14.16917;11.32737;11.90395;11.27787;12.11044;12.68272;12.37357;13.43537;14.53099;11.30562;9.95344;11.79157;12.81816;11.81663;12.25119;12.12543;13.7493;12.53718;13.35879;10.97672;11.02152;12.86236;12.97815;12.47272;12.78414;12.04782;13.05837;14.94712;14.29269;13.03344;12.60987;12.57285;13.79274;14.1281;11.5371;12.7251;14.64278;14.47644;12.86958;13.55922;15.06483;14.59083;13.13697;12.98694;14.2394;13.76316;11.8482;10.38817;10.87187;12.48924;10.94858;12.00351;15.12834;12.17935;12.13542;11.19455;11.5951;12.8922;12.74669;12.207;14.87507;12.61739;11.6634;11.4418;11.80952;14.86817;10.21177;11.47762;14.12863;12.54484;11.14344;13.55009;15.61926;16.31194;15.52752;12.52173;12.59046;13.48306;14.3386;13.61374;13.48919;14.57315;17.4627;15.81024;18.25491;16.69679;12.51285;15.31103;17.31141;17.64543;16.9115;19.46587;22.23412;25.18578;17.76166;14.63165;14.48998;16.02066;17.49602;18.09887;18.28912;22.91387;28.75317;26.8931;28.55606;28.55396;33.25333;29.82937;29.58973;32.30793;37.33708;39.65549;34.89866;41.56036;35.52621;12.93506;12.32042;11.87089;12.52586;12.81831;15.2192;13.82491 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;12;8 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;11;7 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;11;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_A:ASP.16-.;7EBT_A:ILE.18-.;7EBT_A:SER.19-.;7EBT_A:PRO.20-.;7EBT_A:PRO.21-.;7EBT_A:VAL.22-.;7EBT_A:ARG.23-.;7EBT_A:VAL.25-.;7EBT_A:VAL.43-.;7EBT_A:LEU.45-.;7EBT_A:HIS.50-.;7EBT_A:LEU.51-.;7EBT_A:PHE.55-.;7EBT_A:ASN.59-.;7EBT_A:PRO.60-.;7EBT_A:LEU.61-.;7EBT_A:HIS.62-.;7EBT_A:ALA.63-.;7EBT_A:VAL.64-.;7EBT_A:PRO.65-.;7EBT_A:VAL.66-.;7EBT_A:LEU.74-.;7EBT_A:THR.75-.;7EBT_A:ASP.76-.;7EBT_A:SER.77-.;7EBT_A:HIS.78-.;7EBT_A:ALA.79-.;7EBT_A:ILE.80-.;7EBT_A:ILE.81-.;7EBT_A:LEU.109-.;7EBT_A:ASN.112-.;7EBT_A:ASN.113-.;7EBT_A:ALA.114-.;7EBT_A:PHE.117-.;7EBT_A:GLN.118-.;7EBT_A:GLU.120-.;7EBT_A:ARG.125-.;7EBT_A:PRO.171-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 12.97821;15.31473;15.26785;13.31525;13.40975;14.30806;16.26051;14.83155;17.83105;12.79606;13.84927;15.06139;15.59077;14.86157;19.85112;17.06638;19.55298;26.39778;35.52809;22.12261 12.978209495544434;15.314729690551758;15.267849922180176;13.315250396728516;13.409749031066895;14.308060646057129;16.260509490966797;14.831549644470215;17.8310489654541;12.796059608459473;13.84926986694336;15.06139087677002;15.59076976776123;14.861570358276367;19.851116180419922;17.06637954711914;19.552980422973633;26.39777946472168;35.52809143066406;22.12261199951172 13.409749031066895;13.400070190429688;13.13523006439209;12.978179454803467;13.061250686645508;13.486124515533447;13.572314739227295;14.419525146484375;15.291289806365967;14.655750274658203;15.241734981536865;15.291289806365967;14.900009155273438;15.559455394744873;15.314729690551758;15.700505256652832;15.379069805145264;15.723109722137451;17.06637954711914;15.48192024230957 False 20.0 20.0 0.0 0.337458848953247 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_E 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__1__2.A__2.E 7ebt 1 artifact 22 12 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.E A 2 7ebt__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 -28.6269;60.41855;-42.2614 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 12 2.A_62_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_117_type:hydrophobic_contacts;2.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.R A 4 2.A_78_70;2.A_62_54;2.A_117_109;2.A_75_67;2.A_76_68;2.A_50_42;2.A_77_69;2.A_113_105;2.A_64_56 1.A_110_102;1.A_114_106;1.A_115_107;2.A_19_11;2.A_20_12;2.A_21_13;2.A_45_37;2.A_50_42;2.A_51_43;2.A_61_53;2.A_62_54;2.A_63_55;2.A_64_56;2.A_65_57;2.A_75_67;2.A_76_68;2.A_77_69;2.A_78_70;2.A_113_105;2.A_117_109;2.A_118_110;2.A_121_113 15.0 1.22 18.0 1.11 23.0 ['O11,C1', 'O12,C1', 'O31,C3', 'O32,C3'] ['7201', '7199', '9832', '9831'] ['1.22', '1.30', '1.22', '1.30'] ['0.03', '0.03', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['2.31', '-2.61', '2.76', '-2.53'] ['1.29', '1.22', '1.31', '1.22'] ['O12,C1,CA1', 'O31,C3,CA3', 'O32,C3,CA3'] ['639', '303', '303'] ['113.38', '122.68', '112.74'] ['3.41', '4.04', '3.47'] ['0.17', '0.43', '0.34'] ['2.20', '-2.46', '3.10'] ['120.86', '112.73', '123.52'] Pass GSH -1813785 211 7EBT__I__GSH 0.972 0.059 18.92 1.0 20.0 1.0 B 301.0 I 2.0 . True 0.054;0.075;0.068;0.058;0.051;0.087;0.075;0.086;0.066;0.083;0.063;0.068;0.071;0.07;0.055;0.069;0.075;0.103;0.079;0.09;0.082;0.065;0.056;0.079;0.053;0.077;0.061;0.077;0.073;0.062;0.055;0.053;0.073;0.076;0.102;0.076;0.055;0.07;0.105 -0.765;-0.424;-0.402;-0.623;-0.777;0.03;-0.552;0.0;-0.601;-0.178;-0.515;-0.63;-0.327;-0.429;-1.021;-0.396;-0.179;0.511;-0.159;0.12;-0.208;-0.445;-0.73;-0.181;-0.712;-0.13;-0.867;-0.361;-0.479;-0.582;-0.716;-0.718;-0.263;-0.508;-0.246;-0.225;-0.596;-0.326;0.485 0.973;0.95;0.962;0.965;0.978;0.962;0.965;0.959;0.964;0.939;0.978;0.974;0.971;0.972;0.984;0.959;0.968;0.928;0.959;0.972;0.966;0.969;0.978;0.973;0.985;0.978;0.976;0.969;0.967;0.981;0.981;0.971;0.964;0.946;0.948;0.978;0.984;0.954;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.00755;17.47193;20.25897;19.37556;19.80277;26.93124;25.49522;25.11454;18.41143;16.4445;16.94443;19.10349;23.01075;22.20056;29.70367;32.10466;18.04314;17.35414;15.58332;17.14754;19.29846;23.1434;16.38176;16.39915;16.01279;15.34897;17.06741;19.43346;16.18422;15.61621;13.61837;15.28695;15.40387;15.09786;18.80093;16.36116;14.46516;17.1033;13.86873;15.89815;16.00604;17.03993;17.67163;14.79882;15.39404;14.67312;15.58869;15.64043;15.45551;16.33885;16.21791;16.16671;16.53253;19.14913;14.58183;13.37716;15.30676;17.24669;14.71603;16.47081;15.3552;17.44185;16.58021;21.19977;18.76827;17.72424;16.47685;16.5869;20.47184;19.19583;17.28517;19.07639;19.93128;20.2745;22.91965;25.02753;14.0841;15.06344;16.55827;15.04135;15.44642;16.33173;18.38818;17.11281;17.12;19.83851;16.16554;16.85512;14.15789;16.32178;16.8485;18.88091;21.609;21.72671;16.32906;16.49831;16.94715;15.74421;16.86261;14.01237;17.05132;16.24197;16.82476;14.45388;16.55202;15.75759;15.4352;14.09143;15.48581;14.39898;13.97402;16.83928;16.23356;14.97426;15.93214;14.38431;15.61844;17.0345;16.42622;16.5553;20.62528;14.94888;15.67836;16.90629;17.1961;16.37933;19.31837;21.86934;23.13159;27.23789;26.137;16.33277;14.99937;12.98105;15.51868;16.98858;12.93193;14.0631;16.63048;15.04636;15.20676;16.85012;15.61735;14.52964;11.93163;12.96704;15.80934;14.07867;15.11798;12.33225;12.42039;11.92002;12.81273;15.58693;13.89317;14.83265;12.98657;12.93749;13.9867;15.1505;14.87388;16.55669;13.33465;15.98566;17.63541;12.45133;13.00428;13.68377;13.78089;12.95884;14.06679;15.60684;13.19185;12.50737;12.19339;13.04698;14.13597;15.44201;14.27238;15.15311;12.94887;13.52939;13.14209;14.83318;14.39542;14.05763;12.82697;14.17677;14.2058;15.26338;13.47941;12.87711;13.9349;14.48298;12.53792;13.54328;13.39141;14.80572;14.62206;13.95509;15.03649;12.07896;14.47303;18.54336;14.77005;14.43016;14.61942;17.74333;16.17882;13.10645;13.6776;17.21066;16.21052;13.3156;15.19781;16.35304;15.37141;14.53265;14.46164;13.40004;13.36455;11.52599;14.72158;17.20121;15.27636;12.74868;11.94808;13.5677;13.1126;11.71412;13.46473;15.66765;15.18708;13.15327;12.10018;14.9051;17.27759;13.03025;13.84595;14.24628;14.84218;12.3227;14.09294;15.70444;20.28234;15.04993;13.70088;14.21761;13.97227;15.4925;13.91848;16.08064;16.62168;16.04732;17.25556;18.05415;17.19532;14.78218;15.65399;20.38443;18.50204;16.11015;17.78532;24.00931;24.61391;19.15083;15.89823;17.14725;19.83057;20.29725;18.19157;21.63367;28.38011;31.01407;33.92505;14.22145;15.26948;14.79789;14.50326;13.18552;14.12603;15.35742;14.43132;15.25338;16.63413;15.4892;15.8033;17.55143;14.91136;17.56803;19.02733;19.87337;20.17794;17.36233;22.41897;23.17502;28.08843;27.63556;29.81252;23.77772;31.20721;26.52083;29.07325 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;C;.;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;8;7;8;9 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;7;6;7;8 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;7;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_B:ASP.16-.;7EBT_B:ILE.18-.;7EBT_B:SER.19-.;7EBT_B:PRO.20-.;7EBT_B:PRO.21-.;7EBT_B:VAL.22-.;7EBT_B:ARG.23-.;7EBT_B:VAL.25-.;7EBT_B:VAL.43-.;7EBT_B:LEU.45-.;7EBT_B:HIS.50-.;7EBT_B:LEU.51-.;7EBT_B:PHE.55-.;7EBT_B:ASN.59-.;7EBT_B:LEU.61-.;7EBT_B:HIS.62-.;7EBT_B:ALA.63-.;7EBT_B:VAL.64-.;7EBT_B:PRO.65-.;7EBT_B:VAL.66-.;7EBT_B:LEU.74-.;7EBT_B:THR.75-.;7EBT_B:ASP.76-.;7EBT_B:SER.77-.;7EBT_B:HIS.78-.;7EBT_B:ALA.79-.;7EBT_B:ILE.80-.;7EBT_B:ILE.81-.;7EBT_B:LEU.109-.;7EBT_B:ASN.112-.;7EBT_B:ASN.113-.;7EBT_B:ALA.114-.;7EBT_B:PHE.117-.;7EBT_B:GLN.118-.;7EBT_B:GLU.120-.;7EBT_B:PRO.171-.;7EBT_B:CYS.175-.;7EBT_B:THR.178-.;7EBT_B:LEU.217-. 0.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 13.8007;13.45702;16.61345;15.69033;15.80966;14.81856;15.20705;18.93838;20.56925;16.05239;14.2805;17.47867;14.45325;16.71327;21.79427;23.04347;21.76018;26.66524;25.20543;36.12794 13.800700187683105;13.457019805908203;16.61345100402832;15.690330505371094;15.809659957885742;14.818560600280762;15.207049369812012;18.938379287719727;20.569250106811523;16.05238914489746;14.280499458312988;17.478670120239258;14.45324993133545;16.713272094726562;21.79427146911621;23.043472290039062;21.76017951965332;26.665239334106445;25.20543098449707;36.12793731689453 14.905099868774414;15.10792064666748;14.873640060424805;14.837680339813232;14.83318042755127;15.442008972167969;15.654385566711426;16.08064079284668;16.626081466674805;16.39914894104004;16.850116729736328;17.011539459228516;16.947434425354004;17.108055114746094;17.06740951538086;17.19610023498535;17.112810134887695;17.478670120239258;17.478670120239258;18.634543418884277 False 20.0 20.0 0.0 0.3541805744171142 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_I 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__2__1.B__1.I 7ebt 2 artifact 22 12 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.I B 2 7ebt__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -15.80065;29.223300000000002;-5.107700000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 12 1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_117_type:hydrophobic_contacts;1.B_62_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.S B 4 1.B_117_112;1.B_77_72;1.B_21_16;1.B_76_71;1.B_78_73;1.B_64_59;1.B_50_45;1.B_62_57;1.B_113_108 1.B_19_14;1.B_20_15;1.B_21_16;1.B_22_17;1.B_45_40;1.B_50_45;1.B_51_46;1.B_61_56;1.B_62_57;1.B_63_58;1.B_64_59;1.B_65_60;1.B_75_70;1.B_76_71;1.B_77_72;1.B_78_73;1.B_113_108;1.B_117_112;1.B_118_113;2.B_110_105;2.B_114_109;2.B_115_110 15.0 0.95 18.0 0.69 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.75', '-2.64'] ['1.30', '1.21'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.06'] ['2.16'] ['120.75'] Pass GSH -1813788 214 7EBT__I__GSH 0.972 0.059 18.92 1.0 20.0 1.0 B 301.0 I 2.0 . True 0.054;0.075;0.068;0.058;0.051;0.087;0.075;0.086;0.066;0.083;0.063;0.068;0.071;0.07;0.055;0.069;0.075;0.103;0.079;0.09;0.082;0.065;0.056;0.079;0.053;0.077;0.061;0.077;0.073;0.062;0.055;0.053;0.073;0.076;0.102;0.076;0.055;0.07;0.105 -0.765;-0.424;-0.402;-0.623;-0.777;0.03;-0.552;0.0;-0.601;-0.178;-0.515;-0.63;-0.327;-0.429;-1.021;-0.396;-0.179;0.511;-0.159;0.12;-0.208;-0.445;-0.73;-0.181;-0.712;-0.13;-0.867;-0.361;-0.479;-0.582;-0.716;-0.718;-0.263;-0.508;-0.246;-0.225;-0.596;-0.326;0.485 0.973;0.95;0.962;0.965;0.978;0.962;0.965;0.959;0.964;0.939;0.978;0.974;0.971;0.972;0.984;0.959;0.968;0.928;0.959;0.972;0.966;0.969;0.978;0.973;0.985;0.978;0.976;0.969;0.967;0.981;0.981;0.971;0.964;0.946;0.948;0.978;0.984;0.954;0.923 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.00755;17.47193;20.25897;19.37556;19.80277;26.93124;25.49522;25.11454;18.41143;16.4445;16.94443;19.10349;23.01075;22.20056;29.70367;32.10466;18.04314;17.35414;15.58332;17.14754;19.29846;23.1434;16.38176;16.39915;16.01279;15.34897;17.06741;19.43346;16.18422;15.61621;13.61837;15.28695;15.40387;15.09786;18.80093;16.36116;14.46516;17.1033;13.86873;15.89815;16.00604;17.03993;17.67163;14.79882;15.39404;14.67312;15.58869;15.64043;15.45551;16.33885;16.21791;16.16671;16.53253;19.14913;14.58183;13.37716;15.30676;17.24669;14.71603;16.47081;15.3552;17.44185;16.58021;21.19977;18.76827;17.72424;16.47685;16.5869;20.47184;19.19583;17.28517;19.07639;19.93128;20.2745;22.91965;25.02753;14.0841;15.06344;16.55827;15.04135;15.44642;16.33173;18.38818;17.11281;17.12;19.83851;16.16554;16.85512;14.15789;16.32178;16.8485;18.88091;21.609;21.72671;16.32906;16.49831;16.94715;15.74421;16.86261;14.01237;17.05132;16.24197;16.82476;14.45388;16.55202;15.75759;15.4352;14.09143;15.48581;14.39898;13.97402;16.83928;16.23356;14.97426;15.93214;14.38431;15.61844;17.0345;16.42622;16.5553;20.62528;14.94888;15.67836;16.90629;17.1961;16.37933;19.31837;21.86934;23.13159;27.23789;26.137;16.33277;14.99937;12.98105;15.51868;16.98858;12.93193;14.0631;16.63048;15.04636;15.20676;16.85012;15.61735;14.52964;11.93163;12.96704;15.80934;14.07867;15.11798;12.33225;12.42039;11.92002;12.81273;15.58693;13.89317;14.83265;12.98657;12.93749;13.9867;15.1505;14.87388;16.55669;13.33465;15.98566;17.63541;12.45133;13.00428;13.68377;13.78089;12.95884;14.06679;15.60684;13.19185;12.50737;12.19339;13.04698;14.13597;15.44201;14.27238;15.15311;12.94887;13.52939;13.14209;14.83318;14.39542;14.05763;12.82697;14.17677;14.2058;15.26338;13.47941;12.87711;13.9349;14.48298;12.53792;13.54328;13.39141;14.80572;14.62206;13.95509;15.03649;12.07896;14.47303;18.54336;14.77005;14.43016;14.61942;17.74333;16.17882;13.10645;13.6776;17.21066;16.21052;13.3156;15.19781;16.35304;15.37141;14.53265;14.46164;13.40004;13.36455;11.52599;14.72158;17.20121;15.27636;12.74868;11.94808;13.5677;13.1126;11.71412;13.46473;15.66765;15.18708;13.15327;12.10018;14.9051;17.27759;13.03025;13.84595;14.24628;14.84218;12.3227;14.09294;15.70444;20.28234;15.04993;13.70088;14.21761;13.97227;15.4925;13.91848;16.08064;16.62168;16.04732;17.25556;18.05415;17.19532;14.78218;15.65399;20.38443;18.50204;16.11015;17.78532;24.00931;24.61391;19.15083;15.89823;17.14725;19.83057;20.29725;18.19157;21.63367;28.38011;31.01407;33.92505;14.22145;15.26948;14.79789;14.50326;13.18552;14.12603;15.35742;14.43132;15.25338;16.63413;15.4892;15.8033;17.55143;14.91136;17.56803;19.02733;19.87337;20.17794;17.36233;22.41897;23.17502;28.08843;27.63556;29.81252;23.77772;31.20721;26.52083;29.07325 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;C;.;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;8;7;8;9 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;7;6;7;8 8;8;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;7;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_B:ASP.16-.;7EBT_B:ILE.18-.;7EBT_B:SER.19-.;7EBT_B:PRO.20-.;7EBT_B:PRO.21-.;7EBT_B:VAL.22-.;7EBT_B:ARG.23-.;7EBT_B:VAL.25-.;7EBT_B:VAL.43-.;7EBT_B:LEU.45-.;7EBT_B:HIS.50-.;7EBT_B:LEU.51-.;7EBT_B:PHE.55-.;7EBT_B:ASN.59-.;7EBT_B:LEU.61-.;7EBT_B:HIS.62-.;7EBT_B:ALA.63-.;7EBT_B:VAL.64-.;7EBT_B:PRO.65-.;7EBT_B:VAL.66-.;7EBT_B:LEU.74-.;7EBT_B:THR.75-.;7EBT_B:ASP.76-.;7EBT_B:SER.77-.;7EBT_B:HIS.78-.;7EBT_B:ALA.79-.;7EBT_B:ILE.80-.;7EBT_B:ILE.81-.;7EBT_B:LEU.109-.;7EBT_B:ASN.112-.;7EBT_B:ASN.113-.;7EBT_B:ALA.114-.;7EBT_B:PHE.117-.;7EBT_B:GLN.118-.;7EBT_B:GLU.120-.;7EBT_B:PRO.171-.;7EBT_B:CYS.175-.;7EBT_B:THR.178-.;7EBT_B:LEU.217-. 0.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 13.8007;13.45702;16.61345;15.69033;15.80966;14.81856;15.20705;18.93838;20.56925;16.05239;14.2805;17.47867;14.45325;16.71327;21.79427;23.04347;21.76018;26.66524;25.20543;36.12794 13.800700187683105;13.457019805908203;16.61345100402832;15.690330505371094;15.809659957885742;14.818560600280762;15.207049369812012;18.938379287719727;20.569250106811523;16.05238914489746;14.280499458312988;17.478670120239258;14.45324993133545;16.713272094726562;21.79427146911621;23.043472290039062;21.76017951965332;26.665239334106445;25.20543098449707;36.12793731689453 14.905099868774414;15.10792064666748;14.873640060424805;14.837680339813232;14.83318042755127;15.442008972167969;15.654385566711426;16.08064079284668;16.626081466674805;16.39914894104004;16.850116729736328;17.011539459228516;16.947434425354004;17.108055114746094;17.06740951538086;17.19610023498535;17.112810134887695;17.478670120239258;17.478670120239258;18.634543418884277 False 20.0 20.0 0.0 0.3541805744171142 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_I 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__2__2.B__2.I 7ebt 2 artifact 22 11 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.I B 2 7ebt__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 -29.223300000000002;15.80065;5.107700000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 11 2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_21_type:hydrophobic_contacts;2.B_117_type:hydrophobic_contacts;2.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.S B 4 2.B_78_73;2.B_62_57;2.B_117_112;2.B_21_16;2.B_76_71;2.B_50_45;2.B_77_72;2.B_113_108;2.B_64_59 1.B_110_105;1.B_114_109;1.B_115_110;2.B_19_14;2.B_20_15;2.B_21_16;2.B_22_17;2.B_45_40;2.B_50_45;2.B_51_46;2.B_61_56;2.B_62_57;2.B_63_58;2.B_64_59;2.B_65_60;2.B_75_70;2.B_76_71;2.B_77_72;2.B_78_73;2.B_113_108;2.B_117_112;2.B_118_113 15.0 0.95 18.0 0.69 23.0 ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.75', '-2.64'] ['1.30', '1.21'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.06'] ['2.16'] ['120.75'] Pass GSH -1813791 217 7EBT__L__GSH 0.976 0.063 18.53 1.0 20.0 1.0 C 301.0 L 2.0 . True 0.051;0.07;0.06;0.079;0.063;0.068;0.075;0.071;0.098;0.078;0.079;0.077;0.083;0.07;0.071;0.078;0.071;0.076;0.067;0.078;0.064;0.053;0.069;0.071;0.064;0.066;0.101;0.069;0.07;0.058;0.048;0.051;0.066;0.1;0.129;0.058;0.052;0.069 -0.818;-0.582;-0.562;-0.159;-0.512;-0.541;-0.552;-0.45;0.36;-0.328;-0.199;-0.358;0.054;-0.429;-0.539;-0.219;-0.277;-0.3;-0.424;-0.24;-0.75;-0.731;-0.501;-0.341;-0.495;-0.4;0.399;-0.614;-0.569;-0.659;-0.851;-0.767;-0.486;-0.277;0.382;-0.623;-0.691;-0.35 0.976;0.963;0.966;0.962;0.976;0.973;0.97;0.968;0.959;0.953;0.93;0.951;0.955;0.967;0.966;0.927;0.948;0.965;0.972;0.969;0.972;0.985;0.97;0.971;0.962;0.97;0.962;0.977;0.966;0.976;0.982;0.983;0.964;0.953;0.89;0.984;0.992;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.38726;19.2019;19.08777;16.88121;15.44903;17.90937;20.85889;20.44611;17.12992;17.62602;20.74224;18.40529;26.98273;33.1923;22.4649;18.01699;18.26716;16.29954;13.48916;17.2747;20.44907;15.46803;13.73912;12.45885;13.5525;14.85061;17.75828;15.4959;13.02297;13.73599;11.9628;13.51565;13.32262;18.07347;15.98608;13.1295;13.68987;13.50949;14.1756;12.67572;14.45722;15.1075;13.60736;12.97658;13.64099;14.59759;13.47329;14.03888;13.30725;14.46285;11.6954;14.79755;13.62763;12.03385;12.99558;14.5314;15.773;13.29539;13.91045;14.79724;17.8532;17.23432;21.99356;20.42838;17.43142;16.83516;20.47704;18.73169;17.92611;21.60007;20.26593;21.22256;18.57605;19.92202;22.73035;17.69887;17.14328;16.5359;18.28326;17.60381;17.60781;19.12989;19.08547;17.11183;21.19595;18.20284;19.83626;17.29492;22.97822;21.9204;20.35873;27.56997;20.91366;18.77619;20.87128;21.93375;19.83778;21.446;13.9937;20.99731;20.29265;19.19101;17.73171;16.8679;19.50372;17.27486;17.8075;18.2368;16.36964;17.32905;16.61636;18.31994;16.56374;18.90538;16.64399;19.48036;18.11327;17.10308;17.80431;20.72019;17.14634;17.5773;18.65372;19.33614;17.65792;19.7718;21.73659;22.50907;24.35582;28.24694;15.5397;13.8262;13.72342;14.96545;16.22932;14.60207;12.19182;13.17759;13.31384;15.06403;15.39858;15.50437;12.06824;12.87874;15.18144;14.07002;13.70065;13.87932;12.34603;13.35643;15.39186;15.96317;15.50234;14.35962;17.29008;14.00799;14.23864;11.80756;11.86063;14.93493;12.22162;13.21565;14.85666;14.01045;11.8349;12.33242;12.02672;15.38606;13.74755;12.96516;15.29631;11.82774;11.99103;12.64438;11.75035;12.678;13.53852;14.11883;13.30714;11.93943;12.94349;12.67269;13.57908;13.12548;13.00681;13.45118;10.88407;11.45286;13.15879;11.79808;12.96606;13.99044;12.63223;12.60621;12.11667;13.02269;12.7873;14.43564;14.95988;11.73367;12.77883;13.50958;13.73696;15.39054;12.86261;12.6404;14.36931;14.64848;13.37471;12.51094;16.58386;15.73094;12.53051;14.65629;16.48417;13.85787;11.7814;12.16975;12.12424;11.66992;12.35633;13.1116;14.43306;12.86285;11.49226;10.44846;11.09576;12.48304;11.8043;13.25646;14.9181;13.69283;11.53126;12.62582;12.82426;15.35331;12.04041;10.50806;13.66214;14.07782;10.98689;12.3247;13.70956;16.00274;13.87065;13.42441;12.11969;12.58349;14.10828;12.68461;14.25683;13.91236;17.28306;16.96024;20.67689;16.6915;15.05204;16.53414;20.23098;19.77247;18.40968;17.897;23.91988;28.96262;25.73846;22.29276;23.05432;29.23145;29.34184;23.99309;32.75051;35.9864;37.20344;37.98059;41.84527;36.19476;11.76192;12.76593;11.90566;13.3297;13.13103;13.4208;14.45685;12.5991;13.30619;13.76988;14.10462;14.06169;15.92074;15.15866;17.53369;17.0708;18.94633;18.01568;17.07884;19.67643 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;A;B;.;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;12;8;7;8 8;7;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;11;7;6;7 8;7;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;11;7;6;7 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_C:ASP.16-.;7EBT_C:ILE.18-.;7EBT_C:SER.19-.;7EBT_C:PRO.20-.;7EBT_C:PRO.21-.;7EBT_C:VAL.22-.;7EBT_C:ARG.23-.;7EBT_C:VAL.25-.;7EBT_C:VAL.43-.;7EBT_C:LEU.45-.;7EBT_C:HIS.50-.;7EBT_C:LEU.51-.;7EBT_C:PHE.55-.;7EBT_C:ASN.59-.;7EBT_C:LEU.61-.;7EBT_C:HIS.62-.;7EBT_C:ALA.63-.;7EBT_C:VAL.64-.;7EBT_C:PRO.65-.;7EBT_C:VAL.66-.;7EBT_C:LEU.74-.;7EBT_C:THR.75-.;7EBT_C:ASP.76-.;7EBT_C:SER.77-.;7EBT_C:HIS.78-.;7EBT_C:ALA.79-.;7EBT_C:ILE.80-.;7EBT_C:ILE.81-.;7EBT_C:LEU.109-.;7EBT_C:ASN.112-.;7EBT_C:ASN.113-.;7EBT_C:ALA.114-.;7EBT_C:PHE.117-.;7EBT_C:GLU.120-.;7EBT_C:ARG.125-.;7EBT_C:PRO.171-.;7EBT_C:CYS.175-.;7EBT_C:THR.178-. 0.0 0.0 2.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 14.01769;13.57567;12.91855;14.91638;14.1136;12.99855;13.23048;14.74422;16.77708;14.8529;17.08893;16.34916;17.85666;17.18702;21.7365;20.09715;22.87367;31.27773;38.04025;25.9543 14.01768970489502;13.575669288635254;12.918549537658691;14.916379928588867;14.113600730895996;12.998549461364746;13.23047924041748;14.744219779968262;16.777080535888672;14.852900505065918;17.088930130004883;16.349159240722656;17.856658935546875;17.18701934814453;21.736501693725586;20.097148895263672;22.87367057800293;31.27773094177246;38.04024887084961;25.95429801940918 13.451180458068848;13.895840167999268;13.692830085754395;13.371710300445557;13.70064926147461;14.187829971313477;14.916379928588867;15.53969955444336;17.151695251464844;15.986079216003418;16.920723915100098;17.632863998413086;17.230859756469727;16.881208419799805;16.670930862426758;18.113271713256836;18.3199405670166;19.233015060424805;19.771799087524414;19.233015060424805 False 20.0 20.0 0.0 0.3513860702514648 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_L 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__3__1.C__1.L 7ebt 3 artifact 23 13 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.L C 2 7ebt__3__1.L 1 L GSH SMALLMOLECULE cofactor 11 8.710550000000001;23.311250000000005;-33.721849999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 13 1.C_62_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_117_type:hydrophobic_contacts;1.C_21_type:hydrophobic_contacts;1.C_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.T C 4 1.C_117_111;1.C_77_71;1.C_21_15;1.C_76_70;1.C_75_69;1.C_78_72;1.C_64_58;1.C_50_44;1.C_62_56;1.C_113_107 1.C_19_13;1.C_20_14;1.C_21_15;1.C_45_39;1.C_50_44;1.C_51_45;1.C_61_55;1.C_62_56;1.C_63_57;1.C_64_58;1.C_65_59;1.C_75_69;1.C_76_70;1.C_77_71;1.C_78_72;1.C_113_107;1.C_117_111;1.C_118_112;1.C_121_115;1.C_125_119;2.D_110_105;2.D_114_109;2.D_115_110 15.0 0.92 18.0 0.92 23.0 ['O31,C3', 'O32,C3'] ['9832', '9831'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.79', '-2.60'] ['1.31', '1.22'] ['O31,C3,CA3', 'O32,C3,CA3'] ['303', '303'] ['122.68', '112.74'] ['4.04', '3.47'] ['0.37', '0.11'] ['-2.69', '3.23'] ['111.81', '123.98'] Pass GSH -1813792 218 7EBT__M__GSH 0.967 0.074 17.97 1.0 20.0 1.0 D 301.0 M 2.0 . True 0.063;0.079;0.06;0.071;0.058;0.065;0.066;0.062;0.081;0.066;0.057;0.07;0.067;0.061;0.06;0.075;0.065;0.056;0.075;0.06;0.069;0.063;0.059;0.07;0.054;0.066;0.068;0.089;0.067;0.065;0.063;0.056;0.053;0.062;0.07;0.078;0.072;0.196;0.053;0.057;0.063;0.059 -0.607;-0.297;-0.562;-0.336;-0.623;-0.631;-0.708;-0.721;-0.15;-0.69;-0.633;-0.569;-0.454;-0.602;-0.578;-0.419;-0.475;-0.645;-0.33;-0.578;-0.511;-0.78;-0.588;-0.483;-0.683;-0.456;-0.35;0.019;-0.677;-0.72;-0.563;-0.697;-0.718;-0.613;-0.613;-0.618;-0.381;1.542;-0.733;-0.533;-0.493;-0.901 0.96;0.962;0.978;0.966;0.977;0.972;0.971;0.979;0.946;0.97;0.974;0.956;0.948;0.976;0.983;0.968;0.952;0.977;0.951;0.973;0.977;0.981;0.977;0.962;0.986;0.979;0.966;0.963;0.978;0.97;0.979;0.979;0.977;0.974;0.948;0.967;0.967;0.88;0.982;0.992;0.968;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.72508;14.70857;17.67893;16.54988;15.96087;21.54857;19.79589;20.1513;14.63342;15.88489;15.12199;17.29505;18.57528;19.03476;21.5815;26.60906;15.79467;16.83891;13.67623;13.85418;16.12043;16.39166;12.95656;13.11776;13.01896;14.56135;17.00826;19.70941;16.79557;12.74203;13.36997;12.7449;14.9063;13.52323;17.28744;15.2531;11.84747;12.91046;14.01776;14.07115;12.48375;14.18217;14.76769;12.81978;10.85809;13.70393;14.59703;11.89712;13.39676;14.01022;14.15329;14.34509;14.01913;14.66515;11.61307;14.59076;13.69688;13.89657;10.54653;14.31409;12.9892;16.04492;16.27381;17.65558;17.75162;18.79267;18.5492;18.15522;16.05673;16.76423;17.73579;18.90402;15.98302;20.63916;20.35984;19.34682;16.78853;18.08416;16.84569;16.58744;15.84204;15.8978;15.9072;19.4944;16.38591;18.24113;15.41249;16.62115;20.5173;22.63545;16.61042;20.12298;24.07912;22.2969;17.78629;16.51526;17.90399;16.2226;16.74291;16.40198;17.14076;16.60958;16.39369;15.40341;16.25234;15.12022;14.21346;15.36724;15.04589;15.22594;14.6035;14.67746;13.51547;15.83225;16.98732;16.33379;15.8234;17.13887;18.54635;16.97469;13.54038;14.18682;13.82748;14.79879;15.11896;14.27117;15.76129;16.90714;14.12772;14.40453;16.70385;16.82685;16.51389;19.93463;17.25779;22.12599;21.46359;23.71294;14.3729;15.07856;12.10574;13.1418;14.12159;12.8234;11.81458;12.44362;14.02979;13.42083;15.64481;14.91598;11.49732;11.61061;11.80224;14.37563;12.50243;12.17066;12.55653;12.32075;12.75844;12.99615;14.41217;13.036;16.29347;13.01437;11.93472;13.37788;12.93682;13.67554;14.34719;12.73154;14.9513;14.54628;12.99509;11.48933;11.6115;13.53478;11.48215;13.55017;13.46851;12.15381;12.32183;12.7681;12.51498;11.65093;14.53518;15.01976;13.44855;11.92256;11.12266;11.85847;12.97586;12.20819;13.37124;10.57137;10.62276;12.3137;12.87015;12.62814;11.33527;12.51008;12.38087;13.21775;12.19939;11.99594;12.49139;12.85445;13.65305;13.64753;11.43652;13.25878;12.56342;13.9228;12.54283;14.75642;14.94759;15.32771;12.32303;12.09963;13.94741;12.93938;11.62959;12.34023;13.8307;14.90184;11.14685;11.8199;11.17759;11.37311;11.27034;10.75125;13.26506;11.17756;11.59494;11.08;10.49696;11.37053;11.35732;12.59482;14.75634;13.4236;11.01897;13.90126;11.11084;15.05873;12.28443;10.90454;13.2398;13.84857;10.82475;11.40663;13.53597;17.8426;13.66992;12.28789;13.76985;13.55674;14.18806;14.19522;14.92036;15.70478;17.15617;16.59493;16.73757;13.7828;14.05484;15.84701;19.40095;18.05566;15.66059;17.6731;21.01984;24.29535;19.09211;16.28225;15.96059;19.91936;19.0459;19.46829;20.73474;25.59939;28.01272;25.85799;21.29958;26.62439;28.73253;28.06964;25.0195;25.69236;27.55849;27.42212;29.56449;28.35074;29.33318;31.52994;29.14783;37.52155;47.31443;45.03377;43.22033;41.57361;48.31204;14.00787;12.09341;11.96035;11.80105;12.89218;12.86748;13.44841;11.74782;14.33833;15.34305;14.858;14.81645;15.91831;16.90485;16.75701;17.39199;21.51211;16.53372;16.66349;16.74983;22.32256;20.47616;24.38952;25.78317;19.46387;23.33497;23.79099;24.26329 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;C;.;.;.;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;8;7;8;9 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;7;6;7;8 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;7;6;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBT_D:ASP.16-.;7EBT_D:ILE.18-.;7EBT_D:SER.19-.;7EBT_D:PRO.20-.;7EBT_D:PRO.21-.;7EBT_D:VAL.22-.;7EBT_D:ARG.23-.;7EBT_D:VAL.25-.;7EBT_D:VAL.43-.;7EBT_D:LEU.45-.;7EBT_D:HIS.50-.;7EBT_D:LEU.51-.;7EBT_D:PHE.55-.;7EBT_D:ASN.59-.;7EBT_D:PRO.60-.;7EBT_D:LEU.61-.;7EBT_D:HIS.62-.;7EBT_D:ALA.63-.;7EBT_D:VAL.64-.;7EBT_D:PRO.65-.;7EBT_D:VAL.66-.;7EBT_D:LEU.74-.;7EBT_D:THR.75-.;7EBT_D:ASP.76-.;7EBT_D:SER.77-.;7EBT_D:HIS.78-.;7EBT_D:ALA.79-.;7EBT_D:ILE.80-.;7EBT_D:ILE.81-.;7EBT_D:LEU.109-.;7EBT_D:ASN.112-.;7EBT_D:ASN.113-.;7EBT_D:ALA.114-.;7EBT_D:PHE.117-.;7EBT_D:GLN.118-.;7EBT_D:GLU.120-.;7EBT_D:MET.124-.;7EBT_D:ARG.125-.;7EBT_D:PRO.171-.;7EBT_D:CYS.175-.;7EBT_D:THR.178-.;7EBT_D:LEU.217-. 0.0 0.0 2.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 13.86558;12.18379;14.28769;11.95278;15.0789;13.84937;14.38216;14.01395;16.34027;13.85146;15.93026;15.95611;16.62128;15.84482;20.8979;19.91118;23.17409;28.35672;25.44398;37.51029 13.865580558776855;12.18379020690918;14.287689208984375;11.952779769897461;15.078900337219238;13.849370002746582;14.382160186767578;14.01395034790039;16.34027099609375;13.851460456848145;15.930259704589844;15.956109046936035;16.621280670166016;15.844820022583008;20.897899627685547;19.911178588867188;23.174089431762695;28.356718063354492;25.443981170654297;37.51028823852539 13.545759677886963;13.848569869995117;13.397420406341553;13.420829772949219;13.167755126953125;14.154825687408447;14.271169662475586;14.915980339050293;15.94318437576294;14.920360565185547;15.844820022583008;15.983019828796387;15.956109046936035;15.90719985961914;15.907574653625488;16.608105659484863;16.61042022705078;16.764230728149414;16.82684898376465;17.749460220336914 False 20.0 20.0 0.0 0.3816423416137695 2.514354944229126 1.51 0.2075 0.1855 2.33 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.94 1.81 7847.0 1.0124662015007422 23.75857684444947 20.72883987426757 1.51 1.51 ? 7EBT True 0.0219999999999999 False True 7EBT_GSH_M 7ebt 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.51 7ebt__3__2.D__2.M 7ebt 3 artifact 24 10 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.M D 2 7ebt__3__2.M 2 M GSH SMALLMOLECULE cofactor 11 22.439750000000004;14.477349999999998;-47.68755 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 10 2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_117_type:hydrophobic_contacts;2.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.U D 4 2.D_78_73;2.D_62_57;2.D_117_112;2.D_76_71;2.D_50_45;2.D_77_72;2.D_113_108;2.D_64_59 1.C_110_104;1.C_114_108;1.C_115_109;2.D_18_13;2.D_19_14;2.D_20_15;2.D_21_16;2.D_45_40;2.D_50_45;2.D_51_46;2.D_61_56;2.D_62_57;2.D_63_58;2.D_64_59;2.D_65_60;2.D_75_70;2.D_76_71;2.D_77_72;2.D_78_73;2.D_113_108;2.D_117_112;2.D_118_113;2.D_120_115;2.D_121_116 15.0 0.9 18.0 0.68 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.64'] ['18.13'] ['0.03'] ['4.86'] ['132.09'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['2.67', '-2.58'] ['1.30', '1.22'] ['O11,C1,CA1', 'O12,C1,CA1'] ['639', '639'] ['122.14', '113.38'] ['3.53', '3.41'] ['0.05', '0.02'] ['-2.24', '2.15'] ['114.24', '120.72'] Pass GSH -1816366 16 2VCV__Q__GSH 0.898 0.145 27.69 1.0 20.0 1.0 A 1223.0 Q 2.0 . True 0.109;0.175;0.093;0.07;0.078;0.083;0.105;0.134;0.169;0.179;0.089;0.089;0.103;0.09;0.068;0.071;0.076;0.108;0.075;0.077;0.077;0.13;0.071;0.074;0.098;0.084;0.177;0.116;0.135;0.244;0.189;0.11;0.066;0.082;0.072;0.091;0.079;0.092;0.089;0.09;0.089;0.158 0.14;1.622;-0.598;-0.573;-0.83;-0.509;-0.16;0.502;1.271;0.734;-0.519;-0.374;-0.396;-0.598;-0.893;-0.642;-0.648;-0.094;-0.738;-0.8;-0.558;-0.025;-0.631;-0.868;-0.612;-0.631;1.527;0.091;0.694;1.74;1.947;-0.334;-0.846;-0.838;-0.537;-0.224;-0.636;-0.452;-0.831;-0.644;-0.319;nan 0.921;0.862;0.941;0.975;0.945;0.972;0.941;0.884;0.9;0.837;0.955;0.959;0.933;0.932;0.981;0.964;0.967;0.933;0.966;0.956;0.962;0.883;0.982;0.966;0.91;0.953;0.856;0.9;0.867;0.822;0.729;0.936;0.974;0.96;0.976;0.947;0.955;0.942;0.928;0.919;0.952;0.801 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.55;18.51;19.19;19.83;17.57;16.96;15.34;15.05;16.98;15.06;14.95;16.27;20.14;20.42;20.17;19.83;21.22;22.8;23.4;23.69;23.94;24.47;24.08;14.24;13.42;12.81;12.31;13.75;12.95;13.45;14.35;15.34;15.01;17.12;12.28;12.02;11.82;11.38;11.71;11.62;11.84;11.33;11.9;12.65;14.53;15.36;15.4;13.4;15.63;11.87;11.71;11.67;11.82;11.73;12.18;14.29;13.5;9.46;9.44;9.83;9.91;9.29;8.18;8.97;11.12;23.92;24.18;24.61;24.67;24.03;23.61;24.37;22.51;27.46;27.5;27.47;27.68;27.45;27.5;27.5;27.13;30.28;30.86;30.88;31.02;31.17;32.17;34.69;35.59;36.53;37.04;36.51;20.43;18.63;17.6;17.4;18.32;17.1;16.14;14.14;15.53;15.55;15.67;15.59;15.05;16.01;14.96;16.12;14.79;15.83;15.53;16.45;17.55;16.9;16.81;17.88;20.2;19.86;21.12;23.27;16.09;15.57;15.04;14.5;15.66;16.77;19.03;20.15;19.29;14.65;14.15;13.98;13.8;14.48;12.91;14.42;13.89;14.14;14.26;14.66;14.41;13.74;13.44;14.89;15.07;15.04;14.74;15.54;15.5;17.09;14.78;16.05;15.09;14.88;14.14;15.07;15.39;16.35;14.75;14.7;13.92;13.93;13.91;13.88;14.24;13.41;12.7;12.53;11.97;11.65;12.13;11.85;11.56;10.71;12.22;11.55;11.59;11.43;10.51;11.68;14.13;11.76;10.74;10.31;9.46;9.52;10.13;11.92;14.5;17.83;21.53;21.97;21.65;8.88;8.14;8.02;7.37;7.2;8.39;8.52;9.0;9.52;8.44;8.69;7.11;8.14;16.2;17.2;17.46;18.35;17.23;18.61;22.22;23.66;21.63;17.67;18.14;18.25;18.44;18.22;18.47;19.31;18.88;35.05;35.31;35.33;35.37;35.34;38.64;38.96;39.44;39.36;38.95;38.74;38.39;38.86;40.05;40.68;41.33;41.6;40.55;40.36;40.41;40.4;40.12;40.06;40.67;41.99;42.64;42.78;42.94;42.77;43.74;45.53;46.91;47.51;48.64;47.87;42.96;42.87;43.1;43.36;42.65;41.9;41.18;41.56;40.66;41.41;41.18;42.99;11.76;12.2;11.27;10.6;12.25;14.26;14.23;21.16;22.48;23.56;25.36;11.98;12.58;11.79;11.33;12.89;13.38;14.09;12.75;12.47;12.53;12.65;12.07;12.82;11.43;12.66;12.23;10.77;12.99;13.18;13.25;13.76;13.9;14.6;14.78;15.56;14.14;15.19;15.86;16.11;16.29;15.65;16.94;14.62;16.55;16.19;16.67;16.95;16.87;16.44;17.05;16.2;17.11;19.6;19.42;18.99;18.4;19.2;20.19;22.27;22.23;23.69;18.93;18.99;18.41;18.48;18.97;20.6;23.81;25.53;24.83;24.78;25.71;17.78;17.69;17.44;17.41;17.89;18.5;18.23;18.5;17.99;19.42;17.84;18.95;36.69;36.63;35.56;35.36;35.31;35.34;34.91;35.56;35.49;35.3;36.56;36.87;37.07;36.55;36.32;36.36;35.64;35.85;35.91;37.67;35.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;6;9;12;12;12;12;9;10;5;6;9;9;10;12;13;21 12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_A:TYR.9-.;2VCV_A:PHE.10-.;2VCV_A:ARG.13-.;2VCV_A:GLY.14-.;2VCV_A:ARG.15-.;2VCV_A:MET.16-.;2VCV_A:ILE.19-.;2VCV_A:ILE.35-.;2VCV_A:LEU.41-.;2VCV_A:ARG.45-.;2VCV_A:LEU.50-.;2VCV_A:PHE.52-.;2VCV_A:GLN.53-.;2VCV_A:GLN.54-.;2VCV_A:VAL.55-.;2VCV_A:PRO.56-.;2VCV_A:MET.57-.;2VCV_A:LEU.65-.;2VCV_A:VAL.66-.;2VCV_A:GLN.67-.;2VCV_A:THR.68-.;2VCV_A:ARG.69-.;2VCV_A:ALA.70-.;2VCV_A:ILE.71-.;2VCV_A:GLU.104-.;2VCV_A:LEU.107-.;2VCV_A:ALA.216-.;2VCV_A:ILE.219-.;2VCV_A:PHE.220-.;2VCV_A:ARG.221-.;2VCV_A:PHE.222-.;2VCV_B:ARG.69-.;2VCV_B:MET.94-.;2VCV_B:GLU.97-.;2VCV_B:GLY.98-.;2VCV_B:ALA.100-.;2VCV_B:ASP.101-.;2VCV_B:LEU.102-.;2VCV_B:LYS.127-.;2VCV_B:ARG.131-.;2VCV_B:TYR.132-.;2VCV_R:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 25.18;26.49;24.91;22.84;24.18;27.13;28.94;29.18;30.41;28.74;28.54;28.13;25.34;28.74;28.49;28.52;28.92;30.18;30.09;28.89 25.18000030517578;26.489999771118164;24.90999984741211;22.84000015258789;24.18000030517578;27.130001068115234;28.940000534057617;29.18000030517578;30.40999984741211;28.740001678466797;28.540000915527344;28.130001068115234;25.34000015258789;28.740001678466797;28.489999771118164;28.520000457763672;28.920000076293945;30.18000030517578;30.09000015258789;28.889999389648438 14.565000057220459;14.514999866485596;14.135000228881836;13.979999542236328;14.140000343322754;15.569999694824219;16.09000015258789;16.979999542236328;20.149999618530273;19.579999923706055;25.34000015258789;27.47499942779541;25.530000686645508;24.18000030517578;19.030000686645508;28.920000076293945;28.740001678466797;28.530000686645508;27.815000534057617;27.815000534057617 False 20.0 20.0 0.0 1.1511013507843018 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_Q 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__1__1.A_1.B__1.Q_1.R 2vcv 1 holo 34 18 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.Q;1.R A;A 2;3 2vcv__1__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 -33.8455;17.535599999999995;10.409299999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 14 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.SA;1.R;1.RA B;A;A 4;3;4 1.A_68_64;1.A_54_50;1.A_67_63;1.A_45_41;1.A_55_51;1.A_69_65;1.B_127_123;1.B_131_127 1.A_9_5;1.A_14_10;1.A_15_11;1.A_41_37;1.A_45_41;1.A_52_48;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_66_62;1.A_67_63;1.A_68_64;1.A_69_65;1.A_220_216;1.B_97_93;1.B_101_97;1.B_127_123;1.B_131_127 15.0 3.03 18.0 1.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '928', '1831', '117'] ['66.65', '69.35', '59.55', '59.32', '36.48', '37.11', '21.46'] ['13.94', '13.23', '29.62', '29.66', '5.55', '5.76', '18.51'] ['18.03', '6.11', '0.41', '0.16', '15.07', '9.58', '0.51'] ['0.00', '0.30', '2.51', '2.28', '0.00', '0.05', '4.27'] ['-81.31', '99.03', '154.05', '-25.61', '-137.35', '42.76', '-45.99'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.57', '9.10'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.41', '0.02', '0.46'] ['3.14', '-2.59', '2.38'] ['124.07', '118.22', '121.01'] ['HB22', 'O31'] ['1.94', '2.46'] ['0.49', '0.48'] ['127', '128'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1816368 18 2VCV__S__GSH 0.787 0.171 33.45 1.0 20.0 1.0 B 1223.0 S 2.0 . True 0.13;0.075;0.08;0.096;0.075;0.109;0.108;0.1;0.076;0.082;0.117;0.084;0.076;0.09;0.078;0.089;0.109;0.108;0.168;0.068;0.084;0.09;0.078;0.064;0.098;0.086;0.101;0.079;0.091;0.11;0.099;0.096;0.079;0.09;0.128;0.154;0.132;0.183;0.319;0.155;0.157 -0.025;-0.936;-0.395;-0.122;-0.7;0.006;-0.555;-0.489;-0.617;-0.479;0.276;-0.737;-0.466;-0.644;-0.608;-0.525;-0.068;-0.094;0.563;-0.989;-0.49;-0.598;-0.784;-0.982;-0.137;-0.45;-0.16;-0.769;-0.284;-0.334;-0.061;-0.365;-0.743;-0.725;0.353;1.059;0.457;1.807;2.901;1.158;nan 0.883;0.969;0.962;0.963;0.967;0.943;0.923;0.939;0.959;0.956;0.94;0.94;0.964;0.949;0.98;0.964;0.904;0.948;0.863;0.98;0.947;0.937;0.952;0.969;0.913;0.979;0.968;0.967;0.936;0.936;0.969;0.957;0.966;0.919;0.849;0.862;0.835;0.78;0.591;0.749;0.822 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.74;10.31;9.46;9.52;10.13;11.92;14.5;17.83;21.53;21.97;21.65;11.28;11.27;11.6;11.66;11.9;11.21;13.19;13.45;13.32;11.64;12.01;12.39;12.98;12.44;12.47;12.39;12.6;12.11;12.86;12.83;12.87;13.17;12.44;13.44;13.81;13.36;17.55;18.18;17.45;17.46;17.91;18.5;20.77;19.41;16.54;16.3;15.9;15.64;16.66;16.09;18.11;16.84;17.23;15.99;15.74;14.78;13.82;15.99;16.73;18.01;18.91;17.46;19.32;18.37;13.87;13.41;13.43;13.39;12.65;12.68;11.76;11.06;11.64;10.35;12.0;11.87;14.43;14.53;14.69;14.8;13.62;12.3;10.56;10.17;11.41;11.91;12.19;12.05;15.57;16.46;16.32;15.85;17.86;19.16;21.73;21.39;23.12;21.87;22.3;12.71;12.17;12.13;12.48;12.4;10.97;11.71;12.53;14.27;13.16;15.32;11.99;12.1;12.5;12.28;12.75;13.77;13.26;13.59;14.56;16.26;18.26;21.3;21.95;22.07;20.83;12.44;11.96;11.09;11.51;11.68;10.61;11.65;8.93;9.37;9.85;10.07;9.64;10.02;9.81;9.89;9.5;18.5;18.73;19.14;19.15;18.73;18.7;17.74;19.01;18.82;19.04;19.0;18.84;19.0;18.96;18.72;19.22;18.52;19.62;19.77;20.64;19.29;19.72;20.7;23.97;25.2;25.41;26.29;14.57;13.29;12.53;11.29;12.58;12.59;11.24;12.85;12.19;12.71;12.91;13.03;13.09;13.37;13.42;12.91;13.44;11.97;14.14;12.64;12.8;13.06;13.64;12.71;13.34;13.39;12.88;13.39;13.08;12.89;12.7;12.65;13.46;15.48;16.1;17.45;16.5;12.5;12.78;12.49;12.39;12.86;12.89;12.23;12.53;12.32;12.76;12.25;12.06;12.46;12.45;13.07;14.0;13.92;13.62;14.18;16.08;18.54;19.31;16.11;15.49;15.43;16.34;15.45;15.18;14.58;14.93;14.19;13.47;13.01;14.52;14.85;15.03;13.69;15.71;12.88;12.82;12.62;11.79;12.99;14.26;12.84;11.76;12.2;11.27;10.6;12.25;14.26;14.23;21.16;22.48;23.56;25.36;10.73;10.86;10.94;10.93;10.65;11.05;10.67;10.32;9.78;11.0;10.45;10.74;12.37;10.01;9.52;9.6;9.12;9.85;9.31;11.46;9.99;19.35;20.16;20.73;20.41;20.06;20.87;23.28;24.07;25.33;24.93;25.28;25.87;26.05;25.22;24.81;23.86;24.58;34.55;35.1;35.32;35.11;35.0;37.57;37.76;38.35;38.22;37.62;37.56;37.18;37.48;39.22;40.25;41.14;41.34;40.06;39.87;39.36;39.77;39.29;39.23;39.51;42.07;43.25;43.67;43.93;43.14;43.72;44.07;46.11;46.93;47.58;46.64;44.11;44.4;44.67;45.0;44.43;44.53;44.37;44.23;44.1;44.1;44.12;44.81;35.1;34.4;32.5;32.67;32.27;32.01;32.08;31.97;31.4;31.22;34.99;35.71;35.97;35.27;34.87;34.22;33.84;33.23;33.44;36.48;31.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;6;9;12;12;12;21 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;21 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_A:ARG.69-.;2VCV_A:GLU.97-.;2VCV_A:GLY.98-.;2VCV_A:ALA.100-.;2VCV_A:ASP.101-.;2VCV_A:MET.105-.;2VCV_A:LYS.127-.;2VCV_A:ARG.131-.;2VCV_A:TYR.132-.;2VCV_B:TYR.9-.;2VCV_B:PHE.10-.;2VCV_B:ARG.13-.;2VCV_B:GLY.14-.;2VCV_B:ARG.15-.;2VCV_B:MET.16-.;2VCV_B:ILE.19-.;2VCV_B:ILE.35-.;2VCV_B:LEU.41-.;2VCV_B:ARG.45-.;2VCV_B:LEU.50-.;2VCV_B:PHE.52-.;2VCV_B:GLN.53-.;2VCV_B:GLN.54-.;2VCV_B:VAL.55-.;2VCV_B:PRO.56-.;2VCV_B:MET.57-.;2VCV_B:VAL.66-.;2VCV_B:GLN.67-.;2VCV_B:THR.68-.;2VCV_B:ARG.69-.;2VCV_B:ALA.70-.;2VCV_B:ILE.71-.;2VCV_B:LEU.72-.;2VCV_B:GLU.104-.;2VCV_B:LEU.107-.;2VCV_B:ALA.216-.;2VCV_B:ILE.219-.;2VCV_B:PHE.220-.;2VCV_B:ARG.221-.;2VCV_B:PHE.222-.;2VCV_T:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 20.0 20.0 0.0 False 32.99;33.43;32.78;33.84;32.28;33.18;31.82;32.45;30.87;31.58;33.1;33.51;30.73;33.68;36.42;34.28;35.54;35.94;35.37;35.26 32.9900016784668;33.43000030517578;32.78000259399414;33.84000015258789;32.28000259399414;33.18000030517578;31.81999969482422;32.45000076293945;30.869998931884766;31.579999923706055;33.099998474121094;33.5099983215332;30.73000144958496;33.68000030517578;36.42000198364258;34.28000259399414;35.540000915527344;35.94000244140625;35.369998931884766;35.26000213623047 13.690000534057617;14.059999942779541;13.690000534057617;13.769999504089355;13.464999675750732;14.390000343322754;14.550000190734863;15.710000038146973;19.22000026702881;18.260000228881836;21.94999885559082;30.800000190734863;18.979999542236328;20.829999923706055;21.869998931884766;33.43000030517578;33.5099983215332;24.96000099182129;19.31999969482422;19.720001220703125 False 20.0 20.0 0.0 1.1245710849761963 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_S 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__1__1.A_1.B__1.S_1.T 2vcv 1 holo 35 20 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.S;1.T B;B 2;3 2vcv__1__1.S 1 S GSH SMALLMOLECULE cofactor 11 -52.887;14.184299999999999;20.32465 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 12 1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.SA;1.RA;1.T B;A;B 4;4;3 1.B_68_64;1.B_54_50;1.B_69_65;1.B_55_51;1.B_67_63;1.A_131_127;1.A_97_93 1.A_97_93;1.A_101_97;1.A_127_123;1.A_131_127;1.B_9_5;1.B_10_6;1.B_14_10;1.B_15_11;1.B_41_37;1.B_45_41;1.B_52_48;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_66_62;1.B_67_63;1.B_68_64;1.B_69_65;1.B_220_216 15.0 3.19 18.0 1.26 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '367'] ['51.56', '51.98', '82.68', '82.11', '54.66'] ['30.62', '27.45', '30.24', '30.15', '9.28'] ['9.47', '0.17', '0.69', '5.09', '5.81'] ['1.82', '1.33', '0.68', '0.23', '0.82'] ['-53.81', '126.26', '-177.50', '2.57', '-122.67'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.12', '9.58'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11'] ['639', '7200'] ['113.38', '124.09'] ['3.41', '2.27'] ['0.04', '0.00'] ['3.03', '-2.91'] ['123.70', '117.48'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816370 20 2VCV__V__GSH 0.808 0.158 34.56 1.0 20.0 1.0 D 1223.0 V 2.0 . True 0.084;0.119;0.11;0.121;0.095;0.154;0.191;0.132;0.116;0.094;0.142;0.084;0.099;0.123;0.084;0.067;0.119;0.174;0.158;0.115;0.106;0.168;0.077;0.102;0.11;0.074;0.129;0.094;0.078;0.108;0.129;0.073;0.074;0.088;0.114;0.088;0.18;0.159;0.213;0.23;0.177;0.1;0.218 -0.489;-0.315;0.141;0.387;-0.381;0.115;0.92;0.667;0.111;-0.204;0.856;-0.737;-0.055;-0.133;-0.489;-1.027;0.16;1.383;0.409;0.063;0.021;0.613;-0.8;-0.138;0.088;-0.687;0.376;-0.316;-0.784;0.049;-0.04;-0.591;-0.868;-0.541;-0.386;-0.541;1.589;1.073;2.503;1.523;1.668;-0.037;nan 0.965;0.906;0.899;0.925;0.916;0.779;0.749;0.85;0.909;0.937;0.893;0.939;0.937;0.887;0.975;0.964;0.914;0.837;0.77;0.919;0.921;0.816;0.959;0.944;0.946;0.97;0.91;0.947;0.925;0.92;0.914;0.947;0.954;0.954;0.916;0.951;0.892;0.813;0.693;0.728;0.834;0.92;0.72 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.9;14.42;14.39;13.74;14.52;14.14;16.05;14.77;14.58;14.77;15.27;15.7;14.88;14.42;15.09;16.54;15.71;15.17;15.92;16.46;16.57;17.77;18.66;19.23;19.8;18.02;19.99;20.51;21.39;20.84;20.26;19.7;18.82;20.08;30.43;29.72;29.35;29.22;29.55;28.86;29.02;28.02;28.35;26.85;26.56;25.73;25.88;26.79;27.85;30.59;31.61;31.38;30.84;33.29;24.52;23.66;22.87;22.5;23.61;24.12;23.2;23.88;23.65;24.05;24.11;24.2;19.78;19.32;19.19;19.12;19.71;20.18;22.16;20.96;21.86;21.85;18.57;18.51;19.35;19.32;17.79;17.61;15.9;15.75;16.38;15.8;16.7;16.79;19.66;20.18;19.57;18.5;20.87;22.91;24.56;24.55;24.01;24.47;23.11;17.2;17.02;16.78;16.5;17.1;17.03;16.53;19.19;19.36;20.19;21.11;16.4;16.26;15.95;15.93;16.23;15.96;15.86;15.59;16.22;17.02;21.52;22.92;23.52;22.49;23.66;15.18;14.73;14.59;14.75;14.61;14.0;13.83;12.44;11.69;11.99;12.07;12.14;11.65;11.34;12.12;12.64;26.96;27.77;28.42;28.11;27.64;27.81;27.34;28.21;35.63;35.55;35.44;35.51;35.45;35.38;35.12;35.37;33.74;33.79;33.99;34.17;33.74;33.31;33.85;34.23;34.72;35.5;34.07;23.89;22.6;22.0;21.76;22.58;21.4;20.27;21.63;20.36;20.09;20.25;19.45;20.05;20.37;19.81;19.53;19.0;18.97;19.61;20.37;21.07;20.09;19.81;21.11;22.56;23.26;28.06;24.52;18.99;18.39;17.59;17.2;18.78;19.67;21.29;21.95;22.14;17.0;16.06;16.0;16.04;16.08;15.24;15.21;15.65;15.99;16.3;16.82;15.45;14.79;15.78;16.16;16.37;15.99;15.88;16.38;17.08;20.2;19.11;17.69;16.85;16.66;16.96;17.19;18.14;18.3;16.34;16.18;15.48;15.32;15.45;15.58;14.71;15.32;14.95;14.41;14.46;14.53;14.42;13.3;13.9;14.53;15.65;14.36;14.27;13.9;13.95;14.44;16.08;15.09;13.36;12.96;12.43;12.1;13.42;15.75;17.9;21.85;24.12;26.7;24.7;12.05;11.74;11.46;10.68;12.03;11.9;11.79;11.45;12.26;11.94;11.85;10.89;12.28;11.41;10.81;10.5;10.49;10.9;9.74;10.61;7.9;17.16;17.81;17.54;17.05;17.82;20.36;22.49;24.78;23.68;17.68;18.02;18.14;18.44;17.75;17.76;18.14;18.01;40.63;41.12;41.45;41.68;41.16;43.38;43.57;43.83;43.88;43.53;43.33;43.33;43.63;44.12;44.53;44.89;44.99;44.44;44.76;45.01;45.03;44.75;45.18;44.74;45.21;45.68;45.72;45.57;45.88;46.86;48.68;50.2;51.18;51.44;51.38;45.85;45.94;46.07;46.05;46.06;45.84;45.9;46.04;45.59;45.97;45.94;46.08;21.92;22.24;22.56;23.03;59.34;59.33;58.57;58.42;58.52;58.37;58.34;58.25;58.31;58.5;59.47;59.44;59.47;59.37;59.56;59.39;59.12;58.85;58.9;59.77;57.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;9;10;12;13;11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;10;9;6;9;12;12;12;5;21 8;9;4;5;8;9;11;12;10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;4;21 8;9;4;5;8;9;11;12;10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;4;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_C:MET.94-.;2VCV_C:GLU.97-.;2VCV_C:GLY.98-.;2VCV_C:ALA.100-.;2VCV_C:ASP.101-.;2VCV_C:LYS.127-.;2VCV_C:ARG.131-.;2VCV_C:TYR.132-.;2VCV_D:HIS.8-.;2VCV_D:TYR.9-.;2VCV_D:PHE.10-.;2VCV_D:ARG.13-.;2VCV_D:GLY.14-.;2VCV_D:ARG.15-.;2VCV_D:MET.16-.;2VCV_D:ILE.19-.;2VCV_D:ILE.35-.;2VCV_D:LEU.41-.;2VCV_D:ARG.45-.;2VCV_D:LEU.50-.;2VCV_D:PHE.52-.;2VCV_D:GLN.53-.;2VCV_D:GLN.54-.;2VCV_D:VAL.55-.;2VCV_D:PRO.56-.;2VCV_D:MET.57-.;2VCV_D:LEU.65-.;2VCV_D:VAL.66-.;2VCV_D:GLN.67-.;2VCV_D:THR.68-.;2VCV_D:ARG.69-.;2VCV_D:ALA.70-.;2VCV_D:ILE.71-.;2VCV_D:LEU.72-.;2VCV_D:GLU.104-.;2VCV_D:LEU.107-.;2VCV_D:ALA.216-.;2VCV_D:ILE.219-.;2VCV_D:PHE.220-.;2VCV_D:ARG.221-.;2VCV_D:PHE.222-.;2VCV_F:GLY.144-.;2VCV_W:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 20.0 20.0 0.0 False 31.73;32.4;31.29;31.1;30.32;33.53;34.55;34.55;35.06;35.56;35.29;34.1;30.97;35.9;39.16;35.09;36.42;37.84;37.08;39.2 31.73000144958496;32.400001525878906;31.290000915527344;31.100000381469727;30.31999969482422;33.529998779296875;34.54999923706055;34.54999923706055;35.060001373291016;35.560001373291016;35.290000915527344;34.099998474121094;30.969999313354492;35.900001525878906;39.15999984741211;35.09000015258789;36.42000198364258;37.84000015258789;37.08000183105469;39.20000076293945 17.200000762939453;16.420000076293945;16.06999969482422;15.989999771118164;16.06999969482422;19.6850004196167;19.929999351501465;22.369998931884766;24.200000762939453;22.704999923706055;31.3799991607666;32.845001220703125;31.335000038146973;28.21000099182129;22.315000534057617;35.204999923706055;35.07500076293945;34.78499984741211;32.204999923706055;35.07500076293945 False 20.0 20.0 0.0 1.1414299011230469 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_V 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__2__1.C_1.D__1.V_1.W 2vcv 2 holo 36 21 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.V;1.W D;D 2;3 2vcv__2__1.V 1 V GSH SMALLMOLECULE cofactor 11 -9.749699999999999;0.21625000000000005;-61.268600000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 14 1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_220_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.W;1.UA D;D 3;4 1.C_127_123;1.C_131_127;1.D_220_216;1.D_68_64;1.D_54_50;1.D_45_41;1.D_69_65;1.D_55_51;1.D_67_63 1.C_97_93;1.C_101_97;1.C_127_123;1.C_131_127;1.D_9_5;1.D_14_10;1.D_15_11;1.D_41_37;1.D_45_41;1.D_52_48;1.D_53_49;1.D_54_50;1.D_55_51;1.D_56_52;1.D_66_62;1.D_67_63;1.D_68_64;1.D_69_65;1.D_220_216;1.D_221_217 15.0 3.09 18.0 1.08 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '117', '843', '285', '285'] ['90.53', '97.38', '21.50', '45.48', '54.93', '54.87'] ['31.70', '30.67', '18.51', '18.76', '28.35', '27.70'] ['11.47', '2.73', '0.56', '0.00', '3.30', '3.78'] ['0.00', '0.74', '4.27', '4.63', '0.70', '0.35'] ['-123.68', '55.99', '-45.94', '133.58', '-52.97', '127.36'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.05', '9.04'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11'] ['639', '7200'] ['113.38', '124.09'] ['3.41', '2.27'] ['0.05', '0.00'] ['2.58', '-2.21'] ['122.16', '119.06'] ['HB22'] ['1.95'] ['0.47'] ['175'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816372 22 2VCV__X__GSH 0.864 0.13 34.97 1.0 20.0 1.0 E 1223.0 X 2.0 . True 0.11;0.098;0.183;0.092;0.093;0.091;0.084;0.075;0.116;0.144;0.185;0.111;0.123;0.091;0.098;0.096;0.089;0.095;0.107;0.085;0.104;0.134;0.116;0.118;0.115;0.087;0.146;0.128;0.136;0.194;0.336;0.21;0.099;0.093;0.077;0.079;0.081;0.077;0.107;0.129;0.095;0.177 0.005;-0.112;1.807;-0.613;-0.162;-0.628;-0.489;-0.845;0.091;0.711;0.827;-0.027;0.415;-0.582;-0.474;-0.271;-0.305;-0.271;-0.027;-0.675;-0.029;0.037;0.285;0.137;-0.371;-0.564;0.756;0.53;0.548;2.063;3.164;2.434;-0.192;-0.682;-0.448;-0.468;-0.604;-0.628;-0.569;-0.04;-0.181;nan 0.902;0.944;0.866;0.924;0.929;0.942;0.968;0.961;0.885;0.848;0.717;0.953;0.913;0.937;0.914;0.924;0.946;0.941;0.919;0.934;0.93;0.898;0.911;0.908;0.925;0.93;0.838;0.883;0.867;0.736;0.458;0.613;0.95;0.938;0.945;0.922;0.934;0.971;0.934;0.875;0.933;0.751 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.4;21.58;21.78;21.31;21.9;22.89;23.47;23.25;23.15;22.83;21.86;22.46;23.02;23.29;22.06;21.74;20.79;20.0;20.93;20.46;20.62;20.91;23.69;24.22;23.89;23.35;24.7;26.28;27.63;27.64;27.53;28.7;27.64;21.32;20.75;20.38;20.32;20.77;20.76;20.6;20.53;21.41;20.29;21.61;19.67;18.87;18.33;18.63;18.09;17.97;17.46;17.22;18.11;18.98;20.85;22.22;22.02;22.64;21.9;16.79;15.84;15.6;16.24;15.86;13.12;12.78;7.82;12.21;12.82;13.14;12.74;12.53;12.43;12.39;13.85;29.42;29.94;30.71;31.0;29.69;29.46;29.5;29.52;32.79;32.94;33.14;33.23;33.03;33.08;33.13;32.92;33.73;34.11;34.03;34.12;34.13;35.38;37.32;38.81;39.41;40.2;39.55;21.83;20.27;19.61;18.93;20.19;19.46;19.41;19.06;18.17;18.29;18.66;18.55;17.92;16.8;15.71;17.21;15.91;16.36;16.31;19.11;19.8;19.53;19.73;19.79;20.3;21.44;22.16;24.22;18.98;18.92;18.28;18.02;18.92;20.07;20.13;22.72;21.97;18.02;18.07;17.93;18.53;17.94;18.18;17.81;18.05;17.56;17.5;17.09;17.55;18.22;17.7;17.57;17.85;18.06;18.1;17.65;18.53;20.02;19.01;15.84;15.18;15.09;14.75;15.31;14.73;14.71;14.41;14.24;14.11;14.55;14.2;13.79;14.66;14.57;13.89;13.58;13.85;13.64;12.76;14.0;16.33;14.29;12.89;13.23;12.44;12.91;13.53;16.27;19.58;24.62;26.6;26.98;27.73;11.99;11.6;11.84;11.41;11.92;11.16;11.7;11.78;12.21;11.77;11.85;11.56;11.77;18.22;19.27;19.99;19.91;19.51;20.08;22.78;24.87;23.68;25.5;26.49;27.25;26.99;26.78;27.02;27.41;26.37;28.45;29.66;30.72;30.93;29.25;29.07;29.29;28.62;45.36;45.79;46.18;46.22;45.69;49.4;49.78;50.19;50.25;49.73;49.43;49.7;49.67;50.68;51.26;51.75;51.73;51.1;51.18;50.82;51.19;51.24;51.34;51.4;52.38;53.14;53.3;53.54;53.08;53.48;53.93;55.46;55.59;55.98;55.63;53.43;53.38;53.37;53.33;53.33;53.48;53.28;53.29;53.13;53.09;53.15;53.34;13.41;13.96;12.99;12.77;13.65;14.09;16.1;15.71;12.32;13.03;13.19;13.53;12.75;13.37;14.43;15.56;12.51;13.42;13.83;14.47;14.74;14.34;13.85;14.2;14.22;13.68;13.6;13.66;12.95;12.93;13.57;14.4;16.32;14.8;14.67;15.66;15.32;14.84;15.54;16.74;17.94;19.05;15.79;15.31;14.94;14.29;16.13;16.72;18.36;20.01;22.06;16.05;16.68;16.62;17.12;15.9;18.53;20.16;22.49;21.24;23.22;22.76;16.3;16.42;16.57;16.57;16.32;16.21;16.5;16.13;16.18;13.99;16.33;16.07;52.48;52.24;51.45;51.21;51.05;51.05;50.57;50.47;50.89;50.92;52.28;52.58;52.95;52.82;52.62;52.15;51.93;51.55;51.91;53.03;51.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;6;9;12;12;12;9;10;5;6;9;9;10;12;13;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;8;9;4;5;8;8;9;11;12;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;8;9;4;5;8;8;9;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_E:HIS.8-.;2VCV_E:TYR.9-.;2VCV_E:PHE.10-.;2VCV_E:ARG.13-.;2VCV_E:GLY.14-.;2VCV_E:ARG.15-.;2VCV_E:MET.16-.;2VCV_E:ILE.19-.;2VCV_E:ILE.35-.;2VCV_E:LEU.41-.;2VCV_E:ARG.45-.;2VCV_E:LEU.50-.;2VCV_E:PHE.52-.;2VCV_E:GLN.53-.;2VCV_E:GLN.54-.;2VCV_E:VAL.55-.;2VCV_E:PRO.56-.;2VCV_E:MET.57-.;2VCV_E:VAL.66-.;2VCV_E:GLN.67-.;2VCV_E:THR.68-.;2VCV_E:ARG.69-.;2VCV_E:ALA.70-.;2VCV_E:ILE.71-.;2VCV_E:GLU.104-.;2VCV_E:LEU.107-.;2VCV_E:LEU.108-.;2VCV_E:ALA.216-.;2VCV_E:ILE.219-.;2VCV_E:PHE.220-.;2VCV_E:ARG.221-.;2VCV_E:PHE.222-.;2VCV_F:MET.94-.;2VCV_F:GLU.97-.;2VCV_F:GLY.98-.;2VCV_F:ALA.100-.;2VCV_F:ASP.101-.;2VCV_F:MET.105-.;2VCV_F:LYS.127-.;2VCV_F:ARG.131-.;2VCV_F:TYR.132-.;2VCV_Y:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False X . 2.0 20.0 20.0 0.0 False 35.11;34.75;33.72;33.2;33.05;34.62;34.83;35.28;34.59;35.17;35.04;34.72;33.1;35.07;35.43;35.68;35.95;36.53;36.26;37.22 35.1099967956543;34.75;33.720001220703125;33.20000076293945;33.04999923706055;34.619998931884766;34.82999801635742;35.28000259399414;34.59000015258789;35.16999816894531;35.040000915527344;34.720001220703125;33.099998474121094;35.06999969482422;35.43000030517578;35.68000030517578;35.95000076293945;36.529998779296875;36.26000213623047;37.220001220703125 16.94499969482422;17.969999313354492;17.630000114440918;17.479999542236328;17.5;19.220001220703125;19.145000457763672;20.8799991607666;22.64000129699707;21.934999465942383;32.98500061035156;33.029998779296875;30.280000686645508;30.280000686645508;26.280000686645508;34.93499946594238;34.93499946594238;33.85999870300293;32.92000198364258;33.00000190734863 False 20.0 20.0 0.0 1.07076096534729 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_X 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__3__1.E_1.F__1.X_1.Y 2vcv 3 holo 34 20 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.X;1.Y E;E 2;3 2vcv__3__1.X 1 X GSH SMALLMOLECULE cofactor 11 -34.793;25.45265;-36.8508 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_54_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.E_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.VA;1.Y;1.WA E;E;F 4;3;4 1.E_68_64;1.E_54_50;1.E_67_63;1.E_45_41;1.E_55_51;1.E_69_65;1.F_131_127 1.E_9_5;1.E_14_10;1.E_15_11;1.E_41_37;1.E_45_41;1.E_52_48;1.E_53_49;1.E_54_50;1.E_55_51;1.E_56_52;1.E_66_62;1.E_67_63;1.E_68_64;1.E_69_65;1.E_220_216;1.F_97_93;1.F_101_97;1.F_127_123;1.F_131_127 15.0 3.1 18.0 1.11 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['88.94', '95.78'] ['29.58', '29.03'] ['14.29', '0.28'] ['0.00', '0.44'] ['-120.87', '58.44'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.07', '9.06'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.02', '0.04', '0.01'] ['2.90', '-2.28', '2.07'] ['123.25', '118.91', '119.93'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816375 25 2VCV__Z__GSH 0.887 0.129 28.61 1.0 20.0 1.0 F 1223.0 Z 2.0 . True 0.053;0.071;0.086;0.078;0.073;0.103;0.087;0.123;0.136;0.069;0.092;0.09;0.187;0.078;0.067;0.094;0.077;0.091;0.103;0.113;0.131;0.086;0.094;0.145;0.087;0.103;0.088;0.09;0.108;0.095;0.1;0.134;0.068;0.08;0.094;0.104;0.135;0.11;0.166;0.338;0.227;0.161 -1.103;-0.993;-0.288;-0.489;-0.732;-0.206;-0.43;-0.336;0.068;-0.778;-0.311;-0.296;1.9;-0.83;-0.627;-0.582;-0.628;-0.479;-0.205;0.018;-0.009;-0.586;-0.258;0.256;-0.644;-0.116;-0.324;-0.37;-0.004;-0.52;-0.108;0.037;-0.692;-0.731;-0.668;-0.183;0.672;-0.046;1.413;3.195;2.828;nan 0.977;0.963;0.953;0.948;0.959;0.928;0.952;0.913;0.863;0.95;0.933;0.908;0.87;0.957;0.968;0.959;0.974;0.945;0.913;0.923;0.842;0.953;0.924;0.876;0.931;0.923;0.962;0.956;0.945;0.938;0.942;0.901;0.967;0.96;0.927;0.932;0.848;0.913;0.749;0.522;0.73;0.803 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.71;12.59;12.41;11.91;13.13;13.19;14.37;13.01;11.63;12.01;11.66;12.25;11.39;11.91;13.83;14.95;13.83;11.99;12.47;12.56;12.35;13.96;14.21;14.2;14.55;13.97;14.47;14.55;14.6;14.76;14.43;13.05;13.99;14.36;14.68;14.9;15.21;15.04;14.77;15.37;12.9;15.05;20.94;22.57;22.98;23.05;22.24;22.7;24.13;23.82;22.71;21.92;21.65;21.21;21.8;21.28;21.63;21.23;19.26;20.15;19.97;19.47;19.37;20.19;21.41;24.43;24.81;24.89;24.59;24.88;18.72;18.05;18.03;17.56;17.93;16.8;17.03;16.15;16.85;15.65;16.21;16.64;15.69;15.62;15.27;14.3;15.61;17.12;18.2;17.99;18.02;18.13;14.9;15.9;16.69;16.36;15.09;15.26;15.09;15.32;14.96;13.92;14.14;14.66;17.76;18.33;17.85;17.0;19.63;21.11;23.45;23.0;23.23;24.72;22.76;15.28;14.88;14.2;14.13;14.91;14.43;15.76;15.85;17.78;17.29;19.54;13.93;14.0;13.76;13.85;13.93;13.23;12.86;12.3;13.28;12.55;14.47;18.02;19.07;20.3;21.37;12.37;12.12;11.68;11.86;11.58;11.75;14.33;11.14;9.85;10.16;10.58;10.36;9.57;8.9;10.54;9.91;17.77;18.14;18.9;18.41;18.1;18.0;17.46;17.86;25.22;25.07;25.16;24.93;24.78;24.61;23.78;24.63;26.86;27.16;27.26;27.42;26.85;26.98;27.51;27.89;28.21;29.25;28.08;19.67;18.42;17.77;18.01;18.44;17.49;18.05;16.08;16.43;16.81;17.11;17.13;16.51;16.52;16.51;16.01;15.85;16.98;16.04;17.47;18.46;18.0;17.91;18.61;20.31;20.66;22.37;23.44;16.99;16.12;16.05;15.08;16.08;16.85;18.51;20.72;17.84;15.4;15.31;15.42;15.33;15.24;14.88;15.83;15.78;15.97;15.91;15.28;16.06;16.21;15.77;16.6;17.09;17.74;18.12;16.7;16.68;17.73;16.92;15.48;14.11;13.67;12.88;14.7;14.33;13.8;13.23;12.67;12.8;12.79;12.58;11.59;12.72;13.38;12.86;12.14;11.92;11.7;11.4;12.28;13.18;11.49;11.56;11.44;10.9;11.11;12.08;14.34;20.29;26.49;27.6;30.25;30.45;10.23;10.57;10.06;9.58;10.81;10.41;9.64;10.0;10.72;10.0;10.45;8.83;10.41;13.66;14.29;14.47;15.01;14.24;15.75;17.6;18.52;19.25;16.22;16.36;16.57;16.04;16.19;16.31;15.92;17.41;35.52;36.16;36.62;36.6;36.18;40.02;40.33;41.01;41.07;40.3;39.74;40.06;40.06;41.71;42.64;43.36;43.6;42.44;42.61;42.29;42.18;42.28;42.26;42.25;44.25;45.2;45.6;45.68;45.31;46.28;48.3;49.59;50.52;50.68;50.6;45.93;46.33;46.46;46.47;46.46;46.5;46.48;46.58;46.61;46.79;46.56;46.51;42.5;42.11;41.08;40.49;40.09;40.3;39.18;39.4;39.67;39.89;42.27;42.68;42.61;42.37;42.07;42.17;41.81;40.87;41.47;42.9;39.52 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;9;9;9;10;12;13;11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;6;9;12;12;12;21 8;9;4;5;8;8;8;9;11;12;10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;5;8;11;11;12;21 8;9;4;5;8;8;8;9;11;12;10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;5;8;11;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_E:MET.94-.;2VCV_E:GLU.97-.;2VCV_E:GLY.98-.;2VCV_E:ALA.100-.;2VCV_E:ASP.101-.;2VCV_E:LEU.102-.;2VCV_E:MET.105-.;2VCV_E:LYS.127-.;2VCV_E:ARG.131-.;2VCV_E:TYR.132-.;2VCV_F:HIS.8-.;2VCV_F:TYR.9-.;2VCV_F:PHE.10-.;2VCV_F:ARG.13-.;2VCV_F:GLY.14-.;2VCV_F:ARG.15-.;2VCV_F:MET.16-.;2VCV_F:ILE.19-.;2VCV_F:ILE.35-.;2VCV_F:LEU.41-.;2VCV_F:ARG.45-.;2VCV_F:LEU.50-.;2VCV_F:PHE.52-.;2VCV_F:GLN.53-.;2VCV_F:GLN.54-.;2VCV_F:VAL.55-.;2VCV_F:PRO.56-.;2VCV_F:MET.57-.;2VCV_F:VAL.66-.;2VCV_F:GLN.67-.;2VCV_F:THR.68-.;2VCV_F:ARG.69-.;2VCV_F:ALA.70-.;2VCV_F:ILE.71-.;2VCV_F:GLU.104-.;2VCV_F:LEU.107-.;2VCV_F:ALA.216-.;2VCV_F:ILE.219-.;2VCV_F:PHE.220-.;2VCV_F:ARG.221-.;2VCV_F:PHE.222-.;2VCV_AA:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False Z . 2.0 20.0 20.0 0.0 False 26.56;26.93;26.34;26.07;26.56;27.92;27.4;27.13;26.11;26.98;28.61;27.94;25.14;28.77;31.61;29.91;31.75;32.85;33.6;33.97 26.559999465942383;26.93000030517578;26.34000015258789;26.06999969482422;26.559999465942383;27.920000076293945;27.399999618530273;27.130001068115234;26.110000610351562;26.979999542236328;28.610000610351562;27.940000534057617;25.14000129699707;28.770000457763672;31.610000610351562;29.90999984741211;31.75;32.849998474121094;33.599998474121094;33.970001220703125 14.509999752044678;15.420000076293945;14.699999809265137;14.360000610351562;14.660000801086426;16.06999969482422;16.06999969482422;18.010000228881836;20.720001220703125;19.239999771118164;24.88499927520752;26.110000610351562;24.6200008392334;22.300000190734863;20.299999237060547;27.920000076293945;27.454999923706055;26.979999542236328;24.600000381469727;25.14000129699707 False 20.0 20.0 0.0 1.0750703811645508 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_Z 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__3__1.E_1.F__1.AA_1.Z 2vcv 3 holo 36 20 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.AA;1.Z F;F 3;2 2vcv__3__1.Z 1 Z GSH SMALLMOLECULE cofactor 11 -54.17344999999999;22.2511;-46.36565 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.F_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.E;1.F E;F 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.AA;1.WA F;F 3;4 1.E_127_123;1.E_131_127;1.F_68_64;1.F_15_11;1.F_54_50;1.F_45_41;1.F_69_65;1.F_55_51;1.F_67_63 1.E_97_93;1.E_101_97;1.E_127_123;1.E_131_127;1.F_9_5;1.F_14_10;1.F_15_11;1.F_41_37;1.F_45_41;1.F_52_48;1.F_53_49;1.F_54_50;1.F_55_51;1.F_56_52;1.F_66_62;1.F_67_63;1.F_68_64;1.F_69_65;1.F_220_216 15.0 2.96 18.0 1.35 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '439', '367', '928', '1831'] ['63.12', '65.15', '63.53', '63.62', '63.93', '24.81', '24.50'] ['16.80', '15.35', '29.78', '29.81', '34.69', '6.41', '6.88'] ['11.76', '4.92', '0.67', '1.60', '1.10', '3.35', '0.51'] ['0.00', '0.15', '2.05', '1.82', '2.72', '0.43', '0.33'] ['-75.05', '105.59', '158.14', '-21.22', '-153.77', '-149.06', '30.07'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.61', '8.63'] ['1.40', '1.40'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O32,C3,CA3'] ['639', '7200', '29', '303'] ['113.38', '124.09', '113.84', '112.74'] ['3.41', '2.27', '2.33', '3.47'] ['0.24', '0.02', '1.09', '0.14'] ['3.35', '-2.70', '-2.23', '2.11'] ['124.81', '117.95', '108.64', '120.06'] ['HB22', 'CB2', 'N1'] ['1.92', '2.47', '2.47'] ['0.52', '0.45', '0.43'] ['117', '119', '120'] yes ['CA1'] ['WRONG HAND'] Some GSH -1816376 26 2VCV__BA__GSH 0.877 0.169 25.32 1.0 20.0 1.0 G 1223.0 BA 2.0 . True 0.088;0.113;0.173;0.098;0.065;0.09;0.073;0.084;0.091;0.105;0.107;0.093;0.068;0.103;0.095;0.094;0.079;0.072;0.081;0.113;0.082;0.093;0.126;0.095;0.105;0.071;0.107;0.078;0.097;0.144;0.143;0.213;0.202;0.069;0.076;0.059;0.089;0.076;0.101;0.105;0.097;0.092;0.189 -0.381;0.232;1.575;-0.52;-0.662;-0.644;-0.707;-0.639;-0.479;-0.161;-0.381;-0.43;-0.861;-0.396;-0.52;-0.316;-0.493;-0.727;-0.698;0.107;-0.722;-0.245;-0.087;-0.143;-0.16;-0.922;-0.484;-0.765;-0.102;0.731;0.879;1.26;2.248;-0.786;-0.922;-0.77;-0.265;-0.684;-0.152;-0.598;-0.536;-0.25;nan 0.946;0.923;0.923;0.947;0.977;0.946;0.979;0.972;0.925;0.947;0.915;0.94;0.973;0.931;0.933;0.933;0.965;0.979;0.966;0.936;0.952;0.953;0.922;0.951;0.932;0.966;0.927;0.98;0.918;0.874;0.857;0.789;0.69;0.983;0.967;0.966;0.936;0.948;0.949;0.932;0.904;0.917;0.796 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.96;14.8;14.86;14.08;14.66;15.35;15.33;15.77;16.74;16.32;14.31;14.2;14.64;14.31;13.26;13.16;11.88;12.36;12.81;12.01;11.19;11.76;15.44;16.25;15.84;15.75;17.24;19.45;21.51;21.43;21.49;22.3;20.79;10.4;10.41;10.03;9.88;9.98;10.42;10.58;12.3;15.23;14.52;16.94;10.84;10.61;11.06;11.05;11.19;10.98;10.78;10.53;11.04;11.42;12.1;14.45;15.15;15.54;15.73;11.22;10.76;10.66;10.5;11.09;10.3;10.14;7.9;7.82;8.31;8.45;8.71;7.99;7.13;5.79;9.45;18.77;19.19;19.69;19.48;19.12;18.53;18.47;18.88;23.45;23.31;23.25;23.24;23.27;23.22;23.25;23.61;22.48;23.13;23.62;23.64;23.33;24.09;25.91;26.43;26.75;27.57;26.41;14.92;14.76;14.64;14.54;14.74;14.45;14.48;14.7;14.13;14.73;14.78;15.16;14.61;15.51;15.6;15.45;15.48;15.27;16.83;14.82;15.38;14.6;14.54;15.68;16.46;17.34;20.51;20.33;14.04;13.4;13.01;12.86;13.0;13.22;14.01;16.08;12.65;12.96;13.14;13.49;13.83;13.31;12.57;13.3;13.62;13.52;13.46;13.21;14.05;13.44;13.74;13.57;13.95;14.4;14.08;13.88;13.6;14.3;14.98;15.76;15.28;14.73;14.47;15.09;16.21;13.79;15.05;14.47;13.66;13.57;13.8;14.54;13.42;13.39;12.56;12.35;12.08;11.93;11.93;12.31;13.24;14.19;14.85;11.45;11.24;10.91;11.13;11.63;12.94;10.89;10.42;10.44;9.85;9.46;11.07;12.5;18.45;23.56;25.61;27.57;27.88;9.47;9.15;9.26;9.14;9.18;8.83;8.9;9.04;8.83;8.84;8.76;8.62;8.47;8.9;9.19;8.89;9.23;9.55;8.05;7.53;9.83;13.21;13.78;13.78;13.64;13.99;15.49;17.59;18.77;21.08;15.47;15.64;15.83;15.56;15.57;15.6;16.11;15.68;37.14;37.46;37.69;37.65;37.48;39.54;39.57;40.1;40.03;39.36;38.5;38.96;38.22;40.67;41.38;42.18;42.45;41.05;40.85;40.41;40.12;40.19;40.36;40.27;43.06;44.14;44.49;44.73;44.12;44.47;44.77;46.73;47.04;47.75;46.92;44.87;45.24;45.41;45.48;45.42;45.4;45.48;45.43;45.47;45.61;45.74;45.52;8.82;9.99;9.84;9.63;9.82;10.45;11.92;14.14;11.4;11.97;12.67;13.3;12.35;12.57;12.94;13.29;13.62;13.02;13.19;13.49;14.13;13.68;14.22;13.98;14.23;13.55;14.68;14.43;14.67;14.18;13.94;14.88;13.51;13.83;20.62;21.47;21.92;21.08;21.19;21.85;22.08;22.39;22.11;21.44;21.09;20.67;21.68;22.16;22.66;23.95;23.65;18.48;18.83;18.42;18.42;18.79;20.56;23.42;24.04;22.97;21.74;21.91;18.05;18.5;18.19;18.32;18.35;18.55;17.98;17.07;17.17;17.05;17.27;18.5;44.19;43.67;42.78;42.17;41.75;41.77;40.97;40.94;41.12;41.71;43.91;44.65;44.72;44.38;44.12;43.82;43.37;42.59;43.05;45.24;40.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;10;9;6;9;12;12;12;9;10;5;6;9;9;10;12;13;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;8;9;4;5;8;8;9;11;12;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;8;9;4;5;8;8;9;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_G:HIS.8-.;2VCV_G:TYR.9-.;2VCV_G:PHE.10-.;2VCV_G:ARG.13-.;2VCV_G:GLY.14-.;2VCV_G:ARG.15-.;2VCV_G:MET.16-.;2VCV_G:ILE.19-.;2VCV_G:ILE.35-.;2VCV_G:LEU.41-.;2VCV_G:ARG.45-.;2VCV_G:LEU.50-.;2VCV_G:PHE.52-.;2VCV_G:GLN.53-.;2VCV_G:GLN.54-.;2VCV_G:VAL.55-.;2VCV_G:PRO.56-.;2VCV_G:MET.57-.;2VCV_G:LEU.65-.;2VCV_G:VAL.66-.;2VCV_G:GLN.67-.;2VCV_G:THR.68-.;2VCV_G:ARG.69-.;2VCV_G:ALA.70-.;2VCV_G:ILE.71-.;2VCV_G:LEU.72-.;2VCV_G:GLU.104-.;2VCV_G:LEU.107-.;2VCV_G:ALA.216-.;2VCV_G:ILE.219-.;2VCV_G:PHE.220-.;2VCV_G:ARG.221-.;2VCV_G:PHE.222-.;2VCV_H:MET.94-.;2VCV_H:GLU.97-.;2VCV_H:GLY.98-.;2VCV_H:ALA.100-.;2VCV_H:ASP.101-.;2VCV_H:MET.105-.;2VCV_H:LYS.127-.;2VCV_H:ARG.131-.;2VCV_H:TYR.132-.;2VCV_CA:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False BA . 2.0 20.0 20.0 0.0 False 22.97;22.15;19.75;19.8;16.34;23.02;24.31;23.95;21.62;24.66;26.46;26.43;24.22;26.65;27.68;28.12;30.32;32.21;32.77;33.03 22.969999313354492;22.149999618530273;19.75;19.799999237060547;16.34000015258789;23.020000457763672;24.309999465942383;23.94999885559082;21.6200008392334;24.65999984741211;26.459999084472656;26.43000030517578;24.220001220703125;26.649999618530273;27.68000030517578;28.1200008392334;30.31999969482422;32.209999084472656;32.77000045776367;33.029998779296875 13.829999923706055;13.640000820159912;13.399999618530273;13.474999904632568;13.300000190734863;13.829999923706055;13.884999752044678;15.015000343322754;17.375;15.634999752044678;22.02999973297119;23.260000228881836;21.90999984741211;18.0600004196167;16.110000610351562;24.484999656677246;24.484999656677246;23.994999885559082;23.25;23.649999618530273 False 20.0 20.0 0.0 1.169952392578125 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_BA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__4__1.G_1.H__1.BA_1.CA 2vcv 4 holo 34 20 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.BA;1.CA G;G 2;3 2vcv__4__1.BA 1 BA GSH SMALLMOLECULE cofactor 11 -8.4052;41.7864;91.40429999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 14 1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.G_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.H_127_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.XA;1.CA;1.YA G;G;H 4;3;4 1.H_97_93;1.H_127_123;1.H_131_127;1.G_68_64;1.G_67_63;1.G_45_41;1.G_55_51;1.G_69_65 1.G_9_5;1.G_14_10;1.G_15_11;1.G_41_37;1.G_45_41;1.G_52_48;1.G_53_49;1.G_54_50;1.G_55_51;1.G_56_52;1.G_66_62;1.G_67_63;1.G_68_64;1.G_69_65;1.G_220_216;1.H_97_93;1.H_101_97;1.H_127_123;1.H_131_127 15.0 3.02 18.0 1.43 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '928', '1831', '843'] ['62.65', '64.08', '65.92', '66.82', '61.23', '26.69', '27.41', '44.51'] ['17.26', '16.09', '29.86', '29.92', '26.58', '6.27', '6.62', '18.04'] ['10.93', '3.25', '3.10', '1.12', '2.08', '5.24', '0.18', '0.00'] ['0.00', '0.15', '1.37', '1.14', '0.54', '0.32', '0.27', '4.86'] ['-74.22', '107.26', '160.57', '-17.96', '-144.83', '-147.18', '33.01', '131.85'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.57', '9.01'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O32,C3,CA3'] ['639', '7200', '29', '303'] ['113.38', '124.09', '113.84', '112.74'] ['3.41', '2.27', '2.33', '3.47'] ['0.11', '0.05', '3.29', '0.27'] ['2.93', '-2.49', '-3.17', '2.14'] ['123.38', '118.43', '106.45', '120.19'] ['O32', 'HG13'] ['2.50', '2.02'] ['0.44', '0.41'] ['226', '228'] yes ['CA1'] ['WRONG HAND'] Some GSH -1816378 28 2VCV__DA__GSH 0.82 0.153 32.53 1.0 20.0 1.0 H 1223.0 DA 2.0 . True 0.126;0.088;0.07;0.092;0.089;0.084;0.095;0.099;0.111;0.08;0.109;0.14;0.076;0.074;0.098;0.084;0.09;0.089;0.156;0.161;0.088;0.098;0.105;0.072;0.115;0.1;0.111;0.119;0.098;0.105;0.145;0.078;0.08;0.079;0.115;0.099;0.119;0.206;0.192;0.224;0.308;0.151;0.199 -0.087;-0.41;-1.007;-0.18;-0.265;-0.557;-0.385;-0.686;-0.319;-0.525;0.14;0.81;-0.861;-0.502;-0.52;-0.489;-0.502;-0.525;0.98;0.455;-0.541;-0.165;-0.365;-0.877;0.151;-0.099;0.046;0.24;-0.474;-0.01;0.207;-0.489;-0.731;-0.743;-0.371;-0.295;0.152;2.118;1.826;2.759;2.731;1.065;nan 0.922;0.977;0.969;0.943;0.975;0.961;0.947;0.908;0.901;0.967;0.895;0.903;0.969;0.947;0.914;0.969;0.941;0.913;0.866;0.79;0.948;0.949;0.935;0.953;0.908;0.92;0.958;0.946;0.95;0.936;0.906;0.959;0.959;0.96;0.905;0.911;0.929;0.851;0.813;0.736;0.676;0.796;0.683 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.42;10.44;9.85;9.46;11.07;12.5;18.45;23.56;25.61;27.57;27.88;11.58;12.28;11.59;11.86;12.16;13.58;14.57;15.5;10.22;11.01;11.47;11.37;11.79;11.5;12.9;12.73;12.78;11.65;11.48;11.66;12.58;12.15;12.07;12.23;12.25;11.68;12.1;12.06;11.98;11.83;12.16;12.65;13.79;11.64;11.65;12.03;12.36;12.15;11.64;13.22;11.68;13.51;15.87;15.81;15.65;15.48;16.02;15.81;16.39;16.9;18.02;15.96;15.85;15.45;15.65;16.24;18.36;20.85;23.87;24.04;23.35;25.61;14.3;13.7;13.18;13.1;13.14;13.09;12.74;12.58;12.31;12.26;12.69;12.7;21.06;21.37;21.76;22.16;20.47;19.31;18.27;17.37;17.89;16.05;17.66;18.59;22.42;23.19;22.99;22.34;23.98;25.49;27.1;26.92;27.0;26.54;26.5;18.9;18.54;17.99;17.66;18.87;18.72;19.28;20.4;20.66;19.5;21.83;17.43;17.02;17.11;17.18;16.97;16.6;15.98;15.34;17.01;17.24;20.04;20.39;21.82;20.9;22.19;15.11;14.43;14.02;14.92;14.45;13.41;15.14;13.92;11.13;11.81;12.66;13.15;11.85;10.89;11.37;10.89;22.9;22.82;23.15;23.3;22.45;22.43;22.16;22.74;27.85;28.12;28.39;28.77;28.18;28.04;28.07;27.68;28.23;28.42;28.47;28.71;28.2;28.61;29.31;30.65;31.05;31.9;30.79;19.6;17.85;17.06;16.69;17.2;16.41;16.22;16.57;14.56;14.57;14.63;14.41;13.77;13.62;11.4;12.05;11.31;10.93;11.43;15.2;16.28;16.04;16.52;16.81;18.64;21.48;23.12;24.42;16.13;15.8;15.52;15.47;16.44;17.42;19.04;19.96;19.06;15.62;15.72;15.55;16.2;15.38;15.86;15.32;15.54;15.22;14.74;13.72;15.36;15.21;15.48;14.64;14.77;15.11;15.21;14.89;15.31;19.11;18.44;15.15;14.91;14.35;14.2;15.22;14.96;14.85;13.6;13.46;12.97;13.83;13.11;13.91;12.52;13.35;13.44;12.29;12.12;11.55;10.53;12.11;14.53;13.46;11.02;11.32;10.42;10.87;11.56;13.7;17.93;23.78;25.17;26.56;26.01;9.86;9.3;9.01;7.58;9.57;8.74;8.83;9.03;9.36;8.65;7.07;8.63;6.96;9.08;8.55;8.69;9.0;8.76;7.92;7.64;8.53;18.69;19.43;20.02;20.14;19.59;20.63;22.7;23.6;23.88;26.13;27.17;28.14;28.33;27.07;26.89;27.84;27.06;29.43;30.88;31.86;32.02;30.8;31.06;32.22;30.55;46.24;46.7;47.11;47.14;46.63;50.88;51.37;51.89;52.04;51.36;51.29;51.25;51.32;52.53;53.17;53.68;53.85;53.1;53.17;53.09;53.06;53.17;53.48;53.37;54.17;54.67;54.78;54.8;54.81;55.33;56.43;57.02;57.6;57.86;58.05;54.87;54.91;54.95;54.85;54.91;55.05;54.94;54.82;54.98;54.99;54.89;54.98;53.11;52.67;51.24;50.64;50.55;50.67;50.3;50.21;50.05;50.59;52.6;53.2;53.71;53.52;53.08;52.65;52.08;51.47;51.86;53.62;49.51 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;6;9;12;12;12;21 11;8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;5;8;11;11;12;21 11;8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;5;8;11;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_G:ARG.69-.;2VCV_G:MET.94-.;2VCV_G:GLU.97-.;2VCV_G:GLY.98-.;2VCV_G:ALA.100-.;2VCV_G:ASP.101-.;2VCV_G:LEU.102-.;2VCV_G:LYS.127-.;2VCV_G:ARG.131-.;2VCV_G:TYR.132-.;2VCV_H:TYR.9-.;2VCV_H:PHE.10-.;2VCV_H:ARG.13-.;2VCV_H:GLY.14-.;2VCV_H:ARG.15-.;2VCV_H:MET.16-.;2VCV_H:ILE.19-.;2VCV_H:ILE.35-.;2VCV_H:LEU.41-.;2VCV_H:ARG.45-.;2VCV_H:LEU.50-.;2VCV_H:PHE.52-.;2VCV_H:GLN.53-.;2VCV_H:GLN.54-.;2VCV_H:VAL.55-.;2VCV_H:PRO.56-.;2VCV_H:MET.57-.;2VCV_H:VAL.66-.;2VCV_H:GLN.67-.;2VCV_H:THR.68-.;2VCV_H:ARG.69-.;2VCV_H:ALA.70-.;2VCV_H:ILE.71-.;2VCV_H:LEU.72-.;2VCV_H:GLU.104-.;2VCV_H:LEU.107-.;2VCV_H:LEU.108-.;2VCV_H:ALA.216-.;2VCV_H:ILE.219-.;2VCV_H:PHE.220-.;2VCV_H:ARG.221-.;2VCV_H:PHE.222-.;2VCV_EA:ASD..-. 0.0 0.0 1.0 0.0 0.0 False False DA . 2.0 20.0 20.0 0.0 False 31.41;31.3;30.62;31.51;28.7;31.1;31.45;32.05;30.42;32.2;32.89;32.26;30.6;32.56;33.69;33.96;34.6;36.18;36.09;37.08 31.40999984741211;31.299999237060547;30.6200008392334;31.510000228881836;28.700000762939453;31.100000381469727;31.44999885559082;32.04999923706055;30.420000076293945;32.20000076293945;32.88999938964844;32.26000213623047;30.600000381469727;32.560001373291016;33.689998626708984;33.96000289916992;34.599998474121094;36.18000030517578;36.09000015258789;37.08000183105469 13.869999885559082;15.620000839233398;15.479999542236328;15.479999542236328;15.28000020980835;19.050000190734863;17.240001678466797;19.040000915527344;21.359999656677246;20.040000915527344;25.610000610351562;28.700000762939453;23.869998931884766;27.050000190734863;23.934999465942383;32.125;31.44999885559082;30.600000381469727;25.610000610351562;29.309999465942383 False 20.0 20.0 0.0 1.158905267715454 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_DA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__4__1.G_1.H__1.DA_1.EA 2vcv 4 holo 37 22 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.DA;1.EA H;H 2;3 2vcv__4__1.DA 1 DA GSH SMALLMOLECULE cofactor 11 10.59745;38.571;81.44424999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.H_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.H_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.H_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_132_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.G_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.G;1.H G;H 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.XA;1.EA;1.YA G;H;H 4;3;4 1.H_68_64;1.H_15_11;1.H_54_50;1.H_45_41;1.H_69_65;1.H_55_51;1.H_67_63;1.G_131_127;1.G_132_128 1.G_97_93;1.G_101_97;1.G_127_123;1.G_131_127;1.H_9_5;1.H_14_10;1.H_15_11;1.H_41_37;1.H_45_41;1.H_52_48;1.H_53_49;1.H_54_50;1.H_55_51;1.H_56_52;1.H_66_62;1.H_67_63;1.H_68_64;1.H_69_65;1.H_220_216 15.0 3.07 18.0 1.36 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['77.85', '82.96'] ['16.41', '17.37'] ['33.97', '2.85'] ['0.00', '0.59'] ['-101.19', '77.96'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.98', '8.90'] ['1.41', '1.41'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11'] ['93', '639', '7200'] ['110.30', '113.38', '124.09'] ['2.38', '3.41', '2.27'] ['0.82', '0.06', '0.00'] ['2.70', '3.00', '-2.43'] ['116.72', '123.60', '118.57'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816380 30 2VCV__FA__GSH 0.753 0.181 37.26 1.0 20.0 1.0 I 1223.0 FA 2.0 . True 0.074;0.093;0.144;0.104;0.073;0.079;0.089;0.094;0.129;0.097;0.194;0.112;0.091;0.15;0.105;0.077;0.096;0.093;0.097;0.087;0.078;0.133;0.101;0.099;0.095;0.088;0.106;0.124;0.129;0.195;0.186;0.119;0.088;0.08;0.086;0.092;0.095;0.102;0.157;0.115;0.08;0.157 -0.626;-0.227;0.903;-0.427;-0.52;-0.814;-0.39;-0.411;0.388;-0.34;0.966;-0.004;-0.327;0.334;-0.365;-0.693;-0.174;-0.311;-0.249;-0.644;-0.538;0.022;-0.02;-0.297;-0.654;-0.541;0.081;0.274;0.555;0.981;1.877;-0.195;-0.41;-0.866;-0.288;-0.204;-0.381;-0.133;0.159;-0.257;-0.525;nan 0.94;0.939;0.922;0.916;0.977;0.939;0.96;0.944;0.91;0.901;0.738;0.932;0.949;0.832;0.908;0.97;0.924;0.965;0.953;0.954;0.967;0.899;0.932;0.933;0.933;0.953;0.942;0.87;0.884;0.792;0.763;0.902;0.973;0.961;0.952;0.921;0.923;0.963;0.894;0.893;0.966;0.818 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.63;18.05;17.56;17.61;18.42;19.86;20.71;20.78;20.08;22.42;16.98;16.79;17.5;17.19;15.97;15.92;16.17;15.08;16.0;14.75;15.66;14.29;18.04;18.66;18.24;17.84;19.39;21.23;21.66;22.87;22.64;23.17;21.54;14.8;14.88;14.49;13.93;14.6;17.37;18.61;21.14;20.37;21.11;19.76;14.28;14.22;13.88;13.89;14.38;14.24;14.48;14.98;14.15;14.23;15.48;17.16;17.91;17.32;17.73;14.21;13.7;13.61;14.03;14.06;12.93;14.15;13.67;9.72;10.11;9.92;10.26;9.66;10.29;9.67;13.03;23.63;23.87;24.4;24.31;23.83;23.67;23.62;24.85;30.55;30.6;30.75;30.92;30.5;30.28;29.66;30.21;31.54;31.9;32.11;32.56;31.79;32.27;33.68;35.32;35.38;37.2;34.66;21.74;20.64;19.64;18.78;20.86;20.77;21.67;20.98;17.66;18.02;18.53;19.05;17.49;17.03;15.74;16.69;16.32;14.57;14.99;18.64;19.66;19.16;18.83;19.77;21.07;21.34;21.67;24.76;18.42;18.05;17.82;17.55;18.13;19.11;21.03;21.95;20.19;17.18;17.18;17.0;17.19;17.23;16.72;16.83;16.98;16.67;16.84;16.55;16.66;16.11;16.85;16.57;16.81;16.82;16.53;16.82;16.99;19.7;17.14;14.52;13.3;13.86;13.88;13.99;11.6;12.33;13.23;13.1;13.29;13.27;12.4;13.16;13.36;13.81;13.41;13.35;13.48;13.15;13.0;13.75;13.64;13.96;13.14;13.52;13.03;13.6;13.45;15.6;18.91;20.32;24.14;26.67;23.45;11.99;11.39;10.72;11.15;10.48;10.44;9.77;10.33;10.64;10.03;8.86;10.05;9.41;13.52;14.32;14.79;14.3;14.17;16.19;18.88;19.74;21.54;15.72;16.12;16.24;16.43;15.76;16.79;16.7;16.57;32.14;32.55;32.83;32.76;32.55;34.26;34.02;34.19;34.22;34.0;33.9;33.79;33.78;34.06;34.29;34.7;34.53;33.99;33.92;33.48;33.56;33.8;34.82;33.79;35.12;35.9;36.26;36.1;36.07;36.94;38.29;39.87;41.28;41.05;41.49;36.7;36.9;37.22;37.49;36.84;36.66;36.52;36.92;35.99;36.57;36.04;37.31;11.88;12.3;11.94;11.6;12.54;13.53;17.45;22.67;25.04;27.06;25.84;12.88;13.16;13.01;12.82;13.94;14.58;13.55;12.02;11.05;11.19;11.93;11.8;11.29;10.69;14.1;13.87;9.08;11.93;12.98;13.43;13.41;14.73;15.1;15.55;15.49;15.17;16.31;16.96;17.64;17.78;17.11;16.36;17.59;15.31;22.96;23.92;24.3;24.1;23.94;23.86;24.4;25.13;20.7;20.27;19.72;19.03;20.6;20.58;22.98;24.43;23.65;20.0;19.99;19.32;19.97;20.42;21.74;25.12;26.53;26.67;25.68;27.06;18.26;16.99;16.26;15.82;17.01;16.89;15.65;15.87;16.02;15.92;16.21;17.53;39.64;39.81;38.94;38.49;38.27;38.58;38.22;38.2;38.17;38.03;39.84;39.59;39.76;39.88;40.28;39.75;39.86;39.01;39.25;39.81;38.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;6;9;12;12;12;12;9;10;5;6;9;9;10;12;13;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_I:HIS.8-.;2VCV_I:TYR.9-.;2VCV_I:PHE.10-.;2VCV_I:ARG.13-.;2VCV_I:GLY.14-.;2VCV_I:ARG.15-.;2VCV_I:MET.16-.;2VCV_I:ILE.19-.;2VCV_I:ILE.35-.;2VCV_I:LEU.41-.;2VCV_I:ARG.45-.;2VCV_I:LEU.50-.;2VCV_I:PHE.52-.;2VCV_I:GLN.53-.;2VCV_I:GLN.54-.;2VCV_I:VAL.55-.;2VCV_I:PRO.56-.;2VCV_I:MET.57-.;2VCV_I:VAL.66-.;2VCV_I:GLN.67-.;2VCV_I:THR.68-.;2VCV_I:ARG.69-.;2VCV_I:ALA.70-.;2VCV_I:ILE.71-.;2VCV_I:GLU.104-.;2VCV_I:LEU.107-.;2VCV_I:ALA.216-.;2VCV_I:ILE.219-.;2VCV_I:PHE.220-.;2VCV_I:ARG.221-.;2VCV_I:PHE.222-.;2VCV_J:ARG.69-.;2VCV_J:MET.94-.;2VCV_J:GLU.97-.;2VCV_J:GLY.98-.;2VCV_J:ALA.100-.;2VCV_J:ASP.101-.;2VCV_J:MET.105-.;2VCV_J:LYS.127-.;2VCV_J:ARG.131-.;2VCV_J:TYR.132-.;2VCV_GA:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False FA . 2.0 20.0 20.0 0.0 False 37.66;38.97;38.98;39.46;38.45;38.36;37.77;37.12;37.34;36.8;36.41;35.31;32.6;36.24;37.44;36.18;36.64;37.72;38.02;37.68 37.65999984741211;38.970001220703125;38.980003356933594;39.46000289916992;38.45000076293945;38.36000061035156;37.77000045776367;37.119998931884766;37.34000015258789;36.79999923706055;36.40999984741211;35.30999755859375;32.599998474121094;36.2400016784668;37.44000244140625;36.18000030517578;36.63999938964844;37.720001220703125;38.02000045776367;37.68000030517578 16.45499897003174;16.690000534057617;16.35999870300293;16.549999237060547;15.479999542236328;17.110000610351562;17.1850004196167;18.829999923706055;21.030000686645508;21.030000686645508;27.769999504089355;30.390000343322754;26.105000495910645;22.64000129699707;20.190000534057617;33.9900016784668;33.6200008392334;32.43499946594238;26.864999771118164;29.9350004196167 False 20.0 20.0 0.0 1.130598068237305 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_FA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__5__1.I_1.J__1.FA_1.GA 2vcv 5 holo 35 23 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.FA;1.GA I;I 2;3 2vcv__5__1.FA 1 FA GSH SMALLMOLECULE cofactor 11 -53.1665;63.92989999999999;106.17215000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.I_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.I_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.I_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.I_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.I_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.I_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.I_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.I_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.I_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.I_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.I_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.I_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.ZA;1.GA I;I 4;3 1.I_68_64;1.I_54_50;1.I_67_63;1.I_45_41;1.I_55_51;1.I_69_65;1.I_15_11;1.J_127_123;1.J_131_127 1.I_9_5;1.I_10_6;1.I_14_10;1.I_15_11;1.I_41_37;1.I_45_41;1.I_52_48;1.I_53_49;1.I_54_50;1.I_55_51;1.I_56_52;1.I_66_62;1.I_67_63;1.I_68_64;1.I_69_65;1.I_220_216;1.J_97_93;1.J_101_97;1.J_127_123;1.J_131_127 15.0 3.09 18.0 1.29 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '367', '928', '1831', '1178', '1624'] ['58.36', '59.54', '75.94', '76.37', '52.72', '42.15', '42.17', '18.65', '17.52'] ['22.04', '19.89', '30.14', '30.11', '8.44', '5.16', '5.31', '8.43', '7.19'] ['3.31', '3.85', '2.52', '0.66', '1.17', '20.77', '14.67', '0.01', '0.02'] ['1.82', '0.30', '0.91', '0.68', '0.54', '0.00', '0.00', '4.33', '3.88'] ['-66.60', '114.36', '170.72', '-8.32', '-116.02', '-131.65', '47.86', '-155.38', '23.01'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.93', '9.05'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.03', '0.03', '0.34', '0.28'] ['2.33', '-2.37', '2.52', '2.15'] ['121.33', '118.71', '117.02', '120.19'] ['HG13'] ['1.82'] ['0.62'] ['52'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816382 32 2VCV__IA__GSH 0.9 0.132 27.25 1.0 20.0 1.0 K 1223.0 IA 2.0 . True 0.089;0.098;0.157;0.076;0.076;0.083;0.082;0.076;0.114;0.091;0.166;0.114;0.099;0.096;0.105;0.085;0.073;0.085;0.079;0.077;0.142;0.082;0.068;0.076;0.092;0.081;0.122;0.135;0.292;0.213;0.128;0.06;0.065;0.06;0.075;0.064;0.094;0.106;0.104;0.099;0.173 -0.363;-0.112;1.204;-0.861;-0.466;-0.752;-0.529;-0.822;0.046;-0.474;0.533;0.04;-0.142;-0.505;-0.365;-0.516;-0.605;-0.469;-0.769;-0.558;0.161;-0.407;-1.005;-0.922;-0.452;-0.698;0.228;0.694;2.483;2.503;-0.056;-0.964;-1.078;-0.752;-0.55;-0.876;-0.407;-0.584;-0.427;-0.089;nan 0.925;0.929;0.915;0.956;0.953;0.943;0.964;0.954;0.892;0.931;0.801;0.929;0.951;0.917;0.931;0.95;0.97;0.962;0.943;0.961;0.899;0.942;0.97;0.957;0.948;0.966;0.883;0.8;0.715;0.662;0.894;0.981;0.966;0.965;0.962;0.971;0.959;0.929;0.91;0.942;0.805 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.55;18.27;18.19;17.73;18.66;19.51;20.55;19.75;20.07;20.18;17.87;18.04;18.85;19.07;16.98;15.82;13.64;13.81;14.73;13.79;14.77;14.3;19.57;19.89;19.81;19.76;20.38;22.01;21.93;22.23;24.15;23.0;23.08;16.31;15.65;15.28;15.34;15.61;14.82;15.82;16.88;17.59;16.58;18.83;14.78;13.98;13.61;13.08;13.24;13.14;12.9;12.78;13.07;13.07;15.26;16.25;17.4;15.12;17.98;13.22;12.41;12.53;12.29;12.28;11.91;13.52;6.22;11.28;11.76;12.56;13.03;11.36;10.68;12.0;11.36;22.19;22.71;23.61;23.62;22.56;21.25;22.47;19.41;28.15;28.38;28.32;28.01;28.3;28.54;28.02;28.27;30.0;30.2;30.25;30.0;30.5;31.61;34.2;34.58;35.63;35.37;36.5;19.0;17.94;17.23;17.6;18.1;17.52;19.03;17.59;15.74;16.43;16.6;17.11;15.74;15.5;14.71;15.62;15.13;14.78;15.57;17.02;17.19;17.17;17.49;17.2;17.47;19.05;20.25;20.67;16.83;17.39;16.92;17.08;17.26;19.48;20.56;22.56;20.63;17.02;16.2;16.12;16.36;16.5;15.67;16.63;15.99;15.98;15.93;16.11;16.19;15.56;15.75;15.71;15.93;15.66;15.47;15.79;16.18;18.64;15.37;14.79;13.89;13.65;12.83;13.86;14.53;14.23;14.71;13.51;12.98;13.11;12.33;11.89;13.2;15.47;13.5;11.46;11.07;10.41;9.97;11.53;14.51;19.14;25.48;26.55;28.01;27.26;9.68;9.55;10.18;9.51;8.5;10.8;11.49;11.78;12.48;11.72;10.88;12.14;11.59;12.43;13.55;14.13;13.55;13.46;15.29;16.39;17.0;20.08;16.09;16.64;17.0;17.36;16.6;17.26;17.74;16.71;17.38;17.72;18.09;17.9;18.21;18.4;19.84;19.58;40.35;40.7;41.42;41.39;40.57;40.33;40.1;40.25;42.16;43.01;43.75;44.08;42.72;42.87;42.52;42.54;42.48;42.43;42.48;44.63;45.59;45.92;46.19;45.74;46.64;48.56;49.78;50.53;51.28;50.6;46.23;46.4;46.61;46.68;46.41;45.96;46.12;45.87;45.63;46.09;46.05;46.58;11.29;11.24;10.77;10.06;12.2;13.93;17.8;25.87;26.51;26.93;28.44;11.82;12.51;11.8;10.87;12.29;13.13;14.03;11.34;10.58;10.75;11.0;11.33;10.83;11.04;12.88;13.21;12.82;10.51;10.2;10.09;9.35;11.11;11.36;11.29;11.96;10.85;11.47;11.58;12.05;11.44;11.38;11.9;12.06;11.59;12.0;12.5;12.85;13.13;12.54;12.45;12.95;12.32;19.55;19.38;18.75;18.62;19.24;19.85;22.14;21.84;23.06;18.24;18.18;17.58;18.15;18.04;19.4;22.53;23.02;22.89;22.89;23.72;16.82;16.37;16.35;16.79;15.95;15.29;15.34;13.79;15.5;14.72;13.92;15.76;39.66;39.63;39.25;38.79;38.97;38.99;39.14;39.85;39.44;38.79;39.66;40.31;40.61;40.02;39.71;39.68;39.3;39.2;39.14;41.22;39.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;10;8;12;6;9;10;9;9;9;12;12;12;12;9;10;5;6;9;9;10;12;13;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;9;7;11;5;8;9;8;8;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;9;7;11;5;8;9;8;8;8;11;11;12;11;8;9;4;5;8;8;9;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_K:HIS.8-.;2VCV_K:TYR.9-.;2VCV_K:PHE.10-.;2VCV_K:ARG.13-.;2VCV_K:GLY.14-.;2VCV_K:ARG.15-.;2VCV_K:MET.16-.;2VCV_K:ILE.19-.;2VCV_K:ILE.35-.;2VCV_K:LEU.41-.;2VCV_K:ARG.45-.;2VCV_K:LEU.50-.;2VCV_K:PHE.52-.;2VCV_K:GLN.53-.;2VCV_K:GLN.54-.;2VCV_K:VAL.55-.;2VCV_K:PRO.56-.;2VCV_K:MET.57-.;2VCV_K:GLN.67-.;2VCV_K:THR.68-.;2VCV_K:ARG.69-.;2VCV_K:ALA.70-.;2VCV_K:ILE.71-.;2VCV_K:GLU.104-.;2VCV_K:LEU.107-.;2VCV_K:LEU.108-.;2VCV_K:ILE.219-.;2VCV_K:PHE.220-.;2VCV_K:ARG.221-.;2VCV_K:PHE.222-.;2VCV_L:ARG.69-.;2VCV_L:MET.94-.;2VCV_L:GLU.97-.;2VCV_L:GLY.98-.;2VCV_L:ALA.100-.;2VCV_L:ASP.101-.;2VCV_L:LEU.102-.;2VCV_L:LYS.127-.;2VCV_L:ARG.131-.;2VCV_L:TYR.132-.;2VCV_JA:ASD..-. 0.0 0.0 2.0 0.0 0.0 False False IA . 2.0 20.0 20.0 0.0 False 25.02;24.46;22.77;18.42;20.83;25.0;25.89;26.5;25.82;28.23;29.49;29.85;27.12;29.51;31.55;30.56;30.79;31.41;30.82;31.01 25.020000457763672;24.459999084472656;22.770000457763672;18.420000076293945;20.829999923706055;25.0;25.889999389648438;26.5;25.81999969482422;28.23000144958496;29.489999771118164;29.849998474121094;27.1200008392334;29.510000228881836;31.549999237060547;30.559999465942383;30.790000915527344;31.40999984741211;30.81999969482422;31.010000228881836 14.789999961853027;15.989999771118164;15.514999866485596;15.514999866485596;15.620000839233398;16.265000343322754;16.960000038146973;17.44499969482422;22.664999961853027;20.559999465942383;23.9350004196167;25.420000076293945;22.889999389648438;22.559999465942383;20.559999465942383;29.015000343322754;29.015000343322754;26.265000343322754;25.0;25.78499984741211 False 20.0 20.0 0.0 1.15708589553833 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_IA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__6__1.K_1.L__1.IA_1.JA 2vcv 6 holo 35 21 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.IA;1.JA K;K 2;3 2vcv__6__1.IA 1 IA GSH SMALLMOLECULE cofactor 11 11.44725;46.447750000000006;34.41625 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 15 1.K_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.K_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.K_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.K_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.K_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.K_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.K_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.K_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.K_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.K_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.K_15_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.K_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.K_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.L_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.L_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.CB;1.BB;1.JA L;K;K 4;4;3 1.K_15_11;1.K_68_64;1.K_67_63;1.K_45_41;1.K_55_51;1.K_69_65;1.K_53_49;1.L_131_127 1.K_9_5;1.K_10_6;1.K_14_10;1.K_15_11;1.K_41_37;1.K_45_41;1.K_52_48;1.K_53_49;1.K_54_50;1.K_55_51;1.K_56_52;1.K_66_62;1.K_67_63;1.K_68_64;1.K_69_65;1.K_220_216;1.L_97_93;1.L_101_97;1.L_127_123;1.L_131_127 15.0 3.0 18.0 1.28 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '439', '42', '47', '928', '1831'] ['62.03', '64.58', '69.50', '68.55', '63.89', '44.96', '34.07', '34.45'] ['17.90', '15.73', '29.99', '29.99', '25.03', '22.37', '5.72', '5.99'] ['9.83', '4.04', '0.05', '0.64', '12.58', '3.02', '12.65', '6.91'] ['1.82', '0.15', '1.14', '1.14', '0.00', '2.13', '0.00', '0.11'] ['-73.11', '106.47', '164.22', '-16.20', '145.60', '-92.54', '-139.77', '40.09'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.00'] ['8.43', '9.05'] ['1.40', '1.41'] ['O12,C1,CA1', 'CG1,CB1,CA1', 'O32,C3,CA3'] ['639', '29', '303'] ['113.38', '113.84', '112.74'] ['3.41', '2.33', '3.47'] ['0.09', '1.98', '0.30'] ['2.62', '-2.61', '2.44'] ['122.30', '107.75', '121.23'] ['O32'] ['2.52'] ['0.43'] ['216'] yes ['CA1'] ['WRONG HAND'] Some GSH -1816384 34 2VCV__KA__GSH 0.858 0.167 28.33 1.0 20.0 1.0 L 1223.0 KA 2.0 . True 0.085;0.072;0.076;0.077;0.104;0.066;0.097;0.09;0.09;0.133;0.08;0.071;0.095;0.077;0.086;0.102;0.088;0.152;0.087;0.085;0.084;0.067;0.092;0.083;0.099;0.102;0.077;0.094;0.128;0.079;0.073;0.109;0.116;0.095;0.108;0.139;0.176;0.299;0.212;0.136 -0.795;-0.537;-0.53;-0.668;-0.093;-1.166;-0.536;-0.296;-0.296;0.647;-0.799;-0.555;-0.567;-0.628;-0.594;-0.228;-0.541;0.316;-0.564;-0.466;-0.691;-0.955;-0.36;-0.418;-0.192;-0.138;-0.8;-0.225;-0.056;-0.468;-0.89;-0.456;0.085;-0.385;0.122;0.616;1.645;2.591;2.48;nan 0.962;0.971;0.98;0.959;0.956;0.963;0.93;0.935;0.947;0.923;0.957;0.982;0.959;0.983;0.958;0.959;0.944;0.879;0.955;0.959;0.938;0.963;0.955;0.962;0.947;0.907;0.959;0.961;0.894;0.939;0.965;0.917;0.937;0.935;0.932;0.862;0.842;0.709;0.691;0.863 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.91;10.63;10.74;10.07;11.17;10.03;11.81;15.0;14.22;10.78;11.52;12.35;12.8;11.65;11.47;11.07;10.65;11.41;11.46;11.75;11.85;12.09;11.28;12.46;13.33;10.53;14.22;15.5;15.01;15.65;14.75;16.32;18.21;16.42;15.85;14.85;14.55;14.63;15.04;14.76;17.36;19.13;20.58;14.17;14.51;14.22;14.89;14.06;15.57;18.7;19.31;19.27;20.09;20.23;14.07;13.29;13.27;13.1;12.93;12.85;12.42;12.49;14.03;13.74;13.5;12.72;15.16;15.45;15.71;16.25;14.99;14.0;13.41;12.96;12.75;13.64;14.48;14.44;16.22;16.79;16.36;16.04;18.1;20.17;21.54;22.67;21.41;23.5;22.12;13.92;13.6;13.38;13.46;13.12;12.14;12.44;13.57;13.99;12.53;15.66;13.35;13.47;13.17;12.83;13.2;13.48;12.28;12.25;13.56;13.87;15.41;19.38;21.78;21.98;22.45;11.6;10.77;10.02;10.31;10.55;10.79;10.87;9.54;8.49;8.24;7.71;7.17;7.73;8.14;9.22;9.48;16.21;16.08;16.53;15.95;16.21;15.66;15.58;16.12;17.67;17.89;18.41;18.23;17.77;17.68;17.27;17.82;18.91;20.2;19.81;20.75;19.7;21.26;22.16;23.5;23.76;24.58;25.13;16.07;15.38;15.12;14.51;14.89;14.63;13.22;13.66;13.97;13.69;13.59;13.82;12.99;12.58;12.64;11.17;10.81;10.83;11.0;13.92;13.44;13.42;13.66;13.54;13.48;13.92;11.83;14.08;13.51;13.16;12.82;13.01;13.72;14.08;14.01;16.04;13.07;12.71;12.37;12.33;11.47;12.6;11.73;12.82;12.63;12.8;13.22;12.53;12.49;11.97;13.0;14.04;14.65;14.95;15.41;14.59;15.62;17.98;19.14;16.14;15.05;15.01;16.03;15.08;14.39;13.87;14.03;12.98;12.57;12.52;13.1;12.73;14.54;13.02;14.79;12.2;12.14;11.6;10.64;12.67;13.51;13.46;11.29;11.24;10.77;10.06;12.2;13.93;17.8;25.87;26.51;26.93;28.44;10.08;10.31;10.33;10.58;10.21;9.82;10.13;10.13;10.4;9.59;8.71;9.7;8.41;16.63;17.01;17.15;16.42;16.87;18.89;20.85;24.19;21.13;20.34;20.78;21.14;21.01;21.1;20.13;21.29;20.76;22.13;22.92;23.68;23.79;22.88;23.14;23.69;23.76;31.15;31.29;31.44;30.94;31.32;33.21;33.62;34.51;34.57;33.38;33.25;33.49;32.88;35.79;36.86;37.93;37.97;36.62;36.41;35.56;35.67;35.38;35.71;35.68;39.14;40.48;40.85;40.88;40.39;41.14;41.48;44.21;44.75;45.12;44.75;41.3;41.62;41.95;42.27;41.66;41.83;41.68;42.2;41.41;42.03;41.69;42.16;35.7;35.3;34.12;33.37;32.97;33.21;33.12;32.84;32.72;32.24;36.11;36.41;36.02;35.92;35.36;34.88;34.18;34.19;34.41;36.79;32.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;10;9;9;6;9;12;12;12;21 9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;21 9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;9;8;8;5;8;11;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_K:GLU.97-.;2VCV_K:GLY.98-.;2VCV_K:ALA.100-.;2VCV_K:ASP.101-.;2VCV_K:MET.105-.;2VCV_K:LYS.127-.;2VCV_K:ARG.131-.;2VCV_K:TYR.132-.;2VCV_L:TYR.9-.;2VCV_L:PHE.10-.;2VCV_L:ARG.13-.;2VCV_L:GLY.14-.;2VCV_L:ARG.15-.;2VCV_L:MET.16-.;2VCV_L:ILE.19-.;2VCV_L:ILE.35-.;2VCV_L:LEU.41-.;2VCV_L:ARG.45-.;2VCV_L:LEU.50-.;2VCV_L:PHE.52-.;2VCV_L:GLN.53-.;2VCV_L:GLN.54-.;2VCV_L:VAL.55-.;2VCV_L:PRO.56-.;2VCV_L:MET.57-.;2VCV_L:VAL.66-.;2VCV_L:GLN.67-.;2VCV_L:THR.68-.;2VCV_L:ARG.69-.;2VCV_L:ALA.70-.;2VCV_L:ILE.71-.;2VCV_L:GLU.104-.;2VCV_L:LEU.107-.;2VCV_L:LEU.108-.;2VCV_L:ALA.216-.;2VCV_L:ILE.219-.;2VCV_L:PHE.220-.;2VCV_L:ARG.221-.;2VCV_L:PHE.222-.;2VCV_LA:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False KA . 2.0 20.0 20.0 0.0 False 27.4;27.29;26.33;27.62;23.96;28.1;29.06;29.31;29.74;29.55;29.22;28.87;25.31;28.5;31.07;29.58;29.13;29.77;27.35;29.47 27.399999618530273;27.290000915527344;26.329999923706055;27.6200008392334;23.959999084472656;28.100000381469727;29.059999465942383;29.309999465942383;29.740001678466797;29.549999237060547;29.220001220703125;28.869998931884766;25.309999465942383;28.5;31.06999969482422;29.579999923706055;29.130001068115234;29.770000457763672;27.349998474121094;29.469999313354492 13.100000381469727;13.394999980926514;13.199999809265137;13.199999809265137;13.220000267028809;13.59000015258789;14.019999980926514;15.40999984741211;20.680001258850098;19.06999969482422;23.104999542236328;23.959999084472656;19.309999465942383;21.40999984741211;21.290000915527344;28.684999465942383;28.300000190734863;23.630000114440918;21.369999885559082;20.23000144958496 False 20.0 20.0 0.0 1.1129791736602783 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_KA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__6__1.K_1.L__1.KA_1.LA 2vcv 6 holo 35 18 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.KA;1.LA L;L 2;3 2vcv__6__1.KA 1 KA GSH SMALLMOLECULE cofactor 11 -7.673;49.8405;24.52805 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 12 1.L_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.L_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.L_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.L_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.L_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.L_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.L_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.L_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.L_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.L_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.L_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.K_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.K;1.L K;L 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.LA;1.BB;1.CB L;K;L 3;4;4 1.L_53_49;1.L_68_64;1.L_54_50;1.L_45_41;1.L_69_65;1.L_55_51;1.L_67_63;1.K_131_127 1.K_97_93;1.K_101_97;1.K_127_123;1.K_131_127;1.L_9_5;1.L_14_10;1.L_15_11;1.L_41_37;1.L_45_41;1.L_52_48;1.L_53_49;1.L_54_50;1.L_55_51;1.L_56_52;1.L_66_62;1.L_67_63;1.L_68_64;1.L_69_65;1.L_220_216 15.0 3.11 18.0 1.42 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '439', '367', '928', '1831'] ['52.30', '52.58', '84.05', '84.07', '60.26', '25.26', '24.99'] ['29.61', '26.81', '30.24', '30.15', '23.64', '6.38', '6.83'] ['8.06', '0.16', '0.68', '7.05', '5.35', '3.81', '0.02'] ['1.82', '1.18', '0.46', '0.23', '0.27', '0.32', '0.33'] ['-55.23', '125.29', '178.87', '-0.61', '-141.56', '-148.61', '30.57'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.86', '9.39'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1'] ['639', '7200', '29'] ['113.38', '124.09', '113.84'] ['3.41', '2.27', '2.33'] ['0.04', '0.00', '1.13'] ['3.52', '-3.07', '-2.24'] ['125.36', '117.12', '108.61'] ['HG13'] ['1.93'] ['0.49'] ['157'] yes ['CA1'] ['WRONG HAND'] Some GSH -1816386 36 2VCV__PA__GSH 0.894 0.136 28.15 1.0 20.0 1.0 P 1223.0 PA 2.0 . True 0.1;0.091;0.075;0.106;0.068;0.089;0.09;0.1;0.086;0.102;0.133;0.098;0.101;0.087;0.104;0.102;0.103;0.14;0.181;0.118;0.095;0.101;0.084;0.094;0.073;0.102;0.105;0.083;0.093;0.135;0.088;0.074;0.068;0.116;0.08;0.095;0.169;0.175;0.244;0.396;0.163;0.161 -0.172;-0.71;-0.484;0.081;-0.812;-0.39;-0.817;-0.489;-0.388;-0.021;0.647;-0.52;-0.02;-0.69;-0.093;-0.228;-0.205;0.622;0.765;0.13;-0.234;-0.427;-0.691;-0.316;-0.605;-0.133;-0.071;-0.707;-0.245;0.053;-0.285;-0.868;-0.989;-0.357;-0.72;-0.385;1.365;1.438;3.223;4.093;1.343;nan 0.958;0.958;0.948;0.92;0.968;0.96;0.943;0.943;0.972;0.936;0.858;0.956;0.956;0.945;0.972;0.955;0.919;0.906;0.788;0.923;0.955;0.934;0.963;0.948;0.959;0.967;0.942;0.972;0.959;0.897;0.961;0.967;0.976;0.896;0.965;0.922;0.821;0.854;0.737;0.549;0.688;0.797 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.78;11.47;11.53;11.65;11.82;11.7;13.33;15.83;10.29;10.3;10.49;9.7;10.05;10.43;10.57;10.85;13.04;10.04;10.36;10.35;10.63;11.36;12.16;12.52;13.48;11.77;12.74;12.72;12.56;11.84;13.5;13.81;15.33;16.65;13.92;15.21;14.79;15.13;14.96;16.13;18.32;17.67;14.25;14.86;14.45;14.23;15.07;16.77;19.48;21.51;21.84;14.17;13.41;12.53;11.59;13.22;15.43;19.21;21.01;20.74;19.99;19.35;11.62;11.64;11.87;11.06;11.78;11.45;13.21;12.53;11.61;11.26;13.21;12.13;17.93;17.76;18.82;18.47;16.68;14.56;12.66;12.27;12.07;11.17;13.11;13.89;19.57;20.96;21.4;21.19;21.47;22.69;24.14;24.18;24.67;24.01;23.79;18.97;17.64;17.15;17.25;17.73;16.03;15.28;14.69;14.81;13.11;13.97;16.47;16.39;16.24;15.9;16.25;15.67;15.27;15.13;16.03;16.28;18.08;19.89;20.32;21.01;21.09;14.44;13.92;13.41;13.27;14.25;14.67;14.42;15.11;10.31;10.49;10.76;9.46;10.79;10.78;10.18;11.09;23.35;23.82;23.87;23.82;23.65;24.02;23.67;23.77;25.59;25.22;24.88;24.86;24.99;25.08;23.91;25.1;22.2;23.14;23.19;23.4;23.24;24.62;28.3;30.68;31.29;32.59;30.8;16.92;15.23;15.08;14.7;15.06;13.51;11.64;12.65;12.95;12.85;12.96;11.96;12.61;12.8;13.94;12.37;13.82;12.76;13.52;13.71;14.33;14.21;14.55;15.26;17.27;19.06;20.31;22.25;13.92;13.07;12.44;10.96;13.74;14.37;13.85;16.3;12.79;12.44;12.39;12.95;12.61;12.31;12.72;12.73;12.87;13.23;13.29;12.98;12.99;12.34;13.28;13.63;13.81;13.74;13.53;14.1;14.92;17.65;18.22;14.23;13.88;13.63;13.95;13.73;15.19;12.78;13.3;13.11;12.61;12.6;13.41;13.17;13.78;13.91;14.5;12.27;11.68;11.36;10.49;11.69;13.64;11.3;10.86;11.1;10.14;9.63;10.67;12.38;14.14;23.22;23.09;23.91;24.93;9.74;9.57;9.31;7.99;10.12;9.38;9.48;9.16;9.93;9.62;8.66;9.17;11.08;9.13;8.62;8.59;8.3;8.07;7.58;5.46;5.8;16.41;17.58;17.95;18.36;17.53;17.95;20.29;20.39;21.86;20.93;21.35;22.24;22.21;21.36;21.0;21.34;21.16;23.07;24.42;25.61;25.78;24.41;23.78;23.71;24.01;47.85;48.35;48.85;48.88;48.28;52.71;53.33;53.86;53.97;53.27;53.06;53.35;52.71;54.46;55.03;55.46;55.58;55.04;55.36;55.63;55.72;55.34;55.83;55.43;55.88;56.38;56.54;56.71;56.45;56.74;56.76;57.59;57.74;57.98;57.24;56.63;56.62;56.66;56.63;56.67;56.53;56.46;56.43;55.93;56.28;56.01;56.73;47.6;47.4;46.54;45.97;45.46;45.53;45.42;45.09;45.09;45.53;47.64;48.08;48.46;47.96;47.58;47.19;46.83;46.53;46.79;48.83;43.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;6;9;12;12;12;21 8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;5;8;11;11;12;21 8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;5;8;11;11;12;21 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_O:MET.94-.;2VCV_O:GLU.97-.;2VCV_O:GLY.98-.;2VCV_O:ALA.100-.;2VCV_O:ASP.101-.;2VCV_O:MET.105-.;2VCV_O:LYS.127-.;2VCV_O:ARG.131-.;2VCV_O:TYR.132-.;2VCV_P:TYR.9-.;2VCV_P:PHE.10-.;2VCV_P:ARG.13-.;2VCV_P:GLY.14-.;2VCV_P:ARG.15-.;2VCV_P:MET.16-.;2VCV_P:ILE.19-.;2VCV_P:ILE.35-.;2VCV_P:LEU.41-.;2VCV_P:ARG.45-.;2VCV_P:LEU.50-.;2VCV_P:PHE.52-.;2VCV_P:GLN.53-.;2VCV_P:GLN.54-.;2VCV_P:VAL.55-.;2VCV_P:PRO.56-.;2VCV_P:MET.57-.;2VCV_P:VAL.66-.;2VCV_P:GLN.67-.;2VCV_P:THR.68-.;2VCV_P:ARG.69-.;2VCV_P:ALA.70-.;2VCV_P:ILE.71-.;2VCV_P:LEU.72-.;2VCV_P:GLU.104-.;2VCV_P:LEU.107-.;2VCV_P:LEU.108-.;2VCV_P:ALA.216-.;2VCV_P:ILE.219-.;2VCV_P:PHE.220-.;2VCV_P:ARG.221-.;2VCV_P:PHE.222-.;2VCV_QA:ASD..-. 0.0 0.0 0.0 0.0 0.0 False False PA . 2.0 20.0 20.0 0.0 False 26.04;25.7;24.95;27.33;24.04;25.07;23.15;24.07;21.88;25.51;28.16;29.11;26.24;28.32;30.47;32.14;33.91;35.65;35.73;35.47 26.040000915527344;25.700000762939453;24.94999885559082;27.329999923706055;24.040000915527344;25.06999969482422;23.149999618530273;24.06999969482422;21.8799991607666;25.510000228881836;28.15999984741211;29.110000610351562;26.240001678466797;28.31999969482422;30.469999313354492;32.13999938964844;33.90999984741211;35.64999771118164;35.72999954223633;35.470001220703125 13.190000057220459;13.779999732971191;13.779999732971191;13.880000114440918;13.565000057220459;15.299999713897705;14.065000057220459;16.030000686645508;20.31999969482422;16.649999618530273;23.90999984741211;25.06999969482422;21.44499969482422;23.790000915527344;21.010000228881836;27.740001678466797;27.950000762939453;25.09000015258789;21.510000228881836;25.079999923706055 False 20.0 20.0 0.0 1.126978635787964 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_PA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__8__1.O_1.P__1.PA_1.QA 2vcv 8 holo 36 24 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.PA;1.QA P;P 2;3 2vcv__8__1.PA 1 PA GSH SMALLMOLECULE cofactor 11 -8.7203;-7.51825;5.024300000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 14 1.P_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.P_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.P_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.P_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.P_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.P_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.P_54_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.P_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.P_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.P_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.P_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.P_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.O_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.O_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.GB;1.QA;1.FB P;P;O 4;3;4 1.O_127_123;1.O_131_127;1.P_15_11;1.P_68_64;1.P_54_50;1.P_45_41;1.P_69_65;1.P_55_51;1.P_67_63 1.O_97_93;1.O_101_97;1.O_127_123;1.O_131_127;1.P_9_5;1.P_10_6;1.P_14_10;1.P_15_11;1.P_41_37;1.P_45_41;1.P_52_48;1.P_53_49;1.P_54_50;1.P_55_51;1.P_56_52;1.P_66_62;1.P_67_63;1.P_68_64;1.P_69_65;1.P_220_216 15.0 3.07 18.0 1.33 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['90.05', '96.87'] ['31.05', '30.14'] ['12.33', '1.94'] ['0.00', '0.74'] ['-122.82', '56.78'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.86', '9.00'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'O32,C3,CA3'] ['639', '7200', '372', '303'] ['113.38', '124.09', '113.04', '112.74'] ['3.41', '2.27', '2.23', '3.47'] ['0.05', '0.00', '0.89', '0.16'] ['2.87', '-2.41', '-2.97', '2.11'] ['123.17', '118.61', '106.39', '120.07'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816388 38 2VCV__U__GSH 0.851 0.129 31.37 1.0 20.0 1.0 C 1223.0 U 2.0 . True 0.098;0.119;0.188;0.12;0.072;0.126;0.099;0.094;0.145;0.114;0.116;0.13;0.063;0.122;0.075;0.097;0.109;0.109;0.121;0.102;0.098;0.125;0.066;0.095;0.103;0.138;0.123;0.275;0.28;0.307;0.215;0.129;0.09;0.105;0.084;0.065;0.107;0.085;0.126;0.083 -0.205;0.369;1.923;-0.18;-0.537;-0.087;-0.192;-0.411;0.753;0.04;-0.241;0.398;-0.977;-0.101;-0.831;-0.249;0.069;0.006;0.284;-0.411;-0.147;-0.102;-0.733;-0.388;-0.206;-0.047;0.242;3.721;4.058;2.715;2.55;-0.04;-0.725;0.052;-0.367;-0.86;-0.034;-0.889;-0.087;-0.456 0.927;0.921;0.801;0.884;0.952;0.87;0.953;0.945;0.875;0.871;0.866;0.911;0.967;0.901;0.954;0.917;0.929;0.941;0.939;0.936;0.929;0.908;0.97;0.941;0.933;0.813;0.897;0.734;0.581;0.653;0.789;0.914;0.955;0.893;0.932;0.955;0.926;0.949;0.908;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.93;21.54;21.62;21.2;21.54;21.34;22.42;22.59;23.3;22.24;21.7;22.23;23.08;23.18;21.76;21.27;21.29;20.0;19.7;19.58;20.54;20.64;24.13;25.13;25.17;25.0;25.91;27.36;29.08;29.48;30.1;29.9;29.3;22.66;22.59;22.3;22.08;22.49;23.16;23.2;23.02;22.04;21.44;22.0;22.0;21.56;21.29;21.29;20.94;20.66;19.94;20.34;20.85;21.88;24.2;26.46;26.88;26.37;26.97;19.35;18.57;18.01;18.51;18.32;18.31;18.34;16.67;14.86;15.18;14.98;13.89;15.36;15.06;15.03;15.25;27.24;27.39;27.54;27.58;27.19;27.0;27.27;27.62;27.37;27.15;27.27;26.99;27.23;27.21;27.38;26.69;29.37;30.08;30.42;30.62;30.32;30.67;32.1;32.66;33.43;33.63;33.3;20.86;18.93;18.43;17.77;18.85;18.26;16.38;18.41;16.47;16.27;16.71;16.84;15.4;14.74;14.12;13.36;12.24;12.51;12.24;17.01;17.78;17.39;17.79;18.52;19.68;21.37;24.18;20.91;17.04;16.77;16.36;15.75;16.94;17.99;19.33;20.16;18.53;16.53;16.56;16.62;16.98;16.47;16.26;16.33;16.68;16.41;16.51;16.13;16.75;15.5;16.55;17.22;17.77;18.29;18.14;17.94;18.26;22.47;20.73;18.45;17.71;17.31;17.03;18.21;16.07;18.37;16.35;15.47;15.49;14.99;15.26;14.83;13.21;14.04;13.77;15.27;15.28;14.59;14.86;15.42;16.78;15.76;14.2;14.26;13.36;13.09;14.44;15.35;16.42;22.18;24.3;24.96;25.83;12.76;12.29;11.84;11.12;12.28;11.83;12.25;12.49;12.87;12.35;12.19;12.17;13.64;12.37;12.25;11.86;12.15;12.02;12.12;11.71;10.23;27.82;28.86;29.28;29.68;28.89;29.73;31.71;33.04;32.53;35.85;36.91;37.83;37.85;36.87;36.69;36.42;36.7;57.43;57.95;58.47;58.5;57.9;57.9;57.86;57.86;59.06;59.71;60.08;60.14;59.79;60.18;60.28;60.6;60.41;60.78;60.35;60.52;60.89;61.01;61.08;60.96;61.45;62.39;63.3;63.77;64.12;63.99;61.23;61.45;61.52;61.55;61.56;61.54;61.49;61.55;61.83;61.93;61.93;61.6;13.36;12.96;12.43;12.1;13.42;15.75;17.9;21.85;24.12;26.7;24.7;10.5;11.98;11.65;11.27;11.86;13.97;15.48;15.85;15.51;12.27;12.64;13.09;13.5;13.91;14.39;14.77;14.86;14.14;14.93;15.03;15.41;15.71;14.79;14.2;14.28;14.2;17.5;18.42;17.72;17.53;18.64;19.28;21.93;22.2;17.83;17.36;16.78;16.15;17.26;17.79;18.76;20.84;20.82;17.14;16.74;15.97;16.0;16.87;17.82;21.31;22.72;23.32;23.1;23.97;15.11;14.71;14.96;15.4;14.17;13.92;13.89;13.61;13.65;14.74;14.92;13.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;12;12;12;12;10;5;6;9;9;10;12;13 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;11;12;11;9;4;5;8;8;9;11;12 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;11;11;12;11;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_C:HIS.8-.;2VCV_C:TYR.9-.;2VCV_C:PHE.10-.;2VCV_C:ARG.13-.;2VCV_C:GLY.14-.;2VCV_C:ARG.15-.;2VCV_C:MET.16-.;2VCV_C:ILE.19-.;2VCV_C:ILE.35-.;2VCV_C:LEU.41-.;2VCV_C:ARG.45-.;2VCV_C:LEU.50-.;2VCV_C:PHE.52-.;2VCV_C:GLN.53-.;2VCV_C:GLN.54-.;2VCV_C:VAL.55-.;2VCV_C:PRO.56-.;2VCV_C:MET.57-.;2VCV_C:VAL.66-.;2VCV_C:GLN.67-.;2VCV_C:THR.68-.;2VCV_C:ARG.69-.;2VCV_C:ALA.70-.;2VCV_C:ILE.71-.;2VCV_C:LEU.72-.;2VCV_C:GLU.104-.;2VCV_C:LEU.107-.;2VCV_C:ILE.219-.;2VCV_C:PHE.220-.;2VCV_C:ARG.221-.;2VCV_C:PHE.222-.;2VCV_D:ARG.69-.;2VCV_D:GLU.97-.;2VCV_D:GLY.98-.;2VCV_D:ALA.100-.;2VCV_D:ASP.101-.;2VCV_D:MET.105-.;2VCV_D:LYS.127-.;2VCV_D:ARG.131-.;2VCV_D:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False U . 2.0 20.0 20.0 0.0 False 27.16;27.01;25.55;25.61;23.5;28.7;30.65;31.73;31.19;33.37;34.39;33.79;32.9;35.56;39.72;34.25;33.3;33.24;32.76;32.93 27.15999984741211;27.010000228881836;25.549999237060547;25.610000610351562;23.5;28.700000762939453;30.649999618530273;31.73000144958496;31.190000534057617;33.369998931884766;34.38999938964844;33.790000915527344;32.900001525878906;35.560001373291016;39.720001220703125;34.25;33.29999923706055;33.2400016784668;32.76000213623047;32.93000030517578 15.805000305175781;16.68000030517578;16.65000057220459;16.68000030517578;16.65000057220459;16.760000228881836;18.179999351501465;19.515000343322754;22.630001068115234;20.849998474121094;25.549999237060547;26.690000534057617;23.210000038146973;24.165000915527344;22.23000144958496;28.700000762939453;31.73000144958496;26.690000534057617;22.200000762939453;24.074999809265137 False 20.0 20.0 0.0 1.1098170280456543 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_U 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__2__1.C_1.D__1.U 2vcv 2 artifact 21 15 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.U C 2 2vcv__2__1.U 1 U GSH SMALLMOLECULE cofactor 11 9.761450000000002;3.0349999999999997;-51.744749999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 15 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.UA;1.TA D;C 4;4 1.C_68_64;1.C_54_50;1.C_67_63;1.C_45_41;1.C_55_51;1.C_69_65;1.C_15_11;1.D_131_127 1.C_9_5;1.C_10_6;1.C_14_10;1.C_15_11;1.C_41_37;1.C_45_41;1.C_52_48;1.C_53_49;1.C_54_50;1.C_55_51;1.C_56_52;1.C_66_62;1.C_67_63;1.C_68_64;1.C_69_65;1.C_220_216;1.C_221_217;1.D_97_93;1.D_101_97;1.D_127_123;1.D_131_127 15.0 3.13 18.0 1.37 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '1831', '117'] ['56.65', '57.67', '78.69', '78.93', '58.85', '15.86', '21.60'] ['24.07', '21.64', '30.20', '30.14', '19.47', '7.65', '18.52'] ['0.19', '2.79', '0.57', '1.91', '8.33', '0.03', '0.66'] ['1.82', '0.59', '0.91', '0.46', '0.27', '3.88', '4.27'] ['-63.47', '117.28', '173.49', '-5.75', '-136.81', '21.35', '-45.83'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.90', '9.38'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '29', '303', '9832'] ['113.38', '124.09', '113.84', '112.74', '123.30'] ['3.41', '2.27', '2.33', '3.47', '2.49'] ['0.01', '0.01', '0.58', '0.19', '0.02'] ['3.01', '-2.67', '-2.01', '2.19', '-2.12'] ['123.64', '118.03', '109.16', '120.36', '118.01'] ['HG13'] ['1.94'] ['0.50'] ['147'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1816389 39 2VCV__HA__GSH 0.863 0.124 27.55 1.0 20.0 1.0 J 1223.0 HA 2.0 . True 0.133;0.079;0.066;0.097;0.078;0.086;0.09;0.108;0.087;0.107;0.196;0.1;0.09;0.119;0.093;0.091;0.123;0.121;0.196;0.104;0.087;0.098;0.106;0.12;0.111;0.102;0.108;0.095;0.095;0.119;0.1;0.088;0.1;0.114;0.111;0.127;0.169;0.216;0.236;0.202 0.022;-0.88;-0.645;-0.102;-0.652;-0.45;-0.817;-0.365;-0.365;0.094;2.109;-0.489;-0.216;-0.195;-0.311;-0.479;0.251;0.197;0.997;-0.183;-0.42;-0.474;-0.349;0.262;0.107;-0.133;-0.004;-0.52;-0.205;-0.195;-0.041;-0.548;-0.273;-0.386;-0.027;0.331;1.301;2.573;1.616;2.248 0.899;0.97;0.965;0.964;0.94;0.963;0.949;0.923;0.964;0.926;0.845;0.954;0.972;0.927;0.983;0.959;0.908;0.903;0.816;0.943;0.972;0.946;0.933;0.937;0.931;0.968;0.933;0.96;0.958;0.902;0.972;0.954;0.947;0.905;0.923;0.905;0.848;0.704;0.691;0.654 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.14;13.52;13.03;13.6;13.45;15.6;18.91;20.32;24.14;26.67;23.45;8.62;9.15;9.82;9.72;9.5;10.41;11.22;11.55;10.54;10.0;10.78;10.99;10.79;11.43;11.74;11.94;11.8;11.93;12.15;12.52;12.63;12.54;12.8;14.15;15.12;14.86;14.71;16.03;15.38;15.4;15.86;17.02;19.02;20.01;15.77;15.4;14.86;14.03;15.56;16.74;17.43;19.1;21.0;14.89;14.95;14.55;14.16;14.76;16.49;18.78;19.79;19.62;19.15;18.52;13.45;12.67;12.47;11.88;12.27;12.15;11.19;12.7;12.39;9.9;12.31;11.27;16.34;16.5;16.96;16.6;16.01;14.82;14.04;14.63;13.72;14.21;14.3;14.26;17.72;19.07;18.8;18.91;19.74;21.62;23.36;23.58;24.09;24.67;23.1;17.24;17.31;17.19;16.65;17.34;18.16;17.23;17.9;17.99;15.95;19.19;16.82;17.07;16.8;17.09;16.78;16.52;15.92;16.33;16.86;17.17;19.57;22.58;23.74;25.02;24.5;15.67;14.86;14.8;14.84;14.93;14.06;13.21;9.67;12.23;12.15;12.33;11.97;12.31;11.69;11.5;11.96;21.17;20.86;20.64;20.15;21.26;20.64;21.14;22.12;19.89;20.09;20.07;20.37;19.99;20.18;20.39;19.79;22.56;24.47;25.08;25.88;24.5;24.88;25.32;28.26;29.73;31.99;30.6;17.54;15.78;15.07;14.71;15.45;14.66;13.75;14.35;12.11;11.91;12.43;12.69;11.22;10.04;9.84;9.8;7.87;5.72;7.76;12.69;13.34;13.19;13.45;13.27;13.15;14.7;14.71;16.62;13.22;13.54;12.8;12.27;13.77;14.48;15.23;17.54;16.73;12.77;12.55;13.0;13.29;12.65;12.22;11.27;13.55;13.33;13.11;12.56;13.53;12.76;13.44;13.28;13.86;14.19;13.91;13.77;15.18;18.33;17.88;13.7;13.19;12.97;13.72;13.06;12.36;11.74;12.6;11.95;12.07;11.3;12.22;11.34;11.93;12.54;11.77;11.94;12.32;12.39;11.89;13.06;13.93;13.06;11.88;12.3;11.94;11.6;12.54;13.53;17.45;22.67;25.04;27.06;25.84;11.57;11.39;11.3;11.12;11.35;10.9;11.28;11.29;11.28;11.12;10.51;12.54;14.25;10.84;10.44;10.33;10.85;10.1;8.75;7.65;8.01;21.69;21.96;22.39;22.24;22.0;22.23;24.94;24.21;25.62;26.93;27.7;28.31;28.35;28.0;28.1;28.41;27.7;28.92;29.69;30.2;30.35;29.56;29.39;28.59;29.07;47.81;48.2;48.72;48.61;48.07;47.83;48.11;47.11;49.33;50.14;50.71;50.78;50.09;50.44;50.3;50.72;50.36;51.03;50.31;51.35;51.99;52.21;52.31;52.12;52.72;53.72;54.32;54.43;55.14;53.98;52.49;52.77;52.89;52.93;52.8;52.77;52.54;52.54;52.61;52.51;52.74;53.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;9;9;9;12;12;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;8;11;11;12 11;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;8;8;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_I:ARG.69-.;2VCV_I:GLU.97-.;2VCV_I:GLY.98-.;2VCV_I:ALA.100-.;2VCV_I:ASP.101-.;2VCV_I:MET.105-.;2VCV_I:LYS.127-.;2VCV_I:ARG.131-.;2VCV_I:TYR.132-.;2VCV_J:TYR.9-.;2VCV_J:PHE.10-.;2VCV_J:ARG.13-.;2VCV_J:GLY.14-.;2VCV_J:ARG.15-.;2VCV_J:MET.16-.;2VCV_J:ILE.19-.;2VCV_J:ILE.35-.;2VCV_J:LEU.41-.;2VCV_J:ARG.45-.;2VCV_J:LEU.50-.;2VCV_J:PHE.52-.;2VCV_J:GLN.53-.;2VCV_J:GLN.54-.;2VCV_J:VAL.55-.;2VCV_J:PRO.56-.;2VCV_J:MET.57-.;2VCV_J:VAL.66-.;2VCV_J:GLN.67-.;2VCV_J:THR.68-.;2VCV_J:ARG.69-.;2VCV_J:ALA.70-.;2VCV_J:ILE.71-.;2VCV_J:LEU.72-.;2VCV_J:GLU.104-.;2VCV_J:LEU.107-.;2VCV_J:LEU.108-.;2VCV_J:ILE.219-.;2VCV_J:PHE.220-.;2VCV_J:ARG.221-.;2VCV_J:PHE.222-. 0.0 0.0 0.0 0.0 0.0 False False HA . 2.0 20.0 20.0 0.0 False 24.04;24.56;24.27;25.18;21.64;25.66;26.6;27.23;26.5;28.6;29.25;28.88;26.73;31.18;33.94;29.39;29.2;29.99;28.51;29.62 24.040000915527344;24.559999465942383;24.270000457763672;25.18000030517578;21.64000129699707;25.65999984741211;26.600000381469727;27.23000144958496;26.5;28.600000381469727;29.25;28.8799991607666;26.73000144958496;31.18000030517578;33.94000244140625;29.389999389648438;29.200000762939453;29.989999771118164;28.510000228881836;29.6200008392334 13.0600004196167;13.529999732971191;13.635000228881836;13.929999351501465;13.4399995803833;13.5;14.15000057220459;14.860000610351562;16.85999870300293;16.520000457763672;19.70500087738037;19.985000610351562;19.149999618530273;18.645000457763672;17.079999923706055;25.109999656677246;26.98000144958496;21.670000076293945;19.385000228881836;20.69499969482422 False 20.0 20.0 0.0 1.105454444885254 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_HA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__5__1.I_1.J__1.HA 2vcv 5 artifact 19 12 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.HA J 2 2vcv__5__1.HA 1 HA GSH SMALLMOLECULE cofactor 11 -34.04165;60.8996;96.57305 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 12 1.J_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.J_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.J_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.J_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.J_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.J_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.J_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.J_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.J_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.J_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.I;1.J I;J 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.ZA;1.AB I;J 4;4 1.J_68_64;1.J_15_11;1.J_45_41;1.J_69_65;1.J_55_51;1.J_67_63;1.I_131_127 1.I_97_93;1.I_101_97;1.I_127_123;1.I_131_127;1.J_9_5;1.J_14_10;1.J_15_11;1.J_41_37;1.J_45_41;1.J_52_48;1.J_53_49;1.J_54_50;1.J_55_51;1.J_56_52;1.J_66_62;1.J_67_63;1.J_68_64;1.J_69_65;1.J_220_216 15.0 3.16 18.0 1.31 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '47', '367', '117'] ['68.06', '71.27', '57.32', '56.58', '53.95', '57.51', '24.49'] ['13.19', '12.82', '29.46', '29.51', '50.12', '15.72', '18.57'] ['20.52', '3.10', '1.43', '1.36', '6.34', '3.84', '3.59'] ['0.00', '0.30', '3.19', '2.73', '2.13', '0.27', '2.56'] ['-83.81', '96.02', '151.73', '-28.44', '-41.69', '-132.32', '-42.91'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.90', '9.51'] ['1.41', '1.42'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['93', '639', '7200', '303'] ['110.30', '113.38', '124.09', '112.74'] ['2.38', '3.41', '2.27', '3.47'] ['0.54', '0.14', '0.00', '0.09'] ['2.58', '3.06', '-2.45', '2.02'] ['116.44', '123.80', '118.52', '119.77'] ['HG13'] ['2.03'] ['0.41'] ['284'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1816390 40 2VCV__MA__GSH 0.856 0.138 27.19 1.0 20.0 1.0 M 1223.0 MA 2.0 . True 0.092;0.079;0.128;0.077;0.072;0.075;0.081;0.087;0.141;0.109;0.148;0.12;0.081;0.125;0.104;0.072;0.07;0.079;0.101;0.098;0.07;0.066;0.111;0.051;0.07;0.072;0.091;0.083;0.11;0.172;0.197;0.279;0.261;0.106;0.083;0.083;0.105;0.097;0.067;0.107;0.135;0.119;0.094 -0.311;-0.548;0.531;-0.845;-0.537;-0.876;-0.549;-0.571;0.662;-0.072;0.254;0.174;-0.559;-0.054;-0.38;-0.804;-0.661;-0.588;-0.251;-0.227;-0.908;-0.773;-0.319;-1.039;-0.959;-0.899;-0.71;-0.653;0.163;1.37;2.132;2.282;3.617;-0.396;-0.509;-0.823;0.052;-0.102;-0.828;-0.034;-0.162;-0.195;-0.204 0.938;0.967;0.912;0.943;0.952;0.947;0.97;0.962;0.89;0.89;0.826;0.922;0.942;0.92;0.927;0.965;0.967;0.966;0.944;0.964;0.971;0.972;0.922;0.983;0.966;0.966;0.962;0.945;0.898;0.847;0.724;0.728;0.641;0.937;0.955;0.951;0.931;0.946;0.959;0.912;0.896;0.905;0.909 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.62;15.82;15.83;15.99;16.13;16.65;17.99;17.31;16.82;17.03;15.51;15.69;16.49;16.71;14.6;13.52;11.68;12.25;12.7;12.15;11.85;12.94;17.59;18.35;18.09;17.64;19.32;21.33;22.91;22.77;23.9;23.79;22.87;14.3;13.73;13.47;12.61;13.71;13.49;12.8;15.41;15.68;17.84;16.04;13.54;13.74;13.97;14.3;13.57;13.31;13.06;12.48;13.1;14.27;14.75;15.82;16.22;16.8;17.17;12.71;12.59;12.14;12.45;12.52;12.07;13.74;12.84;9.8;10.0;9.82;9.51;9.83;9.15;10.81;10.1;24.77;25.65;26.46;26.41;25.32;25.55;25.59;27.07;31.74;31.38;31.53;31.58;31.3;30.86;30.22;30.73;30.14;30.41;30.66;30.65;30.47;30.82;31.41;32.0;32.91;33.77;33.59;19.61;18.03;17.43;16.82;17.65;16.92;16.16;15.48;16.97;16.86;17.25;17.32;16.51;15.97;15.47;16.68;15.6;15.48;16.41;17.83;18.12;17.92;17.99;18.82;21.21;24.46;25.27;26.45;17.26;16.56;16.15;14.98;16.82;16.3;16.61;18.97;14.37;15.49;15.79;14.86;15.25;15.49;16.34;16.5;14.85;14.34;14.49;14.43;14.0;14.19;14.77;14.24;14.53;14.39;14.88;14.66;15.57;19.19;16.57;15.37;14.56;13.86;13.55;14.67;15.87;14.24;16.65;13.43;12.84;12.77;12.73;12.69;11.96;12.37;12.19;12.14;12.37;12.34;11.78;10.4;10.46;9.68;10.38;11.88;11.55;11.25;11.42;11.41;10.67;12.07;10.75;10.2;10.04;8.8;10.87;11.13;14.73;17.57;21.32;25.78;23.13;8.38;8.97;8.51;8.85;8.36;8.63;7.65;7.77;6.81;7.94;7.21;7.36;7.4;7.78;7.44;7.1;6.71;8.45;7.5;8.63;6.85;14.58;15.09;15.45;15.35;15.37;16.7;19.26;20.54;21.56;16.29;16.33;16.75;16.32;15.57;15.21;13.14;15.4;40.34;41.01;41.54;41.53;40.85;44.46;44.54;45.03;45.03;44.53;44.08;43.99;44.08;45.48;46.15;46.77;46.87;45.82;45.57;44.82;45.46;44.77;45.27;45.32;47.53;48.33;48.56;48.74;48.55;49.78;51.93;53.67;54.68;55.21;54.84;48.7;48.86;49.02;49.22;48.85;48.84;48.77;49.09;48.69;49.22;48.82;49.07;9.57;9.29;8.0;6.54;9.83;10.35;11.27;18.17;20.2;24.12;22.43;9.03;9.72;9.2;8.82;10.42;10.54;12.52;13.7;8.29;7.97;9.05;9.03;8.01;7.28;11.21;11.58;12.7;9.32;9.74;10.43;9.46;11.56;11.48;11.77;12.28;11.3;12.19;12.9;13.18;12.6;12.35;13.14;13.34;12.12;19.78;20.71;21.28;21.09;20.15;21.04;20.96;21.12;21.49;20.85;20.1;20.23;20.95;21.53;23.37;24.59;25.64;17.06;17.03;16.07;16.29;17.58;19.46;23.53;25.82;25.85;25.24;27.09;15.63;15.39;15.56;15.66;15.29;15.59;14.43;15.44;15.01;16.44;15.29;16.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;10;9;6;9;12;12;12;12;9;10;5;6;9;9;10;12;13 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;8;5;8;11;11;12;11;8;9;4;5;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_M:HIS.8-.;2VCV_M:TYR.9-.;2VCV_M:PHE.10-.;2VCV_M:ARG.13-.;2VCV_M:GLY.14-.;2VCV_M:ARG.15-.;2VCV_M:MET.16-.;2VCV_M:ILE.19-.;2VCV_M:ILE.35-.;2VCV_M:LEU.41-.;2VCV_M:ARG.45-.;2VCV_M:LEU.50-.;2VCV_M:PHE.52-.;2VCV_M:GLN.53-.;2VCV_M:GLN.54-.;2VCV_M:VAL.55-.;2VCV_M:PRO.56-.;2VCV_M:MET.57-.;2VCV_M:LEU.65-.;2VCV_M:VAL.66-.;2VCV_M:GLN.67-.;2VCV_M:THR.68-.;2VCV_M:ARG.69-.;2VCV_M:ALA.70-.;2VCV_M:ILE.71-.;2VCV_M:LEU.72-.;2VCV_M:GLU.104-.;2VCV_M:LEU.107-.;2VCV_M:ALA.216-.;2VCV_M:ILE.219-.;2VCV_M:PHE.220-.;2VCV_M:ARG.221-.;2VCV_M:PHE.222-.;2VCV_N:ARG.69-.;2VCV_N:MET.94-.;2VCV_N:GLU.97-.;2VCV_N:GLY.98-.;2VCV_N:ALA.100-.;2VCV_N:ASP.101-.;2VCV_N:MET.105-.;2VCV_N:LYS.127-.;2VCV_N:ARG.131-.;2VCV_N:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False MA . 2.0 20.0 20.0 0.0 False 24.09;23.66;23.33;22.8;22.59;25.33;24.94;26.17;25.68;25.82;27.43;27.73;24.38;28.58;31.59;29.24;31.22;33.18;33.05;32.97 24.09000015258789;23.65999984741211;23.329999923706055;22.799999237060547;22.59000015258789;25.329999923706055;24.940000534057617;26.170000076293945;25.68000030517578;25.81999969482422;27.43000030517578;27.73000144958496;24.3799991607666;28.579999923706055;31.59000015258789;29.240001678466797;31.220001220703125;33.18000030517578;33.04999923706055;32.970001220703125 13.350000381469727;14.429999351501465;13.569999694824219;13.78499984741211;13.350000381469727;14.979999542236328;15.369999885559082;16.260000228881836;17.21500015258789;16.704999923706055;19.31999969482422;24.65999984741211;21.90000057220459;17.989999771118164;16.260000228881836;28.155000686645508;30.475001335144043;27.09000015258789;25.64000129699707;27.09000015258789 False 20.0 20.0 0.0 1.1525218486785889 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False True 2VCV_GSH_MA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__7__1.M_1.N__1.MA 2vcv 7 artifact 20 13 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.MA M 2 2vcv__7__1.MA 1 MA GSH SMALLMOLECULE cofactor 11 -33.71379999999999;68.65815;49.40125 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 13 1.M_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.M_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.M_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.M_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.M_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.M_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.M_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.M_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.M_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.M_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.M_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.M_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.N_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.DB;1.EB M;N 4;4 1.M_68_64;1.M_54_50;1.M_67_63;1.M_45_41;1.M_55_51;1.M_69_65;1.M_15_11;1.N_131_127 1.M_9_5;1.M_10_6;1.M_14_10;1.M_15_11;1.M_41_37;1.M_45_41;1.M_52_48;1.M_53_49;1.M_54_50;1.M_55_51;1.M_56_52;1.M_66_62;1.M_67_63;1.M_68_64;1.M_69_65;1.M_220_216;1.N_97_93;1.N_101_97;1.N_127_123;1.N_131_127 15.0 3.14 18.0 1.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '439', '367', '928', '1831'] ['65.48', '67.61', '63.92', '64.32', '56.60', '23.36', '23.05'] ['14.75', '13.92', '29.79', '29.83', '13.33', '6.53', '7.00'] ['15.95', '8.78', '1.06', '0.88', '0.76', '1.89', '1.10'] ['0.00', '0.44', '2.28', '1.59', '0.27', '0.54', '0.55'] ['-79.24', '101.73', '158.53', '-20.51', '-129.24', '-150.53', '28.61'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.02', '9.14'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1'] ['639', '7200', '29'] ['113.38', '124.09', '113.84'] ['3.41', '2.27', '2.33'] ['0.05', '0.01', '0.96'] ['2.87', '-2.58', '-2.17'] ['123.17', '118.24', '108.78'] ['HG13'] ['1.92'] ['0.51'] ['140'] yes ['CA1'] ['WRONG HAND'] Pass GSH -1816391 41 2VCV__NA__GSH 0.889 0.132 27.85 1.0 20.0 1.0 N 1223.0 2.0 . True 0.111;0.098;0.07;0.075;0.086;0.065;0.076;0.105;0.094;0.094;0.123;0.173;0.096;0.077;0.07;0.078;0.105;0.103;0.157;0.157;0.116;0.089;0.119;0.095;0.099;0.093;0.087;0.082;0.107;0.106;0.077;0.095;0.082;0.08;0.111;0.136;0.201;0.184;0.367;0.228 -0.319;-0.212;-1.007;-0.484;-0.326;-0.86;-0.648;-0.598;-0.582;-0.204;0.461;1.575;-0.551;-0.448;-0.954;-0.608;-0.16;-0.205;1.002;0.393;0.085;-0.374;-0.148;-0.52;-0.204;-0.23;-0.43;-0.722;0.029;-0.396;-0.509;-0.388;-0.676;-0.866;-0.027;0.692;2.032;1.831;3.644;2.852 0.922;0.96;0.963;0.961;0.972;0.97;0.954;0.937;0.921;0.926;0.95;0.839;0.95;0.936;0.957;0.986;0.961;0.928;0.797;0.768;0.93;0.922;0.898;0.933;0.935;0.949;0.967;0.97;0.952;0.937;0.979;0.956;0.976;0.938;0.92;0.854;0.839;0.638;0.558;0.698 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.75;10.2;10.04;8.8;10.87;11.13;14.73;17.57;21.32;25.78;23.13;10.42;10.86;10.49;10.55;11.12;11.0;12.26;9.97;9.79;9.66;9.45;8.76;9.83;10.51;10.66;12.05;10.35;9.06;9.72;10.44;10.86;10.83;10.78;10.62;9.85;10.86;11.37;12.17;11.93;12.2;12.06;13.28;13.45;12.23;16.09;17.04;16.39;16.47;16.59;17.37;20.11;17.82;17.37;17.02;16.05;15.91;16.84;18.21;19.85;21.56;23.63;15.27;15.07;14.42;15.06;14.83;15.96;19.48;20.03;20.55;19.42;20.62;13.85;12.74;12.47;11.48;12.54;11.87;11.33;11.86;9.75;10.29;12.1;12.33;19.09;19.0;19.66;18.82;18.67;17.76;17.33;18.44;16.72;16.7;16.72;17.86;20.39;21.81;21.79;21.5;22.56;24.56;25.73;25.84;26.54;26.76;25.28;18.81;17.67;17.33;17.22;17.95;16.23;15.72;16.21;14.61;14.76;16.2;16.84;17.09;16.73;17.24;16.31;15.53;14.68;14.41;15.74;15.84;17.31;20.21;21.58;21.91;21.21;13.93;13.19;12.58;12.85;13.26;13.28;13.5;13.19;8.75;8.59;8.85;8.11;8.36;8.04;8.13;10.27;24.12;24.23;24.71;24.5;23.93;23.5;23.31;22.03;29.63;29.45;29.34;29.14;29.52;29.68;28.82;29.22;25.76;25.87;25.58;25.42;25.84;26.41;26.85;30.23;30.8;31.46;29.6;18.52;17.14;16.86;16.26;16.63;15.59;15.42;14.48;15.9;15.86;16.11;15.41;15.63;15.48;16.08;14.76;16.16;15.18;15.54;16.83;17.18;17.2;17.67;18.06;18.58;20.37;20.91;21.87;16.34;15.41;14.82;13.9;15.61;15.59;15.74;17.6;15.54;14.08;14.13;13.73;14.46;14.19;14.36;14.08;13.44;13.4;13.55;13.58;13.18;13.14;13.06;13.68;14.4;14.65;14.24;14.13;15.62;16.9;18.37;11.14;10.04;9.88;9.27;10.35;10.05;10.73;11.96;10.82;9.56;10.07;9.33;9.32;9.98;12.58;10.11;9.57;9.29;8.0;6.54;9.83;10.35;11.27;18.17;20.2;24.12;22.43;7.64;7.31;7.22;7.41;7.34;7.77;7.41;7.51;7.13;7.55;7.2;7.23;7.87;7.69;7.71;7.97;8.16;7.22;6.98;4.72;5.97;17.79;18.79;19.19;19.19;18.81;19.27;21.74;22.98;20.14;24.66;25.24;25.82;26.0;25.42;25.47;24.56;25.42;46.76;46.86;47.01;46.95;46.88;49.33;49.82;50.22;50.27;49.79;49.61;49.67;49.68;50.68;51.11;51.6;51.6;51.06;51.11;51.01;51.09;50.91;51.25;51.06;52.04;52.65;52.78;52.93;52.63;52.97;53.19;54.98;55.73;56.01;55.64;52.84;52.93;53.01;52.95;52.91;52.94;52.87;52.63;52.59;52.52;52.85;53.06 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;10;5;6;9;9;10;12;13;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;10;8;12;6;9;9;10;9;6;9;12;12;12 11;8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;9;7;11;5;8;8;9;8;5;8;11;11;12 11;8;9;4;5;8;8;9;11;12;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;9;7;11;5;8;8;9;8;5;8;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_M:ARG.69-.;2VCV_M:MET.94-.;2VCV_M:GLU.97-.;2VCV_M:GLY.98-.;2VCV_M:ALA.100-.;2VCV_M:ASP.101-.;2VCV_M:MET.105-.;2VCV_M:LYS.127-.;2VCV_M:ARG.131-.;2VCV_M:TYR.132-.;2VCV_N:TYR.9-.;2VCV_N:PHE.10-.;2VCV_N:ARG.13-.;2VCV_N:GLY.14-.;2VCV_N:ARG.15-.;2VCV_N:MET.16-.;2VCV_N:ILE.19-.;2VCV_N:ILE.35-.;2VCV_N:LEU.41-.;2VCV_N:ARG.45-.;2VCV_N:LEU.50-.;2VCV_N:PHE.52-.;2VCV_N:GLN.53-.;2VCV_N:GLN.54-.;2VCV_N:VAL.55-.;2VCV_N:PRO.56-.;2VCV_N:MET.57-.;2VCV_N:GLN.67-.;2VCV_N:THR.68-.;2VCV_N:ARG.69-.;2VCV_N:ALA.70-.;2VCV_N:ILE.71-.;2VCV_N:LEU.72-.;2VCV_N:GLU.104-.;2VCV_N:LEU.107-.;2VCV_N:ALA.216-.;2VCV_N:ILE.219-.;2VCV_N:PHE.220-.;2VCV_N:ARG.221-.;2VCV_N:PHE.222-. 0.0 0.0 1.0 0.0 0.0 False False . 2.0 20.0 20.0 0.0 False 26.09;24.86;24.13;24.74;22.14;25.24;25.56;26.57;25.49;27.12;28.62;28.79;24.89;29.07;30.42;30.65;32.25;33.17;33.49;33.81 26.09000015258789;24.85999870300293;24.130001068115234;24.740001678466797;22.14000129699707;25.240001678466797;25.559999465942383;26.56999969482422;25.489999771118164;27.1200008392334;28.6200008392334;28.790000915527344;24.889999389648438;29.06999969482422;30.420000076293945;30.649999618530273;32.25;33.16999816894531;33.4900016784668;33.80999755859375 13.0600004196167;14.079999923706055;13.729999542236328;13.829999446868896;13.579999923706055;15.015000343322754;15.600000381469727;16.720001220703125;17.81999969482422;17.31999969482422;20.585000038146973;22.14000129699707;19.725000381469727;20.800000190734863;17.760000228881836;26.84500026702881;28.790000915527344;25.240001678466797;20.369998931884766;21.869998931884766 False 20.0 20.0 0.0 1.116081953048706 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_NA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__7__1.M_1.N__1.NA 2vcv 7 artifact 19 14 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.NA N 2 2vcv__7__1.NA 1 GSH SMALLMOLECULE cofactor 11 -53.3033;71.51545000000002;40.02785 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 14 1.N_53_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.N_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.N_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.N_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.N_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.N_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.N_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.N_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.N_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.N_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.N_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.N_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.M_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.M_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.M;1.N M;N 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.DB;1.EB M;N 4;4 1.M_127_123;1.M_131_127;1.N_53_49;1.N_68_64;1.N_15_11;1.N_54_50;1.N_45_41;1.N_69_65;1.N_55_51;1.N_67_63 1.M_97_93;1.M_101_97;1.M_127_123;1.M_131_127;1.N_9_5;1.N_14_10;1.N_15_11;1.N_41_37;1.N_45_41;1.N_52_48;1.N_53_49;1.N_54_50;1.N_55_51;1.N_56_52;1.N_66_62;1.N_67_63;1.N_68_64;1.N_69_65;1.N_220_216 15.0 3.13 18.0 1.23 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['55', '677', '439', '367', '928', '1831'] ['71.59', '74.62', '52.34', '63.81', '33.15', '33.40'] ['12.69', '12.94', '29.31', '34.33', '5.79', '6.09'] ['26.80', '1.23', '0.27', '0.69', '11.72', '5.85'] ['0.00', '0.44', '3.64', '2.72', '0.00', '0.11'] ['-90.09', '90.83', '-32.82', '-153.37', '-140.69', '39.03'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.87', '9.29'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'O32,C3,CA3'] ['639', '7200', '85', '303'] ['113.38', '124.09', '109.76', '112.74'] ['3.41', '2.27', '2.06', '3.47'] ['0.05', '0.01', '0.77', '0.07'] ['2.65', '-2.00', '2.46', '2.05'] ['122.41', '119.54', '114.84', '119.85'] ['HA1'] ['2.14'] ['0.47'] ['178'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1816392 42 2VCV__OA__GSH 0.799 0.141 33.45 1.0 20.0 1.0 O 1223.0 OA 2.0 . True 0.083;0.084;0.156;0.112;0.081;0.089;0.07;0.096;0.154;0.168;0.188;0.086;0.101;0.139;0.108;0.066;0.079;0.066;0.103;0.102;0.079;0.065;0.114;0.087;0.063;0.102;0.082;0.172;0.162;0.239;0.192;0.242;0.135;0.06;0.076;0.08;0.089;0.09;0.105;0.127;0.086 -0.468;-0.433;1.181;-0.303;-0.377;-0.659;-0.766;-0.365;0.959;1.248;0.873;-0.586;-0.095;0.163;-0.318;-0.938;-0.493;-0.846;-0.206;-0.138;-0.769;-0.793;-0.272;-0.305;-1.119;-0.555;-0.676;1.426;1.142;3.107;0.935;3.176;0.053;-0.964;-0.922;-0.395;-0.265;-0.461;-0.598;-0.071;-0.388 0.94;0.934;0.866;0.903;0.968;0.954;0.973;0.93;0.876;0.785;0.809;0.943;0.924;0.847;0.927;0.968;0.944;0.976;0.942;0.934;0.963;0.97;0.895;0.969;0.976;0.953;0.941;0.897;0.848;0.629;0.653;0.596;0.897;0.983;0.956;0.97;0.947;0.926;0.925;0.909;0.944 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.26;21.28;20.89;20.98;21.44;22.75;23.92;23.86;24.4;24.55;20.34;20.24;20.74;21.21;19.3;18.09;17.18;17.49;17.01;16.48;17.26;17.63;21.01;21.31;21.05;20.4;21.98;23.63;24.87;25.42;25.57;26.3;25.09;16.56;15.93;15.2;14.87;16.08;16.04;15.9;18.19;18.35;16.88;17.9;15.0;14.63;14.56;14.27;15.12;15.17;15.0;14.83;15.27;15.72;16.87;19.18;21.27;20.94;21.21;14.42;14.05;13.57;13.27;13.85;13.92;15.26;15.16;11.55;11.13;11.25;11.32;10.48;10.05;10.2;11.3;29.19;30.32;31.01;30.89;30.14;30.04;30.83;29.62;34.94;34.84;34.84;35.05;34.76;34.64;33.84;34.25;32.84;32.98;32.9;33.12;32.92;33.57;34.06;33.84;33.68;34.45;32.53;20.83;19.61;18.79;18.42;19.53;18.65;18.74;16.91;17.56;18.07;18.52;18.31;17.91;18.05;17.96;17.45;18.48;18.1;17.95;18.9;19.96;19.75;20.27;19.84;20.82;21.81;22.5;23.02;19.15;18.89;18.24;18.37;18.52;18.58;18.97;19.62;18.28;17.6;16.81;16.76;16.03;17.02;16.83;16.39;16.9;17.08;17.42;17.11;17.29;16.48;17.13;17.34;17.51;17.12;17.31;17.5;18.54;20.56;20.37;16.34;15.35;14.42;14.47;15.02;16.45;15.6;17.29;13.79;12.65;12.62;12.12;12.68;12.01;11.57;12.49;11.97;11.9;11.47;12.07;12.85;13.36;15.45;13.13;11.1;10.94;10.84;10.46;10.64;11.54;10.92;10.67;10.46;10.0;9.46;11.46;12.84;16.79;23.69;24.91;26.37;27.78;9.32;9.17;9.09;10.1;8.84;8.96;7.85;7.54;7.61;7.7;8.47;7.45;9.37;12.3;12.83;13.15;12.81;13.12;14.41;18.6;20.5;20.22;16.12;16.83;17.55;17.82;16.45;17.06;15.99;16.48;42.93;43.62;44.12;44.35;43.54;47.43;47.82;48.3;48.18;47.77;47.6;47.66;47.71;48.9;49.54;50.25;50.54;49.27;48.94;48.08;48.84;48.06;48.85;48.72;50.88;51.67;51.93;51.9;51.56;51.94;52.21;53.25;53.58;53.73;53.54;52.36;52.78;52.99;53.1;52.89;52.96;53.19;53.13;53.22;53.26;53.18;52.98;10.86;11.1;10.14;9.63;10.67;12.38;14.14;23.22;23.09;23.91;24.93;9.31;10.15;9.56;9.96;10.25;11.34;13.21;10.61;10.33;10.43;10.78;10.53;10.92;11.74;12.69;14.75;14.24;10.69;10.8;10.59;10.93;10.4;10.41;10.87;11.82;10.93;11.59;12.28;12.44;12.54;11.87;12.91;14.04;12.99;20.82;20.4;19.67;19.63;20.4;21.12;22.6;23.45;24.26;19.82;19.06;18.18;18.49;19.36;20.34;20.7;22.08;22.27;22.36;25.35;16.62;15.6;15.46;15.07;15.37;14.61;12.29;13.96;12.54;14.27;14.19;13.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;6;9;12;12;12;12;9;10;5;6;9;10;12;13 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;9;11;12 10;12;11;11;4;11;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;5;8;11;11;12;11;8;9;4;5;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2VCV_O:HIS.8-.;2VCV_O:TYR.9-.;2VCV_O:PHE.10-.;2VCV_O:ARG.13-.;2VCV_O:GLY.14-.;2VCV_O:ARG.15-.;2VCV_O:MET.16-.;2VCV_O:ILE.19-.;2VCV_O:ILE.35-.;2VCV_O:LEU.41-.;2VCV_O:ARG.45-.;2VCV_O:LEU.50-.;2VCV_O:PHE.52-.;2VCV_O:GLN.53-.;2VCV_O:GLN.54-.;2VCV_O:VAL.55-.;2VCV_O:PRO.56-.;2VCV_O:MET.57-.;2VCV_O:LEU.65-.;2VCV_O:VAL.66-.;2VCV_O:GLN.67-.;2VCV_O:THR.68-.;2VCV_O:ARG.69-.;2VCV_O:ALA.70-.;2VCV_O:ILE.71-.;2VCV_O:GLU.104-.;2VCV_O:LEU.107-.;2VCV_O:ALA.216-.;2VCV_O:ILE.219-.;2VCV_O:PHE.220-.;2VCV_O:ARG.221-.;2VCV_O:PHE.222-.;2VCV_P:ARG.69-.;2VCV_P:MET.94-.;2VCV_P:GLU.97-.;2VCV_P:GLY.98-.;2VCV_P:ALA.100-.;2VCV_P:ASP.101-.;2VCV_P:LYS.127-.;2VCV_P:ARG.131-.;2VCV_P:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False OA . 2.0 20.0 20.0 0.0 False 29.86;30.67;29.52;28.17;28.98;31.03;31.91;32.65;31.48;33.5;34.85;34.26;32.57;35.72;37.54;35.23;36.88;38.15;37.87;38.06 29.85999870300293;30.670000076293945;29.520000457763672;28.170000076293945;28.979999542236328;31.030000686645508;31.90999984741211;32.64999771118164;31.479999542236328;33.5;34.849998474121094;34.26000213623047;32.56999969482422;35.720001220703125;37.540000915527344;35.22999954223633;36.880001068115234;38.14999771118164;37.869998931884766;38.060001373291016 14.494999885559082;16.899999618530273;16.479999542236328;15.449999809265137;16.030000686645508;17.355000495910645;17.434999465942383;18.369998931884766;19.059999465942383;18.579999923706055;22.270000457763672;23.93000030517578;21.52999973297119;21.21000099182129;18.579999923706055;32.529998779296875;33.7549991607666;32.64999771118164;31.90999984741211;33.68000030517578 False 20.0 20.0 0.0 1.1260831356048584 30.14081335067749 1.8 0.267 0.223 4.96 0.09 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.07 1.28 32159.0 1.6504099994138557 20.441936558819705 18.26000022888184 1.8 1.8 1.90 2VCV True 0.044 False False 2VCV_GSH_OA 2vcv 2007-09-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 1.8 2vcv__8__1.O_1.P__1.OA 2vcv 8 artifact 19 11 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.OA O 2 2vcv__8__1.OA 1 OA GSH SMALLMOLECULE cofactor 11 10.89865;-4.66275;-4.765549999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 1.O_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.O_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.O_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.O_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.O_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.O_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.O_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.O_54_type:hydrophobic_contacts;1.O_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.O_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.P_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.O;1.P O;P 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__Q16772 1.GB;1.FB P;O 4;4 1.O_68_64;1.O_54_50;1.O_67_63;1.O_45_41;1.O_55_51;1.O_69_65;1.P_131_127 1.O_9_5;1.O_14_10;1.O_15_11;1.O_41_37;1.O_45_41;1.O_52_48;1.O_53_49;1.O_54_50;1.O_55_51;1.O_56_52;1.O_66_62;1.O_67_63;1.O_68_64;1.O_69_65;1.O_220_216;1.P_97_93;1.P_101_97;1.P_127_123;1.P_131_127 15.0 3.1 18.0 1.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '47', '367', '117', '843'] ['60.64', '62.59', '69.57', '69.27', '55.54', '51.21', '27.86', '46.54'] ['19.39', '17.24', '30.00', '30.02', '50.12', '10.64', '18.57', '19.58'] ['7.37', '0.92', '0.02', '1.38', '7.93', '2.17', '6.96', '0.21'] ['1.82', '0.15', '1.14', '1.14', '2.13', '0.54', '2.56', '4.39'] ['-70.66', '109.59', '164.29', '-15.46', '-40.10', '-110.67', '-39.54', '135.44'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.06', '9.03'] ['1.41', '1.41'] ['CB1,CA1,C1', 'O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2'] ['93', '639', '7200', '85'] ['110.30', '113.38', '124.09', '109.76'] ['2.38', '3.41', '2.27', '2.06'] ['0.21', '0.28', '0.01', '0.06'] ['2.26', '3.34', '-2.64', '2.12'] ['115.69', '124.77', '118.09', '114.14'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1820590 303 8D19__D__GSH 0.977 0.066 18.78 1.0 20.0 1.0 A 501.0 D 3.0 . True 0.075;0.073;0.076;0.095;0.08;0.068;0.063;0.074;0.293;0.071;0.077;0.073;0.067;0.071;0.078;0.068;0.072;0.07;0.09;0.077;0.062;0.073;0.065;0.064;0.116;0.069;0.064;0.075;0.069;0.068;0.082;0.074;0.079;0.068;0.085 -0.552;-0.234;-0.183;0.184;-0.018;-0.35;-0.515;-0.269;3.22;-0.539;-0.358;-0.39;-0.436;-0.244;0.129;-0.416;-0.201;-0.569;-0.506;-0.095;-0.412;-0.028;-0.475;-0.37;0.157;-0.35;-0.49;-0.395;-0.35;-0.402;-0.12;-0.232;-0.602;-0.285;nan 0.93;0.965;0.982;0.946;0.95;0.98;0.976;0.959;0.821;0.961;0.976;0.955;0.973;0.979;0.988;0.966;0.983;0.968;0.941;0.965;0.99;0.99;0.974;0.971;0.88;0.965;0.953;0.965;0.96;0.978;0.977;0.966;0.954;0.992;0.999 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.83;25.66;24.93;24.11;24.91;25.19;24.48;24.83;24.97;22.84;24.17;12.62;12.83;12.82;12.46;13.46;14.29;14.34;15.47;15.22;16.68;16.15;17.48;12.91;13.31;13.52;13.67;13.9;14.1;15.27;15.84;16.53;15.7;15.22;18.14;21.26;22.0;22.59;15.15;14.63;14.51;14.24;15.33;16.1;16.44;17.01;17.96;17.68;17.94;20.13;13.03;13.44;13.68;13.94;13.41;13.42;14.11;13.87;14.05;14.97;15.91;16.33;16.61;17.08;16.68;17.62;17.35;17.13;16.17;17.63;17.72;18.06;32.38;32.85;30.65;30.2;36.04;41.23;45.16;48.76;51.06;51.39;52.98;23.57;22.07;20.4;19.92;23.3;25.03;26.51;26.01;19.09;17.91;17.2;17.45;17.66;17.76;17.98;18.32;16.69;16.28;15.69;15.2;16.96;17.17;17.56;14.99;14.9;14.8;15.26;15.83;15.55;16.15;16.28;16.33;16.29;14.19;13.76;13.76;13.71;13.55;13.33;13.46;12.96;13.14;13.41;12.72;13.71;13.41;13.33;13.54;13.78;13.66;14.6;13.76;14.46;14.01;14.63;14.74;15.44;14.61;14.8;16.24;14.39;14.7;16.65;14.73;14.52;14.51;14.27;19.95;20.32;20.32;20.18;19.55;19.17;19.39;19.74;22.0;22.9;22.44;23.59;24.68;26.75;27.71;26.4;24.68;20.97;19.84;18.6;19.18;14.88;14.6;13.66;13.88;12.83;12.89;13.43;13.16;12.94;13.51;13.49;14.02;14.2;14.7;14.38;14.37;13.99;14.95;14.61;14.87;14.13;14.11;14.54;14.98;24.41;25.25;24.66;24.54;27.67;31.77;34.55;37.77;38.09;39.61;37.65;22.92;22.65;20.65;20.52;23.88;25.64;24.53;19.71;18.84;18.36;18.24;19.36;19.61;19.91;17.07;17.43;16.94;17.44;18.5;19.19;20.92;21.01;15.96;15.72;15.04;15.57;15.85;16.32;16.78;15.15;15.29;14.47;14.2;16.5;16.69;15.89;12.63;12.34;12.02;12.99;12.28;13.05;12.12;12.12;12.7;12.89;11.95;11.82;11.95;12.3;12.09;11.96;12.05;13.18;13.85;14.18;15.45;14.36;15.37;16.65;17.2;18.1;14.14;14.28;14.23;13.89;15.05 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;. 12;13;8;9;13;6;11;8;12;9;9;8;11;15;7;11;5;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;1 11;12;7;8;12;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 11;12;7;8;12;5;10;7;11;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8D19_A:ARG.24-.;8D19_A:TYR.82-.;8D19_A:THR.83-.;8D19_A:LEU.172-.;8D19_A:TYR.234-.;8D19_A:ALA.238-.;8D19_A:HIS.239-.;8D19_A:PRO.283-.;8D19_A:ARG.289-.;8D19_A:LEU.291-.;8D19_A:LEU.292-.;8D19_A:VAL.293-.;8D19_A:HIS.294-.;8D19_A:TRP.295-.;8D19_A:CYS.296-.;8D19_A:HIS.297-.;8D19_A:GLY.298-.;8D19_A:LEU.335-.;8D19_A:LYS.337-.;8D19_A:GLY.338-.;8D19_A:GLY.340-.;8D19_A:CYS.342-.;8D19_A:HIS.343-.;8D19_A:GLY.344-.;8D19_A:ARG.384-.;8D19_A:THR.385-.;8D19_A:PRO.386-.;8D19_A:ASP.387-.;8D19_A:THR.388-.;8D19_A:PRO.389-.;8D19_A:SER.391-.;8D19_A:PHE.393-.;8D19_A:GLU.394-.;8D19_A:GLY.395-.;8D19_C:ZN..-. 0.0 0.0 1.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 18.17;17.78;18.92;19.09;19.42;17.71;17.56;17.49;18.25;17.16;17.54;18.42;18.74;16.43;16.1;19.67;20.39;22.11;21.76;22.93 18.170000076293945;17.780000686645508;18.920000076293945;19.09000015258789;19.420000076293945;17.71000099182129;17.559999465942383;17.489999771118164;18.25;17.15999984741211;17.540000915527344;18.420000076293945;18.740001678466797;16.43000030517578;16.100000381469727;19.670000076293945;20.389999389648438;22.110000610351562;21.760000228881836;22.93000030517578 18.240001678466797;18.20500087738037;17.780000686645508;17.655000686645508;18.304999351501465;19.190000534057617;18.920000076293945;18.25;18.369999885559082;18.039999961853027;17.15999984741211;17.484999656677246;16.670000076293945;16.764999389648438;16.3100004196167;17.94499969482422;18.114999771118164;18.905000686645508;18.740001678466797;22.06999969482422 False 20.0 20.0 0.0 0.346968412399292 1.0174741744995115 1.52 0.1923 0.1721 3.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 2.0 7450.0 1.3390154798119474 21.88705658195293 19.220001220703125 1.52 1.512 2.1 8D19 True 0.0201999999999999 False True 8D19_GSH_D 8d19 2022-05-26 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 1.52 8d19__1__1.A__1.C_1.D 8d19 1 ion 25 17 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.C;1.D A;A 2;3 8d19__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 24.479999999999997;30.593149999999998;31.032799999999998 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 17 14 1.A_387_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_387_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_394_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_394_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_294_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_384_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_337_type:water_bridges__donortype:N3__acceptortype:Nam__protisdon:True;1.A_337_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_343_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.A A 1 419 Pfam__PF05147,UniProt__O43813 1.C;1.G A;A 2;4 1.A_343_323;1.A_384_364;1.A_394_374;1.A_387_367;1.A_294_274;1.A_24_4;1.A_337_317 1.A_24_4;1.A_82_62;1.A_239_219;1.A_291_271;1.A_292_272;1.A_294_274;1.A_296_276;1.A_297_277;1.A_337_317;1.A_342_322;1.A_343_323;1.A_384_364;1.A_385_365;1.A_386_366;1.A_387_367;1.A_388_368;1.A_394_374 14.0 0.71 18.0 0.64 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['44.00'] ['32.29'] ['0.03'] ['3.81'] ['-85.00'] Pass GSH -1820592 305 8D19__F__GSH 0.977 0.074 19.4 1.0 20.0 1.0 B 501.0 F 3.0 . True 0.077;0.071;0.079;0.086;0.068;0.077;0.067;0.065;0.068;0.083;0.07;0.068;0.07;0.068;0.07;0.059;0.069;0.101;0.087;0.078;0.073;0.066;0.083;0.119;0.063;0.062;0.087;0.067;0.066;0.067;0.069;0.077;0.067;0.076 -0.517;-0.295;-0.112;-0.087;-0.388;-0.13;-0.436;-0.468;-0.63;-0.178;-0.48;-0.416;-0.279;-0.186;-0.377;-0.476;-0.599;-0.322;0.116;-0.074;-0.028;-0.456;0.032;0.209;-0.493;-0.534;-0.183;-0.398;-0.446;-0.422;-0.39;-0.633;-0.307;nan 0.927;0.969;0.982;0.949;0.973;0.963;0.968;0.977;0.961;0.951;0.966;0.973;0.981;0.99;0.967;0.983;0.962;0.902;0.977;0.976;0.989;0.979;0.968;0.885;0.947;0.969;0.962;0.969;0.982;0.981;0.973;0.963;0.985;0.997 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.42;23.6;23.14;22.74;23.47;23.24;23.55;24.34;24.22;23.22;24.01;13.12;13.55;13.77;13.94;13.84;14.66;14.66;15.57;15.55;16.66;16.35;17.94;13.84;14.01;13.71;13.6;14.96;15.12;15.56;16.31;17.23;16.69;16.84;18.54;21.36;21.5;22.5;14.92;14.66;14.21;13.78;15.09;16.05;16.7;16.64;17.51;17.47;18.22;19.81;13.13;13.49;14.02;14.51;13.89;14.24;14.13;13.79;14.34;14.91;16.08;16.27;17.19;17.27;17.38;16.74;16.93;17.06;16.52;16.87;17.76;17.29;24.35;22.62;21.32;21.35;24.05;24.38;24.78;25.05;19.23;17.84;16.42;17.05;17.49;17.49;18.25;18.16;15.69;15.56;14.93;14.9;16.2;16.46;17.04;14.81;14.47;14.08;14.52;14.93;15.29;16.01;15.81;16.43;15.81;13.74;13.46;13.55;13.65;13.11;13.07;13.5;13.11;13.43;13.33;13.01;13.91;13.59;13.66;13.75;14.01;14.56;15.75;14.05;14.64;14.62;14.94;15.1;15.32;15.14;15.4;16.77;14.97;15.37;16.59;15.25;15.48;15.42;15.45;19.4;19.15;19.59;19.72;18.72;18.3;18.33;18.33;21.98;22.27;21.13;22.3;24.53;27.5;28.14;27.21;24.85;19.57;18.39;17.15;17.61;14.57;14.41;13.76;14.21;12.89;13.08;13.8;13.65;13.01;13.93;13.97;14.23;14.56;15.4;14.79;14.54;13.89;14.68;14.44;14.95;14.3;14.55;14.47;14.79;23.52;24.97;24.2;23.67;28.28;30.79;31.17;32.55;32.83;32.06;32.79;23.16;23.24;22.3;22.75;24.17;25.65;24.58;20.94;20.7;19.85;19.4;20.46;21.36;21.06;18.86;19.11;18.38;18.47;19.81;21.99;23.26;23.45;17.44;17.15;16.4;16.8;17.59;18.26;18.31;16.09;16.18;15.34;15.41;16.55;17.1;16.45;13.86;13.45;13.27;13.6;13.9;14.41;12.9;12.94;13.4;14.03;12.68;12.5;12.59;12.87;13.18;12.77;13.3;14.43;15.03;15.33;16.21;15.86;16.81;17.8;18.64;19.22;14.86;15.55;14.95;14.68;15.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;13;6;11;8;9;9;8;11;15;7;11;5;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;4;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8D19_B:ARG.24-.;8D19_B:TYR.82-.;8D19_B:THR.83-.;8D19_B:LEU.172-.;8D19_B:TYR.234-.;8D19_B:ALA.238-.;8D19_B:HIS.239-.;8D19_B:PRO.283-.;8D19_B:LEU.291-.;8D19_B:LEU.292-.;8D19_B:VAL.293-.;8D19_B:HIS.294-.;8D19_B:TRP.295-.;8D19_B:CYS.296-.;8D19_B:HIS.297-.;8D19_B:GLY.298-.;8D19_B:LEU.335-.;8D19_B:LYS.337-.;8D19_B:GLY.338-.;8D19_B:GLY.340-.;8D19_B:CYS.342-.;8D19_B:HIS.343-.;8D19_B:GLY.344-.;8D19_B:ARG.384-.;8D19_B:THR.385-.;8D19_B:PRO.386-.;8D19_B:ASP.387-.;8D19_B:THR.388-.;8D19_B:PRO.389-.;8D19_B:SER.391-.;8D19_B:PHE.393-.;8D19_B:GLU.394-.;8D19_B:GLY.395-.;8D19_E:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 18.62;18.66;19.28;20.3;20.19;18.67;18.11;17.85;18.36;17.51;18.13;18.76;18.32;17.25;17.24;20.31;21.39;22.94;23.49;22.56 18.6200008392334;18.65999984741211;19.280000686645508;20.299999237060547;20.190000534057617;18.670000076293945;18.110000610351562;17.849998474121094;18.35999870300293;17.510000228881836;18.130001068115234;18.760000228881836;18.31999969482422;17.25;17.240001678466797;20.309999465942383;21.389999389648438;22.940000534057617;23.489999771118164;22.559999465942383 19.110000610351562;18.85999870300293;18.664999961853027;19.220001220703125;18.6200008392334;20.190000534057617;20.244999885559082;18.65000057220459;18.700000762939453;18.25;17.3149995803833;17.369999885559082;16.43000030517578;16.980000495910645;16.389999389648438;18.145000457763672;18.204999923706055;18.35999870300293;20.449999809265137;18.344999313354492 False 20.0 20.0 0.0 0.3438141345977783 1.0174741744995115 1.52 0.1923 0.1721 3.84 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 100.0 2.0 7450.0 1.3390154798119474 21.88705658195293 19.220001220703125 1.52 1.512 2.1 8D19 True 0.0201999999999999 False True 8D19_GSH_F 8d19 2022-05-26 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 1.52 8d19__2__1.B__1.E_1.F 8d19 2 ion 25 13 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.E;1.F B;B 2;3 8d19__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 52.17555;10.323;48.98395 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 17 10 1.B_394_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_387_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_297_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.B_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_384_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_384_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_24_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_294_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_337_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_343_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.B B 1 419 Pfam__PF05147,UniProt__O43813 1.H;1.E B;B 4;2 1.B_343_323;1.B_297_277;1.B_384_364;1.B_394_374;1.B_387_367;1.B_294_274;1.B_24_4;1.B_337_317 1.B_24_4;1.B_82_62;1.B_239_219;1.B_291_271;1.B_292_272;1.B_294_274;1.B_296_276;1.B_297_277;1.B_337_317;1.B_342_322;1.B_343_323;1.B_384_364;1.B_385_365;1.B_386_366;1.B_387_367;1.B_388_368;1.B_394_374 14.0 0.69 18.0 0.79 23.0 Pass GSH -1820954 252 4YH2__E__GSH 0.958 0.077 20.94 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.068;0.07;0.058;0.068;0.08;0.067;0.075;0.088;0.089;0.089;0.104;0.125;0.147;0.065;0.107;0.062;0.069;0.074;0.056;0.07;0.06;0.059;0.078;0.065;0.072;0.078;0.074;0.051;0.06;0.08;0.074;0.083;0.062;0.072;0.077;0.07;0.071;0.066;0.075;0.177;0.067;0.081;0.067;0.077;0.071;0.074;0.069;0.064;0.068 -0.767;-0.478;-0.735;-0.518;-0.274;-0.705;-0.679;-0.032;-0.131;-0.131;0.182;0.809;0.519;-0.816;0.254;-0.724;-0.57;-0.665;-0.746;-0.474;-0.888;-0.701;-0.3;-0.632;-0.562;-0.35;-0.41;-0.865;-0.995;-0.46;-0.61;-0.652;-0.658;-0.342;-0.373;-0.437;-0.701;-0.829;-0.408;2.429;-0.562;-0.292;-0.793;-0.615;-0.466;-0.457;-0.4;-0.783;-0.625 0.983;0.974;0.974;0.969;0.979;0.982;0.977;0.974;0.976;0.923;0.956;0.94;0.92;0.962;0.965;0.971;0.971;0.981;0.98;0.96;0.976;0.981;0.979;0.975;0.964;0.986;0.972;0.988;0.981;0.988;0.979;0.962;0.96;0.99;0.975;0.984;0.973;0.966;0.961;0.876;0.97;0.973;0.983;0.98;0.98;0.97;0.988;0.982;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.02;20.68;18.26;20.2;23.82;34.91;47.03;24.38;19.01;21.35;17.71;17.43;19.07;21.73;19.18;19.19;16.01;16.04;11.94;17.82;21.53;15.53;14.97;12.25;15.04;14.07;15.03;14.14;14.29;15.43;16.83;15.05;14.99;15.94;15.35;12.36;10.18;12.77;13.38;11.79;13.22;13.89;13.59;13.92;16.65;14.2;12.08;13.93;14.39;16.18;17.25;13.84;17.37;16.02;14.4;15.48;14.7;15.73;12.41;11.61;14.55;14.18;14.68;14.44;14.64;21.78;21.5;22.82;29.41;24.59;28.19;20.61;25.57;25.57;30.71;32.97;34.43;45.6;25.28;53.59;30.53;37.11;39.03;43.85;39.79;37.58;39.15;33.78;32.45;28.94;30.07;33.7;38.35;50.19;61.97;68.56;68.94;69.5;22.08;20.01;22.0;22.56;22.96;21.12;25.29;24.01;25.2;25.52;29.23;28.13;29.3;28.59;33.68;36.39;34.13;25.97;23.13;23.29;19.27;19.16;18.43;21.61;21.51;23.66;18.11;19.79;20.5;20.43;18.17;17.12;16.85;17.79;19.95;21.48;18.92;17.31;16.43;15.28;18.37;13.42;14.13;16.26;16.91;16.77;17.4;19.07;19.51;20.3;20.34;20.41;24.46;24.2;26.37;25.39;20.39;18.04;18.34;20.08;18.97;17.95;19.4;16.01;13.79;16.87;15.8;15.25;18.94;17.47;13.62;11.9;16.82;16.76;15.22;16.3;15.79;14.19;12.33;12.85;14.6;16.41;17.99;18.49;12.54;13.28;15.44;15.07;15.35;14.02;18.13;14.45;17.81;15.33;18.19;18.43;23.4;19.96;16.46;16.46;16.67;14.32;16.66;24.23;22.41;22.67;13.62;14.27;16.46;15.13;15.26;14.99;11.41;12.4;14.07;18.4;13.75;15.31;25.44;21.05;20.7;17.76;12.43;11.3;12.29;16.22;14.7;11.84;10.91;12.97;13.52;11.18;15.0;13.61;14.17;13.48;17.84;16.9;15.9;12.53;12.31;11.71;14.82;13.99;12.64;13.25;13.98;13.53;14.88;14.26;14.36;14.08;14.82;16.36;15.19;13.66;17.69;28.57;32.87;30.86;14.55;11.95;12.42;13.03;14.45;19.48;15.9;15.83;15.69;16.48;13.38;14.73;14.86;16.59;15.36;16.42;18.5;16.28;16.47;15.51;19.4;15.41;12.96;20.91;16.85;13.52;17.02;17.37;17.27;18.45;14.8;19.88;20.47;18.17;17.5;16.28;19.73;21.18;19.74;25.81;24.55;28.6;34.53;24.58;28.61;21.75;25.52;26.97;28.37;23.53;40.07;44.36;51.25;55.95;59.85;51.79;52.83;53.97;49.27;50.86;45.62;48.87;14.67;14.79;17.13;15.19;17.3;22.79;15.12;15.49;18.56;18.06;19.12;22.42;18.14;15.87;20.99;20.76;19.94;20.96;22.7;19.55;10.97;14.35;11.46;13.43;14.9;12.66;15.64;19.54;16.51;12.6;13.88;14.86;13.95;12.51;13.03;12.84;15.37;15.11;15.53;13.49;14.6;10.09;12.43;14.92;14.15;15.22;16.35;14.83;15.81;15.35;11.83;12.61;13.42;15.61;11.86;11.41;14.77;15.0;11.0;14.34;15.56;13.67;13.51;15.53;16.36;14.22;14.47;19.92;19.72;23.98;21.34;19.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;7;8;8;8;12;6;8;8;9;8;12;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;12;7;7;9;10;11;12;5;8;12 8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;11;6;6;8;9;10;11;4;7;11 8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;11;6;6;8;9;10;11;4;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YH2_A:LEU.9-.;4YH2_A:PRO.11-.;4YH2_A:SER.12-.;4YH2_A:PRO.13-.;4YH2_A:PRO.14-.;4YH2_A:VAL.15-.;4YH2_A:ARG.16-.;4YH2_A:ALA.17-.;4YH2_A:VAL.18-.;4YH2_A:VAL.34-.;4YH2_A:ILE.36-.;4YH2_A:VAL.37-.;4YH2_A:ARG.39-.;4YH2_A:GLN.41-.;4YH2_A:LEU.42-.;4YH2_A:TYR.46-.;4YH2_A:ASN.50-.;4YH2_A:GLN.52-.;4YH2_A:HIS.53-.;4YH2_A:THR.54-.;4YH2_A:VAL.55-.;4YH2_A:PRO.56-.;4YH2_A:THR.57-.;4YH2_A:TRP.66-.;4YH2_A:ASP.67-.;4YH2_A:SER.68-.;4YH2_A:HIS.69-.;4YH2_A:ALA.70-.;4YH2_A:ILE.71-.;4YH2_A:ILE.72-.;4YH2_A:LEU.100-.;4YH2_A:GLU.103-.;4YH2_A:SER.104-.;4YH2_A:GLY.105-.;4YH2_A:PHE.108-.;4YH2_A:ALA.109-.;4YH2_A:ILE.112-.;4YH2_A:ARG.113-.;4YH2_A:SER.116-.;4YH2_A:PHE.121-.;4YH2_A:SER.163-.;4YH2_A:SER.166-.;4YH2_A:LEU.209-.;4YH2_C:GLN.98-.;4YH2_C:HIS.101-.;4YH2_C:PHE.102-.;4YH2_C:GLY.105-.;4YH2_C:VAL.106-.;4YH2_C:PHE.141-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 21.27;18.66;15.83;20.23;19.08;16.75;15.92;16.86;16.42;18.24;22.25;21.43;21.35;21.19;25.35;21.85;25.89;27.22;23.49;29.62 21.270000457763672;18.65999984741211;15.829999923706055;20.23000144958496;19.079999923706055;16.75;15.920000076293945;16.85999870300293;16.420000076293945;18.240001678466797;22.25;21.43000030517578;21.349998474121094;21.190000534057617;25.349998474121094;21.849998474121094;25.889999389648438;27.220001220703125;23.489999771118164;29.6200008392334 15.920000076293945;16.280000686645508;16.289999961853027;15.795000076293945;16.260000228881836;16.760000228881836;17.469999313354492;17.644999504089355;18.369998931884766;16.869998931884766;18.954999923706055;20.34000015258789;19.790000915527344;18.65999984741211;17.81999969482422;21.43000030517578;23.22499942779541;22.164999961853027;21.34000015258789;23.22499942779541 False 20.0 20.0 0.0 0.4063694477081299 1.7403857707977295 1.72 0.19 0.16 0.77 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.12 0.45 8099.0 0.7432372868455243 25.54107674164071 22.440000534057617 1.72 1.72 4YH2 True 0.03 False True 4YH2_GSH_E 4yh2 2015-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 1.72 4yh2__1__1.A__1.E 4yh2 1 artifact 22 21 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.A;1.C A;C 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.E A 2 4yh2__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -29.87545;-8.7075;29.522 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 21 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_14_type:hydrophobic_contacts;1.A_108_type:hydrophobic_contacts;1.A_54_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_54_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_69_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.A;1.C A;C 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.I A 3 1.A_113_111;1.A_53_51;1.A_55_53;1.A_54_52;1.A_67_65;1.A_108_106;1.A_41_39;1.A_68_66;1.A_14_12;1.A_69_67 1.A_9_7;1.A_12_10;1.A_13_11;1.A_14_12;1.A_36_34;1.A_41_39;1.A_42_40;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_103_101;1.A_104_102;1.A_108_106;1.A_113_111;1.A_121_119;1.C_101_98 15.0 1.91 12.0 1.5 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.84', '4.18'] ['1.42', '1.42'] ['CG1,CD1,N2', 'CA2,C2,N3'] ['471', '366'] ['115.83', '116.54'] ['1.73', '2.02'] ['0.11', '0.06'] ['2.22', '2.17'] ['119.68', '120.92'] Pass GSH -1820955 253 4YH2__G__GSH 0.95 0.087 21.64 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.064;0.073;0.072;0.072;0.065;0.12;0.068;0.072;0.061;0.052;0.06;0.05;0.061;0.072;0.068;0.057;0.085;0.066;0.093;0.127;0.071;0.076;0.071;0.088;0.063;0.074;0.068;0.08;0.068;0.066;0.075;0.064;0.08;0.095;0.075;0.074;0.061;0.064;0.06;0.08;0.104;0.076;0.069;0.073;0.057;0.074;0.082;0.088;0.141;0.107;0.069;0.066;0.062 -0.832;-0.429;-0.513;-0.342;-0.757;-0.108;-0.625;-0.342;-0.95;-0.843;-0.696;-0.884;-0.661;-0.574;-0.795;-0.73;-0.235;-0.731;-0.112;0.862;-0.745;-0.302;-0.715;-0.243;-0.696;-0.48;-0.765;-0.299;-0.517;-0.731;-0.376;-0.604;-0.183;-0.176;-0.408;-0.41;-0.64;-0.888;-0.995;-0.453;-0.343;-0.388;-0.4;-0.485;-0.73;-0.62;-0.562;-0.158;0.169;0.468;-0.523;-0.581;-0.924 0.982;0.975;0.981;0.99;0.988;0.938;0.979;0.977;0.974;0.972;0.98;0.978;0.988;0.945;0.981;0.978;0.961;0.97;0.959;0.937;0.965;0.951;0.961;0.98;0.975;0.978;0.976;0.965;0.966;0.977;0.958;0.989;0.958;0.941;0.974;0.953;0.984;0.982;0.974;0.979;0.939;0.97;0.988;0.97;0.986;0.973;0.964;0.952;0.962;0.919;0.982;0.975;0.977 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.17;11.89;13.97;14.78;14.86;17.76;16.79;19.22;18.23;12.45;13.61;15.21;13.0;14.44;14.32;15.73;15.46;15.33;15.77;13.32;15.35;13.88;13.32;14.28;15.42;16.81;16.76;17.27;21.34;19.68;15.9;15.83;15.69;16.48;13.92;11.72;15.12;15.61;13.03;13.9;15.61;20.42;23.25;22.32;19.89;26.8;35.6;48.4;50.72;43.9;20.41;18.53;18.91;19.86;17.77;15.46;19.46;18.7;24.49;22.57;22.36;18.24;19.84;21.82;26.5;20.95;27.0;23.06;19.4;18.99;24.19;29.23;24.55;19.66;19.14;19.63;19.49;22.59;21.29;22.95;19.13;18.08;19.96;17.69;21.67;23.2;17.83;17.61;15.0;16.95;16.39;15.96;15.29;17.91;15.7;15.08;14.77;17.58;18.26;16.5;13.62;16.08;19.03;16.37;18.36;18.7;15.02;19.54;18.28;16.59;19.6;19.52;17.43;19.62;17.74;17.89;19.73;15.83;15.32;14.5;18.98;17.28;13.31;17.9;17.31;17.97;19.71;16.17;16.43;15.23;24.98;26.52;29.76;34.61;28.95;25.79;25.96;27.14;23.84;26.83;27.8;28.03;37.08;36.56;37.81;32.85;37.91;33.54;32.26;40.07;37.83;48.97;29.49;27.01;25.79;26.59;28.72;29.58;22.02;22.34;27.12;29.63;26.51;26.42;26.77;25.89;26.89;31.01;22.49;24.02;23.68;24.99;23.43;21.91;24.17;25.42;22.97;23.35;28.35;28.98;29.89;22.03;22.9;26.08;26.36;27.95;24.24;26.54;26.03;24.75;22.84;26.12;19.91;22.2;22.64;22.03;23.33;20.52;19.75;23.82;21.12;20.93;19.65;21.23;17.14;18.26;19.01;19.95;20.29;18.05;17.96;22.59;18.37;19.7;23.3;23.61;21.54;21.73;24.56;22.3;20.5;19.65;23.81;21.92;17.27;18.76;19.12;23.09;18.89;20.93;19.25;16.59;11.89;17.24;17.64;23.15;22.0;18.46;17.94;18.85;16.16;16.98;18.09;19.36;17.99;18.1;16.12;20.14;19.72;19.85;21.12;20.61;18.34;17.91;19.65;17.97;18.77;15.38;20.4;20.88;18.3;21.52;19.65;19.77;24.23;19.13;16.94;18.61;21.21;17.27;15.39;22.31;25.64;23.07;15.6;15.03;16.2;16.33;17.03;15.98;14.23;15.31;18.44;18.77;14.93;16.04;24.11;21.74;26.21;20.4;16.07;19.26;18.53;16.74;19.55;13.82;14.63;16.31;20.06;15.13;15.72;16.94;19.81;15.74;16.95;18.38;18.19;15.16;15.93;14.78;15.8;10.8;14.27;13.42;13.07;10.95;12.65;16.91;14.93;11.05;10.11;14.74;16.65;14.61;15.87;26.95;25.81;27.57;12.21;15.56;14.97;15.21;17.15;22.79;11.83;12.61;13.42;15.61;13.72;13.9;15.32;16.02;15.04;12.91;13.59;17.92;16.13;18.26;15.58;13.34;14.75;19.03;17.57;14.97;15.95;14.59;17.65;17.58;15.24;17.9;15.11;21.94;13.99;15.14;16.66;20.14;17.1;16.66;18.67;21.49;21.92;25.02;23.48;17.55;19.89;22.52;24.14;25.33;40.01;17.31;21.74;21.53;27.22;26.34;43.61;51.28;56.24;57.47;23.83;24.02;34.16;34.98;30.41;36.07;40.81;39.75;39.72;43.78;45.18;15.0;13.82;16.0;14.8;17.6;20.68;17.37;16.85;14.79;17.48;18.5;26.61;18.76;18.36;20.12;22.16;19.07;18.55;21.44;19.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;5;8;10;12;5;9;8;7;8;8;8;12;6;8;8;9;8;12;6;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;10;12;7;7;9 9;10;11;4;7;9;11;4;8;7;6;7;7;7;11;5;7;7;8;7;11;5;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8 9;10;11;4;7;9;11;4;8;7;6;7;7;7;11;5;7;7;8;7;11;5;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YH2_A:GLN.98-.;4YH2_A:HIS.101-.;4YH2_A:PHE.102-.;4YH2_A:GLY.105-.;4YH2_A:VAL.106-.;4YH2_A:GLU.137-.;4YH2_A:PHE.141-.;4YH2_C:GLY.8-.;4YH2_C:LEU.9-.;4YH2_C:PRO.11-.;4YH2_C:SER.12-.;4YH2_C:PRO.13-.;4YH2_C:PRO.14-.;4YH2_C:VAL.15-.;4YH2_C:ARG.16-.;4YH2_C:ALA.17-.;4YH2_C:VAL.18-.;4YH2_C:VAL.34-.;4YH2_C:ILE.36-.;4YH2_C:VAL.37-.;4YH2_C:ARG.39-.;4YH2_C:ALA.40-.;4YH2_C:GLN.41-.;4YH2_C:LEU.42-.;4YH2_C:TYR.46-.;4YH2_C:ASN.50-.;4YH2_C:GLN.52-.;4YH2_C:HIS.53-.;4YH2_C:THR.54-.;4YH2_C:VAL.55-.;4YH2_C:PRO.56-.;4YH2_C:THR.57-.;4YH2_C:TRP.66-.;4YH2_C:ASP.67-.;4YH2_C:SER.68-.;4YH2_C:HIS.69-.;4YH2_C:ALA.70-.;4YH2_C:ILE.71-.;4YH2_C:ILE.72-.;4YH2_C:LEU.100-.;4YH2_C:GLU.103-.;4YH2_C:SER.104-.;4YH2_C:GLY.105-.;4YH2_C:PHE.108-.;4YH2_C:ALA.109-.;4YH2_C:ILE.112-.;4YH2_C:ARG.113-.;4YH2_C:SER.116-.;4YH2_C:LYS.117-.;4YH2_C:PHE.121-.;4YH2_C:SER.163-.;4YH2_C:SER.166-.;4YH2_C:LEU.209-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 21.97;21.93;19.17;23.54;22.38;20.92;16.78;16.69;18.16;15.64;16.94;21.85;21.34;19.57;29.05;22.87;26.89;26.87;25.42;24.73 21.969999313354492;21.93000030517578;19.170000076293945;23.540000915527344;22.3799991607666;20.920000076293945;16.780000686645508;16.690000534057617;18.15999984741211;15.640000343322754;16.940000534057617;21.849998474121094;21.34000015258789;19.56999969482422;29.049999237060547;22.869998931884766;26.889999389648438;26.869998931884766;25.420000076293945;24.73000144958496 16.780000686645508;17.64000129699707;17.835000038146973;17.940000534057617;17.149999618530273;18.130000114440918;18.640000343322754;18.640000343322754;19.15999984741211;18.610000610351562;19.35999870300293;21.515000343322754;21.700000762939453;19.170000076293945;18.760000228881836;21.920000076293945;23.149999618530273;22.899999618530273;23.32499885559082;22.35999870300293 False 20.0 20.0 0.0 0.4526548385620117 1.7403857707977295 1.72 0.19 0.16 0.77 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.12 0.45 8099.0 0.7432372868455243 25.54107674164071 22.440000534057617 1.72 1.72 4YH2 True 0.03 False True 4YH2_GSH_G 4yh2 2015-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 1.72 4yh2__1__1.C__1.G 4yh2 1 artifact 22 19 1.C C 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.A;1.C A;C 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.G C 2 4yh2__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -12.253150000000002;-13.552849999999998;17.431549999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 19 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_67_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_67_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.C_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_14_type:hydrophobic_contacts;1.C_108_type:hydrophobic_contacts;1.C_69_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.C_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_104_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.A;1.C A;C 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.I;1.K A;C 3;3 1.C_68_65;1.C_104_101;1.C_69_66;1.C_113_110;1.C_67_64;1.C_14_11;1.C_108_105;1.C_53_50;1.C_41_38;1.C_55_52 1.A_101_99;1.C_9_6;1.C_12_9;1.C_13_10;1.C_14_11;1.C_36_33;1.C_41_38;1.C_42_39;1.C_52_49;1.C_53_50;1.C_54_51;1.C_55_52;1.C_56_53;1.C_66_63;1.C_67_64;1.C_68_65;1.C_69_66;1.C_103_100;1.C_104_101;1.C_108_105;1.C_113_110;1.C_121_118 15.0 1.79 12.0 1.7 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.42', '4.16'] ['1.41', '1.42'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'O2,C2,N3', 'C3,CA3,N3'] ['471', '1899', '366', '1637', '54'] ['115.83', '122.95', '116.54', '122.99', '110.43'] ['1.73', '1.69', '2.02', '2.15', '1.93'] ['0.13', '0.02', '0.46', '0.03', '1.93'] ['2.20', '-2.08', '2.57', '-2.10', '3.46'] ['119.65', '119.44', '121.72', '118.48', '117.10'] Pass GSH -1820956 254 4YH2__F__GSH 0.962 0.069 20.89 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.063;0.051;0.051;0.07;0.061;0.069;0.063;0.067;0.07;0.075;0.1;0.096;0.098;0.058;0.066;0.067;0.066;0.071;0.069;0.063;0.072;0.06;0.064;0.073;0.073;0.063;0.062;0.063;0.101;0.063;0.076;0.109;0.068;0.062;0.082;0.07;0.071;0.059;0.102;0.127;0.133;0.075;0.07;0.08;0.074;0.076;0.075;0.076;0.076;0.069;0.068 -0.898;-0.864;-0.869;-0.478;-0.661;-0.653;-0.879;-0.505;-0.627;-0.496;0.075;0.052;-0.296;-0.933;-0.819;-0.588;-0.623;-0.715;-0.504;-0.626;-0.574;-0.681;-0.604;-0.392;-0.545;-0.638;-0.634;-0.595;0.102;-0.914;-0.558;-0.27;-0.542;-0.537;-0.232;-0.437;-0.701;-0.945;0.112;-0.05;1.196;-0.408;-0.504;-0.453;-0.665;-0.373;-0.429;-0.388;-0.264;-0.653;-0.625 0.978;0.963;0.984;0.984;0.976;0.98;0.982;0.967;0.975;0.958;0.967;0.966;0.927;0.981;0.966;0.971;0.978;0.979;0.976;0.981;0.987;0.978;0.982;0.978;0.966;0.982;0.977;0.98;0.965;0.985;0.985;0.94;0.976;0.989;0.966;0.967;0.98;0.967;0.967;0.936;0.913;0.971;0.974;0.942;0.98;0.985;0.985;0.969;0.992;0.976;0.979 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.68;24.35;24.04;21.28;24.79;23.29;28.29;22.7;19.43;16.81;16.24;19.72;23.05;18.52;18.35;17.64;17.26;17.93;15.07;19.29;19.87;14.6;15.48;13.93;15.49;18.23;13.84;12.42;12.75;13.89;15.41;13.87;15.92;16.57;14.62;11.08;12.31;15.17;14.87;15.29;16.84;13.76;15.34;11.17;13.84;14.7;14.08;15.69;18.3;15.97;16.06;17.25;16.32;13.21;13.94;13.05;14.91;14.37;11.25;13.08;14.7;14.66;11.93;15.71;13.23;26.52;26.99;27.7;29.72;30.03;26.02;26.33;25.18;20.3;25.85;28.69;20.71;30.77;37.12;30.89;23.53;27.54;32.58;33.05;33.27;38.35;38.34;24.55;22.25;22.34;24.32;36.38;43.95;32.28;36.65;43.32;46.28;37.45;19.61;18.14;19.34;20.11;18.2;18.49;20.8;19.46;21.16;21.19;21.18;24.38;25.6;19.77;24.95;32.97;24.97;19.55;17.84;18.57;20.65;18.35;18.66;18.35;15.18;19.99;19.9;18.81;20.59;17.27;18.22;18.74;17.23;17.18;18.46;19.41;13.97;17.53;15.04;17.91;16.95;14.48;13.86;16.15;16.7;16.77;16.94;17.59;16.66;19.2;23.05;20.61;22.3;20.8;21.25;23.66;15.02;16.88;17.37;18.61;15.73;17.83;17.93;15.82;14.26;15.09;16.84;18.23;19.66;17.13;16.24;17.01;15.94;15.31;13.77;13.82;14.23;13.43;14.06;18.56;17.37;18.65;18.76;17.62;15.6;13.46;15.89;14.43;17.73;17.51;16.33;14.75;16.45;16.98;17.19;16.66;20.32;16.44;14.31;14.19;13.08;15.12;15.38;19.01;20.73;20.66;14.54;14.23;13.78;13.18;15.06;15.84;12.23;11.47;14.75;16.19;11.71;16.72;22.56;16.93;28.0;21.58;11.9;12.44;14.43;14.53;14.11;12.87;13.41;11.63;13.97;12.96;13.51;14.71;16.15;12.97;12.69;13.65;13.47;11.18;13.07;13.69;16.71;10.36;10.37;13.68;12.29;12.14;13.73;14.15;13.92;11.52;12.85;14.52;15.33;14.57;16.5;28.28;25.98;31.34;11.4;12.05;16.29;14.89;15.11;19.93;13.17;14.03;18.51;16.87;12.27;14.52;17.78;18.72;15.11;14.71;12.79;14.41;20.51;15.61;16.7;14.4;15.7;19.56;18.82;15.35;15.45;16.44;20.86;19.84;17.15;21.12;20.11;24.04;17.83;18.65;19.42;22.05;19.25;19.59;22.67;23.38;26.63;24.4;26.75;19.83;25.44;33.96;28.91;28.39;47.23;29.16;37.07;26.88;28.89;43.92;52.6;59.68;63.93;65.36;28.99;28.32;33.51;34.01;33.62;44.28;44.38;44.29;43.56;43.22;42.64;13.63;12.33;13.37;13.08;14.98;22.02;14.05;16.59;16.32;15.53;16.55;23.74;19.63;20.47;23.13;20.84;21.43;23.0;24.44;21.92;11.76;12.8;12.29;12.05;13.58;14.95;15.87;16.15;16.43;11.89;10.8;13.12;13.14;10.75;10.87;14.43;14.57;13.45;12.45;12.19;9.89;12.62;12.53;13.37;12.28;15.04;15.3;12.6;15.05;14.0;11.98;9.84;13.95;16.65;13.12;21.21;14.83;13.85;15.03;14.68;12.69;12.86;14.71;16.3;15.48;14.84;16.4;15.3;13.8;15.31;15.35;15.54;16.93;21.47;23.54;22.76;21.49;17.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;7;8;8;8;12;6;8;8;9;8;12;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;10;12;7;7;9;10;11;12;7;5;8;12 8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8;9;10;11;6;4;7;11 8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8;9;10;11;6;4;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YH2_B:LEU.9-.;4YH2_B:PRO.11-.;4YH2_B:SER.12-.;4YH2_B:PRO.13-.;4YH2_B:PRO.14-.;4YH2_B:VAL.15-.;4YH2_B:ARG.16-.;4YH2_B:ALA.17-.;4YH2_B:VAL.18-.;4YH2_B:VAL.34-.;4YH2_B:ILE.36-.;4YH2_B:VAL.37-.;4YH2_B:ARG.39-.;4YH2_B:GLN.41-.;4YH2_B:LEU.42-.;4YH2_B:TYR.46-.;4YH2_B:ASN.50-.;4YH2_B:GLN.52-.;4YH2_B:HIS.53-.;4YH2_B:THR.54-.;4YH2_B:VAL.55-.;4YH2_B:PRO.56-.;4YH2_B:THR.57-.;4YH2_B:TRP.66-.;4YH2_B:ASP.67-.;4YH2_B:SER.68-.;4YH2_B:HIS.69-.;4YH2_B:ALA.70-.;4YH2_B:ILE.71-.;4YH2_B:ILE.72-.;4YH2_B:LEU.100-.;4YH2_B:GLU.103-.;4YH2_B:SER.104-.;4YH2_B:GLY.105-.;4YH2_B:PHE.108-.;4YH2_B:ALA.109-.;4YH2_B:ILE.112-.;4YH2_B:ARG.113-.;4YH2_B:SER.116-.;4YH2_B:LYS.117-.;4YH2_B:PHE.121-.;4YH2_B:SER.163-.;4YH2_B:SER.166-.;4YH2_B:LEU.209-.;4YH2_D:GLN.98-.;4YH2_D:HIS.101-.;4YH2_D:PHE.102-.;4YH2_D:SER.104-.;4YH2_D:GLY.105-.;4YH2_D:VAL.106-.;4YH2_D:PHE.141-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 24.75;19.45;18.72;19.43;20.57;18.7;17.77;16.87;19.26;17.92;15.66;20.24;18.86;17.08;23.95;22.54;22.2;33.77;24.34;25.77 24.75;19.44999885559082;18.720001220703125;19.43000030517578;20.56999969482422;18.700000762939453;17.770000457763672;16.869998931884766;19.260000228881836;17.920000076293945;15.660000801086426;20.240001678466797;18.85999870300293;17.079999923706055;23.94999885559082;22.540000915527344;22.200000762939453;33.77000045776367;24.34000015258789;25.770000457763672 15.479999542236328;15.929999828338623;15.920000076293945;15.865000247955322;15.479999542236328;16.874999046325684;17.03499984741211;17.260000228881836;17.829999923706055;17.260000228881836;18.23000144958496;19.02999973297119;18.550000190734863;18.23000144958496;18.23000144958496;20.270000457763672;20.71000099182129;20.454999923706055;20.979999542236328;19.59000015258789 False 20.0 20.0 0.0 0.4301588535308838 1.7403857707977295 1.72 0.19 0.16 0.77 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.12 0.45 8099.0 0.7432372868455243 25.54107674164071 22.440000534057617 1.72 1.72 4YH2 True 0.03 False True 4YH2_GSH_F 4yh2 2015-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 1.72 4yh2__2__1.B__1.F 4yh2 2 artifact 22 16 1.B B 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.B;1.D B;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.F B 2 4yh2__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 12.96035;-4.0647;28.1989 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 16 1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.B_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_108_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.B;1.D B;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.J B 3 1.B_113_110;1.B_53_50;1.B_55_52;1.B_67_64;1.B_108_105;1.B_41_38;1.B_68_65;1.B_104_101;1.B_69_66 1.B_9_6;1.B_12_9;1.B_13_10;1.B_14_11;1.B_36_33;1.B_39_36;1.B_41_38;1.B_42_39;1.B_52_49;1.B_53_50;1.B_54_51;1.B_55_52;1.B_56_53;1.B_66_63;1.B_67_64;1.B_68_65;1.B_69_66;1.B_103_100;1.B_104_101;1.B_108_105;1.B_113_110;1.D_101_100 15.0 1.82 12.0 1.51 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['3.93', '3.74'] ['1.42', '1.41'] ['CG1,CD1,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '85', '34', '54'] ['115.83', '109.76', '114.19', '110.43'] ['1.73', '2.06', '1.12', '1.93'] ['0.39', '0.62', '0.46', '0.12'] ['2.05', '-2.08', '-2.35', '2.27'] ['119.39', '105.48', '111.55', '114.80'] ['N1'] ['2.35'] ['0.50'] ['1'] Pass GSH -1820957 255 4YH2__H__GSH 0.948 0.1 28.94 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.065;0.065;0.069;0.068;0.062;0.072;0.061;0.061;0.066;0.059;0.078;0.058;0.066;0.074;0.09;0.068;0.066;0.174;0.139;0.155;0.109;0.17;0.088;0.082;0.1;0.1;0.107;0.067;0.068;0.071;0.083;0.067;0.064;0.089;0.082;0.075;0.076;0.088;0.103;0.076;0.076;0.07;0.063;0.063;0.085;0.081;0.105;0.112;0.069;0.065;0.064 -0.816;-0.578;-0.597;-0.542;-0.537;-0.574;-0.821;-0.95;-0.559;-0.715;-0.315;-0.722;-0.731;-0.696;0.014;-0.679;-0.731;2.053;1.175;0.652;-0.079;1.903;-0.019;-0.338;-0.229;0.075;0.33;-0.705;-0.518;-0.452;-0.093;-0.646;-0.619;-0.131;-0.167;-0.594;-0.567;-0.243;-0.358;-0.388;-0.264;-0.569;-0.595;-0.914;-0.512;-0.292;0.202;0.608;-0.523;-0.6;-0.872 0.981;0.983;0.976;0.976;0.989;0.979;0.98;0.984;0.964;0.98;0.984;0.988;0.969;0.98;0.964;0.984;0.958;0.928;0.94;0.918;0.973;0.912;0.91;0.945;0.946;0.924;0.961;0.954;0.968;0.984;0.945;0.977;0.984;0.947;0.984;0.98;0.981;0.975;0.964;0.969;0.992;0.971;0.975;0.978;0.968;0.96;0.935;0.885;0.969;0.982;0.983 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.69;11.82;11.37;14.32;12.61;12.75;18.47;22.51;18.84;10.57;12.96;14.4;13.19;9.8;10.59;11.95;12.44;11.69;13.43;10.72;12.21;12.84;14.43;11.01;10.72;14.25;12.48;17.67;15.24;14.96;11.4;12.05;16.29;14.89;15.11;19.93;13.17;14.03;18.51;16.87;13.28;15.27;14.53;16.41;15.9;15.9;16.15;16.9;15.25;14.03;14.89;15.78;17.51;24.47;18.76;25.47;20.07;20.35;16.53;18.66;17.95;16.01;21.16;21.99;27.09;19.82;16.15;17.05;16.54;16.78;18.98;21.31;17.72;13.61;15.2;12.92;13.48;17.57;18.38;12.38;12.96;12.22;15.35;14.55;12.9;15.3;14.32;11.13;12.39;13.64;13.25;13.39;15.17;11.94;10.07;13.14;13.39;12.63;18.13;12.18;12.61;16.35;15.47;15.49;12.85;13.09;12.85;15.06;15.89;15.42;16.39;13.72;14.48;13.81;12.91;13.02;10.8;10.54;13.06;13.19;11.03;12.83;14.79;23.89;25.05;30.33;32.52;24.05;28.36;25.74;32.97;32.8;37.7;36.34;35.02;37.62;44.61;31.83;35.51;41.59;43.18;46.3;50.82;57.66;50.77;31.48;36.72;35.94;31.92;42.91;51.9;58.48;64.51;68.78;73.94;66.04;30.45;30.1;34.08;30.04;26.65;25.28;28.94;25.58;33.35;32.23;34.92;38.18;31.03;31.93;33.63;37.5;35.28;32.48;31.32;29.02;27.7;27.83;25.4;23.57;27.76;23.0;19.02;22.85;24.69;23.84;22.06;22.6;23.52;22.74;27.24;27.78;26.46;21.21;21.98;26.53;25.21;24.53;23.01;22.76;20.08;19.71;23.05;20.16;23.33;25.49;25.31;31.15;34.42;32.65;39.23;35.38;24.96;20.33;26.07;24.72;26.53;23.76;26.68;25.65;16.45;15.98;20.41;18.87;22.82;18.22;14.44;16.44;18.44;15.86;14.9;14.67;15.86;13.53;14.79;17.35;17.51;19.11;20.15;17.92;14.48;13.73;15.7;14.21;17.14;19.21;21.89;17.88;21.58;20.43;20.59;23.26;24.25;26.26;12.33;13.67;13.29;13.12;15.3;19.12;19.46;21.08;12.21;15.09;13.65;12.4;14.69;15.58;11.25;13.05;15.62;15.16;13.65;17.69;25.56;22.6;25.92;20.01;10.96;10.64;13.64;12.11;12.72;10.98;14.7;14.23;11.93;11.43;11.99;11.17;13.13;13.06;14.12;15.26;13.92;10.32;12.13;12.92;16.38;10.11;10.13;10.55;12.65;13.76;11.8;12.12;13.01;11.83;13.34;12.4;13.62;13.01;19.85;33.57;29.35;25.79;11.98;9.84;13.95;16.65;13.12;21.21;14.83;13.85;15.03;14.68;12.26;14.65;14.42;15.61;14.18;19.58;21.28;17.0;22.34;18.45;16.72;14.76;15.78;18.96;19.23;16.37;14.11;15.54;14.88;17.43;14.15;16.27;14.98;15.19;13.73;15.52;19.53;20.93;16.75;19.3;25.77;27.76;34.05;33.5;33.17;14.49;19.62;23.03;27.18;23.76;34.86;26.92;32.03;42.05;42.11;32.17;33.4;31.75;28.61;39.96;50.25;52.42;55.27;44.28;42.63;42.89;42.4;39.56;42.91;43.06;10.78;10.35;14.89;15.44;15.1;20.57;14.21;12.96;15.21;17.18;13.97;20.14;16.66;15.11;14.93;16.87;14.33;17.97;16.74;20.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;7;5;8;12;9;8;7;8;8;8;12;6;8;8;9;8;12;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;9;12;7;7;9 9;10;11;6;4;7;11;8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;8;11;6;6;8 9;10;11;6;4;7;11;8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;8;11;6;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4YH2_B:GLN.98-.;4YH2_B:HIS.101-.;4YH2_B:PHE.102-.;4YH2_B:SER.104-.;4YH2_B:GLY.105-.;4YH2_B:VAL.106-.;4YH2_B:PHE.141-.;4YH2_D:LEU.9-.;4YH2_D:PRO.11-.;4YH2_D:SER.12-.;4YH2_D:PRO.13-.;4YH2_D:PRO.14-.;4YH2_D:VAL.15-.;4YH2_D:ARG.16-.;4YH2_D:ALA.17-.;4YH2_D:VAL.18-.;4YH2_D:VAL.34-.;4YH2_D:ILE.36-.;4YH2_D:VAL.37-.;4YH2_D:ARG.39-.;4YH2_D:GLN.41-.;4YH2_D:LEU.42-.;4YH2_D:TYR.46-.;4YH2_D:ASN.50-.;4YH2_D:GLN.52-.;4YH2_D:HIS.53-.;4YH2_D:THR.54-.;4YH2_D:VAL.55-.;4YH2_D:PRO.56-.;4YH2_D:THR.57-.;4YH2_D:TRP.66-.;4YH2_D:ASP.67-.;4YH2_D:SER.68-.;4YH2_D:HIS.69-.;4YH2_D:ALA.70-.;4YH2_D:ILE.71-.;4YH2_D:ILE.72-.;4YH2_D:LEU.100-.;4YH2_D:GLU.103-.;4YH2_D:SER.104-.;4YH2_D:GLY.105-.;4YH2_D:PHE.108-.;4YH2_D:ALA.109-.;4YH2_D:ILE.112-.;4YH2_D:ARG.113-.;4YH2_D:SER.116-.;4YH2_D:LEU.120-.;4YH2_D:PHE.121-.;4YH2_D:SER.163-.;4YH2_D:SER.166-.;4YH2_D:LEU.209-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 33.09;29.12;25.94;27.17;23.53;22.92;22.5;19.4;22.39;21.71;24.07;27.52;27.0;24.74;36.42;34.09;38.14;41.62;35.73;41.7 33.09000015258789;29.1200008392334;25.940000534057617;27.170000076293945;23.530000686645508;22.920000076293945;22.5;19.399999618530273;22.389999389648438;21.71000099182129;24.06999969482422;27.520000457763672;27.0;24.740001678466797;36.42000198364258;34.09000015258789;38.13999938964844;41.619998931884766;35.72999954223633;41.70000076293945 15.979999542236328;17.21000099182129;17.14000129699707;15.620000839233398;17.17500114440918;19.579999923706055;21.079999923706055;21.280000686645508;22.09999942779541;21.280000686645508;23.125;25.2450008392334;25.21000099182129;21.85999870300293;19.139999389648438;25.925000190734863;28.649999618530273;27.329999923706055;25.780000686645508;30.100000381469727 False 20.0 20.0 0.0 0.412092924118042 1.7403857707977295 1.72 0.19 0.16 0.77 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.12 0.45 8099.0 0.7432372868455243 25.54107674164071 22.440000534057617 1.72 1.72 4YH2 True 0.03 False True 4YH2_GSH_H 4yh2 2015-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 1.72 4yh2__2__1.D__1.H 4yh2 2 artifact 22 18 1.D D 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.B;1.D B;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.H D 2 4yh2__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 30.903250000000003;-13.6527;36.472249999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 18 1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_113_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.D_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_41_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_108_type:hydrophobic_contacts;1.D_54_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_54_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_54_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_69_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.D_69_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.B;1.D B;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__A1ZB71 1.L D 3 1.D_54_53;1.D_68_67;1.D_69_68;1.D_113_112;1.D_67_66;1.D_108_107;1.D_53_52;1.D_41_40;1.D_55_54 1.B_101_98;1.D_9_8;1.D_12_11;1.D_13_12;1.D_14_13;1.D_36_35;1.D_41_40;1.D_42_41;1.D_52_51;1.D_53_52;1.D_54_53;1.D_55_54;1.D_56_55;1.D_66_65;1.D_67_66;1.D_68_67;1.D_69_68;1.D_103_102;1.D_104_103;1.D_108_107;1.D_113_112;1.D_121_120 15.0 1.92 12.0 1.56 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.07', '4.21'] ['1.42', '1.42'] ['CG1,CD1,N2', 'CA2,C2,N3', 'C3,CA3,N3'] ['471', '366', '54'] ['115.83', '116.54', '110.43'] ['1.73', '2.02', '1.93'] ['0.15', '0.53', '0.15'] ['2.60', '2.60', '2.28'] ['120.35', '121.79', '114.83'] Pass GSH -1821139 63 3VWX__E__GSH 0.985 0.066 19.99 1.0 20.0 1.0 A 500.0 E 2.0 . True 0.07;0.115;0.065;0.058;0.06;0.062;0.067;0.079;0.088;0.094;0.068;0.092;0.097;0.06;0.075;0.074;0.057;0.07;0.063;0.063;0.062;0.068;0.063;0.07;0.069;0.064;0.061;0.069;0.056;0.075;0.091;0.06;0.071;0.057;0.067;0.074;0.073;0.12;0.063;0.087;0.074;0.068;0.091;0.071;0.069;0.076;0.074;0.072;0.06;0.093;0.085 -0.573;0.068;-0.755;-0.916;-0.848;-0.811;-0.916;-0.814;-0.285;0.043;-0.893;-0.452;-0.188;-0.872;-0.832;-0.663;-0.955;-0.908;-0.819;-0.832;-1.027;-0.699;-0.832;-0.744;-0.796;-0.808;-0.854;-0.672;-1.279;-0.667;-0.35;-1.148;-0.631;-0.805;-0.884;-0.846;-0.877;-0.18;-0.832;-0.42;-0.629;-0.737;-0.474;-0.893;-0.778;-0.675;-0.951;-0.537;-1.071;-0.682;-0.466 0.965;0.95;0.964;0.983;0.981;0.98;0.983;0.969;0.987;0.983;0.979;0.976;0.959;0.973;0.975;0.977;0.985;0.976;0.979;0.967;0.97;0.978;0.987;0.978;0.978;0.989;0.971;0.985;0.987;0.986;0.983;0.982;0.984;0.988;0.982;0.985;0.975;0.933;0.982;0.971;0.975;0.963;0.958;0.977;0.984;0.982;0.97;0.993;0.986;0.959;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.49;19.78;23.05;20.91;22.38;22.88;23.69;21.29;25.08;30.47;26.62;37.42;21.86;21.7;21.18;21.08;21.9;24.61;22.17;21.6;18.44;18.31;17.95;22.38;19.6;17.39;17.29;16.98;16.87;16.49;17.88;18.12;15.93;15.52;15.71;16.54;16.31;16.43;17.95;15.54;16.68;16.5;15.65;16.84;18.27;18.65;16.8;18.04;16.85;18.0;19.08;20.3;20.84;19.73;20.35;20.97;20.22;17.09;17.12;15.07;17.73;16.79;17.4;17.6;17.03;18.65;17.24;18.61;20.92;22.2;22.03;23.27;20.84;21.98;21.59;20.83;20.68;21.98;21.59;21.79;21.51;21.46;23.71;22.04;23.5;22.27;23.95;23.87;28.39;31.33;32.68;34.6;33.99;35.34;21.76;18.62;21.13;19.55;19.08;16.62;18.61;16.67;19.29;16.81;18.4;20.31;21.47;21.63;20.4;20.13;20.83;22.96;24.29;22.79;23.3;22.37;22.76;20.23;21.58;17.71;19.19;16.73;19.12;19.09;20.29;21.91;21.11;21.77;21.0;20.79;22.24;19.53;21.08;19.83;19.04;17.28;19.64;20.06;21.14;25.14;20.19;18.22;18.11;17.14;19.49;17.32;20.17;20.33;20.21;20.04;20.65;18.61;18.0;17.89;18.19;18.89;18.94;17.59;18.45;17.38;17.57;18.47;18.26;18.92;18.19;16.43;16.65;17.75;16.28;16.48;16.96;15.43;18.11;18.02;17.77;19.25;19.17;19.48;19.35;18.58;17.26;17.01;16.0;17.71;18.09;16.84;19.77;18.46;16.7;19.75;19.11;20.93;19.0;17.06;16.54;15.81;15.53;17.77;17.53;20.81;20.64;16.72;16.54;15.94;15.79;16.18;16.43;14.68;14.29;15.26;15.65;15.42;14.28;15.69;15.88;14.9;16.21;15.58;15.92;14.22;16.58;15.17;16.56;16.63;16.96;18.21;15.72;16.6;17.29;15.52;17.55;16.87;17.6;16.91;15.67;17.05;18.73;19.53;16.9;16.82;15.91;16.14;17.24;17.71;18.84;20.84;16.56;17.3;15.73;16.19;17.43;19.62;19.62;20.45;21.67;15.66;14.99;15.71;16.85;14.49;16.93;17.67;17.93;17.29;17.07;16.04;17.3;17.55;17.54;18.16;19.4;18.76;17.5;17.84;18.43;17.99;16.1;18.14;17.43;17.14;18.76;18.68;21.38;21.46;19.44;19.87;19.52;20.11;20.18;25.81;27.06;22.8;20.86;20.88;23.23;23.02;22.37;29.38;29.03;30.42;33.98;29.4;35.1;20.39;21.1;22.05;23.18;20.01;19.83;20.35;26.04;25.69;27.75;27.32;26.01;26.83;29.05;27.73;32.64;30.63;27.96;18.02;17.41;16.8;17.62;17.43;21.49;18.13;19.73;19.42;19.22;20.79;23.9;23.06;22.48;24.4;26.02;24.35;26.19;25.12;26.41;16.27;16.67;15.04;14.64;16.44;17.31;20.47;23.94;21.41;16.54;14.77;15.34;15.05;15.22;15.37;15.74;17.7;16.41;17.72;16.12;17.29;14.98;15.31;15.9;14.08;16.25;16.49;19.16;15.83;18.8;18.17;18.37;15.72;16.52;13.78;16.83;16.22;16.19;19.15;18.33;20.03;16.88;17.16;16.78;19.69;17.86;16.59;16.62;17.54;18.16;17.24;19.21;20.11;20.47;21.41;18.41;22.79;26.72;30.92;32.47;34.9;19.98;18.78;18.96;17.19;18.84;20.58;19.82;22.09;20.06;19.17;19.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;9;8;7;8;8;8;12;6;7;8;9;12;11;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;6;5;12;10;9;12;8;12;7;7;9;10;13;12;10;5;8;10;12 4;8;7;6;7;7;7;11;5;6;7;8;11;10;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;5;4;11;9;8;11;7;11;6;6;8;9;12;11;9;4;7;9;11 4;8;7;6;7;7;7;11;5;6;7;8;11;10;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;5;4;11;9;8;11;7;11;6;6;8;9;12;11;9;4;7;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VWX_A:GLY.8-.;3VWX_A:ILE.9-.;3VWX_A:PRO.11-.;3VWX_A:SER.12-.;3VWX_A:PRO.13-.;3VWX_A:PRO.14-.;3VWX_A:VAL.15-.;3VWX_A:ARG.16-.;3VWX_A:ALA.17-.;3VWX_A:CYS.18-.;3VWX_A:VAL.34-.;3VWX_A:LEU.36-.;3VWX_A:PHE.37-.;3VWX_A:HIS.41-.;3VWX_A:LEU.42-.;3VWX_A:TYR.46-.;3VWX_A:ASN.50-.;3VWX_A:GLN.52-.;3VWX_A:HIS.53-.;3VWX_A:THR.54-.;3VWX_A:VAL.55-.;3VWX_A:PRO.56-.;3VWX_A:THR.57-.;3VWX_A:TRP.66-.;3VWX_A:ASP.67-.;3VWX_A:SER.68-.;3VWX_A:HIS.69-.;3VWX_A:ALA.70-.;3VWX_A:ILE.71-.;3VWX_A:MET.72-.;3VWX_A:MET.100-.;3VWX_A:GLU.103-.;3VWX_A:ALA.104-.;3VWX_A:GLY.105-.;3VWX_A:PHE.108-.;3VWX_A:GLN.109-.;3VWX_A:LEU.112-.;3VWX_A:ARG.113-.;3VWX_A:THR.116-.;3VWX_A:PHE.121-.;3VWX_A:SER.163-.;3VWX_A:SER.170-.;3VWX_A:LEU.209-.;3VWX_D:GLN.98-.;3VWX_D:TYR.101-.;3VWX_D:PHE.102-.;3VWX_D:GLU.103-.;3VWX_D:GLY.105-.;3VWX_D:VAL.106-.;3VWX_D:GLU.137-.;3VWX_D:PHE.141-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 18.63;16.97;18.26;18.53;19.12;17.93;18.5;19.08;18.33;20.37;19.52;19.36;20.61;19.74;22.0;19.72;18.86;24.8;26.2;23.31 18.630001068115234;16.969999313354492;18.260000228881836;18.530000686645508;19.1200008392334;17.93000030517578;18.5;19.079999923706055;18.329999923706055;20.369998931884766;19.520000457763672;19.35999870300293;20.610000610351562;19.740001678466797;22.0;19.720001220703125;18.85999870300293;24.799999237060547;26.200000762939453;23.309999465942383 17.15000057220459;17.75;17.55500030517578;16.91499900817871;17.730000495910645;18.125;18.380000114440918;18.610000610351562;19.079999923706055;18.459999084472656;18.6200008392334;19.079999923706055;19.079999923706055;18.649999618530273;18.874999046325684;19.489999771118164;19.89000129699707;20.040000915527344;19.9350004196167;20.15000057220459 False 20.0 20.0 0.0 0.4840831756591797 1.907917022705078 1.8 0.1905 0.164 6.62 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 0.34 8000.0 1.6804295103506384 26.31404633104801 23.40499973297119 1.8 1.8 ? 3VWX True 0.0264999999999999 False True 3VWX_GSH_E 3vwx 2012-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.8 3vwx__1__1.A__1.E 3vwx 1 artifact 26 13 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.A;1.D A;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.E A 2 3vwx__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -55.90690000000001;29.199300000000004;7.708800000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 1.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_14_type:hydrophobic_contacts;1.A_108_type:hydrophobic_contacts;1.A_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.A;1.D A;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.I;1.L A;D 3;3 1.A_69_66;1.A_108_105;1.A_41_38;1.A_67_64;1.A_68_65;1.A_113_110;1.A_14_11;1.A_53_50;1.A_55_52 1.A_11_8;1.A_12_9;1.A_13_10;1.A_14_11;1.A_15_12;1.A_36_33;1.A_41_38;1.A_42_39;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_71_68;1.A_103_100;1.A_104_101;1.A_108_105;1.A_112_109;1.A_113_110;1.A_121_118;1.D_101_98;1.D_102_99 15.0 1.62 18.0 1.03 23.0 ['CA2,N2', 'CA2,C2', 'CB2,CA2', 'O2,C2', 'O32,C3'] ['6970', '3516', '34', '10000', '9831'] ['1.45', '1.52', '1.53', '1.23', '1.30'] ['0.02', '0.03', '0.01', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['3.35', '-2.38', '-2.51', '2.92', '-2.10'] ['1.52', '1.46', '1.50', '1.29', '1.23'] Pass GSH -1821140 64 3VWX__H__GSH 0.978 0.071 22.63 1.0 20.0 1.0 D 800.0 H 2.0 . True 0.08;0.071;0.073;0.071;0.057;0.062;0.086;0.07;0.071;0.066;0.056;0.056;0.078;0.068;0.088;0.067;0.073;0.061;0.089;0.087;0.061;0.094;0.084;0.069;0.077;0.07;0.07;0.06;0.068;0.06;0.08;0.073;0.079;0.075;0.063;0.078;0.078;0.075;0.074;0.066;0.072;0.065;0.067;0.073;0.077;0.074;0.082;0.214;0.065;0.077 -0.753;-0.732;-0.745;-0.631;-0.805;-1.027;-0.781;-0.814;-0.936;-0.736;-0.952;-0.923;-0.511;-0.893;-0.675;-0.713;-0.485;-1.049;-0.519;-0.86;-0.854;-0.407;-0.433;-0.757;-0.8;-0.696;-0.695;-1.071;-0.699;-0.89;-0.494;-0.732;-0.539;-0.609;-0.794;-0.776;-0.608;-0.667;-0.951;-0.733;-0.537;-0.93;-0.955;-0.877;-0.845;-0.616;-0.407;2.527;-0.79;-0.787 0.97;0.976;0.983;0.984;0.988;0.985;0.963;0.98;0.984;0.987;0.988;0.982;0.975;0.983;0.979;0.985;0.994;0.986;0.92;0.966;0.969;0.926;0.964;0.97;0.963;0.975;0.962;0.981;0.982;0.973;0.941;0.988;0.977;0.991;0.991;0.975;0.993;0.982;0.97;0.987;0.993;0.984;0.979;0.974;0.953;0.979;0.926;0.82;0.978;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.28;17.02;17.14;15.13;19.07;18.26;22.59;25.83;25.26;16.74;16.69;16.93;15.2;16.21;15.08;15.65;14.88;16.34;15.28;16.82;18.53;15.79;15.4;14.68;14.69;16.16;15.47;17.38;17.51;19.38;18.66;17.94;15.66;14.99;15.71;16.85;14.49;16.93;17.67;17.93;17.29;17.02;18.08;17.0;17.26;17.75;20.58;17.87;21.0;20.1;18.02;18.53;19.98;24.16;34.71;34.61;39.51;18.24;16.83;17.28;17.98;17.32;18.57;18.85;20.84;20.4;23.85;21.27;17.3;18.1;19.8;19.11;16.39;18.72;19.41;19.31;16.9;16.55;18.13;18.55;17.7;17.43;17.93;15.07;15.77;15.07;15.56;15.53;18.77;15.14;15.71;16.75;15.21;16.42;14.74;16.58;15.72;15.4;15.85;15.78;16.44;16.94;16.33;15.77;16.56;15.86;15.87;16.41;19.04;14.91;14.95;16.69;16.37;17.19;16.77;18.36;23.19;22.03;18.81;17.2;18.31;15.17;14.92;14.55;16.06;15.85;15.33;15.54;17.21;16.28;16.83;19.55;22.3;23.06;23.53;24.22;23.7;24.71;22.73;29.48;33.04;33.8;35.84;33.12;34.84;39.2;36.31;34.26;32.78;33.05;32.74;34.22;34.2;41.87;44.82;46.69;29.81;27.55;29.59;27.72;28.95;27.1;27.36;28.04;27.79;27.6;28.56;31.21;33.76;31.64;30.05;30.61;34.24;38.07;32.38;32.97;32.51;31.52;30.54;29.29;25.88;30.01;24.8;27.94;24.81;22.62;27.98;26.47;27.19;26.24;26.92;25.6;25.88;22.8;24.36;24.4;24.78;24.28;23.61;26.59;23.88;23.92;24.94;23.37;21.34;22.42;22.79;21.92;23.78;21.18;23.49;22.48;24.01;21.85;20.76;21.16;19.5;22.16;23.99;22.34;21.0;19.65;17.81;19.21;20.21;22.24;20.25;17.64;17.93;18.6;18.0;18.18;17.03;17.64;18.59;19.63;19.7;19.21;19.41;21.85;21.13;20.83;19.48;18.76;16.72;21.43;22.03;21.35;21.76;24.08;21.75;23.72;22.55;25.22;24.38;18.15;16.33;15.71;16.94;17.19;18.55;21.44;18.72;15.85;15.74;15.66;16.15;18.42;16.3;15.73;15.53;16.09;17.14;14.69;16.47;17.09;15.18;17.89;16.13;15.9;16.52;16.02;16.81;16.77;18.16;17.23;16.14;17.27;16.81;18.24;17.66;17.56;16.05;16.79;15.19;16.22;16.08;17.29;19.15;19.56;15.63;15.64;16.39;15.77;13.23;14.86;19.06;20.25;15.72;16.52;13.78;16.83;16.22;16.19;19.15;18.33;20.03;16.19;17.17;18.3;16.46;15.98;16.88;17.16;16.78;19.69;17.66;16.4;16.5;17.64;16.03;16.19;17.41;19.32;17.63;19.8;20.2;15.45;17.17;17.4;18.97;17.75;21.16;20.75;23.87;23.71;19.42;19.24;20.46;20.85;20.99;22.16;23.23;22.89;19.25;22.24;22.75;23.26;20.88;24.78;24.07;26.09;28.29;29.2;27.13;23.5;24.51;24.48;27.98;24.6;24.69;24.9;25.32;31.48;33.57;34.31;29.73;37.39;39.0;43.64;38.7;40.28;49.9;47.68;53.26;49.02;51.44;48.18;15.77;15.12;13.86;16.19;14.99;16.46;20.52;20.0;20.57;21.83;19.67;19.25;22.35;21.4 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3VWX_A:GLN.98-.;3VWX_A:TYR.101-.;3VWX_A:PHE.102-.;3VWX_A:ALA.104-.;3VWX_A:GLY.105-.;3VWX_A:VAL.106-.;3VWX_A:GLU.137-.;3VWX_A:PHE.141-.;3VWX_D:ILE.9-.;3VWX_D:PRO.11-.;3VWX_D:SER.12-.;3VWX_D:PRO.13-.;3VWX_D:PRO.14-.;3VWX_D:VAL.15-.;3VWX_D:ARG.16-.;3VWX_D:ALA.17-.;3VWX_D:CYS.18-.;3VWX_D:VAL.34-.;3VWX_D:LEU.36-.;3VWX_D:LYS.39-.;3VWX_D:HIS.41-.;3VWX_D:LEU.42-.;3VWX_D:TYR.46-.;3VWX_D:ASN.50-.;3VWX_D:GLN.52-.;3VWX_D:HIS.53-.;3VWX_D:THR.54-.;3VWX_D:VAL.55-.;3VWX_D:PRO.56-.;3VWX_D:THR.57-.;3VWX_D:TRP.66-.;3VWX_D:ASP.67-.;3VWX_D:SER.68-.;3VWX_D:HIS.69-.;3VWX_D:ALA.70-.;3VWX_D:ILE.71-.;3VWX_D:MET.72-.;3VWX_D:MET.100-.;3VWX_D:GLU.103-.;3VWX_D:ALA.104-.;3VWX_D:GLY.105-.;3VWX_D:PHE.108-.;3VWX_D:GLN.109-.;3VWX_D:LEU.112-.;3VWX_D:ARG.113-.;3VWX_D:THR.116-.;3VWX_D:ALA.117-.;3VWX_D:PHE.121-.;3VWX_D:SER.163-.;3VWX_D:LEU.209-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 19.63;20.1;20.23;20.42;20.47;21.07;20.46;22.13;21.14;20.45;21.7;23.0;23.21;22.19;24.45;23.02;25.29;27.37;27.43;28.79 19.630001068115234;20.100000381469727;20.23000144958496;20.420000076293945;20.469999313354492;21.06999969482422;20.459999084472656;22.130001068115234;21.14000129699707;20.44999885559082;21.700000762939453;23.0;23.21000099182129;22.190000534057617;24.44999885559082;23.020000457763672;25.290000915527344;27.369998931884766;27.43000030517578;28.790000915527344 17.64000129699707;18.420000076293945;18.164999961853027;17.155000686645508;18.420000076293945;18.81999969482422;20.24000072479248;20.44999885559082;21.0;20.34000015258789;20.5;22.145000457763672;22.420000076293945;20.24000072479248;20.14000129699707;23.369998931884766;24.280000686645508;24.34000015258789;23.874999046325684;26.34000015258789 False 20.0 20.0 0.0 0.4618399143218994 1.907917022705078 1.8 0.1905 0.164 6.62 0.12 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.3 0.34 8000.0 1.6804295103506384 26.31404633104801 23.40499973297119 1.8 1.8 ? 3VWX True 0.0264999999999999 False True 3VWX_GSH_H 3vwx 2012-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.8 3vwx__1__1.D__1.H 3vwx 1 artifact 24 17 1.D D 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.A;1.D A;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.H D 2 3vwx__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -60.307500000000005;8.656649999999999;12.231 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 17 1.D_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.D_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_113_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.D_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_14_type:hydrophobic_contacts;1.D_108_type:hydrophobic_contacts;1.D_41_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.D_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.A;1.D A;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.I;1.L A;D 3;3 1.D_41_38;1.D_113_110;1.D_55_52;1.D_67_64;1.D_14_11;1.D_53_50;1.D_108_105;1.D_69_66;1.D_68_65 1.A_101_98;1.A_102_99;1.D_11_8;1.D_12_9;1.D_13_10;1.D_14_11;1.D_15_12;1.D_36_33;1.D_41_38;1.D_42_39;1.D_52_49;1.D_53_50;1.D_54_51;1.D_55_52;1.D_56_53;1.D_66_63;1.D_67_64;1.D_68_65;1.D_69_66;1.D_103_100;1.D_104_101;1.D_108_105;1.D_113_110;1.D_121_118 15.0 1.16 18.0 0.76 23.0 ['O12,C1', 'CA2,C2'] ['7199', '3516'] ['1.30', '1.52'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.18', '-2.15'] ['1.23', '1.47'] Pass GSH -1821141 65 3VWX__F__GSH 0.989 0.065 20.37 1.0 20.0 1.0 B 600.0 F 2.0 . 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P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 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1.B B 1 222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.B;1.C B;C 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.K;1.J C;B 3;3 1.B_69_66;1.B_108_105;1.B_41_38;1.B_67_64;1.B_68_65;1.B_113_110;1.B_14_11;1.B_53_50;1.B_55_52 1.B_11_8;1.B_12_9;1.B_13_10;1.B_14_11;1.B_15_12;1.B_36_33;1.B_41_38;1.B_42_39;1.B_52_49;1.B_53_50;1.B_54_51;1.B_55_52;1.B_56_53;1.B_66_63;1.B_67_64;1.B_68_65;1.B_69_66;1.B_71_68;1.B_103_100;1.B_104_101;1.B_108_105;1.B_112_109;1.B_113_110;1.B_121_118;1.C_101_98;1.C_102_99 15.0 1.46 18.0 0.98 23.0 ['O11,C1', 'CG1,CD1', 'CA2,N2', 'O2,C2', 'O32,C3'] ['7201', '2693', '6970', '10000', '9831'] ['1.22', '1.51', '1.45', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['2.22', '2.01', '3.02', '2.74', '-2.49'] ['1.28', '1.55', '1.52', '1.28', '1.22'] Pass GSH -1821142 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0.0264999999999999 False True 3VWX_GSH_G 3vwx 2012-09-05 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.8 3vwx__2__1.C__1.G 3vwx 2 artifact 24 16 1.C C 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.B;1.C B;C 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.G C 2 3vwx__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 -22.67065;6.017650000000001;-9.74625 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 16 1.C_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_113_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_113_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_113_type:water_bridges__donortype:Nam__acceptortype:Ng+__protisdon:False;1.C_113_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_14_type:hydrophobic_contacts;1.C_108_type:hydrophobic_contacts;1.C_41_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_69_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.B;1.C B;C 1;1 222;222 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF13417,UniProt__Q9U795 1.K;1.J C;B 3;3 1.C_41_38;1.C_113_110;1.C_55_52;1.C_67_64;1.C_14_11;1.C_53_50;1.C_108_105;1.C_69_66;1.C_68_65 1.B_101_98;1.B_102_99;1.C_11_8;1.C_12_9;1.C_13_10;1.C_14_11;1.C_15_12;1.C_36_33;1.C_41_38;1.C_42_39;1.C_52_49;1.C_53_50;1.C_54_51;1.C_55_52;1.C_56_53;1.C_66_63;1.C_67_64;1.C_68_65;1.C_69_66;1.C_103_100;1.C_104_101;1.C_108_105;1.C_113_110;1.C_121_118 15.0 1.11 18.0 0.98 23.0 ['O12,C1', 'CA2,C2', 'O2,C2'] ['7199', '3516', '10000'] ['1.30', '1.52', '1.23'] ['0.03', '0.03', '0.02'] ['0.00', '0.00', '0.00'] ['-2.05', '-2.04', '2.16'] ['1.23', '1.47', '1.27'] Pass GSH -1822713 0 4L5L__C__GSH 0.941 0.134 32.97 1.0 20.0 1.0 A 301.0 C 2.0 . 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molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.12 1.84 3769.0 1.4871899569551663 35.591574150334964 33.31999969482422 2.2 2.2 ? 4L5L True 0.06 False False 4L5L_GSH_C 4l5l 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 4l5l__1__1.A_1.B__1.C 4l5l 1 artifact 17 12 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.C A 2 4l5l__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 12.40545;-3.3233500000000005;25.443600000000004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 12 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.I A 5 1.A_45_44;1.A_69_68;1.A_41_40;1.A_55_54;1.A_67_66;1.A_68_67;1.A_54_53;1.A_13_12;1.B_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.B_97_96;1.B_101_100 15.0 1.0 12.0 1.67 15.0 ['CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['34', '34', '302'] ['111.28', '114.19', '122.34'] ['1.43', '1.12', '1.44'] ['3.09', '1.28', '0.04'] ['-3.84', '3.35', '2.04'] ['105.80', '117.97', '125.27'] Fail GSH -1822716 3 4L5L__F__GSH 0.895 0.121 41.49 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.158;0.18;0.202;0.15;0.21;0.242;0.171;0.157;0.175;0.1;0.107;0.096;0.115;0.096;0.168;0.187;0.15;0.138;0.076;0.163;0.095;0.076;0.086;0.09;0.124;0.107;0.152;0.194;0.21;0.257;0.176;0.188;0.285;0.103;0.082;0.14 0.416;0.131;1.181;0.341;1.18;1.921;0.376;0.204;0.257;-0.645;-0.452;-0.92;-0.684;-0.532;0.407;1.005;0.088;0.147;-1.088;0.084;-1.095;-0.93;-0.875;-1.029;-0.112;-0.508;0.316;0.532;1.243;2.046;0.81;0.797;2.729;-0.586;-0.937;0.179 0.965;0.971;0.981;0.978;0.981;0.969;0.962;0.979;0.882;0.97;0.952;0.939;0.945;0.954;0.965;0.956;0.966;0.955;0.961;0.936;0.932;0.975;0.967;0.968;0.96;0.96;0.986;0.943;0.964;0.976;0.975;0.973;0.968;0.926;0.976;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.19;22.97;23.1;25.2;22.45;24.7;26.32;27.64;20.13;21.9;22.79;20.32;23.65;23.74;23.35;24.12;24.36;20.13;19.68;20.03;23.65;20.6;20.8;20.56;23.38;19.17;22.34;22.57;25.32;21.26;20.9;22.23;21.5;24.11;23.92;24.18;22.72;26.13;27.66;25.31;23.59;25.04;23.14;21.93;23.38;24.61;27.13;26.01;21.59;22.7;23.51;21.41;23.07;23.08;24.44;24.73;32.68;32.74;29.86;31.35;39.69;48.94;59.47;73.41;53.84;31.21;34.9;37.5;37.28;38.07;37.43;37.69;37.64;37.71;38.84;37.7;42.43;38.95;38.48;33.47;34.44;35.86;37.02;36.58;35.01;39.14;33.82;35.7;36.81;36.16;37.87;39.78;35.97;33.91;37.93;36.88;34.23;40.84;34.06;33.37;34.14;33.95;30.23;35.23;36.52;36.41;32.15;33.93;37.17;32.82;35.11;28.86;27.11;26.81;29.12;30.95;32.57;31.18;29.37;29.5;33.23;29.92;32.55;34.36;35.1;32.24;32.95;27.44;32.81;32.79;34.89;31.12;32.3;33.61;35.2;44.74;48.84;52.83;54.01;44.92;43.6;39.0;35.35;44.72;44.12;44.97;40.11;39.33;39.8;41.6;38.36;40.45;37.4;41.12;43.86;45.32;43.84;45.09;46.65;46.91;42.7;48.5;46.84;47.55;45.54;46.87;44.18;48.93;46.39;52.07;59.76;29.34;28.58;29.76;27.73;30.07;30.21;30.62;30.28;30.07;28.47;26.4;31.0;32.71;32.21;28.9;29.22;29.16;27.04;30.63;31.11;33.18;34.11;33.4;28.15;27.08;28.77;30.46;28.17;30.03;27.28;30.6;29.4;30.47;34.21;32.04;35.09;36.55;39.86;43.29;46.0;44.14;51.72;29.2;27.33;25.73;23.95;27.83;29.16;28.08;25.46;25.49;24.83;25.01;25.99;25.53;25.05;27.63;19.97;22.33;23.02;25.02;25.99;25.01;25.77;22.67;23.11;21.51;23.56;21.97;21.73;23.11;20.43;21.83;26.51;26.2;24.27;26.24;25.52;24.51;27.84;32.09;24.03;22.87;25.56;26.67;25.92;23.85;24.78;25.03;22.99;24.54;23.6;44.68;47.82;50.62;53.09;46.64;46.79;50.62;47.22;44.91;45.79;42.26;35.8;36.02;34.75;34.92;38.46;35.63;36.25;41.77;37.05;32.34;37.46;38.97;40.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;5;9;8;9;9;10;13;15;9;12;5;9;6;9;5;15;10;10;8;9;9;8;13;8;10;7;9;6;9;8;13;9;5 8;9;4;4;8;7;8;8;9;12;14;8;11;4;8;5;8;4;14;9;9;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 8;9;4;4;8;7;8;8;9;12;14;8;11;4;8;5;8;4;14;9;9;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L5L_A:MET.94-.;4L5L_A:GLU.96-.;4L5L_A:GLY.97-.;4L5L_A:GLY.98-.;4L5L_A:LEU.99-.;4L5L_A:VAL.100-.;4L5L_A:ASP.101-.;4L5L_A:LEU.102-.;4L5L_A:GLN.125-.;4L5L_B:TYR.7-.;4L5L_B:TRP.8-.;4L5L_B:ILE.10-.;4L5L_B:ARG.11-.;4L5L_B:GLY.12-.;4L5L_B:LEU.13-.;4L5L_B:ALA.14-.;4L5L_B:ILE.17-.;4L5L_B:GLY.38-.;4L5L_B:TRP.41-.;4L5L_B:GLN.42-.;4L5L_B:LYS.45-.;4L5L_B:PRO.53-.;4L5L_B:ASN.54-.;4L5L_B:LEU.55-.;4L5L_B:PRO.56-.;4L5L_B:TYR.57-.;4L5L_B:THR.66-.;4L5L_B:GLN.67-.;4L5L_B:SER.68-.;4L5L_B:LEU.69-.;4L5L_B:ALA.70-.;4L5L_B:ILE.71-.;4L5L_B:VAL.100-.;4L5L_B:TYR.111-.;4L5L_B:ASN.204-.;4L5L_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 33.24;37.46;32.69;29.26;31.9;38.66;42.45;44.88;43.14;44.82;44.3;43.66;43.24;46.17;60.19;38.81;39.87;43.99;46.94;44.23 33.2400016784668;37.46000289916992;32.689998626708984;29.260000228881836;31.899999618530273;38.65999984741211;42.45000076293945;44.880001068115234;43.13999938964844;44.81999969482422;44.29999923706055;43.65999984741211;43.2400016784668;46.16999816894531;60.189998626708984;38.80999755859375;39.869998931884766;43.9900016784668;46.94000244140625;44.22999954223633 25.530000686645508;27.645000457763672;28.619999885559082;27.690000534057617;28.469999313354492;29.190000534057617;29.920000076293945;30.94999885559082;32.94499969482422;32.44999885559082;35.70000076293945;37.02000045776367;37.66499900817871;34.954999923706055;34.22999954223633;37.400001525878906;37.78999900817871;39.15999984741211;39.244998931884766;39.98999786376953 False 20.0 20.0 0.0 0.1595528125762939 0.6876113414764404 2.2 0.24 0.18 3.39 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.12 1.84 3769.0 1.4871899569551663 35.591574150334964 33.31999969482422 2.2 2.2 ? 4L5L True 0.06 False False 4L5L_GSH_F 4l5l 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 4l5l__1__1.A_1.B__1.F 4l5l 1 artifact 17 12 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.F B 2 4l5l__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 23.574150000000003;4.3386499999999995;8.820699999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 12 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.I;1.J A;B 5;5 1.B_67_66;1.B_54_53;1.B_13_12;1.B_41_40;1.B_55_54;1.B_69_68;1.B_68_67;1.B_45_44;1.A_101_100 1.A_97_96;1.A_101_100;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_41_40;1.B_42_41;1.B_45_44;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68 15.0 0.57 12.0 1.85 15.0 ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['3.17', '2.70'] ['-3.90', '4.62'] ['105.73', '119.39'] Fail GSH -1822979 266 4L5O__D__GSH 0.939 0.122 44.07 1.0 20.0 1.0 A 301.0 D 2.0 . True 0.092;0.135;0.082;0.088;0.096;0.12;0.098;0.133;0.126;0.127;0.135;0.099;0.1;0.1;0.093;0.094;0.085;0.121;0.114;0.127;0.112;0.142;0.152;0.132;0.149;0.131;0.156;0.112;0.104;0.119;0.154;0.148;0.156;0.093;0.152;0.182;0.189 -0.543;0.476;-0.945;-0.877;-0.325;-0.171;-0.336;0.1;0.18;0.293;-0.12;-0.862;-0.404;-0.319;-0.571;-0.696;-0.581;0.07;-0.102;-0.239;-0.173;0.272;0.667;0.08;0.51;0.281;0.686;-0.193;-0.709;0.062;0.653;0.393;0.651;-0.601;0.474;0.511;0.681 0.951;0.969;0.961;0.971;0.974;0.95;0.981;0.979;0.977;0.952;0.93;0.951;0.945;0.965;0.982;0.963;0.963;0.961;0.975;0.978;0.986;0.976;0.984;0.982;0.96;0.932;0.964;0.988;0.988;0.991;0.991;0.987;0.975;0.969;0.965;0.87;0.92 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.56;31.1;34.59;36.98;29.9;30.58;31.35;29.55;32.17;30.17;34.89;43.51;38.36;39.31;40.69;39.87;38.48;41.83;42.65;47.22;43.02;45.59;52.63;43.29;49.95;46.22;37.35;38.29;35.64;39.99;41.05;40.43;40.71;35.98;32.34;33.85;36.31;35.9;35.14;38.48;39.14;36.52;39.77;40.83;42.38;35.31;37.44;32.44;35.26;31.58;34.91;36.61;35.42;35.72;33.98;36.19;32.87;34.65;34.37;31.05;33.08;32.33;30.39;28.9;29.02;30.11;29.89;32.54;30.65;32.82;45.57;44.46;48.11;47.24;50.01;44.99;44.34;43.87;47.68;45.58;45.41;41.25;43.93;40.77;38.78;38.57;38.62;41.73;44.35;52.0;47.19;47.15;52.64;52.97;54.37;59.33;54.36;44.14;41.57;45.26;46.41;45.32;45.66;41.36;43.57;45.2;44.75;44.93;45.41;47.31;42.75;44.7;47.85;44.63;43.39;46.43;36.37;34.92;37.56;34.42;39.18;35.96;36.05;35.92;32.77;32.41;30.85;33.82;33.93;39.07;37.24;35.87;37.28;36.92;32.03;36.26;37.22;37.01;40.09;31.47;31.12;31.2;30.02;30.7;30.84;32.47;33.8;33.61;33.89;31.38;36.82;38.99;40.17;37.64;36.22;34.49;34.96;43.54;30.75;30.45;31.77;28.21;31.85;26.11;31.47;28.77;26.93;27.21;27.43;26.81;25.73;25.38;25.95;22.85;26.67;26.51;28.72;27.45;29.37;27.95;29.36;28.65;27.44;29.59;30.79;30.83;31.33;31.25;24.5;24.51;25.99;26.49;23.75;25.2;26.58;27.14;23.51;29.4;29.57;28.61;29.79;30.58;32.65;36.25;36.58;31.93;28.34;33.99;54.78;56.64;63.75;64.65;56.25;52.75;53.4;48.63;52.03;49.3;50.91;45.59;36.4;37.74;41.02;38.62;28.57;29.21;27.61;25.95;31.88;30.09;28.7;30.18;25.38;27.51;26.72;28.27;25.6;28.54;29.2;26.54;32.07;28.3;29.14;27.22;25.82;31.07;30.01;31.05;29.98;33.28;30.44;29.75;30.49;29.34;28.76;29.59;30.21;29.26;31.53;33.25;31.36;31.57;32.85;33.64;33.6;32.02;33.31;31.33;31.97;32.38;32.08;37.88;32.0;33.77;34.72;37.85;31.64;30.79;33.69;31.32;42.69;47.66;51.75;54.51;55.35;65.89;76.49;86.85;90.99;87.26;90.09;48.95;48.81;42.69;40.04;59.73;73.24;88.71;92.04;85.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;5;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;8;13;5;9;10;5;5;9;8;9;9;12;10 12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;4;8;9;4;4;8;7;8;8;11;9 12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;4;8;9;4;4;8;7;8;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L5O_A:TYR.7-.;4L5O_A:TRP.8-.;4L5O_A:ILE.10-.;4L5O_A:ARG.11-.;4L5O_A:GLY.12-.;4L5O_A:LEU.13-.;4L5O_A:ALA.14-.;4L5O_A:ILE.17-.;4L5O_A:GLY.38-.;4L5O_A:TRP.41-.;4L5O_A:GLN.42-.;4L5O_A:LYS.45-.;4L5O_A:HIS.46-.;4L5O_A:PRO.53-.;4L5O_A:ASN.54-.;4L5O_A:LEU.55-.;4L5O_A:PRO.56-.;4L5O_A:TYR.57-.;4L5O_A:THR.66-.;4L5O_A:GLN.67-.;4L5O_A:SER.68-.;4L5O_A:LEU.69-.;4L5O_A:ALA.70-.;4L5O_A:ILE.71-.;4L5O_A:VAL.100-.;4L5O_A:TYR.111-.;4L5O_A:GLY.205-.;4L5O_B:MET.94-.;4L5O_B:GLU.96-.;4L5O_B:GLY.97-.;4L5O_B:GLY.98-.;4L5O_B:LEU.99-.;4L5O_B:VAL.100-.;4L5O_B:ASP.101-.;4L5O_B:LEU.102-.;4L5O_B:ARG.108-.;4L5O_B:GLN.125-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 37.11;42.15;42.15;31.16;40.34;39.8;42.59;45.05;44.9;43.54;44.88;42.49;42.51;51.3;63.3;41.24;44.94;45.74;56.8;39.36 37.1099967956543;42.14999771118164;42.14999771118164;31.15999984741211;40.34000015258789;39.79999923706055;42.59000015258789;45.04999923706055;44.900001525878906;43.540000915527344;44.880001068115234;42.4900016784668;42.5099983215332;51.29999923706055;63.29999923706055;41.2400016784668;44.94000244140625;45.7400016784668;56.79999923706055;39.36000061035156 31.984999656677246;32.16999816894531;32.02499961853027;31.949999809265137;32.029998779296875;33.875;34.200002670288086;36.05500030517578;37.58000183105469;36.26000213623047;38.42000198364258;39.79999923706055;39.334999084472656;38.42000198364258;37.16499900817871;40.55500030517578;41.25;42.5;41.545000076293945;43.34000015258789 False 20.0 20.0 0.0 0.2529644966125488 1.210021734237671 2.09 0.2482 0.2017 5.19 0.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 1.84 5643.0 1.7118685987034366 39.743087241011786 36.52000045776367 2.09 2.089 0.400 4L5O True 0.0465 False True 4L5O_GSH_D 4l5o 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.09 4l5o__1__1.A_1.B__1.D 4l5o 1 artifact 17 13 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.D A 2 4l5o__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -28.9463;29.51890000000001;8.95325 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.P;1.O B;A 5;5 1.A_45_44;1.A_69_68;1.A_41_40;1.A_55_54;1.A_67_66;1.A_68_67;1.A_54_53;1.A_13_12;1.B_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.B_97_96;1.B_101_100 15.0 1.14 18.0 1.23 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['37.78', '75.03'] ['18.57', '35.25'] ['16.89', '10.15'] ['0.00', '0.00'] ['-29.61', '-155.06'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.37', '-2.72'] ['1.22', '1.21'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['1.12', '0.13'] ['3.21', '2.29'] ['117.81', '120.68'] ['O32', 'SG2'] ['2.39', '2.55'] ['0.46', '0.46'] ['32', '33'] Pass GSH -1822982 269 4L5O__G__GSH 0.921 0.124 44.44 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.153;0.16;0.145;0.133;0.168;0.149;0.093;0.144;0.176;0.209;0.113;0.182;0.101;0.104;0.12;0.111;0.103;0.186;0.219;0.166;0.15;0.086;0.093;0.124;0.101;0.131;0.135;0.136;0.108;0.148;0.124;0.116;0.156;0.205;0.134 0.56;0.052;0.501;0.298;0.796;0.51;-0.601;0.312;0.422;0.978;-0.099;1.551;-0.555;-0.191;-0.171;-0.095;-0.514;1.643;1.126;0.056;0.434;-0.564;-0.571;-0.091;-0.301;0.281;0.287;-0.105;-0.241;0.393;0.147;-0.248;0.651;1.846;0.315 0.991;0.97;0.971;0.98;0.973;0.96;0.979;0.98;0.901;0.903;0.935;0.971;0.957;0.981;0.937;0.979;0.971;0.954;0.906;0.925;0.956;0.968;0.966;0.945;0.983;0.967;0.977;0.975;0.987;0.978;0.982;0.98;0.975;0.953;0.957 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.54;30.9;30.54;29.15;34.3;36.22;35.47;33.14;29.2;27.55;28.87;31.34;28.96;30.57;31.62;32.52;29.63;28.39;28.58;31.74;27.65;33.52;35.88;37.31;40.55;36.93;33.93;29.43;31.53;32.86;33.62;31.87;39.79;30.58;32.65;36.25;36.58;31.93;28.34;33.99;34.02;34.96;33.76;38.22;35.83;35.75;39.54;39.67;33.18;35.06;38.33;38.39;35.94;36.22;38.21;40.92;46.39;51.92;50.9;51.54;56.61;64.38;72.93;76.55;78.48;74.1;75.6;61.51;64.13;60.94;57.32;70.48;80.69;86.24;95.62;86.25;35.89;38.06;38.85;44.11;33.68;33.51;34.65;34.95;37.41;39.79;39.07;48.05;38.93;40.39;37.28;36.97;39.28;40.62;45.86;45.28;48.39;44.82;45.36;43.78;43.39;43.92;43.94;38.56;35.76;33.77;40.31;42.63;46.14;37.79;33.22;34.15;32.35;30.81;31.33;35.55;34.97;38.49;37.93;36.29;36.99;36.16;35.83;29.33;28.66;29.02;31.57;27.06;31.74;32.57;31.52;31.72;32.96;31.8;32.56;66.18;58.47;60.83;55.02;54.51;48.34;51.46;45.43;51.71;49.64;48.74;52.04;54.08;53.33;63.4;65.45;66.33;62.22;68.62;73.98;77.27;74.12;79.31;63.55;59.95;60.07;60.2;63.56;66.13;62.83;63.73;63.87;51.61;42.87;43.6;39.69;45.29;49.77;54.45;55.24;55.08;56.96;43.22;38.1;37.1;37.2;40.59;39.26;37.96;34.44;34.27;32.78;35.12;35.36;34.4;33.11;33.13;35.01;39.41;39.48;39.09;40.04;39.66;43.36;35.52;35.19;33.02;32.01;32.1;35.24;35.48;33.48;33.3;33.71;33.75;34.85;40.49;42.39;43.39;45.04;48.91;50.16;51.85;58.26;27.97;29.31;30.69;31.49;27.32;28.51;29.23;30.32;30.28;28.38;27.17;31.28;33.0;33.56;35.69;32.76;25.38;28.78;30.16;31.02;27.6;30.54;29.96;31.35;29.8;27.23;30.12;33.11;33.0;36.92;30.8;27.91;27.32;25.14;28.13;27.09;28.61;32.1;28.18;28.47;30.17;31.13;32.9;29.26;31.53;33.25;31.36;31.57;32.85;33.64;51.19;56.25;60.79;60.16;51.29;54.52;52.36;52.9;54.65;53.85;52.29;48.55;42.26;42.84;45.92;44.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;5;9;8;9;9;12;10;13;15;9;5;9;6;9;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;8;13;5 8;9;4;4;8;7;8;8;11;9;12;14;8;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;4 8;9;4;4;8;7;8;8;11;9;12;14;8;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L5O_A:MET.94-.;4L5O_A:GLU.96-.;4L5O_A:GLY.97-.;4L5O_A:GLY.98-.;4L5O_A:LEU.99-.;4L5O_A:VAL.100-.;4L5O_A:ASP.101-.;4L5O_A:LEU.102-.;4L5O_A:ARG.108-.;4L5O_A:GLN.125-.;4L5O_B:TYR.7-.;4L5O_B:TRP.8-.;4L5O_B:ILE.10-.;4L5O_B:GLY.12-.;4L5O_B:LEU.13-.;4L5O_B:ALA.14-.;4L5O_B:ILE.17-.;4L5O_B:TRP.41-.;4L5O_B:GLN.42-.;4L5O_B:LYS.45-.;4L5O_B:HIS.46-.;4L5O_B:PRO.53-.;4L5O_B:ASN.54-.;4L5O_B:LEU.55-.;4L5O_B:PRO.56-.;4L5O_B:TYR.57-.;4L5O_B:THR.66-.;4L5O_B:GLN.67-.;4L5O_B:SER.68-.;4L5O_B:LEU.69-.;4L5O_B:ALA.70-.;4L5O_B:ILE.71-.;4L5O_B:VAL.100-.;4L5O_B:TYR.111-.;4L5O_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 43.51;41.54;37.32;33.49;34.77;41.74;43.85;43.93;40.4;43.26;45.57;44.26;48.95;50.89;62.04;40.25;47.57;48.28;48.23;49.0 43.5099983215332;41.540000915527344;37.31999969482422;33.4900016784668;34.77000045776367;41.7400016784668;43.849998474121094;43.93000030517578;40.400001525878906;43.26000213623047;45.56999969482422;44.26000213623047;48.95000076293945;50.88999938964844;62.040000915527344;40.25;47.56999969482422;48.28000259399414;48.22999954223633;49.0 34.005001068115234;34.33500099182129;34.400001525878906;33.540000915527344;33.560001373291016;35.21500015258789;35.54999923706055;37.095001220703125;39.09000015258789;37.31999969482422;39.480003356933594;40.400001525878906;40.619998931884766;39.480003356933594;39.44500160217285;43.26000213623047;43.92000198364258;45.35500144958496;44.26000213623047;48.310001373291016 False 20.0 20.0 0.0 0.1875014305114746 1.210021734237671 2.09 0.2482 0.2017 5.19 0.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 1.84 5643.0 1.7118685987034366 39.743087241011786 36.52000045776367 2.09 2.089 0.400 4L5O True 0.0465 False True 4L5O_GSH_G 4l5o 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.09 4l5o__1__1.A_1.B__1.G 4l5o 1 artifact 17 12 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.G B 2 4l5o__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -42.34065;18.0178;-2.87085 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 12 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.P B 5 1.B_67_66;1.B_54_53;1.B_13_12;1.B_41_40;1.B_55_54;1.B_69_68;1.B_68_67;1.B_45_44;1.A_101_100 1.A_97_96;1.A_101_100;1.B_7_6;1.B_8_7;1.B_10_9;1.B_13_12;1.B_41_40;1.B_42_41;1.B_45_44;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68 15.0 1.34 18.0 0.97 23.0 ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.92', '-2.20'] ['1.21', '1.23'] Pass GSH -1822985 272 4L5O__J__GSH 0.947 0.109 43.42 1.0 20.0 1.0 C 301.0 J 2.0 . True 0.104;0.093;0.102;0.1;0.089;0.126;0.093;0.12;0.114;0.098;0.092;0.085;0.083;0.083;0.108;0.099;0.102;0.105;0.132;0.104;0.106;0.1;0.122;0.116;0.107;0.076;0.083 -0.29;-0.485;-0.535;-0.7;-0.444;-0.05;-0.429;-0.166;-0.005;-0.669;-0.958;-0.655;-0.616;-0.73;-0.413;-0.336;-0.332;-0.268;-0.165;-0.309;-0.454;-0.299;-0.125;-0.155;-0.226;-0.841;-0.545 0.967;0.986;0.969;0.981;0.976;0.983;0.987;0.96;0.959;0.942;0.965;0.98;0.982;0.982;0.98;0.984;0.971;0.985;0.967;0.992;0.982;0.984;0.984;0.988;0.958;0.974;0.993 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.76;29.86;30.21;31.09;27.94;32.78;34.9;35.32;34.67;36.76;37.74;40.16;31.13;31.78;30.24;30.31;31.27;33.44;31.37;31.31;33.38;30.94;33.33;32.32;31.16;30.25;30.26;31.92;27.84;29.01;31.2;29.93;34.11;30.27;27.23;29.77;28.02;29.7;27.6;30.11;30.15;32.83;31.18;30.12;31.1;24.65;26.27;28.54;26.12;30.27;30.41;28.6;28.36;31.72;35.06;37.11;37.69;25.83;27.92;28.17;26.2;29.31;27.47;25.53;27.47;28.33;27.12;28.92;26.2;29.14;31.43;32.42;32.06;33.89;31.53;28.25;28.9;28.81;32.86;30.12;32.56;28.94;28.93;28.14;35.34;40.35;42.37;42.58;42.43;41.56;49.72;40.35;48.62;38.17;38.73;39.36;41.96;36.86;37.13;36.58;37.44;36.22;39.85;37.25;37.39;36.18;34.74;38.31;39.64;35.85;37.66;38.91;33.34;29.51;29.46;27.85;34.01;31.12;32.54;29.46;29.31;28.72;30.42;28.92;32.25;33.22;35.3;29.18;31.8;31.26;31.08;28.25;28.12;30.53;28.77;29.89;30.32;29.22;28.04;31.16;29.99;29.65;29.92;29.6;27.97;30.03;30.37;31.65;30.09;32.74;31.0;32.44;33.78;34.53;23.74;24.02;23.51;24.55;25.07;22.6;25.76;25.02;24.62;23.65;25.32;25.64;25.45;28.71;30.74;28.77;22.17;24.07;26.79;25.88;24.44;23.59;23.55;25.12;25.58;23.95;26.2;26.16;25.88;27.0;24.26;24.09;22.2;22.69;24.1;25.34;25.9;26.9;27.2;26.61;26.47;30.24;26.89;26.86;24.97;25.67;25.6;26.61;26.5;25.57;39.86;43.47;52.49;57.88;39.04;38.86;33.0;34.08;30.73;31.53;32.2;35.87;29.75;29.95;32.75;30.32;32.12;30.08;30.3;32.65;35.68;34.31;32.96;34.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;8;13;9;5 12;14;8;11;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 12;14;8;11;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L5O_C:TYR.7-.;4L5O_C:TRP.8-.;4L5O_C:ILE.10-.;4L5O_C:ARG.11-.;4L5O_C:GLY.12-.;4L5O_C:LEU.13-.;4L5O_C:ALA.14-.;4L5O_C:ILE.17-.;4L5O_C:TRP.41-.;4L5O_C:GLN.42-.;4L5O_C:LYS.45-.;4L5O_C:HIS.46-.;4L5O_C:PRO.53-.;4L5O_C:ASN.54-.;4L5O_C:LEU.55-.;4L5O_C:PRO.56-.;4L5O_C:TYR.57-.;4L5O_C:THR.66-.;4L5O_C:GLN.67-.;4L5O_C:SER.68-.;4L5O_C:LEU.69-.;4L5O_C:ALA.70-.;4L5O_C:ILE.71-.;4L5O_C:VAL.100-.;4L5O_C:TYR.111-.;4L5O_C:ASN.204-.;4L5O_C:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 45.48;39.24;34.63;31.84;30.68;40.82;38.94;40.78;37.96;41.35;46.84;45.05;40.46;52.72;68.61;45.04;46.01;44.69;53.59;43.76 45.480003356933594;39.2400016784668;34.62999725341797;31.84000015258789;30.68000030517578;40.81999969482422;38.94000244140625;40.78000259399414;37.96000289916992;41.349998474121094;46.84000015258789;45.04999923706055;40.46000289916992;52.720001220703125;68.61000061035156;45.040000915527344;46.0099983215332;44.689998626708984;53.59000015258789;43.76000213623047 29.989999771118164;29.989999771118164;29.8799991607666;29.18000030517578;29.309999465942383;30.71000099182129;30.68000030517578;31.3149995803833;34.66999816894531;31.799999237060547;32.78000259399414;32.02499961853027;31.780000686645508;32.31999969482422;31.780000686645508;32.25;32.25;32.28499984741211;32.44000053405762;33.34000015258789 False 20.0 20.0 0.0 0.1562738418579101 1.210021734237671 2.09 0.2482 0.2017 5.19 0.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 1.84 5643.0 1.7118685987034366 39.743087241011786 36.52000045776367 2.09 2.089 0.400 4L5O True 0.0465 False True 4L5O_GSH_J 4l5o 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.09 4l5o__2__1.C_2.C__1.J 4l5o 2 artifact 18 12 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.J C 2 4l5o__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 6.38455;-5.9021;19.1861 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 12 1.C_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_13_type:hydrophobic_contacts;1.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.Q C 5 1.C_45_44;1.C_69_68;1.C_41_40;1.C_55_54;1.C_67_66;1.C_68_67;1.C_54_53;1.C_13_12;2.C_101_100 1.C_7_6;1.C_8_7;1.C_10_9;1.C_13_12;1.C_41_40;1.C_42_41;1.C_45_44;1.C_53_52;1.C_54_53;1.C_55_54;1.C_56_55;1.C_66_65;1.C_67_66;1.C_68_67;1.C_69_68;2.C_97_96;2.C_98_97;2.C_101_100 15.0 1.08 18.0 1.52 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['60.08', '67.06'] ['18.57', '19.75'] ['39.18', '27.93'] ['0.00', '0.00'] ['-7.32', '-137.29'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.94', '-2.13'] ['1.20', '1.23'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['3.34', '0.32'] ['5.19', '2.65'] ['120.03', '121.93'] Pass GSH -1822990 277 4L5O__J__GSH 0.947 0.109 43.42 1.0 20.0 1.0 C 301.0 J 2.0 . True 0.104;0.093;0.102;0.1;0.089;0.126;0.093;0.12;0.114;0.098;0.092;0.085;0.083;0.083;0.108;0.099;0.102;0.105;0.132;0.104;0.106;0.1;0.122;0.116;0.107;0.076;0.083 -0.29;-0.485;-0.535;-0.7;-0.444;-0.05;-0.429;-0.166;-0.005;-0.669;-0.958;-0.655;-0.616;-0.73;-0.413;-0.336;-0.332;-0.268;-0.165;-0.309;-0.454;-0.299;-0.125;-0.155;-0.226;-0.841;-0.545 0.967;0.986;0.969;0.981;0.976;0.983;0.987;0.96;0.959;0.942;0.965;0.98;0.982;0.982;0.98;0.984;0.971;0.985;0.967;0.992;0.982;0.984;0.984;0.988;0.958;0.974;0.993 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.76;29.86;30.21;31.09;27.94;32.78;34.9;35.32;34.67;36.76;37.74;40.16;31.13;31.78;30.24;30.31;31.27;33.44;31.37;31.31;33.38;30.94;33.33;32.32;31.16;30.25;30.26;31.92;27.84;29.01;31.2;29.93;34.11;30.27;27.23;29.77;28.02;29.7;27.6;30.11;30.15;32.83;31.18;30.12;31.1;24.65;26.27;28.54;26.12;30.27;30.41;28.6;28.36;31.72;35.06;37.11;37.69;25.83;27.92;28.17;26.2;29.31;27.47;25.53;27.47;28.33;27.12;28.92;26.2;29.14;31.43;32.42;32.06;33.89;31.53;28.25;28.9;28.81;32.86;30.12;32.56;28.94;28.93;28.14;35.34;40.35;42.37;42.58;42.43;41.56;49.72;40.35;48.62;38.17;38.73;39.36;41.96;36.86;37.13;36.58;37.44;36.22;39.85;37.25;37.39;36.18;34.74;38.31;39.64;35.85;37.66;38.91;33.34;29.51;29.46;27.85;34.01;31.12;32.54;29.46;29.31;28.72;30.42;28.92;32.25;33.22;35.3;29.18;31.8;31.26;31.08;28.25;28.12;30.53;28.77;29.89;30.32;29.22;28.04;31.16;29.99;29.65;29.92;29.6;27.97;30.03;30.37;31.65;30.09;32.74;31.0;32.44;33.78;34.53;23.74;24.02;23.51;24.55;25.07;22.6;25.76;25.02;24.62;23.65;25.32;25.64;25.45;28.71;30.74;28.77;22.17;24.07;26.79;25.88;24.44;23.59;23.55;25.12;25.58;23.95;26.2;26.16;25.88;27.0;24.26;24.09;22.2;22.69;24.1;25.34;25.9;26.9;27.2;26.61;26.47;30.24;26.89;26.86;24.97;25.67;25.6;26.61;26.5;25.57;39.86;43.47;52.49;57.88;39.04;38.86;33.0;34.08;30.73;31.53;32.2;35.87;29.75;29.95;32.75;30.32;32.12;30.08;30.3;32.65;35.68;34.31;32.96;34.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;8;13;9;5 12;14;8;11;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 12;14;8;11;4;8;5;8;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4L5O_C:TYR.7-.;4L5O_C:TRP.8-.;4L5O_C:ILE.10-.;4L5O_C:ARG.11-.;4L5O_C:GLY.12-.;4L5O_C:LEU.13-.;4L5O_C:ALA.14-.;4L5O_C:ILE.17-.;4L5O_C:TRP.41-.;4L5O_C:GLN.42-.;4L5O_C:LYS.45-.;4L5O_C:HIS.46-.;4L5O_C:PRO.53-.;4L5O_C:ASN.54-.;4L5O_C:LEU.55-.;4L5O_C:PRO.56-.;4L5O_C:TYR.57-.;4L5O_C:THR.66-.;4L5O_C:GLN.67-.;4L5O_C:SER.68-.;4L5O_C:LEU.69-.;4L5O_C:ALA.70-.;4L5O_C:ILE.71-.;4L5O_C:VAL.100-.;4L5O_C:TYR.111-.;4L5O_C:ASN.204-.;4L5O_C:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 45.48;39.24;34.63;31.84;30.68;40.82;38.94;40.78;37.96;41.35;46.84;45.05;40.46;52.72;68.61;45.04;46.01;44.69;53.59;43.76 45.480003356933594;39.2400016784668;34.62999725341797;31.84000015258789;30.68000030517578;40.81999969482422;38.94000244140625;40.78000259399414;37.96000289916992;41.349998474121094;46.84000015258789;45.04999923706055;40.46000289916992;52.720001220703125;68.61000061035156;45.040000915527344;46.0099983215332;44.689998626708984;53.59000015258789;43.76000213623047 29.989999771118164;29.989999771118164;29.8799991607666;29.18000030517578;29.309999465942383;30.71000099182129;30.68000030517578;31.3149995803833;34.66999816894531;31.799999237060547;32.78000259399414;32.02499961853027;31.780000686645508;32.31999969482422;31.780000686645508;32.25;32.25;32.28499984741211;32.44000053405762;33.34000015258789 False 20.0 20.0 0.0 0.1562738418579101 1.210021734237671 2.09 0.2482 0.2017 5.19 0.62 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.95 1.84 5643.0 1.7118685987034366 39.743087241011786 36.52000045776367 2.09 2.089 0.400 4L5O True 0.0465 False True 4L5O_GSH_J 4l5o 2013-06-11 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.09 4l5o__2__1.C_2.C__2.J 4l5o 2 artifact 18 12 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 2.J C 2 4l5o__2__2.J 2 J GSH SMALLMOLECULE cofactor 11 1.9191500000000001;-8.480100000000002;40.3139 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 12 1.C_101_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.C_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.C_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.C_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_13_type:hydrophobic_contacts;2.C_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 1.C;2.C C;C 1;1 218;218 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF14497,Pfam__PF02798,UniProt__Q25595 2.Q C 5 2.C_13_12;2.C_68_67;2.C_54_53;2.C_67_66;2.C_55_54;2.C_69_68;2.C_41_40;2.C_45_44;1.C_101_100 1.C_97_96;1.C_98_97;1.C_101_100;2.C_7_6;2.C_8_7;2.C_10_9;2.C_13_12;2.C_41_40;2.C_42_41;2.C_45_44;2.C_53_52;2.C_54_53;2.C_55_54;2.C_56_55;2.C_66_65;2.C_67_66;2.C_68_67;2.C_69_68 15.0 1.08 18.0 1.52 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['60.08', '67.06'] ['18.57', '19.75'] ['39.18', '27.93'] ['0.00', '0.00'] ['-7.32', '-137.29'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.94', '-2.13'] ['1.20', '1.23'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['3.34', '0.32'] ['5.19', '2.65'] ['120.03', '121.93'] Pass GSH -1836021 137 8AWZ__H__GSH 0.953 0.079 16.47 1.0 20.0 1.0 A 306.0 H 6.0 . True 0.062;0.082;0.07;0.061;0.077;0.086;0.083;0.097;0.079;0.067;0.073;0.09;0.074;0.126;0.067;0.078;0.083;0.14;0.104;0.1;0.075;0.083;0.093;0.107;0.115;0.105;0.126;0.088;0.088;0.098;0.11;0.105;0.075;0.085;0.06;0.064;0.103;0.095;0.119;0.102;0.118;0.116;0.074;0.242;0.351 -0.572;-0.007;-0.359;-0.542;-0.203;0.166;0.017;-0.171;-0.21;-0.571;-0.43;0.051;-0.449;0.33;-0.488;-0.105;-0.18;1.539;-0.271;-0.338;-0.424;-0.071;0.262;0.605;-0.045;0.341;1.117;0.14;-0.037;-0.308;0.337;-0.033;-0.2;0.117;-0.811;-0.661;0.286;0.311;0.907;-0.246;0.49;1.089;nan;nan;nan 0.974;0.971;0.958;0.977;0.975;0.961;0.977;0.969;0.965;0.962;0.96;0.956;0.941;0.889;0.969;0.946;0.97;0.972;0.956;0.96;0.974;0.973;0.977;0.974;0.975;0.975;0.98;0.97;0.989;0.949;0.939;0.931;0.961;0.958;0.971;0.958;0.935;0.969;0.973;0.98;0.968;0.961;0.92;0.828;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;0.5;0.5 11.06;11.99;13.34;11.58;12.68;11.83;13.57;14.24;15.61;13.55;17.11;17.56;12.01;12.41;14.82;14.22;15.44;14.31;14.83;14.23;14.43;14.22;13.95;16.56;23.51;20.6;24.23;19.81;12.86;11.98;12.11;12.59;12.88;13.9;10.84;10.86;9.65;10.4;11.8;12.63;12.25;10.66;11.54;10.15;11.78;11.7;11.57;11.78;13.1;13.72;13.11;15.9;20.65;10.64;10.66;10.14;10.24;12.58;9.44;9.99;9.98;10.13;11.37;8.8;8.57;11.43;10.93;10.8;10.66;8.87;10.61;11.63;11.5;9.68;11.7;13.22;13.01;17.05;16.25;15.24;13.97;16.01;16.62;16.12;18.15;19.74;19.45;20.78;23.05;23.48;24.71;16.15;14.64;16.09;18.03;14.97;16.32;16.05;17.96;17.74;17.84;20.8;22.65;20.56;20.77;18.09;20.87;20.8;22.93;25.7;27.7;22.61;26.15;26.97;28.36;29.87;29.15;30.83;21.59;22.21;22.38;25.39;19.18;20.26;21.77;21.32;18.29;17.27;15.26;15.01;15.48;14.72;14.71;15.96;15.59;14.19;15.84;13.16;14.03;13.83;15.4;15.47;17.52;13.79;14.4;16.02;15.57;15.8;16.26;14.59;20.56;23.7;23.18;15.7;14.84;13.43;15.33;16.64;25.22;22.86;33.89;46.25;13.66;12.46;11.55;12.12;14.4;18.04;18.9;23.7;26.38;11.76;10.76;11.79;12.22;13.02;15.47;17.3;16.52;10.49;11.44;11.31;12.51;11.45;11.47;10.09;11.08;12.55;12.24;12.13;14.58;11.73;13.85;10.26;11.22;12.99;10.27;8.88;9.78;10.18;8.88;9.51;10.35;12.07;11.34;9.16;7.68;10.82;10.97;10.95;10.19;9.61;9.93;10.71;10.69;9.72;11.13;11.84;11.24;10.5;10.18;11.49;10.67;10.84;10.97;10.48;12.43;9.97;9.22;10.68;11.89;12.35;10.55;12.5;11.59;11.8;13.88;17.31;13.59;16.24;13.51;11.63;11.88;12.42;14.01;12.24;21.02;27.18;14.43;15.53;17.97;16.85;19.17;19.03;19.37;25.13;29.59;35.77;32.09;40.29;16.4;16.85;19.46;20.59;20.15;19.51;20.8;23.91;23.2;24.55;22.43;9.14;10.73;12.3;11.37;10.84;12.31;11.55;13.83;11.42;15.32;11.25;13.6;12.1;16.04;14.44;12.04;11.72;12.43;13.49;11.47;12.36;12.94;16.17;16.24;19.34;18.36;17.06;16.14;17.06;19.64;21.82;19.81;18.83;26.29;29.7;43.72;33.55;8.98;9.15;10.0;10.11;11.01;10.14;9.04;9.26;9.75;9.24;10.22;12.88;11.68;10.26;10.11;10.7;10.82;9.05;11.07;13.5;13.42;15.69;9.84;9.21;11.96;13.11;10.16;12.79;18.75;11.75;10.26;10.12;10.53;13.22;8.97;9.92;13.69;10.46;12.12;11.97;11.84;12.18;37.71;23.79;31.52;25.72;27.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;12;7;8;13;6;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;10;9;12;12;12;12;8;9;6;9;10;9;13;1;2;2 12;5;11;6;7;12;5;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;11;7;8;5;8;9;8;12;1;2;2 12;5;11;6;7;12;5;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;11;7;8;5;8;9;8;12;1;2;2 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AWZ_A:TYR.10-.;8AWZ_A:ALA.12-.;8AWZ_A:PHE.14-.;8AWZ_A:SER.15-.;8AWZ_A:PRO.16-.;8AWZ_A:TYR.17-.;8AWZ_A:ALA.18-.;8AWZ_A:ARG.20-.;8AWZ_A:VAL.21-.;8AWZ_A:VAL.37-.;8AWZ_A:ASP.38-.;8AWZ_A:ILE.39-.;8AWZ_A:LEU.40-.;8AWZ_A:ARG.41-.;8AWZ_A:MET.43-.;8AWZ_A:PHE.47-.;8AWZ_A:ASN.51-.;8AWZ_A:LEU.53-.;8AWZ_A:LYS.54-.;8AWZ_A:LYS.55-.;8AWZ_A:ILE.56-.;8AWZ_A:PRO.57-.;8AWZ_A:ALA.58-.;8AWZ_A:ALA.79-.;8AWZ_A:GLU.80-.;8AWZ_A:SER.81-.;8AWZ_A:LEU.82-.;8AWZ_A:ALA.83-.;8AWZ_A:MET.84-.;8AWZ_A:GLU.116-.;8AWZ_A:ASN.120-.;8AWZ_A:ARG.124-.;8AWZ_A:PHE.128-.;8AWZ_A:PHE.168-.;8AWZ_A:ARG.171-.;8AWZ_A:VAL.233-.;8AWZ_A:MET.235-.;8AWZ_B:ALA.113-.;8AWZ_B:LEU.114-.;8AWZ_B:GLU.116-.;8AWZ_B:ASN.117-.;8AWZ_B:TYR.118-.;8AWZ_E:FE..-.;8AWZ_F:NO..-.;8AWZ_G:NO..-. 5.0 0.0 1.0 0.0 0.0 False False H . 6.0 34.0 20.0 0.0 False 11.3;9.73;10.9;11.01;10.81;10.8;13.59;12.9;17.06;12.72;16.89;16.3;15.13;17.6;21.61;17.77;17.47;25.1;27.47;33.17;13.56;13.56;11.67;12.95;12.95;16.31;16.31;15.27;20.27;21.12;21.12;21.32;20.96;20.96 11.300000190734863;9.729999542236328;10.899999618530273;11.010000228881836;10.8100004196167;10.800000190734863;13.59000015258789;12.899999618530273;17.059999465942383;12.720000267028809;16.889999389648438;16.299999237060547;15.130000114440918;17.600000381469727;21.610000610351562;17.770000457763672;17.469999313354492;25.100000381469727;27.469999313354492;33.16999816894531;13.5600004196167;13.5600004196167;11.670000076293945;12.949999809265137;12.949999809265137;16.309999465942383;16.309999465942383;15.269999504089355;20.270000457763672;21.1200008392334;21.1200008392334;21.31999969482422;20.959999084472656;20.959999084472656 11.78499984741211;11.969999313354492;11.760000228881836;11.479999542236328;11.760000228881836;12.899999618530273;12.889999866485596;13.5600004196167;14.149999618530273;13.809999942779541;15.384999752044678;16.260000228881836;16.119999885559082;15.269999504089355;14.825000286102295;17.059999465942383;17.80500030517578;17.740001678466797;17.469999313354492;17.959999084472656;11.960000038146973;11.789999961853027;12.120000839233398;12.630000114440918;13.110000610351562;12.25;12.949999809265137;13.5600004196167;16.09500026702881;15.899999618530273;14.41499948501587;17.600000381469727;17.600000381469727;18.065000534057617 False 34.0 20.0 0.0 0.3472564220428467 2.426224708557129 1.55 0.19 0.17 2.33 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 0.83 4562.0 1.0124662015007422 19.323189591511262 16.740001678466797 1.549 1.549 1.62 8AWZ True 0.0199999999999999 False True 8AWZ_GSH_H 8awz 2022-08-30 dimeric X-RAY DIFFRACTION TRANSFERASE 1.549 8awz__1__1.A_1.B__1.E_1.F_1.G_1.H 8awz 1 ion 45 16 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.E;1.F;1.G;1.H A;A;A;A 4;5;5;6 8awz__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -0.9877;-13.301150000000002;28.131 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 24 13 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_17_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.G;1.F;1.E;1.P A;A;A;A 5;5;4;9 1.A_55_51;1.A_17_13;1.A_81_77;1.A_56_52;1.A_82_78;1.A_54_50;1.A_20_16;1.A_80_76;1.B_118_114 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_124_120;1.B_113_109;1.B_117_113;1.B_118_114 14.0 2.62 18.0 1.14 23.0 ['O12,C1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'O32,C3'] ['7199', '10000', '1901', '10000', '1637', '9831'] ['1.30', '1.23', '1.34', '1.23', '1.33', '1.30'] ['0.03', '0.02', '0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.01', '0.00', '0.00'] ['-2.47', '-5.01', '4.34', '-5.92', '4.69', '-2.67'] ['1.22', '1.13', '1.43', '1.11', '1.43', '1.21'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.00', '0.27'] ['-2.76', '2.17'] ['111.09', '120.28'] Some GSH -1836025 141 8AWZ__O__GSH 0.958 0.069 16.7 1.0 20.0 1.0 B 307.0 O 6.0 . True 0.088;0.1;0.106;0.098;0.092;0.09;0.053;0.084;0.071;0.054;0.071;0.082;0.056;0.064;0.086;0.075;0.059;0.078;0.06;0.073;0.132;0.062;0.071;0.072;0.074;0.083;0.085;0.069;0.068;0.059;0.089;0.086;0.082;0.111;0.095;0.068;0.102;0.1;0.101;0.079;0.07;0.071;0.166;0.031;0.103;0.192 0.102;0.434;0.515;-0.308;-0.008;0.289;-0.849;0.042;-0.327;-0.683;-0.336;0.043;-0.645;-0.495;-0.362;-0.33;-0.811;-0.342;-0.899;-0.479;0.434;-0.596;-0.327;-0.391;-0.449;-0.623;-0.59;-0.614;-0.402;-0.571;0.164;-0.494;-0.12;0.666;0.311;-0.467;-0.246;0.146;0.625;-0.073;-0.638;-0.45;1.641;nan;nan;nan 0.975;0.978;0.976;0.949;0.974;0.962;0.978;0.929;0.963;0.972;0.97;0.975;0.985;0.975;0.968;0.978;0.964;0.961;0.951;0.942;0.89;0.979;0.954;0.971;0.97;0.958;0.963;0.966;0.961;0.964;0.963;0.974;0.981;0.973;0.964;0.99;0.98;0.985;0.951;0.976;0.975;0.948;0.884;0.983;0.922;0.77 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;0.5;0.5 10.73;10.36;10.06;10.82;9.97;10.78;11.64;8.0;8.9;7.91;10.32;11.22;9.45;10.17;10.23;10.79;11.38;12.74;12.89;11.67;10.55;12.5;11.59;11.8;13.88;17.31;13.59;16.24;13.51;10.23;10.13;10.84;13.95;12.32;11.7;20.15;10.76;10.18;10.91;11.26;14.29;10.7;10.79;13.37;11.99;12.71;11.94;12.98;13.19;12.11;11.59;13.51;12.17;11.47;10.56;11.3;12.28;14.43;12.5;14.1;14.63;12.67;12.95;16.16;14.81;14.47;15.49;17.51;16.14;16.66;16.43;18.65;20.56;20.48;24.44;27.25;20.52;14.1;16.72;15.44;13.52;14.61;14.9;12.41;10.51;10.64;10.0;9.81;13.9;14.24;10.88;11.13;9.73;10.61;9.98;10.1;11.1;13.03;11.7;14.38;13.61;16.68;10.0;11.14;11.03;11.07;12.83;10.95;10.05;9.2;10.65;10.14;9.62;11.76;11.11;10.92;10.85;8.85;9.64;8.66;9.87;9.71;9.09;9.89;9.63;8.78;9.95;10.54;10.07;10.79;10.7;11.97;10.29;10.74;10.34;12.94;14.44;16.51;15.14;14.17;16.33;14.77;15.59;17.16;18.94;18.87;19.81;23.14;22.6;24.45;15.77;14.91;17.53;18.94;14.39;16.12;17.9;15.2;15.52;16.71;20.79;24.16;18.73;19.63;18.81;19.41;19.14;22.52;23.61;23.26;22.84;23.58;25.77;28.22;31.05;26.39;36.81;18.45;19.32;19.86;21.38;19.85;18.79;19.99;22.36;15.8;15.26;16.25;13.86;14.15;13.16;15.16;14.75;12.98;13.08;13.51;14.97;12.42;13.24;12.98;12.38;14.08;13.04;13.98;14.74;14.59;14.0;15.46;14.61;19.53;20.96;25.51;15.9;14.83;15.43;14.9;16.39;17.21;23.06;26.35;31.06;12.68;11.24;11.2;12.31;13.95;17.65;18.97;18.77;23.89;11.87;11.51;11.75;14.0;13.18;16.76;19.19;16.18;10.35;11.62;11.39;12.0;11.16;9.91;9.44;12.4;12.0;12.84;12.91;15.7;11.03;12.1;11.03;11.92;13.94;9.93;10.21;10.97;10.03;10.19;8.97;10.63;10.9;11.64;9.57;8.0;9.52;9.47;9.08;10.14;9.51;9.55;9.73;10.8;9.9;11.0;10.74;9.9;10.04;11.37;10.68;10.69;11.58;8.98;10.14;11.02;10.69;9.46;10.74;11.52;12.03;10.26;10.11;10.7;10.82;9.05;11.07;13.5;13.42;15.69;9.78;11.37;12.31;11.97;10.12;14.2;12.41;15.6;13.98;15.8;17.25;20.54;17.59;22.65;32.19;29.74;34.51;30.29;29.84;10.03;10.24;10.88;11.47;11.04;10.41;11.05;12.32;11.23;12.2;11.71;10.98;11.87;13.16;14.02;11.61;11.44;12.34;13.5;11.66;11.56;14.78;18.51;18.43;21.77;20.94;19.78;23.84;20.32;27.32;28.18;28.47;33.52;33.18;41.76;61.76;55.48;34.1;24.42;26.48;28.45;33.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;13;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;10;9;12;12;12;8;9;1;2;2 7;5;8;9;8;12;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;7;8;1;2;2 7;5;8;9;8;12;12;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;9;8;11;11;11;7;8;1;2;2 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AWZ_A:THR.110-.;8AWZ_A:ALA.113-.;8AWZ_A:LEU.114-.;8AWZ_A:GLU.116-.;8AWZ_A:ASN.117-.;8AWZ_A:TYR.118-.;8AWZ_B:TYR.10-.;8AWZ_B:ALA.12-.;8AWZ_B:PHE.14-.;8AWZ_B:SER.15-.;8AWZ_B:PRO.16-.;8AWZ_B:TYR.17-.;8AWZ_B:ALA.18-.;8AWZ_B:HIS.19-.;8AWZ_B:ARG.20-.;8AWZ_B:VAL.21-.;8AWZ_B:VAL.37-.;8AWZ_B:ASP.38-.;8AWZ_B:ILE.39-.;8AWZ_B:LEU.40-.;8AWZ_B:ARG.41-.;8AWZ_B:MET.43-.;8AWZ_B:PHE.47-.;8AWZ_B:ASN.51-.;8AWZ_B:LEU.53-.;8AWZ_B:LYS.54-.;8AWZ_B:LYS.55-.;8AWZ_B:ILE.56-.;8AWZ_B:PRO.57-.;8AWZ_B:ALA.58-.;8AWZ_B:ALA.79-.;8AWZ_B:GLU.80-.;8AWZ_B:SER.81-.;8AWZ_B:LEU.82-.;8AWZ_B:ALA.83-.;8AWZ_B:MET.84-.;8AWZ_B:GLU.116-.;8AWZ_B:ASN.120-.;8AWZ_B:PHE.128-.;8AWZ_B:PHE.168-.;8AWZ_B:ARG.171-.;8AWZ_B:VAL.233-.;8AWZ_B:MET.235-.;8AWZ_L:FE..-.;8AWZ_M:NO..-.;8AWZ_N:NO..-. 5.0 0.0 1.0 0.0 0.0 False False O . 6.0 34.0 20.0 0.0 False 11.17;10.48;11.55;10.73;10.84;10.83;11.35;13.66;15.86;14.58;15.77;18.44;16.93;15.28;24.18;18.3;16.71;29.73;31.13;26.57;13.4;13.4;12.57;13.0;13.0;13.62;13.62;17.5;18.92;18.34;18.34;21.96;20.05;20.05 11.170000076293945;10.479999542236328;11.550000190734863;10.729999542236328;10.84000015258789;10.829999923706055;11.350000381469727;13.660000801086426;15.860000610351562;14.579999923706055;15.769999504089355;18.440000534057617;16.93000030517578;15.279999732971191;24.18000030517578;18.299999237060547;16.71000099182129;29.73000144958496;31.130001068115234;26.56999969482422;13.399999618530273;13.399999618530273;12.569999694824219;13.0;13.0;13.620000839233398;13.620000839233398;17.5;18.920000076293945;18.34000015258789;18.34000015258789;21.959999084472656;20.049999237060547;20.049999237060547 11.640000343322754;11.9399995803833;11.520000457763672;11.550000190734863;11.170000076293945;12.979999542236328;13.28000020980835;13.989999771118164;14.579999923706055;14.390000343322754;15.480000019073486;15.860000610351562;15.490000247955322;15.769999504089355;14.8100004196167;16.735000610351562;17.530000686645508;17.070000648498535;18.09999942779541;16.93000030517578;11.699999809265137;11.640000343322754;12.065000057220459;13.384999752044678;12.639999866485596;12.695000171661377;13.1850004196167;14.170000076293945;16.40000057220459;16.18000030517578;14.90999984741211;17.899999618530273;18.31999969482422;16.93000030517578 False 34.0 20.0 0.0 0.3485138416290283 2.426224708557129 1.55 0.19 0.17 2.33 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.27 0.83 4562.0 1.0124662015007422 19.323189591511262 16.740001678466797 1.549 1.549 1.62 8AWZ True 0.0199999999999999 False True 8AWZ_GSH_O 8awz 2022-08-30 dimeric X-RAY DIFFRACTION TRANSFERASE 1.549 8awz__1__1.B__1.L_1.M_1.N_1.O 8awz 1 ion 45 16 1.B B 1 246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.L;1.M;1.N;1.O B;B;B;B 4;5;5;6 8awz__1__1.O 1 O GSH SMALLMOLECULE cofactor 11 -11.53245;1.35535;11.6957 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 25 13 1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.B B 1 246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145;Pfam__PF13410,Pfam__PF13409,UniProt__A0A384E145 1.L;1.M;1.N;1.Q B;B;B;B 4;5;5;9 1.B_20_16;1.B_81_77;1.B_56_52;1.B_82_78;1.B_17_13;1.B_116_112;1.B_55_51;1.B_80_76 1.A_113_109;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_84_80;1.B_116_112;1.B_120_116;1.B_235_231 14.0 1.56 18.0 1.31 23.0 ['O12,C1,CA1,N1'] ['677'] ['120.28'] ['50.16'] ['0.56'] ['4.87'] ['-23.51'] ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.78', '-2.97', '-4.13', '-2.14'] ['1.21', '1.17', '1.15', '1.23'] ['CB1,CA1,C1', 'CA2,CB2,SG2', 'O31,C3,CA3', 'O32,C3,CA3'] ['93', '34', '303', '303'] ['110.30', '114.19', '122.68', '112.74'] ['2.38', '1.12', '4.04', '3.47'] ['0.26', '0.42', '0.21', '0.03'] ['2.46', '2.59', '-2.11', '2.54'] ['116.16', '117.10', '114.14', '121.56'] Some GSH -1836210 47 3BHM__F__AHE 0.903 0.143 24.26 0.8 22.0 1.0 A 304.0 F 3.0 . True 0.071;0.069;0.072;0.09;0.193;0.195;0.127;0.092;0.091;0.072;0.074;0.083;0.081;0.081;0.093;0.085;0.06;0.103;0.095;0.094;0.094;0.092;0.094;0.082;0.065;0.075;0.091;0.076;0.099;0.074;0.091;0.059;0.116;0.097;0.07 -0.936;-0.672;-0.768;-0.817;1.884;1.894;0.129;-0.264;-0.327;-0.877;-0.57;-0.44;-0.558;-0.504;-0.434;-0.469;-1.046;-0.043;-0.253;-0.271;-0.163;-0.25;-0.145;-0.582;-0.793;-1.035;-0.218;-0.577;-0.317;-0.687;-0.224;-0.77;0.2;nan;nan 0.977;0.979;0.954;0.897;0.776;0.698;0.831;0.944;0.967;0.971;0.984;0.986;0.967;0.959;0.951;0.965;0.979;0.974;0.953;0.969;0.987;0.982;0.962;0.984;0.985;0.98;0.926;0.951;0.944;0.981;0.944;0.967;0.935;0.921;0.978 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.57;10.99;11.49;10.53;10.82;10.4;12.23;10.06;11.75;13.43;14.43;14.42;14.18;15.51;17.46;19.82;19.59;16.75;16.76;14.26;15.67;14.03;17.39;16.24;22.91;26.24;28.2;28.91;26.34;27.21;30.38;32.0;32.97;33.63;32.29;33.8;34.82;35.32;35.96;34.76;34.03;33.08;33.55;33.95;34.48;34.76;34.09;26.91;24.39;22.72;22.36;24.58;23.96;23.76;18.44;17.94;17.11;16.88;17.76;18.82;17.62;18.63;18.56;19.16;17.1;14.15;14.1;13.49;12.67;14.37;16.27;20.49;19.4;21.9;12.21;12.76;11.99;11.41;12.78;9.65;10.01;10.48;10.53;10.19;11.43;10.27;9.19;9.26;9.25;10.33;8.77;9.93;10.62;10.39;12.23;12.31;13.21;13.33;11.93;13.84;14.03;14.91;15.16;14.66;15.75;18.12;16.25;19.93;15.0;15.07;15.05;15.52;15.82;17.31;21.42;20.3;11.97;11.72;12.41;12.22;11.14;10.83;11.69;11.7;9.64;13.1;11.37;16.82;17.53;17.47;17.66;18.3;17.58;16.95;17.45;17.25;17.21;17.68;18.49;16.29;16.51;15.82;14.53;13.77;16.35;17.79;13.83;13.02;12.66;12.35;14.19;11.81;12.05;11.11;10.72;11.81;12.04;12.27;12.62;12.76;13.87;12.74;12.87;11.19;11.09;11.38;11.05;10.48;10.49;10.62;10.62;10.67;10.55;11.89;10.01;10.31;10.18;9.64;9.71;10.27;10.83;9.54;9.82;10.34;11.12;9.67;11.06;11.82;10.54;9.61;18.44;18.45;17.69;17.12;18.77;19.68;19.94;21.25;20.12;20.65;22.01;21.42;20.51;20.59;16.17;16.55;16.76;16.89;16.05;16.42;15.01;17.0;17.5;17.7;18.43;18.21;20.02;21.14;20.12;16.93;16.75;17.76;18.64;16.59;15.91;15.06;14.16;18.17;19.39;20.27;20.39;19.08;21.69;22.65;23.78;23.73;24.69;25.17;25.43;26.33;25.5;25.51;24.75;24.08;23.6;25.23;24.67;23.98;22.56;23.53;23.2;22.24;23.45;22.07;22.16;22.17;21.05;22.22;20.4;20.64;20.29;18.01;21.23;20.04;14.55;15.38;14.8;14.18;12.79;13.49;13.27;13.57;14.85;13.05;12.82;12.49;11.07;11.47;12.93;11.37;13.86;12.62;11.86;12.5;14.39;13.84;14.29;14.58;15.91;14.46;14.94;13.14;12.4;12.38;13.36;13.98;12.45;12.19;13.11;13.24;13.61;14.6;14.65;17.81;13.25;15.67;15.76;14.45;14.06;13.51;14.55;14.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;10;8;6;9;8;12;10;6;8;9;7;9;9;12;8;7;7;6;13;5;8;8;10;15;8;9;9;6;5;8;21;48 8;5;11;6;5;4;8;7;11;9;5;7;8;6;8;8;11;7;6;6;5;12;4;7;7;9;14;7;8;8;5;4;7;21;48 8;5;11;6;5;4;8;7;11;9;5;7;8;6;8;8;11;7;6;6;5;12;4;7;7;9;14;7;8;8;5;4;7;21;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3BHM_A:ILE.92-.;3BHM_A:ALA.93-.;3BHM_A:PHE.94-.;3BHM_A:LYS.95-.;3BHM_A:VAL.96-.;3BHM_A:ALA.97-.;3BHM_A:ASP.98-.;3BHM_A:THR.100-.;3BHM_A:PHE.102-.;3BHM_A:GLN.105-.;3BHM_A:ALA.106-.;3BHM_A:THR.109-.;3BHM_A:ASN.113-.;3BHM_A:SER.139-.;3BHM_A:ILE.140-.;3BHM_A:MET.141-.;3BHM_A:PHE.174-.;3BHM_A:PRO.189-.;3BHM_A:SER.190-.;3BHM_A:SER.191-.;3BHM_A:ALA.192-.;3BHM_A:TYR.193-.;3BHM_A:GLY.194-.;3BHM_A:VAL.195-.;3BHM_A:THR.196-.;3BHM_A:LYS.197-.;3BHM_A:TRP.229-.;3BHM_A:THR.232-.;3BHM_A:ASP.233-.;3BHM_A:MET.234-.;3BHM_A:ALA.235-.;3BHM_A:GLY.236-.;3BHM_A:PRO.237-.;3BHM_G:AB3..-.;3BHM_I:NAP..-. 1.0 0.0 0.0 0.0 0.0 False False F . 3.0 22.0 22.0 22.0 False 22.08;19.07;20.88;22.27;25.62;27.31;25.15;24.29;24.12;24.76;23.46;24.19;24.33;23.07;26.01;29.32;31.77;34.11;31.91;18.66;16.16;15.1 22.079999923706055;19.06999969482422;20.8799991607666;22.270000457763672;25.6200008392334;27.309999465942383;25.149999618530273;24.290000915527344;24.1200008392334;24.760000228881836;23.459999084472656;24.190000534057617;24.329999923706055;23.06999969482422;26.010000228881836;29.31999969482422;31.770000457763672;34.1099967956543;31.90999984741211;18.65999984741211;16.15999984741211;15.100000381469727 18.489999771118164;17.790000915527344;18.864999771118164;17.56999969482422;19.81999969482422;20.299999237060547;20.040000915527344;20.520000457763672;19.704999923706055;17.630000114440918;17.90999984741211;20.290000915527344;20.964999198913574;20.64000129699707;22.414999961853027;22.77999973297119;23.93000030517578;24.510000228881836;24.545000076293945;16.75;16.75;14.479999542236328 True 22.0 22.0 0.0 0.1862423419952392 1.1967661380767822 1.8 0.2060 0.171 2.37 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.07 0.36 2367.0 1.017552829099179 18.17820663549421 16.349998474121094 1.8 1.66 ? 3BHM True 0.0349999999999999 False False 3BHM_AHE_F 3bhm 2007-11-28 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 1.8 3bhm__1__1.A__1.F_1.G_1.I 3bhm 1 holo 74 49 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152-2,UniProt__P16152-1,UniProt__P16152 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152-2,UniProt__P16152-1,UniProt__P16152 1.F;1.G;1.I A;A;A 3;4;5 3bhm__1__1.F 1 F AHE SMALLMOLECULE cofactor 13 32.709863636363636;19.046181818181818;6.939181818181819 OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])SC([H])([H])O[H] 337.0943709480005 -2.452899999999998 6.0 9.0 0.0 22.0 False False False False 8 19 8 1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_105_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_97_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_235_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152-2,UniProt__P16152-1,UniProt__P16152 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152-2,UniProt__P16152-1,UniProt__P16152 1.G;1.J A;A 4;6 1.A_97_94;1.A_105_102;1.A_192_189;1.A_193_190;1.A_94_91;1.A_235_232;1.A_109_106;1.A_96_93 1.A_93_90;1.A_94_91;1.A_95_92;1.A_96_93;1.A_97_94;1.A_98_95;1.A_102_99;1.A_105_102;1.A_109_106;1.A_139_136;1.A_141_138;1.A_190_187;1.A_191_188;1.A_192_189;1.A_193_190;1.A_194_191;1.A_234_231;1.A_235_232;1.A_236_233 17.0 0.85 18.0 1.21 24.0 ['N2,CA2,CB2,SG2'] ['93'] ['46.05'] ['43.36'] ['0.35'] ['2.15'] ['-37.27'] ['CB2,CA2,C2', 'CB2,SG2,CD2'] ['76', '22'] ['109.73', '102.06'] ['2.17', '1.66'] ['0.08', '1.92'] ['-2.28', '-2.51'] ['104.79', '97.90'] ['CD1', 'SG2'] ['3.07', '3.07'] ['0.42', '0.42'] ['8', '8'] Some AHE -1838729 161 6N4E__B__GSH 0.906 0.127 17.82 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.092;0.107;0.134;0.099;0.131;0.127;0.142;0.15;0.141;0.126;0.129;0.12;0.105;0.095;0.085;0.165;0.1;0.108;0.164;0.097;0.141;0.118;0.145;0.133;0.137;0.117;0.079;0.102;0.127;0.105;0.133 0.089;0.468;0.818;-0.28;0.811;0.186;1.185;1.412;1.171;1.195;0.722;-0.16;0.202;0.132;-0.088;0.545;0.075;0.295;1.786;0.019;0.457;0.419;1.249;0.982;1.064;0.193;-0.331;0.476;0.847;0.442;nan 0.974;0.925;0.921;0.966;0.967;0.916;0.983;0.957;0.982;0.877;0.938;0.915;0.858;0.932;0.951;0.894;0.966;0.966;0.931;0.954;0.947;0.982;0.959;0.982;0.961;0.953;0.945;0.894;0.893;0.97;0.869 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.21;9.87;10.5;10.78;9.27;8.84;8.62;8.77;8.51;8.61;8.55;8.59;10.85;11.64;11.94;11.5;11.78;12.14;12.81;12.04;13.12;12.36;12.86;13.21;13.35;11.58;10.88;15.3;16.81;20.07;20.25;10.42;9.46;8.72;8.35;9.41;9.65;9.63;9.76;10.12;10.45;10.14;8.45;8.08;7.63;7.45;7.48;7.31;6.98;7.09;7.61;8.09;8.63;9.22;9.6;9.51;10.28;6.77;6.56;6.26;6.3;6.86;5.35;5.27;5.56;5.82;4.93;4.96;4.84;5.03;5.69;6.06;6.49;6.88;6.0;5.81;6.34;5.79;30.43;28.94;29.74;29.05;27.11;25.46;25.24;24.0;24.49;23.76;23.17;22.9;22.58;22.31;31.45;31.99;32.08;32.23;33.25;33.31;32.33;23.65;23.47;23.73;22.49;23.6;23.74;24.49;24.77;24.62;22.7;21.74;21.08;20.66;21.22;21.34;20.76;21.17;17.48;16.6;16.12;15.67;16.2;16.11;16.16;16.06;16.28;16.36;16.23;15.99;15.97;15.54;15.71;14.8;14.35;13.13;12.61;14.97;16.37;17.7;18.79;19.54;12.17;11.46;10.64;10.37;11.71;11.87;12.05;12.25;10.07;10.16;10.11;9.81;9.9;9.78;9.79;10.46;10.94;11.27;11.04;11.28;11.64;11.19;12.17;10.53;9.86;9.04;8.88;10.06;10.31;10.3;10.7;10.62;10.78;8.38;7.96;7.63;7.61;8.05;8.23;8.25;8.23;8.53;7.33;7.18;7.04;7.16;7.08;7.29;6.88;6.98;7.16;7.56;6.97;6.9;7.07;6.93;7.15;7.47;7.75;8.17;7.5;7.76;8.05;8.34;8.75;7.92;7.98;8.18;7.94;8.05;8.43;8.86;8.97;8.57;8.8;9.41;9.2;12.13;13.04;14.58;14.85;12.73;12.31;21.31;21.7;23.62;24.2;20.27;19.19;18.52;18.84;18.09;18.21;18.82;18.16;18.88;18.37;25.89;28.5;31.79;32.32;28.24;6.53;6.32;6.42;6.27;6.2;6.03;6.03;6.08;6.05;6.05;6.02;6.34;19.23;19.75;18.26;17.24;17.25;17.87;14.35;13.33;13.08;12.85;12.81;13.15;15.77;12.81;12.8;12.72;12.97;19.25;20.86;17.69;16.56;15.63;14.44;12.66;13.86;16.65;17.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;27 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;27 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6N4E_A:TYR.9-.;6N4E_A:PHE.10-.;6N4E_A:MET.12-.;6N4E_A:ARG.13-.;6N4E_A:GLY.14-.;6N4E_A:ARG.15-.;6N4E_A:ALA.16-.;6N4E_A:ILE.18-.;6N4E_A:ILE.19-.;6N4E_A:TRP.40-.;6N4E_A:PRO.41-.;6N4E_A:LYS.44-.;6N4E_A:LEU.47-.;6N4E_A:PHE.49-.;6N4E_A:GLY.50-.;6N4E_A:LYS.51-.;6N4E_A:ILE.52-.;6N4E_A:PRO.53-.;6N4E_A:ILE.54-.;6N4E_A:HIS.63-.;6N4E_A:GLN.64-.;6N4E_A:SER.65-.;6N4E_A:LEU.66-.;6N4E_A:ALA.67-.;6N4E_A:ILE.68-.;6N4E_A:ASP.97-.;6N4E_A:SER.101-.;6N4E_A:TRP.105-.;6N4E_A:ALA.106-.;6N4E_A:TYR.153-.;6N4E_C:KCD..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.77;14.5;14.04;13.43;13.89;15.14;15.67;16.51;16.93;16.94;17.93;18.97;18.26;17.99;18.08;20.68;21.97;22.97;23.56;24.19 14.769999504089355;14.5;14.039999961853027;13.429999351501465;13.890000343322754;15.140000343322754;15.670000076293945;16.510000228881836;16.93000030517578;16.940000534057617;17.93000030517578;18.969999313354492;18.260000228881836;17.989999771118164;18.079999923706055;20.68000030517578;21.969999313354492;22.969999313354492;23.559999465942383;24.190000534057617 9.315000057220459;9.8100004196167;9.5;9.454999923706055;8.800000190734863;9.984999656677246;10.369999885559082;12.305000305175781;13.96500015258789;12.800000190734863;14.425000190734863;15.690000057220459;15.670000076293945;13.37999963760376;13.120000839233398;17.240001678466797;17.960000038146973;17.960000038146973;17.989999771118164;19.395000457763672 False 20.0 20.0 0.0 0.1596829891204834 0.4024465084075928 1.65 0.21 0.19 0.3 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 79.24 7.54 1829.0 0.6607457783521813 19.0114733817618 16.720001220703125 1.65 1.65 ? 6N4E True 0.0199999999999999 False True 6N4E_GSH_B 6n4e 2018-11-19 dimeric X-RAY DIFFRACTION HYDROLASE 8.5 1.65 6n4e__1__1.A_2.A__1.B 6n4e 1 artifact 17 14 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B A 2 6n4e__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 10.5955;24.28735;-20.826600000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 17 14 1.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_94_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.D A 4 1.A_52_50;1.A_64_62;1.A_66_64;1.A_40_38;1.A_51_49;1.A_15_13;1.A_97_95;1.A_65_63;1.A_44_42;2.A_94_92;2.A_98_96 1.A_9_7;1.A_10_8;1.A_15_13;1.A_40_38;1.A_44_42;1.A_50_48;1.A_51_49;1.A_52_50;1.A_53_51;1.A_63_61;1.A_64_62;1.A_65_63;1.A_66_64;1.A_97_95;1.A_101_99;2.A_94_92;2.A_98_96 15.0 0.41 12.0 1.0 15.0 ['CB2,CA2,C2', 'C3,CA3,N3'] ['85', '54'] ['109.76', '110.43'] ['2.06', '1.93'] ['0.73', '0.05'] ['-2.02', '2.44'] ['105.59', '115.13'] Pass GSH -1838731 163 6N4E__B__GSH 0.906 0.127 17.82 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.092;0.107;0.134;0.099;0.131;0.127;0.142;0.15;0.141;0.126;0.129;0.12;0.105;0.095;0.085;0.165;0.1;0.108;0.164;0.097;0.141;0.118;0.145;0.133;0.137;0.117;0.079;0.102;0.127;0.105;0.133 0.089;0.468;0.818;-0.28;0.811;0.186;1.185;1.412;1.171;1.195;0.722;-0.16;0.202;0.132;-0.088;0.545;0.075;0.295;1.786;0.019;0.457;0.419;1.249;0.982;1.064;0.193;-0.331;0.476;0.847;0.442;nan 0.974;0.925;0.921;0.966;0.967;0.916;0.983;0.957;0.982;0.877;0.938;0.915;0.858;0.932;0.951;0.894;0.966;0.966;0.931;0.954;0.947;0.982;0.959;0.982;0.961;0.953;0.945;0.894;0.893;0.97;0.869 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.21;9.87;10.5;10.78;9.27;8.84;8.62;8.77;8.51;8.61;8.55;8.59;10.85;11.64;11.94;11.5;11.78;12.14;12.81;12.04;13.12;12.36;12.86;13.21;13.35;11.58;10.88;15.3;16.81;20.07;20.25;10.42;9.46;8.72;8.35;9.41;9.65;9.63;9.76;10.12;10.45;10.14;8.45;8.08;7.63;7.45;7.48;7.31;6.98;7.09;7.61;8.09;8.63;9.22;9.6;9.51;10.28;6.77;6.56;6.26;6.3;6.86;5.35;5.27;5.56;5.82;4.93;4.96;4.84;5.03;5.69;6.06;6.49;6.88;6.0;5.81;6.34;5.79;30.43;28.94;29.74;29.05;27.11;25.46;25.24;24.0;24.49;23.76;23.17;22.9;22.58;22.31;31.45;31.99;32.08;32.23;33.25;33.31;32.33;23.65;23.47;23.73;22.49;23.6;23.74;24.49;24.77;24.62;22.7;21.74;21.08;20.66;21.22;21.34;20.76;21.17;17.48;16.6;16.12;15.67;16.2;16.11;16.16;16.06;16.28;16.36;16.23;15.99;15.97;15.54;15.71;14.8;14.35;13.13;12.61;14.97;16.37;17.7;18.79;19.54;12.17;11.46;10.64;10.37;11.71;11.87;12.05;12.25;10.07;10.16;10.11;9.81;9.9;9.78;9.79;10.46;10.94;11.27;11.04;11.28;11.64;11.19;12.17;10.53;9.86;9.04;8.88;10.06;10.31;10.3;10.7;10.62;10.78;8.38;7.96;7.63;7.61;8.05;8.23;8.25;8.23;8.53;7.33;7.18;7.04;7.16;7.08;7.29;6.88;6.98;7.16;7.56;6.97;6.9;7.07;6.93;7.15;7.47;7.75;8.17;7.5;7.76;8.05;8.34;8.75;7.92;7.98;8.18;7.94;8.05;8.43;8.86;8.97;8.57;8.8;9.41;9.2;12.13;13.04;14.58;14.85;12.73;12.31;21.31;21.7;23.62;24.2;20.27;19.19;18.52;18.84;18.09;18.21;18.82;18.16;18.88;18.37;25.89;28.5;31.79;32.32;28.24;6.53;6.32;6.42;6.27;6.2;6.03;6.03;6.08;6.05;6.05;6.02;6.34;19.23;19.75;18.26;17.24;17.25;17.87;14.35;13.33;13.08;12.85;12.81;13.15;15.77;12.81;12.8;12.72;12.97;19.25;20.86;17.69;16.56;15.63;14.44;12.66;13.86;16.65;17.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;27 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;27 12;11;8;11;4;11;5;8;8;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6N4E_A:TYR.9-.;6N4E_A:PHE.10-.;6N4E_A:MET.12-.;6N4E_A:ARG.13-.;6N4E_A:GLY.14-.;6N4E_A:ARG.15-.;6N4E_A:ALA.16-.;6N4E_A:ILE.18-.;6N4E_A:ILE.19-.;6N4E_A:TRP.40-.;6N4E_A:PRO.41-.;6N4E_A:LYS.44-.;6N4E_A:LEU.47-.;6N4E_A:PHE.49-.;6N4E_A:GLY.50-.;6N4E_A:LYS.51-.;6N4E_A:ILE.52-.;6N4E_A:PRO.53-.;6N4E_A:ILE.54-.;6N4E_A:HIS.63-.;6N4E_A:GLN.64-.;6N4E_A:SER.65-.;6N4E_A:LEU.66-.;6N4E_A:ALA.67-.;6N4E_A:ILE.68-.;6N4E_A:ASP.97-.;6N4E_A:SER.101-.;6N4E_A:TRP.105-.;6N4E_A:ALA.106-.;6N4E_A:TYR.153-.;6N4E_C:KCD..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 14.77;14.5;14.04;13.43;13.89;15.14;15.67;16.51;16.93;16.94;17.93;18.97;18.26;17.99;18.08;20.68;21.97;22.97;23.56;24.19 14.769999504089355;14.5;14.039999961853027;13.429999351501465;13.890000343322754;15.140000343322754;15.670000076293945;16.510000228881836;16.93000030517578;16.940000534057617;17.93000030517578;18.969999313354492;18.260000228881836;17.989999771118164;18.079999923706055;20.68000030517578;21.969999313354492;22.969999313354492;23.559999465942383;24.190000534057617 9.315000057220459;9.8100004196167;9.5;9.454999923706055;8.800000190734863;9.984999656677246;10.369999885559082;12.305000305175781;13.96500015258789;12.800000190734863;14.425000190734863;15.690000057220459;15.670000076293945;13.37999963760376;13.120000839233398;17.240001678466797;17.960000038146973;17.960000038146973;17.989999771118164;19.395000457763672 False 20.0 20.0 0.0 0.1596829891204834 0.4024465084075928 1.65 0.21 0.19 0.3 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 79.24 7.54 1829.0 0.6607457783521813 19.0114733817618 16.720001220703125 1.65 1.65 ? 6N4E True 0.0199999999999999 False True 6N4E_GSH_B 6n4e 2018-11-19 dimeric X-RAY DIFFRACTION HYDROLASE 8.5 1.65 6n4e__1__1.A_2.A__2.B 6n4e 1 artifact 17 14 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 2.B A 2 6n4e__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -10.5955;24.28735;-26.165749999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 17 14 1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_40_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_51_type:hydrophobic_contacts;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_15_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_97_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;2.A A;A 1;1 200;200 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 2.D A 4 2.A_66_64;2.A_65_63;2.A_51_49;2.A_52_50;2.A_40_38;2.A_97_95;2.A_64_62;2.A_15_13;2.A_44_42;1.A_98_96 1.A_94_92;1.A_98_96;2.A_9_7;2.A_10_8;2.A_15_13;2.A_40_38;2.A_44_42;2.A_50_48;2.A_51_49;2.A_52_50;2.A_53_51;2.A_63_61;2.A_64_62;2.A_65_63;2.A_66_64;2.A_97_95;2.A_101_99 15.0 0.41 12.0 1.0 15.0 ['CB2,CA2,C2', 'C3,CA3,N3'] ['85', '54'] ['109.76', '110.43'] ['2.06', '1.93'] ['0.73', '0.05'] ['-2.02', '2.44'] ['105.59', '115.13'] Pass GSH -1839669 116 3BHJ__K__GSH 0.955 0.086 18.34 1.0 20.0 1.0 A 315.0 K 5.0 . True 0.062;0.056;0.068;0.138;0.137;0.248;0.154;0.109;0.074;0.075;0.06;0.079;0.07;0.057;0.079;0.077;0.066;0.074;0.076;0.088;0.067;0.059;0.079;0.087;0.082;0.079;0.11;0.082;0.088;0.151;0.079;0.09;0.094;0.121;0.153;0.104;0.054 -0.941;-0.752;-0.625;0.122;1.123;3.572;0.814;0.315;-0.387;-0.376;-0.849;-0.581;-0.437;-0.757;-0.391;-0.369;-0.642;-0.457;-0.356;-0.158;-0.562;-0.685;-0.263;-0.049;-0.313;-0.278;-0.316;-0.123;-0.083;0.763;-0.363;0.014;0.088;0.559;0.357;nan;nan 0.981;0.976;0.958;0.952;0.935;0.89;0.847;0.944;0.957;0.958;0.972;0.956;0.97;0.99;0.984;0.982;0.979;0.971;0.957;0.96;0.973;0.977;0.972;0.989;0.978;0.987;0.982;0.956;0.965;0.986;0.979;0.943;0.973;0.961;0.925;0.917;0.987 1.0;1.0;1.0;1.0;1.0;0.76;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9166666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.76;9.59;9.28;8.06;9.6;9.66;10.46;9.71;9.59;10.74;11.61;12.26;10.64;11.88;13.69;14.76;14.61;12.98;14.34;13.3;15.36;12.07;13.71;13.59;17.22;19.32;20.76;21.5;19.12;20.05;21.38;22.55;23.91;24.54;25.36;23.94;24.7;23.54;25.1;25.82;26.24;26.27;25.99;26.5;26.36;25.41;25.15;26.82;27.89;30.58;29.0;24.52;23.53;22.35;22.16;23.77;24.33;24.49;20.88;19.85;18.7;17.96;20.03;21.54;19.77;18.01;16.91;16.13;15.6;17.4;17.69;18.52;15.16;14.35;13.71;12.92;14.17;14.03;14.28;14.84;14.66;13.66;12.83;12.28;11.8;11.79;11.56;12.58;13.56;18.38;18.25;20.71;11.05;10.77;11.0;9.82;11.13;9.5;9.45;9.17;8.93;9.49;10.51;9.52;8.27;8.53;8.56;8.92;8.05;10.28;9.46;9.07;10.15;9.91;10.28;10.66;10.27;10.67;11.18;11.5;11.06;11.42;11.49;12.96;15.65;14.86;9.74;9.6;9.76;9.92;9.09;8.33;8.53;9.72;9.26;9.67;11.19;13.76;14.5;14.73;14.5;15.09;14.23;13.77;14.96;15.3;14.95;15.67;15.84;15.88;14.08;13.24;12.51;11.91;13.82;14.02;11.81;11.1;10.6;9.69;11.58;9.79;10.01;9.53;9.53;9.21;9.78;9.5;10.54;9.41;10.88;9.76;9.08;9.54;9.8;9.53;9.56;9.79;9.77;8.97;9.48;10.04;10.14;10.25;9.29;8.47;9.24;8.19;9.03;8.2;8.17;8.42;8.35;8.49;8.75;7.91;7.57;8.21;8.61;9.7;13.51;13.12;12.79;12.65;13.42;13.61;12.88;13.73;13.4;14.11;13.71;13.92;13.79;13.78;12.45;12.47;12.97;13.12;12.54;11.16;11.87;13.17;13.87;13.99;14.5;13.83;15.47;15.76;13.56;13.0;13.15;13.24;13.52;12.97;13.28;12.57;13.8;13.35;13.99;14.22;14.45;13.8;14.78;14.93;15.36;15.24;15.94;16.79;16.99;17.65;16.95;16.53;15.97;16.73;17.02;16.08;15.94;17.56;20.91;24.97;26.79;28.51;15.75;15.6;16.5;14.37;15.93;16.4;16.38;16.44;15.89;15.35;14.9;15.09;14.84;14.52;15.4;13.78;13.87;13.37;12.22;13.32;11.84;11.37;11.64;10.41;10.13;10.85;9.8;11.03;8.79;9.31;8.73;10.91;9.4;9.37;8.89;9.2;9.68;8.69;9.66;8.81;9.11;9.95;9.92;11.72;10.37;11.14;9.84;9.74;10.03;8.77;9.9;9.72;9.04;8.69;11.15;9.34;10.21;10.87;10.45;10.61;13.31;7.43;11.03;11.43;10.71;11.35;9.99;11.05;11.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;12;10;8;6;9;8;8;8;12;10;6;8;9;7;9;12;8;7;7;6;13;5;8;8;10;15;8;9;9;6;5;8;10;21;48 8;5;11;7;7;5;8;7;7;7;11;9;5;7;8;6;8;11;7;6;6;5;12;4;7;7;9;14;7;8;8;5;4;7;9;21;48 8;5;11;7;7;5;8;7;7;7;11;9;5;7;8;6;8;11;7;6;6;5;12;4;7;7;9;14;7;8;8;5;4;7;9;21;48 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3BHJ_A:ILE.92-.;3BHJ_A:ALA.93-.;3BHJ_A:PHE.94-.;3BHJ_A:LYS.95-.;3BHJ_A:VAL.96-.;3BHJ_A:ALA.97-.;3BHJ_A:ASP.98-.;3BHJ_A:PRO.99-.;3BHJ_A:THR.100-.;3BHJ_A:PRO.101-.;3BHJ_A:PHE.102-.;3BHJ_A:GLN.105-.;3BHJ_A:ALA.106-.;3BHJ_A:THR.109-.;3BHJ_A:ASN.113-.;3BHJ_A:SER.139-.;3BHJ_A:MET.141-.;3BHJ_A:PHE.174-.;3BHJ_A:PRO.189-.;3BHJ_A:SER.190-.;3BHJ_A:SER.191-.;3BHJ_A:ALA.192-.;3BHJ_A:TYR.193-.;3BHJ_A:GLY.194-.;3BHJ_A:VAL.195-.;3BHJ_A:THR.196-.;3BHJ_A:LYS.197-.;3BHJ_A:TRP.229-.;3BHJ_A:THR.232-.;3BHJ_A:ASP.233-.;3BHJ_A:MET.234-.;3BHJ_A:ALA.235-.;3BHJ_A:GLY.236-.;3BHJ_A:PRO.237-.;3BHJ_A:LYS.238-.;3BHJ_H:AB3..-.;3BHJ_J:NAP..-. 5.0 0.0 0.0 0.0 0.0 False False K . 5.0 20.0 20.0 0.0 False 20.09;16.01;14.73;12.02;13.7;16.5;17.02;18.65;18.81;18.85;18.66;18.19;17.71;19.71;21.95;18.96;19.24;21.42;21.25;23.35 20.09000015258789;16.010000228881836;14.729999542236328;12.020000457763672;13.699999809265137;16.5;17.020000457763672;18.649999618530273;18.809999465942383;18.849998474121094;18.65999984741211;18.190000534057617;17.71000099182129;19.71000099182129;21.94999885559082;18.959999084472656;19.240001678466797;21.420000076293945;21.25;23.349998474121094 15.330000400543213;14.695000171661377;14.025000095367432;12.704999923706055;13.920000553131104;16.010000228881836;14.695000171661377;14.744999885559082;14.860000610351562;14.744999885559082;14.820000171661377;14.929999351501465;14.929999351501465;13.929999828338623;13.399999618530273;15.96999979019165;15.969999313354492;18.299999237060547;18.849998474121094;18.734999656677246 False 20.0 20.0 0.0 0.153637409210205 1.3488051891326904 1.77 0.1960 0.159 2.02 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.38 1.09 2535.0 0.9708394101707676 15.677455119118898 13.220000267028809 1.77 1.77 ? 3BHJ True 0.037 False True 3BHJ_GSH_K 3bhj 2007-11-28 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 1.77 3bhj__1__1.A__1.H_1.J_1.K 3bhj 1 holo 74 51 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.H;1.J;1.K A;A;A 3;4;5 3bhj__1__1.K 1 K GSH SMALLMOLECULE cofactor 11 32.85080000000001;19.094;7.022949999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 11 1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_105_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_190_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_192_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_193_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_109_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_235_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.A A 1 276 CATH__3.40.50.720,SCOP2B__8057157,Pfam__PF00106,UniProt__P16152,UniProt__P16152-2,UniProt__P16152-1 1.O;1.H A;A 8;3 1.A_192_190;1.A_109_107;1.A_190_188;1.A_97_95;1.A_94_92;1.A_96_94;1.A_193_191;1.A_235_233;1.A_105_103 1.A_93_91;1.A_94_92;1.A_95_93;1.A_96_94;1.A_97_95;1.A_98_96;1.A_102_100;1.A_105_103;1.A_109_107;1.A_141_139;1.A_190_188;1.A_191_189;1.A_192_190;1.A_193_191;1.A_194_192;1.A_234_232;1.A_235_233;1.A_236_234 15.0 0.89 18.0 0.98 23.0 ['O12,C1,CA1,N1'] ['677'] ['120.16'] ['50.10'] ['0.42'] ['4.87'] ['-23.65'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['0.02'] ['-2.37'] ['104.88'] Pass GSH -1841118 10 1OE7__C__GSH 0.854 0.218 43.63 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.247;0.145;0.103;0.059;0.125;0.09;0.091;0.066;0.083;0.074;0.073;0.073;0.072;0.076;0.073;0.067;0.084;0.113;0.089;0.108;0.068;0.092;0.122;0.189;0.15;0.185;0.146;0.076;0.091;0.074;0.081;0.16;0.076;0.078;0.124;0.083;0.076;0.1 3.292;0.502;0.016;-0.876;0.285;-0.502;-0.218;-0.736;-0.918;-0.868;-0.52;-0.52;-0.923;-0.81;-0.605;-0.713;-0.538;-0.4;-0.36;-0.094;-0.692;-0.457;-0.273;1.391;1.08;1.629;0.739;-1.02;-0.479;-0.502;-0.738;0.264;-0.684;-0.765;-0.322;-0.56;-0.81;-0.274 0.806;0.85;0.872;0.969;0.911;0.979;0.937;0.934;0.977;0.965;0.959;0.974;0.965;0.968;0.955;0.982;0.942;0.904;0.956;0.964;0.974;0.985;0.888;0.833;0.883;0.904;0.734;0.967;0.957;0.982;0.968;0.855;0.955;0.973;0.942;0.978;0.978;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.53;37.34;40.07;39.31;44.7;49.79;53.46;52.2;55.06;54.86;56.59;37.97;44.51;47.01;49.34;44.94;49.53;52.37;50.98;45.99;36.66;37.6;32.65;26.1;29.38;27.98;29.18;32.75;32.35;32.08;30.94;32.82;36.33;41.42;28.79;28.07;29.22;29.01;29.38;25.23;27.62;27.93;35.77;36.0;35.81;36.97;31.69;33.66;33.56;32.34;33.25;34.12;32.93;32.87;28.78;30.8;37.82;38.37;37.57;37.64;37.93;38.8;37.47;26.38;28.24;29.19;27.97;30.21;29.04;30.22;35.95;39.25;31.99;29.72;31.17;34.21;27.5;28.64;29.47;32.39;30.29;33.29;30.57;31.78;30.04;28.38;28.44;27.89;23.81;28.81;27.91;28.78;28.0;31.27;33.47;36.0;36.02;29.76;39.74;25.73;25.38;27.86;28.6;25.78;29.35;29.4;28.08;26.23;25.19;26.51;25.29;24.78;30.28;28.88;27.33;27.28;30.54;30.7;29.57;29.18;25.42;29.02;28.38;25.2;27.56;28.31;26.46;26.55;27.17;25.14;27.1;33.81;36.04;37.38;34.6;25.43;24.41;25.31;23.55;28.25;31.35;22.38;24.51;26.36;26.64;26.62;32.02;33.56;36.87;23.96;21.71;23.91;27.05;24.86;22.6;23.77;23.8;24.91;23.69;24.08;27.19;22.88;24.59;26.09;26.24;28.07;31.15;35.84;41.73;44.07;44.19;29.75;33.01;32.66;35.15;38.97;46.76;49.25;48.94;50.69;54.46;32.26;36.83;38.63;37.74;38.59;40.54;44.51;41.55;47.49;46.7;48.54;51.2;43.7;45.49;47.76;46.57;48.88;51.02;50.38;51.62;50.45;54.41;56.07;58.45;57.28;59.24;65.9;63.44;23.15;24.28;24.87;23.13;28.73;30.82;35.62;37.46;42.62;24.1;23.24;24.7;25.64;24.08;24.69;24.14;25.61;22.26;22.55;27.73;24.3;24.78;23.48;24.74;25.01;24.23;24.6;30.01;30.61;27.06;24.01;25.01;26.12;28.98;30.82;36.9;43.77;46.08;45.61;27.16;27.92;29.02;29.1;30.33;34.32;38.57;33.2;25.12;25.96;27.49;25.87;24.18;23.68;29.52;26.63;33.93;36.59;33.66;34.34;37.05;43.47;47.01;50.08;52.15;29.75;32.01;26.94;27.12;32.52;35.07;34.97;28.49;26.29;25.92;26.51;29.3;29.84;28.42;32.67;25.85;25.69;27.26;26.36;28.38;28.26;30.36;30.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;9;5;6;7;9;15;8;10;9;5;5;12;9;8;6;8;10;7;9;6;9;10;11;13;9;9;10;9;5;10;10;9;9;10;8;9;9 11;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8;9;8;4;9;9;8;8;9;7;8;8 11;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8;9;8;4;9;9;8;8;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OE7_A:PHE.11-.;1OE7_A:ASN.12-.;1OE7_A:GLY.15-.;1OE7_A:ALA.17-.;1OE7_A:SER.19-.;1OE7_A:ILE.20-.;1OE7_A:TRP.41-.;1OE7_A:PRO.42-.;1OE7_A:LYS.45-.;1OE7_A:ILE.48-.;1OE7_A:GLY.50-.;1OE7_A:GLY.51-.;1OE7_A:ARG.52-.;1OE7_A:LEU.53-.;1OE7_A:PRO.54-.;1OE7_A:ALA.55-.;1OE7_A:VAL.69-.;1OE7_A:GLU.70-.;1OE7_A:SER.71-.;1OE7_A:LEU.72-.;1OE7_A:ALA.73-.;1OE7_A:ILE.74-.;1OE7_A:GLU.103-.;1OE7_A:HIS.107-.;1OE7_A:TYR.110-.;1OE7_A:LEU.113-.;1OE7_A:MET.114-.;1OE7_B:LYS.97-.;1OE7_B:ILE.99-.;1OE7_B:GLY.100-.;1OE7_B:GLN.101-.;1OE7_B:GLU.103-.;1OE7_B:ASP.104-.;1OE7_B:LEU.105-.;1OE7_B:LYS.131-.;1OE7_B:VAL.134-.;1OE7_B:LEU.135-.;1OE7_B:ILE.138-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 41.57;41.66;40.5;37.6;39.31;38.85;40.49;43.43;43.5;40.34;43.51;43.58;36.35;47.6;57.96;47.58;46.8;48.23;43.23;50.48 41.56999969482422;41.65999984741211;40.5;37.599998474121094;39.30999755859375;38.849998474121094;40.4900016784668;43.43000030517578;43.5;40.34000015258789;43.5099983215332;43.58000183105469;36.349998474121094;47.599998474121094;57.96000289916992;47.58000183105469;46.79999923706055;48.22999954223633;43.22999954223633;50.480003356933594 32.02000045776367;30.30500030517578;31.270000457763672;28.949999809265137;33.560001373291016;32.93499946594238;33.20000076293945;35.82999801635742;37.599998474121094;35.21499824523926;38.084999084472656;33.61000061035156;32.89999961853027;36.84499931335449;37.599998474121094;33.88999938964844;33.560001373291016;33.25;33.25;32.869998931884766 False 20.0 20.0 0.0 0.2009229660034179 0.4281115531921386 1.8 0.289 0.229 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.43 2.46 3564.0 39.95468037532927 37.92000198364258 1.8 1.81 3.400 1OE7 True 0.0599999999999999 False False 1OE7_GSH_C 1oe7 2003-03-19 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.8 1oe7__1__1.A__1.C 1oe7 1 artifact 15 10 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.C A 2 1oe7__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 15.881049999999998;0.6133500000000002;25.741400000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 15 10 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.E;1.F A;B 3;3 1.A_52_48;1.A_72_68;1.A_71_67;1.A_70_66;1.A_45_41;1.A_16_12;1.A_53_49 1.A_10_6;1.A_11_7;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.B_100_95;1.B_104_99 1.45 18.0 1.95 23.0 ['O12,C1,CA1,N1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['677', '117', '116', '285'] ['119.43', '54.30', '64.20', '117.08'] ['49.72', '18.57', '14.40', '50.36'] ['0.45', '33.41', '34.31', '0.11'] ['4.73', '0.00', '0.00', '4.56'] ['-24.57', '-13.09', '-130.91', '152.10'] ['CG1,CD1', 'OE1,CD1', 'C2,N3', 'O31,C3'] ['2693', '10000', '1637', '9832'] ['1.51', '1.23', '1.33', '1.22'] ['0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['2.26', '2.90', '2.05', '2.29'] ['1.55', '1.29', '1.38', '1.29'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '34', '1637', '34', '241'] ['113.04', '111.28', '122.99', '114.19', '113.06'] ['2.23', '1.43', '2.15', '1.12', '3.08'] ['1.51', '1.57', '0.02', '3.20', '0.53'] ['-4.49', '-2.78', '-2.60', '5.06', '3.26'] ['103.02', '107.32', '117.40', '119.89', '123.10'] Fail GSH -1841119 11 1OE7__D__GSH 0.874 0.217 44.58 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.08;0.096;0.081;0.087;0.081;0.122;0.078;0.076;0.112;0.079;0.087;0.076;0.246;0.138;0.119;0.064;0.166;0.091;0.086;0.085;0.1;0.063;0.065;0.055;0.066;0.088;0.073;0.078;0.076;0.11;0.076;0.11;0.059;0.081;0.16;0.179;0.124;0.206;0.116 -0.962;-0.365;-0.377;-0.644;-0.428;-0.273;-0.652;-0.81;-0.496;-0.649;-0.564;-0.822;3.269;0.386;0.302;-0.774;1.02;-0.479;-0.343;-0.38;-0.671;-1.119;-0.662;-0.841;-1.015;-0.541;-0.605;-0.489;-0.716;-0.442;-0.593;-0.049;-0.876;-0.708;0.264;1.216;0.484;2.098;0.145 0.969;0.971;0.986;0.945;0.971;0.888;0.952;0.977;0.928;0.985;0.98;0.975;0.798;0.848;0.875;0.97;0.872;0.956;0.938;0.926;0.972;0.965;0.982;0.981;0.967;0.969;0.947;0.983;0.956;0.897;0.967;0.956;0.979;0.984;0.855;0.811;0.925;0.858;0.842 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.45;23.52;24.96;23.41;29.7;32.51;37.3;39.85;43.44;23.9;24.73;25.39;25.91;22.88;24.51;25.16;24.79;22.78;22.2;27.4;24.24;23.76;22.99;24.42;25.81;23.28;24.68;29.73;28.9;27.04;24.22;24.15;24.24;23.03;24.43;24.59;26.09;26.24;28.07;31.15;35.84;41.73;44.07;44.19;27.47;27.97;28.85;28.01;27.85;35.01;37.53;33.67;24.09;26.0;26.74;25.62;22.94;24.06;28.85;27.15;36.84;38.4;33.69;34.47;38.75;46.4;51.36;52.08;54.35;29.34;31.76;27.54;26.6;31.9;35.26;35.05;28.7;28.25;27.28;24.15;30.22;30.67;28.35;33.34;26.22;26.04;28.34;27.04;28.67;27.21;29.82;31.07;32.61;39.24;41.06;39.34;45.79;49.24;53.66;50.97;55.01;52.78;55.63;42.49;47.42;49.55;51.33;48.95;53.18;54.97;54.63;48.25;37.05;39.02;34.04;25.96;30.86;28.98;29.37;31.11;31.47;30.74;31.97;31.18;34.69;38.53;28.19;28.45;27.89;27.69;30.58;27.09;27.73;28.75;35.42;34.84;36.84;35.82;32.91;33.59;33.79;32.31;34.57;33.99;29.91;33.14;26.94;28.84;38.22;40.97;37.93;37.07;40.03;39.76;38.66;26.26;28.26;29.28;28.02;27.44;28.62;31.1;34.64;39.97;30.92;29.07;29.28;32.33;26.36;28.75;28.85;32.6;31.11;34.35;31.64;32.19;30.65;27.75;27.78;26.76;23.51;28.13;27.86;29.21;27.67;33.3;34.71;34.95;34.49;29.69;39.9;25.44;26.11;27.88;29.75;26.34;27.33;28.63;26.46;25.67;25.93;26.21;25.46;25.24;31.36;30.14;28.25;29.31;30.66;30.33;31.2;28.32;24.88;28.59;28.43;26.59;29.37;28.53;27.62;29.08;27.45;26.53;29.54;33.72;37.24;37.0;36.09;24.1;23.95;26.4;24.18;26.93;30.32;22.3;25.89;26.99;27.45;26.25;30.67;32.61;34.13;23.44;21.42;24.38;27.09;24.88;23.34;24.91;23.93;25.84;24.29;23.5;27.92;23.39;24.01;25.01;26.12;28.98;30.82;36.9;43.77;46.08;45.61;29.27;34.23;35.48;34.12;40.35;46.39;48.98;47.7;52.54;50.51;32.81;35.9;38.1;37.19;38.88;40.57;45.65;41.61;47.01;46.58;48.51;49.7;41.6;43.99;46.99;45.28;46.49;47.82;49.3;49.79;49.8;53.99;56.07;59.53;56.29;58.07;63.69;60.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;5;10;6;10;9;9;10;8;9;9;12;9;5;6;7;9;15;8;10;9;5;5;12;9;8;6;8;10;7;9;6;9;10;11;13;9;9 9;8;4;9;5;9;8;8;9;7;8;8;11;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8 9;8;4;9;5;9;8;8;9;7;8;8;11;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OE7_A:LYS.97-.;1OE7_A:ILE.99-.;1OE7_A:GLY.100-.;1OE7_A:GLN.101-.;1OE7_A:ALA.102-.;1OE7_A:GLU.103-.;1OE7_A:ASP.104-.;1OE7_A:LEU.105-.;1OE7_A:LYS.131-.;1OE7_A:VAL.134-.;1OE7_A:LEU.135-.;1OE7_A:ILE.138-.;1OE7_B:PHE.11-.;1OE7_B:ASN.12-.;1OE7_B:GLY.15-.;1OE7_B:ALA.17-.;1OE7_B:SER.19-.;1OE7_B:ILE.20-.;1OE7_B:TRP.41-.;1OE7_B:PRO.42-.;1OE7_B:LYS.45-.;1OE7_B:ILE.48-.;1OE7_B:GLY.50-.;1OE7_B:GLY.51-.;1OE7_B:ARG.52-.;1OE7_B:LEU.53-.;1OE7_B:PRO.54-.;1OE7_B:ALA.55-.;1OE7_B:VAL.69-.;1OE7_B:GLU.70-.;1OE7_B:SER.71-.;1OE7_B:LEU.72-.;1OE7_B:ALA.73-.;1OE7_B:ILE.74-.;1OE7_B:GLU.103-.;1OE7_B:HIS.107-.;1OE7_B:TYR.110-.;1OE7_B:LEU.113-.;1OE7_B:MET.114-. 0.0 0.0 2.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 42.33;41.87;40.36;38.61;38.78;41.26;41.72;44.66;44.18;42.91;45.51;46.02;37.7;49.54;60.14;49.2;46.68;47.89;43.05;49.2 42.32999801635742;41.869998931884766;40.36000061035156;38.6099967956543;38.78000259399414;41.26000213623047;41.720001220703125;44.65999984741211;44.18000030517578;42.90999984741211;45.5099983215332;46.02000045776367;37.70000076293945;49.540000915527344;60.13999938964844;49.20000076293945;46.68000030517578;47.88999938964844;43.04999923706055;49.20000076293945 31.984997749328613;29.945000648498535;30.230000495910645;29.369998931884766;33.529998779296875;33.43499946594238;33.34000015258789;34.95000076293945;37.58000183105469;34.95000076293945;37.55500030517578;34.2400016784668;32.6099967956543;36.92000198364258;38.53999900817871;34.53000068664551;33.69000053405762;33.02499961853027;33.790000915527344;32.724998474121094 False 20.0 20.0 0.0 0.2138888835906982 0.4281115531921386 1.8 0.289 0.229 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.43 2.46 3564.0 39.95468037532927 37.92000198364258 1.8 1.81 3.400 1OE7 True 0.0599999999999999 False False 1OE7_GSH_D 1oe7 2003-03-19 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.8 1oe7__1__1.B__1.D 1oe7 1 artifact 18 10 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.D B 2 1oe7__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 24.4621;-20.638749999999998;17.744799999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 10 1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_70_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.E;1.F A;B 3;3 1.B_53_48;1.B_16_11;1.B_45_40;1.B_52_47;1.B_70_65;1.B_71_66;1.B_72_67 1.A_100_96;1.A_104_100;1.A_131_127;1.B_10_5;1.B_11_6;1.B_16_11;1.B_41_36;1.B_45_40;1.B_50_45;1.B_51_46;1.B_52_47;1.B_53_48;1.B_54_49;1.B_69_64;1.B_70_65;1.B_71_66;1.B_72_67;1.B_114_109 1.47 18.0 1.87 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['117', '116', '285', '285'] ['48.21', '66.68', '112.34', '110.72'] ['18.57', '19.04', '45.32', '44.01'] ['27.31', '28.76', '2.03', '1.28'] ['0.00', '0.00', '2.11', '2.11'] ['-19.18', '-136.45', '144.88', '-37.87'] ['CG1,CD1', 'OE1,CD1', 'C2,N3', 'O31,C3'] ['2693', '10000', '1637', '9832'] ['1.51', '1.23', '1.33', '1.22'] ['0.02', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['2.28', '2.54', '2.33', '2.56'] ['1.55', '1.28', '1.38', '1.30'] ['CB1,CG1,CD1', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '34', '241'] ['113.04', '114.19', '113.06'] ['2.23', '1.12', '3.08'] ['0.61', '2.00', '1.34'] ['-4.08', '4.00', '5.24'] ['103.92', '118.69', '129.23'] Fail GSH -1841124 16 1OE8__C__GSH 0.883 0.152 35.22 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.128;0.116;0.066;0.109;0.099;0.087;0.1;0.073;0.089;0.074;0.087;0.093;0.095;0.058;0.063;0.095;0.101;0.096;0.129;0.087;0.087;0.159;0.197;0.124;0.191;0.181;0.078;0.083;0.072;0.082;0.108;0.123;0.064;0.093;0.168;0.078;0.079;0.073 0.484;0.518;-0.527;0.246;0.048;0.027;0.132;-0.895;-0.219;-0.303;-0.049;-0.379;-0.06;-0.722;-0.595;0.026;-0.387;-0.004;0.83;-0.054;-0.273;0.467;1.884;0.957;2.453;1.826;-0.817;-0.38;-0.342;-0.531;0.419;-0.063;-0.696;-0.113;0.592;-0.418;-0.479;-0.647 0.896;0.845;0.967;0.87;0.915;0.912;0.929;0.973;0.94;0.971;0.989;0.947;0.955;0.966;0.976;0.905;0.916;0.964;0.933;0.968;0.955;0.887;0.739;0.911;0.817;0.78;0.971;0.978;0.966;0.943;0.962;0.906;0.956;0.96;0.908;0.965;0.972;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 34.1;39.67;41.06;38.43;46.35;49.77;52.54;53.23;38.84;32.63;32.93;28.79;25.98;28.27;26.19;26.62;29.24;29.56;28.67;26.39;26.0;32.31;34.74;22.64;24.59;24.65;25.95;24.42;20.73;23.61;25.12;33.36;33.03;31.76;30.76;32.42;31.57;29.02;28.85;29.24;30.58;28.41;28.44;26.79;28.38;34.9;34.12;32.76;33.99;35.19;36.32;35.59;26.84;27.56;29.25;25.36;25.19;24.96;28.24;27.18;31.44;28.16;26.31;26.47;29.76;25.09;26.43;25.91;27.18;29.77;30.35;26.5;27.4;25.64;26.93;25.65;25.06;24.48;25.63;23.59;25.62;21.89;25.9;28.15;30.58;29.29;25.96;36.27;20.0;21.36;20.96;24.62;20.69;23.09;26.24;24.51;21.39;20.1;22.18;23.81;24.78;27.43;23.97;21.46;21.74;26.01;24.07;25.58;22.76;22.29;23.85;25.82;21.58;26.77;25.83;22.35;22.42;18.26;21.83;22.08;26.95;23.68;26.08;28.11;19.01;19.78;20.95;20.59;21.53;23.43;20.49;20.9;22.75;22.81;19.76;22.77;26.34;31.61;22.06;21.91;22.57;23.64;23.89;20.74;21.3;23.49;23.06;23.07;24.75;24.89;23.93;19.22;21.5;21.81;23.2;25.3;30.63;40.6;46.63;40.88;24.28;27.81;30.29;30.68;31.27;39.44;42.78;39.68;45.63;44.31;29.76;32.53;32.94;33.39;35.28;38.2;42.14;38.52;44.07;43.37;45.3;47.8;36.45;40.14;41.96;41.86;44.27;47.93;46.78;49.7;43.58;47.91;48.77;52.7;50.2;52.2;57.94;56.73;21.24;20.63;21.81;21.22;24.0;26.73;30.75;33.98;36.19;18.51;21.38;21.32;22.91;19.86;19.8;21.95;24.38;21.7;18.83;24.24;21.95;19.87;19.88;19.8;21.55;22.34;21.81;22.49;27.24;23.77;21.25;22.35;24.95;23.61;22.56;19.33;22.66;22.17;24.74;25.5;30.7;36.9;39.66;42.18;23.34;24.05;23.09;23.98;22.75;28.98;28.72;27.21;19.15;19.71;22.11;24.4;20.35;22.48;26.14;22.82;29.65;31.76;30.45;29.87;33.97;38.36;36.74;41.12;43.81;23.3;24.49;23.43;24.23;27.23;30.73;28.42;22.52;23.31;22.51;23.24;24.08;22.96;21.79;24.58;22.03;22.72;23.75;27.54;25.12;25.87;26.64;27.99 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;A;B;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;7;9;15;8;10;9;5;5;12;9;8;6;8;10;7;9;6;9;10;11;13;9;9;10;9;5;10;6;10;9;9;10;8;9;9 8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8;9;8;4;9;5;9;8;8;9;7;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OE8_A:ASN.12-.;1OE8_A:GLY.15-.;1OE8_A:ALA.17-.;1OE8_A:SER.19-.;1OE8_A:ILE.20-.;1OE8_A:TRP.41-.;1OE8_A:PRO.42-.;1OE8_A:LYS.45-.;1OE8_A:ILE.48-.;1OE8_A:GLY.50-.;1OE8_A:GLY.51-.;1OE8_A:ARG.52-.;1OE8_A:LEU.53-.;1OE8_A:PRO.54-.;1OE8_A:ALA.55-.;1OE8_A:VAL.69-.;1OE8_A:GLU.70-.;1OE8_A:SER.71-.;1OE8_A:LEU.72-.;1OE8_A:ALA.73-.;1OE8_A:ILE.74-.;1OE8_A:GLU.103-.;1OE8_A:HIS.107-.;1OE8_A:TYR.110-.;1OE8_A:LEU.113-.;1OE8_A:MET.114-.;1OE8_B:LYS.97-.;1OE8_B:ILE.99-.;1OE8_B:GLY.100-.;1OE8_B:GLN.101-.;1OE8_B:ALA.102-.;1OE8_B:GLU.103-.;1OE8_B:ASP.104-.;1OE8_B:LEU.105-.;1OE8_B:LYS.131-.;1OE8_B:VAL.134-.;1OE8_B:LEU.135-.;1OE8_B:ILE.138-. 0.0 0.0 3.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 30.29;29.13;27.64;25.5;28.43;27.17;32.4;36.44;37.47;34.94;36.13;36.21;32.03;42.59;50.77;38.25;36.89;40.95;39.45;41.68 30.290000915527344;29.130001068115234;27.64000129699707;25.5;28.43000030517578;27.170000076293945;32.400001525878906;36.44000244140625;37.470001220703125;34.94000244140625;36.12999725341797;36.209999084472656;32.029998779296875;42.59000015258789;50.77000045776367;38.25;36.88999938964844;40.95000076293945;39.45000076293945;41.68000030517578 25.5;25.725000381469727;25.899999618530273;25.625000953674316;27.4399995803833;27.079999923706055;27.170000076293945;27.64000129699707;29.05500030517578;28.149999618530273;29.130001068115234;28.3799991607666;27.18000030517578;29.26500129699707;32.62999725341797;29.130001068115234;28.849998474121094;28.40999984741211;28.644999504089355;28.420000076293945 False 20.0 20.0 0.0 0.2317557334899902 0.4813103675842285 1.65 0.28 0.229 15.81 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.45 4.65 3684.0 2.223903586112236 34.85486707872301 32.72999954223633 1.65 1.65 2.700 1OE8 True 0.051 False False 1OE8_GSH_C 1oe8 2003-03-19 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.65 1oe8__1__1.A__1.C 1oe8 1 artifact 18 13 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.C A 2 1oe8__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 16.165449999999996;0.44399999999999995;25.810450000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 13 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 211 CATH__1.20.1050.10,CATH__3.40.30.10 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.E;1.F A;B 3;3 1.A_52_48;1.A_72_68;1.A_71_67;1.A_70_66;1.A_45_41;1.A_16_12;1.A_53_49 1.A_10_6;1.A_12_8;1.A_16_12;1.A_41_37;1.A_45_41;1.A_51_47;1.A_52_48;1.A_53_49;1.A_54_50;1.A_69_65;1.A_70_66;1.A_71_67;1.A_72_68;1.A_114_110;1.B_100_97;1.B_101_98;1.B_104_101;1.B_131_128 15.0 1.38 18.0 1.98 23.0 ['O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['677', '3406', '3314'] ['119.11', '93.48', '95.38'] ['49.56', '52.55', '52.49'] ['0.06', '0.00', '0.01'] ['4.73', '4.67', '4.86'] ['-24.96', '-16.80', '165.17'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2'] ['10000', '3516', '34'] ['1.23', '1.52', '1.53'] ['0.02', '0.03', '0.01'] ['0.00', '0.00', '0.00'] ['2.55', '2.82', '2.79'] ['1.28', '1.60', '1.56'] ['OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['1899', '746', '3342', '85', '34'] ['122.95', '121.65', '111.16', '109.76', '114.19'] ['1.69', '2.57', '2.72', '2.06', '1.12'] ['0.00', '0.67', '0.02', '3.97', '2.23'] ['-2.40', '-3.16', '-2.70', '-4.30', '-4.74'] ['118.90', '113.51', '103.80', '100.89', '108.86'] ['SG2'] ['2.80'] ['0.54'] ['83'] Fail GSH -1841125 17 1OE8__D__GSH 0.884 0.138 35.08 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.102;0.097;0.107;0.096;0.113;0.159;0.075;0.118;0.173;0.086;0.117;0.109;0.132;0.087;0.058;0.109;0.096;0.075;0.078;0.092;0.09;0.076;0.098;0.099;0.083;0.07;0.085;0.102;0.087;0.121;0.126;0.091;0.09;0.123;0.167;0.14;0.251;0.209 -0.441;-0.005;0.342;-0.296;0.532;0.467;-0.512;0.542;0.67;-0.209;0.516;0.316;0.555;-0.049;-0.707;0.246;-0.032;-0.332;-0.315;-0.598;-0.193;-0.264;0.166;-0.28;-0.374;-0.478;-0.099;0.209;-0.594;0.477;0.751;0.036;-0.193;-0.063;1.325;1.39;4.024;2.427 0.955;0.959;0.928;0.914;0.982;0.887;0.933;0.949;0.901;0.968;0.94;0.958;0.923;0.916;0.987;0.911;0.955;0.949;0.937;0.972;0.932;0.976;0.977;0.917;0.972;0.958;0.926;0.9;0.933;0.934;0.936;0.978;0.938;0.906;0.775;0.88;0.841;0.758 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.02;21.12;22.95;22.28;24.26;27.62;32.09;35.94;38.26;18.68;20.16;23.2;22.41;18.17;20.51;20.57;23.77;21.49;20.19;23.31;22.09;20.95;21.02;20.12;22.85;21.83;20.72;22.16;26.73;23.92;21.14;21.35;24.39;22.9;22.23;19.22;21.5;21.81;23.2;25.3;30.63;40.6;46.63;40.88;23.94;23.11;22.38;24.88;22.51;28.98;28.55;26.35;19.43;20.1;22.21;24.26;20.85;22.04;27.8;21.92;30.26;32.13;30.78;29.54;33.55;38.27;39.2;42.11;45.28;23.89;28.37;24.51;25.29;30.01;31.41;31.54;22.48;22.27;21.83;24.13;22.67;22.49;21.02;25.5;22.22;24.17;23.46;26.78;24.01;22.85;23.8;26.18;34.86;38.69;39.47;36.53;45.46;47.33;51.94;51.74;38.22;31.2;33.25;27.78;25.77;25.92;24.34;26.61;25.41;28.44;27.1;23.6;25.17;31.99;35.31;20.62;23.45;25.54;25.5;23.06;20.02;22.01;24.91;33.98;34.18;32.27;31.36;31.74;30.44;28.69;30.25;29.5;29.89;30.86;29.11;27.05;28.99;35.32;34.85;36.32;35.47;37.11;36.3;36.48;27.44;28.16;29.0;25.72;23.56;24.6;28.04;27.49;34.1;28.03;24.57;24.18;27.95;22.1;24.66;22.91;28.11;28.95;31.3;25.66;26.91;25.13;26.87;25.9;24.93;24.02;25.46;22.69;25.44;21.18;25.31;26.86;29.39;27.65;26.65;36.94;20.65;20.55;21.11;23.49;21.13;25.54;27.17;24.85;20.59;19.75;21.69;23.68;24.07;28.48;24.76;20.8;20.46;25.3;23.7;23.81;22.84;20.27;23.49;26.03;20.57;25.96;24.35;21.86;22.32;17.8;20.73;22.07;26.97;25.36;26.57;25.58;19.05;18.35;20.73;19.68;20.76;24.33;20.57;20.73;21.57;23.3;21.88;24.25;26.1;31.85;22.59;20.93;22.84;22.22;24.43;20.94;20.85;23.41;22.84;20.71;23.89;23.71;23.84;19.33;22.66;22.17;24.74;25.5;30.7;36.9;39.66;42.18;25.39;26.8;29.34;30.82;31.95;38.25;39.93;36.53;43.84;41.15;30.44;31.7;32.13;33.37;35.42;36.45;40.09;39.34;42.1;42.62;43.41;45.67;38.5;41.07;42.79;41.98;43.87;46.02;43.6;47.74;44.2;47.43;47.64;51.13;49.11;52.0;57.12;56.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;A;B;A;B;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;5;10;6;10;9;9;10;8;9;9;9;5;6;7;9;15;8;10;9;5;5;12;9;8;6;8;10;7;9;6;9;10;11;13;9;9 9;8;4;9;5;9;8;8;9;7;8;8;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8 9;8;4;9;5;9;8;8;9;7;8;8;8;4;5;6;8;14;7;9;8;4;4;11;8;7;5;7;9;6;8;5;8;9;10;12;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1OE8_A:LYS.97-.;1OE8_A:ILE.99-.;1OE8_A:GLY.100-.;1OE8_A:GLN.101-.;1OE8_A:ALA.102-.;1OE8_A:GLU.103-.;1OE8_A:ASP.104-.;1OE8_A:LEU.105-.;1OE8_A:LYS.131-.;1OE8_A:VAL.134-.;1OE8_A:LEU.135-.;1OE8_A:ILE.138-.;1OE8_B:ASN.12-.;1OE8_B:GLY.15-.;1OE8_B:ALA.17-.;1OE8_B:SER.19-.;1OE8_B:ILE.20-.;1OE8_B:TRP.41-.;1OE8_B:PRO.42-.;1OE8_B:LYS.45-.;1OE8_B:ILE.48-.;1OE8_B:GLY.50-.;1OE8_B:GLY.51-.;1OE8_B:ARG.52-.;1OE8_B:LEU.53-.;1OE8_B:PRO.54-.;1OE8_B:ALA.55-.;1OE8_B:VAL.69-.;1OE8_B:GLU.70-.;1OE8_B:SER.71-.;1OE8_B:LEU.72-.;1OE8_B:ALA.73-.;1OE8_B:ILE.74-.;1OE8_B:GLU.103-.;1OE8_B:HIS.107-.;1OE8_B:TYR.110-.;1OE8_B:LEU.113-.;1OE8_B:MET.114-. 0.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 30.89;28.54;28.02;24.3;29.31;28.0;31.25;35.98;35.42;33.7;36.48;36.39;33.17;41.06;51.95;39.07;36.24;40.09;40.11;41.67 30.889999389648438;28.540000915527344;28.020000457763672;24.299999237060547;29.309999465942383;28.0;31.25;35.980003356933594;35.42000198364258;33.70000076293945;36.480003356933594;36.38999938964844;33.16999816894531;41.060001373291016;51.95000076293945;39.06999969482422;36.2400016784668;40.09000015258789;40.1099967956543;41.66999816894531 25.304999351501465;25.449999809265137;25.770000457763672;25.35999870300293;26.91499900817871;26.56999969482422;26.609999656677246;27.34500026702881;29.34999942779541;28.020000457763672;29.309999465942383;28.020000457763672;27.170000076293945;29.28499984741211;29.800000190734863;29.110000610351562;29.25;28.15999984741211;28.994999885559082;29.110000610351562 False 20.0 20.0 0.0 0.2355775833129882 0.4813103675842285 1.65 0.28 0.229 15.81 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.45 4.65 3684.0 2.223903586112236 34.85486707872301 32.72999954223633 1.65 1.65 2.700 1OE8 True 0.051 False False 1OE8_GSH_D 1oe8 2003-03-19 dimeric X-RAY DIFFRACTION TRANSFERASE 8.0 1.65 1oe8__1__1.A_1.B__1.D 1oe8 1 artifact 18 11 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.D B 2 1oe8__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 24.7063;-20.547200000000004;17.6676 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_16_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.A;1.B A;B 1;1 211;211 CATH__1.20.1050.10,CATH__3.40.30.10;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P30114 1.E;1.F A;B 3;3 1.A_104_100;1.B_53_50;1.B_16_13;1.B_70_67;1.B_45_42;1.B_52_49;1.B_71_68;1.B_72_69 1.A_100_96;1.A_101_97;1.A_104_100;1.A_131_127;1.B_10_7;1.B_12_9;1.B_16_13;1.B_41_38;1.B_45_42;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_69_66;1.B_70_67;1.B_71_68;1.B_72_69;1.B_114_111 15.0 1.43 18.0 1.3 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['44.82', '66.10'] ['18.57', '17.93'] ['23.93', '30.07'] ['0.00', '0.00'] ['-22.57', '-135.14'] ['OE1,CD1', 'CA2,C2', 'CB2,CA2', 'CB2,SG2'] ['10000', '3516', '34', '136'] ['1.23', '1.52', '1.53', '1.81'] ['0.02', '0.03', '0.01', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['2.13', '2.76', '2.62', '2.24'] ['1.27', '1.60', '1.55', '1.86'] ['O12,C1,O11', 'CB1,CG1,CD1', 'C2,CA2,N2'] ['7200', '372', '3342'] ['124.09', '113.04', '111.16'] ['2.27', '2.23', '2.72'] ['0.05', '0.15', '0.00'] ['2.40', '-2.64', '-2.55'] ['129.54', '107.14', '104.21'] ['SG2'] ['2.65'] ['0.69'] ['52'] Fail GSH -1843184 198 6N69__C__GSH 0.944 0.105 29.55 1.0 20.0 1.0 A 201.0 C 2.0 . True 0.09;0.107;0.103;0.101;0.109;0.145;0.144;0.187;0.169;0.353;0.139;0.169;0.109;0.177;0.111;0.097;0.115;0.142;0.094;0.184;0.091;0.18;0.168;0.22;0.156;0.17;0.184;0.117;0.134;0.174;0.196;0.26;0.154;0.143;0.181;0.113;0.142;0.308 -0.586;-0.275;-0.358;-0.685;-0.106;-0.035;0.519;1.207;0.838;3.114;0.568;0.89;-0.725;0.978;-0.192;-0.309;-0.642;0.285;-0.424;1.216;-0.554;0.547;0.785;1.845;0.742;0.859;0.784;-0.087;0.453;1.076;1.655;2.675;0.327;0.434;0.738;-0.297;0.448;nan 0.972;0.962;0.952;0.963;0.984;0.939;0.939;0.959;0.977;0.908;0.923;0.947;0.935;0.831;0.935;0.967;0.95;0.92;0.96;0.957;0.968;0.957;0.978;0.961;0.945;0.954;0.928;0.928;0.882;0.886;0.952;0.973;0.976;0.98;0.958;0.95;0.927;0.809 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7899999999999999 26.24;26.34;25.4;26.9;24.73;24.14;25.48;23.81;24.54;23.36;24.6;23.76;25.46;26.51;24.67;22.12;28.17;29.0;29.09;29.57;32.97;27.91;30.66;28.89;29.51;27.72;25.01;36.7;40.08;43.46;44.95;23.17;23.45;21.88;22.56;23.16;24.29;25.22;22.91;24.19;21.87;21.21;22.66;23.09;22.29;23.04;23.26;24.42;24.1;21.89;28.2;32.48;36.46;40.81;46.65;43.71;53.32;23.04;23.74;21.64;22.41;24.86;22.22;21.99;22.36;23.04;21.05;21.95;21.95;22.68;21.41;23.46;22.58;21.23;23.86;23.95;25.43;25.7;46.32;52.12;50.88;52.63;60.78;66.68;62.09;73.55;53.32;45.21;45.26;45.42;45.5;41.93;40.59;40.31;38.56;41.06;40.26;37.97;38.04;37.06;36.77;48.54;48.37;51.0;52.36;50.18;48.75;48.69;41.35;40.89;42.0;39.36;40.14;39.42;40.39;39.55;39.02;45.91;43.04;44.97;41.34;40.55;39.84;37.2;39.5;39.58;38.49;37.06;38.16;36.74;38.17;37.54;38.1;37.82;37.38;37.08;38.85;37.25;35.42;35.4;32.22;31.65;30.47;31.26;32.6;37.21;39.53;44.37;44.36;27.49;27.91;27.96;28.87;28.4;29.77;28.29;30.82;25.5;25.52;25.21;27.03;24.47;23.84;22.96;27.16;27.48;28.01;27.08;27.45;26.97;29.66;27.19;26.5;24.39;23.07;30.05;32.45;32.34;29.98;31.83;33.69;22.4;22.41;20.53;20.49;21.62;24.13;24.06;28.14;20.71;21.32;22.53;22.8;22.8;23.79;24.42;22.45;22.44;21.46;21.47;21.52;26.52;29.09;25.08;22.82;24.32;24.43;22.74;24.5;22.05;22.58;21.47;21.19;20.28;22.06;19.81;23.61;23.07;24.54;26.29;28.2;24.79;31.57;33.84;28.66;30.58;32.2;30.85;32.46;33.72;30.36;40.31;42.18;46.1;49.71;40.95;39.27;39.19;36.26;38.95;38.7;37.28;36.57;36.66;36.21;49.67;52.41;55.02;62.15;53.06;20.3;21.22;22.77;20.13;23.72;23.61;28.48;21.96;28.26;24.17;28.12;29.28;22.73;22.89;23.38;24.46;24.35;23.51;23.62;21.55;22.52;26.03;29.31;29.22;32.1;21.27;24.6;24.98;24.48;23.96;25.17;26.61;22.42;24.29;24.84;28.55;26.71;28.22;34.64;31.58;25.11;28.25;30.02;28.59;28.3;33.56;27.56;27.42;29.03;28.15;24.95;25.28;29.53;30.55;33.96;33.96;36.09;35.11;35.21;42.01;44.42;49.41;45.69;49.91;48.66;44.62;38.87;40.53;47.42;50.22;45.34;46.22;46.63;45.85;43.41;46.29;46.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;12 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;12 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6N69_A:TYR.11-.;6N69_A:PHE.12-.;6N69_A:MET.14-.;6N69_A:ARG.15-.;6N69_A:GLY.16-.;6N69_A:ARG.17-.;6N69_A:ALA.18-.;6N69_A:ILE.20-.;6N69_A:ILE.21-.;6N69_A:GLN.39-.;6N69_A:TRP.42-.;6N69_A:PRO.43-.;6N69_A:LYS.46-.;6N69_A:LEU.49-.;6N69_A:PHE.51-.;6N69_A:GLY.52-.;6N69_A:LYS.53-.;6N69_A:ILE.54-.;6N69_A:PRO.55-.;6N69_A:VAL.56-.;6N69_A:HIS.65-.;6N69_A:GLN.66-.;6N69_A:SER.67-.;6N69_A:LEU.68-.;6N69_A:ALA.69-.;6N69_A:ILE.70-.;6N69_A:ASP.99-.;6N69_A:SER.103-.;6N69_A:TRP.107-.;6N69_A:ALA.108-.;6N69_A:TYR.155-.;6N69_B:ALA.93-.;6N69_B:ASP.96-.;6N69_B:THR.97-.;6N69_B:ASP.99-.;6N69_B:ASP.100-.;6N69_B:PHE.101-.;6N69_D:KDV..-. 18.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 24.03;25.89;26.76;25.56;26.25;28.51;29.85;30.82;25.68;26.54;30.89;27.47;26.45;30.55;30.86;34.23;37.01;35.62;34.54;33.48 24.030000686645508;25.889999389648438;26.760000228881836;25.559999465942383;26.25;28.510000228881836;29.849998474121094;30.81999969482422;25.68000030517578;26.540000915527344;30.889999389648438;27.469999313354492;26.44999885559082;30.549999237060547;30.85999870300293;34.22999954223633;37.0099983215332;35.619998931884766;34.540000915527344;33.480003356933594 27.489999771118164;27.44499969482422;26.5;26.25;26.44999885559082;28.045000076293945;28.17000102996826;28.510000228881836;30.71500015258789;29.0;30.579999923706055;30.874999046325684;30.874999046325684;30.874999046325684;29.770000457763672;32.970001220703125;34.540000915527344;35.41000175476074;37.209999084472656;35.619998931884766 False 20.0 20.0 0.0 0.2409148216247558 0.9457409381866456 2.0 0.23 0.18 2.54 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.21 8.82 3660.0 1.075916451915372 33.10065581524958 29.65999984741211 2.0 2.0 2.7 6N69 True 0.05 False False 6N69_GSH_C 6n69 2018-11-26 dimeric X-RAY DIFFRACTION HYDROLASE 8.5 2.0 6n69__1__1.A_1.B__1.C_1.D 6n69 1 holo 34 17 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.C;1.D A;A 2;3 6n69__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 7.417050000000001;10.21545;-9.6346 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 13 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_17_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_53_type:hydrophobic_contacts;1.A_53_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.D;1.G A;A 3;4 1.A_67_62;1.A_66_61;1.A_68_63;1.A_17_12;1.A_53_48;1.A_54_49;1.A_46_41;1.B_100_96 1.A_11_6;1.A_12_7;1.A_14_9;1.A_16_11;1.A_17_12;1.A_42_37;1.A_46_41;1.A_52_47;1.A_53_48;1.A_54_49;1.A_55_50;1.A_65_60;1.A_66_61;1.A_67_62;1.A_68_63;1.A_99_94;1.B_96_92;1.B_100_96 15.0 0.51 12.0 0.48 15.0 Fail GSH -1843186 200 6N69__E__GSH 0.951 0.123 27.04 1.0 20.0 1.0 B 201.0 E 2.0 . True 0.123;0.146;0.177;0.184;0.131;0.131;0.112;0.093;0.105;0.124;0.116;0.154;0.154;0.253;0.155;0.156;0.109;0.099;0.105;0.131;0.105;0.084;0.124;0.121;0.14;0.147;0.112;0.21;0.273;0.312;0.281;0.284;0.181;0.084;0.145;0.211;0.227;0.191 0.128;0.205;1.063;0.784;-0.023;0.221;-0.121;-0.564;-0.321;-0.346;0.012;0.097;0.704;2.559;0.551;0.191;-0.119;-0.336;-0.779;0.05;-0.316;-0.528;-0.519;-0.145;0.382;0.47;-0.203;0.993;2.579;3.7;3.065;3.195;0.738;-0.651;0.705;1.764;2.311;nan 0.956;0.964;0.961;0.928;0.926;0.933;0.944;0.948;0.968;0.961;0.969;0.953;0.971;0.944;0.951;0.944;0.938;0.967;0.959;0.925;0.956;0.978;0.956;0.957;0.952;0.941;0.962;0.951;0.972;0.967;0.972;0.968;0.958;0.96;0.931;0.934;0.962;0.85 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.7899999999999999 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;8;11;10;7;9;6;9;9;7;15;6;13;12 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;12 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;7;10;9;6;8;5;8;8;6;14;5;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6N69_A:ALA.93-.;6N69_A:ASP.96-.;6N69_A:THR.97-.;6N69_A:ASP.99-.;6N69_A:ASP.100-.;6N69_A:PHE.101-.;6N69_B:TYR.11-.;6N69_B:PHE.12-.;6N69_B:MET.14-.;6N69_B:ARG.15-.;6N69_B:GLY.16-.;6N69_B:ARG.17-.;6N69_B:ALA.18-.;6N69_B:ILE.20-.;6N69_B:ILE.21-.;6N69_B:GLN.39-.;6N69_B:TRP.42-.;6N69_B:PRO.43-.;6N69_B:LYS.46-.;6N69_B:LEU.49-.;6N69_B:PHE.51-.;6N69_B:GLY.52-.;6N69_B:LYS.53-.;6N69_B:ILE.54-.;6N69_B:PRO.55-.;6N69_B:VAL.56-.;6N69_B:HIS.65-.;6N69_B:GLN.66-.;6N69_B:SER.67-.;6N69_B:LEU.68-.;6N69_B:ALA.69-.;6N69_B:ILE.70-.;6N69_B:ASP.99-.;6N69_B:SER.103-.;6N69_B:TRP.107-.;6N69_B:ALA.108-.;6N69_B:TYR.155-.;6N69_F:KDV..-. 18.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 26.32;25.04;22.22;20.32;20.36;26.05;26.99;28.15;25.51;25.45;28.98;27.2;21.95;34.07;28.09;28.64;30.03;32.63;34.16;28.55 26.31999969482422;25.040000915527344;22.220001220703125;20.31999969482422;20.35999870300293;26.049999237060547;26.989999771118164;28.149999618530273;25.510000228881836;25.44999885559082;28.979999542236328;27.200000762939453;21.94999885559082;34.06999969482422;28.09000015258789;28.64000129699707;30.030000686645508;32.62999725341797;34.15999984741211;28.549999237060547 23.969999313354492;22.960000038146973;22.25;22.09500026702881;23.1200008392334;23.135000228881836;22.940000534057617;24.25;26.30500030517578;24.3149995803833;24.74000072479248;24.760000228881836;24.81999969482422;25.389999389648438;25.479999542236328;26.375;26.02999973297119;26.09000015258789;26.515000343322754;25.9399995803833 False 20.0 20.0 0.0 0.2293591499328613 0.9457409381866456 2.0 0.23 0.18 2.54 0.25 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[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 13 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_100_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_42_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_17_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_17_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_46_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.A;1.B A;B 1;1 202;202 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8044375,SCOP2B__8037548,Pfam__PF02798,Pfam__PF14497,UniProt__O35543 1.G;1.H;1.F A;B;B 4;4;3 1.B_68_64;1.B_46_42;1.B_54_50;1.B_17_13;1.B_66_62;1.B_42_38;1.B_53_49;1.B_67_63;1.A_100_95 1.A_96_91;1.A_100_95;1.B_11_7;1.B_12_8;1.B_14_10;1.B_16_12;1.B_17_13;1.B_42_38;1.B_46_42;1.B_52_48;1.B_53_49;1.B_54_50;1.B_55_51;1.B_65_61;1.B_66_62;1.B_67_63;1.B_68_64;1.B_99_95 15.0 0.51 12.0 0.43 15.0 Fail GSH -1851801 118 7XBA__C__GSH__B 0.911 0.152 36.16 1.0 20.0 1.0 A 301.0 C 2.0 . B False 0.14;0.151;0.152;0.147;0.165;0.178;0.184;0.169;0.151;0.089;0.103;0.144;0.161;0.149;0.12;0.162;0.133;0.184;0.233;0.21;0.217;0.209;0.186;0.128;0.1;0.166;0.196;0.117;0.115;0.124;0.193;0.169;0.21;0.16;0.151 -0.765;-0.692;-0.629;-0.309;-0.648;0.293;-0.377;-0.347;-0.93;-1.11;-1.248;-0.344;-0.597;-0.802;-0.816;-0.819;-0.856;-0.323;0.74;0.265;0.453;-0.037;-0.424;-1.04;-0.937;-0.564;-0.033;-0.957;-0.684;-0.865;0.01;-0.052;-0.161;-0.4;-0.93 0.979;0.966;0.972;0.973;0.969;0.98;0.975;0.961;0.958;0.979;0.981;0.985;0.972;0.977;0.987;0.959;0.955;0.971;0.963;0.95;0.962;0.971;0.946;0.975;0.959;0.974;0.958;0.966;0.979;0.964;0.952;0.968;0.937;0.953;0.963 1.0;1.0;0.66;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.2;19.92;21.96;17.24;21.9;20.85;21.62;18.96;24.66;19.87;22.38;15.75;22.18;23.82;25.86;31.39;23.57;20.08;25.93;28.35;30.21;19.84;20.06;23.36;21.66;20.86;23.93;22.11;21.29;20.94;24.34;18.72;22.16;31.56;21.23;18.94;19.7;19.4;29.29;27.95;33.63;27.21;34.14;45.5;27.55;18.26;16.32;18.3;20.83;18.81;22.56;29.26;17.87;20.74;24.27;12.42;19.21;21.92;18.68;29.8;25.83;33.91;36.6;28.18;30.21;27.0;22.86;30.17;28.59;22.53;27.03;25.28;25.4;26.62;18.45;17.82;17.08;20.42;20.3;24.52;16.33;23.0;16.98;17.34;20.83;26.06;27.15;28.03;20.51;14.41;14.73;18.56;7.88;10.3;11.15;11.58;15.39;14.49;28.58;20.72;17.94;21.72;22.74;24.79;24.06;25.49;30.23;32.11;21.54;26.32;24.26;28.05;28.64;24.88;19.07;28.85;31.93;14.35;18.87;19.08;12.5;33.18;20.9;21.18;23.16;15.53;12.58;32.85;22.04;16.28;19.59;22.7;15.04;23.72;37.68;30.89;34.28;13.5;14.49;18.74;16.61;15.04;16.54;19.94;15.87;19.01;30.13;26.45;25.9;21.85;21.18;27.73;16.73;19.09;16.36;21.91;23.12;32.48;28.53;23.52;22.26;17.43;23.48;37.65;32.8;21.23;23.29;21.57;31.12;32.9;27.81;28.58;21.06;18.96;21.77;22.41;20.97;28.85;11.35;24.71;20.56;13.14;27.67;19.36;21.46;17.31;11.15;19.32;20.06;24.58;29.51;21.32;25.1;36.95;42.86;30.1;20.8;24.74;30.88;30.78;18.27;12.8;16.82;19.2;19.7;16.02;28.49;30.58;28.38;20.65;23.56;32.42;51.74;21.15;22.43;21.47;34.81;27.97;17.92;11.6;13.14;29.88;30.09;34.55;33.16;26.38;28.41;24.26;21.19;22.14;19.13;25.24;30.12;36.01;31.32;33.53;34.66;29.44;31.86;37.88;32.04;27.74;21.28;24.98;22.97;29.58;26.71;29.15;23.98;21.43;27.55;27.6;31.79;22.93;15.91;24.81;18.38;18.0;30.13;32.88;31.18;21.69;15.41;22.42;23.98;20.01;20.17;20.36;23.64;26.59;27.87;59.29;50.64;57.39;15.87;13.69;20.76;24.24;16.66;21.14;37.46;22.62;23.84;19.61;22.69;22.66;16.51;11.37;13.23;14.11;34.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;9;5;10;9;10 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;8;4;9;8;9 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7XBA_A:TYR.41-.;7XBA_A:PHE.42-.;7XBA_A:VAL.44-B;7XBA_A:GLY.46-.;7XBA_A:ARG.47-.;7XBA_A:CYS.48-.;7XBA_A:LEU.51-.;7XBA_A:TRP.72-.;7XBA_A:LYS.78-.;7XBA_A:CYS.81-.;7XBA_A:TYR.83-.;7XBA_A:GLY.84-.;7XBA_A:GLN.85-.;7XBA_A:LEU.86-.;7XBA_A:PRO.87-.;7XBA_A:LYS.88-.;7XBA_A:TYR.97-.;7XBA_A:GLN.98-.;7XBA_A:SER.99-.;7XBA_A:ASN.100-.;7XBA_A:THR.101-.;7XBA_A:ILE.102-.;7XBA_A:GLU.131-.;7XBA_A:ARG.134-.;7XBA_A:CYS.135-.;7XBA_A:ILE.138-.;7XBA_A:TYR.142-.;7XBA_A:ASN.238-.;7XBA_A:GLY.239-.;7XBA_A:ASN.240-.;7XBA_B:ASP.128-.;7XBA_B:GLY.129-.;7XBA_B:GLU.131-.;7XBA_B:ASP.132-.;7XBA_B:LYS.136-. 7.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 True 23.99;29.57;31.29;34.95;27.83;30.62;34.14;37.34;45.38;38.73;44.44;41.45;31.82;33.57;49.58;43.0;31.14;41.74;41.33;30.7 23.989999771118164;29.56999969482422;31.290000915527344;34.95000076293945;27.829999923706055;30.6200008392334;34.13999938964844;37.34000015258789;45.380001068115234;38.72999954223633;44.44000244140625;41.45000076293945;31.81999969482422;33.56999969482422;50.099998474121094;43.0;31.14000129699707;41.7400016784668;41.32999801635742;30.700000762939453 27.549999237060547;24.844999313354492;24.844999313354492;24.125;23.5;27.73000144958496;25.489999771118164;27.1200008392334;28.744999885559082;27.1200008392334;27.030000686645508;27.0;25.399999618530273;25.674999237060547;26.125;26.125;25.93000030517578;26.125;27.0;25.65999984741211 False 20.0 20.0 0.0 0.1946732997894287 0.6585972309112549 2.83 0.248 0.179 4.23 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.6 0.24 3369.0 1.549234541677858 26.997980326752973 25.34499931335449 2.83 2.8 ? 7XBA True 0.069 False False 7XBA_GSH_C 7xba 2022-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE/INHIBITOR 2.83 7xba__1__1.A__1.C 7xba 1 artifact 20 10 1.A A 1 243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 243;243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C A 2 7xba__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 24.77175;-19.2307;-11.264500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 10 1.A_72_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_86_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_47_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 243;243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A_98_63;1.A_99_64;1.A_47_12;1.A_86_51;1.A_72_37;1.A_85_50;1.A_78_43 1.A_41_6;1.A_42_7;1.A_44_9;1.A_47_12;1.A_72_37;1.A_78_43;1.A_83_48;1.A_84_49;1.A_85_50;1.A_86_51;1.A_87_52;1.A_97_62;1.A_98_63;1.A_99_64;1.A_100_65;1.A_131_96;1.A_142_107;1.A_239_204;1.B_128_93;1.B_132_97 3.0 0.31 18.0 0.84 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['64.85', '66.09', '56.62'] ['37.39', '7.29', '6.10'] ['1.15', '38.89', '43.84'] ['4.90', '0.00', '0.00'] ['156.74', '-131.24', '113.99'] ['C2,CA2,N2'] ['3342'] ['111.16'] ['2.72'] ['0.03'] ['-2.65'] ['103.95'] Fail GSH -1851802 119 7XBA__C__GSH__A 0.911 0.152 36.16 1.0 20.0 1.0 A 301.0 C 2.0 . A True 0.14;0.151;0.152;0.147;0.165;0.178;0.184;0.169;0.151;0.089;0.103;0.144;0.161;0.149;0.12;0.162;0.133;0.184;0.233;0.21;0.217;0.209;0.186;0.128;0.1;0.166;0.196;0.117;0.115;0.124;0.193;0.169;0.21;0.16;0.151 -0.765;-0.692;-0.629;-0.309;-0.648;0.293;-0.377;-0.347;-0.93;-1.11;-1.248;-0.344;-0.597;-0.802;-0.816;-0.819;-0.856;-0.323;0.74;0.265;0.453;-0.037;-0.424;-1.04;-0.937;-0.564;-0.033;-0.957;-0.684;-0.865;0.01;-0.052;-0.161;-0.4;-0.93 0.979;0.966;0.972;0.973;0.969;0.98;0.975;0.961;0.958;0.979;0.981;0.985;0.972;0.977;0.987;0.959;0.955;0.971;0.963;0.95;0.962;0.971;0.946;0.975;0.959;0.974;0.958;0.966;0.979;0.964;0.952;0.968;0.937;0.953;0.963 1.0;1.0;0.33999999999999997;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.2;19.92;21.96;17.24;21.9;20.85;21.62;18.96;24.66;19.87;22.38;15.75;22.18;23.82;25.86;31.39;23.57;20.08;25.93;28.35;30.21;19.84;20.06;23.35;21.75;20.73;23.8;22.18;21.73;21.18;24.34;18.72;22.16;31.56;21.23;18.94;19.7;19.4;29.29;27.95;33.63;27.21;34.14;45.5;27.55;18.26;16.32;18.3;20.83;18.81;22.56;29.26;17.87;20.74;24.27;12.42;19.21;21.92;18.68;29.8;25.83;33.91;36.6;28.18;30.21;27.0;22.86;30.17;28.59;22.53;27.03;25.28;25.4;26.62;18.45;17.82;17.08;20.42;20.3;24.52;16.33;23.0;16.98;17.34;20.83;26.06;27.15;28.03;20.51;14.41;14.73;18.56;7.88;10.3;11.15;11.58;15.39;14.49;28.58;20.72;17.94;21.72;22.74;24.79;24.06;25.49;30.23;32.11;21.54;26.32;24.26;28.05;28.64;24.88;19.07;28.85;31.93;14.35;18.87;19.08;12.5;33.18;20.9;21.18;23.16;15.53;12.58;32.85;22.04;16.28;19.59;22.7;15.04;23.72;37.68;30.89;34.28;13.5;14.49;18.74;16.61;15.04;16.54;19.94;15.87;19.01;30.13;26.45;25.9;21.85;21.18;27.73;16.73;19.09;16.36;21.91;23.12;32.48;28.53;23.52;22.26;17.43;23.48;37.65;32.8;21.23;23.29;21.57;31.12;32.9;27.81;28.58;21.06;18.96;21.77;22.41;20.97;28.85;11.35;24.71;20.56;13.14;27.67;19.36;21.46;17.31;11.15;19.32;20.06;24.58;29.51;21.32;25.1;36.95;42.86;30.1;20.8;24.74;30.88;30.78;18.27;12.8;16.82;19.2;19.7;16.02;28.49;30.58;28.38;20.65;23.56;32.42;51.74;21.15;22.43;21.47;34.81;27.97;17.92;11.6;13.14;29.88;30.09;34.55;33.16;26.38;28.41;24.26;21.19;22.14;19.13;25.24;30.12;36.01;31.32;33.53;34.66;29.44;31.86;37.88;32.04;27.74;21.28;24.98;22.97;29.58;26.71;29.15;23.98;21.43;27.55;27.6;31.79;22.93;15.91;24.81;18.38;18.0;30.13;32.88;31.18;21.69;15.41;22.42;23.98;20.01;20.17;20.36;23.64;26.59;27.87;59.29;50.64;57.39;15.87;13.69;20.76;24.24;16.66;21.14;37.46;22.62;23.84;19.61;22.69;22.66;16.51;11.37;13.23;14.11;34.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;9;5;9;9;5;10;9;10 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;8;4;9;8;9 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;8;4;8;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7XBA_A:TYR.41-.;7XBA_A:PHE.42-.;7XBA_A:VAL.44-A;7XBA_A:GLY.46-.;7XBA_A:ARG.47-.;7XBA_A:CYS.48-.;7XBA_A:LEU.51-.;7XBA_A:TRP.72-.;7XBA_A:LYS.78-.;7XBA_A:CYS.81-.;7XBA_A:TYR.83-.;7XBA_A:GLY.84-.;7XBA_A:GLN.85-.;7XBA_A:LEU.86-.;7XBA_A:PRO.87-.;7XBA_A:LYS.88-.;7XBA_A:TYR.97-.;7XBA_A:GLN.98-.;7XBA_A:SER.99-.;7XBA_A:ASN.100-.;7XBA_A:THR.101-.;7XBA_A:ILE.102-.;7XBA_A:GLU.131-.;7XBA_A:ARG.134-.;7XBA_A:CYS.135-.;7XBA_A:ILE.138-.;7XBA_A:TYR.142-.;7XBA_A:ASN.238-.;7XBA_A:GLY.239-.;7XBA_A:ASN.240-.;7XBA_B:ASP.128-.;7XBA_B:GLY.129-.;7XBA_B:GLU.131-.;7XBA_B:ASP.132-.;7XBA_B:LYS.136-. 7.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 23.99;29.57;31.29;34.95;27.83;30.62;34.14;37.34;45.38;38.73;44.44;41.45;31.82;33.57;50.1;43.0;31.14;41.74;41.33;30.7 23.989999771118164;29.56999969482422;31.290000915527344;34.95000076293945;27.829999923706055;30.6200008392334;34.13999938964844;37.34000015258789;45.380001068115234;38.72999954223633;44.44000244140625;41.45000076293945;31.81999969482422;33.56999969482422;50.099998474121094;43.0;31.14000129699707;41.7400016784668;41.32999801635742;30.700000762939453 27.549999237060547;24.844999313354492;24.844999313354492;24.125;23.5;27.73000144958496;25.489999771118164;27.1200008392334;28.744999885559082;27.1200008392334;27.030000686645508;27.0;25.399999618530273;25.674999237060547;26.125;26.125;25.93000030517578;26.125;27.0;25.65999984741211 False 20.0 20.0 0.0 0.196404218673706 0.6585972309112549 2.83 0.248 0.179 4.23 0.97 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.6 0.24 3369.0 1.549234541677858 26.997980326752973 25.34499931335449 2.83 2.8 ? 7XBA True 0.069 False False 7XBA_GSH_C 7xba 2022-03-21 dimeric X-RAY DIFFRACTION TRANSFERASE/INHIBITOR 2.83 7xba__1__1.A__1.C 7xba 1 artifact 20 10 1.A A 1 243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 243;243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C A 2 7xba__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 24.77175;-19.2307;-11.264500000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 10 1.A_72_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_86_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_98_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_85_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_47_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 243;243 SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;SCOP2B__8036511,SCOP2B__8036512,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A_98_63;1.A_99_64;1.A_47_12;1.A_86_51;1.A_72_37;1.A_85_50;1.A_78_43 1.A_41_6;1.A_42_7;1.A_44_9;1.A_47_12;1.A_72_37;1.A_78_43;1.A_83_48;1.A_84_49;1.A_85_50;1.A_86_51;1.A_87_52;1.A_97_62;1.A_98_63;1.A_99_64;1.A_100_65;1.A_131_96;1.A_142_107;1.A_239_204;1.B_128_93;1.B_132_97 3.0 0.32 18.0 0.86 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['367', '117', '116'] ['64.85', '66.70', '56.33'] ['37.39', '7.39', '6.30'] ['1.15', '38.25', '43.20'] ['4.90', '0.00', '0.00'] ['156.74', '-131.89', '113.35'] ['C2,CA2,N2'] ['3342'] ['111.16'] ['2.72'] ['0.03'] ['-2.65'] ['103.95'] Fail GSH -1860109 175 4MA4__E__GSH 0.777 0.459 54.06 1.0 20.0 1.0 A 604.0 E 5.0 . True 0.105;0.152;0.177;0.108;0.204;0.111;0.094;0.139;0.188;0.308;0.147;0.123;0.271 -0.51;-0.152;0.091;-0.784;1.095;-0.393;-0.913;-0.101;0.63;1.749;0.606;-0.34;1.557 0.984;0.959;0.871;0.972;0.916;0.961;0.983;0.947;0.885;0.868;0.948;0.954;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.46;42.9;40.52;41.52;38.29;36.85;36.4;43.29;45.43;43.63;46.64;43.49;47.7;48.78;60.31;64.54;62.35;58.23;44.38;46.49;44.18;46.33;50.61;60.27;70.92;74.29;72.66;43.03;43.19;40.02;42.66;39.71;43.22;45.33;45.28;47.04;36.04;43.05;40.71;52.01;51.15;46.88;54.73;68.03;81.16;75.86;77.28;85.37;45.05;40.29;42.18;44.41;39.25;50.48;44.4;41.91;40.72;41.06;40.12;39.48;43.67;46.1;49.35;49.85;55.52;55.04;52.37;60.19;67.57;75.63;60.79;65.06;65.13;69.36;81.12;65.44;69.33;67.3;73.03;64.82;65.17;63.98;56.33;70.96;84.23;80.12;87.64;93.35;59.18;53.92;55.1;52.65;58.32;71.34;48.49;49.37;55.16;45.9;48.47;48.35;45.78;44.84;53.52;53.42;54.08;54.86;61.57;79.67;93.95;100.62;99.01;102.97;95.95 [False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;. 8;12;10;12;11;7;10;9;9;10;7;9;12 7;11;9;11;10;6;9;8;8;9;6;8;11 7;11;9;11;10;6;9;8;8;9;6;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True 4MA4_A:THR.130-.;4MA4_A:ARG.131-.;4MA4_A:GLU.132-.;4MA4_A:ARG.133-.;4MA4_A:HIS.135-.;4MA4_A:SER.197-.;4MA4_A:GLN.199-.;4MA4_A:ASP.202-.;4MA4_A:ASP.204-.;4MA4_A:LYS.205-.;4MA4_A:CYS.206-.;4MA4_A:ASP.207-.;4MA4_A:ARG.208-. 0.0 0.0 0.0 0.0 0.0 False False E . 5.0 20.0 20.0 0.0 False 62.52;53.51;58.97;56.56;59.13;49.93;47.05;63.81;59.49;54.99;51.27;55.65;54.6;44.11;54.75;56.0;44.26;56.79;46.69;51.09 62.52000045776367;53.5099983215332;58.970001220703125;56.560001373291016;59.12999725341797;49.93000030517578;47.04999923706055;63.80999755859375;59.4900016784668;54.9900016784668;51.27000045776367;55.64999771118164;54.599998474121094;44.1099967956543;54.75;56.0;44.26000213623047;56.790000915527344;46.689998626708984;51.09000015258789 57.510000228881836;58.970001220703125;59.84000015258789;60.24999809265137;60.30999755859375;58.22999954223633;58.22999954223633;55.64999771118164;54.75;55.64999771118164;54.75;51.959999084472656;51.959999084472656;55.64999771118164;56.32999801635742;50.26999855041504;50.6099967956543;47.279998779296875;47.279998779296875;47.099998474121094 False 20.0 20.0 0.0 0.2178759574890136 2.078612804412842 2.23 0.24 0.2 11.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.41 4.73 3880.0 2.2046394934718863 45.90161932014272 41.85499954223633 2.23 2.2 ? 4MA4 True 0.0399999999999999 False False 4MA4_GSH_E 4ma4 2013-08-15 dimeric X-RAY DIFFRACTION HYDROLASE, Transferase 6.0 2.23 4ma4__1__1.A__1.E 4ma4 1 artifact 7 5 1.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 1.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 1.E A 5 4ma4__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 16.047199999999997;56.78000000000001;6.4540999999999995 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 7 5 1.A_131_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_131_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_199_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_205_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 1.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 1.H A 7 1.A_199_188;1.A_132_121;1.A_131_120;1.A_205_194 1.A_131_120;1.A_132_121;1.A_199_188;1.A_202_191;1.A_205_194;1.A_206_195;1.A_207_196 15.0 2.0 12.0 3.77 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '928', '1831', '3406', '3314', '116', '348'] ['84.23', '53.62', '19.06', '15.88', '48.57', '47.62', '76.65', '43.91'] ['44.45', '12.72', '6.86', '7.64', '22.11', '23.69', '38.45', '20.14'] ['31.37', '28.87', '1.33', '0.05', '0.48', '0.06', '6.53', '0.15'] ['0.00', '0.00', '2.91', '3.88', '2.35', '3.32', '2.59', '4.31'] ['-9.10', '-127.43', '-154.84', '21.37', '-113.72', '65.62', '158.69', '-147.05'] ['CA1,N1', 'OE1,CD1', 'C2,N3', 'CB2,SG2', 'CA3,N3'] ['21', '10000', '1637', '136', '4520'] ['1.47', '1.23', '1.33', '1.81', '1.46'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.02', '0.00'] ['2.69', '2.51', '2.02', '3.50', '2.96'] ['1.53', '1.28', '1.38', '1.88', '1.51'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,N2,CD1', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['29', '372', '2669', '746', '85', '3515', '34'] ['113.84', '113.04', '122.02', '121.65', '109.76', '120.45', '114.19'] ['2.33', '2.23', '1.83', '2.57', '2.06', '2.10', '1.12'] ['1.99', '3.29', '0.01', '0.20', '0.65', '0.09', '9.96'] ['-2.61', '-5.28', '-2.41', '-2.98', '2.41', '-3.45', '-11.62'] ['107.75', '101.24', '117.60', '113.99', '114.73', '113.19', '101.13'] ['C1', 'CD1', 'CD1', 'O11', 'O11', 'O11', 'O11', 'SG2', 'SG2', 'SG2', 'N1', 'N1', 'HN12'] ['2.23', '2.22', '2.74', '1.33', '2.14', '2.51', '2.15', '2.67', '2.25', '2.73', '2.73', '2.74', '2.22'] ['0.65', '0.52', '0.51', '1.26', '0.95', '0.57', '0.46', '0.83', '0.77', '0.61', '0.61', '0.51', '0.52'] ['27', '48', '51', '0', '4', '42', '61', '13', '17', '35', '35', '51', '48'] yes 0.0 10.0 Fail GSH -1860113 179 4MA4__E__GSH 0.777 0.459 54.06 1.0 20.0 1.0 A 604.0 E 5.0 . True 0.105;0.152;0.177;0.108;0.204;0.111;0.094;0.139;0.188;0.308;0.147;0.123;0.271 -0.51;-0.152;0.091;-0.784;1.095;-0.393;-0.913;-0.101;0.63;1.749;0.606;-0.34;1.557 0.984;0.959;0.871;0.972;0.916;0.961;0.983;0.947;0.885;0.868;0.948;0.954;0.886 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 40.46;42.9;40.52;41.52;38.29;36.85;36.4;43.29;45.43;43.63;46.64;43.49;47.7;48.78;60.31;64.54;62.35;58.23;44.38;46.49;44.18;46.33;50.61;60.27;70.92;74.29;72.66;43.03;43.19;40.02;42.66;39.71;43.22;45.33;45.28;47.04;36.04;43.05;40.71;52.01;51.15;46.88;54.73;68.03;81.16;75.86;77.28;85.37;45.05;40.29;42.18;44.41;39.25;50.48;44.4;41.91;40.72;41.06;40.12;39.48;43.67;46.1;49.35;49.85;55.52;55.04;52.37;60.19;67.57;75.63;60.79;65.06;65.13;69.36;81.12;65.44;69.33;67.3;73.03;64.82;65.17;63.98;56.33;70.96;84.23;80.12;87.64;93.35;59.18;53.92;55.1;52.65;58.32;71.34;48.49;49.37;55.16;45.9;48.47;48.35;45.78;44.84;53.52;53.42;54.08;54.86;61.57;79.67;93.95;100.62;99.01;102.97;95.95 [False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;. 8;12;10;12;11;7;10;9;9;10;7;9;12 7;11;9;11;10;6;9;8;8;9;6;8;11 7;11;9;11;10;6;9;8;8;9;6;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True 4MA4_A:THR.130-.;4MA4_A:ARG.131-.;4MA4_A:GLU.132-.;4MA4_A:ARG.133-.;4MA4_A:HIS.135-.;4MA4_A:SER.197-.;4MA4_A:GLN.199-.;4MA4_A:ASP.202-.;4MA4_A:ASP.204-.;4MA4_A:LYS.205-.;4MA4_A:CYS.206-.;4MA4_A:ASP.207-.;4MA4_A:ARG.208-. 0.0 0.0 0.0 0.0 0.0 False False E . 5.0 20.0 20.0 0.0 False 62.52;53.51;58.97;56.56;59.13;49.93;47.05;63.81;59.49;54.99;51.27;55.65;54.6;44.11;54.75;56.0;44.26;56.79;46.69;51.09 62.52000045776367;53.5099983215332;58.970001220703125;56.560001373291016;59.12999725341797;49.93000030517578;47.04999923706055;63.80999755859375;59.4900016784668;54.9900016784668;51.27000045776367;55.64999771118164;54.599998474121094;44.1099967956543;54.75;56.0;44.26000213623047;56.790000915527344;46.689998626708984;51.09000015258789 57.510000228881836;58.970001220703125;59.84000015258789;60.24999809265137;60.30999755859375;58.22999954223633;58.22999954223633;55.64999771118164;54.75;55.64999771118164;54.75;51.959999084472656;51.959999084472656;55.64999771118164;56.32999801635742;50.26999855041504;50.6099967956543;47.279998779296875;47.279998779296875;47.099998474121094 False 20.0 20.0 0.0 0.2178759574890136 2.078612804412842 2.23 0.24 0.2 11.5 0.91 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.41 4.73 3880.0 2.2046394934718863 45.90161932014272 41.85499954223633 2.23 2.2 ? 4MA4 True 0.0399999999999999 False False 4MA4_GSH_E 4ma4 2013-08-15 dimeric X-RAY DIFFRACTION HYDROLASE, Transferase 6.0 2.23 4ma4__1__2.A__2.E 4ma4 1 artifact 7 5 2.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 2.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 2.E A 5 4ma4__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 10.1046;46.48729999999999;36.9799 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 7 5 2.A_131_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_131_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_199_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_132_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_205_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 2.A A 1 520 CATH__3.40.50.300,CATH__3.40.50.1240,SCOP2B__8056336,SCOP2B__8056338,Pfam__PF00300,Pfam__PF01591,UniProt__Q16875-2,UniProt__Q16875-3,UniProt__Q16875-4,UniProt__Q16875-1,UniProt__Q16875 2.H A 7 2.A_199_188;2.A_132_121;2.A_131_120;2.A_205_194 2.A_131_120;2.A_132_121;2.A_199_188;2.A_202_191;2.A_205_194;2.A_206_195;2.A_207_196 15.0 2.0 12.0 3.77 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '928', '1831', '3406', '3314', '116', '348'] ['84.23', '53.62', '19.06', '15.88', '48.57', '47.62', '76.65', '43.91'] ['44.45', '12.72', '6.86', '7.64', '22.11', '23.69', '38.45', '20.14'] ['31.37', '28.87', '1.33', '0.05', '0.48', '0.06', '6.53', '0.15'] ['0.00', '0.00', '2.91', '3.88', '2.35', '3.32', '2.59', '4.31'] ['-9.10', '-127.43', '-154.84', '21.37', '-113.72', '65.62', '158.69', '-147.05'] ['CA1,N1', 'OE1,CD1', 'C2,N3', 'CB2,SG2', 'CA3,N3'] ['21', '10000', '1637', '136', '4520'] ['1.47', '1.23', '1.33', '1.81', '1.46'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.02', '0.00'] ['2.69', '2.51', '2.02', '3.50', '2.96'] ['1.53', '1.28', '1.38', '1.88', '1.51'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,N2,CD1', 'CB2,CA2,C2', 'O2,C2,CA2', 'CA2,CB2,SG2'] ['29', '372', '2669', '746', '85', '3515', '34'] ['113.84', '113.04', '122.02', '121.65', '109.76', '120.45', '114.19'] ['2.33', '2.23', '1.83', '2.57', '2.06', '2.10', '1.12'] ['1.99', '3.29', '0.01', '0.20', '0.65', '0.09', '9.96'] ['-2.61', '-5.28', '-2.41', '-2.98', '2.41', '-3.45', '-11.62'] ['107.75', '101.24', '117.60', '113.99', '114.73', '113.19', '101.13'] ['C1', 'CD1', 'CD1', 'O11', 'O11', 'O11', 'O11', 'SG2', 'SG2', 'SG2', 'N1', 'N1', 'HN12'] ['2.23', '2.22', '2.74', '1.33', '2.14', '2.51', '2.15', '2.67', '2.25', '2.73', '2.73', '2.74', '2.22'] ['0.65', '0.52', '0.51', '1.26', '0.95', '0.57', '0.46', '0.83', '0.77', '0.61', '0.61', '0.51', '0.52'] ['27', '48', '51', '0', '4', '42', '61', '13', '17', '35', '35', '51', '48'] yes 0.0 10.0 Fail GSH -1861647 99 6HJS__C__GSH 0.921 0.107 21.08 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.09;0.083;0.121;0.1;0.086;0.09;0.095;0.07;0.09;0.117;0.08;0.106;0.198;0.131;0.221;0.148;0.082;0.136;0.103;0.078;0.101;0.113;0.092;0.082;0.072;0.13;0.089;0.109;0.123;0.12;0.091;0.102;0.09;0.074;0.146;0.118;0.115;0.218 -0.039;-0.144;-0.144;0.075;0.155;-0.071;0.132;-0.437;-0.397;0.02;-0.212;0.235;1.552;0.882;2.4;0.841;-0.754;1.282;0.037;-0.257;0.092;-0.269;-0.052;-0.234;-0.392;0.914;-0.564;0.246;0.673;0.679;-0.165;0.36;-0.008;-0.696;0.502;-0.137;0.362;nan 0.933;0.949;0.912;0.93;0.954;0.936;0.943;0.953;0.929;0.885;0.954;0.902;0.829;0.841;0.827;0.872;0.915;0.841;0.922;0.951;0.884;0.909;0.947;0.941;0.957;0.887;0.972;0.956;0.954;0.937;0.939;0.919;0.923;0.96;0.887;0.958;0.934;0.842 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.72;16.74;20.03;20.48;16.07;16.2;18.81;15.87;18.36;17.65;18.92;18.91;18.64;19.49;17.17;18.54;20.83;22.73;27.53;27.59;33.44;15.81;15.42;16.17;16.26;16.08;19.86;21.1;22.06;17.29;15.77;15.12;15.74;15.59;17.35;17.37;13.75;15.41;13.33;11.79;13.37;15.9;15.38;14.64;12.03;12.45;14.01;16.08;14.15;15.92;17.62;15.97;17.2;15.29;13.99;13.46;13.07;18.42;12.37;12.62;12.86;14.93;11.6;14.72;15.82;14.27;14.34;11.96;12.92;14.82;14.86;11.49;10.38;11.65;13.57;10.24;11.53;11.38;12.07;12.88;13.38;14.16;12.83;22.77;21.34;25.21;24.22;20.54;21.68;24.27;23.25;26.92;26.87;30.56;28.27;32.36;35.85;32.93;37.57;28.21;30.78;31.96;29.19;30.5;26.77;23.0;26.13;32.09;32.55;34.5;34.11;33.61;45.29;28.24;31.67;29.97;31.42;32.27;30.9;31.96;32.58;29.71;29.71;26.97;28.57;29.34;26.89;31.27;30.61;29.04;21.73;25.57;22.89;23.15;22.75;23.06;22.25;20.78;21.59;22.6;23.85;20.29;20.96;18.98;20.82;19.74;17.9;19.77;19.98;20.09;18.59;17.34;20.49;19.52;19.12;19.72;21.51;22.88;22.48;25.85;27.89;17.01;17.37;16.79;17.17;19.29;19.3;23.7;24.13;33.03;16.71;16.35;16.18;15.64;18.18;20.28;17.64;15.05;12.98;16.79;16.08;12.24;13.21;12.83;13.3;15.5;14.17;15.57;18.01;16.19;14.28;15.83;14.67;15.84;15.8;13.05;12.0;11.27;14.66;13.01;12.32;13.1;18.09;11.68;10.82;12.22;11.89;12.45;12.56;11.39;12.13;11.57;12.75;11.79;9.87;13.14;11.31;10.59;11.05;11.62;12.09;11.57;13.89;13.83;12.14;12.25;10.97;12.35;13.17;12.9;14.03;16.03;14.28;15.71;16.78;15.87;14.33;16.97;20.96;17.0;22.25;20.07;23.0;22.33;13.76;14.02;13.39;15.87;12.39;14.01;13.21;12.56;13.82;14.4;12.37;13.89;12.79;14.8;15.32;15.67;14.0;14.48;15.8;16.6;17.9;16.25;19.65;16.42;17.62;19.93;19.27;20.64;23.14;25.62;32.86;36.17;37.91;10.3;11.85;13.52;12.25;12.63;10.34;13.14;14.36;15.42;10.44;10.82;14.67;14.01;14.77;19.36;34.89;30.9;35.52;30.11;30.09;32.98;31.27;29.89;33.47;33.4;34.4;40.19;35.08;50.45;39.47 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;10;9;7;8;12;6;10;12;6;9;9;9;7;9;10;13;9;6;7;10;8;8;6;6;10;7;9;8;9;13;12;12;12;10;7;15 7;5;9;8;6;7;11;5;9;11;5;8;8;8;6;8;9;12;8;5;6;9;7;7;5;5;9;6;8;7;8;12;11;11;11;9;6;15 7;5;9;8;6;7;11;5;9;11;5;8;8;8;6;8;9;12;8;5;6;9;7;7;5;5;9;6;8;7;8;12;11;11;11;9;6;15 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6HJS_A:THR.9-.;6HJS_A:ALA.10-.;6HJS_A:LYS.11-.;6HJS_A:ILE.12-.;6HJS_A:CYS.13-.;6HJS_A:PRO.14-.;6HJS_A:PHE.15-.;6HJS_A:ALA.16-.;6HJS_A:GLN.17-.;6HJS_A:ARG.18-.;6HJS_A:ALA.19-.;6HJS_A:ILE.35-.;6HJS_A:ASP.36-.;6HJS_A:LEU.37-.;6HJS_A:SER.38-.;6HJS_A:ASN.39-.;6HJS_A:LYS.40-.;6HJS_A:TYR.44-.;6HJS_A:ASN.49-.;6HJS_A:ALA.51-.;6HJS_A:SER.52-.;6HJS_A:LYS.53-.;6HJS_A:VAL.54-.;6HJS_A:PRO.55-.;6HJS_A:ALA.56-.;6HJS_A:ALA.77-.;6HJS_A:GLU.78-.;6HJS_A:SER.79-.;6HJS_A:LEU.80-.;6HJS_A:VAL.81-.;6HJS_A:LEU.82-.;6HJS_A:TYR.122-.;6HJS_A:PHE.165-.;6HJS_A:ARG.168-.;6HJS_A:ARG.229-.;6HJS_B:GLU.111-.;6HJS_B:SER.115-.;6HJS_D:EPE..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 15.75;16.28;15.25;12.86;13.47;15.56;16.31;19.53;21.36;15.67;20.51;21.28;20.41;20.04;18.87;22.28;25.5;35.62;37.73;37.23 15.75;16.280000686645508;15.25;12.860000610351562;13.469999313354492;15.5600004196167;16.309999465942383;19.530000686645508;21.35999870300293;15.670000076293945;20.510000228881836;21.280000686645508;20.40999984741211;20.040000915527344;18.869998931884766;22.280000686645508;25.5;35.619998931884766;37.72999954223633;37.22999954223633 15.670000076293945;15.829999923706055;15.050000190734863;14.279999732971191;15.25;16.309999465942383;16.484999656677246;17.170000076293945;17.494999885559082;17.369998931884766;18.644999504089355;20.5;20.230000495910645;18.35999870300293;17.35999870300293;22.679999351501465;22.380000114440918;24.885000228881836;26.450000762939453;27.389999389648438 False 20.0 20.0 0.0 0.2155811786651611 0.713097095489502 1.61 0.21 0.19 0.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 1.27 4197.0 0.6839393093972791 17.585611229088297 16.030000686645508 1.612 1.61 ? 6HJS True 0.0199999999999999 False True 6HJS_GSH_C 6hjs 2018-09-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.612 6hjs__1__1.A__1.C_1.D 6hjs 1 artifact 35 14 1.A A 1 242 Pfam__PF13417,UniProt__R7S6N2 1.A;1.B A;B 1;1 242;242 Pfam__PF13417,UniProt__R7S6N2;Pfam__PF13417,UniProt__R7S6N2 1.C;1.D A;A 2;3 6hjs__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -24.9647;-19.651000000000003;29.916100000000007 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:A:SG;CYS:B:SG;GSH:E:SG2;GSH:C:SG2 False True True 8 20 11 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_15_type:hydrophobic_contacts;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_40_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 242 Pfam__PF13417,UniProt__R7S6N2 1.A;1.B A;B 1;1 242;242 Pfam__PF13417,UniProt__R7S6N2;Pfam__PF13417,UniProt__R7S6N2 1.G;1.D;1.H A;A;B 4;3;4 1.A_18_16;1.A_78_76;1.A_15_13;1.A_52_50;1.A_40_38;1.A_54_52;1.A_79_77;1.A_80_78 1.A_10_8;1.A_12_10;1.A_13_11;1.A_14_12;1.A_15_13;1.A_16_14;1.A_18_16;1.A_37_35;1.A_40_38;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_77_75;1.A_78_76;1.A_79_77;1.A_80_78;1.A_229_227;1.B_111_109 14.0 2.21 12.0 1.88 15.0 ['C3,CA3,N3,C2'] ['348'] ['39.38'] ['15.47'] ['4.73'] ['3.74'] ['-137.65'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.19', '4.85'] ['1.45', '1.44'] ['C2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['3342', '34', '302', '54'] ['111.16', '114.19', '122.34', '110.43'] ['2.72', '1.12', '1.44', '1.93'] ['0.04', '1.40', '0.23', '1.83'] ['-3.06', '-4.01', '-3.28', '-2.36'] ['102.83', '109.69', '117.62', '105.87'] Pass GSH -1861649 101 6HJS__E__GSH 0.911 0.12 15.69 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.126;0.101;0.08;0.074;0.082;0.077;0.078;0.119;0.101;0.086;0.089;0.111;0.104;0.097;0.14;0.099;0.086;0.092;0.089;0.074;0.085;0.08;0.079;0.099;0.079;0.083;0.117;0.107;0.119;0.095;0.103;0.087;0.092;0.152 -0.019;0.092;-0.257;-0.347;-0.754;-0.54;-0.079;0.518;0.3;-0.077;-0.414;-0.08;0.182;-0.008;0.842;-0.488;-0.073;-0.159;-0.009;-0.427;-0.707;-0.366;-0.295;0.216;-0.234;-0.652;0.4;0.254;0.653;-0.06;0.388;-0.092;-0.396;nan 0.954;0.914;0.951;0.968;0.954;0.955;0.979;0.915;0.949;0.952;0.974;0.955;0.91;0.928;0.874;0.923;0.95;0.943;0.902;0.946;0.946;0.947;0.956;0.93;0.963;0.959;0.983;0.963;0.956;0.956;0.945;0.956;0.947;0.864 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.47;10.43;12.13;12.45;10.74;13.42;9.56;15.37;15.72;12.2;12.14;14.66;14.65;14.14;18.63;11.61;9.99;12.07;12.72;12.71;12.13;12.37;10.48;11.78;10.21;10.8;11.1;11.55;11.59;12.69;12.24;13.63;15.32;15.0;17.5;27.71;10.98;12.38;10.13;11.21;12.22;13.14;10.43;16.55;10.68;10.74;10.7;11.71;9.88;12.48;11.81;11.32;10.03;9.77;10.5;9.68;11.62;10.38;10.35;10.65;11.07;10.08;10.94;10.88;13.53;11.54;12.91;11.65;10.58;11.01;9.49;8.96;11.58;8.79;10.38;9.65;10.96;8.34;10.53;10.43;10.11;11.18;8.55;9.56;10.08;12.3;8.3;10.17;10.24;9.14;10.31;10.75;9.92;13.88;17.58;16.32;15.96;15.39;14.8;15.57;15.28;18.37;18.42;23.7;24.76;17.21;17.32;15.91;21.47;22.08;28.4;27.09;29.91;27.6;28.44;23.37;18.57;20.36;20.25;21.09;21.61;20.1;24.17;18.59;15.09;13.64;16.19;13.83;13.25;12.2;14.43;13.93;15.29;14.52;12.7;11.98;14.24;11.42;15.73;14.47;12.13;12.03;13.45;13.26;16.52;15.5;15.11;17.12;16.44;15.26;14.54;13.46;16.47;18.4;21.9;13.32;11.12;12.51;13.61;11.58;17.73;19.11;21.88;30.29;13.4;12.61;11.47;11.27;12.61;13.59;11.36;9.26;9.51;10.01;11.85;11.12;10.34;10.96;9.57;8.94;9.95;12.08;11.97;10.87;9.41;9.77;11.14;13.13;10.07;8.12;9.3;9.19;9.77;11.17;13.92;12.56;14.65;10.99;9.06;9.93;9.36;9.8;9.26;9.82;9.0;10.22;9.1;7.39;9.07;9.92;9.85;9.55;9.42;8.83;10.01;8.6;8.59;10.19;8.69;9.25;8.37;10.23;8.63;9.82;10.44;9.33;11.85;11.6;12.36;11.18;14.07;12.4;16.64;14.4;19.84;15.94;18.16;19.69;9.45;9.99;10.21;10.16;10.44;10.52;11.59;10.56;9.65;11.97;12.54;9.05;11.0;11.79;11.71;10.35;9.7;11.71;11.23;10.12;8.49;11.32;28.93;27.82;24.79;23.61;26.77;27.5;25.88;25.2;22.38;32.66;28.84;32.62;38.38;27.48;36.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;8;6;10;9;7;8;12;6;10;12;9;9;7;10;13;9;6;7;10;8;8;6;6;10;7;9;8;9;13;12;12;15 9;6;7;5;9;8;6;7;11;5;9;11;8;8;6;9;12;8;5;6;9;7;7;5;5;9;6;8;7;8;12;11;11;15 9;6;7;5;9;8;6;7;11;5;9;11;8;8;6;9;12;8;5;6;9;7;7;5;5;9;6;8;7;8;12;11;11;15 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6HJS_A:GLU.111-.;6HJS_A:SER.115-.;6HJS_B:THR.9-.;6HJS_B:ALA.10-.;6HJS_B:LYS.11-.;6HJS_B:ILE.12-.;6HJS_B:CYS.13-.;6HJS_B:PRO.14-.;6HJS_B:PHE.15-.;6HJS_B:ALA.16-.;6HJS_B:GLN.17-.;6HJS_B:ARG.18-.;6HJS_B:ILE.35-.;6HJS_B:LEU.37-.;6HJS_B:SER.38-.;6HJS_B:LYS.40-.;6HJS_B:TYR.44-.;6HJS_B:ASN.49-.;6HJS_B:ALA.51-.;6HJS_B:SER.52-.;6HJS_B:LYS.53-.;6HJS_B:VAL.54-.;6HJS_B:PRO.55-.;6HJS_B:ALA.56-.;6HJS_B:ALA.77-.;6HJS_B:GLU.78-.;6HJS_B:SER.79-.;6HJS_B:LEU.80-.;6HJS_B:VAL.81-.;6HJS_B:LEU.82-.;6HJS_B:TYR.122-.;6HJS_B:PHE.165-.;6HJS_B:ARG.168-.;6HJS_F:EPE..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 13.26;12.56;11.5;11.66;11.33;11.63;12.15;12.2;13.67;11.07;13.37;14.33;13.19;15.15;14.66;17.08;14.62;27.8;32.15;30.45 13.260000228881836;12.5600004196167;11.5;11.660000801086426;11.329999923706055;11.630000114440918;12.15000057220459;12.199999809265137;13.670000076293945;11.069999694824219;13.369999885559082;14.329999923706055;13.190000534057617;15.15000057220459;14.660000801086426;17.079999923706055;14.620000839233398;27.799999237060547;32.14999771118164;30.44999885559082 12.15000057220459;12.255000114440918;11.429999351501465;11.140000343322754;11.120000839233398;12.5600004196167;12.510000228881836;12.610000610351562;13.345000267028809;12.535000324249268;12.610000610351562;14.539999961853027;13.670000076293945;12.300000190734863;11.744999885559082;15.739999771118164;17.079999923706055;17.31999969482422;17.52500057220459;17.21000099182129 False 20.0 20.0 0.0 0.1901636123657226 0.713097095489502 1.61 0.21 0.19 0.54 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.86 1.27 4197.0 0.6839393093972791 17.585611229088297 16.030000686645508 1.612 1.61 ? 6HJS True 0.0199999999999999 False True 6HJS_GSH_E 6hjs 2018-09-04 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.612 6hjs__1__1.B__1.E_1.F 6hjs 1 artifact 35 17 1.B B 1 242 Pfam__PF13417,UniProt__R7S6N2 1.A;1.B A;B 1;1 242;242 Pfam__PF13417,UniProt__R7S6N2;Pfam__PF13417,UniProt__R7S6N2 1.E;1.F B;B 2;3 6hjs__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -10.8994;-20.16275;6.155399999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True CYS:A:SG;CYS:B:SG;GSH:E:SG2;GSH:C:SG2 False True True 8 19 14 1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_78_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_78_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_79_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_15_type:hydrophobic_contacts;1.B_40_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_40_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 242 Pfam__PF13417,UniProt__R7S6N2 1.A;1.B A;B 1;1 242;242 Pfam__PF13417,UniProt__R7S6N2;Pfam__PF13417,UniProt__R7S6N2 1.H;1.F B;B 4;3 1.B_80_78;1.B_53_51;1.B_79_77;1.B_15_13;1.B_18_16;1.B_54_52;1.B_78_76;1.B_40_38 1.A_111_109;1.B_10_8;1.B_12_10;1.B_13_11;1.B_14_12;1.B_15_13;1.B_16_14;1.B_18_16;1.B_37_35;1.B_40_38;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_55_53;1.B_77_75;1.B_78_76;1.B_79_77;1.B_80_78 14.0 2.28 12.0 1.5 15.0 ['C3,CA3,N3,C2'] ['348'] ['40.92'] ['16.86'] ['2.45'] ['3.16'] ['140.91'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['4.85', '-2.21', '5.36'] ['1.44', '1.19', '1.45'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '114.19', '122.34'] ['2.33', '1.12', '1.44'] ['0.74', '0.02', '0.16'] ['-2.07', '-2.74', '-2.59'] ['109.00', '111.11', '118.61'] Pass GSH -1864037 2 7SO8__S__GSH 0.95 0.128 23.64 1.0 20.0 1.0 B 301.0 S 2.0 . True 0.099;0.079;0.086;0.075;0.13;0.099;0.084;0.119;0.093;0.105;0.083;0.106;0.104;0.114;0.097;0.111;0.123;0.121;0.122;0.096;0.128;0.082;0.096;0.087;0.108;0.089;0.102;0.134;0.098;0.088;0.076;0.15;0.098;0.124;0.12;0.131;0.376 -0.415;-1.13;-0.844;-1.057;-0.059;-0.616;-0.879;-0.626;-0.667;-0.753;-0.755;-0.733;-0.975;-0.308;-0.901;-0.881;-0.251;-0.289;-0.147;-0.721;-0.33;-0.828;-0.723;-0.826;-0.711;-0.757;-1.001;0.062;-0.882;-0.808;-1.007;-0.266;-0.723;-0.176;-0.35;-0.039;nan 0.966;0.968;0.974;0.958;0.94;0.939;0.969;0.947;0.948;0.943;0.972;0.97;0.942;0.952;0.954;0.94;0.945;0.938;0.927;0.942;0.938;0.96;0.947;0.958;0.967;0.971;0.956;0.938;0.953;0.966;0.962;0.919;0.949;0.918;0.939;0.94;0.637 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.32;12.0;10.33;9.56;16.32;11.56;7.86;10.91;5.96;10.41;7.82;6.37;14.28;10.77;11.38;12.84;10.7;11.22;17.13;10.64;10.91;13.16;17.12;14.29;11.83;18.32;15.19;19.08;17.09;21.76;11.38;22.62;17.66;19.25;8.7;12.74;28.12;9.51;21.87;17.67;16.05;19.16;21.22;11.71;10.23;14.74;16.12;21.91;15.75;14.37;19.35;20.81;18.58;17.23;16.15;12.67;12.11;20.85;14.65;11.59;18.34;22.83;13.34;17.29;14.18;15.45;13.93;11.35;10.18;10.53;9.05;15.35;6.72;12.49;17.6;18.56;14.71;11.65;17.98;20.48;22.84;19.99;11.57;14.21;12.49;14.99;10.36;15.43;10.79;9.58;9.55;21.07;18.0;9.84;13.42;8.42;10.58;14.36;12.2;18.84;13.54;27.39;24.81;24.49;24.82;20.73;24.81;14.08;25.19;6.01;23.15;19.37;22.1;22.7;19.78;21.56;24.83;16.88;11.86;14.84;16.68;8.41;22.13;18.84;15.94;21.05;22.47;20.47;14.78;26.15;27.08;13.74;20.52;18.98;26.06;18.06;19.13;20.84;15.63;28.39;19.66;23.54;21.47;16.84;20.01;23.72;19.41;22.29;22.38;22.82;21.36;39.42;22.27;12.45;14.28;14.15;13.88;16.53;18.22;17.31;13.06;15.66;11.96;20.22;19.33;13.09;18.7;19.17;24.03;10.95;12.49;9.91;9.33;7.28;9.79;13.09;12.57;13.11;15.43;10.25;14.06;12.07;15.2;18.01;9.71;4.09;15.72;18.85;14.79;12.53;15.43;10.17;12.26;14.99;13.36;16.1;18.96;17.22;13.65;10.91;12.82;14.48;15.72;18.25;10.15;15.22;14.78;11.39;15.78;15.48;13.23;13.47;12.09;6.04;9.15;9.6;5.37;9.94;9.86;13.95;12.75;5.17;8.77;9.71;8.41;5.51;5.06;7.84;9.03;6.77;11.53;13.0;17.49;7.61;24.26;12.87;9.33;5.45;9.9;10.82;5.58;4.18;7.77;12.38;8.42;3.15;6.22;3.86;6.05;9.32;14.43;15.73;9.88;11.77;16.58;8.68;18.42;13.18;16.1;15.4;14.49;17.02;13.29;19.01;21.5;15.36;11.2;18.48;19.6;26.03;18.17;38.74;53.28;52.73;49.29;11.53;12.85;18.91;20.76;19.16;21.37;17.88;20.06;22.88;20.09;22.67;25.23;15.79;18.83;19.3;18.65;15.42;27.79;18.2;28.95;19.04;23.49;20.45;15.15;20.57;18.0;17.49;15.33;17.97;24.44;10.64;21.73;29.73;24.57;27.3;19.27;22.96;20.28;20.74;16.84;21.32;17.22;22.47;77.91;72.03;80.3;70.99;57.29;77.5;70.72;77.02;64.46;87.49;69.64;54.6;52.98;62.07;54.64;49.76;54.89;51.24;39.81;35.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;8;9;13;15;8;12;6;9;7;9;10;15;9;10;12;12;8;9;9;8;13;8;10;7;10;6;9;8;11;10;12;13;9;13;20 6;9;7;8;12;14;7;11;5;8;6;8;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12;20 6;9;7;8;12;14;7;11;5;8;6;8;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;7;10;9;11;12;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_A:CYS.102-.;7SO8_A:GLN.103-.;7SO8_A:THR.105-.;7SO8_A:ASP.106-.;7SO8_G:TYR.7-.;7SO8_G:TRP.8-.;7SO8_G:THR.10-.;7SO8_G:ARG.11-.;7SO8_G:ALA.12-.;7SO8_G:LEU.13-.;7SO8_G:CYS.14-.;7SO8_G:ILE.17-.;7SO8_G:LYS.43-.;7SO8_G:TRP.46-.;7SO8_G:LEU.47-.;7SO8_G:LYS.50-.;7SO8_G:PHE.51-.;7SO8_G:PHE.57-.;7SO8_G:PRO.58-.;7SO8_G:ASN.59-.;7SO8_G:LEU.60-.;7SO8_G:PRO.61-.;7SO8_G:TYR.62-.;7SO8_G:THR.71-.;7SO8_G:GLN.72-.;7SO8_G:SER.73-.;7SO8_G:LYS.74-.;7SO8_G:ALA.75-.;7SO8_G:ILE.76-.;7SO8_G:THR.105-.;7SO8_G:HIS.108-.;7SO8_G:GLU.109-.;7SO8_G:PHE.112-.;7SO8_G:TYR.116-.;7SO8_G:ASN.208-.;7SO8_G:TYR.210-.;7SO8_T:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 20.0 20.0 0.0 False 22.62;22.09;16.16;15.0;13.44;19.35;10.52;23.58;21.54;26.09;25.51;22.81;28.6;38.71;44.39;15.55;18.46;24.64;26.83;36.82 22.6200008392334;22.09000015258789;16.15999984741211;15.0;13.4399995803833;19.349998474121094;10.520000457763672;23.579999923706055;21.540000915527344;26.09000015258789;25.510000228881836;22.809999465942383;28.600000381469727;38.709999084472656;44.38999938964844;15.550000190734863;18.459999084472656;24.64000129699707;26.829999923706055;36.81999969482422 12.934999942779541;14.0600004196167;13.4399995803833;13.229999542236328;14.0600004196167;15.3149995803833;15.884999752044678;18.459999084472656;20.09000015258789;16.15999984741211;17.994999885559082;18.459999084472656;18.579999923706055;18.579999923706055;19.15999984741211;18.579999923706055;18.770000457763672;18.459999084472656;18.979999542236328;18.23000144958496 False 20.0 20.0 0.0 0.7405729293823242 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_S 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__1__1.A_1.G__1.S_1.T 7so8 1 artifact 40 18 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S;1.T B;B 2;2 7so8__1__1.S 1 S GSH SMALLMOLECULE cofactor 11 43.1334;7.466999999999999;77.73280000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 14 1.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.G_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.G_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.G_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.G_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.G_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_73_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.G_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.CA;1.T B;B 5;2 1.G_74_73;1.G_59_58;1.G_60_59;1.G_73_72;1.G_72_71;1.G_50_49;1.A_106_105 1.A_102_101;1.A_106_105;1.G_7_6;1.G_8_7;1.G_12_11;1.G_13_12;1.G_43_42;1.G_46_45;1.G_47_46;1.G_50_49;1.G_58_57;1.G_59_58;1.G_60_59;1.G_61_60;1.G_71_70;1.G_72_71;1.G_73_72;1.G_74_73;1.G_109_108;1.G_112_111;1.G_210_209 15.0 0.84 18.0 0.65 23.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O32,C3,CA3,N3'] ['928', '1831', '285'] ['24.81', '23.10', '139.92'] ['6.41', '7.00', '59.97'] ['3.35', '1.15', '0.19'] ['0.43', '0.55', '4.91'] ['-149.06', '28.66', '-0.90'] ['O12,C1'] ['7199'] ['1.30'] ['0.03'] ['0.00'] ['-2.68'] ['1.21'] Fail GSH -1864038 3 7SO8__T__GSH 0.637 0.376 63.03 1.0 20.0 1.0 B 302.0 T 2.0 . True 0.086;0.075;0.096;0.117;0.155;0.095;0.098;0.095;0.13;0.099;0.129;0.084;0.119;0.093;0.105;0.083;0.112;0.104;0.096;0.128;0.108;0.076;0.15;0.086;0.104;0.098;0.088;0.128;0.116;0.124;0.139;0.136;0.078;0.078;0.12;0.185;0.131;0.121;0.128 -0.844;-1.057;-0.73;-0.333;-0.2;-0.632;-0.723;-0.685;-0.059;-0.616;-0.641;-0.879;-0.626;-0.667;-0.753;-0.755;-0.523;-0.975;-0.721;-0.33;-0.711;-1.007;-0.266;-0.792;-0.609;-0.723;-0.808;-0.222;-0.316;-0.176;-0.411;0.092;-1.256;-0.862;-0.35;0.107;-0.039;-0.169;nan 0.974;0.958;0.97;0.968;0.934;0.952;0.958;0.962;0.94;0.939;0.947;0.969;0.947;0.948;0.943;0.972;0.953;0.942;0.942;0.938;0.967;0.962;0.919;0.963;0.954;0.949;0.966;0.954;0.921;0.918;0.918;0.945;0.973;0.968;0.939;0.902;0.94;0.956;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.84;10.7;11.22;17.13;10.64;10.91;13.16;17.12;14.29;11.83;18.32;15.19;19.08;17.09;21.76;12.5;7.8;12.31;10.78;9.24;16.05;16.9;11.5;11.16;12.14;13.45;16.0;8.31;9.38;16.38;9.56;7.74;12.21;14.44;15.75;14.71;14.97;8.71;34.34;47.08;51.73;46.0;16.52;14.01;15.32;21.28;7.38;14.06;11.3;14.43;16.1;14.68;13.77;5.15;13.14;11.47;13.99;9.63;9.88;15.86;13.82;14.65;15.16;12.41;17.9;11.38;22.62;17.66;19.25;8.7;12.74;28.12;9.51;21.87;17.67;16.05;19.16;21.22;11.71;10.23;14.74;16.12;21.91;15.75;14.37;19.35;20.81;18.58;17.23;16.15;12.67;10.11;15.92;13.36;10.71;15.15;19.34;16.04;29.75;32.97;12.11;20.85;14.65;11.59;18.34;22.83;13.34;17.29;14.18;15.45;13.93;11.35;10.18;10.53;9.05;15.35;6.72;12.49;17.6;18.56;14.71;11.65;17.98;20.48;22.84;19.99;11.57;14.21;12.49;14.99;10.36;15.43;10.79;9.58;9.55;21.07;18.0;21.23;22.58;24.1;27.78;22.31;16.95;20.3;27.39;24.81;24.49;24.82;20.73;24.81;14.08;25.19;6.01;12.49;9.91;9.33;7.28;9.79;13.09;12.57;13.11;15.43;10.25;14.06;12.07;15.2;18.01;9.71;4.09;12.09;6.04;9.15;9.6;5.37;9.94;9.86;13.95;12.75;18.42;13.18;16.1;15.4;14.49;17.02;13.29;19.01;21.5;15.36;11.2;18.48;19.6;26.03;18.17;38.74;53.28;52.73;49.29;11.59;15.66;18.6;21.27;11.04;12.43;16.34;20.35;10.28;10.8;10.59;10.81;8.54;8.63;8.22;10.49;11.53;12.85;18.91;20.76;19.16;21.37;17.88;20.06;22.88;20.09;22.67;12.47;20.05;21.56;15.83;13.08;21.93;19.64;12.71;15.24;20.72;20.17;17.9;18.94;33.58;17.98;18.08;21.21;24.46;22.56;14.59;6.68;25.23;15.79;18.83;19.3;18.65;15.42;27.79;18.2;28.95;19.04;23.49;20.45;26.13;19.21;30.53;39.16;21.46;33.94;35.48;42.64;44.22;20.48;24.89;16.93;21.11;16.62;12.52;13.73;17.64;12.16;15.98;11.05;16.5;19.91;14.52;11.93;16.22;13.02;14.18;16.89;18.18;20.46;15.15;20.57;18.0;17.49;15.33;17.97;24.44;10.64;15.9;27.73;20.44;26.28;21.06;31.07;31.99;32.26;40.09;21.73;29.73;24.57;27.3;19.27;22.96;20.28;20.74;16.84;21.32;17.22;22.47;21.47;19.96;15.5;17.56;21.29;22.62;22.09;16.16;15.0;13.44;19.35;10.52;23.58;21.54;26.09;25.51;22.81;28.6;38.71;44.39;15.55;18.46;24.64;26.83;36.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;9;9;11;10;6;12;8;13;15;10;8;12;6;9;7;8;10;9;9;10;11;10;6;12;12;8;8;8;13;10;8;9;7;9;10;13;6;20 7;8;8;10;9;5;11;7;12;14;9;7;11;5;8;6;7;9;8;8;9;10;9;5;11;11;7;7;7;12;9;7;8;6;8;9;12;5;20 7;8;8;10;9;5;11;7;12;14;9;7;11;5;8;6;7;9;8;8;9;10;9;5;11;11;7;7;7;12;9;7;8;6;8;9;12;5;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_A:THR.105-.;7SO8_A:ASP.106-.;7SO8_A:MET.107-.;7SO8_A:HIS.108-.;7SO8_A:GLU.109-.;7SO8_A:ALA.110-.;7SO8_A:PHE.111-.;7SO8_A:THR.113-.;7SO8_G:TYR.7-.;7SO8_G:TRP.8-.;7SO8_G:LYS.9-.;7SO8_G:THR.10-.;7SO8_G:ARG.11-.;7SO8_G:ALA.12-.;7SO8_G:LEU.13-.;7SO8_G:CYS.14-.;7SO8_G:VAL.35-.;7SO8_G:LYS.43-.;7SO8_G:ASN.59-.;7SO8_G:LEU.60-.;7SO8_G:GLN.72-.;7SO8_G:HIS.108-.;7SO8_G:GLU.109-.;7SO8_G:ALA.110-.;7SO8_G:PHE.111-.;7SO8_G:PHE.112-.;7SO8_G:THR.113-.;7SO8_G:VAL.114-.;7SO8_G:THR.115-.;7SO8_G:TYR.116-.;7SO8_G:GLU.117-.;7SO8_G:PRO.205-.;7SO8_G:ILE.206-.;7SO8_G:CYS.207-.;7SO8_G:ASN.208-.;7SO8_G:LYS.209-.;7SO8_G:TYR.210-.;7SO8_G:ALA.211-.;7SO8_S:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False T . 2.0 20.0 20.0 0.0 False 77.91;72.03;80.3;70.99;57.29;77.5;70.72;77.02;64.46;87.49;69.64;54.6;52.98;62.07;54.64;49.76;54.89;51.24;39.81;35.22 77.91000366210938;72.02999877929688;80.30000305175781;70.98999786376953;57.290000915527344;77.5;70.7199935913086;77.0199966430664;64.45999908447266;87.48999786376953;69.63999938964844;54.599998474121094;52.980003356933594;62.06999969482422;54.63999938964844;49.76000213623047;54.88999938964844;51.2400016784668;39.80999755859375;35.220001220703125 21.93000030517578;23.100000381469727;22.355000495910645;21.540000915527344;19.079999923706055;25.770000457763672;32.46000289916992;24.750000953674316;21.744999885559082;24.270000457763672;22.809999465942383;23.489999771118164;22.91999912261963;22.545000076293945;24.45500087738037;21.30500030517578;20.09000015258789;20.059999465942383;18.579999923706055;20.289999961853027 False 20.0 20.0 0.0 0.7723453044891357 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_T 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__1__1.A_1.G__1.S_1.T 7so8 1 artifact 40 18 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S;1.T B;B 2;2 7so8__1__1.T 1 T GSH SMALLMOLECULE cofactor 11 41.10209999999999;4.11165;82.73889999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 2 19 4 1.G_116_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.G_109_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.G_109_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.G_109_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.G B 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.S;1.CA B;B 2;5 1.G_109_108;1.G_116_115 1.A_106_105;1.A_109_108;1.A_110_109;1.A_113_112;1.G_7_6;1.G_8_7;1.G_10_9;1.G_12_11;1.G_13_12;1.G_43_42;1.G_109_108;1.G_112_111;1.G_113_112;1.G_116_115;1.G_117_116;1.G_206_205;1.G_207_206;1.G_208_207;1.G_210_209 15.0 2.33 18.0 2.87 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3'] ['439', '439', '2242', '2112', '3406', '3314', '1178', '1624', '843', '285'] ['67.57', '68.31', '107.31', '107.97', '98.90', '98.23', '172.08', '173.41', '51.28', '117.07'] ['26.63', '25.94', '31.56', '32.34', '52.92', '52.63', '10.47', '9.13', '23.19', '50.35'] ['1.96', '0.21', '0.09', '0.03', '0.04', '0.15', '3.90', '2.03', '0.30', '0.13'] ['2.28', '2.73', '0.62', '0.62', '3.44', '4.13', '0.25', '0.18', '4.39', '4.56'] ['-28.78', '151.24', '-151.94', '27.60', '11.16', '-168.11', '-0.89', '179.83', '143.26', '152.09'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01'] ['6.05', '-2.04', '6.30'] ['1.47', '1.19', '1.47'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['639', '7200', '372', '746', '3342', '34', '366', '1637', '34', '655'] ['113.38', '124.09', '113.04', '121.65', '111.16', '111.28', '116.54', '122.99', '114.19', '121.37'] ['3.41', '2.27', '2.23', '2.57', '2.72', '1.43', '2.02', '2.15', '1.12', '2.48'] ['0.02', '0.02', '0.19', '2.55', '0.02', '9.22', '1.56', '0.06', '3.66', '0.10'] ['2.34', '-2.18', '-2.26', '5.30', '2.09', '-8.14', '3.34', '-2.80', '-6.02', '2.83'] ['121.34', '119.15', '108.00', '135.27', '116.85', '99.67', '123.28', '116.99', '107.43', '128.38'] ['HA31', 'HB23'] ['1.81', '1.81'] ['0.61', '0.61'] ['18', '18'] Fail GSH -1864040 5 7SO8__V__GSH 0.769 0.297 50.01 1.0 20.0 1.0 D 302.0 V 2.0 . True 0.072;0.058;0.08;0.075;0.091;0.072;0.07;0.127;0.083;0.129;0.094;0.116;0.116;0.105;0.078;0.088;0.098;0.093;0.092;0.084;0.087;0.098;0.121;0.092;0.088;0.105;0.09;0.112;0.118;0.13;0.115;0.073;0.104;0.076;0.132;0.11;0.071;0.203 -1.101;-1.145;-1.035;-1.109;-0.756;-1.302;-1.077;-0.348;-0.755;-0.641;-0.719;-0.551;-0.814;-0.591;-0.896;-0.844;-0.882;-0.641;-0.801;-1.058;-0.79;-0.645;-0.649;-0.685;-0.911;-0.591;-0.773;-0.523;-0.281;-0.059;-0.729;-1.217;-0.771;-0.904;-0.165;-0.449;-1.059;nan 0.978;0.978;0.971;0.967;0.967;0.961;0.97;0.914;0.978;0.952;0.947;0.943;0.946;0.945;0.961;0.943;0.976;0.977;0.963;0.981;0.95;0.956;0.95;0.943;0.966;0.945;0.965;0.956;0.963;0.948;0.959;0.98;0.938;0.975;0.945;0.912;0.958;0.824 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.8;11.65;8.34;7.07;11.18;17.55;13.44;18.45;8.02;7.53;7.6;12.32;8.17;5.46;4.88;10.37;7.15;6.76;6.95;7.47;12.33;10.72;12.39;7.82;9.49;8.8;6.69;6.17;7.74;16.48;16.3;10.78;13.63;13.77;13.33;8.14;7.89;15.42;11.78;8.46;7.13;11.74;5.3;9.08;8.34;9.6;8.89;8.43;9.55;7.01;9.07;6.92;6.74;16.72;5.74;5.87;7.55;11.02;12.09;14.9;13.44;12.85;18.96;16.36;6.52;12.32;19.34;5.42;12.21;12.9;10.23;10.36;10.06;9.3;15.99;12.14;24.06;27.86;21.74;16.31;16.12;11.27;14.93;11.44;13.05;24.12;16.52;18.14;12.13;15.85;17.89;18.82;14.04;15.75;15.93;16.85;20.52;13.49;16.1;19.08;23.95;16.53;15.55;21.64;20.79;9.99;15.38;15.92;23.82;22.0;13.47;13.41;6.19;18.25;16.74;16.55;14.29;17.63;20.49;12.32;14.0;13.39;14.48;8.91;14.86;6.15;15.31;12.73;12.64;10.63;15.88;12.0;13.58;8.0;13.21;12.84;12.98;11.14;17.19;18.74;7.79;11.67;10.58;10.86;12.88;11.15;13.93;15.51;6.7;11.0;10.06;6.15;8.71;10.17;9.44;5.41;9.94;10.18;9.78;9.87;10.0;11.42;12.22;11.37;11.22;10.02;7.05;8.0;11.65;14.19;7.75;8.62;8.14;6.89;13.01;9.3;13.43;8.75;7.55;9.6;7.72;8.06;13.79;4.99;7.65;6.26;8.73;12.24;7.89;6.45;4.18;8.99;14.49;8.48;11.06;13.7;10.04;13.29;31.38;37.08;36.29;37.67;7.25;9.88;14.93;16.83;15.43;14.4;8.91;9.57;7.12;11.99;11.95;12.47;10.33;11.78;10.31;13.83;15.28;14.38;11.69;10.65;13.6;10.94;15.38;9.55;13.67;6.32;19.51;9.02;6.08;13.6;13.82;10.0;13.74;7.72;10.23;11.67;14.3;17.09;12.24;14.12;8.06;15.4;10.36;9.24;9.01;15.76;10.08;6.3;6.34;10.0;8.97;17.44;14.85;24.11;23.29;18.47;24.66;26.87;26.31;16.82;5.08;14.04;14.77;22.4;21.79;17.68;35.54;27.14;38.12;8.93;7.94;6.38;5.59;6.25;9.62;8.66;11.67;5.18;10.91;9.84;9.93;17.79;8.37;9.81;9.03;8.27;8.36;18.31;13.64;13.59;10.7;10.66;22.03;25.02;21.41;26.09;18.23;28.47;20.97;23.73;25.93;17.76;17.26;13.03;12.3;26.75;19.2;17.21;19.07;22.26;18.94;23.03;23.5;16.9;12.47;11.85;15.13;132.16 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;13;15;8;12;6;9;7;10;15;9;10;12;8;9;9;8;13;10;7;11;10;6;12;12;8;8;8;13;10;10;9;7;9;13;6;1 8;4;12;14;7;11;5;8;6;9;14;8;9;11;7;8;8;7;12;9;6;10;9;5;11;11;7;7;7;12;9;9;8;6;8;12;5;1 8;4;12;14;7;11;5;8;6;9;14;8;9;11;7;8;8;7;12;9;6;10;9;5;11;11;7;7;7;12;9;9;8;6;8;12;5;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_B:ASP.106-.;7SO8_H:GLY.6-.;7SO8_H:TYR.7-.;7SO8_H:TRP.8-.;7SO8_H:THR.10-.;7SO8_H:ARG.11-.;7SO8_H:ALA.12-.;7SO8_H:LEU.13-.;7SO8_H:CYS.14-.;7SO8_H:LYS.43-.;7SO8_H:TRP.46-.;7SO8_H:LEU.47-.;7SO8_H:LYS.50-.;7SO8_H:PHE.57-.;7SO8_H:PRO.58-.;7SO8_H:ASN.59-.;7SO8_H:LEU.60-.;7SO8_H:PRO.61-.;7SO8_H:TYR.62-.;7SO8_H:GLN.72-.;7SO8_H:SER.73-.;7SO8_H:HIS.108-.;7SO8_H:GLU.109-.;7SO8_H:ALA.110-.;7SO8_H:PHE.111-.;7SO8_H:PHE.112-.;7SO8_H:THR.113-.;7SO8_H:VAL.114-.;7SO8_H:THR.115-.;7SO8_H:TYR.116-.;7SO8_H:GLU.117-.;7SO8_H:GLN.164-.;7SO8_H:ILE.206-.;7SO8_H:CYS.207-.;7SO8_H:ASN.208-.;7SO8_H:TYR.210-.;7SO8_H:ALA.211-.;7SO8_U:AG..-. 0.0 0.0 0.0 0.0 0.0 False False V . 2.0 20.0 20.0 0.0 False 26.76;15.01;34.28;56.27;32.74;47.11;54.12;38.31;35.41;73.62;80.52;73.39;60.69;53.43;84.56;49.25;42.62;46.82;42.7;52.54 26.760000228881836;15.010000228881836;34.28000259399414;56.27000045776367;32.7400016784668;47.1099967956543;54.119998931884766;38.30999755859375;35.40999984741211;73.6199951171875;80.5199966430664;73.38999938964844;60.689998626708984;53.43000030517578;84.55999755859375;49.25;42.619998931884766;46.81999969482422;42.70000076293945;52.540000915527344 15.630000114440918;13.630000114440918;13.84999942779541;15.010000228881836;13.40999984741211;14.625;13.789999961853027;15.195000171661377;12.850000381469727;17.71000099182129;19.014999389648438;21.100000381469727;24.65999984741211;15.144999980926514;14.380000114440918;19.34000015258789;19.005000114440918;16.81999969482422;16.109999656677246;14.889999866485596 False 20.0 20.0 0.0 0.7565326690673828 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_V 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__2__1.H__1.U_1.V 7so8 2 ion 26 5 1.H D 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.H D 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.U;1.V D;D 4;2 7so8__2__1.V 1 V GSH SMALLMOLECULE cofactor 11 7.1235;3.785949999999999;24.84485 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 18 5 1.H_8_type:hydrogen_bonds__donortype:N3__acceptortype:N2__protisdon:False__sidechain:True;1.H_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_43_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.H_208_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.H_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.H D 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.H D 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.DA;1.U D;D 5;4 1.H_208_207;1.H_8_7;1.H_60_59;1.H_43_42;1.H_50_49 1.H_7_6;1.H_8_7;1.H_12_11;1.H_13_12;1.H_43_42;1.H_46_45;1.H_50_49;1.H_58_57;1.H_59_58;1.H_60_59;1.H_61_60;1.H_109_108;1.H_112_111;1.H_113_112;1.H_115_114;1.H_116_115;1.H_117_116;1.H_210_209 14.0 0.79 18.0 0.83 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '47', '928', '1831', '89', '89', '117', '116', '843', '285', '285'] ['66.86', '70.35', '59.50', '61.03', '65.22', '123.23', '126.09', '100.48', '98.69', '42.37', '51.15', '47.38', '103.15', '103.49'] ['13.81', '12.97', '24.88', '24.18', '33.00', '5.27', '5.41', '33.69', '35.04', '18.57', '14.08', '20.12', '34.99', '35.98'] ['18.40', '4.54', '0.88', '0.12', '6.36', '35.77', '32.29', '20.63', '20.13', '21.48', '31.65', '0.38', '0.47', '0.91'] ['0.00', '0.30', '2.73', '2.51', '4.26', '0.00', '0.00', '0.00', '0.00', '0.00', '0.00', '4.39', '0.70', '0.70'] ['-81.69', '97.46', '37.85', '-143.00', '148.84', '50.22', '-132.23', '-166.50', '14.62', '25.02', '-101.80', '136.82', '-130.51', '49.13'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.16'] ['1.23'] Fail GSH -1864042 7 7SO8__M__GSH 0.861 0.2 29.24 1.0 20.0 1.0 E 302.0 M 2.0 . True 0.1;0.086;0.054;0.074;0.065;0.119;0.077;0.069;0.102;0.084;0.102;0.11;0.098;0.13;0.111;0.095;0.099;0.087;0.092;0.096;0.087;0.067;0.066;0.085;0.101;0.082;0.11;0.078;0.096;0.087;0.11;0.11 -0.645;-0.883;-1.406;-1.273;-1.165;-0.495;-0.883;-1.25;-0.711;-1.242;-0.554;-0.661;-1.055;-0.119;-0.334;-0.736;-0.864;-0.743;-0.801;-0.668;-1.014;-1.121;-1.482;-0.81;-0.826;-0.914;-0.795;-1.1;-0.723;-0.86;-0.449;nan 0.969;0.971;0.977;0.967;0.968;0.958;0.985;0.965;0.95;0.958;0.952;0.968;0.962;0.951;0.956;0.952;0.967;0.968;0.959;0.975;0.982;0.981;0.981;0.967;0.951;0.98;0.952;0.974;0.957;0.967;0.949;0.766 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.48;7.08;13.37;10.12;15.42;10.25;12.69;13.2;14.68;14.68;15.07;10.85;9.55;11.39;12.42;11.85;14.05;11.57;10.15;13.43;8.92;13.99;16.57;11.21;9.17;9.1;11.52;11.76;10.07;8.24;16.27;18.01;10.21;13.6;11.22;11.21;11.2;16.93;16.94;5.64;10.76;14.77;10.82;8.51;11.47;12.0;10.21;8.14;9.46;6.11;10.89;10.38;10.15;19.03;14.55;24.28;13.21;12.22;15.19;10.07;14.34;11.28;12.28;14.1;11.71;17.61;9.68;12.84;16.88;16.5;13.15;18.07;13.72;21.49;18.44;10.54;15.28;19.57;20.34;11.4;8.78;16.98;16.64;16.07;19.31;14.59;5.9;7.51;11.98;14.63;3.28;9.05;10.59;10.58;15.77;5.58;9.44;10.39;8.0;11.15;16.85;19.87;7.88;22.02;8.88;8.01;12.49;11.26;16.2;6.03;13.42;6.38;20.84;16.27;15.97;12.34;18.75;9.31;17.24;17.84;20.55;15.98;13.16;13.16;16.12;11.61;16.17;20.07;9.37;28.35;25.5;31.63;26.43;14.39;21.86;9.9;17.21;14.81;17.32;16.63;9.48;14.36;9.43;14.21;7.76;17.2;19.69;17.37;10.13;11.71;13.0;14.96;18.58;20.09;15.06;7.83;6.15;7.85;11.78;12.34;8.12;6.06;8.14;5.51;10.06;14.22;9.66;7.24;14.14;10.47;15.01;13.61;10.93;8.14;9.2;7.66;10.45;7.85;8.65;12.27;8.05;9.57;14.1;10.44;4.69;4.17;4.61;5.46;8.05;11.81;13.44;4.36;6.3;6.92;16.48;8.25;3.9;3.85;6.29;7.33;5.84;3.5;3.78;5.45;3.11;3.57;5.07;10.62;9.26;9.76;4.34;5.84;3.73;8.13;5.08;9.65;6.13;8.27;8.04;6.29;9.14;8.56;9.41;10.37;8.06;5.34;10.41;16.37;11.99;12.5;9.32;20.63;26.11;25.06;17.56;13.37;7.69;12.75;6.75;7.97;11.22;7.06;10.45;10.1;10.53;8.62;14.55;13.06;18.78;26.97;12.05;16.34;13.87;9.48;14.69;18.88;16.23;10.23;12.51;12.25;15.29;18.39;15.52;15.86;14.65;17.15;10.54;15.73;16.7;14.21;11.67;12.5;17.68;14.76;19.35;14.72;14.55;18.32;134.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;13;8;10;15;9;10;12;8;9;9;8;13;8;10;7;10;6;9;8;10;12;13;9;13;1 12;14;7;11;5;8;6;12;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;12;1 12;14;7;11;5;8;6;12;7;9;14;8;9;11;7;8;8;7;12;7;9;6;9;5;8;7;9;11;12;8;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_C:TYR.7-.;7SO8_C:TRP.8-.;7SO8_C:THR.10-.;7SO8_C:ARG.11-.;7SO8_C:ALA.12-.;7SO8_C:LEU.13-.;7SO8_C:CYS.14-.;7SO8_C:TYR.33-.;7SO8_C:VAL.35-.;7SO8_C:LYS.43-.;7SO8_C:TRP.46-.;7SO8_C:LEU.47-.;7SO8_C:LYS.50-.;7SO8_C:PHE.51-.;7SO8_C:PRO.58-.;7SO8_C:ASN.59-.;7SO8_C:LEU.60-.;7SO8_C:PRO.61-.;7SO8_C:TYR.62-.;7SO8_C:THR.71-.;7SO8_C:GLN.72-.;7SO8_C:SER.73-.;7SO8_C:LYS.74-.;7SO8_C:ALA.75-.;7SO8_C:ILE.76-.;7SO8_C:THR.105-.;7SO8_C:GLU.109-.;7SO8_C:PHE.112-.;7SO8_C:TYR.116-.;7SO8_C:ASN.208-.;7SO8_C:TYR.210-.;7SO8_L:AG..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 38.81;26.29;36.94;39.35;53.93;30.77;16.83;23.79;27.13;31.63;17.54;17.82;27.84;28.77;39.3;27.42;24.49;27.88;22.22;26.06 38.80999755859375;26.290000915527344;36.94000244140625;39.349998474121094;53.93000030517578;30.770000457763672;16.829999923706055;23.790000915527344;27.130001068115234;31.630001068115234;17.540000915527344;17.81999969482422;27.84000015258789;28.770000457763672;39.29999923706055;27.420000076293945;24.489999771118164;27.8799991607666;22.220001220703125;26.059999465942383 14.630000114440918;14.960000038146973;15.769999504089355;16.829999923706055;14.720000267028809;16.700000762939453;14.789999961853027;14.680000305175781;14.720000267028809;14.899999618530273;14.360000610351562;14.899999618530273;17.540000915527344;13.319999694824219;13.989999771118164;14.210000038146973;14.360000610351562;11.8100004196167;10.850000381469727;12.100000381469727 False 20.0 20.0 0.0 0.6817851066589355 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_M 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__3__1.C_2.F__1.L_1.M 7so8 3 ion 29 12 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.L;1.M E;E 4;2 7so8__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 39.5344;40.476350000000004;56.32935 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 12 1.C_46_type:hydrogen_bonds__donortype:N3__acceptortype:N2__protisdon:False__sidechain:True;1.C_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrophobic_contacts;1.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.F_106_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.BA;1.Y;1.L F;E;E 5;5;4 1.C_60_59;1.C_50_49;1.C_73_72;1.C_72_71;1.C_46_45;1.C_59_58;2.F_106_105 1.C_7_6;1.C_8_7;1.C_12_11;1.C_13_12;1.C_43_42;1.C_46_45;1.C_47_46;1.C_50_49;1.C_58_57;1.C_59_58;1.C_60_59;1.C_61_60;1.C_72_71;1.C_73_72;1.C_109_108;1.C_112_111;1.C_116_115;1.C_210_209;2.F_102_101;2.F_106_105 15.0 0.78 18.0 0.74 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '42', '367', '928', '1831', '3406', '3314', '117', '116'] ['95.35', '102.10', '81.53', '83.12', '51.90', '50.97', '158.38', '158.87', '97.46', '97.33', '59.08', '59.29'] ['38.28', '35.45', '29.27', '29.18', '44.45', '11.17', '7.98', '8.47', '52.85', '52.59', '18.57', '6.71'] ['2.93', '0.80', '0.48', '0.03', '0.96', '3.03', '0.47', '0.67', '0.10', '0.01', '38.19', '45.25'] ['1.82', '1.77', '3.87', '4.33', '4.76', '0.54', '0.22', '0.11', '3.73', '4.38', '0.00', '0.00'] ['-132.23', '48.87', '-13.65', '167.45', '-41.43', '109.81', '14.92', '-165.20', '-12.64', '167.18', '8.31', '-119.96'] ['HG12', 'HA2', 'HG13'] ['1.90', '1.56', '1.56'] ['0.53', '0.44', '0.44'] ['48', '111', '111'] Fail GSH -1864043 8 7SO8__Q__GSH 0.754 0.288 44.4 1.0 20.0 1.0 F 301.0 Q 2.0 . True 0.073;0.109;0.128;0.09;0.091;0.086;0.114;0.074;0.089;0.078;0.103;0.117;0.113;0.083;0.084;0.082;0.068;0.083;0.1;0.065;0.108;0.078;0.115;0.112;0.106;0.105;0.152;0.13;0.088;0.086;0.085;0.085;0.121;0.129;0.125;0.172 -1.172;-0.411;-0.654;-0.773;-1.029;-0.792;-0.587;-0.947;-1.057;-1.074;-0.692;-0.801;-0.458;-1.158;-0.794;-0.914;-1.161;-0.892;-0.927;-1.165;-0.534;-1.1;-0.334;-0.523;-0.492;-0.547;-0.239;-0.12;-0.726;-1.106;-0.713;-0.89;-0.748;-0.078;-0.098;nan 0.965;0.952;0.946;0.957;0.962;0.97;0.951;0.981;0.961;0.975;0.924;0.927;0.956;0.974;0.966;0.975;0.968;0.956;0.958;0.972;0.958;0.962;0.957;0.944;0.944;0.957;0.925;0.941;0.966;0.951;0.979;0.954;0.947;0.934;0.968;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.87;8.9;14.17;12.7;6.94;10.56;6.48;10.33;12.39;8.88;11.71;9.0;11.75;13.74;16.03;12.33;10.93;11.74;16.24;23.95;25.79;16.27;18.0;11.55;20.99;15.02;12.88;11.55;12.52;16.83;16.24;22.24;22.46;26.07;18.29;6.92;12.15;8.92;8.42;16.64;15.32;8.77;8.22;9.86;5.94;7.63;10.6;9.15;9.18;9.26;11.83;9.28;4.27;10.6;7.28;10.03;8.38;10.59;15.62;15.22;10.84;9.16;10.94;19.24;11.08;8.06;16.57;8.99;5.3;10.12;10.62;13.78;10.37;7.01;12.89;8.78;8.5;8.63;11.45;17.42;11.29;7.94;12.94;12.73;11.25;18.73;11.24;11.3;14.38;7.52;19.11;13.85;19.32;23.53;14.98;18.56;21.79;24.65;30.49;21.56;8.96;19.65;19.89;34.01;23.07;19.35;22.85;23.21;20.25;19.8;20.49;10.18;15.46;9.99;9.37;15.99;21.02;23.01;23.68;14.15;17.01;12.42;15.4;14.1;13.73;11.82;7.1;19.29;10.02;15.55;9.85;6.4;7.41;9.64;7.81;9.05;9.4;9.83;8.83;3.61;8.12;13.45;9.91;9.24;15.38;15.78;23.56;25.02;18.97;10.77;15.38;12.3;14.45;9.4;7.61;8.73;11.27;7.06;14.63;17.0;10.6;11.86;9.16;12.78;11.42;32.97;41.42;30.63;8.25;6.74;11.91;8.39;11.2;15.55;10.35;12.59;10.58;11.88;9.97;6.29;5.56;6.87;6.27;6.1;12.24;16.61;16.2;13.96;10.43;19.42;17.05;6.4;12.09;11.43;11.42;14.26;8.82;16.13;16.01;17.27;30.05;16.59;12.99;16.72;20.8;11.32;14.38;16.41;18.22;11.08;13.68;16.24;23.97;19.98;9.51;11.29;16.24;22.06;19.36;27.1;18.08;15.79;16.12;17.05;19.64;17.82;18.73;12.26;23.28;18.95;16.42;22.16;19.25;32.44;40.91;40.33;49.22;20.72;19.27;20.82;32.04;19.55;32.83;31.79;26.95;35.06;35.64;14.29;19.39;13.66;10.77;11.51;15.74;10.33;14.41;16.12;13.41;14.55;11.33;15.33;10.91;3.85;19.07;12.71;14.95;17.76;8.14;11.71;11.58;17.92;19.63;11.03;18.61;22.0;13.42;14.99;15.57;21.04;20.3;12.8;18.01;28.58;26.52;33.12;24.93;12.8;26.93;24.23;23.92;17.8;16.18;16.4;23.04;18.77;22.92;24.91;33.02;10.37;24.18;13.68;15.91;14.7;12.61;32.52;34.21;39.39;37.68;21.29;23.69;33.08;30.61;30.68;26.44;28.88;28.09;29.09;33.03;20.25;19.9;24.39;26.13;25.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;10;8;12;6;9;7;12;13;8;10;9;9;8;8;9;11;10;6;12;12;8;8;8;13;10;11;8;9;7;9;10;13;6;20 12;14;9;7;11;5;8;6;11;12;7;9;8;8;7;7;8;10;9;5;11;11;7;7;7;12;9;10;7;8;6;8;9;12;5;20 12;14;9;7;11;5;8;6;11;12;7;9;8;8;7;7;8;10;9;5;11;11;7;7;7;12;9;10;7;8;6;8;9;12;5;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_F:TYR.7-.;7SO8_F:TRP.8-.;7SO8_F:LYS.9-.;7SO8_F:THR.10-.;7SO8_F:ARG.11-.;7SO8_F:ALA.12-.;7SO8_F:LEU.13-.;7SO8_F:CYS.14-.;7SO8_F:ARG.18-.;7SO8_F:TYR.33-.;7SO8_F:VAL.35-.;7SO8_F:LYS.43-.;7SO8_F:ASN.59-.;7SO8_F:LEU.60-.;7SO8_F:PRO.61-.;7SO8_F:THR.105-.;7SO8_F:ASP.106-.;7SO8_F:HIS.108-.;7SO8_F:GLU.109-.;7SO8_F:ALA.110-.;7SO8_F:PHE.111-.;7SO8_F:PHE.112-.;7SO8_F:THR.113-.;7SO8_F:VAL.114-.;7SO8_F:THR.115-.;7SO8_F:TYR.116-.;7SO8_F:GLU.117-.;7SO8_F:HIS.118-.;7SO8_F:PRO.205-.;7SO8_F:ILE.206-.;7SO8_F:CYS.207-.;7SO8_F:ASN.208-.;7SO8_F:LYS.209-.;7SO8_F:TYR.210-.;7SO8_F:ALA.211-.;7SO8_R:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 52.85;57.53;75.07;58.67;65.52;37.32;39.46;50.29;53.04;40.2;46.19;37.23;35.05;45.05;62.29;29.63;18.62;28.66;24.54;30.84 52.849998474121094;57.529998779296875;75.06999969482422;58.66999816894531;65.5199966430664;37.31999969482422;39.46000289916992;50.290000915527344;53.040000915527344;40.20000076293945;46.189998626708984;37.22999954223633;35.04999923706055;45.04999923706055;62.290000915527344;29.630001068115234;18.6200008392334;28.65999984741211;24.540000915527344;30.84000015258789 19.420000076293945;18.73000144958496;17.049999237060547;16.395000457763672;18.514999389648438;17.024999618530273;19.25;22.980000495910645;24.90999984741211;19.2450008392334;19.33000087738037;18.73000144958496;19.64000129699707;23.010000228881836;17.434999465942383;17.049999237060547;16.399999618530273;15.569999694824219;14.949999809265137;15.399999618530273 False 20.0 20.0 0.0 0.7270252704620361 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_Q 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__3__1.C_2.F__2.Q_2.R 7so8 3 artifact 42 20 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.Q;2.R F;F 2;2 7so8__3__2.Q 2 Q GSH SMALLMOLECULE cofactor 11 58.411950000000004;46.27485;61.331849999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 7 2.F_8_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.F_117_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.F_109_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.F_113_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.F_208_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.F_112_type:hydrophobic_contacts;2.F_116_type:hydrophobic_contacts 2.F F 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.F F 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.R F 2 2.F_112_111;2.F_117_116;2.F_113_112;2.F_208_207;2.F_116_115;2.F_109_108;2.F_8_7 2.F_7_6;2.F_8_7;2.F_9_8;2.F_10_9;2.F_11_10;2.F_12_11;2.F_13_12;2.F_43_42;2.F_109_108;2.F_110_109;2.F_112_111;2.F_113_112;2.F_116_115;2.F_117_116;2.F_206_205;2.F_207_206;2.F_208_207;2.F_210_209 15.0 2.19 18.0 2.26 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CB2,CA2,N2,CD1', 'C2,CA2,CB2,SG2'] ['55', '677', '42', '47', '257', '116'] ['95.62', '102.67', '65.42', '64.95', '76.70', '70.69'] ['38.65', '36.04', '44.45', '32.35', '34.29', '26.75'] ['2.44', '0.07', '12.56', '7.09', '3.97', '19.83'] ['1.82', '1.77', '0.00', '2.13', '1.17', '0.00'] ['132.71', '-48.01', '-27.91', '-148.10', '-50.05', '145.38'] ['CD1,N2', 'O2,C2', 'C2,N3', 'CA3,C3'] ['1901', '10000', '1637', '303'] ['1.34', '1.23', '1.33', '1.51'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['5.99', '-2.03', '5.33', '2.15'] ['1.46', '1.19', '1.45', '1.55'] ['C2,CA2,N2', 'O2,C2,CA2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3', 'O32,C3,CA3', 'O32,C3,O31'] ['3342', '3515', '34', '655', '241', '303', '9832'] ['111.16', '120.45', '114.19', '121.37', '113.06', '112.74', '123.30'] ['2.72', '2.10', '1.12', '2.48', '3.08', '3.47', '2.49'] ['0.01', '0.06', '4.15', '0.36', '1.15', '0.09', '0.03'] ['2.44', '2.37', '-6.45', '3.16', '-2.73', '2.88', '-3.11'] ['117.81', '125.45', '106.94', '129.21', '104.65', '122.74', '115.55'] ['HA31', 'CA3'] ['1.87', '2.34'] ['0.55', '0.40'] ['42', '160'] Fail GSH -1864044 9 7SO8__R__GSH 0.921 0.172 27.85 1.0 20.0 1.0 F 302.0 R 2.0 . True 0.073;0.109;0.09;0.091;0.086;0.114;0.074;0.08;0.117;0.086;0.103;0.076;0.127;0.098;0.067;0.113;0.083;0.084;0.1;0.106;0.075;0.063;0.083;0.081;0.099;0.138;0.082;0.083;0.1;0.078;0.105;0.085;0.129;0.288 -1.172;-0.411;-0.773;-1.029;-0.792;-0.587;-0.947;-1.218;-0.801;-0.883;-0.79;-1.348;-0.175;-0.723;-1.083;-0.458;-1.158;-0.794;-0.645;-0.492;-1.188;-1.187;-1.255;-0.881;-0.864;-0.425;-0.914;-0.892;-0.927;-1.1;-0.547;-0.89;-0.078;nan 0.965;0.952;0.957;0.962;0.97;0.951;0.981;0.972;0.927;0.943;0.961;0.972;0.941;0.952;0.969;0.956;0.974;0.966;0.956;0.976;0.979;0.973;0.957;0.976;0.973;0.939;0.975;0.956;0.958;0.962;0.957;0.954;0.934;0.754 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.87;8.9;14.17;12.7;6.94;10.56;6.48;10.33;12.39;8.88;11.71;9.0;11.75;13.74;16.03;12.33;10.93;11.74;16.24;23.95;25.79;16.27;18.0;11.55;20.99;15.02;6.92;12.15;8.92;8.42;16.64;15.32;8.77;8.22;9.86;5.94;7.63;10.6;9.15;9.18;9.26;11.83;9.28;4.27;10.6;7.28;10.03;8.38;10.59;15.62;15.22;10.84;9.16;10.94;19.24;11.08;8.06;16.57;8.99;5.3;10.12;10.62;13.78;11.25;10.96;6.15;13.34;16.39;14.56;3.19;6.47;19.89;34.01;23.07;19.35;22.85;23.21;20.25;19.8;20.49;17.6;20.14;13.47;14.12;12.34;8.49;11.76;11.08;9.28;17.94;10.75;15.93;7.89;6.4;14.31;13.22;15.88;10.2;9.74;18.44;14.75;15.24;11.01;15.84;16.5;7.36;11.85;9.99;15.61;26.02;14.58;19.16;16.66;19.02;22.61;9.75;17.49;17.32;24.94;9.7;22.42;20.58;13.4;16.07;14.17;14.32;12.87;15.19;23.78;10.55;16.06;24.89;11.16;13.84;13.23;15.27;17.17;11.59;11.65;14.19;10.18;15.46;9.99;9.37;15.99;21.02;23.01;23.68;14.15;17.01;12.42;15.4;14.1;13.73;11.82;7.1;19.29;10.02;15.55;9.85;6.4;7.41;9.64;10.89;8.66;9.42;13.0;9.36;10.81;11.49;11.78;18.46;10.02;14.89;9.54;7.16;7.79;7.51;12.58;7.06;10.08;11.28;8.02;8.28;9.52;13.13;8.51;9.91;17.44;12.84;10.85;4.73;6.99;7.42;11.36;8.46;5.26;2.87;6.09;12.57;10.19;9.04;5.19;5.89;4.23;3.55;7.36;7.91;6.02;7.96;6.08;8.29;5.08;5.27;5.07;3.53;8.65;1.79;4.02;8.67;7.34;6.98;4.33;12.51;14.34;17.19;27.78;21.84;7.81;9.05;9.4;9.83;8.83;3.61;8.12;10.77;15.38;12.3;14.45;9.4;7.61;8.73;11.27;7.06;14.63;17.0;10.6;11.86;9.16;12.78;11.42;32.97;41.42;30.63;12.24;16.61;16.2;13.96;10.43;19.42;17.05;6.4;12.09;11.43;11.42;16.24;22.06;19.36;27.1;18.08;15.79;16.12;17.05;19.64;17.82;18.73;12.26;11.58;17.92;19.63;11.03;18.61;22.0;13.42;14.99;12.8;26.93;24.23;23.92;17.8;16.18;16.4;23.04;18.77;22.92;24.91;33.02;52.85;57.53;75.07;58.67;65.52;37.32;39.46;50.29;53.04;40.2;46.19;37.23;35.05;45.05;62.29;29.63;18.62;28.66;24.54;30.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;10;15;9;10;12;12;8;9;9;8;13;8;10;7;10;6;9;10;8;11;10;12;13;9;13;20 12;14;7;11;5;8;6;8;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;9;7;10;9;11;12;8;12;20 12;14;7;11;5;8;6;8;9;14;8;9;11;11;7;8;8;7;12;7;9;6;9;5;8;9;7;10;9;11;12;8;12;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_F:TYR.7-.;7SO8_F:TRP.8-.;7SO8_F:THR.10-.;7SO8_F:ARG.11-.;7SO8_F:ALA.12-.;7SO8_F:LEU.13-.;7SO8_F:CYS.14-.;7SO8_F:ILE.17-.;7SO8_F:LYS.43-.;7SO8_F:TRP.46-.;7SO8_F:LEU.47-.;7SO8_F:LYS.50-.;7SO8_F:PHE.51-.;7SO8_F:PHE.57-.;7SO8_F:PRO.58-.;7SO8_F:ASN.59-.;7SO8_F:LEU.60-.;7SO8_F:PRO.61-.;7SO8_F:TYR.62-.;7SO8_F:THR.71-.;7SO8_F:GLN.72-.;7SO8_F:SER.73-.;7SO8_F:LYS.74-.;7SO8_F:ALA.75-.;7SO8_F:ILE.76-.;7SO8_F:GLU.101-.;7SO8_F:THR.105-.;7SO8_F:HIS.108-.;7SO8_F:GLU.109-.;7SO8_F:PHE.112-.;7SO8_F:TYR.116-.;7SO8_F:ASN.208-.;7SO8_F:TYR.210-.;7SO8_Q:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 20.0 20.0 0.0 False 12.61;32.52;34.21;39.39;37.68;21.29;23.69;33.08;30.61;30.68;26.44;28.88;28.09;29.09;33.03;20.25;19.9;24.39;26.13;25.09 12.610000610351562;32.52000045776367;34.209999084472656;39.38999938964844;37.68000030517578;21.290000915527344;23.690000534057617;33.08000183105469;30.610000610351562;30.68000030517578;26.440000534057617;28.8799991607666;28.09000015258789;29.09000015258789;33.029998779296875;20.25;19.899999618530273;24.389999389648438;26.130001068115234;25.09000015258789 10.890000343322754;11.710000038146973;11.199999809265137;10.845000267028809;11.199999809265137;14.210000038146973;15.334999561309814;17.09000015258789;23.68000030517578;16.770000457763672;18.0;18.3100004196167;19.545000076293945;17.010000228881836;16.255001068115234;15.989999771118164;15.959999561309814;16.255001068115234;16.270000457763672;15.84000015258789 False 20.0 20.0 0.0 0.7131147384643555 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_R 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__3__1.C_2.F__2.Q_2.R 7so8 3 artifact 42 20 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.Q;2.R F;F 2;2 7so8__3__2.R 2 R GSH SMALLMOLECULE cofactor 11 59.3505;50.897000000000006;56.50515 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 13 1.C_106_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.F_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;2.F_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;2.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;2.F_73_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;2.F_74_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.F_74_type:salt_bridges__lig_group:carboxylate__protispos:True;2.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_50_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.F_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.C;2.F E;F 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 2.BA;1.Y;2.Q F;E;F 5;5;2 2.F_73_72;2.F_59_58;2.F_46_45;2.F_74_73;2.F_50_49;2.F_60_59;1.C_106_105 1.C_102_101;1.C_106_105;2.F_7_6;2.F_8_7;2.F_12_11;2.F_13_12;2.F_43_42;2.F_46_45;2.F_47_46;2.F_50_49;2.F_58_57;2.F_59_58;2.F_60_59;2.F_61_60;2.F_71_70;2.F_72_71;2.F_73_72;2.F_74_73;2.F_105_104;2.F_109_108;2.F_112_111;2.F_116_115;2.F_208_207;2.F_210_209 15.0 0.71 18.0 0.99 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '367', '117'] ['59.03', '61.37', '73.68', '72.45', '54.14', '22.03'] ['21.24', '18.26', '30.09', '30.07', '8.61', '18.54'] ['4.51', '0.99', '0.24', '1.19', '6.02', '1.12'] ['1.82', '0.30', '0.91', '0.91', '0.82', '4.27'] ['67.79', '-111.50', '-168.44', '12.26', '-120.88', '-45.38'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.10'] ['1.23'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.00'] ['2.43'] ['118.47'] ['HN11'] ['1.69'] ['0.40'] ['161'] Fail GSH -1864046 11 7SO8__O__GSH 0.756 0.317 51.25 1.0 20.0 1.0 G 302.0 O 2.0 . True 0.087;0.094;0.08;0.099;0.089;0.122;0.077;0.156;0.128;0.073;0.085;0.1;0.094;0.095;0.092;0.142;0.105;0.092;0.074;0.086;0.121;0.074;0.095;0.135;0.084;0.083;0.112;0.115;0.123;0.101;0.085;0.092;0.099;0.067;0.093;0.072 -0.898;-0.719;-0.949;-0.914;-0.738;-0.44;-0.883;0.305;-0.654;-1.15;-1.122;-1.028;-0.798;-0.779;-0.658;-0.011;-0.753;-0.658;-1.005;-0.842;-0.649;-1.005;-0.779;-0.025;-0.879;-1.068;-0.387;-0.352;-0.623;-0.826;-0.713;-0.782;-0.664;-1.13;-0.788;nan 0.962;0.969;0.948;0.967;0.976;0.958;0.985;0.914;0.927;0.971;0.971;0.939;0.954;0.942;0.973;0.917;0.954;0.97;0.985;0.969;0.92;0.967;0.959;0.952;0.969;0.965;0.932;0.949;0.943;0.961;0.982;0.958;0.95;0.983;0.955;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.57;5.75;7.8;10.06;4.32;9.23;10.72;9.33;8.99;11.47;12.16;14.6;8.69;11.92;14.18;11.26;11.43;12.74;14.75;14.34;10.7;14.9;20.31;17.5;14.72;11.0;10.97;16.48;12.28;10.09;13.4;9.83;15.98;12.05;13.31;6.71;9.57;5.84;7.03;11.59;5.1;11.99;5.34;6.08;8.23;11.3;8.15;12.75;11.0;5.83;7.73;8.24;7.26;14.86;16.35;16.98;17.52;8.61;8.61;8.82;9.34;11.43;13.03;15.66;16.23;27.34;23.33;18.72;18.03;15.69;35.95;36.86;34.2;26.88;26.07;19.49;22.84;18.85;11.63;18.77;17.76;19.09;12.74;9.39;12.95;12.29;8.11;6.79;10.61;9.97;14.52;15.07;11.4;21.75;15.42;16.73;17.52;20.72;15.53;21.26;15.1;9.58;12.27;10.86;12.79;10.46;8.87;20.92;12.33;17.58;8.8;13.57;11.64;15.74;14.86;11.65;9.37;12.57;20.29;6.54;9.84;11.42;12.42;8.34;6.89;8.13;10.76;8.28;11.36;11.39;11.79;14.68;12.56;6.98;14.4;15.12;6.35;7.54;10.89;11.85;9.3;13.47;9.08;15.9;21.48;27.61;20.69;9.32;12.22;10.23;12.11;8.35;9.91;12.57;8.7;3.64;8.66;9.94;8.93;13.73;13.72;4.97;11.14;8.38;11.0;10.55;9.44;9.0;10.8;15.05;13.05;12.42;12.41;13.78;14.46;9.03;14.98;10.83;17.18;15.53;15.59;23.18;14.95;22.7;33.25;19.33;33.09;16.71;18.0;14.13;7.81;6.3;11.53;15.74;12.72;13.04;10.04;7.39;11.53;10.72;10.25;7.06;6.96;8.9;18.36;18.31;16.22;13.31;16.97;10.82;11.74;20.54;15.46;11.49;14.37;14.53;17.88;14.17;12.4;21.15;7.35;13.37;10.72;17.27;13.68;15.72;17.22;12.29;12.24;14.87;12.64;13.66;9.56;22.52;12.74;9.65;11.6;19.61;18.03;15.98;18.37;29.12;18.48;23.1;16.61;17.92;18.32;14.58;32.95;21.0;16.17;25.16;28.49;41.09;37.32;49.82;16.26;6.69;12.69;11.69;13.9;10.58;13.43;8.54;12.72;16.23;8.78;12.82;17.18;13.01;19.95;12.92;11.78;11.29;11.23;12.74;11.64;4.8;14.39;16.97;14.65;6.49;13.34;17.48;14.49;15.4;12.77;19.14;18.91;16.23;11.0;19.21;16.17;12.7;14.18;11.12;7.96;11.23;13.65;13.48;13.63;13.9;14.82;88.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;8;10;15;9;10;12;12;8;9;9;8;7;11;10;6;12;12;8;8;8;13;10;9;7;9;13;6;9;1 12;14;7;11;5;8;6;7;9;14;8;9;11;11;7;8;8;7;6;10;9;5;11;11;7;7;7;12;9;8;6;8;12;5;8;1 12;14;7;11;5;8;6;7;9;14;8;9;11;11;7;8;8;7;6;10;9;5;11;11;7;7;7;12;9;8;6;8;12;5;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_D:TYR.7-.;7SO8_D:TRP.8-.;7SO8_D:THR.10-.;7SO8_D:ARG.11-.;7SO8_D:ALA.12-.;7SO8_D:LEU.13-.;7SO8_D:CYS.14-.;7SO8_D:VAL.35-.;7SO8_D:LYS.43-.;7SO8_D:TRP.46-.;7SO8_D:LEU.47-.;7SO8_D:LYS.50-.;7SO8_D:PHE.51-.;7SO8_D:PHE.57-.;7SO8_D:PRO.58-.;7SO8_D:ASN.59-.;7SO8_D:LEU.60-.;7SO8_D:PRO.61-.;7SO8_D:SER.73-.;7SO8_D:HIS.108-.;7SO8_D:GLU.109-.;7SO8_D:ALA.110-.;7SO8_D:PHE.111-.;7SO8_D:PHE.112-.;7SO8_D:THR.113-.;7SO8_D:VAL.114-.;7SO8_D:THR.115-.;7SO8_D:TYR.116-.;7SO8_D:GLU.117-.;7SO8_D:ILE.206-.;7SO8_D:CYS.207-.;7SO8_D:ASN.208-.;7SO8_D:TYR.210-.;7SO8_D:ALA.211-.;7SO8_E:ASP.106-.;7SO8_N:AG..-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 48.84;64.79;53.62;58.22;42.66;64.37;61.26;74.53;64.23;86.18;57.0;50.67;37.14;43.48;44.34;49.16;42.2;27.76;34.81;19.83 48.84000015258789;64.78999328613281;53.619998931884766;58.220001220703125;42.65999984741211;64.37000274658203;61.26000213623047;74.52999877929688;64.22999572753906;86.18000030517578;57.0;50.66999816894531;37.13999938964844;43.480003356933594;44.34000015258789;49.15999984741211;42.20000076293945;27.760000228881836;34.80999755859375;19.829999923706055 18.114999771118164;18.339999198913574;17.920000076293945;18.030000686645508;15.59000015258789;21.149999618530273;21.479999542236328;19.579999923706055;19.235000610351562;17.520000457763672;15.899999618530273;14.600000381469727;14.720000267028809;14.470000267028809;13.25499963760376;13.904999732971191;14.34000015258789;14.369999885559082;14.399999618530273;14.735000133514404 False 20.0 20.0 0.0 0.7154526710510254 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_O 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__4__1.D__1.N_1.O 7so8 4 ion 26 7 1.D G 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D G 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.N;1.O G;G 4;2 7so8__4__1.O 1 O GSH SMALLMOLECULE cofactor 11 21.768099999999997;40.96640000000001;4.950900000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 7 1.D_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.D_109_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_43_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D G 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.D G 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.N;1.Z G;G 4;5 1.D_60_59;1.D_50_49;1.D_109_108;1.D_46_45;1.D_59_58;1.D_43_42 1.D_7_6;1.D_8_7;1.D_12_11;1.D_13_12;1.D_43_42;1.D_46_45;1.D_47_46;1.D_50_49;1.D_58_57;1.D_59_58;1.D_60_59;1.D_61_60;1.D_109_108;1.D_112_111;1.D_113_112;1.D_116_115;1.D_208_207;1.D_210_209 15.0 0.76 18.0 0.78 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['55', '677', '439', '439', '42', '47', '367', '928', '1831', '3406', '3314', '89', '89', '117', '116'] ['65.79', '69.11', '55.74', '57.25', '62.82', '45.92', '52.29', '65.69', '66.43', '52.15', '51.98', '71.63', '71.16', '46.68', '59.10'] ['14.52', '13.31', '24.12', '23.35', '23.51', '20.10', '8.86', '3.90', '3.55', '18.48', '18.52', '33.33', '34.70', '6.93', '6.52'] ['16.50', '6.48', '0.15', '0.22', '14.62', '0.07', '0.33', '44.41', '39.06', '0.07', '0.33', '8.32', '7.56', '30.27', '45.69'] ['0.00', '0.30', '2.73', '2.73', '0.00', '2.13', '0.54', '0.00', '0.00', '1.67', '1.66', '4.49', '4.49', '0.00', '0.00'] ['-79.79', '99.40', '42.15', '-138.66', '-143.57', '95.48', '-114.53', '-108.01', '72.25', '94.80', '-85.42', '-137.47', '42.32', '-110.78', '119.52'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.06'] ['1.23'] Fail GSH -1864047 12 7SO8__I__GSH 0.769 0.247 49.78 1.0 20.0 1.0 A 301.0 I 2.0 . True 0.098;0.111;0.105;0.101;0.12;0.153;0.084;0.104;0.093;0.093;0.078;0.077;0.128;0.088;0.078;0.071;0.071;0.074;0.117;0.155;0.095;0.098;0.089;0.095;0.093;0.085;0.114;0.216;0.123;0.086;0.098;0.108;0.205;0.081;0.065;0.062;0.075 -0.684;-0.37;-0.51;-0.885;-0.187;0.131;-0.734;-0.673;-1.121;-1.121;-1.1;-0.913;-0.227;-1.066;-0.896;-1.107;-1.246;-1.005;-0.333;-0.2;-0.632;-0.723;-0.892;-0.685;-0.88;-0.861;-0.371;0.607;-0.235;-1.106;-0.436;-0.535;0.374;-1.016;-1.165;-1.376;-1.057 0.951;0.961;0.971;0.958;0.973;0.908;0.974;0.955;0.941;0.944;0.953;0.968;0.965;0.97;0.957;0.973;0.967;0.977;0.968;0.934;0.952;0.958;0.956;0.962;0.946;0.938;0.952;0.922;0.965;0.95;0.973;0.945;0.899;0.976;0.973;0.985;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.73;9.85;8.53;12.21;9.87;8.95;6.97;11.59;12.88;5.84;12.04;19.09;10.61;15.14;11.69;13.99;6.79;11.01;12.86;11.41;12.65;10.62;14.17;14.62;14.43;13.26;10.06;11.67;10.67;10.05;13.67;8.37;26.61;9.91;13.02;11.93;12.92;13.62;10.06;12.75;14.33;9.73;8.8;10.23;16.82;15.61;12.65;14.4;13.54;10.71;26.65;26.31;18.67;25.24;31.12;36.72;19.2;20.96;10.19;13.0;16.04;11.91;10.61;23.11;24.18;30.83;25.21;32.67;30.58;22.77;35.0;24.66;27.54;24.08;19.27;22.02;18.43;13.14;10.54;15.09;22.23;19.6;26.82;14.99;13.46;18.37;15.21;11.82;10.47;14.41;16.91;7.23;11.48;12.52;14.77;8.47;13.11;19.12;15.94;22.32;16.68;18.59;13.95;22.95;15.21;11.75;11.03;15.18;11.49;15.14;15.07;20.36;25.3;29.18;8.51;14.5;9.4;11.68;17.15;16.16;9.14;6.74;14.06;11.23;12.3;11.16;10.18;15.98;17.41;17.03;5.02;8.69;4.8;11.77;10.23;11.0;9.94;11.56;7.48;5.35;10.83;14.08;20.1;15.98;16.45;8.83;12.45;10.77;4.45;10.46;15.75;11.16;12.14;13.45;16.0;8.31;9.38;16.38;9.56;7.74;12.21;14.44;15.75;14.71;14.97;8.71;34.34;47.08;51.73;46.0;16.52;14.01;15.32;21.28;7.38;14.06;11.3;14.43;16.1;14.68;13.77;5.15;13.14;11.47;13.99;9.63;19.09;9.71;18.73;15.04;10.99;21.86;17.01;15.98;13.89;23.37;15.64;9.88;15.86;13.82;14.65;15.16;12.41;17.9;10.8;14.79;15.54;16.94;10.96;16.59;13.55;10.91;11.12;10.41;15.16;13.42;11.5;16.43;14.55;16.16;16.51;15.88;14.55;23.58;23.34;19.24;16.49;23.41;21.16;26.42;16.66;21.52;17.63;22.64;23.7;22.22;54.34;52.74;43.09;22.36;13.99;17.62;13.1;11.53;21.42;20.23;21.32;29.43;11.93;19.67;18.01;11.34;10.73;21.93;18.44;15.99;25.67;12.96;11.85;14.44;14.75;6.96;17.87;13.19;17.06;15.95;13.46;14.93;24.65;30.51;17.42;32.34;29.92;18.61;20.98;36.43;51.27;55.36;39.31;30.01;14.42;16.75;15.95;12.85;22.99;21.12;21.32;19.78;21.81;25.6;21.25;16.66;14.41;16.26;13.42;12.15;17.11;9.71;13.76;12.0;10.31;15.35;11.36;6.75;7.84;11.81;12.08;12.7;14.56;15.43;9.95;21.19;4.63;18.14 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;8;10;10;12;8;9;9;8;8;10;7;11;10;6;12;12;8;8;8;13;10;11;9;7;9;10;13;6;10;9 12;14;7;11;5;8;6;7;9;9;11;7;8;8;7;7;9;6;10;9;5;11;11;7;7;7;12;9;10;8;6;8;9;12;5;9;8 12;14;7;11;5;8;6;7;9;9;11;7;8;8;7;7;9;6;10;9;5;11;11;7;7;7;12;9;10;8;6;8;9;12;5;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_A:TYR.7-.;7SO8_A:TRP.8-.;7SO8_A:THR.10-.;7SO8_A:ARG.11-.;7SO8_A:ALA.12-.;7SO8_A:LEU.13-.;7SO8_A:CYS.14-.;7SO8_A:VAL.35-.;7SO8_A:LYS.43-.;7SO8_A:LYS.50-.;7SO8_A:PHE.57-.;7SO8_A:PRO.58-.;7SO8_A:ASN.59-.;7SO8_A:LEU.60-.;7SO8_A:PRO.61-.;7SO8_A:THR.71-.;7SO8_A:GLN.72-.;7SO8_A:SER.73-.;7SO8_A:HIS.108-.;7SO8_A:GLU.109-.;7SO8_A:ALA.110-.;7SO8_A:PHE.111-.;7SO8_A:PHE.112-.;7SO8_A:THR.113-.;7SO8_A:VAL.114-.;7SO8_A:THR.115-.;7SO8_A:TYR.116-.;7SO8_A:GLU.117-.;7SO8_A:HIS.118-.;7SO8_A:ILE.206-.;7SO8_A:CYS.207-.;7SO8_A:ASN.208-.;7SO8_A:LYS.209-.;7SO8_A:TYR.210-.;7SO8_A:ALA.211-.;7SO8_G:GLN.103-.;7SO8_G:ASP.106-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 48.92;62.28;52.0;36.26;40.07;56.2;52.28;40.43;34.15;51.11;56.07;53.39;40.47;50.61;36.38;67.68;60.76;57.68;40.42;58.47 48.92000198364258;62.28000259399414;52.0;36.26000213623047;40.06999969482422;56.20000076293945;52.28000259399414;40.43000030517578;34.14999771118164;51.1099967956543;56.06999969482422;53.38999938964844;40.470001220703125;50.6099967956543;36.380001068115234;67.68000030517578;60.76000213623047;57.68000030517578;40.42000198364258;58.470001220703125 21.664999961853027;23.354999542236328;20.200000762939453;17.3700008392334;17.899999618530273;23.40999984741211;23.579999923706055;21.52999973297119;18.73000144958496;19.200000762939453;20.610000610351562;16.914999961853027;15.625000476837158;19.200000762939453;17.130000114440918;16.06999969482422;19.145000457763672;16.44999885559082;15.979999542236328;18.84000015258789 False 20.0 20.0 0.0 0.7369608879089355 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_I 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__1__1.A__1.I 7so8 1 artifact 20 7 1.A A 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.I A 2 7so8__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 23.999599999999997;0.8010999999999999;81.48775 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 20 7 1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_7_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_59_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_208_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True 1.A A 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.A;1.G A;B 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.W A 5 1.A_60_59;1.A_7_6;1.A_208_207;1.A_73_72;1.A_59_58 1.A_7_6;1.A_8_7;1.A_10_9;1.A_12_11;1.A_13_12;1.A_43_42;1.A_59_58;1.A_60_59;1.A_61_60;1.A_72_71;1.A_73_72;1.A_109_108;1.A_112_111;1.A_113_112;1.A_115_114;1.A_116_115;1.A_117_116;1.A_208_207;1.A_210_209;1.G_106_105 15.0 0.71 18.0 0.82 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '928', '1831', '3406', '117', '116', '1178', '1624', '285', '285'] ['72.23', '76.00', '67.27', '68.09', '54.67', '137.12', '137.60', '56.01', '29.59', '44.54', '166.60', '171.48', '76.99', '77.23'] ['12.82', '13.33', '26.56', '25.88', '9.30', '6.28', '6.45', '27.14', '18.57', '26.66', '10.36', '9.13', '10.99', '10.97'] ['27.93', '3.38', '1.63', '0.46', '5.77', '21.82', '20.72', '0.27', '8.70', '16.90', '0.64', '0.10', '3.60', '2.79'] ['0.00', '0.59', '2.51', '2.28', '0.82', '0.00', '0.00', '4.76', '1.71', '0.00', '0.34', '0.18', '0.70', '0.70'] ['-91.21', '88.68', '29.12', '-150.99', '-122.71', '-36.27', '143.81', '-77.65', '37.80', '-87.04', '-6.37', '177.90', '88.86', '-90.94'] ['HA31', 'HA2', 'HB23'] ['1.61', '1.61', '2.19'] ['0.45', '0.45', '0.42'] ['99', '99', '128'] Fail GSH -1864048 13 7SO8__J__GSH 0.83 0.172 41.26 1.0 20.0 1.0 C 301.0 J 2.0 . True 0.075;0.097;0.075;0.098;0.088;0.105;0.091;0.085;0.12;0.082;0.099;0.093;0.09;0.077;0.095;0.078;0.08;0.094;0.096;0.101;0.074;0.108;0.081;0.081;0.1;0.082;0.118;0.07;0.108;0.165;0.126;0.079;0.077;0.119;0.083;0.059;0.091;0.072;0.092 -1.133;-0.657;-1.037;-0.928;-0.756;-0.753;-0.585;-1.125;-0.761;-0.937;-0.864;-0.641;-0.84;-1.002;-0.899;-0.939;-1.295;-0.649;-0.92;-0.58;-1.039;-0.821;-0.881;-1.043;-0.685;-0.914;-0.41;-1.125;-0.488;-0.067;-0.186;-0.84;-1.014;-0.273;-0.845;-1.266;-0.957;-1.09;-0.803 0.962;0.956;0.97;0.96;0.966;0.958;0.971;0.974;0.935;0.954;0.964;0.973;0.959;0.972;0.971;0.972;0.98;0.95;0.976;0.961;0.966;0.942;0.966;0.96;0.94;0.971;0.963;0.975;0.959;0.94;0.945;0.967;0.974;0.953;0.984;0.981;0.976;0.972;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.71;13.21;10.7;8.55;10.88;11.23;14.15;9.17;15.96;15.98;14.47;7.54;11.85;11.56;9.13;8.18;9.78;15.17;11.05;9.24;13.23;6.32;13.64;10.32;10.2;12.51;12.16;7.55;7.76;12.39;12.34;19.91;12.98;12.82;6.23;12.87;6.77;8.26;6.97;16.16;10.31;17.6;16.59;7.74;12.31;5.53;12.41;10.87;8.28;8.92;13.78;11.17;5.42;12.92;17.74;19.17;20.5;10.64;15.69;5.44;6.6;10.75;17.64;14.25;10.54;15.48;16.33;11.57;11.97;9.06;11.29;11.87;10.49;14.12;21.12;12.39;13.31;6.01;12.04;11.55;9.75;9.05;14.84;6.93;10.37;14.99;13.56;17.31;7.94;8.49;12.18;11.39;8.97;14.85;13.49;8.32;7.93;9.76;11.79;11.11;12.01;12.26;11.33;8.37;8.41;7.06;8.85;5.72;8.75;15.34;13.34;13.96;12.23;10.58;8.65;6.03;9.84;7.58;9.98;9.67;17.24;10.25;9.58;11.14;7.18;12.75;7.75;7.56;8.36;8.12;6.89;6.14;5.05;8.32;6.98;7.9;7.91;11.24;6.98;8.21;9.09;14.67;9.53;11.49;8.09;3.42;7.27;10.36;11.12;7.88;11.27;9.55;5.63;7.02;4.66;6.61;6.06;4.0;6.03;13.09;9.52;8.83;6.52;10.89;13.6;14.61;11.88;12.5;17.35;16.1;9.58;10.18;11.89;8.63;12.85;10.7;11.58;12.6;12.01;12.66;11.85;25.39;48.69;47.44;38.99;8.44;9.38;10.57;12.9;3.06;7.28;11.12;16.53;13.88;9.97;10.49;11.71;7.85;10.41;6.4;6.28;11.58;13.29;14.5;12.71;13.75;21.95;15.92;23.64;17.44;18.23;13.43;11.86;13.11;11.55;11.56;15.49;26.71;7.99;6.56;9.81;9.23;17.76;13.0;10.98;11.63;7.25;10.24;12.57;9.76;17.34;6.4;5.7;10.3;16.76;8.8;12.21;6.83;10.09;16.45;8.68;11.73;15.78;10.8;14.44;13.23;9.92;15.76;17.27;14.01;22.06;47.09;46.65;53.02;16.79;13.52;14.13;19.4;10.8;24.12;20.8;25.49;27.82;27.38;11.96;11.38;14.42;17.06;8.0;12.19;14.39;20.97;18.09;8.88;14.94;15.07;18.73;17.73;18.13;13.29;14.59;14.67;18.67;16.85;15.43;19.17;19.38;13.72;18.28;17.26;15.66;10.16;7.4;9.07;9.14;6.7;6.85;7.14;6.16;7.34;12.14;10.07;5.7;6.32;5.68;4.65;4.15;3.46;5.03;6.29;7.37;4.87;7.79;6.24;11.27;6.01;3.71;9.17;9.59;8.44;11.78;5.69;12.68;26.22;22.78 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;9;10;9;9;8;13;8;10;7;10;6;9;8;11;10;6;12;12;8;8;8;13;10;11;7;9;13;6;7;10;8;9 12;14;7;11;5;8;6;8;9;8;8;7;12;7;9;6;9;5;8;7;10;9;5;11;11;7;7;7;12;9;10;6;8;12;5;6;9;7;8 12;14;7;11;5;8;6;8;9;8;8;7;12;7;9;6;9;5;8;7;10;9;5;11;11;7;7;7;12;9;10;6;8;12;5;6;9;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_B:TYR.7-.;7SO8_B:TRP.8-.;7SO8_B:THR.10-.;7SO8_B:ARG.11-.;7SO8_B:ALA.12-.;7SO8_B:LEU.13-.;7SO8_B:CYS.14-.;7SO8_B:ILE.17-.;7SO8_B:LYS.43-.;7SO8_B:ASN.59-.;7SO8_B:LEU.60-.;7SO8_B:PRO.61-.;7SO8_B:TYR.62-.;7SO8_B:THR.71-.;7SO8_B:GLN.72-.;7SO8_B:SER.73-.;7SO8_B:LYS.74-.;7SO8_B:ALA.75-.;7SO8_B:ILE.76-.;7SO8_B:THR.105-.;7SO8_B:HIS.108-.;7SO8_B:GLU.109-.;7SO8_B:ALA.110-.;7SO8_B:PHE.111-.;7SO8_B:PHE.112-.;7SO8_B:THR.113-.;7SO8_B:VAL.114-.;7SO8_B:THR.115-.;7SO8_B:TYR.116-.;7SO8_B:GLU.117-.;7SO8_B:HIS.118-.;7SO8_B:CYS.207-.;7SO8_B:ASN.208-.;7SO8_B:TYR.210-.;7SO8_B:ALA.211-.;7SO8_H:CYS.102-.;7SO8_H:GLN.103-.;7SO8_H:THR.105-.;7SO8_H:ASP.106-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 34.97;35.16;23.51;17.78;17.45;35.65;45.17;44.66;44.4;71.96;55.35;54.24;54.96;47.62;48.34;54.85;28.68;37.36;34.57;38.62 34.970001220703125;35.15999984741211;23.510000228881836;17.780000686645508;17.44999885559082;35.64999771118164;45.16999816894531;44.65999984741211;44.400001525878906;71.95999908447266;55.349998474121094;54.2400016784668;54.96000289916992;47.619998931884766;48.34000015258789;54.849998474121094;28.68000030517578;37.36000061035156;34.56999969482422;38.619998931884766 11.329999923706055;11.329999923706055;11.289999961853027;11.360000133514404;11.170000076293945;12.260000228881836;14.654999732971191;15.474999904632568;14.469999313354492;17.309999465942383;16.274999618530273;17.44499969482422;18.005001068115234;14.959999561309814;14.390000343322754;17.260000228881836;15.214999675750732;15.489999771118164;15.575000286102295;14.5 False 20.0 20.0 0.0 0.7524681091308594 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_J 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__2__1.B_1.H__1.J 7so8 2 artifact 19 7 1.B;1.H C;D 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.H C;D 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.J C 2 7so8__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 25.162200000000002;-0.91905;26.478749999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 7 1.B_60_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_73_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_13_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.B;1.H C;D 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.B;1.H C;D 1;1 219;219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0;Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.DA;1.X D;C 5;5 1.B_60_59;1.B_74_73;1.B_73_72;1.B_72_71;1.B_13_12;1.H_106_105 1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_59_58;1.B_60_59;1.B_61_60;1.B_71_70;1.B_72_71;1.B_73_72;1.B_74_73;1.B_109_108;1.B_112_111;1.B_113_112;1.B_116_115;1.B_117_116;1.B_210_209;1.H_102_101;1.H_106_105 15.0 0.69 18.0 1.18 23.0 ['N1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '928', '1831', '3406', '3314', '89', '89', '117', '116', '1178', '1624', '285', '285'] ['57.63', '125.86', '126.49', '52.35', '52.19', '74.18', '73.62', '66.52', '62.53', '31.34', '31.63', '63.81', '64.18'] ['44.45', '5.46', '5.45', '18.72', '18.67', '33.44', '34.81', '18.57', '11.43', '7.22', '6.18', '18.37', '17.24'] ['4.77', '33.13', '31.89', '0.13', '0.09', '5.79', '5.05', '45.62', '38.03', '4.45', '2.58', '16.22', '18.94'] ['2.38', '0.00', '0.00', '1.73', '1.81', '1.12', '1.12', '0.00', '0.00', '0.25', '0.37', '0.00', '0.00'] ['35.70', '47.58', '-132.63', '93.84', '-86.28', '-140.08', '39.81', '-0.87', '-127.19', '-142.55', '37.33', '-67.43', '112.20'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.94'] ['-2.99'] ['106.35'] ['HA32'] ['1.98'] ['0.45'] ['94'] Fail GSH -1864050 15 7SO8__P__GSH 0.812 0.229 40.73 1.0 20.0 1.0 H 301.0 P 2.0 . True 0.08;0.081;0.073;0.084;0.081;0.151;0.068;0.087;0.124;0.087;0.104;0.117;0.14;0.096;0.089;0.095;0.095;0.096;0.082;0.093;0.134;0.124;0.123;0.104;0.094;0.08;0.118;0.089;0.155;0.113;0.072;0.119;0.15;0.098;0.086 -1.035;-0.986;-1.072;-1.129;-0.881;0.094;-1.074;-0.992;-0.708;-0.862;-0.772;-0.801;0.07;-0.76;-0.709;-0.736;-0.937;-0.589;-0.873;-0.727;-0.478;-0.116;-0.251;-0.609;-0.703;-1.124;-0.281;-0.859;-0.2;-0.603;-0.989;-0.366;-0.36;-0.684;-0.792 0.969;0.958;0.975;0.967;0.965;0.89;0.985;0.946;0.93;0.948;0.963;0.94;0.943;0.941;0.951;0.957;0.944;0.952;0.965;0.971;0.917;0.94;0.949;0.944;0.977;0.98;0.98;0.949;0.942;0.925;0.976;0.94;0.943;0.943;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.87;11.92;13.29;18.32;4.33;11.86;7.59;9.8;14.95;14.48;11.92;8.6;13.6;12.26;11.26;10.24;11.08;13.63;17.76;19.23;13.8;22.09;12.1;14.75;16.36;16.3;11.2;14.52;10.86;10.01;10.42;7.18;10.72;12.64;8.08;9.02;7.39;5.13;8.94;7.2;6.91;6.23;4.01;4.28;9.67;9.51;8.3;13.93;4.71;9.29;11.15;10.64;12.99;19.18;12.01;18.46;18.79;9.19;9.97;6.84;10.8;11.13;9.71;17.22;20.21;18.8;22.41;25.27;18.64;16.49;15.71;12.18;21.18;30.49;11.44;13.94;7.48;10.88;19.41;22.72;13.62;15.89;16.28;17.06;18.24;16.25;14.67;23.7;15.6;16.26;15.69;15.38;9.81;10.26;11.1;14.92;14.13;14.86;14.97;11.18;13.75;19.16;19.0;18.21;17.64;20.04;15.99;17.45;13.15;31.05;21.26;21.25;16.1;18.98;15.93;17.49;15.9;19.84;15.41;12.43;13.83;13.8;16.2;17.23;15.71;19.3;11.6;14.02;9.51;13.04;14.86;16.54;17.22;23.51;20.75;17.53;17.69;23.73;19.65;21.62;9.17;15.49;7.1;10.67;17.95;15.6;19.87;16.43;12.24;16.78;13.89;21.83;15.21;17.0;7.06;11.85;9.73;13.15;14.18;21.5;10.97;6.57;6.47;7.66;9.9;8.87;9.7;11.37;13.45;18.76;14.64;13.91;7.83;7.93;7.07;14.85;9.06;8.07;10.05;13.43;18.4;17.1;9.1;21.69;25.09;29.24;38.72;7.64;20.96;23.04;21.59;9.16;12.61;14.44;17.2;19.76;12.0;12.77;7.97;6.3;18.74;11.94;14.53;13.25;19.66;18.3;16.24;14.52;15.07;24.19;8.73;12.28;8.29;14.99;12.13;16.19;18.19;9.88;16.05;22.88;22.95;12.01;17.58;15.74;14.12;13.05;23.27;7.97;16.18;16.88;15.87;17.34;16.8;13.31;11.61;9.27;17.31;24.16;25.49;14.88;19.68;16.29;16.7;21.0;18.57;21.01;16.57;20.6;28.23;21.47;8.81;16.08;33.85;57.79;57.29;61.74;15.39;12.12;11.65;14.83;11.78;4.18;13.35;14.8;10.74;15.34;14.96;14.69;14.31;11.11;17.94;18.57;16.04;13.78;17.55;24.62;19.09;13.72;20.8;14.29;17.32;11.36;17.06;32.44;35.98;18.1;34.24;16.52;16.4;14.4;16.77;14.97;29.55;13.9;16.46;14.92;13.29;21.84;17.05;20.01;18.85;15.97;13.31;14.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;8;12;6;9;7;8;10;15;9;10;12;12;8;9;9;8;7;11;10;6;12;12;8;8;8;13;10;9;7;9;10;13;6 12;14;7;11;5;8;6;7;9;14;8;9;11;11;7;8;8;7;6;10;9;5;11;11;7;7;7;12;9;8;6;8;9;12;5 12;14;7;11;5;8;6;7;9;14;8;9;11;11;7;8;8;7;6;10;9;5;11;11;7;7;7;12;9;8;6;8;9;12;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7SO8_E:TYR.7-.;7SO8_E:TRP.8-.;7SO8_E:THR.10-.;7SO8_E:ARG.11-.;7SO8_E:ALA.12-.;7SO8_E:LEU.13-.;7SO8_E:CYS.14-.;7SO8_E:VAL.35-.;7SO8_E:LYS.43-.;7SO8_E:TRP.46-.;7SO8_E:LEU.47-.;7SO8_E:LYS.50-.;7SO8_E:PHE.51-.;7SO8_E:PHE.57-.;7SO8_E:PRO.58-.;7SO8_E:ASN.59-.;7SO8_E:LEU.60-.;7SO8_E:PRO.61-.;7SO8_E:SER.73-.;7SO8_E:HIS.108-.;7SO8_E:GLU.109-.;7SO8_E:ALA.110-.;7SO8_E:PHE.111-.;7SO8_E:PHE.112-.;7SO8_E:THR.113-.;7SO8_E:VAL.114-.;7SO8_E:THR.115-.;7SO8_E:TYR.116-.;7SO8_E:GLU.117-.;7SO8_E:ILE.206-.;7SO8_E:CYS.207-.;7SO8_E:ASN.208-.;7SO8_E:LYS.209-.;7SO8_E:TYR.210-.;7SO8_E:ALA.211-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 28.56;34.96;41.02;39.63;43.48;46.44;30.44;30.12;26.72;55.21;53.89;50.37;51.05;45.58;48.39;35.57;33.02;40.34;46.03;33.82 28.559999465942383;34.96000289916992;41.02000045776367;39.62999725341797;43.480003356933594;46.44000244140625;30.440000534057617;30.1200008392334;26.720001220703125;55.209999084472656;53.88999938964844;50.369998931884766;51.04999923706055;45.58000183105469;48.38999938964844;35.56999969482422;33.02000045776367;40.34000015258789;46.029998779296875;33.81999969482422 16.26500129699707;17.204999923706055;18.56999969482422;18.190000534057617;18.459999084472656;17.940000534057617;16.56999969482422;16.489999771118164;16.47499942779541;17.299999237060547;16.700000762939453;16.56999969482422;16.890000343322754;16.5;15.139999866485596;16.260000228881836;16.260000228881836;17.0;17.760000228881836;16.6200008392334 False 20.0 20.0 0.0 0.7196168899536133 8.92115330696106 2.2 0.2598 0.1914 5.61 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.16 0.11 15875.0 1.3045366365458917 16.321467660692782 14.010000228881836 2.2 2.2 2.1 7SO8 True 0.0683999999999999 False False 7SO8_GSH_P 7so8 2021-10-29 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 2.2 7so8__4__1.E__1.P 7so8 4 artifact 19 8 1.E H 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.E H 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.P H 2 7so8__4__1.P 1 P GSH SMALLMOLECULE cofactor 11 0.4582;48.143249999999995;2.5603000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 8 1.E_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_116_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.E_116_type:hydrophobic_contacts;1.E_208_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.E_43_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.E_109_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.E_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E H 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.E H 1 219 Pfam__PF02798,Pfam__PF14497,UniProt__Q49SB0 1.AA H 5 1.E_208_207;1.E_46_45;1.E_60_59;1.E_43_42;1.E_109_108;1.E_50_49;1.E_116_115 1.E_7_6;1.E_8_7;1.E_10_9;1.E_12_11;1.E_13_12;1.E_43_42;1.E_46_45;1.E_47_46;1.E_50_49;1.E_58_57;1.E_59_58;1.E_60_59;1.E_61_60;1.E_109_108;1.E_112_111;1.E_113_112;1.E_116_115;1.E_208_207;1.E_210_209 15.0 0.74 18.0 0.72 23.0 ['O11,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2'] ['55', '367', '2242', '2112', '928', '1831', '89', '89'] ['130.04', '62.15', '108.16', '106.55', '54.01', '52.66', '81.56', '80.93'] ['59.74', '29.30', '31.62', '32.27', '4.43', '4.46', '33.69', '35.04'] ['0.35', '0.95', '0.78', '1.20', '32.68', '25.21', '1.71', '2.37'] ['3.64', '0.82', '0.67', '0.66', '0.00', '0.00', '1.12', '1.12'] ['-178.68', '147.86', '152.80', '-29.05', '-119.74', '58.40', '147.58', '-32.39'] ['HA2', 'HG13'] ['1.75', '2.55'] ['0.52', '0.40'] ['51', '155'] Fail GSH -1864631 342 5UOS__D__GSH 0.953 0.154 52.7 1.0 20.0 1.0 A 303.0 D 4.0 . True 0.182;0.122;0.108;0.145;0.123;0.115;0.111;0.143;0.129;0.127;0.131;0.175;0.181;0.208;0.181;0.163;0.185;0.178;0.204;0.158;0.213;0.158;0.205;0.235;0.249;0.254;0.137;0.203;0.132;0.133;0.153;0.123;0.126;0.189;0.129;0.107;0.196;0.239;0.347;0.152;0.296;0.158;0.165;0.155;0.208 0.489;-0.487;-0.625;-0.141;-0.59;-0.863;-0.791;-0.406;-0.635;-0.406;-0.446;0.422;0.353;0.638;0.068;0.608;0.42;0.475;0.582;0.091;0.996;0.18;0.784;1.399;1.39;0.936;-0.355;1.022;-0.307;-0.348;-0.403;-0.524;-0.68;-0.118;-0.418;-0.858;0.707;1.412;3.109;0.063;2.387;-0.337;-0.047;nan;nan 0.994;0.982;0.982;0.972;0.984;0.989;0.976;0.97;0.979;0.928;0.965;0.985;0.977;0.961;0.981;0.992;0.991;0.988;0.972;0.974;0.991;0.98;0.993;0.985;0.986;0.984;0.987;0.944;0.963;0.963;0.974;0.962;0.973;0.954;0.943;0.963;0.947;0.919;0.928;0.948;0.924;0.967;0.953;0.947;0.919 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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48.67;54.15;54.15;54.52;57.75;57.75;67.7;67.7;73.57;73.57;57.34;50.53;50.53;50.53;54.4;54.4;54.4;56.11;61.01;61.01;72.98;72.98;82.99;82.99;45.13;45.13;45.13;39.81;39.81;39.81;42.4;42.4;44.28;44.28;45.87;44.12;40.37;40.37;38.78;38.78;42.0;42.0;45.31;47.14;47.14;47.14;44.16;45.74;48.53;44.17;44.44;43.68;43.68;45.69;40.89;40.95;37.44;37.44;37.44;38.93;38.93;38.93;39.63;71.99;67.82;66.35;71.29;78.97;71.48;66.88;71.63;77.26;82.5 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;8;8;9;12;9;12;9;9;8;9;8;8;9;10;7;8;6;9;13;5;15;12;6;9;12;12;15;15;13;12;13;10;10;13;12;7;8;8;8;6;12;9;91;10 6;7;7;8;11;8;11;8;8;7;8;7;7;8;9;6;7;5;8;12;4;14;11;5;8;11;11;14;14;12;11;12;9;9;12;11;6;7;7;7;5;11;8;91;10 6;7;7;8;11;8;11;8;8;7;8;7;7;8;9;6;7;5;8;12;4;14;11;5;8;11;11;14;14;12;11;12;9;9;12;11;6;7;7;7;5;11;8;91;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5UOS_A:SER.57-.;5UOS_A:THR.58-.;5UOS_A:PRO.59-.;5UOS_A:MET.61-.;5UOS_A:PHE.62-.;5UOS_A:LEU.66-.;5UOS_A:PHE.69-.;5UOS_A:LEU.70-.;5UOS_A:LEU.78-.;5UOS_A:THR.79-.;5UOS_A:ASP.80-.;5UOS_A:PRO.81-.;5UOS_A:VAL.82-.;5UOS_A:ASP.83-.;5UOS_A:GLN.84-.;5UOS_A:CYS.85-.;5UOS_A:VAL.86-.;5UOS_A:ALA.87-.;5UOS_A:ASP.107-.;5UOS_A:TYR.108-.;5UOS_A:GLY.159-.;5UOS_A:TRP.160-.;5UOS_A:PHE.161-.;5UOS_A:ALA.162-.;5UOS_A:ILE.163-.;5UOS_A:ARG.164-.;5UOS_A:PHE.199-.;5UOS_A:TRP.203-.;5UOS_A:TRP.206-.;5UOS_A:TYR.208-.;5UOS_A:ARG.209-.;5UOS_A:TYR.218-.;5UOS_A:GLN.222-.;5UOS_A:LYS.223-.;5UOS_A:TYR.225-.;5UOS_A:PHE.226-.;5UOS_A:SER.227-.;5UOS_A:THR.228-.;5UOS_A:PRO.229-.;5UOS_A:PRO.230-.;5UOS_A:ALA.231-.;5UOS_A:ARG.233-.;5UOS_A:LEU.234-.;5UOS_B:B12..-.;5UOS_C:8FS..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 35.0 20.0 0.0 False 47.85;52.29;55.57;56.41;53.56;51.93;54.07;55.09;54.81;55.28;54.19;52.0;47.4;55.81;60.18;50.04;47.86;50.66;48.89;50.09;47.85;47.85;52.29;51.93;51.93;54.07;54.07;55.28;54.19;55.81;55.81;60.18;50.04;47.86;47.86 47.849998474121094;52.290000915527344;55.56999969482422;56.40999984741211;53.560001373291016;51.93000030517578;54.06999969482422;55.09000015258789;54.80999755859375;55.28000259399414;54.189998626708984;52.0;47.400001525878906;55.80999755859375;60.18000030517578;50.040000915527344;47.86000061035156;50.65999984741211;48.88999938964844;50.09000015258789;47.849998474121094;47.849998474121094;52.290000915527344;51.93000030517578;51.93000030517578;54.06999969482422;54.06999969482422;55.28000259399414;54.189998626708984;55.80999755859375;55.80999755859375;60.18000030517578;50.040000915527344;47.86000061035156;47.86000061035156 48.689998626708984;50.48499870300293;47.849998474121094;45.18000030517578;48.46000289916992;50.720001220703125;47.86000061035156;48.689998626708984;50.94000244140625;47.849998474121094;47.81500053405762;46.18000030517578;44.790000915527344;47.86000061035156;44.119998931884766;45.80000114440918;44.790000915527344;43.3700008392334;42.689998626708984;43.970001220703125;46.790000915527344;50.720001220703125;51.93000030517578;50.94000244140625;50.619998931884766;47.14999771118164;47.849998474121094;46.75;48.66999816894531;48.76500129699707;48.420000076293945;43.970001220703125;47.189998626708984;45.5;43.224998474121094 False 35.0 20.0 0.0 0.3104112148284912 1.6956470012664795 2.51 0.2138 0.1764 3.43 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 85.02 5.02 4158.0 1.1340582228083007 51.14059404434637 46.68999862670898 2.51 2.51 3.8 5UOS True 0.0373999999999999 False True 5UOS_GSH_D 5uos 2017-02-01 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 9.5 2.51 5uos__1__1.A__1.B_1.C_1.D 5uos 1 holo 80 44 1.A A 1 241 SCOP2B__8092562,Pfam__PF16690,UniProt__Q9Y4U1 1.A A 1 241 SCOP2B__8092562,Pfam__PF16690,UniProt__Q9Y4U1 1.B;1.C;1.D A;A;A 2;3;4 5uos__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 43.21295;-22.636999999999997;7.315099999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 26 12 1.A_83_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_80_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_82_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_233_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_233_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_164_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_164_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_218_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_209_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_209_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_209_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 241 SCOP2B__8092562,Pfam__PF16690,UniProt__Q9Y4U1 1.A A 1 241 SCOP2B__8092562,Pfam__PF16690,UniProt__Q9Y4U1 1.I;1.C;1.B A;A;A 8;3;2 1.A_80_79;1.A_218_217;1.A_209_208;1.A_82_81;1.A_233_232;1.A_83_82;1.A_164_163 1.A_57_56;1.A_61_60;1.A_66_65;1.A_79_78;1.A_80_79;1.A_81_80;1.A_82_81;1.A_83_82;1.A_84_83;1.A_85_84;1.A_107_106;1.A_108_107;1.A_159_158;1.A_160_159;1.A_161_160;1.A_162_161;1.A_164_163;1.A_206_205;1.A_208_207;1.A_209_208;1.A_218_217;1.A_222_221;1.A_225_224;1.A_226_225;1.A_230_229;1.A_233_232 15.0 0.73 18.0 0.83 23.0 ['O2,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['3406', '117'] ['93.28', '22.00'] ['52.52', '12.74'] ['0.07', '4.26'] ['4.67', '3.42'] ['-17.02', '84.77'] Pass GSH -1869171 328 8AI9__C__GSH__A 0.95 0.064 27.05 1.0 21.0 1.0 A 201.0 C 2.0 . A True 0.065;0.071;0.255;0.314;0.072;0.126;0.079;0.099;0.146;0.065;0.086;0.059;0.056;0.094;0.064;0.066;0.093;0.064;0.083;0.079;0.085;0.099;0.061;0.093;0.083;0.113;0.115;0.155;0.055;0.061;0.064;0.095;0.173;0.068;0.104;0.09;0.08;0.057;0.065;0.062;0.11;0.054;0.146;0.116;0.127 -0.479;-0.414;3.283;3.355;-0.43;0.17;-0.234;0.048;1.305;-0.757;-0.296;-0.596;-0.746;-0.363;-0.669;-0.623;0.076;-0.498;-0.739;-0.392;-0.173;0.216;-0.751;-0.505;-0.254;0.459;0.577;1.545;-0.775;-0.713;-0.619;-0.059;2.285;-0.765;0.175;-0.008;-0.212;-0.784;-0.6;-0.648;0.332;-0.838;0.247;-0.166;0.186 0.991;0.962;0.904;0.861;0.96;0.921;0.975;0.973;0.982;0.963;0.955;0.968;0.968;0.918;0.962;0.974;0.972;0.982;0.972;0.977;0.983;0.972;0.972;0.967;0.977;0.976;0.981;0.983;0.974;0.969;0.971;0.984;0.822;0.981;0.978;0.964;0.972;0.978;0.948;0.974;0.971;0.961;0.932;0.932;0.909 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.12;23.44;24.38;24.47;25.6;28.45;32.15;31.28;28.9;35.33;37.16;38.32;38.84;38.03;38.23;36.05;39.21;39.73;37.88;38.68;43.3;50.19;57.24;60.2;58.3;35.25;33.35;32.72;33.41;32.43;31.02;32.75;31.87;32.24;30.51;30.05;35.53;41.87;48.43;54.03;57.92;58.3;58.47;28.91;28.29;26.48;26.37;28.61;23.2;23.07;22.08;22.32;25.38;26.82;27.51;29.28;20.81;20.35;20.89;21.42;20.45;21.24;20.68;21.1;24.71;24.48;25.02;25.43;25.2;25.7;25.51;26.25;27.5;28.84;29.16;27.72;30.32;31.3;30.46;27.81;27.1;26.2;26.33;24.53;25.0;26.69;27.45;25.32;26.82;27.98;27.65;29.12;29.26;27.16;28.43;29.04;29.9;29.77;32.52;32.32;31.92;32.11;28.64;30.73;24.45;23.88;24.05;24.1;23.08;22.67;23.05;22.93;23.15;23.0;23.64;23.59;22.04;21.79;22.07;22.24;21.41;21.35;21.61;20.8;20.63;20.59;21.45;21.51;20.32;20.74;21.44;21.71;22.51;22.23;22.04;22.16;23.14;23.72;25.73;22.02;21.37;20.89;21.26;23.05;28.05;30.95;34.05;35.73;20.05;19.76;20.23;20.5;20.75;22.2;21.45;20.47;20.55;20.59;20.53;21.29;21.65;20.35;19.68;19.42;19.09;19.1;19.79;19.45;19.6;19.8;20.03;19.83;20.11;21.26;20.7;21.88;21.53;21.39;22.28;22.41;22.32;19.23;19.02;18.61;18.61;19.27;20.5;22.9;22.09;23.01;18.32;19.07;19.04;19.11;20.06;21.0;19.54;20.05;19.96;19.9;19.55;19.89;20.09;20.41;20.69;18.95;18.74;19.63;20.52;18.64;19.48;19.35;20.8;19.49;20.43;21.33;22.31;21.12;21.05;21.39;22.9;24.23;20.91;22.82;24.74;20.97;21.74;21.65;22.03;22.52;21.66;22.32;23.53;23.99;24.61;25.13;25.45;27.62;25.8;30.12;33.89;36.38;35.6;35.65;39.07;43.13;45.49;45.57;47.37;47.4;48.98;51.99;19.91;19.54;19.35;19.51;20.43;20.85;21.7;21.69;21.12;19.93;20.43;20.8;20.81;20.8;23.12;23.07;23.97;20.37;19.84;19.85;20.87;20.19;21.09;22.07;21.81;22.54;22.63;22.58;19.71;20.33;21.11;22.04;20.8;20.51;20.53;21.68;22.73;20.74;22.98;24.67;21.77;20.56;20.31;21.05;21.21;20.07;20.72;20.19;20.09;19.9;21.43;21.72;22.63;22.32;18.85;19.68;20.77;21.46;20.23;22.53;23.74;22.81;22.92;24.16;25.56;26.26;25.09;28.58;28.97;29.98;34.68;33.95;32.08;32.24;36.76;43.42;49.77;54.65;58.07;29.58;27.6;25.84;25.32;29.02;35.09;46.31;48.9;48.55;22.14;22.5;21.61;21.18;24.07;28.2;31.75;36.34;39.19;36.03;40.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;10;8;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;6;9;7;9;13;10;9;12;6;9;7;8;9;9;10;10;12 4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;5;8;6;8;12;9;8;11;5;8;6;7;8;8;9;9;11 4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;5;8;6;8;12;9;8;11;5;8;6;7;8;8;9;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AI9_A:GLY.6-.;8AI9_A:ALA.7-.;8AI9_A:PRO.8-.;8AI9_A:GLN.9-.;8AI9_A:THR.10-.;8AI9_A:ARG.11-.;8AI9_A:ALA.12-.;8AI9_A:ILE.14-.;8AI9_A:ILE.15-.;8AI9_A:VAL.31-.;8AI9_A:LEU.33-.;8AI9_A:GLY.36-.;8AI9_A:HIS.38-.;8AI9_A:ARG.39-.;8AI9_A:TYR.43-.;8AI9_A:ASN.47-.;8AI9_A:PHE.49-.;8AI9_A:GLY.50-.;8AI9_A:LYS.51-.;8AI9_A:VAL.52-.;8AI9_A:PRO.53-.;8AI9_A:ALA.54-.;8AI9_A:TRP.63-.;8AI9_A:GLU.64-.;8AI9_A:SER.65-.;8AI9_A:GLY.66-.;8AI9_A:ALA.67-.;8AI9_A:ILE.68-.;8AI9_A:ALA.96-.;8AI9_A:ASN.97-.;8AI9_A:SER.98-.;8AI9_A:ILE.146-.;8AI9_A:TYR.149-.;8AI9_B:GLN.91-.;8AI9_B:LEU.94-.;8AI9_B:PHE.95-.;8AI9_B:ALA.96-.;8AI9_B:ASN.97-.;8AI9_B:SER.98-.;8AI9_B:THR.99-.;8AI9_B:LEU.100-.;8AI9_B:ASN.102-.;8AI9_B:LYS.112-.;8AI9_B:GLU.113-.;8AI9_B:ARG.116-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 22.46;22.6;22.33;23.31;21.05;22.79;23.9;25.51;26.22;25.54;27.21;27.41;25.85;29.47;31.11;28.66;31.36;34.2;35.85;34.57 22.459999084472656;22.600000381469727;22.329999923706055;23.309999465942383;21.049999237060547;22.790000915527344;23.899999618530273;25.510000228881836;26.220001220703125;25.540000915527344;27.21000099182129;27.40999984741211;25.849998474121094;29.469999313354492;31.110000610351562;28.65999984741211;31.35999870300293;34.20000076293945;35.849998474121094;34.56999969482422 21.720001220703125;21.389999389648438;21.389999389648438;21.519999504089355;21.290000915527344;22.329999923706055;22.84500026702881;25.540000915527344;27.015000343322754;27.015000343322754;28.90999984741211;27.720001220703125;25.65000057220459;29.260000228881836;30.984999656677246;29.140000343322754;28.84000015258789;29.420000076293945;29.8799991607666;29.469999313354492 False 20.0 20.0 0.0 0.316885232925415 1.1554100513458252 1.7 0.22 0.21 0.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 8.74 3500.0 0.7159042986089605 32.35905107880544 28.394999504089355 1.7 1.7 2.0 8AI9 True 0.01 False True 8AI9_GSH_C 8ai9 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai9__1__1.A_1.B__1.C 8ai9 1 artifact 23 23 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.C A 2 8ai9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.76575;39.99269999999999;73.54114999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 23 23 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_99_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_112_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.E;1.F A;B 3;3 1.A_51_50;1.A_11_10;1.A_52_51;1.A_64_63;1.A_66_65;1.A_38_37;1.A_65_64;1.B_98_97;1.B_99_98;1.B_112_111;1.B_116_115 1.A_9_8;1.A_10_9;1.A_11_10;1.A_12_11;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97;1.B_99_98;1.B_112_111;1.B_113_112;1.B_116_115 3.0 0.68 18.0 0.7 23.0 ['C3,CA3,N3,C2'] ['843'] ['50.47'] ['22.50'] ['0.06'] ['4.03'] ['141.92'] Pass GSH -1869172 329 8AI9__C__GSH__B 0.95 0.064 27.05 1.0 21.0 1.0 A 201.0 C 2.0 . B False 0.065;0.071;0.255;0.314;0.072;0.126;0.079;0.099;0.146;0.065;0.086;0.059;0.056;0.094;0.064;0.066;0.093;0.064;0.083;0.079;0.085;0.099;0.061;0.093;0.083;0.113;0.115;0.155;0.055;0.061;0.064;0.095;0.173;0.068;0.104;0.09;0.08;0.057;0.065;0.062;0.11;0.054;0.146;0.116;0.127 -0.479;-0.414;3.283;3.355;-0.43;0.17;-0.234;0.048;1.305;-0.757;-0.296;-0.596;-0.746;-0.363;-0.669;-0.623;0.076;-0.498;-0.739;-0.392;-0.173;0.216;-0.751;-0.505;-0.254;0.459;0.577;1.545;-0.775;-0.713;-0.619;-0.059;2.285;-0.765;0.175;-0.008;-0.212;-0.784;-0.6;-0.648;0.332;-0.838;0.247;-0.166;0.186 0.991;0.962;0.904;0.861;0.96;0.921;0.975;0.973;0.982;0.963;0.955;0.968;0.968;0.918;0.962;0.974;0.972;0.982;0.972;0.977;0.983;0.972;0.972;0.967;0.977;0.976;0.981;0.983;0.974;0.969;0.971;0.984;0.822;0.981;0.978;0.964;0.972;0.978;0.948;0.974;0.971;0.961;0.932;0.932;0.909 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.12;23.44;24.38;24.47;25.6;28.45;32.15;31.28;28.9;35.33;37.16;38.32;38.84;38.03;38.23;36.05;39.21;39.73;37.88;38.68;43.3;50.19;57.24;60.2;58.3;35.25;33.35;32.72;33.41;32.43;31.02;32.75;31.87;32.24;30.51;30.05;35.53;41.87;48.43;54.03;57.92;58.3;58.47;28.91;28.29;26.48;26.37;28.61;23.2;23.07;22.08;22.32;25.38;26.82;27.51;29.28;20.81;20.35;20.89;21.42;20.45;21.24;20.68;21.1;24.71;24.48;25.02;25.43;25.2;25.7;25.51;26.25;27.5;28.84;29.16;27.72;30.32;31.3;30.46;27.81;27.1;26.2;26.33;24.53;25.0;26.69;27.45;25.32;26.82;27.98;27.65;29.12;29.26;27.16;28.43;29.04;29.9;29.77;32.52;32.32;31.92;32.11;28.64;30.73;24.45;23.88;24.05;24.1;23.08;22.67;23.05;22.93;23.15;23.0;23.64;23.59;22.04;21.79;22.07;22.24;21.41;21.35;21.61;20.8;20.63;20.59;21.45;21.51;20.32;20.74;21.44;21.71;22.51;22.23;22.04;22.16;23.14;23.72;25.73;22.02;21.37;20.89;21.26;23.05;28.05;30.95;34.05;35.73;20.05;19.76;20.23;20.5;20.75;22.2;21.45;20.47;20.55;20.59;20.53;21.29;21.65;20.35;19.68;19.42;19.09;19.1;19.79;19.45;19.6;19.8;20.03;19.83;20.11;21.26;20.7;21.88;21.53;21.39;22.28;22.41;22.32;19.23;19.02;18.61;18.61;19.27;20.5;22.9;22.09;23.01;18.32;19.07;19.04;19.11;20.06;21.0;19.54;20.05;19.96;19.9;19.55;19.89;20.09;20.41;20.69;18.95;18.74;19.63;20.52;18.64;19.48;19.35;20.8;19.49;20.43;21.33;22.31;21.12;21.05;21.39;22.9;24.23;20.91;22.82;24.74;20.97;21.74;21.65;22.03;22.52;21.66;22.32;23.53;23.99;24.61;25.13;25.45;27.62;25.8;30.12;33.89;36.38;35.6;35.65;39.07;43.13;45.49;45.57;47.37;47.4;48.98;51.99;19.91;19.54;19.35;19.51;20.43;20.85;21.7;21.69;21.12;19.93;20.43;20.8;20.81;20.8;23.12;23.07;23.97;20.37;19.84;19.85;20.87;20.19;21.09;22.07;21.81;22.54;22.63;22.58;19.71;20.33;21.11;22.04;20.8;20.51;20.53;21.68;22.73;20.74;22.98;24.67;21.77;20.56;20.31;21.05;21.21;20.07;20.72;20.19;20.09;19.9;21.43;21.72;22.63;22.32;18.85;19.68;20.77;21.46;20.23;22.53;23.74;22.81;22.92;24.16;25.56;26.26;25.09;28.58;28.97;29.98;34.68;33.95;32.08;32.24;36.76;43.42;49.77;54.65;58.07;29.58;27.6;25.84;25.32;29.02;35.09;46.31;48.9;48.55;22.14;22.5;21.61;21.18;24.07;28.2;31.75;36.34;39.19;36.03;40.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;8;10;8;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;6;9;7;9;13;10;9;12;6;9;7;8;9;9;10;10;12 4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;5;8;6;8;12;9;8;11;5;8;6;7;8;8;9;9;11 4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;5;8;6;8;12;9;8;11;5;8;6;7;8;8;9;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AI9_A:GLY.6-.;8AI9_A:ALA.7-.;8AI9_A:PRO.8-.;8AI9_A:GLN.9-.;8AI9_A:THR.10-.;8AI9_A:ARG.11-.;8AI9_A:ALA.12-.;8AI9_A:ILE.14-.;8AI9_A:ILE.15-.;8AI9_A:VAL.31-.;8AI9_A:LEU.33-.;8AI9_A:GLY.36-.;8AI9_A:HIS.38-.;8AI9_A:ARG.39-.;8AI9_A:TYR.43-.;8AI9_A:ASN.47-.;8AI9_A:PHE.49-.;8AI9_A:GLY.50-.;8AI9_A:LYS.51-.;8AI9_A:VAL.52-.;8AI9_A:PRO.53-.;8AI9_A:ALA.54-.;8AI9_A:TRP.63-.;8AI9_A:GLU.64-.;8AI9_A:SER.65-.;8AI9_A:GLY.66-.;8AI9_A:ALA.67-.;8AI9_A:ILE.68-.;8AI9_A:ALA.96-.;8AI9_A:ASN.97-.;8AI9_A:SER.98-.;8AI9_A:ILE.146-.;8AI9_A:TYR.149-.;8AI9_B:GLN.91-.;8AI9_B:LEU.94-.;8AI9_B:PHE.95-.;8AI9_B:ALA.96-.;8AI9_B:ASN.97-.;8AI9_B:SER.98-.;8AI9_B:THR.99-.;8AI9_B:LEU.100-.;8AI9_B:ASN.102-.;8AI9_B:LYS.112-.;8AI9_B:GLU.113-.;8AI9_B:ARG.116-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 1.0 False 22.46;22.6;22.33;23.31;21.05;22.79;23.9;25.51;26.22;25.54;27.21;27.41;25.85;29.47;30.45;28.66;31.36;34.2;35.85;34.57 22.459999084472656;22.600000381469727;22.329999923706055;23.309999465942383;21.049999237060547;22.790000915527344;23.899999618530273;25.510000228881836;26.220001220703125;25.540000915527344;27.21000099182129;27.40999984741211;25.849998474121094;29.469999313354492;31.110000610351562;28.65999984741211;31.35999870300293;34.20000076293945;35.849998474121094;34.56999969482422 21.720001220703125;21.389999389648438;21.389999389648438;21.519999504089355;21.290000915527344;22.329999923706055;22.84500026702881;25.540000915527344;27.015000343322754;27.015000343322754;28.90999984741211;27.720001220703125;25.65000057220459;29.260000228881836;30.984999656677246;29.140000343322754;28.84000015258789;29.420000076293945;29.8799991607666;29.469999313354492 False 20.0 20.0 0.0 0.2743828296661377 1.1554100513458252 1.7 0.22 0.21 0.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 8.74 3500.0 0.7159042986089605 32.35905107880544 28.394999504089355 1.7 1.7 2.0 8AI9 True 0.01 False True 8AI9_GSH_C 8ai9 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai9__1__1.A_1.B__1.C 8ai9 1 artifact 23 23 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.C A 2 8ai9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 19.76575;39.99269999999999;73.54114999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 23 23 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_64_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrophobic_contacts;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_99_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_112_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.B_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.E;1.F A;B 3;3 1.A_51_50;1.A_11_10;1.A_52_51;1.A_64_63;1.A_66_65;1.A_38_37;1.A_65_64;1.B_98_97;1.B_99_98;1.B_112_111;1.B_116_115 1.A_9_8;1.A_10_9;1.A_11_10;1.A_12_11;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97;1.B_99_98;1.B_112_111;1.B_113_112;1.B_116_115 3.0 0.67 18.0 0.71 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['108.71', '50.47'] ['18.57', '22.50'] ['3.34', '0.06'] ['2.56', '4.03'] ['-176.10', '141.92'] Pass GSH -1869173 330 8AI9__D__GSH__A 0.933 0.086 25.94 1.0 21.0 1.0 B 201.0 D 2.0 . A True 0.102;0.096;0.097;0.055;0.061;0.064;0.058;0.101;0.076;0.157;0.086;0.07;0.084;0.076;0.068;0.166;0.284;0.06;0.089;0.07;0.112;0.118;0.09;0.065;0.056;0.051;0.06;0.054;0.095;0.101;0.057;0.076;0.081;0.116;0.103;0.081;0.064;0.083;0.071;0.085;0.133;0.057;0.065;0.071 -0.196;-0.034;0.188;-0.775;-0.713;-0.619;-0.735;0.097;-0.445;0.419;-0.608;-0.762;-0.127;-0.264;-0.482;1.474;2.853;-0.691;-0.446;-0.437;0.396;0.556;-0.104;-0.846;-0.654;-0.84;-0.928;-0.94;-0.105;0.3;-0.635;-0.848;-0.339;0.457;0.306;-0.153;-0.932;-0.254;-0.361;-0.099;0.957;-0.784;-0.6;-0.701 0.981;0.966;0.966;0.974;0.969;0.971;0.98;0.946;0.953;0.966;0.93;0.952;0.959;0.981;0.94;0.914;0.797;0.964;0.952;0.965;0.977;0.981;0.944;0.955;0.971;0.969;0.967;0.975;0.979;0.973;0.982;0.972;0.976;0.976;0.973;0.97;0.984;0.981;0.977;0.981;0.972;0.978;0.948;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.21;19.79;19.33;19.92;19.93;20.33;21.82;21.31;21.38;19.95;20.82;20.82;21.57;21.77;24.69;23.64;26.87;19.78;19.92;19.63;20.18;20.13;21.13;21.82;22.23;22.36;23.04;22.55;19.49;20.43;21.33;22.31;21.12;21.05;21.39;22.9;24.23;20.91;22.82;24.74;20.97;21.74;21.65;22.03;22.52;21.66;22.32;20.82;20.75;21.21;22.83;21.94;22.2;23.44;20.02;20.9;23.02;23.63;20.64;23.19;24.81;24.05;26.41;27.46;28.74;30.33;28.17;31.89;32.07;33.15;35.57;35.48;33.63;34.16;38.84;45.12;51.08;55.75;59.29;30.99;29.49;27.67;27.06;31.89;37.55;49.23;51.49;52.37;23.39;23.16;22.21;21.85;24.07;27.23;29.03;32.33;35.08;34.04;34.06;19.79;20.26;20.69;20.7;20.2;21.53;22.38;22.89;23.85;24.06;25.36;27.47;20.72;21.75;22.85;23.51;23.07;25.6;28.02;27.52;26.1;30.57;31.95;32.81;33.29;32.76;33.11;31.09;33.53;34.59;32.88;33.71;39.14;47.19;56.54;59.0;58.92;30.43;28.3;26.52;26.19;27.73;26.49;28.46;24.99;24.55;23.73;23.13;25.87;30.62;36.37;41.26;44.02;44.52;42.95;23.02;22.39;21.66;21.87;22.27;21.01;21.65;21.21;21.28;23.29;25.14;24.49;27.06;20.42;19.54;19.59;20.11;19.38;19.53;19.97;20.45;22.31;22.2;22.99;24.07;21.89;22.19;22.42;24.07;25.1;26.7;26.33;25.49;27.87;28.88;27.84;25.84;24.65;23.29;22.94;21.15;21.48;22.52;22.66;21.2;22.79;22.88;23.8;23.76;24.77;22.87;23.44;24.79;25.62;23.81;25.13;26.97;29.04;31.04;30.62;29.47;23.66;23.21;23.52;23.38;22.63;21.82;22.36;21.94;23.15;22.45;23.26;23.58;20.93;20.16;20.72;20.7;19.47;20.78;21.2;19.91;20.5;20.93;21.82;22.07;20.75;20.77;21.32;21.12;21.65;22.34;21.58;22.2;22.91;22.92;24.69;21.05;20.53;19.69;19.59;23.07;28.5;31.38;32.72;33.36;19.14;19.6;19.93;20.74;20.72;21.13;21.84;19.47;19.24;18.83;19.09;20.75;21.51;20.15;18.62;18.91;19.18;19.39;18.97;18.22;19.01;19.19;18.82;19.15;19.49;20.87;19.76;21.23;20.82;20.45;21.57;21.41;22.03;18.77;18.33;18.24;18.74;18.27;20.25;22.02;22.06;22.93;18.28;18.3;18.73;18.54;19.17;21.02;18.91;19.82;20.16;20.22;19.62;19.78;20.42;20.58;19.93;19.65;19.75;20.59;20.94;20.15;20.23;20.6;21.39;20.51;20.53;21.68;22.73;20.74;22.98;24.67;21.77;20.56;20.31;21.05;21.21;20.07;20.72;23.8;23.82;23.72;23.87;24.67;25.69;25.75;27.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;13;5;6;8;10;8;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AI9_A:GLN.91-.;8AI9_A:LEU.94-.;8AI9_A:PHE.95-.;8AI9_A:ALA.96-.;8AI9_A:ASN.97-.;8AI9_A:SER.98-.;8AI9_A:THR.99-.;8AI9_A:LEU.100-.;8AI9_A:ASN.102-.;8AI9_A:LYS.112-.;8AI9_A:GLU.113-.;8AI9_A:ARG.116-.;8AI9_B:TYR.5-.;8AI9_B:GLY.6-.;8AI9_B:ALA.7-.;8AI9_B:PRO.8-.;8AI9_B:GLN.9-.;8AI9_B:THR.10-.;8AI9_B:ARG.11-.;8AI9_B:ALA.12-.;8AI9_B:ILE.14-.;8AI9_B:ILE.15-.;8AI9_B:VAL.31-.;8AI9_B:LEU.33-.;8AI9_B:GLY.36-.;8AI9_B:HIS.38-.;8AI9_B:ARG.39-.;8AI9_B:TYR.43-.;8AI9_B:ASN.47-.;8AI9_B:PHE.49-.;8AI9_B:GLY.50-.;8AI9_B:LYS.51-.;8AI9_B:VAL.52-.;8AI9_B:PRO.53-.;8AI9_B:ALA.54-.;8AI9_B:TRP.63-.;8AI9_B:GLU.64-.;8AI9_B:SER.65-.;8AI9_B:GLY.66-.;8AI9_B:ALA.67-.;8AI9_B:ILE.68-.;8AI9_B:ASN.97-.;8AI9_B:SER.98-.;8AI9_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 21.16;21.94;21.6;20.62;21.45;23.03;24.21;26.0;27.26;25.26;26.07;25.62;22.91;28.15;30.18;26.9;28.96;31.76;32.89;33.2 21.15999984741211;21.940000534057617;21.600000381469727;20.6200008392334;21.44999885559082;23.030000686645508;24.21000099182129;26.0;27.260000228881836;25.260000228881836;26.06999969482422;25.6200008392334;22.90999984741211;28.149999618530273;30.18000030517578;26.899999618530273;28.959999084472656;31.760000228881836;32.88999938964844;33.20000076293945 21.81999969482422;21.649999618530273;21.65999984741211;21.389999389648438;21.770000457763672;22.045000076293945;22.31999969482422;24.380000114440918;25.6200008392334;24.989999771118164;25.934999465942383;25.550000190734863;23.670000076293945;26.085000038146973;26.520000457763672;27.114999771118164;26.899999618530273;27.399999618530273;27.854999542236328;28.959999084472656 False 20.0 20.0 0.0 0.2731258869171142 1.1554100513458252 1.7 0.22 0.21 0.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 8.74 3500.0 0.7159042986089605 32.35905107880544 28.394999504089355 1.7 1.7 2.0 8AI9 True 0.01 False True 8AI9_GSH_D 8ai9 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai9__1__1.A_1.B__1.D 8ai9 1 artifact 24 23 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.D B 2 8ai9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.657400000000003;53.60020000000001;55.725049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 24 23 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_11_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrophobic_contacts;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.F B 3 1.B_64_63;1.B_38_37;1.B_66_65;1.B_52_51;1.B_65_64;1.B_51_50;1.B_11_10;1.B_97_96;1.A_116_115;1.A_112_111;1.A_99_98;1.A_98_97 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.77 18.0 0.73 23.0 ['C3,CA3,N3,C2'] ['843'] ['47.79'] ['20.41'] ['0.30'] ['4.51'] ['137.50'] Pass GSH -1869174 331 8AI9__D__GSH__B 0.933 0.086 25.94 1.0 21.0 1.0 B 201.0 D 2.0 . B False 0.102;0.096;0.097;0.055;0.061;0.064;0.058;0.101;0.076;0.157;0.086;0.07;0.084;0.076;0.068;0.166;0.284;0.06;0.089;0.07;0.112;0.118;0.09;0.065;0.056;0.051;0.06;0.054;0.095;0.101;0.057;0.076;0.081;0.116;0.103;0.081;0.064;0.083;0.071;0.085;0.133;0.057;0.065;0.071 -0.196;-0.034;0.188;-0.775;-0.713;-0.619;-0.735;0.097;-0.445;0.419;-0.608;-0.762;-0.127;-0.264;-0.482;1.474;2.853;-0.691;-0.446;-0.437;0.396;0.556;-0.104;-0.846;-0.654;-0.84;-0.928;-0.94;-0.105;0.3;-0.635;-0.848;-0.339;0.457;0.306;-0.153;-0.932;-0.254;-0.361;-0.099;0.957;-0.784;-0.6;-0.701 0.981;0.966;0.966;0.974;0.969;0.971;0.98;0.946;0.953;0.966;0.93;0.952;0.959;0.981;0.94;0.914;0.797;0.964;0.952;0.965;0.977;0.981;0.944;0.955;0.971;0.969;0.967;0.975;0.979;0.973;0.982;0.972;0.976;0.976;0.973;0.97;0.984;0.981;0.977;0.981;0.972;0.978;0.948;0.987 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.21;19.79;19.33;19.92;19.93;20.33;21.82;21.31;21.38;19.95;20.82;20.82;21.57;21.77;24.69;23.64;26.87;19.78;19.92;19.63;20.18;20.13;21.13;21.82;22.23;22.36;23.04;22.55;19.49;20.43;21.33;22.31;21.12;21.05;21.39;22.9;24.23;20.91;22.82;24.74;20.97;21.74;21.65;22.03;22.52;21.66;22.32;20.82;20.75;21.21;22.83;21.94;22.2;23.44;20.02;20.9;23.02;23.63;20.64;23.19;24.81;24.05;26.41;27.46;28.74;30.33;28.17;31.89;32.07;33.15;35.57;35.48;33.63;34.16;38.84;45.12;51.08;55.75;59.29;30.99;29.49;27.67;27.06;31.89;37.55;49.23;51.49;52.37;23.39;23.16;22.21;21.85;24.07;27.23;29.03;32.33;35.08;34.04;34.06;19.79;20.26;20.69;20.7;20.2;21.53;22.38;22.89;23.85;24.06;25.36;27.47;20.72;21.75;22.85;23.51;23.07;25.6;28.02;27.52;26.1;30.57;31.95;32.81;33.29;32.76;33.11;31.09;33.53;34.59;32.88;33.71;39.14;47.19;56.54;59.0;58.92;30.43;28.3;26.52;26.19;27.73;26.49;28.46;24.99;24.55;23.73;23.13;25.87;30.62;36.37;41.26;44.02;44.52;42.95;23.02;22.39;21.66;21.87;22.27;21.01;21.65;21.21;21.28;23.29;25.14;24.49;27.06;20.42;19.54;19.59;20.11;19.38;19.53;19.97;20.45;22.31;22.2;22.99;24.07;21.89;22.19;22.42;24.07;25.1;26.7;26.33;25.49;27.87;28.88;27.84;25.84;24.65;23.29;22.94;21.15;21.48;22.52;22.66;21.2;22.79;22.88;23.8;23.76;24.77;22.87;23.44;24.79;25.62;23.81;25.13;26.97;29.04;31.04;30.62;29.47;23.66;23.21;23.52;23.38;22.63;21.82;22.36;21.94;23.15;22.45;23.26;23.58;20.93;20.16;20.72;20.7;19.47;20.78;21.2;19.91;20.5;20.93;21.82;22.07;20.75;20.77;21.32;21.12;21.65;22.34;21.58;22.2;22.91;22.92;24.69;21.05;20.53;19.69;19.59;23.07;28.5;31.38;32.72;33.36;19.14;19.6;19.93;20.74;20.72;21.13;21.84;19.47;19.24;18.83;19.09;20.75;21.51;20.15;18.62;18.91;19.18;19.39;18.97;18.22;19.01;19.19;18.82;19.15;19.49;20.87;19.76;21.23;20.82;20.45;21.57;21.41;22.03;18.77;18.33;18.24;18.74;18.27;20.25;22.02;22.06;22.93;18.28;18.3;18.73;18.54;19.17;21.02;18.91;19.82;20.16;20.22;19.62;19.78;20.42;20.58;19.93;19.65;19.75;20.59;20.94;20.15;20.23;20.6;21.39;20.51;20.53;21.68;22.73;20.74;22.98;24.67;21.77;20.56;20.31;21.05;21.21;20.07;20.72;23.8;23.82;23.72;23.87;24.67;25.69;25.75;27.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;6;9;7;8;9;9;10;10;12;13;5;6;8;10;8;12;6;9;9;8;9;5;11;12;13;9;12;5;10;8;8;6;15;10;7;5;6;9;9;7;9 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 9;8;11;5;8;6;7;8;8;9;9;11;12;4;5;7;9;7;11;5;8;8;7;8;4;10;11;12;8;11;4;9;7;7;5;14;9;6;4;5;8;8;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8AI9_A:GLN.91-.;8AI9_A:LEU.94-.;8AI9_A:PHE.95-.;8AI9_A:ALA.96-.;8AI9_A:ASN.97-.;8AI9_A:SER.98-.;8AI9_A:THR.99-.;8AI9_A:LEU.100-.;8AI9_A:ASN.102-.;8AI9_A:LYS.112-.;8AI9_A:GLU.113-.;8AI9_A:ARG.116-.;8AI9_B:TYR.5-.;8AI9_B:GLY.6-.;8AI9_B:ALA.7-.;8AI9_B:PRO.8-.;8AI9_B:GLN.9-.;8AI9_B:THR.10-.;8AI9_B:ARG.11-.;8AI9_B:ALA.12-.;8AI9_B:ILE.14-.;8AI9_B:ILE.15-.;8AI9_B:VAL.31-.;8AI9_B:LEU.33-.;8AI9_B:GLY.36-.;8AI9_B:HIS.38-.;8AI9_B:ARG.39-.;8AI9_B:TYR.43-.;8AI9_B:ASN.47-.;8AI9_B:PHE.49-.;8AI9_B:GLY.50-.;8AI9_B:LYS.51-.;8AI9_B:VAL.52-.;8AI9_B:PRO.53-.;8AI9_B:ALA.54-.;8AI9_B:TRP.63-.;8AI9_B:GLU.64-.;8AI9_B:SER.65-.;8AI9_B:GLY.66-.;8AI9_B:ALA.67-.;8AI9_B:ILE.68-.;8AI9_B:ASN.97-.;8AI9_B:SER.98-.;8AI9_B:ILE.146-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 1.0 False 21.16;21.94;21.6;20.62;21.45;23.03;24.21;26.0;27.26;25.26;26.07;25.62;22.91;28.15;29.03;26.9;28.96;31.76;32.89;33.2 21.15999984741211;21.940000534057617;21.600000381469727;20.6200008392334;21.44999885559082;23.030000686645508;24.21000099182129;26.0;27.260000228881836;25.260000228881836;26.06999969482422;25.6200008392334;22.90999984741211;28.149999618530273;30.18000030517578;26.899999618530273;28.959999084472656;31.760000228881836;32.88999938964844;33.20000076293945 21.81999969482422;21.649999618530273;21.65999984741211;21.389999389648438;21.770000457763672;22.045000076293945;22.31999969482422;24.380000114440918;25.6200008392334;24.989999771118164;25.934999465942383;25.550000190734863;23.670000076293945;26.085000038146973;26.520000457763672;27.114999771118164;26.899999618530273;27.399999618530273;27.854999542236328;28.959999084472656 False 20.0 20.0 0.0 0.2736563682556152 1.1554100513458252 1.7 0.22 0.21 0.66 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 8.74 3500.0 0.7159042986089605 32.35905107880544 28.394999504089355 1.7 1.7 2.0 8AI9 True 0.01 False True 8AI9_GSH_D 8ai9 2022-07-25 dimeric X-RAY DIFFRACTION TRANSFERASE 1.7 8ai9__1__1.A_1.B__1.D 8ai9 1 artifact 24 23 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.D B 2 8ai9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 20.657400000000003;53.60020000000001;55.725049999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 24 23 1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_97_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_11_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_11_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_11_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_51_type:hydrophobic_contacts;1.B_51_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_116_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_112_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_112_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.A;1.B A;B 1;1 192;192 Pfam__PF14497,Pfam__PF02798,UniProt__Q55139;Pfam__PF14497,Pfam__PF02798,UniProt__Q55139 1.F B 3 1.B_64_63;1.B_38_37;1.B_66_65;1.B_52_51;1.B_65_64;1.B_51_50;1.B_11_10;1.B_97_96;1.A_116_115;1.A_112_111;1.A_99_98;1.A_98_97 1.A_94_93;1.A_95_94;1.A_98_97;1.A_99_98;1.A_112_111;1.A_113_112;1.A_116_115;1.B_9_8;1.B_10_9;1.B_11_10;1.B_12_11;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96 3.0 0.76 18.0 0.71 23.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '843'] ['107.55', '47.79'] ['18.55', '20.41'] ['2.19', '0.30'] ['2.56', '4.51'] ['-174.94', '137.50'] Pass GSH -1869799 0 1IYI__E__GSH 0.953 0.106 14.7 1.0 20.0 1.0 A 1200.0 E 2.0 . True 0.076;0.084;0.156;0.078;0.075;0.132;0.101;0.118;0.087;0.109;0.105;0.102;0.067;0.055;0.107;0.089;0.102;0.091;0.078;0.107;0.09;0.125;0.142;0.11;0.103;0.119;0.101;0.156;0.1;0.105;0.12;0.123;0.112;0.087;0.093;0.093;0.068 -0.617;-0.49;0.937;-0.83;-0.484;0.006;-0.02;0.137;-0.571;0.233;-0.598;-0.228;-0.884;-0.841;-0.569;-0.525;-0.062;-0.479;-0.556;-0.334;-0.342;0.286;0.815;-0.046;-0.254;0.177;0.033;1.1;-0.067;0.061;0.018;0.342;-0.11;-0.509;-0.281;-0.359;nan 0.969;0.955;0.898;0.972;0.989;0.912;0.961;0.96;0.977;0.929;0.937;0.921;0.972;0.981;0.938;0.968;0.957;0.954;0.973;0.97;0.975;0.969;0.958;0.98;0.946;0.909;0.938;0.79;0.974;0.984;0.943;0.97;0.954;0.965;0.948;0.939;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.06;7.74;8.11;8.18;7.28;6.95;6.82;7.09;7.2;7.39;7.17;7.66;9.22;10.5;11.03;10.83;11.19;12.17;13.02;13.02;13.59;13.38;13.52;12.04;12.29;11.14;10.31;15.13;17.58;20.7;20.79;10.22;9.47;9.29;9.06;9.35;8.65;9.06;9.13;9.44;9.69;8.96;9.33;9.18;9.33;8.97;8.95;9.06;8.48;9.12;9.8;12.05;13.32;15.27;16.35;15.75;17.75;7.52;6.86;6.39;6.62;7.06;6.17;6.16;6.1;6.15;6.31;6.22;6.22;6.53;6.35;6.18;6.51;6.88;6.3;6.0;6.08;6.16;19.92;19.8;19.93;19.44;19.69;20.03;20.14;19.99;20.42;20.12;19.84;19.97;19.95;19.85;20.27;20.53;20.84;20.44;20.38;20.74;21.05;21.19;21.51;18.61;17.3;16.56;16.41;17.27;16.9;16.73;16.57;13.51;12.93;12.42;12.44;12.81;12.5;12.66;12.49;12.58;12.45;12.48;12.13;11.83;11.14;11.12;10.74;10.48;9.57;8.74;11.27;12.92;14.3;15.83;17.61;8.86;9.0;8.66;8.71;9.48;9.97;10.1;10.36;8.0;8.17;7.69;7.44;8.04;8.94;8.35;7.26;7.18;7.32;6.93;7.51;7.6;7.25;8.69;7.83;7.82;7.78;8.48;7.41;7.38;7.82;6.47;6.67;7.89;7.33;7.19;7.18;6.84;7.63;7.36;7.91;8.14;8.1;6.84;6.61;6.68;6.69;6.51;6.74;6.96;7.14;7.47;7.53;7.9;8.2;8.54;8.07;7.54;7.19;6.83;7.36;7.5;7.01;6.79;7.0;6.8;6.85;7.21;7.43;8.1;8.93;9.6;9.52;9.21;10.11;11.07;12.4;11.86;12.31;13.58;14.07;14.53;13.71;16.25;18.05;19.28;20.7;20.73;18.16;17.3;16.99;16.99;16.57;16.61;16.85;16.69;16.83;17.03;22.42;24.41;25.73;26.31;24.35;8.63;8.78;8.71;8.58;9.34;9.35;10.1;9.84;10.74;10.31;10.85;12.16;6.91;7.49;7.94;8.1;7.22;8.73;9.26;9.16;9.55;10.08;11.31;12.16;11.38;9.18;8.89;9.36;9.11;9.22;8.81;8.56;9.78;10.28;10.02;9.83;11.61;12.74;14.56;13.96;9.67;10.29;10.43;10.27;9.78;11.08;10.33;11.03;10.81;11.26;11.48;11.68;11.91;12.52;13.02;12.9;13.43;13.27;13.29;20.7;19.66;18.63;18.42;20.3;21.08;21.1;22.05;24.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;9;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;8;1 12;11;8;11;4;11;5;8;8;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYI_A:TYR.7-.;1IYI_A:PHE.8-.;1IYI_A:MET.10-.;1IYI_A:ARG.11-.;1IYI_A:GLY.12-.;1IYI_A:ARG.13-.;1IYI_A:ALA.14-.;1IYI_A:ILE.16-.;1IYI_A:ILE.17-.;1IYI_A:TRP.38-.;1IYI_A:LYS.42-.;1IYI_A:LEU.45-.;1IYI_A:PHE.47-.;1IYI_A:GLY.48-.;1IYI_A:LYS.49-.;1IYI_A:ILE.50-.;1IYI_A:PRO.51-.;1IYI_A:ILE.52-.;1IYI_A:HIS.61-.;1IYI_A:GLN.62-.;1IYI_A:SER.63-.;1IYI_A:LEU.64-.;1IYI_A:ALA.65-.;1IYI_A:ILE.66-.;1IYI_A:ASP.95-.;1IYI_A:SER.99-.;1IYI_A:TRP.103-.;1IYI_A:ALA.104-.;1IYI_A:TYR.151-.;1IYI_D:ALA.89-.;1IYI_D:ASP.92-.;1IYI_D:THR.93-.;1IYI_D:ASP.95-.;1IYI_D:ASP.96-.;1IYI_D:PHE.97-.;1IYI_D:ASN.122-.;1IYI_I:CA..-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 10.26;11.09;10.77;10.62;11.34;11.43;12.2;13.35;13.14;13.88;14.82;16.03;15.12;15.05;15.79;17.4;19.28;19.86;21.34;21.28 10.260000228881836;11.09000015258789;10.769999504089355;10.620000839233398;11.34000015258789;11.429999351501465;12.199999809265137;13.350000381469727;13.140000343322754;13.880000114440918;14.820000648498535;16.030000686645508;15.120000839233398;15.050000190734863;15.789999961853027;17.399999618530273;19.280000686645508;19.85999870300293;21.34000015258789;21.280000686645508 10.525000095367432;10.260000228881836;9.0600004196167;9.260000228881836;8.724999904632568;10.75499963760376;10.550000190734863;11.085000038146973;12.920000076293945;11.120000839233398;12.559999942779541;13.020000457763672;13.020000457763672;11.304999828338623;11.429999351501465;14.5600004196167;15.789999961853027;17.359999656677246;19.280000686645508;17.610000610351562 False 20.0 20.0 0.0 0.3240048885345459 1.7032160758972168 1.8 0.22 0.188 6.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 2.53 7723.0 1.6747642969939929 18.70750233862478 16.110000610351562 1.8 1.8 ? 1IYI True 0.032 False True 1IYI_GSH_E 1iyi 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.8 1iyi__1__1.A_1.D__1.E 1iyi 1 artifact 20 13 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.E A 2 1iyi__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 23.4931;2.8204000000000002;19.4484 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 13 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K A 4 1.A_64_63;1.A_63_62;1.A_50_49;1.A_49_48;1.A_13_12;1.A_62_61;1.D_96_95 1.A_7_6;1.A_8_7;1.A_12_11;1.A_13_12;1.A_38_37;1.A_42_41;1.A_45_44;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.A_151_150;1.D_92_91;1.D_96_95 15.0 0.99 18.0 1.05 23.0 ['C3,CA3,N3,C2'] ['843'] ['51.89'] ['23.74'] ['0.13'] ['4.86'] ['144.26'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.68'] ['1.56'] ['CB1,CG1,CD1'] ['372'] ['113.04'] ['2.23'] ['0.59'] ['-2.84'] ['106.69'] Pass GSH -1869801 2 1IYI__J__GSH 0.925 0.118 17.68 1.0 20.0 1.0 D 1800.0 J 2.0 . True 0.088;0.095;0.087;0.103;0.094;0.088;0.073;0.122;0.135;0.096;0.064;0.145;0.087;0.091;0.096;0.135;0.209;0.101;0.154;0.09;0.108;0.086;0.057;0.093;0.103;0.111;0.109;0.082;0.075;0.102;0.132;0.098;0.107;0.112;0.129;0.084;0.096;0.092;0.068 -0.285;-0.381;-0.362;-0.254;-0.397;-0.397;-0.686;0.392;0.521;-0.551;-0.68;0.207;-0.305;-0.479;-0.365;0.525;1.25;0.033;0.912;-0.817;-0.094;-0.443;-0.805;-0.773;-0.205;0.107;-0.068;-0.486;-0.831;-0.127;0.443;-0.081;-0.114;-0.11;0.357;-0.393;-0.122;-0.25;nan 0.981;0.951;0.973;0.946;0.954;0.968;0.956;0.923;0.913;0.939;0.982;0.868;0.97;0.97;0.963;0.887;0.884;0.899;0.882;0.926;0.912;0.956;0.972;0.954;0.958;0.943;0.943;0.959;0.982;0.957;0.96;0.973;0.964;0.954;0.934;0.948;0.95;0.97;0.947 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.68;9.03;8.94;8.82;9.02;8.42;8.88;8.6;8.12;9.73;10.59;11.89;10.73;8.38;8.38;8.43;8.59;8.76;9.12;8.4;8.93;9.6;9.52;9.21;10.11;11.07;12.4;11.86;9.5;9.6;9.76;9.65;10.02;11.34;11.91;11.38;9.48;9.65;9.86;8.99;10.08;10.47;10.96;10.66;10.95;10.51;10.79;13.87;13.93;14.28;14.61;13.05;12.23;12.03;11.77;11.52;11.52;12.04;12.36;14.71;15.35;15.57;14.99;15.53;16.46;16.44;16.54;16.79;17.1;16.96;15.82;15.5;14.52;13.56;17.58;19.74;23.13;22.19;13.74;12.67;12.45;12.33;12.25;12.17;12.03;12.17;12.36;12.03;11.95;12.25;11.92;11.68;11.24;11.86;11.91;11.87;11.67;12.81;14.6;15.94;18.23;19.43;19.48;20.63;11.31;10.87;10.45;10.72;11.0;9.18;9.13;9.49;9.5;9.15;9.0;8.58;9.59;9.69;10.41;10.59;10.52;10.4;9.87;11.0;9.2;23.77;25.5;26.94;27.01;25.38;25.25;25.54;25.52;31.15;31.94;32.06;31.97;32.69;33.85;34.45;35.22;34.87;32.3;31.88;32.04;32.05;31.15;30.31;30.07;29.79;29.74;29.61;29.55;29.36;29.29;29.31;32.12;32.15;32.08;32.17;32.25;32.15;32.3;27.36;26.71;26.32;26.09;26.47;26.26;26.13;26.2;25.97;22.03;21.0;20.18;20.04;20.96;21.27;21.21;21.55;16.55;15.59;14.99;14.7;15.33;14.86;14.59;14.6;14.66;14.57;14.49;14.48;14.23;13.98;13.87;13.66;13.71;13.56;13.06;14.34;15.16;15.88;16.65;17.37;13.28;13.45;13.32;13.35;14.03;14.35;13.89;15.13;13.09;12.96;12.91;12.43;12.79;12.94;13.2;13.02;13.51;13.36;13.34;14.03;14.63;14.37;15.25;11.27;10.6;10.07;9.34;10.88;11.34;11.75;10.92;11.32;12.28;9.61;8.98;8.96;7.97;9.04;8.53;9.02;7.6;8.43;8.52;8.67;8.6;8.65;8.41;8.41;8.61;8.47;8.71;8.56;8.79;9.24;10.3;9.31;8.58;8.76;9.04;8.74;8.67;9.15;9.42;9.6;9.45;9.87;9.88;10.15;9.84;9.78;10.28;10.02;9.83;11.61;12.74;14.56;13.96;13.1;13.98;14.31;14.07;14.35;16.05;18.99;20.04;21.19;21.5;19.21;18.55;18.11;18.19;18.05;18.04;17.92;18.17;18.01;17.82;22.63;24.1;25.09;25.34;23.87;9.06;9.27;9.57;9.62;9.65;10.48;10.56;10.55;10.82;10.66;10.86;10.85;24.08 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYI_A:ALA.89-.;1IYI_A:ASP.92-.;1IYI_A:THR.93-.;1IYI_A:ASP.95-.;1IYI_A:ASP.96-.;1IYI_A:PHE.97-.;1IYI_D:TYR.7-.;1IYI_D:PHE.8-.;1IYI_D:MET.10-.;1IYI_D:ARG.11-.;1IYI_D:GLY.12-.;1IYI_D:ARG.13-.;1IYI_D:ALA.14-.;1IYI_D:ILE.16-.;1IYI_D:ILE.17-.;1IYI_D:ILE.33-.;1IYI_D:GLN.35-.;1IYI_D:TRP.38-.;1IYI_D:PRO.39-.;1IYI_D:LYS.42-.;1IYI_D:LEU.45-.;1IYI_D:PHE.47-.;1IYI_D:GLY.48-.;1IYI_D:LYS.49-.;1IYI_D:ILE.50-.;1IYI_D:PRO.51-.;1IYI_D:ILE.52-.;1IYI_D:HIS.61-.;1IYI_D:GLN.62-.;1IYI_D:SER.63-.;1IYI_D:LEU.64-.;1IYI_D:ALA.65-.;1IYI_D:ILE.66-.;1IYI_D:ASP.95-.;1IYI_D:SER.99-.;1IYI_D:TRP.103-.;1IYI_D:ALA.104-.;1IYI_D:TYR.151-.;1IYI_I:CA..-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 15.66;15.71;15.82;16.19;15.62;16.18;16.73;17.07;16.81;17.16;17.83;18.65;18.49;17.56;17.3;19.37;19.87;20.52;20.48;20.66 15.660000801086426;15.710000038146973;15.820000648498535;16.190000534057617;15.620000839233398;16.18000030517578;16.73000144958496;17.06999969482422;16.809999465942383;17.15999984741211;17.829999923706055;18.649999618530273;18.489999771118164;17.559999465942383;17.299999237060547;19.369998931884766;19.869998931884766;20.520000457763672;20.479999542236328;20.65999984741211 11.90999984741211;12.90999984741211;12.200000286102295;11.865000247955322;12.360000610351562;13.400000095367432;13.789999961853027;14.650000095367432;15.90999984741211;15.390000820159912;16.1850004196167;16.5;16.449999809265137;15.90999984741211;15.90999984741211;17.334999084472656;19.369998931884766;18.649999618530273;21.704999923706055;17.829999923706055 False 20.0 20.0 0.0 0.324031114578247 1.7032160758972168 1.8 0.22 0.188 6.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 2.53 7723.0 1.6747642969939929 18.70750233862478 16.110000610351562 1.8 1.8 ? 1IYI True 0.032 False True 1IYI_GSH_J 1iyi 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.8 1iyi__1__1.A_1.D__1.J 1iyi 1 artifact 18 20 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.J D 2 1iyi__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 6.1895999999999995;-6.565049999999999;27.983999999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 20 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_49_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.K;1.N A;D 4;4 1.D_42_41;1.D_49_48;1.D_64_63;1.D_62_61;1.D_50_49;1.D_13_12;1.D_63_62;1.A_92_91;1.A_96_95 1.A_92_91;1.A_96_95;1.D_7_6;1.D_8_7;1.D_12_11;1.D_13_12;1.D_38_37;1.D_42_41;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98 15.0 0.92 18.0 1.14 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3'] ['42', '47', '3406', '1624', '285'] ['64.66', '44.62', '96.19', '24.52', '139.32'] ['26.13', '23.20', '52.79', '6.67', '60.41'] ['11.12', '4.07', '0.18', '0.32', '0.20'] ['0.00', '2.13', '3.82', '0.86', '4.91'] ['-147.07', '91.49', '-13.95', '-30.13', '-179.20'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.69'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['1.14', '0.68'] ['-3.08', '-2.04'] ['106.15', '105.55'] Pass GSH -1869802 3 1IYI__F__GSH 0.953 0.098 14.61 1.0 20.0 1.0 B 1400.0 F 2.0 . True 0.076;0.075;0.139;0.079;0.06;0.124;0.1;0.103;0.098;0.161;0.086;0.082;0.091;0.118;0.086;0.054;0.109;0.087;0.097;0.087;0.085;0.117;0.112;0.136;0.104;0.11;0.124;0.127;0.094;0.092;0.114;0.125;0.106;0.097;0.12;0.093;0.107;0.073 -0.617;-0.698;0.6;-0.814;-0.752;-0.118;-0.041;-0.205;-0.32;0.505;-0.343;-0.436;-0.802;0.13;-0.443;-0.859;-0.54;-0.571;-0.155;-0.571;-0.433;-0.179;0.052;0.532;0.041;-0.046;0.081;0.321;-0.143;-0.204;0.255;0.468;-0.206;-0.166;0.018;-0.413;0.044;nan 0.963;0.956;0.917;0.972;0.989;0.923;0.971;0.965;0.972;0.876;0.948;0.946;0.941;0.903;0.947;0.976;0.94;0.956;0.951;0.958;0.966;0.971;0.963;0.967;0.981;0.978;0.933;0.914;0.948;0.916;0.963;0.97;0.945;0.973;0.935;0.968;0.947;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.62;10.25;10.46;10.96;9.86;10.35;10.34;10.17;10.8;10.94;10.99;11.5;10.78;11.28;11.62;11.22;11.26;11.98;12.28;12.22;12.72;12.45;12.9;13.3;13.47;12.41;11.53;15.64;18.06;21.7;20.9;11.66;11.1;10.69;10.06;11.1;11.46;11.5;11.77;11.9;12.08;11.71;10.45;10.09;10.25;9.73;9.85;10.08;9.34;9.16;10.91;12.8;14.03;16.1;17.15;17.35;18.45;8.71;8.85;8.65;8.59;8.89;8.35;8.21;8.58;8.52;8.25;8.34;7.89;8.52;8.47;8.51;8.64;8.46;8.77;8.45;8.61;8.67;21.0;21.23;20.83;20.73;21.94;23.18;23.97;24.58;24.39;19.08;18.62;18.69;18.71;18.15;17.21;17.31;16.79;17.08;16.85;16.38;16.55;16.01;16.09;18.77;19.04;19.22;19.39;18.83;19.2;18.98;16.89;17.19;17.48;17.41;17.12;17.0;17.36;17.71;17.97;17.99;17.84;17.63;17.72;17.64;18.3;18.01;17.45;15.36;14.56;14.22;14.3;14.67;14.2;14.41;14.35;14.3;13.89;14.04;13.68;13.01;12.54;12.51;11.8;11.28;10.74;10.31;11.84;13.44;14.44;15.53;16.52;9.62;9.4;9.19;9.36;9.65;9.32;9.42;9.38;9.05;8.96;8.88;8.93;8.58;8.57;8.84;9.16;9.17;9.11;9.0;9.95;10.52;9.89;11.66;9.0;9.0;8.79;9.07;9.38;9.21;10.14;9.19;8.35;10.02;8.97;8.31;8.36;7.81;8.46;8.04;8.14;8.43;7.59;8.29;8.65;8.69;8.87;8.92;9.52;8.37;8.51;8.58;8.02;9.07;9.24;9.71;9.22;8.25;8.5;8.34;8.56;7.61;8.78;8.96;9.23;9.17;9.1;8.91;10.05;9.09;10.78;11.87;11.78;11.55;12.71;13.99;15.81;14.9;13.94;15.29;15.34;15.39;15.72;18.43;19.41;20.25;21.46;21.53;19.56;18.61;18.53;18.3;18.2;18.1;17.83;17.88;17.82;18.06;22.82;24.25;25.31;25.39;24.16;10.05;10.13;9.87;9.48;10.31;11.03;11.8;11.27;11.72;11.91;12.28;12.73;8.52;8.13;8.54;8.02;7.75;10.25;10.84;10.78;10.63;12.0;13.56;14.91;14.24;10.42;10.19;10.23;10.11;10.21;10.89;10.14;11.23;11.75;11.87;11.24;12.84;13.95;15.85;14.43;11.8;12.29;12.47;12.41;12.19;12.75;12.74;13.28;12.52;12.98;13.03;12.45;13.56;13.84;14.22;14.33;14.78;14.47;14.24;29.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYI_B:TYR.7-.;1IYI_B:PHE.8-.;1IYI_B:MET.10-.;1IYI_B:ARG.11-.;1IYI_B:GLY.12-.;1IYI_B:ARG.13-.;1IYI_B:ALA.14-.;1IYI_B:ILE.16-.;1IYI_B:ILE.17-.;1IYI_B:GLN.35-.;1IYI_B:TRP.38-.;1IYI_B:PRO.39-.;1IYI_B:LYS.42-.;1IYI_B:LEU.45-.;1IYI_B:PHE.47-.;1IYI_B:GLY.48-.;1IYI_B:LYS.49-.;1IYI_B:ILE.50-.;1IYI_B:PRO.51-.;1IYI_B:ILE.52-.;1IYI_B:HIS.61-.;1IYI_B:GLN.62-.;1IYI_B:SER.63-.;1IYI_B:LEU.64-.;1IYI_B:ALA.65-.;1IYI_B:ILE.66-.;1IYI_B:ASP.95-.;1IYI_B:SER.99-.;1IYI_B:TRP.103-.;1IYI_B:ALA.104-.;1IYI_B:TYR.151-.;1IYI_C:ALA.89-.;1IYI_C:ASP.92-.;1IYI_C:THR.93-.;1IYI_C:ASP.95-.;1IYI_C:ASP.96-.;1IYI_C:PHE.97-.;1IYI_G:CA..-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 12.7;12.91;12.47;12.04;12.27;13.28;13.93;14.45;14.95;14.53;14.93;15.21;14.6;15.31;16.42;15.53;16.21;16.53;16.7;17.29 12.699999809265137;12.90999984741211;12.469999313354492;12.039999961853027;12.269999504089355;13.279999732971191;13.929999351501465;14.449999809265137;14.949999809265137;14.529999732971191;14.929999351501465;15.210000038146973;14.600000381469727;15.3100004196167;16.420000076293945;15.529999732971191;16.21000099182129;16.530000686645508;16.700000762939453;17.290000915527344 12.520000457763672;12.0;10.890000343322754;10.84000015258789;10.050000190734863;12.279999732971191;12.220000267028809;12.699999809265137;14.029999732971191;12.619999885559082;13.09499979019165;13.929999351501465;13.979999542236328;12.605000019073486;12.584999561309814;15.3100004196167;16.3799991607666;16.010000228881836;16.539999961853027;15.769999980926514 False 20.0 20.0 0.0 0.328150987625122 1.7032160758972168 1.8 0.22 0.188 6.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 2.53 7723.0 1.6747642969939929 18.70750233862478 16.110000610351562 1.8 1.8 ? 1IYI True 0.032 False True 1IYI_GSH_F 1iyi 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.8 1iyi__2__1.B_1.C__1.F 1iyi 2 artifact 18 14 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.F B 2 1iyi__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 11.43985;22.83265;71.67869999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 14 1.B_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_49_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_92_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L B 4 1.B_64_63;1.B_63_62;1.B_50_49;1.B_42_41;1.B_49_48;1.B_13_12;1.B_62_61;1.C_92_91;1.C_96_95 1.B_7_6;1.B_8_7;1.B_12_11;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98;1.C_92_91;1.C_96_95 15.0 1.0 18.0 1.06 23.0 ['O2,C2,CA2,N2', 'O2,C2,N3,CA3'] ['3406', '1624'] ['99.25', '26.21'] ['52.94', '6.56'] ['0.04', '0.33'] ['3.35', '0.74'] ['-10.81', '-31.85'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.73'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.14', '0.00'] ['-2.44', '-2.38'] ['107.59', '104.86'] Pass GSH -1869804 5 1IYI__H__GSH 0.929 0.108 18.96 1.0 20.0 1.0 C 1600.0 H 2.0 . True 0.102;0.084;0.097;0.124;0.09;0.102;0.101;0.11;0.124;0.118;0.094;0.146;0.117;0.12;0.093;0.166;0.315;0.134;0.188;0.097;0.181;0.094;0.095;0.119;0.116;0.119;0.102;0.103;0.098;0.113;0.134;0.104;0.088;0.12;0.14;0.121;0.118;0.089;0.129;0.073 0.0;-0.557;-0.166;0.081;-0.461;-0.072;-0.044;0.114;0.303;-0.211;-0.145;0.223;0.305;0.183;-0.434;1.233;2.896;0.86;1.549;-0.715;1.539;-0.258;-0.127;-0.394;0.091;0.257;-0.228;-0.118;-0.474;0.07;0.488;0.041;-0.548;0.018;0.554;0.534;0.326;-0.319;0.376;nan 0.97;0.963;0.959;0.933;0.957;0.949;0.952;0.903;0.912;0.937;0.971;0.885;0.963;0.97;0.96;0.867;0.722;0.836;0.875;0.916;0.859;0.943;0.919;0.933;0.929;0.899;0.938;0.956;0.979;0.973;0.946;0.967;0.951;0.935;0.932;0.899;0.895;0.976;0.906;0.955 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.25;10.93;10.88;10.14;10.78;10.27;10.97;10.76;11.62;11.48;12.75;13.3;12.93;10.29;10.15;10.42;9.91;10.44;10.42;10.11;10.78;11.87;11.78;11.55;12.71;13.99;15.81;14.9;11.47;12.05;12.22;12.49;12.32;13.32;13.6;13.59;12.12;12.46;12.52;12.52;12.66;13.16;13.7;13.41;13.64;13.52;13.69;19.64;19.38;19.7;19.93;18.44;17.84;17.26;17.41;17.21;16.99;17.08;16.77;20.03;20.32;20.56;20.55;20.53;21.4;21.32;21.44;21.8;21.79;21.91;21.03;20.72;19.97;19.64;21.86;23.31;25.7;24.93;19.07;18.25;17.5;17.28;18.14;18.53;18.31;18.33;18.26;18.48;18.28;17.08;16.58;16.24;15.96;15.73;15.83;15.25;15.06;16.09;17.53;18.75;19.92;21.22;21.04;22.24;14.95;14.66;14.65;14.35;15.01;13.62;13.19;13.4;12.89;12.84;12.25;12.65;11.65;13.64;14.29;14.63;14.85;14.19;14.11;14.66;14.05;32.2;33.55;34.55;34.82;33.4;33.47;33.53;33.41;37.55;38.16;38.25;38.13;38.65;39.39;39.87;40.26;40.19;37.27;36.84;36.9;36.87;36.13;35.32;35.11;34.88;34.91;34.71;34.57;34.53;34.53;34.39;37.02;36.99;36.93;37.03;37.08;37.1;37.02;32.52;31.98;31.66;31.46;31.57;31.38;30.97;30.87;30.53;28.58;27.83;26.9;26.69;28.24;28.92;29.09;28.98;22.79;21.69;21.22;20.98;21.3;20.67;20.11;20.17;20.13;20.07;20.07;20.72;20.07;19.81;19.74;19.36;19.04;18.67;18.12;19.53;20.19;21.08;22.01;21.97;18.35;18.2;18.14;17.73;18.36;18.23;18.48;18.68;18.2;18.29;18.55;18.32;18.26;18.38;18.02;18.76;19.06;19.31;18.96;19.24;19.5;19.47;19.71;16.15;15.13;14.13;14.07;15.18;15.15;15.7;15.06;15.21;15.67;13.06;12.08;11.46;10.68;11.67;11.19;11.1;11.0;10.64;10.91;10.82;10.68;10.79;11.05;11.42;10.47;10.7;10.65;10.97;10.83;11.56;11.25;10.86;10.68;10.84;11.25;11.43;10.59;11.79;12.29;12.41;12.63;12.48;12.84;12.59;12.84;11.23;11.75;11.87;11.24;12.84;13.95;15.85;14.43;15.61;16.39;16.97;16.99;16.15;17.22;26.18;27.59;28.62;28.47;27.51;27.76;27.69;27.7;27.67;27.78;27.79;27.92;27.81;27.93;29.99;31.45;32.53;32.65;31.25;10.87;11.07;11.31;10.93;11.36;11.88;12.13;11.85;12.72;12.54;12.78;13.7;26.9;26.51;26.45;26.31;26.32;26.35;26.17;26.22;26.3;29.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;12;13;12;9;12;5;12;6;9;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;9;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1 5;8;7;8;8;11;12;11;8;11;4;11;5;8;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1IYI_B:ALA.89-.;1IYI_B:ASP.92-.;1IYI_B:THR.93-.;1IYI_B:ASP.95-.;1IYI_B:ASP.96-.;1IYI_B:PHE.97-.;1IYI_C:TYR.7-.;1IYI_C:PHE.8-.;1IYI_C:MET.10-.;1IYI_C:ARG.11-.;1IYI_C:GLY.12-.;1IYI_C:ARG.13-.;1IYI_C:ALA.14-.;1IYI_C:ILE.16-.;1IYI_C:ILE.17-.;1IYI_C:ILE.33-.;1IYI_C:GLN.35-.;1IYI_C:TRP.38-.;1IYI_C:PRO.39-.;1IYI_C:LYS.42-.;1IYI_C:LEU.45-.;1IYI_C:PHE.47-.;1IYI_C:GLY.48-.;1IYI_C:LYS.49-.;1IYI_C:ILE.50-.;1IYI_C:PRO.51-.;1IYI_C:ILE.52-.;1IYI_C:HIS.61-.;1IYI_C:GLN.62-.;1IYI_C:SER.63-.;1IYI_C:LEU.64-.;1IYI_C:ALA.65-.;1IYI_C:ILE.66-.;1IYI_C:ASP.95-.;1IYI_C:SER.99-.;1IYI_C:TRP.103-.;1IYI_C:ALA.104-.;1IYI_C:TYR.151-.;1IYI_C:LEU.198-.;1IYI_G:CA..-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 14.3;15.28;14.93;14.96;14.99;16.01;17.28;17.98;17.87;18.74;19.74;20.57;20.69;19.78;19.65;21.73;22.88;23.63;23.94;24.16 14.300000190734863;15.279999732971191;14.929999351501465;14.960000038146973;14.989999771118164;16.010000228881836;17.280000686645508;17.979999542236328;17.869998931884766;18.740001678466797;19.740001678466797;20.56999969482422;20.690000534057617;19.780000686645508;19.649999618530273;21.73000144958496;22.8799991607666;23.630001068115234;23.940000534057617;24.15999984741211 14.279999732971191;15.25;15.25;14.795000076293945;15.50499963760376;17.630001068115234;18.17000102996826;18.3799991607666;19.199999809265137;18.429999351501465;19.609999656677246;19.864999771118164;19.795000076293945;19.3799991607666;18.75;21.079999923706055;21.760001182556152;21.58500099182129;24.15999984741211;21.52500057220459 False 20.0 20.0 0.0 0.3370656967163086 1.7032160758972168 1.8 0.22 0.188 6.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.09 2.53 7723.0 1.6747642969939929 18.70750233862478 16.110000610351562 1.8 1.8 ? 1IYI True 0.032 False True 1IYI_GSH_H 1iyi 2002-08-26 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.8 1iyi__2__1.B_1.C__1.H 1iyi 2 artifact 19 15 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.H C 2 1iyi__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 28.317349999999998;13.178899999999999;62.272299999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 15 1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_50_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_95_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF02798,Pfam__PF14497,UniProt__O60760 1.L;1.M B;C 4;4 1.C_42_41;1.C_49_48;1.C_64_63;1.C_95_94;1.C_62_61;1.C_50_49;1.C_13_12;1.C_63_62;1.B_96_95 1.B_92_91;1.B_96_95;1.C_7_6;1.C_8_7;1.C_10_9;1.C_12_11;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98 15.0 0.97 18.0 1.09 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O2,C2,N3,CA3'] ['42', '47', '1624'] ['67.40', '42.56', '22.06'] ['30.18', '28.53', '6.86'] ['5.88', '5.49', '1.80'] ['2.38', '4.26', '1.66'] ['-152.30', '85.01', '-27.64'] ['CG1,CD1'] ['2693'] ['1.51'] ['0.02'] ['0.00'] ['2.61'] ['1.56'] ['CB1,CG1,CD1', 'CB2,CA2,C2'] ['372', '85'] ['113.04', '109.76'] ['2.23', '2.06'] ['0.62', '0.15'] ['-2.85', '-2.30'] ['106.67', '105.01'] Pass GSH -1871124 0 4NHZ__Q__GSH 0.911 0.143 54.35 1.0 20.0 1.0 A 301.0 Q 2.0 . True 0.095;0.095;0.073;0.093;0.069;0.073;0.084;0.085;0.097;0.082;0.087;0.107;0.131;0.101;0.108;0.081;0.082;0.093;0.07;0.083;0.078;0.073;0.082;0.088;0.072;0.07;0.086;0.084;0.084;0.101;0.079;0.073;0.081;0.069;0.082;0.071;0.084;0.082;0.073;0.106;0.081;0.089;0.103;0.079;0.066;0.101;0.081;0.08 -0.253;-0.385;-0.605;-0.245;-0.68;-0.69;-0.323;-0.516;-0.715;-0.582;-0.571;0.044;0.193;-0.427;-0.555;-0.559;-0.541;-0.359;-0.573;-0.918;-0.776;-0.605;-0.407;-0.397;-0.979;-0.701;-0.288;-0.367;-0.639;-0.427;-0.588;-0.52;-0.377;-0.68;-0.359;-0.631;-0.393;-0.541;-0.686;-0.349;-0.504;-0.374;-0.396;-0.588;-0.645;-0.02;-0.852;-0.799 0.947;0.979;0.98;0.966;0.972;0.969;0.97;0.951;0.934;0.967;0.966;0.957;0.916;0.936;0.931;0.965;0.981;0.935;0.958;0.964;0.961;0.953;0.935;0.96;0.964;0.986;0.974;0.971;0.967;0.967;0.963;0.985;0.981;0.978;0.978;0.981;0.964;0.97;0.967;0.921;0.957;0.974;0.947;0.968;0.991;0.972;0.955;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.83;24.79;23.15;22.72;22.61;21.55;18.3;20.85;19.26;18.6;26.56;31.77;33.71;31.05;23.3;26.94;23.82;24.96;24.39;34.18;23.13;27.53;28.54;22.79;25.29;26.53;31.99;37.25;22.81;23.32;25.24;24.05;25.77;23.52;21.49;21.29;21.18;22.71;21.16;23.53;27.1;22.85;32.72;22.09;19.96;21.63;23.33;19.29;23.46;16.71;20.73;21.72;27.01;16.38;18.99;17.13;20.18;18.27;20.36;22.93;25.07;29.07;25.12;16.0;22.06;21.52;22.06;14.56;21.47;20.69;30.07;30.19;28.12;31.54;34.72;25.78;26.8;27.16;32.12;48.2;54.69;39.92;35.42;43.5;35.72;60.4;32.76;82.09;57.36;39.45;60.91;60.69;53.99;54.7;59.91;71.87;66.8;25.32;32.73;41.17;37.86;27.19;36.17;42.04;43.38;54.24;35.57;40.89;42.38;46.6;35.97;48.7;54.05;55.62;49.2;26.74;28.95;33.51;27.69;29.44;24.07;22.71;24.34;28.47;22.95;24.91;28.33;21.44;22.17;24.35;20.49;21.8;22.07;20.98;23.1;21.53;32.75;31.55;19.14;21.77;28.89;20.77;24.81;19.44;26.66;26.82;22.01;26.38;29.76;28.38;24.65;32.05;30.01;34.23;46.6;32.85;32.24;26.89;20.37;22.7;26.15;24.6;34.54;23.09;25.26;20.24;26.64;19.82;21.9;27.64;22.92;23.33;30.68;21.69;19.51;22.55;28.08;30.78;24.61;25.47;25.49;31.29;21.1;23.76;22.85;24.43;24.37;24.02;23.68;24.27;26.58;32.61;38.38;33.63;35.52;23.05;18.84;22.58;20.8;30.64;21.18;25.97;21.1;24.02;22.32;20.31;25.96;18.11;20.83;25.22;19.55;17.86;19.98;23.9;19.45;18.2;20.81;21.14;19.23;21.82;20.76;17.36;18.55;27.77;30.77;29.11;33.94;18.93;20.5;22.29;22.9;20.86;43.8;35.96;33.75;24.37;21.9;24.33;27.18;21.28;17.5;23.51;20.96;18.59;20.74;18.53;19.89;28.04;27.76;27.71;19.8;16.83;26.17;25.08;25.16;18.6;19.07;22.2;24.44;17.43;17.93;17.24;20.64;19.49;18.55;17.67;18.15;20.5;23.44;25.67;23.53;27.8;23.3;23.78;26.79;24.07;27.69;31.11;45.84;59.21;34.07;21.23;22.01;25.76;37.47;23.97;20.62;35.93;26.43;27.01;25.23;33.45;28.14;21.94;24.64;28.9;25.94;26.96;43.2;44.52;28.09;40.17;20.76;25.26;32.6;19.42;24.52;23.52;35.53;25.72;26.92;24.93;19.45;18.66;18.85;21.41;27.02;16.8;20.59;26.6;20.24;27.47;22.25;20.23;18.74;21.66;19.8;20.31;19.83;16.9;24.74;19.33;18.73;22.44;20.93;22.35;27.59;24.34;30.79;35.56;20.26;23.32;20.53;22.61;20.55;17.9;22.99;32.82;21.44;20.85;21.62;21.96;21.59;25.11;32.55;35.78;30.01;22.66;24.82;24.81;19.26;25.36;25.26;28.8;25.95;29.08;23.32;22.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;6;15;9;13;10;11;12;10;9;5;5;10;12 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12;9;10;11;9;8;4;4;9;11 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12;9;10;11;9;8;4;4;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_A:SER.47-.;4NHZ_A:LEU.48-.;4NHZ_A:PRO.49-.;4NHZ_A:THR.50-.;4NHZ_A:PRO.51-.;4NHZ_A:ASN.52-.;4NHZ_A:GLY.53-.;4NHZ_A:VAL.54-.;4NHZ_A:LYS.55-.;4NHZ_A:VAL.56-.;4NHZ_A:ILE.72-.;4NHZ_A:PHE.74-.;4NHZ_A:ASP.77-.;4NHZ_A:GLN.79-.;4NHZ_A:LYS.80-.;4NHZ_A:PHE.84-.;4NHZ_A:ASN.88-.;4NHZ_A:ASN.90-.;4NHZ_A:GLY.91-.;4NHZ_A:LYS.92-.;4NHZ_A:ILE.93-.;4NHZ_A:PRO.94-.;4NHZ_A:ALA.95-.;4NHZ_A:PHE.110-.;4NHZ_A:GLU.111-.;4NHZ_A:SER.112-.;4NHZ_A:GLY.113-.;4NHZ_A:ALA.114-.;4NHZ_A:ILE.115-.;4NHZ_A:GLN.144-.;4NHZ_A:MET.145-.;4NHZ_A:GLY.146-.;4NHZ_A:GLY.149-.;4NHZ_A:PRO.150-.;4NHZ_A:GLY.153-.;4NHZ_A:ALA.207-.;4NHZ_A:TRP.211-.;4NHZ_A:ASN.214-.;4NHZ_A:TYR.219-.;4NHZ_B:GLN.139-.;4NHZ_B:HIS.142-.;4NHZ_B:PHE.143-.;4NHZ_B:GLN.144-.;4NHZ_B:MET.145-.;4NHZ_B:GLY.146-.;4NHZ_B:GLY.147-.;4NHZ_B:GLU.178-.;4NHZ_B:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 53.43;87.75;48.29;24.12;46.08;125.54;57.04;60.24;42.53;41.22;46.15;59.4;22.34;32.48;56.43;45.94;69.0;81.77;43.81;43.4 53.43000030517578;87.75;48.290000915527344;24.1200008392334;46.08000183105469;125.54000091552734;57.040000915527344;60.2400016784668;42.529998779296875;41.220001220703125;46.14999771118164;59.400001525878906;22.34000015258789;32.480003356933594;56.43000030517578;45.94000244140625;69.0;81.7699966430664;43.80999755859375;43.400001525878906 24.649999618530273;25.469999313354492;25.180001258850098;25.180001258850098;24.369998931884766;26.3799991607666;26.81999969482422;27.905000686645508;30.010000228881836;27.100000381469727;28.540000915527344;31.770000457763672;30.77999973297119;27.475000381469727;27.05500030517578;34.22999954223633;34.385000228881836;35.75000190734863;35.720001220703125;35.97500038146973 False 20.0 20.0 0.0 1.4605920314788818 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_Q 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__1__1.A__1.Q 4nhz 1 artifact 24 17 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.A;1.B A;B 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.Q A 2 4nhz__1__1.Q 1 Q GSH SMALLMOLECULE cofactor 11 -22.774099999999997;-10.78435;5.69665 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 17 1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_52_type:hydrophobic_contacts;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_92_type:hydrophobic_contacts;1.A_92_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.A_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.A;1.B A;B 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.GA A 3 1.A_111_86;1.A_113_88;1.A_52_27;1.A_79_54;1.A_112_87;1.A_55_30;1.A_80_55;1.A_93_68;1.A_92_67 1.A_50_25;1.A_51_26;1.A_52_27;1.A_53_28;1.A_55_30;1.A_74_49;1.A_79_54;1.A_80_55;1.A_90_65;1.A_91_66;1.A_92_67;1.A_93_68;1.A_94_69;1.A_110_85;1.A_111_86;1.A_112_87;1.A_113_88;1.A_144_119;1.A_145_120;1.A_211_186;1.B_142_129;1.B_143_130;1.B_146_133;1.B_147_134 15.0 1.02 18.0 1.82 23.0 ['O12,C1,CA1,N1'] ['677'] ['108.92'] ['41.91'] ['0.23'] ['4.73'] ['-38.87'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.35'] ['1.55'] ['O11,C1,CA1', 'O12,C1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['639', '639', '34', '85', '366', '34'] ['122.14', '113.38', '111.28', '109.76', '116.54', '114.19'] ['3.53', '3.41', '1.43', '2.06', '2.02', '1.12'] ['0.09', '0.08', '2.74', '0.93', '0.05', '0.47'] ['-2.02', '2.62', '-3.60', '4.07', '4.08', '-2.34'] ['115.02', '122.29', '106.15', '118.16', '124.78', '111.56'] ['HA32', 'O31'] ['2.38', '2.49'] ['0.58', '0.45'] ['24', '100'] Pass GSH -1871125 1 4NHZ__R__GSH 0.945 0.14 53.53 1.0 20.0 1.0 B 301.0 R 2.0 . True 0.092;0.079;0.079;0.073;0.082;0.117;0.077;0.072;0.091;0.092;0.09;0.078;0.07;0.069;0.087;0.099;0.074;0.086;0.138;0.113;0.099;0.125;0.076;0.07;0.097;0.075;0.095;0.106;0.082;0.072;0.076;0.112;0.102;0.099;0.065;0.086;0.103;0.079;0.082;0.068;0.065;0.096;0.077 -0.311;-0.606;-0.588;-0.52;-0.359;-0.343;-0.845;-0.665;-0.474;-0.249;-0.303;-0.511;-0.74;-0.591;-0.471;-0.686;-0.76;-0.594;0.763;-0.094;-0.458;-0.307;-0.675;-0.74;-0.293;-0.484;-0.744;-0.137;-0.436;-0.611;-0.675;-0.414;-0.127;-0.055;-0.754;-0.594;-0.396;-0.588;-0.359;-0.699;-0.87;-0.31;-0.594 0.972;0.973;0.963;0.985;0.984;0.931;0.978;0.971;0.972;0.95;0.964;0.978;0.968;0.98;0.982;0.961;0.967;0.956;0.961;0.92;0.963;0.964;0.97;0.974;0.937;0.971;0.979;0.942;0.974;0.978;0.982;0.933;0.981;0.974;0.979;0.972;0.947;0.968;0.984;0.982;0.978;0.96;0.976 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.09;16.47;20.34;19.21;20.13;17.23;27.6;22.19;18.12;21.02;19.15;16.27;17.22;22.44;24.38;25.5;32.49;22.73;23.2;27.25;25.65;18.93;20.5;22.29;22.9;20.86;43.8;35.96;33.75;24.37;21.9;24.33;27.18;22.24;22.45;20.1;23.02;22.54;22.5;23.12;24.61;27.33;33.7;51.03;31.24;32.15;25.72;22.12;17.91;19.69;23.7;24.16;27.26;26.38;22.92;29.55;27.5;20.38;19.19;20.4;23.35;19.97;20.96;17.96;19.95;24.81;22.67;23.23;24.22;32.72;26.92;22.47;24.16;23.94;24.81;23.7;25.35;27.13;29.08;20.55;20.83;23.5;22.81;29.45;25.6;23.96;34.11;21.29;20.7;29.65;30.62;33.18;19.66;22.41;20.38;20.57;22.32;33.24;24.04;34.81;20.08;21.84;27.53;22.35;21.04;21.33;18.52;24.41;15.97;21.76;23.57;21.91;25.21;25.03;18.73;24.27;26.46;23.81;34.85;25.71;18.79;19.41;20.36;24.46;20.25;23.46;20.42;25.25;34.85;28.1;29.55;30.65;29.77;36.0;32.82;28.13;37.49;47.88;37.73;48.35;43.19;37.27;82.39;41.28;78.45;60.18;40.9;55.82;55.09;48.11;53.1;68.31;63.98;74.89;28.34;42.3;41.28;34.25;38.89;41.74;50.78;39.73;41.46;37.39;44.33;36.27;50.93;52.92;45.61;80.15;76.7;61.8;30.27;26.17;32.2;28.67;23.67;22.13;21.69;26.48;25.76;28.84;24.26;24.92;23.72;27.62;26.31;28.21;31.04;31.63;31.73;21.21;23.25;21.62;23.11;19.3;27.85;26.53;21.62;25.55;27.97;28.09;29.47;28.34;22.78;25.6;20.88;24.04;23.78;38.97;33.8;48.59;22.52;16.81;19.56;21.35;19.17;18.89;24.88;30.4;19.17;20.7;23.35;21.02;24.91;21.85;18.25;20.58;24.8;24.5;20.76;25.75;20.34;23.38;21.69;24.28;23.27;23.57;31.89;19.75;37.15;26.56;28.02;21.13;26.21;18.14;21.55;26.29;28.67;41.06;32.22;25.04;17.09;23.04;20.48;26.37;26.02;24.18;24.27;33.65;30.13;24.57;25.05;18.24;19.99;22.41;25.8;19.19;16.73;21.9;19.14;16.21;19.36;23.01;21.68;20.23;18.74;21.66;19.8;20.31;19.83;16.9;24.74;19.33;18.73;22.44;20.93;22.35;27.59;24.34;30.79;35.56;21.49;18.81;19.17;22.57;22.29;24.94;20.55;19.4;21.72;23.53;23.35;19.83;17.27;18.93;18.38;18.28;15.66;18.12;16.3;22.95;29.79;17.94;22.62;24.86;21.09;18.91;20.76;25.58;25.83;20.74;31.01;30.59;31.28;25.94;24.62;32.52;33.82;33.02;23.89;24.68;32.1;35.61;24.86;27.45;41.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;12;9;5;5;10;12;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;8;15;9;13 10;11;8;4;4;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12 10;11;8;4;4;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_A:HIS.142-.;4NHZ_A:PHE.143-.;4NHZ_A:MET.145-.;4NHZ_A:GLY.146-.;4NHZ_A:GLY.147-.;4NHZ_A:GLU.178-.;4NHZ_A:ARG.181-.;4NHZ_B:SER.47-.;4NHZ_B:LEU.48-.;4NHZ_B:PRO.49-.;4NHZ_B:THR.50-.;4NHZ_B:PRO.51-.;4NHZ_B:ASN.52-.;4NHZ_B:GLY.53-.;4NHZ_B:VAL.54-.;4NHZ_B:LYS.55-.;4NHZ_B:VAL.56-.;4NHZ_B:ILE.72-.;4NHZ_B:PHE.74-.;4NHZ_B:ASP.77-.;4NHZ_B:GLN.79-.;4NHZ_B:LYS.80-.;4NHZ_B:PHE.84-.;4NHZ_B:ASN.88-.;4NHZ_B:ASN.90-.;4NHZ_B:GLY.91-.;4NHZ_B:LYS.92-.;4NHZ_B:ILE.93-.;4NHZ_B:PRO.94-.;4NHZ_B:ALA.95-.;4NHZ_B:PHE.110-.;4NHZ_B:GLU.111-.;4NHZ_B:SER.112-.;4NHZ_B:GLY.113-.;4NHZ_B:ALA.114-.;4NHZ_B:ILE.115-.;4NHZ_B:GLN.144-.;4NHZ_B:MET.145-.;4NHZ_B:GLY.149-.;4NHZ_B:PRO.150-.;4NHZ_B:TRP.211-.;4NHZ_B:ASN.214-.;4NHZ_B:TYR.219-. 0.0 0.0 0.0 0.0 0.0 False False R . 2.0 20.0 20.0 0.0 False 48.99;70.23;18.05;37.45;43.95;45.86;75.02;67.52;46.17;48.88;85.59;45.62;25.87;26.33;54.69;74.07;53.29;91.35;64.97;46.72 48.9900016784668;70.22999572753906;18.049999237060547;37.45000076293945;43.95000076293945;45.86000061035156;75.0199966430664;67.5199966430664;46.16999816894531;48.880001068115234;85.58999633789062;45.619998931884766;25.869998931884766;26.329999923706055;54.689998626708984;74.06999969482422;53.290000915527344;91.35000610351562;64.97000122070312;46.720001220703125 24.369998931884766;24.3799991607666;24.270000457763672;24.270000457763672;24.270000457763672;25.71000099182129;26.290000915527344;27.34000015258789;28.21500015258789;26.020000457763672;28.09000015258789;29.459999084472656;27.34000015258789;25.239999771118164;26.329999923706055;34.80999755859375;37.27000045776367;34.02499961853027;33.92000198364258;38.970001220703125 False 20.0 20.0 0.0 1.367339849472046 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_R 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__1__1.B__1.R 4nhz 1 artifact 21 15 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.A;1.B A;B 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.R B 2 4nhz__1__1.R 1 R GSH SMALLMOLECULE cofactor 11 -9.77035;-14.084399999999997;22.552 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 15 1.B_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_91_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_111_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.B_92_type:hydrophobic_contacts;1.B_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.A;1.B A;B 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.HA B 3 1.B_55_42;1.B_52_39;1.B_93_80;1.B_112_99;1.B_92_79;1.B_91_78;1.B_79_66;1.B_111_98 1.A_142_117;1.A_146_121;1.B_50_37;1.B_51_38;1.B_52_39;1.B_53_40;1.B_55_42;1.B_74_61;1.B_79_66;1.B_90_77;1.B_91_78;1.B_92_79;1.B_93_80;1.B_94_81;1.B_110_97;1.B_111_98;1.B_112_99;1.B_113_100;1.B_115_102;1.B_145_132;1.B_211_198 15.0 0.75 18.0 1.78 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1'] ['42', '47', '2242', '2112'] ['93.12', '55.27', '123.90', '125.26'] ['44.45', '10.86', '32.29', '33.02'] ['40.26', '25.78', '1.61', '1.20'] ['0.00', '0.00', '0.62', '0.66'] ['0.21', '-121.34', '168.75', '-10.10'] ['O11,C1,CA1', 'O12,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['639', '639', '2669', '471', '34', '85'] ['122.14', '113.38', '122.02', '115.83', '111.28', '109.76'] ['3.53', '3.41', '1.83', '1.73', '1.43', '2.06'] ['0.03', '0.10', '0.24', '2.24', '0.23', '0.34'] ['-2.31', '2.55', '-3.71', '4.29', '2.28', '2.26'] ['113.99', '122.08', '115.23', '123.28', '114.53', '114.42'] ['HA31', 'CA3'] ['2.37', '2.91'] ['0.59', '0.54'] ['23', '35'] Pass GSH -1871126 2 4NHZ__S__GSH 0.916 0.157 57.67 1.0 20.0 1.0 C 301.0 S 2.0 . True 0.09;0.069;0.093;0.079;0.069;0.085;0.068;0.079;0.101;0.094;0.085;0.089;0.093;0.113;0.068;0.136;0.085;0.091;0.068;0.061;0.058;0.072;0.068;0.087;0.087;0.085;0.074;0.07;0.103;0.077;0.077;0.068;0.095;0.098;0.073;0.069;0.079;0.111;0.069;0.102;0.078;0.082;0.083;0.077;0.057;0.071;0.098;0.077;0.08 -0.296;-0.719;-0.43;-0.493;-0.714;-0.38;-0.773;-0.412;-0.16;-0.758;-0.516;-0.525;-0.281;-0.094;-0.939;-0.147;-0.466;-0.392;-0.773;-0.734;-1.282;-0.913;-0.699;-0.305;-0.42;-0.795;-0.629;-0.573;0.02;-0.799;-0.8;-0.806;-0.127;-0.073;-0.605;-0.591;-0.519;-0.061;-0.778;-0.411;-0.556;-0.536;-0.707;-0.628;-0.805;-0.555;-0.32;-0.908;-0.799 0.972;0.972;0.97;0.973;0.976;0.969;0.984;0.978;0.941;0.944;0.959;0.945;0.958;0.931;0.972;0.918;0.96;0.983;0.965;0.98;0.978;0.975;0.966;0.974;0.966;0.968;0.986;0.954;0.95;0.98;0.973;0.974;0.958;0.965;0.977;0.978;0.97;0.955;0.967;0.931;0.957;0.971;0.971;0.976;0.981;0.984;0.978;0.975;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.96;21.62;20.82;22.24;22.96;20.47;23.85;24.51;24.19;26.01;26.37;27.37;21.13;23.7;25.43;25.53;20.44;25.01;18.71;20.45;21.57;17.86;27.73;35.21;32.29;36.33;24.43;26.45;23.61;24.65;26.03;30.06;30.0;29.22;30.37;22.38;22.54;28.38;29.38;31.24;23.24;23.97;19.77;21.87;27.08;25.09;26.89;20.53;20.75;20.76;19.42;28.44;26.66;22.63;31.96;21.11;19.3;19.49;21.04;26.6;21.0;17.4;20.32;20.35;21.46;20.08;22.34;19.77;17.4;18.53;26.63;25.4;28.01;31.45;26.56;17.43;15.71;17.59;20.09;14.31;20.33;18.74;30.06;33.69;28.53;27.08;28.43;28.31;26.61;36.73;39.42;44.71;60.38;41.5;38.05;41.71;33.89;62.52;26.56;87.07;61.99;42.94;50.13;58.52;50.67;54.86;55.74;73.77;69.77;23.82;26.57;29.75;35.74;28.14;29.76;43.08;46.53;48.48;28.6;40.17;40.57;46.52;39.58;48.77;60.43;46.35;45.12;26.01;22.61;25.61;28.97;26.47;21.34;26.55;24.06;24.86;24.74;26.19;26.77;23.26;24.96;23.03;23.01;19.62;20.32;25.57;28.46;26.68;28.99;27.47;19.49;20.69;21.94;18.81;26.8;23.98;25.34;25.62;20.4;29.39;25.16;26.44;20.85;26.47;31.72;38.19;48.05;28.55;21.09;24.38;20.43;22.06;22.27;20.92;25.9;26.25;30.46;18.59;25.04;21.63;30.15;31.41;29.76;19.41;18.91;18.59;21.48;23.92;31.07;25.65;22.32;27.09;30.37;29.05;31.59;31.64;32.44;24.62;27.52;19.15;20.32;18.25;27.15;25.3;51.2;32.69;24.55;18.41;19.24;24.8;20.33;25.26;23.49;21.46;19.07;23.7;22.02;20.81;21.72;17.33;21.45;18.33;19.4;17.0;19.18;18.05;17.78;22.78;17.1;24.7;22.88;21.82;25.91;20.41;23.02;28.95;27.42;25.91;29.27;19.19;21.63;21.89;18.08;18.28;37.54;38.63;36.68;22.18;24.48;25.38;27.2;27.12;15.84;15.44;24.31;20.86;22.58;23.26;20.45;24.1;27.49;28.2;17.26;19.35;22.9;25.37;15.2;16.35;22.42;22.78;23.4;21.32;22.35;17.48;19.72;24.01;24.85;25.34;30.2;26.4;26.69;26.64;20.26;23.61;28.4;36.45;47.7;60.69;21.94;22.72;28.29;32.4;26.92;24.29;27.48;23.58;28.24;23.46;25.69;28.64;22.89;22.8;36.25;23.8;32.64;21.62;37.41;27.94;31.5;18.78;20.85;27.6;19.21;26.13;22.88;33.77;23.03;27.99;24.18;21.35;17.34;21.52;21.92;26.26;22.84;24.5;30.49;24.1;25.01;26.9;22.3;18.01;21.1;21.48;21.37;19.47;26.27;24.57;25.71;18.62;20.54;21.56;19.92;22.47;24.74;31.54;38.42;21.05;28.15;27.57;24.28;26.67;20.64;21.85;25.64;21.9;21.34;21.59;22.15;24.48;28.85;25.27;42.34;26.44;25.06;23.59;19.78;26.27;32.91;38.54;26.69;30.59;27.18;26.59;34.34;20.7;30.77;23.46;27.28;26.09;30.76;23.14;20.49 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;15;9;13;10;11;12;10;9;5;5;9;10;12 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12;9;10;11;9;8;4;4;8;9;11 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12;9;10;11;9;8;4;4;8;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_C:TYR.46-.;4NHZ_C:SER.47-.;4NHZ_C:LEU.48-.;4NHZ_C:PRO.49-.;4NHZ_C:THR.50-.;4NHZ_C:PRO.51-.;4NHZ_C:ASN.52-.;4NHZ_C:GLY.53-.;4NHZ_C:VAL.54-.;4NHZ_C:LYS.55-.;4NHZ_C:VAL.56-.;4NHZ_C:ILE.72-.;4NHZ_C:PHE.74-.;4NHZ_C:ASP.77-.;4NHZ_C:GLN.79-.;4NHZ_C:LYS.80-.;4NHZ_C:PHE.84-.;4NHZ_C:ASN.88-.;4NHZ_C:ASN.90-.;4NHZ_C:GLY.91-.;4NHZ_C:LYS.92-.;4NHZ_C:ILE.93-.;4NHZ_C:PRO.94-.;4NHZ_C:ALA.95-.;4NHZ_C:PHE.110-.;4NHZ_C:GLU.111-.;4NHZ_C:SER.112-.;4NHZ_C:GLY.113-.;4NHZ_C:ALA.114-.;4NHZ_C:ILE.115-.;4NHZ_C:GLN.144-.;4NHZ_C:MET.145-.;4NHZ_C:GLY.146-.;4NHZ_C:GLY.149-.;4NHZ_C:PRO.150-.;4NHZ_C:GLY.153-.;4NHZ_C:TRP.211-.;4NHZ_C:ASN.214-.;4NHZ_C:TYR.219-.;4NHZ_D:GLN.139-.;4NHZ_D:HIS.142-.;4NHZ_D:PHE.143-.;4NHZ_D:GLN.144-.;4NHZ_D:MET.145-.;4NHZ_D:GLY.146-.;4NHZ_D:GLY.147-.;4NHZ_D:ILE.148-.;4NHZ_D:GLU.178-.;4NHZ_D:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False S . 2.0 20.0 20.0 0.0 False 59.04;70.87;50.42;26.1;47.8;118.43;77.45;84.21;52.72;41.42;45.45;58.47;21.88;21.87;57.24;57.76;78.83;101.44;40.98;40.98 59.040000915527344;70.87000274658203;50.42000198364258;26.100000381469727;47.79999923706055;118.43000030517578;77.45000457763672;84.20999908447266;52.720001220703125;41.42000198364258;45.45000076293945;58.470001220703125;21.8799991607666;21.869998931884766;57.2400016784668;57.76000213623047;78.83000183105469;101.44000244140625;40.980003356933594;40.980003356933594 25.434999465942383;26.255000114440918;25.90499973297119;25.899999618530273;25.649999618530273;26.25;26.514999389648438;26.65999984741211;26.789999961853027;26.514999389648438;28.05500030517578;29.38499927520752;27.600000381469727;26.984999656677246;26.774999618530273;29.540000915527344;29.75;29.56999969482422;29.755000114440918;34.26000213623047 False 20.0 20.0 0.0 1.466909408569336 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_S 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__2__1.C__1.S 4nhz 2 artifact 24 15 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.C;1.D C;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.S C 2 4nhz__2__1.S 1 S GSH SMALLMOLECULE cofactor 10 -62.40925;-31.83515;38.6559 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 15 1.C_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.C_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_92_type:hydrophobic_contacts;1.C_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_144_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.C;1.D C;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.IA C 3 1.C_111_87;1.C_113_89;1.C_52_28;1.C_79_55;1.C_112_88;1.C_55_31;1.C_80_56;1.C_144_120;1.C_93_69;1.C_92_68 1.C_50_26;1.C_51_27;1.C_52_28;1.C_53_29;1.C_55_31;1.C_74_50;1.C_79_55;1.C_80_56;1.C_90_66;1.C_91_67;1.C_92_68;1.C_93_69;1.C_94_70;1.C_110_86;1.C_111_87;1.C_112_88;1.C_113_89;1.C_144_120;1.C_145_121;1.C_211_187;1.D_142_117;1.D_143_118;1.D_146_121;1.D_147_122 15.0 1.06 18.0 1.64 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.12'] ['1.55'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3'] ['639', '34', '85', '366', '1637'] ['113.38', '111.28', '109.76', '116.54', '122.99'] ['3.41', '1.43', '2.06', '2.02', '2.15'] ['0.08', '1.17', '0.30', '0.47', '0.17'] ['2.42', '-2.50', '3.76', '3.88', '-2.53'] ['121.62', '107.72', '117.53', '124.36', '117.55'] ['HA32', 'CD1'] ['2.48', '2.34'] ['0.48', '0.41'] ['63', '145'] Pass GSH -1871127 3 4NHZ__T__GSH 0.94 0.119 50.63 1.0 20.0 1.0 D 301.0 T 2.0 . True 0.09;0.071;0.079;0.077;0.068;0.095;0.083;0.12;0.079;0.078;0.057;0.082;0.086;0.071;0.073;0.054;0.073;0.073;0.081;0.068;0.085;0.121;0.085;0.083;0.102;0.069;0.073;0.091;0.092;0.088;0.086;0.08;0.071;0.084;0.119;0.082;0.068;0.067;0.084;0.083;0.077;0.081;0.055;0.064;0.075;0.08 -0.598;-0.679;-0.606;-0.8;-0.806;-0.127;-0.341;-0.301;-0.814;-0.571;-0.934;-0.676;-0.361;-0.675;-0.605;-1.005;-0.52;-0.782;-0.948;-0.893;-0.616;0.369;-0.541;-0.707;-0.642;-0.838;-0.69;-0.392;-0.18;-0.846;-0.594;-0.474;-0.631;-0.49;-0.315;-0.486;-0.609;-0.713;-0.639;-0.707;-0.628;-0.377;-0.942;-0.895;-0.657;-0.525 0.952;0.982;0.975;0.973;0.974;0.958;0.979;0.917;0.974;0.966;0.979;0.973;0.955;0.978;0.968;0.984;0.986;0.972;0.941;0.975;0.959;0.962;0.936;0.981;0.962;0.963;0.968;0.952;0.952;0.982;0.973;0.966;0.965;0.968;0.94;0.978;0.974;0.978;0.967;0.971;0.976;0.973;0.981;0.975;0.976;0.98 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.15;22.14;16.69;21.78;26.46;39.82;32.34;27.36;37.54;17.98;20.12;22.35;19.88;21.01;23.87;35.97;25.24;27.54;26.48;20.3;15.56;20.23;21.65;19.7;22.42;25.95;17.74;28.85;24.71;23.17;22.88;21.82;25.91;20.41;23.02;28.95;27.42;25.91;29.27;19.19;21.63;21.89;18.08;18.28;37.54;38.63;36.68;22.18;24.48;25.38;27.2;25.6;22.05;18.89;23.54;21.98;21.84;25.12;27.15;25.82;30.44;41.91;29.95;34.55;24.09;21.73;24.13;20.85;23.61;25.76;31.35;22.97;24.34;25.75;27.72;26.59;23.15;26.51;25.37;24.29;28.88;27.03;25.97;26.34;27.12;22.87;25.56;24.02;19.65;21.45;23.87;19.37;25.87;20.48;22.88;26.71;25.09;28.46;26.22;41.23;32.16;24.88;30.8;23.07;28.35;29.53;25.75;36.0;26.58;20.98;20.74;26.21;21.5;29.39;31.71;24.25;31.06;24.08;23.98;34.49;31.05;23.22;22.01;23.47;22.1;22.36;25.61;33.82;27.16;31.37;21.92;20.4;22.53;22.26;22.48;23.54;22.86;22.79;20.33;23.0;23.64;22.49;24.87;27.76;20.72;30.84;28.25;25.7;34.57;28.66;22.41;21.22;20.21;23.48;23.81;22.68;18.62;24.81;37.93;34.48;34.26;28.76;30.17;33.8;31.41;28.64;38.48;41.94;38.17;37.9;38.32;39.4;79.67;38.48;62.72;73.25;39.23;39.95;50.76;48.57;54.84;71.88;60.15;66.14;31.7;33.52;29.45;37.23;37.22;42.34;42.63;35.73;38.77;33.25;39.23;36.73;39.11;44.78;44.05;95.79;82.39;63.08;24.96;22.36;27.27;26.75;21.26;19.44;22.93;23.49;23.58;26.17;21.09;29.31;23.35;27.9;22.69;26.75;28.94;25.22;28.3;20.5;21.23;26.95;24.99;24.36;32.96;27.83;24.79;25.23;23.29;22.88;24.59;27.44;22.68;25.83;25.54;20.76;22.17;32.82;44.23;54.31;27.59;17.98;22.6;22.29;24.36;27.8;24.18;31.33;20.51;24.53;25.94;20.85;23.91;21.67;22.14;22.23;20.07;22.73;22.29;21.86;18.97;21.12;27.33;28.08;25.14;22.37;27.34;28.23;28.05;25.22;21.35;22.94;23.38;15.9;22.42;23.11;25.77;30.47;27.1;26.38;22.64;29.5;23.22;26.85;31.38;27.92;26.63;32.22;34.43;24.28;22.74;19.2;20.14;23.44;25.16;22.33;17.87;20.02;22.17;16.78;20.8;23.13;23.42;22.3;18.01;21.1;21.48;21.37;19.47;26.27;24.57;25.71;18.62;20.54;21.56;19.92;22.47;24.74;31.54;38.42;22.92;21.02;21.26;22.63;22.27;21.07;24.45;21.12;20.69;22.29;25.34;19.65;18.24;20.51;21.7;23.0;26.26;26.31;25.05;26.44;30.77;20.98;24.75;27.8;24.46;19.45;25.78;22.93;28.0;23.99;34.46;28.74;37.76;30.37;28.05;31.08;30.63;36.53;32.59;34.29;37.07;33.89;36.34;26.71;34.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;10;12;13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;8;15;9;13 9;10;11;9;8;4;4;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12 9;10;11;9;8;4;4;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_C:GLN.139-.;4NHZ_C:HIS.142-.;4NHZ_C:PHE.143-.;4NHZ_C:GLN.144-.;4NHZ_C:MET.145-.;4NHZ_C:GLY.146-.;4NHZ_C:GLY.147-.;4NHZ_C:GLU.178-.;4NHZ_C:ARG.181-.;4NHZ_D:TYR.46-.;4NHZ_D:SER.47-.;4NHZ_D:LEU.48-.;4NHZ_D:PRO.49-.;4NHZ_D:THR.50-.;4NHZ_D:PRO.51-.;4NHZ_D:ASN.52-.;4NHZ_D:GLY.53-.;4NHZ_D:VAL.54-.;4NHZ_D:LYS.55-.;4NHZ_D:VAL.56-.;4NHZ_D:ILE.72-.;4NHZ_D:PHE.74-.;4NHZ_D:ASP.77-.;4NHZ_D:GLN.79-.;4NHZ_D:LYS.80-.;4NHZ_D:PHE.84-.;4NHZ_D:ASN.88-.;4NHZ_D:ASN.90-.;4NHZ_D:GLY.91-.;4NHZ_D:LYS.92-.;4NHZ_D:ILE.93-.;4NHZ_D:PRO.94-.;4NHZ_D:ALA.95-.;4NHZ_D:PHE.110-.;4NHZ_D:GLU.111-.;4NHZ_D:SER.112-.;4NHZ_D:GLY.113-.;4NHZ_D:ALA.114-.;4NHZ_D:ILE.115-.;4NHZ_D:GLN.144-.;4NHZ_D:MET.145-.;4NHZ_D:GLY.149-.;4NHZ_D:PRO.150-.;4NHZ_D:TRP.211-.;4NHZ_D:ASN.214-.;4NHZ_D:TYR.219-. 0.0 0.0 0.0 0.0 0.0 False False T . 2.0 20.0 20.0 0.0 False 64.46;96.99;54.33;29.04;52.42;80.02;39.56;35.49;38.23;53.45;54.49;34.71;30.77;29.19;49.71;43.77;45.98;76.35;43.84;59.86 64.45999908447266;96.98999786376953;54.32999801635742;29.040000915527344;52.42000198364258;80.0199966430664;39.560001373291016;35.4900016784668;38.22999954223633;53.45000076293945;54.4900016784668;34.709999084472656;30.770000457763672;29.190000534057617;49.709999084472656;43.77000045776367;45.980003356933594;76.35000610351562;43.84000015258789;59.86000061035156 25.489999771118164;25.94499969482422;25.71000099182129;25.735000610351562;25.489999771118164;26.86500072479248;27.59000015258789;28.299999237060547;29.175000190734863;27.799999237060547;29.389999389648438;30.079999923706055;28.299999237060547;27.799999237060547;28.07499885559082;35.72999954223633;35.4900016784668;34.709999084472656;38.03499984741211;37.220001220703125 False 20.0 20.0 0.0 1.4383623600006104 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_T 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__2__1.D__1.T 4nhz 2 artifact 23 13 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.C;1.D C;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.T D 2 4nhz__2__1.T 1 T GSH SMALLMOLECULE cofactor 11 -75.50040000000001;-34.9993;21.999249999999996 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 13 1.D_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.D_52_type:hydrophobic_contacts;1.D_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_92_type:hydrophobic_contacts;1.D_92_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.D_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.C;1.D C;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.JA D 3 1.D_55_30;1.D_52_27;1.D_113_88;1.D_93_68;1.D_112_87;1.D_92_67;1.D_79_54;1.D_111_86 1.C_142_118;1.C_143_119;1.C_146_122;1.C_147_123;1.D_50_25;1.D_51_26;1.D_52_27;1.D_53_28;1.D_55_30;1.D_74_49;1.D_79_54;1.D_80_55;1.D_90_65;1.D_91_66;1.D_92_67;1.D_93_68;1.D_94_69;1.D_110_85;1.D_111_86;1.D_112_87;1.D_113_88;1.D_145_120;1.D_211_186 15.0 0.82 18.0 1.2 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.22'] ['20.72'] ['0.90'] ['4.51'] ['138.21'] ['O12,C1,CA1', 'CB2,CA2,C2', 'CA2,C2,N3'] ['639', '85', '366'] ['113.38', '109.76', '116.54'] ['3.41', '2.06', '2.02'] ['0.14', '1.13', '0.05'] ['2.06', '2.64', '2.17'] ['120.42', '115.21', '120.91'] ['CD1'] ['2.24'] ['0.51'] ['44'] Pass GSH -1871128 4 4NHZ__U__GSH 0.912 0.188 55.93 1.0 20.0 1.0 E 301.0 U 2.0 . True 0.096;0.09;0.097;0.085;0.071;0.064;0.077;0.078;0.087;0.075;0.089;0.083;0.141;0.119;0.16;0.104;0.09;0.07;0.08;0.072;0.094;0.095;0.085;0.104;0.103;0.091;0.07;0.09;0.081;0.079;0.081;0.073;0.088;0.064;0.07;0.088;0.073;0.079;0.086;0.076;0.092;0.101;0.087;0.08;0.058;0.068;0.093;0.073;0.086 -0.235;-0.497;-0.155;-0.401;-0.642;-0.839;-0.448;-0.671;-0.86;-0.738;-0.525;-0.513;0.352;-0.148;0.202;-0.026;-0.409;-0.74;-0.395;-1.079;-0.411;-0.193;-0.346;-0.026;-0.541;-0.324;-0.573;-0.244;-0.708;-0.769;-0.549;-0.52;-0.252;-0.773;-0.573;-0.285;-0.669;-0.591;-0.388;-0.815;-0.311;-0.095;-0.644;-0.568;-0.787;-0.609;-0.598;-0.965;-0.706 0.968;0.982;0.985;0.97;0.977;0.974;0.974;0.966;0.932;0.967;0.961;0.938;0.914;0.93;0.911;0.96;0.969;0.975;0.978;0.965;0.964;0.975;0.964;0.953;0.942;0.943;0.982;0.973;0.97;0.973;0.979;0.972;0.971;0.98;0.985;0.962;0.965;0.969;0.962;0.96;0.958;0.963;0.964;0.97;0.987;0.976;0.969;0.963;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.58;18.91;26.41;20.45;18.43;22.83;17.92;20.88;19.02;21.97;27.41;30.51;37.8;30.08;20.85;24.34;28.0;26.44;28.01;28.85;27.75;29.37;27.58;23.69;23.66;26.61;28.7;33.99;28.41;21.5;22.95;22.65;33.84;36.79;34.2;23.07;22.27;25.49;23.74;25.89;34.8;29.51;29.01;25.16;30.61;27.04;20.53;24.89;21.37;20.62;21.92;19.52;20.86;23.14;20.52;22.22;21.39;19.52;28.07;25.53;23.43;26.86;25.26;18.66;20.18;18.31;20.66;21.22;24.45;24.08;26.17;26.68;26.68;30.24;32.41;34.54;33.36;26.51;30.56;47.29;47.14;39.17;40.5;48.25;32.65;52.95;37.3;69.44;50.56;38.61;52.17;40.53;39.46;50.67;63.42;60.1;66.36;22.33;37.21;32.46;32.3;29.66;45.69;45.89;48.86;51.64;37.29;33.6;40.19;38.3;40.95;37.48;84.23;67.88;52.24;20.89;20.81;26.01;26.35;19.24;19.6;25.35;26.07;26.62;22.98;22.1;22.37;27.06;27.7;26.74;20.02;22.92;23.67;23.28;20.17;18.64;30.51;33.71;19.91;23.16;25.58;27.17;25.34;23.79;23.34;27.41;25.22;22.97;26.19;28.99;24.38;31.8;33.91;44.42;43.32;23.31;23.5;19.93;23.22;20.34;26.61;20.94;27.25;17.9;25.04;21.92;24.62;24.41;21.81;21.33;19.27;22.6;22.59;23.87;23.69;18.08;16.3;25.34;25.52;19.51;21.39;27.1;18.86;30.9;28.64;29.29;23.22;25.56;25.44;23.53;28.94;24.53;34.54;32.36;32.54;22.01;22.96;28.07;23.53;25.76;26.06;31.65;26.8;25.31;22.01;20.94;23.95;20.97;20.89;23.26;19.7;17.0;17.93;19.55;19.8;20.99;23.72;22.88;22.05;17.0;20.37;17.41;21.47;19.72;19.84;24.01;25.86;18.24;22.73;21.92;26.07;21.76;45.06;32.98;40.8;27.91;24.44;29.72;29.39;22.46;18.6;20.63;21.75;18.25;20.92;22.82;23.61;19.23;25.95;23.5;27.28;20.58;23.61;24.17;26.04;20.82;18.95;21.77;21.37;20.38;19.46;17.43;20.29;17.83;18.47;22.46;17.33;22.84;25.47;20.54;22.13;22.43;21.54;30.69;26.96;26.7;30.24;32.17;34.7;41.4;41.01;24.06;23.82;36.38;44.24;24.38;25.44;28.65;27.4;30.63;27.04;28.35;32.75;27.48;26.93;27.19;21.12;30.92;28.85;32.15;29.27;26.62;24.06;24.6;28.25;21.21;20.92;23.76;32.1;22.98;23.05;26.2;21.3;22.16;21.3;22.03;19.67;22.53;25.85;29.11;23.08;32.74;22.22;18.44;22.37;21.82;19.99;19.08;22.48;27.75;26.79;21.68;19.86;21.3;22.31;28.83;20.24;28.06;28.67;42.23;23.61;20.44;20.73;27.0;26.38;21.6;16.66;27.27;22.84;24.35;27.75;22.1;25.48;24.4;40.48;34.74;44.03;32.18;34.33;18.44;20.64;28.02;24.56;25.18;32.34;31.68;36.91;39.62;22.31;25.7;23.42;20.71;26.61;25.68;24.68;24.47;25.91;28.23;28.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;6;15;9;13;10;11;12;10;9;5;5;12;10;12 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12;9;10;11;9;8;4;4;11;9;11 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12;9;10;11;9;8;4;4;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_E:SER.47-.;4NHZ_E:LEU.48-.;4NHZ_E:PRO.49-.;4NHZ_E:THR.50-.;4NHZ_E:PRO.51-.;4NHZ_E:ASN.52-.;4NHZ_E:GLY.53-.;4NHZ_E:VAL.54-.;4NHZ_E:LYS.55-.;4NHZ_E:VAL.56-.;4NHZ_E:ILE.72-.;4NHZ_E:PHE.74-.;4NHZ_E:ASP.77-.;4NHZ_E:GLN.79-.;4NHZ_E:LYS.80-.;4NHZ_E:PHE.84-.;4NHZ_E:ASN.88-.;4NHZ_E:ASN.90-.;4NHZ_E:GLY.91-.;4NHZ_E:LYS.92-.;4NHZ_E:ILE.93-.;4NHZ_E:PRO.94-.;4NHZ_E:ALA.95-.;4NHZ_E:PHE.110-.;4NHZ_E:GLU.111-.;4NHZ_E:SER.112-.;4NHZ_E:GLY.113-.;4NHZ_E:ALA.114-.;4NHZ_E:ILE.115-.;4NHZ_E:GLN.144-.;4NHZ_E:MET.145-.;4NHZ_E:GLY.146-.;4NHZ_E:GLY.149-.;4NHZ_E:PRO.150-.;4NHZ_E:GLY.153-.;4NHZ_E:ALA.207-.;4NHZ_E:TRP.211-.;4NHZ_E:ASN.214-.;4NHZ_E:TYR.219-.;4NHZ_F:GLN.139-.;4NHZ_F:HIS.142-.;4NHZ_F:PHE.143-.;4NHZ_F:GLN.144-.;4NHZ_F:MET.145-.;4NHZ_F:GLY.146-.;4NHZ_F:GLY.147-.;4NHZ_F:ARG.174-.;4NHZ_F:GLU.178-.;4NHZ_F:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False U . 2.0 20.0 20.0 0.0 False 51.73;74.01;39.7;43.7;25.62;87.0;50.93;35.39;46.78;51.31;98.38;69.4;25.01;19.94;55.71;55.42;51.38;83.3;59.8;94.0 51.72999954223633;74.01000213623047;39.70000076293945;43.70000076293945;25.6200008392334;87.0;50.93000030517578;35.38999938964844;46.78000259399414;51.30999755859375;98.3800048828125;69.4000015258789;25.010000228881836;19.940000534057617;55.709999084472656;55.42000198364258;51.380001068115234;83.30000305175781;59.79999923706055;94.0 25.579999923706055;25.539999961853027;25.489999771118164;25.34000015258789;25.440000534057617;25.97499942779541;26.190000534057617;27.210000038146973;28.479999542236328;27.06999969482422;28.700000762939453;29.585000038146973;28.700000762939453;27.494999885559082;27.040000915527344;33.9900016784668;35.38999938964844;37.209999084472656;37.05999946594238;37.29999923706055 False 20.0 20.0 0.0 1.4994866847991943 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_U 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__3__1.E__1.U 4nhz 3 artifact 24 15 1.E E 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.E;1.F E;F 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.U E 2 4nhz__3__1.U 1 U GSH SMALLMOLECULE cofactor 11 -13.9482;38.892849999999996;11.5434 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 15 1.E_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.E_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.E_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.E_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.E_52_type:hydrophobic_contacts;1.E_92_type:hydrophobic_contacts;1.E_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.E_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.E;1.F E;F 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.KA E 3 1.E_111_86;1.E_113_88;1.E_52_27;1.E_112_87;1.E_55_30;1.E_80_55;1.E_93_68;1.E_92_67 1.E_50_25;1.E_51_26;1.E_52_27;1.E_53_28;1.E_55_30;1.E_74_49;1.E_79_54;1.E_80_55;1.E_90_65;1.E_91_66;1.E_92_67;1.E_93_68;1.E_94_69;1.E_110_85;1.E_111_86;1.E_112_87;1.E_113_88;1.E_144_119;1.E_145_120;1.E_211_186;1.F_142_116;1.F_143_117;1.F_146_120;1.F_147_121 15.0 0.98 18.0 1.12 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.87'] ['21.20'] ['0.17'] ['4.39'] ['139.28'] ['O11,C1'] ['7201'] ['1.22'] ['0.03'] ['0.00'] ['2.03'] ['1.28'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['1.25'] ['3.01'] ['115.97'] ['CD1', 'HA32', 'CA3'] ['2.24', '2.46', '2.96'] ['0.51', '0.50', '0.48'] ['45', '49', '62'] Pass GSH -1871129 5 4NHZ__V__GSH 0.902 0.148 52.04 1.0 20.0 1.0 F 301.0 V 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;9;10;12;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13 9;10;11;9;8;4;4;8;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12 9;10;11;9;8;4;4;8;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_E:GLN.139-.;4NHZ_E:HIS.142-.;4NHZ_E:PHE.143-.;4NHZ_E:GLN.144-.;4NHZ_E:MET.145-.;4NHZ_E:GLY.146-.;4NHZ_E:GLY.147-.;4NHZ_E:ILE.148-.;4NHZ_E:GLU.178-.;4NHZ_E:ARG.181-.;4NHZ_F:SER.47-.;4NHZ_F:LEU.48-.;4NHZ_F:PRO.49-.;4NHZ_F:THR.50-.;4NHZ_F:PRO.51-.;4NHZ_F:ASN.52-.;4NHZ_F:GLY.53-.;4NHZ_F:VAL.54-.;4NHZ_F:LYS.55-.;4NHZ_F:VAL.56-.;4NHZ_F:ILE.72-.;4NHZ_F:PHE.74-.;4NHZ_F:ASP.77-.;4NHZ_F:GLN.79-.;4NHZ_F:LYS.80-.;4NHZ_F:PHE.84-.;4NHZ_F:ASN.88-.;4NHZ_F:ASN.90-.;4NHZ_F:GLY.91-.;4NHZ_F:ILE.93-.;4NHZ_F:PRO.94-.;4NHZ_F:ALA.95-.;4NHZ_F:PHE.110-.;4NHZ_F:GLU.111-.;4NHZ_F:SER.112-.;4NHZ_F:GLY.113-.;4NHZ_F:ALA.114-.;4NHZ_F:ILE.115-.;4NHZ_F:GLN.144-.;4NHZ_F:MET.145-.;4NHZ_F:GLY.146-.;4NHZ_F:GLY.149-.;4NHZ_F:PRO.150-.;4NHZ_F:TRP.211-.;4NHZ_F:ASN.214-.;4NHZ_F:TYR.219-. 0.0 0.0 1.0 0.0 0.0 False False V . 2.0 20.0 20.0 0.0 False 41.91;67.23;56.86;45.59;28.4;79.45;47.86;66.28;42.77;48.46;68.77;53.55;28.16;37.05;64.35;47.43;58.73;47.94;63.55;46.48 41.90999984741211;67.22999572753906;56.86000061035156;45.59000015258789;28.399999618530273;79.45000457763672;47.86000061035156;66.27999877929688;42.77000045776367;48.46000289916992;68.7699966430664;53.54999923706055;28.15999984741211;37.04999923706055;64.35000610351562;47.43000030517578;58.72999954223633;47.94000244140625;63.54999923706055;46.480003356933594 25.434999465942383;26.040000915527344;25.530000686645508;25.349998474121094;25.530000686645508;27.309999465942383;28.15999984741211;28.369999885559082;29.184999465942383;27.989999771118164;28.369998931884766;29.0;28.619999885559082;28.054999351501465;28.34000015258789;33.04999923706055;33.41499900817871;37.04999923706055;37.489999771118164;38.21500205993652 False 20.0 20.0 0.0 1.4519426822662354 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_V 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__3__1.F__1.V 4nhz 3 artifact 23 15 1.F F 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.E;1.F E;F 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.V F 2 4nhz__3__1.V 1 V GSH SMALLMOLECULE cofactor 11 -27.000549999999997;35.574749999999995;-5.21805 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 15 1.F_91_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.F_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.F_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.F_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_92_type:hydrophobic_contacts;1.F_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.F_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.F F 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.E;1.F E;F 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.LA F 3 1.F_55_29;1.F_52_26;1.F_113_87;1.F_93_67;1.F_112_86;1.F_92_66;1.F_91_65;1.F_79_53;1.F_111_85 1.E_142_117;1.E_143_118;1.E_146_121;1.E_147_122;1.F_50_24;1.F_51_25;1.F_52_26;1.F_53_27;1.F_55_29;1.F_74_48;1.F_79_53;1.F_90_64;1.F_91_65;1.F_92_66;1.F_93_67;1.F_94_68;1.F_110_84;1.F_111_85;1.F_112_86;1.F_113_87;1.F_144_118;1.F_145_119;1.F_211_185 15.0 0.79 18.0 1.07 23.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.37'] ['-3.09'] ['110.72'] ['HA32', 'CA3', 'CA3', 'CD1'] ['2.34', '2.95', '2.31', '2.29'] ['0.63', '0.49', '0.44', '0.46'] ['20', '54', '106', '90'] Pass GSH -1871130 6 4NHZ__W__GSH 0.892 0.169 57.31 1.0 20.0 1.0 G 301.0 W 2.0 . True 0.08;0.085;0.074;0.08;0.111;0.058;0.071;0.099;0.075;0.093;0.076;0.098;0.139;0.081;0.157;0.077;0.085;0.076;0.07;0.079;0.079;0.063;0.077;0.082;0.073;0.081;0.086;0.079;0.074;0.084;0.064;0.07;0.076;0.077;0.086;0.081;0.099;0.067;0.077;0.083;0.092;0.092;0.078;0.056;0.074;0.075;0.082 -0.522;-0.609;-0.586;-0.499;0.107;-0.939;-0.555;-0.204;-1.035;-0.338;-0.822;-0.165;0.321;-0.738;0.159;-0.652;-0.492;-0.641;-0.573;-0.977;-0.753;-0.792;-0.509;-0.536;-0.965;-0.504;-0.288;-0.468;-0.868;-0.691;-0.885;-0.573;-0.466;-0.53;-0.288;-0.469;-0.26;-0.823;-0.8;-0.468;-0.304;-0.567;-0.608;-0.823;-0.502;-0.936;-0.768 0.974;0.976;0.99;0.973;0.961;0.976;0.978;0.923;0.972;0.962;0.965;0.958;0.9;0.946;0.922;0.967;0.975;0.958;0.963;0.956;0.959;0.97;0.959;0.971;0.972;0.976;0.983;0.972;0.978;0.977;0.978;0.978;0.978;0.974;0.964;0.967;0.947;0.978;0.944;0.969;0.977;0.963;0.97;0.986;0.978;0.966;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.62;25.37;22.14;24.84;20.72;25.18;21.02;24.96;25.62;23.12;29.23;34.56;42.7;31.24;24.48;26.46;23.83;26.05;23.88;32.44;25.94;31.06;28.34;25.14;24.84;31.79;36.6;40.1;22.34;23.23;26.16;27.99;23.96;24.7;19.2;25.35;21.31;24.57;21.96;27.54;37.1;23.3;34.99;23.89;22.82;18.67;22.95;24.6;25.01;24.09;21.7;23.13;30.37;18.46;24.04;18.5;19.79;17.43;20.48;23.64;25.53;36.9;31.37;18.46;20.29;21.51;25.14;16.58;22.9;21.7;32.52;30.05;37.08;34.78;34.1;26.81;33.39;26.65;34.76;41.7;52.8;37.55;38.17;43.03;33.62;56.68;36.0;82.14;40.71;45.31;65.13;53.1;50.63;54.6;80.64;54.49;71.35;25.49;32.79;37.34;44.35;30.24;31.99;46.57;45.11;44.14;37.4;45.56;42.49;48.14;50.92;54.94;74.99;58.96;61.52;28.99;29.16;32.53;31.8;33.16;26.51;26.22;24.82;28.56;27.93;24.75;25.16;20.37;23.58;27.3;21.0;25.16;28.07;22.61;23.42;23.62;32.21;31.88;18.37;21.57;27.58;20.71;25.07;21.24;28.43;29.83;23.07;26.82;28.75;27.35;23.07;31.78;27.93;33.15;47.29;28.22;25.88;28.19;21.51;23.08;25.33;24.63;32.92;23.94;26.15;21.23;24.83;23.18;25.55;26.58;26.12;22.72;30.71;21.46;24.73;22.8;23.84;26.4;24.78;25.96;25.36;29.8;23.76;29.95;26.5;28.02;22.99;21.92;16.9;21.33;23.82;29.53;36.67;32.14;37.99;22.6;20.77;22.09;21.92;27.37;24.05;27.48;25.15;23.88;22.81;21.88;24.24;21.54;23.22;28.66;19.09;17.3;20.94;26.12;16.74;19.35;20.57;20.88;21.85;23.02;21.96;17.48;23.44;24.59;27.41;30.38;29.3;23.85;25.7;26.5;23.08;20.05;37.32;35.78;33.03;25.57;27.16;25.74;24.49;19.49;19.52;23.15;23.58;22.28;22.91;19.86;23.04;33.29;32.53;28.72;20.5;16.92;21.23;26.35;21.21;20.59;16.74;21.97;26.27;23.2;23.78;20.54;20.05;22.96;26.8;24.56;31.15;23.12;27.79;27.41;24.14;26.99;41.33;57.6;58.51;45.28;23.85;23.5;30.62;35.62;26.63;21.64;35.6;28.49;29.74;27.43;32.77;30.49;22.8;21.32;30.76;28.15;29.85;24.64;43.13;29.43;29.03;18.69;26.84;30.03;20.1;24.21;20.25;34.46;25.5;34.3;29.39;21.91;22.21;16.92;21.46;22.42;20.15;21.65;30.02;21.73;22.38;19.92;20.07;20.89;25.04;20.05;19.66;15.55;17.45;21.88;18.64;21.28;18.42;16.54;23.13;29.36;26.5;29.39;33.72;24.15;25.24;23.52;23.93;23.11;20.1;26.71;28.5;21.96;22.84;25.45;21.5;29.29;28.18;32.08;38.17;31.68;23.08;30.81;35.23;18.66;25.44;28.46;28.99;27.55;29.83;26.82;28.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;15;9;13;10;11;12;10;9;5;5;10;12 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12;9;10;11;9;8;4;4;9;11 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12;9;10;11;9;8;4;4;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L;L;L;L;L;P;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_G:SER.47-.;4NHZ_G:LEU.48-.;4NHZ_G:PRO.49-.;4NHZ_G:THR.50-.;4NHZ_G:PRO.51-.;4NHZ_G:ASN.52-.;4NHZ_G:GLY.53-.;4NHZ_G:VAL.54-.;4NHZ_G:LYS.55-.;4NHZ_G:VAL.56-.;4NHZ_G:ILE.72-.;4NHZ_G:PHE.74-.;4NHZ_G:ASP.77-.;4NHZ_G:GLN.79-.;4NHZ_G:LYS.80-.;4NHZ_G:PHE.84-.;4NHZ_G:ASN.88-.;4NHZ_G:ASN.90-.;4NHZ_G:GLY.91-.;4NHZ_G:LYS.92-.;4NHZ_G:ILE.93-.;4NHZ_G:PRO.94-.;4NHZ_G:ALA.95-.;4NHZ_G:PHE.110-.;4NHZ_G:GLU.111-.;4NHZ_G:SER.112-.;4NHZ_G:GLY.113-.;4NHZ_G:ALA.114-.;4NHZ_G:ILE.115-.;4NHZ_G:GLN.144-.;4NHZ_G:MET.145-.;4NHZ_G:GLY.146-.;4NHZ_G:GLY.149-.;4NHZ_G:PRO.150-.;4NHZ_G:GLY.153-.;4NHZ_G:TRP.211-.;4NHZ_G:ASN.214-.;4NHZ_G:TYR.219-.;4NHZ_H:GLN.139-.;4NHZ_H:HIS.142-.;4NHZ_H:PHE.143-.;4NHZ_H:GLN.144-.;4NHZ_H:MET.145-.;4NHZ_H:GLY.146-.;4NHZ_H:GLY.147-.;4NHZ_H:GLU.178-.;4NHZ_H:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False W . 2.0 20.0 20.0 0.0 False 49.13;109.33;55.65;43.59;23.84;117.64;52.56;80.67;50.78;42.42;53.13;72.32;23.53;27.9;58.05;49.6;57.82;88.89;48.22;41.09 49.12999725341797;109.33000183105469;55.64999771118164;43.59000015258789;23.84000015258789;117.63999938964844;52.560001373291016;80.66999816894531;50.78000259399414;42.42000198364258;53.12999725341797;72.31999969482422;23.530000686645508;27.899999618530273;58.04999923706055;49.599998474121094;57.81999969482422;88.88999938964844;48.220001220703125;41.09000015258789 25.635000228881836;26.149999618530273;25.8799991607666;25.530000686645508;25.549999237060547;26.579999923706055;27.35999870300293;28.050000190734863;28.190000534057617;27.540000915527344;28.59000015258789;31.780000686645508;29.829999923706055;28.190000534057617;27.960000038146973;33.14999771118164;32.209999084472656;32.790000915527344;36.670000076293945;36.0 False 20.0 20.0 0.0 1.4496657848358154 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_W 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__4__1.G__1.W 4nhz 4 artifact 24 15 1.G G 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.G;1.H G;H 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.W G 2 4nhz__4__1.W 1 W GSH SMALLMOLECULE cofactor 10 -71.19704999999999;-51.80865;93.07435 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 15 1.G_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.G_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.G_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.G_111_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.G_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.G_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_92_type:hydrophobic_contacts;1.G_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.G_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.G;1.H G;H 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.MA G 3 1.G_111_85;1.G_52_26;1.G_79_53;1.G_112_86;1.G_55_29;1.G_80_54;1.G_93_67;1.G_92_66 1.G_50_24;1.G_51_25;1.G_52_26;1.G_53_27;1.G_55_29;1.G_74_48;1.G_79_53;1.G_80_54;1.G_90_64;1.G_91_65;1.G_92_66;1.G_93_67;1.G_94_68;1.G_110_84;1.G_111_85;1.G_112_86;1.G_113_87;1.G_144_118;1.G_145_119;1.G_211_185;1.H_142_131;1.H_143_132;1.H_146_135;1.H_147_136 15.0 1.23 18.0 1.7 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['3.09'] ['1.56'] ['C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3'] ['3342', '34', '85', '366', '1637'] ['111.16', '111.28', '109.76', '116.54', '122.99'] ['2.72', '1.43', '2.06', '2.02', '2.15'] ['0.02', '1.98', '1.59', '0.14', '0.02'] ['-2.14', '-3.07', '4.39', '4.25', '-2.24'] ['105.33', '106.91', '118.82', '125.12', '118.19'] ['HA32', 'HA32', 'HA31'] ['2.23', '1.70', '1.99'] ['0.74', '0.56', '0.45'] ['13', '26', '101'] Pass GSH -1871131 7 4NHZ__X__GSH 0.927 0.173 53.91 1.0 20.0 1.0 H 301.0 X 2.0 . True 0.098;0.061;0.079;0.084;0.064;0.07;0.076;0.11;0.091;0.065;0.087;0.079;0.086;0.079;0.067;0.067;0.076;0.101;0.082;0.065;0.12;0.131;0.11;0.163;0.076;0.091;0.087;0.086;0.103;0.084;0.095;0.057;0.09;0.107;0.098;0.071;0.064;0.101;0.092;0.078;0.073;0.068;0.071;0.073;0.082;0.106 -0.474;-0.854;-0.606;-0.691;-0.885;-0.573;-0.466;-0.442;-0.628;-0.79;-0.564;-0.493;-0.382;-0.493;-0.79;-0.627;-0.716;-0.656;-0.582;-1.073;0.346;0.193;-0.287;0.246;-0.675;-0.392;-0.459;-0.288;-0.627;-0.639;-0.193;-0.916;-0.35;-0.484;-0.199;-0.555;-0.774;-0.251;-0.567;-0.608;-0.52;-0.699;-0.631;-0.669;-0.541;0.071 0.94;0.976;0.97;0.977;0.978;0.978;0.982;0.948;0.973;0.969;0.975;0.966;0.963;0.959;0.973;0.973;0.959;0.949;0.975;0.972;0.968;0.891;0.96;0.91;0.962;0.969;0.955;0.972;0.975;0.975;0.965;0.983;0.976;0.949;0.973;0.982;0.975;0.967;0.963;0.97;0.977;0.971;0.973;0.971;0.955;0.96 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.47;21.36;17.81;23.28;22.5;30.39;36.7;25.84;37.14;16.09;21.2;23.3;20.15;20.72;22.59;30.15;25.24;20.24;22.18;26.5;21.38;16.83;19.94;31.12;29.33;31.48;23.78;26.29;30.25;24.52;21.85;23.02;21.96;17.48;23.44;24.59;27.41;30.38;29.3;23.85;25.7;26.5;23.08;20.05;37.32;35.78;33.03;25.57;27.16;25.74;24.49;25.37;24.13;21.62;21.82;23.93;27.96;26.2;26.11;25.7;40.35;37.82;33.03;31.69;27.49;22.54;21.6;18.47;24.91;26.3;28.56;29.26;28.65;30.51;26.02;23.92;22.3;22.08;24.67;20.87;22.37;22.47;22.27;22.65;21.87;26.24;28.85;34.39;27.68;21.63;23.89;29.16;25.19;26.74;27.45;28.49;29.38;19.22;20.02;26.07;23.68;30.53;24.67;21.96;27.11;21.08;23.27;28.69;28.58;23.96;20.28;21.69;23.7;22.2;27.95;34.4;22.21;36.51;21.48;26.48;27.7;22.01;23.04;22.38;22.22;22.8;19.34;24.97;19.48;21.77;28.75;29.33;20.16;20.37;24.93;31.9;27.83;22.8;20.4;21.28;22.62;24.73;21.56;25.08;23.07;27.96;31.29;30.92;31.84;29.36;32.33;35.56;37.62;28.85;38.82;46.62;32.4;45.9;41.78;45.92;75.19;39.33;80.08;49.6;43.74;61.74;52.42;47.56;55.03;59.02;68.89;75.76;30.34;35.83;33.37;33.64;37.01;49.5;55.87;38.03;51.12;44.77;52.08;49.21;51.69;55.11;48.36;90.12;84.48;82.27;28.16;29.21;28.18;27.51;27.94;21.7;23.51;25.49;23.31;24.22;21.37;27.63;29.25;25.73;25.43;28.07;27.67;33.59;31.03;21.28;22.26;23.93;24.41;19.39;25.8;26.92;27.05;29.99;22.85;24.18;23.16;26.39;22.42;24.13;23.65;25.23;32.63;40.05;32.18;53.51;22.3;17.35;18.13;21.7;22.54;22.75;24.63;32.55;16.25;19.07;26.58;21.4;21.0;23.04;21.06;20.1;24.65;26.12;27.84;25.05;20.53;22.11;23.75;26.55;23.59;23.15;31.63;22.4;35.76;27.51;25.27;25.04;24.71;19.74;21.23;28.29;27.42;37.88;32.34;28.23;23.07;23.24;27.56;25.82;25.34;28.19;26.75;29.43;29.89;24.66;24.84;21.17;20.68;24.61;22.77;20.58;15.92;20.06;17.39;15.84;20.88;22.16;26.63;20.07;20.89;25.04;20.05;19.66;15.55;17.45;21.88;18.64;21.28;18.42;16.54;23.13;29.36;26.5;29.39;33.72;23.64;21.31;19.86;20.95;22.24;22.03;19.77;23.33;22.91;24.68;26.43;18.62;26.72;29.53;20.78;21.43;22.5;19.8;18.13;18.16;23.23;19.86;21.43;21.77;22.91;30.01;18.81;28.28;20.7;27.8;17.55;26.93;27.34;25.29;23.71;30.8;31.42;35.01;28.78;26.23;36.54;37.6;30.12;26.59;32.07;38.59;30.36;27.79;23.97;41.7 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;10;12;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;8;6;15;9;13 9;10;11;9;8;4;4;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;5;14;8;12 9;10;11;9;8;4;4;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;5;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_G:GLN.139-.;4NHZ_G:HIS.142-.;4NHZ_G:PHE.143-.;4NHZ_G:GLN.144-.;4NHZ_G:MET.145-.;4NHZ_G:GLY.146-.;4NHZ_G:GLY.147-.;4NHZ_G:GLU.178-.;4NHZ_G:ARG.181-.;4NHZ_H:SER.47-.;4NHZ_H:LEU.48-.;4NHZ_H:PRO.49-.;4NHZ_H:THR.50-.;4NHZ_H:PRO.51-.;4NHZ_H:ASN.52-.;4NHZ_H:GLY.53-.;4NHZ_H:VAL.54-.;4NHZ_H:LYS.55-.;4NHZ_H:VAL.56-.;4NHZ_H:ILE.72-.;4NHZ_H:PHE.74-.;4NHZ_H:ASP.77-.;4NHZ_H:GLN.79-.;4NHZ_H:LYS.80-.;4NHZ_H:PHE.84-.;4NHZ_H:ASN.88-.;4NHZ_H:ASN.90-.;4NHZ_H:GLY.91-.;4NHZ_H:LYS.92-.;4NHZ_H:ILE.93-.;4NHZ_H:PRO.94-.;4NHZ_H:ALA.95-.;4NHZ_H:PHE.110-.;4NHZ_H:GLU.111-.;4NHZ_H:SER.112-.;4NHZ_H:GLY.113-.;4NHZ_H:ALA.114-.;4NHZ_H:ILE.115-.;4NHZ_H:GLN.144-.;4NHZ_H:MET.145-.;4NHZ_H:GLY.149-.;4NHZ_H:PRO.150-.;4NHZ_H:ALA.207-.;4NHZ_H:TRP.211-.;4NHZ_H:ASN.214-.;4NHZ_H:TYR.219-. 0.0 0.0 0.0 0.0 0.0 False False X . 2.0 20.0 20.0 0.0 False 66.76;87.63;46.19;28.09;56.3;74.78;43.64;45.1;45.1;47.65;67.28;41.08;27.6;23.05;57.78;54.21;55.17;100.62;49.68;60.54 66.75999450683594;87.62999725341797;46.189998626708984;28.09000015258789;56.29999923706055;74.77999877929688;43.63999938964844;45.099998474121094;45.099998474121094;47.64999771118164;67.27999877929688;41.08000183105469;27.600000381469727;23.049999237060547;57.78000259399414;54.209999084472656;55.16999816894531;100.6199951171875;49.68000030517578;60.540000915527344 26.5;26.5;26.039999961853027;26.260000228881836;25.135001182556152;27.059999465942383;27.420000076293945;27.874999046325684;28.21000099182129;27.110000610351562;27.874999046325684;28.469999313354492;28.019999504089355;27.75;27.65000057220459;36.5099983215332;37.0099983215332;35.82999801635742;39.689998626708984;37.0099983215332 False 20.0 20.0 0.0 1.4283483028411863 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_X 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__4__1.H__1.X 4nhz 4 artifact 22 16 1.H H 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.G;1.H G;H 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.X H 2 4nhz__4__1.X 1 X GSH SMALLMOLECULE cofactor 11 -58.29124999999999;-48.5009;76.28805000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 22 16 1.H_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.H_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.H_52_type:hydrophobic_contacts;1.H_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.H_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.H_92_type:hydrophobic_contacts;1.H_92_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.H_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.H_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.H H 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.G;1.H G;H 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.NA H 3 1.H_55_44;1.H_52_41;1.H_113_102;1.H_93_82;1.H_112_101;1.H_92_81;1.H_111_100 1.G_142_116;1.G_143_117;1.G_146_120;1.G_147_121;1.H_50_39;1.H_51_40;1.H_52_41;1.H_53_42;1.H_55_44;1.H_74_63;1.H_79_68;1.H_90_79;1.H_91_80;1.H_92_81;1.H_93_82;1.H_94_83;1.H_110_99;1.H_111_100;1.H_112_101;1.H_113_102;1.H_145_134;1.H_211_200 15.0 0.83 18.0 1.35 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1'] ['55', '677'] ['99.33', '108.09'] ['43.29', '41.16'] ['3.88', '0.90'] ['3.64', '4.28'] ['139.03', '-40.05'] ['O12,C1,CA1', 'CB2,CA2,C2', 'O32,C3,CA3'] ['639', '85', '303'] ['113.38', '109.76', '112.74'] ['3.41', '2.06', '3.47'] ['0.03', '0.45', '0.12'] ['2.77', '3.40', '2.10'] ['122.80', '116.77', '120.04'] ['HA31', 'HA31', 'CA3'] ['2.29', '1.78', '2.90'] ['0.67', '0.46', '0.54'] ['18', '89', '34'] Pass GSH -1871132 8 4NHZ__Y__GSH 0.913 0.226 62.51 1.0 20.0 1.0 I 301.0 Y 2.0 . True 0.073;0.062;0.079;0.088;0.067;0.096;0.083;0.092;0.086;0.097;0.099;0.111;0.099;0.119;0.081;0.149;0.071;0.084;0.08;0.067;0.081;0.077;0.075;0.103;0.094;0.09;0.075;0.081;0.091;0.087;0.08;0.077;0.078;0.073;0.081;0.063;0.105;0.075;0.083;0.084;0.095;0.1;0.077;0.054;0.059;0.085;0.087;0.083 -0.686;-0.844;-0.743;-0.324;-0.753;-0.174;-0.525;-0.18;-0.493;-0.715;-0.204;-0.023;-0.142;0.002;-0.738;0.042;-0.791;-0.508;-0.575;-0.627;-0.948;-0.799;-0.567;0.02;-0.258;-0.725;-0.611;-0.377;-0.224;-0.571;-0.753;-0.628;-0.43;-0.605;-0.377;-0.92;-0.161;-0.64;-0.707;-0.451;-0.234;-0.443;-0.628;-0.859;-0.77;-0.721;-0.767;-0.752 0.978;0.972;0.985;0.978;0.967;0.961;0.956;0.932;0.939;0.956;0.953;0.948;0.947;0.928;0.965;0.94;0.981;0.979;0.966;0.985;0.975;0.97;0.982;0.979;0.958;0.939;0.981;0.963;0.981;0.982;0.965;0.983;0.972;0.961;0.986;0.969;0.949;0.973;0.975;0.972;0.968;0.967;0.976;0.981;0.985;0.97;0.959;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 20.67;18.57;24.06;21.65;21.33;19.41;24.22;21.51;20.26;24.55;23.32;25.72;26.71;26.73;26.45;20.23;18.7;23.62;18.44;22.4;21.8;21.58;25.09;34.26;38.49;32.48;22.3;20.81;29.99;29.17;25.33;28.67;23.0;25.66;24.57;23.59;25.1;26.46;32.72;34.41;23.38;29.08;26.8;28.36;37.68;44.27;30.22;22.92;23.52;24.13;24.58;27.59;37.07;28.51;27.9;22.94;25.5;32.41;22.89;22.39;18.05;28.01;23.3;20.98;21.78;18.39;22.61;26.32;19.5;19.54;30.0;30.07;30.7;31.87;29.39;19.61;16.03;18.88;24.32;17.98;20.86;19.63;25.16;30.56;32.9;31.23;26.6;23.05;28.64;28.66;30.84;42.77;46.28;37.35;47.25;57.0;37.19;77.55;40.83;78.0;52.21;39.66;54.59;48.26;47.74;46.8;56.44;55.03;62.33;24.13;29.73;25.56;33.62;26.3;29.3;36.52;43.86;45.86;31.86;42.54;39.26;42.69;40.39;46.21;121.22;95.32;65.15;23.69;23.29;26.43;27.49;21.68;19.56;23.71;30.09;23.35;27.56;25.26;25.27;23.35;28.0;27.21;19.65;27.36;22.62;23.08;22.55;19.12;29.26;29.92;17.27;21.22;22.75;21.7;25.71;24.43;26.32;28.43;23.18;26.6;26.64;24.14;19.73;23.84;32.64;34.23;58.95;24.32;21.49;24.85;21.54;22.67;27.28;25.58;24.89;21.47;23.92;22.42;20.38;22.1;25.56;25.07;23.14;23.23;21.63;21.69;30.64;18.86;27.66;22.12;24.69;21.69;26.9;25.62;28.0;31.68;30.51;33.81;25.6;17.26;28.16;26.39;22.42;20.64;38.74;27.93;30.91;19.02;23.3;25.05;24.86;22.63;24.01;25.03;27.71;31.45;24.67;21.01;23.91;18.22;18.08;25.11;19.91;20.18;18.0;19.58;22.91;28.81;24.44;26.26;18.33;18.52;20.92;19.29;21.78;21.37;25.48;26.6;27.8;22.43;20.01;18.75;24.75;23.26;40.72;35.59;38.17;23.61;16.69;20.02;22.99;19.54;22.12;23.8;26.78;21.27;25.17;24.04;24.3;15.68;18.34;22.52;18.72;23.94;20.57;21.12;19.08;18.64;26.16;20.56;24.55;30.48;29.56;26.62;30.47;25.98;30.42;27.91;27.23;27.59;29.44;38.39;36.96;38.7;27.44;24.53;29.9;35.15;23.88;24.76;29.39;28.71;30.34;31.84;33.01;38.71;22.39;27.19;28.4;22.39;31.3;34.94;38.32;28.19;28.83;24.11;23.61;24.38;18.71;24.58;25.26;28.41;22.85;26.71;24.49;19.01;17.66;21.78;22.99;20.56;20.73;24.79;28.33;22.92;28.45;23.35;18.13;19.63;17.11;21.15;19.06;29.14;36.98;26.67;23.1;19.18;21.09;26.98;23.75;20.99;25.97;30.82;48.34;19.74;24.76;26.03;28.14;26.27;23.13;24.22;29.2;19.89;23.43;24.86;22.21;27.79;34.9;34.92;27.84;42.91;28.24;34.61;22.71;23.33;23.53;23.29;28.19;36.48;32.02;31.2;36.39;21.65;25.14;22.77;18.67;28.13;25.39;25.31;23.79;27.47;23.6;22.18 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;8;5;15;9;13;10;11;12;10;9;5;5;12;10;12 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;4;14;8;12;9;10;11;9;8;4;4;11;9;11 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;4;14;8;12;9;10;11;9;8;4;4;11;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;P;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_I:TYR.46-.;4NHZ_I:SER.47-.;4NHZ_I:LEU.48-.;4NHZ_I:PRO.49-.;4NHZ_I:THR.50-.;4NHZ_I:PRO.51-.;4NHZ_I:ASN.52-.;4NHZ_I:GLY.53-.;4NHZ_I:VAL.54-.;4NHZ_I:LYS.55-.;4NHZ_I:VAL.56-.;4NHZ_I:ILE.72-.;4NHZ_I:PHE.74-.;4NHZ_I:ASP.77-.;4NHZ_I:GLN.79-.;4NHZ_I:LYS.80-.;4NHZ_I:PHE.84-.;4NHZ_I:ASN.88-.;4NHZ_I:ASN.90-.;4NHZ_I:GLY.91-.;4NHZ_I:LYS.92-.;4NHZ_I:ILE.93-.;4NHZ_I:PRO.94-.;4NHZ_I:ALA.95-.;4NHZ_I:PHE.110-.;4NHZ_I:GLU.111-.;4NHZ_I:SER.112-.;4NHZ_I:GLY.113-.;4NHZ_I:ALA.114-.;4NHZ_I:ILE.115-.;4NHZ_I:GLN.144-.;4NHZ_I:MET.145-.;4NHZ_I:GLY.149-.;4NHZ_I:PRO.150-.;4NHZ_I:GLY.153-.;4NHZ_I:TRP.211-.;4NHZ_I:ASN.214-.;4NHZ_I:TYR.219-.;4NHZ_J:GLN.139-.;4NHZ_J:HIS.142-.;4NHZ_J:PHE.143-.;4NHZ_J:GLN.144-.;4NHZ_J:MET.145-.;4NHZ_J:GLY.146-.;4NHZ_J:GLY.147-.;4NHZ_J:ARG.174-.;4NHZ_J:GLU.178-.;4NHZ_J:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False Y . 2.0 20.0 20.0 0.0 False 103.31;75.56;64.26;52.95;27.97;97.46;50.24;32.31;49.79;47.75;80.14;37.27;30.15;21.82;58.3;89.5;73.61;108.19;65.15;84.51 103.31000518798828;75.55999755859375;64.25999450683594;52.95000076293945;27.969999313354492;97.45999908447266;50.2400016784668;32.30999755859375;49.790000915527344;47.75;80.13999938964844;37.27000045776367;30.149999618530273;21.81999969482422;58.29999923706055;89.5;73.61000061035156;108.18999481201172;65.1500015258789;84.51000213623047 25.40999984741211;25.40999984741211;26.260000228881836;25.579999923706055;26.260000228881836;26.630001068115234;27.969999313354492;28.260000228881836;29.065000534057617;27.899999618530273;28.710000038146973;28.47000026702881;27.459999084472656;28.710000038146973;29.464999198913574;34.2450008392334;35.84000015258789;32.63999938964844;35.30999946594238;34.22999954223633 False 20.0 20.0 0.0 1.464763641357422 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_Y 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__5__1.I__1.Y 4nhz 5 artifact 22 15 1.I I 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.Y I 2 4nhz__5__1.Y 1 Y GSH SMALLMOLECULE cofactor 11 -22.586949999999995;18.878349999999998;65.85170000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 22 15 1.I_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.I_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.I_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.I_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.I_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.I_111_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.I_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.I_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.I_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.I_52_type:hydrophobic_contacts;1.I_92_type:hydrophobic_contacts;1.I_92_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.I_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.I_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.I_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.I I 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.OA I 3 1.I_111_86;1.I_52_27;1.I_112_87;1.I_55_30;1.I_93_68;1.I_92_67 1.I_50_25;1.I_51_26;1.I_52_27;1.I_53_28;1.I_55_30;1.I_74_49;1.I_79_54;1.I_90_65;1.I_91_66;1.I_92_67;1.I_93_68;1.I_94_69;1.I_110_85;1.I_111_86;1.I_112_87;1.I_113_88;1.I_145_120;1.I_211_186;1.J_142_116;1.J_143_117;1.J_146_120;1.J_147_121 15.0 1.04 18.0 1.91 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '843', '285', '285'] ['169.95', '166.22', '48.08', '51.92', '53.02'] ['10.47', '8.97', '20.62', '31.95', '29.91'] ['1.77', '1.80', '0.78', '0.98', '0.77'] ['0.25', '0.25', '4.51', '1.05', '0.35'] ['-3.01', '172.62', '-137.97', '-48.08', '130.37'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.40'] ['1.55'] ['C2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2', 'C3,CA3,N3'] ['3342', '85', '366', '1637', '655', '241'] ['111.16', '109.76', '116.54', '122.99', '121.37', '113.06'] ['2.72', '2.06', '2.02', '2.15', '2.48', '3.08'] ['0.01', '0.92', '0.11', '0.41', '0.28', '1.10'] ['-2.66', '4.06', '4.24', '-3.65', '3.42', '-2.19'] ['103.92', '118.15', '125.09', '115.16', '129.84', '106.30'] ['CD1'] ['2.29'] ['0.46'] ['94'] Pass GSH -1871133 9 4NHZ__Z__GSH 0.915 0.146 54.83 1.0 20.0 1.0 J 301.0 Z 2.0 . True 0.099;0.081;0.096;0.08;0.077;0.086;0.076;0.093;0.083;0.093;0.061;0.088;0.08;0.075;0.09;0.065;0.071;0.091;0.065;0.093;0.072;0.131;0.105;0.074;0.179;0.086;0.076;0.097;0.081;0.099;0.094;0.102;0.096;0.109;0.098;0.066;0.062;0.086;0.1;0.077;0.054;0.104;0.063;0.099;0.087;0.089 -0.458;-0.504;-0.211;-0.753;-0.628;-0.288;-0.466;-0.434;-0.823;-0.598;-0.862;-0.541;-0.474;-0.597;-0.287;-0.823;-0.555;-0.382;-1.18;-0.338;-0.913;0.601;-0.222;-0.846;0.479;-0.443;-0.641;-0.293;-0.377;-0.297;-0.212;0.0;-0.211;-0.456;-0.199;-0.645;-0.815;-0.594;-0.443;-0.628;-0.859;0.034;-0.792;-0.018;-0.459;-0.319 0.965;0.969;0.966;0.965;0.983;0.969;0.984;0.96;0.961;0.956;0.966;0.962;0.959;0.978;0.956;0.977;0.971;0.955;0.961;0.978;0.957;0.945;0.9;0.957;0.934;0.962;0.983;0.965;0.974;0.969;0.951;0.937;0.966;0.927;0.96;0.981;0.984;0.962;0.967;0.976;0.981;0.968;0.979;0.973;0.97;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;9;10;12;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13 9;10;11;9;8;4;4;8;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12 9;10;11;9;8;4;4;8;9;11;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4NHZ_I:GLN.139-.;4NHZ_I:HIS.142-.;4NHZ_I:PHE.143-.;4NHZ_I:GLN.144-.;4NHZ_I:MET.145-.;4NHZ_I:GLY.146-.;4NHZ_I:GLY.147-.;4NHZ_I:ILE.148-.;4NHZ_I:GLU.178-.;4NHZ_I:ARG.181-.;4NHZ_J:SER.47-.;4NHZ_J:LEU.48-.;4NHZ_J:PRO.49-.;4NHZ_J:THR.50-.;4NHZ_J:PRO.51-.;4NHZ_J:ASN.52-.;4NHZ_J:GLY.53-.;4NHZ_J:VAL.54-.;4NHZ_J:LYS.55-.;4NHZ_J:VAL.56-.;4NHZ_J:ILE.72-.;4NHZ_J:PHE.74-.;4NHZ_J:ASP.77-.;4NHZ_J:GLN.79-.;4NHZ_J:LYS.80-.;4NHZ_J:PHE.84-.;4NHZ_J:ASN.88-.;4NHZ_J:ASN.90-.;4NHZ_J:GLY.91-.;4NHZ_J:ILE.93-.;4NHZ_J:PRO.94-.;4NHZ_J:ALA.95-.;4NHZ_J:PHE.110-.;4NHZ_J:GLU.111-.;4NHZ_J:SER.112-.;4NHZ_J:GLY.113-.;4NHZ_J:ALA.114-.;4NHZ_J:ILE.115-.;4NHZ_J:GLN.144-.;4NHZ_J:MET.145-.;4NHZ_J:GLY.146-.;4NHZ_J:GLY.149-.;4NHZ_J:PRO.150-.;4NHZ_J:TRP.211-.;4NHZ_J:ASN.214-.;4NHZ_J:TYR.219-. 0.0 0.0 1.0 0.0 0.0 False False Z . 2.0 20.0 20.0 0.0 False 43.23;76.36;69.51;35.51;47.01;105.05;66.61;66.8;54.15;36.28;64.34;49.92;28.85;32.36;52.49;49.93;36.88;61.16;59.73;60.47 43.22999954223633;76.36000061035156;69.51000213623047;35.5099983215332;47.0099983215332;105.05000305175781;66.61000061035156;66.80000305175781;54.14999771118164;36.28000259399414;64.34000396728516;49.92000198364258;28.849998474121094;32.36000061035156;52.4900016784668;49.93000030517578;36.880001068115234;61.15999984741211;59.72999954223633;60.470001220703125 26.675000190734863;27.510000228881836;26.325000762939453;26.600000381469727;25.73000144958496;28.059999465942383;28.290000915527344;29.520000457763672;29.744999885559082;28.549999237060547;29.69499969482422;31.510000228881836;30.979999542236328;28.059999465942383;27.81999969482422;33.3799991607666;35.7400016784668;36.28000259399414;37.92000198364258;36.78000259399414 False 20.0 20.0 0.0 1.4500257968902588 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_Z 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__5__1.I_1.J__1.Z 4nhz 5 artifact 23 15 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.Z J 2 4nhz__5__1.Z 1 Z GSH SMALLMOLECULE cofactor 10 -9.652600000000001;22.218200000000003;49.161899999999996 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 15 1.J_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.J_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.J_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.J_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.J_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.J_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.J_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.J_92_type:hydrophobic_contacts;1.J_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.J_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.J_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.J_144_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.J_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.J_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.I_146_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.I;1.J I;J 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.PA J 3 1.J_55_29;1.J_144_118;1.J_52_26;1.J_113_87;1.J_93_67;1.J_112_86;1.J_92_66;1.J_79_53;1.J_111_85;1.I_146_121 1.I_142_117;1.I_143_118;1.I_146_121;1.I_147_122;1.J_50_24;1.J_51_25;1.J_52_26;1.J_53_27;1.J_55_29;1.J_74_48;1.J_79_53;1.J_90_64;1.J_91_65;1.J_92_66;1.J_93_67;1.J_94_68;1.J_110_84;1.J_111_85;1.J_112_86;1.J_113_87;1.J_145_119;1.J_211_185 15.0 0.87 18.0 1.25 23.0 ['O12,C1,CA1', 'CA2,C2,N3'] ['639', '366'] ['113.38', '116.54'] ['3.41', '2.02'] ['0.04', '0.68'] ['2.10', '2.68'] ['120.55', '121.94'] ['HA32', 'HA32', 'CA3', 'CD1'] ['1.36', '2.10', '2.04', '2.22'] ['0.89', '0.87', '0.70', '0.53'] ['2', '5', '17', '39'] Pass GSH -1871134 10 4NHZ__AA__GSH 0.927 0.14 51.44 1.0 20.0 1.0 K 301.0 AA 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 29.92;26.06;27.05;28.64;25.8;25.29;28.36;24.34;25.08;25.34;24.74;25.74;30.71;26.55;25.66;25.79;27.01;24.32;21.42;25.6;23.9;25.29;24.65;31.28;31.96;30.77;22.79;30.83;28.49;34.0;27.03;34.49;25.95;29.82;29.11;21.79;26.16;24.5;30.96;25.46;19.77;25.45;29.86;33.85;25.91;33.11;29.42;24.97;28.74;21.98;22.93;28.59;25.83;24.78;27.07;19.2;24.29;26.8;23.09;22.12;29.05;20.13;26.42;24.38;25.86;23.23;20.29;25.35;26.06;18.55;22.66;23.78;29.4;35.85;30.43;23.37;26.81;20.44;20.46;27.35;31.26;26.54;30.01;27.83;28.4;35.53;34.23;29.67;36.79;42.67;30.12;41.43;55.34;47.48;38.07;36.26;31.83;69.23;35.6;80.19;61.6;35.46;67.2;53.72;53.37;52.52;81.95;54.45;72.01;36.31;43.07;44.11;38.52;39.55;57.75;53.76;40.92;48.2;43.46;46.74;34.94;50.88;62.51;64.36;129.48;84.15;59.51;27.64;26.38;31.47;25.57;25.0;24.67;28.97;30.31;27.41;26.37;24.53;33.59;31.03;33.65;29.67;40.82;30.96;29.87;26.0;20.53;21.6;31.79;26.82;23.76;24.83;30.86;27.04;30.03;25.33;28.48;34.52;30.75;26.02;20.04;25.94;25.43;31.92;24.28;39.35;25.87;22.8;26.19;25.91;31.52;23.8;21.32;24.91;21.4;24.51;26.99;21.94;22.99;27.54;25.65;25.39;24.78;30.0;35.49;23.31;37.53;27.9;24.35;24.19;19.75;28.28;29.01;28.8;30.82;75.74;34.49;44.38;23.64;25.28;24.05;24.42;30.39;29.4;28.04;29.04;25.2;20.19;20.69;21.36;25.68;26.07;25.12;23.06;17.9;22.62;24.38;21.74;25.99;19.46;20.66;21.17;21.86;26.28;21.0;22.92;26.85;33.39;27.54;26.76;21.81;23.09;22.23;30.92;20.86;32.03;30.23;47.84;24.29;27.92;27.91;26.88;18.48;22.6;30.52;24.75;23.02;27.93;24.67;25.55;26.32;26.85;23.99;26.47;20.32;22.49;20.67;23.03;21.63;19.44;25.84;18.02;18.89;27.87;20.55;34.18;27.21;22.53;28.9;35.49;31.52;26.64;32.12;34.27;40.17;30.26;28.09;37.0;37.11;30.29;22.55;38.97;24.87;39.12;25.02;30.59;37.2;25.0;20.55;17.34;20.07;25.47;34.74;40.47;24.88;38.78;21.39;20.82;17.12;19.8;23.07;24.09;31.38;24.87;22.35;26.01;17.94;15.35;18.71;20.29;20.15;22.04;31.1;23.8;21.56;27.13;21.97;22.06;16.73;20.16;18.8;22.17;21.92;21.16;27.32;26.39;23.73;25.54;32.23;25.22;24.36;44.27;34.31;47.78;24.09;31.23;26.12;35.53;21.29;20.03;32.95;26.13;18.84;21.46;23.21;30.03;27.2;42.25;43.88;39.98;31.44;21.21;23.01;25.43;19.2;23.08;26.51;24.75;25.74;29.77;26.76;26.89 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13;10;11;12;10;9;5;5;10;12 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;9;10;11;9;8;4;4;9;11 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;9;10;11;9;8;4;4;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_K:TYR.46-.;4NHZ_K:SER.47-.;4NHZ_K:LEU.48-.;4NHZ_K:PRO.49-.;4NHZ_K:THR.50-.;4NHZ_K:PRO.51-.;4NHZ_K:ASN.52-.;4NHZ_K:GLY.53-.;4NHZ_K:VAL.54-.;4NHZ_K:LYS.55-.;4NHZ_K:VAL.56-.;4NHZ_K:ILE.72-.;4NHZ_K:PHE.74-.;4NHZ_K:ASP.77-.;4NHZ_K:GLN.79-.;4NHZ_K:LYS.80-.;4NHZ_K:PHE.84-.;4NHZ_K:ASN.88-.;4NHZ_K:ASN.90-.;4NHZ_K:GLY.91-.;4NHZ_K:ILE.93-.;4NHZ_K:PRO.94-.;4NHZ_K:ALA.95-.;4NHZ_K:PHE.110-.;4NHZ_K:GLU.111-.;4NHZ_K:SER.112-.;4NHZ_K:GLY.113-.;4NHZ_K:ALA.114-.;4NHZ_K:ILE.115-.;4NHZ_K:GLN.144-.;4NHZ_K:MET.145-.;4NHZ_K:GLY.146-.;4NHZ_K:GLY.149-.;4NHZ_K:PRO.150-.;4NHZ_K:TRP.211-.;4NHZ_K:ASN.214-.;4NHZ_K:TYR.219-.;4NHZ_L:GLN.139-.;4NHZ_L:HIS.142-.;4NHZ_L:PHE.143-.;4NHZ_L:GLN.144-.;4NHZ_L:MET.145-.;4NHZ_L:GLY.146-.;4NHZ_L:GLY.147-.;4NHZ_L:GLU.178-.;4NHZ_L:ARG.181-. 0.0 0.0 1.0 0.0 0.0 False False AA . 2.0 20.0 20.0 0.0 False 39.92;75.31;46.58;30.26;44.29;109.68;44.35;62.3;44.94;35.78;59.52;34.27;23.6;46.71;69.68;49.56;47.06;56.2;51.83;57.01 39.92000198364258;75.31000518798828;46.58000183105469;30.260000228881836;44.290000915527344;109.68000030517578;44.349998474121094;62.29999923706055;44.94000244140625;35.78000259399414;59.52000045776367;34.27000045776367;23.600000381469727;46.709999084472656;69.68000030517578;49.560001373291016;47.060001373291016;56.20000076293945;51.82999801635742;57.0099983215332 27.05500030517578;27.530000686645508;27.05500030517578;27.05500030517578;26.540000915527344;27.725000381469727;29.09999942779541;29.070000648498535;29.85999870300293;28.5600004196167;28.665000915527344;30.75;28.92500114440918;28.210000038146973;28.740001678466797;31.875;34.27000045776367;36.26000213623047;36.020002365112305;39.54999923706055 False 20.0 20.0 0.0 1.455345869064331 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_AA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__6__1.K__1.AA 4nhz 6 artifact 23 15 1.K K 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.K;1.L K;L 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.AA K 2 4nhz__6__1.AA 1 AA GSH SMALLMOLECULE cofactor 11 -75.63445;1.19635;-4.665649999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 23 15 1.K_91_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.K_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.K_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.K_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.K_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.K_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.K_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.K_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.K_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.K_92_type:hydrophobic_contacts;1.K_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.K_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.K_55_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.K_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.K_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.K K 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.K;1.L K;L 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.RA;1.QA L;K 3;3 1.K_111_85;1.K_113_87;1.K_52_26;1.K_91_65;1.K_79_53;1.K_112_86;1.K_55_29;1.K_93_67;1.K_92_66 1.K_50_24;1.K_51_25;1.K_52_26;1.K_53_27;1.K_55_29;1.K_74_48;1.K_79_53;1.K_80_54;1.K_90_64;1.K_91_65;1.K_92_66;1.K_93_67;1.K_94_68;1.K_110_84;1.K_111_85;1.K_112_86;1.K_113_87;1.K_145_119;1.K_211_185;1.L_142_118;1.L_143_119;1.L_146_122;1.L_147_123 15.0 0.72 18.0 1.11 23.0 ['O12,C1,CA1', 'CA2,C2,N3'] ['639', '366'] ['113.38', '116.54'] ['3.41', '2.02'] ['0.13', '0.22'] ['2.06', '2.45'] ['120.41', '121.48'] Pass GSH -1871135 11 4NHZ__BA__GSH 0.935 0.198 59.01 1.0 14.0 1.0 L 301.0 BA 2.0 . True 0.063;0.076;0.075;0.072;0.074;0.1;0.086;0.082;0.084;0.091;0.084;0.091;0.1;0.086;0.11;0.145;0.087;0.137;0.094;0.084;0.1;0.066;0.086;0.092;0.092;0.08;0.083;0.083;0.077;0.086;0.071;0.076;0.114;0.086 -0.698;-0.922;-0.876;-0.709;-0.629;-0.273;-0.361;-0.46;-0.399;-0.392;-0.323;-0.382;-0.671;-0.594;0.114;0.416;-0.644;-0.132;-0.258;-0.508;-0.243;-0.645;-0.875;-0.457;-0.249;-0.866;-0.468;-0.341;-0.53;-0.288;-0.893;-0.594;-0.012;-0.388 0.973;0.969;0.981;0.979;0.979;0.974;0.974;0.973;0.963;0.959;0.968;0.938;0.899;0.973;0.938;0.939;0.977;0.972;0.97;0.964;0.956;0.976;0.963;0.96;0.977;0.944;0.944;0.987;0.966;0.958;0.98;0.949;0.947;0.967 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.29;27.92;27.91;26.88;19.4;20.87;25.86;24.71;26.36;32.67;32.53;35.38;32.24;25.35;28.76;24.02;22.64;24.18;28.06;24.05;27.76;32.41;32.07;32.15;20.86;21.35;23.32;23.29;24.56;25.04;28.99;22.85;22.22;22.39;24.56;26.21;21.21;20.97;25.0;21.8;17.8;20.54;20.14;21.71;20.19;20.89;27.34;40.89;47.03;36.84;22.83;22.84;32.98;28.06;25.37;28.32;26.91;25.93;27.07;25.33;27.57;24.9;28.18;33.25;26.29;24.03;26.33;25.99;35.91;34.75;26.94;25.95;23.31;27.97;24.15;25.13;29.3;30.24;31.21;22.39;29.75;26.63;21.83;23.42;20.89;22.18;24.48;24.7;25.74;19.57;20.88;24.43;23.45;22.01;27.0;29.23;27.8;30.55;27.45;23.7;30.72;30.04;27.32;29.92;23.5;39.86;29.46;29.44;35.67;41.54;41.58;39.09;48.46;35.3;66.82;30.96;66.35;45.82;41.13;50.1;37.9;39.39;56.89;66.98;63.15;71.39;24.78;33.38;35.51;31.53;34.34;43.81;41.15;43.9;49.7;32.5;27.42;38.36;29.4;37.11;37.08;101.56;87.5;72.75;21.36;21.29;24.48;26.09;19.34;17.91;23.45;27.67;26.97;23.32;22.73;25.6;25.23;22.36;23.68;19.73;23.14;24.94;20.88;19.31;21.24;34.14;32.76;16.46;29.61;26.89;20.62;27.57;25.98;23.04;26.93;25.24;23.45;29.17;29.14;24.58;30.76;35.62;40.06;47.03;24.48;26.55;22.86;20.64;21.25;28.76;25.46;25.27;21.84;25.94;20.9;22.34;25.14;24.23;27.17;26.5;27.94;28.53;25.03;34.5;26.75;46.64;32.17;28.77;21.4;18.34;25.59;22.46;24.21;28.59;23.93;18.53;21.93;21.59;19.25;23.29;23.33;25.29;24.73;31.79;27.15;25.62;23.4;22.65;23.47;21.4;21.73;25.02;21.41;21.15;26.36;20.54;26.69;25.94;23.93;21.41;19.91;24.38;20.4;18.67;24.59;19.72;27.89;29.35;27.25;27.69;31.08;30.72;28.3;30.48;23.27;28.92;40.56;54.5;37.82;47.37;29.35;30.42;32.21;40.09;27.97;26.75;24.95;29.65;30.21;27.99;32.91;36.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;10;12;13;7;9;8;8;8;9;5;8;10;9;12;9;10;10;12;9;9;5;10;9;8;10;7;5;8;5;10;15;9;13 4;9;11;12;6;8;7;7;7;8;4;7;9;8;11;8;9;9;11;8;8;4;9;8;7;9;6;4;7;4;9;14;8;12 4;9;11;12;6;8;7;7;7;8;4;7;9;8;11;8;9;9;11;8;8;4;9;8;7;9;6;4;7;4;9;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_K:GLY.146-.;4NHZ_K:GLU.178-.;4NHZ_K:ARG.181-.;4NHZ_L:TYR.46-.;4NHZ_L:SER.47-.;4NHZ_L:LEU.48-.;4NHZ_L:PRO.49-.;4NHZ_L:THR.50-.;4NHZ_L:PRO.51-.;4NHZ_L:ASN.52-.;4NHZ_L:GLY.53-.;4NHZ_L:VAL.54-.;4NHZ_L:LYS.55-.;4NHZ_L:ILE.72-.;4NHZ_L:PHE.74-.;4NHZ_L:ASP.77-.;4NHZ_L:GLN.79-.;4NHZ_L:LYS.80-.;4NHZ_L:PHE.84-.;4NHZ_L:ASN.88-.;4NHZ_L:ASN.90-.;4NHZ_L:GLY.91-.;4NHZ_L:LYS.92-.;4NHZ_L:ILE.93-.;4NHZ_L:PRO.94-.;4NHZ_L:GLU.111-.;4NHZ_L:SER.112-.;4NHZ_L:GLY.149-.;4NHZ_L:PRO.150-.;4NHZ_L:GLY.153-.;4NHZ_L:GLN.154-.;4NHZ_L:TRP.211-.;4NHZ_L:ASN.214-.;4NHZ_L:TYR.219-. 0.0 0.0 0.0 0.0 0.0 False False BA . 2.0 14.0 14.0 0.0 False 36.09;37.08;123.43;47.42;88.71;56.47;25.19;17.58;58.27;56.76;58.77;102.77;59.13;58.48 36.09000015258789;37.08000183105469;123.43000030517578;47.42000198364258;88.70999908447266;56.470001220703125;25.190000534057617;17.579999923706055;58.27000045776367;56.76000213623047;58.77000045776367;102.7699966430664;59.12999725341797;58.480003356933594 29.349998474121094;28.59000015258789;28.18000030517578;27.789999961853027;28.760000228881836;29.234999656677246;28.47000026702881;28.014999389648438;27.969999313354492;34.34000015258789;34.239999771118164;35.380001068115234;35.619998931884766;36.58500099182129 False 14.0 14.0 0.0 1.0404653549194336 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_BA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__6__1.L__1.BA 4nhz 6 artifact 12 6 1.L L 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.L L 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.BA L 2 4nhz__6__1.BA 1 BA GSH SMALLMOLECULE cofactor 7 -61.92264285714286;-3.883357142857143;-22.553428571428572 SC[C@@H](C(=O)NCC(=O)O)NC(=O)C [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])S[H] 220.051777864 -1.3782999999999992 4.0 5.0 0.0 14.0 False False True True 4 12 6 1.L_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.L_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.L_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.L_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.L_92_type:hydrophobic_contacts;1.L_92_type:salt_bridges__lig_group:carboxylate__protispos:True 1.L L 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.L L 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.RA L 3 1.L_52_28;1.L_92_68;1.L_79_55;1.L_93_69 1.L_50_26;1.L_51_27;1.L_52_28;1.L_53_29;1.L_74_50;1.L_79_55;1.L_90_66;1.L_91_67;1.L_92_68;1.L_93_69;1.L_94_70;1.L_211_187 8.0 1.49 13.0 2.93 16.0 ['CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2'] ['1167', '1167'] ['159.84', '159.86'] ['9.26', '9.29'] ['8.35', '4.98'] ['0.17', '0.26'] ['-14.06', '166.00'] ['O2,C2'] ['10000'] ['1.23'] ['0.02'] ['0.00'] ['-3.48'] ['1.16'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['1229', '1229', '34', '85', '34'] ['116.10', '121.95', '111.28', '109.76', '114.19'] ['1.69', '1.84', '1.43', '2.06', '1.12'] ['0.49', '0.64', '4.23', '3.87', '4.79'] ['2.98', '-4.40', '-4.64', '5.50', '-7.02'] ['121.15', '113.86', '104.66', '121.10', '106.31'] ['HA32', 'CA3', 'CA3', 'CD1'] ['2.14', '2.74', '2.26', '2.23'] ['0.83', '0.71', '0.41', '0.51'] ['9', '16', '153', '46'] Pass GSH -1871136 12 4NHZ__CA__GSH 0.931 0.15 51.42 1.0 20.0 1.0 M 301.0 CA 2.0 . True 0.069;0.062;0.09;0.072;0.078;0.073;0.068;0.066;0.096;0.089;0.074;0.088;0.11;0.096;0.081;0.093;0.076;0.077;0.087;0.074;0.104;0.076;0.087;0.06;0.089;0.113;0.081;0.077;0.071;0.081;0.094;0.086;0.081;0.057;0.068;0.084;0.083;0.105;0.078;0.082;0.095;0.07;0.068;0.06;0.081;0.094 -0.778;-0.844;-0.497;-0.624;-0.538;-0.605;-0.773;-0.645;-0.271;-0.831;-0.76;-0.548;0.114;-0.365;-0.738;-0.773;-0.675;-0.624;-0.459;-0.502;-0.613;-0.822;-0.343;-0.855;-0.374;-0.4;-0.504;-0.448;-0.631;-0.708;-0.536;-0.45;-0.377;-0.904;-0.794;-0.508;-0.456;-0.365;-0.556;-0.536;-0.52;-0.766;-0.609;-0.752;-0.852;-0.582 0.966;0.98;0.978;0.947;0.964;0.966;0.971;0.968;0.966;0.935;0.974;0.948;0.959;0.943;0.972;0.981;0.965;0.971;0.95;0.955;0.966;0.976;0.96;0.966;0.971;0.945;0.97;0.972;0.975;0.968;0.975;0.975;0.972;0.986;0.974;0.964;0.972;0.95;0.981;0.973;0.949;0.983;0.985;0.991;0.954;0.962 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.94;23.29;21.33;24.84;20.93;23.57;25.26;25.93;24.04;27.17;23.73;24.0;22.02;20.39;21.12;22.66;17.25;25.05;17.9;19.4;24.05;23.43;28.1;31.3;45.9;33.58;25.92;31.19;28.36;27.38;29.25;23.99;34.51;27.11;18.79;21.09;24.07;23.84;30.13;27.67;24.56;30.08;26.76;22.91;32.25;31.82;24.94;22.45;25.84;24.65;21.44;21.87;28.95;25.08;28.69;23.5;23.24;19.58;21.14;21.82;19.47;23.06;22.06;20.68;22.16;21.36;23.66;20.26;21.21;19.16;23.07;23.41;28.21;31.04;26.57;19.81;21.14;20.88;23.97;19.74;19.65;27.7;25.06;36.09;35.29;37.83;25.95;27.96;32.35;27.99;30.71;34.48;43.94;35.12;36.77;33.32;37.1;66.78;42.27;69.82;72.09;33.49;46.27;43.12;53.28;39.85;69.64;49.0;52.76;30.6;34.7;28.07;28.94;31.41;41.6;40.87;37.72;42.14;36.28;31.7;39.73;32.22;40.35;40.34;58.78;78.09;54.71;24.5;22.47;29.26;28.41;20.78;18.43;17.98;20.51;19.74;22.86;19.46;24.2;24.01;22.99;19.5;24.01;26.37;27.15;22.54;21.73;19.84;28.43;27.26;21.13;21.43;25.49;27.71;26.13;25.7;27.61;26.99;25.92;23.56;29.32;27.72;21.93;22.32;35.28;38.09;50.71;23.46;18.59;21.06;21.84;21.31;23.16;20.45;34.75;21.44;25.08;26.21;20.17;22.71;24.19;16.41;23.43;19.41;22.7;21.73;24.42;18.89;18.93;23.1;23.23;22.48;24.42;28.22;27.76;24.08;29.97;22.65;18.13;19.78;15.74;19.65;18.05;24.48;21.54;28.09;25.01;21.96;31.79;25.47;28.97;25.52;30.17;24.82;32.38;30.56;22.37;25.09;18.48;20.89;22.85;23.37;18.89;17.92;17.98;21.46;18.61;17.52;21.01;22.46;21.96;16.32;17.99;18.41;20.86;21.94;22.19;23.93;20.78;15.67;22.57;22.49;19.73;21.59;22.86;28.28;36.6;21.06;20.01;20.08;21.26;21.12;20.12;21.97;18.81;18.8;24.01;26.17;20.71;21.0;22.24;19.76;23.02;24.6;22.82;26.29;26.13;31.88;23.83;24.75;22.82;23.84;19.65;20.63;22.87;27.8;20.99;28.53;29.99;39.45;27.63;28.26;29.55;28.6;32.65;33.64;30.88;40.33;29.53;29.32;30.25;43.29;22.59;21.53;20.65;21.64;28.84;33.28;32.74;23.45;37.11;14.44;20.72;18.99;17.57;17.11;18.92;33.14;26.27;21.64;21.33;20.4;14.57;16.85;23.47;16.51;22.88;24.55;18.45;31.72;22.08;26.07;17.14;21.26;24.49;17.84;20.56;23.19;22.17;24.57;26.1;17.56;19.36;16.54;19.49;18.5;33.6;33.86;35.87;21.87;22.12;23.38;25.18;23.63;22.3;16.32;24.29;21.7;23.72;24.47;23.05;21.64;35.15;33.43;28.4;30.23;27.37;19.71;21.31;19.63;21.41;22.44;26.58;24.4;26.25;21.11;22.13 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;8;15;9;13;10;11;12;10;9;5;5;10;12 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12;9;10;11;9;8;4;4;9;11 12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;7;14;8;12;9;10;11;9;8;4;4;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_M:TYR.46-.;4NHZ_M:SER.47-.;4NHZ_M:LEU.48-.;4NHZ_M:PRO.49-.;4NHZ_M:THR.50-.;4NHZ_M:PRO.51-.;4NHZ_M:ASN.52-.;4NHZ_M:GLY.53-.;4NHZ_M:VAL.54-.;4NHZ_M:LYS.55-.;4NHZ_M:VAL.56-.;4NHZ_M:ILE.72-.;4NHZ_M:PHE.74-.;4NHZ_M:ASP.77-.;4NHZ_M:GLN.79-.;4NHZ_M:LYS.80-.;4NHZ_M:PHE.84-.;4NHZ_M:ASN.88-.;4NHZ_M:ASN.90-.;4NHZ_M:GLY.91-.;4NHZ_M:LYS.92-.;4NHZ_M:ILE.93-.;4NHZ_M:PRO.94-.;4NHZ_M:ALA.95-.;4NHZ_M:PHE.110-.;4NHZ_M:GLU.111-.;4NHZ_M:SER.112-.;4NHZ_M:GLY.113-.;4NHZ_M:ALA.114-.;4NHZ_M:ILE.115-.;4NHZ_M:GLN.144-.;4NHZ_M:MET.145-.;4NHZ_M:GLY.149-.;4NHZ_M:PRO.150-.;4NHZ_M:TRP.211-.;4NHZ_M:ASN.214-.;4NHZ_M:TYR.219-.;4NHZ_N:GLN.139-.;4NHZ_N:HIS.142-.;4NHZ_N:PHE.143-.;4NHZ_N:GLN.144-.;4NHZ_N:MET.145-.;4NHZ_N:GLY.146-.;4NHZ_N:GLY.147-.;4NHZ_N:GLU.178-.;4NHZ_N:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False CA . 2.0 20.0 20.0 0.0 False 63.11;87.91;44.71;29.75;58.31;70.64;41.88;34.69;41.39;62.95;56.92;41.08;30.2;28.99;45.2;51.98;62.05;69.58;60.35;46.72 63.1099967956543;87.91000366210938;44.709999084472656;29.75;58.30999755859375;70.63999938964844;41.880001068115234;34.689998626708984;41.38999938964844;62.95000076293945;56.92000198364258;41.08000183105469;30.200000762939453;28.989999771118164;45.20000076293945;51.980003356933594;62.04999923706055;69.58000183105469;60.349998474121094;46.720001220703125 23.93000030517578;25.010000228881836;24.335000038146973;24.649999618530273;23.97000026702881;25.84000015258789;26.989999771118164;27.690000534057617;28.09000015258789;27.640000343322754;28.9399995803833;29.53499984741211;28.100000381469727;28.100000381469727;28.100000381469727;35.28000259399414;35.119998931884766;34.689998626708984;34.599998474121094;36.525001525878906 False 20.0 20.0 0.0 1.4301350116729736 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_CA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__7__1.M__1.CA 4nhz 7 artifact 23 17 1.M M 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.M;1.N M;N 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.CA M 2 4nhz__7__1.CA 1 CA GSH SMALLMOLECULE cofactor 11 -27.0315;-27.587;76.8391 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 17 1.M_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.M_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.M_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.M_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.M_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.M_111_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.M_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.M_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.M_52_type:hydrophobic_contacts;1.M_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.M_79_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.M_92_type:hydrophobic_contacts;1.M_92_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:False;1.M_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.M_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.M_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.M_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.M M 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.M;1.N M;N 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.SA;1.TA M;N 3;3 1.M_111_85;1.M_52_26;1.M_79_53;1.M_112_86;1.M_55_29;1.M_80_54;1.M_93_67;1.M_92_66 1.M_50_24;1.M_51_25;1.M_52_26;1.M_53_27;1.M_55_29;1.M_74_48;1.M_79_53;1.M_80_54;1.M_90_64;1.M_91_65;1.M_92_66;1.M_93_67;1.M_94_68;1.M_110_84;1.M_111_85;1.M_112_86;1.M_113_87;1.M_145_119;1.M_211_185;1.N_142_117;1.N_143_118;1.N_146_121;1.N_147_122 15.0 0.74 18.0 1.34 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.03'] ['20.58'] ['0.70'] ['4.63'] ['137.90'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '85', '366', '34', '303'] ['111.28', '109.76', '116.54', '114.19', '112.74'] ['1.43', '2.06', '2.02', '1.12', '3.47'] ['0.58', '0.32', '0.03', '0.30', '0.28'] ['-2.08', '2.25', '2.15', '-2.49', '2.17'] ['108.31', '114.40', '120.89', '111.39', '120.27'] Pass GSH -1871137 13 4NHZ__DA__GSH 0.9 0.218 63.25 1.0 20.0 1.0 N 301.0 DA 2.0 . True 0.108;0.074;0.092;0.094;0.086;0.073;0.074;0.121;0.092;0.083;0.112;0.075;0.088;0.071;0.081;0.077;0.075;0.093;0.086;0.081;0.107;0.084;0.09;0.087;0.093;0.095;0.079;0.065;0.075;0.069;0.079;0.086;0.095;0.076;0.077;0.088;0.094;0.095;0.07;0.068;0.075;0.067;0.084;0.077;0.075;0.104;0.073 -0.318;-0.626;-0.304;-0.536;-0.45;-0.52;-0.502;-0.164;-0.696;-0.752;0.209;-0.611;-0.541;-0.642;-0.479;-0.53;-0.657;-0.162;-0.493;-0.948;-0.027;-0.639;-0.35;-0.644;-0.281;-0.326;-0.591;-0.662;-0.845;-0.68;-0.468;-0.443;-0.654;-0.593;-0.448;-0.285;-0.411;-0.52;-0.766;-0.609;-0.484;-0.717;-0.323;-0.509;-0.619;-0.177;-0.686 0.897;0.966;0.972;0.975;0.975;0.976;0.984;0.942;0.948;0.969;0.949;0.973;0.982;0.972;0.979;0.979;0.969;0.975;0.933;0.967;0.953;0.961;0.962;0.963;0.965;0.985;0.966;0.99;0.968;0.984;0.978;0.969;0.967;0.978;0.976;0.967;0.978;0.949;0.983;0.985;0.981;0.979;0.977;0.958;0.972;0.965;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.53;23.56;33.19;23.7;26.32;22.41;36.77;25.27;28.59;22.63;19.09;23.81;19.17;23.91;22.43;34.67;26.68;33.62;27.56;16.81;17.7;18.42;19.74;21.93;23.89;23.98;30.93;24.44;25.45;23.58;21.96;16.32;17.99;18.41;20.86;21.94;22.19;23.93;20.78;15.67;22.57;22.49;19.73;21.59;22.86;28.28;36.6;18.92;24.6;27.13;24.81;23.97;19.34;26.87;25.24;22.16;24.69;24.78;20.98;22.38;24.64;27.21;33.33;36.38;31.99;29.63;23.93;25.25;25.49;19.91;26.95;30.99;33.32;28.66;35.52;23.06;26.6;32.54;17.98;29.25;28.03;27.02;26.34;22.44;23.77;23.8;21.06;22.41;19.92;21.17;20.88;19.1;23.24;21.19;23.35;19.39;27.44;31.99;21.54;27.59;27.18;24.09;22.95;25.92;18.57;21.97;20.19;19.49;22.81;31.51;30.91;31.39;23.8;26.12;22.62;24.87;21.49;28.59;27.0;26.63;26.42;21.39;20.03;27.33;32.96;32.21;22.67;21.19;19.51;21.85;23.5;24.44;29.14;17.95;17.67;17.36;18.06;26.04;27.96;22.12;33.07;20.56;20.65;22.38;20.11;24.6;19.47;14.67;17.23;19.06;24.87;17.02;19.03;18.08;17.88;16.86;22.42;21.56;24.16;22.16;24.83;15.74;14.37;14.75;21.46;14.36;19.45;18.88;25.24;31.31;28.34;28.15;27.2;25.38;26.11;33.52;33.36;41.49;46.63;37.06;34.24;40.08;31.18;57.0;26.45;75.8;38.88;25.88;28.19;30.42;36.98;29.74;29.03;47.1;39.57;49.82;23.06;24.67;24.92;26.57;23.79;24.97;22.97;26.93;25.06;24.85;24.15;24.21;24.79;24.72;23.05;24.14;20.84;20.72;23.92;24.19;25.85;26.2;26.24;19.36;21.5;22.06;19.36;27.34;23.39;24.2;27.54;28.12;21.69;23.31;20.88;22.43;28.92;22.62;22.17;23.21;28.16;17.51;26.15;21.45;21.74;28.73;27.8;19.89;23.02;20.74;22.04;22.9;24.6;20.8;21.68;20.59;25.13;26.4;24.52;29.11;28.76;26.17;27.41;17.15;22.39;19.62;23.29;23.05;41.14;34.13;25.42;18.57;18.51;23.84;18.77;28.54;23.46;17.79;20.88;25.24;22.58;26.35;23.24;17.76;20.83;20.27;18.77;18.73;16.21;18.42;16.16;25.34;17.78;21.12;17.14;21.26;24.49;17.84;20.56;23.19;22.17;24.57;26.1;17.56;19.36;16.54;19.49;18.5;33.6;33.86;35.87;21.87;22.12;23.38;25.18;22.85;16.44;19.1;22.88;18.11;19.5;22.72;19.86;25.87;26.9;27.35;16.5;17.73;22.53;22.64;21.86;19.29;18.94;26.55;24.62;14.87;16.55;18.78;20.25;17.93;19.52;18.73;19.42;19.43;22.13;21.87;24.75;26.71;18.86;27.48;27.53;22.14;23.04;32.21;46.85;70.09;38.07;20.64;21.39;24.67;31.06;22.18;24.77;24.62;29.12;29.39;24.21;29.37;28.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;12;10;12;13;7;9;8;8;8;9;5;8;10;8;9;12;10;12;9;9;5;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;6;15;9;13 9;10;11;9;8;4;4;11;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12 9;10;11;9;8;4;4;11;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;9;11;8;8;4;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;5;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_M:GLN.139-.;4NHZ_M:HIS.142-.;4NHZ_M:PHE.143-.;4NHZ_M:GLN.144-.;4NHZ_M:MET.145-.;4NHZ_M:GLY.146-.;4NHZ_M:GLY.147-.;4NHZ_M:ARG.174-.;4NHZ_M:GLU.178-.;4NHZ_M:ARG.181-.;4NHZ_N:TYR.46-.;4NHZ_N:SER.47-.;4NHZ_N:LEU.48-.;4NHZ_N:PRO.49-.;4NHZ_N:THR.50-.;4NHZ_N:PRO.51-.;4NHZ_N:ASN.52-.;4NHZ_N:GLY.53-.;4NHZ_N:VAL.54-.;4NHZ_N:LYS.55-.;4NHZ_N:VAL.56-.;4NHZ_N:ILE.72-.;4NHZ_N:PHE.74-.;4NHZ_N:GLN.79-.;4NHZ_N:PHE.84-.;4NHZ_N:ASN.88-.;4NHZ_N:ASN.90-.;4NHZ_N:GLY.91-.;4NHZ_N:ILE.93-.;4NHZ_N:PRO.94-.;4NHZ_N:ALA.95-.;4NHZ_N:PHE.110-.;4NHZ_N:GLU.111-.;4NHZ_N:SER.112-.;4NHZ_N:GLY.113-.;4NHZ_N:ALA.114-.;4NHZ_N:ILE.115-.;4NHZ_N:GLN.144-.;4NHZ_N:MET.145-.;4NHZ_N:GLY.146-.;4NHZ_N:GLY.149-.;4NHZ_N:PRO.150-.;4NHZ_N:GLY.153-.;4NHZ_N:ALA.207-.;4NHZ_N:TRP.211-.;4NHZ_N:ASN.214-.;4NHZ_N:TYR.219-. 0.0 0.0 2.0 0.0 0.0 False False DA . 2.0 20.0 20.0 0.0 False 71.72;107.79;48.25;44.73;26.57;105.46;89.05;93.75;48.88;37.29;55.52;49.58;24.02;26.42;67.7;79.1;57.21;99.15;66.14;66.72 71.7199935913086;107.78999328613281;48.25;44.72999954223633;26.56999969482422;105.45999908447266;89.05000305175781;93.75;48.880001068115234;37.290000915527344;55.52000045776367;49.58000183105469;24.020000457763672;26.420000076293945;67.69999694824219;79.0999984741211;57.209999084472656;99.1500015258789;66.13999938964844;66.7199935913086 23.90999984741211;24.0;23.94499969482422;23.809999465942383;23.97000026702881;24.75;25.570000648498535;26.675000190734863;27.230000495910645;26.50999927520752;27.4350004196167;28.73000144958496;27.59000015258789;26.630001068115234;26.420000076293945;30.100000381469727;30.575000762939453;30.71000099182129;31.989999771118164;30.420000076293945 False 20.0 20.0 0.0 1.4840786457061768 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_DA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__7__1.N__1.DA 4nhz 7 artifact 24 14 1.N N 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.M;1.N M;N 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.DA N 2 4nhz__7__1.DA 1 DA GSH SMALLMOLECULE cofactor 11 -14.1465;-30.74855;60.162 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 14 1.N_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.N_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.N_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.N_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.N_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.N_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.N_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.N_92_type:hydrophobic_contacts;1.N_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.N_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.N_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.N_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.N_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.N_80_type:salt_bridges__lig_group:carboxylate__protispos:True 1.N N 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.M;1.N M;N 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.TA N 3 1.N_55_30;1.N_52_27;1.N_80_55;1.N_113_88;1.N_93_68;1.N_112_87;1.N_92_67;1.N_111_86 1.M_142_116;1.M_143_117;1.M_146_120;1.M_147_121;1.N_50_25;1.N_51_26;1.N_52_27;1.N_53_28;1.N_55_30;1.N_74_49;1.N_79_54;1.N_80_55;1.N_90_65;1.N_91_66;1.N_92_67;1.N_93_68;1.N_94_69;1.N_110_85;1.N_111_86;1.N_112_87;1.N_113_88;1.N_144_119;1.N_145_120;1.N_211_186 15.0 0.87 18.0 0.93 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['73.81'] ['32.87'] ['12.86'] ['0.00'] ['152.35'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.01'] ['1.55'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.65'] ['2.57'] ['114.95'] ['CA3', 'HA32', 'HA32'] ['2.24', '2.49', '1.80'] ['0.50', '0.47', '0.47'] ['50', '84', '87'] Pass GSH -1871138 14 4NHZ__EA__GSH 0.886 0.154 59.4 1.0 20.0 1.0 O 301.0 EA 2.0 . True 0.063;0.088;0.079;0.082;0.1;0.073;0.07;0.083;0.076;0.092;0.07;0.109;0.115;0.071;0.11;0.093;0.069;0.082;0.062;0.095;0.091;0.088;0.077;0.099;0.082;0.088;0.061;0.065;0.096;0.1;0.087;0.06;0.069;0.08;0.08;0.076;0.085;0.08;0.081;0.083;0.082;0.075;0.085;0.078;0.081;0.098;0.091 -0.826;-0.541;-0.493;-0.46;-0.099;-0.69;-0.573;-0.56;-1.02;-0.36;-0.959;0.09;-0.062;-0.893;-0.525;-0.281;-0.757;-0.541;-0.716;-0.744;-0.479;-0.324;-0.509;-0.142;-0.838;-0.378;-0.734;-0.754;-0.365;-0.443;-0.43;-0.752;-0.591;-0.474;-0.494;-0.641;-0.411;-0.753;-0.504;-0.513;-0.722;-0.667;-0.305;-0.43;-0.708;-0.612;-0.628 0.959;0.978;0.949;0.977;0.947;0.968;0.979;0.97;0.944;0.966;0.969;0.951;0.913;0.936;0.917;0.954;0.971;0.953;0.971;0.951;0.973;0.954;0.965;0.967;0.965;0.968;0.976;0.971;0.973;0.964;0.965;0.96;0.988;0.962;0.96;0.97;0.967;0.968;0.978;0.972;0.967;0.966;0.963;0.977;0.97;0.933;0.959 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.58;29.84;24.97;27.96;26.01;25.76;22.76;22.37;21.37;23.31;19.82;34.96;37.13;30.11;22.29;26.66;31.75;29.63;26.17;31.07;29.68;31.48;31.32;21.51;28.0;23.3;29.99;27.35;23.06;18.97;30.61;21.62;29.15;35.98;28.54;21.45;25.77;23.06;23.88;26.85;30.99;22.14;22.87;18.81;22.0;21.09;21.22;19.43;19.9;24.49;21.41;23.55;32.84;21.66;21.15;23.34;21.82;19.03;25.68;26.0;24.45;27.22;30.66;20.36;20.5;18.98;20.66;21.16;27.03;26.98;30.96;32.87;29.18;31.47;31.66;32.51;42.67;35.54;35.26;47.28;59.25;42.67;42.41;52.44;41.45;96.65;43.53;75.81;50.99;49.34;67.49;60.76;58.96;61.04;69.79;63.91;78.4;34.88;41.85;43.26;40.77;40.25;57.42;49.01;50.98;59.77;47.91;55.36;61.76;52.72;67.37;90.4;70.95;82.31;63.69;31.26;29.96;32.11;32.64;30.35;22.58;34.85;25.35;31.81;25.83;26.07;35.16;36.69;37.7;32.73;39.84;28.31;30.93;29.28;30.01;30.64;48.36;34.33;24.92;29.19;26.56;23.01;28.08;30.34;29.37;29.77;27.73;26.34;28.97;31.28;32.08;31.35;42.78;37.6;53.67;23.53;24.94;19.77;26.98;30.21;27.45;27.68;39.24;24.05;22.38;26.89;27.27;23.95;18.51;19.73;25.0;20.88;27.37;25.27;25.52;25.23;28.17;22.61;28.8;22.87;33.01;36.4;32.09;43.55;33.33;28.15;19.29;17.77;22.26;24.36;29.46;31.65;46.07;28.74;30.92;24.47;25.8;22.28;24.07;28.05;27.38;26.67;33.02;31.17;22.21;21.06;21.46;30.26;26.72;21.44;20.1;18.81;19.87;23.82;20.16;25.06;29.23;23.89;22.05;18.7;20.83;18.49;21.17;21.76;32.21;22.88;25.68;18.7;20.72;24.37;26.05;17.8;24.2;32.71;54.72;21.93;26.27;27.96;29.45;22.21;25.82;24.61;20.29;24.21;24.04;25.35;24.1;23.72;28.16;30.75;25.04;18.1;20.68;20.65;21.57;21.34;22.23;24.67;25.75;25.73;25.32;19.6;27.45;21.74;18.61;22.19;23.29;26.8;20.86;31.58;32.73;45.82;24.29;25.16;32.11;33.1;30.05;25.98;38.15;25.13;31.86;26.27;26.21;35.32;28.2;21.6;22.76;21.64;32.33;36.28;36.74;28.23;33.84;21.81;23.27;23.98;22.47;23.08;21.84;30.4;25.72;34.57;32.56;18.46;15.85;18.21;21.88;18.59;24.2;29.36;22.98;24.93;27.55;23.05;23.42;19.17;21.22;20.12;26.01;24.98;28.22;25.61;30.49;20.81;24.43;23.49;22.93;25.81;36.75;42.13;43.61;20.0;23.5;30.56;28.78;20.59;21.48;27.26;25.75;22.73;18.35;24.03;30.53;25.73;37.79;21.12;44.09;22.18;20.35;23.91;26.52;27.92;33.88;36.68;35.41;30.17;28.45;23.21;28.92;28.68;20.93;26.32;26.87;25.91;28.03;23.25;27.99 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;15;9;13;10;11;12;10;9;5;5;9;10;12 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;9;10;11;9;8;4;4;8;9;11 6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;14;8;12;9;10;11;9;8;4;4;8;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_O:SER.47-.;4NHZ_O:LEU.48-.;4NHZ_O:PRO.49-.;4NHZ_O:THR.50-.;4NHZ_O:PRO.51-.;4NHZ_O:ASN.52-.;4NHZ_O:GLY.53-.;4NHZ_O:VAL.54-.;4NHZ_O:LYS.55-.;4NHZ_O:VAL.56-.;4NHZ_O:ILE.72-.;4NHZ_O:PHE.74-.;4NHZ_O:ASP.77-.;4NHZ_O:GLN.79-.;4NHZ_O:LYS.80-.;4NHZ_O:PHE.84-.;4NHZ_O:ASN.88-.;4NHZ_O:ASN.90-.;4NHZ_O:GLY.91-.;4NHZ_O:LYS.92-.;4NHZ_O:ILE.93-.;4NHZ_O:PRO.94-.;4NHZ_O:ALA.95-.;4NHZ_O:PHE.110-.;4NHZ_O:GLU.111-.;4NHZ_O:SER.112-.;4NHZ_O:GLY.113-.;4NHZ_O:ALA.114-.;4NHZ_O:ILE.115-.;4NHZ_O:GLN.144-.;4NHZ_O:MET.145-.;4NHZ_O:GLY.146-.;4NHZ_O:GLY.149-.;4NHZ_O:PRO.150-.;4NHZ_O:TRP.211-.;4NHZ_O:ASN.214-.;4NHZ_O:TYR.219-.;4NHZ_P:GLN.139-.;4NHZ_P:HIS.142-.;4NHZ_P:PHE.143-.;4NHZ_P:GLN.144-.;4NHZ_P:MET.145-.;4NHZ_P:GLY.146-.;4NHZ_P:GLY.147-.;4NHZ_P:ILE.148-.;4NHZ_P:GLU.178-.;4NHZ_P:ARG.181-. 0.0 0.0 0.0 0.0 0.0 False False EA . 2.0 20.0 20.0 0.0 False 53.35;104.29;94.99;33.1;50.43;116.05;47.01;46.76;46.18;44.39;55.56;62.02;32.07;37.38;56.52;57.49;49.79;73.8;62.46;64.44 53.349998474121094;104.28999328613281;94.98999786376953;33.099998474121094;50.43000030517578;116.05000305175781;47.0099983215332;46.76000213623047;46.18000030517578;44.38999938964844;55.560001373291016;62.02000045776367;32.06999969482422;37.380001068115234;56.52000045776367;57.4900016784668;49.790000915527344;73.80000305175781;62.46000289916992;64.44000244140625 26.670000076293945;27.55500030517578;26.849998474121094;26.979999542236328;25.90999984741211;28.15999984741211;29.324999809265137;29.880000114440918;30.190000534057617;29.149999618530273;30.21000099182129;32.07500076293945;31.300000190734863;29.149999618530273;28.969999313354492;35.729997634887695;37.380001068115234;41.849998474121094;41.45000076293945;43.39500045776367 False 20.0 20.0 0.0 1.4456984996795654 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_EA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__8__1.O__1.EA 4nhz 8 artifact 22 13 1.O O 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.O;1.P O;P 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.EA O 2 4nhz__8__1.EA 1 EA GSH SMALLMOLECULE cofactor 10 -58.09034999999999;14.5607;49.621500000000005 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 22 13 1.O_91_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.O_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.O_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.O_111_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.O_111_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.O_111_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.O_111_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.O_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.O_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.O_52_type:hydrophobic_contacts;1.O_92_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.O_92_type:hydrophobic_contacts;1.O_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.O O 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.O;1.P O;P 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.UA O 3 1.O_111_85;1.O_52_26;1.O_91_65;1.O_112_86;1.O_55_29;1.O_93_67;1.O_92_66 1.O_50_24;1.O_51_25;1.O_52_26;1.O_53_27;1.O_55_29;1.O_74_48;1.O_79_53;1.O_90_64;1.O_91_65;1.O_92_66;1.O_93_67;1.O_94_68;1.O_110_84;1.O_111_85;1.O_112_86;1.O_113_87;1.O_145_119;1.O_211_185;1.P_142_117;1.P_143_118;1.P_146_121;1.P_147_122 15.0 0.68 18.0 1.23 23.0 ['O12,C1,CA1', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['639', '85', '34'] ['113.38', '109.76', '114.19'] ['3.41', '2.06', '1.12'] ['0.11', '0.20', '0.01'] ['2.08', '2.19', '-2.77'] ['120.47', '114.28', '111.08'] ['CD1', 'HA31', 'HA32', 'HA32'] ['2.15', '1.88', '2.41', '1.77'] ['0.60', '0.55', '0.55', '0.50'] ['22', '30', '32', '52'] Pass GSH -1871139 15 4NHZ__FA__GSH 0.892 0.196 58.72 1.0 20.0 1.0 P 301.0 FA 2.0 . True 0.085;0.084;0.094;0.1;0.087;0.06;0.1;0.08;0.09;0.078;0.083;0.052;0.08;0.09;0.073;0.068;0.076;0.065;0.088;0.096;0.077;0.11;0.109;0.12;0.097;0.154;0.075;0.081;0.074;0.064;0.08;0.081;0.07;0.087;0.089;0.121;0.094;0.072;0.092;0.08;0.082;0.075;0.085;0.075;0.083;0.089;0.075;0.105;0.08 -0.675;-0.451;-0.258;-0.443;-0.43;-0.752;-0.037;-0.799;-0.725;-0.83;-0.456;-1.023;-0.72;-0.287;-0.636;-0.699;-0.641;-0.662;-0.449;-0.729;-0.693;-0.046;0.09;0.018;-0.489;0.115;-0.698;-0.558;-0.674;-0.68;-0.962;-0.708;-0.661;-0.305;-0.374;-0.287;-0.271;-0.537;-0.204;-0.731;-0.722;-0.667;-0.305;-0.484;-0.418;-0.234;-0.619;-0.161;-0.525 0.962;0.952;0.97;0.964;0.965;0.96;0.956;0.975;0.953;0.968;0.964;0.985;0.976;0.983;0.979;0.972;0.977;0.969;0.942;0.93;0.972;0.958;0.949;0.924;0.963;0.961;0.98;0.981;0.963;0.979;0.969;0.966;0.978;0.948;0.976;0.935;0.964;0.964;0.969;0.978;0.967;0.966;0.963;0.973;0.964;0.952;0.965;0.954;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.41;27.02;31.27;23.14;35.63;35.83;36.92;30.65;33.39;23.35;26.86;26.64;22.06;27.91;30.52;34.71;27.67;31.1;27.86;18.7;21.63;30.85;25.89;21.53;25.51;27.75;27.25;23.86;28.44;26.95;22.05;18.7;20.83;18.49;21.17;21.76;32.21;22.88;25.68;18.7;20.72;24.37;26.05;17.8;24.2;32.71;54.72;21.93;26.27;27.96;29.45;28.07;21.98;25.91;31.97;20.19;25.32;27.78;24.48;27.48;30.76;39.25;38.56;39.09;34.62;32.77;23.82;23.98;24.21;20.93;28.96;37.12;32.98;30.75;38.4;23.98;29.27;25.49;18.87;29.26;24.1;25.36;25.39;26.46;27.72;25.07;26.19;18.98;25.68;22.25;22.6;24.12;25.53;25.72;22.65;22.54;26.09;23.67;25.57;26.92;27.43;26.26;23.52;22.26;20.49;27.54;22.79;23.98;33.31;33.83;39.0;34.96;21.45;21.71;29.7;26.56;25.33;29.75;25.05;31.27;25.07;26.21;23.47;30.64;29.49;38.37;27.08;31.12;27.83;25.67;37.29;37.09;30.24;20.79;18.83;25.46;23.45;27.01;37.01;27.5;32.66;22.8;24.62;28.09;21.21;23.59;17.3;27.78;25.67;18.95;25.39;19.05;20.48;22.05;24.16;22.39;27.48;29.39;31.08;29.38;25.1;18.69;17.98;19.82;24.56;16.3;23.06;19.6;25.98;29.55;31.91;35.34;22.67;23.71;27.93;31.37;33.0;42.96;46.7;37.92;48.19;50.5;31.84;79.08;35.02;84.06;59.49;43.96;58.85;63.29;40.51;48.58;45.51;60.17;62.02;26.13;33.68;27.86;35.9;27.31;36.54;43.27;50.66;47.4;30.62;37.56;38.25;42.55;47.25;53.39;123.3;91.92;59.84;24.61;24.02;27.44;32.45;20.21;20.52;23.61;28.91;26.1;23.51;20.47;23.32;28.54;29.6;29.5;22.79;24.05;20.05;24.94;21.54;22.6;32.68;28.42;21.13;22.82;26.22;26.81;26.61;31.38;22.42;24.08;23.25;24.26;28.34;28.38;29.43;30.13;39.06;51.07;54.94;23.49;23.76;21.75;23.6;25.99;30.93;25.78;25.63;20.15;23.05;23.66;22.17;20.88;26.45;27.33;21.53;22.59;24.57;23.19;27.31;18.53;21.83;20.79;23.04;21.59;22.59;26.64;23.77;37.83;33.11;28.26;25.07;20.35;23.13;21.11;28.88;24.14;40.69;33.47;29.83;19.66;23.86;28.24;29.59;24.89;28.62;23.94;24.18;29.03;29.22;22.26;22.71;24.3;22.08;27.4;23.0;20.81;21.64;22.93;24.55;29.71;20.52;27.35;23.42;19.17;21.22;20.12;26.01;24.98;28.22;25.61;30.49;20.81;24.43;23.49;22.93;25.81;36.75;42.13;43.61;20.0;23.5;30.56;28.78;22.37;20.56;20.96;24.61;20.91;24.38;26.01;27.41;26.12;26.27;22.55;26.48;16.97;20.12;22.35;21.91;25.58;22.09;22.35;23.5;20.54;23.52;19.82;27.44;24.48;32.96;22.68;32.46;28.71;30.41;27.33;28.95;31.37;25.42;32.98;40.34;38.32;29.05;26.11;31.48;31.98;27.32;30.17;27.82;25.6;27.95;29.44;29.0;37.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;10;9;5;5;12;10;12;13;7;9;8;8;8;9;5;8;10;8;9;12;9;10;10;12;9;9;5;10;9;8;6;12;10;7;5;6;9;10;9;5;5;8;5;15;9;13 9;10;11;9;8;4;4;11;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12 9;10;11;9;8;4;4;11;9;11;12;6;8;7;7;7;8;4;7;9;7;8;11;8;9;9;11;8;8;4;9;8;7;5;11;9;6;4;5;8;9;8;4;4;7;4;14;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;P;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4NHZ_O:GLN.139-.;4NHZ_O:HIS.142-.;4NHZ_O:PHE.143-.;4NHZ_O:GLN.144-.;4NHZ_O:MET.145-.;4NHZ_O:GLY.146-.;4NHZ_O:GLY.147-.;4NHZ_O:ARG.174-.;4NHZ_O:GLU.178-.;4NHZ_O:ARG.181-.;4NHZ_P:TYR.46-.;4NHZ_P:SER.47-.;4NHZ_P:LEU.48-.;4NHZ_P:PRO.49-.;4NHZ_P:THR.50-.;4NHZ_P:PRO.51-.;4NHZ_P:ASN.52-.;4NHZ_P:GLY.53-.;4NHZ_P:VAL.54-.;4NHZ_P:LYS.55-.;4NHZ_P:VAL.56-.;4NHZ_P:ILE.72-.;4NHZ_P:PHE.74-.;4NHZ_P:ASP.77-.;4NHZ_P:GLN.79-.;4NHZ_P:LYS.80-.;4NHZ_P:PHE.84-.;4NHZ_P:ASN.88-.;4NHZ_P:ASN.90-.;4NHZ_P:GLY.91-.;4NHZ_P:LYS.92-.;4NHZ_P:ILE.93-.;4NHZ_P:PRO.94-.;4NHZ_P:ALA.95-.;4NHZ_P:PHE.110-.;4NHZ_P:GLU.111-.;4NHZ_P:SER.112-.;4NHZ_P:GLY.113-.;4NHZ_P:ALA.114-.;4NHZ_P:ILE.115-.;4NHZ_P:GLN.144-.;4NHZ_P:MET.145-.;4NHZ_P:GLY.146-.;4NHZ_P:GLY.149-.;4NHZ_P:PRO.150-.;4NHZ_P:GLY.153-.;4NHZ_P:TRP.211-.;4NHZ_P:ASN.214-.;4NHZ_P:TYR.219-. 0.0 0.0 0.0 0.0 0.0 False False FA . 2.0 20.0 20.0 0.0 False 91.42;73.06;68.61;56.51;26.68;69.43;37.89;45.08;62.58;47.11;63.57;48.96;28.37;20.06;58.26;65.67;56.05;98.66;69.91;86.52 91.41999816894531;73.05999755859375;68.61000061035156;56.5099983215332;26.68000030517578;69.43000030517578;37.88999938964844;45.08000183105469;62.58000183105469;47.1099967956543;63.56999969482422;48.96000289916992;28.369998931884766;20.059999465942383;58.26000213623047;65.66999816894531;56.04999923706055;98.65999603271484;69.91000366210938;86.5199966430664 26.545000076293945;26.934999465942383;27.170000076293945;26.85999870300293;27.170000076293945;27.824999809265137;28.369998931884766;28.520000457763672;29.43000030517578;28.5;30.059999465942383;29.774999618530273;28.3799991607666;28.889999389648438;29.43000030517578;33.68000030517578;36.77499961853027;32.980003356933594;36.220001220703125;35.02000045776367 False 20.0 20.0 0.0 1.4843134880065918 23.150834560394287 1.9 0.2254 0.1858 2.71 0.08 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.94 0.11 32619.0 1.142531511503122 31.95264950337207 28.530000686645508 1.901 1.9 2.500 4NHZ True 0.0395999999999999 False True 4NHZ_GSH_FA 4nhz 2013-11-05 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.901 4nhz__8__1.P__1.FA 4nhz 8 artifact 24 13 1.P P 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.O;1.P O;P 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.FA P 2 4nhz__8__1.FA 1 FA GSH SMALLMOLECULE cofactor 11 -71.10675;17.827399999999997;33.03955 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 24 13 1.P_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.P_93_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.P_93_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.P_111_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.P_112_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.P_52_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.P_52_type:hydrophobic_contacts;1.P_92_type:hydrophobic_contacts;1.P_92_type:salt_bridges__lig_group:carboxylate__protispos:True;1.P_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.P_113_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.P_55_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.P_55_type:salt_bridges__lig_group:carboxylate__protispos:True 1.P P 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.O;1.P O;P 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF02798,UniProt__A5EI34 1.VA P 3 1.P_55_30;1.P_52_27;1.P_113_88;1.P_93_68;1.P_112_87;1.P_92_67;1.P_111_86 1.O_142_116;1.O_143_117;1.O_146_120;1.O_147_121;1.O_178_152;1.O_181_155;1.P_50_25;1.P_51_26;1.P_52_27;1.P_53_28;1.P_55_30;1.P_74_49;1.P_79_54;1.P_90_65;1.P_91_66;1.P_92_67;1.P_93_68;1.P_94_69;1.P_110_85;1.P_111_86;1.P_112_87;1.P_113_88;1.P_145_120;1.P_211_186 15.0 0.96 18.0 2.05 23.0 ['CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['1178', '1624', '843', '285', '285'] ['169.94', '166.54', '51.39', '48.81', '50.01'] ['10.47', '8.99', '23.29', '35.73', '33.56'] ['1.76', '1.48', '0.48', '3.25', '4.14'] ['0.25', '0.25', '4.39', '3.16', '1.40'] ['-3.02', '172.95', '-143.44', '-42.95', '135.28'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['34', '85', '366', '1637', '34', '655', '241'] ['111.28', '109.76', '116.54', '122.99', '114.19', '121.37', '113.06'] ['1.43', '2.06', '2.02', '2.15', '1.12', '2.48', '3.08'] ['1.14', '0.38', '0.48', '0.57', '0.54', '0.17', '1.61'] ['-2.48', '3.43', '4.85', '-4.66', '2.69', '3.47', '-2.36'] ['107.75', '116.85', '126.32', '112.99', '117.22', '129.97', '105.79'] ['CD1'] ['2.33'] ['0.42'] ['132'] Pass GSH -1871601 128 3CSI__R__GSH__B 0.965 0.093 9.46 0.3 20.0 1.0 C 212.0 R 5.0 . B True 0.069;0.063;0.088;0.072;0.115;0.088;0.081;0.1;0.104;0.056;0.089;0.065;0.066;0.089;0.107;0.09;0.094;0.111;0.104;0.108;0.122;0.17;0.089;0.109;0.078;0.085;0.094;0.088;0.088;0.088;0.058;0.077;0.069;0.094 -0.778;-0.977;-0.449;-0.537;-0.257;-0.108;-0.698;0.008;-0.613;-0.912;-0.319;-0.662;-0.97;-0.519;0.032;-0.817;-0.204;-0.272;-0.091;-0.111;0.323;1.324;-0.739;-0.35;-0.359;-0.516;-0.204;-0.493;-0.252;-0.753;-0.971;-0.787;-1.122;nan 0.977;0.971;0.962;0.984;0.972;0.981;0.971;0.95;0.95;0.984;0.969;0.983;0.979;0.975;0.958;0.942;0.97;0.978;0.984;0.979;0.989;0.979;0.982;0.971;0.977;0.953;0.954;0.973;0.977;0.975;0.973;0.973;0.959;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.93;13.86;13.77;14.0;14.16;13.49;14.13;12.75;13.93;12.28;14.04;14.75;14.1;14.61;15.45;14.86;14.45;17.15;16.2;17.18;18.83;16.83;17.28;15.52;14.92;14.21;12.78;15.2;16.04;17.19;11.86;11.29;11.62;10.63;11.88;11.98;12.53;12.39;12.13;12.03;11.17;12.68;13.59;10.95;14.2;11.88;11.44;10.43;9.74;11.01;13.36;9.52;10.21;11.03;12.13;9.93;10.01;13.17;11.16;26.67;25.57;26.47;26.32;23.67;22.27;19.11;20.33;20.13;19.82;20.08;17.73;18.97;20.11;19.27;18.61;19.5;18.53;19.1;18.31;17.63;20.25;18.78;17.32;17.71;17.22;17.36;17.36;17.02;14.94;14.4;14.38;14.9;12.97;13.27;13.03;12.21;12.57;11.66;13.39;11.56;15.15;15.43;14.83;15.21;15.03;14.76;14.66;14.26;15.15;15.31;16.93;19.31;17.04;14.52;14.69;14.28;12.62;14.02;14.5;13.68;12.85;14.59;14.73;15.71;15.76;15.1;13.77;14.92;15.95;16.1;16.56;16.35;15.89;16.93;16.2;17.96;19.33;13.24;12.48;11.56;9.98;13.44;13.09;12.93;15.18;12.49;15.21;14.65;14.64;9.73;9.69;9.4;9.56;8.05;12.43;11.14;13.89;9.52;9.31;9.32;9.22;9.23;8.34;9.47;8.57;10.73;9.48;10.86;10.04;11.51;13.03;8.54;9.93;9.96;8.97;9.07;9.79;10.83;8.61;9.75;9.99;10.08;8.36;10.43;10.55;9.69;12.07;10.73;10.65;10.35;9.73;9.14;9.83;10.19;11.13;9.17;13.91;12.67;13.13;13.32;12.51;10.19;13.23;11.74;12.68;10.35;9.73;12.85;13.93;14.36;14.87;14.24;15.98;18.19;18.46;20.06;19.66;19.14;16.26;16.28;21.98;23.2;23.94;24.54;22.74;22.47;21.38;22.93;22.51;23.5;22.83;20.93;10.51;10.58;10.15;10.13;11.34;13.31;17.23;11.1;9.91;9.65;9.37;8.13;8.9;9.23;9.78;8.72;9.22;9.49;13.27;13.81;13.46;9.62;11.35;11.32;13.06;11.55;13.68;13.59;16.49;10.87;11.49;11.78;11.76;12.12;10.52;12.54;16.01;14.6;15.72;16.32;16.17;15.78;17.25;20.91;22.4;28.99;25.62 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 13;12;8;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;8;13;9;5;10;9;9;10;1 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;8;4;9;8;8;9;1 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;8;4;9;8;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CSI_C:TYR.7-.;3CSI_C:PHE.8-.;3CSI_C:VAL.10-.;3CSI_C:GLY.12-.;3CSI_C:ARG.13-.;3CSI_C:CYS.14-.;3CSI_C:LEU.17-.;3CSI_C:TRP.38-.;3CSI_C:LYS.44-.;3CSI_C:CYS.47-.;3CSI_C:TYR.49-.;3CSI_C:GLY.50-.;3CSI_C:GLN.51-.;3CSI_C:LEU.52-.;3CSI_C:PRO.53-.;3CSI_C:LYS.54-.;3CSI_C:TYR.63-.;3CSI_C:GLN.64-.;3CSI_C:SER.65-.;3CSI_C:ASN.66-.;3CSI_C:THR.67-.;3CSI_C:ILE.68-.;3CSI_C:GLU.97-.;3CSI_C:ARG.100-.;3CSI_C:CYS.101-.;3CSI_C:VAL.104-.;3CSI_C:TYR.108-.;3CSI_D:ASP.94-.;3CSI_D:GLY.95-.;3CSI_D:GLU.97-.;3CSI_D:ASP.98-.;3CSI_D:LEU.99-.;3CSI_D:LYS.102-.;3CSI_P:CL..-. 0.0 0.0 0.0 0.0 0.0 False False R . 5.0 20.0 20.0 20.0 False 8.2;9.17;9.63;8.71;13.59;8.37;8.78;9.29;10.33;10.12;10.1;9.73;8.5;10.92;10.6;8.88;8.35;8.56;8.38;9.03 8.199999809265137;9.170000076293945;9.630000114440918;8.710000038146973;13.59000015258789;8.369999885559082;8.779999732971191;9.289999961853027;10.329999923706055;10.120000839233398;10.100000381469727;9.729999542236328;8.5;10.920000076293945;10.600000381469727;8.880000114440918;8.350000381469727;8.5600004196167;8.380000114440918;9.029999732971191 11.350000381469727;11.555000305175781;12.00499963760376;11.350000381469727;12.130000114440918;13.434999942779541;13.724999904632568;14.260000228881836;14.675000667572021;14.690000534057617;15.029999732971191;15.180000305175781;15.15000057220459;16.829999923706055;15.065000057220459;17.230000495910645;17.680001258850098;17.680001258850098;18.309999465942383;17.45500087738037 True 20.0 20.0 0.0 0.3230454921722412 5.19329309463501 1.9 0.2220 0.166 5.52 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.71 1.08 7793.0 1.471856898698371 18.19363350469116 16.3799991607666 1.9 1.9 2.0 3CSI True 0.0559999999999999 False False 3CSI_GSH_R 3csi 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 3csi__1__1.C_1.D__1.Q_1.R 3csi 1 holo 43 26 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.Q;1.R C;C 4;5 3csi__1__1.R 1 R GSH SMALLMOLECULE cofactor 11 37.075;-9.810849999999999;42.67060000000001 [S]C[C](C(=O)[N][CH]C(=O)[O])[N]C(=O)[CH]C[C@H]([C]([O])[O])[NH] [H]C([H])([S])[C]([H])([N]C(=O)[C]C([H])([H])[C@@]([H])([N])[C]([O])=[O])C(=O)[N][C]C([O])=O 295.9977309120002 -2.3238199999999987 0.0 4.0 0.0 20.0 False False True True 8 17 10 1.D_98_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_66_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.C_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.Q;1.AA C;C 4;9 1.D_98_97;1.C_66_65;1.C_52_51;1.C_13_12;1.C_44_43;1.C_65_64;1.C_64_63;1.C_51_50 1.C_7_6;1.C_8_7;1.C_13_12;1.C_38_37;1.C_44_43;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_63_62;1.C_64_63;1.C_65_64;1.C_66_65;1.C_97_96;1.C_104_103;1.D_94_93;1.D_98_97 15.0 3.1 18.0 1.39 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '439', '367', '3545', '3406', '3314'] ['73.32', '76.71', '50.80', '60.81', '71.85', '93.56', '94.55'] ['13.19', '13.59', '29.25', '25.29', '30.39', '52.55', '52.39'] ['29.86', '2.65', '0.35', '3.51', '0.03', '0.04', '0.04'] ['0.00', '0.59', '4.56', '0.54', '3.55', '4.67', '4.98'] ['-93.15', '87.58', '-34.41', '-143.40', '-164.92', '-16.72', '164.28'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.78', '9.37'] ['1.41', '1.42'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '303'] ['113.38', '124.09', '114.19', '112.74'] ['3.41', '2.27', '1.12', '3.47'] ['0.10', '0.06', '0.38', '0.17'] ['2.73', '-2.83', '-3.10', '2.48'] ['122.69', '117.66', '110.72', '121.36'] ['HG13', 'O31'] ['1.81', '2.35'] ['0.62', '0.48'] ['13', '38'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1871603 130 3CSI__X__GSH__B 0.973 0.084 6.85 0.3 20.0 1.0 D 215.0 X 5.0 . B True 0.091;0.119;0.089;0.056;0.09;0.069;0.068;0.074;0.091;0.042;0.075;0.069;0.12;0.074;0.093;0.137;0.054;0.084;0.059;0.071;0.08;0.095;0.078;0.094;0.117;0.102;0.082;0.102;0.124;0.088;0.08;0.065;0.058;0.106;0.127;0.046 -0.445;0.302;-0.739;-1.003;-0.817;-0.871;-0.8;-0.722;-0.382;-1.073;-0.876;-0.585;0.174;-0.644;-0.773;0.713;-0.962;-0.433;-0.77;-0.893;-0.72;-0.193;-0.991;-0.204;-0.179;-0.127;-0.541;-0.068;0.274;-0.753;-0.799;-0.686;-1.116;0.071;0.445;nan 0.97;0.979;0.982;0.988;0.939;0.973;0.975;0.966;0.962;0.993;0.966;0.989;0.978;0.961;0.945;0.97;0.978;0.984;0.977;0.964;0.976;0.972;0.96;0.971;0.978;0.987;0.976;0.979;0.978;0.975;0.965;0.983;0.973;0.941;0.953;0.989 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.51;11.06;10.36;10.27;10.8;9.39;11.8;10.06;10.71;10.42;10.96;10.18;10.73;10.65;10.35;9.73;9.14;9.83;10.19;11.13;9.17;10.28;12.06;11.92;12.79;11.61;14.01;12.48;14.67;14.88;16.19;16.37;17.32;15.88;16.32;20.08;22.53;26.25;13.21;14.1;14.0;12.51;14.66;15.99;14.83;13.86;13.39;14.78;14.52;13.36;13.75;11.95;13.74;14.11;15.18;15.63;15.36;15.03;16.15;16.08;15.7;15.69;16.33;15.46;15.07;16.28;14.24;17.61;14.47;14.1;13.66;13.09;14.43;13.87;13.68;12.75;11.94;11.16;11.27;11.57;11.44;12.56;11.41;11.67;11.69;12.04;12.25;11.7;12.07;10.04;12.65;11.67;11.12;12.21;12.25;14.77;11.09;11.22;11.68;11.91;11.66;10.75;10.01;12.56;18.86;19.05;19.79;18.83;17.66;18.34;15.53;16.92;18.16;16.23;15.29;16.0;16.06;14.49;18.25;17.98;17.71;18.1;16.9;16.52;17.38;17.99;14.47;18.67;19.14;18.94;18.57;19.56;16.59;15.13;14.92;15.1;14.88;16.29;11.26;12.1;11.82;11.58;11.61;12.48;12.84;12.19;12.11;12.87;13.57;11.99;11.33;12.57;12.02;12.97;12.44;13.3;12.85;12.1;12.95;13.26;13.43;13.54;12.28;12.37;12.38;12.71;11.96;12.71;11.94;12.73;11.69;12.09;11.92;11.81;10.74;11.25;10.15;11.18;12.97;13.49;13.51;12.68;13.45;10.77;14.1;14.12;12.18;13.32;13.48;12.18;12.35;13.66;14.84;13.97;13.97;14.23;15.64;16.75;18.06;11.88;10.62;10.14;10.25;10.2;9.63;11.51;12.31;9.33;9.87;9.39;9.03;9.39;9.6;10.28;9.29;9.94;9.35;9.86;7.78;9.93;9.28;7.18;9.78;9.81;9.78;9.35;8.94;10.05;9.41;9.37;10.07;10.15;8.82;10.06;11.84;11.13;14.05;8.9;9.23;9.78;8.72;9.22;9.49;13.27;13.81;13.46;11.19;11.57;12.62;13.31;10.9;11.84;10.09;9.62;9.79;10.16;7.13;12.38;13.12;13.66;13.47;12.54;15.36;18.28;19.81;19.76;19.85;19.49;21.25;20.69;19.25;20.32;21.5;21.75;19.84;20.06;18.84;21.03;18.85;18.29;19.09;17.53;17.63;20.61;21.97;22.97;24.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 9;5;10;9;10;8;13;12;8;5;12;7;9;15;10;6;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;8;13;5;1 8;4;9;8;9;7;12;11;7;4;11;6;8;14;9;5;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;1 8;4;9;8;9;7;12;11;7;4;11;6;8;14;9;5;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CSI_C:ASP.94-.;3CSI_C:GLY.95-.;3CSI_C:GLU.97-.;3CSI_C:ASP.98-.;3CSI_C:LYS.102-.;3CSI_D:VAL.6-.;3CSI_D:TYR.7-.;3CSI_D:PHE.8-.;3CSI_D:VAL.10-B;3CSI_D:GLY.12-.;3CSI_D:ARG.13-.;3CSI_D:CYS.14-.;3CSI_D:LEU.17-.;3CSI_D:TRP.38-.;3CSI_D:LYS.44-.;3CSI_D:ALA.45-.;3CSI_D:CYS.47-.;3CSI_D:TYR.49-.;3CSI_D:GLY.50-.;3CSI_D:GLN.51-.;3CSI_D:LEU.52-.;3CSI_D:PRO.53-.;3CSI_D:LYS.54-.;3CSI_D:TYR.63-.;3CSI_D:GLN.64-.;3CSI_D:SER.65-.;3CSI_D:ASN.66-.;3CSI_D:THR.67-.;3CSI_D:ILE.68-.;3CSI_D:GLU.97-.;3CSI_D:ARG.100-.;3CSI_D:CYS.101-.;3CSI_D:VAL.104-.;3CSI_D:TYR.108-.;3CSI_D:GLY.205-.;3CSI_U:CL..-. 7.0 0.0 1.0 0.0 0.0 False False X . 5.0 20.0 20.0 20.0 False 6.61;8.68;8.49;9.47;9.41;7.91;6.5;6.92;5.47;7.1;7.68;6.27;8.26;7.47;9.83;5.74;4.86;3.49;4.76;2.0 6.610000133514404;8.680000305175781;8.489999771118164;9.469999313354492;9.40999984741211;7.910000324249268;6.5;6.920000076293945;5.470000267028809;7.099999904632568;7.679999828338623;6.269999980926514;8.260000228881836;7.470000267028809;9.829999923706055;5.739999771118164;4.860000133514404;3.490000009536743;4.759999752044678;2.0 11.695000171661377;11.695000171661377;11.640000343322754;11.680000305175781;11.020000457763672;11.960000038146973;12.039999961853027;12.279999732971191;12.710000038146973;12.710000038146973;13.300000190734863;13.320000648498535;13.40999984741211;13.739999771118164;14.08500051498413;13.825000286102295;14.714999675750732;14.489999771118164;14.239999771118164;15.764999866485596 False 20.0 20.0 0.0 0.3310551643371582 5.19329309463501 1.9 0.2220 0.166 5.52 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.71 1.08 7793.0 1.471856898698371 18.19363350469116 16.3799991607666 1.9 1.9 2.0 3CSI True 0.0559999999999999 False False 3CSI_GSH_X 3csi 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 3csi__1__1.C_1.D__1.W_1.X 3csi 1 holo 44 27 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.W;1.X D;D 4;5 3csi__1__1.X 1 X GSH SMALLMOLECULE cofactor 11 58.310649999999995;-17.215200000000003;41.67895000000001 SC[C](C(=O)[N][CH]C([O])[O])[N][C](CC[C@H](C(=O)[O])[NH])[O] [H]SC([H])([H])[C]([H])([N][C](=[O])C([H])([H])C([H])([H])[C@@]([H])([N])C([O])=O)C(=O)[N][C]C([O])=[O] 299.02120600800026 -2.282709999999999 1.0 5.0 0.0 20.0 False False True True 8 19 13 1.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.D_51_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_44_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.D_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_98_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.C;1.D C;D 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.BA;1.W D;D 9;4 1.D_65_64;1.D_64_63;1.D_52_51;1.D_44_43;1.D_66_65;1.D_13_12;1.D_51_50;1.C_98_97 1.C_94_93;1.C_98_97;1.D_7_6;1.D_8_7;1.D_10_9;1.D_13_12;1.D_38_37;1.D_44_43;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_63_62;1.D_64_63;1.D_65_64;1.D_66_65;1.D_97_96;1.D_108_107 15.0 3.11 18.0 1.31 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '843'] ['89.90', '95.87', '94.54', '94.73', '55.90', '47.69'] ['30.86', '29.12', '30.24', '30.15', '11.68', '20.34'] ['12.58', '0.42', '0.07', '0.56', '1.59', '0.13'] ['0.00', '0.44', '2.28', '2.51', '0.27', '4.63'] ['122.57', '-58.30', '0.28', '179.41', '-126.89', '137.33'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.31', '8.76'] ['1.42', '1.40'] ['O12,C1,O11', 'CG1,CB1,CA1', 'O32,C3,CA3'] ['7200', '29', '303'] ['124.09', '113.84', '112.74'] ['2.27', '2.33', '3.47'] ['0.00', '0.82', '0.22'] ['-2.38', '-2.11', '2.18'] ['118.69', '108.92', '120.33'] ['HG13', 'HG13'] ['1.69', '2.44'] ['0.75', '0.44'] ['2', '45'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1871605 132 3CSI__H__GSH__B 0.96 0.103 12.11 0.3 20.0 1.0 A 213.0 H 5.0 . B True 0.06;0.078;0.108;0.09;0.077;0.085;0.072;0.113;0.074;0.067;0.097;0.065;0.082;0.084;0.13;0.078;0.112;0.118;0.076;0.094;0.103;0.144;0.094;0.079;0.051;0.071;0.076;0.101;0.09;0.098;0.094;0.071;0.062;0.076 -0.984;-0.629;-0.004;-0.216;-0.845;-0.183;-0.899;0.333;-1.049;-0.636;-0.135;-0.662;-0.722;-0.631;0.463;-0.991;0.209;-0.163;-0.593;-0.343;-0.049;0.731;-0.668;-0.814;-1.038;-0.827;-0.617;-0.02;-0.461;-0.073;-0.668;-0.764;-1.224;nan 0.979;0.963;0.971;0.98;0.98;0.987;0.971;0.939;0.967;0.978;0.974;0.98;0.968;0.972;0.981;0.974;0.954;0.972;0.989;0.977;0.971;0.961;0.973;0.978;0.99;0.971;0.969;0.944;0.989;0.984;0.974;0.977;0.972;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.55;13.44;14.04;12.75;14.24;14.41;12.75;14.03;14.87;16.14;15.07;15.9;14.62;15.39;15.6;14.41;15.22;16.86;18.22;15.41;18.03;15.26;18.07;14.67;14.66;14.15;14.01;14.06;15.53;14.5;10.54;10.24;9.98;8.74;10.45;10.64;11.02;10.66;10.49;10.53;10.52;10.75;10.41;8.48;8.42;10.33;11.28;11.81;12.62;11.41;12.63;10.7;9.81;9.86;8.85;9.53;10.17;8.73;10.7;24.89;24.48;25.15;25.2;22.89;21.27;21.06;19.3;21.49;18.59;17.11;19.92;17.86;19.09;20.29;19.97;20.57;20.41;19.58;19.61;20.16;22.06;24.61;14.6;15.27;14.39;14.12;13.76;16.86;12.49;12.09;12.91;13.87;12.34;11.19;11.93;14.19;11.48;10.59;12.42;11.51;12.86;13.88;13.83;14.74;13.05;13.54;12.68;13.54;13.5;13.64;15.69;19.43;13.3;12.95;11.92;11.32;11.3;12.09;12.11;13.92;12.76;11.23;11.94;12.0;11.39;11.79;12.24;10.8;13.04;12.99;12.81;12.96;13.48;12.94;14.17;16.9;17.74;12.59;12.77;12.43;12.3;13.25;13.71;12.42;15.4;13.94;15.57;13.62;12.98;11.66;10.04;10.08;10.05;10.09;10.95;12.71;13.34;12.0;9.4;8.43;8.73;8.5;8.04;8.51;8.8;9.37;9.3;9.02;8.58;8.93;9.84;5.0;9.0;9.17;9.3;8.58;9.47;11.37;9.71;8.93;8.7;9.19;8.23;9.3;11.18;8.53;13.22;10.52;11.02;10.32;8.98;11.26;12.74;14.0;14.16;11.65;12.5;12.17;12.02;11.53;11.86;10.65;13.18;7.29;9.15;9.04;7.89;11.97;13.25;12.87;13.47;13.5;13.66;12.33;12.0;12.76;12.11;12.46;11.85;9.56;16.45;17.43;18.41;19.18;17.04;16.76;17.23;16.39;17.66;17.62;17.88;13.91;17.18;18.35;18.51;20.01;9.22;10.21;9.91;8.65;10.55;10.65;11.28;10.47;10.32;9.6;10.38;9.05;10.02;10.9;10.81;11.06;9.87;10.81;6.99;11.62;12.09;11.05;12.09;11.36;10.25;13.2;13.95;14.7;14.73;13.46;14.74;14.31;13.32;14.88;15.38;17.81;21.97;27.46;22.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 13;12;8;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;8;13;5;9;5;10;9;10;1 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;8;4;9;8;9;1 12;11;7;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;8;4;9;8;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CSI_A:TYR.7-.;3CSI_A:PHE.8-.;3CSI_A:VAL.10-.;3CSI_A:GLY.12-.;3CSI_A:ARG.13-.;3CSI_A:CYS.14-.;3CSI_A:LEU.17-.;3CSI_A:TRP.38-.;3CSI_A:LYS.44-.;3CSI_A:CYS.47-.;3CSI_A:TYR.49-.;3CSI_A:GLY.50-.;3CSI_A:GLN.51-.;3CSI_A:LEU.52-.;3CSI_A:PRO.53-.;3CSI_A:LYS.54-.;3CSI_A:TYR.63-.;3CSI_A:GLN.64-.;3CSI_A:SER.65-.;3CSI_A:ASN.66-.;3CSI_A:THR.67-.;3CSI_A:ILE.68-.;3CSI_A:GLU.97-.;3CSI_A:ARG.100-.;3CSI_A:CYS.101-.;3CSI_A:VAL.104-.;3CSI_A:TYR.108-.;3CSI_A:GLY.205-.;3CSI_B:ASP.94-.;3CSI_B:GLY.95-.;3CSI_B:GLU.97-.;3CSI_B:ASP.98-.;3CSI_B:LYS.102-.;3CSI_E:CL..-. 0.0 0.0 0.0 0.0 0.0 False False H . 5.0 20.0 20.0 20.0 False 13.12;12.97;12.91;13.55;13.21;11.63;11.04;9.83;7.98;10.87;11.51;10.87;8.93;13.33;15.02;11.64;12.76;13.66;13.67;13.75 13.120000839233398;12.969999313354492;12.90999984741211;13.550000190734863;13.210000038146973;11.630000114440918;11.039999961853027;9.829999923706055;7.980000019073486;10.869999885559082;11.510000228881836;10.869999885559082;8.929999351501465;13.329999923706055;15.020000457763672;11.640000343322754;12.760000228881836;13.660000801086426;13.670000076293945;13.75 11.630000114440918;11.880000114440918;11.630000114440918;10.949999809265137;11.570000171661377;12.695000171661377;12.680000305175781;13.069999694824219;13.34000015258789;13.539999961853027;14.329999923706055;15.035000324249268;14.739999771118164;14.40999984741211;14.40999984741211;17.300000190734863;18.010000228881836;17.614998817443848;19.19499969482422;16.989999771118164 False 20.0 20.0 0.0 0.3310379981994629 5.19329309463501 1.9 0.2220 0.166 5.52 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.71 1.08 7793.0 1.471856898698371 18.19363350469116 16.3799991607666 1.9 1.9 2.0 3CSI True 0.0559999999999999 False False 3CSI_GSH_H 3csi 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 3csi__2__1.A_1.B__1.G_1.H 3csi 2 holo 44 31 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.H A;A 4;5 3csi__2__1.H 1 H GSH SMALLMOLECULE cofactor 10 27.43765;-8.0197;-5.255800000000001 [S]C[C@@H](C(=O)[N][CH]C(=O)[O])/N=C(/[CH][CH][C](C(=O)[O])[NH])\[O] [H]N(C(=[O])[C][C][C]([H])([N])C([O])=O)[C@]([H])(C(=O)[N][C]C([O])=O)C([H])([H])[S] 294.9899058800001 -2.647429999999999 1.0 4.0 0.0 20.0 False False True True 7 17 14 1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.G;1.Y A;A 4;9 1.A_66_65;1.A_52_51;1.A_13_12;1.A_44_43;1.A_65_64;1.A_64_63;1.A_51_50 1.A_7_6;1.A_8_7;1.A_13_12;1.A_38_37;1.A_44_43;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_97_96;1.B_94_93;1.B_98_97 15.0 3.13 18.0 1.04 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '928', '1831', '285', '285'] ['52.41', '53.28', '82.56', '82.44', '62.27', '46.15', '53.62', '21.28', '21.89', '104.17', '104.39'] ['29.46', '26.08', '30.24', '30.15', '22.74', '19.56', '8.25', '6.69', '7.11', '36.14', '36.96'] ['7.86', '1.26', '0.82', '5.42', '15.67', '0.56', '4.24', '0.20', '0.06', '2.07', '2.31'] ['1.82', '1.03', '0.68', '0.23', '0.00', '2.13', '0.82', '1.29', '0.71', '0.70', '0.70'] ['-55.43', '124.19', '-177.37', '2.24', '142.51', '-96.12', '-119.10', '-152.62', '27.45', '132.11', '-47.73'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.16', '9.14'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.01', '0.04', '0.40'] ['2.27', '-2.28', '2.36'] ['121.10', '118.91', '120.95'] ['HN11', 'HG13', 'HG13'] ['1.49', '1.82', '2.50'] ['0.61', '0.60', '0.41'] ['15', '16', '65'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1871609 136 3CSI__O__GSH__B 0.967 0.081 15.5 0.3 20.0 1.0 B 217.0 O 5.0 . B True 0.101;0.1;0.094;0.053;0.078;0.07;0.073;0.088;0.098;0.091;0.138;0.127;0.265;0.081;0.069;0.085;0.048;0.091;0.082;0.112;0.087;0.094;0.114;0.143;0.124;0.129;0.115;0.094;0.104;0.049;0.078;0.086;0.129;0.029 -0.285;-0.037;-0.668;-1.051;-0.571;-0.814;-0.782;-0.252;-0.52;-0.033;0.577;0.684;2.12;-0.948;-0.585;-0.411;-0.966;-0.582;-0.676;0.125;-0.86;-0.204;-0.225;0.608;0.154;0.46;0.068;-0.668;-0.427;-1.088;-0.671;-0.388;0.48;nan 0.976;0.982;0.973;0.981;0.981;0.967;0.961;0.984;0.968;0.981;0.975;0.886;0.81;0.935;0.981;0.965;0.982;0.939;0.975;0.974;0.971;0.966;0.98;0.982;0.988;0.98;0.977;0.974;0.978;0.991;0.969;0.961;0.952;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.18;9.29;9.6;9.14;10.15;9.78;12.97;13.77;8.95;9.28;9.34;9.29;10.52;11.02;10.32;8.98;11.26;12.74;14.0;14.16;11.65;11.76;12.46;12.67;11.65;12.18;14.1;13.51;16.56;14.99;16.08;16.59;16.05;15.97;15.42;16.01;13.23;14.61;15.22;16.15;16.11;17.18;17.98;18.42;18.86;17.94;18.69;16.24;17.9;19.79;18.6;21.02;17.7;16.8;15.84;15.92;17.0;17.38;15.78;14.57;12.95;11.77;11.14;12.29;12.86;12.71;12.01;12.76;12.8;12.86;14.62;16.69;16.11;15.15;11.98;11.67;11.07;11.48;11.59;15.71;11.36;12.34;13.07;13.02;13.01;13.64;14.63;14.43;34.29;33.37;34.21;34.42;30.81;29.08;27.81;25.9;24.7;25.72;25.48;24.74;25.75;26.34;35.61;36.73;37.05;37.61;36.92;39.09;42.55;43.84;43.29;23.5;22.95;23.45;23.85;22.54;21.41;22.03;21.52;23.4;19.07;17.44;17.12;15.32;17.64;17.93;13.47;14.03;14.24;15.3;12.51;12.53;10.65;11.02;13.77;11.94;11.26;12.42;14.75;15.24;15.72;16.18;14.98;14.54;15.09;13.6;15.36;14.49;18.71;15.4;19.88;13.96;14.08;13.83;13.22;14.63;14.97;15.08;16.27;13.07;13.03;12.82;12.06;13.25;9.88;13.35;14.01;14.45;13.79;13.0;15.16;14.47;17.96;20.71;25.5;13.15;12.79;12.03;11.92;12.94;15.39;18.42;16.62;15.33;17.1;15.94;15.88;11.2;10.41;9.78;9.88;8.98;10.78;11.37;14.97;6.17;10.27;9.57;10.38;10.37;9.83;8.28;10.21;9.47;9.83;9.27;10.86;8.86;11.65;13.55;8.59;9.61;9.74;10.03;9.29;10.48;9.33;10.14;10.75;9.9;8.45;10.59;12.03;9.53;12.91;10.02;10.9;10.81;11.06;9.87;10.81;6.99;11.62;12.09;11.55;10.78;11.01;10.47;10.18;12.08;9.33;9.81;7.93;12.57;10.64;11.08;12.01;12.66;11.35;11.52;13.58;14.33;15.17;15.78;15.61;15.42;15.82;14.16;19.64;20.3;21.62;21.72;19.93;18.18;19.04;18.62;20.23;17.79;20.22;16.79;20.96;23.56;24.55;25.52;26.07 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A 9;5;10;9;13;12;8;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;8;13;5;1 8;4;9;8;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;1 8;4;9;8;12;11;7;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;7;12;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3CSI_A:ASP.94-.;3CSI_A:GLY.95-.;3CSI_A:GLU.97-.;3CSI_A:ASP.98-.;3CSI_B:TYR.7-.;3CSI_B:PHE.8-.;3CSI_B:VAL.10-.;3CSI_B:GLY.12-.;3CSI_B:ARG.13-.;3CSI_B:CYS.14-.;3CSI_B:LEU.17-.;3CSI_B:TRP.38-.;3CSI_B:GLN.39-.;3CSI_B:LYS.44-.;3CSI_B:CYS.47-.;3CSI_B:TYR.49-.;3CSI_B:GLY.50-.;3CSI_B:GLN.51-.;3CSI_B:LEU.52-.;3CSI_B:PRO.53-.;3CSI_B:LYS.54-.;3CSI_B:TYR.63-.;3CSI_B:GLN.64-.;3CSI_B:SER.65-.;3CSI_B:ASN.66-.;3CSI_B:THR.67-.;3CSI_B:ILE.68-.;3CSI_B:GLU.97-.;3CSI_B:ARG.100-.;3CSI_B:CYS.101-.;3CSI_B:VAL.104-.;3CSI_B:TYR.108-.;3CSI_B:GLY.205-.;3CSI_L:CL..-. 0.0 0.0 0.0 0.0 0.0 False False O . 5.0 20.0 20.0 20.0 False 15.76;15.74;15.26;14.71;16.35;15.2;14.11;14.63;12.99;14.52;16.18;15.72;13.63;17.03;17.73;16.16;15.89;16.53;15.79;16.04 15.760000228881836;15.739999771118164;15.260000228881836;14.710000038146973;16.349998474121094;15.199999809265137;14.110000610351562;14.630000114440918;12.989999771118164;14.520000457763672;16.18000030517578;15.720000267028809;13.630000114440918;17.030000686645508;17.73000144958496;16.15999984741211;15.890000343322754;16.530000686645508;15.789999961853027;16.040000915527344 13.069999694824219;13.300000190734863;13.009999752044678;12.240000247955322;13.069999694824219;14.110000610351562;14.630000114440918;15.330000400543213;15.720000267028809;16.010000228881836;16.240001678466797;16.530000686645508;16.424999237060547;16.515000343322754;16.59000015258789;18.130001068115234;18.71000099182129;19.7450008392334;21.40999984741211;18.655000686645508 False 20.0 20.0 0.0 0.3229317665100097 5.19329309463501 1.9 0.2220 0.166 5.52 0.36 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.71 1.08 7793.0 1.471856898698371 18.19363350469116 16.3799991607666 1.9 1.9 2.0 3CSI True 0.0559999999999999 False False 3CSI_GSH_O 3csi 2008-04-09 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.9 3csi__2__1.A_1.B__1.N_1.O 3csi 2 holo 45 30 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.N;1.O B;B 4;5 3csi__2__1.O 1 O GSH SMALLMOLECULE cofactor 10 5.9216;-14.5137;-4.91425 [S]C[C@@H]([C]([N][CH][C]([O])[O])O)/N=C(/CC[C@H](C(=O)O)[NH])\[O] [H]OC(=O)[C@]([H])([N])C([H])([H])C([H])([H])C(=[O])N([H])[C@]([H])([C](=O)[N][C][C]([O])=[O])C([H])([H])[S] 300.0290310400003 -1.9023099999999984 2.0 5.0 0.0 20.0 False False True True 8 18 14 1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_51_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_51_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:True__sidechain:False;1.B_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.A;1.B A;B 1;1 209;209 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF14497,Pfam__PF02798,UniProt__P09211 1.Z;1.N B;B 9;4 1.B_65_64;1.B_64_63;1.B_52_51;1.B_44_43;1.B_66_65;1.B_13_12;1.B_51_50;1.A_98_97 1.A_94_93;1.A_98_97;1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_44_43;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_97_96;1.B_108_107 15.0 3.18 18.0 1.29 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['55', '677', '439', '439', '42', '47', '367', '1178', '1624'] ['53.04', '53.39', '84.91', '84.31', '66.44', '42.71', '52.15', '31.33', '32.46'] ['28.62', '25.97', '30.24', '30.15', '28.75', '28.13', '9.03', '7.22', '6.12'] ['6.66', '1.43', '1.53', '7.29', '7.72', '5.96', '0.85', '4.44', '3.41'] ['1.82', '0.89', '0.46', '0.23', '2.38', '4.26', '0.54', '0.25', '0.37'] ['-56.63', '124.02', '179.72', '0.37', '150.47', '-85.49', '-114.01', '142.56', '-38.16'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.50', '9.17'] ['1.42', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '34', '303'] ['113.38', '124.09', '113.84', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.12', '3.47'] ['0.02', '0.01', '0.59', '0.54', '0.17'] ['2.60', '-2.61', '-2.01', '-2.28', '2.20'] ['122.23', '118.16', '109.14', '111.63', '120.38'] ['HG13', 'HG13', 'HG12'] ['1.67', '2.45', '2.16'] ['0.74', '0.44', '0.45'] ['3', '47', '43'] yes ['CA1'] ['WRONG HAND'] Fail GSH -1875193 1 3FZA__C__GSH 0.974 0.076 11.63 1.0 20.0 1.0 A 114.0 C 3.0 . True 0.073;0.071;0.078;0.065;0.067;0.06;0.098;0.069;0.065;0.174;0.087;0.086;0.068;0.084;0.073;0.077;0.061;0.06;0.08;0.046;0.064;0.065;0.076;0.058;0.056;0.056;0.108 -0.686;-0.683;-0.991;-0.87;-0.636;-0.88;-0.112;-0.719;-0.79;0.462;-0.471;-0.66;-0.939;-0.451;-0.636;-0.693;-0.83;-0.906;-0.627;-1.002;-0.68;-0.686;-0.577;-0.971;-0.969;-1.16;nan 0.973;0.987;0.97;0.973;0.986;0.963;0.918;0.957;0.975;0.847;0.945;0.955;0.976;0.972;0.979;0.969;0.973;0.982;0.962;0.987;0.981;0.976;0.966;0.979;0.98;0.98;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 7.57;6.99;7.97;7.4;7.72;7.79;7.99;9.97;9.14;9.0;9.09;10.07;7.57;8.19;8.05;7.61;7.98;9.5;7.94;9.3;9.87;9.52;8.49;10.31;10.87;12.01;11.45;12.66;12.33;11.99;12.62;12.91;12.03;11.97;11.43;12.41;12.89;11.25;12.54;12.28;11.99;11.15;10.19;10.72;9.84;10.74;10.38;10.23;10.46;10.03;10.02;10.28;12.05;9.95;10.23;9.33;9.28;11.74;14.17;17.61;17.15;18.39;18.35;17.91;20.18;9.23;9.41;9.78;8.83;10.17;13.09;9.22;10.34;10.7;10.33;10.42;9.97;10.97;11.91;11.47;11.12;12.84;15.99;24.73;26.3;27.91;10.66;9.85;10.19;10.42;9.4;9.49;9.36;10.38;10.26;9.79;8.86;10.68;11.65;15.54;15.74;13.86;10.12;10.45;10.19;11.02;9.78;10.94;9.76;8.25;7.98;10.14;10.51;10.22;11.04;11.21;11.99;14.14;10.94;13.36;12.66;9.21;9.39;8.93;8.93;9.02;9.1;8.95;8.61;8.7;7.55;8.07;8.18;9.01;8.88;8.27;7.72;7.46;8.19;7.67;8.68;7.32;6.85;7.19;6.82;6.77;6.26;8.84;8.68;7.69;6.4;7.06;6.51;7.18;6.8;6.76;8.86;7.88;8.87;8.94;9.76;9.09;9.03;9.67;9.26;10.21;10.22;9.41;8.3;10.63;12.83;9.74;10.37;9.32;9.82;10.75;12.76;10.54;8.62;8.98;8.23;8.01;8.8;12.46;14.27;16.3;7.97;7.43;7.91;7.41;7.17;8.92;7.4;8.24;9.07;9.22;9.23;10.01;10.75;10.96;24.97;20.34;26.38;15.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;10;15;7;7;13;7;7;10;8;10;10;11;8;8;8;9;8;5;5;7;8;9;8;8;4 12;6;9;14;6;6;12;6;6;9;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;4 12;6;9;14;6;6;12;6;6;9;7;9;9;10;7;7;7;8;7;4;4;6;7;8;7;7;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3FZA_A:TYR.23-.;3FZA_A:SER.24-.;3FZA_A:LYS.25-.;3FZA_A:TRP.27-.;3FZA_A:CYS.28-.;3FZA_A:SER.29-.;3FZA_A:TYR.30-.;3FZA_A:SER.31-.;3FZA_A:SER.32-.;3FZA_A:GLU.33-.;3FZA_A:VAL.34-.;3FZA_A:GLN.61-.;3FZA_A:GLN.70-.;3FZA_A:HIS.71-.;3FZA_A:THR.72-.;3FZA_A:VAL.73-.;3FZA_A:PRO.74-.;3FZA_A:ASN.75-.;3FZA_A:VAL.76-.;3FZA_A:GLY.84-.;3FZA_A:GLY.85-.;3FZA_A:CYS.86-.;3FZA_A:THR.87-.;3FZA_A:ASP.88-.;3FZA_A:THR.89-.;3FZA_A:VAL.90-.;3FZA_B:BME..-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 16.26;14.87;13.72;11.25;12.17;14.91;12.24;10.92;11.95;9.45;8.87;8.7;9.32;11.07;13.98;10.78;10.86;10.44;9.0;11.74 16.260000228881836;14.869999885559082;13.720000267028809;11.25;12.170000076293945;14.90999984741211;12.239999771118164;10.920000076293945;11.949999809265137;9.449999809265137;8.869999885559082;8.699999809265137;9.320000648498535;11.069999694824219;13.979999542236328;10.779999732971191;10.860000610351562;10.4399995803833;9.0;11.739999771118164 10.835000038146973;10.299999713897705;9.885000228881836;9.760000228881836;10.21500015258789;10.585000038146973;10.369999885559082;10.460000038146973;11.039999961853027;10.460000038146973;10.869999885559082;11.039999961853027;10.9399995803833;10.730000019073486;10.759999752044678;11.139999866485596;11.25;11.449999809265137;11.449999809265137;11.039999961853027 False 20.0 20.0 0.0 0.109891653060913 0.1877412796020507 1.8 0.2099 0.1691 2.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.61 0.0 1047.0 1.0830403954253782 16.352827189189544 12.969999313354492 1.8 1.8 16.9 3FZA True 0.0408 False True 3FZA_GSH_C 3fza 2009-01-24 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 1.8 3fza__1__1.A__1.C 3fza 1 artifact 15 11 1.A A 1 112 CATH__3.40.30.10 1.A A 1 112 CATH__3.40.30.10 1.C A 3 3fza__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 20.736349999999998;15.431300000000002;-2.57655 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 15 11 1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_30_type:hydrophobic_contacts;1.A_85_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 112 CATH__3.40.30.10 1.A A 1 112 CATH__3.40.30.10 1.D A 4 1.A_30_26;1.A_87_83;1.A_73_69;1.A_71_67;1.A_85_81;1.A_88_84;1.A_86_82 1.A_27_23;1.A_28_24;1.A_29_25;1.A_30_26;1.A_31_27;1.A_70_66;1.A_71_67;1.A_72_68;1.A_73_69;1.A_74_70;1.A_84_80;1.A_85_81;1.A_86_82;1.A_87_83;1.A_88_84 14.0 2.79 18.0 1.23 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.59'] ['18.10'] ['0.10'] ['4.86'] ['131.99'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.21', '7.86'] ['1.40', '1.39'] ['CB2,CA2,C2', 'CA2,CB2,SG2'] ['85', '34'] ['109.76', '114.19'] ['2.06', '1.12'] ['0.74', '0.37'] ['-2.02', '-3.09'] ['105.60', '110.72'] Pass GSH -1891004 147 3GH6__B__GSH 0.904 0.11 26.75 1.0 20.0 1.0 A 211.0 B 2.0 . True 0.083;0.087;0.114;0.067;0.066;0.081;0.065;0.08;0.096;0.121;0.112;0.135;0.427;0.189;0.074;0.121;0.077;0.083;0.071;0.06;0.082;0.109;0.098;0.141;0.069;0.066;0.087;0.067;0.092;0.132;0.065;0.056;0.091;0.075;0.088;0.172;0.079;0.184 -0.154;-0.046;-0.03;-0.439;-0.581;-0.189;-0.579;-0.02;-0.004;0.705;0.396;0.939;5.178;1.218;-0.665;0.86;-0.317;-0.32;-0.715;-0.672;-0.213;0.316;0.091;1.07;-0.512;-0.903;-0.177;-0.812;0.059;0.93;-0.663;-0.831;-0.105;-0.371;-0.019;2.289;-0.317;2.583 0.954;0.98;0.919;0.959;0.96;0.977;0.973;0.979;0.942;0.94;0.94;0.796;0.696;0.828;0.934;0.928;0.95;0.962;0.963;0.964;0.976;0.953;0.975;0.974;0.965;0.958;0.984;0.966;0.953;0.973;0.984;0.979;0.924;0.982;0.929;0.834;0.952;0.803 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.76;17.21;16.82;17.12;16.71;17.41;18.71;19.18;21.08;21.13;21.55;24.04;16.64;17.04;17.61;17.17;16.96;17.65;19.17;19.74;20.21;21.0;21.99;23.37;18.1;19.31;19.97;19.27;19.4;21.5;25.31;27.87;30.39;31.34;32.44;21.69;21.16;20.76;20.93;19.26;18.75;18.17;17.49;18.9;18.43;17.4;16.78;16.5;16.72;16.65;16.84;16.29;16.18;16.42;16.67;17.69;17.07;16.22;16.39;16.52;16.09;16.71;17.72;16.29;16.27;16.13;16.8;16.39;19.44;15.49;15.47;16.08;16.48;15.24;15.53;15.43;22.52;23.82;25.5;25.37;23.64;23.48;23.56;23.74;31.98;33.73;34.8;35.1;33.74;34.39;33.67;36.1;37.27;37.2;37.8;37.77;40.75;44.94;48.33;50.01;50.72;50.87;35.58;35.12;34.15;34.05;35.52;37.31;39.63;41.12;41.71;40.98;42.9;30.81;30.39;30.91;30.41;29.92;28.88;28.53;28.91;27.12;31.69;32.52;33.2;33.41;32.32;32.23;31.58;32.39;32.18;31.65;31.96;30.34;28.62;28.53;27.37;28.14;26.22;25.82;25.32;24.59;24.05;24.26;21.95;23.71;22.53;22.14;21.93;21.92;20.94;19.92;17.56;21.27;20.98;21.41;21.69;20.87;20.13;18.99;20.4;20.78;21.75;22.08;21.82;22.26;22.53;23.69;25.43;24.88;26.23;26.09;21.05;20.61;19.67;19.77;20.24;22.1;21.33;19.11;18.62;17.52;18.44;19.17;20.28;19.64;22.6;16.46;15.95;16.23;16.62;16.0;16.04;16.24;16.28;16.27;16.9;16.78;16.58;17.04;17.1;16.05;15.44;14.98;15.75;15.18;15.97;17.18;17.32;17.91;17.9;18.84;19.02;20.26;20.29;14.76;15.23;14.85;14.47;14.96;16.18;15.56;18.56;17.04;14.72;14.77;14.84;15.03;15.63;16.02;15.12;15.11;15.52;16.2;15.62;15.41;14.14;14.77;15.93;16.53;16.58;15.36;14.75;15.07;15.77;15.45;14.43;14.97;15.15;15.5;14.46;15.75;15.53;16.62;15.93;16.39;17.08;16.62;16.97;16.59;19.04;18.74;14.17;14.34;14.89;15.08;14.22;14.2;15.74;14.81;14.8;15.4;16.12;16.65;16.2;19.48;27.8;14.97;14.16;14.94;15.19;15.55;14.72;16.76;18.61;20.59;20.65;21.85;21.96;24.26;22.77;24.23;25.24;25.96;24.32;25.72;26.11;27.38;27.8;27.89;28.22;30.2;35.06;36.07;36.55;37.12;36.08;36.82;37.32;38.12;38.3;38.52;38.57;26.8;27.63;28.14;27.92;27.24;28.59;30.02;29.61;30.99;30.38;30.51;37.56;39.22;39.93;40.27;39.34;41.11;42.65;42.45;44.15;44.07;44.81;46.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;12;5;7;6;8;7;7;8;9;8;12;12;10;12;13;9;10;11;8;9;8;8;15;10;7;12;6;9;9;9;9;13;13;12;12;13 12;12;11;4;6;5;7;6;6;7;8;7;11;11;9;11;12;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;8;12;12;11;11;12 12;12;11;4;6;5;7;6;6;7;8;7;11;11;9;11;12;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;8;12;12;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GH6_A:TYR.4-.;3GH6_A:TYR.5-.;3GH6_A:ARG.6-.;3GH6_A:GLY.8-.;3GH6_A:SER.9-.;3GH6_A:ALA.10-.;3GH6_A:PRO.11-.;3GH6_A:CYS.12-.;3GH6_A:SER.14-.;3GH6_A:VAL.15-.;3GH6_A:ILE.32-.;3GH6_A:THR.34-.;3GH6_A:ARG.35-.;3GH6_A:ARG.37-.;3GH6_A:GLN.39-.;3GH6_A:PHE.40-.;3GH6_A:TYR.44-.;3GH6_A:ASN.48-.;3GH6_A:GLN.50-.;3GH6_A:HIS.51-.;3GH6_A:THR.52-.;3GH6_A:ILE.53-.;3GH6_A:PRO.54-.;3GH6_A:THR.55-.;3GH6_A:TRP.64-.;3GH6_A:GLU.65-.;3GH6_A:SER.66-.;3GH6_A:ARG.67-.;3GH6_A:ALA.68-.;3GH6_A:ILE.69-.;3GH6_A:MET.70-.;3GH6_A:ASP.101-.;3GH6_A:MET.102-.;3GH6_A:TYR.106-.;3GH6_A:TYR.114-.;3GH6_A:PHE.118-.;3GH6_A:PHE.204-.;3GH6_A:TYR.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 20.23;19.74;18.49;18.76;19.65;21.39;23.91;26.79;29.55;26.85;29.67;29.9;27.99;32.68;39.86;30.79;30.56;30.13;28.16;29.91 20.23000144958496;19.740001678466797;18.489999771118164;18.760000228881836;19.649999618530273;21.389999389648438;23.90999984741211;26.790000915527344;29.549999237060547;26.849998474121094;29.670000076293945;29.899999618530273;27.989999771118164;32.68000030517578;39.86000061035156;30.790000915527344;30.559999465942383;30.130001068115234;28.15999984741211;29.90999984741211 17.079999923706055;17.18000030517578;16.84000015258789;16.670000076293945;16.515000343322754;18.690000534057617;18.989999771118164;20.59000015258789;21.849998474121094;20.445000648498535;21.97499942779541;23.625;22.260000228881836;21.1899995803833;20.649999618530273;27.505000114440918;27.55500030517578;27.55500030517578;29.229999542236328;26.160000801086426 False 20.0 20.0 0.0 0.1908743381500244 0.1979260444641113 1.65 0.1967 0.1803 1.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.4 5.26 1963.0 0.929390074090391 24.477901258094544 22.059999465942383 1.65 1.65 6.125 3GH6 True 0.0164 False True 3GH6_GSH_B 3gh6 2009-03-03 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.65 3gh6__1__1.A__1.B 3gh6 1 artifact 20 11 1.A A 1 210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 1.B A 2 3gh6__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 13.552150000000003;9.943900000000001;42.2436 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 11 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_39_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 2.C;1.C A;A 3;3 1.A_53_52;1.A_51_50;1.A_66_65;1.A_67_66;1.A_65_64;1.A_39_38 1.A_9_8;1.A_10_9;1.A_11_10;1.A_12_11;1.A_34_33;1.A_39_38;1.A_40_39;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_106_105;1.A_114_113;2.A_99_98 15.0 2.91 18.0 1.18 23.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.70', '8.22'] ['1.40', '1.39'] ['O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '34', '303'] ['124.09', '114.19', '112.74'] ['2.27', '1.12', '3.47'] ['0.00', '0.74', '0.44'] ['-2.09', '-2.05', '2.40'] ['119.35', '111.89', '121.09'] Pass GSH -1891005 148 3GH6__B__GSH 0.904 0.11 26.75 1.0 20.0 1.0 A 211.0 B 2.0 . True 0.083;0.087;0.114;0.067;0.066;0.081;0.065;0.08;0.096;0.121;0.112;0.135;0.427;0.189;0.074;0.121;0.077;0.083;0.071;0.06;0.082;0.109;0.098;0.141;0.069;0.066;0.087;0.067;0.092;0.132;0.065;0.056;0.091;0.075;0.088;0.172;0.079;0.184 -0.154;-0.046;-0.03;-0.439;-0.581;-0.189;-0.579;-0.02;-0.004;0.705;0.396;0.939;5.178;1.218;-0.665;0.86;-0.317;-0.32;-0.715;-0.672;-0.213;0.316;0.091;1.07;-0.512;-0.903;-0.177;-0.812;0.059;0.93;-0.663;-0.831;-0.105;-0.371;-0.019;2.289;-0.317;2.583 0.954;0.98;0.919;0.959;0.96;0.977;0.973;0.979;0.942;0.94;0.94;0.796;0.696;0.828;0.934;0.928;0.95;0.962;0.963;0.964;0.976;0.953;0.975;0.974;0.965;0.958;0.984;0.966;0.953;0.973;0.984;0.979;0.924;0.982;0.929;0.834;0.952;0.803 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.76;17.21;16.82;17.12;16.71;17.41;18.71;19.18;21.08;21.13;21.55;24.04;16.64;17.04;17.61;17.17;16.96;17.65;19.17;19.74;20.21;21.0;21.99;23.37;18.1;19.31;19.97;19.27;19.4;21.5;25.31;27.87;30.39;31.34;32.44;21.69;21.16;20.76;20.93;19.26;18.75;18.17;17.49;18.9;18.43;17.4;16.78;16.5;16.72;16.65;16.84;16.29;16.18;16.42;16.67;17.69;17.07;16.22;16.39;16.52;16.09;16.71;17.72;16.29;16.27;16.13;16.8;16.39;19.44;15.49;15.47;16.08;16.48;15.24;15.53;15.43;22.52;23.82;25.5;25.37;23.64;23.48;23.56;23.74;31.98;33.73;34.8;35.1;33.74;34.39;33.67;36.1;37.27;37.2;37.8;37.77;40.75;44.94;48.33;50.01;50.72;50.87;35.58;35.12;34.15;34.05;35.52;37.31;39.63;41.12;41.71;40.98;42.9;30.81;30.39;30.91;30.41;29.92;28.88;28.53;28.91;27.12;31.69;32.52;33.2;33.41;32.32;32.23;31.58;32.39;32.18;31.65;31.96;30.34;28.62;28.53;27.37;28.14;26.22;25.82;25.32;24.59;24.05;24.26;21.95;23.71;22.53;22.14;21.93;21.92;20.94;19.92;17.56;21.27;20.98;21.41;21.69;20.87;20.13;18.99;20.4;20.78;21.75;22.08;21.82;22.26;22.53;23.69;25.43;24.88;26.23;26.09;21.05;20.61;19.67;19.77;20.24;22.1;21.33;19.11;18.62;17.52;18.44;19.17;20.28;19.64;22.6;16.46;15.95;16.23;16.62;16.0;16.04;16.24;16.28;16.27;16.9;16.78;16.58;17.04;17.1;16.05;15.44;14.98;15.75;15.18;15.97;17.18;17.32;17.91;17.9;18.84;19.02;20.26;20.29;14.76;15.23;14.85;14.47;14.96;16.18;15.56;18.56;17.04;14.72;14.77;14.84;15.03;15.63;16.02;15.12;15.11;15.52;16.2;15.62;15.41;14.14;14.77;15.93;16.53;16.58;15.36;14.75;15.07;15.77;15.45;14.43;14.97;15.15;15.5;14.46;15.75;15.53;16.62;15.93;16.39;17.08;16.62;16.97;16.59;19.04;18.74;14.17;14.34;14.89;15.08;14.22;14.2;15.74;14.81;14.8;15.4;16.12;16.65;16.2;19.48;27.8;14.97;14.16;14.94;15.19;15.55;14.72;16.76;18.61;20.59;20.65;21.85;21.96;24.26;22.77;24.23;25.24;25.96;24.32;25.72;26.11;27.38;27.8;27.89;28.22;30.2;35.06;36.07;36.55;37.12;36.08;36.82;37.32;38.12;38.3;38.52;38.57;26.8;27.63;28.14;27.92;27.24;28.59;30.02;29.61;30.99;30.38;30.51;37.56;39.22;39.93;40.27;39.34;41.11;42.65;42.45;44.15;44.07;44.81;46.42 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;12;5;7;6;8;7;7;8;9;8;12;12;10;12;13;9;10;11;8;9;8;8;15;10;7;12;6;9;9;9;9;13;13;12;12;13 12;12;11;4;6;5;7;6;6;7;8;7;11;11;9;11;12;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;8;12;12;11;11;12 12;12;11;4;6;5;7;6;6;7;8;7;11;11;9;11;12;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;8;12;12;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3GH6_A:TYR.4-.;3GH6_A:TYR.5-.;3GH6_A:ARG.6-.;3GH6_A:GLY.8-.;3GH6_A:SER.9-.;3GH6_A:ALA.10-.;3GH6_A:PRO.11-.;3GH6_A:CYS.12-.;3GH6_A:SER.14-.;3GH6_A:VAL.15-.;3GH6_A:ILE.32-.;3GH6_A:THR.34-.;3GH6_A:ARG.35-.;3GH6_A:ARG.37-.;3GH6_A:GLN.39-.;3GH6_A:PHE.40-.;3GH6_A:TYR.44-.;3GH6_A:ASN.48-.;3GH6_A:GLN.50-.;3GH6_A:HIS.51-.;3GH6_A:THR.52-.;3GH6_A:ILE.53-.;3GH6_A:PRO.54-.;3GH6_A:THR.55-.;3GH6_A:TRP.64-.;3GH6_A:GLU.65-.;3GH6_A:SER.66-.;3GH6_A:ARG.67-.;3GH6_A:ALA.68-.;3GH6_A:ILE.69-.;3GH6_A:MET.70-.;3GH6_A:ASP.101-.;3GH6_A:MET.102-.;3GH6_A:TYR.106-.;3GH6_A:TYR.114-.;3GH6_A:PHE.118-.;3GH6_A:PHE.204-.;3GH6_A:TYR.207-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 20.23;19.74;18.49;18.76;19.65;21.39;23.91;26.79;29.55;26.85;29.67;29.9;27.99;32.68;39.86;30.79;30.56;30.13;28.16;29.91 20.23000144958496;19.740001678466797;18.489999771118164;18.760000228881836;19.649999618530273;21.389999389648438;23.90999984741211;26.790000915527344;29.549999237060547;26.849998474121094;29.670000076293945;29.899999618530273;27.989999771118164;32.68000030517578;39.86000061035156;30.790000915527344;30.559999465942383;30.130001068115234;28.15999984741211;29.90999984741211 17.079999923706055;17.18000030517578;16.84000015258789;16.670000076293945;16.515000343322754;18.690000534057617;18.989999771118164;20.59000015258789;21.849998474121094;20.445000648498535;21.97499942779541;23.625;22.260000228881836;21.1899995803833;20.649999618530273;27.505000114440918;27.55500030517578;27.55500030517578;29.229999542236328;26.160000801086426 False 20.0 20.0 0.0 0.1908743381500244 0.1979260444641113 1.65 0.1967 0.1803 1.74 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.4 5.26 1963.0 0.929390074090391 24.477901258094544 22.059999465942383 1.65 1.65 6.125 3GH6 True 0.0164 False True 3GH6_GSH_B 3gh6 2009-03-03 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.65 3gh6__1__2.A__2.B 3gh6 1 artifact 20 11 2.A A 1 210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 1.A;2.A A;A 1;1 210;210 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13409,Pfam__PF13410,UniProt__Q9VGA1 2.B A 2 3gh6__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 23.1019;9.943900000000001;63.2164 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 20 11 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_39_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 210 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4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__1__1.A__1.I 4pnf 1 artifact 24 22 1.A A 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.A;1.B A;B 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.I A 2 4pnf__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 7.1271;-7.377550000000001;46.2752 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 24 22 1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_73_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_59_type:hydrophobic_contacts;1.A_59_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_113_type:hydrophobic_contacts;1.A_108_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_74_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.A;1.B A;B 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.Q;1.R A;B 3;3 1.A_118_111;1.A_46_39;1.A_73_66;1.A_108_101;1.A_60_53;1.A_72_65;1.A_59_52;1.A_74_67;1.A_113_106;1.A_58_51 1.A_14_7;1.A_17_10;1.A_18_11;1.A_19_12;1.A_41_34;1.A_46_39;1.A_47_40;1.A_57_50;1.A_58_51;1.A_59_52;1.A_60_53;1.A_61_54;1.A_71_64;1.A_72_65;1.A_73_66;1.A_74_67;1.A_76_69;1.A_108_101;1.A_109_102;1.A_113_106;1.A_118_111;1.A_121_114;1.A_126_119;1.B_106_99 15.0 0.52 12.0 1.04 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['74.32'] ['33.86'] ['11.73'] ['0.00'] ['153.49'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['0.15'] ['2.69'] ['120.11'] Fail GSH -1893749 1 4PNF__J__GSH 0.934 0.164 35.11 1.0 20.0 1.0 B 2001.0 J 2.0 . 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25.93;25.19;25.62;22.99;28.59;27.57;29.77;33.01;30.67;26.3;27.2;25.45;23.63;25.5;23.84;24.1;23.04;21.67;21.45;24.41;26.16;26.39;29.13;27.13;27.85;28.99;29.37;29.73;28.45;29.81;27.41;28.8;28.98;31.3;27.71;24.99;27.2;27.42;27.13;24.56;28.64;30.59;33.42;31.77;34.45;34.21;31.1;37.67;36.95;34.36;38.38;39.18;42.94;46.37;42.57;48.89;34.96;34.37;32.34;32.4;34.24;35.05;38.71;38.52;38.31;38.14;39.6;30.96;32.97;34.06;35.11;34.42;34.92;30.79;31.28;37.38;38.92;39.88;42.28;34.22;35.27;33.38;33.04;37.93;37.91;37.1;33.03;33.61;32.6;28.19;35.56;38.68;34.27;31.5;31.5;29.22;34.06;34.15;33.77;28.48;27.64;27.85;31.34;27.51;29.92;29.3;26.6;27.25;27.76;29.99;25.78;26.56;22.77;27.95;28.19;25.54;28.84;27.82;25.61;24.45;24.93;24.41;26.2;25.74;26.43;37.16;38.97;41.15;42.02;36.29;34.72;33.61;44.18;48.36;43.62;48.49;46.73;45.7;43.64;46.33;47.57;49.4;54.22;53.94;52.07;54.29;49.34;60.4;55.2;56.17;50.89;52.12;57.48;59.09;55.65;47.41;46.58;46.5;43.88;50.78;56.25;62.83;68.16;69.83;66.99;68.15;41.81;41.24;41.32;41.75;42.19;42.43;40.92;41.07;40.36;38.43;39.01;40.64;41.91;40.93;42.92;45.28;48.35;47.3;47.1;47.33;47.02;49.16;35.51;37.98;34.13;31.56;38.8;37.35;38.7;36.52;38.24;36.41;36.21;34.66;34.38;36.36;39.29;36.06;36.23;38.42;38.23;41.05;27.64;31.32;31.12;31.11;30.27;31.58;27.48;31.85;33.68;33.97;32.39;36.72;31.45;30.84;27.69;26.2;26.05;30.88;32.15;31.81;28.14;33.45;35.11;34.27;34.66;33.35;33.45;29.74;29.06;28.56;28.91;28.97;28.46;28.98;27.93;28.85;28.68;24.01;34.32;33.71;34.87;26.11;28.24;30.15;31.87;29.66;29.2;28.25;29.93;29.03;30.34;29.82;29.84;28.65;30.91;29.5;31.29;29.02;28.59;30.44;31.01;29.44;32.27;31.64;32.07;32.74;34.04;34.24;32.0;27.73;27.47;25.54;25.05;27.85;29.22;29.57;32.03;24.95;24.31;24.72;25.84;23.04;24.86;25.28;23.67;25.5;28.37;24.45;26.37;27.99;25.92;27.63;26.95;27.43;26.53;25.75;27.6;25.06;24.56;26.82;26.46;25.45;28.52;29.64;26.67;28.84;27.92;26.45;25.14;23.04;25.55;25.28;26.11;26.07;25.89;25.89;27.18;25.84;25.31;23.48;23.92;24.4;27.46;27.51;29.03;27.93;28.11;30.44;30.6;29.18;32.37;27.9;25.9;25.3;23.65;27.43;27.43;25.69;27.99;27.74;27.04;30.99;26.76;29.78;27.59;27.05;25.05;25.48;26.56;26.6;28.68;25.17;27.39;28.68;29.79;32.23;32.26;32.22;32.31;29.03;30.34;34.21;35.2;30.56;37.5;33.61;34.5;32.66;36.71;37.69;35.29;39.21;32.25;35.37;35.12;31.2;34.91;35.27;34.46;34.58;35.69;38.18;33.01;45.66;42.2;43.33;50.05;44.32;45.22;41.27;44.73;53.5;52.43;46.59;51.08;51.25;56.97;58.34;57.81;67.34;69.5;70.39;70.13;70.56;72.64;68.37;71.2;72.14;71.17;26.52;27.63;28.92;26.3;29.28;27.97;31.41;29.99;34.58;32.25;28.13;30.31;39.11;39.57;39.61;38.03;39.19;39.19;42.58;40.2 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L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4PNF_A:GLN.103-.;4PNF_A:HIS.106-.;4PNF_A:PHE.107-.;4PNF_A:SER.109-.;4PNF_A:GLY.110-.;4PNF_A:VAL.111-.;4PNF_A:GLU.142-.;4PNF_A:PHE.146-.;4PNF_B:GLY.13-.;4PNF_B:LEU.14-.;4PNF_B:PRO.16-.;4PNF_B:SER.17-.;4PNF_B:PRO.18-.;4PNF_B:PRO.19-.;4PNF_B:VAL.20-.;4PNF_B:ALA.22-.;4PNF_B:VAL.23-.;4PNF_B:VAL.39-.;4PNF_B:ASP.40-.;4PNF_B:ILE.41-.;4PNF_B:VAL.42-.;4PNF_B:ARG.44-.;4PNF_B:ALA.45-.;4PNF_B:GLN.46-.;4PNF_B:LEU.47-.;4PNF_B:TYR.51-.;4PNF_B:LEU.52-.;4PNF_B:ASN.55-.;4PNF_B:GLN.57-.;4PNF_B:HIS.58-.;4PNF_B:THR.59-.;4PNF_B:VAL.60-.;4PNF_B:PRO.61-.;4PNF_B:THR.62-.;4PNF_B:TRP.71-.;4PNF_B:ASP.72-.;4PNF_B:SER.73-.;4PNF_B:HIS.74-.;4PNF_B:ALA.75-.;4PNF_B:ILE.76-.;4PNF_B:ILE.77-.;4PNF_B:LEU.105-.;4PNF_B:GLU.108-.;4PNF_B:SER.109-.;4PNF_B:GLY.110-.;4PNF_B:VAL.112-.;4PNF_B:PHE.113-.;4PNF_B:ALA.114-.;4PNF_B:ILE.117-.;4PNF_B:ARG.118-.;4PNF_B:SER.121-.;4PNF_B:LYS.122-.;4PNF_B:PHE.126-.;4PNF_B:SER.168-.;4PNF_B:SER.171-.;4PNF_B:LEU.214-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 35.35;34.72;35.77;31.74;32.26;32.52;32.92;32.75;34.02;32.25;35.11;32.93;33.35;36.72;48.32;32.62;35.96;38.22;37.24;37.33 35.349998474121094;34.720001220703125;35.77000045776367;31.740001678466797;32.26000213623047;32.52000045776367;32.92000198364258;32.75;34.02000045776367;32.25;35.1099967956543;32.93000030517578;33.349998474121094;36.720001220703125;48.31999969482422;32.619998931884766;35.96000289916992;38.220001220703125;37.2400016784668;37.32999801635742 28.149999618530273;28.59000015258789;28.5;28.84000015258789;28.2450008392334;29.190000534057617;30.295000076293945;31.520000457763672;32.22500038146973;32.26000213623047;33.17999839782715;34.14500045776367;33.39999961853027;33.03499984741211;33.349998474121094;34.90999984741211;35.66999816894531;35.96000289916992;38.15999984741211;34.76499938964844 False 20.0 20.0 0.0 0.6340374946594238 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_J 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__1__1.B__1.J 4pnf 1 artifact 24 18 1.B B 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.A;1.B A;B 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.J B 2 4pnf__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 14.809350000000004;7.687850000000002;32.34765 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 24 18 1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_59_type:hydrophobic_contacts;1.B_113_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.B_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_108_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_109_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.A;1.B A;B 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.R B 3 1.B_58_51;1.B_113_106;1.B_73_66;1.B_108_101;1.B_74_67;1.B_59_52;1.B_60_53;1.B_109_102;1.B_72_65;1.B_46_39;1.B_118_111 1.A_106_99;1.B_14_7;1.B_17_10;1.B_18_11;1.B_19_12;1.B_41_34;1.B_46_39;1.B_47_40;1.B_57_50;1.B_58_51;1.B_59_52;1.B_60_53;1.B_61_54;1.B_71_64;1.B_72_65;1.B_73_66;1.B_74_67;1.B_108_101;1.B_109_102;1.B_113_106;1.B_114_107;1.B_118_111;1.B_121_114;1.B_126_119 15.0 0.49 12.0 0.88 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['74.99'] ['35.18'] ['10.23'] ['0.00'] ['154.98'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.86'] ['-2.28'] ['108.03'] ['O2'] ['2.20'] ['0.41'] ['104'] Fail GSH -1893750 2 4PNF__K__GSH 0.944 0.128 27.1 1.0 20.0 1.0 C 2001.0 K 2.0 . 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28.62;28.69;27.53;26.41;29.35;30.13;29.76;29.58;27.44;26.41;27.64;30.13;27.0;28.79;26.67;29.82;25.9;26.91;29.7;25.88;23.5;28.5;26.31;25.33;27.08;27.04;27.67;28.76;25.9;25.38;25.04;30.31;26.02;24.21;25.06;26.49;25.52;24.05;23.7;25.52;26.4;25.87;24.19;24.13;22.51;21.33;24.33;25.76;27.69;27.89;27.9;28.27;27.51;21.8;21.03;22.64;20.06;20.84;22.15;24.15;24.5;24.59;25.15;23.65;27.56;30.69;31.17;34.84;32.75;29.56;34.2;29.12;37.4;39.77;39.24;35.43;38.61;42.61;33.83;46.55;43.69;46.27;45.1;45.04;46.68;48.76;46.97;39.75;42.43;38.35;38.15;43.58;46.72;48.4;49.74;36.93;37.67;37.23;39.17;37.19;34.44;32.33;33.66;34.39;31.74;31.07;30.83;31.9;27.8;34.52;37.16;36.93;37.55;38.96;43.0;44.26;40.41;35.74;35.49;35.23;38.66;35.06;30.74;32.14;30.89;33.21;33.2;31.21;26.94;30.07;25.66;27.19;28.22;26.3;26.0;25.63;24.47;24.89;26.42;27.43;30.22;26.25;25.54;25.5;27.41;22.97;29.54;30.68;27.36;25.31;30.83;30.88;35.66;31.98;33.51;33.51;24.76;26.08;25.17;26.59;23.74;24.75;25.55;25.05;24.0;27.17;25.93;23.75;25.88;24.23;27.2;27.95;27.92;29.31;27.76;25.88;27.36;27.36;28.4;27.38;27.96;27.08;29.73;27.97;24.86;24.54;22.88;22.75;25.46;27.44;26.36;28.42;27.34;28.96;30.25;26.58;30.46;30.78;22.49;21.71;21.33;16.38;24.12;26.66;23.01;27.65;20.88;21.02;23.09;22.5;21.37;21.94;20.81;23.24;25.1;24.31;21.7;22.63;22.87;22.15;23.8;21.54;23.96;26.42;24.3;23.49;27.88;21.82;25.4;25.99;28.18;23.86;26.47;26.43;27.3;25.68;25.67;25.8;25.7;25.62;26.19;24.37;25.62;19.54;21.31;20.05;19.19;21.74;22.26;23.43;22.19;23.38;24.27;23.17;22.15;24.46;24.94;23.89;26.81;22.18;22.13;24.33;24.0;23.84;26.09;26.72;22.43;23.63;24.99;26.1;21.91;23.83;25.82;28.02;24.33;24.32;23.9;26.7;27.44;25.23;26.98;27.09;24.62;25.42;24.5;23.56;27.28;26.73;27.21;30.3;27.72;29.18;26.98;27.88;29.4;26.27;28.28;24.98;28.81;30.5;31.73;32.36;31.17;30.87;32.65;30.15;31.84;28.64;31.06;34.91;38.58;28.96;32.71;31.92;31.99;35.48;41.23;45.06;51.85;50.87;31.4;31.48;33.41;33.36;30.67;32.61;32.38;34.97;34.56;33.65;34.33;33.55;32.98;37.16;39.56;35.78;41.92;35.94;38.85;20.53;20.62;21.39;19.81;22.49;25.85;23.35;21.75;23.27;23.18;22.92;25.44;27.61;28.03;29.27;30.33;30.79;30.75;31.98;32.72;21.85;21.88;21.88;22.1;21.29;21.05;21.61;22.56;23.36;21.23;23.07;23.25;27.52;21.4;22.79;20.0;19.6;20.45;20.22;22.78;21.29;22.47;21.84;21.29;21.16;21.2;21.06;19.1;21.15;20.25;21.56;22.2;24.22;22.69;22.87;23.41;24.54;22.34;24.16;28.12;26.02;30.06;31.27;30.46;29.51;34.96;40.89;43.05;40.35;41.53;25.12;27.23;27.42;28.53;26.08;27.95;27.92;29.07;31.42;30.53;29.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;7;8;8;8;12;6;8;8;9;8;12;6;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;10;9;12;7;7;9;10;11;12;5;8;10;12 8;7;6;7;7;7;11;5;7;7;8;7;8;5;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;8;11;6;6;8;9;10;11;4;7;9;11 8;7;6;7;7;7;11;5;7;7;8;7;8;5;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;8;11;6;6;8;9;10;11;4;7;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PNF_C:LEU.14-.;4PNF_C:PRO.16-.;4PNF_C:SER.17-.;4PNF_C:PRO.18-.;4PNF_C:PRO.19-.;4PNF_C:VAL.20-.;4PNF_C:ARG.21-.;4PNF_C:ALA.22-.;4PNF_C:VAL.23-.;4PNF_C:VAL.39-.;4PNF_C:ILE.41-.;4PNF_C:VAL.42-.;4PNF_C:ARG.44-.;4PNF_C:ALA.45-.;4PNF_C:GLN.46-.;4PNF_C:LEU.47-.;4PNF_C:TYR.51-.;4PNF_C:ASN.55-.;4PNF_C:GLN.57-.;4PNF_C:HIS.58-.;4PNF_C:THR.59-.;4PNF_C:VAL.60-.;4PNF_C:PRO.61-.;4PNF_C:THR.62-.;4PNF_C:TRP.71-.;4PNF_C:ASP.72-.;4PNF_C:SER.73-.;4PNF_C:HIS.74-.;4PNF_C:ALA.75-.;4PNF_C:ILE.76-.;4PNF_C:ILE.77-.;4PNF_C:LEU.105-.;4PNF_C:GLU.108-.;4PNF_C:SER.109-.;4PNF_C:GLY.110-.;4PNF_C:PHE.113-.;4PNF_C:ALA.114-.;4PNF_C:ILE.117-.;4PNF_C:ARG.118-.;4PNF_C:SER.121-.;4PNF_C:LYS.122-.;4PNF_C:LEU.125-.;4PNF_C:PHE.126-.;4PNF_C:SER.168-.;4PNF_C:SER.171-.;4PNF_C:LEU.214-.;4PNF_D:GLN.103-.;4PNF_D:HIS.106-.;4PNF_D:PHE.107-.;4PNF_D:GLY.110-.;4PNF_D:VAL.111-.;4PNF_D:GLU.142-.;4PNF_D:PHE.146-. 0.0 0.0 0.0 0.0 0.0 False False K . 2.0 20.0 20.0 0.0 False 25.86;26.14;26.79;24.28;23.8;25.81;23.29;23.89;23.64;26.43;27.78;28.85;23.64;29.97;35.55;26.99;29.44;30.99;28.77;30.09 25.85999870300293;26.14000129699707;26.790000915527344;24.280000686645508;23.799999237060547;25.809999465942383;23.290000915527344;23.889999389648438;23.64000129699707;26.43000030517578;27.780000686645508;28.849998474121094;23.64000129699707;29.969999313354492;35.54999923706055;26.989999771118164;29.440000534057617;30.989999771118164;28.770000457763672;30.09000015258789 24.1200008392334;24.31999969482422;24.75;25.054999351501465;24.3149995803833;25.329999923706055;25.874999046325684;26.020000457763672;26.079999923706055;26.270000457763672;26.989999771118164;27.799999237060547;28.074999809265137;27.170000076293945;26.994999885559082;30.02999973297119;31.02999973297119;30.8799991607666;31.740001678466797;29.755000114440918 False 20.0 20.0 0.0 0.5988328456878662 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_K 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__2__1.C__1.K 4pnf 2 artifact 22 18 1.C C 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.C;1.D C;D 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.K C 2 4pnf__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 -12.0057;36.427049999999994;70.61689999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 18 1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_59_type:hydrophobic_contacts;1.C_59_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_113_type:hydrophobic_contacts;1.C_74_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.C_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_109_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.C_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.C;1.D C;D 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.S C 3 1.C_118_110;1.C_46_38;1.C_73_65;1.C_60_52;1.C_109_101;1.C_72_64;1.C_59_51;1.C_74_66;1.C_113_105;1.C_58_50 1.C_14_6;1.C_17_9;1.C_18_10;1.C_19_11;1.C_41_33;1.C_46_38;1.C_47_39;1.C_57_49;1.C_58_50;1.C_59_51;1.C_60_52;1.C_61_53;1.C_71_63;1.C_72_64;1.C_73_65;1.C_74_66;1.C_108_100;1.C_109_101;1.C_113_105;1.C_118_110;1.C_126_118;1.D_106_98 15.0 1.07 12.0 1.45 15.0 ['C2,N3'] ['1637'] ['1.33'] ['0.02'] ['0.00'] ['2.06'] ['1.38'] ['CB1,CG1,CD1', 'C3,CA3,N3'] ['372', '54'] ['113.04', '110.43'] ['2.23', '1.93'] ['0.62', '1.75'] ['-2.85', '3.37'] ['106.66', '116.92'] Fail GSH -1893751 3 4PNF__L__GSH 0.951 0.126 27.13 1.0 20.0 1.0 D 2001.0 L 2.0 . True 0.175;0.217;0.187;0.163;0.169;0.113;0.106;0.091;0.109;0.126;0.094;0.108;0.156;0.209;0.206;0.158;0.191;0.162;0.119;0.105;0.162;0.26;0.103;0.118;0.142;0.117;0.119;0.086;0.114;0.1;0.11;0.121;0.14;0.113;0.14;0.183;0.168;0.199;0.189;0.194;0.167;0.268;0.191;0.172;0.18;0.147;0.153;0.132;0.117;0.12;0.123;0.156;0.175;0.195;0.108;0.109 0.473;1.556;1.378;0.804;0.913;-0.587;-0.295;-0.564;-0.106;-0.05;-0.424;-0.241;0.662;1.59;1.659;0.157;1.392;0.772;-0.095;-0.473;0.772;1.663;-0.243;-0.372;0.272;-0.015;-0.192;-0.683;-0.432;-0.404;-0.176;-0.054;0.382;-0.12;0.59;0.769;0.785;1.255;1.355;1.35;0.797;2.813;0.473;0.853;1.091;0.552;0.686;0.08;-0.449;-0.036;-0.533;0.554;1.13;1.246;-0.241;-0.393 0.963;0.981;0.958;0.929;0.96;0.921;0.938;0.952;0.971;0.961;0.957;0.956;0.937;0.955;0.968;0.964;0.981;0.968;0.925;0.941;0.969;0.901;0.966;0.936;0.944;0.915;0.933;0.973;0.938;0.954;0.969;0.974;0.952;0.948;0.962;0.974;0.975;0.975;0.964;0.967;0.941;0.943;0.958;0.973;0.922;0.952;0.952;0.932;0.941;0.927;0.926;0.921;0.866;0.978;0.97;0.933 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.61;22.44;23.46;23.28;22.94;24.72;24.29;26.2;24.37;20.79;21.24;22.93;21.27;20.29;19.98;18.41;19.9;18.57;20.76;23.21;23.62;26.43;28.6;26.69;27.6;26.93;28.36;27.61;27.87;26.69;22.43;23.63;24.99;26.1;22.75;24.23;25.13;26.79;25.82;27.11;26.08;25.65;31.16;27.69;27.36;31.45;38.83;39.53;41.3;43.23;30.45;28.35;28.0;29.29;28.21;24.42;24.49;26.29;23.26;24.44;26.29;24.31;25.52;25.93;25.74;27.2;27.07;27.32;27.25;28.28;27.33;28.93;26.9;27.21;28.46;29.24;29.21;28.46;27.96;27.06;29.74;30.74;30.0;35.97;27.19;29.06;30.45;30.15;29.58;32.72;34.57;33.38;27.2;28.95;26.43;25.05;32.4;34.51;25.2;26.66;26.41;24.63;26.18;25.19;24.45;28.06;26.87;26.59;27.22;27.91;28.37;28.62;26.81;25.48;26.3;30.19;27.54;27.61;27.47;25.01;25.78;23.87;22.3;25.06;25.37;23.77;22.74;22.84;23.26;22.25;23.11;21.8;20.97;22.09;23.73;19.85;22.45;22.47;21.42;21.48;21.81;22.72;36.2;35.66;34.08;36.15;34.8;35.82;34.94;37.15;38.56;41.69;32.82;39.1;38.97;35.66;40.05;42.8;42.52;39.56;42.3;43.64;42.66;45.22;38.84;38.05;31.35;35.45;40.14;46.03;46.99;56.62;56.98;61.5;55.62;30.24;31.73;31.12;33.29;30.15;28.98;29.93;32.21;32.23;30.66;28.82;31.76;31.64;32.62;36.53;35.54;35.31;39.26;34.32;36.86;34.43;35.64;32.52;32.77;34.25;37.1;32.24;34.66;32.85;28.82;32.68;33.2;33.51;29.44;33.19;35.03;36.32;36.47;33.18;35.37;32.56;33.97;27.04;25.25;27.26;28.88;25.73;24.37;22.99;25.28;27.79;27.97;26.39;27.17;27.23;25.06;24.92;21.95;22.43;27.56;27.25;26.89;27.61;26.74;25.92;30.52;24.77;29.96;27.5;28.54;25.59;26.36;26.88;26.55;25.69;27.52;24.65;23.33;22.85;22.48;23.46;24.65;22.58;23.03;24.71;26.45;26.76;25.86;24.08;23.6;26.39;27.09;25.84;29.05;29.38;30.28;29.91;24.12;24.29;25.4;25.09;25.46;27.72;29.03;29.51;32.43;29.5;31.05;31.83;29.66;29.75;25.6;23.29;23.36;24.16;23.53;25.14;23.52;27.65;22.93;23.53;23.28;22.53;21.85;21.3;22.39;22.59;24.04;22.46;23.69;24.89;26.18;22.24;25.07;24.72;23.81;24.23;22.54;21.12;25.55;22.64;24.07;24.52;28.13;24.32;24.2;26.54;23.96;23.09;23.83;23.19;21.85;23.17;23.25;21.57;22.99;20.51;20.02;21.28;21.01;19.29;20.21;21.12;19.77;24.69;23.54;24.99;25.83;23.73;24.98;26.58;27.59;29.01;25.69;22.73;22.39;20.64;24.39;25.95;21.56;22.2;24.22;22.69;24.91;23.82;26.36;27.54;24.01;22.83;23.36;22.2;22.91;22.93;22.84;24.02;25.13;25.18;27.05;24.43;24.53;25.63;27.94;30.28;25.56;27.94;24.16;26.06;26.9;26.3;27.86;27.74;26.34;29.36;31.75;31.64;28.78;27.47;31.11;27.62;30.56;31.29;30.35;32.52;36.35;32.49;36.85;37.03;39.65;41.71;48.34;51.97;57.52;60.48;38.05;37.76;41.07;43.09;37.62;40.25;42.6;40.83;43.66;49.0;45.56;50.11;48.89;51.58;55.1;55.63;59.24;55.86;61.57;22.6;22.51;22.66;22.03;22.77;23.57;24.26;25.12;24.85;23.48;24.12;24.35;29.72;27.57;30.4;25.48;26.7;26.88;30.32;27.22 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;5;8;10;12;13;5;9;8;7;8;8;8;12;6;8;8;9;8;12;6;10;9;13;9;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;10;9;12;7;7;9 9;10;11;4;7;9;11;12;4;8;7;6;7;7;7;11;5;7;7;8;7;11;5;9;8;12;8;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;8;11;6;6;8 9;10;11;4;7;9;11;12;4;8;7;6;7;7;7;11;5;7;7;8;7;11;5;9;8;12;8;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;8;11;6;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PNF_C:GLN.103-.;4PNF_C:HIS.106-.;4PNF_C:PHE.107-.;4PNF_C:GLY.110-.;4PNF_C:VAL.111-.;4PNF_C:GLU.142-.;4PNF_C:PHE.146-.;4PNF_D:TYR.12-.;4PNF_D:GLY.13-.;4PNF_D:LEU.14-.;4PNF_D:PRO.16-.;4PNF_D:SER.17-.;4PNF_D:PRO.18-.;4PNF_D:PRO.19-.;4PNF_D:VAL.20-.;4PNF_D:ARG.21-.;4PNF_D:ALA.22-.;4PNF_D:VAL.23-.;4PNF_D:VAL.39-.;4PNF_D:ILE.41-.;4PNF_D:VAL.42-.;4PNF_D:ARG.44-.;4PNF_D:ALA.45-.;4PNF_D:GLN.46-.;4PNF_D:LEU.47-.;4PNF_D:TYR.51-.;4PNF_D:LEU.52-.;4PNF_D:ASN.55-.;4PNF_D:GLN.57-.;4PNF_D:HIS.58-.;4PNF_D:THR.59-.;4PNF_D:VAL.60-.;4PNF_D:PRO.61-.;4PNF_D:THR.62-.;4PNF_D:TRP.71-.;4PNF_D:ASP.72-.;4PNF_D:SER.73-.;4PNF_D:HIS.74-.;4PNF_D:ALA.75-.;4PNF_D:ILE.76-.;4PNF_D:ILE.77-.;4PNF_D:LEU.105-.;4PNF_D:GLU.108-.;4PNF_D:SER.109-.;4PNF_D:GLY.110-.;4PNF_D:PHE.113-.;4PNF_D:ALA.114-.;4PNF_D:ILE.117-.;4PNF_D:ARG.118-.;4PNF_D:SER.121-.;4PNF_D:LYS.122-.;4PNF_D:LEU.125-.;4PNF_D:PHE.126-.;4PNF_D:SER.168-.;4PNF_D:SER.171-.;4PNF_D:LEU.214-. 0.0 0.0 0.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 25.13;25.42;26.3;23.69;22.13;26.02;25.97;28.03;25.15;27.92;28.75;27.45;27.22;31.68;36.84;26.49;27.05;28.24;26.56;26.62 25.130001068115234;25.420000076293945;26.299999237060547;23.690000534057617;22.130001068115234;26.020000457763672;25.969999313354492;28.030000686645508;25.149999618530273;27.920000076293945;28.75;27.44999885559082;27.220001220703125;31.68000030517578;36.84000015258789;26.489999771118164;27.049999237060547;28.240001678466797;26.559999465942383;26.6200008392334 24.23000144958496;25.02999973297119;24.640000343322754;24.889999389648438;24.15999984741211;25.40999984741211;25.909998893737793;26.050000190734863;26.34000015258789;26.43000030517578;26.874999046325684;27.469999313354492;27.494999885559082;26.88499927520752;27.049999237060547;27.920000076293945;28.81999969482422;28.75;29.94499969482422;27.484999656677246 False 20.0 20.0 0.0 0.6307029724121094 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_L 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__2__1.D__1.L 4pnf 2 artifact 25 19 1.D D 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.C;1.D C;D 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.L D 2 4pnf__2__1.L 1 L GSH SMALLMOLECULE cofactor 11 3.85285;51.423300000000005;73.35735000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 25 19 1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_19_type:hydrophobic_contacts;1.D_59_type:hydrophobic_contacts;1.D_113_type:hydrophobic_contacts;1.D_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.D_74_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.D_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_109_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.D_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.C;1.D C;D 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.T;1.S D;C 3;3 1.D_58_50;1.D_113_105;1.D_73_65;1.D_74_66;1.D_59_51;1.D_60_52;1.D_109_101;1.D_72_64;1.D_19_11;1.D_46_38;1.D_118_110 1.C_106_98;1.D_14_6;1.D_17_9;1.D_18_10;1.D_19_11;1.D_41_33;1.D_46_38;1.D_47_39;1.D_57_49;1.D_58_50;1.D_59_51;1.D_60_52;1.D_61_53;1.D_71_63;1.D_72_64;1.D_73_65;1.D_74_66;1.D_108_100;1.D_109_101;1.D_113_105;1.D_114_106;1.D_117_109;1.D_118_110;1.D_121_113;1.D_126_118 15.0 1.31 12.0 1.35 15.0 ['CB2,CA2', 'CB2,SG2'] ['34', '136'] ['1.53', '1.81'] ['0.01', '0.02'] ['0.01', '0.00'] ['3.21', '2.23'] ['1.56', '1.86'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CA2,CB2,SG2'] ['372', '2669', '34'] ['113.04', '122.02', '114.19'] ['2.23', '1.83', '1.12'] ['0.00', '0.00', '0.07'] ['-2.05', '-2.24', '2.04'] ['108.47', '117.91', '116.48'] Fail GSH -1893752 4 4PNF__M__GSH 0.934 0.15 28.83 1.0 20.0 1.0 E 2001.0 M 2.0 . True 0.08;0.062;0.079;0.088;0.128;0.142;0.145;0.172;0.141;0.143;0.125;0.147;0.158;0.213;0.129;0.135;0.086;0.124;0.119;0.078;0.12;0.157;0.129;0.099;0.109;0.171;0.171;0.176;0.143;0.179;0.162;0.182;0.165;0.187;0.154;0.178;0.203;0.156;0.11;0.102;0.241;0.141;0.147;0.106;0.161;0.222;0.221;0.161;0.196;0.169;0.097 -0.797;-0.899;-0.998;-0.529;0.101;0.417;0.469;0.974;0.463;0.389;0.026;0.387;0.692;0.969;-0.209;0.131;-0.67;-0.079;-0.358;-0.772;0.009;0.671;0.189;-0.379;-0.119;0.586;0.836;0.869;0.5;1.043;0.695;1.079;0.12;1.109;0.653;1.192;1.615;0.572;-0.552;-0.344;2.268;0.323;0.426;-0.454;0.266;1.64;2.081;0.771;1.458;0.174;-0.481 0.962;0.98;0.974;0.955;0.959;0.985;0.969;0.978;0.974;0.971;0.948;0.921;0.861;0.906;0.87;0.947;0.946;0.934;0.962;0.967;0.965;0.953;0.956;0.975;0.951;0.972;0.972;0.976;0.957;0.964;0.957;0.955;0.961;0.962;0.965;0.925;0.928;0.937;0.943;0.953;0.897;0.972;0.954;0.959;0.965;0.971;0.951;0.966;0.969;0.902;0.961 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.2;27.8;28.18;27.02;29.16;29.84;31.12;27.78;30.64;28.07;32.71;35.47;29.54;30.37;32.38;29.2;31.46;32.49;29.92;32.73;33.27;33.13;35.5;34.43;30.32;29.19;28.61;30.21;28.53;29.91;28.39;28.39;27.75;27.55;28.72;27.78;31.82;25.78;25.59;24.68;24.12;24.94;24.81;24.37;26.1;25.86;26.73;26.57;25.73;26.32;28.15;26.47;26.73;26.26;23.59;25.8;27.15;26.92;23.72;23.16;22.96;19.54;26.02;22.98;23.41;24.74;22.46;23.57;23.25;24.52;34.52;36.26;35.8;38.15;39.84;43.82;38.58;34.73;36.33;37.86;34.28;40.73;41.5;39.92;45.24;41.87;42.67;44.53;54.37;43.88;46.3;40.76;39.9;38.58;35.47;34.99;44.36;49.52;56.52;64.67;68.37;78.18;64.3;34.42;34.43;35.18;34.72;31.84;32.02;31.44;31.93;29.56;38.19;39.81;41.72;42.95;40.72;41.46;40.9;39.58;32.74;33.36;33.66;35.69;33.94;32.53;34.18;32.61;33.88;31.84;31.22;32.46;30.04;32.32;30.5;29.86;29.88;29.53;25.58;30.25;29.67;25.93;29.24;30.74;25.78;26.04;25.98;28.14;25.36;31.81;31.4;31.71;27.08;30.2;29.07;30.76;30.13;28.48;28.64;27.39;27.39;28.38;28.64;26.89;24.76;28.54;27.4;26.87;24.6;28.34;27.41;27.83;26.92;23.95;24.57;25.7;25.89;24.6;23.02;23.35;25.8;24.84;25.6;27.82;25.51;23.81;26.39;23.24;25.24;24.15;23.47;27.29;29.09;30.56;28.96;29.14;28.52;32.0;29.77;29.84;31.26;25.08;24.55;24.57;24.17;26.67;28.63;27.58;30.41;24.14;23.65;23.96;25.04;23.23;19.11;22.59;22.22;22.51;23.63;24.12;26.05;26.9;26.55;28.45;27.38;23.9;24.65;25.4;23.28;24.89;25.96;26.66;26.29;26.4;27.43;27.56;26.18;25.66;25.77;23.35;22.28;22.09;22.16;21.35;22.48;21.07;23.01;23.14;22.3;21.58;21.54;23.21;25.22;24.62;24.25;23.03;23.54;25.47;22.62;25.86;25.11;23.66;27.32;21.08;21.58;24.93;25.5;21.79;24.29;25.33;25.6;27.12;33.42;26.84;25.63;30.5;29.08;26.41;27.9;27.45;28.7;28.82;32.84;27.7;26.43;29.28;29.34;29.68;25.35;33.93;31.42;33.19;28.9;31.35;30.94;28.93;30.64;31.9;33.74;33.69;34.62;34.09;35.89;39.77;40.12;36.25;32.72;34.72;36.51;40.72;41.59;40.41;40.84;45.07;47.08;45.69;51.58;48.27;48.39;52.2;51.89;49.48;22.29;26.04;27.74;28.04;26.04;23.58;26.26;26.49;27.88;27.13;26.2;27.42;36.54;34.16;31.97;34.66;32.47;31.67;34.96;35.45;22.72;22.37;22.25;22.08;21.89;23.45;23.6;26.56;25.63;26.99;25.4;27.61;24.21;25.59;25.35;23.26;25.79;25.43;26.8;29.77;27.12;26.06;26.23;28.08;30.23;30.82;29.4;27.96;30.72;30.17;26.06;25.07;26.66;22.21;27.11;25.91;26.82;26.42;28.82;30.43;30.81;31.34;36.35;30.29;31.04;41.39;48.63;55.61;58.02;53.98;30.36;28.07;28.43;31.3;28.89;29.47;28.43;26.74;30.59;30.32;31.12 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;9;8;7;8;8;8;6;8;8;9;8;12;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;9;7;7;9;10;11;12;5;8;10;12 12;4;8;7;6;7;7;7;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;8;6;6;8;9;10;11;4;7;9;11 12;4;8;7;6;7;7;7;5;7;7;8;7;11;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;8;6;6;8;9;10;11;4;7;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PNF_E:TYR.12-.;4PNF_E:GLY.13-.;4PNF_E:LEU.14-.;4PNF_E:PRO.16-.;4PNF_E:SER.17-.;4PNF_E:PRO.18-.;4PNF_E:PRO.19-.;4PNF_E:VAL.20-.;4PNF_E:ALA.22-.;4PNF_E:VAL.23-.;4PNF_E:VAL.39-.;4PNF_E:ILE.41-.;4PNF_E:VAL.42-.;4PNF_E:ARG.44-.;4PNF_E:GLN.46-.;4PNF_E:LEU.47-.;4PNF_E:TYR.51-.;4PNF_E:ASN.55-.;4PNF_E:GLN.57-.;4PNF_E:HIS.58-.;4PNF_E:THR.59-.;4PNF_E:VAL.60-.;4PNF_E:PRO.61-.;4PNF_E:THR.62-.;4PNF_E:TRP.71-.;4PNF_E:ASP.72-.;4PNF_E:SER.73-.;4PNF_E:HIS.74-.;4PNF_E:ALA.75-.;4PNF_E:ILE.76-.;4PNF_E:ILE.77-.;4PNF_E:LEU.105-.;4PNF_E:GLU.108-.;4PNF_E:SER.109-.;4PNF_E:GLY.110-.;4PNF_E:PHE.113-.;4PNF_E:ALA.114-.;4PNF_E:ILE.117-.;4PNF_E:ARG.118-.;4PNF_E:SER.121-.;4PNF_E:LEU.125-.;4PNF_E:SER.168-.;4PNF_E:SER.171-.;4PNF_E:LEU.214-.;4PNF_F:GLN.103-.;4PNF_F:HIS.106-.;4PNF_F:PHE.107-.;4PNF_F:GLY.110-.;4PNF_F:VAL.111-.;4PNF_F:GLU.142-.;4PNF_F:PHE.146-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 26.33;26.37;26.58;23.09;22.97;26.53;27.06;29.71;29.33;31.97;30.94;30.02;25.3;34.48;37.41;29.1;28.48;27.83;36.88;26.23 26.329999923706055;26.369998931884766;26.579999923706055;23.09000015258789;22.969999313354492;26.530000686645508;27.059999465942383;29.71000099182129;29.329999923706055;31.969999313354492;30.940000534057617;30.020000457763672;25.299999237060547;34.480003356933594;37.40999984741211;29.100000381469727;28.479999542236328;27.829999923706055;36.880001068115234;26.23000144958496 26.059999465942383;26.329999923706055;25.979999542236328;26.329999923706055;25.700000762939453;26.579999923706055;27.079999923706055;27.389999389648438;27.829999923706055;27.40999984741211;27.80500030517578;29.085000038146973;29.285000801086426;28.024999618530273;28.34000015258789;30.020000457763672;31.399999618530273;30.750000953674316;31.420000076293945;30.130001068115234 False 20.0 20.0 0.0 0.592332124710083 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_M 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__3__1.E__1.M 4pnf 3 artifact 23 16 1.E E 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.E;1.F E;F 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.M E 2 4pnf__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 34.4762;-16.743;91.61639999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 16 1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.E_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.E_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.E_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.E_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.E_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.E_113_type:hydrophobic_contacts;1.E_74_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.E_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.E_74_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.E_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.E_72_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.E_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.E E 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.E;1.F E;F 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.U E 3 1.E_118_110;1.E_46_38;1.E_73_65;1.E_60_52;1.E_72_64;1.E_74_66;1.E_113_105;1.E_58_50 1.E_14_6;1.E_17_9;1.E_18_10;1.E_19_11;1.E_41_33;1.E_46_38;1.E_47_39;1.E_57_49;1.E_58_50;1.E_59_51;1.E_60_52;1.E_61_53;1.E_71_63;1.E_72_64;1.E_73_65;1.E_74_66;1.E_108_100;1.E_109_101;1.E_113_105;1.E_114_106;1.E_118_110;1.E_121_113;1.F_106_98 15.0 0.81 12.0 1.77 15.0 ['OE1,CD1,CG1', 'CA2,CB2,SG2'] ['2669', '34'] ['122.02', '114.19'] ['1.83', '1.12'] ['0.15', '2.90'] ['-2.90', '4.80'] ['116.71', '119.59'] ['HSG'] ['1.56'] ['0.54'] ['30'] Fail GSH -1893753 5 4PNF__N__GSH 0.945 0.142 29.81 1.0 20.0 1.0 F 2001.0 N 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.99;25.36;23.87;25.3;25.62;26.05;25.04;24.56;27.76;21.75;22.46;23.02;25.34;24.52;24.95;26.45;25.05;24.86;23.41;25.32;25.0;24.22;22.28;26.92;29.21;31.36;27.28;30.55;27.55;28.76;25.33;25.6;27.12;33.42;28.49;26.93;26.74;28.53;26.82;28.71;27.63;39.17;44.61;40.01;40.65;49.06;59.54;68.09;67.15;71.97;36.15;35.22;33.1;33.06;38.03;34.05;34.48;32.39;32.73;31.61;32.12;31.2;34.85;35.97;30.64;36.56;40.89;40.16;44.02;29.68;29.73;27.68;27.6;32.65;35.69;35.51;27.49;30.43;30.71;29.99;30.38;34.01;30.72;28.89;26.03;27.38;27.9;28.88;29.61;25.09;26.54;27.78;27.81;25.19;25.81;25.76;27.13;28.08;29.32;26.81;29.09;28.16;28.03;27.87;28.51;27.68;26.87;27.13;26.34;25.19;25.05;26.27;26.15;28.06;25.72;24.49;24.23;24.25;23.03;27.35;27.07;28.17;31.04;27.48;29.86;26.83;38.9;41.45;41.95;38.84;37.4;38.16;36.63;38.56;42.2;44.02;41.89;44.39;42.56;47.9;50.91;43.0;46.54;45.67;46.91;47.58;47.13;45.85;39.01;39.49;40.39;37.87;43.76;47.84;51.44;53.43;52.98;49.4;56.41;39.56;40.24;42.28;39.41;38.16;39.05;40.34;45.6;42.24;45.49;43.76;45.81;48.66;37.0;38.82;40.27;36.98;36.33;36.67;36.81;40.33;33.28;32.16;28.49;31.33;29.72;32.77;27.99;27.29;38.99;41.14;43.74;46.16;41.85;44.45;41.78;44.08;35.33;36.66;34.62;36.97;34.29;32.47;31.82;32.64;33.34;36.72;36.08;38.86;33.52;36.48;34.96;33.74;30.01;29.45;33.89;27.12;29.85;29.08;29.64;30.47;34.62;32.54;31.77;34.96;32.75;31.36;31.01;29.36;30.3;29.25;30.15;32.09;31.25;30.48;32.88;34.27;31.57;30.84;32.31;31.34;30.93;32.6;33.16;31.45;32.93;32.23;33.37;28.17;31.09;31.37;31.72;32.32;32.72;29.87;32.03;33.09;31.86;32.19;27.38;27.93;26.96;28.73;26.69;26.56;27.9;26.24;27.74;27.22;28.79;27.83;28.78;28.62;27.45;26.57;25.74;27.03;25.17;27.51;25.09;31.11;26.67;24.97;26.2;27.79;23.86;22.35;23.83;23.52;24.01;21.74;22.54;21.99;22.17;21.6;20.72;21.36;25.67;26.09;24.21;23.52;28.12;23.97;23.22;23.2;22.75;23.61;24.88;24.9;27.57;23.66;23.19;24.14;24.49;24.35;24.13;24.05;25.53;23.66;24.36;26.01;27.16;24.59;26.41;27.51;24.66;24.36;25.25;25.5;25.01;28.78;28.52;28.01;27.53;31.16;24.35;22.76;25.08;27.35;22.93;25.28;26.06;25.07;26.66;22.21;24.58;28.77;28.67;26.6;27.03;31.29;30.63;33.36;30.08;31.21;31.26;29.1;28.24;31.14;28.3;28.21;34.82;35.49;36.53;34.94;34.8;35.91;35.21;39.63;34.9;35.13;38.07;39.07;35.88;34.56;35.0;36.83;34.76;32.25;37.23;40.2;39.65;41.94;43.57;41.4;46.66;43.35;47.71;52.38;55.08;50.39;49.79;51.33;57.51;55.73;49.49;57.4;60.06;61.76;62.56;64.45;60.05;65.41;60.91;65.42;66.21;27.37;25.75;25.71;23.93;26.03;23.95;25.14;24.74;27.04;25.14;24.04;27.03;32.88;33.18;34.18;33.92;31.29;30.19;29.67;31.53 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;11;12;5;8;10;12;9;8;7;8;8;8;12;6;8;8;9;8;12;10;9;13;9;9;8;10;11;8;8;8;8;15;9;7;11;6;9;9;9;10;7;5;12;6;9;12;7;10;12;7;7;9 9;10;11;4;7;9;11;8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;8;7;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8 9;10;11;4;7;9;11;8;7;6;7;7;7;11;5;7;7;8;7;11;9;8;12;8;8;7;9;10;7;7;7;7;14;8;6;10;5;8;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PNF_E:GLN.103-.;4PNF_E:HIS.106-.;4PNF_E:PHE.107-.;4PNF_E:GLY.110-.;4PNF_E:VAL.111-.;4PNF_E:GLU.142-.;4PNF_E:PHE.146-.;4PNF_F:LEU.14-.;4PNF_F:PRO.16-.;4PNF_F:SER.17-.;4PNF_F:PRO.18-.;4PNF_F:PRO.19-.;4PNF_F:VAL.20-.;4PNF_F:ARG.21-.;4PNF_F:ALA.22-.;4PNF_F:VAL.23-.;4PNF_F:VAL.39-.;4PNF_F:ILE.41-.;4PNF_F:VAL.42-.;4PNF_F:ARG.44-.;4PNF_F:GLN.46-.;4PNF_F:LEU.47-.;4PNF_F:TYR.51-.;4PNF_F:LEU.52-.;4PNF_F:ASN.55-.;4PNF_F:PRO.56-.;4PNF_F:GLN.57-.;4PNF_F:HIS.58-.;4PNF_F:THR.59-.;4PNF_F:VAL.60-.;4PNF_F:PRO.61-.;4PNF_F:THR.62-.;4PNF_F:TRP.71-.;4PNF_F:ASP.72-.;4PNF_F:SER.73-.;4PNF_F:HIS.74-.;4PNF_F:ALA.75-.;4PNF_F:ILE.76-.;4PNF_F:ILE.77-.;4PNF_F:LEU.105-.;4PNF_F:GLU.108-.;4PNF_F:SER.109-.;4PNF_F:GLY.110-.;4PNF_F:PHE.113-.;4PNF_F:ALA.114-.;4PNF_F:ILE.117-.;4PNF_F:ARG.118-.;4PNF_F:SER.121-.;4PNF_F:LYS.122-.;4PNF_F:PHE.126-.;4PNF_F:SER.168-.;4PNF_F:SER.171-.;4PNF_F:LEU.214-. 0.0 0.0 0.0 0.0 0.0 False False N . 2.0 20.0 20.0 0.0 False 26.36;27.22;27.77;26.04;27.1;26.4;26.82;27.34;29.94;28.7;31.02;29.31;29.67;34.98;37.97;32.35;31.89;31.8;29.68;33.89 26.35999870300293;27.220001220703125;27.770000457763672;26.040000915527344;27.100000381469727;26.399999618530273;26.81999969482422;27.34000015258789;29.940000534057617;28.700000762939453;31.020000457763672;29.309999465942383;29.670000076293945;34.980003356933594;37.970001220703125;32.349998474121094;31.889999389648438;31.799999237060547;29.68000030517578;33.88999938964844 27.030000686645508;27.630001068115234;27.34000015258789;27.520000457763672;26.959999084472656;28.670000076293945;30.114999771118164;30.780000686645508;31.110000610351562;31.21000099182129;31.645000457763672;32.30999755859375;32.239999771118164;31.34000015258789;31.020000457763672;32.90500068664551;34.079999923706055;32.77000045776367;33.88999938964844;32.25 False 20.0 20.0 0.0 0.6030933856964111 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_N 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__3__1.F__1.N 4pnf 3 artifact 22 18 1.F F 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.E;1.F E;F 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.N F 2 4pnf__3__1.N 1 N GSH SMALLMOLECULE cofactor 11 34.691199999999995;-1.6709500000000002;75.76079999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 22 18 1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.F_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.F_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.F_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.F_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.F_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.F_19_type:hydrophobic_contacts;1.F_113_type:hydrophobic_contacts;1.F_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.F_72_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.F_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.F_74_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.F_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.F_108_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.F_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.F F 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.E;1.F E;F 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.V;1.U F;E 3;3 1.F_58_50;1.F_113_105;1.F_73_65;1.F_108_100;1.F_74_66;1.F_60_52;1.F_72_64;1.F_19_11;1.F_46_38;1.F_118_110 1.E_106_98;1.F_14_6;1.F_17_9;1.F_18_10;1.F_19_11;1.F_41_33;1.F_46_38;1.F_47_39;1.F_57_49;1.F_58_50;1.F_59_51;1.F_60_52;1.F_61_53;1.F_71_63;1.F_72_64;1.F_73_65;1.F_74_66;1.F_108_100;1.F_109_101;1.F_113_105;1.F_114_106;1.F_118_110 15.0 0.84 12.0 1.2 15.0 ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['0.53'] ['2.49'] ['114.84'] Fail GSH -1893754 6 4PNF__O__GSH 0.933 0.122 31.99 1.0 20.0 1.0 G 2001.0 O 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 31.03;32.19;32.42;32.95;32.87;35.91;35.09;36.0;30.61;33.17;31.78;30.07;32.01;32.81;31.44;31.66;28.95;29.72;32.06;28.02;31.09;26.91;26.85;26.79;28.36;26.24;26.27;26.14;26.36;26.38;27.4;28.41;25.89;26.88;25.1;28.19;27.63;27.99;30.67;26.73;26.02;29.25;25.43;24.68;23.45;22.97;26.04;27.07;25.52;27.02;25.74;24.32;27.07;20.59;21.82;21.84;22.21;23.36;25.93;28.25;29.86;32.46;28.27;29.82;29.35;37.05;38.22;40.25;44.07;38.63;37.64;38.45;44.71;46.21;43.16;47.07;50.58;50.81;47.44;55.36;46.86;48.08;50.03;52.76;46.41;44.95;48.24;43.41;48.45;49.44;48.42;47.64;50.6;49.89;49.01;48.27;46.37;41.61;39.1;48.64;47.55;51.25;50.95;42.6;43.17;42.11;40.0;40.98;37.48;38.07;40.01;38.41;48.21;46.56;48.9;52.2;43.51;46.59;46.0;48.75;42.99;45.18;41.67;35.54;45.53;44.43;42.05;38.13;40.77;38.21;39.15;36.24;34.14;32.68;35.3;33.37;30.33;30.95;32.96;31.19;33.87;33.77;34.56;31.57;34.89;33.47;31.65;30.69;34.32;33.44;34.85;32.43;32.79;35.41;36.35;36.19;37.1;34.01;33.82;30.97;29.8;30.94;30.68;31.65;29.16;31.54;32.1;32.47;31.85;30.23;33.99;35.18;32.06;33.09;33.34;32.69;28.26;32.97;32.08;32.4;30.61;30.79;32.13;30.91;30.0;27.74;31.46;30.3;30.64;29.16;30.33;30.69;31.39;30.4;31.06;32.57;30.08;30.97;30.92;30.3;30.65;29.26;26.55;26.49;25.87;26.51;27.35;28.64;26.28;25.18;23.79;26.04;22.54;24.59;24.2;26.44;28.95;28.14;26.7;29.29;29.05;31.72;29.43;28.11;29.11;28.68;29.28;29.38;30.67;31.68;29.5;28.01;30.1;29.77;29.36;29.65;30.81;27.88;22.31;23.86;26.06;24.54;25.73;24.35;23.15;23.47;28.46;27.4;27.55;24.47;28.73;30.91;34.82;35.78;35.04;25.94;24.37;26.01;26.72;25.92;25.8;26.22;26.52;26.35;25.84;29.65;29.25;29.34;24.72;28.58;30.28;33.45;29.63;35.56;30.95;35.41;27.95;26.22;29.79;35.57;25.58;27.19;29.09;32.48;34.55;27.52;27.73;27.56;27.32;31.08;32.24;31.83;26.25;36.15;35.23;39.19;39.57;42.18;41.66;40.3;32.89;36.02;36.48;29.03;35.06;42.74;42.57;45.31;40.08;39.09;50.2;58.18;63.28;63.75;67.6;46.07;45.94;45.03;42.7;42.95;47.31;50.39;48.83;51.83;51.15;48.7;24.61;25.07;24.99;27.71;26.2;28.58;27.56;26.79;26.07;24.75;27.76;30.35;30.18;31.16;31.06;33.95;28.89;27.39;30.91;28.83;26.68;29.68;28.5;27.09;30.54;30.64;28.44;29.15;28.73;26.07;26.68;24.71;24.95;24.87;23.42;23.84;22.11;23.37;23.01;28.33;28.56;28.08;27.78;32.55;33.78;32.51;37.66;34.94;39.38;36.86;25.52;25.74;24.94;27.16;25.66;25.48;25.62;27.52;27.86;33.11;27.68;29.47;27.32;27.6;31.32;31.71;30.02;42.79;45.21;42.26;47.95;49.11;55.49;59.72;57.8;55.81;37.1;37.45;33.68;30.36;38.23;35.14;35.98;36.47;38.88;35.98;36.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;7;8;8;8;12;6;8;8;9;9;8;12;10;9;13;9;10;11;8;8;8;8;15;9;7;11;6;9;9;10;7;5;12;6;9;12;7;10;12;7;7;9;10;11;12;7;5;8;10;12 8;7;6;7;7;7;11;5;7;7;8;8;7;8;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8;9;10;11;6;4;7;9;11 8;7;6;7;7;7;11;5;7;7;8;8;7;8;9;8;12;8;9;10;7;7;7;7;14;8;6;10;5;8;8;9;6;4;11;5;8;11;6;9;11;6;6;8;9;10;11;6;4;7;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A 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4PNF_G:LEU.14-.;4PNF_G:PRO.16-.;4PNF_G:SER.17-.;4PNF_G:PRO.18-.;4PNF_G:PRO.19-.;4PNF_G:VAL.20-.;4PNF_G:ARG.21-.;4PNF_G:ALA.22-.;4PNF_G:VAL.23-.;4PNF_G:VAL.39-.;4PNF_G:ASP.40-.;4PNF_G:ILE.41-.;4PNF_G:VAL.42-.;4PNF_G:ARG.44-.;4PNF_G:GLN.46-.;4PNF_G:LEU.47-.;4PNF_G:TYR.51-.;4PNF_G:ASN.55-.;4PNF_G:GLN.57-.;4PNF_G:HIS.58-.;4PNF_G:THR.59-.;4PNF_G:VAL.60-.;4PNF_G:PRO.61-.;4PNF_G:THR.62-.;4PNF_G:TRP.71-.;4PNF_G:ASP.72-.;4PNF_G:SER.73-.;4PNF_G:HIS.74-.;4PNF_G:ALA.75-.;4PNF_G:ILE.76-.;4PNF_G:LEU.105-.;4PNF_G:GLU.108-.;4PNF_G:SER.109-.;4PNF_G:GLY.110-.;4PNF_G:PHE.113-.;4PNF_G:ALA.114-.;4PNF_G:ILE.117-.;4PNF_G:ARG.118-.;4PNF_G:SER.121-.;4PNF_G:LYS.122-.;4PNF_G:PHE.126-.;4PNF_G:SER.168-.;4PNF_G:SER.171-.;4PNF_G:LEU.214-.;4PNF_H:GLN.103-.;4PNF_H:HIS.106-.;4PNF_H:PHE.107-.;4PNF_H:SER.109-.;4PNF_H:GLY.110-.;4PNF_H:VAL.111-.;4PNF_H:GLU.142-.;4PNF_H:PHE.146-. 0.0 0.0 0.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 28.22;28.74;27.05;27.02;30.58;29.88;31.86;31.3;33.36;31.23;34.34;33.66;29.82;33.78;39.83;34.86;34.74;35.12;35.41;28.93 28.220001220703125;28.740001678466797;27.049999237060547;27.020000457763672;30.579999923706055;29.8799991607666;31.85999870300293;31.299999237060547;33.36000061035156;31.23000144958496;34.34000015258789;33.65999984741211;29.81999969482422;33.78000259399414;39.82999801635742;34.86000061035156;34.7400016784668;35.119998931884766;35.40999984741211;28.93000030517578 28.014999389648438;28.610000610351562;28.71000099182129;29.349998474121094;28.35999870300293;29.43000030517578;30.6850004196167;31.02999973297119;31.160000801086426;31.55500030517578;32.060001373291016;33.45000076293945;33.56500053405762;31.849998474121094;31.420000076293945;34.7400016784668;36.189998626708984;35.31999969482422;36.8849983215332;34.849998474121094 False 20.0 20.0 0.0 0.5947859287261963 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_O 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__4__1.G__1.O 4pnf 4 artifact 22 18 1.G G 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.G;1.H G;H 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.O G 2 4pnf__4__1.O 1 O GSH SMALLMOLECULE cofactor 11 24.410050000000002;43.48979999999999;28.25815 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 12 22 18 1.G_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.G_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.G_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.G_118_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.G_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.G_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.G_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.G_59_type:hydrophobic_contacts;1.G_113_type:hydrophobic_contacts;1.G_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.G_72_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_74_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;1.G_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_108_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_109_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.G_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.G_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.G G 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.G;1.H G;H 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.W G 3 1.G_58_49;1.G_118_109;1.G_46_37;1.G_73_64;1.G_108_99;1.G_60_51;1.G_109_100;1.G_72_63;1.G_59_50;1.G_74_65;1.G_113_104;1.G_122_113 1.G_14_5;1.G_17_8;1.G_18_9;1.G_19_10;1.G_41_32;1.G_46_37;1.G_47_38;1.G_57_48;1.G_58_49;1.G_59_50;1.G_60_51;1.G_61_52;1.G_71_62;1.G_72_63;1.G_73_64;1.G_74_65;1.G_108_99;1.G_109_100;1.G_113_104;1.G_118_109;1.G_122_113;1.H_106_98 15.0 0.61 12.0 1.77 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['76.44'] ['38.04'] ['7.00'] ['2.59'] ['158.22'] ['CG1,CB1,CA1', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['29', '34', '54'] ['113.84', '114.19', '110.43'] ['2.33', '1.12', '1.93'] ['0.90', '3.11', '0.74'] ['2.02', '4.98', '2.85'] ['118.55', '119.79', '115.92'] Fail GSH -1893755 7 4PNF__P__GSH 0.941 0.159 31.52 1.0 20.0 1.0 H 2001.0 P 2.0 . True 0.215;0.239;0.194;0.182;0.144;0.172;0.116;0.111;0.12;0.115;0.126;0.168;0.177;0.121;0.149;0.18;0.095;0.103;0.2;0.226;0.098;0.105;0.088;0.112;0.121;0.088;0.123;0.111;0.116;0.114;0.145;0.216;0.182;0.229;0.188;0.183;0.156;0.168;0.208;0.137;0.153;0.161;0.13;0.15;0.094;0.14;0.304;0.153;0.138;0.111 1.067;1.925;1.523;1.125;0.409;0.215;-0.089;-0.353;0.032;-0.121;0.137;0.872;1.075;-0.39;0.612;1.135;-0.579;-0.514;1.538;1.161;-0.669;-0.474;-0.628;-0.27;-0.328;-0.605;0.065;-0.256;-0.039;-0.102;0.705;1.271;1.024;1.757;1.336;1.125;0.554;0.16;1.468;0.366;0.676;0.835;0.039;0.038;-0.48;-0.3;3.795;0.528;0.272;-0.353 0.961;0.957;0.96;0.94;0.955;0.927;0.953;0.951;0.924;0.957;0.959;0.978;0.948;0.968;0.962;0.915;0.958;0.94;0.939;0.853;0.926;0.947;0.961;0.949;0.953;0.972;0.965;0.972;0.956;0.975;0.945;0.964;0.981;0.96;0.95;0.951;0.967;0.959;0.973;0.953;0.942;0.907;0.943;0.914;0.95;0.878;0.799;0.963;0.96;0.939 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.91;23.28;23.26;22.03;25.37;25.64;26.52;27.07;25.81;27.43;24.51;24.99;22.91;24.35;23.59;21.63;21.7;20.92;22.03;26.96;25.2;27.94;24.65;25.51;23.86;27.38;23.77;27.14;24.34;25.8;26.22;26.52;26.35;25.84;26.86;28.23;29.89;26.26;30.39;29.17;30.09;32.81;34.75;29.24;26.06;45.66;55.53;64.41;65.82;64.54;27.18;28.03;27.22;26.13;28.23;27.53;29.21;27.09;27.1;28.47;27.91;30.91;32.1;29.57;29.04;33.56;35.08;36.96;31.21;33.14;33.51;36.94;38.2;32.84;35.9;33.28;29.72;28.67;28.69;29.09;30.37;34.62;27.82;27.97;29.11;28.53;28.71;30.11;29.08;28.09;25.83;27.75;24.12;25.15;26.18;25.93;29.55;26.86;29.67;31.7;27.27;26.69;27.11;27.75;25.65;25.56;23.62;25.27;24.69;24.03;24.01;23.19;25.62;24.76;25.87;25.19;25.68;26.43;27.35;25.49;25.99;31.28;26.59;26.12;27.81;25.76;34.43;33.33;32.99;32.04;30.5;32.38;30.72;38.69;44.87;45.61;43.82;49.52;52.16;52.52;49.95;46.73;49.28;43.54;42.94;57.31;58.5;59.9;40.5;38.47;37.05;41.34;41.78;48.7;56.3;63.9;62.72;58.64;59.41;34.88;34.0;36.98;35.49;32.93;30.41;29.04;31.65;25.2;36.1;37.31;38.96;40.83;37.21;37.7;39.63;37.33;38.57;38.79;37.09;36.62;36.34;35.66;35.79;34.78;34.44;34.62;34.12;30.39;30.86;28.8;28.66;29.12;28.76;30.23;32.91;29.59;28.19;28.44;27.22;28.22;29.03;27.68;28.39;28.53;29.64;27.83;28.08;29.67;32.44;29.32;29.84;30.88;28.65;31.2;28.71;29.83;30.16;28.94;31.01;32.07;31.31;34.67;26.72;27.4;27.62;30.63;27.92;29.48;32.81;27.06;26.44;26.95;27.4;25.0;26.09;26.19;26.35;27.07;27.36;29.57;24.59;24.29;25.81;24.64;24.86;25.75;25.6;26.47;29.26;30.82;29.27;32.82;30.27;33.82;32.7;31.6;33.56;27.25;27.03;27.48;28.1;28.22;30.58;30.16;29.31;27.74;27.4;29.2;23.43;28.03;30.03;28.82;28.22;28.5;27.73;31.84;32.57;32.94;32.35;33.47;31.63;29.9;30.76;30.56;30.59;29.81;26.57;27.35;28.21;29.03;28.67;30.35;28.34;31.74;27.32;27.09;26.91;26.04;28.0;27.55;28.85;29.43;25.53;26.12;27.34;26.48;28.24;28.42;31.96;28.42;32.23;25.52;25.74;24.94;27.16;25.66;25.48;25.62;27.52;27.86;33.11;29.31;31.46;31.88;31.41;31.66;30.76;30.92;29.79;31.63;29.02;29.2;28.44;31.73;32.78;34.58;28.73;33.13;32.2;36.18;33.98;34.42;35.44;33.8;36.02;32.95;33.36;38.24;40.85;34.21;34.62;36.73;39.45;43.46;56.84;47.0;43.58;43.3;43.63;44.28;45.81;50.43;45.72;50.21;52.6;45.55;54.73;62.55;64.94;64.14;63.23;71.85;69.03;71.59;72.91;67.56;74.97;74.63;78.46;73.82;77.16;72.69;25.35;26.34;28.81;26.5;26.01;28.12;33.9;35.05;35.21;35.61;36.4;39.78;36.67;38.77;35.18;38.94;39.86;41.17;41.93;43.04 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PNF_G:GLN.103-.;4PNF_G:HIS.106-.;4PNF_G:PHE.107-.;4PNF_G:GLY.110-.;4PNF_G:VAL.111-.;4PNF_G:GLU.142-.;4PNF_G:PHE.146-.;4PNF_H:LEU.14-.;4PNF_H:PRO.16-.;4PNF_H:SER.17-.;4PNF_H:PRO.18-.;4PNF_H:PRO.19-.;4PNF_H:VAL.20-.;4PNF_H:ARG.21-.;4PNF_H:ALA.22-.;4PNF_H:VAL.23-.;4PNF_H:VAL.39-.;4PNF_H:ILE.41-.;4PNF_H:VAL.42-.;4PNF_H:ARG.44-.;4PNF_H:GLN.46-.;4PNF_H:LEU.47-.;4PNF_H:TYR.51-.;4PNF_H:ASN.55-.;4PNF_H:GLN.57-.;4PNF_H:HIS.58-.;4PNF_H:THR.59-.;4PNF_H:VAL.60-.;4PNF_H:PRO.61-.;4PNF_H:THR.62-.;4PNF_H:TRP.71-.;4PNF_H:ASP.72-.;4PNF_H:SER.73-.;4PNF_H:HIS.74-.;4PNF_H:ALA.75-.;4PNF_H:ILE.76-.;4PNF_H:LEU.105-.;4PNF_H:GLU.108-.;4PNF_H:SER.109-.;4PNF_H:GLY.110-.;4PNF_H:PHE.113-.;4PNF_H:ALA.114-.;4PNF_H:ILE.117-.;4PNF_H:ARG.118-.;4PNF_H:SER.121-.;4PNF_H:LYS.122-.;4PNF_H:PHE.126-.;4PNF_H:SER.168-.;4PNF_H:SER.171-.;4PNF_H:LEU.214-. 0.0 0.0 0.0 0.0 0.0 False False P . 2.0 20.0 20.0 0.0 False 29.45;29.67;29.22;36.4;26.91;31.12;30.6;31.17;31.13;31.66;30.2;29.73;32.04;33.33;42.54;27.57;29.35;32.13;32.29;33.92 29.44999885559082;29.670000076293945;29.220001220703125;36.400001525878906;26.90999984741211;31.1200008392334;30.600000381469727;31.170000076293945;31.130001068115234;31.65999984741211;30.200000762939453;29.73000144958496;32.040000915527344;33.32999801635742;42.540000915527344;27.56999969482422;29.349998474121094;32.12999725341797;32.290000915527344;33.92000198364258 28.420000076293945;28.755001068115234;28.5;28.725000381469727;28.220001220703125;29.265000343322754;29.44999885559082;29.64000129699707;30.200000762939453;29.670000076293945;30.630001068115234;31.010000228881836;30.61500072479248;30.28499984741211;31.1200008392334;31.65499973297119;32.33500099182129;31.65499973297119;32.625;31.15000057220459 False 20.0 20.0 0.0 0.6050848960876465 4.940714597702026 2.11 0.25 0.18 4.36 0.34 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.17 2.16 14874.0 1.6460953845425386 34.96726103574017 32.16999816894531 2.11 2.11 2.300 4PNF True 0.07 0.0 0.0 4PNF_GSH_P 4pnf 2014-05-23 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 2.11 4pnf__4__1.H__1.P 4pnf 4 artifact 23 19 1.H H 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.G;1.H G;H 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.P H 2 4pnf__4__1.P 1 P GSH SMALLMOLECULE cofactor 11 39.2061;58.75565000000002;33.0042 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 19 1.H_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.H_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.H_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.H_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.H_113_type:hydrophobic_contacts;1.H_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.H_72_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.H_72_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.H_74_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.H_74_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.H_74_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_118_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.H_118_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_59_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.H_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.H_122_type:salt_bridges__lig_group:carboxylate__protispos:True 1.H H 1 227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.G;1.H G;H 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF00043,UniProt__Q7JZM3 1.X H 3 1.H_58_50;1.H_113_105;1.H_73_65;1.H_74_66;1.H_59_51;1.H_122_114;1.H_60_52;1.H_72_64;1.H_46_38;1.H_118_110 1.G_106_97;1.H_14_6;1.H_17_9;1.H_18_10;1.H_19_11;1.H_41_33;1.H_46_38;1.H_47_39;1.H_57_49;1.H_58_50;1.H_59_51;1.H_60_52;1.H_61_53;1.H_71_63;1.H_72_64;1.H_73_65;1.H_74_66;1.H_108_100;1.H_109_101;1.H_113_105;1.H_118_110;1.H_122_114;1.H_126_118 15.0 0.88 12.0 1.55 15.0 ['CA3,N3'] ['4520'] ['1.46'] ['0.02'] ['0.00'] ['-2.18'] ['1.41'] ['CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['372', '34', '34', '302'] ['113.04', '111.28', '114.19', '122.34'] ['2.23', '1.43', '1.12', '1.44'] ['0.04', '0.67', '0.77', '0.11'] ['-2.19', '-2.15', '2.90', '2.74'] ['108.15', '108.22', '117.46', '126.28'] Fail GSH -1898790 80 3WD6__J__GSH 0.929 0.161 28.91 1.0 20.0 1.0 A 306.0 J 5.0 . True 0.12;0.109;0.177;0.15;0.124;0.203;0.158;0.184;0.192;0.213;0.195;0.144;0.138;0.125;0.239;0.225;0.166;0.16;0.092;0.108;0.107;0.159;0.184;0.168;0.12;0.139;0.152;0.181;0.221;0.185;0.235;0.15;0.266;0.199;0.209;0.172;0.19;0.229;0.158;0.206;0.37 -0.576;-0.749;0.382;-0.049;-0.164;0.859;0.091;0.572;0.218;0.393;0.698;-0.366;-0.348;-0.7;1.222;0.877;-0.403;-0.129;-0.908;-0.841;-0.676;-0.489;0.404;0.313;-0.465;-0.243;-0.456;0.474;0.866;0.42;1.347;-0.354;1.806;0.554;0.13;0.442;0.088;1.339;0.091;nan;nan 0.984;0.982;0.96;0.969;0.984;0.934;0.972;0.973;0.981;0.968;0.96;0.946;0.976;0.942;0.94;0.955;0.881;0.941;0.976;0.962;0.975;0.951;0.985;0.973;0.988;0.965;0.981;0.985;0.98;0.98;0.951;0.964;0.815;0.939;0.86;0.978;0.977;0.894;0.96;0.981;0.662 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.88;21.64;21.81;20.52;21.36;23.69;22.1;24.72;24.26;24.75;24.44;26.91;23.39;21.07;22.69;23.15;18.47;19.14;18.37;19.43;20.67;21.24;20.61;17.74;22.88;24.99;27.33;18.4;20.97;18.29;20.98;21.75;22.0;22.37;22.84;23.69;22.74;24.03;25.46;27.77;19.34;22.04;20.29;17.49;19.43;21.6;20.24;21.62;22.74;22.24;17.65;20.53;20.69;19.99;20.1;20.07;20.52;21.83;21.89;19.92;24.15;20.63;25.73;25.02;28.48;19.87;18.59;17.17;17.88;18.94;17.44;18.68;18.88;16.42;16.95;16.02;18.28;18.76;14.62;18.43;19.37;19.67;19.47;17.45;16.49;19.97;18.62;18.81;17.48;17.77;18.19;16.88;17.98;19.82;17.66;15.95;17.22;25.49;29.58;29.56;27.74;26.53;27.44;24.65;28.68;32.61;29.85;30.96;31.53;35.09;35.11;36.33;36.63;29.53;31.37;35.41;40.05;28.36;28.49;25.58;28.29;35.52;39.51;39.56;41.47;42.7;40.18;42.8;40.8;38.81;39.47;39.74;37.65;41.72;45.67;45.04;47.17;39.47;35.15;39.57;41.27;29.51;31.72;30.76;31.96;30.93;35.88;35.19;33.72;30.05;36.99;34.0;31.62;27.55;28.7;30.81;31.21;33.58;31.09;27.35;31.78;32.43;32.01;38.99;32.75;36.47;34.67;33.51;32.32;33.45;35.83;29.84;35.47;27.15;26.25;31.68;27.07;28.86;27.4;25.14;24.41;27.08;29.26;32.41;34.49;23.53;21.74;20.73;23.29;20.11;21.3;20.28;18.94;20.9;22.88;20.8;20.32;19.14;18.07;21.0;23.07;22.68;22.94;22.0;25.02;25.22;23.1;23.29;25.25;26.96;28.22;28.54;30.05;33.83;30.89;34.0;20.34;22.16;20.65;20.55;23.48;22.59;22.94;21.16;23.99;20.77;19.08;21.16;19.15;18.25;20.15;19.13;21.22;23.31;24.97;22.75;24.87;17.85;20.78;21.9;22.94;22.0;20.03;23.85;22.0;22.51;20.72;23.68;21.36;19.78;21.24;19.58;21.76;27.9;24.96;26.65;30.58;24.49;24.29;27.41;29.17;26.83;31.88;34.07;34.5;34.94;30.23;35.67;24.88;34.19;9.69;30.74;17.63;35.43;38.22;42.38;43.11;42.27;50.66;42.05;48.64;48.29;51.48;56.27;61.1;50.18;53.15;59.86;55.54;55.42;18.02;18.42;21.64;22.04;14.77;20.6;17.84;19.11;18.25;17.86;16.67;19.78;17.66;20.04;21.15;20.75;24.18;24.96;19.16;20.14;15.05;18.24;16.33;17.52;15.06;48.31;48.18;53.98;58.77;46.93;45.57;44.78;48.9;44.22;48.28;45.84;45.63;33.32;31.82;29.87;29.61;32.19;32.74;31.43;33.3;34.65;31.66;33.76;32.06;36.76;102.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;9;13;7;8;13;6;10;12;8;9;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;1;1 12;8;8;12;6;7;12;5;9;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;1 12;8;8;12;6;7;12;5;9;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_A:TYR.33-.;3WD6_A:ASN.34-.;3WD6_A:MET.35-.;3WD6_A:TYR.37-.;3WD6_A:CYS.38-.;3WD6_A:PRO.39-.;3WD6_A:TYR.40-.;3WD6_A:ALA.41-.;3WD6_A:GLN.42-.;3WD6_A:ARG.43-.;3WD6_A:THR.44-.;3WD6_A:ILE.60-.;3WD6_A:ASP.61-.;3WD6_A:LEU.62-.;3WD6_A:ILE.63-.;3WD6_A:ASP.64-.;3WD6_A:LYS.65-.;3WD6_A:LEU.69-.;3WD6_A:SER.73-.;3WD6_A:PHE.75-.;3WD6_A:ALA.76-.;3WD6_A:LYS.77-.;3WD6_A:VAL.78-.;3WD6_A:PRO.79-.;3WD6_A:ALA.80-.;3WD6_A:TYR.90-.;3WD6_A:GLU.91-.;3WD6_A:SER.92-.;3WD6_A:LEU.93-.;3WD6_A:VAL.94-.;3WD6_A:THR.95-.;3WD6_A:GLN.130-.;3WD6_A:PHE.133-.;3WD6_A:ILE.134-.;3WD6_A:LYS.138-.;3WD6_A:TRP.185-.;3WD6_A:ARG.188-.;3WD6_A:TYR.238-.;3WD6_A:TYR.246-.;3WD6_E:K..-.;3WD6_F:K..-. 0.0 0.0 0.0 0.0 0.0 False False J . 5.0 20.0 20.0 0.0 False 22.6;22.33;21.95;17.97;20.3;24.41;24.79;22.98;24.4;26.71;25.68;28.43;27.94;29.25;35.47;35.75;36.79;41.12;43.8;45.58 22.600000381469727;22.329999923706055;21.94999885559082;17.969999313354492;20.299999237060547;24.40999984741211;24.790000915527344;22.979999542236328;24.399999618530273;26.71000099182129;25.68000030517578;28.43000030517578;27.940000534057617;29.25;35.470001220703125;35.75;36.790000915527344;41.119998931884766;43.79999923706055;45.58000183105469 22.940000534057617;22.979999542236328;22.1200008392334;22.285000801086426;21.889999389648438;22.739999771118164;22.285000801086426;22.740001678466797;23.760000228881836;22.8799991607666;24.40999984741211;27.149999618530273;26.530000686645508;23.135000228881836;22.020000457763672;28.11500072479248;29.255000114440918;30.94499969482422;31.449999809265137;30.93000030517578 False 20.0 20.0 0.0 0.3374972343444824 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_J 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__1__1.A__1.E_1.F_1.J 3wd6 1 ion 29 10 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.E;1.F;1.J A;A;A 2;2;5 3wd6__1__1.J 1 J GSH SMALLMOLECULE cofactor 10 -33.17;20.173099999999998;-16.7451 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 10 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrophobic_contacts;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_77_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.Y;1.F;1.E A;A;A 7;2;2 1.A_65_56;1.A_77_68;1.A_43_34;1.A_92_83;1.A_93_84;1.A_40_31;1.A_91_82;1.A_78_69 1.A_35_26;1.A_37_28;1.A_38_29;1.A_39_30;1.A_40_31;1.A_41_32;1.A_43_34;1.A_62_53;1.A_63_54;1.A_65_56;1.A_75_66;1.A_76_67;1.A_77_68;1.A_78_69;1.A_79_70;1.A_90_81;1.A_91_82;1.A_92_83;1.A_93_84 15.0 2.4 12.0 1.9 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['69.89'] ['53.57'] ['3.99'] ['5.00'] ['44.61'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.02', '0.00', '0.02'] ['4.49', '-3.54', '5.28', '-2.61'] ['1.43', '1.49', '1.45', '1.76'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '1899', '34', '54'] ['115.83', '122.95', '114.19', '110.43'] ['1.73', '1.69', '1.12', '1.93'] ['0.03', '0.07', '1.89', '0.87'] ['2.30', '-2.75', '3.89', '2.91'] ['119.81', '118.31', '118.57', '116.05'] ['CB2', 'SG2', 'HSG'] ['2.21', '2.80', '0.97'] ['0.51', '0.54', '0.93'] ['74', '58', '0'] Fail GSH -1898793 83 3WD6__J__GSH 0.929 0.161 28.91 1.0 20.0 1.0 A 306.0 J 5.0 . True 0.12;0.109;0.177;0.15;0.124;0.203;0.158;0.184;0.192;0.213;0.195;0.144;0.138;0.125;0.239;0.225;0.166;0.16;0.092;0.108;0.107;0.159;0.184;0.168;0.12;0.139;0.152;0.181;0.221;0.185;0.235;0.15;0.266;0.199;0.209;0.172;0.19;0.229;0.158;0.206;0.37 -0.576;-0.749;0.382;-0.049;-0.164;0.859;0.091;0.572;0.218;0.393;0.698;-0.366;-0.348;-0.7;1.222;0.877;-0.403;-0.129;-0.908;-0.841;-0.676;-0.489;0.404;0.313;-0.465;-0.243;-0.456;0.474;0.866;0.42;1.347;-0.354;1.806;0.554;0.13;0.442;0.088;1.339;0.091;nan;nan 0.984;0.982;0.96;0.969;0.984;0.934;0.972;0.973;0.981;0.968;0.96;0.946;0.976;0.942;0.94;0.955;0.881;0.941;0.976;0.962;0.975;0.951;0.985;0.973;0.988;0.965;0.981;0.985;0.98;0.98;0.951;0.964;0.815;0.939;0.86;0.978;0.977;0.894;0.96;0.981;0.662 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.88;21.64;21.81;20.52;21.36;23.69;22.1;24.72;24.26;24.75;24.44;26.91;23.39;21.07;22.69;23.15;18.47;19.14;18.37;19.43;20.67;21.24;20.61;17.74;22.88;24.99;27.33;18.4;20.97;18.29;20.98;21.75;22.0;22.37;22.84;23.69;22.74;24.03;25.46;27.77;19.34;22.04;20.29;17.49;19.43;21.6;20.24;21.62;22.74;22.24;17.65;20.53;20.69;19.99;20.1;20.07;20.52;21.83;21.89;19.92;24.15;20.63;25.73;25.02;28.48;19.87;18.59;17.17;17.88;18.94;17.44;18.68;18.88;16.42;16.95;16.02;18.28;18.76;14.62;18.43;19.37;19.67;19.47;17.45;16.49;19.97;18.62;18.81;17.48;17.77;18.19;16.88;17.98;19.82;17.66;15.95;17.22;25.49;29.58;29.56;27.74;26.53;27.44;24.65;28.68;32.61;29.85;30.96;31.53;35.09;35.11;36.33;36.63;29.53;31.37;35.41;40.05;28.36;28.49;25.58;28.29;35.52;39.51;39.56;41.47;42.7;40.18;42.8;40.8;38.81;39.47;39.74;37.65;41.72;45.67;45.04;47.17;39.47;35.15;39.57;41.27;29.51;31.72;30.76;31.96;30.93;35.88;35.19;33.72;30.05;36.99;34.0;31.62;27.55;28.7;30.81;31.21;33.58;31.09;27.35;31.78;32.43;32.01;38.99;32.75;36.47;34.67;33.51;32.32;33.45;35.83;29.84;35.47;27.15;26.25;31.68;27.07;28.86;27.4;25.14;24.41;27.08;29.26;32.41;34.49;23.53;21.74;20.73;23.29;20.11;21.3;20.28;18.94;20.9;22.88;20.8;20.32;19.14;18.07;21.0;23.07;22.68;22.94;22.0;25.02;25.22;23.1;23.29;25.25;26.96;28.22;28.54;30.05;33.83;30.89;34.0;20.34;22.16;20.65;20.55;23.48;22.59;22.94;21.16;23.99;20.77;19.08;21.16;19.15;18.25;20.15;19.13;21.22;23.31;24.97;22.75;24.87;17.85;20.78;21.9;22.94;22.0;20.03;23.85;22.0;22.51;20.72;23.68;21.36;19.78;21.24;19.58;21.76;27.9;24.96;26.65;30.58;24.49;24.29;27.41;29.17;26.83;31.88;34.07;34.5;34.94;30.23;35.67;24.88;34.19;9.69;30.74;17.63;35.43;38.22;42.38;43.11;42.27;50.66;42.05;48.64;48.29;51.48;56.27;61.1;50.18;53.15;59.86;55.54;55.42;18.02;18.42;21.64;22.04;14.77;20.6;17.84;19.11;18.25;17.86;16.67;19.78;17.66;20.04;21.15;20.75;24.18;24.96;19.16;20.14;15.05;18.24;16.33;17.52;15.06;48.31;48.18;53.98;58.77;46.93;45.57;44.78;48.9;44.22;48.28;45.84;45.63;33.32;31.82;29.87;29.61;32.19;32.74;31.43;33.3;34.65;31.66;33.76;32.06;36.76;102.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;9;13;7;8;13;6;10;12;8;9;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;1;1 12;8;8;12;6;7;12;5;9;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;1 12;8;8;12;6;7;12;5;9;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_A:TYR.33-.;3WD6_A:ASN.34-.;3WD6_A:MET.35-.;3WD6_A:TYR.37-.;3WD6_A:CYS.38-.;3WD6_A:PRO.39-.;3WD6_A:TYR.40-.;3WD6_A:ALA.41-.;3WD6_A:GLN.42-.;3WD6_A:ARG.43-.;3WD6_A:THR.44-.;3WD6_A:ILE.60-.;3WD6_A:ASP.61-.;3WD6_A:LEU.62-.;3WD6_A:ILE.63-.;3WD6_A:ASP.64-.;3WD6_A:LYS.65-.;3WD6_A:LEU.69-.;3WD6_A:SER.73-.;3WD6_A:PHE.75-.;3WD6_A:ALA.76-.;3WD6_A:LYS.77-.;3WD6_A:VAL.78-.;3WD6_A:PRO.79-.;3WD6_A:ALA.80-.;3WD6_A:TYR.90-.;3WD6_A:GLU.91-.;3WD6_A:SER.92-.;3WD6_A:LEU.93-.;3WD6_A:VAL.94-.;3WD6_A:THR.95-.;3WD6_A:GLN.130-.;3WD6_A:PHE.133-.;3WD6_A:ILE.134-.;3WD6_A:LYS.138-.;3WD6_A:TRP.185-.;3WD6_A:ARG.188-.;3WD6_A:TYR.238-.;3WD6_A:TYR.246-.;3WD6_E:K..-.;3WD6_F:K..-. 0.0 0.0 0.0 0.0 0.0 False False J . 5.0 20.0 20.0 0.0 False 22.6;22.33;21.95;17.97;20.3;24.41;24.79;22.98;24.4;26.71;25.68;28.43;27.94;29.25;35.47;35.75;36.79;41.12;43.8;45.58 22.600000381469727;22.329999923706055;21.94999885559082;17.969999313354492;20.299999237060547;24.40999984741211;24.790000915527344;22.979999542236328;24.399999618530273;26.71000099182129;25.68000030517578;28.43000030517578;27.940000534057617;29.25;35.470001220703125;35.75;36.790000915527344;41.119998931884766;43.79999923706055;45.58000183105469 22.940000534057617;22.979999542236328;22.1200008392334;22.285000801086426;21.889999389648438;22.739999771118164;22.285000801086426;22.740001678466797;23.760000228881836;22.8799991607666;24.40999984741211;27.149999618530273;26.530000686645508;23.135000228881836;22.020000457763672;28.11500072479248;29.255000114440918;30.94499969482422;31.449999809265137;30.93000030517578 False 20.0 20.0 0.0 0.3374972343444824 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_J 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__5__1.A__1.E_1.F_1.J 3wd6 5 ion 30 10 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A;2.D A;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.E;1.F;1.J A;A;A 2;2;5 3wd6__5__1.J 1 J GSH SMALLMOLECULE cofactor 10 -33.17;20.173099999999998;-16.7451 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 10 1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_40_type:hydrophobic_contacts;1.A_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_77_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A;2.D A;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.Y;1.F;1.E A;A;A 7;2;2 1.A_65_56;1.A_77_68;1.A_43_34;1.A_92_83;1.A_93_84;1.A_40_31;1.A_91_82;1.A_78_69 1.A_35_26;1.A_37_28;1.A_38_29;1.A_39_30;1.A_40_31;1.A_41_32;1.A_43_34;1.A_62_53;1.A_63_54;1.A_65_56;1.A_75_66;1.A_76_67;1.A_77_68;1.A_78_69;1.A_79_70;1.A_90_81;1.A_91_82;1.A_92_83;1.A_93_84;2.D_124_115 15.0 2.4 12.0 1.9 15.0 ['C1,CA1,CB1,CG1'] ['40'] ['69.89'] ['53.57'] ['3.99'] ['5.00'] ['44.61'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.02', '0.00', '0.02'] ['4.49', '-3.54', '5.28', '-2.61'] ['1.43', '1.49', '1.45', '1.76'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['471', '1899', '34', '54'] ['115.83', '122.95', '114.19', '110.43'] ['1.73', '1.69', '1.12', '1.93'] ['0.03', '0.07', '1.89', '0.87'] ['2.30', '-2.75', '3.89', '2.91'] ['119.81', '118.31', '118.57', '116.05'] ['CB2', 'SG2', 'HSG'] ['2.21', '2.80', '0.97'] ['0.51', '0.54', '0.93'] ['74', '58', '0'] Fail GSH -1898795 85 3WD6__N__GSH 0.883 0.185 31.5 1.0 20.0 1.0 B 304.0 N 5.0 . True 0.108;0.105;0.152;0.132;0.193;0.173;0.185;0.156;0.199;0.174;0.135;0.107;0.185;0.135;0.121;0.118;0.084;0.132;0.134;0.164;0.187;0.151;0.132;0.16;0.197;0.246;0.197;0.183;0.154;0.212;0.219;0.231;0.166;0.154;0.191;0.137;0.171;0.233 -0.764;-0.794;-0.014;-0.006;0.703;0.355;0.588;-0.272;0.207;0.357;-0.517;-0.993;0.319;-0.787;-0.765;-0.505;-1.243;-0.271;-0.799;0.069;0.609;0.037;-0.366;-0.357;0.722;1.274;0.621;0.503;-0.299;0.901;0.888;0.403;0.33;-0.39;0.671;-0.278;-0.22;nan 0.978;0.97;0.966;0.978;0.972;0.973;0.985;0.974;0.977;0.973;0.969;0.981;0.967;0.902;0.95;0.96;0.97;0.971;0.965;0.987;0.977;0.986;0.979;0.972;0.979;0.97;0.98;0.97;0.968;0.866;0.934;0.832;0.969;0.969;0.787;0.93;0.949;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.06;22.43;22.75;22.37;21.95;22.51;21.56;19.38;23.47;24.78;21.79;19.61;21.02;25.04;28.15;18.65;21.69;20.77;22.43;23.24;23.42;22.31;23.52;23.59;24.97;23.81;25.28;25.88;18.91;21.09;20.18;21.19;20.74;22.15;20.58;17.51;19.84;19.75;19.67;18.53;19.59;20.24;19.23;19.03;18.41;21.03;20.38;18.89;20.51;21.11;18.06;22.51;26.76;17.58;20.74;18.68;17.82;20.08;18.16;21.16;19.49;21.01;17.53;17.55;19.73;19.77;17.58;14.72;19.75;19.92;19.49;18.27;16.29;18.41;19.18;19.44;22.16;16.79;19.31;19.07;19.39;18.8;18.6;17.03;13.93;25.71;26.5;28.56;26.88;26.8;24.86;29.09;26.74;31.72;33.41;35.69;31.6;33.44;35.43;32.78;29.6;35.87;38.57;36.8;40.88;43.07;43.74;44.5;38.93;33.86;36.8;38.24;39.77;33.8;32.99;28.93;31.79;32.9;29.62;32.0;32.32;31.37;32.68;29.04;31.27;28.74;32.51;29.55;30.7;30.53;28.3;30.25;33.4;33.05;32.45;30.2;32.51;36.56;35.26;33.32;35.76;32.76;34.28;31.79;34.38;33.37;32.97;29.08;29.57;28.15;26.09;24.17;25.91;28.04;29.11;29.26;26.66;24.5;22.68;20.53;24.64;21.96;23.35;23.79;20.3;20.75;19.86;21.2;19.62;18.34;20.81;20.76;20.84;19.27;21.29;21.49;25.1;25.93;23.61;21.25;24.6;28.83;30.66;28.83;29.84;30.67;31.58;35.58;24.68;23.16;23.79;23.2;23.53;28.33;30.16;28.76;30.88;20.77;21.59;21.24;21.04;20.44;23.63;19.47;21.4;24.45;24.6;22.75;22.35;20.89;17.94;23.06;22.67;22.92;23.06;22.04;21.85;23.99;19.29;23.35;22.61;23.35;22.21;17.09;21.28;24.85;25.07;28.87;28.25;24.56;22.02;23.99;23.89;19.8;30.18;30.2;35.96;32.05;28.64;30.61;22.03;28.51;11.29;27.7;25.65;34.2;35.13;41.76;43.25;40.25;43.92;39.71;48.81;48.04;53.05;58.68;61.45;55.49;52.95;54.49;57.12;54.06;19.31;19.85;21.53;19.49;16.63;21.01;20.93;21.67;20.05;20.93;19.2;20.11;21.4;20.66;19.09;24.43;25.16;22.87;19.9;21.56;20.76;17.12;20.41;17.22;20.66;48.13;51.95;52.96;55.04;51.4;49.25;49.05;46.24;52.97;45.51;52.51;46.03;33.81;31.02;30.66;29.82;26.4;30.36;27.23;32.93;30.32;30.05;34.75;36.65;31.63;31.55;34.61;35.47;29.47;30.56;37.68;31.65;38.27;21.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;7;8;13;6;10;12;8;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;10;1 8;8;12;6;7;12;5;9;11;7;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;9;1 8;8;12;6;7;12;5;9;11;7;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_B:ASN.34-.;3WD6_B:MET.35-.;3WD6_B:TYR.37-.;3WD6_B:CYS.38-.;3WD6_B:PRO.39-.;3WD6_B:TYR.40-.;3WD6_B:ALA.41-.;3WD6_B:GLN.42-.;3WD6_B:ARG.43-.;3WD6_B:THR.44-.;3WD6_B:ILE.60-.;3WD6_B:LEU.62-.;3WD6_B:ILE.63-.;3WD6_B:LYS.65-.;3WD6_B:LEU.69-.;3WD6_B:SER.73-.;3WD6_B:PHE.75-.;3WD6_B:ALA.76-.;3WD6_B:LYS.77-.;3WD6_B:VAL.78-.;3WD6_B:PRO.79-.;3WD6_B:ALA.80-.;3WD6_B:TYR.90-.;3WD6_B:GLU.91-.;3WD6_B:SER.92-.;3WD6_B:LEU.93-.;3WD6_B:VAL.94-.;3WD6_B:THR.95-.;3WD6_B:GLN.130-.;3WD6_B:PHE.133-.;3WD6_B:ILE.134-.;3WD6_B:LYS.138-.;3WD6_B:TRP.185-.;3WD6_B:ARG.188-.;3WD6_B:TYR.238-.;3WD6_B:TYR.246-.;3WD6_C:GLU.124-.;3WD6_L:K..-. 0.0 0.0 0.0 0.0 0.0 False False N . 5.0 20.0 20.0 0.0 False 23.04;26.74;23.58;22.13;20.61;22.82;27.17;26.96;30.03;28.46;31.16;33.36;30.63;31.66;32.23;37.21;35.91;46.49;48.52;51.38 23.040000915527344;26.740001678466797;23.579999923706055;22.130001068115234;20.610000610351562;22.81999969482422;27.170000076293945;26.959999084472656;30.030000686645508;28.459999084472656;31.15999984741211;33.36000061035156;30.630001068115234;31.65999984741211;32.22999954223633;37.209999084472656;35.90999984741211;46.4900016784668;48.52000045776367;51.380001068115234 23.790000915527344;23.790000915527344;22.71500015258789;22.75;22.15499973297119;23.71000099182129;23.18000030517578;22.980000495910645;24.5;22.81999969482422;23.6850004196167;28.040000915527344;28.040000915527344;23.295000076293945;22.030000686645508;29.56999969482422;30.415000915527344;32.010000228881836;32.45000076293945;32.970001220703125 False 20.0 20.0 0.0 0.3324840068817138 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_N 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__2__1.B__1.L_1.N 3wd6 2 ion 25 11 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.L;1.N B;B 2;5 3wd6__2__1.N 1 N GSH SMALLMOLECULE cofactor 10 -71.01055;26.277499999999996;14.215149999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 11 1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_40_type:hydrophobic_contacts;1.B_40_type:hydrophobic_contacts;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.L;1.Z B;B 2;7 1.B_65_55;1.B_43_33;1.B_92_82;1.B_93_83;1.B_40_30;1.B_91_81;1.B_78_68 1.B_35_25;1.B_37_27;1.B_38_28;1.B_39_29;1.B_40_30;1.B_41_31;1.B_43_33;1.B_62_52;1.B_65_55;1.B_76_66;1.B_77_67;1.B_78_68;1.B_79_69;1.B_90_80;1.B_91_81;1.B_92_82;1.B_93_83 15.0 2.34 12.0 1.87 15.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['4.48', '-3.11', '5.31', '-2.25'] ['1.43', '1.49', '1.45', '1.76'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['372', '471', '1899', '34'] ['113.04', '115.83', '122.95', '114.19'] ['2.23', '1.73', '1.69', '1.12'] ['0.02', '0.02', '0.02', '1.69'] ['2.21', '2.82', '-3.00', '3.72'] ['117.97', '120.73', '117.89', '118.38'] ['CB2', 'HSG'] ['2.15', '0.95'] ['0.58', '0.89'] ['44', '1'] Fail GSH -1898797 87 3WD6__T__GSH 0.895 0.228 35.17 1.0 20.0 1.0 C 306.0 T 5.0 . True 0.136;0.134;0.172;0.196;0.144;0.22;0.227;0.28;0.231;0.202;0.158;0.148;0.165;0.174;0.128;0.144;0.129;0.138;0.118;0.126;0.162;0.203;0.157;0.135;0.155;0.196;0.263;0.276;0.169;0.192;0.164;0.286;0.316;0.152;0.206;0.35;0.196;0.282;0.337 -0.655;-0.33;0.301;0.759;0.232;1.125;1.304;2.128;0.631;0.812;-0.132;-0.207;-0.047;0.135;-0.489;-0.675;-0.635;-0.194;-0.673;-0.368;-0.452;0.722;0.141;-0.222;0.039;0.091;1.747;1.763;0.152;0.649;-0.163;2.008;1.456;0.067;0.3;3.466;0.759;nan;nan 0.952;0.965;0.93;0.932;0.953;0.934;0.949;0.979;0.958;0.966;0.943;0.927;0.928;0.934;0.966;0.96;0.963;0.936;0.973;0.97;0.953;0.964;0.961;0.979;0.948;0.97;0.963;0.976;0.97;0.968;0.931;0.864;0.825;0.927;0.91;0.906;0.903;0.963;0.636 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.63;21.6;23.2;20.69;23.27;23.4;30.93;34.47;31.12;39.03;34.9;36.09;35.2;34.66;37.8;37.95;36.74;40.57;37.37;42.13;38.93;41.05;46.59;49.61;42.18;45.75;54.11;48.31;49.83;49.45;51.09;50.09;47.84;55.56;60.13;61.8;60.61;63.01;63.7;69.41;69.52;49.76;44.19;39.67;40.95;44.11;37.03;38.82;43.43;40.78;38.17;43.39;43.61;41.95;39.61;38.94;35.54;33.16;30.59;31.63;30.3;31.81;28.44;32.38;32.11;32.41;35.34;33.62;36.37;34.0;35.08;37.36;36.41;34.61;35.95;36.12;36.21;33.92;31.62;29.92;29.99;29.84;36.6;36.5;39.66;37.86;35.23;36.83;36.43;38.01;40.12;41.13;42.39;39.01;32.74;33.8;32.47;40.22;43.11;43.09;42.43;45.79;50.28;46.66;54.08;43.99;44.18;44.38;44.51;44.08;37.41;37.42;39.51;48.89;46.29;48.02;47.05;50.91;53.21;48.01;52.9;47.5;46.76;44.87;41.62;46.37;45.86;45.03;46.71;44.57;41.88;39.52;38.93;41.41;40.45;40.53;39.14;34.78;36.73;36.5;35.04;31.05;33.79;33.61;31.4;32.49;29.23;27.94;28.72;29.22;27.89;28.78;28.55;30.22;29.26;28.14;29.95;30.62;31.53;30.29;30.83;28.36;26.39;33.5;31.91;32.85;33.57;26.76;28.03;29.29;31.75;26.92;26.36;30.83;33.38;30.56;31.08;28.16;28.4;27.14;28.72;31.82;31.59;33.32;27.27;28.54;31.13;30.4;26.72;29.35;26.89;31.47;30.5;36.21;38.42;30.58;29.17;29.39;30.01;30.59;25.48;27.54;29.02;28.38;26.43;26.26;29.25;27.08;28.14;28.54;28.77;27.64;28.46;26.58;30.16;31.33;30.49;28.47;27.6;28.2;28.59;28.54;25.16;24.79;29.33;27.68;28.25;28.11;28.49;28.65;27.09;25.96;27.65;27.99;26.84;24.91;21.9;22.33;25.9;30.31;28.3;29.49;31.51;26.85;30.1;49.54;51.65;53.06;56.69;47.06;45.96;48.08;49.75;44.76;67.79;72.77;72.18;76.19;73.28;74.86;68.82;71.39;80.01;81.6;81.7;84.85;82.95;83.28;85.19;83.7;75.0;48.79;52.98;52.91;50.74;50.07;49.25;47.02;48.22;46.57;45.69;45.21;40.12;43.19;38.14;55.81;60.27;61.55;65.21;57.17;55.17;53.93;50.03;47.09;44.42;45.71;85.36;87.37;88.38;87.71;87.86;88.31;85.59;88.04;82.92;86.38;85.41;85.48;65.42;65.15;65.39;66.1;63.27;59.61;60.9;55.84;59.68;56.61;55.23;54.28;56.94;100.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;9;13;7;8;13;6;12;8;9;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;9;10;15;12;13;13;1;1 9;12;8;12;6;7;12;5;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;8;9;14;11;12;12;1;1 9;12;8;12;6;7;12;5;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;8;9;14;11;12;12;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_B:GLU.124-.;3WD6_C:TYR.33-.;3WD6_C:MET.35-.;3WD6_C:TYR.37-.;3WD6_C:CYS.38-.;3WD6_C:PRO.39-.;3WD6_C:TYR.40-.;3WD6_C:ALA.41-.;3WD6_C:ARG.43-.;3WD6_C:THR.44-.;3WD6_C:ILE.60-.;3WD6_C:ASP.61-.;3WD6_C:LEU.62-.;3WD6_C:ILE.63-.;3WD6_C:ASP.64-.;3WD6_C:LYS.65-.;3WD6_C:LEU.69-.;3WD6_C:SER.73-.;3WD6_C:PHE.75-.;3WD6_C:ALA.76-.;3WD6_C:LYS.77-.;3WD6_C:VAL.78-.;3WD6_C:PRO.79-.;3WD6_C:ALA.80-.;3WD6_C:TYR.90-.;3WD6_C:GLU.91-.;3WD6_C:SER.92-.;3WD6_C:LEU.93-.;3WD6_C:VAL.94-.;3WD6_C:THR.95-.;3WD6_C:GLN.130-.;3WD6_C:ILE.134-.;3WD6_C:LYS.138-.;3WD6_C:TRP.185-.;3WD6_C:ARG.188-.;3WD6_C:TYR.238-.;3WD6_C:TYR.246-.;3WD6_P:K..-.;3WD6_Q:K..-. 0.0 0.0 0.0 0.0 0.0 False False T . 5.0 20.0 20.0 0.0 False 32.11;28.02;29.9;29.69;30.97;29.63;32.86;30.59;35.75;32.36;33.13;31.59;32.5;35.26;42.49;32.95;36.78;47.29;47.05;52.5 32.1099967956543;28.020000457763672;29.899999618530273;29.690000534057617;30.969999313354492;29.630001068115234;32.86000061035156;30.59000015258789;35.75;32.36000061035156;33.12999725341797;31.59000015258789;32.5;35.26000213623047;42.4900016784668;32.95000076293945;36.78000259399414;47.290000915527344;47.04999923706055;52.5 29.925000190734863;30.0;30.130000114440918;30.05500030517578;30.05500030517578;30.59000015258789;31.460000038146973;31.81999969482422;32.1099967956543;32.40999984741211;32.90500068664551;32.849998474121094;32.85499954223633;35.540000915527344;37.42000198364258;33.12999725341797;33.03999900817871;35.75;37.40999984741211;37.415000915527344 False 20.0 20.0 0.0 0.3350875377655029 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_T 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__3__1.C__1.P_1.T 3wd6 3 ion 26 11 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.P;1.T C;C 2;5 3wd6__3__1.T 1 T GSH SMALLMOLECULE cofactor 11 -67.86439999999999;13.029899999999998;32.3026 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 19 11 1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_40_type:hydrophobic_contacts;1.C_40_type:hydrophobic_contacts;1.C_77_type:hydrophobic_contacts;1.C_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.C C 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.AA;1.P C;C 7;2 1.C_65_55;1.C_77_67;1.C_43_33;1.C_92_82;1.C_93_83;1.C_40_30;1.C_91_81;1.C_78_68 1.C_35_25;1.C_37_27;1.C_38_28;1.C_39_29;1.C_40_30;1.C_41_31;1.C_43_33;1.C_62_52;1.C_63_53;1.C_65_55;1.C_75_65;1.C_76_66;1.C_77_67;1.C_78_68;1.C_79_69;1.C_90_80;1.C_91_81;1.C_92_82;1.C_93_83 15.0 2.38 12.0 1.68 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['60.96', '37.54'] ['25.75', '14.34'] ['3.00', '0.78'] ['0.54', '3.45'] ['143.91', '-133.69'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.02'] ['4.99', '-3.31', '4.67', '-2.76'] ['1.44', '1.49', '1.43', '1.75'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['471', '34', '302'] ['115.83', '114.19', '122.34'] ['1.73', '1.12', '1.44'] ['0.09', '1.67', '0.11'] ['2.89', '3.70', '-2.24'] ['120.84', '118.35', '119.11'] ['SG2', 'O31'] ['2.97', '2.23'] ['0.44', '0.64'] ['125', '26'] Fail GSH -1898799 89 3WD6__N__GSH 0.883 0.185 31.5 1.0 20.0 1.0 B 304.0 N 5.0 . True 0.108;0.105;0.152;0.132;0.193;0.173;0.185;0.156;0.199;0.174;0.135;0.107;0.185;0.135;0.121;0.118;0.084;0.132;0.134;0.164;0.187;0.151;0.132;0.16;0.197;0.246;0.197;0.183;0.154;0.212;0.219;0.231;0.166;0.154;0.191;0.137;0.171;0.233 -0.764;-0.794;-0.014;-0.006;0.703;0.355;0.588;-0.272;0.207;0.357;-0.517;-0.993;0.319;-0.787;-0.765;-0.505;-1.243;-0.271;-0.799;0.069;0.609;0.037;-0.366;-0.357;0.722;1.274;0.621;0.503;-0.299;0.901;0.888;0.403;0.33;-0.39;0.671;-0.278;-0.22;nan 0.978;0.97;0.966;0.978;0.972;0.973;0.985;0.974;0.977;0.973;0.969;0.981;0.967;0.902;0.95;0.96;0.97;0.971;0.965;0.987;0.977;0.986;0.979;0.972;0.979;0.97;0.98;0.97;0.968;0.866;0.934;0.832;0.969;0.969;0.787;0.93;0.949;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.06;22.43;22.75;22.37;21.95;22.51;21.56;19.38;23.47;24.78;21.79;19.61;21.02;25.04;28.15;18.65;21.69;20.77;22.43;23.24;23.42;22.31;23.52;23.59;24.97;23.81;25.28;25.88;18.91;21.09;20.18;21.19;20.74;22.15;20.58;17.51;19.84;19.75;19.67;18.53;19.59;20.24;19.23;19.03;18.41;21.03;20.38;18.89;20.51;21.11;18.06;22.51;26.76;17.58;20.74;18.68;17.82;20.08;18.16;21.16;19.49;21.01;17.53;17.55;19.73;19.77;17.58;14.72;19.75;19.92;19.49;18.27;16.29;18.41;19.18;19.44;22.16;16.79;19.31;19.07;19.39;18.8;18.6;17.03;13.93;25.71;26.5;28.56;26.88;26.8;24.86;29.09;26.74;31.72;33.41;35.69;31.6;33.44;35.43;32.78;29.6;35.87;38.57;36.8;40.88;43.07;43.74;44.5;38.93;33.86;36.8;38.24;39.77;33.8;32.99;28.93;31.79;32.9;29.62;32.0;32.32;31.37;32.68;29.04;31.27;28.74;32.51;29.55;30.7;30.53;28.3;30.25;33.4;33.05;32.45;30.2;32.51;36.56;35.26;33.32;35.76;32.76;34.28;31.79;34.38;33.37;32.97;29.08;29.57;28.15;26.09;24.17;25.91;28.04;29.11;29.26;26.66;24.5;22.68;20.53;24.64;21.96;23.35;23.79;20.3;20.75;19.86;21.2;19.62;18.34;20.81;20.76;20.84;19.27;21.29;21.49;25.1;25.93;23.61;21.25;24.6;28.83;30.66;28.83;29.84;30.67;31.58;35.58;24.68;23.16;23.79;23.2;23.53;28.33;30.16;28.76;30.88;20.77;21.59;21.24;21.04;20.44;23.63;19.47;21.4;24.45;24.6;22.75;22.35;20.89;17.94;23.06;22.67;22.92;23.06;22.04;21.85;23.99;19.29;23.35;22.61;23.35;22.21;17.09;21.28;24.85;25.07;28.87;28.25;24.56;22.02;23.99;23.89;19.8;30.18;30.2;35.96;32.05;28.64;30.61;22.03;28.51;11.29;27.7;25.65;34.2;35.13;41.76;43.25;40.25;43.92;39.71;48.81;48.04;53.05;58.68;61.45;55.49;52.95;54.49;57.12;54.06;19.31;19.85;21.53;19.49;16.63;21.01;20.93;21.67;20.05;20.93;19.2;20.11;21.4;20.66;19.09;24.43;25.16;22.87;19.9;21.56;20.76;17.12;20.41;17.22;20.66;48.13;51.95;52.96;55.04;51.4;49.25;49.05;46.24;52.97;45.51;52.51;46.03;33.81;31.02;30.66;29.82;26.4;30.36;27.23;32.93;30.32;30.05;34.75;36.65;31.63;31.55;34.61;35.47;29.47;30.56;37.68;31.65;38.27;21.09 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;13;7;8;13;6;10;12;8;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;10;1 8;8;12;6;7;12;5;9;11;7;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;9;1 8;8;12;6;7;12;5;9;11;7;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;9;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_B:ASN.34-.;3WD6_B:MET.35-.;3WD6_B:TYR.37-.;3WD6_B:CYS.38-.;3WD6_B:PRO.39-.;3WD6_B:TYR.40-.;3WD6_B:ALA.41-.;3WD6_B:GLN.42-.;3WD6_B:ARG.43-.;3WD6_B:THR.44-.;3WD6_B:ILE.60-.;3WD6_B:LEU.62-.;3WD6_B:ILE.63-.;3WD6_B:LYS.65-.;3WD6_B:LEU.69-.;3WD6_B:SER.73-.;3WD6_B:PHE.75-.;3WD6_B:ALA.76-.;3WD6_B:LYS.77-.;3WD6_B:VAL.78-.;3WD6_B:PRO.79-.;3WD6_B:ALA.80-.;3WD6_B:TYR.90-.;3WD6_B:GLU.91-.;3WD6_B:SER.92-.;3WD6_B:LEU.93-.;3WD6_B:VAL.94-.;3WD6_B:THR.95-.;3WD6_B:GLN.130-.;3WD6_B:PHE.133-.;3WD6_B:ILE.134-.;3WD6_B:LYS.138-.;3WD6_B:TRP.185-.;3WD6_B:ARG.188-.;3WD6_B:TYR.238-.;3WD6_B:TYR.246-.;3WD6_C:GLU.124-.;3WD6_L:K..-. 0.0 0.0 0.0 0.0 0.0 False False N . 5.0 20.0 20.0 0.0 False 23.04;26.74;23.58;22.13;20.61;22.82;27.17;26.96;30.03;28.46;31.16;33.36;30.63;31.66;32.23;37.21;35.91;46.49;48.52;51.38 23.040000915527344;26.740001678466797;23.579999923706055;22.130001068115234;20.610000610351562;22.81999969482422;27.170000076293945;26.959999084472656;30.030000686645508;28.459999084472656;31.15999984741211;33.36000061035156;30.630001068115234;31.65999984741211;32.22999954223633;37.209999084472656;35.90999984741211;46.4900016784668;48.52000045776367;51.380001068115234 23.790000915527344;23.790000915527344;22.71500015258789;22.75;22.15499973297119;23.71000099182129;23.18000030517578;22.980000495910645;24.5;22.81999969482422;23.6850004196167;28.040000915527344;28.040000915527344;23.295000076293945;22.030000686645508;29.56999969482422;30.415000915527344;32.010000228881836;32.45000076293945;32.970001220703125 False 20.0 20.0 0.0 0.3324840068817138 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_N 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__6__1.B__1.L_1.N 3wd6 6 ion 26 11 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.L;1.N B;B 2;5 3wd6__6__1.N 1 N GSH SMALLMOLECULE cofactor 10 -71.01055;26.277499999999996;14.215149999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)/C=C/[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 18 11 1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_40_type:hydrophobic_contacts;1.B_40_type:hydrophobic_contacts;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.L;1.Z B;B 2;7 1.B_65_55;1.B_43_33;1.B_92_82;1.B_93_83;1.B_40_30;1.B_91_81;1.B_78_68 1.B_35_25;1.B_37_27;1.B_38_28;1.B_39_29;1.B_40_30;1.B_41_31;1.B_43_33;1.B_62_52;1.B_65_55;1.B_76_66;1.B_77_67;1.B_78_68;1.B_79_69;1.B_90_80;1.B_91_81;1.B_92_82;1.B_93_83;1.C_124_114 15.0 2.34 12.0 1.87 15.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.01'] ['4.48', '-3.11', '5.31', '-2.25'] ['1.43', '1.49', '1.45', '1.76'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,CB2,SG2'] ['372', '471', '1899', '34'] ['113.04', '115.83', '122.95', '114.19'] ['2.23', '1.73', '1.69', '1.12'] ['0.02', '0.02', '0.02', '1.69'] ['2.21', '2.82', '-3.00', '3.72'] ['117.97', '120.73', '117.89', '118.38'] ['CB2', 'HSG'] ['2.15', '0.95'] ['0.58', '0.89'] ['44', '1'] Fail GSH -1898801 91 3WD6__T__GSH 0.895 0.228 35.17 1.0 20.0 1.0 C 306.0 T 5.0 . True 0.136;0.134;0.172;0.196;0.144;0.22;0.227;0.28;0.231;0.202;0.158;0.148;0.165;0.174;0.128;0.144;0.129;0.138;0.118;0.126;0.162;0.203;0.157;0.135;0.155;0.196;0.263;0.276;0.169;0.192;0.164;0.286;0.316;0.152;0.206;0.35;0.196;0.282;0.337 -0.655;-0.33;0.301;0.759;0.232;1.125;1.304;2.128;0.631;0.812;-0.132;-0.207;-0.047;0.135;-0.489;-0.675;-0.635;-0.194;-0.673;-0.368;-0.452;0.722;0.141;-0.222;0.039;0.091;1.747;1.763;0.152;0.649;-0.163;2.008;1.456;0.067;0.3;3.466;0.759;nan;nan 0.952;0.965;0.93;0.932;0.953;0.934;0.949;0.979;0.958;0.966;0.943;0.927;0.928;0.934;0.966;0.96;0.963;0.936;0.973;0.97;0.953;0.964;0.961;0.979;0.948;0.97;0.963;0.976;0.97;0.968;0.931;0.864;0.825;0.927;0.91;0.906;0.903;0.963;0.636 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.63;21.6;23.2;20.69;23.27;23.4;30.93;34.47;31.12;39.03;34.9;36.09;35.2;34.66;37.8;37.95;36.74;40.57;37.37;42.13;38.93;41.05;46.59;49.61;42.18;45.75;54.11;48.31;49.83;49.45;51.09;50.09;47.84;55.56;60.13;61.8;60.61;63.01;63.7;69.41;69.52;49.76;44.19;39.67;40.95;44.11;37.03;38.82;43.43;40.78;38.17;43.39;43.61;41.95;39.61;38.94;35.54;33.16;30.59;31.63;30.3;31.81;28.44;32.38;32.11;32.41;35.34;33.62;36.37;34.0;35.08;37.36;36.41;34.61;35.95;36.12;36.21;33.92;31.62;29.92;29.99;29.84;36.6;36.5;39.66;37.86;35.23;36.83;36.43;38.01;40.12;41.13;42.39;39.01;32.74;33.8;32.47;40.22;43.11;43.09;42.43;45.79;50.28;46.66;54.08;43.99;44.18;44.38;44.51;44.08;37.41;37.42;39.51;48.89;46.29;48.02;47.05;50.91;53.21;48.01;52.9;47.5;46.76;44.87;41.62;46.37;45.86;45.03;46.71;44.57;41.88;39.52;38.93;41.41;40.45;40.53;39.14;34.78;36.73;36.5;35.04;31.05;33.79;33.61;31.4;32.49;29.23;27.94;28.72;29.22;27.89;28.78;28.55;30.22;29.26;28.14;29.95;30.62;31.53;30.29;30.83;28.36;26.39;33.5;31.91;32.85;33.57;26.76;28.03;29.29;31.75;26.92;26.36;30.83;33.38;30.56;31.08;28.16;28.4;27.14;28.72;31.82;31.59;33.32;27.27;28.54;31.13;30.4;26.72;29.35;26.89;31.47;30.5;36.21;38.42;30.58;29.17;29.39;30.01;30.59;25.48;27.54;29.02;28.38;26.43;26.26;29.25;27.08;28.14;28.54;28.77;27.64;28.46;26.58;30.16;31.33;30.49;28.47;27.6;28.2;28.59;28.54;25.16;24.79;29.33;27.68;28.25;28.11;28.49;28.65;27.09;25.96;27.65;27.99;26.84;24.91;21.9;22.33;25.9;30.31;28.3;29.49;31.51;26.85;30.1;49.54;51.65;53.06;56.69;47.06;45.96;48.08;49.75;44.76;67.79;72.77;72.18;76.19;73.28;74.86;68.82;71.39;80.01;81.6;81.7;84.85;82.95;83.28;85.19;83.7;75.0;48.79;52.98;52.91;50.74;50.07;49.25;47.02;48.22;46.57;45.69;45.21;40.12;43.19;38.14;55.81;60.27;61.55;65.21;57.17;55.17;53.93;50.03;47.09;44.42;45.71;85.36;87.37;88.38;87.71;87.86;88.31;85.59;88.04;82.92;86.38;85.41;85.48;65.42;65.15;65.39;66.1;63.27;59.61;60.9;55.84;59.68;56.61;55.23;54.28;56.94;100.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;9;13;7;8;13;6;12;8;9;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;9;10;15;12;13;13;1;1 9;12;8;12;6;7;12;5;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;8;9;14;11;12;12;1;1 9;12;8;12;6;7;12;5;11;7;8;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;8;9;14;11;12;12;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_B:GLU.124-.;3WD6_C:TYR.33-.;3WD6_C:MET.35-.;3WD6_C:TYR.37-.;3WD6_C:CYS.38-.;3WD6_C:PRO.39-.;3WD6_C:TYR.40-.;3WD6_C:ALA.41-.;3WD6_C:ARG.43-.;3WD6_C:THR.44-.;3WD6_C:ILE.60-.;3WD6_C:ASP.61-.;3WD6_C:LEU.62-.;3WD6_C:ILE.63-.;3WD6_C:ASP.64-.;3WD6_C:LYS.65-.;3WD6_C:LEU.69-.;3WD6_C:SER.73-.;3WD6_C:PHE.75-.;3WD6_C:ALA.76-.;3WD6_C:LYS.77-.;3WD6_C:VAL.78-.;3WD6_C:PRO.79-.;3WD6_C:ALA.80-.;3WD6_C:TYR.90-.;3WD6_C:GLU.91-.;3WD6_C:SER.92-.;3WD6_C:LEU.93-.;3WD6_C:VAL.94-.;3WD6_C:THR.95-.;3WD6_C:GLN.130-.;3WD6_C:ILE.134-.;3WD6_C:LYS.138-.;3WD6_C:TRP.185-.;3WD6_C:ARG.188-.;3WD6_C:TYR.238-.;3WD6_C:TYR.246-.;3WD6_P:K..-.;3WD6_Q:K..-. 0.0 0.0 0.0 0.0 0.0 False False T . 5.0 20.0 20.0 0.0 False 32.11;28.02;29.9;29.69;30.97;29.63;32.86;30.59;35.75;32.36;33.13;31.59;32.5;35.26;42.49;32.95;36.78;47.29;47.05;52.5 32.1099967956543;28.020000457763672;29.899999618530273;29.690000534057617;30.969999313354492;29.630001068115234;32.86000061035156;30.59000015258789;35.75;32.36000061035156;33.12999725341797;31.59000015258789;32.5;35.26000213623047;42.4900016784668;32.95000076293945;36.78000259399414;47.290000915527344;47.04999923706055;52.5 29.925000190734863;30.0;30.130000114440918;30.05500030517578;30.05500030517578;30.59000015258789;31.460000038146973;31.81999969482422;32.1099967956543;32.40999984741211;32.90500068664551;32.849998474121094;32.85499954223633;35.540000915527344;37.42000198364258;33.12999725341797;33.03999900817871;35.75;37.40999984741211;37.415000915527344 False 20.0 20.0 0.0 0.3350875377655029 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_T 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__6__1.B_1.C__1.P_1.T 3wd6 6 ion 27 12 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.P;1.T C;C 2;5 3wd6__6__1.T 1 T GSH SMALLMOLECULE cofactor 11 -67.86439999999999;13.029899999999998;32.3026 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 12 1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_40_type:hydrophobic_contacts;1.C_40_type:hydrophobic_contacts;1.C_77_type:hydrophobic_contacts;1.C_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_65_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_124_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.B;1.C B;C 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.AA;1.P C;C 7;2 1.C_40_30;1.C_65_55;1.C_43_33;1.C_78_68;1.C_77_67;1.C_92_82;1.C_93_83;1.C_91_81;1.B_124_114 1.B_124_114;1.C_35_25;1.C_37_27;1.C_38_28;1.C_39_29;1.C_40_30;1.C_41_31;1.C_43_33;1.C_62_52;1.C_63_53;1.C_65_55;1.C_75_65;1.C_76_66;1.C_77_67;1.C_78_68;1.C_79_69;1.C_90_80;1.C_91_81;1.C_92_82;1.C_93_83 15.0 2.38 12.0 1.68 15.0 ['CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['367', '348'] ['60.96', '37.54'] ['25.75', '14.34'] ['3.00', '0.78'] ['0.54', '3.45'] ['143.91', '-133.69'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.02'] ['4.99', '-3.31', '4.67', '-2.76'] ['1.44', '1.49', '1.43', '1.75'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['471', '34', '302'] ['115.83', '114.19', '122.34'] ['1.73', '1.12', '1.44'] ['0.09', '1.67', '0.11'] ['2.89', '3.70', '-2.24'] ['120.84', '118.35', '119.11'] ['SG2', 'O31'] ['2.97', '2.23'] ['0.44', '0.64'] ['125', '26'] Fail GSH -1898812 102 3WD6__X__GSH 0.911 0.191 34.13 1.0 20.0 1.0 D 304.0 X 5.0 . True 0.204;0.197;0.133;0.216;0.21;0.24;0.19;0.274;0.176;0.226;0.118;0.14;0.129;0.12;0.113;0.125;0.129;0.115;0.169;0.156;0.23;0.159;0.157;0.191;0.21;0.297;0.15;0.185;0.117;0.257;0.218;0.301;0.14;0.206;0.219;0.186;0.054;0.149 0.824;0.777;0.014;1.062;1.005;1.48;0.19;1.202;0.39;1.005;-0.63;-0.455;-0.617;-0.973;-0.896;-0.396;-0.489;-0.546;-0.366;-0.065;1.281;0.167;0.074;0.029;0.924;2.106;-0.166;0.536;-0.803;1.655;0.871;1.27;-0.157;0.3;1.163;0.583;nan;nan 0.948;0.912;0.961;0.958;0.953;0.978;0.938;0.965;0.981;0.886;0.964;0.932;0.935;0.96;0.961;0.94;0.952;0.949;0.958;0.958;0.966;0.973;0.947;0.966;0.988;0.978;0.976;0.963;0.944;0.855;0.925;0.839;0.943;0.893;0.914;0.943;0.971;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.33;40.61;40.39;36.63;37.12;45.73;38.9;44.35;40.9;47.78;45.86;44.28;50.17;50.46;53.17;51.14;55.48;53.99;55.71;53.49;42.58;40.65;36.38;37.12;40.73;36.12;36.07;34.96;37.18;33.68;37.41;38.78;38.12;35.99;34.44;33.39;33.12;30.39;32.32;30.23;35.98;31.56;33.48;34.05;35.47;33.19;32.17;33.85;29.47;34.83;35.45;35.39;35.94;34.49;36.8;40.31;46.29;42.63;43.15;35.04;33.06;29.75;27.56;32.73;34.25;31.0;30.27;29.69;31.55;30.92;28.99;31.03;34.37;35.4;31.17;27.64;35.04;37.45;36.69;37.95;38.35;35.84;31.46;32.19;29.58;39.7;40.54;38.84;38.02;42.22;43.59;42.4;45.07;39.16;38.85;40.14;39.74;38.85;35.21;35.95;32.38;43.17;41.75;38.91;38.33;44.03;42.66;39.13;38.5;41.81;42.16;35.71;33.6;39.29;38.86;38.22;36.97;35.37;35.28;32.67;30.45;27.73;31.39;35.06;31.45;29.45;30.93;28.54;29.63;32.18;27.2;30.03;28.8;27.66;32.19;31.69;27.1;27.31;29.71;28.55;26.95;26.02;24.46;33.82;29.97;30.56;33.0;29.81;27.68;28.19;28.52;28.4;26.19;30.64;33.51;32.81;29.97;26.07;28.79;27.0;26.35;32.3;28.48;27.17;26.48;27.71;31.85;31.4;27.1;29.41;28.37;34.51;32.99;32.69;30.06;31.34;26.62;26.88;28.11;26.95;24.41;28.38;28.4;26.63;25.42;25.09;26.82;28.63;27.22;27.8;29.85;29.17;25.39;23.83;27.03;30.06;25.59;26.18;27.07;25.31;25.97;28.38;27.62;25.4;27.76;25.14;25.21;28.77;30.05;24.51;23.99;23.64;26.8;27.34;28.16;28.49;24.26;26.24;25.07;28.98;26.27;27.38;29.36;25.27;26.51;45.6;47.35;47.81;47.41;40.19;43.91;41.42;39.04;36.54;53.99;52.28;56.92;61.86;51.22;58.72;62.59;55.78;57.6;49.19;50.41;57.2;59.56;61.94;63.99;58.32;62.55;55.19;62.03;65.71;69.81;73.69;74.75;71.28;68.87;74.74;75.27;73.57;42.12;47.03;52.08;52.86;43.81;46.07;44.65;40.85;43.43;41.82;37.04;38.13;35.62;33.69;56.76;57.77;64.95;67.32;52.29;52.39;45.53;41.69;40.64;42.2;40.09;59.78;62.61;61.3;60.11;62.09;60.4;58.71;59.48;57.05;57.85;58.72;56.67;47.31;48.81;52.8;54.87;50.25;44.53;46.01;41.96;41.78;46.07;44.95;42.18;88.01;52.41;49.12;56.07;59.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;7;8;13;6;10;12;8;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;1;4 8;12;6;7;12;5;9;11;7;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;4 8;12;6;7;12;5;9;11;7;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_D:MET.35-.;3WD6_D:TYR.37-.;3WD6_D:CYS.38-.;3WD6_D:PRO.39-.;3WD6_D:TYR.40-.;3WD6_D:ALA.41-.;3WD6_D:GLN.42-.;3WD6_D:ARG.43-.;3WD6_D:THR.44-.;3WD6_D:ILE.60-.;3WD6_D:ASP.61-.;3WD6_D:LEU.62-.;3WD6_D:ILE.63-.;3WD6_D:LYS.65-.;3WD6_D:LEU.69-.;3WD6_D:SER.73-.;3WD6_D:PHE.75-.;3WD6_D:ALA.76-.;3WD6_D:LYS.77-.;3WD6_D:VAL.78-.;3WD6_D:PRO.79-.;3WD6_D:ALA.80-.;3WD6_D:TYR.90-.;3WD6_D:GLU.91-.;3WD6_D:SER.92-.;3WD6_D:LEU.93-.;3WD6_D:VAL.94-.;3WD6_D:THR.95-.;3WD6_D:GLN.130-.;3WD6_D:PHE.133-.;3WD6_D:ILE.134-.;3WD6_D:LYS.138-.;3WD6_D:TRP.185-.;3WD6_D:ARG.188-.;3WD6_D:TYR.238-.;3WD6_D:TYR.246-.;3WD6_U:IOD..-.;3WD6_W:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False X . 5.0 20.0 20.0 0.0 False 27.52;30.18;27.51;27.53;26.45;28.82;29.68;30.03;33.5;32.28;31.39;32.49;30.14;33.31;45.34;35.33;37.0;45.96;45.97;52.1 27.520000457763672;30.18000030517578;27.510000228881836;27.530000686645508;26.44999885559082;28.81999969482422;29.68000030517578;30.030000686645508;33.5;32.28000259399414;31.389999389648438;32.4900016784668;30.14000129699707;33.30999755859375;45.34000015258789;35.32999801635742;37.0;45.96000289916992;45.970001220703125;52.099998474121094 28.770000457763672;28.994999885559082;29.289999961853027;28.780000686645508;29.690000534057617;29.909998893737793;30.47499942779541;31.625;31.559999465942383;32.29999923706055;33.349998474121094;32.35000038146973;32.31999969482422;35.349998474121094;35.96500205993652;33.480003356933594;32.904998779296875;35.349998474121094;35.369998931884766;37.42499923706055 False 20.0 20.0 0.0 0.3163747787475586 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_X 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__4__1.D__1.X 3wd6 4 artifact 19 9 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.X D 5 3wd6__4__1.X 1 X GSH SMALLMOLECULE cofactor 11 -29.73305;54.5909;33.34105 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 9 1.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_91_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_40_type:hydrophobic_contacts;1.D_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_65_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.U;1.BA D;D 6;7 1.D_65_56;1.D_43_34;1.D_92_83;1.D_93_84;1.D_40_31;1.D_91_82;1.D_78_69 1.D_35_26;1.D_37_28;1.D_38_29;1.D_39_30;1.D_40_31;1.D_41_32;1.D_43_34;1.D_62_53;1.D_65_56;1.D_75_66;1.D_76_67;1.D_77_68;1.D_78_69;1.D_79_70;1.D_90_81;1.D_91_82;1.D_92_83;1.D_93_84;1.D_138_129 15.0 2.43 12.0 1.94 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['367', '117'] ['63.17', '27.51'] ['32.39', '18.57'] ['1.42', '6.62'] ['1.36', '2.56'] ['151.26', '-39.88'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['4.96', '-3.33', '4.98', '-2.56'] ['1.44', '1.49', '1.44', '1.76'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C3,CA3,N3'] ['29', '471', '1899', '746', '54'] ['113.84', '115.83', '122.95', '121.65', '110.43'] ['2.33', '1.73', '1.69', '2.57', '1.93'] ['1.18', '1.58', '0.10', '0.16', '0.30'] ['2.13', '3.91', '-3.61', '-2.36', '2.62'] ['118.82', '122.61', '116.87', '115.58', '115.47'] ['HSG', 'HSG', 'SG2'] ['0.97', '2.13', '2.75'] ['0.88', '0.61', '0.66'] ['2', '35', '21'] Fail GSH -1898818 108 3WD6__X__GSH 0.911 0.191 34.13 1.0 20.0 1.0 D 304.0 X 5.0 . True 0.204;0.197;0.133;0.216;0.21;0.24;0.19;0.274;0.176;0.226;0.118;0.14;0.129;0.12;0.113;0.125;0.129;0.115;0.169;0.156;0.23;0.159;0.157;0.191;0.21;0.297;0.15;0.185;0.117;0.257;0.218;0.301;0.14;0.206;0.219;0.186;0.054;0.149 0.824;0.777;0.014;1.062;1.005;1.48;0.19;1.202;0.39;1.005;-0.63;-0.455;-0.617;-0.973;-0.896;-0.396;-0.489;-0.546;-0.366;-0.065;1.281;0.167;0.074;0.029;0.924;2.106;-0.166;0.536;-0.803;1.655;0.871;1.27;-0.157;0.3;1.163;0.583;nan;nan 0.948;0.912;0.961;0.958;0.953;0.978;0.938;0.965;0.981;0.886;0.964;0.932;0.935;0.96;0.961;0.94;0.952;0.949;0.958;0.958;0.966;0.973;0.947;0.966;0.988;0.978;0.976;0.963;0.944;0.855;0.925;0.839;0.943;0.893;0.914;0.943;0.971;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.33;40.61;40.39;36.63;37.12;45.73;38.9;44.35;40.9;47.78;45.86;44.28;50.17;50.46;53.17;51.14;55.48;53.99;55.71;53.49;42.58;40.65;36.38;37.12;40.73;36.12;36.07;34.96;37.18;33.68;37.41;38.78;38.12;35.99;34.44;33.39;33.12;30.39;32.32;30.23;35.98;31.56;33.48;34.05;35.47;33.19;32.17;33.85;29.47;34.83;35.45;35.39;35.94;34.49;36.8;40.31;46.29;42.63;43.15;35.04;33.06;29.75;27.56;32.73;34.25;31.0;30.27;29.69;31.55;30.92;28.99;31.03;34.37;35.4;31.17;27.64;35.04;37.45;36.69;37.95;38.35;35.84;31.46;32.19;29.58;39.7;40.54;38.84;38.02;42.22;43.59;42.4;45.07;39.16;38.85;40.14;39.74;38.85;35.21;35.95;32.38;43.17;41.75;38.91;38.33;44.03;42.66;39.13;38.5;41.81;42.16;35.71;33.6;39.29;38.86;38.22;36.97;35.37;35.28;32.67;30.45;27.73;31.39;35.06;31.45;29.45;30.93;28.54;29.63;32.18;27.2;30.03;28.8;27.66;32.19;31.69;27.1;27.31;29.71;28.55;26.95;26.02;24.46;33.82;29.97;30.56;33.0;29.81;27.68;28.19;28.52;28.4;26.19;30.64;33.51;32.81;29.97;26.07;28.79;27.0;26.35;32.3;28.48;27.17;26.48;27.71;31.85;31.4;27.1;29.41;28.37;34.51;32.99;32.69;30.06;31.34;26.62;26.88;28.11;26.95;24.41;28.38;28.4;26.63;25.42;25.09;26.82;28.63;27.22;27.8;29.85;29.17;25.39;23.83;27.03;30.06;25.59;26.18;27.07;25.31;25.97;28.38;27.62;25.4;27.76;25.14;25.21;28.77;30.05;24.51;23.99;23.64;26.8;27.34;28.16;28.49;24.26;26.24;25.07;28.98;26.27;27.38;29.36;25.27;26.51;45.6;47.35;47.81;47.41;40.19;43.91;41.42;39.04;36.54;53.99;52.28;56.92;61.86;51.22;58.72;62.59;55.78;57.6;49.19;50.41;57.2;59.56;61.94;63.99;58.32;62.55;55.19;62.03;65.71;69.81;73.69;74.75;71.28;68.87;74.74;75.27;73.57;42.12;47.03;52.08;52.86;43.81;46.07;44.65;40.85;43.43;41.82;37.04;38.13;35.62;33.69;56.76;57.77;64.95;67.32;52.29;52.39;45.53;41.69;40.64;42.2;40.09;59.78;62.61;61.3;60.11;62.09;60.4;58.71;59.48;57.05;57.85;58.72;56.67;47.31;48.81;52.8;54.87;50.25;44.53;46.01;41.96;41.78;46.07;44.95;42.18;88.01;52.41;49.12;56.07;59.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;13;7;8;13;6;10;12;8;9;9;9;9;10;9;7;12;6;10;8;8;6;13;10;7;9;8;8;10;12;9;10;15;12;13;13;1;4 8;12;6;7;12;5;9;11;7;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;4 8;12;6;7;12;5;9;11;7;8;8;8;8;9;8;6;11;5;9;7;7;5;12;9;6;8;7;7;9;11;8;9;14;11;12;12;1;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3WD6_D:MET.35-.;3WD6_D:TYR.37-.;3WD6_D:CYS.38-.;3WD6_D:PRO.39-.;3WD6_D:TYR.40-.;3WD6_D:ALA.41-.;3WD6_D:GLN.42-.;3WD6_D:ARG.43-.;3WD6_D:THR.44-.;3WD6_D:ILE.60-.;3WD6_D:ASP.61-.;3WD6_D:LEU.62-.;3WD6_D:ILE.63-.;3WD6_D:LYS.65-.;3WD6_D:LEU.69-.;3WD6_D:SER.73-.;3WD6_D:PHE.75-.;3WD6_D:ALA.76-.;3WD6_D:LYS.77-.;3WD6_D:VAL.78-.;3WD6_D:PRO.79-.;3WD6_D:ALA.80-.;3WD6_D:TYR.90-.;3WD6_D:GLU.91-.;3WD6_D:SER.92-.;3WD6_D:LEU.93-.;3WD6_D:VAL.94-.;3WD6_D:THR.95-.;3WD6_D:GLN.130-.;3WD6_D:PHE.133-.;3WD6_D:ILE.134-.;3WD6_D:LYS.138-.;3WD6_D:TRP.185-.;3WD6_D:ARG.188-.;3WD6_D:TYR.238-.;3WD6_D:TYR.246-.;3WD6_U:IOD..-.;3WD6_W:EDO..-. 0.0 0.0 0.0 0.0 0.0 False False X . 5.0 20.0 20.0 0.0 False 27.52;30.18;27.51;27.53;26.45;28.82;29.68;30.03;33.5;32.28;31.39;32.49;30.14;33.31;45.34;35.33;37.0;45.96;45.97;52.1 27.520000457763672;30.18000030517578;27.510000228881836;27.530000686645508;26.44999885559082;28.81999969482422;29.68000030517578;30.030000686645508;33.5;32.28000259399414;31.389999389648438;32.4900016784668;30.14000129699707;33.30999755859375;45.34000015258789;35.32999801635742;37.0;45.96000289916992;45.970001220703125;52.099998474121094 28.770000457763672;28.994999885559082;29.289999961853027;28.780000686645508;29.690000534057617;29.909998893737793;30.47499942779541;31.625;31.559999465942383;32.29999923706055;33.349998474121094;32.35000038146973;32.31999969482422;35.349998474121094;35.96500205993652;33.480003356933594;32.904998779296875;35.349998474121094;35.369998931884766;37.42499923706055 False 20.0 20.0 0.0 0.3163747787475586 3.371731758117676 2.5 0.26 0.21 11.04 0.84 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 5.18 8416.0 2.168415210081561 40.6283840602795 36.88500022888184 2.5 2.5 ? 3WD6 True 0.05 False False 3WD6_GSH_X 3wd6 2013-06-07 monomeric X-RAY DIFFRACTION TRANSFERASE 2.5 3wd6__5__2.D__2.X 3wd6 5 artifact 20 9 2.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A;2.D A;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 2.X D 5 3wd6__5__2.X 2 X GSH SMALLMOLECULE cofactor 11 -29.73305;35.3031;-33.34105 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 20 9 2.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_78_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_91_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.D_91_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.D_92_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_40_type:hydrophobic_contacts;2.D_93_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.D_43_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.D_65_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 1.A;2.D A;D 1;1 256;256 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__A8R5V3 2.BA;2.U D;D 7;6 2.D_40_31;2.D_91_82;2.D_78_69;2.D_92_83;2.D_65_56;2.D_93_84;2.D_43_34 1.A_124_115;2.D_35_26;2.D_37_28;2.D_38_29;2.D_39_30;2.D_40_31;2.D_41_32;2.D_43_34;2.D_62_53;2.D_65_56;2.D_75_66;2.D_76_67;2.D_77_68;2.D_78_69;2.D_79_70;2.D_90_81;2.D_91_82;2.D_92_83;2.D_93_84;2.D_138_129 15.0 2.43 12.0 1.94 15.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['367', '117'] ['63.17', '27.51'] ['32.39', '18.57'] ['1.42', '6.62'] ['1.36', '2.56'] ['151.26', '-39.88'] ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['4.96', '-3.33', '4.98', '-2.56'] ['1.44', '1.49', '1.44', '1.76'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C3,CA3,N3'] ['29', '471', '1899', '746', '54'] ['113.84', '115.83', '122.95', '121.65', '110.43'] ['2.33', '1.73', '1.69', '2.57', '1.93'] ['1.18', '1.58', '0.10', '0.16', '0.30'] ['2.13', '3.91', '-3.61', '-2.36', '2.62'] ['118.82', '122.61', '116.87', '115.58', '115.47'] ['HSG', 'HSG', 'SG2'] ['0.97', '2.13', '2.75'] ['0.88', '0.61', '0.66'] ['2', '35', '21'] Fail GSH -1899784 107 5VE5__E__GSH 0.917 0.147 82.39 1.0 20.0 1.0 A 402.0 E 3.0 . True 0.166;0.089;0.104;0.124;0.141;0.134;0.132;0.118;0.106;0.133;0.145;0.129;0.111;0.13;0.134;0.117;0.176;0.184;0.152;0.18;0.148;0.158;0.117;0.131;0.155;0.248;0.1;0.172;0.146;0.139;0.127;0.138;0.172;0.124;0.124;0.124;0.127;0.148;0.144;0.155;0.11;0.149;0.091 0.127;-0.986;-0.509;-0.179;0.123;-0.054;-0.147;-0.317;-0.436;-0.191;0.126;-0.136;-0.404;0.018;-0.176;-0.032;0.554;0.722;-0.152;0.826;0.246;0.47;-0.655;-0.053;0.137;2.108;-0.656;0.738;0.143;-0.101;-0.117;-0.353;0.762;-0.213;-0.403;-0.403;-0.061;0.176;0.228;-0.294;-0.682;0.069;nan 0.957;0.964;0.973;0.98;0.985;0.982;0.938;0.978;0.981;0.953;0.984;0.961;0.975;0.975;0.968;0.964;0.975;0.959;0.958;0.949;0.967;0.974;0.969;0.941;0.956;0.889;0.982;0.98;0.951;0.972;0.963;0.96;0.952;0.98;0.955;0.964;0.979;0.902;0.98;0.939;0.934;0.899;0.982 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 62.91;64.83;62.18;55.35;54.29;72.47;79.31;75.92;73.48;59.28;68.74;57.51;58.66;65.06;69.82;79.93;87.03;72.9;55.25;60.39;62.99;63.6;58.68;58.08;62.44;49.47;47.8;48.45;50.21;52.08;49.43;53.73;44.94;57.72;47.72;53.29;46.35;50.97;51.79;64.72;64.53;50.94;57.63;55.77;56.87;53.67;52.2;53.82;56.52;60.79;66.38;56.39;57.55;57.39;54.01;55.09;54.23;55.62;60.81;60.58;50.58;52.02;50.19;50.85;53.6;62.48;60.53;55.76;56.84;58.65;61.96;62.72;57.9;65.16;69.62;61.67;69.14;62.31;66.36;55.36;55.1;53.08;52.25;55.42;52.54;58.17;51.54;54.04;57.28;55.68;56.79;53.58;59.41;58.05;54.2;57.08;54.79;55.51;56.65;56.36;56.65;57.11;56.03;56.97;48.31;49.16;49.4;56.18;50.22;57.84;59.34;63.89;51.88;60.39;69.03;63.68;54.82;49.9;49.83;49.92;49.55;57.46;58.39;48.5;57.13;52.6;49.36;55.27;51.0;50.54;52.71;48.0;48.62;54.78;60.64;47.4;47.99;47.49;50.12;49.48;54.47;59.36;58.16;49.28;49.06;52.16;52.73;47.84;50.25;59.18;50.15;56.01;57.68;55.12;53.7;58.16;51.98;51.08;52.08;50.68;52.98;57.14;53.44;53.38;54.48;55.63;55.92;63.17;56.85;57.21;58.21;65.42;65.22;60.5;62.09;56.67;57.09;68.1;63.86;66.47;60.38;55.22;71.45;61.16;62.26;66.54;71.05;70.81;60.54;71.24;61.7;86.15;102.9;102.43;91.48;96.94;101.04;99.07;100.09;93.38;91.97;53.61;52.58;51.97;51.5;53.37;56.3;52.14;52.58;48.7;53.66;50.04;50.71;50.15;49.95;53.86;57.45;56.65;51.66;65.55;52.37;64.75;53.21;62.48;57.13;53.94;51.66;52.08;49.8;59.31;57.26;63.98;52.24;53.43;57.15;54.72;54.32;62.13;58.89;53.66;61.93;57.75;63.06;63.89;59.45;52.29;52.09;71.62;52.21;60.16;52.59;56.94;66.54;53.72;67.52;59.0;57.43;57.69;58.54;59.95;63.02;64.3;61.41;66.95;60.22;67.75;63.67;57.94;59.75;63.45;70.08;56.68;62.63;58.0;55.11;78.96;78.24;82.56;86.38;72.49;80.26;77.32;81.82;75.25;71.57;72.14;90.67;70.87;69.25;67.84;72.63;72.65;73.39;73.9;74.62;74.63;74.74;73.04;77.83;76.07;73.48;71.49;74.47;87.27;91.36;89.47;96.69;95.6;74.94;68.47;72.68;76.36;66.9;76.44;67.72;70.62;76.6;72.24;73.89;76.64;77.54;97.56;104.63;107.67;70.44;70.15;77.0;68.91;69.08;70.42;75.22;83.16;69.79;71.72;75.01;80.48;73.55;71.56;69.14;71.46;76.23;61.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;. 10;10;7;7;8;11;8;11;6;9;11;11;8;5;9;7;9;9;12;5;8;5;12;8;9;12;9;6;11;9;13;12;13;9;9;9;8;11;8;10;10;9;1 9;9;6;6;7;10;7;10;5;8;10;10;7;4;8;6;8;8;11;4;7;4;11;7;8;11;8;5;10;8;12;11;12;8;8;8;7;10;7;9;9;8;1 9;9;6;6;7;10;7;10;5;8;10;10;7;4;8;6;8;8;11;4;7;4;11;7;8;11;8;5;10;8;12;11;12;8;8;8;7;10;7;9;9;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5VE5_A:GLN.30-.;5VE5_A:GLN.31-.;5VE5_A:SER.32-.;5VE5_A:SER.33-.;5VE5_A:THR.34-.;5VE5_A:HIS.78-.;5VE5_A:VAL.79-.;5VE5_A:HIS.80-.;5VE5_A:ALA.81-.;5VE5_A:ASP.82-.;5VE5_A:HIS.83-.;5VE5_A:HIS.134-.;5VE5_A:THR.135-.;5VE5_A:GLY.152-.;5VE5_A:ASP.153-.;5VE5_A:CYS.154-.;5VE5_A:LEU.156-.;5VE5_A:ILE.157-.;5VE5_A:ARG.158-.;5VE5_A:GLY.159-.;5VE5_A:THR.160-.;5VE5_A:GLY.161-.;5VE5_A:ARG.162-.;5VE5_A:THR.163-.;5VE5_A:ASP.164-.;5VE5_A:PHE.165-.;5VE5_A:MET.173-.;5VE5_A:ALA.193-.;5VE5_A:HIS.194-.;5VE5_A:ASP.195-.;5VE5_A:TYR.196-.;5VE5_A:ARG.213-.;5VE5_A:TYR.226-.;5VE5_A:MET.227-.;5VE5_A:LEU.230-.;5VE5_A:LEU.232-.;5VE5_A:PRO.233-.;5VE5_A:HIS.234-.;5VE5_A:PRO.235-.;5VE5_A:LYS.236-.;5VE5_A:GLN.237-.;5VE5_A:ILE.238-.;5VE5_D:FE..-. 0.0 0.0 1.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 87.08;89.29;80.83;70.61;77.38;81.78;81.08;84.66;83.02;79.32;72.62;63.03;71.45;68.72;82.81;64.4;95.61;104.41;107.33;102.38 87.08000183105469;89.28999328613281;80.83000183105469;70.61000061035156;77.3800048828125;81.77999877929688;81.08000183105469;84.65999603271484;83.0199966430664;79.31999969482422;72.6199951171875;63.029998779296875;71.45000457763672;68.7199935913086;82.81000518798828;64.4000015258789;95.61000061035156;104.41000366210938;107.33000183105469;102.3800048828125 72.62499618530273;70.5250015258789;69.78999328613281;66.9000015258789;70.6199951171875;70.5250015258789;70.6199951171875;68.7199935913086;70.61499786376953;63.63999938964844;62.480003356933594;61.4900016784668;59.375;60.38999938964844;61.36000061035156;60.885000228881836;62.10999870300293;58.54999923706055;60.5;58.38999938964844 False 20.0 20.0 0.0 0.3846650123596191 2.7799642086029053 2.35 0.252 0.1973 5.39 0.19 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.27 3.63 8417.0 1.556253834069996 76.67266202623013 70.48999786376953 2.35 2.34 1.750 5VE5 True 0.0547 False False 5VE5_GSH_E 5ve5 2017-04-03 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE, TRANSFERASE 8.0 2.35 5ve5__1__1.A__1.D_1.E 5ve5 1 ion 32 13 1.A A 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.A A 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.D;1.E A;A 2;3 5ve5__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 38.78475000000001;18.35865;-31.7317 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 22 8 1.A_160_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_160_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_196_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_236_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_162_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_162_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_213_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.A A 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.P;1.D A;A 7;2 1.A_196_177;1.A_162_143;1.A_160_141;1.A_236_217;1.A_213_194 1.A_31_12;1.A_32_13;1.A_78_59;1.A_81_62;1.A_82_63;1.A_134_115;1.A_153_134;1.A_156_137;1.A_160_141;1.A_161_142;1.A_162_143;1.A_165_146;1.A_194_175;1.A_196_177;1.A_213_194;1.A_230_211;1.A_232_213;1.A_233_214;1.A_234_215;1.A_235_216;1.A_236_217;1.A_237_218 15.0 2.69 18.0 2.54 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3'] ['367', '117', '116', '1178', '1624'] ['64.08', '42.46', '58.12', '170.03', '173.21'] ['35.13', '7.62', '5.88', '10.47', '9.13'] ['1.34', '25.82', '47.21', '1.86', '1.82'] ['3.00', '0.00', '0.00', '0.25', '0.18'] ['-154.25', '-106.33', '117.35', '-2.93', '179.62'] ['CG1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '1901', '10000', '1637'] ['1.51', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.02'] ['3.02', '7.23', '-3.08', '6.44'] ['1.57', '1.49', '1.17', '1.47'] ['O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['7200', '372', '471', '3342', '34', '3515', '366', '1637', '34', '303'] ['124.09', '113.04', '115.83', '111.16', '111.28', '120.45', '116.54', '122.99', '114.19', '112.74'] ['2.27', '2.23', '1.73', '2.72', '1.43', '2.10', '2.02', '2.15', '1.12', '3.47'] ['0.00', '0.15', '0.20', '0.30', '0.68', '0.01', '4.42', '0.13', '1.99', '0.40'] ['-2.38', '-2.44', '2.39', '3.39', '-2.15', '-2.09', '6.80', '-4.36', '-4.53', '2.41'] ['118.68', '107.58', '119.98', '120.39', '108.21', '116.06', '130.26', '113.63', '109.10', '121.13'] ['O12'] ['2.18'] ['0.43'] ['65'] Fail GSH -1899786 109 5VE5__J__GSH 0.836 0.28 88.98 1.0 8.0 1.0 B 402.0 J 3.0 . True 0.128;0.148;0.121;0.133;0.168;0.149;0.161;0.136;0.139;0.12;0.135;0.144;0.104;0.144;0.199;0.158;0.115;0.112;0.106;0.089;0.142;0.13;0.179;0.143;0.138;0.13;0.15;0.169;0.109;0.176;0.154;0.137;0.131;0.17;0.148;0.123 -0.112;0.218;-0.228;-0.071;0.53;0.192;0.543;-0.146;0.028;-0.284;0.018;-0.027;-0.309;-0.035;1.132;0.422;-0.225;-0.727;-0.492;-0.848;0.108;-0.102;0.863;0.094;-0.116;-0.059;-0.181;0.619;-0.68;0.554;0.399;-0.005;0.007;-0.093;0.05;nan 0.955;0.936;0.981;0.968;0.924;0.963;0.983;0.96;0.946;0.962;0.97;0.985;0.976;0.97;0.97;0.96;0.964;0.983;0.963;0.949;0.932;0.971;0.952;0.981;0.975;0.958;0.974;0.949;0.959;0.948;0.909;0.886;0.898;0.906;0.944;0.971 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 62.26;63.0;65.77;58.03;60.4;58.86;59.86;65.66;66.4;74.97;65.95;62.13;55.45;54.11;53.45;54.23;54.6;55.39;53.44;53.11;65.19;59.01;58.29;53.9;53.53;58.41;54.08;52.56;62.7;55.77;56.58;64.86;68.83;58.42;58.69;58.1;56.16;61.45;73.65;76.46;55.24;66.58;53.39;66.23;62.05;59.65;64.83;58.02;58.46;59.13;60.49;59.82;60.46;57.43;65.25;58.46;59.11;62.79;54.85;65.46;57.2;61.65;56.99;56.27;64.36;67.42;66.6;67.72;66.29;55.48;55.94;58.07;57.98;55.14;62.24;66.28;65.07;56.64;66.0;57.0;67.0;70.86;70.0;58.43;57.73;58.31;53.17;53.75;52.94;53.27;54.22;55.74;76.1;61.69;52.41;52.13;56.14;59.21;51.84;52.37;51.28;51.57;60.18;51.86;52.29;60.97;53.54;52.65;51.78;52.21;61.17;63.05;62.02;55.38;59.43;53.89;53.29;53.46;52.04;67.9;59.61;64.31;54.81;55.99;56.93;58.19;59.98;58.09;58.56;64.72;60.62;71.9;71.49;72.93;57.87;59.24;63.05;61.83;65.17;61.85;56.52;64.31;63.1;66.75;77.67;63.87;66.76;64.74;63.01;64.36;74.7;89.56;105.03;62.26;63.04;64.11;71.53;80.68;81.06;87.35;54.85;53.84;53.11;52.39;54.0;60.64;57.68;54.01;53.11;63.59;68.32;55.25;62.71;54.29;60.69;57.67;53.94;55.43;65.79;58.18;56.84;56.27;60.77;55.6;55.46;57.94;60.63;63.1;65.35;54.47;56.05;56.8;68.11;69.43;59.53;65.37;65.67;56.85;66.75;73.46;64.18;69.4;67.21;58.94;52.79;52.43;52.93;52.91;55.38;58.69;61.9;59.5;54.57;55.22;58.07;60.72;59.9;60.45;61.82;56.28;55.68;57.4;72.32;72.66;74.13;73.69;70.44;75.39;77.57;77.42;76.79;76.78;85.86;85.84;74.47;91.29;92.57;74.47;88.29;83.88;89.1;80.78;81.82;80.71;79.71;80.0;93.29;90.76;80.24;89.47;96.81;97.33;97.38;100.14;98.28;92.66;94.73;98.86;97.07;94.35;89.71;91.79;95.35;104.31;100.32;92.65;109.98;107.99;104.34;107.1;112.88;80.33;81.12;83.5;75.99;84.26;83.9;87.73;82.32;68.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;7;8;11;8;11;6;9;11;11;8;9;7;9;5;8;5;12;8;9;12;9;6;11;9;13;12;9;9;9;8;11;8;10;9;1 6;6;7;10;7;10;5;8;10;10;7;8;6;8;4;7;4;11;7;8;11;8;5;10;8;12;11;8;8;8;7;10;7;9;8;1 6;6;7;10;7;10;5;8;10;10;7;8;6;8;4;7;4;11;7;8;11;8;5;10;8;12;11;8;8;8;7;10;7;9;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5VE5_B:SER.32-.;5VE5_B:SER.33-.;5VE5_B:THR.34-.;5VE5_B:HIS.78-.;5VE5_B:VAL.79-.;5VE5_B:HIS.80-.;5VE5_B:ALA.81-.;5VE5_B:ASP.82-.;5VE5_B:HIS.83-.;5VE5_B:HIS.134-.;5VE5_B:THR.135-.;5VE5_B:ASP.153-.;5VE5_B:CYS.154-.;5VE5_B:LEU.156-.;5VE5_B:GLY.159-.;5VE5_B:THR.160-.;5VE5_B:GLY.161-.;5VE5_B:ARG.162-.;5VE5_B:THR.163-.;5VE5_B:ASP.164-.;5VE5_B:PHE.165-.;5VE5_B:MET.173-.;5VE5_B:ALA.193-.;5VE5_B:HIS.194-.;5VE5_B:ASP.195-.;5VE5_B:TYR.196-.;5VE5_B:ARG.213-.;5VE5_B:MET.227-.;5VE5_B:LEU.230-.;5VE5_B:LEU.232-.;5VE5_B:PRO.233-.;5VE5_B:HIS.234-.;5VE5_B:PRO.235-.;5VE5_B:LYS.236-.;5VE5_B:ILE.238-.;5VE5_I:FE..-. 0.0 0.0 0.0 0.0 0.0 False False J . 3.0 8.0 8.0 0.0 False 96.53;100.6;86.93;58.77;94.26;77.79;98.34;98.6 96.52999877929688;100.5999984741211;86.93000030517578;58.77000045776367;94.25999450683594;77.78999328613281;98.34000396728516;98.5999984741211 67.20999908447266;64.11000061035156;62.790000915527344;61.329999923706055;61.689998626708984;62.14500045776367;61.85499954223633;59.980003356933594 False 8.0 8.0 0.0 0.2923057079315185 2.7799642086029053 2.35 0.252 0.1973 5.39 0.19 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.27 3.63 8417.0 1.556253834069996 76.67266202623013 70.48999786376953 2.35 2.34 1.750 5VE5 True 0.0547 False False 5VE5_GSH_J 5ve5 2017-04-03 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE, TRANSFERASE 8.0 2.35 5ve5__2__1.B__1.I_1.J 5ve5 2 ion 27 8 1.B B 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.B B 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.I;1.J B;B 2;3 5ve5__2__1.J 1 J GSH SMALLMOLECULE cofactor 3 13.458375;16.6045;9.735875 CNC(=O)[C@H](C[S])N [H]N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])[S])C([H])([H])[H] 133.043558908 -0.7428000000000001 2.0 2.0 0.0 8.0 False False True True 2 18 3 1.B_196_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_162_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_162_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False 1.B B 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.B B 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.Q;1.I B;B 7;2 1.B_196_177;1.B_162_143 1.B_78_59;1.B_80_61;1.B_81_62;1.B_82_63;1.B_134_115;1.B_153_134;1.B_156_137;1.B_160_141;1.B_161_142;1.B_162_143;1.B_165_146;1.B_194_175;1.B_196_177;1.B_213_194;1.B_232_213;1.B_233_214;1.B_234_215;1.B_235_216 4.0 3.68 7.0 1.8 7.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['77', '71', '84', '116'] ['79.70', '80.94', '48.14', '61.59'] ['36.45', '38.62', '7.55', '9.85'] ['7.46', '9.98', '31.28', '40.13'] ['1.30', '1.41', '0.00', '0.00'] ['143.01', '-35.09', '-111.79', '125.08'] ['O2,C2', 'C2,N3'] ['10000', '339'] ['1.23', '1.33'] ['0.02', '0.01'] ['0.00', '0.01'] ['-2.36', '9.42'] ['1.18', '1.46'] ['CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3'] ['86', '27', '339'] ['109.78', '116.18', '123.09'] ['2.06', '1.37', '1.66'] ['0.08', '0.57', '0.23'] ['2.02', '2.36', '-2.82'] ['113.94', '119.40', '118.42'] Fail GSH -1899788 111 5VE5__M__GSH 0.788 0.206 100.28 1.0 20.0 1.0 C 402.0 M 3.0 . True 0.146;0.235;0.101;0.111;0.121;0.105;0.153;0.086;0.108;0.109;0.129;0.157;0.191;0.124;0.115;0.133;0.148;0.132;0.177;0.127;0.109;0.105;0.159;0.142;0.131;0.247;0.124;0.132;0.14;0.12;0.118;0.16;0.141;0.124;0.14;0.192;0.188;0.129;0.124;0.089;0.234;0.27;0.152;0.054 -0.162;1.124;-0.559;-0.393;-0.228;-0.53;0.248;-0.842;-0.4;-0.549;-0.136;0.323;1.002;-0.079;-0.46;0.309;0.039;-0.248;0.207;-0.031;-0.439;-0.386;-0.052;0.141;-0.221;2.089;-0.213;0.027;0.044;-0.385;-0.293;-0.037;-0.31;-0.176;0.083;0.849;0.775;-0.027;-0.218;-0.709;0.761;1.63;0.125;nan 0.966;0.936;0.945;0.959;0.97;0.94;0.951;0.957;0.968;0.932;0.93;0.831;0.87;0.974;0.945;0.957;0.971;0.917;0.944;0.955;0.959;0.93;0.943;0.91;0.928;0.771;0.949;0.973;0.946;0.975;0.97;0.913;0.929;0.919;0.92;0.889;0.942;0.887;0.879;0.908;0.851;0.819;0.877;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 64.9;72.79;72.54;75.77;77.85;85.97;86.94;91.58;71.91;75.84;77.16;73.88;80.85;92.31;100.97;110.5;118.24;104.47;72.21;77.0;74.23;74.14;73.51;70.63;76.66;73.81;68.84;69.71;72.54;74.98;67.4;75.86;73.08;66.26;76.57;77.57;66.35;86.11;89.73;88.75;87.46;87.72;85.86;87.02;90.16;87.81;87.2;90.77;91.56;94.63;104.55;103.33;95.26;96.06;90.13;99.94;104.37;103.19;92.55;94.1;100.73;95.81;97.93;94.41;89.59;87.77;85.92;86.59;91.32;83.67;83.32;80.97;86.24;79.49;78.65;100.43;88.93;83.74;83.73;85.42;84.29;78.6;87.01;88.61;88.54;90.74;89.89;104.31;94.32;101.54;101.26;91.08;102.81;101.41;103.25;101.28;115.98;103.91;112.27;110.71;100.58;100.64;99.17;98.6;80.07;80.39;83.2;78.39;81.03;81.36;82.54;83.79;85.98;98.67;93.99;124.66;82.39;83.53;95.95;92.36;84.22;88.84;74.76;82.25;76.75;82.38;77.97;78.1;79.72;75.14;69.08;73.51;77.08;78.13;65.54;65.18;64.02;66.79;73.1;73.85;76.75;76.0;71.92;65.43;68.15;87.72;81.24;63.01;88.36;81.25;91.6;89.72;92.45;84.14;80.05;86.38;90.46;82.39;84.1;81.55;88.61;91.12;92.57;97.71;94.3;91.52;94.0;100.67;100.67;105.88;93.06;93.19;100.32;98.23;104.38;96.39;99.27;103.7;114.94;99.26;98.89;96.41;102.81;114.95;127.33;129.98;111.39;110.05;102.15;114.88;134.68;144.24;159.03;153.37;143.38;150.69;154.42;149.85;154.8;147.3;150.37;98.54;97.53;100.67;95.62;95.21;90.49;97.49;97.23;74.33;74.39;80.39;73.7;76.6;79.77;76.78;73.39;70.11;74.43;83.44;78.36;77.39;80.18;79.63;69.3;68.64;70.19;67.9;69.04;72.96;65.6;67.16;68.36;79.14;75.84;73.6;70.79;77.66;77.74;76.48;84.07;75.99;81.68;94.29;65.27;66.69;70.35;70.64;65.57;78.42;92.18;104.88;99.38;99.03;84.02;78.2;80.9;82.48;84.8;81.4;80.15;80.94;79.93;84.05;91.95;79.71;104.26;105.23;108.63;110.3;101.6;98.57;89.44;94.26;89.2;95.15;93.54;84.54;111.66;112.47;115.67;118.27;98.9;93.0;94.13;90.6;113.21;112.37;114.08;108.13;110.2;105.28;100.34;99.06;101.55;99.78;103.61;100.33;100.26;101.71;97.9;100.08;111.31;116.24;120.69;123.43;112.29;114.15;108.14;120.11;114.16;111.49;110.63;108.91;106.29;107.78;107.2;106.43;109.97;106.85;105.13;110.32;111.28;100.95;98.73;101.24;115.07;116.78;119.06;115.1;115.54;123.79;124.4;122.7;122.63;120.18;117.11;112.5;112.02;114.57;117.94;120.72;120.0;116.88;107.41;104.57;99.76;93.28;103.18;95.62;108.4;95.62;80.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;7;7;8;11;8;11;6;9;11;11;8;5;9;7;9;9;12;5;8;5;12;8;9;12;9;6;11;9;13;12;12;13;9;9;9;8;11;8;10;10;9;1 9;9;6;6;7;10;7;10;5;8;10;10;7;4;8;6;8;8;11;4;7;4;11;7;8;11;8;5;10;8;12;11;11;12;8;8;8;7;10;7;9;9;8;1 9;9;6;6;7;10;7;10;5;8;10;10;7;4;8;6;8;8;11;4;7;4;11;7;8;11;8;5;10;8;12;11;11;12;8;8;8;7;10;7;9;9;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5VE5_C:GLN.30-.;5VE5_C:GLN.31-.;5VE5_C:SER.32-.;5VE5_C:SER.33-.;5VE5_C:THR.34-.;5VE5_C:HIS.78-.;5VE5_C:VAL.79-.;5VE5_C:HIS.80-.;5VE5_C:ALA.81-.;5VE5_C:ASP.82-.;5VE5_C:HIS.83-.;5VE5_C:HIS.134-.;5VE5_C:THR.135-.;5VE5_C:GLY.152-.;5VE5_C:ASP.153-.;5VE5_C:CYS.154-.;5VE5_C:LEU.156-.;5VE5_C:ILE.157-.;5VE5_C:ARG.158-.;5VE5_C:GLY.159-.;5VE5_C:THR.160-.;5VE5_C:GLY.161-.;5VE5_C:ARG.162-.;5VE5_C:THR.163-.;5VE5_C:ASP.164-.;5VE5_C:PHE.165-.;5VE5_C:MET.173-.;5VE5_C:ALA.193-.;5VE5_C:HIS.194-.;5VE5_C:ASP.195-.;5VE5_C:TYR.196-.;5VE5_C:ARG.197-.;5VE5_C:ARG.213-.;5VE5_C:TYR.226-.;5VE5_C:MET.227-.;5VE5_C:LEU.230-.;5VE5_C:LEU.232-.;5VE5_C:PRO.233-.;5VE5_C:HIS.234-.;5VE5_C:PRO.235-.;5VE5_C:LYS.236-.;5VE5_C:GLN.237-.;5VE5_C:ILE.238-.;5VE5_L:FE..-. 0.0 0.0 0.0 0.0 0.0 False False M . 3.0 20.0 20.0 0.0 False 99.74;106.63;109.64;108.61;106.26;111.58;108.37;99.85;103.78;87.79;90.18;91.33;92.62;96.66;98.37;95.91;95.86;101.16;103.33;97.97 99.73999786376953;106.62999725341797;109.63999938964844;108.61000061035156;106.25999450683594;111.58000183105469;108.37000274658203;99.85000610351562;103.77999877929688;87.78999328613281;90.18000030517578;91.33000183105469;92.6199951171875;96.65999603271484;98.37000274658203;95.91000366210938;95.86000061035156;101.15999603271484;103.33000183105469;97.97000122070312 100.31999969482422;97.93500137329102;95.0999984741211;100.43000030517578;87.17999649047852;100.33000183105469;101.23999786376953;98.69999694824219;93.58999633789062;99.77999877929688;95.86000061035156;94.1449966430664;93.58999633789062;91.42499923706055;93.58999633789062;93.98999786376953;92.15500259399414;90.31999969482422;84.13999938964844;91.55999755859375 False 20.0 20.0 0.0 0.3941471576690674 2.7799642086029053 2.35 0.252 0.1973 5.39 0.19 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 89.27 3.63 8417.0 1.556253834069996 76.67266202623013 70.48999786376953 2.35 2.34 1.750 5VE5 True 0.0547 False False 5VE5_GSH_M 5ve5 2017-04-03 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE, TRANSFERASE 8.0 2.35 5ve5__3__1.C__1.L_1.M 5ve5 3 ion 34 11 1.C C 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.C C 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.L;1.M C;C 2;3 5ve5__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 16.721650000000004;45.900549999999996;15.82105 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 24 6 1.C_196_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_162_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.C_162_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_236_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_235_type:hydrophobic_contacts;1.C_213_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.C C 1 377 CATH__3.40.250.10,CATH__3.60.15.10,Pfam__PF00753,Pfam__PF00581,UniProt__B2TEQ2 1.L;1.R C;C 2;7 1.C_196_176;1.C_162_142;1.C_213_193;1.C_236_216;1.C_235_215 1.C_31_11;1.C_32_12;1.C_33_13;1.C_78_58;1.C_81_61;1.C_82_62;1.C_134_114;1.C_153_133;1.C_156_136;1.C_159_139;1.C_160_140;1.C_161_141;1.C_162_142;1.C_165_145;1.C_194_174;1.C_196_176;1.C_213_193;1.C_230_210;1.C_232_212;1.C_233_213;1.C_234_214;1.C_235_215;1.C_236_216;1.C_237_217 15.0 2.59 18.0 1.55 23.0 ['O12,C1,CA1,N1', 'CB2,CA2,N2,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['677', '257', '117', '116'] ['46.03', '75.34', '26.69', '68.69'] ['33.93', '34.26', '11.42', '22.88'] ['0.02', '5.35', '9.20', '24.29'] ['4.58', '1.17', '0.85', '0.00'] ['135.83', '-51.43', '-89.71', '140.93'] ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['2693', '10000', '1901', '10000', '1637'] ['1.51', '1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.01'] ['3.01', '-2.29', '6.97', '-2.39', '6.27'] ['1.57', '1.18', '1.48', '1.18', '1.47'] ['CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['471', '366', '34', '303'] ['115.83', '116.54', '114.19', '112.74'] ['1.73', '2.02', '1.12', '3.47'] ['0.01', '0.59', '0.45', '0.49'] ['2.83', '2.63', '-3.16', '2.39'] ['120.74', '121.85', '110.64', '121.04'] ['HN2', 'HA2'] ['1.59', '2.01'] ['0.51', '0.42'] ['32', '72'] Fail GSH -1911863 329 4USS__B__GSH 0.881 0.216 42.08 1.0 20.0 1.0 A 500.0 B 2.0 . True 0.185;0.18;0.177;0.129;0.12;0.138;0.1;0.125;0.13;0.124;0.136;0.161;0.168;0.116;0.133;0.116;0.093;0.151;0.132;0.126;0.153;0.129;0.15;0.14;0.114;0.246;0.138;0.183;0.133;0.169;0.329;0.187;0.194;0.144;0.113;0.142;0.121;0.24;0.142;0.159;0.126;0.131;0.146;0.177;0.163;0.155;0.191;0.154;0.116;0.115;0.078;0.105 0.021;0.478;0.286;-0.334;-0.465;0.113;-0.75;-0.438;-0.303;-0.411;-0.629;0.568;0.136;-0.5;-0.288;-0.584;-0.949;-0.042;-0.196;-0.419;-0.216;-0.721;-0.049;-0.225;-0.46;0.589;-0.26;0.503;-0.451;0.328;2.832;0.396;0.499;-0.555;-0.582;-0.132;-0.841;1.239;-0.4;0.109;-0.499;-0.426;-0.12;0.315;-0.44;-0.377;0.671;-0.07;-0.603;-0.664;-1.126;-0.768 0.924;0.963;0.958;0.944;0.985;0.93;0.976;0.949;0.972;0.958;0.976;0.974;0.978;0.985;0.951;0.923;0.956;0.966;0.95;0.967;0.935;0.929;0.945;0.92;0.959;0.857;0.934;0.936;0.97;0.965;0.957;0.941;0.935;0.921;0.975;0.941;0.945;0.954;0.968;0.929;0.972;0.94;0.922;0.935;0.92;0.961;0.97;0.961;0.973;0.954;0.974;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.18;40.19;44.41;47.45;35.5;39.7;38.58;42.53;38.26;39.31;36.22;50.62;48.22;42.6;42.6;47.64;47.64;46.29;46.29;51.04;47.17;47.17;43.47;43.47;36.92;34.36;32.53;36.1;35.52;36.67;35.21;35.09;35.54;35.73;37.06;40.93;44.31;41.24;42.62;42.62;42.26;42.1;42.65;42.87;49.12;28.26;28.94;31.91;33.47;29.41;29.07;34.56;33.91;34.73;35.29;34.89;34.89;34.89;41.47;41.47;41.47;32.27;30.34;31.27;33.27;36.74;28.88;38.72;36.41;44.09;44.09;34.65;30.34;30.16;29.82;31.96;30.31;36.4;36.19;36.37;36.37;36.37;27.05;30.59;28.1;34.44;34.63;50.25;32.46;36.71;41.56;41.56;28.2;29.84;31.77;29.88;25.89;26.46;28.85;35.81;31.07;31.07;31.75;31.75;34.62;34.62;28.21;30.54;32.32;33.8;34.37;33.25;35.78;29.84;35.94;30.8;32.13;28.05;35.71;36.19;33.86;36.64;41.25;41.25;42.94;43.13;38.56;33.66;42.85;43.43;28.64;27.68;29.22;30.05;30.69;34.37;33.22;36.83;36.83;36.83;31.06;36.76;31.95;27.51;31.71;24.52;37.27;44.12;38.05;38.05;29.43;35.07;30.82;31.97;33.42;32.73;27.57;27.96;32.0;31.37;33.86;33.16;42.08;36.99;39.28;39.28;33.08;33.08;33.55;33.55;38.4;40.63;40.63;39.8;39.8;30.35;33.05;35.09;35.88;26.02;31.73;36.42;39.66;31.23;31.23;38.08;33.07;28.87;30.86;33.62;34.24;31.09;33.15;39.68;34.64;41.09;37.31;37.31;37.31;39.78;39.78;39.78;29.37;30.76;33.16;32.55;33.37;28.92;30.2;36.91;40.04;40.04;34.7;34.7;36.24;36.24;31.89;34.71;35.72;29.95;32.57;32.76;35.64;36.27;34.01;35.0;32.26;34.51;33.71;35.07;38.27;41.66;39.08;39.08;42.76;40.82;38.71;41.41;40.45;42.08;33.6;38.65;41.88;40.4;41.15;39.84;39.96;40.32;46.38;49.38;47.81;47.95;47.95;47.95;37.11;37.04;36.16;36.59;37.29;39.73;40.41;35.07;31.65;35.81;44.53;44.45;44.75;44.75;42.08;37.98;35.21;33.65;35.71;36.45;32.67;33.08;34.47;34.71;42.26;40.38;39.21;39.21;39.7;39.7;41.66;41.66;41.66;36.31;35.77;32.25;32.59;43.57;42.93;42.93;32.29;33.58;31.94;39.02;32.78;32.17;33.33;33.07;33.33;34.84;32.11;34.93;30.71;28.3;38.75;40.3;39.33;39.33;40.0;40.0;38.53;41.92;36.85;33.96;36.21;34.93;40.9;39.0;34.22;35.84;35.46;30.88;43.45;41.92;41.06;43.01;43.01;42.56;42.56;42.56;37.05;37.05;37.05;35.51;35.69;40.28;41.26;32.44;38.04;41.15;40.04;45.83;38.72;51.03;42.61;42.83;38.93;38.93;45.65;45.65;49.38;49.38;48.05;46.47;46.47;61.23;61.23;37.72;38.57;40.1;40.87;35.63;38.9;40.14;38.34;39.58;34.15;37.79;36.25;45.27;46.29;42.76;42.76;48.17;46.01;47.5;40.98;43.5;49.07;42.6;44.04;39.42;40.23;41.7;43.18;37.91;40.48;38.55;40.58;40.0;58.89;51.12;48.28;48.28;51.82;45.49;48.57;46.25;48.0;44.2;43.78;41.04;35.91;53.03;52.54;52.54;45.13;41.94;36.66;40.97;44.68;48.36;63.22;62.65;70.23;54.15;50.33;53.62;53.62;58.03;58.03;75.87;75.87;75.19;75.19;84.27;84.27;84.27;36.43;37.62;36.02;41.37;38.95;40.38;38.38;37.61;34.97;40.27;37.3;44.43;43.71;45.15;46.74;46.74;46.05;45.13;41.96;48.33;53.32;34.29;33.6;33.86;33.15;34.87;33.44;37.77;41.15;40.32;41.85;40.13;45.33;45.33;45.33;30.76;33.35;33.7;36.36;32.05;34.21;36.05;36.92;40.02;38.45;41.05;41.05;41.05;43.26;43.26;43.26;31.73;32.43;32.63;27.21;28.49;33.59;31.53;38.91;34.18;34.18;40.31;40.31;37.84;37.84;34.51;31.09;33.01;29.23;32.53;37.92;33.23;41.42;37.31;39.04;45.51;45.51;45.51;39.88;39.88;39.88;40.3;35.77;34.27;30.59;40.96;37.72;38.52;36.06;48.36;42.93;49.15;49.15;43.27;43.27;33.74;34.93;36.54;33.5;34.22;32.48;31.69;31.82;40.49;41.92;41.07;41.07;38.19;38.19;34.16;35.31;34.23;35.38;35.82;36.84;43.55;37.41;45.84;40.99;42.37;42.98;42.98;44.2;44.2;33.22;34.53;32.43;31.7;31.14;32.75;39.87;41.44;37.36;37.36;39.3;34.47;36.35;34.14;38.73;36.64;47.44;41.36;43.62;43.97;43.97;56.93;31.17;36.78;34.36;34.68;35.42;33.5;35.09;38.95;36.77;37.4;44.14;42.51;42.51;40.2;40.2;34.2;37.37;35.62;37.62;30.36;34.22;31.81;34.65;41.05;44.85;36.43;41.07;41.07;38.18;38.18;38.18;41.58;41.58;41.58;34.87;36.82;34.9;37.74;32.15;35.04;31.91;36.33;41.84;44.19;38.59;42.05;42.05;38.29;38.29;38.29;43.59;43.59;43.59;35.39;31.82;33.05;32.89;33.78;31.97;38.26;30.47;33.59;33.1;33.13;38.92;42.46;38.18;40.53;40.53;45.92;36.57;40.31;39.72;46.71;26.41;28.58;30.1;32.09;31.0;30.87;36.21;29.99;31.69;34.3;37.21;37.21;35.98;35.98;29.3;31.14;30.61;34.46;33.09;34.74;38.24;39.65;35.16;37.37;39.71;39.71;47.58;47.58;25.22;31.36;34.39;30.2;30.43;29.56;32.17;31.13;31.12;34.46;32.78;35.1;30.26;37.63;36.51;36.51;38.61;37.36;37.34;41.35;42.12;31.14;29.41;33.35;41.37;31.94;37.12;34.73;37.69;33.1;40.2;36.3;37.37;35.29;38.33;38.33;41.68;45.23;39.72;48.24;43.56;32.34;31.55;31.64;32.6;29.54;29.87;32.33;36.73;37.52;38.81;37.86;35.44;35.44;35.84;35.84;38.8;38.8;44.07;44.07;45.03;45.03;45.03;29.39;25.04;23.55;27.06;23.8;29.66;28.47;25.21;33.01;30.45;30.09;35.26;30.04;28.56;28.56;35.6;35.6;34.17;34.17;30.25;36.1;36.1;36.54;36.54;27.86;28.18;28.39;29.83;24.42;25.56;28.52;28.31;26.23;27.25;26.54;27.7;33.43;33.82;29.31;29.31;34.23;33.97;31.48;32.7;33.24;28.68;25.08;26.65;28.45;29.98;29.46;30.34;31.3;27.34;34.95;30.6;34.41;30.1;35.98;35.98;36.41;37.56;32.81;41.94;36.72;24.84;31.47;30.49;27.65;29.63;23.82;30.72;25.38;32.36;25.37;29.8;37.76;35.55;35.55;30.46;38.83;25.7;25.46;29.49;31.38;30.33;30.71;33.07;27.3;32.44;31.36;39.43;38.98;30.84;30.55;36.39;36.39;39.69;32.75;38.93;37.63;46.78;32.25;36.93;39.56;36.21;32.69;29.87;38.7;44.31;39.23;39.23;35.85;42.73;41.59;47.49;47.54;40.45;38.41;42.4;39.77;39.18;38.88;51.28;49.91;48.54;48.54;47.72;47.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;7;6;7;8;15;6;7;12;7;8;8;15;8;11;9;5;15;9;12;13;13;5;10;13;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;10;12;13;12;11;13;7;11 11;12;7;6;5;6;7;14;5;6;11;6;7;7;14;7;10;8;4;14;8;11;12;12;4;9;12;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;9;11;12;11;10;12;6;10 11;12;7;6;5;6;7;14;5;6;11;6;7;7;14;7;10;8;4;14;8;11;12;12;4;9;12;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;9;11;12;11;10;12;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4USS_A:ARG.23-.;4USS_A:TYR.44-.;4USS_A:VAL.45-.;4USS_A:SER.46-.;4USS_A:ALA.48-.;4USS_A:CYS.49-.;4USS_A:PRO.50-.;4USS_A:TRP.51-.;4USS_A:ALA.52-.;4USS_A:SER.53-.;4USS_A:ARG.54-.;4USS_A:CYS.55-.;4USS_A:VAL.73-.;4USS_A:PRO.75-.;4USS_A:TRP.77-.;4USS_A:THR.80-.;4USS_A:HIS.86-.;4USS_A:MET.87-.;4USS_A:GLY.88-.;4USS_A:TRP.89-.;4USS_A:ILE.112-.;4USS_A:ARG.113-.;4USS_A:TYR.116-.;4USS_A:TYR.123-.;4USS_A:GLY.125-.;4USS_A:LYS.126-.;4USS_A:TYR.127-.;4USS_A:THR.128-.;4USS_A:VAL.129-.;4USS_A:PRO.130-.;4USS_A:VAL.131-.;4USS_A:ASN.142-.;4USS_A:ASN.143-.;4USS_A:GLU.144-.;4USS_A:SER.145-.;4USS_A:SER.146-.;4USS_A:GLU.147-.;4USS_A:ILE.148-.;4USS_A:ILE.149-.;4USS_A:TYR.184-.;4USS_A:ASN.188-.;4USS_A:ASN.189-.;4USS_A:TYR.192-.;4USS_A:PHE.196-.;4USS_A:LYS.238-.;4USS_A:ARG.245-.;4USS_A:TYR.250-.;4USS_A:PHE.254-.;4USS_A:HIS.292-.;4USS_A:TYR.293-.;4USS_A:SER.296-.;4USS_A:HIS.297-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 31.0 20.0 0.0 False 41.62;36.53;32.61;37.93;31.57;36.5;34.84;35.76;40.27;41.61;44.43;42.39;39.03;46.46;45.82;45.03;41.08;57.42;62.2;48.44;43.8;41.81;49.93;53.32;55.75;54.04;49.29;49.29;43.8;41.81;55.75 41.619998931884766;36.529998779296875;32.6099967956543;37.93000030517578;31.56999969482422;36.5;34.84000015258789;35.76000213623047;40.27000045776367;41.6099967956543;44.43000030517578;42.38999938964844;39.029998779296875;46.46000289916992;45.81999969482422;45.029998779296875;41.08000183105469;57.42000198364258;62.20000076293945;48.44000244140625;43.79999923706055;41.80999755859375;49.93000030517578;53.31999969482422;55.75;54.040000915527344;49.290000915527344;49.290000915527344;43.79999923706055;41.80999755859375;55.75 37.885000228881836;37.36000061035156;36.63999938964844;36.53499984741211;36.59000015258789;36.92000198364258;37.14000129699707;37.36000061035156;38.6099967956543;36.82999801635742;36.7400016784668;38.720001220703125;37.69499969482422;35.78000259399414;34.96500015258789;40.295000076293945;40.28499984741211;40.45000076293945;41.2599983215332;40.27000045776367;36.51499938964844;37.84000015258789;36.53499984741211;36.92000198364258;36.27000045776367;40.23500061035156;39.22999954223633;40.02000045776367;38.2400016784668;36.529998779296875;35.19499969482422 False 31.0 20.0 0.0 0.3468799591064453 0.5773282051086426 2.5 0.23 0.18 0.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.29 4966.0 0.5776689831942247 39.96088405698238 38.2400016784668 2.5 2.5 3.00 4USS True 0.05 False False 4USS_GSH_B 4uss 2014-07-13 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 4uss__1__1.A__1.B 4uss 1 artifact 27 9 1.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 1.B A 2 4uss__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -1.9302000000000004;-21.354400000000002;30.28345 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C@@H](C(=O)O)N [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C@@]([H])(C(=O)O[H])N([H])[H] 295.9977309120002 -2.55315 4.0 8.0 0.0 20.0 False False True True 7 27 9 1.A_129_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_129_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_143_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_144_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_145_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_145_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_89_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;1.A_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_54_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 1.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 1.E A 4 1.A_129_111;1.A_89_71;1.A_54_36;1.A_144_126;1.A_145_127;1.A_146_128;1.A_143_125 1.A_46_28;1.A_48_30;1.A_49_31;1.A_50_32;1.A_51_33;1.A_52_34;1.A_54_36;1.A_77_59;1.A_86_68;1.A_87_69;1.A_88_70;1.A_89_71;1.A_112_94;1.A_126_108;1.A_127_109;1.A_128_110;1.A_129_111;1.A_130_112;1.A_143_125;1.A_144_126;1.A_145_127;1.A_146_128;1.A_148_130;1.A_184_166;1.A_192_174;1.A_292_274;1.A_293_275 15.0 3.71 12.0 0.75 15.0 ['N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '117', '116'] ['69.05', '22.52', '74.43'] ['32.61', '12.60', '34.08'] ['2.76', '4.80', '11.48'] ['4.76', '1.71', '0.00'] ['-155.43', '-85.31', '153.73'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.01', '9.08'] ['1.41', '1.41'] Fail GSH -1911866 332 4USS__B__GSH 0.881 0.216 42.08 1.0 20.0 1.0 A 500.0 B 2.0 . True 0.185;0.18;0.177;0.129;0.12;0.138;0.1;0.125;0.13;0.124;0.136;0.161;0.168;0.116;0.133;0.116;0.093;0.151;0.132;0.126;0.153;0.129;0.15;0.14;0.114;0.246;0.138;0.183;0.133;0.169;0.329;0.187;0.194;0.144;0.113;0.142;0.121;0.24;0.142;0.159;0.126;0.131;0.146;0.177;0.163;0.155;0.191;0.154;0.116;0.115;0.078;0.105 0.021;0.478;0.286;-0.334;-0.465;0.113;-0.75;-0.438;-0.303;-0.411;-0.629;0.568;0.136;-0.5;-0.288;-0.584;-0.949;-0.042;-0.196;-0.419;-0.216;-0.721;-0.049;-0.225;-0.46;0.589;-0.26;0.503;-0.451;0.328;2.832;0.396;0.499;-0.555;-0.582;-0.132;-0.841;1.239;-0.4;0.109;-0.499;-0.426;-0.12;0.315;-0.44;-0.377;0.671;-0.07;-0.603;-0.664;-1.126;-0.768 0.924;0.963;0.958;0.944;0.985;0.93;0.976;0.949;0.972;0.958;0.976;0.974;0.978;0.985;0.951;0.923;0.956;0.966;0.95;0.967;0.935;0.929;0.945;0.92;0.959;0.857;0.934;0.936;0.97;0.965;0.957;0.941;0.935;0.921;0.975;0.941;0.945;0.954;0.968;0.929;0.972;0.94;0.922;0.935;0.92;0.961;0.97;0.961;0.973;0.954;0.974;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 42.18;40.19;44.41;47.45;35.5;39.7;38.58;42.53;38.26;39.31;36.22;50.62;48.22;42.6;42.6;47.64;47.64;46.29;46.29;51.04;47.17;47.17;43.47;43.47;36.92;34.36;32.53;36.1;35.52;36.67;35.21;35.09;35.54;35.73;37.06;40.93;44.31;41.24;42.62;42.62;42.26;42.1;42.65;42.87;49.12;28.26;28.94;31.91;33.47;29.41;29.07;34.56;33.91;34.73;35.29;34.89;34.89;34.89;41.47;41.47;41.47;32.27;30.34;31.27;33.27;36.74;28.88;38.72;36.41;44.09;44.09;34.65;30.34;30.16;29.82;31.96;30.31;36.4;36.19;36.37;36.37;36.37;27.05;30.59;28.1;34.44;34.63;50.25;32.46;36.71;41.56;41.56;28.2;29.84;31.77;29.88;25.89;26.46;28.85;35.81;31.07;31.07;31.75;31.75;34.62;34.62;28.21;30.54;32.32;33.8;34.37;33.25;35.78;29.84;35.94;30.8;32.13;28.05;35.71;36.19;33.86;36.64;41.25;41.25;42.94;43.13;38.56;33.66;42.85;43.43;28.64;27.68;29.22;30.05;30.69;34.37;33.22;36.83;36.83;36.83;31.06;36.76;31.95;27.51;31.71;24.52;37.27;44.12;38.05;38.05;29.43;35.07;30.82;31.97;33.42;32.73;27.57;27.96;32.0;31.37;33.86;33.16;42.08;36.99;39.28;39.28;33.08;33.08;33.55;33.55;38.4;40.63;40.63;39.8;39.8;30.35;33.05;35.09;35.88;26.02;31.73;36.42;39.66;31.23;31.23;38.08;33.07;28.87;30.86;33.62;34.24;31.09;33.15;39.68;34.64;41.09;37.31;37.31;37.31;39.78;39.78;39.78;29.37;30.76;33.16;32.55;33.37;28.92;30.2;36.91;40.04;40.04;34.7;34.7;36.24;36.24;31.89;34.71;35.72;29.95;32.57;32.76;35.64;36.27;34.01;35.0;32.26;34.51;33.71;35.07;38.27;41.66;39.08;39.08;42.76;40.82;38.71;41.41;40.45;42.08;33.6;38.65;41.88;40.4;41.15;39.84;39.96;40.32;46.38;49.38;47.81;47.95;47.95;47.95;37.11;37.04;36.16;36.59;37.29;39.73;40.41;35.07;31.65;35.81;44.53;44.45;44.75;44.75;42.08;37.98;35.21;33.65;35.71;36.45;32.67;33.08;34.47;34.71;42.26;40.38;39.21;39.21;39.7;39.7;41.66;41.66;41.66;36.31;35.77;32.25;32.59;43.57;42.93;42.93;32.29;33.58;31.94;39.02;32.78;32.17;33.33;33.07;33.33;34.84;32.11;34.93;30.71;28.3;38.75;40.3;39.33;39.33;40.0;40.0;38.53;41.92;36.85;33.96;36.21;34.93;40.9;39.0;34.22;35.84;35.46;30.88;43.45;41.92;41.06;43.01;43.01;42.56;42.56;42.56;37.05;37.05;37.05;35.51;35.69;40.28;41.26;32.44;38.04;41.15;40.04;45.83;38.72;51.03;42.61;42.83;38.93;38.93;45.65;45.65;49.38;49.38;48.05;46.47;46.47;61.23;61.23;37.72;38.57;40.1;40.87;35.63;38.9;40.14;38.34;39.58;34.15;37.79;36.25;45.27;46.29;42.76;42.76;48.17;46.01;47.5;40.98;43.5;49.07;42.6;44.04;39.42;40.23;41.7;43.18;37.91;40.48;38.55;40.58;40.0;58.89;51.12;48.28;48.28;51.82;45.49;48.57;46.25;48.0;44.2;43.78;41.04;35.91;53.03;52.54;52.54;45.13;41.94;36.66;40.97;44.68;48.36;63.22;62.65;70.23;54.15;50.33;53.62;53.62;58.03;58.03;75.87;75.87;75.19;75.19;84.27;84.27;84.27;36.43;37.62;36.02;41.37;38.95;40.38;38.38;37.61;34.97;40.27;37.3;44.43;43.71;45.15;46.74;46.74;46.05;45.13;41.96;48.33;53.32;34.29;33.6;33.86;33.15;34.87;33.44;37.77;41.15;40.32;41.85;40.13;45.33;45.33;45.33;30.76;33.35;33.7;36.36;32.05;34.21;36.05;36.92;40.02;38.45;41.05;41.05;41.05;43.26;43.26;43.26;31.73;32.43;32.63;27.21;28.49;33.59;31.53;38.91;34.18;34.18;40.31;40.31;37.84;37.84;34.51;31.09;33.01;29.23;32.53;37.92;33.23;41.42;37.31;39.04;45.51;45.51;45.51;39.88;39.88;39.88;40.3;35.77;34.27;30.59;40.96;37.72;38.52;36.06;48.36;42.93;49.15;49.15;43.27;43.27;33.74;34.93;36.54;33.5;34.22;32.48;31.69;31.82;40.49;41.92;41.07;41.07;38.19;38.19;34.16;35.31;34.23;35.38;35.82;36.84;43.55;37.41;45.84;40.99;42.37;42.98;42.98;44.2;44.2;33.22;34.53;32.43;31.7;31.14;32.75;39.87;41.44;37.36;37.36;39.3;34.47;36.35;34.14;38.73;36.64;47.44;41.36;43.62;43.97;43.97;56.93;31.17;36.78;34.36;34.68;35.42;33.5;35.09;38.95;36.77;37.4;44.14;42.51;42.51;40.2;40.2;34.2;37.37;35.62;37.62;30.36;34.22;31.81;34.65;41.05;44.85;36.43;41.07;41.07;38.18;38.18;38.18;41.58;41.58;41.58;34.87;36.82;34.9;37.74;32.15;35.04;31.91;36.33;41.84;44.19;38.59;42.05;42.05;38.29;38.29;38.29;43.59;43.59;43.59;35.39;31.82;33.05;32.89;33.78;31.97;38.26;30.47;33.59;33.1;33.13;38.92;42.46;38.18;40.53;40.53;45.92;36.57;40.31;39.72;46.71;26.41;28.58;30.1;32.09;31.0;30.87;36.21;29.99;31.69;34.3;37.21;37.21;35.98;35.98;29.3;31.14;30.61;34.46;33.09;34.74;38.24;39.65;35.16;37.37;39.71;39.71;47.58;47.58;25.22;31.36;34.39;30.2;30.43;29.56;32.17;31.13;31.12;34.46;32.78;35.1;30.26;37.63;36.51;36.51;38.61;37.36;37.34;41.35;42.12;31.14;29.41;33.35;41.37;31.94;37.12;34.73;37.69;33.1;40.2;36.3;37.37;35.29;38.33;38.33;41.68;45.23;39.72;48.24;43.56;32.34;31.55;31.64;32.6;29.54;29.87;32.33;36.73;37.52;38.81;37.86;35.44;35.44;35.84;35.84;38.8;38.8;44.07;44.07;45.03;45.03;45.03;29.39;25.04;23.55;27.06;23.8;29.66;28.47;25.21;33.01;30.45;30.09;35.26;30.04;28.56;28.56;35.6;35.6;34.17;34.17;30.25;36.1;36.1;36.54;36.54;27.86;28.18;28.39;29.83;24.42;25.56;28.52;28.31;26.23;27.25;26.54;27.7;33.43;33.82;29.31;29.31;34.23;33.97;31.48;32.7;33.24;28.68;25.08;26.65;28.45;29.98;29.46;30.34;31.3;27.34;34.95;30.6;34.41;30.1;35.98;35.98;36.41;37.56;32.81;41.94;36.72;24.84;31.47;30.49;27.65;29.63;23.82;30.72;25.38;32.36;25.37;29.8;37.76;35.55;35.55;30.46;38.83;25.7;25.46;29.49;31.38;30.33;30.71;33.07;27.3;32.44;31.36;39.43;38.98;30.84;30.55;36.39;36.39;39.69;32.75;38.93;37.63;46.78;32.25;36.93;39.56;36.21;32.69;29.87;38.7;44.31;39.23;39.23;35.85;42.73;41.59;47.49;47.54;40.45;38.41;42.4;39.77;39.18;38.88;51.28;49.91;48.54;48.54;47.72;47.02 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;7;6;7;8;15;6;7;12;7;8;8;15;8;11;9;5;15;9;12;13;13;5;10;13;8;8;8;8;9;9;10;7;7;10;9;9;13;9;9;13;12;10;12;13;12;11;13;7;11 11;12;7;6;5;6;7;14;5;6;11;6;7;7;14;7;10;8;4;14;8;11;12;12;4;9;12;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;9;11;12;11;10;12;6;10 11;12;7;6;5;6;7;14;5;6;11;6;7;7;14;7;10;8;4;14;8;11;12;12;4;9;12;7;7;7;7;8;8;9;6;6;9;8;8;12;8;8;12;11;9;11;12;11;10;12;6;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4USS_A:ARG.23-.;4USS_A:TYR.44-.;4USS_A:VAL.45-.;4USS_A:SER.46-.;4USS_A:ALA.48-.;4USS_A:CYS.49-.;4USS_A:PRO.50-.;4USS_A:TRP.51-.;4USS_A:ALA.52-.;4USS_A:SER.53-.;4USS_A:ARG.54-.;4USS_A:CYS.55-.;4USS_A:VAL.73-.;4USS_A:PRO.75-.;4USS_A:TRP.77-.;4USS_A:THR.80-.;4USS_A:HIS.86-.;4USS_A:MET.87-.;4USS_A:GLY.88-.;4USS_A:TRP.89-.;4USS_A:ILE.112-.;4USS_A:ARG.113-.;4USS_A:TYR.116-.;4USS_A:TYR.123-.;4USS_A:GLY.125-.;4USS_A:LYS.126-.;4USS_A:TYR.127-.;4USS_A:THR.128-.;4USS_A:VAL.129-.;4USS_A:PRO.130-.;4USS_A:VAL.131-.;4USS_A:ASN.142-.;4USS_A:ASN.143-.;4USS_A:GLU.144-.;4USS_A:SER.145-.;4USS_A:SER.146-.;4USS_A:GLU.147-.;4USS_A:ILE.148-.;4USS_A:ILE.149-.;4USS_A:TYR.184-.;4USS_A:ASN.188-.;4USS_A:ASN.189-.;4USS_A:TYR.192-.;4USS_A:PHE.196-.;4USS_A:LYS.238-.;4USS_A:ARG.245-.;4USS_A:TYR.250-.;4USS_A:PHE.254-.;4USS_A:HIS.292-.;4USS_A:TYR.293-.;4USS_A:SER.296-.;4USS_A:HIS.297-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 31.0 20.0 0.0 False 41.62;36.53;32.61;37.93;31.57;36.5;34.84;35.76;40.27;41.61;44.43;42.39;39.03;46.46;45.82;45.03;41.08;57.42;62.2;48.44;43.8;41.81;49.93;53.32;55.75;54.04;49.29;49.29;43.8;41.81;55.75 41.619998931884766;36.529998779296875;32.6099967956543;37.93000030517578;31.56999969482422;36.5;34.84000015258789;35.76000213623047;40.27000045776367;41.6099967956543;44.43000030517578;42.38999938964844;39.029998779296875;46.46000289916992;45.81999969482422;45.029998779296875;41.08000183105469;57.42000198364258;62.20000076293945;48.44000244140625;43.79999923706055;41.80999755859375;49.93000030517578;53.31999969482422;55.75;54.040000915527344;49.290000915527344;49.290000915527344;43.79999923706055;41.80999755859375;55.75 37.885000228881836;37.36000061035156;36.63999938964844;36.53499984741211;36.59000015258789;36.92000198364258;37.14000129699707;37.36000061035156;38.6099967956543;36.82999801635742;36.7400016784668;38.720001220703125;37.69499969482422;35.78000259399414;34.96500015258789;40.295000076293945;40.28499984741211;40.45000076293945;41.2599983215332;40.27000045776367;36.51499938964844;37.84000015258789;36.53499984741211;36.92000198364258;36.27000045776367;40.23500061035156;39.22999954223633;40.02000045776367;38.2400016784668;36.529998779296875;35.19499969482422 False 31.0 20.0 0.0 0.3468799591064453 0.5773282051086426 2.5 0.23 0.18 0.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.99 2.29 4966.0 0.5776689831942247 39.96088405698238 38.2400016784668 2.5 2.5 3.00 4USS True 0.05 False False 4USS_GSH_B 4uss 2014-07-13 dimeric X-RAY DIFFRACTION TRANSFERASE 2.5 4uss__1__2.A__2.B 4uss 1 artifact 27 9 2.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 2.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 2.B A 2 4uss__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 1.9302000000000004;21.354400000000002;30.28345 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C@@H](C(=O)O)N [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C@@]([H])(C(=O)O[H])N([H])[H] 295.9977309120002 -2.55315 4.0 8.0 0.0 20.0 False False True True 7 27 9 2.A_129_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_129_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_143_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_144_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_145_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_145_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_89_type:hydrogen_bonds__donortype:Nar__acceptortype:O2__protisdon:True__sidechain:True;2.A_146_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_54_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 2.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 2.A A 1 325 CATH__3.40.30.10,CATH__1.20.1050.10 2.E A 4 2.A_129_111;2.A_89_71;2.A_54_36;2.A_144_126;2.A_145_127;2.A_146_128;2.A_143_125 2.A_46_28;2.A_48_30;2.A_49_31;2.A_50_32;2.A_51_33;2.A_52_34;2.A_54_36;2.A_77_59;2.A_86_68;2.A_87_69;2.A_88_70;2.A_89_71;2.A_112_94;2.A_126_108;2.A_127_109;2.A_128_110;2.A_129_111;2.A_130_112;2.A_143_125;2.A_144_126;2.A_145_127;2.A_146_128;2.A_148_130;2.A_184_166;2.A_192_174;2.A_292_274;2.A_293_275 15.0 3.71 12.0 0.75 15.0 ['N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '117', '116'] ['69.05', '22.52', '74.43'] ['32.61', '12.60', '34.08'] ['2.76', '4.80', '11.48'] ['4.76', '1.71', '0.00'] ['-155.43', '-85.31', '153.73'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.01', '9.08'] ['1.41', '1.41'] Fail GSH -1911913 379 1USB__C__GSH 0.923 0.119 29.52 1.0 20.0 1.0 A 1001.0 C 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;10;9;11;12;12;12;10;5;6;9;9;9;10;12;13 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;10;11;1;11;9;4;5;8;8;8;9;11;12 12;11;11;4;11;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;9;8;10;11;1;11;9;4;5;8;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1USB_A:TYR.12-.;1USB_A:PHE.13-.;1USB_A:ARG.16-.;1USB_A:GLY.17-.;1USB_A:ARG.18-.;1USB_A:MET.19-.;1USB_A:ILE.38-.;1USB_A:LEU.44-.;1USB_A:ARG.48-.;1USB_A:LEU.53-.;1USB_A:PHE.55-.;1USB_A:GLN.56-.;1USB_A:GLN.57-.;1USB_A:VAL.58-.;1USB_A:PRO.59-.;1USB_A:MET.60-.;1USB_A:LEU.68-.;1USB_A:VAL.69-.;1USB_A:GLN.70-.;1USB_A:THR.71-.;1USB_A:ARG.72-.;1USB_A:ALA.73-.;1USB_A:ILE.74-.;1USB_A:GLU.107-.;1USB_A:LEU.110-.;1USB_A:HIS.219-.;1USB_A:PHE.223-.;1USB_A:ARG.224-.;1USB_B:ARG.72-.;1USB_B:GLU.100-.;1USB_B:GLY.101-.;1USB_B:ALA.103-.;1USB_B:ASP.104-.;1USB_B:LEU.105-.;1USB_B:MET.108-.;1USB_B:LYS.130-.;1USB_B:ARG.134-.;1USB_B:TYR.135-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 21.63;25.62;22.96;19.69;29.34;25.22;25.72;28.66;31.36;29.49;30.02;32.99;28.66;32.69;37.87;33.88;34.62;32.68;34.48;32.85 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1USB True 0.0559999999999999 False False 1USB_GSH_C 1usb 2003-11-20 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.07 1usb__1__1.A_1.B__1.C 1usb 1 artifact 19 13 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.C A 2 1usb__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 78.71860000000001;30.938350000000003;14.596200000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 13 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_18_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_48_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_134_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.I A 5 1.A_72_67;1.A_48_43;1.A_18_13;1.A_71_66;1.A_57_52;1.A_58_53;1.A_70_65;1.B_130_125;1.B_104_99;1.B_134_129 1.A_12_7;1.A_13_8;1.A_18_13;1.A_44_39;1.A_48_43;1.A_55_50;1.A_56_51;1.A_57_52;1.A_58_53;1.A_59_54;1.A_69_64;1.A_70_65;1.A_71_66;1.A_72_67;1.A_74_69;1.B_100_95;1.B_104_99;1.B_130_125;1.B_134_129 15.0 3.5 18.0 1.51 23.0 ['O12,C1,CA1,N1'] ['677'] ['119.07'] ['49.54'] ['0.01'] ['4.73'] ['-25.01'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['7201', '10000', '10000', '9832'] ['1.22', '1.23', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.01', '0.00', '0.00'] ['5.42', '8.57', '8.91', '5.83'] ['1.38', '1.40', '1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'CG1,CD1,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['639', '7200', '372', '471', '85', '303'] ['113.38', '124.09', '113.04', '115.83', '109.76', '112.74'] ['3.41', '2.27', '2.23', '1.73', '2.06', '3.47'] ['0.01', '0.01', '0.02', '0.01', '0.03', '0.05'] ['2.47', '-3.07', '-2.09', '2.28', '-2.39', '2.76'] ['121.81', '117.11', '108.36', '119.78', '104.83', '122.34'] Fail GSH -1911915 381 1USB__F__GSH 0.936 0.102 29.65 1.0 20.0 1.0 B 1001.0 F 2.0 . True 0.168;0.16;0.135;0.129;0.11;0.156;0.134;0.159;0.119;0.117;0.096;0.17;0.074;0.068;0.082;0.068;0.116;0.121;0.124;0.098;0.098;0.083;0.087;0.075;0.087;0.099;0.123;0.119;0.122;0.182;0.089;0.135;0.146;0.125;0.28;0.19;0.121 0.304;0.052;0.332;0.24;-0.342;0.554;0.211;-0.04;-0.419;-0.015;-0.459;1.027;-1.084;-0.798;-0.966;-1.0;-0.248;-0.151;-0.346;-0.615;-0.461;-0.892;-0.74;-0.757;-0.651;-0.595;-0.014;-0.358;0.046;0.511;-0.504;0.141;-0.139;-0.071;2.611;1.268;0.014 0.972;0.929;0.957;0.959;0.93;0.952;0.915;0.91;0.916;0.892;0.962;0.937;0.983;0.959;0.965;0.987;0.912;0.913;0.915;0.964;0.965;0.959;0.965;0.96;0.972;0.968;0.966;0.981;0.974;0.946;0.981;0.979;0.881;0.944;0.601;0.863;0.841 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.93;15.82;16.43;17.85;15.72;17.96;19.45;20.76;25.26;25.11;25.53;16.47;17.31;17.81;17.83;17.27;18.38;21.44;22.2;26.43;19.04;19.23;20.19;21.11;26.45;27.98;28.21;29.41;28.08;28.96;29.87;31.17;30.15;29.86;31.21;31.23;32.01;32.47;33.65;35.0;34.91;33.99;34.14;34.07;33.97;45.33;46.33;48.66;48.71;45.91;44.46;42.44;44.37;39.93;39.43;38.12;37.17;39.05;40.89;41.46;42.96;43.75;32.29;31.63;29.92;31.29;30.5;32.22;30.92;33.12;33.64;29.68;33.02;28.8;27.5;26.92;24.93;27.52;27.85;27.84;25.96;28.64;25.75;28.06;25.53;24.86;25.33;26.15;27.02;24.79;22.89;22.14;23.03;20.6;20.87;19.96;18.69;27.69;28.7;28.77;28.25;29.64;33.79;36.19;36.74;37.65;36.45;36.68;22.06;21.72;20.3;19.08;22.59;25.41;25.74;26.69;26.71;27.32;26.24;20.47;20.44;20.46;19.54;19.36;19.61;18.69;19.44;19.02;21.24;25.35;27.36;31.72;30.99;31.21;18.42;18.1;17.57;17.76;19.23;17.36;21.55;22.88;36.69;37.75;38.89;36.84;37.5;37.82;36.55;37.44;40.56;40.48;40.58;39.27;39.66;40.68;39.62;39.97;33.32;34.33;34.74;34.9;33.94;35.51;34.93;37.36;41.08;42.01;40.07;26.82;25.71;24.97;23.99;25.76;24.02;23.66;23.4;21.02;20.09;20.96;22.24;19.23;17.96;21.27;15.97;21.6;14.42;18.09;22.99;21.91;22.03;21.21;23.09;25.12;24.93;24.33;23.92;21.59;21.82;20.55;20.79;21.31;23.26;21.46;21.21;20.58;20.9;20.42;20.6;22.53;21.11;20.25;21.47;20.98;20.34;21.27;23.37;27.25;25.02;24.47;23.98;22.62;23.08;24.54;26.59;27.11;26.21;21.76;21.44;21.07;21.65;21.91;20.57;21.04;19.18;17.99;17.71;15.95;18.37;20.25;18.24;20.57;21.69;17.1;17.64;17.39;15.47;18.97;22.55;20.91;15.34;16.65;16.83;16.71;16.99;17.0;19.76;18.87;26.05;27.47;25.35;16.38;16.25;16.31;14.64;16.17;16.07;15.9;16.44;16.84;15.61;15.76;16.66;18.52;25.45;27.4;28.01;26.62;27.59;31.85;34.68;34.4;36.85;31.56;32.1;33.3;32.93;32.33;33.28;35.78;32.82;77.9;78.34;78.43;78.33;78.61;80.04;80.53;81.02;81.34;81.57;77.49;77.43;77.2;77.21;77.32;77.38;77.56;76.99;76.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;9;10;12;13;13;12;12;5;12;9;9;9;12;9;12;10;8;8;9;9;8;10;8;12;6;9;10;9;11;9;12 11;9;4;5;8;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;7;7;8;8;7;9;7;11;5;8;9;8;10;8;1 11;9;4;5;8;8;8;9;11;12;12;11;11;4;11;8;8;8;11;8;11;9;7;7;8;8;7;9;7;11;5;8;9;8;10;8;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1USB_A:ARG.72-.;1USB_A:GLU.100-.;1USB_A:GLY.101-.;1USB_A:ALA.103-.;1USB_A:ASP.104-.;1USB_A:LEU.105-.;1USB_A:MET.108-.;1USB_A:LYS.130-.;1USB_A:ARG.134-.;1USB_A:TYR.135-.;1USB_B:TYR.12-.;1USB_B:PHE.13-.;1USB_B:ARG.16-.;1USB_B:GLY.17-.;1USB_B:ARG.18-.;1USB_B:MET.19-.;1USB_B:ILE.38-.;1USB_B:LEU.44-.;1USB_B:ARG.48-.;1USB_B:LEU.53-.;1USB_B:PHE.55-.;1USB_B:GLN.57-.;1USB_B:VAL.58-.;1USB_B:PRO.59-.;1USB_B:MET.60-.;1USB_B:LEU.68-.;1USB_B:VAL.69-.;1USB_B:GLN.70-.;1USB_B:THR.71-.;1USB_B:ARG.72-.;1USB_B:ALA.73-.;1USB_B:ILE.74-.;1USB_B:GLU.107-.;1USB_B:LEU.110-.;1USB_B:HIS.219-.;1USB_B:ILE.222-.;1USB_B:PHE.223-. 0.0 0.0 1.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 20.72;24.57;22.16;21.88;25.93;22.03;25.4;26.26;27.8;28.05;29.56;31.17;31.92;30.87;35.64;32.38;37.8;38.21;41.05;39.67 20.720001220703125;24.56999969482422;22.15999984741211;21.8799991607666;25.93000030517578;22.030000686645508;25.399999618530273;26.260000228881836;27.799999237060547;28.049999237060547;29.559999465942383;31.170000076293945;31.920000076293945;30.869998931884766;35.63999938964844;32.380001068115234;37.79999923706055;38.209999084472656;41.04999923706055;39.66999816894531 22.81999969482422;21.515000343322754;21.21000099182129;21.160000801086426;21.225001335144043;22.09500026702881;21.90999984741211;22.539999961853027;24.56999969482422;22.889999389648438;23.649999618530273;24.125;24.175000190734863;23.59000015258789;22.960000038146973;27.35999870300293;29.68000030517578;30.869998931884766;31.545000076293945;29.559999465942383 False 20.0 20.0 0.0 0.1952495574951172 0.8670532703399658 2.07 0.2450 0.189 3.34 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.53 5.92 3876.0 1.613493117234582 30.909888355205585 26.535000801086422 2.07 2.07 2.430 1USB True 0.0559999999999999 False False 1USB_GSH_F 1usb 2003-11-20 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.07 1usb__1__1.A_1.B__1.F 1usb 1 artifact 18 12 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.F B 2 1usb__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 72.0926;9.71115;18.9524 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 12 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_134_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_18_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_48_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.A;1.B A;B 1;1 225;225 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8042707,SCOP2B__8042708,Pfam__PF02798,Pfam__PF00043,UniProt__P08263 1.J;1.I B;A 5;5 1.B_70_65;1.B_71_66;1.B_48_43;1.B_57_52;1.B_18_13;1.B_72_67;1.B_58_53;1.A_134_129;1.A_104_99 1.A_100_95;1.A_104_99;1.A_130_125;1.A_134_129;1.B_12_7;1.B_13_8;1.B_18_13;1.B_44_39;1.B_48_43;1.B_56_51;1.B_57_52;1.B_58_53;1.B_59_54;1.B_69_64;1.B_70_65;1.B_71_66;1.B_72_67;1.B_74_69 15.0 3.28 18.0 1.37 23.0 ['O12,C1,CA1,N1'] ['677'] ['118.23'] ['48.94'] ['0.12'] ['4.28'] ['-26.14'] ['O11,C1', 'OE1,CD1', 'O2,C2', 'O31,C3'] ['7201', '10000', '10000', '9832'] ['1.22', '1.23', '1.23', '1.22'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['4.86', '6.97', '9.12', '5.91'] ['1.37', '1.37', '1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CD1,N2', 'OE1,CD1,N2'] ['639', '7200', '471', '1899'] ['113.38', '124.09', '115.83', '122.95'] ['3.41', '2.27', '1.73', '1.69'] ['0.07', '0.03', '0.26', '0.01'] ['2.42', '-2.36', '2.67', '-2.03'] ['121.63', '118.72', '120.46', '119.53'] Fail GSH -1922453 208 2PMT__E__GSH 1.0 A 204.0 E 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 5.0;6.35;8.92;8.85;4.79;6.63;10.47;7.73;9.32;8.55;9.69;8.27;8.38;8.07;11.97;14.77;6.95;6.29;3.09;5.02;2.85;8.04;8.84;9.83;11.21;8.99;5.53;9.77;23.12;10.75;8.26;7.81;10.89;6.61;13.15;5.51;7.14;3.55;6.93;5.57;7.96;2.44;6.48;4.75;2.04;2.0;2.0;2.0;5.22;6.14;7.21;8.41;12.02;6.53;2.0;9.35;15.63;17.57;18.95;13.85;16.78;16.33;16.28;14.8;22.14;19.62;20.29;19.57;20.46;28.72;29.82;27.75;19.66;20.76;21.16;22.1;16.32;18.45;12.43;14.18;22.14;26.06;27.01;26.68;29.74;35.51;45.29;54.19;56.07;57.15;51.61;22.4;21.1;19.9;17.2;22.05;26.53;27.37;24.37;27.02;20.14;17.99;18.77;20.9;15.48;14.5;11.96;8.94;9.62;5.69;10.49;12.19;11.48;13.24;5.77;12.78;9.91;10.69;10.03;9.45;6.55;8.8;13.8;5.22;4.02;2.0;3.93;2.0;13.03;8.28;9.77;11.9;5.82;5.29;3.55;2.0;4.93;4.49;5.64;7.32;6.16;2.0;4.47;4.21;7.18;2.0;2.26;3.23;7.61;6.15;6.58;7.75;4.21;2.0;5.98;6.02;5.53;3.39;3.74;9.08;2.55;4.2;3.57;2.0;2.26;2.0;2.0;5.96;2.0;2.0;2.0;2.0;10.41;2.64;2.0;2.0;2.27;5.6;2.0;2.0;2.0;2.0;4.83;2.78;5.66;4.71;2.0;2.0;4.64;2.01;2.28;3.44;2.0;2.48;5.2;6.0;5.2;7.77;2.0;6.01;2.0;2.0;2.0;2.0;3.04;6.22;3.71;3.36;4.31;2.0;6.4;5.1;3.25;4.11;2.88;2.0;2.0;5.98;2.0;2.0;2.0;6.42;2.0;2.93;6.31;3.17;4.92;2.92;15.26;2.0;2.53;2.0;2.0;2.42;5.32;4.19;2.0;5.42;2.04;4.48;3.87;4.25;4.75;9.35;12.73;18.77;21.49;22.44;10.38;13.11;11.17;15.29;6.12;10.21;14.6;18.62;23.17;26.39;16.76;16.3;17.56;13.32;15.48;13.92;16.07;4.6;2.0;3.1;2.65;2.0;4.54;3.39;2.0;2.0;2.0;2.01;2.0;5.66;4.93;4.26;3.0;3.52;5.47;3.83;3.88;4.96;5.57;5.85;2.59;8.1;7.97;2.0;13.69;12.02;12.05;12.8;8.86;11.51;12.75;8.29;10.84;10.89;10.34;13.85;12.41;12.31;4.05;3.33;4.66;8.05;2.59;2.7;5.14;4.25;6.57;2.0;2.0;3.17;8.54;2.97;4.44;6.32;5.71;2.13;4.61;4.03;3.29;6.51;3.85;5.96;2.0;2.0;2.22;2.0;3.48;4.9;7.06;9.17;5.95;6.71;3.3;2.0;4.29;2.0;2.2;7.89;2.0;2.5;2.54;5.64;9.04;5.03;4.44;4.0;3.46;2.55;6.17;5.49;6.68;11.24;11.65;10.9;6.11;4.1;2.0;2.0;2.63;4.4;2.91;9.37;7.83;8.4;11.43;7.48;8.52;10.69;16.77;15.46 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;5;7;7;7;9;8;9;9;9;12;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15;10;9;12;9;6;7;10;8;10 12;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14;9;8;11;8;5;6;9;7;9 12;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14;9;8;11;8;5;6;9;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PMT_A:TYR.5-.;2PMT_A:THR.6-.;2PMT_A:GLY.8-.;2PMT_A:SER.9-.;2PMT_A:CYS.10-.;2PMT_A:SER.11-.;2PMT_A:LEU.12-.;2PMT_A:PRO.14-.;2PMT_A:ILE.30-.;2PMT_A:ASP.31-.;2PMT_A:LEU.32-.;2PMT_A:ARG.33-.;2PMT_A:LYS.35-.;2PMT_A:PHE.43-.;2PMT_A:ASN.47-.;2PMT_A:LYS.49-.;2PMT_A:GLY.50-.;2PMT_A:GLN.51-.;2PMT_A:VAL.52-.;2PMT_A:PRO.53-.;2PMT_A:VAL.54-.;2PMT_A:THR.64-.;2PMT_A:GLU.65-.;2PMT_A:GLY.66-.;2PMT_A:VAL.67-.;2PMT_A:ALA.68-.;2PMT_A:ILE.69-.;2PMT_A:LEU.98-.;2PMT_A:LEU.101-.;2PMT_A:ALA.102-.;2PMT_A:SER.103-.;2PMT_A:HIS.106-.;2PMT_A:LYS.107-.;2PMT_A:SER.110-.;2PMT_A:PHE.113-.;2PMT_A:TYR.157-.;2PMT_A:THR.160-.;2PMT_A:LEU.161-.;2PMT_A:TRP.164-.;2PMT_B:GLU.96-.;2PMT_B:ASN.99-.;2PMT_B:PHE.100-.;2PMT_B:LEU.101-.;2PMT_B:ALA.102-.;2PMT_B:SER.103-.;2PMT_B:GLU.104-.;2PMT_B:VAL.105-.;2PMT_B:LYS.132-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 25.8;20.52;21.04;21.75;24.13;20.92;21.27;20.88;19.21;21.49;19.45;20.9;17.97;15.93;17.23;25.11;30.03;35.13;40.34;34.03 25.799999237060547;20.520000457763672;21.040000915527344;21.75;24.130001068115234;20.920000076293945;21.270000457763672;20.8799991607666;19.21000099182129;21.489999771118164;19.44999885559082;20.899999618530273;17.969999313354492;15.929999351501465;17.23000144958496;25.110000610351562;30.030000686645508;35.12999725341797;40.34000015258789;34.029998779296875 4.440000057220459;5.125;5.03000020980835;4.539999961853027;5.03000020980835;5.455000162124634;6.5950000286102295;7.78000020980835;8.805000305175781;10.029999732971191;9.769999504089355;10.029999732971191;8.964999675750732;8.610000133514404;8.150000095367432;11.899999618530273;14.180000305175781;16.31999969482422;18.209999084472656;19.44999885559082 False 20.0 20.0 0.0 0.2763807773590088 1.1212847232818604 2.7 0.24 0.21 8.18 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 6460.0 2.301133819280285 12.315274062946484 10.224999904632568 2.7 2.7 3.1 2PMT False 0.03 2PMT_GSH_E 2pmt 1998-04-28 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.7 2pmt__1__1.A_1.B__1.E 2pmt 1 artifact 24 8 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.E A 2 2pmt__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 18.590249999999997;58.125800000000005;11.400749999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:G:SG2;GSH:H:SG2;CYS:D:SG;CYS:C:SG;CYS:A:SG;GSH:E:SG2 False True True 7 24 8 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A_66_65;1.A_65_64;1.A_106_105;1.A_35_34;1.A_52_51;1.B_103_102;1.B_104_103 1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_102_101;1.A_106_105;1.A_107_106;1.A_110_109;1.A_157_156;1.A_164_163;1.B_99_98;1.B_100_99;1.B_103_102;1.B_104_103 14.0 0.47 12.0 0.8 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.49'] ['14.87'] ['2.85'] ['3.74'] ['-135.76'] GSH -1922454 209 2PMT__F__GSH 1.0 B 204.0 F 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.78;2.0;2.57;4.58;2.0;2.0;6.92;8.99;9.19;2.0;2.0;5.37;4.77;2.97;2.0;3.72;4.84;2.52;4.94;9.15;9.76;2.36;6.31;4.61;2.0;2.8;2.0;2.47;6.4;5.1;3.25;4.11;2.88;2.0;2.0;5.98;2.0;2.0;2.0;6.42;2.0;2.93;6.31;3.17;4.92;2.92;15.26;5.14;3.65;3.4;5.24;2.0;3.63;6.44;9.14;8.46;2.0;2.0;2.0;2.0;2.66;2.0;2.0;5.35;6.43;6.19;6.99;5.04;6.82;11.29;10.07;10.89;4.85;9.56;9.07;9.87;9.14;13.12;8.37;9.34;8.62;10.93;11.61;9.95;7.41;8.04;4.73;5.71;18.09;7.44;8.68;9.17;12.98;11.36;14.65;6.51;3.89;5.84;5.1;3.85;15.8;2.97;2.75;2.0;9.49;3.95;6.01;2.0;2.39;8.61;5.73;5.9;6.75;5.07;2.44;4.93;15.32;14.89;16.35;12.19;14.5;12.6;3.67;13.57;19.49;17.83;16.2;17.03;21.9;27.4;28.0;28.85;14.86;15.92;18.7;18.42;15.44;13.55;12.69;9.07;21.44;23.39;24.02;24.28;31.1;38.96;46.9;52.35;55.05;56.23;51.34;21.84;19.01;17.93;19.19;21.9;25.89;24.06;22.34;25.13;15.53;10.72;10.39;12.44;10.05;7.91;9.12;4.87;7.13;5.16;2.0;12.53;10.54;11.71;4.91;5.88;7.46;6.83;6.06;7.78;6.57;8.23;12.44;2.82;3.1;6.69;2.0;2.0;7.48;9.51;8.45;11.25;7.9;6.7;4.86;2.0;5.07;4.46;8.23;11.49;5.31;2.06;4.08;5.07;2.0;3.68;2.14;2.0;6.01;4.42;2.0;2.0;7.66;2.0;2.0;6.33;3.52;4.21;2.0;6.65;4.83;8.12;2.0;2.0;2.0;2.0;2.0;5.93;2.0;5.91;4.99;2.43;4.25;2.0;2.0;2.0;4.43;2.62;2.0;2.0;3.49;2.79;3.95;2.0;5.87;2.36;2.0;3.4;2.0;6.17;3.71;3.99;5.25;5.25;3.86;2.0;2.0;2.0;2.0;3.35;2.0;2.0;2.25;2.0;2.0;5.37;4.28;4.52;4.36;3.6;3.48;4.9;7.06;9.17;5.95;6.71;3.3;2.0;4.29;2.0;2.2;7.89;2.0;2.5;2.54;5.64;9.04;5.03;4.44;2.0;2.23;2.02;2.0;2.0;2.57;2.0;2.0;8.76;2.47;6.24;3.34;7.0;11.16;7.02;15.93;16.14;16.5;21.85;9.45;12.03;12.97;11.36;10.93;17.73;15.77;18.99;22.28;24.43;15.22;16.1;18.92;13.98;18.91;13.27;14.3;8.07;4.61;4.1;7.65;4.12;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.0;3.1;5.23;6.34;2.55;2.69;2.0;7.0;3.15;6.73;4.82;3.55;3.23;2.0;3.26;11.52;13.1;10.78;13.25;12.26;11.0;8.63;12.95;13.9;14.05;10.03;13.06;7.01;11.27 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;6;7;10;8;10;8;5;7;7;7;9;8;9;9;9;12;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15 9;8;11;8;5;6;9;7;9;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 9;8;11;8;5;6;9;7;9;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PMT_A:GLU.96-.;2PMT_A:ASN.99-.;2PMT_A:PHE.100-.;2PMT_A:LEU.101-.;2PMT_A:ALA.102-.;2PMT_A:SER.103-.;2PMT_A:GLU.104-.;2PMT_A:VAL.105-.;2PMT_A:LYS.132-.;2PMT_B:THR.6-.;2PMT_B:GLY.8-.;2PMT_B:SER.9-.;2PMT_B:CYS.10-.;2PMT_B:SER.11-.;2PMT_B:LEU.12-.;2PMT_B:PRO.14-.;2PMT_B:ILE.30-.;2PMT_B:ASP.31-.;2PMT_B:LEU.32-.;2PMT_B:ARG.33-.;2PMT_B:LYS.35-.;2PMT_B:PHE.43-.;2PMT_B:ASN.47-.;2PMT_B:LYS.49-.;2PMT_B:GLY.50-.;2PMT_B:GLN.51-.;2PMT_B:VAL.52-.;2PMT_B:PRO.53-.;2PMT_B:VAL.54-.;2PMT_B:THR.64-.;2PMT_B:GLU.65-.;2PMT_B:GLY.66-.;2PMT_B:VAL.67-.;2PMT_B:ALA.68-.;2PMT_B:ILE.69-.;2PMT_B:LEU.98-.;2PMT_B:LEU.101-.;2PMT_B:ALA.102-.;2PMT_B:SER.103-.;2PMT_B:HIS.106-.;2PMT_B:LYS.107-.;2PMT_B:SER.110-.;2PMT_B:PHE.113-.;2PMT_B:TYR.157-.;2PMT_B:THR.160-.;2PMT_B:LEU.161-.;2PMT_B:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 25.84;22.41;21.73;25.21;22.07;18.24;20.7;19.17;23.52;18.53;19.51;19.93;16.87;17.16;11.0;23.37;28.07;31.82;34.97;37.45 25.84000015258789;22.40999984741211;21.73000144958496;25.21000099182129;22.06999969482422;18.240001678466797;20.700000762939453;19.170000076293945;23.520000457763672;18.530000686645508;19.510000228881836;19.93000030517578;16.869998931884766;17.15999984741211;11.0;23.369998931884766;28.06999969482422;31.81999969482422;34.970001220703125;37.45000076293945 3.8350000381469727;4.460000038146973;4.445000171661377;4.079999923706055;3.950000047683716;4.930000066757202;6.4750001430511475;8.039999961853027;8.570000171661377;8.460000038146973;9.170000076293945;9.105000019073486;8.914999961853027;9.15500020980835;8.914999961853027;11.489999771118164;12.905000686645508;14.205000400543213;16.869998931884766;15.679999828338623 False 20.0 20.0 0.0 0.2660534381866455 1.1212847232818604 2.7 0.24 0.21 8.18 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 6460.0 2.301133819280285 12.315274062946484 10.224999904632568 2.7 2.7 3.1 2PMT False 0.03 2PMT_GSH_F 2pmt 1998-04-28 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.7 2pmt__1__1.A_1.B__1.F 2pmt 1 artifact 24 7 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.F B 2 2pmt__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 15.252500000000001;52.704750000000004;-9.0228 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 True GSH:F:SG2;GSH:G:SG2;GSH:H:SG2;CYS:B:SG;CYS:D:SG;CYS:C:SG;CYS:A:SG;GSH:E:SG2 False True True 6 24 7 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.A;1.B A;B 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.B_66_65;1.B_52_51;1.B_35_34;1.B_106_105;1.B_65_64;1.A_103_102 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 14.0 0.45 12.0 0.87 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.61'] ['14.94'] ['3.11'] ['3.74'] ['-136.02'] ['CA3,N3,C2'] ['302'] ['122.34'] ['1.44'] ['0.06'] ['-2.07'] ['119.35'] ['C2'] ['2.49'] ['0.42'] ['85'] GSH -1922455 210 2PMT__G__GSH 1.0 C 204.0 G 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 2.0;5.43;4.88;4.47;10.74;9.51;4.8;7.56;4.67;9.13;4.72;8.42;5.93;7.08;8.4;6.04;5.33;5.08;11.39;7.8;5.99;4.39;7.73;7.83;7.53;7.54;9.79;13.88;5.63;12.0;4.04;6.5;2.89;4.56;11.59;6.05;6.86;7.09;4.84;9.61;19.4;5.98;7.22;7.03;7.36;6.31;13.66;4.02;5.34;3.19;2.36;2.0;8.68;2.0;4.5;3.79;2.0;4.97;5.26;4.07;4.37;4.66;5.74;6.07;6.26;3.86;2.0;2.3;15.54;15.44;16.34;13.61;15.94;12.98;11.02;10.92;18.37;17.84;18.14;14.33;20.7;28.08;31.33;28.17;17.05;17.57;18.05;19.3;17.45;13.64;18.94;9.91;21.09;24.37;24.87;24.83;27.84;33.47;44.71;52.94;54.33;53.86;52.97;21.02;20.74;18.89;17.4;23.64;25.27;22.03;23.28;26.62;17.16;14.6;16.76;14.94;12.46;11.11;10.43;6.25;6.86;5.03;3.32;9.36;7.86;10.73;6.59;9.75;4.91;5.33;4.86;8.73;9.27;8.47;11.2;5.44;2.0;4.61;2.0;2.0;9.97;7.75;8.43;9.35;7.92;6.09;2.01;2.0;3.45;2.5;6.14;10.66;4.28;2.0;3.75;5.81;11.63;2.0;2.92;2.0;8.64;5.46;4.15;6.7;4.29;2.0;2.85;4.73;4.99;4.89;2.0;6.68;9.48;8.19;3.93;2.0;2.0;2.0;2.0;5.97;2.0;2.0;2.0;2.0;8.19;2.0;2.0;2.0;2.0;2.0;2.0;2.0;2.56;2.0;4.36;2.55;3.2;6.9;2.0;2.0;2.15;2.0;2.16;2.0;2.0;2.0;4.89;2.51;5.46;4.86;2.0;4.14;2.0;2.0;2.08;2.0;2.67;2.41;5.36;2.0;3.0;2.0;5.17;4.98;5.45;6.81;5.99;2.83;2.0;2.0;2.55;2.0;2.0;7.23;2.0;4.15;2.08;2.05;5.64;2.0;8.92;4.41;2.0;3.72;2.84;5.04;5.29;2.05;3.55;2.0;2.0;6.76;5.16;9.11;10.13;2.87;13.91;20.25;21.93;21.38;8.85;10.15;9.6;12.83;9.65;19.41;17.08;18.51;22.73;28.08;15.5;16.49;16.87;13.47;17.59;13.69;8.82;5.08;2.0;2.41;4.37;2.0;2.34;2.0;2.76;2.0;2.0;3.26;3.03;5.06;4.49;2.62;6.73;4.26;3.79;2.0;3.6;4.09;7.81;8.48;3.94;9.13;7.13;7.75;14.03;12.8;13.16;16.9;5.14;8.61;12.69;11.51;11.82;11.51;8.88;11.08;10.45;8.74;2.0;3.83;5.66;7.86;6.66;2.0;3.74;3.3;5.75;5.66;2.0;6.16;3.09;2.0;4.22;3.51;6.73;4.5;5.68;2.78;2.41;2.95;2.0;3.17;2.23;2.0;5.09;3.3;2.0;4.16;4.18;4.54;2.31;3.6;5.28;2.0;2.0;2.0;4.33;4.73;2.0;2.91;2.0;3.12;6.83;3.11;13.29;2.0;2.53;3.43;3.99;4.23;4.33;10.87;9.74;12.44;6.98;5.81;5.07;5.73;4.33;4.35;5.49;3.38;7.35;9.43;5.88;7.86;7.62;11.83;15.8;9.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;8;5;7;7;7;9;8;9;9;9;12;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15;10;9;12;9;6;7;10;8;10 12;12;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14;9;8;11;8;5;6;9;7;9 12;12;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14;9;8;11;8;5;6;9;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PMT_C:TYR.4-.;2PMT_C:TYR.5-.;2PMT_C:THR.6-.;2PMT_C:GLY.8-.;2PMT_C:SER.9-.;2PMT_C:CYS.10-.;2PMT_C:SER.11-.;2PMT_C:LEU.12-.;2PMT_C:PRO.14-.;2PMT_C:ILE.30-.;2PMT_C:ASP.31-.;2PMT_C:LEU.32-.;2PMT_C:ARG.33-.;2PMT_C:LYS.35-.;2PMT_C:PHE.43-.;2PMT_C:ASN.47-.;2PMT_C:LYS.49-.;2PMT_C:GLY.50-.;2PMT_C:GLN.51-.;2PMT_C:VAL.52-.;2PMT_C:PRO.53-.;2PMT_C:VAL.54-.;2PMT_C:THR.64-.;2PMT_C:GLU.65-.;2PMT_C:GLY.66-.;2PMT_C:VAL.67-.;2PMT_C:ALA.68-.;2PMT_C:ILE.69-.;2PMT_C:LEU.98-.;2PMT_C:LEU.101-.;2PMT_C:ALA.102-.;2PMT_C:SER.103-.;2PMT_C:HIS.106-.;2PMT_C:LYS.107-.;2PMT_C:SER.110-.;2PMT_C:PHE.113-.;2PMT_C:TYR.157-.;2PMT_C:THR.160-.;2PMT_C:LEU.161-.;2PMT_C:TRP.164-.;2PMT_D:GLU.96-.;2PMT_D:ASN.99-.;2PMT_D:PHE.100-.;2PMT_D:LEU.101-.;2PMT_D:ALA.102-.;2PMT_D:SER.103-.;2PMT_D:GLU.104-.;2PMT_D:VAL.105-.;2PMT_D:LYS.132-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 22.5;21.34;20.72;20.36;22.75;18.82;17.15;18.46;20.89;20.75;19.54;20.08;17.49;18.91;10.67;24.91;30.09;31.38;33.94;39.26 22.5;21.34000015258789;20.720001220703125;20.35999870300293;22.75;18.81999969482422;17.149999618530273;18.459999084472656;20.889999389648438;20.75;19.540000915527344;20.079999923706055;17.489999771118164;18.90999984741211;10.670000076293945;24.90999984741211;30.09000015258789;31.3799991607666;33.94000244140625;39.26000213623047 3.440000057220459;4.150000095367432;3.649999976158142;4.139999866485596;3.549999952316284;4.5;6.115000009536743;7.640000104904175;8.739999771118164;8.680000305175781;8.710000038146973;9.350000381469727;8.429999351501465;8.53499984741211;7.555000066757202;11.199999809265137;12.820000171661377;17.049999237060547;17.809999465942383;17.469999313354492 False 20.0 20.0 0.0 0.2822256088256836 1.1212847232818604 2.7 0.24 0.21 8.18 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 6460.0 2.301133819280285 12.315274062946484 10.224999904632568 2.7 2.7 3.1 2PMT False 0.03 2PMT_GSH_G 2pmt 1998-04-28 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.7 2pmt__2__1.C_1.D__1.G 2pmt 2 artifact 24 7 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.G C 2 2pmt__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 15.671299999999999;65.93519999999998;51.63199999999999 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:G:SG2;CYS:D:SG;CYS:C:SG;GSH:H:SG2 False True True 6 24 7 1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C_66_65;1.C_65_64;1.C_106_105;1.C_35_34;1.C_52_51;1.D_103_102 1.C_9_8;1.C_10_9;1.C_11_10;1.C_32_31;1.C_35_34;1.C_49_48;1.C_50_49;1.C_51_50;1.C_52_51;1.C_53_52;1.C_64_63;1.C_65_64;1.C_66_65;1.C_67_66;1.C_102_101;1.C_106_105;1.C_107_106;1.C_110_109;1.C_157_156;1.C_164_163;1.D_99_98;1.D_100_99;1.D_103_102;1.D_104_103 14.0 0.45 12.0 0.86 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.37'] ['14.80'] ['2.59'] ['4.02'] ['-135.50'] GSH -1922456 211 2PMT__H__GSH 1.0 D 204.0 H 2.0 . True nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 3.33;2.07;2.0;4.82;3.83;3.02;7.74;8.22;13.03;5.76;2.0;5.81;3.38;2.0;2.0;2.0;2.0;3.09;5.04;7.05;3.58;2.0;2.0;4.13;2.54;2.0;2.22;2.0;5.17;4.98;5.45;6.81;5.99;2.83;2.0;2.0;2.55;2.0;2.0;7.23;2.0;4.15;2.08;2.05;5.64;2.0;8.92;3.62;3.51;2.88;7.75;2.0;4.22;4.28;8.99;10.6;4.4;2.0;3.89;3.28;2.76;2.0;2.0;8.61;5.46;6.84;5.27;4.64;3.49;7.56;9.97;8.72;6.72;9.19;8.42;11.61;10.12;10.51;5.81;5.33;8.26;10.01;14.76;10.59;7.93;7.47;2.0;5.37;16.05;9.35;8.32;8.06;11.5;6.24;10.92;3.39;5.1;2.0;2.0;3.72;9.48;2.0;2.0;4.11;7.37;2.0;3.64;2.0;2.67;5.16;5.86;6.33;7.9;3.57;2.49;3.85;17.85;15.58;15.17;12.0;15.25;14.86;9.82;14.42;18.81;19.08;19.09;17.1;21.59;23.99;26.47;25.23;18.32;17.82;19.49;21.97;17.14;13.88;10.41;15.79;18.96;23.03;23.16;22.06;30.02;39.83;45.84;51.96;54.24;54.52;51.96;20.6;18.72;17.12;15.62;22.97;24.08;24.59;22.26;25.42;15.21;10.32;12.58;11.52;7.96;6.58;8.44;4.74;7.29;2.0;2.0;11.62;6.61;9.19;6.31;6.45;8.45;2.05;3.93;7.73;7.22;7.33;9.42;6.42;2.0;2.0;2.0;2.0;7.56;4.7;6.06;5.22;9.19;5.34;6.21;5.03;4.17;7.64;8.11;9.32;3.81;2.76;3.0;2.99;6.35;2.0;2.0;3.81;5.58;4.58;4.64;4.03;8.02;2.12;2.0;5.6;2.0;2.0;6.1;5.81;3.38;9.69;2.08;2.0;2.56;2.0;2.0;5.5;2.0;3.96;2.0;2.0;3.07;2.0;5.04;2.0;2.0;2.87;2.0;2.3;4.75;4.76;2.34;2.0;2.0;2.0;2.0;4.3;2.0;2.0;3.5;2.78;2.0;2.43;5.3;3.0;2.79;2.75;2.0;2.0;2.0;2.24;2.11;2.0;2.1;3.36;6.61;4.91;2.0;4.33;2.0;4.16;4.18;4.54;2.31;3.6;5.28;2.0;2.0;2.0;4.33;4.73;2.0;2.91;2.0;3.12;6.83;3.11;13.29;4.4;5.41;8.17;8.35;3.84;3.25;2.0;2.0;3.01;5.92;9.73;2.0;4.3;9.43;10.38;16.05;15.18;14.84;17.32;10.45;10.86;12.78;14.2;7.11;14.07;17.17;17.59;24.56;26.66;12.41;15.1;14.62;13.79;15.54;14.06;12.62;5.29;3.2;2.74;5.62;2.0;2.0;2.0;2.0;2.0;2.0;2.0;4.55;5.11;7.16;4.96;3.75;4.14;2.0;3.0;3.61;4.92;7.46;13.14;3.22;6.27;4.24;2.0;12.26;11.18;11.65;16.96;9.08;10.55;11.75;10.55;11.93;13.48;10.33;13.32;8.16;9.67 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;9;6;7;10;8;10;8;5;7;7;7;9;8;9;9;9;12;10;12;9;10;5;10;8;8;8;8;10;5;8;6;9;9;9;6;7;11;10;7;12;13;8;9;15 9;8;11;8;5;6;9;7;9;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 9;8;11;8;5;6;9;7;9;7;4;6;6;6;8;7;8;8;8;11;9;11;8;9;4;9;7;7;7;7;9;4;7;5;8;8;8;5;6;10;9;6;11;12;7;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2PMT_C:GLU.96-.;2PMT_C:ASN.99-.;2PMT_C:PHE.100-.;2PMT_C:LEU.101-.;2PMT_C:ALA.102-.;2PMT_C:SER.103-.;2PMT_C:GLU.104-.;2PMT_C:VAL.105-.;2PMT_C:LYS.132-.;2PMT_D:THR.6-.;2PMT_D:GLY.8-.;2PMT_D:SER.9-.;2PMT_D:CYS.10-.;2PMT_D:SER.11-.;2PMT_D:LEU.12-.;2PMT_D:PRO.14-.;2PMT_D:ILE.30-.;2PMT_D:ASP.31-.;2PMT_D:LEU.32-.;2PMT_D:ARG.33-.;2PMT_D:LYS.35-.;2PMT_D:PHE.43-.;2PMT_D:ASN.47-.;2PMT_D:LYS.49-.;2PMT_D:GLY.50-.;2PMT_D:GLN.51-.;2PMT_D:VAL.52-.;2PMT_D:PRO.53-.;2PMT_D:VAL.54-.;2PMT_D:THR.64-.;2PMT_D:GLU.65-.;2PMT_D:GLY.66-.;2PMT_D:VAL.67-.;2PMT_D:ALA.68-.;2PMT_D:ILE.69-.;2PMT_D:LEU.98-.;2PMT_D:LEU.101-.;2PMT_D:ALA.102-.;2PMT_D:SER.103-.;2PMT_D:HIS.106-.;2PMT_D:LYS.107-.;2PMT_D:SER.110-.;2PMT_D:PHE.113-.;2PMT_D:TYR.157-.;2PMT_D:THR.160-.;2PMT_D:LEU.161-.;2PMT_D:TRP.164-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 27.53;24.49;23.23;26.48;21.45;19.48;20.26;17.79;18.3;20.8;21.11;20.03;18.78;19.72;17.54;25.13;28.2;31.61;35.27;34.25 27.530000686645508;24.489999771118164;23.23000144958496;26.479999542236328;21.44999885559082;19.479999542236328;20.260000228881836;17.790000915527344;18.299999237060547;20.799999237060547;21.110000610351562;20.030000686645508;18.780000686645508;19.720001220703125;17.540000915527344;25.130001068115234;28.200000762939453;31.610000610351562;35.27000045776367;34.25 3.5999999046325684;4.03000020980835;4.080000162124634;3.9600000381469727;3.884999990463257;4.579999923706055;5.75;8.0600004196167;8.350000381469727;8.135000705718994;9.33500051498413;8.755000591278076;8.755000591278076;9.190000534057617;8.83500051498413;10.510000228881836;13.880000114440918;16.59500026702881;17.665000915527344;18.31999969482422 False 20.0 20.0 0.0 0.2709870338439941 1.1212847232818604 2.7 0.24 0.21 8.18 0.0 molprobity,validation-pack,mogul,buster-report,percentiles,writexml 6460.0 2.301133819280285 12.315274062946484 10.224999904632568 2.7 2.7 3.1 2PMT False 0.03 2PMT_GSH_H 2pmt 1998-04-28 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.7 2pmt__2__1.C_1.D__1.H 2pmt 2 artifact 24 8 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.H D 2 2pmt__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 10.87635;61.77774999999999;72.06695 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False GSH:G:SG2;CYS:D:SG;CYS:C:SG;GSH:H:SG2 False True True 7 24 8 1.D_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_106_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.C_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.C;1.D C;D 1;1 203;203 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8044384,SCOP2B__8037562,Pfam__PF13409,Pfam__PF00043,UniProt__P15214 1.D_66_65;1.D_52_51;1.D_35_34;1.D_106_105;1.D_65_64;1.C_104_103;1.C_103_102 1.C_99_98;1.C_100_99;1.C_103_102;1.C_104_103;1.D_9_8;1.D_10_9;1.D_11_10;1.D_32_31;1.D_35_34;1.D_49_48;1.D_50_49;1.D_51_50;1.D_52_51;1.D_53_52;1.D_64_63;1.D_65_64;1.D_66_65;1.D_67_66;1.D_102_101;1.D_106_105;1.D_107_106;1.D_110_109;1.D_157_156;1.D_164_163 14.0 0.48 12.0 0.86 15.0 ['C3,CA3,N3,C2'] ['348'] ['38.52'] ['14.89'] ['2.91'] ['3.74'] ['-135.82'] GSH -1929523 117 6TJL__E__GSH 0.938 0.098 43.29 1.0 20.0 1.0 A 303.0 E 3.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6TJL_A:LEU.3-.;6TJL_A:GLN.40-.;6TJL_A:VAL.41-.;6TJL_A:ASN.42-.;6TJL_A:GLN.43-.;6TJL_A:ALA.44-.;6TJL_A:SER.46-.;6TJL_A:GLY.47-.;6TJL_A:VAL.48-.;6TJL_A:ALA.49-.;6TJL_A:SER.50-.;6TJL_A:ILE.89-.;6TJL_A:VAL.93-.;6TJL_A:VAL.94-.;6TJL_A:ALA.95-.;6TJL_A:ARG.96-.;6TJL_A:GLN.97-.;6TJL_A:GLY.98-.;6TJL_A:MET.99-.;6TJL_A:THR.100-.;6TJL_A:LEU.101-.;6TJL_A:ASP.102-.;6TJL_A:GLU.103-.;6TJL_A:LEU.104-.;6TJL_A:VAL.145-.;6TJL_A:ASN.146-.;6TJL_A:TYR.147-.;6TJL_A:LEU.148-.;6TJL_A:ARG.149-.;6TJL_A:LYS.150-.;6TJL_A:GLN.154-.;6TJL_A:GLU.155-.;6TJL_A:ARG.156-.;6TJL_A:GLY.157-.;6TJL_A:GLY.158-.;6TJL_A:HIS.159-.;6TJL_A:ILE.160-.;6TJL_A:SER.161-.;6TJL_A:ASP.177-.;6TJL_A:VAL.178-.;6TJL_A:SER.179-.;6TJL_A:ARG.180-.;6TJL_A:TYR.181-.;6TJL_A:LYS.182-.;6TJL_A:TYR.183-.;6TJL_A:ALA.196-.;6TJL_A:MET.197-.;6TJL_A:THR.199-.;6TJL_A:VAL.200-.;6TJL_A:ASP.201-.;6TJL_A:SER.202-.;6TJL_A:VAL.203-.;6TJL_A:SER.204-.;6TJL_A:LYS.206-.;6TJL_A:THR.207-.;6TJL_A:ARG.208-.;6TJL_A:GLY.209-.;6TJL_B:TYR.68-.;6TJL_B:TYR.71-. 0.0 0.0 2.0 0.0 0.0 False False E . 3.0 35.0 20.0 0.0 False 35.54278;33.04443;36.11321;29.88797;26.05044;28.2723;37.39844;45.86289;24.53591;33.35736;52.1768;48.87801;30.67054;53.47484;39.51751;45.99036;55.90474;59.59892;77.34486;72.24981;42.75937;42.75937;39.76135;34.03479;34.03479;44.98617;44.98617;40.13687;62.7202;64.27784;64.27784;47.52905;55.29646;67.19373;67.19373 35.542781829833984;33.04443359375;36.11320495605469;29.887969970703125;26.050439834594727;28.272300720214844;37.3984375;45.862892150878906;24.53590965270996;33.35736083984375;52.17679977416992;48.87800979614258;30.67053985595703;53.4748420715332;39.51750946044922;45.99036407470703;55.90474319458008;59.59891891479492;77.34486389160156;72.24980926513672;42.759368896484375;42.759368896484375;39.7613525390625;34.034793853759766;34.034793853759766;44.98617172241211;44.98617172241211;40.13686752319336;62.72019958496094;64.27783966064453;64.27783966064453;47.529048919677734;55.29646301269531;67.1937255859375;67.1937255859375 33.99970817565918;31.901724815368652;33.78853225708008;33.253849029541016;34.9003849029541;30.760610580444336;28.48707866668701;28.257129669189453;27.60552978515625;28.693245887756348;28.315587997436523;28.63828945159912;27.60552978515625;29.833813667297363;29.804908752441406;29.879014015197754;29.870058059692383;33.35736083984375;33.07107925415039;35.36268997192383;33.05414962768555;34.034793853759766;31.459779739379883;29.297354698181152;31.581058502197266;28.315587997436523;29.887969970703125;29.729150772094727;27.70850944519043;29.705224990844727;29.887969970703125;30.380630493164062;31.649473190307617;28.93804359436035;30.137590408325195 False 35.0 20.0 0.0 0.487529993057251 1.475072145462036 1.87 0.27 0.2 6.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.32 1.15 7219.0 1.3852599866141817 48.28824284044677 41.46921157836914 1.87 1.87 1.34 6TJL True 0.07 False False 6TJL_GSH_E 6tjl 2019-11-26 dimeric X-RAY DIFFRACTION TRANSFERASE 5.45 1.87 6tjl__1__1.A__1.E 6tjl 1 artifact 37 18 1.A A 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.A A 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.E A 3 6tjl__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 28.84235;7.584149999999999;25.6287 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 11 37 18 1.A_201_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_201_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_158_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_46_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_160_type:hydrophobic_contacts;1.A_182_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_182_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_149_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_159_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_208_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.A A 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.I A 4 1.A_208_207;1.A_158_157;1.A_99_98;1.A_201_200;1.A_46_45;1.A_149_148;1.A_159_158;1.A_146_145;1.A_182_181;1.A_160_159;1.A_40_39 1.A_40_39;1.A_42_41;1.A_43_42;1.A_44_43;1.A_45_44;1.A_46_45;1.A_47_46;1.A_94_93;1.A_95_94;1.A_96_95;1.A_97_96;1.A_98_97;1.A_99_98;1.A_100_99;1.A_101_100;1.A_146_145;1.A_147_146;1.A_148_147;1.A_149_148;1.A_155_154;1.A_156_155;1.A_157_156;1.A_158_157;1.A_159_158;1.A_160_159;1.A_161_160;1.A_177_176;1.A_178_177;1.A_179_178;1.A_181_180;1.A_182_181;1.A_183_182;1.A_201_200;1.A_202_201;1.A_203_202;1.A_204_203;1.A_208_207 15.0 2.72 12.0 2.42 15.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.02'] ['6.02', '-2.24', '6.33'] ['1.46', '1.18', '1.47'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3'] ['29', '372', '3342', '34', '3515', '1637'] ['113.84', '113.04', '111.16', '111.28', '120.45', '122.99'] ['2.33', '2.23', '2.72', '1.43', '2.10', '2.15'] ['0.96', '5.42', '0.02', '2.92', '0.01', '0.03'] ['2.04', '-6.23', '2.03', '-3.73', '-3.40', '2.17'] ['118.60', '99.11', '116.69', '105.97', '113.30', '127.65'] ['HB22'] ['2.03'] ['0.40'] ['45'] Fail GSH -1929526 120 6TJL__H__GSH 0.945 0.104 38.13 1.0 20.0 1.0 B 303.0 H 3.0 . True 0.096;0.106;0.155;0.079;0.099;0.085;0.123;0.073;0.081;0.076;0.085;0.073;0.065;0.088;0.09;0.077;0.063;0.09;0.066;0.077;0.099;0.072;0.092;0.059;0.082;0.094;0.082;0.058;0.083;0.106;0.092;0.14;0.088;0.113;0.183;0.064;0.087;0.074;0.066;0.08;0.063;0.076;0.093;0.069;0.096;0.104;0.079;0.091;0.074;0.096;0.111;0.085;0.079;0.114;0.087;0.12;0.103;0.061;0.076;0.083 -0.158;0.071;0.957;-0.769;-0.204;-0.492;-0.085;-0.591;-0.504;-0.466;-0.516;-0.591;-0.79;-0.548;-0.404;-0.693;-0.794;-0.644;-0.97;-0.448;-0.192;-0.656;-0.452;-0.955;-0.838;-0.407;-0.582;-0.939;-0.456;-0.139;-0.613;-0.089;-0.629;-0.4;0.796;-0.68;-0.27;-0.626;-1.05;-0.522;-0.892;-0.716;-0.289;-0.969;-0.158;-0.613;-0.548;-0.224;-0.687;-0.186;0.062;-0.541;-0.539;0.129;-0.396;-0.132;-0.627;-0.871;-0.861;-0.341 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6TJL_A:TYR.68-.;6TJL_A:TYR.71-.;6TJL_B:LEU.3-.;6TJL_B:GLN.40-.;6TJL_B:VAL.41-.;6TJL_B:ASN.42-.;6TJL_B:GLN.43-.;6TJL_B:ALA.44-.;6TJL_B:SER.46-.;6TJL_B:GLY.47-.;6TJL_B:VAL.48-.;6TJL_B:ALA.49-.;6TJL_B:SER.50-.;6TJL_B:ILE.89-.;6TJL_B:VAL.93-.;6TJL_B:VAL.94-.;6TJL_B:ALA.95-.;6TJL_B:ARG.96-.;6TJL_B:GLN.97-.;6TJL_B:GLY.98-.;6TJL_B:MET.99-.;6TJL_B:THR.100-.;6TJL_B:LEU.101-.;6TJL_B:ASP.102-.;6TJL_B:GLU.103-.;6TJL_B:LEU.104-.;6TJL_B:VAL.145-.;6TJL_B:ASN.146-.;6TJL_B:TYR.147-.;6TJL_B:LEU.148-.;6TJL_B:ARG.149-.;6TJL_B:LYS.150-.;6TJL_B:GLN.154-.;6TJL_B:GLU.155-.;6TJL_B:ARG.156-.;6TJL_B:GLY.157-.;6TJL_B:GLY.158-.;6TJL_B:HIS.159-.;6TJL_B:ILE.160-.;6TJL_B:SER.161-.;6TJL_B:ASP.177-.;6TJL_B:VAL.178-.;6TJL_B:SER.179-.;6TJL_B:ARG.180-.;6TJL_B:TYR.181-.;6TJL_B:LYS.182-.;6TJL_B:TYR.183-.;6TJL_B:ALA.196-.;6TJL_B:MET.197-.;6TJL_B:THR.199-.;6TJL_B:VAL.200-.;6TJL_B:ASP.201-.;6TJL_B:SER.202-.;6TJL_B:VAL.203-.;6TJL_B:SER.204-.;6TJL_B:GLN.205-.;6TJL_B:LYS.206-.;6TJL_B:THR.207-.;6TJL_B:ARG.208-.;6TJL_B:GLY.209-. 0.0 0.0 1.0 0.0 0.0 False False H . 3.0 35.0 20.0 0.0 False 34.40236;35.60193;36.93587;32.07663;33.61186;32.46649;46.05757;41.92584;31.6717;36.05631;39.8669;35.85511;28.92272;44.92739;39.71421;35.59146;39.64754;47.47767;36.76218;52.97299;41.39087;41.39087;42.83035;39.06782;39.06782;55.37712;55.37712;43.37561;47.94832;54.0209;54.0209;47.76508;42.81779;47.68508;47.68508 34.40236282348633;35.6019287109375;36.93587112426758;32.076629638671875;33.61185836791992;32.466495513916016;46.05756759643555;41.92584228515625;31.67169952392578;36.056312561035156;39.86690139770508;35.85511016845703;28.922719955444336;44.92739486694336;39.714210510253906;35.591461181640625;39.64753723144531;47.47766876220703;36.76218032836914;52.972991943359375;41.390869140625;41.390869140625;42.83034896850586;39.06782150268555;39.06782150268555;55.37711715698242;55.37711715698242;43.3756103515625;47.94832229614258;54.02090072631836;54.02090072631836;47.76508331298828;42.81779098510742;47.685081481933594;47.685081481933594 33.416269302368164;32.4813232421875;33.5169677734375;33.57862854003906;35.728519439697266;30.733041763305664;29.253000259399414;28.46847915649414;27.42494010925293;29.101204872131348;28.166726112365723;28.572325706481934;27.044249534606934;29.302600860595703;29.759401321411133;31.388669967651367;31.419424057006836;34.38774108886719;35.28743362426758;35.30513954162598;33.09482192993164;33.493431091308594;31.90030574798584;31.661019325256348;29.948176383972168;28.774435997009277;31.19860076904297;30.80657958984375;27.128419876098633;31.772340774536133;28.991374015808105;31.288079261779785;32.271562576293945;31.039359092712402;29.147371292114258 False 35.0 20.0 0.0 0.4610974788665771 1.475072145462036 1.87 0.27 0.2 6.75 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.32 1.15 7219.0 1.3852599866141817 48.28824284044677 41.46921157836914 1.87 1.87 1.34 6TJL True 0.07 False False 6TJL_GSH_H 6tjl 2019-11-26 dimeric X-RAY DIFFRACTION TRANSFERASE 5.45 1.87 6tjl__1__1.B__1.H 6tjl 1 artifact 36 20 1.B B 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.B B 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.H B 3 6tjl__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -0.2971500000000001;-14.376000000000001;25.9001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 12 36 20 1.B_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_158_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_158_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_201_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_201_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_146_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_46_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_46_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_40_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_179_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_208_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_208_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_182_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_182_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_47_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_149_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_159_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.B B 1 218 SCOP2B__8038611,Pfam__PF05023,UniProt__Q8YY76 1.J B 4 1.B_99_98;1.B_40_39;1.B_47_46;1.B_46_45;1.B_149_148;1.B_158_157;1.B_201_200;1.B_159_158;1.B_208_207;1.B_179_178;1.B_182_181;1.B_146_145 1.B_40_39;1.B_42_41;1.B_43_42;1.B_44_43;1.B_45_44;1.B_46_45;1.B_47_46;1.B_94_93;1.B_96_95;1.B_97_96;1.B_98_97;1.B_99_98;1.B_100_99;1.B_101_100;1.B_146_145;1.B_147_146;1.B_148_147;1.B_149_148;1.B_155_154;1.B_156_155;1.B_157_156;1.B_158_157;1.B_159_158;1.B_160_159;1.B_161_160;1.B_177_176;1.B_178_177;1.B_179_178;1.B_181_180;1.B_182_181;1.B_183_182;1.B_201_200;1.B_202_201;1.B_203_202;1.B_204_203;1.B_208_207 15.0 2.51 12.0 2.73 15.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.94', '-2.23', '5.48'] ['1.46', '1.19', '1.45'] ['CB1,CG1,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2', 'C3,CA3,N3'] ['372', '3342', '34', '3515', '1637', '34', '54'] ['113.04', '111.16', '111.28', '120.45', '122.99', '114.19', '110.43'] ['2.23', '2.72', '1.43', '2.10', '2.15', '1.12', '1.93'] ['2.87', '1.47', '5.04', '0.01', '0.03', '0.12', '1.38'] ['-5.09', '4.10', '-5.21', '-3.31', '2.42', '-2.87', '-2.13'] ['101.66', '122.33', '103.85', '113.50', '128.20', '110.97', '106.32'] ['HB22'] ['1.86'] ['0.57'] ['2'] Fail GSH -1935866 386 3E73__D__GSH 0.847 0.246 77.76 1.0 20.0 1.0 A 502.0 D 3.0 . True 0.391;0.178;0.217;0.194;0.178;0.151;0.229;0.177;0.22;0.182;0.232;0.228;0.222;0.22;0.193;0.242;0.135;0.174;0.187;0.189;0.14;0.177;0.297;0.187;0.162;0.153;0.185;0.163;0.151;0.164;0.181;0.116;0.21;0.156;0.138;0.212 2.849;-0.176;0.061;-0.34;-0.268;-0.445;0.169;-0.281;0.449;-0.104;0.618;0.157;0.084;0.208;0.039;0.675;-0.385;-0.209;-0.341;-0.548;-0.391;0.042;2.17;-0.039;-0.133;-0.775;0.018;-0.265;-0.512;-0.268;-0.035;-0.822;0.014;-0.753;-0.415;nan 0.827;0.875;0.936;0.932;0.975;0.98;0.98;0.934;0.949;0.957;0.947;0.949;0.953;0.968;0.974;0.892;0.944;0.959;0.981;0.953;0.966;0.982;0.778;0.976;0.994;0.969;0.971;0.987;0.935;0.984;0.969;0.992;0.975;0.969;0.989;0.522 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 109.14;109.1;108.96;108.99;109.21;109.24;106.84;105.96;105.17;105.09;106.13;106.29;106.42;106.5;104.1;103.03;102.05;101.92;103.18;103.28;103.18;103.56;80.28;79.19;78.66;78.51;79.1;78.37;76.21;74.3;72.92;73.63;71.6;71.0;70.15;70.06;69.72;69.7;68.49;67.12;67.63;66.86;66.32;66.46;66.47;70.08;70.16;70.36;70.43;70.18;69.33;69.66;82.35;82.49;82.91;82.98;82.32;81.89;81.37;81.48;83.37;83.32;83.33;83.29;83.23;82.98;82.81;82.92;82.45;82.68;82.42;81.66;83.4;83.38;83.49;83.32;83.28;83.75;83.79;84.09;84.36;83.51;82.86;82.44;82.09;82.36;82.05;83.06;83.0;83.16;82.96;82.85;83.1;83.06;82.3;81.11;79.95;79.92;81.09;81.06;81.11;80.9;78.54;77.25;76.59;76.68;77.18;76.46;75.29;74.65;75.62;74.33;73.53;73.48;74.37;74.51;74.13;72.48;71.7;71.19;71.08;71.66;71.67;72.0;71.72;72.01;71.46;70.8;70.44;70.78;71.12;69.89;68.02;68.12;65.56;66.92;65.24;63.9;63.26;63.88;63.73;70.92;71.2;71.32;70.17;71.09;72.39;71.38;79.94;70.43;60.91;53.63;82.17;69.03;76.02;68.99;80.85;72.81;66.19;60.04;86.93;64.54;75.56;54.82;64.0;62.57;62.52;66.82;69.39;65.29;90.21;70.23;103.12;65.01;67.84;61.73;72.94;88.78;61.18;44.66;82.34;63.33;77.17;58.68;55.82;53.74;73.48;125.29;56.03;47.23;83.79;79.39;58.69;66.94;70.9;67.86;94.86;75.5;75.65;68.27;83.13;90.49;70.15;70.35;84.77;81.28;77.19;67.13;40.52;42.76;74.53;48.24;54.49;52.81;62.2;63.5;68.99;53.7;59.66;76.56;49.86;50.56;46.75;60.68;59.28;78.41;58.92;58.62;59.91;59.0;59.22;68.05;76.21;88.49;75.49;61.96;80.1;74.69;70.33;47.36;71.06;43.91;61.03;82.69;61.09;76.53;50.63;60.74;55.4;70.24;49.46;84.99;57.85;62.48;56.72;69.99;63.83;60.78;55.91;58.39;59.19;48.8;79.49;66.27;73.99;76.15;58.5;54.58;71.07;65.56;87.8;72.49;64.52;88.82;66.46;76.55;75.22;70.5;67.69;88.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;9;9;12;13;8;9;13;6;11;8;9;9;8;11;15;7;11;9;10;5;5;7;11;5;12;8;8;9;8;8;7;12;10;5;1 6;8;8;11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 6;8;8;11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;4;6;10;4;11;7;7;8;7;7;6;11;9;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;P;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3E73_A:SER.7-.;3E73_A:ASP.9-.;3E73_A:ILE.10-.;3E73_A:ARG.16-.;3E73_A:TYR.74-.;3E73_A:THR.75-.;3E73_A:LEU.164-.;3E73_A:TYR.226-.;3E73_A:ALA.230-.;3E73_A:HIS.231-.;3E73_A:PRO.275-.;3E73_A:LEU.283-.;3E73_A:LEU.284-.;3E73_A:VAL.285-.;3E73_A:HIS.286-.;3E73_A:TRP.287-.;3E73_A:CYS.288-.;3E73_A:HIS.289-.;3E73_A:LEU.327-.;3E73_A:LYS.329-.;3E73_A:GLY.330-.;3E73_A:GLY.332-.;3E73_A:CYS.334-.;3E73_A:HIS.335-.;3E73_A:GLY.336-.;3E73_A:ARG.376-.;3E73_A:THR.377-.;3E73_A:PRO.378-.;3E73_A:ASP.379-.;3E73_A:THR.380-.;3E73_A:PRO.381-.;3E73_A:SER.383-.;3E73_A:PHE.385-.;3E73_A:GLU.386-.;3E73_A:GLY.387-.;3E73_C:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 83.06;83.5;68.28;83.78;78.13;82.92;82.09;81.64;84.5;75.44;76.41;78.62;78.54;73.98;69.89;77.82;76.34;68.19;78.95;73.13 83.05999755859375;83.5;68.27999877929688;83.77999877929688;78.12999725341797;82.91999816894531;82.08999633789062;81.63999938964844;84.5;75.44000244140625;76.41000366210938;78.6199951171875;78.54000091552734;73.9800033569336;69.88999938964844;77.81999969482422;76.34000396728516;68.18999481201172;78.95000457763672;73.12999725341797 68.98999786376953;68.05000305175781;68.98999786376953;67.86000061035156;66.88000106811523;68.27999877929688;71.72999954223633;72.20000076293945;71.66499710083008;72.70499801635742;71.7199935913086;72.0;72.80500030517578;72.01000213623047;72.01000213623047;73.30500030517578;75.28999328613281;76.34000396728516;76.58999633789062;75.91499710083008 False 20.0 20.0 0.0 0.2957158088684082 0.8475947380065918 2.8 0.2624 0.2315 25.23 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.49 0.37 6553.0 2.742421716391574 89.28091386480402 85.56999969482422 2.8 2.8 ? 3E73 True 0.0309 False True 3E73_GSH_D 3e73 2008-08-17 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 9.0 2.8 3e73__1__1.A__1.C_1.D 3e73 1 ion 25 15 1.A A 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.A A 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.C;1.D A;A 2;3 3e73__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 133.22165;255.24380000000005;136.96945 [S]C[C@@H]([C@H](NCC(=O)O)O)N[C@@H](CC[C@@H](C(=O)O)N)O [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999997 5.0 7.0 0.0 20.0 False False True True 8 18 12 1.A_286_type:hydrogen_bonds__donortype:N3__acceptortype:N2__protisdon:False__sidechain:True;1.A_286_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_329_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.A_329_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:True__sidechain:True;1.A_329_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_335_type:hydrogen_bonds__donortype:O.co2__acceptortype:Nar__protisdon:False__sidechain:True;1.A_386_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_379_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_289_type:hydrogen_bonds__donortype:Nar__acceptortype:O3__protisdon:True__sidechain:True;1.A_376_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_376_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.A A 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.C A 2 1.A_16_9;1.A_329_322;1.A_379_372;1.A_335_328;1.A_286_279;1.A_289_282;1.A_386_379;1.A_376_369 1.A_16_9;1.A_74_67;1.A_231_224;1.A_283_276;1.A_284_277;1.A_286_279;1.A_288_281;1.A_289_282;1.A_329_322;1.A_334_327;1.A_335_328;1.A_376_369;1.A_377_370;1.A_378_371;1.A_379_372;1.A_380_373;1.A_386_379;1.A_387_380 14.0 3.88 18.0 3.05 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'CA2,C2,N3,CA3'] ['55', '677', '367', '928', '1831', '3406', '117', '1178'] ['54.97', '56.13', '61.85', '110.03', '51.10', '49.78', '96.81', '69.15'] ['26.12', '23.16', '28.43', '4.46', '4.58', '19.06', '15.23', '4.35'] ['2.99', '0.37', '0.02', '49.03', '23.65', '0.10', '6.52', '30.02'] ['1.82', '0.74', '0.82', '0.00', '0.00', '1.61', '2.56', '0.00'] ['-60.29', '119.71', '-146.89', '-63.48', '56.84', '-107.02', '-163.62', '-104.47'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.01', '0.00'] ['10.01', '5.36', '10.22', '5.38'] ['1.43', '1.45', '1.43', '1.45'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3'] ['2669', '471', '1899', '3515', '366', '1637'] ['122.02', '115.83', '122.95', '120.45', '116.54', '122.99'] ['1.83', '1.73', '1.69', '2.10', '2.02', '2.15'] ['1.34', '0.06', '1.95', '0.12', '0.72', '0.06'] ['-6.87', '-3.37', '-7.98', '-5.23', '-3.24', '-6.29'] ['109.46', '109.99', '109.48', '109.45', '110.02', '109.48'] ['C1', 'C1', 'OE1', 'OE1', 'HA2', 'O11', 'N1', 'C3'] ['1.63', '2.47', '1.96', '2.74', '2.49', '2.44', '2.51', '2.31'] ['1.08', '0.74', '0.66', '0.41', '0.48', '0.47', '0.43', '0.43'] ['3', '40', '64', '310', '202', '209', '258', '271'] yes 0.0 8.0 Some GSH -1935868 388 3E73__F__GSH 0.874 0.255 80.78 1.0 20.0 1.0 B 503.0 F 3.0 . True 0.134;0.176;0.136;0.206;0.183;0.194;0.183;0.158;0.307;0.256;0.199;0.168;0.178;0.136;0.153;0.246;0.186;0.113;0.263;0.148;0.191;0.127;0.172;0.126;0.187;0.176;0.138;0.211;0.231;0.129;0.178 -0.977;-0.294;-0.649;-0.11;-0.203;0.127;-0.091;-0.329;1.115;0.496;-0.05;-0.287;-0.221;-0.369;-0.483;0.375;-0.578;-0.707;1.634;-0.548;-0.372;-0.771;-0.15;-0.822;0.045;-0.099;-0.529;0.026;0.069;-0.52;nan 0.93;0.962;0.965;0.99;0.952;0.949;0.944;0.972;0.968;0.973;0.972;0.954;0.954;0.95;0.965;0.981;0.979;0.988;0.784;0.977;0.95;0.959;0.981;0.913;0.971;0.968;0.967;0.981;0.909;0.966;0.544 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 93.43;103.92;202.17;84.37;110.83;100.45;73.74;117.72;110.27;94.1;72.28;65.31;79.67;87.68;78.34;70.96;50.13;68.83;63.45;55.74;60.6;61.6;86.31;59.65;70.28;59.28;84.61;66.73;71.87;65.32;78.59;87.88;103.59;71.98;66.11;87.11;62.31;63.14;80.33;85.06;88.16;81.33;98.82;83.9;77.87;101.41;78.27;83.01;82.79;86.75;63.29;83.92;157.99;74.0;58.5;78.3;91.05;79.23;78.23;82.88;81.91;81.97;62.2;74.91;76.28;62.35;76.68;79.73;84.4;71.37;61.84;84.82;80.38;111.52;101.73;86.83;72.38;91.25;75.15;86.59;86.58;84.88;79.29;101.29;105.44;91.7;62.88;76.38;88.32;110.19;71.74;98.65;66.03;64.87;97.63;64.8;69.57;52.59;68.87;75.67;67.55;90.82;79.54;103.98;59.95;71.67;83.58;68.09;105.46;53.86;90.8;178.86;68.07;65.57;67.98;45.74;56.24;96.67;83.93;63.72;90.86;97.84;78.66;59.19;79.49;71.75;92.24;88.4;74.45;74.78;104.74;65.31;81.83;79.97;139.64;73.8;82.12;73.22;84.97;93.93;130.8;52.56;57.6;75.55;97.04;92.29;93.05;74.49;58.45;108.03;99.88;76.59;85.06;77.5;68.71;96.21;78.06;72.64;67.44;72.37;86.85;113.64;69.51;58.02;84.79;78.03;96.96;109.08;67.41;88.7;72.37;89.77;91.81;123.98;76.19;85.16;120.44;100.73;106.92;100.37;95.8;80.17;72.5;89.6;131.34;71.91;87.54;97.22;103.36;96.37;69.82;146.62;78.01;87.03;61.55;123.58;94.6;96.49;125.57;66.61;92.08;72.16;92.89;87.66;76.0;68.67;109.04;71.58;84.01;74.94;82.52;68.49;74.7;105.21;55.09;80.59;70.17;84.42;67.69;94.52;97.25;91.25;78.27;97.1;97.55;61.11;75.2;73.97;59.85;52.29;71.21;68.57;72.99;83.36;50.88;70.02;64.81;74.01;101.31;72.13;91.11;92.33;105.72;102.85;84.94;70.06;97.61;79.86;97.9;98.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;13;8;9;13;6;11;8;9;9;8;11;15;7;11;9;10;5;7;11;12;8;8;9;8;8;7;12;10;5;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;6;10;11;7;7;8;7;7;6;11;9;4;1 11;12;7;8;12;5;10;7;8;8;7;10;14;6;10;8;9;4;6;10;11;7;7;8;7;7;6;11;9;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3E73_B:ARG.16-.;3E73_B:TYR.74-.;3E73_B:THR.75-.;3E73_B:LEU.164-.;3E73_B:TYR.226-.;3E73_B:ALA.230-.;3E73_B:HIS.231-.;3E73_B:PRO.275-.;3E73_B:LEU.283-.;3E73_B:LEU.284-.;3E73_B:VAL.285-.;3E73_B:HIS.286-.;3E73_B:TRP.287-.;3E73_B:CYS.288-.;3E73_B:HIS.289-.;3E73_B:LEU.327-.;3E73_B:LYS.329-.;3E73_B:GLY.330-.;3E73_B:CYS.334-.;3E73_B:HIS.335-.;3E73_B:ARG.376-.;3E73_B:THR.377-.;3E73_B:PRO.378-.;3E73_B:ASP.379-.;3E73_B:THR.380-.;3E73_B:PRO.381-.;3E73_B:SER.383-.;3E73_B:PHE.385-.;3E73_B:GLU.386-.;3E73_B:GLY.387-.;3E73_E:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 75.2;62.83;89.63;90.65;90.74;85.73;85.89;83.69;83.21;82.76;80.01;79.61;81.87;68.21;79.1;78.51;78.16;79.99;79.11;80.73 75.19999694824219;62.82999801635742;89.62999725341797;90.6500015258789;90.73999786376953;85.72999572753906;85.88999938964844;83.68999481201172;83.20999908447266;82.75999450683594;80.01000213623047;79.61000061035156;81.87000274658203;68.20999908447266;79.0999984741211;78.51000213623047;78.15999603271484;79.98999786376953;79.11000061035156;80.72999572753906 82.5199966430664;83.8499984741211;85.44499588012695;85.1099967956543;87.28499984741211;82.9849967956543;82.9849967956543;80.16999816894531;82.31499862670898;79.98999786376953;79.57500076293945;79.10499954223633;79.51499938964844;79.79000091552734;79.51499938964844;79.97000122070312;80.36999893188477;81.87000274658203;82.75999450683594;79.98999786376953 False 20.0 20.0 0.0 0.2864930629730224 0.8475947380065918 2.8 0.2624 0.2315 25.23 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 88.49 0.37 6553.0 2.742421716391574 89.28091386480402 85.56999969482422 2.8 2.8 ? 3E73 True 0.0309 False True 3E73_GSH_F 3e73 2008-08-17 monomeric X-RAY DIFFRACTION SIGNALING PROTEIN 9.0 2.8 3e73__2__1.B__1.E_1.F 3e73 2 ion 24 13 1.B B 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.B B 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.E;1.F B;B 2;3 3e73__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 163.09755;234.23175;154.7895 [S]C[C@@H]([C@H](NCC(=O)O)O)N[C@@H](CC[C@@H](C(=O)O)N)O [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999997 5.0 7.0 0.0 20.0 False False True True 6 17 10 1.B_329_type:hydrogen_bonds__donortype:N3__acceptortype:N3__protisdon:False__sidechain:True;1.B_329_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:True__sidechain:True;1.B_329_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_386_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_379_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_379_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_286_type:hydrogen_bonds__donortype:Nar__acceptortype:N3__protisdon:True__sidechain:True;1.B_286_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_376_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.B B 1 411 CATH__1.50.10.10,Pfam__PF05147,UniProt__O43813 1.E B 2 1.B_16_3;1.B_329_316;1.B_379_366;1.B_286_273;1.B_386_373;1.B_376_363 1.B_16_3;1.B_74_61;1.B_231_218;1.B_283_270;1.B_284_271;1.B_286_273;1.B_288_275;1.B_289_276;1.B_329_316;1.B_334_321;1.B_335_322;1.B_376_363;1.B_377_364;1.B_378_365;1.B_379_366;1.B_380_367;1.B_386_373 14.0 3.87 18.0 3.05 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'C2,CA2,N2,CD1', 'CB2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '928', '1831', '3545', '257', '3406', '117', '116', '1178', '1624', '285', '285'] ['60.21', '62.25', '75.28', '74.77', '45.46', '58.23', '163.87', '123.64', '72.38', '83.87', '54.42', '83.25', '63.03', '121.31', '62.44', '104.94', '105.10'] ['19.87', '17.52', '30.13', '30.09', '14.18', '16.42', '8.21', '5.20', '30.41', '34.37', '23.09', '11.28', '51.80', '6.04', '4.42', '37.02', '37.75'] ['6.60', '0.39', '1.85', '2.27', '13.59', '25.67', '2.81', '34.75', '0.07', '3.23', '0.23', '20.81', '16.11', '38.51', '1.81', '3.29', '3.43'] ['1.82', '0.30', '0.91', '0.91', '0.00', '0.00', '0.22', '0.00', '3.47', '0.39', '3.23', '0.00', '0.00', '0.00', '0.12', '0.70', '0.70'] ['69.89', '-110.12', '-170.05', '9.94', '-110.43', '129.52', '9.41', '129.77', '165.45', '42.85', '-84.18', '149.33', '27.32', '-51.95', '68.34', '133.33', '-46.61'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.01', '0.00'] ['10.00', '5.36', '10.16', '5.42'] ['1.43', '1.45', '1.43', '1.45'] ['OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'O2,C2,N3'] ['2669', '471', '1899', '3515', '366', '1637'] ['122.02', '115.83', '122.95', '120.45', '116.54', '122.99'] ['1.83', '1.73', '1.69', '2.10', '2.02', '2.15'] ['1.29', '0.02', '1.94', '0.13', '0.76', '0.04'] ['-6.84', '-3.39', '-7.98', '-5.23', '-3.26', '-6.30'] ['109.50', '109.96', '109.49', '109.46', '109.98', '109.47'] ['HA31', 'HA31', 'N2', 'HG12', 'HG12', 'HG12', 'CB2', 'CB2', 'HN2', 'HN2', 'CA3', 'HB23', 'HB23', 'HB23', 'CG1', 'CG1', 'HG13', 'SG2', 'O2', 'OE1', 'HA1', 'HB22', 'O12', 'O32'] ['1.56', '0.71', '1.56', '1.68', '1.11', '1.80', '1.68', '2.51', '1.61', '0.71', '1.61', '1.11', '2.04', '2.37', '2.04', '2.51', '2.20', '2.62', '2.62', '2.34', '2.24', '1.80', '2.52', '2.02'] ['1.16', '0.80', '1.16', '1.16', '1.07', '0.51', '1.16', '0.77', '1.13', '0.80', '1.13', '1.07', '0.82', '0.60', '0.82', '0.77', '0.57', '0.57', '0.57', '0.56', '0.53', '0.51', '0.42', '0.42'] ['0', '24', '0', '1', '4', '168', '1', '32', '2', '24', '2', '4', '18', '91', '18', '32', '122', '123', '123', '127', '157', '168', '278', '283'] yes 0.0 15.0 yes Some GSH -1945048 15 3DK4__E__GSH 0.963 0.103 22.67 1.0 20.0 1.0 A 481.0 E 5.0 . True 0.047;0.049;0.064;0.057;0.048;0.059;0.048;0.053;0.053;0.059;0.06;0.034;0.05;0.054;0.075;0.047;0.056;0.071;0.075;0.065;0.078;0.051;0.057;0.052;0.061;0.069;0.067;0.063;0.062;0.071;0.056;0.057;0.051;0.116 -0.58;-0.535;-0.303;-0.354;-0.558;-0.67;-0.664;-0.533;-0.53;-0.681;-0.637;-0.875;-0.512;-0.534;-0.06;-0.722;-0.319;-0.192;-0.057;-0.212;-0.043;-1.0;-0.49;-0.62;-0.604;-0.131;-0.247;-0.457;-0.288;-0.273;-0.449;-0.72;nan;nan 0.986;0.985;0.982;0.991;0.99;0.981;0.99;0.99;0.993;0.985;0.98;0.991;0.988;0.982;0.987;0.99;0.988;0.985;0.979;0.99;0.985;0.989;0.983;0.985;0.977;0.985;0.985;0.983;0.987;0.986;0.985;0.986;0.989;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.58;14.2;13.39;14.64;13.39;13.58;12.33;13.24;13.63;14.3;13.47;14.16;16.59;21.15;13.13;13.44;12.5;13.17;12.88;12.56;12.0;13.18;12.58;13.02;12.63;12.89;14.2;15.2;17.74;21.67;12.71;12.45;12.02;12.84;14.66;11.93;12.04;11.43;12.65;12.91;13.75;12.2;11.97;11.99;12.55;13.54;12.31;12.31;12.74;13.59;13.57;14.13;15.35;14.76;15.24;16.78;17.27;16.61;15.18;15.22;16.77;16.67;16.63;21.08;16.81;14.63;15.18;14.22;16.11;14.3;15.05;13.46;14.36;14.31;13.93;14.43;15.64;15.45;18.02;16.09;14.02;13.58;13.12;13.79;14.3;16.02;16.29;12.39;12.96;13.89;14.47;12.89;13.29;13.83;15.14;13.26;14.07;12.87;13.75;16.49;16.51;13.46;13.27;12.86;13.22;14.86;18.25;17.87;12.93;13.67;12.88;13.21;14.56;14.76;13.42;13.38;13.61;12.68;13.36;13.8;14.15;14.92;14.08;15.07;15.47;15.48;17.66;13.59;13.71;13.25;14.45;13.63;13.7;16.53;17.45;13.54;13.55;13.96;14.4;14.74;14.97;17.42;17.6;14.13;15.14;14.65;15.35;14.72;16.11;21.8;20.93;27.89;26.06;33.09;43.39;14.25;14.61;15.03;17.4;15.59;17.0;21.36;17.27;14.38;14.69;14.96;16.9;14.38;14.81;17.32;16.18;13.14;12.28;11.71;12.5;13.12;15.23;13.63;12.35;12.85;13.01;12.92;14.74;15.46;13.79;12.58;13.08;12.34;13.32;13.61;15.37;14.78;12.56;12.21;12.05;12.61;12.91;12.02;12.62;12.2;12.71;12.28;12.79;13.5;15.14;12.73;13.04;12.93;14.34;14.68;12.92;13.11;12.19;13.11;12.9;13.27;13.49;14.04;14.17;16.69;15.3;15.5;17.76;17.29;15.86;15.48;14.33;14.29;14.95;15.74;15.13;16.21;14.75;14.32;15.69;14.97;15.16;15.12;16.71;15.5;14.81;15.09;14.13;13.41;12.32;13.53;13.95;14.36;17.22;14.46;15.3;13.67;14.17;13.14;15.06;13.24;15.84;13.89;12.97;13.22;12.93;13.71;13.18;14.99;12.54;13.96;13.46;15.35;13.64;12.85;12.85;15.21;12.94;13.69;19.85;19.59;18.74;22.79;27.16;20.42;24.09;22.94;29.8;24.23;26.99;31.05;34.04;29.1;28.94;34.93;37.9;39.11;40.42;41.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;9;5;5;8;8;9;7;8;8;13;9;9;13;9;9;8;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;8;4;4;7;7;8;6;7;7;12;8;8;12;8;8;7;7;7;5;8;5;11;53;20 4;4;6;4;4;8;5;6;5;11;8;4;4;7;7;8;6;7;7;12;8;8;12;8;8;7;7;7;5;8;5;11;53;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK4_A:GLY.28-.;3DK4_A:GLY.29-.;3DK4_A:SER.30-.;3DK4_A:GLY.31-.;3DK4_A:GLY.32-.;3DK4_A:LEU.33-.;3DK4_A:ALA.34-.;3DK4_A:SER.35-.;3DK4_A:ALA.36-.;3DK4_A:ARG.38-.;3DK4_A:LEU.54-.;3DK4_A:GLY.55-.;3DK4_A:GLY.56-.;3DK4_A:THR.57-.;3DK4_A:VAL.59-.;3DK4_A:ASN.60-.;3DK4_A:CYS.63-.;3DK4_A:VAL.64-.;3DK4_A:PRO.65-.;3DK4_A:TYR.106-.;3DK4_A:LEU.110-.;3DK4_A:ILE.113-.;3DK4_A:TYR.114-.;3DK4_A:ASN.117-.;3DK4_A:LEU.118-.;3DK4_A:THR.339-.;3DK4_A:PRO.340-.;3DK4_A:VAL.341-.;3DK4_A:ALA.342-.;3DK4_A:ILE.343-.;3DK4_A:ALA.344-.;3DK4_A:ARG.347-.;3DK4_C:FAD..-.;3DK4_F:GSH..-. 0.0 0.0 2.0 0.0 0.0 False False E . 5.0 20.0 20.0 0.0 False 21.16;18.97;19.22;21.63;18.57;19.75;20.05;17.36;20.71;21.14;23.11;23.23;36.12;22.08;24.06;20.24;24.42;24.34;21.84;35.31 21.15999984741211;18.969999313354492;19.220001220703125;21.630001068115234;18.56999969482422;19.75;20.049999237060547;17.35999870300293;20.71000099182129;21.14000129699707;23.110000610351562;23.23000144958496;36.119998931884766;22.079999923706055;24.059999465942383;20.240001678466797;24.420000076293945;24.34000015258789;21.84000015258789;35.30999755859375 23.645000457763672;21.84000015258789;20.049999237060547;20.049999237060547;16.735000610351562;21.14000129699707;21.15499973297119;20.145000457763672;17.614998817443848;19.220001220703125;17.44999885559082;16.550000190734863;15.210000038146973;17.434999465942383;17.869998931884766;16.440000534057617;15.199999809265137;16.690000534057617;15.25;18.924999237060547 False 20.0 20.0 0.0 0.272075891494751 2.694674730300904 1.2 0.164 0.114 7.73 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.29 1.52 4976.0 1.5739922470795726 25.03125944882171 19.130001068115234 1.2 1.1 ? 3DK4 True 0.05 False True 3DK4_GSH_E 3dk4 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.2 3dk4__1__1.A_2.A__1.E_1.F 3dk4 1 artifact 43 18 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.E;1.F A;A 5;5 3dk4__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 18.3975;20.178799999999995;32.07450000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 24 12 1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_343_type:hydrophobic_contacts;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;2.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.G;1.F;2.G A;A;A 6;5;6 2.A_476_459;2.A_473_456;1.A_343_326;1.A_114_97;1.A_347_330 1.A_29_12;1.A_30_13;1.A_31_14;1.A_33_16;1.A_34_17;1.A_35_18;1.A_37_20;1.A_55_38;1.A_58_41;1.A_59_42;1.A_64_47;1.A_110_93;1.A_114_97;1.A_117_100;1.A_339_322;1.A_340_323;1.A_343_326;1.A_347_330;2.A_406_389;2.A_465_448;2.A_467_450;2.A_472_455;2.A_473_456;2.A_476_459 14.0 2.48 18.0 1.45 23.0 ['CB1,CG1', 'O2,C2', 'CA3,N3', 'CA3,C3'] ['3419', '10000', '2584', '303'] ['1.52', '1.23', '1.45', '1.51'] ['0.03', '0.02', '0.03', '0.02'] ['0.00', '0.00', '0.01', '0.02'] ['2.31', '2.91', '7.75', '5.02'] ['1.60', '1.29', '1.65', '1.61'] ['CB1,CG1,CD1', 'CA3,N3,C2', 'C3,CA3,N3'] ['372', '655', '241'] ['113.04', '121.37', '113.06'] ['2.23', '2.48', '3.08'] ['0.40', '0.05', '1.26'] ['-2.75', '-2.37', '-4.82'] ['106.89', '115.50', '98.20'] ['HB23', 'HB23'] ['1.87', '2.46'] ['0.74', '0.51'] ['12', '37'] Pass GSH -1945049 16 3DK4__F__GSH 0.925 0.116 28.66 1.0 20.0 1.0 A 482.0 F 5.0 . True 0.075;0.056;0.071;0.121;0.104;0.065;0.059;0.078;0.045;0.051;0.057;0.052;0.069;0.071;0.083;0.055;0.103 -0.06;-0.319;-0.192;0.23;0.437;-0.212;-0.681;-0.043;-0.762;-1.0;-0.49;-0.62;-0.131;-0.273;0.357;-0.844;nan 0.987;0.988;0.985;0.985;0.984;0.99;0.989;0.985;0.991;0.989;0.983;0.985;0.985;0.986;0.98;0.984;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.02;13.58;13.12;13.79;14.3;16.02;16.29;13.26;14.07;12.87;13.75;16.49;16.51;13.46;13.27;12.86;13.22;14.86;18.25;17.87;12.41;12.9;12.29;13.39;13.11;13.11;13.96;14.23;15.22;13.13;13.68;13.57;15.39;13.67;14.39;18.78;14.3;13.38;13.61;12.68;13.36;13.8;14.15;14.92;14.08;15.07;15.47;15.48;17.66;13.56;13.84;13.45;14.27;14.49;14.39;14.27;14.93;13.92;16.04;14.55;13.59;13.71;13.25;14.45;13.63;13.7;16.53;17.45;13.32;14.03;13.86;14.98;15.07;14.89;16.22;15.35;13.54;13.55;13.96;14.4;14.74;14.97;17.42;17.6;14.13;15.14;14.65;15.35;14.72;16.11;21.8;20.93;27.89;26.06;33.09;43.39;14.25;14.61;15.03;17.4;15.59;17.0;21.36;17.27;13.14;12.28;11.71;12.5;13.12;15.23;13.63;12.02;12.62;12.2;12.71;12.28;12.79;13.5;15.14;13.47;13.61;13.69;14.78;14.59;16.65;19.42;19.19;23.35;22.7;24.57;13.79;13.17;12.9;14.49;13.99;14.05;13.9;14.44;13.93;21.16;18.97;19.22;21.63;18.57;19.75;20.05;17.36;20.71;21.14;23.11;23.23;36.12;22.08;24.06;20.24;24.42;24.34;21.84;35.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;7;8;10;9;13;12;9;9;9;13;9;8;9;12;10;20 7;6;7;9;8;12;11;8;8;8;12;8;7;8;11;9;20 7;6;7;9;8;12;11;8;8;8;12;8;7;8;11;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK4_A:VAL.59-.;3DK4_A:CYS.63-.;3DK4_A:VAL.64-.;3DK4_A:LYS.67-.;3DK4_A:ASN.71-.;3DK4_A:TYR.106-.;3DK4_A:ARG.109-.;3DK4_A:LEU.110-.;3DK4_A:ASN.111-.;3DK4_A:ILE.113-.;3DK4_A:TYR.114-.;3DK4_A:ASN.117-.;3DK4_A:THR.339-.;3DK4_A:ILE.343-.;3DK4_A:PHE.372-.;3DK4_A:GLU.442-.;3DK4_E:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 19.85;19.59;18.74;22.79;27.16;20.42;24.09;22.94;29.8;24.23;26.99;31.05;34.04;29.1;28.94;34.93;37.9;39.11;40.42;41.17 19.849998474121094;19.59000015258789;18.740001678466797;22.790000915527344;27.15999984741211;20.420000076293945;24.09000015258789;22.940000534057617;29.799999237060547;24.23000144958496;26.989999771118164;31.049999237060547;34.040000915527344;29.100000381469727;28.940000534057617;34.93000030517578;37.900001525878906;39.1099967956543;40.42000198364258;41.16999816894531 22.170000076293945;21.664999961853027;20.0649995803833;19.719999313354492;19.59000015258789;24.074999809265137;22.079999923706055;22.790000915527344;22.480000495910645;22.480000495910645;21.57999897003174;21.15999984741211;21.035000801086426;20.820000648498535;20.240001678466797;22.940000534057617;22.940000534057617;20.420000076293945;17.434999465942383;19.914999961853027 False 20.0 20.0 0.0 0.159158706665039 2.694674730300904 1.2 0.164 0.114 7.73 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.29 1.52 4976.0 1.5739922470795726 25.03125944882171 19.130001068115234 1.2 1.1 ? 3DK4 True 0.05 False True 3DK4_GSH_F 3dk4 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.2 3dk4__1__1.A_2.A__1.E_1.F 3dk4 1 artifact 43 18 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.E;1.F A;A 5;5 3dk4__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 20.8832;14.419899999999998;36.2226 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 19 6 1.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_472_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_403_type:hydrophobic_contacts 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.G;2.G;1.E A;A;A 6;6;5 1.A_106_89;1.A_114_97;2.A_473_456;2.A_403_386;2.A_472_455;2.A_406_389 1.A_59_42;1.A_64_47;1.A_67_50;1.A_106_89;1.A_110_93;1.A_113_96;1.A_114_97;1.A_117_100;2.A_403_386;2.A_404_387;2.A_405_388;2.A_406_389;2.A_407_390;2.A_467_450;2.A_468_451;2.A_469_452;2.A_470_453;2.A_472_455;2.A_473_456 14.0 1.97 18.0 2.02 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['46.92'] ['22.80'] ['5.69'] ['1.09'] ['-95.40'] ['O11,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3', 'O31,C3'] ['7201', '1901', '34', '1637', '303', '9832'] ['1.22', '1.34', '1.53', '1.33', '1.51', '1.22'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['2.71', '2.82', '3.97', '2.71', '3.53', '2.40'] ['1.30', '1.40', '1.57', '1.39', '1.58', '1.30'] ['O11,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,O31'] ['639', '7200', '2669', '471', '34', '655', '9832'] ['122.14', '124.09', '122.02', '115.83', '114.19', '121.37', '123.30'] ['3.53', '2.27', '1.83', '1.73', '1.12', '2.48', '2.49'] ['0.18', '0.02', '0.02', '0.35', '4.10', '0.33', '0.03'] ['-2.64', '2.39', '2.43', '-3.20', '-6.41', '-2.74', '2.15'] ['112.83', '129.52', '126.46', '110.28', '106.99', '114.58', '128.66'] Pass GSH -1945050 17 3DK4__E__GSH 0.963 0.103 22.67 1.0 20.0 1.0 A 481.0 E 5.0 . True 0.047;0.049;0.064;0.057;0.048;0.059;0.048;0.053;0.053;0.059;0.06;0.034;0.05;0.054;0.075;0.047;0.056;0.071;0.075;0.065;0.078;0.051;0.057;0.052;0.061;0.069;0.067;0.063;0.062;0.071;0.056;0.057;0.051;0.116 -0.58;-0.535;-0.303;-0.354;-0.558;-0.67;-0.664;-0.533;-0.53;-0.681;-0.637;-0.875;-0.512;-0.534;-0.06;-0.722;-0.319;-0.192;-0.057;-0.212;-0.043;-1.0;-0.49;-0.62;-0.604;-0.131;-0.247;-0.457;-0.288;-0.273;-0.449;-0.72;nan;nan 0.986;0.985;0.982;0.991;0.99;0.981;0.99;0.99;0.993;0.985;0.98;0.991;0.988;0.982;0.987;0.99;0.988;0.985;0.979;0.99;0.985;0.989;0.983;0.985;0.977;0.985;0.985;0.983;0.987;0.986;0.985;0.986;0.989;0.925 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.58;14.2;13.39;14.64;13.39;13.58;12.33;13.24;13.63;14.3;13.47;14.16;16.59;21.15;13.13;13.44;12.5;13.17;12.88;12.56;12.0;13.18;12.58;13.02;12.63;12.89;14.2;15.2;17.74;21.67;12.71;12.45;12.02;12.84;14.66;11.93;12.04;11.43;12.65;12.91;13.75;12.2;11.97;11.99;12.55;13.54;12.31;12.31;12.74;13.59;13.57;14.13;15.35;14.76;15.24;16.78;17.27;16.61;15.18;15.22;16.77;16.67;16.63;21.08;16.81;14.63;15.18;14.22;16.11;14.3;15.05;13.46;14.36;14.31;13.93;14.43;15.64;15.45;18.02;16.09;14.02;13.58;13.12;13.79;14.3;16.02;16.29;12.39;12.96;13.89;14.47;12.89;13.29;13.83;15.14;13.26;14.07;12.87;13.75;16.49;16.51;13.46;13.27;12.86;13.22;14.86;18.25;17.87;12.93;13.67;12.88;13.21;14.56;14.76;13.42;13.38;13.61;12.68;13.36;13.8;14.15;14.92;14.08;15.07;15.47;15.48;17.66;13.59;13.71;13.25;14.45;13.63;13.7;16.53;17.45;13.54;13.55;13.96;14.4;14.74;14.97;17.42;17.6;14.13;15.14;14.65;15.35;14.72;16.11;21.8;20.93;27.89;26.06;33.09;43.39;14.25;14.61;15.03;17.4;15.59;17.0;21.36;17.27;14.38;14.69;14.96;16.9;14.38;14.81;17.32;16.18;13.14;12.28;11.71;12.5;13.12;15.23;13.63;12.35;12.85;13.01;12.92;14.74;15.46;13.79;12.58;13.08;12.34;13.32;13.61;15.37;14.78;12.56;12.21;12.05;12.61;12.91;12.02;12.62;12.2;12.71;12.28;12.79;13.5;15.14;12.73;13.04;12.93;14.34;14.68;12.92;13.11;12.19;13.11;12.9;13.27;13.49;14.04;14.17;16.69;15.3;15.5;17.76;17.29;15.86;15.48;14.33;14.29;14.95;15.74;15.13;16.21;14.75;14.32;15.69;14.97;15.16;15.12;16.71;15.5;14.81;15.09;14.13;13.41;12.32;13.53;13.95;14.36;17.22;14.46;15.3;13.67;14.17;13.14;15.06;13.24;15.84;13.89;12.97;13.22;12.93;13.71;13.18;14.99;12.54;13.96;13.46;15.35;13.64;12.85;12.85;15.21;12.94;13.69;19.85;19.59;18.74;22.79;27.16;20.42;24.09;22.94;29.8;24.23;26.99;31.05;34.04;29.1;28.94;34.93;37.9;39.11;40.42;41.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;9;5;5;8;8;9;7;8;8;13;9;9;13;9;9;8;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;8;4;4;7;7;8;6;7;7;12;8;8;12;8;8;7;7;7;5;8;5;11;53;20 4;4;6;4;4;8;5;6;5;11;8;4;4;7;7;8;6;7;7;12;8;8;12;8;8;7;7;7;5;8;5;11;53;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK4_A:GLY.28-.;3DK4_A:GLY.29-.;3DK4_A:SER.30-.;3DK4_A:GLY.31-.;3DK4_A:GLY.32-.;3DK4_A:LEU.33-.;3DK4_A:ALA.34-.;3DK4_A:SER.35-.;3DK4_A:ALA.36-.;3DK4_A:ARG.38-.;3DK4_A:LEU.54-.;3DK4_A:GLY.55-.;3DK4_A:GLY.56-.;3DK4_A:THR.57-.;3DK4_A:VAL.59-.;3DK4_A:ASN.60-.;3DK4_A:CYS.63-.;3DK4_A:VAL.64-.;3DK4_A:PRO.65-.;3DK4_A:TYR.106-.;3DK4_A:LEU.110-.;3DK4_A:ILE.113-.;3DK4_A:TYR.114-.;3DK4_A:ASN.117-.;3DK4_A:LEU.118-.;3DK4_A:THR.339-.;3DK4_A:PRO.340-.;3DK4_A:VAL.341-.;3DK4_A:ALA.342-.;3DK4_A:ILE.343-.;3DK4_A:ALA.344-.;3DK4_A:ARG.347-.;3DK4_C:FAD..-.;3DK4_F:GSH..-. 0.0 0.0 2.0 0.0 0.0 False False E . 5.0 20.0 20.0 0.0 False 21.16;18.97;19.22;21.63;18.57;19.75;20.05;17.36;20.71;21.14;23.11;23.23;36.12;22.08;24.06;20.24;24.42;24.34;21.84;35.31 21.15999984741211;18.969999313354492;19.220001220703125;21.630001068115234;18.56999969482422;19.75;20.049999237060547;17.35999870300293;20.71000099182129;21.14000129699707;23.110000610351562;23.23000144958496;36.119998931884766;22.079999923706055;24.059999465942383;20.240001678466797;24.420000076293945;24.34000015258789;21.84000015258789;35.30999755859375 23.645000457763672;21.84000015258789;20.049999237060547;20.049999237060547;16.735000610351562;21.14000129699707;21.15499973297119;20.145000457763672;17.614998817443848;19.220001220703125;17.44999885559082;16.550000190734863;15.210000038146973;17.434999465942383;17.869998931884766;16.440000534057617;15.199999809265137;16.690000534057617;15.25;18.924999237060547 False 20.0 20.0 0.0 0.272075891494751 2.694674730300904 1.2 0.164 0.114 7.73 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.29 1.52 4976.0 1.5739922470795726 25.03125944882171 19.130001068115234 1.2 1.1 ? 3DK4 True 0.05 False True 3DK4_GSH_E 3dk4 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.2 3dk4__1__1.A_2.A__2.E_2.F 3dk4 1 artifact 43 20 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 2.E;2.F A;A 5;5 3dk4__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 57.255500000000005;20.178799999999995;39.2225 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 24 13 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_114_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_343_type:hydrophobic_contacts;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.A_473_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.G;2.G;2.F A;A;A 6;6;5 2.A_114_97;2.A_343_326;2.A_347_330;1.A_476_459;1.A_473_456 1.A_406_389;1.A_465_448;1.A_467_450;1.A_472_455;1.A_473_456;1.A_476_459;2.A_29_12;2.A_30_13;2.A_31_14;2.A_33_16;2.A_34_17;2.A_35_18;2.A_37_20;2.A_55_38;2.A_58_41;2.A_59_42;2.A_64_47;2.A_110_93;2.A_114_97;2.A_117_100;2.A_339_322;2.A_340_323;2.A_343_326;2.A_347_330 14.0 2.48 18.0 1.45 23.0 ['CB1,CG1', 'O2,C2', 'CA3,N3', 'CA3,C3'] ['3419', '10000', '2584', '303'] ['1.52', '1.23', '1.45', '1.51'] ['0.03', '0.02', '0.03', '0.02'] ['0.00', '0.00', '0.01', '0.02'] ['2.31', '2.91', '7.75', '5.02'] ['1.60', '1.29', '1.65', '1.61'] ['CB1,CG1,CD1', 'CA3,N3,C2', 'C3,CA3,N3'] ['372', '655', '241'] ['113.04', '121.37', '113.06'] ['2.23', '2.48', '3.08'] ['0.40', '0.05', '1.26'] ['-2.75', '-2.37', '-4.82'] ['106.89', '115.50', '98.20'] ['HB23', 'HB23'] ['1.87', '2.46'] ['0.74', '0.51'] ['12', '37'] Pass GSH -1945051 18 3DK4__F__GSH 0.925 0.116 28.66 1.0 20.0 1.0 A 482.0 F 5.0 . True 0.075;0.056;0.071;0.121;0.104;0.065;0.059;0.078;0.045;0.051;0.057;0.052;0.069;0.071;0.083;0.055;0.103 -0.06;-0.319;-0.192;0.23;0.437;-0.212;-0.681;-0.043;-0.762;-1.0;-0.49;-0.62;-0.131;-0.273;0.357;-0.844;nan 0.987;0.988;0.985;0.985;0.984;0.99;0.989;0.985;0.991;0.989;0.983;0.985;0.985;0.986;0.98;0.984;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.02;13.58;13.12;13.79;14.3;16.02;16.29;13.26;14.07;12.87;13.75;16.49;16.51;13.46;13.27;12.86;13.22;14.86;18.25;17.87;12.41;12.9;12.29;13.39;13.11;13.11;13.96;14.23;15.22;13.13;13.68;13.57;15.39;13.67;14.39;18.78;14.3;13.38;13.61;12.68;13.36;13.8;14.15;14.92;14.08;15.07;15.47;15.48;17.66;13.56;13.84;13.45;14.27;14.49;14.39;14.27;14.93;13.92;16.04;14.55;13.59;13.71;13.25;14.45;13.63;13.7;16.53;17.45;13.32;14.03;13.86;14.98;15.07;14.89;16.22;15.35;13.54;13.55;13.96;14.4;14.74;14.97;17.42;17.6;14.13;15.14;14.65;15.35;14.72;16.11;21.8;20.93;27.89;26.06;33.09;43.39;14.25;14.61;15.03;17.4;15.59;17.0;21.36;17.27;13.14;12.28;11.71;12.5;13.12;15.23;13.63;12.02;12.62;12.2;12.71;12.28;12.79;13.5;15.14;13.47;13.61;13.69;14.78;14.59;16.65;19.42;19.19;23.35;22.7;24.57;13.79;13.17;12.9;14.49;13.99;14.05;13.9;14.44;13.93;21.16;18.97;19.22;21.63;18.57;19.75;20.05;17.36;20.71;21.14;23.11;23.23;36.12;22.08;24.06;20.24;24.42;24.34;21.84;35.31 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;7;8;10;9;13;12;9;9;9;13;9;8;9;12;10;20 7;6;7;9;8;12;11;8;8;8;12;8;7;8;11;9;20 7;6;7;9;8;12;11;8;8;8;12;8;7;8;11;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3DK4_A:VAL.59-.;3DK4_A:CYS.63-.;3DK4_A:VAL.64-.;3DK4_A:LYS.67-.;3DK4_A:ASN.71-.;3DK4_A:TYR.106-.;3DK4_A:ARG.109-.;3DK4_A:LEU.110-.;3DK4_A:ASN.111-.;3DK4_A:ILE.113-.;3DK4_A:TYR.114-.;3DK4_A:ASN.117-.;3DK4_A:THR.339-.;3DK4_A:ILE.343-.;3DK4_A:PHE.372-.;3DK4_A:GLU.442-.;3DK4_E:GSH..-. 0.0 0.0 1.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 19.85;19.59;18.74;22.79;27.16;20.42;24.09;22.94;29.8;24.23;26.99;31.05;34.04;29.1;28.94;34.93;37.9;39.11;40.42;41.17 19.849998474121094;19.59000015258789;18.740001678466797;22.790000915527344;27.15999984741211;20.420000076293945;24.09000015258789;22.940000534057617;29.799999237060547;24.23000144958496;26.989999771118164;31.049999237060547;34.040000915527344;29.100000381469727;28.940000534057617;34.93000030517578;37.900001525878906;39.1099967956543;40.42000198364258;41.16999816894531 22.170000076293945;21.664999961853027;20.0649995803833;19.719999313354492;19.59000015258789;24.074999809265137;22.079999923706055;22.790000915527344;22.480000495910645;22.480000495910645;21.57999897003174;21.15999984741211;21.035000801086426;20.820000648498535;20.240001678466797;22.940000534057617;22.940000534057617;20.420000076293945;17.434999465942383;19.914999961853027 False 20.0 20.0 0.0 0.159158706665039 2.694674730300904 1.2 0.164 0.114 7.73 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.29 1.52 4976.0 1.5739922470795726 25.03125944882171 19.130001068115234 1.2 1.1 ? 3DK4 True 0.05 False True 3DK4_GSH_F 3dk4 2008-06-24 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.0 1.2 3dk4__1__1.A_2.A__2.E_2.F 3dk4 1 artifact 43 20 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 2.E;2.F A;A 5;5 3dk4__1__2.F 2 F GSH SMALLMOLECULE cofactor 11 54.7698;14.419899999999998;35.074400000000004 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 19 7 1.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_473_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_403_type:hydrophobic_contacts;2.A_106_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;2.A_114_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8001320,SCOP2B__8056194,Pfam__PF00070,Pfam__PF02852,UniProt__P00390-3,UniProt__P00390-1,UniProt__P00390,UniProt__P00390-5,UniProt__P00390-2,UniProt__P00390-4 1.G;2.E;2.G A;A;A 6;5;6 2.A_114_97;2.A_106_89;1.A_473_456;1.A_406_389;1.A_403_386 1.A_403_386;1.A_404_387;1.A_405_388;1.A_406_389;1.A_407_390;1.A_467_450;1.A_468_451;1.A_469_452;1.A_470_453;1.A_472_455;1.A_473_456;2.A_59_42;2.A_64_47;2.A_67_50;2.A_106_89;2.A_110_93;2.A_113_96;2.A_114_97;2.A_117_100 14.0 1.97 18.0 2.02 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['46.92'] ['22.80'] ['5.69'] ['1.09'] ['-95.40'] ['O11,C1', 'CD1,N2', 'CB2,CA2', 'C2,N3', 'CA3,C3', 'O31,C3'] ['7201', '1901', '34', '1637', '303', '9832'] ['1.22', '1.34', '1.53', '1.33', '1.51', '1.22'] ['0.03', '0.02', '0.01', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.01', '0.00', '0.00', '0.00'] ['2.71', '2.82', '3.97', '2.71', '3.53', '2.40'] ['1.30', '1.40', '1.57', '1.39', '1.58', '1.30'] ['O11,C1,CA1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O32,C3,O31'] ['639', '7200', '2669', '471', '34', '655', '9832'] ['122.14', '124.09', '122.02', '115.83', '114.19', '121.37', '123.30'] ['3.53', '2.27', '1.83', '1.73', '1.12', '2.48', '2.49'] ['0.18', '0.02', '0.02', '0.35', '4.10', '0.33', '0.03'] ['-2.64', '2.39', '2.43', '-3.20', '-6.41', '-2.74', '2.15'] ['112.83', '129.52', '126.46', '110.28', '106.99', '114.58', '128.66'] Pass GSH -1945421 49 6SSU__F__GSH 0.727 0.401 57.34 0.72 20.0 1.0 A 203.0 F 3.0 . True 0.132;0.165;0.158;0.182;0.131;0.142;0.212;0.119;0.154;0.182;0.155;0.224;0.215;0.222;0.196;0.12;0.188;0.141;0.142;0.159;0.125;0.164;0.114;0.144;0.141;0.204;0.101;0.14;0.171;0.136;0.14;0.13;0.147;0.183;0.2;0.17;0.136;0.176;0.218;0.164;0.158;0.166;0.142;0.122 -0.704;-0.244;-0.003;-0.019;-0.287;-0.463;0.764;-0.263;-0.07;-0.019;0.039;1.251;1.075;0.512;0.503;-0.64;0.328;-0.476;-0.132;0.013;-0.384;-0.064;-0.844;-0.266;-0.063;0.068;-0.773;-0.576;0.051;-0.4;-0.195;-0.281;-0.016;0.556;0.672;0.198;-0.4;0.298;0.459;0.248;-0.245;-0.136;-0.3;-0.606 0.971;0.96;0.972;0.945;0.972;0.946;0.922;0.967;0.941;0.955;0.963;0.948;0.925;0.913;0.969;0.971;0.953;0.958;0.975;0.971;0.979;0.925;0.935;0.978;0.976;0.907;0.963;0.955;0.985;0.963;0.938;0.967;0.972;0.984;0.965;0.977;0.984;0.944;0.906;0.977;0.972;0.944;0.954;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 36.44;40.07;40.01;45.22;45.94;47.73;50.22;70.7;45.04;44.13;39.56;40.81;44.29;45.81;44.57;48.55;49.15;49.92;46.58;45.81;43.57;42.07;44.84;42.67;36.52;35.77;42.22;39.78;43.38;45.42;40.87;43.63;44.08;38.69;45.7;47.35;51.62;53.49;51.52;56.96;63.13;66.67;34.18;32.7;43.48;48.64;38.5;42.34;45.29;48.92;49.08;45.43;49.65;50.0;54.21;47.54;47.99;44.49;45.13;51.88;48.66;56.76;60.72;54.34;45.43;46.63;45.89;49.99;39.58;52.01;52.65;52.28;48.21;56.57;59.79;56.63;61.09;62.44;56.51;61.83;62.51;42.46;39.73;42.4;46.55;46.84;42.16;41.02;50.41;55.54;57.05;62.94;48.88;46.03;43.65;49.43;39.9;48.38;42.33;47.05;45.39;45.47;47.16;44.16;48.3;45.65;46.38;50.81;46.51;47.23;61.41;61.22;57.6;59.3;48.55;53.95;47.66;55.15;62.77;72.57;45.91;56.34;49.66;51.01;51.51;45.37;52.02;43.35;56.32;52.66;49.59;47.38;53.35;47.77;51.43;53.17;57.06;49.41;54.47;74.14;45.33;50.36;54.99;56.74;56.17;55.24;58.1;58.26;61.36;57.23;61.14;45.9;46.47;45.11;53.92;58.97;59.58;65.4;60.66;49.93;48.67;51.72;50.69;49.84;48.63;53.46;53.22;56.02;51.51;48.64;52.44;60.53;48.82;58.89;48.64;45.98;47.42;50.29;46.31;47.72;47.74;50.08;46.87;52.22;45.88;49.91;43.82;47.91;53.8;41.83;53.05;47.8;53.79;53.97;62.77;69.85;67.69;70.32;53.84;51.21;53.11;53.95;45.38;56.71;62.42;68.94;61.78;53.56;53.31;47.75;51.92;51.36;47.55;44.32;50.85;57.42;55.22;60.59;51.2;55.14;53.88;56.95;62.66;61.17;68.79;79.08;74.13;57.84;51.56;53.28;49.58;50.36;52.41;48.97;50.26;46.14;48.32;53.89;46.18;46.04;46.59;48.18;47.21;49.78;50.7;47.75;44.81;53.24;56.93;58.07;56.09;50.37;44.43;41.08;48.19;41.39;40.3;44.66;45.95;46.8;47.57;50.99;53.78;62.96;54.7;54.31;47.34;49.46;50.49;46.09;49.91;42.42;48.45;42.11;42.43;48.49;42.34;49.32;45.22;41.11;40.62;44.15;51.15;38.16;45.15;47.52;50.85;56.91;52.82;47.67;49.57;60.41;57.0;54.0;51.55;53.11;48.12;45.27;51.98;49.34;48.22;49.0;50.14;50.68;49.28;50.17;48.21;52.56;43.47;53.38;50.12;49.1;48.13;50.62;48.71;43.75;47.24;46.02;48.19;46.94;50.48;50.31;56.88;60.79;54.41;67.23;66.82;65.14;66.27;54.79;65.36;63.42;53.93;52.41;54.69;53.68;49.84;46.89;48.94;52.09;43.67;45.85;47.89;51.65;48.35;54.94;55.32;52.81;48.59;51.53;52.43;60.97;65.13;51.89;49.76;53.22;56.74;58.86;50.38;55.42;55.37;58.5;52.89;63.3;63.58;51.16;55.97;45.05;58.15;40.32;48.95;47.84 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;12;6;10;9;7;12;12;13;13;6;12;9;12;9;10;7;12;6;9;10;8;5;10;6;12;9;8;8;8;8;6;8;12;8;12;12;6;10;10;8;12 9;11;11;11;5;9;8;6;11;11;12;12;5;11;8;11;8;9;6;11;5;8;9;7;4;9;5;11;8;7;7;7;7;5;7;11;7;11;11;5;9;9;7;11 9;11;11;11;5;9;8;6;11;11;12;12;5;11;8;11;8;9;6;11;5;8;9;7;4;9;5;11;8;7;7;7;7;5;7;11;7;11;11;5;9;9;7;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6SSU_A:GLU.53-.;6SSU_A:ARG.54-.;6SSU_A:PHE.56-.;6SSU_A:ARG.57-.;6SSU_A:ALA.58-.;6SSU_A:GLN.60-.;6SSU_A:ASN.61-.;6SSU_A:CYS.62-.;6SSU_A:PHE.65-.;6SSU_A:ARG.96-.;6SSU_A:TYR.99-.;6SSU_A:TYR.103-.;6SSU_A:ALA.107-.;6SSU_A:ARG.110-.;6SSU_A:ILE.111-.;6SSU_A:PHE.114-.;6SSU_A:LEU.118-.;6SSU_B:GLN.25-.;6SSU_B:SER.26-.;6SSU_B:PHE.28-.;6SSU_B:ALA.29-.;6SSU_B:LEU.30-.;6SSU_B:GLN.31-.;6SSU_B:VAL.32-.;6SSU_B:GLY.33-.;6SSU_B:LYS.34-.;6SSU_B:ALA.35-.;6SSU_B:ARG.36-.;6SSU_B:LEU.37-.;6SSU_B:VAL.41-.;6SSU_B:THR.42-.;6SSU_B:PRO.43-.;6SSU_B:PRO.44-.;6SSU_B:ALA.45-.;6SSU_B:VAL.46-.;6SSU_B:PHE.52-.;6SSU_B:VAL.55-.;6SSU_B:PHE.56-.;6SSU_B:ARG.57-.;6SSU_B:ALA.58-.;6SSU_B:GLN.59-.;6SSU_B:GLN.60-.;6SSU_B:VAL.63-.;6SSU_B:PHE.100-. 0.0 0.0 1.0 0.0 0.0 False False F . 3.0 20.0 20.0 20.0 False 49.24;50.84;54.78;49.35;61.16;56.08;59.13;53.34;50.99;60.54;60.47;57.28;61.27;58.77;71.05;58.05;54.92;58.7;55.37;65.57 49.2400016784668;50.84000015258789;54.78000259399414;49.349998474121094;61.15999984741211;56.08000183105469;59.12999725341797;53.34000015258789;50.9900016784668;60.540000915527344;60.470001220703125;57.28000259399414;61.27000045776367;58.77000045776367;71.05000305175781;58.04999923706055;54.92000198364258;58.70000076293945;55.369998931884766;65.56999969482422 48.45000076293945;49.28000068664551;48.96000099182129;50.01499938964844;49.040000915527344;50.4900016784668;50.84499931335449;52.34000015258789;52.65999984741211;53.32499885559082;53.17999839782715;53.67500114440918;53.96000099182129;53.30999755859375;53.560001373291016;53.1099967956543;52.260000228881836;51.529998779296875;51.64999771118164;51.529998779296875 True 20.0 20.0 0.0 0.2195484638214111 0.766857385635376 2.5 0.27 0.22 7.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 7.84 3349.0 1.4998445928160429 59.81934430013874 56.26500129699707 2.499 2.49 1.45 6SSU True 0.05 False False 6SSU_GSH_F 6ssu 2019-09-09 trimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.499 6ssu__1__1.A_1.B__1.F 6ssu 1 artifact 24 7 1.A;1.B A;B 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.A;1.B A;B 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.F A 3 6ssu__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -11.118550000000003;-12.81745;-5.8494 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 23 7 1.A_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_99_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_96_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.A;1.B A;B 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.I A 5 1.A_96_86;1.A_61_51;1.A_99_89;1.A_103_93;1.B_36_27 1.A_57_47;1.A_58_48;1.A_61_51;1.A_64_54;1.A_65_55;1.A_99_89;1.A_103_93;1.A_110_100;1.A_114_104;1.B_28_19;1.B_29_20;1.B_30_21;1.B_32_23;1.B_33_24;1.B_36_27;1.B_43_34;1.B_44_35;1.B_45_36;1.B_46_37;1.B_52_43;1.B_56_47;1.B_59_50;1.B_60_51 15.0 1.98 12.0 2.78 15.0 ['OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['2242', '2112', '928', '1831', '117', '116'] ['70.40', '69.57', '173.05', '172.26', '54.90', '66.73'] ['28.86', '29.50', '8.40', '9.24', '18.57', '19.13'] ['0.02', '0.09', '6.38', '0.23', '34.01', '28.66'] ['3.12', '4.17', '0.11', '0.22', '0.00', '0.00'] ['113.70', '-67.42', '-0.22', '178.63', '-12.49', '-136.56'] ['CA1,N1', 'CD1,N2', 'C2,N3', 'CA3,N3'] ['21', '1901', '1637', '4520'] ['1.47', '1.34', '1.33', '1.46'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-2.15', '3.96', '3.11', '-2.58'] ['1.42', '1.42', '1.40', '1.41'] ['CG1,CB1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '2669', '471', '34', '34', '302', '54'] ['113.84', '122.02', '115.83', '111.28', '114.19', '122.34', '110.43'] ['2.33', '1.83', '1.73', '1.43', '1.12', '1.44', '1.93'] ['3.08', '0.08', '2.04', '0.12', '0.32', '1.48', '9.47'] ['-3.08', '-2.66', '4.17', '2.20', '-3.05', '4.05', '-6.33'] ['106.65', '117.15', '123.07', '114.43', '110.77', '128.16', '98.23'] ['N1', 'HN11', 'HN11', 'O12', 'HG12', 'HG12', 'HG12', 'HB13', 'SG2'] ['2.39', '2.27', '1.80', '2.15', '2.15', '1.82', '2.37', '2.60', '2.60'] ['0.56', '0.47', '0.45', '0.44', '0.44', '0.43', '0.40', '0.41', '0.41'] ['12', '23', '31', '34', '34', '40', '51', '44', '44'] yes 0.0 7.0 Fail GSH -1945423 51 6SSU__H__GSH 0.805 0.207 83.24 1.0 20.0 1.0 C 201.0 H 3.0 . True 0.16;0.171;0.141;0.185;0.18;0.175;0.141;0.156;0.183;0.144;0.19;0.142;0.212;0.143;0.135;0.123;0.137;0.13;0.163;0.158;0.182;0.151;0.142;0.151;0.169;0.233;0.197;0.156;0.197;0.117;0.179;0.189;0.231;0.161;0.165;0.218;0.143;0.152;0.148;0.236;0.184;0.153;0.175;0.167;0.221 -0.218;0.318;-0.288;0.588;0.197;-0.014;-0.317;0.157;-0.192;-0.523;0.361;-0.3;0.974;-0.078;-0.203;-0.417;-0.384;-0.472;0.052;-0.003;-0.019;-0.34;-0.463;-0.149;-0.245;0.658;0.621;-0.037;0.18;-0.514;0.041;0.177;1.043;0.568;-0.294;1.002;-0.383;-0.416;-0.084;1.462;0.572;-0.403;0.152;0.147;0.866 0.964;0.974;0.974;0.969;0.972;0.969;0.981;0.896;0.949;0.935;0.969;0.98;0.931;0.97;0.942;0.98;0.96;0.983;0.985;0.972;0.945;0.964;0.946;0.956;0.938;0.944;0.954;0.948;0.929;0.963;0.906;0.979;0.906;0.949;0.942;0.9;0.974;0.961;0.953;0.894;0.968;0.915;0.937;0.927;0.966 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;12;6;9;10;8;5;10;12;9;8;8;8;8;6;8;12;8;12;12;10;10;8;10;12;8;12;12;6;10;10;9;7;10;12;9;12;13;13;6;12;9;12;9 9;6;11;5;8;9;7;4;9;11;8;7;7;7;7;5;7;11;7;11;11;9;9;7;9;11;7;11;11;5;9;9;8;6;9;11;8;11;12;12;5;11;8;11;8 9;6;11;5;8;9;7;4;9;11;8;7;7;7;7;5;7;11;7;11;11;9;9;7;9;11;7;11;11;5;9;9;8;6;9;11;8;11;12;12;5;11;8;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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6SSU_A:GLN.25-.;6SSU_A:SER.26-.;6SSU_A:PHE.28-.;6SSU_A:ALA.29-.;6SSU_A:LEU.30-.;6SSU_A:GLN.31-.;6SSU_A:VAL.32-.;6SSU_A:GLY.33-.;6SSU_A:LYS.34-.;6SSU_A:ARG.36-.;6SSU_A:LEU.37-.;6SSU_A:VAL.41-.;6SSU_A:THR.42-.;6SSU_A:PRO.43-.;6SSU_A:PRO.44-.;6SSU_A:ALA.45-.;6SSU_A:VAL.46-.;6SSU_A:PHE.52-.;6SSU_A:VAL.55-.;6SSU_A:PHE.56-.;6SSU_A:ARG.57-.;6SSU_A:GLN.59-.;6SSU_A:GLN.60-.;6SSU_A:VAL.63-.;6SSU_C:GLU.53-.;6SSU_C:ARG.54-.;6SSU_C:VAL.55-.;6SSU_C:PHE.56-.;6SSU_C:ARG.57-.;6SSU_C:ALA.58-.;6SSU_C:GLN.59-.;6SSU_C:GLN.60-.;6SSU_C:ASN.61-.;6SSU_C:CYS.62-.;6SSU_C:GLU.64-.;6SSU_C:PHE.65-.;6SSU_C:ILE.68-.;6SSU_C:ARG.96-.;6SSU_C:TYR.99-.;6SSU_C:TYR.103-.;6SSU_C:ALA.107-.;6SSU_C:ARG.110-.;6SSU_C:ILE.111-.;6SSU_C:PHE.114-.;6SSU_C:LEU.118-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 76.97;85.74;85.16;82.51;90.62;79.19;73.79;83.2;79.82;93.61;91.25;87.77;75.88;77.91;92.14;83.24;79.8;77.82;86.27;82.16 76.97000122070312;85.73999786376953;85.15999603271484;82.51000213623047;90.6199951171875;79.18999481201172;73.78999328613281;83.19999694824219;79.81999969482422;93.61000061035156;91.25;87.7699966430664;75.8800048828125;77.91000366210938;92.13999938964844;83.23999786376953;79.80000305175781;77.81999969482422;86.2699966430664;82.15999603271484 51.5049991607666;53.28000259399414;49.82499885559082;47.980003356933594;53.26000213623047;49.44000244140625;47.935001373291016;53.28000259399414;59.95000076293945;58.9950008392334;65.0199966430664;64.95999908447266;66.54000091552734;60.40999984741211;55.73500061035156;62.36000061035156;61.709999084472656;55.900001525878906;54.7400016784668;55.864999771118164 False 20.0 20.0 0.0 0.2095339298248291 0.766857385635376 2.5 0.27 0.22 7.85 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.88 7.84 3349.0 1.4998445928160429 59.81934430013874 56.26500129699707 2.499 2.49 1.45 6SSU True 0.05 False False 6SSU_GSH_H 6ssu 2019-09-09 trimeric X-RAY DIFFRACTION TRANSFERASE 5.5 2.499 6ssu__1__1.A_1.C__1.H 6ssu 1 artifact 23 16 1.A;1.C A;C 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.A;1.C A;C 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.H C 3 6ssu__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -10.744999999999997;-15.632600000000002;13.023850000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 16 1.A_36_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_36_type:hydrogen_bonds__donortype:Nam__acceptortype:Ng+__protisdon:False__sidechain:True;1.A_36_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_29_type:hydrophobic_contacts;1.A_32_type:hydrophobic_contacts;1.C_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.C_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_103_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_57_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.C A;C 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.A;1.C A;C 1;1 153;153 Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735;Pfam__PF01124,UniProt__Q99735-1,UniProt__Q99735-2,UniProt__Q99735 1.A_59_49;1.A_32_22;1.A_60_50;1.A_36_26;1.A_29_19;1.C_57_47;1.C_61_51;1.C_64_54;1.C_110_100;1.C_103_93 1.A_28_18;1.A_29_19;1.A_30_20;1.A_32_22;1.A_33_23;1.A_36_26;1.A_43_33;1.A_44_34;1.A_45_35;1.A_46_36;1.A_56_46;1.A_59_49;1.A_60_50;1.C_53_43;1.C_57_47;1.C_58_48;1.C_61_51;1.C_64_54;1.C_65_55;1.C_99_89;1.C_103_93;1.C_110_100;1.C_114_104 15.0 2.07 12.0 1.47 15.0 ['C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['40', '3406', '3314', '117', '116'] ['71.21', '47.83', '46.97', '59.71', '57.46'] ['53.57', '24.79', '25.80', '6.50', '5.79'] ['5.30', '0.08', '0.13', '44.01', '45.72'] ['2.50', '3.90', '4.47', '0.00', '0.00'] ['43.29', '118.22', '-62.19', '-124.52', '115.86'] ['CD1,N2', 'C2,N3', 'CB2,SG2'] ['1901', '1637', '136'] ['1.34', '1.33', '1.81'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['3.79', '4.62', '-2.09'] ['1.42', '1.43', '1.77'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['471', '34', '34'] ['115.83', '111.28', '114.19'] ['1.73', '1.43', '1.12'] ['0.15', '1.72', '0.17'] ['2.19', '-2.88', '-2.91'] ['119.64', '107.17', '110.92'] ['N1', 'C3'] ['2.43', '2.26'] ['0.51', '0.48'] ['15', '20'] Fail GSH -1948204 340 6AP9__C__GSH__A 0.954 0.08 12.7 0.32 20.0 1.0 A 301.0 C 2.0 . A True 0.046;0.048;0.063;0.057;0.051;0.082;0.057;0.093;0.08;0.067;0.055;0.064;0.06;0.061;0.057;0.071;0.058;0.052;0.068;0.108;0.094;0.088;0.102;0.056;0.081;0.063;0.085;0.039;0.05;0.057;0.079;0.068;0.063;0.061 -1.065;-1.057;-0.691;-0.863;-0.645;-0.431;-0.533;0.123;0.07;-0.891;-0.596;-0.511;-0.455;-0.771;-0.961;-0.336;-1.042;-0.88;-0.648;0.402;0.031;0.102;0.43;-0.958;-0.448;-0.804;0.135;-1.023;-0.666;-0.713;-0.053;-0.772;-0.607;-0.992 0.985;0.981;0.986;0.971;0.988;0.985;0.995;0.983;0.955;0.969;0.986;0.985;0.975;0.972;0.977;0.974;0.977;0.983;0.988;0.99;0.988;0.991;0.987;0.987;0.981;0.976;0.959;0.986;0.974;0.99;0.99;0.978;0.982;0.973 1.0;1.0;0.7714285714285714;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.71;9.41;8.43;9.7;7.91;7.2;7.48;9.71;9.71;13.59;11.05;13.48;9.38;9.14;9.31;8.61;8.7;10.33;13.19;10.62;17.6;13.81;14.45;7.22;8.45;8.55;9.61;11.99;9.3;10.98;7.64;6.77;9.11;8.65;9.68;8.78;9.56;14.96;11.8;11.95;14.88;8.31;9.3;10.19;8.54;9.26;7.68;7.7;8.73;7.43;10.53;11.61;11.01;10.08;9.87;12.2;7.7;8.01;8.15;7.53;7.73;9.09;7.12;6.8;7.98;7.94;8.27;6.73;10.11;9.77;18.16;14.92;23.65;19.65;14.36;14.37;14.45;14.6;14.7;14.98;12.58;13.34;11.87;12.19;14.55;11.55;17.73;14.9;13.3;14.23;17.25;19.53;17.99;10.78;8.74;11.33;13.91;9.64;11.97;7.93;9.27;9.4;10.74;9.59;8.51;8.26;6.82;9.08;7.51;7.19;7.61;9.83;12.38;11.78;11.3;8.93;9.86;8.48;9.4;11.82;11.2;12.24;15.39;15.81;8.6;7.39;8.72;10.54;8.34;8.52;9.59;11.57;8.93;7.72;9.23;9.13;8.21;9.62;9.6;6.57;7.06;8.54;9.76;8.34;10.76;12.23;15.96;15.62;6.28;6.12;9.63;9.04;7.87;7.07;8.04;9.12;9.62;8.26;10.37;14.16;6.87;6.66;7.13;6.63;7.02;7.55;9.57;9.99;7.25;6.3;5.74;5.03;7.05;7.13;8.7;6.42;6.27;5.52;6.94;7.04;6.5;7.54;9.23;5.62;6.49;6.03;5.85;5.24;6.33;5.61;7.24;4.84;6.64;6.39;5.69;5.78;6.34;9.39;7.77;7.91;7.89;8.91;8.26;11.09;11.3;9.01;13.07;8.26;8.18;10.38;11.34;8.09;11.48;10.67;8.51;9.3;9.44;9.49;11.25;12.68;14.02;15.5;13.18;12.48;16.62;16.55;14.72;18.66;18.73;24.64;19.27;20.32;23.64;17.67;21.43;18.23;20.95;23.8;10.16;9.26;10.88;15.2;10.57;10.44;11.88;10.15;12.89;16.36;23.32;22.44;6.34;5.08;6.27;7.51;7.75;10.22;10.23;9.27;6.97;6.71;7.43;7.1;6.49;6.31;8.43;8.17;7.82;10.6;11.4;12.04;16.29;6.67;5.49;8.79;9.24;7.55;11.5;14.06;11.6;11.24;12.22;14.31;13.57;11.77;14.11;17.93;31.38;30.6 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5;9;5;10;9;10 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4;8;4;9;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6AP9_A:TYR.8-.;6AP9_A:PHE.9-.;6AP9_A:VAL.11-A;6AP9_A:ARG.12-.;6AP9_A:GLY.13-.;6AP9_A:ARG.14-.;6AP9_A:CYS.15-.;6AP9_A:LEU.18-.;6AP9_A:TRP.39-.;6AP9_A:LYS.45-.;6AP9_A:CYS.48-.;6AP9_A:TYR.50-.;6AP9_A:GLY.51-.;6AP9_A:GLN.52-.;6AP9_A:LEU.53-.;6AP9_A:PRO.54-.;6AP9_A:LYS.55-.;6AP9_A:TYR.64-.;6AP9_A:GLN.65-.;6AP9_A:SER.66-.;6AP9_A:ASN.67-.;6AP9_A:THR.68-.;6AP9_A:ILE.69-.;6AP9_A:GLU.98-.;6AP9_A:ARG.101-.;6AP9_A:ILE.105-.;6AP9_A:TYR.109-.;6AP9_A:ASN.205-.;6AP9_A:GLY.206-.;6AP9_B:ASP.95-.;6AP9_B:GLY.96-.;6AP9_B:GLU.98-.;6AP9_B:ASP.99-.;6AP9_B:LYS.103-. 4.0 0.0 1.0 0.0 0.0 False False C . 2.0 20.0 20.0 20.0 False 9.64;8.74;9.98;7.02;7.4;10.32;12.06;11.54;13.65;13.44;15.59;14.58;10.02;8.69;19.86;15.91;15.68;16.55;16.66;16.69 9.640000343322754;8.739999771118164;9.979999542236328;7.019999980926514;7.400000095367432;10.320000648498535;12.0600004196167;11.539999961853027;13.65000057220459;13.4399995803833;15.59000015258789;14.579999923706055;10.020000457763672;8.690000534057617;19.85999870300293;15.90999984741211;15.680000305175781;16.549999237060547;16.65999984741211;16.690000534057617 9.924999713897705;9.625000476837158;9.620000839233398;9.244999885559082;9.569999694824219;10.75499963760376;10.680000305175781;11.779999732971191;13.279999732971191;11.820000648498535;13.130000114440918;13.4399995803833;12.375;12.239999771118164;11.880000114440918;14.40999984741211;14.369999885559082;14.5;14.59000015258789;14.539999961853027 False 20.0 20.0 0.0 0.2854204177856445 2.7935805320739746 1.55 0.1814 0.1456 3.9 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 0.72 4359.0 1.1770141973796635 17.344529058436862 13.660000801086426 1.55 1.55 ? 6AP9 True 0.0358 False False 6AP9_GSH_C 6ap9 2017-08-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.55 6ap9__1__1.A__1.C_1.D 6ap9 1 holo 40 27 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;1.D A;A 2;3 6ap9__1__1.C 1 C GSH SMALLMOLECULE cofactor 10 23.1755;-3.7721999999999993;7.576299999999999 [S][CH][C@@H](/C(=N/CC(=O)O)/[O])NC(=O)CC[C@@H](C(=O)[O])N [H]OC(=O)C([H])([H])N([H])C(=[O])[C@]([H])([C][S])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C([O])=O)N([H])[H] 303.0525061360004 -2.027109999999998 4.0 6.0 0.0 20.0 False False True True 7 18 12 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.P A;A 3;7 1.A_67_66;1.A_66_65;1.A_45_44;1.A_65_64;1.A_53_52;1.A_52_51;1.A_14_13 1.A_8_7;1.A_9_8;1.A_13_12;1.A_14_13;1.A_39_38;1.A_45_44;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_98_97;1.A_109_108;1.B_95_93;1.B_99_97 15.0 1.3 18.0 1.85 23.0 ['CB2,CA2', 'O31,C3', 'O32,C3'] ['34', '9832', '9831'] ['1.53', '1.22', '1.30'] ['0.01', '0.03', '0.03'] ['0.00', '0.00', '0.00'] ['2.66', '3.64', '-2.51'] ['1.56', '1.34', '1.22'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '34', '303'] ['113.38', '124.09', '113.84', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.12', '3.47'] ['0.15', '0.02', '1.59', '3.98', '0.46'] ['2.07', '-2.14', '-2.44', '-6.30', '2.40'] ['120.43', '119.23', '108.15', '107.11', '121.07'] Fail GSH -1948206 342 6AP9__I__GSH__A 0.962 0.067 16.49 0.27 20.0 1.0 B 301.0 I 2.0 . A True 0.067;0.075;0.056;0.047;0.058;0.051;0.06;0.067;0.064;0.043;0.063;0.049;0.066;0.094;0.146;0.084;0.07;0.061;0.068;0.049;0.056;0.055;0.056;0.06;0.076;0.069;0.076;0.055;0.075;0.068;0.075;0.054;0.068;0.06;0.067 -0.536;-0.137;-0.958;-0.889;-1.042;-0.911;-0.676;-0.571;-0.742;-0.814;-0.76;-0.785;-0.69;0.557;0.718;-0.606;-0.123;-0.603;-0.285;-0.981;-0.991;-0.689;-1.075;-0.634;-0.508;-0.382;-0.314;-0.683;-0.424;-0.772;-0.552;-1.089;-0.388;-0.621;-0.307 0.985;0.988;0.987;0.986;0.976;0.975;0.959;0.975;0.953;0.982;0.98;0.991;0.986;0.918;0.916;0.913;0.985;0.961;0.969;0.971;0.968;0.973;0.97;0.97;0.977;0.989;0.989;0.99;0.973;0.978;0.974;0.976;0.966;0.955;0.943 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6171428571428572;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 6.36;7.19;7.27;8.12;9.58;11.19;9.97;10.53;8.53;8.71;6.56;8.81;7.77;7.91;7.89;8.91;8.26;11.09;11.3;9.01;13.07;8.48;8.13;8.44;9.89;9.17;19.66;16.75;14.86;11.34;13.94;12.09;14.82;16.22;16.16;20.14;32.75;37.1;13.14;12.29;14.54;17.53;11.87;12.53;12.71;10.64;10.93;15.39;11.44;15.71;13.04;18.0;18.12;14.81;15.68;16.11;24.17;17.25;26.48;26.05;21.85;11.72;11.95;7.45;11.44;16.05;14.83;16.3;11.58;11.79;11.01;11.32;10.93;13.26;11.21;21.61;16.96;19.24;21.11;11.57;11.15;10.96;11.25;9.73;8.29;12.06;9.8;11.53;11.99;13.22;13.01;12.71;13.28;15.48;11.42;11.59;9.87;9.78;9.93;12.69;8.49;7.94;9.19;9.14;11.94;9.83;11.98;11.42;24.31;23.65;31.34;25.35;20.24;18.23;26.03;18.51;25.02;22.44;18.53;18.03;20.21;17.99;29.23;31.25;25.43;32.66;37.63;41.72;55.0;46.12;57.39;20.57;18.19;27.46;21.22;18.28;21.88;20.19;24.22;19.83;16.03;16.24;13.81;18.11;13.78;18.19;13.44;13.03;14.13;14.04;13.43;11.19;11.35;12.44;11.57;11.91;12.34;11.42;14.07;18.81;16.22;16.41;12.86;14.31;10.54;13.38;14.58;14.83;16.33;18.74;21.87;12.99;12.99;14.74;15.09;15.73;14.68;16.55;13.82;11.85;11.99;16.74;12.68;14.09;12.62;11.54;14.69;13.61;12.42;14.68;12.73;14.55;15.2;23.05;22.61;10.31;9.76;11.89;12.17;13.08;13.93;13.95;12.8;15.97;14.89;16.1;19.17;10.32;10.19;10.89;9.85;8.55;9.06;12.08;11.94;9.85;9.69;7.89;9.25;9.14;6.91;9.15;8.49;7.6;6.72;8.91;8.1;8.94;9.57;11.4;6.01;7.65;7.75;8.05;9.59;9.45;10.3;8.64;9.21;7.39;9.19;8.74;12.3;7.69;12.43;6.49;6.31;8.43;8.17;7.82;10.6;11.4;12.04;16.29;7.22;7.42;8.42;10.77;7.41;9.09;10.66;9.5;10.68;10.44;10.2;10.05;11.68;14.54;14.0;10.2;14.7;14.76;14.46;14.82;16.73;23.72;26.32;15.62;20.36;19.38;25.11;22.1;22.38;20.77;25.94;12.24;11.74;14.56;19.57;11.2;13.91;13.91;12.95;17.33;23.73;23.73;25.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B 9;5;10;9;10;13;12;8;12;5;12;7;9;15;10;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;9;13;9;5 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4 8;4;9;8;9;12;11;7;11;4;11;6;8;14;9;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;8;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6AP9_A:ASP.95-.;6AP9_A:GLY.96-.;6AP9_A:GLU.98-.;6AP9_A:ASP.99-.;6AP9_A:LYS.103-.;6AP9_B:TYR.8-.;6AP9_B:PHE.9-.;6AP9_B:VAL.11-A;6AP9_B:ARG.12-.;6AP9_B:GLY.13-.;6AP9_B:ARG.14-.;6AP9_B:CYS.15-.;6AP9_B:LEU.18-.;6AP9_B:TRP.39-.;6AP9_B:GLN.40-.;6AP9_B:LYS.45-.;6AP9_B:CYS.48-.;6AP9_B:TYR.50-.;6AP9_B:GLY.51-.;6AP9_B:GLN.52-.;6AP9_B:LEU.53-.;6AP9_B:PRO.54-.;6AP9_B:LYS.55-.;6AP9_B:TYR.64-.;6AP9_B:GLN.65-.;6AP9_B:SER.66-.;6AP9_B:ASN.67-.;6AP9_B:THR.68-.;6AP9_B:ILE.69-.;6AP9_B:GLU.98-.;6AP9_B:ARG.101-.;6AP9_B:ILE.105-.;6AP9_B:TYR.109-.;6AP9_B:ASN.205-.;6AP9_B:GLY.206-. 6.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 20.0 False 11.83;11.52;10.51;11.85;6.25;12.25;14.19;14.84;15.04;15.6;17.51;18.11;15.52;17.74;26.75;21.76;21.83;21.89;22.18;22.58 11.829999923706055;11.520000457763672;10.510000228881836;11.850000381469727;6.25;12.25;14.190000534057617;14.84000015258789;15.039999961853027;15.600000381469727;17.510000228881836;18.110000610351562;15.520000457763672;17.740001678466797;26.75;21.760000228881836;21.829999923706055;21.889999389648438;22.18000030517578;22.579999923706055 12.25;12.860000610351562;12.269999504089355;11.989999771118164;12.300000190734863;14.190000534057617;14.240000247955322;15.240000247955322;15.620000839233398;15.434999942779541;16.27500057220459;17.510000228881836;17.34999942779541;16.329999923706055;15.065000057220459;18.740001678466797;18.77500057220459;19.505000114440918;19.18000030517578;20.225001335144043 False 20.0 20.0 0.0 0.2889323234558105 2.7935805320739746 1.55 0.1814 0.1456 3.9 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 0.72 4359.0 1.1770141973796635 17.344529058436862 13.660000801086426 1.55 1.55 ? 6AP9 True 0.0358 False False 6AP9_GSH_I 6ap9 2017-08-17 dimeric X-RAY DIFFRACTION TRANSFERASE 6.0 1.55 6ap9__1__1.A_1.B__1.I_1.J 6ap9 1 holo 42 27 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.I;1.J B;B 2;3 6ap9__1__1.I 1 I GSH SMALLMOLECULE cofactor 10 19.70105;3.246249999999999;28.6515 [S]C[C@@H](/C(=N/CC(=O)[O])/[O])NC(=O)CC[C@@H](C(=O)[O])N [H]N(C(=[O])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C([O])=O)N([H])[H])C([H])([H])[S])C([H])([H])C([O])=O 304.0603311680004 -2.1933999999999987 3.0 5.0 0.0 20.0 False False True True 8 19 12 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.Q;1.J B;B 7;3 1.B_53_51;1.B_14_12;1.B_65_63;1.B_66_64;1.B_45_43;1.B_67_65;1.B_52_50;1.A_99_98 1.A_95_94;1.A_99_98;1.B_8_6;1.B_9_7;1.B_13_11;1.B_14_12;1.B_39_37;1.B_45_43;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_98_96;1.B_105_103;1.B_109_107 15.0 1.67 18.0 1.4 23.0 ['N3,C2,CA2,N2'] ['3314'] ['100.82'] ['52.77'] ['0.11'] ['3.62'] ['170.76'] ['O11,C1', 'O12,C1', 'O31,C3', 'O32,C3'] ['7201', '7199', '9832', '9831'] ['1.22', '1.30', '1.22', '1.30'] ['0.03', '0.03', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['3.94', '-2.68', '3.83', '-2.77'] ['1.34', '1.21', '1.34', '1.21'] ['O12,C1,CA1', 'O12,C1,O11', 'CA2,CB2,SG2', 'O32,C3,O31'] ['639', '7200', '34', '9832'] ['113.38', '124.09', '114.19', '123.30'] ['3.41', '2.27', '1.12', '2.49'] ['0.11', '0.01', '0.24', '0.01'] ['2.23', '-2.00', '-2.97', '-2.16'] ['120.98', '119.55', '110.85', '117.91'] Fail GSH -1948380 115 3UAR__B__GSH 0.929 0.12 88.85 1.0 20.0 1.0 A 226.0 B 2.0 . True 0.159;0.164;0.194;0.16;0.122;0.133;0.109;0.088;0.15;0.203;0.191;0.311;0.298;0.235;0.16;0.21;0.142;0.099;0.19;0.149;0.157;0.112;0.18;0.198;0.153;0.127;0.185;0.211;0.211;0.203;0.193;0.163;0.148;0.139;0.176;0.097;0.154;0.149;0.156;0.232;0.147 -0.259;-0.183;0.163;-0.099;-0.513;-0.492;-0.63;-1.082;-0.591;0.315;0.168;1.692;1.825;0.165;-0.327;0.26;-0.474;-1.385;0.39;-0.412;-0.359;-0.79;0.188;0.089;-0.236;-0.957;0.088;0.202;0.433;0.207;0.38;-0.09;-0.372;-0.929;-0.097;-0.845;-0.28;-0.412;-0.192;0.74;-0.385 0.96;0.928;0.976;0.982;0.959;0.971;0.968;0.969;0.985;0.952;0.857;0.965;0.959;0.942;0.982;0.978;0.958;0.945;0.976;0.953;0.977;0.99;0.988;0.989;0.989;0.98;0.984;0.972;0.983;0.984;0.966;0.991;0.986;0.962;0.966;0.952;0.949;0.983;0.986;0.959;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 77.21;77.76;76.44;76.06;79.33;81.27;84.66;82.97;83.21;83.85;86.96;85.06;75.58;80.93;83.48;83.17;81.08;78.54;66.23;83.45;69.29;75.06;75.07;83.6;85.67;88.26;88.28;88.69;87.91;92.42;91.56;101.35;95.79;97.68;94.15;86.78;86.53;87.79;91.58;85.91;84.76;84.54;88.45;83.88;84.55;85.75;84.41;84.73;87.07;87.9;85.19;89.34;88.47;82.97;77.86;90.37;96.36;80.1;77.04;77.56;78.62;73.95;74.22;77.32;75.01;76.35;74.66;72.13;78.82;77.84;69.59;93.33;94.8;98.59;96.81;94.22;86.59;95.64;100.67;101.56;102.03;97.94;104.77;113.63;114.47;121.49;103.27;103.96;106.32;107.22;103.25;103.52;102.55;97.99;108.07;106.94;107.76;109.45;104.85;100.07;100.5;100.17;98.04;93.64;95.32;96.93;91.28;93.55;91.89;91.88;90.08;88.69;86.09;82.37;84.78;78.04;86.58;77.69;91.33;88.73;88.69;89.65;85.68;88.39;94.98;87.75;88.26;85.46;87.26;90.36;84.54;84.43;87.91;80.98;86.61;83.82;83.3;82.43;82.95;75.29;75.43;75.79;79.74;80.75;83.35;85.85;90.82;82.5;78.75;80.06;77.96;77.28;87.65;89.04;86.14;89.99;91.54;91.19;80.72;78.89;80.07;80.77;83.66;79.75;67.01;80.42;81.14;79.09;77.64;77.39;77.24;76.82;78.63;76.1;77.29;77.67;79.15;78.13;76.93;74.41;74.37;68.95;76.73;79.15;84.87;90.16;74.29;74.61;76.6;74.56;76.66;76.0;62.08;74.85;74.29;79.58;80.69;71.71;84.16;89.31;84.45;84.25;80.27;79.47;77.4;76.3;83.62;87.76;99.94;90.64;72.35;70.0;69.01;74.15;71.48;72.6;82.72;91.16;88.35;69.72;67.76;69.78;74.94;63.65;59.66;65.42;66.8;70.85;73.37;74.45;68.39;67.5;60.78;63.99;74.03;75.68;75.93;72.63;73.03;100.52;74.03;74.13;76.63;79.51;69.64;68.54;69.42;73.94;77.64;80.76;83.03;77.61;73.4;84.03;76.4;88.45;83.75;80.95;84.65;85.2;85.71;84.85;88.01;90.96;91.43;76.6;84.83;86.04;90.28;94.94;84.71;91.34;94.22;89.63;89.37;88.05;91.7;93.41;94.92;95.88;94.4;97.64;100.16;102.35;103.61;100.07;102.09;90.91;105.65;101.82;104.26;113.04;104.07;112.8;111.51;74.68;73.63;74.13;74.71;73.93;73.96;75.97;70.32;63.73;72.49;76.67;77.66;75.05;76.46;79.8;80.72;74.11;77.38;73.54;78.42;80.01;81.43;86.92;79.49;84.16;82.96;86.66;86.26;86.39;87.99;88.41;87.31;85.17;86.28;86.94;88.64;78.39;89.98;81.82;82.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;12;8;5;6;7;7;9;8;9;9;5;10;12;9;9;10;5;13;8;8;6;9;8;10;9;10;8;9;7;8;11;10;12;5;15;13;8;8;15 12;12;11;7;4;5;6;6;8;7;8;8;4;9;11;8;8;9;4;12;7;7;5;8;7;9;8;9;7;8;6;7;10;9;11;4;14;12;7;7;14 12;12;11;7;4;5;6;6;8;7;8;8;4;9;11;8;8;9;4;12;7;7;5;8;7;9;8;9;7;8;6;7;10;9;11;4;14;12;7;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UAR_A:TYR.6-.;3UAR_A:TYR.7-.;3UAR_A:PHE.8-.;3UAR_A:PRO.9-.;3UAR_A:GLY.10-.;3UAR_A:ALA.11-.;3UAR_A:CYS.12-.;3UAR_A:SER.13-.;3UAR_A:LEU.14-.;3UAR_A:VAL.32-.;3UAR_A:ASP.33-.;3UAR_A:LEU.34-.;3UAR_A:GLY.35-.;3UAR_A:LYS.37-.;3UAR_A:PHE.45-.;3UAR_A:LEU.46-.;3UAR_A:ASN.49-.;3UAR_A:LYS.51-.;3UAR_A:GLY.52-.;3UAR_A:TYR.53-.;3UAR_A:VAL.54-.;3UAR_A:PRO.55-.;3UAR_A:ALA.56-.;3UAR_A:LEU.65-.;3UAR_A:THR.66-.;3UAR_A:GLU.67-.;3UAR_A:ASP.68-.;3UAR_A:GLN.69-.;3UAR_A:VAL.70-.;3UAR_A:ILE.71-.;3UAR_A:SER.104-.;3UAR_A:THR.105-.;3UAR_A:HIS.108-.;3UAR_A:LYS.109-.;3UAR_A:PHE.111-.;3UAR_A:GLY.112-.;3UAR_A:TRP.115-.;3UAR_A:TYR.160-.;3UAR_A:THR.163-.;3UAR_A:VAL.164-.;3UAR_A:TRP.167-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 85.8;83.5;88.25;76.28;75.46;76.24;72.24;83.7;93.86;76.48;75.79;83.23;77.53;78.49;94.45;96.4;105.68;116.37;119.59;117.7 85.80000305175781;83.5;88.25;76.27999877929688;75.45999908447266;76.23999786376953;72.23999786376953;83.69999694824219;93.86000061035156;76.4800033569336;75.78999328613281;83.22999572753906;77.52999877929688;78.48999786376953;94.45000457763672;96.4000015258789;105.68000030517578;116.37000274658203;119.58999633789062;117.69999694824219 80.00499725341797;79.65999984741211;78.68999862670898;78.7599983215332;78.55999755859375;80.96500396728516;82.16999816894531;82.97500228881836;83.63999557495117;83.36499786376953;84.95999526977539;85.76000213623047;84.72999572753906;84.95999526977539;84.02999877929688;87.91000366210938;87.78000259399414;85.99500274658203;89.93000030517578;83.67999649047852 False 20.0 20.0 0.0 0.1935701370239257 0.2775564193725586 2.6 0.2372 0.2039 16.97 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 1.48 1657.0 2.348789797091627 85.1051429409141 81.16999816894531 2.6 2.5 0.800 3UAR True 0.0332999999999999 False True 3UAR_GSH_B 3uar 2011-10-21 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.6 3uar__1__1.A_2.A__1.B 3uar 1 artifact 26 12 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.B A 2 3uar__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -5.87235;30.804250000000003;-3.6771000000000007 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 12 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_109_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_53_type:hydrophobic_contacts;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_108_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.A_106_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.A_134_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.D A 4 1.A_109_107;1.A_68_66;1.A_67_65;1.A_108_106;1.A_53_51;1.A_37_35;1.A_54_52;2.A_106_104;2.A_134_132 1.A_8_6;1.A_11_9;1.A_12_10;1.A_13_11;1.A_34_32;1.A_37_35;1.A_51_49;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_66_64;1.A_67_65;1.A_68_66;1.A_69_67;1.A_104_102;1.A_108_106;1.A_109_107;1.A_160_158;1.A_167_165;2.A_101_99;2.A_102_100;2.A_105_103;2.A_106_104;2.A_133_131;2.A_134_132 15.0 3.11 18.0 1.2 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.27', '75.54'] ['12.67', '36.26'] ['4.54', '9.00'] ['1.71', '0.86'] ['-85.05', '156.21'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.08', '9.10'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.02', '0.01', '0.11'] ['2.39', '-2.39', '2.28'] ['121.52', '118.67', '120.65'] Pass GSH -1948382 117 3UAR__B__GSH 0.929 0.12 88.85 1.0 20.0 1.0 A 226.0 B 2.0 . True 0.159;0.164;0.194;0.16;0.122;0.133;0.109;0.088;0.15;0.203;0.191;0.311;0.298;0.235;0.16;0.21;0.142;0.099;0.19;0.149;0.157;0.112;0.18;0.198;0.153;0.127;0.185;0.211;0.211;0.203;0.193;0.163;0.148;0.139;0.176;0.097;0.154;0.149;0.156;0.232;0.147 -0.259;-0.183;0.163;-0.099;-0.513;-0.492;-0.63;-1.082;-0.591;0.315;0.168;1.692;1.825;0.165;-0.327;0.26;-0.474;-1.385;0.39;-0.412;-0.359;-0.79;0.188;0.089;-0.236;-0.957;0.088;0.202;0.433;0.207;0.38;-0.09;-0.372;-0.929;-0.097;-0.845;-0.28;-0.412;-0.192;0.74;-0.385 0.96;0.928;0.976;0.982;0.959;0.971;0.968;0.969;0.985;0.952;0.857;0.965;0.959;0.942;0.982;0.978;0.958;0.945;0.976;0.953;0.977;0.99;0.988;0.989;0.989;0.98;0.984;0.972;0.983;0.984;0.966;0.991;0.986;0.962;0.966;0.952;0.949;0.983;0.986;0.959;0.945 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 77.21;77.76;76.44;76.06;79.33;81.27;84.66;82.97;83.21;83.85;86.96;85.06;75.58;80.93;83.48;83.17;81.08;78.54;66.23;83.45;69.29;75.06;75.07;83.6;85.67;88.26;88.28;88.69;87.91;92.42;91.56;101.35;95.79;97.68;94.15;86.78;86.53;87.79;91.58;85.91;84.76;84.54;88.45;83.88;84.55;85.75;84.41;84.73;87.07;87.9;85.19;89.34;88.47;82.97;77.86;90.37;96.36;80.1;77.04;77.56;78.62;73.95;74.22;77.32;75.01;76.35;74.66;72.13;78.82;77.84;69.59;93.33;94.8;98.59;96.81;94.22;86.59;95.64;100.67;101.56;102.03;97.94;104.77;113.63;114.47;121.49;103.27;103.96;106.32;107.22;103.25;103.52;102.55;97.99;108.07;106.94;107.76;109.45;104.85;100.07;100.5;100.17;98.04;93.64;95.32;96.93;91.28;93.55;91.89;91.88;90.08;88.69;86.09;82.37;84.78;78.04;86.58;77.69;91.33;88.73;88.69;89.65;85.68;88.39;94.98;87.75;88.26;85.46;87.26;90.36;84.54;84.43;87.91;80.98;86.61;83.82;83.3;82.43;82.95;75.29;75.43;75.79;79.74;80.75;83.35;85.85;90.82;82.5;78.75;80.06;77.96;77.28;87.65;89.04;86.14;89.99;91.54;91.19;80.72;78.89;80.07;80.77;83.66;79.75;67.01;80.42;81.14;79.09;77.64;77.39;77.24;76.82;78.63;76.1;77.29;77.67;79.15;78.13;76.93;74.41;74.37;68.95;76.73;79.15;84.87;90.16;74.29;74.61;76.6;74.56;76.66;76.0;62.08;74.85;74.29;79.58;80.69;71.71;84.16;89.31;84.45;84.25;80.27;79.47;77.4;76.3;83.62;87.76;99.94;90.64;72.35;70.0;69.01;74.15;71.48;72.6;82.72;91.16;88.35;69.72;67.76;69.78;74.94;63.65;59.66;65.42;66.8;70.85;73.37;74.45;68.39;67.5;60.78;63.99;74.03;75.68;75.93;72.63;73.03;100.52;74.03;74.13;76.63;79.51;69.64;68.54;69.42;73.94;77.64;80.76;83.03;77.61;73.4;84.03;76.4;88.45;83.75;80.95;84.65;85.2;85.71;84.85;88.01;90.96;91.43;76.6;84.83;86.04;90.28;94.94;84.71;91.34;94.22;89.63;89.37;88.05;91.7;93.41;94.92;95.88;94.4;97.64;100.16;102.35;103.61;100.07;102.09;90.91;105.65;101.82;104.26;113.04;104.07;112.8;111.51;74.68;73.63;74.13;74.71;73.93;73.96;75.97;70.32;63.73;72.49;76.67;77.66;75.05;76.46;79.8;80.72;74.11;77.38;73.54;78.42;80.01;81.43;86.92;79.49;84.16;82.96;86.66;86.26;86.39;87.99;88.41;87.31;85.17;86.28;86.94;88.64;78.39;89.98;81.82;82.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;13;12;8;5;6;7;7;9;8;9;9;5;10;12;9;9;10;5;13;8;8;6;9;8;10;9;10;8;9;7;8;11;10;12;5;15;13;8;8;15 12;12;11;7;4;5;6;6;8;7;8;8;4;9;11;8;8;9;4;12;7;7;5;8;7;9;8;9;7;8;6;7;10;9;11;4;14;12;7;7;14 12;12;11;7;4;5;6;6;8;7;8;8;4;9;11;8;8;9;4;12;7;7;5;8;7;9;8;9;7;8;6;7;10;9;11;4;14;12;7;7;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3UAR_A:TYR.6-.;3UAR_A:TYR.7-.;3UAR_A:PHE.8-.;3UAR_A:PRO.9-.;3UAR_A:GLY.10-.;3UAR_A:ALA.11-.;3UAR_A:CYS.12-.;3UAR_A:SER.13-.;3UAR_A:LEU.14-.;3UAR_A:VAL.32-.;3UAR_A:ASP.33-.;3UAR_A:LEU.34-.;3UAR_A:GLY.35-.;3UAR_A:LYS.37-.;3UAR_A:PHE.45-.;3UAR_A:LEU.46-.;3UAR_A:ASN.49-.;3UAR_A:LYS.51-.;3UAR_A:GLY.52-.;3UAR_A:TYR.53-.;3UAR_A:VAL.54-.;3UAR_A:PRO.55-.;3UAR_A:ALA.56-.;3UAR_A:LEU.65-.;3UAR_A:THR.66-.;3UAR_A:GLU.67-.;3UAR_A:ASP.68-.;3UAR_A:GLN.69-.;3UAR_A:VAL.70-.;3UAR_A:ILE.71-.;3UAR_A:SER.104-.;3UAR_A:THR.105-.;3UAR_A:HIS.108-.;3UAR_A:LYS.109-.;3UAR_A:PHE.111-.;3UAR_A:GLY.112-.;3UAR_A:TRP.115-.;3UAR_A:TYR.160-.;3UAR_A:THR.163-.;3UAR_A:VAL.164-.;3UAR_A:TRP.167-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 85.8;83.5;88.25;76.28;75.46;76.24;72.24;83.7;93.86;76.48;75.79;83.23;77.53;78.49;94.45;96.4;105.68;116.37;119.59;117.7 85.80000305175781;83.5;88.25;76.27999877929688;75.45999908447266;76.23999786376953;72.23999786376953;83.69999694824219;93.86000061035156;76.4800033569336;75.78999328613281;83.22999572753906;77.52999877929688;78.48999786376953;94.45000457763672;96.4000015258789;105.68000030517578;116.37000274658203;119.58999633789062;117.69999694824219 80.00499725341797;79.65999984741211;78.68999862670898;78.7599983215332;78.55999755859375;80.96500396728516;82.16999816894531;82.97500228881836;83.63999557495117;83.36499786376953;84.95999526977539;85.76000213623047;84.72999572753906;84.95999526977539;84.02999877929688;87.91000366210938;87.78000259399414;85.99500274658203;89.93000030517578;83.67999649047852 False 20.0 20.0 0.0 0.1935701370239257 0.2775564193725586 2.6 0.2372 0.2039 16.97 0.5 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 1.48 1657.0 2.348789797091627 85.1051429409141 81.16999816894531 2.6 2.5 0.800 3UAR True 0.0332999999999999 False True 3UAR_GSH_B 3uar 2011-10-21 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 2.6 3uar__1__1.A_2.A__2.B 3uar 1 artifact 26 11 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 2.B A 2 3uar__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -26.36065;28.5559;-1.4287499999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 11 1.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_105_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_134_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_109_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_53_type:hydrophobic_contacts;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_108_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 1.A;2.A A;A 1;1 227;227 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q60CN1 2.D A 4 2.A_108_106;2.A_53_51;2.A_54_52;2.A_68_66;2.A_109_107;2.A_67_65;2.A_37_35;1.A_106_104;1.A_134_132;1.A_105_103 1.A_101_99;1.A_102_100;1.A_105_103;1.A_106_104;1.A_133_131;1.A_134_132;2.A_8_6;2.A_11_9;2.A_12_10;2.A_13_11;2.A_34_32;2.A_37_35;2.A_51_49;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_66_64;2.A_67_65;2.A_68_66;2.A_69_67;2.A_104_102;2.A_108_106;2.A_109_107;2.A_160_158;2.A_167_165 15.0 3.11 18.0 1.2 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['22.27', '75.54'] ['12.67', '36.26'] ['4.54', '9.00'] ['1.71', '0.86'] ['-85.05', '156.21'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.08', '9.10'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3'] ['639', '7200', '303'] ['113.38', '124.09', '112.74'] ['3.41', '2.27', '3.47'] ['0.02', '0.01', '0.11'] ['2.39', '-2.39', '2.28'] ['121.52', '118.67', '120.65'] Pass GSH -1948717 279 8A08__B__GSH__A 0.885 0.152 33.98 1.0 40.0 1.0 A 301.0 B 2.0 . A True 0.081;0.075;0.068;0.082;0.079;0.096;0.065;0.073;0.095;0.158;0.089;0.22;0.228;0.251;0.329;0.14;0.121;0.089;0.082;0.12;0.094;0.093;0.153;0.192;0.179;0.119;0.08;0.087;0.099;0.113;0.179;0.099;0.111;0.134 -0.28;-0.283;-0.542;-0.313;-0.331;0.051;-0.709;-0.498;-0.346;1.671;-0.564;1.921;3.421;3.461;4.073;0.153;0.62;-0.213;-0.182;-0.16;-0.567;-0.112;1.209;2.559;2.187;0.667;-0.697;-0.177;0.045;0.496;2.187;0.216;0.746;0.709 0.952;0.934;0.943;0.933;0.964;0.942;0.965;0.97;0.964;0.948;0.867;0.82;0.768;0.939;0.865;0.781;0.883;0.936;0.954;0.919;0.934;0.963;0.941;0.963;0.945;0.972;0.95;0.98;0.95;0.97;0.959;0.885;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;7;8;12;9;12;8;10;9;9;8;9;10;9;9;13;10;10;9;8;8;9;6;10;7;9;8;9;6;15;11 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8A08_A:HIS.7-.;8A08_A:GLY.8-.;8A08_A:SER.9-.;8A08_A:VAL.11-.;8A08_A:SER.12-.;8A08_A:PRO.13-.;8A08_A:PHE.14-.;8A08_A:ASN.15-.;8A08_A:ARG.17-.;8A08_A:VAL.18-.;8A08_A:GLU.34-.;8A08_A:ASP.35-.;8A08_A:LEU.36-.;8A08_A:THR.37-.;8A08_A:ASN.38-.;8A08_A:LYS.39-.;8A08_A:LEU.43-.;8A08_A:ASN.47-.;8A08_A:TYR.50-.;8A08_A:LYS.51-.;8A08_A:LYS.52-.;8A08_A:ILE.53-.;8A08_A:PRO.54-.;8A08_A:VAL.55-.;8A08_A:ILE.63-.;8A08_A:ALA.64-.;8A08_A:GLU.65-.;8A08_A:SER.66-.;8A08_A:LEU.67-.;8A08_A:VAL.68-.;8A08_A:ILE.69-.;8A08_A:ALA.101-.;8A08_A:TRP.161-.;8A08_A:HIS.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 21.86;21.68;20.3;18.51;20.13;23.06;23.65;25.12;25.15;26.4;28.25;28.59;27.56;29.62;31.2;30.2;31.47;32.55;33.32;32.84 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False True 8A08_GSH_B 8a08 2022-05-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.645 8a08__1__1.A_2.A__1.B 8a08 1 artifact 18 11 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.B A 2 8a08__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 20.8468;34.65075;81.28305000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_14_type:hydrophobic_contacts;1.A_52_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.C A 3 1.A_51_48;1.A_14_11;1.A_39_36;1.A_65_62;1.A_53_50;1.A_52_49;1.A_66_63;2.A_98_95 1.A_9_6;1.A_12_9;1.A_13_10;1.A_14_11;1.A_17_14;1.A_36_33;1.A_39_36;1.A_50_47;1.A_51_48;1.A_52_49;1.A_53_50;1.A_54_51;1.A_64_61;1.A_65_62;1.A_66_63;1.A_67_64;1.A_69_66;2.A_98_95 15.0 1.05 18.0 0.75 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.22'] ['35.56'] ['0.88'] ['3.27'] ['154.71'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.27', '-2.99'] ['1.32', '1.20'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.09'] ['2.17'] ['120.78'] Pass GSH -1948718 280 8A08__B__GSH__B 0.885 0.152 33.98 1.0 40.0 1.0 A 301.0 B 2.0 . B False 0.081;0.075;0.068;0.082;0.079;0.096;0.065;0.073;0.095;0.158;0.089;0.22;0.228;0.251;0.329;0.14;0.121;0.089;0.082;0.12;0.094;0.093;0.153;0.192;0.179;0.119;0.08;0.087;0.099;0.113;0.179;0.099;0.111;0.134 -0.28;-0.283;-0.542;-0.313;-0.331;0.051;-0.709;-0.498;-0.346;1.671;-0.564;1.921;3.421;3.461;4.073;0.153;0.62;-0.213;-0.182;-0.16;-0.567;-0.112;1.209;2.559;2.187;0.667;-0.697;-0.177;0.045;0.496;2.187;0.216;0.746;0.709 0.952;0.934;0.943;0.933;0.964;0.942;0.965;0.97;0.964;0.948;0.867;0.82;0.768;0.939;0.865;0.781;0.883;0.936;0.954;0.919;0.934;0.963;0.941;0.963;0.945;0.972;0.95;0.98;0.95;0.97;0.959;0.885;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.65;26.45;27.46;26.94;26.9;30.24;32.42;31.91;33.15;33.46;28.21;29.56;30.95;31.67;31.19;32.17;32.64;32.53;34.39;33.86;31.62;31.35;29.86;30.37;33.18;34.32;33.78;28.12;26.5;24.52;25.04;27.98;29.61;23.17;22.85;22.19;21.92;24.07;24.72;23.39;22.35;22.41;22.67;23.25;22.79;23.85;25.68;25.31;27.09;26.47;27.25;22.64;22.26;22.0;21.51;22.95;24.43;25.63;24.91;20.17;19.19;19.29;19.78;19.5;19.6;20.95;21.8;21.88;21.06;22.52;19.41;19.07;19.95;20.87;19.69;19.74;20.22;34.25;35.43;37.46;37.62;35.71;37.08;40.06;40.61;40.29;38.67;39.95;40.66;40.58;41.74;46.38;44.96;50.45;41.12;42.13;43.45;43.51;42.0;42.94;42.96;43.32;44.07;45.24;46.12;46.92;46.58;47.6;46.65;45.7;45.88;44.66;44.52;48.01;52.56;54.16;54.13;43.7;43.02;42.93;43.67;43.06;43.7;44.85;45.79;46.71;36.65;35.69;35.94;35.72;35.44;35.41;35.09;35.65;29.81;29.84;31.31;31.09;29.2;29.13;29.12;28.03;30.93;30.03;29.81;30.39;29.7;30.16;31.14;30.58;32.36;31.13;32.06;32.43;29.63;30.61;30.96;31.77;32.35;37.37;41.61;45.54;47.77;29.77;29.62;28.46;27.91;31.66;34.1;35.9;39.7;41.36;27.63;27.87;25.83;26.42;29.06;30.6;29.84;33.1;24.19;22.73;23.12;23.67;23.25;24.77;24.22;22.98;23.15;23.37;24.85;24.07;25.2;25.13;23.26;23.63;23.22;23.26;24.43;25.78;25.22;27.35;22.49;23.02;22.98;23.69;23.83;22.16;21.43;20.91;22.33;22.79;25.64;28.69;31.02;28.98;20.53;19.81;20.2;21.08;19.81;21.74;19.76;19.74;20.9;22.27;21.11;23.27;24.07;24.6;19.35;20.11;20.64;20.42;21.34;22.33;21.67;19.61;19.48;19.48;19.69;20.34;20.49;21.27;21.86;26.88;28.5;31.22;33.17;28.36;24.87;24.38;25.06;26.39;24.55;24.57;26.01;25.11;25.73;25.37;25.51;25.81;26.53;25.7;41.84;41.69;41.52;41.91;42.42;44.22;46.11;45.6;46.73;46.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;7;8;12;9;12;8;10;9;9;8;9;10;9;9;13;10;10;9;8;8;9;6;10;7;9;8;9;6;15;11 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8A08_A:HIS.7-.;8A08_A:GLY.8-.;8A08_A:SER.9-.;8A08_A:VAL.11-.;8A08_A:SER.12-.;8A08_A:PRO.13-.;8A08_A:PHE.14-.;8A08_A:ASN.15-.;8A08_A:ARG.17-.;8A08_A:VAL.18-.;8A08_A:GLU.34-.;8A08_A:ASP.35-.;8A08_A:LEU.36-.;8A08_A:THR.37-.;8A08_A:ASN.38-.;8A08_A:LYS.39-.;8A08_A:LEU.43-.;8A08_A:ASN.47-.;8A08_A:TYR.50-.;8A08_A:LYS.51-.;8A08_A:LYS.52-.;8A08_A:ILE.53-.;8A08_A:PRO.54-.;8A08_A:VAL.55-.;8A08_A:ILE.63-.;8A08_A:ALA.64-.;8A08_A:GLU.65-.;8A08_A:SER.66-.;8A08_A:LEU.67-.;8A08_A:VAL.68-.;8A08_A:ILE.69-.;8A08_A:ALA.101-.;8A08_A:TRP.161-.;8A08_A:HIS.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 39.78;39.81;39.34;38.94;39.15;40.37;40.77;41.43;41.39;42.09;42.86;43.08;42.79;43.32;43.89;43.65;44.05;44.39;44.57;44.52 21.85999870300293;21.68000030517578;20.299999237060547;18.510000228881836;20.130001068115234;23.059999465942383;23.649999618530273;25.1200008392334;25.149999618530273;26.399999618530273;28.25;28.59000015258789;27.559999465942383;29.6200008392334;31.200000762939453;30.200000762939453;31.469999313354492;32.54999923706055;33.31999969482422;32.84000015258789 25.55500030517578;25.469999313354492;24.06999969482422;23.839999198913574;23.270000457763672;26.425000190734863;26.5;27.889999389648438;28.459999084472656;28.030000686645508;28.524999618530273;30.605000495910645;30.389999389648438;28.59000015258789;27.924999237060547;31.71500015258789;32.84000015258789;35.77499961853027;40.65999984741211;40.65999984741211 True 20.0 20.0 0.0 0.1729490756988525 0.3560197353363037 1.65 0.24 0.2 1.08 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.81 11.16 2091.0 1.066124435881539 34.120801299109004 29.270000457763672 1.645 1.64 2.4 8A08 True 0.0399999999999999 False True 8A08_GSH_B 8a08 2022-05-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.645 8a08__1__1.A_2.A__1.B 8a08 1 artifact 18 11 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.B A 2 8a08__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 20.8468;34.65075;81.28305000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 11 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_14_type:hydrophobic_contacts;1.A_52_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.C A 3 1.A_51_48;1.A_14_11;1.A_39_36;1.A_65_62;1.A_53_50;1.A_52_49;1.A_66_63;2.A_98_95 1.A_9_6;1.A_12_9;1.A_13_10;1.A_14_11;1.A_17_14;1.A_36_33;1.A_39_36;1.A_50_47;1.A_51_48;1.A_52_49;1.A_53_50;1.A_54_51;1.A_64_61;1.A_65_62;1.A_66_63;1.A_67_64;1.A_69_66;2.A_98_95 15.0 0.98 18.0 0.81 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['101.15'] ['16.56'] ['1.94'] ['2.56'] ['-168.20'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.05', '-2.77'] ['1.31', '1.21'] ['O11,C1,CA1', 'O12,C1,CA1'] ['639', '639'] ['122.14', '113.38'] ['3.53', '3.41'] ['0.36', '0.00'] ['-2.44', '2.67'] ['113.54', '122.46'] ['SG2'] ['3.09'] ['0.41'] ['3'] Pass GSH -1948719 281 8A08__B__GSH__A 0.885 0.152 33.98 1.0 40.0 1.0 A 301.0 B 2.0 . A True 0.081;0.075;0.068;0.082;0.079;0.096;0.065;0.073;0.095;0.158;0.089;0.22;0.228;0.251;0.329;0.14;0.121;0.089;0.082;0.12;0.094;0.093;0.153;0.192;0.179;0.119;0.08;0.087;0.099;0.113;0.179;0.099;0.111;0.134 -0.28;-0.283;-0.542;-0.313;-0.331;0.051;-0.709;-0.498;-0.346;1.671;-0.564;1.921;3.421;3.461;4.073;0.153;0.62;-0.213;-0.182;-0.16;-0.567;-0.112;1.209;2.559;2.187;0.667;-0.697;-0.177;0.045;0.496;2.187;0.216;0.746;0.709 0.952;0.934;0.943;0.933;0.964;0.942;0.965;0.97;0.964;0.948;0.867;0.82;0.768;0.939;0.865;0.781;0.883;0.936;0.954;0.919;0.934;0.963;0.941;0.963;0.945;0.972;0.95;0.98;0.95;0.97;0.959;0.885;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.65;26.45;27.46;26.94;26.9;30.24;32.42;31.91;33.15;33.46;28.21;29.56;30.95;31.67;31.19;32.17;32.64;32.53;34.39;33.86;31.62;31.35;29.86;30.37;33.18;34.32;33.78;28.12;26.5;24.52;25.04;27.98;29.61;23.17;22.85;22.19;21.92;24.07;24.72;23.39;22.35;22.41;22.67;23.25;22.79;23.85;25.68;25.31;27.09;26.47;27.25;22.64;22.26;22.0;21.51;22.95;24.43;25.63;24.91;20.17;19.19;19.29;19.78;19.5;19.6;20.95;21.8;21.88;21.06;22.52;19.41;19.07;19.95;20.87;19.69;19.74;20.22;34.25;35.43;37.46;37.62;35.71;37.08;40.06;40.61;40.29;38.67;39.95;40.66;40.58;41.74;46.38;44.96;50.45;41.12;42.13;43.45;43.51;42.0;42.94;42.96;43.32;44.07;45.24;46.12;46.92;46.58;47.6;46.65;45.7;45.88;44.66;44.52;48.01;52.56;54.16;54.13;43.7;43.02;42.93;43.67;43.06;43.7;44.85;45.79;46.71;36.65;35.69;35.94;35.72;35.44;35.41;35.09;35.65;29.81;29.84;31.31;31.09;29.2;29.13;29.12;28.03;30.93;30.03;29.81;30.39;29.7;30.16;31.14;30.58;32.36;31.13;32.06;32.43;29.63;30.61;30.96;31.77;32.35;37.37;41.61;45.54;47.77;29.77;29.62;28.46;27.91;31.66;34.1;35.9;39.7;41.36;27.63;27.87;25.83;26.42;29.06;30.6;29.84;33.1;24.19;22.73;23.12;23.67;23.25;24.77;24.22;22.98;23.15;23.37;24.85;24.07;25.2;25.13;23.26;23.63;23.22;23.26;24.43;25.78;25.22;27.35;22.49;23.02;22.98;23.69;23.83;22.16;21.43;20.91;22.33;22.79;25.64;28.69;31.02;28.98;20.53;19.81;20.2;21.08;19.81;21.74;19.76;19.74;20.9;22.27;21.11;23.27;24.07;24.6;19.35;20.11;20.64;20.42;21.34;22.33;21.67;19.61;19.48;19.48;19.69;20.34;20.49;21.27;21.86;26.88;28.5;31.22;33.17;28.36;24.87;24.38;25.06;26.39;24.55;24.57;26.01;25.11;25.73;25.37;25.51;25.81;26.53;25.7;41.84;41.69;41.52;41.91;42.42;44.22;46.11;45.6;46.73;46.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;7;8;12;9;12;8;10;9;9;8;9;10;9;9;13;10;10;9;8;8;9;6;10;7;9;8;9;6;15;11 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8A08_A:HIS.7-.;8A08_A:GLY.8-.;8A08_A:SER.9-.;8A08_A:VAL.11-.;8A08_A:SER.12-.;8A08_A:PRO.13-.;8A08_A:PHE.14-.;8A08_A:ASN.15-.;8A08_A:ARG.17-.;8A08_A:VAL.18-.;8A08_A:GLU.34-.;8A08_A:ASP.35-.;8A08_A:LEU.36-.;8A08_A:THR.37-.;8A08_A:ASN.38-.;8A08_A:LYS.39-.;8A08_A:LEU.43-.;8A08_A:ASN.47-.;8A08_A:TYR.50-.;8A08_A:LYS.51-.;8A08_A:LYS.52-.;8A08_A:ILE.53-.;8A08_A:PRO.54-.;8A08_A:VAL.55-.;8A08_A:ILE.63-.;8A08_A:ALA.64-.;8A08_A:GLU.65-.;8A08_A:SER.66-.;8A08_A:LEU.67-.;8A08_A:VAL.68-.;8A08_A:ILE.69-.;8A08_A:ALA.101-.;8A08_A:TRP.161-.;8A08_A:HIS.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 21.86;21.68;20.3;18.51;20.13;23.06;23.65;25.12;25.15;26.4;28.25;28.59;27.56;29.62;31.2;30.2;31.47;32.55;33.32;32.84 21.85999870300293;21.68000030517578;20.299999237060547;18.510000228881836;20.130001068115234;23.059999465942383;23.649999618530273;25.1200008392334;25.149999618530273;26.399999618530273;28.25;28.59000015258789;27.559999465942383;29.6200008392334;31.200000762939453;30.200000762939453;31.469999313354492;32.54999923706055;33.31999969482422;32.84000015258789 25.55500030517578;25.469999313354492;24.06999969482422;23.839999198913574;23.270000457763672;26.425000190734863;26.5;27.889999389648438;28.459999084472656;28.030000686645508;28.524999618530273;30.605000495910645;30.389999389648438;28.59000015258789;27.924999237060547;31.71500015258789;32.84000015258789;35.77499961853027;40.65999984741211;40.65999984741211 False 20.0 20.0 0.0 0.1737952232360839 0.3560197353363037 1.65 0.24 0.2 1.08 0.47 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.81 11.16 2091.0 1.066124435881539 34.120801299109004 29.270000457763672 1.645 1.64 2.4 8A08 True 0.0399999999999999 False True 8A08_GSH_B 8a08 2022-05-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.645 8a08__1__1.A_2.A__2.B 8a08 1 artifact 18 11 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 2.B A 2 8a08__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 34.65075;20.8468;100.31994999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 11 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_14_type:hydrophobic_contacts;2.A_52_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 2.C A 3 2.A_51_48;2.A_66_63;2.A_65_62;2.A_39_36;2.A_53_50;2.A_67_64;2.A_14_11;2.A_52_49;1.A_98_95 1.A_98_95;2.A_9_6;2.A_12_9;2.A_13_10;2.A_14_11;2.A_17_14;2.A_36_33;2.A_39_36;2.A_50_47;2.A_51_48;2.A_52_49;2.A_53_50;2.A_54_51;2.A_64_61;2.A_65_62;2.A_66_63;2.A_67_64;2.A_69_66 15.0 1.05 18.0 0.75 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.22'] ['35.56'] ['0.88'] ['3.27'] ['154.71'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.27', '-2.99'] ['1.32', '1.20'] ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.09'] ['2.17'] ['120.78'] Pass GSH -1948720 282 8A08__B__GSH__B 0.885 0.152 33.98 1.0 40.0 1.0 A 301.0 B 2.0 . B False 0.081;0.075;0.068;0.082;0.079;0.096;0.065;0.073;0.095;0.158;0.089;0.22;0.228;0.251;0.329;0.14;0.121;0.089;0.082;0.12;0.094;0.093;0.153;0.192;0.179;0.119;0.08;0.087;0.099;0.113;0.179;0.099;0.111;0.134 -0.28;-0.283;-0.542;-0.313;-0.331;0.051;-0.709;-0.498;-0.346;1.671;-0.564;1.921;3.421;3.461;4.073;0.153;0.62;-0.213;-0.182;-0.16;-0.567;-0.112;1.209;2.559;2.187;0.667;-0.697;-0.177;0.045;0.496;2.187;0.216;0.746;0.709 0.952;0.934;0.943;0.933;0.964;0.942;0.965;0.97;0.964;0.948;0.867;0.82;0.768;0.939;0.865;0.781;0.883;0.936;0.954;0.919;0.934;0.963;0.941;0.963;0.945;0.972;0.95;0.98;0.95;0.97;0.959;0.885;0.954;0.956 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 25.65;26.45;27.46;26.94;26.9;30.24;32.42;31.91;33.15;33.46;28.21;29.56;30.95;31.67;31.19;32.17;32.64;32.53;34.39;33.86;31.62;31.35;29.86;30.37;33.18;34.32;33.78;28.12;26.5;24.52;25.04;27.98;29.61;23.17;22.85;22.19;21.92;24.07;24.72;23.39;22.35;22.41;22.67;23.25;22.79;23.85;25.68;25.31;27.09;26.47;27.25;22.64;22.26;22.0;21.51;22.95;24.43;25.63;24.91;20.17;19.19;19.29;19.78;19.5;19.6;20.95;21.8;21.88;21.06;22.52;19.41;19.07;19.95;20.87;19.69;19.74;20.22;34.25;35.43;37.46;37.62;35.71;37.08;40.06;40.61;40.29;38.67;39.95;40.66;40.58;41.74;46.38;44.96;50.45;41.12;42.13;43.45;43.51;42.0;42.94;42.96;43.32;44.07;45.24;46.12;46.92;46.58;47.6;46.65;45.7;45.88;44.66;44.52;48.01;52.56;54.16;54.13;43.7;43.02;42.93;43.67;43.06;43.7;44.85;45.79;46.71;36.65;35.69;35.94;35.72;35.44;35.41;35.09;35.65;29.81;29.84;31.31;31.09;29.2;29.13;29.12;28.03;30.93;30.03;29.81;30.39;29.7;30.16;31.14;30.58;32.36;31.13;32.06;32.43;29.63;30.61;30.96;31.77;32.35;37.37;41.61;45.54;47.77;29.77;29.62;28.46;27.91;31.66;34.1;35.9;39.7;41.36;27.63;27.87;25.83;26.42;29.06;30.6;29.84;33.1;24.19;22.73;23.12;23.67;23.25;24.77;24.22;22.98;23.15;23.37;24.85;24.07;25.2;25.13;23.26;23.63;23.22;23.26;24.43;25.78;25.22;27.35;22.49;23.02;22.98;23.69;23.83;22.16;21.43;20.91;22.33;22.79;25.64;28.69;31.02;28.98;20.53;19.81;20.2;21.08;19.81;21.74;19.76;19.74;20.9;22.27;21.11;23.27;24.07;24.6;19.35;20.11;20.64;20.42;21.34;22.33;21.67;19.61;19.48;19.48;19.69;20.34;20.49;21.27;21.86;26.88;28.5;31.22;33.17;28.36;24.87;24.38;25.06;26.39;24.55;24.57;26.01;25.11;25.73;25.37;25.51;25.81;26.53;25.7;41.84;41.69;41.52;41.91;42.42;44.22;46.11;45.6;46.73;46.77 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;8;7;8;12;9;12;8;10;9;9;8;9;10;9;9;13;10;10;9;8;8;9;6;10;7;9;8;9;6;15;11 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 10;4;6;7;6;7;11;8;11;7;9;8;8;7;8;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;5;14;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 8A08_A:HIS.7-.;8A08_A:GLY.8-.;8A08_A:SER.9-.;8A08_A:VAL.11-.;8A08_A:SER.12-.;8A08_A:PRO.13-.;8A08_A:PHE.14-.;8A08_A:ASN.15-.;8A08_A:ARG.17-.;8A08_A:VAL.18-.;8A08_A:GLU.34-.;8A08_A:ASP.35-.;8A08_A:LEU.36-.;8A08_A:THR.37-.;8A08_A:ASN.38-.;8A08_A:LYS.39-.;8A08_A:LEU.43-.;8A08_A:ASN.47-.;8A08_A:TYR.50-.;8A08_A:LYS.51-.;8A08_A:LYS.52-.;8A08_A:ILE.53-.;8A08_A:PRO.54-.;8A08_A:VAL.55-.;8A08_A:ILE.63-.;8A08_A:ALA.64-.;8A08_A:GLU.65-.;8A08_A:SER.66-.;8A08_A:LEU.67-.;8A08_A:VAL.68-.;8A08_A:ILE.69-.;8A08_A:ALA.101-.;8A08_A:TRP.161-.;8A08_A:HIS.208-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 20.0 False 39.78;39.81;39.34;38.94;39.15;40.37;40.77;41.43;41.39;42.09;42.86;43.08;42.79;43.32;43.89;43.65;44.05;44.39;44.57;44.52 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True 8A08_GSH_B 8a08 2022-05-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.645 8a08__1__1.A_2.A__2.B 8a08 1 artifact 18 11 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 2.B A 2 8a08__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 34.65075;20.8468;100.31994999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 11 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_14_type:hydrophobic_contacts;2.A_52_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_51_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_98_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 1.A;2.A A;A 1;1 219;219 Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3;Pfam__PF00043,Pfam__PF02798,UniProt__D2X9R3 2.C A 3 2.A_51_48;2.A_66_63;2.A_65_62;2.A_39_36;2.A_53_50;2.A_67_64;2.A_14_11;2.A_52_49;1.A_98_95 1.A_98_95;2.A_9_6;2.A_12_9;2.A_13_10;2.A_14_11;2.A_17_14;2.A_36_33;2.A_39_36;2.A_50_47;2.A_51_48;2.A_52_49;2.A_53_50;2.A_54_51;2.A_64_61;2.A_65_62;2.A_66_63;2.A_67_64;2.A_69_66 15.0 0.98 18.0 0.81 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['101.15'] ['16.56'] ['1.94'] ['2.56'] ['-168.20'] ['O11,C1', 'O12,C1'] ['7201', '7199'] ['1.22', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['3.05', '-2.77'] ['1.31', '1.21'] ['O11,C1,CA1', 'O12,C1,CA1'] ['639', '639'] ['122.14', '113.38'] ['3.53', '3.41'] ['0.36', '0.00'] ['-2.44', '2.67'] ['113.54', '122.46'] ['SG2'] ['3.09'] ['0.41'] ['3'] Pass GSH -1958732 74 5J4U__B__GSH 0.918 0.101 17.19 1.0 20.0 1.0 A 301.0 B 2.0 . 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J4U_A:LEU.20-.;5J4U_A:ASP.21-.;5J4U_A:PHE.22-.;5J4U_A:TRP.23-.;5J4U_A:PRO.24-.;5J4U_A:SER.25-.;5J4U_A:PRO.26-.;5J4U_A:PHE.27-.;5J4U_A:GLY.28-.;5J4U_A:ARG.30-.;5J4U_A:VAL.31-.;5J4U_A:ARG.32-.;5J4U_A:GLU.47-.;5J4U_A:ASP.48-.;5J4U_A:LEU.49-.;5J4U_A:ARG.50-.;5J4U_A:LYS.52-.;5J4U_A:LEU.56-.;5J4U_A:ASN.60-.;5J4U_A:ASN.63-.;5J4U_A:LYS.64-.;5J4U_A:GLN.65-.;5J4U_A:ILE.66-.;5J4U_A:PRO.67-.;5J4U_A:VAL.68-.;5J4U_A:CYS.77-.;5J4U_A:GLU.78-.;5J4U_A:SER.79-.;5J4U_A:LEU.80-.;5J4U_A:ILE.81-.;5J4U_A:ILE.82-.;5J4U_A:ASP.115-.;5J4U_A:TYR.119-.;5J4U_A:PHE.172-.;5J4U_A:TRP.175-.;5J4U_A:PHE.220-.;5J4U_A:LYS.227-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 15.83;13.46;11.71;12.48;11.75;13.31;14.29;15.58;17.04;15.07;14.81;15.01;14.58;14.28;30.89;18.28;20.18;22.7;29.4;23.2 15.829999923706055;13.460000038146973;11.710000038146973;12.479999542236328;11.75;13.3100004196167;14.289999961853027;15.579999923706055;17.040000915527344;15.069999694824219;14.8100004196167;15.010000228881836;14.579999923706055;14.279999732971191;30.889999389648438;18.280000686645508;20.18000030517578;22.700000762939453;29.399999618530273;23.200000762939453 13.510000228881836;13.009999752044678;11.610000610351562;11.100000381469727;11.079999923706055;13.220000267028809;13.029999732971191;13.390000343322754;14.279999732971191;13.390000343322754;13.84000015258789;14.579999923706055;14.279999732971191;13.029999732971191;12.349999904632568;15.160000801086426;16.289999961853027;17.94499969482422;18.324999809265137;18.520000457763672 False 20.0 20.0 0.0 0.2745327949523926 0.2822604179382324 1.25 0.1811 0.1695 5.02 0.0 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J4U_A:LEU.20-.;5J4U_A:ASP.21-.;5J4U_A:PHE.22-.;5J4U_A:TRP.23-.;5J4U_A:PRO.24-.;5J4U_A:SER.25-.;5J4U_A:PRO.26-.;5J4U_A:PHE.27-.;5J4U_A:GLY.28-.;5J4U_A:ARG.30-.;5J4U_A:VAL.31-.;5J4U_A:ARG.32-.;5J4U_A:GLU.47-.;5J4U_A:ASP.48-.;5J4U_A:LEU.49-.;5J4U_A:ARG.50-.;5J4U_A:LYS.52-.;5J4U_A:LEU.56-.;5J4U_A:ASN.60-.;5J4U_A:ASN.63-.;5J4U_A:LYS.64-.;5J4U_A:GLN.65-.;5J4U_A:ILE.66-.;5J4U_A:PRO.67-.;5J4U_A:VAL.68-.;5J4U_A:CYS.77-.;5J4U_A:GLU.78-.;5J4U_A:SER.79-.;5J4U_A:LEU.80-.;5J4U_A:ILE.81-.;5J4U_A:ILE.82-.;5J4U_A:ASP.115-.;5J4U_A:TYR.119-.;5J4U_A:PHE.172-.;5J4U_A:TRP.175-.;5J4U_A:PHE.220-.;5J4U_A:LYS.227-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 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molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.42 2.75 2140.0 1.4093312996779122 16.46729911042151 13.400000095367432 1.249 1.249 ? 5J4U True 0.0116 False True 5J4U_GSH_B 5j4u 2016-04-01 dimeric X-RAY DIFFRACTION TRANSFERASE 5.2 1.249 5j4u__1__1.A_2.A__2.B 5j4u 1 artifact 20 14 1.A;2.A A;A 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;2.A A;A 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 2.B A 2 5j4u__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 12.515449999999998;73.84375000000001;1.7479000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 14 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1.A;2.A A;A 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 1.A;2.A A;A 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13410,Pfam__PF02798,UniProt__B9I0G5 2.C A 3 2.A_66_52;2.A_79_65;2.A_80_66;2.A_78_64;2.A_65_51;2.A_52_38;2.A_27_13;2.A_64_50;1.A_116_102 1.A_116_102;2.A_22_8;2.A_25_11;2.A_26_12;2.A_27_13;2.A_30_16;2.A_49_35;2.A_52_38;2.A_63_49;2.A_64_50;2.A_65_51;2.A_66_52;2.A_67_53;2.A_77_63;2.A_78_64;2.A_79_65;2.A_80_66;2.A_82_68;2.A_115_101;2.A_119_105 15.0 1.61 18.0 1.14 23.0 ['O12,C1', 'OE1,CD1', 'O2,C2', 'O32,C3'] ['7199', '10000', '10000', '9831'] ['1.30', '1.23', '1.23', '1.30'] ['0.03', '0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00', '0.00'] ['-2.95', '-2.29', '-4.20', '-2.40'] ['1.20', '1.18', '1.15', '1.22'] ['O2,C2,CA2', 'CA2,C2,N3'] ['3515', '366'] ['120.45', '116.54'] ['2.10', '2.02'] ['0.01', '0.02'] ['2.44', '-2.26'] ['125.59', '111.99'] Pass GSH -1962424 89 1V40__F__GSH 0.881 0.119 35.47 1.0 20.0 1.0 A 3200.0 F 3.0 . True 0.076;0.104;0.119;0.081;0.064;0.124;0.069;0.085;0.056;0.186;0.171;0.145;0.123;0.109;0.083;0.099;0.123;0.105;0.101;0.066;0.063;0.056;0.078;0.069;0.062;0.093;0.079;0.101;0.181;0.087;0.065;0.066;0.067;0.057;0.071;0.087;0.028;0.405;0.267 -0.617;-0.026;0.204;-0.783;-0.68;-0.118;-0.672;-0.616;-1.279;0.893;1.787;-0.016;0.242;0.09;-0.341;-0.686;0.251;-0.006;-0.251;-0.767;-1.017;-0.952;-0.765;-0.672;-1.142;-0.413;-0.539;0.033;1.609;-0.365;-0.754;-0.844;-0.753;-0.987;-0.764;-0.42;nan;nan;nan 0.948;0.906;0.903;0.943;0.964;0.872;0.953;0.952;0.98;0.842;0.833;0.837;0.864;0.937;0.937;0.951;0.936;0.899;0.943;0.961;0.977;0.985;0.966;0.96;0.974;0.931;0.961;0.893;0.836;0.95;0.975;0.974;0.963;0.972;0.967;0.952;0.99;0.581;0.777 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.7;19.17;19.34;19.22;18.88;18.58;18.5;18.62;17.57;17.64;17.65;16.89;19.83;20.54;20.89;20.84;21.23;22.28;22.81;22.56;23.17;22.87;23.07;21.45;21.07;20.06;19.74;22.61;24.87;28.07;26.72;18.82;17.78;16.8;16.27;18.27;19.0;19.72;20.14;20.59;20.51;20.63;15.71;15.37;15.45;14.77;15.32;16.31;16.33;15.86;16.88;18.6;19.86;21.45;22.51;22.29;23.17;15.89;15.9;15.52;15.79;16.15;12.68;12.29;12.18;11.76;11.96;12.33;12.09;12.32;11.84;11.72;12.04;12.11;11.92;11.2;11.96;11.15;41.17;41.9;42.34;42.34;42.38;42.76;42.87;42.96;42.82;44.8;45.12;45.36;45.48;45.13;45.07;45.13;45.01;45.21;45.02;45.02;44.91;45.01;45.05;42.65;42.04;41.38;41.23;42.2;42.37;42.34;42.44;42.81;34.33;32.7;31.52;31.27;32.94;33.09;33.13;33.31;25.92;24.48;23.68;23.34;24.03;23.15;22.81;22.79;22.51;22.47;22.44;23.11;22.28;21.78;21.58;21.04;20.75;20.26;19.83;21.44;22.58;23.64;24.19;25.05;19.17;18.78;18.24;17.85;18.74;18.93;18.99;18.69;18.15;18.12;18.21;18.25;18.29;17.88;17.86;18.16;18.17;18.21;17.48;18.33;18.89;18.21;19.25;12.46;11.7;11.22;10.95;11.58;11.73;12.58;11.63;11.75;12.19;10.43;10.02;9.71;10.14;9.82;8.98;9.02;8.1;9.27;9.49;8.98;8.8;8.84;8.99;10.0;8.72;8.97;9.43;9.07;9.35;9.59;10.11;9.17;9.3;9.7;9.8;9.84;10.08;9.8;9.52;9.68;9.38;9.36;9.5;9.42;9.31;11.1;11.74;12.14;12.05;12.72;13.53;15.26;13.65;19.64;21.35;22.7;23.06;21.28;21.67;35.44;37.05;38.49;38.67;36.67;36.36;36.05;36.22;35.9;36.08;36.11;36.01;35.91;35.93;39.95;41.64;42.92;42.97;41.33;11.25;11.7;11.8;11.16;12.49;13.76;14.61;14.44;15.45;15.01;15.67;16.63;8.97;9.12;9.25;9.48;9.43;8.08;8.25;8.26;8.06;8.33;9.06;10.28;8.9;8.27;8.6;8.76;8.89;8.33;8.06;8.33;8.81;9.31;9.68;10.18;9.14;9.44;10.84;10.08;10.07;10.3;10.67;10.65;10.44;10.84;11.01;10.77;10.31;10.82;11.04;11.18;10.58;11.22;11.57;11.37;12.07;11.44;11.82;13.89;41.54;40.64;40.93;40.76;40.41;40.78;39.93;39.32;38.86;38.74;38.19;37.49;36.17;34.89;34.12;33.92;33.64;33.64;33.66;33.83;38.33;39.22;39.98;40.55;40.3;39.88;39.37;39.41;39.91;40.2;40.95;38.72;39.2;39.95;33.99;35.11;33.87;33.99;33.49;33.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;12;1;34;6 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;34;6 12;11;8;11;4;11;5;8;8;9;14;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;11;1;34;6 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1V40_A:TYR.7-.;1V40_A:PHE.8-.;1V40_A:MET.10-.;1V40_A:ARG.11-.;1V40_A:GLY.12-.;1V40_A:ARG.13-.;1V40_A:ALA.14-.;1V40_A:ILE.16-.;1V40_A:ILE.17-.;1V40_A:GLN.35-.;1V40_A:TRP.38-.;1V40_A:LYS.42-.;1V40_A:LEU.45-.;1V40_A:PHE.47-.;1V40_A:GLY.48-.;1V40_A:LYS.49-.;1V40_A:ILE.50-.;1V40_A:PRO.51-.;1V40_A:ILE.52-.;1V40_A:HIS.61-.;1V40_A:GLN.62-.;1V40_A:SER.63-.;1V40_A:LEU.64-.;1V40_A:ALA.65-.;1V40_A:ILE.66-.;1V40_A:ASP.95-.;1V40_A:SER.99-.;1V40_A:TRP.103-.;1V40_A:ALA.104-.;1V40_A:TYR.151-.;1V40_D:ALA.89-.;1V40_D:ASP.92-.;1V40_D:THR.93-.;1V40_D:ASP.95-.;1V40_D:ASP.96-.;1V40_D:PHE.97-.;1V40_E:MG..-.;1V40_G:O16..-.;1V40_H:GOL..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 30.64;31.13;30.66;30.02;30.01;32.06;33.83;34.91;35.16;35.83;37.0;37.82;37.82;36.94;36.8;38.69;39.48;40.0;40.15;40.54 30.64000129699707;31.130001068115234;30.65999984741211;30.020000457763672;30.010000228881836;32.060001373291016;33.82999801635742;34.90999984741211;35.15999984741211;35.82999801635742;37.0;37.81999969482422;37.81999969482422;36.94000244140625;36.79999923706055;38.689998626708984;39.480003356933594;40.0;40.14999771118164;40.540000915527344 14.175000190734863;16.8799991607666;16.309999465942383;16.104999542236328;15.894999980926514;18.59000015258789;19.844999313354492;23.170000076293945;27.84000015258789;23.119999885559082;25.049999237060547;31.595001220703125;27.52999973297119;23.405000686645508;27.395000457763672;35.82999801635742;36.970001220703125;35.15999984741211;36.92000198364258;35.15999984741211 False 20.0 20.0 0.0 0.329204797744751 4.358943462371826 1.9 0.2150 0.195 18.72 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.86 1.01 8268.0 2.076488176652344 21.91887888293596 19.349998474121094 1.9 1.9 7.5 1V40 True 0.0199999999999999 False True 1V40_GSH_F 1v40 2003-11-07 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.9 1v40__1__1.A_1.D__1.F_1.G 1v40 1 holo 39 23 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.F;1.G A;A 3;4 1v40__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 30.0962;24.107799999999994;39.99825 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 16 1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_49_type:hydrophobic_contacts;1.A_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.G;1.U A;A 4;6 1.A_63_62;1.A_49_48;1.A_50_49;1.A_13_12;1.A_62_61;1.A_64_63;1.A_42_41;1.D_96_95 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_38_37;1.A_42_41;1.A_48_47;1.A_49_48;1.A_50_49;1.A_51_50;1.A_61_60;1.A_62_61;1.A_63_62;1.A_64_63;1.A_95_94;1.A_99_98;1.D_92_91;1.D_96_95 15.0 1.09 18.0 0.96 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '47', '285', '285'] ['66.06', '42.69', '140.07', '140.76'] ['28.20', '28.19', '60.41', '59.97'] ['8.43', '5.89', '0.55', '0.38'] ['2.38', '4.26', '4.91', '4.56'] ['-149.75', '85.42', '179.95', '0.07'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.03'] ['1.55'] Some GSH -1962426 91 1V40__K__GSH 0.859 0.137 32.69 1.0 20.0 1.0 B 3400.0 K 3.0 . True 0.08;0.13;0.137;0.075;0.086;0.108;0.073;0.07;0.063;0.187;0.148;0.126;0.156;0.128;0.1;0.088;0.119;0.103;0.079;0.12;0.083;0.066;0.068;0.066;0.07;0.062;0.067;0.083;0.122;0.199;0.082;0.077;0.064;0.064;0.061;0.085;0.021;0.423 -0.525;0.578;0.56;-0.876;-0.288;-0.365;-0.591;-0.959;-1.119;0.908;1.211;0.388;0.144;0.353;-0.118;-0.252;-0.394;-0.205;-0.493;0.183;-0.468;-0.97;-0.737;-1.034;-0.652;-1.142;-0.828;-0.468;0.559;1.976;-0.479;-0.509;-0.876;-0.812;-0.923;-0.541;nan;nan 0.947;0.928;0.903;0.96;0.942;0.869;0.965;0.965;0.974;0.748;0.824;0.876;0.81;0.913;0.942;0.929;0.934;0.962;0.937;0.94;0.972;0.977;0.973;0.981;0.966;0.975;0.957;0.955;0.866;0.806;0.967;0.97;0.974;0.975;0.967;0.956;0.994;0.578 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.81;19.91;20.4;20.58;19.91;19.22;18.94;18.96;18.32;18.47;18.36;17.89;20.66;21.29;21.33;21.11;21.85;23.01;23.5;23.34;24.05;23.66;23.9;22.01;22.17;21.53;21.39;23.7;25.68;28.48;27.62;20.37;19.45;18.44;18.09;19.56;19.7;19.87;20.23;20.66;20.88;20.54;17.39;17.05;16.92;16.5;17.06;17.19;16.83;16.61;18.23;19.8;21.27;22.82;23.27;23.41;23.45;16.09;15.28;14.6;14.46;15.55;11.84;11.25;11.13;10.79;11.28;11.44;11.41;11.99;10.75;10.34;10.87;10.54;10.31;9.54;10.23;10.01;41.13;42.02;42.35;42.33;42.32;42.94;43.31;43.54;43.36;45.27;45.43;45.48;45.38;45.43;45.48;45.49;45.54;45.55;45.56;45.64;45.61;45.76;45.8;45.56;45.58;45.55;45.68;45.74;45.68;45.7;41.44;40.75;40.02;39.76;41.09;41.55;41.59;41.78;41.82;32.29;30.9;29.69;29.53;31.24;31.54;31.49;31.94;24.21;23.16;22.35;22.22;22.64;21.81;21.55;21.44;21.33;21.08;21.1;21.67;20.69;19.98;19.84;19.39;18.93;18.47;18.09;19.71;20.87;21.64;22.47;22.99;17.42;17.18;16.63;16.18;17.32;17.68;18.02;17.54;16.53;16.26;16.54;16.34;16.59;16.3;16.23;16.62;16.94;17.03;17.09;17.14;17.53;16.96;18.59;12.9;11.77;10.92;10.33;12.33;12.67;13.71;12.74;12.89;13.27;10.28;9.73;9.72;9.64;9.71;9.08;8.85;8.57;8.8;9.57;9.49;9.54;9.45;9.7;11.23;9.21;9.61;9.78;9.54;9.47;9.58;10.11;9.23;9.5;9.48;9.63;10.09;9.36;9.49;9.71;9.95;9.59;9.44;10.08;9.86;9.5;11.28;11.98;12.75;12.33;12.76;13.64;15.19;13.7;20.45;22.09;23.37;23.46;21.86;21.81;35.79;37.41;38.84;38.94;37.17;37.04;36.78;36.97;36.66;36.92;37.06;36.92;37.02;36.95;40.51;42.3;43.7;43.8;42.09;10.73;11.5;11.72;11.25;12.38;13.02;13.6;13.35;13.58;13.19;13.43;13.6;7.54;7.71;7.67;7.85;7.58;8.13;8.14;8.22;8.12;8.5;8.81;9.83;9.2;8.29;8.57;8.44;9.0;8.22;9.04;8.52;8.19;9.0;8.78;8.87;9.08;9.94;11.4;10.45;8.98;9.43;9.96;9.89;10.16;11.28;12.02;11.51;13.23;40.13;39.78;39.99;40.26;40.18;40.94;39.58;39.03;38.56;38.22;37.52;36.79;35.67;34.76;34.04;34.01;33.65;34.0;33.99;34.05;37.46;38.32;38.77;39.18;38.9;38.51;38.13;38.21;38.59;38.84;39.59;38.65;39.03;39.45 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;6;9;8;9;9;1;34 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;34 12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;5;8;7;8;8;1;34 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1V40_B:TYR.7-.;1V40_B:PHE.8-.;1V40_B:MET.10-.;1V40_B:ARG.11-.;1V40_B:GLY.12-.;1V40_B:ARG.13-.;1V40_B:ALA.14-.;1V40_B:ILE.16-.;1V40_B:ILE.17-.;1V40_B:GLN.35-.;1V40_B:TRP.38-.;1V40_B:PRO.39-.;1V40_B:LYS.42-.;1V40_B:LEU.45-.;1V40_B:PHE.47-.;1V40_B:GLY.48-.;1V40_B:LYS.49-.;1V40_B:ILE.50-.;1V40_B:PRO.51-.;1V40_B:ILE.52-.;1V40_B:HIS.61-.;1V40_B:GLN.62-.;1V40_B:SER.63-.;1V40_B:LEU.64-.;1V40_B:ALA.65-.;1V40_B:ILE.66-.;1V40_B:ASP.95-.;1V40_B:SER.99-.;1V40_B:TRP.103-.;1V40_B:ALA.104-.;1V40_B:TYR.151-.;1V40_C:ALA.89-.;1V40_C:ASP.92-.;1V40_C:THR.93-.;1V40_C:ASP.95-.;1V40_C:ASP.96-.;1V40_J:MG..-.;1V40_L:O16..-. 0.0 0.0 0.0 0.0 0.0 False False K . 3.0 20.0 20.0 0.0 False 26.94;27.58;26.9;25.9;25.91;28.6;30.63;31.88;31.85;33.02;34.68;35.47;35.86;34.73;35.52;36.44;37.33;38.02;38.29;38.17 26.940000534057617;27.579999923706055;26.899999618530273;25.899999618530273;25.90999984741211;28.600000381469727;30.630001068115234;31.8799991607666;31.849998474121094;33.02000045776367;34.68000030517578;35.470001220703125;35.86000061035156;34.72999954223633;35.52000045776367;36.44000244140625;37.32999801635742;38.02000045776367;38.290000915527344;38.16999816894531 12.8100004196167;16.18000030517578;16.18000030517578;16.18000030517578;15.684999942779541;17.989999771118164;18.994999885559082;22.015000343322754;25.175000190734863;22.644999504089355;24.97499942779541;27.579999923706055;24.049999237060547;23.579999923706055;25.899999618530273;33.85000038146973;35.52000045776367;36.885000228881836;38.76999855041504;38.02000045776367 False 20.0 20.0 0.0 0.3309848308563232 4.358943462371826 1.9 0.2150 0.195 18.72 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.86 1.01 8268.0 2.076488176652344 21.91887888293596 19.349998474121094 1.9 1.9 7.5 1V40 True 0.0199999999999999 False True 1V40_GSH_K 1v40 2003-11-07 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.9 1v40__2__1.B_1.C__1.K_1.L 1v40 2 holo 42 21 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.K;1.L B;B 3;4 1v40__2__1.K 1 K GSH SMALLMOLECULE cofactor 11 6.432250000000001;57.08555;-18.29645 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 13 1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_49_type:hydrophobic_contacts;1.B_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_95_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.V;1.L B;B 6;4 1.B_63_62;1.B_95_94;1.B_50_49;1.B_49_48;1.B_13_12;1.B_62_61;1.B_64_63;1.B_42_41;1.C_96_95 1.B_7_6;1.B_8_7;1.B_13_12;1.B_38_37;1.B_42_41;1.B_48_47;1.B_49_48;1.B_50_49;1.B_51_50;1.B_61_60;1.B_62_61;1.B_63_62;1.B_64_63;1.B_95_94;1.B_99_98;1.C_92_91;1.C_96_95 15.0 1.1 18.0 1.02 23.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['139.93', '140.54'] ['60.41', '59.97'] ['0.41', '0.16'] ['4.91', '4.56'] ['-179.80', '0.29'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.05'] ['1.55'] ['O32'] ['2.20'] ['0.74'] ['58'] Some GSH -1962428 93 1V40__N__GSH 0.884 0.122 30.66 1.0 20.0 1.0 C 3600.0 N 3.0 . True 0.069;0.082;0.067;0.067;0.059;0.067;0.083;0.107;0.089;0.058;0.114;0.054;0.076;0.07;0.128;0.103;0.099;0.161;0.099;0.106;0.078;0.121;0.103;0.063;0.101;0.073;0.062;0.047;0.086;0.051;0.088;0.061;0.105;0.094;0.123;0.082;0.021;0.387 -0.672;-0.589;-0.753;-0.828;-0.955;-0.823;-0.513;-0.034;-0.659;-0.787;-0.272;-0.978;-0.822;-0.959;-0.008;0.083;-0.118;0.217;-0.295;0.021;-0.43;-0.365;-0.205;-0.792;-0.251;-0.644;-1.033;-1.113;-0.586;-1.039;-0.548;-0.923;-0.073;-0.143;0.428;-0.479;nan;nan 0.97;0.949;0.978;0.957;0.977;0.973;0.956;0.926;0.963;0.973;0.913;0.984;0.975;0.981;0.829;0.924;0.926;0.917;0.904;0.951;0.966;0.923;0.928;0.971;0.95;0.962;0.979;0.984;0.963;0.983;0.959;0.967;0.923;0.947;0.896;0.961;0.994;0.588 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.43;8.68;8.48;8.89;8.41;9.11;9.38;9.39;9.18;9.79;10.39;11.25;10.79;9.85;9.8;10.02;10.05;10.01;10.59;10.78;11.28;11.98;12.75;12.33;12.76;13.64;15.19;13.7;12.99;14.38;14.91;15.4;13.88;14.04;14.39;14.68;7.69;7.53;7.5;7.67;6.64;7.47;6.72;6.92;7.31;7.67;7.85;8.06;8.35;9.26;9.98;9.77;9.88;11.01;11.67;11.34;12.27;11.34;11.48;11.5;11.93;11.23;10.75;14.83;17.95;22.45;21.29;9.91;8.95;8.09;8.27;9.0;9.36;9.37;8.82;8.38;8.05;8.65;7.68;7.3;7.16;6.93;7.08;8.46;7.98;8.68;9.67;12.32;14.23;15.71;16.41;16.55;16.56;7.26;7.03;6.94;6.73;7.14;7.0;6.4;6.91;6.53;6.12;5.45;5.37;5.68;6.72;5.64;5.48;5.65;5.71;5.38;5.58;4.3;23.91;24.94;25.21;25.32;25.8;27.09;27.77;28.47;27.64;28.08;28.16;28.37;28.09;28.3;28.42;28.42;28.59;28.53;28.75;28.84;28.97;28.93;29.21;28.4;28.46;28.32;28.32;28.7;28.72;28.77;27.32;27.14;26.9;26.69;27.46;27.76;28.07;28.44;29.05;25.1;24.78;24.23;24.32;25.16;25.3;25.21;25.24;20.17;18.97;18.61;18.3;18.99;18.18;18.33;18.04;17.87;17.49;17.58;17.67;17.04;16.55;16.42;15.84;15.78;14.22;14.13;16.42;18.42;19.66;20.26;21.07;13.62;12.91;11.91;11.84;13.11;13.84;12.79;14.22;10.96;11.26;10.4;10.04;11.03;10.9;11.36;9.59;9.47;9.01;9.08;9.41;9.71;9.36;9.68;8.87;8.54;7.94;7.62;8.41;9.16;9.56;8.96;9.23;10.18;7.92;7.95;8.17;8.4;8.42;9.25;9.73;9.92;10.21;8.4;8.88;8.34;8.45;9.06;10.73;8.17;8.08;7.91;7.59;8.35;8.39;8.82;8.22;7.29;7.13;6.97;7.64;7.13;7.41;7.53;7.79;7.85;7.65;8.1;8.11;7.04;8.19;9.0;8.78;8.87;9.08;9.94;11.4;10.45;14.05;15.37;16.41;16.69;15.17;16.62;23.5;24.85;26.07;26.17;24.34;23.8;23.48;23.57;23.25;23.26;23.26;23.16;23.17;22.9;27.32;28.88;29.93;30.3;28.52;8.79;8.26;7.81;7.57;9.09;10.18;11.14;10.73;12.35;11.49;12.12;13.49;13.23;39.47;39.06;39.49;39.77;39.42;40.24;38.87;38.24;37.76;37.47;36.99;36.18;35.11;33.58;32.57;32.15;31.9;31.91;31.87;32.2;37.1;37.78;38.57;38.96;39.03;38.82;38.64;38.71;38.98;39.03;39.55;37.71;38.17;38.69 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;34 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;34 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;34 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1V40_B:ALA.89-.;1V40_B:ASP.92-.;1V40_B:THR.93-.;1V40_B:ASP.95-.;1V40_B:ASP.96-.;1V40_C:TYR.7-.;1V40_C:PHE.8-.;1V40_C:MET.10-.;1V40_C:ARG.11-.;1V40_C:GLY.12-.;1V40_C:ARG.13-.;1V40_C:ALA.14-.;1V40_C:ILE.16-.;1V40_C:ILE.17-.;1V40_C:GLN.35-.;1V40_C:TRP.38-.;1V40_C:PRO.39-.;1V40_C:LYS.42-.;1V40_C:LEU.45-.;1V40_C:PHE.47-.;1V40_C:GLY.48-.;1V40_C:LYS.49-.;1V40_C:ILE.50-.;1V40_C:PRO.51-.;1V40_C:ILE.52-.;1V40_C:HIS.61-.;1V40_C:GLN.62-.;1V40_C:SER.63-.;1V40_C:LEU.64-.;1V40_C:ALA.65-.;1V40_C:ILE.66-.;1V40_C:ASP.95-.;1V40_C:SER.99-.;1V40_C:TRP.103-.;1V40_C:ALA.104-.;1V40_C:TYR.151-.;1V40_J:MG..-.;1V40_O:O16..-. 0.0 0.0 0.0 0.0 0.0 False False N . 3.0 20.0 20.0 0.0 False 26.65;26.63;25.66;24.99;24.64;27.82;29.42;30.56;30.69;31.38;32.26;32.36;31.11;32.74;34.31;33.0;34.04;34.69;35.33;34.96 26.649999618530273;26.630001068115234;25.65999984741211;24.989999771118164;24.64000129699707;27.81999969482422;29.420000076293945;30.559999465942383;30.690000534057617;31.3799991607666;32.26000213623047;32.36000061035156;31.110000610351562;32.7400016784668;34.30999755859375;33.0;34.040000915527344;34.689998626708984;35.32999801635742;34.96000289916992 12.020000457763672;11.949999809265137;11.029999732971191;11.029999732971191;10.394999980926514;13.730000495910645;14.220000267028809;16.484999656677246;25.324999809265137;16.554999351501465;24.815000534057617;26.145000457763672;24.64000129699707;20.260000228881836;21.869999885559082;28.469999313354492;28.420000076293945;28.485000610351562;28.399999618530273;28.84000015258789 False 20.0 20.0 0.0 0.3188436031341553 4.358943462371826 1.9 0.2150 0.195 18.72 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.86 1.01 8268.0 2.076488176652344 21.91887888293596 19.349998474121094 1.9 1.9 7.5 1V40 True 0.0199999999999999 False True 1V40_GSH_N 1v40 2003-11-07 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.9 1v40__2__1.B_1.C__1.N_1.O 1v40 2 holo 41 26 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.N;1.O C;C 3;4 1v40__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 -2.9311000000000003;39.94794999999999;-8.68765 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 15 1.B_96_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_92_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_92_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_49_type:hydrophobic_contacts;1.C_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_42_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_42_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_13_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.B;1.C B;C 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.W;1.O C;C 6;4 1.C_42_41;1.C_50_49;1.C_13_12;1.C_49_48;1.C_62_61;1.C_64_63;1.C_63_62;1.B_96_95;1.B_92_91 1.B_92_91;1.B_96_95;1.C_7_6;1.C_8_7;1.C_13_12;1.C_38_37;1.C_42_41;1.C_48_47;1.C_49_48;1.C_50_49;1.C_51_50;1.C_61_60;1.C_62_61;1.C_63_62;1.C_64_63;1.C_95_94;1.C_99_98 15.0 1.17 18.0 0.97 23.0 ['N1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '285', '285'] ['68.88', '139.79', '140.63'] ['32.39', '60.41', '59.97'] ['3.07', '0.27', '0.26'] ['2.38', '4.91', '4.56'] ['-155.12', '179.66', '-0.19'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.02', '2.19'] ['1.55', '1.55'] ['HB22'] ['2.21'] ['0.41'] ['237'] Some GSH -1962433 98 1V40__R__GSH 0.83 0.138 34.14 1.0 20.0 1.0 D 3800.0 R 3.0 . True 0.058;0.063;0.065;0.093;0.065;0.068;0.062;0.134;0.066;0.048;0.092;0.058;0.074;0.072;0.137;0.129;0.094;0.126;0.101;0.075;0.098;0.135;0.081;0.067;0.085;0.065;0.063;0.06;0.083;0.065;0.074;0.057;0.065;0.095;0.151;0.084;0.028;0.391 -0.896;-0.892;-0.793;-0.413;-0.86;-0.8;-1.0;0.501;-1.015;-0.966;-0.613;-0.896;-0.868;-0.913;0.132;0.734;-0.212;-0.293;-0.251;-0.698;-0.073;-0.162;-0.708;-0.717;-0.616;-0.784;-1.017;-0.88;-0.653;-0.754;-0.868;-0.987;-0.79;-0.118;0.998;-0.433;nan;nan 0.981;0.97;0.98;0.931;0.971;0.969;0.972;0.886;0.976;0.987;0.925;0.982;0.974;0.983;0.86;0.915;0.944;0.912;0.899;0.961;0.957;0.922;0.966;0.979;0.964;0.971;0.972;0.98;0.972;0.968;0.973;0.972;0.965;0.946;0.854;0.956;0.99;0.577 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.11;8.26;8.29;8.09;8.25;9.66;9.94;9.92;9.59;10.23;10.69;11.82;10.9;10.23;10.06;10.22;10.59;10.15;10.73;10.5;11.1;11.74;12.14;12.05;12.72;13.53;15.26;13.65;12.49;13.18;13.74;13.92;12.98;13.13;13.45;13.11;7.27;7.64;8.0;7.91;6.89;7.83;6.91;7.5;7.22;7.67;7.88;7.94;8.65;9.79;10.23;10.08;10.72;12.19;12.85;12.38;13.47;12.94;13.23;11.58;12.0;11.38;10.78;14.85;17.95;22.86;21.69;9.87;9.13;8.63;8.81;8.69;8.52;8.47;7.82;8.17;7.83;8.23;8.44;8.13;8.32;7.98;8.25;9.41;8.79;9.29;10.83;13.7;15.08;16.74;17.35;17.19;17.9;8.15;7.9;7.71;7.45;8.09;6.86;6.1;6.51;6.37;5.95;5.44;5.16;5.64;6.27;5.62;6.11;6.21;5.76;5.67;5.88;5.06;24.19;25.81;26.01;26.19;26.92;28.67;29.39;30.24;29.72;28.01;28.37;28.55;28.36;28.54;28.8;28.96;28.7;29.02;28.78;28.58;28.71;28.32;28.67;28.59;28.78;28.74;28.53;28.78;28.83;28.75;27.07;26.77;26.69;26.66;26.76;26.45;26.02;26.0;25.15;24.88;24.5;23.95;23.94;24.54;24.72;24.74;24.94;20.43;19.17;18.57;18.62;19.38;18.97;19.09;19.03;18.94;18.56;18.56;17.97;17.07;16.51;16.19;15.22;14.77;14.07;13.28;15.83;17.61;19.2;20.36;21.15;12.82;11.33;11.33;10.58;12.68;13.43;12.48;14.37;11.34;8.97;9.72;8.74;10.21;10.13;10.21;9.47;9.06;9.08;8.89;10.05;10.95;9.63;12.45;9.61;9.1;8.58;8.23;9.2;9.61;10.05;9.11;9.67;10.35;8.2;8.03;8.08;8.21;8.5;9.57;10.38;11.25;10.93;8.32;8.65;8.4;8.9;9.0;9.86;7.85;7.59;7.72;6.92;8.24;8.53;9.37;8.64;6.86;7.6;7.35;7.78;7.42;8.18;8.33;8.78;8.99;8.78;9.35;8.33;9.67;8.81;9.31;9.68;10.18;9.14;9.44;10.84;10.08;14.32;15.71;16.47;16.66;15.56;17.34;24.3;25.71;26.89;27.18;25.3;24.57;24.51;24.3;24.17;24.05;23.76;23.72;23.68;23.45;28.23;29.76;30.62;30.79;29.48;8.1;8.03;8.2;8.61;8.75;9.71;9.84;9.68;11.09;10.6;10.72;12.2;13.89;40.53;39.98;40.35;40.5;40.18;40.9;39.53;38.81;38.48;38.31;37.71;36.81;35.52;33.71;32.77;32.26;32.17;32.13;32.03;32.35;37.83;38.66;39.74;40.38;40.32;39.89;39.51;39.48;40.14;40.33;40.93;38.46;38.97;39.43 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;9;8;9;9;13;12;9;12;5;12;6;9;9;10;15;8;10;9;12;5;10;9;8;9;11;10;7;9;6;9;9;7;15;6;13;1;34 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;34 5;8;7;8;8;12;11;8;11;4;11;5;8;8;9;14;7;9;8;11;4;9;8;7;8;10;9;6;8;5;8;8;6;14;5;12;1;34 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;M L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1V40_A:ALA.89-.;1V40_A:ASP.92-.;1V40_A:THR.93-.;1V40_A:ASP.95-.;1V40_A:ASP.96-.;1V40_D:TYR.7-.;1V40_D:PHE.8-.;1V40_D:MET.10-.;1V40_D:ARG.11-.;1V40_D:GLY.12-.;1V40_D:ARG.13-.;1V40_D:ALA.14-.;1V40_D:ILE.16-.;1V40_D:ILE.17-.;1V40_D:GLN.35-.;1V40_D:TRP.38-.;1V40_D:PRO.39-.;1V40_D:LYS.42-.;1V40_D:LEU.45-.;1V40_D:PHE.47-.;1V40_D:GLY.48-.;1V40_D:LYS.49-.;1V40_D:ILE.50-.;1V40_D:PRO.51-.;1V40_D:ILE.52-.;1V40_D:HIS.61-.;1V40_D:GLN.62-.;1V40_D:SER.63-.;1V40_D:LEU.64-.;1V40_D:ALA.65-.;1V40_D:ILE.66-.;1V40_D:ASP.95-.;1V40_D:SER.99-.;1V40_D:TRP.103-.;1V40_D:ALA.104-.;1V40_D:TYR.151-.;1V40_E:MG..-.;1V40_S:O16..-. 0.0 0.0 0.0 0.0 0.0 False False R . 3.0 20.0 20.0 0.0 False 29.31;29.92;29.39;29.09;28.72;31.01;32.76;33.93;34.04;34.83;35.85;36.1;35.22;36.27;37.68;36.79;37.49;37.91;38.1;38.31 29.309999465942383;29.920000076293945;29.389999389648438;29.09000015258789;28.720001220703125;31.010000228881836;32.76000213623047;33.93000030517578;34.040000915527344;34.82999801635742;35.849998474121094;36.099998474121094;35.220001220703125;36.27000045776367;37.68000030517578;36.790000915527344;37.4900016784668;37.90999984741211;38.099998474121094;38.30999755859375 12.140000343322754;11.329999923706055;10.690000534057617;10.579999923706055;10.21999979019165;13.429999351501465;13.449999809265137;17.190000534057617;28.71000099182129;17.479999542236328;28.6850004196167;26.234999656677246;24.740001678466797;21.690000534057617;22.274999618530273;28.71000099182129;28.579999923706055;28.625;28.5649995803833;28.8799991607666 False 20.0 20.0 0.0 0.3857994079589844 4.358943462371826 1.9 0.2150 0.195 18.72 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.86 1.01 8268.0 2.076488176652344 21.91887888293596 19.349998474121094 1.9 1.9 7.5 1V40 True 0.0199999999999999 False True 1V40_GSH_R 1v40 2003-11-07 dimeric X-RAY DIFFRACTION ISOMERASE 8.4 1.9 1v40__1__1.A_1.D__1.R 1v40 1 artifact 17 14 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.R D 3 1v40__1__1.R 1 R GSH SMALLMOLECULE cofactor 11 20.73305;41.244200000000006;30.491200000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 14 1.A_96_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_50_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_50_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_63_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_49_type:hydrophobic_contacts;1.D_49_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_64_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_13_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_13_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_42_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.A;1.D A;D 1;1 198;198 CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037452,SCOP2B__8037451,Pfam__PF14497,Pfam__PF02798,UniProt__O60760 1.X D 6 1.D_42_41;1.D_50_49;1.D_13_12;1.D_49_48;1.D_62_61;1.D_64_63;1.D_63_62;1.A_96_95 1.A_92_91;1.A_96_95;1.D_7_6;1.D_8_7;1.D_13_12;1.D_38_37;1.D_42_41;1.D_48_47;1.D_49_48;1.D_50_49;1.D_51_50;1.D_61_60;1.D_62_61;1.D_63_62;1.D_64_63;1.D_95_94;1.D_99_98 15.0 1.18 18.0 0.96 23.0 ['N1,CA1,CB1,CG1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['42', '285', '285'] ['68.37', '139.78', '140.61'] ['31.65', '60.41', '59.97'] ['4.02', '0.27', '0.23'] ['2.38', '4.91', '4.56'] ['-154.17', '179.66', '-0.22'] ['CG1,CD1', 'CB2,CA2'] ['2693', '34'] ['1.51', '1.53'] ['0.02', '0.01'] ['0.00', '0.00'] ['2.23', '2.18'] ['1.55', '1.55'] Pass GSH -1964859 151 5UUN__C__GSH__B 0.972 0.105 11.0 1.0 40.0 1.0 B 301.0 C 2.0 . 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5UUN_A:PHE.26-.;5UUN_A:VAL.29-.;5UUN_A:ASN.30-.;5UUN_A:ARG.31-.;5UUN_A:TYR.52-.;5UUN_A:SER.53-.;5UUN_A:LEU.54-.;5UUN_A:GLY.55-.;5UUN_A:THR.56-.;5UUN_A:PRO.57-.;5UUN_A:ASN.58-.;5UUN_A:GLY.59-.;5UUN_A:GLN.60-.;5UUN_A:LYS.61-.;5UUN_A:ALA.62-.;5UUN_A:ILE.84-.;5UUN_A:LYS.85-.;5UUN_A:ILE.86-.;5UUN_A:PHE.87-.;5UUN_A:GLU.88-.;5UUN_A:GLY.89-.;5UUN_A:ASP.90-.;5UUN_A:GLN.91-.;5UUN_A:PHE.92-.;5UUN_A:PHE.96-.;5UUN_A:ASN.100-.;5UUN_A:ASN.102-.;5UUN_A:SER.103-.;5UUN_A:LYS.104-.;5UUN_A:ILE.105-.;5UUN_A:PRO.106-.;5UUN_A:ALA.107-.;5UUN_A:PHE.120-.;5UUN_A:GLU.121-.;5UUN_A:SER.122-.;5UUN_A:GLY.123-.;5UUN_A:ALA.124-.;5UUN_A:ILE.125-.;5UUN_A:LEU.126-.;5UUN_A:LEU.151-.;5UUN_A:GLN.154-.;5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:ALA.158-.;5UUN_A:PRO.159-.;5UUN_A:GLY.162-.;5UUN_A:GLY.163-.;5UUN_A:ALA.215-.;5UUN_A:THR.218-.;5UUN_A:TRP.219-.;5UUN_A:TYR.229-.;5UUN_B:SER.149-.;5UUN_B:LEU.151-.;5UUN_B:PHE.152-.;5UUN_B:TRP.153-.;5UUN_B:GLN.154-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:ALA.158-.;5UUN_B:PRO.159-.;5UUN_B:PHE.160-.;5UUN_B:ARG.182-.;5UUN_B:GLU.186-.;5UUN_B:ARG.189-.;5UUN_B:LEU.190-.;5UUN_D:GSH..-B;5UUN_H:ACT..-.;5UUN_J:ACT..-.;5UUN_M:ACT..-. 34.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 34.0 False 9.03;8.96;9.72;10.59;10.14;9.63;10.04;9.44;8.76;9.74;9.38;10.06;9.95;11.58;13.09;10.63;10.01;11.04;10.92;11.54;10.86;10.86;10.77;11.58;11.58;12.07;12.07;11.71;11.27;13.92;13.92;12.78;12.03;12.03 10.660000801086426;10.289999961853027;10.0600004196167;10.020000457763672;10.079999923706055;10.160000801086426;10.5;10.529999732971191;10.5;11.369999885559082;11.550000190734863;12.300000190734863;12.529999732971191;12.670000076293945;13.40999984741211;13.210000038146973;13.15000057220459;13.429999351501465;13.220000267028809;13.829999923706055;12.8100004196167;12.8100004196167;12.369999885559082;12.220000267028809;12.220000267028809;12.630000114440918;12.630000114440918;13.660000801086426;13.880000114440918;15.229999542236328;15.229999542236328;16.110000610351562;15.869999885559082;15.800000190734863;15.800000190734863 11.800000190734863;12.110000610351562;12.125000476837158;12.0600004196167;12.125000476837158;12.279999732971191;12.605000019073486;12.815000534057617;12.899999618530273;12.899999618530273;13.520000457763672;13.670000553131104;13.489999771118164;13.539999961853027;13.220000267028809;13.779999732971191;13.760000228881836;13.699999809265137;13.699999809265137;13.755000114440918;12.0;11.78499984741211;12.0600004196167;12.335000038146973;12.279999732971191;12.690000534057617;12.59000015258789;12.8100004196167;13.5600004196167;13.489999771118164;13.860000610351562;13.0;13.87000036239624;13.75;13.900000095367432 True 34.0 20.0 0.0 0.7873072624206543 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_C 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.C_1.D_1.H_1.J_1.K_1.M 5uun 1 artifact 119 42 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.H;1.J;1.K;1.M B;B;B;B;B;B 2;2;3;3;3;3 5uun__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 64.5169;46.16535;29.887900000000002 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C]([N])C(=O)O[H] 292.9742558160001 -2.27976 3.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 9 37 20 1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_121_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_121_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_121_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_122_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_104_type:hydrophobic_contacts;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_104_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_123_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_61_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_156_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.BA;1.CA;1.D B;A;B 4;4;2 1.A_58_48;1.A_61_51;1.A_123_113;1.A_121_111;1.A_104_94;1.A_122_112;1.A_91_81;1.A_105_95;1.B_156_148 1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_59_49;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_96_86;1.A_100_90;1.A_102_92;1.A_103_93;1.A_104_94;1.A_105_95;1.A_106_96;1.A_120_110;1.A_121_111;1.A_122_112;1.A_123_113;1.A_125_115;1.A_154_144;1.A_155_145;1.A_158_148;1.A_159_149;1.A_219_209;1.B_152_144;1.B_153_145;1.B_155_147;1.B_156_148;1.B_157_149;1.B_160_152;1.B_189_181 15.0 1.8 18.0 1.27 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.71', '4.43'] ['1.44', '1.43'] ['O12,C1,CA1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'CA2,CB2,SG2'] ['639', '2669', '471', '34'] ['113.38', '122.02', '115.83', '114.19'] ['3.41', '1.83', '1.73', '1.12'] ['0.02', '0.04', '0.07', '0.70'] ['2.11', '2.08', '-2.32', '-2.02'] ['120.57', '125.82', '111.82', '111.93'] ['HSG', 'SG2'] ['1.43', '3.03'] ['0.55', '0.52'] ['22', '32'] Some GSH -1964860 152 5UUN__C__GSH__A 0.972 0.105 11.0 1.0 40.0 1.0 B 301.0 C 2.0 . 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5UUN_A:PHE.26-.;5UUN_A:VAL.29-.;5UUN_A:ASN.30-.;5UUN_A:ARG.31-.;5UUN_A:TYR.52-.;5UUN_A:SER.53-.;5UUN_A:LEU.54-.;5UUN_A:GLY.55-.;5UUN_A:THR.56-.;5UUN_A:PRO.57-.;5UUN_A:ASN.58-.;5UUN_A:GLY.59-.;5UUN_A:GLN.60-.;5UUN_A:LYS.61-.;5UUN_A:ALA.62-.;5UUN_A:ILE.84-.;5UUN_A:LYS.85-.;5UUN_A:ILE.86-.;5UUN_A:PHE.87-.;5UUN_A:GLU.88-.;5UUN_A:GLY.89-.;5UUN_A:ASP.90-.;5UUN_A:GLN.91-.;5UUN_A:PHE.92-.;5UUN_A:PHE.96-.;5UUN_A:ASN.100-.;5UUN_A:ASN.102-.;5UUN_A:SER.103-.;5UUN_A:LYS.104-.;5UUN_A:ILE.105-.;5UUN_A:PRO.106-.;5UUN_A:ALA.107-.;5UUN_A:PHE.120-.;5UUN_A:GLU.121-.;5UUN_A:SER.122-.;5UUN_A:GLY.123-.;5UUN_A:ALA.124-.;5UUN_A:ILE.125-.;5UUN_A:LEU.126-.;5UUN_A:LEU.151-.;5UUN_A:GLN.154-.;5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:ALA.158-.;5UUN_A:PRO.159-.;5UUN_A:GLY.162-.;5UUN_A:GLY.163-.;5UUN_A:ALA.215-.;5UUN_A:THR.218-.;5UUN_A:TRP.219-.;5UUN_A:TYR.229-.;5UUN_B:SER.149-.;5UUN_B:LEU.151-.;5UUN_B:PHE.152-.;5UUN_B:TRP.153-.;5UUN_B:GLN.154-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:ALA.158-.;5UUN_B:PRO.159-.;5UUN_B:PHE.160-.;5UUN_B:ARG.182-.;5UUN_B:GLU.186-.;5UUN_B:ARG.189-.;5UUN_B:LEU.190-.;5UUN_D:GSH..-A;5UUN_H:ACT..-.;5UUN_J:ACT..-.;5UUN_M:ACT..-. 35.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 35.0 False 10.66;10.29;10.06;10.02;10.08;10.16;10.5;10.53;10.5;11.37;11.55;12.3;12.53;12.67;13.41;13.21;13.15;13.43;13.22;13.83;12.81;12.81;12.37;12.22;12.22;12.63;12.63;13.66;13.88;15.23;15.23;16.11;15.87;15.8;15.8 10.660000801086426;10.289999961853027;10.0600004196167;10.020000457763672;10.079999923706055;10.160000801086426;10.5;10.529999732971191;10.5;11.369999885559082;11.550000190734863;12.300000190734863;12.529999732971191;12.670000076293945;13.40999984741211;13.210000038146973;13.15000057220459;13.429999351501465;13.220000267028809;13.829999923706055;12.8100004196167;12.8100004196167;12.369999885559082;12.220000267028809;12.220000267028809;12.630000114440918;12.630000114440918;13.660000801086426;13.880000114440918;15.229999542236328;15.229999542236328;16.110000610351562;15.869999885559082;15.800000190734863;15.800000190734863 11.800000190734863;12.110000610351562;12.125000476837158;12.0600004196167;12.125000476837158;12.279999732971191;12.605000019073486;12.815000534057617;12.899999618530273;12.899999618530273;13.520000457763672;13.670000553131104;13.489999771118164;13.539999961853027;13.220000267028809;13.779999732971191;13.760000228881836;13.699999809265137;13.699999809265137;13.755000114440918;12.0;11.78499984741211;12.0600004196167;12.335000038146973;12.279999732971191;12.690000534057617;12.59000015258789;12.8100004196167;13.5600004196167;13.489999771118164;13.860000610351562;13.0;13.87000036239624;13.75;13.900000095367432 False 35.0 20.0 0.0 0.8016369342803955 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_C 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.C_1.D_1.H_1.J_1.K_1.M 5uun 1 artifact 119 42 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.H;1.J;1.K;1.M B;B;B;B;B;B 2;2;3;3;3;3 5uun__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 64.5169;46.16535;29.887900000000002 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C]([N])C(=O)O[H] 292.9742558160001 -2.27976 3.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 9 37 20 1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_121_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_121_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_121_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_122_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_104_type:hydrophobic_contacts;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_104_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_123_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_61_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_156_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.BA;1.CA;1.D B;A;B 4;4;2 1.A_58_48;1.A_61_51;1.A_123_113;1.A_121_111;1.A_104_94;1.A_122_112;1.A_91_81;1.A_105_95;1.B_156_148 1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_59_49;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_96_86;1.A_100_90;1.A_102_92;1.A_103_93;1.A_104_94;1.A_105_95;1.A_106_96;1.A_120_110;1.A_121_111;1.A_122_112;1.A_123_113;1.A_125_115;1.A_154_144;1.A_155_145;1.A_158_148;1.A_159_149;1.A_219_209;1.B_152_144;1.B_153_145;1.B_155_147;1.B_156_148;1.B_157_149;1.B_160_152;1.B_189_181 14.0 2.17 18.0 1.29 23.0 ['C3,CA3,N3,C2'] ['843'] ['51.00'] ['22.95'] ['0.07'] ['4.15'] ['142.79'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['5.95', '-2.05', '5.35'] ['1.46', '1.19', '1.45'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['0.70', '0.66'] ['-2.06', '-3.34'] ['109.04', '110.44'] Some GSH -1964861 153 5UUN__D__GSH__B 0.977 0.092 11.77 1.0 40.0 1.0 B 302.0 D 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 9;5;5;6;12;6;7;8;9;12;9;5;8;8;9;5;10;9;12;10;12;9;7;10;9;8;10;7;10;8;5;7;6;8;12;9;5;5;5;12;5;11;12;13;8;15;6;13;8;5;7;8;12;13;12;13;9;10;12;20;4;4;4;4 8;4;4;5;11;5;6;7;8;11;8;4;7;7;8;4;9;8;11;9;11;8;6;9;8;7;9;6;9;7;4;6;5;7;11;8;4;4;4;11;4;10;11;12;7;14;5;12;7;4;6;7;11;12;11;12;8;9;11;20;4;4;4;4 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True 5UUN_A:ASN.22-.;5UUN_A:GLY.23-.;5UUN_A:GLY.24-.;5UUN_A:ALA.25-.;5UUN_A:PHE.26-.;5UUN_A:ALA.27-.;5UUN_A:SER.28-.;5UUN_A:VAL.29-.;5UUN_A:ASN.30-.;5UUN_A:ARG.31-.;5UUN_A:LEU.54-.;5UUN_A:GLY.55-.;5UUN_A:THR.56-.;5UUN_A:PRO.57-.;5UUN_A:ASN.58-.;5UUN_A:GLY.59-.;5UUN_A:LYS.61-.;5UUN_A:ILE.86-.;5UUN_A:PHE.87-.;5UUN_A:GLN.91-.;5UUN_A:PHE.92-.;5UUN_A:ASN.102-.;5UUN_A:SER.103-.;5UUN_A:LYS.104-.;5UUN_A:ILE.105-.;5UUN_A:PRO.106-.;5UUN_A:GLU.121-.;5UUN_A:SER.122-.;5UUN_A:GLN.154-.;5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:SER.157-.;5UUN_A:ALA.158-.;5UUN_A:PRO.159-.;5UUN_A:PHE.160-.;5UUN_A:ILE.161-.;5UUN_A:GLY.162-.;5UUN_A:GLY.163-.;5UUN_A:GLY.164-.;5UUN_A:PHE.165-.;5UUN_A:GLY.166-.;5UUN_A:HIS.167-.;5UUN_A:PHE.168-.;5UUN_A:TYR.171-.;5UUN_A:THR.218-.;5UUN_A:TRP.219-.;5UUN_A:ALA.228-.;5UUN_A:TYR.229-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:PRO.159-.;5UUN_B:PHE.160-.;5UUN_B:TYR.178-.;5UUN_B:ARG.182-.;5UUN_B:TYR.183-.;5UUN_B:MET.185-.;5UUN_B:GLU.186-.;5UUN_B:ARG.189-.;5UUN_C:GSH..-B;5UUN_H:ACT..-.;5UUN_J:ACT..-.;5UUN_K:ACT..-.;5UUN_M:ACT..-. 34.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 34.0 False 11.66;11.38;11.79;11.42;12.06;11.3;11.61;11.87;11.96;12.64;12.84;11.8;11.05;14.17;15.34;11.09;11.4;11.25;11.36;11.0;14.01;14.01;13.68;13.59;13.59;13.96;13.96;15.19;15.43;17.03;17.03;13.33;13.7;13.7 11.399999618530273;11.550000190734863;12.460000038146973;12.680000305175781;12.75;11.4399995803833;11.239999771118164;10.529999732971191;10.279999732971191;10.260000228881836;10.460000038146973;10.769999504089355;11.65000057220459;12.34000015258789;14.850000381469727;10.800000190734863;11.279999732971191;11.610000610351562;11.880000114440918;12.120000839233398;13.699999809265137;13.699999809265137;13.880000114440918;13.75;13.75;13.520000457763672;13.520000457763672;12.329999923706055;12.579999923706055;14.829999923706055;14.829999923706055;17.849998474121094;12.979999542236328;13.5600004196167;13.5600004196167 13.735000133514404;13.779999732971191;13.84000015258789;13.860000133514404;13.779999732971191;14.239999771118164;14.829999923706055;14.21500015258789;14.03000020980835;14.21500015258789;14.050000190734863;13.62000036239624;13.539999961853027;14.100000381469727;14.220000267028809;13.244999885559082;12.90999984741211;12.34000015258789;12.220000267028809;12.470000267028809;13.670000553131104;13.75;13.75;14.505000114440918;14.264999866485596;14.474999904632568;14.9399995803833;14.21500015258789;13.760000228881836;13.600000381469727;14.210000038146973;14.850000381469727;13.204999923706055;12.845000267028809;12.84000015258789 True 34.0 20.0 0.0 0.6906273365020752 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_D 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.C_1.D_1.H_1.J_1.K_1.M 5uun 1 artifact 119 42 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.H;1.J;1.K;1.M B;B;B;B;B;B 2;2;3;3;3;3 5uun__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 69.32755;45.5673;29.43315 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C]([N])C(=O)O[H] 292.9742558160001 -2.27976 3.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 8 36 14 1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_162_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.BA;1.C;1.M;1.CA B;B;B;A 4;2;3;4 1.A_58_48;1.A_30_20;1.A_162_152;1.A_219_209;1.A_104_94;1.A_167_157;1.A_26_16;1.B_182_174 1.A_23_13;1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_104_94;1.A_105_95;1.A_122_112;1.A_154_144;1.A_155_145;1.A_157_147;1.A_158_148;1.A_159_149;1.A_160_150;1.A_161_151;1.A_162_152;1.A_163_153;1.A_164_154;1.A_167_157;1.A_171_161;1.A_219_209;1.A_229_219;1.B_156_148;1.B_159_151;1.B_160_152;1.B_182_174;1.B_186_178;1.B_189_181 15.0 2.25 18.0 1.64 23.0 ['O31,C3,CA3,N3'] ['285'] ['116.34'] ['49.57'] ['1.24'] ['4.21'] ['-150.98'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['6.17', '-2.41', '5.38'] ['1.47', '1.18', '1.45'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '34', '303'] ['111.28', '114.19', '112.74'] ['1.43', '1.12', '3.47'] ['1.53', '3.31', '0.15'] ['-2.75', '-5.71', '2.20'] ['107.36', '107.78', '120.40'] ['HSG', 'SG2', 'SG2', 'HB23'] ['1.43', '3.03', '3.00', '2.16'] ['0.55', '0.52', '0.50', '0.45'] ['22', '32', '36', '45'] Some GSH -1964862 154 5UUN__D__GSH__A 0.977 0.092 11.77 1.0 40.0 1.0 B 302.0 D 2.0 . A True 0.054;0.057;0.056;0.052;0.06;0.065;0.054;0.057;0.06;0.064;0.057;0.056;0.082;0.077;0.087;0.062;0.065;0.065;0.039;0.055;0.046;0.07;0.059;0.072;0.076;0.065;0.072;0.071;0.08;0.105;0.084;0.079;0.086;0.081;0.063;0.063;0.06;0.072;0.051;0.051;0.057;0.056;0.046;0.057;0.072;0.071;0.047;0.052;0.086;0.092;0.083;0.076;0.061;0.053;0.069;0.058;0.064;0.07;0.052;0.105;0.086;0.19;0.113;0.11 -0.736;-0.518;-0.539;-0.743;-0.676;-0.424;-0.683;-0.871;-0.621;-0.742;-0.961;-0.539;-0.04;-0.203;-0.103;-0.412;-0.925;-0.741;-1.343;-0.876;-1.121;-0.429;-0.582;-0.807;-0.392;-0.468;-0.711;-0.341;-0.438;0.571;0.053;-0.181;0.091;-0.115;-0.581;-0.804;-0.455;-0.201;-0.645;-0.962;-0.518;-0.653;-1.121;-0.726;-0.279;-0.244;-0.865;-0.88;0.0;0.222;-0.1;-0.225;-0.644;-0.849;-0.656;-0.695;-0.553;-0.741;-0.95;nan;nan;nan;nan;nan 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5UUN_A:ASN.22-.;5UUN_A:GLY.23-.;5UUN_A:GLY.24-.;5UUN_A:ALA.25-.;5UUN_A:PHE.26-.;5UUN_A:ALA.27-.;5UUN_A:SER.28-.;5UUN_A:VAL.29-.;5UUN_A:ASN.30-.;5UUN_A:ARG.31-.;5UUN_A:LEU.54-.;5UUN_A:GLY.55-.;5UUN_A:THR.56-.;5UUN_A:PRO.57-.;5UUN_A:ASN.58-.;5UUN_A:GLY.59-.;5UUN_A:LYS.61-.;5UUN_A:ILE.86-.;5UUN_A:PHE.87-.;5UUN_A:GLN.91-.;5UUN_A:PHE.92-.;5UUN_A:ASN.102-.;5UUN_A:SER.103-.;5UUN_A:LYS.104-.;5UUN_A:ILE.105-.;5UUN_A:PRO.106-.;5UUN_A:GLU.121-.;5UUN_A:SER.122-.;5UUN_A:GLN.154-.;5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:SER.157-.;5UUN_A:ALA.158-.;5UUN_A:PRO.159-.;5UUN_A:PHE.160-.;5UUN_A:ILE.161-.;5UUN_A:GLY.162-.;5UUN_A:GLY.163-.;5UUN_A:GLY.164-.;5UUN_A:PHE.165-.;5UUN_A:GLY.166-.;5UUN_A:HIS.167-.;5UUN_A:PHE.168-.;5UUN_A:TYR.171-.;5UUN_A:THR.218-.;5UUN_A:TRP.219-.;5UUN_A:ALA.228-.;5UUN_A:TYR.229-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:PRO.159-.;5UUN_B:PHE.160-.;5UUN_B:TYR.178-.;5UUN_B:ARG.182-.;5UUN_B:TYR.183-.;5UUN_B:MET.185-.;5UUN_B:GLU.186-.;5UUN_B:ARG.189-.;5UUN_C:GSH..-A;5UUN_H:ACT..-.;5UUN_J:ACT..-.;5UUN_K:ACT..-.;5UUN_M:ACT..-. 35.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 35.0 False 11.4;11.55;12.46;12.68;12.75;11.44;11.24;10.53;10.28;10.26;10.46;10.77;11.65;12.34;14.85;10.8;11.28;11.61;11.88;12.12;13.7;13.7;13.88;13.75;13.75;13.52;13.52;12.33;12.58;14.83;14.83;17.85;12.98;13.56;13.56 11.399999618530273;11.550000190734863;12.460000038146973;12.680000305175781;12.75;11.4399995803833;11.239999771118164;10.529999732971191;10.279999732971191;10.260000228881836;10.460000038146973;10.769999504089355;11.65000057220459;12.34000015258789;14.850000381469727;10.800000190734863;11.279999732971191;11.610000610351562;11.880000114440918;12.120000839233398;13.699999809265137;13.699999809265137;13.880000114440918;13.75;13.75;13.520000457763672;13.520000457763672;12.329999923706055;12.579999923706055;14.829999923706055;14.829999923706055;17.849998474121094;12.979999542236328;13.5600004196167;13.5600004196167 13.735000133514404;13.779999732971191;13.84000015258789;13.860000133514404;13.779999732971191;14.239999771118164;14.829999923706055;14.21500015258789;14.03000020980835;14.21500015258789;14.050000190734863;13.62000036239624;13.539999961853027;14.100000381469727;14.220000267028809;13.244999885559082;12.90999984741211;12.34000015258789;12.220000267028809;12.470000267028809;13.670000553131104;13.75;13.75;14.505000114440918;14.264999866485596;14.474999904632568;14.9399995803833;14.21500015258789;13.760000228881836;13.600000381469727;14.210000038146973;14.850000381469727;13.204999923706055;12.845000267028809;12.84000015258789 False 35.0 20.0 0.0 0.6857006549835205 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_D 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.C_1.D_1.H_1.J_1.K_1.M 5uun 1 artifact 119 42 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.H;1.J;1.K;1.M B;B;B;B;B;B 2;2;3;3;3;3 5uun__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 69.32755;45.5673;29.43315 S[C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C]S[H])[N]C(=O)[C][C][C]([N])C(=O)O[H] 292.9742558160001 -2.27976 3.0 7.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 8 36 14 1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_162_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.BA;1.C;1.M;1.CA B;B;B;A 4;2;3;4 1.A_58_48;1.A_30_20;1.A_162_152;1.A_219_209;1.A_104_94;1.A_167_157;1.A_26_16;1.B_182_174 1.A_23_13;1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_104_94;1.A_105_95;1.A_122_112;1.A_154_144;1.A_155_145;1.A_157_147;1.A_158_148;1.A_159_149;1.A_160_150;1.A_161_151;1.A_162_152;1.A_163_153;1.A_164_154;1.A_167_157;1.A_171_161;1.A_219_209;1.A_229_219;1.B_156_148;1.B_159_151;1.B_160_152;1.B_182_174;1.B_186_178;1.B_189_181 14.0 1.84 18.0 1.17 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.02', '4.26'] ['1.44', '1.42'] ['CB2,CA2,N2', 'O32,C3,CA3'] ['34', '303'] ['111.28', '112.74'] ['1.43', '3.47'] ['0.48', '0.42'] ['-2.02', '2.41'] ['108.41', '121.11'] Some GSH -1964867 159 5UUN__N__GSH__B 0.99 0.081 10.57 1.0 40.0 1.0 A 301.0 N 2.0 . B False 0.074;0.077;0.078;0.078;0.08;0.105;0.084;0.079;0.086;0.081;0.063;0.052;0.058;0.045;0.059;0.058;0.079;0.052;0.053;0.093;0.053;0.066;0.078;0.075;0.063;0.069;0.07;0.085;0.061;0.073;0.067;0.049;0.062;0.058;0.093;0.047;0.044;0.056;0.052;0.051;0.042;0.058;0.066;0.054;0.074;0.078;0.066;0.063;0.057;0.077;0.065;0.072;0.064;0.058;0.068;0.091;0.088;0.086;0.092;0.083;0.084;0.076;0.067;0.061;0.089;0.091;0.072;0.043;0.083;0.08 -0.281;-0.358;-0.105;0.0;-0.438;0.571;0.053;-0.181;0.091;-0.115;-0.581;-0.95;-0.927;-1.071;-0.901;-0.74;-0.181;-1.021;-0.755;-0.24;-0.849;-0.442;-0.328;-0.137;-0.493;-0.38;-0.429;0.074;-0.771;-0.791;-0.375;-1.247;-0.975;-0.962;0.371;-1.098;-0.793;-0.73;-0.928;-0.962;-1.248;-0.659;-0.506;-0.683;-0.774;-0.329;-0.446;-0.473;-0.771;-0.633;-0.462;-0.201;-0.449;-0.962;-0.63;0.063;-0.298;0.0;0.222;-0.1;0.042;-0.225;-0.307;-0.433;0.164;0.174;-0.209;-1.157;nan;nan 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60.0 0.0 3.0 0.0 0.0 False False N . 2.0 35.0 20.0 34.0 False 11.92;12.56;11.79;9.56;10.07;5.09;12.28;8.05;12.03;19.38;14.47;5.59;11.89;9.52;8.06;18.74;10.04;12.5;14.45;10.75;14.33;14.33;15.09;6.13;6.13;14.75;14.75;23.28;17.39;11.45;11.45;22.52;12.08;12.08 7.37000036239624;4.37000036239624;8.890000343322754;10.229999542236328;10.5600004196167;16.149999618530273;7.860000133514404;11.760000228881836;6.980000019073486;4.639999866485596;6.779999732971191;17.5;7.75;11.680000305175781;14.949999809265137;6.639999866485596;10.710000038146973;9.220000267028809;8.199999809265137;11.0;8.860000610351562;8.860000610351562;5.269999980926514;19.399999618530273;19.399999618530273;9.449999809265137;9.449999809265137;5.590000152587891;8.160000801086426;14.039999961853027;14.039999961853027;17.959999084472656;8.0;12.869999885559082;12.869999885559082 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;. 7;9;12;15;10;8;5;7;6;8;12;12;10;12;9;12;7;8;9;12;13;7;9;5;8;8;9;5;10;10;6;9;10;9;12;10;5;9;10;12;12;9;9;7;10;9;8;6;12;10;7;5;6;9;9;9;10;8;5;7;6;8;5;5;6;8;15;13;20;4 6;8;11;14;9;7;4;6;5;7;11;11;9;11;8;11;6;7;8;11;12;6;8;4;7;7;8;4;9;9;5;8;9;8;11;9;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;4;5;8;8;8;9;7;4;6;5;7;4;4;5;7;14;12;20;4 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5UUN_A:SER.149-.;5UUN_A:LEU.151-.;5UUN_A:PHE.152-.;5UUN_A:TRP.153-.;5UUN_A:GLN.154-.;5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:SER.157-.;5UUN_A:ALA.158-.;5UUN_A:PRO.159-.;5UUN_A:PHE.160-.;5UUN_A:ARG.182-.;5UUN_A:GLU.186-.;5UUN_A:ARG.189-.;5UUN_A:LEU.190-.;5UUN_B:PHE.26-A;5UUN_B:SER.28-A;5UUN_B:VAL.29-.;5UUN_B:ASN.30-.;5UUN_B:ARG.31-.;5UUN_B:TYR.52-.;5UUN_B:SER.53-.;5UUN_B:LEU.54-.;5UUN_B:GLY.55-.;5UUN_B:THR.56-.;5UUN_B:PRO.57-.;5UUN_B:ASN.58-.;5UUN_B:GLY.59-.;5UUN_B:GLN.60-.;5UUN_B:LYS.61-.;5UUN_B:ALA.62-.;5UUN_B:ILE.84-.;5UUN_B:LYS.85-.;5UUN_B:ILE.86-.;5UUN_B:PHE.87-.;5UUN_B:GLU.88-.;5UUN_B:GLY.89-.;5UUN_B:ASP.90-.;5UUN_B:GLN.91-.;5UUN_B:PHE.92-.;5UUN_B:PHE.96-.;5UUN_B:ASN.100-.;5UUN_B:ASN.102-.;5UUN_B:SER.103-.;5UUN_B:LYS.104-.;5UUN_B:ILE.105-.;5UUN_B:PRO.106-.;5UUN_B:ALA.107-.;5UUN_B:PHE.120-.;5UUN_B:GLU.121-.;5UUN_B:SER.122-.;5UUN_B:GLY.123-.;5UUN_B:ALA.124-.;5UUN_B:ILE.125-.;5UUN_B:LEU.126-.;5UUN_B:LEU.151-.;5UUN_B:GLN.154-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:ALA.158-.;5UUN_B:PRO.159-.;5UUN_B:GLY.162-.;5UUN_B:GLY.163-.;5UUN_B:ALA.215-.;5UUN_B:THR.218-.;5UUN_B:TRP.219-.;5UUN_B:TYR.229-.;5UUN_O:GSH..-A;5UUN_V:ACT..-. 61.0 0.0 3.0 0.0 0.0 False False N . 2.0 35.0 20.0 35.0 False 7.37;4.37;8.89;10.23;10.56;16.15;7.86;11.76;6.98;4.64;6.78;17.5;7.75;11.68;14.95;6.64;10.71;9.22;8.2;11.0;8.86;8.86;5.27;19.4;19.4;9.45;9.45;5.59;8.16;14.04;14.04;17.96;8.0;12.87;12.87 7.37000036239624;4.37000036239624;8.890000343322754;10.229999542236328;10.5600004196167;16.149999618530273;7.860000133514404;11.760000228881836;6.980000019073486;4.639999866485596;6.779999732971191;17.5;7.75;11.680000305175781;14.949999809265137;6.639999866485596;10.710000038146973;9.220000267028809;8.199999809265137;11.0;8.860000610351562;8.860000610351562;5.269999980926514;19.399999618530273;19.399999618530273;9.449999809265137;9.449999809265137;5.590000152587891;8.160000801086426;14.039999961853027;14.039999961853027;17.959999084472656;8.0;12.869999885559082;12.869999885559082 11.289999961853027;11.394999980926514;11.390000343322754;11.449999332427979;11.264999866485596;11.520000457763672;11.640000343322754;11.799999713897705;12.34000015258789;12.069999694824219;12.660000801086426;12.710000038146973;12.660000801086426;12.449999809265137;12.079999923706055;13.3100004196167;13.320000648498535;13.279999732971191;13.320000648498535;13.289999961853027;11.394999980926514;11.165000438690186;11.264999866485596;11.75;11.660000801086426;11.539999961853027;11.670000553131104;12.0;12.795000076293945;12.190000534057617;12.699999809265137;11.84499979019165;13.330000400543213;13.275000095367432;13.40999984741211 False 35.0 20.0 0.0 0.7600183486938477 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_N 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.N_1.O 5uun 1 artifact 71 37 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.N;1.O A;A 2;2 5uun__1__1.N 1 N GSH SMALLMOLECULE cofactor 11 71.32435000000001;55.75630000000001;12.346949999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 10 36 19 1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_121_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_121_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_122_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_104_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_123_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_123_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_61_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_154_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_156_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.BA;1.O;1.CA B;A;A 4;2;4 1.B_105_97;1.B_104_96;1.B_121_113;1.B_122_114;1.B_61_53;1.B_123_115;1.B_154_146;1.B_91_83;1.B_58_50;1.A_156_146 1.A_152_142;1.A_153_143;1.A_156_146;1.A_157_147;1.A_160_150;1.B_26_18;1.B_29_21;1.B_30_22;1.B_54_46;1.B_56_48;1.B_57_49;1.B_58_50;1.B_59_51;1.B_61_53;1.B_84_76;1.B_86_78;1.B_87_79;1.B_89_81;1.B_91_83;1.B_92_84;1.B_96_88;1.B_100_92;1.B_102_94;1.B_103_95;1.B_104_96;1.B_105_97;1.B_106_98;1.B_121_113;1.B_122_114;1.B_123_115;1.B_125_117;1.B_154_146;1.B_155_147;1.B_158_150;1.B_159_151;1.B_219_211 15.0 1.8 18.0 1.63 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['24.19'] ['18.57'] ['3.29'] ['2.56'] ['-43.20'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.83', '3.94'] ['1.44', '1.42'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['29', '471', '3515', '366', '34', '303'] ['113.84', '115.83', '120.45', '116.54', '114.19', '112.74'] ['2.33', '1.73', '2.10', '2.02', '1.12', '3.47'] ['2.66', '0.03', '0.01', '0.02', '1.32', '0.19'] ['-2.90', '-2.26', '2.48', '-2.26', '-3.93', '2.12'] ['107.08', '111.92', '125.68', '111.98', '109.77', '120.10'] Pass GSH -1964869 161 5UUN__O__GSH__B 0.989 0.083 13.51 1.0 40.0 1.0 A 302.0 O 2.0 . 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5UUN_A:VAL.155-.;5UUN_A:GLY.156-.;5UUN_A:SER.157-.;5UUN_A:PRO.159-.;5UUN_A:PHE.160-.;5UUN_A:TYR.178-.;5UUN_A:ARG.182-.;5UUN_A:TYR.183-.;5UUN_A:MET.185-.;5UUN_A:GLU.186-.;5UUN_A:ARG.189-.;5UUN_B:ASN.22-.;5UUN_B:GLY.23-.;5UUN_B:GLY.24-.;5UUN_B:ALA.25-B;5UUN_B:PHE.26-B;5UUN_B:ALA.27-.;5UUN_B:SER.28-B;5UUN_B:VAL.29-.;5UUN_B:ASN.30-.;5UUN_B:ARG.31-.;5UUN_B:LEU.54-.;5UUN_B:GLY.55-.;5UUN_B:THR.56-.;5UUN_B:PRO.57-.;5UUN_B:ASN.58-.;5UUN_B:GLY.59-.;5UUN_B:GLN.60-.;5UUN_B:LYS.61-.;5UUN_B:ILE.86-.;5UUN_B:PHE.87-.;5UUN_B:GLN.91-.;5UUN_B:PHE.92-.;5UUN_B:ASN.102-.;5UUN_B:SER.103-.;5UUN_B:LYS.104-.;5UUN_B:ILE.105-.;5UUN_B:PRO.106-.;5UUN_B:GLU.121-.;5UUN_B:SER.122-.;5UUN_B:GLN.154-.;5UUN_B:VAL.155-.;5UUN_B:GLY.156-.;5UUN_B:SER.157-.;5UUN_B:ALA.158-.;5UUN_B:PRO.159-.;5UUN_B:PHE.160-.;5UUN_B:ILE.161-.;5UUN_B:GLY.162-.;5UUN_B:GLY.163-.;5UUN_B:GLY.164-.;5UUN_B:PHE.165-.;5UUN_B:GLY.166-.;5UUN_B:HIS.167-.;5UUN_B:PHE.168-.;5UUN_B:TYR.171-.;5UUN_B:THR.218-.;5UUN_B:TRP.219-.;5UUN_B:ASN.222-.;5UUN_B:ILE.223-.;5UUN_B:ALA.228-.;5UUN_B:TYR.229-.;5UUN_N:GSH..-B;5UUN_V:ACT..-. 65.0 0.0 4.0 0.0 0.0 False False O . 2.0 35.0 20.0 34.0 False 10.85;19.05;12.13;10.88;12.0;19.54;23.69;26.19;12.42;5.13;5.58;7.9;12.8;6.41;10.3;18.97;15.7;23.04;19.34;23.05;13.05;13.05;22.88;23.47;23.47;28.45;28.45;6.18;6.71;7.72;7.72;22.79;18.86;18.86 14.130000114440918;7.099999904632568;12.160000801086426;12.710000038146973;10.920000076293945;8.75;6.490000247955322;3.879999876022339;9.960000038146973;31.6200008392334;26.0;15.510000228881836;9.3100004196167;26.270000457763672;19.979999542236328;5.610000133514404;6.820000171661377;5.090000152587891;6.490000247955322;5.690000057220459;16.979999542236328;16.979999542236328;8.550000190734863;10.520000457763672;10.520000457763672;7.810000419616699;7.810000419616699;37.970001220703125;31.220001220703125;31.549999237060547;31.549999237060547;24.0;6.75;8.199999809265137;8.199999809265137 13.279999732971191;13.46500015258789;13.84000015258789;13.84000015258789;13.670000076293945;14.580000400543213;14.8100004196167;14.039999961853027;13.600000381469727;13.949999809265137;13.260000228881836;12.964999675750732;12.960000038146973;13.360000610351562;13.670000076293945;12.90999984741211;12.625;12.175000190734863;12.050000190734863;11.949999809265137;13.184999942779541;13.100000381469727;13.40999984741211;14.165000438690186;14.84000015258789;14.84000015258789;14.670000076293945;14.170000076293945;12.994999885559082;12.900000095367432;13.15000057220459;13.670000076293945;12.860000610351562;12.800000190734863;12.550000190734863 False 34.0 20.0 0.0 0.7396557331085205 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_O 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.N_1.O 5uun 1 artifact 71 37 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.N;1.O A;A 2;2 5uun__1__1.O 1 O GSH SMALLMOLECULE cofactor 11 73.62065000000001;51.3346;12.744850000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 8 35 18 1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_26_type:hydrophobic_contacts;1.B_26_type:hydrophobic_contacts;1.B_104_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.N;1.BA;1.CA A;B;A 2;4;4 1.B_26_18;1.B_229_221;1.B_30_22;1.B_104_96;1.B_219_211;1.B_167_159;1.B_58_50;1.A_182_172 1.A_156_146;1.A_160_150;1.A_182_172;1.A_186_176;1.A_189_179;1.B_23_15;1.B_26_18;1.B_29_21;1.B_30_22;1.B_54_46;1.B_56_48;1.B_57_49;1.B_58_50;1.B_61_53;1.B_86_78;1.B_87_79;1.B_91_83;1.B_104_96;1.B_105_97;1.B_122_114;1.B_154_146;1.B_155_147;1.B_157_149;1.B_158_150;1.B_159_151;1.B_160_152;1.B_161_153;1.B_162_154;1.B_163_155;1.B_164_156;1.B_166_158;1.B_167_159;1.B_171_163;1.B_219_211;1.B_229_221 14.0 2.23 18.0 1.05 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.73'] ['40.58'] ['4.12'] ['4.31'] ['161.09'] ['CG1,CD1', 'CD1,N2', 'C2,N3'] ['2693', '1901', '1637'] ['1.51', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00'] ['2.18', '6.02', '5.65'] ['1.55', '1.46', '1.45'] ['O12,C1,CA1', 'O32,C3,CA3'] ['639', '303'] ['113.38', '112.74'] ['3.41', '3.47'] ['0.05', '0.11'] ['2.10', '2.03'] ['120.54', '119.80'] Pass GSH -1964870 162 5UUN__O__GSH__A 0.989 0.083 13.51 1.0 40.0 1.0 A 302.0 O 2.0 . A True 0.105;0.084;0.079;0.081;0.063;0.05;0.052;0.057;0.059;0.058;0.045;0.055;0.127;0.058;0.082;0.058;0.067;0.079;0.052;0.053;0.093;0.078;0.075;0.063;0.069;0.07;0.085;0.061;0.073;0.058;0.093;0.052;0.051;0.066;0.054;0.074;0.078;0.066;0.077;0.065;0.088;0.086;0.092;0.083;0.084;0.076;0.061;0.087;0.067;0.061;0.055;0.05;0.061;0.062;0.052;0.06;0.091;0.072;0.058;0.054;0.055;0.043;0.081;0.08 0.571;0.053;-0.181;-0.115;-0.581;-0.942;-0.95;-0.726;-0.66;-0.927;-1.071;-0.716;0.962;-0.497;-0.007;-0.74;-0.375;-0.181;-1.021;-0.755;-0.24;-0.328;-0.137;-0.493;-0.38;-0.429;0.074;-0.771;-0.791;-0.962;0.371;-0.928;-0.962;-0.506;-0.683;-0.774;-0.329;-0.446;-0.633;-0.462;-0.298;0.0;0.222;-0.1;0.042;-0.225;-0.644;-0.044;-0.307;-0.433;-0.56;-0.994;-0.433;-0.535;-0.93;-0.634;0.174;-0.209;-0.659;-1.089;-0.669;-1.157;nan;nan 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 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66.0 0.0 4.0 0.0 0.0 False False O . 2.0 35.0 20.0 35.0 False 14.13;7.1;12.16;12.71;10.92;8.75;6.49;3.88;9.96;31.62;26.0;15.51;9.31;26.27;19.98;5.61;6.82;5.09;6.49;5.69;16.98;16.98;8.55;10.52;10.52;7.81;7.81;37.97;31.22;31.55;31.55;24.0;6.75;8.2;8.2 14.130000114440918;7.099999904632568;12.160000801086426;12.710000038146973;10.920000076293945;8.75;6.490000247955322;3.879999876022339;9.960000038146973;31.6200008392334;26.0;15.510000228881836;9.3100004196167;26.270000457763672;19.979999542236328;5.610000133514404;6.820000171661377;5.090000152587891;6.490000247955322;5.690000057220459;16.979999542236328;16.979999542236328;8.550000190734863;10.520000457763672;10.520000457763672;7.810000419616699;7.810000419616699;37.970001220703125;31.220001220703125;31.549999237060547;31.549999237060547;24.0;6.75;8.199999809265137;8.199999809265137 13.279999732971191;13.46500015258789;13.84000015258789;13.84000015258789;13.670000076293945;14.580000400543213;14.8100004196167;14.039999961853027;13.600000381469727;13.949999809265137;13.260000228881836;12.964999675750732;12.960000038146973;13.360000610351562;13.670000076293945;12.90999984741211;12.625;12.175000190734863;12.050000190734863;11.949999809265137;13.184999942779541;13.100000381469727;13.40999984741211;14.165000438690186;14.84000015258789;14.84000015258789;14.670000076293945;14.170000076293945;12.994999885559082;12.900000095367432;13.15000057220459;13.670000076293945;12.860000610351562;12.800000190734863;12.550000190734863 False 35.0 20.0 0.0 0.676584005355835 10.407743692398071 1.45 0.1357 0.1165 5.67 0.53 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 96.49 1.23 10481.0 1.3083860603291289 19.71408016574373 15.774999618530272 1.45 1.45 8.82 5UUN True 0.0191999999999999 False True 5UUN_GSH_O 5uun 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 1.45 5uun__1__1.A_1.B__1.N_1.O 5uun 1 artifact 71 37 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.N;1.O A;A 2;2 5uun__1__1.O 1 O GSH SMALLMOLECULE cofactor 11 73.62065000000001;51.3346;12.744850000000001 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:O:SG2;GSH:N:SG2;GSH:D:SG2 False True True 8 35 18 1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_26_type:hydrophobic_contacts;1.B_26_type:hydrophobic_contacts;1.B_104_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:N3__protisdon:True;1.B_104_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.B_229_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.N;1.BA;1.CA A;B;A 2;4;4 1.B_26_18;1.B_229_221;1.B_30_22;1.B_104_96;1.B_219_211;1.B_167_159;1.B_58_50;1.A_182_172 1.A_156_146;1.A_160_150;1.A_182_172;1.A_186_176;1.A_189_179;1.B_23_15;1.B_26_18;1.B_29_21;1.B_30_22;1.B_54_46;1.B_56_48;1.B_57_49;1.B_58_50;1.B_61_53;1.B_86_78;1.B_87_79;1.B_91_83;1.B_104_96;1.B_105_97;1.B_122_114;1.B_154_146;1.B_155_147;1.B_157_149;1.B_158_150;1.B_159_151;1.B_160_152;1.B_161_153;1.B_162_154;1.B_163_155;1.B_164_156;1.B_166_158;1.B_167_159;1.B_171_163;1.B_219_211;1.B_229_221 15.0 2.15 18.0 1.5 23.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['6.01', '5.22'] ['1.46', '1.45'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['1.71', '1.96'] ['-2.88', '-4.50'] ['107.18', '109.14'] Pass GSH -1964914 206 5UUO__C__GSH__B 0.978 0.062 13.85 1.0 40.0 1.0 B 301.0 C 2.0 . B False 0.06;0.082;0.055;0.056;0.062;0.057;0.047;0.041;0.043;0.056;0.056;0.047;0.041;0.065;0.065;0.066;0.085;0.046;0.053;0.057;0.042;0.05;0.066;0.053;0.067;0.085;0.071;0.066;0.073;0.075;0.094;0.093;0.087;0.068;0.088;0.088;0.096;0.104;0.101;0.07;0.059;0.077;0.064;0.045;0.04;0.031;0.065;0.07;0.069;0.047;0.102;0.078;0.065;0.086;0.073;0.066;0.052;0.057;0.065;0.058;0.046;0.044;0.063;0.063;0.055;0.08;0.056;0.11;0.121 -0.433;0.172;-0.559;-0.739;-0.316;-0.45;-1.066;-0.717;-0.828;-0.508;-0.539;-0.58;-0.961;-0.767;-0.207;-0.455;-0.411;-1.182;-0.674;-0.811;-0.694;-0.696;-0.5;-0.674;-0.192;0.051;-0.234;-0.262;-0.625;-0.127;0.394;0.546;0.495;-0.628;0.199;0.349;0.626;0.927;0.716;-0.307;-0.629;0.007;-0.195;-0.745;-0.888;-0.943;-0.172;-0.073;-0.131;-0.83;1.073;-0.01;-0.472;0.46;0.129;-0.5;-0.821;-0.354;-0.282;-0.395;-0.746;-0.983;-0.604;-0.711;-0.759;0.023;nan;nan;nan 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34.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 34.0 False 11.7;18.36;12.39;11.63;12.52;14.64;17.44;13.21;12.85;12.69;15.33;10.02;17.68;13.03;15.09;13.74;14.7;11.6;13.93;13.07;14.04;14.04;22.03;17.57;17.57;20.92;20.92;15.22;18.39;15.64;15.64;16.49;17.64;17.64 13.660000801086426;9.320000648498535;14.800000190734863;14.620000839233398;13.420000076293945;11.630000114440918;11.0;13.5600004196167;11.90999984741211;13.110000610351562;11.710000038146973;17.240001678466797;12.449999809265137;13.84000015258789;14.769999504089355;14.300000190734863;15.600000381469727;17.3799991607666;15.579999923706055;17.989999771118164;16.399999618530273;16.399999618530273;11.180000305175781;13.960000038146973;13.960000038146973;13.199999809265137;13.199999809265137;15.739999771118164;14.050000190734863;16.610000610351562;16.610000610351562;17.720001220703125;17.15999984741211;18.720001220703125;18.720001220703125 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1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.CA;1.D B;B 5;2 1.A_58_48;1.A_61_51;1.A_123_113;1.A_121_111;1.A_104_94;1.A_122_112;1.A_91_81;1.A_105_95;1.B_156_147 1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_59_49;1.A_61_51;1.A_84_74;1.A_86_76;1.A_91_81;1.A_92_82;1.A_96_86;1.A_100_90;1.A_102_92;1.A_103_93;1.A_104_94;1.A_105_95;1.A_106_96;1.A_120_110;1.A_121_111;1.A_122_112;1.A_123_113;1.A_125_115;1.A_154_144;1.A_155_145;1.A_158_148;1.A_159_149;1.A_219_209;1.B_152_143;1.B_153_144;1.B_156_147;1.B_157_148;1.B_160_151 14.0 2.33 12.0 1.39 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.61', '4.50'] 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;. 12;8;9;12;13;7;9;5;8;8;9;5;10;10;6;9;10;9;12;10;5;9;10;12;12;9;9;7;10;9;8;6;12;10;7;5;6;9;9;9;10;8;5;6;8;5;5;6;8;15;13;7;9;12;15;10;8;5;7;6;8;12;12;10;12;9;20;4;4 11;7;8;11;12;6;8;4;7;7;8;4;9;9;5;8;9;8;11;9;4;8;9;11;11;8;8;6;9;8;7;5;11;9;6;4;5;8;8;8;9;7;4;5;7;4;4;5;7;14;12;6;8;11;14;9;7;4;6;5;7;11;11;9;11;8;20;4;4 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] 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5UUO_A:PHE.26-.;5UUO_A:VAL.29-.;5UUO_A:ASN.30-.;5UUO_A:ARG.31-.;5UUO_A:TYR.52-.;5UUO_A:SER.53-.;5UUO_A:LEU.54-.;5UUO_A:GLY.55-.;5UUO_A:THR.56-.;5UUO_A:PRO.57-.;5UUO_A:ASN.58-.;5UUO_A:GLY.59-.;5UUO_A:GLN.60-.;5UUO_A:LYS.61-.;5UUO_A:ALA.62-.;5UUO_A:ILE.84-.;5UUO_A:LYS.85-.;5UUO_A:ILE.86-.;5UUO_A:PHE.87-.;5UUO_A:GLU.88-.;5UUO_A:GLY.89-.;5UUO_A:ASP.90-.;5UUO_A:GLN.91-.;5UUO_A:PHE.92-.;5UUO_A:PHE.96-.;5UUO_A:ASN.100-.;5UUO_A:ASN.102-.;5UUO_A:SER.103-.;5UUO_A:LYS.104-.;5UUO_A:ILE.105-.;5UUO_A:PRO.106-.;5UUO_A:ALA.107-.;5UUO_A:PHE.120-.;5UUO_A:GLU.121-.;5UUO_A:SER.122-.;5UUO_A:GLY.123-.;5UUO_A:ALA.124-.;5UUO_A:ILE.125-.;5UUO_A:LEU.126-.;5UUO_A:LEU.151-.;5UUO_A:GLN.154-.;5UUO_A:VAL.155-.;5UUO_A:GLY.156-.;5UUO_A:ALA.158-.;5UUO_A:PRO.159-.;5UUO_A:GLY.162-.;5UUO_A:GLY.163-.;5UUO_A:ALA.215-.;5UUO_A:THR.218-.;5UUO_A:TRP.219-.;5UUO_A:TYR.229-.;5UUO_B:SER.149-.;5UUO_B:LEU.151-.;5UUO_B:PHE.152-.;5UUO_B:TRP.153-.;5UUO_B:GLN.154-.;5UUO_B:VAL.155-.;5UUO_B:GLY.156-.;5UUO_B:SER.157-.;5UUO_B:ALA.158-.;5UUO_B:PRO.159-.;5UUO_B:PHE.160-.;5UUO_B:ARG.182-.;5UUO_B:GLU.186-.;5UUO_B:ARG.189-.;5UUO_B:LEU.190-.;5UUO_D:GSH..-A;5UUO_H:EDO..-.;5UUO_O:EDO..-. 35.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 35.0 False 13.66;9.32;14.8;14.62;13.42;11.63;11.0;13.56;11.91;13.11;11.71;17.24;12.45;13.84;14.77;14.3;15.6;17.38;15.58;17.99;16.4;16.4;11.18;13.96;13.96;13.2;13.2;15.74;14.05;16.61;16.61;17.72;17.16;18.72;18.72 13.660000801086426;9.320000648498535;14.800000190734863;14.620000839233398;13.420000076293945;11.630000114440918;11.0;13.5600004196167;11.90999984741211;13.110000610351562;11.710000038146973;17.240001678466797;12.449999809265137;13.84000015258789;14.769999504089355;14.300000190734863;15.600000381469727;17.3799991607666;15.579999923706055;17.989999771118164;16.399999618530273;16.399999618530273;11.180000305175781;13.960000038146973;13.960000038146973;13.199999809265137;13.199999809265137;15.739999771118164;14.050000190734863;16.610000610351562;16.610000610351562;17.720001220703125;17.15999984741211;18.720001220703125;18.720001220703125 14.699999809265137;14.920000076293945;14.944999694824219;14.800000190734863;15.380000114440918;15.40999984741211;15.850000381469727;16.44499969482422;16.610000610351562;16.770000457763672;17.18000030517578;17.359999656677246;17.1200008392334;17.18000030517578;17.105000495910645;17.7450008392334;17.690000534057617;17.374999046325684;17.53499984741211;17.90499973297119;14.800000190734863;14.5;14.90500020980835;15.59000015258789;15.4399995803833;16.009999752044678;15.850000381469727;16.520000457763672;17.280000686645508;17.15000057220459;17.61500072479248;17.125000953674316;17.90499973297119;17.369998931884766;17.90499973297119 False 35.0 20.0 0.0 0.7746365070343018 10.739122867584229 1.25 0.13 0.13 1.99 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 1.93 10319.0 0.9665864630335056 23.528571640676063 19.62500095367432 1.25 1.25 1.96 5UUO True 0.0 False True 5UUO_GSH_C 5uuo 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.25 5uuo__1__1.A_1.B__1.C_1.D_1.O 5uuo 1 artifact 87 33 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.O B;B;B 2;2;4 5uuo__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 64.90625;45.825100000000006;29.801949999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:R:SG2;GSH:D:SG2;GSH:Q:SG2 False True True 9 35 17 1.A_105_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_105_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_121_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_121_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_121_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_122_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_122_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:N3+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_104_type:hydrophobic_contacts;1.A_104_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_91_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_123_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_61_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_61_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_156_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.CA;1.D B;B 5;2 1.A_58_48;1.A_61_51;1.A_123_113;1.A_121_111;1.A_104_94;1.A_122_112;1.A_91_81;1.A_105_95;1.B_156_147 1.A_26_16;1.A_29_19;1.A_30_20;1.A_54_44;1.A_56_46;1.A_57_47;1.A_58_48;1.A_59_49;1.A_61_51;1.A_84_74;1.A_86_76;1.A_91_81;1.A_92_82;1.A_96_86;1.A_100_90;1.A_102_92;1.A_103_93;1.A_104_94;1.A_105_95;1.A_106_96;1.A_120_110;1.A_121_111;1.A_122_112;1.A_123_113;1.A_125_115;1.A_154_144;1.A_155_145;1.A_158_148;1.A_159_149;1.A_219_209;1.B_152_143;1.B_153_144;1.B_156_147;1.B_157_148;1.B_160_151 15.0 2.03 12.0 1.43 15.0 ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['4.33', '-2.09', '4.28'] ['1.43', '1.19', '1.43'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['471', '34', '302'] ['115.83', '114.19', '122.34'] ['1.73', '1.12', '1.44'] ['0.03', '0.76', '0.06'] ['-2.59', '-2.09', '-2.52'] ['111.34', '111.85', '118.71'] Pass GSH -1964916 208 5UUO__D__GSH__B 0.964 0.056 15.89 1.0 40.0 1.0 B 302.0 D 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;. 9;5;5;6;12;6;7;8;9;12;9;5;8;8;9;5;10;9;12;10;12;9;7;10;9;8;10;7;10;8;5;7;6;8;12;9;5;5;5;12;5;11;13;8;15;9;9;6;13;8;5;7;8;12;13;12;13;9;10;12;20;4;4 8;4;4;5;11;5;6;7;8;11;8;4;7;7;8;4;9;8;11;9;11;8;6;9;8;7;9;6;9;7;4;6;5;7;11;8;4;4;4;11;4;10;12;7;14;8;8;5;12;7;4;6;7;11;12;11;12;8;9;11;20;4;4 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5UUO_A:ASN.22-.;5UUO_A:GLY.23-.;5UUO_A:GLY.24-.;5UUO_A:ALA.25-.;5UUO_A:PHE.26-.;5UUO_A:ALA.27-.;5UUO_A:SER.28-.;5UUO_A:VAL.29-.;5UUO_A:ASN.30-.;5UUO_A:ARG.31-.;5UUO_A:LEU.54-.;5UUO_A:GLY.55-.;5UUO_A:THR.56-.;5UUO_A:PRO.57-.;5UUO_A:ASN.58-.;5UUO_A:GLY.59-.;5UUO_A:LYS.61-.;5UUO_A:ILE.86-.;5UUO_A:PHE.87-.;5UUO_A:GLN.91-.;5UUO_A:PHE.92-.;5UUO_A:ASN.102-.;5UUO_A:SER.103-.;5UUO_A:LYS.104-.;5UUO_A:ILE.105-.;5UUO_A:PRO.106-.;5UUO_A:GLU.121-.;5UUO_A:SER.122-.;5UUO_A:GLN.154-.;5UUO_A:VAL.155-.;5UUO_A:GLY.156-.;5UUO_A:SER.157-.;5UUO_A:ALA.158-.;5UUO_A:PRO.159-.;5UUO_A:PHE.160-.;5UUO_A:ILE.161-.;5UUO_A:GLY.162-.;5UUO_A:GLY.163-.;5UUO_A:GLY.164-.;5UUO_A:PHE.165-.;5UUO_A:GLY.166-.;5UUO_A:HIS.167-.;5UUO_A:TYR.171-.;5UUO_A:THR.218-.;5UUO_A:TRP.219-.;5UUO_A:ASN.222-.;5UUO_A:ILE.223-.;5UUO_A:ALA.228-.;5UUO_A:TYR.229-.;5UUO_B:VAL.155-.;5UUO_B:GLY.156-.;5UUO_B:SER.157-.;5UUO_B:PRO.159-.;5UUO_B:PHE.160-.;5UUO_B:TYR.178-.;5UUO_B:ARG.182-.;5UUO_B:TYR.183-.;5UUO_B:MET.185-.;5UUO_B:GLU.186-.;5UUO_B:ARG.189-.;5UUO_C:GSH..-B;5UUO_H:EDO..-.;5UUO_O:EDO..-. 34.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 34.0 False 15.34;11.34;19.06;13.46;16.59;14.62;12.6;13.26;16.87;22.95;15.74;12.7;10.34;16.96;18.74;20.27;16.62;17.04;16.39;11.98;18.41;18.41;13.61;17.55;17.55;15.12;15.12;27.55;18.89;20.35;20.35;24.32;19.94;19.94 16.85999870300293;18.260000228881836;15.399999618530273;19.260000228881836;16.399999618530273;17.90999984741211;17.799999237060547;15.850000381469727;15.100000381469727;12.600000381469727;15.329999923706055;17.020000457763672;23.0;15.960000038146973;17.969999313354492;12.039999961853027;12.84000015258789;12.820000648498535;13.100000381469727;15.640000343322754;20.23000144958496;20.23000144958496;21.90999984741211;21.5;21.5;21.35999870300293;21.35999870300293;15.120000839233398;18.389999389648438;19.15999984741211;19.15999984741211;21.56999969482422;14.449999809265137;15.40999984741211;15.40999984741211 18.110000610351562;18.359999656677246;18.605000495910645;18.295000076293945;18.790000915527344;18.94999885559082;19.56999969482422;18.940000534057617;18.329999923706055;18.649999618530273;17.920000076293945;17.260001182556152;17.045000076293945;17.914999961853027;18.720001220703125;16.940000534057617;16.359999656677246;15.704999923706055;15.220000267028809;15.734999656677246;17.93000030517578;17.849998474121094;18.06999969482422;19.449999809265137;18.86500072479248;19.260000228881836;19.97000026702881;18.720001220703125;17.770000457763672;17.700000762939453;17.920000076293945;18.56999969482422;17.09000015258789;16.424999237060547;16.44999885559082 False 34.0 20.0 0.0 0.7687957286834717 10.739122867584229 1.25 0.13 0.13 1.99 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 1.93 10319.0 0.9665864630335056 23.528571640676063 19.62500095367432 1.25 1.25 1.96 5UUO True 0.0 False True 5UUO_GSH_D 5uuo 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.25 5uuo__1__1.A_1.B__1.C_1.D_1.O 5uuo 1 artifact 87 33 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.O B;B;B 2;2;4 5uuo__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 69.83545;45.07455;29.328300000000006 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:R:SG2;GSH:D:SG2;GSH:Q:SG2 False True True 7 34 13 1.A_30_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.A_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.O;1.CA B;B;B 2;4;5 1.A_58_48;1.A_30_20;1.A_219_209;1.A_104_94;1.A_167_157;1.A_26_16;1.B_182_173 1.A_23_13;1.A_26_16;1.A_29_19;1.A_30_20;1.A_56_46;1.A_57_47;1.A_58_48;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_104_94;1.A_105_95;1.A_122_112;1.A_154_144;1.A_155_145;1.A_157_147;1.A_158_148;1.A_159_149;1.A_160_150;1.A_161_151;1.A_162_152;1.A_163_153;1.A_164_154;1.A_167_157;1.A_171_161;1.A_219_209;1.A_229_219;1.B_156_147;1.B_160_151;1.B_182_173;1.B_186_177;1.B_189_180 14.0 2.52 12.0 1.49 15.0 ['C3,CA3,N3,C2'] ['348'] ['44.08'] ['20.32'] ['0.19'] ['4.60'] ['-147.39'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.95', '4.89'] ['1.46', '1.44'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['2.03', '0.84'] ['-3.10', '-3.51'] ['106.86', '110.25'] Pass GSH -1964917 209 5UUO__D__GSH__A 0.964 0.056 15.89 1.0 40.0 1.0 B 302.0 D 2.0 . A True 0.057;0.062;0.045;0.047;0.06;0.05;0.049;0.082;0.055;0.056;0.047;0.041;0.043;0.056;0.056;0.047;0.065;0.046;0.053;0.066;0.053;0.071;0.066;0.073;0.075;0.094;0.068;0.088;0.059;0.077;0.064;0.046;0.045;0.04;0.037;0.041;0.031;0.065;0.05;0.038;0.035;0.042;0.061;0.069;0.047;0.117;0.055;0.129;0.102;0.052;0.057;0.065;0.046;0.044;0.044;0.063;0.059;0.049;0.063;0.055;0.062;0.11;0.121 -0.518;-0.24;-0.626;-0.691;-0.433;-0.61;-0.617;0.172;-0.559;-0.739;-1.066;-0.717;-0.828;-0.508;-0.539;-0.58;-0.767;-1.182;-0.674;-0.5;-0.674;-0.234;-0.262;-0.625;-0.127;0.394;-0.628;0.199;-0.629;0.007;-0.195;-0.68;-0.745;-0.888;-1.223;-1.364;-0.943;-0.172;-0.512;-1.189;-0.853;-0.768;-0.351;-0.131;-0.83;0.701;-0.855;1.513;1.073;-0.821;-0.354;-0.282;-0.746;-0.983;-0.941;-0.604;-0.42;-0.738;-0.711;-0.759;nan;nan;nan 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35.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 35.0 False 16.86;18.26;15.4;19.26;16.4;17.91;17.8;15.85;15.1;12.6;15.33;17.02;23.0;15.96;17.97;12.04;12.84;12.82;13.1;15.64;20.23;20.23;21.91;21.5;21.5;21.36;21.36;15.12;18.39;19.16;19.16;21.57;14.45;15.41;15.41 16.85999870300293;18.260000228881836;15.399999618530273;19.260000228881836;16.399999618530273;17.90999984741211;17.799999237060547;15.850000381469727;15.100000381469727;12.600000381469727;15.329999923706055;17.020000457763672;23.0;15.960000038146973;17.969999313354492;12.039999961853027;12.84000015258789;12.820000648498535;13.100000381469727;15.640000343322754;20.23000144958496;20.23000144958496;21.90999984741211;21.5;21.5;21.35999870300293;21.35999870300293;15.120000839233398;18.389999389648438;19.15999984741211;19.15999984741211;21.56999969482422;14.449999809265137;15.40999984741211;15.40999984741211 18.110000610351562;18.359999656677246;18.605000495910645;18.295000076293945;18.790000915527344;18.94999885559082;19.56999969482422;18.940000534057617;18.329999923706055;18.649999618530273;17.920000076293945;17.260001182556152;17.045000076293945;17.914999961853027;18.720001220703125;16.940000534057617;16.359999656677246;15.704999923706055;15.220000267028809;15.734999656677246;17.93000030517578;17.849998474121094;18.06999969482422;19.449999809265137;18.86500072479248;19.260000228881836;19.97000026702881;18.720001220703125;17.770000457763672;17.700000762939453;17.920000076293945;18.56999969482422;17.09000015258789;16.424999237060547;16.44999885559082 False 35.0 20.0 0.0 0.7673203945159912 10.739122867584229 1.25 0.13 0.13 1.99 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 1.93 10319.0 0.9665864630335056 23.528571640676063 19.62500095367432 1.25 1.25 1.96 5UUO True 0.0 False True 5UUO_GSH_D 5uuo 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.25 5uuo__1__1.A_1.B__1.C_1.D_1.O 5uuo 1 artifact 87 33 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.D;1.O B;B;B 2;2;4 5uuo__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 69.83545;45.07455;29.328300000000006 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:R:SG2;GSH:D:SG2;GSH:Q:SG2 False True True 7 34 13 1.A_30_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_58_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.A_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_26_type:hydrophobic_contacts;1.A_26_type:hydrophobic_contacts;1.A_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.A_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_182_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.C;1.O;1.CA B;B;B 2;4;5 1.A_58_48;1.A_30_20;1.A_219_209;1.A_104_94;1.A_167_157;1.A_26_16;1.B_182_173 1.A_23_13;1.A_26_16;1.A_29_19;1.A_30_20;1.A_56_46;1.A_57_47;1.A_58_48;1.A_61_51;1.A_86_76;1.A_87_77;1.A_91_81;1.A_92_82;1.A_104_94;1.A_105_95;1.A_122_112;1.A_154_144;1.A_155_145;1.A_157_147;1.A_158_148;1.A_159_149;1.A_160_150;1.A_161_151;1.A_162_152;1.A_163_153;1.A_164_154;1.A_167_157;1.A_171_161;1.A_219_209;1.A_229_219;1.B_156_147;1.B_160_151;1.B_182_173;1.B_186_177;1.B_189_180 15.0 2.23 12.0 1.31 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.01', '0.00'] ['5.37', '4.13'] ['1.45', '1.42'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA3,N3,C2'] ['29', '34', '302'] ['113.84', '111.28', '122.34'] ['2.33', '1.43', '1.44'] ['0.60', '0.56', '0.02'] ['-2.02', '-2.07', '-2.15'] ['109.14', '108.33', '119.25'] Pass GSH -1964919 211 5UUO__Q__GSH__B 0.982 0.059 12.66 1.0 40.0 1.0 A 301.0 Q 2.0 . B False 0.067;0.07;0.073;0.069;0.059;0.077;0.064;0.046;0.045;0.04;0.037;0.049;0.051;0.058;0.068;0.061;0.08;0.067;0.069;0.09;0.06;0.063;0.048;0.04;0.043;0.048;0.043;0.08;0.038;0.055;0.067;0.05;0.062;0.06;0.069;0.077;0.036;0.051;0.045;0.049;0.055;0.061;0.067;0.052;0.055;0.062;0.073;0.056;0.076;0.079;0.069;0.076;0.072;0.065;0.073;0.065;0.066;0.052;0.057;0.058;0.046;0.039;0.059;0.066;0.076;0.046;0.045;0.06;0.098;0.118 -0.241;-0.307;0.014;-0.018;-0.629;0.007;-0.195;-0.68;-0.745;-0.888;-1.223;-0.875;-0.91;-0.701;-0.373;-0.399;0.031;-0.325;-0.274;-0.083;-0.385;-0.324;-1.033;-0.739;-0.828;-0.698;-0.803;0.168;-1.017;-0.945;-0.153;-1.036;-0.82;-0.673;-0.124;-0.478;-0.83;-0.678;-0.887;-0.811;-0.605;-0.437;-0.315;-0.554;-0.945;-0.6;-0.105;-0.449;0.117;-0.445;-0.199;0.077;-0.019;-0.491;-0.208;-0.472;-0.5;-0.821;-0.354;-0.395;-0.746;-0.762;-0.308;-0.18;0.056;-0.867;-0.906;nan;nan;nan 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45.0 0.0 2.0 0.0 0.0 False False Q . 2.0 35.0 20.0 34.0 False 12.15;11.18;11.81;12.15;13.62;11.72;16.52;11.56;13.34;11.5;9.19;11.09;11.54;12.64;14.21;12.35;11.62;12.29;14.77;13.49;14.58;14.58;13.41;14.06;14.06;19.82;19.82;13.8;11.03;15.17;15.17;14.82;13.94;13.94 12.369999885559082;10.789999961853027;13.820000648498535;11.660000801086426;13.869999885559082;13.050000190734863;9.890000343322754;13.050000190734863;11.260000228881836;12.539999961853027;14.039999961853027;13.079999923706055;12.510000228881836;13.579999923706055;13.899999618530273;13.539999961853027;13.239999771118164;12.890000343322754;14.539999961853027;13.220000267028809;14.84000015258789;14.84000015258789;12.949999809265137;15.660000801086426;15.660000801086426;11.869999885559082;11.869999885559082;15.050000190734863;16.849998474121094;16.299999237060547;16.299999237060547;16.690000534057617;16.240001678466797;15.880000114440918;15.880000114440918 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46.0 0.0 2.0 0.0 0.0 False False Q . 2.0 35.0 20.0 35.0 False 12.37;10.79;13.82;11.66;13.87;13.05;9.89;13.05;11.26;12.54;14.04;13.08;12.51;13.58;13.9;13.54;13.24;12.89;14.54;13.22;14.84;14.84;12.95;15.66;15.66;11.87;11.87;15.05;16.85;16.3;16.3;16.69;16.24;15.88;15.88 12.369999885559082;10.789999961853027;13.820000648498535;11.660000801086426;13.869999885559082;13.050000190734863;9.890000343322754;13.050000190734863;11.260000228881836;12.539999961853027;14.039999961853027;13.079999923706055;12.510000228881836;13.579999923706055;13.899999618530273;13.539999961853027;13.239999771118164;12.890000343322754;14.539999961853027;13.220000267028809;14.84000015258789;14.84000015258789;12.949999809265137;15.660000801086426;15.660000801086426;11.869999885559082;11.869999885559082;15.050000190734863;16.849998474121094;16.299999237060547;16.299999237060547;16.690000534057617;16.240001678466797;15.880000114440918;15.880000114440918 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['0.01', '0.00'] ['4.31', '4.19'] ['1.43', '1.42'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['471', '34', '302'] ['115.83', '114.19', '122.34'] ['1.73', '1.12', '1.44'] ['0.01', '0.34', '0.02'] ['-2.00', '-3.06', '-2.33'] ['112.36', '110.75', '118.98'] Pass GSH -1964921 213 5UUO__R__GSH__B 0.967 0.06 15.48 1.0 40.0 1.0 A 302.0 R 2.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;. 8;5;7;8;12;13;12;13;9;10;12;9;5;5;6;12;6;7;8;9;12;9;5;8;8;9;5;10;10;9;12;10;12;9;7;10;9;8;10;7;10;8;5;7;6;8;12;9;5;5;5;12;5;11;13;8;15;9;9;6;13;20;4;4 7;4;6;7;11;12;11;12;8;9;11;8;4;4;5;11;5;6;7;8;11;8;4;7;7;8;4;9;9;8;11;9;11;8;6;9;8;7;9;6;9;7;4;6;5;7;11;8;4;4;4;11;4;10;12;7;14;8;8;5;12;20;4;4 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True 5UUO_A:VAL.155-.;5UUO_A:GLY.156-.;5UUO_A:SER.157-.;5UUO_A:PRO.159-.;5UUO_A:PHE.160-.;5UUO_A:TYR.178-.;5UUO_A:ARG.182-.;5UUO_A:TYR.183-.;5UUO_A:MET.185-.;5UUO_A:GLU.186-.;5UUO_A:ARG.189-.;5UUO_B:ASN.22-.;5UUO_B:GLY.23-.;5UUO_B:GLY.24-.;5UUO_B:ALA.25-B;5UUO_B:PHE.26-.;5UUO_B:ALA.27-.;5UUO_B:SER.28-B;5UUO_B:VAL.29-.;5UUO_B:ASN.30-.;5UUO_B:ARG.31-.;5UUO_B:LEU.54-.;5UUO_B:GLY.55-.;5UUO_B:THR.56-.;5UUO_B:PRO.57-.;5UUO_B:ASN.58-.;5UUO_B:GLY.59-.;5UUO_B:GLN.60-.;5UUO_B:LYS.61-.;5UUO_B:ILE.86-.;5UUO_B:PHE.87-.;5UUO_B:GLN.91-.;5UUO_B:PHE.92-.;5UUO_B:ASN.102-.;5UUO_B:SER.103-.;5UUO_B:LYS.104-.;5UUO_B:ILE.105-.;5UUO_B:PRO.106-.;5UUO_B:GLU.121-.;5UUO_B:SER.122-.;5UUO_B:GLN.154-.;5UUO_B:VAL.155-.;5UUO_B:GLY.156-.;5UUO_B:SER.157-.;5UUO_B:ALA.158-.;5UUO_B:PRO.159-.;5UUO_B:PHE.160-.;5UUO_B:ILE.161-.;5UUO_B:GLY.162-.;5UUO_B:GLY.163-.;5UUO_B:GLY.164-.;5UUO_B:PHE.165-.;5UUO_B:GLY.166-.;5UUO_B:HIS.167-.;5UUO_B:TYR.171-.;5UUO_B:THR.218-.;5UUO_B:TRP.219-.;5UUO_B:ASN.222-.;5UUO_B:ILE.223-.;5UUO_B:ALA.228-.;5UUO_B:TYR.229-.;5UUO_Q:GSH..-B;5UUO_Y:EDO..-.;5UUO_Z:EDO..-. 55.0 0.0 3.0 0.0 0.0 False False R . 2.0 35.0 20.0 34.0 False 14.83;16.49;18.28;15.21;13.34;17.04;16.33;18.74;16.76;10.31;11.7;13.29;15.74;16.7;20.23;21.82;13.38;14.22;17.14;14.29;17.8;17.8;19.78;20.45;20.45;19.59;19.59;12.38;14.04;20.04;20.04;26.18;16.06;16.06 16.489999771118164;13.75;15.699999809265137;16.420000076293945;17.520000457763672;15.029999732971191;15.100000381469727;10.829999923706055;12.880000114440918;25.959999084472656;19.34000015258789;15.979999542236328;14.960000038146973;15.539999961853027;16.90999984741211;10.180000305175781;13.760000228881836;11.899999618530273;11.600000381469727;14.279999732971191;19.790000915527344;19.790000915527344;16.5;18.030000686645508;18.030000686645508;18.1200008392334;18.1200008392334;31.149999618530273;23.21000099182129;18.649999618530273;18.649999618530273;20.290000915527344;12.220000267028809;16.520000457763672;16.520000457763672 17.030000686645508;17.359999656677246;17.520000457763672;17.84000015258789;17.479999542236328;17.844999313354492;18.27999973297119;17.829999923706055;17.3799991607666;17.630001068115234;17.110000610351562;16.670000076293945;16.690000534057617;17.22000026702881;17.56999969482422;16.35999870300293;16.005000114440918;15.539999961853027;15.25;15.145000457763672;17.005000114440918;16.73000144958496;17.020000457763672;17.770000457763672;18.110000610351562;18.440000534057617;18.110000610351562;17.750000953674316;16.520000457763672;16.769999504089355;17.25;16.920000076293945;16.09500026702881;15.929999351501465;16.035000801086426 False 34.0 20.0 0.0 0.6434252262115479 10.739122867584229 1.25 0.13 0.13 1.99 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 1.93 10319.0 0.9665864630335056 23.528571640676063 19.62500095367432 1.25 1.25 1.96 5UUO True 0.0 False True 5UUO_GSH_R 5uuo 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.25 5uuo__1__1.A_1.B__1.Q_1.R_1.Z 5uuo 1 artifact 85 34 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.Q;1.R;1.Z A;A;A 2;2;4 5uuo__1__1.R 1 R GSH SMALLMOLECULE cofactor 11 74.14045;51.146;12.7384 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:R:SG2;GSH:D:SG2;GSH:Q:SG2 False True True 10 34 15 1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_26_type:hydrophobic_contacts;1.B_26_type:hydrophobic_contacts;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_229_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_186_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_156_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.Z;1.DA;1.Q A;A;A 4;5;2 1.A_186_176;1.A_156_146;1.A_182_172;1.B_26_17;1.B_229_220;1.B_30_21;1.B_104_95;1.B_219_210;1.B_167_158;1.B_58_49 1.A_156_146;1.A_160_150;1.A_182_172;1.A_186_176;1.A_189_179;1.B_23_14;1.B_26_17;1.B_29_20;1.B_30_21;1.B_54_45;1.B_56_47;1.B_57_48;1.B_58_49;1.B_61_52;1.B_86_77;1.B_87_78;1.B_91_82;1.B_92_83;1.B_104_95;1.B_105_96;1.B_154_145;1.B_155_146;1.B_157_148;1.B_158_149;1.B_159_150;1.B_160_151;1.B_161_152;1.B_162_153;1.B_163_154;1.B_164_155;1.B_167_158;1.B_171_162;1.B_219_210;1.B_229_220 14.0 2.4 12.0 1.39 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.14'] ['39.41'] ['5.44'] ['3.45'] ['159.77'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['5.41', '4.92'] ['1.45', '1.44'] ['CB2,CA2,N2', 'CA3,N3,C2'] ['34', '302'] ['111.28', '122.34'] ['1.43', '1.44'] ['1.86', '0.42'] ['-2.98', '-3.14'] ['107.03', '117.82'] Pass GSH -1964922 214 5UUO__R__GSH__A 0.967 0.06 15.48 1.0 40.0 1.0 A 302.0 R 2.0 . A True 0.077;0.064;0.046;0.04;0.037;0.047;0.049;0.058;0.062;0.051;0.058;0.043;0.058;0.075;0.075;0.061;0.085;0.08;0.067;0.069;0.09;0.048;0.04;0.043;0.048;0.043;0.08;0.038;0.055;0.06;0.069;0.045;0.049;0.067;0.052;0.055;0.062;0.073;0.079;0.069;0.066;0.052;0.057;0.065;0.058;0.046;0.044;0.053;0.039;0.059;0.047;0.061;0.047;0.056;0.056;0.076;0.046;0.036;0.041;0.037;0.045;0.059;0.098;0.118 0.007;-0.195;-0.68;-0.888;-1.223;-0.837;-0.875;-0.455;-0.424;-0.91;-0.701;-0.803;-0.331;0.054;0.062;-0.399;0.331;0.031;-0.325;-0.274;-0.083;-1.033;-0.739;-0.828;-0.698;-0.803;0.168;-1.017;-0.945;-0.673;-0.124;-0.887;-0.811;-0.315;-0.554;-0.945;-0.6;-0.105;-0.445;-0.199;-0.5;-0.821;-0.354;-0.282;-0.395;-0.746;-0.983;-0.927;-0.762;-0.308;-0.58;-0.399;-0.58;-0.489;-0.524;0.056;-0.867;-0.945;-1.364;-0.96;-0.906;nan;nan;nan 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56.0 0.0 3.0 0.0 0.0 False False R . 2.0 35.0 20.0 35.0 False 16.49;13.75;15.7;16.42;17.52;15.03;15.1;10.83;12.88;25.96;19.34;15.98;14.96;15.54;16.91;10.18;13.76;11.9;11.6;14.28;19.79;19.79;16.5;18.03;18.03;18.12;18.12;31.15;23.21;18.65;18.65;20.29;12.22;16.52;16.52 16.489999771118164;13.75;15.699999809265137;16.420000076293945;17.520000457763672;15.029999732971191;15.100000381469727;10.829999923706055;12.880000114440918;25.959999084472656;19.34000015258789;15.979999542236328;14.960000038146973;15.539999961853027;16.90999984741211;10.180000305175781;13.760000228881836;11.899999618530273;11.600000381469727;14.279999732971191;19.790000915527344;19.790000915527344;16.5;18.030000686645508;18.030000686645508;18.1200008392334;18.1200008392334;31.149999618530273;23.21000099182129;18.649999618530273;18.649999618530273;20.290000915527344;12.220000267028809;16.520000457763672;16.520000457763672 17.030000686645508;17.359999656677246;17.520000457763672;17.84000015258789;17.479999542236328;17.844999313354492;18.27999973297119;17.829999923706055;17.3799991607666;17.630001068115234;17.110000610351562;16.670000076293945;16.690000534057617;17.22000026702881;17.56999969482422;16.35999870300293;16.005000114440918;15.539999961853027;15.25;15.145000457763672;17.005000114440918;16.73000144958496;17.020000457763672;17.770000457763672;18.110000610351562;18.440000534057617;18.110000610351562;17.750000953674316;16.520000457763672;16.769999504089355;17.25;16.920000076293945;16.09500026702881;15.929999351501465;16.035000801086426 False 35.0 20.0 0.0 0.585561990737915 10.739122867584229 1.25 0.13 0.13 1.99 0.35 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.93 1.93 10319.0 0.9665864630335056 23.528571640676063 19.62500095367432 1.25 1.25 1.96 5UUO True 0.0 False True 5UUO_GSH_R 5uuo 2017-02-17 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.25 5uuo__1__1.A_1.B__1.Q_1.R_1.Z 5uuo 1 artifact 85 34 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.Q;1.R;1.Z A;A;A 2;2;4 5uuo__1__1.R 1 R GSH SMALLMOLECULE cofactor 11 74.14045;51.146;12.7384 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 True GSH:C:SG2;GSH:R:SG2;GSH:D:SG2;GSH:Q:SG2 False True True 10 34 15 1.B_30_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_30_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_104_type:hydrogen_bonds__donortype:N3+__acceptortype:N3__protisdon:True__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_219_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_26_type:hydrophobic_contacts;1.B_26_type:hydrophobic_contacts;1.B_167_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;1.B_167_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_229_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_182_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_182_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_186_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_156_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.A;1.B B;A 1;1 293;293 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__Q2G542 1.Z;1.DA;1.Q A;A;A 4;5;2 1.A_186_176;1.A_156_146;1.A_182_172;1.B_26_17;1.B_229_220;1.B_30_21;1.B_104_95;1.B_219_210;1.B_167_158;1.B_58_49 1.A_156_146;1.A_160_150;1.A_182_172;1.A_186_176;1.A_189_179;1.B_23_14;1.B_26_17;1.B_29_20;1.B_30_21;1.B_54_45;1.B_56_47;1.B_57_48;1.B_58_49;1.B_61_52;1.B_86_77;1.B_87_78;1.B_91_82;1.B_92_83;1.B_104_95;1.B_105_96;1.B_154_145;1.B_155_146;1.B_157_148;1.B_158_149;1.B_159_150;1.B_160_151;1.B_161_152;1.B_162_153;1.B_163_154;1.B_164_155;1.B_167_158;1.B_171_162;1.B_219_210;1.B_229_220 15.0 2.44 12.0 1.71 15.0 ['C3,CA3,N3,C2'] ['348'] ['42.68'] ['18.88'] ['0.09'] ['4.02'] ['-144.66'] ['CD1,N2', 'CB2,CA2', 'O2,C2', 'C2,N3'] ['1901', '34', '10000', '1637'] ['1.34', '1.53', '1.23', '1.33'] ['0.02', '0.01', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['5.66', '-2.02', '-2.19', '4.60'] ['1.46', '1.50', '1.19', '1.43'] ['CG1,CD1,N2', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['471', '34', '34'] ['115.83', '111.28', '114.19'] ['1.73', '1.43', '1.12'] ['0.17', '2.68', '1.13'] ['-2.18', '-3.56', '-3.77'] ['112.06', '106.21', '109.96'] Pass GSH -1964968 260 2UUH__E__GSH 0.983 0.082 19.33 1.0 20.0 1.0 A 1150.0 E 4.0 . True 0.104;0.072;0.081;0.091;0.071;0.073;0.085;0.085;0.063;0.072;0.074;0.07;0.067;0.069;0.065;0.06;0.064;0.071;0.125;0.283 -0.709;-1.114;-0.776;-0.833;-0.838;-1.04;-0.78;-0.698;-0.97;-1.144;-0.924;-1.143;-1.072;-1.03;-0.95;-1.291;-1.3;-1.159;0.154;nan 0.985;0.98;0.991;0.96;0.984;0.99;0.992;0.99;0.992;0.977;0.988;0.979;0.986;0.987;0.992;0.981;0.988;0.987;0.981;0.777 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.97;11.61;13.07;11.47;11.6;10.58;14.43;16.62;15.88;13.97;15.04;15.81;16.42;15.02;14.43;13.52;13.44;13.23;10.55;7.17;12.52;12.27;12.31;13.28;13.15;10.62;12.53;13.35;12.06;9.79;9.95;11.26;12.34;12.42;14.15;11.71;14.04;14.11;23.55;17.63;12.66;13.62;13.25;14.36;13.96;13.65;12.08;14.72;14.5;13.04;13.51;12.36;12.84;12.8;13.94;16.24;15.5;12.9;10.8;11.94;12.72;11.95;7.46;9.26;11.98;12.46;11.37;11.95;9.74;13.9;15.04;6.77;11.84;12.82;11.89;9.84;11.54;18.21;15.19;15.85;15.55;13.27;18.23;19.53;24.35;22.29;19.32;13.72;13.56;13.24;11.08;14.18;15.13;16.03;12.4;15.15;11.76;15.61;15.78;14.18;14.57;12.53;13.13;14.34;19.24;24.5;24.92;23.57;18.81;23.3;14.13;13.44;14.35;12.63;13.24;11.08;9.64;9.4;7.71;8.83;9.98;12.5;14.51;14.17;15.4;13.84;13.01;12.3;13.51;15.09;11.95;11.59;9.43;10.23;16.34;16.79;17.22;18.57;17.05;16.09;14.49;14.93;14.63;15.67;12.76;12.98;11.68;16.02;16.52;14.91;13.25;12.9;12.95;12.05;13.12;13.13;14.35;11.38;10.99;12.51;13.04;15.26;12.84;14.17;10.33;14.83;13.82;13.76;12.22;11.21;15.29;17.61;21.26;17.8;20.34;21.61;19.53;22.88;88.39;90.31;90.17;92.7;94.73;96.13;80.39;90.99;87.74;89.99;92.28;99.22;66.28;68.48;69.12;71.67;68.25;65.46;61.22;69.28;65.82;64.23;55.59;59.74;58.38;53.65;47.24;45.0;40.5;38.8;39.22;41.72;40.0;42.73;45.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2UUH_A:GLU.53-.;2UUH_A:ARG.54-.;2UUH_A:TYR.56-.;2UUH_A:ARG.57-.;2UUH_A:ALA.58-.;2UUH_A:GLN.59-.;2UUH_A:VAL.60-.;2UUH_A:ASN.61-.;2UUH_A:CYS.62-.;2UUH_A:GLU.64-.;2UUH_A:TYR.65-.;2UUH_A:ARG.96-.;2UUH_A:TYR.99-.;2UUH_A:TYR.103-.;2UUH_A:ALA.107-.;2UUH_A:ARG.110-.;2UUH_A:LEU.111-.;2UUH_A:LEU.114-.;2UUH_A:TYR.115-.;2UUH_D:LMU..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 17.29;23.56;22.82;21.17;19.19;15.79;14.16;15.2;19.82;21.49;16.91;18.28;19.19;19.79;19.29;17.33;21.49;23.39;18.18;22.21 17.290000915527344;23.559999465942383;22.81999969482422;21.170000076293945;19.190000534057617;15.789999961853027;14.160000801086426;15.199999809265137;19.81999969482422;21.489999771118164;16.90999984741211;18.280000686645508;19.190000534057617;19.790000915527344;19.290000915527344;17.329999923706055;21.489999771118164;23.389999389648438;18.18000030517578;22.21000099182129 15.78499984741211;16.90999984741211;16.520000457763672;16.71500015258789;17.329999923706055;17.755000114440918;19.190000534057617;18.809999465942383;17.100000381469727;17.290000915527344;15.789999961853027;15.15000057220459;14.559999942779541;17.100000381469727;21.329999923706055;14.829999923706055;14.165000438690186;13.899999618530273;14.0;13.929999828338623 False 20.0 20.0 0.0 0.0964851379394531 0.6702682971954346 2.15 0.22 0.18 7.01 2.01 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 1.99 1440.0 2.029121073467774 22.17771491897764 15.729999542236328 2.15 1.51 ? 2UUH True 0.04 False True 2UUH_GSH_E 2uuh 2007-03-02 trimeric X-RAY DIFFRACTION LYASE 2.15 2uuh__1__1.A_3.A__1.D_1.E_1.J 2uuh 1 holo 62 30 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.D;1.E;1.J A;A;A 3;4;7 2uuh__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 5.327050000000001;13.431049999999999;20.825499999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 10 1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;3.A_32_type:hydrophobic_contacts;3.A_33_type:hydrophobic_contacts;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.M;1.D A;A 8;3 1.A_61_59;1.A_65_63;1.A_64_62;1.A_57_55;1.A_103_101;3.A_33_31;3.A_36_34;3.A_32_30 1.A_57_55;1.A_58_56;1.A_60_58;1.A_61_59;1.A_64_62;1.A_65_63;1.A_96_94;1.A_99_97;1.A_103_101;1.A_110_108;1.A_111_109;1.A_114_112;3.A_28_26;3.A_29_27;3.A_30_28;3.A_32_30;3.A_33_31;3.A_36_34;3.A_43_41;3.A_44_42;3.A_45_43;3.A_46_44;3.A_52_50;3.A_56_54;3.A_59_57;3.A_60_58 14.0 2.82 12.0 2.65 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['40', '367', '348'] ['84.04', '48.30', '38.21'] ['53.57', '18.50', '14.71'] ['18.14', '10.59', '2.25'] ['0.00', '0.00', '4.02'] ['-30.46', '100.30', '-135.17'] ['OE1,CD1', 'CA2,N2', 'CB2,CA2', 'O2,C2'] ['10000', '6970', '34', '10000'] ['1.23', '1.45', '1.53', '1.23'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['6.32', '2.28', '2.43', '6.28'] ['1.36', '1.50', '1.55', '1.35'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['372', '471', '1899', '85', '366', '1637', '34'] ['113.04', '115.83', '122.95', '109.76', '116.54', '122.99', '114.19'] ['2.23', '1.73', '1.69', '2.06', '2.02', '2.15', '1.12'] ['4.49', '1.60', '0.70', '0.54', '0.72', '0.25', '0.72'] ['-5.82', '3.92', '-4.81', '-2.64', '2.70', '-2.94', '-2.03'] ['100.04', '122.63', '114.83', '104.32', '121.98', '116.68', '111.91'] ['O32', 'N1'] ['1.84', '2.51'] ['0.76', '0.43'] ['5', '14'] yes ['CA1'] ['WRONG HAND'] Some GSH -1964971 263 2UUH__E__GSH 0.983 0.082 19.33 1.0 20.0 1.0 A 1150.0 E 4.0 . True 0.104;0.072;0.081;0.091;0.071;0.073;0.085;0.085;0.063;0.072;0.074;0.07;0.067;0.069;0.065;0.06;0.064;0.071;0.125;0.283 -0.709;-1.114;-0.776;-0.833;-0.838;-1.04;-0.78;-0.698;-0.97;-1.144;-0.924;-1.143;-1.072;-1.03;-0.95;-1.291;-1.3;-1.159;0.154;nan 0.985;0.98;0.991;0.96;0.984;0.99;0.992;0.99;0.992;0.977;0.988;0.979;0.986;0.987;0.992;0.981;0.988;0.987;0.981;0.777 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.97;11.61;13.07;11.47;11.6;10.58;14.43;16.62;15.88;13.97;15.04;15.81;16.42;15.02;14.43;13.52;13.44;13.23;10.55;7.17;12.52;12.27;12.31;13.28;13.15;10.62;12.53;13.35;12.06;9.79;9.95;11.26;12.34;12.42;14.15;11.71;14.04;14.11;23.55;17.63;12.66;13.62;13.25;14.36;13.96;13.65;12.08;14.72;14.5;13.04;13.51;12.36;12.84;12.8;13.94;16.24;15.5;12.9;10.8;11.94;12.72;11.95;7.46;9.26;11.98;12.46;11.37;11.95;9.74;13.9;15.04;6.77;11.84;12.82;11.89;9.84;11.54;18.21;15.19;15.85;15.55;13.27;18.23;19.53;24.35;22.29;19.32;13.72;13.56;13.24;11.08;14.18;15.13;16.03;12.4;15.15;11.76;15.61;15.78;14.18;14.57;12.53;13.13;14.34;19.24;24.5;24.92;23.57;18.81;23.3;14.13;13.44;14.35;12.63;13.24;11.08;9.64;9.4;7.71;8.83;9.98;12.5;14.51;14.17;15.4;13.84;13.01;12.3;13.51;15.09;11.95;11.59;9.43;10.23;16.34;16.79;17.22;18.57;17.05;16.09;14.49;14.93;14.63;15.67;12.76;12.98;11.68;16.02;16.52;14.91;13.25;12.9;12.95;12.05;13.12;13.13;14.35;11.38;10.99;12.51;13.04;15.26;12.84;14.17;10.33;14.83;13.82;13.76;12.22;11.21;15.29;17.61;21.26;17.8;20.34;21.61;19.53;22.88;88.39;90.31;90.17;92.7;94.73;96.13;80.39;90.99;87.74;89.99;92.28;99.22;66.28;68.48;69.12;71.67;68.25;65.46;61.22;69.28;65.82;64.23;55.59;59.74;58.38;53.65;47.24;45.0;40.5;38.8;39.22;41.72;40.0;42.73;45.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2UUH_A:GLU.53-.;2UUH_A:ARG.54-.;2UUH_A:TYR.56-.;2UUH_A:ARG.57-.;2UUH_A:ALA.58-.;2UUH_A:GLN.59-.;2UUH_A:VAL.60-.;2UUH_A:ASN.61-.;2UUH_A:CYS.62-.;2UUH_A:GLU.64-.;2UUH_A:TYR.65-.;2UUH_A:ARG.96-.;2UUH_A:TYR.99-.;2UUH_A:TYR.103-.;2UUH_A:ALA.107-.;2UUH_A:ARG.110-.;2UUH_A:LEU.111-.;2UUH_A:LEU.114-.;2UUH_A:TYR.115-.;2UUH_D:LMU..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 17.29;23.56;22.82;21.17;19.19;15.79;14.16;15.2;19.82;21.49;16.91;18.28;19.19;19.79;19.29;17.33;21.49;23.39;18.18;22.21 17.290000915527344;23.559999465942383;22.81999969482422;21.170000076293945;19.190000534057617;15.789999961853027;14.160000801086426;15.199999809265137;19.81999969482422;21.489999771118164;16.90999984741211;18.280000686645508;19.190000534057617;19.790000915527344;19.290000915527344;17.329999923706055;21.489999771118164;23.389999389648438;18.18000030517578;22.21000099182129 15.78499984741211;16.90999984741211;16.520000457763672;16.71500015258789;17.329999923706055;17.755000114440918;19.190000534057617;18.809999465942383;17.100000381469727;17.290000915527344;15.789999961853027;15.15000057220459;14.559999942779541;17.100000381469727;21.329999923706055;14.829999923706055;14.165000438690186;13.899999618530273;14.0;13.929999828338623 False 20.0 20.0 0.0 0.0964851379394531 0.6702682971954346 2.15 0.22 0.18 7.01 2.01 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 1.99 1440.0 2.029121073467774 22.17771491897764 15.729999542236328 2.15 1.51 ? 2UUH True 0.04 False True 2UUH_GSH_E 2uuh 2007-03-02 trimeric X-RAY DIFFRACTION LYASE 2.15 2uuh__1__1.A_2.A__2.D_2.E_2.J 2uuh 1 holo 62 29 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.D;2.E;2.J A;A;A 3;4;7 2uuh__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 20.825499999999998;5.327050000000001;13.431049999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 10 2.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_65_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_32_type:hydrophobic_contacts;1.A_33_type:hydrophobic_contacts;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 1.A;2.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.M;2.D A;A 8;3 2.A_103_101;2.A_64_62;2.A_57_55;2.A_61_59;2.A_65_63;1.A_33_31;1.A_36_34;1.A_32_30 1.A_28_26;1.A_29_27;1.A_30_28;1.A_32_30;1.A_33_31;1.A_36_34;1.A_43_41;1.A_44_42;1.A_45_43;1.A_46_44;1.A_52_50;1.A_56_54;1.A_59_57;1.A_60_58;2.A_57_55;2.A_58_56;2.A_60_58;2.A_61_59;2.A_64_62;2.A_65_63;2.A_96_94;2.A_99_97;2.A_103_101;2.A_110_108;2.A_111_109;2.A_114_112 14.0 2.82 12.0 2.65 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['40', '367', '348'] ['84.04', '48.30', '38.21'] ['53.57', '18.50', '14.71'] ['18.14', '10.59', '2.25'] ['0.00', '0.00', '4.02'] ['-30.46', '100.30', '-135.17'] ['OE1,CD1', 'CA2,N2', 'CB2,CA2', 'O2,C2'] ['10000', '6970', '34', '10000'] ['1.23', '1.45', '1.53', '1.23'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['6.32', '2.28', '2.43', '6.28'] ['1.36', '1.50', '1.55', '1.35'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['372', '471', '1899', '85', '366', '1637', '34'] ['113.04', '115.83', '122.95', '109.76', '116.54', '122.99', '114.19'] ['2.23', '1.73', '1.69', '2.06', '2.02', '2.15', '1.12'] ['4.49', '1.60', '0.70', '0.54', '0.72', '0.25', '0.72'] ['-5.82', '3.92', '-4.81', '-2.64', '2.70', '-2.94', '-2.03'] ['100.04', '122.63', '114.83', '104.32', '121.98', '116.68', '111.91'] ['O32', 'N1'] ['1.84', '2.51'] ['0.76', '0.43'] ['5', '14'] yes ['CA1'] ['WRONG HAND'] Some GSH -1964974 266 2UUH__E__GSH 0.983 0.082 19.33 1.0 20.0 1.0 A 1150.0 E 4.0 . True 0.104;0.072;0.081;0.091;0.071;0.073;0.085;0.085;0.063;0.072;0.074;0.07;0.067;0.069;0.065;0.06;0.064;0.071;0.125;0.283 -0.709;-1.114;-0.776;-0.833;-0.838;-1.04;-0.78;-0.698;-0.97;-1.144;-0.924;-1.143;-1.072;-1.03;-0.95;-1.291;-1.3;-1.159;0.154;nan 0.985;0.98;0.991;0.96;0.984;0.99;0.992;0.99;0.992;0.977;0.988;0.979;0.986;0.987;0.992;0.981;0.988;0.987;0.981;0.777 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.97;11.61;13.07;11.47;11.6;10.58;14.43;16.62;15.88;13.97;15.04;15.81;16.42;15.02;14.43;13.52;13.44;13.23;10.55;7.17;12.52;12.27;12.31;13.28;13.15;10.62;12.53;13.35;12.06;9.79;9.95;11.26;12.34;12.42;14.15;11.71;14.04;14.11;23.55;17.63;12.66;13.62;13.25;14.36;13.96;13.65;12.08;14.72;14.5;13.04;13.51;12.36;12.84;12.8;13.94;16.24;15.5;12.9;10.8;11.94;12.72;11.95;7.46;9.26;11.98;12.46;11.37;11.95;9.74;13.9;15.04;6.77;11.84;12.82;11.89;9.84;11.54;18.21;15.19;15.85;15.55;13.27;18.23;19.53;24.35;22.29;19.32;13.72;13.56;13.24;11.08;14.18;15.13;16.03;12.4;15.15;11.76;15.61;15.78;14.18;14.57;12.53;13.13;14.34;19.24;24.5;24.92;23.57;18.81;23.3;14.13;13.44;14.35;12.63;13.24;11.08;9.64;9.4;7.71;8.83;9.98;12.5;14.51;14.17;15.4;13.84;13.01;12.3;13.51;15.09;11.95;11.59;9.43;10.23;16.34;16.79;17.22;18.57;17.05;16.09;14.49;14.93;14.63;15.67;12.76;12.98;11.68;16.02;16.52;14.91;13.25;12.9;12.95;12.05;13.12;13.13;14.35;11.38;10.99;12.51;13.04;15.26;12.84;14.17;10.33;14.83;13.82;13.76;12.22;11.21;15.29;17.61;21.26;17.8;20.34;21.61;19.53;22.88;88.39;90.31;90.17;92.7;94.73;96.13;80.39;90.99;87.74;89.99;92.28;99.22;66.28;68.48;69.12;71.67;68.25;65.46;61.22;69.28;65.82;64.23;55.59;59.74;58.38;53.65;47.24;45.0;40.5;38.8;39.22;41.72;40.0;42.73;45.65 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;13;12;6;10;8;9;7;10;13;12;13;13;6;12;9;9;13;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 9;11;12;11;5;9;7;8;6;9;12;11;12;12;5;11;8;8;12;35 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;Y ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2UUH_A:GLU.53-.;2UUH_A:ARG.54-.;2UUH_A:TYR.56-.;2UUH_A:ARG.57-.;2UUH_A:ALA.58-.;2UUH_A:GLN.59-.;2UUH_A:VAL.60-.;2UUH_A:ASN.61-.;2UUH_A:CYS.62-.;2UUH_A:GLU.64-.;2UUH_A:TYR.65-.;2UUH_A:ARG.96-.;2UUH_A:TYR.99-.;2UUH_A:TYR.103-.;2UUH_A:ALA.107-.;2UUH_A:ARG.110-.;2UUH_A:LEU.111-.;2UUH_A:LEU.114-.;2UUH_A:TYR.115-.;2UUH_D:LMU..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 17.29;23.56;22.82;21.17;19.19;15.79;14.16;15.2;19.82;21.49;16.91;18.28;19.19;19.79;19.29;17.33;21.49;23.39;18.18;22.21 17.290000915527344;23.559999465942383;22.81999969482422;21.170000076293945;19.190000534057617;15.789999961853027;14.160000801086426;15.199999809265137;19.81999969482422;21.489999771118164;16.90999984741211;18.280000686645508;19.190000534057617;19.790000915527344;19.290000915527344;17.329999923706055;21.489999771118164;23.389999389648438;18.18000030517578;22.21000099182129 15.78499984741211;16.90999984741211;16.520000457763672;16.71500015258789;17.329999923706055;17.755000114440918;19.190000534057617;18.809999465942383;17.100000381469727;17.290000915527344;15.789999961853027;15.15000057220459;14.559999942779541;17.100000381469727;21.329999923706055;14.829999923706055;14.165000438690186;13.899999618530273;14.0;13.929999828338623 False 20.0 20.0 0.0 0.0964851379394531 0.6702682971954346 2.15 0.22 0.18 7.01 2.01 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.66 1.99 1440.0 2.029121073467774 22.17771491897764 15.729999542236328 2.15 1.51 ? 2UUH True 0.04 False True 2UUH_GSH_E 2uuh 2007-03-02 trimeric X-RAY DIFFRACTION LYASE 2.15 2uuh__1__2.A_3.A__3.D_3.E_3.J 2uuh 1 holo 62 29 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.D;3.E;3.J A;A;A 3;4;7 2uuh__1__3.E 3 E GSH SMALLMOLECULE cofactor 11 13.431049999999999;20.825499999999998;5.327050000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 26 10 3.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_103_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_57_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_57_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_99_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;2.A_32_type:hydrophobic_contacts;2.A_33_type:hydrophobic_contacts;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 2.A;3.A A;A 1;1 156;156 CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873;CATH__1.20.120.550,SCOP2B__8036969,Pfam__PF01124,UniProt__Q16873 3.M;3.D A;A 8;3 3.A_64_62;3.A_103_101;3.A_57_55;3.A_99_97;3.A_61_59;2.A_33_31;2.A_32_30;2.A_36_34 2.A_28_26;2.A_29_27;2.A_30_28;2.A_32_30;2.A_33_31;2.A_36_34;2.A_43_41;2.A_44_42;2.A_45_43;2.A_46_44;2.A_52_50;2.A_56_54;2.A_59_57;2.A_60_58;3.A_57_55;3.A_58_56;3.A_60_58;3.A_61_59;3.A_64_62;3.A_65_63;3.A_96_94;3.A_99_97;3.A_103_101;3.A_110_108;3.A_111_109;3.A_114_112 14.0 2.82 12.0 2.65 15.0 ['C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['40', '367', '348'] ['84.04', '48.30', '38.21'] ['53.57', '18.50', '14.71'] ['18.14', '10.59', '2.25'] ['0.00', '0.00', '4.02'] ['-30.46', '100.30', '-135.17'] ['OE1,CD1', 'CA2,N2', 'CB2,CA2', 'O2,C2'] ['10000', '6970', '34', '10000'] ['1.23', '1.45', '1.53', '1.23'] ['0.02', '0.02', '0.01', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['6.32', '2.28', '2.43', '6.28'] ['1.36', '1.50', '1.55', '1.35'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['372', '471', '1899', '85', '366', '1637', '34'] ['113.04', '115.83', '122.95', '109.76', '116.54', '122.99', '114.19'] ['2.23', '1.73', '1.69', '2.06', '2.02', '2.15', '1.12'] ['4.49', '1.60', '0.70', '0.54', '0.72', '0.25', '0.72'] ['-5.82', '3.92', '-4.81', '-2.64', '2.70', '-2.94', '-2.03'] ['100.04', '122.63', '114.83', '104.32', '121.98', '116.68', '111.91'] ['O32', 'N1'] ['1.84', '2.51'] ['0.76', '0.43'] ['5', '14'] yes ['CA1'] ['WRONG HAND'] Some GSH -1967328 714 4TR1__C__GSH 0.95 0.094 14.17 1.0 20.0 1.0 A 101.0 C 3.0 . True 0.071;0.061;0.075;0.069;0.082;0.07;0.072;0.101;0.077;0.104;0.069;0.078;0.08;0.083;0.081;0.078;0.1;0.066;0.087;0.063;0.064;0.068;0.058;0.058;0.093;0.083;0.065;0.07;0.079;0.099;0.075;0.101 -0.295;-0.54;-0.757;-0.448;0.043;-0.123;-0.313;0.628;-0.221;-0.271;-0.326;-0.24;-0.088;0.054;-0.187;0.0;0.046;-0.421;0.03;-0.512;-0.718;-0.541;-0.497;-0.497;nan;-0.254;-0.571;-0.582;-0.199;0.2;-0.757;0.165 0.962;0.967;0.97;0.957;0.95;0.973;0.974;0.95;0.963;0.947;0.961;0.935;0.969;0.959;0.947;0.946;0.918;0.975;0.98;0.967;0.978;0.972;0.972;0.98;0.914;0.955;0.94;0.955;0.959;0.965;0.931;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.66;11.87;12.87;12.25;11.63;15.36;16.3;24.64;17.94;23.33;24.1;38.37;11.32;8.62;12.88;10.94;9.74;12.75;13.31;10.52;12.12;13.42;15.32;11.28;10.93;10.69;11.89;14.03;12.9;14.58;13.86;20.22;14.82;21.51;18.92;23.29;14.17;19.78;16.3;15.77;13.95;13.27;11.11;11.75;10.05;12.33;10.6;13.5;12.48;13.16;19.11;15.99;15.01;17.72;18.48;12.27;16.68;15.28;17.02;24.44;16.89;14.15;15.75;15.68;14.29;16.94;21.53;19.54;25.6;27.86;30.81;30.21;34.04;14.22;13.76;14.43;12.9;23.94;27.18;13.9;14.77;13.65;14.4;15.75;24.07;29.31;37.81;34.14;12.6;11.34;13.62;14.34;12.16;11.73;10.89;13.38;13.77;12.8;12.56;12.43;11.83;11.44;13.97;13.08;12.33;14.77;14.23;13.84;13.36;16.84;16.08;13.72;18.97;17.27;23.98;17.79;23.0;21.05;13.63;12.27;19.12;19.29;15.26;18.56;30.79;29.86;19.33;15.94;16.66;17.93;22.27;24.73;22.01;16.83;22.48;19.33;17.62;19.59;22.2;22.09;22.6;19.57;18.49;20.04;21.94;37.41;21.81;35.55;14.44;12.16;14.23;16.42;13.05;14.68;15.89;13.26;10.6;9.82;11.57;10.61;14.54;11.41;11.98;12.23;11.12;11.91;11.49;10.82;10.45;11.01;10.16;12.69;12.91;10.72;13.78;14.6;17.22;12.32;10.35;9.24;12.98;13.47;9.93;14.0;12.54;15.26;13.86;15.15;11.79;14.48;14.19;15.79;12.7;13.98;10.93;12.85;17.31;14.45;13.93;13.37;14.68;18.5;15.74;16.24;16.82;29.88;29.27;33.83;13.06;11.54;18.94;16.22;14.21;26.76;39.47;29.69;13.27;11.42;11.65;13.45;9.65;12.02;12.98;13.8;14.37;12.81;14.64;16.23;18.26;12.97;12.49;12.91;11.87;17.47;19.0;14.65;21.66;25.13;21.27;16.9;17.49;18.66;18.5;21.07;18.01;17.68;19.92;22.61;21.76;26.06;25.17;16.05;14.43;14.35;15.44;18.65;35.39;48.91;45.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;10;9;13;7;8;13;7;10;6;8;8;12;9;15;9;8;8;8;10;8;5;5;8;9;9;9;11;9;10;9 12;7;9;8;12;6;7;12;6;9;5;7;7;11;8;14;8;7;7;7;9;7;4;4;7;8;8;8;10;8;9;8 12;7;9;8;12;6;7;12;6;9;5;7;7;11;8;14;8;7;7;7;9;7;4;4;7;8;8;8;10;8;9;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4TR1_A:TYR.7-.;4TR1_A:THR.8-.;4TR1_A:LYS.9-.;4TR1_A:ASN.10-.;4TR1_A:TYR.11-.;4TR1_A:CYS.12-.;4TR1_A:PRO.13-.;4TR1_A:TYR.14-.;4TR1_A:SER.15-.;4TR1_A:LYS.16-.;4TR1_A:ALA.18-.;4TR1_A:VAL.34-.;4TR1_A:THR.35-.;4TR1_A:PHE.41-.;4TR1_A:MET.45-.;4TR1_A:TRP.50-.;4TR1_A:ASP.51-.;4TR1_A:THR.52-.;4TR1_A:VAL.53-.;4TR1_A:PRO.54-.;4TR1_A:GLN.55-.;4TR1_A:VAL.56-.;4TR1_A:GLY.64-.;4TR1_A:GLY.65-.;4TR1_A:CSO.66-.;4TR1_A:ASP.67-.;4TR1_A:ASP.68-.;4TR1_A:ILE.69-.;4TR1_A:HIS.70-.;4TR1_B:MET.1-.;4TR1_B:LYS.2-.;4TR1_B:ASN.3-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 21.55;16.2;13.39;12.69;16.63;19.19;11.43;12.8;15.92;10.78;11.61;15.08;14.25;12.97;16.66;12.98;11.7;11.09;12.9;13.61 21.549999237060547;16.200000762939453;13.390000343322754;12.690000534057617;16.630001068115234;19.190000534057617;11.429999351501465;12.800000190734863;15.920000076293945;10.779999732971191;11.610000610351562;15.079999923706055;14.25;12.969999313354492;16.65999984741211;12.979999542236328;11.699999809265137;11.09000015258789;12.899999618530273;13.610000610351562 16.859999656677246;15.940000057220459;15.739999771118164;14.479999542236328;15.680000305175781;15.890000343322754;15.890000343322754;15.71500015258789;16.3100004196167;14.539999961853027;15.380000114440918;14.4399995803833;13.904999732971191;14.229999542236328;14.195000171661377;14.4399995803833;14.845000267028809;13.690000057220459;13.665000438690186;13.34499979019165 False 20.0 20.0 0.0 0.1737701892852783 0.3078055381774902 1.58 0.2043 0.177 3.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.37 1.1 1713.0 1.1574449948299903 20.20146537314224 17.18000030517578 1.582 1.58 4TR1 True 0.0273 False True 4TR1_GSH_C 4tr1 2014-06-13 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.2 1.582 4tr1__1__1.A__1.C 4tr1 1 artifact 17 9 1.A A 1 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.A A 1 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.C A 3 4tr1__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 5.844800000000001;2.8523500000000004;1.71435 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 17 9 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_14_type:hydrophobic_contacts;1.A_9_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_9_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.A A 1 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.E A 4 1.A_9_8;1.A_68_67;1.A_14_13;1.A_67_66;1.A_53_52 1.A_9_8;1.A_11_10;1.A_12_11;1.A_13_12;1.A_14_13;1.A_15_14;1.A_41_40;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67 15.0 2.29 18.0 2.1 23.0 ['O12,C1,CA1,CB1'] ['439'] ['48.92'] ['21.61'] ['0.29'] ['4.56'] ['128.85'] ['OE1,CD1', 'O2,C2', 'CA3,C3'] ['10000', '10000', '303'] ['1.23', '1.23', '1.51'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['6.37', '5.83', '2.39'] ['1.36', '1.35', '1.56'] ['CB1,CA1,C1', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'C3,CA3,N3'] ['93', '2669', '34', '85', '241'] ['110.30', '122.02', '111.28', '109.76', '113.06'] ['2.38', '1.83', '1.43', '2.06', '3.08'] ['5.51', '0.01', '3.33', '4.95', '0.60'] ['4.67', '-2.36', '4.45', '-4.77', '-2.91'] ['121.41', '117.70', '117.63', '99.92', '104.10'] ['SG2', 'HSG'] ['2.51', '2.27'] ['0.85', '0.41'] ['0', '10'] Pass GSH -1967329 715 4TR1__D__GSH 0.973 0.08 13.52 1.0 20.0 1.0 B 101.0 D 3.0 . True 0.087;0.078;0.07;0.077;0.1;0.07;0.076;0.068;0.09;0.073;0.073;0.079;0.08;0.087;0.104;0.09;0.119;0.106;0.102;0.087;0.101;0.126;0.078;0.094;0.116;0.088 0.079;-0.707;-0.326;0.098;0.305;-0.326;-0.241;-0.35;0.12;-0.255;-0.263;-0.23;0.07;-0.183;0.483;0.12;0.724;0.018;0.48;0.116;0.412;nan;-0.342;-0.06;0.873;-0.022 0.963;0.958;0.967;0.959;0.966;0.971;0.95;0.956;0.973;0.955;0.946;0.961;0.965;0.928;0.961;0.977;0.966;0.983;0.965;0.977;0.964;0.971;0.962;0.973;0.944;0.949 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.56;10.65;11.27;11.15;10.03;12.16;8.3;9.63;8.55;11.88;13.75;10.46;11.51;13.51;16.43;19.89;11.76;16.33;15.46;15.3;13.31;15.33;13.66;12.8;17.03;13.63;16.43;16.64;13.65;13.12;10.58;12.95;11.83;19.12;11.32;11.84;12.59;13.97;11.82;10.32;10.72;10.55;10.07;14.56;12.9;8.83;8.87;16.19;11.3;13.76;14.19;11.65;15.55;16.59;14.59;10.26;12.68;19.4;22.09;9.61;8.9;8.93;10.72;9.18;9.78;11.96;12.42;14.99;14.33;10.93;14.5;10.26;13.4;21.78;19.02;12.74;11.74;15.3;18.21;15.53;20.17;15.71;18.2;19.56;18.62;22.68;22.12;21.72;23.28;16.21;14.52;20.35;19.8;21.25;23.27;24.86;23.78;11.91;12.34;12.63;13.44;12.64;9.66;12.36;11.8;13.78;15.07;14.32;20.03;18.68;19.73;13.87;18.57;15.9;17.04;20.11;27.38;28.31;44.22;11.41;10.14;11.23;12.06;10.93;12.2;14.89;8.66;9.58;9.13;10.14;9.31;10.74;9.74;8.36;10.28;11.63;10.21;10.08;8.24;9.23;9.72;6.9;7.7;11.08;11.01;10.86;12.4;12.9;11.9;6.34;7.82;8.66;9.7;8.94;11.19;10.43;7.41;10.23;12.25;11.73;8.84;9.38;9.48;10.89;10.69;9.85;8.27;12.76;5.66;9.87;10.84;23.41;41.02;33.29;8.65;7.49;9.26;10.94;10.07;14.06;13.22;16.25;12.23;8.61;8.88;10.1;10.8;15.16;15.43;12.99;10.16;10.06;10.42;10.73;9.96;10.52;11.67;15.24;10.34;10.59;10.33;10.49;10.14;10.0;11.42;12.49;10.86;13.25 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;10;13;7;8;13;7;6;8;8;12;9;15;9;8;8;8;10;8;5;5;11;9;9;9;11 7;9;12;6;7;12;6;5;7;7;11;8;14;8;7;7;7;9;7;4;4;10;8;8;8;10 7;9;12;6;7;12;6;5;7;7;11;8;14;8;7;7;7;9;7;4;4;10;8;8;8;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4TR1_B:THR.8-.;4TR1_B:LYS.9-.;4TR1_B:TYR.11-.;4TR1_B:CYS.12-.;4TR1_B:PRO.13-.;4TR1_B:TYR.14-.;4TR1_B:SER.15-.;4TR1_B:ALA.18-.;4TR1_B:VAL.34-.;4TR1_B:THR.35-.;4TR1_B:PHE.41-.;4TR1_B:MET.45-.;4TR1_B:TRP.50-.;4TR1_B:ASP.51-.;4TR1_B:THR.52-.;4TR1_B:VAL.53-.;4TR1_B:PRO.54-.;4TR1_B:GLN.55-.;4TR1_B:VAL.56-.;4TR1_B:GLY.64-.;4TR1_B:GLY.65-.;4TR1_B:CSU.66-.;4TR1_B:ASP.67-.;4TR1_B:ASP.68-.;4TR1_B:ILE.69-.;4TR1_B:HIS.70-. 0.0 0.0 0.0 0.0 0.0 False False D . 3.0 20.0 20.0 0.0 False 12.8;11.9;11.77;10.56;12.85;14.26;11.94;11.8;12.77;10.77;10.52;14.77;12.62;11.26;12.45;16.23;13.07;20.43;21.39;16.29 12.800000190734863;11.899999618530273;11.769999504089355;10.5600004196167;12.850000381469727;14.260000228881836;11.9399995803833;11.800000190734863;12.769999504089355;10.769999504089355;10.520000457763672;14.769999504089355;12.620000839233398;11.260000228881836;12.449999809265137;16.23000144958496;13.069999694824219;20.43000030517578;21.389999389648438;16.290000915527344 11.710000038146973;11.690000057220459;11.420000076293945;11.244999885559082;10.934999465942383;11.769999504089355;11.630000114440918;12.0;12.0;12.130000114440918;12.695000171661377;12.78499984741211;12.699999809265137;12.324999809265137;12.59000015258789;13.630000114440918;14.829999923706055;14.21500015258789;14.989999771118164;13.630000114440918 False 20.0 20.0 0.0 0.1221680641174316 0.3078055381774902 1.58 0.2043 0.177 3.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.37 1.1 1713.0 1.1574449948299903 20.20146537314224 17.18000030517578 1.582 1.58 4TR1 True 0.0273 False True 4TR1_GSH_D 4tr1 2014-06-13 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.2 1.582 4tr1__2__1.B__1.D 4tr1 2 artifact 16 8 1.B B 2 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.B B 2 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.D B 3 4tr1__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 23.5015;-8.407300000000001;27.64945 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 16 8 1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_14_type:hydrophobic_contacts;1.B_11_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.B_9_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 2 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.B B 2 92 CATH__3.40.30.10,SCOP2B__8066770,Pfam__PF00462,UniProt__A8MJH2 1.F B 4 1.B_9_8;1.B_14_13;1.B_11_10;1.B_67_66;1.B_53_52 1.B_9_8;1.B_11_10;1.B_12_11;1.B_13_12;1.B_14_13;1.B_41_40;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67 15.0 2.3 18.0 1.46 23.0 ['OE1,CD1', 'O2,C2', 'CA3,C3'] ['10000', '10000', '303'] ['1.23', '1.23', '1.51'] ['0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00'] ['6.42', '6.11', '2.15'] ['1.36', '1.35', '1.55'] ['CB1,CA1,C1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA3,N3,C2', 'C3,CA3,N3'] ['93', '34', '85', '655', '241'] ['110.30', '111.28', '109.76', '121.37', '113.06'] ['2.38', '1.43', '2.06', '2.48', '3.08'] ['0.69', '0.14', '1.48', '0.23', '1.58'] ['2.64', '2.21', '-3.09', '-2.13', '-2.35'] ['116.59', '114.44', '103.38', '116.09', '105.82'] ['HSG', 'SG2'] ['0.98', '2.72'] ['0.82', '0.61'] ['1', '5'] Pass GSH -1973877 28 4I97__C__GSH 0.901 0.133 28.09 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.107;0.155;0.13;0.214;0.171;0.116;0.181;0.13;0.13;0.105;0.071;0.071;0.106;0.092;0.098;0.084;0.11;0.138;0.14;0.136;0.096;0.127;0.177;0.186;0.228;0.176;0.202;0.194;0.181;0.128;0.094;0.105;0.104;0.224;0.254;0.135;0.171;0.158;0.101;0.143;0.088 -0.226;0.534;0.135;1.571;0.925;0.243;1.007;0.127;0.03;-0.474;-0.889;-1.159;-0.295;-0.587;-0.354;-0.877;-0.236;0.342;0.244;0.312;-0.434;0.293;0.283;1.092;1.191;1.113;1.514;0.936;1.073;0.218;-0.728;-0.268;-0.337;2.247;2.882;0.304;0.89;0.72;-0.342;-0.259;-0.667 0.925;0.897;0.931;0.971;0.96;0.979;0.926;0.911;0.891;0.913;0.971;0.953;0.905;0.937;0.963;0.956;0.959;0.917;0.959;0.916;0.974;0.927;0.941;0.972;0.901;0.908;0.935;0.962;0.945;0.953;0.963;0.95;0.941;0.905;0.925;0.953;0.973;0.909;0.953;0.914;0.921 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.77;24.82;24.79;25.59;27.91;27.1;29.78;29.97;28.95;28.93;27.97;24.98;26.7;28.08;30.1;26.03;29.84;32.6;32.62;30.82;27.3;23.72;24.55;24.16;25.52;24.09;24.42;23.95;23.63;22.64;24.56;23.82;25.24;24.91;23.48;24.12;26.21;26.65;26.03;21.87;22.32;23.17;21.86;21.9;22.53;24.15;22.32;22.24;25.31;24.3;29.12;21.26;22.29;23.23;25.15;23.65;21.04;19.73;31.67;33.9;36.7;43.21;34.99;33.06;32.25;34.02;43.14;42.14;44.89;41.82;42.43;41.96;39.48;41.62;28.81;29.36;28.09;24.53;30.47;31.02;33.93;36.6;35.71;33.87;28.36;30.71;31.46;32.6;29.77;29.31;25.34;25.77;30.63;29.66;28.71;27.44;27.83;26.85;26.13;28.49;26.67;28.95;27.94;26.52;26.72;27.16;23.98;27.59;24.0;22.36;20.79;25.49;27.1;25.99;21.12;27.88;29.78;29.45;24.33;24.21;26.28;25.86;24.75;26.78;24.75;22.96;24.3;24.62;22.81;23.19;23.7;22.26;21.93;20.71;22.29;23.31;24.49;23.16;21.57;26.28;28.64;22.86;28.27;22.3;24.1;25.57;22.95;24.98;26.88;25.72;27.96;26.68;21.45;22.73;23.37;25.14;21.57;21.73;20.03;22.8;21.32;23.72;25.44;19.88;21.65;21.69;20.99;19.75;21.78;21.64;20.85;21.67;22.2;22.53;22.92;23.33;24.38;23.64;23.55;22.82;21.16;21.29;23.44;22.09;22.68;22.84;27.64;24.51;26.69;19.75;19.07;19.12;22.11;19.18;20.15;19.07;19.43;20.03;19.51;18.97;19.68;20.01;21.16;21.9;23.16;18.35;20.29;21.07;22.41;21.54;19.51;21.69;22.74;26.2;25.81;21.54;21.5;19.26;22.07;20.76;23.07;23.51;21.67;23.32;23.17;22.62;24.4;25.8;23.66;22.41;22.03;26.61;30.16;38.98;24.38;21.73;21.73;23.35;25.27;21.64;21.4;21.5;22.9;25.0;25.43;25.5;23.82;23.52;25.26;26.53;22.11;25.35;23.66;27.75;28.59;25.55;27.12;26.78;26.49;25.96;27.37;26.24;27.59;30.04;29.91;26.1;28.53;29.34;23.13;24.58;26.24;24.32;28.1;32.94;33.98;30.83;32.96;33.52;32.45;33.97;36.99;37.64;43.09;42.82;48.61;54.65;52.86;60.5;62.72;63.63;64.74;25.1;22.27;22.39;20.29;23.62;26.86;26.65;26.16;25.34;28.02;26.31;24.77;19.51;20.49;19.81;21.85;20.21;19.89;19.91;20.31;22.4;19.09;19.9;22.53;23.26;24.68;26.48;25.89;30.43;35.63;30.64;20.96;21.47;22.6;28.53;23.13;21.62;22.44;20.39;20.56;21.37;21.23;27.21;29.73;28.12;27.14;32.6;42.1;42.15;44.88;41.11;26.56;24.61;24.68;21.32;22.81;21.5;22.59;22.71;20.91;23.73;24.19 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;7;7;8;7;7;8;9;9;11;9;12;9;8;10;11;8;9;8;8;15;10;7;12;6;9;9;9;13;10;13;12;13;13;12;9;5;8;10;12 12;8;6;6;7;6;6;7;8;8;10;8;11;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;12;12;11;8;4;7;9;11 12;8;6;6;7;6;6;7;8;8;10;8;11;8;7;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;12;12;11;8;4;7;9;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4I97_A:TYR.4-.;4I97_A:LEU.6-.;4I97_A:SER.9-.;4I97_A:SER.10-.;4I97_A:PRO.11-.;4I97_A:CYS.12-.;4I97_A:SER.14-.;4I97_A:VAL.15-.;4I97_A:LEU.31-.;4I97_A:LEU.33-.;4I97_A:HIS.38-.;4I97_A:LEU.39-.;4I97_A:PHE.43-.;4I97_A:ASN.47-.;4I97_A:PRO.48-.;4I97_A:GLN.49-.;4I97_A:HIS.50-.;4I97_A:THR.51-.;4I97_A:ILE.52-.;4I97_A:PRO.53-.;4I97_A:THR.54-.;4I97_A:TRP.63-.;4I97_A:GLU.64-.;4I97_A:SER.65-.;4I97_A:ARG.66-.;4I97_A:ALA.67-.;4I97_A:ILE.68-.;4I97_A:ASP.100-.;4I97_A:MET.101-.;4I97_A:TYR.105-.;4I97_A:GLN.106-.;4I97_A:TYR.113-.;4I97_A:PHE.117-.;4I97_A:TYR.206-.;4I97_B:TYR.98-.;4I97_B:PHE.99-.;4I97_B:MET.101-.;4I97_B:GLY.102-.;4I97_B:THR.103-.;4I97_B:LYS.129-.;4I97_B:PHE.136-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 20.4;20.85;20.77;22.96;23.46;20.3;24.12;26.02;26.68;27.72;30.56;30.55;31.05;35.98;49.54;27.94;29.67;31.18;34.75;27.3 20.399999618530273;20.849998474121094;20.770000457763672;22.959999084472656;23.459999084472656;20.299999237060547;24.1200008392334;26.020000457763672;26.68000030517578;27.720001220703125;30.559999465942383;30.549999237060547;31.049999237060547;35.980003356933594;49.540000915527344;27.940000534057617;29.670000076293945;31.18000030517578;34.75;27.299999237060547 22.8799991607666;22.959999084472656;22.8799991607666;22.85999870300293;22.660000801086426;24.09000015258789;23.479999542236328;25.190001487731934;25.85999870300293;25.720001220703125;26.2450008392334;26.68000030517578;26.68000030517578;26.68000030517578;29.84000015258789;27.089999198913574;28.09000015258789;27.510000228881836;26.280000686645508;28.09000015258789 False 20.0 20.0 0.0 0.2307541370391845 0.706143856048584 2.15 0.2732 0.2193 2.5 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.22 3.62 3574.0 1.2624155941638089 31.95977181272738 29.34000015258789 2.15 2.15 4.3 4I97 True 0.0539 False False 4I97_GSH_C 4i97 2012-12-04 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.15 4i97__1__1.A__1.C 4i97 1 artifact 18 12 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.C A 2 4i97__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 34.50675;-10.192450000000001;24.1004 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 12 1.A_38_type:hydrogen_bonds__donortype:O.co2__acceptortype:Nar__protisdon:False__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_52_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_64_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.F;1.E B;A 3;3 1.A_52_51;1.A_66_65;1.A_65_64;1.A_50_49;1.A_38_37;1.A_64_63 1.A_6_5;1.A_9_8;1.A_11_10;1.A_33_32;1.A_38_37;1.A_39_38;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_63_62;1.A_64_63;1.A_65_64;1.A_66_65;1.A_101_100;1.A_113_112;1.B_98_97 15.0 0.94 18.0 1.41 23.0 ['CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['367', '117'] ['64.39', '111.08'] ['36.05', '18.57'] ['0.33', '5.71'] ['3.54', '2.56'] ['155.26', '-178.47'] ['CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2', 'O31,C3,CA3', 'O32,C3,CA3'] ['34', '34', '655', '303', '303'] ['111.28', '114.19', '121.37', '122.68', '112.74'] ['1.43', '1.12', '2.48', '4.04', '3.47'] ['1.10', '0.09', '0.01', '0.01', '0.16'] ['-2.45', '2.30', '2.04', '-2.06', '2.20'] ['107.79', '116.78', '126.42', '114.36', '120.39'] ['HB23'] ['2.20'] ['0.42'] ['9'] Fail GSH -1973878 29 4I97__D__GSH__A 0.893 0.162 32.5 1.0 40.0 1.0 B 301.0 D 2.0 . A True 0.146;0.196;0.175;0.165;0.135;0.129;0.098;0.12;0.134;0.161;0.182;0.176;0.223;0.2;0.099;0.214;0.22;0.191;0.219;0.171;0.146;0.095;0.097;0.132;0.1;0.174;0.111;0.095;0.11;0.164;0.154;0.199;0.149;0.189;0.147;0.171;0.096;0.102;0.138;0.239;0.126;0.174 0.043;1.655;1.13;0.838;0.287;-0.451;-0.461;-0.171;0.203;0.665;1.117;1.616;1.725;1.538;-0.595;1.724;1.674;1.277;1.59;0.857;0.531;-0.54;-0.684;0.132;-0.36;0.941;-0.126;-0.453;-0.096;0.106;0.545;0.762;0.612;1.248;0.221;0.89;-0.459;-0.61;0.429;2.452;0.118;1.19 0.927;0.954;0.939;0.876;0.941;0.946;0.943;0.934;0.955;0.959;0.914;0.955;0.831;0.944;0.923;0.844;0.921;0.899;0.9;0.92;0.857;0.922;0.924;0.935;0.942;0.865;0.945;0.953;0.963;0.959;0.939;0.931;0.981;0.921;0.961;0.973;0.946;0.928;0.905;0.868;0.904;0.857 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.12;23.76;23.81;25.78;25.14;27.08;28.78;30.58;22.1;19.33;21.08;20.04;19.64;22.5;25.22;25.19;26.32;25.2;25.65;27.68;26.94;19.51;20.43;19.78;15.61;21.84;21.96;21.97;21.89;24.3;22.6;24.26;19.92;22.09;25.17;21.14;22.06;24.24;24.41;25.12;25.59;22.4;20.95;26.3;30.94;27.9;24.92;34.66;40.6;46.12;49.33;48.92;28.15;27.52;26.66;25.62;27.77;26.99;28.82;31.79;28.59;28.64;31.02;36.83;34.34;36.4;37.39;37.15;38.71;37.54;35.41;27.02;26.65;26.19;25.26;29.85;28.85;26.92;25.6;26.1;26.29;24.02;29.18;27.77;26.64;28.22;23.77;26.24;28.11;27.74;27.89;24.83;22.67;22.83;26.25;29.61;24.33;26.41;26.34;30.72;27.78;34.51;22.78;23.45;24.64;22.05;23.8;23.56;21.65;38.97;38.44;40.38;38.51;38.38;40.18;36.65;33.61;43.53;42.18;41.99;46.22;39.27;35.6;28.97;34.08;44.88;49.33;49.85;50.01;46.72;47.29;52.64;48.95;47.26;46.46;44.09;47.41;46.45;46.78;45.45;40.07;38.53;43.09;43.86;46.14;47.9;49.25;49.72;49.52;47.41;49.66;47.42;44.97;46.57;44.31;42.23;44.12;38.65;37.24;33.84;36.5;35.11;37.22;31.53;33.62;34.06;30.32;34.0;33.39;29.79;24.86;32.83;33.51;30.75;31.51;34.97;29.83;27.37;25.11;24.29;24.06;29.33;31.43;31.85;27.69;30.55;27.7;28.26;29.82;27.54;25.75;29.87;29.77;30.29;29.61;33.56;28.96;28.64;27.73;28.64;29.24;26.38;30.06;31.63;30.1;32.26;25.12;25.4;27.0;24.88;26.32;24.78;26.43;24.83;23.59;25.09;25.26;23.43;22.14;20.21;26.06;27.17;25.16;27.03;27.4;29.18;28.43;28.62;30.35;29.8;30.35;29.95;30.17;31.12;24.73;24.52;24.19;27.56;24.89;26.22;27.82;25.11;26.12;24.37;23.25;24.52;23.38;24.02;22.82;24.12;22.43;25.67;23.57;23.29;21.04;22.57;24.22;25.22;22.51;23.67;25.67;24.03;23.85;26.27;24.73;25.02;25.05;27.31;31.07;26.24;24.8;22.68;24.66;19.26;22.78;20.68;21.91;23.9;23.25;22.93;22.03;22.53;23.26;24.68;26.48;25.89;30.43;35.63;30.64;24.62;24.62;25.66;26.32;26.29;25.22;25.35;26.41;26.48;25.22;27.64;33.01;26.33;27.28;27.39;28.38;27.79;28.9;34.65;32.63;38.4;39.61;40.19;44.25;37.82;38.92;41.33;39.9;47.43;38.12;41.98;41.45;43.54;50.9;55.23;56.9;62.13;52.61;53.43;53.1;53.11;57.48;56.18;54.24;37.96;31.12;32.57;37.18;33.32;35.7;41.99;39.12;41.75;41.49;40.71;43.48;48.12;48.03;50.58;50.37;56.68;59.38;55.66;63.03;61.08;66.08;63.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;12;5;8;10;12;9;7;7;8;7;7;8;9;9;7;5;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;9;9;13;10;13;12;12;13 9;12;11;4;7;9;11;8;6;6;7;6;6;7;8;8;6;4;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;11;12 9;12;11;4;7;9;11;8;6;6;7;6;6;7;8;8;6;4;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4I97_A:GLN.95-.;4I97_A:TYR.98-.;4I97_A:PHE.99-.;4I97_A:GLY.102-.;4I97_A:THR.103-.;4I97_A:LYS.129-.;4I97_A:PHE.136-.;4I97_B:LEU.6-.;4I97_B:SER.9-.;4I97_B:SER.10-.;4I97_B:PRO.11-.;4I97_B:CYS.12-.;4I97_B:SER.14-.;4I97_B:VAL.15-.;4I97_B:LEU.31-.;4I97_B:LEU.33-.;4I97_B:SER.34-.;4I97_B:GLY.36-.;4I97_B:HIS.38-.;4I97_B:LEU.39-.;4I97_B:PHE.43-.;4I97_B:ASN.47-.;4I97_B:GLN.49-.;4I97_B:HIS.50-.;4I97_B:THR.51-.;4I97_B:ILE.52-.;4I97_B:PRO.53-.;4I97_B:THR.54-.;4I97_B:TRP.63-.;4I97_B:GLU.64-.;4I97_B:SER.65-.;4I97_B:ARG.66-.;4I97_B:ALA.67-.;4I97_B:ILE.68-.;4I97_B:ASP.100-.;4I97_B:MET.101-.;4I97_B:TYR.105-.;4I97_B:GLN.106-.;4I97_B:TYR.113-.;4I97_B:PHE.117-.;4I97_B:PHE.203-.;4I97_B:TYR.206-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 21.24;22.77;24.08;21.85;23.51;25.66;27.84;30.34;28.3;33.17;40.59;38.98;38.81;43.82;54.84;44.04;45.77;47.5;49.54;46.4 21.240001678466797;22.770000457763672;24.079999923706055;21.849998474121094;23.510000228881836;25.65999984741211;27.84000015258789;30.34000015258789;28.299999237060547;33.16999816894531;40.59000015258789;38.980003356933594;38.80999755859375;43.81999969482422;54.84000015258789;44.040000915527344;45.77000045776367;47.5;49.540000915527344;46.400001525878906 25.11500072479248;25.329999923706055;25.725000381469727;26.010000228881836;25.329999923706055;26.220001220703125;27.199999809265137;27.824999809265137;27.975000381469727;28.964999198913574;29.809999465942383;30.100000381469727;30.549999237060547;29.849998474121094;38.32499885559082;31.630001068115234;33.560001373291016;31.739999771118164;30.549999237060547;35.28499984741211 False 20.0 20.0 0.0 0.2284014225006103 0.706143856048584 2.15 0.2732 0.2193 2.5 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.22 3.62 3574.0 1.2624155941638089 31.95977181272738 29.34000015258789 2.15 2.15 4.3 4I97 True 0.0539 False False 4I97_GSH_D 4i97 2012-12-04 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.15 4i97__1__1.B__1.D 4i97 1 artifact 18 11 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.D B 2 4i97__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 36.20934999999999;7.151000000000001;9.116100000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 11 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.F B 3 1.B_66_65;1.B_65_64;1.B_64_63;1.B_52_51;1.B_38_37;1.B_50_49 1.A_98_97;1.B_9_8;1.B_11_10;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_101_100;1.B_113_112;1.B_206_205 15.0 0.77 18.0 0.94 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['112.18'] ['18.57'] ['6.81'] ['2.56'] ['-179.57'] ['O32,C3,CA3'] ['303'] ['112.74'] ['3.47'] ['0.02'] ['2.07'] ['119.93'] Fail GSH -1973879 30 4I97__D__GSH__B 0.893 0.162 32.5 1.0 40.0 1.0 B 301.0 D 2.0 . B False 0.146;0.196;0.175;0.165;0.135;0.129;0.098;0.12;0.134;0.161;0.182;0.176;0.223;0.2;0.099;0.214;0.22;0.191;0.219;0.171;0.146;0.095;0.097;0.132;0.1;0.174;0.111;0.095;0.11;0.164;0.154;0.199;0.149;0.189;0.147;0.171;0.096;0.102;0.138;0.239;0.126;0.174 0.043;1.655;1.13;0.838;0.287;-0.451;-0.461;-0.171;0.203;0.665;1.117;1.616;1.725;1.538;-0.595;1.724;1.674;1.277;1.59;0.857;0.531;-0.54;-0.684;0.132;-0.36;0.941;-0.126;-0.453;-0.096;0.106;0.545;0.762;0.612;1.248;0.221;0.89;-0.459;-0.61;0.429;2.452;0.118;1.19 0.927;0.954;0.939;0.876;0.941;0.946;0.943;0.934;0.955;0.959;0.914;0.955;0.831;0.944;0.923;0.844;0.921;0.899;0.9;0.92;0.857;0.922;0.924;0.935;0.942;0.865;0.945;0.953;0.963;0.959;0.939;0.931;0.981;0.921;0.961;0.973;0.946;0.928;0.905;0.868;0.904;0.857 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.12;23.76;23.81;25.78;25.14;27.08;28.78;30.58;22.1;19.33;21.08;20.04;19.64;22.5;25.22;25.19;26.32;25.2;25.65;27.68;26.94;19.51;20.43;19.78;15.61;21.84;21.96;21.97;21.89;24.3;22.6;24.26;19.92;22.09;25.17;21.14;22.06;24.24;24.41;25.12;25.59;22.4;20.95;26.3;30.94;27.9;24.92;34.66;40.6;46.12;49.33;48.92;28.15;27.52;26.66;25.62;27.77;26.99;28.82;31.79;28.59;28.64;31.02;36.83;34.34;36.4;37.39;37.15;38.71;37.54;35.41;27.02;26.65;26.19;25.26;29.85;28.85;26.92;25.6;26.1;26.29;24.02;29.18;27.77;26.64;28.22;23.77;26.24;28.11;27.74;27.89;24.83;22.67;22.83;26.25;29.61;24.33;26.41;26.34;30.72;27.78;34.51;22.78;23.45;24.64;22.05;23.8;23.56;21.65;38.97;38.44;40.38;38.51;38.38;40.18;36.65;33.61;43.53;42.18;41.99;46.22;39.27;35.6;28.97;34.08;44.88;49.33;49.85;50.01;46.72;47.29;52.64;48.95;47.26;46.46;44.09;47.41;46.45;46.78;45.45;40.07;38.53;43.09;43.86;46.14;47.9;49.25;49.72;49.52;47.41;49.66;47.42;44.97;46.57;44.31;42.23;44.12;38.65;37.24;33.84;36.5;35.11;37.22;31.53;33.62;34.06;30.32;34.0;33.39;29.79;24.86;32.83;33.51;30.75;31.51;34.97;29.83;27.37;25.11;24.29;24.06;29.33;31.43;31.85;27.69;30.55;27.7;28.26;29.82;27.54;25.75;29.87;29.77;30.29;29.61;33.56;28.96;28.64;27.73;28.64;29.24;26.38;30.06;31.63;30.1;32.26;25.12;25.4;27.0;24.88;26.32;24.78;26.43;24.83;23.59;25.09;25.26;23.43;22.14;20.21;26.06;27.17;25.16;27.03;27.4;29.18;28.43;28.62;30.35;29.8;30.35;29.95;30.17;31.12;24.73;24.52;24.19;27.56;24.89;26.22;27.82;25.11;26.12;24.37;23.25;24.52;23.38;24.02;22.82;24.12;22.43;25.67;23.57;23.29;21.04;22.57;24.22;25.22;22.51;23.67;25.67;24.03;23.85;26.27;24.73;25.02;25.05;27.31;31.07;26.24;24.8;22.68;24.66;19.26;22.78;20.68;21.91;23.9;23.25;22.93;22.03;22.53;23.26;24.68;26.48;25.89;30.43;35.63;30.64;24.62;24.62;25.66;26.32;26.29;25.22;25.35;26.41;26.48;25.22;27.64;33.01;26.33;27.28;27.39;28.38;27.79;28.9;34.65;32.63;38.4;39.61;40.19;44.25;37.82;38.92;41.33;39.9;47.43;38.12;41.98;41.45;43.54;50.9;55.23;56.9;62.13;52.61;53.43;53.1;53.11;57.48;56.18;54.24;37.96;31.12;32.57;37.18;33.32;35.7;41.99;39.12;41.75;41.49;40.71;43.48;48.12;48.03;50.58;50.37;56.68;59.38;55.66;63.03;61.08;66.08;63.55 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;13;12;5;8;10;12;9;7;7;8;7;7;8;9;9;7;5;11;9;12;9;10;11;8;9;8;8;15;10;7;12;6;9;9;9;13;10;13;12;12;13 9;12;11;4;7;9;11;8;6;6;7;6;6;7;8;8;6;4;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;11;12 9;12;11;4;7;9;11;8;6;6;7;6;6;7;8;8;6;4;10;8;11;8;9;10;7;8;7;7;14;9;6;11;5;8;8;8;12;9;12;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4I97_A:GLN.95-.;4I97_A:TYR.98-.;4I97_A:PHE.99-.;4I97_A:GLY.102-.;4I97_A:THR.103-.;4I97_A:LYS.129-.;4I97_A:PHE.136-.;4I97_B:LEU.6-.;4I97_B:SER.9-.;4I97_B:SER.10-.;4I97_B:PRO.11-.;4I97_B:CYS.12-.;4I97_B:SER.14-.;4I97_B:VAL.15-.;4I97_B:LEU.31-.;4I97_B:LEU.33-.;4I97_B:SER.34-.;4I97_B:GLY.36-.;4I97_B:HIS.38-.;4I97_B:LEU.39-.;4I97_B:PHE.43-.;4I97_B:ASN.47-.;4I97_B:GLN.49-.;4I97_B:HIS.50-.;4I97_B:THR.51-.;4I97_B:ILE.52-.;4I97_B:PRO.53-.;4I97_B:THR.54-.;4I97_B:TRP.63-.;4I97_B:GLU.64-.;4I97_B:SER.65-.;4I97_B:ARG.66-.;4I97_B:ALA.67-.;4I97_B:ILE.68-.;4I97_B:ASP.100-.;4I97_B:MET.101-.;4I97_B:TYR.105-.;4I97_B:GLN.106-.;4I97_B:TYR.113-.;4I97_B:PHE.117-.;4I97_B:PHE.203-.;4I97_B:TYR.206-. 0.0 0.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 19.15;20.94;21.94;19.91;22.17;23.68;24.81;27.06;26.96;28.26;33.13;31.89;31.76;34.47;39.81;34.16;35.96;38.08;39.38;37.53 21.240001678466797;22.770000457763672;24.079999923706055;21.849998474121094;23.510000228881836;25.65999984741211;27.84000015258789;30.34000015258789;28.299999237060547;33.16999816894531;40.59000015258789;38.980003356933594;38.80999755859375;43.81999969482422;54.84000015258789;44.040000915527344;45.77000045776367;47.5;49.540000915527344;46.400001525878906 25.11500072479248;25.329999923706055;25.725000381469727;26.010000228881836;25.329999923706055;26.220001220703125;27.199999809265137;27.824999809265137;27.975000381469727;28.964999198913574;29.809999465942383;30.100000381469727;30.549999237060547;29.849998474121094;38.32499885559082;31.630001068115234;33.560001373291016;31.739999771118164;30.549999237060547;35.28499984741211 False 20.0 20.0 0.0 0.2323977947235107 0.706143856048584 2.15 0.2732 0.2193 2.5 0.24 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.22 3.62 3574.0 1.2624155941638089 31.95977181272738 29.34000015258789 2.15 2.15 4.3 4I97 True 0.0539 False False 4I97_GSH_D 4i97 2012-12-04 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.15 4i97__1__1.B__1.D 4i97 1 artifact 18 11 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.D B 2 4i97__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 36.20934999999999;7.151000000000001;9.116100000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 18 11 1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_66_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_38_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.A;1.B A;B 1;1 208;208 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF02798,Pfam__PF00043,UniProt__R4S8C5 1.F B 3 1.B_66_65;1.B_65_64;1.B_64_63;1.B_52_51;1.B_38_37;1.B_50_49 1.A_98_97;1.B_9_8;1.B_11_10;1.B_33_32;1.B_38_37;1.B_39_38;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_63_62;1.B_64_63;1.B_65_64;1.B_66_65;1.B_101_100;1.B_113_112;1.B_206_205 15.0 0.96 18.0 1.49 23.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1'] ['42', '47'] ['65.13', '44.33'] ['26.83', '23.93'] ['10.21', '4.99'] ['0.00', '2.13'] ['-147.97', '90.57'] ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.00'] ['2.16'] ['1.55'] ['O12,C1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2'] ['639', '34', '34'] ['113.38', '111.28', '114.19'] ['3.41', '1.43', '1.12'] ['0.11', '1.65', '1.47'] ['2.06', '3.27', '3.52'] ['120.39', '115.95', '118.15'] Fail GSH -1977074 1139 1F3A__C__GSH 0.946 0.112 21.96 1.0 20.0 1.0 A 224.0 C 2.0 . True 0.098;0.104;0.086;0.116;0.118;0.176;0.127;0.176;0.094;0.106;0.209;0.12;0.09;0.084;0.092;0.087;0.092;0.101;0.084;0.096;0.072;0.107;0.122;0.106;0.072;0.118;0.15;0.234;0.515;0.412;0.125;0.106;0.098;0.16;0.066;0.144;0.155;0.107;0.092 -0.205;0.025;-0.443;-0.241;0.284;0.687;0.362;1.461;-0.411;-0.139;0.956;-0.38;-0.497;-0.49;-0.429;-0.644;-0.36;-0.081;-0.489;-0.362;-0.611;-0.334;0.323;-0.396;-0.611;0.137;0.123;2.991;5.37;6.849;-0.102;-0.499;-0.073;1.069;-0.844;0.038;0.362;-0.381;-0.25 0.966;0.967;0.968;0.968;0.982;0.91;0.988;0.982;0.952;0.944;0.906;0.945;0.981;0.969;0.967;0.968;0.97;0.969;0.976;0.963;0.987;0.962;0.968;0.966;0.988;0.974;0.933;0.811;0.658;0.809;0.955;0.982;0.985;0.937;0.98;0.916;0.94;0.952;0.968 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.91;17.86;17.79;18.21;18.41;20.27;22.52;22.06;19.37;20.06;15.19;17.54;18.0;19.36;16.54;16.44;17.52;12.94;13.75;16.04;16.15;17.54;19.56;21.89;21.58;18.11;23.47;27.03;25.59;28.52;28.66;26.39;28.31;16.49;17.23;14.91;17.37;17.28;16.31;15.68;16.51;19.14;15.97;15.65;17.44;17.17;18.11;17.68;17.92;17.76;13.73;13.22;22.12;27.58;33.73;36.97;40.27;38.88;43.83;12.63;9.83;8.01;9.29;11.78;9.97;13.79;10.68;12.44;10.34;8.87;10.52;12.77;15.32;8.96;11.02;23.71;23.48;24.82;23.13;20.26;18.87;22.41;16.63;27.52;27.08;29.8;31.25;25.58;22.47;23.78;23.6;32.73;34.21;33.83;33.34;37.33;40.72;43.4;44.46;43.39;27.89;27.18;29.89;28.34;24.98;21.49;21.06;22.99;21.8;17.87;16.59;15.79;16.71;16.44;15.02;16.08;13.37;11.89;14.99;14.7;14.09;16.5;14.7;15.75;14.12;10.06;12.85;14.9;14.68;16.0;15.25;17.41;17.99;24.33;21.32;24.21;13.29;13.31;14.26;12.21;13.23;17.04;13.63;13.98;16.53;15.34;13.25;11.07;14.74;15.4;13.22;14.45;13.04;13.84;17.53;13.67;14.05;15.66;16.23;15.22;14.98;14.8;15.06;13.3;17.13;16.63;16.28;15.95;12.83;14.4;14.82;13.86;14.47;15.2;12.47;11.93;11.04;13.93;15.56;12.76;9.51;11.47;9.12;10.53;11.2;9.65;12.73;14.07;14.28;11.84;12.37;11.71;14.32;15.88;13.81;14.66;9.06;9.38;8.54;8.9;9.13;6.6;16.6;16.49;22.71;26.36;25.14;8.91;8.35;9.43;7.3;11.04;11.76;8.89;9.18;12.23;11.73;10.5;10.73;7.42;11.45;11.97;12.85;13.36;18.33;24.98;32.36;33.45;34.68;47.28;46.65;47.93;47.16;45.48;42.4;41.78;41.52;40.5;39.69;40.03;49.33;48.82;49.05;48.56;49.37;49.0;49.92;51.2;50.78;47.82;47.34;47.78;47.19;46.87;46.62;44.87;45.51;6.01;5.69;8.85;8.59;6.43;6.79;14.09;13.1;18.84;24.25;20.41;10.78;9.17;10.37;10.05;9.82;9.93;11.0;11.54;11.38;9.12;9.13;11.31;12.27;12.98;13.0;14.39;12.99;18.84;24.78;24.84;23.72;11.86;10.12;13.21;13.56;11.15;17.11;12.5;14.88;17.07;18.84;17.96;18.22;19.9;28.88;33.52;33.85;36.85;22.11;20.38;16.49;16.55;21.21;25.63;28.86;31.42;33.67;32.97;34.28;20.59;18.09;16.22;18.66;19.48;24.15;30.89;31.81;30.58;31.78;31.31;14.76;14.7;15.09;15.49;14.81;15.32;16.81;14.65;17.15;15.42;17.33;17.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;13;12;12;5;12;9;9;9;9;10;10;9;12;9;10;8;8;9;9;6;10;8;12;6;9;10;12;10;9;12;10;5;9;9;10;12;12;13 10;12;11;11;4;11;8;8;8;8;9;9;8;11;8;9;7;7;8;8;5;9;7;11;5;8;9;11;9;8;11;9;4;8;8;9;11;11;12 10;12;11;11;4;11;8;8;8;8;9;9;8;11;8;9;7;7;8;8;5;9;7;11;5;8;9;11;9;8;11;9;4;8;8;9;11;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1F3A_A:HIS.7-.;1F3A_A:TYR.8-.;1F3A_A:PHE.9-.;1F3A_A:ARG.12-.;1F3A_A:GLY.13-.;1F3A_A:ARG.14-.;1F3A_A:MET.15-.;1F3A_A:ILE.18-.;1F3A_A:ILE.34-.;1F3A_A:LEU.40-.;1F3A_A:GLU.41-.;1F3A_A:LYS.44-.;1F3A_A:LEU.49-.;1F3A_A:PHE.51-.;1F3A_A:ASP.52-.;1F3A_A:GLN.53-.;1F3A_A:VAL.54-.;1F3A_A:PRO.55-.;1F3A_A:MET.56-.;1F3A_A:LEU.64-.;1F3A_A:ALA.65-.;1F3A_A:GLN.66-.;1F3A_A:THR.67-.;1F3A_A:ARG.68-.;1F3A_A:ALA.69-.;1F3A_A:ILE.70-.;1F3A_A:GLU.103-.;1F3A_A:PHE.219-.;1F3A_A:LYS.220-.;1F3A_A:ILE.221-.;1F3A_B:ARG.68-.;1F3A_B:GLU.96-.;1F3A_B:GLY.97-.;1F3A_B:LEU.99-.;1F3A_B:ASP.100-.;1F3A_B:GLU.103-.;1F3A_B:ARG.126-.;1F3A_B:ARG.130-.;1F3A_B:TYR.131-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 11.19;14.33;16.15;14.88;16.51;13.61;14.14;17.05;16.32;19.79;23.71;22.43;23.87;27.55;38.68;26.79;29.5;30.65;30.8;31.27 11.190000534057617;14.329999923706055;16.149999618530273;14.880000114440918;16.510000228881836;13.610000610351562;14.140000343322754;17.049999237060547;16.31999969482422;19.790000915527344;23.71000099182129;22.43000030517578;23.869998931884766;27.549999237060547;38.68000030517578;26.790000915527344;29.5;30.649999618530273;30.799999237060547;31.270000457763672 14.739999771118164;14.470000267028809;14.260000228881836;14.130000591278076;14.325000286102295;15.500000476837158;15.399999618530273;16.190000534057617;16.510000228881836;16.380000114440918;17.530000686645508;17.530000686645508;16.83500099182129;17.520000457763672;17.369998931884766;22.114999771118164;23.780000686645508;23.824999809265137;24.65499973297119;23.71000099182129 False 20.0 20.0 0.0 0.279449462890625 0.4951953887939453 1.9 0.248 0.191 11.26 1.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.42 8.64 4049.0 2.039704373753535 22.736283120475424 20.059999465942383 1.9 1.9 ? 1F3A True 0.0569999999999999 False False 1F3A_GSH_C 1f3a 2000-06-01 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 1f3a__1__1.A_1.B__1.C 1f3a 1 artifact 19 17 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.C A 2 1f3a__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 25.956;-10.152550000000002;7.371600000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 19 17 1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_53_type:hydrophobic_contacts;1.A_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_14_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_100_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.B_126_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_130_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.E;1.F A;B 3;3 1.A_66_65;1.A_67_66;1.A_53_52;1.A_14_13;1.A_68_67;1.A_54_53;1.A_44_43;1.B_130_129;1.B_100_99;1.B_126_125 1.A_8_7;1.A_9_8;1.A_14_13;1.A_40_39;1.A_44_43;1.A_49_48;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_55_54;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.B_96_95;1.B_100_99;1.B_126_125;1.B_130_129 15.0 2.34 18.0 2.77 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.98'] ['18.38'] ['0.14'] ['4.63'] ['132.69'] ['CG1,CD1', 'OE1,CD1', 'CD1,N2', 'CA2,N2', 'CA2,C2', 'CB2,CA2', 'CA3,N3', 'O31,C3'] ['2693', '10000', '1901', '6970', '3516', '34', '2584', '9832'] ['1.51', '1.23', '1.34', '1.45', '1.52', '1.53', '1.45', '1.22'] ['0.02', '0.02', '0.02', '0.02', '0.03', '0.01', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.03', '0.00', '0.00'] ['-2.29', '2.67', '3.94', '2.47', '3.58', '5.60', '2.64', '2.01'] ['1.47', '1.28', '1.42', '1.51', '1.62', '1.59', '1.52', '1.28'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '639', '7200', '29', '3342', '3515', '1637', '34'] ['110.17', '113.38', '124.09', '113.84', '111.16', '120.45', '122.99', '114.19'] ['2.62', '3.41', '2.27', '2.33', '2.72', '2.10', '2.15', '1.12'] ['4.37', '0.05', '0.52', '3.47', '0.03', '0.05', '0.86', '2.90'] ['-3.84', '2.50', '-6.65', '-3.25', '-2.31', '-4.70', '5.22', '-5.34'] ['100.10', '121.91', '109.00', '106.27', '104.86', '110.56', '134.21', '108.19'] Fail GSH -1977075 1140 1F3A__D__GSH 0.939 0.105 22.64 1.0 20.0 1.0 B 226.0 D 2.0 . True 0.106;0.106;0.114;0.129;0.072;0.087;0.15;0.094;0.127;0.087;0.08;0.085;0.085;0.093;0.14;0.132;0.172;0.076;0.075;0.144;0.102;0.091;0.098;0.098;0.089;0.088;0.075;0.103;0.106;0.073;0.112;0.103;0.125;0.078;0.133;0.144;0.354;nan -0.396;-0.499;0.213;0.376;-0.748;-0.564;0.123;-0.582;-0.071;-0.365;-0.521;-0.411;-0.466;-0.162;0.13;0.461;1.37;-0.822;-0.832;0.038;-0.642;-0.474;-0.165;-0.333;-0.613;-0.449;-0.567;-0.113;-0.139;-0.591;-0.256;-0.049;-0.102;-0.489;0.479;0.038;5.775;nan 0.966;0.982;0.987;0.96;0.985;0.985;0.933;0.968;0.916;0.973;0.972;0.976;0.955;0.978;0.925;0.988;0.965;0.962;0.977;0.938;0.954;0.961;0.963;0.966;0.973;0.968;0.979;0.987;0.978;0.989;0.974;0.973;0.955;0.986;0.984;0.916;0.677;nan 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.0 9.06;9.38;8.54;8.9;9.13;6.6;16.6;16.49;22.71;26.36;25.14;10.92;7.59;7.86;8.69;10.56;10.93;10.21;12.52;12.38;8.66;8.21;7.22;11.03;10.52;12.9;10.12;9.56;12.38;19.74;19.7;21.51;11.28;9.36;10.0;8.58;11.49;16.84;10.3;15.23;12.25;11.74;10.84;13.29;11.74;13.21;11.61;13.12;11.45;11.97;12.85;13.36;18.33;24.98;32.36;33.45;34.68;15.92;14.85;12.61;11.83;18.21;21.64;27.5;31.51;33.78;31.99;33.82;18.92;18.69;17.02;16.5;17.37;21.31;26.2;23.85;25.47;27.18;21.11;15.27;13.01;14.06;17.3;14.69;10.2;11.64;12.18;10.71;13.53;13.84;16.41;16.58;16.35;14.94;12.51;14.48;13.53;14.94;12.72;12.19;12.84;15.18;16.65;17.37;18.03;11.61;14.92;16.38;15.0;17.44;17.76;17.03;18.79;17.93;18.74;18.87;15.64;19.9;23.99;20.84;18.84;22.94;21.78;19.85;16.63;15.61;16.16;13.56;14.21;13.87;13.18;16.44;19.94;23.12;31.79;38.64;41.02;42.45;43.87;12.85;10.16;8.26;8.27;8.93;6.95;11.47;11.0;8.68;5.89;7.45;9.6;6.88;5.74;3.94;9.6;20.7;20.62;22.68;21.54;18.92;19.26;16.16;16.99;18.23;16.99;19.88;19.01;18.16;16.68;14.48;19.51;19.68;22.48;20.76;21.68;28.39;33.89;38.43;37.76;37.16;16.63;16.28;19.19;18.0;16.69;17.65;21.64;19.16;17.8;14.56;12.01;15.6;14.02;10.5;13.09;13.44;14.11;11.5;12.74;12.66;13.3;14.73;13.64;11.42;15.28;11.2;13.48;14.07;14.67;16.19;14.08;16.62;17.23;20.57;21.17;21.4;13.03;11.74;8.36;8.63;14.39;12.94;13.08;13.49;16.15;10.58;11.46;11.33;12.2;12.11;12.1;11.49;11.02;12.65;14.13;12.64;9.72;13.68;12.88;10.55;8.75;10.95;11.04;11.67;12.53;13.08;12.59;11.37;10.95;11.27;13.77;13.14;13.75;13.74;12.14;10.41;10.29;7.1;8.38;8.59;6.47;6.77;5.7;5.23;7.75;8.16;10.73;12.48;11.24;8.98;7.58;7.18;7.47;8.64;14.56;13.18;6.01;5.69;8.85;8.59;6.43;6.79;14.09;13.1;18.84;24.25;20.41;10.04;6.22;4.07;5.89;8.3;7.45;7.66;8.17;9.38;10.48;8.7;9.93;8.34;17.07;18.84;17.96;18.22;19.9;28.88;33.52;33.85;36.85;47.21;44.9;44.41;46.13;43.72;41.45;40.03;40.7;40.6;39.42;40.3;40.22;36.5;34.84;33.94;35.21;33.0;31.85;31.34;31.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;9;9;9;10;12;12;13;11;13;12;5;12;9;9;9;9;10;10;9;12;9;10;8;8;9;9;6;10;8;12;6;9;10;12;10 11;9;4;8;8;8;9;11;11;12;10;12;11;4;11;8;8;8;8;9;9;8;11;8;9;7;7;8;8;5;9;7;11;5;8;9;11;9 11;9;4;8;8;8;9;11;11;12;10;12;11;4;11;8;8;8;8;9;9;8;11;8;9;7;7;8;8;5;9;7;11;5;8;9;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1F3A_A:ARG.68-.;1F3A_A:GLU.96-.;1F3A_A:GLY.97-.;1F3A_A:LEU.99-.;1F3A_A:ASP.100-.;1F3A_A:LEU.101-.;1F3A_A:GLU.103-.;1F3A_A:ARG.126-.;1F3A_A:ARG.130-.;1F3A_A:TYR.131-.;1F3A_B:HIS.7-.;1F3A_B:TYR.8-.;1F3A_B:PHE.9-.;1F3A_B:GLY.13-.;1F3A_B:ARG.14-.;1F3A_B:MET.15-.;1F3A_B:ILE.18-.;1F3A_B:ILE.34-.;1F3A_B:LEU.40-.;1F3A_B:GLU.41-.;1F3A_B:LYS.44-.;1F3A_B:LEU.49-.;1F3A_B:PHE.51-.;1F3A_B:ASP.52-.;1F3A_B:GLN.53-.;1F3A_B:VAL.54-.;1F3A_B:PRO.55-.;1F3A_B:MET.56-.;1F3A_B:LEU.64-.;1F3A_B:ALA.65-.;1F3A_B:GLN.66-.;1F3A_B:THR.67-.;1F3A_B:ARG.68-.;1F3A_B:ALA.69-.;1F3A_B:ILE.70-.;1F3A_B:GLU.103-.;1F3A_B:PHE.219-.;1F3A_B:LYS.220-. 9.0 1.0 0.0 0.0 0.0 False False D . 2.0 20.0 20.0 0.0 False 11.6;11.92;14.93;10.94;13.19;17.43;17.95;21.0;17.48;20.69;24.02;24.16;24.48;25.69;39.29;29.8;30.39;32.05;34.14;31.75 11.600000381469727;11.920000076293945;14.929999351501465;10.9399995803833;13.190000534057617;17.43000030517578;17.94999885559082;21.0;17.479999542236328;20.690000534057617;24.020000457763672;24.15999984741211;24.479999542236328;25.690000534057617;39.290000915527344;29.799999237060547;30.389999389648438;32.04999923706055;34.13999938964844;31.75 12.90999984741211;12.880000114440918;12.199999809265137;12.199999809265137;12.580000400543213;13.680000305175781;13.974999904632568;15.079999446868896;16.9350004196167;16.190000534057617;17.854999542236328;17.4350004196167;16.635000228881836;17.460000038146973;17.230000495910645;18.84000015258789;19.864998817443848;21.239999771118164;21.170000076293945;20.84500026702881 False 20.0 20.0 0.0 0.1986083984375 0.4951953887939453 1.9 0.248 0.191 11.26 1.37 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.42 8.64 4049.0 2.039704373753535 22.736283120475424 20.059999465942383 1.9 1.9 ? 1F3A True 0.0569999999999999 False False 1F3A_GSH_D 1f3a 2000-06-01 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 1f3a__1__1.A_1.B__1.D 1f3a 1 artifact 18 16 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.D B 2 1f3a__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 19.14925;10.6744;11.659 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 18 16 1.A_100_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_126_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_130_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_53_type:hydrophobic_contacts;1.B_53_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_53_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.B_68_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_44_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_14_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8037547,SCOP2B__8044396,Pfam__PF02798,Pfam__PF00043,UniProt__P13745 1.E;1.F A;B 3;3 1.A_126_125;1.A_130_129;1.A_100_99;1.B_68_67;1.B_66_65;1.B_14_13;1.B_53_52;1.B_54_53;1.B_44_43;1.B_67_66 1.A_96_95;1.A_100_99;1.A_126_125;1.A_130_129;1.B_8_7;1.B_9_8;1.B_14_13;1.B_40_39;1.B_44_43;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_55_54;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67 16.0 2.18 18.0 2.88 23.0 ['O12,C1', 'OE1,CD1', 'CD1,N2', 'CA2,N2', 'CA2,C2', 'CB2,CA2', 'CA3,N3', 'O31,C3'] ['7199', '10000', '1901', '6970', '3516', '34', '2584', '9832'] ['1.30', '1.23', '1.34', '1.45', '1.52', '1.53', '1.45', '1.22'] ['0.03', '0.02', '0.02', '0.02', '0.03', '0.01', '0.03', '0.03'] ['0.00', '0.00', '0.00', '0.00', '0.00', '0.01', '0.00', '0.00'] ['2.00', '2.68', '2.89', '3.94', '3.65', '3.68', '2.91', '2.18'] ['1.37', '1.28', '1.40', '1.54', '1.62', '1.57', '1.52', '1.29'] ['CB1,CA1,N1', 'O11,C1,CA1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'OE1,CD1,CG1', 'C2,CA2,N2', 'O2,C2,CA2', 'O2,C2,N3', 'CA2,CB2,SG2'] ['31', '639', '639', '7200', '29', '2669', '3342', '3515', '1637', '34'] ['110.17', '122.14', '113.38', '124.09', '113.84', '122.02', '111.16', '120.45', '122.99', '114.19'] ['2.62', '3.53', '3.41', '2.27', '2.33', '1.83', '2.72', '2.10', '2.15', '1.12'] ['4.15', '0.09', '0.05', '0.09', '2.66', '0.01', '0.01', '0.06', '0.23', '4.31'] ['-3.75', '2.05', '2.30', '-6.46', '-2.90', '2.21', '-2.26', '-4.66', '5.66', '-6.59'] ['100.33', '129.36', '121.21', '109.42', '107.07', '126.05', '105.01', '110.64', '135.14', '106.78'] Fail GSH -1984156 188 3OB7__F__GSH 0.869 0.365 108.12 1.0 20.0 1.0 A 581.0 F 2.0 . True 0.196;0.164;0.153;0.139;0.211;0.155;0.154;0.163;0.144;0.161;0.177;0.188;0.218;0.194;0.189;0.206;0.214;0.209;0.198;0.111;0.117;0.168;0.153;0.242;0.133;0.145;0.167;0.171;0.157;0.183;0.192;0.158;0.184;0.187;0.167;0.151;0.163;0.143;0.133;0.192;0.16;0.156 -0.279;-0.192;-0.64;-0.44;0.433;-0.62;-0.414;-0.385;-0.43;-0.229;-0.209;0.304;0.735;0.779;0.215;0.203;0.24;0.059;0.45;-0.659;-0.82;-0.067;-0.101;0.713;-0.367;-0.535;0.001;-0.169;-0.268;-0.089;0.362;-0.107;0.122;-0.067;-0.152;-0.329;-0.198;-0.473;-0.606;-0.153;-0.552;-0.488 0.967;0.963;0.959;0.967;0.968;0.974;0.97;0.959;0.933;0.976;0.945;0.98;0.965;0.945;0.915;0.985;0.978;0.965;0.981;0.971;0.971;0.976;0.959;0.954;0.958;0.977;0.988;0.964;0.967;0.971;0.982;0.956;0.971;0.984;0.968;0.973;0.945;0.957;0.952;0.96;0.952;0.972 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 62.2;61.72;61.91;58.24;63.08;64.34;67.96;65.49;65.74;64.17;62.65;61.19;60.23;62.23;62.86;54.83;62.16;64.66;63.83;63.96;64.39;62.73;63.07;64.74;62.3;56.09;61.24;53.58;64.32;64.68;61.28;61.29;66.89;70.49;68.21;68.19;65.22;63.95;65.46;65.04;60.4;64.21;59.0;59.1;56.96;55.64;55.84;54.39;57.99;64.17;49.09;53.7;49.11;50.13;50.93;50.01;49.74;44.42;44.08;36.07;40.07;35.89;69.15;68.71;69.54;70.99;66.23;62.07;69.97;56.99;70.91;69.41;68.58;68.42;66.2;67.85;66.19;72.04;66.06;71.97;70.63;71.72;71.06;70.33;56.99;58.31;56.46;52.95;61.68;62.05;60.64;62.87;64.72;65.25;65.85;65.54;60.85;57.57;55.86;57.0;54.79;54.15;46.04;45.04;56.09;56.55;55.44;57.39;55.3;55.86;59.77;55.62;59.2;60.52;61.05;56.27;55.91;57.55;62.1;66.19;65.62;65.52;68.86;75.75;66.27;65.59;62.95;67.14;70.78;79.14;79.68;77.93;80.78;76.34;40.93;42.67;39.53;39.93;43.68;43.75;47.25;42.44;45.99;50.6;49.14;49.44;50.77;57.73;62.05;63.21;69.88;49.19;49.88;49.03;51.69;46.04;42.43;45.38;53.53;56.62;60.5;52.02;48.74;49.71;53.38;53.52;51.22;56.16;57.4;58.01;57.8;53.3;60.79;60.88;61.2;60.89;62.21;62.42;68.03;62.62;60.1;59.44;61.21;60.49;62.46;66.48;67.4;66.78;61.43;63.04;67.45;69.24;67.09;67.21;63.68;65.8;73.93;79.49;80.67;78.2;59.73;53.81;53.01;54.69;51.04;49.03;52.03;48.68;45.21;42.99;44.79;56.38;58.71;59.93;60.66;59.47;59.2;57.8;60.46;61.11;63.36;62.75;58.85;58.31;58.34;59.37;64.91;62.22;66.11;63.86;63.42;63.4;65.77;66.62;68.19;62.61;73.04;63.11;61.53;59.84;58.16;62.38;65.85;64.94;66.73;58.16;57.56;56.96;61.79;59.83;57.38;55.79;54.98;52.37;49.96;46.22;54.66;58.05;56.31;50.92;61.93;63.07;64.41;56.26;62.29;53.51;59.4;63.95;52.38;52.27;52.39;47.84;51.92;52.13;48.87;49.12;55.14;56.58;58.17;59.19;59.87;59.37;61.63;54.53;64.8;65.21;67.26;63.68;63.38;63.16;61.99;59.91;58.45;64.69;74.19;77.8;76.32;75.92;78.62;81.27;80.57;82.71;87.13;87.36;89.71;94.68;68.83;68.05;65.11;66.38;72.85;77.16;78.4;75.0;60.92;58.07;57.16;55.8;58.5;61.59;56.2;54.4;55.39;55.12;55.35;53.97;53.72;59.57;52.87;53.1;51.76;59.52;51.41;53.43;47.55;47.06;46.46;42.28;44.9;42.02;44.17;46.67;49.65;49.12;48.34;48.36;47.94;45.41;43.5;38.34;37.17;36.39;33.3 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;9;12;8;8;10;12;9;15;13;9;8;8;7;11;9;10;12;7;5;9;9;5;9;5;8;8;12;9;9;6;7;13;9;9;11;13;9;9;12;12;10 9;8;11;7;7;9;11;8;14;12;8;7;7;6;10;8;9;11;6;4;8;8;4;8;4;7;7;11;8;8;5;6;12;8;8;10;12;8;8;11;11;9 9;8;11;7;7;9;11;8;14;12;8;7;7;6;10;8;9;11;6;4;8;8;4;8;4;7;7;11;8;8;5;6;12;8;8;10;12;8;8;11;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3OB7_A:LYS.47-.;3OB7_A:ASP.49-.;3OB7_A:ARG.50-.;3OB7_A:THR.51-.;3OB7_A:VAL.84-.;3OB7_A:GLU.87-.;3OB7_A:PHE.91-.;3OB7_A:ILE.108-.;3OB7_A:TRP.109-.;3OB7_A:TYR.135-.;3OB7_A:LEU.192-.;3OB7_A:PRO.193-.;3OB7_A:PRO.194-.;3OB7_A:CYS.195-.;3OB7_A:HIS.196-.;3OB7_A:LEU.212-.;3OB7_A:GLN.214-.;3OB7_A:ARG.215-.;3OB7_A:SER.216-.;3OB7_A:GLY.217-.;3OB7_A:ASP.218-.;3OB7_A:MET.219-.;3OB7_A:GLY.220-.;3OB7_A:LEU.221-.;3OB7_A:GLY.222-.;3OB7_A:VAL.223-.;3OB7_A:PRO.224-.;3OB7_A:PHE.225-.;3OB7_A:ASN.226-.;3OB7_A:ILE.227-.;3OB7_A:ALA.228-.;3OB7_A:SER.229-.;3OB7_A:TYR.230-.;3OB7_A:LEU.252-.;3OB7_A:ASP.254-.;3OB7_A:HIS.256-.;3OB7_A:TYR.258-.;3OB7_B:ASP.173-.;3OB7_B:ASP.174-.;3OB7_B:ARG.175-.;3OB7_B:ARG.176-.;3OB7_B:GLN.200-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 57.63;56.42;46.49;48.33;47.69;74.86;93.54;106.3;106.39;118.54;129.45;133.95;135.06;131.53;127.96;139.64;147.89;152.07;154.94;153.76 57.62999725341797;56.42000198364258;46.4900016784668;48.32999801635742;47.689998626708984;74.86000061035156;93.54000091552734;106.30000305175781;106.38999938964844;118.54000091552734;129.4499969482422;133.9499969482422;135.05999755859375;131.52999877929688;127.95999908447266;139.63999938964844;147.88999938964844;152.07000732421875;154.9399871826172;153.75999450683594 56.09000015258789;57.39500045776367;56.42000198364258;57.15999984741211;56.48500061035156;58.45000076293945;58.329999923706055;60.64500045776367;59.56999969482422;61.20000076293945;62.31500053405762;62.6099967956543;62.209999084472656;62.619998931884766;62.619998931884766;63.42000198364258;64.16999816894531;63.55000114440918;62.67999839782715;63.380001068115234 False 20.0 20.0 0.0 0.4840757846832275 1.6486220359802246 2.75 0.2926 0.2344 38.2 5.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.5 4.42 11445.0 3.1949647626257573 90.9246341137034 88.75999450683594 2.75 2.65 ? 3OB7 True 0.0582 False False 3OB7_GSH_F 3ob7 2010-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 9.0 2.75 3ob7__1__1.A_1.B__1.F 3ob7 1 artifact 23 14 1.A;1.B A;B 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.A;1.B A;B 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.F A 2 3ob7__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 23.72845;-7.3984000000000005;101.09425000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 23 14 1.A_216_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_216_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_226_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_226_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_215_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_215_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_218_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_50_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_50_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_196_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_176_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_176_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_175_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.A;1.B A;B 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.L B 4 1.A_226_200;1.A_216_190;1.A_218_192;1.A_50_24;1.A_196_170;1.A_215_189;1.B_175_149;1.B_176_150 1.A_49_23;1.A_50_24;1.A_87_61;1.A_91_65;1.A_135_109;1.A_192_166;1.A_193_167;1.A_195_169;1.A_196_170;1.A_214_188;1.A_215_189;1.A_216_190;1.A_217_191;1.A_218_192;1.A_221_195;1.A_222_196;1.A_223_197;1.A_225_199;1.A_226_200;1.A_229_203;1.A_256_230;1.B_175_149;1.B_176_150 15.0 0.92 18.0 1.69 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['55', '677', '3406', '3314'] ['81.11', '87.89', '109.78', '109.07'] ['19.81', '21.46', '53.23', '53.01'] ['28.19', '2.30', '0.02', '0.04'] ['0.00', '0.30', '1.35', '1.63'] ['106.97', '-70.44', '0.12', '-179.14'] ['CG1,CB1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3'] ['29', '3342', '34', '366', '1637'] ['113.84', '111.16', '111.28', '116.54', '122.99'] ['2.33', '2.72', '1.43', '2.02', '2.15'] ['1.40', '0.05', '0.98', '0.02', '0.02'] ['-2.36', '-3.34', '-2.36', '4.17', '-2.81'] ['108.34', '102.07', '107.91', '124.96', '116.95'] Fail GSH -1984160 192 3OB7__I__GSH 0.695 0.55 99.31 0.79 20.0 1.0 D 314.0 I 2.0 . True 0.158;0.207;0.219;0.147;0.136;0.161;0.24;0.136;0.237;0.177;0.173;0.171;0.164;0.224;0.202;0.264;0.197;0.21;0.205;0.21;0.23;0.21;0.236;0.201;0.237;0.162;0.212;0.195;0.186;0.111;0.24;0.186;0.313;0.303;0.188;0.186;0.196;0.16;0.163;0.197;0.249;0.22 -0.584;-0.154;0.542;-0.419;-0.852;-0.12;0.858;-0.848;0.782;-0.178;0.006;-0.076;-0.393;0.822;0.505;1.94;0.329;0.189;0.009;0.617;0.922;0.422;0.941;0.537;0.643;0.019;0.447;0.404;0.048;-0.9;0.756;0.283;2.088;1.579;0.128;0.172;0.305;-0.246;-0.206;-0.091;0.557;0.315 0.959;0.975;0.935;0.975;0.961;0.979;0.957;0.907;0.899;0.938;0.963;0.944;0.947;0.94;0.925;0.869;0.9;0.888;0.952;0.956;0.928;0.924;0.953;0.916;0.877;0.96;0.932;0.965;0.947;0.932;0.957;0.923;0.915;0.92;0.961;0.965;0.946;0.972;0.964;0.944;0.939;0.965 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 65.37;63.39;63.41;64.18;62.95;62.43;67.28;68.31;70.03;62.82;61.35;59.93;56.71;60.51;58.52;54.72;55.94;44.73;58.0;58.86;58.59;57.53;64.22;69.5;67.82;72.56;57.51;54.66;53.93;57.68;55.21;58.8;53.66;54.92;56.6;55.72;57.02;57.3;53.96;55.2;51.03;49.34;45.16;23.33;51.36;58.95;60.71;60.31;62.94;61.0;58.49;61.68;99.08;100.79;103.15;103.77;100.08;97.92;100.15;110.41;108.94;108.53;109.58;107.56;103.92;102.26;100.25;99.21;107.86;108.85;107.82;107.51;109.83;111.51;112.02;110.76;112.12;109.86;110.09;100.74;97.64;95.23;94.1;97.39;94.73;100.06;95.36;93.25;92.05;91.52;92.36;89.74;88.03;86.24;88.54;84.82;88.29;88.26;88.14;89.73;89.89;104.93;106.05;107.15;106.0;106.7;109.38;110.55;109.88;111.61;111.03;111.98;114.11;101.8;101.54;101.8;102.44;100.44;98.01;98.63;96.74;100.98;101.83;102.09;103.22;101.27;100.69;100.95;101.72;100.82;99.36;98.61;100.64;101.45;100.71;101.06;103.05;104.22;103.55;107.12;112.8;104.01;104.08;103.14;103.64;106.07;106.44;106.52;106.05;106.41;105.48;61.32;62.19;61.01;58.88;62.2;60.98;58.72;62.98;62.89;59.47;59.62;59.36;57.14;55.89;59.14;63.87;67.6;65.46;69.77;69.27;62.12;67.04;68.41;66.74;68.06;69.14;72.85;76.11;78.68;74.97;81.09;83.96;84.99;84.52;84.07;82.66;77.86;83.75;87.32;91.24;92.52;93.28;94.23;98.93;96.6;99.06;93.54;91.19;90.55;93.79;89.24;88.99;87.9;88.7;87.56;84.7;84.52;83.24;86.21;84.48;82.67;81.84;80.65;79.2;81.53;82.87;77.77;77.61;76.82;82.8;82.32;82.03;84.0;81.52;80.25;83.13;80.2;79.64;83.03;82.08;73.57;70.96;69.67;72.46;69.53;72.56;73.82;86.5;86.36;88.14;90.62;85.58;84.32;82.76;86.08;86.99;88.06;89.16;87.0;86.89;88.6;89.7;82.9;97.02;98.77;101.52;100.17;99.4;97.38;106.11;109.76;110.77;112.47;108.35;106.09;106.95;103.47;106.81;103.78;106.16;109.94;68.03;68.7;64.74;62.35;69.58;69.57;68.26;70.75;61.21;63.78;62.34;57.31;66.49;68.65;66.37;66.01;66.65;66.91;68.47;67.15;62.93;58.76;61.87;59.81;63.68;60.68;67.62;64.25;60.48;58.8;66.2;66.67;68.82;65.59;67.59;69.08;67.26;68.58;63.48;62.69;59.51;53.69;63.06;61.71;49.75;58.86;59.76;61.68;61.91;62.51;63.28;63.41;59.61;59.95;62.03;61.47;62.55;58.53;60.63;56.4;56.65;57.19;52.15;40.37;48.51;62.77;61.36;62.47;62.16;60.78;61.35;60.75;67.45;73.2;76.47;70.14;69.19;68.17;65.25;62.93;67.79;69.24;68.96;69.51;65.54 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;10;9;9;12;8;8;10;12;9;15;13;9;8;8;7;11;10;12;7;5;9;9;5;9;5;8;8;12;9;9;7;13;9;9;11;13;9;9;12;12;10 9;9;8;8;11;7;7;9;11;8;14;12;8;7;7;6;10;9;11;6;4;8;8;4;8;4;7;7;11;8;8;6;12;8;8;10;12;8;8;11;11;9 9;9;8;8;11;7;7;9;11;8;14;12;8;7;7;6;10;9;11;6;4;8;8;4;8;4;7;7;11;8;8;6;12;8;8;10;12;8;8;11;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3OB7_A:GLU.286-.;3OB7_D:LYS.47-.;3OB7_D:ASP.48-.;3OB7_D:ASP.49-.;3OB7_D:ARG.50-.;3OB7_D:THR.51-.;3OB7_D:VAL.84-.;3OB7_D:GLU.87-.;3OB7_D:PHE.91-.;3OB7_D:ILE.108-.;3OB7_D:TRP.109-.;3OB7_D:TYR.135-.;3OB7_D:LEU.192-.;3OB7_D:PRO.193-.;3OB7_D:PRO.194-.;3OB7_D:CYS.195-.;3OB7_D:HIS.196-.;3OB7_D:GLN.214-.;3OB7_D:ARG.215-.;3OB7_D:SER.216-.;3OB7_D:GLY.217-.;3OB7_D:ASP.218-.;3OB7_D:MET.219-.;3OB7_D:GLY.220-.;3OB7_D:LEU.221-.;3OB7_D:GLY.222-.;3OB7_D:VAL.223-.;3OB7_D:PRO.224-.;3OB7_D:PHE.225-.;3OB7_D:ASN.226-.;3OB7_D:ILE.227-.;3OB7_D:SER.229-.;3OB7_D:TYR.230-.;3OB7_D:LEU.252-.;3OB7_D:ASP.254-.;3OB7_D:HIS.256-.;3OB7_D:TYR.258-.;3OB7_E:ASP.173-.;3OB7_E:ASP.174-.;3OB7_E:ARG.175-.;3OB7_E:ARG.176-.;3OB7_E:GLN.200-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 20.0 False 63.05;66.26;67.26;75.43;64.51;77.17;88.84;94.26;91.53;102.48;111.04;115.47;117.37;113.14;115.2;119.32;124.46;125.94;124.97;128.43 63.04999923706055;66.25999450683594;67.25999450683594;75.43000030517578;64.51000213623047;77.16999816894531;88.84000396728516;94.25999450683594;91.52999877929688;102.4800033569336;111.04000091552734;115.47000122070312;117.37000274658203;113.13999938964844;115.19999694824219;119.31999969482422;124.45999908447266;125.94000244140625;124.97000122070312;128.42999267578125 65.73500061035156;64.51000213623047;62.65999984741211;61.415000915527344;63.345001220703125;66.37499618530273;68.49500274658203;74.97000122070312;74.97000122070312;78.68000030517578;82.65999603271484;83.85499954223633;83.18499755859375;82.65999603271484;77.92499923706055;83.43999862670898;83.85499954223633;86.14500045776367;88.13999938964844;85.83000183105469 True 20.0 20.0 0.0 0.484978437423706 1.6486220359802246 2.75 0.2926 0.2344 38.2 5.81 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 82.5 4.42 11445.0 3.1949647626257573 90.9246341137034 88.75999450683594 2.75 2.65 ? 3OB7 True 0.0582 False False 3OB7_GSH_I 3ob7 2010-08-06 dimeric X-RAY DIFFRACTION TRANSFERASE 9.0 2.75 3ob7__3__1.D_1.E__1.I 3ob7 3 artifact 22 12 1.D;1.E D;E 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.D;1.E D;E 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.I D 2 3ob7__3__1.I 1 I GSH SMALLMOLECULE cofactor 11 20.194900000000004;-14.928300000000002;57.79765 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 22 12 1.D_216_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_216_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_222_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.D_215_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_215_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.D_215_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_218_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_226_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_175_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.E_175_type:salt_bridges__lig_group:carboxylate__protispos:True;1.E_176_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D;1.E D;E 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.D;1.E D;E 1;1 313;313 CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3;CATH__3.30.572.10,SCOP2B__8036156,Pfam__PF00303,UniProt__P04818,UniProt__P04818-1,UniProt__P04818-2,UniProt__P04818-3 1.D_226_200;1.D_216_190;1.D_222_196;1.D_218_192;1.D_50_24;1.D_215_189;1.E_175_149;1.E_176_150 1.D_49_23;1.D_50_24;1.D_87_61;1.D_135_109;1.D_192_166;1.D_195_169;1.D_196_170;1.D_214_188;1.D_215_189;1.D_216_190;1.D_217_191;1.D_218_192;1.D_221_195;1.D_222_196;1.D_223_197;1.D_225_199;1.D_226_200;1.D_256_230;1.E_173_147;1.E_174_148;1.E_175_149;1.E_176_150 12.0 1.29 18.0 4.32 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['55', '677', '3545', '3406', '3314', '117'] ['49.08', '49.67', '81.40', '107.71', '106.67', '30.98'] ['34.06', '29.91', '30.53', '53.23', '53.01', '18.57'] ['7.20', '1.14', '27.09', '0.11', '0.07', '10.08'] ['3.64', '2.36', '0.00', '1.64', '2.02', '0.00'] ['-49.12', '129.94', '-11.73', '-2.19', '176.74', '-36.42'] ['CD1,N2', 'CA2,C2'] ['1901', '3516'] ['1.34', '1.52'] ['0.02', '0.03'] ['0.00', '0.00'] ['-2.11', '-2.98'] ['1.29', '1.45'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1', 'C2,CA2,N2', 'CB2,CA2,N2', 'O2,C2,CA2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2', 'C3,CA3,N3'] ['29', '372', '2669', '471', '1899', '746', '3342', '34', '3515', '366', '34', '655', '241'] ['113.84', '113.04', '122.02', '115.83', '122.95', '121.65', '111.16', '111.28', '120.45', '116.54', '114.19', '121.37', '113.06'] ['2.33', '2.23', '1.83', '1.73', '1.69', '2.57', '2.72', '1.43', '2.10', '2.02', '1.12', '2.48', '3.08'] ['11.79', '1.91', '0.04', '0.62', '0.25', '8.97', '0.81', '4.76', '0.05', '1.38', '2.00', '2.49', '0.33'] ['-6.82', '4.77', '2.82', '-8.41', '5.08', '7.79', '7.27', '-5.02', '2.60', '-4.49', '-4.54', '7.05', '-2.99'] ['97.94', '123.70', '127.17', '101.25', '131.52', '141.69', '130.94', '104.13', '125.93', '107.49', '109.09', '138.82', '103.83'] ['HA32', 'HA32', 'CA3', 'HB13', 'HB13', 'O12', 'O12', 'N1', 'HA31', 'HN11'] ['1.57', '2.29', '2.17', '2.09', '1.76', '2.00', '2.52', '2.48', '1.98', '1.68'] ['0.86', '0.59', '0.75', '0.66', '0.51', '0.61', '0.42', '0.44', '0.42', '0.41'] ['14', '208', '52', '123', '418', '183', '740', '663', '774', '797'] yes 0.0 10.0 Fail GSH -1992177 395 4IBP__C__GSH 0.937 0.189 48.22 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.121;0.081;0.116;0.174;0.207;0.16;0.117;0.219;0.181;0.108;0.249;0.084;0.114;0.104;0.202;0.191;0.148;0.144;0.124;0.107;0.12;0.227;0.092;0.216;0.146;0.138;0.128;0.154;0.205;0.192;0.199;0.208;0.178;0.192;0.221;0.162;0.183;0.193;0.178;0.113;0.159 0.104;-0.428;0.124;1.287;2.388;1.151;-0.226;1.061;1.618;-0.02;1.871;-0.631;0.088;-0.024;2.084;1.813;0.8;0.4;0.264;-0.127;0.088;2.568;-0.18;1.017;0.776;0.612;0.53;1.172;1.373;1.486;1.043;2.218;1.507;1.785;1.628;nan;1.022;1.884;1.472;0.232;1.287 0.908;0.963;0.948;0.907;0.964;0.956;0.964;0.91;0.95;0.945;0.838;0.945;0.927;0.931;0.942;0.937;0.949;0.911;0.891;0.902;0.935;0.93;0.963;0.955;0.976;0.981;0.96;0.967;0.96;0.968;0.955;0.93;0.974;0.953;0.899;0.981;0.928;0.944;0.901;0.876;0.935 0.92;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 49.11;49.75;47.74;49.9;50.0;59.8;61.24;63.22;47.79;52.17;46.97;49.86;56.12;45.76;42.72;42.45;42.85;42.43;45.53;39.65;41.16;39.27;40.24;45.5;43.08;44.1;39.74;40.08;41.1;39.2;35.63;38.28;39.7;38.14;42.26;43.12;43.8;47.25;41.2;37.88;38.62;35.84;39.78;41.21;37.89;37.63;40.03;38.77;35.3;37.81;38.18;40.48;40.13;44.62;40.85;39.6;33.41;36.04;36.07;34.68;36.87;34.44;38.12;38.2;37.11;34.07;32.52;33.44;36.63;34.33;34.24;37.97;52.86;53.18;59.42;59.0;57.3;60.49;62.2;62.88;63.02;65.0;66.32;71.13;79.57;83.49;80.52;62.29;62.48;62.56;60.8;62.77;62.68;60.44;56.34;61.13;63.35;61.22;59.02;64.13;61.69;62.15;62.37;63.45;66.83;62.17;62.93;64.75;66.88;69.73;70.68;76.29;69.62;68.67;69.72;66.7;62.13;61.66;63.65;63.23;63.44;62.3;64.5;67.39;65.77;64.98;65.47;61.83;59.95;59.68;54.91;59.03;62.2;60.74;57.77;54.13;52.67;48.91;50.89;50.61;48.33;46.53;51.21;54.36;56.65;53.76;54.75;54.36;53.91;59.24;54.86;42.84;41.6;41.46;45.57;41.59;43.38;41.07;40.62;43.96;42.93;44.79;48.05;45.15;41.29;43.18;38.55;48.03;44.46;47.02;50.11;46.85;42.47;44.1;43.91;45.68;48.14;46.66;54.63;55.27;41.79;47.19;35.84;41.45;40.65;42.9;49.12;47.57;37.46;38.89;40.53;40.84;37.67;39.55;36.89;40.3;40.26;37.68;38.13;37.58;35.83;34.63;37.89;32.9;34.38;32.87;34.51;38.87;36.4;39.19;40.64;39.79;36.9;39.13;32.19;36.5;35.95;37.23;39.39;38.8;35.89;33.9;33.62;37.05;36.25;36.83;30.13;36.78;33.66;34.0;37.87;50.25;57.61;55.26;54.97;55.12;52.69;34.69;33.4;33.7;32.29;34.38;35.27;34.45;32.87;31.85;33.87;34.56;36.67;33.17;36.78;34.84;33.9;31.01;36.84;36.93;31.45;35.78;34.68;37.45;39.19;44.14;39.38;41.06;42.17;49.86;52.37;55.69;43.9;42.14;46.41;43.74;42.88;45.9;61.96;47.35;44.11;45.8;46.26;48.27;44.16;52.54;45.43;46.37;47.74;49.29;50.64;55.2;49.77;54.94;45.79;50.36;53.43;57.03;59.33;55.9;51.58;56.21;52.03;61.38;65.96;67.12;69.94;63.71;61.62;66.32;60.08;64.92;62.12;63.2;65.88;40.05;42.44;45.07;49.87;38.29;44.34;46.23;45.06;50.65;51.37;52.44;59.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;7;8;13;8;12;10;8;7;10;9;7;8;8;6;8;9;9;9;9;9;5;10;9;8;6;13;9;7;12;8;9;9;9;9;9;8;9;13;13 8;5;6;7;12;7;11;9;7;6;9;8;6;7;7;5;7;8;8;8;8;8;4;9;8;7;5;12;8;6;11;7;8;8;8;8;8;7;8;12;12 8;5;6;7;12;7;11;9;7;6;9;8;6;7;7;5;7;8;8;8;8;8;4;9;8;7;5;12;8;6;11;7;8;8;8;8;8;7;8;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IBP_A:ASN.8-.;4IBP_A:ALA.10-.;4IBP_A:SER.11-.;4IBP_A:PRO.12-.;4IBP_A:TYR.13-.;4IBP_A:VAL.14-.;4IBP_A:ARG.15-.;4IBP_A:LYS.16-.;4IBP_A:VAL.17-.;4IBP_A:SER.35-.;4IBP_A:GLN.36-.;4IBP_A:LEU.37-.;4IBP_A:SER.38-.;4IBP_A:PRO.39-.;4IBP_A:VAL.40-.;4IBP_A:ALA.41-.;4IBP_A:PRO.42-.;4IBP_A:ASP.43-.;4IBP_A:LEU.46-.;4IBP_A:ASN.47-.;4IBP_A:ASN.50-.;4IBP_A:LEU.52-.;4IBP_A:GLY.53-.;4IBP_A:LYS.54-.;4IBP_A:ILE.55-.;4IBP_A:PRO.56-.;4IBP_A:ALA.57-.;4IBP_A:TYR.67-.;4IBP_A:ASP.68-.;4IBP_A:SER.69-.;4IBP_A:ARG.70-.;4IBP_A:VAL.71-.;4IBP_A:ILE.72-.;4IBP_A:LEU.73-.;4IBP_A:ASP.104-.;4IBP_A:MSE.107-.;4IBP_A:ASP.108-.;4IBP_A:VAL.111-.;4IBP_A:LEU.112-.;4IBP_A:TYR.115-.;4IBP_A:TYR.169-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 41.32;45.2;38.44;37.48;40.81;43.91;42.81;47.04;50.3;45.61;48.99;50.34;48.62;46.69;53.04;53.17;53.67;59.4;62.34;55.24 41.31999969482422;45.20000076293945;38.44000244140625;37.480003356933594;40.80999755859375;43.90999984741211;42.80999755859375;47.040000915527344;50.29999923706055;45.6099967956543;48.9900016784668;50.34000015258789;48.619998931884766;46.689998626708984;53.040000915527344;53.16999816894531;53.66999816894531;59.400001525878906;62.34000015258789;55.2400016784668 42.63999938964844;41.795000076293945;41.20000076293945;40.82499885559082;39.930002212524414;43.119998931884766;42.89000129699707;43.90999984741211;46.26000213623047;43.79999923706055;47.02000045776367;48.619998931884766;48.03999900817871;47.40999984741211;46.65999984741211;53.135000228881836;55.27000045776367;55.415000915527344;60.08000183105469;54.78499984741211 False 20.0 20.0 0.0 0.1535146236419677 0.219691514968872 1.8 0.2491 0.2198 0.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.22 8.91 1758.0 0.8302857458145366 50.08951645526734 47.07500076293945 1.8 1.8 1.7 4IBP True 0.0292999999999999 False True 4IBP_GSH_C 4ibp 2012-12-09 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.8 4ibp__1__1.A_2.A__1.C 4ibp 1 artifact 28 16 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 1.C A 3 4ibp__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 25.0467;42.58239999999999;2.88695 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 28 16 1.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_68_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.A_54_type:hydrophobic_contacts;1.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_13_type:hydrophobic_contacts;1.A_13_type:hydrophobic_contacts;1.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_136_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 2.D;1.D A;A 4;4 2.A_136_134;1.A_69_67;1.A_68_66;1.A_13_11;1.A_55_53;1.A_115_113;1.A_16_14;1.A_54_52 1.A_10_8;1.A_11_9;1.A_12_10;1.A_13_11;1.A_14_12;1.A_16_14;1.A_37_35;1.A_38_36;1.A_39_37;1.A_40_38;1.A_46_44;1.A_52_50;1.A_53_51;1.A_54_52;1.A_55_53;1.A_56_54;1.A_68_66;1.A_69_67;1.A_70_68;1.A_104_102;1.A_108_106;1.A_111_109;1.A_115_113;1.A_169_167;2.A_70_68;2.A_108_106;2.A_133_131;2.A_136_134 15.0 2.38 18.0 1.91 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['6.41', '-3.19', '5.65', '-2.19'] ['1.47', '1.49', '1.45', '1.76'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '471', '3342', '366', '34', '303'] ['113.38', '124.09', '113.84', '115.83', '111.16', '116.54', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.73', '2.72', '2.02', '1.12', '3.47'] ['0.06', '0.00', '1.19', '0.28', '0.01', '0.81', '2.65', '0.01'] ['2.32', '-2.55', '-2.27', '2.12', '-2.01', '2.74', '-5.12', '2.07'] ['121.30', '118.31', '108.54', '119.50', '105.69', '122.07', '108.44', '119.92'] ['C1'] ['2.48'] ['0.44'] ['2'] Pass GSH -1992179 397 4IBP__C__GSH 0.937 0.189 48.22 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.121;0.081;0.116;0.174;0.207;0.16;0.117;0.219;0.181;0.108;0.249;0.084;0.114;0.104;0.202;0.191;0.148;0.144;0.124;0.107;0.12;0.227;0.092;0.216;0.146;0.138;0.128;0.154;0.205;0.192;0.199;0.208;0.178;0.192;0.221;0.162;0.183;0.193;0.178;0.113;0.159 0.104;-0.428;0.124;1.287;2.388;1.151;-0.226;1.061;1.618;-0.02;1.871;-0.631;0.088;-0.024;2.084;1.813;0.8;0.4;0.264;-0.127;0.088;2.568;-0.18;1.017;0.776;0.612;0.53;1.172;1.373;1.486;1.043;2.218;1.507;1.785;1.628;nan;1.022;1.884;1.472;0.232;1.287 0.908;0.963;0.948;0.907;0.964;0.956;0.964;0.91;0.95;0.945;0.838;0.945;0.927;0.931;0.942;0.937;0.949;0.911;0.891;0.902;0.935;0.93;0.963;0.955;0.976;0.981;0.96;0.967;0.96;0.968;0.955;0.93;0.974;0.953;0.899;0.981;0.928;0.944;0.901;0.876;0.935 0.92;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 49.11;49.75;47.74;49.9;50.0;59.8;61.24;63.22;47.79;52.17;46.97;49.86;56.12;45.76;42.72;42.45;42.85;42.43;45.53;39.65;41.16;39.27;40.24;45.5;43.08;44.1;39.74;40.08;41.1;39.2;35.63;38.28;39.7;38.14;42.26;43.12;43.8;47.25;41.2;37.88;38.62;35.84;39.78;41.21;37.89;37.63;40.03;38.77;35.3;37.81;38.18;40.48;40.13;44.62;40.85;39.6;33.41;36.04;36.07;34.68;36.87;34.44;38.12;38.2;37.11;34.07;32.52;33.44;36.63;34.33;34.24;37.97;52.86;53.18;59.42;59.0;57.3;60.49;62.2;62.88;63.02;65.0;66.32;71.13;79.57;83.49;80.52;62.29;62.48;62.56;60.8;62.77;62.68;60.44;56.34;61.13;63.35;61.22;59.02;64.13;61.69;62.15;62.37;63.45;66.83;62.17;62.93;64.75;66.88;69.73;70.68;76.29;69.62;68.67;69.72;66.7;62.13;61.66;63.65;63.23;63.44;62.3;64.5;67.39;65.77;64.98;65.47;61.83;59.95;59.68;54.91;59.03;62.2;60.74;57.77;54.13;52.67;48.91;50.89;50.61;48.33;46.53;51.21;54.36;56.65;53.76;54.75;54.36;53.91;59.24;54.86;42.84;41.6;41.46;45.57;41.59;43.38;41.07;40.62;43.96;42.93;44.79;48.05;45.15;41.29;43.18;38.55;48.03;44.46;47.02;50.11;46.85;42.47;44.1;43.91;45.68;48.14;46.66;54.63;55.27;41.79;47.19;35.84;41.45;40.65;42.9;49.12;47.57;37.46;38.89;40.53;40.84;37.67;39.55;36.89;40.3;40.26;37.68;38.13;37.58;35.83;34.63;37.89;32.9;34.38;32.87;34.51;38.87;36.4;39.19;40.64;39.79;36.9;39.13;32.19;36.5;35.95;37.23;39.39;38.8;35.89;33.9;33.62;37.05;36.25;36.83;30.13;36.78;33.66;34.0;37.87;50.25;57.61;55.26;54.97;55.12;52.69;34.69;33.4;33.7;32.29;34.38;35.27;34.45;32.87;31.85;33.87;34.56;36.67;33.17;36.78;34.84;33.9;31.01;36.84;36.93;31.45;35.78;34.68;37.45;39.19;44.14;39.38;41.06;42.17;49.86;52.37;55.69;43.9;42.14;46.41;43.74;42.88;45.9;61.96;47.35;44.11;45.8;46.26;48.27;44.16;52.54;45.43;46.37;47.74;49.29;50.64;55.2;49.77;54.94;45.79;50.36;53.43;57.03;59.33;55.9;51.58;56.21;52.03;61.38;65.96;67.12;69.94;63.71;61.62;66.32;60.08;64.92;62.12;63.2;65.88;40.05;42.44;45.07;49.87;38.29;44.34;46.23;45.06;50.65;51.37;52.44;59.04 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;7;8;13;8;12;10;8;7;10;9;7;8;8;6;8;9;9;9;9;9;5;10;9;8;6;13;9;7;12;8;9;9;9;9;9;8;9;13;13 8;5;6;7;12;7;11;9;7;6;9;8;6;7;7;5;7;8;8;8;8;8;4;9;8;7;5;12;8;6;11;7;8;8;8;8;8;7;8;12;12 8;5;6;7;12;7;11;9;7;6;9;8;6;7;7;5;7;8;8;8;8;8;4;9;8;7;5;12;8;6;11;7;8;8;8;8;8;7;8;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IBP_A:ASN.8-.;4IBP_A:ALA.10-.;4IBP_A:SER.11-.;4IBP_A:PRO.12-.;4IBP_A:TYR.13-.;4IBP_A:VAL.14-.;4IBP_A:ARG.15-.;4IBP_A:LYS.16-.;4IBP_A:VAL.17-.;4IBP_A:SER.35-.;4IBP_A:GLN.36-.;4IBP_A:LEU.37-.;4IBP_A:SER.38-.;4IBP_A:PRO.39-.;4IBP_A:VAL.40-.;4IBP_A:ALA.41-.;4IBP_A:PRO.42-.;4IBP_A:ASP.43-.;4IBP_A:LEU.46-.;4IBP_A:ASN.47-.;4IBP_A:ASN.50-.;4IBP_A:LEU.52-.;4IBP_A:GLY.53-.;4IBP_A:LYS.54-.;4IBP_A:ILE.55-.;4IBP_A:PRO.56-.;4IBP_A:ALA.57-.;4IBP_A:TYR.67-.;4IBP_A:ASP.68-.;4IBP_A:SER.69-.;4IBP_A:ARG.70-.;4IBP_A:VAL.71-.;4IBP_A:ILE.72-.;4IBP_A:LEU.73-.;4IBP_A:ASP.104-.;4IBP_A:MSE.107-.;4IBP_A:ASP.108-.;4IBP_A:VAL.111-.;4IBP_A:LEU.112-.;4IBP_A:TYR.115-.;4IBP_A:TYR.169-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 41.32;45.2;38.44;37.48;40.81;43.91;42.81;47.04;50.3;45.61;48.99;50.34;48.62;46.69;53.04;53.17;53.67;59.4;62.34;55.24 41.31999969482422;45.20000076293945;38.44000244140625;37.480003356933594;40.80999755859375;43.90999984741211;42.80999755859375;47.040000915527344;50.29999923706055;45.6099967956543;48.9900016784668;50.34000015258789;48.619998931884766;46.689998626708984;53.040000915527344;53.16999816894531;53.66999816894531;59.400001525878906;62.34000015258789;55.2400016784668 42.63999938964844;41.795000076293945;41.20000076293945;40.82499885559082;39.930002212524414;43.119998931884766;42.89000129699707;43.90999984741211;46.26000213623047;43.79999923706055;47.02000045776367;48.619998931884766;48.03999900817871;47.40999984741211;46.65999984741211;53.135000228881836;55.27000045776367;55.415000915527344;60.08000183105469;54.78499984741211 False 20.0 20.0 0.0 0.1535146236419677 0.219691514968872 1.8 0.2491 0.2198 0.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.22 8.91 1758.0 0.8302857458145366 50.08951645526734 47.07500076293945 1.8 1.8 1.7 4IBP True 0.0292999999999999 False True 4IBP_GSH_C 4ibp 2012-12-09 dimeric X-RAY DIFFRACTION TRANSFERASE 7.0 1.8 4ibp__1__1.A_2.A__2.C 4ibp 1 artifact 28 15 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 2.C A 3 4ibp__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 10.2193;42.58239999999999;-2.88695 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 28 15 2.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_69_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_54_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;2.A_54_type:hydrophobic_contacts;2.A_54_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_13_type:hydrophobic_contacts;2.A_13_type:hydrophobic_contacts;2.A_13_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_16_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_136_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 1.A;2.A A;A 1;1 214;214 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF13417,Pfam__PF13410,UniProt__Q4K4R5 2.D;1.D A;A 4;4 2.A_55_53;2.A_16_14;2.A_54_52;2.A_69_67;2.A_68_66;2.A_115_113;2.A_13_11;1.A_136_134 1.A_70_68;1.A_108_106;1.A_133_131;1.A_136_134;2.A_10_8;2.A_11_9;2.A_12_10;2.A_13_11;2.A_14_12;2.A_16_14;2.A_37_35;2.A_38_36;2.A_39_37;2.A_40_38;2.A_46_44;2.A_52_50;2.A_53_51;2.A_54_52;2.A_55_53;2.A_56_54;2.A_68_66;2.A_69_67;2.A_70_68;2.A_104_102;2.A_108_106;2.A_111_109;2.A_115_113;2.A_169_167 15.0 2.38 18.0 1.91 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3', 'CB2,SG2'] ['1901', '34', '1637', '136'] ['1.34', '1.53', '1.33', '1.81'] ['0.02', '0.01', '0.02', '0.02'] ['0.01', '0.01', '0.00', '0.01'] ['6.41', '-3.19', '5.65', '-2.19'] ['1.47', '1.49', '1.45', '1.76'] ['O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '29', '471', '3342', '366', '34', '303'] ['113.38', '124.09', '113.84', '115.83', '111.16', '116.54', '114.19', '112.74'] ['3.41', '2.27', '2.33', '1.73', '2.72', '2.02', '1.12', '3.47'] ['0.06', '0.00', '1.19', '0.28', '0.01', '0.81', '2.65', '0.01'] ['2.32', '-2.55', '-2.27', '2.12', '-2.01', '2.74', '-5.12', '2.07'] ['121.30', '118.31', '108.54', '119.50', '105.69', '122.07', '108.44', '119.92'] ['C1'] ['2.48'] ['0.44'] ['2'] Pass GSH -1996906 97 7EBU__E__GSH 0.948 0.1 21.32 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.101;0.134;0.074;0.086;0.093;0.093;0.096;0.09;0.133;0.122;0.095;0.101;0.079;0.118;0.085;0.087;0.089;0.103;0.093;0.09;0.118;0.096;0.099;0.082;0.097;0.102;0.089;0.075;0.094;0.103;0.078;0.089;0.07;0.146;0.163;0.111;0.102;0.093;0.109;0.121;0.094;0.096;0.091;0.2 -0.285;0.502;-0.629;-0.361;-0.23;-0.338;-0.551;-0.404;0.551;0.219;-0.258;-0.251;-0.606;0.055;-0.38;-0.564;-0.363;0.02;-0.338;-0.287;0.218;-0.362;-0.127;-0.589;-0.217;-0.135;-0.265;-0.845;-0.411;-0.206;-0.608;-0.425;-0.652;0.949;0.536;-0.428;-0.127;-0.311;-0.35;0.205;-0.212;-0.186;-0.474;nan 0.958;0.942;0.97;0.976;0.956;0.97;0.971;0.95;0.954;0.954;0.97;0.96;0.975;0.959;0.967;0.961;0.967;0.957;0.97;0.975;0.963;0.98;0.97;0.973;0.965;0.964;0.973;0.974;0.958;0.976;0.98;0.98;0.963;0.952;0.911;0.924;0.922;0.949;0.906;0.925;0.962;0.952;0.942;0.883 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.46123;24.74668;24.109;18.58658;24.38885;24.51913;19.6896;22.81151;23.53839;21.44626;25.07795;24.79174;21.20799;26.24984;35.06762;35.64471;21.11028;20.58619;17.82033;18.83766;16.80414;19.22226;17.57104;21.05641;20.35315;18.66787;20.0365;22.38113;21.61429;19.4346;18.64799;18.36082;18.59229;17.25227;20.8316;22.09962;16.65573;15.64007;13.38188;17.78917;16.0222;14.69732;14.38382;18.39427;18.92799;18.85186;20.05159;20.39677;22.67695;19.51291;19.03814;18.54035;19.55321;20.92543;16.07317;18.56394;23.35677;19.06586;17.01745;13.43074;19.48142;21.26861;23.21618;24.81757;23.79803;20.12367;17.3137;21.88334;23.06622;21.27692;20.66404;23.91446;19.52665;24.36902;23.13509;21.73965;20.74074;19.57155;19.86944;18.26474;19.49155;20.24255;20.20256;19.95781;20.60651;22.90376;16.90185;20.58176;19.3778;20.0889;23.95322;26.23448;19.8572;21.50401;20.39375;20.62872;23.27315;18.9398;15.58993;16.35314;18.17926;16.53681;19.20738;16.79136;16.77208;16.65612;17.81568;15.50134;20.21726;19.80967;21.13241;18.43091;15.58785;17.4398;20.86605;21.54921;20.12225;16.9792;20.34828;18.67729;21.63027;21.72312;23.64384;18.63524;24.06316;20.68285;17.58031;18.75537;22.98057;20.68424;19.93027;19.77824;16.07107;17.27292;22.14187;23.89058;23.05211;23.14628;18.64995;21.50125;14.79459;16.77243;17.68814;18.1587;12.9977;18.90964;16.97308;16.45804;19.0487;19.31495;17.99523;14.41731;14.19586;17.67814;15.49262;14.03861;10.95209;15.58874;14.01062;16.52716;17.14991;15.6102;14.90543;14.25982;19.07867;16.36638;15.99094;17.7241;14.65621;16.91274;14.58849;16.17743;15.62484;15.45345;14.83296;15.36191;16.71699;17.65251;14.82984;15.75945;14.87125;13.11886;18.88664;15.09674;18.40884;18.0887;15.17747;13.94554;14.32205;17.48604;13.17015;16.39033;12.52902;18.16314;13.48882;16.09965;15.93371;14.19498;14.75038;15.8493;16.53956;15.46075;16.90006;15.65365;17.46128;17.02995;17.24965;18.56916;15.00102;19.78384;22.88314;21.10283;19.38714;14.78437;18.76516;15.02054;18.70307;16.76144;19.64483;16.59594;20.42851;16.96296;16.03249;18.26709;15.386;13.42371;16.60905;16.01147;15.31377;15.04459;18.13232;18.05045;14.27011;18.57164;13.19961;16.60146;14.4168;16.70928;22.97982;13.70254;17.18031;14.50861;18.10058;17.04343;14.09808;19.2667;16.50226;11.70757;13.81661;17.00447;21.26159;22.1898;21.06945;21.02273;23.64957;21.75814;20.88539;20.46166;24.53397;30.38727;29.55226;30.37894;22.60204;24.49634;17.23084;20.1577;23.85313;23.59066;19.4981;24.86646;33.87238;23.04679;31.8479;21.84947;23.74955;28.82489;22.72143;29.83531;29.9783;35.50244;32.72767;41.26074;21.86529;26.90071;22.20072;29.22633;22.89211;41.43839;31.3084;29.22041;39.65972;35.46521;32.57204;33.21352;38.32215;32.5813;34.23198;38.45076;40.51277;40.49836;33.5664;33.31529;25.4285;35.51364;41.69381;34.17723;47.60613;33.47006;41.76523;46.80365;46.01348;43.45878;43.91472;40.73549;37.11451;18.402;14.82239;18.86835;14.56259;16.74789;17.11571;12.63977;20.01359;23.139;25.30177;30.01103;20.13386;24.42338;22.08261;26.88343;33.29318;35.70463;36.58905;31.1299;34.86062;36.26744;32.40783;35.42693;36.80892;36.744;33.86726;35.02864;42.90312;37.07838;41.68771;37.9205;33.14865;28.98387;37.04396;38.89116;36.76297;36.06626;33.09798;34.86188;31.48282;28.34408 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;8;9;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_A:ASP.16-.;7EBU_A:ILE.18-.;7EBU_A:SER.19-.;7EBU_A:PRO.20-.;7EBU_A:PRO.21-.;7EBU_A:VAL.22-.;7EBU_A:ARG.23-.;7EBU_A:VAL.25-.;7EBU_A:VAL.43-.;7EBU_A:LEU.45-.;7EBU_A:HIS.50-.;7EBU_A:LEU.51-.;7EBU_A:PHE.55-.;7EBU_A:ASN.59-.;7EBU_A:PRO.60-.;7EBU_A:LEU.61-.;7EBU_A:HIS.62-.;7EBU_A:ALA.63-.;7EBU_A:VAL.64-.;7EBU_A:PRO.65-.;7EBU_A:VAL.66-.;7EBU_A:LEU.74-.;7EBU_A:THR.75-.;7EBU_A:ASP.76-.;7EBU_A:SER.77-.;7EBU_A:HIS.78-.;7EBU_A:ALA.79-.;7EBU_A:ILE.80-.;7EBU_A:ILE.81-.;7EBU_A:LEU.109-.;7EBU_A:ASN.112-.;7EBU_A:ASN.113-.;7EBU_A:ALA.114-.;7EBU_A:PHE.117-.;7EBU_A:GLN.118-.;7EBU_A:GLU.120-.;7EBU_A:SER.121-.;7EBU_A:MET.124-.;7EBU_A:ARG.125-.;7EBU_A:ILE.128-.;7EBU_A:PRO.171-.;7EBU_A:THR.178-.;7EBU_A:LEU.217-.;7EBU_F:ZF1..-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 15.1409;21.38388;17.75634;18.05189;17.59718;17.12863;22.79707;22.81129;25.03932;15.67203;18.69868;19.15532;18.78012;22.30224;26.94852;20.64011;21.39713;30.52793;29.90165;24.65264 15.140900611877441;21.383878707885742;17.75634002685547;18.05188751220703;17.597179412841797;17.128631591796875;22.79707145690918;22.811288833618164;25.03931999206543;15.672029495239258;18.698680877685547;19.155317306518555;18.780118942260742;22.3022403717041;26.948518753051758;20.64011001586914;21.39712905883789;30.527931213378906;29.901649475097656;24.65264129638672 17.683138847351074;17.683138847351074;17.25227165222168;17.11570930480957;16.973079681396484;18.647991180419922;18.500564575195312;20.407402992248535;21.928879737854004;20.58618927001953;21.676971435546875;21.739652633666992;20.684240341186523;21.739652633666992;22.082611083984375;22.942164421081543;22.3022403717041;22.857523918151855;23.643840789794922;22.222055435180664 False 20.0 20.0 0.0 0.3933479785919189 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_E 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__1__1.A__1.E_1.F 7ebu 1 holo 44 20 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.E;1.F A;A 2;3 7ebu__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -15.50245;47.314800000000005;-31.392200000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 14 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_76_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_21_type:hydrophobic_contacts;1.A_117_type:hydrophobic_contacts;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.F;1.U A;A 3;5 1.A_76_68;1.A_117_109;1.A_113_105;1.A_50_42;1.A_75_67;1.A_62_54;1.A_64_56;1.A_21_13;1.A_78_70;1.A_77_69 1.A_18_10;1.A_19_11;1.A_20_12;1.A_21_13;1.A_45_37;1.A_50_42;1.A_51_43;1.A_61_53;1.A_62_54;1.A_63_55;1.A_64_56;1.A_65_57;1.A_75_67;1.A_76_68;1.A_77_69;1.A_78_70;1.A_80_72;1.A_113_105;1.A_117_109;1.A_118_110;1.A_121_113;1.A_125_117;2.A_110_102;2.A_114_106;2.A_115_107 15.0 0.66 18.0 0.77 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.37'] ['17.94'] ['0.26'] ['4.86'] ['131.60'] Fail GSH -1996908 99 7EBU__E__GSH 0.948 0.1 21.32 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.101;0.134;0.074;0.086;0.093;0.093;0.096;0.09;0.133;0.122;0.095;0.101;0.079;0.118;0.085;0.087;0.089;0.103;0.093;0.09;0.118;0.096;0.099;0.082;0.097;0.102;0.089;0.075;0.094;0.103;0.078;0.089;0.07;0.146;0.163;0.111;0.102;0.093;0.109;0.121;0.094;0.096;0.091;0.2 -0.285;0.502;-0.629;-0.361;-0.23;-0.338;-0.551;-0.404;0.551;0.219;-0.258;-0.251;-0.606;0.055;-0.38;-0.564;-0.363;0.02;-0.338;-0.287;0.218;-0.362;-0.127;-0.589;-0.217;-0.135;-0.265;-0.845;-0.411;-0.206;-0.608;-0.425;-0.652;0.949;0.536;-0.428;-0.127;-0.311;-0.35;0.205;-0.212;-0.186;-0.474;nan 0.958;0.942;0.97;0.976;0.956;0.97;0.971;0.95;0.954;0.954;0.97;0.96;0.975;0.959;0.967;0.961;0.967;0.957;0.97;0.975;0.963;0.98;0.97;0.973;0.965;0.964;0.973;0.974;0.958;0.976;0.98;0.98;0.963;0.952;0.911;0.924;0.922;0.949;0.906;0.925;0.962;0.952;0.942;0.883 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.46123;24.74668;24.109;18.58658;24.38885;24.51913;19.6896;22.81151;23.53839;21.44626;25.07795;24.79174;21.20799;26.24984;35.06762;35.64471;21.11028;20.58619;17.82033;18.83766;16.80414;19.22226;17.57104;21.05641;20.35315;18.66787;20.0365;22.38113;21.61429;19.4346;18.64799;18.36082;18.59229;17.25227;20.8316;22.09962;16.65573;15.64007;13.38188;17.78917;16.0222;14.69732;14.38382;18.39427;18.92799;18.85186;20.05159;20.39677;22.67695;19.51291;19.03814;18.54035;19.55321;20.92543;16.07317;18.56394;23.35677;19.06586;17.01745;13.43074;19.48142;21.26861;23.21618;24.81757;23.79803;20.12367;17.3137;21.88334;23.06622;21.27692;20.66404;23.91446;19.52665;24.36902;23.13509;21.73965;20.74074;19.57155;19.86944;18.26474;19.49155;20.24255;20.20256;19.95781;20.60651;22.90376;16.90185;20.58176;19.3778;20.0889;23.95322;26.23448;19.8572;21.50401;20.39375;20.62872;23.27315;18.9398;15.58993;16.35314;18.17926;16.53681;19.20738;16.79136;16.77208;16.65612;17.81568;15.50134;20.21726;19.80967;21.13241;18.43091;15.58785;17.4398;20.86605;21.54921;20.12225;16.9792;20.34828;18.67729;21.63027;21.72312;23.64384;18.63524;24.06316;20.68285;17.58031;18.75537;22.98057;20.68424;19.93027;19.77824;16.07107;17.27292;22.14187;23.89058;23.05211;23.14628;18.64995;21.50125;14.79459;16.77243;17.68814;18.1587;12.9977;18.90964;16.97308;16.45804;19.0487;19.31495;17.99523;14.41731;14.19586;17.67814;15.49262;14.03861;10.95209;15.58874;14.01062;16.52716;17.14991;15.6102;14.90543;14.25982;19.07867;16.36638;15.99094;17.7241;14.65621;16.91274;14.58849;16.17743;15.62484;15.45345;14.83296;15.36191;16.71699;17.65251;14.82984;15.75945;14.87125;13.11886;18.88664;15.09674;18.40884;18.0887;15.17747;13.94554;14.32205;17.48604;13.17015;16.39033;12.52902;18.16314;13.48882;16.09965;15.93371;14.19498;14.75038;15.8493;16.53956;15.46075;16.90006;15.65365;17.46128;17.02995;17.24965;18.56916;15.00102;19.78384;22.88314;21.10283;19.38714;14.78437;18.76516;15.02054;18.70307;16.76144;19.64483;16.59594;20.42851;16.96296;16.03249;18.26709;15.386;13.42371;16.60905;16.01147;15.31377;15.04459;18.13232;18.05045;14.27011;18.57164;13.19961;16.60146;14.4168;16.70928;22.97982;13.70254;17.18031;14.50861;18.10058;17.04343;14.09808;19.2667;16.50226;11.70757;13.81661;17.00447;21.26159;22.1898;21.06945;21.02273;23.64957;21.75814;20.88539;20.46166;24.53397;30.38727;29.55226;30.37894;22.60204;24.49634;17.23084;20.1577;23.85313;23.59066;19.4981;24.86646;33.87238;23.04679;31.8479;21.84947;23.74955;28.82489;22.72143;29.83531;29.9783;35.50244;32.72767;41.26074;21.86529;26.90071;22.20072;29.22633;22.89211;41.43839;31.3084;29.22041;39.65972;35.46521;32.57204;33.21352;38.32215;32.5813;34.23198;38.45076;40.51277;40.49836;33.5664;33.31529;25.4285;35.51364;41.69381;34.17723;47.60613;33.47006;41.76523;46.80365;46.01348;43.45878;43.91472;40.73549;37.11451;18.402;14.82239;18.86835;14.56259;16.74789;17.11571;12.63977;20.01359;23.139;25.30177;30.01103;20.13386;24.42338;22.08261;26.88343;33.29318;35.70463;36.58905;31.1299;34.86062;36.26744;32.40783;35.42693;36.80892;36.744;33.86726;35.02864;42.90312;37.07838;41.68771;37.9205;33.14865;28.98387;37.04396;38.89116;36.76297;36.06626;33.09798;34.86188;31.48282;28.34408 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;8;9;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_A:ASP.16-.;7EBU_A:ILE.18-.;7EBU_A:SER.19-.;7EBU_A:PRO.20-.;7EBU_A:PRO.21-.;7EBU_A:VAL.22-.;7EBU_A:ARG.23-.;7EBU_A:VAL.25-.;7EBU_A:VAL.43-.;7EBU_A:LEU.45-.;7EBU_A:HIS.50-.;7EBU_A:LEU.51-.;7EBU_A:PHE.55-.;7EBU_A:ASN.59-.;7EBU_A:PRO.60-.;7EBU_A:LEU.61-.;7EBU_A:HIS.62-.;7EBU_A:ALA.63-.;7EBU_A:VAL.64-.;7EBU_A:PRO.65-.;7EBU_A:VAL.66-.;7EBU_A:LEU.74-.;7EBU_A:THR.75-.;7EBU_A:ASP.76-.;7EBU_A:SER.77-.;7EBU_A:HIS.78-.;7EBU_A:ALA.79-.;7EBU_A:ILE.80-.;7EBU_A:ILE.81-.;7EBU_A:LEU.109-.;7EBU_A:ASN.112-.;7EBU_A:ASN.113-.;7EBU_A:ALA.114-.;7EBU_A:PHE.117-.;7EBU_A:GLN.118-.;7EBU_A:GLU.120-.;7EBU_A:SER.121-.;7EBU_A:MET.124-.;7EBU_A:ARG.125-.;7EBU_A:ILE.128-.;7EBU_A:PRO.171-.;7EBU_A:THR.178-.;7EBU_A:LEU.217-.;7EBU_F:ZF1..-. 0.0 0.0 1.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 15.1409;21.38388;17.75634;18.05189;17.59718;17.12863;22.79707;22.81129;25.03932;15.67203;18.69868;19.15532;18.78012;22.30224;26.94852;20.64011;21.39713;30.52793;29.90165;24.65264 15.140900611877441;21.383878707885742;17.75634002685547;18.05188751220703;17.597179412841797;17.128631591796875;22.79707145690918;22.811288833618164;25.03931999206543;15.672029495239258;18.698680877685547;19.155317306518555;18.780118942260742;22.3022403717041;26.948518753051758;20.64011001586914;21.39712905883789;30.527931213378906;29.901649475097656;24.65264129638672 17.683138847351074;17.683138847351074;17.25227165222168;17.11570930480957;16.973079681396484;18.647991180419922;18.500564575195312;20.407402992248535;21.928879737854004;20.58618927001953;21.676971435546875;21.739652633666992;20.684240341186523;21.739652633666992;22.082611083984375;22.942164421081543;22.3022403717041;22.857523918151855;23.643840789794922;22.222055435180664 False 20.0 20.0 0.0 0.3933479785919189 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_E 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__1__2.A__2.E_2.F 7ebu 1 holo 44 19 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.E;2.F A;A 2;3 7ebu__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 -28.791500000000003;60.603649999999995;-42.0208 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 13 2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_21_type:hydrophobic_contacts;2.A_117_type:hydrophobic_contacts;2.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_50_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;2.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.F;2.U A;A 3;5 2.A_21_13;2.A_117_109;2.A_50_42;2.A_62_54;2.A_75_67;2.A_64_56;2.A_78_70;2.A_77_69;2.A_76_68;2.A_113_105 1.A_110_102;1.A_114_106;1.A_115_107;2.A_18_10;2.A_19_11;2.A_20_12;2.A_21_13;2.A_45_37;2.A_50_42;2.A_51_43;2.A_61_53;2.A_62_54;2.A_63_55;2.A_64_56;2.A_65_57;2.A_75_67;2.A_76_68;2.A_77_69;2.A_78_70;2.A_80_72;2.A_113_105;2.A_117_109;2.A_118_110;2.A_121_113;2.A_125_117 15.0 0.66 18.0 0.77 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.37'] ['17.94'] ['0.26'] ['4.86'] ['131.60'] Fail GSH -1996910 101 7EBU__J__GSH 0.966 0.078 22.4 1.0 20.0 1.0 B 301.0 J 2.0 . True 0.105;0.109;0.074;0.1;0.085;0.094;0.106;0.096;0.118;0.112;0.091;0.094;0.083;0.097;0.086;0.089;0.088;0.107;0.087;0.102;0.118;0.093;0.067;0.086;0.083;0.077;0.087;0.098;0.089;0.106;0.091;0.105;0.082;0.156;0.14;0.124;0.115;0.093;0.139;0.115;0.099;0.104;0.134 -0.222;-0.068;-0.629;-0.099;-0.38;-0.316;-0.396;-0.271;0.218;-0.004;-0.328;-0.407;-0.513;-0.293;-0.361;-0.519;-0.381;0.102;-0.471;-0.062;0.218;-0.43;-0.753;-0.525;-0.468;-0.574;-0.305;-0.32;-0.525;-0.139;-0.392;-0.161;-0.407;1.181;0.179;-0.244;0.125;-0.598;0.616;0.182;-0.127;-0.183;nan 0.961;0.969;0.986;0.962;0.962;0.966;0.957;0.955;0.946;0.96;0.981;0.976;0.961;0.974;0.971;0.968;0.967;0.967;0.95;0.966;0.97;0.985;0.981;0.978;0.96;0.975;0.974;0.976;0.978;0.975;0.963;0.971;0.953;0.951;0.931;0.918;0.926;0.895;0.92;0.937;0.966;0.953;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.94085;28.05507;29.08607;22.54245;22.74727;29.65279;23.77803;25.55167;21.53848;25.39262;28.01188;21.3452;25.19967;27.21898;33.57465;32.4047;20.01628;20.70252;19.55151;16.01978;19.92671;22.35892;16.75605;22.96435;21.87625;17.65118;18.89189;26.34303;15.80971;18.92711;21.45828;20.89496;16.75363;19.71118;21.01302;17.48252;17.79872;22.1843;20.22556;17.90913;18.17645;20.04325;16.35141;18.16457;17.08291;18.51257;17.11758;17.6288;18.98149;19.89476;15.72289;20.80373;22.24692;21.93287;15.97688;17.77402;21.61946;19.44513;18.25229;17.27904;23.04612;21.26454;23.33214;29.73825;24.6513;26.14358;21.74853;23.00296;25.7539;23.38583;25.12781;21.22761;22.0604;25.55593;26.54253;25.38378;18.06848;18.71816;19.99701;20.00836;19.10592;15.82665;21.33496;20.06423;20.4027;20.2099;21.00472;17.38563;20.58874;19.96432;22.44192;24.5298;20.96816;26.33521;22.30543;22.0406;24.97014;16.65546;20.56764;22.5507;19.79732;24.35775;18.54318;18.60326;20.39535;19.76495;20.46178;19.28788;21.57892;20.6617;18.73776;20.58768;16.99849;16.57453;17.46527;21.76471;19.46807;21.62207;19.59455;21.97766;20.5538;22.10095;21.81167;16.60805;20.70569;20.97257;20.20092;18.89571;20.21139;24.16413;22.06852;17.02326;20.33534;25.89005;24.26469;24.33014;25.22095;26.40145;15.18708;19.84038;16.99151;20.1929;19.54259;17.74953;16.24856;17.54153;13.8875;17.46666;20.86385;18.15153;18.05381;17.92239;16.85712;15.97995;15.55535;14.27215;12.111;14.47585;16.12173;17.81146;18.89779;20.56412;14.73329;16.1628;15.08891;19.93688;17.18285;18.30478;15.9602;19.16699;13.46396;18.20799;15.87957;16.15043;17.87301;18.03823;16.1333;17.87868;18.10523;18.06173;14.88289;14.09644;15.71881;11.96747;16.57742;17.57808;15.67192;14.75046;17.42353;18.66953;16.56262;16.78889;15.91835;15.91662;13.62343;18.56475;18.46706;16.55562;15.33322;15.71202;17.10241;16.01369;15.83389;17.15657;18.15517;21.39956;18.13395;17.79138;16.19716;18.35021;20.56118;18.19256;20.37434;13.88809;20.97478;16.08864;15.81102;19.58021;18.87058;20.10108;19.6705;20.27058;18.6544;15.56023;19.26204;15.38868;16.80418;17.75027;18.55665;23.87717;20.12264;21.76946;15.68845;17.5673;16.23524;17.21936;13.53401;19.68232;19.91621;17.17296;15.46887;18.3666;20.53788;17.7861;19.28202;16.50224;14.24268;16.11894;15.94393;17.53792;20.28344;21.97159;19.62422;19.87317;22.8456;20.32542;20.85646;20.61081;31.23726;29.1583;29.67644;27.70789;25.54061;22.53546;22.19554;19.37313;25.29085;23.30166;20.55494;22.38185;33.24773;35.29156;24.65475;25.33895;27.11717;31.15181;28.18899;23.05865;25.91338;31.8644;39.7124;46.22923;27.13959;34.15581;36.46337;43.50533;34.93268;44.4614;45.76005;33.18987;31.60952;36.58328;39.80412;42.06857;34.77498;39.10017;32.6911;37.06503;44.47733;48.15153;48.7778;44.86839;41.7287;37.65418;34.75392;17.75358;18.23978;22.54073;19.20173;16.33675;20.27215;17.32489;22.14035;18.98324;23.21816;24.29819;22.39162;19.73786;22.18687;24.14782;26.94797;34.50712;36.00132;27.39636;24.16883;31.17098;21.61128;34.77414;35.85678;36.26715;31.52639;31.99031;34.46399;35.98585;33.89476;35.36591;30.91868;30.26347;30.70724;38.24517;28.73724;34.34365;31.13591;34.91158;31.60379;29.7526 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;7;8;7;7;8;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;7;8;7;7;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_B:ASP.16-.;7EBU_B:ILE.18-.;7EBU_B:SER.19-.;7EBU_B:PRO.20-.;7EBU_B:PRO.21-.;7EBU_B:VAL.22-.;7EBU_B:ARG.23-.;7EBU_B:VAL.25-.;7EBU_B:VAL.43-.;7EBU_B:LEU.45-.;7EBU_B:HIS.50-.;7EBU_B:LEU.51-.;7EBU_B:PHE.55-.;7EBU_B:ASN.59-.;7EBU_B:PRO.60-.;7EBU_B:LEU.61-.;7EBU_B:HIS.62-.;7EBU_B:ALA.63-.;7EBU_B:VAL.64-.;7EBU_B:PRO.65-.;7EBU_B:VAL.66-.;7EBU_B:LEU.74-.;7EBU_B:THR.75-.;7EBU_B:ASP.76-.;7EBU_B:SER.77-.;7EBU_B:HIS.78-.;7EBU_B:ALA.79-.;7EBU_B:ILE.80-.;7EBU_B:ILE.81-.;7EBU_B:LEU.109-.;7EBU_B:ASN.112-.;7EBU_B:ASN.113-.;7EBU_B:ALA.114-.;7EBU_B:PHE.117-.;7EBU_B:GLN.118-.;7EBU_B:GLU.120-.;7EBU_B:MET.124-.;7EBU_B:ARG.125-.;7EBU_B:ILE.128-.;7EBU_B:PRO.171-.;7EBU_B:THR.178-.;7EBU_B:LEU.217-.;7EBU_K:ZF1..-. 0.0 0.0 2.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 18.91768;18.74149;20.61227;16.3493;17.28891;20.1236;22.26927;25.68185;27.85245;21.84025;22.31958;22.49281;17.2401;26.73316;25.31805;25.08971;22.82511;22.71154;22.77383;30.92226 18.917680740356445;18.741491317749023;20.612272262573242;16.349300384521484;17.288909912109375;20.12360191345215;22.269271850585938;25.681848526000977;27.852449417114258;21.84025001525879;22.319580078125;22.492809295654297;17.240100860595703;26.7331600189209;25.31804847717285;25.089710235595703;22.82510757446289;22.71154022216797;22.77383041381836;30.922260284423828 18.038230895996094;17.878679275512695;17.74953269958496;17.791379928588867;17.76818561553955;19.104564666748047;18.741491317749023;20.705690383911133;22.068517684936523;21.80915069580078;22.42586326599121;22.44718837738037;22.068517684936523;22.747272491455078;22.538955688476562;23.774978637695312;22.77383041381836;24.264690399169922;23.105467796325684;24.709924697875977 False 20.0 20.0 0.0 0.412503719329834 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_J 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__2__1.B__1.J_1.K 7ebu 2 holo 43 19 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.J;1.K B;B 2;3 7ebu__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 -15.7743;29.2583;-5.0291 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 11 1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_117_type:hydrophobic_contacts;1.B_21_type:hydrophobic_contacts;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.K;1.V B;B 3;5 1.B_76_71;1.B_117_112;1.B_113_108;1.B_50_45;1.B_62_57;1.B_64_59;1.B_21_16;1.B_78_73;1.B_77_72 1.B_18_13;1.B_19_14;1.B_20_15;1.B_21_16;1.B_22_17;1.B_45_40;1.B_50_45;1.B_51_46;1.B_61_56;1.B_62_57;1.B_63_58;1.B_64_59;1.B_65_60;1.B_75_70;1.B_76_71;1.B_77_72;1.B_78_73;1.B_113_108;1.B_117_112;1.B_118_113;1.B_121_116;1.B_125_120;2.B_110_105;2.B_114_109;2.B_115_110 15.0 0.69 18.0 0.8 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3'] ['677', '843', '285'] ['117.48', '48.34', '139.43'] ['48.41', '20.81', '60.41'] ['0.12', '0.70', '0.08'] ['4.14', '4.51', '4.91'] ['-27.15', '138.41', '179.31'] Fail GSH -1996912 103 7EBU__J__GSH 0.966 0.078 22.4 1.0 20.0 1.0 B 301.0 J 2.0 . True 0.105;0.109;0.074;0.1;0.085;0.094;0.106;0.096;0.118;0.112;0.091;0.094;0.083;0.097;0.086;0.089;0.088;0.107;0.087;0.102;0.118;0.093;0.067;0.086;0.083;0.077;0.087;0.098;0.089;0.106;0.091;0.105;0.082;0.156;0.14;0.124;0.115;0.093;0.139;0.115;0.099;0.104;0.134 -0.222;-0.068;-0.629;-0.099;-0.38;-0.316;-0.396;-0.271;0.218;-0.004;-0.328;-0.407;-0.513;-0.293;-0.361;-0.519;-0.381;0.102;-0.471;-0.062;0.218;-0.43;-0.753;-0.525;-0.468;-0.574;-0.305;-0.32;-0.525;-0.139;-0.392;-0.161;-0.407;1.181;0.179;-0.244;0.125;-0.598;0.616;0.182;-0.127;-0.183;nan 0.961;0.969;0.986;0.962;0.962;0.966;0.957;0.955;0.946;0.96;0.981;0.976;0.961;0.974;0.971;0.968;0.967;0.967;0.95;0.966;0.97;0.985;0.981;0.978;0.96;0.975;0.974;0.976;0.978;0.975;0.963;0.971;0.953;0.951;0.931;0.918;0.926;0.895;0.92;0.937;0.966;0.953;0.934 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 22.94085;28.05507;29.08607;22.54245;22.74727;29.65279;23.77803;25.55167;21.53848;25.39262;28.01188;21.3452;25.19967;27.21898;33.57465;32.4047;20.01628;20.70252;19.55151;16.01978;19.92671;22.35892;16.75605;22.96435;21.87625;17.65118;18.89189;26.34303;15.80971;18.92711;21.45828;20.89496;16.75363;19.71118;21.01302;17.48252;17.79872;22.1843;20.22556;17.90913;18.17645;20.04325;16.35141;18.16457;17.08291;18.51257;17.11758;17.6288;18.98149;19.89476;15.72289;20.80373;22.24692;21.93287;15.97688;17.77402;21.61946;19.44513;18.25229;17.27904;23.04612;21.26454;23.33214;29.73825;24.6513;26.14358;21.74853;23.00296;25.7539;23.38583;25.12781;21.22761;22.0604;25.55593;26.54253;25.38378;18.06848;18.71816;19.99701;20.00836;19.10592;15.82665;21.33496;20.06423;20.4027;20.2099;21.00472;17.38563;20.58874;19.96432;22.44192;24.5298;20.96816;26.33521;22.30543;22.0406;24.97014;16.65546;20.56764;22.5507;19.79732;24.35775;18.54318;18.60326;20.39535;19.76495;20.46178;19.28788;21.57892;20.6617;18.73776;20.58768;16.99849;16.57453;17.46527;21.76471;19.46807;21.62207;19.59455;21.97766;20.5538;22.10095;21.81167;16.60805;20.70569;20.97257;20.20092;18.89571;20.21139;24.16413;22.06852;17.02326;20.33534;25.89005;24.26469;24.33014;25.22095;26.40145;15.18708;19.84038;16.99151;20.1929;19.54259;17.74953;16.24856;17.54153;13.8875;17.46666;20.86385;18.15153;18.05381;17.92239;16.85712;15.97995;15.55535;14.27215;12.111;14.47585;16.12173;17.81146;18.89779;20.56412;14.73329;16.1628;15.08891;19.93688;17.18285;18.30478;15.9602;19.16699;13.46396;18.20799;15.87957;16.15043;17.87301;18.03823;16.1333;17.87868;18.10523;18.06173;14.88289;14.09644;15.71881;11.96747;16.57742;17.57808;15.67192;14.75046;17.42353;18.66953;16.56262;16.78889;15.91835;15.91662;13.62343;18.56475;18.46706;16.55562;15.33322;15.71202;17.10241;16.01369;15.83389;17.15657;18.15517;21.39956;18.13395;17.79138;16.19716;18.35021;20.56118;18.19256;20.37434;13.88809;20.97478;16.08864;15.81102;19.58021;18.87058;20.10108;19.6705;20.27058;18.6544;15.56023;19.26204;15.38868;16.80418;17.75027;18.55665;23.87717;20.12264;21.76946;15.68845;17.5673;16.23524;17.21936;13.53401;19.68232;19.91621;17.17296;15.46887;18.3666;20.53788;17.7861;19.28202;16.50224;14.24268;16.11894;15.94393;17.53792;20.28344;21.97159;19.62422;19.87317;22.8456;20.32542;20.85646;20.61081;31.23726;29.1583;29.67644;27.70789;25.54061;22.53546;22.19554;19.37313;25.29085;23.30166;20.55494;22.38185;33.24773;35.29156;24.65475;25.33895;27.11717;31.15181;28.18899;23.05865;25.91338;31.8644;39.7124;46.22923;27.13959;34.15581;36.46337;43.50533;34.93268;44.4614;45.76005;33.18987;31.60952;36.58328;39.80412;42.06857;34.77498;39.10017;32.6911;37.06503;44.47733;48.15153;48.7778;44.86839;41.7287;37.65418;34.75392;17.75358;18.23978;22.54073;19.20173;16.33675;20.27215;17.32489;22.14035;18.98324;23.21816;24.29819;22.39162;19.73786;22.18687;24.14782;26.94797;34.50712;36.00132;27.39636;24.16883;31.17098;21.61128;34.77414;35.85678;36.26715;31.52639;31.99031;34.46399;35.98585;33.89476;35.36591;30.91868;30.26347;30.70724;38.24517;28.73724;34.34365;31.13591;34.91158;31.60379;29.7526 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;7;8;7;7;8;19 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;7;8;7;7;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_B:ASP.16-.;7EBU_B:ILE.18-.;7EBU_B:SER.19-.;7EBU_B:PRO.20-.;7EBU_B:PRO.21-.;7EBU_B:VAL.22-.;7EBU_B:ARG.23-.;7EBU_B:VAL.25-.;7EBU_B:VAL.43-.;7EBU_B:LEU.45-.;7EBU_B:HIS.50-.;7EBU_B:LEU.51-.;7EBU_B:PHE.55-.;7EBU_B:ASN.59-.;7EBU_B:PRO.60-.;7EBU_B:LEU.61-.;7EBU_B:HIS.62-.;7EBU_B:ALA.63-.;7EBU_B:VAL.64-.;7EBU_B:PRO.65-.;7EBU_B:VAL.66-.;7EBU_B:LEU.74-.;7EBU_B:THR.75-.;7EBU_B:ASP.76-.;7EBU_B:SER.77-.;7EBU_B:HIS.78-.;7EBU_B:ALA.79-.;7EBU_B:ILE.80-.;7EBU_B:ILE.81-.;7EBU_B:LEU.109-.;7EBU_B:ASN.112-.;7EBU_B:ASN.113-.;7EBU_B:ALA.114-.;7EBU_B:PHE.117-.;7EBU_B:GLN.118-.;7EBU_B:GLU.120-.;7EBU_B:MET.124-.;7EBU_B:ARG.125-.;7EBU_B:ILE.128-.;7EBU_B:PRO.171-.;7EBU_B:THR.178-.;7EBU_B:LEU.217-.;7EBU_K:ZF1..-. 0.0 0.0 2.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 18.91768;18.74149;20.61227;16.3493;17.28891;20.1236;22.26927;25.68185;27.85245;21.84025;22.31958;22.49281;17.2401;26.73316;25.31805;25.08971;22.82511;22.71154;22.77383;30.92226 18.917680740356445;18.741491317749023;20.612272262573242;16.349300384521484;17.288909912109375;20.12360191345215;22.269271850585938;25.681848526000977;27.852449417114258;21.84025001525879;22.319580078125;22.492809295654297;17.240100860595703;26.7331600189209;25.31804847717285;25.089710235595703;22.82510757446289;22.71154022216797;22.77383041381836;30.922260284423828 18.038230895996094;17.878679275512695;17.74953269958496;17.791379928588867;17.76818561553955;19.104564666748047;18.741491317749023;20.705690383911133;22.068517684936523;21.80915069580078;22.42586326599121;22.44718837738037;22.068517684936523;22.747272491455078;22.538955688476562;23.774978637695312;22.77383041381836;24.264690399169922;23.105467796325684;24.709924697875977 False 20.0 20.0 0.0 0.412503719329834 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_J 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__2__2.B__2.J_2.K 7ebu 2 holo 43 20 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.J;2.K B;B 2;3 7ebu__2__2.J 2 J GSH SMALLMOLECULE cofactor 11 -29.2583;15.7743;5.0291 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 25 12 2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_76_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_117_type:hydrophobic_contacts;2.B_21_type:hydrophobic_contacts;2.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.K;2.V B;B 3;5 2.B_21_16;2.B_117_112;2.B_50_45;2.B_62_57;2.B_64_59;2.B_78_73;2.B_77_72;2.B_76_71;2.B_113_108 1.B_110_105;1.B_114_109;1.B_115_110;2.B_18_13;2.B_19_14;2.B_20_15;2.B_21_16;2.B_22_17;2.B_45_40;2.B_50_45;2.B_51_46;2.B_61_56;2.B_62_57;2.B_63_58;2.B_64_59;2.B_65_60;2.B_75_70;2.B_76_71;2.B_77_72;2.B_78_73;2.B_113_108;2.B_117_112;2.B_118_113;2.B_121_116;2.B_125_120 15.0 0.69 18.0 0.8 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2', 'O31,C3,CA3,N3'] ['677', '843', '285'] ['117.48', '48.34', '139.43'] ['48.41', '20.81', '60.41'] ['0.12', '0.70', '0.08'] ['4.14', '4.51', '4.91'] ['-27.15', '138.41', '179.31'] Fail GSH -1996914 105 7EBU__M__GSH 0.96 0.081 21.75 1.0 20.0 1.0 C 301.0 M 2.0 . True 0.091;0.125;0.092;0.097;0.106;0.092;0.104;0.081;0.174;0.104;0.081;0.084;0.098;0.092;0.12;0.108;0.084;0.106;0.103;0.1;0.098;0.09;0.085;0.089;0.082;0.104;0.103;0.1;0.068;0.088;0.092;0.091;0.094;0.121;0.118;0.148;0.14;0.111;0.094;0.064;0.109;0.095;0.193 -0.445;0.297;-0.306;-0.155;0.013;-0.36;-0.427;-0.604;1.462;-0.183;-0.504;-0.631;-0.165;-0.376;0.174;-0.03;-0.367;-0.049;-0.043;-0.182;-0.318;-0.303;-0.541;-0.36;-0.486;0.041;-0.205;-0.274;-0.989;-0.442;-0.376;-0.224;-0.258;-0.116;-0.329;0.697;0.13;-0.023;-0.212;-0.711;0.068;-0.385;nan 0.975;0.904;0.921;0.96;0.95;0.964;0.974;0.976;0.94;0.953;0.959;0.956;0.972;0.955;0.95;0.957;0.955;0.945;0.972;0.952;0.96;0.979;0.977;0.956;0.978;0.946;0.967;0.972;0.979;0.976;0.982;0.961;0.965;0.923;0.926;0.908;0.873;0.947;0.964;0.978;0.943;0.947;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 28.35571;26.05696;24.91634;18.73846;20.89572;25.414;28.36432;28.46974;21.68998;26.19767;24.30336;22.07411;29.81257;24.56535;24.85338;22.29393;20.19295;24.18978;25.38785;20.8248;17.92119;16.35165;20.04247;19.90806;23.96614;20.36266;18.43407;19.10345;16.46366;21.23637;18.26221;19.16677;22.09282;21.48347;18.77741;17.20926;15.67542;20.9553;18.08768;16.05842;13.70549;16.12752;15.7308;17.82428;19.06223;21.15199;20.15247;23.99289;20.49331;21.47841;19.35495;17.87783;17.89214;21.25681;20.9481;15.5547;13.57992;14.05521;26.43653;24.54904;25.27246;23.53704;28.37086;28.87279;24.88399;24.92626;23.30972;31.96714;27.6641;31.59177;29.95901;30.52254;25.87021;28.0438;25.49688;28.73703;26.08888;25.3158;24.84413;26.2727;26.31102;24.58238;30.65295;31.65671;28.17232;32.29054;30.27415;32.74207;28.37886;28.88508;22.91201;27.53476;29.49159;31.86402;28.75834;28.08825;25.41419;25.14178;24.29002;20.2795;22.8676;20.09813;22.1431;19.67662;23.87858;25.21852;18.28118;23.4974;23.09645;22.20102;22.96409;30.20405;28.52313;18.67159;21.02776;22.13279;20.71149;25.43433;22.11569;29.83178;26.1487;22.44837;25.46134;26.01779;25.46322;26.5076;27.05887;32.79683;22.12932;23.85271;26.88779;19.27124;25.43381;24.59096;17.78255;23.1557;21.5345;22.46172;22.76839;19.8398;16.82618;19.42591;22.55303;18.69586;16.68933;17.67551;15.93693;21.49429;18.99705;21.1108;20.6744;20.20382;20.53969;16.11019;17.04424;17.669;20.89273;21.07105;17.82515;16.73603;16.22728;16.51114;16.67624;17.9781;16.35372;17.25657;20.60689;19.59362;19.34935;15.17187;18.64658;19.97658;16.98657;20.53858;17.43513;19.70599;16.96241;14.3221;17.20443;16.72796;18.40903;14.47968;14.44585;16.75731;16.56894;14.15161;13.73734;14.04789;14.77049;15.25842;14.76549;15.8358;10.82791;13.43513;15.18487;15.82768;18.11026;13.02842;16.78631;15.72503;19.37261;20.56972;15.98053;13.79063;15.17252;18.36897;15.39247;18.29737;18.77266;17.04066;19.09803;15.78257;17.80034;17.86323;17.14655;16.10224;16.89838;15.40812;15.02085;16.08743;13.59811;13.31644;20.33981;18.60599;17.69795;16.64107;17.23493;22.15473;20.28284;14.38185;16.23395;15.05964;18.3829;19.48735;13.97187;15.64331;15.80661;17.02301;17.3557;21.85724;20.12198;20.9103;16.59548;16.32566;15.51732;19.40316;22.17811;19.04984;19.81629;24.21326;23.31376;20.71914;20.28632;16.82912;20.30955;24.09592;19.0069;21.63446;26.11064;33.55325;32.91777;27.50351;34.65163;17.33948;27.63548;25.3522;26.56999;22.28118;37.77611;27.53381;29.54642;42.44757;22.95483;30.07741;32.24962;28.35678;33.80467;40.06762;27.2745;33.9073;37.4684;38.53258;34.02953;45.12551;40.20303;46.42785;48.39205;39.78417;45.27136;39.44366;35.88612;46.07969;42.12598;38.566;38.61912;49.36775;36.28977;19.74889;18.77073;18.92254;16.55171;18.45736;20.42428;19.72431;17.78847;12.81665;21.04091;16.85213;21.36416;23.22166;18.38193;20.04558;23.56385;22.1867;22.21517;20.53856;17.25083;27.67096;29.94123;28.86935;31.04187;32.32984;29.26188;31.1477;34.09028;33.6271;38.7511;35.59548;41.28145;39.64699;38.56586;33.65924;41.27849;39.72567;35.7348;40.59279;42.68201;41.65352;41.68425;44.92479;42.8553;48.97762;43.1249;40.06321 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;12;9;8;7;8;9;19 8;5;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;8;7;6;7;8;19 8;5;6;7;7;7;11;7;7;8;10;8;11;8;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;11;8;7;6;7;8;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_C:ASP.16-.;7EBU_C:ILE.18-.;7EBU_C:SER.19-.;7EBU_C:PRO.20-.;7EBU_C:PRO.21-.;7EBU_C:VAL.22-.;7EBU_C:ARG.23-.;7EBU_C:VAL.25-.;7EBU_C:VAL.43-.;7EBU_C:LEU.45-.;7EBU_C:HIS.50-.;7EBU_C:LEU.51-.;7EBU_C:PHE.55-.;7EBU_C:ASN.59-.;7EBU_C:LEU.61-.;7EBU_C:HIS.62-.;7EBU_C:ALA.63-.;7EBU_C:VAL.64-.;7EBU_C:PRO.65-.;7EBU_C:VAL.66-.;7EBU_C:LEU.74-.;7EBU_C:THR.75-.;7EBU_C:ASP.76-.;7EBU_C:SER.77-.;7EBU_C:HIS.78-.;7EBU_C:ALA.79-.;7EBU_C:ILE.80-.;7EBU_C:ILE.81-.;7EBU_C:LEU.109-.;7EBU_C:ASN.112-.;7EBU_C:ASN.113-.;7EBU_C:ALA.114-.;7EBU_C:PHE.117-.;7EBU_C:GLN.118-.;7EBU_C:GLU.120-.;7EBU_C:SER.121-.;7EBU_C:ARG.125-.;7EBU_C:ILE.128-.;7EBU_C:PRO.171-.;7EBU_C:CYS.175-.;7EBU_C:THR.178-.;7EBU_C:LEU.217-.;7EBU_N:ZF1..-. 0.0 0.0 0.0 0.0 0.0 False False M . 2.0 20.0 20.0 0.0 False 18.07574;16.912;17.23731;18.91232;15.65647;13.31061;16.19832;24.09702;20.9451;19.07678;19.98429;22.59168;21.95227;26.47722;27.16333;23.99184;24.32486;30.89212;33.27823;23.89633 18.07573890686035;16.91200065612793;17.2373104095459;18.91231918334961;15.656469345092773;13.310609817504883;16.198318481445312;24.09701919555664;20.945098876953125;19.076780319213867;19.984289169311523;22.5916805267334;21.9522705078125;26.477218627929688;27.163330078125;23.991838455200195;24.324857711791992;30.892118453979492;33.278228759765625;23.896329879760742 18.133350372314453;19.039515495300293;18.40903091430664;17.74025058746338;18.64354133605957;19.76113986968994;20.362659454345703;22.165169715881348;24.143400192260742;22.572355270385742;24.573863983154297;25.410828590393066;24.84412956237793;24.258309364318848;24.189781188964844;26.394118309020996;26.887788772583008;27.41371440887451;27.058868408203125;28.108059883117676 False 20.0 20.0 0.0 0.3211410045623779 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_M 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__3__1.C__1.M_1.N 7ebu 3 holo 43 18 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.M;1.N C;C 2;3 7ebu__3__1.M 1 M GSH SMALLMOLECULE cofactor 11 8.735650000000001;23.2481;-33.65464999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 25 12 1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_21_type:hydrophobic_contacts;1.C_117_type:hydrophobic_contacts;1.C_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.W;1.N C;C 5;3 1.C_76_67;1.C_117_106;1.C_113_102;1.C_50_41;1.C_75_66;1.C_62_53;1.C_64_55;1.C_21_12;1.C_78_69;1.C_77_68 1.C_18_9;1.C_19_10;1.C_20_11;1.C_21_12;1.C_22_13;1.C_45_36;1.C_50_41;1.C_51_42;1.C_61_52;1.C_62_53;1.C_63_54;1.C_64_55;1.C_65_56;1.C_75_66;1.C_76_67;1.C_77_68;1.C_78_69;1.C_112_101;1.C_113_102;1.C_117_106;1.C_118_107;1.C_121_110;2.D_110_104;2.D_114_108;2.D_115_109 15.0 0.7 18.0 0.75 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.46'] ['18.75'] ['0.02'] ['4.63'] ['133.55'] Fail GSH -1996916 107 7EBU__O__GSH 0.956 0.101 22.04 1.0 20.0 1.0 D 301.0 O 2.0 . True 0.155;0.088;0.108;0.064;0.106;0.095;0.086;0.086;0.08;0.096;0.094;0.102;0.084;0.119;0.106;0.098;0.09;0.115;0.076;0.092;0.113;0.092;0.094;0.112;0.109;0.094;0.071;0.095;0.068;0.079;0.086;0.075;0.089;0.118;0.078;0.104;0.112;0.109;0.104;0.156;0.127;0.107;0.077;0.111;0.117 0.917;-0.493;-0.091;-0.808;0.013;-0.193;-0.493;-0.706;-0.627;-0.271;-0.407;-0.458;-0.451;0.152;0.021;-0.276;-0.287;0.063;-0.591;-0.204;0.107;-0.249;-0.316;-0.004;0.068;-0.397;-0.683;-0.258;-0.692;-0.753;-0.594;-0.832;-0.425;0.055;-0.489;-0.026;-0.256;-0.456;-0.093;0.378;0.342;0.032;-0.384;0.108;nan 0.716;0.961;0.953;0.977;0.965;0.963;0.963;0.969;0.978;0.943;0.963;0.949;0.976;0.95;0.938;0.961;0.965;0.942;0.974;0.96;0.941;0.955;0.965;0.958;0.958;0.957;0.974;0.97;0.973;0.979;0.98;0.975;0.971;0.962;0.981;0.958;0.945;0.956;0.967;0.905;0.951;0.961;0.969;0.958;0.932 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 43.85176;44.15636;51.57735;45.92039;46.9834;48.1765;74.93039;52.84636;22.72671;25.0132;25.3177;19.86735;25.06424;27.32413;22.46254;25.17921;26.61025;22.20155;21.52514;19.30858;28.29226;21.95328;23.22548;26.13549;19.41913;25.01155;19.87174;19.90657;22.53176;24.6668;20.5505;20.47705;16.51662;20.47629;18.14592;24.79766;15.06437;19.2141;22.21777;19.44883;20.53738;15.66555;18.25652;21.56055;16.935;21.66491;21.54878;17.68168;17.82573;18.52593;13.94736;18.14742;16.98037;24.67877;19.87064;18.8859;22.54743;17.91256;18.52539;21.39985;16.43624;22.41572;13.7904;18.32017;18.90388;18.87374;20.00531;14.47502;20.51407;23.36242;24.75393;27.52055;19.56607;22.79073;22.49242;18.70806;23.98978;22.56353;25.53359;23.63913;25.07459;20.43401;20.15918;19.3815;27.06176;24.50626;19.94092;21.53698;26.38479;28.30361;33.35514;34.16928;39.70938;38.04642;38.72812;17.06225;21.50642;20.35558;20.01739;20.9422;21.26557;21.48317;21.93157;24.33405;22.37954;17.25182;23.91091;23.84822;22.88351;23.03156;23.89847;26.49067;30.31122;20.75424;24.15178;20.37827;22.44861;20.41358;24.6913;27.27471;21.78644;20.16449;27.00915;21.38596;21.90351;22.47911;18.69309;18.81465;21.12302;21.16102;18.94821;15.99195;22.29618;23.32436;22.10463;21.56125;18.96785;20.31784;24.304;19.25678;19.53736;18.2393;20.7304;16.36926;15.34795;17.93563;17.18481;23.61453;20.21841;23.71775;25.39976;18.31944;24.63542;17.75536;24.09177;28.04313;32.32491;22.7329;22.49157;18.78921;21.90862;18.88005;19.74713;16.18741;18.9206;18.13747;16.33495;18.74857;16.33825;15.81578;16.09089;18.64424;17.2887;16.10226;15.86121;17.74256;15.50389;16.98345;19.72716;20.45782;21.52047;18.12344;17.01532;20.53931;18.99266;17.34126;17.75361;16.76059;18.17798;20.62032;17.71366;16.29665;18.68646;18.69014;16.0411;12.40957;18.87806;16.58373;14.94507;18.20591;18.47636;17.69255;17.72974;16.44595;16.01503;20.51138;16.0611;18.4974;17.91249;14.89267;12.69137;18.04028;15.72899;16.31442;15.03303;15.02997;15.75751;15.24976;15.21256;16.27143;19.35591;14.783;16.78997;16.64889;14.09067;17.12518;14.06867;13.79119;13.96667;16.49872;16.14919;17.03916;20.3135;17.25076;14.25401;19.20523;13.67224;20.07576;15.8349;18.49909;16.8723;13.58996;18.42826;12.64423;14.8428;18.19478;17.74313;17.248;21.38948;15.687;18.07883;18.26034;17.04645;12.84721;17.15612;17.48303;22.44638;17.26764;17.51611;13.09585;14.14157;17.38825;21.06559;13.20097;15.52857;17.24697;15.04284;19.48703;19.8971;20.41113;23.14701;17.7982;16.3466;20.11969;19.752;21.19592;22.27144;23.6842;26.98682;20.4596;23.84506;19.83434;17.30172;23.30723;23.54882;25.46914;26.58058;22.43922;30.97362;33.95187;36.50112;22.89602;23.45924;24.92071;27.53042;25.61063;25.14856;26.14498;29.00162;30.35175;26.50971;23.93608;25.54847;32.50323;29.90279;33.72478;31.79758;35.57154;24.18081;33.35833;34.19663;35.89796;40.99541;35.06278;37.83761;35.95453;46.76335;32.95027;35.7089;33.0273;39.00227;39.64281;38.31243;41.60934;36.9034;42.34491;18.11285;15.56843;16.98317;15.60405;18.94022;20.75957;13.33214;18.89351;19.22478;20.7675;18.8183;22.92192;26.45054;18.15062;25.22017;26.07956;30.00034;22.3277;22.72759;24.6346;28.56341;34.63436;30.22489;27.4438;28.16758;30.61917;26.35674;33.29728;31.803;28.1832;35.19355;29.01751;36.5042;32.30799;38.84133;34.34277;35.2955;31.94417;30.35569 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;. 9;9;9;7;8;8;8;12;8;8;9;12;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;7;8;19 8;8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;9;8;7;6;7;19 8;8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;9;8;7;6;7;19 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBU_A:MET.8-.;7EBU_D:ASP.16-.;7EBU_D:ILE.18-.;7EBU_D:SER.19-.;7EBU_D:PRO.20-.;7EBU_D:PRO.21-.;7EBU_D:VAL.22-.;7EBU_D:ARG.23-.;7EBU_D:VAL.25-.;7EBU_D:VAL.43-.;7EBU_D:LEU.45-.;7EBU_D:ARG.48-.;7EBU_D:HIS.50-.;7EBU_D:LEU.51-.;7EBU_D:PHE.55-.;7EBU_D:ASN.59-.;7EBU_D:PRO.60-.;7EBU_D:LEU.61-.;7EBU_D:HIS.62-.;7EBU_D:ALA.63-.;7EBU_D:VAL.64-.;7EBU_D:PRO.65-.;7EBU_D:VAL.66-.;7EBU_D:LEU.74-.;7EBU_D:THR.75-.;7EBU_D:ASP.76-.;7EBU_D:SER.77-.;7EBU_D:HIS.78-.;7EBU_D:ALA.79-.;7EBU_D:ILE.80-.;7EBU_D:ILE.81-.;7EBU_D:LEU.109-.;7EBU_D:ASN.112-.;7EBU_D:ASN.113-.;7EBU_D:ALA.114-.;7EBU_D:PHE.117-.;7EBU_D:GLN.118-.;7EBU_D:GLU.120-.;7EBU_D:MET.124-.;7EBU_D:ARG.125-.;7EBU_D:ILE.128-.;7EBU_D:PRO.171-.;7EBU_D:CYS.175-.;7EBU_D:THR.178-.;7EBU_P:ZF1..-. 0.0 0.0 1.0 0.0 0.0 False False O . 2.0 20.0 20.0 0.0 False 14.96285;17.26258;17.97924;15.12664;13.26127;17.11168;20.25962;23.45719;20.50055;17.61679;25.08703;20.22891;19.70579;26.14611;26.97193;25.80431;23.77117;31.1024;27.48437;37.01428 14.962849617004395;17.26258087158203;17.97924041748047;15.126640319824219;13.261270523071289;17.11168098449707;20.259620666503906;23.45718765258789;20.50054931640625;17.616790771484375;25.0870304107666;20.228910446166992;19.70578956604004;26.14611053466797;26.9719295501709;25.80430793762207;23.771169662475586;31.102401733398438;27.4843692779541;37.014278411865234 18.040281295776367;18.009760856628418;17.912490844726562;17.736151695251465;17.827811241149902;18.78921127319336;18.719355583190918;20.24426555633545;22.244606018066406;20.477048873901367;21.931570053100586;23.614530563354492;22.43555450439453;22.43555450439453;22.244606018066406;24.212909698486328;24.212909698486328;25.074588775634766;24.85500431060791;25.80430793762207 False 20.0 20.0 0.0 0.3709259033203125 3.5510904788970947 1.95 0.2445 0.1901 3.91 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.82 0.8 7680.0 1.1778826992095388 28.08082667149996 25.78104019165039 1.95 1.95 ? 7EBU True 0.0544 False False 7EBU_GSH_O 7ebu 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 1.95 7ebu__3__2.D__2.O_2.P 7ebu 3 holo 43 17 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.O;2.P D;D 2;3 7ebu__3__2.O 2 O GSH SMALLMOLECULE cofactor 11 22.4234;14.505849999999999;-47.657500000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 24 11 2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_21_type:hydrophobic_contacts;2.D_117_type:hydrophobic_contacts;2.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.P;2.X D;D 3;5 2.D_21_15;2.D_117_111;2.D_50_44;2.D_62_56;2.D_64_58;2.D_78_72;2.D_77_71;2.D_76_70;2.D_113_107 1.C_110_99;1.C_114_103;1.C_115_104;2.D_19_13;2.D_20_14;2.D_21_15;2.D_45_39;2.D_50_44;2.D_51_45;2.D_61_55;2.D_62_56;2.D_63_57;2.D_64_58;2.D_65_59;2.D_75_69;2.D_76_70;2.D_77_71;2.D_78_72;2.D_80_74;2.D_113_107;2.D_117_111;2.D_118_112;2.D_120_114;2.D_125_119 15.0 0.72 18.0 0.76 23.0 ['O12,C1,CA1,N1', 'C3,CA3,N3,C2'] ['677', '843'] ['117.73', '45.31'] ['48.59', '18.63'] ['0.15', '0.30'] ['4.14', '4.74'] ['-26.80', '133.28'] Fail GSH -1997086 277 7EBW__E__GSH 0.982 0.085 23.64 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.092;0.119;0.06;0.086;0.08;0.093;0.096;0.088;0.103;0.09;0.085;0.083;0.087;0.066;0.071;0.08;0.086;0.071;0.08;0.079;0.109;0.082;0.063;0.077;0.087;0.083;0.107;0.094;0.093;0.103;0.085;0.093;0.078;0.095;0.119;0.108;0.113;0.138;0.095;0.076;0.087;0.105;0.09 -0.429;0.16;-0.88;-0.361;-0.474;-0.338;-0.551;-0.449;-0.116;-0.497;-0.433;-0.653;-0.42;-0.806;-0.642;-0.72;-0.416;-0.631;-0.627;-0.493;0.018;-0.676;-0.832;-0.668;-0.396;-0.468;0.102;-0.411;-0.434;-0.206;-0.492;-0.359;-0.489;-0.234;-0.148;-0.47;0.085;0.099;-0.388;-0.549;-0.362;-0.161;nan 0.98;0.958;0.991;0.978;0.981;0.965;0.974;0.961;0.965;0.964;0.978;0.981;0.973;0.985;0.97;0.991;0.975;0.977;0.98;0.982;0.963;0.981;0.983;0.983;0.981;0.981;0.964;0.936;0.953;0.973;0.985;0.983;0.977;0.98;0.958;0.976;0.957;0.926;0.962;0.97;0.976;0.923;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.38699;23.04054;26.17217;22.00451;21.43219;24.77275;25.36801;25.35633;21.98884;25.38492;26.6458;22.44643;23.52755;27.27305;37.35255;32.0184;22.78436;25.33889;18.93972;19.0134;22.43744;21.95431;23.40345;20.67339;19.31781;19.44146;26.37712;24.61714;23.38243;21.3426;21.6691;19.2007;20.17076;22.27436;24.39522;21.40183;19.39064;15.54163;18.48976;21.54135;19.47202;18.92347;15.81257;22.92979;23.15852;25.30377;26.66689;24.87425;25.03149;25.83364;22.54513;23.09852;25.34895;25.11336;19.11927;21.47134;23.74282;23.63219;22.76365;18.82159;20.71632;24.52641;22.36495;29.56597;24.70952;25.39708;23.83072;24.38107;19.53608;22.94246;23.30386;22.10304;19.607;22.41881;24.29625;19.99317;22.29525;21.03399;19.82797;25.08425;23.82301;21.71855;23.81705;18.15688;20.35017;21.64306;21.51458;18.94951;25.01957;22.72415;25.93053;22.71223;27.14919;24.31642;19.25911;23.37681;22.49092;22.2148;20.57038;19.96469;19.41842;22.9403;23.70706;22.65907;19.84621;20.76492;20.39686;20.23651;20.39816;23.56801;21.39437;22.26936;16.57768;21.10408;23.55171;21.0497;21.98372;22.11066;21.05232;21.60011;21.91586;20.27295;24.00435;20.28315;24.74848;20.89365;22.41614;18.78779;22.43057;22.05159;23.38179;23.94748;17.58805;21.43461;25.50454;22.5488;23.57464;26.85794;18.98221;19.60433;19.80716;20.28204;18.3793;19.08253;16.67078;21.56961;19.338;19.23804;21.03099;25.44331;19.01078;18.50669;18.97654;20.47423;19.08344;17.90191;13.97503;20.74086;17.5201;18.51049;20.27824;18.56982;18.91566;19.38457;21.86394;23.38146;19.46573;19.12401;20.53546;24.52614;18.2351;19.28578;19.71444;19.67573;19.87765;20.22033;21.1816;23.80775;19.40891;19.55868;22.10794;14.81696;19.66172;17.08628;19.34244;19.01164;19.84796;19.59271;18.9805;23.5641;17.46046;13.99627;18.51256;18.58005;21.37781;20.93322;22.97073;17.80414;16.18819;20.07495;22.35384;17.38824;22.25229;15.4446;19.7334;20.78122;24.46024;19.13676;21.73784;25.02256;24.72645;23.79338;22.38484;18.49824;22.99381;19.4757;18.36816;20.76219;23.99646;21.97221;20.61883;24.74879;15.61617;18.52834;16.22889;19.88735;17.40879;18.72123;20.10925;22.01485;23.05606;23.24658;18.02661;17.88796;15.90999;19.19119;19.36712;21.50779;20.90603;17.87992;18.64662;15.92293;20.55816;26.115;20.07373;22.60706;18.54694;14.44401;18.06859;20.16367;25.0627;24.83745;25.18868;22.25986;23.43454;19.76493;23.90679;21.0934;24.9214;26.60701;27.32554;25.67638;29.40767;24.2171;22.64793;25.45473;21.25386;26.22643;24.05432;31.073;36.88585;38.15864;22.12986;21.80466;24.53065;25.51202;26.23235;20.07007;27.30927;32.91283;28.75501;26.78869;30.52906;27.55252;33.03203;29.69467;29.20653;39.45781;44.37719;35.12166;28.99697;31.02302;33.72209;34.80489;27.43557;31.34676;26.40753;40.02013;47.04817;44.30082;44.83951;30.55586;31.86768;36.95244;40.45316;29.42877;33.72258;38.28003;24.22677;18.9181;19.23955;22.21905;18.91472;22.58239;20.90099;21.49637;24.40541;23.51854;27.37423;26.77248;21.81396;23.42484;26.12167;27.33878;28.32589;32.55348;31.60246;31.40152;31.65087;31.28273;32.68651;27.3165;27.32152;23.46009;26.29008;26.74285;29.65481;30.3996;24.10901;23.69876;20.80946;25.71138;28.05938;26.56887;30.24939;27.40464;28.65346;29.57713;26.09129;28.43491;24.06587 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_A:ASP.16-.;7EBW_A:ILE.18-.;7EBW_A:SER.19-.;7EBW_A:PRO.20-.;7EBW_A:PRO.21-.;7EBW_A:VAL.22-.;7EBW_A:ARG.23-.;7EBW_A:VAL.25-.;7EBW_A:VAL.43-.;7EBW_A:LEU.45-.;7EBW_A:HIS.50-.;7EBW_A:LEU.51-.;7EBW_A:PHE.55-.;7EBW_A:ASN.59-.;7EBW_A:PRO.60-.;7EBW_A:LEU.61-.;7EBW_A:HIS.62-.;7EBW_A:ALA.63-.;7EBW_A:VAL.64-.;7EBW_A:PRO.65-.;7EBW_A:VAL.66-.;7EBW_A:LEU.74-.;7EBW_A:THR.75-.;7EBW_A:ASP.76-.;7EBW_A:SER.77-.;7EBW_A:HIS.78-.;7EBW_A:ALA.79-.;7EBW_A:ILE.80-.;7EBW_A:ILE.81-.;7EBW_A:LEU.109-.;7EBW_A:ASN.112-.;7EBW_A:ASN.113-.;7EBW_A:ALA.114-.;7EBW_A:PHE.117-.;7EBW_A:GLN.118-.;7EBW_A:GLU.120-.;7EBW_A:MET.124-.;7EBW_A:ARG.125-.;7EBW_A:ILE.128-.;7EBW_A:PRO.171-.;7EBW_A:THR.178-.;7EBW_A:LEU.217-.;7EBW_F:674..-. 0.0 0.0 2.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 21.7427;22.37152;20.26076;18.17122;20.04775;19.78073;19.96032;28.11769;28.31445;20.36126;20.83913;21.63064;23.26969;22.03341;23.8346;21.19836;23.43634;33.20052;33.32609;30.86345 21.74270248413086;22.371517181396484;20.260759353637695;18.171218872070312;20.04775047302246;19.780731201171875;19.960317611694336;28.117691040039062;28.314449310302734;20.361257553100586;20.839130401611328;21.63064193725586;23.269691467285156;22.033411026000977;23.8346004486084;21.1983585357666;23.43634033203125;33.20051956176758;33.32609176635742;30.863449096679688 20.47422981262207;20.361257553100586;20.074949264526367;20.074949264526367;19.960317611694336;21.1458797454834;21.062195777893066;22.129859924316406;23.692184448242188;22.371517181396484;23.4600887298584;23.382431030273438;22.65907096862793;23.41989517211914;23.685609817504883;23.823009490966797;23.4600887298584;23.820029258728027;23.8346004486084;23.748119354248047 False 20.0 20.0 0.0 0.3879542350769043 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_E 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__1__1.A__1.E_1.F 7ebw 1 holo 45 23 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.E;1.F A;A 2;3 7ebw__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -15.361749999999997;47.04695;-31.293950000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 18 1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_76_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_117_type:hydrophobic_contacts;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_50_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.F;1.U A;A 3;5 1.A_76_69;1.A_117_110;1.A_113_106;1.A_50_43;1.A_125_118;1.A_75_68;1.A_62_55;1.A_64_57;1.A_78_71;1.A_77_70 1.A_18_11;1.A_19_12;1.A_20_13;1.A_21_14;1.A_22_15;1.A_45_38;1.A_50_43;1.A_51_44;1.A_61_54;1.A_62_55;1.A_63_56;1.A_64_57;1.A_65_58;1.A_75_68;1.A_76_69;1.A_77_70;1.A_78_71;1.A_113_106;1.A_117_110;1.A_118_111;1.A_120_113;1.A_121_114;1.A_125_118;2.A_110_103;2.A_114_107;2.A_115_108 15.0 0.67 18.0 0.84 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.70'] ['18.18'] ['0.08'] ['4.63'] ['132.19'] Pass GSH -1997088 279 7EBW__E__GSH 0.982 0.085 23.64 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.092;0.119;0.06;0.086;0.08;0.093;0.096;0.088;0.103;0.09;0.085;0.083;0.087;0.066;0.071;0.08;0.086;0.071;0.08;0.079;0.109;0.082;0.063;0.077;0.087;0.083;0.107;0.094;0.093;0.103;0.085;0.093;0.078;0.095;0.119;0.108;0.113;0.138;0.095;0.076;0.087;0.105;0.09 -0.429;0.16;-0.88;-0.361;-0.474;-0.338;-0.551;-0.449;-0.116;-0.497;-0.433;-0.653;-0.42;-0.806;-0.642;-0.72;-0.416;-0.631;-0.627;-0.493;0.018;-0.676;-0.832;-0.668;-0.396;-0.468;0.102;-0.411;-0.434;-0.206;-0.492;-0.359;-0.489;-0.234;-0.148;-0.47;0.085;0.099;-0.388;-0.549;-0.362;-0.161;nan 0.98;0.958;0.991;0.978;0.981;0.965;0.974;0.961;0.965;0.964;0.978;0.981;0.973;0.985;0.97;0.991;0.975;0.977;0.98;0.982;0.963;0.981;0.983;0.983;0.981;0.981;0.964;0.936;0.953;0.973;0.985;0.983;0.977;0.98;0.958;0.976;0.957;0.926;0.962;0.97;0.976;0.923;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.38699;23.04054;26.17217;22.00451;21.43219;24.77275;25.36801;25.35633;21.98884;25.38492;26.6458;22.44643;23.52755;27.27305;37.35255;32.0184;22.78436;25.33889;18.93972;19.0134;22.43744;21.95431;23.40345;20.67339;19.31781;19.44146;26.37712;24.61714;23.38243;21.3426;21.6691;19.2007;20.17076;22.27436;24.39522;21.40183;19.39064;15.54163;18.48976;21.54135;19.47202;18.92347;15.81257;22.92979;23.15852;25.30377;26.66689;24.87425;25.03149;25.83364;22.54513;23.09852;25.34895;25.11336;19.11927;21.47134;23.74282;23.63219;22.76365;18.82159;20.71632;24.52641;22.36495;29.56597;24.70952;25.39708;23.83072;24.38107;19.53608;22.94246;23.30386;22.10304;19.607;22.41881;24.29625;19.99317;22.29525;21.03399;19.82797;25.08425;23.82301;21.71855;23.81705;18.15688;20.35017;21.64306;21.51458;18.94951;25.01957;22.72415;25.93053;22.71223;27.14919;24.31642;19.25911;23.37681;22.49092;22.2148;20.57038;19.96469;19.41842;22.9403;23.70706;22.65907;19.84621;20.76492;20.39686;20.23651;20.39816;23.56801;21.39437;22.26936;16.57768;21.10408;23.55171;21.0497;21.98372;22.11066;21.05232;21.60011;21.91586;20.27295;24.00435;20.28315;24.74848;20.89365;22.41614;18.78779;22.43057;22.05159;23.38179;23.94748;17.58805;21.43461;25.50454;22.5488;23.57464;26.85794;18.98221;19.60433;19.80716;20.28204;18.3793;19.08253;16.67078;21.56961;19.338;19.23804;21.03099;25.44331;19.01078;18.50669;18.97654;20.47423;19.08344;17.90191;13.97503;20.74086;17.5201;18.51049;20.27824;18.56982;18.91566;19.38457;21.86394;23.38146;19.46573;19.12401;20.53546;24.52614;18.2351;19.28578;19.71444;19.67573;19.87765;20.22033;21.1816;23.80775;19.40891;19.55868;22.10794;14.81696;19.66172;17.08628;19.34244;19.01164;19.84796;19.59271;18.9805;23.5641;17.46046;13.99627;18.51256;18.58005;21.37781;20.93322;22.97073;17.80414;16.18819;20.07495;22.35384;17.38824;22.25229;15.4446;19.7334;20.78122;24.46024;19.13676;21.73784;25.02256;24.72645;23.79338;22.38484;18.49824;22.99381;19.4757;18.36816;20.76219;23.99646;21.97221;20.61883;24.74879;15.61617;18.52834;16.22889;19.88735;17.40879;18.72123;20.10925;22.01485;23.05606;23.24658;18.02661;17.88796;15.90999;19.19119;19.36712;21.50779;20.90603;17.87992;18.64662;15.92293;20.55816;26.115;20.07373;22.60706;18.54694;14.44401;18.06859;20.16367;25.0627;24.83745;25.18868;22.25986;23.43454;19.76493;23.90679;21.0934;24.9214;26.60701;27.32554;25.67638;29.40767;24.2171;22.64793;25.45473;21.25386;26.22643;24.05432;31.073;36.88585;38.15864;22.12986;21.80466;24.53065;25.51202;26.23235;20.07007;27.30927;32.91283;28.75501;26.78869;30.52906;27.55252;33.03203;29.69467;29.20653;39.45781;44.37719;35.12166;28.99697;31.02302;33.72209;34.80489;27.43557;31.34676;26.40753;40.02013;47.04817;44.30082;44.83951;30.55586;31.86768;36.95244;40.45316;29.42877;33.72258;38.28003;24.22677;18.9181;19.23955;22.21905;18.91472;22.58239;20.90099;21.49637;24.40541;23.51854;27.37423;26.77248;21.81396;23.42484;26.12167;27.33878;28.32589;32.55348;31.60246;31.40152;31.65087;31.28273;32.68651;27.3165;27.32152;23.46009;26.29008;26.74285;29.65481;30.3996;24.10901;23.69876;20.80946;25.71138;28.05938;26.56887;30.24939;27.40464;28.65346;29.57713;26.09129;28.43491;24.06587 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_A:ASP.16-.;7EBW_A:ILE.18-.;7EBW_A:SER.19-.;7EBW_A:PRO.20-.;7EBW_A:PRO.21-.;7EBW_A:VAL.22-.;7EBW_A:ARG.23-.;7EBW_A:VAL.25-.;7EBW_A:VAL.43-.;7EBW_A:LEU.45-.;7EBW_A:HIS.50-.;7EBW_A:LEU.51-.;7EBW_A:PHE.55-.;7EBW_A:ASN.59-.;7EBW_A:PRO.60-.;7EBW_A:LEU.61-.;7EBW_A:HIS.62-.;7EBW_A:ALA.63-.;7EBW_A:VAL.64-.;7EBW_A:PRO.65-.;7EBW_A:VAL.66-.;7EBW_A:LEU.74-.;7EBW_A:THR.75-.;7EBW_A:ASP.76-.;7EBW_A:SER.77-.;7EBW_A:HIS.78-.;7EBW_A:ALA.79-.;7EBW_A:ILE.80-.;7EBW_A:ILE.81-.;7EBW_A:LEU.109-.;7EBW_A:ASN.112-.;7EBW_A:ASN.113-.;7EBW_A:ALA.114-.;7EBW_A:PHE.117-.;7EBW_A:GLN.118-.;7EBW_A:GLU.120-.;7EBW_A:MET.124-.;7EBW_A:ARG.125-.;7EBW_A:ILE.128-.;7EBW_A:PRO.171-.;7EBW_A:THR.178-.;7EBW_A:LEU.217-.;7EBW_F:674..-. 0.0 0.0 2.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 21.7427;22.37152;20.26076;18.17122;20.04775;19.78073;19.96032;28.11769;28.31445;20.36126;20.83913;21.63064;23.26969;22.03341;23.8346;21.19836;23.43634;33.20052;33.32609;30.86345 21.74270248413086;22.371517181396484;20.260759353637695;18.171218872070312;20.04775047302246;19.780731201171875;19.960317611694336;28.117691040039062;28.314449310302734;20.361257553100586;20.839130401611328;21.63064193725586;23.269691467285156;22.033411026000977;23.8346004486084;21.1983585357666;23.43634033203125;33.20051956176758;33.32609176635742;30.863449096679688 20.47422981262207;20.361257553100586;20.074949264526367;20.074949264526367;19.960317611694336;21.1458797454834;21.062195777893066;22.129859924316406;23.692184448242188;22.371517181396484;23.4600887298584;23.382431030273438;22.65907096862793;23.41989517211914;23.685609817504883;23.823009490966797;23.4600887298584;23.820029258728027;23.8346004486084;23.748119354248047 False 20.0 20.0 0.0 0.3879542350769043 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_E 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__1__2.A__2.E_2.F 7ebw 1 holo 45 22 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.E;2.F A;A 2;3 7ebw__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 -28.61005;60.295249999999996;-41.78000000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 17 2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_117_type:hydrophobic_contacts;2.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_125_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_50_type:water_bridges__donortype:O.co2__acceptortype:N2__protisdon:False;2.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;2.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A A 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.A;2.A A;A 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.F;2.U A;A 3;5 2.A_125_118;2.A_117_110;2.A_50_43;2.A_62_55;2.A_75_68;2.A_64_57;2.A_78_71;2.A_77_70;2.A_76_69;2.A_113_106 1.A_110_103;1.A_114_107;1.A_115_108;2.A_18_11;2.A_19_12;2.A_20_13;2.A_21_14;2.A_22_15;2.A_45_38;2.A_50_43;2.A_51_44;2.A_61_54;2.A_62_55;2.A_63_56;2.A_64_57;2.A_65_58;2.A_75_68;2.A_76_69;2.A_77_70;2.A_78_71;2.A_113_106;2.A_117_110;2.A_118_111;2.A_120_113;2.A_121_114;2.A_125_118 15.0 0.67 18.0 0.84 23.0 ['C3,CA3,N3,C2'] ['843'] ['44.70'] ['18.18'] ['0.08'] ['4.63'] ['132.19'] Pass GSH -1997090 281 7EBW__I__GSH 0.976 0.081 23.65 1.0 20.0 1.0 B 301.0 I 2.0 . True 0.101;0.079;0.073;0.089;0.078;0.076;0.086;0.097;0.116;0.11;0.073;0.088;0.106;0.082;0.091;0.091;0.085;0.115;0.118;0.091;0.089;0.096;0.084;0.083;0.075;0.077;0.091;0.105;0.099;0.083;0.096;0.098;0.085;0.097;0.093;0.077;0.093;0.097;0.098;0.075;0.079;0.078;0.083 -0.285;-0.753;-0.647;-0.305;-0.511;-0.716;-0.706;-0.249;0.173;-0.049;-0.644;-0.541;0.021;-0.541;-0.268;-0.474;-0.433;0.265;0.218;-0.268;-0.427;-0.362;-0.421;-0.573;-0.611;-0.574;-0.224;-0.16;-0.297;-0.653;-0.31;-0.276;-0.346;-0.188;-0.551;-0.908;-0.311;-0.536;-0.32;-0.567;-0.519;-0.765;nan 0.972;0.97;0.98;0.962;0.983;0.972;0.971;0.956;0.967;0.949;0.98;0.976;0.964;0.98;0.964;0.979;0.97;0.969;0.959;0.964;0.972;0.97;0.974;0.986;0.972;0.98;0.953;0.953;0.959;0.978;0.973;0.976;0.974;0.973;0.96;0.973;0.954;0.951;0.961;0.979;0.955;0.974;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.87044;25.53679;28.73417;26.0287;21.56853;26.09427;27.28604;26.58995;26.71685;27.43797;25.33494;26.17423;29.83379;30.37999;32.21168;28.70131;28.01005;25.05939;22.41229;18.86005;23.7214;23.6717;22.20024;20.98404;22.84679;20.32934;22.98495;30.82781;23.64233;21.06471;24.65625;25.23807;22.19912;19.2217;23.70662;20.97083;21.05793;20.13354;17.9736;20.32808;18.69481;17.92667;19.34111;19.72475;20.38915;22.47079;21.53223;23.31653;22.96672;20.55829;19.51512;19.88534;20.58493;20.49589;17.54284;16.77548;21.99166;23.90472;21.0415;14.01758;23.41284;22.69865;25.44631;24.72881;24.76484;26.71984;27.10678;23.55394;26.76525;24.78289;26.4075;23.08978;19.09161;24.18417;25.42288;23.29753;18.51466;24.75627;23.04069;24.96403;22.08554;22.54685;25.35362;22.03828;25.37324;21.51591;24.42141;23.25672;26.19837;22.78256;23.50394;24.82096;24.03055;28.56642;26.37796;25.57115;29.0097;22.20974;18.99882;19.43638;20.84638;22.90998;23.38658;21.9456;19.00263;22.69515;22.79961;19.67723;22.44377;20.61703;20.86393;20.33902;20.0658;17.70646;18.73875;23.68982;22.57554;21.61814;22.52391;21.38631;23.1025;23.12355;20.76141;20.99907;25.5588;21.15065;21.31936;25.35406;25.18239;23.14575;26.2432;22.07632;23.25503;29.38669;26.23999;29.60416;29.76338;28.00126;20.54905;19.67254;19.80537;22.97802;19.06156;17.55849;19.58293;22.05163;20.6551;22.10809;21.7487;18.64889;21.23144;21.54636;20.215;18.5788;23.66924;19.92237;18.18854;15.9965;16.45281;24.51921;24.83086;22.88647;19.55284;19.06337;21.60223;21.02589;21.15263;22.19828;19.32276;23.17371;19.68841;19.2047;20.67972;16.40957;23.52348;21.14441;21.23647;22.15881;19.28281;21.15686;21.03811;16.34652;19.10908;16.56899;21.3327;19.29007;20.79822;18.02884;22.17882;21.87387;23.23526;22.87233;20.28858;19.15891;24.81363;21.33856;22.12185;19.90066;20.07856;21.48199;19.40779;19.39482;20.90832;19.6137;24.51983;22.38011;22.98057;22.82819;22.7876;20.75028;23.89578;21.49063;18.5748;21.93278;22.77007;19.23282;19.72566;21.76415;25.05816;22.61405;22.80217;23.67791;20.6069;20.75606;19.56939;22.02903;16.92306;20.62968;19.00348;25.61011;26.3704;22.84199;21.11189;17.00705;19.90618;21.13391;17.19022;21.94746;19.50515;20.08715;16.98131;20.10302;23.66218;20.86571;20.67632;21.78388;19.58255;19.35738;19.48598;16.94449;19.62274;22.37291;22.30106;20.58854;20.69528;20.03969;23.61888;26.25197;27.28554;27.1163;30.75576;23.67688;29.57732;22.71957;19.1715;20.68903;25.8875;23.32462;23.64455;25.46307;32.19183;28.00277;22.44512;21.87788;26.68209;30.57559;23.92762;21.11461;19.97348;33.08439;27.02012;28.73016;28.27097;24.72192;30.63822;33.37452;29.57731;32.37482;44.1304;35.36038;27.75924;28.9648;34.18082;35.53154;25.70015;30.02928;29.78954;36.15946;47.89633;35.42352;42.1345;35.88268;34.69108;36.84285;40.10923;34.46361;32.7349;30.41537;28.5729;20.18428;21.26841;21.54098;21.1899;22.58546;21.36496;21.42354;18.90402;21.24261;25.62264;22.74893;25.36022;24.55597;24.14134;28.44895;30.45504;33.12889;32.32692;26.87235;31.42314;32.23122;27.77872;25.11088;28.73414;24.92259;20.99812;25.31754;28.43666;27.58243;27.78008;26.65112;23.14663;26.59306;29.36805;28.62902;25.44762;33.33263;29.2563;29.14573;29.8367;29.02218;22.48899 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_B:ASP.16-.;7EBW_B:ILE.18-.;7EBW_B:SER.19-.;7EBW_B:PRO.20-.;7EBW_B:PRO.21-.;7EBW_B:VAL.22-.;7EBW_B:ARG.23-.;7EBW_B:VAL.25-.;7EBW_B:VAL.43-.;7EBW_B:LEU.45-.;7EBW_B:HIS.50-.;7EBW_B:LEU.51-.;7EBW_B:PHE.55-.;7EBW_B:ASN.59-.;7EBW_B:PRO.60-.;7EBW_B:LEU.61-.;7EBW_B:HIS.62-.;7EBW_B:ALA.63-.;7EBW_B:VAL.64-.;7EBW_B:PRO.65-.;7EBW_B:VAL.66-.;7EBW_B:LEU.74-.;7EBW_B:THR.75-.;7EBW_B:ASP.76-.;7EBW_B:SER.77-.;7EBW_B:HIS.78-.;7EBW_B:ALA.79-.;7EBW_B:ILE.80-.;7EBW_B:ILE.81-.;7EBW_B:LEU.109-.;7EBW_B:ASN.112-.;7EBW_B:ASN.113-.;7EBW_B:ALA.114-.;7EBW_B:PHE.117-.;7EBW_B:GLN.118-.;7EBW_B:GLU.120-.;7EBW_B:MET.124-.;7EBW_B:ARG.125-.;7EBW_B:ILE.128-.;7EBW_B:PRO.171-.;7EBW_B:THR.178-.;7EBW_B:LEU.217-.;7EBW_J:674..-. 0.0 0.0 2.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 18.80268;21.8804;20.65472;18.25424;19.98216;20.45533;21.40782;27.56516;27.20603;19.89321;24.08283;24.08993;22.67388;27.78603;24.578;22.11902;24.68629;27.72744;25.22135;34.02076 18.80268096923828;21.880399703979492;20.65471839904785;18.254240036010742;19.982158660888672;20.4553279876709;21.407817840576172;27.565156936645508;27.206031799316406;19.89320945739746;24.08283042907715;24.08993148803711;22.673879623413086;27.78603172302246;24.577999114990234;22.119020462036133;24.686290740966797;27.727441787719727;25.221349716186523;34.0207633972168 21.09930992126465;21.277915954589844;21.150634765625;21.144411087036133;21.064708709716797;21.729498863220215;21.828874588012695;22.846790313720703;23.90211582183838;23.31260585784912;23.90566635131836;24.307538986206055;23.706621170043945;24.442769050598145;24.245854377746582;25.146635055541992;24.871774673461914;25.20186996459961;25.073209762573242;25.422880172729492 False 20.0 20.0 0.0 0.4136500358581543 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_I 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__2__1.B__1.I_1.J 7ebw 2 holo 45 24 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.I;1.J B;B 2;3 7ebw__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -15.616100000000003;29.07005;-4.9599 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 16 1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_21_type:hydrophobic_contacts;1.B_117_type:hydrophobic_contacts;1.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_125_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;1.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.J;1.V B;B 3;5 1.B_76_71;1.B_117_112;1.B_113_108;1.B_50_45;1.B_125_120;1.B_62_57;1.B_64_59;1.B_21_16;1.B_78_73;1.B_77_72 1.B_18_13;1.B_19_14;1.B_20_15;1.B_21_16;1.B_22_17;1.B_45_40;1.B_50_45;1.B_51_46;1.B_61_56;1.B_62_57;1.B_63_58;1.B_64_59;1.B_65_60;1.B_75_70;1.B_76_71;1.B_77_72;1.B_78_73;1.B_113_108;1.B_117_112;1.B_118_113;1.B_120_115;1.B_121_116;1.B_125_120;2.B_110_105;2.B_114_109;2.B_115_110 15.0 0.66 18.0 0.82 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.87'] ['19.07'] ['0.16'] ['4.51'] ['134.27'] Pass GSH -1997092 283 7EBW__I__GSH 0.976 0.081 23.65 1.0 20.0 1.0 B 301.0 I 2.0 . True 0.101;0.079;0.073;0.089;0.078;0.076;0.086;0.097;0.116;0.11;0.073;0.088;0.106;0.082;0.091;0.091;0.085;0.115;0.118;0.091;0.089;0.096;0.084;0.083;0.075;0.077;0.091;0.105;0.099;0.083;0.096;0.098;0.085;0.097;0.093;0.077;0.093;0.097;0.098;0.075;0.079;0.078;0.083 -0.285;-0.753;-0.647;-0.305;-0.511;-0.716;-0.706;-0.249;0.173;-0.049;-0.644;-0.541;0.021;-0.541;-0.268;-0.474;-0.433;0.265;0.218;-0.268;-0.427;-0.362;-0.421;-0.573;-0.611;-0.574;-0.224;-0.16;-0.297;-0.653;-0.31;-0.276;-0.346;-0.188;-0.551;-0.908;-0.311;-0.536;-0.32;-0.567;-0.519;-0.765;nan 0.972;0.97;0.98;0.962;0.983;0.972;0.971;0.956;0.967;0.949;0.98;0.976;0.964;0.98;0.964;0.979;0.97;0.969;0.959;0.964;0.972;0.97;0.974;0.986;0.972;0.98;0.953;0.953;0.959;0.978;0.973;0.976;0.974;0.973;0.96;0.973;0.954;0.951;0.961;0.979;0.955;0.974;0.963 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.87044;25.53679;28.73417;26.0287;21.56853;26.09427;27.28604;26.58995;26.71685;27.43797;25.33494;26.17423;29.83379;30.37999;32.21168;28.70131;28.01005;25.05939;22.41229;18.86005;23.7214;23.6717;22.20024;20.98404;22.84679;20.32934;22.98495;30.82781;23.64233;21.06471;24.65625;25.23807;22.19912;19.2217;23.70662;20.97083;21.05793;20.13354;17.9736;20.32808;18.69481;17.92667;19.34111;19.72475;20.38915;22.47079;21.53223;23.31653;22.96672;20.55829;19.51512;19.88534;20.58493;20.49589;17.54284;16.77548;21.99166;23.90472;21.0415;14.01758;23.41284;22.69865;25.44631;24.72881;24.76484;26.71984;27.10678;23.55394;26.76525;24.78289;26.4075;23.08978;19.09161;24.18417;25.42288;23.29753;18.51466;24.75627;23.04069;24.96403;22.08554;22.54685;25.35362;22.03828;25.37324;21.51591;24.42141;23.25672;26.19837;22.78256;23.50394;24.82096;24.03055;28.56642;26.37796;25.57115;29.0097;22.20974;18.99882;19.43638;20.84638;22.90998;23.38658;21.9456;19.00263;22.69515;22.79961;19.67723;22.44377;20.61703;20.86393;20.33902;20.0658;17.70646;18.73875;23.68982;22.57554;21.61814;22.52391;21.38631;23.1025;23.12355;20.76141;20.99907;25.5588;21.15065;21.31936;25.35406;25.18239;23.14575;26.2432;22.07632;23.25503;29.38669;26.23999;29.60416;29.76338;28.00126;20.54905;19.67254;19.80537;22.97802;19.06156;17.55849;19.58293;22.05163;20.6551;22.10809;21.7487;18.64889;21.23144;21.54636;20.215;18.5788;23.66924;19.92237;18.18854;15.9965;16.45281;24.51921;24.83086;22.88647;19.55284;19.06337;21.60223;21.02589;21.15263;22.19828;19.32276;23.17371;19.68841;19.2047;20.67972;16.40957;23.52348;21.14441;21.23647;22.15881;19.28281;21.15686;21.03811;16.34652;19.10908;16.56899;21.3327;19.29007;20.79822;18.02884;22.17882;21.87387;23.23526;22.87233;20.28858;19.15891;24.81363;21.33856;22.12185;19.90066;20.07856;21.48199;19.40779;19.39482;20.90832;19.6137;24.51983;22.38011;22.98057;22.82819;22.7876;20.75028;23.89578;21.49063;18.5748;21.93278;22.77007;19.23282;19.72566;21.76415;25.05816;22.61405;22.80217;23.67791;20.6069;20.75606;19.56939;22.02903;16.92306;20.62968;19.00348;25.61011;26.3704;22.84199;21.11189;17.00705;19.90618;21.13391;17.19022;21.94746;19.50515;20.08715;16.98131;20.10302;23.66218;20.86571;20.67632;21.78388;19.58255;19.35738;19.48598;16.94449;19.62274;22.37291;22.30106;20.58854;20.69528;20.03969;23.61888;26.25197;27.28554;27.1163;30.75576;23.67688;29.57732;22.71957;19.1715;20.68903;25.8875;23.32462;23.64455;25.46307;32.19183;28.00277;22.44512;21.87788;26.68209;30.57559;23.92762;21.11461;19.97348;33.08439;27.02012;28.73016;28.27097;24.72192;30.63822;33.37452;29.57731;32.37482;44.1304;35.36038;27.75924;28.9648;34.18082;35.53154;25.70015;30.02928;29.78954;36.15946;47.89633;35.42352;42.1345;35.88268;34.69108;36.84285;40.10923;34.46361;32.7349;30.41537;28.5729;20.18428;21.26841;21.54098;21.1899;22.58546;21.36496;21.42354;18.90402;21.24261;25.62264;22.74893;25.36022;24.55597;24.14134;28.44895;30.45504;33.12889;32.32692;26.87235;31.42314;32.23122;27.77872;25.11088;28.73414;24.92259;20.99812;25.31754;28.43666;27.58243;27.78008;26.65112;23.14663;26.59306;29.36805;28.62902;25.44762;33.33263;29.2563;29.14573;29.8367;29.02218;22.48899 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;9;12;9;8;8;9;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;8;11;8;7;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_B:ASP.16-.;7EBW_B:ILE.18-.;7EBW_B:SER.19-.;7EBW_B:PRO.20-.;7EBW_B:PRO.21-.;7EBW_B:VAL.22-.;7EBW_B:ARG.23-.;7EBW_B:VAL.25-.;7EBW_B:VAL.43-.;7EBW_B:LEU.45-.;7EBW_B:HIS.50-.;7EBW_B:LEU.51-.;7EBW_B:PHE.55-.;7EBW_B:ASN.59-.;7EBW_B:PRO.60-.;7EBW_B:LEU.61-.;7EBW_B:HIS.62-.;7EBW_B:ALA.63-.;7EBW_B:VAL.64-.;7EBW_B:PRO.65-.;7EBW_B:VAL.66-.;7EBW_B:LEU.74-.;7EBW_B:THR.75-.;7EBW_B:ASP.76-.;7EBW_B:SER.77-.;7EBW_B:HIS.78-.;7EBW_B:ALA.79-.;7EBW_B:ILE.80-.;7EBW_B:ILE.81-.;7EBW_B:LEU.109-.;7EBW_B:ASN.112-.;7EBW_B:ASN.113-.;7EBW_B:ALA.114-.;7EBW_B:PHE.117-.;7EBW_B:GLN.118-.;7EBW_B:GLU.120-.;7EBW_B:MET.124-.;7EBW_B:ARG.125-.;7EBW_B:ILE.128-.;7EBW_B:PRO.171-.;7EBW_B:THR.178-.;7EBW_B:LEU.217-.;7EBW_J:674..-. 0.0 0.0 2.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 18.80268;21.8804;20.65472;18.25424;19.98216;20.45533;21.40782;27.56516;27.20603;19.89321;24.08283;24.08993;22.67388;27.78603;24.578;22.11902;24.68629;27.72744;25.22135;34.02076 18.80268096923828;21.880399703979492;20.65471839904785;18.254240036010742;19.982158660888672;20.4553279876709;21.407817840576172;27.565156936645508;27.206031799316406;19.89320945739746;24.08283042907715;24.08993148803711;22.673879623413086;27.78603172302246;24.577999114990234;22.119020462036133;24.686290740966797;27.727441787719727;25.221349716186523;34.0207633972168 21.09930992126465;21.277915954589844;21.150634765625;21.144411087036133;21.064708709716797;21.729498863220215;21.828874588012695;22.846790313720703;23.90211582183838;23.31260585784912;23.90566635131836;24.307538986206055;23.706621170043945;24.442769050598145;24.245854377746582;25.146635055541992;24.871774673461914;25.20186996459961;25.073209762573242;25.422880172729492 False 20.0 20.0 0.0 0.4136500358581543 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_I 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__2__2.B__2.I_2.J 7ebw 2 holo 45 25 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.I;2.J B;B 2;3 7ebw__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 -29.07005;15.616100000000003;4.9599 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 26 17 2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.B_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.B_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_76_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.B_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.B_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.B_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_21_type:hydrophobic_contacts;2.B_117_type:hydrophobic_contacts;2.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_125_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_125_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.B;2.B B;B 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.J;2.V B;B 3;5 2.B_125_120;2.B_21_16;2.B_117_112;2.B_50_45;2.B_62_57;2.B_64_59;2.B_78_73;2.B_77_72;2.B_76_71;2.B_113_108 1.B_110_105;1.B_114_109;1.B_115_110;2.B_18_13;2.B_19_14;2.B_20_15;2.B_21_16;2.B_22_17;2.B_45_40;2.B_50_45;2.B_51_46;2.B_61_56;2.B_62_57;2.B_63_58;2.B_64_59;2.B_65_60;2.B_75_70;2.B_76_71;2.B_77_72;2.B_78_73;2.B_113_108;2.B_117_112;2.B_118_113;2.B_120_115;2.B_121_116;2.B_125_120 15.0 0.66 18.0 0.82 23.0 ['C3,CA3,N3,C2'] ['843'] ['45.87'] ['19.07'] ['0.16'] ['4.51'] ['134.27'] Pass GSH -1997094 285 7EBW__L__GSH 0.969 0.093 24.9 1.0 20.0 1.0 C 301.0 L 2.0 . True 0.081;0.102;0.077;0.082;0.077;0.083;0.081;0.078;0.159;0.098;0.092;0.115;0.109;0.096;0.104;0.093;0.1;0.081;0.1;0.083;0.099;0.1;0.101;0.082;0.064;0.078;0.089;0.098;0.077;0.095;0.09;0.08;0.084;0.082;0.103;0.094;0.094;0.095;0.106;0.099;0.07;0.092;0.109;0.085 -0.604;-0.228;-0.575;-0.436;-0.53;-0.56;-0.783;-0.671;1.129;-0.318;-0.311;0.063;0.09;-0.31;-0.024;-0.43;-0.17;-0.428;-0.182;-0.418;-0.204;-0.273;-0.088;-0.589;-0.808;-0.556;-0.265;-0.32;-0.799;-0.385;-0.409;-0.575;-0.367;-0.536;-0.396;-0.668;-0.271;-0.271;-0.396;-0.297;-0.661;-0.264;-0.072;nan 0.984;0.972;0.977;0.963;0.97;0.973;0.975;0.982;0.933;0.965;0.972;0.94;0.961;0.963;0.964;0.972;0.984;0.975;0.971;0.977;0.956;0.961;0.971;0.978;0.983;0.988;0.978;0.971;0.98;0.959;0.974;0.977;0.962;0.977;0.953;0.963;0.957;0.952;0.963;0.944;0.987;0.969;0.941;0.964 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 23.4068;24.5631;27.16071;23.01941;24.28835;29.53359;26.97615;27.24953;23.72356;26.28458;25.83329;26.14336;30.52216;32.34457;42.76806;38.01342;24.89985;26.58223;25.18283;22.37956;26.68533;23.82386;23.52699;20.5874;16.66517;22.7904;21.46455;27.53797;22.34715;21.19468;24.15311;21.62272;21.9529;24.88275;24.9002;23.13718;24.7452;20.44806;20.70063;20.31355;20.87139;24.43165;23.01263;19.6597;19.26645;23.03094;26.31532;24.84855;23.62983;23.30902;20.17085;23.12442;21.86563;21.67958;18.61705;21.77376;23.99574;23.81906;19.37286;22.05631;17.09215;27.50485;23.36183;33.40099;28.08831;28.79125;23.6369;29.9252;27.40106;29.79197;28.19805;27.72056;29.85928;23.10209;27.07757;24.07126;29.778;30.4756;28.25795;26.9457;24.68624;26.37711;30.26318;27.64217;24.59835;31.68913;30.63095;27.65536;28.64448;33.80744;32.38981;28.41398;29.84573;32.93019;34.16005;32.58363;30.43404;31.00658;33.22026;25.71918;35.42838;28.72894;31.27955;28.16642;23.46103;31.2184;26.02093;28.3814;31.7636;26.22933;24.92928;24.65082;26.30842;24.41786;24.8922;31.04931;23.4943;25.00679;23.97924;25.27631;27.17448;28.46683;28.71287;21.29402;21.46159;23.32834;23.2517;29.59533;28.67142;27.18071;24.49794;24.9588;23.04587;27.35631;31.23241;27.17937;27.81478;29.08551;24.61892;25.11385;25.94827;23.57599;23.18797;21.73092;20.88848;26.49146;23.19826;23.80761;24.10364;20.69349;20.01069;23.04646;26.59927;21.68085;20.27451;20.64998;20.04297;22.3943;20.84694;25.5901;26.92927;26.91122;24.50903;21.82566;24.6137;23.67704;26.55245;22.13859;21.62431;27.04721;23.70227;20.213;22.42914;20.92378;22.52707;21.50512;22.34254;23.22971;26.12307;19.07122;19.31115;20.45105;22.11758;18.49578;24.42726;20.63878;20.8336;23.31638;20.13108;22.46784;23.53002;21.47213;20.8726;22.54939;22.16319;21.19427;24.09076;22.83424;23.25405;22.71927;24.78021;20.22688;17.0039;17.39135;22.69759;23.4446;22.26911;19.71384;20.22316;25.90678;22.97415;24.55367;22.13797;22.78921;22.91284;20.43916;19.30184;23.41178;25.4451;20.67519;22.54949;21.66706;22.34291;21.16815;20.90549;18.4771;21.00983;21.52281;21.74311;25.65615;22.96789;23.15788;23.13235;23.34717;19.98585;19.10143;21.05677;22.7358;23.13078;19.37068;18.75614;19.57472;23.51834;22.80998;23.32537;21.04362;22.46777;21.10746;21.59508;23.97835;23.41742;25.57608;27.2032;21.74689;24.6523;22.33379;21.94112;21.47185;24.54323;24.2444;27.47894;24.13254;25.25337;21.87502;24.09045;23.33967;28.60806;25.0632;28.59102;31.42397;38.35321;29.7893;29.94878;22.79498;26.21134;27.65371;25.59571;24.20514;24.59221;31.3563;30.18639;31.48927;22.97604;28.30324;29.48459;28.59059;30.82225;41.03273;32.76433;32.16356;36.71052;33.26468;33.15877;34.89267;44.60987;29.18046;29.14159;32.85957;37.04181;36.34251;33.02732;35.01448;34.59411;43.09448;47.02759;39.27006;45.48926;34.06784;37.78981;43.0929;39.17207;36.53562;33.20172;38.84201;29.76427;23.67719;18.49391;23.35526;21.0953;20.57501;23.36222;21.09423;24.14594;25.26358;28.99601;26.39723;25.28232;26.22278;25.60477;35.29503;29.38801;30.73259;30.94362;29.76335;28.15987;31.05066;28.10295;28.29267;26.19956;28.58308;28.64597;30.11505;31.33602;27.47817;29.52155;27.09192;29.01005;28.15145;22.36502;29.282;30.43844;31.63371;34.93942;32.686;33.22591;40.21644;30.69445 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;. 9;9;7;8;8;8;12;8;8;9;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;8;9;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;20 8;8;6;7;7;7;11;7;7;8;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_C:ASP.16-.;7EBW_C:ILE.18-.;7EBW_C:SER.19-.;7EBW_C:PRO.20-.;7EBW_C:PRO.21-.;7EBW_C:VAL.22-.;7EBW_C:ARG.23-.;7EBW_C:VAL.25-.;7EBW_C:VAL.43-.;7EBW_C:LEU.45-.;7EBW_C:HIS.50-.;7EBW_C:LEU.51-.;7EBW_C:PHE.55-.;7EBW_C:ASN.59-.;7EBW_C:PRO.60-.;7EBW_C:LEU.61-.;7EBW_C:HIS.62-.;7EBW_C:ALA.63-.;7EBW_C:VAL.64-.;7EBW_C:PRO.65-.;7EBW_C:VAL.66-.;7EBW_C:LEU.74-.;7EBW_C:THR.75-.;7EBW_C:ASP.76-.;7EBW_C:SER.77-.;7EBW_C:HIS.78-.;7EBW_C:ALA.79-.;7EBW_C:ILE.80-.;7EBW_C:ILE.81-.;7EBW_C:LEU.109-.;7EBW_C:ASN.112-.;7EBW_C:ASN.113-.;7EBW_C:ALA.114-.;7EBW_C:PHE.117-.;7EBW_C:GLN.118-.;7EBW_C:GLU.120-.;7EBW_C:SER.121-.;7EBW_C:MET.124-.;7EBW_C:ARG.125-.;7EBW_C:ILE.128-.;7EBW_C:PRO.171-.;7EBW_C:THR.178-.;7EBW_C:LEU.217-.;7EBW_M:674..-. 0.0 0.0 1.0 0.0 0.0 False False L . 2.0 20.0 20.0 0.0 False 22.21576;18.15982;21.49986;23.24548;20.06383;22.70765;22.07768;27.61789;24.64599;23.50105;22.78135;26.74303;24.32402;24.97611;26.87682;26.06023;29.31271;28.12973;33.46542;29.49225 22.21575927734375;18.159818649291992;21.499858856201172;23.245481491088867;20.06382942199707;22.707651138305664;22.077680587768555;27.617889404296875;24.6459903717041;23.501049041748047;22.781349182128906;26.743032455444336;24.324018478393555;24.97610855102539;26.87681770324707;26.060230255126953;29.31270980834961;28.129732131958008;33.465423583984375;29.492250442504883 22.707651138305664;22.94035053253174;22.628520965576172;22.316709518432617;22.467838287353516;23.251699447631836;23.251699447631836;24.187030792236328;24.97610855102539;24.666115760803223;25.218100547790527;26.582231521606445;26.582231521606445;25.833290100097656;25.192370414733887;27.617889404296875;27.97225570678711;28.583080291748047;27.97225570678711;28.645971298217773 False 20.0 20.0 0.0 0.4122421741485595 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_L 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__3__1.C__1.L_1.M 7ebw 3 holo 47 26 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.L;1.M C;C 2;3 7ebw__3__1.L 1 L GSH SMALLMOLECULE cofactor 11 8.69425;23.005399999999998;-33.37725 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 26 20 1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_64_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_63_type:hydrophobic_contacts;1.C_117_type:hydrophobic_contacts;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_125_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_50_type:water_bridges__donortype:O.co2__acceptortype:Nar__protisdon:False;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_78_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.M;1.W C;C 3;5 1.C_76_66;1.C_117_107;1.C_113_103;1.C_63_53;1.C_50_40;1.C_125_115;1.C_75_65;1.C_62_52;1.C_64_54;1.C_78_68;1.C_77_67 1.C_19_9;1.C_20_10;1.C_21_11;1.C_22_12;1.C_45_35;1.C_50_40;1.C_51_41;1.C_61_51;1.C_62_52;1.C_63_53;1.C_64_54;1.C_65_55;1.C_75_65;1.C_76_66;1.C_77_67;1.C_78_68;1.C_80_70;1.C_113_103;1.C_117_107;1.C_118_108;1.C_120_110;1.C_121_111;1.C_125_115;2.D_110_104;2.D_114_108;2.D_115_109 15.0 0.72 18.0 0.74 23.0 Pass GSH -1997096 287 7EBW__Q__GSH 0.976 0.09 25.85 1.0 20.0 1.0 D 301.0 Q 2.0 . True 0.227;0.092;0.104;0.075;0.075;0.094;0.098;0.092;0.092;0.105;0.099;0.096;0.08;0.097;0.093;0.08;0.079;0.088;0.079;0.1;0.107;0.071;0.084;0.068;0.087;0.074;0.077;0.097;0.084;0.093;0.087;0.088;0.082;0.093;0.085;0.084;0.106;0.089;0.117;0.104;0.141;0.095;0.099;0.094;0.109;0.098;0.102 2.343;-0.429;-0.183;-0.611;-0.567;-0.212;-0.227;-0.613;-0.36;-0.071;-0.295;-0.551;-0.521;-0.34;-0.281;-0.575;-0.493;-0.541;-0.539;-0.041;-0.027;-0.642;-0.538;-0.989;-0.362;-0.716;-0.575;-0.223;-0.367;-0.434;-0.571;-0.541;-0.541;-0.359;-0.346;-0.49;-0.349;-0.739;0.142;-0.093;0.146;-0.388;-0.118;0.043;0.068;-0.318;nan 0.762;0.97;0.98;0.978;0.971;0.963;0.956;0.954;0.954;0.964;0.948;0.967;0.978;0.959;0.961;0.979;0.973;0.972;0.976;0.954;0.933;0.979;0.986;0.983;0.977;0.976;0.976;0.979;0.978;0.972;0.976;0.972;0.971;0.983;0.952;0.982;0.946;0.968;0.954;0.954;0.923;0.948;0.971;0.95;0.974;0.948;0.942 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.16117;51.66852;59.84374;58.32346;49.81116;30.29126;28.70285;31.25373;28.46099;25.88016;34.26125;29.22149;28.79933;24.53878;30.2697;27.97358;23.90365;31.19463;27.28388;30.82911;30.18797;25.40822;30.08943;24.12002;20.71479;26.88617;26.56377;25.51778;23.80288;18.79372;23.59329;24.70583;24.78388;23.02533;20.1272;22.82647;22.81597;22.10435;20.83119;24.54851;20.08881;23.58089;23.4085;20.52184;22.41478;24.24752;22.76967;20.83571;21.57186;20.53403;23.43925;23.1606;21.9378;25.3259;24.92332;21.63918;25.74516;26.1386;21.01671;18.6448;23.60311;23.58847;24.02164;23.35283;19.70077;22.74105;27.47015;28.08881;30.89482;30.06893;28.04826;29.23751;28.20079;30.00238;28.4765;30.58191;28.46617;26.55965;25.70004;28.37072;24.82638;29.84199;24.53714;26.23027;26.67389;33.5063;30.78063;35.38072;33.78661;40.26287;41.92991;44.35164;28.41634;25.58798;25.72755;26.97912;24.98095;24.15006;24.39336;24.28106;31.61212;26.92113;25.68565;29.04865;35.55447;30.10709;25.91247;26.06559;32.80821;26.39316;28.9833;29.80492;30.81323;27.7761;30.34052;32.35072;27.29523;27.4411;26.48318;28.33485;27.75918;23.12658;28.38073;22.95315;28.32313;25.47272;24.35115;24.08204;24.47552;25.25068;27.59582;22.56723;21.60735;26.94671;22.0294;22.90348;21.42902;25.36246;25.96909;23.056;24.06126;24.81694;23.86433;20.97782;21.7085;20.88458;21.99405;24.07674;23.53164;24.58617;23.70104;28.40531;25.76725;32.64775;23.28829;24.30837;19.88738;21.78994;19.49861;19.74926;17.63178;22.47572;21.73378;21.81926;22.85561;20.31105;21.73868;18.67716;24.44624;22.29718;17.75723;19.54421;22.07055;19.12346;20.63042;20.85607;27.84071;25.1726;22.5813;26.43216;25.56611;26.30676;23.06442;25.02328;23.06889;21.66537;25.67493;24.18847;22.40846;23.06583;21.544;20.9667;21.02012;23.68155;17.69833;16.30323;25.10713;20.40762;21.59711;22.23797;23.09225;19.99643;22.82423;21.00479;21.48239;23.47458;21.98107;20.92472;19.95604;20.69532;21.3181;23.22852;20.59854;21.22548;17.8686;18.49845;22.97252;21.6575;21.32775;23.63257;24.58446;20.43486;25.36839;20.06085;21.25067;20.92194;24.44383;25.43542;19.6442;22.62445;22.75676;19.63563;22.64991;21.25752;26.30521;22.54546;22.08633;22.23974;22.8343;21.23708;17.12921;25.05266;19.54325;20.9288;18.48293;22.24766;18.58361;23.56353;17.68424;17.75976;17.89912;19.11398;20.05622;23.0872;19.91016;22.33138;20.32052;24.93819;26.26334;26.15951;20.37986;22.52022;20.43939;17.67314;19.2127;22.30525;24.9652;26.089;21.39721;24.43533;26.52814;25.87758;24.00153;26.07478;22.76933;23.49404;24.83424;28.59725;23.5041;22.60583;25.14417;26.88253;28.56441;25.98551;26.22215;31.17603;32.60656;37.80332;29.1598;23.8983;27.14623;29.65138;28.74009;27.17996;30.7954;36.99586;27.80426;33.19873;25.35273;28.36572;29.72282;31.77008;21.52507;38.58132;33.07932;30.36984;36.45273;33.24573;31.14249;35.47815;49.90388;29.90264;34.21311;36.52313;39.63987;42.41376;34.25609;39.59991;40.32872;51.76322;56.86176;51.2277;48.77527;33.99155;39.45759;38.11576;37.7175;37.28859;35.42592;43.30562;38.75935;22.96142;20.05368;20.84017;22.15898;25.95556;23.67584;21.68351;24.13237;21.00737;23.14378;25.26099;28.80084;36.33546;24.67587;25.92237;30.57169;35.75468;24.3171;24.03141;20.1163;30.33312;35.53012;33.86285;35.77677;33.16173;37.15475;29.49427;28.58762;27.68021;30.32919;35.08;33.62574;33.27091;34.3956;28.43696;29.5501;33.66368;28.48655;24.0299;24.81355;31.16959;33.89023;31.6231;29.12895;33.35295;31.74331;35.97466;34.20496 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;9;7;8;8;8;12;8;8;9;12;11;9;12;9;8;9;11;6;8;8;8;9;8;9;7;11;6;9;9;9;9;9;6;12;10;10;7;9;12;9;8;7;8;9;20 5;8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;6;7;8;20 5;8;8;6;7;7;7;11;7;7;8;11;10;8;11;8;7;8;10;5;7;7;7;8;7;8;6;10;5;8;8;8;8;8;5;11;9;9;6;8;11;8;7;6;7;8;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7EBW_A:MET.7-.;7EBW_D:ASP.16-.;7EBW_D:ILE.18-.;7EBW_D:SER.19-.;7EBW_D:PRO.20-.;7EBW_D:PRO.21-.;7EBW_D:VAL.22-.;7EBW_D:ARG.23-.;7EBW_D:VAL.25-.;7EBW_D:VAL.43-.;7EBW_D:LEU.45-.;7EBW_D:ARG.48-.;7EBW_D:HIS.50-.;7EBW_D:LEU.51-.;7EBW_D:PHE.55-.;7EBW_D:ASN.59-.;7EBW_D:PRO.60-.;7EBW_D:LEU.61-.;7EBW_D:HIS.62-.;7EBW_D:ALA.63-.;7EBW_D:VAL.64-.;7EBW_D:PRO.65-.;7EBW_D:VAL.66-.;7EBW_D:LEU.74-.;7EBW_D:THR.75-.;7EBW_D:ASP.76-.;7EBW_D:SER.77-.;7EBW_D:HIS.78-.;7EBW_D:ALA.79-.;7EBW_D:ILE.80-.;7EBW_D:ILE.81-.;7EBW_D:LEU.109-.;7EBW_D:ASN.112-.;7EBW_D:ASN.113-.;7EBW_D:ALA.114-.;7EBW_D:PHE.117-.;7EBW_D:GLN.118-.;7EBW_D:GLU.120-.;7EBW_D:SER.121-.;7EBW_D:MET.124-.;7EBW_D:ARG.125-.;7EBW_D:ILE.128-.;7EBW_D:PRO.171-.;7EBW_D:CYS.175-.;7EBW_D:THR.178-.;7EBW_D:LEU.217-.;7EBW_R:674..-. 0.0 0.0 0.0 0.0 0.0 False False Q . 2.0 20.0 20.0 0.0 False 19.59242;21.0132;25.51503;18.75466;22.08859;22.79253;24.21558;27.3435;22.05443;25.14785;24.73999;21.45463;25.33951;27.29298;28.13724;26.63443;28.8014;30.7507;31.98494;43.26597 19.59242057800293;21.013200759887695;25.515029907226562;18.75465965270996;22.08858871459961;22.792531967163086;24.215579986572266;27.3435001373291;22.05443000793457;25.147850036621094;24.739992141723633;21.45462989807129;25.339509963989258;27.29298210144043;28.13724136352539;26.634431838989258;28.80139923095703;30.750699996948242;31.984939575195312;43.26597213745117 22.6058292388916;22.74733543395996;22.369918823242188;22.29718017578125;22.331378936767578;22.82647132873535;22.82009983062744;24.06125831604004;25.42726993560791;24.247520446777344;24.830309867858887;25.96908950805664;26.130390167236328;25.461624145507812;25.339509963989258;26.90364933013916;26.634431838989258;26.97911834716797;27.1360502243042;27.1360502243042 False 20.0 20.0 0.0 0.3830971717834472 4.046440362930298 1.94 0.2187 0.1724 2.87 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.06 0.57 7670.0 1.07648641999976 31.706635086186328 29.409818649291992 1.94 1.94 ? 7EBW True 0.0463 False True 7EBW_GSH_Q 7ebw 2021-03-11 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.94 7ebw__3__2.D__2.Q_2.R 7ebw 3 holo 45 18 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.Q;2.R D;D 2;3 7ebw__3__2.Q 2 Q GSH SMALLMOLECULE cofactor 11 22.28205;14.432400000000001;-47.402800000000006 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 26 13 2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.D_64_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.D_76_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.D_113_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.D_77_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.D_117_type:hydrophobic_contacts;2.D_125_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.D_125_type:water_bridges__donortype:O.co2__acceptortype:Ng+__protisdon:False;2.D_125_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.D_78_type:salt_bridges__lig_group:carboxylate__protispos:True 2.D D 1 227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 1.C;2.D C;D 1;1 227;227 Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3;Pfam__PF13417,Pfam__PF00043,UniProt__A0A1S4FIB3 2.X;2.R D;D 5;3 2.D_125_119;2.D_117_111;2.D_50_44;2.D_62_56;2.D_64_58;2.D_78_72;2.D_77_71;2.D_76_70;2.D_113_107 1.C_110_100;1.C_114_104;1.C_115_105;2.D_18_12;2.D_19_13;2.D_20_14;2.D_21_15;2.D_22_16;2.D_45_39;2.D_50_44;2.D_51_45;2.D_61_55;2.D_62_56;2.D_63_57;2.D_64_58;2.D_65_59;2.D_75_69;2.D_76_70;2.D_77_71;2.D_78_72;2.D_113_107;2.D_117_111;2.D_118_112;2.D_120_114;2.D_121_115;2.D_125_119 15.0 0.72 18.0 0.68 23.0 ['C3,CA3,N3,C2'] ['843'] ['48.81'] ['21.16'] ['0.08'] ['4.39'] ['139.18'] Pass GSH -1997527 180 2IO9__F__GSH 0.944 0.153 29.86 1.0 19.0 1.0 A 5001.0 F 4.0 . True 0.087;0.122;0.097;0.196;0.168;0.166;0.104;0.096;0.182;0.168;0.24;0.15;0.143;0.18;0.152;0.122;0.124;0.094;0.121;0.159;0.118;0.165;0.075;0.08;0.107;0.095;0.107;0.132;0.076;0.144;0.114;0.112;0.079;0.104;0.148;0.148;0.127;0.108;0.148;0.08;0.164;0.108;0.144;0.116;0.099;0.143;0.108;0.061;0.042;0.087 -0.898;-0.151;-0.705;1.084;0.078;0.564;-0.624;-0.98;0.957;0.39;1.948;0.063;0.136;0.881;0.284;0.074;-0.218;-0.703;-0.649;0.507;-0.509;-0.067;-1.258;-1.035;-0.498;-0.685;-0.418;-0.601;-0.855;-0.267;-0.096;-0.273;-0.922;-0.769;0.628;0.221;0.181;-0.698;-0.21;-1.218;-0.174;-0.921;-0.345;-0.311;-0.699;-0.043;-0.821;nan;nan;nan 0.979;0.977;0.979;0.99;0.977;0.988;0.987;0.982;0.985;0.982;0.97;0.973;0.953;0.955;0.979;0.988;0.968;0.988;0.973;0.974;0.954;0.894;0.972;0.974;0.974;0.983;0.983;0.986;0.988;0.958;0.98;0.968;0.978;0.984;0.989;0.982;0.986;0.981;0.975;0.969;0.96;0.957;0.931;0.951;0.966;0.956;0.953;0.944;0.992;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;9;5;12;9;9;10;13;9;6;9;7;6;7;7;11;8;10;6;9;10;10;13;11;8;6;10;5;12;7;5;7;10;7;12;7;9;12;9;10;10;10;7;9;9;10;1;1;27 12;5;8;4;11;8;8;9;12;8;5;8;6;5;6;6;10;7;9;5;8;9;9;12;10;7;5;9;4;11;6;4;6;9;6;11;6;8;11;8;9;9;9;6;8;8;9;1;1;27 12;5;8;4;11;8;8;9;12;8;5;8;6;5;6;6;10;7;9;5;8;9;9;12;10;7;5;9;4;11;6;4;6;9;6;11;6;8;11;8;9;9;9;6;8;8;9;1;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IO9_A:TYR.237-.;2IO9_A:ALA.240-.;2IO9_A:ASN.241-.;2IO9_A:GLY.315-.;2IO9_A:ARG.316-.;2IO9_A:MET.317-.;2IO9_A:ASP.318-.;2IO9_A:GLU.330-.;2IO9_A:TYR.331-.;2IO9_A:ASN.332-.;2IO9_A:ALA.333-.;2IO9_A:ASP.334-.;2IO9_A:SER.335-.;2IO9_A:ALA.336-.;2IO9_A:SER.337-.;2IO9_A:CYS.338-.;2IO9_A:HIS.339-.;2IO9_A:THR.340-.;2IO9_A:GLU.341-.;2IO9_A:ALA.342-.;2IO9_A:ILE.390-.;2IO9_A:GLU.391-.;2IO9_A:GLU.392-.;2IO9_A:TYR.394-.;2IO9_A:HIS.395-.;2IO9_A:THR.441-.;2IO9_A:ALA.443-.;2IO9_A:LYS.498-.;2IO9_A:GLY.537-.;2IO9_A:ARG.538-.;2IO9_A:CYS.539-.;2IO9_A:GLY.540-.;2IO9_A:SER.541-.;2IO9_A:GLN.582-.;2IO9_A:CYS.584-.;2IO9_A:PHE.586-.;2IO9_A:CYS.596-.;2IO9_A:LEU.597-.;2IO9_A:ARG.598-.;2IO9_A:ILE.605-.;2IO9_A:LYS.606-.;2IO9_A:LYS.607-.;2IO9_A:GLU.608-.;2IO9_A:SER.609-.;2IO9_A:ASP.610-.;2IO9_A:ILE.611-.;2IO9_A:GLU.612-.;2IO9_C:MG..-.;2IO9_D:MG..-.;2IO9_E:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False F . 4.0 19.0 19.0 0.0 False 24.46;29.57;29.5;30.26;31.32;26.01;26.59;27.14;28.39;24.22;27.42;29.47;27.98;26.34;25.82;30.99;37.99;40.25;43.53 24.459999084472656;29.56999969482422;29.5;30.260000228881836;31.31999969482422;26.010000228881836;26.59000015258789;27.14000129699707;28.389999389648438;24.220001220703125;27.420000076293945;29.469999313354492;27.979999542236328;26.34000015258789;25.81999969482422;30.989999771118164;37.9900016784668;40.25;43.529998779296875 22.06999969482422;23.809999465942383;23.230000495910645;22.105000495910645;23.889999389648438;24.459999084472656;24.459999084472656;24.969999313354492;25.09500026702881;25.03499984741211;26.09500026702881;26.610000610351562;27.72000026702881;24.085000038146973;23.329999923706055;27.280000686645508;28.074999809265137;29.605000495910645;29.464999198913574 False 19.0 19.0 0.0 0.593195915222168 3.839823484420776 2.2 0.23 0.17 15.84 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.45 3.65 11020.0 2.1346703162394 32.514838528611484 29.309999465942383 2.2 2.2 2IO9 True 0.06 False False 2IO9_GSH_F 2io9 2006-10-10 dimeric X-RAY DIFFRACTION LIGASE, HYDROLASE 8.5 2.2 2io9__1__1.A__1.C_1.D_1.E_1.F 2io9 1 holo 71 47 1.A A 1 619 CATH__3.90.1720.10,SCOP2B__8042817,SCOP2B__8042818,SCOP2B__8042819,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.A A 1 619 CATH__3.90.1720.10,SCOP2B__8042817,SCOP2B__8042818,SCOP2B__8042819,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.C;1.D;1.E;1.F A;A;A;A 2;2;3;4 2io9__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -7.490842105263159;14.176368421052631;-7.916105263157895 O=[C]CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[C]=O)C([H])([H])[S] 289.0732415800004 -1.913299999999998 4.0 6.0 0.0 19.0 True CYS:B:SG;LYS:B:NZ;GSH:J:C3;LYS:A:NZ;GSH:F:SG2;GSH:J:SG2;CYS:A:SG;GSH:F:C3 False True True 10 22 18 1.A_337_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_337_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_316_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_316_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_539_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_539_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_598_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_598_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_607_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_394_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_538_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_538_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_538_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_538_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_241_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_341_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False;1.A_332_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_332_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 619 CATH__3.90.1720.10,SCOP2B__8042817,SCOP2B__8042818,SCOP2B__8042819,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.A A 1 619 CATH__3.90.1720.10,SCOP2B__8042817,SCOP2B__8042818,SCOP2B__8042819,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.E;1.K A;A 3;5 1.A_394_376;1.A_316_298;1.A_598_580;1.A_539_521;1.A_332_314;1.A_241_223;1.A_341_323;1.A_538_520;1.A_607_589;1.A_337_319 1.A_241_223;1.A_316_298;1.A_318_300;1.A_330_312;1.A_332_314;1.A_335_317;1.A_336_318;1.A_337_319;1.A_338_320;1.A_339_321;1.A_341_323;1.A_391_373;1.A_394_376;1.A_538_520;1.A_539_521;1.A_540_522;1.A_598_580;1.A_606_588;1.A_607_589;1.A_608_590;1.A_609_591;1.A_611_593 14.0 1.1 14.0 1.62 16.0 ['C1,CA1,CB1,CG1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'C2,CA2,CB2,SG2'] ['40', '3406', '3314', '116'] ['70.86', '95.25', '94.88', '76.32'] ['53.57', '52.75', '52.43', '37.80'] ['4.95', '0.02', '0.05', '7.27'] ['2.50', '4.02', '4.98', '2.59'] ['-43.64', '-14.91', '164.64', '157.95'] ['CB2,SG2'] ['136'] ['1.81'] ['0.02'] ['0.01'] ['-2.22'] ['1.76'] ['CG1,CD1,N2', 'CA2,CB2,SG2'] ['471', '34'] ['115.83', '114.19'] ['1.73', '1.12'] ['0.08', '1.14'] ['2.23', '-3.77'] ['119.70', '109.95'] ['N1', 'N1'] ['1.99', '2.31'] ['0.88', '0.60'] ['5', '70'] Fail GSH -1997531 184 2IO9__J__GSH 0.933 0.158 33.46 1.0 19.0 1.0 B 5002.0 J 4.0 . True 0.098;0.139;0.103;0.174;0.18;0.186;0.145;0.141;0.232;0.121;0.225;0.146;0.136;0.123;0.117;0.117;0.116;0.097;0.095;0.074;0.223;0.157;0.104;0.083;0.099;0.109;0.099;0.174;0.109;0.167;0.084;0.101;0.079;0.128;0.138;0.124;0.112;0.115;0.15;0.117;0.138;0.135;0.129;0.09;0.084;0.108;0.099;0.052;0.04;0.098 -0.684;0.151;-0.613;0.729;0.25;0.933;-0.012;-0.385;1.934;-0.335;1.681;0.003;0.02;-0.133;-0.294;-0.032;-0.35;-0.65;-0.993;-1.005;1.45;-0.173;-0.874;-0.977;-0.629;-0.439;-0.56;-0.04;-0.321;0.063;-0.734;-0.451;-0.922;-0.422;0.415;-0.232;-0.138;-0.569;-0.181;-0.528;-0.521;-0.561;-0.544;-0.74;-0.922;-0.696;-0.94;nan;nan;nan 0.975;0.984;0.976;0.974;0.98;0.985;0.981;0.961;0.974;0.982;0.941;0.96;0.953;0.988;0.984;0.981;0.969;0.983;0.981;0.978;0.895;0.9;0.946;0.971;0.981;0.964;0.974;0.969;0.969;0.94;0.974;0.945;0.975;0.981;0.989;0.979;0.99;0.982;0.976;0.968;0.948;0.933;0.945;0.971;0.968;0.975;0.959;0.96;0.987;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;6;9;5;12;9;9;10;13;9;6;9;7;6;7;7;11;8;10;6;9;10;10;13;11;8;6;10;5;12;7;5;7;10;7;12;7;9;12;9;10;10;10;7;9;9;10;1;1;27 12;5;8;4;11;8;8;9;12;8;5;8;6;5;6;6;10;7;9;5;8;9;9;12;10;7;5;9;4;11;6;4;6;9;6;11;6;8;11;8;9;9;9;6;8;8;9;1;1;27 12;5;8;4;11;8;8;9;12;8;5;8;6;5;6;6;10;7;9;5;8;9;9;12;10;7;5;9;4;11;6;4;6;9;6;11;6;8;11;8;9;9;9;6;8;8;9;1;1;27 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I;M L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2IO9_B:TYR.237-.;2IO9_B:ALA.240-.;2IO9_B:ASN.241-.;2IO9_B:GLY.315-.;2IO9_B:ARG.316-.;2IO9_B:MET.317-.;2IO9_B:ASP.318-.;2IO9_B:GLU.330-.;2IO9_B:TYR.331-.;2IO9_B:ASN.332-.;2IO9_B:ALA.333-.;2IO9_B:ASP.334-.;2IO9_B:SER.335-.;2IO9_B:ALA.336-.;2IO9_B:SER.337-.;2IO9_B:CYS.338-.;2IO9_B:HIS.339-.;2IO9_B:THR.340-.;2IO9_B:GLU.341-.;2IO9_B:ALA.342-.;2IO9_B:ILE.390-.;2IO9_B:GLU.391-.;2IO9_B:GLU.392-.;2IO9_B:TYR.394-.;2IO9_B:HIS.395-.;2IO9_B:THR.441-.;2IO9_B:ALA.443-.;2IO9_B:LYS.498-.;2IO9_B:GLY.537-.;2IO9_B:ARG.538-.;2IO9_B:CYS.539-.;2IO9_B:GLY.540-.;2IO9_B:SER.541-.;2IO9_B:GLN.582-.;2IO9_B:CYS.584-.;2IO9_B:PHE.586-.;2IO9_B:CYS.596-.;2IO9_B:LEU.597-.;2IO9_B:ARG.598-.;2IO9_B:ILE.605-.;2IO9_B:LYS.606-.;2IO9_B:LYS.607-.;2IO9_B:GLU.608-.;2IO9_B:SER.609-.;2IO9_B:ASP.610-.;2IO9_B:ILE.611-.;2IO9_B:GLU.612-.;2IO9_G:MG..-.;2IO9_H:MG..-.;2IO9_I:ADP..-. 0.0 0.0 0.0 0.0 0.0 False False J . 4.0 19.0 19.0 0.0 False 31.65;31.74;32.28;33.37;32.67;28.2;28.2;28.6;29.79;29.57;31.43;34.92;32.98;30.85;28.03;38.7;42.68;43.82;46.32 31.649999618530273;31.740001678466797;32.28000259399414;33.369998931884766;32.66999816894531;28.200000762939453;28.200000762939453;28.600000381469727;29.790000915527344;29.56999969482422;31.43000030517578;34.92000198364258;32.980003356933594;30.849998474121094;28.030000686645508;38.70000076293945;42.68000030517578;43.81999969482422;46.31999969482422 25.700000762939453;26.949999809265137;26.479999542236328;23.059999465942383;26.52999973297119;27.484999656677246;27.11500072479248;27.11500072479248;27.085000038146973;27.240001678466797;27.90000057220459;28.559999465942383;28.559999465942383;26.35999870300293;25.610000610351562;28.265000343322754;29.0600004196167;30.770000457763672;30.849998474121094 False 19.0 19.0 0.0 0.5749669075012207 3.839823484420776 2.2 0.23 0.17 15.84 0.25 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.45 3.65 11020.0 2.1346703162394 32.514838528611484 29.309999465942383 2.2 2.2 2IO9 True 0.06 False False 2IO9_GSH_J 2io9 2006-10-10 dimeric X-RAY DIFFRACTION LIGASE, HYDROLASE 8.5 2.2 2io9__1__1.B__1.G_1.H_1.I_1.J 2io9 1 holo 71 43 1.B B 1 619 CATH__3.90.1720.10,SCOP2__8030440,SCOP2__8030438,SCOP2__8042819,SCOP2__8030439,SCOP2__8042817,SCOP2__8042818,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.B B 1 619 CATH__3.90.1720.10,SCOP2__8030440,SCOP2__8030438,SCOP2__8042819,SCOP2__8030439,SCOP2__8042817,SCOP2__8042818,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.G;1.H;1.I;1.J B;B;B;B 2;2;3;4 2io9__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -2.958947368421053;-22.39494736842105;50.10621052631579 O=[C]CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C[S] [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[C]=O)C([H])([H])[S] 289.0732415800004 -1.913299999999998 4.0 6.0 0.0 19.0 True CYS:B:SG;LYS:B:NZ;GSH:J:C3;LYS:A:NZ;GSH:F:SG2;GSH:J:SG2;CYS:A:SG;GSH:F:C3 False True True 8 23 15 1.B_337_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.B_337_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_316_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.B_316_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_539_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.B_539_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.B_598_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_598_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_607_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_394_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_341_type:water_bridges__donortype:O3__acceptortype:Nam__protisdon:True;1.B_341_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False;1.B_332_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_332_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_332_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.B B 1 619 CATH__3.90.1720.10,SCOP2__8030440,SCOP2__8030438,SCOP2__8042819,SCOP2__8030439,SCOP2__8042817,SCOP2__8042818,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.B B 1 619 CATH__3.90.1720.10,SCOP2__8030440,SCOP2__8030438,SCOP2__8042819,SCOP2__8030439,SCOP2__8042817,SCOP2__8042818,Pfam__PF05257,Pfam__PF03738,UniProt__P0AES0 1.L;1.I B;B 5;3 1.B_394_378;1.B_316_300;1.B_598_582;1.B_539_523;1.B_332_316;1.B_341_325;1.B_607_591;1.B_337_321 1.B_241_225;1.B_316_300;1.B_318_302;1.B_330_314;1.B_332_316;1.B_335_319;1.B_336_320;1.B_337_321;1.B_338_322;1.B_339_323;1.B_341_325;1.B_391_375;1.B_394_378;1.B_538_522;1.B_539_523;1.B_540_524;1.B_598_582;1.B_605_589;1.B_606_590;1.B_607_591;1.B_608_592;1.B_609_593;1.B_611_595 14.0 1.01 14.0 1.63 16.0 ['C1,CA1,CB1,CG1', 'C2,CA2,CB2,SG2'] ['40', '116'] ['73.69', '76.88'] ['53.57', '38.89'] ['7.79', '6.03'] ['2.50', '2.59'] ['-40.81', '159.18'] ['CA2,N2'] ['6970'] ['1.45'] ['0.02'] ['0.00'] ['2.22'] ['1.50'] ['CG1,CD1,N2', 'CA2,CB2,SG2', 'O31,C3,CA3'] ['471', '34', '74'] ['115.83', '114.19', '125.42'] ['1.73', '1.12', '2.89'] ['0.19', '1.30', '0.92'] ['2.41', '-3.92', '-2.22'] ['120.00', '109.79', '119.01'] ['N1', 'N1'] ['2.11', '2.36'] ['0.81', '0.45'] ['9', '218'] Fail GSH -2000112 45 3ISO__C__GSH 0.957 0.102 20.45 1.0 20.0 1.0 A 219.0 C 2.0 . True 0.074;0.063;0.079;0.072;0.056;0.076;0.067;0.058;0.104;0.085;0.114;0.077;0.082;0.062;0.082;0.076;0.059;0.089;0.069;0.075;0.082;0.071;0.074;0.067;0.084;0.073;0.115;0.063;0.078;0.082;0.067;0.08;0.065;0.079;0.089;0.076;0.091;0.181;0.14;0.064;0.068 -0.663;-0.92;-0.753;-0.923;-0.823;-0.81;-0.713;-1.233;0.034;-0.368;-0.225;-1.006;-0.486;-0.811;-0.541;-0.81;-0.867;-0.319;-0.714;-0.831;-0.486;-0.922;-0.57;-1.027;-0.538;-0.647;0.278;-0.856;-0.43;-0.529;-1.049;-0.395;-0.662;-0.743;-0.427;-0.684;-0.474;0.765;0.179;-0.812;-0.806 0.959;0.978;0.981;0.984;0.989;0.972;0.987;0.991;0.924;0.952;0.92;0.97;0.966;0.978;0.976;0.977;0.973;0.971;0.984;0.976;0.986;0.986;0.992;0.98;0.982;0.957;0.893;0.984;0.965;0.989;0.982;0.993;0.99;0.987;0.984;0.987;0.986;0.897;0.942;0.983;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.88;15.61;16.1;17.38;13.82;15.04;12.46;13.86;14.15;13.37;15.5;18.39;14.32;15.03;17.21;16.08;15.8;18.07;17.6;19.66;18.65;21.42;18.83;20.69;23.47;20.47;14.49;14.52;12.85;13.97;14.35;14.13;15.49;13.19;13.77;12.92;11.96;12.7;12.45;11.42;17.52;13.64;14.33;10.44;13.49;11.84;12.41;13.75;13.56;12.73;12.84;13.13;14.34;13.88;15.36;14.79;17.24;12.49;13.07;12.14;12.88;13.29;10.38;9.84;10.83;11.13;9.66;8.79;9.99;7.86;25.34;26.15;27.88;25.24;21.02;21.11;22.68;22.14;20.17;15.95;19.05;17.04;18.98;18.4;16.87;19.21;21.58;18.74;23.78;24.85;26.34;23.88;24.44;29.4;34.27;33.98;28.42;21.24;22.43;23.3;22.17;21.48;22.59;21.64;24.04;19.93;22.37;23.02;24.65;25.52;22.78;21.21;19.14;19.05;19.7;23.0;16.11;14.03;14.51;13.61;16.49;15.19;16.1;14.07;14.67;12.81;15.75;13.68;16.54;17.54;18.78;13.07;13.03;12.82;13.86;11.95;15.54;14.05;13.85;12.43;12.27;12.32;13.13;11.56;14.15;11.08;11.02;11.93;11.61;13.08;11.87;12.71;13.45;17.15;18.27;20.68;21.28;26.3;11.7;10.7;11.61;11.67;11.73;8.57;11.24;10.75;10.03;10.15;8.85;9.22;8.09;11.02;14.13;4.93;10.25;10.15;11.61;10.68;11.97;11.06;11.55;11.78;10.88;10.7;11.96;13.14;9.14;11.67;10.13;10.99;11.62;11.3;11.47;11.68;10.36;11.22;12.28;12.63;11.93;8.81;13.49;9.66;10.08;11.64;12.43;10.69;10.73;13.29;15.05;17.31;19.03;19.02;17.94;18.29;26.75;30.57;33.44;34.21;28.71;30.0;27.35;24.63;25.28;24.49;24.95;22.97;14.88;16.58;17.43;18.09;16.32;20.55;17.76;17.24;16.69;17.56;19.12;18.13;8.08;7.86;10.47;9.74;9.66;8.99;13.32;11.29;10.39;9.56;8.53;8.69;7.35;8.54;10.3;10.95;14.5;10.16;10.25;9.93;9.43;8.93;8.5;9.64;8.12;8.36;8.73;8.41;9.05;7.14;8.25;10.08;8.67;10.08;10.33;12.16;11.95;11.32;11.08;11.01;11.53;11.6;11.98;10.98;11.23;14.21;15.29;18.91;10.45;8.92;11.85;10.43;9.96;12.23;9.66;9.3;19.47;20.96;20.65;23.91;22.81;32.37;44.63;52.67;53.63;53.04;55.06;17.52;18.35;15.54;16.37;19.53;28.1;39.52;47.89;42.45;13.91;14.37;13.89;12.26;14.45;12.95;16.71;9.62;12.32;12.35;11.27;11.52;13.65;17.51;20.64 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;5;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;8;7;13;9;5;9;10;5;5;9;8;9;9;12;10;8;9 12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;6;12;8;4;8;9;4;4;8;7;8;8;11;9;7;8 12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;7;6;12;8;4;8;9;4;4;8;7;8;8;11;9;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;P;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3ISO_A:TYR.7-.;3ISO_A:TRP.8-.;3ISO_A:ILE.10-.;3ISO_A:ARG.11-.;3ISO_A:GLY.12-.;3ISO_A:LEU.13-.;3ISO_A:ALA.14-.;3ISO_A:ILE.17-.;3ISO_A:GLY.38-.;3ISO_A:TRP.41-.;3ISO_A:GLN.42-.;3ISO_A:LYS.45-.;3ISO_A:HIS.46-.;3ISO_A:PRO.53-.;3ISO_A:ASN.54-.;3ISO_A:LEU.55-.;3ISO_A:PRO.56-.;3ISO_A:TYR.57-.;3ISO_A:THR.66-.;3ISO_A:GLN.67-.;3ISO_A:SER.68-.;3ISO_A:LEU.69-.;3ISO_A:ALA.70-.;3ISO_A:ILE.71-.;3ISO_A:VAL.100-.;3ISO_A:SER.107-.;3ISO_A:TYR.111-.;3ISO_A:ASN.204-.;3ISO_A:GLY.205-.;3ISO_B:MET.94-.;3ISO_B:GLU.96-.;3ISO_B:GLY.97-.;3ISO_B:GLY.98-.;3ISO_B:LEU.99-.;3ISO_B:VAL.100-.;3ISO_B:ASP.101-.;3ISO_B:LEU.102-.;3ISO_B:ARG.108-.;3ISO_B:GLN.125-.;3ISO_B:THR.129-.;3ISO_B:MET.132-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 13.83;14.68;13.67;10.89;13.68;19.22;16.71;19.09;22.16;17.22;18.81;18.51;24.09;25.91;38.11;18.2;20.88;27.47;27.08;28.74 13.829999923706055;14.680000305175781;13.670000076293945;10.890000343322754;13.680000305175781;19.220001220703125;16.71000099182129;19.09000015258789;22.15999984741211;17.220001220703125;18.809999465942383;18.510000228881836;24.09000015258789;25.90999984741211;38.1099967956543;18.200000762939453;20.8799991607666;27.469999313354492;27.079999923706055;28.740001678466797 12.120000839233398;12.830000400543213;13.049999713897705;13.130000114440918;12.815000534057617;13.880000114440918;14.050000190734863;14.180000305175781;16.065000534057617;14.735000133514404;15.800000190734863;16.954999923706055;17.380001068115234;15.610000610351562;15.5;18.229999542236328;18.695000648498535;18.894999504089355;18.740001678466797;19.21000099182129 False 20.0 20.0 0.0 0.2020258903503418 1.0545389652252195 1.9 0.2260 0.179 3.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 1.15 3875.0 1.632964258442109 18.55342717502964 15.890000343322754 1.9 1.9 ? 3ISO True 0.047 False True 3ISO_GSH_C 3iso 2009-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.9 3iso__1__1.A_1.B__1.C 3iso 1 artifact 19 13 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.C A 2 3iso__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -33.9795;5.981;-4.042299999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 19 13 1.A_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.O;1.P A;B 5;5 1.A_41_40;1.A_55_54;1.A_45_44;1.A_69_68;1.A_67_66;1.A_68_67;1.A_54_53;1.A_13_12;1.B_101_100 1.A_7_6;1.A_8_7;1.A_10_9;1.A_13_12;1.A_41_40;1.A_42_41;1.A_45_44;1.A_53_52;1.A_54_53;1.A_55_54;1.A_56_55;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_111_110;1.B_97_96;1.B_98_97;1.B_101_100 15.0 2.38 18.0 2.51 23.0 ['O11,C1,CA1,N1', 'N1,CA1,CB1,CG1'] ['55', '42'] ['51.33', '68.41'] ['30.93', '31.71'] ['9.91', '3.94'] ['1.82', '2.38'] ['-53.38', '-154.25'] ['CG1,CD1', 'OE1,CD1', 'O2,C2', 'CB2,SG2'] ['2693', '10000', '10000', '136'] ['1.51', '1.23', '1.23', '1.81'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['3.31', '5.72', '5.75', '2.45'] ['1.57', '1.34', '1.34', '1.86'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2'] ['31', '93', '639', '639', '372', '2669', '471', '3342', '34', '85'] ['110.17', '110.30', '122.14', '113.38', '113.04', '122.02', '115.83', '111.16', '111.28', '109.76'] ['2.62', '2.38', '3.53', '3.41', '2.23', '1.83', '1.73', '2.72', '1.43', '2.06'] ['5.17', '1.57', '0.15', '0.01', '1.30', '0.30', '0.32', '0.03', '6.88', '0.96'] ['4.16', '3.01', '-3.47', '3.72', '-3.23', '-2.82', '2.01', '-2.47', '-6.50', '-2.84'] ['121.09', '117.47', '109.90', '126.06', '105.83', '116.85', '119.32', '104.45', '102.01', '103.91'] ['HN11'] ['1.63'] ['0.44'] ['17'] Pass GSH -2000119 52 3ISO__J__GSH 0.974 0.075 18.98 1.0 20.0 1.0 B 219.0 J 2.0 . True 0.085;0.081;0.078;0.083;0.075;0.084;0.087;0.087;0.159;0.067;0.066;0.071;0.068;0.076;0.077;0.068;0.063;0.087;0.089;0.117;0.102;0.066;0.078;0.091;0.072;0.073;0.071;0.079;0.08;0.074;0.08;0.057;0.066;0.08;0.089;0.086;0.086;0.085;0.081 -0.469;-0.852;-0.43;-0.341;-0.832;-0.538;-0.509;-0.564;0.424;-0.823;-0.845;-0.936;-0.985;-0.466;-0.787;-0.692;-1.119;-0.27;-0.268;-0.179;-0.642;-0.767;-0.511;-0.392;-0.899;-0.605;-0.732;-0.519;-0.753;-0.629;-0.72;-0.916;-1.05;-0.72;-0.427;-0.414;-0.388;-0.492;-0.377 0.993;0.989;0.99;0.993;0.983;0.982;0.986;0.987;0.923;0.98;0.984;0.977;0.99;0.994;0.988;0.986;0.989;0.948;0.962;0.901;0.953;0.982;0.987;0.982;0.98;0.98;0.969;0.985;0.977;0.992;0.976;0.988;0.99;0.983;0.984;0.967;0.953;0.972;0.99 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.06;10.11;8.17;7.66;10.6;7.71;11.92;11.43;8.17;7.79;7.64;7.98;8.32;8.3;10.11;10.96;12.99;7.75;9.64;9.6;10.53;9.49;9.75;9.77;9.69;8.6;9.8;9.06;9.92;9.49;10.49;8.42;10.66;9.66;10.08;11.64;12.43;10.69;10.73;13.29;10.59;11.3;11.78;14.16;11.82;14.18;17.21;18.62;9.2;9.42;11.7;12.31;10.79;8.9;11.0;8.53;18.87;23.14;23.1;23.4;24.49;31.27;41.46;49.58;50.52;51.85;50.72;10.07;10.06;11.26;12.56;9.87;10.48;9.27;12.89;13.14;12.48;13.17;13.4;11.59;13.62;13.72;13.41;12.01;14.28;13.67;15.77;12.55;16.11;16.36;14.03;16.89;19.0;12.31;12.37;11.73;10.64;11.43;13.51;11.76;13.38;11.21;9.73;9.9;11.08;8.89;10.12;12.31;13.8;16.42;11.15;13.47;9.12;10.63;12.32;11.16;10.48;9.37;10.54;10.89;10.26;11.11;15.21;16.27;9.49;11.41;10.69;11.33;12.32;9.59;9.75;9.56;9.11;11.09;9.93;9.72;8.3;22.53;22.66;25.06;22.43;21.46;17.68;17.06;16.04;15.92;14.05;12.8;11.86;13.71;14.55;12.6;14.15;12.57;13.58;17.78;19.52;21.6;20.39;22.21;26.01;32.68;34.32;32.84;18.62;17.98;18.65;16.59;20.77;25.67;33.71;32.55;44.06;18.06;19.75;20.41;20.58;19.45;20.22;19.46;20.98;21.23;24.12;13.84;13.66;12.28;9.87;15.42;16.6;12.69;12.48;12.27;13.43;11.86;13.99;14.47;13.33;15.44;10.09;11.22;11.08;13.57;9.58;13.54;12.95;11.41;11.65;11.0;10.65;9.78;9.91;11.53;10.84;11.14;11.82;10.69;11.21;12.04;14.82;16.73;15.01;19.34;18.97;18.68;20.59;10.72;9.73;9.34;9.07;7.87;9.69;7.72;8.44;9.79;10.19;7.97;9.28;9.01;13.03;17.16;7.45;8.97;9.28;9.4;9.76;9.16;10.31;10.16;10.15;10.93;8.63;11.67;10.4;9.69;11.98;8.75;9.1;10.42;9.01;7.94;8.68;10.2;10.26;10.7;9.86;11.18;10.76;8.35;10.49;10.39;9.04;11.16;10.05;15.95;16.44;11.0;10.08;10.33;12.16;11.95;11.32;11.08;11.01;14.38;15.7;18.07;19.98;16.41;19.31;18.81;22.47;23.95;25.56;22.53;24.09;21.15;22.26;22.21;21.22;22.01;19.52;14.06;15.24;15.31;15.24;15.64;19.66;13.72;13.82;14.5;15.54;17.67;16.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;5;5;9;8;9;9;12;13;15;9;12;5;9;6;9;5;15;10;10;11;8;9;9;8;13;8;10;7;9;6;9;9;8;7;13;9;5 8;9;4;4;8;7;8;8;11;12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;8;7;6;12;8;4 8;9;4;4;8;7;8;8;11;12;14;8;11;4;8;5;8;4;14;9;9;10;7;8;8;7;12;7;9;6;8;5;8;8;7;6;12;8;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3ISO_A:MET.94-.;3ISO_A:GLU.96-.;3ISO_A:GLY.97-.;3ISO_A:GLY.98-.;3ISO_A:LEU.99-.;3ISO_A:VAL.100-.;3ISO_A:ASP.101-.;3ISO_A:LEU.102-.;3ISO_A:ARG.108-.;3ISO_B:TYR.7-.;3ISO_B:TRP.8-.;3ISO_B:ILE.10-.;3ISO_B:ARG.11-.;3ISO_B:GLY.12-.;3ISO_B:LEU.13-.;3ISO_B:ALA.14-.;3ISO_B:ILE.17-.;3ISO_B:GLY.38-.;3ISO_B:TRP.41-.;3ISO_B:GLN.42-.;3ISO_B:LYS.45-.;3ISO_B:HIS.46-.;3ISO_B:PRO.53-.;3ISO_B:ASN.54-.;3ISO_B:LEU.55-.;3ISO_B:PRO.56-.;3ISO_B:TYR.57-.;3ISO_B:THR.66-.;3ISO_B:GLN.67-.;3ISO_B:SER.68-.;3ISO_B:LEU.69-.;3ISO_B:ALA.70-.;3ISO_B:ILE.71-.;3ISO_B:LEU.72-.;3ISO_B:VAL.100-.;3ISO_B:SER.107-.;3ISO_B:TYR.111-.;3ISO_B:ASN.204-.;3ISO_B:GLY.205-. 0.0 0.0 0.0 0.0 0.0 False False J . 2.0 20.0 20.0 0.0 False 14.04;14.4;11.42;13.06;12.52;16.89;14.35;17.67;16.57;14.45;18.16;17.17;16.66;25.78;32.56;16.77;19.15;29.51;30.14;28.29 14.039999961853027;14.399999618530273;11.420000076293945;13.0600004196167;12.520000457763672;16.889999389648438;14.350000381469727;17.670000076293945;16.56999969482422;14.449999809265137;18.15999984741211;17.170000076293945;16.65999984741211;25.780000686645508;32.560001373291016;16.770000457763672;19.149999618530273;29.510000228881836;30.14000129699707;28.290000915527344 11.660000324249268;11.640000343322754;11.529999732971191;11.270000457763672;11.160000324249268;13.300000190734863;13.029999732971191;13.41499948501587;14.459999561309814;13.484999656677246;13.670000076293945;13.625;13.710000038146973;13.539999961853027;13.510000228881836;14.15000057220459;14.459999561309814;15.4399995803833;14.550000190734863;16.110000610351562 False 20.0 20.0 0.0 0.2088832855224609 1.0545389652252195 1.9 0.2260 0.179 3.65 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.87 1.15 3875.0 1.632964258442109 18.55342717502964 15.890000343322754 1.9 1.9 ? 3ISO True 0.047 False True 3ISO_GSH_J 3iso 2009-08-27 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 1.9 3iso__1__1.A_1.B__1.J 3iso 1 artifact 20 15 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.J B 2 3iso__1__1.J 1 J GSH SMALLMOLECULE cofactor 11 -52.82745;-1.89985;1.7340499999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 20 15 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_41_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_54_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_13_type:hydrophobic_contacts;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.A;1.B A;B 1;1 218;218 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF14497,UniProt__Q25595 1.O;1.P A;B 5;5 1.B_55_54;1.B_67_66;1.B_13_12;1.B_68_67;1.B_69_68;1.B_45_44;1.B_54_53;1.B_41_40;1.A_101_100 1.A_97_96;1.A_98_97;1.A_101_100;1.B_7_6;1.B_8_7;1.B_10_9;1.B_12_11;1.B_13_12;1.B_41_40;1.B_42_41;1.B_45_44;1.B_53_52;1.B_54_53;1.B_55_54;1.B_56_55;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_111_110 15.0 2.17 18.0 2.13 23.0 ['O11,C1,CA1,N1'] ['55'] ['48.87'] ['34.35'] ['6.80'] ['3.64'] ['-48.72'] ['CG1,CD1', 'OE1,CD1', 'O2,C2'] ['2693', '10000', '10000'] ['1.51', '1.23', '1.23'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['3.23', '5.95', '4.67'] ['1.57', '1.35', '1.32'] ['CB1,CA1,N1', 'CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CG1,CB1,CA1', 'C2,CA2,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3'] ['31', '93', '639', '639', '29', '3342', '34', '85', '366'] ['110.17', '110.30', '122.14', '113.38', '113.84', '111.16', '111.28', '109.76', '116.54'] ['2.62', '2.38', '3.53', '3.41', '2.33', '2.72', '1.43', '2.06', '2.02'] ['2.45', '3.24', '0.95', '1.52', '0.56', '0.01', '0.91', '0.04', '0.15'] ['3.13', '3.71', '-3.92', '4.47', '-2.00', '-2.09', '-2.32', '-2.36', '2.41'] ['118.37', '119.14', '108.30', '128.62', '109.17', '105.47', '107.98', '104.90', '121.41'] Pass GSH -2005961 155 3C1S__B__GSH 0.966 0.182 22.38 1.0 20.0 1.0 A 2001.0 B 2.0 . True 0.112;0.091;0.161;0.269;0.176;0.217;0.23;0.119;0.208;0.127;0.113;0.111;0.105;0.131;0.185;0.12;0.117;0.107;0.117;0.139;0.131;0.089;0.18;0.223;0.103;0.136;0.162 -0.595;-0.924;-0.465;2.042;0.865;1.078;1.357;-0.263;0.78;-0.352;-0.579;-0.928;-0.966;-0.612;0.021;-0.519;-0.719;-0.641;-0.631;-0.45;-0.21;-0.828;0.294;0.849;-0.841;-0.52;-0.19 0.956;0.979;0.96;0.962;0.984;0.958;0.957;0.978;0.871;0.97;0.949;0.969;0.969;0.979;0.945;0.961;0.957;0.976;0.96;0.943;0.955;0.938;0.962;0.942;0.985;0.967;0.941 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 18.37;14.86;15.51;14.14;12.64;15.55;14.97;17.96;16.26;16.48;15.43;17.82;18.31;20.74;21.08;17.25;17.4;18.08;20.32;22.34;22.14;21.73;22.89;22.77;18.44;16.07;15.19;16.1;13.59;13.99;14.08;12.94;22.52;23.24;24.61;23.5;22.73;21.66;26.36;26.44;26.02;26.18;25.95;26.41;24.93;25.98;27.26;27.49;26.48;30.09;34.37;36.78;35.58;38.98;37.9;39.76;42.46;26.14;24.01;25.16;26.18;20.06;15.32;25.89;26.28;24.32;22.08;29.03;36.8;38.74;38.04;38.84;38.57;24.53;25.21;25.23;24.91;22.33;25.11;25.96;25.58;26.32;24.24;21.71;22.32;24.12;24.25;22.14;21.62;22.45;22.03;26.35;28.04;27.37;28.75;28.28;28.13;27.0;25.78;24.68;26.88;26.43;26.88;26.89;24.71;25.18;25.14;27.14;23.74;27.2;27.13;25.87;25.76;28.85;31.28;34.82;37.27;39.17;38.83;40.12;23.81;20.86;21.57;18.61;22.41;18.77;20.72;21.52;21.9;22.57;21.15;23.14;21.39;23.27;23.13;22.0;22.36;23.0;22.47;22.23;23.35;23.53;23.19;22.51;21.4;22.87;25.48;26.99;26.6;21.85;21.55;22.57;20.57;22.16;20.49;21.17;20.51;26.7;25.92;26.11;26.61;25.14;23.54;24.2;24.73;23.25;24.09;24.77;25.15;25.14;26.58;28.24;28.32;24.85;24.2;22.75;20.38;26.06;30.09;32.02;32.06;22.69;23.93;23.9;24.75;25.65;27.05;29.82;27.15;24.11;24.66;25.96;27.05;21.77;23.33;21.93;18.61;27.13;27.91;29.1;27.77;27.46;29.79;33.33;34.07;32.74 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 6;7;10;13;7;8;13;7;11;6;6;9;10;10;12;8;8;8;9;9;5;5;9;9;9;9;10 5;6;9;12;6;7;12;6;10;5;5;8;9;9;11;7;7;7;8;8;4;4;8;8;8;8;9 5;6;9;12;6;7;12;6;10;5;5;8;9;9;11;7;7;7;8;8;4;4;8;8;8;8;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3C1S_A:ALA.30-.;3C1S_A:SER.31-.;3C1S_A:LYS.32-.;3C1S_A:TYR.34-.;3C1S_A:CYS.35-.;3C1S_A:PRO.36-.;3C1S_A:TYR.37-.;3C1S_A:CYS.38-.;3C1S_A:HIS.39-.;3C1S_A:ALA.40-.;3C1S_A:ALA.41-.;3C1S_A:LEU.61-.;3C1S_A:GLN.71-.;3C1S_A:GLN.80-.;3C1S_A:ARG.81-.;3C1S_A:THR.82-.;3C1S_A:VAL.83-.;3C1S_A:PRO.84-.;3C1S_A:ASN.85-.;3C1S_A:ILE.86-.;3C1S_A:GLY.94-.;3C1S_A:GLY.95-.;3C1S_A:ASN.96-.;3C1S_A:ASP.97-.;3C1S_A:ASP.98-.;3C1S_A:LEU.99-.;3C1S_A:GLN.100-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 20.99;22.72;24.93;21.77;25.43;21.34;23.81;24.9;25.58;23.66;20.96;21.08;22.8;21.35;22.98;20.05;19.56;22.15;19.33;22.24 20.989999771118164;22.720001220703125;24.93000030517578;21.770000457763672;25.43000030517578;21.34000015258789;23.809999465942383;24.899999618530273;25.579999923706055;23.65999984741211;20.959999084472656;21.079999923706055;22.799999237060547;21.349998474121094;22.979999542236328;20.049999237060547;19.559999465942383;22.149999618530273;19.329999923706055;22.240001678466797 24.770000457763672;24.750000953674316;24.220001220703125;24.914999961853027;24.100000381469727;23.809999465942383;23.809999465942383;23.309999465942383;23.309999465942383;22.889999389648438;22.750000953674316;22.720001220703125;22.40999984741211;22.545000076293945;22.46500015258789;22.40999984741211;22.489999771118164;22.73000144958496;22.34000015258789;23.0600004196167 False 20.0 20.0 0.0 0.106220006942749 0.1117317676544189 2.5 0.2530 0.221 11.51 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 97.72 1.87 940.0 1.5955298059088892 31.87153205770128 29.49499988555908 2.5 2.5 2.900 3C1S True 0.032 False True 3C1S_GSH_B 3c1s 2008-01-24 monomeric X-RAY DIFFRACTION OXIDOREDUCTASE 5.3 2.5 3c1s__1__1.A__1.B 3c1s 1 artifact 17 13 1.A A 1 118 CATH__3.40.30.10,SCOP2B__8075874,Pfam__PF00462,UniProt__P25373 1.A A 1 118 CATH__3.40.30.10,SCOP2B__8075874,Pfam__PF00462,UniProt__P25373 1.B A 2 3c1s__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 4.6415500000000005;7.945999999999998;21.4453 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 17 13 1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_83_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_83_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_97_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_97_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_96_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_37_type:hydrophobic_contacts;1.A_32_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_32_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_84_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_81_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False 1.A A 1 118 CATH__3.40.30.10,SCOP2B__8075874,Pfam__PF00462,UniProt__P25373 1.A A 1 118 CATH__3.40.30.10,SCOP2B__8075874,Pfam__PF00462,UniProt__P25373 1.C A 3 1.A_96_86;1.A_81_71;1.A_83_73;1.A_71_61;1.A_32_22;1.A_84_74;1.A_97_87;1.A_37_27 1.A_32_22;1.A_34_24;1.A_35_25;1.A_36_26;1.A_37_27;1.A_38_28;1.A_71_61;1.A_80_70;1.A_81_71;1.A_82_72;1.A_83_73;1.A_84_74;1.A_94_84;1.A_95_85;1.A_96_86;1.A_97_87;1.A_98_88 14.0 0.76 18.0 1.02 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['61.84'] ['28.39'] ['0.06'] ['0.82'] ['146.85'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['2.34'] ['-3.32'] ['106.56'] Pass GSH -2009893 193 6F4B__C__GSH__A 0.966 0.076 18.51 1.0 40.0 1.0 A 301.0 C 2.0 . A True 0.066;0.087;0.072;0.082;0.062;0.053;0.063;0.061;0.052;0.062;0.072;0.079;0.067;0.074;0.064;0.1;0.063;0.06;0.064;0.073;0.096;0.074;0.076;0.062;0.069;0.062;0.07;0.074;0.072;0.058;0.068;0.087;0.075;0.071;0.084;0.06;0.069;0.057;0.066;0.073;0.061;0.067;0.065;0.067;0.062 -0.449;0.079;-0.252;0.022;-0.522;-0.733;-0.542;-0.522;-0.732;-0.777;-0.42;-0.21;-0.536;-0.456;-0.75;-0.119;-0.574;-0.676;-0.544;-0.479;-0.405;-0.774;-0.392;-0.534;-0.326;-0.498;-0.741;-0.281;-0.509;-0.596;-0.467;-0.057;-0.664;-0.41;-0.396;-0.676;-0.39;-0.871;-0.446;-0.359;-0.522;-0.66;-0.819;-0.487;-0.572 0.985;0.985;0.967;0.956;0.986;0.985;0.984;0.991;0.99;0.976;0.984;0.966;0.966;0.979;0.976;0.936;0.985;0.973;0.98;0.975;0.964;0.979;0.984;0.986;0.986;0.992;0.988;0.99;0.986;0.988;0.992;0.984;0.977;0.974;0.963;0.973;0.973;0.97;0.955;0.971;0.981;0.989;0.987;0.979;0.976 1.0;0.6592857142857144;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.16;11.64;12.62;12.43;13.99;12.26;13.51;14.92;13.51;12.51;14.61;15.67;13.39;13.96;16.79;16.79;16.22;17.91;16.21;15.01;18.8;12.58;12.62;13.54;13.43;17.31;16.88;13.72;15.09;15.11;20.78;20.26;16.47;16.47;16.47;14.3;15.25;17.69;16.15;17.37;17.15;18.29;20.85;20.85;20.85;14.94;15.81;18.75;16.97;17.13;16.67;23.56;23.17;25.58;29.36;22.33;17.93;18.97;20.56;20.56;28.28;27.8;30.69;35.23;26.79;15.32;13.4;12.54;13.82;14.23;17.0;18.38;16.08;17.07;17.07;20.41;11.99;10.63;9.77;9.8;11.36;16.17;16.22;12.76;13.63;13.63;19.41;19.41;19.46;19.46;11.52;12.03;9.75;12.32;11.87;11.77;14.07;15.23;16.24;16.01;16.86;25.45;13.83;14.44;14.24;14.24;16.88;18.28;19.48;19.22;30.54;9.48;11.69;12.03;10.65;13.56;11.38;14.02;16.28;16.28;16.28;10.84;10.49;11.88;12.01;11.24;11.87;12.27;13.06;11.85;11.79;13.0;12.58;13.49;13.49;15.67;14.22;14.15;10.45;11.6;10.47;10.86;10.67;10.34;9.78;12.46;11.48;11.82;11.53;12.54;13.92;12.81;12.81;12.41;12.41;11.73;11.73;14.95;14.18;14.18;13.84;13.84;10.24;8.99;11.23;12.43;10.45;11.93;12.53;12.29;10.79;12.54;14.31;14.31;14.31;15.04;15.04;15.04;14.01;14.43;16.24;15.47;14.25;18.19;14.7;16.81;17.31;17.1;21.83;21.83;21.83;17.64;17.64;17.64;17.8;20.17;19.69;20.33;20.27;24.23;26.24;29.11;21.36;24.2;24.32;24.32;14.05;15.54;16.74;19.37;17.54;17.8;18.91;21.19;16.85;18.65;21.05;21.36;21.36;22.69;22.69;22.69;25.43;25.43;25.43;16.94;16.01;25.7;25.69;21.76;17.22;18.15;20.65;20.33;19.21;26.12;26.12;20.66;21.78;21.78;21.78;24.78;24.78;24.78;21.68;24.15;29.61;32.17;21.51;26.55;30.43;27.51;26.2;28.26;34.66;26.02;28.98;25.81;25.81;31.86;31.86;36.51;36.51;33.02;33.91;33.91;41.59;41.59;20.83;20.49;21.75;23.54;20.91;20.43;22.92;21.2;25.0;24.59;25.1;25.1;24.51;24.51;25.44;25.44;25.44;17.79;17.18;15.55;16.36;14.94;15.03;16.47;13.67;16.82;14.46;15.99;21.35;20.61;17.92;17.92;19.76;16.41;20.18;17.36;19.19;14.91;17.53;12.81;14.71;14.94;17.31;15.04;13.89;17.89;21.04;17.92;17.92;16.67;16.67;16.7;15.63;18.3;17.41;15.81;23.03;27.4;31.95;20.04;18.75;18.97;18.97;27.64;32.89;32.89;32.89;38.34;38.34;38.34;16.06;14.36;13.13;17.06;18.36;23.36;27.85;41.31;61.79;19.28;17.23;22.03;22.03;28.03;28.03;33.42;33.42;49.57;49.57;74.14;74.14;74.14;14.12;12.44;11.35;11.46;15.66;20.03;21.19;23.52;27.4;16.95;14.93;18.79;18.79;24.03;24.03;25.43;25.43;28.23;28.23;32.88;32.88;32.88;11.68;10.14;13.35;14.97;14.26;14.88;22.16;18.88;14.01;12.17;17.12;17.85;17.85;26.6;26.6;26.6;22.65;22.65;22.65;11.46;12.35;13.64;12.78;12.64;12.07;10.7;14.81;15.17;15.17;14.48;14.48;12.84;12.84;11.79;12.08;12.46;12.64;15.33;14.14;14.5;18.4;18.4;18.4;12.36;11.84;9.48;11.26;15.29;14.83;14.2;18.35;18.35;18.35;9.36;9.43;10.81;11.24;10.08;12.02;12.64;13.45;11.99;11.23;11.32;12.09;12.09;14.43;14.43;9.61;9.62;11.32;10.71;11.7;10.71;11.54;11.55;14.03;14.03;12.85;10.07;10.01;10.03;11.8;10.16;11.91;14.43;12.44;12.09;12.01;12.2;12.2;14.29;17.32;17.32;17.32;14.92;14.92;14.92;10.72;10.19;12.0;12.01;13.09;12.87;12.23;15.71;15.71;15.71;11.0;9.66;10.94;11.2;10.73;11.11;12.42;14.0;13.2;11.59;12.88;12.88;13.33;13.33;16.8;16.8;16.8;12.39;11.89;13.2;12.45;11.06;18.65;15.15;18.51;14.87;14.26;13.27;13.27;22.38;18.19;18.19;18.19;22.21;22.21;22.21;9.56;10.97;12.02;11.63;14.11;29.96;18.92;19.11;16.46;11.47;13.16;16.93;16.93;35.95;35.95;10.04;11.57;12.66;14.39;12.94;20.69;15.33;31.97;12.05;13.89;15.53;15.53;38.36;38.36;14.08;14.44;16.7;18.3;16.42;18.8;25.24;31.45;35.61;36.79;49.46;16.9;17.33;19.71;19.71;22.56;22.56;30.29;30.29;37.74;44.14;44.14;59.35;59.35;17.13;16.03;16.23;18.08;18.31;17.83;25.27;23.85;25.0;24.03;21.22;20.56;19.23;21.97;21.97;30.32;28.62;30.01;28.84;25.46;10.74;11.43;13.06;14.01;11.95;11.78;11.92;13.98;12.49;14.79;13.63;12.89;13.72;14.34;14.34;14.31;16.77;14.99;17.75;16.36;15.12;15.8;17.56;19.56;15.75;15.83;16.62;18.14;18.96;18.89;18.99;18.99;18.99;19.94;19.94;19.94;18.82;18.72;22.72;23.06;19.64;22.42;22.26;22.47;23.57;23.57;26.9;26.9;26.71;26.71;20.62;20.18;16.94;17.46;27.07;34.24;46.15;44.51;24.74;24.22;32.49;32.49;41.08;41.08;53.42;53.42;53.42;10.08;10.14;9.62;11.64;12.56;12.09;12.17;15.08;15.08;15.08;9.09;8.65;10.79;10.16;10.16;10.87;14.04;13.7;10.91;10.39;12.19;12.19;13.04;16.85;16.85;16.85;16.43;16.43;16.43;9.72;10.1;11.23;10.48;12.7;13.54;16.66;14.01;17.02;11.67;12.12;15.24;15.24;16.24;16.24;9.7;10.26;12.12;14.05;9.99;13.63;19.97;12.18;11.64;12.31;11.99;11.99;14.62;14.62;10.23;8.99;14.57;14.58;9.9;11.07;14.06;11.5;11.88;13.54;12.39;14.94;12.28;10.79;11.89;11.89;16.87;13.79;14.26;16.25;17.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;8;8;9;6;9;10;9;13 12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;7;7;8;5;8;9;8;12 12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;7;7;8;5;8;9;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F4B_A:TYR.10-.;6F4B_A:THR.11-A;6F4B_A:ALA.12-.;6F4B_A:PHE.14-.;6F4B_A:SER.15-.;6F4B_A:PRO.16-.;6F4B_A:TYR.17-.;6F4B_A:ALA.18-.;6F4B_A:HIS.19-.;6F4B_A:ARG.20-.;6F4B_A:VAL.21-.;6F4B_A:VAL.37-.;6F4B_A:ASP.38-.;6F4B_A:ILE.39-.;6F4B_A:LEU.40-.;6F4B_A:ARG.41-.;6F4B_A:MET.43-.;6F4B_A:PHE.47-.;6F4B_A:ASN.51-.;6F4B_A:LEU.53-.;6F4B_A:LYS.54-.;6F4B_A:LYS.55-.;6F4B_A:ILE.56-.;6F4B_A:PRO.57-.;6F4B_A:ALA.58-.;6F4B_A:ALA.79-.;6F4B_A:GLU.80-.;6F4B_A:SER.81-.;6F4B_A:LEU.82-.;6F4B_A:ALA.83-.;6F4B_A:MET.84-.;6F4B_A:LEU.85-.;6F4B_A:GLU.116-.;6F4B_A:ASN.120-.;6F4B_A:ARG.124-.;6F4B_A:PHE.128-.;6F4B_A:PHE.168-.;6F4B_A:VAL.233-.;6F4B_A:PRO.234-.;6F4B_A:MET.235-.;6F4B_B:ALA.113-.;6F4B_B:LEU.114-.;6F4B_B:GLU.116-.;6F4B_B:ASN.117-.;6F4B_B:TYR.118-. 9.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 35.0 False 13.03;11.61;11.52;10.66;11.21;14.4;14.22;16.58;17.76;14.64;16.5;18.0;17.13;17.87;21.85;18.19;19.56;32.4;31.48;39.21;15.63;15.63;13.93;17.28;17.28;17.06;17.06;17.57;19.8;21.44;21.44;26.22;21.82;23.48;23.48 13.029999732971191;11.610000610351562;11.520000457763672;10.660000801086426;11.210000038146973;14.399999618530273;14.220000267028809;16.579999923706055;17.760000228881836;14.640000343322754;16.5;18.0;17.130001068115234;17.869998931884766;21.849998474121094;18.190000534057617;19.559999465942383;32.400001525878906;31.479999542236328;39.209999084472656;15.630000114440918;15.630000114440918;13.929999351501465;17.280000686645508;17.280000686645508;17.059999465942383;17.059999465942383;17.56999969482422;19.799999237060547;21.440000534057617;21.440000534057617;26.220001220703125;21.81999969482422;23.479999542236328;23.479999542236328 14.239999771118164;14.190000057220459;14.069999694824219;13.884999752044678;14.049999713897705;14.479999542236328;15.229999542236328;16.670000076293945;17.0649995803833;17.0649995803833;17.96500015258789;18.280000686645508;18.149999618530273;17.55500030517578;18.899999618530273;19.679999351501465;21.190000534057617;20.329999923706055;19.914999961853027;21.399999618530273;14.434999465942383;14.110000610351562;14.479999542236328;15.154999732971191;14.550000190734863;14.904999732971191;14.954999446868896;16.94999885559082;18.790000915527344;17.130001068115234;17.280000686645508;19.940000534057617;20.854999542236328;21.35999870300293;20.329999923706055 True 35.0 20.0 0.0 0.4427683353424072 2.310717821121216 1.55 0.18 0.16 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.86 0.62 8233.0 0.8529630742831791 21.67371270518444 18.71000099182129 1.55 1.55 ? 6F4B True 0.0199999999999999 False True 6F4B_GSH_C 6f4b 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.55 6f4b__1__1.A_1.B__1.C 6f4b 1 artifact 29 14 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C A 2 6f4b__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -0.8391499999999998;-13.069250000000002;28.42875 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 29 14 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.G A 4 1.A_56_52;1.A_55_51;1.A_54_50;1.A_81_77;1.A_20_16;1.A_82_78;1.A_80_76;1.A_17_13;1.B_118_114 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_47_43;1.A_51_47;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_120_116;1.A_124_120;1.A_168_164;1.A_233_229;1.B_113_109;1.B_117_113;1.B_118_114 15.0 2.98 12.0 2.39 15.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '348'] ['102.94', '35.96'] ['17.11', '13.90'] ['0.05', '0.00'] ['2.56', '4.60'] ['170.09', '130.22'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'CB2,SG2'] ['10000', '1901', '10000', '1637', '136'] ['1.23', '1.34', '1.23', '1.33', '1.81'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.01', '0.00', '0.02'] ['-5.25', '3.08', '-5.59', '4.37', '-3.02'] ['1.12', '1.40', '1.12', '1.43', '1.75'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2'] ['29', '34', '85', '34'] ['113.84', '111.28', '109.76', '114.19'] ['2.33', '1.43', '2.06', '1.12'] ['2.60', '4.77', '1.25', '3.12'] ['-2.88', '-5.02', '2.70', '-5.53'] ['107.13', '104.12', '115.33', '107.97'] ['SG2', 'HSG'] ['2.40', '1.53'] ['0.44', '0.55'] ['7', '2'] Pass GSH -2009894 194 6F4B__C__GSH__B 0.966 0.076 18.51 1.0 40.0 1.0 A 301.0 C 2.0 . B False 0.066;0.087;0.072;0.082;0.062;0.053;0.063;0.061;0.052;0.062;0.072;0.079;0.067;0.074;0.064;0.1;0.063;0.06;0.064;0.073;0.096;0.074;0.076;0.062;0.069;0.062;0.07;0.074;0.072;0.058;0.068;0.087;0.075;0.071;0.084;0.06;0.069;0.057;0.066;0.073;0.061;0.067;0.065;0.067;0.062 -0.449;0.079;-0.252;0.022;-0.522;-0.733;-0.542;-0.522;-0.732;-0.777;-0.42;-0.21;-0.536;-0.456;-0.75;-0.119;-0.574;-0.676;-0.544;-0.479;-0.405;-0.774;-0.392;-0.534;-0.326;-0.498;-0.741;-0.281;-0.509;-0.596;-0.467;-0.057;-0.664;-0.41;-0.396;-0.676;-0.39;-0.871;-0.446;-0.359;-0.522;-0.66;-0.819;-0.487;-0.572 0.985;0.985;0.967;0.956;0.986;0.985;0.984;0.991;0.99;0.976;0.984;0.966;0.966;0.979;0.976;0.936;0.985;0.973;0.98;0.975;0.964;0.979;0.984;0.986;0.986;0.992;0.988;0.99;0.986;0.988;0.992;0.984;0.977;0.974;0.963;0.973;0.973;0.97;0.955;0.971;0.981;0.989;0.987;0.979;0.976 1.0;0.6978571428571427;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 11.16;11.64;12.62;12.43;13.99;12.26;13.51;14.92;13.51;12.51;14.61;15.67;13.39;13.96;16.79;16.79;16.22;17.91;16.21;15.01;18.8;12.58;12.59;13.54;13.43;17.14;16.97;19.37;15.09;15.11;20.57;20.36;23.24;23.24;23.24;14.3;15.25;17.69;16.15;17.37;17.15;18.29;20.85;20.85;20.85;14.94;15.81;18.75;16.97;17.13;16.67;23.56;23.17;25.58;29.36;22.33;17.93;18.97;20.56;20.56;28.28;27.8;30.69;35.23;26.79;15.32;13.4;12.54;13.82;14.23;17.0;18.38;16.08;17.07;17.07;20.41;11.99;10.63;9.77;9.8;11.36;16.17;16.22;12.76;13.63;13.63;19.41;19.41;19.46;19.46;11.52;12.03;9.75;12.32;11.87;11.77;14.07;15.23;16.24;16.01;16.86;25.45;13.83;14.44;14.24;14.24;16.88;18.28;19.48;19.22;30.54;9.48;11.69;12.03;10.65;13.56;11.38;14.02;16.28;16.28;16.28;10.84;10.49;11.88;12.01;11.24;11.87;12.27;13.06;11.85;11.79;13.0;12.58;13.49;13.49;15.67;14.22;14.15;10.45;11.6;10.47;10.86;10.67;10.34;9.78;12.46;11.48;11.82;11.53;12.54;13.92;12.81;12.81;12.41;12.41;11.73;11.73;14.95;14.18;14.18;13.84;13.84;10.24;8.99;11.23;12.43;10.45;11.93;12.53;12.29;10.79;12.54;14.31;14.31;14.31;15.04;15.04;15.04;14.01;14.43;16.24;15.47;14.25;18.19;14.7;16.81;17.31;17.1;21.83;21.83;21.83;17.64;17.64;17.64;17.8;20.17;19.69;20.33;20.27;24.23;26.24;29.11;21.36;24.2;24.32;24.32;14.05;15.54;16.74;19.37;17.54;17.8;18.91;21.19;16.85;18.65;21.05;21.36;21.36;22.69;22.69;22.69;25.43;25.43;25.43;16.94;16.01;25.7;25.69;21.76;17.22;18.15;20.65;20.33;19.21;26.12;26.12;20.66;21.78;21.78;21.78;24.78;24.78;24.78;21.68;24.15;29.61;32.17;21.51;26.55;30.43;27.51;26.2;28.26;34.66;26.02;28.98;25.81;25.81;31.86;31.86;36.51;36.51;33.02;33.91;33.91;41.59;41.59;20.83;20.49;21.75;23.54;20.91;20.43;22.92;21.2;25.0;24.59;25.1;25.1;24.51;24.51;25.44;25.44;25.44;17.79;17.18;15.55;16.36;14.94;15.03;16.47;13.67;16.82;14.46;15.99;21.35;20.61;17.92;17.92;19.76;16.41;20.18;17.36;19.19;14.91;17.53;12.81;14.71;14.94;17.31;15.04;13.89;17.89;21.04;17.92;17.92;16.67;16.67;16.7;15.63;18.3;17.41;15.81;23.03;27.4;31.95;20.04;18.75;18.97;18.97;27.64;32.89;32.89;32.89;38.34;38.34;38.34;16.06;14.36;13.13;17.06;18.36;23.36;27.85;41.31;61.79;19.28;17.23;22.03;22.03;28.03;28.03;33.42;33.42;49.57;49.57;74.14;74.14;74.14;14.12;12.44;11.35;11.46;15.66;20.03;21.19;23.52;27.4;16.95;14.93;18.79;18.79;24.03;24.03;25.43;25.43;28.23;28.23;32.88;32.88;32.88;11.68;10.14;13.35;14.97;14.26;14.88;22.16;18.88;14.01;12.17;17.12;17.85;17.85;26.6;26.6;26.6;22.65;22.65;22.65;11.46;12.35;13.64;12.78;12.64;12.07;10.7;14.81;15.17;15.17;14.48;14.48;12.84;12.84;11.79;12.08;12.46;12.64;15.33;14.14;14.5;18.4;18.4;18.4;12.36;11.84;9.48;11.26;15.29;14.83;14.2;18.35;18.35;18.35;9.36;9.43;10.81;11.24;10.08;12.02;12.64;13.45;11.99;11.23;11.32;12.09;12.09;14.43;14.43;9.61;9.62;11.32;10.71;11.7;10.71;11.54;11.55;14.03;14.03;12.85;10.07;10.01;10.03;11.8;10.16;11.91;14.43;12.44;12.09;12.01;12.2;12.2;14.29;17.32;17.32;17.32;14.92;14.92;14.92;10.72;10.19;12.0;12.01;13.09;12.87;12.23;15.71;15.71;15.71;11.0;9.66;10.94;11.2;10.73;11.11;12.42;14.0;13.2;11.59;12.88;12.88;13.33;13.33;16.8;16.8;16.8;12.39;11.89;13.2;12.45;11.06;18.65;15.15;18.51;14.87;14.26;13.27;13.27;22.38;18.19;18.19;18.19;22.21;22.21;22.21;9.56;10.97;12.02;11.63;14.11;29.96;18.92;19.11;16.46;11.47;13.16;16.93;16.93;35.95;35.95;10.04;11.57;12.66;14.39;12.94;20.69;15.33;31.97;12.05;13.89;15.53;15.53;38.36;38.36;14.08;14.44;16.7;18.3;16.42;18.8;25.24;31.45;35.61;36.79;49.46;16.9;17.33;19.71;19.71;22.56;22.56;30.29;30.29;37.74;44.14;44.14;59.35;59.35;17.13;16.03;16.23;18.08;18.31;17.83;25.27;23.85;25.0;24.03;21.22;20.56;19.23;21.97;21.97;30.32;28.62;30.01;28.84;25.46;10.74;11.43;13.06;14.01;11.95;11.78;11.92;13.98;12.49;14.79;13.63;12.89;13.72;14.34;14.34;14.31;16.77;14.99;17.75;16.36;15.12;15.8;17.56;19.56;15.75;15.83;16.62;18.14;18.96;18.89;18.99;18.99;18.99;19.94;19.94;19.94;18.82;18.72;22.72;23.06;19.64;22.42;22.26;22.47;23.57;23.57;26.9;26.9;26.71;26.71;20.62;20.18;16.94;17.46;27.07;34.24;46.15;44.51;24.74;24.22;32.49;32.49;41.08;41.08;53.42;53.42;53.42;10.08;10.14;9.62;11.64;12.56;12.09;12.17;15.08;15.08;15.08;9.09;8.65;10.79;10.16;10.16;10.87;14.04;13.7;10.91;10.39;12.19;12.19;13.04;16.85;16.85;16.85;16.43;16.43;16.43;9.72;10.1;11.23;10.48;12.7;13.54;16.66;14.01;17.02;11.67;12.12;15.24;15.24;16.24;16.24;9.7;10.26;12.12;14.05;9.99;13.63;19.97;12.18;11.64;12.31;11.99;11.99;14.62;14.62;10.23;8.99;14.57;14.58;9.9;11.07;14.06;11.5;11.88;13.54;12.39;14.94;12.28;10.79;11.89;11.89;16.87;13.79;14.26;16.25;17.93 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;8;8;9;6;9;10;9;13 12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;7;7;8;5;8;9;8;12 12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;7;7;8;5;8;9;8;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F4B_A:TYR.10-.;6F4B_A:THR.11-B;6F4B_A:ALA.12-.;6F4B_A:PHE.14-.;6F4B_A:SER.15-.;6F4B_A:PRO.16-.;6F4B_A:TYR.17-.;6F4B_A:ALA.18-.;6F4B_A:HIS.19-.;6F4B_A:ARG.20-.;6F4B_A:VAL.21-.;6F4B_A:VAL.37-.;6F4B_A:ASP.38-.;6F4B_A:ILE.39-.;6F4B_A:LEU.40-.;6F4B_A:ARG.41-.;6F4B_A:MET.43-.;6F4B_A:PHE.47-.;6F4B_A:ASN.51-.;6F4B_A:LEU.53-.;6F4B_A:LYS.54-.;6F4B_A:LYS.55-.;6F4B_A:ILE.56-.;6F4B_A:PRO.57-.;6F4B_A:ALA.58-.;6F4B_A:ALA.79-.;6F4B_A:GLU.80-.;6F4B_A:SER.81-.;6F4B_A:LEU.82-.;6F4B_A:ALA.83-.;6F4B_A:MET.84-.;6F4B_A:LEU.85-.;6F4B_A:GLU.116-.;6F4B_A:ASN.120-.;6F4B_A:ARG.124-.;6F4B_A:PHE.128-.;6F4B_A:PHE.168-.;6F4B_A:VAL.233-.;6F4B_A:PRO.234-.;6F4B_A:MET.235-.;6F4B_B:ALA.113-.;6F4B_B:LEU.114-.;6F4B_B:GLU.116-.;6F4B_B:ASN.117-.;6F4B_B:TYR.118-. 9.0 0.0 1.0 0.0 0.0 False False C . 2.0 35.0 20.0 35.0 False 13.01;11.55;11.49;10.67;11.22;14.37;14.12;16.54;17.81;14.87;16.52;18.02;17.2;19.71;23.88;18.15;19.54;32.53;31.55;39.35;15.62;15.62;13.86;17.24;17.24;16.94;16.94;17.85;19.83;23.65;23.65;28.66;21.78;23.45;23.45 13.029999732971191;11.610000610351562;11.520000457763672;10.660000801086426;11.210000038146973;14.399999618530273;14.220000267028809;16.579999923706055;17.760000228881836;14.640000343322754;16.5;18.0;17.130001068115234;17.869998931884766;21.849998474121094;18.190000534057617;19.559999465942383;32.400001525878906;31.479999542236328;39.209999084472656;15.630000114440918;15.630000114440918;13.929999351501465;17.280000686645508;17.280000686645508;17.059999465942383;17.059999465942383;17.56999969482422;19.799999237060547;21.440000534057617;21.440000534057617;26.220001220703125;21.81999969482422;23.479999542236328;23.479999542236328 14.239999771118164;14.190000057220459;14.069999694824219;13.884999752044678;14.049999713897705;14.479999542236328;15.229999542236328;16.670000076293945;17.0649995803833;17.0649995803833;17.96500015258789;18.280000686645508;18.149999618530273;17.55500030517578;18.899999618530273;19.679999351501465;21.190000534057617;20.329999923706055;19.914999961853027;21.399999618530273;14.434999465942383;14.110000610351562;14.479999542236328;15.154999732971191;14.550000190734863;14.904999732971191;14.954999446868896;16.94999885559082;18.790000915527344;17.130001068115234;17.280000686645508;19.940000534057617;20.854999542236328;21.35999870300293;20.329999923706055 False 35.0 20.0 0.0 0.4309613704681396 2.310717821121216 1.55 0.18 0.16 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.86 0.62 8233.0 0.8529630742831791 21.67371270518444 18.71000099182129 1.55 1.55 ? 6F4B True 0.0199999999999999 False True 6F4B_GSH_C 6f4b 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.55 6f4b__1__1.A_1.B__1.C 6f4b 1 artifact 29 14 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.C A 2 6f4b__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -0.8391499999999998;-13.069250000000002;28.42875 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 29 14 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_17_type:hydrophobic_contacts;1.A_17_type:hydrophobic_contacts;1.A_80_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_55_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.A_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_118_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.G A 4 1.A_56_52;1.A_55_51;1.A_54_50;1.A_81_77;1.A_20_16;1.A_82_78;1.A_80_76;1.A_17_13;1.B_118_114 1.A_12_8;1.A_14_10;1.A_15_11;1.A_16_12;1.A_17_13;1.A_18_14;1.A_20_16;1.A_39_35;1.A_40_36;1.A_47_43;1.A_51_47;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_57_53;1.A_79_75;1.A_80_76;1.A_81_77;1.A_82_78;1.A_84_80;1.A_116_112;1.A_120_116;1.A_124_120;1.A_168_164;1.A_233_229;1.B_113_109;1.B_117_113;1.B_118_114 15.0 2.8 12.0 1.26 15.0 ['C3,CA3,N3,C2'] ['348'] ['36.03'] ['13.90'] ['0.14'] ['4.60'] ['130.36'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-5.08', '3.52', '-5.50', '4.23'] ['1.12', '1.41', '1.12', '1.42'] ['CG1,CB1,CA1'] ['29'] ['113.84'] ['2.33'] ['2.40'] ['-2.79'] ['107.34'] Pass GSH -2009895 195 6F4B__E__GSH__A 0.967 0.07 18.64 1.0 40.0 1.0 B 301.0 E 2.0 . A True 0.064;0.068;0.064;0.075;0.064;0.059;0.058;0.064;0.066;0.113;0.079;0.058;0.063;0.063;0.054;0.091;0.086;0.056;0.085;0.057;0.075;0.152;0.07;0.059;0.061;0.073;0.071;0.07;0.065;0.049;0.065;0.077;0.071;0.077;0.071;0.065;0.073;0.072;0.065;0.059;0.127;0.077;0.068;0.062;0.052;0.058;0.067;0.095 -0.469;-0.35;-0.75;-0.664;-0.544;-0.665;-0.695;-0.469;-0.4;1.006;-0.181;-0.623;-0.542;-0.473;-0.692;-0.275;0.0;-0.901;-0.219;-0.994;-0.419;0.78;-0.424;-0.708;-0.602;-0.479;-0.824;-0.841;-0.741;-0.821;-0.424;-0.13;-0.726;-0.221;-0.539;-0.424;-0.359;-0.509;-0.819;-0.64;0.348;-0.137;-0.422;-0.777;-0.88;-0.841;-0.424;0.114 0.988;0.991;0.991;0.977;0.983;0.984;0.986;0.992;0.989;0.937;0.932;0.984;0.988;0.993;0.988;0.952;0.982;0.985;0.96;0.969;0.955;0.911;0.989;0.976;0.985;0.979;0.974;0.975;0.974;0.986;0.974;0.981;0.991;0.987;0.98;0.981;0.993;0.986;0.987;0.99;0.954;0.955;0.988;0.986;0.981;0.979;0.97;0.905 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6542857142857146;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.88;10.31;10.79;10.68;11.18;11.73;11.75;13.06;12.37;13.41;14.08;14.1;14.1;14.1;9.97;10.5;9.59;11.37;11.15;11.96;12.6;13.38;13.38;13.38;10.62;10.18;11.11;11.27;11.22;13.27;16.27;13.98;12.74;12.21;13.46;13.46;15.92;19.52;19.52;19.52;16.77;16.77;16.77;9.56;10.97;12.02;11.63;14.11;29.96;18.92;19.11;16.46;11.47;13.16;16.93;16.93;35.95;35.95;9.91;9.06;10.79;13.14;12.86;14.76;22.17;12.66;11.9;10.88;15.44;15.44;15.19;15.19;10.41;10.84;14.51;16.99;12.1;11.61;14.29;11.39;16.02;14.38;14.58;13.85;12.49;13.01;14.52;14.52;17.15;13.67;19.23;17.25;16.62;11.53;11.04;12.51;12.52;12.91;11.88;12.72;12.95;14.03;12.77;13.68;15.52;13.84;13.24;15.49;15.49;15.26;15.54;16.84;15.33;18.63;11.74;11.49;11.96;13.53;16.11;14.11;14.21;14.09;13.79;19.34;16.94;17.05;17.05;17.05;11.89;13.81;16.92;15.1;17.01;14.26;16.57;20.41;20.41;20.41;18.89;19.96;21.49;21.28;21.88;21.53;31.99;26.51;33.26;37.27;24.72;22.67;23.95;26.26;26.26;38.39;31.81;39.91;44.72;29.67;16.97;17.64;14.06;14.38;19.8;20.13;20.36;21.17;23.76;23.76;24.16;11.27;10.19;12.03;9.99;11.49;13.8;13.71;12.23;13.79;13.79;16.56;16.56;16.45;16.45;12.15;11.99;10.34;10.94;12.19;10.06;12.61;13.23;12.85;14.92;15.3;19.62;14.58;14.38;14.63;14.63;15.13;15.88;15.43;17.91;23.54;11.62;12.33;11.51;11.29;14.75;13.94;14.8;17.7;17.7;17.7;11.32;9.66;11.12;10.55;10.61;10.92;11.88;11.48;12.12;11.28;13.58;11.59;12.73;12.73;13.77;14.54;13.53;9.82;10.66;10.12;10.22;9.16;8.8;10.34;10.66;9.1;10.04;10.22;11.79;12.79;10.99;10.99;10.56;10.56;12.41;12.41;12.79;12.05;12.05;12.26;12.26;9.98;10.05;10.24;12.0;10.78;10.29;10.88;11.97;12.06;12.93;12.34;12.34;12.34;13.05;13.05;13.05;14.46;15.57;14.78;14.7;13.48;16.52;16.82;17.36;18.68;16.17;19.83;19.83;19.83;20.18;20.18;20.18;17.5;16.03;20.7;21.39;21.39;28.75;22.3;26.16;21.0;19.24;25.66;25.66;14.93;14.47;15.04;17.93;16.07;14.96;18.93;17.59;17.91;17.36;19.29;17.95;17.95;22.71;22.71;22.71;21.11;21.11;21.11;16.91;18.21;20.92;28.03;18.23;18.01;20.04;18.22;20.3;21.86;21.88;21.88;21.61;24.05;24.05;24.05;21.87;21.87;21.87;19.91;22.79;26.68;26.9;21.9;25.65;32.63;31.24;32.61;33.01;46.6;23.89;27.34;26.28;26.28;30.78;30.78;39.15;39.15;37.49;39.61;39.61;55.92;55.92;20.3;19.6;21.25;23.57;19.61;20.32;22.34;25.8;24.36;23.52;23.53;23.53;24.38;24.38;30.96;30.96;30.96;16.95;16.14;15.43;13.5;13.57;12.07;12.29;15.8;15.72;15.85;16.28;20.34;19.37;16.29;16.29;14.75;18.96;18.86;19.02;19.54;12.49;13.48;13.57;15.2;13.79;15.06;14.8;15.08;14.99;16.18;16.55;16.55;18.09;18.09;15.5;16.33;16.26;15.56;16.78;21.56;26.51;32.49;18.6;19.59;20.14;20.14;25.88;31.81;31.81;31.81;38.99;38.99;38.99;14.92;13.89;14.16;16.03;17.98;20.95;22.41;33.39;37.58;17.9;16.67;21.58;21.58;25.14;25.14;26.89;26.89;40.07;40.07;45.09;45.09;45.09;14.45;13.0;11.34;12.74;15.38;15.57;22.02;22.39;28.31;17.34;15.6;18.46;18.46;18.69;18.69;26.42;26.42;26.87;26.87;33.97;33.97;33.97;12.25;11.97;11.8;15.55;14.47;15.31;18.59;14.23;14.71;14.36;17.37;18.37;18.37;22.3;22.3;22.3;17.07;17.07;17.07;10.8;10.44;10.66;12.16;11.22;11.41;9.78;12.53;13.47;13.47;13.7;13.7;11.74;11.74;11.37;10.61;11.33;12.17;15.05;13.64;12.73;18.06;18.06;18.06;13.89;12.17;10.27;11.94;14.68;16.67;14.6;17.62;17.62;17.62;11.97;11.56;9.99;11.12;10.79;9.88;12.48;12.35;13.95;14.36;13.88;12.95;12.95;11.85;11.85;9.46;8.78;9.88;10.19;9.81;11.08;11.35;10.54;11.77;11.77;13.3;10.34;10.05;9.26;11.37;10.29;13.18;14.18;12.73;12.41;12.05;12.34;12.34;15.81;17.01;17.01;17.01;15.28;15.28;15.28;10.2;12.22;9.42;11.73;11.57;12.24;14.66;13.89;13.89;13.89;10.4;11.31;11.9;12.03;10.96;10.93;12.1;12.36;12.48;13.57;13.16;13.16;13.12;13.12;14.84;14.84;14.84;10.38;11.96;10.88;11.0;12.38;14.34;11.59;19.86;12.45;14.35;14.85;14.85;17.21;13.9;13.9;13.9;23.83;23.83;23.83;9.72;10.1;11.23;10.48;12.7;13.54;16.66;14.01;17.02;11.67;12.12;15.24;15.24;16.24;16.24;9.21;10.12;10.08;11.44;9.86;15.06;13.22;15.42;11.05;12.15;11.83;11.83;18.5;18.5;13.02;15.35;13.86;18.01;15.86;34.52;41.34;55.65;45.64;30.27;38.94;15.63;18.42;19.03;19.03;41.43;41.43;49.61;49.61;66.78;36.33;36.33;46.73;46.73;15.55;15.06;19.76;23.76;18.6;20.21;31.67;31.0;37.1;37.68;36.91;18.66;18.08;22.31;22.31;38.0;37.2;44.52;45.21;44.29;9.44;10.84;11.31;12.43;13.26;11.22;11.92;12.33;14.93;12.21;12.31;11.33;13.01;15.91;15.91;14.3;14.8;17.91;14.65;14.78;11.85;11.54;14.08;13.23;12.97;11.9;12.54;13.86;12.41;11.75;15.01;14.22;13.85;15.56;15.56;14.28;14.28;15.05;15.05;16.63;14.1;14.1;18.01;18.01;15.27;13.7;14.0;16.99;13.92;16.79;13.82;15.38;14.89;15.77;15.26;19.14;18.32;16.43;16.71;16.71;16.58;18.45;17.86;18.92;22.97;18.52;19.42;21.98;19.73;17.86;20.2;21.2;22.22;23.3;21.43;24.24;24.24;24.24;25.44;25.44;25.44;21.11;26.53;23.26;32.03;25.22;26.7;24.74;31.83;30.27;30.27;32.05;32.05;29.69;29.69;24.5;32.61;36.9;41.19;37.46;41.57;58.72;49.47;29.4;39.13;44.95;44.95;49.89;49.89;59.36;59.36;59.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;12;13;8;8;9 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F4B_A:THR.110-.;6F4B_A:ALA.113-.;6F4B_A:LEU.114-.;6F4B_A:GLU.116-.;6F4B_A:ASN.117-.;6F4B_A:TYR.118-.;6F4B_B:TYR.10-.;6F4B_B:THR.11-A;6F4B_B:ALA.12-.;6F4B_B:PHE.14-.;6F4B_B:SER.15-.;6F4B_B:PRO.16-.;6F4B_B:TYR.17-.;6F4B_B:ALA.18-.;6F4B_B:HIS.19-.;6F4B_B:ARG.20-.;6F4B_B:VAL.21-.;6F4B_B:VAL.37-.;6F4B_B:ASP.38-.;6F4B_B:ILE.39-.;6F4B_B:LEU.40-.;6F4B_B:ARG.41-.;6F4B_B:MET.43-.;6F4B_B:PHE.47-.;6F4B_B:ASN.51-.;6F4B_B:LEU.53-.;6F4B_B:LYS.54-.;6F4B_B:LYS.55-.;6F4B_B:ILE.56-.;6F4B_B:PRO.57-.;6F4B_B:ALA.58-.;6F4B_B:ALA.79-.;6F4B_B:GLU.80-.;6F4B_B:SER.81-.;6F4B_B:LEU.82-.;6F4B_B:ALA.83-.;6F4B_B:MET.84-.;6F4B_B:LEU.85-.;6F4B_B:GLU.116-.;6F4B_B:ASN.120-.;6F4B_B:ARG.124-.;6F4B_B:PHE.128-.;6F4B_B:PHE.168-.;6F4B_B:ARG.171-.;6F4B_B:TYR.175-.;6F4B_B:VAL.233-.;6F4B_B:PRO.234-.;6F4B_B:MET.235-. 11.0 0.0 1.0 0.0 0.0 False False E . 2.0 35.0 20.0 35.0 False 14.13;11.01;13.67;10.88;11.1;13.48;12.1;16.31;18.32;16.14;17.83;16.69;17.55;19.0;29.53;18.67;20.89;32.5;35.1;32.44;16.95;16.95;13.21;16.18;16.18;14.52;14.52;19.37;21.4;22.8;22.8;35.43;22.4;25.06;25.06 14.130000114440918;11.010000228881836;13.670000076293945;10.880000114440918;11.100000381469727;13.479999542236328;12.100000381469727;16.309999465942383;18.31999969482422;16.14000129699707;17.829999923706055;16.690000534057617;17.549999237060547;19.0;29.530000686645508;18.670000076293945;20.889999389648438;32.5;35.099998474121094;32.44000244140625;16.94999885559082;16.94999885559082;13.210000038146973;16.18000030517578;16.18000030517578;14.520000457763672;14.520000457763672;19.369998931884766;21.399999618530273;22.799999237060547;22.799999237060547;35.43000030517578;22.399999618530273;25.059999465942383;25.059999465942383 13.964999675750732;14.360000610351562;13.509999752044678;13.479999542236328;13.180000305175781;14.735000133514404;15.190000534057617;16.18000030517578;16.94999885559082;16.94999885559082;18.050000190734863;18.1850004196167;17.994999885559082;17.979999542236328;17.94999885559082;19.0;19.020000457763672;19.23000144958496;20.22000026702881;18.670000076293945;13.865000247955322;13.699999809265137;14.520000457763672;15.190000534057617;14.605000019073486;14.730000019073486;14.920000076293945;16.690000534057617;18.324999809265137;17.549999237060547;18.690000534057617;19.369998931884766;19.710000038146973;18.979999542236328;20.299999237060547 False 35.0 20.0 0.0 0.4540319442749023 2.310717821121216 1.55 0.18 0.16 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.86 0.62 8233.0 0.8529630742831791 21.67371270518444 18.71000099182129 1.55 1.55 ? 6F4B True 0.0199999999999999 False True 6F4B_GSH_E 6f4b 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.55 6f4b__1__1.A_1.B__1.E 6f4b 1 artifact 32 14 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.E B 2 6f4b__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -11.584000000000001;1.4824999999999997;11.95555 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 32 14 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_55_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.H B 4 1.B_17_13;1.B_116_112;1.B_82_78;1.B_20_16;1.B_80_76;1.B_55_51;1.B_81_77;1.B_56_52;1.A_117_113 1.A_113_109;1.A_114_110;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_47_43;1.B_51_47;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_83_79;1.B_84_80;1.B_116_112;1.B_120_116;1.B_128_124;1.B_168_164;1.B_233_229;1.B_235_231 15.0 2.96 12.0 1.45 15.0 ['C3,CA3,N3,C2'] ['348'] ['37.47'] ['14.30'] ['0.63'] ['3.45'] ['133.54'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3', 'CA3,N3'] ['10000', '1901', '10000', '1637', '4520'] ['1.23', '1.34', '1.23', '1.33', '1.46'] ['0.02', '0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00', '0.00'] ['-4.97', '3.66', '-6.18', '4.30', '-2.01'] ['1.13', '1.41', '1.11', '1.43', '1.42'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.65'] ['-4.23'] ['109.44'] Pass GSH -2009896 196 6F4B__E__GSH__B 0.967 0.07 18.64 1.0 40.0 1.0 B 301.0 E 2.0 . B False 0.064;0.068;0.064;0.075;0.064;0.059;0.058;0.064;0.066;0.113;0.079;0.058;0.063;0.063;0.054;0.091;0.086;0.056;0.085;0.057;0.075;0.152;0.07;0.059;0.061;0.073;0.071;0.07;0.065;0.049;0.065;0.077;0.071;0.077;0.071;0.065;0.073;0.072;0.065;0.059;0.127;0.077;0.068;0.062;0.052;0.058;0.067;0.095 -0.469;-0.35;-0.75;-0.664;-0.544;-0.665;-0.695;-0.469;-0.4;1.006;-0.181;-0.623;-0.542;-0.473;-0.692;-0.275;0.0;-0.901;-0.219;-0.994;-0.419;0.78;-0.424;-0.708;-0.602;-0.479;-0.824;-0.841;-0.741;-0.821;-0.424;-0.13;-0.726;-0.221;-0.539;-0.424;-0.359;-0.509;-0.819;-0.64;0.348;-0.137;-0.422;-0.777;-0.88;-0.841;-0.424;0.114 0.988;0.991;0.991;0.977;0.983;0.984;0.986;0.992;0.989;0.937;0.932;0.984;0.988;0.993;0.988;0.952;0.982;0.985;0.96;0.969;0.955;0.911;0.989;0.976;0.985;0.979;0.974;0.975;0.974;0.986;0.974;0.981;0.991;0.987;0.98;0.981;0.993;0.986;0.987;0.99;0.954;0.955;0.988;0.986;0.981;0.979;0.97;0.905 1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5600000000000002;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.88;10.31;10.79;10.68;11.18;11.73;11.75;13.06;12.37;13.41;14.08;14.1;14.1;14.1;9.97;10.5;9.59;11.37;11.15;11.96;12.6;13.38;13.38;13.38;10.62;10.18;11.11;11.27;11.22;13.27;16.27;13.98;12.74;12.21;13.46;13.46;15.92;19.52;19.52;19.52;16.77;16.77;16.77;9.56;10.97;12.02;11.63;14.11;29.96;18.92;19.11;16.46;11.47;13.16;16.93;16.93;35.95;35.95;9.91;9.06;10.79;13.14;12.86;14.76;22.17;12.66;11.9;10.88;15.44;15.44;15.19;15.19;10.41;10.84;14.51;16.99;12.1;11.61;14.29;11.39;16.02;14.38;14.58;13.85;12.49;13.01;14.52;14.52;17.15;13.67;19.23;17.25;16.62;11.53;11.04;12.51;12.52;12.91;11.88;12.72;12.95;14.03;12.77;13.68;15.52;13.84;13.24;15.49;15.49;15.26;15.54;16.84;15.33;18.63;11.74;11.58;11.96;13.53;13.58;11.6;18.64;14.09;13.9;16.3;13.91;22.37;22.37;22.37;11.89;13.81;16.92;15.1;17.01;14.26;16.57;20.41;20.41;20.41;18.89;19.96;21.49;21.28;21.88;21.53;31.99;26.51;33.26;37.27;24.72;22.67;23.95;26.26;26.26;38.39;31.81;39.91;44.72;29.67;16.97;17.64;14.06;14.38;19.8;20.13;20.36;21.17;23.76;23.76;24.16;11.27;10.19;12.03;9.99;11.49;13.8;13.71;12.23;13.79;13.79;16.56;16.56;16.45;16.45;12.15;11.99;10.34;10.94;12.19;10.06;12.61;13.23;12.85;14.92;15.3;19.62;14.58;14.38;14.63;14.63;15.13;15.88;15.43;17.91;23.54;11.62;12.33;11.51;11.29;14.75;13.94;14.8;17.7;17.7;17.7;11.32;9.66;11.12;10.55;10.61;10.92;11.88;11.48;12.12;11.28;13.58;11.59;12.73;12.73;13.77;14.54;13.53;9.82;10.66;10.12;10.22;9.16;8.8;10.34;10.66;9.1;10.04;10.22;11.79;12.79;10.99;10.99;10.56;10.56;12.41;12.41;12.79;12.05;12.05;12.26;12.26;9.98;10.05;10.24;12.0;10.78;10.29;10.88;11.97;12.06;12.93;12.34;12.34;12.34;13.05;13.05;13.05;14.46;15.57;14.78;14.7;13.48;16.52;16.82;17.36;18.68;16.17;19.83;19.83;19.83;20.18;20.18;20.18;17.5;16.03;20.7;21.39;21.39;28.75;22.3;26.16;21.0;19.24;25.66;25.66;14.93;14.47;15.04;17.93;16.07;14.96;18.93;17.59;17.91;17.36;19.29;17.95;17.95;22.71;22.71;22.71;21.11;21.11;21.11;16.91;18.21;20.92;28.03;18.23;18.01;20.04;18.22;20.3;21.86;21.88;21.88;21.61;24.05;24.05;24.05;21.87;21.87;21.87;19.91;22.79;26.68;26.9;21.9;25.65;32.63;31.24;32.61;33.01;46.6;23.89;27.34;26.28;26.28;30.78;30.78;39.15;39.15;37.49;39.61;39.61;55.92;55.92;20.3;19.6;21.25;23.57;19.61;20.32;22.34;25.8;24.36;23.52;23.53;23.53;24.38;24.38;30.96;30.96;30.96;16.95;16.14;15.43;13.5;13.57;12.07;12.29;15.8;15.72;15.85;16.28;20.34;19.37;16.29;16.29;14.75;18.96;18.86;19.02;19.54;12.49;13.48;13.57;15.2;13.79;15.06;14.8;15.08;14.99;16.18;16.55;16.55;18.09;18.09;15.5;16.33;16.26;15.56;16.78;21.56;26.51;32.49;18.6;19.59;20.14;20.14;25.88;31.81;31.81;31.81;38.99;38.99;38.99;14.92;13.89;14.16;16.03;17.98;20.95;22.41;33.39;37.58;17.9;16.67;21.58;21.58;25.14;25.14;26.89;26.89;40.07;40.07;45.09;45.09;45.09;14.45;13.0;11.34;12.74;15.38;15.57;22.02;22.39;28.31;17.34;15.6;18.46;18.46;18.69;18.69;26.42;26.42;26.87;26.87;33.97;33.97;33.97;12.25;11.97;11.8;15.55;14.47;15.31;18.59;14.23;14.71;14.36;17.37;18.37;18.37;22.3;22.3;22.3;17.07;17.07;17.07;10.8;10.44;10.66;12.16;11.22;11.41;9.78;12.53;13.47;13.47;13.7;13.7;11.74;11.74;11.37;10.61;11.33;12.17;15.05;13.64;12.73;18.06;18.06;18.06;13.89;12.17;10.27;11.94;14.68;16.67;14.6;17.62;17.62;17.62;11.97;11.56;9.99;11.12;10.79;9.88;12.48;12.35;13.95;14.36;13.88;12.95;12.95;11.85;11.85;9.46;8.78;9.88;10.19;9.81;11.08;11.35;10.54;11.77;11.77;13.3;10.34;10.05;9.26;11.37;10.29;13.18;14.18;12.73;12.41;12.05;12.34;12.34;15.81;17.01;17.01;17.01;15.28;15.28;15.28;10.2;12.22;9.42;11.73;11.57;12.24;14.66;13.89;13.89;13.89;10.4;11.31;11.9;12.03;10.96;10.93;12.1;12.36;12.48;13.57;13.16;13.16;13.12;13.12;14.84;14.84;14.84;10.38;11.96;10.88;11.0;12.38;14.34;11.59;19.86;12.45;14.35;14.85;14.85;17.21;13.9;13.9;13.9;23.83;23.83;23.83;9.72;10.1;11.23;10.48;12.7;13.54;16.66;14.01;17.02;11.67;12.12;15.24;15.24;16.24;16.24;9.21;10.12;10.08;11.44;9.86;15.06;13.22;15.42;11.05;12.15;11.83;11.83;18.5;18.5;13.02;15.35;13.86;18.01;15.86;34.52;41.34;55.65;45.64;30.27;38.94;15.63;18.42;19.03;19.03;41.43;41.43;49.61;49.61;66.78;36.33;36.33;46.73;46.73;15.55;15.06;19.76;23.76;18.6;20.21;31.67;31.0;37.1;37.68;36.91;18.66;18.08;22.31;22.31;38.0;37.2;44.52;45.21;44.29;9.44;10.84;11.31;12.43;13.26;11.22;11.92;12.33;14.93;12.21;12.31;11.33;13.01;15.91;15.91;14.3;14.8;17.91;14.65;14.78;11.85;11.54;14.08;13.23;12.97;11.9;12.54;13.86;12.41;11.75;15.01;14.22;13.85;15.56;15.56;14.28;14.28;15.05;15.05;16.63;14.1;14.1;18.01;18.01;15.27;13.7;14.0;16.99;13.92;16.79;13.82;15.38;14.89;15.77;15.26;19.14;18.32;16.43;16.71;16.71;16.58;18.45;17.86;18.92;22.97;18.52;19.42;21.98;19.73;17.86;20.2;21.2;22.22;23.3;21.43;24.24;24.24;24.24;25.44;25.44;25.44;21.11;26.53;23.26;32.03;25.22;26.7;24.74;31.83;30.27;30.27;32.05;32.05;29.69;29.69;24.5;32.61;36.9;41.19;37.46;41.57;58.72;49.47;29.4;39.13;44.95;44.95;49.89;49.89;59.36;59.36;59.36 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 8;6;9;10;9;13;13;8;6;12;7;8;13;6;11;12;8;8;9;9;9;12;9;12;9;9;10;10;9;8;6;6;10;7;9;6;9;9;10;9;12;12;12;12;13;8;8;9 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8 7;5;8;9;8;12;12;7;5;11;6;7;12;5;10;11;7;7;8;8;8;11;8;11;8;8;9;9;8;7;5;5;9;6;8;5;8;8;9;8;11;11;11;11;12;7;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6F4B_A:THR.110-.;6F4B_A:ALA.113-.;6F4B_A:LEU.114-.;6F4B_A:GLU.116-.;6F4B_A:ASN.117-.;6F4B_A:TYR.118-.;6F4B_B:TYR.10-.;6F4B_B:THR.11-B;6F4B_B:ALA.12-.;6F4B_B:PHE.14-.;6F4B_B:SER.15-.;6F4B_B:PRO.16-.;6F4B_B:TYR.17-.;6F4B_B:ALA.18-.;6F4B_B:HIS.19-.;6F4B_B:ARG.20-.;6F4B_B:VAL.21-.;6F4B_B:VAL.37-.;6F4B_B:ASP.38-.;6F4B_B:ILE.39-.;6F4B_B:LEU.40-.;6F4B_B:ARG.41-.;6F4B_B:MET.43-.;6F4B_B:PHE.47-.;6F4B_B:ASN.51-.;6F4B_B:LEU.53-.;6F4B_B:LYS.54-.;6F4B_B:LYS.55-.;6F4B_B:ILE.56-.;6F4B_B:PRO.57-.;6F4B_B:ALA.58-.;6F4B_B:ALA.79-.;6F4B_B:GLU.80-.;6F4B_B:SER.81-.;6F4B_B:LEU.82-.;6F4B_B:ALA.83-.;6F4B_B:MET.84-.;6F4B_B:LEU.85-.;6F4B_B:GLU.116-.;6F4B_B:ASN.120-.;6F4B_B:ARG.124-.;6F4B_B:PHE.128-.;6F4B_B:PHE.168-.;6F4B_B:ARG.171-.;6F4B_B:TYR.175-.;6F4B_B:VAL.233-.;6F4B_B:PRO.234-.;6F4B_B:MET.235-. 11.0 0.0 1.0 0.0 0.0 False False E . 2.0 35.0 20.0 35.0 False 14.14;11.09;13.64;10.84;11.1;13.5;12.2;16.29;18.37;16.13;17.81;16.74;17.56;18.59;19.8;18.67;20.9;32.4;35.06;32.35;16.97;16.97;13.31;16.2;16.2;14.63;14.63;19.35;21.38;22.31;22.31;23.76;22.41;25.08;25.08 14.130000114440918;11.010000228881836;13.670000076293945;10.880000114440918;11.100000381469727;13.479999542236328;12.100000381469727;16.309999465942383;18.31999969482422;16.14000129699707;17.829999923706055;16.690000534057617;17.549999237060547;19.0;29.530000686645508;18.670000076293945;20.889999389648438;32.5;35.099998474121094;32.44000244140625;16.94999885559082;16.94999885559082;13.210000038146973;16.18000030517578;16.18000030517578;14.520000457763672;14.520000457763672;19.369998931884766;21.399999618530273;22.799999237060547;22.799999237060547;35.43000030517578;22.399999618530273;25.059999465942383;25.059999465942383 13.964999675750732;14.360000610351562;13.509999752044678;13.479999542236328;13.180000305175781;14.735000133514404;15.190000534057617;16.18000030517578;16.94999885559082;16.94999885559082;18.050000190734863;18.1850004196167;17.994999885559082;17.979999542236328;17.94999885559082;19.0;19.020000457763672;19.23000144958496;20.22000026702881;18.670000076293945;13.865000247955322;13.699999809265137;14.520000457763672;15.190000534057617;14.605000019073486;14.730000019073486;14.920000076293945;16.690000534057617;18.324999809265137;17.549999237060547;18.690000534057617;19.369998931884766;19.710000038146973;18.979999542236328;20.299999237060547 True 35.0 20.0 0.0 0.4471831321716308 2.310717821121216 1.55 0.18 0.16 1.29 0.21 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.86 0.62 8233.0 0.8529630742831791 21.67371270518444 18.71000099182129 1.55 1.55 ? 6F4B True 0.0199999999999999 False True 6F4B_GSH_E 6f4b 2017-11-29 dimeric X-RAY DIFFRACTION TRANSFERASE 1.55 6f4b__1__1.A_1.B__1.E 6f4b 1 artifact 32 14 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.E B 2 6f4b__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -11.584000000000001;1.4824999999999997;11.95555 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 32 14 1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_80_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_80_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_81_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_81_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_20_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_17_type:hydrophobic_contacts;1.B_17_type:hydrophobic_contacts;1.B_116_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_55_type:water_bridges__donortype:N3+__acceptortype:O2__protisdon:True;1.B_55_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_82_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_117_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.A;1.B A;B 1;1 246;246 Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145;Pfam__PF13409,Pfam__PF13410,UniProt__A0A384E145 1.H B 4 1.B_17_13;1.B_116_112;1.B_82_78;1.B_20_16;1.B_80_76;1.B_55_51;1.B_81_77;1.B_56_52;1.A_117_113 1.A_113_109;1.A_114_110;1.A_117_113;1.A_118_114;1.B_12_8;1.B_14_10;1.B_15_11;1.B_16_12;1.B_17_13;1.B_18_14;1.B_20_16;1.B_39_35;1.B_40_36;1.B_47_43;1.B_51_47;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_57_53;1.B_79_75;1.B_80_76;1.B_81_77;1.B_82_78;1.B_83_79;1.B_84_80;1.B_116_112;1.B_120_116;1.B_128_124;1.B_168_164;1.B_233_229;1.B_235_231 15.0 3.05 12.0 1.58 15.0 ['N2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['117', '348'] ['107.95', '37.42'] ['18.57', '14.28'] ['2.59', '0.53'] ['2.56', '3.45'] ['-175.35', '133.44'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.01', '0.00', '0.00', '0.00'] ['-5.08', '3.32', '-6.20', '4.39'] ['1.12', '1.41', '1.11', '1.43'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['3.06', '0.13'] ['-3.83', '-2.65'] ['105.83', '111.22'] ['SG2', 'HSG'] ['2.33', '1.46'] ['0.50', '0.61'] ['3', '1'] Pass GSH -2011109 26 5J3R__C__GSH 0.979 0.132 43.61 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.102;0.059;0.103;0.122;0.088;0.108;0.101;0.073;0.246;0.101;0.082;0.09;0.093;0.115;0.111;0.148;0.178;0.077;0.077;0.112;0.116;0.147;0.126;0.152;0.051 -1.196;-1.451;-0.738;-0.541;-0.97;-0.745;-1.091;-1.063;0.712;-1.02;-1.345;-0.813;-0.958;-0.752;-0.578;-0.176;0.165;-1.004;-1.004;-0.705;-0.903;-0.518;-0.667;-0.576;nan 0.974;0.98;0.989;0.954;0.986;0.987;0.984;0.989;0.856;0.967;0.974;0.99;0.985;0.964;0.986;0.977;0.986;0.987;0.984;0.976;0.955;0.886;0.976;0.948;0.99 1.0;1.0;1.0;0.9258333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9425;0.8088888888888888;1.0;1.0;0.8988888888888888;0.5 35.29;33.7;33.68;35.17;32.12;35.25;34.74;36.54;40.22;40.37;36.75;37.16;39.81;35.93;39.63;35.92;36.98;36.3;35.23;39.32;39.57;36.17;35.41;37.67;38.76;35.54;36.13;37.27;35.43;35.41;33.29;32.22;28.4;38.05;36.94;43.1;43.69;35.08;36.32;43.32;45.02;41.67;38.48;45.54;47.24;46.75;44.19;38.95;39.63;44.24;45.04;35.9;35.29;33.06;33.93;42.24;40.85;43.66;45.77;46.3;49.87;46.87;45.73;59.36;71.41;81.61;83.98;83.17;37.09;38.07;37.8;39.05;38.69;40.98;45.98;47.34;44.18;40.0;41.12;40.57;40.41;41.33;39.45;38.62;40.92;45.05;44.42;43.38;41.41;43.78;44.39;42.93;40.14;41.67;43.12;46.34;41.36;39.66;37.55;39.42;36.55;35.84;38.25;36.58;31.9;33.74;37.0;36.8;38.61;38.8;34.23;35.87;35.74;37.55;36.37;33.61;34.72;38.69;41.24;42.62;39.36;32.89;34.38;34.01;32.44;31.88;33.99;34.77;34.44;42.89;44.54;40.86;39.68;45.2;43.04;44.68;43.69;46.56;41.22;40.93;44.5;46.13;44.52;48.4;45.2;38.81;44.03;48.25;49.36;44.13;41.79;39.91;39.79;38.05;50.0;48.38;47.66;46.47;55.96;65.84;67.43;66.05;70.8;45.35;43.21;47.05;49.56;42.04;43.27;41.04;41.6;47.93;50.64;45.97;47.86;55.08;64.23;71.3;66.02;62.25;37.3;37.14;37.7;37.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;7;13;7;9;9;5;10;10;12;5;8;8;8;9;9;5;5;9;10;10;9;10;4 9;6;6;12;6;8;8;4;9;9;11;4;7;7;7;8;8;4;4;8;9;9;8;9;4 9;6;6;12;6;8;8;4;9;9;11;4;7;7;7;8;8;4;4;8;9;9;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J3R_A:LYS.97-.;5J3R_A:CYS.100-.;5J3R_A:SER.101-.;5J3R_A:TYR.102-.;5J3R_A:SER.103-.;5J3R_A:MET.106-.;5J3R_A:LEU.125-.;5J3R_A:GLY.131-.;5J3R_A:GLU.132-.;5J3R_A:GLN.135-.;5J3R_A:ARG.144-.;5J3R_A:GLY.145-.;5J3R_A:THR.146-.;5J3R_A:VAL.147-.;5J3R_A:PRO.148-.;5J3R_A:ASN.149-.;5J3R_A:LEU.150-.;5J3R_A:GLY.158-.;5J3R_A:GLY.159-.;5J3R_A:ASN.160-.;5J3R_A:GLU.161-.;5J3R_A:GLU.162-.;5J3R_A:ILE.163-.;5J3R_A:LYS.164-.;5J3R_B:FES..-. 12.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 43.09;39.13;37.85;38.78;33.77;40.08;42.16;44.12;46.12;40.47;42.54;43.54;47.45;38.78;40.38;42.78;44.89;54.01;52.74;59.45 43.09000015258789;39.12999725341797;37.849998474121094;38.78000259399414;33.77000045776367;40.08000183105469;42.15999984741211;44.119998931884766;46.119998931884766;40.470001220703125;42.540000915527344;43.540000915527344;47.45000076293945;38.78000259399414;40.380001068115234;42.78000259399414;44.88999938964844;54.0099983215332;52.7400016784668;59.45000076293945 41.220001220703125;40.93000030517578;40.86000061035156;41.220001220703125;40.13999938964844;40.260000228881836;39.790000915527344;39.45000076293945;39.52499961853027;38.78000259399414;38.6099967956543;39.64499855041504;39.435001373291016;37.42499923706055;37.29999923706055;40.72500228881836;41.91499900817871;41.17000198364258;40.13999938964844;42.540000915527344 False 20.0 20.0 0.0 0.0872318744659423 0.1314077377319336 2.46 0.2301 0.1964 0.53 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.5 0.0 995.0 0.6811640552822505 45.34098498665508 43.14999771118164 2.46 2.45 ? 5J3R True 0.0337 False True 5J3R_GSH_C 5j3r 2016-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.46 5j3r__1__1.A_2.A__1.B_1.C_2.B_2.C 5j3r 1 artifact 64 30 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.B;1.C;2.B;2.C A;A;A;A 2;3;2;3 5j3r__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 4.2659;2.979;6.44785 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 20 9 1.A_147_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_147_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_147_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_160_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_161_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_135_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_144_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_97_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 2.B;1.B;1.D A;A;A 2;2;4 1.A_97_21;1.A_161_85;1.A_160_84;1.A_135_59;1.A_147_71;1.A_144_68;2.A_99_23 1.A_97_21;1.A_100_24;1.A_102_26;1.A_103_27;1.A_106_30;1.A_135_59;1.A_144_68;1.A_145_69;1.A_146_70;1.A_147_71;1.A_148_72;1.A_158_82;1.A_159_83;1.A_160_84;1.A_161_85;1.A_162_86;2.A_99_23;2.A_100_24;2.A_101_25;2.A_102_26 14.0 0.82 18.0 1.31 23.0 ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.00'] ['2.44'] ['121.70'] Some GSH -2011111 28 5J3R__C__GSH 0.979 0.132 43.61 1.0 20.0 1.0 A 302.0 C 3.0 . True 0.102;0.059;0.103;0.122;0.088;0.108;0.101;0.073;0.246;0.101;0.082;0.09;0.093;0.115;0.111;0.148;0.178;0.077;0.077;0.112;0.116;0.147;0.126;0.152;0.051 -1.196;-1.451;-0.738;-0.541;-0.97;-0.745;-1.091;-1.063;0.712;-1.02;-1.345;-0.813;-0.958;-0.752;-0.578;-0.176;0.165;-1.004;-1.004;-0.705;-0.903;-0.518;-0.667;-0.576;nan 0.974;0.98;0.989;0.954;0.986;0.987;0.984;0.989;0.856;0.967;0.974;0.99;0.985;0.964;0.986;0.977;0.986;0.987;0.984;0.976;0.955;0.886;0.976;0.948;0.99 1.0;1.0;1.0;0.9258333333333334;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.9425;0.8088888888888888;1.0;1.0;0.8988888888888888;0.5 35.29;33.7;33.68;35.17;32.12;35.25;34.74;36.54;40.22;40.37;36.75;37.16;39.81;35.93;39.63;35.92;36.98;36.3;35.23;39.32;39.57;36.17;35.41;37.67;38.76;35.54;36.13;37.27;35.43;35.41;33.29;32.22;28.4;38.05;36.94;43.1;43.69;35.08;36.32;43.32;45.02;41.67;38.48;45.54;47.24;46.75;44.19;38.95;39.63;44.24;45.04;35.9;35.29;33.06;33.93;42.24;40.85;43.66;45.77;46.3;49.87;46.87;45.73;59.36;71.41;81.61;83.98;83.17;37.09;38.07;37.8;39.05;38.69;40.98;45.98;47.34;44.18;40.0;41.12;40.57;40.41;41.33;39.45;38.62;40.92;45.05;44.42;43.38;41.41;43.78;44.39;42.93;40.14;41.67;43.12;46.34;41.36;39.66;37.55;39.42;36.55;35.84;38.25;36.58;31.9;33.74;37.0;36.8;38.61;38.8;34.23;35.87;35.74;37.55;36.37;33.61;34.72;38.69;41.24;42.62;39.36;32.89;34.38;34.01;32.44;31.88;33.99;34.77;34.44;42.89;44.54;40.86;39.68;45.2;43.04;44.68;43.69;46.56;41.22;40.93;44.5;46.13;44.52;48.4;45.2;38.81;44.03;48.25;49.36;44.13;41.79;39.91;39.79;38.05;50.0;48.38;47.66;46.47;55.96;65.84;67.43;66.05;70.8;45.35;43.21;47.05;49.56;42.04;43.27;41.04;41.6;47.93;50.64;45.97;47.86;55.08;64.23;71.3;66.02;62.25;37.3;37.14;37.7;37.24 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;7;7;13;7;9;9;5;10;10;12;5;8;8;8;9;9;5;5;9;10;10;9;10;4 9;6;6;12;6;8;8;4;9;9;11;4;7;7;7;8;8;4;4;8;9;9;8;9;4 9;6;6;12;6;8;8;4;9;9;11;4;7;7;7;8;8;4;4;8;9;9;8;9;4 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5J3R_A:LYS.97-.;5J3R_A:CYS.100-.;5J3R_A:SER.101-.;5J3R_A:TYR.102-.;5J3R_A:SER.103-.;5J3R_A:MET.106-.;5J3R_A:LEU.125-.;5J3R_A:GLY.131-.;5J3R_A:GLU.132-.;5J3R_A:GLN.135-.;5J3R_A:ARG.144-.;5J3R_A:GLY.145-.;5J3R_A:THR.146-.;5J3R_A:VAL.147-.;5J3R_A:PRO.148-.;5J3R_A:ASN.149-.;5J3R_A:LEU.150-.;5J3R_A:GLY.158-.;5J3R_A:GLY.159-.;5J3R_A:ASN.160-.;5J3R_A:GLU.161-.;5J3R_A:GLU.162-.;5J3R_A:ILE.163-.;5J3R_A:LYS.164-.;5J3R_B:FES..-. 12.0 0.0 0.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 43.09;39.13;37.85;38.78;33.77;40.08;42.16;44.12;46.12;40.47;42.54;43.54;47.45;38.78;40.38;42.78;44.89;54.01;52.74;59.45 43.09000015258789;39.12999725341797;37.849998474121094;38.78000259399414;33.77000045776367;40.08000183105469;42.15999984741211;44.119998931884766;46.119998931884766;40.470001220703125;42.540000915527344;43.540000915527344;47.45000076293945;38.78000259399414;40.380001068115234;42.78000259399414;44.88999938964844;54.0099983215332;52.7400016784668;59.45000076293945 41.220001220703125;40.93000030517578;40.86000061035156;41.220001220703125;40.13999938964844;40.260000228881836;39.790000915527344;39.45000076293945;39.52499961853027;38.78000259399414;38.6099967956543;39.64499855041504;39.435001373291016;37.42499923706055;37.29999923706055;40.72500228881836;41.91499900817871;41.17000198364258;40.13999938964844;42.540000915527344 False 20.0 20.0 0.0 0.0872318744659423 0.1314077377319336 2.46 0.2301 0.1964 0.53 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.5 0.0 995.0 0.6811640552822505 45.34098498665508 43.14999771118164 2.46 2.45 ? 5J3R True 0.0337 False True 5J3R_GSH_C 5j3r 2016-03-31 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 7.5 2.46 5j3r__1__1.A_2.A__1.B_1.C_2.B_2.C 5j3r 1 artifact 64 30 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.B;1.C;2.B;2.C A;A;A;A 2;3;2;3 5j3r__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 2.979;4.2659;-6.44785 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 20 9 1.A_99_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_147_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;2.A_147_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_147_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_160_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_161_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_135_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_144_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_97_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 1.A;2.A A;A 1;1 203;203 CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438;CATH__3.40.30.10,Pfam__PF00462,UniProt__Q12438 2.B;1.B;2.D A;A;A 2;2;4 2.A_97_21;2.A_144_68;2.A_161_85;2.A_135_59;2.A_160_84;2.A_147_71;1.A_99_23 1.A_99_23;1.A_100_24;1.A_101_25;1.A_102_26;2.A_97_21;2.A_100_24;2.A_102_26;2.A_103_27;2.A_106_30;2.A_135_59;2.A_144_68;2.A_145_69;2.A_146_70;2.A_147_71;2.A_148_72;2.A_158_82;2.A_159_83;2.A_160_84;2.A_161_85;2.A_162_86 14.0 0.82 18.0 1.31 23.0 ['O12,C1,CA1'] ['639'] ['113.38'] ['3.41'] ['0.00'] ['2.44'] ['121.70'] Some GSH -2014534 9 13GS__C__GSH 0.71 0.235 58.29 1.0 20.0 1.0 A 210.0 C 2.0 . True 0.059;0.079;0.071;0.077;0.062;0.054;0.065;0.062;0.142;0.184;0.07;0.071;0.069;0.137;0.119;0.112;0.128;0.083;0.07;0.065;0.055;0.057;0.067;0.064;0.061;0.052;0.093;0.087;0.105;0.066;0.047;0.09;0.068;0.28 -1.007;-0.606;-0.827;-0.845;-0.716;-1.201;-0.686;-1.123;1.06;0.552;-0.56;-0.732;-0.591;0.132;0.152;0.125;-0.263;-0.456;-0.908;-0.79;-0.988;-0.949;-1.027;-1.092;-1.093;-1.013;-0.434;-0.365;0.052;-0.844;-0.984;-0.725;-0.812;nan 0.98;0.963;0.974;0.969;0.976;0.98;0.977;0.978;0.898;0.814;0.968;0.945;0.946;0.864;0.964;0.954;0.928;0.949;0.966;0.979;0.982;0.98;0.987;0.971;0.97;0.967;0.944;0.935;0.93;0.982;0.979;0.935;0.96;0.71 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.5 14.14;16.02;16.04;16.73;16.46;17.38;18.11;18.42;18.28;17.5;19.57;16.77;16.17;18.59;18.96;18.36;20.2;29.84;30.41;29.43;32.47;32.29;33.03;20.69;15.08;14.87;14.06;19.06;17.02;18.74;13.35;13.29;11.29;11.67;15.85;18.5;24.54;28.27;26.83;24.82;26.8;13.99;13.91;15.28;15.52;15.34;17.04;14.81;17.29;18.6;19.4;19.47;20.15;22.11;18.82;24.82;15.52;14.27;12.23;11.04;12.71;19.16;10.36;13.56;10.33;11.47;18.85;20.89;20.07;20.77;55.37;54.57;56.48;55.27;49.71;44.86;43.15;40.88;41.24;40.46;39.9;37.22;36.72;36.9;43.88;43.97;44.38;44.02;42.49;45.87;47.74;51.72;54.79;31.24;27.69;27.82;25.78;26.2;25.69;22.53;22.07;22.37;19.55;22.31;24.15;22.38;21.39;16.94;21.5;21.2;19.25;24.37;25.21;27.18;26.56;26.92;27.16;26.29;27.79;29.22;38.5;42.2;44.5;46.0;23.82;24.93;23.88;25.34;24.64;25.32;24.54;25.13;21.78;22.59;23.03;20.96;19.25;19.45;19.42;19.15;16.96;16.75;18.21;17.62;19.97;25.3;28.86;35.01;14.79;13.55;14.71;11.18;15.26;20.14;17.57;18.6;17.71;23.5;23.31;26.11;15.71;14.33;10.88;12.62;13.02;20.3;24.94;29.27;26.83;8.6;9.07;10.29;8.09;14.75;15.61;9.19;9.06;9.67;12.1;10.63;12.6;14.65;9.48;10.18;9.25;7.17;9.73;11.52;12.36;5.91;8.44;9.49;7.5;10.75;9.96;11.61;8.53;10.66;13.17;11.94;15.18;12.53;17.28;21.38;26.98;23.87;26.78;15.3;14.23;15.21;14.59;15.18;12.6;13.64;12.09;14.58;13.53;12.88;16.03;17.85;19.25;19.96;18.31;31.53;22.75;24.96;24.43;21.8;22.65;19.37;24.47;22.44;30.24;29.86;33.51;33.4;28.82;23.53;22.65;22.54;22.98;22.1;24.54;22.1;28.83;31.26;32.41;36.29;9.74;9.65;10.2;10.93;13.47;14.88;16.32;21.79;8.38;6.0;8.23;10.62;14.57;15.31;15.77;13.63;16.52;24.19;28.75;22.35;27.49;15.29;16.2;15.62;15.97;19.84;25.62;28.2;26.57;40.1;39.95;40.16;40.39;40.51;40.2;39.09;41.02;37.99;37.09;35.61;34.57;32.64;33.87;35.26;36.04;34.25;34.29;30.9;31.01;29.97;31.68;29.62;30.44;29.8;34.8;31.04;30.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;5;9;5;10;9;28 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;28 12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;4;8;4;9;8;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 13GS_A:TYR.8-.;13GS_A:PHE.9-.;13GS_A:VAL.11-.;13GS_A:ARG.12-.;13GS_A:GLY.13-.;13GS_A:ARG.14-.;13GS_A:CYS.15-.;13GS_A:LEU.18-.;13GS_A:TRP.39-.;13GS_A:LYS.45-.;13GS_A:CYS.48-.;13GS_A:TYR.50-.;13GS_A:GLY.51-.;13GS_A:GLN.52-.;13GS_A:LEU.53-.;13GS_A:PRO.54-.;13GS_A:LYS.55-.;13GS_A:TYR.64-.;13GS_A:GLN.65-.;13GS_A:SER.66-.;13GS_A:ASN.67-.;13GS_A:THR.68-.;13GS_A:ILE.69-.;13GS_A:GLU.98-.;13GS_A:ARG.101-.;13GS_A:CYS.102-.;13GS_A:ILE.105-.;13GS_A:TYR.109-.;13GS_A:GLY.206-.;13GS_B:ASP.95-.;13GS_B:GLY.96-.;13GS_B:GLU.98-.;13GS_B:ASP.99-.;13GS_D:SAS..-. 28.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 47.67;50.55;50.59;51.35;42.9;51.24;54.34;56.65;56.69;59.23;60.69;59.58;55.71;63.89;67.34;61.69;65.87;68.8;70.62;70.3 47.66999816894531;50.54999923706055;50.59000015258789;51.349998474121094;42.900001525878906;51.2400016784668;54.34000015258789;56.64999771118164;56.689998626708984;59.22999954223633;60.689998626708984;59.58000183105469;55.709999084472656;63.88999938964844;67.34000396728516;61.689998626708984;65.87000274658203;68.80000305175781;70.6199951171875;70.30000305175781 21.785000801086426;23.235000610351562;21.389999389648438;19.469999313354492;20.22499942779541;25.95500087738037;26.290000915527344;27.790000915527344;29.6200008392334;29.52500057220459;30.934999465942383;32.470001220703125;31.010000228881836;29.43000030517578;24.730000495910645;34.05999946594238;35.82499885559082;36.810001373291016;36.900001525878906;42.20000076293945 False 20.0 20.0 0.0 0.1593449115753173 1.1260778903961182 1.9 0.2220 0.193 7.81 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.52 2.63 3591.0 2.0869702019547223 26.092801499320284 21.720001220703125 1.9 1.9 3.14 13GS True 0.0289999999999999 False False 13GS_GSH_C 13gs 1997-11-20 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 5.4 1.9 13gs__1__1.A__1.C_1.D 13gs 1 holo 34 20 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.C;1.D A;A 2;3 13gs__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 11.331;8.392;27.201300000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 11 1.A_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.D;1.K;1.J A;B;A 3;5;5 1.A_39_38;1.A_14_13;1.A_53_52;1.A_45_44;1.A_67_66;1.A_65_64;1.A_66_65;1.A_52_51 1.A_8_7;1.A_9_8;1.A_14_13;1.A_39_38;1.A_45_44;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_98_97;1.B_95_92;1.B_99_96 15.0 0.68 18.0 0.73 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['28.61', '75.92'] ['18.57', '37.00'] ['7.71', '8.17'] ['1.71', '1.72'] ['-38.79', '-157.05'] ['HSG', 'HSG', 'HSG', 'SG2'] ['1.72', '2.33', '2.30', '2.64'] ['0.55', '0.41', '0.40', '0.55'] ['13', '44', '52', '14'] Fail GSH -2014536 11 13GS__G__GSH 0.579 0.278 70.11 1.0 20.0 1.0 B 210.0 G 2.0 . True 0.056;0.044;0.064;0.066;0.063;0.066;0.078;0.078;0.055;0.074;0.06;0.071;0.136;0.16;0.101;0.08;0.054;0.117;0.127;0.079;0.078;0.081;0.073;0.037;0.048;0.051;0.058;0.09;0.064;0.06;0.065;0.094;0.229 -1.003;-1.037;-1.092;-0.844;-0.915;-0.907;-0.671;-0.83;-0.841;-0.892;-0.812;-0.922;0.91;0.202;0.219;-0.525;-0.859;-0.179;0.331;-0.493;-0.991;-0.502;-0.862;-1.292;-1.104;-1.067;-1.233;-0.725;-1.046;-0.812;-1.073;-0.204;nan 0.981;0.99;0.971;0.957;0.977;0.967;0.96;0.954;0.986;0.958;0.969;0.967;0.878;0.81;0.951;0.943;0.973;0.868;0.933;0.952;0.962;0.961;0.96;0.992;0.983;0.981;0.979;0.935;0.97;0.967;0.955;0.937;0.749 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6 9.56;9.66;10.83;12.52;14.27;18.94;20.48;23.52;11.2;9.09;10.34;9.07;13.17;11.94;15.18;12.53;17.28;21.38;26.98;23.87;26.78;16.16;16.43;15.05;15.03;19.92;25.38;27.87;28.45;16.15;17.35;17.16;20.87;15.28;16.85;17.08;16.21;13.82;13.95;17.39;13.38;17.55;22.19;23.49;22.01;23.26;30.64;31.42;30.08;32.14;31.32;33.52;21.3;14.44;15.81;14.29;17.16;20.16;19.15;13.92;15.41;12.67;15.01;14.21;19.4;23.75;28.25;28.61;27.19;29.54;13.94;16.91;16.98;18.55;15.66;17.59;16.2;17.98;18.07;18.52;20.15;22.29;20.88;21.45;24.47;15.34;12.97;12.12;14.32;16.01;21.51;11.31;13.49;11.44;14.6;17.48;20.07;18.0;21.41;56.3;55.15;57.2;56.69;50.67;45.49;45.06;42.03;44.08;42.05;40.15;39.17;37.22;37.83;44.36;44.55;45.05;44.38;43.48;46.25;46.16;52.03;54.99;33.4;31.15;31.42;31.73;30.51;30.4;27.57;25.59;26.05;23.78;26.01;25.0;25.26;24.39;22.09;24.28;25.98;23.95;26.0;27.1;27.71;28.61;28.53;30.61;30.34;30.28;32.18;39.38;43.78;47.15;48.6;28.11;26.43;25.5;25.68;24.65;25.6;25.1;24.16;24.89;23.43;25.21;23.92;22.48;22.1;21.28;22.56;18.83;16.98;21.2;20.38;21.62;28.18;29.68;33.99;15.18;16.23;16.44;17.0;21.03;25.89;29.82;26.51;33.25;31.75;31.71;31.66;15.73;16.26;10.9;14.11;17.54;22.48;28.91;35.91;29.05;12.51;13.37;11.43;10.87;12.37;15.79;10.86;11.15;12.8;12.96;11.79;11.3;16.82;11.84;10.6;10.83;10.01;12.89;12.28;14.97;10.73;11.71;10.71;9.68;9.45;13.08;14.53;10.75;13.95;14.57;15.31;15.77;13.63;16.52;24.19;28.75;22.35;27.49;14.18;15.0;16.39;18.41;11.47;11.71;13.48;14.47;17.09;10.2;11.87;16.67;17.2;18.96;19.41;17.54;29.96;22.41;23.64;24.94;24.87;22.34;16.09;22.19;20.14;30.91;32.32;35.19;37.51;31.87;29.46;29.22;28.68;28.81;25.8;30.11;25.02;46.34;46.32;47.67;48.27;47.62;46.57;44.03;46.16;45.55;44.96;41.5;38.26;34.67;35.02;35.02;39.01;34.8;34.95;32.82;29.61;30.22;31.07;31.66;32.44;31.38;34.8;34.76;33.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;10;9;13;12;8;12;5;12;7;9;15;10;7;13;5;10;9;8;10;13;10;7;9;8;9;10;12;7;9;13;28 8;4;9;8;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;28 8;4;9;8;12;11;7;11;4;11;6;8;14;9;6;12;4;9;8;7;9;12;9;6;8;7;8;9;11;6;8;12;28 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 13GS_A:ASP.95-.;13GS_A:GLY.96-.;13GS_A:GLU.98-.;13GS_A:ASP.99-.;13GS_B:TYR.8-.;13GS_B:PHE.9-.;13GS_B:VAL.11-.;13GS_B:ARG.12-.;13GS_B:GLY.13-.;13GS_B:ARG.14-.;13GS_B:CYS.15-.;13GS_B:LEU.18-.;13GS_B:TRP.39-.;13GS_B:LYS.45-.;13GS_B:CYS.48-.;13GS_B:TYR.50-.;13GS_B:GLY.51-.;13GS_B:GLN.52-.;13GS_B:LEU.53-.;13GS_B:PRO.54-.;13GS_B:LYS.55-.;13GS_B:TYR.64-.;13GS_B:GLN.65-.;13GS_B:SER.66-.;13GS_B:ASN.67-.;13GS_B:THR.68-.;13GS_B:ILE.69-.;13GS_B:GLU.98-.;13GS_B:ARG.101-.;13GS_B:CYS.102-.;13GS_B:ILE.105-.;13GS_B:TYR.109-.;13GS_H:SAS..-. 28.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 65.68;66.23;65.02;66.12;56.86;66.35;67.41;68.72;69.08;69.97;70.18;69.53;65.61;73.18;76.47;71.49;75.33;78.72;80.37;79.95 65.68000030517578;66.22999572753906;65.0199966430664;66.1199951171875;56.86000061035156;66.35000610351562;67.41000366210938;68.7199935913086;69.08000183105469;69.97000122070312;70.18000030517578;69.52999877929688;65.61000061035156;73.18000030517578;76.47000122070312;71.48999786376953;75.33000183105469;78.7199935913086;80.37000274658203;79.95000457763672 24.005000114440918;24.94499969482422;23.670000076293945;21.280000686645508;22.559999465942383;28.530000686645508;28.110000610351562;30.280000686645508;31.19499969482422;31.31999969482422;32.18000030517578;34.71500015258789;32.630001068115234;30.855000495910645;25.739999771118164;34.79999923706055;37.220001220703125;37.52499961853027;37.52499961853027;42.76500129699707 False 20.0 20.0 0.0 0.1707055568695068 1.1260778903961182 1.9 0.2220 0.193 7.81 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.52 2.63 3591.0 2.0869702019547223 26.092801499320284 21.720001220703125 1.9 1.9 3.14 13GS True 0.0289999999999999 False False 13GS_GSH_G 13gs 1997-11-20 dimeric X-RAY DIFFRACTION TRANSFERASE/TRANSFERASE INHIBITOR 5.4 1.9 13gs__1__1.A_1.B__1.G_1.H 13gs 1 holo 35 23 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.G;1.H B;B 2;3 13gs__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 14.513049999999998;15.249749999999997;5.5531500000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 17 12 1.A_99_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrophobic_contacts;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__3.40.30.10,CATH__1.20.1050.10,SCOP2B__8036512,SCOP2B__8036511,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.K;1.H;1.J B;B;A 5;3;5 1.B_65_62;1.B_67_64;1.B_66_63;1.B_52_49;1.B_14_11;1.B_53_50;1.B_45_42;1.B_39_36;1.A_99_98 1.A_95_94;1.A_99_98;1.B_8_5;1.B_9_6;1.B_14_11;1.B_39_36;1.B_45_42;1.B_50_47;1.B_51_48;1.B_52_49;1.B_53_50;1.B_54_51;1.B_64_61;1.B_65_62;1.B_66_63;1.B_67_64;1.B_98_95 15.0 0.66 18.0 0.74 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['40.09', '71.05'] ['18.57', '27.46'] ['19.19', '19.03'] ['0.00', '0.00'] ['-27.30', '-146.19'] Fail GSH -2021273 93 4IW9__G__GSH__B 0.962 0.145 29.4 1.0 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4IW9_A:GLN.89-.;4IW9_A:ARG.118-B;4IW9_A:ALA.121-.;4IW9_A:PHE.122-.;4IW9_A:PHE.123-.;4IW9_A:ASN.124-.;4IW9_A:SER.125-B;4IW9_A:ASP.126-.;4IW9_A:VAL.127-.;4IW9_A:LYS.129-B;4IW9_B:GLY.27-.;4IW9_B:LEU.28-.;4IW9_B:GLY.30-.;4IW9_B:ALA.31-.;4IW9_B:CYS.32-.;4IW9_B:SER.33-.;4IW9_B:PHE.34-.;4IW9_B:PRO.36-.;4IW9_B:VAL.56-.;4IW9_B:SER.57-.;4IW9_B:ARG.58-.;4IW9_B:GLU.59-.;4IW9_B:ILE.61-.;4IW9_B:LYS.62-.;4IW9_B:TYR.66-.;4IW9_B:ASN.70-.;4IW9_B:ARG.72-.;4IW9_B:GLY.73-.;4IW9_B:ASN.74-.;4IW9_B:VAL.75-.;4IW9_B:PRO.76-.;4IW9_B:LEU.77-.;4IW9_B:LEU.85-.;4IW9_B:THR.86-.;4IW9_B:GLN.87-.;4IW9_B:ASN.88-.;4IW9_B:GLN.89-.;4IW9_B:ALA.90-.;4IW9_B:ILE.91-.;4IW9_B:ASN.124-.;4IW9_B:SER.125-B;4IW9_B:HIS.128-.;4IW9_B:LYS.129-.;4IW9_B:VAL.132-.;4IW9_B:PHE.135-.;4IW9_B:ARG.136-B;4IW9_B:TYR.186-.;4IW9_B:ILE.189-.;4IW9_B:TRP.193-.;4IW9_E:ACT..-.;4IW9_H:CL..-. 28.0 0.0 5.0 0.0 0.0 False False G . 2.0 20.0 20.0 20.0 False 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5667.0 1.3492354525373516 40.9662761674461 34.20000076293945 1.76 1.75 2.200 4IW9 True 0.0479 False True 4IW9_GSH_G 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__1__1.A_1.B__1.E_1.G 4iw9 1 artifact 34 17 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.E;1.G A;B 3;2 4iw9__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -38.6359;-8.5489;53.81355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 13 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1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.K;1.E B;A 6;3 1.A_126_104;1.B_58_41;1.B_75_58;1.B_124_107;1.B_74_57;1.B_88_71;1.B_87_70;1.B_89_72 1.A_121_99;1.A_122_100;1.A_125_103;1.A_126_104;1.B_28_11;1.B_31_14;1.B_32_15;1.B_33_16;1.B_58_41;1.B_61_44;1.B_62_45;1.B_73_56;1.B_74_57;1.B_75_58;1.B_76_59;1.B_86_69;1.B_87_70;1.B_88_71;1.B_89_72;1.B_124_107;1.B_128_111;1.B_135_118;1.B_186_169;1.B_193_176 15.0 0.74 18.0 1.07 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['27.80', '43.21'] ['18.57', '29.24'] ['6.90', '13.94'] ['2.56', '0.00'] ['39.60', '-84.09'] ['SG2'] ['2.44'] ['1.03'] ['0'] Some GSH -2021274 94 4IW9__G__GSH__A 0.962 0.145 29.4 1.0 40.0 1.0 B 301.0 G 2.0 . 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4IW9_A:GLN.89-.;4IW9_A:ARG.118-A;4IW9_A:ALA.121-.;4IW9_A:PHE.122-.;4IW9_A:PHE.123-.;4IW9_A:ASN.124-.;4IW9_A:SER.125-A;4IW9_A:ASP.126-.;4IW9_A:VAL.127-.;4IW9_A:LYS.129-A;4IW9_B:GLY.27-.;4IW9_B:LEU.28-.;4IW9_B:GLY.30-.;4IW9_B:ALA.31-.;4IW9_B:CYS.32-.;4IW9_B:SER.33-.;4IW9_B:PHE.34-.;4IW9_B:PRO.36-.;4IW9_B:VAL.56-.;4IW9_B:SER.57-.;4IW9_B:ARG.58-.;4IW9_B:GLU.59-.;4IW9_B:ILE.61-.;4IW9_B:LYS.62-.;4IW9_B:TYR.66-.;4IW9_B:ASN.70-.;4IW9_B:ARG.72-.;4IW9_B:GLY.73-.;4IW9_B:ASN.74-.;4IW9_B:VAL.75-.;4IW9_B:PRO.76-.;4IW9_B:LEU.77-.;4IW9_B:LEU.85-.;4IW9_B:THR.86-.;4IW9_B:GLN.87-.;4IW9_B:ASN.88-.;4IW9_B:GLN.89-.;4IW9_B:ALA.90-.;4IW9_B:ILE.91-.;4IW9_B:ASN.124-.;4IW9_B:SER.125-A;4IW9_B:HIS.128-.;4IW9_B:LYS.129-.;4IW9_B:VAL.132-.;4IW9_B:PHE.135-.;4IW9_B:ARG.136-A;4IW9_B:TYR.186-.;4IW9_B:ILE.189-.;4IW9_B:TRP.193-.;4IW9_E:ACT..-.;4IW9_H:CL..-. 28.0 0.0 5.0 0.0 0.0 False False G . 2.0 20.0 20.0 20.0 False 20.93;22.03;22.36;23.21;20.72;22.96;23.38;24.48;22.98;30.33;30.72;32.05;30.08;31.91;35.83;35.15;41.62;47.36;48.75;46.59 20.93000030517578;22.030000686645508;22.35999870300293;23.21000099182129;20.720001220703125;22.959999084472656;23.3799991607666;24.479999542236328;22.979999542236328;30.329999923706055;30.720001220703125;32.04999923706055;30.079999923706055;31.90999984741211;35.82999801635742;35.14999771118164;41.619998931884766;47.36000061035156;48.75;46.59000015258789 22.869998931884766;22.619999885559082;22.35999870300293;22.030000686645508;22.549999237060547;24.625;24.625;25.459999084472656;26.220001220703125;26.075000762939453;26.920000076293945;28.290000915527344;28.020000457763672;25.700000762939453;25.3799991607666;30.079999923706055;31.079999923706055;33.060001373291016;36.16999816894531;34.0099983215332 True 20.0 20.0 0.0 0.5528640747070312 3.262523651123047 1.76 0.2021 0.1542 2.61 0.16 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.28 12.86 5667.0 1.3492354525373516 40.9662761674461 34.20000076293945 1.76 1.75 2.200 4IW9 True 0.0479 False True 4IW9_GSH_G 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__1__1.A_1.B__1.E_1.G 4iw9 1 artifact 34 17 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.E;1.G A;B 3;2 4iw9__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -38.6359;-8.5489;53.81355 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 13 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1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.K;1.E B;A 6;3 1.A_126_104;1.B_58_41;1.B_75_58;1.B_124_107;1.B_74_57;1.B_88_71;1.B_87_70;1.B_89_72 1.A_121_99;1.A_122_100;1.A_125_103;1.A_126_104;1.B_28_11;1.B_31_14;1.B_32_15;1.B_33_16;1.B_58_41;1.B_61_44;1.B_62_45;1.B_73_56;1.B_74_57;1.B_75_58;1.B_76_59;1.B_86_69;1.B_87_70;1.B_88_71;1.B_89_72;1.B_124_107;1.B_128_111;1.B_135_118;1.B_186_169;1.B_193_176 15.0 0.69 18.0 0.94 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['23.43', '74.69'] ['12.34', '34.60'] ['5.76', '10.90'] ['1.71', '0.00'] ['-86.27', '154.32'] ['CB2', 'HB23', 'SG2'] ['2.23', '1.77', '3.14'] ['0.49', '0.48', '0.43'] ['10', '13', '23'] Some GSH -2021275 95 4IW9__D__GSH__B 0.955 0.111 31.32 1.0 40.0 1.0 A 301.0 D 2.0 . 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4IW9_A:TYR.26-.;4IW9_A:GLY.27-.;4IW9_A:LEU.28-.;4IW9_A:THR.29-.;4IW9_A:GLY.30-.;4IW9_A:ALA.31-.;4IW9_A:CYS.32-.;4IW9_A:SER.33-.;4IW9_A:PHE.34-.;4IW9_A:PRO.36-.;4IW9_A:VAL.56-.;4IW9_A:SER.57-.;4IW9_A:ARG.58-.;4IW9_A:GLU.59-.;4IW9_A:ILE.61-.;4IW9_A:LYS.62-.;4IW9_A:TYR.66-.;4IW9_A:ASN.70-.;4IW9_A:ARG.72-.;4IW9_A:GLY.73-.;4IW9_A:ASN.74-.;4IW9_A:VAL.75-.;4IW9_A:PRO.76-.;4IW9_A:LEU.77-.;4IW9_A:LEU.85-.;4IW9_A:THR.86-.;4IW9_A:GLN.87-.;4IW9_A:ASN.88-.;4IW9_A:GLN.89-.;4IW9_A:ALA.90-.;4IW9_A:ILE.91-.;4IW9_A:ASN.124-.;4IW9_A:SER.125-B;4IW9_A:HIS.128-.;4IW9_A:LYS.129-B;4IW9_A:VAL.132-.;4IW9_A:PHE.135-.;4IW9_A:ARG.136-.;4IW9_A:TYR.186-.;4IW9_A:TRP.193-.;4IW9_B:GLN.89-.;4IW9_B:ARG.118-.;4IW9_B:ALA.121-.;4IW9_B:PHE.122-.;4IW9_B:PHE.123-.;4IW9_B:ASN.124-.;4IW9_B:SER.125-B;4IW9_B:ASP.126-.;4IW9_B:VAL.127-.;4IW9_B:LYS.129-. 12.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 22.71;22.48;22.19;23.97;24.74;24.71;26.0;28.11;30.75;29.78;31.08;34.11;30.18;33.71;36.76;35.61;38.71;44.73;56.14;40.63 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0.0479 False True 4IW9_GSH_D 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__1__1.A_1.B__1.D 4iw9 1 artifact 25 13 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.D A 2 4iw9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -29.263000000000005;9.337699999999998;47.95895 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 25 13 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.J A 6 1.A_88_66;1.A_89_67;1.A_74_52;1.A_87_65;1.A_75_53;1.A_124_102;1.A_62_40;1.B_126_109 1.A_28_6;1.A_31_9;1.A_32_10;1.A_33_11;1.A_58_36;1.A_61_39;1.A_62_40;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_86_64;1.A_87_65;1.A_88_66;1.A_89_67;1.A_124_102;1.A_128_106;1.A_136_114;1.A_186_164;1.A_193_171;1.B_121_104;1.B_122_105;1.B_125_108;1.B_126_109 15.0 0.72 18.0 0.9 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'O31,C3,CA3,N3'] ['117', '116', '285'] ['29.29', '71.26', '115.14'] ['10.71', '27.87', '48.29'] ['11.94', '18.55', '1.16'] ['0.00', '0.00', '3.51'] ['-92.45', '146.66', '149.15'] ['CB2,CA2,C2'] ['85'] ['109.76'] ['2.06'] ['0.27'] ['-2.25'] ['105.13'] ['HB23', 'SG2', 'CB2', 'HSG', 'HSG'] ['1.65', '2.99', '2.14', '2.24', '1.85'] ['0.61', '0.60', '0.59', '0.51', '0.42'] ['3', '4', '5', '8', '24'] Pass GSH -2021276 96 4IW9__D__GSH__A 0.955 0.111 31.32 1.0 40.0 1.0 A 301.0 D 2.0 . 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1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;0.6666666666666666;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.75;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;B;A;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;. 13;5;9;8;5;6;7;7;12;8;8;7;12;10;9;10;13;9;12;5;9;8;8;9;9;8;10;9;10;6;9;9;7;11;10;8;12;12;13;15;10;12;6;12;12;9;7;9;8;10 12;4;8;7;4;5;6;6;11;7;7;6;11;9;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;6;10;9;7;11;11;12;14;9;11;5;11;11;8;6;8;7;9 12;4;8;7;4;5;6;6;11;7;7;6;11;9;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;6;10;9;7;11;11;12;14;9;11;5;11;11;8;6;8;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IW9_A:TYR.26-.;4IW9_A:GLY.27-.;4IW9_A:LEU.28-.;4IW9_A:THR.29-.;4IW9_A:GLY.30-.;4IW9_A:ALA.31-.;4IW9_A:CYS.32-.;4IW9_A:SER.33-.;4IW9_A:PHE.34-.;4IW9_A:PRO.36-.;4IW9_A:VAL.56-.;4IW9_A:SER.57-.;4IW9_A:ARG.58-.;4IW9_A:GLU.59-.;4IW9_A:ILE.61-.;4IW9_A:LYS.62-.;4IW9_A:TYR.66-.;4IW9_A:ASN.70-.;4IW9_A:ARG.72-.;4IW9_A:GLY.73-.;4IW9_A:ASN.74-.;4IW9_A:VAL.75-.;4IW9_A:PRO.76-.;4IW9_A:LEU.77-.;4IW9_A:LEU.85-.;4IW9_A:THR.86-.;4IW9_A:GLN.87-.;4IW9_A:ASN.88-.;4IW9_A:GLN.89-.;4IW9_A:ALA.90-.;4IW9_A:ILE.91-.;4IW9_A:ASN.124-.;4IW9_A:SER.125-A;4IW9_A:HIS.128-.;4IW9_A:LYS.129-A;4IW9_A:VAL.132-.;4IW9_A:PHE.135-.;4IW9_A:ARG.136-.;4IW9_A:TYR.186-.;4IW9_A:TRP.193-.;4IW9_B:GLN.89-.;4IW9_B:ARG.118-.;4IW9_B:ALA.121-.;4IW9_B:PHE.122-.;4IW9_B:PHE.123-.;4IW9_B:ASN.124-.;4IW9_B:SER.125-A;4IW9_B:ASP.126-.;4IW9_B:VAL.127-.;4IW9_B:LYS.129-. 12.0 0.0 3.0 0.0 0.0 False False D . 2.0 20.0 20.0 20.0 False 21.53;21.02;21.27;22.52;22.63;22.36;22.9;25.32;29.72;28.15;28.55;32.05;27.49;28.64;32.29;34.39;39.7;49.16;53.16;52.89 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0.0479 False True 4IW9_GSH_D 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__1__1.A_1.B__1.D 4iw9 1 artifact 25 13 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.D A 2 4iw9__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 -29.263000000000005;9.337699999999998;47.95895 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 25 13 1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.A;1.B A;B 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.J A 6 1.A_88_66;1.A_89_67;1.A_74_52;1.A_87_65;1.A_75_53;1.A_124_102;1.A_62_40;1.B_126_109 1.A_28_6;1.A_31_9;1.A_32_10;1.A_33_11;1.A_58_36;1.A_61_39;1.A_62_40;1.A_72_50;1.A_73_51;1.A_74_52;1.A_75_53;1.A_76_54;1.A_86_64;1.A_87_65;1.A_88_66;1.A_89_67;1.A_124_102;1.A_128_106;1.A_136_114;1.A_186_164;1.A_193_171;1.B_121_104;1.B_122_105;1.B_125_108;1.B_126_109 15.0 0.72 18.0 0.87 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['27.68', '42.92'] ['18.57', '29.81'] ['6.79', '13.30'] ['2.56', '0.00'] ['39.71', '-83.45'] ['SG2'] ['2.45'] ['0.55'] ['6'] Pass GSH -2021278 98 4IW9__I__GSH 0.805 0.171 64.45 1.0 20.0 1.0 C 301.0 I 2.0 . True 0.343;0.113;0.24;0.148;0.179;0.139;0.082;0.12;0.102;0.088;0.221;0.22;0.253;0.203;0.254;0.288;0.111;0.155;0.192;0.211;0.15;0.14;0.121;0.16;0.15;0.168;0.188;0.187;0.154;0.13;0.192;0.115;0.232;0.14;0.13 6.892;0.459;3.736;1.222;1.748;1.117;0.038;0.458;0.328;-0.112;3.316;2.381;2.283;2.829;1.937;5.401;0.18;0.652;2.002;1.966;1.462;0.945;0.62;1.641;1.265;0.91;1.555;1.228;1.455;0.877;1.627;0.354;3.603;1.39;1.314 0.906;0.854;0.933;0.847;0.904;0.927;0.974;0.855;0.934;0.972;0.926;0.56;0.838;0.816;0.896;0.809;0.892;0.841;0.916;0.809;0.924;0.914;0.894;0.876;0.966;0.946;0.947;0.973;0.975;0.964;0.94;0.919;0.657;0.97;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 47.6;52.68;55.12;51.72;58.69;57.27;61.94;69.3;76.85;59.42;67.37;63.92;49.63;45.74;53.59;64.95;48.03;56.52;57.83;54.27;57.88;59.18;59.83;66.1;46.57;41.18;48.85;47.5;48.09;54.63;45.45;43.21;53.49;49.64;45.71;52.09;58.84;60.95;52.47;65.94;67.23;58.16;47.2;49.32;63.79;65.53;43.68;32.48;36.25;36.4;40.9;48.23;37.53;38.78;34.34;35.11;39.57;38.94;43.51;38.81;37.76;38.04;38.81;36.82;38.91;32.65;38.75;36.13;38.11;32.65;75.88;83.54;84.32;88.23;87.55;85.11;89.21;93.71;98.69;102.11;88.81;93.27;85.7;106.12;105.28;106.7;85.59;98.67;86.54;79.48;78.44;63.22;77.53;74.16;81.4;76.92;83.25;83.18;84.89;80.11;82.48;93.86;102.65;116.81;117.19;83.12;80.17;77.74;70.47;70.13;67.09;75.31;66.42;77.16;67.92;75.08;51.83;64.41;73.17;66.81;56.2;75.45;82.04;77.61;77.15;74.27;75.09;71.35;75.0;76.32;75.79;77.18;82.93;85.15;68.22;95.37;72.78;75.44;73.83;58.73;72.01;62.0;58.78;47.45;61.24;63.72;59.81;45.72;56.73;50.5;45.69;41.03;51.74;60.26;55.82;38.88;43.03;51.18;59.79;40.02;36.74;43.07;55.15;56.79;47.42;50.48;58.37;57.73;52.23;57.79;69.88;51.39;46.75;45.5;51.98;49.82;47.28;46.13;40.86;39.85;44.0;37.93;46.85;51.8;50.31;38.94;35.89;35.01;34.59;38.26;35.07;38.81;46.32;40.95;37.22;37.8;30.19;34.23;39.33;42.87;52.52;45.39;31.59;32.96;34.59;34.57;33.96;36.85;33.6;38.02;36.37;39.33;37.85;35.28;39.93;37.08;37.24;37.66;43.66;43.87;38.8;37.63;43.74;36.15;35.44;35.33;40.39;46.18;35.68;37.93;39.22;36.76;56.95;60.93;70.34;76.54;57.29;54.14;64.98;61.58;58.49;56.9;67.28;88.86;90.2;72.74;93.06;91.94;90.77;30.0;29.56;31.78;31.86;29.96;30.92;36.28;39.1;40.82;38.63;40.22;44.79;57.75;50.87;43.53;52.65;55.14;48.22;54.05;56.03;52.59;57.08;53.97;53.23;54.56;49.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 13;5;9;8;5;6;7;7;12;8;8;7;12;9;10;13;9;12;5;9;8;8;9;9;8;10;9;10;6;9;9;11;8;13;15 12;4;8;7;4;5;6;6;11;7;7;6;5;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;10;7;12;14 12;4;8;7;4;5;6;6;11;7;7;6;5;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;10;7;12;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IW9_C:TYR.26-.;4IW9_C:GLY.27-.;4IW9_C:LEU.28-.;4IW9_C:THR.29-.;4IW9_C:GLY.30-.;4IW9_C:ALA.31-.;4IW9_C:CYS.32-.;4IW9_C:SER.33-.;4IW9_C:PHE.34-.;4IW9_C:PRO.36-.;4IW9_C:VAL.56-.;4IW9_C:SER.57-.;4IW9_C:ARG.58-.;4IW9_C:ILE.61-.;4IW9_C:LYS.62-.;4IW9_C:TYR.66-.;4IW9_C:ASN.70-.;4IW9_C:ARG.72-.;4IW9_C:GLY.73-.;4IW9_C:ASN.74-.;4IW9_C:VAL.75-.;4IW9_C:PRO.76-.;4IW9_C:LEU.77-.;4IW9_C:LEU.85-.;4IW9_C:THR.86-.;4IW9_C:GLN.87-.;4IW9_C:ASN.88-.;4IW9_C:GLN.89-.;4IW9_C:ALA.90-.;4IW9_C:ILE.91-.;4IW9_C:ASN.124-.;4IW9_C:HIS.128-.;4IW9_C:VAL.132-.;4IW9_C:TYR.186-.;4IW9_C:TRP.193-. 0.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 43.99;49.46;45.52;41.07;57.48;51.16;47.89;53.52;59.65;67.91;68.14;67.21;63.6;72.89;77.1;75.47;84.55;87.02;92.5;82.86 43.9900016784668;49.46000289916992;45.52000045776367;41.06999969482422;57.480003356933594;51.15999984741211;47.88999938964844;53.52000045776367;59.64999771118164;67.91000366210938;68.13999938964844;67.20999908447266;63.599998474121094;72.88999938964844;77.0999984741211;75.47000122070312;84.55000305175781;87.0199966430664;92.5;82.86000061035156 42.869998931884766;45.454999923706055;43.06999969482422;44.39500045776367;40.95000076293945;46.31999969482422;49.31999969482422;52.52000045776367;55.81999969482422;57.680002212524414;58.72999954223633;59.64999771118164;58.84000015258789;56.52000045776367;54.13999938964844;62.0;66.02000045776367;68.13999938964844;69.74500274658203;75.45500183105469 False 20.0 20.0 0.0 0.4114558696746826 3.262523651123047 1.76 0.2021 0.1542 2.61 0.16 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.28 12.86 5667.0 1.3492354525373516 40.9662761674461 34.20000076293945 1.76 1.75 2.200 4IW9 True 0.0479 False True 4IW9_GSH_I 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__2__1.C_2.C__1.I 4iw9 2 artifact 21 11 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.I C 2 4iw9__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -55.65200000000001;10.654499999999999;0.46955 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 21 11 1.C_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_124_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_126_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.L C 6 1.C_88_67;1.C_89_68;1.C_87_66;1.C_75_54;1.C_124_103;1.C_62_41;2.C_126_105 1.C_28_7;1.C_31_10;1.C_32_11;1.C_33_12;1.C_61_40;1.C_62_41;1.C_73_52;1.C_74_53;1.C_75_54;1.C_76_55;1.C_86_65;1.C_87_66;1.C_88_67;1.C_89_68;1.C_124_103;1.C_128_107;1.C_186_159;2.C_121_100;2.C_122_101;2.C_125_104;2.C_126_105 15.0 0.69 18.0 0.8 23.0 ['C2,CA2,N2,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3545', '285', '285'] ['70.05', '57.75', '57.53'] ['30.20', '25.04', '24.57'] ['0.05', '7.90', '8.11'] ['4.20', '0.70', '0.35'] ['-163.03', '-57.57', '123.03'] Pass GSH -2021279 99 4IW9__I__GSH 0.805 0.171 64.45 1.0 20.0 1.0 C 301.0 I 2.0 . True 0.343;0.113;0.24;0.148;0.179;0.139;0.082;0.12;0.102;0.088;0.221;0.22;0.253;0.203;0.254;0.288;0.111;0.155;0.192;0.211;0.15;0.14;0.121;0.16;0.15;0.168;0.188;0.187;0.154;0.13;0.192;0.115;0.232;0.14;0.13 6.892;0.459;3.736;1.222;1.748;1.117;0.038;0.458;0.328;-0.112;3.316;2.381;2.283;2.829;1.937;5.401;0.18;0.652;2.002;1.966;1.462;0.945;0.62;1.641;1.265;0.91;1.555;1.228;1.455;0.877;1.627;0.354;3.603;1.39;1.314 0.906;0.854;0.933;0.847;0.904;0.927;0.974;0.855;0.934;0.972;0.926;0.56;0.838;0.816;0.896;0.809;0.892;0.841;0.916;0.809;0.924;0.914;0.894;0.876;0.966;0.946;0.947;0.973;0.975;0.964;0.94;0.919;0.657;0.97;0.851 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 47.6;52.68;55.12;51.72;58.69;57.27;61.94;69.3;76.85;59.42;67.37;63.92;49.63;45.74;53.59;64.95;48.03;56.52;57.83;54.27;57.88;59.18;59.83;66.1;46.57;41.18;48.85;47.5;48.09;54.63;45.45;43.21;53.49;49.64;45.71;52.09;58.84;60.95;52.47;65.94;67.23;58.16;47.2;49.32;63.79;65.53;43.68;32.48;36.25;36.4;40.9;48.23;37.53;38.78;34.34;35.11;39.57;38.94;43.51;38.81;37.76;38.04;38.81;36.82;38.91;32.65;38.75;36.13;38.11;32.65;75.88;83.54;84.32;88.23;87.55;85.11;89.21;93.71;98.69;102.11;88.81;93.27;85.7;106.12;105.28;106.7;85.59;98.67;86.54;79.48;78.44;63.22;77.53;74.16;81.4;76.92;83.25;83.18;84.89;80.11;82.48;93.86;102.65;116.81;117.19;83.12;80.17;77.74;70.47;70.13;67.09;75.31;66.42;77.16;67.92;75.08;51.83;64.41;73.17;66.81;56.2;75.45;82.04;77.61;77.15;74.27;75.09;71.35;75.0;76.32;75.79;77.18;82.93;85.15;68.22;95.37;72.78;75.44;73.83;58.73;72.01;62.0;58.78;47.45;61.24;63.72;59.81;45.72;56.73;50.5;45.69;41.03;51.74;60.26;55.82;38.88;43.03;51.18;59.79;40.02;36.74;43.07;55.15;56.79;47.42;50.48;58.37;57.73;52.23;57.79;69.88;51.39;46.75;45.5;51.98;49.82;47.28;46.13;40.86;39.85;44.0;37.93;46.85;51.8;50.31;38.94;35.89;35.01;34.59;38.26;35.07;38.81;46.32;40.95;37.22;37.8;30.19;34.23;39.33;42.87;52.52;45.39;31.59;32.96;34.59;34.57;33.96;36.85;33.6;38.02;36.37;39.33;37.85;35.28;39.93;37.08;37.24;37.66;43.66;43.87;38.8;37.63;43.74;36.15;35.44;35.33;40.39;46.18;35.68;37.93;39.22;36.76;56.95;60.93;70.34;76.54;57.29;54.14;64.98;61.58;58.49;56.9;67.28;88.86;90.2;72.74;93.06;91.94;90.77;30.0;29.56;31.78;31.86;29.96;30.92;36.28;39.1;40.82;38.63;40.22;44.79;57.75;50.87;43.53;52.65;55.14;48.22;54.05;56.03;52.59;57.08;53.97;53.23;54.56;49.21 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 13;5;9;8;5;6;7;7;12;8;8;7;12;9;10;13;9;12;5;9;8;8;9;9;8;10;9;10;6;9;9;11;8;13;15 12;4;8;7;4;5;6;6;11;7;7;6;5;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;10;7;12;14 12;4;8;7;4;5;6;6;11;7;7;6;5;8;9;12;8;11;4;8;7;7;8;8;7;9;8;9;5;8;8;10;7;12;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4IW9_C:TYR.26-.;4IW9_C:GLY.27-.;4IW9_C:LEU.28-.;4IW9_C:THR.29-.;4IW9_C:GLY.30-.;4IW9_C:ALA.31-.;4IW9_C:CYS.32-.;4IW9_C:SER.33-.;4IW9_C:PHE.34-.;4IW9_C:PRO.36-.;4IW9_C:VAL.56-.;4IW9_C:SER.57-.;4IW9_C:ARG.58-.;4IW9_C:ILE.61-.;4IW9_C:LYS.62-.;4IW9_C:TYR.66-.;4IW9_C:ASN.70-.;4IW9_C:ARG.72-.;4IW9_C:GLY.73-.;4IW9_C:ASN.74-.;4IW9_C:VAL.75-.;4IW9_C:PRO.76-.;4IW9_C:LEU.77-.;4IW9_C:LEU.85-.;4IW9_C:THR.86-.;4IW9_C:GLN.87-.;4IW9_C:ASN.88-.;4IW9_C:GLN.89-.;4IW9_C:ALA.90-.;4IW9_C:ILE.91-.;4IW9_C:ASN.124-.;4IW9_C:HIS.128-.;4IW9_C:VAL.132-.;4IW9_C:TYR.186-.;4IW9_C:TRP.193-. 0.0 0.0 1.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 43.99;49.46;45.52;41.07;57.48;51.16;47.89;53.52;59.65;67.91;68.14;67.21;63.6;72.89;77.1;75.47;84.55;87.02;92.5;82.86 43.9900016784668;49.46000289916992;45.52000045776367;41.06999969482422;57.480003356933594;51.15999984741211;47.88999938964844;53.52000045776367;59.64999771118164;67.91000366210938;68.13999938964844;67.20999908447266;63.599998474121094;72.88999938964844;77.0999984741211;75.47000122070312;84.55000305175781;87.0199966430664;92.5;82.86000061035156 42.869998931884766;45.454999923706055;43.06999969482422;44.39500045776367;40.95000076293945;46.31999969482422;49.31999969482422;52.52000045776367;55.81999969482422;57.680002212524414;58.72999954223633;59.64999771118164;58.84000015258789;56.52000045776367;54.13999938964844;62.0;66.02000045776367;68.13999938964844;69.74500274658203;75.45500183105469 False 20.0 20.0 0.0 0.4114558696746826 3.262523651123047 1.76 0.2021 0.1542 2.61 0.16 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.28 12.86 5667.0 1.3492354525373516 40.9662761674461 34.20000076293945 1.76 1.75 2.200 4IW9 True 0.0479 False True 4IW9_GSH_I 4iw9 2013-01-23 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 1.76 4iw9__2__1.C_2.C__2.I 4iw9 2 artifact 21 12 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 2.I C 2 4iw9__2__2.I 2 I GSH SMALLMOLECULE cofactor 11 -55.65200000000001;-10.654499999999999;-0.46955 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 12 1.C_126_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.C_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.C_124_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;2.C_124_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.C_128_type:water_bridges__donortype:Nar__acceptortype:O.co2__protisdon:True;2.C_62_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 1.C;2.C C;C 1;1 231;231 CATH__3.40.30.10,CATH__1.20.1050.10;CATH__3.40.30.10,CATH__1.20.1050.10 2.L C 6 2.C_88_67;2.C_89_68;2.C_128_107;2.C_87_66;2.C_62_41;2.C_124_103;2.C_75_54;1.C_126_105 1.C_121_100;1.C_122_101;1.C_125_104;1.C_126_105;2.C_28_7;2.C_31_10;2.C_32_11;2.C_33_12;2.C_61_40;2.C_62_41;2.C_73_52;2.C_74_53;2.C_75_54;2.C_76_55;2.C_86_65;2.C_87_66;2.C_88_67;2.C_89_68;2.C_124_103;2.C_128_107;2.C_186_159 15.0 0.69 18.0 0.8 23.0 ['C2,CA2,N2,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['3545', '285', '285'] ['70.05', '57.75', '57.53'] ['30.20', '25.04', '24.57'] ['0.05', '7.90', '8.11'] ['4.20', '0.70', '0.35'] ['-163.03', '-57.57', '123.03'] Pass GSH -2023890 11 6ZJ9__B__GSH 0.965 0.091 25.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.091;0.162;0.082;0.068;0.09;0.1;0.108;0.1;0.101;0.135;0.101;0.091;0.147;0.081;0.092;0.081;0.091;0.106;0.084;0.097;0.088;0.087;0.089;0.107;0.098;0.092;0.271;0.324;0.324;0.601;0.389 -0.82;0.485;-1.158;-0.984;-1.043;-0.656;-0.696;-0.845;-0.666;-0.561;-0.827;-0.855;-0.147;-1.101;-0.898;-0.845;-0.823;-0.735;-1.049;-0.87;-1.072;-0.774;-1.05;-0.716;-0.954;-0.993;2.251;3.334;3.542;5.661;4.768 0.97;0.885;0.972;0.974;0.965;0.985;0.962;0.96;0.918;0.927;0.959;0.964;0.917;0.965;0.973;0.971;0.985;0.944;0.97;0.971;0.976;0.987;0.979;0.965;0.961;0.976;0.779;0.562;0.634;0.543;0.662 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.93;23.33;23.66;26.7;20.03;19.83;20.04;20.78;19.66;22.91;20.54;21.62;27.72;31.26;31.46;29.44;39.35;53.52;56.96;64.34;59.95;60.18;61.49;24.14;25.65;24.96;27.36;25.08;25.38;25.18;22.96;25.0;21.89;25.41;24.25;22.08;22.81;22.64;23.33;20.34;20.96;21.2;23.29;25.6;28.13;27.15;26.69;24.73;28.98;19.85;17.68;19.78;17.91;19.15;17.71;18.13;18.68;15.79;17.69;18.97;17.04;17.82;19.34;18.31;18.21;25.65;28.07;29.07;29.16;25.54;27.21;25.85;26.44;35.41;38.81;37.54;31.37;38.22;38.07;39.27;43.85;39.92;45.63;38.97;28.59;35.91;39.95;38.59;33.22;35.44;43.39;47.31;49.09;24.89;25.74;26.17;22.63;24.41;27.77;28.57;25.91;18.16;17.71;19.5;19.54;18.45;17.85;17.24;16.23;15.85;15.18;15.31;20.28;23.53;25.83;24.32;28.14;33.16;45.78;46.96;45.09;22.46;22.46;20.27;19.55;24.97;24.49;24.26;22.45;19.53;19.16;19.56;20.26;20.07;17.5;18.4;17.55;21.07;20.21;21.22;19.11;19.87;21.19;22.41;20.09;18.83;19.71;17.88;19.33;20.37;20.43;21.75;25.53;24.48;20.81;19.94;24.97;29.46;30.66;30.45;20.18;20.47;20.08;20.54;22.13;23.08;23.34;18.49;17.71;16.59;15.36;17.26;16.78;16.87;19.4;19.67;17.74;18.49;17.77;16.6;18.26;19.18;18.44;18.71;19.32;20.83;19.69;20.36;19.68;18.03;18.46;21.08;17.5;17.97;17.56;18.46;18.75;20.95;19.16;21.02;15.26;16.98;17.49;19.77;16.19;18.32;20.92;18.64;22.33;26.14;27.59;24.38;29.42;33.77;39.93;39.18;39.04;27.95;33.35;32.63;37.51;38.54;42.3;39.02;42.65;87.58;80.36;83.64;72.9;78.0;82.18;83.36;82.69;98.26;101.09;67.76;62.19;66.11;59.12;100.32;92.59;102.8;102.61;84.0;88.7;87.12;91.11;84.79;91.2;81.55;116.6;119.4;119.17;135.91;119.43;121.55;123.53;116.65;105.04;103.28;105.5;102.97;103.42;105.33;109.69;104.93;102.73;97.48;99.19;92.41;90.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;9;8;10;12;6;9;9;10;9;7;9;12;10;12 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJ9_A:TYR.9-.;6ZJ9_A:PHE.10-.;6ZJ9_A:ARG.13-.;6ZJ9_A:GLY.14-.;6ZJ9_A:ARG.15-.;6ZJ9_A:MET.16-.;6ZJ9_A:ILE.19-.;6ZJ9_A:ILE.35-.;6ZJ9_A:PHE.41-.;6ZJ9_A:LYS.45-.;6ZJ9_A:LEU.50-.;6ZJ9_A:PHE.52-.;6ZJ9_A:GLN.53-.;6ZJ9_A:GLN.54-.;6ZJ9_A:VAL.55-.;6ZJ9_A:PRO.56-.;6ZJ9_A:MET.57-.;6ZJ9_A:LEU.65-.;6ZJ9_A:VAL.66-.;6ZJ9_A:GLN.67-.;6ZJ9_A:ARG.69-.;6ZJ9_A:ALA.70-.;6ZJ9_A:ILE.71-.;6ZJ9_A:LEU.72-.;6ZJ9_A:GLU.104-.;6ZJ9_A:LEU.107-.;6ZJ9_A:SER.216-.;6ZJ9_A:ILE.219-.;6ZJ9_A:PHE.220-.;6ZJ9_A:LYS.221-.;6ZJ9_A:PHE.222-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.33;23.55;19.99;21.8;20.51;22.28;25.35;24.56;19.38;23.16;24.44;24.65;21.93;28.9;37.38;25.99;28.47;33.83;30.54;40.36 22.329999923706055;23.549999237060547;19.989999771118164;21.799999237060547;20.510000228881836;22.280000686645508;25.349998474121094;24.559999465942383;19.3799991607666;23.15999984741211;24.440000534057617;24.649999618530273;21.93000030517578;28.899999618530273;37.380001068115234;25.989999771118164;28.469999313354492;33.82999801635742;30.540000915527344;40.36000061035156 20.170000076293945;20.40499973297119;20.41499900817871;20.265000343322754;20.505000114440918;21.20500087738037;21.079999923706055;22.40999984741211;23.549999237060547;23.3100004196167;24.649999618530273;25.71500015258789;25.159998893737793;24.524999618530273;24.260000228881836;35.60499954223633;38.220001220703125;38.52000045776367;31.02999973297119;39.27000045776367 False 20.0 20.0 0.0 0.1490414142608642 0.3968532085418701 2.2 0.23 0.16 4.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 5.0 1933.0 1.3956693693616642 33.42292981677585 26.164999961853027 2.2 2.2 ? 6ZJ9 True 0.07 False False 6ZJ9_GSH_B 6zj9 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zj9__1__1.A_2.A__1.B 6zj9 1 artifact 20 13 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 1.B A 2 6zj9__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -9.711049999999998;5.174799999999999;9.909200000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 13 1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 2.G;1.G A;A 4;4 1.A_67_64;1.A_55_52;1.A_69_66;1.A_54_51;1.A_68_65;2.A_131_128;2.A_101_98;2.A_127_124 1.A_9_6;1.A_14_11;1.A_15_12;1.A_41_38;1.A_45_42;1.A_52_49;1.A_53_50;1.A_54_51;1.A_55_52;1.A_56_53;1.A_66_63;1.A_67_64;1.A_68_65;1.A_69_66;1.A_220_217;1.A_222_219;2.A_97_94;2.A_101_98;2.A_127_124;2.A_131_128 15.0 0.73 12.0 0.88 15.0 Fail GSH -2023895 16 6ZJ9__B__GSH 0.965 0.091 25.97 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.091;0.162;0.082;0.068;0.09;0.1;0.108;0.1;0.101;0.135;0.101;0.091;0.147;0.081;0.092;0.081;0.091;0.106;0.084;0.097;0.088;0.087;0.089;0.107;0.098;0.092;0.271;0.324;0.324;0.601;0.389 -0.82;0.485;-1.158;-0.984;-1.043;-0.656;-0.696;-0.845;-0.666;-0.561;-0.827;-0.855;-0.147;-1.101;-0.898;-0.845;-0.823;-0.735;-1.049;-0.87;-1.072;-0.774;-1.05;-0.716;-0.954;-0.993;2.251;3.334;3.542;5.661;4.768 0.97;0.885;0.972;0.974;0.965;0.985;0.962;0.96;0.918;0.927;0.959;0.964;0.917;0.965;0.973;0.971;0.985;0.944;0.97;0.971;0.976;0.987;0.979;0.965;0.961;0.976;0.779;0.562;0.634;0.543;0.662 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 19.93;23.33;23.66;26.7;20.03;19.83;20.04;20.78;19.66;22.91;20.54;21.62;27.72;31.26;31.46;29.44;39.35;53.52;56.96;64.34;59.95;60.18;61.49;24.14;25.65;24.96;27.36;25.08;25.38;25.18;22.96;25.0;21.89;25.41;24.25;22.08;22.81;22.64;23.33;20.34;20.96;21.2;23.29;25.6;28.13;27.15;26.69;24.73;28.98;19.85;17.68;19.78;17.91;19.15;17.71;18.13;18.68;15.79;17.69;18.97;17.04;17.82;19.34;18.31;18.21;25.65;28.07;29.07;29.16;25.54;27.21;25.85;26.44;35.41;38.81;37.54;31.37;38.22;38.07;39.27;43.85;39.92;45.63;38.97;28.59;35.91;39.95;38.59;33.22;35.44;43.39;47.31;49.09;24.89;25.74;26.17;22.63;24.41;27.77;28.57;25.91;18.16;17.71;19.5;19.54;18.45;17.85;17.24;16.23;15.85;15.18;15.31;20.28;23.53;25.83;24.32;28.14;33.16;45.78;46.96;45.09;22.46;22.46;20.27;19.55;24.97;24.49;24.26;22.45;19.53;19.16;19.56;20.26;20.07;17.5;18.4;17.55;21.07;20.21;21.22;19.11;19.87;21.19;22.41;20.09;18.83;19.71;17.88;19.33;20.37;20.43;21.75;25.53;24.48;20.81;19.94;24.97;29.46;30.66;30.45;20.18;20.47;20.08;20.54;22.13;23.08;23.34;18.49;17.71;16.59;15.36;17.26;16.78;16.87;19.4;19.67;17.74;18.49;17.77;16.6;18.26;19.18;18.44;18.71;19.32;20.83;19.69;20.36;19.68;18.03;18.46;21.08;17.5;17.97;17.56;18.46;18.75;20.95;19.16;21.02;15.26;16.98;17.49;19.77;16.19;18.32;20.92;18.64;22.33;26.14;27.59;24.38;29.42;33.77;39.93;39.18;39.04;27.95;33.35;32.63;37.51;38.54;42.3;39.02;42.65;87.58;80.36;83.64;72.9;78.0;82.18;83.36;82.69;98.26;101.09;67.76;62.19;66.11;59.12;100.32;92.59;102.8;102.61;84.0;88.7;87.12;91.11;84.79;91.2;81.55;116.6;119.4;119.17;135.91;119.43;121.55;123.53;116.65;105.04;103.28;105.5;102.97;103.42;105.33;109.69;104.93;102.73;97.48;99.19;92.41;90.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;. 13;12;12;5;12;9;9;9;12;10;9;12;10;10;8;8;9;9;8;10;12;6;9;9;10;9;7;9;12;10;12 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12 12;11;11;4;11;8;8;8;11;9;8;11;9;9;7;7;8;8;7;9;11;5;8;8;9;8;6;8;11;9;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6ZJ9_A:TYR.9-.;6ZJ9_A:PHE.10-.;6ZJ9_A:ARG.13-.;6ZJ9_A:GLY.14-.;6ZJ9_A:ARG.15-.;6ZJ9_A:MET.16-.;6ZJ9_A:ILE.19-.;6ZJ9_A:ILE.35-.;6ZJ9_A:PHE.41-.;6ZJ9_A:LYS.45-.;6ZJ9_A:LEU.50-.;6ZJ9_A:PHE.52-.;6ZJ9_A:GLN.53-.;6ZJ9_A:GLN.54-.;6ZJ9_A:VAL.55-.;6ZJ9_A:PRO.56-.;6ZJ9_A:MET.57-.;6ZJ9_A:LEU.65-.;6ZJ9_A:VAL.66-.;6ZJ9_A:GLN.67-.;6ZJ9_A:ARG.69-.;6ZJ9_A:ALA.70-.;6ZJ9_A:ILE.71-.;6ZJ9_A:LEU.72-.;6ZJ9_A:GLU.104-.;6ZJ9_A:LEU.107-.;6ZJ9_A:SER.216-.;6ZJ9_A:ILE.219-.;6ZJ9_A:PHE.220-.;6ZJ9_A:LYS.221-.;6ZJ9_A:PHE.222-. 0.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 22.33;23.55;19.99;21.8;20.51;22.28;25.35;24.56;19.38;23.16;24.44;24.65;21.93;28.9;37.38;25.99;28.47;33.83;30.54;40.36 22.329999923706055;23.549999237060547;19.989999771118164;21.799999237060547;20.510000228881836;22.280000686645508;25.349998474121094;24.559999465942383;19.3799991607666;23.15999984741211;24.440000534057617;24.649999618530273;21.93000030517578;28.899999618530273;37.380001068115234;25.989999771118164;28.469999313354492;33.82999801635742;30.540000915527344;40.36000061035156 20.170000076293945;20.40499973297119;20.41499900817871;20.265000343322754;20.505000114440918;21.20500087738037;21.079999923706055;22.40999984741211;23.549999237060547;23.3100004196167;24.649999618530273;25.71500015258789;25.159998893737793;24.524999618530273;24.260000228881836;35.60499954223633;38.220001220703125;38.52000045776367;31.02999973297119;39.27000045776367 False 20.0 20.0 0.0 0.1490414142608642 0.3968532085418701 2.2 0.23 0.16 4.83 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 5.0 1933.0 1.3956693693616642 33.42292981677585 26.164999961853027 2.2 2.2 ? 6ZJ9 True 0.07 False False 6ZJ9_GSH_B 6zj9 2020-06-28 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.2 6zj9__1__1.A_2.A__2.B 6zj9 1 artifact 20 13 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 2.B A 2 6zj9__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 9.711049999999998;-5.174799999999999;9.909200000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 20 13 1.A_101_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_101_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_68_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_54_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 1.A;2.A A;A 1;1 222;222 Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87;Pfam__PF00043,Pfam__PF02798,UniProt__M9ZT87 2.G;1.G A;A 4;4 1.A_131_128;1.A_127_124;1.A_101_98;2.A_67_64;2.A_69_66;2.A_55_52;2.A_54_51;2.A_68_65 1.A_97_94;1.A_101_98;1.A_127_124;1.A_131_128;2.A_9_6;2.A_14_11;2.A_15_12;2.A_41_38;2.A_45_42;2.A_52_49;2.A_53_50;2.A_54_51;2.A_55_52;2.A_56_53;2.A_66_63;2.A_67_64;2.A_68_65;2.A_69_66;2.A_220_217;2.A_222_219 15.0 0.73 12.0 0.88 15.0 Fail GSH -2026440 261 4ISL__H__GSH 0.807 0.239 39.15 1.0 20.0 1.0 A 305.0 H 6.0 . True 0.107;0.087;0.087;0.115;0.104;0.076;0.089;0.119;0.107;0.125;0.167;0.089;0.121;0.111;0.115;0.131;0.155;0.134;0.163;0.123;0.138;0.114;0.112;0.107 -0.835;-0.743;-0.862;-0.569;-0.771;-0.972;-0.709;-0.273;-0.46;-0.278;0.063;-0.709;-0.453;-0.16;-0.569;-0.063;0.286;-0.478;0.257;-0.095;-0.353;-0.584;-0.458;-0.725 0.973;0.975;0.96;0.961;0.961;0.976;0.955;0.959;0.979;0.97;0.853;0.988;0.952;0.962;0.973;0.979;0.979;0.964;0.92;0.973;0.922;0.975;0.968;0.975 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.14;16.94;16.79;17.03;17.21;17.94;19.49;19.69;20.51;16.16;16.24;16.48;16.61;16.48;16.0;16.12;16.32;16.37;16.44;16.27;16.26;16.38;15.87;16.62;16.44;16.59;16.73;16.61;17.29;17.04;15.53;16.06;16.19;16.3;15.97;16.04;13.97;14.61;16.56;17.03;17.58;17.86;16.94;16.3;16.97;15.28;17.85;18.27;18.57;18.6;18.04;18.74;18.95;19.09;19.3;19.32;19.09;18.98;18.89;28.44;28.16;27.99;28.08;28.13;27.91;28.01;27.86;28.17;28.01;28.5;29.09;27.59;27.29;27.15;26.96;27.31;26.84;24.91;24.11;23.82;23.91;24.13;23.77;23.52;23.32;22.89;21.68;21.73;23.06;25.91;29.69;32.45;33.69;34.16;33.72;20.81;20.06;19.54;18.95;20.09;20.25;20.64;19.04;18.63;18.7;18.64;18.5;18.13;17.67;16.4;18.69;19.0;18.68;18.75;19.0;20.83;18.55;18.47;18.72;18.49;18.38;18.55;17.88;18.13;14.43;14.55;14.6;14.5;14.51;15.02;14.71;15.24;15.68;15.6;15.17;15.0;15.16;16.26;16.89;17.77;17.49;16.68;16.37;17.5;17.11;17.6;21.04;21.66;21.43;21.67;21.88;23.99;26.58;27.19;21.07;20.69;20.57;20.78;20.2;20.03;19.36;19.09;20.13;21.84;24.75;26.29;28.06;28.07;28.53;18.59;17.8;17.18;17.3;18.04;18.43;17.48;19.06;16.26;15.89;15.53;15.19;15.81;16.05;16.17;16.2;17.09;16.6;16.24;15.2;15.06;14.77;14.43;14.77;14.76;15.1;14.41;14.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISL_B:GLU.11-.;4ISL_B:PRO.13-.;4ISL_B:TRP.14-.;4ISL_B:LEU.31-.;4ISL_B:ILE.32-.;4ISL_B:SER.33-.;4ISL_B:PRO.34-.;4ISL_B:TYR.109-.;4ISL_B:SER.110-.;4ISL_B:VAL.113-.;4ISL_B:ARG.114-.;4ISL_B:PRO.115-.;4ISL_B:ILE.116-.;4ISL_B:CYS.117-.;4ISL_B:LEU.118-.;4ISL_B:SER.197-.;4ISL_B:VAL.198-.;4ISL_B:GLU.199-.;4ISL_B:ASP.201-.;4ISL_B:GLY.202-.;4ISL_B:ARG.203-.;4ISL_B:ILE.204-.;4ISL_B:PHE.205-.;4ISL_B:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False H . 6.0 20.0 20.0 0.0 False 48.49;48.43;49.28;49.45;50.12;46.48;43.89;41.52;42.12;38.35;36.07;34.11;33.7;35.99;37.15;31.78;29.55;29.19;27.9;29.49 48.4900016784668;48.43000030517578;49.28000259399414;49.45000076293945;50.119998931884766;46.480003356933594;43.88999938964844;41.52000045776367;42.119998931884766;38.349998474121094;36.06999969482422;34.1099967956543;33.70000076293945;35.9900016784668;37.14999771118164;31.780000686645508;29.549999237060547;29.190000534057617;27.899999618530273;29.489999771118164 35.9900016784668;32.45000076293945;35.04999923706055;28.5;36.44000244140625;29.690000534057617;29.190000534057617;28.03499984741211;28.010000228881836;27.899999618530273;21.84000015258789;20.09000015258789;20.40999984741211;20.045000076293945;20.030000686645508;19.22499942779541;19.040000915527344;19.449999809265137;19.0;20.110000610351562 False 20.0 20.0 0.0 0.1759834289550781 0.938016414642334 2.29 0.2318 0.1838 3.34 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.62 1.33 2622.0 1.719333702069953 21.62312024249587 19.81999969482422 2.29 2.29 ? 4ISL True 0.048 False True 4ISL_GSH_H 4isl 2013-01-16 dimeric X-RAY DIFFRACTION hydrolase/hydrolase inhibitor 8.5 2.29 4isl__1__1.B__1.H 4isl 1 artifact 12 6 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.H A 6 4isl__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 23.270500000000002;28.947650000000003;6.70425 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 12 6 1.B_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_117_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.B_204_203;1.B_115_114;1.B_114_113;1.B_203_202;1.B_117_116 1.B_14_13;1.B_32_31;1.B_109_108;1.B_114_113;1.B_115_114;1.B_116_115;1.B_117_116;1.B_118_117;1.B_202_201;1.B_203_202;1.B_204_203;1.B_205_204 15.0 3.1 18.0 1.16 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'O2,C2,N3,CA3'] ['55', '677', '367', '1624'] ['96.17', '103.68', '44.02', '18.72'] ['39.43', '37.08', '32.23', '7.12'] ['1.46', '0.50', '0.10', '0.86'] ['1.82', '3.69', '3.81', '3.33'] ['133.70', '-46.49', '-85.06', '-24.25'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.04', '9.11'] ['1.41', '1.41'] ['O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['7200', '303', '9832'] ['124.09', '112.74', '123.30'] ['2.27', '3.47', '2.49'] ['0.02', '0.40', '0.05'] ['-2.13', '2.41', '-2.11'] ['119.24', '121.13', '118.04'] ['SG2'] ['2.57'] ['0.77'] ['2'] Pass GSH -2026467 288 4ISN__D__GSH 0.82 0.211 47.18 1.0 20.0 1.0 A 301.0 D 4.0 . True 0.112;0.123;0.112;0.14;0.12;0.102;0.111;0.142;0.1;0.136;0.124;0.136;0.165;0.1;0.144;0.137;0.216;0.165;0.111;0.087;0.123;0.127;0.097;0.128 -0.953;-0.391;-0.682;-0.455;-0.768;-0.753;-0.578;-0.19;-0.784;-0.4;-0.788;-0.187;-0.015;-0.64;-0.39;-0.21;0.94;-0.294;-0.728;-0.857;-0.801;-0.651;-1.025;-0.653 0.961;0.958;0.973;0.969;0.968;0.966;0.97;0.928;0.96;0.971;0.955;0.958;0.949;0.981;0.972;0.976;0.977;0.974;0.976;0.977;0.95;0.962;0.969;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.93;37.17;36.33;36.37;37.31;38.15;39.9;40.53;41.03;32.59;32.07;31.63;31.91;32.13;32.48;32.62;30.9;30.31;30.4;30.33;30.01;28.9;28.03;26.89;27.67;26.52;26.35;26.39;25.78;25.95;31.22;31.45;31.92;32.26;31.3;30.87;30.23;29.19;32.15;32.4;32.63;32.78;32.51;32.67;32.34;31.74;32.75;33.09;33.24;33.14;32.95;32.82;33.38;33.3;33.31;33.59;33.39;33.33;33.42;45.84;45.37;45.28;45.3;45.22;45.17;44.87;44.17;44.45;43.9;44.53;44.23;44.89;44.66;44.53;44.62;44.68;44.74;40.32;39.73;39.34;39.12;39.82;39.79;39.42;38.85;38.48;37.79;37.69;38.78;40.5;42.95;44.55;45.74;46.24;46.45;37.02;36.25;35.49;35.4;36.31;36.48;37.19;34.64;34.09;34.03;33.86;34.0;33.62;33.16;33.49;33.64;33.29;33.09;32.83;33.05;33.25;32.79;32.69;32.45;32.49;32.81;33.13;33.62;33.82;30.07;30.25;30.23;30.3;30.54;30.97;30.03;29.98;30.11;29.83;30.12;29.76;29.67;30.58;31.31;31.76;31.68;31.32;31.17;31.8;32.68;32.2;33.5;34.03;34.15;34.18;34.3;34.98;36.63;34.93;34.26;34.27;34.46;34.59;34.39;34.35;33.58;33.45;34.71;36.79;39.92;42.15;43.16;43.3;44.42;32.85;32.33;32.06;31.86;32.52;32.75;31.74;34.98;31.49;31.1;30.81;30.77;31.01;30.98;30.75;30.68;30.71;30.16;29.64;30.55;30.3;30.44;30.48;30.04;29.61;29.04;28.87;28.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;7;8;13;7;8;12;8;9;7;9;7;8;10;9;5;12;9;12;10 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 9;7;14;8;8;6;7;12;6;7;11;7;8;6;8;6;7;9;8;4;11;8;11;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ISN_B:GLU.11-.;4ISN_B:PRO.13-.;4ISN_B:TRP.14-.;4ISN_B:LEU.31-.;4ISN_B:ILE.32-.;4ISN_B:SER.33-.;4ISN_B:PRO.34-.;4ISN_B:TYR.109-.;4ISN_B:SER.110-.;4ISN_B:VAL.113-.;4ISN_B:ARG.114-.;4ISN_B:PRO.115-.;4ISN_B:ILE.116-.;4ISN_B:CYS.117-.;4ISN_B:LEU.118-.;4ISN_B:SER.197-.;4ISN_B:VAL.198-.;4ISN_B:GLU.199-.;4ISN_B:ASP.201-.;4ISN_B:GLY.202-.;4ISN_B:ARG.203-.;4ISN_B:ILE.204-.;4ISN_B:PHE.205-.;4ISN_B:GLN.206-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 56.95;57.03;57.94;58.46;58.01;54.69;51.56;49.13;48.45;45.65;43.0;42.26;42.27;42.43;40.07;41.07;39.03;39.03;38.54;38.03 56.95000076293945;57.029998779296875;57.94000244140625;58.46000289916992;58.0099983215332;54.689998626708984;51.560001373291016;49.12999725341797;48.45000076293945;45.64999771118164;43.0;42.26000213623047;42.27000045776367;42.43000030517578;40.06999969482422;41.06999969482422;39.029998779296875;39.029998779296875;38.540000915527344;38.029998779296875 45.43499946594238;44.709999084472656;45.19499969482422;45.69499969482422;45.0099983215332;43.900001525878906;42.69000053405762;41.43499946594238;40.5;39.029998779296875;37.85500144958496;35.05500030517578;34.980003356933594;36.279998779296875;35.05500030517578;34.349998474121094;33.75;34.46000289916992;35.400001525878906;34.119998931884766 False 20.0 20.0 0.0 0.1739130020141601 0.3119308948516845 2.45 0.2585 0.2101 1.93 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 94.77 0.0 2489.0 1.446880530715335 36.812089243391135 35.34000015258789 2.45 2.45 ? 4ISN True 0.0484 False True 4ISN_GSH_D 4isn 2013-01-16 dimeric X-RAY DIFFRACTION hydrolase/hydrolase inhibitor 8.5 2.45 4isn__1__1.B__1.D 4isn 1 artifact 13 5 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.D A 4 4isn__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 21.54345;28.17215;5.851000000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 13 5 1.B_115_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_114_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_114_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_203_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_204_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.B A 2 241 CATH__2.40.10.10,SCOP2B__8035635,Pfam__PF00089,UniProt__Q9Y5Y6 1.F A 5 1.B_203_202;1.B_204_203;1.B_115_114;1.B_114_113 1.B_13_12;1.B_14_13;1.B_32_31;1.B_109_108;1.B_114_113;1.B_115_114;1.B_116_115;1.B_117_116;1.B_118_117;1.B_202_201;1.B_203_202;1.B_204_203;1.B_205_204 14.0 3.14 18.0 1.2 23.0 ['C1,CA1,CB1,CG1', 'O2,C2,N3,CA3'] ['47', '1624'] ['62.71', '16.51'] ['26.84', '7.27'] ['13.28', '0.03'] ['0.00', '4.80'] ['141.91', '-21.98'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.27', '9.09'] ['1.42', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB1,CG1,CD1', 'O32,C3,CA3'] ['639', '7200', '372', '303'] ['113.38', '124.09', '113.04', '112.74'] ['3.41', '2.27', '2.23', '3.47'] ['0.19', '0.01', '0.00', '0.19'] ['2.21', '-2.68', '-2.00', '2.19'] ['120.90', '118.01', '108.56', '120.36'] Pass GSH -2030919 299 6M1T__C__GSH 0.951 0.115 16.45 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.093;0.081;0.088;0.088;0.088;0.075;0.092;0.078;0.087;0.092;0.098;0.135;0.183;0.137;0.068;0.087;0.131;0.108;0.142;0.098;0.087;0.081;0.114;0.108;0.129;0.115;0.123;0.075;0.103;0.095;0.115;0.108;0.101;0.114;0.137;0.118;0.12;0.085;0.073;0.095;0.09;0.078;0.123;0.132;0.113;0.156;0.099 -0.281;-0.708;-0.378;-0.252;-0.285;-0.435;-0.306;-0.765;-0.343;-0.36;-0.333;0.51;1.65;0.084;-0.861;-0.459;0.392;0.105;-0.06;-0.227;-0.343;-0.428;0.04;0.049;-0.174;0.005;0.331;-0.55;-0.205;-0.385;0.063;-0.094;-0.02;0.075;-0.132;0.218;0.346;-0.411;-0.782;-0.271;-0.243;-0.557;0.415;0.443;0.195;0.841;-0.597 0.978;0.983;0.955;0.933;0.96;0.977;0.968;0.98;0.957;0.968;0.943;0.909;0.843;0.916;0.972;0.956;0.954;0.976;0.975;0.982;0.976;0.955;0.952;0.972;0.963;0.955;0.937;0.967;0.965;0.937;0.963;0.957;0.966;0.968;0.928;0.919;0.909;0.972;0.973;0.971;0.949;0.98;0.968;0.965;0.968;0.935;0.973 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.54;10.21;9.5;8.03;10.48;12.42;12.12;13.17;15.06;13.71;14.6;9.97;11.13;11.38;11.28;11.13;12.22;11.73;13.04;13.41;14.66;14.78;13.44;16.62;15.01;17.29;17.58;19.54;20.78;18.04;16.44;16.51;16.38;16.18;14.6;13.95;11.78;10.16;17.75;21.52;9.42;9.63;9.72;9.68;9.25;9.35;10.3;10.69;11.34;12.27;10.27;10.84;10.47;11.0;10.16;10.63;10.39;9.45;11.45;11.09;10.88;14.23;14.79;13.93;12.55;14.42;15.18;15.61;13.97;15.86;14.67;16.31;18.04;21.49;23.74;20.71;17.28;19.91;22.65;26.83;17.48;16.82;16.79;17.64;25.68;25.53;27.26;35.34;27.07;23.68;23.19;21.26;19.45;26.61;31.11;32.77;35.11;41.12;37.06;43.92;22.55;18.76;18.18;17.03;16.17;13.8;14.22;12.7;13.94;12.09;12.74;20.58;21.52;19.77;17.42;19.22;20.66;19.7;17.25;19.05;19.93;18.0;20.24;24.09;23.1;15.36;14.52;13.25;16.87;12.12;13.26;12.44;11.73;15.58;16.98;20.1;22.29;27.8;12.2;10.85;9.94;11.39;10.58;10.23;10.12;10.3;9.02;9.49;9.56;9.41;9.76;10.25;9.08;10.72;10.95;10.66;10.54;16.29;18.23;15.25;14.65;21.25;26.86;27.79;25.99;13.99;13.48;13.17;11.34;14.74;15.31;16.46;11.63;12.43;11.83;12.83;12.64;13.06;13.14;14.31;14.46;12.61;13.07;14.18;14.07;13.23;15.07;15.45;16.85;14.34;13.72;14.38;12.95;13.58;13.44;12.84;13.52;13.35;13.26;11.32;14.06;11.24;11.98;11.41;11.67;11.64;11.75;11.7;11.67;11.08;11.87;13.06;11.71;11.76;12.11;12.64;12.28;13.01;12.12;13.45;10.2;13.56;13.47;13.92;13.92;10.81;10.94;10.61;9.22;12.33;14.34;16.23;15.53;10.34;11.78;11.82;11.84;15.09;16.6;14.26;14.02;19.64;21.02;28.8;25.16;25.21;23.45;17.24;18.82;18.5;16.56;21.66;23.29;26.74;30.76;32.0;21.42;23.61;22.6;24.1;25.77;28.44;24.29;28.94;32.14;36.87;40.85;32.55;31.28;34.1;30.84;32.54;32.01;33.38;12.91;11.69;10.89;10.15;12.63;13.32;15.07;15.39;17.0;14.56;17.27;17.62;11.91;11.2;11.36;12.55;12.15;12.77;12.27;11.6;12.86;13.44;12.19;13.81;16.86;21.51;23.46;14.67;16.31;15.83;18.47;15.66;16.27;17.28;15.62;17.52;17.37;16.78;19.27;18.14;19.25;12.88;13.25;13.98;9.53;12.5;11.06;9.71;9.61;9.03;8.22;11.22;11.69;12.66;12.61;13.72;13.28;13.46;9.12;10.02;9.4;9.7;10.83;12.07;12.0;13.23;10.05;9.99;9.88;9.59;10.88;11.44;11.57;11.16;12.67;16.84;9.82;10.42;11.62;10.93;10.78;10.93;12.81;16.5;13.03 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;.;.;.;.;.;A;B;.;.;.;.;. 12;9;7;5;6;7;7;9;8;8;9;9;6;12;12;9;7;5;10;8;8;6;9;8;10;9;8;6;9;9;9;9;5;11;10;8;12;13;8;9;15;7;12;9;5;7;10 11;8;6;4;5;6;6;8;7;7;8;8;5;11;11;8;6;4;9;7;7;5;8;7;9;8;7;5;8;8;8;8;4;10;9;7;11;12;7;8;14;6;11;8;4;6;9 11;8;6;4;5;6;6;8;7;7;8;8;5;11;11;8;6;4;9;7;7;5;8;7;9;8;7;5;8;8;8;8;4;10;9;7;11;12;7;8;14;6;11;8;4;6;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6M1T_A:PHE.4-.;6M1T_A:ILE.5-.;6M1T_A:SER.6-.;6M1T_A:GLY.8-.;6M1T_A:ALA.9-.;6M1T_A:CYS.10-.;6M1T_A:SER.11-.;6M1T_A:LEU.12-.;6M1T_A:PRO.14-.;6M1T_A:VAL.30-.;6M1T_A:ASP.31-.;6M1T_A:LEU.32-.;6M1T_A:ALA.33-.;6M1T_A:ARG.35-.;6M1T_A:PHE.43-.;6M1T_A:ASN.47-.;6M1T_A:SER.49-.;6M1T_A:GLY.50-.;6M1T_A:LYS.51-.;6M1T_A:VAL.52-.;6M1T_A:PRO.53-.;6M1T_A:ALA.54-.;6M1T_A:LEU.63-.;6M1T_A:THR.64-.;6M1T_A:GLU.65-.;6M1T_A:ASN.66-.;6M1T_A:PRO.67-.;6M1T_A:ALA.68-.;6M1T_A:ILE.69-.;6M1T_A:LEU.70-.;6M1T_A:LEU.98-.;6M1T_A:LEU.101-.;6M1T_A:GLY.102-.;6M1T_A:HIS.106-.;6M1T_A:LYS.107-.;6M1T_A:VAL.110-.;6M1T_A:PHE.113-.;6M1T_A:TYR.157-.;6M1T_A:VAL.160-.;6M1T_A:MET.161-.;6M1T_A:TRP.164-.;6M1T_B:SER.96-.;6M1T_B:PHE.100-.;6M1T_B:LEU.101-.;6M1T_B:GLY.102-.;6M1T_B:SER.103-.;6M1T_B:GLU.104-. 0.0 0.0 2.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 11.67;12.34;13.09;14.29;13.25;12.53;12.37;12.64;13.32;12.3;14.17;15.13;16.2;14.64;16.62;16.94;20.22;25.76;29.59;31.96 11.670000076293945;12.34000015258789;13.09000015258789;14.289999961853027;13.25;12.529999732971191;12.369999885559082;12.640000343322754;13.320000648498535;12.300000190734863;14.170000076293945;15.130000114440918;16.200000762939453;14.640000343322754;16.6200008392334;16.940000534057617;20.220001220703125;25.760000228881836;29.59000015258789;31.959999084472656 13.140000343322754;13.170000076293945;13.239999771118164;13.229999542236328;13.199999809265137;13.260000228881836;13.989999771118164;14.855000019073486;16.190000534057617;15.099999904632568;15.579999923706055;15.605000019073486;14.600000381469727;15.070000171661377;16.18000030517578;16.6200008392334;16.790000915527344;17.280000686645508;16.979999542236328;19.920000076293945 False 20.0 20.0 0.0 0.2794497013092041 1.1953341960906982 1.9 0.2558 0.2112 4.59 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.13 3.48 3183.0 1.654927403158207 24.424779957645345 22.25500011444092 1.9 1.8 ? 6M1T True 0.0446 False True 6M1T_GSH_C 6m1t 2020-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 6m1t__1__1.A_1.B__1.C 6m1t 1 artifact 24 11 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.C A 2 6m1t__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 10.3802;4.7981;-19.37015 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_157_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_51_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_104_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_103_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.J;1.K A;B 6;6 1.A_51_50;1.A_65_64;1.A_66_65;1.A_52_51;1.A_35_34;1.A_157_156;1.B_103_102;1.B_104_103 1.A_9_8;1.A_10_9;1.A_11_10;1.A_32_31;1.A_35_34;1.A_49_48;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_69_68;1.A_102_101;1.A_106_105;1.A_107_106;1.A_157_156;1.A_164_163;1.B_99_98;1.B_100_99;1.B_103_102;1.B_104_103 15.0 0.67 18.0 0.85 23.0 ['SG2'] ['3.11'] ['0.41'] ['25'] Pass GSH -2030923 303 6M1T__G__GSH 0.939 0.119 20.09 1.0 20.0 1.0 B 301.0 G 2.0 . True 0.092;0.106;0.108;0.101;0.093;0.121;0.101;0.11;0.088;0.1;0.089;0.084;0.101;0.143;0.076;0.085;0.084;0.095;0.131;0.101;0.12;0.098;0.098;0.125;0.102;0.11;0.15;0.147;0.152;0.111;0.127;0.144;0.132;0.186;0.145;0.135;0.132;0.113;0.156;0.134;0.165;0.129;0.107;0.099;0.159;0.101;0.101;0.12;0.075 -0.306;0.021;-0.094;-0.02;-0.682;0.369;-0.251;0.016;-0.252;-0.041;-0.083;-0.45;-0.251;0.706;-0.716;-0.541;-0.631;-0.143;-0.009;-0.095;0.088;-0.199;-0.073;-0.307;-0.138;0.088;0.978;0.779;0.91;-0.428;0.204;0.725;0.611;1.689;0.734;0.51;0.443;0.195;0.841;0.426;0.275;0.462;0.044;-0.127;1.006;-0.044;-0.16;0.224;-0.619 0.963;0.942;0.957;0.966;0.963;0.955;0.966;0.943;0.939;0.939;0.966;0.97;0.962;0.937;0.962;0.961;0.958;0.94;0.932;0.934;0.927;0.933;0.939;0.947;0.957;0.961;0.942;0.95;0.95;0.972;0.954;0.935;0.962;0.966;0.942;0.964;0.965;0.968;0.935;0.954;0.947;0.936;0.939;0.92;0.832;0.971;0.947;0.962;0.969 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.89;14.47;15.06;12.64;14.76;14.95;10.29;11.33;11.48;11.81;11.48;13.29;13.85;14.33;15.74;14.01;15.7;10.81;10.94;10.61;9.22;12.33;14.34;16.23;15.53;10.34;11.78;11.82;11.84;13.54;12.66;13.1;13.1;13.81;15.22;17.72;20.41;16.4;17.14;16.98;17.17;14.14;18.13;21.42;23.43;21.34;25.82;23.59;26.26;16.09;16.57;16.36;16.39;17.45;18.1;19.39;17.68;16.44;18.96;18.04;18.19;18.7;21.22;21.09;20.99;21.0;24.1;19.21;17.58;17.33;17.62;18.34;16.95;18.02;16.79;18.5;21.05;26.38;15.73;15.87;15.13;14.29;17.04;17.22;13.71;15.47;16.15;15.09;15.07;16.4;15.72;17.57;13.78;14.61;18.38;16.87;14.56;14.56;14.02;19.09;17.24;15.59;13.38;17.52;19.62;18.87;15.32;16.08;14.86;14.81;18.0;20.43;19.02;20.08;15.46;16.84;16.93;21.67;17.09;17.83;18.08;18.43;16.4;16.1;17.33;17.27;17.49;20.56;23.1;22.06;22.09;26.27;29.52;35.34;36.43;34.71;33.85;36.88;26.94;23.7;20.44;21.47;21.09;20.76;19.62;18.94;18.23;18.4;18.84;22.73;24.61;24.84;28.51;22.12;24.04;24.34;21.78;22.5;22.31;22.1;21.85;21.64;21.22;19.56;18.34;18.57;18.58;16.42;17.64;18.83;17.43;17.63;19.4;21.26;24.15;29.25;14.62;15.61;14.3;14.03;15.72;15.62;15.95;14.1;13.41;15.6;12.81;12.99;14.54;14.04;15.89;16.41;18.96;15.88;16.25;20.02;19.55;17.68;17.94;20.72;23.35;23.85;25.13;17.62;16.96;15.92;15.37;17.25;18.21;17.1;15.19;14.37;14.14;14.65;15.23;15.48;16.18;15.44;13.54;13.67;14.67;16.9;16.94;16.13;18.74;17.97;21.69;15.11;15.2;15.25;15.5;15.64;15.34;15.77;13.39;13.66;15.83;15.55;14.18;16.24;15.24;15.31;15.73;14.4;14.93;15.31;14.24;13.72;14.05;14.79;14.28;13.89;12.95;11.81;13.24;10.97;11.57;11.12;10.02;11.94;11.67;11.42;12.14;9.12;10.02;9.4;9.7;10.83;12.07;12.0;13.23;10.05;9.99;9.88;9.59;10.88;11.44;11.57;11.16;12.67;16.84;11.93;13.56;14.49;13.78;15.89;18.74;24.76;24.71;23.34;20.68;13.43;16.04;15.13;13.0;17.7;22.4;27.76;32.75;33.13;11.98;14.06;15.26;16.04;16.64;19.55;17.13;17.08;20.25;20.18;22.3;20.59;21.78;23.45;21.52;22.23;23.74;22.74;21.56;25.03;27.94;25.86;26.31;23.75;28.01;32.25;30.99;29.58;29.93;32.38;34.9;32.74;14.0;14.75;13.78;14.34;15.36;14.91;19.13;18.27;20.33;18.42;20.03;24.87;11.12;11.64;12.37;11.6;12.05;13.13;13.08;12.36;13.44;12.99;13.2;13.92;16.59;19.57;24.15;14.66;14.17;15.32;14.64;14.16;13.3;14.61;14.3;15.65;15.12;13.64;16.52;14.76;15.94 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;A;B;.;.;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;9;5;10;12;9;7;5;6;7;7;9;8;8;9;9;6;12;12;9;7;5;10;8;8;6;9;8;10;9;8;6;9;9;9;9;5;7;11;10;8;12;8;8;13;8;9;15 6;11;8;4;9;11;8;6;4;5;6;6;8;7;7;8;8;5;11;11;8;6;4;9;7;7;5;8;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;7;7;12;7;8;14 6;11;8;4;9;11;8;6;4;5;6;6;8;7;7;8;8;5;11;11;8;6;4;9;7;7;5;8;7;9;8;7;5;8;8;8;8;4;6;10;9;7;11;7;7;12;7;8;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 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True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6M1T_A:SER.96-.;6M1T_A:PHE.100-.;6M1T_A:LEU.101-.;6M1T_A:GLY.102-.;6M1T_A:GLU.104-.;6M1T_B:PHE.4-.;6M1T_B:ILE.5-.;6M1T_B:SER.6-.;6M1T_B:GLY.8-.;6M1T_B:ALA.9-.;6M1T_B:CYS.10-.;6M1T_B:SER.11-.;6M1T_B:LEU.12-.;6M1T_B:PRO.14-.;6M1T_B:VAL.30-.;6M1T_B:ASP.31-.;6M1T_B:LEU.32-.;6M1T_B:ALA.33-.;6M1T_B:ARG.35-.;6M1T_B:PHE.43-.;6M1T_B:ASN.47-.;6M1T_B:SER.49-.;6M1T_B:GLY.50-.;6M1T_B:LYS.51-.;6M1T_B:VAL.52-.;6M1T_B:PRO.53-.;6M1T_B:ALA.54-.;6M1T_B:LEU.63-.;6M1T_B:THR.64-.;6M1T_B:GLU.65-.;6M1T_B:ASN.66-.;6M1T_B:PRO.67-.;6M1T_B:ALA.68-.;6M1T_B:ILE.69-.;6M1T_B:LEU.70-.;6M1T_B:LEU.98-.;6M1T_B:LEU.101-.;6M1T_B:GLY.102-.;6M1T_B:SER.103-.;6M1T_B:HIS.106-.;6M1T_B:LYS.107-.;6M1T_B:VAL.110-.;6M1T_B:PHE.113-.;6M1T_B:THR.114-.;6M1T_B:PRO.115-.;6M1T_B:TYR.157-.;6M1T_B:VAL.160-.;6M1T_B:MET.161-.;6M1T_B:TRP.164-. 0.0 0.0 2.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 17.35;17.22;18.72;18.98;19.87;17.19;15.4;18.12;14.11;15.49;16.39;16.43;16.32;16.05;20.09;18.57;24.7;29.03;38.25;33.61 17.349998474121094;17.220001220703125;18.720001220703125;18.979999542236328;19.869998931884766;17.190000534057617;15.399999618530273;18.1200008392334;14.110000610351562;15.489999771118164;16.389999389648438;16.43000030517578;16.31999969482422;16.049999237060547;20.09000015258789;18.56999969482422;24.700000762939453;29.030000686645508;38.25;33.6099967956543 15.565000057220459;16.18000030517578;16.155000686645508;16.389999389648438;15.769999504089355;16.790000915527344;17.31999969482422;17.579999923706055;17.630001068115234;17.720001220703125;17.735000610351562;18.34000015258789;18.100000381469727;17.635001182556152;17.600000381469727;18.43000030517578;18.369999885559082;18.56999969482422;18.579999923706055;18.675000190734863 False 20.0 20.0 0.0 0.281646728515625 1.1953341960906982 1.9 0.2558 0.2112 4.59 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.13 3.48 3183.0 1.654927403158207 24.424779957645345 22.25500011444092 1.9 1.8 ? 6M1T True 0.0446 False True 6M1T_GSH_G 6m1t 2020-02-26 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.9 6m1t__1__1.A_1.B__1.G 6m1t 1 artifact 25 12 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.G B 2 6m1t__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -4.672550000000001;-9.048200000000001;-19.22755 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 25 12 1.A_104_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_104_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_103_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_65_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_35_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_51_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.A;1.B A;B 1;1 201;201 Pfam__PF00043,Pfam__PF13409,UniProt__O30347;Pfam__PF00043,Pfam__PF13409,UniProt__O30347 1.J;1.K A;B 6;6 1.B_66_65;1.B_65_64;1.B_52_51;1.B_35_34;1.B_51_50;1.A_104_103;1.A_103_102 1.A_99_98;1.A_100_99;1.A_103_102;1.A_104_103;1.B_9_8;1.B_10_9;1.B_11_10;1.B_32_31;1.B_35_34;1.B_49_48;1.B_50_49;1.B_51_50;1.B_52_51;1.B_53_52;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_69_68;1.B_102_101;1.B_106_105;1.B_107_106;1.B_110_109;1.B_157_156;1.B_164_163 15.0 0.75 18.0 1.06 23.0 ['O32,C3,CA3,N3'] ['285'] ['140.46'] ['59.97'] ['0.08'] ['4.56'] ['-0.37'] ['CB1,CA1,C1'] ['93'] ['110.30'] ['2.38'] ['0.37'] ['2.20'] ['115.53'] ['HSG'] ['1.56'] ['0.47'] ['13'] Pass GSH -2036393 63 2E7P__F__GSH 0.9 0.136 28.23 1.0 20.0 1.0 A 1001.0 F 3.0 . 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;13;7;5;13;7;12;8;9;9;5;7;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;13;10;5;8;8;13;7;5;13;7;9;12;4;20;20 6;9;12;6;4;12;6;11;7;8;8;4;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;9;4;7;7;12;6;4;12;6;8;11;4;20;20 6;9;12;6;4;12;6;11;7;8;8;4;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;9;4;7;7;12;6;4;12;6;8;11;4;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:SER.26-.;2E7P_A:LYS.27-.;2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:TYR.32-.;2E7P_A:CYS.33-.;2E7P_A:ARG.35-.;2E7P_A:VAL.36-.;2E7P_A:LEU.52-.;2E7P_A:ASP.53-.;2E7P_A:GLY.58-.;2E7P_A:SER.59-.;2E7P_A:GLN.62-.;2E7P_A:ARG.71-.;2E7P_A:GLY.72-.;2E7P_A:THR.73-.;2E7P_A:VAL.74-.;2E7P_A:PRO.75-.;2E7P_A:ASN.76-.;2E7P_A:VAL.77-.;2E7P_A:GLY.85-.;2E7P_A:GLY.86-.;2E7P_A:CYS.87-.;2E7P_A:ASP.88-.;2E7P_A:THR.89-.;2E7P_A:VAL.90-.;2E7P_A:VAL.91-.;2E7P_B:LYS.27-.;2E7P_B:TYR.29-.;2E7P_B:GLN.62-.;2E7P_B:GLY.72-.;2E7P_B:THR.73-.;2E7P_C:THR.28-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:TYR.32-.;2E7P_C:CYS.33-.;2E7P_C:ASN.34-.;2E7P_C:ARG.35-.;2E7P_E:FES..-.;2E7P_G:GSH..-.;2E7P_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63 27.149999618530273;29.59000015258789;26.959999084472656;28.559999465942383;28.8799991607666;26.720001220703125;26.030000686645508;24.75;26.010000228881836;23.40999984741211;27.389999389648438;28.849998474121094;27.510000228881836;28.389999389648438;31.25;25.889999389648438;29.200000762939453;32.380001068115234;32.02000045776367;33.62999725341797 29.899999618530273;29.375;29.375;29.070000648498535;30.049999237060547;28.290000915527344;28.290000915527344;27.664999961853027;27.449999809265137;27.38499927520752;26.959999084472656;27.614999771118164;27.889999389648438;26.399999618530273;25.799999237060547;27.579999923706055;28.010000228881836;28.0;27.984999656677246;28.389999389648438 False 20.0 20.0 0.0 0.1959626674652099 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_F 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.H_1.I 2e7p 1 artifact 98 71 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.F;1.G;1.H;1.I A;A;B;C;D 2;3;3;3;3 2e7p__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -23.907500000000002;47.28315;-8.72915 [SH]=C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 23 15 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_29_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C A;B;C 1;1;1 116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.L;1.J;1.G A;C;A;B 2;4;4;3 1.A_62_60;1.A_74_72;1.A_89_87;1.A_71_69;1.A_87_85;1.A_27_25;1.A_88_86;1.A_29_27 1.A_27_25;1.A_29_27;1.A_30_28;1.A_31_29;1.A_32_30;1.A_33_31;1.A_62_60;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_75_73;1.A_85_83;1.A_86_84;1.A_87_85;1.A_88_86;1.A_89_87;1.B_73_70;1.C_29_27;1.C_30_28;1.C_31_29;1.C_32_30;1.C_34_32 15.0 1.21 18.0 2.71 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.78'] ['37.21'] ['0.94'] ['4.90'] ['156.53'] ['O12,C1', 'CB2,CA2'] ['7199', '34'] ['1.30', '1.53'] ['0.03', '0.01'] ['0.00', '0.01'] ['-2.43', '3.42'] ['1.22', '1.56'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.12', '11.06'] ['-2.24', '12.05'] ['108.62', '127.75'] ['SG2', 'SG2', 'SG2'] ['2.55', '2.87', '3.02'] ['1.04', '0.73', '0.57'] ['0', '9', '21'] Pass GSH -2036394 64 2E7P__G__GSH 0.968 0.078 27.38 1.0 20.0 1.0 B 1002.0 G 3.0 . True 0.137;0.083;0.153;0.159;0.108;0.113;0.111;0.055;0.08;0.1;0.087;0.071;0.076;0.1;0.148;0.153;0.127;0.172;0.15;0.176;0.107;0.115;0.114;0.061;0.053;0.078;0.096;0.07;0.114;0.091;0.129;0.101;0.08;0.161;0.09;0.138;0.119;0.091;0.1;0.122;0.08;0.136 -0.154;-0.545;0.619;0.712;-0.241;-0.67;-0.142;-1.153;-0.595;-0.374;-0.421;-0.921;-1.055;-0.478;0.393;0.147;-0.301;0.956;0.564;1.054;-0.196;-0.222;-0.196;-0.916;-1.051;-0.627;-0.556;-0.915;-0.196;-0.659;-0.451;-0.342;-0.797;1.272;-0.427;0.746;-0.159;-0.833;-0.848;-0.313;-1.035;nan 0.918;0.964;0.949;0.948;0.966;0.959;0.939;0.991;0.978;0.945;0.964;0.984;0.962;0.973;0.937;0.931;0.953;0.982;0.95;0.952;0.97;0.962;0.955;0.986;0.984;0.982;0.96;0.979;0.956;0.981;0.947;0.953;0.962;0.871;0.961;0.989;0.977;0.965;0.981;0.965;0.961;0.9 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.54;32.9;32.96;32.75;33.79;32.89;33.08;32.09;33.36;33.36;33.3;32.74;32.75;32.5;33.87;30.96;29.49;28.83;29.14;29.51;28.33;27.73;27.38;26.32;25.74;25.52;25.62;25.67;28.0;22.21;21.98;22.12;22.2;22.08;21.84;22.14;21.98;21.9;21.94;21.45;22.06;21.83;24.9;29.89;21.09;21.36;21.46;21.25;19.86;20.22;25.16;22.03;25.47;20.89;22.37;23.18;21.72;21.84;21.17;20.37;21.69;24.72;21.49;21.01;20.99;20.4;20.88;21.67;21.21;21.23;21.62;23.82;24.5;24.51;25.93;23.57;24.93;28.01;21.29;21.89;22.68;22.65;21.96;24.95;22.8;23.3;23.87;22.99;23.37;26.41;26.6;27.85;23.88;26.14;24.82;25.18;25.74;29.02;30.36;36.74;39.16;38.04;40.07;23.84;23.79;24.29;22.63;24.03;23.77;25.04;29.98;30.64;31.54;31.69;30.15;30.46;28.72;27.68;31.98;30.87;31.39;30.83;30.65;29.72;31.28;31.15;29.98;31.04;29.93;29.73;28.95;30.42;29.4;28.22;25.43;26.1;26.96;25.42;29.44;28.55;28.41;27.89;28.01;26.96;27.02;26.87;27.65;28.01;27.14;25.52;24.59;24.31;23.48;25.29;25.02;23.97;24.04;23.22;23.22;22.43;23.36;23.41;23.19;23.32;23.88;23.62;22.1;23.88;25.91;28.21;25.78;23.63;23.77;23.58;23.71;23.62;24.79;22.3;26.14;26.95;26.54;26.17;26.29;26.75;26.93;26.73;26.15;25.73;25.59;25.93;25.85;26.19;24.92;24.88;24.3;23.12;25.17;28.06;28.14;31.83;23.42;24.02;23.04;23.61;24.43;23.99;25.47;23.06;23.49;23.63;23.87;24.22;23.18;22.58;22.79;22.38;23.44;21.99;22.88;23.66;22.78;23.78;23.69;23.76;21.89;24.86;26.21;28.64;28.14;29.73;23.97;23.71;23.43;23.61;24.45;23.5;22.22;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;24.58;22.14;21.9;21.98;22.26;27.01;22.53;21.28;21.62;21.48;18.35;19.84;18.2;19.14;19.34;21.83;18.26;19.38;19.28;19.34;19.95;24.38;27.66;24.34;20.38;19.82;19.72;19.06;19.7;20.97;23.7;26.6;29.45;27.36;29.1;18.24;18.52;18.7;19.0;18.03;16.96;19.39;22.73;24.93;18.79;19.85;20.13;19.24;20.59;20.47;23.14;27.71;25.98;23.34;24.04;24.83;24.7;25.32;24.29;26.93;26.82;27.65;27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;8;8;7;10;13;7;5;13;7;9;12;8;9;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;8;13;7;5;7;9;12;10;10;10;20 11;4;7;7;6;9;12;6;4;12;6;8;11;7;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;7;12;6;4;6;8;11;9;9;9;20 11;4;7;7;6;9;12;6;4;12;6;8;11;7;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;7;12;6;4;6;8;11;9;9;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:ARG.71-.;2E7P_A:GLY.72-.;2E7P_A:THR.73-.;2E7P_A:VAL.74-.;2E7P_B:SER.26-.;2E7P_B:LYS.27-.;2E7P_B:TYR.29-.;2E7P_B:CYS.30-.;2E7P_B:GLY.31-.;2E7P_B:TYR.32-.;2E7P_B:CYS.33-.;2E7P_B:ASN.34-.;2E7P_B:ARG.35-.;2E7P_B:VAL.36-.;2E7P_B:LEU.52-.;2E7P_B:GLN.62-.;2E7P_B:ARG.71-.;2E7P_B:GLY.72-.;2E7P_B:THR.73-.;2E7P_B:VAL.74-.;2E7P_B:PRO.75-.;2E7P_B:ASN.76-.;2E7P_B:VAL.77-.;2E7P_B:GLY.85-.;2E7P_B:GLY.86-.;2E7P_B:CYS.87-.;2E7P_B:ASP.88-.;2E7P_B:THR.89-.;2E7P_B:VAL.90-.;2E7P_B:VAL.91-.;2E7P_C:LYS.27-.;2E7P_C:THR.28-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:CYS.33-.;2E7P_C:ASN.34-.;2E7P_C:ARG.35-.;2E7P_C:LYS.37-.;2E7P_C:GLN.38-.;2E7P_C:GLU.51-.;2E7P_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 23.7;23.15;22.81;21.48;24.26;24.65;26.1;26.3;26.41;25.25;26.84;27.18;24.78;30.74;35.93;28.29;28.03;32.5;35.02;34.13 23.700000762939453;23.149999618530273;22.809999465942383;21.479999542236328;24.260000228881836;24.649999618530273;26.100000381469727;26.299999237060547;26.40999984741211;25.25;26.84000015258789;27.18000030517578;24.780000686645508;30.740001678466797;35.93000030517578;28.290000915527344;28.030000686645508;32.5;35.02000045776367;34.12999725341797 25.889999389648438;25.93000030517578;25.520000457763672;25.040000915527344;25.420000076293945;25.789999961853027;25.475000381469727;25.270000457763672;25.369998931884766;24.899999618530273;24.864998817443848;26.065000534057617;26.199999809265137;24.040000915527344;23.56999969482422;26.70500087738037;27.65999984741211;27.18000030517578;26.40999984741211;27.949999809265137 False 20.0 20.0 0.0 0.1892507076263427 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_G 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.H_1.I 2e7p 1 artifact 98 71 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.F;1.G;1.H;1.I A;A;B;C;D 2;3;3;3;3 2e7p__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -27.442949999999996;46.38105;-15.66335 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 17 1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_32_type:hydrophobic_contacts;1.B_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_73_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_34_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.C_34_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.C_34_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True 1.A;1.B;1.C A;B;C 1;1;1 116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C A;B;C 1;1;1 116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.F;1.L;1.J;1.K A;C;A;B 3;4;4;4 1.B_87_84;1.B_88_85;1.B_62_59;1.B_27_24;1.B_71_68;1.B_89_86;1.B_32_29;1.B_74_71;1.A_73_71;1.C_34_32 1.A_73_71;1.B_27_24;1.B_29_26;1.B_30_27;1.B_31_28;1.B_32_29;1.B_33_30;1.B_62_59;1.B_71_68;1.B_72_69;1.B_73_70;1.B_74_71;1.B_75_72;1.B_85_82;1.B_86_83;1.B_87_84;1.B_88_85;1.B_89_86;1.C_28_26;1.C_29_27;1.C_34_32 15.0 0.97 18.0 1.44 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['65.00'] ['37.83'] ['1.63'] ['4.90'] ['157.22'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['34', '85', '366', '34'] ['111.28', '109.76', '116.54', '114.19'] ['1.43', '2.06', '2.02', '1.12'] ['0.46', '0.01', '0.08', '0.18'] ['-2.00', '-2.38', '2.19', '-2.92'] ['108.43', '104.85', '120.95', '110.91'] ['SG2', 'CB2'] ['2.74', '2.20'] ['0.72', '0.55'] ['10', '22'] Pass GSH -2036395 65 2E7P__H__GSH 0.927 0.122 25.0 1.0 20.0 1.0 C 1000.0 H 3.0 . True 0.078;0.166;0.106;0.099;0.113;0.14;0.162;0.156;0.1;0.129;0.08;0.161;0.09;0.137;0.138;0.148;0.096;0.089;0.129;0.093;0.12;0.099;0.139;0.131;0.127;0.134;0.095;0.079;0.058;0.088;0.073;0.142;0.088;0.141;0.129;0.099;0.092;0.081;0.067;0.109;0.143;0.231;0.136;0.103 -0.839;1.387;-0.157;-0.395;0.174;0.175;0.216;0.738;-0.378;-0.451;-0.797;1.272;-0.427;0.408;0.746;0.49;-0.655;-0.662;-0.209;-0.804;0.079;-0.379;0.308;0.224;-0.032;0.208;-0.342;-0.612;-1.085;-0.677;-0.86;0.369;-0.72;-0.286;0.239;-0.395;-0.515;-0.921;-0.815;-0.194;0.389;nan;nan;nan 0.965;0.871;0.938;0.957;0.978;0.981;0.911;0.978;0.974;0.947;0.962;0.871;0.961;0.953;0.989;0.976;0.951;0.958;0.939;0.977;0.986;0.956;0.978;0.971;0.984;0.982;0.988;0.978;0.99;0.952;0.982;0.968;0.978;0.97;0.956;0.944;0.963;0.979;0.981;0.956;0.971;0.957;0.9;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.5;27.35;26.39;27.47;27.29;27.99;28.29;27.16;28.59;25.68;28.1;30.61;26.32;24.1;23.41;22.58;23.32;27.97;23.53;21.73;22.54;21.79;22.68;23.15;23.12;22.65;25.37;27.66;31.99;25.31;31.65;30.72;30.61;33.29;21.93;22.72;21.62;23.11;22.74;23.1;20.46;21.41;21.59;21.91;21.35;22.39;23.53;24.9;21.78;24.22;23.64;23.3;23.89;28.94;28.69;38.94;42.08;42.25;43.09;22.44;22.26;21.85;21.16;22.65;22.1;22.74;22.63;21.68;23.79;24.13;21.98;21.62;22.54;22.37;22.75;21.33;23.78;23.69;23.76;21.89;24.86;26.21;28.64;28.14;29.73;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;24.58;22.14;21.9;21.98;22.26;27.01;22.53;21.28;21.62;21.48;21.73;20.96;20.1;18.34;23.27;25.41;27.08;23.52;30.01;28.7;29.62;32.27;18.35;19.84;18.2;19.14;19.34;21.83;18.8;19.41;18.35;20.15;19.94;20.33;18.07;25.23;26.72;27.34;28.28;26.37;27.16;24.34;25.07;28.11;29.09;29.94;30.19;29.25;28.33;25.65;30.38;28.8;28.14;28.24;27.36;28.77;26.76;30.27;30.37;30.88;24.61;24.49;24.26;25.26;24.32;23.38;23.8;23.7;25.29;22.07;20.12;23.84;23.22;23.36;22.84;21.69;20.64;21.01;20.7;21.08;20.69;18.87;20.12;19.68;19.24;19.62;20.08;19.8;19.12;18.35;18.71;18.91;19.59;18.07;18.01;18.33;19.52;20.23;20.09;20.13;20.1;22.29;22.26;19.96;20.99;21.23;22.22;22.9;22.03;19.74;21.0;23.19;21.46;21.59;22.15;20.23;20.16;19.96;20.01;20.39;19.34;18.58;17.61;19.41;22.08;19.87;21.7;22.62;22.37;21.54;25.91;29.6;31.88;22.85;23.76;23.74;24.12;24.68;25.58;25.2;22.67;21.7;21.53;20.81;22.41;20.06;22.09;21.73;22.51;23.27;24.5;22.04;23.75;18.55;22.32;22.85;22.53;21.78;24.39;24.63;23.21;24.6;25.28;23.52;24.4;24.29;25.09;25.32;26.71;26.22;26.88;30.63;30.51;30.07;32.99;25.09;25.22;25.23;25.25;26.48;26.19;27.55;26.1;29.27;28.18;29.74;30.68;22.15;24.39;23.94;23.61;25.23;29.86;24.85;25.11;25.22;25.09;24.41;24.7;27.41;26.58;27.99;26.6;27.24;27.39;28.04;26.33;25.46;24.79;24.66;26.5;26.88;25.62;24.02;22.87;23.61;23.55;22.72;21.83;21.55;2.0;2.0;30.48;27.58;27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63;32.55;32.64;32.17;30.43;33.78;30.98;28.78;27.34;28.2;24.15;24.37;24.51;21.67;25.86;34.06;23.17;28.07;31.37;30.19;36.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;5;13;7;9;12;12;7;10;13;7;5;13;7;8;9;9;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;13;13;7;10;5;8;8;4;20;20 12;6;4;12;6;8;11;11;6;9;12;6;4;12;6;7;8;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;12;6;9;4;7;7;4;20;20 12;6;4;12;6;8;11;11;6;9;12;6;4;12;6;7;8;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;12;6;9;4;7;7;4;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:TYR.32-.;2E7P_A:CYS.33-.;2E7P_A:ASN.34-.;2E7P_A:ARG.35-.;2E7P_C:PHE.25-.;2E7P_C:SER.26-.;2E7P_C:LYS.27-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:TYR.32-.;2E7P_C:CYS.33-.;2E7P_C:VAL.36-.;2E7P_C:LEU.52-.;2E7P_C:ASP.53-.;2E7P_C:GLN.62-.;2E7P_C:ARG.71-.;2E7P_C:GLY.72-.;2E7P_C:THR.73-.;2E7P_C:VAL.74-.;2E7P_C:PRO.75-.;2E7P_C:ASN.76-.;2E7P_C:VAL.77-.;2E7P_C:GLY.85-.;2E7P_C:GLY.86-.;2E7P_C:CYS.87-.;2E7P_C:ASP.88-.;2E7P_C:THR.89-.;2E7P_C:VAL.90-.;2E7P_C:VAL.91-.;2E7P_D:LYS.27-.;2E7P_D:TYR.29-.;2E7P_D:TYR.32-.;2E7P_D:SER.59-.;2E7P_D:GLN.62-.;2E7P_D:GLY.72-.;2E7P_D:THR.73-.;2E7P_D:VAL.74-.;2E7P_E:FES..-.;2E7P_F:GSH..-.;2E7P_I:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 23.94;25.14;24.57;21.59;26.44;24.39;22.08;20.93;19.52;21.28;23.48;26.61;27.24;23.13;27.67;23.32;25.36;30.17;29.42;33.73 23.940000534057617;25.14000129699707;24.56999969482422;21.59000015258789;26.440000534057617;24.389999389648438;22.079999923706055;20.93000030517578;19.520000457763672;21.280000686645508;23.479999542236328;26.610000610351562;27.240001678466797;23.130001068115234;27.670000076293945;23.31999969482422;25.35999870300293;30.170000076293945;29.420000076293945;33.72999954223633 23.610000610351562;23.15000057220459;22.079999923706055;21.73000144958496;22.079999923706055;23.22000026702881;22.985000610351562;23.369998931884766;24.585000038146973;23.520000457763672;24.539999961853027;25.434999465942383;24.3799991607666;24.389999389648438;24.295000076293945;26.31999969482422;26.550000190734863;25.760000228881836;25.649999618530273;26.34999942779541 False 20.0 20.0 0.0 0.2107338905334472 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_H 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.H_1.I 2e7p 1 artifact 98 71 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.F;1.G;1.H;1.I A;A;B;C;D 2;3;3;3;3 2e7p__1__1.H 1 H GSH SMALLMOLECULE cofactor 11 -12.12085;41.30400000000001;-10.184000000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 21 17 1.C_62_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.C_88_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_32_type:hydrophobic_contacts;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.C;1.D A;C;D 1;1;1 116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.I;1.E;1.M;1.J;1.L D;A;D;A;C 3;2;4;4;4 1.C_87_85;1.C_88_86;1.C_62_60;1.C_27_25;1.C_71_69;1.C_89_87;1.C_32_30;1.C_74_72 1.A_29_27;1.A_30_28;1.A_31_29;1.A_32_30;1.C_27_25;1.C_29_27;1.C_30_28;1.C_31_29;1.C_32_30;1.C_62_60;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_75_73;1.C_85_83;1.C_86_84;1.C_87_85;1.C_88_86;1.C_89_87;1.D_73_66 15.0 1.22 18.0 2.58 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.01'] ['3.37'] ['1.56'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['10.60'] ['11.65'] ['127.29'] ['HSG', 'HSG', 'SG2', 'SG2', 'SG2'] ['1.23', '1.13', '2.75', '2.90', '2.98'] ['0.86', '0.66', '0.83', '0.69', '0.62'] ['3', '16', '5', '15', '17'] Pass GSH -2036396 66 2E7P__I__GSH 0.954 0.103 29.03 1.0 20.0 1.0 D 1003.0 I 3.0 . True 0.101;0.101;0.078;0.166;0.106;0.14;0.15;0.087;0.08;0.137;0.093;0.12;0.099;0.139;0.137;0.141;0.129;0.1;0.097;0.099;0.104;0.16;0.123;0.153;0.08;0.092;0.081;0.102;0.067;0.109;0.143;0.146;0.127;0.135;0.178;0.152;0.119;0.149;0.115;0.176;0.103;0.122 -0.834;-0.342;-0.839;1.387;-0.157;0.175;-0.163;-0.94;-0.797;0.408;-0.804;0.079;-0.379;0.308;0.255;-0.286;0.239;-0.124;-0.309;-0.395;-0.032;0.186;-0.014;0.494;-0.799;-0.515;-0.921;-0.671;-0.815;-0.194;0.389;0.487;-0.032;0.228;1.057;0.619;0.311;0.251;-0.083;1.054;-0.417;nan 0.953;0.936;0.965;0.871;0.938;0.981;0.977;0.969;0.962;0.953;0.977;0.986;0.956;0.978;0.969;0.97;0.956;0.979;0.963;0.944;0.986;0.83;0.953;0.976;0.982;0.963;0.979;0.957;0.981;0.956;0.971;0.978;0.969;0.977;0.967;0.963;0.894;0.883;0.929;0.85;0.958;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.5;27.02;27.62;26.57;27.42;26.66;27.22;28.31;30.96;27.64;27.99;27.93;27.36;29.1;28.8;28.65;27.5;27.35;26.39;27.47;27.29;27.99;28.29;27.16;28.59;25.68;28.1;30.61;26.32;24.1;23.41;22.58;23.32;27.97;23.53;21.73;22.54;21.79;20.46;21.41;21.59;21.91;21.35;22.39;23.53;24.9;22.68;23.05;22.62;21.56;22.95;23.57;26.55;26.46;28.0;32.84;33.93;35.19;35.2;33.42;32.77;30.95;30.78;30.17;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;21.73;20.96;20.1;18.34;23.27;25.41;27.08;23.52;30.01;28.7;29.62;32.27;24.61;24.49;24.26;25.26;24.32;23.38;23.8;23.7;25.29;22.07;20.12;23.84;23.22;23.36;22.84;21.69;20.64;21.01;20.7;21.08;20.69;18.87;20.12;19.68;19.24;19.62;20.08;19.8;19.12;22.83;22.45;22.6;23.27;22.1;24.45;22.32;22.85;22.53;21.78;24.39;24.63;23.21;24.6;25.28;23.52;24.4;24.29;25.09;25.32;26.71;26.22;26.88;30.63;30.51;30.07;32.99;24.12;23.47;23.26;23.16;23.22;26.04;24.18;23.61;24.9;24.1;25.09;25.22;25.23;25.25;26.48;26.19;27.55;26.1;29.27;28.18;29.74;30.68;24.83;24.18;25.15;25.11;23.44;24.88;30.21;32.47;31.58;31.95;31.97;35.6;36.36;46.2;49.05;47.17;50.6;31.26;31.19;31.22;31.3;32.18;33.05;30.49;21.96;21.18;22.04;21.38;21.08;21.73;21.37;20.77;22.71;23.21;23.6;22.77;23.11;24.74;21.21;26.57;22.15;24.39;23.94;23.61;25.23;29.86;24.85;25.11;25.22;25.09;24.41;24.7;27.41;26.58;27.99;26.51;27.15;26.97;27.12;27.68;27.04;28.33;31.01;33.89;32.55;34.12;26.6;27.24;27.39;28.04;26.33;25.46;24.79;24.66;26.5;26.88;25.62;24.02;22.87;23.61;23.55;22.72;21.83;21.55;23.91;24.0;25.25;25.3;23.7;23.07;24.02;26.41;26.69;27.15;26.19;26.27;27.69;28.82;23.82;28.11;28.39;29.44;28.36;29.01;28.47;30.15;34.9;34.16;33.73;33.42;33.56;33.06;33.85;33.14;34.08;35.0;36.43;36.48;34.11;35.17;38.07;39.83;40.05;40.14;40.41;42.82;43.78;46.37;40.54;41.41;41.71;41.71;41.04;43.03;42.74;41.83;42.27;44.29;44.46;41.83;41.49;40.15;45.46;46.95;48.04;48.03;46.91;47.54;47.48;23.94;25.14;24.57;21.59;26.44;24.39;22.08;20.93;19.52;21.28;23.48;26.61;27.24;23.13;27.67;23.32;25.36;30.17;29.42;33.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;13;7;5;9;10;10;13;13;12;5;8;8;7;10;13;7;5;13;7;12;8;9;9;7;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;20 9;7;12;6;4;8;9;9;12;12;11;4;7;7;6;9;12;6;4;12;6;11;7;8;8;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;20 9;7;12;6;4;8;9;9;12;12;11;4;7;7;6;9;12;6;4;12;6;11;7;8;8;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:LYS.27-.;2E7P_A:THR.28-.;2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:ASN.34-.;2E7P_A:LYS.37-.;2E7P_A:GLU.51-.;2E7P_C:TYR.29-.;2E7P_C:TYR.32-.;2E7P_C:ARG.71-.;2E7P_C:GLY.72-.;2E7P_C:THR.73-.;2E7P_C:VAL.74-.;2E7P_D:SER.26-.;2E7P_D:LYS.27-.;2E7P_D:TYR.29-.;2E7P_D:CYS.30-.;2E7P_D:GLY.31-.;2E7P_D:TYR.32-.;2E7P_D:CYS.33-.;2E7P_D:ARG.35-.;2E7P_D:VAL.36-.;2E7P_D:LEU.52-.;2E7P_D:ASP.53-.;2E7P_D:SER.59-.;2E7P_D:GLN.62-.;2E7P_D:ARG.71-.;2E7P_D:GLY.72-.;2E7P_D:THR.73-.;2E7P_D:VAL.74-.;2E7P_D:PRO.75-.;2E7P_D:ASN.76-.;2E7P_D:VAL.77-.;2E7P_D:GLY.85-.;2E7P_D:GLY.86-.;2E7P_D:CYS.87-.;2E7P_D:ASP.88-.;2E7P_D:THR.89-.;2E7P_D:VAL.90-.;2E7P_D:VAL.91-.;2E7P_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 32.55;32.64;32.17;30.43;33.78;30.98;28.78;27.34;28.2;24.15;24.37;24.51;21.67;25.86;34.06;23.17;28.07;31.37;30.19;36.29 32.54999923706055;32.63999938964844;32.16999816894531;30.43000030517578;33.78000259399414;30.979999542236328;28.780000686645508;27.34000015258789;28.200000762939453;24.149999618530273;24.369998931884766;24.510000228881836;21.670000076293945;25.85999870300293;34.060001373291016;23.170000076293945;28.06999969482422;31.369998931884766;30.190000534057617;36.290000915527344 30.43000030517578;28.55500030517578;30.08500099182129;28.780000686645508;32.54999923706055;27.5;27.374999046325684;26.434999465942383;26.665000915527344;25.949999809265137;26.040000915527344;25.6200008392334;25.459999084472656;24.899999618530273;25.539999961853027;25.020000457763672;24.84500026702881;25.020000457763672;24.61500072479248;25.14000129699707 False 20.0 20.0 0.0 0.1838722229003906 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_I 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__1__1.A_1.B_1.C_1.D__1.E_1.F_1.G_1.H_1.I 2e7p 1 artifact 98 71 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.B;1.C;1.D A;B;C;D 1;1;1;1 116;116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.F;1.G;1.H;1.I A;A;B;C;D 2;3;3;3;3 2e7p__1__1.I 1 I GSH SMALLMOLECULE cofactor 11 -12.511999999999997;35.74315;-5.140750000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 21 19 1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_88_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_29_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_32_type:hydrophobic_contacts;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_27_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:Nam__protisdon:True;1.A_29_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:False 1.A;1.D A;D 1;1 116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.A;1.C;1.D A;C;D 1;1;1 116;116;116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1;CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.H;1.M;1.J C;D;A 3;4;4 1.D_71_64;1.D_74_67;1.D_62_55;1.D_27_20;1.D_32_25;1.D_88_81;1.D_87_80;1.D_29_22;1.A_34_32;1.A_29_27 1.A_28_26;1.A_29_27;1.A_30_28;1.A_34_32;1.C_73_71;1.D_27_20;1.D_29_22;1.D_30_23;1.D_31_24;1.D_32_25;1.D_62_55;1.D_71_64;1.D_72_65;1.D_73_66;1.D_74_67;1.D_75_68;1.D_85_78;1.D_86_79;1.D_87_80;1.D_88_81;1.D_89_82 15.0 0.95 18.0 1.53 23.0 ['CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['367', '116'] ['61.01', '76.77'] ['25.91', '38.68'] ['2.83', '6.26'] ['0.54', '2.59'] ['144.09', '158.95'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['2.63', '2.38'] ['-3.52', '-4.87'] ['106.26', '108.72'] ['HB23'] ['2.51'] ['0.50'] ['27'] Pass GSH -2036398 68 2E7P__F__GSH 0.9 0.136 28.23 1.0 20.0 1.0 A 1001.0 F 3.0 . True 0.108;0.101;0.078;0.166;0.106;0.099;0.113;0.162;0.133;0.122;0.149;0.105;0.152;0.11;0.137;0.083;0.153;0.159;0.093;0.135;0.113;0.143;0.103;0.097;0.085;0.123;0.118;0.143;0.113;0.111;0.153;0.172;0.15;0.101;0.08;0.161;0.09;0.137;0.138;0.119;0.091;0.231;0.078;0.122 -0.241;-0.834;-0.839;1.387;-0.157;-0.395;0.174;0.216;0.188;-0.131;0.251;-0.174;0.511;-0.491;-0.154;-0.545;0.619;0.712;-0.441;0.095;-0.216;0.467;-0.207;-0.192;-0.723;0.065;-0.115;0.389;-0.67;-0.142;0.147;0.956;0.564;-0.342;-0.797;1.272;-0.427;0.408;0.746;-0.159;-0.833;nan;nan;nan 0.958;0.953;0.965;0.871;0.938;0.957;0.978;0.911;0.978;0.926;0.943;0.914;0.912;0.929;0.918;0.964;0.949;0.948;0.97;0.959;0.967;0.935;0.961;0.953;0.949;0.965;0.948;0.945;0.959;0.939;0.931;0.982;0.95;0.953;0.962;0.871;0.961;0.953;0.989;0.977;0.965;0.957;0.968;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.86;27.35;27.43;28.7;26.81;27.49;26.5;27.02;27.62;26.57;27.42;26.66;27.22;28.31;30.96;27.5;27.35;26.39;27.47;27.29;27.99;28.29;27.16;28.59;25.68;28.1;30.61;26.32;24.1;23.41;22.58;23.32;27.97;23.53;21.73;22.54;21.79;22.68;23.15;23.12;22.65;25.37;27.66;31.99;25.31;31.65;30.72;30.61;33.29;21.93;22.72;21.62;23.11;22.74;23.1;21.78;24.22;23.64;23.3;23.89;28.94;28.69;38.94;42.08;42.25;43.09;23.98;24.39;23.17;22.36;25.44;27.51;27.51;36.61;37.42;38.98;39.18;37.47;35.91;32.58;36.17;40.52;42.38;44.13;44.82;42.0;40.65;37.53;43.66;42.79;41.93;40.78;39.65;40.75;41.09;39.81;39.58;41.49;44.19;35.99;36.03;35.31;33.9;35.82;38.47;39.06;41.54;37.04;33.54;32.9;32.96;32.75;33.79;32.89;33.08;32.09;33.36;33.36;33.3;32.74;32.75;32.5;33.87;30.96;29.49;28.83;29.14;29.51;28.33;27.73;27.38;26.32;25.74;25.52;25.62;25.67;28.0;25.17;24.79;25.17;23.44;24.23;25.0;24.61;26.0;27.47;27.39;29.01;26.71;28.37;30.86;27.88;29.06;29.82;30.8;30.01;30.53;28.98;29.02;33.27;32.08;30.87;31.18;30.55;30.23;29.52;29.9;29.12;29.18;29.49;29.26;28.66;28.03;30.03;31.19;30.7;30.38;31.38;34.72;37.93;37.31;31.94;33.22;33.0;32.78;33.71;36.85;34.12;33.04;33.29;34.26;34.26;33.24;33.64;31.59;34.45;35.92;37.46;38.22;36.14;35.48;34.97;22.14;21.98;21.9;21.94;21.45;22.06;21.83;24.9;29.89;21.09;21.36;21.46;21.25;19.86;20.22;25.16;22.03;25.47;20.89;22.37;23.18;31.98;30.87;31.39;30.83;30.65;29.72;31.28;31.15;29.98;29.44;28.55;28.41;27.89;28.01;26.96;27.02;26.87;27.65;28.01;27.14;23.97;23.71;23.43;23.61;24.45;23.5;22.22;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;24.58;22.14;21.9;21.98;22.26;27.01;22.53;21.28;21.62;21.48;21.73;20.96;20.1;18.34;23.27;25.41;27.08;23.52;30.01;28.7;29.62;32.27;18.35;19.84;18.2;19.14;19.34;21.83;18.26;19.38;19.28;19.34;19.95;24.38;27.66;24.34;20.38;19.82;19.72;19.06;19.7;20.97;23.7;26.6;29.45;27.36;29.1;2.0;2.0;30.48;27.58;23.7;23.15;22.81;21.48;24.26;24.65;26.1;26.3;26.41;25.25;26.84;27.18;24.78;30.74;35.93;28.29;28.03;32.5;35.02;34.13;23.94;25.14;24.57;21.59;26.44;24.39;22.08;20.93;19.52;21.28;23.48;26.61;27.24;23.13;27.67;23.32;25.36;30.17;29.42;33.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;10;13;7;5;13;7;12;8;9;9;5;7;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;13;10;5;8;8;13;7;5;13;7;9;12;4;20;20 6;9;12;6;4;12;6;11;7;8;8;4;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;9;4;7;7;12;6;4;12;6;8;11;4;20;20 6;9;12;6;4;12;6;11;7;8;8;4;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;9;4;7;7;12;6;4;12;6;8;11;4;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:SER.26-.;2E7P_A:LYS.27-.;2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:TYR.32-.;2E7P_A:CYS.33-.;2E7P_A:ARG.35-.;2E7P_A:VAL.36-.;2E7P_A:LEU.52-.;2E7P_A:ASP.53-.;2E7P_A:GLY.58-.;2E7P_A:SER.59-.;2E7P_A:GLN.62-.;2E7P_A:ARG.71-.;2E7P_A:GLY.72-.;2E7P_A:THR.73-.;2E7P_A:VAL.74-.;2E7P_A:PRO.75-.;2E7P_A:ASN.76-.;2E7P_A:VAL.77-.;2E7P_A:GLY.85-.;2E7P_A:GLY.86-.;2E7P_A:CYS.87-.;2E7P_A:ASP.88-.;2E7P_A:THR.89-.;2E7P_A:VAL.90-.;2E7P_A:VAL.91-.;2E7P_B:LYS.27-.;2E7P_B:TYR.29-.;2E7P_B:GLN.62-.;2E7P_B:GLY.72-.;2E7P_B:THR.73-.;2E7P_C:THR.28-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:TYR.32-.;2E7P_C:CYS.33-.;2E7P_C:ASN.34-.;2E7P_C:ARG.35-.;2E7P_E:FES..-.;2E7P_G:GSH..-.;2E7P_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False F . 3.0 20.0 20.0 0.0 False 27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63 27.149999618530273;29.59000015258789;26.959999084472656;28.559999465942383;28.8799991607666;26.720001220703125;26.030000686645508;24.75;26.010000228881836;23.40999984741211;27.389999389648438;28.849998474121094;27.510000228881836;28.389999389648438;31.25;25.889999389648438;29.200000762939453;32.380001068115234;32.02000045776367;33.62999725341797 29.899999618530273;29.375;29.375;29.070000648498535;30.049999237060547;28.290000915527344;28.290000915527344;27.664999961853027;27.449999809265137;27.38499927520752;26.959999084472656;27.614999771118164;27.889999389648438;26.399999618530273;25.799999237060547;27.579999923706055;28.010000228881836;28.0;27.984999656677246;28.389999389648438 False 20.0 20.0 0.0 0.1959626674652099 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_F 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__2__1.A__1.E_1.F 2e7p 2 artifact 23 16 1.A A 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.A A 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.F A;A 2;3 2e7p__2__1.F 1 F GSH SMALLMOLECULE cofactor 11 -23.907500000000002;47.28315;-8.72915 [SH]=C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 17 15 1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_88_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.A_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_29_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.A A 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.E;1.J A;A 2;4 1.A_62_60;1.A_74_72;1.A_89_87;1.A_71_69;1.A_87_85;1.A_27_25;1.A_88_86;1.A_29_27 1.A_27_25;1.A_29_27;1.A_30_28;1.A_31_29;1.A_32_30;1.A_33_31;1.A_62_60;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_75_73;1.A_85_83;1.A_86_84;1.A_87_85;1.A_88_86;1.A_89_87 15.0 1.21 18.0 2.71 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['64.78'] ['37.21'] ['0.94'] ['4.90'] ['156.53'] ['O12,C1', 'CB2,CA2'] ['7199', '34'] ['1.30', '1.53'] ['0.03', '0.01'] ['0.00', '0.01'] ['-2.43', '3.42'] ['1.22', '1.56'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['1.12', '11.06'] ['-2.24', '12.05'] ['108.62', '127.75'] ['SG2', 'SG2', 'SG2'] ['2.55', '2.87', '3.02'] ['1.04', '0.73', '0.57'] ['0', '9', '21'] Pass GSH -2036399 69 2E7P__G__GSH 0.968 0.078 27.38 1.0 20.0 1.0 B 1002.0 G 3.0 . True 0.137;0.083;0.153;0.159;0.108;0.113;0.111;0.055;0.08;0.1;0.087;0.071;0.076;0.1;0.148;0.153;0.127;0.172;0.15;0.176;0.107;0.115;0.114;0.061;0.053;0.078;0.096;0.07;0.114;0.091;0.129;0.101;0.08;0.161;0.09;0.138;0.119;0.091;0.1;0.122;0.08;0.136 -0.154;-0.545;0.619;0.712;-0.241;-0.67;-0.142;-1.153;-0.595;-0.374;-0.421;-0.921;-1.055;-0.478;0.393;0.147;-0.301;0.956;0.564;1.054;-0.196;-0.222;-0.196;-0.916;-1.051;-0.627;-0.556;-0.915;-0.196;-0.659;-0.451;-0.342;-0.797;1.272;-0.427;0.746;-0.159;-0.833;-0.848;-0.313;-1.035;nan 0.918;0.964;0.949;0.948;0.966;0.959;0.939;0.991;0.978;0.945;0.964;0.984;0.962;0.973;0.937;0.931;0.953;0.982;0.95;0.952;0.97;0.962;0.955;0.986;0.984;0.982;0.96;0.979;0.956;0.981;0.947;0.953;0.962;0.871;0.961;0.989;0.977;0.965;0.981;0.965;0.961;0.9 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 33.54;32.9;32.96;32.75;33.79;32.89;33.08;32.09;33.36;33.36;33.3;32.74;32.75;32.5;33.87;30.96;29.49;28.83;29.14;29.51;28.33;27.73;27.38;26.32;25.74;25.52;25.62;25.67;28.0;22.21;21.98;22.12;22.2;22.08;21.84;22.14;21.98;21.9;21.94;21.45;22.06;21.83;24.9;29.89;21.09;21.36;21.46;21.25;19.86;20.22;25.16;22.03;25.47;20.89;22.37;23.18;21.72;21.84;21.17;20.37;21.69;24.72;21.49;21.01;20.99;20.4;20.88;21.67;21.21;21.23;21.62;23.82;24.5;24.51;25.93;23.57;24.93;28.01;21.29;21.89;22.68;22.65;21.96;24.95;22.8;23.3;23.87;22.99;23.37;26.41;26.6;27.85;23.88;26.14;24.82;25.18;25.74;29.02;30.36;36.74;39.16;38.04;40.07;23.84;23.79;24.29;22.63;24.03;23.77;25.04;29.98;30.64;31.54;31.69;30.15;30.46;28.72;27.68;31.98;30.87;31.39;30.83;30.65;29.72;31.28;31.15;29.98;31.04;29.93;29.73;28.95;30.42;29.4;28.22;25.43;26.1;26.96;25.42;29.44;28.55;28.41;27.89;28.01;26.96;27.02;26.87;27.65;28.01;27.14;25.52;24.59;24.31;23.48;25.29;25.02;23.97;24.04;23.22;23.22;22.43;23.36;23.41;23.19;23.32;23.88;23.62;22.1;23.88;25.91;28.21;25.78;23.63;23.77;23.58;23.71;23.62;24.79;22.3;26.14;26.95;26.54;26.17;26.29;26.75;26.93;26.73;26.15;25.73;25.59;25.93;25.85;26.19;24.92;24.88;24.3;23.12;25.17;28.06;28.14;31.83;23.42;24.02;23.04;23.61;24.43;23.99;25.47;23.06;23.49;23.63;23.87;24.22;23.18;22.58;22.79;22.38;23.44;21.99;22.88;23.66;22.78;23.78;23.69;23.76;21.89;24.86;26.21;28.64;28.14;29.73;23.97;23.71;23.43;23.61;24.45;23.5;22.22;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;24.58;22.14;21.9;21.98;22.26;27.01;22.53;21.28;21.62;21.48;18.35;19.84;18.2;19.14;19.34;21.83;18.26;19.38;19.28;19.34;19.95;24.38;27.66;24.34;20.38;19.82;19.72;19.06;19.7;20.97;23.7;26.6;29.45;27.36;29.1;18.24;18.52;18.7;19.0;18.03;16.96;19.39;22.73;24.93;18.79;19.85;20.13;19.24;20.59;20.47;23.14;27.71;25.98;23.34;24.04;24.83;24.7;25.32;24.29;26.93;26.82;27.65;27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;5;8;8;7;10;13;7;5;13;7;9;12;8;9;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;8;13;7;5;7;9;12;10;10;10;20 11;4;7;7;6;9;12;6;4;12;6;8;11;7;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;7;12;6;4;6;8;11;9;9;9;20 11;4;7;7;6;9;12;6;4;12;6;8;11;7;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;7;12;6;4;6;8;11;9;9;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:ARG.71-.;2E7P_A:GLY.72-.;2E7P_A:THR.73-.;2E7P_A:VAL.74-.;2E7P_B:SER.26-.;2E7P_B:LYS.27-.;2E7P_B:TYR.29-.;2E7P_B:CYS.30-.;2E7P_B:GLY.31-.;2E7P_B:TYR.32-.;2E7P_B:CYS.33-.;2E7P_B:ASN.34-.;2E7P_B:ARG.35-.;2E7P_B:VAL.36-.;2E7P_B:LEU.52-.;2E7P_B:GLN.62-.;2E7P_B:ARG.71-.;2E7P_B:GLY.72-.;2E7P_B:THR.73-.;2E7P_B:VAL.74-.;2E7P_B:PRO.75-.;2E7P_B:ASN.76-.;2E7P_B:VAL.77-.;2E7P_B:GLY.85-.;2E7P_B:GLY.86-.;2E7P_B:CYS.87-.;2E7P_B:ASP.88-.;2E7P_B:THR.89-.;2E7P_B:VAL.90-.;2E7P_B:VAL.91-.;2E7P_C:LYS.27-.;2E7P_C:THR.28-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:CYS.33-.;2E7P_C:ASN.34-.;2E7P_C:ARG.35-.;2E7P_C:LYS.37-.;2E7P_C:GLN.38-.;2E7P_C:GLU.51-.;2E7P_F:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False G . 3.0 20.0 20.0 0.0 False 23.7;23.15;22.81;21.48;24.26;24.65;26.1;26.3;26.41;25.25;26.84;27.18;24.78;30.74;35.93;28.29;28.03;32.5;35.02;34.13 23.700000762939453;23.149999618530273;22.809999465942383;21.479999542236328;24.260000228881836;24.649999618530273;26.100000381469727;26.299999237060547;26.40999984741211;25.25;26.84000015258789;27.18000030517578;24.780000686645508;30.740001678466797;35.93000030517578;28.290000915527344;28.030000686645508;32.5;35.02000045776367;34.12999725341797 25.889999389648438;25.93000030517578;25.520000457763672;25.040000915527344;25.420000076293945;25.789999961853027;25.475000381469727;25.270000457763672;25.369998931884766;24.899999618530273;24.864998817443848;26.065000534057617;26.199999809265137;24.040000915527344;23.56999969482422;26.70500087738037;27.65999984741211;27.18000030517578;26.40999984741211;27.949999809265137 False 20.0 20.0 0.0 0.1892507076263427 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_G 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__3__1.B__1.G 2e7p 3 artifact 17 13 1.B B 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.B B 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.G B 3 2e7p__3__1.G 1 G GSH SMALLMOLECULE cofactor 11 -27.442949999999996;46.38105;-15.66335 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 17 13 1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_32_type:hydrophobic_contacts;1.B_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.B B 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.K B 4 1.B_62_59;1.B_74_71;1.B_89_86;1.B_71_68;1.B_87_84;1.B_27_24;1.B_88_85;1.B_32_29 1.B_27_24;1.B_29_26;1.B_30_27;1.B_31_28;1.B_32_29;1.B_33_30;1.B_62_59;1.B_71_68;1.B_72_69;1.B_73_70;1.B_74_71;1.B_75_72;1.B_85_82;1.B_86_83;1.B_87_84;1.B_88_85;1.B_89_86 15.0 0.97 18.0 1.44 23.0 ['CA1,CB1,CG1,CD1'] ['367'] ['65.00'] ['37.83'] ['1.63'] ['4.90'] ['157.22'] ['CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'CA2,CB2,SG2'] ['34', '85', '366', '34'] ['111.28', '109.76', '116.54', '114.19'] ['1.43', '2.06', '2.02', '1.12'] ['0.46', '0.01', '0.08', '0.18'] ['-2.00', '-2.38', '2.19', '-2.92'] ['108.43', '104.85', '120.95', '110.91'] ['SG2', 'CB2'] ['2.74', '2.20'] ['0.72', '0.55'] ['10', '22'] Pass GSH -2036400 70 2E7P__H__GSH 0.927 0.122 25.0 1.0 20.0 1.0 C 1000.0 H 3.0 . True 0.078;0.166;0.106;0.099;0.113;0.14;0.162;0.156;0.1;0.129;0.08;0.161;0.09;0.137;0.138;0.148;0.096;0.089;0.129;0.093;0.12;0.099;0.139;0.131;0.127;0.134;0.095;0.079;0.058;0.088;0.073;0.142;0.088;0.141;0.129;0.099;0.092;0.081;0.067;0.109;0.143;0.231;0.136;0.103 -0.839;1.387;-0.157;-0.395;0.174;0.175;0.216;0.738;-0.378;-0.451;-0.797;1.272;-0.427;0.408;0.746;0.49;-0.655;-0.662;-0.209;-0.804;0.079;-0.379;0.308;0.224;-0.032;0.208;-0.342;-0.612;-1.085;-0.677;-0.86;0.369;-0.72;-0.286;0.239;-0.395;-0.515;-0.921;-0.815;-0.194;0.389;nan;nan;nan 0.965;0.871;0.938;0.957;0.978;0.981;0.911;0.978;0.974;0.947;0.962;0.871;0.961;0.953;0.989;0.976;0.951;0.958;0.939;0.977;0.986;0.956;0.978;0.971;0.984;0.982;0.988;0.978;0.99;0.952;0.982;0.968;0.978;0.97;0.956;0.944;0.963;0.979;0.981;0.956;0.971;0.957;0.9;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 27.5;27.35;26.39;27.47;27.29;27.99;28.29;27.16;28.59;25.68;28.1;30.61;26.32;24.1;23.41;22.58;23.32;27.97;23.53;21.73;22.54;21.79;22.68;23.15;23.12;22.65;25.37;27.66;31.99;25.31;31.65;30.72;30.61;33.29;21.93;22.72;21.62;23.11;22.74;23.1;20.46;21.41;21.59;21.91;21.35;22.39;23.53;24.9;21.78;24.22;23.64;23.3;23.89;28.94;28.69;38.94;42.08;42.25;43.09;22.44;22.26;21.85;21.16;22.65;22.1;22.74;22.63;21.68;23.79;24.13;21.98;21.62;22.54;22.37;22.75;21.33;23.78;23.69;23.76;21.89;24.86;26.21;28.64;28.14;29.73;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;24.58;22.14;21.9;21.98;22.26;27.01;22.53;21.28;21.62;21.48;21.73;20.96;20.1;18.34;23.27;25.41;27.08;23.52;30.01;28.7;29.62;32.27;18.35;19.84;18.2;19.14;19.34;21.83;18.8;19.41;18.35;20.15;19.94;20.33;18.07;25.23;26.72;27.34;28.28;26.37;27.16;24.34;25.07;28.11;29.09;29.94;30.19;29.25;28.33;25.65;30.38;28.8;28.14;28.24;27.36;28.77;26.76;30.27;30.37;30.88;24.61;24.49;24.26;25.26;24.32;23.38;23.8;23.7;25.29;22.07;20.12;23.84;23.22;23.36;22.84;21.69;20.64;21.01;20.7;21.08;20.69;18.87;20.12;19.68;19.24;19.62;20.08;19.8;19.12;18.35;18.71;18.91;19.59;18.07;18.01;18.33;19.52;20.23;20.09;20.13;20.1;22.29;22.26;19.96;20.99;21.23;22.22;22.9;22.03;19.74;21.0;23.19;21.46;21.59;22.15;20.23;20.16;19.96;20.01;20.39;19.34;18.58;17.61;19.41;22.08;19.87;21.7;22.62;22.37;21.54;25.91;29.6;31.88;22.85;23.76;23.74;24.12;24.68;25.58;25.2;22.67;21.7;21.53;20.81;22.41;20.06;22.09;21.73;22.51;23.27;24.5;22.04;23.75;18.55;22.32;22.85;22.53;21.78;24.39;24.63;23.21;24.6;25.28;23.52;24.4;24.29;25.09;25.32;26.71;26.22;26.88;30.63;30.51;30.07;32.99;25.09;25.22;25.23;25.25;26.48;26.19;27.55;26.1;29.27;28.18;29.74;30.68;22.15;24.39;23.94;23.61;25.23;29.86;24.85;25.11;25.22;25.09;24.41;24.7;27.41;26.58;27.99;26.6;27.24;27.39;28.04;26.33;25.46;24.79;24.66;26.5;26.88;25.62;24.02;22.87;23.61;23.55;22.72;21.83;21.55;2.0;2.0;30.48;27.58;27.15;29.59;26.96;28.56;28.88;26.72;26.03;24.75;26.01;23.41;27.39;28.85;27.51;28.39;31.25;25.89;29.2;32.38;32.02;33.63;32.55;32.64;32.17;30.43;33.78;30.98;28.78;27.34;28.2;24.15;24.37;24.51;21.67;25.86;34.06;23.17;28.07;31.37;30.19;36.29 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;5;13;7;9;12;12;7;10;13;7;5;13;7;8;9;9;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;10;13;13;7;10;5;8;8;4;20;20 12;6;4;12;6;8;11;11;6;9;12;6;4;12;6;7;8;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;12;6;9;4;7;7;4;20;20 12;6;4;12;6;8;11;11;6;9;12;6;4;12;6;7;8;8;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;9;12;12;6;9;4;7;7;4;20;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;L;L;L;L;L;P;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:TYR.32-.;2E7P_A:CYS.33-.;2E7P_A:ASN.34-.;2E7P_A:ARG.35-.;2E7P_C:PHE.25-.;2E7P_C:SER.26-.;2E7P_C:LYS.27-.;2E7P_C:TYR.29-.;2E7P_C:CYS.30-.;2E7P_C:GLY.31-.;2E7P_C:TYR.32-.;2E7P_C:CYS.33-.;2E7P_C:VAL.36-.;2E7P_C:LEU.52-.;2E7P_C:ASP.53-.;2E7P_C:GLN.62-.;2E7P_C:ARG.71-.;2E7P_C:GLY.72-.;2E7P_C:THR.73-.;2E7P_C:VAL.74-.;2E7P_C:PRO.75-.;2E7P_C:ASN.76-.;2E7P_C:VAL.77-.;2E7P_C:GLY.85-.;2E7P_C:GLY.86-.;2E7P_C:CYS.87-.;2E7P_C:ASP.88-.;2E7P_C:THR.89-.;2E7P_C:VAL.90-.;2E7P_C:VAL.91-.;2E7P_D:LYS.27-.;2E7P_D:TYR.29-.;2E7P_D:TYR.32-.;2E7P_D:SER.59-.;2E7P_D:GLN.62-.;2E7P_D:GLY.72-.;2E7P_D:THR.73-.;2E7P_D:VAL.74-.;2E7P_E:FES..-.;2E7P_F:GSH..-.;2E7P_I:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False H . 3.0 20.0 20.0 0.0 False 23.94;25.14;24.57;21.59;26.44;24.39;22.08;20.93;19.52;21.28;23.48;26.61;27.24;23.13;27.67;23.32;25.36;30.17;29.42;33.73 23.940000534057617;25.14000129699707;24.56999969482422;21.59000015258789;26.440000534057617;24.389999389648438;22.079999923706055;20.93000030517578;19.520000457763672;21.280000686645508;23.479999542236328;26.610000610351562;27.240001678466797;23.130001068115234;27.670000076293945;23.31999969482422;25.35999870300293;30.170000076293945;29.420000076293945;33.72999954223633 23.610000610351562;23.15000057220459;22.079999923706055;21.73000144958496;22.079999923706055;23.22000026702881;22.985000610351562;23.369998931884766;24.585000038146973;23.520000457763672;24.539999961853027;25.434999465942383;24.3799991607666;24.389999389648438;24.295000076293945;26.31999969482422;26.550000190734863;25.760000228881836;25.649999618530273;26.34999942779541 False 20.0 20.0 0.0 0.2107338905334472 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_H 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__4__1.C__1.H 2e7p 4 artifact 16 17 1.C C 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.C C 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.H C 3 2e7p__4__1.H 1 H GSH SMALLMOLECULE cofactor 11 -12.12085;41.30400000000001;-10.184000000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 16 17 1.C_62_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.C_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_88_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False;1.C_88_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.C_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_32_type:hydrophobic_contacts;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_89_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.C C 1 116 CATH__3.40.30.10,SCOP2B__8075856,Pfam__PF00462,UniProt__Q5PSJ1 1.L C 4 1.C_62_60;1.C_74_72;1.C_89_87;1.C_71_69;1.C_87_85;1.C_27_25;1.C_88_86;1.C_32_30 1.C_27_25;1.C_29_27;1.C_30_28;1.C_31_29;1.C_32_30;1.C_62_60;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_75_73;1.C_85_83;1.C_86_84;1.C_87_85;1.C_88_86;1.C_89_87 15.0 1.22 18.0 2.58 23.0 ['CB2,CA2'] ['34'] ['1.53'] ['0.01'] ['0.01'] ['3.37'] ['1.56'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['10.60'] ['11.65'] ['127.29'] ['HSG', 'HSG', 'SG2', 'SG2', 'SG2'] ['1.23', '1.13', '2.75', '2.90', '2.98'] ['0.86', '0.66', '0.83', '0.69', '0.62'] ['3', '16', '5', '15', '17'] Pass GSH -2036401 71 2E7P__I__GSH 0.954 0.103 29.03 1.0 20.0 1.0 D 1003.0 I 3.0 . True 0.101;0.101;0.078;0.166;0.106;0.14;0.15;0.087;0.08;0.137;0.093;0.12;0.099;0.139;0.137;0.141;0.129;0.1;0.097;0.099;0.104;0.16;0.123;0.153;0.08;0.092;0.081;0.102;0.067;0.109;0.143;0.146;0.127;0.135;0.178;0.152;0.119;0.149;0.115;0.176;0.103;0.122 -0.834;-0.342;-0.839;1.387;-0.157;0.175;-0.163;-0.94;-0.797;0.408;-0.804;0.079;-0.379;0.308;0.255;-0.286;0.239;-0.124;-0.309;-0.395;-0.032;0.186;-0.014;0.494;-0.799;-0.515;-0.921;-0.671;-0.815;-0.194;0.389;0.487;-0.032;0.228;1.057;0.619;0.311;0.251;-0.083;1.054;-0.417;nan 0.953;0.936;0.965;0.871;0.938;0.981;0.977;0.969;0.962;0.953;0.977;0.986;0.956;0.978;0.969;0.97;0.956;0.979;0.963;0.944;0.986;0.83;0.953;0.976;0.982;0.963;0.979;0.957;0.981;0.956;0.971;0.978;0.969;0.977;0.967;0.963;0.894;0.883;0.929;0.85;0.958;0.927 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.5;27.02;27.62;26.57;27.42;26.66;27.22;28.31;30.96;27.64;27.99;27.93;27.36;29.1;28.8;28.65;27.5;27.35;26.39;27.47;27.29;27.99;28.29;27.16;28.59;25.68;28.1;30.61;26.32;24.1;23.41;22.58;23.32;27.97;23.53;21.73;22.54;21.79;20.46;21.41;21.59;21.91;21.35;22.39;23.53;24.9;22.68;23.05;22.62;21.56;22.95;23.57;26.55;26.46;28.0;32.84;33.93;35.19;35.2;33.42;32.77;30.95;30.78;30.17;23.98;24.86;25.37;26.69;25.69;25.8;25.5;26.77;24.22;25.65;25.76;24.7;21.73;20.96;20.1;18.34;23.27;25.41;27.08;23.52;30.01;28.7;29.62;32.27;24.61;24.49;24.26;25.26;24.32;23.38;23.8;23.7;25.29;22.07;20.12;23.84;23.22;23.36;22.84;21.69;20.64;21.01;20.7;21.08;20.69;18.87;20.12;19.68;19.24;19.62;20.08;19.8;19.12;22.83;22.45;22.6;23.27;22.1;24.45;22.32;22.85;22.53;21.78;24.39;24.63;23.21;24.6;25.28;23.52;24.4;24.29;25.09;25.32;26.71;26.22;26.88;30.63;30.51;30.07;32.99;24.12;23.47;23.26;23.16;23.22;26.04;24.18;23.61;24.9;24.1;25.09;25.22;25.23;25.25;26.48;26.19;27.55;26.1;29.27;28.18;29.74;30.68;24.83;24.18;25.15;25.11;23.44;24.88;30.21;32.47;31.58;31.95;31.97;35.6;36.36;46.2;49.05;47.17;50.6;31.26;31.19;31.22;31.3;32.18;33.05;30.49;21.96;21.18;22.04;21.38;21.08;21.73;21.37;20.77;22.71;23.21;23.6;22.77;23.11;24.74;21.21;26.57;22.15;24.39;23.94;23.61;25.23;29.86;24.85;25.11;25.22;25.09;24.41;24.7;27.41;26.58;27.99;26.51;27.15;26.97;27.12;27.68;27.04;28.33;31.01;33.89;32.55;34.12;26.6;27.24;27.39;28.04;26.33;25.46;24.79;24.66;26.5;26.88;25.62;24.02;22.87;23.61;23.55;22.72;21.83;21.55;23.91;24.0;25.25;25.3;23.7;23.07;24.02;26.41;26.69;27.15;26.19;26.27;27.69;28.82;23.82;28.11;28.39;29.44;28.36;29.01;28.47;30.15;34.9;34.16;33.73;33.42;33.56;33.06;33.85;33.14;34.08;35.0;36.43;36.48;34.11;35.17;38.07;39.83;40.05;40.14;40.41;42.82;43.78;46.37;40.54;41.41;41.71;41.71;41.04;43.03;42.74;41.83;42.27;44.29;44.46;41.83;41.49;40.15;45.46;46.95;48.04;48.03;46.91;47.54;47.48;23.94;25.14;24.57;21.59;26.44;24.39;22.08;20.93;19.52;21.28;23.48;26.61;27.24;23.13;27.67;23.32;25.36;30.17;29.42;33.73 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;13;7;5;9;10;10;13;13;12;5;8;8;7;10;13;7;5;13;7;12;8;9;9;7;10;12;5;8;8;8;9;8;5;5;7;9;8;8;8;20 9;7;12;6;4;8;9;9;12;12;11;4;7;7;6;9;12;6;4;12;6;11;7;8;8;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;20 9;7;12;6;4;8;9;9;12;12;11;4;7;7;6;9;12;6;4;12;6;11;7;8;8;6;9;11;4;7;7;7;8;7;4;4;6;8;7;7;7;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;P;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2E7P_A:LYS.27-.;2E7P_A:THR.28-.;2E7P_A:TYR.29-.;2E7P_A:CYS.30-.;2E7P_A:GLY.31-.;2E7P_A:ASN.34-.;2E7P_A:LYS.37-.;2E7P_A:GLU.51-.;2E7P_C:TYR.29-.;2E7P_C:TYR.32-.;2E7P_C:ARG.71-.;2E7P_C:GLY.72-.;2E7P_C:THR.73-.;2E7P_C:VAL.74-.;2E7P_D:SER.26-.;2E7P_D:LYS.27-.;2E7P_D:TYR.29-.;2E7P_D:CYS.30-.;2E7P_D:GLY.31-.;2E7P_D:TYR.32-.;2E7P_D:CYS.33-.;2E7P_D:ARG.35-.;2E7P_D:VAL.36-.;2E7P_D:LEU.52-.;2E7P_D:ASP.53-.;2E7P_D:SER.59-.;2E7P_D:GLN.62-.;2E7P_D:ARG.71-.;2E7P_D:GLY.72-.;2E7P_D:THR.73-.;2E7P_D:VAL.74-.;2E7P_D:PRO.75-.;2E7P_D:ASN.76-.;2E7P_D:VAL.77-.;2E7P_D:GLY.85-.;2E7P_D:GLY.86-.;2E7P_D:CYS.87-.;2E7P_D:ASP.88-.;2E7P_D:THR.89-.;2E7P_D:VAL.90-.;2E7P_D:VAL.91-.;2E7P_H:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False I . 3.0 20.0 20.0 0.0 False 32.55;32.64;32.17;30.43;33.78;30.98;28.78;27.34;28.2;24.15;24.37;24.51;21.67;25.86;34.06;23.17;28.07;31.37;30.19;36.29 32.54999923706055;32.63999938964844;32.16999816894531;30.43000030517578;33.78000259399414;30.979999542236328;28.780000686645508;27.34000015258789;28.200000762939453;24.149999618530273;24.369998931884766;24.510000228881836;21.670000076293945;25.85999870300293;34.060001373291016;23.170000076293945;28.06999969482422;31.369998931884766;30.190000534057617;36.290000915527344 30.43000030517578;28.55500030517578;30.08500099182129;28.780000686645508;32.54999923706055;27.5;27.374999046325684;26.434999465942383;26.665000915527344;25.949999809265137;26.040000915527344;25.6200008392334;25.459999084472656;24.899999618530273;25.539999961853027;25.020000457763672;24.84500026702881;25.020000457763672;24.61500072479248;25.14000129699707 False 20.0 20.0 0.0 0.1838722229003906 0.8849451541900635 2.1 0.2204 0.1841 7.28 0.23 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.89 5.53 3639.0 1.938792907928346 34.61651284002151 31.690000534057617 2.1 2.1 ? 2E7P True 0.0363 False True 2E7P_GSH_I 2e7p 2007-01-12 tetrameric X-RAY DIFFRACTION ELECTRON TRANSPORT 5.0 2.1 2e7p__5__1.D__1.I 2e7p 5 artifact 16 16 1.D D 1 116 CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.D D 1 116 CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.I D 3 2e7p__5__1.I 1 I GSH SMALLMOLECULE cofactor 11 -12.511999999999997;35.74315;-5.140750000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 16 16 1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_88_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_88_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:False;1.D_87_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_29_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_62_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_62_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_32_type:hydrophobic_contacts;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_27_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 116 CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.D D 1 116 CATH__3.40.30.10,SCOP2__8075856,SCOP2__8075855,Pfam__PF00462,UniProt__Q5PSJ1 1.M D 4 1.D_62_55;1.D_74_67;1.D_71_64;1.D_87_80;1.D_27_20;1.D_88_81;1.D_32_25;1.D_29_22 1.D_27_20;1.D_29_22;1.D_30_23;1.D_31_24;1.D_32_25;1.D_62_55;1.D_71_64;1.D_72_65;1.D_73_66;1.D_74_67;1.D_75_68;1.D_85_78;1.D_86_79;1.D_87_80;1.D_88_81;1.D_89_82 15.0 0.95 18.0 1.53 23.0 ['CA1,CB1,CG1,CD1', 'C2,CA2,CB2,SG2'] ['367', '116'] ['61.01', '76.77'] ['25.91', '38.68'] ['2.83', '6.26'] ['0.54', '2.59'] ['144.09', '158.95'] ['CB2,CA2,N2', 'CA2,CB2,SG2'] ['34', '34'] ['111.28', '114.19'] ['1.43', '1.12'] ['2.63', '2.38'] ['-3.52', '-4.87'] ['106.26', '108.72'] ['HB23'] ['2.51'] ['0.50'] ['27'] Pass GSH -2038210 307 1ZHM__C__GSH 0.901 0.154 35.17 1.0 14.0 1.0 A 1002.0 C 3.0 . True 0.12;0.065;0.083;0.115;0.1;0.069;0.093;0.077;0.09;0.15;0.085;0.097;0.076;0.12;0.064;0.143;0.182;0.197;0.356;0.119;0.077;0.083;0.087 -0.301;-0.755;-0.419;0.068;-0.274;-0.591;-0.227;-0.509;-0.598;0.285;-0.38;-0.342;-0.41;0.174;-0.711;-0.045;1.268;1.363;3.032;0.24;-0.569;-0.468;-0.564 0.907;0.974;0.971;0.963;0.959;0.977;0.948;0.952;0.953;0.89;0.965;0.964;0.963;0.96;0.983;0.901;0.769;0.812;0.689;0.919;0.955;0.929;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.36;17.46;16.46;16.36;19.01;23.08;22.08;20.24;27.88;13.14;12.94;12.16;11.62;13.91;14.58;14.18;11.69;12.38;11.85;11.47;12.48;13.87;13.87;15.52;16.19;15.43;16.4;17.3;17.28;15.34;11.39;11.32;12.31;12.15;11.76;12.55;12.65;13.5;11.51;11.78;13.5;13.27;12.75;12.77;13.72;12.43;12.8;14.51;15.75;15.83;17.88;17.89;17.89;17.36;17.85;19.18;19.42;19.8;19.33;20.06;20.84;21.34;17.76;18.31;18.67;16.94;16.5;17.24;15.87;16.27;14.97;16.85;17.79;18.41;21.05;16.71;15.47;17.08;15.8;15.65;21.17;25.73;31.02;35.99;38.02;38.79;39.38;15.1;15.24;15.77;14.31;14.41;17.24;15.04;14.18;14.15;15.34;12.69;13.61;14.12;12.53;14.84;15.66;17.01;16.14;14.18;19.38;26.22;15.87;16.74;16.66;16.9;17.45;19.36;21.4;19.28;16.73;17.29;19.26;17.37;18.14;16.08;21.57;25.54;27.48;26.29;27.16;29.59;32.09;33.83;35.55;30.36;33.71;34.96;33.79;35.45;39.47;40.26;40.3;41.69;41.52;36.64;36.64;35.14;35.4;38.59;41.69;42.01;42.77;35.24;35.32;33.42;33.45;38.18;42.56;45.58;46.41;48.07;30.1;28.16;26.4;26.07;28.08;27.24;29.73;23.47;21.12;20.34;19.32;20.51;19.67;20.18;19.77;19.5;20.87;18.93;19.62;18.43;21.2;19.81;18.55;16.31;15.24;22.63;27.34;29.22;28.42;29.78;28.69;13.81;13.25;12.76;14.02;9.91;12.62;11.68;10.85 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;8;15;9;9;5;13;6;10;12;8;9;7;9;7;10;11;9;10;8;15;11;9 9;7;14;8;8;4;12;5;9;11;7;8;6;8;6;9;10;8;9;7;14;10;8 9;7;14;8;8;4;12;5;9;11;7;8;6;8;6;9;10;8;9;7;14;10;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1ZHM_A:GLU.11-.;1ZHM_A:PRO.13-.;1ZHM_A:TRP.14-.;1ZHM_A:ILE.33-.;1ZHM_A:ILE.34-.;1ZHM_A:GLY.35-.;1ZHM_A:TYR.105-.;1ZHM_A:ALA.106-.;1ZHM_A:GLN.109-.;1ZHM_A:ARG.110-.;1ZHM_A:PRO.111-.;1ZHM_A:ILE.112-.;1ZHM_A:CYS.113-.;1ZHM_A:LEU.114-.;1ZHM_A:CYS.194-.;1ZHM_A:LYS.195-.;1ZHM_A:HIS.196-.;1ZHM_A:ASN.197-.;1ZHM_A:GLU.198-.;1ZHM_A:VAL.199-.;1ZHM_A:TRP.200-.;1ZHM_A:HIS.201-.;1ZHM_A:LEU.202-. 0.0 0.0 0.0 0.0 0.0 False False C . 3.0 14.0 14.0 0.0 False 41.36;40.19;40.41;37.25;33.76;34.45;34.07;31.4;31.45;32.75;33.79;34.25;32.14;35.12 41.36000061035156;40.189998626708984;40.40999984741211;37.25;33.76000213623047;34.45000076293945;34.06999969482422;31.399999618530273;31.44999885559082;32.75;33.790000915527344;34.25;32.13999938964844;35.119998931884766 31.399999618530273;25.030000686645508;19.929999351501465;26.220001220703125;20.980000495910645;22.31999969482422;27.240001678466797;19.35999870300293;25.975001335144043;20.18000030517578;19.994999885559082;20.425000190734863;26.399999618530273;19.994999885559082 False 14.0 14.0 0.0 0.108677864074707 0.2741918563842773 1.96 0.191 0.17 8.82 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.71 4.64 2221.0 1.7019019677128575 22.07580403587002 17.59000015258789 1.96 1.96 6.7 1ZHM True 0.0209999999999999 False True 1ZHM_GSH_C 1zhm 2005-04-26 monomeric X-RAY DIFFRACTION HYDROLASE, BLOOD CLOTTING 8.5 1.96 1zhm__1__1.A__1.C 1zhm 1 artifact 12 5 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-1,UniProt__P03951,UniProt__P03951-2 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-1,UniProt__P03951,UniProt__P03951-2 1.C A 3 1zhm__1__1.C 1 C GSH SMALLMOLECULE cofactor 7 5.362571428571428;28.174857142857146;34.71071428571428 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)C [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[S] 219.043952832 -1.1105999999999998 3.0 4.0 0.0 14.0 False False True True 4 12 5 1.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_110_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_110_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-1,UniProt__P03951,UniProt__P03951-2 1.A A 1 238 CATH__2.40.10.10,SCOP2B__8044201,Pfam__PF00089,UniProt__P03951-1,UniProt__P03951,UniProt__P03951-2 1.D A 4 1.A_200_199;1.A_111_110;1.A_113_112;1.A_110_109 1.A_13_12;1.A_14_13;1.A_105_104;1.A_110_109;1.A_111_110;1.A_112_111;1.A_113_112;1.A_114_113;1.A_198_197;1.A_199_198;1.A_200_199;1.A_201_200 7.0 1.53 13.0 1.09 16.0 ['O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['285', '285'] ['113.27', '113.16'] ['46.30', '46.69'] ['0.62', '0.40'] ['3.16', '4.21'] ['-146.29', '34.10'] ['CG1,CD1', 'CB2,CA2'] ['4432', '34'] ['1.50', '1.53'] ['0.02', '0.01'] ['0.00', '0.01'] ['2.22', '3.62'] ['1.55', '1.57'] Pass GSH -2040582 45 1XA8__G__GSH 0.925 0.217 33.85 0.6 20.0 1.0 A 201.0 G 4.0 . True 0.125;0.135;0.135;0.122;0.108;0.206;0.095;0.133;0.129;0.142;0.199;0.105;0.105;0.129;0.122;0.134;0.113;0.105;0.123;0.13;0.108;0.125;0.124;0.137;0.164;0.164;0.106;0.14;0.146;0.156;0.126;0.212;0.133;0.138;0.137 -0.468;0.053;-0.151;-0.204;-0.714;0.093;-0.739;-0.812;-0.518;-0.264;0.128;-0.708;-0.672;-0.617;-0.735;-0.655;-0.885;-0.768;-0.59;-0.472;-0.66;-0.556;-0.411;-0.21;-0.032;-0.307;-0.691;-0.32;-0.044;-0.194;-0.667;0.954;-0.55;-0.173;-0.483 0.992;0.983;0.969;0.979;0.974;0.894;0.957;0.975;0.984;0.983;0.946;0.944;0.977;0.973;0.98;0.961;0.966;0.976;0.957;0.984;0.987;0.976;0.989;0.982;0.976;0.959;0.959;0.981;0.982;0.947;0.954;0.983;0.981;0.98;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.5;16.15;16.86;17.25;15.09;13.3;9.08;10.97;12.27;10.33;18.87;17.54;17.77;16.83;16.58;23.61;18.02;18.96;19.82;20.39;21.96;22.43;21.41;20.65;22.74;29.17;21.46;22.09;22.85;23.04;22.77;20.35;22.05;24.51;24.6;23.88;23.29;23.62;24.67;33.28;37.53;33.56;24.65;25.13;23.83;23.64;25.8;36.93;18.6;17.58;18.48;18.2;17.54;18.19;16.17;21.25;23.08;19.95;20.61;21.02;20.11;20.15;20.54;20.28;25.3;25.75;27.33;27.77;25.26;26.46;25.82;28.22;32.34;32.74;31.62;31.4;33.98;40.17;46.14;49.66;48.46;30.0;28.46;28.01;27.94;27.32;27.38;25.17;24.06;22.82;26.67;26.93;26.0;23.33;20.53;21.5;20.74;20.43;19.82;18.17;18.73;21.25;21.59;21.68;21.38;22.27;22.92;22.78;27.63;22.42;21.76;20.69;20.54;19.89;20.81;22.56;25.58;34.67;34.19;32.54;33.42;23.69;25.19;26.95;27.81;25.61;22.89;23.27;21.09;35.18;34.02;33.34;33.93;33.84;31.86;33.5;33.42;35.74;34.52;31.52;31.37;30.42;29.17;32.67;34.41;39.35;36.37;41.15;37.68;37.77;20.63;19.98;18.95;18.39;19.95;20.57;22.72;23.32;23.54;23.36;21.86;19.76;19.82;20.31;19.89;19.77;19.27;19.39;19.83;20.69;18.44;18.42;14.54;20.09;16.91;22.96;19.33;20.15;20.75;21.51;22.2;21.7;20.46;20.93;20.66;20.25;20.28;20.73;23.51;19.55;17.53;19.4;19.79;17.73;15.43;13.15;15.69;22.1;22.97;23.2;24.19;22.97;22.77;24.91;25.04;28.11;23.53;24.26;24.23;23.86;25.21;28.06;22.64;23.44;23.71;24.72;23.06;26.08;26.88;31.08;22.4;21.88;21.85;21.3;21.63;21.52;21.96;22.55;22.87;21.09;24.27;26.85;20.84;31.14;31.89;32.43;32.11;32.13;30.99;30.19;30.26;19.3;18.48;18.32;18.75;17.63;12.53;4.15;3.22;20.95;20.44;19.99;18.66;20.34;22.1;21.13;19.63;19.3;18.75;18.46;16.98;17.45;22.17;21.69;21.67;23.3;21.53;21.54;19.76;22.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;7;5;7;8;10;7;10;8;9;10;6;8;9;10;12;9;11;12;12;6;12;7;7;9;10;7;9;6;9;9;9;9;6;9 10;6;4;6;7;9;6;9;7;8;9;5;7;8;9;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8;8;8;5;8 10;6;4;6;7;9;6;9;7;8;9;5;7;8;9;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8;8;8;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_A:HIS.52-.;1XA8_A:CYS.54-.;1XA8_A:GLY.55-.;1XA8_A:CYS.56-.;1XA8_A:THR.57-.;1XA8_A:LYS.58-.;1XA8_A:CYS.59-.;1XA8_A:LYS.61-.;1XA8_A:VAL.70-.;1XA8_A:ASN.91-.;1XA8_A:GLU.93-.;1XA8_A:ALA.94-.;1XA8_A:PRO.95-.;1XA8_A:ILE.96-.;1XA8_A:GLN.97-.;1XA8_A:ARG.98-.;1XA8_A:ILE.112-.;1XA8_A:HIS.117-.;1XA8_A:PHE.119-.;1XA8_A:PHE.124-.;1XA8_A:ALA.142-.;1XA8_A:PHE.143-.;1XA8_A:SER.145-.;1XA8_A:SER.146-.;1XA8_A:ILE.147-.;1XA8_A:GLU.149-.;1XA8_A:SER.150-.;1XA8_A:ASP.173-.;1XA8_A:ALA.174-.;1XA8_A:LEU.175-.;1XA8_A:ILE.183-.;1XA8_D:MET.180-.;1XA8_D:ILE.183-.;1XA8_D:ALA.184-.;1XA8_D:ILE.187-. 0.0 0.0 0.0 0.0 0.0 False False G . 4.0 20.0 20.0 20.0 False 23.79;25.14;24.01;24.73;21.95;26.63;29.99;32.8;36.25;33.31;36.27;38.79;41.88;36.36;39.25;39.93;41.16;41.01;43.7;39.97 23.790000915527344;25.14000129699707;24.010000228881836;24.73000144958496;21.94999885559082;26.630001068115234;29.989999771118164;32.79999923706055;36.25;33.30999755859375;36.27000045776367;38.790000915527344;41.880001068115234;36.36000061035156;39.25;39.93000030517578;41.15999984741211;41.0099983215332;43.70000076293945;39.970001220703125 21.959999084472656;22.58500099182129;22.88499927520752;23.510000228881836;22.964999198913574;22.920000076293945;24.510000228881836;24.635000228881836;24.670000076293945;24.649999618530273;24.625;26.670000076293945;27.15499973297119;23.35999870300293;23.610000610351562;26.65000057220459;25.579999923706055;27.125;28.010000228881836;26.690000534057617 True 20.0 20.0 0.0 0.2743327617645263 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_G 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__1__1.A__1.G 1xa8 1 artifact 16 10 1.A A 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.A;1.D A;D 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.G A 4 1xa8__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 46.9083;-23.882800000000003;35.53340000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 16 10 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_146_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_146_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_149_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True 1.A A 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.A;1.D A;D 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.U A 6 1.A_149_148;1.A_98_97;1.A_96_95;1.A_146_145;1.A_57_56;1.A_58_57 1.A_54_53;1.A_55_54;1.A_56_55;1.A_57_56;1.A_58_57;1.A_59_58;1.A_94_93;1.A_95_94;1.A_96_95;1.A_98_97;1.A_143_142;1.A_146_145;1.A_149_148;1.A_150_149;1.A_175_174;1.D_187_184 14.0 3.14 18.0 1.72 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,N2,CA2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '1831', '116', '1178', '1624', '285', '285'] ['72.28', '77.62', '67.30', '70.26', '62.65', '70.15', '53.03', '16.07', '40.12', '53.49', '52.75', '54.99', '56.38'] ['12.83', '14.01', '26.57', '26.47', '23.27', '50.12', '8.26', '7.63', '35.31', '5.32', '4.86', '28.27', '25.91'] ['28.01', '1.24', '1.66', '1.42', '14.94', '22.53', '2.23', '0.24', '7.05', '14.25', '0.89', '3.40', '6.25'] ['0.00', '0.59', '2.51', '2.28', '0.00', '0.00', '0.54', '3.50', '4.31', '0.00', '0.12', '0.70', '0.35'] ['91.30', '-86.17', '-29.08', '153.44', '-143.25', '-25.49', '-117.09', '21.57', '-77.19', '-120.24', '58.60', '53.08', '-124.89'] ['OE1,CD1', 'O2,C2', 'O32,C3'] ['10000', '10000', '9831'] ['1.23', '1.23', '1.30'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['9.01', '9.04', '-2.19'] ['1.41', '1.41', '1.23'] ['CB1,CA1,C1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['93', '7200', '2669', '34', '85', '303'] ['110.30', '124.09', '122.02', '111.28', '109.76', '112.74'] ['2.38', '2.27', '1.83', '1.43', '2.06', '3.47'] ['3.41', '0.01', '0.06', '0.47', '0.07', '0.02'] ['3.78', '-2.72', '-2.65', '2.45', '-2.41', '2.75'] ['119.31', '117.91', '117.16', '114.77', '104.80', '122.31'] ['O12'] ['2.07'] ['0.55'] ['52'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040586 49 1XA8__S__GSH 0.891 0.199 47.17 0.6 20.0 1.0 D 201.0 S 4.0 . True 0.17;0.118;0.184;0.116;0.114;0.156;0.09;0.142;0.188;0.104;0.147;0.172;0.215;0.129;0.141;0.167;0.103;0.169;0.124;0.108;0.117;0.14;0.122;0.134;0.128;0.105;0.116;0.168;0.124;0.21;0.138;0.126;0.124;0.133 0.268;-0.498;0.303;-0.603;-0.362;0.157;-0.838;-0.162;-0.13;-0.56;-0.638;0.176;0.327;-0.319;-0.109;0.018;-0.993;-0.191;-0.788;-0.968;-0.588;-0.305;-0.606;-0.238;-0.506;-0.707;-0.536;0.035;-0.804;0.924;-0.348;-0.368;-0.716;-0.55 0.976;0.951;0.972;0.987;0.982;0.945;0.956;0.921;0.921;0.936;0.95;0.976;0.903;0.95;0.95;0.944;0.977;0.946;0.957;0.953;0.974;0.975;0.962;0.968;0.965;0.968;0.976;0.97;0.975;0.95;0.972;0.979;0.981;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.56;24.26;25.98;27.19;22.61;16.52;8.02;12.01;33.15;34.27;35.8;36.97;33.86;37.0;38.39;39.99;39.23;37.98;38.94;37.45;37.98;28.83;28.08;29.1;29.17;27.98;24.11;22.18;23.9;18.79;20.61;33.23;34.81;36.11;37.11;35.06;37.09;36.97;37.93;39.4;40.28;41.36;42.78;43.06;44.3;42.77;45.54;43.97;44.0;44.26;43.14;43.96;44.46;43.0;44.96;46.53;46.21;46.16;46.74;48.42;48.91;50.51;49.39;46.39;46.75;46.0;46.49;47.25;51.92;44.16;43.99;45.17;43.79;43.87;42.92;43.37;43.18;41.72;45.02;46.19;46.88;47.0;46.93;47.87;50.1;50.57;48.21;48.79;48.38;48.04;48.96;51.74;53.86;52.99;54.34;48.28;47.46;47.41;47.78;47.7;46.88;45.74;45.32;44.11;45.64;45.29;46.87;44.56;44.16;43.41;42.89;44.84;45.02;45.11;48.44;42.69;42.24;42.39;41.84;41.86;40.99;38.6;37.09;39.48;42.35;43.18;42.73;42.88;43.48;45.66;51.28;55.26;57.15;57.9;58.11;34.55;35.73;35.93;35.18;35.8;35.85;37.03;39.07;38.75;42.34;35.74;36.78;36.8;37.21;36.47;36.91;36.27;35.9;36.63;29.99;28.42;27.65;26.84;27.62;29.14;26.22;28.11;25.96;25.12;28.6;30.18;31.36;31.24;30.51;32.08;30.18;31.45;31.08;34.43;31.72;32.02;32.37;32.43;32.75;32.79;33.21;32.31;31.34;31.86;30.5;31.58;24.32;23.66;24.34;23.1;22.43;24.98;25.62;27.29;27.65;24.85;25.07;26.57;26.97;26.13;23.58;22.54;32.04;32.53;33.58;34.38;32.27;31.07;33.94;33.94;34.23;34.46;33.75;35.18;34.97;34.55;35.08;35.08;34.34;33.68;34.47;33.11;37.61;38.38;38.9;39.16;37.57;39.14;39.21;37.94;43.01;40.0;41.69;42.1;42.8;41.87;44.32;27.21;27.49;27.54;28.66;27.75;27.44;25.27;28.1;26.18;25.42;24.53;26.04;26.03;23.19;22.34;21.79;22.72;22.08;21.93;18.84;21.49;20.95;20.44;19.99;18.66;20.34;22.1;21.13;19.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;11;7;5;7;8;10;7;10;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;10;7;9;6;9;9 8;5;8;10;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8 8;5;8;10;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_A:MET.180-.;1XA8_A:ALA.184-.;1XA8_A:ILE.187-.;1XA8_D:HIS.52-.;1XA8_D:CYS.54-.;1XA8_D:GLY.55-.;1XA8_D:CYS.56-.;1XA8_D:THR.57-.;1XA8_D:LYS.58-.;1XA8_D:CYS.59-.;1XA8_D:LYS.61-.;1XA8_D:ASN.91-.;1XA8_D:GLU.93-.;1XA8_D:ALA.94-.;1XA8_D:PRO.95-.;1XA8_D:ILE.96-.;1XA8_D:GLN.97-.;1XA8_D:ARG.98-.;1XA8_D:ARG.111-.;1XA8_D:ILE.112-.;1XA8_D:HIS.117-.;1XA8_D:PHE.119-.;1XA8_D:PHE.124-.;1XA8_D:ALA.142-.;1XA8_D:PHE.143-.;1XA8_D:SER.145-.;1XA8_D:SER.146-.;1XA8_D:ILE.147-.;1XA8_D:GLU.149-.;1XA8_D:SER.150-.;1XA8_D:ASP.173-.;1XA8_D:ALA.174-.;1XA8_D:LEU.175-.;1XA8_D:ILE.183-. 0.0 0.0 0.0 0.0 0.0 False False S . 4.0 20.0 20.0 20.0 False 46.31;48.16;48.55;47.42;48.57;48.21;48.25;49.03;50.54;47.94;47.59;47.62;49.74;47.52;47.12;46.65;44.31;43.11;42.96;43.89 46.30999755859375;48.15999984741211;48.54999923706055;47.42000198364258;48.56999969482422;48.209999084472656;48.25;49.029998779296875;50.540000915527344;47.94000244140625;47.59000015258789;47.619998931884766;49.7400016784668;47.52000045776367;47.119998931884766;46.64999771118164;44.30999755859375;43.1099967956543;42.96000289916992;43.88999938964844 38.380001068115234;43.0049991607666;43.0;40.82000160217285;43.88999938964844;43.96500205993652;43.92500114440918;44.46000289916992;46.479997634887695;45.1099967956543;45.03499984741211;45.290000915527344;43.1099967956543;43.970001220703125;44.900001525878906;46.349998474121094;46.29999923706055;46.80500030517578;46.369998931884766;46.96500015258789 True 20.0 20.0 0.0 0.2462818622589111 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_S 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__1__1.D__1.S 1xa8 1 artifact 15 7 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.S D 4 1xa8__1__1.S 1 S GSH SMALLMOLECULE cofactor 11 39.95795;-25.56955;22.37395 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 15 7 1.D_146_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_146_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_98_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_143_type:hydrophobic_contacts;1.D_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.X D 6 1.D_98_95;1.D_96_93;1.D_146_143;1.D_143_140;1.D_57_54;1.D_58_55 1.D_54_51;1.D_55_52;1.D_56_53;1.D_57_54;1.D_58_55;1.D_59_56;1.D_94_91;1.D_95_92;1.D_96_93;1.D_97_94;1.D_98_95;1.D_117_114;1.D_143_140;1.D_146_143;1.D_149_146 14.0 3.14 18.0 1.24 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '2242', '2112', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['65.15', '68.63', '65.96', '64.24', '56.82', '75.87', '74.63', '42.21', '41.24', '22.01', '40.75', '70.92', '70.16', '105.46', '105.71'] ['15.00', '13.48', '29.86', '29.83', '13.89', '29.37', '30.08', '5.15', '5.39', '18.54', '34.07', '4.28', '4.11', '37.62', '38.42'] ['15.37', '7.23', '3.14', '0.96', '1.51', '0.16', '0.01', '20.83', '13.73', '1.10', '8.46', '31.81', '9.56', '4.11', '4.37'] ['0.00', '0.30', '1.37', '1.59', '0.27', '2.27', '3.08', '0.00', '0.00', '4.27', '3.45', '0.00', '0.06', '0.70', '1.05'] ['-78.66', '100.15', '160.61', '-20.59', '129.99', '119.49', '-62.01', '-131.59', '46.91', '45.40', '-78.61', '-102.69', '76.10', '134.15', '-45.67'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.36', '8.85'] ['1.42', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.84'] ['-3.51'] ['110.25'] ['SG2', 'HA31'] ['2.58', '2.58'] ['0.44', '0.44'] ['107', '107'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040590 53 1XA8__J__GSH 0.935 0.199 30.93 0.6 20.0 1.0 B 201.0 J 4.0 . True 0.124;0.15;0.13;0.105;0.126;0.193;0.103;0.139;0.133;0.128;0.117;0.196;0.092;0.115;0.129;0.113;0.127;0.11;0.138;0.142;0.146;0.121;0.121;0.13;0.133;0.141;0.141;0.152;0.113;0.109;0.136;0.115;0.126;0.132;0.132;0.153 -0.483;0.35;-0.225;-0.541;-0.422;-0.068;-0.58;-0.176;-0.812;-0.534;-0.631;0.091;-0.919;-0.516;-0.617;-0.857;-0.748;-0.973;-0.467;-0.212;-0.204;-0.623;-0.449;-0.472;-0.272;-0.148;-0.416;-0.232;-0.94;-0.644;-0.376;-0.546;-0.684;-0.567;-0.271;-0.216 0.988;0.993;0.972;0.977;0.974;0.925;0.981;0.984;0.98;0.988;0.987;0.95;0.972;0.979;0.961;0.983;0.961;0.97;0.96;0.975;0.965;0.974;0.983;0.984;0.98;0.978;0.985;0.98;0.97;0.983;0.974;0.98;0.973;0.972;0.984;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.66;16.89;18.69;19.99;15.22;16.21;15.18;14.13;16.84;15.33;18.33;19.07;19.4;16.8;18.91;21.39;20.47;21.86;23.36;23.94;24.87;25.45;25.66;24.66;25.38;31.09;25.32;26.13;26.51;24.55;26.9;25.51;26.91;28.16;29.1;28.25;27.88;29.19;33.06;40.16;46.21;40.95;27.06;27.21;24.44;23.84;27.73;37.32;22.43;20.52;20.78;22.81;20.07;17.39;16.87;16.54;19.45;19.93;17.45;20.79;16.15;17.32;20.38;20.07;20.29;19.04;19.97;16.87;18.44;20.2;21.2;17.81;18.86;19.88;20.71;19.36;15.55;18.04;25.76;26.3;27.64;27.73;25.69;25.64;30.44;20.84;32.31;32.7;31.74;32.85;33.56;39.22;43.39;47.79;45.09;30.85;29.28;28.75;28.32;28.85;27.7;25.81;25.07;24.26;27.71;27.08;26.94;23.7;21.68;22.54;22.45;21.71;21.31;17.89;19.43;22.5;23.09;22.45;22.55;23.93;27.05;31.37;33.6;32.87;22.29;21.93;21.76;21.64;21.8;20.04;23.19;28.05;30.6;28.64;29.55;25.46;26.01;26.66;27.18;26.06;25.95;25.28;30.07;29.0;24.72;29.55;27.13;27.81;29.68;30.53;28.29;27.1;26.22;25.26;34.81;33.57;32.47;33.51;33.52;32.03;32.11;31.81;32.79;31.91;29.81;30.28;30.01;29.14;31.47;32.4;33.71;34.13;37.19;37.44;38.54;21.62;20.86;19.89;18.69;21.02;20.92;24.31;21.93;21.59;25.24;21.27;18.26;19.04;18.83;19.96;17.85;18.25;18.49;18.88;20.18;17.29;20.08;22.11;20.57;21.44;21.48;19.44;18.32;17.53;18.62;18.22;17.53;12.7;19.95;20.13;20.3;21.14;20.71;19.53;19.8;18.63;18.75;18.44;18.18;20.21;15.05;18.92;18.71;17.31;19.02;17.04;17.59;14.99;15.51;13.06;21.29;23.17;24.06;24.95;24.08;24.76;25.99;29.83;32.44;25.37;25.58;26.09;26.47;26.21;28.62;18.65;19.02;19.62;19.57;18.18;19.16;26.76;19.21;19.7;19.77;20.06;19.79;20.08;20.0;20.75;20.6;19.99;19.86;23.02;23.73;22.32;27.34;27.98;29.46;29.44;29.02;29.1;26.59;31.75;17.97;15.73;16.02;16.18;14.25;22.59;22.32;22.03;22.65;22.29;23.24;22.8;22.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;7;5;7;8;10;7;15;10;8;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;9;10;7;9;6;9;9;6;9 10;6;4;6;7;9;6;14;9;7;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;5;8 10;6;4;6;7;9;6;14;9;7;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_B:HIS.52-.;1XA8_B:CYS.54-.;1XA8_B:GLY.55-.;1XA8_B:CYS.56-.;1XA8_B:THR.57-.;1XA8_B:LYS.58-.;1XA8_B:CYS.59-.;1XA8_B:TRP.60-.;1XA8_B:LYS.61-.;1XA8_B:VAL.70-.;1XA8_B:ASN.91-.;1XA8_B:GLU.93-.;1XA8_B:ALA.94-.;1XA8_B:PRO.95-.;1XA8_B:ILE.96-.;1XA8_B:GLN.97-.;1XA8_B:ARG.98-.;1XA8_B:ARG.111-.;1XA8_B:ILE.112-.;1XA8_B:HIS.117-.;1XA8_B:PHE.119-.;1XA8_B:PHE.124-.;1XA8_B:ALA.142-.;1XA8_B:PHE.143-.;1XA8_B:SER.145-.;1XA8_B:SER.146-.;1XA8_B:ILE.147-.;1XA8_B:ILE.148-.;1XA8_B:GLU.149-.;1XA8_B:SER.150-.;1XA8_B:ASP.173-.;1XA8_B:ALA.174-.;1XA8_B:LEU.175-.;1XA8_B:ILE.183-.;1XA8_C:ALA.184-.;1XA8_C:ILE.187-. 0.0 0.0 0.0 0.0 0.0 False False J . 4.0 20.0 20.0 20.0 False 31.99;33.2;33.3;32.4;32.61;33.8;33.97;31.95;33.27;30.32;31.76;31.02;32.52;31.17;35.07;29.97;27.06;24.93;23.94;24.26 31.989999771118164;33.20000076293945;33.29999923706055;32.400001525878906;32.6099967956543;33.79999923706055;33.970001220703125;31.94999885559082;33.27000045776367;30.31999969482422;31.760000228881836;31.020000457763672;32.52000045776367;31.170000076293945;35.06999969482422;29.969999313354492;27.059999465942383;24.93000030517578;23.940000534057617;24.260000228881836 24.079999923706055;25.34999942779541;25.369998931884766;24.710000038146973;26.0600004196167;26.510000228881836;28.15999984741211;28.204999923706055;25.510000228881836;27.71000099182129;27.720001220703125;28.15999984741211;27.700000762939453;25.3799991607666;25.479999542236328;28.25;27.8799991607666;28.204999923706055;28.480000495910645;28.049999237060547 True 20.0 20.0 0.0 0.2596516609191894 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_J 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__2__1.B__1.J 1xa8 2 artifact 15 11 1.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.J B 4 1xa8__2__1.J 1 J GSH SMALLMOLECULE cofactor 11 20.855150000000002;23.917700000000004;35.85125000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 15 11 1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.B_58_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.B_58_type:hydrophobic_contacts;1.B_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_146_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_146_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_98_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_98_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.V B 6 1.B_96_95;1.B_57_56;1.B_146_145;1.B_98_97;1.B_58_57 1.B_54_53;1.B_55_54;1.B_56_55;1.B_57_56;1.B_58_57;1.B_59_58;1.B_94_93;1.B_95_94;1.B_96_95;1.B_98_97;1.B_117_116;1.B_143_142;1.B_146_145;1.B_149_148;1.B_175_174 14.0 3.07 18.0 1.59 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '117', '116', '1178', '1624', '285', '285'] ['61.27', '64.09', '74.10', '72.59', '44.64', '50.17', '91.06', '90.85', '55.75', '57.38'] ['18.70', '16.09', '30.10', '30.07', '18.57', '15.89', '4.15', '3.98', '27.39', '24.74'] ['8.49', '3.26', '0.66', '1.33', '23.74', '29.46', '52.08', '30.36', '4.63', '7.87'] ['1.82', '0.15', '0.91', '0.91', '0.00', '0.00', '0.00', '0.00', '0.70', '0.35'] ['-71.77', '107.25', '168.86', '-12.12', '22.76', '-99.61', '-82.41', '96.89', '54.30', '-123.27'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.57', '9.22'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '85', '34', '303'] ['113.38', '124.09', '109.76', '114.19', '112.74'] ['3.41', '2.27', '2.06', '1.12', '3.47'] ['0.17', '0.01', '0.59', '0.52', '0.18'] ['2.97', '-3.47', '-2.09', '-3.22', '2.48'] ['123.49', '116.22', '105.45', '110.57', '121.35'] ['O12', 'HN2', 'O31'] ['2.23', '1.60', '2.21'] ['0.56', '0.50', '0.40'] ['46', '76', '132'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040594 57 1XA8__N__GSH 0.906 0.185 43.04 0.6 20.0 1.0 C 201.0 N 4.0 . True 0.189;0.132;0.124;0.176;0.11;0.16;0.098;0.132;0.191;0.141;0.178;0.225;0.292;0.143;0.151;0.134;0.118;0.177;0.108;0.11;0.129;0.105;0.115;0.12;0.124;0.134;0.137;0.128;0.163;0.153;0.182;0.127;0.144;0.136;0.201;0.122 0.578;-0.567;-0.4;0.169;-0.442;0.216;-0.679;-0.325;-0.093;0.172;-0.254;0.954;1.283;-0.092;0.047;-0.533;-0.789;-0.085;-1.0;-0.935;-0.408;-0.891;-0.724;-0.465;-0.573;-0.256;-0.21;-0.634;-0.048;-0.443;0.489;-0.503;-0.076;-0.52;0.775;-0.734 0.976;0.972;0.954;0.979;0.979;0.984;0.952;0.958;0.891;0.933;0.922;0.921;0.879;0.941;0.964;0.964;0.978;0.909;0.978;0.964;0.966;0.971;0.979;0.98;0.975;0.974;0.956;0.975;0.954;0.944;0.953;0.959;0.981;0.975;0.979;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.0;24.89;26.23;27.48;23.94;19.01;8.24;6.14;27.34;27.98;29.46;29.44;29.02;29.1;26.59;31.75;30.47;31.22;32.18;31.85;30.08;35.28;36.02;37.19;38.31;35.72;36.34;35.38;36.26;32.79;33.71;35.26;35.0;33.36;34.8;36.55;38.37;39.61;40.39;41.32;42.25;43.05;42.99;41.83;45.01;44.56;45.59;46.28;46.49;45.63;46.2;43.93;47.26;48.33;48.2;47.93;47.99;49.34;49.55;53.56;52.08;48.89;48.82;47.12;47.11;49.69;55.78;42.29;42.15;42.84;43.09;41.31;41.12;39.54;41.82;40.58;50.89;51.19;50.92;50.49;52.04;52.97;52.42;53.56;49.82;49.33;48.17;47.44;50.12;53.02;56.42;58.94;58.21;46.56;45.07;44.17;43.93;44.48;43.54;42.53;41.74;40.99;42.08;43.02;43.29;41.35;41.23;41.25;41.66;41.03;40.74;41.08;40.8;40.93;40.67;41.1;40.77;40.47;39.67;37.24;37.02;38.19;41.77;43.01;43.36;42.81;43.37;46.01;52.54;56.71;56.67;56.2;56.37;34.17;34.26;34.65;33.71;34.73;33.85;32.63;36.07;38.02;36.1;37.27;35.47;35.84;36.51;35.98;35.79;34.48;33.9;31.6;32.21;31.85;31.29;31.71;32.03;34.1;34.71;36.36;34.07;32.85;29.72;30.74;30.93;31.95;30.96;32.2;32.47;33.78;33.1;35.04;33.72;27.48;28.58;29.23;30.45;28.26;27.95;30.03;26.99;28.39;28.2;26.42;22.79;22.58;23.12;23.07;21.96;23.48;24.13;25.56;26.54;23.31;21.87;24.45;23.41;24.56;21.5;22.0;29.94;29.6;30.18;30.43;29.91;27.9;30.37;30.17;30.5;30.47;30.07;33.36;31.24;31.24;31.79;32.22;31.49;31.48;29.84;31.41;32.52;32.37;34.69;35.29;31.7;30.29;31.73;31.42;36.62;38.05;38.7;39.76;37.99;38.72;39.95;41.42;42.56;39.54;40.01;40.42;40.85;40.42;42.41;27.55;27.41;27.12;27.32;28.15;29.64;28.06;34.48;25.28;23.99;22.78;23.79;24.05;21.8;21.83;21.44;20.77;20.78;21.85;22.7;22.24;21.73;20.86;20.96;21.62;19.42;16.01;5.02;10.78;19.0;17.65;17.98;19.27;17.92;17.03;16.78;15.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;9;7;5;7;8;10;7;10;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;9;10;7;9;6;9;9;9 8;8;5;8;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;8 8;8;5;8;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_B:MET.180-.;1XA8_B:ILE.183-.;1XA8_B:ALA.184-.;1XA8_B:ILE.187-.;1XA8_C:CYS.54-.;1XA8_C:GLY.55-.;1XA8_C:CYS.56-.;1XA8_C:THR.57-.;1XA8_C:LYS.58-.;1XA8_C:CYS.59-.;1XA8_C:LYS.61-.;1XA8_C:ASN.91-.;1XA8_C:GLU.93-.;1XA8_C:ALA.94-.;1XA8_C:PRO.95-.;1XA8_C:ILE.96-.;1XA8_C:GLN.97-.;1XA8_C:ARG.98-.;1XA8_C:ARG.111-.;1XA8_C:ILE.112-.;1XA8_C:HIS.117-.;1XA8_C:PHE.119-.;1XA8_C:PHE.124-.;1XA8_C:ALA.142-.;1XA8_C:PHE.143-.;1XA8_C:SER.145-.;1XA8_C:SER.146-.;1XA8_C:ILE.147-.;1XA8_C:ILE.148-.;1XA8_C:GLU.149-.;1XA8_C:SER.150-.;1XA8_C:ASP.173-.;1XA8_C:ALA.174-.;1XA8_C:LEU.175-.;1XA8_C:MET.180-.;1XA8_C:ILE.183-. 0.0 0.0 0.0 0.0 0.0 False False N . 4.0 20.0 20.0 20.0 False 43.45;41.62;40.77;39.75;39.48;43.73;44.57;44.88;45.1;44.04;44.91;44.35;43.63;44.6;47.22;43.27;41.85;41.28;41.92;40.46 43.45000076293945;41.619998931884766;40.77000045776367;39.75;39.480003356933594;43.72999954223633;44.56999969482422;44.880001068115234;45.099998474121094;44.040000915527344;44.90999984741211;44.349998474121094;43.62999725341797;44.599998474121094;47.220001220703125;43.27000045776367;41.849998474121094;41.28000259399414;41.92000198364258;40.46000289916992 39.480003356933594;39.6099967956543;40.38999938964844;39.57499885559082;41.92000198364258;41.724998474121094;41.42000198364258;41.92000198364258;41.52000045776367;43.15999984741211;41.82999801635742;41.82999801635742;40.91499900817871;41.040000915527344;43.15999984741211;42.38999938964844;42.08000183105469;43.98500061035156;44.415000915527344;43.454999923706055 True 20.0 20.0 0.0 0.2517933845520019 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_N 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__2__1.C__1.N 1xa8 2 artifact 17 7 1.C C 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.B;1.C B;C 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.N C 4 1xa8__2__1.N 1 N GSH SMALLMOLECULE cofactor 11 27.1647;25.656850000000002;22.43255 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 17 7 1.C_149_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_146_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.C_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_143_type:hydrophobic_contacts;1.C_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.B;1.C B;C 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.C_98_95;1.C_96_93;1.C_146_143;1.C_149_146;1.C_143_140;1.C_57_54;1.C_58_55 1.B_187_186;1.C_54_51;1.C_55_52;1.C_56_53;1.C_57_54;1.C_58_55;1.C_59_56;1.C_94_91;1.C_95_92;1.C_96_93;1.C_97_94;1.C_98_95;1.C_117_114;1.C_143_140;1.C_146_143;1.C_147_144;1.C_149_146 14.0 3.12 18.0 1.57 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,N3,CA3'] ['55', '677', '928', '1831', '1624'] ['83.40', '88.50', '60.84', '60.90', '17.23'] ['22.50', '22.00', '4.09', '3.88', '7.21'] ['24.12', '3.23', '39.54', '33.50', '0.32'] ['0.00', '0.30', '0.00', '0.00', '4.00'] ['-111.03', '69.51', '-112.88', '66.68', '22.71'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.35', '8.80'] ['1.42', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'O2,C2,CA2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '372', '34', '3515', '303', '9832'] ['113.84', '113.04', '111.28', '120.45', '112.74', '123.30'] ['2.33', '2.23', '1.43', '2.10', '3.47', '2.49'] ['2.43', '0.21', '0.01', '0.01', '0.02', '0.00'] ['-2.80', '-2.48', '2.11', '-2.09', '2.86', '-2.44'] ['107.31', '107.50', '114.29', '116.06', '122.67', '117.22'] ['O32'] ['2.06'] ['0.55'] ['53'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040598 61 1XA8__G__GSH 0.925 0.217 33.85 0.6 20.0 1.0 A 201.0 G 4.0 . True 0.125;0.135;0.135;0.122;0.108;0.206;0.095;0.133;0.129;0.142;0.199;0.105;0.105;0.129;0.122;0.134;0.113;0.105;0.123;0.13;0.108;0.125;0.124;0.137;0.164;0.164;0.106;0.14;0.146;0.156;0.126;0.212;0.133;0.138;0.137 -0.468;0.053;-0.151;-0.204;-0.714;0.093;-0.739;-0.812;-0.518;-0.264;0.128;-0.708;-0.672;-0.617;-0.735;-0.655;-0.885;-0.768;-0.59;-0.472;-0.66;-0.556;-0.411;-0.21;-0.032;-0.307;-0.691;-0.32;-0.044;-0.194;-0.667;0.954;-0.55;-0.173;-0.483 0.992;0.983;0.969;0.979;0.974;0.894;0.957;0.975;0.984;0.983;0.946;0.944;0.977;0.973;0.98;0.961;0.966;0.976;0.957;0.984;0.987;0.976;0.989;0.982;0.976;0.959;0.959;0.981;0.982;0.947;0.954;0.983;0.981;0.98;0.974 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 16.5;16.15;16.86;17.25;15.09;13.3;9.08;10.97;12.27;10.33;18.87;17.54;17.77;16.83;16.58;23.61;18.02;18.96;19.82;20.39;21.96;22.43;21.41;20.65;22.74;29.17;21.46;22.09;22.85;23.04;22.77;20.35;22.05;24.51;24.6;23.88;23.29;23.62;24.67;33.28;37.53;33.56;24.65;25.13;23.83;23.64;25.8;36.93;18.6;17.58;18.48;18.2;17.54;18.19;16.17;21.25;23.08;19.95;20.61;21.02;20.11;20.15;20.54;20.28;25.3;25.75;27.33;27.77;25.26;26.46;25.82;28.22;32.34;32.74;31.62;31.4;33.98;40.17;46.14;49.66;48.46;30.0;28.46;28.01;27.94;27.32;27.38;25.17;24.06;22.82;26.67;26.93;26.0;23.33;20.53;21.5;20.74;20.43;19.82;18.17;18.73;21.25;21.59;21.68;21.38;22.27;22.92;22.78;27.63;22.42;21.76;20.69;20.54;19.89;20.81;22.56;25.58;34.67;34.19;32.54;33.42;23.69;25.19;26.95;27.81;25.61;22.89;23.27;21.09;35.18;34.02;33.34;33.93;33.84;31.86;33.5;33.42;35.74;34.52;31.52;31.37;30.42;29.17;32.67;34.41;39.35;36.37;41.15;37.68;37.77;20.63;19.98;18.95;18.39;19.95;20.57;22.72;23.32;23.54;23.36;21.86;19.76;19.82;20.31;19.89;19.77;19.27;19.39;19.83;20.69;18.44;18.42;14.54;20.09;16.91;22.96;19.33;20.15;20.75;21.51;22.2;21.7;20.46;20.93;20.66;20.25;20.28;20.73;23.51;19.55;17.53;19.4;19.79;17.73;15.43;13.15;15.69;22.1;22.97;23.2;24.19;22.97;22.77;24.91;25.04;28.11;23.53;24.26;24.23;23.86;25.21;28.06;22.64;23.44;23.71;24.72;23.06;26.08;26.88;31.08;22.4;21.88;21.85;21.3;21.63;21.52;21.96;22.55;22.87;21.09;24.27;26.85;20.84;31.14;31.89;32.43;32.11;32.13;30.99;30.19;30.26;19.3;18.48;18.32;18.75;17.63;12.53;4.15;3.22;20.95;20.44;19.99;18.66;20.34;22.1;21.13;19.63;19.3;18.75;18.46;16.98;17.45;22.17;21.69;21.67;23.3;21.53;21.54;19.76;22.92 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;7;5;7;8;10;7;10;8;9;10;6;8;9;10;12;9;11;12;12;6;12;7;7;9;10;7;9;6;9;9;9;9;6;9 10;6;4;6;7;9;6;9;7;8;9;5;7;8;9;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8;8;8;5;8 10;6;4;6;7;9;6;9;7;8;9;5;7;8;9;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8;8;8;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_A:HIS.52-.;1XA8_A:CYS.54-.;1XA8_A:GLY.55-.;1XA8_A:CYS.56-.;1XA8_A:THR.57-.;1XA8_A:LYS.58-.;1XA8_A:CYS.59-.;1XA8_A:LYS.61-.;1XA8_A:VAL.70-.;1XA8_A:ASN.91-.;1XA8_A:GLU.93-.;1XA8_A:ALA.94-.;1XA8_A:PRO.95-.;1XA8_A:ILE.96-.;1XA8_A:GLN.97-.;1XA8_A:ARG.98-.;1XA8_A:ILE.112-.;1XA8_A:HIS.117-.;1XA8_A:PHE.119-.;1XA8_A:PHE.124-.;1XA8_A:ALA.142-.;1XA8_A:PHE.143-.;1XA8_A:SER.145-.;1XA8_A:SER.146-.;1XA8_A:ILE.147-.;1XA8_A:GLU.149-.;1XA8_A:SER.150-.;1XA8_A:ASP.173-.;1XA8_A:ALA.174-.;1XA8_A:LEU.175-.;1XA8_A:ILE.183-.;1XA8_D:MET.180-.;1XA8_D:ILE.183-.;1XA8_D:ALA.184-.;1XA8_D:ILE.187-. 0.0 0.0 0.0 0.0 0.0 False False G . 4.0 20.0 20.0 20.0 False 23.79;25.14;24.01;24.73;21.95;26.63;29.99;32.8;36.25;33.31;36.27;38.79;41.88;36.36;39.25;39.93;41.16;41.01;43.7;39.97 23.790000915527344;25.14000129699707;24.010000228881836;24.73000144958496;21.94999885559082;26.630001068115234;29.989999771118164;32.79999923706055;36.25;33.30999755859375;36.27000045776367;38.790000915527344;41.880001068115234;36.36000061035156;39.25;39.93000030517578;41.15999984741211;41.0099983215332;43.70000076293945;39.970001220703125 21.959999084472656;22.58500099182129;22.88499927520752;23.510000228881836;22.964999198913574;22.920000076293945;24.510000228881836;24.635000228881836;24.670000076293945;24.649999618530273;24.625;26.670000076293945;27.15499973297119;23.35999870300293;23.610000610351562;26.65000057220459;25.579999923706055;27.125;28.010000228881836;26.690000534057617 True 20.0 20.0 0.0 0.2743327617645263 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_G 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__3__1.A__1.G 1xa8 3 artifact 16 10 1.A A 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.A;1.D A;D 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.G A 4 1xa8__3__1.G 1 G GSH SMALLMOLECULE cofactor 11 46.9083;-23.882800000000003;35.53340000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 16 10 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;1.A_58_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_146_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_146_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_149_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_98_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True 1.A A 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.A;1.D A;D 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.U A 6 1.A_149_148;1.A_98_97;1.A_96_95;1.A_146_145;1.A_57_56;1.A_58_57 1.A_54_53;1.A_55_54;1.A_56_55;1.A_57_56;1.A_58_57;1.A_59_58;1.A_94_93;1.A_95_94;1.A_96_95;1.A_98_97;1.A_143_142;1.A_146_145;1.A_149_148;1.A_150_149;1.A_175_174;1.D_187_184 14.0 3.14 18.0 1.72 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,N2,CA2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '1831', '116', '1178', '1624', '285', '285'] ['72.28', '77.62', '67.30', '70.26', '62.65', '70.15', '53.03', '16.07', '40.12', '53.49', '52.75', '54.99', '56.38'] ['12.83', '14.01', '26.57', '26.47', '23.27', '50.12', '8.26', '7.63', '35.31', '5.32', '4.86', '28.27', '25.91'] ['28.01', '1.24', '1.66', '1.42', '14.94', '22.53', '2.23', '0.24', '7.05', '14.25', '0.89', '3.40', '6.25'] ['0.00', '0.59', '2.51', '2.28', '0.00', '0.00', '0.54', '3.50', '4.31', '0.00', '0.12', '0.70', '0.35'] ['91.30', '-86.17', '-29.08', '153.44', '-143.25', '-25.49', '-117.09', '21.57', '-77.19', '-120.24', '58.60', '53.08', '-124.89'] ['OE1,CD1', 'O2,C2', 'O32,C3'] ['10000', '10000', '9831'] ['1.23', '1.23', '1.30'] ['0.02', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['9.01', '9.04', '-2.19'] ['1.41', '1.41', '1.23'] ['CB1,CA1,C1', 'O12,C1,O11', 'OE1,CD1,CG1', 'CB2,CA2,N2', 'CB2,CA2,C2', 'O32,C3,CA3'] ['93', '7200', '2669', '34', '85', '303'] ['110.30', '124.09', '122.02', '111.28', '109.76', '112.74'] ['2.38', '2.27', '1.83', '1.43', '2.06', '3.47'] ['3.41', '0.01', '0.06', '0.47', '0.07', '0.02'] ['3.78', '-2.72', '-2.65', '2.45', '-2.41', '2.75'] ['119.31', '117.91', '117.16', '114.77', '104.80', '122.31'] ['O12'] ['2.07'] ['0.55'] ['52'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040602 65 1XA8__S__GSH 0.891 0.199 47.17 0.6 20.0 1.0 D 201.0 S 4.0 . True 0.17;0.118;0.184;0.116;0.114;0.156;0.09;0.142;0.188;0.104;0.147;0.172;0.215;0.129;0.141;0.167;0.103;0.169;0.124;0.108;0.117;0.14;0.122;0.134;0.128;0.105;0.116;0.168;0.124;0.21;0.138;0.126;0.124;0.133 0.268;-0.498;0.303;-0.603;-0.362;0.157;-0.838;-0.162;-0.13;-0.56;-0.638;0.176;0.327;-0.319;-0.109;0.018;-0.993;-0.191;-0.788;-0.968;-0.588;-0.305;-0.606;-0.238;-0.506;-0.707;-0.536;0.035;-0.804;0.924;-0.348;-0.368;-0.716;-0.55 0.976;0.951;0.972;0.987;0.982;0.945;0.956;0.921;0.921;0.936;0.95;0.976;0.903;0.95;0.95;0.944;0.977;0.946;0.957;0.953;0.974;0.975;0.962;0.968;0.965;0.968;0.976;0.97;0.975;0.95;0.972;0.979;0.981;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 24.56;24.26;25.98;27.19;22.61;16.52;8.02;12.01;33.15;34.27;35.8;36.97;33.86;37.0;38.39;39.99;39.23;37.98;38.94;37.45;37.98;28.83;28.08;29.1;29.17;27.98;24.11;22.18;23.9;18.79;20.61;33.23;34.81;36.11;37.11;35.06;37.09;36.97;37.93;39.4;40.28;41.36;42.78;43.06;44.3;42.77;45.54;43.97;44.0;44.26;43.14;43.96;44.46;43.0;44.96;46.53;46.21;46.16;46.74;48.42;48.91;50.51;49.39;46.39;46.75;46.0;46.49;47.25;51.92;44.16;43.99;45.17;43.79;43.87;42.92;43.37;43.18;41.72;45.02;46.19;46.88;47.0;46.93;47.87;50.1;50.57;48.21;48.79;48.38;48.04;48.96;51.74;53.86;52.99;54.34;48.28;47.46;47.41;47.78;47.7;46.88;45.74;45.32;44.11;45.64;45.29;46.87;44.56;44.16;43.41;42.89;44.84;45.02;45.11;48.44;42.69;42.24;42.39;41.84;41.86;40.99;38.6;37.09;39.48;42.35;43.18;42.73;42.88;43.48;45.66;51.28;55.26;57.15;57.9;58.11;34.55;35.73;35.93;35.18;35.8;35.85;37.03;39.07;38.75;42.34;35.74;36.78;36.8;37.21;36.47;36.91;36.27;35.9;36.63;29.99;28.42;27.65;26.84;27.62;29.14;26.22;28.11;25.96;25.12;28.6;30.18;31.36;31.24;30.51;32.08;30.18;31.45;31.08;34.43;31.72;32.02;32.37;32.43;32.75;32.79;33.21;32.31;31.34;31.86;30.5;31.58;24.32;23.66;24.34;23.1;22.43;24.98;25.62;27.29;27.65;24.85;25.07;26.57;26.97;26.13;23.58;22.54;32.04;32.53;33.58;34.38;32.27;31.07;33.94;33.94;34.23;34.46;33.75;35.18;34.97;34.55;35.08;35.08;34.34;33.68;34.47;33.11;37.61;38.38;38.9;39.16;37.57;39.14;39.21;37.94;43.01;40.0;41.69;42.1;42.8;41.87;44.32;27.21;27.49;27.54;28.66;27.75;27.44;25.27;28.1;26.18;25.42;24.53;26.04;26.03;23.19;22.34;21.79;22.72;22.08;21.93;18.84;21.49;20.95;20.44;19.99;18.66;20.34;22.1;21.13;19.63 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;6;9;11;7;5;7;8;10;7;10;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;10;7;9;6;9;9 8;5;8;10;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8 8;5;8;10;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;9;6;8;5;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_A:MET.180-.;1XA8_A:ALA.184-.;1XA8_A:ILE.187-.;1XA8_D:HIS.52-.;1XA8_D:CYS.54-.;1XA8_D:GLY.55-.;1XA8_D:CYS.56-.;1XA8_D:THR.57-.;1XA8_D:LYS.58-.;1XA8_D:CYS.59-.;1XA8_D:LYS.61-.;1XA8_D:ASN.91-.;1XA8_D:GLU.93-.;1XA8_D:ALA.94-.;1XA8_D:PRO.95-.;1XA8_D:ILE.96-.;1XA8_D:GLN.97-.;1XA8_D:ARG.98-.;1XA8_D:ARG.111-.;1XA8_D:ILE.112-.;1XA8_D:HIS.117-.;1XA8_D:PHE.119-.;1XA8_D:PHE.124-.;1XA8_D:ALA.142-.;1XA8_D:PHE.143-.;1XA8_D:SER.145-.;1XA8_D:SER.146-.;1XA8_D:ILE.147-.;1XA8_D:GLU.149-.;1XA8_D:SER.150-.;1XA8_D:ASP.173-.;1XA8_D:ALA.174-.;1XA8_D:LEU.175-.;1XA8_D:ILE.183-. 0.0 0.0 0.0 0.0 0.0 False False S . 4.0 20.0 20.0 20.0 False 46.31;48.16;48.55;47.42;48.57;48.21;48.25;49.03;50.54;47.94;47.59;47.62;49.74;47.52;47.12;46.65;44.31;43.11;42.96;43.89 46.30999755859375;48.15999984741211;48.54999923706055;47.42000198364258;48.56999969482422;48.209999084472656;48.25;49.029998779296875;50.540000915527344;47.94000244140625;47.59000015258789;47.619998931884766;49.7400016784668;47.52000045776367;47.119998931884766;46.64999771118164;44.30999755859375;43.1099967956543;42.96000289916992;43.88999938964844 38.380001068115234;43.0049991607666;43.0;40.82000160217285;43.88999938964844;43.96500205993652;43.92500114440918;44.46000289916992;46.479997634887695;45.1099967956543;45.03499984741211;45.290000915527344;43.1099967956543;43.970001220703125;44.900001525878906;46.349998474121094;46.29999923706055;46.80500030517578;46.369998931884766;46.96500015258789 True 20.0 20.0 0.0 0.2462818622589111 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_S 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__3__1.D__1.S 1xa8 3 artifact 15 7 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.S D 4 1xa8__3__1.S 1 S GSH SMALLMOLECULE cofactor 11 39.95795;-25.56955;22.37395 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 15 7 1.D_146_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_146_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.D_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_98_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_143_type:hydrophobic_contacts;1.D_58_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.D D 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 1.X D 6 1.D_98_95;1.D_96_93;1.D_146_143;1.D_143_140;1.D_57_54;1.D_58_55 1.D_54_51;1.D_55_52;1.D_56_53;1.D_57_54;1.D_58_55;1.D_59_56;1.D_94_91;1.D_95_92;1.D_96_93;1.D_97_94;1.D_98_95;1.D_117_114;1.D_143_140;1.D_146_143;1.D_149_146 14.0 3.14 18.0 1.24 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '367', '2242', '2112', '928', '1831', '117', '116', '1178', '1624', '285', '285'] ['65.15', '68.63', '65.96', '64.24', '56.82', '75.87', '74.63', '42.21', '41.24', '22.01', '40.75', '70.92', '70.16', '105.46', '105.71'] ['15.00', '13.48', '29.86', '29.83', '13.89', '29.37', '30.08', '5.15', '5.39', '18.54', '34.07', '4.28', '4.11', '37.62', '38.42'] ['15.37', '7.23', '3.14', '0.96', '1.51', '0.16', '0.01', '20.83', '13.73', '1.10', '8.46', '31.81', '9.56', '4.11', '4.37'] ['0.00', '0.30', '1.37', '1.59', '0.27', '2.27', '3.08', '0.00', '0.00', '4.27', '3.45', '0.00', '0.06', '0.70', '1.05'] ['-78.66', '100.15', '160.61', '-20.59', '129.99', '119.49', '-62.01', '-131.59', '46.91', '45.40', '-78.61', '-102.69', '76.10', '134.15', '-45.67'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.36', '8.85'] ['1.42', '1.41'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.84'] ['-3.51'] ['110.25'] ['SG2', 'HA31'] ['2.58', '2.58'] ['0.44', '0.44'] ['107', '107'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040606 69 1XA8__J__GSH 0.935 0.199 30.93 0.6 20.0 1.0 B 201.0 J 4.0 . True 0.124;0.15;0.13;0.105;0.126;0.193;0.103;0.139;0.133;0.128;0.117;0.196;0.092;0.115;0.129;0.113;0.127;0.11;0.138;0.142;0.146;0.121;0.121;0.13;0.133;0.141;0.141;0.152;0.113;0.109;0.136;0.115;0.126;0.132;0.132;0.153 -0.483;0.35;-0.225;-0.541;-0.422;-0.068;-0.58;-0.176;-0.812;-0.534;-0.631;0.091;-0.919;-0.516;-0.617;-0.857;-0.748;-0.973;-0.467;-0.212;-0.204;-0.623;-0.449;-0.472;-0.272;-0.148;-0.416;-0.232;-0.94;-0.644;-0.376;-0.546;-0.684;-0.567;-0.271;-0.216 0.988;0.993;0.972;0.977;0.974;0.925;0.981;0.984;0.98;0.988;0.987;0.95;0.972;0.979;0.961;0.983;0.961;0.97;0.96;0.975;0.965;0.974;0.983;0.984;0.98;0.978;0.985;0.98;0.97;0.983;0.974;0.98;0.973;0.972;0.984;0.988 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 17.66;16.89;18.69;19.99;15.22;16.21;15.18;14.13;16.84;15.33;18.33;19.07;19.4;16.8;18.91;21.39;20.47;21.86;23.36;23.94;24.87;25.45;25.66;24.66;25.38;31.09;25.32;26.13;26.51;24.55;26.9;25.51;26.91;28.16;29.1;28.25;27.88;29.19;33.06;40.16;46.21;40.95;27.06;27.21;24.44;23.84;27.73;37.32;22.43;20.52;20.78;22.81;20.07;17.39;16.87;16.54;19.45;19.93;17.45;20.79;16.15;17.32;20.38;20.07;20.29;19.04;19.97;16.87;18.44;20.2;21.2;17.81;18.86;19.88;20.71;19.36;15.55;18.04;25.76;26.3;27.64;27.73;25.69;25.64;30.44;20.84;32.31;32.7;31.74;32.85;33.56;39.22;43.39;47.79;45.09;30.85;29.28;28.75;28.32;28.85;27.7;25.81;25.07;24.26;27.71;27.08;26.94;23.7;21.68;22.54;22.45;21.71;21.31;17.89;19.43;22.5;23.09;22.45;22.55;23.93;27.05;31.37;33.6;32.87;22.29;21.93;21.76;21.64;21.8;20.04;23.19;28.05;30.6;28.64;29.55;25.46;26.01;26.66;27.18;26.06;25.95;25.28;30.07;29.0;24.72;29.55;27.13;27.81;29.68;30.53;28.29;27.1;26.22;25.26;34.81;33.57;32.47;33.51;33.52;32.03;32.11;31.81;32.79;31.91;29.81;30.28;30.01;29.14;31.47;32.4;33.71;34.13;37.19;37.44;38.54;21.62;20.86;19.89;18.69;21.02;20.92;24.31;21.93;21.59;25.24;21.27;18.26;19.04;18.83;19.96;17.85;18.25;18.49;18.88;20.18;17.29;20.08;22.11;20.57;21.44;21.48;19.44;18.32;17.53;18.62;18.22;17.53;12.7;19.95;20.13;20.3;21.14;20.71;19.53;19.8;18.63;18.75;18.44;18.18;20.21;15.05;18.92;18.71;17.31;19.02;17.04;17.59;14.99;15.51;13.06;21.29;23.17;24.06;24.95;24.08;24.76;25.99;29.83;32.44;25.37;25.58;26.09;26.47;26.21;28.62;18.65;19.02;19.62;19.57;18.18;19.16;26.76;19.21;19.7;19.77;20.06;19.79;20.08;20.0;20.75;20.6;19.99;19.86;23.02;23.73;22.32;27.34;27.98;29.46;29.44;29.02;29.1;26.59;31.75;17.97;15.73;16.02;16.18;14.25;22.59;22.32;22.03;22.65;22.29;23.24;22.8;22.8 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 11;7;5;7;8;10;7;15;10;8;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;9;10;7;9;6;9;9;6;9 10;6;4;6;7;9;6;14;9;7;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;5;8 10;6;4;6;7;9;6;14;9;7;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;5;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_B:HIS.52-.;1XA8_B:CYS.54-.;1XA8_B:GLY.55-.;1XA8_B:CYS.56-.;1XA8_B:THR.57-.;1XA8_B:LYS.58-.;1XA8_B:CYS.59-.;1XA8_B:TRP.60-.;1XA8_B:LYS.61-.;1XA8_B:VAL.70-.;1XA8_B:ASN.91-.;1XA8_B:GLU.93-.;1XA8_B:ALA.94-.;1XA8_B:PRO.95-.;1XA8_B:ILE.96-.;1XA8_B:GLN.97-.;1XA8_B:ARG.98-.;1XA8_B:ARG.111-.;1XA8_B:ILE.112-.;1XA8_B:HIS.117-.;1XA8_B:PHE.119-.;1XA8_B:PHE.124-.;1XA8_B:ALA.142-.;1XA8_B:PHE.143-.;1XA8_B:SER.145-.;1XA8_B:SER.146-.;1XA8_B:ILE.147-.;1XA8_B:ILE.148-.;1XA8_B:GLU.149-.;1XA8_B:SER.150-.;1XA8_B:ASP.173-.;1XA8_B:ALA.174-.;1XA8_B:LEU.175-.;1XA8_B:ILE.183-.;1XA8_C:ALA.184-.;1XA8_C:ILE.187-. 0.0 0.0 0.0 0.0 0.0 False False J . 4.0 20.0 20.0 20.0 False 31.99;33.2;33.3;32.4;32.61;33.8;33.97;31.95;33.27;30.32;31.76;31.02;32.52;31.17;35.07;29.97;27.06;24.93;23.94;24.26 31.989999771118164;33.20000076293945;33.29999923706055;32.400001525878906;32.6099967956543;33.79999923706055;33.970001220703125;31.94999885559082;33.27000045776367;30.31999969482422;31.760000228881836;31.020000457763672;32.52000045776367;31.170000076293945;35.06999969482422;29.969999313354492;27.059999465942383;24.93000030517578;23.940000534057617;24.260000228881836 24.079999923706055;25.34999942779541;25.369998931884766;24.710000038146973;26.0600004196167;26.510000228881836;28.15999984741211;28.204999923706055;25.510000228881836;27.71000099182129;27.720001220703125;28.15999984741211;27.700000762939453;25.3799991607666;25.479999542236328;28.25;27.8799991607666;28.204999923706055;28.480000495910645;28.049999237060547 True 20.0 20.0 0.0 0.2596516609191894 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_J 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__3__2.B__2.J 1xa8 3 artifact 15 11 2.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.J B 4 1xa8__3__2.J 2 J GSH SMALLMOLECULE cofactor 11 74.76515;23.917700000000004;35.85125000000001 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 5 15 11 2.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:False__sidechain:True;2.B_58_type:hydrogen_bonds__donortype:N3__acceptortype:Nam__protisdon:True__sidechain:True;2.B_58_type:hydrophobic_contacts;2.B_58_type:salt_bridges__lig_group:carboxylate__protispos:True;2.B_146_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;2.B_146_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;2.B_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.B_98_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_98_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.B_98_type:salt_bridges__lig_group:carboxylate__protispos:True 2.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.B B 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.V B 6 2.B_96_95;2.B_57_56;2.B_146_145;2.B_98_97;2.B_58_57 2.B_54_53;2.B_55_54;2.B_56_55;2.B_57_56;2.B_58_57;2.B_59_58;2.B_94_93;2.B_95_94;2.B_96_95;2.B_98_97;2.B_117_116;2.B_143_142;2.B_146_145;2.B_149_148;2.B_175_174 14.0 3.07 18.0 1.59 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '117', '116', '1178', '1624', '285', '285'] ['61.27', '64.09', '74.10', '72.59', '44.64', '50.17', '91.06', '90.85', '55.75', '57.38'] ['18.70', '16.09', '30.10', '30.07', '18.57', '15.89', '4.15', '3.98', '27.39', '24.74'] ['8.49', '3.26', '0.66', '1.33', '23.74', '29.46', '52.08', '30.36', '4.63', '7.87'] ['1.82', '0.15', '0.91', '0.91', '0.00', '0.00', '0.00', '0.00', '0.70', '0.35'] ['-71.77', '107.25', '168.86', '-12.12', '22.76', '-99.61', '-82.41', '96.89', '54.30', '-123.27'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.01', '0.01'] ['8.57', '9.22'] ['1.40', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '85', '34', '303'] ['113.38', '124.09', '109.76', '114.19', '112.74'] ['3.41', '2.27', '2.06', '1.12', '3.47'] ['0.17', '0.01', '0.59', '0.52', '0.18'] ['2.97', '-3.47', '-2.09', '-3.22', '2.48'] ['123.49', '116.22', '105.45', '110.57', '121.35'] ['O12', 'HN2', 'O31'] ['2.23', '1.60', '2.21'] ['0.56', '0.50', '0.40'] ['46', '76', '132'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2040610 73 1XA8__N__GSH 0.906 0.185 43.04 0.6 20.0 1.0 C 201.0 N 4.0 . True 0.189;0.132;0.124;0.176;0.11;0.16;0.098;0.132;0.191;0.141;0.178;0.225;0.292;0.143;0.151;0.134;0.118;0.177;0.108;0.11;0.129;0.105;0.115;0.12;0.124;0.134;0.137;0.128;0.163;0.153;0.182;0.127;0.144;0.136;0.201;0.122 0.578;-0.567;-0.4;0.169;-0.442;0.216;-0.679;-0.325;-0.093;0.172;-0.254;0.954;1.283;-0.092;0.047;-0.533;-0.789;-0.085;-1.0;-0.935;-0.408;-0.891;-0.724;-0.465;-0.573;-0.256;-0.21;-0.634;-0.048;-0.443;0.489;-0.503;-0.076;-0.52;0.775;-0.734 0.976;0.972;0.954;0.979;0.979;0.984;0.952;0.958;0.891;0.933;0.922;0.921;0.879;0.941;0.964;0.964;0.978;0.909;0.978;0.964;0.966;0.971;0.979;0.98;0.975;0.974;0.956;0.975;0.954;0.944;0.953;0.959;0.981;0.975;0.979;0.984 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.0;24.89;26.23;27.48;23.94;19.01;8.24;6.14;27.34;27.98;29.46;29.44;29.02;29.1;26.59;31.75;30.47;31.22;32.18;31.85;30.08;35.28;36.02;37.19;38.31;35.72;36.34;35.38;36.26;32.79;33.71;35.26;35.0;33.36;34.8;36.55;38.37;39.61;40.39;41.32;42.25;43.05;42.99;41.83;45.01;44.56;45.59;46.28;46.49;45.63;46.2;43.93;47.26;48.33;48.2;47.93;47.99;49.34;49.55;53.56;52.08;48.89;48.82;47.12;47.11;49.69;55.78;42.29;42.15;42.84;43.09;41.31;41.12;39.54;41.82;40.58;50.89;51.19;50.92;50.49;52.04;52.97;52.42;53.56;49.82;49.33;48.17;47.44;50.12;53.02;56.42;58.94;58.21;46.56;45.07;44.17;43.93;44.48;43.54;42.53;41.74;40.99;42.08;43.02;43.29;41.35;41.23;41.25;41.66;41.03;40.74;41.08;40.8;40.93;40.67;41.1;40.77;40.47;39.67;37.24;37.02;38.19;41.77;43.01;43.36;42.81;43.37;46.01;52.54;56.71;56.67;56.2;56.37;34.17;34.26;34.65;33.71;34.73;33.85;32.63;36.07;38.02;36.1;37.27;35.47;35.84;36.51;35.98;35.79;34.48;33.9;31.6;32.21;31.85;31.29;31.71;32.03;34.1;34.71;36.36;34.07;32.85;29.72;30.74;30.93;31.95;30.96;32.2;32.47;33.78;33.1;35.04;33.72;27.48;28.58;29.23;30.45;28.26;27.95;30.03;26.99;28.39;28.2;26.42;22.79;22.58;23.12;23.07;21.96;23.48;24.13;25.56;26.54;23.31;21.87;24.45;23.41;24.56;21.5;22.0;29.94;29.6;30.18;30.43;29.91;27.9;30.37;30.17;30.5;30.47;30.07;33.36;31.24;31.24;31.79;32.22;31.49;31.48;29.84;31.41;32.52;32.37;34.69;35.29;31.7;30.29;31.73;31.42;36.62;38.05;38.7;39.76;37.99;38.72;39.95;41.42;42.56;39.54;40.01;40.42;40.85;40.42;42.41;27.55;27.41;27.12;27.32;28.15;29.64;28.06;34.48;25.28;23.99;22.78;23.79;24.05;21.8;21.83;21.44;20.77;20.78;21.85;22.7;22.24;21.73;20.86;20.96;21.62;19.42;16.01;5.02;10.78;19.0;17.65;17.98;19.27;17.92;17.03;16.78;15.9 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;6;9;7;5;7;8;10;7;10;9;10;6;8;9;10;12;12;9;11;12;12;6;12;7;7;9;9;10;7;9;6;9;9;9 8;8;5;8;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;8 8;8;5;8;6;4;6;7;9;6;9;8;9;5;7;8;9;11;11;8;10;11;11;5;11;6;6;8;8;9;6;8;5;8;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1XA8_B:MET.180-.;1XA8_B:ILE.183-.;1XA8_B:ALA.184-.;1XA8_B:ILE.187-.;1XA8_C:CYS.54-.;1XA8_C:GLY.55-.;1XA8_C:CYS.56-.;1XA8_C:THR.57-.;1XA8_C:LYS.58-.;1XA8_C:CYS.59-.;1XA8_C:LYS.61-.;1XA8_C:ASN.91-.;1XA8_C:GLU.93-.;1XA8_C:ALA.94-.;1XA8_C:PRO.95-.;1XA8_C:ILE.96-.;1XA8_C:GLN.97-.;1XA8_C:ARG.98-.;1XA8_C:ARG.111-.;1XA8_C:ILE.112-.;1XA8_C:HIS.117-.;1XA8_C:PHE.119-.;1XA8_C:PHE.124-.;1XA8_C:ALA.142-.;1XA8_C:PHE.143-.;1XA8_C:SER.145-.;1XA8_C:SER.146-.;1XA8_C:ILE.147-.;1XA8_C:ILE.148-.;1XA8_C:GLU.149-.;1XA8_C:SER.150-.;1XA8_C:ASP.173-.;1XA8_C:ALA.174-.;1XA8_C:LEU.175-.;1XA8_C:MET.180-.;1XA8_C:ILE.183-. 0.0 0.0 0.0 0.0 0.0 False False N . 4.0 20.0 20.0 20.0 False 43.45;41.62;40.77;39.75;39.48;43.73;44.57;44.88;45.1;44.04;44.91;44.35;43.63;44.6;47.22;43.27;41.85;41.28;41.92;40.46 43.45000076293945;41.619998931884766;40.77000045776367;39.75;39.480003356933594;43.72999954223633;44.56999969482422;44.880001068115234;45.099998474121094;44.040000915527344;44.90999984741211;44.349998474121094;43.62999725341797;44.599998474121094;47.220001220703125;43.27000045776367;41.849998474121094;41.28000259399414;41.92000198364258;40.46000289916992 39.480003356933594;39.6099967956543;40.38999938964844;39.57499885559082;41.92000198364258;41.724998474121094;41.42000198364258;41.92000198364258;41.52000045776367;43.15999984741211;41.82999801635742;41.82999801635742;40.91499900817871;41.040000915527344;43.15999984741211;42.38999938964844;42.08000183105469;43.98500061035156;44.415000915527344;43.454999923706055 True 20.0 20.0 0.0 0.2517933845520019 2.5555758476257324 2.4 0.2478 0.1951 11.31 0.13 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.91 0.9 6342.0 2.335499746111079 31.342538505060663 29.39999961853028 2.4 2.4 2.16 1XA8 True 0.0527 False False 1XA8_GSH_N 1xa8 2004-08-25 dimeric X-RAY DIFFRACTION LYASE 7.5 2.4 1xa8__3__2.C__2.N 1xa8 3 artifact 17 7 2.C C 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.B;2.C B;C 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.N C 4 1xa8__3__2.N 2 N GSH SMALLMOLECULE cofactor 11 81.0747;25.656850000000002;22.43255 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 7 17 7 2.C_149_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.C_57_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_146_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.C_96_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.C_143_type:hydrophobic_contacts;2.C_58_type:salt_bridges__lig_group:carboxylate__protispos:True;2.C_98_type:salt_bridges__lig_group:carboxylate__protispos:True 2.C C 1 196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.B;2.C B;C 1;1 196;196 CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669;CATH__3.90.1590.10,SCOP2B__8043736,Pfam__PF04828,UniProt__Q51669 2.C_98_95;2.C_96_93;2.C_146_143;2.C_149_146;2.C_143_140;2.C_57_54;2.C_58_55 2.B_187_186;2.C_54_51;2.C_55_52;2.C_56_53;2.C_57_54;2.C_58_55;2.C_59_56;2.C_94_91;2.C_95_92;2.C_96_93;2.C_97_94;2.C_98_95;2.C_117_114;2.C_143_140;2.C_146_143;2.C_147_144;2.C_149_146 14.0 3.12 18.0 1.57 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'O2,C2,N3,CA3'] ['55', '677', '928', '1831', '1624'] ['83.40', '88.50', '60.84', '60.90', '17.23'] ['22.50', '22.00', '4.09', '3.88', '7.21'] ['24.12', '3.23', '39.54', '33.50', '0.32'] ['0.00', '0.30', '0.00', '0.00', '4.00'] ['-111.03', '69.51', '-112.88', '66.68', '22.71'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.35', '8.80'] ['1.42', '1.40'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'O2,C2,CA2', 'O32,C3,CA3', 'O32,C3,O31'] ['29', '372', '34', '3515', '303', '9832'] ['113.84', '113.04', '111.28', '120.45', '112.74', '123.30'] ['2.33', '2.23', '1.43', '2.10', '3.47', '2.49'] ['2.43', '0.21', '0.01', '0.01', '0.02', '0.00'] ['-2.80', '-2.48', '2.11', '-2.09', '2.86', '-2.44'] ['107.31', '107.50', '114.29', '116.06', '122.67', '117.22'] ['O32'] ['2.06'] ['0.55'] ['53'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2044071 103 5DJL__F__GSH 0.812 0.205 21.65 0.68 20.0 1.0 A 304.0 F 4.0 . True 0.07;0.084;0.081;0.089;0.093;0.108;0.098;0.111;0.152;0.073;0.245;0.178;0.215;0.187;0.205;0.117;0.091;0.125;0.107;0.082;0.068;0.085;0.089;0.103;0.151;0.154;0.154;0.169;0.152;0.139;0.12;0.069;0.206;0.072;0.081;0.117;0.113;0.14;0.148;0.154;0.097;0.086;0.078;0.119;0.105 -0.849;-0.433;-0.559;-0.427;-0.598;0.105;-0.52;0.47;0.89;-0.782;3.04;1.962;1.343;1.516;0.857;0.621;-0.273;0.409;-0.334;-0.676;-0.699;-0.889;-0.319;-0.396;0.751;0.651;0.949;1.301;0.89;-0.032;-0.18;-0.982;2.365;-0.913;-0.558;0.266;0.085;0.337;0.82;0.179;-0.349;-0.586;-0.991;nan;nan 0.978;0.974;0.977;0.945;0.961;0.973;0.983;0.994;0.978;0.97;0.936;0.944;0.92;0.96;0.965;0.98;0.964;0.95;0.952;0.974;0.977;0.949;0.962;0.983;0.984;0.983;0.972;0.987;0.986;0.972;0.977;0.968;0.931;0.967;0.965;0.964;0.979;0.983;0.98;0.964;0.972;0.979;0.964;0.992;0.876 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.3;0.2 13.06;14.02;15.6;13.35;13.45;13.74;15.33;15.67;16.83;16.14;16.48;16.48;16.48;18.4;18.4;18.4;13.49;13.68;14.31;14.36;12.88;13.38;12.22;12.5;17.01;11.48;13.95;15.46;16.19;16.41;15.46;15.46;14.66;14.99;20.41;13.78;18.56;14.47;13.27;15.23;14.68;14.72;15.85;18.55;15.4;21.23;18.25;21.17;17.36;15.92;17.67;17.67;22.26;18.48;25.47;21.9;25.41;15.85;12.28;13.38;13.41;21.9;27.46;25.05;19.02;14.74;26.29;32.95;32.95;32.95;30.06;30.06;30.06;12.84;12.65;13.1;11.82;14.39;15.48;13.99;21.63;19.48;19.49;23.16;15.41;15.18;17.27;17.27;18.58;18.58;16.78;16.78;25.95;23.39;23.39;27.8;27.8;11.32;13.45;14.9;11.32;13.58;16.14;16.14;13.09;13.55;10.32;12.74;12.55;20.31;15.54;17.68;19.03;17.22;19.15;15.71;16.26;15.06;15.06;24.37;24.37;18.65;18.65;21.22;20.67;20.67;22.98;22.98;10.43;12.72;12.97;10.48;12.69;12.4;12.52;15.26;15.23;15.23;14.88;10.35;8.03;11.82;12.48;9.28;10.01;14.79;12.66;12.42;9.63;11.13;11.13;12.01;17.75;17.75;17.75;15.19;15.19;15.19;16.43;18.79;16.68;19.43;16.05;19.99;17.55;19.72;22.55;19.26;23.99;23.99;23.99;21.06;21.06;21.06;30.1;34.34;32.63;31.95;40.08;50.42;45.43;36.12;41.2;48.1;60.5;60.5;60.5;54.52;54.52;54.52;23.9;20.14;29.46;24.91;22.53;20.92;22.36;17.62;23.83;18.75;16.01;18.87;19.02;16.17;28.68;24.16;27.03;27.03;26.83;28.6;19.22;22.64;22.82;19.41;28.21;31.02;28.67;39.03;30.29;41.14;49.77;56.74;60.82;33.85;37.23;36.35;36.35;49.37;49.37;72.99;72.99;31.68;22.46;27.71;29.35;38.01;26.95;26.95;17.6;17.03;26.35;17.61;19.44;21.91;25.28;29.44;28.67;21.12;20.43;23.33;23.33;26.29;26.29;30.33;30.33;35.33;35.33;34.4;34.4;34.4;18.17;14.61;13.8;16.53;12.2;17.39;21.8;17.53;14.64;14.64;20.86;11.45;10.95;12.71;13.7;12.99;12.36;10.01;14.45;11.11;11.29;12.99;10.11;13.74;13.14;15.59;15.59;12.01;17.34;13.33;13.55;12.13;16.97;16.9;19.39;19.01;20.36;20.28;20.28;15.08;13.45;16.43;12.81;20.06;23.19;33.3;27.63;34.39;18.09;16.13;24.07;24.07;27.83;27.83;41.27;41.27;15.9;12.77;11.8;14.82;14.47;14.94;15.07;14.24;19.08;15.33;17.37;17.37;17.92;18.08;18.08;18.08;17.08;17.08;17.08;13.05;11.03;12.16;13.03;11.76;16.11;13.59;13.23;14.11;14.11;19.33;19.33;16.3;16.3;10.18;11.23;15.32;15.63;11.95;15.7;18.58;23.17;24.47;12.21;13.48;14.34;14.34;18.84;18.84;22.29;22.29;27.81;27.81;29.37;29.37;29.37;10.66;10.31;10.41;12.4;11.26;11.04;12.26;13.06;10.6;15.0;14.32;18.61;12.79;12.37;13.51;13.51;14.71;15.67;12.72;18.0;22.33;11.8;11.69;10.97;10.3;13.32;12.97;19.14;19.03;16.12;14.16;14.03;15.99;15.99;15.57;15.57;19.34;19.34;13.65;10.26;7.76;8.89;13.31;14.04;16.39;12.31;15.98;15.98;16.85;12.01;9.43;9.43;10.31;10.92;11.76;11.77;13.17;14.41;11.32;13.1;13.1;15.8;15.8;11.57;10.77;8.72;10.84;11.0;13.06;11.4;13.88;12.92;13.2;15.67;13.68;13.68;13.68;11.74;10.02;9.64;9.89;8.53;11.05;12.35;13.94;14.08;12.02;10.24;13.26;13.26;14.83;14.83;14.83;16.73;16.73;16.73;9.96;10.43;10.27;9.96;8.5;9.15;13.22;11.13;11.95;12.51;10.2;10.2;10.98;15.86;15.86;15.86;13.35;13.35;13.35;10.52;11.83;12.05;13.09;12.59;15.61;21.24;15.34;17.71;12.62;14.2;15.11;15.11;18.74;18.74;14.98;14.15;15.31;16.41;14.22;15.87;13.67;13.95;11.76;14.45;11.95;17.98;16.98;17.06;17.06;19.04;19.04;16.4;16.4;16.74;17.34;17.34;14.34;14.34;14.88;18.5;20.79;22.1;16.87;17.32;22.28;22.03;17.86;22.2;20.24;20.79;20.79;26.73;26.73;26.73;26.44;26.44;26.44;20.89;20.39;23.49;24.25;25.74;26.57;21.66;22.17;22.19;19.5;20.08;23.76;25.07;24.47;30.89;30.89;26.0;26.6;26.62;23.4;28.52;15.94;14.03;14.43;14.07;15.7;17.41;13.11;17.83;19.13;16.84;18.85;20.89;20.89;15.73;15.73;15.73;21.4;21.4;21.4;15.16;14.51;16.02;19.45;14.43;17.58;18.05;14.79;18.19;17.41;17.31;17.31;17.75;17.75;20.97;27.8;26.47;27.56;25.16;33.36;33.36;9.96;8.52;10.61;9.6;8.54;11.04;12.29;18.46;11.96;10.22;10.25;10.25;13.25;13.25;22.15;22.15;22.15;12.35;10.12;11.04;10.97;10.09;12.93;12.68;14.06;14.82;12.14;12.11;12.11;10.6;12.19;12.96;13.74;12.72;14.63;14.63;11.44;12.01;11.47;10.8;12.69;13.76;18.13;16.01;22.03;13.73;14.42;15.22;15.22;16.51;16.51;12.41;11.83;13.99;12.73;12.8;19.86;20.62;16.47;14.89;14.19;15.36;15.36;11.78;12.41;14.65;13.06;11.8;12.26;14.73;15.16;14.14;14.89;14.16;14.16;14.71;17.68;17.68;17.68;18.19;18.19;18.19;14.38;17.97;18.89;18.69;19.98;21.37;23.11;24.78;41.95;17.25;21.56;23.97;23.97;25.64;25.64;27.73;27.73;29.73;29.73;50.34;50.34;50.34;26.41;58.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;. 8;13;12;8;12;5;12;7;9;8;8;15;10;5;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;9;13;9;9;5;9;9;5;10;9;9;10;1;1 7;12;11;7;11;4;11;6;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;12;8;8;4;8;8;4;9;8;8;9;1;1 7;12;11;7;11;4;11;6;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;12;8;8;4;8;8;4;9;8;8;9;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;P;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DJL_A:VAL.7-.;5DJL_A:TYR.8-.;5DJL_A:PHE.9-.;5DJL_A:VAL.11-.;5DJL_A:ARG.12-.;5DJL_A:GLY.13-.;5DJL_A:ARG.14-.;5DJL_A:CYS.15-.;5DJL_A:LEU.18-.;5DJL_A:VAL.34-.;5DJL_A:VAL.36-.;5DJL_A:TRP.39-.;5DJL_A:GLN.40-.;5DJL_A:GLY.42-.;5DJL_A:LYS.45-.;5DJL_A:CYS.48-.;5DJL_A:TYR.50-.;5DJL_A:GLY.51-.;5DJL_A:GLN.52-.;5DJL_A:LEU.53-.;5DJL_A:PRO.54-.;5DJL_A:LYS.55-.;5DJL_A:TYR.64-.;5DJL_A:GLN.65-.;5DJL_A:SER.66-.;5DJL_A:ASN.67-.;5DJL_A:THR.68-.;5DJL_A:ILE.69-.;5DJL_A:LEU.70-.;5DJL_A:GLU.98-.;5DJL_A:ARG.101-.;5DJL_A:ILE.105-.;5DJL_A:TYR.109-.;5DJL_A:ILE.204-.;5DJL_A:ASN.205-.;5DJL_A:GLY.206-.;5DJL_B:MET.92-.;5DJL_B:ASP.95-.;5DJL_B:GLY.96-.;5DJL_B:GLU.98-.;5DJL_B:ASP.99-.;5DJL_B:LEU.100-.;5DJL_B:LYS.103-.;5DJL_D:PT..-.;5DJL_E:PT..-. 2.0 0.0 2.0 0.0 0.0 False False F . 4.0 35.0 20.0 35.0 False 15.67;16.05;17.84;17.34;8.68;25.87;23.64;23.42;24.3;26.53;26.06;22.05;11.45;21.82;28.48;27.74;20.54;24.4;25.91;25.29;18.81;18.81;19.26;31.04;31.04;28.36;28.36;31.84;31.28;26.18;26.18;34.17;33.28;24.65;24.65 15.670000076293945;16.049999237060547;17.84000015258789;17.34000015258789;8.680000305175781;25.869998931884766;23.64000129699707;23.420000076293945;24.299999237060547;26.530000686645508;26.059999465942383;22.049999237060547;11.449999809265137;21.81999969482422;28.479999542236328;27.740001678466797;20.540000915527344;24.399999618530273;25.90999984741211;25.290000915527344;18.809999465942383;18.809999465942383;19.260000228881836;31.040000915527344;31.040000915527344;28.35999870300293;28.35999870300293;31.84000015258789;31.280000686645508;26.18000030517578;26.18000030517578;34.16999816894531;33.28000259399414;24.649999618530273;24.649999618530273 15.640000343322754;15.800000190734863;15.670000076293945;15.670000076293945;15.569999694824219;17.15999984741211;17.280000686645508;18.869998931884766;19.959999084472656;18.604999542236328;19.399999618530273;19.260000228881836;19.15000057220459;19.454999923706055;18.649999618530273;21.859999656677246;22.64000129699707;22.58500099182129;23.949999809265137;23.329999923706055;16.299999237060547;15.360000610351562;15.569999694824219;18.31999969482422;18.199999809265137;16.73000144958496;16.520000457763672;17.68000030517578;21.170000076293945;21.225001335144043;18.514999389648438;18.554999351501465;23.190000534057617;23.64000129699707;21.52500057220459 False 35.0 20.0 0.0 0.3851308822631836 2.0259389877319336 1.8 0.1775 0.1494 0.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.62 4.53 7265.0 0.7711817291844807 22.03322251962559 19.520000457763672 1.8 1.8 2.900 5DJL True 0.0280999999999999 False False 5DJL_GSH_F 5djl 2015-09-02 dimeric X-RAY DIFFRACTION transferase/transferase inhibitor 1.8 5djl__1__1.A_1.B__1.F 5djl 1 artifact 24 14 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.F A 4 5djl__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 78.71115;7.5779999999999985;94.6121 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 24 14 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_99_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_99_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.O;1.N B;A 8;8 1.A_65_64;1.A_39_38;1.A_45_44;1.A_53_52;1.A_14_13;1.A_67_66;1.A_66_65;1.A_52_51;1.B_99_97 1.A_8_7;1.A_9_8;1.A_11_10;1.A_13_12;1.A_14_13;1.A_39_38;1.A_45_44;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_68_67;1.A_69_68;1.A_98_97;1.A_105_104;1.A_109_108;1.B_95_93;1.B_96_94;1.B_99_97 15.0 2.15 18.0 1.18 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['23.96'] ['18.57'] ['3.06'] ['2.56'] ['-43.44'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.67', '-2.04', '5.74'] ['1.46', '1.50', '1.46'] ['O12,C1,CA1', 'CA2,CB2,SG2'] ['639', '34'] ['113.38', '114.19'] ['3.41', '1.12'] ['0.03', '0.36'] ['2.33', '-2.44'] ['121.33', '111.45'] Fail GSH -2044075 107 5DJL__M__GSH 0.834 0.203 23.89 0.67 20.0 1.0 B 307.0 M 4.0 . True 0.117;0.165;0.151;0.175;0.159;0.139;0.098;0.121;0.083;0.095;0.106;0.102;0.079;0.088;0.094;0.116;0.112;0.145;0.069;0.296;0.167;0.273;0.194;0.185;0.104;0.096;0.114;0.089;0.073;0.112;0.097;0.085;0.142;0.151;0.148;0.142;0.125;0.17;0.154;0.13;0.077;0.139;0.08;0.075;0.085;0.164 0.164;0.833;0.512;1.302;1.129;-0.032;-0.333;0.197;-0.918;-0.293;0.071;-0.072;-0.649;-0.675;-0.145;-0.241;0.495;0.734;-0.871;4.173;1.687;2.244;1.641;0.566;0.294;-0.158;0.213;-0.613;-0.877;0.125;-0.715;-0.411;0.21;0.751;0.551;0.714;0.297;1.293;0.179;-0.025;-0.799;0.828;-0.731;-0.657;-0.305;nan 0.986;0.971;0.984;0.982;0.987;0.972;0.976;0.975;0.957;0.945;0.965;0.961;0.963;0.968;0.979;0.974;0.989;0.968;0.957;0.955;0.934;0.886;0.932;0.944;0.983;0.954;0.971;0.953;0.973;0.967;0.951;0.966;0.971;0.978;0.984;0.972;0.979;0.966;0.964;0.977;0.971;0.952;0.954;0.965;0.954;0.892 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 12.26;11.77;11.11;11.03;14.43;13.39;15.71;20.93;14.71;14.12;17.31;17.31;16.07;16.07;25.12;25.12;25.12;9.15;9.85;9.49;11.26;13.76;8.75;13.13;10.13;10.98;11.83;16.52;16.52;12.16;12.16;11.21;12.23;12.65;10.1;10.14;16.56;14.37;14.67;13.45;14.67;12.17;12.17;11.96;11.72;11.89;13.16;14.36;14.06;14.06;11.97;10.09;12.84;12.65;10.02;10.16;15.02;14.37;12.11;12.03;12.2;12.2;12.2;18.03;18.03;18.03;10.52;11.83;12.05;13.09;12.59;15.61;21.24;15.34;17.71;12.62;14.2;15.11;15.11;18.74;18.74;12.67;14.19;14.34;15.0;15.14;18.52;17.21;18.5;15.21;17.02;18.17;18.17;14.72;12.51;20.5;17.41;11.38;16.85;14.54;18.79;17.66;15.01;13.65;13.65;20.22;17.44;17.44;17.44;22.54;22.54;22.54;16.41;18.81;21.16;20.23;22.6;29.15;27.88;30.25;38.97;19.7;22.58;27.12;27.12;34.98;34.98;33.46;33.46;36.3;36.3;46.76;46.76;46.76;19.73;19.04;16.84;17.48;20.39;20.86;22.76;23.67;22.84;24.47;25.03;25.03;25.03;27.31;27.31;27.31;16.91;17.34;16.07;19.96;17.83;14.52;14.27;12.75;16.33;13.59;15.67;16.01;20.29;20.81;21.4;21.4;17.13;15.3;19.59;16.31;19.21;17.88;20.1;19.51;18.55;17.75;18.78;23.21;19.94;24.47;25.22;28.01;21.46;24.12;21.3;21.3;27.86;23.92;29.36;30.27;33.61;19.35;16.3;13.79;15.96;20.83;19.16;19.52;23.22;19.56;25.0;22.99;22.99;22.99;23.43;23.43;23.43;15.02;15.46;14.87;13.83;13.93;15.85;17.63;24.73;21.17;20.31;24.88;18.03;18.55;16.71;16.71;19.02;19.02;21.15;21.15;29.67;24.37;24.37;29.86;29.86;12.53;14.14;15.58;13.42;15.04;16.97;16.97;14.63;13.81;11.51;13.95;13.51;21.37;20.0;19.61;21.79;17.9;20.15;17.55;16.57;16.21;16.21;25.64;25.64;24.0;24.0;23.53;21.47;21.47;24.17;24.17;14.08;9.7;9.29;13.03;15.3;15.74;16.9;11.64;18.36;18.36;18.89;10.26;13.54;12.12;12.74;12.59;16.19;16.68;17.03;12.32;16.25;15.11;15.11;19.43;20.02;20.02;20.02;20.44;20.44;20.44;23.46;28.09;26.3;25.81;25.38;22.87;29.57;28.16;33.71;30.46;27.44;27.44;27.44;35.49;35.49;35.49;34.51;34.47;35.09;33.14;35.63;43.01;37.73;41.42;41.37;42.75;51.61;51.61;51.61;45.28;45.28;45.28;26.81;23.57;30.47;27.61;26.44;26.6;28.42;24.81;28.83;22.88;20.52;22.97;22.12;20.6;32.18;28.28;31.73;31.73;34.11;34.59;24.63;27.56;26.54;24.72;31.23;32.64;31.56;39.86;33.2;38.48;56.49;50.33;56.73;37.48;39.17;39.84;39.84;46.17;46.17;68.08;68.08;30.53;30.03;29.67;29.76;36.64;36.03;36.03;23.63;24.01;30.07;22.9;22.26;21.51;25.08;37.75;29.92;28.35;28.81;26.71;26.71;25.81;25.81;30.1;30.1;45.3;45.3;35.9;35.9;35.9;19.88;15.33;16.73;19.31;18.12;21.38;23.85;18.39;21.74;21.74;25.66;13.52;15.24;16.03;17.55;16.57;13.22;13.05;15.1;12.58;12.35;14.61;13.24;16.22;18.28;19.88;19.88;15.65;18.12;15.09;14.82;15.88;20.82;17.89;21.38;20.23;24.99;21.47;21.47;15.36;15.29;14.32;19.2;22.5;23.76;30.97;41.19;26.88;18.43;18.35;27.0;27.0;28.51;28.51;32.25;32.25;15.93;11.58;18.0;21.76;18.67;16.67;19.89;16.91;19.11;13.89;22.4;22.4;20.0;23.87;23.87;23.87;20.29;20.29;20.29;15.55;14.19;16.59;17.55;19.34;17.67;14.53;17.03;23.21;23.21;21.2;21.2;17.44;17.44;16.34;15.36;16.53;16.28;16.41;18.81;23.02;28.71;26.64;19.61;18.44;19.69;19.69;22.57;22.57;27.63;27.63;34.45;34.45;31.96;31.96;31.96;13.0;12.54;14.31;15.79;15.61;12.49;14.18;16.49;16.11;17.64;18.8;20.41;15.6;15.05;18.73;18.73;17.01;19.78;19.33;21.17;24.49;14.24;15.85;12.64;14.01;12.21;12.52;16.55;16.27;15.02;17.09;19.02;14.65;14.65;15.02;15.02;18.02;18.02;12.43;14.2;12.62;11.55;11.39;14.16;14.91;17.04;13.67;13.67;16.99;11.93;12.39;12.67;12.14;13.12;10.59;12.53;14.3;14.32;14.87;15.74;15.74;17.16;17.16;11.47;11.25;10.13;13.0;12.38;12.79;11.99;13.77;13.5;14.85;15.35;14.38;14.38;14.38;11.24;12.2;11.14;14.09;13.01;14.79;13.47;14.88;13.49;14.64;15.61;17.75;17.75;16.17;16.17;16.17;17.86;17.86;17.86;14.63;12.98;10.72;13.14;9.27;15.11;16.83;14.31;17.56;15.58;11.12;11.12;18.14;20.19;20.19;20.19;17.18;17.18;17.18;11.44;12.01;11.47;10.8;12.69;13.76;18.13;16.01;22.03;13.73;14.42;15.22;15.22;16.51;16.51;13.53;17.21;13.76;14.84;14.8;13.13;15.2;12.57;12.26;15.2;13.69;16.24;20.65;17.76;17.76;15.76;15.76;18.24;18.24;15.08;18.24;18.24;16.43;16.43;12.56;16.7;16.23;20.41;17.68;20.55;18.35;23.13;15.07;20.05;21.22;24.66;24.66;22.02;22.02;22.02;27.75;27.75;27.75;19.65;20.01;24.93;30.6;20.18;25.78;25.41;20.09;23.57;21.24;26.84;24.06;23.58;24.01;24.22;24.22;30.49;24.11;28.28;25.49;28.88;17.75;14.72;16.96;19.44;18.64;19.28;14.77;20.95;21.3;17.67;22.37;23.14;23.14;17.73;17.73;17.73;25.15;25.15;25.15;15.37;16.8;15.75;20.75;15.56;18.02;17.15;17.47;18.44;20.16;18.67;18.67;20.97;20.97;20.38;24.98;28.22;26.55;24.46;29.98;29.98;57.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;. 9;9;9;5;8;10;9;9;10;8;13;12;8;12;5;12;7;9;8;8;15;10;5;10;7;13;5;10;9;8;10;13;10;7;9;8;9;9;10;12;9;13;9;9;5;1 8;8;8;4;7;9;8;8;9;7;12;11;7;11;4;11;6;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;12;8;8;4;1 8;8;8;4;7;9;8;8;9;7;12;11;7;11;4;11;6;8;7;7;14;9;4;9;6;12;4;9;8;7;9;12;9;6;8;7;8;8;9;11;8;12;8;8;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5DJL_A:MET.92-.;5DJL_A:ASN.94-.;5DJL_A:ASP.95-.;5DJL_A:GLY.96-.;5DJL_A:VAL.97-.;5DJL_A:GLU.98-.;5DJL_A:ASP.99-.;5DJL_A:LEU.100-.;5DJL_A:LYS.103-.;5DJL_B:VAL.7-.;5DJL_B:TYR.8-.;5DJL_B:PHE.9-.;5DJL_B:VAL.11-.;5DJL_B:ARG.12-.;5DJL_B:GLY.13-.;5DJL_B:ARG.14-.;5DJL_B:CYS.15-.;5DJL_B:LEU.18-.;5DJL_B:VAL.34-.;5DJL_B:VAL.36-.;5DJL_B:TRP.39-.;5DJL_B:GLN.40-.;5DJL_B:GLY.42-.;5DJL_B:LYS.45-.;5DJL_B:CYS.48-.;5DJL_B:TYR.50-.;5DJL_B:GLY.51-.;5DJL_B:GLN.52-.;5DJL_B:LEU.53-.;5DJL_B:PRO.54-.;5DJL_B:LYS.55-.;5DJL_B:TYR.64-.;5DJL_B:GLN.65-.;5DJL_B:SER.66-.;5DJL_B:ASN.67-.;5DJL_B:THR.68-.;5DJL_B:ILE.69-.;5DJL_B:LEU.70-.;5DJL_B:GLU.98-.;5DJL_B:ARG.101-.;5DJL_B:ILE.105-.;5DJL_B:TYR.109-.;5DJL_B:ILE.204-.;5DJL_B:ASN.205-.;5DJL_B:GLY.206-.;5DJL_L:PT..-. 1.0 0.0 2.0 0.0 0.0 False False M . 4.0 35.0 20.0 35.0 False 18.24;24.08;17.89;9.6;21.08;25.19;22.69;22.95;28.79;24.05;26.23;22.99;15.5;25.65;30.22;29.16;26.7;30.03;27.63;29.14;21.88;21.88;28.9;30.22;30.22;27.22;27.22;28.86;31.47;30.78;30.78;36.26;34.99;32.04;32.04 18.240001678466797;24.079999923706055;17.889999389648438;9.600000381469727;21.079999923706055;25.190000534057617;22.690000534057617;22.94999885559082;28.790000915527344;24.049999237060547;26.23000144958496;22.989999771118164;15.5;25.649999618530273;30.220001220703125;29.15999984741211;26.700000762939453;30.030000686645508;27.630001068115234;29.14000129699707;21.8799991607666;21.8799991607666;28.899999618530273;30.220001220703125;30.220001220703125;27.220001220703125;27.220001220703125;28.85999870300293;31.469999313354492;30.780000686645508;30.780000686645508;36.26000213623047;34.9900016784668;32.040000915527344;32.040000915527344 17.010000228881836;17.440000534057617;17.09000015258789;17.15999984741211;17.020000457763672;18.389999389648438;19.065000534057617;21.140000343322754;21.8799991607666;21.464999198913574;22.959999084472656;23.8149995803833;22.979999542236328;22.690000534057617;21.299999237060547;25.079999923706055;25.809999465942383;26.49000072479248;26.71000099182129;26.700000762939453;17.549999237060547;16.039999961853027;17.09000015258789;19.40000057220459;19.020000457763672;18.510000228881836;18.73000144958496;21.140000343322754;23.56999969482422;21.609999656677246;23.17000102996826;21.299999237060547;25.449999809265137;27.0;25.220001220703125 False 35.0 20.0 0.0 0.3910012245178222 2.0259389877319336 1.8 0.1775 0.1494 0.89 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.62 4.53 7265.0 0.7711817291844807 22.03322251962559 19.520000457763672 1.8 1.8 2.900 5DJL True 0.0280999999999999 False False 5DJL_GSH_M 5djl 2015-09-02 dimeric X-RAY DIFFRACTION transferase/transferase inhibitor 1.8 5djl__1__1.B__1.M 5djl 1 artifact 25 15 1.B B 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.M B 4 5djl__1__1.M 1 M GSH SMALLMOLECULE cofactor 11 82.02015;14.832700000000003;73.45544999999998 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 8 25 15 1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_65_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_52_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_39_type:hydrogen_bonds__donortype:Nar__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_14_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_14_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.B_45_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.A;1.B A;B 1;1 210;210 CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211;CATH__1.20.1050.10,CATH__3.40.30.10,SCOP2B__8036511,SCOP2B__8036512,Pfam__PF02798,Pfam__PF14497,UniProt__P09211 1.O;1.N B;A 8;8 1.B_45_43;1.B_67_65;1.B_14_12;1.B_39_37;1.B_66_64;1.B_53_51;1.B_65_63;1.B_52_50 1.A_95_94;1.A_96_95;1.A_99_98;1.B_8_6;1.B_9_7;1.B_11_9;1.B_13_11;1.B_14_12;1.B_39_37;1.B_45_43;1.B_50_48;1.B_51_49;1.B_52_50;1.B_53_51;1.B_54_52;1.B_64_62;1.B_65_63;1.B_66_64;1.B_67_65;1.B_68_66;1.B_69_67;1.B_98_96;1.B_102_100;1.B_105_103;1.B_109_107 15.0 2.17 18.0 1.18 23.0 ['N2,CA2,CB2,SG2'] ['117'] ['22.37'] ['18.56'] ['1.48'] ['3.42'] ['-45.02'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['5.66', '-2.15', '5.72'] ['1.46', '1.50', '1.46'] ['CA2,CB2,SG2', 'O32,C3,CA3'] ['34', '303'] ['114.19', '112.74'] ['1.12', '3.47'] ['0.01', '0.09'] ['-2.75', '2.27'] ['111.10', '120.64'] Fail GSH -2045510 352 2ZK2__C__GSH 0.501 0.34 72.08 1.0 20.0 1.0 A 1.0 C 2.0 . True 0.197;0.174;0.158;0.176;0.134;0.148;0.215;0.265;0.256;0.412;0.321;0.27;0.371;0.27;0.179;0.19;0.248;0.128;0.198;0.18;0.138;0.149;0.204;0.252;0.228;0.206;0.169;0.165;0.193;0.182;0.218;0.211;0.19;0.185;0.148;0.138;0.161;0.145;0.127;0.175;0.146;0.117;0.191;0.163;0.142;0.108;0.194;0.146;0.177;0.102;0.345 1.028;0.711;0.467;0.554;-0.211;0.039;0.594;2.233;1.055;5.202;1.923;2.326;4.165;2.447;0.863;0.834;1.227;-0.323;1.164;0.329;0.147;0.649;0.676;2.183;0.94;1.177;0.549;-0.067;1.112;0.793;0.879;0.541;0.834;0.741;0.231;-0.145;0.278;0.176;-0.241;0.536;0.013;-0.294;0.276;0.551;-0.22;-0.338;1.089;0.194;0.573;-0.619;nan 0.947;0.956;0.952;0.958;0.957;0.953;0.812;0.76;0.762;0.621;0.413;0.718;0.532;0.96;0.972;0.948;0.841;0.968;0.955;0.873;0.959;0.764;0.941;0.855;0.842;0.91;0.983;0.899;0.978;0.971;0.93;0.927;0.973;0.965;0.966;0.962;0.954;0.982;0.982;0.932;0.969;0.957;0.901;0.967;0.94;0.968;0.939;0.975;0.912;0.961;0.761 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.73;35.38;33.84;33.69;35.2;35.34;33.4;35.77;37.14;39.44;33.75;34.09;36.41;35.86;35.21;36.89;37.32;39.2;39.38;39.66;41.89;39.96;39.69;40.41;37.95;36.98;37.29;40.21;35.91;38.0;37.14;36.31;40.07;40.17;39.63;41.73;40.38;41.71;41.12;43.33;55.25;56.23;57.36;57.86;56.47;56.96;57.28;57.52;65.05;66.12;66.07;65.54;66.58;68.25;68.89;69.3;69.06;69.14;68.42;68.93;69.34;67.64;66.54;67.43;65.34;68.75;69.02;69.72;70.68;67.91;66.85;66.09;65.47;65.02;70.68;71.41;72.52;72.97;70.1;69.25;68.7;68.67;68.77;68.38;69.51;72.78;73.3;74.06;73.78;72.44;70.94;69.03;68.83;66.19;75.35;75.13;75.71;75.34;74.27;74.05;73.47;72.3;75.9;75.49;75.6;75.37;75.01;73.87;74.93;60.65;59.42;57.64;58.39;59.11;60.41;58.96;56.46;55.85;54.93;55.68;56.68;54.16;53.46;52.92;52.78;54.54;54.94;54.07;56.82;52.4;52.43;51.32;50.45;54.51;57.6;60.3;60.18;60.6;60.43;60.22;51.3;50.7;49.54;49.32;50.6;50.78;50.49;52.07;49.55;50.46;50.11;50.3;52.05;52.99;53.25;52.47;53.01;53.05;53.41;51.1;52.51;52.94;52.38;54.98;57.07;59.14;60.66;58.16;52.63;53.26;53.43;52.63;54.22;55.93;53.85;52.12;58.42;65.26;53.96;53.68;52.89;53.22;54.2;54.73;55.94;54.22;56.47;52.26;51.81;50.26;48.65;54.78;58.25;58.94;59.34;59.39;60.86;60.92;49.18;49.26;46.85;44.93;50.9;55.6;57.87;60.02;59.47;60.34;57.87;46.05;44.6;42.8;41.98;46.11;47.85;40.88;40.8;40.35;39.76;40.57;38.28;41.45;42.38;43.03;41.29;40.84;46.14;50.47;53.71;56.07;53.58;40.11;40.05;39.1;39.96;39.95;40.25;41.23;40.4;41.87;41.38;42.98;41.39;39.84;39.1;37.68;36.54;42.54;46.61;49.23;49.37;51.12;37.13;37.32;36.67;37.83;39.25;42.08;44.62;47.77;43.69;36.17;33.68;33.32;34.45;35.41;34.15;36.66;33.27;35.63;34.85;35.57;35.81;34.4;37.62;32.54;38.2;32.09;33.33;33.85;34.21;36.26;38.22;46.05;42.46;32.72;31.51;31.95;30.76;31.85;31.47;33.07;34.37;31.0;31.53;32.73;33.34;30.84;34.2;33.37;35.6;33.13;33.83;33.53;33.36;32.08;33.65;34.46;26.61;34.18;32.71;34.5;35.6;30.74;31.66;29.77;34.92;36.44;37.44;37.94;33.71;34.13;33.78;34.42;38.19;39.1;40.35;39.38;40.48;40.19;41.23;42.44;41.63;42.6;43.0;43.13;43.1;47.76;43.27;44.46;42.49;43.2;48.1;53.5;57.94;59.86;59.65;40.26;38.17;35.26;35.04;33.87;32.8;32.49;33.56;34.02;36.43;40.42;43.09;40.4;30.34;29.9;29.98;30.94;32.21;32.43;33.03;34.18;32.5;31.09;30.41;32.22;32.38;31.85;32.01;35.72;35.63;34.82;32.75;38.95;42.31;48.65;45.6;46.5;47.57;49.4;51.15;45.18;45.86;45.19;46.25;46.35;44.32;42.83;42.34;44.58;44.78;46.12;46.16;53.98;53.26;57.59;58.74;61.42;61.92;63.27;65.0;66.83;67.5;68.07;67.77;69.01;68.23;68.54;68.01;68.0;66.58;65.97;66.01;66.35;68.13;64.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;8;9;9;9;10;9;10;12;10;9;8;8;6;9;12;9;12;10;5;7;10;12;12;7;8;10;6;8;10;10;9;9;9;9;9;9;8;9;9;7;10;5;10;5;12;9;9;9;23 6;11;7;8;8;8;9;8;9;11;9;8;7;7;5;8;11;8;11;9;4;6;9;11;11;6;7;9;5;7;9;9;8;8;8;8;8;8;7;8;8;6;9;4;9;4;11;8;8;8;23 6;11;7;8;8;8;9;8;9;11;9;8;7;7;5;8;11;8;11;9;4;6;9;11;11;6;7;9;5;7;9;9;8;8;8;8;8;8;7;8;8;6;9;4;9;4;11;8;8;8;23 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ZK2_A:SER.35-.;2ZK2_A:PHE.36-.;2ZK2_A:PRO.37-.;2ZK2_A:LEU.38-.;2ZK2_A:ILE.59-.;2ZK2_A:LEU.65-.;2ZK2_A:GLU.69-.;2ZK2_A:ILE.72-.;2ZK2_A:LYS.73-.;2ZK2_A:PHE.74-.;2ZK2_A:LYS.75-.;2ZK2_A:ILE.77-.;2ZK2_A:THR.78-.;2ZK2_A:VAL.87-.;2ZK2_A:ALA.88-.;2ZK2_A:ILE.89-.;2ZK2_A:ARG.90-.;2ZK2_A:ILE.91-.;2ZK2_A:PHE.92-.;2ZK2_A:GLN.93-.;2ZK2_A:GLY.94-.;2ZK2_A:CYS.95-.;2ZK2_A:GLN.96-.;2ZK2_A:PHE.97-.;2ZK2_A:ARG.98-.;2ZK2_A:SER.99-.;2ZK2_A:VAL.100-.;2ZK2_A:GLU.101-.;2ZK2_A:ALA.102-.;2ZK2_A:VAL.103-.;2ZK2_A:GLN.104-.;2ZK2_A:GLU.105-.;2ZK2_A:ILE.106-.;2ZK2_A:ILE.136-.;2ZK2_A:MET.139-.;2ZK2_A:LEU.140-.;2ZK2_A:LEU.143-.;2ZK2_A:MET.144-.;2ZK2_A:VAL.149-.;2ZK2_A:LEU.150-.;2ZK2_A:ILE.151-.;2ZK2_A:SER.152-.;2ZK2_A:GLU.153-.;2ZK2_A:GLY.154-.;2ZK2_A:GLN.155-.;2ZK2_A:GLY.156-.;2ZK2_A:PHE.157-.;2ZK2_A:MET.158-.;2ZK2_A:LEU.163-.;2ZK2_A:MET.174-.;2ZK2_D:PTG..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 76.33;76.82;77.42;77.65;78.4;76.09;75.37;73.93;75.17;72.83;70.91;70.23;70.2;71.92;74.22;67.92;65.07;63.9;62.81;64.49 76.33000183105469;76.81999969482422;77.41999816894531;77.6500015258789;78.4000015258789;76.08999633789062;75.37000274658203;73.93000030517578;75.16999816894531;72.83000183105469;70.91000366210938;70.22999572753906;70.19999694824219;71.91999816894531;74.2199935913086;67.91999816894531;65.06999969482422;63.900001525878906;62.80999755859375;64.48999786376953 58.42000198364258;56.72500038146973;55.290000915527344;54.09000205993652;56.5;57.869998931884766;57.869998931884766;53.5;50.4900016784668;54.220001220703125;52.37499809265137;47.76000213623047;44.46000289916992;53.26000213623047;46.04999923706055;49.18000030517578;44.93000030517578;48.099998474121094;44.46000289916992;53.32500076293945 False 20.0 20.0 0.0 0.2807099819183349 0.6630713939666748 2.26 0.299 0.247 32.88 4.52 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.12 8.75 4424.0 2.97178892227178 47.992664977827296 45.59999847412109 2.26 2.25 ? 2ZK2 True 0.0519999999999999 False False 2ZK2_GSH_C 2zk2 2008-03-12 dimeric X-RAY DIFFRACTION TRANSCRIPTION 7.5 2.26 2zk2__1__1.A__1.C_1.D 2zk2 1 holo 52 13 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.C;1.D A;A 2;3 2zk2__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.468700000000002;66.9011;10.2975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 25 6 1.A_95_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_152_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_153_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_151_type:hydrophobic_contacts;1.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.D A 3 1.A_152_139;1.A_151_138;1.A_153_140;1.A_98_85;1.A_94_81;1.A_95_82 1.A_38_25;1.A_74_61;1.A_77_64;1.A_78_65;1.A_90_77;1.A_91_78;1.A_92_79;1.A_93_80;1.A_94_81;1.A_95_82;1.A_97_84;1.A_98_85;1.A_99_86;1.A_101_88;1.A_102_89;1.A_105_92;1.A_140_127;1.A_143_130;1.A_149_136;1.A_150_137;1.A_151_138;1.A_152_139;1.A_153_140;1.A_154_141;1.A_158_145 14.0 1.24 18.0 2.09 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '3545', '3406', '3314', '89', '89', '117', '116', '843'] ['78.25', '83.95', '76.25', '78.37', '82.60', '53.26', '53.29', '84.31', '83.97', '50.73', '57.79', '44.78'] ['16.80', '18.15', '28.37', '28.32', '30.53', '20.27', '19.99', '33.69', '35.04', '6.50', '5.80', '18.24'] ['33.25', '1.77', '0.81', '1.19', '0.20', '0.01', '0.11', '4.45', '5.41', '34.54', '46.46', '0.20'] ['0.00', '0.59', '3.19', '3.42', '1.02', '2.38', '2.63', '1.12', '1.12', '0.00', '0.00', '4.51'] ['-101.90', '76.44', '19.29', '-162.37', '-175.73', '89.54', '-90.80', '-150.32', '29.34', '-115.05', '116.61', '-132.34'] ['CA2,N2'] ['6970'] ['1.45'] ['0.02'] ['0.00'] ['2.90'] ['1.52'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2'] ['372', '2669', '471', '3342', '34'] ['113.04', '122.02', '115.83', '111.16', '111.28'] ['2.23', '1.83', '1.73', '2.72', '1.43'] ['0.66', '0.03', '0.32', '0.01', '6.00'] ['-3.51', '-3.27', '3.19', '2.47', '-5.88'] ['105.19', '116.03', '121.36', '117.87', '102.89'] ['HB22', 'O12', 'CD1', 'CB2', 'C1'] ['1.77', '2.00', '2.27', '2.49', '2.51'] ['0.65', '0.62', '0.48', '0.42', '0.40'] ['50', '67', '199', '259', '281'] Fail GSH -2045512 354 2ZK2__C__GSH 0.501 0.34 72.08 1.0 20.0 1.0 A 1.0 C 2.0 . True 0.197;0.174;0.158;0.176;0.134;0.148;0.215;0.265;0.256;0.412;0.321;0.27;0.371;0.27;0.179;0.19;0.248;0.128;0.198;0.18;0.138;0.149;0.204;0.252;0.228;0.206;0.169;0.165;0.193;0.182;0.218;0.211;0.19;0.185;0.148;0.138;0.161;0.145;0.127;0.175;0.146;0.117;0.191;0.163;0.142;0.108;0.194;0.146;0.177;0.102;0.345 1.028;0.711;0.467;0.554;-0.211;0.039;0.594;2.233;1.055;5.202;1.923;2.326;4.165;2.447;0.863;0.834;1.227;-0.323;1.164;0.329;0.147;0.649;0.676;2.183;0.94;1.177;0.549;-0.067;1.112;0.793;0.879;0.541;0.834;0.741;0.231;-0.145;0.278;0.176;-0.241;0.536;0.013;-0.294;0.276;0.551;-0.22;-0.338;1.089;0.194;0.573;-0.619;nan 0.947;0.956;0.952;0.958;0.957;0.953;0.812;0.76;0.762;0.621;0.413;0.718;0.532;0.96;0.972;0.948;0.841;0.968;0.955;0.873;0.959;0.764;0.941;0.855;0.842;0.91;0.983;0.899;0.978;0.971;0.93;0.927;0.973;0.965;0.966;0.962;0.954;0.982;0.982;0.932;0.969;0.957;0.901;0.967;0.94;0.968;0.939;0.975;0.912;0.961;0.761 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 37.73;35.38;33.84;33.69;35.2;35.34;33.4;35.77;37.14;39.44;33.75;34.09;36.41;35.86;35.21;36.89;37.32;39.2;39.38;39.66;41.89;39.96;39.69;40.41;37.95;36.98;37.29;40.21;35.91;38.0;37.14;36.31;40.07;40.17;39.63;41.73;40.38;41.71;41.12;43.33;55.25;56.23;57.36;57.86;56.47;56.96;57.28;57.52;65.05;66.12;66.07;65.54;66.58;68.25;68.89;69.3;69.06;69.14;68.42;68.93;69.34;67.64;66.54;67.43;65.34;68.75;69.02;69.72;70.68;67.91;66.85;66.09;65.47;65.02;70.68;71.41;72.52;72.97;70.1;69.25;68.7;68.67;68.77;68.38;69.51;72.78;73.3;74.06;73.78;72.44;70.94;69.03;68.83;66.19;75.35;75.13;75.71;75.34;74.27;74.05;73.47;72.3;75.9;75.49;75.6;75.37;75.01;73.87;74.93;60.65;59.42;57.64;58.39;59.11;60.41;58.96;56.46;55.85;54.93;55.68;56.68;54.16;53.46;52.92;52.78;54.54;54.94;54.07;56.82;52.4;52.43;51.32;50.45;54.51;57.6;60.3;60.18;60.6;60.43;60.22;51.3;50.7;49.54;49.32;50.6;50.78;50.49;52.07;49.55;50.46;50.11;50.3;52.05;52.99;53.25;52.47;53.01;53.05;53.41;51.1;52.51;52.94;52.38;54.98;57.07;59.14;60.66;58.16;52.63;53.26;53.43;52.63;54.22;55.93;53.85;52.12;58.42;65.26;53.96;53.68;52.89;53.22;54.2;54.73;55.94;54.22;56.47;52.26;51.81;50.26;48.65;54.78;58.25;58.94;59.34;59.39;60.86;60.92;49.18;49.26;46.85;44.93;50.9;55.6;57.87;60.02;59.47;60.34;57.87;46.05;44.6;42.8;41.98;46.11;47.85;40.88;40.8;40.35;39.76;40.57;38.28;41.45;42.38;43.03;41.29;40.84;46.14;50.47;53.71;56.07;53.58;40.11;40.05;39.1;39.96;39.95;40.25;41.23;40.4;41.87;41.38;42.98;41.39;39.84;39.1;37.68;36.54;42.54;46.61;49.23;49.37;51.12;37.13;37.32;36.67;37.83;39.25;42.08;44.62;47.77;43.69;36.17;33.68;33.32;34.45;35.41;34.15;36.66;33.27;35.63;34.85;35.57;35.81;34.4;37.62;32.54;38.2;32.09;33.33;33.85;34.21;36.26;38.22;46.05;42.46;32.72;31.51;31.95;30.76;31.85;31.47;33.07;34.37;31.0;31.53;32.73;33.34;30.84;34.2;33.37;35.6;33.13;33.83;33.53;33.36;32.08;33.65;34.46;26.61;34.18;32.71;34.5;35.6;30.74;31.66;29.77;34.92;36.44;37.44;37.94;33.71;34.13;33.78;34.42;38.19;39.1;40.35;39.38;40.48;40.19;41.23;42.44;41.63;42.6;43.0;43.13;43.1;47.76;43.27;44.46;42.49;43.2;48.1;53.5;57.94;59.86;59.65;40.26;38.17;35.26;35.04;33.87;32.8;32.49;33.56;34.02;36.43;40.42;43.09;40.4;30.34;29.9;29.98;30.94;32.21;32.43;33.03;34.18;32.5;31.09;30.41;32.22;32.38;31.85;32.01;35.72;35.63;34.82;32.75;38.95;42.31;48.65;45.6;46.5;47.57;49.4;51.15;45.18;45.86;45.19;46.25;46.35;44.32;42.83;42.34;44.58;44.78;46.12;46.16;53.98;53.26;57.59;58.74;61.42;61.92;63.27;65.0;66.83;67.5;68.07;67.77;69.01;68.23;68.54;68.01;68.0;66.58;65.97;66.01;66.35;68.13;64.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 7;12;8;9;9;9;10;9;10;12;10;9;8;8;6;9;12;9;12;10;5;7;10;12;12;7;8;10;6;8;10;10;9;9;9;9;9;9;8;9;9;7;10;5;10;5;12;9;9;9;23 6;11;7;8;8;8;9;8;9;11;9;8;7;7;5;8;11;8;11;9;4;6;9;11;11;6;7;9;5;7;9;9;8;8;8;8;8;8;7;8;8;6;9;4;9;4;11;8;8;8;23 6;11;7;8;8;8;9;8;9;11;9;8;7;7;5;8;11;8;11;9;4;6;9;11;11;6;7;9;5;7;9;9;8;8;8;8;8;8;7;8;8;6;9;4;9;4;11;8;8;8;23 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;P;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 2ZK2_A:SER.35-.;2ZK2_A:PHE.36-.;2ZK2_A:PRO.37-.;2ZK2_A:LEU.38-.;2ZK2_A:ILE.59-.;2ZK2_A:LEU.65-.;2ZK2_A:GLU.69-.;2ZK2_A:ILE.72-.;2ZK2_A:LYS.73-.;2ZK2_A:PHE.74-.;2ZK2_A:LYS.75-.;2ZK2_A:ILE.77-.;2ZK2_A:THR.78-.;2ZK2_A:VAL.87-.;2ZK2_A:ALA.88-.;2ZK2_A:ILE.89-.;2ZK2_A:ARG.90-.;2ZK2_A:ILE.91-.;2ZK2_A:PHE.92-.;2ZK2_A:GLN.93-.;2ZK2_A:GLY.94-.;2ZK2_A:CYS.95-.;2ZK2_A:GLN.96-.;2ZK2_A:PHE.97-.;2ZK2_A:ARG.98-.;2ZK2_A:SER.99-.;2ZK2_A:VAL.100-.;2ZK2_A:GLU.101-.;2ZK2_A:ALA.102-.;2ZK2_A:VAL.103-.;2ZK2_A:GLN.104-.;2ZK2_A:GLU.105-.;2ZK2_A:ILE.106-.;2ZK2_A:ILE.136-.;2ZK2_A:MET.139-.;2ZK2_A:LEU.140-.;2ZK2_A:LEU.143-.;2ZK2_A:MET.144-.;2ZK2_A:VAL.149-.;2ZK2_A:LEU.150-.;2ZK2_A:ILE.151-.;2ZK2_A:SER.152-.;2ZK2_A:GLU.153-.;2ZK2_A:GLY.154-.;2ZK2_A:GLN.155-.;2ZK2_A:GLY.156-.;2ZK2_A:PHE.157-.;2ZK2_A:MET.158-.;2ZK2_A:LEU.163-.;2ZK2_A:MET.174-.;2ZK2_D:PTG..-. 0.0 0.0 0.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 76.33;76.82;77.42;77.65;78.4;76.09;75.37;73.93;75.17;72.83;70.91;70.23;70.2;71.92;74.22;67.92;65.07;63.9;62.81;64.49 76.33000183105469;76.81999969482422;77.41999816894531;77.6500015258789;78.4000015258789;76.08999633789062;75.37000274658203;73.93000030517578;75.16999816894531;72.83000183105469;70.91000366210938;70.22999572753906;70.19999694824219;71.91999816894531;74.2199935913086;67.91999816894531;65.06999969482422;63.900001525878906;62.80999755859375;64.48999786376953 58.42000198364258;56.72500038146973;55.290000915527344;54.09000205993652;56.5;57.869998931884766;57.869998931884766;53.5;50.4900016784668;54.220001220703125;52.37499809265137;47.76000213623047;44.46000289916992;53.26000213623047;46.04999923706055;49.18000030517578;44.93000030517578;48.099998474121094;44.46000289916992;53.32500076293945 False 20.0 20.0 0.0 0.2807099819183349 0.6630713939666748 2.26 0.299 0.247 32.88 4.52 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 93.12 8.75 4424.0 2.97178892227178 47.992664977827296 45.59999847412109 2.26 2.25 ? 2ZK2 True 0.0519999999999999 False False 2ZK2_GSH_C 2zk2 2008-03-12 dimeric X-RAY DIFFRACTION TRANSCRIPTION 7.5 2.26 2zk2__2__1.A__1.C_1.D 2zk2 2 holo 52 13 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.C;1.D A;A 2;3 2zk2__2__1.C 1 C GSH SMALLMOLECULE cofactor 11 13.468700000000002;66.9011;10.2975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 25 6 1.A_95_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_94_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_152_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_153_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_151_type:hydrophobic_contacts;1.A_98_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.A A 1 286 CATH__1.10.565.10,SCOP2B__8035649,Pfam__PF00104,UniProt__P37231,UniProt__P37231-3,UniProt__P37231-1,UniProt__P37231-2 1.D A 3 1.A_152_139;1.A_151_138;1.A_153_140;1.A_98_85;1.A_94_81;1.A_95_82 1.A_38_25;1.A_74_61;1.A_77_64;1.A_78_65;1.A_90_77;1.A_91_78;1.A_92_79;1.A_93_80;1.A_94_81;1.A_95_82;1.A_97_84;1.A_98_85;1.A_99_86;1.A_101_88;1.A_102_89;1.A_105_92;1.A_140_127;1.A_143_130;1.A_149_136;1.A_150_137;1.A_151_138;1.A_152_139;1.A_153_140;1.A_154_141;1.A_158_145 14.0 1.24 18.0 2.09 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C2,CA2,N2,CD1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'O2,C2,CA2,CB2', 'N3,C2,CA2,CB2', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '3545', '3406', '3314', '89', '89', '117', '116', '843'] ['78.25', '83.95', '76.25', '78.37', '82.60', '53.26', '53.29', '84.31', '83.97', '50.73', '57.79', '44.78'] ['16.80', '18.15', '28.37', '28.32', '30.53', '20.27', '19.99', '33.69', '35.04', '6.50', '5.80', '18.24'] ['33.25', '1.77', '0.81', '1.19', '0.20', '0.01', '0.11', '4.45', '5.41', '34.54', '46.46', '0.20'] ['0.00', '0.59', '3.19', '3.42', '1.02', '2.38', '2.63', '1.12', '1.12', '0.00', '0.00', '4.51'] ['-101.90', '76.44', '19.29', '-162.37', '-175.73', '89.54', '-90.80', '-150.32', '29.34', '-115.05', '116.61', '-132.34'] ['CA2,N2'] ['6970'] ['1.45'] ['0.02'] ['0.00'] ['2.90'] ['1.52'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2', 'C2,CA2,N2', 'CB2,CA2,N2'] ['372', '2669', '471', '3342', '34'] ['113.04', '122.02', '115.83', '111.16', '111.28'] ['2.23', '1.83', '1.73', '2.72', '1.43'] ['0.66', '0.03', '0.32', '0.01', '6.00'] ['-3.51', '-3.27', '3.19', '2.47', '-5.88'] ['105.19', '116.03', '121.36', '117.87', '102.89'] ['HB22', 'O12', 'CD1', 'CB2', 'C1'] ['1.77', '2.00', '2.27', '2.49', '2.51'] ['0.65', '0.62', '0.48', '0.42', '0.40'] ['50', '67', '199', '259', '281'] Fail GSH -2059291 32 6T7P__B__GSH 0.905 0.143 42.83 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.097;0.116;0.114;0.153;0.156;0.099;0.123;0.163;0.084;0.111;0.127;0.09;0.191;0.047;0.098;0.092;0.136;0.142 0.328;0.658;1.254;1.931;2.139;0.566;0.047;2.361;0.319;0.666;1.231;0.508;1.889;-0.729;0.178;0.488;0.503;1.599 0.967;0.966;0.95;0.921;0.937;0.968;0.97;0.925;0.965;0.95;0.923;0.987;0.869;0.97;0.933;0.949;0.922;0.908 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 14.9;15.53;13.97;15.05;12.38;11.56;11.39;12.43;13.42;12.72;12.23;9.84;10.8;10.6;12.47;10.72;11.56;13.72;12.4;15.11;14.32;13.16;14.79;15.15;15.29;11.02;10.79;10.62;11.57;12.06;12.77;14.8;15.77;11.96;11.32;12.56;13.93;12.69;13.49;14.63;14.0;15.04;16.53;18.4;20.21;16.77;15.54;16.07;15.8;15.12;15.69;16.09;18.11;13.31;13.7;12.72;13.14;20.32;21.73;26.14;32.37;36.29;11.26;11.39;12.75;14.99;11.88;11.95;15.12;14.78;12.17;12.27;12.83;14.8;15.37;18.12;14.74;13.25;13.9;16.1;14.39;14.06;16.44;18.04;11.59;11.7;11.16;13.49;12.16;13.58;13.26;11.98;12.09;12.07;13.32;15.59;15.46;28.13;30.41;31.53;34.01;32.37;40.12;41.6;44.66;30.68;31.04;28.89;33.74;23.03;20.15;18.34;19.63;24.27;32.72;42.84;47.5;15.65;13.36;14.82;15.77;13.63;13.7;15.91;13.54;16.29;14.77;15.58;15.7;16.22;15.7;13.4;12.56;12.72;13.08;14.9;22.6;31.29;31.08;32.31;38.3;32.7;12.82;11.95;12.36;15.0;12.21;12.76;12.75;13.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;B;A;.;.;.;.;.;.;B;A;.;.;.;B;A;B;A;.;.;B;A;B;A;.;.;.;.;.;. 5;8;15;9;9;13;10;9;7;9;8;7;9;5;9;15;12;9 4;7;14;8;8;12;9;8;6;8;7;6;8;4;8;14;11;8 4;7;14;8;8;12;9;8;6;8;7;6;8;4;8;14;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 6T7P_A:GLY.10-.;6T7P_A:PRO.13-.;6T7P_A:TRP.14-.;6T7P_A:LEU.33-.;6T7P_A:ILE.34-.;6T7P_A:TYR.105-.;6T7P_A:LYS.110-.;6T7P_A:ILE.112-.;6T7P_A:CYS.113-.;6T7P_A:LEU.114-.;6T7P_A:VAL.193-.;6T7P_A:CYS.194-.;6T7P_A:ASN.197-.;6T7P_A:GLY.198-.;6T7P_A:MET.199-.;6T7P_A:TRP.200-.;6T7P_A:ARG.201-.;6T7P_A:LEU.202-. 0.0 0.0 6.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 28.89;101.25;116.96;86.46;33.41;113.78;36.1;76.44;32.62;26.9;22.52;22.1;21.55;20.2;21.49;17.05;17.19;20.25;20.52;20.86 28.889999389648438;101.25;116.95999908447266;86.45999908447266;33.40999984741211;113.77999877929688;36.099998474121094;76.44000244140625;32.619998931884766;26.899999618530273;22.520000457763672;22.100000381469727;21.549999237060547;20.200000762939453;21.489999771118164;17.049999237060547;17.190000534057617;20.25;20.520000457763672;20.85999870300293 39.239999771118164;36.86000061035156;39.40999984741211;36.290000915527344;42.06999969482422;32.670000076293945;26.520000457763672;20.85999870300293;20.520000457763672;20.28499984741211;17.119999885559082;18.34000015258789;20.28499984741211;15.78499984741211;17.47000026702881;15.520000457763672;15.329999923706055;15.90999984741211;19.70500087738037;16.100000381469727 False 20.0 20.0 0.0 0.134864330291748 1.814392328262329 1.42 0.19 0.15 2.78 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.07 9.7 2447.0 1.0664624281030175 24.83773581285918 20.414999961853027 1.416 1.416 2.1 6T7P True 0.04 False True 6T7P_GSH_B 6t7p 2019-10-22 monomeric X-RAY DIFFRACTION HYDROLASE 1.416 6t7p__1__1.A__1.B 6t7p 1 artifact 13 4 1.A A 1 242 Pfam__PF00089,UniProt__P03952 1.A A 1 242 Pfam__PF00089,UniProt__P03952 1.B A 2 6t7p__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 1.85105;6.3931499999999994;14.0317 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 4 13 4 1.A_111_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_113_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_200_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_110_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 242 Pfam__PF00089,UniProt__P03952 1.A A 1 242 Pfam__PF00089,UniProt__P03952 1.P A 7 1.A_200_199;1.A_111_110;1.A_110_109;1.A_113_112 1.A_13_12;1.A_14_13;1.A_105_104;1.A_110_109;1.A_111_110;1.A_112_111;1.A_113_112;1.A_114_113;1.A_195_194;1.A_198_197;1.A_199_198;1.A_200_199;1.A_201_200 14.0 1.31 12.0 1.23 15.0 ['O2,C2,CA2,N2', 'N3,C2,CA2,N2'] ['3406', '3314'] ['94.46', '95.42'] ['52.66', '52.49'] ['0.04', '0.03'] ['4.35', '4.86'] ['-15.76', '165.21'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['-2.21', '-2.77'] ['1.18', '1.17'] ['CB2,CA2,N2'] ['34'] ['111.28'] ['1.43'] ['1.32'] ['-2.60'] ['107.57'] Pass GSH -2062345 202 1GRE__D__GSH 0.97 0.08 25.02 1.0 20.0 1.0 A 481.0 D 4.0 . True 0.061;0.064;0.082;0.069;0.07;0.068;0.061;0.055;0.062;0.066;0.068;0.078;0.061;0.074;0.055;0.057;0.069;0.059;0.049;0.057;0.063;0.063;0.063;0.063;0.065;0.071;0.053;0.055;0.06;0.044;0.062;0.048;0.06;0.064;0.18 -0.916;-0.865;-0.685;-0.781;-0.764;-1.22;-1.024;-1.147;-1.006;-1.202;-1.173;-1.018;-0.916;-0.696;-1.192;-1.108;-1.103;-1.111;-1.118;-1.108;-1.224;-0.967;-1.156;-1.321;-1.114;-0.921;-1.522;-1.192;-1.019;-1.34;-1.355;-1.266;-1.291;nan;nan 0.991;0.993;0.975;0.991;0.993;0.986;0.988;0.989;0.986;0.977;0.985;0.978;0.976;0.992;0.991;0.991;0.987;0.987;0.991;0.991;0.984;0.991;0.981;0.985;0.971;0.979;0.987;0.986;0.987;0.99;0.99;0.989;0.99;0.986;0.895 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.9;12.87;25.31;14.42;10.13;6.74;16.91;16.76;8.83;9.69;10.32;13.91;12.92;20.56;11.5;9.49;14.01;13.66;7.83;11.31;16.95;11.4;14.32;11.56;28.53;16.92;11.09;9.56;14.31;17.9;16.08;16.41;13.5;12.1;9.01;9.48;11.83;10.89;13.97;7.57;9.61;9.97;14.24;12.45;19.07;5.6;9.95;15.94;21.09;12.17;9.69;21.27;25.96;45.2;54.86;48.76;51.11;11.15;9.94;11.3;10.64;9.27;12.26;13.93;18.84;23.24;23.56;18.42;13.4;19.31;16.51;16.38;23.13;22.4;31.62;20.1;14.1;11.73;14.52;16.48;13.24;14.39;21.83;13.94;14.04;19.33;16.91;13.27;18.02;15.82;17.93;14.52;13.56;16.67;15.84;13.75;21.21;7.21;5.0;6.0;15.33;20.83;12.98;19.23;8.62;5.0;16.35;12.73;9.29;12.78;14.32;9.36;12.78;11.61;5.0;13.46;10.44;9.04;18.02;8.87;7.03;13.55;16.24;13.64;10.81;12.15;14.43;12.55;9.98;12.73;11.96;6.08;13.72;9.57;7.79;8.96;11.07;11.67;9.71;13.85;13.58;22.79;19.7;12.84;20.01;10.49;28.17;22.13;13.8;12.47;7.79;14.5;9.23;18.15;18.85;18.01;13.12;10.89;12.05;14.54;16.41;16.36;25.85;19.06;29.84;15.42;26.07;24.58;21.34;10.63;22.8;19.48;16.52;28.84;29.02;18.43;13.91;17.01;19.94;23.13;10.8;21.84;21.38;18.23;12.26;5.0;11.18;14.15;5.0;12.71;10.77;13.84;8.82;23.39;11.52;8.08;10.62;7.72;8.44;8.96;18.72;11.67;5.8;9.44;14.84;10.74;11.9;12.22;9.59;8.79;9.13;8.41;11.35;11.71;12.29;10.63;11.2;8.02;11.06;14.74;9.31;13.23;12.41;11.26;19.85;14.01;17.04;16.1;14.5;15.08;15.72;17.98;10.8;13.46;13.69;14.78;8.15;13.8;18.61;15.1;16.11;21.59;20.59;16.6;14.48;14.86;14.53;18.0;20.39;6.77;8.2;7.92;8.27;5.0;16.45;8.87;11.57;10.17;5.0;10.01;10.93;10.78;9.69;13.58;7.93;5.0;5.0;5.84;9.64;11.33;7.88;12.4;14.77;19.14;11.24;15.97;11.61;21.67;11.75;8.98;19.48;34.01;37.29;31.58;25.33;32.45;34.08;36.47;33.98;32.64;46.12;60.15;62.36;48.48;63.54;66.72;80.0;80.0;80.0;80.0 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;5;7;5;5;9;6;7;6;12;12;9;5;5;8;7;8;9;5;7;8;8;13;9;13;9;9;8;8;6;9;6;12;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;6;7;7;12;8;12;8;8;7;7;5;8;5;11;53;20 4;4;6;4;4;8;5;6;5;11;11;8;4;4;7;6;7;8;4;6;7;7;12;8;12;8;8;7;7;5;8;5;11;53;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M P;P;L;P;P;L;L;L;L;L;L;L;P;P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GRE_A:GLY.28-.;1GRE_A:GLY.29-.;1GRE_A:SER.30-.;1GRE_A:GLY.31-.;1GRE_A:GLY.32-.;1GRE_A:LEU.33-.;1GRE_A:ALA.34-.;1GRE_A:SER.35-.;1GRE_A:ALA.36-.;1GRE_A:ARG.37-.;1GRE_A:ARG.38-.;1GRE_A:LEU.54-.;1GRE_A:GLY.55-.;1GRE_A:GLY.56-.;1GRE_A:THR.57-.;1GRE_A:CYS.58-.;1GRE_A:VAL.59-.;1GRE_A:ASN.60-.;1GRE_A:GLY.62-.;1GRE_A:CYS.63-.;1GRE_A:VAL.64-.;1GRE_A:PRO.65-.;1GRE_A:TYR.106-.;1GRE_A:LEU.110-.;1GRE_A:TYR.114-.;1GRE_A:ASN.117-.;1GRE_A:LEU.118-.;1GRE_A:THR.339-.;1GRE_A:PRO.340-.;1GRE_A:ALA.342-.;1GRE_A:ILE.343-.;1GRE_A:ALA.344-.;1GRE_A:ARG.347-.;1GRE_C:FAD..-.;1GRE_E:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False D . 4.0 20.0 20.0 0.0 False 21.8;28.36;25.39;35.23;22.73;17.95;24.48;26.51;14.27;23.17;15.79;26.84;39.73;24.83;22.88;23.93;22.27;31.11;26.36;26.68 21.799999237060547;28.35999870300293;25.389999389648438;35.22999954223633;22.73000144958496;17.94999885559082;24.479999542236328;26.510000228881836;14.269999504089355;23.170000076293945;15.789999961853027;26.84000015258789;39.72999954223633;24.829999923706055;22.8799991607666;23.93000030517578;22.270000457763672;31.110000610351562;26.35999870300293;26.68000030517578 31.110000610351562;26.510000228881836;22.73000144958496;24.579999923706055;17.040000915527344;23.93000030517578;25.389999389648438;20.885000228881836;17.040000915527344;19.145000457763672;16.479999542236328;16.40999984741211;15.25;16.369998931884766;15.049999713897705;16.920000076293945;16.44499969482422;16.920000076293945;16.46500015258789;21.799999237060547 False 20.0 20.0 0.0 0.2425673007965088 1.1032164096832275 2.0 NotAvailable 0.15 6.95 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.36 0.0 4126.0 1.929757336061692 22.95959774117648 19.01000022888184 2.0 1GRE True False False 1GRE_GSH_D 1gre 1992-12-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.0 1gre__1__1.A_2.A__1.D_1.E 1gre 1 artifact 43 17 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.D;1.E A;A 4;4 1gre__1__1.D 1 D GSH SMALLMOLECULE cofactor 11 62.3061;39.93045;21.84315 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 22 12 1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_343_type:hydrophobic_contacts;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;2.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.E;2.F;1.F A;A;A 4;5;5 1.A_37_19;1.A_114_96;1.A_347_329;1.A_343_325;2.A_473_455;2.A_476_458 1.A_29_11;1.A_30_12;1.A_31_13;1.A_33_15;1.A_34_16;1.A_37_19;1.A_55_37;1.A_58_40;1.A_59_41;1.A_63_45;1.A_64_46;1.A_110_92;1.A_114_96;1.A_339_321;1.A_340_322;1.A_343_325;1.A_347_329;2.A_465_447;2.A_467_449;2.A_472_454;2.A_473_455;2.A_476_458 14.0 0.71 18.0 1.34 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['31.18', '69.94'] ['10.20', '25.31'] ['13.94', '21.49'] ['0.00', '0.00'] ['-94.44', '143.72'] ['CB1,CG1,CD1', 'O32,C3,CA3'] ['372', '303'] ['113.04', '112.74'] ['2.23', '3.47'] ['0.13', '0.32'] ['-3.75', '2.34'] ['104.66', '120.87'] Fail GSH -2062346 203 1GRE__E__GSH 0.895 0.18 49.23 1.0 20.0 1.0 A 482.0 E 4.0 . True 0.066;0.057;0.069;0.057;0.063;0.068;0.059;0.063;0.065;0.063;0.069;0.065;0.071;0.083;0.055;0.068;0.08 -1.202;-1.108;-1.103;-1.108;-1.224;-1.286;-1.111;-1.156;-1.217;-1.321;-1.211;-1.114;-0.921;-1.081;-1.192;-1.198;nan 0.977;0.991;0.987;0.991;0.984;0.988;0.984;0.981;0.984;0.985;0.985;0.971;0.979;0.972;0.986;0.985;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.95;15.94;21.09;12.17;9.69;21.27;25.96;45.2;54.86;48.76;51.11;14.52;13.56;16.67;15.84;13.75;21.21;7.21;5.0;6.0;15.33;20.83;12.98;19.23;10.44;9.04;18.02;8.87;7.03;13.55;16.24;13.64;10.81;12.15;14.43;12.55;9.98;8.1;5.0;12.89;9.21;9.29;11.56;9.46;6.1;14.15;12.5;7.5;6.67;12.16;11.39;18.44;16.86;11.37;11.07;11.67;9.71;13.85;13.58;22.79;19.7;12.84;20.01;10.49;28.17;22.13;15.1;12.34;17.78;12.14;11.74;5.63;16.48;20.51;25.75;17.18;23.48;13.8;12.47;7.79;14.5;9.23;18.15;18.85;18.01;18.42;15.11;18.53;13.99;19.07;15.05;17.91;22.84;13.12;10.89;12.05;14.54;16.41;16.36;25.85;19.06;29.84;15.42;26.07;24.58;21.34;10.63;22.8;19.48;16.52;28.84;29.02;18.43;15.86;16.69;34.7;33.88;23.76;38.43;44.25;52.58;68.59;12.26;5.0;11.18;14.15;5.0;12.71;10.77;9.27;12.28;23.97;13.28;8.5;10.41;13.55;8.93;13.5;21.8;28.36;25.39;35.23;22.73;17.95;24.48;26.51;14.27;23.17;15.79;26.84;39.73;24.83;22.88;23.93;22.27;31.11;26.36;26.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;8;7;8;10;9;13;12;9;9;13;9;10;8;10;20 11;6;7;6;7;9;8;12;11;8;8;12;8;9;7;9;20 11;6;7;6;7;9;8;12;11;8;8;12;8;9;7;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 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2 D GSH SMALLMOLECULE cofactor 11 101.39290000000001;32.27155;21.84315 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 6 22 12 2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_343_type:hydrophobic_contacts;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_347_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_37_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_476_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_476_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_473_type:water_bridges__donortype:N3__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 2.F;1.F;2.E A;A;A 5;5;4 2.A_347_329;2.A_114_96;2.A_37_19;2.A_343_325;1.A_473_455;1.A_476_458 1.A_465_447;1.A_467_449;1.A_472_454;1.A_473_455;1.A_476_458;2.A_29_11;2.A_30_12;2.A_31_13;2.A_33_15;2.A_34_16;2.A_37_19;2.A_55_37;2.A_58_40;2.A_59_41;2.A_63_45;2.A_64_46;2.A_110_92;2.A_114_96;2.A_339_321;2.A_340_322;2.A_343_325;2.A_347_329 14.0 0.71 18.0 1.34 23.0 ['N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['117', '116'] ['31.18', '69.94'] ['10.20', '25.31'] ['13.94', '21.49'] ['0.00', '0.00'] ['-94.44', '143.72'] ['CB1,CG1,CD1', 'O32,C3,CA3'] ['372', '303'] ['113.04', '112.74'] ['2.23', '3.47'] ['0.13', '0.32'] ['-3.75', '2.34'] ['104.66', '120.87'] Fail GSH -2062348 205 1GRE__E__GSH 0.895 0.18 49.23 1.0 20.0 1.0 A 482.0 E 4.0 . True 0.066;0.057;0.069;0.057;0.063;0.068;0.059;0.063;0.065;0.063;0.069;0.065;0.071;0.083;0.055;0.068;0.08 -1.202;-1.108;-1.103;-1.108;-1.224;-1.286;-1.111;-1.156;-1.217;-1.321;-1.211;-1.114;-0.921;-1.081;-1.192;-1.198;nan 0.977;0.991;0.987;0.991;0.984;0.988;0.984;0.981;0.984;0.985;0.985;0.971;0.979;0.972;0.986;0.985;0.97 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.95;15.94;21.09;12.17;9.69;21.27;25.96;45.2;54.86;48.76;51.11;14.52;13.56;16.67;15.84;13.75;21.21;7.21;5.0;6.0;15.33;20.83;12.98;19.23;10.44;9.04;18.02;8.87;7.03;13.55;16.24;13.64;10.81;12.15;14.43;12.55;9.98;8.1;5.0;12.89;9.21;9.29;11.56;9.46;6.1;14.15;12.5;7.5;6.67;12.16;11.39;18.44;16.86;11.37;11.07;11.67;9.71;13.85;13.58;22.79;19.7;12.84;20.01;10.49;28.17;22.13;15.1;12.34;17.78;12.14;11.74;5.63;16.48;20.51;25.75;17.18;23.48;13.8;12.47;7.79;14.5;9.23;18.15;18.85;18.01;18.42;15.11;18.53;13.99;19.07;15.05;17.91;22.84;13.12;10.89;12.05;14.54;16.41;16.36;25.85;19.06;29.84;15.42;26.07;24.58;21.34;10.63;22.8;19.48;16.52;28.84;29.02;18.43;15.86;16.69;34.7;33.88;23.76;38.43;44.25;52.58;68.59;12.26;5.0;11.18;14.15;5.0;12.71;10.77;9.27;12.28;23.97;13.28;8.5;10.41;13.55;8.93;13.5;21.8;28.36;25.39;35.23;22.73;17.95;24.48;26.51;14.27;23.17;15.79;26.84;39.73;24.83;22.88;23.93;22.27;31.11;26.36;26.68 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;7;8;7;8;10;9;13;12;9;9;13;9;10;8;10;20 11;6;7;6;7;9;8;12;11;8;8;12;8;9;7;9;20 11;6;7;6;7;9;8;12;11;8;8;12;8;9;7;9;20 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1GRE_A:ARG.37-.;1GRE_A:CYS.58-.;1GRE_A:VAL.59-.;1GRE_A:CYS.63-.;1GRE_A:VAL.64-.;1GRE_A:LYS.67-.;1GRE_A:ASN.71-.;1GRE_A:TYR.106-.;1GRE_A:ARG.109-.;1GRE_A:LEU.110-.;1GRE_A:ILE.113-.;1GRE_A:TYR.114-.;1GRE_A:ASN.117-.;1GRE_A:LYS.120-.;1GRE_A:THR.339-.;1GRE_A:GLU.442-.;1GRE_D:GSH..-. 0.0 0.0 0.0 0.0 0.0 False False E . 4.0 20.0 20.0 0.0 False 19.48;34.01;37.29;31.58;25.33;32.45;34.08;36.47;33.98;32.64;46.12;60.15;62.36;48.48;63.54;66.72;80.0;80.0;80.0;80.0 19.479999542236328;34.0099983215332;37.290000915527344;31.579999923706055;25.329999923706055;32.45000076293945;34.08000183105469;36.470001220703125;33.980003356933594;32.63999938964844;46.119998931884766;60.14999771118164;62.36000061035156;48.480003356933594;63.540000915527344;66.7199935913086;80.0;80.0;80.0;80.0 32.45000076293945;32.45000076293945;28.960000038146973;25.329999923706055;31.579999923706055;34.045000076293945;31.579999923706055;27.34000015258789;26.84000015258789;25.699999809265137;24.829999923706055;24.704999923706055;24.52999973297119;22.530000686645508;21.21000099182129;23.170000076293945;23.550000190734863;26.289999961853027;31.145000457763672;26.35999870300293 False 20.0 20.0 0.0 0.1351945400238037 1.1032164096832275 2.0 NotAvailable 0.15 6.95 0.22 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.36 0.0 4126.0 1.929757336061692 22.95959774117648 19.01000022888184 2.0 1GRE True False False 1GRE_GSH_E 1gre 1992-12-15 dimeric X-RAY DIFFRACTION OXIDOREDUCTASE 2.0 1gre__1__1.A_2.A__2.D_2.E 1gre 1 artifact 43 17 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 2.D;2.E A;A 4;4 1gre__1__2.E 2 E GSH SMALLMOLECULE cofactor 11 98.95025;36.35535;16.8774 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 21 5 1.A_473_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_406_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_403_type:hydrophobic_contacts;2.A_114_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;2.A_106_type:water_bridges__donortype:Nam__acceptortype:O3__protisdon:False 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 1.A;2.A A;A 1;1 478;478 CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2;CATH__3.30.390.30,CATH__3.50.50.60,SCOP2B__8056194,SCOP2B__8001320,Pfam__PF02852,Pfam__PF00070,UniProt__P00390-5,UniProt__P00390,UniProt__P00390-3,UniProt__P00390-4,UniProt__P00390-1,UniProt__P00390-2 2.D;2.F;1.F A;A;A 4;5;5 1.A_403_385;1.A_406_388;1.A_473_455;2.A_114_96;2.A_106_88 1.A_403_385;1.A_404_386;1.A_405_387;1.A_406_388;1.A_407_389;1.A_467_449;1.A_468_450;1.A_469_451;1.A_470_452;1.A_472_454;1.A_473_455;2.A_37_19;2.A_58_40;2.A_59_41;2.A_64_46;2.A_67_49;2.A_106_88;2.A_110_92;2.A_113_95;2.A_114_96;2.A_117_99 15.0 0.84 18.0 1.41 23.0 ['CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '285', '285'] ['46.41', '92.38', '94.56'] ['24.44', '22.91', '26.04'] ['3.86', '16.19', '12.25'] ['1.63', '0.00', '0.00'] ['-93.57', '-113.43', '63.21'] ['CG1,CB1,CA1', 'CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,N2,CD1'] ['29', '471', '1899', '746'] ['113.84', '115.83', '122.95', '121.65'] ['2.33', '1.73', '1.69', '2.57'] ['1.77', '0.00', '0.01', '0.01'] ['-2.52', '-2.61', '2.53', '2.22'] ['107.97', '111.31', '127.22', '127.37'] ['HA32'] ['1.83'] ['0.61'] ['12'] Fail GSH -2072219 107 7OPZ__E__GSH 0.846 0.221 78.19 1.0 20.0 1.0 C 701.0 E 2.0 . True 0.157;0.184;0.174;0.21;0.134;0.173;0.153;0.168;0.23;0.21;0.184;0.174;0.218;0.192;0.193;0.188;0.192;0.23;0.277;0.192;0.192;0.188;0.157;0.199;0.184;0.194;0.189;0.21;0.198;0.277;0.164;0.169;0.167;0.202;0.203;0.172;0.249;0.204;0.253 0.074;0.667;0.135;0.353;-0.166;0.083;0.07;0.035;1.248;0.353;0.667;0.1;0.242;0.566;0.583;0.625;0.47;1.013;2.016;0.689;0.649;0.163;0.101;0.573;0.572;0.47;0.344;0.922;0.194;1.78;0.197;0.018;0.147;0.556;0.631;-0.054;1.559;0.582;1.388 0.948;0.872;0.872;0.933;0.976;0.927;0.892;0.913;0.949;0.833;0.918;0.918;0.905;0.897;0.948;0.957;0.908;0.864;0.887;0.93;0.919;0.91;0.939;0.938;0.909;0.952;0.926;0.909;0.886;0.866;0.914;0.926;0.905;0.867;0.915;0.918;0.913;0.894;0.865 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 48.56659;47.8564;39.86198;47.29341;44.65799;49.02795;36.32955;55.48502;42.22999;48.09927;47.87351;52.77346;40.25064;45.25801;55.21636;63.35808;46.97618;50.51342;54.09071;45.24145;50.44296;48.36693;45.88352;46.06009;51.47559;49.39512;56.19945;54.26945;52.42406;47.32797;47.02535;43.7014;43.1673;38.53419;56.27049;54.78598;51.08507;58.20461;60.65165;57.94433;55.5874;45.17162;48.65433;48.64798;55.02476;51.33691;45.61821;42.81732;47.64969;42.01915;41.96809;44.94576;46.76726;43.59794;43.62671;42.56579;36.66581;37.30639;38.18701;44.03952;45.87732;34.25944;38.66579;40.32496;42.76782;50.17535;40.99695;35.84645;43.85084;37.01165;69.84022;69.78171;68.67296;76.24709;75.659;74.17804;64.94705;55.13637;67.69466;63.5512;67.05815;66.88833;60.18654;55.28378;49.06737;55.96121;52.10019;52.22673;53.73836;63.49266;51.86445;54.85817;59.33936;44.95389;51.30116;47.22289;48.22614;45.37276;44.79883;47.41914;44.29311;43.39749;39.63271;52.38456;53.56992;56.52503;64.67829;50.96946;52.49718;51.57555;47.41242;52.41569;44.1342;47.95814;52.28078;51.01577;50.1389;51.24702;48.02214;51.90319;52.77021;46.10592;52.57973;48.70489;50.82701;51.57814;50.69787;55.41747;44.45447;46.60217;45.20975;49.22156;45.90167;47.36478;50.69104;37.70044;40.22822;44.12723;48.37879;38.20946;45.37021;38.12609;42.52851;41.66395;44.31747;45.62636;39.4215;40.09044;43.02041;40.63663;36.33095;39.75972;47.10408;42.15799;46.37944;39.16231;48.98354;41.72927;41.11431;42.00752;48.25374;36.25418;40.65181;39.25218;38.04207;42.50646;35.21861;42.65208;49.71761;37.11429;32.41303;37.9445;34.81441;36.8417;37.97628;43.92784;36.20071;37.57172;38.66504;38.10198;46.47639;39.67081;47.46646;44.79081;34.49204;37.22901;34.62563;42.93008;33.97694;38.86966;35.03928;38.70008;37.89686;38.66724;42.92308;34.40299;32.3224;44.77978;38.03339;41.43237;33.8916;33.98824;37.1764;39.93918;32.74903;40.41573;31.14707;32.22425;37.33475;47.13236;43.83993;40.17234;29.998;49.5207;36.34411;39.49604;41.39578;45.43131;31.30959;38.94631;36.88933;41.78443;45.25502;40.52735;38.62628;35.23925;31.74979;33.53025;38.41384;41.0752;43.62035;37.18352;35.49279;39.08812;32.70692;40.6809;38.89738;39.6791;46.77454;47.30643;52.27268;59.31094;65.54613;35.50408;37.22253;42.02078;37.351;34.13744;38.37664;43.24208;44.36416;42.65562;45.80488;43.37603;40.93101;34.37055;45.89074;53.12008;30.86136;39.43435;41.09644;37.12597;62.77599;52.58836;65.48858;69.89372;44.89469;50.76395;42.08869;52.02997;46.55673;51.36733;56.72392;61.35503;53.9312;54.28612;53.00173;52.77773;55.23567;58.19222;68.88228;55.04317;51.42915;52.17313;63.60007;57.13845;53.21707;53.17884;53.34424;53.43826;53.75063;55.07363;53.98694;53.90864;59.37061;64.72034;67.39182;59.62319;63.88654;58.03654;56.08503;37.55563;37.08981;40.59869;41.31505;37.52894;37.65722;47.48604;36.80113;37.61061;41.40687;40.46464;41.69408;47.64185;43.98867;47.35416;52.54267;50.44324;34.58001;35.3511;41.99686;45.59089;35.675;42.93691;45.29388;35.75445;40.58088;43.57355;41.04317;42.69413;45.19193;54.54599;61.27644;59.86322;47.94659;42.32684;46.32728;57.10045;44.05675;47.10706;56.15036;42.36381 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;9;12;9;13;9;12;9;9;10;9;9;9 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8;9;8;8;8 12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8;9;8;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7OPZ_A:TYR.7-.;7OPZ_A:TRP.8-.;7OPZ_A:ILE.10-.;7OPZ_A:ARG.11-.;7OPZ_A:GLY.12-.;7OPZ_A:LEU.13-.;7OPZ_A:ALA.14-.;7OPZ_A:ILE.17-.;7OPZ_A:MET.35-.;7OPZ_A:ARG.43-.;7OPZ_A:TRP.46-.;7OPZ_A:LEU.47-.;7OPZ_A:LYS.50-.;7OPZ_A:PHE.51-.;7OPZ_A:PHE.57-.;7OPZ_A:PRO.58-.;7OPZ_A:ASN.59-.;7OPZ_A:LEU.60-.;7OPZ_A:PRO.61-.;7OPZ_A:TYR.62-.;7OPZ_A:THR.71-.;7OPZ_A:GLN.72-.;7OPZ_A:SER.73-.;7OPZ_A:ASN.74-.;7OPZ_A:ALA.75-.;7OPZ_A:ILE.76-.;7OPZ_A:LEU.77-.;7OPZ_A:MET.105-.;7OPZ_A:ARG.108-.;7OPZ_A:LEU.109-.;7OPZ_A:TYR.116-.;7OPZ_A:LEU.208-.;7OPZ_A:PHE.209-.;7OPZ_A:LEU.210-.;7OPZ_B:ASN.102-.;7OPZ_B:GLN.103-.;7OPZ_B:MET.105-.;7OPZ_B:ASP.106-.;7OPZ_B:LEU.109-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 73.06549;79.41137;74.63007;72.89531;70.3001;79.37039;77.46791;74.61358;70.22612;73.39916;77.3116;75.13816;70.92803;86.62299;93.38051;75.65866;81.99486;85.10183;83.17193;89.07821 73.06548309326172;79.41136932373047;74.63006591796875;72.89530181884766;70.30010223388672;79.37039184570312;77.46791076660156;74.61357879638672;70.22611236572266;73.39916229248047;77.31160736083984;75.1381607055664;70.92803192138672;86.62298583984375;93.3805160522461;75.6586685180664;81.99485778808594;85.1018295288086;83.17192840576172;89.07820892333984 42.0021915435791;42.00751876831055;41.98780632019043;41.27334022521973;41.84868049621582;42.5657958984375;43.626712799072266;46.37943649291992;49.7132511138916;47.548200607299805;48.675235748291016;48.98353958129883;49.025455474853516;47.98638725280762;50.5134162902832;48.239938735961914;49.395118713378906;48.675235748291016;49.395118713378906;47.364784240722656 False 20.0 20.0 0.0 0.366997480392456 1.6213696002960205 2.55 0.27 0.21 5.36 0.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.41 8.1 7564.0 1.3399233258591543 59.09535836265681 55.47924423217773 2.55 2.55 ? 7OPZ True 0.06 False False 7OPZ_GSH_E 7opz 2021-06-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.6 2.55 7opz__1__1.A__1.E 7opz 1 artifact 22 12 1.A C 1 218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.E C 2 7opz__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -9.966949999999999;18.404950000000003;-27.741049999999994 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 12 1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.A_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_13_type:hydrophobic_contacts;1.A_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A C 1 218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.J C 4 1.A_60_58;1.A_43_41;1.A_73_71;1.A_74_72;1.A_72_70;1.A_13_11;1.A_59_57;1.A_50_48 1.A_7_5;1.A_8_6;1.A_10_8;1.A_13_11;1.A_35_33;1.A_43_41;1.A_46_44;1.A_47_45;1.A_50_48;1.A_58_56;1.A_59_57;1.A_60_58;1.A_61_59;1.A_71_69;1.A_72_70;1.A_73_71;1.A_74_72;1.A_105_103;1.A_116_114;1.A_210_208;1.B_102_100;1.B_106_104 15.0 2.51 12.0 1.66 15.0 ['N1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '117', '116'] ['68.85', '31.65', '69.22'] ['32.36', '10.08', '23.89'] ['3.11', '14.43', '23.12'] ['2.38', '0.00', '0.00'] ['-155.08', '-94.94', '142.10'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.66', '-2.01', '5.54'] ['1.46', '1.19', '1.45'] ['CA2,C2,N3', 'O2,C2,N3', 'CA3,N3,C2'] ['366', '1637', '302'] ['116.54', '122.99', '122.34'] ['2.02', '2.15', '1.44'] ['0.85', '0.04', '0.47'] ['2.76', '-2.77', '-3.93'] ['122.11', '117.04', '116.68'] ['HG12', 'HG12'] ['1.65', '2.26'] ['0.62', '0.51'] ['8', '26'] Fail GSH -2072221 109 7OPZ__G__GSH 0.881 0.217 70.41 1.0 20.0 1.0 A 701.0 G 2.0 . True 0.202;0.194;0.21;0.213;0.177;0.192;0.161;0.247;0.207;0.162;0.237;0.249;0.195;0.206;0.293;0.195;0.168;0.194;0.183;0.18;0.235;0.191;0.241;0.195;0.228;0.251;0.226;0.168;0.243;0.239;0.261;0.249;0.224;0.253;0.238;0.232;0.194;0.197;0.17 0.617;0.245;0.922;0.708;0.406;0.689;0.236;1.356;0.313;0.246;1.127;1.626;0.487;0.856;1.454;0.873;0.002;-0.056;0.415;0.365;1.359;0.455;1.192;0.734;1.322;1.607;0.68;0.272;1.219;1.464;1.59;1.559;0.538;1.388;1.497;1.046;0.6;0.475;0.268 0.903;0.942;0.909;0.792;0.909;0.951;0.925;0.815;0.913;0.923;0.956;0.927;0.948;0.962;0.772;0.842;0.917;0.844;0.902;0.887;0.929;0.917;0.775;0.866;0.905;0.937;0.929;0.962;0.899;0.935;0.913;0.913;0.891;0.865;0.875;0.681;0.926;0.888;0.841 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.61484;36.0703;37.7657;41.64583;36.5344;42.4307;44.75587;42.75925;34.8408;33.71136;39.58467;39.33241;43.70981;43.98973;48.37872;59.64665;42.95648;40.6809;38.89738;39.6791;46.77454;47.30643;52.27268;59.31094;65.54613;40.12802;36.59626;41.27265;40.70073;37.2106;49.21799;55.81633;57.41814;45.74151;44.04913;40.63621;39.81035;37.68119;43.06545;29.46864;45.30893;42.48906;39.41802;52.52178;39.28428;41.15928;47.67551;42.55502;44.71208;45.6073;44.12469;49.48113;39.43579;48.21244;47.45886;47.4267;46.43362;42.5588;44.69888;43.32294;48.23197;50.43389;38.69719;51.21612;43.41949;49.8688;50.88518;50.33033;51.08017;39.37766;49.43923;47.99714;46.84059;44.94173;55.13334;53.78984;43.77238;47.98062;56.07014;56.92529;61.73577;57.85178;48.60563;39.06672;55.62056;43.25655;38.78355;43.93198;52.09795;43.76828;39.26546;40.30548;41.64063;32.51539;39.41865;35.16473;33.8065;44.39937;51.15436;52.65681;54.08687;48.88899;33.41933;34.63398;36.86522;39.92645;38.2554;35.73101;31.07742;33.73072;66.90829;67.64258;73.77156;81.53731;70.8248;71.46129;60.11647;56.63736;65.3503;58.84937;58.16633;59.75875;56.82557;55.80104;55.87548;65.93854;66.52188;66.79923;63.72865;57.48552;50.27717;52.25226;57.19834;44.44668;43.57455;43.0916;46.93152;49.48324;47.46219;50.20928;43.98048;49.21698;45.74337;55.93396;56.29479;53.38371;60.71646;53.84591;49.36537;45.97723;48.04779;51.71665;45.89292;45.70012;44.99196;50.84775;50.27153;48.51581;50.00002;55.87668;43.29656;43.92866;46.58141;57.33027;48.43736;47.19872;44.23614;44.4232;51.39519;41.91086;49.09398;41.47748;43.79714;43.17813;45.44431;37.21006;38.48264;43.29188;38.55648;35.54997;36.24683;38.97097;48.80488;51.92947;54.50468;69.88736;47.34447;42.27106;46.70121;48.74113;52.05878;45.73176;49.34055;47.83201;45.23908;47.16132;63.35174;47.01453;41.41536;42.17707;39.65394;41.73707;45.43753;45.49431;29.78705;43.05389;42.03968;44.5649;42.34466;44.11537;42.39778;38.55031;48.00437;48.92615;45.99558;44.57437;48.99618;47.73955;37.92332;42.8427;43.58814;45.99403;47.53397;50.99338;38.26377;40.54809;41.51475;37.35483;43.02248;46.5701;44.86186;44.04057;36.22494;33.3678;35.36246;31.55756;32.05958;40.25027;38.44967;39.09922;33.81551;36.22345;39.18097;44.68163;32.29712;39.08704;33.87679;33.04378;38.2435;40.23289;36.26871;45.38044;49.02947;47.42504;35.66022;39.13028;45.48051;52.88991;30.82798;41.77529;38.96954;41.52262;42.95138;32.39673;30.96641;31.78525;33.53839;34.58001;35.3511;41.99686;45.59089;35.675;42.93691;45.29388;35.75445;47.9909;41.18566;44.09223;51.28456;35.26482;35.15692;40.33666;43.52849;46.24807;37.91499;52.70526;47.94659;42.32684;46.32728;57.10045;44.05675;47.10706;56.15036;42.36381;59.24604;58.0858;62.14466;67.7101;58.47497;59.39036;58.20924;66.73158;62.45393;67.06543;65.22378;70.23489;56.83676;56.59755;63.04163;60.25552;57.60558;68.17893;73.00555;64.17103;57.02046;56.07241;62.50214;52.74229;61.34772;60.9111;53.18366;65.02603;55.88369;62.57719;57.44057;65.54163;63.86423;67.32331;65.7577;62.00609;58.21327;54.16309;50.46563;70.45775;75.25729;71.98843;73.45479;74.12115;74.79353;76.86268;78.20827 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;8;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;12;9;13;9;12;9;9 8;9;8;8;7;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;8;11;8;8 8;9;8;8;7;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;11;8;12;8;11;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7OPZ_A:ASN.102-.;7OPZ_A:GLN.103-.;7OPZ_A:MET.105-.;7OPZ_A:ASP.106-.;7OPZ_A:THR.107-.;7OPZ_B:TYR.7-.;7OPZ_B:TRP.8-.;7OPZ_B:ILE.10-.;7OPZ_B:ARG.11-.;7OPZ_B:GLY.12-.;7OPZ_B:LEU.13-.;7OPZ_B:ALA.14-.;7OPZ_B:ILE.17-.;7OPZ_B:MET.35-.;7OPZ_B:ARG.43-.;7OPZ_B:TRP.46-.;7OPZ_B:LEU.47-.;7OPZ_B:LYS.50-.;7OPZ_B:PHE.51-.;7OPZ_B:PHE.57-.;7OPZ_B:PRO.58-.;7OPZ_B:ASN.59-.;7OPZ_B:LEU.60-.;7OPZ_B:PRO.61-.;7OPZ_B:TYR.62-.;7OPZ_B:THR.71-.;7OPZ_B:GLN.72-.;7OPZ_B:SER.73-.;7OPZ_B:ASN.74-.;7OPZ_B:ALA.75-.;7OPZ_B:ILE.76-.;7OPZ_B:MET.105-.;7OPZ_B:ARG.108-.;7OPZ_B:LEU.109-.;7OPZ_B:TYR.116-.;7OPZ_B:LEU.208-.;7OPZ_B:PHE.209-.;7OPZ_B:LEU.210-.;7OPZ_B:MET.212-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 46.62879;55.18413;54.19402;48.508;51.44413;61.14532;65.44969;65.59313;63.94557;73.10286;77.31682;78.14844;77.57525;79.40117;83.21893;78.15351;79.50286;87.1742;91.50793;91.09397 46.62879180908203;55.18413162231445;54.19401931762695;48.507999420166016;51.44413375854492;61.145320892333984;65.44969940185547;65.59312438964844;63.94557189941406;73.10285949707031;77.31682586669922;78.1484375;77.57524871826172;79.40116882324219;83.21893310546875;78.15351104736328;79.50286102294922;87.1741943359375;91.5079345703125;91.09396362304688 41.63033485412598;42.430702209472656;42.39778137207031;42.039676666259766;42.594974517822266;44.04056930541992;45.44431686401367;47.161319732666016;48.23196792602539;47.3117561340332;48.23196792602539;49.48218536376953;49.48218536376953;47.41841506958008;48.507999420166016;49.34054946899414;49.86880111694336;49.6760196685791;49.483238220214844;49.36537170410156 False 20.0 20.0 0.0 0.3653302192687988 1.6213696002960205 2.55 0.27 0.21 5.36 0.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.41 8.1 7564.0 1.3399233258591543 59.09535836265681 55.47924423217773 2.55 2.55 ? 7OPZ True 0.06 False False 7OPZ_GSH_G 7opz 2021-06-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.6 2.55 7opz__1__1.A_1.B__1.G 7opz 1 artifact 23 13 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.G A 2 7opz__1__1.G 1 G GSH SMALLMOLECULE cofactor 11 -29.350449999999995;19.2058;-18.0376 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 23 13 1.A_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.B_59_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.B_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.A;1.B C;A 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.K A 4 1.A_106_104;1.B_50_48;1.B_13_11;1.B_46_44;1.B_72_70;1.B_60_58;1.B_73_71;1.B_43_41;1.B_74_72;1.B_59_57 1.A_102_100;1.A_106_104;1.B_7_5;1.B_8_6;1.B_10_8;1.B_12_10;1.B_13_11;1.B_35_33;1.B_43_41;1.B_46_44;1.B_47_45;1.B_50_48;1.B_58_56;1.B_59_57;1.B_60_58;1.B_61_59;1.B_71_69;1.B_72_70;1.B_73_71;1.B_74_72;1.B_105_103;1.B_116_114;1.B_210_208 15.0 2.42 12.0 2.05 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['42', '40', '117', '116'] ['64.24', '51.74', '40.50', '66.21'] ['25.53', '28.39', '8.00', '18.14'] ['11.91', '13.31', '23.76', '29.82'] ['0.00', '0.00', '0.00', '0.00'] ['-146.27', '89.74', '-104.27', '135.39'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.45', '5.16', '-2.41', '5.47'] ['1.18', '1.45', '1.18', '1.45'] ['CG1,CD1,N2', 'OE1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['471', '1899', '366', '34', '302'] ['115.83', '122.95', '116.54', '114.19', '122.34'] ['1.73', '1.69', '2.02', '1.12', '1.44'] ['0.11', '0.15', '0.17', '1.43', '0.63'] ['2.90', '-2.49', '2.42', '-4.04', '-4.04'] ['120.86', '118.75', '121.43', '109.66', '116.52'] Fail GSH -2072222 110 7OPZ__H__GSH 0.844 0.305 76.21 1.0 20.0 1.0 B 701.0 H 2.0 . True 0.184;0.189;0.158;0.138;0.2;0.138;0.206;0.167;0.204;0.173;0.189;0.207;0.229;0.178;0.14;0.164;0.185;0.176;0.184;0.183;0.195;0.149;0.257;0.15;0.185;0.174;0.181;0.255;0.186;0.224;0.216;0.225;0.158;0.147;0.186;0.206;0.169;0.205;0.158 0.569;0.636;0.18;-0.467;0.22;-0.107;0.622;0.297;0.637;0.317;0.074;1.097;0.997;-0.254;-0.305;0.097;0.578;0.235;0.263;0.547;0.742;-0.049;1.102;-0.008;0.367;0.41;0.253;1.421;0.529;0.538;0.785;1.269;-0.162;-0.188;0.295;0.675;-0.095;0.84;-0.066 0.951;0.882;0.816;0.907;0.852;0.836;0.912;0.828;0.761;0.874;0.773;0.84;0.818;0.857;0.776;0.867;0.889;0.806;0.846;0.959;0.962;0.93;0.846;0.956;0.901;0.875;0.859;0.826;0.887;0.921;0.91;0.913;0.859;0.933;0.831;0.914;0.825;0.948;0.911 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 58.84937;61.23632;63.88955;65.83673;61.99332;59.3727;68.43526;75.88781;50.65038;52.60037;51.2425;50.45101;52.35767;50.65298;49.7696;56.67723;65.8222;62.68832;72.57338;69.29137;60.97342;63.39857;55.53202;64.14438;56.28981;59.4537;57.17711;58.37585;59.22222;58.85977;58.92284;60.47152;47.72201;47.24987;59.86496;63.33465;52.31275;47.78358;46.7555;49.66033;56.90878;59.36561;49.12549;52.52733;53.08827;52.98856;57.02233;54.87068;58.16615;50.05015;44.86195;44.18379;48.44764;53.16737;55.0279;53.97902;63.18809;55.574;54.34465;50.62989;46.94463;46.7289;44.25933;41.21498;44.09374;45.12461;47.16869;47.73325;50.66043;55.08272;45.67199;41.87474;43.75844;42.03385;74.15099;76.86493;86.12252;86.57314;79.60044;84.27811;77.98938;68.4237;79.25111;71.6403;73.3492;76.87584;73.10264;72.74916;74.09938;74.99665;73.8011;66.28856;74.14497;70.42287;65.62452;66.22227;65.29527;65.01089;64.92178;69.98844;60.62872;68.50844;62.01179;64.30252;60.09198;65.0466;56.85121;64.55244;71.31669;75.82515;75.45478;69.21742;66.21423;65.62351;60.84256;75.32741;65.35078;67.07498;70.38954;67.67811;64.60108;59.3853;58.80721;51.71645;72.33772;76.70454;76.98904;82.38902;72.8427;77.33539;77.57382;84.66992;78.34762;84.51944;82.14932;72.29596;66.51217;59.40198;53.7521;67.4994;63.36638;54.07202;60.98638;52.00517;56.2302;52.53996;61.403;64.00763;63.15798;68.47282;61.75946;62.63603;64.47528;57.81227;58.8295;57.96207;62.80385;57.84023;62.51844;65.15325;64.39694;49.44646;50.60287;53.29249;51.68585;45.56209;46.91712;47.99086;47.40484;44.79014;49.28609;52.09963;58.10443;53.87986;48.67111;40.17547;50.38607;50.74471;54.29846;55.24787;54.83968;59.42372;60.23094;61.18046;71.04976;62.31356;70.40737;73.85207;44.5359;51.70193;50.30752;47.02197;48.40387;53.4472;45.41487;48.76373;40.20633;39.60551;46.5976;41.54297;48.36678;48.9889;45.4007;47.48476;41.93648;44.96227;46.42541;48.78364;39.7683;40.43887;43.00961;43.88208;43.3095;46.83048;49.39743;45.69866;45.04477;55.58215;42.98905;44.57111;51.06418;55.80935;45.96764;49.56694;55.53948;48.95605;44.67824;51.57854;55.75831;49.07457;54.46928;46.00523;48.20212;54.49163;58.3196;40.26078;46.07656;38.21417;54.29733;46.59287;45.47622;49.77502;56.52809;51.32563;52.6778;57.85352;58.40005;44.45099;45.31347;40.13058;41.40835;45.02981;46.48291;44.73962;37.83248;41.06713;37.15244;38.24259;43.17768;42.35844;60.75997;60.7359;42.87244;53.50572;43.01575;42.87731;62.96467;66.94163;69.47749;74.19341;63.39491;57.27677;51.86975;51.22826;52.63961;54.7469;58.48187;61.25215;57.27744;58.49922;51.4944;52.65456;48.44249;48.779;49.2754;61.69382;52.82549;52.14973;59.6204;66.42915;51.96743;54.86095;51.13015;52.50416;51.29446;52.73709;52.12267;60.28255;60.01583;62.54104;63.29737;60.00653;58.54638;53.67334;60.48963;48.7376;47.31791;47.819;47.89118;52.18585;48.73051;52.48802;44.17897;47.27362;45.10658;53.29966;59.65932;47.38316;47.74397;52.37014;62.32756;57.46275;38.67803;44.99626;48.6669;53.73538;44.98922;44.69259;57.32485;48.58918;45.61126;52.64843;55.26852;56.01695;52.02689;56.65018;59.99173;64.49583 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 5;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;9;12;9;13;9;12;9;9;10;9;9 4;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8;9;8;8 4;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8;9;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A P;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7OPZ_C:GLY.6-.;7OPZ_C:TYR.7-.;7OPZ_C:TRP.8-.;7OPZ_C:ILE.10-.;7OPZ_C:ARG.11-.;7OPZ_C:GLY.12-.;7OPZ_C:LEU.13-.;7OPZ_C:ALA.14-.;7OPZ_C:ILE.17-.;7OPZ_C:MET.35-.;7OPZ_C:ARG.43-.;7OPZ_C:TRP.46-.;7OPZ_C:LEU.47-.;7OPZ_C:LYS.50-.;7OPZ_C:PHE.51-.;7OPZ_C:PHE.57-.;7OPZ_C:PRO.58-.;7OPZ_C:ASN.59-.;7OPZ_C:LEU.60-.;7OPZ_C:PRO.61-.;7OPZ_C:TYR.62-.;7OPZ_C:THR.71-.;7OPZ_C:GLN.72-.;7OPZ_C:SER.73-.;7OPZ_C:ASN.74-.;7OPZ_C:ALA.75-.;7OPZ_C:ILE.76-.;7OPZ_C:LEU.77-.;7OPZ_C:MET.105-.;7OPZ_C:ARG.108-.;7OPZ_C:LEU.109-.;7OPZ_C:TYR.116-.;7OPZ_C:LEU.208-.;7OPZ_C:PHE.209-.;7OPZ_C:LEU.210-.;7OPZ_D:ASN.102-.;7OPZ_D:GLN.103-.;7OPZ_D:MET.105-.;7OPZ_D:ASP.106-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 65.1215;66.12386;59.64755;61.18797;60.10047;71.05938;72.12734;71.6404;63.64305;79.56079;79.31305;82.92155;76.95096;75.74775;72.57343;89.67826;92.71985;95.0358;94.01452;95.03527 65.12149810791016;66.12385559082031;59.64754867553711;61.18796920776367;60.100467681884766;71.05937957763672;72.12733459472656;71.64039611816406;63.64304733276367;79.560791015625;79.31305694580078;82.92155456542969;76.95096588134766;75.74775695800781;72.57342529296875;89.67826080322266;92.71985626220703;95.03579711914062;94.0145263671875;95.03526306152344 50.977760314941406;52.14274024963379;52.18585205078125;50.307518005371094;50.993608474731445;53.63688659667969;56.6637020111084;57.2447452545166;59.23852348327637;58.375850677490234;59.55062484741211;60.2950496673584;61.112783432006836;59.22221755981445;58.42886161804199;62.01179122924805;64.07600402832031;64.57675552368164;64.15508270263672;65.02874755859375 False 20.0 20.0 0.0 0.3684649467468261 1.6213696002960205 2.55 0.27 0.21 5.36 0.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.41 8.1 7564.0 1.3399233258591543 59.09535836265681 55.47924423217773 2.55 2.55 ? 7OPZ True 0.06 False False 7OPZ_GSH_H 7opz 2021-06-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.6 2.55 7opz__2__1.C__1.H 7opz 2 artifact 22 12 1.C B 1 218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.H B 2 7opz__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -5.454949999999998;-4.33345;-58.87864999999999 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 22 12 1.C_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.C_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.C_13_type:hydrophobic_contacts;1.C_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C B 1 218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.L B 4 1.C_60_58;1.C_43_41;1.C_73_71;1.C_46_44;1.C_72_70;1.C_13_11;1.C_59_57;1.C_50_48 1.C_7_5;1.C_8_6;1.C_10_8;1.C_13_11;1.C_35_33;1.C_43_41;1.C_46_44;1.C_47_45;1.C_50_48;1.C_58_56;1.C_59_57;1.C_60_58;1.C_61_59;1.C_71_69;1.C_72_70;1.C_73_71;1.C_74_72;1.C_105_103;1.C_116_114;1.C_210_208;1.D_102_100;1.D_106_104 15.0 2.49 12.0 1.93 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['42', '40', '117', '116', '348'] ['43.65', '53.72', '33.01', '68.67', '35.56'] ['16.01', '14.31', '9.73', '22.84', '13.89'] ['10.12', '26.95', '15.86', '24.34', '0.26'] ['0.00', '0.00', '0.00', '0.00', '4.89'] ['-106.96', '129.36', '-96.37', '140.87', '-129.34'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.01', '0.00', '0.00'] ['-2.07', '5.94', '-2.03', '5.46'] ['1.19', '1.46', '1.19', '1.45'] ['CG1,CB1,CA1', 'CB1,CG1,CD1', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '372', '34', '366', '34', '302'] ['113.84', '113.04', '111.28', '116.54', '114.19', '122.34'] ['2.33', '2.23', '1.43', '2.02', '1.12', '1.44'] ['1.59', '0.11', '0.69', '0.06', '1.49', '0.40'] ['-2.44', '-2.32', '-2.16', '2.06', '-4.08', '-2.75'] ['108.15', '107.86', '108.20', '120.70', '109.60', '118.38'] Fail GSH -2072223 111 7OPZ__I__GSH 0.828 0.219 71.83 1.0 20.0 1.0 D 701.0 I 2.0 . True 0.219;0.17;0.186;0.129;0.142;0.254;0.173;0.174;0.148;0.223;0.218;0.213;0.206;0.195;0.166;0.271;0.252;0.234;0.273;0.235;0.145;0.244;0.206;0.203;0.164;0.205;0.206;0.17;0.148;0.192;0.176;0.217;0.195;0.205;0.197;0.214;0.373;0.311;0.234;0.268;0.208 0.866;-0.082;0.529;-0.475;-0.292;0.936;0.355;0.479;-0.299;0.525;1.069;0.736;0.929;0.487;0.203;1.162;1.94;1.078;0.923;1.286;-0.221;1.5;0.675;0.573;0.25;0.917;0.877;-0.082;-0.039;0.47;0.442;0.855;0.442;0.84;0.18;0.752;3.87;2.334;1.27;1.633;0.889 0.901;0.928;0.887;0.873;0.891;0.861;0.894;0.864;0.94;0.826;0.923;0.941;0.86;0.873;0.804;0.624;0.814;0.911;0.888;0.879;0.906;0.953;0.899;0.866;0.926;0.92;0.932;0.908;0.923;0.904;0.941;0.766;0.879;0.948;0.898;0.878;0.713;0.612;0.801;0.851;0.845 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 60.20354;49.72328;44.30273;48.24946;46.05497;49.09667;52.47836;55.62601;44.73513;45.83012;44.758;46.11547;46.05598;43.71121;50.15856;52.32582;52.21271;46.59287;45.47622;49.77502;56.52809;51.32563;52.6778;57.85352;58.40005;44.06348;47.73492;43.82051;51.57459;50.86877;49.31274;55.93644;60.19559;43.45744;55.69498;53.91884;57.2213;64.86746;73.35581;78.08151;77.62308;52.61431;56.06155;62.62524;64.66454;57.73843;63.2319;70.01531;70.45121;76.48048;71.13402;82.59869;53.14182;47.82566;49.82696;59.74981;48.23198;57.18665;55.70196;60.53534;59.73758;66.29652;62.83391;54.63508;53.21584;55.48259;59.4756;61.69109;54.99893;61.60984;62.28933;72.02108;64.76102;67.63188;77.80048;65.89766;80.93127;74.51102;62.11462;64.37829;65.30268;61.43733;66.78156;63.48563;68.13181;63.42803;73.37677;71.33971;65.3221;68.78468;68.99165;68.54761;67.51962;60.36631;52.87393;46.83046;44.51705;57.03985;56.84216;52.6567;57.31486;53.55651;48.46611;53.11313;59.58926;47.55127;46.24679;51.70767;45.95442;52.13689;51.11429;48.1838;45.96182;43.31084;50.0348;49.94211;47.62395;51.81807;47.29817;43.03242;47.65812;38.4399;89.04949;89.86239;97.60803;98.74846;88.82801;89.26287;88.59406;90.59928;102.69526;97.29557;100.4463;94.4666;92.48028;85.43275;84.38591;89.99761;89.85507;89.92939;86.79725;79.03588;70.56023;75.25968;74.59912;64.88232;65.90133;64.70535;64.4149;60.35764;58.19009;66.4684;57.64089;66.89878;57.92345;78.93559;70.00018;63.20656;68.99348;69.09091;72.70079;76.93617;72.17008;68.54054;61.07865;62.74144;58.90862;58.04509;59.86679;65.7898;59.91152;58.2964;64.47182;62.80757;66.03816;66.88363;63.8609;66.13962;61.28086;67.05063;60.5742;67.8619;65.50018;45.107;45.43174;47.20304;46.76921;42.39954;45.83967;50.41872;43.60503;51.5456;43.67475;44.78907;51.66176;48.07203;49.21943;48.27;51.22798;49.98533;46.42561;55.08576;52.86036;50.18202;53.75404;53.8013;51.94755;58.05712;48.08544;45.31377;44.29804;48.67936;45.53192;46.02075;60.84183;64.50733;61.62061;50.21876;50.21738;55.13498;54.25596;47.89079;42.37283;40.35024;57.36722;51.45944;49.30979;56.32021;54.20048;53.20788;60.712;49.39017;57.89312;53.93038;53.08727;58.82156;54.2423;50.65664;48.7844;55.39406;54.09131;65.5387;53.16332;41.52918;40.9656;40.84452;43.12426;41.47187;47.45809;53.74889;47.71593;57.19614;43.22066;38.79193;46.88644;50.72301;34.64632;44.51528;43.43837;35.16454;37.76476;44.425;47.16918;50.74199;47.84182;54.00909;44.14387;46.99637;51.42911;51.01845;50.3251;47.86498;46.53025;52.97405;50.79415;45.23806;50.70067;37.08485;40.83968;53.40296;39.39606;42.34194;46.02522;34.03763;38.90065;35.33834;36.91151;38.67803;44.99626;48.6669;53.73538;44.98922;44.69259;57.32485;48.58918;59.01506;54.15009;59.35674;72.10553;43.69651;37.799;42.648;50.78023;57.00467;64.27778;60.76038;54.66617;57.71969;64.41416;63.50949;50.64532;50.73061;47.07878;60.18429;90.63422;95.04708;90.04675;92.77327;101.09175;107.30392;107.89965;110.32776;109.02441;111.55895;110.60664;106.36103;86.37153;84.84021;88.5781;87.80227;79.98053;77.69569;79.549;77.76865;87.96808;90.09864;90.06728;89.61179;91.98563;88.50418;86.39;86.50968;84.29796;88.13085;86.77588;94.13167;95.2706;101.96898;102.74926;94.84717;97.2202;104.26392;88.85818;115.26553;113.82798;112.97758;115.75869;120.55629;123.08952;122.45347;131.0384 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;10;9;9;9;12;13;15;9;12;5;9;6;9;9;12;15;9;10;12;12;8;9;9;8;13;8;10;7;9;6;9;9;9;12;9;13;9;12;9;9 8;9;8;8;8;11;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8 8;9;8;8;8;11;12;14;8;11;4;8;5;8;8;11;14;8;9;11;11;7;8;8;7;12;7;9;6;8;5;8;8;8;11;8;12;8;11;8;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7OPZ_C:ASN.102-.;7OPZ_C:GLN.103-.;7OPZ_C:MET.105-.;7OPZ_C:ASP.106-.;7OPZ_C:ASP.110-.;7OPZ_C:ARG.113-.;7OPZ_D:TYR.7-.;7OPZ_D:TRP.8-.;7OPZ_D:ILE.10-.;7OPZ_D:ARG.11-.;7OPZ_D:GLY.12-.;7OPZ_D:LEU.13-.;7OPZ_D:ALA.14-.;7OPZ_D:ILE.17-.;7OPZ_D:MET.35-.;7OPZ_D:ARG.43-.;7OPZ_D:TRP.46-.;7OPZ_D:LEU.47-.;7OPZ_D:LYS.50-.;7OPZ_D:PHE.51-.;7OPZ_D:PHE.57-.;7OPZ_D:PRO.58-.;7OPZ_D:ASN.59-.;7OPZ_D:LEU.60-.;7OPZ_D:PRO.61-.;7OPZ_D:TYR.62-.;7OPZ_D:THR.71-.;7OPZ_D:GLN.72-.;7OPZ_D:SER.73-.;7OPZ_D:ASN.74-.;7OPZ_D:ALA.75-.;7OPZ_D:ILE.76-.;7OPZ_D:LEU.77-.;7OPZ_D:MET.105-.;7OPZ_D:ARG.108-.;7OPZ_D:LEU.109-.;7OPZ_D:TYR.116-.;7OPZ_D:LEU.208-.;7OPZ_D:PHE.209-.;7OPZ_D:LEU.210-.;7OPZ_D:MET.212-. 0.0 0.0 0.0 0.0 0.0 False False I . 2.0 20.0 20.0 0.0 False 56.20415;57.5871;58.05622;54.14624;54.41619;64.77711;68.62332;68.99637;67.48748;72.20084;77.52062;75.42461;74.27278;84.63126;90.83766;74.49397;80.28469;84.14421;85.68932;86.79646 56.20415115356445;57.587100982666016;58.056217193603516;54.146236419677734;54.41619110107422;64.77710723876953;68.6233139038086;68.9963607788086;67.48748016357422;72.20083618164062;77.52062225341797;75.42460632324219;74.27277374267578;84.63125610351562;90.8376693725586;74.49396514892578;80.2846908569336;84.14420318603516;85.68932342529297;86.79644775390625 48.78440475463867;49.94091796875;50.2187614440918;50.70066833496094;48.78440475463867;50.19969940185547;52.32582092285156;54.336076736450195;57.587100982666016;57.391618728637695;61.60983657836914;61.620609283447266;65.38999557495117;60.68858528137207;63.1309700012207;61.54709053039551;64.7053451538086;64.77710723876953;65.84373474121094;61.95497131347656 False 20.0 20.0 0.0 0.393176794052124 1.6213696002960205 2.55 0.27 0.21 5.36 0.7 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.41 8.1 7564.0 1.3399233258591543 59.09535836265681 55.47924423217773 2.55 2.55 ? 7OPZ True 0.06 False False 7OPZ_GSH_I 7opz 2021-06-02 dimeric X-RAY DIFFRACTION TRANSFERASE 8.6 2.55 7opz__2__1.C_1.D__1.I 7opz 2 artifact 22 12 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.I D 2 7opz__2__1.I 1 I GSH SMALLMOLECULE cofactor 11 -17.888049999999996;-1.1775999999999998;-76.00039999999998 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 22 12 1.C_106_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:True;1.D_59_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_60_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.D_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_73_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_43_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.D_13_type:hydrophobic_contacts;1.D_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_74_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_50_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.C;1.D B;D 1;1 218;218 Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4;Pfam__PF02798,Pfam__PF00043,UniProt__G9B5E4 1.M D 4 1.C_106_104;1.D_50_48;1.D_13_11;1.D_72_70;1.D_60_58;1.D_73_71;1.D_43_41;1.D_74_72;1.D_59_57 1.C_102_100;1.C_106_104;1.D_7_5;1.D_8_6;1.D_10_8;1.D_12_10;1.D_13_11;1.D_43_41;1.D_46_44;1.D_47_45;1.D_50_48;1.D_58_56;1.D_59_57;1.D_60_58;1.D_61_59;1.D_71_69;1.D_72_70;1.D_73_71;1.D_74_72;1.D_105_103;1.D_116_114;1.D_210_208 15.0 2.55 12.0 1.87 15.0 ['C3,CA3,N3,C2'] ['348'] ['36.58'] ['13.99'] ['1.28'] ['4.60'] ['-131.57'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.01', '5.69', '-2.23', '5.77'] ['1.19', '1.46', '1.19', '1.46'] ['CB1,CG1,CD1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA3,N3,C2', 'C3,CA3,N3'] ['372', '471', '366', '302', '54'] ['113.04', '115.83', '116.54', '122.34', '110.43'] ['2.23', '1.73', '2.02', '1.44', '1.93'] ['0.92', '0.09', '1.00', '0.15', '0.03'] ['-2.99', '2.57', '2.83', '-3.33', '2.17'] ['106.36', '120.29', '122.26', '117.55', '114.61'] Fail GSH -2076151 187 4PG2__F__GSH 0.853 0.273 77.92 1.0 20.0 1.0 A 303.0 F 5.0 . True 0.123;0.349;0.148;0.18;0.133;0.134;0.134;0.136;0.112;0.149;0.168;0.156;0.248;0.137;0.163;0.15;0.113;0.12;0.145;0.298 -0.987;1.363;-0.66;-0.489;-1.005;-0.919;-1.1;-0.705;-1.131;-0.286;-0.622;-0.054;0.255;-0.796;-0.464;-0.148;-0.862;-1.154;-0.683;nan 0.962;0.863;0.932;0.921;0.965;0.964;0.974;0.949;0.978;0.982;0.929;0.969;0.866;0.965;0.967;0.973;0.959;0.966;0.948;0.954 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 39.55;38.3;37.72;37.18;36.98;37.29;37.74;36.49;38.27;36.92;38.47;39.95;65.99;64.0;60.24;58.17;65.56;70.77;73.34;70.69;77.61;59.33;56.01;54.36;51.76;56.18;53.66;53.27;51.25;50.94;49.18;49.8;48.56;54.05;52.14;49.39;48.12;52.61;57.42;61.4;63.14;65.24;67.03;66.11;48.71;46.48;45.89;43.91;47.34;48.19;47.74;46.06;49.73;48.06;47.64;45.08;44.57;49.09;51.91;52.43;50.74;54.73;44.01;42.25;41.56;39.98;41.44;42.26;42.19;44.73;44.73;49.9;48.42;46.62;47.17;47.46;47.61;48.64;46.54;48.25;46.37;45.94;45.16;45.71;46.46;43.12;41.72;42.09;40.1;42.25;40.1;41.73;42.72;51.8;52.69;51.9;53.22;50.5;50.14;49.46;50.54;48.87;51.25;52.97;52.7;54.92;48.05;47.62;49.72;50.35;46.6;46.81;54.57;56.25;55.15;56.98;56.79;60.38;66.7;70.11;68.61;52.41;51.58;51.53;52.88;49.51;50.42;50.41;51.99;51.84;52.91;52.45;54.22;54.0;54.24;54.42;54.2;56.49;58.23;51.19;48.63;48.81;44.64;46.28;42.29;43.71;41.99;57.64;57.18;54.97;54.29;58.28;60.09;54.2;52.41;51.73;52.36;52.33;52.99;50.21;49.29;48.57;48.56;48.41;48.85;50.61;48.34;48.55;47.63;45.86;46.02;49.51;52.58;55.49;54.25;57.39;56.66;54.52;58.05;56.91;58.13;99.39;99.54;98.96;99.4;99.82 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;10;13;12;10;10;10;11;13;5;10;7;10;15;13;7;7;9;15;5 12;9;12;11;9;9;9;10;12;4;9;6;9;14;12;6;6;8;14;5 12;9;12;11;9;9;9;10;12;4;9;6;9;14;12;6;6;8;14;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4PG2_A:TYR.7-.;4PG2_A:GLU.58-.;4PG2_A:TYR.59-.;4PG2_A:ARG.62-.;4PG2_A:GLU.63-.;4PG2_A:GLN.65-.;4PG2_A:LYS.66-.;4PG2_A:HIS.155-.;4PG2_A:TYR.159-.;4PG2_A:GLY.162-.;4PG2_A:GLU.163-.;4PG2_A:CYS.164-.;4PG2_A:GLU.166-.;4PG2_A:TRP.167-.;4PG2_A:TYR.171-.;4PG2_C:CYS.1-.;4PG2_C:SER.2-.;4PG2_C:LEU.3-.;4PG2_C:TRP.4-.;4PG2_E:SO4..-. 0.0 0.0 0.0 0.0 0.0 False False F . 5.0 20.0 20.0 0.0 False 81.85;79.55;80.77;82.6;79.33;76.69;75.98;74.22;71.99;74.84;75.35;78.17;78.84;73.69;71.84;80.13;81.76;80.62;79.32;80.8 81.85000610351562;79.55000305175781;80.7699966430664;82.5999984741211;79.33000183105469;76.68999481201172;75.9800033569336;74.2199935913086;71.98999786376953;74.84000396728516;75.35000610351562;78.16999816894531;78.84000396728516;73.68999481201172;71.84000396728516;80.12999725341797;81.75999450683594;80.6199951171875;79.31999969482422;80.80000305175781 71.98999786376953;63.13999938964844;58.08999824523926;65.67499923706055;56.07500076293945;58.04999923706055;59.06999969482422;54.220001220703125;52.970001220703125;54.92000198364258;54.2400016784668;57.795000076293945;57.18000030517578;54.02499961853027;52.40999984741211;65.67499923706055;66.56999969482422;63.13999938964844;57.53500175476074;56.88500213623047 False 20.0 20.0 0.0 0.1553339958190918 0.5299258232116699 2.8 0.2667 0.2082 5.37 0.28 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 87.9 1.38 3017.0 1.809844346676114 60.02018558911863 55.65999984741211 2.8 2.8 4PG2 True 0.0584999999999999 False False 4PG2_GSH_F 4pg2 2014-05-01 trimeric X-RAY DIFFRACTION IMMUNE SYSTEM 7.5 2.8 4pg2__1__1.A__1.C_1.F_1.H 4pg2 1 holo 74 36 1.A A 1 275 CATH__2.60.40.10,CATH__3.30.500.10,SCOP2B__8033048,Pfam__PF00129,Pfam__PF07654,UniProt__P01899 1.A;1.C A;D 1;3 275;9 CATH__2.60.40.10,CATH__3.30.500.10,SCOP2B__8033048,Pfam__PF00129,Pfam__PF07654,UniProt__P01899;UniProt__Q02385 1.C;1.F;1.H D;A;D 3;5;4 4pg2__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -29.310499999999998;-16.622200000000003;-29.81975 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 3 10 6 1.A_163_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_62_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_62_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_62_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_66_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:True__sidechain:True;1.C_4_type:hydrogen_bonds__donortype:O.co2__acceptortype:N2__protisdon:False__sidechain:True 1.A A 1 275 CATH__2.60.40.10,CATH__3.30.500.10,SCOP2B__8033048,Pfam__PF00129,Pfam__PF07654,UniProt__P01899 1.A;1.C A;D 1;3 275;9 CATH__2.60.40.10,CATH__3.30.500.10,SCOP2B__8033048,Pfam__PF00129,Pfam__PF07654,UniProt__P01899;UniProt__Q02385 1.C;1.K D;D 3;6 1.A_62_60;1.A_66_64;1.A_163_161 1.A_59_57;1.A_62_60;1.A_63_61;1.A_65_63;1.A_66_64;1.A_163_161;1.A_167_165;1.C_1_0;1.C_2_1;1.C_4_3 14.0 3.12 18.0 1.14 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'CG1,CD1,N2,CA2', 'OE1,CD1,N2,CA2', 'CA2,C2,N3,CA3', 'O2,C2,N3,CA3', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['55', '677', '439', '439', '42', '47', '367', '928', '1831', '1178', '1624', '285', '285'] ['48.55', '48.26', '77.96', '77.12', '88.00', '58.15', '58.74', '57.06', '57.90', '35.70', '36.90', '67.23', '67.52'] ['34.80', '31.46', '30.19', '30.12', '44.45', '16.24', '19.14', '4.27', '4.08', '6.83', '5.78', '15.07', '14.08'] ['6.20', '0.59', '1.30', '0.09', '35.14', '25.90', '7.95', '35.74', '30.48', '3.67', '7.89', '10.64', '18.61'] ['3.64', '3.10', '0.91', '0.68', '0.00', '0.00', '0.27', '0.00', '0.00', '0.17', '0.12', '0.00', '0.00'] ['48.12', '-132.21', '172.76', '-7.57', '-5.33', '-129.29', '136.43', '116.68', '-63.67', '-138.16', '42.63', '73.00', '-106.75'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.01'] ['8.97', '9.25'] ['1.41', '1.41'] ['O12,C1,CA1', 'O12,C1,O11', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '303', '9832'] ['113.38', '124.09', '112.74', '123.30'] ['3.41', '2.27', '3.47', '2.49'] ['0.08', '0.01', '0.35', '0.01'] ['2.37', '-2.32', '2.35', '-2.09'] ['121.46', '118.82', '120.90', '118.09'] 9.0 UniProt__Q02385 UniProt__Q02385 1.C D 3.0 9.0 9.0 UniProt__Q02385 GSH -2078457 207 7KQ8__V__GSH__B 0.889 0.147 29.87 0.89 40.0 1.0 B 301.0 V 2.0 . B False 0.112;0.145;0.097;0.104;0.107;0.108;0.111;0.136;0.117;0.121;0.108;0.12;0.103;0.1;0.111;0.103;0.088;0.093;0.121;0.082;0.093;0.14;0.09;0.128;0.189;0.099;0.101;0.107;0.081;0.114;0.102;0.099;0.205;0.211;0.2;0.183;0.233;0.133 -0.203;0.501;-0.429;-0.233;-0.226;-0.179;-0.219;0.37;0.029;0.07;-0.213;0.049;-0.055;-0.404;-0.219;-0.358;-0.583;-0.601;0.014;-0.535;-0.521;-0.109;-0.626;0.157;1.913;-0.395;-0.361;-0.258;-0.703;-0.196;-0.344;-0.395;nan;nan;nan;nan;nan;nan 0.963;0.928;0.936;0.965;0.949;0.949;0.953;0.93;0.949;0.923;0.961;0.948;0.977;0.963;0.964;0.975;0.96;0.978;0.934;0.98;0.96;0.919;0.95;0.9;0.872;0.952;0.976;0.954;0.977;0.927;0.958;0.955;0.852;0.72;0.857;0.868;0.664;0.584 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.8700000000000001;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.41 19.97;25.4;27.52;24.77;19.7;23.91;20.74;27.58;21.15;27.0;29.75;26.37;34.79;44.19;28.55;34.67;29.63;35.85;32.28;39.54;26.69;25.1;30.02;20.83;22.32;24.14;27.35;24.49;27.48;26.9;21.01;28.43;27.67;28.24;23.1;24.12;23.98;27.53;21.45;22.36;22.31;17.73;24.47;18.81;19.89;23.94;17.09;17.08;20.15;15.51;13.56;15.69;15.91;18.65;15.77;18.89;19.94;15.5;18.59;20.29;17.79;18.17;21.89;19.95;21.33;23.74;19.66;17.6;22.57;20.8;26.68;21.09;18.5;21.37;21.71;22.48;21.82;20.54;24.32;15.12;24.59;18.11;20.18;21.49;19.65;25.67;24.63;29.83;27.55;37.98;29.96;24.9;30.61;22.9;21.42;25.26;30.86;33.5;35.18;40.4;35.24;41.42;52.65;21.26;24.84;22.16;18.97;16.67;22.05;23.9;26.47;32.77;27.98;29.27;31.48;23.96;32.49;29.93;32.64;21.56;16.67;15.97;16.38;20.27;23.78;20.27;24.28;22.24;23.48;15.7;13.93;17.41;20.68;17.89;20.59;19.82;23.29;18.91;20.11;18.39;18.38;16.68;20.89;17.88;20.56;19.59;20.02;19.97;21.9;19.53;23.13;17.53;18.85;18.27;21.26;17.0;18.22;17.61;19.31;21.43;26.21;23.58;17.18;17.73;18.58;20.72;13.81;19.92;16.17;17.92;19.4;19.32;20.01;22.47;18.79;22.92;24.42;23.65;23.5;19.97;27.76;22.51;24.85;25.76;33.92;41.39;36.37;42.24;38.89;18.91;20.81;23.3;23.08;19.03;21.2;21.06;19.05;25.71;28.34;26.21;13.44;19.53;21.57;24.05;16.42;21.21;18.97;16.8;23.69;14.86;17.41;23.25;27.46;24.11;24.46;26.55;21.39;22.77;21.57;23.99;25.09;21.5;23.59;30.52;32.71;24.93;24.77;23.69;22.61;20.71;28.75;23.81;16.51;18.94;17.65;22.65;22.33;16.35;18.04;18.67;16.84;20.01;13.26;20.28;16.91;17.14;20.32;17.93;17.29;21.44;17.42;16.01;19.91;16.79;17.19;18.88;17.77;18.13;16.14;19.51;18.85;20.96;41.3;36.3;42.02;38.97;31.67;36.04;41.41;43.17;43.92;36.69;30.94;39.46;41.95;50.32;46.96;51.52;43.16;41.78;46.2;48.29;37.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;7;7;7;7;7;8;7;13;4;4;4;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;6;6;6;6;7;6;12;4;4;4;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;6;6;6;6;7;6;12;4;4;4;4;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M;M;M;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;True;True;True;True;True;True;True;True;True;True;True;True;True 7KQ8_B:HIS.9-.;7KQ8_B:GLY.11-.;7KQ8_B:SER.12-.;7KQ8_B:TRP.13-.;7KQ8_B:TYR.14-.;7KQ8_B:PRO.45-.;7KQ8_B:HIS.46-.;7KQ8_B:ALA.47-.;7KQ8_B:GLY.48-.;7KQ8_B:TYR.49-.;7KQ8_B:THR.50-.;7KQ8_B:TYR.51-.;7KQ8_B:CYS.52-.;7KQ8_B:HIS.78-.;7KQ8_B:HIS.128-.;7KQ8_B:MET.132-.;7KQ8_B:SER.185-.;7KQ8_B:ASP.186-.;7KQ8_B:PHE.187-.;7KQ8_B:CYS.188-.;7KQ8_B:HIS.189-.;7KQ8_B:ARG.193-.;7KQ8_B:PHE.194-.;7KQ8_B:THR.239-.;7KQ8_B:CYS.241-B;7KQ8_B:SER.273-.;7KQ8_B:SER.274-.;7KQ8_B:SER.282-.;7KQ8_B:SER.283-.;7KQ8_B:VAL.284-.;7KQ8_B:SER.285-.;7KQ8_B:TYR.286-.;7KQ8_Y:EDO..-.;7KQ8_Z:EDO..-.;7KQ8_BA:EDO..-.;7KQ8_HA:EDO..-.;7KQ8_IA:EDO..-.;7KQ8_KA:FE2..-. 4.0 0.0 1.0 0.0 0.0 False False V . 2.0 20.0 20.0 20.0 False 29.98;30.62;33.82;33.55;35.61;29.39;30.41;30.66;27.18;28.64;29.04;27.13;25.48;30.09;32.8;27.98;30.18;29.08;25.95;29.66 30.0;30.630001068115234;33.80999755859375;33.529998779296875;35.58000183105469;29.40999984741211;30.420000076293945;30.65999984741211;27.220001220703125;28.690000534057617;29.100000381469727;27.21000099182129;25.540000915527344;30.09000015258789;32.68000030517578;28.0;30.040000915527344;29.049999237060547;26.110000610351562;29.670000076293945 29.520000457763672;27.625;29.40999984741211;29.40999984741211;29.074999809265137;27.579999923706055;28.33500099182129;27.220001220703125;25.605000495910645;27.835000038146973;24.899999618530273;24.110000610351562;22.519999504089355;26.380000114440918;27.220001220703125;24.350000381469727;23.130001068115234;21.894999504089355;20.84000015258789;22.56999969482422 False 20.0 20.0 0.0 0.3586127758026123 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False False 7KQ8_GSH_V 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__2__1.B__1.BA_1.HA_1.IA_1.KA_1.V_1.Y 7kq8 2 ion 58 20 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.BA;1.HA;1.IA;1.KA;1.V;1.Y B;B;B;B;B;B 3;3;3;4;2;3 7kq8__2__1.V 1 V GSH SMALLMOLECULE cofactor 11 -27.70795;31.201100000000004;41.5778 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 7 1.B_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_286_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_186_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.B_51_type:hydrophobic_contacts;1.B_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.JB;1.BA;1.IA;1.KA B;B;B;B 7;3;3;4 1.B_12_11;1.B_186_185;1.B_13_12;1.B_48_47;1.B_189_188;1.B_286_285;1.B_51_50 1.B_12_11;1.B_13_12;1.B_46_45;1.B_47_46;1.B_48_47;1.B_49_48;1.B_51_50;1.B_78_77;1.B_128_127;1.B_186_185;1.B_189_188;1.B_193_192;1.B_194_193;1.B_241_240;1.B_273_272;1.B_284_283;1.B_286_285 15.0 2.13 18.0 1.73 23.0 ['O31,C3,CA3,N3'] ['285'] ['116.73'] ['49.99'] ['0.64'] ['4.56'] ['-151.57'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.12', '5.53', '-2.23', '5.59'] ['1.19', '1.45', '1.19', '1.45'] ['O12,C1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '471', '366', '34', '303'] ['113.38', '115.83', '116.54', '114.19', '112.74'] ['3.41', '1.73', '2.02', '1.12', '3.47'] ['0.08', '0.03', '0.00', '3.11', '0.00'] ['2.05', '2.26', '2.23', '-5.52', '2.25'] ['120.36', '119.76', '121.03', '107.98', '120.55'] ['HA1'] ['2.56'] ['0.41'] ['55'] Some GSH -2078458 208 7KQ8__V__GSH__A 0.889 0.147 29.87 0.89 40.0 1.0 B 301.0 V 2.0 . A True 0.112;0.145;0.097;0.104;0.107;0.108;0.111;0.136;0.117;0.121;0.108;0.12;0.103;0.1;0.111;0.103;0.088;0.093;0.121;0.082;0.093;0.14;0.09;0.128;0.189;0.099;0.101;0.107;0.081;0.114;0.102;0.099;0.205;0.211;0.2;0.183;0.233;0.133 -0.203;0.501;-0.429;-0.233;-0.226;-0.179;-0.219;0.37;0.029;0.07;-0.213;0.049;-0.055;-0.404;-0.219;-0.358;-0.583;-0.601;0.014;-0.535;-0.521;-0.109;-0.626;0.157;1.913;-0.395;-0.361;-0.258;-0.703;-0.196;-0.344;-0.395;nan;nan;nan;nan;nan;nan 0.963;0.928;0.936;0.965;0.949;0.949;0.953;0.93;0.949;0.923;0.961;0.948;0.977;0.963;0.964;0.975;0.96;0.978;0.934;0.98;0.96;0.919;0.95;0.9;0.872;0.952;0.976;0.954;0.977;0.927;0.958;0.955;0.852;0.72;0.857;0.868;0.664;0.584 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.6299999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.41 19.97;25.4;27.52;24.77;19.7;23.91;20.74;27.58;21.15;27.0;29.75;26.37;34.79;44.19;28.55;34.67;29.63;35.85;32.28;39.54;26.69;25.1;30.02;20.83;22.32;24.14;27.35;24.49;27.48;26.9;21.01;28.43;27.67;28.24;23.1;24.12;23.98;27.53;21.45;22.36;22.31;17.73;24.47;18.81;19.89;23.94;17.09;17.08;20.15;15.51;13.56;15.69;15.91;18.65;15.77;18.89;19.94;15.5;18.59;20.29;17.79;18.17;21.89;19.95;21.33;23.74;19.66;17.6;22.57;20.8;26.68;21.09;18.5;21.37;21.71;22.48;21.82;20.54;24.32;15.12;24.59;18.11;20.18;21.49;19.65;25.67;24.63;29.83;27.55;37.98;29.96;24.9;30.61;22.9;21.42;25.26;30.86;33.5;35.18;40.4;35.24;41.42;52.65;21.26;24.84;22.16;18.97;16.67;22.05;23.9;26.47;32.77;27.98;29.27;31.48;23.96;32.49;29.93;32.64;21.56;16.67;15.97;16.38;20.27;23.78;20.27;24.28;22.24;23.48;15.7;13.93;17.41;20.68;17.89;20.59;19.82;23.29;18.91;20.11;18.39;18.38;16.68;20.89;17.88;20.56;19.59;20.02;19.97;21.9;19.53;23.13;17.53;18.85;18.27;21.26;17.0;18.22;17.61;19.31;21.43;26.21;23.58;17.18;17.73;18.58;20.72;13.81;19.92;16.17;17.92;19.4;19.32;20.01;22.47;18.79;22.92;24.42;23.65;23.5;19.97;27.76;22.51;24.85;25.76;33.92;41.39;36.37;42.24;38.89;18.91;20.81;23.3;23.08;19.03;21.2;21.06;19.05;25.71;28.34;26.21;13.44;19.53;21.57;24.05;16.42;21.21;18.97;16.8;23.6;14.86;17.41;22.7;30.87;24.11;24.46;26.55;21.39;22.77;21.57;23.99;25.09;21.5;23.59;30.52;32.71;24.93;24.77;23.69;22.61;20.71;28.75;23.81;16.51;18.94;17.65;22.65;22.33;16.35;18.04;18.67;16.84;20.01;13.26;20.28;16.91;17.14;20.32;17.93;17.29;21.44;17.42;16.01;19.91;16.79;17.19;18.88;17.77;18.13;16.14;19.51;18.85;20.96;41.3;36.3;42.02;38.97;31.67;36.04;41.41;43.17;43.92;36.69;30.94;39.46;41.95;50.32;46.96;51.52;43.16;41.78;46.2;48.29;37.37 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;7;7;7;7;7;8;7;13;4;4;4;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;6;6;6;6;7;6;12;4;4;4;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;6;6;6;6;6;7;6;12;4;4;4;4;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;M;M;M;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N;N;N;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7KQ8_B:HIS.9-.;7KQ8_B:GLY.11-.;7KQ8_B:SER.12-.;7KQ8_B:TRP.13-.;7KQ8_B:TYR.14-.;7KQ8_B:PRO.45-.;7KQ8_B:HIS.46-.;7KQ8_B:ALA.47-.;7KQ8_B:GLY.48-.;7KQ8_B:TYR.49-.;7KQ8_B:THR.50-.;7KQ8_B:TYR.51-.;7KQ8_B:CYS.52-.;7KQ8_B:HIS.78-.;7KQ8_B:HIS.128-.;7KQ8_B:MET.132-.;7KQ8_B:SER.185-.;7KQ8_B:ASP.186-.;7KQ8_B:PHE.187-.;7KQ8_B:CYS.188-.;7KQ8_B:HIS.189-.;7KQ8_B:ARG.193-.;7KQ8_B:PHE.194-.;7KQ8_B:THR.239-.;7KQ8_B:CYS.241-A;7KQ8_B:SER.273-.;7KQ8_B:SER.274-.;7KQ8_B:SER.282-.;7KQ8_B:SER.283-.;7KQ8_B:VAL.284-.;7KQ8_B:SER.285-.;7KQ8_B:TYR.286-.;7KQ8_Y:EDO..-.;7KQ8_Z:EDO..-.;7KQ8_BA:EDO..-.;7KQ8_HA:EDO..-.;7KQ8_IA:EDO..-.;7KQ8_KA:FE2..-. 4.0 0.0 1.0 0.0 0.0 False False V . 2.0 20.0 20.0 20.0 False 30.0;30.63;33.81;33.53;35.58;29.41;30.42;30.66;27.22;28.69;29.1;27.21;25.54;30.09;32.68;28.0;30.04;29.05;26.11;29.67 30.0;30.630001068115234;33.80999755859375;33.529998779296875;35.58000183105469;29.40999984741211;30.420000076293945;30.65999984741211;27.220001220703125;28.690000534057617;29.100000381469727;27.21000099182129;25.540000915527344;30.09000015258789;32.68000030517578;28.0;30.040000915527344;29.049999237060547;26.110000610351562;29.670000076293945 29.520000457763672;27.625;29.40999984741211;29.40999984741211;29.074999809265137;27.579999923706055;28.33500099182129;27.220001220703125;25.605000495910645;27.835000038146973;24.899999618530273;24.110000610351562;22.519999504089355;26.380000114440918;27.220001220703125;24.350000381469727;23.130001068115234;21.894999504089355;20.84000015258789;22.56999969482422 False 20.0 20.0 0.0 0.3498203754425049 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False False 7KQ8_GSH_V 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__2__1.B__1.BA_1.HA_1.IA_1.KA_1.V_1.Y 7kq8 2 ion 58 20 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.BA;1.HA;1.IA;1.KA;1.V;1.Y B;B;B;B;B;B 3;3;3;4;2;3 7kq8__2__1.V 1 V GSH SMALLMOLECULE cofactor 11 -27.70795;31.201100000000004;41.5778 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 7 1.B_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.B_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_286_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.B_186_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_13_type:hydrophobic_contacts;1.B_51_type:hydrophobic_contacts;1.B_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.B B 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.JB;1.BA;1.IA;1.KA B;B;B;B 7;3;3;4 1.B_12_11;1.B_186_185;1.B_13_12;1.B_48_47;1.B_189_188;1.B_286_285;1.B_51_50 1.B_12_11;1.B_13_12;1.B_46_45;1.B_47_46;1.B_48_47;1.B_49_48;1.B_51_50;1.B_78_77;1.B_128_127;1.B_186_185;1.B_189_188;1.B_193_192;1.B_194_193;1.B_241_240;1.B_273_272;1.B_284_283;1.B_286_285 15.0 2.13 18.0 1.51 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'O31,C3,CA3,N3'] ['439', '439', '285'] ['53.10', '52.24', '115.74'] ['29.19', '29.31', '48.93'] ['0.07', '0.17', '2.07'] ['4.33', '3.64', '3.51'] ['147.34', '-32.92', '-150.06'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.11', '5.54', '-2.22', '5.59'] ['1.19', '1.45', '1.19', '1.45'] ['O12,C1,CA1', 'CG1,CD1,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '471', '366', '34', '303'] ['113.38', '115.83', '116.54', '114.19', '112.74'] ['3.41', '1.73', '2.02', '1.12', '3.47'] ['0.04', '0.22', '0.02', '1.45', '0.10'] ['2.04', '2.15', '2.08', '-4.05', '2.22'] ['120.32', '119.56', '120.74', '109.64', '120.45'] Some GSH -2078460 210 7KQ8__E__GSH__B 0.907 0.125 25.53 0.9 40.0 1.0 A 301.0 E 2.0 . B False 0.13;0.1;0.11;0.092;0.095;0.096;0.098;0.119;0.101;0.091;0.13;0.141;0.095;0.099;0.102;0.1;0.117;0.075;0.088;0.086;0.087;0.132;0.107;0.118;0.111;0.273;0.094;0.089;0.085;0.082;0.124;0.078;0.1;0.095;0.117;0.362;0.233;0.348 0.099;-0.258;-0.207;-0.508;-0.48;-0.389;-0.437;0.054;-0.241;-0.564;0.194;0.493;-0.238;-0.42;-0.37;-0.413;-0.087;-0.875;-0.667;-0.444;-0.621;-0.227;-0.275;-0.028;-0.35;3.835;-0.359;-0.803;-0.634;-0.685;0.032;-0.754;-0.478;-0.463;-0.015;nan;nan;nan 0.936;0.969;0.932;0.954;0.97;0.95;0.961;0.953;0.959;0.958;0.957;0.923;0.98;0.962;0.967;0.976;0.962;0.979;0.941;0.977;0.975;0.928;0.948;0.927;0.958;0.623;0.969;0.944;0.955;0.984;0.95;0.975;0.935;0.957;0.953;0.937;0.865;0.628 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.31;0.31;0.31;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 18.54;24.05;26.42;24.94;18.39;24.12;24.31;28.18;22.01;26.2;26.15;30.59;24.66;28.45;27.95;29.5;27.05;25.85;28.91;36.34;22.29;26.86;23.71;21.01;20.55;28.9;23.08;19.22;24.31;22.55;20.97;24.25;20.73;21.38;21.5;17.83;25.92;23.72;21.55;18.07;17.64;19.59;21.69;15.43;21.85;22.12;14.26;17.03;20.12;15.98;15.48;17.52;13.73;17.81;17.82;21.01;19.01;16.68;17.98;17.21;17.44;18.11;19.55;17.92;18.43;20.53;13.9;17.47;18.46;17.94;23.06;21.52;21.75;20.74;23.55;21.34;22.2;22.51;18.98;19.1;22.72;16.86;20.75;19.39;22.72;26.1;23.39;28.52;26.18;39.71;29.61;24.61;21.24;23.82;25.36;23.71;26.94;31.71;24.9;41.6;28.1;34.94;49.72;20.32;23.27;20.24;19.04;18.79;19.54;17.46;26.94;31.08;26.33;28.51;27.34;21.96;27.11;22.59;26.48;19.85;19.22;16.66;21.5;18.55;18.45;23.75;19.81;19.15;23.22;17.32;15.67;15.51;16.86;15.21;17.86;19.16;22.33;16.93;16.38;16.14;15.45;21.06;17.42;16.75;18.03;18.56;19.11;18.27;20.29;18.84;23.75;17.16;15.77;18.01;23.52;17.79;21.91;21.42;21.02;20.24;21.8;24.51;16.92;18.11;19.07;18.2;16.78;20.07;17.14;16.83;21.53;18.38;23.44;18.76;18.01;20.74;21.29;18.5;22.16;25.19;31.3;25.38;33.77;37.17;43.07;33.73;47.42;51.37;55.79;23.57;22.28;25.87;20.91;22.72;25.47;25.06;22.19;26.4;22.0;26.01;18.5;18.36;20.33;22.72;19.88;21.81;19.9;18.28;17.63;19.45;19.49;18.76;17.3;18.39;16.97;17.91;21.52;19.44;18.37;21.33;21.9;17.62;17.9;18.33;17.24;23.82;22.73;26.83;25.51;20.52;22.69;24.21;24.11;20.69;23.64;23.57;31.24;26.99;24.14;23.48;22.31;25.68;28.62;28.56;27.61;34.82;28.92;29.82;26.95;25.7;31.54;31.81;20.92;21.68;17.89;20.76;22.58;25.53;22.03;19.37;20.23;20.08;18.32;17.12;18.84;16.08;18.85;17.02;15.09;17.41;20.59;16.48;16.71;19.92;22.45;14.28;16.01;16.31;16.59;15.8;19.43;18.99;17.92;46.41;54.7;35.69;42.09;28.44;41.12;25.64;34.23;25.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;B;A;B;A;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;7;5;10;7;7;7;7;8;7;13;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;False;False;False;True;True;True;True;True;True;True;True;True;True;True 7KQ8_A:HIS.9-.;7KQ8_A:GLY.11-.;7KQ8_A:SER.12-.;7KQ8_A:TRP.13-.;7KQ8_A:TYR.14-.;7KQ8_A:PRO.45-.;7KQ8_A:HIS.46-.;7KQ8_A:ALA.47-.;7KQ8_A:GLY.48-.;7KQ8_A:TYR.49-.;7KQ8_A:THR.50-.;7KQ8_A:TYR.51-.;7KQ8_A:CYS.52-.;7KQ8_A:HIS.78-.;7KQ8_A:HIS.128-.;7KQ8_A:MET.132-.;7KQ8_A:SER.185-.;7KQ8_A:ASP.186-.;7KQ8_A:PHE.187-.;7KQ8_A:CYS.188-.;7KQ8_A:HIS.189-.;7KQ8_A:ARG.193-.;7KQ8_A:PHE.194-.;7KQ8_A:THR.239-.;7KQ8_A:ILE.240-B;7KQ8_A:CYS.241-B;7KQ8_A:GLY.242-B;7KQ8_A:GLN.272-.;7KQ8_A:SER.273-.;7KQ8_A:SER.274-.;7KQ8_A:SER.282-.;7KQ8_A:SER.283-.;7KQ8_A:VAL.284-.;7KQ8_A:SER.285-.;7KQ8_A:TYR.286-.;7KQ8_P:EDO..-.;7KQ8_T:EDO..-.;7KQ8_U:FE2..-. 19.0 0.0 3.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 24.36;24.17;26.24;25.92;28.13;23.73;23.99;26.55;24.71;23.63;25.91;25.89;23.37;26.06;27.61;24.07;26.1;26.65;28.68;23.38 24.34000015258789;24.15999984741211;26.240001678466797;25.8799991607666;28.130001068115234;23.740001678466797;23.959999084472656;26.5;24.649999618530273;23.64000129699707;25.71000099182129;25.579999923706055;23.71000099182129;26.010000228881836;30.510000228881836;24.71000099182129;26.280000686645508;26.579999923706055;28.630001068115234;23.270000457763672 24.899999618530273;24.309999465942383;25.579999923706055;24.80500030517578;25.67500114440918;24.25;24.630000114440918;23.75;23.64000129699707;24.27999973297119;23.64000129699707;22.804999351501465;21.26500129699707;23.78499984741211;24.68000030517578;23.140000343322754;20.73500156402588;20.460000038146973;21.15000057220459;19.52999973297119 False 20.0 20.0 0.0 0.3226180076599121 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False False 7KQ8_GSH_E 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__1__1.A__1.E_1.T_1.U 7kq8 1 ion 33 14 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.E;1.T;1.U A;A;A 2;3;4 7kq8__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.958450000000006;31.209299999999995;6.7959499999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 5 1.A_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:Nar__protisdon:False__sidechain:True;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.T;1.U;1.IB A;A;A 3;4;7 1.A_12_11;1.A_46_45;1.A_13_12;1.A_48_47;1.A_189_188 1.A_12_11;1.A_13_12;1.A_46_45;1.A_47_46;1.A_48_47;1.A_49_48;1.A_51_50;1.A_78_77;1.A_128_127;1.A_186_185;1.A_189_188;1.A_193_192;1.A_194_193;1.A_241_240;1.A_273_272;1.A_284_283;1.A_286_285 15.0 2.1 18.0 1.39 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1'] ['439', '439'] ['55.88', '56.76'] ['24.15', '23.25'] ['0.01', '0.34'] ['2.73', '2.73'] ['-41.98', '138.10'] ['OE1,CD1', 'CD1,N2', 'C2,N3'] ['10000', '1901', '1637'] ['1.23', '1.34', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.08', '5.55', '5.52'] ['1.19', '1.45', '1.45'] ['O12,C1,O11', 'CA2,CB2,SG2'] ['7200', '34'] ['124.09', '114.19'] ['2.27', '1.12'] ['0.00', '0.91'] ['-2.02', '-3.57'] ['119.51', '110.18'] Fail GSH -2078461 211 7KQ8__E__GSH__A 0.907 0.125 25.53 0.9 40.0 1.0 A 301.0 E 2.0 . A True 0.13;0.1;0.11;0.092;0.095;0.096;0.098;0.119;0.101;0.091;0.13;0.141;0.095;0.099;0.102;0.1;0.117;0.075;0.088;0.086;0.087;0.132;0.107;0.118;0.111;0.273;0.094;0.089;0.085;0.082;0.124;0.078;0.1;0.095;0.117;0.362;0.233;0.348 0.099;-0.258;-0.207;-0.508;-0.48;-0.389;-0.437;0.054;-0.241;-0.564;0.194;0.493;-0.238;-0.42;-0.37;-0.413;-0.087;-0.875;-0.667;-0.444;-0.621;-0.227;-0.275;-0.028;-0.35;3.835;-0.359;-0.803;-0.634;-0.685;0.032;-0.754;-0.478;-0.463;-0.015;nan;nan;nan 0.936;0.969;0.932;0.954;0.97;0.95;0.961;0.953;0.959;0.958;0.957;0.923;0.98;0.962;0.967;0.976;0.962;0.979;0.941;0.977;0.975;0.928;0.948;0.927;0.958;0.623;0.969;0.944;0.955;0.984;0.95;0.975;0.935;0.957;0.953;0.937;0.865;0.628 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.69;0.69;0.69;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.2 18.54;24.05;26.42;24.94;18.39;24.12;24.31;28.18;22.01;26.2;26.15;30.59;24.66;28.45;27.95;29.5;27.05;25.85;28.91;36.34;22.29;26.86;23.71;21.01;20.55;28.9;23.08;19.22;24.31;22.55;20.97;24.25;20.73;21.38;21.5;17.83;25.92;23.72;21.55;18.07;17.64;19.59;21.69;15.43;21.85;22.12;14.26;17.03;20.12;15.98;15.48;17.52;13.73;17.81;17.82;21.01;19.01;16.68;17.98;17.21;17.44;18.11;19.55;17.92;18.43;20.53;13.9;17.47;18.46;17.94;23.06;21.52;21.75;20.74;23.55;21.34;22.2;22.51;18.98;19.1;22.72;16.86;20.75;19.39;22.72;26.1;23.39;28.52;26.18;39.71;29.61;24.61;21.24;23.82;25.36;23.71;26.94;31.71;24.9;41.6;28.1;34.94;49.72;20.32;23.27;20.24;19.04;18.79;19.54;17.46;26.94;31.08;26.33;28.51;27.34;21.96;27.11;22.59;26.48;19.85;19.22;16.66;21.5;18.55;18.45;23.75;19.81;19.15;23.22;17.32;15.67;15.51;16.86;15.21;17.86;19.16;22.33;16.93;16.38;16.14;15.45;21.06;17.42;16.75;18.03;18.56;19.11;18.27;20.29;18.84;23.75;17.16;15.77;18.01;23.52;17.79;21.91;21.42;21.02;20.24;21.8;24.51;16.92;18.11;19.07;18.2;16.78;20.07;17.14;16.83;21.53;18.38;23.44;18.76;18.01;20.74;21.29;18.5;22.16;25.19;31.3;25.38;33.77;37.17;43.07;33.73;47.42;51.37;55.79;23.57;22.28;25.87;20.91;22.72;25.47;25.06;22.19;26.4;22.0;26.01;18.5;18.36;20.33;22.72;19.88;21.81;19.9;18.24;17.43;19.51;19.3;18.81;16.91;18.37;16.88;17.6;21.3;19.96;17.29;20.39;23.36;17.48;17.88;18.35;16.72;23.82;22.73;26.83;25.51;20.52;22.69;24.21;24.11;20.69;23.64;23.57;31.24;26.99;24.14;23.48;22.31;25.68;28.62;28.56;27.61;34.82;28.92;29.82;26.95;25.7;31.54;31.81;20.92;21.68;17.89;20.76;22.58;25.53;22.03;19.37;20.23;20.08;18.32;17.12;18.84;16.08;18.85;17.02;15.09;17.41;20.59;16.48;16.71;19.92;22.45;14.28;16.01;16.31;16.59;15.8;19.43;18.99;17.92;46.41;54.7;35.69;42.09;28.44;41.12;25.64;34.23;25.11 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;B;A;B;A;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;7;5;10;7;7;7;7;8;7;13;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;6;4;9;6;6;6;6;7;6;12;4;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7KQ8_A:HIS.9-.;7KQ8_A:GLY.11-.;7KQ8_A:SER.12-.;7KQ8_A:TRP.13-.;7KQ8_A:TYR.14-.;7KQ8_A:PRO.45-.;7KQ8_A:HIS.46-.;7KQ8_A:ALA.47-.;7KQ8_A:GLY.48-.;7KQ8_A:TYR.49-.;7KQ8_A:THR.50-.;7KQ8_A:TYR.51-.;7KQ8_A:CYS.52-.;7KQ8_A:HIS.78-.;7KQ8_A:HIS.128-.;7KQ8_A:MET.132-.;7KQ8_A:SER.185-.;7KQ8_A:ASP.186-.;7KQ8_A:PHE.187-.;7KQ8_A:CYS.188-.;7KQ8_A:HIS.189-.;7KQ8_A:ARG.193-.;7KQ8_A:PHE.194-.;7KQ8_A:THR.239-.;7KQ8_A:ILE.240-A;7KQ8_A:CYS.241-A;7KQ8_A:GLY.242-A;7KQ8_A:GLN.272-.;7KQ8_A:SER.273-.;7KQ8_A:SER.274-.;7KQ8_A:SER.282-.;7KQ8_A:SER.283-.;7KQ8_A:VAL.284-.;7KQ8_A:SER.285-.;7KQ8_A:TYR.286-.;7KQ8_P:EDO..-.;7KQ8_T:EDO..-.;7KQ8_U:FE2..-. 19.0 0.0 3.0 0.0 0.0 False False E . 2.0 20.0 20.0 20.0 False 24.34;24.16;26.24;25.88;28.13;23.74;23.96;26.5;24.65;23.64;25.71;25.58;23.71;26.01;30.51;24.71;26.28;26.58;28.63;23.27 24.34000015258789;24.15999984741211;26.240001678466797;25.8799991607666;28.130001068115234;23.740001678466797;23.959999084472656;26.5;24.649999618530273;23.64000129699707;25.71000099182129;25.579999923706055;23.71000099182129;26.010000228881836;30.510000228881836;24.71000099182129;26.280000686645508;26.579999923706055;28.630001068115234;23.270000457763672 24.899999618530273;24.309999465942383;25.579999923706055;24.80500030517578;25.67500114440918;24.25;24.630000114440918;23.75;23.64000129699707;24.27999973297119;23.64000129699707;22.804999351501465;21.26500129699707;23.78499984741211;24.68000030517578;23.140000343322754;20.73500156402588;20.460000038146973;21.15000057220459;19.52999973297119 False 20.0 20.0 0.0 0.3168449401855469 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False False 7KQ8_GSH_E 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__1__1.A__1.E_1.T_1.U 7kq8 1 ion 33 14 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.E;1.T;1.U A;A;A 2;3;4 7kq8__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 29.958450000000006;31.209299999999995;6.7959499999999995 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 17 5 1.A_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.A_46_type:hydrogen_bonds__donortype:O.co2__acceptortype:Nar__protisdon:False__sidechain:True;1.A_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_13_type:hydrophobic_contacts;1.A_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.A A 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.T;1.U;1.IB A;A;A 3;4;7 1.A_12_11;1.A_46_45;1.A_13_12;1.A_48_47;1.A_189_188 1.A_12_11;1.A_13_12;1.A_46_45;1.A_47_46;1.A_48_47;1.A_49_48;1.A_51_50;1.A_78_77;1.A_128_127;1.A_186_185;1.A_189_188;1.A_193_192;1.A_194_193;1.A_241_240;1.A_273_272;1.A_284_283;1.A_286_285 15.0 2.07 18.0 1.63 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['439', '439', '117', '116'] ['51.45', '52.39', '29.37', '69.94'] ['23.26', '22.35', '10.69', '25.29'] ['0.55', '0.65', '12.02', '21.51'] ['3.19', '2.96', '0.00', '0.00'] ['-47.14', '133.01', '-92.53', '143.71'] ['OE1,CD1', 'CD1,N2', 'O2,C2', 'C2,N3'] ['10000', '1901', '10000', '1637'] ['1.23', '1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00', '0.00'] ['-2.07', '5.48', '-2.04', '5.44'] ['1.19', '1.45', '1.19', '1.45'] ['CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['366', '34', '303'] ['116.54', '114.19', '112.74'] ['2.02', '1.12', '3.47'] ['0.04', '2.78', '0.06'] ['2.16', '-5.23', '2.05'] ['120.90', '108.31', '119.86'] Fail GSH -2078467 217 7KQ8__LA__GSH__B 0.916 0.153 27.48 1.0 40.0 1.0 C 301.0 LA 2.0 . B False 0.112;0.101;0.114;0.099;0.107;0.097;0.088;0.112;0.109;0.092;0.112;0.169;0.092;0.081;0.105;0.107;0.083;0.096;0.099;0.09;0.09;0.184;0.108;0.092;0.113;0.129;0.095;0.1;0.091;0.09;0.099;0.13;0.104;0.102;0.102;0.288;0.157 -0.203;-0.241;-0.138;-0.348;-0.226;-0.371;-0.605;-0.076;-0.106;-0.543;-0.139;1.085;-0.307;-0.722;-0.32;-0.284;-0.668;-0.556;-0.44;-0.352;-0.571;0.541;-0.254;-0.508;-0.309;0.54;-0.342;-0.639;-0.532;-0.549;-0.395;0.135;-0.397;-0.344;-0.332;nan;nan 0.952;0.945;0.946;0.949;0.96;0.962;0.958;0.966;0.971;0.957;0.947;0.891;0.984;0.97;0.962;0.959;0.982;0.972;0.965;0.964;0.966;0.877;0.964;0.956;0.931;0.857;0.98;0.967;0.96;0.953;0.973;0.977;0.965;0.978;0.975;0.797;0.782 1.0;1.0;0.7549999999999999;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.41 25.77;27.65;28.3;27.99;21.92;25.49;24.73;27.13;21.91;25.45;29.26;27.39;28.31;31.81;28.56;28.37;27.12;29.06;27.52;26.89;26.52;27.52;29.24;20.42;20.09;25.75;23.18;24.28;27.11;27.01;22.18;23.09;21.32;21.81;24.89;21.13;29.07;30.77;20.79;22.95;24.77;22.58;20.63;21.77;25.43;21.21;18.11;20.55;18.26;19.72;20.02;17.35;15.1;18.6;19.52;21.19;20.5;17.79;23.88;21.55;18.85;20.6;22.97;17.11;19.5;21.85;17.57;17.33;21.15;21.65;22.37;22.9;17.57;23.73;27.43;23.93;19.97;22.79;23.58;23.56;21.19;22.4;22.31;24.45;24.18;26.36;26.0;24.46;22.37;36.38;25.03;22.09;25.2;23.84;23.15;26.56;29.93;41.83;30.15;36.31;31.65;37.58;52.22;25.04;25.8;21.62;20.89;20.43;21.04;23.72;24.66;30.7;28.37;28.39;31.3;24.12;26.73;28.88;30.32;20.28;17.25;18.17;19.28;19.57;19.2;21.53;18.94;22.02;24.2;17.2;15.55;20.34;21.03;16.14;22.42;22.19;19.1;19.4;17.6;20.49;17.17;21.54;19.94;18.81;20.78;19.84;18.57;19.27;24.38;22.51;23.33;20.18;19.56;21.53;22.86;16.74;23.17;21.93;20.37;20.86;23.11;24.48;19.93;19.47;19.29;19.78;18.06;20.24;14.33;18.66;18.95;19.03;15.05;19.06;20.22;18.45;19.37;18.61;21.95;22.49;22.39;18.63;22.55;23.15;37.26;36.38;50.28;43.08;42.95;16.31;17.42;22.45;20.17;15.93;19.93;17.59;18.43;19.66;20.83;18.29;20.89;20.75;20.79;19.49;21.83;18.93;16.12;21.06;17.54;19.76;25.96;20.13;17.45;18.72;18.75;21.96;27.64;21.72;21.25;30.21;29.89;19.61;19.34;22.96;18.36;18.97;20.22;22.39;19.82;20.84;18.57;28.1;28.84;22.98;20.48;20.12;26.7;26.41;23.86;21.12;18.78;26.52;25.06;24.4;26.92;30.35;22.86;23.97;24.73;18.67;27.1;29.86;19.5;18.14;19.13;17.81;23.89;23.27;18.41;18.43;20.51;18.69;19.34;14.46;18.95;19.59;17.51;17.6;17.57;19.3;21.26;16.89;14.97;18.71;19.16;17.2;19.84;14.11;19.58;18.08;15.37;19.3;18.94;30.81;36.79;31.61;44.49;38.78 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28.27;27.0;29.13;30.52;26.47;25.23;28.03;28.16;26.27;26.66;28.0;27.38;24.81;26.5;32.85;25.59;26.23;29.52;28.36;26.26 28.869998931884766;27.06999969482422;29.030000686645508;30.14000129699707;26.610000610351562;25.290000915527344;27.989999771118164;28.09000015258789;26.260000228881836;26.520000457763672;27.760000228881836;27.260000228881836;24.760000228881836;26.809999465942383;29.21000099182129;25.71000099182129;26.220001220703125;29.309999465942383;28.290000915527344;25.869998931884766 27.110000610351562;26.520000457763672;27.1200008392334;26.90999984741211;27.515000343322754;26.260000228881836;26.585000038146973;25.730000495910645;25.030000686645508;25.75;23.239999771118164;22.369998931884766;21.170000076293945;24.3799991607666;24.73000144958496;22.510000228881836;21.809999465942383;20.55500030517578;20.80500030517578;20.355000495910645 False 20.0 20.0 0.0 0.3825941085815429 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 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1.C_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_13_type:hydrophobic_contacts;1.C_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.KB;1.UA;1.VA C;C;C 7;3;4 1.C_12_11;1.C_186_185;1.C_13_12;1.C_48_47;1.C_189_188 1.C_12_11;1.C_13_12;1.C_46_45;1.C_47_46;1.C_48_47;1.C_49_48;1.C_51_50;1.C_78_77;1.C_128_127;1.C_186_185;1.C_187_186;1.C_189_188;1.C_193_192;1.C_194_193;1.C_241_240;1.C_273_272;1.C_284_283;1.C_286_285 15.0 2.13 18.0 1.37 23.0 ['O12,C1,CA1,CB1'] ['439'] ['49.81'] ['21.78'] ['0.78'] ['4.56'] ['129.92'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', 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28.87;27.07;29.03;30.14;26.61;25.29;27.99;28.09;26.26;26.52;27.76;27.26;24.76;26.81;29.21;25.71;26.22;29.31;28.29;25.87 28.869998931884766;27.06999969482422;29.030000686645508;30.14000129699707;26.610000610351562;25.290000915527344;27.989999771118164;28.09000015258789;26.260000228881836;26.520000457763672;27.760000228881836;27.260000228881836;24.760000228881836;26.809999465942383;29.21000099182129;25.71000099182129;26.220001220703125;29.309999465942383;28.290000915527344;25.869998931884766 27.110000610351562;26.520000457763672;27.1200008392334;26.90999984741211;27.515000343322754;26.260000228881836;26.585000038146973;25.730000495910645;25.030000686645508;25.75;23.239999771118164;22.369998931884766;21.170000076293945;24.3799991607666;24.73000144958496;22.510000228881836;21.809999465942383;20.55500030517578;20.80500030517578;20.355000495910645 True 20.0 20.0 0.0 0.3539266586303711 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False True 7KQ8_GSH_LA 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__3__1.C__1.LA_1.UA_1.VA 7kq8 3 ion 37 11 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.LA;1.UA;1.VA C;C;C 2;3;4 7kq8__3__1.LA 1 LA GSH SMALLMOLECULE cofactor 11 -29.635050000000007;12.287849999999999;-14.374050000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 5 18 5 1.C_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.C_186_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.C_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_13_type:hydrophobic_contacts;1.C_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.C C 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.KB;1.UA;1.VA C;C;C 7;3;4 1.C_12_11;1.C_186_185;1.C_13_12;1.C_48_47;1.C_189_188 1.C_12_11;1.C_13_12;1.C_46_45;1.C_47_46;1.C_48_47;1.C_49_48;1.C_51_50;1.C_78_77;1.C_128_127;1.C_186_185;1.C_187_186;1.C_189_188;1.C_193_192;1.C_194_193;1.C_241_240;1.C_273_272;1.C_284_283;1.C_286_285 15.0 2.1 18.0 1.55 23.0 ['O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2'] ['439', '439', '117', '116'] ['49.15', '50.29', '24.95', '72.70'] ['22.75', '21.88', '11.90', '30.68'] ['1.32', '0.86', '7.36', '15.34'] ['4.78', '3.87', '1.71', '0.00'] ['-49.89', '130.49', '-87.87', '149.87'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.39', '-2.12', '5.63'] ['1.45', '1.19', '1.45'] ['CA2,C2,N3', 'CA2,CB2,SG2'] ['366', '34'] ['116.54', '114.19'] ['2.02', '1.12'] ['0.15', '2.41'] ['2.02', '-4.91'] ['120.61', '108.68'] ['N1'] ['2.36'] ['0.47'] ['25'] Some GSH -2078481 231 7KQ8__WA__GSH 0.912 0.124 30.76 1.0 20.0 1.0 D 301.0 WA 2.0 . True 0.081;0.177;0.153;0.116;0.102;0.096;0.102;0.104;0.116;0.112;0.108;0.128;0.095;0.085;0.112;0.105;0.107;0.109;0.111;0.092;0.111;0.12;0.109;0.095;0.114;0.096;0.101;0.109;0.096;0.145;0.123;0.11;0.109;0.113;0.15;0.294;0.175 -0.722;1.04;0.528;0.041;-0.332;-0.389;-0.37;-0.225;0.012;-0.121;-0.213;0.218;-0.238;-0.655;-0.203;-0.321;-0.258;-0.358;-0.192;-0.307;-0.219;-0.405;-0.233;-0.453;-0.289;-0.325;-0.625;-0.224;-0.446;0.391;0.015;-0.276;-0.224;-0.099;nan;nan;nan 0.962;0.973;0.947;0.942;0.959;0.973;0.946;0.962;0.967;0.957;0.956;0.947;0.981;0.959;0.96;0.964;0.964;0.965;0.913;0.981;0.953;0.94;0.954;0.97;0.946;0.983;0.954;0.946;0.961;0.982;0.977;0.946;0.96;0.945;0.825;0.949;0.893 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;0.35 24.36;23.09;25.9;26.86;23.31;21.31;27.43;23.81;23.18;23.86;28.53;27.95;26.88;35.28;25.07;34.12;29.65;35.76;36.73;37.53;25.83;23.16;24.48;25.1;19.61;26.47;25.59;21.42;24.04;25.3;23.26;29.33;19.99;23.08;22.01;21.74;25.95;27.57;24.45;25.29;22.17;20.15;19.37;21.71;25.61;25.21;18.08;16.9;19.65;16.32;20.35;17.46;12.65;17.84;19.92;24.35;23.36;16.29;21.77;22.19;18.54;16.94;25.56;20.75;19.93;25.33;20.91;19.16;24.54;27.87;24.4;23.69;20.71;24.0;24.25;20.15;20.82;20.38;24.64;22.97;18.15;21.83;21.31;25.37;17.95;21.99;23.31;24.74;20.12;30.54;23.85;19.93;22.48;20.14;19.62;24.1;27.49;32.17;31.55;37.81;34.37;32.45;51.55;19.93;26.06;21.63;19.81;20.37;19.72;24.31;27.3;27.27;29.9;27.28;28.69;27.21;29.05;29.21;27.05;19.49;19.75;19.53;19.86;21.36;23.57;22.8;21.86;26.26;28.7;14.28;18.01;16.52;18.7;14.35;22.25;18.88;21.88;16.39;16.21;15.31;16.9;21.14;19.95;18.27;17.93;21.48;21.76;15.09;20.71;18.61;23.39;19.08;13.78;22.2;20.12;15.69;19.96;18.6;17.89;22.8;20.33;25.43;17.08;17.28;17.3;16.39;16.24;17.6;16.77;17.2;20.92;18.53;17.33;20.8;19.86;22.52;18.59;18.69;22.68;25.61;27.48;22.85;25.45;26.74;34.37;39.25;36.31;39.45;38.76;19.34;21.96;24.42;22.52;16.78;20.35;19.47;20.06;21.09;19.49;20.44;18.96;18.85;23.25;19.52;21.69;20.61;19.44;18.7;19.2;20.33;22.29;20.34;16.39;18.78;19.37;19.33;18.31;22.25;16.16;22.35;20.15;23.03;20.57;21.97;14.92;22.07;23.53;17.69;22.53;25.03;29.69;27.87;26.86;23.89;24.67;25.25;25.85;24.08;30.55;35.75;25.9;24.12;23.92;25.79;28.07;31.0;17.85;19.22;21.23;19.62;21.11;22.17;19.72;18.09;21.1;20.04;19.26;18.97;16.44;19.14;21.07;18.86;16.09;16.65;19.93;15.67;18.52;20.55;19.46;15.06;18.9;17.58;17.57;19.04;19.76;18.74;21.15;30.83;41.15;41.93;47.69;46.05;37.34;44.49;45.23;33.46 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;. 11;5;7;15;13;8;11;6;5;13;8;13;7;11;11;9;7;9;12;7;11;12;12;8;9;5;10;7;7;7;7;8;7;13;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;4;9;6;6;6;6;7;6;12;4;4;1 10;4;6;14;12;7;10;5;4;12;7;12;6;10;10;8;6;8;11;6;10;11;11;7;8;4;9;6;6;6;6;7;6;12;4;4;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M;M;I L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;N;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7KQ8_D:HIS.9-.;7KQ8_D:GLY.11-.;7KQ8_D:SER.12-.;7KQ8_D:TRP.13-.;7KQ8_D:TYR.14-.;7KQ8_D:PRO.45-.;7KQ8_D:HIS.46-.;7KQ8_D:ALA.47-.;7KQ8_D:GLY.48-.;7KQ8_D:TYR.49-.;7KQ8_D:THR.50-.;7KQ8_D:TYR.51-.;7KQ8_D:CYS.52-.;7KQ8_D:HIS.78-.;7KQ8_D:HIS.128-.;7KQ8_D:MET.132-.;7KQ8_D:SER.185-.;7KQ8_D:ASP.186-.;7KQ8_D:PHE.187-.;7KQ8_D:CYS.188-.;7KQ8_D:HIS.189-.;7KQ8_D:ARG.193-.;7KQ8_D:PHE.194-.;7KQ8_D:THR.239-.;7KQ8_D:ILE.240-.;7KQ8_D:GLY.242-.;7KQ8_D:GLN.272-.;7KQ8_D:SER.273-.;7KQ8_D:SER.274-.;7KQ8_D:SER.282-.;7KQ8_D:SER.283-.;7KQ8_D:VAL.284-.;7KQ8_D:SER.285-.;7KQ8_D:TYR.286-.;7KQ8_CB:EDO..-.;7KQ8_DB:EDO..-.;7KQ8_HB:FE2..-. 1.0 0.0 1.0 0.0 0.0 False False WA . 2.0 20.0 20.0 0.0 False 34.56;32.64;39.41;35.75;38.88;25.27;26.86;31.56;30.71;23.02;28.97;24.56;22.87;26.08;49.57;27.25;31.42;32.07;25.74;28.01 34.560001373291016;32.63999938964844;39.40999984741211;35.75;38.880001068115234;25.270000457763672;26.85999870300293;31.559999465942383;30.71000099182129;23.020000457763672;28.969999313354492;24.559999465942383;22.869998931884766;26.079999923706055;49.56999969482422;27.25;31.420000076293945;32.06999969482422;25.740001678466797;28.010000228881836 26.469999313354492;25.3149995803833;27.054999351501465;27.869998931884766;27.25;25.460000038146973;25.710000038146973;24.540000915527344;24.175000190734863;25.15000057220459;23.309999465942383;22.94499969482422;21.125;24.540000915527344;25.790000915527344;23.690000534057617;22.94499969482422;21.149999618530273;20.75;21.625 False 20.0 20.0 0.0 0.3327887058258056 11.204254150390623 2.15 0.202 0.1592 3.2 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 95.51 0.51 10317.0 1.2495204182764523 26.463691891782176 24.349998474121094 2.15 2.15 4.240 7KQ8 True 0.0428 False True 7KQ8_GSH_WA 7kq8 2020-11-13 monomeric X-RAY DIFFRACTION METAL BINDING PROTEIN 2.15 7kq8__4__1.D__1.HB_1.WA 7kq8 4 ion 25 11 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.HB;1.WA D;D 4;2 7kq8__4__1.WA 1 WA GSH SMALLMOLECULE cofactor 11 31.441449999999996;11.7512;63.5837 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 17 7 1.D_12_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:False;1.D_48_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_186_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_286_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.D_13_type:hydrophobic_contacts;1.D_51_type:hydrophobic_contacts;1.D_189_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.D D 1 294 Pfam__PF01875,UniProt__Q9Y316-3,UniProt__Q9Y316,UniProt__Q9Y316-1,UniProt__Q9Y316-2 1.HB;1.LB D;D 4;7 1.D_12_11;1.D_186_185;1.D_13_12;1.D_48_47;1.D_189_188;1.D_286_285;1.D_51_50 1.D_12_11;1.D_13_12;1.D_46_45;1.D_47_46;1.D_48_47;1.D_49_48;1.D_51_50;1.D_78_77;1.D_128_127;1.D_186_185;1.D_187_186;1.D_189_188;1.D_194_193;1.D_241_240;1.D_273_272;1.D_284_283;1.D_286_285 15.0 2.13 18.0 1.83 23.0 ['C2,CA2,CB2,SG2'] ['116'] ['75.60'] ['36.39'] ['8.87'] ['0.86'] ['156.35'] ['CD1,N2', 'O2,C2', 'C2,N3'] ['1901', '10000', '1637'] ['1.34', '1.23', '1.33'] ['0.02', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['5.40', '-2.12', '5.70'] ['1.45', '1.19', '1.46'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CA2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['639', '7200', '34', '366', '34', '303'] ['113.38', '124.09', '111.28', '116.54', '114.19', '112.74'] ['3.41', '2.27', '1.43', '2.02', '1.12', '3.47'] ['0.07', '0.00', '0.98', '0.00', '3.98', '0.07'] ['2.05', '-2.05', '-2.36', '2.14', '-6.30', '2.04'] ['120.36', '119.44', '107.92', '120.86', '107.11', '119.84'] Some GSH -2080645 87 4EQ9__B__GSH 0.982 0.086 11.36 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.092;0.093;0.08;0.089;0.094;0.065;0.07;0.07;0.081;0.097;0.137;0.097;0.096;0.125;0.048;0.108;0.075;0.067;0.069;0.075;0.074;0.072;0.083;0.088;0.097;0.084;0.074;0.059;0.063;0.051;0.08;0.087;0.106;0.109;0.109;0.082;0.093;0.094;0.107;0.092;0.078;0.07;0.052;0.089;0.115;0.084 0.198;0.011;-0.032;0.062;0.403;-0.819;-0.279;-0.361;-0.15;0.498;1.532;0.088;0.069;1.087;-0.803;0.843;-0.207;-0.69;-0.357;-0.333;-0.352;-0.279;-0.54;0.06;0.33;0.042;-0.231;-0.588;-0.502;-0.767;-0.088;-0.556;0.581;0.205;0.879;-0.403;0.146;0.092;-0.221;0.114;-0.105;-0.483;-0.624;0.258;0.871;0.105 0.978;0.986;0.97;0.974;0.959;0.972;0.968;0.946;0.946;0.897;0.961;0.977;0.984;0.969;0.974;0.898;0.935;0.95;0.937;0.944;0.944;0.966;0.95;0.981;0.98;0.98;0.977;0.975;0.982;0.982;0.987;0.976;0.989;0.931;0.972;0.988;0.974;0.993;0.983;0.972;0.979;0.969;0.974;0.929;0.954;0.935 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.06;13.14;13.23;13.58;13.63;13.46;15.29;11.73;11.93;12.58;13.34;12.14;10.2;11.6;10.97;13.03;14.0;13.84;16.04;10.75;11.25;10.89;11.59;11.35;12.47;11.34;12.5;12.91;13.5;13.64;12.35;15.78;16.23;16.67;19.68;18.83;17.64;13.75;14.29;16.32;16.45;15.0;15.11;15.3;14.72;17.51;12.24;12.91;12.42;13.21;12.99;12.2;11.67;13.55;12.99;13.11;16.09;17.42;17.07;15.84;16.14;16.29;16.31;18.61;19.89;24.13;14.41;15.72;16.07;16.24;15.39;14.51;16.13;15.89;17.47;18.04;18.04;19.34;21.12;18.02;25.97;22.71;20.87;25.33;14.74;14.84;12.5;13.98;15.86;17.02;17.75;11.98;11.73;11.34;11.96;12.69;11.63;12.34;11.74;12.02;11.1;10.76;11.85;10.79;12.05;13.18;11.37;11.84;12.04;12.24;14.31;13.35;12.48;15.61;14.9;12.85;14.09;16.44;16.01;15.23;14.28;17.73;18.82;20.2;22.52;20.43;23.57;28.18;24.54;28.53;26.2;26.25;31.29;19.79;22.62;24.62;23.17;23.07;22.93;23.63;23.3;20.42;20.87;22.07;17.35;18.23;17.11;16.65;15.24;13.61;13.12;19.8;18.74;20.06;21.46;18.84;18.52;19.85;20.52;18.2;18.69;17.94;17.09;17.02;17.49;18.1;18.68;17.71;17.48;19.04;16.93;16.77;15.88;16.05;16.87;19.87;21.4;24.52;33.7;11.59;10.55;11.92;11.94;9.69;10.75;12.01;11.01;10.8;9.98;11.12;11.85;14.05;17.5;20.56;21.28;9.16;9.07;7.94;9.45;10.05;12.64;12.88;9.38;10.15;10.33;10.54;10.01;11.07;9.95;12.43;11.96;13.76;14.84;15.03;11.24;11.02;11.53;11.7;9.4;10.32;9.82;10.56;11.98;12.64;12.36;13.33;13.97;17.96;9.79;10.8;11.49;11.59;11.39;10.37;10.99;11.15;11.46;12.44;12.32;9.41;9.1;9.84;10.67;9.45;10.41;10.58;9.14;10.07;9.74;11.07;12.1;12.77;17.83;16.98;25.97;8.98;9.86;10.12;11.19;11.51;13.12;15.34;10.84;10.99;16.78;18.85;15.06;22.75;10.9;9.71;8.9;8.9;9.58;10.36;11.61;10.77;11.87;11.83;11.98;9.3;8.26;8.33;9.32;8.66;8.67;9.79;10.18;11.49;9.23;9.34;10.02;10.24;9.39;9.62;10.33;11.72;9.2;9.65;10.98;11.94;11.12;10.88;13.58;15.26;10.53;9.65;9.56;11.23;9.81;10.26;10.01;10.06;8.55;9.99;9.95;11.34;10.41;14.27;15.49;15.23;22.67;10.64;11.61;11.72;14.52;10.18;9.08;8.94;10.36;10.31;10.94;10.43;12.81;11.98;12.74;12.48;12.51;12.4;13.03;13.87;11.39;10.77;9.49;11.13;18.47;17.6;17.14;16.24;19.71;21.22;21.9;23.66;24.37;23.84;24.49;24.91;15.99;14.89;15.44;16.81;15.95;18.07;19.34;14.26;15.85;16.93;15.32;16.54;17.23;18.85;20.49;17.96;19.04;20.55;21.97 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;B;A;.;B;A;.;B;A;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A 8;9;5;8;12;10;15;7;8;12;8;9;9;9;7;13;8;12;13;9;9;8;10;8;8;6;8;8;7;6;8;10;6;9;12;10;9;9;10;9;12;9;5;13;8;13 7;8;4;7;11;9;14;6;7;11;7;8;8;8;6;12;7;11;12;8;8;7;9;7;7;5;7;7;6;5;7;9;5;8;11;9;8;8;9;8;11;8;4;12;7;12 7;8;4;7;11;9;14;6;7;11;7;8;8;8;6;12;7;11;12;8;8;7;9;7;7;5;7;7;6;5;7;9;5;8;11;9;8;8;9;8;11;8;4;12;7;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4EQ9_A:THR.14-.;4EQ9_A:ASN.15-.;4EQ9_A:GLY.16-.;4EQ9_A:PRO.18-.;4EQ9_A:PHE.21-.;4EQ9_A:GLU.33-.;4EQ9_A:TRP.56-.;4EQ9_A:SER.57-.;4EQ9_A:VAL.59-.;4EQ9_A:PHE.60-.;4EQ9_A:VAL.72-.;4EQ9_A:ASN.73-.;4EQ9_A:ASN.74-.;4EQ9_A:LEU.75-.;4EQ9_A:SER.76-.;4EQ9_A:TYR.77-.;4EQ9_A:THR.78-.;4EQ9_A:ARG.81-.;4EQ9_A:TYR.87-.;4EQ9_A:ASN.94-.;4EQ9_A:ASN.96-.;4EQ9_A:THR.118-.;4EQ9_A:GLU.119-.;4EQ9_A:VAL.120-.;4EQ9_A:VAL.121-.;4EQ9_A:ALA.123-.;4EQ9_A:THR.124-.;4EQ9_A:THR.125-.;4EQ9_A:SER.126-.;4EQ9_A:ALA.127-.;4EQ9_A:THR.147-.;4EQ9_A:LYS.148-.;4EQ9_A:ALA.149-.;4EQ9_A:ASP.150-.;4EQ9_A:PHE.151-.;4EQ9_A:GLN.152-.;4EQ9_A:ILE.154-.;4EQ9_A:MET.155-.;4EQ9_A:LYS.166-.;4EQ9_A:ILE.167-.;4EQ9_A:PHE.168-.;4EQ9_A:ASP.169-.;4EQ9_A:GLY.172-.;4EQ9_A:TYR.197-.;4EQ9_A:VAL.198-.;4EQ9_A:TYR.199-. 0.0 0.0 7.0 0.0 0.0 False True B . 2.0 20.0 20.0 0.0 False 11.32;11.69;11.14;12.8;12.01;10.58;11.18;9.83;10.7;9.31;10.48;11.86;13.3;12.42;13.95;9.99;10.98;10.59;12.42;10.69 11.320000648498535;11.690000534057617;11.140000343322754;12.800000190734863;12.010000228881836;10.579999923706055;11.180000305175781;9.829999923706055;10.699999809265137;9.3100004196167;10.479999542236328;11.860000610351562;13.300000190734863;12.420000076293945;13.949999809265137;9.989999771118164;10.979999542236328;10.59000015258789;12.420000076293945;10.690000534057617 12.494999885559082;12.399999618530273;12.825000286102295;13.969999313354492;12.360000610351562;11.855000495910645;12.03000020980835;11.734999656677246;11.809999942779541;11.729999542236328;11.680000305175781;11.369999885559082;11.474999904632568;11.789999961853027;11.729999542236328;11.180000305175781;10.989999771118164;10.899999618530273;10.59000015258789;11.0 False 20.0 20.0 0.0 0.3526120185852051 0.3636767864227295 1.4 0.1899 0.1677 4.02 0.42 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.82 3.33 2455.0 1.4734643126932665 22.723490530779863 20.68000030517578 1.4 1.4 2.2 4EQ9 True 0.0222 False False 4EQ9_GSH_B 4eq9 2012-04-18 monomeric X-RAY DIFFRACTION TRANSPORT PROTEIN 7.5 1.4 4eq9__1__1.A__1.B 4eq9 1 artifact 27 10 1.A A 1 246 CATH__3.40.190.10,Pfam__PF00497,UniProt__Q8DRG2 1.A A 1 246 CATH__3.40.190.10,Pfam__PF00497,UniProt__Q8DRG2 1.B A 2 4eq9__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 35.018899999999995;30.70535;63.19315 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 27 10 1.A_76_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_125_type:hydrogen_bonds__donortype:O3__acceptortype:N3__protisdon:True__sidechain:True;1.A_125_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:True;1.A_151_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_166_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_166_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_121_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_81_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 246 CATH__3.40.190.10,Pfam__PF00497,UniProt__Q8DRG2 1.A A 1 246 CATH__3.40.190.10,Pfam__PF00497,UniProt__Q8DRG2 1.C A 3 1.A_151_144;1.A_76_69;1.A_125_118;1.A_121_114;1.A_74_67;1.A_81_74;1.A_166_159 1.A_15_8;1.A_17_10;1.A_18_11;1.A_56_49;1.A_73_66;1.A_74_67;1.A_75_68;1.A_76_69;1.A_77_70;1.A_81_74;1.A_119_112;1.A_120_113;1.A_121_114;1.A_122_115;1.A_123_116;1.A_124_117;1.A_125_118;1.A_126_119;1.A_149_142;1.A_150_143;1.A_151_144;1.A_152_145;1.A_154_147;1.A_166_159;1.A_167_160;1.A_168_161;1.A_169_162 15.0 1.76 18.0 1.24 23.0 ['O12,C1', 'OE1,CD1', 'O2,C2'] ['7199', '10000', '10000'] ['1.30', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['-2.09', '3.06', '5.77'] ['1.23', '1.29', '1.34'] ['O12,C1,CA1', 'CA2,C2,N3', 'O31,C3,CA3'] ['639', '366', '303'] ['113.38', '116.54', '122.68'] ['3.41', '2.02', '4.04'] ['0.15', '0.04', '0.21'] ['2.22', '2.07', '-2.11'] ['120.94', '120.72', '114.14'] Fail GSH -2082228 0 5F06__C__GSH 0.956 0.092 16.24 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.072;0.085;0.16;0.103;0.079;0.094;0.084;0.106;0.093;0.088;0.131;0.076;0.101;0.087;0.096;0.09;0.091;0.074;0.077;0.073;0.077;0.086;0.117;0.082;0.083;0.089;0.093;0.124;0.072;0.101;0.078;0.078;0.071;0.108;0.123;0.159;0.084;0.106;0.075;0.089;0.081;0.081;0.082;0.088;0.087;0.077;0.113 -0.537;-0.346;1.016;-0.109;-0.519;0.043;-0.421;-0.049;-0.338;-0.541;0.601;-0.466;-0.153;-0.86;-0.211;-0.409;-0.327;-0.502;-0.8;-0.89;-0.53;-0.326;0.276;-0.838;-0.468;-0.659;-0.183;0.274;-0.979;-0.145;-0.608;-0.489;-0.827;0.067;0.242;0.424;-0.399;0.071;-0.64;-0.39;-0.852;-0.604;-0.486;-0.381;-0.69;-0.53;nan 0.978;0.97;0.862;0.919;0.96;0.936;0.973;0.971;0.966;0.951;0.942;0.979;0.959;0.945;0.972;0.975;0.971;0.977;0.971;0.975;0.979;0.981;0.953;0.973;0.977;0.963;0.972;0.962;0.973;0.957;0.982;0.968;0.972;0.933;0.946;0.895;0.968;0.936;0.953;0.955;0.959;0.971;0.951;0.958;0.971;0.962;0.937 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;. 5;6;9;7;8;7;8;8;8;9;12;5;11;10;12;9;12;5;10;9;8;6;12;10;7;12;6;9;10;7;9;6;8;12;9;12;8;13;13;9;10;8;7;11;12;8;5 4;5;8;6;7;6;7;7;7;8;11;4;10;9;11;8;11;4;9;8;7;5;11;9;6;11;5;8;9;6;8;5;7;11;8;11;7;12;12;8;9;7;6;10;11;7;5 4;5;8;6;7;6;7;7;7;8;11;4;10;9;11;8;11;4;9;8;7;5;11;9;6;11;5;8;9;6;8;5;7;11;8;11;7;12;12;8;9;7;6;10;11;7;5 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F06_A:GLY.6-.;5F06_A:ALA.7-.;5F06_A:MET.9-.;5F06_A:SER.10-.;5F06_A:THR.11-.;5F06_A:CYS.12-.;5F06_A:THR.13-.;5F06_A:VAL.16-.;5F06_A:VAL.32-.;5F06_A:LEU.34-.;5F06_A:PHE.35-.;5F06_A:GLY.37-.;5F06_A:HIS.39-.;5F06_A:LYS.40-.;5F06_A:PHE.44-.;5F06_A:ASN.48-.;5F06_A:PHE.50-.;5F06_A:GLY.51-.;5F06_A:GLN.52-.;5F06_A:ILE.53-.;5F06_A:PRO.54-.;5F06_A:ALA.55-.;5F06_A:PHE.64-.;5F06_A:GLU.65-.;5F06_A:SER.66-.;5F06_A:ARG.67-.;5F06_A:ALA.68-.;5F06_A:ILE.69-.;5F06_A:GLU.103-.;5F06_A:SER.104-.;5F06_A:ASN.108-.;5F06_A:ALA.112-.;5F06_A:VAL.115-.;5F06_A:PHE.116-.;5F06_A:LEU.123-.;5F06_A:ARG.124-.;5F06_A:PRO.171-.;5F06_A:TYR.172-.;5F06_A:TYR.175-.;5F06_A:MET.211-.;5F06_B:GLU.101-.;5F06_B:VAL.102-.;5F06_B:SER.104-.;5F06_B:HIS.105-.;5F06_B:ARG.106-.;5F06_B:PRO.109-.;5F06_D:SO4..-. 0.0 0.0 3.0 0.0 0.0 False False C . 2.0 20.0 20.0 0.0 False 11.55;12.66;12.14;12.03;11.37;12.66;13.84;14.1;13.9;12.79;15.37;15.97;13.95;18.08;20.44;18.68;22.78;23.74;24.91;23.88 11.550000190734863;12.660000801086426;12.140000343322754;12.029999732971191;11.369999885559082;12.660000801086426;13.84000015258789;14.100000381469727;13.899999618530273;12.789999961853027;15.369999885559082;15.969999313354492;13.949999809265137;18.079999923706055;20.440000534057617;18.68000030517578;22.780000686645508;23.740001678466797;24.90999984741211;23.8799991607666 11.890000343322754;12.0600004196167;11.919999599456787;11.84000015258789;11.84000015258789;12.90999984741211;12.789999961853027;13.820000648498535;14.710000038146973;13.820000648498535;15.720000267028809;15.720000267028809;13.74000072479248;15.670000076293945;15.289999961853027;17.600000381469727;15.97499942779541;16.18000030517578;16.309999465942383;16.71500015258789 False 20.0 20.0 0.0 0.3490619659423828 0.8631162643432617 1.8 0.21 0.18 0.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.28 0.47 7725.0 0.7643655837708967 20.220972164206017 17.079999923706055 1.8 1.73 ? 5F06 True 0.03 False True 5F06_GSH_C 5f06 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.8 5f06__1__1.A_1.B__1.C_1.D 5f06 1 artifact 36 27 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.C;1.D A;A 2;3 5f06__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 -2.2908999999999997;18.8749;-16.6855 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 10 24 24 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_53_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_15_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrophobic_contacts;1.A_124_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_124_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_124_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_106_type:water_bridges__donortype:Ng+__acceptortype:O2__protisdon:True;1.B_106_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.D;1.F A;A 3;4 1.A_124_123;1.A_65_64;1.A_15_14;1.A_67_66;1.A_39_38;1.A_53_52;1.A_66_65;1.A_40_39;1.A_52_51;1.B_106_105 1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_15_14;1.A_34_33;1.A_39_38;1.A_40_39;1.A_48_47;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_69_68;1.A_108_107;1.A_124_123;1.A_172_171;1.B_101_100;1.B_105_104;1.B_106_105 15.0 2.14 12.0 1.35 15.0 ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.53', '4.98'] ['1.43', '1.44'] ['CG1,CB1,CA1', 'CA2,CB2,SG2'] ['29', '34'] ['113.84', '114.19'] ['2.33', '1.12'] ['0.91', '0.25'] ['-2.15', '-2.54'] ['108.83', '111.34'] ['HSG', 'SG2'] ['0.87', '2.44'] ['0.49', '1.12'] ['2', '0'] Pass GSH -2082230 2 5F06__E__GSH 0.957 0.125 19.78 1.0 20.0 1.0 B 301.0 E 2.0 . True 0.089;0.073;0.101;0.094;0.085;0.085;0.089;0.089;0.134;0.107;0.09;0.152;0.099;0.082;0.121;0.141;0.182;0.079;0.11;0.101;0.093;0.078;0.096;0.08;0.07;0.093;0.063;0.077;0.082;0.083;0.08;0.068;0.073;0.069;0.074;0.072;0.082;0.082;0.071;0.077;0.108;0.189;0.081;0.088;0.111 -0.739;-0.782;-0.145;-0.275;-0.721;-0.38;-0.234;-0.265;0.501;-0.038;-0.303;1.5;-0.127;-0.582;0.284;0.644;1.784;-0.412;0.005;-0.656;-0.281;-0.608;-0.211;-0.395;-0.908;-0.434;-0.792;-0.509;-0.536;-0.823;-0.522;-0.985;-0.591;-0.982;-0.616;-0.979;-0.486;-0.541;-0.631;-0.693;0.067;0.889;-0.455;-0.342;0.186 0.962;0.978;0.957;0.97;0.939;0.97;0.959;0.967;0.891;0.94;0.943;0.927;0.962;0.983;0.944;0.938;0.847;0.949;0.93;0.949;0.938;0.962;0.942;0.926;0.962;0.97;0.976;0.977;0.962;0.964;0.969;0.97;0.977;0.973;0.967;0.973;0.951;0.976;0.975;0.962;0.932;0.838;0.962;0.956;0.938 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;. 10;8;7;11;12;8;5;6;9;7;8;7;8;8;8;9;12;5;11;10;12;9;12;5;10;9;8;6;12;10;7;12;6;9;8;10;7;9;6;8;12;12;8;13;13 9;7;6;10;11;7;4;5;8;6;7;6;7;7;7;8;11;4;10;9;11;8;11;4;9;8;7;5;11;9;6;11;5;8;7;9;6;8;5;7;11;11;7;12;12 9;7;6;10;11;7;4;5;8;6;7;6;7;7;7;8;11;4;10;9;11;8;11;4;9;8;7;5;11;9;6;11;5;8;7;9;6;8;5;7;11;11;7;12;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F06_A:GLU.101-.;5F06_A:VAL.102-.;5F06_A:SER.104-.;5F06_A:HIS.105-.;5F06_A:ARG.106-.;5F06_A:PRO.109-.;5F06_B:GLY.6-.;5F06_B:ALA.7-.;5F06_B:MET.9-.;5F06_B:SER.10-.;5F06_B:THR.11-.;5F06_B:CYS.12-.;5F06_B:THR.13-.;5F06_B:VAL.16-.;5F06_B:VAL.32-.;5F06_B:LEU.34-.;5F06_B:PHE.35-.;5F06_B:GLY.37-.;5F06_B:HIS.39-.;5F06_B:LYS.40-.;5F06_B:PHE.44-.;5F06_B:ASN.48-.;5F06_B:PHE.50-.;5F06_B:GLY.51-.;5F06_B:GLN.52-.;5F06_B:ILE.53-.;5F06_B:PRO.54-.;5F06_B:ALA.55-.;5F06_B:PHE.64-.;5F06_B:GLU.65-.;5F06_B:SER.66-.;5F06_B:ARG.67-.;5F06_B:ALA.68-.;5F06_B:ILE.69-.;5F06_B:THR.70-.;5F06_B:GLU.103-.;5F06_B:SER.104-.;5F06_B:ASN.108-.;5F06_B:ALA.112-.;5F06_B:VAL.115-.;5F06_B:PHE.116-.;5F06_B:ARG.124-.;5F06_B:PRO.171-.;5F06_B:TYR.172-.;5F06_B:TYR.175-. 0.0 0.0 3.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 13.52;14.09;13.07;13.37;12.92;17.37;17.37;18.71;19.46;17.44;18.9;19.72;18.99;18.35;23.42;22.53;26.57;29.72;30.62;29.55 13.520000457763672;14.09000015258789;13.069999694824219;13.369999885559082;12.920000076293945;17.369998931884766;17.369998931884766;18.71000099182129;19.459999084472656;17.440000534057617;18.899999618530273;19.720001220703125;18.989999771118164;18.349998474121094;23.420000076293945;22.530000686645508;26.56999969482422;29.720001220703125;30.6200008392334;29.549999237060547 13.894999980926514;14.020000457763672;13.969999313354492;13.90999984741211;13.87000036239624;14.75;15.40999984741211;17.364998817443848;17.44999885559082;17.630001068115234;18.85999870300293;19.1850004196167;18.78499984741211;18.44499969482422;17.440000534057617;20.524999618530273;20.690000534057617;22.049999237060547;22.299999237060547;22.299999237060547 False 20.0 20.0 0.0 0.3135023117065429 0.8631162643432617 1.8 0.21 0.18 0.86 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.28 0.47 7725.0 0.7643655837708967 20.220972164206017 17.079999923706055 1.8 1.73 ? 5F06 True 0.03 False True 5F06_GSH_E 5f06 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.8 5f06__1__1.A_1.B__1.E 5f06 1 artifact 25 17 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.E B 2 5f06__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -5.6154;-6.499549999999999;-19.280800000000003 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 17 1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_52_type:hydrophobic_contacts;1.B_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_67_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_39_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_106_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.A;1.B A;B 1;1 216;216 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__U5GTL0 1.G B 4 1.A_106_105;1.B_67_66;1.B_52_51;1.B_66_65;1.B_53_52;1.B_40_39;1.B_39_38;1.B_65_64 1.A_101_100;1.A_105_104;1.A_106_105;1.B_10_9;1.B_11_10;1.B_12_11;1.B_13_12;1.B_15_14;1.B_34_33;1.B_39_38;1.B_40_39;1.B_48_47;1.B_51_50;1.B_52_51;1.B_53_52;1.B_54_53;1.B_64_63;1.B_65_64;1.B_66_65;1.B_67_66;1.B_68_67;1.B_69_68;1.B_108_107;1.B_116_115;1.B_172_171 15.0 2.13 12.0 1.62 15.0 ['C2,CA2,CB2,SG2'] ['116'] ['77.51'] ['40.15'] ['4.60'] ['3.45'] ['160.61'] ['CD1,N2', 'C2,N3'] ['1901', '1637'] ['1.34', '1.33'] ['0.02', '0.02'] ['0.00', '0.00'] ['4.51', '4.83'] ['1.43', '1.44'] ['CG1,CB1,CA1', 'CB2,CA2,N2', 'CA2,CB2,SG2', 'CA3,N3,C2'] ['29', '34', '34', '302'] ['113.84', '111.28', '114.19', '122.34'] ['2.33', '1.43', '1.12', '1.44'] ['1.47', '0.88', '0.77', '0.00'] ['-2.39', '-2.29', '-3.45', '-2.03'] ['108.27', '108.02', '110.32', '119.42'] ['SG2'] ['2.55'] ['0.55'] ['1'] Pass GSH -2082243 15 5F07__B__GSH 0.973 0.104 13.76 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.088;0.068;0.074;0.117;0.097;0.081;0.103;0.104;0.111;0.115;0.11;0.142;0.108;0.211;0.103;0.171;0.115;0.152;0.105;0.078;0.082;0.08;0.098;0.082;0.105;0.095;0.089;0.132;0.125;0.13;0.125;0.131;0.138;0.147;0.107;0.152;0.158;0.223;0.135;0.106;0.096;0.083 0.228;-0.285;-0.269;0.931;0.36;0.224;0.371;-0.018;0.071;0.871;0.721;0.787;0.575;2.004;0.455;0.822;0.175;0.533;0.752;-0.473;0.022;-0.032;-0.123;-0.12;0.415;0.27;0.244;0.218;0.743;0.4;1.047;1.348;0.311;1.586;0.28;2.244;2.435;4.259;0.944;0.437;0.336;0.074 0.959;0.978;0.966;0.966;0.973;0.981;0.977;0.972;0.979;0.986;0.924;0.93;0.937;0.913;0.926;0.896;0.959;0.951;0.958;0.973;0.974;0.97;0.977;0.979;0.976;0.974;0.986;0.989;0.991;0.977;0.994;0.984;0.988;0.972;0.981;0.896;0.9;0.868;0.987;0.972;0.991;0.967 1.0;1.0;1.0;1.0;1.0;0.977;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.23;18.54;16.61;15.6;15.02;17.02;18.86;18.28;19.26;17.9;17.6;24.09;15.87;22.25;18.02;18.02;22.63;21.93;23.11;21.48;28.91;17.22;15.32;14.27;20.14;20.66;18.38;18.38;16.26;17.19;22.74;17.38;19.72;18.84;14.39;20.62;23.66;23.66;22.61;22.61;17.27;17.27;18.91;22.86;19.5;19.59;30.13;45.09;53.13;22.69;27.43;36.16;54.11;54.11;54.11;63.76;63.76;63.76;17.1;13.79;11.95;15.96;14.76;20.51;16.55;17.72;17.72;17.72;12.34;12.33;10.42;12.09;11.79;13.35;14.81;14.8;14.15;14.15;11.31;12.48;10.62;12.48;12.08;16.89;14.92;14.97;14.49;14.49;20.27;20.27;17.9;17.9;11.32;12.16;11.15;12.85;11.57;14.87;17.79;16.58;21.83;13.59;14.59;13.89;13.89;17.84;17.84;26.2;26.2;12.46;11.51;9.25;9.86;14.02;12.28;11.48;12.2;9.91;12.01;13.57;14.95;13.82;16.82;16.82;14.73;14.73;13.78;13.78;14.64;14.42;14.42;16.28;16.28;11.07;9.33;11.46;12.46;12.61;13.68;13.18;13.29;11.2;15.13;16.42;16.42;16.42;15.82;15.82;15.82;17.33;18.09;20.26;21.34;15.67;21.72;17.52;20.79;21.7;18.8;26.06;26.06;26.06;21.03;21.03;21.03;25.91;25.39;22.66;20.8;27.73;37.69;30.0;53.58;31.09;30.47;33.28;33.28;23.3;20.52;23.96;23.85;19.79;18.03;20.81;19.41;27.97;24.62;23.75;23.75;21.64;24.97;24.97;24.97;23.29;23.29;23.29;29.05;27.88;34.26;37.61;39.14;38.73;38.39;51.66;34.86;33.46;46.97;46.97;27.38;23.59;18.07;22.52;32.86;28.3;28.3;22.05;19.39;28.42;26.95;23.93;26.14;34.58;34.49;43.54;26.46;23.27;28.71;28.71;31.37;31.37;22.78;22.06;20.58;19.39;17.2;17.67;19.96;19.73;20.26;27.33;26.47;20.65;20.65;21.2;21.2;24.31;24.31;22.06;21.91;26.2;32.32;25.26;22.49;26.28;21.01;19.08;26.47;26.29;30.31;30.31;26.99;26.99;31.54;31.54;25.22;25.22;22.89;22.89;22.89;25.52;20.04;20.57;16.34;21.74;15.79;21.02;18.42;20.55;17.8;21.29;30.63;24.05;26.09;26.09;25.22;22.11;24.66;21.36;25.55;14.7;13.62;14.13;13.22;15.04;12.29;14.44;16.08;13.22;17.64;16.34;18.05;18.05;14.75;14.75;15.86;15.86;14.05;13.81;12.96;15.63;13.14;14.45;17.06;12.63;12.53;15.87;14.26;16.86;16.57;15.76;15.76;20.47;15.16;15.04;19.04;17.11;15.1;14.02;15.08;15.41;18.12;16.82;16.82;14.71;13.1;10.7;12.79;14.43;15.57;15.86;16.42;23.86;17.65;15.72;17.31;17.31;18.69;18.69;28.64;28.64;13.62;12.67;12.76;10.52;13.27;16.92;12.81;16.35;15.2;15.92;20.31;20.31;20.31;15.37;15.37;15.37;12.19;12.1;13.0;13.03;13.67;11.93;13.36;14.52;16.4;16.4;14.31;14.31;16.03;16.03;13.31;10.6;13.59;13.71;16.24;14.34;17.5;15.97;12.72;19.49;17.2;17.2;17.2;21.0;21.0;21.0;10.52;9.72;9.89;9.4;9.17;11.23;12.59;11.02;12.13;11.17;11.44;12.63;11.67;11.01;11.01;15.1;13.22;14.56;13.41;13.73;10.04;11.5;8.87;9.64;9.75;10.17;10.29;11.02;9.64;12.05;13.81;11.7;11.7;12.2;12.2;9.24;9.4;9.54;9.58;8.89;10.47;11.08;11.28;10.67;10.67;12.56;8.08;9.78;11.77;12.43;8.18;9.65;9.15;9.71;8.6;10.65;9.86;9.69;11.74;9.82;9.82;11.58;11.58;10.98;10.98;11.65;12.78;12.78;11.84;11.84;9.7;8.74;9.98;10.77;10.08;11.64;10.48;12.1;12.1;12.1;10.35;11.65;10.57;11.23;10.34;9.69;11.03;12.85;12.42;13.98;12.41;11.62;11.62;13.23;13.23;13.23;15.42;15.42;15.42;7.69;7.91;7.4;8.75;6.56;8.98;9.52;8.22;10.09;9.23;9.5;7.88;7.88;10.77;10.77;8.73;9.51;7.58;9.87;8.69;10.48;11.41;10.43;10.43;10.43;10.42;8.61;9.3;11.42;8.38;10.95;12.83;11.07;12.51;10.33;10.06;10.06;13.29;13.29;17.68;17.31;17.61;20.38;23.89;27.04;36.92;24.44;32.86;36.02;35.92;21.22;20.77;28.67;28.67;44.3;29.33;39.43;43.22;43.11;19.41;20.38;24.87;22.24;31.77;38.31;39.95;30.16;33.04;47.47;40.65;23.29;24.45;38.12;38.12;47.94;36.19;39.65;56.96;48.78;27.44;33.78;43.45;34.27;37.49;34.89;41.91;42.25;32.93;40.53;44.99;41.87;41.87;50.29;50.29;50.29;50.7;50.7;50.7;9.21;9.19;7.95;8.6;8.26;9.46;11.05;11.03;9.91;9.91;11.36;9.02;9.45;10.98;12.16;11.18;17.27;10.72;11.34;13.42;13.42;20.72;20.72;12.86;12.86;9.81;11.55;14.6;11.31;11.15;11.77;13.86;13.38;13.38;13.38;11.8;14.36;12.05;13.48;13.01;17.5;17.26;14.6;26.91;16.57;22.56;22.06;14.15;17.23;15.62;15.62;20.72;17.52;32.29;19.88;26.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;8;6;7;8;10;12;8;8;9;9;9;5;10;10;10;12;10;12;5;10;8;8;8;12;10;7;12;6;9;10;6;9;12;12;9;7;8;6;13 12;4;7;7;5;6;7;9;11;7;7;8;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;9;5;8;11;11;8;6;7;5;12 12;4;7;7;5;6;7;9;11;7;7;8;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;9;5;8;11;11;8;6;7;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F07_A:TYR.5-.;5F07_A:GLY.6-.;5F07_A:PRO.7-.;5F07_A:VAL.9-.;5F07_A:ALA.10-.;5F07_A:CYS.12-.;5F07_A:PRO.13-.;5F07_A:GLN.14-.;5F07_A:ARG.15-.;5F07_A:VAL.16-.;5F07_A:VAL.32-.;5F07_A:ASP.33-.;5F07_A:LEU.34-.;5F07_A:ASP.35-.;5F07_A:GLY.37-.;5F07_A:GLU.38-.;5F07_A:GLN.39-.;5F07_A:LYS.40-.;5F07_A:PHE.44-.;5F07_A:GLN.48-.;5F07_A:PHE.50-.;5F07_A:GLY.51-.;5F07_A:GLN.52-.;5F07_A:VAL.53-.;5F07_A:PRO.54-.;5F07_A:VAL.55-.;5F07_A:PHE.64-.;5F07_A:GLU.65-.;5F07_A:SER.66-.;5F07_A:ARG.67-.;5F07_A:ALA.68-.;5F07_A:ILE.69-.;5F07_A:GLU.102-.;5F07_A:ALA.103-.;5F07_A:ASN.107-.;5F07_A:PHE.111-.;5F07_A:PHE.115-.;5F07_A:ILE.119-.;5F07_A:SER.167-.;5F07_A:PRO.170-.;5F07_A:ALA.171-.;5F07_A:TYR.174-. 1.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.55;7.82;12.01;10.4;11.93;9.11;10.75;10.74;14.33;11.88;13.59;15.16;14.98;15.55;13.59;17.03;17.92;18.76;20.43;19.64 9.550000190734863;7.820000171661377;12.010000228881836;10.399999618530273;11.929999351501465;9.110000610351562;10.75;10.739999771118164;14.329999923706055;11.880000114440918;13.59000015258789;15.160000801086426;14.979999542236328;15.550000190734863;13.59000015258789;17.030000686645508;17.920000076293945;18.760000228881836;20.43000030517578;19.64000129699707 11.880000114440918;12.5600004196167;12.309999942779541;12.519999980926514;12.100000381469727;13.320000171661377;14.3100004196167;15.029999732971191;15.369999885559082;15.480000019073486;17.11500072479248;17.799999237060547;17.720001220703125;16.484999656677246;15.920000076293945;19.64000129699707;20.799999237060547;20.90999984741211;21.27999973297119;20.109999656677246 False 20.0 20.0 0.0 0.2648613452911377 0.2766580581665039 1.5 0.19 0.16 1.68 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.6 9.91 3827.0 0.919957954466698 22.886432109373605 18.309999465942383 1.5 1.5 3.5 5F07 True 0.03 False True 5F07_GSH_B 5f07 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 5f07__1__1.A__1.B 5f07 1 artifact 26 17 1.A A 1 213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.B A 2 5f07__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -13.384899999999998;6.2691;12.1558 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 26 17 1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_39_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 1.A A 1 213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.C;2.C A;A 3;3 1.A_65_64;1.A_15_14;1.A_67_66;1.A_39_38;1.A_53_52;1.A_66_65;1.A_40_39;1.A_52_51 1.A_7_6;1.A_10_9;1.A_11_10;1.A_12_11;1.A_13_12;1.A_15_14;1.A_34_33;1.A_37_36;1.A_39_38;1.A_40_39;1.A_48_47;1.A_50_49;1.A_51_50;1.A_52_51;1.A_53_52;1.A_54_53;1.A_64_63;1.A_65_64;1.A_66_65;1.A_67_66;1.A_69_68;1.A_111_110;1.A_119_118;2.A_100_99;2.A_104_103;2.A_105_104 14.0 0.48 12.0 1.21 15.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.31'] ['3.38'] ['118.00'] Pass GSH -2082244 16 5F07__B__GSH 0.973 0.104 13.76 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.088;0.068;0.074;0.117;0.097;0.081;0.103;0.104;0.111;0.115;0.11;0.142;0.108;0.211;0.103;0.171;0.115;0.152;0.105;0.078;0.082;0.08;0.098;0.082;0.105;0.095;0.089;0.132;0.125;0.13;0.125;0.131;0.138;0.147;0.107;0.152;0.158;0.223;0.135;0.106;0.096;0.083 0.228;-0.285;-0.269;0.931;0.36;0.224;0.371;-0.018;0.071;0.871;0.721;0.787;0.575;2.004;0.455;0.822;0.175;0.533;0.752;-0.473;0.022;-0.032;-0.123;-0.12;0.415;0.27;0.244;0.218;0.743;0.4;1.047;1.348;0.311;1.586;0.28;2.244;2.435;4.259;0.944;0.437;0.336;0.074 0.959;0.978;0.966;0.966;0.973;0.981;0.977;0.972;0.979;0.986;0.924;0.93;0.937;0.913;0.926;0.896;0.959;0.951;0.958;0.973;0.974;0.97;0.977;0.979;0.976;0.974;0.986;0.989;0.991;0.977;0.994;0.984;0.988;0.972;0.981;0.896;0.9;0.868;0.987;0.972;0.991;0.967 1.0;1.0;1.0;1.0;1.0;0.977;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 13.23;18.54;16.61;15.6;15.02;17.02;18.86;18.28;19.26;17.9;17.6;24.09;15.87;22.25;18.02;18.02;22.63;21.93;23.11;21.48;28.91;17.22;15.32;14.27;20.14;20.66;18.38;18.38;16.26;17.19;22.74;17.38;19.72;18.84;14.39;20.62;23.66;23.66;22.61;22.61;17.27;17.27;18.91;22.86;19.5;19.59;30.13;45.09;53.13;22.69;27.43;36.16;54.11;54.11;54.11;63.76;63.76;63.76;17.1;13.79;11.95;15.96;14.76;20.51;16.55;17.72;17.72;17.72;12.34;12.33;10.42;12.09;11.79;13.35;14.81;14.8;14.15;14.15;11.31;12.48;10.62;12.48;12.08;16.89;14.92;14.97;14.49;14.49;20.27;20.27;17.9;17.9;11.32;12.16;11.15;12.85;11.57;14.87;17.79;16.58;21.83;13.59;14.59;13.89;13.89;17.84;17.84;26.2;26.2;12.46;11.51;9.25;9.86;14.02;12.28;11.48;12.2;9.91;12.01;13.57;14.95;13.82;16.82;16.82;14.73;14.73;13.78;13.78;14.64;14.42;14.42;16.28;16.28;11.07;9.33;11.46;12.46;12.61;13.68;13.18;13.29;11.2;15.13;16.42;16.42;16.42;15.82;15.82;15.82;17.33;18.09;20.26;21.34;15.67;21.72;17.52;20.79;21.7;18.8;26.06;26.06;26.06;21.03;21.03;21.03;25.91;25.39;22.66;20.8;27.73;37.69;30.0;53.58;31.09;30.47;33.28;33.28;23.3;20.52;23.96;23.85;19.79;18.03;20.81;19.41;27.97;24.62;23.75;23.75;21.64;24.97;24.97;24.97;23.29;23.29;23.29;29.05;27.88;34.26;37.61;39.14;38.73;38.39;51.66;34.86;33.46;46.97;46.97;27.38;23.59;18.07;22.52;32.86;28.3;28.3;22.05;19.39;28.42;26.95;23.93;26.14;34.58;34.49;43.54;26.46;23.27;28.71;28.71;31.37;31.37;22.78;22.06;20.58;19.39;17.2;17.67;19.96;19.73;20.26;27.33;26.47;20.65;20.65;21.2;21.2;24.31;24.31;22.06;21.91;26.2;32.32;25.26;22.49;26.28;21.01;19.08;26.47;26.29;30.31;30.31;26.99;26.99;31.54;31.54;25.22;25.22;22.89;22.89;22.89;25.52;20.04;20.57;16.34;21.74;15.79;21.02;18.42;20.55;17.8;21.29;30.63;24.05;26.09;26.09;25.22;22.11;24.66;21.36;25.55;14.7;13.62;14.13;13.22;15.04;12.29;14.44;16.08;13.22;17.64;16.34;18.05;18.05;14.75;14.75;15.86;15.86;14.05;13.81;12.96;15.63;13.14;14.45;17.06;12.63;12.53;15.87;14.26;16.86;16.57;15.76;15.76;20.47;15.16;15.04;19.04;17.11;15.1;14.02;15.08;15.41;18.12;16.82;16.82;14.71;13.1;10.7;12.79;14.43;15.57;15.86;16.42;23.86;17.65;15.72;17.31;17.31;18.69;18.69;28.64;28.64;13.62;12.67;12.76;10.52;13.27;16.92;12.81;16.35;15.2;15.92;20.31;20.31;20.31;15.37;15.37;15.37;12.19;12.1;13.0;13.03;13.67;11.93;13.36;14.52;16.4;16.4;14.31;14.31;16.03;16.03;13.31;10.6;13.59;13.71;16.24;14.34;17.5;15.97;12.72;19.49;17.2;17.2;17.2;21.0;21.0;21.0;10.52;9.72;9.89;9.4;9.17;11.23;12.59;11.02;12.13;11.17;11.44;12.63;11.67;11.01;11.01;15.1;13.22;14.56;13.41;13.73;10.04;11.5;8.87;9.64;9.75;10.17;10.29;11.02;9.64;12.05;13.81;11.7;11.7;12.2;12.2;9.24;9.4;9.54;9.58;8.89;10.47;11.08;11.28;10.67;10.67;12.56;8.08;9.78;11.77;12.43;8.18;9.65;9.15;9.71;8.6;10.65;9.86;9.69;11.74;9.82;9.82;11.58;11.58;10.98;10.98;11.65;12.78;12.78;11.84;11.84;9.7;8.74;9.98;10.77;10.08;11.64;10.48;12.1;12.1;12.1;10.35;11.65;10.57;11.23;10.34;9.69;11.03;12.85;12.42;13.98;12.41;11.62;11.62;13.23;13.23;13.23;15.42;15.42;15.42;7.69;7.91;7.4;8.75;6.56;8.98;9.52;8.22;10.09;9.23;9.5;7.88;7.88;10.77;10.77;8.73;9.51;7.58;9.87;8.69;10.48;11.41;10.43;10.43;10.43;10.42;8.61;9.3;11.42;8.38;10.95;12.83;11.07;12.51;10.33;10.06;10.06;13.29;13.29;17.68;17.31;17.61;20.38;23.89;27.04;36.92;24.44;32.86;36.02;35.92;21.22;20.77;28.67;28.67;44.3;29.33;39.43;43.22;43.11;19.41;20.38;24.87;22.24;31.77;38.31;39.95;30.16;33.04;47.47;40.65;23.29;24.45;38.12;38.12;47.94;36.19;39.65;56.96;48.78;27.44;33.78;43.45;34.27;37.49;34.89;41.91;42.25;32.93;40.53;44.99;41.87;41.87;50.29;50.29;50.29;50.7;50.7;50.7;9.21;9.19;7.95;8.6;8.26;9.46;11.05;11.03;9.91;9.91;11.36;9.02;9.45;10.98;12.16;11.18;17.27;10.72;11.34;13.42;13.42;20.72;20.72;12.86;12.86;9.81;11.55;14.6;11.31;11.15;11.77;13.86;13.38;13.38;13.38;11.8;14.36;12.05;13.48;13.01;17.5;17.26;14.6;26.91;16.57;22.56;22.06;14.15;17.23;15.62;15.62;20.72;17.52;32.29;19.88;26.48 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;8;8;6;7;8;10;12;8;8;9;9;9;5;10;10;10;12;10;12;5;10;8;8;8;12;10;7;12;6;9;10;6;9;12;12;9;7;8;6;13 12;4;7;7;5;6;7;9;11;7;7;8;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;9;5;8;11;11;8;6;7;5;12 12;4;7;7;5;6;7;9;11;7;7;8;8;8;4;9;9;9;11;9;11;4;9;7;7;7;11;9;6;11;5;8;9;5;8;11;11;8;6;7;5;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5F07_A:TYR.5-.;5F07_A:GLY.6-.;5F07_A:PRO.7-.;5F07_A:VAL.9-.;5F07_A:ALA.10-.;5F07_A:CYS.12-.;5F07_A:PRO.13-.;5F07_A:GLN.14-.;5F07_A:ARG.15-.;5F07_A:VAL.16-.;5F07_A:VAL.32-.;5F07_A:ASP.33-.;5F07_A:LEU.34-.;5F07_A:ASP.35-.;5F07_A:GLY.37-.;5F07_A:GLU.38-.;5F07_A:GLN.39-.;5F07_A:LYS.40-.;5F07_A:PHE.44-.;5F07_A:GLN.48-.;5F07_A:PHE.50-.;5F07_A:GLY.51-.;5F07_A:GLN.52-.;5F07_A:VAL.53-.;5F07_A:PRO.54-.;5F07_A:VAL.55-.;5F07_A:PHE.64-.;5F07_A:GLU.65-.;5F07_A:SER.66-.;5F07_A:ARG.67-.;5F07_A:ALA.68-.;5F07_A:ILE.69-.;5F07_A:GLU.102-.;5F07_A:ALA.103-.;5F07_A:ASN.107-.;5F07_A:PHE.111-.;5F07_A:PHE.115-.;5F07_A:ILE.119-.;5F07_A:SER.167-.;5F07_A:PRO.170-.;5F07_A:ALA.171-.;5F07_A:TYR.174-. 1.0 0.0 1.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 9.55;7.82;12.01;10.4;11.93;9.11;10.75;10.74;14.33;11.88;13.59;15.16;14.98;15.55;13.59;17.03;17.92;18.76;20.43;19.64 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True 5F07_GSH_B 5f07 2015-11-27 dimeric X-RAY DIFFRACTION TRANSFERASE 6.5 1.5 5f07__1__2.A__2.B 5f07 1 artifact 26 17 2.A A 1 213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 2.B A 2 5f07__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -14.038100000000004;6.2691;35.5532 [S]C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])[S] 306.07598123200046 -1.938399999999998 5.0 7.0 0.0 20.0 False False True True 8 26 17 2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_53_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_65_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_65_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_66_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;2.A_66_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_67_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;2.A_67_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;2.A_39_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_52_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_40_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_15_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True 2.A A 1 213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.A;2.A A;A 1;1 213;213 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF02798,Pfam__PF00043,UniProt__B9MWW0 1.C;2.C A;A 3;3 2.A_52_51;2.A_15_14;2.A_67_66;2.A_39_38;2.A_40_39;2.A_53_52;2.A_65_64;2.A_66_65 1.A_100_99;1.A_104_103;1.A_105_104;2.A_7_6;2.A_10_9;2.A_11_10;2.A_12_11;2.A_13_12;2.A_15_14;2.A_34_33;2.A_37_36;2.A_39_38;2.A_40_39;2.A_48_47;2.A_50_49;2.A_51_50;2.A_52_51;2.A_53_52;2.A_54_53;2.A_64_63;2.A_65_64;2.A_66_65;2.A_67_66;2.A_69_68;2.A_111_110;2.A_119_118 14.0 0.48 12.0 1.21 15.0 ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['1.31'] ['3.38'] ['118.00'] Pass GSH -2086030 579 4ACS__E__GSH 0.93 0.116 11.03 1.0 20.0 1.0 A 230.0 E 2.0 . 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4ACS_A:HIS.8-.;4ACS_A:TYR.9-.;4ACS_A:SER.10-.;4ACS_A:ILE.12-.;4ACS_A:ARG.13-.;4ACS_A:GLY.14-.;4ACS_A:ARG.15-.;4ACS_A:MET.16-.;4ACS_A:ILE.19-.;4ACS_A:ILE.35-.;4ACS_A:LEU.41-.;4ACS_A:ASP.42-.;4ACS_A:ARG.45-.;4ACS_A:LEU.50-.;4ACS_A:PHE.52-.;4ACS_A:GLN.53-.;4ACS_A:GLN.54-.;4ACS_A:VAL.55-.;4ACS_A:PRO.56-.;4ACS_A:MET.57-.;4ACS_A:VAL.66-.;4ACS_A:GLN.67-.;4ACS_A:THR.68-.;4ACS_A:ARG.69-.;4ACS_A:ALA.70-.;4ACS_A:ILE.71-.;4ACS_A:LEU.72-.;4ACS_A:GLU.104-.;4ACS_A:PHE.111-.;4ACS_A:SER.216-.;4ACS_A:ILE.219-.;4ACS_A:PHE.220-.;4ACS_A:ARG.221-.;4ACS_A:HIS.222-.;4ACS_B:ARG.69-.;4ACS_B:GLU.97-.;4ACS_B:GLY.98-.;4ACS_B:ALA.100-.;4ACS_B:ASP.101-.;4ACS_B:LEU.102-.;4ACS_B:MET.105-.;4ACS_B:LYS.127-.;4ACS_B:ARG.131-.;4ACS_B:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 9.41;9.48;9.53;8.83;9.86;10.01;10.63;11.33;11.79;11.75;12.29;11.78;12.2;13.25;15.33;11.24;10.57;10.52;10.7;10.04 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4ACS_GSH_E 4acs 2011-12-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.1 4acs__1__1.A_1.B__1.E 4acs 1 artifact 19 11 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.E A 2 4acs__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 14.437449999999998;10.910950000000001;2.82625 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 1.A_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.A_67_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.I A 3 1.B_127_123;1.B_131_127;1.A_67_63;1.A_55_51;1.A_68_64;1.A_45_41;1.A_54_50 1.A_9_5;1.A_14_10;1.A_15_11;1.A_41_37;1.A_45_41;1.A_52_48;1.A_53_49;1.A_54_50;1.A_55_51;1.A_56_52;1.A_66_62;1.A_67_63;1.A_68_64;1.A_69_65;1.A_220_216;1.B_97_93;1.B_101_97;1.B_127_123;1.B_131_127 15.0 0.73 18.0 1.19 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '47', '367'] ['59.91', '60.25', '65.30', '67.30', '58.93', '60.21'] ['20.22', '19.24', '29.84', '29.94', '50.12', '23.49'] ['6.07', '2.73', '2.46', '0.63', '11.31', '5.52'] ['1.82', '0.30', '1.59', '1.37', '0.00', '0.27'] ['-69.36', '113.24', '159.93', '-17.47', '-36.71', '-141.39'] ['O32,C3'] ['9831'] ['1.30'] ['0.03'] ['0.00'] ['-2.00'] ['1.24'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '639', '34', '303'] ['110.30', '122.14', '113.38', '114.19', '112.74'] ['2.38', '3.53', '3.41', '1.12', '3.47'] ['0.20', '0.05', '0.00', '0.05', '0.02'] ['2.12', '-2.03', '2.80', '2.17', '2.06'] ['115.34', '114.98', '122.92', '116.64', '119.90'] ['HB22', 'HB13'] ['2.52', '2.32'] ['0.45', '0.44'] ['105', '106'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2086031 580 4ACS__F__GSH 0.921 0.136 14.19 1.0 20.0 1.0 B 230.0 F 2.0 . 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False 4ACS_GSH_F 4acs 2011-12-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.1 4acs__1__1.A_1.B__1.F 4acs 1 artifact 18 14 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.F B 2 4acs__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 16.6432;-9.317300000000001;11.41715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 9 18 14 1.B_54_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:True;1.B_55_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.B_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_45_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.B_69_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_97_type:water_bridges__donortype:O3__acceptortype:N3__protisdon:True;1.A_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.A;1.B A;B 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.J;1.I B;A 3;3 1.B_67_63;1.B_55_51;1.B_54_50;1.B_69_65;1.B_45_41;1.B_68_64;1.A_97_93;1.A_127_123;1.A_131_127 1.A_97_93;1.A_101_97;1.A_127_123;1.A_131_127;1.B_9_5;1.B_15_11;1.B_41_37;1.B_45_41;1.B_52_48;1.B_53_49;1.B_54_50;1.B_55_51;1.B_56_52;1.B_66_62;1.B_67_63;1.B_68_64;1.B_69_65;1.B_220_216 15.0 0.73 18.0 2.06 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '42', '47', '367'] ['66.46', '71.33', '63.42', '59.84', '65.84', '66.14', '60.84'] ['14.06', '12.82', '29.78', '29.69', '27.87', '50.12', '25.40'] ['17.69', '3.00', '0.55', '0.37', '8.85', '18.53', '3.39'] ['0.00', '0.30', '2.05', '2.28', '2.38', '0.00', '0.54'] ['-80.98', '95.92', '158.02', '-25.08', '-149.34', '-29.50', '-143.53'] ['CB1,CA1,C1', 'O11,C1,CA1', 'O12,C1,CA1', 'CG1,CD1,N2', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['93', '639', '639', '471', '34', '85', '34', '303'] ['110.30', '122.14', '113.38', '115.83', '111.28', '109.76', '114.19', '112.74'] ['2.38', '3.53', '3.41', '1.73', '1.43', '2.06', '1.12', '3.47'] ['2.08', '0.02', '0.08', '0.41', '4.37', '1.57', '0.87', '0.17'] ['3.23', '-2.79', '3.40', '-2.91', '-4.74', '2.85', '-3.53', '2.11'] ['117.98', '112.30', '124.97', '110.79', '104.52', '115.64', '110.22', '120.08'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2086032 581 4ACS__G__GSH 0.928 0.142 15.21 1.0 20.0 1.0 C 230.0 G 2.0 . True 0.114;0.156;0.168;0.118;0.128;0.139;0.135;0.129;0.194;0.11;0.103;0.172;0.193;0.155;0.18;0.133;0.129;0.161;0.135;0.178;0.139;0.134;0.127;0.129;0.109;0.134;0.164;0.151;0.166;0.189;0.142;0.192;0.31;0.411;0.13;0.178;0.13;0.115;0.218;0.116;0.134;0.192;0.168;0.152;0.137 -0.078;0.579;0.818;-0.434;0.214;-0.124;0.229;0.018;1.35;-0.373;-0.449;0.363;1.3;0.717;0.547;-0.15;0.107;0.75;0.229;0.998;0.308;-0.135;0.139;-0.272;-0.132;0.121;0.716;-0.071;0.944;1.144;0.285;1.481;2.402;4.806;-0.257;1.018;-0.356;-0.005;1.894;-0.251;0.111;1.275;0.084;0.068;0.408 0.915;0.893;0.899;0.948;0.945;0.901;0.94;0.91;0.842;0.924;0.912;0.897;0.831;0.876;0.834;0.89;0.909;0.911;0.918;0.906;0.896;0.925;0.921;0.92;0.946;0.917;0.901;0.848;0.903;0.795;0.868;0.742;0.677;0.648;0.914;0.928;0.916;0.958;0.896;0.919;0.932;0.947;0.875;0.827;0.892 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 15.35;15.18;15.42;15.97;14.44;13.87;13.95;13.56;13.39;13.41;13.41;13.07;15.32;14.82;13.94;13.84;15.27;14.95;12.1;11.38;10.96;11.53;11.57;11.21;11.75;11.46;10.25;9.74;9.25;8.77;9.76;10.07;9.85;9.99;9.92;9.97;9.81;9.01;9.22;9.23;9.38;9.45;9.57;9.42;9.86;10.11;10.37;11.14;11.5;11.69;11.87;11.88;9.19;9.12;8.69;9.23;9.26;9.28;9.51;9.51;8.07;8.0;8.57;8.11;8.03;7.93;8.13;7.7;20.51;21.17;21.53;22.74;20.04;19.56;19.8;17.52;24.16;24.41;24.26;25.88;24.41;24.08;23.6;23.34;24.39;23.84;23.47;24.33;23.97;24.39;25.13;23.37;22.82;24.69;26.81;28.79;23.84;24.07;24.56;25.42;25.28;26.28;26.45;21.37;19.78;19.68;19.65;18.49;17.97;17.74;16.86;19.26;18.99;18.62;18.69;18.94;19.11;19.08;18.43;18.96;18.78;18.93;18.43;17.69;17.06;16.02;18.87;18.6;18.74;18.33;18.14;15.62;14.54;13.96;14.25;14.04;13.84;13.48;13.22;13.26;13.48;13.49;13.6;12.95;13.28;13.38;13.57;13.63;14.21;14.45;13.98;14.42;14.14;13.7;14.8;15.15;15.06;15.24;16.32;16.66;19.73;17.87;14.24;13.79;12.55;12.52;13.94;14.17;13.85;13.72;12.81;12.4;12.24;12.78;12.37;12.11;12.03;11.78;11.16;10.66;10.64;11.07;10.97;10.89;11.14;10.88;10.77;10.71;10.47;9.91;11.31;12.15;11.26;10.06;9.71;9.85;10.07;9.52;8.95;9.0;8.56;8.52;8.28;8.05;9.93;10.08;10.33;10.66;9.82;10.38;11.17;11.05;11.12;11.35;11.08;11.43;11.01;11.43;11.74;12.0;12.77;11.22;11.26;11.27;11.26;13.7;14.25;13.92;14.55;14.38;15.49;16.22;17.08;16.28;14.87;16.44;18.22;18.29;16.02;15.57;15.48;16.01;15.79;16.06;15.45;31.02;31.01;31.01;31.29;30.47;28.69;27.85;26.79;26.83;24.91;24.59;24.1;24.26;22.46;28.2;30.61;34.49;34.91;29.94;29.19;28.95;29.38;27.94;27.8;27.2;36.6;41.4;45.11;42.36;41.92;43.55;44.15;45.12;46.78;46.24;47.12;51.41;54.34;56.18;58.97;55.49;56.47;56.68;55.64;54.53;53.82;7.83;7.91;7.77;8.16;7.84;7.77;8.03;8.1;8.19;8.22;8.08;12.04;11.98;11.58;11.15;11.69;12.15;12.1;13.25;9.95;10.34;10.05;10.03;10.65;11.01;11.68;12.7;11.76;10.21;10.55;10.66;10.69;11.99;12.49;12.89;13.63;12.63;12.58;12.53;12.35;12.2;12.13;11.87;11.63;11.91;12.49;12.7;12.89;13.68;12.31;12.36;12.03;12.01;15.03;16.07;16.54;16.94;16.14;17.01;16.86;17.57;25.68;24.64;24.26;25.11;24.98;24.45;24.85;25.42;25.22;26.95;25.62;24.59;26.07;26.05;25.64;25.53;25.77;26.0;27.13;26.14;23.54;21.22;20.53;20.15;21.6;20.97;21.1;20.68;21.16;20.07;20.11;19.34 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;7;9;12;5;12;9;9;9;9;9;12;9;12;10;10;8;8;9;9;8;10;8;12;6;9;9;10;12;7;9;12;12;11;12;9;10;5;6;9;9;9;10;12;13 12;6;8;11;4;11;8;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;11;6;8;11;11;10;11;8;9;4;5;8;8;8;9;11;12 12;6;8;11;4;11;8;8;8;8;8;11;8;11;9;9;7;7;8;8;7;9;7;11;5;8;8;9;11;6;8;11;11;10;11;8;9;4;5;8;8;8;9;11;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4ACS_C:TYR.9-.;4ACS_C:SER.10-.;4ACS_C:ILE.12-.;4ACS_C:ARG.13-.;4ACS_C:GLY.14-.;4ACS_C:ARG.15-.;4ACS_C:MET.16-.;4ACS_C:ILE.19-.;4ACS_C:ILE.35-.;4ACS_C:LEU.41-.;4ACS_C:ASP.42-.;4ACS_C:ARG.45-.;4ACS_C:LEU.50-.;4ACS_C:PHE.52-.;4ACS_C:GLN.53-.;4ACS_C:GLN.54-.;4ACS_C:VAL.55-.;4ACS_C:PRO.56-.;4ACS_C:MET.57-.;4ACS_C:LEU.65-.;4ACS_C:VAL.66-.;4ACS_C:GLN.67-.;4ACS_C:THR.68-.;4ACS_C:ARG.69-.;4ACS_C:ALA.70-.;4ACS_C:ILE.71-.;4ACS_C:LEU.72-.;4ACS_C:GLU.104-.;4ACS_C:PHE.111-.;4ACS_C:SER.216-.;4ACS_C:ILE.219-.;4ACS_C:PHE.220-.;4ACS_C:ARG.221-.;4ACS_C:HIS.222-.;4ACS_D:ARG.69-.;4ACS_D:MET.94-.;4ACS_D:GLU.97-.;4ACS_D:GLY.98-.;4ACS_D:ALA.100-.;4ACS_D:ASP.101-.;4ACS_D:LEU.102-.;4ACS_D:MET.105-.;4ACS_D:LYS.127-.;4ACS_D:ARG.131-.;4ACS_D:TYR.132-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 13.3;14.09;13.62;14.1;13.43;14.4;15.77;15.99;15.2;15.61;15.73;15.66;15.69;16.64;16.49;15.79;15.83;15.93;15.9;15.09 13.300000190734863;14.09000015258789;13.620000839233398;14.100000381469727;13.429999351501465;14.399999618530273;15.769999504089355;15.989999771118164;15.199999809265137;15.610000610351562;15.729999542236328;15.660000801086426;15.690000534057617;16.64000129699707;16.489999771118164;15.789999961853027;15.829999923706055;15.929999351501465;15.899999618530273;15.09000015258789 11.869999885559082;12.15000057220459;11.880000114440918;11.289999961853027;12.239999771118164;13.479999542236328;13.479999542236328;13.960000038146973;14.065000057220459;14.12000036239624;14.815000057220459;16.255000114440918;16.489999771118164;14.444999694824219;13.869999885559082;22.329999923706055;24.40999984741211;23.34000015258789;23.835000038146973;18.869998931884766 False 20.0 20.0 0.0 0.3523406982421875 1.416486740112305 2.1 0.3211 0.2612 11.19 1.27 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.39 2.06 7665.0 2.106131307771057 16.154925065871087 14.539999961853027 2.1 2.1 2.60 4ACS True 0.0599 False False 4ACS_GSH_G 4acs 2011-12-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.1 4acs__2__1.C_1.D__1.G 4acs 2 artifact 21 11 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.G C 2 4acs__2__1.G 1 G GSH SMALLMOLECULE cofactor 11 12.034600000000001;-10.331199999999999;-54.15785000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 21 11 1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:True;1.C_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_54_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_69_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.K C 3 1.D_127_123;1.D_131_127;1.C_67_63;1.C_55_51;1.C_68_64;1.C_45_41;1.C_54_50;1.C_69_65 1.C_9_5;1.C_14_10;1.C_15_11;1.C_41_37;1.C_45_41;1.C_52_48;1.C_53_49;1.C_54_50;1.C_55_51;1.C_56_52;1.C_66_62;1.C_67_63;1.C_68_64;1.C_69_65;1.C_220_216;1.C_221_217;1.C_222_218;1.D_97_93;1.D_101_97;1.D_127_123;1.D_131_127 15.0 0.81 18.0 1.69 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1'] ['55', '677', '439', '439', '367'] ['59.02', '60.49', '73.94', '74.06', '59.79'] ['21.25', '19.03', '30.10', '30.08', '22.23'] ['4.49', '2.36', '0.51', '2.80', '6.94'] ['1.82', '0.30', '0.91', '0.91', '0.27'] ['-67.78', '112.87', '168.70', '-10.65', '-139.97'] ['O12,C1,CA1', 'O12,C1,O11', 'O2,C2,N3', 'CA2,CB2,SG2'] ['639', '7200', '1637', '34'] ['113.38', '124.09', '122.99', '114.19'] ['3.41', '2.27', '2.15', '1.12'] ['0.26', '0.00', '0.12', '2.66'] ['3.09', '-2.53', '-2.45', '4.58'] ['123.92', '118.35', '117.72', '119.34'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2086033 582 4ACS__H__GSH 0.849 0.165 20.82 1.0 20.0 1.0 D 230.0 H 2.0 . True 0.129;0.123;0.115;0.135;0.117;0.124;0.129;0.121;0.146;0.183;0.167;0.235;0.144;0.155;0.215;0.134;0.154;0.084;0.124;0.156;0.159;0.183;0.171;0.12;0.164;0.115;0.131;0.158;0.131;0.16;0.122;0.114;0.13;0.171;0.112;0.098;0.161;0.22;0.123;0.176;0.231 -0.272;-0.451;-0.005;0.351;-0.236;-0.091;0.119;-0.478;-0.218;0.526;1.042;1.858;0.556;0.562;1.781;0.315;0.097;-0.706;-0.084;0.572;0.615;0.526;0.857;-0.006;0.31;-0.417;0.147;0.697;0.156;0.732;-0.313;-0.102;-0.257;1.02;-0.33;-0.615;0.065;2.06;0.015;0.982;2.287 0.92;0.919;0.95;0.93;0.919;0.931;0.937;0.919;0.904;0.863;0.91;0.841;0.919;0.908;0.808;0.952;0.906;0.97;0.941;0.872;0.864;0.735;0.87;0.918;0.888;0.921;0.884;0.844;0.918;0.872;0.938;0.947;0.914;0.896;0.953;0.951;0.884;0.691;0.869;0.871;0.729 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 12;10;5;6;9;9;9;10;10;12;13;11;13;7;9;5;12;9;9;9;9;12;9;12;10;10;8;8;9;8;10;8;12;6;9;9;10;12;7;9;12 11;9;4;5;8;8;8;9;9;11;12;10;12;6;8;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;11;6;8;11 11;9;4;5;8;8;8;9;9;11;12;10;12;6;8;4;11;8;8;8;8;11;8;11;9;9;7;7;8;7;9;7;11;5;8;8;9;11;6;8;11 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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4ACS_C:ARG.69-.;4ACS_C:GLU.97-.;4ACS_C:GLY.98-.;4ACS_C:ALA.100-.;4ACS_C:ASP.101-.;4ACS_C:LEU.102-.;4ACS_C:MET.105-.;4ACS_C:GLU.126-.;4ACS_C:LYS.127-.;4ACS_C:ARG.131-.;4ACS_C:TYR.132-.;4ACS_D:HIS.8-.;4ACS_D:TYR.9-.;4ACS_D:SER.10-.;4ACS_D:ILE.12-.;4ACS_D:GLY.14-.;4ACS_D:ARG.15-.;4ACS_D:MET.16-.;4ACS_D:ILE.19-.;4ACS_D:ILE.35-.;4ACS_D:LEU.41-.;4ACS_D:ARG.45-.;4ACS_D:LEU.50-.;4ACS_D:PHE.52-.;4ACS_D:GLN.53-.;4ACS_D:GLN.54-.;4ACS_D:VAL.55-.;4ACS_D:PRO.56-.;4ACS_D:MET.57-.;4ACS_D:VAL.66-.;4ACS_D:GLN.67-.;4ACS_D:THR.68-.;4ACS_D:ARG.69-.;4ACS_D:ALA.70-.;4ACS_D:ILE.71-.;4ACS_D:LEU.72-.;4ACS_D:GLU.104-.;4ACS_D:PHE.111-.;4ACS_D:SER.216-.;4ACS_D:ILE.219-.;4ACS_D:PHE.220-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 16.95;18.27;18.08;17.18;18.44;18.59;19.78;21.01;20.17;21.36;23.24;23.6;21.96;23.52;22.57;23.12;22.82;22.44;21.84;21.42 16.94999885559082;18.270000457763672;18.079999923706055;17.18000030517578;18.440000534057617;18.59000015258789;19.780000686645508;21.010000228881836;20.170000076293945;21.35999870300293;23.240001678466797;23.600000381469727;21.959999084472656;23.520000457763672;22.56999969482422;23.1200008392334;22.81999969482422;22.440000534057617;21.84000015258789;21.420000076293945 10.100000381469727;10.899999618530273;10.710000038146973;9.929999351501465;10.929999351501465;12.360000610351562;12.670000076293945;13.210000038146973;13.249999523162842;13.50499963760376;17.90999984741211;18.270000457763672;18.15000057220459;18.020000457763672;16.94999885559082;19.959999084472656;20.170000076293945;19.940000534057617;19.77500057220459;19.52500057220459 False 20.0 20.0 0.0 0.2891602516174316 1.416486740112305 2.1 0.3211 0.2612 11.19 1.27 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 80.39 2.06 7665.0 2.106131307771057 16.154925065871087 14.539999961853027 2.1 2.1 2.60 4ACS True 0.0599 False False 4ACS_GSH_H 4acs 2011-12-19 dimeric X-RAY DIFFRACTION TRANSFERASE 7.8 2.1 4acs__2__1.C_1.D__1.H 4acs 2 artifact 18 16 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.H D 2 4acs__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 8.807799999999999;9.8126;-46.08605 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 18 16 1.D_67_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.D_67_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_55_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_55_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.D_68_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_68_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.D_45_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_54_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_97_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.C_127_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.C_127_type:water_bridges__donortype:O.co2__acceptortype:N3__protisdon:False;1.C_127_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_131_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_131_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.C;1.D C;D 1;1 222;222 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF00043,Pfam__PF02798,UniProt__P09210 1.L;1.K D;C 3;3 1.D_67_63;1.D_55_51;1.D_54_50;1.D_45_41;1.D_68_64;1.C_97_93;1.C_127_123;1.C_131_127 1.C_97_93;1.C_101_97;1.C_127_123;1.C_131_127;1.D_9_5;1.D_15_11;1.D_41_37;1.D_45_41;1.D_52_48;1.D_53_49;1.D_54_50;1.D_55_51;1.D_56_52;1.D_66_62;1.D_67_63;1.D_68_64;1.D_69_65;1.D_220_216 15.0 0.78 18.0 1.05 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2'] ['55', '677', '439', '439', '47', '367', '117'] ['58.76', '59.59', '70.73', '71.77', '54.42', '54.01', '22.46'] ['21.56', '19.85', '30.03', '30.06', '50.12', '8.49', '18.57'] ['4.02', '3.77', '1.19', '0.50', '6.80', '5.58', '1.56'] ['1.82', '0.30', '0.91', '0.91', '2.13', '0.82', '3.42'] ['-67.31', '114.28', '165.46', '-12.95', '-41.22', '-120.44', '-44.94'] ['CB1,CA1,C1', 'O12,C1,CA1'] ['93', '639'] ['110.30', '113.38'] ['2.38', '3.41'] ['0.18', '0.11'] ['2.28', '2.63'] ['115.72', '122.33'] ['C3'] ['2.30'] ['0.45'] ['120'] yes ['CA1'] ['WRONG HAND'] Fail GSH -2087540 84 5TL9__C__GSH 0.988 0.066 9.79 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.104;0.056;0.063;0.068;0.062;0.09;0.072;0.053;0.06;0.064;0.073;0.074;0.071;0.064;0.061;0.077;0.056;0.058;0.043;0.063;0.057;0.068 -0.03;-0.739;-0.604;-0.126;-0.369;-0.083;-0.213;-0.641;-0.761;-0.265;-0.411;-0.13;-0.003;-0.318;-0.636;-0.334;-0.471;-0.623;-0.828;-0.281;-0.453;-0.463 0.927;0.987;0.985;0.988;0.979;0.949;0.98;0.991;0.985;0.985;0.981;0.978;0.972;0.965;0.982;0.981;0.981;0.979;0.989;0.983;0.977;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.65;10.77;9.18;9.7;12.06;13.81;20.08;23.56;21.06;9.55;10.04;8.97;9.64;9.76;10.62;11.25;10.99;10.87;11.19;12.54;8.05;8.32;8.07;8.47;9.43;9.41;9.57;9.75;10.02;11.48;11.59;8.21;8.38;8.01;8.48;9.27;8.1;8.07;8.12;8.96;9.03;8.55;9.58;9.55;10.43;10.48;7.98;8.44;7.93;8.0;8.67;9.62;11.83;10.68;9.49;10.84;11.81;7.95;7.65;7.06;8.12;8.24;8.01;8.89;9.32;8.06;7.7;7.46;7.71;8.9;8.82;8.79;9.85;7.79;8.17;7.64;9.09;8.65;8.91;9.28;10.08;11.19;7.75;8.92;8.07;8.57;8.44;8.88;9.88;9.54;9.37;9.14;9.53;9.31;9.81;9.41;8.44;8.73;9.22;9.17;9.89;9.37;8.61;10.26;9.21;8.93;9.56;9.34;8.95;8.47;9.96;9.86;9.99;11.07;10.65;9.34;9.95;9.34;10.12;8.68;8.84;9.49;13.15;12.46;11.59;12.9;14.38;15.2;14.46;11.21;11.82;10.35;11.38;12.54;13.91;13.53;17.12;10.73;10.14;9.93;10.72;10.28;10.06;9.68;9.52;9.41;10.98;10.8;10.0;10.52;10.22;11.25;11.78;12.54;10.99;11.08;10.29;11.68;13.07;15.15;15.36;10.77;10.89;10.05;10.77;12.04;12.67;14.29;9.44;9.92;9.14;9.92;9.63;9.19;10.33;8.87;10.66;10.19;9.78;11.65;10.43;10.9;11.2;11.76;11.32;11.95;13.58;9.33;9.8;10.5;11.47;10.42;11.0;11.31;12.33;17.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5TL9_A:GLU.68-.;5TL9_A:ARG.69-.;5TL9_A:ARG.72-.;5TL9_A:ALA.73-.;5TL9_A:HIS.74-.;5TL9_A:ARG.75-.;5TL9_A:ASN.76-.;5TL9_A:ASP.77-.;5TL9_A:GLU.79-.;5TL9_A:THR.80-.;5TL9_A:ARG.112-.;5TL9_A:HIS.115-.;5TL9_A:TYR.119-.;5TL9_A:PRO.126-.;5TL9_A:ILE.127-.;5TL9_A:ARG.128-.;5TL9_A:SER.129-.;5TL9_A:VAL.130-.;5TL9_A:THR.131-.;5TL9_A:TYR.132-.;5TL9_A:THR.133-.;5TL9_A:GLN.136-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 9.9;9.61;10.54;12.04;10.64;10.62;10.83;9.17;9.74;9.08;8.91;7.95;9.0;10.66;10.33;8.64;9.65;9.04;9.4;10.07 9.899999618530273;9.610000610351562;10.539999961853027;12.039999961853027;10.640000343322754;10.620000839233398;10.829999923706055;9.170000076293945;9.739999771118164;9.079999923706055;8.90999984741211;7.950000286102295;9.0;10.660000801086426;10.329999923706055;8.640000343322754;9.65000057220459;9.039999961853027;9.399999618530273;10.069999694824219 9.489999771118164;9.620000839233398;9.59000015258789;9.680000305175781;9.620000839233398;9.759999752044678;9.779999732971191;9.739999771118164;9.449999809265137;9.920000076293945;9.920000076293945;9.759999752044678;9.860000610351562;10.065000057220459;10.069999694824219;9.680000305175781;9.610000610351562;9.40999984741211;9.34000015258789;9.429999351501465 False 20.0 20.0 0.0 0.1392467021942138 0.9201624393463136 1.2 0.17 0.15 1.07 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.73 6.12 1524.0 0.8099357067001204 19.257817970538323 13.160000801086426 1.2 1.2 ? 5TL9 True 0.02 0.0 1.0 5TL9_GSH_C 5tl9 2016-10-10 trimeric X-RAY DIFFRACTION Membrane Protein, Transferase 1.2 5tl9__1__1.A_3.A__1.B_1.F_3.C 5tl9 1 holo 54 27 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;1.F;3.C A;A;A 2;6;3 5tl9__1__3.C 3 C GSH SMALLMOLECULE cofactor 11 3.6163499999999993;-11.401499999999999;30.185699999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 3.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;1.A_36_type:hydrophobic_contacts;1.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.B;3.I A;A 2;8 1.A_36_29;1.A_40_33;1.A_74_67;3.A_75_68;3.A_76_69;3.A_119_112;3.A_79_72;3.A_128_121 1.A_32_25;1.A_33_26;1.A_34_27;1.A_36_29;1.A_37_30;1.A_40_33;1.A_47_40;1.A_48_41;1.A_51_44;1.A_67_60;1.A_71_64;1.A_74_67;3.A_72_65;3.A_73_66;3.A_75_68;3.A_76_69;3.A_79_72;3.A_80_73;3.A_115_108;3.A_119_112;3.A_128_121;3.A_129_122;3.A_132_125;3.A_133_126 15.0 0.43 12.0 1.02 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.37'] ['51.60'] ['1.45'] ['3.27'] ['45.27'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.49'] ['-2.32'] ['111.58'] Some GSH -2087541 85 5TL9__C__GSH 0.988 0.066 9.79 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.104;0.056;0.063;0.068;0.062;0.09;0.072;0.053;0.06;0.064;0.073;0.074;0.071;0.064;0.061;0.077;0.056;0.058;0.043;0.063;0.057;0.068 -0.03;-0.739;-0.604;-0.126;-0.369;-0.083;-0.213;-0.641;-0.761;-0.265;-0.411;-0.13;-0.003;-0.318;-0.636;-0.334;-0.471;-0.623;-0.828;-0.281;-0.453;-0.463 0.927;0.987;0.985;0.988;0.979;0.949;0.98;0.991;0.985;0.985;0.981;0.978;0.972;0.965;0.982;0.981;0.981;0.979;0.989;0.983;0.977;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.65;10.77;9.18;9.7;12.06;13.81;20.08;23.56;21.06;9.55;10.04;8.97;9.64;9.76;10.62;11.25;10.99;10.87;11.19;12.54;8.05;8.32;8.07;8.47;9.43;9.41;9.57;9.75;10.02;11.48;11.59;8.21;8.38;8.01;8.48;9.27;8.1;8.07;8.12;8.96;9.03;8.55;9.58;9.55;10.43;10.48;7.98;8.44;7.93;8.0;8.67;9.62;11.83;10.68;9.49;10.84;11.81;7.95;7.65;7.06;8.12;8.24;8.01;8.89;9.32;8.06;7.7;7.46;7.71;8.9;8.82;8.79;9.85;7.79;8.17;7.64;9.09;8.65;8.91;9.28;10.08;11.19;7.75;8.92;8.07;8.57;8.44;8.88;9.88;9.54;9.37;9.14;9.53;9.31;9.81;9.41;8.44;8.73;9.22;9.17;9.89;9.37;8.61;10.26;9.21;8.93;9.56;9.34;8.95;8.47;9.96;9.86;9.99;11.07;10.65;9.34;9.95;9.34;10.12;8.68;8.84;9.49;13.15;12.46;11.59;12.9;14.38;15.2;14.46;11.21;11.82;10.35;11.38;12.54;13.91;13.53;17.12;10.73;10.14;9.93;10.72;10.28;10.06;9.68;9.52;9.41;10.98;10.8;10.0;10.52;10.22;11.25;11.78;12.54;10.99;11.08;10.29;11.68;13.07;15.15;15.36;10.77;10.89;10.05;10.77;12.04;12.67;14.29;9.44;9.92;9.14;9.92;9.63;9.19;10.33;8.87;10.66;10.19;9.78;11.65;10.43;10.9;11.2;11.76;11.32;11.95;13.58;9.33;9.8;10.5;11.47;10.42;11.0;11.31;12.33;17.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5TL9_A:GLU.68-.;5TL9_A:ARG.69-.;5TL9_A:ARG.72-.;5TL9_A:ALA.73-.;5TL9_A:HIS.74-.;5TL9_A:ARG.75-.;5TL9_A:ASN.76-.;5TL9_A:ASP.77-.;5TL9_A:GLU.79-.;5TL9_A:THR.80-.;5TL9_A:ARG.112-.;5TL9_A:HIS.115-.;5TL9_A:TYR.119-.;5TL9_A:PRO.126-.;5TL9_A:ILE.127-.;5TL9_A:ARG.128-.;5TL9_A:SER.129-.;5TL9_A:VAL.130-.;5TL9_A:THR.131-.;5TL9_A:TYR.132-.;5TL9_A:THR.133-.;5TL9_A:GLN.136-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 9.9;9.61;10.54;12.04;10.64;10.62;10.83;9.17;9.74;9.08;8.91;7.95;9.0;10.66;10.33;8.64;9.65;9.04;9.4;10.07 9.899999618530273;9.610000610351562;10.539999961853027;12.039999961853027;10.640000343322754;10.620000839233398;10.829999923706055;9.170000076293945;9.739999771118164;9.079999923706055;8.90999984741211;7.950000286102295;9.0;10.660000801086426;10.329999923706055;8.640000343322754;9.65000057220459;9.039999961853027;9.399999618530273;10.069999694824219 9.489999771118164;9.620000839233398;9.59000015258789;9.680000305175781;9.620000839233398;9.759999752044678;9.779999732971191;9.739999771118164;9.449999809265137;9.920000076293945;9.920000076293945;9.759999752044678;9.860000610351562;10.065000057220459;10.069999694824219;9.680000305175781;9.610000610351562;9.40999984741211;9.34000015258789;9.429999351501465 False 20.0 20.0 0.0 0.1392467021942138 0.9201624393463136 1.2 0.17 0.15 1.07 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.73 6.12 1524.0 0.8099357067001204 19.257817970538323 13.160000801086426 1.2 1.2 ? 5TL9 True 0.02 0.0 1.0 5TL9_GSH_C 5tl9 2016-10-10 trimeric X-RAY DIFFRACTION Membrane Protein, Transferase 1.2 5tl9__1__1.A_2.A__1.C_2.B_2.F 5tl9 1 holo 54 27 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.C;2.B;2.F A;A;A 3;2;6 5tl9__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 8.065750000000001;8.8326;30.185699999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 1.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;2.A_36_type:hydrophobic_contacts;2.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 1.A;2.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.B;1.I A;A 2;8 2.A_36_29;2.A_40_33;2.A_74_67;1.A_119_112;1.A_79_72;1.A_76_69;1.A_75_68;1.A_128_121 1.A_72_65;1.A_73_66;1.A_75_68;1.A_76_69;1.A_79_72;1.A_80_73;1.A_115_108;1.A_119_112;1.A_128_121;1.A_129_122;1.A_132_125;1.A_133_126;2.A_32_25;2.A_33_26;2.A_34_27;2.A_36_29;2.A_37_30;2.A_40_33;2.A_47_40;2.A_48_41;2.A_51_44;2.A_67_60;2.A_71_64;2.A_74_67 15.0 0.43 12.0 1.02 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.37'] ['51.60'] ['1.45'] ['3.27'] ['45.27'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.49'] ['-2.32'] ['111.58'] Some GSH -2087544 88 5TL9__C__GSH 0.988 0.066 9.79 1.0 20.0 1.0 A 202.0 C 3.0 . True 0.104;0.056;0.063;0.068;0.062;0.09;0.072;0.053;0.06;0.064;0.073;0.074;0.071;0.064;0.061;0.077;0.056;0.058;0.043;0.063;0.057;0.068 -0.03;-0.739;-0.604;-0.126;-0.369;-0.083;-0.213;-0.641;-0.761;-0.265;-0.411;-0.13;-0.003;-0.318;-0.636;-0.334;-0.471;-0.623;-0.828;-0.281;-0.453;-0.463 0.927;0.987;0.985;0.988;0.979;0.949;0.98;0.991;0.985;0.985;0.981;0.978;0.972;0.965;0.982;0.981;0.981;0.979;0.989;0.983;0.977;0.981 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 10.65;10.77;9.18;9.7;12.06;13.81;20.08;23.56;21.06;9.55;10.04;8.97;9.64;9.76;10.62;11.25;10.99;10.87;11.19;12.54;8.05;8.32;8.07;8.47;9.43;9.41;9.57;9.75;10.02;11.48;11.59;8.21;8.38;8.01;8.48;9.27;8.1;8.07;8.12;8.96;9.03;8.55;9.58;9.55;10.43;10.48;7.98;8.44;7.93;8.0;8.67;9.62;11.83;10.68;9.49;10.84;11.81;7.95;7.65;7.06;8.12;8.24;8.01;8.89;9.32;8.06;7.7;7.46;7.71;8.9;8.82;8.79;9.85;7.79;8.17;7.64;9.09;8.65;8.91;9.28;10.08;11.19;7.75;8.92;8.07;8.57;8.44;8.88;9.88;9.54;9.37;9.14;9.53;9.31;9.81;9.41;8.44;8.73;9.22;9.17;9.89;9.37;8.61;10.26;9.21;8.93;9.56;9.34;8.95;8.47;9.96;9.86;9.99;11.07;10.65;9.34;9.95;9.34;10.12;8.68;8.84;9.49;13.15;12.46;11.59;12.9;14.38;15.2;14.46;11.21;11.82;10.35;11.38;12.54;13.91;13.53;17.12;10.73;10.14;9.93;10.72;10.28;10.06;9.68;9.52;9.41;10.98;10.8;10.0;10.52;10.22;11.25;11.78;12.54;10.99;11.08;10.29;11.68;13.07;15.15;15.36;10.77;10.89;10.05;10.77;12.04;12.67;14.29;9.44;9.92;9.14;9.92;9.63;9.19;10.33;8.87;10.66;10.19;9.78;11.65;10.43;10.9;11.2;11.76;11.32;11.95;13.58;9.33;9.8;10.5;11.47;10.42;11.0;11.31;12.33;17.15 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;A;B;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 9;11;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 5TL9_A:GLU.68-.;5TL9_A:ARG.69-.;5TL9_A:ARG.72-.;5TL9_A:ALA.73-.;5TL9_A:HIS.74-.;5TL9_A:ARG.75-.;5TL9_A:ASN.76-.;5TL9_A:ASP.77-.;5TL9_A:GLU.79-.;5TL9_A:THR.80-.;5TL9_A:ARG.112-.;5TL9_A:HIS.115-.;5TL9_A:TYR.119-.;5TL9_A:PRO.126-.;5TL9_A:ILE.127-.;5TL9_A:ARG.128-.;5TL9_A:SER.129-.;5TL9_A:VAL.130-.;5TL9_A:THR.131-.;5TL9_A:TYR.132-.;5TL9_A:THR.133-.;5TL9_A:GLN.136-. 0.0 0.0 1.0 0.0 0.0 False False C . 3.0 20.0 20.0 0.0 False 9.9;9.61;10.54;12.04;10.64;10.62;10.83;9.17;9.74;9.08;8.91;7.95;9.0;10.66;10.33;8.64;9.65;9.04;9.4;10.07 9.899999618530273;9.610000610351562;10.539999961853027;12.039999961853027;10.640000343322754;10.620000839233398;10.829999923706055;9.170000076293945;9.739999771118164;9.079999923706055;8.90999984741211;7.950000286102295;9.0;10.660000801086426;10.329999923706055;8.640000343322754;9.65000057220459;9.039999961853027;9.399999618530273;10.069999694824219 9.489999771118164;9.620000839233398;9.59000015258789;9.680000305175781;9.620000839233398;9.759999752044678;9.779999732971191;9.739999771118164;9.449999809265137;9.920000076293945;9.920000076293945;9.759999752044678;9.860000610351562;10.065000057220459;10.069999694824219;9.680000305175781;9.610000610351562;9.40999984741211;9.34000015258789;9.429999351501465 False 20.0 20.0 0.0 0.1392467021942138 0.9201624393463136 1.2 0.17 0.15 1.07 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.73 6.12 1524.0 0.8099357067001204 19.257817970538323 13.160000801086426 1.2 1.2 ? 5TL9 True 0.02 0.0 1.0 5TL9_GSH_C 5tl9 2016-10-10 trimeric X-RAY DIFFRACTION Membrane Protein, Transferase 1.2 5tl9__1__2.A_3.A__2.C_3.B_3.F 5tl9 1 holo 54 27 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.C;3.B;3.F A;A;A 3;2;6 5tl9__1__2.C 2 C GSH SMALLMOLECULE cofactor 11 -11.6821;2.5689;30.185699999999997 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 24 11 2.A_79_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_119_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_75_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_75_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_76_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_128_type:hydrogen_bonds__donortype:Ng+__acceptortype:Nam__protisdon:True__sidechain:True;3.A_36_type:hydrophobic_contacts;3.A_74_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_40_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.A;3.A A;A 1;1 154;154 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__O14684 2.I;3.B A;A 8;2 3.A_40_33;3.A_74_67;3.A_36_29;2.A_119_112;2.A_75_68;2.A_128_121;2.A_79_72;2.A_76_69 2.A_72_65;2.A_73_66;2.A_75_68;2.A_76_69;2.A_79_72;2.A_80_73;2.A_115_108;2.A_119_112;2.A_128_121;2.A_129_122;2.A_132_125;2.A_133_126;3.A_32_25;3.A_33_26;3.A_34_27;3.A_36_29;3.A_37_30;3.A_40_33;3.A_47_40;3.A_48_41;3.A_51_44;3.A_67_60;3.A_71_64;3.A_74_67 15.0 0.43 12.0 1.02 15.0 ['CA1,CB1,CG1,CD1'] ['367'] ['57.37'] ['51.60'] ['1.45'] ['3.27'] ['45.27'] ['CA2,CB2,SG2'] ['34'] ['114.19'] ['1.12'] ['0.49'] ['-2.32'] ['111.58'] Some GSH -2088575 245 4E8H__E__GSH 0.937 0.129 13.31 1.0 20.0 1.0 A 301.0 E 2.0 . True 0.147;0.094;0.077;0.088;0.083;0.103;0.083;0.082;0.093;0.109;0.113;0.229;0.131;0.13;0.101;0.088;0.096;0.077;0.097;0.093;0.089;0.098;0.082;0.086;0.093;0.086;0.098;0.113;0.102;0.144;0.127;0.096;0.109;0.086;0.143;0.118;0.096;0.132;0.085;0.094;0.084;0.104 0.619;-0.696;-0.722;-0.583;-0.616;-0.266;-0.513;-0.634;-0.619;-0.194;-0.309;1.954;0.116;0.138;-0.353;-0.651;-0.699;-0.789;-0.416;-0.719;-0.511;-0.397;-0.737;-0.954;-0.497;-0.907;-0.336;-0.309;-0.61;0.175;-0.03;-0.459;-0.393;-0.619;0.292;-0.175;-0.502;0.282;-0.638;-0.789;-0.981;-0.233 0.92;0.967;0.959;0.985;0.97;0.963;0.975;0.973;0.975;0.94;0.936;0.749;0.962;0.9;0.953;0.967;0.972;0.974;0.976;0.976;0.969;0.972;0.962;0.971;0.975;0.976;0.96;0.949;0.959;0.885;0.955;0.966;0.941;0.969;0.893;0.957;0.965;0.945;0.981;0.961;0.975;0.958 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 8.04;8.59;8.76;8.75;8.69;9.76;10.67;10.72;11.59;11.57;11.96;12.68;9.77;9.99;10.03;10.01;10.04;10.22;9.97;10.02;9.87;9.67;9.34;9.45;9.72;9.97;9.85;8.77;8.14;7.73;7.65;8.19;8.02;7.33;7.08;6.84;6.8;7.05;7.1;7.24;6.64;6.53;6.53;6.53;6.56;6.47;6.58;6.57;6.7;6.29;6.33;6.83;8.51;5.25;5.21;5.25;5.26;5.07;5.42;5.65;6.12;6.16;5.54;5.15;5.32;16.66;17.18;17.83;17.75;17.04;16.87;16.8;21.07;21.9;22.47;22.57;21.87;21.94;21.83;22.14;23.19;23.89;23.8;23.84;24.18;25.62;28.28;28.22;20.99;20.73;20.89;20.77;20.54;19.76;19.22;18.93;18.6;18.7;21.25;21.74;21.72;21.83;21.93;23.01;25.28;25.03;18.04;17.03;16.68;16.59;16.79;15.69;14.62;14.58;14.0;14.08;13.71;13.15;11.43;10.58;10.21;10.08;10.38;9.75;8.9;8.9;9.56;9.64;9.57;9.62;9.72;10.15;10.75;11.15;11.18;9.49;9.42;9.26;9.28;9.48;9.94;10.46;10.46;10.68;10.79;9.04;8.8;8.52;8.59;8.88;9.04;8.94;8.12;7.79;7.63;7.56;7.75;7.57;7.74;7.45;7.5;7.44;7.36;7.27;7.42;7.47;7.46;7.39;7.48;7.59;7.51;7.46;7.56;7.4;8.33;8.05;7.9;7.94;7.96;8.0;7.74;8.09;7.77;8.06;8.21;8.08;8.2;8.25;7.68;7.5;7.2;7.1;7.58;8.36;9.31;9.66;10.04;6.95;6.67;6.58;6.64;6.71;6.25;6.36;6.1;5.96;5.85;6.11;5.86;5.42;4.8;4.36;3.84;4.77;5.81;5.81;5.81;5.95;5.67;5.85;5.88;5.9;5.94;5.87;5.97;5.78;6.4;5.84;5.82;5.81;5.84;5.75;6.01;6.57;7.09;6.16;7.96;8.17;7.92;8.01;8.47;9.63;10.95;11.01;7.55;7.22;7.28;7.21;6.95;6.49;5.5;6.12;7.27;7.25;7.12;7.08;7.36;7.91;8.4;8.29;8.79;8.87;9.02;9.54;10.25;11.25;11.87;11.94;11.24;11.68;11.91;11.51;5.96;6.04;6.11;6.15;6.03;6.29;5.94;21.46;22.48;23.53;23.63;22.25;21.75;20.9;21.19;6.85;7.22;7.29;7.23;7.41;8.28;10.0;9.26;7.36;7.46;7.57;7.47;7.46;7.57;7.35;7.53;7.41;7.4;7.28;7.72;7.71;7.66;7.7;7.51;7.4;7.27;7.28;7.39;7.55;7.49;7.07;7.39;7.63;7.68;7.37;7.24;7.11;7.27;7.17;7.24;7.04;7.55;7.6;7.48;7.5;7.63;8.39;9.3;9.55;9.68;6.44;6.49;6.43;6.52;6.5;6.76;6.65;6.9;7.07;6.96;6.96;7.16;7.11;7.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;8;7;8;8;7;6;8;8;9;9;11;9;13;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;9;8;9;9;12;5;8;12;10;15 12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;7;8;8;11;4;7;11;9;14 12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;7;8;8;11;4;7;11;9;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4E8H_A:TYR.10-.;4E8H_A:LEU.12-.;4E8H_A:PRO.14-.;4E8H_A:SER.15-.;4E8H_A:PRO.16-.;4E8H_A:PRO.17-.;4E8H_A:CYS.18-.;4E8H_A:ALA.20-.;4E8H_A:VAL.21-.;4E8H_A:THR.37-.;4E8H_A:ILE.39-.;4E8H_A:MET.40-.;4E8H_A:HIS.44-.;4E8H_A:MET.45-.;4E8H_A:TYR.49-.;4E8H_A:ASN.53-.;4E8H_A:GLN.55-.;4E8H_A:HIS.56-.;4E8H_A:THR.57-.;4E8H_A:ILE.58-.;4E8H_A:PRO.59-.;4E8H_A:THR.60-.;4E8H_A:TRP.69-.;4E8H_A:GLU.70-.;4E8H_A:SER.71-.;4E8H_A:ARG.72-.;4E8H_A:ALA.73-.;4E8H_A:ILE.74-.;4E8H_A:GLN.75-.;4E8H_A:ASP.106-.;4E8H_A:LEU.107-.;4E8H_A:TYR.111-.;4E8H_A:LEU.115-.;4E8H_A:THR.164-.;4E8H_A:LEU.212-.;4E8H_B:ASN.104-.;4E8H_B:PHE.105-.;4E8H_B:GLY.108-.;4E8H_B:THR.109-.;4E8H_B:ARG.113-.;4E8H_B:GLU.138-.;4E8H_B:TRP.142-. 0.0 0.0 0.0 0.0 0.0 False False E . 2.0 20.0 20.0 0.0 False 11.05;11.56;11.49;11.54;11.65;11.82;12.29;12.7;12.87;13.26;13.48;13.52;12.24;13.92;15.21;14.25;15.27;15.76;16.01;16.21 11.050000190734863;11.5600004196167;11.489999771118164;11.539999961853027;11.65000057220459;11.820000648498535;12.289999961853027;12.699999809265137;12.869999885559082;13.260000228881836;13.479999542236328;13.520000457763672;12.239999771118164;13.920000076293945;15.210000038146973;14.25;15.269999504089355;15.760000228881836;16.010000228881836;16.21000099182129 7.704999923706055;7.8450000286102295;7.605000019073486;7.579999923706055;7.485000133514404;8.399999618530273;8.875;9.260000228881836;10.445000171661377;9.039999961853027;9.620000839233398;11.37999963760376;10.680000305175781;9.039999961853027;9.020000457763672;12.494999885559082;13.369999885559082;11.820000648498535;12.699999809265137;10.739999771118164 False 20.0 20.0 0.0 0.2620155811309814 1.07149338722229 2.12 0.23 0.19 2.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.53 3.36 7546.0 1.0492131081658993 16.463778228460242 13.774999618530272 2.12 2.11 4.6 4E8H True 0.04 False True 4E8H_GSH_E 4e8h 2012-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.12 4e8h__1__1.A__1.E 4e8h 1 artifact 21 11 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.E A 2 4e8h__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 -21.227899999999998;2.6986499999999998;-7.48985 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 21 11 1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_72_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.A_72_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.A_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_56_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.J;1.I B;A 3;3 1.A_56_55;1.A_71_70;1.A_58_57;1.A_44_43;1.A_72_71;1.A_70_69 1.A_15_14;1.A_16_15;1.A_17_16;1.A_39_38;1.A_44_43;1.A_45_44;1.A_55_54;1.A_56_55;1.A_57_56;1.A_58_57;1.A_59_58;1.A_69_68;1.A_70_69;1.A_71_70;1.A_72_71;1.A_107_106;1.A_111_110;1.B_104_103;1.B_108_107;1.B_109_108;1.B_142_141 15.0 3.67 12.0 0.85 15.0 ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.90', '9.00'] ['1.41', '1.41'] Pass GSH -2088576 246 4E8H__F__GSH 0.934 0.121 11.91 1.0 20.0 1.0 B 301.0 F 2.0 . True 0.101;0.105;0.069;0.085;0.09;0.088;0.096;0.107;0.087;0.089;0.105;0.09;0.086;0.095;0.091;0.068;0.102;0.203;0.255;0.126;0.112;0.109;0.088;0.112;0.082;0.087;0.104;0.078;0.094;0.094;0.113;0.09;0.104;0.087;0.102;0.091;0.129;0.128;0.08;0.122;0.144;0.112;0.115 -0.444;-0.316;-0.781;-0.638;-0.848;-0.927;-0.416;-0.226;-0.837;-0.511;-0.292;-0.494;-0.564;-0.238;-0.467;-1.123;-0.323;1.535;2.431;0.032;-0.193;-0.184;-0.651;-0.461;-0.705;-0.601;-0.494;-0.704;-0.471;-0.462;-0.587;-0.549;-0.641;-0.541;-0.535;-0.773;-0.053;-0.01;-0.797;-0.131;0.49;-0.139;-0.272 0.962;0.951;0.969;0.972;0.98;0.967;0.976;0.95;0.968;0.968;0.953;0.973;0.983;0.947;0.966;0.985;0.963;0.888;0.629;0.962;0.945;0.97;0.973;0.954;0.974;0.959;0.973;0.976;0.961;0.96;0.957;0.968;0.957;0.969;0.959;0.963;0.934;0.933;0.97;0.956;0.921;0.944;0.942 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;5;8;12;10;15;13;9;8;7;8;8;7;6;8;8;9;9;11;9;13;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;9;12;8;9 8;11;4;7;11;9;14;12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;11;7;8 8;11;4;7;11;9;14;12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4E8H_A:ASN.104-.;4E8H_A:PHE.105-.;4E8H_A:GLY.108-.;4E8H_A:THR.109-.;4E8H_A:ARG.113-.;4E8H_A:GLU.138-.;4E8H_A:TRP.142-.;4E8H_B:TYR.10-.;4E8H_B:LEU.12-.;4E8H_B:PRO.14-.;4E8H_B:SER.15-.;4E8H_B:PRO.16-.;4E8H_B:PRO.17-.;4E8H_B:CYS.18-.;4E8H_B:ALA.20-.;4E8H_B:VAL.21-.;4E8H_B:THR.37-.;4E8H_B:ILE.39-.;4E8H_B:MET.40-.;4E8H_B:HIS.44-.;4E8H_B:MET.45-.;4E8H_B:TYR.49-.;4E8H_B:ASN.53-.;4E8H_B:GLN.55-.;4E8H_B:HIS.56-.;4E8H_B:THR.57-.;4E8H_B:ILE.58-.;4E8H_B:PRO.59-.;4E8H_B:THR.60-.;4E8H_B:TRP.69-.;4E8H_B:GLU.70-.;4E8H_B:SER.71-.;4E8H_B:ARG.72-.;4E8H_B:ALA.73-.;4E8H_B:ILE.74-.;4E8H_B:GLN.75-.;4E8H_B:ASP.106-.;4E8H_B:LEU.107-.;4E8H_B:TYR.111-.;4E8H_B:LEU.115-.;4E8H_B:PHE.123-.;4E8H_B:THR.164-.;4E8H_B:LEU.212-. 0.0 0.0 0.0 0.0 0.0 False False F . 2.0 20.0 20.0 0.0 False 8.44;8.82;8.57;8.49;8.41;9.43;10.48;11.27;11.7;11.93;12.98;13.25;13.49;13.54;14.91;13.62;14.17;14.75;15.03;14.91 8.4399995803833;8.820000648498535;8.569999694824219;8.489999771118164;8.40999984741211;9.429999351501465;10.479999542236328;11.269999504089355;11.699999809265137;11.929999351501465;12.979999542236328;13.25;13.489999771118164;13.539999961853027;14.90999984741211;13.620000839233398;14.170000076293945;14.75;15.029999732971191;14.90999984741211 7.880000114440918;8.010000228881836;8.0;7.925000190734863;8.005000114440918;9.079999923706055;9.244999885559082;9.75499963760376;10.47499942779541;10.074999809265137;10.47499942779541;10.949999809265137;10.805000305175781;10.239999771118164;9.6850004196167;11.599999904632568;13.275000095367432;11.519999980926514;10.979999542236328;13.114999771118164 False 20.0 20.0 0.0 0.2372810840606689 1.07149338722229 2.12 0.23 0.19 2.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.53 3.36 7546.0 1.0492131081658993 16.463778228460242 13.774999618530272 2.12 2.11 4.6 4E8H True 0.04 False True 4E8H_GSH_F 4e8h 2012-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.12 4e8h__1__1.B__1.F 4e8h 1 artifact 19 12 1.B B 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.F B 2 4e8h__1__1.F 1 F GSH SMALLMOLECULE cofactor 11 -8.585600000000003;-12.327200000000001;5.45725 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 12 1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.B_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_72_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.B_72_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_56_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.A;1.B A;B 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.J;1.I B;A 3;3 1.B_71_70;1.B_58_57;1.B_72_71;1.B_56_55;1.B_44_43;1.B_70_69 1.A_104_103;1.A_142_139;1.B_15_14;1.B_16_15;1.B_17_16;1.B_39_38;1.B_44_43;1.B_45_44;1.B_55_54;1.B_56_55;1.B_57_56;1.B_58_57;1.B_59_58;1.B_69_68;1.B_70_69;1.B_71_70;1.B_72_71;1.B_107_106;1.B_111_110 15.0 3.69 12.0 0.74 15.0 ['N1,CA1,CB1,CG1'] ['42'] ['68.38'] ['31.67'] ['4.00'] ['2.38'] ['-154.19'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['8.98', '9.01'] ['1.41', '1.41'] Pass GSH -2088577 247 4E8H__G__GSH 0.894 0.194 25.1 1.0 20.0 1.0 C 301.0 G 2.0 . True 0.082;0.12;0.091;0.101;0.113;0.1;0.095;0.09;0.131;0.119;0.155;0.096;0.137;0.106;0.105;0.098;0.085;0.099;0.08;0.092;0.091;0.118;0.112;0.083;0.102;0.113;0.104;0.076;0.117;0.109;0.113;0.103;0.126;0.115;0.123;0.127;0.101;0.097;0.1;0.166;0.111;0.095 -0.755;-0.171;-0.476;-0.361;-0.091;-0.319;-0.238;-0.485;0.147;-0.009;0.551;-0.471;0.266;-0.247;-0.381;-0.669;-0.655;-0.379;-0.986;-0.459;-0.527;0.087;-0.601;-0.668;-0.671;-0.058;-0.494;-0.996;-0.236;-0.393;-0.099;-0.514;0.12;-0.272;-0.095;0.138;-0.241;-0.416;-0.7;0.056;-0.614;-0.439 0.969;0.943;0.953;0.953;0.96;0.959;0.961;0.973;0.97;0.963;0.935;0.969;0.966;0.96;0.954;0.969;0.975;0.958;0.968;0.957;0.96;0.956;0.937;0.969;0.96;0.975;0.961;0.965;0.92;0.942;0.951;0.93;0.921;0.952;0.908;0.949;0.943;0.96;0.946;0.882;0.94;0.946 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 12.52;12.21;12.04;11.83;12.25;12.39;12.64;12.67;12.79;12.95;13.07;13.33;12.29;12.57;12.59;12.65;12.63;12.91;13.19;13.16;12.43;12.2;11.91;11.81;12.23;12.45;12.45;11.61;11.34;11.06;10.96;11.28;11.77;10.88;10.9;10.89;11.05;10.91;10.77;10.85;10.81;10.71;10.71;10.73;10.74;10.75;10.77;10.65;10.7;10.43;10.31;10.79;11.88;9.58;9.38;9.24;9.19;9.31;9.2;9.16;9.42;9.26;9.1;8.91;8.79;15.89;15.65;15.71;15.59;15.6;15.56;15.32;16.28;16.5;16.56;16.47;16.57;16.72;16.7;16.71;12.38;12.15;12.03;12.04;12.11;11.99;11.93;11.85;11.9;12.2;11.97;11.96;11.9;11.93;12.02;12.37;13.55;12.91;12.27;11.89;11.86;11.79;11.86;11.34;11.21;11.08;11.1;10.89;10.9;10.73;11.6;11.44;11.4;11.36;11.34;11.21;11.19;10.48;11.56;11.59;11.36;11.37;11.78;12.55;13.43;14.09;13.88;11.08;10.86;10.8;10.78;10.8;10.63;10.66;10.36;10.63;10.29;10.75;10.72;10.65;10.68;10.76;10.83;10.69;10.49;10.4;10.31;10.25;10.41;10.45;10.3;10.57;10.26;10.22;10.15;10.16;10.23;10.28;10.28;9.98;9.94;10.03;9.92;9.89;9.93;9.72;10.87;10.79;10.72;10.79;10.73;10.87;10.81;10.97;11.03;11.17;10.99;11.29;11.25;11.37;10.6;10.51;10.2;10.22;10.66;11.3;12.13;12.38;12.51;9.89;9.57;9.34;9.39;9.58;9.57;9.01;8.77;8.47;8.26;8.88;9.24;9.68;10.17;10.42;10.36;10.7;8.22;8.22;8.17;8.21;8.23;8.2;8.17;8.28;8.17;8.05;8.11;8.0;8.13;8.37;8.61;8.65;8.77;8.61;9.05;9.58;10.09;9.27;10.42;10.73;10.81;10.76;10.84;11.53;12.11;12.6;10.91;11.09;11.26;11.31;11.02;11.07;11.02;11.13;11.2;11.23;11.33;11.31;11.18;11.28;11.23;11.27;11.25;11.2;11.38;11.36;13.98;14.8;15.47;15.61;14.69;14.56;14.24;14.45;8.47;8.63;8.72;8.71;8.71;8.69;8.69;22.35;22.81;23.35;23.24;22.72;22.58;22.39;22.63;10.09;10.45;10.54;10.48;10.55;11.25;12.64;12.2;10.74;11.05;11.29;11.29;11.04;11.14;11.26;11.33;11.65;11.59;11.57;12.24;12.16;12.15;12.2;12.0;11.87;11.82;11.78;11.9;11.82;11.83;13.35;13.48;13.66;13.68;13.38;13.34;13.29;13.45;13.38;12.95;13.51;20.47;19.34;18.33;18.22;19.47;20.08;21.27;22.04;22.52;13.53;13.23;12.82;12.81;13.27;13.85;14.61;14.74;15.03;11.6;11.67;11.72;11.86;11.67;11.73;11.96;12.0;12.03;12.06;12.08;12.2;12.05;12.32 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;9;8;7;8;8;7;6;8;8;9;11;9;13;9;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;9;8;9;9;12;5;8;12;10;10;15 12;8;7;6;7;7;6;5;7;7;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;7;8;8;11;4;7;11;9;9;14 12;8;7;6;7;7;6;5;7;7;8;10;8;12;8;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;7;8;8;11;4;7;11;9;9;14 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4E8H_C:TYR.10-.;4E8H_C:LEU.12-.;4E8H_C:PRO.14-.;4E8H_C:SER.15-.;4E8H_C:PRO.16-.;4E8H_C:PRO.17-.;4E8H_C:CYS.18-.;4E8H_C:ALA.20-.;4E8H_C:VAL.21-.;4E8H_C:THR.37-.;4E8H_C:ILE.39-.;4E8H_C:HIS.44-.;4E8H_C:MET.45-.;4E8H_C:TYR.49-.;4E8H_C:ASN.53-.;4E8H_C:GLN.55-.;4E8H_C:HIS.56-.;4E8H_C:THR.57-.;4E8H_C:ILE.58-.;4E8H_C:PRO.59-.;4E8H_C:THR.60-.;4E8H_C:TRP.69-.;4E8H_C:GLU.70-.;4E8H_C:SER.71-.;4E8H_C:ARG.72-.;4E8H_C:ALA.73-.;4E8H_C:ILE.74-.;4E8H_C:GLN.75-.;4E8H_C:ASP.106-.;4E8H_C:LEU.107-.;4E8H_C:TYR.111-.;4E8H_C:LEU.115-.;4E8H_C:THR.164-.;4E8H_C:LEU.212-.;4E8H_D:ASN.104-.;4E8H_D:PHE.105-.;4E8H_D:GLY.108-.;4E8H_D:THR.109-.;4E8H_D:ARG.113-.;4E8H_D:LYS.135-.;4E8H_D:GLU.138-.;4E8H_D:TRP.142-. 0.0 0.0 0.0 0.0 0.0 False False G . 2.0 20.0 20.0 0.0 False 25.47;25.43;25.22;25.22;25.17;25.51;25.56;25.48;25.46;25.43;25.32;24.76;24.23;25.64;26.37;24.57;24.36;24.41;24.67;23.78 25.469999313354492;25.43000030517578;25.220001220703125;25.220001220703125;25.170000076293945;25.510000228881836;25.559999465942383;25.479999542236328;25.459999084472656;25.43000030517578;25.31999969482422;24.760000228881836;24.23000144958496;25.64000129699707;26.369998931884766;24.56999969482422;24.35999870300293;24.40999984741211;24.670000076293945;23.780000686645508 11.199999809265137;10.849999904632568;10.779999732971191;10.820000171661377;10.724999904632568;11.045000076293945;10.869999885559082;11.360000610351562;13.429999351501465;11.279999732971191;11.574999809265137;11.809999942779541;11.320000171661377;11.37000036239624;11.690000057220459;11.899999618530273;11.959999561309814;12.110000610351562;12.320000648498535;12.0600004196167 False 20.0 20.0 0.0 0.2749595642089844 1.07149338722229 2.12 0.23 0.19 2.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.53 3.36 7546.0 1.0492131081658993 16.463778228460242 13.774999618530272 2.12 2.11 4.6 4E8H True 0.04 False True 4E8H_GSH_G 4e8h 2012-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.12 4e8h__2__1.C__1.G 4e8h 2 artifact 19 14 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.C;1.D C;D 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.G C 2 4e8h__2__1.G 1 G GSH SMALLMOLECULE cofactor 10 -24.19755;-2.8011000000000004;55.95645 SC[C@@H](C(=O)/N=C/C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 19 14 1.C_56_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.C_56_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.C_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.C_58_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.C_70_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.C_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.C_72_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_72_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.C_72_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.C_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.C_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.C_44_type:salt_bridges__lig_group:carboxylate__protispos:True 1.C C 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.C;1.D C;D 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.K;1.L C;D 3;3 1.C_56_55;1.C_71_70;1.C_58_57;1.C_44_43;1.C_72_71;1.C_70_69 1.C_15_14;1.C_16_15;1.C_17_16;1.C_39_38;1.C_44_43;1.C_45_44;1.C_55_54;1.C_56_55;1.C_57_56;1.C_58_57;1.C_59_58;1.C_69_68;1.C_70_69;1.C_71_70;1.C_72_71;1.C_107_106;1.C_111_110;1.D_104_103;1.D_109_108 15.0 3.7 12.0 1.15 15.0 ['N1,CA1,CB1,CG1', 'C1,CA1,CB1,CG1', 'CA1,CB1,CG1,CD1'] ['42', '40', '367'] ['67.32', '51.59', '64.41'] ['30.07', '31.24', '36.14'] ['6.02', '10.36', '0.24'] ['2.38', '0.00', '3.81'] ['-152.16', '86.79', '155.35'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.00', '9.06'] ['1.41', '1.41'] ['C3,CA3,N3'] ['54'] ['110.43'] ['1.93'] ['1.13'] ['3.05'] ['116.31'] Pass GSH -2088578 248 4E8H__H__GSH 0.931 0.113 21.82 1.0 20.0 1.0 D 301.0 H 2.0 . True 0.085;0.086;0.091;0.109;0.101;0.108;0.093;0.115;0.132;0.118;0.098;0.098;0.105;0.109;0.095;0.122;0.152;0.242;0.345;0.115;0.121;0.127;0.092;0.101;0.107;0.077;0.13;0.122;0.102;0.117;0.082;0.096;0.086;0.095;0.082;0.13;0.089;0.123;0.143;0.102;0.112;0.493;0.139;0.128 -0.698;-0.709;-0.41;-0.194;-0.685;-0.655;-0.485;-0.057;0.071;-0.004;-0.412;-0.354;-0.231;0.082;-0.392;-0.034;0.601;2.334;4.083;-0.152;-0.028;0.197;-0.587;-0.301;-0.536;-0.789;0.194;-0.125;-0.284;-0.046;-0.737;-0.818;-0.617;-0.774;-0.634;0.039;-0.803;-0.145;0.292;-0.332;-0.333;7.7;0.36;-0.01 0.959;0.971;0.93;0.962;0.966;0.947;0.955;0.932;0.917;0.911;0.955;0.954;0.933;0.9;0.949;0.962;0.933;0.865;0.66;0.938;0.932;0.931;0.957;0.946;0.954;0.961;0.953;0.948;0.939;0.953;0.973;0.948;0.974;0.96;0.971;0.966;0.952;0.928;0.924;0.938;0.949;0.641;0.866;0.912 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 9.23;9.55;9.64;9.63;9.6;10.09;10.68;10.65;9.77;9.96;10.17;10.22;9.87;9.86;9.82;9.87;9.79;10.13;9.95;11.4;11.64;11.81;11.96;11.79;11.77;11.65;11.65;11.77;11.87;11.86;11.93;12.1;12.26;12.34;12.08;12.08;12.24;12.54;12.75;12.95;12.65;16.05;15.73;15.34;15.28;15.78;16.42;17.27;17.5;17.59;12.72;12.61;12.5;12.5;12.6;12.87;12.95;12.92;13.1;12.96;12.93;12.87;12.99;12.86;20.05;20.06;19.92;19.83;20.17;20.93;21.52;21.45;22.06;22.03;22.3;22.68;19.58;19.45;19.07;19.13;19.58;20.0;20.42;20.18;17.07;16.59;15.97;15.94;16.6;16.95;17.05;15.2;14.45;13.73;13.71;14.5;14.68;13.07;12.57;12.14;12.02;12.56;12.79;12.97;11.88;11.76;11.77;11.67;11.79;11.7;11.78;11.77;11.92;11.61;11.67;11.92;13.54;10.82;10.87;11.01;11.09;10.86;11.16;11.35;11.68;11.57;11.32;11.23;11.16;26.98;27.53;28.24;28.26;27.4;27.02;27.3;31.94;32.91;33.53;33.65;32.91;33.04;33.0;32.95;34.23;34.88;34.89;34.99;35.1;36.02;37.58;37.59;32.08;31.77;31.58;31.55;31.73;31.65;31.56;31.51;31.48;31.47;31.35;31.15;30.89;30.9;31.22;31.46;31.84;31.84;26.37;25.64;25.44;25.35;25.47;24.56;23.82;23.86;23.24;23.19;22.87;22.31;20.18;19.47;19.05;18.93;19.4;19.26;18.78;19.28;18.65;18.34;18.06;18.04;18.35;18.46;18.63;17.71;17.44;17.03;17.06;17.5;18.03;18.63;18.63;19.05;16.56;16.03;15.66;15.63;16.04;15.95;15.98;15.97;15.95;15.9;15.16;14.64;14.44;14.38;14.67;14.57;14.46;14.15;13.97;13.86;13.86;13.9;13.9;13.92;14.0;13.76;13.68;13.64;13.58;13.65;13.69;13.69;13.58;13.51;13.57;13.44;13.51;13.35;13.54;10.72;10.74;10.53;10.56;10.83;11.57;11.93;12.25;12.39;12.46;12.69;12.86;13.03;13.14;10.34;10.22;10.04;10.05;10.22;10.52;10.93;10.93;11.32;9.86;9.75;9.67;9.7;9.77;9.79;9.52;9.45;9.45;9.38;9.39;9.38;9.06;9.45;9.58;9.75;9.38;9.51;9.54;9.5;9.56;9.55;9.42;9.33;9.37;9.36;9.33;9.35;9.16;9.79;9.37;9.5;9.47;9.52;9.57;9.92;10.68;10.96;10.44;11.7;12.12;12.18;12.22;12.29;13.04;13.89;13.99;12.22;12.26;12.23;12.17;12.23;12.54;12.59;12.2;12.26;12.62;12.76;12.78;12.65;13.16;13.45;13.34;13.85;13.81;14.0;14.49;15.58;16.39;17.05;17.14;16.28;16.32;16.2;16.23;49.93;51.39;52.14;52.26;51.51;52.27;52.79;52.82;53.11;53.14;53.26;12.12;12.36;12.43;12.52;12.44;12.68;12.27;26.79;27.65;28.4;28.44;27.55;27.47;27.42;27.41 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;12;5;8;12;10;15;13;9;8;7;8;8;7;6;8;8;9;9;11;9;13;9;8;10;11;8;9;8;8;15;10;7;12;6;9;10;9;9;13;9;12;8;9 8;11;4;7;11;9;14;12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;7;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;11;7;8 8;11;4;7;11;9;14;12;8;7;6;7;7;6;5;7;7;8;8;10;8;12;8;7;9;10;7;8;7;7;14;9;6;11;5;8;9;8;8;12;8;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4E8H_C:ASN.104-.;4E8H_C:PHE.105-.;4E8H_C:GLY.108-.;4E8H_C:THR.109-.;4E8H_C:ARG.113-.;4E8H_C:GLU.138-.;4E8H_C:TRP.142-.;4E8H_D:TYR.10-.;4E8H_D:LEU.12-.;4E8H_D:PRO.14-.;4E8H_D:SER.15-.;4E8H_D:PRO.16-.;4E8H_D:PRO.17-.;4E8H_D:CYS.18-.;4E8H_D:ALA.20-.;4E8H_D:VAL.21-.;4E8H_D:THR.37-.;4E8H_D:ILE.39-.;4E8H_D:MET.40-.;4E8H_D:HIS.44-.;4E8H_D:MET.45-.;4E8H_D:TYR.49-.;4E8H_D:ASN.53-.;4E8H_D:PRO.54-.;4E8H_D:GLN.55-.;4E8H_D:HIS.56-.;4E8H_D:THR.57-.;4E8H_D:ILE.58-.;4E8H_D:PRO.59-.;4E8H_D:THR.60-.;4E8H_D:TRP.69-.;4E8H_D:GLU.70-.;4E8H_D:SER.71-.;4E8H_D:ARG.72-.;4E8H_D:ALA.73-.;4E8H_D:ILE.74-.;4E8H_D:GLN.75-.;4E8H_D:ASP.106-.;4E8H_D:LEU.107-.;4E8H_D:TYR.111-.;4E8H_D:LEU.115-.;4E8H_D:PHE.123-.;4E8H_D:THR.164-.;4E8H_D:LEU.212-. 0.0 0.0 0.0 0.0 0.0 False False H . 2.0 20.0 20.0 0.0 False 17.14;17.52;17.0;16.69;16.63;18.42;19.89;20.87;21.01;21.95;23.15;23.78;23.53;23.41;24.14;24.78;25.89;26.62;26.97;26.95 17.14000129699707;17.520000457763672;17.0;16.690000534057617;16.630001068115234;18.420000076293945;19.889999389648438;20.869998931884766;21.010000228881836;21.94999885559082;23.149999618530273;23.780000686645508;23.530000686645508;23.40999984741211;24.14000129699707;24.780000686645508;25.889999389648438;26.6200008392334;26.969999313354492;26.94999885559082 11.944999694824219;12.539999961853027;12.199999809265137;12.020000457763672;12.170000076293945;13.830000400543213;14.0;14.53499984741211;16.200000762939453;14.569999694824219;15.645000457763672;16.84500026702881;17.015000343322754;14.680000305175781;14.65500020980835;19.15499973297119;21.94999885559082;18.225000381469727;21.240001678466797;17.5 False 20.0 20.0 0.0 0.2625658512115478 1.07149338722229 2.12 0.23 0.19 2.63 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 98.53 3.36 7546.0 1.0492131081658993 16.463778228460242 13.774999618530272 2.12 2.11 4.6 4E8H True 0.04 False True 4E8H_GSH_H 4e8h 2012-03-20 dimeric X-RAY DIFFRACTION TRANSFERASE 4.6 2.12 4e8h__2__1.D__1.H 4e8h 2 artifact 21 11 1.D D 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.C;1.D C;D 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.H D 2 4e8h__2__1.H 1 H GSH SMALLMOLECULE cofactor 11 -37.09230000000001;-15.384200000000002;40.542750000000005 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 6 21 11 1.D_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.D_58_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.D_70_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.D_70_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_71_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.D_72_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.D_72_type:water_bridges__donortype:Ng+__acceptortype:N3__protisdon:True;1.D_72_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.D_72_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_44_type:salt_bridges__lig_group:carboxylate__protispos:True;1.D_56_type:salt_bridges__lig_group:carboxylate__protispos:True 1.D D 1 219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.C;1.D C;D 1;1 219;219 CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996;CATH__1.20.1050.10,CATH__3.40.30.10,Pfam__PF13410,Pfam__PF13417,UniProt__O61996 1.K;1.L C;D 3;3 1.D_71_70;1.D_58_57;1.D_72_71;1.D_56_55;1.D_44_43;1.D_70_69 1.C_104_103;1.C_108_107;1.C_109_108;1.C_142_141;1.D_15_14;1.D_16_15;1.D_17_16;1.D_39_38;1.D_44_43;1.D_45_44;1.D_55_54;1.D_56_55;1.D_57_56;1.D_58_57;1.D_59_58;1.D_69_68;1.D_70_69;1.D_71_70;1.D_72_71;1.D_107_106;1.D_111_110 15.0 3.7 12.0 0.78 15.0 ['N1,CA1,CB1,CG1'] ['42'] ['67.72'] ['30.67'] ['5.26'] ['2.38'] ['-152.93'] ['OE1,CD1', 'O2,C2'] ['10000', '10000'] ['1.23', '1.23'] ['0.02', '0.02'] ['0.00', '0.00'] ['9.00', '9.07'] ['1.41', '1.41'] Pass GSH -2091620 116 1QH5__E__GSH 0.82 0.236 34.68 1.0 20.0 1.0 A 463.0 E 3.0 . True 0.097;0.062;0.066;0.061;0.18;0.078;0.064;0.059;0.069;0.062;0.066;0.068;0.053;0.072;0.052;0.055;0.102;0.1;0.08;0.056;0.061;0.063;0.069;0.058;0.06;0.059;0.065;0.071;0.113;0.089;0.116;0.036;0.032 -0.007;-0.582;-0.456;-0.554;3.554;-0.342;-0.495;-0.594;-0.264;-0.624;-0.421;-0.422;-0.718;-0.201;-0.691;-0.56;-0.305;0.594;-0.018;-0.539;-0.554;-0.542;-0.448;-0.659;-0.676;-0.708;-0.725;-0.824;0.275;0.244;0.566;nan;nan 0.932;0.941;0.952;0.957;0.856;0.942;0.969;0.957;0.962;0.957;0.976;0.955;0.979;0.97;0.98;0.981;0.939;0.956;0.922;0.959;0.956;0.962;0.95;0.974;0.954;0.974;0.942;0.933;0.929;0.871;0.9;0.992;0.994 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 21.84;21.19;19.43;19.74;21.51;23.25;21.19;27.22;17.77;17.16;17.45;17.95;17.43;16.42;19.5;17.39;13.72;13.95;13.46;14.41;15.22;14.54;13.71;14.51;14.95;12.79;14.83;16.47;16.75;16.07;14.49;13.81;16.77;14.3;16.99;17.76;17.05;16.83;17.17;17.05;22.64;30.2;33.95;31.76;33.52;34.31;34.34;35.23;34.74;34.94;15.59;15.51;13.86;16.06;16.0;13.5;16.13;17.19;15.08;15.97;16.78;17.9;14.37;15.09;14.51;14.33;14.66;14.06;15.43;15.69;15.52;16.96;15.28;15.61;15.07;15.03;15.88;15.18;12.06;13.14;13.17;14.57;13.63;13.55;14.99;17.17;13.55;14.79;16.58;16.63;13.38;13.18;12.72;14.38;12.77;15.17;15.88;12.65;12.9;14.16;15.42;14.61;13.06;12.96;15.33;14.21;15.83;14.44;13.63;15.03;13.71;14.22;15.45;13.62;13.73;13.28;12.81;13.15;13.73;14.55;15.09;14.73;14.32;14.59;15.11;14.55;15.04;15.76;15.93;16.19;15.9;17.85;19.93;24.67;31.32;35.91;16.38;17.2;18.57;20.76;17.66;15.54;15.91;15.55;17.31;17.8;17.74;17.73;17.64;20.4;20.77;17.55;18.86;19.36;18.92;20.13;20.86;19.34;24.1;14.33;15.64;15.41;16.03;15.21;16.21;17.42;17.69;17.98;17.0;18.62;17.61;17.81;17.38;16.42;16.6;15.62;16.72;17.13;17.42;19.51;16.49;18.41;17.74;18.56;22.39;16.76;17.0;16.05;16.74;17.43;25.3;31.99;24.65;15.39;15.02;14.41;14.05;14.76;14.09;15.05;14.0;16.12;16.43;16.83;16.17;15.38;14.85;14.89;15.72;16.66;15.45;17.0;13.9;14.4;14.41;14.93;14.23;12.89;13.82;15.02;15.26;16.17;15.34;17.91;16.68;18.24;18.05;18.35;19.25;16.24;17.5;17.77;18.64;20.38;19.73;19.69;20.12;21.28;17.98;18.8;19.0;16.73;19.93;21.55;23.97;26.01;27.25;25.86;30.55;26.62;35.76;28.14;27.64;29.34;29.86;26.1;22.95;23.32;20.19;23.1;22.33;20.62;27.02;27.08;28.97;29.04;29.19;30.5;28.65;30.34;17.49;16.88 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;9;11;11;15;9;11;11;5;9;8;12;6;5;7;5;10;12;13;5;11;13;9;9;12;12;12;10;9;12;9;1;1 8;8;10;10;14;8;10;10;4;8;7;11;5;4;6;4;9;11;12;4;10;12;8;8;11;11;11;9;8;11;8;1;1 8;8;10;10;14;8;10;10;4;8;7;11;5;4;6;4;9;11;12;4;10;12;8;8;11;11;11;9;8;11;8;1;1 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;I;I L;L;L;L;L;L;L;L;P;L;L;L;L;P;L;P;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;N;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 1QH5_A:ASP.11-.;1QH5_A:ASN.12-.;1QH5_A:HIS.54-.;1QH5_A:HIS.56-.;1QH5_A:TRP.57-.;1QH5_A:ASP.58-.;1QH5_A:HIS.59-.;1QH5_A:HIS.110-.;1QH5_A:GLY.133-.;1QH5_A:ASP.134-.;1QH5_A:THR.135-.;1QH5_A:PHE.137-.;1QH5_A:ALA.139-.;1QH5_A:GLY.140-.;1QH5_A:CYS.141-.;1QH5_A:GLY.142-.;1QH5_A:LYS.143-.;1QH5_A:PHE.144-.;1QH5_A:TYR.145-.;1QH5_A:GLY.172-.;1QH5_A:HIS.173-.;1QH5_A:TYR.175-.;1QH5_A:ASN.178-.;1QH5_A:ASN.179-.;1QH5_A:PHE.182-.;1QH5_A:PHE.224-.;1QH5_A:ARG.249-.;1QH5_A:LYS.252-.;1QH5_A:ASP.253-.;1QH5_A:PHE.255-.;1QH5_A:MET.257-.;1QH5_C:ZN..-.;1QH5_D:ZN..-. 0.0 0.0 0.0 0.0 0.0 False False E . 3.0 20.0 20.0 0.0 False 44.92;44.29;45.41;46.66;46.87;42.05;38.28;35.63;35.69;32.01;29.25;27.5;25.26;28.5;31.22;27.52;27.86;28.6;30.45;25.63 44.92000198364258;44.290000915527344;45.40999984741211;46.65999984741211;46.869998931884766;42.04999923706055;38.28000259399414;35.62999725341797;35.689998626708984;32.0099983215332;29.25;27.5;25.260000228881836;28.5;31.220001220703125;27.520000457763672;27.85999870300293;28.600000381469727;30.44999885559082;25.630001068115234 29.85999870300293;28.5;28.550000190734863;30.44999885559082;27.6899995803833;27.85999870300293;26.42500114440918;20.619998931884766;20.85999870300293;19.72000026702881;17.82999897003174;17.809999465942383;17.399999618530273;17.130001068115234;17.170000076293945;17.91499900817871;17.5;18.559999465942383;19.93000030517578;17.449999809265137 False 20.0 20.0 0.0 0.1926281452178955 0.957556962966919 1.45 0.232 0.204 1.1 0.39 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.02 2.5 4468.0 0.969097534211321 22.44190921885901 19.8149995803833 1.45 1.45 4 1QH5 True 0.028 False True 1QH5_GSH_E 1qh5 1999-05-11 dimeric X-RAY DIFFRACTION HYDROLASE 6.5 1.45 1qh5__1__1.A__1.C_1.D_1.E 1qh5 1 ion 39 21 1.A A 1 260 CATH__3.60.15.10,SCOP2__8036867,SCOP2__8024488,Pfam__PF16123,Pfam__PF00753,UniProt__Q16775,UniProt__Q16775-3,UniProt__Q16775-1,UniProt__Q16775-2 1.A A 1 260 CATH__3.60.15.10,SCOP2__8036867,SCOP2__8024488,Pfam__PF16123,Pfam__PF00753,UniProt__Q16775,UniProt__Q16775-3,UniProt__Q16775-1,UniProt__Q16775-2 1.C;1.D;1.E A;A;A 2;2;3 1qh5__1__1.E 1 E GSH SMALLMOLECULE cofactor 11 2.35435;62.1878;54.24190000000001 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 7 19 11 1.A_141_type:hydrogen_bonds__donortype:O.co2__acceptortype:O2__protisdon:False__sidechain:False;1.A_175_type:hydrogen_bonds__donortype:Nam__acceptortype:O3__protisdon:False__sidechain:True;1.A_175_type:hydrogen_bonds__donortype:O3__acceptortype:Nam__protisdon:True__sidechain:True;1.A_145_type:hydrogen_bonds__donortype:O3__acceptortype:O2__protisdon:True__sidechain:True;1.A_143_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_143_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_252_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_252_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_252_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_178_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_249_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 260 CATH__3.60.15.10,SCOP2__8036867,SCOP2__8024488,Pfam__PF16123,Pfam__PF00753,UniProt__Q16775,UniProt__Q16775-3,UniProt__Q16775-1,UniProt__Q16775-2 1.A A 1 260 CATH__3.60.15.10,SCOP2__8036867,SCOP2__8024488,Pfam__PF16123,Pfam__PF00753,UniProt__Q16775,UniProt__Q16775-3,UniProt__Q16775-1,UniProt__Q16775-2 1.I;1.D A;A 5;2 1.A_145_144;1.A_175_174;1.A_141_140;1.A_249_248;1.A_143_142;1.A_252_251;1.A_178_177 1.A_12_11;1.A_56_55;1.A_58_57;1.A_59_58;1.A_110_109;1.A_134_133;1.A_137_136;1.A_141_140;1.A_142_141;1.A_143_142;1.A_145_144;1.A_173_172;1.A_175_174;1.A_178_177;1.A_179_178;1.A_224_223;1.A_249_248;1.A_252_251;1.A_253_252 15.0 1.29 18.0 0.99 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'CA1,CB1,CG1,CD1', 'C3,CA3,N3,C2'] ['55', '677', '367', '843'] ['60.20', '62.17', '55.29', '44.17'] ['19.89', '17.58', '10.41', '17.81'] ['6.58', '0.27', '3.65', '0.04'] ['1.82', '0.30', '0.54', '4.86'] ['-69.87', '110.24', '124.83', '-131.26'] ['CA2,C2'] ['3516'] ['1.52'] ['0.03'] ['0.00'] ['2.34'] ['1.59'] ['CB1,CG1,CD1', 'CB2,CA2,N2'] ['372', '34'] ['113.04', '111.28'] ['2.23', '1.43'] ['0.02', '0.64'] ['2.00', '-2.13'] ['117.51', '108.25'] Pass GSH -2092551 387 3IBH__B__GSH 0.888 0.148 27.45 1.0 20.0 1.0 A 234.0 B 2.0 . True 0.096;0.17;0.081;0.058;0.1;0.114;0.056;0.083;0.196;0.118;0.13;0.083;0.185;0.08;0.079;0.156;0.092;0.1;0.16;0.104;0.121;0.09;0.069;0.08;0.192;0.167;0.158;0.294;0.236;0.268;0.233;0.212;0.16;0.145;0.115;0.12;0.101;0.084;0.076;0.093;0.107;0.113;0.165;0.11;0.116 -0.556;0.933;-0.652;-0.966;-0.319;-0.078;-1.089;-0.615;0.718;-0.115;0.039;-0.917;1.62;-0.595;-0.755;-0.081;-0.585;-0.46;0.648;-0.191;0.028;-0.679;-0.862;-0.881;1.411;0.147;1.204;3.226;2.229;2.867;1.651;0.758;0.635;0.19;-0.121;-0.075;-0.399;-0.672;-0.806;-0.716;-0.337;-0.587;0.841;-0.213;-0.248 0.966;0.928;0.932;0.975;0.971;0.947;0.986;0.978;0.972;0.946;0.939;0.925;0.797;0.955;0.96;0.908;0.93;0.935;0.953;0.954;0.963;0.984;0.971;0.985;0.984;0.983;0.977;0.969;0.984;0.964;0.971;0.978;0.969;0.965;0.966;0.922;0.952;0.949;0.956;0.932;0.956;0.94;0.971;0.972;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.83;31.51;31.74;32.33;30.37;30.51;27.32;31.06;32.3;33.26;33.56;33.91;33.67;36.57;31.99;31.21;30.59;29.61;29.38;31.17;28.29;26.13;24.99;25.64;23.45;22.69;22.54;21.83;22.94;22.48;23.7;22.34;22.66;22.17;22.6;21.89;22.43;21.32;20.5;22.17;22.61;22.25;23.04;22.3;22.73;23.14;22.65;22.56;23.07;22.02;22.94;23.84;24.17;24.88;23.97;23.67;23.16;23.67;24.19;23.68;22.43;20.74;20.76;21.15;17.87;19.59;24.09;25.04;24.9;25.8;25.43;24.91;24.07;35.28;34.1;34.36;33.49;33.6;32.82;32.41;29.62;34.64;34.92;35.73;34.75;34.92;35.28;34.3;33.35;36.1;37.71;37.5;37.4;38.52;43.16;46.33;46.37;48.5;47.83;48.23;48.21;48.11;48.28;36.75;35.71;35.14;34.87;33.7;33.34;33.34;33.31;32.91;33.13;31.5;31.94;32.41;33.57;33.75;34.4;34.94;35.88;34.11;34.01;35.65;37.69;35.93;32.41;30.98;30.25;30.42;30.26;29.48;30.51;29.94;27.6;29.79;29.7;26.25;25.9;25.35;25.05;26.17;26.45;25.1;23.47;23.25;23.75;23.71;24.57;23.78;23.43;23.14;23.7;23.91;23.27;24.12;24.09;23.98;23.69;24.1;24.62;24.79;23.67;23.5;24.02;23.27;24.23;25.29;22.26;23.82;24.57;25.19;24.39;24.4;24.23;23.44;26.16;26.76;27.24;26.94;26.89;27.84;27.27;24.21;23.15;22.78;22.62;22.87;21.38;21.02;21.53;20.84;20.39;19.39;21.57;17.13;22.61;20.68;21.08;21.34;21.61;20.1;20.76;21.49;22.38;23.52;23.51;22.32;21.84;21.7;23.77;23.93;24.02;24.39;23.14;24.74;25.39;26.21;27.17;25.41;25.72;23.67;25.09;20.3;20.81;20.79;20.43;20.31;21.92;22.47;21.13;19.5;19.1;18.48;18.1;19.63;18.2;21.84;23.02;21.24;20.09;19.79;19.68;19.66;20.15;19.9;21.23;17.56;19.49;20.15;19.91;20.74;20.49;21.74;22.84;19.69;20.85;21.02;20.94;20.69;20.99;23.56;20.41;21.32;22.11;20.09;21.45;21.98;18.88;23.12;24.04;24.36;24.45;23.6;26.6;27.34;26.45;27.72;27.3;28.0;23.81;23.01;23.4;23.94;23.06;23.02;22.99;23.46;24.15;22.9;23.0;23.79;24.09;23.81;22.94;24.68;23.51;22.94;25.26;20.58;28.2;28.51;28.72;30.02;28.28;27.13;27.82;27.54;34.49;34.61;34.7;35.35;34.45;34.75;34.52;34.15;34.01;34.89;35.64;33.44;30.43;29.85;27.57;29.29;20.81;20.5;19.94;19.06;20.86;19.43;19.65;23.46;23.25;23.44;23.43;23.0;22.97;22.87;20.53;23.74;20.19;23.11;27.04;27.06;27.52;27.31;26.81;27.35;25.98;28.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;6;5;8;13;8;6;12;8;9;9;15;5;11;10;12;9;7;5;8;8;8;8;6;10;7;8;6;9;9;10;9;9;7;8;12;11;11;9;8;10;8;12;9 8;7;5;4;7;12;7;5;11;7;8;8;14;4;10;9;11;8;6;4;7;7;7;7;5;9;6;7;5;8;8;9;8;8;6;7;11;10;10;8;7;9;7;11;8 8;7;5;4;7;12;7;5;11;7;8;8;14;4;10;9;11;8;6;4;7;7;7;7;5;9;6;7;5;8;8;9;8;8;6;7;11;10;10;8;7;9;7;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3IBH_A:ASP.23-.;3IBH_A:THR.24-.;3IBH_A:ALA.26-.;3IBH_A:GLY.27-.;3IBH_A:PRO.28-.;3IBH_A:TYR.29-.;3IBH_A:PRO.30-.;3IBH_A:ALA.31-.;3IBH_A:ARG.32-.;3IBH_A:VAL.33-.;3IBH_A:ILE.51-.;3IBH_A:LEU.53-.;3IBH_A:TRP.54-.;3IBH_A:GLY.56-.;3IBH_A:HIS.58-.;3IBH_A:LYS.59-.;3IBH_A:PHE.63-.;3IBH_A:ASN.67-.;3IBH_A:SER.69-.;3IBH_A:GLY.70-.;3IBH_A:THR.71-.;3IBH_A:VAL.72-.;3IBH_A:PRO.73-.;3IBH_A:VAL.74-.;3IBH_A:ALA.84-.;3IBH_A:GLU.85-.;3IBH_A:CYS.86-.;3IBH_A:THR.87-.;3IBH_A:ALA.88-.;3IBH_A:ILE.89-.;3IBH_A:ASN.117-.;3IBH_A:GLU.121-.;3IBH_A:LEU.125-.;3IBH_A:ASP.126-.;3IBH_A:SER.129-.;3IBH_A:VAL.130-.;3IBH_A:PHE.132-.;3IBH_A:HIS.133-.;3IBH_A:HIS.134-.;3IBH_A:LEU.139-.;3IBH_A:VAL.143-.;3IBH_A:GLU.144-.;3IBH_A:THR.187-.;3IBH_A:PHE.194-.;3IBH_A:ILE.197-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 24.56;30.42;31.99;32.68;29.29;27.86;25.51;23.96;22.56;24.0;24.48;26.28;26.14;24.23;24.36;27.06;28.61;30.83;32.07;32.11 24.559999465942383;30.420000076293945;31.989999771118164;32.68000030517578;29.290000915527344;27.85999870300293;25.510000228881836;23.959999084472656;22.559999465942383;24.0;24.479999542236328;26.280000686645508;26.14000129699707;24.23000144958496;24.35999870300293;27.059999465942383;28.610000610351562;30.829999923706055;32.06999969482422;32.1099967956543 23.270000457763672;22.780000686645508;22.640000343322754;22.610000610351562;22.43000030517578;23.3149995803833;23.3149995803833;23.559999465942383;23.440000534057617;23.934999465942383;23.979999542236328;24.110000610351562;24.519999504089355;24.135000228881836;23.84000015258789;24.1200008392334;26.280000686645508;27.299999237060547;29.290000915527344;24.70500087738037 False 20.0 20.0 0.0 0.1708905696868896 0.1782524585723877 2.1 0.2469 0.2081 2.67 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.25 5.77 1789.0 1.322952036424104 30.48723876189759 29.299999237060547 2.1 2.1 5.9 3IBH True 0.0388 False True 3IBH_GSH_B 3ibh 2009-07-15 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3ibh__1__1.A_2.A__1.B 3ibh 1 artifact 27 16 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.B A 2 3ibh__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -16.062150000000003;36.6549;1.3312000000000002 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 10 27 16 1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:N2__protisdon:False__sidechain:True;1.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;1.A_32_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_29_type:hydrophobic_contacts;1.A_29_type:hydrophobic_contacts;1.A_129_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;1.A_129_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;1.A_85_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_118_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_118_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;2.A_118_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.C A 3 1.A_58_39;1.A_86_67;1.A_29_10;1.A_59_40;1.A_32_13;1.A_85_66;1.A_129_110;1.A_133_114;1.A_72_53;2.A_118_99 1.A_24_5;1.A_27_8;1.A_28_9;1.A_29_10;1.A_30_11;1.A_32_13;1.A_53_34;1.A_58_39;1.A_59_40;1.A_70_51;1.A_71_52;1.A_72_53;1.A_73_54;1.A_84_65;1.A_85_66;1.A_86_67;1.A_87_68;1.A_121_102;1.A_126_107;1.A_129_110;1.A_133_114;1.A_139_120;1.A_143_124;1.A_144_125;1.A_194_175;2.A_118_99;2.A_122_103 15.0 2.97 18.0 2.4 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '117', '116', '843'] ['91.77', '96.66', '83.00', '80.70', '63.01', '29.59', '70.50', '49.08'] ['33.38', '29.93', '29.43', '28.88', '31.90', '10.62', '26.39', '21.36'] ['9.27', '1.63', '0.03', '0.58', '1.95', '12.26', '20.24', '0.11'] ['1.82', '0.59', '3.64', '4.10', '1.09', '0.00', '0.00', '4.39'] ['-125.89', '57.09', '12.11', '-164.92', '-150.72', '-92.77', '144.97', '139.62'] ['O11,C1', 'OE1,CD1', 'O2,C2'] ['7201', '10000', '10000'] ['1.22', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.65', '8.95', '7.96'] ['1.30', '1.41', '1.39'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['31', '639', '7200', '29', '372', '34', '303'] ['110.17', '113.38', '124.09', '113.84', '113.04', '114.19', '112.74'] ['2.62', '3.41', '2.27', '2.33', '2.23', '1.12', '3.47'] ['10.18', '0.01', '0.06', '9.00', '0.14', '1.68', '0.13'] ['6.08', '-2.55', '3.08', '-5.62', '2.75', '-4.25', '2.28'] ['126.10', '104.70', '131.08', '100.74', '119.18', '109.41', '120.68'] ['HA1', 'HG13'] ['2.43', '2.53'] ['0.54', '0.43'] ['3', '7'] Pass GSH -2092552 388 3IBH__B__GSH 0.888 0.148 27.45 1.0 20.0 1.0 A 234.0 B 2.0 . True 0.096;0.17;0.081;0.058;0.1;0.114;0.056;0.083;0.196;0.118;0.13;0.083;0.185;0.08;0.079;0.156;0.092;0.1;0.16;0.104;0.121;0.09;0.069;0.08;0.192;0.167;0.158;0.294;0.236;0.268;0.233;0.212;0.16;0.145;0.115;0.12;0.101;0.084;0.076;0.093;0.107;0.113;0.165;0.11;0.116 -0.556;0.933;-0.652;-0.966;-0.319;-0.078;-1.089;-0.615;0.718;-0.115;0.039;-0.917;1.62;-0.595;-0.755;-0.081;-0.585;-0.46;0.648;-0.191;0.028;-0.679;-0.862;-0.881;1.411;0.147;1.204;3.226;2.229;2.867;1.651;0.758;0.635;0.19;-0.121;-0.075;-0.399;-0.672;-0.806;-0.716;-0.337;-0.587;0.841;-0.213;-0.248 0.966;0.928;0.932;0.975;0.971;0.947;0.986;0.978;0.972;0.946;0.939;0.925;0.797;0.955;0.96;0.908;0.93;0.935;0.953;0.954;0.963;0.984;0.971;0.985;0.984;0.983;0.977;0.969;0.984;0.964;0.971;0.978;0.969;0.965;0.966;0.922;0.952;0.949;0.956;0.932;0.956;0.94;0.971;0.972;0.902 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 30.83;31.51;31.74;32.33;30.37;30.51;27.32;31.06;32.3;33.26;33.56;33.91;33.67;36.57;31.99;31.21;30.59;29.61;29.38;31.17;28.29;26.13;24.99;25.64;23.45;22.69;22.54;21.83;22.94;22.48;23.7;22.34;22.66;22.17;22.6;21.89;22.43;21.32;20.5;22.17;22.61;22.25;23.04;22.3;22.73;23.14;22.65;22.56;23.07;22.02;22.94;23.84;24.17;24.88;23.97;23.67;23.16;23.67;24.19;23.68;22.43;20.74;20.76;21.15;17.87;19.59;24.09;25.04;24.9;25.8;25.43;24.91;24.07;35.28;34.1;34.36;33.49;33.6;32.82;32.41;29.62;34.64;34.92;35.73;34.75;34.92;35.28;34.3;33.35;36.1;37.71;37.5;37.4;38.52;43.16;46.33;46.37;48.5;47.83;48.23;48.21;48.11;48.28;36.75;35.71;35.14;34.87;33.7;33.34;33.34;33.31;32.91;33.13;31.5;31.94;32.41;33.57;33.75;34.4;34.94;35.88;34.11;34.01;35.65;37.69;35.93;32.41;30.98;30.25;30.42;30.26;29.48;30.51;29.94;27.6;29.79;29.7;26.25;25.9;25.35;25.05;26.17;26.45;25.1;23.47;23.25;23.75;23.71;24.57;23.78;23.43;23.14;23.7;23.91;23.27;24.12;24.09;23.98;23.69;24.1;24.62;24.79;23.67;23.5;24.02;23.27;24.23;25.29;22.26;23.82;24.57;25.19;24.39;24.4;24.23;23.44;26.16;26.76;27.24;26.94;26.89;27.84;27.27;24.21;23.15;22.78;22.62;22.87;21.38;21.02;21.53;20.84;20.39;19.39;21.57;17.13;22.61;20.68;21.08;21.34;21.61;20.1;20.76;21.49;22.38;23.52;23.51;22.32;21.84;21.7;23.77;23.93;24.02;24.39;23.14;24.74;25.39;26.21;27.17;25.41;25.72;23.67;25.09;20.3;20.81;20.79;20.43;20.31;21.92;22.47;21.13;19.5;19.1;18.48;18.1;19.63;18.2;21.84;23.02;21.24;20.09;19.79;19.68;19.66;20.15;19.9;21.23;17.56;19.49;20.15;19.91;20.74;20.49;21.74;22.84;19.69;20.85;21.02;20.94;20.69;20.99;23.56;20.41;21.32;22.11;20.09;21.45;21.98;18.88;23.12;24.04;24.36;24.45;23.6;26.6;27.34;26.45;27.72;27.3;28.0;23.81;23.01;23.4;23.94;23.06;23.02;22.99;23.46;24.15;22.9;23.0;23.79;24.09;23.81;22.94;24.68;23.51;22.94;25.26;20.58;28.2;28.51;28.72;30.02;28.28;27.13;27.82;27.54;34.49;34.61;34.7;35.35;34.45;34.75;34.52;34.15;34.01;34.89;35.64;33.44;30.43;29.85;27.57;29.29;20.81;20.5;19.94;19.06;20.86;19.43;19.65;23.46;23.25;23.44;23.43;23.0;22.97;22.87;20.53;23.74;20.19;23.11;27.04;27.06;27.52;27.31;26.81;27.35;25.98;28.17 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;8;6;5;8;13;8;6;12;8;9;9;15;5;11;10;12;9;7;5;8;8;8;8;6;10;7;8;6;9;9;10;9;9;7;8;12;11;11;9;8;10;8;12;9 8;7;5;4;7;12;7;5;11;7;8;8;14;4;10;9;11;8;6;4;7;7;7;7;5;9;6;7;5;8;8;9;8;8;6;7;11;10;10;8;7;9;7;11;8 8;7;5;4;7;12;7;5;11;7;8;8;14;4;10;9;11;8;6;4;7;7;7;7;5;9;6;7;5;8;8;9;8;8;6;7;11;10;10;8;7;9;7;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;P;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 3IBH_A:ASP.23-.;3IBH_A:THR.24-.;3IBH_A:ALA.26-.;3IBH_A:GLY.27-.;3IBH_A:PRO.28-.;3IBH_A:TYR.29-.;3IBH_A:PRO.30-.;3IBH_A:ALA.31-.;3IBH_A:ARG.32-.;3IBH_A:VAL.33-.;3IBH_A:ILE.51-.;3IBH_A:LEU.53-.;3IBH_A:TRP.54-.;3IBH_A:GLY.56-.;3IBH_A:HIS.58-.;3IBH_A:LYS.59-.;3IBH_A:PHE.63-.;3IBH_A:ASN.67-.;3IBH_A:SER.69-.;3IBH_A:GLY.70-.;3IBH_A:THR.71-.;3IBH_A:VAL.72-.;3IBH_A:PRO.73-.;3IBH_A:VAL.74-.;3IBH_A:ALA.84-.;3IBH_A:GLU.85-.;3IBH_A:CYS.86-.;3IBH_A:THR.87-.;3IBH_A:ALA.88-.;3IBH_A:ILE.89-.;3IBH_A:ASN.117-.;3IBH_A:GLU.121-.;3IBH_A:LEU.125-.;3IBH_A:ASP.126-.;3IBH_A:SER.129-.;3IBH_A:VAL.130-.;3IBH_A:PHE.132-.;3IBH_A:HIS.133-.;3IBH_A:HIS.134-.;3IBH_A:LEU.139-.;3IBH_A:VAL.143-.;3IBH_A:GLU.144-.;3IBH_A:THR.187-.;3IBH_A:PHE.194-.;3IBH_A:ILE.197-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 24.56;30.42;31.99;32.68;29.29;27.86;25.51;23.96;22.56;24.0;24.48;26.28;26.14;24.23;24.36;27.06;28.61;30.83;32.07;32.11 24.559999465942383;30.420000076293945;31.989999771118164;32.68000030517578;29.290000915527344;27.85999870300293;25.510000228881836;23.959999084472656;22.559999465942383;24.0;24.479999542236328;26.280000686645508;26.14000129699707;24.23000144958496;24.35999870300293;27.059999465942383;28.610000610351562;30.829999923706055;32.06999969482422;32.1099967956543 23.270000457763672;22.780000686645508;22.640000343322754;22.610000610351562;22.43000030517578;23.3149995803833;23.3149995803833;23.559999465942383;23.440000534057617;23.934999465942383;23.979999542236328;24.110000610351562;24.519999504089355;24.135000228881836;23.84000015258789;24.1200008392334;26.280000686645508;27.299999237060547;29.290000915527344;24.70500087738037 False 20.0 20.0 0.0 0.1708905696868896 0.1782524585723877 2.1 0.2469 0.2081 2.67 0.49 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.25 5.77 1789.0 1.322952036424104 30.48723876189759 29.299999237060547 2.1 2.1 5.9 3IBH True 0.0388 False True 3IBH_GSH_B 3ibh 2009-07-15 dimeric X-RAY DIFFRACTION TRANSFERASE 8.5 2.1 3ibh__1__1.A_2.A__2.B 3ibh 1 artifact 27 17 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 2.B A 2 3ibh__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -23.713100000000004;32.2377;21.7028 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 11 27 17 2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;2.A_133_type:hydrogen_bonds__donortype:Nam__acceptortype:Nar__protisdon:False__sidechain:True;2.A_133_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_86_type:hydrogen_bonds__donortype:Nam__acceptortype:N3__protisdon:True__sidechain:False;2.A_32_type:hydrogen_bonds__donortype:Ng+__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_29_type:hydrophobic_contacts;2.A_29_type:hydrophobic_contacts;2.A_71_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;2.A_129_type:water_bridges__donortype:O3__acceptortype:O2__protisdon:True;2.A_129_type:water_bridges__donortype:O.co2__acceptortype:O3__protisdon:False;2.A_85_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;2.A_58_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_59_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_118_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_118_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_118_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 1.A;2.A A;A 1;1 233;233 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390;CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__Q12390 2.C A 3 2.A_133_114;2.A_129_110;2.A_85_66;2.A_32_13;2.A_29_10;2.A_86_67;2.A_59_40;2.A_71_52;2.A_58_39;2.A_72_53;1.A_118_99 1.A_118_99;1.A_122_103;2.A_24_5;2.A_27_8;2.A_28_9;2.A_29_10;2.A_30_11;2.A_32_13;2.A_53_34;2.A_58_39;2.A_59_40;2.A_70_51;2.A_71_52;2.A_72_53;2.A_73_54;2.A_84_65;2.A_85_66;2.A_86_67;2.A_87_68;2.A_121_102;2.A_126_107;2.A_129_110;2.A_133_114;2.A_139_120;2.A_143_124;2.A_144_125;2.A_194_175 15.0 2.97 18.0 2.4 23.0 ['O11,C1,CA1,N1', 'O12,C1,CA1,N1', 'O11,C1,CA1,CB1', 'O12,C1,CA1,CB1', 'CA1,CB1,CG1,CD1', 'N2,CA2,CB2,SG2', 'C2,CA2,CB2,SG2', 'C3,CA3,N3,C2'] ['55', '677', '439', '439', '367', '117', '116', '843'] ['91.77', '96.66', '83.00', '80.70', '63.01', '29.59', '70.50', '49.08'] ['33.38', '29.93', '29.43', '28.88', '31.90', '10.62', '26.39', '21.36'] ['9.27', '1.63', '0.03', '0.58', '1.95', '12.26', '20.24', '0.11'] ['1.82', '0.59', '3.64', '4.10', '1.09', '0.00', '0.00', '4.39'] ['-125.89', '57.09', '12.11', '-164.92', '-150.72', '-92.77', '144.97', '139.62'] ['O11,C1', 'OE1,CD1', 'O2,C2'] ['7201', '10000', '10000'] ['1.22', '1.23', '1.23'] ['0.03', '0.02', '0.02'] ['0.00', '0.00', '0.00'] ['2.65', '8.95', '7.96'] ['1.30', '1.41', '1.39'] ['CB1,CA1,N1', 'O12,C1,CA1', 'O12,C1,O11', 'CG1,CB1,CA1', 'CB1,CG1,CD1', 'CA2,CB2,SG2', 'O32,C3,CA3'] ['31', '639', '7200', '29', '372', '34', '303'] ['110.17', '113.38', '124.09', '113.84', '113.04', '114.19', '112.74'] ['2.62', '3.41', '2.27', '2.33', '2.23', '1.12', '3.47'] ['10.18', '0.01', '0.06', '9.00', '0.14', '1.68', '0.13'] ['6.08', '-2.55', '3.08', '-5.62', '2.75', '-4.25', '2.28'] ['126.10', '104.70', '131.08', '100.74', '119.18', '109.41', '120.68'] ['HA1', 'HG13'] ['2.43', '2.53'] ['0.54', '0.43'] ['3', '7'] Pass GSH -2099410 133 4WAB__B__GSH 0.954 0.155 47.63 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.208;0.164;0.155;0.158;0.184;0.203;0.214;0.225;0.186;0.224;0.165;0.157;0.142;0.19;0.179;0.168;0.157;0.111;0.19;0.123;0.125;0.126;0.108;0.233 0.018;-0.502;-0.521;-0.577;0.246;0.415;0.121;0.666;0.101;0.211;-0.061;-0.59;-0.458;0.213;0.174;-0.311;-0.59;-0.762;0.125;-0.673;-0.777;-0.63;-1.09;nan 0.928;0.984;0.976;0.954;0.985;0.987;0.954;0.965;0.976;0.969;0.97;0.971;0.983;0.941;0.989;0.981;0.95;0.975;0.969;0.985;0.978;0.983;0.969;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.32;41.08;44.9;40.12;42.02;42.42;76.9;80.63;82.34;43.96;48.72;49.15;50.9;45.89;44.0;43.04;51.71;44.86;44.75;45.94;44.29;41.53;42.94;50.26;42.5;41.07;39.19;48.1;40.94;43.69;42.55;47.83;40.01;40.62;41.83;42.34;42.68;42.54;43.31;41.37;40.82;45.33;41.67;38.42;44.72;41.66;46.82;48.1;36.33;35.95;44.48;43.06;41.61;48.84;48.44;43.55;44.53;44.42;44.45;44.27;43.61;62.2;70.85;81.16;67.06;40.75;43.11;49.36;50.1;38.85;39.77;40.87;40.85;36.78;36.27;44.71;48.13;35.87;44.37;45.01;50.06;40.89;38.0;38.27;39.13;38.95;38.89;53.09;53.64;54.86;47.66;38.99;38.54;42.37;44.62;44.93;39.74;33.86;35.11;45.46;46.96;32.46;41.82;40.36;44.67;45.07;36.46;35.17;37.65;46.02;48.74;47.02;34.26;38.53;38.61;36.08;36.53;36.94;37.67;44.64;45.48;43.92;46.19;50.69;46.19;56.45;43.37;54.91;52.14;56.4;56.4;55.69;51.47;48.83;55.17;54.33;54.21;43.33;45.71;46.5;53.76;47.7;42.81;39.82;42.01;48.16;39.83;53.43;52.33;41.35;52.91;43.11;61.34;58.57;44.5;61.67;57.34;55.81;51.69;46.24;49.14;55.56;44.82;48.76;53.22;58.61;49.3;44.06;41.28;42.09;46.76;48.74;57.88;51.98;63.39;48.41;38.22;38.7;47.94;40.42;43.24;48.74;52.75;44.99;45.84;42.43;37.65;60.31;45.17;37.0;49.36;54.0;37.04;44.18;34.87;44.95;42.38;47.1;44.15;37.26;37.92;53.3;63.85;40.54;72.86;72.4;74.81;75.52;75.56;70.73;72.14;67.46;55.36;52.74;57.63;57.85;47.16;48.93;47.08;51.03;59.87;60.92;62.88;63.02;59.99;55.73;56.83;61.74;74.87;90.78;97.62;95.33;96.75;88.07;92.36;71.01;68.18;66.48;61.76;74.21;76.38;85.21;82.59;94.48;78.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WAB_A:GLU.64-.;4WAB_A:ARG.65-.;4WAB_A:LEU.67-.;4WAB_A:ARG.68-.;4WAB_A:ALA.69-.;4WAB_A:HIS.70-.;4WAB_A:ARG.71-.;4WAB_A:ASN.72-.;4WAB_A:ASP.73-.;4WAB_A:GLU.75-.;4WAB_A:THR.76-.;4WAB_A:ARG.108-.;4WAB_A:HIS.111-.;4WAB_A:TYR.115-.;4WAB_A:PRO.122-.;4WAB_A:ILE.123-.;4WAB_A:ARG.124-.;4WAB_A:SER.125-.;4WAB_A:VAL.126-.;4WAB_A:THR.127-.;4WAB_A:TYR.128-.;4WAB_A:THR.129-.;4WAB_A:GLN.132-.;4WAB_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 47.4;43.5;47.27;51.72;56.17;42.49;38.77;50.08;51.58;49.75;48.89;37.12;39.54;57.0;53.08;29.13;45.93;53.26;57.83;51.99 47.400001525878906;43.5;47.27000045776367;51.720001220703125;56.16999816894531;42.4900016784668;38.77000045776367;50.08000183105469;51.58000183105469;49.75;48.88999938964844;37.119998931884766;39.540000915527344;57.0;53.08000183105469;29.130001068115234;45.93000030517578;53.26000213623047;57.82999801635742;51.9900016784668 45.84000015258789;47.82999801635742;49.75;52.06500053405762;47.33500099182129;50.09000015258789;51.58000183105469;48.34000205993652;44.9900016784668;48.93000030517578;48.7400016784668;48.7400016784668;47.400001525878906;48.75000190734863;50.08000183105469;48.81500053405762;46.72999954223633;44.5;44.45000076293945;44.51499938964844 False 20.0 20.0 0.0 0.1425168514251709 0.2656621932983398 2.7 0.24 0.18 2.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 3.11 1358.0 1.130634904898154 53.53423419160239 50.34499931335449 2.704 2.7 3.72 4WAB True 0.06 False False 4WAB_GSH_B 4wab 2014-08-29 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.704 4wab__1__1.A_2.A__1.B_1.C 4wab 1 holo 48 18 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.B;1.C A;A 2;3 4wab__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 11.917099999999998;49.24085;78.65715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 11 1.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;2.A_32_type:hydrophobic_contacts;2.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;2.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;2.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.C;2.D A;A 3;4 2.A_32_24;2.A_36_28;2.A_70_62;1.A_71_63;1.A_72_64;1.A_124_116;1.A_115_107;1.A_75_67 1.A_68_60;1.A_69_61;1.A_71_63;1.A_72_64;1.A_75_67;1.A_76_68;1.A_111_103;1.A_115_107;1.A_124_116;1.A_125_117;1.A_126_118;1.A_128_120;1.A_129_121;2.A_28_20;2.A_29_21;2.A_30_22;2.A_32_24;2.A_33_25;2.A_36_28;2.A_43_35;2.A_44_36;2.A_47_39;2.A_63_55;2.A_67_59;2.A_70_62 15.0 0.3 12.0 0.64 15.0 ['C3,CA3,N3,C2'] ['348'] ['41.62'] ['17.62'] ['0.96'] ['4.02'] ['-142.40'] Fail GSH -2099412 135 4WAB__B__GSH 0.954 0.155 47.63 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.208;0.164;0.155;0.158;0.184;0.203;0.214;0.225;0.186;0.224;0.165;0.157;0.142;0.19;0.179;0.168;0.157;0.111;0.19;0.123;0.125;0.126;0.108;0.233 0.018;-0.502;-0.521;-0.577;0.246;0.415;0.121;0.666;0.101;0.211;-0.061;-0.59;-0.458;0.213;0.174;-0.311;-0.59;-0.762;0.125;-0.673;-0.777;-0.63;-1.09;nan 0.928;0.984;0.976;0.954;0.985;0.987;0.954;0.965;0.976;0.969;0.97;0.971;0.983;0.941;0.989;0.981;0.95;0.975;0.969;0.985;0.978;0.983;0.969;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.32;41.08;44.9;40.12;42.02;42.42;76.9;80.63;82.34;43.96;48.72;49.15;50.9;45.89;44.0;43.04;51.71;44.86;44.75;45.94;44.29;41.53;42.94;50.26;42.5;41.07;39.19;48.1;40.94;43.69;42.55;47.83;40.01;40.62;41.83;42.34;42.68;42.54;43.31;41.37;40.82;45.33;41.67;38.42;44.72;41.66;46.82;48.1;36.33;35.95;44.48;43.06;41.61;48.84;48.44;43.55;44.53;44.42;44.45;44.27;43.61;62.2;70.85;81.16;67.06;40.75;43.11;49.36;50.1;38.85;39.77;40.87;40.85;36.78;36.27;44.71;48.13;35.87;44.37;45.01;50.06;40.89;38.0;38.27;39.13;38.95;38.89;53.09;53.64;54.86;47.66;38.99;38.54;42.37;44.62;44.93;39.74;33.86;35.11;45.46;46.96;32.46;41.82;40.36;44.67;45.07;36.46;35.17;37.65;46.02;48.74;47.02;34.26;38.53;38.61;36.08;36.53;36.94;37.67;44.64;45.48;43.92;46.19;50.69;46.19;56.45;43.37;54.91;52.14;56.4;56.4;55.69;51.47;48.83;55.17;54.33;54.21;43.33;45.71;46.5;53.76;47.7;42.81;39.82;42.01;48.16;39.83;53.43;52.33;41.35;52.91;43.11;61.34;58.57;44.5;61.67;57.34;55.81;51.69;46.24;49.14;55.56;44.82;48.76;53.22;58.61;49.3;44.06;41.28;42.09;46.76;48.74;57.88;51.98;63.39;48.41;38.22;38.7;47.94;40.42;43.24;48.74;52.75;44.99;45.84;42.43;37.65;60.31;45.17;37.0;49.36;54.0;37.04;44.18;34.87;44.95;42.38;47.1;44.15;37.26;37.92;53.3;63.85;40.54;72.86;72.4;74.81;75.52;75.56;70.73;72.14;67.46;55.36;52.74;57.63;57.85;47.16;48.93;47.08;51.03;59.87;60.92;62.88;63.02;59.99;55.73;56.83;61.74;74.87;90.78;97.62;95.33;96.75;88.07;92.36;71.01;68.18;66.48;61.76;74.21;76.38;85.21;82.59;94.48;78.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WAB_A:GLU.64-.;4WAB_A:ARG.65-.;4WAB_A:LEU.67-.;4WAB_A:ARG.68-.;4WAB_A:ALA.69-.;4WAB_A:HIS.70-.;4WAB_A:ARG.71-.;4WAB_A:ASN.72-.;4WAB_A:ASP.73-.;4WAB_A:GLU.75-.;4WAB_A:THR.76-.;4WAB_A:ARG.108-.;4WAB_A:HIS.111-.;4WAB_A:TYR.115-.;4WAB_A:PRO.122-.;4WAB_A:ILE.123-.;4WAB_A:ARG.124-.;4WAB_A:SER.125-.;4WAB_A:VAL.126-.;4WAB_A:THR.127-.;4WAB_A:TYR.128-.;4WAB_A:THR.129-.;4WAB_A:GLN.132-.;4WAB_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 47.4;43.5;47.27;51.72;56.17;42.49;38.77;50.08;51.58;49.75;48.89;37.12;39.54;57.0;53.08;29.13;45.93;53.26;57.83;51.99 47.400001525878906;43.5;47.27000045776367;51.720001220703125;56.16999816894531;42.4900016784668;38.77000045776367;50.08000183105469;51.58000183105469;49.75;48.88999938964844;37.119998931884766;39.540000915527344;57.0;53.08000183105469;29.130001068115234;45.93000030517578;53.26000213623047;57.82999801635742;51.9900016784668 45.84000015258789;47.82999801635742;49.75;52.06500053405762;47.33500099182129;50.09000015258789;51.58000183105469;48.34000205993652;44.9900016784668;48.93000030517578;48.7400016784668;48.7400016784668;47.400001525878906;48.75000190734863;50.08000183105469;48.81500053405762;46.72999954223633;44.5;44.45000076293945;44.51499938964844 False 20.0 20.0 0.0 0.1425168514251709 0.2656621932983398 2.7 0.24 0.18 2.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 3.11 1358.0 1.130634904898154 53.53423419160239 50.34499931335449 2.704 2.7 3.72 4WAB True 0.06 False False 4WAB_GSH_B 4wab 2014-08-29 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.704 4wab__1__2.A_3.A__2.B_2.C 4wab 1 holo 48 18 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.B;2.C A;A 2;3 4wab__1__2.B 2 B GSH SMALLMOLECULE cofactor 11 -5.24235;60.80174999999999;78.65715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 11 2.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;2.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;2.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;2.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;3.A_32_type:hydrophobic_contacts;3.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;3.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 2.C;3.D A;A 3;4 3.A_32_24;3.A_36_28;3.A_70_62;2.A_71_63;2.A_72_64;2.A_124_116;2.A_115_107;2.A_75_67 2.A_68_60;2.A_69_61;2.A_71_63;2.A_72_64;2.A_75_67;2.A_76_68;2.A_111_103;2.A_115_107;2.A_124_116;2.A_125_117;2.A_126_118;2.A_128_120;2.A_129_121;3.A_28_20;3.A_29_21;3.A_30_22;3.A_32_24;3.A_33_25;3.A_36_28;3.A_43_35;3.A_44_36;3.A_47_39;3.A_63_55;3.A_67_59;3.A_70_62 15.0 0.3 12.0 0.64 15.0 ['C3,CA3,N3,C2'] ['348'] ['41.62'] ['17.62'] ['0.96'] ['4.02'] ['-142.40'] Fail GSH -2099414 137 4WAB__B__GSH 0.954 0.155 47.63 1.0 20.0 1.0 A 201.0 B 2.0 . True 0.208;0.164;0.155;0.158;0.184;0.203;0.214;0.225;0.186;0.224;0.165;0.157;0.142;0.19;0.179;0.168;0.157;0.111;0.19;0.123;0.125;0.126;0.108;0.233 0.018;-0.502;-0.521;-0.577;0.246;0.415;0.121;0.666;0.101;0.211;-0.061;-0.59;-0.458;0.213;0.174;-0.311;-0.59;-0.762;0.125;-0.673;-0.777;-0.63;-1.09;nan 0.928;0.984;0.976;0.954;0.985;0.987;0.954;0.965;0.976;0.969;0.97;0.971;0.983;0.941;0.989;0.981;0.95;0.975;0.969;0.985;0.978;0.983;0.969;0.887 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 41.32;41.08;44.9;40.12;42.02;42.42;76.9;80.63;82.34;43.96;48.72;49.15;50.9;45.89;44.0;43.04;51.71;44.86;44.75;45.94;44.29;41.53;42.94;50.26;42.5;41.07;39.19;48.1;40.94;43.69;42.55;47.83;40.01;40.62;41.83;42.34;42.68;42.54;43.31;41.37;40.82;45.33;41.67;38.42;44.72;41.66;46.82;48.1;36.33;35.95;44.48;43.06;41.61;48.84;48.44;43.55;44.53;44.42;44.45;44.27;43.61;62.2;70.85;81.16;67.06;40.75;43.11;49.36;50.1;38.85;39.77;40.87;40.85;36.78;36.27;44.71;48.13;35.87;44.37;45.01;50.06;40.89;38.0;38.27;39.13;38.95;38.89;53.09;53.64;54.86;47.66;38.99;38.54;42.37;44.62;44.93;39.74;33.86;35.11;45.46;46.96;32.46;41.82;40.36;44.67;45.07;36.46;35.17;37.65;46.02;48.74;47.02;34.26;38.53;38.61;36.08;36.53;36.94;37.67;44.64;45.48;43.92;46.19;50.69;46.19;56.45;43.37;54.91;52.14;56.4;56.4;55.69;51.47;48.83;55.17;54.33;54.21;43.33;45.71;46.5;53.76;47.7;42.81;39.82;42.01;48.16;39.83;53.43;52.33;41.35;52.91;43.11;61.34;58.57;44.5;61.67;57.34;55.81;51.69;46.24;49.14;55.56;44.82;48.76;53.22;58.61;49.3;44.06;41.28;42.09;46.76;48.74;57.88;51.98;63.39;48.41;38.22;38.7;47.94;40.42;43.24;48.74;52.75;44.99;45.84;42.43;37.65;60.31;45.17;37.0;49.36;54.0;37.04;44.18;34.87;44.95;42.38;47.1;44.15;37.26;37.92;53.3;63.85;40.54;72.86;72.4;74.81;75.52;75.56;70.73;72.14;67.46;55.36;52.74;57.63;57.85;47.16;48.93;47.08;51.03;59.87;60.92;62.88;63.02;59.99;55.73;56.83;61.74;74.87;90.78;97.62;95.33;96.75;88.07;92.36;71.01;68.18;66.48;61.76;74.21;76.38;85.21;82.59;94.48;78.87 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 10;12;9;12;6;11;12;9;9;10;8;12;11;13;8;9;12;7;8;8;13;8;10;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 9;11;8;11;5;10;11;8;8;9;7;11;10;12;7;8;11;6;7;7;12;7;9;41 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;M L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;N ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['Ligand'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4WAB_A:GLU.64-.;4WAB_A:ARG.65-.;4WAB_A:LEU.67-.;4WAB_A:ARG.68-.;4WAB_A:ALA.69-.;4WAB_A:HIS.70-.;4WAB_A:ARG.71-.;4WAB_A:ASN.72-.;4WAB_A:ASP.73-.;4WAB_A:GLU.75-.;4WAB_A:THR.76-.;4WAB_A:ARG.108-.;4WAB_A:HIS.111-.;4WAB_A:TYR.115-.;4WAB_A:PRO.122-.;4WAB_A:ILE.123-.;4WAB_A:ARG.124-.;4WAB_A:SER.125-.;4WAB_A:VAL.126-.;4WAB_A:THR.127-.;4WAB_A:TYR.128-.;4WAB_A:THR.129-.;4WAB_A:GLN.132-.;4WAB_C:LVJ..-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 20.0 20.0 0.0 False 47.4;43.5;47.27;51.72;56.17;42.49;38.77;50.08;51.58;49.75;48.89;37.12;39.54;57.0;53.08;29.13;45.93;53.26;57.83;51.99 47.400001525878906;43.5;47.27000045776367;51.720001220703125;56.16999816894531;42.4900016784668;38.77000045776367;50.08000183105469;51.58000183105469;49.75;48.88999938964844;37.119998931884766;39.540000915527344;57.0;53.08000183105469;29.130001068115234;45.93000030517578;53.26000213623047;57.82999801635742;51.9900016784668 45.84000015258789;47.82999801635742;49.75;52.06500053405762;47.33500099182129;50.09000015258789;51.58000183105469;48.34000205993652;44.9900016784668;48.93000030517578;48.7400016784668;48.7400016784668;47.400001525878906;48.75000190734863;50.08000183105469;48.81500053405762;46.72999954223633;44.5;44.45000076293945;44.51499938964844 False 20.0 20.0 0.0 0.1425168514251709 0.2656621932983398 2.7 0.24 0.18 2.21 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.72 3.11 1358.0 1.130634904898154 53.53423419160239 50.34499931335449 2.704 2.7 3.72 4WAB True 0.06 False False 4WAB_GSH_B 4wab 2014-08-29 trimeric X-RAY DIFFRACTION ISOMERASE 6.7 2.704 4wab__1__1.A_3.A__3.B_3.C 4wab 1 holo 48 18 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 3.B;3.C A;A 2;3 4wab__1__3.B 3 B GSH SMALLMOLECULE cofactor 11 -6.67475;40.1607;78.65715 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[H] 307.0838062640005 -2.206099999999997 6.0 8.0 0.0 20.0 False False True True 8 25 11 3.A_75_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;3.A_115_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;3.A_115_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_71_type:hydrogen_bonds__donortype:Ng+__acceptortype:N3__protisdon:True__sidechain:True;3.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_71_type:salt_bridges__lig_group:carboxylate__protispos:True;3.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:True;3.A_124_type:hydrogen_bonds__donortype:Ng+__acceptortype:O2__protisdon:True__sidechain:True;1.A_32_type:hydrophobic_contacts;1.A_70_type:water_bridges__donortype:Nar__acceptortype:N3__protisdon:True;1.A_36_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 1.A;3.A A;A 1;1 178;178 CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684;CATH__1.20.120.550,SCOP2B__8073547,Pfam__PF01124,UniProt__Q16873,UniProt__O14684 3.C;1.D A;A 3;4 1.A_70_62;1.A_32_24;1.A_36_28;3.A_115_107;3.A_124_116;3.A_72_64;3.A_75_67;3.A_71_63 1.A_28_20;1.A_29_21;1.A_30_22;1.A_32_24;1.A_33_25;1.A_36_28;1.A_43_35;1.A_44_36;1.A_47_39;1.A_63_55;1.A_67_59;1.A_70_62;3.A_68_60;3.A_69_61;3.A_71_63;3.A_72_64;3.A_75_67;3.A_76_68;3.A_111_103;3.A_115_107;3.A_124_116;3.A_125_117;3.A_126_118;3.A_128_120;3.A_129_121 15.0 0.3 12.0 0.64 15.0 ['C3,CA3,N3,C2'] ['348'] ['41.62'] ['17.62'] ['0.96'] ['4.02'] ['-142.40'] Fail GSH -2100856 79 7DWG__B__GSH 0.793 0.148 43.53 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.07;0.083;0.084;0.086;0.069;0.104;0.153;0.122;0.172;0.194;0.171;0.1;0.196;0.203;0.209;0.176;0.096;0.052;0.069;0.092;0.108;0.129;0.124;0.073;0.097;0.111;0.115;0.143;0.183;0.128;0.173;0.158;0.126;0.25;0.075;0.135 -0.507;-0.127;-0.176;-0.003;-0.498;0.15;1.209;0.888;1.458;1.301;1.973;-0.402;1.518;2.767;2.169;0.717;-0.034;-0.873;-0.534;-0.598;-0.347;0.85;0.62;-0.548;-0.005;0.486;-0.181;0.9;2.243;0.888;2.027;1.671;0.836;2.233;-0.332;1.255 0.936;0.966;0.936;0.9;0.963;0.964;0.948;0.964;0.928;0.948;0.959;0.93;0.902;0.91;0.855;0.849;0.922;0.96;0.947;0.928;0.937;0.911;0.953;0.981;0.968;0.981;0.959;0.971;0.946;0.973;0.961;0.91;0.943;0.858;0.948;0.95 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 32.06;31.79;34.93;31.6;34.0;34.01;33.67;37.17;35.4;36.04;39.21;40.09;32.55;32.87;36.59;33.78;35.11;36.35;37.11;33.51;39.9;40.94;40.77;41.73;43.59;43.83;46.34;35.36;34.29;35.87;33.68;39.61;38.39;41.01;38.26;42.21;38.14;36.92;41.64;40.11;39.71;33.94;33.85;32.76;31.64;38.07;35.93;35.97;31.91;29.7;31.6;29.14;33.93;29.74;30.4;30.31;28.99;28.11;31.29;33.82;33.68;27.72;29.61;30.17;29.95;30.87;34.07;37.29;37.44;39.33;41.54;40.63;28.66;29.51;26.53;26.87;33.56;45.43;26.16;26.04;22.52;24.62;26.36;31.82;31.18;35.61;35.19;35.97;36.69;23.02;22.99;24.55;25.04;24.21;24.32;24.84;25.42;37.02;37.96;41.96;42.4;39.23;40.62;41.03;41.39;41.04;44.08;43.54;45.45;45.57;47.29;51.71;50.49;56.05;46.85;46.62;49.11;46.17;48.9;46.96;50.29;47.08;49.55;49.29;48.69;50.49;49.76;55.01;46.53;45.06;45.1;45.36;43.8;44.51;44.94;44.26;40.09;40.7;38.36;42.38;38.75;40.3;38.43;38.48;40.99;31.77;33.56;34.75;35.88;30.75;32.15;31.06;29.84;33.17;32.09;32.07;35.2;32.63;33.17;31.75;31.45;32.11;31.46;28.93;29.66;34.99;34.34;37.63;37.68;37.45;38.16;42.02;44.5;45.94;34.44;36.17;31.63;29.83;35.52;41.03;40.75;43.74;45.2;34.15;33.13;32.56;34.86;35.67;41.02;35.17;45.97;29.89;30.78;29.65;29.95;29.73;29.3;30.48;25.98;26.34;30.63;29.06;28.07;30.39;28.4;29.46;28.43;25.41;26.97;25.63;28.27;27.23;30.24;25.38;25.5;25.47;27.58;28.42;27.31;27.02;26.44;25.81;30.26;29.52;34.45;34.4;34.97;26.27;27.12;25.36;24.63;30.08;29.17;25.75;23.91;25.45;27.03;28.53;35.49;38.53;33.89;23.26;22.61;22.99;22.28;24.73;24.28;24.53;22.05;22.57;23.56;22.43;26.18;22.68;24.58;24.51;33.01;33.66;32.58;33.07;40.34;40.73;38.32;30.32;31.46;32.54;31.43;33.57;35.48;32.77;37.08;36.15;37.84;42.29;39.22;45.66;54.73;63.19;65.89;61.74;68.55;25.06;27.43;30.83;30.58;29.7;31.29;35.04;34.32;37.09;36.14;34.44;38.41;37.37;38.98;45.16;44.64;43.01;48.93;43.48;44.85;45.15;42.54;45.39;48.35;48.05;52.96 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 13;5;12;15;8;7;8;12;7;12;9;10;9;9;7;10;9;9;13;10;10;9;8;8;9;6;10;7;9;8;9;8;8;12;15;13 12;4;11;14;7;6;7;11;6;11;8;9;8;8;6;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;7;7;11;14;12 12;4;11;14;7;6;7;11;6;11;8;9;8;8;6;9;8;8;12;9;9;8;7;7;8;5;9;6;8;7;8;7;7;11;14;12 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DWG_A:TYR.13-.;7DWG_A:GLY.14-.;7DWG_A:PHE.15-.;7DWG_A:TRP.16-.;7DWG_A:PRO.17-.;7DWG_A:SER.18-.;7DWG_A:PRO.19-.;7DWG_A:PHE.20-.;7DWG_A:SER.21-.;7DWG_A:ARG.23-.;7DWG_A:ILE.24-.;7DWG_A:GLU.40-.;7DWG_A:ASP.41-.;7DWG_A:LEU.42-.;7DWG_A:SER.43-.;7DWG_A:LYS.45-.;7DWG_A:LEU.49-.;7DWG_A:ASN.53-.;7DWG_A:TYR.56-.;7DWG_A:LYS.57-.;7DWG_A:LYS.58-.;7DWG_A:ILE.59-.;7DWG_A:PRO.60-.;7DWG_A:VAL.61-.;7DWG_A:ILE.69-.;7DWG_A:ALA.70-.;7DWG_A:GLU.71-.;7DWG_A:SER.72-.;7DWG_A:LEU.73-.;7DWG_A:VAL.74-.;7DWG_A:ILE.75-.;7DWG_A:VAL.107-.;7DWG_A:VAL.110-.;7DWG_A:ARG.114-.;7DWG_A:TRP.167-.;7DWG_A:TYR.214-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 36.32;37.33;32.81;36.09;30.55;38.08;40.09;43.94;45.59;40.95;46.12;44.85;40.56;45.76;53.9;46.69;48.16;52.5;56.37;53.84;43.58;43.58;44.79;45.7;45.7;48.1;48.1;49.14;55.34;54.91;54.91;64.68;56.03;57.79;57.79 36.31999969482422;37.32999801635742;32.80999755859375;36.09000015258789;30.549999237060547;38.08000183105469;40.09000015258789;43.94000244140625;45.59000015258789;40.95000076293945;46.119998931884766;44.849998474121094;40.560001373291016;45.76000213623047;53.900001525878906;46.689998626708984;48.15999984741211;52.5;56.369998931884766;53.84000015258789;43.58000183105469;43.58000183105469;44.790000915527344;45.70000076293945;45.70000076293945;48.099998474121094;48.099998474121094;49.13999938964844;55.34000015258789;54.90999984741211;54.90999984741211;64.68000030517578;56.029998779296875;57.790000915527344;57.790000915527344 34.900001525878906;34.10999870300293;33.97999954223633;32.77000045776367;32.59499931335449;34.95500183105469;35.59499931335449;37.654998779296875;40.62999725341797;38.6099967956543;40.760000228881836;41.005001068115234;40.420000076293945;39.9950008392334;38.07500076293945;43.78499984741211;43.885000228881836;44.94000244140625;45.510000228881836;45.970001220703125;33.88999938964844;35.189998626708984;34.400001525878906;36.1299991607666;35.52000045776367;34.86000061035156;34.86000061035156;36.94000053405762;40.95000076293945;41.72999954223633;37.880001068115234;40.760000228881836;44.10000228881836;43.77000045776367;43.885000228881836 False 35.0 20.0 0.0 0.1802468299865722 0.1879374980926513 1.67 0.2247 0.2073 9.92 0.95 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.85 11.32 1911.0 1.5183938833549393 35.41619576015503 33.16999816894531 1.67 1.67 ? 7DWG True 0.0174 False False 7DWG_GSH_B 7dwg 2021-01-17 monomeric X-RAY DIFFRACTION TRANSFERASE 7.4 1.67 7dwg__1__1.A__1.B 7dwg 1 artifact 20 13 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.B A 2 7dwg__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -7.632250000000001;-6.4346000000000005;-37.5141 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 7 20 13 1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_59_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_59_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_71_type:hydrogen_bonds__donortype:N3__acceptortype:O2__protisdon:False__sidechain:True;1.A_71_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_72_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_20_type:hydrophobic_contacts;1.A_58_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_58_type:water_bridges__donortype:N3__acceptortype:O2__protisdon:True;1.A_58_type:water_bridges__donortype:N3__acceptortype:N3__protisdon:True;1.A_45_type:water_bridges__donortype:N3__acceptortype:O.co2__protisdon:True;1.A_45_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.A A 1 225 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R087 1.C A 3 1.A_58_50;1.A_73_65;1.A_71_63;1.A_20_12;1.A_45_37;1.A_72_64;1.A_59_51 1.A_15_7;1.A_18_10;1.A_19_11;1.A_20_12;1.A_21_13;1.A_23_15;1.A_42_34;1.A_45_37;1.A_49_41;1.A_56_48;1.A_57_49;1.A_58_50;1.A_59_51;1.A_60_52;1.A_70_62;1.A_71_63;1.A_72_64;1.A_73_65;1.A_75_67;1.A_214_206 15.0 1.4 18.0 0.86 23.0 ['CA1,CB1,CG1,CD1', 'O31,C3,CA3,N3', 'O32,C3,CA3,N3'] ['367', '285', '285'] ['64.47', '111.64', '111.14'] ['36.30', '44.52', '44.49'] ['0.06', '3.13', '0.62'] ['3.81', '1.40', '2.46'] ['155.53', '-143.78', '37.21'] ['O12,C1', 'O2,C2', 'O32,C3'] ['7199', '10000', '9831'] ['1.30', '1.23', '1.30'] ['0.03', '0.02', '0.03'] ['0.00', '0.00', '0.00'] ['-3.40', '-2.68', '-2.67'] ['1.19', '1.18', '1.21'] Fail GSH -2101266 489 7DW4__B__GSH 0.765 0.399 41.9 1.0 20.0 1.0 A 301.0 B 2.0 . True 0.123;0.058;0.072;0.06;0.057;0.052;0.066;0.089;0.09;0.082;0.075;0.096;0.085;0.135;0.108;0.094;0.094;0.141;0.129;0.116;0.09;0.067;0.081;0.067;0.064;0.073;0.067;0.043;0.074;0.066;0.069;0.076;0.078;0.091;0.062;0.062;0.061;0.093;0.198;0.059;0.087;0.077;0.092 1.027;-0.497;-0.252;-0.627;-0.645;-0.723;-0.446;0.244;0.12;-0.166;-0.552;0.216;-0.117;0.265;-0.153;0.245;0.154;1.258;0.823;-0.07;0.04;-0.66;-0.218;-0.436;-0.941;-0.791;-0.398;-0.954;-0.36;-0.709;-0.155;-0.649;-0.201;0.063;-0.721;-0.835;-0.642;0.371;1.576;-0.708;0.314;-0.137;0.093 0.908;0.941;0.937;0.947;0.949;0.981;0.984;0.955;0.977;0.977;0.959;0.954;0.92;0.718;0.896;0.861;0.951;0.777;0.765;0.886;0.919;0.952;0.942;0.953;0.959;0.954;0.97;0.982;0.967;0.961;0.975;0.949;0.993;0.974;0.977;0.967;0.977;0.95;0.811;0.975;0.929;0.919;0.906 1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0;1.0 26.13;29.24;29.95;25.28;30.3;39.72;40.84;39.8;28.28;28.34;28.57;26.37;28.26;29.55;29.09;26.87;32.51;29.35;29.05;32.14;34.23;30.3;25.89;29.4;27.5;28.27;28.27;25.4;27.93;26.08;26.71;28.57;28.68;27.51;27.91;27.58;31.27;32.25;24.01;23.85;23.21;23.24;27.25;25.26;24.65;23.55;21.18;22.73;24.51;22.47;24.63;21.12;24.77;23.01;22.11;22.68;25.23;26.8;27.93;27.71;31.68;29.52;22.38;26.13;21.94;23.14;24.56;23.67;22.14;22.73;25.74;22.06;23.29;25.98;26.09;27.58;29.63;21.7;24.51;22.44;22.77;23.07;25.17;20.75;22.46;23.23;21.35;24.08;22.63;22.57;22.53;24.68;24.79;30.18;23.5;32.16;28.8;32.23;30.15;32.79;39.76;43.28;37.26;30.44;31.5;32.98;30.47;32.66;37.12;42.1;43.8;33.79;26.08;27.54;37.24;40.85;30.06;34.99;30.77;38.85;34.85;35.69;38.44;39.95;39.52;43.96;42.8;37.91;39.46;37.95;42.12;39.93;41.82;44.98;46.09;42.07;39.34;42.42;45.28;49.17;44.21;45.23;38.8;39.77;42.94;42.56;43.94;38.1;35.57;40.5;37.94;40.14;35.77;43.45;44.9;36.59;42.14;43.99;38.82;42.09;38.86;37.62;36.1;39.46;36.44;33.1;34.48;32.65;34.55;35.48;34.61;33.44;31.66;32.49;29.74;30.12;30.94;30.96;28.73;28.62;28.33;25.63;28.58;29.36;25.01;26.99;24.22;29.45;27.12;30.9;30.86;29.14;32.26;35.37;35.88;41.7;29.29;29.03;26.81;25.58;29.73;31.24;35.24;31.75;36.48;24.31;20.88;25.47;28.1;22.42;24.95;31.33;25.33;25.16;24.63;23.62;22.79;21.32;20.39;25.74;26.51;26.73;26.51;26.6;27.71;28.75;28.13;25.79;27.11;26.6;24.81;32.92;27.41;34.35;26.09;24.56;26.98;26.54;23.42;28.49;23.33;23.95;20.19;22.11;27.75;25.28;26.44;32.94;30.3;21.41;23.21;23.39;23.94;24.73;23.08;22.24;25.17;24.63;24.77;22.71;25.27;23.6;28.56;23.27;22.41;21.95;21.53;21.64;24.22;24.04;23.25;24.21;22.59;21.71;22.46;24.43;25.04;23.16;21.4;22.03;22.32;24.9;22.08;26.45;24.19;27.53;25.86;29.23;30.43;27.53;27.49;28.73;27.8;31.08;30.76;36.05;29.67;30.4;33.46;36.13;38.86;34.0;39.2;39.03;47.0;45.3;45.04;52.76;21.03;21.86;26.14;24.58;21.01;23.9;22.41;24.44;22.6;25.69;23.98;26.13;26.97;30.3;27.41;26.91;26.17;28.17;24.37;28.26;26.23;22.78;23.06;29.76;23.68;37.1;38.22;42.33;46.04;41.14;41.07;43.34;41.26;44.78;42.25;43.34;48.69;51.05;53.31;55.77;48.57;48.39;49.16;45.76 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;. 9;5;6;15;8;7;8;12;8;9;12;8;9;10;10;8;9;5;7;10;7;9;9;11;10;10;8;8;8;9;7;10;7;9;8;9;9;12;12;12;15;12;9 8;4;5;14;7;6;7;11;7;8;11;7;8;9;9;7;8;4;6;9;6;8;8;10;9;9;7;7;7;8;6;9;6;8;7;8;8;11;11;11;14;11;8 8;4;5;14;7;6;7;11;7;8;11;7;8;9;9;7;8;4;6;9;6;8;8;10;9;9;7;7;7;8;6;9;6;8;7;8;8;11;11;11;14;11;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 7DW4_A:LEU.15-.;7DW4_A:GLY.16-.;7DW4_A:ALA.17-.;7DW4_A:TRP.18-.;7DW4_A:PRO.19-.;7DW4_A:SER.20-.;7DW4_A:PRO.21-.;7DW4_A:PHE.22-.;7DW4_A:VAL.23-.;7DW4_A:MET.24-.;7DW4_A:ARG.25-.;7DW4_A:PRO.26-.;7DW4_A:LEU.40-.;7DW4_A:GLU.41-.;7DW4_A:GLU.42-.;7DW4_A:THR.43-.;7DW4_A:LEU.44-.;7DW4_A:GLY.45-.;7DW4_A:SER.46-.;7DW4_A:LYS.47-.;7DW4_A:SER.48-.;7DW4_A:LEU.51-.;7DW4_A:ASN.55-.;7DW4_A:HIS.58-.;7DW4_A:LYS.59-.;7DW4_A:LYS.60-.;7DW4_A:THR.61-.;7DW4_A:PRO.62-.;7DW4_A:VAL.63-.;7DW4_A:ILE.71-.;7DW4_A:CYS.72-.;7DW4_A:GLU.73-.;7DW4_A:SER.74-.;7DW4_A:LEU.75-.;7DW4_A:VAL.76-.;7DW4_A:ILE.77-.;7DW4_A:ASP.110-.;7DW4_A:PHE.114-.;7DW4_A:ARG.118-.;7DW4_A:PHE.172-.;7DW4_A:TRP.175-.;7DW4_A:PHE.222-.;7DW4_A:LEU.226-. 0.0 0.0 0.0 0.0 0.0 False False B . 2.0 35.0 20.0 0.0 False 41.09;31.36;29.67;24.83;32.51;40.99;43.31;43.22;45.68;40.89;46.58;41.34;49.08;41.43;63.34;37.83;38.08;43.49;50.43;52.77;49.34;49.34;37.67;49.22;49.22;52.01;52.01;49.1;55.92;49.75;49.75;76.04;45.43;45.72;45.72 41.09000015258789;31.35999870300293;29.670000076293945;24.829999923706055;32.5099983215332;40.9900016784668;43.30999755859375;43.220001220703125;45.68000030517578;40.88999938964844;46.58000183105469;41.34000015258789;49.08000183105469;41.43000030517578;63.34000015258789;37.82999801635742;38.08000183105469;43.4900016784668;50.43000030517578;52.77000045776367;49.34000015258789;49.34000015258789;37.66999816894531;49.220001220703125;49.220001220703125;52.0099983215332;52.0099983215332;49.099998474121094;55.92000198364258;49.75;49.75;76.04000091552734;45.43000030517578;45.720001220703125;45.720001220703125 27.71000099182129;27.530000686645508;25.630001068115234;26.09000015258789;25.30500030517578;27.530000686645508;29.59500026702881;31.240001678466797;32.5099983215332;29.520000457763672;29.549999237060547;29.670000076293945;29.640000343322754;29.09000015258789;29.53499984741211;30.940000534057617;32.5099983215332;35.6299991607666;37.82999801635742;37.885000228881836;27.260000228881836;28.34000015258789;28.100000381469727;26.799999237060547;27.25;29.520000457763672;30.780000686645508;28.83500099182129;31.35999870300293;28.454999923706055;29.670000076293945;32.13999938964844;31.519999504089355;31.090001106262207;31.35999870300293 False 35.0 20.0 0.0 0.2203555107116699 0.2278854846954345 1.57 0.2268 0.2195 11.64 0.46 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 99.35 3.64 1927.0 1.580705081594171 35.385557973452904 33.08000183105469 1.57 1.57 ? 7DW4 True 0.0073 False False 7DW4_GSH_B 7dw4 2021-01-15 monomeric X-RAY DIFFRACTION TRANSFERASE 7.4 1.57 7dw4__1__1.A__1.B 7dw4 1 artifact 25 12 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.B A 2 7dw4__1__1.B 1 B GSH SMALLMOLECULE cofactor 11 -1.0227000000000002;88.23254999999999;4.330599999999999 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 25 12 1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_61_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.A_73_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_73_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_74_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_17_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_22_type:hydrophobic_contacts;1.A_22_type:hydrophobic_contacts;1.A_60_type:hydrophobic_contacts;1.A_42_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.A_75_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_47_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.A A 1 235 Pfam__PF02798,Pfam__PF13410,UniProt__A0A4Y5R032 1.C A 3 1.A_17_8;1.A_22_13;1.A_60_51;1.A_74_65;1.A_61_52;1.A_42_33;1.A_75_66;1.A_47_38;1.A_73_64 1.A_16_7;1.A_17_8;1.A_18_9;1.A_19_10;1.A_20_11;1.A_21_12;1.A_22_13;1.A_23_14;1.A_25_16;1.A_42_33;1.A_43_34;1.A_46_37;1.A_47_38;1.A_51_42;1.A_59_50;1.A_60_51;1.A_61_52;1.A_62_53;1.A_72_63;1.A_73_64;1.A_74_65;1.A_75_66;1.A_77_68;1.A_110_101;1.A_118_109 15.0 1.31 18.0 1.67 23.0 ['O12,C1,CA1,N1', 'OE1,CD1,CG1,CB1', 'N2,CD1,CG1,CB1', 'O2,C2,CA2,N2', 'N3,C2,CA2,N2', 'N2,CA2,CB2,SG2'] ['677', '2242', '2112', '3406', '3314', '117'] ['118.53', '91.87', '89.55', '48.15', '47.56', '111.51'] ['49.15', '30.60', '31.26', '23.57', '23.88', '18.57'] ['0.52', '0.06', '1.27', '0.23', '0.15', '6.14'] ['4.58', '0.71', '0.90', '3.14', '3.41', '2.56'] ['-25.74', '-136.12', '46.46', '-116.23', '65.31', '178.90'] ['O12,C1', 'O32,C3'] ['7199', '9831'] ['1.30', '1.30'] ['0.03', '0.03'] ['0.00', '0.00'] ['-2.54', '-2.44'] ['1.22', '1.22'] ['CB1,CG1,CD1', 'OE1,CD1,CG1', 'CG1,CD1,N2'] ['372', '2669', '471'] ['113.04', '122.02', '115.83'] ['2.23', '1.83', '1.73'] ['0.02', '0.53', '1.24'] ['2.17', '-4.97', '3.72'] ['117.88', '112.93', '122.28'] ['HG13', 'HG13', 'O2', 'O2', 'HB13', 'HB13', 'HA1'] ['1.55', '2.32', '1.93', '2.64', '2.36', '2.55', '1.96'] ['0.88', '0.52', '0.68', '0.45', '0.60', '0.41', '0.47'] ['1', '15', '3', '27', '5', '35', '24'] yes 0.0 7.0 Fail GSH -2113846 260 4KDX__C__GSH 0.964 0.068 17.72 1.0 20.0 1.0 A 301.0 C 2.0 . True 0.067;0.056;0.053;0.049;0.059;0.044;0.094;0.082;0.055;0.052;0.112;0.084;0.064;0.039;0.039;0.036;0.06;0.047;0.204;0.053;0.045;0.04;0.042;0.072;0.07;0.078;0.053;0.078;0.07;0.061;0.067;0.089;0.073;0.076;0.084;0.049;0.068;0.07;0.07;0.071;0.123;0.129;0.074;0.074;0.06;0.033;0.054;0.045;0.052;0.043;0.051;0.069;0.053 -0.406;-0.376;-0.98;-0.675;-0.399;-0.722;0.564;-0.01;-0.722;-0.817;0.069;0.238;-0.203;-0.762;-0.906;-0.83;-0.413;-0.721;2.47;-0.674;-0.762;-0.864;-0.825;-0.182;-0.225;0.014;-0.788;0.314;-0.595;-0.366;-0.315;0.22;-0.2;-0.091;-0.168;-0.637;-0.295;0.018;-0.089;-0.274;0.554;1.226;-0.392;-0.081;-0.611;-1.011;-0.572;-0.887;-0.556;-0.743;-0.91;-0.34;-0.549 0.976;0.992;0.975;0.973;0.973;0.985;0.978;0.983;0.984;0.98;0.986;0.99;0.981;0.987;0.983;0.986;0.977;0.983;0.882;0.971;0.988;0.984;0.982;0.944;0.99;0.993;0.993;0.986;0.992;0.994;0.986;0.981;0.983;0.993;0.978;0.985;0.963;0.958;0.96;0.958;0.886;0.987;0.974;0.943;0.978;0.993;0.986;0.989;0.977;0.987;0.976;0.976;0.979 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[False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;B;A;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;. 9;5;10;8;8;7;9;9;8;12;10;8;15;5;6;5;8;8;9;12;9;9;6;9;8;8;8;15;10;7;9;7;9;9;10;6;9;15;12;9;12;8;12;8;10;9;15;10;6;7;10;9;11 8;4;9;7;7;6;8;8;7;11;9;7;14;4;5;4;7;7;8;11;8;8;5;8;7;7;7;14;9;6;8;6;8;8;9;5;8;14;11;8;11;7;11;8;9;8;14;9;5;6;9;8;10 8;4;9;7;7;6;8;8;7;11;9;7;14;4;5;4;7;7;8;11;8;8;5;8;7;7;7;14;9;6;8;6;8;8;9;5;8;14;11;8;11;7;11;8;9;8;14;9;5;6;9;8;10 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KDX_A:LEU.27-.;4KDX_A:GLY.28-.;4KDX_A:LYS.29-.;4KDX_A:PRO.30-.;4KDX_A:THR.31-.;4KDX_A:SER.32-.;4KDX_A:ILE.33-.;4KDX_A:ASN.34-.;4KDX_A:VAL.35-.;4KDX_A:ARG.36-.;4KDX_A:LYS.37-.;4KDX_A:VAL.38-.;4KDX_A:TRP.54-.;4KDX_A:GLY.55-.;4KDX_A:ALA.56-.;4KDX_A:GLY.57-.;4KDX_A:PRO.60-.;4KDX_A:THR.61-.;4KDX_A:ASN.62-.;4KDX_A:PHE.66-.;4KDX_A:ASN.70-.;4KDX_A:ASN.72-.;4KDX_A:ALA.73-.;4KDX_A:MET.74-.;4KDX_A:VAL.75-.;4KDX_A:PRO.76-.;4KDX_A:VAL.77-.;4KDX_A:TRP.86-.;4KDX_A:GLU.87-.;4KDX_A:SER.88-.;4KDX_A:ASN.89-.;4KDX_A:SER.90-.;4KDX_A:ILE.91-.;4KDX_A:ILE.92-.;4KDX_A:GLN.122-.;4KDX_A:ALA.123-.;4KDX_A:ASN.127-.;4KDX_A:TRP.130-.;4KDX_A:PHE.134-.;4KDX_A:LEU.135-.;4KDX_A:ARG.139-.;4KDX_A:PRO.186-.;4KDX_A:ARG.193-.;4KDX_A:PRO.229-.;4KDX_B:GLN.117-.;4KDX_B:ASP.120-.;4KDX_B:TRP.121-.;4KDX_B:GLN.122-.;4KDX_B:ALA.123-.;4KDX_B:SER.124-.;4KDX_B:GLU.125-.;4KDX_B:LEU.126-.;4KDX_B:HIS.160-. 0.0 0.0 3.0 0.0 0.0 False False C . 2.0 35.0 20.0 0.0 False 12.28;10.69;10.0;11.89;9.43;12.13;12.84;15.69;16.11;14.37;15.83;17.38;15.88;18.7;19.45;25.06;26.32;28.63;23.71;37.98;14.73;14.73;12.83;14.56;14.56;15.41;15.41;17.24;18.99;22.44;22.44;23.34;30.08;31.58;31.58 12.279999732971191;10.690000534057617;10.0;11.890000343322754;9.429999351501465;12.130000114440918;12.84000015258789;15.690000534057617;16.110000610351562;14.369999885559082;15.829999923706055;17.3799991607666;15.880000114440918;18.700000762939453;19.44999885559082;25.059999465942383;26.31999969482422;28.630001068115234;23.71000099182129;37.980003356933594;14.729999542236328;14.729999542236328;12.829999923706055;14.5600004196167;14.5600004196167;15.40999984741211;15.40999984741211;17.240001678466797;18.989999771118164;22.440000534057617;22.440000534057617;23.34000015258789;30.079999923706055;31.579999923706055;31.579999923706055 12.020000457763672;11.805000305175781;11.369999885559082;11.369999885559082;11.260000228881836;12.84000015258789;12.829999923706055;13.704999923706055;14.729999542236328;13.860000610351562;14.729999542236328;15.40999984741211;14.575000286102295;14.529999732971191;14.5600004196167;16.329999923706055;16.764999389648438;17.2450008392334;17.25;17.34000015258789;12.559999942779541;11.260000228881836;11.779999732971191;13.570000171661377;13.110000610351562;12.644999980926514;12.039999961853027;13.5;15.59000015258789;15.795000076293945;13.989999771118164;15.28000020980835;17.510000228881836;17.5;16.140000343322754 False 35.0 20.0 0.0 0.4753587245941162 1.409813404083252 1.35 0.167 0.148 1.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.53 2.9 7205.0 0.8869181466353555 19.528768041844906 16.530000686645508 1.35 1.35 2.000 4KDX True 0.019 False True 4KDX_GSH_C 4kdx 2013-04-25 monomeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.35 4kdx__1__1.A__1.C 4kdx 1 artifact 28 15 1.A A 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.A A 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.C A 2 4kdx__1__1.C 1 C GSH SMALLMOLECULE cofactor 11 25.330199999999998;16.4114;6.633 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 28 15 1.A_61_type:hydrogen_bonds__donortype:O.co2__acceptortype:O3__protisdon:False__sidechain:True;1.A_61_type:hydrogen_bonds__donortype:O3__acceptortype:O.co2__protisdon:True__sidechain:True;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.A_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.A_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.A_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.A_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_56_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.A_37_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.A_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:N3__protisdon:True;1.A_34_type:water_bridges__donortype:Nam__acceptortype:O2__protisdon:True;1.A_127_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.A_29_type:salt_bridges__lig_group:carboxylate__protispos:True 1.A A 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.A A 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.G A 4 1.A_127_104;1.A_37_14;1.A_29_6;1.A_61_38;1.A_87_64;1.A_75_52;1.A_34_11;1.A_88_65;1.A_56_33 1.A_29_6;1.A_31_8;1.A_32_9;1.A_33_10;1.A_34_11;1.A_35_12;1.A_37_14;1.A_54_31;1.A_55_32;1.A_56_33;1.A_60_37;1.A_61_38;1.A_62_39;1.A_70_47;1.A_72_49;1.A_73_50;1.A_74_51;1.A_75_52;1.A_76_53;1.A_86_63;1.A_87_64;1.A_88_65;1.A_89_66;1.A_91_68;1.A_123_100;1.A_127_104;1.A_139_116;1.A_193_170 15.0 1.9 18.0 1.64 23.0 ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.00', '0.00', '0.00'] ['4.19', '-2.38', '5.59'] ['1.43', '1.50', '1.45'] ['C2,CA2,N2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2'] ['3342', '366', '1637', '34'] ['111.16', '116.54', '122.99', '114.19'] ['2.72', '2.02', '2.15', '1.12'] ['0.00', '0.17', '0.73', '0.38'] ['-2.42', '2.42', '-3.96', '-2.43'] ['104.58', '121.43', '114.48', '111.47'] Pass GSH -2113847 261 4KDX__D__GSH 0.956 0.1 17.61 1.0 20.0 1.0 B 301.0 D 2.0 . True 0.077;0.073;0.059;0.084;0.049;0.041;0.056;0.078;0.072;0.048;0.084;0.089;0.048;0.063;0.06;0.051;0.059;0.056;0.062;0.045;0.055;0.074;0.055;0.052;0.09;0.056;0.068;0.056;0.042;0.07;0.044;0.08;0.046;0.082;0.075;0.061;0.044;0.074;0.044;0.07;0.067;0.05;0.045;0.052;0.05;0.037;0.051;0.05;0.052;0.094;0.066;0.051;0.077;0.044 -0.297;-0.27;-0.387;-0.168;-0.637;-0.785;-0.827;-0.043;-0.431;-0.649;0.155;0.372;-1.069;-0.342;-0.373;-0.575;-0.709;-0.539;-0.49;-0.952;-0.945;-0.093;-0.535;-0.467;0.465;-0.508;-0.158;-0.57;-0.823;-0.254;-0.772;0.012;-1.02;0.109;-0.06;-0.314;-1.027;-0.094;-0.783;-0.178;-0.418;-1.036;-0.887;-0.556;-0.72;-0.868;-0.742;-0.967;-0.821;-0.006;-0.439;-0.836;0.083;-0.793 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4.59;26.08;26.08;26.08;13.67;13.47;14.31;15.3;18.81;27.17;18.53;14.19;16.16;22.57;22.57;32.61;32.61;22.23;22.23 [False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False] .;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;.;B;A;.;.;.;.;.;.;.;.;.;. 10;9;15;10;6;7;10;9;12;11;9;5;10;8;8;7;9;9;8;12;10;8;15;5;6;8;8;12;9;9;6;9;8;8;8;15;10;7;9;7;9;9;10;6;15;7;12;9;8;12;9;12;8;8 9;8;14;9;5;6;9;8;11;10;8;4;9;7;7;6;8;8;7;11;9;7;14;4;5;7;7;11;8;8;5;8;7;7;7;14;9;6;8;6;8;8;9;5;14;6;11;8;7;11;8;11;7;8 9;8;14;9;5;6;9;8;11;10;8;4;9;7;7;6;8;8;7;11;9;7;14;4;5;7;7;11;8;8;5;8;7;7;7;14;9;6;8;6;8;8;9;5;14;6;11;8;7;11;8;11;7;8 A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A;A L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;P;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L;L ['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 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'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'];['PolymerChainResidue', 'AminoAcid'] True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True;True 4KDX_A:GLN.117-.;4KDX_A:ASP.120-.;4KDX_A:TRP.121-.;4KDX_A:GLN.122-.;4KDX_A:ALA.123-.;4KDX_A:SER.124-.;4KDX_A:GLU.125-.;4KDX_A:LEU.126-.;4KDX_A:ARG.128-.;4KDX_A:HIS.160-.;4KDX_B:LEU.27-.;4KDX_B:GLY.28-.;4KDX_B:LYS.29-.;4KDX_B:PRO.30-.;4KDX_B:THR.31-.;4KDX_B:SER.32-.;4KDX_B:ILE.33-.;4KDX_B:ASN.34-.;4KDX_B:VAL.35-.;4KDX_B:ARG.36-.;4KDX_B:LYS.37-.;4KDX_B:VAL.38-.;4KDX_B:TRP.54-.;4KDX_B:GLY.55-.;4KDX_B:ALA.56-.;4KDX_B:PRO.60-.;4KDX_B:THR.61-.;4KDX_B:PHE.66-.;4KDX_B:ASN.70-.;4KDX_B:ASN.72-.;4KDX_B:ALA.73-.;4KDX_B:MET.74-.;4KDX_B:VAL.75-.;4KDX_B:PRO.76-.;4KDX_B:VAL.77-.;4KDX_B:TRP.86-.;4KDX_B:GLU.87-.;4KDX_B:SER.88-.;4KDX_B:ASN.89-.;4KDX_B:SER.90-.;4KDX_B:ILE.91-.;4KDX_B:ILE.92-.;4KDX_B:GLN.122-.;4KDX_B:ALA.123-.;4KDX_B:TRP.130-.;4KDX_B:SER.131-.;4KDX_B:PHE.134-.;4KDX_B:LEU.135-.;4KDX_B:VAL.138-.;4KDX_B:ARG.139-.;4KDX_B:LEU.189-.;4KDX_B:ARG.193-.;4KDX_B:THR.228-.;4KDX_B:PRO.229-. 0.0 0.0 1.0 0.0 0.0 False False D . 2.0 35.0 20.0 0.0 False 13.16;10.67;13.61;13.1;11.28;13.76;14.01;17.64;18.66;20.97;21.29;19.9;16.99;23.11;25.74;17.89;20.77;22.33;23.25;14.13;15.8;15.8;12.8;16.51;16.51;16.82;16.82;25.17;25.55;27.73;27.73;30.88;21.47;24.92;24.92 13.160000801086426;10.670000076293945;13.610000610351562;13.100000381469727;11.279999732971191;13.760000228881836;14.010000228881836;17.64000129699707;18.65999984741211;20.969999313354492;21.290000915527344;19.899999618530273;16.989999771118164;23.110000610351562;25.740001678466797;17.889999389648438;20.770000457763672;22.329999923706055;23.25;14.130000114440918;15.800000190734863;15.800000190734863;12.800000190734863;16.510000228881836;16.510000228881836;16.81999969482422;16.81999969482422;25.170000076293945;25.549999237060547;27.73000144958496;27.73000144958496;30.8799991607666;21.469999313354492;24.920000076293945;24.920000076293945 13.244999885559082;13.275000095367432;12.680000305175781;12.100000381469727;12.769999504089355;13.829999923706055;14.15500020980835;14.925000190734863;15.639999866485596;15.130000114440918;16.190000534057617;16.190000534057617;14.15500020980835;17.295000076293945;17.889999389648438;17.229999542236328;17.829999923706055;17.469999313354492;17.839999198913574;16.84000015258789;12.75;13.799999713897705;13.645000457763672;13.519999980926514;14.829999923706055;13.519999980926514;14.885000228881836;14.670000076293945;16.21000099182129;17.295000076293945;18.6200008392334;19.100000381469727;18.6200008392334;16.09000015258789;17.8799991607666 False 35.0 20.0 0.0 0.4816441535949707 1.409813404083252 1.35 0.167 0.148 1.48 0.0 molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml 91.53 2.9 7205.0 0.8869181466353555 19.528768041844906 16.530000686645508 1.35 1.35 2.000 4KDX True 0.019 True True 4KDX_GSH_D 4kdx 2013-04-25 monomeric X-RAY DIFFRACTION TRANSFERASE 7.5 1.35 4kdx__2__1.B__1.D 4kdx 2 artifact 29 17 1.B B 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.B B 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.D B 2 4kdx__2__1.D 1 D GSH SMALLMOLECULE cofactor 11 7.058549999999999;2.9423999999999997;11.212100000000003 [S][C][C](C(=O)[N][C]C(=O)O)[N]C(=O)[C][C][C](C(=O)O)[N] [H]OC(=O)[C][N]C(=O)[C]([C][S])[N]C(=O)[C][C][C]([N])C(=O)O[H] 291.96643078400007 -2.0120599999999995 2.0 6.0 0.0 20.0 False False True True 9 29 17 1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:False__sidechain:False;1.B_75_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:False;1.B_75_type:water_bridges__donortype:O.co2__acceptortype:O2__protisdon:False;1.B_87_type:hydrogen_bonds__donortype:N3__acceptortype:O3__protisdon:False__sidechain:True;1.B_87_type:water_bridges__donortype:Nam__acceptortype:O.co2__protisdon:True;1.B_87_type:water_bridges__donortype:O3__acceptortype:O.co2__protisdon:True;1.B_88_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_34_type:hydrogen_bonds__donortype:Nam__acceptortype:Nam__protisdon:True__sidechain:True;1.B_34_type:hydrogen_bonds__donortype:Nam__acceptortype:O2__protisdon:True__sidechain:False;1.B_33_type:hydrogen_bonds__donortype:Nam__acceptortype:O.co2__protisdon:True__sidechain:False;1.B_37_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_37_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_29_type:water_bridges__donortype:N3+__acceptortype:O.co2__protisdon:True;1.B_139_type:water_bridges__donortype:Ng+__acceptortype:Nam__protisdon:True;1.B_139_type:water_bridges__donortype:Ng+__acceptortype:O.co2__protisdon:True;1.B_139_type:salt_bridges__lig_group:carboxylate__protispos:True;1.B_193_type:salt_bridges__lig_group:carboxylate__protispos:True 1.B B 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.B B 1 229 CATH__3.40.30.10,CATH__1.20.1050.10,Pfam__PF00043,Pfam__PF13409,UniProt__B1FZ96 1.H B 4 1.B_37_14;1.B_139_116;1.B_29_6;1.B_87_64;1.B_75_52;1.B_34_11;1.B_88_65;1.B_33_10;1.B_193_170 1.B_29_6;1.B_31_8;1.B_32_9;1.B_33_10;1.B_34_11;1.B_35_12;1.B_36_13;1.B_37_14;1.B_55_32;1.B_61_38;1.B_70_47;1.B_72_49;1.B_73_50;1.B_74_51;1.B_75_52;1.B_76_53;1.B_86_63;1.B_87_64;1.B_88_65;1.B_89_66;1.B_91_68;1.B_123_100;1.B_127_104;1.B_130_107;1.B_134_111;1.B_135_112;1.B_139_116;1.B_193_170;1.B_229_206 15.0 2.09 18.0 2.08 23.0 ['O2,C2,CA2,CB2', 'N3,C2,CA2,CB2'] ['89', '89'] ['103.48', '103.53'] ['33.69', '35.04'] ['23.62', '24.97'] ['0.00', '0.00'] ['169.49', '-9.78'] ['CD1,N2', 'CB2,CA2', 'C2,N3'] ['1901', '34', '1637'] ['1.34', '1.53', '1.33'] ['0.02', '0.01', '0.02'] ['0.01', '0.01', '0.00'] ['5.21', '-2.85', '4.87'] ['1.45', '1.50', '1.44'] ['O12,C1,CA1', 'O12,C1,O11', 'CB2,CA2,N2', 'CB2,CA2,C2', 'CA2,C2,N3', 'O2,C2,N3', 'CA2,CB2,SG2', 'O32,C3,CA3', 'O32,C3,O31'] ['639', '7200', '34', '85', '366', '1637', '34', '303', '9832'] ['113.38', '124.09', '111.28', '109.76', '116.54', '122.99', '114.19', '112.74', '123.30'] ['3.41', '2.27', '1.43', '2.06', '2.02', '2.15', '1.12', '3.47', '2.49'] ['0.11', '0.05', '0.46', '0.06', '0.19', '0.05', '2.57', '0.20', '0.00'] ['2.62', '-2.28', '-2.00', '3.59', '2.44', '-3.48', '-5.04', '2.30', '-2.42'] ['122.32', '118.92', '108.43', '117.17', '121.45', '115.52', '108.52', '120.75', '117.27'] Pass GSH diff --git a/tests/test_data/mmp/mmp_test_pocket_fident_weighted_sum__1.0__strong__component.csv b/tests/test_data/mmp/mmp_test_pocket_fident_weighted_sum__1.0__strong__component.csv deleted file mode 100644 index ae0078d1a..000000000 --- a/tests/test_data/mmp/mmp_test_pocket_fident_weighted_sum__1.0__strong__component.csv +++ /dev/null @@ -1,314 +0,0 @@ -system_id,pocket_fident_weighted_sum__1.0__strong__component -11gs__1__1.A_1.B__1.C_1.D,110 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a/tests/test_data/mmp/tiny_mmp_index.csv.gz and /dev/null differ diff --git a/tests/test_data/plinder/mount/index/annotation_table.parquet b/tests/test_data/plinder/mount/index/annotation_table.parquet index 0ffe58d36..83de92578 100644 Binary files a/tests/test_data/plinder/mount/index/annotation_table.parquet and b/tests/test_data/plinder/mount/index/annotation_table.parquet differ diff --git a/tests/test_data/plinder/mount/mmp/plinder_mmp_series.parquet b/tests/test_data/plinder/mount/mmp/plinder_mmp_series.parquet deleted file mode 100644 index 9ccdaccc2..000000000 Binary files a/tests/test_data/plinder/mount/mmp/plinder_mmp_series.parquet and /dev/null differ diff --git a/tests/test_data/rcsb_ccd_smiles_reference.csv b/tests/test_data/rcsb_ccd_smiles_reference.csv new file mode 100644 index 000000000..cad0abc28 --- /dev/null +++ b/tests/test_data/rcsb_ccd_smiles_reference.csv @@ -0,0 +1,52 @@ +comp_id,rcsb_smiles,inchikey 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+EDO,C(CO)O,LYCAIKOWRPUZTN-UHFFFAOYSA-N +EF2,c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O,UEJJHQNACJXSKW-VIFPVBQESA-N +FAD,Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,VWWQXMAJTJZDQX-UYBVJOGSSA-N +GOL,C(C(CO)O)O,PEDCQBHIVMGVHV-UHFFFAOYSA-N +HEM,Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,KABFMIBPWCXCRK-RGGAHWMASA-L +IAC,c1ccc2c(c1)c(c[nH]2)CC(=O)O,SEOVTRFCIGRIMH-UHFFFAOYSA-N +IHP,C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,IMQLKJBTEOYOSI-GPIVLXJGSA-N +J8V,c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O,QMARDTCIJVODCK-UHFFFAOYSA-N +JEF,C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N,ICCXIDTYQFYPNV-RUMGZKRTSA-N +KAB,C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C=C\N(C)CO)OC)OC)O[C@H](N)O,XYKNXOJYKRVXBX-ZAUPHERQSA-N +LLL,C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O,VEGXETMJINRLTH-BOZYPMBZSA-N +LVY,c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O,GOTYRUGSSMKFNF-JTQLQIEISA-N +MAN,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-PQMKYFCFSA-N +MG,[Mg+2],JLVVSXFLKOJNIY-UHFFFAOYSA-N +MID,[H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)\N,XXTWZTPVNIYSJZ-XMMPIXPASA-N +MLI,C(C(=O)[O-])C(=O)[O-],OFOBLEOULBTSOW-UHFFFAOYSA-L +MN,[Mn+2],WAEMQWOKJMHJLA-UHFFFAOYSA-N +MPD,C[C@@H](CC(C)(C)O)O,SVTBMSDMJJWYQN-YFKPBYRVSA-N +MRD,C[C@H](CC(C)(C)O)O,SVTBMSDMJJWYQN-RXMQYKEDSA-N +NAD,c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-NNYOXOHSSA-N +NAG,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,OVRNDRQMDRJTHS-FMDGEEDCSA-N +OOA,CCCCCC(=O)CC(=O)O,FWNRRWJFOZIGQZ-UHFFFAOYSA-N +PER,[O-][O-],ANAIPYUSIMHBEL-UHFFFAOYSA-N +PGA,C(C(=O)O)OP(=O)(O)O,ASCFNMCAHFUBCO-UHFFFAOYSA-N +PO4,[O-]P(=O)([O-])[O-],NBIIXXVUZAFLBC-UHFFFAOYSA-K +PRO,C1C[C@H](NC1)C(=O)O,ONIBWKKTOPOVIA-BYPYZUCNSA-N +Q0I,CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl,ODIAOSOAUUATBH-QGZVFWFLSA-N +QM3,c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl,QOLVOMOIQPMUFC-NRFANRHFSA-N +SER,C([C@@H](C(=O)O)N)O,MTCFGRXMJLQNBG-REOHCLBHSA-N +SO4,[O-]S(=O)(=O)[O-],QAOWNCQODCNURD-UHFFFAOYSA-L +STI,Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C,KTUFNOKKBVMGRW-UHFFFAOYSA-N +TFA,C(=O)(C(F)(F)F)O,DTQVDTLACAAQTR-UHFFFAOYSA-N +TS2,C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N,LZMSXDHGHZKXJD-VJANTYMQSA-N +YUG,c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br,JKSJZAPNQVINPS-UHFFFAOYSA-N +ZN,[Zn+2],PTFCDOFLOPIGGS-UHFFFAOYSA-N +NA,[Na+],FKNQFGJONOIPTF-UHFFFAOYSA-N +FUM,O=C(O)/C=C/C(=O)O,VZCYOOQTPOCHFL-OWOJBTEDSA-N +MAE,O=C(O)/C=C\C(=O)O,VZCYOOQTPOCHFL-UPHRSURJSA-N diff --git a/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/ligand_files/1.T.sdf b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/ligand_files/1.T.sdf new file mode 100644 index 000000000..2f2fd898a --- /dev/null +++ b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/ligand_files/1.T.sdf @@ -0,0 +1,106 @@ +1.T + RDKit 3D + + 0 0 0 0 0 0 0 0 0 0999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 43 50 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 22.314000 7.042000 -26.901000 0 +M V30 2 C 25.366000 9.365000 -29.861000 0 +M V30 3 C 27.654000 5.186000 -30.668000 0 +M V30 4 C 24.703000 2.902000 -27.621000 0 +M V30 5 C 22.936000 8.033000 -27.642000 0 +M V30 6 C 22.545000 9.415000 -27.698000 0 +M V30 7 C 23.400000 10.070000 -28.495000 0 +M V30 8 C 24.390000 9.099000 -28.924000 0 +M V30 9 C 23.302000 11.512000 -29.045000 0 +M V30 10 C 21.335000 9.998000 -26.910000 0 +M V30 11 C 19.996000 9.596000 -27.561000 0 +M V30 12 C 19.758000 10.279000 -28.890000 0 +M V30 13 O 19.732000 11.534000 -28.937000 0 +M V30 14 O 19.605000 9.520000 -29.883000 0 +M V30 15 C 26.243000 8.395000 -30.319000 0 +M V30 16 C 27.357000 8.690000 -31.209000 0 +M V30 17 C 27.913000 7.528000 -31.534000 0 +M V30 18 C 27.267000 6.508000 -30.737000 0 +M V30 19 C 27.563000 10.111000 -31.801000 0 +M V30 20 C 29.150000 7.299000 -32.442000 0 +M V30 21 C 30.267000 8.012000 -32.171000 0 +M V30 22 C 27.074000 4.215000 -29.885000 0 +M V30 23 C 27.519000 2.849000 -29.827000 0 +M V30 24 C 26.637000 2.184000 -29.070000 0 +M V30 25 C 25.661000 3.150000 -28.594000 0 +M V30 26 C 28.683000 2.262000 -30.680000 0 +M V30 27 C 26.639000 0.660000 -28.803000 0 +M V30 28 C 27.731000 0.149000 -28.149000 0 +M V30 29 C 23.734000 3.805000 -27.227000 0 +M V30 30 C 22.715000 3.535000 -26.220000 0 +M V30 31 C 22.097000 4.699000 -25.992000 0 +M V30 32 C 22.761000 5.743000 -26.735000 0 +M V30 33 C 22.255000 2.131000 -25.771000 0 +M V30 34 C 20.902000 4.957000 -25.041000 0 +M V30 35 C 19.546000 4.641000 -25.669000 0 +M V30 36 C 19.195000 5.583000 -26.792000 0 +M V30 37 O 18.705000 6.675000 -26.425000 0 +M V30 38 O 19.544000 5.206000 -27.945000 0 +M V30 39 N 24.127000 7.869000 -28.343000 0 +M V30 40 N 26.296000 7.075000 -29.904000 0 +M V30 41 N 25.899000 4.382000 -29.144000 0 +M V30 42 N 23.737000 5.155000 -27.523000 0 +M V30 43 Fe 25.011000 6.122000 -28.709000 0 CFG=1 VAL=4 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 1 32 CFG=2 +M V30 3 1 2 8 +M V30 4 2 2 15 CFG=2 +M V30 5 1 3 18 +M V30 6 2 3 22 CFG=2 +M V30 7 2 4 25 CFG=2 +M V30 8 1 4 29 +M V30 9 2 5 6 +M V30 10 1 5 39 +M V30 11 1 6 7 +M V30 12 1 6 10 +M V30 13 2 7 8 +M V30 14 1 7 9 +M V30 15 1 8 39 +M V30 16 1 10 11 +M V30 17 1 11 12 +M V30 18 2 12 13 +M V30 19 1 12 14 +M V30 20 1 15 16 +M V30 21 1 15 40 +M V30 22 2 16 17 +M V30 23 1 16 19 +M V30 24 1 17 18 +M V30 25 1 17 20 +M V30 26 2 18 40 +M V30 27 2 20 21 +M V30 28 1 22 23 +M V30 29 1 22 41 +M V30 30 2 23 24 +M V30 31 1 23 26 +M V30 32 1 24 25 +M V30 33 1 24 27 +M V30 34 1 25 41 +M V30 35 2 27 28 +M V30 36 1 29 30 +M V30 37 2 29 42 +M V30 38 2 30 31 +M V30 39 1 30 33 +M V30 40 1 31 32 +M V30 41 1 31 34 +M V30 42 1 32 42 +M V30 43 1 34 35 +M V30 44 1 35 36 +M V30 45 2 36 37 +M V30 46 1 36 38 +M V30 47 1 39 43 +M V30 48 9 40 43 +M V30 49 1 41 43 +M V30 50 9 42 43 +M V30 END BOND +M V30 END CTAB +M END +$$$$ diff --git a/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/receptor.cif b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/receptor.cif new file mode 100644 index 000000000..7904a257b --- /dev/null +++ b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/receptor.cif @@ -0,0 +1,2845 @@ +data_19hc__1__1.B__1.T +loop_ +_entity.id +_entity.type +1 polymer +2 water +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIADCETCHHTGDPVSCSTCHTVEGKAEGDYITLDRAMHATDIAARAKGNTPTSCVSCHQSETKERRECAGCHAITTPKDDEAWCATCHDITPSMTPSEMQKGIAGTLLPGDNEALAAETVLAEATVAPVSPMLAPYKVVIDALADKYEPSDFTHRRHLTSLMESIKDDKLAQAFHDKPEILCATCHHRSPLSLTPPKCGSCHTKEIDAADPGRPNLMAAYHLECMGCHKGMAVARPRDTDCTTCHKAAA AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIADCETCHHTGDPVSCSTCHTVEGKAEGDYITLDRAMHATDIAARAKGNTPTSCVSCHQSETKERRECAGCHAITTPKDDEAWCATCHDITPSMTPSEMQKGIAGTLLPGDNEALAAETVLAEATVAPVSPMLAPYKVVIDALADKYEPSDFTHRRHLTSLMESIKDDKLAQAFHDKPEILCATCHHRSPLSLTPPKCGSCHTKEIDAADPGRPNLMAAYHLECMGCHKGMAVARPRDTDCTTCHKAAA +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ALA 2 n +1 LEU 3 n +1 GLU 4 n +1 PRO 5 n +1 THR 6 n +1 ASP 7 n +1 SER 8 n +1 GLY 9 n +1 ALA 10 n +1 PRO 11 n +1 SER 12 n +1 ALA 13 n +1 ILE 14 n +1 VAL 15 n +1 MET 16 n +1 PHE 17 n +1 PRO 18 n +1 VAL 19 n +1 GLY 20 n +1 GLU 21 n +1 LYS 22 n +1 PRO 23 n +1 ASN 24 n +1 PRO 25 n +1 LYS 26 n +1 GLY 27 n +1 ALA 28 n +1 ALA 29 n +1 MET 30 n +1 LYS 31 n +1 PRO 32 n +1 VAL 33 n +1 VAL 34 n +1 PHE 35 n +1 ASN 36 n +1 HIS 37 n +1 LEU 38 n +1 ILE 39 n +1 HIS 40 n +1 GLU 41 n +1 LYS 42 n +1 LYS 43 n +1 ILE 44 n +1 ALA 45 n +1 ASP 46 n +1 CYS 47 n +1 GLU 48 n +1 THR 49 n +1 CYS 50 n +1 HIS 51 n +1 HIS 52 n +1 THR 53 n +1 GLY 54 n +1 ASP 55 n +1 PRO 56 n +1 VAL 57 n +1 SER 58 n +1 CYS 59 n +1 SER 60 n +1 THR 61 n +1 CYS 62 n +1 HIS 63 n +1 THR 64 n +1 VAL 65 n +1 GLU 66 n +1 GLY 67 n +1 LYS 68 n +1 ALA 69 n +1 GLU 70 n +1 GLY 71 n +1 ASP 72 n +1 TYR 73 n +1 ILE 74 n +1 THR 75 n +1 LEU 76 n +1 ASP 77 n +1 ARG 78 n +1 ALA 79 n +1 MET 80 n +1 HIS 81 n +1 ALA 82 n +1 THR 83 n +1 ASP 84 n +1 ILE 85 n +1 ALA 86 n +1 ALA 87 n +1 ARG 88 n +1 ALA 89 n +1 LYS 90 n +1 GLY 91 n +1 ASN 92 n +1 THR 93 n +1 PRO 94 n +1 THR 95 n +1 SER 96 n +1 CYS 97 n +1 VAL 98 n +1 SER 99 n +1 CYS 100 n +1 HIS 101 n +1 GLN 102 n +1 SER 103 n +1 GLU 104 n +1 THR 105 n +1 LYS 106 n +1 GLU 107 n +1 ARG 108 n +1 ARG 109 n +1 GLU 110 n +1 CYS 111 n +1 ALA 112 n +1 GLY 113 n +1 CYS 114 n +1 HIS 115 n +1 ALA 116 n +1 ILE 117 n +1 THR 118 n +1 THR 119 n +1 PRO 120 n +1 LYS 121 n +1 ASP 122 n +1 ASP 123 n +1 GLU 124 n +1 ALA 125 n +1 TRP 126 n +1 CYS 127 n +1 ALA 128 n +1 THR 129 n +1 CYS 130 n +1 HIS 131 n +1 ASP 132 n +1 ILE 133 n +1 THR 134 n +1 PRO 135 n +1 SER 136 n +1 MET 137 n +1 THR 138 n +1 PRO 139 n +1 SER 140 n +1 GLU 141 n +1 MET 142 n +1 GLN 143 n +1 LYS 144 n +1 GLY 145 n +1 ILE 146 n +1 ALA 147 n +1 GLY 148 n +1 THR 149 n +1 LEU 150 n +1 LEU 151 n +1 PRO 152 n +1 GLY 153 n +1 ASP 154 n +1 ASN 155 n +1 GLU 156 n +1 ALA 157 n +1 LEU 158 n +1 ALA 159 n +1 ALA 160 n +1 GLU 161 n +1 THR 162 n +1 VAL 163 n +1 LEU 164 n +1 ALA 165 n +1 GLU 166 n +1 ALA 167 n +1 THR 168 n +1 VAL 169 n +1 ALA 170 n +1 PRO 171 n +1 VAL 172 n +1 SER 173 n +1 PRO 174 n +1 MET 175 n +1 LEU 176 n +1 ALA 177 n +1 PRO 178 n +1 TYR 179 n +1 LYS 180 n +1 VAL 181 n +1 VAL 182 n +1 ILE 183 n +1 ASP 184 n +1 ALA 185 n +1 LEU 186 n +1 ALA 187 n +1 ASP 188 n +1 LYS 189 n +1 TYR 190 n +1 GLU 191 n +1 PRO 192 n +1 SER 193 n +1 ASP 194 n +1 PHE 195 n +1 THR 196 n +1 HIS 197 n +1 ARG 198 n +1 ARG 199 n +1 HIS 200 n +1 LEU 201 n +1 THR 202 n +1 SER 203 n +1 LEU 204 n +1 MET 205 n +1 GLU 206 n +1 SER 207 n +1 ILE 208 n +1 LYS 209 n +1 ASP 210 n +1 ASP 211 n +1 LYS 212 n +1 LEU 213 n +1 ALA 214 n +1 GLN 215 n +1 ALA 216 n +1 PHE 217 n +1 HIS 218 n +1 ASP 219 n +1 LYS 220 n +1 PRO 221 n +1 GLU 222 n +1 ILE 223 n +1 LEU 224 n +1 CYS 225 n +1 ALA 226 n +1 THR 227 n +1 CYS 228 n +1 HIS 229 n +1 HIS 230 n +1 ARG 231 n +1 SER 232 n +1 PRO 233 n +1 LEU 234 n +1 SER 235 n +1 LEU 236 n +1 THR 237 n +1 PRO 238 n +1 PRO 239 n +1 LYS 240 n +1 CYS 241 n +1 GLY 242 n +1 SER 243 n +1 CYS 244 n +1 HIS 245 n +1 THR 246 n +1 LYS 247 n +1 GLU 248 n +1 ILE 249 n +1 ASP 250 n +1 ALA 251 n +1 ALA 252 n +1 ASP 253 n +1 PRO 254 n +1 GLY 255 n +1 ARG 256 n +1 PRO 257 n +1 ASN 258 n +1 LEU 259 n +1 MET 260 n +1 ALA 261 n +1 ALA 262 n +1 TYR 263 n +1 HIS 264 n +1 LEU 265 n +1 GLU 266 n +1 CYS 267 n +1 MET 268 n +1 GLY 269 n +1 CYS 270 n +1 HIS 271 n +1 LYS 272 n +1 GLY 273 n +1 MET 274 n +1 ALA 275 n +1 VAL 276 n +1 ALA 277 n +1 ARG 278 n +1 PRO 279 n +1 ARG 280 n +1 ASP 281 n +1 THR 282 n +1 ASP 283 n +1 CYS 284 n +1 THR 285 n +1 THR 286 n +1 CYS 287 n +1 HIS 288 n +1 LYS 289 n +1 ALA 290 n +1 ALA 291 n +1 ALA 292 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HIS "L-PEPTIDE LINKING" HISTIDINE +HOH NON-POLYMER WATER +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.B 1 +1.AA 2 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N ALA 1.B 1 1 . 37.305 31.495 -13.722 1.00 49.15 1 1.B 0 ? 1 +ATOM C CA ALA 1.B 1 1 . 38.199 31.013 -14.769 1.00 43.14 1 1.B 1 ? 1 +ATOM C C ALA 1.B 1 1 . 37.576 31.173 -16.147 1.00 37.99 1 1.B 2 ? 1 +ATOM O O ALA 1.B 1 1 . 36.360 31.294 -16.294 1.00 49.40 1 1.B 3 ? 1 +ATOM C CB ALA 1.B 1 1 . 38.615 29.575 -14.507 1.00 33.72 1 1.B 4 ? 1 +ATOM N N ALA 1.B 1 2 . 38.424 31.221 -17.171 1.00 29.22 2 1.B 5 ? 1 +ATOM C CA ALA 1.B 1 2 . 37.977 31.388 -18.539 1.00 24.71 2 1.B 6 ? 1 +ATOM C C ALA 1.B 1 2 . 38.425 30.220 -19.416 1.00 26.65 2 1.B 7 ? 1 +ATOM O O ALA 1.B 1 2 . 39.418 29.523 -19.151 1.00 19.62 2 1.B 8 ? 1 +ATOM C CB ALA 1.B 1 2 . 38.466 32.713 -19.112 1.00 33.06 2 1.B 9 ? 1 +ATOM N N LEU 1.B 1 3 . 37.631 29.997 -20.456 1.00 17.58 3 1.B 10 ? 1 +ATOM C CA LEU 1.B 1 3 . 37.798 28.901 -21.385 1.00 16.77 3 1.B 11 ? 1 +ATOM C C LEU 1.B 1 3 . 38.647 29.297 -22.587 1.00 15.56 3 1.B 12 ? 1 +ATOM O O LEU 1.B 1 3 . 38.980 30.481 -22.757 1.00 16.44 3 1.B 13 ? 1 +ATOM C CB LEU 1.B 1 3 . 36.429 28.354 -21.864 1.00 16.99 3 1.B 14 ? 1 +ATOM C CG LEU 1.B 1 3 . 35.419 28.042 -20.765 1.00 16.42 3 1.B 15 ? 1 +ATOM C CD1 LEU 1.B 1 3 . 34.070 27.600 -21.346 1.00 17.52 3 1.B 16 ? 1 +ATOM C CD2 LEU 1.B 1 3 . 35.899 26.946 -19.803 1.00 16.16 3 1.B 17 ? 1 +ATOM N N GLU 1.B 1 4 . 38.954 28.287 -23.389 1.00 14.87 4 1.B 18 ? 1 +ATOM C CA GLU 1.B 1 4 . 39.763 28.491 -24.584 1.00 18.21 4 1.B 19 ? 1 +ATOM C C GLU 1.B 1 4 . 39.049 29.415 -25.566 1.00 22.31 4 1.B 20 ? 1 +ATOM O O GLU 1.B 1 4 . 37.904 29.185 -25.958 1.00 15.78 4 1.B 21 ? 1 +ATOM C CB GLU 1.B 1 4 . 40.096 27.175 -25.257 1.00 14.93 4 1.B 22 ? 1 +ATOM C CG GLU 1.B 1 4 . 40.893 27.328 -26.541 1.00 19.28 4 1.B 23 ? 1 +ATOM C CD GLU 1.B 1 4 . 41.195 25.972 -27.153 1.00 24.18 4 1.B 24 ? 1 +ATOM O OE1 GLU 1.B 1 4 . 41.038 24.930 -26.471 1.00 25.66 4 1.B 25 ? 1 +ATOM O OE2 GLU 1.B 1 4 . 41.532 25.959 -28.346 1.00 34.65 4 1.B 26 ? 1 +ATOM N N PRO 1.B 1 5 . 39.695 30.509 -25.959 1.00 21.76 5 1.B 27 ? 1 +ATOM C CA PRO 1.B 1 5 . 39.036 31.383 -26.943 1.00 23.98 5 1.B 28 ? 1 +ATOM C C PRO 1.B 1 5 . 38.924 30.695 -28.277 1.00 19.78 5 1.B 29 ? 1 +ATOM O O PRO 1.B 1 5 . 39.676 29.822 -28.702 1.00 17.98 5 1.B 30 ? 1 +ATOM C CB PRO 1.B 1 5 . 39.925 32.630 -26.968 1.00 29.19 5 1.B 31 ? 1 +ATOM C CG PRO 1.B 1 5 . 40.644 32.573 -25.639 1.00 25.91 5 1.B 32 ? 1 +ATOM C CD PRO 1.B 1 5 . 40.949 31.099 -25.480 1.00 20.48 5 1.B 33 ? 1 +ATOM N N THR 1.B 1 6 . 37.842 31.045 -29.002 1.00 21.12 6 1.B 34 ? 1 +ATOM C CA THR 1.B 1 6 . 37.574 30.374 -30.259 1.00 18.23 6 1.B 35 ? 1 +ATOM C C THR 1.B 1 6 . 38.245 31.071 -31.452 1.00 18.78 6 1.B 36 ? 1 +ATOM O O THR 1.B 1 6 . 38.467 32.275 -31.401 1.00 25.23 6 1.B 37 ? 1 +ATOM C CB THR 1.B 1 6 . 36.049 30.403 -30.571 1.00 23.42 6 1.B 38 ? 1 +ATOM O OG1 THR 1.B 1 6 . 35.648 31.774 -30.688 1.00 18.46 6 1.B 39 ? 1 +ATOM C CG2 THR 1.B 1 6 . 35.231 29.786 -29.442 1.00 23.03 6 1.B 40 ? 1 +ATOM N N ASP 1.B 1 7 . 38.374 30.329 -32.540 1.00 20.42 7 1.B 41 ? 1 +ATOM C CA ASP 1.B 1 7 . 38.788 30.925 -33.813 1.00 26.29 7 1.B 42 ? 1 +ATOM C C ASP 1.B 1 7 . 37.705 31.798 -34.438 1.00 32.81 7 1.B 43 ? 1 +ATOM O O ASP 1.B 1 7 . 38.009 32.763 -35.146 1.00 26.37 7 1.B 44 ? 1 +ATOM C CB ASP 1.B 1 7 . 39.103 29.804 -34.807 1.00 31.57 7 1.B 45 ? 1 +ATOM C CG ASP 1.B 1 7 . 40.446 29.147 -34.547 1.00 37.31 7 1.B 46 ? 1 +ATOM O OD1 ASP 1.B 1 7 . 41.262 29.744 -33.810 1.00 34.88 7 1.B 47 ? 1 +ATOM O OD2 ASP 1.B 1 7 . 40.664 28.030 -35.059 1.00 40.00 7 1.B 48 ? 1 +ATOM N N SER 1.B 1 8 . 36.429 31.457 -34.236 1.00 29.54 8 1.B 49 ? 1 +ATOM C CA SER 1.B 1 8 . 35.323 32.205 -34.825 1.00 25.72 8 1.B 50 ? 1 +ATOM C C SER 1.B 1 8 . 35.123 33.559 -34.177 1.00 29.55 8 1.B 51 ? 1 +ATOM O O SER 1.B 1 8 . 34.651 34.503 -34.827 1.00 36.28 8 1.B 52 ? 1 +ATOM C CB SER 1.B 1 8 . 33.985 31.430 -34.728 1.00 21.70 8 1.B 53 ? 1 +ATOM O OG SER 1.B 1 8 . 33.603 31.353 -33.350 1.00 27.02 8 1.B 54 ? 1 +ATOM N N GLY 1.B 1 9 . 35.433 33.684 -32.888 1.00 28.38 9 1.B 55 ? 1 +ATOM C CA GLY 1.B 1 9 . 35.100 34.918 -32.191 1.00 28.54 9 1.B 56 ? 1 +ATOM C C GLY 1.B 1 9 . 33.868 34.766 -31.324 1.00 23.27 9 1.B 57 ? 1 +ATOM O O GLY 1.B 1 9 . 33.597 35.609 -30.473 1.00 27.58 9 1.B 58 ? 1 +ATOM N N ALA 1.B 1 10 . 33.109 33.678 -31.522 1.00 21.08 10 1.B 59 ? 1 +ATOM C CA ALA 1.B 1 10 . 31.960 33.476 -30.631 1.00 18.14 10 1.B 60 ? 1 +ATOM C C ALA 1.B 1 10 . 32.470 33.229 -29.212 1.00 20.80 10 1.B 61 ? 1 +ATOM O O ALA 1.B 1 10 . 33.629 32.788 -29.071 1.00 22.82 10 1.B 62 ? 1 +ATOM C CB ALA 1.B 1 10 . 31.175 32.275 -31.129 1.00 18.09 10 1.B 63 ? 1 +ATOM N N PRO 1.B 1 11 . 31.667 33.454 -28.191 1.00 21.68 11 1.B 64 ? 1 +ATOM C CA PRO 1.B 1 11 . 32.120 33.079 -26.842 1.00 23.57 11 1.B 65 ? 1 +ATOM C C PRO 1.B 1 11 . 32.390 31.573 -26.879 1.00 19.81 11 1.B 66 ? 1 +ATOM O O PRO 1.B 1 11 . 31.743 30.847 -27.612 1.00 16.97 11 1.B 67 ? 1 +ATOM C CB PRO 1.B 1 11 . 30.929 33.392 -25.933 1.00 22.69 11 1.B 68 ? 1 +ATOM C CG PRO 1.B 1 11 . 30.097 34.321 -26.747 1.00 25.99 11 1.B 69 ? 1 +ATOM C CD PRO 1.B 1 11 . 30.264 33.906 -28.168 1.00 20.00 11 1.B 70 ? 1 +ATOM N N SER 1.B 1 12 . 33.419 31.143 -26.147 1.00 18.80 12 1.B 71 ? 1 +ATOM C CA SER 1.B 1 12 . 33.833 29.744 -26.133 1.00 15.65 12 1.B 72 ? 1 +ATOM C C SER 1.B 1 12 . 32.666 28.860 -25.687 1.00 15.96 12 1.B 73 ? 1 +ATOM O O SER 1.B 1 12 . 32.446 27.785 -26.208 1.00 14.92 12 1.B 74 ? 1 +ATOM C CB SER 1.B 1 12 . 35.022 29.593 -25.178 1.00 13.32 12 1.B 75 ? 1 +ATOM O OG SER 1.B 1 12 . 35.557 28.280 -25.269 1.00 18.21 12 1.B 76 ? 1 +ATOM N N ALA 1.B 1 13 . 31.918 29.348 -24.711 1.00 20.03 13 1.B 77 ? 1 +ATOM C CA ALA 1.B 1 13 . 30.702 28.624 -24.300 1.00 18.35 13 1.B 78 ? 1 +ATOM C C ALA 1.B 1 13 . 29.669 29.681 -23.914 1.00 19.14 13 1.B 79 ? 1 +ATOM O O ALA 1.B 1 13 . 30.019 30.770 -23.470 1.00 18.94 13 1.B 80 ? 1 +ATOM C CB ALA 1.B 1 13 . 30.978 27.717 -23.120 1.00 12.94 13 1.B 81 ? 1 +ATOM N N ILE 1.B 1 14 . 28.403 29.326 -24.099 1.00 16.81 14 1.B 82 ? 1 +ATOM C CA ILE 1.B 1 14 . 27.359 30.360 -24.013 1.00 18.73 14 1.B 83 ? 1 +ATOM C C ILE 1.B 1 14 . 26.168 29.788 -23.250 1.00 18.35 14 1.B 84 ? 1 +ATOM O O ILE 1.B 1 14 . 25.727 28.685 -23.579 1.00 20.32 14 1.B 85 ? 1 +ATOM C CB ILE 1.B 1 14 . 26.921 30.690 -25.457 1.00 20.32 14 1.B 86 ? 1 +ATOM C CG1 ILE 1.B 1 14 . 28.043 31.273 -26.316 1.00 22.35 14 1.B 87 ? 1 +ATOM C CG2 ILE 1.B 1 14 . 25.697 31.586 -25.455 1.00 26.56 14 1.B 88 ? 1 +ATOM C CD1 ILE 1.B 1 14 . 27.856 31.101 -27.806 1.00 22.92 14 1.B 89 ? 1 +ATOM N N VAL 1.B 1 15 . 25.640 30.520 -22.285 1.00 16.08 15 1.B 90 ? 1 +ATOM C CA VAL 1.B 1 15 . 24.388 30.058 -21.696 1.00 11.92 15 1.B 91 ? 1 +ATOM C C VAL 1.B 1 15 . 23.219 30.536 -22.580 1.00 13.14 15 1.B 92 ? 1 +ATOM O O VAL 1.B 1 15 . 23.066 31.732 -22.832 1.00 14.72 15 1.B 93 ? 1 +ATOM C CB VAL 1.B 1 15 . 24.187 30.626 -20.282 1.00 15.82 15 1.B 94 ? 1 +ATOM C CG1 VAL 1.B 1 15 . 23.045 29.866 -19.628 1.00 14.32 15 1.B 95 ? 1 +ATOM C CG2 VAL 1.B 1 15 . 25.466 30.494 -19.458 1.00 15.72 15 1.B 96 ? 1 +ATOM N N MET 1.B 1 16 . 22.337 29.610 -22.900 1.00 15.16 16 1.B 97 ? 1 +ATOM C CA MET 1.B 1 16 . 21.125 29.854 -23.660 1.00 15.33 16 1.B 98 ? 1 +ATOM C C MET 1.B 1 16 . 19.924 29.770 -22.747 1.00 17.49 16 1.B 99 ? 1 +ATOM O O MET 1.B 1 16 . 19.749 28.811 -22.003 1.00 16.91 16 1.B 100 ? 1 +ATOM C CB MET 1.B 1 16 . 21.055 28.856 -24.814 1.00 13.08 16 1.B 101 ? 1 +ATOM C CG MET 1.B 1 16 . 22.341 28.847 -25.641 1.00 11.70 16 1.B 102 ? 1 +ATOM S SD MET 1.B 1 16 . 22.260 27.566 -26.921 1.00 17.21 16 1.B 103 ? 1 +ATOM C CE MET 1.B 1 16 . 20.930 28.193 -27.939 1.00 15.60 16 1.B 104 ? 1 +ATOM N N PHE 1.B 1 17 . 19.109 30.830 -22.793 1.00 14.93 17 1.B 105 ? 1 +ATOM C CA PHE 1.B 1 17 . 18.028 30.996 -21.836 1.00 17.70 17 1.B 106 ? 1 +ATOM C C PHE 1.B 1 17 . 16.687 30.926 -22.585 1.00 15.39 17 1.B 107 ? 1 +ATOM O O PHE 1.B 1 17 . 16.732 31.072 -23.819 1.00 14.92 17 1.B 108 ? 1 +ATOM C CB PHE 1.B 1 17 . 18.139 32.384 -21.200 1.00 13.94 17 1.B 109 ? 1 +ATOM C CG PHE 1.B 1 17 . 19.267 32.496 -20.170 1.00 14.84 17 1.B 110 ? 1 +ATOM C CD1 PHE 1.B 1 17 . 19.050 32.167 -18.852 1.00 14.52 17 1.B 111 ? 1 +ATOM C CD2 PHE 1.B 1 17 . 20.496 32.976 -20.591 1.00 15.17 17 1.B 112 ? 1 +ATOM C CE1 PHE 1.B 1 17 . 20.051 32.258 -17.895 1.00 15.39 17 1.B 113 ? 1 +ATOM C CE2 PHE 1.B 1 17 . 21.492 33.108 -19.640 1.00 16.06 17 1.B 114 ? 1 +ATOM C CZ PHE 1.B 1 17 . 21.292 32.696 -18.334 1.00 16.82 17 1.B 115 ? 1 +ATOM N N PRO 1.B 1 18 . 15.644 30.657 -21.830 1.00 14.35 18 1.B 116 ? 1 +ATOM C CA PRO 1.B 1 18 . 14.293 30.534 -22.421 1.00 13.27 18 1.B 117 ? 1 +ATOM C C PRO 1.B 1 18 . 13.722 31.923 -22.675 1.00 10.86 18 1.B 118 ? 1 +ATOM O O PRO 1.B 1 18 . 12.949 32.505 -21.927 1.00 15.70 18 1.B 119 ? 1 +ATOM C CB PRO 1.B 1 18 . 13.534 29.745 -21.352 1.00 14.88 18 1.B 120 ? 1 +ATOM C CG PRO 1.B 1 18 . 14.202 30.127 -20.071 1.00 13.20 18 1.B 121 ? 1 +ATOM C CD PRO 1.B 1 18 . 15.659 30.258 -20.401 1.00 13.32 18 1.B 122 ? 1 +ATOM N N VAL 1.B 1 19 . 14.198 32.456 -23.791 1.00 12.89 19 1.B 123 ? 1 +ATOM C CA VAL 1.B 1 19 . 13.895 33.865 -24.091 1.00 15.92 19 1.B 124 ? 1 +ATOM C C VAL 1.B 1 19 . 12.529 34.049 -24.724 1.00 14.23 19 1.B 125 ? 1 +ATOM O O VAL 1.B 1 19 . 12.206 33.417 -25.739 1.00 18.00 19 1.B 126 ? 1 +ATOM C CB VAL 1.B 1 19 . 14.974 34.429 -25.051 1.00 18.52 19 1.B 127 ? 1 +ATOM C CG1 VAL 1.B 1 19 . 14.506 35.777 -25.586 1.00 19.02 19 1.B 128 ? 1 +ATOM C CG2 VAL 1.B 1 19 . 16.278 34.565 -24.276 1.00 21.41 19 1.B 129 ? 1 +ATOM N N GLY 1.B 1 20 . 11.752 34.953 -24.136 1.00 19.23 20 1.B 130 ? 1 +ATOM C CA GLY 1.B 1 20 . 10.475 35.328 -24.724 1.00 24.53 20 1.B 131 ? 1 +ATOM C C GLY 1.B 1 20 . 9.969 36.634 -24.123 1.00 31.32 20 1.B 132 ? 1 +ATOM O O GLY 1.B 1 20 . 10.635 37.232 -23.271 1.00 32.84 20 1.B 133 ? 1 +ATOM N N GLU 1.B 1 21 . 8.776 37.053 -24.544 1.00 29.71 21 1.B 134 ? 1 +ATOM C CA GLU 1.B 1 21 . 8.264 38.340 -24.072 1.00 31.97 21 1.B 135 ? 1 +ATOM C C GLU 1.B 1 21 . 7.411 38.230 -22.818 1.00 28.47 21 1.B 136 ? 1 +ATOM O O GLU 1.B 1 21 . 7.349 39.157 -22.000 1.00 31.96 21 1.B 137 ? 1 +ATOM C CB GLU 1.B 1 21 . 7.439 39.004 -25.185 1.00 37.89 21 1.B 138 ? 1 +ATOM C CG GLU 1.B 1 21 . 8.247 39.399 -26.407 1.00 45.03 21 1.B 139 ? 1 +ATOM C CD GLU 1.B 1 21 . 9.652 39.869 -26.073 1.00 51.78 21 1.B 140 ? 1 +ATOM O OE1 GLU 1.B 1 21 . 9.821 40.620 -25.086 1.00 49.04 21 1.B 141 ? 1 +ATOM O OE2 GLU 1.B 1 21 . 10.584 39.520 -26.835 1.00 52.10 21 1.B 142 ? 1 +ATOM N N LYS 1.B 1 22 . 6.703 37.121 -22.668 1.00 26.14 22 1.B 143 ? 1 +ATOM C CA LYS 1.B 1 22 . 5.747 36.985 -21.566 1.00 26.69 22 1.B 144 ? 1 +ATOM C C LYS 1.B 1 22 . 6.503 36.914 -20.244 1.00 28.52 22 1.B 145 ? 1 +ATOM O O LYS 1.B 1 22 . 7.423 36.106 -20.117 1.00 25.14 22 1.B 146 ? 1 +ATOM C CB LYS 1.B 1 22 . 4.923 35.708 -21.741 1.00 29.32 22 1.B 147 ? 1 +ATOM C CG LYS 1.B 1 22 . 3.990 35.706 -22.940 0.00 33.24 22 1.B 148 ? 1 +ATOM C CD LYS 1.B 1 22 . 3.219 34.397 -23.025 0.00 37.17 22 1.B 149 ? 1 +ATOM C CE LYS 1.B 1 22 . 2.286 34.374 -24.223 1.00 41.10 22 1.B 150 ? 1 +ATOM N NZ LYS 1.B 1 22 . 0.959 34.980 -23.901 1.00 44.84 22 1.B 151 ? 1 +ATOM N N PRO 1.B 1 23 . 6.088 37.681 -19.247 1.00 32.17 23 1.B 152 ? 1 +ATOM C CA PRO 1.B 1 23 . 6.757 37.652 -17.945 1.00 30.13 23 1.B 153 ? 1 +ATOM C C PRO 1.B 1 23 . 6.855 36.225 -17.386 1.00 26.07 23 1.B 154 ? 1 +ATOM O O PRO 1.B 1 23 . 5.927 35.437 -17.486 1.00 21.86 23 1.B 155 ? 1 +ATOM C CB PRO 1.B 1 23 . 5.803 38.456 -17.049 1.00 35.07 23 1.B 156 ? 1 +ATOM C CG PRO 1.B 1 23 . 5.089 39.372 -17.998 1.00 35.56 23 1.B 157 ? 1 +ATOM C CD PRO 1.B 1 23 . 4.916 38.584 -19.267 1.00 35.47 23 1.B 158 ? 1 +ATOM N N ASN 1.B 1 24 . 8.013 35.898 -16.825 1.00 24.08 24 1.B 159 ? 1 +ATOM C CA ASN 1.B 1 24 . 8.198 34.591 -16.183 1.00 18.18 24 1.B 160 ? 1 +ATOM C C ASN 1.B 1 24 . 8.935 34.824 -14.876 1.00 18.88 24 1.B 161 ? 1 +ATOM O O ASN 1.B 1 24 . 10.082 34.398 -14.756 1.00 24.30 24 1.B 162 ? 1 +ATOM C CB ASN 1.B 1 24 . 9.043 33.721 -17.106 1.00 18.59 24 1.B 163 ? 1 +ATOM C CG ASN 1.B 1 24 . 9.117 32.264 -16.700 1.00 18.99 24 1.B 164 ? 1 +ATOM O OD1 ASN 1.B 1 24 . 8.538 31.867 -15.700 1.00 20.43 24 1.B 165 ? 1 +ATOM N ND2 ASN 1.B 1 24 . 9.818 31.470 -17.512 1.00 18.44 24 1.B 166 ? 1 +ATOM N N PRO 1.B 1 25 . 8.322 35.516 -13.931 1.00 25.54 25 1.B 167 ? 1 +ATOM C CA PRO 1.B 1 25 . 9.044 35.974 -12.743 1.00 25.05 25 1.B 168 ? 1 +ATOM C C PRO 1.B 1 25 . 9.565 34.849 -11.863 1.00 23.82 25 1.B 169 ? 1 +ATOM O O PRO 1.B 1 25 . 10.545 35.061 -11.142 1.00 22.82 25 1.B 170 ? 1 +ATOM C CB PRO 1.B 1 25 . 8.011 36.828 -12.007 1.00 25.73 25 1.B 171 ? 1 +ATOM C CG PRO 1.B 1 25 . 6.683 36.309 -12.468 1.00 24.67 25 1.B 172 ? 1 +ATOM C CD PRO 1.B 1 25 . 6.889 35.890 -13.897 1.00 28.07 25 1.B 173 ? 1 +ATOM N N LYS 1.B 1 26 . 9.010 33.648 -11.938 1.00 19.93 26 1.B 174 ? 1 +ATOM C CA LYS 1.B 1 26 . 9.458 32.536 -11.112 1.00 21.43 26 1.B 175 ? 1 +ATOM C C LYS 1.B 1 26 . 10.448 31.642 -11.858 1.00 19.25 26 1.B 176 ? 1 +ATOM O O LYS 1.B 1 26 . 11.009 30.738 -11.233 1.00 20.46 26 1.B 177 ? 1 +ATOM C CB LYS 1.B 1 26 . 8.299 31.659 -10.638 1.00 23.80 26 1.B 178 ? 1 +ATOM C CG LYS 1.B 1 26 . 7.228 32.342 -9.801 1.00 25.62 26 1.B 179 ? 1 +ATOM C CD LYS 1.B 1 26 . 6.394 31.291 -9.061 1.00 26.13 26 1.B 180 ? 1 +ATOM C CE LYS 1.B 1 26 . 5.146 31.903 -8.442 1.00 29.52 26 1.B 181 ? 1 +ATOM N NZ LYS 1.B 1 26 . 4.301 32.619 -9.447 1.00 31.70 26 1.B 182 ? 1 +ATOM N N GLY 1.B 1 27 . 10.737 31.970 -13.109 1.00 18.82 27 1.B 183 ? 1 +ATOM C CA GLY 1.B 1 27 . 11.710 31.173 -13.864 1.00 19.92 27 1.B 184 ? 1 +ATOM C C GLY 1.B 1 27 . 11.215 29.744 -14.052 1.00 19.12 27 1.B 185 ? 1 +ATOM O O GLY 1.B 1 27 . 11.958 28.774 -13.854 1.00 16.20 27 1.B 186 ? 1 +ATOM N N ALA 1.B 1 28 . 9.938 29.646 -14.401 1.00 14.12 28 1.B 187 ? 1 +ATOM C CA ALA 1.B 1 28 . 9.312 28.365 -14.750 1.00 15.63 28 1.B 188 ? 1 +ATOM C C ALA 1.B 1 28 . 9.868 27.997 -16.114 1.00 17.89 28 1.B 189 ? 1 +ATOM O O ALA 1.B 1 28 . 9.604 28.598 -17.148 1.00 18.42 28 1.B 190 ? 1 +ATOM C CB ALA 1.B 1 28 . 7.801 28.489 -14.836 1.00 20.82 28 1.B 191 ? 1 +ATOM N N ALA 1.B 1 29 . 10.734 26.989 -16.062 1.00 13.69 29 1.B 192 ? 1 +ATOM C CA ALA 1.B 1 29 . 11.469 26.661 -17.274 1.00 14.70 29 1.B 193 ? 1 +ATOM C C ALA 1.B 1 29 . 12.376 25.455 -17.017 1.00 14.08 29 1.B 194 ? 1 +ATOM O O ALA 1.B 1 29 . 12.631 25.129 -15.846 1.00 13.00 29 1.B 195 ? 1 +ATOM C CB ALA 1.B 1 29 . 12.440 27.861 -17.498 1.00 17.08 29 1.B 196 ? 1 +ATOM N N MET 1.B 1 30 . 12.913 24.926 -18.104 1.00 13.68 30 1.B 197 ? 1 +ATOM C CA MET 1.B 1 30 . 14.017 23.956 -17.979 1.00 10.99 30 1.B 198 ? 1 +ATOM C C MET 1.B 1 30 . 15.246 24.671 -17.455 1.00 11.96 30 1.B 199 ? 1 +ATOM O O MET 1.B 1 30 . 15.313 25.900 -17.519 1.00 14.33 30 1.B 200 ? 1 +ATOM C CB MET 1.B 1 30 . 14.341 23.412 -19.391 1.00 11.92 30 1.B 201 ? 1 +ATOM C CG MET 1.B 1 30 . 13.111 22.722 -20.009 1.00 12.92 30 1.B 202 ? 1 +ATOM S SD MET 1.B 1 30 . 12.812 21.105 -19.243 1.00 14.73 30 1.B 203 ? 1 +ATOM C CE MET 1.B 1 30 . 14.322 20.273 -19.765 1.00 12.46 30 1.B 204 ? 1 +ATOM N N LYS 1.B 1 31 . 16.253 23.932 -17.006 1.00 12.55 31 1.B 205 ? 1 +ATOM C CA LYS 1.B 1 31 . 17.539 24.602 -16.746 1.00 12.77 31 1.B 206 ? 1 +ATOM C C LYS 1.B 1 31 . 18.081 25.151 -18.067 1.00 13.28 31 1.B 207 ? 1 +ATOM O O LYS 1.B 1 31 . 17.935 24.483 -19.088 1.00 12.77 31 1.B 208 ? 1 +ATOM C CB LYS 1.B 1 31 . 18.549 23.578 -16.229 1.00 13.27 31 1.B 209 ? 1 +ATOM C CG LYS 1.B 1 31 . 18.122 23.031 -14.854 1.00 14.56 31 1.B 210 ? 1 +ATOM C CD LYS 1.B 1 31 . 19.148 21.969 -14.458 1.00 21.12 31 1.B 211 ? 1 +ATOM C CE LYS 1.B 1 31 . 19.050 21.641 -12.974 1.00 23.85 31 1.B 212 ? 1 +ATOM N NZ LYS 1.B 1 31 . 20.144 20.699 -12.565 1.00 23.10 31 1.B 213 ? 1 +ATOM N N PRO 1.B 1 32 . 18.729 26.306 -17.999 1.00 12.99 32 1.B 214 ? 1 +ATOM C CA PRO 1.B 1 32 . 19.379 26.864 -19.208 1.00 16.03 32 1.B 215 ? 1 +ATOM C C PRO 1.B 1 32 . 20.416 25.877 -19.730 1.00 16.62 32 1.B 216 ? 1 +ATOM O O PRO 1.B 1 32 . 20.905 25.030 -18.972 1.00 19.17 32 1.B 217 ? 1 +ATOM C CB PRO 1.B 1 32 . 20.099 28.114 -18.685 1.00 15.15 32 1.B 218 ? 1 +ATOM C CG PRO 1.B 1 32 . 19.251 28.507 -17.514 1.00 20.36 32 1.B 219 ? 1 +ATOM C CD PRO 1.B 1 32 . 18.907 27.192 -16.838 1.00 15.07 32 1.B 220 ? 1 +ATOM N N VAL 1.B 1 33 . 20.697 25.987 -21.011 1.00 14.88 33 1.B 221 ? 1 +ATOM C CA VAL 1.B 1 33 . 21.650 25.119 -21.687 1.00 12.17 33 1.B 222 ? 1 +ATOM C C VAL 1.B 1 33 . 22.984 25.855 -21.895 1.00 15.71 33 1.B 223 ? 1 +ATOM O O VAL 1.B 1 33 . 23.005 26.990 -22.397 1.00 14.16 33 1.B 224 ? 1 +ATOM C CB VAL 1.B 1 33 . 21.070 24.767 -23.082 1.00 12.05 33 1.B 225 ? 1 +ATOM C CG1 VAL 1.B 1 33 . 22.082 23.966 -23.873 1.00 12.07 33 1.B 226 ? 1 +ATOM C CG2 VAL 1.B 1 33 . 19.793 23.930 -22.907 1.00 11.35 33 1.B 227 ? 1 +ATOM N N VAL 1.B 1 34 . 24.068 25.212 -21.465 1.00 12.28 34 1.B 228 ? 1 +ATOM C CA VAL 1.B 1 34 . 25.400 25.743 -21.756 1.00 14.14 34 1.B 229 ? 1 +ATOM C C VAL 1.B 1 34 . 25.918 25.076 -23.011 1.00 14.97 34 1.B 230 ? 1 +ATOM O O VAL 1.B 1 34 . 26.248 23.883 -23.033 1.00 14.07 34 1.B 231 ? 1 +ATOM C CB VAL 1.B 1 34 . 26.399 25.566 -20.594 1.00 14.49 34 1.B 232 ? 1 +ATOM C CG1 VAL 1.B 1 34 . 27.730 26.194 -21.038 1.00 17.96 34 1.B 233 ? 1 +ATOM C CG2 VAL 1.B 1 34 . 25.929 26.260 -19.328 1.00 16.99 34 1.B 234 ? 1 +ATOM N N PHE 1.B 1 35 . 25.963 25.848 -24.104 1.00 15.32 35 1.B 235 ? 1 +ATOM C CA PHE 1.B 1 35 . 26.436 25.324 -25.380 1.00 13.37 35 1.B 236 ? 1 +ATOM C C PHE 1.B 1 35 . 27.947 25.609 -25.536 1.00 17.07 35 1.B 237 ? 1 +ATOM O O PHE 1.B 1 35 . 28.344 26.768 -25.365 1.00 17.67 35 1.B 238 ? 1 +ATOM C CB PHE 1.B 1 35 . 25.705 26.035 -26.519 1.00 15.48 35 1.B 239 ? 1 +ATOM C CG PHE 1.B 1 35 . 26.153 25.654 -27.914 1.00 17.76 35 1.B 240 ? 1 +ATOM C CD1 PHE 1.B 1 35 . 25.859 24.433 -28.476 1.00 14.52 35 1.B 241 ? 1 +ATOM C CD2 PHE 1.B 1 35 . 26.869 26.562 -28.686 1.00 17.45 35 1.B 242 ? 1 +ATOM C CE1 PHE 1.B 1 35 . 26.189 24.129 -29.787 1.00 16.03 35 1.B 243 ? 1 +ATOM C CE2 PHE 1.B 1 35 . 27.244 26.252 -29.981 1.00 14.76 35 1.B 244 ? 1 +ATOM C CZ PHE 1.B 1 35 . 26.960 25.015 -30.528 1.00 16.20 35 1.B 245 ? 1 +ATOM N N ASN 1.B 1 36 . 28.664 24.548 -25.849 1.00 13.44 36 1.B 246 ? 1 +ATOM C CA ASN 1.B 1 36 . 30.123 24.601 -26.020 1.00 12.32 36 1.B 247 ? 1 +ATOM C C ASN 1.B 1 36 . 30.462 24.969 -27.458 1.00 9.08 36 1.B 248 ? 1 +ATOM O O ASN 1.B 1 36 . 30.570 24.057 -28.284 1.00 14.34 36 1.B 249 ? 1 +ATOM C CB ASN 1.B 1 36 . 30.752 23.267 -25.601 1.00 14.27 36 1.B 250 ? 1 +ATOM C CG ASN 1.B 1 36 . 32.237 23.495 -25.334 1.00 19.43 36 1.B 251 ? 1 +ATOM O OD1 ASN 1.B 1 36 . 32.828 24.236 -26.132 1.00 13.93 36 1.B 252 ? 1 +ATOM N ND2 ASN 1.B 1 36 . 32.743 22.877 -24.280 1.00 21.30 36 1.B 253 ? 1 +ATOM N N HIS 1.B 1 37 . 30.543 26.273 -27.718 1.00 12.75 37 1.B 254 ? 1 +ATOM C CA HIS 1.B 1 37 . 30.782 26.726 -29.091 1.00 16.19 37 1.B 255 ? 1 +ATOM C C HIS 1.B 1 37 . 32.134 26.240 -29.609 1.00 16.90 37 1.B 256 ? 1 +ATOM O O HIS 1.B 1 37 . 32.262 25.821 -30.752 1.00 13.05 37 1.B 257 ? 1 +ATOM C CB HIS 1.B 1 37 . 30.677 28.248 -29.208 1.00 17.16 37 1.B 258 ? 1 +ATOM C CG HIS 1.B 1 37 . 30.302 28.720 -30.591 1.00 19.03 37 1.B 259 ? 1 +ATOM N ND1 HIS 1.B 1 37 . 31.209 28.776 -31.631 1.00 18.02 37 1.B 260 ? 1 +ATOM C CD2 HIS 1.B 1 37 . 29.130 29.170 -31.099 1.00 17.42 37 1.B 261 ? 1 +ATOM C CE1 HIS 1.B 1 37 . 30.587 29.208 -32.724 1.00 20.20 37 1.B 262 ? 1 +ATOM N NE2 HIS 1.B 1 37 . 29.322 29.474 -32.429 1.00 19.11 37 1.B 263 ? 1 +ATOM N N LEU 1.B 1 38 . 33.115 26.302 -28.722 1.00 16.79 38 1.B 264 ? 1 +ATOM C CA LEU 1.B 1 38 . 34.484 25.906 -29.099 1.00 17.35 38 1.B 265 ? 1 +ATOM C C LEU 1.B 1 38 . 34.550 24.518 -29.687 1.00 19.64 38 1.B 266 ? 1 +ATOM O O LEU 1.B 1 38 . 35.139 24.216 -30.731 1.00 17.40 38 1.B 267 ? 1 +ATOM C CB LEU 1.B 1 38 . 35.319 25.967 -27.799 1.00 13.93 38 1.B 268 ? 1 +ATOM C CG LEU 1.B 1 38 . 36.790 25.566 -27.963 1.00 19.56 38 1.B 269 ? 1 +ATOM C CD1 LEU 1.B 1 38 . 37.555 26.668 -28.676 1.00 18.54 38 1.B 270 ? 1 +ATOM C CD2 LEU 1.B 1 38 . 37.350 25.250 -26.583 1.00 15.26 38 1.B 271 ? 1 +ATOM N N ILE 1.B 1 39 . 33.974 23.566 -28.937 1.00 15.25 39 1.B 272 ? 1 +ATOM C CA ILE 1.B 1 39 . 33.978 22.178 -29.388 1.00 14.47 39 1.B 273 ? 1 +ATOM C C ILE 1.B 1 39 . 33.173 22.030 -30.671 1.00 14.89 39 1.B 274 ? 1 +ATOM O O ILE 1.B 1 39 . 33.531 21.281 -31.577 1.00 20.84 39 1.B 275 ? 1 +ATOM C CB ILE 1.B 1 39 . 33.378 21.362 -28.214 1.00 21.33 39 1.B 276 ? 1 +ATOM C CG1 ILE 1.B 1 39 . 34.445 21.149 -27.113 1.00 16.80 39 1.B 277 ? 1 +ATOM C CG2 ILE 1.B 1 39 . 32.681 20.110 -28.670 1.00 31.82 39 1.B 278 ? 1 +ATOM C CD1 ILE 1.B 1 39 . 34.097 20.017 -26.171 0.00 16.80 39 1.B 279 ? 1 +ATOM N N HIS 1.B 1 40 . 32.065 22.769 -30.785 1.00 13.34 40 1.B 280 ? 1 +ATOM C CA HIS 1.B 1 40 . 31.233 22.568 -31.973 1.00 15.47 40 1.B 281 ? 1 +ATOM C C HIS 1.B 1 40 . 31.908 23.083 -33.244 1.00 17.46 40 1.B 282 ? 1 +ATOM O O HIS 1.B 1 40 . 31.982 22.368 -34.261 1.00 17.80 40 1.B 283 ? 1 +ATOM C CB HIS 1.B 1 40 . 29.841 23.222 -31.800 1.00 12.04 40 1.B 284 ? 1 +ATOM C CG HIS 1.B 1 40 . 28.909 22.298 -31.049 1.00 15.10 40 1.B 285 ? 1 +ATOM N ND1 HIS 1.B 1 40 . 28.911 22.217 -29.680 1.00 16.57 40 1.B 286 ? 1 +ATOM C CD2 HIS 1.B 1 40 . 27.994 21.400 -31.483 1.00 17.12 40 1.B 287 ? 1 +ATOM C CE1 HIS 1.B 1 40 . 28.019 21.316 -29.284 1.00 18.41 40 1.B 288 ? 1 +ATOM N NE2 HIS 1.B 1 40 . 27.451 20.803 -30.363 1.00 18.82 40 1.B 289 ? 1 +ATOM N N GLU 1.B 1 41 . 32.360 24.337 -33.175 1.00 21.97 41 1.B 290 ? 1 +ATOM C CA GLU 1.B 1 41 . 32.943 24.884 -34.406 1.00 23.19 41 1.B 291 ? 1 +ATOM C C GLU 1.B 1 41 . 34.224 24.171 -34.810 1.00 24.70 41 1.B 292 ? 1 +ATOM O O GLU 1.B 1 41 . 34.614 24.205 -35.979 1.00 23.00 41 1.B 293 ? 1 +ATOM C CB GLU 1.B 1 41 . 33.168 26.391 -34.261 1.00 18.14 41 1.B 294 ? 1 +ATOM C CG GLU 1.B 1 41 . 34.411 26.653 -33.420 1.00 21.93 41 1.B 295 ? 1 +ATOM C CD GLU 1.B 1 41 . 34.578 28.130 -33.167 1.00 22.33 41 1.B 296 ? 1 +ATOM O OE1 GLU 1.B 1 41 . 33.756 28.732 -32.453 1.00 23.22 41 1.B 297 ? 1 +ATOM O OE2 GLU 1.B 1 41 . 35.550 28.685 -33.734 1.00 27.81 41 1.B 298 ? 1 +ATOM N N LYS 1.B 1 42 . 34.925 23.496 -33.909 1.00 19.74 42 1.B 299 ? 1 +ATOM C CA LYS 1.B 1 42 . 36.097 22.727 -34.312 1.00 23.69 42 1.B 300 ? 1 +ATOM C C LYS 1.B 1 42 . 35.692 21.492 -35.101 1.00 24.63 42 1.B 301 ? 1 +ATOM O O LYS 1.B 1 42 . 36.500 20.910 -35.820 1.00 25.76 42 1.B 302 ? 1 +ATOM C CB LYS 1.B 1 42 . 36.917 22.308 -33.079 1.00 25.01 42 1.B 303 ? 1 +ATOM C CG LYS 1.B 1 42 . 37.719 23.438 -32.448 1.00 27.12 42 1.B 304 ? 1 +ATOM C CD LYS 1.B 1 42 . 38.620 22.888 -31.357 1.00 27.90 42 1.B 305 ? 1 +ATOM C CE LYS 1.B 1 42 . 39.147 23.955 -30.429 1.00 24.12 42 1.B 306 ? 1 +ATOM N NZ LYS 1.B 1 42 . 39.995 23.338 -29.358 1.00 27.72 42 1.B 307 ? 1 +ATOM N N LYS 1.B 1 43 . 34.426 21.077 -34.975 1.00 22.42 43 1.B 308 ? 1 +ATOM C CA LYS 1.B 1 43 . 33.995 19.830 -35.590 1.00 25.72 43 1.B 309 ? 1 +ATOM C C LYS 1.B 1 43 . 33.163 20.084 -36.843 1.00 25.34 43 1.B 310 ? 1 +ATOM O O LYS 1.B 1 43 . 33.095 19.298 -37.780 1.00 26.67 43 1.B 311 ? 1 +ATOM C CB LYS 1.B 1 43 . 33.114 19.066 -34.584 1.00 28.13 43 1.B 312 ? 1 +ATOM C CG LYS 1.B 1 43 . 33.816 17.900 -33.917 1.00 35.96 43 1.B 313 ? 1 +ATOM C CD LYS 1.B 1 43 . 34.320 16.891 -34.942 1.00 35.57 43 1.B 314 ? 1 +ATOM C CE LYS 1.B 1 43 . 34.794 15.614 -34.264 1.00 41.29 43 1.B 315 ? 1 +ATOM N NZ LYS 1.B 1 43 . 36.008 15.060 -34.937 1.00 45.58 43 1.B 316 ? 1 +ATOM N N ILE 1.B 1 44 . 32.426 21.188 -36.791 1.00 29.15 44 1.B 317 ? 1 +ATOM C CA ILE 1.B 1 44 . 31.494 21.537 -37.861 1.00 26.47 44 1.B 318 ? 1 +ATOM C C ILE 1.B 1 44 . 32.046 22.745 -38.618 1.00 27.99 44 1.B 319 ? 1 +ATOM O O ILE 1.B 1 44 . 32.087 23.850 -38.082 1.00 29.56 44 1.B 320 ? 1 +ATOM C CB ILE 1.B 1 44 . 30.108 21.876 -37.280 1.00 23.66 44 1.B 321 ? 1 +ATOM C CG1 ILE 1.B 1 44 . 29.616 20.794 -36.314 1.00 20.75 44 1.B 322 ? 1 +ATOM C CG2 ILE 1.B 1 44 . 29.111 22.113 -38.412 1.00 22.15 44 1.B 323 ? 1 +ATOM C CD1 ILE 1.B 1 44 . 29.423 19.418 -36.898 1.00 26.13 44 1.B 324 ? 1 +ATOM N N ALA 1.B 1 45 . 32.429 22.463 -39.844 1.00 32.13 45 1.B 325 ? 1 +ATOM C CA ALA 1.B 1 45 . 33.119 23.305 -40.795 1.00 34.71 45 1.B 326 ? 1 +ATOM C C ALA 1.B 1 45 . 32.394 24.585 -41.163 1.00 31.09 45 1.B 327 ? 1 +ATOM O O ALA 1.B 1 45 . 33.000 25.650 -41.173 1.00 42.74 45 1.B 328 ? 1 +ATOM C CB ALA 1.B 1 45 . 33.416 22.503 -42.065 1.00 42.68 45 1.B 329 ? 1 +ATOM N N ASP 1.B 1 46 . 31.114 24.525 -41.530 1.00 29.69 46 1.B 330 ? 1 +ATOM C CA ASP 1.B 1 46 . 30.456 25.720 -42.046 1.00 26.97 46 1.B 331 ? 1 +ATOM C C ASP 1.B 1 46 . 29.588 26.429 -41.016 1.00 25.92 46 1.B 332 ? 1 +ATOM O O ASP 1.B 1 46 . 28.675 25.820 -40.453 1.00 23.90 46 1.B 333 ? 1 +ATOM C CB ASP 1.B 1 46 . 29.627 25.337 -43.277 1.00 29.84 46 1.B 334 ? 1 +ATOM C CG ASP 1.B 1 46 . 28.731 26.445 -43.788 1.00 33.66 46 1.B 335 ? 1 +ATOM O OD1 ASP 1.B 1 46 . 28.945 27.632 -43.460 1.00 35.29 46 1.B 336 ? 1 +ATOM O OD2 ASP 1.B 1 46 . 27.777 26.112 -44.527 1.00 52.55 46 1.B 337 ? 1 +ATOM N N CYS 1.B 1 47 . 29.834 27.717 -40.791 1.00 24.08 47 1.B 338 ? 1 +ATOM C CA CYS 1.B 1 47 . 29.087 28.468 -39.787 1.00 21.47 47 1.B 339 ? 1 +ATOM C C CYS 1.B 1 47 . 27.586 28.413 -40.084 1.00 25.94 47 1.B 340 ? 1 +ATOM O O CYS 1.B 1 47 . 26.751 28.399 -39.178 1.00 18.62 47 1.B 341 ? 1 +ATOM C CB CYS 1.B 1 47 . 29.467 29.954 -39.842 1.00 21.24 47 1.B 342 ? 1 +ATOM S SG CYS 1.B 1 47 . 31.205 30.295 -39.594 1.00 25.78 47 1.B 343 ? 1 +ATOM N N GLU 1.B 1 48 . 27.305 28.449 -41.398 1.00 22.59 48 1.B 344 ? 1 +ATOM C CA GLU 1.B 1 48 . 25.920 28.495 -41.843 1.00 25.06 48 1.B 345 ? 1 +ATOM C C GLU 1.B 1 48 . 25.150 27.212 -41.633 1.00 23.69 48 1.B 346 ? 1 +ATOM O O GLU 1.B 1 48 . 23.914 27.221 -41.731 1.00 27.01 48 1.B 347 ? 1 +ATOM C CB GLU 1.B 1 48 . 25.891 28.974 -43.314 1.00 27.05 48 1.B 348 ? 1 +ATOM C CG GLU 1.B 1 48 . 25.873 30.503 -43.304 1.00 36.22 48 1.B 349 ? 1 +ATOM C CD GLU 1.B 1 48 . 25.473 31.126 -44.628 1.00 41.32 48 1.B 350 ? 1 +ATOM O OE1 GLU 1.B 1 48 . 24.740 30.478 -45.403 1.00 39.13 48 1.B 351 ? 1 +ATOM O OE2 GLU 1.B 1 48 . 25.901 32.279 -44.865 1.00 44.72 48 1.B 352 ? 1 +ATOM N N THR 1.B 1 49 . 25.823 26.085 -41.392 1.00 25.08 49 1.B 353 ? 1 +ATOM C CA THR 1.B 1 49 . 25.118 24.833 -41.104 1.00 25.89 49 1.B 354 ? 1 +ATOM C C THR 1.B 1 49 . 24.171 25.055 -39.916 1.00 22.74 49 1.B 355 ? 1 +ATOM O O THR 1.B 1 49 . 22.994 24.671 -39.936 1.00 19.86 49 1.B 356 ? 1 +ATOM C CB THR 1.B 1 49 . 26.118 23.714 -40.810 1.00 24.49 49 1.B 357 ? 1 +ATOM O OG1 THR 1.B 1 49 . 26.829 23.354 -42.008 1.00 25.83 49 1.B 358 ? 1 +ATOM C CG2 THR 1.B 1 49 . 25.452 22.429 -40.344 1.00 28.56 49 1.B 359 ? 1 +ATOM N N CYS 1.B 1 50 . 24.678 25.723 -38.891 1.00 17.89 50 1.B 360 ? 1 +ATOM C CA CYS 1.B 1 50 . 23.855 26.132 -37.756 1.00 20.07 50 1.B 361 ? 1 +ATOM C C CYS 1.B 1 50 . 23.206 27.492 -37.878 1.00 16.27 50 1.B 362 ? 1 +ATOM O O CYS 1.B 1 50 . 22.011 27.680 -37.661 1.00 18.23 50 1.B 363 ? 1 +ATOM C CB CYS 1.B 1 50 . 24.774 26.132 -36.511 1.00 18.01 50 1.B 364 ? 1 +ATOM S SG CYS 1.B 1 50 . 25.403 24.457 -36.273 1.00 22.15 50 1.B 365 ? 1 +ATOM N N HIS 1.B 1 51 . 23.955 28.523 -38.258 1.00 16.11 51 1.B 366 ? 1 +ATOM C CA HIS 1.B 1 51 . 23.383 29.864 -38.340 1.00 17.44 51 1.B 367 ? 1 +ATOM C C HIS 1.B 1 51 . 22.784 30.030 -39.735 1.00 25.79 51 1.B 368 ? 1 +ATOM O O HIS 1.B 1 51 . 23.339 30.672 -40.624 1.00 22.02 51 1.B 369 ? 1 +ATOM C CB HIS 1.B 1 51 . 24.453 30.914 -38.060 1.00 17.18 51 1.B 370 ? 1 +ATOM C CG HIS 1.B 1 51 . 25.117 30.787 -36.719 1.00 15.84 51 1.B 371 ? 1 +ATOM N ND1 HIS 1.B 1 51 . 24.567 31.360 -35.605 1.00 18.45 51 1.B 372 ? 1 +ATOM C CD2 HIS 1.B 1 51 . 26.357 30.356 -36.343 1.00 17.25 51 1.B 373 ? 1 +ATOM C CE1 HIS 1.B 1 51 . 25.378 31.184 -34.572 1.00 16.71 51 1.B 374 ? 1 +ATOM N NE2 HIS 1.B 1 51 . 26.492 30.609 -35.008 1.00 16.71 51 1.B 375 ? 1 +ATOM N N HIS 1.B 1 52 . 21.688 29.288 -39.890 1.00 22.37 52 1.B 376 ? 1 +ATOM C CA HIS 1.B 1 52 . 21.133 29.011 -41.213 1.00 19.21 52 1.B 377 ? 1 +ATOM C C HIS 1.B 1 52 . 20.709 30.290 -41.906 1.00 16.91 52 1.B 378 ? 1 +ATOM O O HIS 1.B 1 52 . 20.479 30.299 -43.119 1.00 27.66 52 1.B 379 ? 1 +ATOM C CB HIS 1.B 1 52 . 19.988 28.012 -41.036 1.00 16.90 52 1.B 380 ? 1 +ATOM C CG HIS 1.B 1 52 . 18.792 28.568 -40.342 1.00 19.50 52 1.B 381 ? 1 +ATOM N ND1 HIS 1.B 1 52 . 17.736 29.126 -41.051 1.00 22.91 52 1.B 382 ? 1 +ATOM C CD2 HIS 1.B 1 52 . 18.411 28.621 -39.037 1.00 20.25 52 1.B 383 ? 1 +ATOM C CE1 HIS 1.B 1 52 . 16.806 29.546 -40.214 1.00 23.84 52 1.B 384 ? 1 +ATOM N NE2 HIS 1.B 1 52 . 17.171 29.204 -38.983 1.00 22.30 52 1.B 385 ? 1 +ATOM N N THR 1.B 1 53 . 20.506 31.387 -41.179 1.00 18.37 53 1.B 386 ? 1 +ATOM C CA THR 1.B 1 53 . 20.044 32.562 -41.921 1.00 26.33 53 1.B 387 ? 1 +ATOM C C THR 1.B 1 53 . 21.255 33.365 -42.399 1.00 29.68 53 1.B 388 ? 1 +ATOM O O THR 1.B 1 53 . 21.104 34.406 -43.038 1.00 27.96 53 1.B 389 ? 1 +ATOM C CB THR 1.B 1 53 . 19.129 33.493 -41.126 1.00 26.24 53 1.B 390 ? 1 +ATOM O OG1 THR 1.B 1 53 . 19.833 33.982 -39.986 1.00 24.54 53 1.B 391 ? 1 +ATOM C CG2 THR 1.B 1 53 . 17.852 32.819 -40.641 1.00 25.30 53 1.B 392 ? 1 +ATOM N N GLY 1.B 1 54 . 22.444 32.907 -42.030 1.00 27.83 54 1.B 393 ? 1 +ATOM C CA GLY 1.B 1 54 . 23.655 33.552 -42.535 1.00 29.37 54 1.B 394 ? 1 +ATOM C C GLY 1.B 1 54 . 24.336 34.450 -41.537 1.00 34.61 54 1.B 395 ? 1 +ATOM O O GLY 1.B 1 54 . 25.548 34.663 -41.645 1.00 57.48 54 1.B 396 ? 1 +ATOM N N ASP 1.B 1 55 . 23.616 34.971 -40.550 1.00 33.97 55 1.B 397 ? 1 +ATOM C CA ASP 1.B 1 55 . 24.200 35.872 -39.564 1.00 37.44 55 1.B 398 ? 1 +ATOM C C ASP 1.B 1 55 . 24.328 35.186 -38.214 1.00 36.22 55 1.B 399 ? 1 +ATOM O O ASP 1.B 1 55 . 23.458 34.444 -37.764 1.00 34.61 55 1.B 400 ? 1 +ATOM C CB ASP 1.B 1 55 . 23.402 37.180 -39.494 1.00 38.60 55 1.B 401 ? 1 +ATOM C CG ASP 1.B 1 55 . 23.184 37.683 -40.924 1.00 43.39 55 1.B 402 ? 1 +ATOM O OD1 ASP 1.B 1 55 . 24.167 38.256 -41.454 1.00 40.38 55 1.B 403 ? 1 +ATOM O OD2 ASP 1.B 1 55 . 22.115 37.432 -41.530 1.00 27.95 55 1.B 404 ? 1 +ATOM N N PRO 1.B 1 56 . 25.477 35.363 -37.580 1.00 35.90 56 1.B 405 ? 1 +ATOM C CA PRO 1.B 1 56 . 25.726 34.669 -36.303 1.00 32.96 56 1.B 406 ? 1 +ATOM C C PRO 1.B 1 56 . 25.116 35.476 -35.164 1.00 28.42 56 1.B 407 ? 1 +ATOM O O PRO 1.B 1 56 . 25.806 36.227 -34.471 1.00 27.55 56 1.B 408 ? 1 +ATOM C CB PRO 1.B 1 56 . 27.248 34.688 -36.191 1.00 33.57 56 1.B 409 ? 1 +ATOM C CG PRO 1.B 1 56 . 27.759 35.267 -37.464 1.00 35.96 56 1.B 410 ? 1 +ATOM C CD PRO 1.B 1 56 . 26.650 36.173 -37.955 1.00 37.04 56 1.B 411 ? 1 +ATOM N N VAL 1.B 1 57 . 23.806 35.298 -35.016 1.00 23.06 57 1.B 412 ? 1 +ATOM C CA VAL 1.B 1 57 . 23.074 36.005 -33.959 1.00 21.30 57 1.B 413 ? 1 +ATOM C C VAL 1.B 1 57 . 22.339 34.959 -33.129 1.00 18.52 57 1.B 414 ? 1 +ATOM O O VAL 1.B 1 57 . 22.219 33.836 -33.638 1.00 25.27 57 1.B 415 ? 1 +ATOM C CB VAL 1.B 1 57 . 22.139 37.056 -34.568 1.00 28.93 57 1.B 416 ? 1 +ATOM C CG1 VAL 1.B 1 57 . 22.982 38.002 -35.439 1.00 32.59 57 1.B 417 ? 1 +ATOM C CG2 VAL 1.B 1 57 . 21.065 36.423 -35.445 1.00 20.51 57 1.B 418 ? 1 +ATOM N N SER 1.B 1 58 . 21.940 35.249 -31.900 1.00 20.64 58 1.B 419 ? 1 +ATOM C CA SER 1.B 1 58 . 21.342 34.155 -31.111 1.00 18.54 58 1.B 420 ? 1 +ATOM C C SER 1.B 1 58 . 20.011 33.714 -31.730 1.00 20.38 58 1.B 421 ? 1 +ATOM O O SER 1.B 1 58 . 19.206 34.564 -32.139 1.00 20.70 58 1.B 422 ? 1 +ATOM C CB SER 1.B 1 58 . 21.194 34.592 -29.664 1.00 28.60 58 1.B 423 ? 1 +ATOM O OG SER 1.B 1 58 . 20.392 35.751 -29.551 1.00 41.87 58 1.B 424 ? 1 +ATOM N N CYS 1.B 1 59 . 19.840 32.399 -31.763 1.00 20.35 59 1.B 425 ? 1 +ATOM C CA CYS 1.B 1 59 . 18.676 31.745 -32.342 1.00 18.16 59 1.B 426 ? 1 +ATOM C C CYS 1.B 1 59 . 17.412 32.403 -31.787 1.00 17.82 59 1.B 427 ? 1 +ATOM O O CYS 1.B 1 59 . 16.435 32.562 -32.514 1.00 19.07 59 1.B 428 ? 1 +ATOM C CB CYS 1.B 1 59 . 18.661 30.238 -32.011 1.00 17.21 59 1.B 429 ? 1 +ATOM S SG CYS 1.B 1 59 . 20.255 29.418 -32.254 1.00 19.71 59 1.B 430 ? 1 +ATOM N N SER 1.B 1 60 . 17.407 32.765 -30.502 1.00 14.78 60 1.B 431 ? 1 +ATOM C CA SER 1.B 1 60 . 16.170 33.240 -29.908 1.00 16.17 60 1.B 432 ? 1 +ATOM C C SER 1.B 1 60 . 15.858 34.695 -30.249 1.00 17.05 60 1.B 433 ? 1 +ATOM O O SER 1.B 1 60 . 14.814 35.173 -29.811 1.00 19.67 60 1.B 434 ? 1 +ATOM C CB SER 1.B 1 60 . 16.102 33.113 -28.385 1.00 19.11 60 1.B 435 ? 1 +ATOM O OG SER 1.B 1 60 . 17.194 33.725 -27.762 1.00 19.95 60 1.B 436 ? 1 +ATOM N N THR 1.B 1 61 . 16.719 35.309 -31.067 1.00 18.39 61 1.B 437 ? 1 +ATOM C CA THR 1.B 1 61 . 16.309 36.621 -31.580 1.00 18.92 61 1.B 438 ? 1 +ATOM C C THR 1.B 1 61 . 15.162 36.379 -32.556 1.00 17.23 61 1.B 439 ? 1 +ATOM O O THR 1.B 1 61 . 14.304 37.230 -32.735 1.00 23.51 61 1.B 440 ? 1 +ATOM C CB THR 1.B 1 61 . 17.417 37.370 -32.344 1.00 24.05 61 1.B 441 ? 1 +ATOM O OG1 THR 1.B 1 61 . 17.898 36.524 -33.410 1.00 30.14 61 1.B 442 ? 1 +ATOM C CG2 THR 1.B 1 61 . 18.587 37.636 -31.422 1.00 17.57 61 1.B 443 ? 1 +ATOM N N CYS 1.B 1 62 . 15.151 35.178 -33.132 1.00 18.17 62 1.B 444 ? 1 +ATOM C CA CYS 1.B 1 62 . 13.992 34.889 -33.986 1.00 20.26 62 1.B 445 ? 1 +ATOM C C CYS 1.B 1 62 . 13.061 33.835 -33.410 1.00 23.06 62 1.B 446 ? 1 +ATOM O O CYS 1.B 1 62 . 11.856 33.834 -33.684 1.00 21.81 62 1.B 447 ? 1 +ATOM C CB CYS 1.B 1 62 . 14.571 34.412 -35.336 1.00 15.40 62 1.B 448 ? 1 +ATOM S SG CYS 1.B 1 62 . 15.435 35.771 -36.169 1.00 23.03 62 1.B 449 ? 1 +ATOM N N HIS 1.B 1 63 . 13.656 32.887 -32.694 1.00 20.17 63 1.B 450 ? 1 +ATOM C CA HIS 1.B 1 63 . 12.916 31.744 -32.156 1.00 18.12 63 1.B 451 ? 1 +ATOM C C HIS 1.B 1 63 . 12.719 31.919 -30.652 1.00 16.58 63 1.B 452 ? 1 +ATOM O O HIS 1.B 1 63 . 13.487 31.383 -29.840 1.00 17.93 63 1.B 453 ? 1 +ATOM C CB HIS 1.B 1 63 . 13.699 30.481 -32.470 1.00 16.81 63 1.B 454 ? 1 +ATOM C CG HIS 1.B 1 63 . 13.867 30.104 -33.900 1.00 17.46 63 1.B 455 ? 1 +ATOM N ND1 HIS 1.B 1 63 . 12.831 29.783 -34.756 1.00 15.89 63 1.B 456 ? 1 +ATOM C CD2 HIS 1.B 1 63 . 15.016 29.966 -34.618 1.00 16.20 63 1.B 457 ? 1 +ATOM C CE1 HIS 1.B 1 63 . 13.338 29.433 -35.938 1.00 15.69 63 1.B 458 ? 1 +ATOM N NE2 HIS 1.B 1 63 . 14.659 29.572 -35.886 1.00 19.41 63 1.B 459 ? 1 +ATOM N N THR 1.B 1 64 . 11.682 32.680 -30.319 1.00 17.88 64 1.B 460 ? 1 +ATOM C CA THR 1.B 1 64 . 11.328 32.938 -28.927 1.00 17.41 64 1.B 461 ? 1 +ATOM C C THR 1.B 1 64 . 10.462 31.777 -28.438 1.00 14.88 64 1.B 462 ? 1 +ATOM O O THR 1.B 1 64 . 10.015 30.942 -29.213 1.00 13.71 64 1.B 463 ? 1 +ATOM C CB THR 1.B 1 64 . 10.520 34.241 -28.753 1.00 22.05 64 1.B 464 ? 1 +ATOM O OG1 THR 1.B 1 64 . 9.395 34.241 -29.641 1.00 18.50 64 1.B 465 ? 1 +ATOM C CG2 THR 1.B 1 64 . 11.387 35.449 -29.109 1.00 20.92 64 1.B 466 ? 1 +ATOM N N VAL 1.B 1 65 . 10.233 31.762 -27.127 1.00 14.42 65 1.B 467 ? 1 +ATOM C CA VAL 1.B 1 65 . 9.477 30.648 -26.576 1.00 14.10 65 1.B 468 ? 1 +ATOM C C VAL 1.B 1 65 . 8.088 30.587 -27.222 1.00 16.05 65 1.B 469 ? 1 +ATOM O O VAL 1.B 1 65 . 7.649 29.509 -27.621 1.00 19.33 65 1.B 470 ? 1 +ATOM C CB VAL 1.B 1 65 . 9.372 30.814 -25.044 1.00 14.25 65 1.B 471 ? 1 +ATOM C CG1 VAL 1.B 1 65 . 8.305 29.876 -24.510 1.00 15.74 65 1.B 472 ? 1 +ATOM C CG2 VAL 1.B 1 65 . 10.754 30.580 -24.443 1.00 17.05 65 1.B 473 ? 1 +ATOM N N GLU 1.B 1 66 . 7.445 31.740 -27.372 1.00 14.05 66 1.B 474 ? 1 +ATOM C CA GLU 1.B 1 66 . 6.101 31.764 -27.945 1.00 14.42 66 1.B 475 ? 1 +ATOM C C GLU 1.B 1 66 . 6.120 31.716 -29.468 1.00 18.28 66 1.B 476 ? 1 +ATOM O O GLU 1.B 1 66 . 5.117 31.338 -30.099 1.00 15.74 66 1.B 477 ? 1 +ATOM C CB GLU 1.B 1 66 . 5.322 32.992 -27.459 1.00 18.13 66 1.B 478 ? 1 +ATOM C CG GLU 1.B 1 66 . 5.979 34.326 -27.789 1.00 25.27 66 1.B 479 ? 1 +ATOM C CD GLU 1.B 1 66 . 7.003 34.833 -26.790 1.00 31.86 66 1.B 480 ? 1 +ATOM O OE1 GLU 1.B 1 66 . 7.668 34.028 -26.099 1.00 24.63 66 1.B 481 ? 1 +ATOM O OE2 GLU 1.B 1 66 . 7.193 36.078 -26.721 1.00 33.71 66 1.B 482 ? 1 +ATOM N N GLY 1.B 1 67 . 7.227 32.114 -30.071 1.00 16.08 67 1.B 483 ? 1 +ATOM C CA GLY 1.B 1 67 . 7.340 32.160 -31.519 1.00 17.67 67 1.B 484 ? 1 +ATOM C C GLY 1.B 1 67 . 6.947 33.541 -32.041 1.00 21.95 67 1.B 485 ? 1 +ATOM O O GLY 1.B 1 67 . 6.206 34.276 -31.372 1.00 21.88 67 1.B 486 ? 1 +ATOM N N LYS 1.B 1 68 . 7.475 33.873 -33.231 1.00 20.49 68 1.B 487 ? 1 +ATOM C CA LYS 1.B 1 68 . 7.161 35.168 -33.825 1.00 20.46 68 1.B 488 ? 1 +ATOM C C LYS 1.B 1 68 . 7.542 35.192 -35.294 1.00 17.33 68 1.B 489 ? 1 +ATOM O O LYS 1.B 1 68 . 8.199 34.304 -35.801 1.00 18.39 68 1.B 490 ? 1 +ATOM C CB LYS 1.B 1 68 . 7.820 36.304 -33.045 1.00 21.53 68 1.B 491 ? 1 +ATOM C CG LYS 1.B 1 68 . 9.329 36.343 -33.245 1.00 20.36 68 1.B 492 ? 1 +ATOM C CD LYS 1.B 1 68 . 9.853 37.598 -32.560 1.00 28.31 68 1.B 493 ? 1 +ATOM C CE LYS 1.B 1 68 . 11.358 37.518 -32.389 1.00 27.69 68 1.B 494 ? 1 +ATOM N NZ LYS 1.B 1 68 . 11.819 38.638 -31.511 1.00 34.85 68 1.B 495 ? 1 +ATOM N N ALA 1.B 1 69 . 6.993 36.174 -36.033 1.00 19.41 69 1.B 496 ? 1 +ATOM C CA ALA 1.B 1 69 . 7.130 36.114 -37.488 1.00 19.19 69 1.B 497 ? 1 +ATOM C C ALA 1.B 1 69 . 8.562 36.012 -37.986 1.00 15.58 69 1.B 498 ? 1 +ATOM O O ALA 1.B 1 69 . 8.838 35.308 -38.956 1.00 20.21 69 1.B 499 ? 1 +ATOM C CB ALA 1.B 1 69 . 6.452 37.362 -38.071 1.00 18.93 69 1.B 500 ? 1 +ATOM N N GLU 1.B 1 70 . 9.501 36.652 -37.291 1.00 21.05 70 1.B 501 ? 1 +ATOM C CA GLU 1.B 1 70 . 10.889 36.607 -37.761 1.00 27.31 70 1.B 502 ? 1 +ATOM C C GLU 1.B 1 70 . 11.484 35.220 -37.717 1.00 27.20 70 1.B 503 ? 1 +ATOM O O GLU 1.B 1 70 . 12.425 34.916 -38.458 1.00 22.12 70 1.B 504 ? 1 +ATOM C CB GLU 1.B 1 70 . 11.729 37.627 -36.984 1.00 30.86 70 1.B 505 ? 1 +ATOM C CG GLU 1.B 1 70 . 11.253 39.049 -37.239 1.00 36.06 70 1.B 506 ? 1 +ATOM C CD GLU 1.B 1 70 . 10.201 39.500 -36.239 1.00 40.09 70 1.B 507 ? 1 +ATOM O OE1 GLU 1.B 1 70 . 9.516 38.634 -35.661 1.00 31.52 70 1.B 508 ? 1 +ATOM O OE2 GLU 1.B 1 70 . 10.074 40.727 -36.029 1.00 44.69 70 1.B 509 ? 1 +ATOM N N GLY 1.B 1 71 . 10.871 34.314 -36.941 1.00 23.05 71 1.B 510 ? 1 +ATOM C CA GLY 1.B 1 71 . 11.267 32.921 -37.036 1.00 19.14 71 1.B 511 ? 1 +ATOM C C GLY 1.B 1 71 . 10.225 32.075 -37.749 1.00 22.03 71 1.B 512 ? 1 +ATOM O O GLY 1.B 1 71 . 10.201 30.837 -37.661 1.00 18.73 71 1.B 513 ? 1 +ATOM N N ASP 1.B 1 72 . 9.342 32.710 -38.518 1.00 23.44 72 1.B 514 ? 1 +ATOM C CA ASP 1.B 1 72 . 8.250 31.995 -39.179 1.00 19.44 72 1.B 515 ? 1 +ATOM C C ASP 1.B 1 72 . 7.429 31.248 -38.100 1.00 16.14 72 1.B 516 ? 1 +ATOM O O ASP 1.B 1 72 . 6.988 30.140 -38.365 1.00 18.01 72 1.B 517 ? 1 +ATOM C CB ASP 1.B 1 72 . 8.795 31.008 -40.198 1.00 27.93 72 1.B 518 ? 1 +ATOM C CG ASP 1.B 1 72 . 7.719 30.364 -41.054 1.00 40.84 72 1.B 519 ? 1 +ATOM O OD1 ASP 1.B 1 72 . 6.712 31.041 -41.357 1.00 36.38 72 1.B 520 ? 1 +ATOM O OD2 ASP 1.B 1 72 . 7.844 29.154 -41.358 1.00 59.69 72 1.B 521 ? 1 +ATOM N N TYR 1.B 1 73 . 7.328 31.863 -36.935 1.00 21.30 73 1.B 522 ? 1 +ATOM C CA TYR 1.B 1 73 . 6.610 31.351 -35.774 1.00 18.62 73 1.B 523 ? 1 +ATOM C C TYR 1.B 1 73 . 7.108 30.030 -35.232 1.00 21.30 73 1.B 524 ? 1 +ATOM O O TYR 1.B 1 73 . 6.417 29.327 -34.481 1.00 19.87 73 1.B 525 ? 1 +ATOM C CB TYR 1.B 1 73 . 5.131 31.178 -36.189 1.00 19.98 73 1.B 526 ? 1 +ATOM C CG TYR 1.B 1 73 . 4.623 32.539 -36.647 1.00 21.30 73 1.B 527 ? 1 +ATOM C CD1 TYR 1.B 1 73 . 4.391 33.544 -35.716 1.00 20.65 73 1.B 528 ? 1 +ATOM C CD2 TYR 1.B 1 73 . 4.425 32.778 -38.008 1.00 20.71 73 1.B 529 ? 1 +ATOM C CE1 TYR 1.B 1 73 . 3.940 34.807 -36.090 1.00 19.76 73 1.B 530 ? 1 +ATOM C CE2 TYR 1.B 1 73 . 3.964 34.035 -38.382 1.00 19.29 73 1.B 531 ? 1 +ATOM C CZ TYR 1.B 1 73 . 3.745 35.016 -37.449 1.00 20.23 73 1.B 532 ? 1 +ATOM O OH TYR 1.B 1 73 . 3.285 36.252 -37.861 1.00 28.17 73 1.B 533 ? 1 +ATOM N N ILE 1.B 1 74 . 8.292 29.632 -35.659 1.00 16.05 74 1.B 534 ? 1 +ATOM C CA ILE 1.B 1 74 . 8.908 28.404 -35.188 1.00 18.46 74 1.B 535 ? 1 +ATOM C C ILE 1.B 1 74 . 9.488 28.753 -33.821 1.00 15.79 74 1.B 536 ? 1 +ATOM O O ILE 1.B 1 74 . 10.268 29.697 -33.683 1.00 17.60 74 1.B 537 ? 1 +ATOM C CB ILE 1.B 1 74 . 10.002 27.972 -36.167 1.00 19.33 74 1.B 538 ? 1 +ATOM C CG1 ILE 1.B 1 74 . 9.493 27.635 -37.574 1.00 19.77 74 1.B 539 ? 1 +ATOM C CG2 ILE 1.B 1 74 . 10.857 26.866 -35.560 1.00 17.80 74 1.B 540 ? 1 +ATOM C CD1 ILE 1.B 1 74 . 8.746 26.307 -37.640 1.00 20.50 74 1.B 541 ? 1 +ATOM N N THR 1.B 1 75 . 9.014 28.061 -32.785 1.00 15.53 75 1.B 542 ? 1 +ATOM C CA THR 1.B 1 75 . 9.350 28.458 -31.422 1.00 11.74 75 1.B 543 ? 1 +ATOM C C THR 1.B 1 75 . 10.761 28.036 -31.033 1.00 11.55 75 1.B 544 ? 1 +ATOM O O THR 1.B 1 75 . 11.364 27.201 -31.682 1.00 12.32 75 1.B 545 ? 1 +ATOM C CB THR 1.B 1 75 . 8.380 27.773 -30.429 1.00 10.79 75 1.B 546 ? 1 +ATOM O OG1 THR 1.B 1 75 . 8.496 26.355 -30.599 1.00 13.52 75 1.B 547 ? 1 +ATOM C CG2 THR 1.B 1 75 . 6.917 28.131 -30.706 1.00 9.83 75 1.B 548 ? 1 +ATOM N N LEU 1.B 1 76 . 11.191 28.497 -29.858 1.00 14.54 76 1.B 549 ? 1 +ATOM C CA LEU 1.B 1 76 . 12.494 28.081 -29.323 1.00 12.61 76 1.B 550 ? 1 +ATOM C C LEU 1.B 1 76 . 12.495 26.572 -29.109 1.00 15.54 76 1.B 551 ? 1 +ATOM O O LEU 1.B 1 76 . 13.447 25.917 -29.490 1.00 11.20 76 1.B 552 ? 1 +ATOM C CB LEU 1.B 1 76 . 12.712 28.825 -28.006 1.00 10.62 76 1.B 553 ? 1 +ATOM C CG LEU 1.B 1 76 . 14.065 28.555 -27.315 1.00 13.66 76 1.B 554 ? 1 +ATOM C CD1 LEU 1.B 1 76 . 15.218 28.846 -28.260 1.00 13.99 76 1.B 555 ? 1 +ATOM C CD2 LEU 1.B 1 76 . 14.158 29.343 -26.013 1.00 14.28 76 1.B 556 ? 1 +ATOM N N ASP 1.B 1 77 . 11.400 25.994 -28.589 1.00 14.00 77 1.B 557 ? 1 +ATOM C CA ASP 1.B 1 77 . 11.343 24.533 -28.395 1.00 15.59 77 1.B 558 ? 1 +ATOM C C ASP 1.B 1 77 . 11.477 23.813 -29.731 1.00 19.27 77 1.B 559 ? 1 +ATOM O O ASP 1.B 1 77 . 12.176 22.826 -29.907 1.00 15.91 77 1.B 560 ? 1 +ATOM C CB ASP 1.B 1 77 . 9.970 24.196 -27.791 1.00 13.38 77 1.B 561 ? 1 +ATOM C CG ASP 1.B 1 77 . 9.623 22.715 -27.868 1.00 17.66 77 1.B 562 ? 1 +ATOM O OD1 ASP 1.B 1 77 . 10.402 21.887 -27.383 1.00 25.28 77 1.B 563 ? 1 +ATOM O OD2 ASP 1.B 1 77 . 8.513 22.368 -28.305 1.00 19.07 77 1.B 564 ? 1 +ATOM N N ARG 1.B 1 78 . 10.778 24.285 -30.785 1.00 13.98 78 1.B 565 ? 1 +ATOM C CA ARG 1.B 1 78 . 10.913 23.544 -32.048 1.00 11.81 78 1.B 566 ? 1 +ATOM C C ARG 1.B 1 78 . 12.317 23.710 -32.642 1.00 10.47 78 1.B 567 ? 1 +ATOM O O ARG 1.B 1 78 . 12.926 22.792 -33.174 1.00 12.91 78 1.B 568 ? 1 +ATOM C CB ARG 1.B 1 78 . 9.888 24.142 -33.035 1.00 13.49 78 1.B 569 ? 1 +ATOM C CG ARG 1.B 1 78 . 10.004 23.533 -34.425 1.00 14.93 78 1.B 570 ? 1 +ATOM C CD ARG 1.B 1 78 . 9.511 22.097 -34.470 1.00 16.23 78 1.B 571 ? 1 +ATOM N NE ARG 1.B 1 78 . 9.661 21.587 -35.840 1.00 15.91 78 1.B 572 ? 1 +ATOM C CZ ARG 1.B 1 78 . 9.687 20.298 -36.150 1.00 16.21 78 1.B 573 ? 1 +ATOM N NH1 ARG 1.B 1 78 . 9.544 19.347 -35.238 1.00 13.84 78 1.B 574 ? 1 +ATOM N NH2 ARG 1.B 1 78 . 9.868 19.926 -37.417 1.00 17.84 78 1.B 575 ? 1 +ATOM N N ALA 1.B 1 79 . 12.863 24.922 -32.591 1.00 13.53 79 1.B 576 ? 1 +ATOM C CA ALA 1.B 1 79 . 14.188 25.149 -33.183 1.00 14.76 79 1.B 577 ? 1 +ATOM C C ALA 1.B 1 79 . 15.292 24.342 -32.524 1.00 20.32 79 1.B 578 ? 1 +ATOM O O ALA 1.B 1 79 . 16.285 23.972 -33.171 1.00 13.79 79 1.B 579 ? 1 +ATOM C CB ALA 1.B 1 79 . 14.476 26.651 -33.093 1.00 13.13 79 1.B 580 ? 1 +ATOM N N MET 1.B 1 80 . 15.189 24.042 -31.220 1.00 12.52 80 1.B 581 ? 1 +ATOM C CA MET 1.B 1 80 . 16.262 23.332 -30.533 1.00 12.44 80 1.B 582 ? 1 +ATOM C C MET 1.B 1 80 . 16.110 21.839 -30.613 1.00 14.39 80 1.B 583 ? 1 +ATOM O O MET 1.B 1 80 . 17.083 21.097 -30.539 1.00 14.52 80 1.B 584 ? 1 +ATOM C CB MET 1.B 1 80 . 16.310 23.835 -29.078 1.00 12.74 80 1.B 585 ? 1 +ATOM C CG MET 1.B 1 80 . 16.536 25.345 -29.002 1.00 14.27 80 1.B 586 ? 1 +ATOM S SD MET 1.B 1 80 . 18.103 25.851 -29.771 1.00 21.13 80 1.B 587 ? 1 +ATOM C CE MET 1.B 1 80 . 17.517 27.103 -30.923 1.00 22.71 80 1.B 588 ? 1 +ATOM N N HIS 1.B 1 81 . 14.890 21.292 -30.740 1.00 14.09 81 1.B 589 ? 1 +ATOM C CA HIS 1.B 1 81 . 14.729 19.859 -30.615 1.00 16.04 81 1.B 590 ? 1 +ATOM C C HIS 1.B 1 81 . 14.079 19.218 -31.827 1.00 15.57 81 1.B 591 ? 1 +ATOM O O HIS 1.B 1 81 . 13.820 18.009 -31.787 1.00 16.41 81 1.B 592 ? 1 +ATOM C CB HIS 1.B 1 81 . 13.822 19.487 -29.421 1.00 19.30 81 1.B 593 ? 1 +ATOM C CG HIS 1.B 1 81 . 14.032 20.278 -28.174 1.00 15.07 81 1.B 594 ? 1 +ATOM N ND1 HIS 1.B 1 81 . 13.319 21.402 -27.859 1.00 16.23 81 1.B 595 ? 1 +ATOM C CD2 HIS 1.B 1 81 . 14.860 20.066 -27.118 1.00 14.82 81 1.B 596 ? 1 +ATOM C CE1 HIS 1.B 1 81 . 13.703 21.847 -26.667 1.00 15.36 81 1.B 597 ? 1 +ATOM N NE2 HIS 1.B 1 81 . 14.641 21.047 -26.201 1.00 11.92 81 1.B 598 ? 1 +ATOM N N ALA 1.B 1 82 . 13.740 20.029 -32.822 1.00 15.19 82 1.B 599 ? 1 +ATOM C CA ALA 1.B 1 82 . 13.061 19.421 -33.965 1.00 13.69 82 1.B 600 ? 1 +ATOM C C ALA 1.B 1 82 . 13.753 18.220 -34.566 1.00 17.60 82 1.B 601 ? 1 +ATOM O O ALA 1.B 1 82 . 14.959 18.158 -34.838 1.00 18.56 82 1.B 602 ? 1 +ATOM C CB ALA 1.B 1 82 . 12.819 20.476 -35.043 1.00 13.94 82 1.B 603 ? 1 +ATOM N N THR 1.B 1 83 . 12.975 17.148 -34.811 1.00 19.04 83 1.B 604 ? 1 +ATOM C CA THR 1.B 1 83 . 13.595 15.963 -35.364 1.00 21.66 83 1.B 605 ? 1 +ATOM C C THR 1.B 1 83 . 13.252 15.715 -36.819 1.00 28.47 83 1.B 606 ? 1 +ATOM O O THR 1.B 1 83 . 13.977 14.971 -37.488 1.00 36.92 83 1.B 607 ? 1 +ATOM C CB THR 1.B 1 83 . 13.198 14.697 -34.565 1.00 26.64 83 1.B 608 ? 1 +ATOM O OG1 THR 1.B 1 83 . 11.771 14.590 -34.584 1.00 29.39 83 1.B 609 ? 1 +ATOM C CG2 THR 1.B 1 83 . 13.621 14.834 -33.113 0.00 26.64 83 1.B 610 ? 1 +ATOM N N ASP 1.B 1 84 . 12.114 16.224 -37.287 1.00 27.64 84 1.B 611 ? 1 +ATOM C CA ASP 1.B 1 84 . 11.738 15.825 -38.660 1.00 33.14 84 1.B 612 ? 1 +ATOM C C ASP 1.B 1 84 . 11.712 17.058 -39.551 1.00 30.49 84 1.B 613 ? 1 +ATOM O O ASP 1.B 1 84 . 10.686 17.626 -39.905 1.00 34.39 84 1.B 614 ? 1 +ATOM C CB ASP 1.B 1 84 . 10.383 15.142 -38.647 1.00 32.93 84 1.B 615 ? 1 +ATOM C CG ASP 1.B 1 84 . 10.331 13.823 -37.943 0.00 32.93 84 1.B 616 ? 1 +ATOM O OD1 ASP 1.B 1 84 . 11.405 13.116 -37.874 0.00 32.93 84 1.B 617 ? 1 +ATOM O OD2 ASP 1.B 1 84 . 9.237 13.391 -37.419 0.00 32.93 84 1.B 618 ? 1 +ATOM N N ILE 1.B 1 85 . 12.918 17.510 -39.896 1.00 28.12 85 1.B 619 ? 1 +ATOM C CA ILE 1.B 1 85 . 13.005 18.809 -40.565 1.00 25.41 85 1.B 620 ? 1 +ATOM C C ILE 1.B 1 85 . 13.021 18.660 -42.078 1.00 26.55 85 1.B 621 ? 1 +ATOM O O ILE 1.B 1 85 . 13.802 17.905 -42.645 1.00 25.63 85 1.B 622 ? 1 +ATOM C CB ILE 1.B 1 85 . 14.274 19.533 -40.103 1.00 22.50 85 1.B 623 ? 1 +ATOM C CG1 ILE 1.B 1 85 . 14.334 19.734 -38.576 1.00 18.96 85 1.B 624 ? 1 +ATOM C CG2 ILE 1.B 1 85 . 14.478 20.874 -40.812 1.00 20.46 85 1.B 625 ? 1 +ATOM C CD1 ILE 1.B 1 85 . 15.753 20.146 -38.177 1.00 15.36 85 1.B 626 ? 1 +ATOM N N ALA 1.B 1 86 . 12.150 19.433 -42.725 1.00 29.44 86 1.B 627 ? 1 +ATOM C CA ALA 1.B 1 86 . 12.078 19.295 -44.181 1.00 31.86 86 1.B 628 ? 1 +ATOM C C ALA 1.B 1 86 . 13.308 19.869 -44.868 1.00 24.38 86 1.B 629 ? 1 +ATOM O O ALA 1.B 1 86 . 13.788 20.956 -44.563 1.00 33.96 86 1.B 630 ? 1 +ATOM C CB ALA 1.B 1 86 . 10.788 19.912 -44.713 1.00 30.30 86 1.B 631 ? 1 +ATOM N N ALA 1.B 1 87 . 13.796 19.140 -45.855 1.00 27.18 87 1.B 632 ? 1 +ATOM C CA ALA 1.B 1 87 . 14.903 19.654 -46.674 1.00 29.18 87 1.B 633 ? 1 +ATOM C C ALA 1.B 1 87 . 14.403 20.875 -47.438 1.00 28.95 87 1.B 634 ? 1 +ATOM O O ALA 1.B 1 87 . 13.313 20.804 -48.025 1.00 37.30 87 1.B 635 ? 1 +ATOM C CB ALA 1.B 1 87 . 15.402 18.565 -47.610 1.00 26.99 87 1.B 636 ? 1 +ATOM N N ARG 1.B 1 88 . 15.126 21.984 -47.363 1.00 27.62 88 1.B 637 ? 1 +ATOM C CA ARG 1.B 1 88 . 14.742 23.218 -48.039 1.00 31.33 88 1.B 638 ? 1 +ATOM C C ARG 1.B 1 88 . 15.343 23.254 -49.448 1.00 33.53 88 1.B 639 ? 1 +ATOM O O ARG 1.B 1 88 . 16.548 23.053 -49.631 1.00 31.46 88 1.B 640 ? 1 +ATOM C CB ARG 1.B 1 88 . 15.266 24.419 -47.244 1.00 32.89 88 1.B 641 ? 1 +ATOM C CG ARG 1.B 1 88 . 14.328 25.006 -46.223 1.00 33.70 88 1.B 642 ? 1 +ATOM C CD ARG 1.B 1 88 . 13.725 23.974 -45.279 1.00 32.94 88 1.B 643 ? 1 +ATOM N NE ARG 1.B 1 88 . 12.926 24.646 -44.247 1.00 30.42 88 1.B 644 ? 1 +ATOM C CZ ARG 1.B 1 88 . 12.503 24.061 -43.123 1.00 30.62 88 1.B 645 ? 1 +ATOM N NH1 ARG 1.B 1 88 . 12.769 22.786 -42.873 1.00 28.54 88 1.B 646 ? 1 +ATOM N NH2 ARG 1.B 1 88 . 11.791 24.774 -42.258 1.00 25.59 88 1.B 647 ? 1 +ATOM N N ALA 1.B 1 89 . 14.537 23.488 -50.474 1.00 36.77 89 1.B 648 ? 1 +ATOM C CA ALA 1.B 1 89 . 15.057 23.464 -51.844 1.00 35.66 89 1.B 649 ? 1 +ATOM C C ALA 1.B 1 89 . 15.855 24.732 -52.136 1.00 39.21 89 1.B 650 ? 1 +ATOM O O ALA 1.B 1 89 . 16.778 24.707 -52.955 1.00 38.14 89 1.B 651 ? 1 +ATOM C CB ALA 1.B 1 89 . 13.917 23.302 -52.826 1.00 34.00 89 1.B 652 ? 1 +ATOM N N LYS 1.B 1 90 . 15.499 25.803 -51.434 1.00 38.69 90 1.B 653 ? 1 +ATOM C CA LYS 1.B 1 90 . 16.180 27.085 -51.480 1.00 38.14 90 1.B 654 ? 1 +ATOM C C LYS 1.B 1 90 . 16.929 27.384 -50.181 1.00 40.22 90 1.B 655 ? 1 +ATOM O O LYS 1.B 1 90 . 16.314 27.434 -49.113 1.00 49.73 90 1.B 656 ? 1 +ATOM C CB LYS 1.B 1 90 . 15.209 28.231 -51.771 1.00 40.21 90 1.B 657 ? 1 +ATOM C CG LYS 1.B 1 90 . 15.843 29.612 -51.587 1.00 41.18 90 1.B 658 ? 1 +ATOM C CD LYS 1.B 1 90 . 14.905 30.699 -52.098 1.00 42.56 90 1.B 659 ? 1 +ATOM C CE LYS 1.B 1 90 . 15.524 32.082 -51.988 1.00 42.37 90 1.B 660 ? 1 +ATOM N NZ LYS 1.B 1 90 . 14.939 33.033 -52.973 0.00 42.37 90 1.B 661 ? 1 +ATOM N N GLY 1.B 1 91 . 18.246 27.558 -50.278 1.00 33.89 91 1.B 662 ? 1 +ATOM C CA GLY 1.B 1 91 . 19.099 27.890 -49.163 1.00 38.58 91 1.B 663 ? 1 +ATOM C C GLY 1.B 1 91 . 19.480 26.775 -48.210 1.00 38.35 91 1.B 664 ? 1 +ATOM O O GLY 1.B 1 91 . 19.467 25.582 -48.522 1.00 43.78 91 1.B 665 ? 1 +ATOM N N ASN 1.B 1 92 . 19.864 27.179 -46.994 1.00 33.76 92 1.B 666 ? 1 +ATOM C CA ASN 1.B 1 92 . 20.326 26.235 -45.980 1.00 32.01 92 1.B 667 ? 1 +ATOM C C ASN 1.B 1 92 . 19.128 25.579 -45.288 1.00 26.41 92 1.B 668 ? 1 +ATOM O O ASN 1.B 1 92 . 18.312 26.327 -44.741 1.00 34.80 92 1.B 669 ? 1 +ATOM C CB ASN 1.B 1 92 . 21.102 27.028 -44.913 1.00 33.70 92 1.B 670 ? 1 +ATOM C CG ASN 1.B 1 92 . 22.335 27.700 -45.480 1.00 36.92 92 1.B 671 ? 1 +ATOM O OD1 ASN 1.B 1 92 . 23.096 27.068 -46.210 1.00 50.53 92 1.B 672 ? 1 +ATOM N ND2 ASN 1.B 1 92 . 22.569 28.970 -45.169 1.00 31.58 92 1.B 673 ? 1 +ATOM N N THR 1.B 1 93 . 19.066 24.263 -45.245 1.00 25.50 93 1.B 674 ? 1 +ATOM C CA THR 1.B 1 93 . 18.086 23.564 -44.416 1.00 26.43 93 1.B 675 ? 1 +ATOM C C THR 1.B 1 93 . 18.500 23.689 -42.947 1.00 20.83 93 1.B 676 ? 1 +ATOM O O THR 1.B 1 93 . 19.606 23.231 -42.629 1.00 24.52 93 1.B 677 ? 1 +ATOM C CB THR 1.B 1 93 . 18.052 22.058 -44.745 1.00 30.33 93 1.B 678 ? 1 +ATOM O OG1 THR 1.B 1 93 . 17.683 21.895 -46.118 1.00 32.83 93 1.B 679 ? 1 +ATOM C CG2 THR 1.B 1 93 . 17.017 21.333 -43.899 1.00 28.03 93 1.B 680 ? 1 +ATOM N N PRO 1.B 1 94 . 17.689 24.281 -42.100 1.00 20.41 94 1.B 681 ? 1 +ATOM C CA PRO 1.B 1 94 . 18.121 24.486 -40.703 1.00 20.10 94 1.B 682 ? 1 +ATOM C C PRO 1.B 1 94 . 18.406 23.158 -40.017 1.00 19.51 94 1.B 683 ? 1 +ATOM O O PRO 1.B 1 94 . 17.881 22.122 -40.435 1.00 19.68 94 1.B 684 ? 1 +ATOM C CB PRO 1.B 1 94 . 16.943 25.202 -40.042 1.00 17.59 94 1.B 685 ? 1 +ATOM C CG PRO 1.B 1 94 . 16.175 25.796 -41.194 1.00 17.96 94 1.B 686 ? 1 +ATOM C CD PRO 1.B 1 94 . 16.345 24.836 -42.345 1.00 19.44 94 1.B 687 ? 1 +ATOM N N THR 1.B 1 95 . 19.170 23.244 -38.917 1.00 16.59 95 1.B 688 ? 1 +ATOM C CA THR 1.B 1 95 . 19.347 22.074 -38.054 1.00 16.68 95 1.B 689 ? 1 +ATOM C C THR 1.B 1 95 . 18.954 22.511 -36.627 1.00 13.35 95 1.B 690 ? 1 +ATOM O O THR 1.B 1 95 . 18.988 23.700 -36.290 1.00 18.81 95 1.B 691 ? 1 +ATOM C CB THR 1.B 1 95 . 20.784 21.539 -37.941 1.00 19.17 95 1.B 692 ? 1 +ATOM O OG1 THR 1.B 1 95 . 21.647 22.647 -37.621 1.00 24.43 95 1.B 693 ? 1 +ATOM C CG2 THR 1.B 1 95 . 21.283 20.962 -39.253 1.00 28.93 95 1.B 694 ? 1 +ATOM N N SER 1.B 1 96 . 18.538 21.487 -35.892 1.00 17.03 96 1.B 695 ? 1 +ATOM C CA SER 1.B 1 96 . 18.392 21.644 -34.458 1.00 14.37 96 1.B 696 ? 1 +ATOM C C SER 1.B 1 96 . 19.508 20.860 -33.751 1.00 14.92 96 1.B 697 ? 1 +ATOM O O SER 1.B 1 96 . 20.192 20.040 -34.357 1.00 15.44 96 1.B 698 ? 1 +ATOM C CB SER 1.B 1 96 . 17.043 21.098 -33.957 1.00 14.87 96 1.B 699 ? 1 +ATOM O OG SER 1.B 1 96 . 16.988 19.695 -34.149 1.00 15.03 96 1.B 700 ? 1 +ATOM N N CYS 1.B 1 97 . 19.581 21.135 -32.435 1.00 17.02 97 1.B 701 ? 1 +ATOM C CA CYS 1.B 1 97 . 20.507 20.366 -31.620 1.00 16.27 97 1.B 702 ? 1 +ATOM C C CYS 1.B 1 97 . 20.252 18.884 -31.810 1.00 15.54 97 1.B 703 ? 1 +ATOM O O CYS 1.B 1 97 . 21.139 18.057 -32.008 1.00 12.90 97 1.B 704 ? 1 +ATOM C CB CYS 1.B 1 97 . 20.382 20.718 -30.131 1.00 15.07 97 1.B 705 ? 1 +ATOM S SG CYS 1.B 1 97 . 20.351 22.474 -29.728 1.00 17.07 97 1.B 706 ? 1 +ATOM N N VAL 1.B 1 98 . 18.979 18.513 -31.596 1.00 14.96 98 1.B 707 ? 1 +ATOM C CA VAL 1.B 1 98 . 18.667 17.085 -31.608 1.00 11.85 98 1.B 708 ? 1 +ATOM C C VAL 1.B 1 98 . 18.878 16.516 -32.998 1.00 13.02 98 1.B 709 ? 1 +ATOM O O VAL 1.B 1 98 . 19.362 15.404 -33.157 1.00 15.92 98 1.B 710 ? 1 +ATOM C CB VAL 1.B 1 98 . 17.185 16.940 -31.177 1.00 16.25 98 1.B 711 ? 1 +ATOM C CG1 VAL 1.B 1 98 . 16.684 15.524 -31.320 1.00 18.20 98 1.B 712 ? 1 +ATOM C CG2 VAL 1.B 1 98 . 17.031 17.454 -29.748 1.00 21.45 98 1.B 713 ? 1 +ATOM N N SER 1.B 1 99 . 18.450 17.263 -34.027 1.00 15.91 99 1.B 714 ? 1 +ATOM C CA SER 1.B 1 99 . 18.488 16.638 -35.355 1.00 15.11 99 1.B 715 ? 1 +ATOM C C SER 1.B 1 99 . 19.916 16.380 -35.788 1.00 15.16 99 1.B 716 ? 1 +ATOM O O SER 1.B 1 99 . 20.208 15.346 -36.405 1.00 17.68 99 1.B 717 ? 1 +ATOM C CB SER 1.B 1 99 . 17.728 17.511 -36.357 1.00 18.59 99 1.B 718 ? 1 +ATOM O OG SER 1.B 1 99 . 18.407 18.689 -36.731 1.00 17.47 99 1.B 719 ? 1 +ATOM N N CYS 1.B 1 100 . 20.837 17.315 -35.523 1.00 19.11 100 1.B 720 ? 1 +ATOM C CA CYS 1.B 1 100 . 22.203 17.031 -35.993 1.00 20.27 100 1.B 721 ? 1 +ATOM C C CYS 1.B 1 100 . 22.810 15.866 -35.236 1.00 16.75 100 1.B 722 ? 1 +ATOM O O CYS 1.B 1 100 . 23.424 14.953 -35.785 1.00 16.94 100 1.B 723 ? 1 +ATOM C CB CYS 1.B 1 100 . 23.083 18.286 -35.846 1.00 19.71 100 1.B 724 ? 1 +ATOM S SG CYS 1.B 1 100 . 24.792 17.909 -36.316 1.00 20.65 100 1.B 725 ? 1 +ATOM N N HIS 1.B 1 101 . 22.628 15.865 -33.911 1.00 13.27 101 1.B 726 ? 1 +ATOM C CA HIS 1.B 1 101 . 23.118 14.750 -33.122 1.00 16.00 101 1.B 727 ? 1 +ATOM C C HIS 1.B 1 101 . 22.559 13.414 -33.630 1.00 15.61 101 1.B 728 ? 1 +ATOM O O HIS 1.B 1 101 . 23.308 12.443 -33.762 1.00 17.68 101 1.B 729 ? 1 +ATOM C CB HIS 1.B 1 101 . 22.777 14.954 -31.631 1.00 15.63 101 1.B 730 ? 1 +ATOM C CG HIS 1.B 1 101 . 23.471 16.099 -30.958 1.00 16.29 101 1.B 731 ? 1 +ATOM N ND1 HIS 1.B 1 101 . 23.157 16.514 -29.685 1.00 14.97 101 1.B 732 ? 1 +ATOM C CD2 HIS 1.B 1 101 . 24.479 16.909 -31.353 1.00 17.75 101 1.B 733 ? 1 +ATOM C CE1 HIS 1.B 1 101 . 23.929 17.547 -29.342 1.00 16.79 101 1.B 734 ? 1 +ATOM N NE2 HIS 1.B 1 101 . 24.760 17.820 -30.354 1.00 16.22 101 1.B 735 ? 1 +ATOM N N GLN 1.B 1 102 . 21.263 13.353 -33.959 1.00 16.81 102 1.B 736 ? 1 +ATOM C CA GLN 1.B 1 102 . 20.695 12.119 -34.493 1.00 15.43 102 1.B 737 ? 1 +ATOM C C GLN 1.B 1 102 . 21.378 11.779 -35.827 1.00 16.08 102 1.B 738 ? 1 +ATOM O O GLN 1.B 1 102 . 21.634 10.613 -36.104 1.00 16.69 102 1.B 739 ? 1 +ATOM C CB GLN 1.B 1 102 . 19.188 12.264 -34.784 1.00 17.69 102 1.B 740 ? 1 +ATOM C CG GLN 1.B 1 102 . 18.282 12.155 -33.588 1.00 25.63 102 1.B 741 ? 1 +ATOM C CD GLN 1.B 1 102 . 18.571 10.904 -32.773 1.00 28.57 102 1.B 742 ? 1 +ATOM O OE1 GLN 1.B 1 102 . 18.155 9.796 -33.115 1.00 31.82 102 1.B 743 ? 1 +ATOM N NE2 GLN 1.B 1 102 . 19.444 11.107 -31.801 1.00 21.84 102 1.B 744 ? 1 +ATOM N N SER 1.B 1 103 . 21.660 12.825 -36.619 1.00 18.29 103 1.B 745 ? 1 +ATOM C CA SER 1.B 1 103 . 22.320 12.553 -37.900 1.00 20.80 103 1.B 746 ? 1 +ATOM C C SER 1.B 1 103 . 23.675 11.897 -37.653 1.00 17.98 103 1.B 747 ? 1 +ATOM O O SER 1.B 1 103 . 24.055 10.955 -38.358 1.00 22.75 103 1.B 748 ? 1 +ATOM C CB SER 1.B 1 103 . 22.530 13.836 -38.717 1.00 23.46 103 1.B 749 ? 1 +ATOM O OG SER 1.B 1 103 . 21.380 14.124 -39.486 1.00 42.92 103 1.B 750 ? 1 +ATOM N N GLU 1.B 1 104 . 24.399 12.421 -36.663 1.00 17.93 104 1.B 751 ? 1 +ATOM C CA GLU 1.B 1 104 . 25.664 11.758 -36.325 1.00 20.10 104 1.B 752 ? 1 +ATOM C C GLU 1.B 1 104 . 25.493 10.262 -36.071 1.00 22.90 104 1.B 753 ? 1 +ATOM O O GLU 1.B 1 104 . 26.308 9.508 -36.611 1.00 16.85 104 1.B 754 ? 1 +ATOM C CB GLU 1.B 1 104 . 26.340 12.405 -35.111 1.00 16.86 104 1.B 755 ? 1 +ATOM C CG GLU 1.B 1 104 . 26.665 13.880 -35.347 1.00 19.15 104 1.B 756 ? 1 +ATOM C CD GLU 1.B 1 104 . 27.941 14.046 -36.156 1.00 26.10 104 1.B 757 ? 1 +ATOM O OE1 GLU 1.B 1 104 . 28.948 13.422 -35.776 1.00 23.90 104 1.B 758 ? 1 +ATOM O OE2 GLU 1.B 1 104 . 27.915 14.799 -37.154 1.00 36.81 104 1.B 759 ? 1 +ATOM N N THR 1.B 1 105 . 24.451 9.841 -35.323 1.00 18.63 105 1.B 760 ? 1 +ATOM C CA THR 1.B 1 105 . 24.332 8.418 -34.980 1.00 15.06 105 1.B 761 ? 1 +ATOM C C THR 1.B 1 105 . 24.019 7.573 -36.211 1.00 17.19 105 1.B 762 ? 1 +ATOM O O THR 1.B 1 105 . 24.186 6.360 -36.240 1.00 22.57 105 1.B 763 ? 1 +ATOM C CB THR 1.B 1 105 . 23.251 8.108 -33.920 1.00 16.61 105 1.B 764 ? 1 +ATOM O OG1 THR 1.B 1 105 . 21.965 8.415 -34.459 1.00 16.97 105 1.B 765 ? 1 +ATOM C CG2 THR 1.B 1 105 . 23.397 8.971 -32.674 1.00 18.75 105 1.B 766 ? 1 +ATOM N N LYS 1.B 1 106 . 23.439 8.207 -37.217 1.00 16.10 106 1.B 767 ? 1 +ATOM C CA LYS 1.B 1 106 . 22.984 7.487 -38.403 1.00 20.69 106 1.B 768 ? 1 +ATOM C C LYS 1.B 1 106 . 24.027 7.430 -39.510 1.00 20.16 106 1.B 769 ? 1 +ATOM O O LYS 1.B 1 106 . 24.072 6.445 -40.245 1.00 23.21 106 1.B 770 ? 1 +ATOM C CB LYS 1.B 1 106 . 21.730 8.167 -38.965 1.00 23.49 106 1.B 771 ? 1 +ATOM C CG LYS 1.B 1 106 . 20.472 7.845 -38.152 1.00 25.06 106 1.B 772 ? 1 +ATOM C CD LYS 1.B 1 106 . 19.220 8.147 -38.959 0.00 25.06 106 1.B 773 ? 1 +ATOM C CE LYS 1.B 1 106 . 18.750 6.924 -39.729 0.00 25.06 106 1.B 774 ? 1 +ATOM N NZ LYS 1.B 1 106 . 17.565 7.224 -40.579 0.00 25.06 106 1.B 775 ? 1 +ATOM N N GLU 1.B 1 107 . 24.793 8.495 -39.680 1.00 27.51 107 1.B 776 ? 1 +ATOM C CA GLU 1.B 1 107 . 25.620 8.649 -40.883 1.00 30.53 107 1.B 777 ? 1 +ATOM C C GLU 1.B 1 107 . 27.055 8.229 -40.636 1.00 29.01 107 1.B 778 ? 1 +ATOM O O GLU 1.B 1 107 . 27.879 8.180 -41.550 1.00 30.01 107 1.B 779 ? 1 +ATOM C CB GLU 1.B 1 107 . 25.557 10.110 -41.347 1.00 33.19 107 1.B 780 ? 1 +ATOM C CG GLU 1.B 1 107 . 24.175 10.517 -41.843 1.00 37.79 107 1.B 781 ? 1 +ATOM C CD GLU 1.B 1 107 . 24.074 11.992 -42.162 1.00 45.28 107 1.B 782 ? 1 +ATOM O OE1 GLU 1.B 1 107 . 25.112 12.690 -42.155 1.00 40.05 107 1.B 783 ? 1 +ATOM O OE2 GLU 1.B 1 107 . 22.931 12.457 -42.385 1.00 59.52 107 1.B 784 ? 1 +ATOM N N ARG 1.B 1 108 . 27.369 7.969 -39.372 1.00 22.79 108 1.B 785 ? 1 +ATOM C CA ARG 1.B 1 108 . 28.706 7.522 -39.014 1.00 20.97 108 1.B 786 ? 1 +ATOM C C ARG 1.B 1 108 . 28.718 6.044 -38.692 1.00 24.33 108 1.B 787 ? 1 +ATOM O O ARG 1.B 1 108 . 28.044 5.619 -37.758 1.00 20.66 108 1.B 788 ? 1 +ATOM C CB ARG 1.B 1 108 . 29.251 8.343 -37.848 1.00 21.22 108 1.B 789 ? 1 +ATOM C CG ARG 1.B 1 108 . 29.296 9.828 -38.250 1.00 22.44 108 1.B 790 ? 1 +ATOM C CD ARG 1.B 1 108 . 29.622 10.669 -37.038 1.00 20.41 108 1.B 791 ? 1 +ATOM N NE ARG 1.B 1 108 . 30.798 10.190 -36.328 1.00 19.77 108 1.B 792 ? 1 +ATOM C CZ ARG 1.B 1 108 . 31.178 10.605 -35.123 1.00 24.98 108 1.B 793 ? 1 +ATOM N NH1 ARG 1.B 1 108 . 30.464 11.524 -34.475 1.00 25.68 108 1.B 794 ? 1 +ATOM N NH2 ARG 1.B 1 108 . 32.259 10.104 -34.551 1.00 25.69 108 1.B 795 ? 1 +ATOM N N ARG 1.B 1 109 . 29.512 5.287 -39.460 1.00 22.98 109 1.B 796 ? 1 +ATOM C CA ARG 1.B 1 109 . 29.482 3.835 -39.281 1.00 23.82 109 1.B 797 ? 1 +ATOM C C ARG 1.B 1 109 . 29.797 3.422 -37.855 1.00 24.41 109 1.B 798 ? 1 +ATOM O O ARG 1.B 1 109 . 29.271 2.402 -37.403 1.00 23.60 109 1.B 799 ? 1 +ATOM C CB ARG 1.B 1 109 . 30.435 3.198 -40.285 1.00 28.50 109 1.B 800 ? 1 +ATOM C CG ARG 1.B 1 109 . 30.620 1.697 -40.267 1.00 30.43 109 1.B 801 ? 1 +ATOM C CD ARG 1.B 1 109 . 31.751 1.326 -41.233 1.00 37.19 109 1.B 802 ? 1 +ATOM N NE ARG 1.B 1 109 . 31.633 -0.033 -41.753 1.00 44.13 109 1.B 803 ? 1 +ATOM C CZ ARG 1.B 1 109 . 32.533 -0.615 -42.540 1.00 44.19 109 1.B 804 ? 1 +ATOM N NH1 ARG 1.B 1 109 . 33.622 0.059 -42.895 1.00 45.80 109 1.B 805 ? 1 +ATOM N NH2 ARG 1.B 1 109 . 32.359 -1.853 -42.974 1.00 37.94 109 1.B 806 ? 1 +ATOM N N GLU 1.B 1 110 . 30.680 4.110 -37.118 1.00 17.65 110 1.B 807 ? 1 +ATOM C CA GLU 1.B 1 110 . 30.967 3.593 -35.775 1.00 18.28 110 1.B 808 ? 1 +ATOM C C GLU 1.B 1 110 . 29.771 3.800 -34.830 1.00 17.25 110 1.B 809 ? 1 +ATOM O O GLU 1.B 1 110 . 29.739 3.177 -33.765 1.00 21.35 110 1.B 810 ? 1 +ATOM C CB GLU 1.B 1 110 . 32.226 4.177 -35.144 1.00 19.91 110 1.B 811 ? 1 +ATOM C CG GLU 1.B 1 110 . 32.328 5.670 -34.953 1.00 21.38 110 1.B 812 ? 1 +ATOM C CD GLU 1.B 1 110 . 32.661 6.515 -36.166 1.00 22.54 110 1.B 813 ? 1 +ATOM O OE1 GLU 1.B 1 110 . 32.481 6.102 -37.334 1.00 22.46 110 1.B 814 ? 1 +ATOM O OE2 GLU 1.B 1 110 . 33.014 7.696 -35.939 1.00 24.74 110 1.B 815 ? 1 +ATOM N N CYS 1.B 1 111 . 28.841 4.657 -35.222 1.00 18.08 111 1.B 816 ? 1 +ATOM C CA CYS 1.B 1 111 . 27.682 4.887 -34.341 1.00 19.01 111 1.B 817 ? 1 +ATOM C C CYS 1.B 1 111 . 26.473 4.104 -34.847 1.00 17.75 111 1.B 818 ? 1 +ATOM O O CYS 1.B 1 111 . 25.587 3.728 -34.069 1.00 15.01 111 1.B 819 ? 1 +ATOM C CB CYS 1.B 1 111 . 27.291 6.370 -34.396 1.00 15.60 111 1.B 820 ? 1 +ATOM S SG CYS 1.B 1 111 . 28.603 7.570 -34.161 1.00 18.67 111 1.B 821 ? 1 +ATOM N N ALA 1.B 1 112 . 26.398 3.938 -36.168 1.00 17.00 112 1.B 822 ? 1 +ATOM C CA ALA 1.B 1 112 . 25.197 3.433 -36.829 1.00 17.68 112 1.B 823 ? 1 +ATOM C C ALA 1.B 1 112 . 24.852 1.977 -36.593 1.00 17.57 112 1.B 824 ? 1 +ATOM O O ALA 1.B 1 112 . 23.769 1.526 -37.002 1.00 23.32 112 1.B 825 ? 1 +ATOM C CB ALA 1.B 1 112 . 25.358 3.587 -38.355 1.00 20.32 112 1.B 826 ? 1 +ATOM N N GLY 1.B 1 113 . 25.762 1.156 -36.080 1.00 20.47 113 1.B 827 ? 1 +ATOM C CA GLY 1.B 1 113 . 25.372 -0.239 -35.815 1.00 21.26 113 1.B 828 ? 1 +ATOM C C GLY 1.B 1 113 . 24.481 -0.271 -34.582 1.00 20.80 113 1.B 829 ? 1 +ATOM O O GLY 1.B 1 113 . 23.311 -0.648 -34.646 1.00 21.93 113 1.B 830 ? 1 +ATOM N N CYS 1.B 1 114 . 25.009 0.160 -33.442 1.00 17.94 114 1.B 831 ? 1 +ATOM C CA CYS 1.B 1 114 . 24.170 0.180 -32.231 1.00 16.09 114 1.B 832 ? 1 +ATOM C C CYS 1.B 1 114 . 22.926 1.038 -32.441 1.00 13.84 114 1.B 833 ? 1 +ATOM O O CYS 1.B 1 114 . 21.811 0.751 -32.004 1.00 17.06 114 1.B 834 ? 1 +ATOM C CB CYS 1.B 1 114 . 24.996 0.884 -31.113 1.00 14.22 114 1.B 835 ? 1 +ATOM S SG CYS 1.B 1 114 . 26.305 -0.149 -30.429 1.00 16.41 114 1.B 836 ? 1 +ATOM N N HIS 1.B 1 115 . 23.132 2.214 -33.039 1.00 14.54 115 1.B 837 ? 1 +ATOM C CA HIS 1.B 1 115 . 22.025 3.113 -33.326 1.00 16.34 115 1.B 838 ? 1 +ATOM C C HIS 1.B 1 115 . 21.068 2.632 -34.392 1.00 17.83 115 1.B 839 ? 1 +ATOM O O HIS 1.B 1 115 . 20.002 3.219 -34.623 1.00 18.04 115 1.B 840 ? 1 +ATOM C CB HIS 1.B 1 115 . 22.539 4.550 -33.549 1.00 18.94 115 1.B 841 ? 1 +ATOM C CG HIS 1.B 1 115 . 22.933 5.127 -32.204 1.00 16.03 115 1.B 842 ? 1 +ATOM N ND1 HIS 1.B 1 115 . 21.945 5.612 -31.374 1.00 15.78 115 1.B 843 ? 1 +ATOM C CD2 HIS 1.B 1 115 . 24.079 5.187 -31.492 1.00 14.17 115 1.B 844 ? 1 +ATOM C CE1 HIS 1.B 1 115 . 22.486 6.040 -30.246 1.00 18.53 115 1.B 845 ? 1 +ATOM N NE2 HIS 1.B 1 115 . 23.785 5.806 -30.287 1.00 20.21 115 1.B 846 ? 1 +ATOM N N ALA 1.B 1 116 . 21.323 1.472 -34.988 1.00 16.52 116 1.B 847 ? 1 +ATOM C CA ALA 1.B 1 116 . 20.323 0.833 -35.823 1.00 17.01 116 1.B 848 ? 1 +ATOM C C ALA 1.B 1 116 . 19.356 0.043 -34.948 1.00 16.38 116 1.B 849 ? 1 +ATOM O O ALA 1.B 1 116 . 18.273 -0.305 -35.415 1.00 20.16 116 1.B 850 ? 1 +ATOM C CB ALA 1.B 1 116 . 20.939 -0.124 -36.830 1.00 15.41 116 1.B 851 ? 1 +ATOM N N ILE 1.B 1 117 . 19.726 -0.272 -33.708 0.54 13.24 117 1.B 852 ? 1 +ATOM C CA ILE 1.B 1 117 . 18.886 -1.148 -32.903 0.54 15.55 117 1.B 853 ? 1 +ATOM C C ILE 1.B 1 117 . 18.628 -0.699 -31.471 0.54 15.76 117 1.B 854 ? 1 +ATOM O O ILE 1.B 1 117 . 18.031 -1.480 -30.712 0.54 12.42 117 1.B 855 ? 1 +ATOM C CB ILE 1.B 1 117 . 19.489 -2.572 -32.826 0.54 15.28 117 1.B 856 ? 1 +ATOM C CG1 ILE 1.B 1 117 . 20.796 -2.601 -32.025 0.54 17.57 117 1.B 857 ? 1 +ATOM C CG2 ILE 1.B 1 117 . 19.674 -3.155 -34.220 0.54 16.44 117 1.B 858 ? 1 +ATOM C CD1 ILE 1.B 1 117 . 21.305 -3.989 -31.731 0.54 13.95 117 1.B 859 ? 1 +ATOM N N THR 1.B 1 118 . 19.081 0.484 -31.065 0.54 16.58 118 1.B 860 ? 1 +ATOM C CA THR 1.B 1 118 . 18.868 0.942 -29.697 0.54 17.62 118 1.B 861 ? 1 +ATOM C C THR 1.B 1 118 . 17.379 1.257 -29.480 0.54 19.64 118 1.B 862 ? 1 +ATOM O O THR 1.B 1 118 . 16.693 1.568 -30.450 0.54 16.00 118 1.B 863 ? 1 +ATOM C CB THR 1.B 1 118 . 19.640 2.229 -29.340 0.54 20.08 118 1.B 864 ? 1 +ATOM O OG1 THR 1.B 1 118 . 19.314 3.282 -30.265 0.54 25.41 118 1.B 865 ? 1 +ATOM C CG2 THR 1.B 1 118 . 21.145 2.031 -29.360 0.54 15.10 118 1.B 866 ? 1 +ATOM N N THR 1.B 1 119 . 16.982 1.237 -28.213 0.54 17.31 119 1.B 867 ? 1 +ATOM C CA THR 1.B 1 119 . 15.617 1.587 -27.802 0.54 16.78 119 1.B 868 ? 1 +ATOM C C THR 1.B 1 119 . 15.656 3.042 -27.346 0.54 21.97 119 1.B 869 ? 1 +ATOM O O THR 1.B 1 119 . 16.213 3.359 -26.296 0.54 18.72 119 1.B 870 ? 1 +ATOM C CB THR 1.B 1 119 . 15.188 0.635 -26.674 0.54 20.53 119 1.B 871 ? 1 +ATOM O OG1 THR 1.B 1 119 . 14.948 -0.665 -27.228 0.54 21.13 119 1.B 872 ? 1 +ATOM C CG2 THR 1.B 1 119 . 13.911 1.056 -25.977 0.54 20.10 119 1.B 873 ? 1 +ATOM N N PRO 1.B 1 120 . 15.213 3.934 -28.222 0.54 25.47 120 1.B 874 ? 1 +ATOM C CA PRO 1.B 1 120 . 15.342 5.375 -27.991 0.54 25.92 120 1.B 875 ? 1 +ATOM C C PRO 1.B 1 120 . 14.895 5.807 -26.613 0.54 25.56 120 1.B 876 ? 1 +ATOM O O PRO 1.B 1 120 . 13.921 5.322 -26.036 0.54 27.68 120 1.B 877 ? 1 +ATOM C CB PRO 1.B 1 120 . 14.467 5.978 -29.092 0.54 27.49 120 1.B 878 ? 1 +ATOM C CG PRO 1.B 1 120 . 14.638 5.000 -30.214 0.54 27.95 120 1.B 879 ? 1 +ATOM C CD PRO 1.B 1 120 . 14.613 3.646 -29.541 0.54 27.88 120 1.B 880 ? 1 +ATOM N N LYS 1.B 1 121 . 15.659 6.747 -26.018 0.54 26.18 121 1.B 881 ? 1 +ATOM C CA LYS 1.B 1 121 . 15.248 7.063 -24.664 1.00 24.69 121 1.B 882 ? 1 +ATOM C C LYS 1.B 1 121 . 15.438 8.487 -24.150 1.00 21.92 121 1.B 883 ? 1 +ATOM O O LYS 1.B 1 121 . 16.474 8.861 -23.606 1.00 26.89 121 1.B 884 ? 1 +ATOM C CB LYS 1.B 1 121 . 15.867 6.063 -23.688 1.00 26.65 121 1.B 885 ? 1 +ATOM C CG LYS 1.B 1 121 . 15.092 5.988 -22.375 1.00 28.49 121 1.B 886 ? 1 +ATOM C CD LYS 1.B 1 121 . 15.217 4.602 -21.752 1.00 33.45 121 1.B 887 ? 1 +ATOM C CE LYS 1.B 1 121 . 14.521 4.545 -20.402 0.00 33.45 121 1.B 888 ? 1 +ATOM N NZ LYS 1.B 1 121 . 15.092 3.484 -19.527 0.00 33.45 121 1.B 889 ? 1 +ATOM N N ASP 1.B 1 122 . 14.394 9.270 -24.338 1.00 21.01 122 1.B 890 ? 1 +ATOM C CA ASP 1.B 1 122 . 14.442 10.710 -24.102 1.00 21.21 122 1.B 891 ? 1 +ATOM C C ASP 1.B 1 122 . 13.966 11.005 -22.679 1.00 17.63 122 1.B 892 ? 1 +ATOM O O ASP 1.B 1 122 . 12.984 11.731 -22.490 1.00 17.61 122 1.B 893 ? 1 +ATOM C CB ASP 1.B 1 122 . 13.569 11.405 -25.141 1.00 20.78 122 1.B 894 ? 1 +ATOM C CG ASP 1.B 1 122 . 14.137 11.428 -26.543 1.00 32.97 122 1.B 895 ? 1 +ATOM O OD1 ASP 1.B 1 122 . 15.266 10.941 -26.760 1.00 49.33 122 1.B 896 ? 1 +ATOM O OD2 ASP 1.B 1 122 . 13.468 11.956 -27.477 1.00 47.59 122 1.B 897 ? 1 +ATOM N N ASP 1.B 1 123 . 14.694 10.441 -21.728 1.00 16.84 123 1.B 898 ? 1 +ATOM C CA ASP 1.B 1 123 . 14.353 10.595 -20.307 1.00 18.26 123 1.B 899 ? 1 +ATOM C C ASP 1.B 1 123 . 15.090 11.770 -19.673 1.00 16.82 123 1.B 900 ? 1 +ATOM O O ASP 1.B 1 123 . 15.728 12.559 -20.353 1.00 13.41 123 1.B 901 ? 1 +ATOM C CB ASP 1.B 1 123 . 14.764 9.322 -19.556 1.00 19.54 123 1.B 902 ? 1 +ATOM C CG ASP 1.B 1 123 . 16.204 8.930 -19.747 1.00 24.95 123 1.B 903 ? 1 +ATOM O OD1 ASP 1.B 1 123 . 17.061 9.703 -20.233 1.00 21.68 123 1.B 904 ? 1 +ATOM O OD2 ASP 1.B 1 123 . 16.532 7.754 -19.436 1.00 30.55 123 1.B 905 ? 1 +ATOM N N GLU 1.B 1 124 . 14.941 11.938 -18.360 1.00 17.87 124 1.B 906 ? 1 +ATOM C CA GLU 1.B 1 124 . 15.497 13.119 -17.701 1.00 17.23 124 1.B 907 ? 1 +ATOM C C GLU 1.B 1 124 . 16.997 13.238 -17.952 1.00 16.61 124 1.B 908 ? 1 +ATOM O O GLU 1.B 1 124 . 17.505 14.345 -18.091 1.00 19.11 124 1.B 909 ? 1 +ATOM C CB GLU 1.B 1 124 . 15.319 13.052 -16.172 1.00 18.34 124 1.B 910 ? 1 +ATOM C CG GLU 1.B 1 124 . 13.913 13.312 -15.714 1.00 24.81 124 1.B 911 ? 1 +ATOM C CD GLU 1.B 1 124 . 13.783 13.729 -14.258 1.00 20.25 124 1.B 912 ? 1 +ATOM O OE1 GLU 1.B 1 124 . 14.766 14.087 -13.573 1.00 24.61 124 1.B 913 ? 1 +ATOM O OE2 GLU 1.B 1 124 . 12.622 13.656 -13.808 1.00 18.58 124 1.B 914 ? 1 +ATOM N N ALA 1.B 1 125 . 17.685 12.098 -17.974 1.00 14.79 125 1.B 915 ? 1 +ATOM C CA ALA 1.B 1 125 . 19.138 12.127 -18.067 1.00 17.94 125 1.B 916 ? 1 +ATOM C C ALA 1.B 1 125 . 19.523 12.605 -19.472 1.00 18.06 125 1.B 917 ? 1 +ATOM O O ALA 1.B 1 125 . 20.533 13.276 -19.604 1.00 14.27 125 1.B 918 ? 1 +ATOM C CB ALA 1.B 1 125 . 19.746 10.751 -17.832 1.00 22.37 125 1.B 919 ? 1 +ATOM N N TRP 1.B 1 126 . 18.685 12.298 -20.453 1.00 14.16 126 1.B 920 ? 1 +ATOM C CA TRP 1.B 1 126 . 18.887 12.839 -21.807 1.00 12.99 126 1.B 921 ? 1 +ATOM C C TRP 1.B 1 126 . 18.695 14.346 -21.824 1.00 16.30 126 1.B 922 ? 1 +ATOM O O TRP 1.B 1 126 . 19.569 15.099 -22.315 1.00 14.89 126 1.B 923 ? 1 +ATOM C CB TRP 1.B 1 126 . 17.900 12.150 -22.767 1.00 12.76 126 1.B 924 ? 1 +ATOM C CG TRP 1.B 1 126 . 18.082 12.500 -24.222 1.00 11.33 126 1.B 925 ? 1 +ATOM C CD1 TRP 1.B 1 126 . 19.067 12.051 -25.055 1.00 14.86 126 1.B 926 ? 1 +ATOM C CD2 TRP 1.B 1 126 . 17.251 13.338 -25.020 1.00 12.16 126 1.B 927 ? 1 +ATOM N NE1 TRP 1.B 1 126 . 18.893 12.570 -26.322 1.00 14.57 126 1.B 928 ? 1 +ATOM C CE2 TRP 1.B 1 126 . 17.776 13.367 -26.320 1.00 13.70 126 1.B 929 ? 1 +ATOM C CE3 TRP 1.B 1 126 . 16.090 14.073 -24.763 1.00 12.11 126 1.B 930 ? 1 +ATOM C CZ2 TRP 1.B 1 126 . 17.186 14.096 -27.343 1.00 15.79 126 1.B 931 ? 1 +ATOM C CZ3 TRP 1.B 1 126 . 15.508 14.793 -25.779 1.00 13.23 126 1.B 932 ? 1 +ATOM C CH2 TRP 1.B 1 126 . 16.061 14.812 -27.068 1.00 16.33 126 1.B 933 ? 1 +ATOM N N CYS 1.B 1 127 . 17.552 14.816 -21.287 1.00 15.36 127 1.B 934 ? 1 +ATOM C CA CYS 1.B 1 127 . 17.351 16.257 -21.213 1.00 15.47 127 1.B 935 ? 1 +ATOM C C CYS 1.B 1 127 . 18.516 16.956 -20.514 1.00 16.54 127 1.B 936 ? 1 +ATOM O O CYS 1.B 1 127 . 18.949 18.044 -20.895 1.00 12.52 127 1.B 937 ? 1 +ATOM C CB CYS 1.B 1 127 . 16.096 16.659 -20.425 1.00 12.56 127 1.B 938 ? 1 +ATOM S SG CYS 1.B 1 127 . 14.553 15.833 -20.844 1.00 14.67 127 1.B 939 ? 1 +ATOM N N ALA 1.B 1 128 . 18.962 16.395 -19.398 1.00 14.68 128 1.B 940 ? 1 +ATOM C CA ALA 1.B 1 128 . 19.958 17.073 -18.558 1.00 12.39 128 1.B 941 ? 1 +ATOM C C ALA 1.B 1 128 . 21.329 17.111 -19.207 1.00 13.32 128 1.B 942 ? 1 +ATOM O O ALA 1.B 1 128 . 22.229 17.833 -18.747 1.00 13.06 128 1.B 943 ? 1 +ATOM C CB ALA 1.B 1 128 . 20.006 16.356 -17.201 1.00 17.54 128 1.B 944 ? 1 +ATOM N N THR 1.B 1 129 . 21.511 16.326 -20.275 1.00 11.45 129 1.B 945 ? 1 +ATOM C CA THR 1.B 1 129 . 22.801 16.382 -20.982 1.00 13.88 129 1.B 946 ? 1 +ATOM C C THR 1.B 1 129 . 23.007 17.777 -21.544 1.00 16.46 129 1.B 947 ? 1 +ATOM O O THR 1.B 1 129 . 24.105 18.344 -21.535 1.00 13.27 129 1.B 948 ? 1 +ATOM C CB THR 1.B 1 129 . 22.841 15.325 -22.115 1.00 14.25 129 1.B 949 ? 1 +ATOM O OG1 THR 1.B 1 129 . 22.697 14.036 -21.475 1.00 17.11 129 1.B 950 ? 1 +ATOM C CG2 THR 1.B 1 129 . 24.182 15.362 -22.833 1.00 13.04 129 1.B 951 ? 1 +ATOM N N CYS 1.B 1 130 . 21.912 18.384 -22.017 1.00 13.10 130 1.B 952 ? 1 +ATOM C CA CYS 1.B 1 130 . 21.978 19.778 -22.436 1.00 14.05 130 1.B 953 ? 1 +ATOM C C CYS 1.B 1 130 . 21.502 20.790 -21.403 1.00 15.40 130 1.B 954 ? 1 +ATOM O O CYS 1.B 1 130 . 22.100 21.875 -21.267 1.00 14.52 130 1.B 955 ? 1 +ATOM C CB CYS 1.B 1 130 . 21.087 19.942 -23.691 1.00 15.07 130 1.B 956 ? 1 +ATOM S SG CYS 1.B 1 130 . 21.662 18.991 -25.103 1.00 13.86 130 1.B 957 ? 1 +ATOM N N HIS 1.B 1 131 . 20.397 20.511 -20.716 1.00 9.39 131 1.B 958 ? 1 +ATOM C CA HIS 1.B 1 131 . 19.851 21.446 -19.718 1.00 9.64 131 1.B 959 ? 1 +ATOM C C HIS 1.B 1 131 . 20.633 21.231 -18.422 1.00 15.30 131 1.B 960 ? 1 +ATOM O O HIS 1.B 1 131 . 20.265 20.371 -17.610 1.00 15.41 131 1.B 961 ? 1 +ATOM C CB HIS 1.B 1 131 . 18.366 21.107 -19.550 1.00 12.11 131 1.B 962 ? 1 +ATOM C CG HIS 1.B 1 131 . 17.574 21.460 -20.781 1.00 10.08 131 1.B 963 ? 1 +ATOM N ND1 HIS 1.B 1 131 . 17.186 22.767 -20.966 1.00 12.41 131 1.B 964 ? 1 +ATOM C CD2 HIS 1.B 1 131 . 17.111 20.785 -21.854 1.00 9.68 131 1.B 965 ? 1 +ATOM C CE1 HIS 1.B 1 131 . 16.502 22.864 -22.085 1.00 11.76 131 1.B 966 ? 1 +ATOM N NE2 HIS 1.B 1 131 . 16.423 21.694 -22.660 1.00 12.57 131 1.B 967 ? 1 +ATOM N N ASP 1.B 1 132 . 21.772 21.921 -18.409 1.00 16.37 132 1.B 968 ? 1 +ATOM C CA ASP 1.B 1 132 . 22.947 21.514 -17.659 1.00 18.92 132 1.B 969 ? 1 +ATOM C C ASP 1.B 1 132 . 23.587 22.609 -16.813 1.00 19.85 132 1.B 970 ? 1 +ATOM O O ASP 1.B 1 132 . 24.717 22.371 -16.341 1.00 25.02 132 1.B 971 ? 1 +ATOM C CB ASP 1.B 1 132 . 23.984 20.938 -18.643 1.00 21.59 132 1.B 972 ? 1 +ATOM C CG ASP 1.B 1 132 . 24.541 21.859 -19.701 1.00 25.64 132 1.B 973 ? 1 +ATOM O OD1 ASP 1.B 1 132 . 24.245 23.064 -19.699 1.00 20.32 132 1.B 974 ? 1 +ATOM O OD2 ASP 1.B 1 132 . 25.367 21.449 -20.558 1.00 37.50 132 1.B 975 ? 1 +ATOM N N ILE 1.B 1 133 . 22.949 23.720 -16.556 1.00 18.92 133 1.B 976 ? 1 +ATOM C CA ILE 1.B 1 133 . 23.509 24.867 -15.831 1.00 22.08 133 1.B 977 ? 1 +ATOM C C ILE 1.B 1 133 . 24.110 24.635 -14.459 1.00 24.93 133 1.B 978 ? 1 +ATOM O O ILE 1.B 1 133 . 23.583 23.868 -13.653 1.00 22.99 133 1.B 979 ? 1 +ATOM C CB ILE 1.B 1 133 . 22.400 25.935 -15.640 1.00 18.62 133 1.B 980 ? 1 +ATOM C CG1 ILE 1.B 1 133 . 22.969 27.355 -15.468 1.00 18.44 133 1.B 981 ? 1 +ATOM C CG2 ILE 1.B 1 133 . 21.494 25.534 -14.477 1.00 15.46 133 1.B 982 ? 1 +ATOM C CD1 ILE 1.B 1 133 . 24.003 27.720 -16.507 1.00 18.42 133 1.B 983 ? 1 +ATOM N N THR 1.B 1 134 . 25.192 25.376 -14.147 1.00 22.67 134 1.B 984 ? 1 +ATOM C CA THR 1.B 1 134 . 25.787 25.414 -12.823 1.00 22.22 134 1.B 985 ? 1 +ATOM C C THR 1.B 1 134 . 24.735 25.765 -11.771 1.00 24.36 134 1.B 986 ? 1 +ATOM O O THR 1.B 1 134 . 23.930 26.686 -11.882 1.00 22.97 134 1.B 987 ? 1 +ATOM C CB THR 1.B 1 134 . 26.955 26.405 -12.730 1.00 25.36 134 1.B 988 ? 1 +ATOM O OG1 THR 1.B 1 134 . 27.432 26.475 -11.383 1.00 30.37 134 1.B 989 ? 1 +ATOM C CG2 THR 1.B 1 134 . 26.502 27.828 -13.069 1.00 22.65 134 1.B 990 ? 1 +ATOM N N PRO 1.B 1 135 . 24.794 25.033 -10.656 1.00 30.88 135 1.B 991 ? 1 +ATOM C CA PRO 1.B 1 135 . 23.950 25.337 -9.502 1.00 32.84 135 1.B 992 ? 1 +ATOM C C PRO 1.B 1 135 . 24.176 26.749 -8.973 1.00 31.44 135 1.B 993 ? 1 +ATOM O O PRO 1.B 1 135 . 23.296 27.302 -8.304 1.00 35.94 135 1.B 994 ? 1 +ATOM C CB PRO 1.B 1 135 . 24.408 24.333 -8.435 1.00 35.36 135 1.B 995 ? 1 +ATOM C CG PRO 1.B 1 135 . 25.129 23.262 -9.182 1.00 33.78 135 1.B 996 ? 1 +ATOM C CD PRO 1.B 1 135 . 25.668 23.861 -10.447 1.00 27.09 135 1.B 997 ? 1 +ATOM N N SER 1.B 1 136 . 25.321 27.363 -9.293 1.00 28.80 136 1.B 998 ? 1 +ATOM C CA SER 1.B 1 136 . 25.584 28.718 -8.847 1.00 27.22 136 1.B 999 ? 1 +ATOM C C SER 1.B 1 136 . 24.721 29.769 -9.526 1.00 31.11 136 1.B 1000 ? 1 +ATOM O O SER 1.B 1 136 . 24.641 30.892 -8.996 1.00 24.02 136 1.B 1001 ? 1 +ATOM C CB SER 1.B 1 136 . 27.054 29.099 -9.052 1.00 30.52 136 1.B 1002 ? 1 +ATOM O OG SER 1.B 1 136 . 27.886 28.071 -8.540 1.00 37.51 136 1.B 1003 ? 1 +ATOM N N MET 1.B 1 137 . 24.077 29.464 -10.667 1.00 23.51 137 1.B 1004 ? 1 +ATOM C CA MET 1.B 1 137 . 23.266 30.557 -11.231 1.00 24.67 137 1.B 1005 ? 1 +ATOM C C MET 1.B 1 137 . 22.144 30.915 -10.260 1.00 22.88 137 1.B 1006 ? 1 +ATOM O O MET 1.B 1 137 . 21.484 30.029 -9.714 1.00 22.46 137 1.B 1007 ? 1 +ATOM C CB MET 1.B 1 137 . 22.684 30.146 -12.582 1.00 25.58 137 1.B 1008 ? 1 +ATOM C CG MET 1.B 1 137 . 21.662 31.163 -13.107 1.00 24.36 137 1.B 1009 ? 1 +ATOM S SD MET 1.B 1 137 . 20.892 30.613 -14.645 1.00 22.82 137 1.B 1010 ? 1 +ATOM C CE MET 1.B 1 137 . 19.649 29.486 -14.006 1.00 26.58 137 1.B 1011 ? 1 +ATOM N N THR 1.B 1 138 . 21.905 32.190 -9.977 1.00 24.18 138 1.B 1012 ? 1 +ATOM C CA THR 1.B 1 138 . 20.838 32.571 -9.050 1.00 25.78 138 1.B 1013 ? 1 +ATOM C C THR 1.B 1 138 . 19.559 32.914 -9.805 1.00 26.00 138 1.B 1014 ? 1 +ATOM O O THR 1.B 1 138 . 19.632 33.214 -10.995 1.00 23.18 138 1.B 1015 ? 1 +ATOM C CB THR 1.B 1 138 . 21.252 33.846 -8.283 1.00 24.08 138 1.B 1016 ? 1 +ATOM O OG1 THR 1.B 1 138 . 21.227 34.930 -9.238 1.00 25.28 138 1.B 1017 ? 1 +ATOM C CG2 THR 1.B 1 138 . 22.682 33.687 -7.788 1.00 28.13 138 1.B 1018 ? 1 +ATOM N N PRO 1.B 1 139 . 18.413 32.906 -9.137 1.00 27.21 139 1.B 1019 ? 1 +ATOM C CA PRO 1.B 1 139 . 17.164 33.279 -9.816 1.00 24.15 139 1.B 1020 ? 1 +ATOM C C PRO 1.B 1 139 . 17.269 34.634 -10.481 1.00 22.32 139 1.B 1021 ? 1 +ATOM O O PRO 1.B 1 139 . 16.820 34.904 -11.597 1.00 21.40 139 1.B 1022 ? 1 +ATOM C CB PRO 1.B 1 139 . 16.118 33.249 -8.702 1.00 26.69 139 1.B 1023 ? 1 +ATOM C CG PRO 1.B 1 139 . 16.708 32.373 -7.642 1.00 26.74 139 1.B 1024 ? 1 +ATOM C CD PRO 1.B 1 139 . 18.201 32.590 -7.718 1.00 28.03 139 1.B 1025 ? 1 +ATOM N N SER 1.B 1 140 . 17.990 35.571 -9.840 1.00 24.54 140 1.B 1026 ? 1 +ATOM C CA SER 1.B 1 140 . 18.163 36.875 -10.459 1.00 24.85 140 1.B 1027 ? 1 +ATOM C C SER 1.B 1 140 . 18.883 36.785 -11.791 1.00 21.99 140 1.B 1028 ? 1 +ATOM O O SER 1.B 1 140 . 18.497 37.429 -12.769 1.00 23.69 140 1.B 1029 ? 1 +ATOM C CB SER 1.B 1 140 . 18.914 37.808 -9.492 1.00 30.51 140 1.B 1030 ? 1 +ATOM O OG SER 1.B 1 140 . 18.093 38.152 -8.382 1.00 39.73 140 1.B 1031 ? 1 +ATOM N N GLU 1.B 1 141 . 19.916 35.949 -11.910 1.00 20.04 141 1.B 1032 ? 1 +ATOM C CA GLU 1.B 1 141 . 20.623 35.837 -13.177 1.00 19.86 141 1.B 1033 ? 1 +ATOM C C GLU 1.B 1 141 . 19.751 35.195 -14.245 1.00 19.73 141 1.B 1034 ? 1 +ATOM O O GLU 1.B 1 141 . 19.843 35.525 -15.411 1.00 22.21 141 1.B 1035 ? 1 +ATOM C CB GLU 1.B 1 141 . 21.892 34.997 -13.031 1.00 20.93 141 1.B 1036 ? 1 +ATOM C CG GLU 1.B 1 141 . 23.022 35.747 -12.364 1.00 21.49 141 1.B 1037 ? 1 +ATOM C CD GLU 1.B 1 141 . 24.179 34.885 -11.923 1.00 23.82 141 1.B 1038 ? 1 +ATOM O OE1 GLU 1.B 1 141 . 23.995 33.826 -11.283 1.00 22.96 141 1.B 1039 ? 1 +ATOM O OE2 GLU 1.B 1 141 . 25.317 35.334 -12.235 1.00 27.48 141 1.B 1040 ? 1 +ATOM N N MET 1.B 1 142 . 18.963 34.215 -13.784 1.00 21.35 142 1.B 1041 ? 1 +ATOM C CA MET 1.B 1 142 . 18.043 33.553 -14.709 1.00 18.57 142 1.B 1042 ? 1 +ATOM C C MET 1.B 1 142 . 17.087 34.591 -15.275 1.00 19.88 142 1.B 1043 ? 1 +ATOM O O MET 1.B 1 142 . 16.853 34.657 -16.487 1.00 17.19 142 1.B 1044 ? 1 +ATOM C CB MET 1.B 1 142 . 17.310 32.449 -13.937 1.00 22.08 142 1.B 1045 ? 1 +ATOM C CG MET 1.B 1 142 . 16.198 31.815 -14.774 1.00 25.11 142 1.B 1046 ? 1 +ATOM S SD MET 1.B 1 142 . 16.916 30.777 -16.062 1.00 22.57 142 1.B 1047 ? 1 +ATOM C CE MET 1.B 1 142 . 15.510 29.768 -16.520 1.00 20.90 142 1.B 1048 ? 1 +ATOM N N GLN 1.B 1 143 . 16.551 35.453 -14.411 1.00 21.37 143 1.B 1049 ? 1 +ATOM C CA GLN 1.B 1 143 . 15.696 36.541 -14.883 1.00 20.97 143 1.B 1050 ? 1 +ATOM C C GLN 1.B 1 143 . 16.387 37.419 -15.920 1.00 23.10 143 1.B 1051 ? 1 +ATOM O O GLN 1.B 1 143 . 15.790 37.685 -16.974 1.00 23.84 143 1.B 1052 ? 1 +ATOM C CB GLN 1.B 1 143 . 15.211 37.384 -13.708 1.00 20.86 143 1.B 1053 ? 1 +ATOM C CG GLN 1.B 1 143 . 14.144 36.736 -12.835 1.00 22.53 143 1.B 1054 ? 1 +ATOM C CD GLN 1.B 1 143 . 12.955 36.261 -13.646 1.00 20.80 143 1.B 1055 ? 1 +ATOM O OE1 GLN 1.B 1 143 . 12.242 37.060 -14.272 1.00 24.77 143 1.B 1056 ? 1 +ATOM N NE2 GLN 1.B 1 143 . 12.753 34.940 -13.687 1.00 21.45 143 1.B 1057 ? 1 +ATOM N N LYS 1.B 1 144 . 17.635 37.832 -15.671 1.00 22.98 144 1.B 1058 ? 1 +ATOM C CA LYS 1.B 1 144 . 18.360 38.653 -16.638 1.00 21.32 144 1.B 1059 ? 1 +ATOM C C LYS 1.B 1 144 . 18.687 37.918 -17.926 1.00 20.17 144 1.B 1060 ? 1 +ATOM O O LYS 1.B 1 144 . 18.649 38.477 -19.030 1.00 24.61 144 1.B 1061 ? 1 +ATOM C CB LYS 1.B 1 144 . 19.664 39.182 -16.030 1.00 26.29 144 1.B 1062 ? 1 +ATOM C CG LYS 1.B 1 144 . 19.439 40.122 -14.847 1.00 31.23 144 1.B 1063 ? 1 +ATOM C CD LYS 1.B 1 144 . 20.808 40.504 -14.291 1.00 30.18 144 1.B 1064 ? 1 +ATOM C CE LYS 1.B 1 144 . 20.728 41.709 -13.367 1.00 30.68 144 1.B 1065 ? 1 +ATOM N NZ LYS 1.B 1 144 . 22.048 41.866 -12.676 1.00 39.77 144 1.B 1066 ? 1 +ATOM N N GLY 1.B 1 145 . 18.920 36.601 -17.832 1.00 19.49 145 1.B 1067 ? 1 +ATOM C CA GLY 1.B 1 145 . 19.141 35.857 -19.073 1.00 19.77 145 1.B 1068 ? 1 +ATOM C C GLY 1.B 1 145 . 17.893 35.790 -19.934 1.00 18.18 145 1.B 1069 ? 1 +ATOM O O GLY 1.B 1 145 . 17.966 35.907 -21.159 1.00 21.31 145 1.B 1070 ? 1 +ATOM N N ILE 1.B 1 146 . 16.749 35.566 -19.300 1.00 19.56 146 1.B 1071 ? 1 +ATOM C CA ILE 1.B 1 146 . 15.457 35.515 -19.985 1.00 17.40 146 1.B 1072 ? 1 +ATOM C C ILE 1.B 1 146 . 15.112 36.856 -20.631 1.00 23.02 146 1.B 1073 ? 1 +ATOM O O ILE 1.B 1 146 . 14.623 36.910 -21.760 1.00 29.27 146 1.B 1074 ? 1 +ATOM C CB ILE 1.B 1 146 . 14.353 35.111 -18.988 1.00 20.46 146 1.B 1075 ? 1 +ATOM C CG1 ILE 1.B 1 146 . 14.474 33.654 -18.498 1.00 20.18 146 1.B 1076 ? 1 +ATOM C CG2 ILE 1.B 1 146 . 12.974 35.343 -19.594 1.00 27.71 146 1.B 1077 ? 1 +ATOM C CD1 ILE 1.B 1 146 . 13.495 33.366 -17.358 1.00 19.70 146 1.B 1078 ? 1 +ATOM N N ALA 1.B 1 147 . 15.386 37.932 -19.904 1.00 23.39 147 1.B 1079 ? 1 +ATOM C CA ALA 1.B 1 147 . 15.084 39.284 -20.348 1.00 25.07 147 1.B 1080 ? 1 +ATOM C C ALA 1.B 1 147 . 16.171 39.840 -21.257 1.00 31.71 147 1.B 1081 ? 1 +ATOM O O ALA 1.B 1 147 . 15.973 40.907 -21.843 1.00 37.74 147 1.B 1082 ? 1 +ATOM C CB ALA 1.B 1 147 . 14.884 40.186 -19.131 1.00 29.44 147 1.B 1083 ? 1 +ATOM N N GLY 1.B 1 148 . 17.300 39.155 -21.416 1.00 30.90 148 1.B 1084 ? 1 +ATOM C CA GLY 1.B 1 148 . 18.334 39.525 -22.369 1.00 28.40 148 1.B 1085 ? 1 +ATOM C C GLY 1.B 1 148 . 19.202 40.655 -21.845 1.00 30.48 148 1.B 1086 ? 1 +ATOM O O GLY 1.B 1 148 . 19.910 41.335 -22.592 1.00 37.34 148 1.B 1087 ? 1 +ATOM N N THR 1.B 1 149 . 19.153 40.876 -20.541 1.00 25.54 149 1.B 1088 ? 1 +ATOM C CA THR 1.B 1 149 . 19.945 41.924 -19.911 1.00 30.07 149 1.B 1089 ? 1 +ATOM C C THR 1.B 1 149 . 21.097 41.350 -19.099 1.00 30.53 149 1.B 1090 ? 1 +ATOM O O THR 1.B 1 149 . 21.785 42.047 -18.338 1.00 30.88 149 1.B 1091 ? 1 +ATOM C CB THR 1.B 1 149 . 19.021 42.705 -18.943 1.00 32.30 149 1.B 1092 ? 1 +ATOM O OG1 THR 1.B 1 149 . 18.564 41.776 -17.953 1.00 32.72 149 1.B 1093 ? 1 +ATOM C CG2 THR 1.B 1 149 . 17.813 43.244 -19.687 1.00 33.31 149 1.B 1094 ? 1 +ATOM N N LEU 1.B 1 150 . 21.313 40.034 -19.190 1.00 24.23 150 1.B 1095 ? 1 +ATOM C CA LEU 1.B 1 150 . 22.489 39.459 -18.514 1.00 23.08 150 1.B 1096 ? 1 +ATOM C C LEU 1.B 1 150 . 23.738 39.993 -19.192 1.00 22.78 150 1.B 1097 ? 1 +ATOM O O LEU 1.B 1 150 . 23.852 39.911 -20.424 1.00 30.78 150 1.B 1098 ? 1 +ATOM C CB LEU 1.B 1 150 . 22.466 37.921 -18.577 1.00 21.65 150 1.B 1099 ? 1 +ATOM C CG LEU 1.B 1 150 . 23.451 37.154 -17.700 1.00 21.80 150 1.B 1100 ? 1 +ATOM C CD1 LEU 1.B 1 150 . 23.171 37.330 -16.209 1.00 23.32 150 1.B 1101 ? 1 +ATOM C CD2 LEU 1.B 1 150 . 23.473 35.668 -18.030 1.00 20.87 150 1.B 1102 ? 1 +ATOM N N LEU 1.B 1 151 . 24.689 40.511 -18.422 1.00 24.63 151 1.B 1103 ? 1 +ATOM C CA LEU 1.B 1 151 . 25.924 40.998 -19.053 1.00 24.00 151 1.B 1104 ? 1 +ATOM C C LEU 1.B 1 151 . 26.640 39.869 -19.767 1.00 24.30 151 1.B 1105 ? 1 +ATOM O O LEU 1.B 1 151 . 26.721 38.747 -19.253 1.00 26.86 151 1.B 1106 ? 1 +ATOM C CB LEU 1.B 1 151 . 26.819 41.634 -17.979 1.00 26.06 151 1.B 1107 ? 1 +ATOM C CG LEU 1.B 1 151 . 26.370 42.966 -17.382 1.00 31.30 151 1.B 1108 ? 1 +ATOM C CD1 LEU 1.B 1 151 . 27.394 43.553 -16.414 1.00 27.82 151 1.B 1109 ? 1 +ATOM C CD2 LEU 1.B 1 151 . 26.063 43.991 -18.468 1.00 41.99 151 1.B 1110 ? 1 +ATOM N N PRO 1.B 1 152 . 27.147 40.072 -20.966 1.00 26.38 152 1.B 1111 ? 1 +ATOM C CA PRO 1.B 1 152 . 27.980 39.060 -21.626 1.00 31.47 152 1.B 1112 ? 1 +ATOM C C PRO 1.B 1 152 . 29.071 38.475 -20.738 1.00 30.81 152 1.B 1113 ? 1 +ATOM O O PRO 1.B 1 152 . 29.323 37.267 -20.788 1.00 29.82 152 1.B 1114 ? 1 +ATOM C CB PRO 1.B 1 152 . 28.603 39.791 -22.811 1.00 32.55 152 1.B 1115 ? 1 +ATOM C CG PRO 1.B 1 152 . 28.112 41.194 -22.738 1.00 33.45 152 1.B 1116 ? 1 +ATOM C CD PRO 1.B 1 152 . 26.888 41.211 -21.869 1.00 29.76 152 1.B 1117 ? 1 +ATOM N N GLY 1.B 1 153 . 29.686 39.255 -19.850 1.00 23.37 153 1.B 1118 ? 1 +ATOM C CA GLY 1.B 1 153 . 30.730 38.671 -19.027 1.00 22.72 153 1.B 1119 ? 1 +ATOM C C GLY 1.B 1 153 . 30.128 37.741 -18.007 1.00 24.10 153 1.B 1120 ? 1 +ATOM O O GLY 1.B 1 153 . 30.758 36.791 -17.544 1.00 25.99 153 1.B 1121 ? 1 +ATOM N N ASP 1.B 1 154 . 28.878 38.045 -17.646 1.00 23.92 154 1.B 1122 ? 1 +ATOM C CA ASP 1.B 1 154 . 28.217 37.216 -16.641 1.00 25.10 154 1.B 1123 ? 1 +ATOM C C ASP 1.B 1 154 . 27.783 35.898 -17.282 1.00 23.07 154 1.B 1124 ? 1 +ATOM O O ASP 1.B 1 154 . 27.976 34.849 -16.668 1.00 23.29 154 1.B 1125 ? 1 +ATOM C CB ASP 1.B 1 154 . 27.051 37.962 -15.994 1.00 30.50 154 1.B 1126 ? 1 +ATOM C CG ASP 1.B 1 154 . 27.578 39.024 -15.028 1.00 39.09 154 1.B 1127 ? 1 +ATOM O OD1 ASP 1.B 1 154 . 28.805 39.025 -14.783 1.00 43.10 154 1.B 1128 ? 1 +ATOM O OD2 ASP 1.B 1 154 . 26.777 39.848 -14.560 1.00 35.70 154 1.B 1129 ? 1 +ATOM N N ASN 1.B 1 155 . 27.205 36.010 -18.472 1.00 21.39 155 1.B 1130 ? 1 +ATOM C CA ASN 1.B 1 155 . 26.919 34.797 -19.261 1.00 21.20 155 1.B 1131 ? 1 +ATOM C C ASN 1.B 1 155 . 28.193 33.952 -19.330 1.00 22.46 155 1.B 1132 ? 1 +ATOM O O ASN 1.B 1 155 . 28.218 32.779 -18.962 1.00 17.18 155 1.B 1133 ? 1 +ATOM C CB ASN 1.B 1 155 . 26.449 35.200 -20.655 1.00 19.11 155 1.B 1134 ? 1 +ATOM C CG ASN 1.B 1 155 . 25.890 34.029 -21.449 1.00 21.72 155 1.B 1135 ? 1 +ATOM O OD1 ASN 1.B 1 155 . 26.608 33.096 -21.789 1.00 19.81 155 1.B 1136 ? 1 +ATOM N ND2 ASN 1.B 1 155 . 24.597 34.088 -21.769 1.00 17.25 155 1.B 1137 ? 1 +ATOM N N GLU 1.B 1 156 . 29.296 34.550 -19.789 1.00 22.20 156 1.B 1138 ? 1 +ATOM C CA GLU 1.B 1 156 . 30.548 33.819 -19.905 1.00 21.03 156 1.B 1139 ? 1 +ATOM C C GLU 1.B 1 156 . 30.970 33.143 -18.612 1.00 20.92 156 1.B 1140 ? 1 +ATOM O O GLU 1.B 1 156 . 31.363 31.974 -18.597 1.00 27.40 156 1.B 1141 ? 1 +ATOM C CB GLU 1.B 1 156 . 31.686 34.750 -20.372 1.00 22.70 156 1.B 1142 ? 1 +ATOM C CG GLU 1.B 1 156 . 31.500 35.174 -21.820 1.00 27.18 156 1.B 1143 ? 1 +ATOM C CD GLU 1.B 1 156 . 32.508 36.219 -22.256 0.00 27.18 156 1.B 1144 ? 1 +ATOM O OE1 GLU 1.B 1 156 . 32.336 37.401 -21.892 0.00 27.18 156 1.B 1145 ? 1 +ATOM O OE2 GLU 1.B 1 156 . 33.473 35.858 -22.962 0.00 27.18 156 1.B 1146 ? 1 +ATOM N N ALA 1.B 1 157 . 30.914 33.886 -17.511 1.00 17.90 157 1.B 1147 ? 1 +ATOM C CA ALA 1.B 1 157 . 31.319 33.337 -16.223 1.00 16.90 157 1.B 1148 ? 1 +ATOM C C ALA 1.B 1 157 . 30.502 32.097 -15.862 1.00 17.16 157 1.B 1149 ? 1 +ATOM O O ALA 1.B 1 157 . 31.053 31.089 -15.406 1.00 19.75 157 1.B 1150 ? 1 +ATOM C CB ALA 1.B 1 157 . 31.145 34.413 -15.157 1.00 23.52 157 1.B 1151 ? 1 +ATOM N N LEU 1.B 1 158 . 29.187 32.190 -16.062 1.00 20.92 158 1.B 1152 ? 1 +ATOM C CA LEU 1.B 1 158 . 28.302 31.050 -15.792 1.00 16.59 158 1.B 1153 ? 1 +ATOM C C LEU 1.B 1 158 . 28.632 29.879 -16.696 1.00 13.63 158 1.B 1154 ? 1 +ATOM O O LEU 1.B 1 158 . 28.623 28.727 -16.229 1.00 19.61 158 1.B 1155 ? 1 +ATOM C CB LEU 1.B 1 158 . 26.839 31.464 -16.001 1.00 15.84 158 1.B 1156 ? 1 +ATOM C CG LEU 1.B 1 158 . 26.247 32.343 -14.894 1.00 18.39 158 1.B 1157 ? 1 +ATOM C CD1 LEU 1.B 1 158 . 24.898 32.888 -15.331 1.00 22.13 158 1.B 1158 ? 1 +ATOM C CD2 LEU 1.B 1 158 . 26.090 31.548 -13.598 1.00 22.94 158 1.B 1159 ? 1 +ATOM N N ALA 1.B 1 159 . 28.850 30.130 -17.983 1.00 15.54 159 1.B 1160 ? 1 +ATOM C CA ALA 1.B 1 159 . 29.145 29.020 -18.895 1.00 16.16 159 1.B 1161 ? 1 +ATOM C C ALA 1.B 1 159 . 30.492 28.391 -18.521 1.00 16.36 159 1.B 1162 ? 1 +ATOM O O ALA 1.B 1 159 . 30.680 27.178 -18.466 1.00 15.78 159 1.B 1163 ? 1 +ATOM C CB ALA 1.B 1 159 . 29.231 29.512 -20.335 1.00 14.80 159 1.B 1164 ? 1 +ATOM N N ALA 1.B 1 160 . 31.470 29.241 -18.210 1.00 17.38 160 1.B 1165 ? 1 +ATOM C CA ALA 1.B 1 160 . 32.760 28.631 -17.838 1.00 19.11 160 1.B 1166 ? 1 +ATOM C C ALA 1.B 1 160 . 32.649 27.798 -16.568 1.00 17.55 160 1.B 1167 ? 1 +ATOM O O ALA 1.B 1 160 . 33.201 26.716 -16.402 1.00 17.49 160 1.B 1168 ? 1 +ATOM C CB ALA 1.B 1 160 . 33.802 29.720 -17.655 1.00 19.89 160 1.B 1169 ? 1 +ATOM N N GLU 1.B 1 161 . 31.953 28.291 -15.546 1.00 16.79 161 1.B 1170 ? 1 +ATOM C CA GLU 1.B 1 161 . 31.829 27.498 -14.330 1.00 15.86 161 1.B 1171 ? 1 +ATOM C C GLU 1.B 1 161 . 31.152 26.152 -14.596 1.00 18.39 161 1.B 1172 ? 1 +ATOM O O GLU 1.B 1 161 . 31.594 25.105 -14.127 1.00 21.19 161 1.B 1173 ? 1 +ATOM C CB GLU 1.B 1 161 . 30.985 28.250 -13.289 1.00 21.57 161 1.B 1174 ? 1 +ATOM C CG GLU 1.B 1 161 . 30.832 27.379 -12.046 1.00 29.81 161 1.B 1175 ? 1 +ATOM C CD GLU 1.B 1 161 . 30.309 28.159 -10.859 1.00 32.73 161 1.B 1176 ? 1 +ATOM O OE1 GLU 1.B 1 161 . 29.832 29.289 -11.078 1.00 34.34 161 1.B 1177 ? 1 +ATOM O OE2 GLU 1.B 1 161 . 30.400 27.587 -9.755 1.00 39.19 161 1.B 1178 ? 1 +ATOM N N THR 1.B 1 162 . 30.133 26.225 -15.455 1.00 16.54 162 1.B 1179 ? 1 +ATOM C CA THR 1.B 1 162 . 29.420 24.993 -15.823 1.00 16.69 162 1.B 1180 ? 1 +ATOM C C THR 1.B 1 162 . 30.333 23.996 -16.525 1.00 19.46 162 1.B 1181 ? 1 +ATOM O O THR 1.B 1 162 . 30.418 22.807 -16.201 1.00 16.97 162 1.B 1182 ? 1 +ATOM C CB THR 1.B 1 162 . 28.226 25.315 -16.746 1.00 13.66 162 1.B 1183 ? 1 +ATOM O OG1 THR 1.B 1 162 . 27.336 26.158 -16.023 1.00 17.58 162 1.B 1184 ? 1 +ATOM C CG2 THR 1.B 1 162 . 27.472 24.024 -17.076 1.00 19.65 162 1.B 1185 ? 1 +ATOM N N VAL 1.B 1 163 . 30.997 24.461 -17.576 1.00 14.68 163 1.B 1186 ? 1 +ATOM C CA VAL 1.B 1 163 . 31.853 23.590 -18.361 1.00 15.70 163 1.B 1187 ? 1 +ATOM C C VAL 1.B 1 163 . 32.975 23.017 -17.486 1.00 15.74 163 1.B 1188 ? 1 +ATOM O O VAL 1.B 1 163 . 33.332 21.847 -17.598 1.00 17.50 163 1.B 1189 ? 1 +ATOM C CB VAL 1.B 1 163 . 32.472 24.393 -19.537 1.00 16.09 163 1.B 1190 ? 1 +ATOM C CG1 VAL 1.B 1 163 . 33.626 23.626 -20.147 1.00 16.05 163 1.B 1191 ? 1 +ATOM C CG2 VAL 1.B 1 163 . 31.376 24.673 -20.571 1.00 15.19 163 1.B 1192 ? 1 +ATOM N N LEU 1.B 1 164 . 33.508 23.844 -16.588 1.00 15.82 164 1.B 1193 ? 1 +ATOM C CA LEU 1.B 1 164 . 34.636 23.371 -15.787 1.00 16.43 164 1.B 1194 ? 1 +ATOM C C LEU 1.B 1 164 . 34.190 22.445 -14.666 1.00 20.21 164 1.B 1195 ? 1 +ATOM O O LEU 1.B 1 164 . 35.041 21.824 -14.059 1.00 23.15 164 1.B 1196 ? 1 +ATOM C CB LEU 1.B 1 164 . 35.506 24.504 -15.251 1.00 14.99 164 1.B 1197 ? 1 +ATOM C CG LEU 1.B 1 164 . 36.258 25.290 -16.341 1.00 19.54 164 1.B 1198 ? 1 +ATOM C CD1 LEU 1.B 1 164 . 36.917 26.532 -15.773 1.00 21.37 164 1.B 1199 ? 1 +ATOM C CD2 LEU 1.B 1 164 . 37.279 24.397 -17.041 1.00 19.29 164 1.B 1200 ? 1 +ATOM N N ALA 1.B 1 165 . 32.893 22.276 -14.451 1.00 14.55 165 1.B 1201 ? 1 +ATOM C CA ALA 1.B 1 165 . 32.405 21.317 -13.468 1.00 14.76 165 1.B 1202 ? 1 +ATOM C C ALA 1.B 1 165 . 31.876 20.057 -14.157 1.00 21.67 165 1.B 1203 ? 1 +ATOM O O ALA 1.B 1 165 . 31.482 19.081 -13.494 1.00 24.39 165 1.B 1204 ? 1 +ATOM C CB ALA 1.B 1 165 . 31.339 21.979 -12.611 1.00 15.66 165 1.B 1205 ? 1 +ATOM N N GLU 1.B 1 166 . 31.861 20.016 -15.488 1.00 16.85 166 1.B 1206 ? 1 +ATOM C CA GLU 1.B 1 166 . 31.360 18.863 -16.198 1.00 18.00 166 1.B 1207 ? 1 +ATOM C C GLU 1.B 1 166 . 32.140 17.579 -15.943 1.00 20.38 166 1.B 1208 ? 1 +ATOM O O GLU 1.B 1 166 . 33.346 17.553 -15.808 1.00 24.25 166 1.B 1209 ? 1 +ATOM C CB GLU 1.B 1 166 . 31.248 19.122 -17.718 1.00 20.21 166 1.B 1210 ? 1 +ATOM C CG GLU 1.B 1 166 . 30.070 20.054 -17.959 1.00 18.70 166 1.B 1211 ? 1 +ATOM C CD GLU 1.B 1 166 . 29.973 20.621 -19.360 1.00 24.59 166 1.B 1212 ? 1 +ATOM O OE1 GLU 1.B 1 166 . 30.923 20.398 -20.136 1.00 21.03 166 1.B 1213 ? 1 +ATOM O OE2 GLU 1.B 1 166 . 28.948 21.277 -19.657 1.00 27.33 166 1.B 1214 ? 1 +ATOM N N ALA 1.B 1 167 . 31.356 16.516 -15.832 1.00 29.08 167 1.B 1215 ? 1 +ATOM C CA ALA 1.B 1 167 . 31.776 15.165 -15.513 1.00 29.51 167 1.B 1216 ? 1 +ATOM C C ALA 1.B 1 167 . 31.335 14.228 -16.646 1.00 30.56 167 1.B 1217 ? 1 +ATOM O O ALA 1.B 1 167 . 30.188 14.350 -17.074 1.00 32.47 167 1.B 1218 ? 1 +ATOM C CB ALA 1.B 1 167 . 31.132 14.751 -14.194 1.00 29.80 167 1.B 1219 ? 1 +ATOM N N THR 1.B 1 168 . 32.250 13.409 -17.113 1.00 30.57 168 1.B 1220 ? 1 +ATOM C CA THR 1.B 1 168 . 32.006 12.343 -18.086 1.00 37.62 168 1.B 1221 ? 1 +ATOM C C THR 1.B 1 168 . 31.899 10.999 -17.358 1.00 33.30 168 1.B 1222 ? 1 +ATOM O O THR 1.B 1 168 . 32.756 10.629 -16.555 1.00 28.99 168 1.B 1223 ? 1 +ATOM C CB THR 1.B 1 168 . 33.154 12.236 -19.113 1.00 39.85 168 1.B 1224 ? 1 +ATOM O OG1 THR 1.B 1 168 . 33.144 13.390 -19.963 1.00 50.03 168 1.B 1225 ? 1 +ATOM C CG2 THR 1.B 1 168 . 32.984 11.043 -20.043 1.00 46.98 168 1.B 1226 ? 1 +ATOM N N VAL 1.B 1 169 . 30.834 10.253 -17.622 1.00 27.82 169 1.B 1227 ? 1 +ATOM C CA VAL 1.B 1 169 . 30.674 8.954 -16.918 1.00 26.42 169 1.B 1228 ? 1 +ATOM C C VAL 1.B 1 169 . 31.503 7.938 -17.673 1.00 28.37 169 1.B 1229 ? 1 +ATOM O O VAL 1.B 1 169 . 31.552 7.967 -18.917 1.00 34.57 169 1.B 1230 ? 1 +ATOM C CB VAL 1.B 1 169 . 29.165 8.670 -16.871 1.00 28.36 169 1.B 1231 ? 1 +ATOM C CG1 VAL 1.B 1 169 . 28.827 7.279 -16.384 1.00 32.61 169 1.B 1232 ? 1 +ATOM C CG2 VAL 1.B 1 169 . 28.460 9.700 -15.994 1.00 32.31 169 1.B 1233 ? 1 +ATOM N N ALA 1.B 1 170 . 32.310 7.097 -17.018 1.00 24.65 170 1.B 1234 ? 1 +ATOM C CA ALA 1.B 1 170 . 33.074 6.130 -17.817 1.00 26.56 170 1.B 1235 ? 1 +ATOM C C ALA 1.B 1 170 . 32.255 4.852 -17.978 1.00 24.67 170 1.B 1236 ? 1 +ATOM O O ALA 1.B 1 170 . 31.632 4.401 -17.019 1.00 24.14 170 1.B 1237 ? 1 +ATOM C CB ALA 1.B 1 170 . 34.426 5.838 -17.196 1.00 45.29 170 1.B 1238 ? 1 +ATOM N N PRO 1.B 1 171 . 32.201 4.291 -19.170 1.00 29.46 171 1.B 1239 ? 1 +ATOM C CA PRO 1.B 1 171 . 31.398 3.073 -19.376 1.00 25.60 171 1.B 1240 ? 1 +ATOM C C PRO 1.B 1 171 . 32.075 1.900 -18.678 1.00 24.56 171 1.B 1241 ? 1 +ATOM O O PRO 1.B 1 171 . 33.313 1.849 -18.625 1.00 24.63 171 1.B 1242 ? 1 +ATOM C CB PRO 1.B 1 171 . 31.428 2.873 -20.888 1.00 29.28 171 1.B 1243 ? 1 +ATOM C CG PRO 1.B 1 171 . 32.627 3.618 -21.377 1.00 32.42 171 1.B 1244 ? 1 +ATOM C CD PRO 1.B 1 171 . 32.914 4.708 -20.389 1.00 32.89 171 1.B 1245 ? 1 +ATOM N N VAL 1.B 1 172 . 31.266 1.015 -18.095 1.00 21.16 172 1.B 1246 ? 1 +ATOM C CA VAL 1.B 1 172 . 31.885 -0.133 -17.413 1.00 19.53 172 1.B 1247 ? 1 +ATOM C C VAL 1.B 1 172 . 32.753 -0.886 -18.411 1.00 18.42 172 1.B 1248 ? 1 +ATOM O O VAL 1.B 1 172 . 32.444 -0.977 -19.599 1.00 17.98 172 1.B 1249 ? 1 +ATOM C CB VAL 1.B 1 172 . 30.839 -1.111 -16.850 1.00 21.69 172 1.B 1250 ? 1 +ATOM C CG1 VAL 1.B 1 172 . 30.005 -0.458 -15.768 1.00 28.18 172 1.B 1251 ? 1 +ATOM C CG2 VAL 1.B 1 172 . 29.933 -1.587 -17.992 1.00 25.57 172 1.B 1252 ? 1 +ATOM N N SER 1.B 1 173 . 33.835 -1.460 -17.896 1.00 18.73 173 1.B 1253 ? 1 +ATOM C CA SER 1.B 1 173 . 34.696 -2.344 -18.649 1.00 20.53 173 1.B 1254 ? 1 +ATOM C C SER 1.B 1 173 . 33.945 -3.583 -19.144 1.00 18.69 173 1.B 1255 ? 1 +ATOM O O SER 1.B 1 173 . 33.216 -4.176 -18.336 1.00 16.07 173 1.B 1256 ? 1 +ATOM C CB SER 1.B 1 173 . 35.809 -2.863 -17.716 1.00 21.58 173 1.B 1257 ? 1 +ATOM O OG SER 1.B 1 173 . 36.543 -3.830 -18.463 1.00 23.65 173 1.B 1258 ? 1 +ATOM N N PRO 1.B 1 174 . 34.159 -3.975 -20.392 1.00 19.44 174 1.B 1259 ? 1 +ATOM C CA PRO 1.B 1 174 . 33.659 -5.248 -20.924 1.00 20.20 174 1.B 1260 ? 1 +ATOM C C PRO 1.B 1 174 . 34.224 -6.467 -20.201 1.00 23.34 174 1.B 1261 ? 1 +ATOM O O PRO 1.B 1 174 . 33.726 -7.593 -20.349 1.00 20.71 174 1.B 1262 ? 1 +ATOM C CB PRO 1.B 1 174 . 34.148 -5.234 -22.385 1.00 22.93 174 1.B 1263 ? 1 +ATOM C CG PRO 1.B 1 174 . 34.243 -3.774 -22.702 1.00 21.29 174 1.B 1264 ? 1 +ATOM C CD PRO 1.B 1 174 . 34.827 -3.172 -21.443 1.00 20.35 174 1.B 1265 ? 1 +ATOM N N MET 1.B 1 175 . 35.262 -6.263 -19.381 1.00 19.36 175 1.B 1266 ? 1 +ATOM C CA MET 1.B 1 175 . 35.753 -7.339 -18.529 1.00 23.43 175 1.B 1267 ? 1 +ATOM C C MET 1.B 1 175 . 34.775 -7.670 -17.414 1.00 21.76 175 1.B 1268 ? 1 +ATOM O O MET 1.B 1 175 . 34.908 -8.721 -16.778 1.00 23.47 175 1.B 1269 ? 1 +ATOM C CB MET 1.B 1 175 . 37.109 -6.983 -17.897 1.00 28.56 175 1.B 1270 ? 1 +ATOM C CG MET 1.B 1 175 . 38.200 -6.668 -18.903 1.00 31.08 175 1.B 1271 ? 1 +ATOM S SD MET 1.B 1 175 . 38.671 -8.154 -19.808 1.00 30.65 175 1.B 1272 ? 1 +ATOM C CE MET 1.B 1 175 . 39.230 -9.213 -18.483 1.00 30.38 175 1.B 1273 ? 1 +ATOM N N LEU 1.B 1 176 . 33.795 -6.809 -17.143 1.00 20.25 176 1.B 1274 ? 1 +ATOM C CA LEU 1.B 1 176 . 32.794 -7.052 -16.120 1.00 19.42 176 1.B 1275 ? 1 +ATOM C C LEU 1.B 1 176 . 31.566 -7.776 -16.683 1.00 20.54 176 1.B 1276 ? 1 +ATOM O O LEU 1.B 1 176 . 30.637 -7.995 -15.909 1.00 21.69 176 1.B 1277 ? 1 +ATOM C CB LEU 1.B 1 176 . 32.337 -5.707 -15.529 1.00 20.86 176 1.B 1278 ? 1 +ATOM C CG LEU 1.B 1 176 . 33.469 -4.979 -14.774 1.00 27.39 176 1.B 1279 ? 1 +ATOM C CD1 LEU 1.B 1 176 . 32.946 -3.703 -14.135 1.00 33.56 176 1.B 1280 ? 1 +ATOM C CD2 LEU 1.B 1 176 . 34.055 -5.923 -13.733 1.00 29.00 176 1.B 1281 ? 1 +ATOM N N ALA 1.B 1 177 . 31.586 -8.074 -17.979 1.00 19.05 177 1.B 1282 ? 1 +ATOM C CA ALA 1.B 1 177 . 30.504 -8.773 -18.676 1.00 22.18 177 1.B 1283 ? 1 +ATOM C C ALA 1.B 1 177 . 31.045 -10.065 -19.266 1.00 25.33 177 1.B 1284 ? 1 +ATOM O O ALA 1.B 1 177 . 32.268 -10.282 -19.236 1.00 20.44 177 1.B 1285 ? 1 +ATOM C CB ALA 1.B 1 177 . 29.841 -7.848 -19.694 1.00 18.25 177 1.B 1286 ? 1 +ATOM N N PRO 1.B 1 178 . 30.222 -11.005 -19.720 1.00 20.61 178 1.B 1287 ? 1 +ATOM C CA PRO 1.B 1 178 . 30.778 -12.311 -20.109 1.00 23.23 178 1.B 1288 ? 1 +ATOM C C PRO 1.B 1 178 . 31.783 -12.252 -21.242 1.00 19.34 178 1.B 1289 ? 1 +ATOM O O PRO 1.B 1 178 . 31.663 -11.492 -22.210 1.00 19.07 178 1.B 1290 ? 1 +ATOM C CB PRO 1.B 1 178 . 29.527 -13.078 -20.554 1.00 23.74 178 1.B 1291 ? 1 +ATOM C CG PRO 1.B 1 178 . 28.391 -12.413 -19.831 1.00 22.99 178 1.B 1292 ? 1 +ATOM C CD PRO 1.B 1 178 . 28.763 -10.953 -19.858 1.00 23.09 178 1.B 1293 ? 1 +ATOM N N TYR 1.B 1 179 . 32.794 -13.124 -21.211 1.00 21.14 179 1.B 1294 ? 1 +ATOM C CA TYR 1.B 1 179 . 33.760 -13.238 -22.309 1.00 18.78 179 1.B 1295 ? 1 +ATOM C C TYR 1.B 1 179 . 33.060 -13.714 -23.587 1.00 17.00 179 1.B 1296 ? 1 +ATOM O O TYR 1.B 1 179 . 33.145 -13.094 -24.638 1.00 21.58 179 1.B 1297 ? 1 +ATOM C CB TYR 1.B 1 179 . 34.839 -14.245 -21.863 1.00 20.64 179 1.B 1298 ? 1 +ATOM C CG TYR 1.B 1 179 . 35.780 -14.643 -22.978 1.00 25.03 179 1.B 1299 ? 1 +ATOM C CD1 TYR 1.B 1 179 . 36.401 -13.702 -23.776 1.00 27.35 179 1.B 1300 ? 1 +ATOM C CD2 TYR 1.B 1 179 . 36.018 -15.986 -23.249 1.00 25.80 179 1.B 1301 ? 1 +ATOM C CE1 TYR 1.B 1 179 . 37.260 -14.049 -24.806 1.00 31.94 179 1.B 1302 ? 1 +ATOM C CE2 TYR 1.B 1 179 . 36.858 -16.346 -24.288 1.00 26.54 179 1.B 1303 ? 1 +ATOM C CZ TYR 1.B 1 179 . 37.480 -15.392 -25.055 1.00 30.52 179 1.B 1304 ? 1 +ATOM O OH TYR 1.B 1 179 . 38.309 -15.760 -26.089 1.00 38.26 179 1.B 1305 ? 1 +ATOM N N LYS 1.B 1 180 . 32.376 -14.850 -23.494 1.00 21.65 180 1.B 1306 ? 1 +ATOM C CA LYS 1.B 1 180 . 31.537 -15.420 -24.529 1.00 23.39 180 1.B 1307 ? 1 +ATOM C C LYS 1.B 1 180 . 30.226 -15.881 -23.896 1.00 24.14 180 1.B 1308 ? 1 +ATOM O O LYS 1.B 1 180 . 30.178 -16.191 -22.709 1.00 21.64 180 1.B 1309 ? 1 +ATOM C CB LYS 1.B 1 180 . 32.168 -16.618 -25.249 1.00 20.22 180 1.B 1310 ? 1 +ATOM C CG LYS 1.B 1 180 . 33.370 -16.182 -26.069 1.00 21.78 180 1.B 1311 ? 1 +ATOM C CD LYS 1.B 1 180 . 34.062 -17.349 -26.766 1.00 27.78 180 1.B 1312 ? 1 +ATOM C CE LYS 1.B 1 180 . 35.312 -16.858 -27.476 1.00 34.14 180 1.B 1313 ? 1 +ATOM N NZ LYS 1.B 1 180 . 35.641 -17.680 -28.675 1.00 49.14 180 1.B 1314 ? 1 +ATOM N N VAL 1.B 1 181 . 29.181 -15.964 -24.716 1.00 20.60 181 1.B 1315 ? 1 +ATOM C CA VAL 1.B 1 181 . 27.931 -16.543 -24.227 1.00 16.74 181 1.B 1316 ? 1 +ATOM C C VAL 1.B 1 181 . 27.510 -17.623 -25.217 1.00 15.31 181 1.B 1317 ? 1 +ATOM O O VAL 1.B 1 181 . 27.370 -17.364 -26.422 1.00 20.11 181 1.B 1318 ? 1 +ATOM C CB VAL 1.B 1 181 . 26.823 -15.460 -24.168 1.00 21.49 181 1.B 1319 ? 1 +ATOM C CG1 VAL 1.B 1 181 . 25.536 -16.035 -23.606 1.00 23.99 181 1.B 1320 ? 1 +ATOM C CG2 VAL 1.B 1 181 . 27.289 -14.286 -23.314 1.00 24.77 181 1.B 1321 ? 1 +ATOM N N VAL 1.B 1 182 . 27.225 -18.804 -24.669 1.00 19.50 182 1.B 1322 ? 1 +ATOM C CA VAL 1.B 1 182 . 26.630 -19.853 -25.507 1.00 21.84 182 1.B 1323 ? 1 +ATOM C C VAL 1.B 1 182 . 25.134 -19.579 -25.612 1.00 20.07 182 1.B 1324 ? 1 +ATOM O O VAL 1.B 1 182 . 24.379 -19.823 -24.664 1.00 22.61 182 1.B 1325 ? 1 +ATOM C CB VAL 1.B 1 182 . 26.861 -21.255 -24.909 1.00 29.09 182 1.B 1326 ? 1 +ATOM C CG1 VAL 1.B 1 182 . 26.219 -22.336 -25.773 1.00 26.07 182 1.B 1327 ? 1 +ATOM C CG2 VAL 1.B 1 182 . 28.370 -21.511 -24.786 1.00 28.35 182 1.B 1328 ? 1 +ATOM N N ILE 1.B 1 183 . 24.734 -19.069 -26.777 1.00 19.55 183 1.B 1329 ? 1 +ATOM C CA ILE 1.B 1 183 . 23.314 -18.762 -26.967 1.00 21.91 183 1.B 1330 ? 1 +ATOM C C ILE 1.B 1 183 . 22.601 -20.015 -27.458 1.00 24.28 183 1.B 1331 ? 1 +ATOM O O ILE 1.B 1 183 . 22.708 -20.368 -28.642 1.00 19.95 183 1.B 1332 ? 1 +ATOM C CB ILE 1.B 1 183 . 23.115 -17.579 -27.919 1.00 17.75 183 1.B 1333 ? 1 +ATOM C CG1 ILE 1.B 1 183 . 23.894 -16.336 -27.480 1.00 17.78 183 1.B 1334 ? 1 +ATOM C CG2 ILE 1.B 1 183 . 21.620 -17.278 -28.036 1.00 15.65 183 1.B 1335 ? 1 +ATOM C CD1 ILE 1.B 1 183 . 23.759 -15.168 -28.433 1.00 14.75 183 1.B 1336 ? 1 +ATOM N N ASP 1.B 1 184 . 21.953 -20.700 -26.511 1.00 20.14 184 1.B 1337 ? 1 +ATOM C CA ASP 1.B 1 184 . 21.396 -22.004 -26.838 1.00 21.84 184 1.B 1338 ? 1 +ATOM C C ASP 1.B 1 184 . 19.915 -22.112 -26.519 1.00 23.40 184 1.B 1339 ? 1 +ATOM O O ASP 1.B 1 184 . 19.360 -23.205 -26.449 1.00 20.72 184 1.B 1340 ? 1 +ATOM C CB ASP 1.B 1 184 . 22.178 -23.082 -26.096 1.00 19.19 184 1.B 1341 ? 1 +ATOM C CG ASP 1.B 1 184 . 22.108 -22.972 -24.590 1.00 23.27 184 1.B 1342 ? 1 +ATOM O OD1 ASP 1.B 1 184 . 21.506 -22.022 -24.055 1.00 19.35 184 1.B 1343 ? 1 +ATOM O OD2 ASP 1.B 1 184 . 22.681 -23.873 -23.936 1.00 25.45 184 1.B 1344 ? 1 +ATOM N N ALA 1.B 1 185 . 19.298 -20.961 -26.268 1.00 18.47 185 1.B 1345 ? 1 +ATOM C CA ALA 1.B 1 185 . 17.900 -20.943 -25.878 1.00 17.64 185 1.B 1346 ? 1 +ATOM C C ALA 1.B 1 185 . 17.020 -21.735 -26.834 1.00 19.26 185 1.B 1347 ? 1 +ATOM O O ALA 1.B 1 185 . 16.033 -22.334 -26.412 1.00 22.86 185 1.B 1348 ? 1 +ATOM C CB ALA 1.B 1 185 . 17.454 -19.486 -25.866 1.00 11.73 185 1.B 1349 ? 1 +ATOM N N LEU 1.B 1 186 . 17.342 -21.685 -28.119 1.00 20.22 186 1.B 1350 ? 1 +ATOM C CA LEU 1.B 1 186 . 16.480 -22.273 -29.137 1.00 22.18 186 1.B 1351 ? 1 +ATOM C C LEU 1.B 1 186 . 17.117 -23.462 -29.850 1.00 23.61 186 1.B 1352 ? 1 +ATOM O O LEU 1.B 1 186 . 16.549 -23.896 -30.851 1.00 23.62 186 1.B 1353 ? 1 +ATOM C CB LEU 1.B 1 186 . 16.159 -21.199 -30.194 1.00 20.67 186 1.B 1354 ? 1 +ATOM C CG LEU 1.B 1 186 . 15.400 -19.949 -29.729 1.00 16.82 186 1.B 1355 ? 1 +ATOM C CD1 LEU 1.B 1 186 . 15.378 -18.908 -30.828 1.00 14.93 186 1.B 1356 ? 1 +ATOM C CD2 LEU 1.B 1 186 . 13.995 -20.332 -29.292 1.00 17.76 186 1.B 1357 ? 1 +ATOM N N ALA 1.B 1 187 . 18.256 -23.959 -29.391 1.00 22.87 187 1.B 1358 ? 1 +ATOM C CA ALA 1.B 1 187 . 19.071 -24.888 -30.171 1.00 24.92 187 1.B 1359 ? 1 +ATOM C C ALA 1.B 1 187 . 18.265 -26.079 -30.676 1.00 23.15 187 1.B 1360 ? 1 +ATOM O O ALA 1.B 1 187 . 17.526 -26.704 -29.918 1.00 22.49 187 1.B 1361 ? 1 +ATOM C CB ALA 1.B 1 187 . 20.319 -25.315 -29.413 1.00 20.19 187 1.B 1362 ? 1 +ATOM N N ASP 1.B 1 188 . 18.305 -26.327 -31.978 1.00 24.66 188 1.B 1363 ? 1 +ATOM C CA ASP 1.B 1 188 . 17.440 -27.324 -32.613 1.00 20.83 188 1.B 1364 ? 1 +ATOM C C ASP 1.B 1 188 . 18.020 -27.673 -33.984 1.00 20.59 188 1.B 1365 ? 1 +ATOM O O ASP 1.B 1 188 . 18.682 -28.700 -34.154 1.00 23.89 188 1.B 1366 ? 1 +ATOM C CB ASP 1.B 1 188 . 16.019 -26.768 -32.728 1.00 20.12 188 1.B 1367 ? 1 +ATOM C CG ASP 1.B 1 188 . 15.105 -27.582 -33.622 1.00 27.77 188 1.B 1368 ? 1 +ATOM O OD1 ASP 1.B 1 188 . 15.286 -28.819 -33.679 1.00 31.51 188 1.B 1369 ? 1 +ATOM O OD2 ASP 1.B 1 188 . 14.236 -26.992 -34.299 1.00 29.95 188 1.B 1370 ? 1 +ATOM N N LYS 1.B 1 189 . 17.815 -26.805 -34.969 1.00 19.65 189 1.B 1371 ? 1 +ATOM C CA LYS 1.B 1 189 . 18.351 -27.100 -36.294 1.00 20.11 189 1.B 1372 ? 1 +ATOM C C LYS 1.B 1 189 . 19.848 -26.813 -36.337 1.00 19.06 189 1.B 1373 ? 1 +ATOM O O LYS 1.B 1 189 . 20.557 -27.422 -37.139 1.00 23.30 189 1.B 1374 ? 1 +ATOM C CB LYS 1.B 1 189 . 17.628 -26.290 -37.369 1.00 23.51 189 1.B 1375 ? 1 +ATOM C CG LYS 1.B 1 189 . 16.112 -26.219 -37.169 1.00 27.76 189 1.B 1376 ? 1 +ATOM C CD LYS 1.B 1 189 . 15.475 -25.312 -38.210 0.00 27.76 189 1.B 1377 ? 1 +ATOM C CE LYS 1.B 1 189 . 13.979 -25.558 -38.316 0.00 27.76 189 1.B 1378 ? 1 +ATOM N NZ LYS 1.B 1 189 . 13.328 -24.618 -39.270 0.00 27.76 189 1.B 1379 ? 1 +ATOM N N TYR 1.B 1 190 . 20.286 -25.829 -35.558 1.00 19.60 190 1.B 1380 ? 1 +ATOM C CA TYR 1.B 1 190 . 21.695 -25.475 -35.526 1.00 16.95 190 1.B 1381 ? 1 +ATOM C C TYR 1.B 1 190 . 22.277 -25.711 -34.140 1.00 18.79 190 1.B 1382 ? 1 +ATOM O O TYR 1.B 1 190 . 21.605 -25.851 -33.133 1.00 19.99 190 1.B 1383 ? 1 +ATOM C CB TYR 1.B 1 190 . 21.939 -24.004 -35.885 1.00 16.49 190 1.B 1384 ? 1 +ATOM C CG TYR 1.B 1 190 . 21.456 -23.648 -37.269 1.00 18.74 190 1.B 1385 ? 1 +ATOM C CD1 TYR 1.B 1 190 . 22.300 -23.829 -38.354 1.00 23.10 190 1.B 1386 ? 1 +ATOM C CD2 TYR 1.B 1 190 . 20.170 -23.173 -37.494 1.00 18.13 190 1.B 1387 ? 1 +ATOM C CE1 TYR 1.B 1 190 . 21.924 -23.531 -39.644 1.00 24.03 190 1.B 1388 ? 1 +ATOM C CE2 TYR 1.B 1 190 . 19.770 -22.870 -38.789 1.00 21.60 190 1.B 1389 ? 1 +ATOM C CZ TYR 1.B 1 190 . 20.646 -23.045 -39.844 1.00 26.25 190 1.B 1390 ? 1 +ATOM O OH TYR 1.B 1 190 . 20.263 -22.762 -41.132 1.00 31.42 190 1.B 1391 ? 1 +ATOM N N GLU 1.B 1 191 . 23.616 -25.661 -34.107 1.00 17.01 191 1.B 1392 ? 1 +ATOM C CA GLU 1.B 1 191 . 24.277 -25.678 -32.809 0.45 17.31 191 1.B 1393 ? 1 +ATOM C C GLU 1.B 1 191 . 23.984 -24.333 -32.143 1.00 17.44 191 1.B 1394 ? 1 +ATOM O O GLU 1.B 1 191 . 23.612 -23.379 -32.844 1.00 17.93 191 1.B 1395 ? 1 +ATOM C CB GLU 1.B 1 191 . 25.792 -25.826 -33.011 0.45 19.42 191 1.B 1396 ? 1 +ATOM C CG GLU 1.B 1 191 . 26.199 -27.184 -33.564 0.45 20.68 191 1.B 1397 ? 1 +ATOM C CD GLU 1.B 1 191 . 27.678 -27.457 -33.370 0.45 22.89 191 1.B 1398 ? 1 +ATOM O OE1 GLU 1.B 1 191 . 28.488 -26.746 -33.999 0.45 25.69 191 1.B 1399 ? 1 +ATOM O OE2 GLU 1.B 1 191 . 28.021 -28.374 -32.593 0.45 36.11 191 1.B 1400 ? 1 +ATOM N N PRO 1.B 1 192 . 24.233 -24.217 -30.851 1.00 20.97 192 1.B 1401 ? 1 +ATOM C CA PRO 1.B 1 192 . 24.181 -22.876 -30.214 1.00 19.82 192 1.B 1402 ? 1 +ATOM C C PRO 1.B 1 192 . 25.116 -21.917 -30.947 1.00 21.68 192 1.B 1403 ? 1 +ATOM O O PRO 1.B 1 192 . 26.119 -22.336 -31.547 1.00 19.56 192 1.B 1404 ? 1 +ATOM C CB PRO 1.B 1 192 . 24.816 -23.122 -28.837 1.00 18.75 192 1.B 1405 ? 1 +ATOM C CG PRO 1.B 1 192 . 24.547 -24.568 -28.566 1.00 19.62 192 1.B 1406 ? 1 +ATOM C CD PRO 1.B 1 192 . 24.586 -25.271 -29.893 1.00 24.85 192 1.B 1407 ? 1 +ATOM N N SER 1.B 1 193 . 24.822 -20.622 -30.830 1.00 23.08 193 1.B 1408 ? 1 +ATOM C CA SER 1.B 1 193 . 25.666 -19.560 -31.346 1.00 19.91 193 1.B 1409 ? 1 +ATOM C C SER 1.B 1 193 . 26.645 -19.144 -30.244 1.00 20.73 193 1.B 1410 ? 1 +ATOM O O SER 1.B 1 193 . 26.207 -18.678 -29.189 1.00 21.50 193 1.B 1411 ? 1 +ATOM C CB SER 1.B 1 193 . 24.803 -18.357 -31.728 1.00 20.27 193 1.B 1412 ? 1 +ATOM O OG SER 1.B 1 193 . 25.575 -17.383 -32.401 1.00 17.22 193 1.B 1413 ? 1 +ATOM N N ASP 1.B 1 194 . 27.950 -19.340 -30.449 1.00 17.59 194 1.B 1414 ? 1 +ATOM C CA ASP 1.B 1 194 . 28.889 -18.998 -29.366 1.00 21.59 194 1.B 1415 ? 1 +ATOM C C ASP 1.B 1 194 . 29.308 -17.554 -29.583 1.00 20.55 194 1.B 1416 ? 1 +ATOM O O ASP 1.B 1 194 . 30.264 -17.194 -30.289 1.00 19.09 194 1.B 1417 ? 1 +ATOM C CB ASP 1.B 1 194 . 30.069 -19.974 -29.407 1.00 27.10 194 1.B 1418 ? 1 +ATOM C CG ASP 1.B 1 194 . 31.053 -19.843 -28.262 1.00 38.19 194 1.B 1419 ? 1 +ATOM O OD1 ASP 1.B 1 194 . 30.663 -19.553 -27.112 1.00 38.41 194 1.B 1420 ? 1 +ATOM O OD2 ASP 1.B 1 194 . 32.273 -20.055 -28.500 1.00 51.77 194 1.B 1421 ? 1 +ATOM N N PHE 1.B 1 195 . 28.476 -16.657 -29.035 1.00 17.88 195 1.B 1422 ? 1 +ATOM C CA PHE 1.B 1 195 . 28.641 -15.232 -29.267 1.00 18.37 195 1.B 1423 ? 1 +ATOM C C PHE 1.B 1 195 . 29.872 -14.675 -28.537 1.00 17.75 195 1.B 1424 ? 1 +ATOM O O PHE 1.B 1 195 . 30.046 -14.917 -27.341 1.00 18.73 195 1.B 1425 ? 1 +ATOM C CB PHE 1.B 1 195 . 27.365 -14.527 -28.812 1.00 17.72 195 1.B 1426 ? 1 +ATOM C CG PHE 1.B 1 195 . 27.276 -13.031 -28.964 1.00 18.73 195 1.B 1427 ? 1 +ATOM C CD1 PHE 1.B 1 195 . 27.579 -12.322 -30.116 1.00 15.05 195 1.B 1428 ? 1 +ATOM C CD2 PHE 1.B 1 195 . 26.826 -12.328 -27.843 1.00 19.03 195 1.B 1429 ? 1 +ATOM C CE1 PHE 1.B 1 195 . 27.428 -10.951 -30.146 1.00 16.97 195 1.B 1430 ? 1 +ATOM C CE2 PHE 1.B 1 195 . 26.712 -10.960 -27.862 1.00 15.27 195 1.B 1431 ? 1 +ATOM C CZ PHE 1.B 1 195 . 27.045 -10.246 -29.003 1.00 18.04 195 1.B 1432 ? 1 +ATOM N N THR 1.B 1 196 . 30.677 -13.953 -29.297 1.00 18.77 196 1.B 1433 ? 1 +ATOM C CA THR 1.B 1 196 . 31.889 -13.293 -28.799 1.00 18.11 196 1.B 1434 ? 1 +ATOM C C THR 1.B 1 196 . 31.498 -11.993 -28.080 1.00 17.44 196 1.B 1435 ? 1 +ATOM O O THR 1.B 1 196 . 31.761 -10.896 -28.555 1.00 18.55 196 1.B 1436 ? 1 +ATOM C CB THR 1.B 1 196 . 32.841 -13.035 -29.974 1.00 17.52 196 1.B 1437 ? 1 +ATOM O OG1 THR 1.B 1 196 . 32.192 -12.344 -31.044 1.00 16.58 196 1.B 1438 ? 1 +ATOM C CG2 THR 1.B 1 196 . 33.249 -14.391 -30.579 1.00 18.63 196 1.B 1439 ? 1 +ATOM N N HIS 1.B 1 197 . 30.809 -12.150 -26.952 1.00 18.51 197 1.B 1440 ? 1 +ATOM C CA HIS 1.B 1 197 . 30.230 -10.999 -26.225 1.00 18.02 197 1.B 1441 ? 1 +ATOM C C HIS 1.B 1 197 . 31.251 -9.915 -25.947 1.00 20.24 197 1.B 1442 ? 1 +ATOM O O HIS 1.B 1 197 . 31.075 -8.746 -26.287 1.00 18.64 197 1.B 1443 ? 1 +ATOM C CB HIS 1.B 1 197 . 29.599 -11.578 -24.954 1.00 15.06 197 1.B 1444 ? 1 +ATOM C CG HIS 1.B 1 197 . 28.668 -10.695 -24.188 1.00 17.56 197 1.B 1445 ? 1 +ATOM N ND1 HIS 1.B 1 197 . 29.115 -9.647 -23.408 1.00 21.49 197 1.B 1446 ? 1 +ATOM C CD2 HIS 1.B 1 197 . 27.329 -10.701 -24.038 1.00 15.14 197 1.B 1447 ? 1 +ATOM C CE1 HIS 1.B 1 197 . 28.081 -9.013 -22.870 1.00 17.07 197 1.B 1448 ? 1 +ATOM N NE2 HIS 1.B 1 197 . 26.991 -9.654 -23.208 1.00 12.69 197 1.B 1449 ? 1 +ATOM N N ARG 1.B 1 198 . 32.361 -10.263 -25.290 1.00 18.85 198 1.B 1450 ? 1 +ATOM C CA ARG 1.B 1 198 . 33.380 -9.278 -24.909 1.00 20.24 198 1.B 1451 ? 1 +ATOM C C ARG 1.B 1 198 . 34.089 -8.667 -26.086 1.00 18.58 198 1.B 1452 ? 1 +ATOM O O ARG 1.B 1 198 . 34.301 -7.464 -26.206 1.00 18.92 198 1.B 1453 ? 1 +ATOM C CB ARG 1.B 1 198 . 34.393 -9.915 -23.945 1.00 21.49 198 1.B 1454 ? 1 +ATOM C CG ARG 1.B 1 198 . 35.244 -8.856 -23.239 1.00 23.74 198 1.B 1455 ? 1 +ATOM C CD ARG 1.B 1 198 . 36.144 -9.493 -22.191 1.00 18.00 198 1.B 1456 ? 1 +ATOM N NE ARG 1.B 1 198 . 35.376 -9.959 -21.043 1.00 22.31 198 1.B 1457 ? 1 +ATOM C CZ ARG 1.B 1 198 . 35.780 -10.876 -20.187 1.00 24.88 198 1.B 1458 ? 1 +ATOM N NH1 ARG 1.B 1 198 . 36.967 -11.450 -20.382 1.00 23.13 198 1.B 1459 ? 1 +ATOM N NH2 ARG 1.B 1 198 . 35.010 -11.225 -19.167 1.00 20.77 198 1.B 1460 ? 1 +ATOM N N ARG 1.B 1 199 . 34.418 -9.496 -27.082 1.00 22.68 199 1.B 1461 ? 1 +ATOM C CA ARG 1.B 1 199 . 35.029 -8.936 -28.282 1.00 23.47 199 1.B 1462 ? 1 +ATOM C C ARG 1.B 1 199 . 34.127 -7.935 -28.978 1.00 21.00 199 1.B 1463 ? 1 +ATOM O O ARG 1.B 1 199 . 34.584 -6.878 -29.408 1.00 18.53 199 1.B 1464 ? 1 +ATOM C CB ARG 1.B 1 199 . 35.385 -10.083 -29.239 1.00 26.36 199 1.B 1465 ? 1 +ATOM C CG ARG 1.B 1 199 . 36.048 -9.590 -30.514 1.00 35.48 199 1.B 1466 ? 1 +ATOM C CD ARG 1.B 1 199 . 36.773 -10.731 -31.219 1.00 42.10 199 1.B 1467 ? 1 +ATOM N NE ARG 1.B 1 199 . 35.853 -11.761 -31.688 1.00 46.54 199 1.B 1468 ? 1 +ATOM C CZ ARG 1.B 1 199 . 36.225 -12.908 -32.239 0.00 46.54 199 1.B 1469 ? 1 +ATOM N NH1 ARG 1.B 1 199 . 37.513 -13.185 -32.396 0.00 46.54 199 1.B 1470 ? 1 +ATOM N NH2 ARG 1.B 1 199 . 35.312 -13.785 -32.635 0.00 46.54 199 1.B 1471 ? 1 +ATOM N N HIS 1.B 1 200 . 32.831 -8.238 -29.085 1.00 16.35 200 1.B 1472 ? 1 +ATOM C CA HIS 1.B 1 200 . 31.872 -7.305 -29.668 1.00 15.71 200 1.B 1473 ? 1 +ATOM C C HIS 1.B 1 200 . 31.855 -5.960 -28.933 1.00 17.70 200 1.B 1474 ? 1 +ATOM O O HIS 1.B 1 200 . 32.029 -4.882 -29.517 1.00 19.12 200 1.B 1475 ? 1 +ATOM C CB HIS 1.B 1 200 . 30.466 -7.951 -29.621 1.00 14.82 200 1.B 1476 ? 1 +ATOM C CG HIS 1.B 1 200 . 30.089 -8.689 -30.884 1.00 15.66 200 1.B 1477 ? 1 +ATOM N ND1 HIS 1.B 1 200 . 30.553 -9.937 -31.241 1.00 17.92 200 1.B 1478 ? 1 +ATOM C CD2 HIS 1.B 1 200 . 29.296 -8.310 -31.906 1.00 19.00 200 1.B 1479 ? 1 +ATOM C CE1 HIS 1.B 1 200 . 30.043 -10.294 -32.422 1.00 16.21 200 1.B 1480 ? 1 +ATOM N NE2 HIS 1.B 1 200 . 29.273 -9.317 -32.864 1.00 17.11 200 1.B 1481 ? 1 +ATOM N N LEU 1.B 1 201 . 31.624 -5.997 -27.622 1.00 16.77 201 1.B 1482 ? 1 +ATOM C CA LEU 1.B 1 201 . 31.473 -4.768 -26.835 1.00 18.29 201 1.B 1483 ? 1 +ATOM C C LEU 1.B 1 201 . 32.760 -3.942 -26.907 1.00 18.13 201 1.B 1484 ? 1 +ATOM O O LEU 1.B 1 201 . 32.785 -2.739 -27.127 1.00 13.76 201 1.B 1485 ? 1 +ATOM C CB LEU 1.B 1 201 . 31.203 -5.136 -25.365 1.00 18.31 201 1.B 1486 ? 1 +ATOM C CG LEU 1.B 1 201 . 30.861 -3.947 -24.448 1.00 16.83 201 1.B 1487 ? 1 +ATOM C CD1 LEU 1.B 1 201 . 29.817 -3.051 -25.098 1.00 12.81 201 1.B 1488 ? 1 +ATOM C CD2 LEU 1.B 1 201 . 30.348 -4.450 -23.100 1.00 16.51 201 1.B 1489 ? 1 +ATOM N N THR 1.B 1 202 . 33.850 -4.702 -26.739 1.00 20.60 202 1.B 1490 ? 1 +ATOM C CA THR 1.B 1 202 . 35.161 -4.036 -26.686 1.00 19.64 202 1.B 1491 ? 1 +ATOM C C THR 1.B 1 202 . 35.408 -3.294 -27.987 1.00 20.92 202 1.B 1492 ? 1 +ATOM O O THR 1.B 1 202 . 35.833 -2.138 -27.966 1.00 23.01 202 1.B 1493 ? 1 +ATOM C CB THR 1.B 1 202 . 36.231 -5.115 -26.426 1.00 20.14 202 1.B 1494 ? 1 +ATOM O OG1 THR 1.B 1 202 . 35.919 -5.740 -25.160 1.00 20.26 202 1.B 1495 ? 1 +ATOM C CG2 THR 1.B 1 202 . 37.585 -4.421 -26.287 1.00 26.88 202 1.B 1496 ? 1 +ATOM N N SER 1.B 1 203 . 35.119 -3.943 -29.114 1.00 20.08 203 1.B 1497 ? 1 +ATOM C CA SER 1.B 1 203 . 35.286 -3.367 -30.436 1.00 20.36 203 1.B 1498 ? 1 +ATOM C C SER 1.B 1 203 . 34.398 -2.152 -30.667 1.00 21.59 203 1.B 1499 ? 1 +ATOM O O SER 1.B 1 203 . 34.821 -1.159 -31.255 1.00 22.35 203 1.B 1500 ? 1 +ATOM C CB SER 1.B 1 203 . 34.982 -4.413 -31.528 1.00 21.46 203 1.B 1501 ? 1 +ATOM O OG SER 1.B 1 203 . 35.007 -3.763 -32.795 1.00 30.73 203 1.B 1502 ? 1 +ATOM N N LEU 1.B 1 204 . 33.131 -2.266 -30.279 1.00 24.58 204 1.B 1503 ? 1 +ATOM C CA LEU 1.B 1 204 . 32.198 -1.164 -30.449 1.00 19.68 204 1.B 1504 ? 1 +ATOM C C LEU 1.B 1 204 . 32.634 0.044 -29.636 1.00 18.12 204 1.B 1505 ? 1 +ATOM O O LEU 1.B 1 204 . 32.545 1.193 -30.074 1.00 22.96 204 1.B 1506 ? 1 +ATOM C CB LEU 1.B 1 204 . 30.790 -1.634 -30.036 1.00 14.83 204 1.B 1507 ? 1 +ATOM C CG LEU 1.B 1 204 . 30.169 -2.661 -30.990 1.00 16.12 204 1.B 1508 ? 1 +ATOM C CD1 LEU 1.B 1 204 . 29.005 -3.377 -30.306 1.00 18.41 204 1.B 1509 ? 1 +ATOM C CD2 LEU 1.B 1 204 . 29.716 -1.930 -32.248 1.00 14.24 204 1.B 1510 ? 1 +ATOM N N MET 1.B 1 205 . 33.088 -0.198 -28.420 1.00 19.48 205 1.B 1511 ? 1 +ATOM C CA MET 1.B 1 205 . 33.551 0.833 -27.502 1.00 18.45 205 1.B 1512 ? 1 +ATOM C C MET 1.B 1 205 . 34.851 1.470 -27.985 1.00 19.88 205 1.B 1513 ? 1 +ATOM O O MET 1.B 1 205 . 34.988 2.700 -27.952 1.00 20.90 205 1.B 1514 ? 1 +ATOM C CB MET 1.B 1 205 . 33.750 0.252 -26.091 1.00 20.31 205 1.B 1515 ? 1 +ATOM C CG MET 1.B 1 205 . 32.433 0.050 -25.332 1.00 15.39 205 1.B 1516 ? 1 +ATOM S SD MET 1.B 1 205 . 32.697 -0.749 -23.732 1.00 21.18 205 1.B 1517 ? 1 +ATOM C CE MET 1.B 1 205 . 33.745 0.451 -22.913 1.00 20.62 205 1.B 1518 ? 1 +ATOM N N GLU 1.B 1 206 . 35.772 0.653 -28.504 1.00 21.43 206 1.B 1519 ? 1 +ATOM C CA GLU 1.B 1 206 . 37.051 1.190 -28.988 0.63 24.06 206 1.B 1520 ? 1 +ATOM C C GLU 1.B 1 206 . 36.844 2.314 -29.999 1.00 25.86 206 1.B 1521 ? 1 +ATOM O O GLU 1.B 1 206 . 37.524 3.350 -29.969 1.00 26.46 206 1.B 1522 ? 1 +ATOM C CB GLU 1.B 1 206 . 37.839 0.047 -29.629 0.63 25.46 206 1.B 1523 ? 1 +ATOM C CG GLU 1.B 1 206 . 39.162 0.433 -30.266 0.63 26.22 206 1.B 1524 ? 1 +ATOM C CD GLU 1.B 1 206 . 40.181 0.937 -29.270 0.63 27.98 206 1.B 1525 ? 1 +ATOM O OE1 GLU 1.B 1 206 . 40.109 0.560 -28.084 0.63 29.00 206 1.B 1526 ? 1 +ATOM O OE2 GLU 1.B 1 206 . 41.051 1.731 -29.689 0.63 36.35 206 1.B 1527 ? 1 +ATOM N N SER 1.B 1 207 . 35.900 2.098 -30.910 1.00 25.36 207 1.B 1528 ? 1 +ATOM C CA SER 1.B 1 207 . 35.692 3.012 -32.014 1.00 27.47 207 1.B 1529 ? 1 +ATOM C C SER 1.B 1 207 . 35.039 4.328 -31.619 1.00 26.91 207 1.B 1530 ? 1 +ATOM O O SER 1.B 1 207 . 34.977 5.224 -32.467 1.00 21.78 207 1.B 1531 ? 1 +ATOM C CB SER 1.B 1 207 . 34.919 2.349 -33.152 1.00 35.89 207 1.B 1532 ? 1 +ATOM O OG SER 1.B 1 207 . 35.487 1.093 -33.521 1.00 43.93 207 1.B 1533 ? 1 +ATOM N N ILE 1.B 1 208 . 34.588 4.489 -30.385 1.00 20.95 208 1.B 1534 ? 1 +ATOM C CA ILE 1.B 1 208 . 33.916 5.723 -29.983 1.00 20.91 208 1.B 1535 ? 1 +ATOM C C ILE 1.B 1 208 . 34.543 6.286 -28.725 1.00 23.03 208 1.B 1536 ? 1 +ATOM O O ILE 1.B 1 208 . 34.024 7.189 -28.065 1.00 22.80 208 1.B 1537 ? 1 +ATOM C CB ILE 1.B 1 208 . 32.422 5.462 -29.701 1.00 15.67 208 1.B 1538 ? 1 +ATOM C CG1 ILE 1.B 1 208 . 32.184 4.419 -28.603 1.00 18.90 208 1.B 1539 ? 1 +ATOM C CG2 ILE 1.B 1 208 . 31.717 5.061 -30.988 1.00 19.84 208 1.B 1540 ? 1 +ATOM C CD1 ILE 1.B 1 208 . 30.728 4.432 -28.131 1.00 21.59 208 1.B 1541 ? 1 +ATOM N N LYS 1.B 1 209 . 35.687 5.706 -28.360 1.00 27.86 209 1.B 1542 ? 1 +ATOM C CA LYS 1.B 1 209 . 36.277 6.023 -27.067 1.00 29.02 209 1.B 1543 ? 1 +ATOM C C LYS 1.B 1 209 . 36.615 7.495 -26.912 1.00 27.35 209 1.B 1544 ? 1 +ATOM O O LYS 1.B 1 209 . 36.737 7.990 -25.788 1.00 36.25 209 1.B 1545 ? 1 +ATOM C CB LYS 1.B 1 209 . 37.543 5.186 -26.842 1.00 30.01 209 1.B 1546 ? 1 +ATOM C CG LYS 1.B 1 209 . 38.675 5.527 -27.803 1.00 33.56 209 1.B 1547 ? 1 +ATOM C CD LYS 1.B 1 209 . 39.807 4.522 -27.593 1.00 42.11 209 1.B 1548 ? 1 +ATOM C CE LYS 1.B 1 209 . 41.167 5.094 -27.957 1.00 48.16 209 1.B 1549 ? 1 +ATOM N NZ LYS 1.B 1 209 . 42.166 4.009 -28.183 1.00 56.62 209 1.B 1550 ? 1 +ATOM N N ASP 1.B 1 210 . 36.786 8.229 -28.012 1.00 26.16 210 1.B 1551 ? 1 +ATOM C CA ASP 1.B 1 210 . 37.141 9.638 -27.783 1.00 30.83 210 1.B 1552 ? 1 +ATOM C C ASP 1.B 1 210 . 36.060 10.589 -28.266 1.00 28.51 210 1.B 1553 ? 1 +ATOM O O ASP 1.B 1 210 . 36.256 11.802 -28.370 1.00 26.99 210 1.B 1554 ? 1 +ATOM C CB ASP 1.B 1 210 . 38.470 9.942 -28.511 1.00 32.42 210 1.B 1555 ? 1 +ATOM C CG ASP 1.B 1 210 . 39.648 9.361 -27.743 1.00 32.28 210 1.B 1556 ? 1 +ATOM O OD1 ASP 1.B 1 210 . 39.661 9.475 -26.503 1.00 35.46 210 1.B 1557 ? 1 +ATOM O OD2 ASP 1.B 1 210 . 40.526 8.740 -28.372 1.00 36.16 210 1.B 1558 ? 1 +ATOM N N ASP 1.B 1 211 . 34.886 10.068 -28.604 1.00 26.87 211 1.B 1559 ? 1 +ATOM C CA ASP 1.B 1 211 . 33.857 10.900 -29.212 1.00 23.21 211 1.B 1560 ? 1 +ATOM C C ASP 1.B 1 211 . 33.100 11.696 -28.157 1.00 22.75 211 1.B 1561 ? 1 +ATOM O O ASP 1.B 1 211 . 32.482 11.126 -27.260 1.00 21.87 211 1.B 1562 ? 1 +ATOM C CB ASP 1.B 1 211 . 32.857 10.015 -29.992 1.00 21.74 211 1.B 1563 ? 1 +ATOM C CG ASP 1.B 1 211 . 31.908 10.886 -30.772 1.00 19.17 211 1.B 1564 ? 1 +ATOM O OD1 ASP 1.B 1 211 . 30.916 11.398 -30.220 1.00 21.98 211 1.B 1565 ? 1 +ATOM O OD2 ASP 1.B 1 211 . 32.176 11.075 -31.976 1.00 26.49 211 1.B 1566 ? 1 +ATOM N N LYS 1.B 1 212 . 33.172 13.019 -28.244 1.00 21.36 212 1.B 1567 ? 1 +ATOM C CA LYS 1.B 1 212 . 32.607 13.822 -27.163 1.00 18.03 212 1.B 1568 ? 1 +ATOM C C LYS 1.B 1 212 . 31.080 13.767 -27.148 1.00 16.37 212 1.B 1569 ? 1 +ATOM O O LYS 1.B 1 212 . 30.514 13.939 -26.068 1.00 19.93 212 1.B 1570 ? 1 +ATOM C CB LYS 1.B 1 212 . 33.097 15.265 -27.301 1.00 19.68 212 1.B 1571 ? 1 +ATOM C CG LYS 1.B 1 212 . 34.555 15.447 -26.859 1.00 19.40 212 1.B 1572 ? 1 +ATOM C CD LYS 1.B 1 212 . 34.970 16.904 -26.960 1.00 23.94 212 1.B 1573 ? 1 +ATOM C CE LYS 1.B 1 212 . 36.420 17.137 -26.561 1.00 23.62 212 1.B 1574 ? 1 +ATOM N NZ LYS 1.B 1 212 . 37.358 16.468 -27.499 1.00 30.09 212 1.B 1575 ? 1 +ATOM N N LEU 1.B 1 213 . 30.448 13.584 -28.306 1.00 16.24 213 1.B 1576 ? 1 +ATOM C CA LEU 1.B 1 213 . 28.972 13.576 -28.310 1.00 17.15 213 1.B 1577 ? 1 +ATOM C C LEU 1.B 1 213 . 28.489 12.272 -27.706 1.00 19.23 213 1.B 1578 ? 1 +ATOM O O LEU 1.B 1 213 . 27.677 12.251 -26.790 1.00 15.70 213 1.B 1579 ? 1 +ATOM C CB LEU 1.B 1 213 . 28.459 13.782 -29.731 1.00 18.39 213 1.B 1580 ? 1 +ATOM C CG LEU 1.B 1 213 . 26.961 13.665 -29.961 1.00 14.44 213 1.B 1581 ? 1 +ATOM C CD1 LEU 1.B 1 213 . 26.208 14.721 -29.176 1.00 17.98 213 1.B 1582 ? 1 +ATOM C CD2 LEU 1.B 1 213 . 26.650 13.695 -31.453 1.00 14.21 213 1.B 1583 ? 1 +ATOM N N ALA 1.B 1 214 . 29.058 11.158 -28.181 1.00 18.02 214 1.B 1584 ? 1 +ATOM C CA ALA 1.B 1 214 . 28.721 9.881 -27.552 1.00 18.83 214 1.B 1585 ? 1 +ATOM C C ALA 1.B 1 214 . 29.068 9.929 -26.071 1.00 19.44 214 1.B 1586 ? 1 +ATOM O O ALA 1.B 1 214 . 28.330 9.418 -25.210 1.00 18.32 214 1.B 1587 ? 1 +ATOM C CB ALA 1.B 1 214 . 29.439 8.759 -28.279 1.00 15.09 214 1.B 1588 ? 1 +ATOM N N GLN 1.B 1 215 . 30.215 10.518 -25.716 1.00 16.19 215 1.B 1589 ? 1 +ATOM C CA GLN 1.B 1 215 . 30.525 10.508 -24.282 1.00 19.86 215 1.B 1590 ? 1 +ATOM C C GLN 1.B 1 215 . 29.491 11.250 -23.448 1.00 18.58 215 1.B 1591 ? 1 +ATOM O O GLN 1.B 1 215 . 29.207 10.853 -22.314 1.00 18.81 215 1.B 1592 ? 1 +ATOM C CB GLN 1.B 1 215 . 31.912 11.101 -24.011 1.00 22.59 215 1.B 1593 ? 1 +ATOM C CG GLN 1.B 1 215 . 33.046 10.082 -24.200 1.00 22.35 215 1.B 1594 ? 1 +ATOM C CD GLN 1.B 1 215 . 34.374 10.821 -24.249 1.00 27.42 215 1.B 1595 ? 1 +ATOM O OE1 GLN 1.B 1 215 . 34.398 12.045 -24.395 1.00 31.05 215 1.B 1596 ? 1 +ATOM N NE2 GLN 1.B 1 215 . 35.464 10.072 -24.242 1.00 42.64 215 1.B 1597 ? 1 +ATOM N N ALA 1.B 1 216 . 28.916 12.330 -23.964 1.00 16.39 216 1.B 1598 ? 1 +ATOM C CA ALA 1.B 1 216 . 27.975 13.104 -23.157 1.00 14.55 216 1.B 1599 ? 1 +ATOM C C ALA 1.B 1 216 . 26.666 12.351 -22.953 1.00 15.98 216 1.B 1600 ? 1 +ATOM O O ALA 1.B 1 216 . 26.116 12.411 -21.858 1.00 16.43 216 1.B 1601 ? 1 +ATOM C CB ALA 1.B 1 216 . 27.624 14.398 -23.902 1.00 12.89 216 1.B 1602 ? 1 +ATOM N N PHE 1.B 1 217 . 26.184 11.729 -24.019 1.00 16.17 217 1.B 1603 ? 1 +ATOM C CA PHE 1.B 1 217 . 24.879 11.093 -23.986 1.00 14.79 217 1.B 1604 ? 1 +ATOM C C PHE 1.B 1 217 . 24.911 9.668 -23.442 1.00 17.10 217 1.B 1605 ? 1 +ATOM O O PHE 1.B 1 217 . 23.906 9.203 -22.878 1.00 19.16 217 1.B 1606 ? 1 +ATOM C CB PHE 1.B 1 217 . 24.188 11.184 -25.355 1.00 17.60 217 1.B 1607 ? 1 +ATOM C CG PHE 1.B 1 217 . 23.728 12.637 -25.553 1.00 18.01 217 1.B 1608 ? 1 +ATOM C CD1 PHE 1.B 1 217 . 22.492 13.032 -25.084 1.00 11.68 217 1.B 1609 ? 1 +ATOM C CD2 PHE 1.B 1 217 . 24.534 13.580 -26.183 1.00 17.11 217 1.B 1610 ? 1 +ATOM C CE1 PHE 1.B 1 217 . 22.035 14.322 -25.281 1.00 16.44 217 1.B 1611 ? 1 +ATOM C CE2 PHE 1.B 1 217 . 24.086 14.881 -26.360 1.00 16.45 217 1.B 1612 ? 1 +ATOM C CZ PHE 1.B 1 217 . 22.809 15.243 -25.974 1.00 14.52 217 1.B 1613 ? 1 +ATOM N N HIS 1.B 1 218 . 26.041 8.998 -23.536 1.00 13.18 218 1.B 1614 ? 1 +ATOM C CA HIS 1.B 1 218 . 26.174 7.639 -22.944 1.00 13.52 218 1.B 1615 ? 1 +ATOM C C HIS 1.B 1 218 . 26.519 7.871 -21.471 1.00 17.98 218 1.B 1616 ? 1 +ATOM O O HIS 1.B 1 218 . 27.685 7.816 -21.055 1.00 17.49 218 1.B 1617 ? 1 +ATOM C CB HIS 1.B 1 218 . 27.328 6.969 -23.688 1.00 15.54 218 1.B 1618 ? 1 +ATOM C CG HIS 1.B 1 218 . 27.067 6.678 -25.140 1.00 18.72 218 1.B 1619 ? 1 +ATOM N ND1 HIS 1.B 1 218 . 28.057 6.269 -26.004 1.00 18.47 218 1.B 1620 ? 1 +ATOM C CD2 HIS 1.B 1 218 . 25.930 6.696 -25.871 1.00 18.56 218 1.B 1621 ? 1 +ATOM C CE1 HIS 1.B 1 218 . 27.557 6.080 -27.213 1.00 17.66 218 1.B 1622 ? 1 +ATOM N NE2 HIS 1.B 1 218 . 26.249 6.331 -27.163 1.00 19.82 218 1.B 1623 ? 1 +ATOM N N ASP 1.B 1 219 . 25.524 8.291 -20.691 1.00 17.16 219 1.B 1624 ? 1 +ATOM C CA ASP 1.B 1 219 . 25.772 8.954 -19.430 1.00 13.77 219 1.B 1625 ? 1 +ATOM C C ASP 1.B 1 219 . 25.435 8.152 -18.176 1.00 17.47 219 1.B 1626 ? 1 +ATOM O O ASP 1.B 1 219 . 25.291 8.741 -17.095 1.00 15.29 219 1.B 1627 ? 1 +ATOM C CB ASP 1.B 1 219 . 24.993 10.270 -19.365 1.00 15.12 219 1.B 1628 ? 1 +ATOM C CG ASP 1.B 1 219 . 23.521 10.085 -19.627 1.00 16.12 219 1.B 1629 ? 1 +ATOM O OD1 ASP 1.B 1 219 . 22.977 8.976 -19.466 1.00 18.66 219 1.B 1630 ? 1 +ATOM O OD2 ASP 1.B 1 219 . 22.882 11.058 -20.102 1.00 31.63 219 1.B 1631 ? 1 +ATOM N N LYS 1.B 1 220 . 25.326 6.848 -18.269 1.00 16.34 220 1.B 1632 ? 1 +ATOM C CA LYS 1.B 1 220 . 25.309 5.926 -17.147 1.00 15.91 220 1.B 1633 ? 1 +ATOM C C LYS 1.B 1 220 . 26.372 4.852 -17.424 1.00 17.90 220 1.B 1634 ? 1 +ATOM O O LYS 1.B 1 220 . 26.566 4.491 -18.583 1.00 15.72 220 1.B 1635 ? 1 +ATOM C CB LYS 1.B 1 220 . 23.977 5.229 -16.939 1.00 15.42 220 1.B 1636 ? 1 +ATOM C CG LYS 1.B 1 220 . 22.751 6.116 -16.901 1.00 22.02 220 1.B 1637 ? 1 +ATOM C CD LYS 1.B 1 220 . 22.625 6.857 -15.582 1.00 28.92 220 1.B 1638 ? 1 +ATOM C CE LYS 1.B 1 220 . 21.290 7.577 -15.475 0.00 28.92 220 1.B 1639 ? 1 +ATOM N NZ LYS 1.B 1 220 . 21.375 8.777 -14.598 0.00 28.92 220 1.B 1640 ? 1 +ATOM N N PRO 1.B 1 221 . 27.120 4.429 -16.413 1.00 20.27 221 1.B 1641 ? 1 +ATOM C CA PRO 1.B 1 221 . 28.167 3.431 -16.609 1.00 19.89 221 1.B 1642 ? 1 +ATOM C C PRO 1.B 1 221 . 27.765 2.190 -17.386 1.00 17.35 221 1.B 1643 ? 1 +ATOM O O PRO 1.B 1 221 . 28.552 1.674 -18.199 1.00 16.61 221 1.B 1644 ? 1 +ATOM C CB PRO 1.B 1 221 . 28.503 3.055 -15.154 1.00 25.05 221 1.B 1645 ? 1 +ATOM C CG PRO 1.B 1 221 . 28.273 4.342 -14.409 1.00 22.62 221 1.B 1646 ? 1 +ATOM C CD PRO 1.B 1 221 . 26.986 4.857 -14.998 1.00 20.91 221 1.B 1647 ? 1 +ATOM N N GLU 1.B 1 222 . 26.560 1.657 -17.150 1.00 18.17 222 1.B 1648 ? 1 +ATOM C CA GLU 1.B 1 222 . 26.120 0.463 -17.864 1.00 18.50 222 1.B 1649 ? 1 +ATOM C C GLU 1.B 1 222 . 25.212 0.753 -19.042 1.00 20.73 222 1.B 1650 ? 1 +ATOM O O GLU 1.B 1 222 . 24.540 -0.138 -19.584 1.00 17.49 222 1.B 1651 ? 1 +ATOM C CB GLU 1.B 1 222 . 25.414 -0.479 -16.868 1.00 19.57 222 1.B 1652 ? 1 +ATOM C CG GLU 1.B 1 222 . 26.430 -0.931 -15.811 1.00 22.30 222 1.B 1653 ? 1 +ATOM C CD GLU 1.B 1 222 . 25.787 -1.422 -14.533 1.00 29.80 222 1.B 1654 ? 1 +ATOM O OE1 GLU 1.B 1 222 . 24.555 -1.290 -14.368 1.00 30.40 222 1.B 1655 ? 1 +ATOM O OE2 GLU 1.B 1 222 . 26.552 -1.968 -13.696 1.00 37.32 222 1.B 1656 ? 1 +ATOM N N ILE 1.B 1 223 . 25.208 2.006 -19.498 1.00 15.07 223 1.B 1657 ? 1 +ATOM C CA ILE 1.B 1 223 . 24.231 2.300 -20.569 1.00 14.69 223 1.B 1658 ? 1 +ATOM C C ILE 1.B 1 223 . 24.475 1.525 -21.835 1.00 15.12 223 1.B 1659 ? 1 +ATOM O O ILE 1.B 1 223 . 23.527 1.202 -22.568 1.00 17.56 223 1.B 1660 ? 1 +ATOM C CB ILE 1.B 1 223 . 24.185 3.818 -20.857 1.00 16.22 223 1.B 1661 ? 1 +ATOM C CG1 ILE 1.B 1 223 . 22.914 4.255 -21.604 1.00 17.78 223 1.B 1662 ? 1 +ATOM C CG2 ILE 1.B 1 223 . 25.434 4.297 -21.594 1.00 15.79 223 1.B 1663 ? 1 +ATOM C CD1 ILE 1.B 1 223 . 22.811 5.761 -21.737 1.00 22.02 223 1.B 1664 ? 1 +ATOM N N LEU 1.B 1 224 . 25.728 1.193 -22.168 1.00 13.45 224 1.B 1665 ? 1 +ATOM C CA LEU 1.B 1 224 . 25.948 0.562 -23.472 1.00 15.39 224 1.B 1666 ? 1 +ATOM C C LEU 1.B 1 224 . 25.402 -0.862 -23.457 1.00 16.82 224 1.B 1667 ? 1 +ATOM O O LEU 1.B 1 224 . 25.093 -1.462 -24.481 1.00 15.51 224 1.B 1668 ? 1 +ATOM C CB LEU 1.B 1 224 . 27.434 0.597 -23.817 1.00 15.90 224 1.B 1669 ? 1 +ATOM C CG LEU 1.B 1 224 . 28.003 2.021 -23.985 1.00 14.91 224 1.B 1670 ? 1 +ATOM C CD1 LEU 1.B 1 224 . 29.445 1.946 -24.489 1.00 18.16 224 1.B 1671 ? 1 +ATOM C CD2 LEU 1.B 1 224 . 27.155 2.780 -25.006 1.00 16.65 224 1.B 1672 ? 1 +ATOM N N CYS 1.B 1 225 . 25.296 -1.425 -22.256 1.00 16.01 225 1.B 1673 ? 1 +ATOM C CA CYS 1.B 1 225 . 24.698 -2.760 -22.172 1.00 12.61 225 1.B 1674 ? 1 +ATOM C C CYS 1.B 1 225 . 23.262 -2.745 -22.707 1.00 12.95 225 1.B 1675 ? 1 +ATOM O O CYS 1.B 1 225 . 22.807 -3.785 -23.189 1.00 16.67 225 1.B 1676 ? 1 +ATOM C CB CYS 1.B 1 225 . 24.637 -3.190 -20.693 1.00 13.26 225 1.B 1677 ? 1 +ATOM S SG CYS 1.B 1 225 . 26.233 -3.094 -19.848 1.00 15.64 225 1.B 1678 ? 1 +ATOM N N ALA 1.B 1 226 . 22.601 -1.598 -22.586 1.00 13.03 226 1.B 1679 ? 1 +ATOM C CA ALA 1.B 1 226 . 21.201 -1.450 -22.977 1.00 13.71 226 1.B 1680 ? 1 +ATOM C C ALA 1.B 1 226 . 21.010 -1.495 -24.480 1.00 13.81 226 1.B 1681 ? 1 +ATOM O O ALA 1.B 1 226 . 19.887 -1.559 -24.955 1.00 16.23 226 1.B 1682 ? 1 +ATOM C CB ALA 1.B 1 226 . 20.618 -0.144 -22.420 1.00 13.45 226 1.B 1683 ? 1 +ATOM N N THR 1.B 1 227 . 22.108 -1.369 -25.233 1.00 15.13 227 1.B 1684 ? 1 +ATOM C CA THR 1.B 1 227 . 22.008 -1.473 -26.703 1.00 14.36 227 1.B 1685 ? 1 +ATOM C C THR 1.B 1 227 . 21.286 -2.771 -27.051 1.00 14.25 227 1.B 1686 ? 1 +ATOM O O THR 1.B 1 227 . 20.392 -2.767 -27.883 1.00 14.92 227 1.B 1687 ? 1 +ATOM C CB THR 1.B 1 227 . 23.424 -1.583 -27.326 1.00 11.30 227 1.B 1688 ? 1 +ATOM O OG1 THR 1.B 1 227 . 24.196 -0.447 -26.909 1.00 14.25 227 1.B 1689 ? 1 +ATOM C CG2 THR 1.B 1 227 . 23.355 -1.677 -28.835 1.00 18.36 227 1.B 1690 ? 1 +ATOM N N CYS 1.B 1 228 . 21.672 -3.834 -26.340 1.00 13.69 228 1.B 1691 ? 1 +ATOM C CA CYS 1.B 1 228 . 21.102 -5.149 -26.592 1.00 15.19 228 1.B 1692 ? 1 +ATOM C C CYS 1.B 1 228 . 20.155 -5.575 -25.479 1.00 14.39 228 1.B 1693 ? 1 +ATOM O O CYS 1.B 1 228 . 19.050 -6.046 -25.751 1.00 15.78 228 1.B 1694 ? 1 +ATOM C CB CYS 1.B 1 228 . 22.232 -6.179 -26.782 1.00 17.38 228 1.B 1695 ? 1 +ATOM S SG CYS 1.B 1 228 . 23.335 -5.595 -28.111 1.00 15.45 228 1.B 1696 ? 1 +ATOM N N HIS 1.B 1 229 . 20.559 -5.318 -24.251 1.00 13.23 229 1.B 1697 ? 1 +ATOM C CA HIS 1.B 1 229 . 19.735 -5.704 -23.094 1.00 11.98 229 1.B 1698 ? 1 +ATOM C C HIS 1.B 1 229 . 18.782 -4.545 -22.811 1.00 12.07 229 1.B 1699 ? 1 +ATOM O O HIS 1.B 1 229 . 19.011 -3.820 -21.828 1.00 12.44 229 1.B 1700 ? 1 +ATOM C CB HIS 1.B 1 229 . 20.655 -5.913 -21.883 1.00 11.15 229 1.B 1701 ? 1 +ATOM C CG HIS 1.B 1 229 . 21.619 -7.042 -22.078 1.00 16.27 229 1.B 1702 ? 1 +ATOM N ND1 HIS 1.B 1 229 . 21.187 -8.344 -22.143 1.00 14.67 229 1.B 1703 ? 1 +ATOM C CD2 HIS 1.B 1 229 . 22.937 -7.060 -22.370 1.00 15.40 229 1.B 1704 ? 1 +ATOM C CE1 HIS 1.B 1 229 . 22.219 -9.157 -22.373 1.00 14.30 229 1.B 1705 ? 1 +ATOM N NE2 HIS 1.B 1 229 . 23.292 -8.394 -22.499 1.00 14.58 229 1.B 1706 ? 1 +ATOM N N HIS 1.B 1 230 . 17.787 -4.388 -23.690 1.00 12.82 230 1.B 1707 ? 1 +ATOM C CA HIS 1.B 1 230 . 16.954 -3.189 -23.575 1.00 13.27 230 1.B 1708 ? 1 +ATOM C C HIS 1.B 1 230 . 15.767 -3.413 -22.629 1.00 12.74 230 1.B 1709 ? 1 +ATOM O O HIS 1.B 1 230 . 15.422 -4.537 -22.265 1.00 13.30 230 1.B 1710 ? 1 +ATOM C CB HIS 1.B 1 230 . 16.462 -2.778 -24.965 1.00 16.17 230 1.B 1711 ? 1 +ATOM C CG HIS 1.B 1 230 . 15.765 -3.834 -25.764 1.00 15.05 230 1.B 1712 ? 1 +ATOM N ND1 HIS 1.B 1 230 . 16.000 -3.975 -27.118 1.00 17.98 230 1.B 1713 ? 1 +ATOM C CD2 HIS 1.B 1 230 . 14.908 -4.831 -25.469 1.00 15.09 230 1.B 1714 ? 1 +ATOM C CE1 HIS 1.B 1 230 . 15.293 -4.973 -27.603 1.00 15.52 230 1.B 1715 ? 1 +ATOM N NE2 HIS 1.B 1 230 . 14.604 -5.532 -26.609 1.00 14.11 230 1.B 1716 ? 1 +ATOM N N ARG 1.B 1 231 . 15.078 -2.319 -22.313 1.00 14.16 231 1.B 1717 ? 1 +ATOM C CA ARG 1.B 1 231 . 13.788 -2.326 -21.640 1.00 13.68 231 1.B 1718 ? 1 +ATOM C C ARG 1.B 1 231 . 13.842 -2.998 -20.273 1.00 14.79 231 1.B 1719 ? 1 +ATOM O O ARG 1.B 1 231 . 12.864 -3.536 -19.775 1.00 14.92 231 1.B 1720 ? 1 +ATOM C CB ARG 1.B 1 231 . 12.766 -2.988 -22.587 1.00 15.97 231 1.B 1721 ? 1 +ATOM C CG ARG 1.B 1 231 . 12.580 -2.184 -23.889 1.00 15.34 231 1.B 1722 ? 1 +ATOM C CD ARG 1.B 1 231 . 11.492 -2.771 -24.774 1.00 18.55 231 1.B 1723 ? 1 +ATOM N NE ARG 1.B 1 231 . 11.196 -1.854 -25.901 1.00 19.72 231 1.B 1724 ? 1 +ATOM C CZ ARG 1.B 1 231 . 11.684 -2.036 -27.126 1.00 24.52 231 1.B 1725 ? 1 +ATOM N NH1 ARG 1.B 1 231 . 12.498 -3.046 -27.404 1.00 25.50 231 1.B 1726 ? 1 +ATOM N NH2 ARG 1.B 1 231 . 11.418 -1.187 -28.110 1.00 26.48 231 1.B 1727 ? 1 +ATOM N N SER 1.B 1 232 . 14.978 -2.924 -19.608 1.00 14.70 232 1.B 1728 ? 1 +ATOM C CA SER 1.B 1 232 . 15.127 -3.380 -18.232 1.00 12.43 232 1.B 1729 ? 1 +ATOM C C SER 1.B 1 232 . 16.166 -2.514 -17.535 1.00 13.85 232 1.B 1730 ? 1 +ATOM O O SER 1.B 1 232 . 16.981 -1.815 -18.179 1.00 13.94 232 1.B 1731 ? 1 +ATOM C CB SER 1.B 1 232 . 15.493 -4.863 -18.171 1.00 12.76 232 1.B 1732 ? 1 +ATOM O OG SER 1.B 1 232 . 16.787 -5.106 -18.711 1.00 17.65 232 1.B 1733 ? 1 +ATOM N N PRO 1.B 1 233 . 16.101 -2.460 -16.210 1.00 14.43 233 1.B 1734 ? 1 +ATOM C CA PRO 1.B 1 233 . 17.029 -1.586 -15.485 1.00 16.37 233 1.B 1735 ? 1 +ATOM C C PRO 1.B 1 233 . 18.477 -1.931 -15.821 1.00 17.32 233 1.B 1736 ? 1 +ATOM O O PRO 1.B 1 233 . 18.813 -3.120 -15.961 1.00 17.22 233 1.B 1737 ? 1 +ATOM C CB PRO 1.B 1 233 . 16.721 -1.906 -14.023 1.00 18.75 233 1.B 1738 ? 1 +ATOM C CG PRO 1.B 1 233 . 15.282 -2.328 -14.060 1.00 16.81 233 1.B 1739 ? 1 +ATOM C CD PRO 1.B 1 233 . 15.167 -3.176 -15.316 1.00 13.75 233 1.B 1740 ? 1 +ATOM N N LEU 1.B 1 234 . 19.320 -0.919 -15.940 1.00 16.27 234 1.B 1741 ? 1 +ATOM C CA LEU 1.B 1 234 . 20.745 -1.162 -16.135 1.00 16.42 234 1.B 1742 ? 1 +ATOM C C LEU 1.B 1 234 . 21.288 -2.056 -15.034 1.00 15.60 234 1.B 1743 ? 1 +ATOM O O LEU 1.B 1 234 . 21.013 -1.871 -13.853 1.00 16.61 234 1.B 1744 ? 1 +ATOM C CB LEU 1.B 1 234 . 21.502 0.162 -16.153 1.00 13.62 234 1.B 1745 ? 1 +ATOM C CG LEU 1.B 1 234 . 21.052 1.166 -17.211 1.00 14.61 234 1.B 1746 ? 1 +ATOM C CD1 LEU 1.B 1 234 . 22.123 2.263 -17.268 1.00 13.37 234 1.B 1747 ? 1 +ATOM C CD2 LEU 1.B 1 234 . 20.846 0.538 -18.576 1.00 18.28 234 1.B 1748 ? 1 +ATOM N N SER 1.B 1 235 . 22.035 -3.068 -15.451 1.00 15.19 235 1.B 1749 ? 1 +ATOM C CA SER 1.B 1 235 . 22.388 -4.154 -14.547 1.00 16.91 235 1.B 1750 ? 1 +ATOM C C SER 1.B 1 235 . 23.566 -4.920 -15.120 1.00 14.98 235 1.B 1751 ? 1 +ATOM O O SER 1.B 1 235 . 23.699 -5.010 -16.337 1.00 14.73 235 1.B 1752 ? 1 +ATOM C CB SER 1.B 1 235 . 21.195 -5.120 -14.427 1.00 18.46 235 1.B 1753 ? 1 +ATOM O OG SER 1.B 1 235 . 21.577 -6.285 -13.712 1.00 21.87 235 1.B 1754 ? 1 +ATOM N N LEU 1.B 1 236 . 24.402 -5.488 -14.252 1.00 15.13 236 1.B 1755 ? 1 +ATOM C CA LEU 1.B 1 236 . 25.471 -6.331 -14.775 1.00 16.38 236 1.B 1756 ? 1 +ATOM C C LEU 1.B 1 236 . 24.931 -7.724 -15.119 1.00 15.28 236 1.B 1757 ? 1 +ATOM O O LEU 1.B 1 236 . 25.661 -8.510 -15.734 1.00 14.92 236 1.B 1758 ? 1 +ATOM C CB LEU 1.B 1 236 . 26.615 -6.453 -13.756 1.00 17.42 236 1.B 1759 ? 1 +ATOM C CG LEU 1.B 1 236 . 27.454 -5.188 -13.571 1.00 18.25 236 1.B 1760 ? 1 +ATOM C CD1 LEU 1.B 1 236 . 28.524 -5.384 -12.503 1.00 22.59 236 1.B 1761 ? 1 +ATOM C CD2 LEU 1.B 1 236 . 28.088 -4.745 -14.885 1.00 15.35 236 1.B 1762 ? 1 +ATOM N N THR 1.B 1 237 . 23.692 -8.010 -14.718 1.00 16.58 237 1.B 1763 ? 1 +ATOM C CA THR 1.B 1 237 . 23.105 -9.335 -14.928 1.00 19.11 237 1.B 1764 ? 1 +ATOM C C THR 1.B 1 237 . 21.664 -9.201 -15.406 1.00 18.49 237 1.B 1765 ? 1 +ATOM O O THR 1.B 1 237 . 20.683 -9.576 -14.770 1.00 15.26 237 1.B 1766 ? 1 +ATOM C CB THR 1.B 1 237 . 23.134 -10.205 -13.653 1.00 18.29 237 1.B 1767 ? 1 +ATOM O OG1 THR 1.B 1 237 . 22.697 -9.460 -12.513 1.00 18.02 237 1.B 1768 ? 1 +ATOM C CG2 THR 1.B 1 237 . 24.546 -10.673 -13.331 1.00 16.55 237 1.B 1769 ? 1 +ATOM N N PRO 1.B 1 238 . 21.493 -8.671 -16.608 1.00 19.98 238 1.B 1770 ? 1 +ATOM C CA PRO 1.B 1 238 . 20.146 -8.433 -17.115 1.00 15.97 238 1.B 1771 ? 1 +ATOM C C PRO 1.B 1 238 . 19.423 -9.739 -17.418 1.00 13.93 238 1.B 1772 ? 1 +ATOM O O PRO 1.B 1 238 . 19.994 -10.813 -17.572 1.00 15.49 238 1.B 1773 ? 1 +ATOM C CB PRO 1.B 1 238 . 20.419 -7.678 -18.429 1.00 17.00 238 1.B 1774 ? 1 +ATOM C CG PRO 1.B 1 238 . 21.737 -8.249 -18.866 1.00 22.26 238 1.B 1775 ? 1 +ATOM C CD PRO 1.B 1 238 . 22.548 -8.353 -17.581 1.00 22.55 238 1.B 1776 ? 1 +ATOM N N PRO 1.B 1 239 . 18.093 -9.635 -17.532 1.00 14.02 239 1.B 1777 ? 1 +ATOM C CA PRO 1.B 1 239 . 17.302 -10.817 -17.826 1.00 13.99 239 1.B 1778 ? 1 +ATOM C C PRO 1.B 1 239 . 17.672 -11.375 -19.205 1.00 14.60 239 1.B 1779 ? 1 +ATOM O O PRO 1.B 1 239 . 18.131 -10.630 -20.064 1.00 15.05 239 1.B 1780 ? 1 +ATOM C CB PRO 1.B 1 239 . 15.856 -10.326 -17.880 1.00 15.10 239 1.B 1781 ? 1 +ATOM C CG PRO 1.B 1 239 . 15.882 -8.852 -17.798 1.00 12.34 239 1.B 1782 ? 1 +ATOM C CD PRO 1.B 1 239 . 17.263 -8.433 -17.351 1.00 16.29 239 1.B 1783 ? 1 +ATOM N N LYS 1.B 1 240 . 17.384 -12.662 -19.377 1.00 16.65 240 1.B 1784 ? 1 +ATOM C CA LYS 1.B 1 240 . 17.572 -13.273 -20.692 1.00 18.11 240 1.B 1785 ? 1 +ATOM C C LYS 1.B 1 240 . 16.526 -12.745 -21.661 1.00 16.32 240 1.B 1786 ? 1 +ATOM O O LYS 1.B 1 240 . 15.390 -12.446 -21.290 1.00 14.20 240 1.B 1787 ? 1 +ATOM C CB LYS 1.B 1 240 . 17.439 -14.797 -20.537 1.00 18.19 240 1.B 1788 ? 1 +ATOM C CG LYS 1.B 1 240 . 18.582 -15.357 -19.676 1.00 20.42 240 1.B 1789 ? 1 +ATOM C CD LYS 1.B 1 240 . 18.528 -16.879 -19.666 1.00 27.49 240 1.B 1790 ? 1 +ATOM C CE LYS 1.B 1 240 . 19.959 -17.436 -19.701 1.00 31.48 240 1.B 1791 ? 1 +ATOM N NZ LYS 1.B 1 240 . 19.958 -18.928 -19.723 1.00 40.29 240 1.B 1792 ? 1 +ATOM N N CYS 1.B 1 241 . 16.923 -12.643 -22.933 1.00 20.73 241 1.B 1793 ? 1 +ATOM C CA CYS 1.B 1 241 . 16.027 -12.237 -24.005 1.00 15.78 241 1.B 1794 ? 1 +ATOM C C CYS 1.B 1 241 . 14.730 -13.055 -23.934 1.00 13.98 241 1.B 1795 ? 1 +ATOM O O CYS 1.B 1 241 . 13.614 -12.553 -24.093 1.00 16.53 241 1.B 1796 ? 1 +ATOM C CB CYS 1.B 1 241 . 16.679 -12.465 -25.379 1.00 13.28 241 1.B 1797 ? 1 +ATOM S SG CYS 1.B 1 241 . 18.360 -11.855 -25.557 1.00 15.92 241 1.B 1798 ? 1 +ATOM N N GLY 1.B 1 242 . 14.882 -14.343 -23.651 1.00 16.89 242 1.B 1799 ? 1 +ATOM C CA GLY 1.B 1 242 . 13.743 -15.251 -23.659 1.00 21.93 242 1.B 1800 ? 1 +ATOM C C GLY 1.B 1 242 . 12.828 -15.114 -22.454 1.00 16.40 242 1.B 1801 ? 1 +ATOM O O GLY 1.B 1 242 . 11.807 -15.770 -22.310 1.00 13.03 242 1.B 1802 ? 1 +ATOM N N SER 1.B 1 243 . 13.218 -14.265 -21.505 1.00 17.38 243 1.B 1803 ? 1 +ATOM C CA SER 1.B 1 243 . 12.301 -13.992 -20.404 1.00 14.05 243 1.B 1804 ? 1 +ATOM C C SER 1.B 1 243 . 11.171 -13.098 -20.897 1.00 18.90 243 1.B 1805 ? 1 +ATOM O O SER 1.B 1 243 . 10.039 -13.176 -20.405 1.00 20.09 243 1.B 1806 ? 1 +ATOM C CB SER 1.B 1 243 . 13.079 -13.303 -19.278 1.00 17.15 243 1.B 1807 ? 1 +ATOM O OG SER 1.B 1 243 . 12.455 -13.625 -18.052 1.00 27.66 243 1.B 1808 ? 1 +ATOM N N CYS 1.B 1 244 . 11.439 -12.300 -21.939 1.00 14.95 244 1.B 1809 ? 1 +ATOM C CA CYS 1.B 1 244 . 10.369 -11.465 -22.486 1.00 12.15 244 1.B 1810 ? 1 +ATOM C C CYS 1.B 1 244 . 9.943 -11.917 -23.873 1.00 16.63 244 1.B 1811 ? 1 +ATOM O O CYS 1.B 1 244 . 8.864 -11.532 -24.343 1.00 18.60 244 1.B 1812 ? 1 +ATOM C CB CYS 1.B 1 244 . 10.831 -10.005 -22.597 1.00 11.07 244 1.B 1813 ? 1 +ATOM S SG CYS 1.B 1 244 . 11.232 -9.328 -20.975 1.00 15.74 244 1.B 1814 ? 1 +ATOM N N HIS 1.B 1 245 . 10.849 -12.596 -24.559 1.00 14.39 245 1.B 1815 ? 1 +ATOM C CA HIS 1.B 1 245 . 10.552 -12.888 -25.979 1.00 14.38 245 1.B 1816 ? 1 +ATOM C C HIS 1.B 1 245 . 10.156 -14.345 -26.075 1.00 14.78 245 1.B 1817 ? 1 +ATOM O O HIS 1.B 1 245 . 10.926 -15.215 -25.658 1.00 19.04 245 1.B 1818 ? 1 +ATOM C CB HIS 1.B 1 245 . 11.768 -12.519 -26.832 1.00 11.98 245 1.B 1819 ? 1 +ATOM C CG HIS 1.B 1 245 . 11.906 -11.046 -27.041 1.00 14.69 245 1.B 1820 ? 1 +ATOM N ND1 HIS 1.B 1 245 . 11.177 -10.310 -27.939 1.00 16.51 245 1.B 1821 ? 1 +ATOM C CD2 HIS 1.B 1 245 . 12.746 -10.158 -26.432 1.00 12.79 245 1.B 1822 ? 1 +ATOM C CE1 HIS 1.B 1 245 . 11.530 -9.044 -27.906 1.00 14.87 245 1.B 1823 ? 1 +ATOM N NE2 HIS 1.B 1 245 . 12.490 -8.933 -26.999 1.00 13.66 245 1.B 1824 ? 1 +ATOM N N THR 1.B 1 246 . 8.898 -14.645 -26.409 1.00 13.76 246 1.B 1825 ? 1 +ATOM C CA THR 1.B 1 246 . 8.498 -16.066 -26.341 1.00 16.96 246 1.B 1826 ? 1 +ATOM C C THR 1.B 1 246 . 8.952 -16.830 -27.574 1.00 20.84 246 1.B 1827 ? 1 +ATOM O O THR 1.B 1 246 . 9.270 -16.239 -28.597 1.00 16.72 246 1.B 1828 ? 1 +ATOM C CB THR 1.B 1 246 . 6.964 -16.164 -26.215 1.00 18.22 246 1.B 1829 ? 1 +ATOM O OG1 THR 1.B 1 246 . 6.341 -15.403 -27.244 1.00 19.86 246 1.B 1830 ? 1 +ATOM C CG2 THR 1.B 1 246 . 6.557 -15.490 -24.904 1.00 28.20 246 1.B 1831 ? 1 +ATOM N N LYS 1.B 1 247 . 8.977 -18.161 -27.518 1.00 22.02 247 1.B 1832 ? 1 +ATOM C CA LYS 1.B 1 247 . 9.475 -18.932 -28.643 1.00 25.89 247 1.B 1833 ? 1 +ATOM C C LYS 1.B 1 247 . 8.605 -18.782 -29.887 1.00 22.85 247 1.B 1834 ? 1 +ATOM O O LYS 1.B 1 247 . 9.109 -18.693 -31.011 1.00 24.48 247 1.B 1835 ? 1 +ATOM C CB LYS 1.B 1 247 . 9.622 -20.410 -28.287 1.00 31.83 247 1.B 1836 ? 1 +ATOM C CG LYS 1.B 1 247 . 10.397 -21.168 -29.363 1.00 38.62 247 1.B 1837 ? 1 +ATOM C CD LYS 1.B 1 247 . 10.071 -22.652 -29.321 0.00 38.62 247 1.B 1838 ? 1 +ATOM C CE LYS 1.B 1 247 . 11.084 -23.463 -30.113 0.00 38.62 247 1.B 1839 ? 1 +ATOM N NZ LYS 1.B 1 247 . 10.903 -24.927 -29.911 0.00 38.62 247 1.B 1840 ? 1 +ATOM N N GLU 1.B 1 248 . 7.302 -18.765 -29.649 1.00 22.06 248 1.B 1841 ? 1 +ATOM C CA GLU 1.B 1 248 . 6.341 -18.525 -30.727 1.00 24.19 248 1.B 1842 ? 1 +ATOM C C GLU 1.B 1 248 . 5.736 -17.133 -30.550 1.00 20.36 248 1.B 1843 ? 1 +ATOM O O GLU 1.B 1 248 . 5.774 -16.560 -29.446 1.00 20.27 248 1.B 1844 ? 1 +ATOM C CB GLU 1.B 1 248 . 5.259 -19.599 -30.628 1.00 30.47 248 1.B 1845 ? 1 +ATOM C CG GLU 1.B 1 248 . 5.763 -21.015 -30.855 0.00 30.47 248 1.B 1846 ? 1 +ATOM C CD GLU 1.B 1 248 . 4.650 -22.043 -30.812 0.00 30.47 248 1.B 1847 ? 1 +ATOM O OE1 GLU 1.B 1 248 . 3.478 -21.646 -30.645 0.00 30.47 248 1.B 1848 ? 1 +ATOM O OE2 GLU 1.B 1 248 . 4.947 -23.249 -30.944 0.00 30.47 248 1.B 1849 ? 1 +ATOM N N ILE 1.B 1 249 . 5.235 -16.568 -31.634 1.00 19.87 249 1.B 1850 ? 1 +ATOM C CA ILE 1.B 1 249 . 4.550 -15.275 -31.622 1.00 24.83 249 1.B 1851 ? 1 +ATOM C C ILE 1.B 1 249 . 3.473 -15.285 -30.541 1.00 28.18 249 1.B 1852 ? 1 +ATOM O O ILE 1.B 1 249 . 2.757 -16.280 -30.408 1.00 23.88 249 1.B 1853 ? 1 +ATOM C CB ILE 1.B 1 249 . 3.842 -15.014 -32.970 1.00 28.56 249 1.B 1854 ? 1 +ATOM C CG1 ILE 1.B 1 249 . 4.776 -14.562 -34.089 1.00 34.28 249 1.B 1855 ? 1 +ATOM C CG2 ILE 1.B 1 249 . 2.733 -13.978 -32.796 1.00 32.74 249 1.B 1856 ? 1 +ATOM C CD1 ILE 1.B 1 249 . 4.034 -14.112 -35.340 1.00 34.35 249 1.B 1857 ? 1 +ATOM N N ASP 1.B 1 250 . 3.396 -14.256 -29.712 1.00 28.48 250 1.B 1858 ? 1 +ATOM C CA ASP 1.B 1 250 . 2.297 -14.277 -28.751 1.00 34.05 250 1.B 1859 ? 1 +ATOM C C ASP 1.B 1 250 . 1.251 -13.273 -29.258 1.00 24.82 250 1.B 1860 ? 1 +ATOM O O ASP 1.B 1 250 . 1.514 -12.083 -29.377 1.00 27.68 250 1.B 1861 ? 1 +ATOM C CB ASP 1.B 1 250 . 2.650 -13.972 -27.310 1.00 40.37 250 1.B 1862 ? 1 +ATOM C CG ASP 1.B 1 250 . 1.427 -13.723 -26.433 1.00 44.65 250 1.B 1863 ? 1 +ATOM O OD1 ASP 1.B 1 250 . 0.290 -14.125 -26.777 1.00 43.65 250 1.B 1864 ? 1 +ATOM O OD2 ASP 1.B 1 250 . 1.601 -13.125 -25.350 1.00 49.52 250 1.B 1865 ? 1 +ATOM N N ALA 1.B 1 251 . 0.088 -13.828 -29.512 1.00 24.96 251 1.B 1866 ? 1 +ATOM C CA ALA 1.B 1 251 . -1.041 -13.013 -29.943 1.00 28.80 251 1.B 1867 ? 1 +ATOM C C ALA 1.B 1 251 . -1.369 -11.943 -28.904 1.00 26.58 251 1.B 1868 ? 1 +ATOM O O ALA 1.B 1 251 . -1.909 -10.901 -29.299 1.00 27.81 251 1.B 1869 ? 1 +ATOM C CB ALA 1.B 1 251 . -2.242 -13.873 -30.270 1.00 37.31 251 1.B 1870 ? 1 +ATOM N N ALA 1.B 1 252 . -0.992 -12.118 -27.642 1.00 22.99 252 1.B 1871 ? 1 +ATOM C CA ALA 1.B 1 252 . -1.246 -11.074 -26.641 1.00 26.74 252 1.B 1872 ? 1 +ATOM C C ALA 1.B 1 252 . -0.341 -9.869 -26.808 1.00 28.09 252 1.B 1873 ? 1 +ATOM O O ALA 1.B 1 252 . -0.634 -8.744 -26.391 1.00 23.83 252 1.B 1874 ? 1 +ATOM C CB ALA 1.B 1 252 . -1.103 -11.655 -25.237 1.00 29.04 252 1.B 1875 ? 1 +ATOM N N ASP 1.B 1 253 . 0.809 -10.091 -27.443 1.00 23.43 253 1.B 1876 ? 1 +ATOM C CA ASP 1.B 1 253 . 1.780 -9.049 -27.733 1.00 26.20 253 1.B 1877 ? 1 +ATOM C C ASP 1.B 1 253 . 2.250 -9.198 -29.186 1.00 30.77 253 1.B 1878 ? 1 +ATOM O O ASP 1.B 1 253 . 3.420 -9.529 -29.389 1.00 27.42 253 1.B 1879 ? 1 +ATOM C CB ASP 1.B 1 253 . 2.988 -9.215 -26.788 1.00 26.58 253 1.B 1880 ? 1 +ATOM C CG ASP 1.B 1 253 . 2.656 -8.796 -25.364 1.00 31.08 253 1.B 1881 ? 1 +ATOM O OD1 ASP 1.B 1 253 . 2.197 -7.635 -25.234 1.00 26.96 253 1.B 1882 ? 1 +ATOM O OD2 ASP 1.B 1 253 . 2.850 -9.586 -24.407 1.00 25.41 253 1.B 1883 ? 1 +ATOM N N PRO 1.B 1 254 . 1.368 -9.038 -30.161 1.00 37.79 254 1.B 1884 ? 1 +ATOM C CA PRO 1.B 1 254 . 1.662 -9.323 -31.567 1.00 37.13 254 1.B 1885 ? 1 +ATOM C C PRO 1.B 1 254 . 2.736 -8.473 -32.228 1.00 34.45 254 1.B 1886 ? 1 +ATOM O O PRO 1.B 1 254 . 3.273 -8.849 -33.281 1.00 39.61 254 1.B 1887 ? 1 +ATOM C CB PRO 1.B 1 254 . 0.324 -9.134 -32.291 1.00 39.73 254 1.B 1888 ? 1 +ATOM C CG PRO 1.B 1 254 . -0.718 -8.969 -31.251 1.00 42.49 254 1.B 1889 ? 1 +ATOM C CD PRO 1.B 1 254 . -0.021 -8.582 -29.975 1.00 41.98 254 1.B 1890 ? 1 +ATOM N N GLY 1.B 1 255 . 3.157 -7.357 -31.656 1.00 26.86 255 1.B 1891 ? 1 +ATOM C CA GLY 1.B 1 255 . 4.306 -6.655 -32.210 1.00 30.24 255 1.B 1892 ? 1 +ATOM C C GLY 1.B 1 255 . 5.599 -7.006 -31.497 1.00 29.79 255 1.B 1893 ? 1 +ATOM O O GLY 1.B 1 255 . 6.665 -6.421 -31.742 1.00 29.59 255 1.B 1894 ? 1 +ATOM N N ARG 1.B 1 256 . 5.547 -7.904 -30.509 1.00 25.18 256 1.B 1895 ? 1 +ATOM C CA ARG 1.B 1 256 . 6.822 -8.245 -29.854 1.00 22.83 256 1.B 1896 ? 1 +ATOM C C ARG 1.B 1 256 . 7.440 -9.413 -30.609 1.00 17.93 256 1.B 1897 ? 1 +ATOM O O ARG 1.B 1 256 . 6.747 -10.422 -30.822 1.00 17.81 256 1.B 1898 ? 1 +ATOM C CB ARG 1.B 1 256 . 6.599 -8.607 -28.384 1.00 23.26 256 1.B 1899 ? 1 +ATOM C CG ARG 1.B 1 256 . 7.876 -8.632 -27.565 1.00 21.40 256 1.B 1900 ? 1 +ATOM C CD ARG 1.B 1 256 . 7.616 -9.217 -26.171 1.00 22.62 256 1.B 1901 ? 1 +ATOM N NE ARG 1.B 1 256 . 6.830 -8.263 -25.371 1.00 20.30 256 1.B 1902 ? 1 +ATOM C CZ ARG 1.B 1 256 . 6.693 -8.400 -24.052 1.00 22.82 256 1.B 1903 ? 1 +ATOM N NH1 ARG 1.B 1 256 . 7.247 -9.423 -23.408 1.00 16.12 256 1.B 1904 ? 1 +ATOM N NH2 ARG 1.B 1 256 . 5.988 -7.524 -23.362 1.00 24.82 256 1.B 1905 ? 1 +ATOM N N PRO 1.B 1 257 . 8.661 -9.320 -31.137 1.00 21.78 257 1.B 1906 ? 1 +ATOM C CA PRO 1.B 1 257 . 9.151 -10.466 -31.918 1.00 19.40 257 1.B 1907 ? 1 +ATOM C C PRO 1.B 1 257 . 9.229 -11.722 -31.070 1.00 19.95 257 1.B 1908 ? 1 +ATOM O O PRO 1.B 1 257 . 9.470 -11.653 -29.863 1.00 20.10 257 1.B 1909 ? 1 +ATOM C CB PRO 1.B 1 257 . 10.582 -10.086 -32.289 1.00 23.20 257 1.B 1910 ? 1 +ATOM C CG PRO 1.B 1 257 . 10.861 -8.769 -31.676 1.00 26.06 257 1.B 1911 ? 1 +ATOM C CD PRO 1.B 1 257 . 9.594 -8.192 -31.136 1.00 24.09 257 1.B 1912 ? 1 +ATOM N N ASN 1.B 1 258 . 9.167 -12.872 -31.741 1.00 13.10 258 1.B 1913 ? 1 +ATOM C CA ASN 1.B 1 258 . 9.441 -14.067 -30.968 1.00 17.35 258 1.B 1914 ? 1 +ATOM C C ASN 1.B 1 258 . 10.961 -14.141 -30.801 1.00 17.65 258 1.B 1915 ? 1 +ATOM O O ASN 1.B 1 258 . 11.632 -13.241 -31.324 1.00 18.61 258 1.B 1916 ? 1 +ATOM C CB ASN 1.B 1 258 . 8.872 -15.323 -31.623 1.00 17.52 258 1.B 1917 ? 1 +ATOM C CG ASN 1.B 1 258 . 9.483 -15.699 -32.943 1.00 21.81 258 1.B 1918 ? 1 +ATOM O OD1 ASN 1.B 1 258 . 10.317 -14.988 -33.506 1.00 21.58 258 1.B 1919 ? 1 +ATOM N ND2 ASN 1.B 1 258 . 9.010 -16.824 -33.470 1.00 27.09 258 1.B 1920 ? 1 +ATOM N N LEU 1.B 1 259 . 11.424 -15.130 -30.064 1.00 17.23 259 1.B 1921 ? 1 +ATOM C CA LEU 1.B 1 259 . 12.825 -15.167 -29.645 1.00 13.09 259 1.B 1922 ? 1 +ATOM C C LEU 1.B 1 259 . 13.754 -15.258 -30.843 1.00 15.43 259 1.B 1923 ? 1 +ATOM O O LEU 1.B 1 259 . 14.788 -14.607 -30.881 1.00 13.47 259 1.B 1924 ? 1 +ATOM C CB LEU 1.B 1 259 . 13.084 -16.345 -28.701 1.00 13.88 259 1.B 1925 ? 1 +ATOM C CG LEU 1.B 1 259 . 14.524 -16.318 -28.151 1.00 15.59 259 1.B 1926 ? 1 +ATOM C CD1 LEU 1.B 1 259 . 14.865 -14.898 -27.674 1.00 14.63 259 1.B 1927 ? 1 +ATOM C CD2 LEU 1.B 1 259 . 14.656 -17.330 -27.027 1.00 17.69 259 1.B 1928 ? 1 +ATOM N N MET 1.B 1 260 . 13.345 -16.022 -31.872 1.00 18.06 260 1.B 1929 ? 1 +ATOM C CA MET 1.B 1 260 . 14.284 -16.176 -32.984 1.00 19.35 260 1.B 1930 ? 1 +ATOM C C MET 1.B 1 260 . 14.439 -14.854 -33.709 1.00 18.76 260 1.B 1931 ? 1 +ATOM O O MET 1.B 1 260 . 15.527 -14.468 -34.127 1.00 19.51 260 1.B 1932 ? 1 +ATOM C CB MET 1.B 1 260 . 13.860 -17.292 -33.952 1.00 15.13 260 1.B 1933 ? 1 +ATOM C CG MET 1.B 1 260 . 14.813 -17.361 -35.161 1.00 18.67 260 1.B 1934 ? 1 +ATOM S SD MET 1.B 1 260 . 14.321 -18.673 -36.304 1.00 27.37 260 1.B 1935 ? 1 +ATOM C CE MET 1.B 1 260 . 13.227 -17.796 -37.412 1.00 38.78 260 1.B 1936 ? 1 +ATOM N N ALA 1.B 1 261 . 13.297 -14.188 -33.893 1.00 17.28 261 1.B 1937 ? 1 +ATOM C CA ALA 1.B 1 261 . 13.349 -12.917 -34.595 1.00 13.27 261 1.B 1938 ? 1 +ATOM C C ALA 1.B 1 261 . 14.053 -11.893 -33.704 1.00 14.55 261 1.B 1939 ? 1 +ATOM O O ALA 1.B 1 261 . 14.721 -11.039 -34.287 1.00 19.43 261 1.B 1940 ? 1 +ATOM C CB ALA 1.B 1 261 . 11.955 -12.409 -34.946 1.00 18.90 261 1.B 1941 ? 1 +ATOM N N ALA 1.B 1 262 . 13.945 -12.045 -32.379 1.00 14.34 262 1.B 1942 ? 1 +ATOM C CA ALA 1.B 1 262 . 14.629 -11.096 -31.488 1.00 16.22 262 1.B 1943 ? 1 +ATOM C C ALA 1.B 1 262 . 16.129 -11.143 -31.750 1.00 12.64 262 1.B 1944 ? 1 +ATOM O O ALA 1.B 1 262 . 16.802 -10.133 -31.946 1.00 14.07 262 1.B 1945 ? 1 +ATOM C CB ALA 1.B 1 262 . 14.293 -11.410 -30.032 1.00 10.75 262 1.B 1946 ? 1 +ATOM N N TYR 1.B 1 263 . 16.705 -12.339 -31.691 1.00 14.93 263 1.B 1947 ? 1 +ATOM C CA TYR 1.B 1 263 . 18.121 -12.508 -31.995 1.00 13.92 263 1.B 1948 ? 1 +ATOM C C TYR 1.B 1 263 . 18.436 -12.009 -33.399 1.00 13.46 263 1.B 1949 ? 1 +ATOM O O TYR 1.B 1 263 . 19.369 -11.237 -33.606 1.00 15.34 263 1.B 1950 ? 1 +ATOM C CB TYR 1.B 1 263 . 18.543 -13.960 -31.855 1.00 13.54 263 1.B 1951 ? 1 +ATOM C CG TYR 1.B 1 263 . 18.555 -14.507 -30.445 1.00 13.94 263 1.B 1952 ? 1 +ATOM C CD1 TYR 1.B 1 263 . 19.302 -13.906 -29.439 1.00 15.44 263 1.B 1953 ? 1 +ATOM C CD2 TYR 1.B 1 263 . 17.801 -15.636 -30.155 1.00 14.91 263 1.B 1954 ? 1 +ATOM C CE1 TYR 1.B 1 263 . 19.300 -14.434 -28.154 1.00 17.12 263 1.B 1955 ? 1 +ATOM C CE2 TYR 1.B 1 263 . 17.804 -16.152 -28.871 1.00 19.23 263 1.B 1956 ? 1 +ATOM C CZ TYR 1.B 1 263 . 18.544 -15.551 -27.873 1.00 15.15 263 1.B 1957 ? 1 +ATOM O OH TYR 1.B 1 263 . 18.506 -16.120 -26.613 1.00 16.01 263 1.B 1958 ? 1 +ATOM N N HIS 1.B 1 264 . 17.744 -12.533 -34.411 1.00 13.07 264 1.B 1959 ? 1 +ATOM C CA HIS 1.B 1 264 . 18.080 -12.164 -35.775 1.00 13.66 264 1.B 1960 ? 1 +ATOM C C HIS 1.B 1 264 . 18.003 -10.661 -35.994 1.00 14.13 264 1.B 1961 ? 1 +ATOM O O HIS 1.B 1 264 . 18.907 -10.055 -36.554 1.00 16.44 264 1.B 1962 ? 1 +ATOM C CB HIS 1.B 1 264 . 17.171 -12.905 -36.764 1.00 16.26 264 1.B 1963 ? 1 +ATOM C CG HIS 1.B 1 264 . 17.545 -14.354 -36.935 1.00 16.75 264 1.B 1964 ? 1 +ATOM N ND1 HIS 1.B 1 264 . 16.812 -15.215 -37.726 1.00 18.70 264 1.B 1965 ? 1 +ATOM C CD2 HIS 1.B 1 264 . 18.617 -15.060 -36.528 1.00 15.57 264 1.B 1966 ? 1 +ATOM C CE1 HIS 1.B 1 264 . 17.384 -16.402 -37.719 1.00 16.70 264 1.B 1967 ? 1 +ATOM N NE2 HIS 1.B 1 264 . 18.493 -16.335 -37.004 1.00 16.30 264 1.B 1968 ? 1 +ATOM N N LEU 1.B 1 265 . 16.871 -10.038 -35.610 1.00 13.54 265 1.B 1969 ? 1 +ATOM C CA LEU 1.B 1 265 . 16.724 -8.613 -35.842 1.00 17.00 265 1.B 1970 ? 1 +ATOM C C LEU 1.B 1 265 . 17.826 -7.800 -35.159 1.00 12.87 265 1.B 1971 ? 1 +ATOM O O LEU 1.B 1 265 . 18.246 -6.780 -35.713 1.00 15.94 265 1.B 1972 ? 1 +ATOM C CB LEU 1.B 1 265 . 15.346 -8.121 -35.405 1.00 17.49 265 1.B 1973 ? 1 +ATOM C CG LEU 1.B 1 265 . 14.144 -8.669 -36.201 1.00 19.68 265 1.B 1974 ? 1 +ATOM C CD1 LEU 1.B 1 265 . 12.841 -8.279 -35.524 1.00 17.40 265 1.B 1975 ? 1 +ATOM C CD2 LEU 1.B 1 265 . 14.163 -8.148 -37.628 1.00 22.47 265 1.B 1976 ? 1 +ATOM N N GLU 1.B 1 266 . 18.214 -8.203 -33.957 1.00 15.30 266 1.B 1977 ? 1 +ATOM C CA GLU 1.B 1 266 . 19.235 -7.447 -33.220 1.00 15.64 266 1.B 1978 ? 1 +ATOM C C GLU 1.B 1 266 . 20.619 -7.671 -33.835 1.00 16.73 266 1.B 1979 ? 1 +ATOM O O GLU 1.B 1 266 . 21.311 -6.704 -34.176 1.00 15.71 266 1.B 1980 ? 1 +ATOM C CB GLU 1.B 1 266 . 19.263 -7.886 -31.741 1.00 16.06 266 1.B 1981 ? 1 +ATOM C CG GLU 1.B 1 266 . 19.861 -6.816 -30.843 1.00 22.50 266 1.B 1982 ? 1 +ATOM C CD GLU 1.B 1 266 . 19.740 -7.107 -29.347 1.00 18.02 266 1.B 1983 ? 1 +ATOM O OE1 GLU 1.B 1 266 . 20.592 -7.880 -28.887 1.00 23.82 266 1.B 1984 ? 1 +ATOM O OE2 GLU 1.B 1 266 . 18.778 -6.593 -28.732 1.00 30.73 266 1.B 1985 ? 1 +ATOM N N CYS 1.B 1 267 . 20.998 -8.938 -33.950 1.00 16.88 267 1.B 1986 ? 1 +ATOM C CA CYS 1.B 1 267 . 22.318 -9.267 -34.488 1.00 16.54 267 1.B 1987 ? 1 +ATOM C C CYS 1.B 1 267 . 22.471 -8.716 -35.918 1.00 16.52 267 1.B 1988 ? 1 +ATOM O O CYS 1.B 1 267 . 23.448 -8.005 -36.197 1.00 16.30 267 1.B 1989 ? 1 +ATOM C CB CYS 1.B 1 267 . 22.675 -10.728 -34.418 1.00 15.71 267 1.B 1990 ? 1 +ATOM S SG CYS 1.B 1 267 . 22.299 -11.612 -32.881 1.00 21.21 267 1.B 1991 ? 1 +ATOM N N MET 1.B 1 268 . 21.533 -9.042 -36.798 1.00 18.62 268 1.B 1992 ? 1 +ATOM C CA MET 1.B 1 268 . 21.694 -8.616 -38.198 1.00 19.49 268 1.B 1993 ? 1 +ATOM C C MET 1.B 1 268 . 21.456 -7.124 -38.319 1.00 19.34 268 1.B 1994 ? 1 +ATOM O O MET 1.B 1 268 . 21.963 -6.490 -39.238 1.00 18.28 268 1.B 1995 ? 1 +ATOM C CB MET 1.B 1 268 . 20.698 -9.333 -39.116 1.00 18.52 268 1.B 1996 ? 1 +ATOM C CG MET 1.B 1 268 . 20.724 -10.846 -38.941 1.00 22.73 268 1.B 1997 ? 1 +ATOM S SD MET 1.B 1 268 . 19.447 -11.644 -39.942 1.00 24.04 268 1.B 1998 ? 1 +ATOM C CE MET 1.B 1 268 . 19.802 -13.372 -39.666 1.00 25.64 268 1.B 1999 ? 1 +ATOM N N GLY 1.B 1 269 . 20.643 -6.599 -37.406 1.00 16.03 269 1.B 2000 ? 1 +ATOM C CA GLY 1.B 1 269 . 20.335 -5.175 -37.483 1.00 15.89 269 1.B 2001 ? 1 +ATOM C C GLY 1.B 1 269 . 21.578 -4.344 -37.297 1.00 15.80 269 1.B 2002 ? 1 +ATOM O O GLY 1.B 1 269 . 21.831 -3.381 -38.011 1.00 17.66 269 1.B 2003 ? 1 +ATOM N N CYS 1.B 1 270 . 22.351 -4.672 -36.257 1.00 14.48 270 1.B 2004 ? 1 +ATOM C CA CYS 1.B 1 270 . 23.559 -3.850 -36.131 1.00 17.62 270 1.B 2005 ? 1 +ATOM C C CYS 1.B 1 270 . 24.535 -4.107 -37.301 1.00 17.59 270 1.B 2006 ? 1 +ATOM O O CYS 1.B 1 270 . 25.100 -3.168 -37.853 1.00 16.83 270 1.B 2007 ? 1 +ATOM C CB CYS 1.B 1 270 . 24.262 -4.241 -34.838 1.00 15.52 270 1.B 2008 ? 1 +ATOM S SG CYS 1.B 1 270 . 25.868 -3.399 -34.708 1.00 17.60 270 1.B 2009 ? 1 +ATOM N N HIS 1.B 1 271 . 24.718 -5.366 -37.652 1.00 18.97 271 1.B 2010 ? 1 +ATOM C CA HIS 1.B 1 271 . 25.609 -5.738 -38.754 1.00 23.82 271 1.B 2011 ? 1 +ATOM C C HIS 1.B 1 271 . 25.278 -4.931 -40.004 1.00 26.56 271 1.B 2012 ? 1 +ATOM O O HIS 1.B 1 271 . 26.169 -4.308 -40.605 1.00 24.54 271 1.B 2013 ? 1 +ATOM C CB HIS 1.B 1 271 . 25.534 -7.238 -39.057 1.00 19.91 271 1.B 2014 ? 1 +ATOM C CG HIS 1.B 1 271 . 26.165 -8.111 -38.025 1.00 17.14 271 1.B 2015 ? 1 +ATOM N ND1 HIS 1.B 1 271 . 26.073 -9.486 -38.034 1.00 17.13 271 1.B 2016 ? 1 +ATOM C CD2 HIS 1.B 1 271 . 26.887 -7.788 -36.916 1.00 14.48 271 1.B 2017 ? 1 +ATOM C CE1 HIS 1.B 1 271 . 26.723 -9.976 -36.988 1.00 19.68 271 1.B 2018 ? 1 +ATOM N NE2 HIS 1.B 1 271 . 27.196 -8.960 -36.281 1.00 20.97 271 1.B 2019 ? 1 +ATOM N N LYS 1.B 1 272 . 23.978 -4.864 -40.324 1.00 21.54 272 1.B 2020 ? 1 +ATOM C CA LYS 1.B 1 272 . 23.600 -4.078 -41.492 1.00 19.41 272 1.B 2021 ? 1 +ATOM C C LYS 1.B 1 272 . 23.883 -2.610 -41.247 1.00 20.34 272 1.B 2022 ? 1 +ATOM O O LYS 1.B 1 272 . 24.399 -1.880 -42.090 1.00 23.56 272 1.B 2023 ? 1 +ATOM C CB LYS 1.B 1 272 . 22.118 -4.226 -41.869 1.00 18.73 272 1.B 2024 ? 1 +ATOM C CG LYS 1.B 1 272 . 21.757 -3.188 -42.916 1.00 23.60 272 1.B 2025 ? 1 +ATOM C CD LYS 1.B 1 272 . 20.477 -3.532 -43.661 1.00 28.74 272 1.B 2026 ? 1 +ATOM C CE LYS 1.B 1 272 . 20.137 -2.468 -44.692 0.00 28.74 272 1.B 2027 ? 1 +ATOM N NZ LYS 1.B 1 272 . 18.800 -2.697 -45.306 0.00 28.74 272 1.B 2028 ? 1 +ATOM N N GLY 1.B 1 273 . 23.496 -2.152 -40.054 1.00 18.85 273 1.B 2029 ? 1 +ATOM C CA GLY 1.B 1 273 . 23.719 -0.747 -39.731 1.00 18.64 273 1.B 2030 ? 1 +ATOM C C GLY 1.B 1 273 . 25.155 -0.298 -39.898 1.00 20.49 273 1.B 2031 ? 1 +ATOM O O GLY 1.B 1 273 . 25.400 0.841 -40.311 1.00 22.72 273 1.B 2032 ? 1 +ATOM N N MET 1.B 1 274 . 26.115 -1.148 -39.502 1.00 19.72 274 1.B 2033 ? 1 +ATOM C CA MET 1.B 1 274 . 27.487 -0.644 -39.576 1.00 22.06 274 1.B 2034 ? 1 +ATOM C C MET 1.B 1 274 . 28.275 -1.365 -40.668 1.00 22.62 274 1.B 2035 ? 1 +ATOM O O MET 1.B 1 274 . 29.498 -1.455 -40.624 1.00 30.53 274 1.B 2036 ? 1 +ATOM C CB MET 1.B 1 274 . 28.182 -0.626 -38.225 1.00 21.31 274 1.B 2037 ? 1 +ATOM C CG MET 1.B 1 274 . 28.151 -1.905 -37.418 1.00 23.21 274 1.B 2038 ? 1 +ATOM S SD MET 1.B 1 274 . 28.847 -1.666 -35.770 1.00 22.62 274 1.B 2039 ? 1 +ATOM C CE MET 1.B 1 274 . 30.405 -0.886 -36.159 1.00 22.79 274 1.B 2040 ? 1 +ATOM N N ALA 1.B 1 275 . 27.566 -1.808 -41.701 1.00 23.72 275 1.B 2041 ? 1 +ATOM C CA ALA 1.B 1 275 . 28.206 -2.367 -42.893 1.00 28.75 275 1.B 2042 ? 1 +ATOM C C ALA 1.B 1 275 . 29.204 -3.461 -42.560 1.00 30.49 275 1.B 2043 ? 1 +ATOM O O ALA 1.B 1 275 . 30.363 -3.374 -42.965 1.00 34.00 275 1.B 2044 ? 1 +ATOM C CB ALA 1.B 1 275 . 28.959 -1.248 -43.616 1.00 26.53 275 1.B 2045 ? 1 +ATOM N N VAL 1.B 1 276 . 28.772 -4.465 -41.813 1.00 25.83 276 1.B 2046 ? 1 +ATOM C CA VAL 1.B 1 276 . 29.645 -5.588 -41.479 1.00 23.17 276 1.B 2047 ? 1 +ATOM C C VAL 1.B 1 276 . 29.657 -6.533 -42.678 1.00 23.91 276 1.B 2048 ? 1 +ATOM O O VAL 1.B 1 276 . 28.609 -6.961 -43.148 1.00 23.32 276 1.B 2049 ? 1 +ATOM C CB VAL 1.B 1 276 . 29.158 -6.295 -40.203 1.00 24.44 276 1.B 2050 ? 1 +ATOM C CG1 VAL 1.B 1 276 . 29.829 -7.641 -39.999 1.00 23.91 276 1.B 2051 ? 1 +ATOM C CG2 VAL 1.B 1 276 . 29.412 -5.379 -39.001 1.00 25.77 276 1.B 2052 ? 1 +ATOM N N ALA 1.B 1 277 . 30.838 -6.825 -43.220 1.00 31.30 277 1.B 2053 ? 1 +ATOM C CA ALA 1.B 1 277 . 30.960 -7.632 -44.429 1.00 27.65 277 1.B 2054 ? 1 +ATOM C C ALA 1.B 1 277 . 30.485 -9.064 -44.226 1.00 24.37 277 1.B 2055 ? 1 +ATOM O O ALA 1.B 1 277 . 29.776 -9.650 -45.051 1.00 27.36 277 1.B 2056 ? 1 +ATOM C CB ALA 1.B 1 277 . 32.399 -7.607 -44.929 1.00 28.08 277 1.B 2057 ? 1 +ATOM N N ARG 1.B 1 278 . 30.943 -9.670 -43.136 1.00 20.37 278 1.B 2058 ? 1 +ATOM C CA ARG 1.B 1 278 . 30.561 -11.041 -42.806 1.00 25.58 278 1.B 2059 ? 1 +ATOM C C ARG 1.B 1 278 . 30.393 -11.152 -41.293 1.00 24.99 278 1.B 2060 ? 1 +ATOM O O ARG 1.B 1 278 . 31.169 -10.503 -40.571 1.00 22.45 278 1.B 2061 ? 1 +ATOM C CB ARG 1.B 1 278 . 31.568 -12.069 -43.313 1.00 31.34 278 1.B 2062 ? 1 +ATOM C CG ARG 1.B 1 278 . 31.820 -12.020 -44.820 1.00 32.87 278 1.B 2063 ? 1 +ATOM C CD ARG 1.B 1 278 . 30.692 -12.677 -45.602 1.00 29.92 278 1.B 2064 ? 1 +ATOM N NE ARG 1.B 1 278 . 31.026 -12.772 -47.020 1.00 28.53 278 1.B 2065 ? 1 +ATOM C CZ ARG 1.B 1 278 . 30.299 -13.393 -47.938 1.00 33.13 278 1.B 2066 ? 1 +ATOM N NH1 ARG 1.B 1 278 . 29.170 -14.016 -47.626 1.00 28.68 278 1.B 2067 ? 1 +ATOM N NH2 ARG 1.B 1 278 . 30.692 -13.408 -49.206 1.00 29.53 278 1.B 2068 ? 1 +ATOM N N PRO 1.B 1 279 . 29.379 -11.847 -40.799 1.00 24.16 279 1.B 2069 ? 1 +ATOM C CA PRO 1.B 1 279 . 28.420 -12.605 -41.599 1.00 21.46 279 1.B 2070 ? 1 +ATOM C C PRO 1.B 1 279 . 27.385 -11.762 -42.330 1.00 25.12 279 1.B 2071 ? 1 +ATOM O O PRO 1.B 1 279 . 26.852 -10.774 -41.795 1.00 27.87 279 1.B 2072 ? 1 +ATOM C CB PRO 1.B 1 279 . 27.696 -13.447 -40.545 1.00 22.53 279 1.B 2073 ? 1 +ATOM C CG PRO 1.B 1 279 . 27.852 -12.744 -39.246 1.00 17.94 279 1.B 2074 ? 1 +ATOM C CD PRO 1.B 1 279 . 29.062 -11.878 -39.354 1.00 22.39 279 1.B 2075 ? 1 +ATOM N N ARG 1.B 1 280 . 27.060 -12.136 -43.576 1.00 20.83 280 1.B 2076 ? 1 +ATOM C CA ARG 1.B 1 280 . 25.855 -11.525 -44.162 1.00 22.42 280 1.B 2077 ? 1 +ATOM C C ARG 1.B 1 280 . 24.648 -12.147 -43.446 1.00 22.04 280 1.B 2078 ? 1 +ATOM O O ARG 1.B 1 280 . 24.806 -13.155 -42.745 1.00 19.92 280 1.B 2079 ? 1 +ATOM C CB ARG 1.B 1 280 . 25.724 -11.848 -45.638 1.00 23.19 280 1.B 2080 ? 1 +ATOM C CG ARG 1.B 1 280 . 26.992 -11.650 -46.478 1.00 31.56 280 1.B 2081 ? 1 +ATOM C CD ARG 1.B 1 280 . 26.606 -11.819 -47.946 1.00 31.17 280 1.B 2082 ? 1 +ATOM N NE ARG 1.B 1 280 . 27.705 -12.113 -48.853 1.00 40.59 280 1.B 2083 ? 1 +ATOM C CZ ARG 1.B 1 280 . 27.732 -11.641 -50.107 1.00 39.19 280 1.B 2084 ? 1 +ATOM N NH1 ARG 1.B 1 280 . 26.737 -10.886 -50.547 0.00 39.19 280 1.B 2085 ? 1 +ATOM N NH2 ARG 1.B 1 280 . 28.753 -11.934 -50.897 0.00 39.19 280 1.B 2086 ? 1 +ATOM N N ASP 1.B 1 281 . 23.471 -11.572 -43.651 1.00 23.71 281 1.B 2087 ? 1 +ATOM C CA ASP 1.B 1 281 . 22.305 -12.196 -43.000 1.00 26.48 281 1.B 2088 ? 1 +ATOM C C ASP 1.B 1 281 . 22.017 -13.575 -43.582 1.00 26.12 281 1.B 2089 ? 1 +ATOM O O ASP 1.B 1 281 . 21.319 -14.391 -42.978 1.00 18.51 281 1.B 2090 ? 1 +ATOM C CB ASP 1.B 1 281 . 21.114 -11.257 -43.166 1.00 27.41 281 1.B 2091 ? 1 +ATOM C CG ASP 1.B 1 281 . 21.391 -9.879 -42.593 1.00 31.40 281 1.B 2092 ? 1 +ATOM O OD1 ASP 1.B 1 281 . 22.387 -9.675 -41.866 1.00 25.95 281 1.B 2093 ? 1 +ATOM O OD2 ASP 1.B 1 281 . 20.593 -8.957 -42.865 1.00 36.66 281 1.B 2094 ? 1 +ATOM N N THR 1.B 1 282 . 22.590 -13.895 -44.749 1.00 23.74 282 1.B 2095 ? 1 +ATOM C CA THR 1.B 1 282 . 22.425 -15.212 -45.362 1.00 20.88 282 1.B 2096 ? 1 +ATOM C C THR 1.B 1 282 . 23.542 -16.175 -44.991 1.00 19.60 282 1.B 2097 ? 1 +ATOM O O THR 1.B 1 282 . 23.534 -17.347 -45.391 1.00 21.33 282 1.B 2098 ? 1 +ATOM C CB THR 1.B 1 282 . 22.389 -15.046 -46.903 1.00 25.48 282 1.B 2099 ? 1 +ATOM O OG1 THR 1.B 1 282 . 23.523 -14.257 -47.319 1.00 26.92 282 1.B 2100 ? 1 +ATOM C CG2 THR 1.B 1 282 . 21.199 -14.183 -47.317 1.00 27.20 282 1.B 2101 ? 1 +ATOM N N ASP 1.B 1 283 . 24.515 -15.737 -44.198 1.00 17.23 283 1.B 2102 ? 1 +ATOM C CA ASP 1.B 1 283 . 25.607 -16.589 -43.748 1.00 19.47 283 1.B 2103 ? 1 +ATOM C C ASP 1.B 1 283 . 25.186 -17.233 -42.421 1.00 22.17 283 1.B 2104 ? 1 +ATOM O O ASP 1.B 1 283 . 25.765 -16.990 -41.361 1.00 20.62 283 1.B 2105 ? 1 +ATOM C CB ASP 1.B 1 283 . 26.916 -15.800 -43.572 1.00 22.28 283 1.B 2106 ? 1 +ATOM C CG ASP 1.B 1 283 . 27.516 -15.329 -44.887 1.00 27.82 283 1.B 2107 ? 1 +ATOM O OD1 ASP 1.B 1 283 . 27.279 -15.976 -45.933 1.00 25.79 283 1.B 2108 ? 1 +ATOM O OD2 ASP 1.B 1 283 . 28.178 -14.275 -44.927 1.00 28.24 283 1.B 2109 ? 1 +ATOM N N CYS 1.B 1 284 . 24.114 -18.020 -42.496 1.00 22.51 284 1.B 2110 ? 1 +ATOM C CA CYS 1.B 1 284 . 23.522 -18.687 -41.348 1.00 21.85 284 1.B 2111 ? 1 +ATOM C C CYS 1.B 1 284 . 24.569 -19.438 -40.520 1.00 27.52 284 1.B 2112 ? 1 +ATOM O O CYS 1.B 1 284 . 24.639 -19.242 -39.291 1.00 20.37 284 1.B 2113 ? 1 +ATOM C CB CYS 1.B 1 284 . 22.418 -19.648 -41.786 1.00 20.40 284 1.B 2114 ? 1 +ATOM S SG CYS 1.B 1 284 . 21.400 -19.116 -43.188 1.00 20.97 284 1.B 2115 ? 1 +ATOM N N THR 1.B 1 285 . 25.358 -20.308 -41.174 1.00 18.68 285 1.B 2116 ? 1 +ATOM C CA THR 1.B 1 285 . 26.244 -21.180 -40.418 1.00 16.07 285 1.B 2117 ? 1 +ATOM C C THR 1.B 1 285 . 27.370 -20.410 -39.742 1.00 17.38 285 1.B 2118 ? 1 +ATOM O O THR 1.B 1 285 . 28.044 -20.998 -38.892 1.00 24.12 285 1.B 2119 ? 1 +ATOM C CB THR 1.B 1 285 . 26.892 -22.264 -41.319 1.00 19.20 285 1.B 2120 ? 1 +ATOM O OG1 THR 1.B 1 285 . 27.416 -21.632 -42.485 1.00 18.73 285 1.B 2121 ? 1 +ATOM C CG2 THR 1.B 1 285 . 25.796 -23.228 -41.763 1.00 22.98 285 1.B 2122 ? 1 +ATOM N N THR 1.B 1 286 . 27.566 -19.164 -40.126 1.00 19.94 286 1.B 2123 ? 1 +ATOM C CA THR 1.B 1 286 . 28.635 -18.338 -39.546 1.00 21.73 286 1.B 2124 ? 1 +ATOM C C THR 1.B 1 286 . 28.288 -17.982 -38.108 1.00 25.27 286 1.B 2125 ? 1 +ATOM O O THR 1.B 1 286 . 29.143 -18.010 -37.210 1.00 22.03 286 1.B 2126 ? 1 +ATOM C CB THR 1.B 1 286 . 28.872 -17.105 -40.417 1.00 30.02 286 1.B 2127 ? 1 +ATOM O OG1 THR 1.B 1 286 . 29.429 -17.560 -41.671 1.00 27.84 286 1.B 2128 ? 1 +ATOM C CG2 THR 1.B 1 286 . 29.913 -16.185 -39.787 1.00 38.16 286 1.B 2129 ? 1 +ATOM N N CYS 1.B 1 287 . 26.977 -17.805 -37.873 1.00 21.66 287 1.B 2130 ? 1 +ATOM C CA CYS 1.B 1 287 . 26.561 -17.500 -36.509 1.00 19.83 287 1.B 2131 ? 1 +ATOM C C CYS 1.B 1 287 . 26.197 -18.735 -35.712 1.00 21.75 287 1.B 2132 ? 1 +ATOM O O CYS 1.B 1 287 . 26.248 -18.696 -34.482 1.00 20.56 287 1.B 2133 ? 1 +ATOM C CB CYS 1.B 1 287 . 25.313 -16.603 -36.501 1.00 17.39 287 1.B 2134 ? 1 +ATOM S SG CYS 1.B 1 287 . 25.700 -14.939 -37.085 1.00 21.33 287 1.B 2135 ? 1 +ATOM N N HIS 1.B 1 288 . 25.754 -19.776 -36.416 1.00 20.19 288 1.B 2136 ? 1 +ATOM C CA HIS 1.B 1 288 . 25.421 -21.017 -35.715 1.00 17.28 288 1.B 2137 ? 1 +ATOM C C HIS 1.B 1 288 . 25.631 -22.183 -36.678 1.00 23.10 288 1.B 2138 ? 1 +ATOM O O HIS 1.B 1 288 . 24.989 -22.222 -37.724 1.00 20.52 288 1.B 2139 ? 1 +ATOM C CB HIS 1.B 1 288 . 23.986 -21.053 -35.185 1.00 16.17 288 1.B 2140 ? 1 +ATOM C CG HIS 1.B 1 288 . 22.951 -20.394 -36.044 1.00 18.93 288 1.B 2141 ? 1 +ATOM N ND1 HIS 1.B 1 288 . 22.633 -20.765 -37.330 1.00 19.41 288 1.B 2142 ? 1 +ATOM C CD2 HIS 1.B 1 288 . 22.085 -19.398 -35.748 1.00 16.87 288 1.B 2143 ? 1 +ATOM C CE1 HIS 1.B 1 288 . 21.640 -20.006 -37.798 1.00 20.30 288 1.B 2144 ? 1 +ATOM N NE2 HIS 1.B 1 288 . 21.307 -19.148 -36.851 1.00 19.20 288 1.B 2145 ? 1 +ATOM N N LYS 1.B 1 289 . 26.564 -23.075 -36.351 1.00 24.93 289 1.B 2146 ? 1 +ATOM C CA LYS 1.B 1 289 . 26.832 -24.139 -37.327 1.00 27.52 289 1.B 2147 ? 1 +ATOM C C LYS 1.B 1 289 . 25.655 -25.103 -37.377 1.00 25.73 289 1.B 2148 ? 1 +ATOM O O LYS 1.B 1 289 . 24.937 -25.308 -36.388 1.00 22.47 289 1.B 2149 ? 1 +ATOM C CB LYS 1.B 1 289 . 28.122 -24.864 -36.964 1.00 25.38 289 1.B 2150 ? 1 +ATOM C CG LYS 1.B 1 289 . 29.371 -23.988 -36.978 1.00 27.10 289 1.B 2151 ? 1 +ATOM C CD LYS 1.B 1 289 . 30.597 -24.780 -36.555 0.00 27.10 289 1.B 2152 ? 1 +ATOM C CE LYS 1.B 1 289 . 31.867 -23.961 -36.717 0.00 27.10 289 1.B 2153 ? 1 +ATOM N NZ LYS 1.B 1 289 . 33.076 -24.722 -36.298 0.00 27.10 289 1.B 2154 ? 1 +ATOM N N ALA 1.B 1 290 . 25.476 -25.749 -38.525 1.00 21.68 290 1.B 2155 ? 1 +ATOM C CA ALA 1.B 1 290 . 24.412 -26.751 -38.620 1.00 24.16 290 1.B 2156 ? 1 +ATOM C C ALA 1.B 1 290 . 24.635 -27.832 -37.552 1.00 31.69 290 1.B 2157 ? 1 +ATOM O O ALA 1.B 1 290 . 25.794 -28.141 -37.278 1.00 29.99 290 1.B 2158 ? 1 +ATOM C CB ALA 1.B 1 290 . 24.422 -27.448 -39.976 1.00 32.16 290 1.B 2159 ? 1 +ATOM N N ALA 1.B 1 291 . 23.530 -28.316 -37.005 1.00 34.20 291 1.B 2160 ? 1 +ATOM C CA ALA 1.B 1 291 . 23.542 -29.343 -35.968 1.00 38.87 291 1.B 2161 ? 1 +ATOM C C ALA 1.B 1 291 . 24.008 -30.658 -36.593 1.00 44.00 291 1.B 2162 ? 1 +ATOM O O ALA 1.B 1 291 . 23.612 -30.955 -37.723 1.00 32.76 291 1.B 2163 ? 1 +ATOM C CB ALA 1.B 1 291 . 22.157 -29.526 -35.369 1.00 41.45 291 1.B 2164 ? 1 +ATOM N N ALA 1.B 1 292 . 24.842 -31.405 -35.875 1.00 48.88 292 1.B 2165 ? 1 +ATOM C CA ALA 1.B 1 292 . 25.281 -32.679 -36.459 1.00 55.14 292 1.B 2166 ? 1 +ATOM C C ALA 1.B 1 292 . 24.142 -33.694 -36.376 1.00 57.50 292 1.B 2167 ? 1 +ATOM O O ALA 1.B 1 292 . 23.793 -34.296 -37.398 1.00 73.92 292 1.B 2168 ? 1 +ATOM C CB ALA 1.B 1 292 . 26.552 -33.168 -35.793 1.00 59.10 292 1.B 2169 ? 1 +ATOM O OXT ALA 1.B 1 292 . 23.581 -33.839 -35.266 1.00 54.83 292 1.B 2170 ? 1 +HETATM O O HOH 1.AA 2 . . 19.076 6.913 -29.916 1.00 23.73 65 1.AA 2171 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.B 1 ALA 1 1.B 1 ? +1.B 1 ALA 2 1.B 2 ? +1.B 1 LEU 3 1.B 3 ? +1.B 1 GLU 4 1.B 4 ? +1.B 1 PRO 5 1.B 5 ? +1.B 1 THR 6 1.B 6 ? +1.B 1 ASP 7 1.B 7 ? +1.B 1 SER 8 1.B 8 ? +1.B 1 GLY 9 1.B 9 ? +1.B 1 ALA 10 1.B 10 ? +1.B 1 PRO 11 1.B 11 ? +1.B 1 SER 12 1.B 12 ? +1.B 1 ALA 13 1.B 13 ? +1.B 1 ILE 14 1.B 14 ? +1.B 1 VAL 15 1.B 15 ? +1.B 1 MET 16 1.B 16 ? +1.B 1 PHE 17 1.B 17 ? +1.B 1 PRO 18 1.B 18 ? +1.B 1 VAL 19 1.B 19 ? +1.B 1 GLY 20 1.B 20 ? +1.B 1 GLU 21 1.B 21 ? +1.B 1 LYS 22 1.B 22 ? +1.B 1 PRO 23 1.B 23 ? +1.B 1 ASN 24 1.B 24 ? +1.B 1 PRO 25 1.B 25 ? +1.B 1 LYS 26 1.B 26 ? +1.B 1 GLY 27 1.B 27 ? +1.B 1 ALA 28 1.B 28 ? +1.B 1 ALA 29 1.B 29 ? +1.B 1 MET 30 1.B 30 ? +1.B 1 LYS 31 1.B 31 ? +1.B 1 PRO 32 1.B 32 ? +1.B 1 VAL 33 1.B 33 ? +1.B 1 VAL 34 1.B 34 ? +1.B 1 PHE 35 1.B 35 ? +1.B 1 ASN 36 1.B 36 ? +1.B 1 HIS 37 1.B 37 ? +1.B 1 LEU 38 1.B 38 ? +1.B 1 ILE 39 1.B 39 ? +1.B 1 HIS 40 1.B 40 ? +1.B 1 GLU 41 1.B 41 ? +1.B 1 LYS 42 1.B 42 ? +1.B 1 LYS 43 1.B 43 ? +1.B 1 ILE 44 1.B 44 ? +1.B 1 ALA 45 1.B 45 ? +1.B 1 ASP 46 1.B 46 ? +1.B 1 CYS 47 1.B 47 ? +1.B 1 GLU 48 1.B 48 ? +1.B 1 THR 49 1.B 49 ? +1.B 1 CYS 50 1.B 50 ? +1.B 1 HIS 51 1.B 51 ? +1.B 1 HIS 52 1.B 52 ? +1.B 1 THR 53 1.B 53 ? +1.B 1 GLY 54 1.B 54 ? +1.B 1 ASP 55 1.B 55 ? +1.B 1 PRO 56 1.B 56 ? +1.B 1 VAL 57 1.B 57 ? +1.B 1 SER 58 1.B 58 ? +1.B 1 CYS 59 1.B 59 ? +1.B 1 SER 60 1.B 60 ? +1.B 1 THR 61 1.B 61 ? +1.B 1 CYS 62 1.B 62 ? +1.B 1 HIS 63 1.B 63 ? +1.B 1 THR 64 1.B 64 ? +1.B 1 VAL 65 1.B 65 ? +1.B 1 GLU 66 1.B 66 ? +1.B 1 GLY 67 1.B 67 ? +1.B 1 LYS 68 1.B 68 ? +1.B 1 ALA 69 1.B 69 ? +1.B 1 GLU 70 1.B 70 ? +1.B 1 GLY 71 1.B 71 ? +1.B 1 ASP 72 1.B 72 ? +1.B 1 TYR 73 1.B 73 ? +1.B 1 ILE 74 1.B 74 ? +1.B 1 THR 75 1.B 75 ? +1.B 1 LEU 76 1.B 76 ? +1.B 1 ASP 77 1.B 77 ? +1.B 1 ARG 78 1.B 78 ? +1.B 1 ALA 79 1.B 79 ? +1.B 1 MET 80 1.B 80 ? +1.B 1 HIS 81 1.B 81 ? +1.B 1 ALA 82 1.B 82 ? +1.B 1 THR 83 1.B 83 ? +1.B 1 ASP 84 1.B 84 ? +1.B 1 ILE 85 1.B 85 ? +1.B 1 ALA 86 1.B 86 ? +1.B 1 ALA 87 1.B 87 ? +1.B 1 ARG 88 1.B 88 ? +1.B 1 ALA 89 1.B 89 ? +1.B 1 LYS 90 1.B 90 ? +1.B 1 GLY 91 1.B 91 ? +1.B 1 ASN 92 1.B 92 ? +1.B 1 THR 93 1.B 93 ? +1.B 1 PRO 94 1.B 94 ? +1.B 1 THR 95 1.B 95 ? +1.B 1 SER 96 1.B 96 ? +1.B 1 CYS 97 1.B 97 ? +1.B 1 VAL 98 1.B 98 ? +1.B 1 SER 99 1.B 99 ? +1.B 1 CYS 100 1.B 100 ? +1.B 1 HIS 101 1.B 101 ? +1.B 1 GLN 102 1.B 102 ? +1.B 1 SER 103 1.B 103 ? +1.B 1 GLU 104 1.B 104 ? +1.B 1 THR 105 1.B 105 ? +1.B 1 LYS 106 1.B 106 ? +1.B 1 GLU 107 1.B 107 ? +1.B 1 ARG 108 1.B 108 ? +1.B 1 ARG 109 1.B 109 ? +1.B 1 GLU 110 1.B 110 ? +1.B 1 CYS 111 1.B 111 ? +1.B 1 ALA 112 1.B 112 ? +1.B 1 GLY 113 1.B 113 ? +1.B 1 CYS 114 1.B 114 ? +1.B 1 HIS 115 1.B 115 ? +1.B 1 ALA 116 1.B 116 ? +1.B 1 ILE 117 1.B 117 ? +1.B 1 THR 118 1.B 118 ? +1.B 1 THR 119 1.B 119 ? +1.B 1 PRO 120 1.B 120 ? +1.B 1 LYS 121 1.B 121 ? +1.B 1 ASP 122 1.B 122 ? +1.B 1 ASP 123 1.B 123 ? +1.B 1 GLU 124 1.B 124 ? +1.B 1 ALA 125 1.B 125 ? +1.B 1 TRP 126 1.B 126 ? +1.B 1 CYS 127 1.B 127 ? +1.B 1 ALA 128 1.B 128 ? +1.B 1 THR 129 1.B 129 ? +1.B 1 CYS 130 1.B 130 ? +1.B 1 HIS 131 1.B 131 ? +1.B 1 ASP 132 1.B 132 ? +1.B 1 ILE 133 1.B 133 ? +1.B 1 THR 134 1.B 134 ? +1.B 1 PRO 135 1.B 135 ? +1.B 1 SER 136 1.B 136 ? +1.B 1 MET 137 1.B 137 ? +1.B 1 THR 138 1.B 138 ? +1.B 1 PRO 139 1.B 139 ? +1.B 1 SER 140 1.B 140 ? +1.B 1 GLU 141 1.B 141 ? +1.B 1 MET 142 1.B 142 ? +1.B 1 GLN 143 1.B 143 ? +1.B 1 LYS 144 1.B 144 ? +1.B 1 GLY 145 1.B 145 ? +1.B 1 ILE 146 1.B 146 ? +1.B 1 ALA 147 1.B 147 ? +1.B 1 GLY 148 1.B 148 ? +1.B 1 THR 149 1.B 149 ? +1.B 1 LEU 150 1.B 150 ? +1.B 1 LEU 151 1.B 151 ? +1.B 1 PRO 152 1.B 152 ? +1.B 1 GLY 153 1.B 153 ? +1.B 1 ASP 154 1.B 154 ? +1.B 1 ASN 155 1.B 155 ? +1.B 1 GLU 156 1.B 156 ? +1.B 1 ALA 157 1.B 157 ? +1.B 1 LEU 158 1.B 158 ? +1.B 1 ALA 159 1.B 159 ? +1.B 1 ALA 160 1.B 160 ? +1.B 1 GLU 161 1.B 161 ? +1.B 1 THR 162 1.B 162 ? +1.B 1 VAL 163 1.B 163 ? +1.B 1 LEU 164 1.B 164 ? +1.B 1 ALA 165 1.B 165 ? +1.B 1 GLU 166 1.B 166 ? +1.B 1 ALA 167 1.B 167 ? +1.B 1 THR 168 1.B 168 ? +1.B 1 VAL 169 1.B 169 ? +1.B 1 ALA 170 1.B 170 ? +1.B 1 PRO 171 1.B 171 ? +1.B 1 VAL 172 1.B 172 ? +1.B 1 SER 173 1.B 173 ? +1.B 1 PRO 174 1.B 174 ? +1.B 1 MET 175 1.B 175 ? +1.B 1 LEU 176 1.B 176 ? +1.B 1 ALA 177 1.B 177 ? +1.B 1 PRO 178 1.B 178 ? +1.B 1 TYR 179 1.B 179 ? +1.B 1 LYS 180 1.B 180 ? +1.B 1 VAL 181 1.B 181 ? +1.B 1 VAL 182 1.B 182 ? +1.B 1 ILE 183 1.B 183 ? +1.B 1 ASP 184 1.B 184 ? +1.B 1 ALA 185 1.B 185 ? +1.B 1 LEU 186 1.B 186 ? +1.B 1 ALA 187 1.B 187 ? +1.B 1 ASP 188 1.B 188 ? +1.B 1 LYS 189 1.B 189 ? +1.B 1 TYR 190 1.B 190 ? +1.B 1 GLU 191 1.B 191 ? +1.B 1 PRO 192 1.B 192 ? +1.B 1 SER 193 1.B 193 ? +1.B 1 ASP 194 1.B 194 ? +1.B 1 PHE 195 1.B 195 ? +1.B 1 THR 196 1.B 196 ? +1.B 1 HIS 197 1.B 197 ? +1.B 1 ARG 198 1.B 198 ? +1.B 1 ARG 199 1.B 199 ? +1.B 1 HIS 200 1.B 200 ? +1.B 1 LEU 201 1.B 201 ? +1.B 1 THR 202 1.B 202 ? +1.B 1 SER 203 1.B 203 ? +1.B 1 LEU 204 1.B 204 ? +1.B 1 MET 205 1.B 205 ? +1.B 1 GLU 206 1.B 206 ? +1.B 1 SER 207 1.B 207 ? +1.B 1 ILE 208 1.B 208 ? +1.B 1 LYS 209 1.B 209 ? +1.B 1 ASP 210 1.B 210 ? +1.B 1 ASP 211 1.B 211 ? +1.B 1 LYS 212 1.B 212 ? +1.B 1 LEU 213 1.B 213 ? +1.B 1 ALA 214 1.B 214 ? +1.B 1 GLN 215 1.B 215 ? +1.B 1 ALA 216 1.B 216 ? +1.B 1 PHE 217 1.B 217 ? +1.B 1 HIS 218 1.B 218 ? +1.B 1 ASP 219 1.B 219 ? +1.B 1 LYS 220 1.B 220 ? +1.B 1 PRO 221 1.B 221 ? +1.B 1 GLU 222 1.B 222 ? +1.B 1 ILE 223 1.B 223 ? +1.B 1 LEU 224 1.B 224 ? +1.B 1 CYS 225 1.B 225 ? +1.B 1 ALA 226 1.B 226 ? +1.B 1 THR 227 1.B 227 ? +1.B 1 CYS 228 1.B 228 ? +1.B 1 HIS 229 1.B 229 ? +1.B 1 HIS 230 1.B 230 ? +1.B 1 ARG 231 1.B 231 ? +1.B 1 SER 232 1.B 232 ? +1.B 1 PRO 233 1.B 233 ? +1.B 1 LEU 234 1.B 234 ? +1.B 1 SER 235 1.B 235 ? +1.B 1 LEU 236 1.B 236 ? +1.B 1 THR 237 1.B 237 ? +1.B 1 PRO 238 1.B 238 ? +1.B 1 PRO 239 1.B 239 ? +1.B 1 LYS 240 1.B 240 ? +1.B 1 CYS 241 1.B 241 ? +1.B 1 GLY 242 1.B 242 ? +1.B 1 SER 243 1.B 243 ? +1.B 1 CYS 244 1.B 244 ? +1.B 1 HIS 245 1.B 245 ? +1.B 1 THR 246 1.B 246 ? +1.B 1 LYS 247 1.B 247 ? +1.B 1 GLU 248 1.B 248 ? +1.B 1 ILE 249 1.B 249 ? +1.B 1 ASP 250 1.B 250 ? +1.B 1 ALA 251 1.B 251 ? +1.B 1 ALA 252 1.B 252 ? +1.B 1 ASP 253 1.B 253 ? +1.B 1 PRO 254 1.B 254 ? +1.B 1 GLY 255 1.B 255 ? +1.B 1 ARG 256 1.B 256 ? +1.B 1 PRO 257 1.B 257 ? +1.B 1 ASN 258 1.B 258 ? +1.B 1 LEU 259 1.B 259 ? +1.B 1 MET 260 1.B 260 ? +1.B 1 ALA 261 1.B 261 ? +1.B 1 ALA 262 1.B 262 ? +1.B 1 TYR 263 1.B 263 ? +1.B 1 HIS 264 1.B 264 ? +1.B 1 LEU 265 1.B 265 ? +1.B 1 GLU 266 1.B 266 ? +1.B 1 CYS 267 1.B 267 ? +1.B 1 MET 268 1.B 268 ? +1.B 1 GLY 269 1.B 269 ? +1.B 1 CYS 270 1.B 270 ? +1.B 1 HIS 271 1.B 271 ? +1.B 1 LYS 272 1.B 272 ? +1.B 1 GLY 273 1.B 273 ? +1.B 1 MET 274 1.B 274 ? +1.B 1 ALA 275 1.B 275 ? +1.B 1 VAL 276 1.B 276 ? +1.B 1 ALA 277 1.B 277 ? +1.B 1 ARG 278 1.B 278 ? +1.B 1 PRO 279 1.B 279 ? +1.B 1 ARG 280 1.B 280 ? +1.B 1 ASP 281 1.B 281 ? +1.B 1 THR 282 1.B 282 ? +1.B 1 ASP 283 1.B 283 ? +1.B 1 CYS 284 1.B 284 ? +1.B 1 THR 285 1.B 285 ? +1.B 1 THR 286 1.B 286 ? +1.B 1 CYS 287 1.B 287 ? +1.B 1 HIS 288 1.B 288 ? +1.B 1 LYS 289 1.B 289 ? +1.B 1 ALA 290 1.B 290 ? +1.B 1 ALA 291 1.B 291 ? +1.B 1 ALA 292 1.B 292 ? +# diff --git a/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/sequences.fasta b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/sequences.fasta new file mode 100644 index 000000000..5880a1330 --- /dev/null +++ b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/sequences.fasta @@ -0,0 +1,2 @@ +>1.B +AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIADCETCHHTGDPVSCSTCHTVEGKAEGDYITLDRAMHATDIAARAKGNTPTSCVSCHQSETKERRECAGCHAITTPKDDEAWCATCHDITPSMTPSEMQKGIAGTLLPGDNEALAAETVLAEATVAPVSPMLAPYKVVIDALADKYEPSDFTHRRHLTSLMESIKDDKLAQAFHDKPEILCATCHHRSPLSLTPPKCGSCHTKEIDAADPGRPNLMAAYHLECMGCHKGMAVARPRDTDCTTCHKAAA diff --git a/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/system.cif b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/system.cif new file mode 100644 index 000000000..6e7a73406 --- /dev/null +++ b/tests/test_data/reconstructed_systems/19hc__1__1.B__1.T/system.cif @@ -0,0 +1,2892 @@ +data_19hc__1__1.B__1.T +loop_ +_entity.id +_entity.type +1 polymer +2 non-polymer +3 water +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIADCETCHHTGDPVSCSTCHTVEGKAEGDYITLDRAMHATDIAARAKGNTPTSCVSCHQSETKERRECAGCHAITTPKDDEAWCATCHDITPSMTPSEMQKGIAGTLLPGDNEALAAETVLAEATVAPVSPMLAPYKVVIDALADKYEPSDFTHRRHLTSLMESIKDDKLAQAFHDKPEILCATCHHRSPLSLTPPKCGSCHTKEIDAADPGRPNLMAAYHLECMGCHKGMAVARPRDTDCTTCHKAAA AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIADCETCHHTGDPVSCSTCHTVEGKAEGDYITLDRAMHATDIAARAKGNTPTSCVSCHQSETKERRECAGCHAITTPKDDEAWCATCHDITPSMTPSEMQKGIAGTLLPGDNEALAAETVLAEATVAPVSPMLAPYKVVIDALADKYEPSDFTHRRHLTSLMESIKDDKLAQAFHDKPEILCATCHHRSPLSLTPPKCGSCHTKEIDAADPGRPNLMAAYHLECMGCHKGMAVARPRDTDCTTCHKAAA +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ALA 2 n +1 LEU 3 n +1 GLU 4 n +1 PRO 5 n +1 THR 6 n +1 ASP 7 n +1 SER 8 n +1 GLY 9 n +1 ALA 10 n +1 PRO 11 n +1 SER 12 n +1 ALA 13 n +1 ILE 14 n +1 VAL 15 n +1 MET 16 n +1 PHE 17 n +1 PRO 18 n +1 VAL 19 n +1 GLY 20 n +1 GLU 21 n +1 LYS 22 n +1 PRO 23 n +1 ASN 24 n +1 PRO 25 n +1 LYS 26 n +1 GLY 27 n +1 ALA 28 n +1 ALA 29 n +1 MET 30 n +1 LYS 31 n +1 PRO 32 n +1 VAL 33 n +1 VAL 34 n +1 PHE 35 n +1 ASN 36 n +1 HIS 37 n +1 LEU 38 n +1 ILE 39 n +1 HIS 40 n +1 GLU 41 n +1 LYS 42 n +1 LYS 43 n +1 ILE 44 n +1 ALA 45 n +1 ASP 46 n +1 CYS 47 n +1 GLU 48 n +1 THR 49 n +1 CYS 50 n +1 HIS 51 n +1 HIS 52 n +1 THR 53 n +1 GLY 54 n +1 ASP 55 n +1 PRO 56 n +1 VAL 57 n +1 SER 58 n +1 CYS 59 n +1 SER 60 n +1 THR 61 n +1 CYS 62 n +1 HIS 63 n +1 THR 64 n +1 VAL 65 n +1 GLU 66 n +1 GLY 67 n +1 LYS 68 n +1 ALA 69 n +1 GLU 70 n +1 GLY 71 n +1 ASP 72 n +1 TYR 73 n +1 ILE 74 n +1 THR 75 n +1 LEU 76 n +1 ASP 77 n +1 ARG 78 n +1 ALA 79 n +1 MET 80 n +1 HIS 81 n +1 ALA 82 n +1 THR 83 n +1 ASP 84 n +1 ILE 85 n +1 ALA 86 n +1 ALA 87 n +1 ARG 88 n +1 ALA 89 n +1 LYS 90 n +1 GLY 91 n +1 ASN 92 n +1 THR 93 n +1 PRO 94 n +1 THR 95 n +1 SER 96 n +1 CYS 97 n +1 VAL 98 n +1 SER 99 n +1 CYS 100 n +1 HIS 101 n +1 GLN 102 n +1 SER 103 n +1 GLU 104 n +1 THR 105 n +1 LYS 106 n +1 GLU 107 n +1 ARG 108 n +1 ARG 109 n +1 GLU 110 n +1 CYS 111 n +1 ALA 112 n +1 GLY 113 n +1 CYS 114 n +1 HIS 115 n +1 ALA 116 n +1 ILE 117 n +1 THR 118 n +1 THR 119 n +1 PRO 120 n +1 LYS 121 n +1 ASP 122 n +1 ASP 123 n +1 GLU 124 n +1 ALA 125 n +1 TRP 126 n +1 CYS 127 n +1 ALA 128 n +1 THR 129 n +1 CYS 130 n +1 HIS 131 n +1 ASP 132 n +1 ILE 133 n +1 THR 134 n +1 PRO 135 n +1 SER 136 n +1 MET 137 n +1 THR 138 n +1 PRO 139 n +1 SER 140 n +1 GLU 141 n +1 MET 142 n +1 GLN 143 n +1 LYS 144 n +1 GLY 145 n +1 ILE 146 n +1 ALA 147 n +1 GLY 148 n +1 THR 149 n +1 LEU 150 n +1 LEU 151 n +1 PRO 152 n +1 GLY 153 n +1 ASP 154 n +1 ASN 155 n +1 GLU 156 n +1 ALA 157 n +1 LEU 158 n +1 ALA 159 n +1 ALA 160 n +1 GLU 161 n +1 THR 162 n +1 VAL 163 n +1 LEU 164 n +1 ALA 165 n +1 GLU 166 n +1 ALA 167 n +1 THR 168 n +1 VAL 169 n +1 ALA 170 n +1 PRO 171 n +1 VAL 172 n +1 SER 173 n +1 PRO 174 n +1 MET 175 n +1 LEU 176 n +1 ALA 177 n +1 PRO 178 n +1 TYR 179 n +1 LYS 180 n +1 VAL 181 n +1 VAL 182 n +1 ILE 183 n +1 ASP 184 n +1 ALA 185 n +1 LEU 186 n +1 ALA 187 n +1 ASP 188 n +1 LYS 189 n +1 TYR 190 n +1 GLU 191 n +1 PRO 192 n +1 SER 193 n +1 ASP 194 n +1 PHE 195 n +1 THR 196 n +1 HIS 197 n +1 ARG 198 n +1 ARG 199 n +1 HIS 200 n +1 LEU 201 n +1 THR 202 n +1 SER 203 n +1 LEU 204 n +1 MET 205 n +1 GLU 206 n +1 SER 207 n +1 ILE 208 n +1 LYS 209 n +1 ASP 210 n +1 ASP 211 n +1 LYS 212 n +1 LEU 213 n +1 ALA 214 n +1 GLN 215 n +1 ALA 216 n +1 PHE 217 n +1 HIS 218 n +1 ASP 219 n +1 LYS 220 n +1 PRO 221 n +1 GLU 222 n +1 ILE 223 n +1 LEU 224 n +1 CYS 225 n +1 ALA 226 n +1 THR 227 n +1 CYS 228 n +1 HIS 229 n +1 HIS 230 n +1 ARG 231 n +1 SER 232 n +1 PRO 233 n +1 LEU 234 n +1 SER 235 n +1 LEU 236 n +1 THR 237 n +1 PRO 238 n +1 PRO 239 n +1 LYS 240 n +1 CYS 241 n +1 GLY 242 n +1 SER 243 n +1 CYS 244 n +1 HIS 245 n +1 THR 246 n +1 LYS 247 n +1 GLU 248 n +1 ILE 249 n +1 ASP 250 n +1 ALA 251 n +1 ALA 252 n +1 ASP 253 n +1 PRO 254 n +1 GLY 255 n +1 ARG 256 n +1 PRO 257 n +1 ASN 258 n +1 LEU 259 n +1 MET 260 n +1 ALA 261 n +1 ALA 262 n +1 TYR 263 n +1 HIS 264 n +1 LEU 265 n +1 GLU 266 n +1 CYS 267 n +1 MET 268 n +1 GLY 269 n +1 CYS 270 n +1 HIS 271 n +1 LYS 272 n +1 GLY 273 n +1 MET 274 n +1 ALA 275 n +1 VAL 276 n +1 ALA 277 n +1 ARG 278 n +1 PRO 279 n +1 ARG 280 n +1 ASP 281 n +1 THR 282 n +1 ASP 283 n +1 CYS 284 n +1 THR 285 n +1 THR 286 n +1 CYS 287 n +1 HIS 288 n +1 LYS 289 n +1 ALA 290 n +1 ALA 291 n +1 ALA 292 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HEM NON-POLYMER "PROTOPORPHYRIN IX CONTAINING FE" +HIS "L-PEPTIDE LINKING" HISTIDINE +HOH NON-POLYMER WATER +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.B 1 +1.T 2 +1.AA 3 +# +# +loop_ +_atom_type.symbol +C +FE +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N ALA 1.B 1 1 . 37.305 31.495 -13.722 1.00 49.15 1 1.B 0 ? 1 +ATOM C CA ALA 1.B 1 1 . 38.199 31.013 -14.769 1.00 43.14 1 1.B 1 ? 1 +ATOM C C ALA 1.B 1 1 . 37.576 31.173 -16.147 1.00 37.99 1 1.B 2 ? 1 +ATOM O O ALA 1.B 1 1 . 36.360 31.294 -16.294 1.00 49.40 1 1.B 3 ? 1 +ATOM C CB ALA 1.B 1 1 . 38.615 29.575 -14.507 1.00 33.72 1 1.B 4 ? 1 +ATOM N N ALA 1.B 1 2 . 38.424 31.221 -17.171 1.00 29.22 2 1.B 5 ? 1 +ATOM C CA ALA 1.B 1 2 . 37.977 31.388 -18.539 1.00 24.71 2 1.B 6 ? 1 +ATOM C C ALA 1.B 1 2 . 38.425 30.220 -19.416 1.00 26.65 2 1.B 7 ? 1 +ATOM O O ALA 1.B 1 2 . 39.418 29.523 -19.151 1.00 19.62 2 1.B 8 ? 1 +ATOM C CB ALA 1.B 1 2 . 38.466 32.713 -19.112 1.00 33.06 2 1.B 9 ? 1 +ATOM N N LEU 1.B 1 3 . 37.631 29.997 -20.456 1.00 17.58 3 1.B 10 ? 1 +ATOM C CA LEU 1.B 1 3 . 37.798 28.901 -21.385 1.00 16.77 3 1.B 11 ? 1 +ATOM C C LEU 1.B 1 3 . 38.647 29.297 -22.587 1.00 15.56 3 1.B 12 ? 1 +ATOM O O LEU 1.B 1 3 . 38.980 30.481 -22.757 1.00 16.44 3 1.B 13 ? 1 +ATOM C CB LEU 1.B 1 3 . 36.429 28.354 -21.864 1.00 16.99 3 1.B 14 ? 1 +ATOM C CG LEU 1.B 1 3 . 35.419 28.042 -20.765 1.00 16.42 3 1.B 15 ? 1 +ATOM C CD1 LEU 1.B 1 3 . 34.070 27.600 -21.346 1.00 17.52 3 1.B 16 ? 1 +ATOM C CD2 LEU 1.B 1 3 . 35.899 26.946 -19.803 1.00 16.16 3 1.B 17 ? 1 +ATOM N N GLU 1.B 1 4 . 38.954 28.287 -23.389 1.00 14.87 4 1.B 18 ? 1 +ATOM C CA GLU 1.B 1 4 . 39.763 28.491 -24.584 1.00 18.21 4 1.B 19 ? 1 +ATOM C C GLU 1.B 1 4 . 39.049 29.415 -25.566 1.00 22.31 4 1.B 20 ? 1 +ATOM O O GLU 1.B 1 4 . 37.904 29.185 -25.958 1.00 15.78 4 1.B 21 ? 1 +ATOM C CB GLU 1.B 1 4 . 40.096 27.175 -25.257 1.00 14.93 4 1.B 22 ? 1 +ATOM C CG GLU 1.B 1 4 . 40.893 27.328 -26.541 1.00 19.28 4 1.B 23 ? 1 +ATOM C CD GLU 1.B 1 4 . 41.195 25.972 -27.153 1.00 24.18 4 1.B 24 ? 1 +ATOM O OE1 GLU 1.B 1 4 . 41.038 24.930 -26.471 1.00 25.66 4 1.B 25 ? 1 +ATOM O OE2 GLU 1.B 1 4 . 41.532 25.959 -28.346 1.00 34.65 4 1.B 26 ? 1 +ATOM N N PRO 1.B 1 5 . 39.695 30.509 -25.959 1.00 21.76 5 1.B 27 ? 1 +ATOM C CA PRO 1.B 1 5 . 39.036 31.383 -26.943 1.00 23.98 5 1.B 28 ? 1 +ATOM C C PRO 1.B 1 5 . 38.924 30.695 -28.277 1.00 19.78 5 1.B 29 ? 1 +ATOM O O PRO 1.B 1 5 . 39.676 29.822 -28.702 1.00 17.98 5 1.B 30 ? 1 +ATOM C CB PRO 1.B 1 5 . 39.925 32.630 -26.968 1.00 29.19 5 1.B 31 ? 1 +ATOM C CG PRO 1.B 1 5 . 40.644 32.573 -25.639 1.00 25.91 5 1.B 32 ? 1 +ATOM C CD PRO 1.B 1 5 . 40.949 31.099 -25.480 1.00 20.48 5 1.B 33 ? 1 +ATOM N N THR 1.B 1 6 . 37.842 31.045 -29.002 1.00 21.12 6 1.B 34 ? 1 +ATOM C CA THR 1.B 1 6 . 37.574 30.374 -30.259 1.00 18.23 6 1.B 35 ? 1 +ATOM C C THR 1.B 1 6 . 38.245 31.071 -31.452 1.00 18.78 6 1.B 36 ? 1 +ATOM O O THR 1.B 1 6 . 38.467 32.275 -31.401 1.00 25.23 6 1.B 37 ? 1 +ATOM C CB THR 1.B 1 6 . 36.049 30.403 -30.571 1.00 23.42 6 1.B 38 ? 1 +ATOM O OG1 THR 1.B 1 6 . 35.648 31.774 -30.688 1.00 18.46 6 1.B 39 ? 1 +ATOM C CG2 THR 1.B 1 6 . 35.231 29.786 -29.442 1.00 23.03 6 1.B 40 ? 1 +ATOM N N ASP 1.B 1 7 . 38.374 30.329 -32.540 1.00 20.42 7 1.B 41 ? 1 +ATOM C CA ASP 1.B 1 7 . 38.788 30.925 -33.813 1.00 26.29 7 1.B 42 ? 1 +ATOM C C ASP 1.B 1 7 . 37.705 31.798 -34.438 1.00 32.81 7 1.B 43 ? 1 +ATOM O O ASP 1.B 1 7 . 38.009 32.763 -35.146 1.00 26.37 7 1.B 44 ? 1 +ATOM C CB ASP 1.B 1 7 . 39.103 29.804 -34.807 1.00 31.57 7 1.B 45 ? 1 +ATOM C CG ASP 1.B 1 7 . 40.446 29.147 -34.547 1.00 37.31 7 1.B 46 ? 1 +ATOM O OD1 ASP 1.B 1 7 . 41.262 29.744 -33.810 1.00 34.88 7 1.B 47 ? 1 +ATOM O OD2 ASP 1.B 1 7 . 40.664 28.030 -35.059 1.00 40.00 7 1.B 48 ? 1 +ATOM N N SER 1.B 1 8 . 36.429 31.457 -34.236 1.00 29.54 8 1.B 49 ? 1 +ATOM C CA SER 1.B 1 8 . 35.323 32.205 -34.825 1.00 25.72 8 1.B 50 ? 1 +ATOM C C SER 1.B 1 8 . 35.123 33.559 -34.177 1.00 29.55 8 1.B 51 ? 1 +ATOM O O SER 1.B 1 8 . 34.651 34.503 -34.827 1.00 36.28 8 1.B 52 ? 1 +ATOM C CB SER 1.B 1 8 . 33.985 31.430 -34.728 1.00 21.70 8 1.B 53 ? 1 +ATOM O OG SER 1.B 1 8 . 33.603 31.353 -33.350 1.00 27.02 8 1.B 54 ? 1 +ATOM N N GLY 1.B 1 9 . 35.433 33.684 -32.888 1.00 28.38 9 1.B 55 ? 1 +ATOM C CA GLY 1.B 1 9 . 35.100 34.918 -32.191 1.00 28.54 9 1.B 56 ? 1 +ATOM C C GLY 1.B 1 9 . 33.868 34.766 -31.324 1.00 23.27 9 1.B 57 ? 1 +ATOM O O GLY 1.B 1 9 . 33.597 35.609 -30.473 1.00 27.58 9 1.B 58 ? 1 +ATOM N N ALA 1.B 1 10 . 33.109 33.678 -31.522 1.00 21.08 10 1.B 59 ? 1 +ATOM C CA ALA 1.B 1 10 . 31.960 33.476 -30.631 1.00 18.14 10 1.B 60 ? 1 +ATOM C C ALA 1.B 1 10 . 32.470 33.229 -29.212 1.00 20.80 10 1.B 61 ? 1 +ATOM O O ALA 1.B 1 10 . 33.629 32.788 -29.071 1.00 22.82 10 1.B 62 ? 1 +ATOM C CB ALA 1.B 1 10 . 31.175 32.275 -31.129 1.00 18.09 10 1.B 63 ? 1 +ATOM N N PRO 1.B 1 11 . 31.667 33.454 -28.191 1.00 21.68 11 1.B 64 ? 1 +ATOM C CA PRO 1.B 1 11 . 32.120 33.079 -26.842 1.00 23.57 11 1.B 65 ? 1 +ATOM C C PRO 1.B 1 11 . 32.390 31.573 -26.879 1.00 19.81 11 1.B 66 ? 1 +ATOM O O PRO 1.B 1 11 . 31.743 30.847 -27.612 1.00 16.97 11 1.B 67 ? 1 +ATOM C CB PRO 1.B 1 11 . 30.929 33.392 -25.933 1.00 22.69 11 1.B 68 ? 1 +ATOM C CG PRO 1.B 1 11 . 30.097 34.321 -26.747 1.00 25.99 11 1.B 69 ? 1 +ATOM C CD PRO 1.B 1 11 . 30.264 33.906 -28.168 1.00 20.00 11 1.B 70 ? 1 +ATOM N N SER 1.B 1 12 . 33.419 31.143 -26.147 1.00 18.80 12 1.B 71 ? 1 +ATOM C CA SER 1.B 1 12 . 33.833 29.744 -26.133 1.00 15.65 12 1.B 72 ? 1 +ATOM C C SER 1.B 1 12 . 32.666 28.860 -25.687 1.00 15.96 12 1.B 73 ? 1 +ATOM O O SER 1.B 1 12 . 32.446 27.785 -26.208 1.00 14.92 12 1.B 74 ? 1 +ATOM C CB SER 1.B 1 12 . 35.022 29.593 -25.178 1.00 13.32 12 1.B 75 ? 1 +ATOM O OG SER 1.B 1 12 . 35.557 28.280 -25.269 1.00 18.21 12 1.B 76 ? 1 +ATOM N N ALA 1.B 1 13 . 31.918 29.348 -24.711 1.00 20.03 13 1.B 77 ? 1 +ATOM C CA ALA 1.B 1 13 . 30.702 28.624 -24.300 1.00 18.35 13 1.B 78 ? 1 +ATOM C C ALA 1.B 1 13 . 29.669 29.681 -23.914 1.00 19.14 13 1.B 79 ? 1 +ATOM O O ALA 1.B 1 13 . 30.019 30.770 -23.470 1.00 18.94 13 1.B 80 ? 1 +ATOM C CB ALA 1.B 1 13 . 30.978 27.717 -23.120 1.00 12.94 13 1.B 81 ? 1 +ATOM N N ILE 1.B 1 14 . 28.403 29.326 -24.099 1.00 16.81 14 1.B 82 ? 1 +ATOM C CA ILE 1.B 1 14 . 27.359 30.360 -24.013 1.00 18.73 14 1.B 83 ? 1 +ATOM C C ILE 1.B 1 14 . 26.168 29.788 -23.250 1.00 18.35 14 1.B 84 ? 1 +ATOM O O ILE 1.B 1 14 . 25.727 28.685 -23.579 1.00 20.32 14 1.B 85 ? 1 +ATOM C CB ILE 1.B 1 14 . 26.921 30.690 -25.457 1.00 20.32 14 1.B 86 ? 1 +ATOM C CG1 ILE 1.B 1 14 . 28.043 31.273 -26.316 1.00 22.35 14 1.B 87 ? 1 +ATOM C CG2 ILE 1.B 1 14 . 25.697 31.586 -25.455 1.00 26.56 14 1.B 88 ? 1 +ATOM C CD1 ILE 1.B 1 14 . 27.856 31.101 -27.806 1.00 22.92 14 1.B 89 ? 1 +ATOM N N VAL 1.B 1 15 . 25.640 30.520 -22.285 1.00 16.08 15 1.B 90 ? 1 +ATOM C CA VAL 1.B 1 15 . 24.388 30.058 -21.696 1.00 11.92 15 1.B 91 ? 1 +ATOM C C VAL 1.B 1 15 . 23.219 30.536 -22.580 1.00 13.14 15 1.B 92 ? 1 +ATOM O O VAL 1.B 1 15 . 23.066 31.732 -22.832 1.00 14.72 15 1.B 93 ? 1 +ATOM C CB VAL 1.B 1 15 . 24.187 30.626 -20.282 1.00 15.82 15 1.B 94 ? 1 +ATOM C CG1 VAL 1.B 1 15 . 23.045 29.866 -19.628 1.00 14.32 15 1.B 95 ? 1 +ATOM C CG2 VAL 1.B 1 15 . 25.466 30.494 -19.458 1.00 15.72 15 1.B 96 ? 1 +ATOM N N MET 1.B 1 16 . 22.337 29.610 -22.900 1.00 15.16 16 1.B 97 ? 1 +ATOM C CA MET 1.B 1 16 . 21.125 29.854 -23.660 1.00 15.33 16 1.B 98 ? 1 +ATOM C C MET 1.B 1 16 . 19.924 29.770 -22.747 1.00 17.49 16 1.B 99 ? 1 +ATOM O O MET 1.B 1 16 . 19.749 28.811 -22.003 1.00 16.91 16 1.B 100 ? 1 +ATOM C CB MET 1.B 1 16 . 21.055 28.856 -24.814 1.00 13.08 16 1.B 101 ? 1 +ATOM C CG MET 1.B 1 16 . 22.341 28.847 -25.641 1.00 11.70 16 1.B 102 ? 1 +ATOM S SD MET 1.B 1 16 . 22.260 27.566 -26.921 1.00 17.21 16 1.B 103 ? 1 +ATOM C CE MET 1.B 1 16 . 20.930 28.193 -27.939 1.00 15.60 16 1.B 104 ? 1 +ATOM N N PHE 1.B 1 17 . 19.109 30.830 -22.793 1.00 14.93 17 1.B 105 ? 1 +ATOM C CA PHE 1.B 1 17 . 18.028 30.996 -21.836 1.00 17.70 17 1.B 106 ? 1 +ATOM C C PHE 1.B 1 17 . 16.687 30.926 -22.585 1.00 15.39 17 1.B 107 ? 1 +ATOM O O PHE 1.B 1 17 . 16.732 31.072 -23.819 1.00 14.92 17 1.B 108 ? 1 +ATOM C CB PHE 1.B 1 17 . 18.139 32.384 -21.200 1.00 13.94 17 1.B 109 ? 1 +ATOM C CG PHE 1.B 1 17 . 19.267 32.496 -20.170 1.00 14.84 17 1.B 110 ? 1 +ATOM C CD1 PHE 1.B 1 17 . 19.050 32.167 -18.852 1.00 14.52 17 1.B 111 ? 1 +ATOM C CD2 PHE 1.B 1 17 . 20.496 32.976 -20.591 1.00 15.17 17 1.B 112 ? 1 +ATOM C CE1 PHE 1.B 1 17 . 20.051 32.258 -17.895 1.00 15.39 17 1.B 113 ? 1 +ATOM C CE2 PHE 1.B 1 17 . 21.492 33.108 -19.640 1.00 16.06 17 1.B 114 ? 1 +ATOM C CZ PHE 1.B 1 17 . 21.292 32.696 -18.334 1.00 16.82 17 1.B 115 ? 1 +ATOM N N PRO 1.B 1 18 . 15.644 30.657 -21.830 1.00 14.35 18 1.B 116 ? 1 +ATOM C CA PRO 1.B 1 18 . 14.293 30.534 -22.421 1.00 13.27 18 1.B 117 ? 1 +ATOM C C PRO 1.B 1 18 . 13.722 31.923 -22.675 1.00 10.86 18 1.B 118 ? 1 +ATOM O O PRO 1.B 1 18 . 12.949 32.505 -21.927 1.00 15.70 18 1.B 119 ? 1 +ATOM C CB PRO 1.B 1 18 . 13.534 29.745 -21.352 1.00 14.88 18 1.B 120 ? 1 +ATOM C CG PRO 1.B 1 18 . 14.202 30.127 -20.071 1.00 13.20 18 1.B 121 ? 1 +ATOM C CD PRO 1.B 1 18 . 15.659 30.258 -20.401 1.00 13.32 18 1.B 122 ? 1 +ATOM N N VAL 1.B 1 19 . 14.198 32.456 -23.791 1.00 12.89 19 1.B 123 ? 1 +ATOM C CA VAL 1.B 1 19 . 13.895 33.865 -24.091 1.00 15.92 19 1.B 124 ? 1 +ATOM C C VAL 1.B 1 19 . 12.529 34.049 -24.724 1.00 14.23 19 1.B 125 ? 1 +ATOM O O VAL 1.B 1 19 . 12.206 33.417 -25.739 1.00 18.00 19 1.B 126 ? 1 +ATOM C CB VAL 1.B 1 19 . 14.974 34.429 -25.051 1.00 18.52 19 1.B 127 ? 1 +ATOM C CG1 VAL 1.B 1 19 . 14.506 35.777 -25.586 1.00 19.02 19 1.B 128 ? 1 +ATOM C CG2 VAL 1.B 1 19 . 16.278 34.565 -24.276 1.00 21.41 19 1.B 129 ? 1 +ATOM N N GLY 1.B 1 20 . 11.752 34.953 -24.136 1.00 19.23 20 1.B 130 ? 1 +ATOM C CA GLY 1.B 1 20 . 10.475 35.328 -24.724 1.00 24.53 20 1.B 131 ? 1 +ATOM C C GLY 1.B 1 20 . 9.969 36.634 -24.123 1.00 31.32 20 1.B 132 ? 1 +ATOM O O GLY 1.B 1 20 . 10.635 37.232 -23.271 1.00 32.84 20 1.B 133 ? 1 +ATOM N N GLU 1.B 1 21 . 8.776 37.053 -24.544 1.00 29.71 21 1.B 134 ? 1 +ATOM C CA GLU 1.B 1 21 . 8.264 38.340 -24.072 1.00 31.97 21 1.B 135 ? 1 +ATOM C C GLU 1.B 1 21 . 7.411 38.230 -22.818 1.00 28.47 21 1.B 136 ? 1 +ATOM O O GLU 1.B 1 21 . 7.349 39.157 -22.000 1.00 31.96 21 1.B 137 ? 1 +ATOM C CB GLU 1.B 1 21 . 7.439 39.004 -25.185 1.00 37.89 21 1.B 138 ? 1 +ATOM C CG GLU 1.B 1 21 . 8.247 39.399 -26.407 1.00 45.03 21 1.B 139 ? 1 +ATOM C CD GLU 1.B 1 21 . 9.652 39.869 -26.073 1.00 51.78 21 1.B 140 ? 1 +ATOM O OE1 GLU 1.B 1 21 . 9.821 40.620 -25.086 1.00 49.04 21 1.B 141 ? 1 +ATOM O OE2 GLU 1.B 1 21 . 10.584 39.520 -26.835 1.00 52.10 21 1.B 142 ? 1 +ATOM N N LYS 1.B 1 22 . 6.703 37.121 -22.668 1.00 26.14 22 1.B 143 ? 1 +ATOM C CA LYS 1.B 1 22 . 5.747 36.985 -21.566 1.00 26.69 22 1.B 144 ? 1 +ATOM C C LYS 1.B 1 22 . 6.503 36.914 -20.244 1.00 28.52 22 1.B 145 ? 1 +ATOM O O LYS 1.B 1 22 . 7.423 36.106 -20.117 1.00 25.14 22 1.B 146 ? 1 +ATOM C CB LYS 1.B 1 22 . 4.923 35.708 -21.741 1.00 29.32 22 1.B 147 ? 1 +ATOM C CG LYS 1.B 1 22 . 3.990 35.706 -22.940 0.00 33.24 22 1.B 148 ? 1 +ATOM C CD LYS 1.B 1 22 . 3.219 34.397 -23.025 0.00 37.17 22 1.B 149 ? 1 +ATOM C CE LYS 1.B 1 22 . 2.286 34.374 -24.223 1.00 41.10 22 1.B 150 ? 1 +ATOM N NZ LYS 1.B 1 22 . 0.959 34.980 -23.901 1.00 44.84 22 1.B 151 ? 1 +ATOM N N PRO 1.B 1 23 . 6.088 37.681 -19.247 1.00 32.17 23 1.B 152 ? 1 +ATOM C CA PRO 1.B 1 23 . 6.757 37.652 -17.945 1.00 30.13 23 1.B 153 ? 1 +ATOM C C PRO 1.B 1 23 . 6.855 36.225 -17.386 1.00 26.07 23 1.B 154 ? 1 +ATOM O O PRO 1.B 1 23 . 5.927 35.437 -17.486 1.00 21.86 23 1.B 155 ? 1 +ATOM C CB PRO 1.B 1 23 . 5.803 38.456 -17.049 1.00 35.07 23 1.B 156 ? 1 +ATOM C CG PRO 1.B 1 23 . 5.089 39.372 -17.998 1.00 35.56 23 1.B 157 ? 1 +ATOM C CD PRO 1.B 1 23 . 4.916 38.584 -19.267 1.00 35.47 23 1.B 158 ? 1 +ATOM N N ASN 1.B 1 24 . 8.013 35.898 -16.825 1.00 24.08 24 1.B 159 ? 1 +ATOM C CA ASN 1.B 1 24 . 8.198 34.591 -16.183 1.00 18.18 24 1.B 160 ? 1 +ATOM C C ASN 1.B 1 24 . 8.935 34.824 -14.876 1.00 18.88 24 1.B 161 ? 1 +ATOM O O ASN 1.B 1 24 . 10.082 34.398 -14.756 1.00 24.30 24 1.B 162 ? 1 +ATOM C CB ASN 1.B 1 24 . 9.043 33.721 -17.106 1.00 18.59 24 1.B 163 ? 1 +ATOM C CG ASN 1.B 1 24 . 9.117 32.264 -16.700 1.00 18.99 24 1.B 164 ? 1 +ATOM O OD1 ASN 1.B 1 24 . 8.538 31.867 -15.700 1.00 20.43 24 1.B 165 ? 1 +ATOM N ND2 ASN 1.B 1 24 . 9.818 31.470 -17.512 1.00 18.44 24 1.B 166 ? 1 +ATOM N N PRO 1.B 1 25 . 8.322 35.516 -13.931 1.00 25.54 25 1.B 167 ? 1 +ATOM C CA PRO 1.B 1 25 . 9.044 35.974 -12.743 1.00 25.05 25 1.B 168 ? 1 +ATOM C C PRO 1.B 1 25 . 9.565 34.849 -11.863 1.00 23.82 25 1.B 169 ? 1 +ATOM O O PRO 1.B 1 25 . 10.545 35.061 -11.142 1.00 22.82 25 1.B 170 ? 1 +ATOM C CB PRO 1.B 1 25 . 8.011 36.828 -12.007 1.00 25.73 25 1.B 171 ? 1 +ATOM C CG PRO 1.B 1 25 . 6.683 36.309 -12.468 1.00 24.67 25 1.B 172 ? 1 +ATOM C CD PRO 1.B 1 25 . 6.889 35.890 -13.897 1.00 28.07 25 1.B 173 ? 1 +ATOM N N LYS 1.B 1 26 . 9.010 33.648 -11.938 1.00 19.93 26 1.B 174 ? 1 +ATOM C CA LYS 1.B 1 26 . 9.458 32.536 -11.112 1.00 21.43 26 1.B 175 ? 1 +ATOM C C LYS 1.B 1 26 . 10.448 31.642 -11.858 1.00 19.25 26 1.B 176 ? 1 +ATOM O O LYS 1.B 1 26 . 11.009 30.738 -11.233 1.00 20.46 26 1.B 177 ? 1 +ATOM C CB LYS 1.B 1 26 . 8.299 31.659 -10.638 1.00 23.80 26 1.B 178 ? 1 +ATOM C CG LYS 1.B 1 26 . 7.228 32.342 -9.801 1.00 25.62 26 1.B 179 ? 1 +ATOM C CD LYS 1.B 1 26 . 6.394 31.291 -9.061 1.00 26.13 26 1.B 180 ? 1 +ATOM C CE LYS 1.B 1 26 . 5.146 31.903 -8.442 1.00 29.52 26 1.B 181 ? 1 +ATOM N NZ LYS 1.B 1 26 . 4.301 32.619 -9.447 1.00 31.70 26 1.B 182 ? 1 +ATOM N N GLY 1.B 1 27 . 10.737 31.970 -13.109 1.00 18.82 27 1.B 183 ? 1 +ATOM C CA GLY 1.B 1 27 . 11.710 31.173 -13.864 1.00 19.92 27 1.B 184 ? 1 +ATOM C C GLY 1.B 1 27 . 11.215 29.744 -14.052 1.00 19.12 27 1.B 185 ? 1 +ATOM O O GLY 1.B 1 27 . 11.958 28.774 -13.854 1.00 16.20 27 1.B 186 ? 1 +ATOM N N ALA 1.B 1 28 . 9.938 29.646 -14.401 1.00 14.12 28 1.B 187 ? 1 +ATOM C CA ALA 1.B 1 28 . 9.312 28.365 -14.750 1.00 15.63 28 1.B 188 ? 1 +ATOM C C ALA 1.B 1 28 . 9.868 27.997 -16.114 1.00 17.89 28 1.B 189 ? 1 +ATOM O O ALA 1.B 1 28 . 9.604 28.598 -17.148 1.00 18.42 28 1.B 190 ? 1 +ATOM C CB ALA 1.B 1 28 . 7.801 28.489 -14.836 1.00 20.82 28 1.B 191 ? 1 +ATOM N N ALA 1.B 1 29 . 10.734 26.989 -16.062 1.00 13.69 29 1.B 192 ? 1 +ATOM C CA ALA 1.B 1 29 . 11.469 26.661 -17.274 1.00 14.70 29 1.B 193 ? 1 +ATOM C C ALA 1.B 1 29 . 12.376 25.455 -17.017 1.00 14.08 29 1.B 194 ? 1 +ATOM O O ALA 1.B 1 29 . 12.631 25.129 -15.846 1.00 13.00 29 1.B 195 ? 1 +ATOM C CB ALA 1.B 1 29 . 12.440 27.861 -17.498 1.00 17.08 29 1.B 196 ? 1 +ATOM N N MET 1.B 1 30 . 12.913 24.926 -18.104 1.00 13.68 30 1.B 197 ? 1 +ATOM C CA MET 1.B 1 30 . 14.017 23.956 -17.979 1.00 10.99 30 1.B 198 ? 1 +ATOM C C MET 1.B 1 30 . 15.246 24.671 -17.455 1.00 11.96 30 1.B 199 ? 1 +ATOM O O MET 1.B 1 30 . 15.313 25.900 -17.519 1.00 14.33 30 1.B 200 ? 1 +ATOM C CB MET 1.B 1 30 . 14.341 23.412 -19.391 1.00 11.92 30 1.B 201 ? 1 +ATOM C CG MET 1.B 1 30 . 13.111 22.722 -20.009 1.00 12.92 30 1.B 202 ? 1 +ATOM S SD MET 1.B 1 30 . 12.812 21.105 -19.243 1.00 14.73 30 1.B 203 ? 1 +ATOM C CE MET 1.B 1 30 . 14.322 20.273 -19.765 1.00 12.46 30 1.B 204 ? 1 +ATOM N N LYS 1.B 1 31 . 16.253 23.932 -17.006 1.00 12.55 31 1.B 205 ? 1 +ATOM C CA LYS 1.B 1 31 . 17.539 24.602 -16.746 1.00 12.77 31 1.B 206 ? 1 +ATOM C C LYS 1.B 1 31 . 18.081 25.151 -18.067 1.00 13.28 31 1.B 207 ? 1 +ATOM O O LYS 1.B 1 31 . 17.935 24.483 -19.088 1.00 12.77 31 1.B 208 ? 1 +ATOM C CB LYS 1.B 1 31 . 18.549 23.578 -16.229 1.00 13.27 31 1.B 209 ? 1 +ATOM C CG LYS 1.B 1 31 . 18.122 23.031 -14.854 1.00 14.56 31 1.B 210 ? 1 +ATOM C CD LYS 1.B 1 31 . 19.148 21.969 -14.458 1.00 21.12 31 1.B 211 ? 1 +ATOM C CE LYS 1.B 1 31 . 19.050 21.641 -12.974 1.00 23.85 31 1.B 212 ? 1 +ATOM N NZ LYS 1.B 1 31 . 20.144 20.699 -12.565 1.00 23.10 31 1.B 213 ? 1 +ATOM N N PRO 1.B 1 32 . 18.729 26.306 -17.999 1.00 12.99 32 1.B 214 ? 1 +ATOM C CA PRO 1.B 1 32 . 19.379 26.864 -19.208 1.00 16.03 32 1.B 215 ? 1 +ATOM C C PRO 1.B 1 32 . 20.416 25.877 -19.730 1.00 16.62 32 1.B 216 ? 1 +ATOM O O PRO 1.B 1 32 . 20.905 25.030 -18.972 1.00 19.17 32 1.B 217 ? 1 +ATOM C CB PRO 1.B 1 32 . 20.099 28.114 -18.685 1.00 15.15 32 1.B 218 ? 1 +ATOM C CG PRO 1.B 1 32 . 19.251 28.507 -17.514 1.00 20.36 32 1.B 219 ? 1 +ATOM C CD PRO 1.B 1 32 . 18.907 27.192 -16.838 1.00 15.07 32 1.B 220 ? 1 +ATOM N N VAL 1.B 1 33 . 20.697 25.987 -21.011 1.00 14.88 33 1.B 221 ? 1 +ATOM C CA VAL 1.B 1 33 . 21.650 25.119 -21.687 1.00 12.17 33 1.B 222 ? 1 +ATOM C C VAL 1.B 1 33 . 22.984 25.855 -21.895 1.00 15.71 33 1.B 223 ? 1 +ATOM O O VAL 1.B 1 33 . 23.005 26.990 -22.397 1.00 14.16 33 1.B 224 ? 1 +ATOM C CB VAL 1.B 1 33 . 21.070 24.767 -23.082 1.00 12.05 33 1.B 225 ? 1 +ATOM C CG1 VAL 1.B 1 33 . 22.082 23.966 -23.873 1.00 12.07 33 1.B 226 ? 1 +ATOM C CG2 VAL 1.B 1 33 . 19.793 23.930 -22.907 1.00 11.35 33 1.B 227 ? 1 +ATOM N N VAL 1.B 1 34 . 24.068 25.212 -21.465 1.00 12.28 34 1.B 228 ? 1 +ATOM C CA VAL 1.B 1 34 . 25.400 25.743 -21.756 1.00 14.14 34 1.B 229 ? 1 +ATOM C C VAL 1.B 1 34 . 25.918 25.076 -23.011 1.00 14.97 34 1.B 230 ? 1 +ATOM O O VAL 1.B 1 34 . 26.248 23.883 -23.033 1.00 14.07 34 1.B 231 ? 1 +ATOM C CB VAL 1.B 1 34 . 26.399 25.566 -20.594 1.00 14.49 34 1.B 232 ? 1 +ATOM C CG1 VAL 1.B 1 34 . 27.730 26.194 -21.038 1.00 17.96 34 1.B 233 ? 1 +ATOM C CG2 VAL 1.B 1 34 . 25.929 26.260 -19.328 1.00 16.99 34 1.B 234 ? 1 +ATOM N N PHE 1.B 1 35 . 25.963 25.848 -24.104 1.00 15.32 35 1.B 235 ? 1 +ATOM C CA PHE 1.B 1 35 . 26.436 25.324 -25.380 1.00 13.37 35 1.B 236 ? 1 +ATOM C C PHE 1.B 1 35 . 27.947 25.609 -25.536 1.00 17.07 35 1.B 237 ? 1 +ATOM O O PHE 1.B 1 35 . 28.344 26.768 -25.365 1.00 17.67 35 1.B 238 ? 1 +ATOM C CB PHE 1.B 1 35 . 25.705 26.035 -26.519 1.00 15.48 35 1.B 239 ? 1 +ATOM C CG PHE 1.B 1 35 . 26.153 25.654 -27.914 1.00 17.76 35 1.B 240 ? 1 +ATOM C CD1 PHE 1.B 1 35 . 25.859 24.433 -28.476 1.00 14.52 35 1.B 241 ? 1 +ATOM C CD2 PHE 1.B 1 35 . 26.869 26.562 -28.686 1.00 17.45 35 1.B 242 ? 1 +ATOM C CE1 PHE 1.B 1 35 . 26.189 24.129 -29.787 1.00 16.03 35 1.B 243 ? 1 +ATOM C CE2 PHE 1.B 1 35 . 27.244 26.252 -29.981 1.00 14.76 35 1.B 244 ? 1 +ATOM C CZ PHE 1.B 1 35 . 26.960 25.015 -30.528 1.00 16.20 35 1.B 245 ? 1 +ATOM N N ASN 1.B 1 36 . 28.664 24.548 -25.849 1.00 13.44 36 1.B 246 ? 1 +ATOM C CA ASN 1.B 1 36 . 30.123 24.601 -26.020 1.00 12.32 36 1.B 247 ? 1 +ATOM C C ASN 1.B 1 36 . 30.462 24.969 -27.458 1.00 9.08 36 1.B 248 ? 1 +ATOM O O ASN 1.B 1 36 . 30.570 24.057 -28.284 1.00 14.34 36 1.B 249 ? 1 +ATOM C CB ASN 1.B 1 36 . 30.752 23.267 -25.601 1.00 14.27 36 1.B 250 ? 1 +ATOM C CG ASN 1.B 1 36 . 32.237 23.495 -25.334 1.00 19.43 36 1.B 251 ? 1 +ATOM O OD1 ASN 1.B 1 36 . 32.828 24.236 -26.132 1.00 13.93 36 1.B 252 ? 1 +ATOM N ND2 ASN 1.B 1 36 . 32.743 22.877 -24.280 1.00 21.30 36 1.B 253 ? 1 +ATOM N N HIS 1.B 1 37 . 30.543 26.273 -27.718 1.00 12.75 37 1.B 254 ? 1 +ATOM C CA HIS 1.B 1 37 . 30.782 26.726 -29.091 1.00 16.19 37 1.B 255 ? 1 +ATOM C C HIS 1.B 1 37 . 32.134 26.240 -29.609 1.00 16.90 37 1.B 256 ? 1 +ATOM O O HIS 1.B 1 37 . 32.262 25.821 -30.752 1.00 13.05 37 1.B 257 ? 1 +ATOM C CB HIS 1.B 1 37 . 30.677 28.248 -29.208 1.00 17.16 37 1.B 258 ? 1 +ATOM C CG HIS 1.B 1 37 . 30.302 28.720 -30.591 1.00 19.03 37 1.B 259 ? 1 +ATOM N ND1 HIS 1.B 1 37 . 31.209 28.776 -31.631 1.00 18.02 37 1.B 260 ? 1 +ATOM C CD2 HIS 1.B 1 37 . 29.130 29.170 -31.099 1.00 17.42 37 1.B 261 ? 1 +ATOM C CE1 HIS 1.B 1 37 . 30.587 29.208 -32.724 1.00 20.20 37 1.B 262 ? 1 +ATOM N NE2 HIS 1.B 1 37 . 29.322 29.474 -32.429 1.00 19.11 37 1.B 263 ? 1 +ATOM N N LEU 1.B 1 38 . 33.115 26.302 -28.722 1.00 16.79 38 1.B 264 ? 1 +ATOM C CA LEU 1.B 1 38 . 34.484 25.906 -29.099 1.00 17.35 38 1.B 265 ? 1 +ATOM C C LEU 1.B 1 38 . 34.550 24.518 -29.687 1.00 19.64 38 1.B 266 ? 1 +ATOM O O LEU 1.B 1 38 . 35.139 24.216 -30.731 1.00 17.40 38 1.B 267 ? 1 +ATOM C CB LEU 1.B 1 38 . 35.319 25.967 -27.799 1.00 13.93 38 1.B 268 ? 1 +ATOM C CG LEU 1.B 1 38 . 36.790 25.566 -27.963 1.00 19.56 38 1.B 269 ? 1 +ATOM C CD1 LEU 1.B 1 38 . 37.555 26.668 -28.676 1.00 18.54 38 1.B 270 ? 1 +ATOM C CD2 LEU 1.B 1 38 . 37.350 25.250 -26.583 1.00 15.26 38 1.B 271 ? 1 +ATOM N N ILE 1.B 1 39 . 33.974 23.566 -28.937 1.00 15.25 39 1.B 272 ? 1 +ATOM C CA ILE 1.B 1 39 . 33.978 22.178 -29.388 1.00 14.47 39 1.B 273 ? 1 +ATOM C C ILE 1.B 1 39 . 33.173 22.030 -30.671 1.00 14.89 39 1.B 274 ? 1 +ATOM O O ILE 1.B 1 39 . 33.531 21.281 -31.577 1.00 20.84 39 1.B 275 ? 1 +ATOM C CB ILE 1.B 1 39 . 33.378 21.362 -28.214 1.00 21.33 39 1.B 276 ? 1 +ATOM C CG1 ILE 1.B 1 39 . 34.445 21.149 -27.113 1.00 16.80 39 1.B 277 ? 1 +ATOM C CG2 ILE 1.B 1 39 . 32.681 20.110 -28.670 1.00 31.82 39 1.B 278 ? 1 +ATOM C CD1 ILE 1.B 1 39 . 34.097 20.017 -26.171 0.00 16.80 39 1.B 279 ? 1 +ATOM N N HIS 1.B 1 40 . 32.065 22.769 -30.785 1.00 13.34 40 1.B 280 ? 1 +ATOM C CA HIS 1.B 1 40 . 31.233 22.568 -31.973 1.00 15.47 40 1.B 281 ? 1 +ATOM C C HIS 1.B 1 40 . 31.908 23.083 -33.244 1.00 17.46 40 1.B 282 ? 1 +ATOM O O HIS 1.B 1 40 . 31.982 22.368 -34.261 1.00 17.80 40 1.B 283 ? 1 +ATOM C CB HIS 1.B 1 40 . 29.841 23.222 -31.800 1.00 12.04 40 1.B 284 ? 1 +ATOM C CG HIS 1.B 1 40 . 28.909 22.298 -31.049 1.00 15.10 40 1.B 285 ? 1 +ATOM N ND1 HIS 1.B 1 40 . 28.911 22.217 -29.680 1.00 16.57 40 1.B 286 ? 1 +ATOM C CD2 HIS 1.B 1 40 . 27.994 21.400 -31.483 1.00 17.12 40 1.B 287 ? 1 +ATOM C CE1 HIS 1.B 1 40 . 28.019 21.316 -29.284 1.00 18.41 40 1.B 288 ? 1 +ATOM N NE2 HIS 1.B 1 40 . 27.451 20.803 -30.363 1.00 18.82 40 1.B 289 ? 1 +ATOM N N GLU 1.B 1 41 . 32.360 24.337 -33.175 1.00 21.97 41 1.B 290 ? 1 +ATOM C CA GLU 1.B 1 41 . 32.943 24.884 -34.406 1.00 23.19 41 1.B 291 ? 1 +ATOM C C GLU 1.B 1 41 . 34.224 24.171 -34.810 1.00 24.70 41 1.B 292 ? 1 +ATOM O O GLU 1.B 1 41 . 34.614 24.205 -35.979 1.00 23.00 41 1.B 293 ? 1 +ATOM C CB GLU 1.B 1 41 . 33.168 26.391 -34.261 1.00 18.14 41 1.B 294 ? 1 +ATOM C CG GLU 1.B 1 41 . 34.411 26.653 -33.420 1.00 21.93 41 1.B 295 ? 1 +ATOM C CD GLU 1.B 1 41 . 34.578 28.130 -33.167 1.00 22.33 41 1.B 296 ? 1 +ATOM O OE1 GLU 1.B 1 41 . 33.756 28.732 -32.453 1.00 23.22 41 1.B 297 ? 1 +ATOM O OE2 GLU 1.B 1 41 . 35.550 28.685 -33.734 1.00 27.81 41 1.B 298 ? 1 +ATOM N N LYS 1.B 1 42 . 34.925 23.496 -33.909 1.00 19.74 42 1.B 299 ? 1 +ATOM C CA LYS 1.B 1 42 . 36.097 22.727 -34.312 1.00 23.69 42 1.B 300 ? 1 +ATOM C C LYS 1.B 1 42 . 35.692 21.492 -35.101 1.00 24.63 42 1.B 301 ? 1 +ATOM O O LYS 1.B 1 42 . 36.500 20.910 -35.820 1.00 25.76 42 1.B 302 ? 1 +ATOM C CB LYS 1.B 1 42 . 36.917 22.308 -33.079 1.00 25.01 42 1.B 303 ? 1 +ATOM C CG LYS 1.B 1 42 . 37.719 23.438 -32.448 1.00 27.12 42 1.B 304 ? 1 +ATOM C CD LYS 1.B 1 42 . 38.620 22.888 -31.357 1.00 27.90 42 1.B 305 ? 1 +ATOM C CE LYS 1.B 1 42 . 39.147 23.955 -30.429 1.00 24.12 42 1.B 306 ? 1 +ATOM N NZ LYS 1.B 1 42 . 39.995 23.338 -29.358 1.00 27.72 42 1.B 307 ? 1 +ATOM N N LYS 1.B 1 43 . 34.426 21.077 -34.975 1.00 22.42 43 1.B 308 ? 1 +ATOM C CA LYS 1.B 1 43 . 33.995 19.830 -35.590 1.00 25.72 43 1.B 309 ? 1 +ATOM C C LYS 1.B 1 43 . 33.163 20.084 -36.843 1.00 25.34 43 1.B 310 ? 1 +ATOM O O LYS 1.B 1 43 . 33.095 19.298 -37.780 1.00 26.67 43 1.B 311 ? 1 +ATOM C CB LYS 1.B 1 43 . 33.114 19.066 -34.584 1.00 28.13 43 1.B 312 ? 1 +ATOM C CG LYS 1.B 1 43 . 33.816 17.900 -33.917 1.00 35.96 43 1.B 313 ? 1 +ATOM C CD LYS 1.B 1 43 . 34.320 16.891 -34.942 1.00 35.57 43 1.B 314 ? 1 +ATOM C CE LYS 1.B 1 43 . 34.794 15.614 -34.264 1.00 41.29 43 1.B 315 ? 1 +ATOM N NZ LYS 1.B 1 43 . 36.008 15.060 -34.937 1.00 45.58 43 1.B 316 ? 1 +ATOM N N ILE 1.B 1 44 . 32.426 21.188 -36.791 1.00 29.15 44 1.B 317 ? 1 +ATOM C CA ILE 1.B 1 44 . 31.494 21.537 -37.861 1.00 26.47 44 1.B 318 ? 1 +ATOM C C ILE 1.B 1 44 . 32.046 22.745 -38.618 1.00 27.99 44 1.B 319 ? 1 +ATOM O O ILE 1.B 1 44 . 32.087 23.850 -38.082 1.00 29.56 44 1.B 320 ? 1 +ATOM C CB ILE 1.B 1 44 . 30.108 21.876 -37.280 1.00 23.66 44 1.B 321 ? 1 +ATOM C CG1 ILE 1.B 1 44 . 29.616 20.794 -36.314 1.00 20.75 44 1.B 322 ? 1 +ATOM C CG2 ILE 1.B 1 44 . 29.111 22.113 -38.412 1.00 22.15 44 1.B 323 ? 1 +ATOM C CD1 ILE 1.B 1 44 . 29.423 19.418 -36.898 1.00 26.13 44 1.B 324 ? 1 +ATOM N N ALA 1.B 1 45 . 32.429 22.463 -39.844 1.00 32.13 45 1.B 325 ? 1 +ATOM C CA ALA 1.B 1 45 . 33.119 23.305 -40.795 1.00 34.71 45 1.B 326 ? 1 +ATOM C C ALA 1.B 1 45 . 32.394 24.585 -41.163 1.00 31.09 45 1.B 327 ? 1 +ATOM O O ALA 1.B 1 45 . 33.000 25.650 -41.173 1.00 42.74 45 1.B 328 ? 1 +ATOM C CB ALA 1.B 1 45 . 33.416 22.503 -42.065 1.00 42.68 45 1.B 329 ? 1 +ATOM N N ASP 1.B 1 46 . 31.114 24.525 -41.530 1.00 29.69 46 1.B 330 ? 1 +ATOM C CA ASP 1.B 1 46 . 30.456 25.720 -42.046 1.00 26.97 46 1.B 331 ? 1 +ATOM C C ASP 1.B 1 46 . 29.588 26.429 -41.016 1.00 25.92 46 1.B 332 ? 1 +ATOM O O ASP 1.B 1 46 . 28.675 25.820 -40.453 1.00 23.90 46 1.B 333 ? 1 +ATOM C CB ASP 1.B 1 46 . 29.627 25.337 -43.277 1.00 29.84 46 1.B 334 ? 1 +ATOM C CG ASP 1.B 1 46 . 28.731 26.445 -43.788 1.00 33.66 46 1.B 335 ? 1 +ATOM O OD1 ASP 1.B 1 46 . 28.945 27.632 -43.460 1.00 35.29 46 1.B 336 ? 1 +ATOM O OD2 ASP 1.B 1 46 . 27.777 26.112 -44.527 1.00 52.55 46 1.B 337 ? 1 +ATOM N N CYS 1.B 1 47 . 29.834 27.717 -40.791 1.00 24.08 47 1.B 338 ? 1 +ATOM C CA CYS 1.B 1 47 . 29.087 28.468 -39.787 1.00 21.47 47 1.B 339 ? 1 +ATOM C C CYS 1.B 1 47 . 27.586 28.413 -40.084 1.00 25.94 47 1.B 340 ? 1 +ATOM O O CYS 1.B 1 47 . 26.751 28.399 -39.178 1.00 18.62 47 1.B 341 ? 1 +ATOM C CB CYS 1.B 1 47 . 29.467 29.954 -39.842 1.00 21.24 47 1.B 342 ? 1 +ATOM S SG CYS 1.B 1 47 . 31.205 30.295 -39.594 1.00 25.78 47 1.B 343 ? 1 +ATOM N N GLU 1.B 1 48 . 27.305 28.449 -41.398 1.00 22.59 48 1.B 344 ? 1 +ATOM C CA GLU 1.B 1 48 . 25.920 28.495 -41.843 1.00 25.06 48 1.B 345 ? 1 +ATOM C C GLU 1.B 1 48 . 25.150 27.212 -41.633 1.00 23.69 48 1.B 346 ? 1 +ATOM O O GLU 1.B 1 48 . 23.914 27.221 -41.731 1.00 27.01 48 1.B 347 ? 1 +ATOM C CB GLU 1.B 1 48 . 25.891 28.974 -43.314 1.00 27.05 48 1.B 348 ? 1 +ATOM C CG GLU 1.B 1 48 . 25.873 30.503 -43.304 1.00 36.22 48 1.B 349 ? 1 +ATOM C CD GLU 1.B 1 48 . 25.473 31.126 -44.628 1.00 41.32 48 1.B 350 ? 1 +ATOM O OE1 GLU 1.B 1 48 . 24.740 30.478 -45.403 1.00 39.13 48 1.B 351 ? 1 +ATOM O OE2 GLU 1.B 1 48 . 25.901 32.279 -44.865 1.00 44.72 48 1.B 352 ? 1 +ATOM N N THR 1.B 1 49 . 25.823 26.085 -41.392 1.00 25.08 49 1.B 353 ? 1 +ATOM C CA THR 1.B 1 49 . 25.118 24.833 -41.104 1.00 25.89 49 1.B 354 ? 1 +ATOM C C THR 1.B 1 49 . 24.171 25.055 -39.916 1.00 22.74 49 1.B 355 ? 1 +ATOM O O THR 1.B 1 49 . 22.994 24.671 -39.936 1.00 19.86 49 1.B 356 ? 1 +ATOM C CB THR 1.B 1 49 . 26.118 23.714 -40.810 1.00 24.49 49 1.B 357 ? 1 +ATOM O OG1 THR 1.B 1 49 . 26.829 23.354 -42.008 1.00 25.83 49 1.B 358 ? 1 +ATOM C CG2 THR 1.B 1 49 . 25.452 22.429 -40.344 1.00 28.56 49 1.B 359 ? 1 +ATOM N N CYS 1.B 1 50 . 24.678 25.723 -38.891 1.00 17.89 50 1.B 360 ? 1 +ATOM C CA CYS 1.B 1 50 . 23.855 26.132 -37.756 1.00 20.07 50 1.B 361 ? 1 +ATOM C C CYS 1.B 1 50 . 23.206 27.492 -37.878 1.00 16.27 50 1.B 362 ? 1 +ATOM O O CYS 1.B 1 50 . 22.011 27.680 -37.661 1.00 18.23 50 1.B 363 ? 1 +ATOM C CB CYS 1.B 1 50 . 24.774 26.132 -36.511 1.00 18.01 50 1.B 364 ? 1 +ATOM S SG CYS 1.B 1 50 . 25.403 24.457 -36.273 1.00 22.15 50 1.B 365 ? 1 +ATOM N N HIS 1.B 1 51 . 23.955 28.523 -38.258 1.00 16.11 51 1.B 366 ? 1 +ATOM C CA HIS 1.B 1 51 . 23.383 29.864 -38.340 1.00 17.44 51 1.B 367 ? 1 +ATOM C C HIS 1.B 1 51 . 22.784 30.030 -39.735 1.00 25.79 51 1.B 368 ? 1 +ATOM O O HIS 1.B 1 51 . 23.339 30.672 -40.624 1.00 22.02 51 1.B 369 ? 1 +ATOM C CB HIS 1.B 1 51 . 24.453 30.914 -38.060 1.00 17.18 51 1.B 370 ? 1 +ATOM C CG HIS 1.B 1 51 . 25.117 30.787 -36.719 1.00 15.84 51 1.B 371 ? 1 +ATOM N ND1 HIS 1.B 1 51 . 24.567 31.360 -35.605 1.00 18.45 51 1.B 372 ? 1 +ATOM C CD2 HIS 1.B 1 51 . 26.357 30.356 -36.343 1.00 17.25 51 1.B 373 ? 1 +ATOM C CE1 HIS 1.B 1 51 . 25.378 31.184 -34.572 1.00 16.71 51 1.B 374 ? 1 +ATOM N NE2 HIS 1.B 1 51 . 26.492 30.609 -35.008 1.00 16.71 51 1.B 375 ? 1 +ATOM N N HIS 1.B 1 52 . 21.688 29.288 -39.890 1.00 22.37 52 1.B 376 ? 1 +ATOM C CA HIS 1.B 1 52 . 21.133 29.011 -41.213 1.00 19.21 52 1.B 377 ? 1 +ATOM C C HIS 1.B 1 52 . 20.709 30.290 -41.906 1.00 16.91 52 1.B 378 ? 1 +ATOM O O HIS 1.B 1 52 . 20.479 30.299 -43.119 1.00 27.66 52 1.B 379 ? 1 +ATOM C CB HIS 1.B 1 52 . 19.988 28.012 -41.036 1.00 16.90 52 1.B 380 ? 1 +ATOM C CG HIS 1.B 1 52 . 18.792 28.568 -40.342 1.00 19.50 52 1.B 381 ? 1 +ATOM N ND1 HIS 1.B 1 52 . 17.736 29.126 -41.051 1.00 22.91 52 1.B 382 ? 1 +ATOM C CD2 HIS 1.B 1 52 . 18.411 28.621 -39.037 1.00 20.25 52 1.B 383 ? 1 +ATOM C CE1 HIS 1.B 1 52 . 16.806 29.546 -40.214 1.00 23.84 52 1.B 384 ? 1 +ATOM N NE2 HIS 1.B 1 52 . 17.171 29.204 -38.983 1.00 22.30 52 1.B 385 ? 1 +ATOM N N THR 1.B 1 53 . 20.506 31.387 -41.179 1.00 18.37 53 1.B 386 ? 1 +ATOM C CA THR 1.B 1 53 . 20.044 32.562 -41.921 1.00 26.33 53 1.B 387 ? 1 +ATOM C C THR 1.B 1 53 . 21.255 33.365 -42.399 1.00 29.68 53 1.B 388 ? 1 +ATOM O O THR 1.B 1 53 . 21.104 34.406 -43.038 1.00 27.96 53 1.B 389 ? 1 +ATOM C CB THR 1.B 1 53 . 19.129 33.493 -41.126 1.00 26.24 53 1.B 390 ? 1 +ATOM O OG1 THR 1.B 1 53 . 19.833 33.982 -39.986 1.00 24.54 53 1.B 391 ? 1 +ATOM C CG2 THR 1.B 1 53 . 17.852 32.819 -40.641 1.00 25.30 53 1.B 392 ? 1 +ATOM N N GLY 1.B 1 54 . 22.444 32.907 -42.030 1.00 27.83 54 1.B 393 ? 1 +ATOM C CA GLY 1.B 1 54 . 23.655 33.552 -42.535 1.00 29.37 54 1.B 394 ? 1 +ATOM C C GLY 1.B 1 54 . 24.336 34.450 -41.537 1.00 34.61 54 1.B 395 ? 1 +ATOM O O GLY 1.B 1 54 . 25.548 34.663 -41.645 1.00 57.48 54 1.B 396 ? 1 +ATOM N N ASP 1.B 1 55 . 23.616 34.971 -40.550 1.00 33.97 55 1.B 397 ? 1 +ATOM C CA ASP 1.B 1 55 . 24.200 35.872 -39.564 1.00 37.44 55 1.B 398 ? 1 +ATOM C C ASP 1.B 1 55 . 24.328 35.186 -38.214 1.00 36.22 55 1.B 399 ? 1 +ATOM O O ASP 1.B 1 55 . 23.458 34.444 -37.764 1.00 34.61 55 1.B 400 ? 1 +ATOM C CB ASP 1.B 1 55 . 23.402 37.180 -39.494 1.00 38.60 55 1.B 401 ? 1 +ATOM C CG ASP 1.B 1 55 . 23.184 37.683 -40.924 1.00 43.39 55 1.B 402 ? 1 +ATOM O OD1 ASP 1.B 1 55 . 24.167 38.256 -41.454 1.00 40.38 55 1.B 403 ? 1 +ATOM O OD2 ASP 1.B 1 55 . 22.115 37.432 -41.530 1.00 27.95 55 1.B 404 ? 1 +ATOM N N PRO 1.B 1 56 . 25.477 35.363 -37.580 1.00 35.90 56 1.B 405 ? 1 +ATOM C CA PRO 1.B 1 56 . 25.726 34.669 -36.303 1.00 32.96 56 1.B 406 ? 1 +ATOM C C PRO 1.B 1 56 . 25.116 35.476 -35.164 1.00 28.42 56 1.B 407 ? 1 +ATOM O O PRO 1.B 1 56 . 25.806 36.227 -34.471 1.00 27.55 56 1.B 408 ? 1 +ATOM C CB PRO 1.B 1 56 . 27.248 34.688 -36.191 1.00 33.57 56 1.B 409 ? 1 +ATOM C CG PRO 1.B 1 56 . 27.759 35.267 -37.464 1.00 35.96 56 1.B 410 ? 1 +ATOM C CD PRO 1.B 1 56 . 26.650 36.173 -37.955 1.00 37.04 56 1.B 411 ? 1 +ATOM N N VAL 1.B 1 57 . 23.806 35.298 -35.016 1.00 23.06 57 1.B 412 ? 1 +ATOM C CA VAL 1.B 1 57 . 23.074 36.005 -33.959 1.00 21.30 57 1.B 413 ? 1 +ATOM C C VAL 1.B 1 57 . 22.339 34.959 -33.129 1.00 18.52 57 1.B 414 ? 1 +ATOM O O VAL 1.B 1 57 . 22.219 33.836 -33.638 1.00 25.27 57 1.B 415 ? 1 +ATOM C CB VAL 1.B 1 57 . 22.139 37.056 -34.568 1.00 28.93 57 1.B 416 ? 1 +ATOM C CG1 VAL 1.B 1 57 . 22.982 38.002 -35.439 1.00 32.59 57 1.B 417 ? 1 +ATOM C CG2 VAL 1.B 1 57 . 21.065 36.423 -35.445 1.00 20.51 57 1.B 418 ? 1 +ATOM N N SER 1.B 1 58 . 21.940 35.249 -31.900 1.00 20.64 58 1.B 419 ? 1 +ATOM C CA SER 1.B 1 58 . 21.342 34.155 -31.111 1.00 18.54 58 1.B 420 ? 1 +ATOM C C SER 1.B 1 58 . 20.011 33.714 -31.730 1.00 20.38 58 1.B 421 ? 1 +ATOM O O SER 1.B 1 58 . 19.206 34.564 -32.139 1.00 20.70 58 1.B 422 ? 1 +ATOM C CB SER 1.B 1 58 . 21.194 34.592 -29.664 1.00 28.60 58 1.B 423 ? 1 +ATOM O OG SER 1.B 1 58 . 20.392 35.751 -29.551 1.00 41.87 58 1.B 424 ? 1 +ATOM N N CYS 1.B 1 59 . 19.840 32.399 -31.763 1.00 20.35 59 1.B 425 ? 1 +ATOM C CA CYS 1.B 1 59 . 18.676 31.745 -32.342 1.00 18.16 59 1.B 426 ? 1 +ATOM C C CYS 1.B 1 59 . 17.412 32.403 -31.787 1.00 17.82 59 1.B 427 ? 1 +ATOM O O CYS 1.B 1 59 . 16.435 32.562 -32.514 1.00 19.07 59 1.B 428 ? 1 +ATOM C CB CYS 1.B 1 59 . 18.661 30.238 -32.011 1.00 17.21 59 1.B 429 ? 1 +ATOM S SG CYS 1.B 1 59 . 20.255 29.418 -32.254 1.00 19.71 59 1.B 430 ? 1 +ATOM N N SER 1.B 1 60 . 17.407 32.765 -30.502 1.00 14.78 60 1.B 431 ? 1 +ATOM C CA SER 1.B 1 60 . 16.170 33.240 -29.908 1.00 16.17 60 1.B 432 ? 1 +ATOM C C SER 1.B 1 60 . 15.858 34.695 -30.249 1.00 17.05 60 1.B 433 ? 1 +ATOM O O SER 1.B 1 60 . 14.814 35.173 -29.811 1.00 19.67 60 1.B 434 ? 1 +ATOM C CB SER 1.B 1 60 . 16.102 33.113 -28.385 1.00 19.11 60 1.B 435 ? 1 +ATOM O OG SER 1.B 1 60 . 17.194 33.725 -27.762 1.00 19.95 60 1.B 436 ? 1 +ATOM N N THR 1.B 1 61 . 16.719 35.309 -31.067 1.00 18.39 61 1.B 437 ? 1 +ATOM C CA THR 1.B 1 61 . 16.309 36.621 -31.580 1.00 18.92 61 1.B 438 ? 1 +ATOM C C THR 1.B 1 61 . 15.162 36.379 -32.556 1.00 17.23 61 1.B 439 ? 1 +ATOM O O THR 1.B 1 61 . 14.304 37.230 -32.735 1.00 23.51 61 1.B 440 ? 1 +ATOM C CB THR 1.B 1 61 . 17.417 37.370 -32.344 1.00 24.05 61 1.B 441 ? 1 +ATOM O OG1 THR 1.B 1 61 . 17.898 36.524 -33.410 1.00 30.14 61 1.B 442 ? 1 +ATOM C CG2 THR 1.B 1 61 . 18.587 37.636 -31.422 1.00 17.57 61 1.B 443 ? 1 +ATOM N N CYS 1.B 1 62 . 15.151 35.178 -33.132 1.00 18.17 62 1.B 444 ? 1 +ATOM C CA CYS 1.B 1 62 . 13.992 34.889 -33.986 1.00 20.26 62 1.B 445 ? 1 +ATOM C C CYS 1.B 1 62 . 13.061 33.835 -33.410 1.00 23.06 62 1.B 446 ? 1 +ATOM O O CYS 1.B 1 62 . 11.856 33.834 -33.684 1.00 21.81 62 1.B 447 ? 1 +ATOM C CB CYS 1.B 1 62 . 14.571 34.412 -35.336 1.00 15.40 62 1.B 448 ? 1 +ATOM S SG CYS 1.B 1 62 . 15.435 35.771 -36.169 1.00 23.03 62 1.B 449 ? 1 +ATOM N N HIS 1.B 1 63 . 13.656 32.887 -32.694 1.00 20.17 63 1.B 450 ? 1 +ATOM C CA HIS 1.B 1 63 . 12.916 31.744 -32.156 1.00 18.12 63 1.B 451 ? 1 +ATOM C C HIS 1.B 1 63 . 12.719 31.919 -30.652 1.00 16.58 63 1.B 452 ? 1 +ATOM O O HIS 1.B 1 63 . 13.487 31.383 -29.840 1.00 17.93 63 1.B 453 ? 1 +ATOM C CB HIS 1.B 1 63 . 13.699 30.481 -32.470 1.00 16.81 63 1.B 454 ? 1 +ATOM C CG HIS 1.B 1 63 . 13.867 30.104 -33.900 1.00 17.46 63 1.B 455 ? 1 +ATOM N ND1 HIS 1.B 1 63 . 12.831 29.783 -34.756 1.00 15.89 63 1.B 456 ? 1 +ATOM C CD2 HIS 1.B 1 63 . 15.016 29.966 -34.618 1.00 16.20 63 1.B 457 ? 1 +ATOM C CE1 HIS 1.B 1 63 . 13.338 29.433 -35.938 1.00 15.69 63 1.B 458 ? 1 +ATOM N NE2 HIS 1.B 1 63 . 14.659 29.572 -35.886 1.00 19.41 63 1.B 459 ? 1 +ATOM N N THR 1.B 1 64 . 11.682 32.680 -30.319 1.00 17.88 64 1.B 460 ? 1 +ATOM C CA THR 1.B 1 64 . 11.328 32.938 -28.927 1.00 17.41 64 1.B 461 ? 1 +ATOM C C THR 1.B 1 64 . 10.462 31.777 -28.438 1.00 14.88 64 1.B 462 ? 1 +ATOM O O THR 1.B 1 64 . 10.015 30.942 -29.213 1.00 13.71 64 1.B 463 ? 1 +ATOM C CB THR 1.B 1 64 . 10.520 34.241 -28.753 1.00 22.05 64 1.B 464 ? 1 +ATOM O OG1 THR 1.B 1 64 . 9.395 34.241 -29.641 1.00 18.50 64 1.B 465 ? 1 +ATOM C CG2 THR 1.B 1 64 . 11.387 35.449 -29.109 1.00 20.92 64 1.B 466 ? 1 +ATOM N N VAL 1.B 1 65 . 10.233 31.762 -27.127 1.00 14.42 65 1.B 467 ? 1 +ATOM C CA VAL 1.B 1 65 . 9.477 30.648 -26.576 1.00 14.10 65 1.B 468 ? 1 +ATOM C C VAL 1.B 1 65 . 8.088 30.587 -27.222 1.00 16.05 65 1.B 469 ? 1 +ATOM O O VAL 1.B 1 65 . 7.649 29.509 -27.621 1.00 19.33 65 1.B 470 ? 1 +ATOM C CB VAL 1.B 1 65 . 9.372 30.814 -25.044 1.00 14.25 65 1.B 471 ? 1 +ATOM C CG1 VAL 1.B 1 65 . 8.305 29.876 -24.510 1.00 15.74 65 1.B 472 ? 1 +ATOM C CG2 VAL 1.B 1 65 . 10.754 30.580 -24.443 1.00 17.05 65 1.B 473 ? 1 +ATOM N N GLU 1.B 1 66 . 7.445 31.740 -27.372 1.00 14.05 66 1.B 474 ? 1 +ATOM C CA GLU 1.B 1 66 . 6.101 31.764 -27.945 1.00 14.42 66 1.B 475 ? 1 +ATOM C C GLU 1.B 1 66 . 6.120 31.716 -29.468 1.00 18.28 66 1.B 476 ? 1 +ATOM O O GLU 1.B 1 66 . 5.117 31.338 -30.099 1.00 15.74 66 1.B 477 ? 1 +ATOM C CB GLU 1.B 1 66 . 5.322 32.992 -27.459 1.00 18.13 66 1.B 478 ? 1 +ATOM C CG GLU 1.B 1 66 . 5.979 34.326 -27.789 1.00 25.27 66 1.B 479 ? 1 +ATOM C CD GLU 1.B 1 66 . 7.003 34.833 -26.790 1.00 31.86 66 1.B 480 ? 1 +ATOM O OE1 GLU 1.B 1 66 . 7.668 34.028 -26.099 1.00 24.63 66 1.B 481 ? 1 +ATOM O OE2 GLU 1.B 1 66 . 7.193 36.078 -26.721 1.00 33.71 66 1.B 482 ? 1 +ATOM N N GLY 1.B 1 67 . 7.227 32.114 -30.071 1.00 16.08 67 1.B 483 ? 1 +ATOM C CA GLY 1.B 1 67 . 7.340 32.160 -31.519 1.00 17.67 67 1.B 484 ? 1 +ATOM C C GLY 1.B 1 67 . 6.947 33.541 -32.041 1.00 21.95 67 1.B 485 ? 1 +ATOM O O GLY 1.B 1 67 . 6.206 34.276 -31.372 1.00 21.88 67 1.B 486 ? 1 +ATOM N N LYS 1.B 1 68 . 7.475 33.873 -33.231 1.00 20.49 68 1.B 487 ? 1 +ATOM C CA LYS 1.B 1 68 . 7.161 35.168 -33.825 1.00 20.46 68 1.B 488 ? 1 +ATOM C C LYS 1.B 1 68 . 7.542 35.192 -35.294 1.00 17.33 68 1.B 489 ? 1 +ATOM O O LYS 1.B 1 68 . 8.199 34.304 -35.801 1.00 18.39 68 1.B 490 ? 1 +ATOM C CB LYS 1.B 1 68 . 7.820 36.304 -33.045 1.00 21.53 68 1.B 491 ? 1 +ATOM C CG LYS 1.B 1 68 . 9.329 36.343 -33.245 1.00 20.36 68 1.B 492 ? 1 +ATOM C CD LYS 1.B 1 68 . 9.853 37.598 -32.560 1.00 28.31 68 1.B 493 ? 1 +ATOM C CE LYS 1.B 1 68 . 11.358 37.518 -32.389 1.00 27.69 68 1.B 494 ? 1 +ATOM N NZ LYS 1.B 1 68 . 11.819 38.638 -31.511 1.00 34.85 68 1.B 495 ? 1 +ATOM N N ALA 1.B 1 69 . 6.993 36.174 -36.033 1.00 19.41 69 1.B 496 ? 1 +ATOM C CA ALA 1.B 1 69 . 7.130 36.114 -37.488 1.00 19.19 69 1.B 497 ? 1 +ATOM C C ALA 1.B 1 69 . 8.562 36.012 -37.986 1.00 15.58 69 1.B 498 ? 1 +ATOM O O ALA 1.B 1 69 . 8.838 35.308 -38.956 1.00 20.21 69 1.B 499 ? 1 +ATOM C CB ALA 1.B 1 69 . 6.452 37.362 -38.071 1.00 18.93 69 1.B 500 ? 1 +ATOM N N GLU 1.B 1 70 . 9.501 36.652 -37.291 1.00 21.05 70 1.B 501 ? 1 +ATOM C CA GLU 1.B 1 70 . 10.889 36.607 -37.761 1.00 27.31 70 1.B 502 ? 1 +ATOM C C GLU 1.B 1 70 . 11.484 35.220 -37.717 1.00 27.20 70 1.B 503 ? 1 +ATOM O O GLU 1.B 1 70 . 12.425 34.916 -38.458 1.00 22.12 70 1.B 504 ? 1 +ATOM C CB GLU 1.B 1 70 . 11.729 37.627 -36.984 1.00 30.86 70 1.B 505 ? 1 +ATOM C CG GLU 1.B 1 70 . 11.253 39.049 -37.239 1.00 36.06 70 1.B 506 ? 1 +ATOM C CD GLU 1.B 1 70 . 10.201 39.500 -36.239 1.00 40.09 70 1.B 507 ? 1 +ATOM O OE1 GLU 1.B 1 70 . 9.516 38.634 -35.661 1.00 31.52 70 1.B 508 ? 1 +ATOM O OE2 GLU 1.B 1 70 . 10.074 40.727 -36.029 1.00 44.69 70 1.B 509 ? 1 +ATOM N N GLY 1.B 1 71 . 10.871 34.314 -36.941 1.00 23.05 71 1.B 510 ? 1 +ATOM C CA GLY 1.B 1 71 . 11.267 32.921 -37.036 1.00 19.14 71 1.B 511 ? 1 +ATOM C C GLY 1.B 1 71 . 10.225 32.075 -37.749 1.00 22.03 71 1.B 512 ? 1 +ATOM O O GLY 1.B 1 71 . 10.201 30.837 -37.661 1.00 18.73 71 1.B 513 ? 1 +ATOM N N ASP 1.B 1 72 . 9.342 32.710 -38.518 1.00 23.44 72 1.B 514 ? 1 +ATOM C CA ASP 1.B 1 72 . 8.250 31.995 -39.179 1.00 19.44 72 1.B 515 ? 1 +ATOM C C ASP 1.B 1 72 . 7.429 31.248 -38.100 1.00 16.14 72 1.B 516 ? 1 +ATOM O O ASP 1.B 1 72 . 6.988 30.140 -38.365 1.00 18.01 72 1.B 517 ? 1 +ATOM C CB ASP 1.B 1 72 . 8.795 31.008 -40.198 1.00 27.93 72 1.B 518 ? 1 +ATOM C CG ASP 1.B 1 72 . 7.719 30.364 -41.054 1.00 40.84 72 1.B 519 ? 1 +ATOM O OD1 ASP 1.B 1 72 . 6.712 31.041 -41.357 1.00 36.38 72 1.B 520 ? 1 +ATOM O OD2 ASP 1.B 1 72 . 7.844 29.154 -41.358 1.00 59.69 72 1.B 521 ? 1 +ATOM N N TYR 1.B 1 73 . 7.328 31.863 -36.935 1.00 21.30 73 1.B 522 ? 1 +ATOM C CA TYR 1.B 1 73 . 6.610 31.351 -35.774 1.00 18.62 73 1.B 523 ? 1 +ATOM C C TYR 1.B 1 73 . 7.108 30.030 -35.232 1.00 21.30 73 1.B 524 ? 1 +ATOM O O TYR 1.B 1 73 . 6.417 29.327 -34.481 1.00 19.87 73 1.B 525 ? 1 +ATOM C CB TYR 1.B 1 73 . 5.131 31.178 -36.189 1.00 19.98 73 1.B 526 ? 1 +ATOM C CG TYR 1.B 1 73 . 4.623 32.539 -36.647 1.00 21.30 73 1.B 527 ? 1 +ATOM C CD1 TYR 1.B 1 73 . 4.391 33.544 -35.716 1.00 20.65 73 1.B 528 ? 1 +ATOM C CD2 TYR 1.B 1 73 . 4.425 32.778 -38.008 1.00 20.71 73 1.B 529 ? 1 +ATOM C CE1 TYR 1.B 1 73 . 3.940 34.807 -36.090 1.00 19.76 73 1.B 530 ? 1 +ATOM C CE2 TYR 1.B 1 73 . 3.964 34.035 -38.382 1.00 19.29 73 1.B 531 ? 1 +ATOM C CZ TYR 1.B 1 73 . 3.745 35.016 -37.449 1.00 20.23 73 1.B 532 ? 1 +ATOM O OH TYR 1.B 1 73 . 3.285 36.252 -37.861 1.00 28.17 73 1.B 533 ? 1 +ATOM N N ILE 1.B 1 74 . 8.292 29.632 -35.659 1.00 16.05 74 1.B 534 ? 1 +ATOM C CA ILE 1.B 1 74 . 8.908 28.404 -35.188 1.00 18.46 74 1.B 535 ? 1 +ATOM C C ILE 1.B 1 74 . 9.488 28.753 -33.821 1.00 15.79 74 1.B 536 ? 1 +ATOM O O ILE 1.B 1 74 . 10.268 29.697 -33.683 1.00 17.60 74 1.B 537 ? 1 +ATOM C CB ILE 1.B 1 74 . 10.002 27.972 -36.167 1.00 19.33 74 1.B 538 ? 1 +ATOM C CG1 ILE 1.B 1 74 . 9.493 27.635 -37.574 1.00 19.77 74 1.B 539 ? 1 +ATOM C CG2 ILE 1.B 1 74 . 10.857 26.866 -35.560 1.00 17.80 74 1.B 540 ? 1 +ATOM C CD1 ILE 1.B 1 74 . 8.746 26.307 -37.640 1.00 20.50 74 1.B 541 ? 1 +ATOM N N THR 1.B 1 75 . 9.014 28.061 -32.785 1.00 15.53 75 1.B 542 ? 1 +ATOM C CA THR 1.B 1 75 . 9.350 28.458 -31.422 1.00 11.74 75 1.B 543 ? 1 +ATOM C C THR 1.B 1 75 . 10.761 28.036 -31.033 1.00 11.55 75 1.B 544 ? 1 +ATOM O O THR 1.B 1 75 . 11.364 27.201 -31.682 1.00 12.32 75 1.B 545 ? 1 +ATOM C CB THR 1.B 1 75 . 8.380 27.773 -30.429 1.00 10.79 75 1.B 546 ? 1 +ATOM O OG1 THR 1.B 1 75 . 8.496 26.355 -30.599 1.00 13.52 75 1.B 547 ? 1 +ATOM C CG2 THR 1.B 1 75 . 6.917 28.131 -30.706 1.00 9.83 75 1.B 548 ? 1 +ATOM N N LEU 1.B 1 76 . 11.191 28.497 -29.858 1.00 14.54 76 1.B 549 ? 1 +ATOM C CA LEU 1.B 1 76 . 12.494 28.081 -29.323 1.00 12.61 76 1.B 550 ? 1 +ATOM C C LEU 1.B 1 76 . 12.495 26.572 -29.109 1.00 15.54 76 1.B 551 ? 1 +ATOM O O LEU 1.B 1 76 . 13.447 25.917 -29.490 1.00 11.20 76 1.B 552 ? 1 +ATOM C CB LEU 1.B 1 76 . 12.712 28.825 -28.006 1.00 10.62 76 1.B 553 ? 1 +ATOM C CG LEU 1.B 1 76 . 14.065 28.555 -27.315 1.00 13.66 76 1.B 554 ? 1 +ATOM C CD1 LEU 1.B 1 76 . 15.218 28.846 -28.260 1.00 13.99 76 1.B 555 ? 1 +ATOM C CD2 LEU 1.B 1 76 . 14.158 29.343 -26.013 1.00 14.28 76 1.B 556 ? 1 +ATOM N N ASP 1.B 1 77 . 11.400 25.994 -28.589 1.00 14.00 77 1.B 557 ? 1 +ATOM C CA ASP 1.B 1 77 . 11.343 24.533 -28.395 1.00 15.59 77 1.B 558 ? 1 +ATOM C C ASP 1.B 1 77 . 11.477 23.813 -29.731 1.00 19.27 77 1.B 559 ? 1 +ATOM O O ASP 1.B 1 77 . 12.176 22.826 -29.907 1.00 15.91 77 1.B 560 ? 1 +ATOM C CB ASP 1.B 1 77 . 9.970 24.196 -27.791 1.00 13.38 77 1.B 561 ? 1 +ATOM C CG ASP 1.B 1 77 . 9.623 22.715 -27.868 1.00 17.66 77 1.B 562 ? 1 +ATOM O OD1 ASP 1.B 1 77 . 10.402 21.887 -27.383 1.00 25.28 77 1.B 563 ? 1 +ATOM O OD2 ASP 1.B 1 77 . 8.513 22.368 -28.305 1.00 19.07 77 1.B 564 ? 1 +ATOM N N ARG 1.B 1 78 . 10.778 24.285 -30.785 1.00 13.98 78 1.B 565 ? 1 +ATOM C CA ARG 1.B 1 78 . 10.913 23.544 -32.048 1.00 11.81 78 1.B 566 ? 1 +ATOM C C ARG 1.B 1 78 . 12.317 23.710 -32.642 1.00 10.47 78 1.B 567 ? 1 +ATOM O O ARG 1.B 1 78 . 12.926 22.792 -33.174 1.00 12.91 78 1.B 568 ? 1 +ATOM C CB ARG 1.B 1 78 . 9.888 24.142 -33.035 1.00 13.49 78 1.B 569 ? 1 +ATOM C CG ARG 1.B 1 78 . 10.004 23.533 -34.425 1.00 14.93 78 1.B 570 ? 1 +ATOM C CD ARG 1.B 1 78 . 9.511 22.097 -34.470 1.00 16.23 78 1.B 571 ? 1 +ATOM N NE ARG 1.B 1 78 . 9.661 21.587 -35.840 1.00 15.91 78 1.B 572 ? 1 +ATOM C CZ ARG 1.B 1 78 . 9.687 20.298 -36.150 1.00 16.21 78 1.B 573 ? 1 +ATOM N NH1 ARG 1.B 1 78 . 9.544 19.347 -35.238 1.00 13.84 78 1.B 574 ? 1 +ATOM N NH2 ARG 1.B 1 78 . 9.868 19.926 -37.417 1.00 17.84 78 1.B 575 ? 1 +ATOM N N ALA 1.B 1 79 . 12.863 24.922 -32.591 1.00 13.53 79 1.B 576 ? 1 +ATOM C CA ALA 1.B 1 79 . 14.188 25.149 -33.183 1.00 14.76 79 1.B 577 ? 1 +ATOM C C ALA 1.B 1 79 . 15.292 24.342 -32.524 1.00 20.32 79 1.B 578 ? 1 +ATOM O O ALA 1.B 1 79 . 16.285 23.972 -33.171 1.00 13.79 79 1.B 579 ? 1 +ATOM C CB ALA 1.B 1 79 . 14.476 26.651 -33.093 1.00 13.13 79 1.B 580 ? 1 +ATOM N N MET 1.B 1 80 . 15.189 24.042 -31.220 1.00 12.52 80 1.B 581 ? 1 +ATOM C CA MET 1.B 1 80 . 16.262 23.332 -30.533 1.00 12.44 80 1.B 582 ? 1 +ATOM C C MET 1.B 1 80 . 16.110 21.839 -30.613 1.00 14.39 80 1.B 583 ? 1 +ATOM O O MET 1.B 1 80 . 17.083 21.097 -30.539 1.00 14.52 80 1.B 584 ? 1 +ATOM C CB MET 1.B 1 80 . 16.310 23.835 -29.078 1.00 12.74 80 1.B 585 ? 1 +ATOM C CG MET 1.B 1 80 . 16.536 25.345 -29.002 1.00 14.27 80 1.B 586 ? 1 +ATOM S SD MET 1.B 1 80 . 18.103 25.851 -29.771 1.00 21.13 80 1.B 587 ? 1 +ATOM C CE MET 1.B 1 80 . 17.517 27.103 -30.923 1.00 22.71 80 1.B 588 ? 1 +ATOM N N HIS 1.B 1 81 . 14.890 21.292 -30.740 1.00 14.09 81 1.B 589 ? 1 +ATOM C CA HIS 1.B 1 81 . 14.729 19.859 -30.615 1.00 16.04 81 1.B 590 ? 1 +ATOM C C HIS 1.B 1 81 . 14.079 19.218 -31.827 1.00 15.57 81 1.B 591 ? 1 +ATOM O O HIS 1.B 1 81 . 13.820 18.009 -31.787 1.00 16.41 81 1.B 592 ? 1 +ATOM C CB HIS 1.B 1 81 . 13.822 19.487 -29.421 1.00 19.30 81 1.B 593 ? 1 +ATOM C CG HIS 1.B 1 81 . 14.032 20.278 -28.174 1.00 15.07 81 1.B 594 ? 1 +ATOM N ND1 HIS 1.B 1 81 . 13.319 21.402 -27.859 1.00 16.23 81 1.B 595 ? 1 +ATOM C CD2 HIS 1.B 1 81 . 14.860 20.066 -27.118 1.00 14.82 81 1.B 596 ? 1 +ATOM C CE1 HIS 1.B 1 81 . 13.703 21.847 -26.667 1.00 15.36 81 1.B 597 ? 1 +ATOM N NE2 HIS 1.B 1 81 . 14.641 21.047 -26.201 1.00 11.92 81 1.B 598 ? 1 +ATOM N N ALA 1.B 1 82 . 13.740 20.029 -32.822 1.00 15.19 82 1.B 599 ? 1 +ATOM C CA ALA 1.B 1 82 . 13.061 19.421 -33.965 1.00 13.69 82 1.B 600 ? 1 +ATOM C C ALA 1.B 1 82 . 13.753 18.220 -34.566 1.00 17.60 82 1.B 601 ? 1 +ATOM O O ALA 1.B 1 82 . 14.959 18.158 -34.838 1.00 18.56 82 1.B 602 ? 1 +ATOM C CB ALA 1.B 1 82 . 12.819 20.476 -35.043 1.00 13.94 82 1.B 603 ? 1 +ATOM N N THR 1.B 1 83 . 12.975 17.148 -34.811 1.00 19.04 83 1.B 604 ? 1 +ATOM C CA THR 1.B 1 83 . 13.595 15.963 -35.364 1.00 21.66 83 1.B 605 ? 1 +ATOM C C THR 1.B 1 83 . 13.252 15.715 -36.819 1.00 28.47 83 1.B 606 ? 1 +ATOM O O THR 1.B 1 83 . 13.977 14.971 -37.488 1.00 36.92 83 1.B 607 ? 1 +ATOM C CB THR 1.B 1 83 . 13.198 14.697 -34.565 1.00 26.64 83 1.B 608 ? 1 +ATOM O OG1 THR 1.B 1 83 . 11.771 14.590 -34.584 1.00 29.39 83 1.B 609 ? 1 +ATOM C CG2 THR 1.B 1 83 . 13.621 14.834 -33.113 0.00 26.64 83 1.B 610 ? 1 +ATOM N N ASP 1.B 1 84 . 12.114 16.224 -37.287 1.00 27.64 84 1.B 611 ? 1 +ATOM C CA ASP 1.B 1 84 . 11.738 15.825 -38.660 1.00 33.14 84 1.B 612 ? 1 +ATOM C C ASP 1.B 1 84 . 11.712 17.058 -39.551 1.00 30.49 84 1.B 613 ? 1 +ATOM O O ASP 1.B 1 84 . 10.686 17.626 -39.905 1.00 34.39 84 1.B 614 ? 1 +ATOM C CB ASP 1.B 1 84 . 10.383 15.142 -38.647 1.00 32.93 84 1.B 615 ? 1 +ATOM C CG ASP 1.B 1 84 . 10.331 13.823 -37.943 0.00 32.93 84 1.B 616 ? 1 +ATOM O OD1 ASP 1.B 1 84 . 11.405 13.116 -37.874 0.00 32.93 84 1.B 617 ? 1 +ATOM O OD2 ASP 1.B 1 84 . 9.237 13.391 -37.419 0.00 32.93 84 1.B 618 ? 1 +ATOM N N ILE 1.B 1 85 . 12.918 17.510 -39.896 1.00 28.12 85 1.B 619 ? 1 +ATOM C CA ILE 1.B 1 85 . 13.005 18.809 -40.565 1.00 25.41 85 1.B 620 ? 1 +ATOM C C ILE 1.B 1 85 . 13.021 18.660 -42.078 1.00 26.55 85 1.B 621 ? 1 +ATOM O O ILE 1.B 1 85 . 13.802 17.905 -42.645 1.00 25.63 85 1.B 622 ? 1 +ATOM C CB ILE 1.B 1 85 . 14.274 19.533 -40.103 1.00 22.50 85 1.B 623 ? 1 +ATOM C CG1 ILE 1.B 1 85 . 14.334 19.734 -38.576 1.00 18.96 85 1.B 624 ? 1 +ATOM C CG2 ILE 1.B 1 85 . 14.478 20.874 -40.812 1.00 20.46 85 1.B 625 ? 1 +ATOM C CD1 ILE 1.B 1 85 . 15.753 20.146 -38.177 1.00 15.36 85 1.B 626 ? 1 +ATOM N N ALA 1.B 1 86 . 12.150 19.433 -42.725 1.00 29.44 86 1.B 627 ? 1 +ATOM C CA ALA 1.B 1 86 . 12.078 19.295 -44.181 1.00 31.86 86 1.B 628 ? 1 +ATOM C C ALA 1.B 1 86 . 13.308 19.869 -44.868 1.00 24.38 86 1.B 629 ? 1 +ATOM O O ALA 1.B 1 86 . 13.788 20.956 -44.563 1.00 33.96 86 1.B 630 ? 1 +ATOM C CB ALA 1.B 1 86 . 10.788 19.912 -44.713 1.00 30.30 86 1.B 631 ? 1 +ATOM N N ALA 1.B 1 87 . 13.796 19.140 -45.855 1.00 27.18 87 1.B 632 ? 1 +ATOM C CA ALA 1.B 1 87 . 14.903 19.654 -46.674 1.00 29.18 87 1.B 633 ? 1 +ATOM C C ALA 1.B 1 87 . 14.403 20.875 -47.438 1.00 28.95 87 1.B 634 ? 1 +ATOM O O ALA 1.B 1 87 . 13.313 20.804 -48.025 1.00 37.30 87 1.B 635 ? 1 +ATOM C CB ALA 1.B 1 87 . 15.402 18.565 -47.610 1.00 26.99 87 1.B 636 ? 1 +ATOM N N ARG 1.B 1 88 . 15.126 21.984 -47.363 1.00 27.62 88 1.B 637 ? 1 +ATOM C CA ARG 1.B 1 88 . 14.742 23.218 -48.039 1.00 31.33 88 1.B 638 ? 1 +ATOM C C ARG 1.B 1 88 . 15.343 23.254 -49.448 1.00 33.53 88 1.B 639 ? 1 +ATOM O O ARG 1.B 1 88 . 16.548 23.053 -49.631 1.00 31.46 88 1.B 640 ? 1 +ATOM C CB ARG 1.B 1 88 . 15.266 24.419 -47.244 1.00 32.89 88 1.B 641 ? 1 +ATOM C CG ARG 1.B 1 88 . 14.328 25.006 -46.223 1.00 33.70 88 1.B 642 ? 1 +ATOM C CD ARG 1.B 1 88 . 13.725 23.974 -45.279 1.00 32.94 88 1.B 643 ? 1 +ATOM N NE ARG 1.B 1 88 . 12.926 24.646 -44.247 1.00 30.42 88 1.B 644 ? 1 +ATOM C CZ ARG 1.B 1 88 . 12.503 24.061 -43.123 1.00 30.62 88 1.B 645 ? 1 +ATOM N NH1 ARG 1.B 1 88 . 12.769 22.786 -42.873 1.00 28.54 88 1.B 646 ? 1 +ATOM N NH2 ARG 1.B 1 88 . 11.791 24.774 -42.258 1.00 25.59 88 1.B 647 ? 1 +ATOM N N ALA 1.B 1 89 . 14.537 23.488 -50.474 1.00 36.77 89 1.B 648 ? 1 +ATOM C CA ALA 1.B 1 89 . 15.057 23.464 -51.844 1.00 35.66 89 1.B 649 ? 1 +ATOM C C ALA 1.B 1 89 . 15.855 24.732 -52.136 1.00 39.21 89 1.B 650 ? 1 +ATOM O O ALA 1.B 1 89 . 16.778 24.707 -52.955 1.00 38.14 89 1.B 651 ? 1 +ATOM C CB ALA 1.B 1 89 . 13.917 23.302 -52.826 1.00 34.00 89 1.B 652 ? 1 +ATOM N N LYS 1.B 1 90 . 15.499 25.803 -51.434 1.00 38.69 90 1.B 653 ? 1 +ATOM C CA LYS 1.B 1 90 . 16.180 27.085 -51.480 1.00 38.14 90 1.B 654 ? 1 +ATOM C C LYS 1.B 1 90 . 16.929 27.384 -50.181 1.00 40.22 90 1.B 655 ? 1 +ATOM O O LYS 1.B 1 90 . 16.314 27.434 -49.113 1.00 49.73 90 1.B 656 ? 1 +ATOM C CB LYS 1.B 1 90 . 15.209 28.231 -51.771 1.00 40.21 90 1.B 657 ? 1 +ATOM C CG LYS 1.B 1 90 . 15.843 29.612 -51.587 1.00 41.18 90 1.B 658 ? 1 +ATOM C CD LYS 1.B 1 90 . 14.905 30.699 -52.098 1.00 42.56 90 1.B 659 ? 1 +ATOM C CE LYS 1.B 1 90 . 15.524 32.082 -51.988 1.00 42.37 90 1.B 660 ? 1 +ATOM N NZ LYS 1.B 1 90 . 14.939 33.033 -52.973 0.00 42.37 90 1.B 661 ? 1 +ATOM N N GLY 1.B 1 91 . 18.246 27.558 -50.278 1.00 33.89 91 1.B 662 ? 1 +ATOM C CA GLY 1.B 1 91 . 19.099 27.890 -49.163 1.00 38.58 91 1.B 663 ? 1 +ATOM C C GLY 1.B 1 91 . 19.480 26.775 -48.210 1.00 38.35 91 1.B 664 ? 1 +ATOM O O GLY 1.B 1 91 . 19.467 25.582 -48.522 1.00 43.78 91 1.B 665 ? 1 +ATOM N N ASN 1.B 1 92 . 19.864 27.179 -46.994 1.00 33.76 92 1.B 666 ? 1 +ATOM C CA ASN 1.B 1 92 . 20.326 26.235 -45.980 1.00 32.01 92 1.B 667 ? 1 +ATOM C C ASN 1.B 1 92 . 19.128 25.579 -45.288 1.00 26.41 92 1.B 668 ? 1 +ATOM O O ASN 1.B 1 92 . 18.312 26.327 -44.741 1.00 34.80 92 1.B 669 ? 1 +ATOM C CB ASN 1.B 1 92 . 21.102 27.028 -44.913 1.00 33.70 92 1.B 670 ? 1 +ATOM C CG ASN 1.B 1 92 . 22.335 27.700 -45.480 1.00 36.92 92 1.B 671 ? 1 +ATOM O OD1 ASN 1.B 1 92 . 23.096 27.068 -46.210 1.00 50.53 92 1.B 672 ? 1 +ATOM N ND2 ASN 1.B 1 92 . 22.569 28.970 -45.169 1.00 31.58 92 1.B 673 ? 1 +ATOM N N THR 1.B 1 93 . 19.066 24.263 -45.245 1.00 25.50 93 1.B 674 ? 1 +ATOM C CA THR 1.B 1 93 . 18.086 23.564 -44.416 1.00 26.43 93 1.B 675 ? 1 +ATOM C C THR 1.B 1 93 . 18.500 23.689 -42.947 1.00 20.83 93 1.B 676 ? 1 +ATOM O O THR 1.B 1 93 . 19.606 23.231 -42.629 1.00 24.52 93 1.B 677 ? 1 +ATOM C CB THR 1.B 1 93 . 18.052 22.058 -44.745 1.00 30.33 93 1.B 678 ? 1 +ATOM O OG1 THR 1.B 1 93 . 17.683 21.895 -46.118 1.00 32.83 93 1.B 679 ? 1 +ATOM C CG2 THR 1.B 1 93 . 17.017 21.333 -43.899 1.00 28.03 93 1.B 680 ? 1 +ATOM N N PRO 1.B 1 94 . 17.689 24.281 -42.100 1.00 20.41 94 1.B 681 ? 1 +ATOM C CA PRO 1.B 1 94 . 18.121 24.486 -40.703 1.00 20.10 94 1.B 682 ? 1 +ATOM C C PRO 1.B 1 94 . 18.406 23.158 -40.017 1.00 19.51 94 1.B 683 ? 1 +ATOM O O PRO 1.B 1 94 . 17.881 22.122 -40.435 1.00 19.68 94 1.B 684 ? 1 +ATOM C CB PRO 1.B 1 94 . 16.943 25.202 -40.042 1.00 17.59 94 1.B 685 ? 1 +ATOM C CG PRO 1.B 1 94 . 16.175 25.796 -41.194 1.00 17.96 94 1.B 686 ? 1 +ATOM C CD PRO 1.B 1 94 . 16.345 24.836 -42.345 1.00 19.44 94 1.B 687 ? 1 +ATOM N N THR 1.B 1 95 . 19.170 23.244 -38.917 1.00 16.59 95 1.B 688 ? 1 +ATOM C CA THR 1.B 1 95 . 19.347 22.074 -38.054 1.00 16.68 95 1.B 689 ? 1 +ATOM C C THR 1.B 1 95 . 18.954 22.511 -36.627 1.00 13.35 95 1.B 690 ? 1 +ATOM O O THR 1.B 1 95 . 18.988 23.700 -36.290 1.00 18.81 95 1.B 691 ? 1 +ATOM C CB THR 1.B 1 95 . 20.784 21.539 -37.941 1.00 19.17 95 1.B 692 ? 1 +ATOM O OG1 THR 1.B 1 95 . 21.647 22.647 -37.621 1.00 24.43 95 1.B 693 ? 1 +ATOM C CG2 THR 1.B 1 95 . 21.283 20.962 -39.253 1.00 28.93 95 1.B 694 ? 1 +ATOM N N SER 1.B 1 96 . 18.538 21.487 -35.892 1.00 17.03 96 1.B 695 ? 1 +ATOM C CA SER 1.B 1 96 . 18.392 21.644 -34.458 1.00 14.37 96 1.B 696 ? 1 +ATOM C C SER 1.B 1 96 . 19.508 20.860 -33.751 1.00 14.92 96 1.B 697 ? 1 +ATOM O O SER 1.B 1 96 . 20.192 20.040 -34.357 1.00 15.44 96 1.B 698 ? 1 +ATOM C CB SER 1.B 1 96 . 17.043 21.098 -33.957 1.00 14.87 96 1.B 699 ? 1 +ATOM O OG SER 1.B 1 96 . 16.988 19.695 -34.149 1.00 15.03 96 1.B 700 ? 1 +ATOM N N CYS 1.B 1 97 . 19.581 21.135 -32.435 1.00 17.02 97 1.B 701 ? 1 +ATOM C CA CYS 1.B 1 97 . 20.507 20.366 -31.620 1.00 16.27 97 1.B 702 ? 1 +ATOM C C CYS 1.B 1 97 . 20.252 18.884 -31.810 1.00 15.54 97 1.B 703 ? 1 +ATOM O O CYS 1.B 1 97 . 21.139 18.057 -32.008 1.00 12.90 97 1.B 704 ? 1 +ATOM C CB CYS 1.B 1 97 . 20.382 20.718 -30.131 1.00 15.07 97 1.B 705 ? 1 +ATOM S SG CYS 1.B 1 97 . 20.351 22.474 -29.728 1.00 17.07 97 1.B 706 ? 1 +ATOM N N VAL 1.B 1 98 . 18.979 18.513 -31.596 1.00 14.96 98 1.B 707 ? 1 +ATOM C CA VAL 1.B 1 98 . 18.667 17.085 -31.608 1.00 11.85 98 1.B 708 ? 1 +ATOM C C VAL 1.B 1 98 . 18.878 16.516 -32.998 1.00 13.02 98 1.B 709 ? 1 +ATOM O O VAL 1.B 1 98 . 19.362 15.404 -33.157 1.00 15.92 98 1.B 710 ? 1 +ATOM C CB VAL 1.B 1 98 . 17.185 16.940 -31.177 1.00 16.25 98 1.B 711 ? 1 +ATOM C CG1 VAL 1.B 1 98 . 16.684 15.524 -31.320 1.00 18.20 98 1.B 712 ? 1 +ATOM C CG2 VAL 1.B 1 98 . 17.031 17.454 -29.748 1.00 21.45 98 1.B 713 ? 1 +ATOM N N SER 1.B 1 99 . 18.450 17.263 -34.027 1.00 15.91 99 1.B 714 ? 1 +ATOM C CA SER 1.B 1 99 . 18.488 16.638 -35.355 1.00 15.11 99 1.B 715 ? 1 +ATOM C C SER 1.B 1 99 . 19.916 16.380 -35.788 1.00 15.16 99 1.B 716 ? 1 +ATOM O O SER 1.B 1 99 . 20.208 15.346 -36.405 1.00 17.68 99 1.B 717 ? 1 +ATOM C CB SER 1.B 1 99 . 17.728 17.511 -36.357 1.00 18.59 99 1.B 718 ? 1 +ATOM O OG SER 1.B 1 99 . 18.407 18.689 -36.731 1.00 17.47 99 1.B 719 ? 1 +ATOM N N CYS 1.B 1 100 . 20.837 17.315 -35.523 1.00 19.11 100 1.B 720 ? 1 +ATOM C CA CYS 1.B 1 100 . 22.203 17.031 -35.993 1.00 20.27 100 1.B 721 ? 1 +ATOM C C CYS 1.B 1 100 . 22.810 15.866 -35.236 1.00 16.75 100 1.B 722 ? 1 +ATOM O O CYS 1.B 1 100 . 23.424 14.953 -35.785 1.00 16.94 100 1.B 723 ? 1 +ATOM C CB CYS 1.B 1 100 . 23.083 18.286 -35.846 1.00 19.71 100 1.B 724 ? 1 +ATOM S SG CYS 1.B 1 100 . 24.792 17.909 -36.316 1.00 20.65 100 1.B 725 ? 1 +ATOM N N HIS 1.B 1 101 . 22.628 15.865 -33.911 1.00 13.27 101 1.B 726 ? 1 +ATOM C CA HIS 1.B 1 101 . 23.118 14.750 -33.122 1.00 16.00 101 1.B 727 ? 1 +ATOM C C HIS 1.B 1 101 . 22.559 13.414 -33.630 1.00 15.61 101 1.B 728 ? 1 +ATOM O O HIS 1.B 1 101 . 23.308 12.443 -33.762 1.00 17.68 101 1.B 729 ? 1 +ATOM C CB HIS 1.B 1 101 . 22.777 14.954 -31.631 1.00 15.63 101 1.B 730 ? 1 +ATOM C CG HIS 1.B 1 101 . 23.471 16.099 -30.958 1.00 16.29 101 1.B 731 ? 1 +ATOM N ND1 HIS 1.B 1 101 . 23.157 16.514 -29.685 1.00 14.97 101 1.B 732 ? 1 +ATOM C CD2 HIS 1.B 1 101 . 24.479 16.909 -31.353 1.00 17.75 101 1.B 733 ? 1 +ATOM C CE1 HIS 1.B 1 101 . 23.929 17.547 -29.342 1.00 16.79 101 1.B 734 ? 1 +ATOM N NE2 HIS 1.B 1 101 . 24.760 17.820 -30.354 1.00 16.22 101 1.B 735 ? 1 +ATOM N N GLN 1.B 1 102 . 21.263 13.353 -33.959 1.00 16.81 102 1.B 736 ? 1 +ATOM C CA GLN 1.B 1 102 . 20.695 12.119 -34.493 1.00 15.43 102 1.B 737 ? 1 +ATOM C C GLN 1.B 1 102 . 21.378 11.779 -35.827 1.00 16.08 102 1.B 738 ? 1 +ATOM O O GLN 1.B 1 102 . 21.634 10.613 -36.104 1.00 16.69 102 1.B 739 ? 1 +ATOM C CB GLN 1.B 1 102 . 19.188 12.264 -34.784 1.00 17.69 102 1.B 740 ? 1 +ATOM C CG GLN 1.B 1 102 . 18.282 12.155 -33.588 1.00 25.63 102 1.B 741 ? 1 +ATOM C CD GLN 1.B 1 102 . 18.571 10.904 -32.773 1.00 28.57 102 1.B 742 ? 1 +ATOM O OE1 GLN 1.B 1 102 . 18.155 9.796 -33.115 1.00 31.82 102 1.B 743 ? 1 +ATOM N NE2 GLN 1.B 1 102 . 19.444 11.107 -31.801 1.00 21.84 102 1.B 744 ? 1 +ATOM N N SER 1.B 1 103 . 21.660 12.825 -36.619 1.00 18.29 103 1.B 745 ? 1 +ATOM C CA SER 1.B 1 103 . 22.320 12.553 -37.900 1.00 20.80 103 1.B 746 ? 1 +ATOM C C SER 1.B 1 103 . 23.675 11.897 -37.653 1.00 17.98 103 1.B 747 ? 1 +ATOM O O SER 1.B 1 103 . 24.055 10.955 -38.358 1.00 22.75 103 1.B 748 ? 1 +ATOM C CB SER 1.B 1 103 . 22.530 13.836 -38.717 1.00 23.46 103 1.B 749 ? 1 +ATOM O OG SER 1.B 1 103 . 21.380 14.124 -39.486 1.00 42.92 103 1.B 750 ? 1 +ATOM N N GLU 1.B 1 104 . 24.399 12.421 -36.663 1.00 17.93 104 1.B 751 ? 1 +ATOM C CA GLU 1.B 1 104 . 25.664 11.758 -36.325 1.00 20.10 104 1.B 752 ? 1 +ATOM C C GLU 1.B 1 104 . 25.493 10.262 -36.071 1.00 22.90 104 1.B 753 ? 1 +ATOM O O GLU 1.B 1 104 . 26.308 9.508 -36.611 1.00 16.85 104 1.B 754 ? 1 +ATOM C CB GLU 1.B 1 104 . 26.340 12.405 -35.111 1.00 16.86 104 1.B 755 ? 1 +ATOM C CG GLU 1.B 1 104 . 26.665 13.880 -35.347 1.00 19.15 104 1.B 756 ? 1 +ATOM C CD GLU 1.B 1 104 . 27.941 14.046 -36.156 1.00 26.10 104 1.B 757 ? 1 +ATOM O OE1 GLU 1.B 1 104 . 28.948 13.422 -35.776 1.00 23.90 104 1.B 758 ? 1 +ATOM O OE2 GLU 1.B 1 104 . 27.915 14.799 -37.154 1.00 36.81 104 1.B 759 ? 1 +ATOM N N THR 1.B 1 105 . 24.451 9.841 -35.323 1.00 18.63 105 1.B 760 ? 1 +ATOM C CA THR 1.B 1 105 . 24.332 8.418 -34.980 1.00 15.06 105 1.B 761 ? 1 +ATOM C C THR 1.B 1 105 . 24.019 7.573 -36.211 1.00 17.19 105 1.B 762 ? 1 +ATOM O O THR 1.B 1 105 . 24.186 6.360 -36.240 1.00 22.57 105 1.B 763 ? 1 +ATOM C CB THR 1.B 1 105 . 23.251 8.108 -33.920 1.00 16.61 105 1.B 764 ? 1 +ATOM O OG1 THR 1.B 1 105 . 21.965 8.415 -34.459 1.00 16.97 105 1.B 765 ? 1 +ATOM C CG2 THR 1.B 1 105 . 23.397 8.971 -32.674 1.00 18.75 105 1.B 766 ? 1 +ATOM N N LYS 1.B 1 106 . 23.439 8.207 -37.217 1.00 16.10 106 1.B 767 ? 1 +ATOM C CA LYS 1.B 1 106 . 22.984 7.487 -38.403 1.00 20.69 106 1.B 768 ? 1 +ATOM C C LYS 1.B 1 106 . 24.027 7.430 -39.510 1.00 20.16 106 1.B 769 ? 1 +ATOM O O LYS 1.B 1 106 . 24.072 6.445 -40.245 1.00 23.21 106 1.B 770 ? 1 +ATOM C CB LYS 1.B 1 106 . 21.730 8.167 -38.965 1.00 23.49 106 1.B 771 ? 1 +ATOM C CG LYS 1.B 1 106 . 20.472 7.845 -38.152 1.00 25.06 106 1.B 772 ? 1 +ATOM C CD LYS 1.B 1 106 . 19.220 8.147 -38.959 0.00 25.06 106 1.B 773 ? 1 +ATOM C CE LYS 1.B 1 106 . 18.750 6.924 -39.729 0.00 25.06 106 1.B 774 ? 1 +ATOM N NZ LYS 1.B 1 106 . 17.565 7.224 -40.579 0.00 25.06 106 1.B 775 ? 1 +ATOM N N GLU 1.B 1 107 . 24.793 8.495 -39.680 1.00 27.51 107 1.B 776 ? 1 +ATOM C CA GLU 1.B 1 107 . 25.620 8.649 -40.883 1.00 30.53 107 1.B 777 ? 1 +ATOM C C GLU 1.B 1 107 . 27.055 8.229 -40.636 1.00 29.01 107 1.B 778 ? 1 +ATOM O O GLU 1.B 1 107 . 27.879 8.180 -41.550 1.00 30.01 107 1.B 779 ? 1 +ATOM C CB GLU 1.B 1 107 . 25.557 10.110 -41.347 1.00 33.19 107 1.B 780 ? 1 +ATOM C CG GLU 1.B 1 107 . 24.175 10.517 -41.843 1.00 37.79 107 1.B 781 ? 1 +ATOM C CD GLU 1.B 1 107 . 24.074 11.992 -42.162 1.00 45.28 107 1.B 782 ? 1 +ATOM O OE1 GLU 1.B 1 107 . 25.112 12.690 -42.155 1.00 40.05 107 1.B 783 ? 1 +ATOM O OE2 GLU 1.B 1 107 . 22.931 12.457 -42.385 1.00 59.52 107 1.B 784 ? 1 +ATOM N N ARG 1.B 1 108 . 27.369 7.969 -39.372 1.00 22.79 108 1.B 785 ? 1 +ATOM C CA ARG 1.B 1 108 . 28.706 7.522 -39.014 1.00 20.97 108 1.B 786 ? 1 +ATOM C C ARG 1.B 1 108 . 28.718 6.044 -38.692 1.00 24.33 108 1.B 787 ? 1 +ATOM O O ARG 1.B 1 108 . 28.044 5.619 -37.758 1.00 20.66 108 1.B 788 ? 1 +ATOM C CB ARG 1.B 1 108 . 29.251 8.343 -37.848 1.00 21.22 108 1.B 789 ? 1 +ATOM C CG ARG 1.B 1 108 . 29.296 9.828 -38.250 1.00 22.44 108 1.B 790 ? 1 +ATOM C CD ARG 1.B 1 108 . 29.622 10.669 -37.038 1.00 20.41 108 1.B 791 ? 1 +ATOM N NE ARG 1.B 1 108 . 30.798 10.190 -36.328 1.00 19.77 108 1.B 792 ? 1 +ATOM C CZ ARG 1.B 1 108 . 31.178 10.605 -35.123 1.00 24.98 108 1.B 793 ? 1 +ATOM N NH1 ARG 1.B 1 108 . 30.464 11.524 -34.475 1.00 25.68 108 1.B 794 ? 1 +ATOM N NH2 ARG 1.B 1 108 . 32.259 10.104 -34.551 1.00 25.69 108 1.B 795 ? 1 +ATOM N N ARG 1.B 1 109 . 29.512 5.287 -39.460 1.00 22.98 109 1.B 796 ? 1 +ATOM C CA ARG 1.B 1 109 . 29.482 3.835 -39.281 1.00 23.82 109 1.B 797 ? 1 +ATOM C C ARG 1.B 1 109 . 29.797 3.422 -37.855 1.00 24.41 109 1.B 798 ? 1 +ATOM O O ARG 1.B 1 109 . 29.271 2.402 -37.403 1.00 23.60 109 1.B 799 ? 1 +ATOM C CB ARG 1.B 1 109 . 30.435 3.198 -40.285 1.00 28.50 109 1.B 800 ? 1 +ATOM C CG ARG 1.B 1 109 . 30.620 1.697 -40.267 1.00 30.43 109 1.B 801 ? 1 +ATOM C CD ARG 1.B 1 109 . 31.751 1.326 -41.233 1.00 37.19 109 1.B 802 ? 1 +ATOM N NE ARG 1.B 1 109 . 31.633 -0.033 -41.753 1.00 44.13 109 1.B 803 ? 1 +ATOM C CZ ARG 1.B 1 109 . 32.533 -0.615 -42.540 1.00 44.19 109 1.B 804 ? 1 +ATOM N NH1 ARG 1.B 1 109 . 33.622 0.059 -42.895 1.00 45.80 109 1.B 805 ? 1 +ATOM N NH2 ARG 1.B 1 109 . 32.359 -1.853 -42.974 1.00 37.94 109 1.B 806 ? 1 +ATOM N N GLU 1.B 1 110 . 30.680 4.110 -37.118 1.00 17.65 110 1.B 807 ? 1 +ATOM C CA GLU 1.B 1 110 . 30.967 3.593 -35.775 1.00 18.28 110 1.B 808 ? 1 +ATOM C C GLU 1.B 1 110 . 29.771 3.800 -34.830 1.00 17.25 110 1.B 809 ? 1 +ATOM O O GLU 1.B 1 110 . 29.739 3.177 -33.765 1.00 21.35 110 1.B 810 ? 1 +ATOM C CB GLU 1.B 1 110 . 32.226 4.177 -35.144 1.00 19.91 110 1.B 811 ? 1 +ATOM C CG GLU 1.B 1 110 . 32.328 5.670 -34.953 1.00 21.38 110 1.B 812 ? 1 +ATOM C CD GLU 1.B 1 110 . 32.661 6.515 -36.166 1.00 22.54 110 1.B 813 ? 1 +ATOM O OE1 GLU 1.B 1 110 . 32.481 6.102 -37.334 1.00 22.46 110 1.B 814 ? 1 +ATOM O OE2 GLU 1.B 1 110 . 33.014 7.696 -35.939 1.00 24.74 110 1.B 815 ? 1 +ATOM N N CYS 1.B 1 111 . 28.841 4.657 -35.222 1.00 18.08 111 1.B 816 ? 1 +ATOM C CA CYS 1.B 1 111 . 27.682 4.887 -34.341 1.00 19.01 111 1.B 817 ? 1 +ATOM C C CYS 1.B 1 111 . 26.473 4.104 -34.847 1.00 17.75 111 1.B 818 ? 1 +ATOM O O CYS 1.B 1 111 . 25.587 3.728 -34.069 1.00 15.01 111 1.B 819 ? 1 +ATOM C CB CYS 1.B 1 111 . 27.291 6.370 -34.396 1.00 15.60 111 1.B 820 ? 1 +ATOM S SG CYS 1.B 1 111 . 28.603 7.570 -34.161 1.00 18.67 111 1.B 821 ? 1 +ATOM N N ALA 1.B 1 112 . 26.398 3.938 -36.168 1.00 17.00 112 1.B 822 ? 1 +ATOM C CA ALA 1.B 1 112 . 25.197 3.433 -36.829 1.00 17.68 112 1.B 823 ? 1 +ATOM C C ALA 1.B 1 112 . 24.852 1.977 -36.593 1.00 17.57 112 1.B 824 ? 1 +ATOM O O ALA 1.B 1 112 . 23.769 1.526 -37.002 1.00 23.32 112 1.B 825 ? 1 +ATOM C CB ALA 1.B 1 112 . 25.358 3.587 -38.355 1.00 20.32 112 1.B 826 ? 1 +ATOM N N GLY 1.B 1 113 . 25.762 1.156 -36.080 1.00 20.47 113 1.B 827 ? 1 +ATOM C CA GLY 1.B 1 113 . 25.372 -0.239 -35.815 1.00 21.26 113 1.B 828 ? 1 +ATOM C C GLY 1.B 1 113 . 24.481 -0.271 -34.582 1.00 20.80 113 1.B 829 ? 1 +ATOM O O GLY 1.B 1 113 . 23.311 -0.648 -34.646 1.00 21.93 113 1.B 830 ? 1 +ATOM N N CYS 1.B 1 114 . 25.009 0.160 -33.442 1.00 17.94 114 1.B 831 ? 1 +ATOM C CA CYS 1.B 1 114 . 24.170 0.180 -32.231 1.00 16.09 114 1.B 832 ? 1 +ATOM C C CYS 1.B 1 114 . 22.926 1.038 -32.441 1.00 13.84 114 1.B 833 ? 1 +ATOM O O CYS 1.B 1 114 . 21.811 0.751 -32.004 1.00 17.06 114 1.B 834 ? 1 +ATOM C CB CYS 1.B 1 114 . 24.996 0.884 -31.113 1.00 14.22 114 1.B 835 ? 1 +ATOM S SG CYS 1.B 1 114 . 26.305 -0.149 -30.429 1.00 16.41 114 1.B 836 ? 1 +ATOM N N HIS 1.B 1 115 . 23.132 2.214 -33.039 1.00 14.54 115 1.B 837 ? 1 +ATOM C CA HIS 1.B 1 115 . 22.025 3.113 -33.326 1.00 16.34 115 1.B 838 ? 1 +ATOM C C HIS 1.B 1 115 . 21.068 2.632 -34.392 1.00 17.83 115 1.B 839 ? 1 +ATOM O O HIS 1.B 1 115 . 20.002 3.219 -34.623 1.00 18.04 115 1.B 840 ? 1 +ATOM C CB HIS 1.B 1 115 . 22.539 4.550 -33.549 1.00 18.94 115 1.B 841 ? 1 +ATOM C CG HIS 1.B 1 115 . 22.933 5.127 -32.204 1.00 16.03 115 1.B 842 ? 1 +ATOM N ND1 HIS 1.B 1 115 . 21.945 5.612 -31.374 1.00 15.78 115 1.B 843 ? 1 +ATOM C CD2 HIS 1.B 1 115 . 24.079 5.187 -31.492 1.00 14.17 115 1.B 844 ? 1 +ATOM C CE1 HIS 1.B 1 115 . 22.486 6.040 -30.246 1.00 18.53 115 1.B 845 ? 1 +ATOM N NE2 HIS 1.B 1 115 . 23.785 5.806 -30.287 1.00 20.21 115 1.B 846 ? 1 +ATOM N N ALA 1.B 1 116 . 21.323 1.472 -34.988 1.00 16.52 116 1.B 847 ? 1 +ATOM C CA ALA 1.B 1 116 . 20.323 0.833 -35.823 1.00 17.01 116 1.B 848 ? 1 +ATOM C C ALA 1.B 1 116 . 19.356 0.043 -34.948 1.00 16.38 116 1.B 849 ? 1 +ATOM O O ALA 1.B 1 116 . 18.273 -0.305 -35.415 1.00 20.16 116 1.B 850 ? 1 +ATOM C CB ALA 1.B 1 116 . 20.939 -0.124 -36.830 1.00 15.41 116 1.B 851 ? 1 +ATOM N N ILE 1.B 1 117 . 19.726 -0.272 -33.708 0.54 13.24 117 1.B 852 ? 1 +ATOM C CA ILE 1.B 1 117 . 18.886 -1.148 -32.903 0.54 15.55 117 1.B 853 ? 1 +ATOM C C ILE 1.B 1 117 . 18.628 -0.699 -31.471 0.54 15.76 117 1.B 854 ? 1 +ATOM O O ILE 1.B 1 117 . 18.031 -1.480 -30.712 0.54 12.42 117 1.B 855 ? 1 +ATOM C CB ILE 1.B 1 117 . 19.489 -2.572 -32.826 0.54 15.28 117 1.B 856 ? 1 +ATOM C CG1 ILE 1.B 1 117 . 20.796 -2.601 -32.025 0.54 17.57 117 1.B 857 ? 1 +ATOM C CG2 ILE 1.B 1 117 . 19.674 -3.155 -34.220 0.54 16.44 117 1.B 858 ? 1 +ATOM C CD1 ILE 1.B 1 117 . 21.305 -3.989 -31.731 0.54 13.95 117 1.B 859 ? 1 +ATOM N N THR 1.B 1 118 . 19.081 0.484 -31.065 0.54 16.58 118 1.B 860 ? 1 +ATOM C CA THR 1.B 1 118 . 18.868 0.942 -29.697 0.54 17.62 118 1.B 861 ? 1 +ATOM C C THR 1.B 1 118 . 17.379 1.257 -29.480 0.54 19.64 118 1.B 862 ? 1 +ATOM O O THR 1.B 1 118 . 16.693 1.568 -30.450 0.54 16.00 118 1.B 863 ? 1 +ATOM C CB THR 1.B 1 118 . 19.640 2.229 -29.340 0.54 20.08 118 1.B 864 ? 1 +ATOM O OG1 THR 1.B 1 118 . 19.314 3.282 -30.265 0.54 25.41 118 1.B 865 ? 1 +ATOM C CG2 THR 1.B 1 118 . 21.145 2.031 -29.360 0.54 15.10 118 1.B 866 ? 1 +ATOM N N THR 1.B 1 119 . 16.982 1.237 -28.213 0.54 17.31 119 1.B 867 ? 1 +ATOM C CA THR 1.B 1 119 . 15.617 1.587 -27.802 0.54 16.78 119 1.B 868 ? 1 +ATOM C C THR 1.B 1 119 . 15.656 3.042 -27.346 0.54 21.97 119 1.B 869 ? 1 +ATOM O O THR 1.B 1 119 . 16.213 3.359 -26.296 0.54 18.72 119 1.B 870 ? 1 +ATOM C CB THR 1.B 1 119 . 15.188 0.635 -26.674 0.54 20.53 119 1.B 871 ? 1 +ATOM O OG1 THR 1.B 1 119 . 14.948 -0.665 -27.228 0.54 21.13 119 1.B 872 ? 1 +ATOM C CG2 THR 1.B 1 119 . 13.911 1.056 -25.977 0.54 20.10 119 1.B 873 ? 1 +ATOM N N PRO 1.B 1 120 . 15.213 3.934 -28.222 0.54 25.47 120 1.B 874 ? 1 +ATOM C CA PRO 1.B 1 120 . 15.342 5.375 -27.991 0.54 25.92 120 1.B 875 ? 1 +ATOM C C PRO 1.B 1 120 . 14.895 5.807 -26.613 0.54 25.56 120 1.B 876 ? 1 +ATOM O O PRO 1.B 1 120 . 13.921 5.322 -26.036 0.54 27.68 120 1.B 877 ? 1 +ATOM C CB PRO 1.B 1 120 . 14.467 5.978 -29.092 0.54 27.49 120 1.B 878 ? 1 +ATOM C CG PRO 1.B 1 120 . 14.638 5.000 -30.214 0.54 27.95 120 1.B 879 ? 1 +ATOM C CD PRO 1.B 1 120 . 14.613 3.646 -29.541 0.54 27.88 120 1.B 880 ? 1 +ATOM N N LYS 1.B 1 121 . 15.659 6.747 -26.018 0.54 26.18 121 1.B 881 ? 1 +ATOM C CA LYS 1.B 1 121 . 15.248 7.063 -24.664 1.00 24.69 121 1.B 882 ? 1 +ATOM C C LYS 1.B 1 121 . 15.438 8.487 -24.150 1.00 21.92 121 1.B 883 ? 1 +ATOM O O LYS 1.B 1 121 . 16.474 8.861 -23.606 1.00 26.89 121 1.B 884 ? 1 +ATOM C CB LYS 1.B 1 121 . 15.867 6.063 -23.688 1.00 26.65 121 1.B 885 ? 1 +ATOM C CG LYS 1.B 1 121 . 15.092 5.988 -22.375 1.00 28.49 121 1.B 886 ? 1 +ATOM C CD LYS 1.B 1 121 . 15.217 4.602 -21.752 1.00 33.45 121 1.B 887 ? 1 +ATOM C CE LYS 1.B 1 121 . 14.521 4.545 -20.402 0.00 33.45 121 1.B 888 ? 1 +ATOM N NZ LYS 1.B 1 121 . 15.092 3.484 -19.527 0.00 33.45 121 1.B 889 ? 1 +ATOM N N ASP 1.B 1 122 . 14.394 9.270 -24.338 1.00 21.01 122 1.B 890 ? 1 +ATOM C CA ASP 1.B 1 122 . 14.442 10.710 -24.102 1.00 21.21 122 1.B 891 ? 1 +ATOM C C ASP 1.B 1 122 . 13.966 11.005 -22.679 1.00 17.63 122 1.B 892 ? 1 +ATOM O O ASP 1.B 1 122 . 12.984 11.731 -22.490 1.00 17.61 122 1.B 893 ? 1 +ATOM C CB ASP 1.B 1 122 . 13.569 11.405 -25.141 1.00 20.78 122 1.B 894 ? 1 +ATOM C CG ASP 1.B 1 122 . 14.137 11.428 -26.543 1.00 32.97 122 1.B 895 ? 1 +ATOM O OD1 ASP 1.B 1 122 . 15.266 10.941 -26.760 1.00 49.33 122 1.B 896 ? 1 +ATOM O OD2 ASP 1.B 1 122 . 13.468 11.956 -27.477 1.00 47.59 122 1.B 897 ? 1 +ATOM N N ASP 1.B 1 123 . 14.694 10.441 -21.728 1.00 16.84 123 1.B 898 ? 1 +ATOM C CA ASP 1.B 1 123 . 14.353 10.595 -20.307 1.00 18.26 123 1.B 899 ? 1 +ATOM C C ASP 1.B 1 123 . 15.090 11.770 -19.673 1.00 16.82 123 1.B 900 ? 1 +ATOM O O ASP 1.B 1 123 . 15.728 12.559 -20.353 1.00 13.41 123 1.B 901 ? 1 +ATOM C CB ASP 1.B 1 123 . 14.764 9.322 -19.556 1.00 19.54 123 1.B 902 ? 1 +ATOM C CG ASP 1.B 1 123 . 16.204 8.930 -19.747 1.00 24.95 123 1.B 903 ? 1 +ATOM O OD1 ASP 1.B 1 123 . 17.061 9.703 -20.233 1.00 21.68 123 1.B 904 ? 1 +ATOM O OD2 ASP 1.B 1 123 . 16.532 7.754 -19.436 1.00 30.55 123 1.B 905 ? 1 +ATOM N N GLU 1.B 1 124 . 14.941 11.938 -18.360 1.00 17.87 124 1.B 906 ? 1 +ATOM C CA GLU 1.B 1 124 . 15.497 13.119 -17.701 1.00 17.23 124 1.B 907 ? 1 +ATOM C C GLU 1.B 1 124 . 16.997 13.238 -17.952 1.00 16.61 124 1.B 908 ? 1 +ATOM O O GLU 1.B 1 124 . 17.505 14.345 -18.091 1.00 19.11 124 1.B 909 ? 1 +ATOM C CB GLU 1.B 1 124 . 15.319 13.052 -16.172 1.00 18.34 124 1.B 910 ? 1 +ATOM C CG GLU 1.B 1 124 . 13.913 13.312 -15.714 1.00 24.81 124 1.B 911 ? 1 +ATOM C CD GLU 1.B 1 124 . 13.783 13.729 -14.258 1.00 20.25 124 1.B 912 ? 1 +ATOM O OE1 GLU 1.B 1 124 . 14.766 14.087 -13.573 1.00 24.61 124 1.B 913 ? 1 +ATOM O OE2 GLU 1.B 1 124 . 12.622 13.656 -13.808 1.00 18.58 124 1.B 914 ? 1 +ATOM N N ALA 1.B 1 125 . 17.685 12.098 -17.974 1.00 14.79 125 1.B 915 ? 1 +ATOM C CA ALA 1.B 1 125 . 19.138 12.127 -18.067 1.00 17.94 125 1.B 916 ? 1 +ATOM C C ALA 1.B 1 125 . 19.523 12.605 -19.472 1.00 18.06 125 1.B 917 ? 1 +ATOM O O ALA 1.B 1 125 . 20.533 13.276 -19.604 1.00 14.27 125 1.B 918 ? 1 +ATOM C CB ALA 1.B 1 125 . 19.746 10.751 -17.832 1.00 22.37 125 1.B 919 ? 1 +ATOM N N TRP 1.B 1 126 . 18.685 12.298 -20.453 1.00 14.16 126 1.B 920 ? 1 +ATOM C CA TRP 1.B 1 126 . 18.887 12.839 -21.807 1.00 12.99 126 1.B 921 ? 1 +ATOM C C TRP 1.B 1 126 . 18.695 14.346 -21.824 1.00 16.30 126 1.B 922 ? 1 +ATOM O O TRP 1.B 1 126 . 19.569 15.099 -22.315 1.00 14.89 126 1.B 923 ? 1 +ATOM C CB TRP 1.B 1 126 . 17.900 12.150 -22.767 1.00 12.76 126 1.B 924 ? 1 +ATOM C CG TRP 1.B 1 126 . 18.082 12.500 -24.222 1.00 11.33 126 1.B 925 ? 1 +ATOM C CD1 TRP 1.B 1 126 . 19.067 12.051 -25.055 1.00 14.86 126 1.B 926 ? 1 +ATOM C CD2 TRP 1.B 1 126 . 17.251 13.338 -25.020 1.00 12.16 126 1.B 927 ? 1 +ATOM N NE1 TRP 1.B 1 126 . 18.893 12.570 -26.322 1.00 14.57 126 1.B 928 ? 1 +ATOM C CE2 TRP 1.B 1 126 . 17.776 13.367 -26.320 1.00 13.70 126 1.B 929 ? 1 +ATOM C CE3 TRP 1.B 1 126 . 16.090 14.073 -24.763 1.00 12.11 126 1.B 930 ? 1 +ATOM C CZ2 TRP 1.B 1 126 . 17.186 14.096 -27.343 1.00 15.79 126 1.B 931 ? 1 +ATOM C CZ3 TRP 1.B 1 126 . 15.508 14.793 -25.779 1.00 13.23 126 1.B 932 ? 1 +ATOM C CH2 TRP 1.B 1 126 . 16.061 14.812 -27.068 1.00 16.33 126 1.B 933 ? 1 +ATOM N N CYS 1.B 1 127 . 17.552 14.816 -21.287 1.00 15.36 127 1.B 934 ? 1 +ATOM C CA CYS 1.B 1 127 . 17.351 16.257 -21.213 1.00 15.47 127 1.B 935 ? 1 +ATOM C C CYS 1.B 1 127 . 18.516 16.956 -20.514 1.00 16.54 127 1.B 936 ? 1 +ATOM O O CYS 1.B 1 127 . 18.949 18.044 -20.895 1.00 12.52 127 1.B 937 ? 1 +ATOM C CB CYS 1.B 1 127 . 16.096 16.659 -20.425 1.00 12.56 127 1.B 938 ? 1 +ATOM S SG CYS 1.B 1 127 . 14.553 15.833 -20.844 1.00 14.67 127 1.B 939 ? 1 +ATOM N N ALA 1.B 1 128 . 18.962 16.395 -19.398 1.00 14.68 128 1.B 940 ? 1 +ATOM C CA ALA 1.B 1 128 . 19.958 17.073 -18.558 1.00 12.39 128 1.B 941 ? 1 +ATOM C C ALA 1.B 1 128 . 21.329 17.111 -19.207 1.00 13.32 128 1.B 942 ? 1 +ATOM O O ALA 1.B 1 128 . 22.229 17.833 -18.747 1.00 13.06 128 1.B 943 ? 1 +ATOM C CB ALA 1.B 1 128 . 20.006 16.356 -17.201 1.00 17.54 128 1.B 944 ? 1 +ATOM N N THR 1.B 1 129 . 21.511 16.326 -20.275 1.00 11.45 129 1.B 945 ? 1 +ATOM C CA THR 1.B 1 129 . 22.801 16.382 -20.982 1.00 13.88 129 1.B 946 ? 1 +ATOM C C THR 1.B 1 129 . 23.007 17.777 -21.544 1.00 16.46 129 1.B 947 ? 1 +ATOM O O THR 1.B 1 129 . 24.105 18.344 -21.535 1.00 13.27 129 1.B 948 ? 1 +ATOM C CB THR 1.B 1 129 . 22.841 15.325 -22.115 1.00 14.25 129 1.B 949 ? 1 +ATOM O OG1 THR 1.B 1 129 . 22.697 14.036 -21.475 1.00 17.11 129 1.B 950 ? 1 +ATOM C CG2 THR 1.B 1 129 . 24.182 15.362 -22.833 1.00 13.04 129 1.B 951 ? 1 +ATOM N N CYS 1.B 1 130 . 21.912 18.384 -22.017 1.00 13.10 130 1.B 952 ? 1 +ATOM C CA CYS 1.B 1 130 . 21.978 19.778 -22.436 1.00 14.05 130 1.B 953 ? 1 +ATOM C C CYS 1.B 1 130 . 21.502 20.790 -21.403 1.00 15.40 130 1.B 954 ? 1 +ATOM O O CYS 1.B 1 130 . 22.100 21.875 -21.267 1.00 14.52 130 1.B 955 ? 1 +ATOM C CB CYS 1.B 1 130 . 21.087 19.942 -23.691 1.00 15.07 130 1.B 956 ? 1 +ATOM S SG CYS 1.B 1 130 . 21.662 18.991 -25.103 1.00 13.86 130 1.B 957 ? 1 +ATOM N N HIS 1.B 1 131 . 20.397 20.511 -20.716 1.00 9.39 131 1.B 958 ? 1 +ATOM C CA HIS 1.B 1 131 . 19.851 21.446 -19.718 1.00 9.64 131 1.B 959 ? 1 +ATOM C C HIS 1.B 1 131 . 20.633 21.231 -18.422 1.00 15.30 131 1.B 960 ? 1 +ATOM O O HIS 1.B 1 131 . 20.265 20.371 -17.610 1.00 15.41 131 1.B 961 ? 1 +ATOM C CB HIS 1.B 1 131 . 18.366 21.107 -19.550 1.00 12.11 131 1.B 962 ? 1 +ATOM C CG HIS 1.B 1 131 . 17.574 21.460 -20.781 1.00 10.08 131 1.B 963 ? 1 +ATOM N ND1 HIS 1.B 1 131 . 17.186 22.767 -20.966 1.00 12.41 131 1.B 964 ? 1 +ATOM C CD2 HIS 1.B 1 131 . 17.111 20.785 -21.854 1.00 9.68 131 1.B 965 ? 1 +ATOM C CE1 HIS 1.B 1 131 . 16.502 22.864 -22.085 1.00 11.76 131 1.B 966 ? 1 +ATOM N NE2 HIS 1.B 1 131 . 16.423 21.694 -22.660 1.00 12.57 131 1.B 967 ? 1 +ATOM N N ASP 1.B 1 132 . 21.772 21.921 -18.409 1.00 16.37 132 1.B 968 ? 1 +ATOM C CA ASP 1.B 1 132 . 22.947 21.514 -17.659 1.00 18.92 132 1.B 969 ? 1 +ATOM C C ASP 1.B 1 132 . 23.587 22.609 -16.813 1.00 19.85 132 1.B 970 ? 1 +ATOM O O ASP 1.B 1 132 . 24.717 22.371 -16.341 1.00 25.02 132 1.B 971 ? 1 +ATOM C CB ASP 1.B 1 132 . 23.984 20.938 -18.643 1.00 21.59 132 1.B 972 ? 1 +ATOM C CG ASP 1.B 1 132 . 24.541 21.859 -19.701 1.00 25.64 132 1.B 973 ? 1 +ATOM O OD1 ASP 1.B 1 132 . 24.245 23.064 -19.699 1.00 20.32 132 1.B 974 ? 1 +ATOM O OD2 ASP 1.B 1 132 . 25.367 21.449 -20.558 1.00 37.50 132 1.B 975 ? 1 +ATOM N N ILE 1.B 1 133 . 22.949 23.720 -16.556 1.00 18.92 133 1.B 976 ? 1 +ATOM C CA ILE 1.B 1 133 . 23.509 24.867 -15.831 1.00 22.08 133 1.B 977 ? 1 +ATOM C C ILE 1.B 1 133 . 24.110 24.635 -14.459 1.00 24.93 133 1.B 978 ? 1 +ATOM O O ILE 1.B 1 133 . 23.583 23.868 -13.653 1.00 22.99 133 1.B 979 ? 1 +ATOM C CB ILE 1.B 1 133 . 22.400 25.935 -15.640 1.00 18.62 133 1.B 980 ? 1 +ATOM C CG1 ILE 1.B 1 133 . 22.969 27.355 -15.468 1.00 18.44 133 1.B 981 ? 1 +ATOM C CG2 ILE 1.B 1 133 . 21.494 25.534 -14.477 1.00 15.46 133 1.B 982 ? 1 +ATOM C CD1 ILE 1.B 1 133 . 24.003 27.720 -16.507 1.00 18.42 133 1.B 983 ? 1 +ATOM N N THR 1.B 1 134 . 25.192 25.376 -14.147 1.00 22.67 134 1.B 984 ? 1 +ATOM C CA THR 1.B 1 134 . 25.787 25.414 -12.823 1.00 22.22 134 1.B 985 ? 1 +ATOM C C THR 1.B 1 134 . 24.735 25.765 -11.771 1.00 24.36 134 1.B 986 ? 1 +ATOM O O THR 1.B 1 134 . 23.930 26.686 -11.882 1.00 22.97 134 1.B 987 ? 1 +ATOM C CB THR 1.B 1 134 . 26.955 26.405 -12.730 1.00 25.36 134 1.B 988 ? 1 +ATOM O OG1 THR 1.B 1 134 . 27.432 26.475 -11.383 1.00 30.37 134 1.B 989 ? 1 +ATOM C CG2 THR 1.B 1 134 . 26.502 27.828 -13.069 1.00 22.65 134 1.B 990 ? 1 +ATOM N N PRO 1.B 1 135 . 24.794 25.033 -10.656 1.00 30.88 135 1.B 991 ? 1 +ATOM C CA PRO 1.B 1 135 . 23.950 25.337 -9.502 1.00 32.84 135 1.B 992 ? 1 +ATOM C C PRO 1.B 1 135 . 24.176 26.749 -8.973 1.00 31.44 135 1.B 993 ? 1 +ATOM O O PRO 1.B 1 135 . 23.296 27.302 -8.304 1.00 35.94 135 1.B 994 ? 1 +ATOM C CB PRO 1.B 1 135 . 24.408 24.333 -8.435 1.00 35.36 135 1.B 995 ? 1 +ATOM C CG PRO 1.B 1 135 . 25.129 23.262 -9.182 1.00 33.78 135 1.B 996 ? 1 +ATOM C CD PRO 1.B 1 135 . 25.668 23.861 -10.447 1.00 27.09 135 1.B 997 ? 1 +ATOM N N SER 1.B 1 136 . 25.321 27.363 -9.293 1.00 28.80 136 1.B 998 ? 1 +ATOM C CA SER 1.B 1 136 . 25.584 28.718 -8.847 1.00 27.22 136 1.B 999 ? 1 +ATOM C C SER 1.B 1 136 . 24.721 29.769 -9.526 1.00 31.11 136 1.B 1000 ? 1 +ATOM O O SER 1.B 1 136 . 24.641 30.892 -8.996 1.00 24.02 136 1.B 1001 ? 1 +ATOM C CB SER 1.B 1 136 . 27.054 29.099 -9.052 1.00 30.52 136 1.B 1002 ? 1 +ATOM O OG SER 1.B 1 136 . 27.886 28.071 -8.540 1.00 37.51 136 1.B 1003 ? 1 +ATOM N N MET 1.B 1 137 . 24.077 29.464 -10.667 1.00 23.51 137 1.B 1004 ? 1 +ATOM C CA MET 1.B 1 137 . 23.266 30.557 -11.231 1.00 24.67 137 1.B 1005 ? 1 +ATOM C C MET 1.B 1 137 . 22.144 30.915 -10.260 1.00 22.88 137 1.B 1006 ? 1 +ATOM O O MET 1.B 1 137 . 21.484 30.029 -9.714 1.00 22.46 137 1.B 1007 ? 1 +ATOM C CB MET 1.B 1 137 . 22.684 30.146 -12.582 1.00 25.58 137 1.B 1008 ? 1 +ATOM C CG MET 1.B 1 137 . 21.662 31.163 -13.107 1.00 24.36 137 1.B 1009 ? 1 +ATOM S SD MET 1.B 1 137 . 20.892 30.613 -14.645 1.00 22.82 137 1.B 1010 ? 1 +ATOM C CE MET 1.B 1 137 . 19.649 29.486 -14.006 1.00 26.58 137 1.B 1011 ? 1 +ATOM N N THR 1.B 1 138 . 21.905 32.190 -9.977 1.00 24.18 138 1.B 1012 ? 1 +ATOM C CA THR 1.B 1 138 . 20.838 32.571 -9.050 1.00 25.78 138 1.B 1013 ? 1 +ATOM C C THR 1.B 1 138 . 19.559 32.914 -9.805 1.00 26.00 138 1.B 1014 ? 1 +ATOM O O THR 1.B 1 138 . 19.632 33.214 -10.995 1.00 23.18 138 1.B 1015 ? 1 +ATOM C CB THR 1.B 1 138 . 21.252 33.846 -8.283 1.00 24.08 138 1.B 1016 ? 1 +ATOM O OG1 THR 1.B 1 138 . 21.227 34.930 -9.238 1.00 25.28 138 1.B 1017 ? 1 +ATOM C CG2 THR 1.B 1 138 . 22.682 33.687 -7.788 1.00 28.13 138 1.B 1018 ? 1 +ATOM N N PRO 1.B 1 139 . 18.413 32.906 -9.137 1.00 27.21 139 1.B 1019 ? 1 +ATOM C CA PRO 1.B 1 139 . 17.164 33.279 -9.816 1.00 24.15 139 1.B 1020 ? 1 +ATOM C C PRO 1.B 1 139 . 17.269 34.634 -10.481 1.00 22.32 139 1.B 1021 ? 1 +ATOM O O PRO 1.B 1 139 . 16.820 34.904 -11.597 1.00 21.40 139 1.B 1022 ? 1 +ATOM C CB PRO 1.B 1 139 . 16.118 33.249 -8.702 1.00 26.69 139 1.B 1023 ? 1 +ATOM C CG PRO 1.B 1 139 . 16.708 32.373 -7.642 1.00 26.74 139 1.B 1024 ? 1 +ATOM C CD PRO 1.B 1 139 . 18.201 32.590 -7.718 1.00 28.03 139 1.B 1025 ? 1 +ATOM N N SER 1.B 1 140 . 17.990 35.571 -9.840 1.00 24.54 140 1.B 1026 ? 1 +ATOM C CA SER 1.B 1 140 . 18.163 36.875 -10.459 1.00 24.85 140 1.B 1027 ? 1 +ATOM C C SER 1.B 1 140 . 18.883 36.785 -11.791 1.00 21.99 140 1.B 1028 ? 1 +ATOM O O SER 1.B 1 140 . 18.497 37.429 -12.769 1.00 23.69 140 1.B 1029 ? 1 +ATOM C CB SER 1.B 1 140 . 18.914 37.808 -9.492 1.00 30.51 140 1.B 1030 ? 1 +ATOM O OG SER 1.B 1 140 . 18.093 38.152 -8.382 1.00 39.73 140 1.B 1031 ? 1 +ATOM N N GLU 1.B 1 141 . 19.916 35.949 -11.910 1.00 20.04 141 1.B 1032 ? 1 +ATOM C CA GLU 1.B 1 141 . 20.623 35.837 -13.177 1.00 19.86 141 1.B 1033 ? 1 +ATOM C C GLU 1.B 1 141 . 19.751 35.195 -14.245 1.00 19.73 141 1.B 1034 ? 1 +ATOM O O GLU 1.B 1 141 . 19.843 35.525 -15.411 1.00 22.21 141 1.B 1035 ? 1 +ATOM C CB GLU 1.B 1 141 . 21.892 34.997 -13.031 1.00 20.93 141 1.B 1036 ? 1 +ATOM C CG GLU 1.B 1 141 . 23.022 35.747 -12.364 1.00 21.49 141 1.B 1037 ? 1 +ATOM C CD GLU 1.B 1 141 . 24.179 34.885 -11.923 1.00 23.82 141 1.B 1038 ? 1 +ATOM O OE1 GLU 1.B 1 141 . 23.995 33.826 -11.283 1.00 22.96 141 1.B 1039 ? 1 +ATOM O OE2 GLU 1.B 1 141 . 25.317 35.334 -12.235 1.00 27.48 141 1.B 1040 ? 1 +ATOM N N MET 1.B 1 142 . 18.963 34.215 -13.784 1.00 21.35 142 1.B 1041 ? 1 +ATOM C CA MET 1.B 1 142 . 18.043 33.553 -14.709 1.00 18.57 142 1.B 1042 ? 1 +ATOM C C MET 1.B 1 142 . 17.087 34.591 -15.275 1.00 19.88 142 1.B 1043 ? 1 +ATOM O O MET 1.B 1 142 . 16.853 34.657 -16.487 1.00 17.19 142 1.B 1044 ? 1 +ATOM C CB MET 1.B 1 142 . 17.310 32.449 -13.937 1.00 22.08 142 1.B 1045 ? 1 +ATOM C CG MET 1.B 1 142 . 16.198 31.815 -14.774 1.00 25.11 142 1.B 1046 ? 1 +ATOM S SD MET 1.B 1 142 . 16.916 30.777 -16.062 1.00 22.57 142 1.B 1047 ? 1 +ATOM C CE MET 1.B 1 142 . 15.510 29.768 -16.520 1.00 20.90 142 1.B 1048 ? 1 +ATOM N N GLN 1.B 1 143 . 16.551 35.453 -14.411 1.00 21.37 143 1.B 1049 ? 1 +ATOM C CA GLN 1.B 1 143 . 15.696 36.541 -14.883 1.00 20.97 143 1.B 1050 ? 1 +ATOM C C GLN 1.B 1 143 . 16.387 37.419 -15.920 1.00 23.10 143 1.B 1051 ? 1 +ATOM O O GLN 1.B 1 143 . 15.790 37.685 -16.974 1.00 23.84 143 1.B 1052 ? 1 +ATOM C CB GLN 1.B 1 143 . 15.211 37.384 -13.708 1.00 20.86 143 1.B 1053 ? 1 +ATOM C CG GLN 1.B 1 143 . 14.144 36.736 -12.835 1.00 22.53 143 1.B 1054 ? 1 +ATOM C CD GLN 1.B 1 143 . 12.955 36.261 -13.646 1.00 20.80 143 1.B 1055 ? 1 +ATOM O OE1 GLN 1.B 1 143 . 12.242 37.060 -14.272 1.00 24.77 143 1.B 1056 ? 1 +ATOM N NE2 GLN 1.B 1 143 . 12.753 34.940 -13.687 1.00 21.45 143 1.B 1057 ? 1 +ATOM N N LYS 1.B 1 144 . 17.635 37.832 -15.671 1.00 22.98 144 1.B 1058 ? 1 +ATOM C CA LYS 1.B 1 144 . 18.360 38.653 -16.638 1.00 21.32 144 1.B 1059 ? 1 +ATOM C C LYS 1.B 1 144 . 18.687 37.918 -17.926 1.00 20.17 144 1.B 1060 ? 1 +ATOM O O LYS 1.B 1 144 . 18.649 38.477 -19.030 1.00 24.61 144 1.B 1061 ? 1 +ATOM C CB LYS 1.B 1 144 . 19.664 39.182 -16.030 1.00 26.29 144 1.B 1062 ? 1 +ATOM C CG LYS 1.B 1 144 . 19.439 40.122 -14.847 1.00 31.23 144 1.B 1063 ? 1 +ATOM C CD LYS 1.B 1 144 . 20.808 40.504 -14.291 1.00 30.18 144 1.B 1064 ? 1 +ATOM C CE LYS 1.B 1 144 . 20.728 41.709 -13.367 1.00 30.68 144 1.B 1065 ? 1 +ATOM N NZ LYS 1.B 1 144 . 22.048 41.866 -12.676 1.00 39.77 144 1.B 1066 ? 1 +ATOM N N GLY 1.B 1 145 . 18.920 36.601 -17.832 1.00 19.49 145 1.B 1067 ? 1 +ATOM C CA GLY 1.B 1 145 . 19.141 35.857 -19.073 1.00 19.77 145 1.B 1068 ? 1 +ATOM C C GLY 1.B 1 145 . 17.893 35.790 -19.934 1.00 18.18 145 1.B 1069 ? 1 +ATOM O O GLY 1.B 1 145 . 17.966 35.907 -21.159 1.00 21.31 145 1.B 1070 ? 1 +ATOM N N ILE 1.B 1 146 . 16.749 35.566 -19.300 1.00 19.56 146 1.B 1071 ? 1 +ATOM C CA ILE 1.B 1 146 . 15.457 35.515 -19.985 1.00 17.40 146 1.B 1072 ? 1 +ATOM C C ILE 1.B 1 146 . 15.112 36.856 -20.631 1.00 23.02 146 1.B 1073 ? 1 +ATOM O O ILE 1.B 1 146 . 14.623 36.910 -21.760 1.00 29.27 146 1.B 1074 ? 1 +ATOM C CB ILE 1.B 1 146 . 14.353 35.111 -18.988 1.00 20.46 146 1.B 1075 ? 1 +ATOM C CG1 ILE 1.B 1 146 . 14.474 33.654 -18.498 1.00 20.18 146 1.B 1076 ? 1 +ATOM C CG2 ILE 1.B 1 146 . 12.974 35.343 -19.594 1.00 27.71 146 1.B 1077 ? 1 +ATOM C CD1 ILE 1.B 1 146 . 13.495 33.366 -17.358 1.00 19.70 146 1.B 1078 ? 1 +ATOM N N ALA 1.B 1 147 . 15.386 37.932 -19.904 1.00 23.39 147 1.B 1079 ? 1 +ATOM C CA ALA 1.B 1 147 . 15.084 39.284 -20.348 1.00 25.07 147 1.B 1080 ? 1 +ATOM C C ALA 1.B 1 147 . 16.171 39.840 -21.257 1.00 31.71 147 1.B 1081 ? 1 +ATOM O O ALA 1.B 1 147 . 15.973 40.907 -21.843 1.00 37.74 147 1.B 1082 ? 1 +ATOM C CB ALA 1.B 1 147 . 14.884 40.186 -19.131 1.00 29.44 147 1.B 1083 ? 1 +ATOM N N GLY 1.B 1 148 . 17.300 39.155 -21.416 1.00 30.90 148 1.B 1084 ? 1 +ATOM C CA GLY 1.B 1 148 . 18.334 39.525 -22.369 1.00 28.40 148 1.B 1085 ? 1 +ATOM C C GLY 1.B 1 148 . 19.202 40.655 -21.845 1.00 30.48 148 1.B 1086 ? 1 +ATOM O O GLY 1.B 1 148 . 19.910 41.335 -22.592 1.00 37.34 148 1.B 1087 ? 1 +ATOM N N THR 1.B 1 149 . 19.153 40.876 -20.541 1.00 25.54 149 1.B 1088 ? 1 +ATOM C CA THR 1.B 1 149 . 19.945 41.924 -19.911 1.00 30.07 149 1.B 1089 ? 1 +ATOM C C THR 1.B 1 149 . 21.097 41.350 -19.099 1.00 30.53 149 1.B 1090 ? 1 +ATOM O O THR 1.B 1 149 . 21.785 42.047 -18.338 1.00 30.88 149 1.B 1091 ? 1 +ATOM C CB THR 1.B 1 149 . 19.021 42.705 -18.943 1.00 32.30 149 1.B 1092 ? 1 +ATOM O OG1 THR 1.B 1 149 . 18.564 41.776 -17.953 1.00 32.72 149 1.B 1093 ? 1 +ATOM C CG2 THR 1.B 1 149 . 17.813 43.244 -19.687 1.00 33.31 149 1.B 1094 ? 1 +ATOM N N LEU 1.B 1 150 . 21.313 40.034 -19.190 1.00 24.23 150 1.B 1095 ? 1 +ATOM C CA LEU 1.B 1 150 . 22.489 39.459 -18.514 1.00 23.08 150 1.B 1096 ? 1 +ATOM C C LEU 1.B 1 150 . 23.738 39.993 -19.192 1.00 22.78 150 1.B 1097 ? 1 +ATOM O O LEU 1.B 1 150 . 23.852 39.911 -20.424 1.00 30.78 150 1.B 1098 ? 1 +ATOM C CB LEU 1.B 1 150 . 22.466 37.921 -18.577 1.00 21.65 150 1.B 1099 ? 1 +ATOM C CG LEU 1.B 1 150 . 23.451 37.154 -17.700 1.00 21.80 150 1.B 1100 ? 1 +ATOM C CD1 LEU 1.B 1 150 . 23.171 37.330 -16.209 1.00 23.32 150 1.B 1101 ? 1 +ATOM C CD2 LEU 1.B 1 150 . 23.473 35.668 -18.030 1.00 20.87 150 1.B 1102 ? 1 +ATOM N N LEU 1.B 1 151 . 24.689 40.511 -18.422 1.00 24.63 151 1.B 1103 ? 1 +ATOM C CA LEU 1.B 1 151 . 25.924 40.998 -19.053 1.00 24.00 151 1.B 1104 ? 1 +ATOM C C LEU 1.B 1 151 . 26.640 39.869 -19.767 1.00 24.30 151 1.B 1105 ? 1 +ATOM O O LEU 1.B 1 151 . 26.721 38.747 -19.253 1.00 26.86 151 1.B 1106 ? 1 +ATOM C CB LEU 1.B 1 151 . 26.819 41.634 -17.979 1.00 26.06 151 1.B 1107 ? 1 +ATOM C CG LEU 1.B 1 151 . 26.370 42.966 -17.382 1.00 31.30 151 1.B 1108 ? 1 +ATOM C CD1 LEU 1.B 1 151 . 27.394 43.553 -16.414 1.00 27.82 151 1.B 1109 ? 1 +ATOM C CD2 LEU 1.B 1 151 . 26.063 43.991 -18.468 1.00 41.99 151 1.B 1110 ? 1 +ATOM N N PRO 1.B 1 152 . 27.147 40.072 -20.966 1.00 26.38 152 1.B 1111 ? 1 +ATOM C CA PRO 1.B 1 152 . 27.980 39.060 -21.626 1.00 31.47 152 1.B 1112 ? 1 +ATOM C C PRO 1.B 1 152 . 29.071 38.475 -20.738 1.00 30.81 152 1.B 1113 ? 1 +ATOM O O PRO 1.B 1 152 . 29.323 37.267 -20.788 1.00 29.82 152 1.B 1114 ? 1 +ATOM C CB PRO 1.B 1 152 . 28.603 39.791 -22.811 1.00 32.55 152 1.B 1115 ? 1 +ATOM C CG PRO 1.B 1 152 . 28.112 41.194 -22.738 1.00 33.45 152 1.B 1116 ? 1 +ATOM C CD PRO 1.B 1 152 . 26.888 41.211 -21.869 1.00 29.76 152 1.B 1117 ? 1 +ATOM N N GLY 1.B 1 153 . 29.686 39.255 -19.850 1.00 23.37 153 1.B 1118 ? 1 +ATOM C CA GLY 1.B 1 153 . 30.730 38.671 -19.027 1.00 22.72 153 1.B 1119 ? 1 +ATOM C C GLY 1.B 1 153 . 30.128 37.741 -18.007 1.00 24.10 153 1.B 1120 ? 1 +ATOM O O GLY 1.B 1 153 . 30.758 36.791 -17.544 1.00 25.99 153 1.B 1121 ? 1 +ATOM N N ASP 1.B 1 154 . 28.878 38.045 -17.646 1.00 23.92 154 1.B 1122 ? 1 +ATOM C CA ASP 1.B 1 154 . 28.217 37.216 -16.641 1.00 25.10 154 1.B 1123 ? 1 +ATOM C C ASP 1.B 1 154 . 27.783 35.898 -17.282 1.00 23.07 154 1.B 1124 ? 1 +ATOM O O ASP 1.B 1 154 . 27.976 34.849 -16.668 1.00 23.29 154 1.B 1125 ? 1 +ATOM C CB ASP 1.B 1 154 . 27.051 37.962 -15.994 1.00 30.50 154 1.B 1126 ? 1 +ATOM C CG ASP 1.B 1 154 . 27.578 39.024 -15.028 1.00 39.09 154 1.B 1127 ? 1 +ATOM O OD1 ASP 1.B 1 154 . 28.805 39.025 -14.783 1.00 43.10 154 1.B 1128 ? 1 +ATOM O OD2 ASP 1.B 1 154 . 26.777 39.848 -14.560 1.00 35.70 154 1.B 1129 ? 1 +ATOM N N ASN 1.B 1 155 . 27.205 36.010 -18.472 1.00 21.39 155 1.B 1130 ? 1 +ATOM C CA ASN 1.B 1 155 . 26.919 34.797 -19.261 1.00 21.20 155 1.B 1131 ? 1 +ATOM C C ASN 1.B 1 155 . 28.193 33.952 -19.330 1.00 22.46 155 1.B 1132 ? 1 +ATOM O O ASN 1.B 1 155 . 28.218 32.779 -18.962 1.00 17.18 155 1.B 1133 ? 1 +ATOM C CB ASN 1.B 1 155 . 26.449 35.200 -20.655 1.00 19.11 155 1.B 1134 ? 1 +ATOM C CG ASN 1.B 1 155 . 25.890 34.029 -21.449 1.00 21.72 155 1.B 1135 ? 1 +ATOM O OD1 ASN 1.B 1 155 . 26.608 33.096 -21.789 1.00 19.81 155 1.B 1136 ? 1 +ATOM N ND2 ASN 1.B 1 155 . 24.597 34.088 -21.769 1.00 17.25 155 1.B 1137 ? 1 +ATOM N N GLU 1.B 1 156 . 29.296 34.550 -19.789 1.00 22.20 156 1.B 1138 ? 1 +ATOM C CA GLU 1.B 1 156 . 30.548 33.819 -19.905 1.00 21.03 156 1.B 1139 ? 1 +ATOM C C GLU 1.B 1 156 . 30.970 33.143 -18.612 1.00 20.92 156 1.B 1140 ? 1 +ATOM O O GLU 1.B 1 156 . 31.363 31.974 -18.597 1.00 27.40 156 1.B 1141 ? 1 +ATOM C CB GLU 1.B 1 156 . 31.686 34.750 -20.372 1.00 22.70 156 1.B 1142 ? 1 +ATOM C CG GLU 1.B 1 156 . 31.500 35.174 -21.820 1.00 27.18 156 1.B 1143 ? 1 +ATOM C CD GLU 1.B 1 156 . 32.508 36.219 -22.256 0.00 27.18 156 1.B 1144 ? 1 +ATOM O OE1 GLU 1.B 1 156 . 32.336 37.401 -21.892 0.00 27.18 156 1.B 1145 ? 1 +ATOM O OE2 GLU 1.B 1 156 . 33.473 35.858 -22.962 0.00 27.18 156 1.B 1146 ? 1 +ATOM N N ALA 1.B 1 157 . 30.914 33.886 -17.511 1.00 17.90 157 1.B 1147 ? 1 +ATOM C CA ALA 1.B 1 157 . 31.319 33.337 -16.223 1.00 16.90 157 1.B 1148 ? 1 +ATOM C C ALA 1.B 1 157 . 30.502 32.097 -15.862 1.00 17.16 157 1.B 1149 ? 1 +ATOM O O ALA 1.B 1 157 . 31.053 31.089 -15.406 1.00 19.75 157 1.B 1150 ? 1 +ATOM C CB ALA 1.B 1 157 . 31.145 34.413 -15.157 1.00 23.52 157 1.B 1151 ? 1 +ATOM N N LEU 1.B 1 158 . 29.187 32.190 -16.062 1.00 20.92 158 1.B 1152 ? 1 +ATOM C CA LEU 1.B 1 158 . 28.302 31.050 -15.792 1.00 16.59 158 1.B 1153 ? 1 +ATOM C C LEU 1.B 1 158 . 28.632 29.879 -16.696 1.00 13.63 158 1.B 1154 ? 1 +ATOM O O LEU 1.B 1 158 . 28.623 28.727 -16.229 1.00 19.61 158 1.B 1155 ? 1 +ATOM C CB LEU 1.B 1 158 . 26.839 31.464 -16.001 1.00 15.84 158 1.B 1156 ? 1 +ATOM C CG LEU 1.B 1 158 . 26.247 32.343 -14.894 1.00 18.39 158 1.B 1157 ? 1 +ATOM C CD1 LEU 1.B 1 158 . 24.898 32.888 -15.331 1.00 22.13 158 1.B 1158 ? 1 +ATOM C CD2 LEU 1.B 1 158 . 26.090 31.548 -13.598 1.00 22.94 158 1.B 1159 ? 1 +ATOM N N ALA 1.B 1 159 . 28.850 30.130 -17.983 1.00 15.54 159 1.B 1160 ? 1 +ATOM C CA ALA 1.B 1 159 . 29.145 29.020 -18.895 1.00 16.16 159 1.B 1161 ? 1 +ATOM C C ALA 1.B 1 159 . 30.492 28.391 -18.521 1.00 16.36 159 1.B 1162 ? 1 +ATOM O O ALA 1.B 1 159 . 30.680 27.178 -18.466 1.00 15.78 159 1.B 1163 ? 1 +ATOM C CB ALA 1.B 1 159 . 29.231 29.512 -20.335 1.00 14.80 159 1.B 1164 ? 1 +ATOM N N ALA 1.B 1 160 . 31.470 29.241 -18.210 1.00 17.38 160 1.B 1165 ? 1 +ATOM C CA ALA 1.B 1 160 . 32.760 28.631 -17.838 1.00 19.11 160 1.B 1166 ? 1 +ATOM C C ALA 1.B 1 160 . 32.649 27.798 -16.568 1.00 17.55 160 1.B 1167 ? 1 +ATOM O O ALA 1.B 1 160 . 33.201 26.716 -16.402 1.00 17.49 160 1.B 1168 ? 1 +ATOM C CB ALA 1.B 1 160 . 33.802 29.720 -17.655 1.00 19.89 160 1.B 1169 ? 1 +ATOM N N GLU 1.B 1 161 . 31.953 28.291 -15.546 1.00 16.79 161 1.B 1170 ? 1 +ATOM C CA GLU 1.B 1 161 . 31.829 27.498 -14.330 1.00 15.86 161 1.B 1171 ? 1 +ATOM C C GLU 1.B 1 161 . 31.152 26.152 -14.596 1.00 18.39 161 1.B 1172 ? 1 +ATOM O O GLU 1.B 1 161 . 31.594 25.105 -14.127 1.00 21.19 161 1.B 1173 ? 1 +ATOM C CB GLU 1.B 1 161 . 30.985 28.250 -13.289 1.00 21.57 161 1.B 1174 ? 1 +ATOM C CG GLU 1.B 1 161 . 30.832 27.379 -12.046 1.00 29.81 161 1.B 1175 ? 1 +ATOM C CD GLU 1.B 1 161 . 30.309 28.159 -10.859 1.00 32.73 161 1.B 1176 ? 1 +ATOM O OE1 GLU 1.B 1 161 . 29.832 29.289 -11.078 1.00 34.34 161 1.B 1177 ? 1 +ATOM O OE2 GLU 1.B 1 161 . 30.400 27.587 -9.755 1.00 39.19 161 1.B 1178 ? 1 +ATOM N N THR 1.B 1 162 . 30.133 26.225 -15.455 1.00 16.54 162 1.B 1179 ? 1 +ATOM C CA THR 1.B 1 162 . 29.420 24.993 -15.823 1.00 16.69 162 1.B 1180 ? 1 +ATOM C C THR 1.B 1 162 . 30.333 23.996 -16.525 1.00 19.46 162 1.B 1181 ? 1 +ATOM O O THR 1.B 1 162 . 30.418 22.807 -16.201 1.00 16.97 162 1.B 1182 ? 1 +ATOM C CB THR 1.B 1 162 . 28.226 25.315 -16.746 1.00 13.66 162 1.B 1183 ? 1 +ATOM O OG1 THR 1.B 1 162 . 27.336 26.158 -16.023 1.00 17.58 162 1.B 1184 ? 1 +ATOM C CG2 THR 1.B 1 162 . 27.472 24.024 -17.076 1.00 19.65 162 1.B 1185 ? 1 +ATOM N N VAL 1.B 1 163 . 30.997 24.461 -17.576 1.00 14.68 163 1.B 1186 ? 1 +ATOM C CA VAL 1.B 1 163 . 31.853 23.590 -18.361 1.00 15.70 163 1.B 1187 ? 1 +ATOM C C VAL 1.B 1 163 . 32.975 23.017 -17.486 1.00 15.74 163 1.B 1188 ? 1 +ATOM O O VAL 1.B 1 163 . 33.332 21.847 -17.598 1.00 17.50 163 1.B 1189 ? 1 +ATOM C CB VAL 1.B 1 163 . 32.472 24.393 -19.537 1.00 16.09 163 1.B 1190 ? 1 +ATOM C CG1 VAL 1.B 1 163 . 33.626 23.626 -20.147 1.00 16.05 163 1.B 1191 ? 1 +ATOM C CG2 VAL 1.B 1 163 . 31.376 24.673 -20.571 1.00 15.19 163 1.B 1192 ? 1 +ATOM N N LEU 1.B 1 164 . 33.508 23.844 -16.588 1.00 15.82 164 1.B 1193 ? 1 +ATOM C CA LEU 1.B 1 164 . 34.636 23.371 -15.787 1.00 16.43 164 1.B 1194 ? 1 +ATOM C C LEU 1.B 1 164 . 34.190 22.445 -14.666 1.00 20.21 164 1.B 1195 ? 1 +ATOM O O LEU 1.B 1 164 . 35.041 21.824 -14.059 1.00 23.15 164 1.B 1196 ? 1 +ATOM C CB LEU 1.B 1 164 . 35.506 24.504 -15.251 1.00 14.99 164 1.B 1197 ? 1 +ATOM C CG LEU 1.B 1 164 . 36.258 25.290 -16.341 1.00 19.54 164 1.B 1198 ? 1 +ATOM C CD1 LEU 1.B 1 164 . 36.917 26.532 -15.773 1.00 21.37 164 1.B 1199 ? 1 +ATOM C CD2 LEU 1.B 1 164 . 37.279 24.397 -17.041 1.00 19.29 164 1.B 1200 ? 1 +ATOM N N ALA 1.B 1 165 . 32.893 22.276 -14.451 1.00 14.55 165 1.B 1201 ? 1 +ATOM C CA ALA 1.B 1 165 . 32.405 21.317 -13.468 1.00 14.76 165 1.B 1202 ? 1 +ATOM C C ALA 1.B 1 165 . 31.876 20.057 -14.157 1.00 21.67 165 1.B 1203 ? 1 +ATOM O O ALA 1.B 1 165 . 31.482 19.081 -13.494 1.00 24.39 165 1.B 1204 ? 1 +ATOM C CB ALA 1.B 1 165 . 31.339 21.979 -12.611 1.00 15.66 165 1.B 1205 ? 1 +ATOM N N GLU 1.B 1 166 . 31.861 20.016 -15.488 1.00 16.85 166 1.B 1206 ? 1 +ATOM C CA GLU 1.B 1 166 . 31.360 18.863 -16.198 1.00 18.00 166 1.B 1207 ? 1 +ATOM C C GLU 1.B 1 166 . 32.140 17.579 -15.943 1.00 20.38 166 1.B 1208 ? 1 +ATOM O O GLU 1.B 1 166 . 33.346 17.553 -15.808 1.00 24.25 166 1.B 1209 ? 1 +ATOM C CB GLU 1.B 1 166 . 31.248 19.122 -17.718 1.00 20.21 166 1.B 1210 ? 1 +ATOM C CG GLU 1.B 1 166 . 30.070 20.054 -17.959 1.00 18.70 166 1.B 1211 ? 1 +ATOM C CD GLU 1.B 1 166 . 29.973 20.621 -19.360 1.00 24.59 166 1.B 1212 ? 1 +ATOM O OE1 GLU 1.B 1 166 . 30.923 20.398 -20.136 1.00 21.03 166 1.B 1213 ? 1 +ATOM O OE2 GLU 1.B 1 166 . 28.948 21.277 -19.657 1.00 27.33 166 1.B 1214 ? 1 +ATOM N N ALA 1.B 1 167 . 31.356 16.516 -15.832 1.00 29.08 167 1.B 1215 ? 1 +ATOM C CA ALA 1.B 1 167 . 31.776 15.165 -15.513 1.00 29.51 167 1.B 1216 ? 1 +ATOM C C ALA 1.B 1 167 . 31.335 14.228 -16.646 1.00 30.56 167 1.B 1217 ? 1 +ATOM O O ALA 1.B 1 167 . 30.188 14.350 -17.074 1.00 32.47 167 1.B 1218 ? 1 +ATOM C CB ALA 1.B 1 167 . 31.132 14.751 -14.194 1.00 29.80 167 1.B 1219 ? 1 +ATOM N N THR 1.B 1 168 . 32.250 13.409 -17.113 1.00 30.57 168 1.B 1220 ? 1 +ATOM C CA THR 1.B 1 168 . 32.006 12.343 -18.086 1.00 37.62 168 1.B 1221 ? 1 +ATOM C C THR 1.B 1 168 . 31.899 10.999 -17.358 1.00 33.30 168 1.B 1222 ? 1 +ATOM O O THR 1.B 1 168 . 32.756 10.629 -16.555 1.00 28.99 168 1.B 1223 ? 1 +ATOM C CB THR 1.B 1 168 . 33.154 12.236 -19.113 1.00 39.85 168 1.B 1224 ? 1 +ATOM O OG1 THR 1.B 1 168 . 33.144 13.390 -19.963 1.00 50.03 168 1.B 1225 ? 1 +ATOM C CG2 THR 1.B 1 168 . 32.984 11.043 -20.043 1.00 46.98 168 1.B 1226 ? 1 +ATOM N N VAL 1.B 1 169 . 30.834 10.253 -17.622 1.00 27.82 169 1.B 1227 ? 1 +ATOM C CA VAL 1.B 1 169 . 30.674 8.954 -16.918 1.00 26.42 169 1.B 1228 ? 1 +ATOM C C VAL 1.B 1 169 . 31.503 7.938 -17.673 1.00 28.37 169 1.B 1229 ? 1 +ATOM O O VAL 1.B 1 169 . 31.552 7.967 -18.917 1.00 34.57 169 1.B 1230 ? 1 +ATOM C CB VAL 1.B 1 169 . 29.165 8.670 -16.871 1.00 28.36 169 1.B 1231 ? 1 +ATOM C CG1 VAL 1.B 1 169 . 28.827 7.279 -16.384 1.00 32.61 169 1.B 1232 ? 1 +ATOM C CG2 VAL 1.B 1 169 . 28.460 9.700 -15.994 1.00 32.31 169 1.B 1233 ? 1 +ATOM N N ALA 1.B 1 170 . 32.310 7.097 -17.018 1.00 24.65 170 1.B 1234 ? 1 +ATOM C CA ALA 1.B 1 170 . 33.074 6.130 -17.817 1.00 26.56 170 1.B 1235 ? 1 +ATOM C C ALA 1.B 1 170 . 32.255 4.852 -17.978 1.00 24.67 170 1.B 1236 ? 1 +ATOM O O ALA 1.B 1 170 . 31.632 4.401 -17.019 1.00 24.14 170 1.B 1237 ? 1 +ATOM C CB ALA 1.B 1 170 . 34.426 5.838 -17.196 1.00 45.29 170 1.B 1238 ? 1 +ATOM N N PRO 1.B 1 171 . 32.201 4.291 -19.170 1.00 29.46 171 1.B 1239 ? 1 +ATOM C CA PRO 1.B 1 171 . 31.398 3.073 -19.376 1.00 25.60 171 1.B 1240 ? 1 +ATOM C C PRO 1.B 1 171 . 32.075 1.900 -18.678 1.00 24.56 171 1.B 1241 ? 1 +ATOM O O PRO 1.B 1 171 . 33.313 1.849 -18.625 1.00 24.63 171 1.B 1242 ? 1 +ATOM C CB PRO 1.B 1 171 . 31.428 2.873 -20.888 1.00 29.28 171 1.B 1243 ? 1 +ATOM C CG PRO 1.B 1 171 . 32.627 3.618 -21.377 1.00 32.42 171 1.B 1244 ? 1 +ATOM C CD PRO 1.B 1 171 . 32.914 4.708 -20.389 1.00 32.89 171 1.B 1245 ? 1 +ATOM N N VAL 1.B 1 172 . 31.266 1.015 -18.095 1.00 21.16 172 1.B 1246 ? 1 +ATOM C CA VAL 1.B 1 172 . 31.885 -0.133 -17.413 1.00 19.53 172 1.B 1247 ? 1 +ATOM C C VAL 1.B 1 172 . 32.753 -0.886 -18.411 1.00 18.42 172 1.B 1248 ? 1 +ATOM O O VAL 1.B 1 172 . 32.444 -0.977 -19.599 1.00 17.98 172 1.B 1249 ? 1 +ATOM C CB VAL 1.B 1 172 . 30.839 -1.111 -16.850 1.00 21.69 172 1.B 1250 ? 1 +ATOM C CG1 VAL 1.B 1 172 . 30.005 -0.458 -15.768 1.00 28.18 172 1.B 1251 ? 1 +ATOM C CG2 VAL 1.B 1 172 . 29.933 -1.587 -17.992 1.00 25.57 172 1.B 1252 ? 1 +ATOM N N SER 1.B 1 173 . 33.835 -1.460 -17.896 1.00 18.73 173 1.B 1253 ? 1 +ATOM C CA SER 1.B 1 173 . 34.696 -2.344 -18.649 1.00 20.53 173 1.B 1254 ? 1 +ATOM C C SER 1.B 1 173 . 33.945 -3.583 -19.144 1.00 18.69 173 1.B 1255 ? 1 +ATOM O O SER 1.B 1 173 . 33.216 -4.176 -18.336 1.00 16.07 173 1.B 1256 ? 1 +ATOM C CB SER 1.B 1 173 . 35.809 -2.863 -17.716 1.00 21.58 173 1.B 1257 ? 1 +ATOM O OG SER 1.B 1 173 . 36.543 -3.830 -18.463 1.00 23.65 173 1.B 1258 ? 1 +ATOM N N PRO 1.B 1 174 . 34.159 -3.975 -20.392 1.00 19.44 174 1.B 1259 ? 1 +ATOM C CA PRO 1.B 1 174 . 33.659 -5.248 -20.924 1.00 20.20 174 1.B 1260 ? 1 +ATOM C C PRO 1.B 1 174 . 34.224 -6.467 -20.201 1.00 23.34 174 1.B 1261 ? 1 +ATOM O O PRO 1.B 1 174 . 33.726 -7.593 -20.349 1.00 20.71 174 1.B 1262 ? 1 +ATOM C CB PRO 1.B 1 174 . 34.148 -5.234 -22.385 1.00 22.93 174 1.B 1263 ? 1 +ATOM C CG PRO 1.B 1 174 . 34.243 -3.774 -22.702 1.00 21.29 174 1.B 1264 ? 1 +ATOM C CD PRO 1.B 1 174 . 34.827 -3.172 -21.443 1.00 20.35 174 1.B 1265 ? 1 +ATOM N N MET 1.B 1 175 . 35.262 -6.263 -19.381 1.00 19.36 175 1.B 1266 ? 1 +ATOM C CA MET 1.B 1 175 . 35.753 -7.339 -18.529 1.00 23.43 175 1.B 1267 ? 1 +ATOM C C MET 1.B 1 175 . 34.775 -7.670 -17.414 1.00 21.76 175 1.B 1268 ? 1 +ATOM O O MET 1.B 1 175 . 34.908 -8.721 -16.778 1.00 23.47 175 1.B 1269 ? 1 +ATOM C CB MET 1.B 1 175 . 37.109 -6.983 -17.897 1.00 28.56 175 1.B 1270 ? 1 +ATOM C CG MET 1.B 1 175 . 38.200 -6.668 -18.903 1.00 31.08 175 1.B 1271 ? 1 +ATOM S SD MET 1.B 1 175 . 38.671 -8.154 -19.808 1.00 30.65 175 1.B 1272 ? 1 +ATOM C CE MET 1.B 1 175 . 39.230 -9.213 -18.483 1.00 30.38 175 1.B 1273 ? 1 +ATOM N N LEU 1.B 1 176 . 33.795 -6.809 -17.143 1.00 20.25 176 1.B 1274 ? 1 +ATOM C CA LEU 1.B 1 176 . 32.794 -7.052 -16.120 1.00 19.42 176 1.B 1275 ? 1 +ATOM C C LEU 1.B 1 176 . 31.566 -7.776 -16.683 1.00 20.54 176 1.B 1276 ? 1 +ATOM O O LEU 1.B 1 176 . 30.637 -7.995 -15.909 1.00 21.69 176 1.B 1277 ? 1 +ATOM C CB LEU 1.B 1 176 . 32.337 -5.707 -15.529 1.00 20.86 176 1.B 1278 ? 1 +ATOM C CG LEU 1.B 1 176 . 33.469 -4.979 -14.774 1.00 27.39 176 1.B 1279 ? 1 +ATOM C CD1 LEU 1.B 1 176 . 32.946 -3.703 -14.135 1.00 33.56 176 1.B 1280 ? 1 +ATOM C CD2 LEU 1.B 1 176 . 34.055 -5.923 -13.733 1.00 29.00 176 1.B 1281 ? 1 +ATOM N N ALA 1.B 1 177 . 31.586 -8.074 -17.979 1.00 19.05 177 1.B 1282 ? 1 +ATOM C CA ALA 1.B 1 177 . 30.504 -8.773 -18.676 1.00 22.18 177 1.B 1283 ? 1 +ATOM C C ALA 1.B 1 177 . 31.045 -10.065 -19.266 1.00 25.33 177 1.B 1284 ? 1 +ATOM O O ALA 1.B 1 177 . 32.268 -10.282 -19.236 1.00 20.44 177 1.B 1285 ? 1 +ATOM C CB ALA 1.B 1 177 . 29.841 -7.848 -19.694 1.00 18.25 177 1.B 1286 ? 1 +ATOM N N PRO 1.B 1 178 . 30.222 -11.005 -19.720 1.00 20.61 178 1.B 1287 ? 1 +ATOM C CA PRO 1.B 1 178 . 30.778 -12.311 -20.109 1.00 23.23 178 1.B 1288 ? 1 +ATOM C C PRO 1.B 1 178 . 31.783 -12.252 -21.242 1.00 19.34 178 1.B 1289 ? 1 +ATOM O O PRO 1.B 1 178 . 31.663 -11.492 -22.210 1.00 19.07 178 1.B 1290 ? 1 +ATOM C CB PRO 1.B 1 178 . 29.527 -13.078 -20.554 1.00 23.74 178 1.B 1291 ? 1 +ATOM C CG PRO 1.B 1 178 . 28.391 -12.413 -19.831 1.00 22.99 178 1.B 1292 ? 1 +ATOM C CD PRO 1.B 1 178 . 28.763 -10.953 -19.858 1.00 23.09 178 1.B 1293 ? 1 +ATOM N N TYR 1.B 1 179 . 32.794 -13.124 -21.211 1.00 21.14 179 1.B 1294 ? 1 +ATOM C CA TYR 1.B 1 179 . 33.760 -13.238 -22.309 1.00 18.78 179 1.B 1295 ? 1 +ATOM C C TYR 1.B 1 179 . 33.060 -13.714 -23.587 1.00 17.00 179 1.B 1296 ? 1 +ATOM O O TYR 1.B 1 179 . 33.145 -13.094 -24.638 1.00 21.58 179 1.B 1297 ? 1 +ATOM C CB TYR 1.B 1 179 . 34.839 -14.245 -21.863 1.00 20.64 179 1.B 1298 ? 1 +ATOM C CG TYR 1.B 1 179 . 35.780 -14.643 -22.978 1.00 25.03 179 1.B 1299 ? 1 +ATOM C CD1 TYR 1.B 1 179 . 36.401 -13.702 -23.776 1.00 27.35 179 1.B 1300 ? 1 +ATOM C CD2 TYR 1.B 1 179 . 36.018 -15.986 -23.249 1.00 25.80 179 1.B 1301 ? 1 +ATOM C CE1 TYR 1.B 1 179 . 37.260 -14.049 -24.806 1.00 31.94 179 1.B 1302 ? 1 +ATOM C CE2 TYR 1.B 1 179 . 36.858 -16.346 -24.288 1.00 26.54 179 1.B 1303 ? 1 +ATOM C CZ TYR 1.B 1 179 . 37.480 -15.392 -25.055 1.00 30.52 179 1.B 1304 ? 1 +ATOM O OH TYR 1.B 1 179 . 38.309 -15.760 -26.089 1.00 38.26 179 1.B 1305 ? 1 +ATOM N N LYS 1.B 1 180 . 32.376 -14.850 -23.494 1.00 21.65 180 1.B 1306 ? 1 +ATOM C CA LYS 1.B 1 180 . 31.537 -15.420 -24.529 1.00 23.39 180 1.B 1307 ? 1 +ATOM C C LYS 1.B 1 180 . 30.226 -15.881 -23.896 1.00 24.14 180 1.B 1308 ? 1 +ATOM O O LYS 1.B 1 180 . 30.178 -16.191 -22.709 1.00 21.64 180 1.B 1309 ? 1 +ATOM C CB LYS 1.B 1 180 . 32.168 -16.618 -25.249 1.00 20.22 180 1.B 1310 ? 1 +ATOM C CG LYS 1.B 1 180 . 33.370 -16.182 -26.069 1.00 21.78 180 1.B 1311 ? 1 +ATOM C CD LYS 1.B 1 180 . 34.062 -17.349 -26.766 1.00 27.78 180 1.B 1312 ? 1 +ATOM C CE LYS 1.B 1 180 . 35.312 -16.858 -27.476 1.00 34.14 180 1.B 1313 ? 1 +ATOM N NZ LYS 1.B 1 180 . 35.641 -17.680 -28.675 1.00 49.14 180 1.B 1314 ? 1 +ATOM N N VAL 1.B 1 181 . 29.181 -15.964 -24.716 1.00 20.60 181 1.B 1315 ? 1 +ATOM C CA VAL 1.B 1 181 . 27.931 -16.543 -24.227 1.00 16.74 181 1.B 1316 ? 1 +ATOM C C VAL 1.B 1 181 . 27.510 -17.623 -25.217 1.00 15.31 181 1.B 1317 ? 1 +ATOM O O VAL 1.B 1 181 . 27.370 -17.364 -26.422 1.00 20.11 181 1.B 1318 ? 1 +ATOM C CB VAL 1.B 1 181 . 26.823 -15.460 -24.168 1.00 21.49 181 1.B 1319 ? 1 +ATOM C CG1 VAL 1.B 1 181 . 25.536 -16.035 -23.606 1.00 23.99 181 1.B 1320 ? 1 +ATOM C CG2 VAL 1.B 1 181 . 27.289 -14.286 -23.314 1.00 24.77 181 1.B 1321 ? 1 +ATOM N N VAL 1.B 1 182 . 27.225 -18.804 -24.669 1.00 19.50 182 1.B 1322 ? 1 +ATOM C CA VAL 1.B 1 182 . 26.630 -19.853 -25.507 1.00 21.84 182 1.B 1323 ? 1 +ATOM C C VAL 1.B 1 182 . 25.134 -19.579 -25.612 1.00 20.07 182 1.B 1324 ? 1 +ATOM O O VAL 1.B 1 182 . 24.379 -19.823 -24.664 1.00 22.61 182 1.B 1325 ? 1 +ATOM C CB VAL 1.B 1 182 . 26.861 -21.255 -24.909 1.00 29.09 182 1.B 1326 ? 1 +ATOM C CG1 VAL 1.B 1 182 . 26.219 -22.336 -25.773 1.00 26.07 182 1.B 1327 ? 1 +ATOM C CG2 VAL 1.B 1 182 . 28.370 -21.511 -24.786 1.00 28.35 182 1.B 1328 ? 1 +ATOM N N ILE 1.B 1 183 . 24.734 -19.069 -26.777 1.00 19.55 183 1.B 1329 ? 1 +ATOM C CA ILE 1.B 1 183 . 23.314 -18.762 -26.967 1.00 21.91 183 1.B 1330 ? 1 +ATOM C C ILE 1.B 1 183 . 22.601 -20.015 -27.458 1.00 24.28 183 1.B 1331 ? 1 +ATOM O O ILE 1.B 1 183 . 22.708 -20.368 -28.642 1.00 19.95 183 1.B 1332 ? 1 +ATOM C CB ILE 1.B 1 183 . 23.115 -17.579 -27.919 1.00 17.75 183 1.B 1333 ? 1 +ATOM C CG1 ILE 1.B 1 183 . 23.894 -16.336 -27.480 1.00 17.78 183 1.B 1334 ? 1 +ATOM C CG2 ILE 1.B 1 183 . 21.620 -17.278 -28.036 1.00 15.65 183 1.B 1335 ? 1 +ATOM C CD1 ILE 1.B 1 183 . 23.759 -15.168 -28.433 1.00 14.75 183 1.B 1336 ? 1 +ATOM N N ASP 1.B 1 184 . 21.953 -20.700 -26.511 1.00 20.14 184 1.B 1337 ? 1 +ATOM C CA ASP 1.B 1 184 . 21.396 -22.004 -26.838 1.00 21.84 184 1.B 1338 ? 1 +ATOM C C ASP 1.B 1 184 . 19.915 -22.112 -26.519 1.00 23.40 184 1.B 1339 ? 1 +ATOM O O ASP 1.B 1 184 . 19.360 -23.205 -26.449 1.00 20.72 184 1.B 1340 ? 1 +ATOM C CB ASP 1.B 1 184 . 22.178 -23.082 -26.096 1.00 19.19 184 1.B 1341 ? 1 +ATOM C CG ASP 1.B 1 184 . 22.108 -22.972 -24.590 1.00 23.27 184 1.B 1342 ? 1 +ATOM O OD1 ASP 1.B 1 184 . 21.506 -22.022 -24.055 1.00 19.35 184 1.B 1343 ? 1 +ATOM O OD2 ASP 1.B 1 184 . 22.681 -23.873 -23.936 1.00 25.45 184 1.B 1344 ? 1 +ATOM N N ALA 1.B 1 185 . 19.298 -20.961 -26.268 1.00 18.47 185 1.B 1345 ? 1 +ATOM C CA ALA 1.B 1 185 . 17.900 -20.943 -25.878 1.00 17.64 185 1.B 1346 ? 1 +ATOM C C ALA 1.B 1 185 . 17.020 -21.735 -26.834 1.00 19.26 185 1.B 1347 ? 1 +ATOM O O ALA 1.B 1 185 . 16.033 -22.334 -26.412 1.00 22.86 185 1.B 1348 ? 1 +ATOM C CB ALA 1.B 1 185 . 17.454 -19.486 -25.866 1.00 11.73 185 1.B 1349 ? 1 +ATOM N N LEU 1.B 1 186 . 17.342 -21.685 -28.119 1.00 20.22 186 1.B 1350 ? 1 +ATOM C CA LEU 1.B 1 186 . 16.480 -22.273 -29.137 1.00 22.18 186 1.B 1351 ? 1 +ATOM C C LEU 1.B 1 186 . 17.117 -23.462 -29.850 1.00 23.61 186 1.B 1352 ? 1 +ATOM O O LEU 1.B 1 186 . 16.549 -23.896 -30.851 1.00 23.62 186 1.B 1353 ? 1 +ATOM C CB LEU 1.B 1 186 . 16.159 -21.199 -30.194 1.00 20.67 186 1.B 1354 ? 1 +ATOM C CG LEU 1.B 1 186 . 15.400 -19.949 -29.729 1.00 16.82 186 1.B 1355 ? 1 +ATOM C CD1 LEU 1.B 1 186 . 15.378 -18.908 -30.828 1.00 14.93 186 1.B 1356 ? 1 +ATOM C CD2 LEU 1.B 1 186 . 13.995 -20.332 -29.292 1.00 17.76 186 1.B 1357 ? 1 +ATOM N N ALA 1.B 1 187 . 18.256 -23.959 -29.391 1.00 22.87 187 1.B 1358 ? 1 +ATOM C CA ALA 1.B 1 187 . 19.071 -24.888 -30.171 1.00 24.92 187 1.B 1359 ? 1 +ATOM C C ALA 1.B 1 187 . 18.265 -26.079 -30.676 1.00 23.15 187 1.B 1360 ? 1 +ATOM O O ALA 1.B 1 187 . 17.526 -26.704 -29.918 1.00 22.49 187 1.B 1361 ? 1 +ATOM C CB ALA 1.B 1 187 . 20.319 -25.315 -29.413 1.00 20.19 187 1.B 1362 ? 1 +ATOM N N ASP 1.B 1 188 . 18.305 -26.327 -31.978 1.00 24.66 188 1.B 1363 ? 1 +ATOM C CA ASP 1.B 1 188 . 17.440 -27.324 -32.613 1.00 20.83 188 1.B 1364 ? 1 +ATOM C C ASP 1.B 1 188 . 18.020 -27.673 -33.984 1.00 20.59 188 1.B 1365 ? 1 +ATOM O O ASP 1.B 1 188 . 18.682 -28.700 -34.154 1.00 23.89 188 1.B 1366 ? 1 +ATOM C CB ASP 1.B 1 188 . 16.019 -26.768 -32.728 1.00 20.12 188 1.B 1367 ? 1 +ATOM C CG ASP 1.B 1 188 . 15.105 -27.582 -33.622 1.00 27.77 188 1.B 1368 ? 1 +ATOM O OD1 ASP 1.B 1 188 . 15.286 -28.819 -33.679 1.00 31.51 188 1.B 1369 ? 1 +ATOM O OD2 ASP 1.B 1 188 . 14.236 -26.992 -34.299 1.00 29.95 188 1.B 1370 ? 1 +ATOM N N LYS 1.B 1 189 . 17.815 -26.805 -34.969 1.00 19.65 189 1.B 1371 ? 1 +ATOM C CA LYS 1.B 1 189 . 18.351 -27.100 -36.294 1.00 20.11 189 1.B 1372 ? 1 +ATOM C C LYS 1.B 1 189 . 19.848 -26.813 -36.337 1.00 19.06 189 1.B 1373 ? 1 +ATOM O O LYS 1.B 1 189 . 20.557 -27.422 -37.139 1.00 23.30 189 1.B 1374 ? 1 +ATOM C CB LYS 1.B 1 189 . 17.628 -26.290 -37.369 1.00 23.51 189 1.B 1375 ? 1 +ATOM C CG LYS 1.B 1 189 . 16.112 -26.219 -37.169 1.00 27.76 189 1.B 1376 ? 1 +ATOM C CD LYS 1.B 1 189 . 15.475 -25.312 -38.210 0.00 27.76 189 1.B 1377 ? 1 +ATOM C CE LYS 1.B 1 189 . 13.979 -25.558 -38.316 0.00 27.76 189 1.B 1378 ? 1 +ATOM N NZ LYS 1.B 1 189 . 13.328 -24.618 -39.270 0.00 27.76 189 1.B 1379 ? 1 +ATOM N N TYR 1.B 1 190 . 20.286 -25.829 -35.558 1.00 19.60 190 1.B 1380 ? 1 +ATOM C CA TYR 1.B 1 190 . 21.695 -25.475 -35.526 1.00 16.95 190 1.B 1381 ? 1 +ATOM C C TYR 1.B 1 190 . 22.277 -25.711 -34.140 1.00 18.79 190 1.B 1382 ? 1 +ATOM O O TYR 1.B 1 190 . 21.605 -25.851 -33.133 1.00 19.99 190 1.B 1383 ? 1 +ATOM C CB TYR 1.B 1 190 . 21.939 -24.004 -35.885 1.00 16.49 190 1.B 1384 ? 1 +ATOM C CG TYR 1.B 1 190 . 21.456 -23.648 -37.269 1.00 18.74 190 1.B 1385 ? 1 +ATOM C CD1 TYR 1.B 1 190 . 22.300 -23.829 -38.354 1.00 23.10 190 1.B 1386 ? 1 +ATOM C CD2 TYR 1.B 1 190 . 20.170 -23.173 -37.494 1.00 18.13 190 1.B 1387 ? 1 +ATOM C CE1 TYR 1.B 1 190 . 21.924 -23.531 -39.644 1.00 24.03 190 1.B 1388 ? 1 +ATOM C CE2 TYR 1.B 1 190 . 19.770 -22.870 -38.789 1.00 21.60 190 1.B 1389 ? 1 +ATOM C CZ TYR 1.B 1 190 . 20.646 -23.045 -39.844 1.00 26.25 190 1.B 1390 ? 1 +ATOM O OH TYR 1.B 1 190 . 20.263 -22.762 -41.132 1.00 31.42 190 1.B 1391 ? 1 +ATOM N N GLU 1.B 1 191 . 23.616 -25.661 -34.107 1.00 17.01 191 1.B 1392 ? 1 +ATOM C CA GLU 1.B 1 191 . 24.277 -25.678 -32.809 0.45 17.31 191 1.B 1393 ? 1 +ATOM C C GLU 1.B 1 191 . 23.984 -24.333 -32.143 1.00 17.44 191 1.B 1394 ? 1 +ATOM O O GLU 1.B 1 191 . 23.612 -23.379 -32.844 1.00 17.93 191 1.B 1395 ? 1 +ATOM C CB GLU 1.B 1 191 . 25.792 -25.826 -33.011 0.45 19.42 191 1.B 1396 ? 1 +ATOM C CG GLU 1.B 1 191 . 26.199 -27.184 -33.564 0.45 20.68 191 1.B 1397 ? 1 +ATOM C CD GLU 1.B 1 191 . 27.678 -27.457 -33.370 0.45 22.89 191 1.B 1398 ? 1 +ATOM O OE1 GLU 1.B 1 191 . 28.488 -26.746 -33.999 0.45 25.69 191 1.B 1399 ? 1 +ATOM O OE2 GLU 1.B 1 191 . 28.021 -28.374 -32.593 0.45 36.11 191 1.B 1400 ? 1 +ATOM N N PRO 1.B 1 192 . 24.233 -24.217 -30.851 1.00 20.97 192 1.B 1401 ? 1 +ATOM C CA PRO 1.B 1 192 . 24.181 -22.876 -30.214 1.00 19.82 192 1.B 1402 ? 1 +ATOM C C PRO 1.B 1 192 . 25.116 -21.917 -30.947 1.00 21.68 192 1.B 1403 ? 1 +ATOM O O PRO 1.B 1 192 . 26.119 -22.336 -31.547 1.00 19.56 192 1.B 1404 ? 1 +ATOM C CB PRO 1.B 1 192 . 24.816 -23.122 -28.837 1.00 18.75 192 1.B 1405 ? 1 +ATOM C CG PRO 1.B 1 192 . 24.547 -24.568 -28.566 1.00 19.62 192 1.B 1406 ? 1 +ATOM C CD PRO 1.B 1 192 . 24.586 -25.271 -29.893 1.00 24.85 192 1.B 1407 ? 1 +ATOM N N SER 1.B 1 193 . 24.822 -20.622 -30.830 1.00 23.08 193 1.B 1408 ? 1 +ATOM C CA SER 1.B 1 193 . 25.666 -19.560 -31.346 1.00 19.91 193 1.B 1409 ? 1 +ATOM C C SER 1.B 1 193 . 26.645 -19.144 -30.244 1.00 20.73 193 1.B 1410 ? 1 +ATOM O O SER 1.B 1 193 . 26.207 -18.678 -29.189 1.00 21.50 193 1.B 1411 ? 1 +ATOM C CB SER 1.B 1 193 . 24.803 -18.357 -31.728 1.00 20.27 193 1.B 1412 ? 1 +ATOM O OG SER 1.B 1 193 . 25.575 -17.383 -32.401 1.00 17.22 193 1.B 1413 ? 1 +ATOM N N ASP 1.B 1 194 . 27.950 -19.340 -30.449 1.00 17.59 194 1.B 1414 ? 1 +ATOM C CA ASP 1.B 1 194 . 28.889 -18.998 -29.366 1.00 21.59 194 1.B 1415 ? 1 +ATOM C C ASP 1.B 1 194 . 29.308 -17.554 -29.583 1.00 20.55 194 1.B 1416 ? 1 +ATOM O O ASP 1.B 1 194 . 30.264 -17.194 -30.289 1.00 19.09 194 1.B 1417 ? 1 +ATOM C CB ASP 1.B 1 194 . 30.069 -19.974 -29.407 1.00 27.10 194 1.B 1418 ? 1 +ATOM C CG ASP 1.B 1 194 . 31.053 -19.843 -28.262 1.00 38.19 194 1.B 1419 ? 1 +ATOM O OD1 ASP 1.B 1 194 . 30.663 -19.553 -27.112 1.00 38.41 194 1.B 1420 ? 1 +ATOM O OD2 ASP 1.B 1 194 . 32.273 -20.055 -28.500 1.00 51.77 194 1.B 1421 ? 1 +ATOM N N PHE 1.B 1 195 . 28.476 -16.657 -29.035 1.00 17.88 195 1.B 1422 ? 1 +ATOM C CA PHE 1.B 1 195 . 28.641 -15.232 -29.267 1.00 18.37 195 1.B 1423 ? 1 +ATOM C C PHE 1.B 1 195 . 29.872 -14.675 -28.537 1.00 17.75 195 1.B 1424 ? 1 +ATOM O O PHE 1.B 1 195 . 30.046 -14.917 -27.341 1.00 18.73 195 1.B 1425 ? 1 +ATOM C CB PHE 1.B 1 195 . 27.365 -14.527 -28.812 1.00 17.72 195 1.B 1426 ? 1 +ATOM C CG PHE 1.B 1 195 . 27.276 -13.031 -28.964 1.00 18.73 195 1.B 1427 ? 1 +ATOM C CD1 PHE 1.B 1 195 . 27.579 -12.322 -30.116 1.00 15.05 195 1.B 1428 ? 1 +ATOM C CD2 PHE 1.B 1 195 . 26.826 -12.328 -27.843 1.00 19.03 195 1.B 1429 ? 1 +ATOM C CE1 PHE 1.B 1 195 . 27.428 -10.951 -30.146 1.00 16.97 195 1.B 1430 ? 1 +ATOM C CE2 PHE 1.B 1 195 . 26.712 -10.960 -27.862 1.00 15.27 195 1.B 1431 ? 1 +ATOM C CZ PHE 1.B 1 195 . 27.045 -10.246 -29.003 1.00 18.04 195 1.B 1432 ? 1 +ATOM N N THR 1.B 1 196 . 30.677 -13.953 -29.297 1.00 18.77 196 1.B 1433 ? 1 +ATOM C CA THR 1.B 1 196 . 31.889 -13.293 -28.799 1.00 18.11 196 1.B 1434 ? 1 +ATOM C C THR 1.B 1 196 . 31.498 -11.993 -28.080 1.00 17.44 196 1.B 1435 ? 1 +ATOM O O THR 1.B 1 196 . 31.761 -10.896 -28.555 1.00 18.55 196 1.B 1436 ? 1 +ATOM C CB THR 1.B 1 196 . 32.841 -13.035 -29.974 1.00 17.52 196 1.B 1437 ? 1 +ATOM O OG1 THR 1.B 1 196 . 32.192 -12.344 -31.044 1.00 16.58 196 1.B 1438 ? 1 +ATOM C CG2 THR 1.B 1 196 . 33.249 -14.391 -30.579 1.00 18.63 196 1.B 1439 ? 1 +ATOM N N HIS 1.B 1 197 . 30.809 -12.150 -26.952 1.00 18.51 197 1.B 1440 ? 1 +ATOM C CA HIS 1.B 1 197 . 30.230 -10.999 -26.225 1.00 18.02 197 1.B 1441 ? 1 +ATOM C C HIS 1.B 1 197 . 31.251 -9.915 -25.947 1.00 20.24 197 1.B 1442 ? 1 +ATOM O O HIS 1.B 1 197 . 31.075 -8.746 -26.287 1.00 18.64 197 1.B 1443 ? 1 +ATOM C CB HIS 1.B 1 197 . 29.599 -11.578 -24.954 1.00 15.06 197 1.B 1444 ? 1 +ATOM C CG HIS 1.B 1 197 . 28.668 -10.695 -24.188 1.00 17.56 197 1.B 1445 ? 1 +ATOM N ND1 HIS 1.B 1 197 . 29.115 -9.647 -23.408 1.00 21.49 197 1.B 1446 ? 1 +ATOM C CD2 HIS 1.B 1 197 . 27.329 -10.701 -24.038 1.00 15.14 197 1.B 1447 ? 1 +ATOM C CE1 HIS 1.B 1 197 . 28.081 -9.013 -22.870 1.00 17.07 197 1.B 1448 ? 1 +ATOM N NE2 HIS 1.B 1 197 . 26.991 -9.654 -23.208 1.00 12.69 197 1.B 1449 ? 1 +ATOM N N ARG 1.B 1 198 . 32.361 -10.263 -25.290 1.00 18.85 198 1.B 1450 ? 1 +ATOM C CA ARG 1.B 1 198 . 33.380 -9.278 -24.909 1.00 20.24 198 1.B 1451 ? 1 +ATOM C C ARG 1.B 1 198 . 34.089 -8.667 -26.086 1.00 18.58 198 1.B 1452 ? 1 +ATOM O O ARG 1.B 1 198 . 34.301 -7.464 -26.206 1.00 18.92 198 1.B 1453 ? 1 +ATOM C CB ARG 1.B 1 198 . 34.393 -9.915 -23.945 1.00 21.49 198 1.B 1454 ? 1 +ATOM C CG ARG 1.B 1 198 . 35.244 -8.856 -23.239 1.00 23.74 198 1.B 1455 ? 1 +ATOM C CD ARG 1.B 1 198 . 36.144 -9.493 -22.191 1.00 18.00 198 1.B 1456 ? 1 +ATOM N NE ARG 1.B 1 198 . 35.376 -9.959 -21.043 1.00 22.31 198 1.B 1457 ? 1 +ATOM C CZ ARG 1.B 1 198 . 35.780 -10.876 -20.187 1.00 24.88 198 1.B 1458 ? 1 +ATOM N NH1 ARG 1.B 1 198 . 36.967 -11.450 -20.382 1.00 23.13 198 1.B 1459 ? 1 +ATOM N NH2 ARG 1.B 1 198 . 35.010 -11.225 -19.167 1.00 20.77 198 1.B 1460 ? 1 +ATOM N N ARG 1.B 1 199 . 34.418 -9.496 -27.082 1.00 22.68 199 1.B 1461 ? 1 +ATOM C CA ARG 1.B 1 199 . 35.029 -8.936 -28.282 1.00 23.47 199 1.B 1462 ? 1 +ATOM C C ARG 1.B 1 199 . 34.127 -7.935 -28.978 1.00 21.00 199 1.B 1463 ? 1 +ATOM O O ARG 1.B 1 199 . 34.584 -6.878 -29.408 1.00 18.53 199 1.B 1464 ? 1 +ATOM C CB ARG 1.B 1 199 . 35.385 -10.083 -29.239 1.00 26.36 199 1.B 1465 ? 1 +ATOM C CG ARG 1.B 1 199 . 36.048 -9.590 -30.514 1.00 35.48 199 1.B 1466 ? 1 +ATOM C CD ARG 1.B 1 199 . 36.773 -10.731 -31.219 1.00 42.10 199 1.B 1467 ? 1 +ATOM N NE ARG 1.B 1 199 . 35.853 -11.761 -31.688 1.00 46.54 199 1.B 1468 ? 1 +ATOM C CZ ARG 1.B 1 199 . 36.225 -12.908 -32.239 0.00 46.54 199 1.B 1469 ? 1 +ATOM N NH1 ARG 1.B 1 199 . 37.513 -13.185 -32.396 0.00 46.54 199 1.B 1470 ? 1 +ATOM N NH2 ARG 1.B 1 199 . 35.312 -13.785 -32.635 0.00 46.54 199 1.B 1471 ? 1 +ATOM N N HIS 1.B 1 200 . 32.831 -8.238 -29.085 1.00 16.35 200 1.B 1472 ? 1 +ATOM C CA HIS 1.B 1 200 . 31.872 -7.305 -29.668 1.00 15.71 200 1.B 1473 ? 1 +ATOM C C HIS 1.B 1 200 . 31.855 -5.960 -28.933 1.00 17.70 200 1.B 1474 ? 1 +ATOM O O HIS 1.B 1 200 . 32.029 -4.882 -29.517 1.00 19.12 200 1.B 1475 ? 1 +ATOM C CB HIS 1.B 1 200 . 30.466 -7.951 -29.621 1.00 14.82 200 1.B 1476 ? 1 +ATOM C CG HIS 1.B 1 200 . 30.089 -8.689 -30.884 1.00 15.66 200 1.B 1477 ? 1 +ATOM N ND1 HIS 1.B 1 200 . 30.553 -9.937 -31.241 1.00 17.92 200 1.B 1478 ? 1 +ATOM C CD2 HIS 1.B 1 200 . 29.296 -8.310 -31.906 1.00 19.00 200 1.B 1479 ? 1 +ATOM C CE1 HIS 1.B 1 200 . 30.043 -10.294 -32.422 1.00 16.21 200 1.B 1480 ? 1 +ATOM N NE2 HIS 1.B 1 200 . 29.273 -9.317 -32.864 1.00 17.11 200 1.B 1481 ? 1 +ATOM N N LEU 1.B 1 201 . 31.624 -5.997 -27.622 1.00 16.77 201 1.B 1482 ? 1 +ATOM C CA LEU 1.B 1 201 . 31.473 -4.768 -26.835 1.00 18.29 201 1.B 1483 ? 1 +ATOM C C LEU 1.B 1 201 . 32.760 -3.942 -26.907 1.00 18.13 201 1.B 1484 ? 1 +ATOM O O LEU 1.B 1 201 . 32.785 -2.739 -27.127 1.00 13.76 201 1.B 1485 ? 1 +ATOM C CB LEU 1.B 1 201 . 31.203 -5.136 -25.365 1.00 18.31 201 1.B 1486 ? 1 +ATOM C CG LEU 1.B 1 201 . 30.861 -3.947 -24.448 1.00 16.83 201 1.B 1487 ? 1 +ATOM C CD1 LEU 1.B 1 201 . 29.817 -3.051 -25.098 1.00 12.81 201 1.B 1488 ? 1 +ATOM C CD2 LEU 1.B 1 201 . 30.348 -4.450 -23.100 1.00 16.51 201 1.B 1489 ? 1 +ATOM N N THR 1.B 1 202 . 33.850 -4.702 -26.739 1.00 20.60 202 1.B 1490 ? 1 +ATOM C CA THR 1.B 1 202 . 35.161 -4.036 -26.686 1.00 19.64 202 1.B 1491 ? 1 +ATOM C C THR 1.B 1 202 . 35.408 -3.294 -27.987 1.00 20.92 202 1.B 1492 ? 1 +ATOM O O THR 1.B 1 202 . 35.833 -2.138 -27.966 1.00 23.01 202 1.B 1493 ? 1 +ATOM C CB THR 1.B 1 202 . 36.231 -5.115 -26.426 1.00 20.14 202 1.B 1494 ? 1 +ATOM O OG1 THR 1.B 1 202 . 35.919 -5.740 -25.160 1.00 20.26 202 1.B 1495 ? 1 +ATOM C CG2 THR 1.B 1 202 . 37.585 -4.421 -26.287 1.00 26.88 202 1.B 1496 ? 1 +ATOM N N SER 1.B 1 203 . 35.119 -3.943 -29.114 1.00 20.08 203 1.B 1497 ? 1 +ATOM C CA SER 1.B 1 203 . 35.286 -3.367 -30.436 1.00 20.36 203 1.B 1498 ? 1 +ATOM C C SER 1.B 1 203 . 34.398 -2.152 -30.667 1.00 21.59 203 1.B 1499 ? 1 +ATOM O O SER 1.B 1 203 . 34.821 -1.159 -31.255 1.00 22.35 203 1.B 1500 ? 1 +ATOM C CB SER 1.B 1 203 . 34.982 -4.413 -31.528 1.00 21.46 203 1.B 1501 ? 1 +ATOM O OG SER 1.B 1 203 . 35.007 -3.763 -32.795 1.00 30.73 203 1.B 1502 ? 1 +ATOM N N LEU 1.B 1 204 . 33.131 -2.266 -30.279 1.00 24.58 204 1.B 1503 ? 1 +ATOM C CA LEU 1.B 1 204 . 32.198 -1.164 -30.449 1.00 19.68 204 1.B 1504 ? 1 +ATOM C C LEU 1.B 1 204 . 32.634 0.044 -29.636 1.00 18.12 204 1.B 1505 ? 1 +ATOM O O LEU 1.B 1 204 . 32.545 1.193 -30.074 1.00 22.96 204 1.B 1506 ? 1 +ATOM C CB LEU 1.B 1 204 . 30.790 -1.634 -30.036 1.00 14.83 204 1.B 1507 ? 1 +ATOM C CG LEU 1.B 1 204 . 30.169 -2.661 -30.990 1.00 16.12 204 1.B 1508 ? 1 +ATOM C CD1 LEU 1.B 1 204 . 29.005 -3.377 -30.306 1.00 18.41 204 1.B 1509 ? 1 +ATOM C CD2 LEU 1.B 1 204 . 29.716 -1.930 -32.248 1.00 14.24 204 1.B 1510 ? 1 +ATOM N N MET 1.B 1 205 . 33.088 -0.198 -28.420 1.00 19.48 205 1.B 1511 ? 1 +ATOM C CA MET 1.B 1 205 . 33.551 0.833 -27.502 1.00 18.45 205 1.B 1512 ? 1 +ATOM C C MET 1.B 1 205 . 34.851 1.470 -27.985 1.00 19.88 205 1.B 1513 ? 1 +ATOM O O MET 1.B 1 205 . 34.988 2.700 -27.952 1.00 20.90 205 1.B 1514 ? 1 +ATOM C CB MET 1.B 1 205 . 33.750 0.252 -26.091 1.00 20.31 205 1.B 1515 ? 1 +ATOM C CG MET 1.B 1 205 . 32.433 0.050 -25.332 1.00 15.39 205 1.B 1516 ? 1 +ATOM S SD MET 1.B 1 205 . 32.697 -0.749 -23.732 1.00 21.18 205 1.B 1517 ? 1 +ATOM C CE MET 1.B 1 205 . 33.745 0.451 -22.913 1.00 20.62 205 1.B 1518 ? 1 +ATOM N N GLU 1.B 1 206 . 35.772 0.653 -28.504 1.00 21.43 206 1.B 1519 ? 1 +ATOM C CA GLU 1.B 1 206 . 37.051 1.190 -28.988 0.63 24.06 206 1.B 1520 ? 1 +ATOM C C GLU 1.B 1 206 . 36.844 2.314 -29.999 1.00 25.86 206 1.B 1521 ? 1 +ATOM O O GLU 1.B 1 206 . 37.524 3.350 -29.969 1.00 26.46 206 1.B 1522 ? 1 +ATOM C CB GLU 1.B 1 206 . 37.839 0.047 -29.629 0.63 25.46 206 1.B 1523 ? 1 +ATOM C CG GLU 1.B 1 206 . 39.162 0.433 -30.266 0.63 26.22 206 1.B 1524 ? 1 +ATOM C CD GLU 1.B 1 206 . 40.181 0.937 -29.270 0.63 27.98 206 1.B 1525 ? 1 +ATOM O OE1 GLU 1.B 1 206 . 40.109 0.560 -28.084 0.63 29.00 206 1.B 1526 ? 1 +ATOM O OE2 GLU 1.B 1 206 . 41.051 1.731 -29.689 0.63 36.35 206 1.B 1527 ? 1 +ATOM N N SER 1.B 1 207 . 35.900 2.098 -30.910 1.00 25.36 207 1.B 1528 ? 1 +ATOM C CA SER 1.B 1 207 . 35.692 3.012 -32.014 1.00 27.47 207 1.B 1529 ? 1 +ATOM C C SER 1.B 1 207 . 35.039 4.328 -31.619 1.00 26.91 207 1.B 1530 ? 1 +ATOM O O SER 1.B 1 207 . 34.977 5.224 -32.467 1.00 21.78 207 1.B 1531 ? 1 +ATOM C CB SER 1.B 1 207 . 34.919 2.349 -33.152 1.00 35.89 207 1.B 1532 ? 1 +ATOM O OG SER 1.B 1 207 . 35.487 1.093 -33.521 1.00 43.93 207 1.B 1533 ? 1 +ATOM N N ILE 1.B 1 208 . 34.588 4.489 -30.385 1.00 20.95 208 1.B 1534 ? 1 +ATOM C CA ILE 1.B 1 208 . 33.916 5.723 -29.983 1.00 20.91 208 1.B 1535 ? 1 +ATOM C C ILE 1.B 1 208 . 34.543 6.286 -28.725 1.00 23.03 208 1.B 1536 ? 1 +ATOM O O ILE 1.B 1 208 . 34.024 7.189 -28.065 1.00 22.80 208 1.B 1537 ? 1 +ATOM C CB ILE 1.B 1 208 . 32.422 5.462 -29.701 1.00 15.67 208 1.B 1538 ? 1 +ATOM C CG1 ILE 1.B 1 208 . 32.184 4.419 -28.603 1.00 18.90 208 1.B 1539 ? 1 +ATOM C CG2 ILE 1.B 1 208 . 31.717 5.061 -30.988 1.00 19.84 208 1.B 1540 ? 1 +ATOM C CD1 ILE 1.B 1 208 . 30.728 4.432 -28.131 1.00 21.59 208 1.B 1541 ? 1 +ATOM N N LYS 1.B 1 209 . 35.687 5.706 -28.360 1.00 27.86 209 1.B 1542 ? 1 +ATOM C CA LYS 1.B 1 209 . 36.277 6.023 -27.067 1.00 29.02 209 1.B 1543 ? 1 +ATOM C C LYS 1.B 1 209 . 36.615 7.495 -26.912 1.00 27.35 209 1.B 1544 ? 1 +ATOM O O LYS 1.B 1 209 . 36.737 7.990 -25.788 1.00 36.25 209 1.B 1545 ? 1 +ATOM C CB LYS 1.B 1 209 . 37.543 5.186 -26.842 1.00 30.01 209 1.B 1546 ? 1 +ATOM C CG LYS 1.B 1 209 . 38.675 5.527 -27.803 1.00 33.56 209 1.B 1547 ? 1 +ATOM C CD LYS 1.B 1 209 . 39.807 4.522 -27.593 1.00 42.11 209 1.B 1548 ? 1 +ATOM C CE LYS 1.B 1 209 . 41.167 5.094 -27.957 1.00 48.16 209 1.B 1549 ? 1 +ATOM N NZ LYS 1.B 1 209 . 42.166 4.009 -28.183 1.00 56.62 209 1.B 1550 ? 1 +ATOM N N ASP 1.B 1 210 . 36.786 8.229 -28.012 1.00 26.16 210 1.B 1551 ? 1 +ATOM C CA ASP 1.B 1 210 . 37.141 9.638 -27.783 1.00 30.83 210 1.B 1552 ? 1 +ATOM C C ASP 1.B 1 210 . 36.060 10.589 -28.266 1.00 28.51 210 1.B 1553 ? 1 +ATOM O O ASP 1.B 1 210 . 36.256 11.802 -28.370 1.00 26.99 210 1.B 1554 ? 1 +ATOM C CB ASP 1.B 1 210 . 38.470 9.942 -28.511 1.00 32.42 210 1.B 1555 ? 1 +ATOM C CG ASP 1.B 1 210 . 39.648 9.361 -27.743 1.00 32.28 210 1.B 1556 ? 1 +ATOM O OD1 ASP 1.B 1 210 . 39.661 9.475 -26.503 1.00 35.46 210 1.B 1557 ? 1 +ATOM O OD2 ASP 1.B 1 210 . 40.526 8.740 -28.372 1.00 36.16 210 1.B 1558 ? 1 +ATOM N N ASP 1.B 1 211 . 34.886 10.068 -28.604 1.00 26.87 211 1.B 1559 ? 1 +ATOM C CA ASP 1.B 1 211 . 33.857 10.900 -29.212 1.00 23.21 211 1.B 1560 ? 1 +ATOM C C ASP 1.B 1 211 . 33.100 11.696 -28.157 1.00 22.75 211 1.B 1561 ? 1 +ATOM O O ASP 1.B 1 211 . 32.482 11.126 -27.260 1.00 21.87 211 1.B 1562 ? 1 +ATOM C CB ASP 1.B 1 211 . 32.857 10.015 -29.992 1.00 21.74 211 1.B 1563 ? 1 +ATOM C CG ASP 1.B 1 211 . 31.908 10.886 -30.772 1.00 19.17 211 1.B 1564 ? 1 +ATOM O OD1 ASP 1.B 1 211 . 30.916 11.398 -30.220 1.00 21.98 211 1.B 1565 ? 1 +ATOM O OD2 ASP 1.B 1 211 . 32.176 11.075 -31.976 1.00 26.49 211 1.B 1566 ? 1 +ATOM N N LYS 1.B 1 212 . 33.172 13.019 -28.244 1.00 21.36 212 1.B 1567 ? 1 +ATOM C CA LYS 1.B 1 212 . 32.607 13.822 -27.163 1.00 18.03 212 1.B 1568 ? 1 +ATOM C C LYS 1.B 1 212 . 31.080 13.767 -27.148 1.00 16.37 212 1.B 1569 ? 1 +ATOM O O LYS 1.B 1 212 . 30.514 13.939 -26.068 1.00 19.93 212 1.B 1570 ? 1 +ATOM C CB LYS 1.B 1 212 . 33.097 15.265 -27.301 1.00 19.68 212 1.B 1571 ? 1 +ATOM C CG LYS 1.B 1 212 . 34.555 15.447 -26.859 1.00 19.40 212 1.B 1572 ? 1 +ATOM C CD LYS 1.B 1 212 . 34.970 16.904 -26.960 1.00 23.94 212 1.B 1573 ? 1 +ATOM C CE LYS 1.B 1 212 . 36.420 17.137 -26.561 1.00 23.62 212 1.B 1574 ? 1 +ATOM N NZ LYS 1.B 1 212 . 37.358 16.468 -27.499 1.00 30.09 212 1.B 1575 ? 1 +ATOM N N LEU 1.B 1 213 . 30.448 13.584 -28.306 1.00 16.24 213 1.B 1576 ? 1 +ATOM C CA LEU 1.B 1 213 . 28.972 13.576 -28.310 1.00 17.15 213 1.B 1577 ? 1 +ATOM C C LEU 1.B 1 213 . 28.489 12.272 -27.706 1.00 19.23 213 1.B 1578 ? 1 +ATOM O O LEU 1.B 1 213 . 27.677 12.251 -26.790 1.00 15.70 213 1.B 1579 ? 1 +ATOM C CB LEU 1.B 1 213 . 28.459 13.782 -29.731 1.00 18.39 213 1.B 1580 ? 1 +ATOM C CG LEU 1.B 1 213 . 26.961 13.665 -29.961 1.00 14.44 213 1.B 1581 ? 1 +ATOM C CD1 LEU 1.B 1 213 . 26.208 14.721 -29.176 1.00 17.98 213 1.B 1582 ? 1 +ATOM C CD2 LEU 1.B 1 213 . 26.650 13.695 -31.453 1.00 14.21 213 1.B 1583 ? 1 +ATOM N N ALA 1.B 1 214 . 29.058 11.158 -28.181 1.00 18.02 214 1.B 1584 ? 1 +ATOM C CA ALA 1.B 1 214 . 28.721 9.881 -27.552 1.00 18.83 214 1.B 1585 ? 1 +ATOM C C ALA 1.B 1 214 . 29.068 9.929 -26.071 1.00 19.44 214 1.B 1586 ? 1 +ATOM O O ALA 1.B 1 214 . 28.330 9.418 -25.210 1.00 18.32 214 1.B 1587 ? 1 +ATOM C CB ALA 1.B 1 214 . 29.439 8.759 -28.279 1.00 15.09 214 1.B 1588 ? 1 +ATOM N N GLN 1.B 1 215 . 30.215 10.518 -25.716 1.00 16.19 215 1.B 1589 ? 1 +ATOM C CA GLN 1.B 1 215 . 30.525 10.508 -24.282 1.00 19.86 215 1.B 1590 ? 1 +ATOM C C GLN 1.B 1 215 . 29.491 11.250 -23.448 1.00 18.58 215 1.B 1591 ? 1 +ATOM O O GLN 1.B 1 215 . 29.207 10.853 -22.314 1.00 18.81 215 1.B 1592 ? 1 +ATOM C CB GLN 1.B 1 215 . 31.912 11.101 -24.011 1.00 22.59 215 1.B 1593 ? 1 +ATOM C CG GLN 1.B 1 215 . 33.046 10.082 -24.200 1.00 22.35 215 1.B 1594 ? 1 +ATOM C CD GLN 1.B 1 215 . 34.374 10.821 -24.249 1.00 27.42 215 1.B 1595 ? 1 +ATOM O OE1 GLN 1.B 1 215 . 34.398 12.045 -24.395 1.00 31.05 215 1.B 1596 ? 1 +ATOM N NE2 GLN 1.B 1 215 . 35.464 10.072 -24.242 1.00 42.64 215 1.B 1597 ? 1 +ATOM N N ALA 1.B 1 216 . 28.916 12.330 -23.964 1.00 16.39 216 1.B 1598 ? 1 +ATOM C CA ALA 1.B 1 216 . 27.975 13.104 -23.157 1.00 14.55 216 1.B 1599 ? 1 +ATOM C C ALA 1.B 1 216 . 26.666 12.351 -22.953 1.00 15.98 216 1.B 1600 ? 1 +ATOM O O ALA 1.B 1 216 . 26.116 12.411 -21.858 1.00 16.43 216 1.B 1601 ? 1 +ATOM C CB ALA 1.B 1 216 . 27.624 14.398 -23.902 1.00 12.89 216 1.B 1602 ? 1 +ATOM N N PHE 1.B 1 217 . 26.184 11.729 -24.019 1.00 16.17 217 1.B 1603 ? 1 +ATOM C CA PHE 1.B 1 217 . 24.879 11.093 -23.986 1.00 14.79 217 1.B 1604 ? 1 +ATOM C C PHE 1.B 1 217 . 24.911 9.668 -23.442 1.00 17.10 217 1.B 1605 ? 1 +ATOM O O PHE 1.B 1 217 . 23.906 9.203 -22.878 1.00 19.16 217 1.B 1606 ? 1 +ATOM C CB PHE 1.B 1 217 . 24.188 11.184 -25.355 1.00 17.60 217 1.B 1607 ? 1 +ATOM C CG PHE 1.B 1 217 . 23.728 12.637 -25.553 1.00 18.01 217 1.B 1608 ? 1 +ATOM C CD1 PHE 1.B 1 217 . 22.492 13.032 -25.084 1.00 11.68 217 1.B 1609 ? 1 +ATOM C CD2 PHE 1.B 1 217 . 24.534 13.580 -26.183 1.00 17.11 217 1.B 1610 ? 1 +ATOM C CE1 PHE 1.B 1 217 . 22.035 14.322 -25.281 1.00 16.44 217 1.B 1611 ? 1 +ATOM C CE2 PHE 1.B 1 217 . 24.086 14.881 -26.360 1.00 16.45 217 1.B 1612 ? 1 +ATOM C CZ PHE 1.B 1 217 . 22.809 15.243 -25.974 1.00 14.52 217 1.B 1613 ? 1 +ATOM N N HIS 1.B 1 218 . 26.041 8.998 -23.536 1.00 13.18 218 1.B 1614 ? 1 +ATOM C CA HIS 1.B 1 218 . 26.174 7.639 -22.944 1.00 13.52 218 1.B 1615 ? 1 +ATOM C C HIS 1.B 1 218 . 26.519 7.871 -21.471 1.00 17.98 218 1.B 1616 ? 1 +ATOM O O HIS 1.B 1 218 . 27.685 7.816 -21.055 1.00 17.49 218 1.B 1617 ? 1 +ATOM C CB HIS 1.B 1 218 . 27.328 6.969 -23.688 1.00 15.54 218 1.B 1618 ? 1 +ATOM C CG HIS 1.B 1 218 . 27.067 6.678 -25.140 1.00 18.72 218 1.B 1619 ? 1 +ATOM N ND1 HIS 1.B 1 218 . 28.057 6.269 -26.004 1.00 18.47 218 1.B 1620 ? 1 +ATOM C CD2 HIS 1.B 1 218 . 25.930 6.696 -25.871 1.00 18.56 218 1.B 1621 ? 1 +ATOM C CE1 HIS 1.B 1 218 . 27.557 6.080 -27.213 1.00 17.66 218 1.B 1622 ? 1 +ATOM N NE2 HIS 1.B 1 218 . 26.249 6.331 -27.163 1.00 19.82 218 1.B 1623 ? 1 +ATOM N N ASP 1.B 1 219 . 25.524 8.291 -20.691 1.00 17.16 219 1.B 1624 ? 1 +ATOM C CA ASP 1.B 1 219 . 25.772 8.954 -19.430 1.00 13.77 219 1.B 1625 ? 1 +ATOM C C ASP 1.B 1 219 . 25.435 8.152 -18.176 1.00 17.47 219 1.B 1626 ? 1 +ATOM O O ASP 1.B 1 219 . 25.291 8.741 -17.095 1.00 15.29 219 1.B 1627 ? 1 +ATOM C CB ASP 1.B 1 219 . 24.993 10.270 -19.365 1.00 15.12 219 1.B 1628 ? 1 +ATOM C CG ASP 1.B 1 219 . 23.521 10.085 -19.627 1.00 16.12 219 1.B 1629 ? 1 +ATOM O OD1 ASP 1.B 1 219 . 22.977 8.976 -19.466 1.00 18.66 219 1.B 1630 ? 1 +ATOM O OD2 ASP 1.B 1 219 . 22.882 11.058 -20.102 1.00 31.63 219 1.B 1631 ? 1 +ATOM N N LYS 1.B 1 220 . 25.326 6.848 -18.269 1.00 16.34 220 1.B 1632 ? 1 +ATOM C CA LYS 1.B 1 220 . 25.309 5.926 -17.147 1.00 15.91 220 1.B 1633 ? 1 +ATOM C C LYS 1.B 1 220 . 26.372 4.852 -17.424 1.00 17.90 220 1.B 1634 ? 1 +ATOM O O LYS 1.B 1 220 . 26.566 4.491 -18.583 1.00 15.72 220 1.B 1635 ? 1 +ATOM C CB LYS 1.B 1 220 . 23.977 5.229 -16.939 1.00 15.42 220 1.B 1636 ? 1 +ATOM C CG LYS 1.B 1 220 . 22.751 6.116 -16.901 1.00 22.02 220 1.B 1637 ? 1 +ATOM C CD LYS 1.B 1 220 . 22.625 6.857 -15.582 1.00 28.92 220 1.B 1638 ? 1 +ATOM C CE LYS 1.B 1 220 . 21.290 7.577 -15.475 0.00 28.92 220 1.B 1639 ? 1 +ATOM N NZ LYS 1.B 1 220 . 21.375 8.777 -14.598 0.00 28.92 220 1.B 1640 ? 1 +ATOM N N PRO 1.B 1 221 . 27.120 4.429 -16.413 1.00 20.27 221 1.B 1641 ? 1 +ATOM C CA PRO 1.B 1 221 . 28.167 3.431 -16.609 1.00 19.89 221 1.B 1642 ? 1 +ATOM C C PRO 1.B 1 221 . 27.765 2.190 -17.386 1.00 17.35 221 1.B 1643 ? 1 +ATOM O O PRO 1.B 1 221 . 28.552 1.674 -18.199 1.00 16.61 221 1.B 1644 ? 1 +ATOM C CB PRO 1.B 1 221 . 28.503 3.055 -15.154 1.00 25.05 221 1.B 1645 ? 1 +ATOM C CG PRO 1.B 1 221 . 28.273 4.342 -14.409 1.00 22.62 221 1.B 1646 ? 1 +ATOM C CD PRO 1.B 1 221 . 26.986 4.857 -14.998 1.00 20.91 221 1.B 1647 ? 1 +ATOM N N GLU 1.B 1 222 . 26.560 1.657 -17.150 1.00 18.17 222 1.B 1648 ? 1 +ATOM C CA GLU 1.B 1 222 . 26.120 0.463 -17.864 1.00 18.50 222 1.B 1649 ? 1 +ATOM C C GLU 1.B 1 222 . 25.212 0.753 -19.042 1.00 20.73 222 1.B 1650 ? 1 +ATOM O O GLU 1.B 1 222 . 24.540 -0.138 -19.584 1.00 17.49 222 1.B 1651 ? 1 +ATOM C CB GLU 1.B 1 222 . 25.414 -0.479 -16.868 1.00 19.57 222 1.B 1652 ? 1 +ATOM C CG GLU 1.B 1 222 . 26.430 -0.931 -15.811 1.00 22.30 222 1.B 1653 ? 1 +ATOM C CD GLU 1.B 1 222 . 25.787 -1.422 -14.533 1.00 29.80 222 1.B 1654 ? 1 +ATOM O OE1 GLU 1.B 1 222 . 24.555 -1.290 -14.368 1.00 30.40 222 1.B 1655 ? 1 +ATOM O OE2 GLU 1.B 1 222 . 26.552 -1.968 -13.696 1.00 37.32 222 1.B 1656 ? 1 +ATOM N N ILE 1.B 1 223 . 25.208 2.006 -19.498 1.00 15.07 223 1.B 1657 ? 1 +ATOM C CA ILE 1.B 1 223 . 24.231 2.300 -20.569 1.00 14.69 223 1.B 1658 ? 1 +ATOM C C ILE 1.B 1 223 . 24.475 1.525 -21.835 1.00 15.12 223 1.B 1659 ? 1 +ATOM O O ILE 1.B 1 223 . 23.527 1.202 -22.568 1.00 17.56 223 1.B 1660 ? 1 +ATOM C CB ILE 1.B 1 223 . 24.185 3.818 -20.857 1.00 16.22 223 1.B 1661 ? 1 +ATOM C CG1 ILE 1.B 1 223 . 22.914 4.255 -21.604 1.00 17.78 223 1.B 1662 ? 1 +ATOM C CG2 ILE 1.B 1 223 . 25.434 4.297 -21.594 1.00 15.79 223 1.B 1663 ? 1 +ATOM C CD1 ILE 1.B 1 223 . 22.811 5.761 -21.737 1.00 22.02 223 1.B 1664 ? 1 +ATOM N N LEU 1.B 1 224 . 25.728 1.193 -22.168 1.00 13.45 224 1.B 1665 ? 1 +ATOM C CA LEU 1.B 1 224 . 25.948 0.562 -23.472 1.00 15.39 224 1.B 1666 ? 1 +ATOM C C LEU 1.B 1 224 . 25.402 -0.862 -23.457 1.00 16.82 224 1.B 1667 ? 1 +ATOM O O LEU 1.B 1 224 . 25.093 -1.462 -24.481 1.00 15.51 224 1.B 1668 ? 1 +ATOM C CB LEU 1.B 1 224 . 27.434 0.597 -23.817 1.00 15.90 224 1.B 1669 ? 1 +ATOM C CG LEU 1.B 1 224 . 28.003 2.021 -23.985 1.00 14.91 224 1.B 1670 ? 1 +ATOM C CD1 LEU 1.B 1 224 . 29.445 1.946 -24.489 1.00 18.16 224 1.B 1671 ? 1 +ATOM C CD2 LEU 1.B 1 224 . 27.155 2.780 -25.006 1.00 16.65 224 1.B 1672 ? 1 +ATOM N N CYS 1.B 1 225 . 25.296 -1.425 -22.256 1.00 16.01 225 1.B 1673 ? 1 +ATOM C CA CYS 1.B 1 225 . 24.698 -2.760 -22.172 1.00 12.61 225 1.B 1674 ? 1 +ATOM C C CYS 1.B 1 225 . 23.262 -2.745 -22.707 1.00 12.95 225 1.B 1675 ? 1 +ATOM O O CYS 1.B 1 225 . 22.807 -3.785 -23.189 1.00 16.67 225 1.B 1676 ? 1 +ATOM C CB CYS 1.B 1 225 . 24.637 -3.190 -20.693 1.00 13.26 225 1.B 1677 ? 1 +ATOM S SG CYS 1.B 1 225 . 26.233 -3.094 -19.848 1.00 15.64 225 1.B 1678 ? 1 +ATOM N N ALA 1.B 1 226 . 22.601 -1.598 -22.586 1.00 13.03 226 1.B 1679 ? 1 +ATOM C CA ALA 1.B 1 226 . 21.201 -1.450 -22.977 1.00 13.71 226 1.B 1680 ? 1 +ATOM C C ALA 1.B 1 226 . 21.010 -1.495 -24.480 1.00 13.81 226 1.B 1681 ? 1 +ATOM O O ALA 1.B 1 226 . 19.887 -1.559 -24.955 1.00 16.23 226 1.B 1682 ? 1 +ATOM C CB ALA 1.B 1 226 . 20.618 -0.144 -22.420 1.00 13.45 226 1.B 1683 ? 1 +ATOM N N THR 1.B 1 227 . 22.108 -1.369 -25.233 1.00 15.13 227 1.B 1684 ? 1 +ATOM C CA THR 1.B 1 227 . 22.008 -1.473 -26.703 1.00 14.36 227 1.B 1685 ? 1 +ATOM C C THR 1.B 1 227 . 21.286 -2.771 -27.051 1.00 14.25 227 1.B 1686 ? 1 +ATOM O O THR 1.B 1 227 . 20.392 -2.767 -27.883 1.00 14.92 227 1.B 1687 ? 1 +ATOM C CB THR 1.B 1 227 . 23.424 -1.583 -27.326 1.00 11.30 227 1.B 1688 ? 1 +ATOM O OG1 THR 1.B 1 227 . 24.196 -0.447 -26.909 1.00 14.25 227 1.B 1689 ? 1 +ATOM C CG2 THR 1.B 1 227 . 23.355 -1.677 -28.835 1.00 18.36 227 1.B 1690 ? 1 +ATOM N N CYS 1.B 1 228 . 21.672 -3.834 -26.340 1.00 13.69 228 1.B 1691 ? 1 +ATOM C CA CYS 1.B 1 228 . 21.102 -5.149 -26.592 1.00 15.19 228 1.B 1692 ? 1 +ATOM C C CYS 1.B 1 228 . 20.155 -5.575 -25.479 1.00 14.39 228 1.B 1693 ? 1 +ATOM O O CYS 1.B 1 228 . 19.050 -6.046 -25.751 1.00 15.78 228 1.B 1694 ? 1 +ATOM C CB CYS 1.B 1 228 . 22.232 -6.179 -26.782 1.00 17.38 228 1.B 1695 ? 1 +ATOM S SG CYS 1.B 1 228 . 23.335 -5.595 -28.111 1.00 15.45 228 1.B 1696 ? 1 +ATOM N N HIS 1.B 1 229 . 20.559 -5.318 -24.251 1.00 13.23 229 1.B 1697 ? 1 +ATOM C CA HIS 1.B 1 229 . 19.735 -5.704 -23.094 1.00 11.98 229 1.B 1698 ? 1 +ATOM C C HIS 1.B 1 229 . 18.782 -4.545 -22.811 1.00 12.07 229 1.B 1699 ? 1 +ATOM O O HIS 1.B 1 229 . 19.011 -3.820 -21.828 1.00 12.44 229 1.B 1700 ? 1 +ATOM C CB HIS 1.B 1 229 . 20.655 -5.913 -21.883 1.00 11.15 229 1.B 1701 ? 1 +ATOM C CG HIS 1.B 1 229 . 21.619 -7.042 -22.078 1.00 16.27 229 1.B 1702 ? 1 +ATOM N ND1 HIS 1.B 1 229 . 21.187 -8.344 -22.143 1.00 14.67 229 1.B 1703 ? 1 +ATOM C CD2 HIS 1.B 1 229 . 22.937 -7.060 -22.370 1.00 15.40 229 1.B 1704 ? 1 +ATOM C CE1 HIS 1.B 1 229 . 22.219 -9.157 -22.373 1.00 14.30 229 1.B 1705 ? 1 +ATOM N NE2 HIS 1.B 1 229 . 23.292 -8.394 -22.499 1.00 14.58 229 1.B 1706 ? 1 +ATOM N N HIS 1.B 1 230 . 17.787 -4.388 -23.690 1.00 12.82 230 1.B 1707 ? 1 +ATOM C CA HIS 1.B 1 230 . 16.954 -3.189 -23.575 1.00 13.27 230 1.B 1708 ? 1 +ATOM C C HIS 1.B 1 230 . 15.767 -3.413 -22.629 1.00 12.74 230 1.B 1709 ? 1 +ATOM O O HIS 1.B 1 230 . 15.422 -4.537 -22.265 1.00 13.30 230 1.B 1710 ? 1 +ATOM C CB HIS 1.B 1 230 . 16.462 -2.778 -24.965 1.00 16.17 230 1.B 1711 ? 1 +ATOM C CG HIS 1.B 1 230 . 15.765 -3.834 -25.764 1.00 15.05 230 1.B 1712 ? 1 +ATOM N ND1 HIS 1.B 1 230 . 16.000 -3.975 -27.118 1.00 17.98 230 1.B 1713 ? 1 +ATOM C CD2 HIS 1.B 1 230 . 14.908 -4.831 -25.469 1.00 15.09 230 1.B 1714 ? 1 +ATOM C CE1 HIS 1.B 1 230 . 15.293 -4.973 -27.603 1.00 15.52 230 1.B 1715 ? 1 +ATOM N NE2 HIS 1.B 1 230 . 14.604 -5.532 -26.609 1.00 14.11 230 1.B 1716 ? 1 +ATOM N N ARG 1.B 1 231 . 15.078 -2.319 -22.313 1.00 14.16 231 1.B 1717 ? 1 +ATOM C CA ARG 1.B 1 231 . 13.788 -2.326 -21.640 1.00 13.68 231 1.B 1718 ? 1 +ATOM C C ARG 1.B 1 231 . 13.842 -2.998 -20.273 1.00 14.79 231 1.B 1719 ? 1 +ATOM O O ARG 1.B 1 231 . 12.864 -3.536 -19.775 1.00 14.92 231 1.B 1720 ? 1 +ATOM C CB ARG 1.B 1 231 . 12.766 -2.988 -22.587 1.00 15.97 231 1.B 1721 ? 1 +ATOM C CG ARG 1.B 1 231 . 12.580 -2.184 -23.889 1.00 15.34 231 1.B 1722 ? 1 +ATOM C CD ARG 1.B 1 231 . 11.492 -2.771 -24.774 1.00 18.55 231 1.B 1723 ? 1 +ATOM N NE ARG 1.B 1 231 . 11.196 -1.854 -25.901 1.00 19.72 231 1.B 1724 ? 1 +ATOM C CZ ARG 1.B 1 231 . 11.684 -2.036 -27.126 1.00 24.52 231 1.B 1725 ? 1 +ATOM N NH1 ARG 1.B 1 231 . 12.498 -3.046 -27.404 1.00 25.50 231 1.B 1726 ? 1 +ATOM N NH2 ARG 1.B 1 231 . 11.418 -1.187 -28.110 1.00 26.48 231 1.B 1727 ? 1 +ATOM N N SER 1.B 1 232 . 14.978 -2.924 -19.608 1.00 14.70 232 1.B 1728 ? 1 +ATOM C CA SER 1.B 1 232 . 15.127 -3.380 -18.232 1.00 12.43 232 1.B 1729 ? 1 +ATOM C C SER 1.B 1 232 . 16.166 -2.514 -17.535 1.00 13.85 232 1.B 1730 ? 1 +ATOM O O SER 1.B 1 232 . 16.981 -1.815 -18.179 1.00 13.94 232 1.B 1731 ? 1 +ATOM C CB SER 1.B 1 232 . 15.493 -4.863 -18.171 1.00 12.76 232 1.B 1732 ? 1 +ATOM O OG SER 1.B 1 232 . 16.787 -5.106 -18.711 1.00 17.65 232 1.B 1733 ? 1 +ATOM N N PRO 1.B 1 233 . 16.101 -2.460 -16.210 1.00 14.43 233 1.B 1734 ? 1 +ATOM C CA PRO 1.B 1 233 . 17.029 -1.586 -15.485 1.00 16.37 233 1.B 1735 ? 1 +ATOM C C PRO 1.B 1 233 . 18.477 -1.931 -15.821 1.00 17.32 233 1.B 1736 ? 1 +ATOM O O PRO 1.B 1 233 . 18.813 -3.120 -15.961 1.00 17.22 233 1.B 1737 ? 1 +ATOM C CB PRO 1.B 1 233 . 16.721 -1.906 -14.023 1.00 18.75 233 1.B 1738 ? 1 +ATOM C CG PRO 1.B 1 233 . 15.282 -2.328 -14.060 1.00 16.81 233 1.B 1739 ? 1 +ATOM C CD PRO 1.B 1 233 . 15.167 -3.176 -15.316 1.00 13.75 233 1.B 1740 ? 1 +ATOM N N LEU 1.B 1 234 . 19.320 -0.919 -15.940 1.00 16.27 234 1.B 1741 ? 1 +ATOM C CA LEU 1.B 1 234 . 20.745 -1.162 -16.135 1.00 16.42 234 1.B 1742 ? 1 +ATOM C C LEU 1.B 1 234 . 21.288 -2.056 -15.034 1.00 15.60 234 1.B 1743 ? 1 +ATOM O O LEU 1.B 1 234 . 21.013 -1.871 -13.853 1.00 16.61 234 1.B 1744 ? 1 +ATOM C CB LEU 1.B 1 234 . 21.502 0.162 -16.153 1.00 13.62 234 1.B 1745 ? 1 +ATOM C CG LEU 1.B 1 234 . 21.052 1.166 -17.211 1.00 14.61 234 1.B 1746 ? 1 +ATOM C CD1 LEU 1.B 1 234 . 22.123 2.263 -17.268 1.00 13.37 234 1.B 1747 ? 1 +ATOM C CD2 LEU 1.B 1 234 . 20.846 0.538 -18.576 1.00 18.28 234 1.B 1748 ? 1 +ATOM N N SER 1.B 1 235 . 22.035 -3.068 -15.451 1.00 15.19 235 1.B 1749 ? 1 +ATOM C CA SER 1.B 1 235 . 22.388 -4.154 -14.547 1.00 16.91 235 1.B 1750 ? 1 +ATOM C C SER 1.B 1 235 . 23.566 -4.920 -15.120 1.00 14.98 235 1.B 1751 ? 1 +ATOM O O SER 1.B 1 235 . 23.699 -5.010 -16.337 1.00 14.73 235 1.B 1752 ? 1 +ATOM C CB SER 1.B 1 235 . 21.195 -5.120 -14.427 1.00 18.46 235 1.B 1753 ? 1 +ATOM O OG SER 1.B 1 235 . 21.577 -6.285 -13.712 1.00 21.87 235 1.B 1754 ? 1 +ATOM N N LEU 1.B 1 236 . 24.402 -5.488 -14.252 1.00 15.13 236 1.B 1755 ? 1 +ATOM C CA LEU 1.B 1 236 . 25.471 -6.331 -14.775 1.00 16.38 236 1.B 1756 ? 1 +ATOM C C LEU 1.B 1 236 . 24.931 -7.724 -15.119 1.00 15.28 236 1.B 1757 ? 1 +ATOM O O LEU 1.B 1 236 . 25.661 -8.510 -15.734 1.00 14.92 236 1.B 1758 ? 1 +ATOM C CB LEU 1.B 1 236 . 26.615 -6.453 -13.756 1.00 17.42 236 1.B 1759 ? 1 +ATOM C CG LEU 1.B 1 236 . 27.454 -5.188 -13.571 1.00 18.25 236 1.B 1760 ? 1 +ATOM C CD1 LEU 1.B 1 236 . 28.524 -5.384 -12.503 1.00 22.59 236 1.B 1761 ? 1 +ATOM C CD2 LEU 1.B 1 236 . 28.088 -4.745 -14.885 1.00 15.35 236 1.B 1762 ? 1 +ATOM N N THR 1.B 1 237 . 23.692 -8.010 -14.718 1.00 16.58 237 1.B 1763 ? 1 +ATOM C CA THR 1.B 1 237 . 23.105 -9.335 -14.928 1.00 19.11 237 1.B 1764 ? 1 +ATOM C C THR 1.B 1 237 . 21.664 -9.201 -15.406 1.00 18.49 237 1.B 1765 ? 1 +ATOM O O THR 1.B 1 237 . 20.683 -9.576 -14.770 1.00 15.26 237 1.B 1766 ? 1 +ATOM C CB THR 1.B 1 237 . 23.134 -10.205 -13.653 1.00 18.29 237 1.B 1767 ? 1 +ATOM O OG1 THR 1.B 1 237 . 22.697 -9.460 -12.513 1.00 18.02 237 1.B 1768 ? 1 +ATOM C CG2 THR 1.B 1 237 . 24.546 -10.673 -13.331 1.00 16.55 237 1.B 1769 ? 1 +ATOM N N PRO 1.B 1 238 . 21.493 -8.671 -16.608 1.00 19.98 238 1.B 1770 ? 1 +ATOM C CA PRO 1.B 1 238 . 20.146 -8.433 -17.115 1.00 15.97 238 1.B 1771 ? 1 +ATOM C C PRO 1.B 1 238 . 19.423 -9.739 -17.418 1.00 13.93 238 1.B 1772 ? 1 +ATOM O O PRO 1.B 1 238 . 19.994 -10.813 -17.572 1.00 15.49 238 1.B 1773 ? 1 +ATOM C CB PRO 1.B 1 238 . 20.419 -7.678 -18.429 1.00 17.00 238 1.B 1774 ? 1 +ATOM C CG PRO 1.B 1 238 . 21.737 -8.249 -18.866 1.00 22.26 238 1.B 1775 ? 1 +ATOM C CD PRO 1.B 1 238 . 22.548 -8.353 -17.581 1.00 22.55 238 1.B 1776 ? 1 +ATOM N N PRO 1.B 1 239 . 18.093 -9.635 -17.532 1.00 14.02 239 1.B 1777 ? 1 +ATOM C CA PRO 1.B 1 239 . 17.302 -10.817 -17.826 1.00 13.99 239 1.B 1778 ? 1 +ATOM C C PRO 1.B 1 239 . 17.672 -11.375 -19.205 1.00 14.60 239 1.B 1779 ? 1 +ATOM O O PRO 1.B 1 239 . 18.131 -10.630 -20.064 1.00 15.05 239 1.B 1780 ? 1 +ATOM C CB PRO 1.B 1 239 . 15.856 -10.326 -17.880 1.00 15.10 239 1.B 1781 ? 1 +ATOM C CG PRO 1.B 1 239 . 15.882 -8.852 -17.798 1.00 12.34 239 1.B 1782 ? 1 +ATOM C CD PRO 1.B 1 239 . 17.263 -8.433 -17.351 1.00 16.29 239 1.B 1783 ? 1 +ATOM N N LYS 1.B 1 240 . 17.384 -12.662 -19.377 1.00 16.65 240 1.B 1784 ? 1 +ATOM C CA LYS 1.B 1 240 . 17.572 -13.273 -20.692 1.00 18.11 240 1.B 1785 ? 1 +ATOM C C LYS 1.B 1 240 . 16.526 -12.745 -21.661 1.00 16.32 240 1.B 1786 ? 1 +ATOM O O LYS 1.B 1 240 . 15.390 -12.446 -21.290 1.00 14.20 240 1.B 1787 ? 1 +ATOM C CB LYS 1.B 1 240 . 17.439 -14.797 -20.537 1.00 18.19 240 1.B 1788 ? 1 +ATOM C CG LYS 1.B 1 240 . 18.582 -15.357 -19.676 1.00 20.42 240 1.B 1789 ? 1 +ATOM C CD LYS 1.B 1 240 . 18.528 -16.879 -19.666 1.00 27.49 240 1.B 1790 ? 1 +ATOM C CE LYS 1.B 1 240 . 19.959 -17.436 -19.701 1.00 31.48 240 1.B 1791 ? 1 +ATOM N NZ LYS 1.B 1 240 . 19.958 -18.928 -19.723 1.00 40.29 240 1.B 1792 ? 1 +ATOM N N CYS 1.B 1 241 . 16.923 -12.643 -22.933 1.00 20.73 241 1.B 1793 ? 1 +ATOM C CA CYS 1.B 1 241 . 16.027 -12.237 -24.005 1.00 15.78 241 1.B 1794 ? 1 +ATOM C C CYS 1.B 1 241 . 14.730 -13.055 -23.934 1.00 13.98 241 1.B 1795 ? 1 +ATOM O O CYS 1.B 1 241 . 13.614 -12.553 -24.093 1.00 16.53 241 1.B 1796 ? 1 +ATOM C CB CYS 1.B 1 241 . 16.679 -12.465 -25.379 1.00 13.28 241 1.B 1797 ? 1 +ATOM S SG CYS 1.B 1 241 . 18.360 -11.855 -25.557 1.00 15.92 241 1.B 1798 ? 1 +ATOM N N GLY 1.B 1 242 . 14.882 -14.343 -23.651 1.00 16.89 242 1.B 1799 ? 1 +ATOM C CA GLY 1.B 1 242 . 13.743 -15.251 -23.659 1.00 21.93 242 1.B 1800 ? 1 +ATOM C C GLY 1.B 1 242 . 12.828 -15.114 -22.454 1.00 16.40 242 1.B 1801 ? 1 +ATOM O O GLY 1.B 1 242 . 11.807 -15.770 -22.310 1.00 13.03 242 1.B 1802 ? 1 +ATOM N N SER 1.B 1 243 . 13.218 -14.265 -21.505 1.00 17.38 243 1.B 1803 ? 1 +ATOM C CA SER 1.B 1 243 . 12.301 -13.992 -20.404 1.00 14.05 243 1.B 1804 ? 1 +ATOM C C SER 1.B 1 243 . 11.171 -13.098 -20.897 1.00 18.90 243 1.B 1805 ? 1 +ATOM O O SER 1.B 1 243 . 10.039 -13.176 -20.405 1.00 20.09 243 1.B 1806 ? 1 +ATOM C CB SER 1.B 1 243 . 13.079 -13.303 -19.278 1.00 17.15 243 1.B 1807 ? 1 +ATOM O OG SER 1.B 1 243 . 12.455 -13.625 -18.052 1.00 27.66 243 1.B 1808 ? 1 +ATOM N N CYS 1.B 1 244 . 11.439 -12.300 -21.939 1.00 14.95 244 1.B 1809 ? 1 +ATOM C CA CYS 1.B 1 244 . 10.369 -11.465 -22.486 1.00 12.15 244 1.B 1810 ? 1 +ATOM C C CYS 1.B 1 244 . 9.943 -11.917 -23.873 1.00 16.63 244 1.B 1811 ? 1 +ATOM O O CYS 1.B 1 244 . 8.864 -11.532 -24.343 1.00 18.60 244 1.B 1812 ? 1 +ATOM C CB CYS 1.B 1 244 . 10.831 -10.005 -22.597 1.00 11.07 244 1.B 1813 ? 1 +ATOM S SG CYS 1.B 1 244 . 11.232 -9.328 -20.975 1.00 15.74 244 1.B 1814 ? 1 +ATOM N N HIS 1.B 1 245 . 10.849 -12.596 -24.559 1.00 14.39 245 1.B 1815 ? 1 +ATOM C CA HIS 1.B 1 245 . 10.552 -12.888 -25.979 1.00 14.38 245 1.B 1816 ? 1 +ATOM C C HIS 1.B 1 245 . 10.156 -14.345 -26.075 1.00 14.78 245 1.B 1817 ? 1 +ATOM O O HIS 1.B 1 245 . 10.926 -15.215 -25.658 1.00 19.04 245 1.B 1818 ? 1 +ATOM C CB HIS 1.B 1 245 . 11.768 -12.519 -26.832 1.00 11.98 245 1.B 1819 ? 1 +ATOM C CG HIS 1.B 1 245 . 11.906 -11.046 -27.041 1.00 14.69 245 1.B 1820 ? 1 +ATOM N ND1 HIS 1.B 1 245 . 11.177 -10.310 -27.939 1.00 16.51 245 1.B 1821 ? 1 +ATOM C CD2 HIS 1.B 1 245 . 12.746 -10.158 -26.432 1.00 12.79 245 1.B 1822 ? 1 +ATOM C CE1 HIS 1.B 1 245 . 11.530 -9.044 -27.906 1.00 14.87 245 1.B 1823 ? 1 +ATOM N NE2 HIS 1.B 1 245 . 12.490 -8.933 -26.999 1.00 13.66 245 1.B 1824 ? 1 +ATOM N N THR 1.B 1 246 . 8.898 -14.645 -26.409 1.00 13.76 246 1.B 1825 ? 1 +ATOM C CA THR 1.B 1 246 . 8.498 -16.066 -26.341 1.00 16.96 246 1.B 1826 ? 1 +ATOM C C THR 1.B 1 246 . 8.952 -16.830 -27.574 1.00 20.84 246 1.B 1827 ? 1 +ATOM O O THR 1.B 1 246 . 9.270 -16.239 -28.597 1.00 16.72 246 1.B 1828 ? 1 +ATOM C CB THR 1.B 1 246 . 6.964 -16.164 -26.215 1.00 18.22 246 1.B 1829 ? 1 +ATOM O OG1 THR 1.B 1 246 . 6.341 -15.403 -27.244 1.00 19.86 246 1.B 1830 ? 1 +ATOM C CG2 THR 1.B 1 246 . 6.557 -15.490 -24.904 1.00 28.20 246 1.B 1831 ? 1 +ATOM N N LYS 1.B 1 247 . 8.977 -18.161 -27.518 1.00 22.02 247 1.B 1832 ? 1 +ATOM C CA LYS 1.B 1 247 . 9.475 -18.932 -28.643 1.00 25.89 247 1.B 1833 ? 1 +ATOM C C LYS 1.B 1 247 . 8.605 -18.782 -29.887 1.00 22.85 247 1.B 1834 ? 1 +ATOM O O LYS 1.B 1 247 . 9.109 -18.693 -31.011 1.00 24.48 247 1.B 1835 ? 1 +ATOM C CB LYS 1.B 1 247 . 9.622 -20.410 -28.287 1.00 31.83 247 1.B 1836 ? 1 +ATOM C CG LYS 1.B 1 247 . 10.397 -21.168 -29.363 1.00 38.62 247 1.B 1837 ? 1 +ATOM C CD LYS 1.B 1 247 . 10.071 -22.652 -29.321 0.00 38.62 247 1.B 1838 ? 1 +ATOM C CE LYS 1.B 1 247 . 11.084 -23.463 -30.113 0.00 38.62 247 1.B 1839 ? 1 +ATOM N NZ LYS 1.B 1 247 . 10.903 -24.927 -29.911 0.00 38.62 247 1.B 1840 ? 1 +ATOM N N GLU 1.B 1 248 . 7.302 -18.765 -29.649 1.00 22.06 248 1.B 1841 ? 1 +ATOM C CA GLU 1.B 1 248 . 6.341 -18.525 -30.727 1.00 24.19 248 1.B 1842 ? 1 +ATOM C C GLU 1.B 1 248 . 5.736 -17.133 -30.550 1.00 20.36 248 1.B 1843 ? 1 +ATOM O O GLU 1.B 1 248 . 5.774 -16.560 -29.446 1.00 20.27 248 1.B 1844 ? 1 +ATOM C CB GLU 1.B 1 248 . 5.259 -19.599 -30.628 1.00 30.47 248 1.B 1845 ? 1 +ATOM C CG GLU 1.B 1 248 . 5.763 -21.015 -30.855 0.00 30.47 248 1.B 1846 ? 1 +ATOM C CD GLU 1.B 1 248 . 4.650 -22.043 -30.812 0.00 30.47 248 1.B 1847 ? 1 +ATOM O OE1 GLU 1.B 1 248 . 3.478 -21.646 -30.645 0.00 30.47 248 1.B 1848 ? 1 +ATOM O OE2 GLU 1.B 1 248 . 4.947 -23.249 -30.944 0.00 30.47 248 1.B 1849 ? 1 +ATOM N N ILE 1.B 1 249 . 5.235 -16.568 -31.634 1.00 19.87 249 1.B 1850 ? 1 +ATOM C CA ILE 1.B 1 249 . 4.550 -15.275 -31.622 1.00 24.83 249 1.B 1851 ? 1 +ATOM C C ILE 1.B 1 249 . 3.473 -15.285 -30.541 1.00 28.18 249 1.B 1852 ? 1 +ATOM O O ILE 1.B 1 249 . 2.757 -16.280 -30.408 1.00 23.88 249 1.B 1853 ? 1 +ATOM C CB ILE 1.B 1 249 . 3.842 -15.014 -32.970 1.00 28.56 249 1.B 1854 ? 1 +ATOM C CG1 ILE 1.B 1 249 . 4.776 -14.562 -34.089 1.00 34.28 249 1.B 1855 ? 1 +ATOM C CG2 ILE 1.B 1 249 . 2.733 -13.978 -32.796 1.00 32.74 249 1.B 1856 ? 1 +ATOM C CD1 ILE 1.B 1 249 . 4.034 -14.112 -35.340 1.00 34.35 249 1.B 1857 ? 1 +ATOM N N ASP 1.B 1 250 . 3.396 -14.256 -29.712 1.00 28.48 250 1.B 1858 ? 1 +ATOM C CA ASP 1.B 1 250 . 2.297 -14.277 -28.751 1.00 34.05 250 1.B 1859 ? 1 +ATOM C C ASP 1.B 1 250 . 1.251 -13.273 -29.258 1.00 24.82 250 1.B 1860 ? 1 +ATOM O O ASP 1.B 1 250 . 1.514 -12.083 -29.377 1.00 27.68 250 1.B 1861 ? 1 +ATOM C CB ASP 1.B 1 250 . 2.650 -13.972 -27.310 1.00 40.37 250 1.B 1862 ? 1 +ATOM C CG ASP 1.B 1 250 . 1.427 -13.723 -26.433 1.00 44.65 250 1.B 1863 ? 1 +ATOM O OD1 ASP 1.B 1 250 . 0.290 -14.125 -26.777 1.00 43.65 250 1.B 1864 ? 1 +ATOM O OD2 ASP 1.B 1 250 . 1.601 -13.125 -25.350 1.00 49.52 250 1.B 1865 ? 1 +ATOM N N ALA 1.B 1 251 . 0.088 -13.828 -29.512 1.00 24.96 251 1.B 1866 ? 1 +ATOM C CA ALA 1.B 1 251 . -1.041 -13.013 -29.943 1.00 28.80 251 1.B 1867 ? 1 +ATOM C C ALA 1.B 1 251 . -1.369 -11.943 -28.904 1.00 26.58 251 1.B 1868 ? 1 +ATOM O O ALA 1.B 1 251 . -1.909 -10.901 -29.299 1.00 27.81 251 1.B 1869 ? 1 +ATOM C CB ALA 1.B 1 251 . -2.242 -13.873 -30.270 1.00 37.31 251 1.B 1870 ? 1 +ATOM N N ALA 1.B 1 252 . -0.992 -12.118 -27.642 1.00 22.99 252 1.B 1871 ? 1 +ATOM C CA ALA 1.B 1 252 . -1.246 -11.074 -26.641 1.00 26.74 252 1.B 1872 ? 1 +ATOM C C ALA 1.B 1 252 . -0.341 -9.869 -26.808 1.00 28.09 252 1.B 1873 ? 1 +ATOM O O ALA 1.B 1 252 . -0.634 -8.744 -26.391 1.00 23.83 252 1.B 1874 ? 1 +ATOM C CB ALA 1.B 1 252 . -1.103 -11.655 -25.237 1.00 29.04 252 1.B 1875 ? 1 +ATOM N N ASP 1.B 1 253 . 0.809 -10.091 -27.443 1.00 23.43 253 1.B 1876 ? 1 +ATOM C CA ASP 1.B 1 253 . 1.780 -9.049 -27.733 1.00 26.20 253 1.B 1877 ? 1 +ATOM C C ASP 1.B 1 253 . 2.250 -9.198 -29.186 1.00 30.77 253 1.B 1878 ? 1 +ATOM O O ASP 1.B 1 253 . 3.420 -9.529 -29.389 1.00 27.42 253 1.B 1879 ? 1 +ATOM C CB ASP 1.B 1 253 . 2.988 -9.215 -26.788 1.00 26.58 253 1.B 1880 ? 1 +ATOM C CG ASP 1.B 1 253 . 2.656 -8.796 -25.364 1.00 31.08 253 1.B 1881 ? 1 +ATOM O OD1 ASP 1.B 1 253 . 2.197 -7.635 -25.234 1.00 26.96 253 1.B 1882 ? 1 +ATOM O OD2 ASP 1.B 1 253 . 2.850 -9.586 -24.407 1.00 25.41 253 1.B 1883 ? 1 +ATOM N N PRO 1.B 1 254 . 1.368 -9.038 -30.161 1.00 37.79 254 1.B 1884 ? 1 +ATOM C CA PRO 1.B 1 254 . 1.662 -9.323 -31.567 1.00 37.13 254 1.B 1885 ? 1 +ATOM C C PRO 1.B 1 254 . 2.736 -8.473 -32.228 1.00 34.45 254 1.B 1886 ? 1 +ATOM O O PRO 1.B 1 254 . 3.273 -8.849 -33.281 1.00 39.61 254 1.B 1887 ? 1 +ATOM C CB PRO 1.B 1 254 . 0.324 -9.134 -32.291 1.00 39.73 254 1.B 1888 ? 1 +ATOM C CG PRO 1.B 1 254 . -0.718 -8.969 -31.251 1.00 42.49 254 1.B 1889 ? 1 +ATOM C CD PRO 1.B 1 254 . -0.021 -8.582 -29.975 1.00 41.98 254 1.B 1890 ? 1 +ATOM N N GLY 1.B 1 255 . 3.157 -7.357 -31.656 1.00 26.86 255 1.B 1891 ? 1 +ATOM C CA GLY 1.B 1 255 . 4.306 -6.655 -32.210 1.00 30.24 255 1.B 1892 ? 1 +ATOM C C GLY 1.B 1 255 . 5.599 -7.006 -31.497 1.00 29.79 255 1.B 1893 ? 1 +ATOM O O GLY 1.B 1 255 . 6.665 -6.421 -31.742 1.00 29.59 255 1.B 1894 ? 1 +ATOM N N ARG 1.B 1 256 . 5.547 -7.904 -30.509 1.00 25.18 256 1.B 1895 ? 1 +ATOM C CA ARG 1.B 1 256 . 6.822 -8.245 -29.854 1.00 22.83 256 1.B 1896 ? 1 +ATOM C C ARG 1.B 1 256 . 7.440 -9.413 -30.609 1.00 17.93 256 1.B 1897 ? 1 +ATOM O O ARG 1.B 1 256 . 6.747 -10.422 -30.822 1.00 17.81 256 1.B 1898 ? 1 +ATOM C CB ARG 1.B 1 256 . 6.599 -8.607 -28.384 1.00 23.26 256 1.B 1899 ? 1 +ATOM C CG ARG 1.B 1 256 . 7.876 -8.632 -27.565 1.00 21.40 256 1.B 1900 ? 1 +ATOM C CD ARG 1.B 1 256 . 7.616 -9.217 -26.171 1.00 22.62 256 1.B 1901 ? 1 +ATOM N NE ARG 1.B 1 256 . 6.830 -8.263 -25.371 1.00 20.30 256 1.B 1902 ? 1 +ATOM C CZ ARG 1.B 1 256 . 6.693 -8.400 -24.052 1.00 22.82 256 1.B 1903 ? 1 +ATOM N NH1 ARG 1.B 1 256 . 7.247 -9.423 -23.408 1.00 16.12 256 1.B 1904 ? 1 +ATOM N NH2 ARG 1.B 1 256 . 5.988 -7.524 -23.362 1.00 24.82 256 1.B 1905 ? 1 +ATOM N N PRO 1.B 1 257 . 8.661 -9.320 -31.137 1.00 21.78 257 1.B 1906 ? 1 +ATOM C CA PRO 1.B 1 257 . 9.151 -10.466 -31.918 1.00 19.40 257 1.B 1907 ? 1 +ATOM C C PRO 1.B 1 257 . 9.229 -11.722 -31.070 1.00 19.95 257 1.B 1908 ? 1 +ATOM O O PRO 1.B 1 257 . 9.470 -11.653 -29.863 1.00 20.10 257 1.B 1909 ? 1 +ATOM C CB PRO 1.B 1 257 . 10.582 -10.086 -32.289 1.00 23.20 257 1.B 1910 ? 1 +ATOM C CG PRO 1.B 1 257 . 10.861 -8.769 -31.676 1.00 26.06 257 1.B 1911 ? 1 +ATOM C CD PRO 1.B 1 257 . 9.594 -8.192 -31.136 1.00 24.09 257 1.B 1912 ? 1 +ATOM N N ASN 1.B 1 258 . 9.167 -12.872 -31.741 1.00 13.10 258 1.B 1913 ? 1 +ATOM C CA ASN 1.B 1 258 . 9.441 -14.067 -30.968 1.00 17.35 258 1.B 1914 ? 1 +ATOM C C ASN 1.B 1 258 . 10.961 -14.141 -30.801 1.00 17.65 258 1.B 1915 ? 1 +ATOM O O ASN 1.B 1 258 . 11.632 -13.241 -31.324 1.00 18.61 258 1.B 1916 ? 1 +ATOM C CB ASN 1.B 1 258 . 8.872 -15.323 -31.623 1.00 17.52 258 1.B 1917 ? 1 +ATOM C CG ASN 1.B 1 258 . 9.483 -15.699 -32.943 1.00 21.81 258 1.B 1918 ? 1 +ATOM O OD1 ASN 1.B 1 258 . 10.317 -14.988 -33.506 1.00 21.58 258 1.B 1919 ? 1 +ATOM N ND2 ASN 1.B 1 258 . 9.010 -16.824 -33.470 1.00 27.09 258 1.B 1920 ? 1 +ATOM N N LEU 1.B 1 259 . 11.424 -15.130 -30.064 1.00 17.23 259 1.B 1921 ? 1 +ATOM C CA LEU 1.B 1 259 . 12.825 -15.167 -29.645 1.00 13.09 259 1.B 1922 ? 1 +ATOM C C LEU 1.B 1 259 . 13.754 -15.258 -30.843 1.00 15.43 259 1.B 1923 ? 1 +ATOM O O LEU 1.B 1 259 . 14.788 -14.607 -30.881 1.00 13.47 259 1.B 1924 ? 1 +ATOM C CB LEU 1.B 1 259 . 13.084 -16.345 -28.701 1.00 13.88 259 1.B 1925 ? 1 +ATOM C CG LEU 1.B 1 259 . 14.524 -16.318 -28.151 1.00 15.59 259 1.B 1926 ? 1 +ATOM C CD1 LEU 1.B 1 259 . 14.865 -14.898 -27.674 1.00 14.63 259 1.B 1927 ? 1 +ATOM C CD2 LEU 1.B 1 259 . 14.656 -17.330 -27.027 1.00 17.69 259 1.B 1928 ? 1 +ATOM N N MET 1.B 1 260 . 13.345 -16.022 -31.872 1.00 18.06 260 1.B 1929 ? 1 +ATOM C CA MET 1.B 1 260 . 14.284 -16.176 -32.984 1.00 19.35 260 1.B 1930 ? 1 +ATOM C C MET 1.B 1 260 . 14.439 -14.854 -33.709 1.00 18.76 260 1.B 1931 ? 1 +ATOM O O MET 1.B 1 260 . 15.527 -14.468 -34.127 1.00 19.51 260 1.B 1932 ? 1 +ATOM C CB MET 1.B 1 260 . 13.860 -17.292 -33.952 1.00 15.13 260 1.B 1933 ? 1 +ATOM C CG MET 1.B 1 260 . 14.813 -17.361 -35.161 1.00 18.67 260 1.B 1934 ? 1 +ATOM S SD MET 1.B 1 260 . 14.321 -18.673 -36.304 1.00 27.37 260 1.B 1935 ? 1 +ATOM C CE MET 1.B 1 260 . 13.227 -17.796 -37.412 1.00 38.78 260 1.B 1936 ? 1 +ATOM N N ALA 1.B 1 261 . 13.297 -14.188 -33.893 1.00 17.28 261 1.B 1937 ? 1 +ATOM C CA ALA 1.B 1 261 . 13.349 -12.917 -34.595 1.00 13.27 261 1.B 1938 ? 1 +ATOM C C ALA 1.B 1 261 . 14.053 -11.893 -33.704 1.00 14.55 261 1.B 1939 ? 1 +ATOM O O ALA 1.B 1 261 . 14.721 -11.039 -34.287 1.00 19.43 261 1.B 1940 ? 1 +ATOM C CB ALA 1.B 1 261 . 11.955 -12.409 -34.946 1.00 18.90 261 1.B 1941 ? 1 +ATOM N N ALA 1.B 1 262 . 13.945 -12.045 -32.379 1.00 14.34 262 1.B 1942 ? 1 +ATOM C CA ALA 1.B 1 262 . 14.629 -11.096 -31.488 1.00 16.22 262 1.B 1943 ? 1 +ATOM C C ALA 1.B 1 262 . 16.129 -11.143 -31.750 1.00 12.64 262 1.B 1944 ? 1 +ATOM O O ALA 1.B 1 262 . 16.802 -10.133 -31.946 1.00 14.07 262 1.B 1945 ? 1 +ATOM C CB ALA 1.B 1 262 . 14.293 -11.410 -30.032 1.00 10.75 262 1.B 1946 ? 1 +ATOM N N TYR 1.B 1 263 . 16.705 -12.339 -31.691 1.00 14.93 263 1.B 1947 ? 1 +ATOM C CA TYR 1.B 1 263 . 18.121 -12.508 -31.995 1.00 13.92 263 1.B 1948 ? 1 +ATOM C C TYR 1.B 1 263 . 18.436 -12.009 -33.399 1.00 13.46 263 1.B 1949 ? 1 +ATOM O O TYR 1.B 1 263 . 19.369 -11.237 -33.606 1.00 15.34 263 1.B 1950 ? 1 +ATOM C CB TYR 1.B 1 263 . 18.543 -13.960 -31.855 1.00 13.54 263 1.B 1951 ? 1 +ATOM C CG TYR 1.B 1 263 . 18.555 -14.507 -30.445 1.00 13.94 263 1.B 1952 ? 1 +ATOM C CD1 TYR 1.B 1 263 . 19.302 -13.906 -29.439 1.00 15.44 263 1.B 1953 ? 1 +ATOM C CD2 TYR 1.B 1 263 . 17.801 -15.636 -30.155 1.00 14.91 263 1.B 1954 ? 1 +ATOM C CE1 TYR 1.B 1 263 . 19.300 -14.434 -28.154 1.00 17.12 263 1.B 1955 ? 1 +ATOM C CE2 TYR 1.B 1 263 . 17.804 -16.152 -28.871 1.00 19.23 263 1.B 1956 ? 1 +ATOM C CZ TYR 1.B 1 263 . 18.544 -15.551 -27.873 1.00 15.15 263 1.B 1957 ? 1 +ATOM O OH TYR 1.B 1 263 . 18.506 -16.120 -26.613 1.00 16.01 263 1.B 1958 ? 1 +ATOM N N HIS 1.B 1 264 . 17.744 -12.533 -34.411 1.00 13.07 264 1.B 1959 ? 1 +ATOM C CA HIS 1.B 1 264 . 18.080 -12.164 -35.775 1.00 13.66 264 1.B 1960 ? 1 +ATOM C C HIS 1.B 1 264 . 18.003 -10.661 -35.994 1.00 14.13 264 1.B 1961 ? 1 +ATOM O O HIS 1.B 1 264 . 18.907 -10.055 -36.554 1.00 16.44 264 1.B 1962 ? 1 +ATOM C CB HIS 1.B 1 264 . 17.171 -12.905 -36.764 1.00 16.26 264 1.B 1963 ? 1 +ATOM C CG HIS 1.B 1 264 . 17.545 -14.354 -36.935 1.00 16.75 264 1.B 1964 ? 1 +ATOM N ND1 HIS 1.B 1 264 . 16.812 -15.215 -37.726 1.00 18.70 264 1.B 1965 ? 1 +ATOM C CD2 HIS 1.B 1 264 . 18.617 -15.060 -36.528 1.00 15.57 264 1.B 1966 ? 1 +ATOM C CE1 HIS 1.B 1 264 . 17.384 -16.402 -37.719 1.00 16.70 264 1.B 1967 ? 1 +ATOM N NE2 HIS 1.B 1 264 . 18.493 -16.335 -37.004 1.00 16.30 264 1.B 1968 ? 1 +ATOM N N LEU 1.B 1 265 . 16.871 -10.038 -35.610 1.00 13.54 265 1.B 1969 ? 1 +ATOM C CA LEU 1.B 1 265 . 16.724 -8.613 -35.842 1.00 17.00 265 1.B 1970 ? 1 +ATOM C C LEU 1.B 1 265 . 17.826 -7.800 -35.159 1.00 12.87 265 1.B 1971 ? 1 +ATOM O O LEU 1.B 1 265 . 18.246 -6.780 -35.713 1.00 15.94 265 1.B 1972 ? 1 +ATOM C CB LEU 1.B 1 265 . 15.346 -8.121 -35.405 1.00 17.49 265 1.B 1973 ? 1 +ATOM C CG LEU 1.B 1 265 . 14.144 -8.669 -36.201 1.00 19.68 265 1.B 1974 ? 1 +ATOM C CD1 LEU 1.B 1 265 . 12.841 -8.279 -35.524 1.00 17.40 265 1.B 1975 ? 1 +ATOM C CD2 LEU 1.B 1 265 . 14.163 -8.148 -37.628 1.00 22.47 265 1.B 1976 ? 1 +ATOM N N GLU 1.B 1 266 . 18.214 -8.203 -33.957 1.00 15.30 266 1.B 1977 ? 1 +ATOM C CA GLU 1.B 1 266 . 19.235 -7.447 -33.220 1.00 15.64 266 1.B 1978 ? 1 +ATOM C C GLU 1.B 1 266 . 20.619 -7.671 -33.835 1.00 16.73 266 1.B 1979 ? 1 +ATOM O O GLU 1.B 1 266 . 21.311 -6.704 -34.176 1.00 15.71 266 1.B 1980 ? 1 +ATOM C CB GLU 1.B 1 266 . 19.263 -7.886 -31.741 1.00 16.06 266 1.B 1981 ? 1 +ATOM C CG GLU 1.B 1 266 . 19.861 -6.816 -30.843 1.00 22.50 266 1.B 1982 ? 1 +ATOM C CD GLU 1.B 1 266 . 19.740 -7.107 -29.347 1.00 18.02 266 1.B 1983 ? 1 +ATOM O OE1 GLU 1.B 1 266 . 20.592 -7.880 -28.887 1.00 23.82 266 1.B 1984 ? 1 +ATOM O OE2 GLU 1.B 1 266 . 18.778 -6.593 -28.732 1.00 30.73 266 1.B 1985 ? 1 +ATOM N N CYS 1.B 1 267 . 20.998 -8.938 -33.950 1.00 16.88 267 1.B 1986 ? 1 +ATOM C CA CYS 1.B 1 267 . 22.318 -9.267 -34.488 1.00 16.54 267 1.B 1987 ? 1 +ATOM C C CYS 1.B 1 267 . 22.471 -8.716 -35.918 1.00 16.52 267 1.B 1988 ? 1 +ATOM O O CYS 1.B 1 267 . 23.448 -8.005 -36.197 1.00 16.30 267 1.B 1989 ? 1 +ATOM C CB CYS 1.B 1 267 . 22.675 -10.728 -34.418 1.00 15.71 267 1.B 1990 ? 1 +ATOM S SG CYS 1.B 1 267 . 22.299 -11.612 -32.881 1.00 21.21 267 1.B 1991 ? 1 +ATOM N N MET 1.B 1 268 . 21.533 -9.042 -36.798 1.00 18.62 268 1.B 1992 ? 1 +ATOM C CA MET 1.B 1 268 . 21.694 -8.616 -38.198 1.00 19.49 268 1.B 1993 ? 1 +ATOM C C MET 1.B 1 268 . 21.456 -7.124 -38.319 1.00 19.34 268 1.B 1994 ? 1 +ATOM O O MET 1.B 1 268 . 21.963 -6.490 -39.238 1.00 18.28 268 1.B 1995 ? 1 +ATOM C CB MET 1.B 1 268 . 20.698 -9.333 -39.116 1.00 18.52 268 1.B 1996 ? 1 +ATOM C CG MET 1.B 1 268 . 20.724 -10.846 -38.941 1.00 22.73 268 1.B 1997 ? 1 +ATOM S SD MET 1.B 1 268 . 19.447 -11.644 -39.942 1.00 24.04 268 1.B 1998 ? 1 +ATOM C CE MET 1.B 1 268 . 19.802 -13.372 -39.666 1.00 25.64 268 1.B 1999 ? 1 +ATOM N N GLY 1.B 1 269 . 20.643 -6.599 -37.406 1.00 16.03 269 1.B 2000 ? 1 +ATOM C CA GLY 1.B 1 269 . 20.335 -5.175 -37.483 1.00 15.89 269 1.B 2001 ? 1 +ATOM C C GLY 1.B 1 269 . 21.578 -4.344 -37.297 1.00 15.80 269 1.B 2002 ? 1 +ATOM O O GLY 1.B 1 269 . 21.831 -3.381 -38.011 1.00 17.66 269 1.B 2003 ? 1 +ATOM N N CYS 1.B 1 270 . 22.351 -4.672 -36.257 1.00 14.48 270 1.B 2004 ? 1 +ATOM C CA CYS 1.B 1 270 . 23.559 -3.850 -36.131 1.00 17.62 270 1.B 2005 ? 1 +ATOM C C CYS 1.B 1 270 . 24.535 -4.107 -37.301 1.00 17.59 270 1.B 2006 ? 1 +ATOM O O CYS 1.B 1 270 . 25.100 -3.168 -37.853 1.00 16.83 270 1.B 2007 ? 1 +ATOM C CB CYS 1.B 1 270 . 24.262 -4.241 -34.838 1.00 15.52 270 1.B 2008 ? 1 +ATOM S SG CYS 1.B 1 270 . 25.868 -3.399 -34.708 1.00 17.60 270 1.B 2009 ? 1 +ATOM N N HIS 1.B 1 271 . 24.718 -5.366 -37.652 1.00 18.97 271 1.B 2010 ? 1 +ATOM C CA HIS 1.B 1 271 . 25.609 -5.738 -38.754 1.00 23.82 271 1.B 2011 ? 1 +ATOM C C HIS 1.B 1 271 . 25.278 -4.931 -40.004 1.00 26.56 271 1.B 2012 ? 1 +ATOM O O HIS 1.B 1 271 . 26.169 -4.308 -40.605 1.00 24.54 271 1.B 2013 ? 1 +ATOM C CB HIS 1.B 1 271 . 25.534 -7.238 -39.057 1.00 19.91 271 1.B 2014 ? 1 +ATOM C CG HIS 1.B 1 271 . 26.165 -8.111 -38.025 1.00 17.14 271 1.B 2015 ? 1 +ATOM N ND1 HIS 1.B 1 271 . 26.073 -9.486 -38.034 1.00 17.13 271 1.B 2016 ? 1 +ATOM C CD2 HIS 1.B 1 271 . 26.887 -7.788 -36.916 1.00 14.48 271 1.B 2017 ? 1 +ATOM C CE1 HIS 1.B 1 271 . 26.723 -9.976 -36.988 1.00 19.68 271 1.B 2018 ? 1 +ATOM N NE2 HIS 1.B 1 271 . 27.196 -8.960 -36.281 1.00 20.97 271 1.B 2019 ? 1 +ATOM N N LYS 1.B 1 272 . 23.978 -4.864 -40.324 1.00 21.54 272 1.B 2020 ? 1 +ATOM C CA LYS 1.B 1 272 . 23.600 -4.078 -41.492 1.00 19.41 272 1.B 2021 ? 1 +ATOM C C LYS 1.B 1 272 . 23.883 -2.610 -41.247 1.00 20.34 272 1.B 2022 ? 1 +ATOM O O LYS 1.B 1 272 . 24.399 -1.880 -42.090 1.00 23.56 272 1.B 2023 ? 1 +ATOM C CB LYS 1.B 1 272 . 22.118 -4.226 -41.869 1.00 18.73 272 1.B 2024 ? 1 +ATOM C CG LYS 1.B 1 272 . 21.757 -3.188 -42.916 1.00 23.60 272 1.B 2025 ? 1 +ATOM C CD LYS 1.B 1 272 . 20.477 -3.532 -43.661 1.00 28.74 272 1.B 2026 ? 1 +ATOM C CE LYS 1.B 1 272 . 20.137 -2.468 -44.692 0.00 28.74 272 1.B 2027 ? 1 +ATOM N NZ LYS 1.B 1 272 . 18.800 -2.697 -45.306 0.00 28.74 272 1.B 2028 ? 1 +ATOM N N GLY 1.B 1 273 . 23.496 -2.152 -40.054 1.00 18.85 273 1.B 2029 ? 1 +ATOM C CA GLY 1.B 1 273 . 23.719 -0.747 -39.731 1.00 18.64 273 1.B 2030 ? 1 +ATOM C C GLY 1.B 1 273 . 25.155 -0.298 -39.898 1.00 20.49 273 1.B 2031 ? 1 +ATOM O O GLY 1.B 1 273 . 25.400 0.841 -40.311 1.00 22.72 273 1.B 2032 ? 1 +ATOM N N MET 1.B 1 274 . 26.115 -1.148 -39.502 1.00 19.72 274 1.B 2033 ? 1 +ATOM C CA MET 1.B 1 274 . 27.487 -0.644 -39.576 1.00 22.06 274 1.B 2034 ? 1 +ATOM C C MET 1.B 1 274 . 28.275 -1.365 -40.668 1.00 22.62 274 1.B 2035 ? 1 +ATOM O O MET 1.B 1 274 . 29.498 -1.455 -40.624 1.00 30.53 274 1.B 2036 ? 1 +ATOM C CB MET 1.B 1 274 . 28.182 -0.626 -38.225 1.00 21.31 274 1.B 2037 ? 1 +ATOM C CG MET 1.B 1 274 . 28.151 -1.905 -37.418 1.00 23.21 274 1.B 2038 ? 1 +ATOM S SD MET 1.B 1 274 . 28.847 -1.666 -35.770 1.00 22.62 274 1.B 2039 ? 1 +ATOM C CE MET 1.B 1 274 . 30.405 -0.886 -36.159 1.00 22.79 274 1.B 2040 ? 1 +ATOM N N ALA 1.B 1 275 . 27.566 -1.808 -41.701 1.00 23.72 275 1.B 2041 ? 1 +ATOM C CA ALA 1.B 1 275 . 28.206 -2.367 -42.893 1.00 28.75 275 1.B 2042 ? 1 +ATOM C C ALA 1.B 1 275 . 29.204 -3.461 -42.560 1.00 30.49 275 1.B 2043 ? 1 +ATOM O O ALA 1.B 1 275 . 30.363 -3.374 -42.965 1.00 34.00 275 1.B 2044 ? 1 +ATOM C CB ALA 1.B 1 275 . 28.959 -1.248 -43.616 1.00 26.53 275 1.B 2045 ? 1 +ATOM N N VAL 1.B 1 276 . 28.772 -4.465 -41.813 1.00 25.83 276 1.B 2046 ? 1 +ATOM C CA VAL 1.B 1 276 . 29.645 -5.588 -41.479 1.00 23.17 276 1.B 2047 ? 1 +ATOM C C VAL 1.B 1 276 . 29.657 -6.533 -42.678 1.00 23.91 276 1.B 2048 ? 1 +ATOM O O VAL 1.B 1 276 . 28.609 -6.961 -43.148 1.00 23.32 276 1.B 2049 ? 1 +ATOM C CB VAL 1.B 1 276 . 29.158 -6.295 -40.203 1.00 24.44 276 1.B 2050 ? 1 +ATOM C CG1 VAL 1.B 1 276 . 29.829 -7.641 -39.999 1.00 23.91 276 1.B 2051 ? 1 +ATOM C CG2 VAL 1.B 1 276 . 29.412 -5.379 -39.001 1.00 25.77 276 1.B 2052 ? 1 +ATOM N N ALA 1.B 1 277 . 30.838 -6.825 -43.220 1.00 31.30 277 1.B 2053 ? 1 +ATOM C CA ALA 1.B 1 277 . 30.960 -7.632 -44.429 1.00 27.65 277 1.B 2054 ? 1 +ATOM C C ALA 1.B 1 277 . 30.485 -9.064 -44.226 1.00 24.37 277 1.B 2055 ? 1 +ATOM O O ALA 1.B 1 277 . 29.776 -9.650 -45.051 1.00 27.36 277 1.B 2056 ? 1 +ATOM C CB ALA 1.B 1 277 . 32.399 -7.607 -44.929 1.00 28.08 277 1.B 2057 ? 1 +ATOM N N ARG 1.B 1 278 . 30.943 -9.670 -43.136 1.00 20.37 278 1.B 2058 ? 1 +ATOM C CA ARG 1.B 1 278 . 30.561 -11.041 -42.806 1.00 25.58 278 1.B 2059 ? 1 +ATOM C C ARG 1.B 1 278 . 30.393 -11.152 -41.293 1.00 24.99 278 1.B 2060 ? 1 +ATOM O O ARG 1.B 1 278 . 31.169 -10.503 -40.571 1.00 22.45 278 1.B 2061 ? 1 +ATOM C CB ARG 1.B 1 278 . 31.568 -12.069 -43.313 1.00 31.34 278 1.B 2062 ? 1 +ATOM C CG ARG 1.B 1 278 . 31.820 -12.020 -44.820 1.00 32.87 278 1.B 2063 ? 1 +ATOM C CD ARG 1.B 1 278 . 30.692 -12.677 -45.602 1.00 29.92 278 1.B 2064 ? 1 +ATOM N NE ARG 1.B 1 278 . 31.026 -12.772 -47.020 1.00 28.53 278 1.B 2065 ? 1 +ATOM C CZ ARG 1.B 1 278 . 30.299 -13.393 -47.938 1.00 33.13 278 1.B 2066 ? 1 +ATOM N NH1 ARG 1.B 1 278 . 29.170 -14.016 -47.626 1.00 28.68 278 1.B 2067 ? 1 +ATOM N NH2 ARG 1.B 1 278 . 30.692 -13.408 -49.206 1.00 29.53 278 1.B 2068 ? 1 +ATOM N N PRO 1.B 1 279 . 29.379 -11.847 -40.799 1.00 24.16 279 1.B 2069 ? 1 +ATOM C CA PRO 1.B 1 279 . 28.420 -12.605 -41.599 1.00 21.46 279 1.B 2070 ? 1 +ATOM C C PRO 1.B 1 279 . 27.385 -11.762 -42.330 1.00 25.12 279 1.B 2071 ? 1 +ATOM O O PRO 1.B 1 279 . 26.852 -10.774 -41.795 1.00 27.87 279 1.B 2072 ? 1 +ATOM C CB PRO 1.B 1 279 . 27.696 -13.447 -40.545 1.00 22.53 279 1.B 2073 ? 1 +ATOM C CG PRO 1.B 1 279 . 27.852 -12.744 -39.246 1.00 17.94 279 1.B 2074 ? 1 +ATOM C CD PRO 1.B 1 279 . 29.062 -11.878 -39.354 1.00 22.39 279 1.B 2075 ? 1 +ATOM N N ARG 1.B 1 280 . 27.060 -12.136 -43.576 1.00 20.83 280 1.B 2076 ? 1 +ATOM C CA ARG 1.B 1 280 . 25.855 -11.525 -44.162 1.00 22.42 280 1.B 2077 ? 1 +ATOM C C ARG 1.B 1 280 . 24.648 -12.147 -43.446 1.00 22.04 280 1.B 2078 ? 1 +ATOM O O ARG 1.B 1 280 . 24.806 -13.155 -42.745 1.00 19.92 280 1.B 2079 ? 1 +ATOM C CB ARG 1.B 1 280 . 25.724 -11.848 -45.638 1.00 23.19 280 1.B 2080 ? 1 +ATOM C CG ARG 1.B 1 280 . 26.992 -11.650 -46.478 1.00 31.56 280 1.B 2081 ? 1 +ATOM C CD ARG 1.B 1 280 . 26.606 -11.819 -47.946 1.00 31.17 280 1.B 2082 ? 1 +ATOM N NE ARG 1.B 1 280 . 27.705 -12.113 -48.853 1.00 40.59 280 1.B 2083 ? 1 +ATOM C CZ ARG 1.B 1 280 . 27.732 -11.641 -50.107 1.00 39.19 280 1.B 2084 ? 1 +ATOM N NH1 ARG 1.B 1 280 . 26.737 -10.886 -50.547 0.00 39.19 280 1.B 2085 ? 1 +ATOM N NH2 ARG 1.B 1 280 . 28.753 -11.934 -50.897 0.00 39.19 280 1.B 2086 ? 1 +ATOM N N ASP 1.B 1 281 . 23.471 -11.572 -43.651 1.00 23.71 281 1.B 2087 ? 1 +ATOM C CA ASP 1.B 1 281 . 22.305 -12.196 -43.000 1.00 26.48 281 1.B 2088 ? 1 +ATOM C C ASP 1.B 1 281 . 22.017 -13.575 -43.582 1.00 26.12 281 1.B 2089 ? 1 +ATOM O O ASP 1.B 1 281 . 21.319 -14.391 -42.978 1.00 18.51 281 1.B 2090 ? 1 +ATOM C CB ASP 1.B 1 281 . 21.114 -11.257 -43.166 1.00 27.41 281 1.B 2091 ? 1 +ATOM C CG ASP 1.B 1 281 . 21.391 -9.879 -42.593 1.00 31.40 281 1.B 2092 ? 1 +ATOM O OD1 ASP 1.B 1 281 . 22.387 -9.675 -41.866 1.00 25.95 281 1.B 2093 ? 1 +ATOM O OD2 ASP 1.B 1 281 . 20.593 -8.957 -42.865 1.00 36.66 281 1.B 2094 ? 1 +ATOM N N THR 1.B 1 282 . 22.590 -13.895 -44.749 1.00 23.74 282 1.B 2095 ? 1 +ATOM C CA THR 1.B 1 282 . 22.425 -15.212 -45.362 1.00 20.88 282 1.B 2096 ? 1 +ATOM C C THR 1.B 1 282 . 23.542 -16.175 -44.991 1.00 19.60 282 1.B 2097 ? 1 +ATOM O O THR 1.B 1 282 . 23.534 -17.347 -45.391 1.00 21.33 282 1.B 2098 ? 1 +ATOM C CB THR 1.B 1 282 . 22.389 -15.046 -46.903 1.00 25.48 282 1.B 2099 ? 1 +ATOM O OG1 THR 1.B 1 282 . 23.523 -14.257 -47.319 1.00 26.92 282 1.B 2100 ? 1 +ATOM C CG2 THR 1.B 1 282 . 21.199 -14.183 -47.317 1.00 27.20 282 1.B 2101 ? 1 +ATOM N N ASP 1.B 1 283 . 24.515 -15.737 -44.198 1.00 17.23 283 1.B 2102 ? 1 +ATOM C CA ASP 1.B 1 283 . 25.607 -16.589 -43.748 1.00 19.47 283 1.B 2103 ? 1 +ATOM C C ASP 1.B 1 283 . 25.186 -17.233 -42.421 1.00 22.17 283 1.B 2104 ? 1 +ATOM O O ASP 1.B 1 283 . 25.765 -16.990 -41.361 1.00 20.62 283 1.B 2105 ? 1 +ATOM C CB ASP 1.B 1 283 . 26.916 -15.800 -43.572 1.00 22.28 283 1.B 2106 ? 1 +ATOM C CG ASP 1.B 1 283 . 27.516 -15.329 -44.887 1.00 27.82 283 1.B 2107 ? 1 +ATOM O OD1 ASP 1.B 1 283 . 27.279 -15.976 -45.933 1.00 25.79 283 1.B 2108 ? 1 +ATOM O OD2 ASP 1.B 1 283 . 28.178 -14.275 -44.927 1.00 28.24 283 1.B 2109 ? 1 +ATOM N N CYS 1.B 1 284 . 24.114 -18.020 -42.496 1.00 22.51 284 1.B 2110 ? 1 +ATOM C CA CYS 1.B 1 284 . 23.522 -18.687 -41.348 1.00 21.85 284 1.B 2111 ? 1 +ATOM C C CYS 1.B 1 284 . 24.569 -19.438 -40.520 1.00 27.52 284 1.B 2112 ? 1 +ATOM O O CYS 1.B 1 284 . 24.639 -19.242 -39.291 1.00 20.37 284 1.B 2113 ? 1 +ATOM C CB CYS 1.B 1 284 . 22.418 -19.648 -41.786 1.00 20.40 284 1.B 2114 ? 1 +ATOM S SG CYS 1.B 1 284 . 21.400 -19.116 -43.188 1.00 20.97 284 1.B 2115 ? 1 +ATOM N N THR 1.B 1 285 . 25.358 -20.308 -41.174 1.00 18.68 285 1.B 2116 ? 1 +ATOM C CA THR 1.B 1 285 . 26.244 -21.180 -40.418 1.00 16.07 285 1.B 2117 ? 1 +ATOM C C THR 1.B 1 285 . 27.370 -20.410 -39.742 1.00 17.38 285 1.B 2118 ? 1 +ATOM O O THR 1.B 1 285 . 28.044 -20.998 -38.892 1.00 24.12 285 1.B 2119 ? 1 +ATOM C CB THR 1.B 1 285 . 26.892 -22.264 -41.319 1.00 19.20 285 1.B 2120 ? 1 +ATOM O OG1 THR 1.B 1 285 . 27.416 -21.632 -42.485 1.00 18.73 285 1.B 2121 ? 1 +ATOM C CG2 THR 1.B 1 285 . 25.796 -23.228 -41.763 1.00 22.98 285 1.B 2122 ? 1 +ATOM N N THR 1.B 1 286 . 27.566 -19.164 -40.126 1.00 19.94 286 1.B 2123 ? 1 +ATOM C CA THR 1.B 1 286 . 28.635 -18.338 -39.546 1.00 21.73 286 1.B 2124 ? 1 +ATOM C C THR 1.B 1 286 . 28.288 -17.982 -38.108 1.00 25.27 286 1.B 2125 ? 1 +ATOM O O THR 1.B 1 286 . 29.143 -18.010 -37.210 1.00 22.03 286 1.B 2126 ? 1 +ATOM C CB THR 1.B 1 286 . 28.872 -17.105 -40.417 1.00 30.02 286 1.B 2127 ? 1 +ATOM O OG1 THR 1.B 1 286 . 29.429 -17.560 -41.671 1.00 27.84 286 1.B 2128 ? 1 +ATOM C CG2 THR 1.B 1 286 . 29.913 -16.185 -39.787 1.00 38.16 286 1.B 2129 ? 1 +ATOM N N CYS 1.B 1 287 . 26.977 -17.805 -37.873 1.00 21.66 287 1.B 2130 ? 1 +ATOM C CA CYS 1.B 1 287 . 26.561 -17.500 -36.509 1.00 19.83 287 1.B 2131 ? 1 +ATOM C C CYS 1.B 1 287 . 26.197 -18.735 -35.712 1.00 21.75 287 1.B 2132 ? 1 +ATOM O O CYS 1.B 1 287 . 26.248 -18.696 -34.482 1.00 20.56 287 1.B 2133 ? 1 +ATOM C CB CYS 1.B 1 287 . 25.313 -16.603 -36.501 1.00 17.39 287 1.B 2134 ? 1 +ATOM S SG CYS 1.B 1 287 . 25.700 -14.939 -37.085 1.00 21.33 287 1.B 2135 ? 1 +ATOM N N HIS 1.B 1 288 . 25.754 -19.776 -36.416 1.00 20.19 288 1.B 2136 ? 1 +ATOM C CA HIS 1.B 1 288 . 25.421 -21.017 -35.715 1.00 17.28 288 1.B 2137 ? 1 +ATOM C C HIS 1.B 1 288 . 25.631 -22.183 -36.678 1.00 23.10 288 1.B 2138 ? 1 +ATOM O O HIS 1.B 1 288 . 24.989 -22.222 -37.724 1.00 20.52 288 1.B 2139 ? 1 +ATOM C CB HIS 1.B 1 288 . 23.986 -21.053 -35.185 1.00 16.17 288 1.B 2140 ? 1 +ATOM C CG HIS 1.B 1 288 . 22.951 -20.394 -36.044 1.00 18.93 288 1.B 2141 ? 1 +ATOM N ND1 HIS 1.B 1 288 . 22.633 -20.765 -37.330 1.00 19.41 288 1.B 2142 ? 1 +ATOM C CD2 HIS 1.B 1 288 . 22.085 -19.398 -35.748 1.00 16.87 288 1.B 2143 ? 1 +ATOM C CE1 HIS 1.B 1 288 . 21.640 -20.006 -37.798 1.00 20.30 288 1.B 2144 ? 1 +ATOM N NE2 HIS 1.B 1 288 . 21.307 -19.148 -36.851 1.00 19.20 288 1.B 2145 ? 1 +ATOM N N LYS 1.B 1 289 . 26.564 -23.075 -36.351 1.00 24.93 289 1.B 2146 ? 1 +ATOM C CA LYS 1.B 1 289 . 26.832 -24.139 -37.327 1.00 27.52 289 1.B 2147 ? 1 +ATOM C C LYS 1.B 1 289 . 25.655 -25.103 -37.377 1.00 25.73 289 1.B 2148 ? 1 +ATOM O O LYS 1.B 1 289 . 24.937 -25.308 -36.388 1.00 22.47 289 1.B 2149 ? 1 +ATOM C CB LYS 1.B 1 289 . 28.122 -24.864 -36.964 1.00 25.38 289 1.B 2150 ? 1 +ATOM C CG LYS 1.B 1 289 . 29.371 -23.988 -36.978 1.00 27.10 289 1.B 2151 ? 1 +ATOM C CD LYS 1.B 1 289 . 30.597 -24.780 -36.555 0.00 27.10 289 1.B 2152 ? 1 +ATOM C CE LYS 1.B 1 289 . 31.867 -23.961 -36.717 0.00 27.10 289 1.B 2153 ? 1 +ATOM N NZ LYS 1.B 1 289 . 33.076 -24.722 -36.298 0.00 27.10 289 1.B 2154 ? 1 +ATOM N N ALA 1.B 1 290 . 25.476 -25.749 -38.525 1.00 21.68 290 1.B 2155 ? 1 +ATOM C CA ALA 1.B 1 290 . 24.412 -26.751 -38.620 1.00 24.16 290 1.B 2156 ? 1 +ATOM C C ALA 1.B 1 290 . 24.635 -27.832 -37.552 1.00 31.69 290 1.B 2157 ? 1 +ATOM O O ALA 1.B 1 290 . 25.794 -28.141 -37.278 1.00 29.99 290 1.B 2158 ? 1 +ATOM C CB ALA 1.B 1 290 . 24.422 -27.448 -39.976 1.00 32.16 290 1.B 2159 ? 1 +ATOM N N ALA 1.B 1 291 . 23.530 -28.316 -37.005 1.00 34.20 291 1.B 2160 ? 1 +ATOM C CA ALA 1.B 1 291 . 23.542 -29.343 -35.968 1.00 38.87 291 1.B 2161 ? 1 +ATOM C C ALA 1.B 1 291 . 24.008 -30.658 -36.593 1.00 44.00 291 1.B 2162 ? 1 +ATOM O O ALA 1.B 1 291 . 23.612 -30.955 -37.723 1.00 32.76 291 1.B 2163 ? 1 +ATOM C CB ALA 1.B 1 291 . 22.157 -29.526 -35.369 1.00 41.45 291 1.B 2164 ? 1 +ATOM N N ALA 1.B 1 292 . 24.842 -31.405 -35.875 1.00 48.88 292 1.B 2165 ? 1 +ATOM C CA ALA 1.B 1 292 . 25.281 -32.679 -36.459 1.00 55.14 292 1.B 2166 ? 1 +ATOM C C ALA 1.B 1 292 . 24.142 -33.694 -36.376 1.00 57.50 292 1.B 2167 ? 1 +ATOM O O ALA 1.B 1 292 . 23.793 -34.296 -37.398 1.00 73.92 292 1.B 2168 ? 1 +ATOM C CB ALA 1.B 1 292 . 26.552 -33.168 -35.793 1.00 59.10 292 1.B 2169 ? 1 +ATOM O OXT ALA 1.B 1 292 . 23.581 -33.839 -35.266 1.00 54.83 292 1.B 2170 ? 1 +HETATM C CHA HEM 1.T 2 . . 22.314 7.042 -26.901 1.00 15.31 1 1.T 2171 ? 1 +HETATM C CHB HEM 1.T 2 . . 25.366 9.365 -29.861 1.00 12.60 1 1.T 2172 ? 1 +HETATM C CHC HEM 1.T 2 . . 27.654 5.186 -30.668 1.00 15.77 1 1.T 2173 ? 1 +HETATM C CHD HEM 1.T 2 . . 24.703 2.902 -27.621 1.00 12.45 1 1.T 2174 ? 1 +HETATM C C1A HEM 1.T 2 . . 22.936 8.033 -27.642 1.00 15.06 1 1.T 2175 ? 1 +HETATM C C2A HEM 1.T 2 . . 22.545 9.415 -27.698 1.00 16.81 1 1.T 2176 ? 1 +HETATM C C3A HEM 1.T 2 . . 23.400 10.070 -28.495 1.00 17.31 1 1.T 2177 ? 1 +HETATM C C4A HEM 1.T 2 . . 24.390 9.099 -28.924 1.00 14.80 1 1.T 2178 ? 1 +HETATM C CMA HEM 1.T 2 . . 23.302 11.512 -29.045 1.00 15.56 1 1.T 2179 ? 1 +HETATM C CAA HEM 1.T 2 . . 21.335 9.998 -26.910 1.00 15.78 1 1.T 2180 ? 1 +HETATM C CBA HEM 1.T 2 . . 19.996 9.596 -27.561 1.00 18.32 1 1.T 2181 ? 1 +HETATM C CGA HEM 1.T 2 . . 19.758 10.279 -28.890 1.00 20.79 1 1.T 2182 ? 1 +HETATM O O1A HEM 1.T 2 . . 19.732 11.534 -28.937 1.00 21.66 1 1.T 2183 ? 1 +HETATM O O2A HEM 1.T 2 . . 19.605 9.520 -29.883 1.00 20.63 1 1.T 2184 ? 1 +HETATM C C1B HEM 1.T 2 . . 26.243 8.395 -30.319 1.00 15.45 1 1.T 2185 ? 1 +HETATM C C2B HEM 1.T 2 . . 27.357 8.690 -31.209 1.00 16.35 1 1.T 2186 ? 1 +HETATM C C3B HEM 1.T 2 . . 27.913 7.528 -31.534 1.00 16.42 1 1.T 2187 ? 1 +HETATM C C4B HEM 1.T 2 . . 27.267 6.508 -30.737 1.00 17.11 1 1.T 2188 ? 1 +HETATM C CMB HEM 1.T 2 . . 27.563 10.111 -31.801 1.00 17.17 1 1.T 2189 ? 1 +HETATM C CAB HEM 1.T 2 . . 29.150 7.299 -32.442 1.00 18.50 1 1.T 2190 ? 1 +HETATM C CBB HEM 1.T 2 . . 30.267 8.012 -32.171 1.00 18.01 1 1.T 2191 ? 1 +HETATM C C1C HEM 1.T 2 . . 27.074 4.215 -29.885 1.00 16.66 1 1.T 2192 ? 1 +HETATM C C2C HEM 1.T 2 . . 27.519 2.849 -29.827 1.00 16.02 1 1.T 2193 ? 1 +HETATM C C3C HEM 1.T 2 . . 26.637 2.184 -29.070 1.00 12.41 1 1.T 2194 ? 1 +HETATM C C4C HEM 1.T 2 . . 25.661 3.150 -28.594 1.00 13.40 1 1.T 2195 ? 1 +HETATM C CMC HEM 1.T 2 . . 28.683 2.262 -30.680 1.00 12.49 1 1.T 2196 ? 1 +HETATM C CAC HEM 1.T 2 . . 26.639 0.660 -28.803 1.00 11.19 1 1.T 2197 ? 1 +HETATM C CBC HEM 1.T 2 . . 27.731 0.149 -28.149 1.00 12.75 1 1.T 2198 ? 1 +HETATM C C1D HEM 1.T 2 . . 23.734 3.805 -27.227 1.00 13.59 1 1.T 2199 ? 1 +HETATM C C2D HEM 1.T 2 . . 22.715 3.535 -26.220 1.00 13.68 1 1.T 2200 ? 1 +HETATM C C3D HEM 1.T 2 . . 22.097 4.699 -25.992 1.00 14.92 1 1.T 2201 ? 1 +HETATM C C4D HEM 1.T 2 . . 22.761 5.743 -26.735 1.00 14.47 1 1.T 2202 ? 1 +HETATM C CMD HEM 1.T 2 . . 22.255 2.131 -25.771 1.00 16.55 1 1.T 2203 ? 1 +HETATM C CAD HEM 1.T 2 . . 20.902 4.957 -25.041 1.00 16.69 1 1.T 2204 ? 1 +HETATM C CBD HEM 1.T 2 . . 19.546 4.641 -25.669 1.00 18.60 1 1.T 2205 ? 1 +HETATM C CGD HEM 1.T 2 . . 19.195 5.583 -26.792 1.00 21.45 1 1.T 2206 ? 1 +HETATM O O1D HEM 1.T 2 . . 18.705 6.675 -26.425 1.00 18.87 1 1.T 2207 ? 1 +HETATM O O2D HEM 1.T 2 . . 19.544 5.206 -27.945 1.00 20.42 1 1.T 2208 ? 1 +HETATM N NA HEM 1.T 2 . . 24.127 7.869 -28.343 1.00 14.73 1 1.T 2209 ? 1 +HETATM N NB HEM 1.T 2 . . 26.296 7.075 -29.904 1.00 15.10 1 1.T 2210 ? 1 +HETATM N NC HEM 1.T 2 . . 25.899 4.382 -29.144 1.00 12.93 1 1.T 2211 ? 1 +HETATM N ND HEM 1.T 2 . . 23.737 5.155 -27.523 1.00 13.05 1 1.T 2212 ? 1 +HETATM FE FE HEM 1.T 2 . . 25.011 6.122 -28.709 1.00 15.96 1 1.T 2213 ? 1 +HETATM O O HOH 1.AA 3 . . 19.076 6.913 -29.916 1.00 23.73 65 1.AA 2214 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.B 1 ALA 1 1.B 1 ? +1.B 1 ALA 2 1.B 2 ? +1.B 1 LEU 3 1.B 3 ? +1.B 1 GLU 4 1.B 4 ? +1.B 1 PRO 5 1.B 5 ? +1.B 1 THR 6 1.B 6 ? +1.B 1 ASP 7 1.B 7 ? +1.B 1 SER 8 1.B 8 ? +1.B 1 GLY 9 1.B 9 ? +1.B 1 ALA 10 1.B 10 ? +1.B 1 PRO 11 1.B 11 ? +1.B 1 SER 12 1.B 12 ? +1.B 1 ALA 13 1.B 13 ? +1.B 1 ILE 14 1.B 14 ? +1.B 1 VAL 15 1.B 15 ? +1.B 1 MET 16 1.B 16 ? +1.B 1 PHE 17 1.B 17 ? +1.B 1 PRO 18 1.B 18 ? +1.B 1 VAL 19 1.B 19 ? +1.B 1 GLY 20 1.B 20 ? +1.B 1 GLU 21 1.B 21 ? +1.B 1 LYS 22 1.B 22 ? +1.B 1 PRO 23 1.B 23 ? +1.B 1 ASN 24 1.B 24 ? +1.B 1 PRO 25 1.B 25 ? +1.B 1 LYS 26 1.B 26 ? +1.B 1 GLY 27 1.B 27 ? +1.B 1 ALA 28 1.B 28 ? +1.B 1 ALA 29 1.B 29 ? +1.B 1 MET 30 1.B 30 ? +1.B 1 LYS 31 1.B 31 ? +1.B 1 PRO 32 1.B 32 ? +1.B 1 VAL 33 1.B 33 ? +1.B 1 VAL 34 1.B 34 ? +1.B 1 PHE 35 1.B 35 ? +1.B 1 ASN 36 1.B 36 ? +1.B 1 HIS 37 1.B 37 ? +1.B 1 LEU 38 1.B 38 ? +1.B 1 ILE 39 1.B 39 ? +1.B 1 HIS 40 1.B 40 ? +1.B 1 GLU 41 1.B 41 ? +1.B 1 LYS 42 1.B 42 ? +1.B 1 LYS 43 1.B 43 ? +1.B 1 ILE 44 1.B 44 ? +1.B 1 ALA 45 1.B 45 ? +1.B 1 ASP 46 1.B 46 ? +1.B 1 CYS 47 1.B 47 ? +1.B 1 GLU 48 1.B 48 ? +1.B 1 THR 49 1.B 49 ? +1.B 1 CYS 50 1.B 50 ? +1.B 1 HIS 51 1.B 51 ? +1.B 1 HIS 52 1.B 52 ? +1.B 1 THR 53 1.B 53 ? +1.B 1 GLY 54 1.B 54 ? +1.B 1 ASP 55 1.B 55 ? +1.B 1 PRO 56 1.B 56 ? +1.B 1 VAL 57 1.B 57 ? +1.B 1 SER 58 1.B 58 ? +1.B 1 CYS 59 1.B 59 ? +1.B 1 SER 60 1.B 60 ? +1.B 1 THR 61 1.B 61 ? +1.B 1 CYS 62 1.B 62 ? +1.B 1 HIS 63 1.B 63 ? +1.B 1 THR 64 1.B 64 ? +1.B 1 VAL 65 1.B 65 ? +1.B 1 GLU 66 1.B 66 ? +1.B 1 GLY 67 1.B 67 ? +1.B 1 LYS 68 1.B 68 ? +1.B 1 ALA 69 1.B 69 ? +1.B 1 GLU 70 1.B 70 ? +1.B 1 GLY 71 1.B 71 ? +1.B 1 ASP 72 1.B 72 ? +1.B 1 TYR 73 1.B 73 ? +1.B 1 ILE 74 1.B 74 ? +1.B 1 THR 75 1.B 75 ? +1.B 1 LEU 76 1.B 76 ? +1.B 1 ASP 77 1.B 77 ? +1.B 1 ARG 78 1.B 78 ? +1.B 1 ALA 79 1.B 79 ? +1.B 1 MET 80 1.B 80 ? +1.B 1 HIS 81 1.B 81 ? +1.B 1 ALA 82 1.B 82 ? +1.B 1 THR 83 1.B 83 ? +1.B 1 ASP 84 1.B 84 ? +1.B 1 ILE 85 1.B 85 ? +1.B 1 ALA 86 1.B 86 ? +1.B 1 ALA 87 1.B 87 ? +1.B 1 ARG 88 1.B 88 ? +1.B 1 ALA 89 1.B 89 ? +1.B 1 LYS 90 1.B 90 ? +1.B 1 GLY 91 1.B 91 ? +1.B 1 ASN 92 1.B 92 ? +1.B 1 THR 93 1.B 93 ? +1.B 1 PRO 94 1.B 94 ? +1.B 1 THR 95 1.B 95 ? +1.B 1 SER 96 1.B 96 ? +1.B 1 CYS 97 1.B 97 ? +1.B 1 VAL 98 1.B 98 ? +1.B 1 SER 99 1.B 99 ? +1.B 1 CYS 100 1.B 100 ? +1.B 1 HIS 101 1.B 101 ? +1.B 1 GLN 102 1.B 102 ? +1.B 1 SER 103 1.B 103 ? +1.B 1 GLU 104 1.B 104 ? +1.B 1 THR 105 1.B 105 ? +1.B 1 LYS 106 1.B 106 ? +1.B 1 GLU 107 1.B 107 ? +1.B 1 ARG 108 1.B 108 ? +1.B 1 ARG 109 1.B 109 ? +1.B 1 GLU 110 1.B 110 ? +1.B 1 CYS 111 1.B 111 ? +1.B 1 ALA 112 1.B 112 ? +1.B 1 GLY 113 1.B 113 ? +1.B 1 CYS 114 1.B 114 ? +1.B 1 HIS 115 1.B 115 ? +1.B 1 ALA 116 1.B 116 ? +1.B 1 ILE 117 1.B 117 ? +1.B 1 THR 118 1.B 118 ? +1.B 1 THR 119 1.B 119 ? +1.B 1 PRO 120 1.B 120 ? +1.B 1 LYS 121 1.B 121 ? +1.B 1 ASP 122 1.B 122 ? +1.B 1 ASP 123 1.B 123 ? +1.B 1 GLU 124 1.B 124 ? +1.B 1 ALA 125 1.B 125 ? +1.B 1 TRP 126 1.B 126 ? +1.B 1 CYS 127 1.B 127 ? +1.B 1 ALA 128 1.B 128 ? +1.B 1 THR 129 1.B 129 ? +1.B 1 CYS 130 1.B 130 ? +1.B 1 HIS 131 1.B 131 ? +1.B 1 ASP 132 1.B 132 ? +1.B 1 ILE 133 1.B 133 ? +1.B 1 THR 134 1.B 134 ? +1.B 1 PRO 135 1.B 135 ? +1.B 1 SER 136 1.B 136 ? +1.B 1 MET 137 1.B 137 ? +1.B 1 THR 138 1.B 138 ? +1.B 1 PRO 139 1.B 139 ? +1.B 1 SER 140 1.B 140 ? +1.B 1 GLU 141 1.B 141 ? +1.B 1 MET 142 1.B 142 ? +1.B 1 GLN 143 1.B 143 ? +1.B 1 LYS 144 1.B 144 ? +1.B 1 GLY 145 1.B 145 ? +1.B 1 ILE 146 1.B 146 ? +1.B 1 ALA 147 1.B 147 ? +1.B 1 GLY 148 1.B 148 ? +1.B 1 THR 149 1.B 149 ? +1.B 1 LEU 150 1.B 150 ? +1.B 1 LEU 151 1.B 151 ? +1.B 1 PRO 152 1.B 152 ? +1.B 1 GLY 153 1.B 153 ? +1.B 1 ASP 154 1.B 154 ? +1.B 1 ASN 155 1.B 155 ? +1.B 1 GLU 156 1.B 156 ? +1.B 1 ALA 157 1.B 157 ? +1.B 1 LEU 158 1.B 158 ? +1.B 1 ALA 159 1.B 159 ? +1.B 1 ALA 160 1.B 160 ? +1.B 1 GLU 161 1.B 161 ? +1.B 1 THR 162 1.B 162 ? +1.B 1 VAL 163 1.B 163 ? +1.B 1 LEU 164 1.B 164 ? +1.B 1 ALA 165 1.B 165 ? +1.B 1 GLU 166 1.B 166 ? +1.B 1 ALA 167 1.B 167 ? +1.B 1 THR 168 1.B 168 ? +1.B 1 VAL 169 1.B 169 ? +1.B 1 ALA 170 1.B 170 ? +1.B 1 PRO 171 1.B 171 ? +1.B 1 VAL 172 1.B 172 ? +1.B 1 SER 173 1.B 173 ? +1.B 1 PRO 174 1.B 174 ? +1.B 1 MET 175 1.B 175 ? +1.B 1 LEU 176 1.B 176 ? +1.B 1 ALA 177 1.B 177 ? +1.B 1 PRO 178 1.B 178 ? +1.B 1 TYR 179 1.B 179 ? +1.B 1 LYS 180 1.B 180 ? +1.B 1 VAL 181 1.B 181 ? +1.B 1 VAL 182 1.B 182 ? +1.B 1 ILE 183 1.B 183 ? +1.B 1 ASP 184 1.B 184 ? +1.B 1 ALA 185 1.B 185 ? +1.B 1 LEU 186 1.B 186 ? +1.B 1 ALA 187 1.B 187 ? +1.B 1 ASP 188 1.B 188 ? +1.B 1 LYS 189 1.B 189 ? +1.B 1 TYR 190 1.B 190 ? +1.B 1 GLU 191 1.B 191 ? +1.B 1 PRO 192 1.B 192 ? +1.B 1 SER 193 1.B 193 ? +1.B 1 ASP 194 1.B 194 ? +1.B 1 PHE 195 1.B 195 ? +1.B 1 THR 196 1.B 196 ? +1.B 1 HIS 197 1.B 197 ? +1.B 1 ARG 198 1.B 198 ? +1.B 1 ARG 199 1.B 199 ? +1.B 1 HIS 200 1.B 200 ? +1.B 1 LEU 201 1.B 201 ? +1.B 1 THR 202 1.B 202 ? +1.B 1 SER 203 1.B 203 ? +1.B 1 LEU 204 1.B 204 ? +1.B 1 MET 205 1.B 205 ? +1.B 1 GLU 206 1.B 206 ? +1.B 1 SER 207 1.B 207 ? +1.B 1 ILE 208 1.B 208 ? +1.B 1 LYS 209 1.B 209 ? +1.B 1 ASP 210 1.B 210 ? +1.B 1 ASP 211 1.B 211 ? +1.B 1 LYS 212 1.B 212 ? +1.B 1 LEU 213 1.B 213 ? +1.B 1 ALA 214 1.B 214 ? +1.B 1 GLN 215 1.B 215 ? +1.B 1 ALA 216 1.B 216 ? +1.B 1 PHE 217 1.B 217 ? +1.B 1 HIS 218 1.B 218 ? +1.B 1 ASP 219 1.B 219 ? +1.B 1 LYS 220 1.B 220 ? +1.B 1 PRO 221 1.B 221 ? +1.B 1 GLU 222 1.B 222 ? +1.B 1 ILE 223 1.B 223 ? +1.B 1 LEU 224 1.B 224 ? +1.B 1 CYS 225 1.B 225 ? +1.B 1 ALA 226 1.B 226 ? +1.B 1 THR 227 1.B 227 ? +1.B 1 CYS 228 1.B 228 ? +1.B 1 HIS 229 1.B 229 ? +1.B 1 HIS 230 1.B 230 ? +1.B 1 ARG 231 1.B 231 ? +1.B 1 SER 232 1.B 232 ? +1.B 1 PRO 233 1.B 233 ? +1.B 1 LEU 234 1.B 234 ? +1.B 1 SER 235 1.B 235 ? +1.B 1 LEU 236 1.B 236 ? +1.B 1 THR 237 1.B 237 ? +1.B 1 PRO 238 1.B 238 ? +1.B 1 PRO 239 1.B 239 ? +1.B 1 LYS 240 1.B 240 ? +1.B 1 CYS 241 1.B 241 ? +1.B 1 GLY 242 1.B 242 ? +1.B 1 SER 243 1.B 243 ? +1.B 1 CYS 244 1.B 244 ? +1.B 1 HIS 245 1.B 245 ? +1.B 1 THR 246 1.B 246 ? +1.B 1 LYS 247 1.B 247 ? +1.B 1 GLU 248 1.B 248 ? +1.B 1 ILE 249 1.B 249 ? +1.B 1 ASP 250 1.B 250 ? +1.B 1 ALA 251 1.B 251 ? +1.B 1 ALA 252 1.B 252 ? +1.B 1 ASP 253 1.B 253 ? +1.B 1 PRO 254 1.B 254 ? +1.B 1 GLY 255 1.B 255 ? +1.B 1 ARG 256 1.B 256 ? +1.B 1 PRO 257 1.B 257 ? +1.B 1 ASN 258 1.B 258 ? +1.B 1 LEU 259 1.B 259 ? +1.B 1 MET 260 1.B 260 ? +1.B 1 ALA 261 1.B 261 ? +1.B 1 ALA 262 1.B 262 ? +1.B 1 TYR 263 1.B 263 ? +1.B 1 HIS 264 1.B 264 ? +1.B 1 LEU 265 1.B 265 ? +1.B 1 GLU 266 1.B 266 ? +1.B 1 CYS 267 1.B 267 ? +1.B 1 MET 268 1.B 268 ? +1.B 1 GLY 269 1.B 269 ? +1.B 1 CYS 270 1.B 270 ? +1.B 1 HIS 271 1.B 271 ? +1.B 1 LYS 272 1.B 272 ? +1.B 1 GLY 273 1.B 273 ? +1.B 1 MET 274 1.B 274 ? +1.B 1 ALA 275 1.B 275 ? +1.B 1 VAL 276 1.B 276 ? +1.B 1 ALA 277 1.B 277 ? +1.B 1 ARG 278 1.B 278 ? +1.B 1 PRO 279 1.B 279 ? +1.B 1 ARG 280 1.B 280 ? +1.B 1 ASP 281 1.B 281 ? +1.B 1 THR 282 1.B 282 ? +1.B 1 ASP 283 1.B 283 ? +1.B 1 CYS 284 1.B 284 ? +1.B 1 THR 285 1.B 285 ? +1.B 1 THR 286 1.B 286 ? +1.B 1 CYS 287 1.B 287 ? +1.B 1 HIS 288 1.B 288 ? +1.B 1 LYS 289 1.B 289 ? +1.B 1 ALA 290 1.B 290 ? +1.B 1 ALA 291 1.B 291 ? +1.B 1 ALA 292 1.B 292 ? +# diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/ligand_files/1.D.sdf b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/ligand_files/1.D.sdf new file mode 100644 index 000000000..173966c12 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/ligand_files/1.D.sdf @@ -0,0 +1,39 @@ +1.D + RDKit 3D + + 16 17 0 0 1 0 0 0 0 0999 V2000 + 33.3470 7.5510 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4630 6.7800 14.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6310 7.3580 14.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0640 8.8120 15.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3370 9.2700 16.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1000 10.3970 17.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4080 11.0180 17.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0120 10.2850 18.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.0490 10.3590 20.4690 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5110 9.7330 21.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5950 10.6450 20.7660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.4320 11.9640 21.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0050 12.8970 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7480 14.0660 20.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9170 12.3440 19.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3380 10.9370 19.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 7 1 6 + 8 9 1 0 + 8 16 1 0 + 9 10 1 0 + 11 10 1 1 + 11 12 1 0 + 11 16 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 16 15 1 1 +M END +$$$$ diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/receptor.cif b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/receptor.cif new file mode 100644 index 000000000..659eecac1 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/receptor.cif @@ -0,0 +1,2389 @@ +data_1avd__1__1.A_2.A__1.D +loop_ +_entity.id +_entity.type +1 polymer +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ARG 2 n +1 LYS 3 n +1 CYS 4 n +1 SER 5 n +1 LEU 6 n +1 THR 7 n +1 GLY 8 n +1 LYS 9 n +1 TRP 10 n +1 THR 11 n +1 ASN 12 n +1 ASP 13 n +1 LEU 14 n +1 GLY 15 n +1 SER 16 n +1 ASN 17 n +1 MET 18 n +1 THR 19 n +1 ILE 20 n +1 GLY 21 n +1 ALA 22 n +1 VAL 23 n +1 ASN 24 n +1 SER 25 n +1 ARG 26 n +1 GLY 27 n +1 GLU 28 n +1 PHE 29 n +1 THR 30 n +1 GLY 31 n +1 THR 32 n +1 TYR 33 n +1 THR 34 n +1 THR 35 n +1 ALA 36 n +1 VAL 37 n +1 THR 38 n +1 ALA 39 n +1 THR 40 n +1 SER 41 n +1 ASN 42 n +1 GLU 43 n +1 ILE 44 n +1 LYS 45 n +1 GLU 46 n +1 SER 47 n +1 PRO 48 n +1 LEU 49 n +1 HIS 50 n +1 GLY 51 n +1 THR 52 n +1 GLU 53 n +1 ASN 54 n +1 THR 55 n +1 ILE 56 n +1 ASN 57 n +1 LYS 58 n +1 ARG 59 n +1 THR 60 n +1 GLN 61 n +1 PRO 62 n +1 THR 63 n +1 PHE 64 n +1 GLY 65 n +1 PHE 66 n +1 THR 67 n +1 VAL 68 n +1 ASN 69 n +1 TRP 70 n +1 LYS 71 n +1 PHE 72 n +1 SER 73 n +1 GLU 74 n +1 SER 75 n +1 THR 76 n +1 THR 77 n +1 VAL 78 n +1 PHE 79 n +1 THR 80 n +1 GLY 81 n +1 GLN 82 n +1 CYS 83 n +1 PHE 84 n +1 ILE 85 n +1 ASP 86 n +1 ARG 87 n +1 ASN 88 n +1 GLY 89 n +1 LYS 90 n +1 GLU 91 n +1 VAL 92 n +1 LEU 93 n +1 LYS 94 n +1 THR 95 n +1 MET 96 n +1 TRP 97 n +1 LEU 98 n +1 LEU 99 n +1 ARG 100 n +1 SER 101 n +1 SER 102 n +1 VAL 103 n +1 ASN 104 n +1 ASP 105 n +1 ILE 106 n +1 GLY 107 n +1 ASP 108 n +1 ASP 109 n +1 TRP 110 n +1 LYS 111 n +1 ALA 112 n +1 THR 113 n +1 ARG 114 n +1 VAL 115 n +1 GLY 116 n +1 ILE 117 n +1 ASN 118 n +1 ILE 119 n +1 PHE 120 n +1 THR 121 n +1 ARG 122 n +1 LEU 123 n +1 ARG 124 n +1 THR 125 n +1 GLN 126 n +1 LYS 127 n +1 GLU 128 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HIS "L-PEPTIDE LINKING" HISTIDINE +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.A 1 +2.A 1 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N LYS 1.A 1 3 . 31.221 22.957 43.101 1.00 54.39 3 1.A 0 ? 1 +ATOM C CA LYS 1.A 1 3 . 31.828 24.118 42.476 1.00 49.68 3 1.A 1 ? 1 +ATOM C C LYS 1.A 1 3 . 31.979 23.854 41.021 0.00 48.07 3 1.A 2 ? 1 +ATOM O O LYS 1.A 1 3 . 31.496 24.598 40.166 0.00 48.08 3 1.A 3 ? 1 +ATOM C CB LYS 1.A 1 3 . 33.178 24.436 43.069 1.00 49.69 3 1.A 4 ? 1 +ATOM C CG LYS 1.A 1 3 . 33.279 25.867 43.567 1.00 29.38 3 1.A 5 ? 1 +ATOM C CD LYS 1.A 1 3 . 33.230 25.978 45.078 1.00 70.62 3 1.A 6 ? 1 +ATOM C CE LYS 1.A 1 3 . 33.639 27.363 45.543 0.00 27.99 3 1.A 7 ? 1 +ATOM N NZ LYS 1.A 1 3 . 34.000 27.411 46.965 0.00 27.99 3 1.A 8 ? 1 +ATOM N N CYS 1.A 1 4 . 32.675 22.766 40.785 0.00 46.16 4 1.A 9 ? 1 +ATOM C CA CYS 1.A 1 4 . 32.866 22.302 39.463 1.00 44.27 4 1.A 10 ? 1 +ATOM C C CYS 1.A 1 4 . 31.473 22.201 38.870 1.00 44.00 4 1.A 11 ? 1 +ATOM O O CYS 1.A 1 4 . 30.569 21.596 39.467 1.00 35.94 4 1.A 12 ? 1 +ATOM C CB CYS 1.A 1 4 . 33.581 20.929 39.510 1.00 41.30 4 1.A 13 ? 1 +ATOM S SG CYS 1.A 1 4 . 35.036 20.745 38.401 1.00 58.06 4 1.A 14 ? 1 +ATOM N N SER 1.A 1 5 . 31.265 22.893 37.746 1.00 50.19 5 1.A 15 ? 1 +ATOM C CA SER 1.A 1 5 . 29.987 22.853 37.026 1.00 50.05 5 1.A 16 ? 1 +ATOM C C SER 1.A 1 5 . 30.179 22.446 35.569 1.00 42.43 5 1.A 17 ? 1 +ATOM O O SER 1.A 1 5 . 31.008 22.995 34.856 1.00 42.37 5 1.A 18 ? 1 +ATOM C CB SER 1.A 1 5 . 29.151 24.125 37.105 1.00 58.12 5 1.A 19 ? 1 +ATOM O OG SER 1.A 1 5 . 27.853 23.862 36.564 1.00 56.55 5 1.A 20 ? 1 +ATOM N N LEU 1.A 1 6 . 29.366 21.502 35.147 1.00 37.95 6 1.A 21 ? 1 +ATOM C CA LEU 1.A 1 6 . 29.402 20.912 33.822 1.00 48.86 6 1.A 22 ? 1 +ATOM C C LEU 1.A 1 6 . 28.734 21.730 32.714 1.00 50.55 6 1.A 23 ? 1 +ATOM O O LEU 1.A 1 6 . 28.974 21.545 31.496 1.00 42.27 6 1.A 24 ? 1 +ATOM C CB LEU 1.A 1 6 . 28.691 19.544 33.912 1.00 53.17 6 1.A 25 ? 1 +ATOM C CG LEU 1.A 1 6 . 29.591 18.388 34.385 1.00 27.53 6 1.A 26 ? 1 +ATOM C CD1 LEU 1.A 1 6 . 29.111 17.054 33.819 1.00 81.94 6 1.A 27 ? 1 +ATOM C CD2 LEU 1.A 1 6 . 31.062 18.631 34.029 1.00 78.50 6 1.A 28 ? 1 +ATOM N N THR 1.A 1 7 . 27.834 22.587 33.168 1.00 48.49 7 1.A 29 ? 1 +ATOM C CA THR 1.A 1 7 . 27.035 23.414 32.300 1.00 32.73 7 1.A 30 ? 1 +ATOM C C THR 1.A 1 7 . 27.909 24.494 31.734 1.00 37.06 7 1.A 31 ? 1 +ATOM O O THR 1.A 1 7 . 28.662 25.141 32.470 1.00 44.48 7 1.A 32 ? 1 +ATOM C CB THR 1.A 1 7 . 25.905 23.914 33.148 1.00 21.29 7 1.A 33 ? 1 +ATOM O OG1 THR 1.A 1 7 . 24.647 23.989 32.504 1.00 48.03 7 1.A 34 ? 1 +ATOM C CG2 THR 1.A 1 7 . 26.324 25.196 33.837 1.00 65.41 7 1.A 35 ? 1 +ATOM N N GLY 1.A 1 8 . 27.944 24.538 30.403 1.00 38.03 8 1.A 36 ? 1 +ATOM C CA GLY 1.A 1 8 . 28.829 25.450 29.726 1.00 37.34 8 1.A 37 ? 1 +ATOM C C GLY 1.A 1 8 . 29.425 24.830 28.483 1.00 38.87 8 1.A 38 ? 1 +ATOM O O GLY 1.A 1 8 . 28.871 23.877 27.924 1.00 45.08 8 1.A 39 ? 1 +ATOM N N LYS 1.A 1 9 . 30.567 25.413 28.079 1.00 44.90 9 1.A 40 ? 1 +ATOM C CA LYS 1.A 1 9 . 31.290 25.091 26.852 1.00 43.48 9 1.A 41 ? 1 +ATOM C C LYS 1.A 1 9 . 32.719 24.709 27.091 1.00 35.84 9 1.A 42 ? 1 +ATOM O O LYS 1.A 1 9 . 33.565 25.551 27.539 1.00 26.58 9 1.A 43 ? 1 +ATOM C CB LYS 1.A 1 9 . 31.269 26.267 25.862 1.00 51.98 9 1.A 44 ? 1 +ATOM C CG LYS 1.A 1 9 . 29.931 26.531 25.194 0.00 55.84 9 1.A 45 ? 1 +ATOM C CD LYS 1.A 1 9 . 29.939 27.802 24.352 0.00 27.99 9 1.A 46 ? 1 +ATOM C CE LYS 1.A 1 9 . 31.042 27.823 23.303 0.00 27.99 9 1.A 47 ? 1 +ATOM N NZ LYS 1.A 1 9 . 31.479 29.184 22.954 0.00 27.99 9 1.A 48 ? 1 +ATOM N N TRP 1.A 1 10 . 32.998 23.437 26.741 1.00 32.74 10 1.A 49 ? 1 +ATOM C CA TRP 1.A 1 10 . 34.359 22.935 26.940 1.00 35.76 10 1.A 50 ? 1 +ATOM C C TRP 1.A 1 10 . 35.068 22.586 25.634 1.00 26.39 10 1.A 51 ? 1 +ATOM O O TRP 1.A 1 10 . 34.379 22.419 24.607 1.00 27.44 10 1.A 52 ? 1 +ATOM C CB TRP 1.A 1 10 . 34.390 21.725 27.936 1.00 32.24 10 1.A 53 ? 1 +ATOM C CG TRP 1.A 1 10 . 33.419 21.853 29.047 1.00 18.41 10 1.A 54 ? 1 +ATOM C CD1 TRP 1.A 1 10 . 32.075 21.733 28.968 1.00 29.03 10 1.A 55 ? 1 +ATOM C CD2 TRP 1.A 1 10 . 33.706 22.195 30.400 1.00 28.60 10 1.A 56 ? 1 +ATOM N NE1 TRP 1.A 1 10 . 31.500 21.928 30.213 1.00 32.55 10 1.A 57 ? 1 +ATOM C CE2 TRP 1.A 1 10 . 32.483 22.262 31.093 1.00 23.47 10 1.A 58 ? 1 +ATOM C CE3 TRP 1.A 1 10 . 34.890 22.449 31.100 1.00 41.23 10 1.A 59 ? 1 +ATOM C CZ2 TRP 1.A 1 10 . 32.437 22.539 32.451 1.00 35.03 10 1.A 60 ? 1 +ATOM C CZ3 TRP 1.A 1 10 . 34.835 22.795 32.452 1.00 33.19 10 1.A 61 ? 1 +ATOM C CH2 TRP 1.A 1 10 . 33.619 22.825 33.120 1.00 31.23 10 1.A 62 ? 1 +ATOM N N THR 1.A 1 11 . 36.411 22.423 25.750 1.00 21.35 11 1.A 63 ? 1 +ATOM C CA THR 1.A 1 11 . 37.347 21.971 24.719 1.00 32.99 11 1.A 64 ? 1 +ATOM C C THR 1.A 1 11 . 38.326 20.880 25.194 1.00 42.31 11 1.A 65 ? 1 +ATOM O O THR 1.A 1 11 . 38.787 20.896 26.345 1.00 55.37 11 1.A 66 ? 1 +ATOM C CB THR 1.A 1 11 . 38.141 23.157 24.137 1.00 42.06 11 1.A 67 ? 1 +ATOM O OG1 THR 1.A 1 11 . 37.327 23.723 23.143 1.00 63.77 11 1.A 68 ? 1 +ATOM C CG2 THR 1.A 1 11 . 39.463 22.723 23.500 1.00 48.19 11 1.A 69 ? 1 +ATOM N N ASN 1.A 1 12 . 38.706 19.997 24.247 1.00 29.82 12 1.A 70 ? 1 +ATOM C CA ASN 1.A 1 12 . 39.648 18.873 24.392 1.00 20.35 12 1.A 71 ? 1 +ATOM C C ASN 1.A 1 12 . 41.065 19.115 23.959 1.00 23.66 12 1.A 72 ? 1 +ATOM O O ASN 1.A 1 12 . 41.363 19.999 23.132 1.00 28.59 12 1.A 73 ? 1 +ATOM C CB ASN 1.A 1 12 . 39.286 17.800 23.347 1.00 24.45 12 1.A 74 ? 1 +ATOM C CG ASN 1.A 1 12 . 38.324 16.943 24.008 1.00 37.16 12 1.A 75 ? 1 +ATOM O OD1 ASN 1.A 1 12 . 37.894 17.367 25.091 1.00 35.61 12 1.A 76 ? 1 +ATOM N ND2 ASN 1.A 1 12 . 38.107 15.746 23.474 1.00 26.09 12 1.A 77 ? 1 +ATOM N N ASP 1.A 1 13 . 41.907 18.165 24.408 1.00 10.60 13 1.A 78 ? 1 +ATOM C CA ASP 1.A 1 13 . 43.276 18.088 23.985 1.00 12.67 13 1.A 79 ? 1 +ATOM C C ASP 1.A 1 13 . 43.351 17.565 22.499 1.00 29.38 13 1.A 80 ? 1 +ATOM O O ASP 1.A 1 13 . 44.421 17.380 21.876 1.00 34.89 13 1.A 81 ? 1 +ATOM C CB ASP 1.A 1 13 . 44.005 17.136 24.934 1.00 15.79 13 1.A 82 ? 1 +ATOM C CG ASP 1.A 1 13 . 43.311 15.817 25.034 1.00 6.48 13 1.A 83 ? 1 +ATOM O OD1 ASP 1.A 1 13 . 42.120 15.743 25.231 1.00 16.24 13 1.A 84 ? 1 +ATOM O OD2 ASP 1.A 1 13 . 44.121 14.793 24.959 1.00 21.34 13 1.A 85 ? 1 +ATOM N N LEU 1.A 1 14 . 42.195 17.247 21.936 1.00 31.59 14 1.A 86 ? 1 +ATOM C CA LEU 1.A 1 14 . 42.146 16.835 20.551 1.00 42.19 14 1.A 87 ? 1 +ATOM C C LEU 1.A 1 14 . 41.603 18.010 19.720 1.00 36.47 14 1.A 88 ? 1 +ATOM O O LEU 1.A 1 14 . 41.780 18.066 18.513 1.00 37.31 14 1.A 89 ? 1 +ATOM C CB LEU 1.A 1 14 . 41.301 15.576 20.253 1.00 36.87 14 1.A 90 ? 1 +ATOM C CG LEU 1.A 1 14 . 41.754 14.252 20.833 1.00 13.98 14 1.A 91 ? 1 +ATOM C CD1 LEU 1.A 1 14 . 40.755 13.241 20.332 1.00 15.46 14 1.A 92 ? 1 +ATOM C CD2 LEU 1.A 1 14 . 43.144 13.764 20.386 1.00 10.28 14 1.A 93 ? 1 +ATOM N N GLY 1.A 1 15 . 40.869 18.907 20.381 1.00 24.84 15 1.A 94 ? 1 +ATOM C CA GLY 1.A 1 15 . 40.308 20.083 19.738 1.00 5.23 15 1.A 95 ? 1 +ATOM C C GLY 1.A 1 15 . 38.812 20.070 19.666 1.00 15.74 15 1.A 96 ? 1 +ATOM O O GLY 1.A 1 15 . 38.244 20.991 19.132 1.00 33.27 15 1.A 97 ? 1 +ATOM N N SER 1.A 1 16 . 38.183 19.040 20.220 1.00 21.52 16 1.A 98 ? 1 +ATOM C CA SER 1.A 1 16 . 36.722 18.900 20.236 1.00 22.88 16 1.A 99 ? 1 +ATOM C C SER 1.A 1 16 . 36.000 19.960 21.048 1.00 22.99 16 1.A 100 ? 1 +ATOM O O SER 1.A 1 16 . 36.568 20.578 21.932 1.00 43.38 16 1.A 101 ? 1 +ATOM C CB SER 1.A 1 16 . 36.273 17.493 20.604 1.00 42.89 16 1.A 102 ? 1 +ATOM O OG SER 1.A 1 16 . 36.674 16.542 19.609 1.00 23.04 16 1.A 103 ? 1 +ATOM N N ASN 1.A 1 17 . 34.745 20.188 20.715 1.00 27.66 17 1.A 104 ? 1 +ATOM C CA ASN 1.A 1 17 . 33.932 21.241 21.295 1.00 18.71 17 1.A 105 ? 1 +ATOM C C ASN 1.A 1 17 . 32.646 20.630 21.695 1.00 33.05 17 1.A 106 ? 1 +ATOM O O ASN 1.A 1 17 . 31.931 20.035 20.833 1.00 35.62 17 1.A 107 ? 1 +ATOM C CB ASN 1.A 1 17 . 33.598 22.327 20.211 1.00 76.34 17 1.A 108 ? 1 +ATOM C CG ASN 1.A 1 17 . 34.767 23.228 19.933 1.00 63.52 17 1.A 109 ? 1 +ATOM O OD1 ASN 1.A 1 17 . 35.650 23.218 20.783 1.00 24.47 17 1.A 110 ? 1 +ATOM N ND2 ASN 1.A 1 17 . 34.864 23.979 18.812 1.00 79.14 17 1.A 111 ? 1 +ATOM N N MET 1.A 1 18 . 32.417 20.759 23.008 1.00 27.35 18 1.A 112 ? 1 +ATOM C CA MET 1.A 1 18 . 31.192 20.295 23.600 1.00 31.04 18 1.A 113 ? 1 +ATOM C C MET 1.A 1 18 . 30.518 21.397 24.338 1.00 31.05 18 1.A 114 ? 1 +ATOM O O MET 1.A 1 18 . 31.172 22.264 24.944 1.00 31.20 18 1.A 115 ? 1 +ATOM C CB MET 1.A 1 18 . 31.163 18.926 24.298 1.00 30.44 18 1.A 116 ? 1 +ATOM C CG MET 1.A 1 18 . 30.907 18.933 25.781 1.00 37.29 18 1.A 117 ? 1 +ATOM S SD MET 1.A 1 18 . 31.944 17.670 26.541 1.00 49.03 18 1.A 118 ? 1 +ATOM C CE MET 1.A 1 18 . 31.403 17.664 28.287 1.00 54.84 18 1.A 119 ? 1 +ATOM N N THR 1.A 1 19 . 29.215 21.363 24.205 1.00 23.16 19 1.A 120 ? 1 +ATOM C CA THR 1.A 1 19 . 28.365 22.289 24.825 1.00 30.49 19 1.A 121 ? 1 +ATOM C C THR 1.A 1 19 . 27.266 21.527 25.546 1.00 42.89 19 1.A 122 ? 1 +ATOM O O THR 1.A 1 19 . 26.470 20.759 24.929 1.00 28.93 19 1.A 123 ? 1 +ATOM C CB THR 1.A 1 19 . 27.809 23.252 23.769 1.00 34.09 19 1.A 124 ? 1 +ATOM O OG1 THR 1.A 1 19 . 28.724 24.287 23.656 1.00 28.91 19 1.A 125 ? 1 +ATOM C CG2 THR 1.A 1 19 . 26.411 23.813 24.104 1.00 13.58 19 1.A 126 ? 1 +ATOM N N ILE 1.A 1 20 . 27.288 21.739 26.878 1.00 44.25 20 1.A 127 ? 1 +ATOM C CA ILE 1.A 1 20 . 26.322 21.188 27.818 1.00 43.41 20 1.A 128 ? 1 +ATOM C C ILE 1.A 1 20 . 25.409 22.285 28.348 1.00 45.12 20 1.A 129 ? 1 +ATOM O O ILE 1.A 1 20 . 25.847 23.387 28.701 1.00 50.93 20 1.A 130 ? 1 +ATOM C CB ILE 1.A 1 20 . 26.962 20.664 29.104 1.00 39.25 20 1.A 131 ? 1 +ATOM C CG1 ILE 1.A 1 20 . 28.336 20.136 28.905 1.00 25.00 20 1.A 132 ? 1 +ATOM C CG2 ILE 1.A 1 20 . 26.110 19.546 29.666 1.00 12.79 20 1.A 133 ? 1 +ATOM C CD1 ILE 1.A 1 20 . 28.342 18.722 29.421 1.00 7.83 20 1.A 134 ? 1 +ATOM N N GLY 1.A 1 21 . 24.158 21.935 28.504 1.00 34.22 21 1.A 135 ? 1 +ATOM C CA GLY 1.A 1 21 . 23.199 22.808 29.117 1.00 36.86 21 1.A 136 ? 1 +ATOM C C GLY 1.A 1 21 . 23.178 22.597 30.641 1.00 44.89 21 1.A 137 ? 1 +ATOM O O GLY 1.A 1 21 . 24.080 22.072 31.295 1.00 42.18 21 1.A 138 ? 1 +ATOM N N ALA 1.A 1 22 . 22.115 22.994 31.249 1.00 50.56 22 1.A 139 ? 1 +ATOM C CA ALA 1.A 1 22 . 22.078 22.843 32.669 1.00 40.74 22 1.A 140 ? 1 +ATOM C C ALA 1.A 1 22 . 21.658 21.479 33.052 1.00 36.60 22 1.A 141 ? 1 +ATOM O O ALA 1.A 1 22 . 20.894 20.775 32.359 1.00 44.43 22 1.A 142 ? 1 +ATOM C CB ALA 1.A 1 22 . 21.062 23.793 33.265 1.00 50.98 22 1.A 143 ? 1 +ATOM N N VAL 1.A 1 23 . 22.131 21.184 34.218 1.00 30.84 23 1.A 144 ? 1 +ATOM C CA VAL 1.A 1 23 . 21.844 19.962 34.862 1.00 28.12 23 1.A 145 ? 1 +ATOM C C VAL 1.A 1 23 . 20.674 20.213 35.795 1.00 34.73 23 1.A 146 ? 1 +ATOM O O VAL 1.A 1 23 . 20.436 21.319 36.236 1.00 52.91 23 1.A 147 ? 1 +ATOM C CB VAL 1.A 1 23 . 23.144 19.401 35.520 1.00 34.02 23 1.A 148 ? 1 +ATOM C CG1 VAL 1.A 1 23 . 24.216 19.107 34.476 0.00 23.91 23 1.A 149 ? 1 +ATOM C CG2 VAL 1.A 1 23 . 23.782 20.424 36.444 1.00 43.97 23 1.A 150 ? 1 +ATOM N N ASN 1.A 1 24 . 19.960 19.167 36.106 1.00 44.36 24 1.A 151 ? 1 +ATOM C CA ASN 1.A 1 24 . 18.796 19.152 36.949 1.00 36.13 24 1.A 152 ? 1 +ATOM C C ASN 1.A 1 24 . 19.024 19.095 38.410 1.00 58.67 24 1.A 153 ? 1 +ATOM O O ASN 1.A 1 24 . 19.926 19.711 39.000 1.00 71.16 24 1.A 154 ? 1 +ATOM C CB ASN 1.A 1 24 . 18.188 17.793 36.729 1.00 25.34 24 1.A 155 ? 1 +ATOM C CG ASN 1.A 1 24 . 17.454 17.963 35.492 1.00 64.82 24 1.A 156 ? 1 +ATOM O OD1 ASN 1.A 1 24 . 17.076 16.997 34.812 1.00 39.45 24 1.A 157 ? 1 +ATOM N ND2 ASN 1.A 1 24 . 17.447 19.236 35.141 1.00 28.24 24 1.A 158 ? 1 +ATOM N N SER 1.A 1 25 . 18.081 18.289 38.927 1.00 67.50 25 1.A 159 ? 1 +ATOM C CA SER 1.A 1 25 . 17.910 17.831 40.289 1.00 69.55 25 1.A 160 ? 1 +ATOM C C SER 1.A 1 25 . 18.205 16.332 40.301 1.00 68.56 25 1.A 161 ? 1 +ATOM O O SER 1.A 1 25 . 18.700 15.790 41.298 1.00 72.16 25 1.A 162 ? 1 +ATOM C CB SER 1.A 1 25 . 16.498 18.084 40.794 0.00 68.25 25 1.A 163 ? 1 +ATOM O OG SER 1.A 1 25 . 16.014 19.313 40.290 0.00 27.99 25 1.A 164 ? 1 +ATOM N N ARG 1.A 1 26 . 17.923 15.714 39.132 1.00 63.05 26 1.A 165 ? 1 +ATOM C CA ARG 1.A 1 26 . 18.135 14.309 38.840 1.00 55.99 26 1.A 166 ? 1 +ATOM C C ARG 1.A 1 26 . 19.571 14.006 38.348 1.00 45.91 26 1.A 167 ? 1 +ATOM O O ARG 1.A 1 26 . 19.928 12.813 38.147 1.00 32.25 26 1.A 168 ? 1 +ATOM C CB ARG 1.A 1 26 . 17.075 13.799 37.876 1.00 58.10 26 1.A 169 ? 1 +ATOM C CG ARG 1.A 1 26 . 15.653 13.946 38.423 1.00 42.41 26 1.A 170 ? 1 +ATOM C CD ARG 1.A 1 26 . 14.809 12.653 38.416 1.00 29.75 26 1.A 171 ? 1 +ATOM N NE ARG 1.A 1 26 . 15.246 11.614 37.482 0.00 27.82 26 1.A 172 ? 1 +ATOM C CZ ARG 1.A 1 26 . 14.784 10.362 37.517 0.00 27.90 26 1.A 173 ? 1 +ATOM N NH1 ARG 1.A 1 26 . 13.891 9.969 38.422 0.00 28.07 26 1.A 174 ? 1 +ATOM N NH2 ARG 1.A 1 26 . 15.229 9.478 36.627 0.00 28.07 26 1.A 175 ? 1 +ATOM N N GLY 1.A 1 27 . 20.370 15.113 38.190 1.00 35.37 27 1.A 176 ? 1 +ATOM C CA GLY 1.A 1 27 . 21.756 15.093 37.761 1.00 32.63 27 1.A 177 ? 1 +ATOM C C GLY 1.A 1 27 . 21.964 15.155 36.233 1.00 37.05 27 1.A 178 ? 1 +ATOM O O GLY 1.A 1 27 . 23.098 15.335 35.783 1.00 25.59 27 1.A 179 ? 1 +ATOM N N GLU 1.A 1 28 . 20.858 14.972 35.474 1.00 35.23 28 1.A 180 ? 1 +ATOM C CA GLU 1.A 1 28 . 20.772 14.954 34.020 1.00 34.21 28 1.A 181 ? 1 +ATOM C C GLU 1.A 1 28 . 21.077 16.262 33.308 1.00 38.02 28 1.A 182 ? 1 +ATOM O O GLU 1.A 1 28 . 20.659 17.323 33.693 1.00 35.38 28 1.A 183 ? 1 +ATOM C CB GLU 1.A 1 28 . 19.355 14.610 33.596 1.00 18.79 28 1.A 184 ? 1 +ATOM C CG GLU 1.A 1 28 . 18.604 13.738 34.602 1.00 90.00 28 1.A 185 ? 1 +ATOM C CD GLU 1.A 1 28 . 17.162 13.556 34.224 1.00 90.00 28 1.A 186 ? 1 +ATOM O OE1 GLU 1.A 1 28 . 16.830 13.133 33.136 1.00 84.57 28 1.A 187 ? 1 +ATOM O OE2 GLU 1.A 1 28 . 16.311 13.876 35.186 1.00 78.48 28 1.A 188 ? 1 +ATOM N N PHE 1.A 1 29 . 21.732 16.141 32.176 1.00 46.93 29 1.A 189 ? 1 +ATOM C CA PHE 1.A 1 29 . 22.062 17.271 31.342 1.00 40.43 29 1.A 190 ? 1 +ATOM C C PHE 1.A 1 29 . 21.998 16.831 29.892 1.00 45.92 29 1.A 191 ? 1 +ATOM O O PHE 1.A 1 29 . 21.853 15.637 29.598 1.00 42.37 29 1.A 192 ? 1 +ATOM C CB PHE 1.A 1 29 . 23.434 17.882 31.694 0.00 37.38 29 1.A 193 ? 1 +ATOM C CG PHE 1.A 1 29 . 24.598 16.926 31.911 1.00 72.63 29 1.A 194 ? 1 +ATOM C CD1 PHE 1.A 1 29 . 25.377 16.459 30.849 1.00 68.22 29 1.A 195 ? 1 +ATOM C CD2 PHE 1.A 1 29 . 25.007 16.558 33.199 1.00 72.02 29 1.A 196 ? 1 +ATOM C CE1 PHE 1.A 1 29 . 26.482 15.641 31.066 1.00 60.38 29 1.A 197 ? 1 +ATOM C CE2 PHE 1.A 1 29 . 26.110 15.749 33.443 1.00 60.35 29 1.A 198 ? 1 +ATOM C CZ PHE 1.A 1 29 . 26.870 15.295 32.363 1.00 53.98 29 1.A 199 ? 1 +ATOM N N THR 1.A 1 30 . 22.104 17.807 28.996 1.00 53.25 30 1.A 200 ? 1 +ATOM C CA THR 1.A 1 30 . 22.155 17.563 27.568 1.00 32.72 30 1.A 201 ? 1 +ATOM C C THR 1.A 1 30 . 23.153 18.444 26.862 1.00 27.82 30 1.A 202 ? 1 +ATOM O O THR 1.A 1 30 . 23.785 19.338 27.455 1.00 36.27 30 1.A 203 ? 1 +ATOM C CB THR 1.A 1 30 . 20.828 17.421 26.879 1.00 24.88 30 1.A 204 ? 1 +ATOM O OG1 THR 1.A 1 30 . 20.138 18.640 27.001 1.00 78.42 30 1.A 205 ? 1 +ATOM C CG2 THR 1.A 1 30 . 20.058 16.312 27.575 1.00 73.19 30 1.A 206 ? 1 +ATOM N N GLY 1.A 1 31 . 23.406 18.156 25.606 1.00 29.88 31 1.A 207 ? 1 +ATOM C CA GLY 1.A 1 31 . 24.432 18.956 24.967 1.00 24.30 31 1.A 208 ? 1 +ATOM C C GLY 1.A 1 31 . 24.732 18.480 23.579 1.00 26.94 31 1.A 209 ? 1 +ATOM O O GLY 1.A 1 31 . 23.953 17.718 22.995 1.00 20.91 31 1.A 210 ? 1 +ATOM N N THR 1.A 1 32 . 25.829 19.034 23.039 1.00 34.95 32 1.A 211 ? 1 +ATOM C CA THR 1.A 1 32 . 26.255 18.761 21.668 1.00 28.62 32 1.A 212 ? 1 +ATOM C C THR 1.A 1 32 . 27.732 18.725 21.547 1.00 25.90 32 1.A 213 ? 1 +ATOM O O THR 1.A 1 32 . 28.412 19.524 22.173 1.00 28.48 32 1.A 214 ? 1 +ATOM C CB THR 1.A 1 32 . 25.671 19.714 20.627 1.00 20.36 32 1.A 215 ? 1 +ATOM O OG1 THR 1.A 1 32 . 26.410 20.957 20.563 1.00 18.82 32 1.A 216 ? 1 +ATOM C CG2 THR 1.A 1 32 . 24.173 19.874 20.901 1.00 4.00 32 1.A 217 ? 1 +ATOM N N TYR 1.A 1 33 . 28.188 17.767 20.747 1.00 23.41 33 1.A 218 ? 1 +ATOM C CA TYR 1.A 1 33 . 29.593 17.508 20.582 1.00 33.40 33 1.A 219 ? 1 +ATOM C C TYR 1.A 1 33 . 30.017 17.825 19.206 1.00 27.52 33 1.A 220 ? 1 +ATOM O O TYR 1.A 1 33 . 29.236 17.568 18.306 1.00 26.44 33 1.A 221 ? 1 +ATOM C CB TYR 1.A 1 33 . 29.937 16.028 20.866 1.00 40.37 33 1.A 222 ? 1 +ATOM C CG TYR 1.A 1 33 . 31.355 15.789 21.344 1.00 20.90 33 1.A 223 ? 1 +ATOM C CD1 TYR 1.A 1 33 . 31.642 15.815 22.704 1.00 12.90 33 1.A 224 ? 1 +ATOM C CD2 TYR 1.A 1 33 . 32.401 15.536 20.451 1.00 18.25 33 1.A 225 ? 1 +ATOM C CE1 TYR 1.A 1 33 . 32.919 15.514 23.173 1.00 7.61 33 1.A 226 ? 1 +ATOM C CE2 TYR 1.A 1 33 . 33.700 15.295 20.899 1.00 6.81 33 1.A 227 ? 1 +ATOM C CZ TYR 1.A 1 33 . 33.956 15.329 22.271 1.00 12.27 33 1.A 228 ? 1 +ATOM O OH TYR 1.A 1 33 . 35.210 15.145 22.777 1.00 27.87 33 1.A 229 ? 1 +ATOM N N THR 1.A 1 34 . 31.219 18.423 19.088 1.00 18.97 34 1.A 230 ? 1 +ATOM C CA THR 1.A 1 34 . 31.777 18.744 17.808 1.00 37.63 34 1.A 231 ? 1 +ATOM C C THR 1.A 1 34 . 33.123 18.139 17.853 1.00 32.92 34 1.A 232 ? 1 +ATOM O O THR 1.A 1 34 . 33.996 18.732 18.421 1.00 37.81 34 1.A 233 ? 1 +ATOM C CB THR 1.A 1 34 . 31.861 20.261 17.352 1.00 53.98 34 1.A 234 ? 1 +ATOM O OG1 THR 1.A 1 34 . 30.814 21.090 17.857 1.00 30.23 34 1.A 235 ? 1 +ATOM C CG2 THR 1.A 1 34 . 31.822 20.386 15.821 1.00 13.81 34 1.A 236 ? 1 +ATOM N N THR 1.A 1 35 . 33.240 16.922 17.354 1.00 21.21 35 1.A 237 ? 1 +ATOM C CA THR 1.A 1 35 . 34.502 16.275 17.337 1.00 11.82 35 1.A 238 ? 1 +ATOM C C THR 1.A 1 35 . 35.327 16.792 16.160 1.00 19.27 35 1.A 239 ? 1 +ATOM O O THR 1.A 1 35 . 34.828 16.995 15.056 1.00 40.92 35 1.A 240 ? 1 +ATOM C CB THR 1.A 1 35 . 34.347 14.779 17.164 1.00 4.00 35 1.A 241 ? 1 +ATOM O OG1 THR 1.A 1 35 . 35.650 14.258 17.399 1.00 4.00 35 1.A 242 ? 1 +ATOM C CG2 THR 1.A 1 35 . 33.945 14.544 15.697 1.00 12.19 35 1.A 243 ? 1 +ATOM N N ALA 1.A 1 36 . 36.599 16.902 16.399 1.00 14.34 36 1.A 244 ? 1 +ATOM C CA ALA 1.A 1 36 . 37.624 17.390 15.492 1.00 19.45 36 1.A 245 ? 1 +ATOM C C ALA 1.A 1 36 . 38.440 16.302 14.826 1.00 23.12 36 1.A 246 ? 1 +ATOM O O ALA 1.A 1 36 . 39.322 16.601 14.019 1.00 25.51 36 1.A 247 ? 1 +ATOM C CB ALA 1.A 1 36 . 38.637 18.238 16.239 1.00 8.83 36 1.A 248 ? 1 +ATOM N N VAL 1.A 1 37 . 38.206 15.073 15.242 1.00 20.99 37 1.A 249 ? 1 +ATOM C CA VAL 1.A 1 37 . 38.824 13.889 14.672 1.00 8.49 37 1.A 250 ? 1 +ATOM C C VAL 1.A 1 37 . 37.718 12.865 14.644 1.00 19.07 37 1.A 251 ? 1 +ATOM O O VAL 1.A 1 37 . 36.697 13.029 15.329 1.00 17.17 37 1.A 252 ? 1 +ATOM C CB VAL 1.A 1 37 . 40.002 13.366 15.436 1.00 13.56 37 1.A 253 ? 1 +ATOM C CG1 VAL 1.A 1 37 . 41.047 14.437 15.526 1.00 5.02 37 1.A 254 ? 1 +ATOM C CG2 VAL 1.A 1 37 . 39.533 13.060 16.836 1.00 6.38 37 1.A 255 ? 1 +ATOM N N THR 1.A 1 38 . 37.881 11.896 13.753 1.00 29.51 38 1.A 256 ? 1 +ATOM C CA THR 1.A 1 38 . 36.933 10.807 13.532 1.00 26.88 38 1.A 257 ? 1 +ATOM C C THR 1.A 1 38 . 37.731 9.600 13.180 1.00 15.83 38 1.A 258 ? 1 +ATOM O O THR 1.A 1 38 . 38.907 9.686 12.906 1.00 17.89 38 1.A 259 ? 1 +ATOM C CB THR 1.A 1 38 . 35.985 11.088 12.372 1.00 25.62 38 1.A 260 ? 1 +ATOM O OG1 THR 1.A 1 38 . 36.778 11.580 11.317 1.00 54.65 38 1.A 261 ? 1 +ATOM C CG2 THR 1.A 1 38 . 34.982 12.156 12.786 0.00 53.51 38 1.A 262 ? 1 +ATOM N N ALA 1.A 1 39 . 37.111 8.478 13.265 1.00 19.18 39 1.A 263 ? 1 +ATOM C CA ALA 1.A 1 39 . 37.783 7.226 12.991 1.00 19.26 39 1.A 264 ? 1 +ATOM C C ALA 1.A 1 39 . 37.086 6.699 11.793 1.00 28.70 39 1.A 265 ? 1 +ATOM O O ALA 1.A 1 39 . 37.567 5.834 11.124 1.00 43.43 39 1.A 266 ? 1 +ATOM C CB ALA 1.A 1 39 . 37.639 6.267 14.178 1.00 13.23 39 1.A 267 ? 1 +ATOM N N THR 1.A 1 40 . 35.919 7.280 11.581 1.00 26.99 40 1.A 268 ? 1 +ATOM C CA THR 1.A 1 40 . 35.055 7.048 10.473 1.00 14.91 40 1.A 269 ? 1 +ATOM C C THR 1.A 1 40 . 35.435 7.945 9.301 1.00 30.80 40 1.A 270 ? 1 +ATOM O O THR 1.A 1 40 . 35.949 9.055 9.427 1.00 38.59 40 1.A 271 ? 1 +ATOM C CB THR 1.A 1 40 . 33.682 7.445 10.920 1.00 12.21 40 1.A 272 ? 1 +ATOM O OG1 THR 1.A 1 40 . 32.892 6.293 10.809 1.00 51.26 40 1.A 273 ? 1 +ATOM C CG2 THR 1.A 1 40 . 33.154 8.605 10.089 1.00 33.17 40 1.A 274 ? 1 +ATOM N N SER 1.A 1 41 . 35.239 7.476 8.116 1.00 40.52 41 1.A 275 ? 1 +ATOM C CA SER 1.A 1 41 . 35.633 8.338 7.027 1.00 42.51 41 1.A 276 ? 1 +ATOM C C SER 1.A 1 41 . 34.412 9.064 6.590 1.00 43.54 41 1.A 277 ? 1 +ATOM O O SER 1.A 1 41 . 33.921 8.782 5.506 1.00 58.87 41 1.A 278 ? 1 +ATOM C CB SER 1.A 1 41 . 36.123 7.510 5.866 1.00 35.29 41 1.A 279 ? 1 +ATOM O OG SER 1.A 1 41 . 35.189 6.460 5.639 1.00 31.19 41 1.A 280 ? 1 +ATOM N N ASN 1.A 1 42 . 33.854 9.924 7.455 1.00 26.21 42 1.A 281 ? 1 +ATOM C CA ASN 1.A 1 42 . 32.615 10.647 7.090 1.00 18.49 42 1.A 282 ? 1 +ATOM C C ASN 1.A 1 42 . 32.576 12.111 7.476 1.00 26.16 42 1.A 283 ? 1 +ATOM O O ASN 1.A 1 42 . 33.190 12.485 8.434 1.00 43.88 42 1.A 284 ? 1 +ATOM C CB ASN 1.A 1 42 . 31.343 9.906 7.474 1.00 22.74 42 1.A 285 ? 1 +ATOM C CG ASN 1.A 1 42 . 30.246 9.841 6.396 1.00 90.00 42 1.A 286 ? 1 +ATOM O OD1 ASN 1.A 1 42 . 30.078 8.786 5.733 1.00 80.99 42 1.A 287 ? 1 +ATOM N ND2 ASN 1.A 1 42 . 29.396 10.891 6.330 1.00 78.81 42 1.A 288 ? 1 +ATOM N N GLU 1.A 1 43 . 31.930 12.979 6.711 1.00 30.46 43 1.A 289 ? 1 +ATOM C CA GLU 1.A 1 43 . 31.988 14.357 7.120 1.00 32.95 43 1.A 290 ? 1 +ATOM C C GLU 1.A 1 43 . 31.354 14.519 8.476 1.00 35.89 43 1.A 291 ? 1 +ATOM O O GLU 1.A 1 43 . 30.210 14.159 8.731 1.00 45.28 43 1.A 292 ? 1 +ATOM C CB GLU 1.A 1 43 . 31.577 15.406 6.083 1.00 30.59 43 1.A 293 ? 1 +ATOM C CG GLU 1.A 1 43 . 30.161 15.979 6.335 1.00 81.68 43 1.A 294 ? 1 +ATOM C CD GLU 1.A 1 43 . 30.083 17.472 6.200 1.00 82.73 43 1.A 295 ? 1 +ATOM O OE1 GLU 1.A 1 43 . 31.261 18.056 6.274 1.00 63.15 43 1.A 296 ? 1 +ATOM O OE2 GLU 1.A 1 43 . 29.035 18.078 6.069 0.00 57.05 43 1.A 297 ? 1 +ATOM N N ILE 1.A 1 44 . 32.195 14.984 9.360 1.00 30.16 44 1.A 298 ? 1 +ATOM C CA ILE 1.A 1 44 . 31.916 15.196 10.754 1.00 29.20 44 1.A 299 ? 1 +ATOM C C ILE 1.A 1 44 . 30.752 16.097 10.955 1.00 33.24 44 1.A 300 ? 1 +ATOM O O ILE 1.A 1 44 . 30.698 17.158 10.395 1.00 35.14 44 1.A 301 ? 1 +ATOM C CB ILE 1.A 1 44 . 33.115 15.918 11.410 1.00 39.85 44 1.A 302 ? 1 +ATOM C CG1 ILE 1.A 1 44 . 34.314 15.002 11.783 1.00 9.06 44 1.A 303 ? 1 +ATOM C CG2 ILE 1.A 1 44 . 32.642 16.736 12.613 1.00 8.47 44 1.A 304 ? 1 +ATOM C CD1 ILE 1.A 1 44 . 35.701 15.504 11.346 1.00 34.88 44 1.A 305 ? 1 +ATOM N N LYS 1.A 1 45 . 29.859 15.740 11.840 1.00 46.55 45 1.A 306 ? 1 +ATOM C CA LYS 1.A 1 45 . 28.819 16.690 12.125 1.00 42.19 45 1.A 307 ? 1 +ATOM C C LYS 1.A 1 45 . 28.331 16.704 13.587 1.00 38.45 45 1.A 308 ? 1 +ATOM O O LYS 1.A 1 45 . 28.090 15.669 14.196 1.00 44.37 45 1.A 309 ? 1 +ATOM C CB LYS 1.A 1 45 . 27.709 16.631 11.126 1.00 37.89 45 1.A 310 ? 1 +ATOM C CG LYS 1.A 1 45 . 26.823 15.431 11.376 1.00 42.51 45 1.A 311 ? 1 +ATOM C CD LYS 1.A 1 45 . 25.751 15.267 10.326 0.00 90.00 45 1.A 312 ? 1 +ATOM C CE LYS 1.A 1 45 . 24.544 16.139 10.607 0.00 27.99 45 1.A 313 ? 1 +ATOM N NZ LYS 1.A 1 45 . 23.287 15.536 10.147 0.00 27.99 45 1.A 314 ? 1 +ATOM N N GLU 1.A 1 46 . 28.214 17.915 14.119 1.00 36.87 46 1.A 315 ? 1 +ATOM C CA GLU 1.A 1 46 . 27.703 18.202 15.444 1.00 32.94 46 1.A 316 ? 1 +ATOM C C GLU 1.A 1 46 . 26.603 17.268 15.865 1.00 36.48 46 1.A 317 ? 1 +ATOM O O GLU 1.A 1 46 . 25.507 17.293 15.318 1.00 32.91 46 1.A 318 ? 1 +ATOM C CB GLU 1.A 1 46 . 27.132 19.614 15.480 1.00 22.13 46 1.A 319 ? 1 +ATOM C CG GLU 1.A 1 46 . 27.051 20.206 16.896 1.00 71.85 46 1.A 320 ? 1 +ATOM C CD GLU 1.A 1 46 . 25.843 21.083 17.052 1.00 48.06 46 1.A 321 ? 1 +ATOM O OE1 GLU 1.A 1 46 . 24.712 20.676 16.883 1.00 77.95 46 1.A 322 ? 1 +ATOM O OE2 GLU 1.A 1 46 . 26.137 22.340 17.255 1.00 72.84 46 1.A 323 ? 1 +ATOM N N SER 1.A 1 47 . 26.943 16.452 16.875 1.00 48.58 47 1.A 324 ? 1 +ATOM C CA SER 1.A 1 47 . 26.081 15.443 17.501 1.00 32.61 47 1.A 325 ? 1 +ATOM C C SER 1.A 1 47 . 25.717 15.770 18.968 1.00 32.78 47 1.A 326 ? 1 +ATOM O O SER 1.A 1 47 . 26.391 16.494 19.734 1.00 24.10 47 1.A 327 ? 1 +ATOM C CB SER 1.A 1 47 . 26.648 14.032 17.402 1.00 7.77 47 1.A 328 ? 1 +ATOM O OG SER 1.A 1 47 . 27.504 13.887 16.285 1.00 47.59 47 1.A 329 ? 1 +ATOM N N PRO 1.A 1 48 . 24.629 15.169 19.342 1.00 30.59 48 1.A 330 ? 1 +ATOM C CA PRO 1.A 1 48 . 24.019 15.270 20.650 1.00 36.20 48 1.A 331 ? 1 +ATOM C C PRO 1.A 1 48 . 24.595 14.275 21.657 1.00 39.73 48 1.A 332 ? 1 +ATOM O O PRO 1.A 1 48 . 24.809 13.087 21.333 1.00 37.42 48 1.A 333 ? 1 +ATOM C CB PRO 1.A 1 48 . 22.563 14.855 20.406 1.00 37.43 48 1.A 334 ? 1 +ATOM C CG PRO 1.A 1 48 . 22.458 14.302 18.990 1.00 29.77 48 1.A 335 ? 1 +ATOM C CD PRO 1.A 1 48 . 23.844 14.385 18.371 1.00 25.08 48 1.A 336 ? 1 +ATOM N N LEU 1.A 1 49 . 24.784 14.767 22.898 1.00 40.39 49 1.A 337 ? 1 +ATOM C CA LEU 1.A 1 49 . 25.306 13.981 24.011 1.00 26.16 49 1.A 338 ? 1 +ATOM C C LEU 1.A 1 49 . 24.337 14.101 25.119 1.00 27.17 49 1.A 339 ? 1 +ATOM O O LEU 1.A 1 49 . 23.920 15.188 25.401 1.00 42.61 49 1.A 340 ? 1 +ATOM C CB LEU 1.A 1 49 . 26.673 14.514 24.517 1.00 12.40 49 1.A 341 ? 1 +ATOM C CG LEU 1.A 1 49 . 26.565 15.936 25.010 1.00 6.27 49 1.A 342 ? 1 +ATOM C CD1 LEU 1.A 1 49 . 26.295 15.864 26.507 1.00 8.53 49 1.A 343 ? 1 +ATOM C CD2 LEU 1.A 1 49 . 27.872 16.703 24.798 1.00 9.34 49 1.A 344 ? 1 +ATOM N N HIS 1.A 1 50 . 24.039 13.003 25.755 1.00 28.41 50 1.A 345 ? 1 +ATOM C CA HIS 1.A 1 50 . 23.114 12.868 26.891 1.00 16.79 50 1.A 346 ? 1 +ATOM C C HIS 1.A 1 50 . 23.830 12.155 28.049 1.00 27.59 50 1.A 347 ? 1 +ATOM O O HIS 1.A 1 50 . 24.358 11.011 27.956 1.00 21.73 50 1.A 348 ? 1 +ATOM C CB HIS 1.A 1 50 . 21.907 12.058 26.352 1.00 5.50 50 1.A 349 ? 1 +ATOM C CG HIS 1.A 1 50 . 20.640 11.739 27.057 1.00 79.60 50 1.A 350 ? 1 +ATOM N ND1 HIS 1.A 1 50 . 19.596 12.637 27.117 1.00 87.03 50 1.A 351 ? 1 +ATOM C CD2 HIS 1.A 1 50 . 20.183 10.529 27.493 1.00 80.01 50 1.A 352 ? 1 +ATOM C CE1 HIS 1.A 1 50 . 18.582 11.994 27.715 1.00 90.00 50 1.A 353 ? 1 +ATOM N NE2 HIS 1.A 1 50 . 18.903 10.720 27.928 1.00 85.46 50 1.A 354 ? 1 +ATOM N N GLY 1.A 1 51 . 23.841 12.859 29.164 1.00 34.35 51 1.A 355 ? 1 +ATOM C CA GLY 1.A 1 51 . 24.463 12.321 30.331 1.00 34.63 51 1.A 356 ? 1 +ATOM C C GLY 1.A 1 51 . 23.747 12.575 31.659 1.00 36.50 51 1.A 357 ? 1 +ATOM O O GLY 1.A 1 51 . 22.532 12.812 31.836 1.00 32.32 51 1.A 358 ? 1 +ATOM N N THR 1.A 1 52 . 24.578 12.542 32.630 1.00 30.93 52 1.A 359 ? 1 +ATOM C CA THR 1.A 1 52 . 24.099 12.715 33.913 1.00 32.62 52 1.A 360 ? 1 +ATOM C C THR 1.A 1 52 . 25.263 13.000 34.793 1.00 35.64 52 1.A 361 ? 1 +ATOM O O THR 1.A 1 52 . 26.393 12.628 34.496 1.00 33.11 52 1.A 362 ? 1 +ATOM C CB THR 1.A 1 52 . 23.470 11.430 34.340 1.00 33.52 52 1.A 363 ? 1 +ATOM O OG1 THR 1.A 1 52 . 22.574 11.750 35.367 1.00 46.32 52 1.A 364 ? 1 +ATOM C CG2 THR 1.A 1 52 . 24.594 10.601 34.909 1.00 21.66 52 1.A 365 ? 1 +ATOM N N GLU 1.A 1 53 . 24.979 13.751 35.835 1.00 40.24 53 1.A 366 ? 1 +ATOM C CA GLU 1.A 1 53 . 26.016 14.135 36.737 1.00 39.76 53 1.A 367 ? 1 +ATOM C C GLU 1.A 1 53 . 25.669 13.643 38.109 1.00 45.20 53 1.A 368 ? 1 +ATOM O O GLU 1.A 1 53 . 24.475 13.536 38.434 1.00 51.01 53 1.A 369 ? 1 +ATOM C CB GLU 1.A 1 53 . 26.188 15.635 36.706 1.00 22.16 53 1.A 370 ? 1 +ATOM C CG GLU 1.A 1 53 . 27.401 16.085 37.504 1.00 24.10 53 1.A 371 ? 1 +ATOM C CD GLU 1.A 1 53 . 27.177 17.475 38.006 1.00 52.60 53 1.A 372 ? 1 +ATOM O OE1 GLU 1.A 1 53 . 26.523 17.448 39.130 1.00 86.88 53 1.A 373 ? 1 +ATOM O OE2 GLU 1.A 1 53 . 27.461 18.500 37.393 1.00 77.66 53 1.A 374 ? 1 +ATOM N N ASN 1.A 1 54 . 26.697 13.296 38.888 1.00 34.93 54 1.A 375 ? 1 +ATOM C CA ASN 1.A 1 54 . 26.442 12.777 40.215 1.00 29.44 54 1.A 376 ? 1 +ATOM C C ASN 1.A 1 54 . 26.203 13.854 41.268 1.00 45.33 54 1.A 377 ? 1 +ATOM O O ASN 1.A 1 54 . 26.877 14.911 41.323 1.00 39.05 54 1.A 378 ? 1 +ATOM C CB ASN 1.A 1 54 . 27.407 11.704 40.643 1.00 21.41 54 1.A 379 ? 1 +ATOM C CG ASN 1.A 1 54 . 27.088 11.251 42.013 1.00 23.92 54 1.A 380 ? 1 +ATOM O OD1 ASN 1.A 1 54 . 25.920 11.031 42.327 1.00 64.71 54 1.A 381 ? 1 +ATOM N ND2 ASN 1.A 1 54 . 28.101 11.281 42.862 1.00 60.14 54 1.A 382 ? 1 +ATOM N N THR 1.A 1 55 . 25.148 13.584 42.057 1.00 55.86 55 1.A 383 ? 1 +ATOM C CA THR 1.A 1 55 . 24.623 14.491 43.068 1.00 49.79 55 1.A 384 ? 1 +ATOM C C THR 1.A 1 55 . 24.840 13.979 44.458 1.00 47.64 55 1.A 385 ? 1 +ATOM O O THR 1.A 1 55 . 24.716 14.720 45.430 0.00 45.23 55 1.A 386 ? 1 +ATOM C CB THR 1.A 1 55 . 23.124 14.670 42.830 1.00 45.37 55 1.A 387 ? 1 +ATOM O OG1 THR 1.A 1 55 . 22.579 13.503 42.254 1.00 63.41 55 1.A 388 ? 1 +ATOM C CG2 THR 1.A 1 55 . 22.883 15.836 41.883 1.00 69.99 55 1.A 389 ? 1 +ATOM N N ILE 1.A 1 56 . 25.156 12.682 44.523 1.00 51.11 56 1.A 390 ? 1 +ATOM C CA ILE 1.A 1 56 . 25.411 12.002 45.786 1.00 45.94 56 1.A 391 ? 1 +ATOM C C ILE 1.A 1 56 . 26.349 12.818 46.621 1.00 45.68 56 1.A 392 ? 1 +ATOM O O ILE 1.A 1 56 . 27.572 12.709 46.540 0.00 41.19 56 1.A 393 ? 1 +ATOM C CB ILE 1.A 1 56 . 25.812 10.536 45.636 1.00 45.81 56 1.A 394 ? 1 +ATOM C CG1 ILE 1.A 1 56 . 24.573 9.679 45.593 1.00 13.25 56 1.A 395 ? 1 +ATOM C CG2 ILE 1.A 1 56 . 26.726 10.050 46.747 1.00 28.39 56 1.A 396 ? 1 +ATOM C CD1 ILE 1.A 1 56 . 24.009 9.534 44.182 0.00 27.99 56 1.A 397 ? 1 +ATOM N N ASN 1.A 1 57 . 25.713 13.669 47.419 1.00 60.89 57 1.A 398 ? 1 +ATOM C CA ASN 1.A 1 57 . 26.406 14.590 48.294 1.00 79.15 57 1.A 399 ? 1 +ATOM C C ASN 1.A 1 57 . 26.938 15.749 47.500 1.00 80.80 57 1.A 400 ? 1 +ATOM O O ASN 1.A 1 57 . 27.571 15.554 46.467 0.00 78.78 57 1.A 401 ? 1 +ATOM C CB ASN 1.A 1 57 . 27.589 13.942 49.045 1.00 84.60 57 1.A 402 ? 1 +ATOM C CG ASN 1.A 1 57 . 27.255 12.556 49.550 1.00 90.00 57 1.A 403 ? 1 +ATOM O OD1 ASN 1.A 1 57 . 28.110 11.862 50.098 1.00 69.65 57 1.A 404 ? 1 +ATOM N ND2 ASN 1.A 1 57 . 26.008 12.141 49.357 0.00 67.46 57 1.A 405 ? 1 +ATOM N N LYS 1.A 1 58 . 26.681 16.947 47.987 1.00 76.27 58 1.A 406 ? 1 +ATOM C CA LYS 1.A 1 58 . 27.197 18.107 47.330 1.00 71.68 58 1.A 407 ? 1 +ATOM C C LYS 1.A 1 58 . 28.727 18.044 47.288 1.00 73.43 58 1.A 408 ? 1 +ATOM O O LYS 1.A 1 58 . 29.427 18.593 48.140 0.00 70.94 58 1.A 409 ? 1 +ATOM C CB LYS 1.A 1 58 . 26.691 19.391 47.976 1.00 77.28 58 1.A 410 ? 1 +ATOM C CG LYS 1.A 1 58 . 27.588 20.605 47.768 1.00 90.00 58 1.A 411 ? 1 +ATOM C CD LYS 1.A 1 58 . 27.271 21.755 48.709 0.00 90.00 58 1.A 412 ? 1 +ATOM C CE LYS 1.A 1 58 . 27.816 23.085 48.216 0.00 89.43 58 1.A 413 ? 1 +ATOM N NZ LYS 1.A 1 58 . 26.781 23.947 47.630 0.00 27.99 58 1.A 414 ? 1 +ATOM N N ARG 1.A 1 59 . 29.236 17.332 46.276 1.00 75.47 59 1.A 415 ? 1 +ATOM C CA ARG 1.A 1 59 . 30.653 17.207 46.052 1.00 67.45 59 1.A 416 ? 1 +ATOM C C ARG 1.A 1 59 . 31.067 18.341 45.145 1.00 57.92 59 1.A 417 ? 1 +ATOM O O ARG 1.A 1 59 . 30.485 18.556 44.092 1.00 66.65 59 1.A 418 ? 1 +ATOM C CB ARG 1.A 1 59 . 31.050 15.835 45.489 1.00 70.88 59 1.A 419 ? 1 +ATOM C CG ARG 1.A 1 59 . 30.658 14.660 46.388 1.00 56.53 59 1.A 420 ? 1 +ATOM C CD ARG 1.A 1 59 . 31.641 14.374 47.544 1.00 82.96 59 1.A 421 ? 1 +ATOM N NE ARG 1.A 1 59 . 32.493 15.508 47.956 1.00 79.73 59 1.A 422 ? 1 +ATOM C CZ ARG 1.A 1 59 . 33.832 15.486 47.965 1.00 77.21 59 1.A 423 ? 1 +ATOM N NH1 ARG 1.A 1 59 . 34.523 14.416 47.590 0.00 75.57 59 1.A 424 ? 1 +ATOM N NH2 ARG 1.A 1 59 . 34.495 16.573 48.361 0.00 75.57 59 1.A 425 ? 1 +ATOM N N THR 1.A 1 60 . 32.028 19.112 45.573 1.00 51.66 60 1.A 426 ? 1 +ATOM C CA THR 1.A 1 60 . 32.458 20.204 44.751 1.00 54.74 60 1.A 427 ? 1 +ATOM C C THR 1.A 1 60 . 33.185 19.639 43.525 1.00 47.12 60 1.A 428 ? 1 +ATOM O O THR 1.A 1 60 . 33.589 20.370 42.622 0.00 46.06 60 1.A 429 ? 1 +ATOM C CB THR 1.A 1 60 . 33.308 21.149 45.606 1.00 62.81 60 1.A 430 ? 1 +ATOM O OG1 THR 1.A 1 60 . 34.632 21.195 45.111 0.00 45.52 60 1.A 431 ? 1 +ATOM C CG2 THR 1.A 1 60 . 33.305 20.631 47.042 1.00 45.62 60 1.A 432 ? 1 +ATOM N N GLN 1.A 1 61 . 33.327 18.287 43.524 1.00 35.94 61 1.A 433 ? 1 +ATOM C CA GLN 1.A 1 61 . 33.973 17.599 42.442 1.00 24.84 61 1.A 434 ? 1 +ATOM C C GLN 1.A 1 61 . 33.366 16.264 42.107 1.00 26.06 61 1.A 435 ? 1 +ATOM O O GLN 1.A 1 61 . 33.985 15.198 42.303 1.00 23.89 61 1.A 436 ? 1 +ATOM C CB GLN 1.A 1 61 . 35.433 17.391 42.741 1.00 13.87 61 1.A 437 ? 1 +ATOM C CG GLN 1.A 1 61 . 36.143 18.705 42.933 1.00 4.00 61 1.A 438 ? 1 +ATOM C CD GLN 1.A 1 61 . 37.569 18.390 43.291 1.00 4.79 61 1.A 439 ? 1 +ATOM O OE1 GLN 1.A 1 61 . 38.482 19.112 42.905 1.00 52.15 61 1.A 440 ? 1 +ATOM N NE2 GLN 1.A 1 61 . 37.766 17.313 44.043 1.00 46.61 61 1.A 441 ? 1 +ATOM N N PRO 1.A 1 62 . 32.218 16.360 41.476 1.00 22.10 62 1.A 442 ? 1 +ATOM C CA PRO 1.A 1 62 . 31.404 15.227 41.039 1.00 35.43 62 1.A 443 ? 1 +ATOM C C PRO 1.A 1 62 . 31.961 14.388 39.900 1.00 37.88 62 1.A 444 ? 1 +ATOM O O PRO 1.A 1 62 . 32.848 14.773 39.115 1.00 41.16 62 1.A 445 ? 1 +ATOM C CB PRO 1.A 1 62 . 30.136 15.841 40.465 1.00 21.54 62 1.A 446 ? 1 +ATOM C CG PRO 1.A 1 62 . 30.633 17.178 39.967 1.00 16.22 62 1.A 447 ? 1 +ATOM C CD PRO 1.A 1 62 . 31.992 17.501 40.606 1.00 4.00 62 1.A 448 ? 1 +ATOM N N THR 1.A 1 63 . 31.324 13.231 39.833 1.00 32.42 63 1.A 449 ? 1 +ATOM C CA THR 1.A 1 63 . 31.537 12.260 38.810 1.00 28.77 63 1.A 450 ? 1 +ATOM C C THR 1.A 1 63 . 30.452 12.434 37.736 1.00 34.32 63 1.A 451 ? 1 +ATOM O O THR 1.A 1 63 . 29.311 12.812 38.011 1.00 40.98 63 1.A 452 ? 1 +ATOM C CB THR 1.A 1 63 . 31.668 10.821 39.357 1.00 8.44 63 1.A 453 ? 1 +ATOM O OG1 THR 1.A 1 63 . 30.469 10.331 39.864 1.00 62.84 63 1.A 454 ? 1 +ATOM C CG2 THR 1.A 1 63 . 32.716 10.770 40.454 1.00 63.96 63 1.A 455 ? 1 +ATOM N N PHE 1.A 1 64 . 30.846 12.261 36.501 1.00 29.31 64 1.A 456 ? 1 +ATOM C CA PHE 1.A 1 64 . 29.941 12.440 35.419 1.00 19.28 64 1.A 457 ? 1 +ATOM C C PHE 1.A 1 64 . 30.218 11.427 34.315 1.00 20.21 64 1.A 458 ? 1 +ATOM O O PHE 1.A 1 64 . 31.261 10.766 34.230 1.00 14.17 64 1.A 459 ? 1 +ATOM C CB PHE 1.A 1 64 . 30.087 13.880 34.936 1.00 22.94 64 1.A 460 ? 1 +ATOM C CG PHE 1.A 1 64 . 31.377 14.140 34.184 1.00 31.23 64 1.A 461 ? 1 +ATOM C CD1 PHE 1.A 1 64 . 31.529 13.776 32.848 1.00 41.00 64 1.A 462 ? 1 +ATOM C CD2 PHE 1.A 1 64 . 32.465 14.768 34.792 1.00 34.03 64 1.A 463 ? 1 +ATOM C CE1 PHE 1.A 1 64 . 32.728 14.029 32.168 1.00 45.39 64 1.A 464 ? 1 +ATOM C CE2 PHE 1.A 1 64 . 33.673 15.038 34.131 1.00 17.74 64 1.A 465 ? 1 +ATOM C CZ PHE 1.A 1 64 . 33.798 14.680 32.790 1.00 24.98 64 1.A 466 ? 1 +ATOM N N GLY 1.A 1 65 . 29.236 11.310 33.475 1.00 30.75 65 1.A 467 ? 1 +ATOM C CA GLY 1.A 1 65 . 29.243 10.419 32.329 1.00 36.64 65 1.A 468 ? 1 +ATOM C C GLY 1.A 1 65 . 28.212 10.890 31.311 1.00 29.35 65 1.A 469 ? 1 +ATOM O O GLY 1.A 1 65 . 27.229 11.529 31.615 1.00 36.03 65 1.A 470 ? 1 +ATOM N N PHE 1.A 1 66 . 28.450 10.650 30.084 1.00 32.04 66 1.A 471 ? 1 +ATOM C CA PHE 1.A 1 66 . 27.488 11.082 29.110 1.00 34.24 66 1.A 472 ? 1 +ATOM C C PHE 1.A 1 66 . 27.784 10.258 27.920 1.00 27.94 66 1.A 473 ? 1 +ATOM O O PHE 1.A 1 66 . 28.909 9.694 27.882 1.00 13.31 66 1.A 474 ? 1 +ATOM C CB PHE 1.A 1 66 . 27.541 12.585 28.786 1.00 24.94 66 1.A 475 ? 1 +ATOM C CG PHE 1.A 1 66 . 28.925 13.066 28.334 1.00 5.10 66 1.A 476 ? 1 +ATOM C CD1 PHE 1.A 1 66 . 29.345 12.988 27.011 1.00 15.21 66 1.A 477 ? 1 +ATOM C CD2 PHE 1.A 1 66 . 29.786 13.718 29.213 1.00 8.17 66 1.A 478 ? 1 +ATOM C CE1 PHE 1.A 1 66 . 30.588 13.488 26.617 1.00 20.45 66 1.A 479 ? 1 +ATOM C CE2 PHE 1.A 1 66 . 31.056 14.189 28.868 1.00 4.14 66 1.A 480 ? 1 +ATOM C CZ PHE 1.A 1 66 . 31.461 14.064 27.545 1.00 17.62 66 1.A 481 ? 1 +ATOM N N THR 1.A 1 67 . 26.773 10.185 27.043 1.00 16.59 67 1.A 482 ? 1 +ATOM C CA THR 1.A 1 67 . 26.854 9.446 25.810 1.00 12.23 67 1.A 483 ? 1 +ATOM C C THR 1.A 1 67 . 26.803 10.320 24.580 1.00 16.16 67 1.A 484 ? 1 +ATOM O O THR 1.A 1 67 . 25.983 11.228 24.461 1.00 21.77 67 1.A 485 ? 1 +ATOM C CB THR 1.A 1 67 . 25.645 8.571 25.625 1.00 19.28 67 1.A 486 ? 1 +ATOM O OG1 THR 1.A 1 67 . 25.401 7.764 26.747 1.00 20.86 67 1.A 487 ? 1 +ATOM C CG2 THR 1.A 1 67 . 25.899 7.766 24.380 1.00 8.38 67 1.A 488 ? 1 +ATOM N N VAL 1.A 1 68 . 27.579 9.963 23.579 1.00 20.80 68 1.A 489 ? 1 +ATOM C CA VAL 1.A 1 68 . 27.467 10.726 22.367 1.00 22.11 68 1.A 490 ? 1 +ATOM C C VAL 1.A 1 68 . 26.879 9.896 21.245 1.00 24.84 68 1.A 491 ? 1 +ATOM O O VAL 1.A 1 68 . 27.491 8.875 20.947 1.00 19.47 68 1.A 492 ? 1 +ATOM C CB VAL 1.A 1 68 . 28.767 11.369 21.943 1.00 13.91 68 1.A 493 ? 1 +ATOM C CG1 VAL 1.A 1 68 . 28.511 12.146 20.668 1.00 24.84 68 1.A 494 ? 1 +ATOM C CG2 VAL 1.A 1 68 . 29.165 12.363 23.017 1.00 25.18 68 1.A 495 ? 1 +ATOM N N ASN 1.A 1 69 . 25.676 10.309 20.698 1.00 29.35 69 1.A 496 ? 1 +ATOM C CA ASN 1.A 1 69 . 25.013 9.670 19.514 1.00 35.08 69 1.A 497 ? 1 +ATOM C C ASN 1.A 1 69 . 25.535 10.421 18.304 1.00 33.65 69 1.A 498 ? 1 +ATOM O O ASN 1.A 1 69 . 25.065 11.538 18.002 1.00 21.61 69 1.A 499 ? 1 +ATOM C CB ASN 1.A 1 69 . 23.442 9.646 19.430 1.00 26.80 69 1.A 500 ? 1 +ATOM C CG ASN 1.A 1 69 . 22.849 8.732 18.324 1.00 73.18 69 1.A 501 ? 1 +ATOM O OD1 ASN 1.A 1 69 . 21.690 8.301 18.390 1.00 47.88 69 1.A 502 ? 1 +ATOM N ND2 ASN 1.A 1 69 . 23.608 8.466 17.256 1.00 56.75 69 1.A 503 ? 1 +ATOM N N TRP 1.A 1 70 . 26.540 9.803 17.671 1.00 28.35 70 1.A 504 ? 1 +ATOM C CA TRP 1.A 1 70 . 27.231 10.375 16.569 1.00 22.85 70 1.A 505 ? 1 +ATOM C C TRP 1.A 1 70 . 26.245 10.521 15.441 1.00 42.04 70 1.A 506 ? 1 +ATOM O O TRP 1.A 1 70 . 25.442 9.607 15.224 1.00 45.33 70 1.A 507 ? 1 +ATOM C CB TRP 1.A 1 70 . 28.374 9.443 16.229 1.00 13.48 70 1.A 508 ? 1 +ATOM C CG TRP 1.A 1 70 . 29.496 9.490 17.198 1.00 31.47 70 1.A 509 ? 1 +ATOM C CD1 TRP 1.A 1 70 . 30.065 8.393 17.688 1.00 31.96 70 1.A 510 ? 1 +ATOM C CD2 TRP 1.A 1 70 . 30.197 10.641 17.798 1.00 33.63 70 1.A 511 ? 1 +ATOM N NE1 TRP 1.A 1 70 . 31.033 8.753 18.585 1.00 39.86 70 1.A 512 ? 1 +ATOM C CE2 TRP 1.A 1 70 . 31.198 10.115 18.615 1.00 26.68 70 1.A 513 ? 1 +ATOM C CE3 TRP 1.A 1 70 . 30.128 12.041 17.686 1.00 33.30 70 1.A 514 ? 1 +ATOM C CZ2 TRP 1.A 1 70 . 32.115 10.918 19.315 1.00 24.55 70 1.A 515 ? 1 +ATOM C CZ3 TRP 1.A 1 70 . 31.068 12.831 18.339 1.00 29.78 70 1.A 516 ? 1 +ATOM C CH2 TRP 1.A 1 70 . 32.022 12.285 19.186 1.00 30.49 70 1.A 517 ? 1 +ATOM N N LYS 1.A 1 71 . 26.250 11.697 14.783 1.00 39.39 71 1.A 518 ? 1 +ATOM C CA LYS 1.A 1 71 . 25.293 11.928 13.732 1.00 32.80 71 1.A 519 ? 1 +ATOM C C LYS 1.A 1 71 . 25.791 11.487 12.393 1.00 27.40 71 1.A 520 ? 1 +ATOM O O LYS 1.A 1 71 . 25.068 11.148 11.485 1.00 30.93 71 1.A 521 ? 1 +ATOM C CB LYS 1.A 1 71 . 24.665 13.306 13.741 1.00 39.94 71 1.A 522 ? 1 +ATOM C CG LYS 1.A 1 71 . 23.239 13.156 14.200 1.00 39.42 71 1.A 523 ? 1 +ATOM C CD LYS 1.A 1 71 . 22.973 11.667 14.427 1.00 32.94 71 1.A 524 ? 1 +ATOM C CE LYS 1.A 1 71 . 21.636 11.401 15.086 1.00 52.97 71 1.A 525 ? 1 +ATOM N NZ LYS 1.A 1 71 . 21.057 12.611 15.710 1.00 75.68 71 1.A 526 ? 1 +ATOM N N PHE 1.A 1 72 . 27.054 11.386 12.319 1.00 24.61 72 1.A 527 ? 1 +ATOM C CA PHE 1.A 1 72 . 27.645 10.972 11.112 1.00 18.18 72 1.A 528 ? 1 +ATOM C C PHE 1.A 1 72 . 28.173 9.540 11.129 1.00 20.99 72 1.A 529 ? 1 +ATOM O O PHE 1.A 1 72 . 28.716 9.120 10.136 1.00 33.33 72 1.A 530 ? 1 +ATOM C CB PHE 1.A 1 72 . 28.711 12.018 10.703 1.00 30.18 72 1.A 531 ? 1 +ATOM C CG PHE 1.A 1 72 . 29.762 12.141 11.753 1.00 19.27 72 1.A 532 ? 1 +ATOM C CD1 PHE 1.A 1 72 . 29.486 12.831 12.934 1.00 16.39 72 1.A 533 ? 1 +ATOM C CD2 PHE 1.A 1 72 . 30.975 11.480 11.590 1.00 20.27 72 1.A 534 ? 1 +ATOM C CE1 PHE 1.A 1 72 . 30.427 12.837 13.956 1.00 14.15 72 1.A 535 ? 1 +ATOM C CE2 PHE 1.A 1 72 . 31.961 11.550 12.573 1.00 21.80 72 1.A 536 ? 1 +ATOM C CZ PHE 1.A 1 72 . 31.655 12.193 13.770 1.00 13.69 72 1.A 537 ? 1 +ATOM N N SER 1.A 1 73 . 28.036 8.739 12.205 1.00 26.28 73 1.A 538 ? 1 +ATOM C CA SER 1.A 1 73 . 28.549 7.348 12.135 1.00 18.48 73 1.A 539 ? 1 +ATOM C C SER 1.A 1 73 . 27.668 6.369 12.773 1.00 14.03 73 1.A 540 ? 1 +ATOM O O SER 1.A 1 73 . 26.941 6.712 13.661 1.00 27.98 73 1.A 541 ? 1 +ATOM C CB SER 1.A 1 73 . 29.977 7.129 12.632 1.00 28.46 73 1.A 542 ? 1 +ATOM O OG SER 1.A 1 73 . 30.137 7.550 13.964 1.00 11.65 73 1.A 543 ? 1 +ATOM N N GLU 1.A 1 74 . 27.734 5.127 12.382 1.00 20.13 74 1.A 544 ? 1 +ATOM C CA GLU 1.A 1 74 . 26.878 4.158 13.067 1.00 25.03 74 1.A 545 ? 1 +ATOM C C GLU 1.A 1 74 . 27.438 3.947 14.470 1.00 30.87 74 1.A 546 ? 1 +ATOM O O GLU 1.A 1 74 . 27.025 3.073 15.223 1.00 28.99 74 1.A 547 ? 1 +ATOM C CB GLU 1.A 1 74 . 26.845 2.785 12.347 1.00 19.25 74 1.A 548 ? 1 +ATOM C CG GLU 1.A 1 74 . 27.159 2.838 10.849 1.00 54.33 74 1.A 549 ? 1 +ATOM C CD GLU 1.A 1 74 . 26.540 1.717 10.059 1.00 51.55 74 1.A 550 ? 1 +ATOM O OE1 GLU 1.A 1 74 . 27.136 0.562 10.243 1.00 49.04 74 1.A 551 ? 1 +ATOM O OE2 GLU 1.A 1 74 . 25.653 1.890 9.243 1.00 57.14 74 1.A 552 ? 1 +ATOM N N SER 1.A 1 75 . 28.444 4.755 14.767 1.00 29.62 75 1.A 553 ? 1 +ATOM C CA SER 1.A 1 75 . 29.195 4.719 15.998 1.00 23.18 75 1.A 554 ? 1 +ATOM C C SER 1.A 1 75 . 28.648 5.471 17.226 1.00 21.18 75 1.A 555 ? 1 +ATOM O O SER 1.A 1 75 . 28.051 6.559 17.121 1.00 21.45 75 1.A 556 ? 1 +ATOM C CB SER 1.A 1 75 . 30.562 5.219 15.665 1.00 4.00 75 1.A 557 ? 1 +ATOM O OG SER 1.A 1 75 . 31.451 4.845 16.666 1.00 48.18 75 1.A 558 ? 1 +ATOM N N THR 1.A 1 76 . 28.959 4.881 18.401 1.00 19.91 76 1.A 559 ? 1 +ATOM C CA THR 1.A 1 76 . 28.659 5.419 19.763 1.00 22.40 76 1.A 560 ? 1 +ATOM C C THR 1.A 1 76 . 29.869 5.628 20.652 1.00 15.39 76 1.A 561 ? 1 +ATOM O O THR 1.A 1 76 . 30.700 4.736 20.816 1.00 22.34 76 1.A 562 ? 1 +ATOM C CB THR 1.A 1 76 . 27.571 4.725 20.640 1.00 4.00 76 1.A 563 ? 1 +ATOM O OG1 THR 1.A 1 76 . 26.676 3.983 19.853 1.00 47.96 76 1.A 564 ? 1 +ATOM C CG2 THR 1.A 1 76 . 26.763 5.810 21.331 1.00 45.22 76 1.A 565 ? 1 +ATOM N N THR 1.A 1 77 . 29.897 6.783 21.297 1.00 15.83 77 1.A 566 ? 1 +ATOM C CA THR 1.A 1 77 . 30.934 7.064 22.282 1.00 22.56 77 1.A 567 ? 1 +ATOM C C THR 1.A 1 77 . 30.397 7.318 23.690 1.00 28.14 77 1.A 568 ? 1 +ATOM O O THR 1.A 1 77 . 29.328 7.905 23.925 1.00 32.32 77 1.A 569 ? 1 +ATOM C CB THR 1.A 1 77 . 31.828 8.188 21.826 1.00 23.79 77 1.A 570 ? 1 +ATOM O OG1 THR 1.A 1 77 . 32.267 7.852 20.534 1.00 13.29 77 1.A 571 ? 1 +ATOM C CG2 THR 1.A 1 77 . 33.005 8.374 22.766 1.00 12.78 77 1.A 572 ? 1 +ATOM N N VAL 1.A 1 78 . 31.152 6.856 24.645 1.00 26.81 78 1.A 573 ? 1 +ATOM C CA VAL 1.A 1 78 . 30.788 7.088 26.025 1.00 13.14 78 1.A 574 ? 1 +ATOM C C VAL 1.A 1 78 . 31.936 7.715 26.767 1.00 18.33 78 1.A 575 ? 1 +ATOM O O VAL 1.A 1 78 . 33.136 7.331 26.599 1.00 17.84 78 1.A 576 ? 1 +ATOM C CB VAL 1.A 1 78 . 30.321 5.852 26.790 1.00 6.01 78 1.A 577 ? 1 +ATOM C CG1 VAL 1.A 1 78 . 29.195 5.196 26.043 1.00 26.50 78 1.A 578 ? 1 +ATOM C CG2 VAL 1.A 1 78 . 31.424 4.832 27.025 1.00 5.30 78 1.A 579 ? 1 +ATOM N N PHE 1.A 1 79 . 31.554 8.687 27.598 1.00 25.27 79 1.A 580 ? 1 +ATOM C CA PHE 1.A 1 79 . 32.533 9.338 28.455 1.00 32.63 79 1.A 581 ? 1 +ATOM C C PHE 1.A 1 79 . 32.154 9.301 29.929 1.00 20.55 79 1.A 582 ? 1 +ATOM O O PHE 1.A 1 79 . 31.003 9.442 30.357 1.00 13.99 79 1.A 583 ? 1 +ATOM C CB PHE 1.A 1 79 . 32.856 10.805 28.080 1.00 53.83 79 1.A 584 ? 1 +ATOM C CG PHE 1.A 1 79 . 33.511 11.139 26.733 1.00 25.58 79 1.A 585 ? 1 +ATOM C CD1 PHE 1.A 1 79 . 32.855 10.946 25.509 1.00 19.14 79 1.A 586 ? 1 +ATOM C CD2 PHE 1.A 1 79 . 34.784 11.716 26.738 1.00 5.36 79 1.A 587 ? 1 +ATOM C CE1 PHE 1.A 1 79 . 33.468 11.318 24.310 1.00 25.22 79 1.A 588 ? 1 +ATOM C CE2 PHE 1.A 1 79 . 35.407 12.068 25.544 1.00 11.16 79 1.A 589 ? 1 +ATOM C CZ PHE 1.A 1 79 . 34.729 11.921 24.336 1.00 12.19 79 1.A 590 ? 1 +ATOM N N THR 1.A 1 80 . 33.173 9.095 30.696 1.00 21.29 80 1.A 591 ? 1 +ATOM C CA THR 1.A 1 80 . 33.043 9.184 32.095 1.00 23.91 80 1.A 592 ? 1 +ATOM C C THR 1.A 1 80 . 34.229 9.859 32.678 1.00 24.42 80 1.A 593 ? 1 +ATOM O O THR 1.A 1 80 . 35.317 9.777 32.119 1.00 35.29 80 1.A 594 ? 1 +ATOM C CB THR 1.A 1 80 . 32.601 7.995 32.881 1.00 25.85 80 1.A 595 ? 1 +ATOM O OG1 THR 1.A 1 80 . 32.468 8.536 34.181 1.00 32.94 80 1.A 596 ? 1 +ATOM C CG2 THR 1.A 1 80 . 33.750 7.003 32.879 1.00 13.93 80 1.A 597 ? 1 +ATOM N N GLY 1.A 1 81 . 34.002 10.584 33.758 1.00 20.43 81 1.A 598 ? 1 +ATOM C CA GLY 1.A 1 81 . 35.098 11.328 34.340 1.00 22.40 81 1.A 599 ? 1 +ATOM C C GLY 1.A 1 81 . 34.676 12.116 35.561 1.00 27.06 81 1.A 600 ? 1 +ATOM O O GLY 1.A 1 81 . 33.595 11.927 36.107 1.00 32.31 81 1.A 601 ? 1 +ATOM N N GLN 1.A 1 82 . 35.559 12.989 35.975 1.00 21.20 82 1.A 602 ? 1 +ATOM C CA GLN 1.A 1 82 . 35.347 13.806 37.125 1.00 23.89 82 1.A 603 ? 1 +ATOM C C GLN 1.A 1 82 . 35.756 15.253 36.868 1.00 44.29 82 1.A 604 ? 1 +ATOM O O GLN 1.A 1 82 . 36.784 15.586 36.192 1.00 42.46 82 1.A 605 ? 1 +ATOM C CB GLN 1.A 1 82 . 36.128 13.270 38.316 1.00 12.15 82 1.A 606 ? 1 +ATOM C CG GLN 1.A 1 82 . 35.550 13.773 39.649 1.00 10.50 82 1.A 607 ? 1 +ATOM C CD GLN 1.A 1 82 . 36.286 13.102 40.764 1.00 8.28 82 1.A 608 ? 1 +ATOM O OE1 GLN 1.A 1 82 . 37.475 12.735 40.590 1.00 41.94 82 1.A 609 ? 1 +ATOM N NE2 GLN 1.A 1 82 . 35.662 13.070 41.951 1.00 49.47 82 1.A 610 ? 1 +ATOM N N CYS 1.A 1 83 . 34.915 16.128 37.417 1.00 39.95 83 1.A 611 ? 1 +ATOM C CA CYS 1.A 1 83 . 35.166 17.532 37.296 1.00 37.61 83 1.A 612 ? 1 +ATOM C C CYS 1.A 1 83 . 36.024 17.936 38.476 1.00 35.69 83 1.A 613 ? 1 +ATOM O O CYS 1.A 1 83 . 35.664 17.736 39.619 1.00 47.56 83 1.A 614 ? 1 +ATOM C CB CYS 1.A 1 83 . 33.839 18.282 37.288 1.00 44.32 83 1.A 615 ? 1 +ATOM S SG CYS 1.A 1 83 . 34.071 20.029 36.884 1.00 47.86 83 1.A 616 ? 1 +ATOM N N PHE 1.A 1 84 . 37.158 18.501 38.193 1.00 28.28 84 1.A 617 ? 1 +ATOM C CA PHE 1.A 1 84 . 38.093 18.894 39.203 1.00 23.50 84 1.A 618 ? 1 +ATOM C C PHE 1.A 1 84 . 38.374 20.402 39.238 1.00 41.85 84 1.A 619 ? 1 +ATOM O O PHE 1.A 1 84 . 38.384 21.136 38.253 1.00 35.18 84 1.A 620 ? 1 +ATOM C CB PHE 1.A 1 84 . 39.440 18.229 38.997 1.00 8.36 84 1.A 621 ? 1 +ATOM C CG PHE 1.A 1 84 . 39.471 16.784 39.259 1.00 24.62 84 1.A 622 ? 1 +ATOM C CD1 PHE 1.A 1 84 . 39.270 15.821 38.270 1.00 40.62 84 1.A 623 ? 1 +ATOM C CD2 PHE 1.A 1 84 . 39.914 16.366 40.497 1.00 36.48 84 1.A 624 ? 1 +ATOM C CE1 PHE 1.A 1 84 . 39.475 14.464 38.537 1.00 36.45 84 1.A 625 ? 1 +ATOM C CE2 PHE 1.A 1 84 . 40.067 15.019 40.811 1.00 39.94 84 1.A 626 ? 1 +ATOM C CZ PHE 1.A 1 84 . 39.815 14.068 39.817 1.00 42.26 84 1.A 627 ? 1 +ATOM N N ILE 1.A 1 85 . 38.638 20.858 40.453 1.00 58.86 85 1.A 628 ? 1 +ATOM C CA ILE 1.A 1 85 . 38.941 22.242 40.697 1.00 52.57 85 1.A 629 ? 1 +ATOM C C ILE 1.A 1 85 . 40.407 22.364 41.043 1.00 55.53 85 1.A 630 ? 1 +ATOM O O ILE 1.A 1 85 . 40.873 22.045 42.145 1.00 48.68 85 1.A 631 ? 1 +ATOM C CB ILE 1.A 1 85 . 38.100 22.949 41.770 1.00 36.95 85 1.A 632 ? 1 +ATOM C CG1 ILE 1.A 1 85 . 36.661 23.334 41.378 1.00 12.59 85 1.A 633 ? 1 +ATOM C CG2 ILE 1.A 1 85 . 38.856 24.217 42.054 1.00 17.40 85 1.A 634 ? 1 +ATOM C CD1 ILE 1.A 1 85 . 36.402 23.246 39.877 0.00 76.54 85 1.A 635 ? 1 +ATOM N N ASP 1.A 1 86 . 41.122 22.808 40.040 1.00 70.53 86 1.A 636 ? 1 +ATOM C CA ASP 1.A 1 86 . 42.546 23.040 40.073 1.00 78.30 86 1.A 637 ? 1 +ATOM C C ASP 1.A 1 86 . 42.995 23.990 41.198 1.00 72.68 86 1.A 638 ? 1 +ATOM O O ASP 1.A 1 86 . 42.178 24.605 41.949 1.00 61.17 86 1.A 639 ? 1 +ATOM C CB ASP 1.A 1 86 . 42.944 23.666 38.706 1.00 85.30 86 1.A 640 ? 1 +ATOM C CG ASP 1.A 1 86 . 44.209 23.127 38.114 1.00 90.00 86 1.A 641 ? 1 +ATOM O OD1 ASP 1.A 1 86 . 44.604 22.005 38.686 1.00 90.00 86 1.A 642 ? 1 +ATOM O OD2 ASP 1.A 1 86 . 44.845 23.747 37.271 1.00 90.00 86 1.A 643 ? 1 +ATOM N N ARG 1.A 1 87 . 44.341 24.133 41.220 1.00 65.53 87 1.A 644 ? 1 +ATOM C CA ARG 1.A 1 87 . 45.046 25.014 42.106 0.00 58.68 87 1.A 645 ? 1 +ATOM C C ARG 1.A 1 87 . 44.998 26.394 41.491 0.00 59.68 87 1.A 646 ? 1 +ATOM O O ARG 1.A 1 87 . 44.946 27.402 42.191 0.00 60.14 87 1.A 647 ? 1 +ATOM C CB ARG 1.A 1 87 . 46.479 24.561 42.339 0.00 55.68 87 1.A 648 ? 1 +ATOM C CG ARG 1.A 1 87 . 47.222 24.264 41.045 0.00 58.60 87 1.A 649 ? 1 +ATOM C CD ARG 1.A 1 87 . 48.665 23.839 41.280 0.00 53.48 87 1.A 650 ? 1 +ATOM N NE ARG 1.A 1 87 . 49.624 24.913 41.037 0.00 51.26 87 1.A 651 ? 1 +ATOM C CZ ARG 1.A 1 87 . 50.744 25.081 41.733 0.00 46.40 87 1.A 652 ? 1 +ATOM N NH1 ARG 1.A 1 87 . 51.083 24.270 42.731 0.00 44.59 87 1.A 653 ? 1 +ATOM N NH2 ARG 1.A 1 87 . 51.550 26.093 41.422 0.00 44.59 87 1.A 654 ? 1 +ATOM N N ASN 1.A 1 88 . 44.925 26.426 40.157 1.00 61.75 88 1.A 655 ? 1 +ATOM C CA ASN 1.A 1 88 . 44.781 27.699 39.454 1.00 60.71 88 1.A 656 ? 1 +ATOM C C ASN 1.A 1 88 . 43.356 28.254 39.747 1.00 71.30 88 1.A 657 ? 1 +ATOM O O ASN 1.A 1 88 . 43.007 29.393 39.417 1.00 77.55 88 1.A 658 ? 1 +ATOM C CB ASN 1.A 1 88 . 44.884 27.521 37.923 0.00 56.07 88 1.A 659 ? 1 +ATOM C CG ASN 1.A 1 88 . 46.268 27.242 37.371 0.00 90.00 88 1.A 660 ? 1 +ATOM O OD1 ASN 1.A 1 88 . 47.286 27.447 38.048 0.00 27.99 88 1.A 661 ? 1 +ATOM N ND2 ASN 1.A 1 88 . 46.310 26.792 36.119 0.00 27.99 88 1.A 662 ? 1 +ATOM N N GLY 1.A 1 89 . 42.485 27.420 40.328 1.00 66.57 89 1.A 663 ? 1 +ATOM C CA GLY 1.A 1 89 . 41.106 27.823 40.558 1.00 59.59 89 1.A 664 ? 1 +ATOM C C GLY 1.A 1 89 . 40.243 27.434 39.354 1.00 52.80 89 1.A 665 ? 1 +ATOM O O GLY 1.A 1 89 . 39.004 27.644 39.317 1.00 52.73 89 1.A 666 ? 1 +ATOM N N LYS 1.A 1 90 . 40.928 26.803 38.388 1.00 47.51 90 1.A 667 ? 1 +ATOM C CA LYS 1.A 1 90 . 40.334 26.395 37.125 1.00 46.80 90 1.A 668 ? 1 +ATOM C C LYS 1.A 1 90 . 39.751 25.010 37.031 1.00 47.87 90 1.A 669 ? 1 +ATOM O O LYS 1.A 1 90 . 40.349 24.047 37.457 1.00 67.40 90 1.A 670 ? 1 +ATOM C CB LYS 1.A 1 90 . 41.269 26.623 35.958 1.00 44.43 90 1.A 671 ? 1 +ATOM C CG LYS 1.A 1 90 . 42.702 26.244 36.224 1.00 36.68 90 1.A 672 ? 1 +ATOM C CD LYS 1.A 1 90 . 43.653 26.960 35.275 0.00 60.90 90 1.A 673 ? 1 +ATOM C CE LYS 1.A 1 90 . 43.696 26.366 33.874 0.00 51.86 90 1.A 674 ? 1 +ATOM N NZ LYS 1.A 1 90 . 45.064 26.259 33.344 0.00 39.11 90 1.A 675 ? 1 +ATOM N N GLU 1.A 1 91 . 38.617 24.905 36.346 1.00 45.67 91 1.A 676 ? 1 +ATOM C CA GLU 1.A 1 91 . 37.915 23.633 36.073 1.00 42.58 91 1.A 677 ? 1 +ATOM C C GLU 1.A 1 91 . 38.641 22.634 35.132 1.00 45.99 91 1.A 678 ? 1 +ATOM O O GLU 1.A 1 91 . 39.392 22.983 34.186 1.00 45.88 91 1.A 679 ? 1 +ATOM C CB GLU 1.A 1 91 . 36.498 23.899 35.554 1.00 26.71 91 1.A 680 ? 1 +ATOM C CG GLU 1.A 1 91 . 35.438 23.854 36.649 1.00 90.00 91 1.A 681 ? 1 +ATOM C CD GLU 1.A 1 91 . 34.426 24.902 36.391 1.00 90.00 91 1.A 682 ? 1 +ATOM O OE1 GLU 1.A 1 91 . 34.728 25.959 35.847 1.00 64.84 91 1.A 683 ? 1 +ATOM O OE2 GLU 1.A 1 91 . 33.195 24.508 36.675 1.00 59.53 91 1.A 684 ? 1 +ATOM N N VAL 1.A 1 92 . 38.380 21.341 35.380 1.00 36.75 92 1.A 685 ? 1 +ATOM C CA VAL 1.A 1 92 . 39.035 20.314 34.593 1.00 26.64 92 1.A 686 ? 1 +ATOM C C VAL 1.A 1 92 . 38.326 18.993 34.534 1.00 31.71 92 1.A 687 ? 1 +ATOM O O VAL 1.A 1 92 . 38.282 18.173 35.456 1.00 38.01 92 1.A 688 ? 1 +ATOM C CB VAL 1.A 1 92 . 40.485 20.071 34.974 1.00 35.57 92 1.A 689 ? 1 +ATOM C CG1 VAL 1.A 1 92 . 41.378 20.101 33.757 1.00 51.81 92 1.A 690 ? 1 +ATOM C CG2 VAL 1.A 1 92 . 40.976 21.060 36.027 0.00 51.14 92 1.A 691 ? 1 +ATOM N N LEU 1.A 1 93 . 37.803 18.722 33.394 1.00 29.47 93 1.A 692 ? 1 +ATOM C CA LEU 1.A 1 93 . 37.262 17.429 33.250 1.00 18.73 93 1.A 693 ? 1 +ATOM C C LEU 1.A 1 93 . 38.362 16.460 32.868 1.00 13.53 93 1.A 694 ? 1 +ATOM O O LEU 1.A 1 93 . 39.012 16.613 31.822 1.00 18.03 93 1.A 695 ? 1 +ATOM C CB LEU 1.A 1 93 . 36.354 17.409 32.045 1.00 10.71 93 1.A 696 ? 1 +ATOM C CG LEU 1.A 1 93 . 34.927 17.853 32.361 1.00 40.65 93 1.A 697 ? 1 +ATOM C CD1 LEU 1.A 1 93 . 34.865 18.915 33.460 1.00 5.70 93 1.A 698 ? 1 +ATOM C CD2 LEU 1.A 1 93 . 34.212 18.458 31.152 1.00 12.39 93 1.A 699 ? 1 +ATOM N N LYS 1.A 1 94 . 38.559 15.502 33.713 1.00 24.89 94 1.A 700 ? 1 +ATOM C CA LYS 1.A 1 94 . 39.472 14.410 33.425 1.00 19.63 94 1.A 701 ? 1 +ATOM C C LYS 1.A 1 94 . 38.585 13.231 33.107 1.00 18.28 94 1.A 702 ? 1 +ATOM O O LYS 1.A 1 94 . 37.984 12.629 34.002 1.00 26.38 94 1.A 703 ? 1 +ATOM C CB LYS 1.A 1 94 . 40.357 14.123 34.628 1.00 17.39 94 1.A 704 ? 1 +ATOM C CG LYS 1.A 1 94 . 41.326 15.259 34.943 1.00 7.73 94 1.A 705 ? 1 +ATOM C CD LYS 1.A 1 94 . 42.715 14.762 35.341 1.00 14.02 94 1.A 706 ? 1 +ATOM C CE LYS 1.A 1 94 . 43.621 14.490 34.138 1.00 4.51 94 1.A 707 ? 1 +ATOM N NZ LYS 1.A 1 94 . 43.960 13.068 33.985 1.00 42.02 94 1.A 708 ? 1 +ATOM N N THR 1.A 1 95 . 38.492 12.938 31.844 1.00 21.81 95 1.A 709 ? 1 +ATOM C CA THR 1.A 1 95 . 37.609 11.879 31.390 1.00 15.86 95 1.A 710 ? 1 +ATOM C C THR 1.A 1 95 . 38.391 10.715 30.816 1.00 26.03 95 1.A 711 ? 1 +ATOM O O THR 1.A 1 95 . 39.628 10.701 30.840 1.00 41.79 95 1.A 712 ? 1 +ATOM C CB THR 1.A 1 95 . 36.682 12.426 30.315 1.00 14.68 95 1.A 713 ? 1 +ATOM O OG1 THR 1.A 1 95 . 37.455 13.040 29.297 1.00 21.86 95 1.A 714 ? 1 +ATOM C CG2 THR 1.A 1 95 . 35.705 13.474 30.851 1.00 11.49 95 1.A 715 ? 1 +ATOM N N MET 1.A 1 96 . 37.599 9.808 30.332 1.00 14.48 96 1.A 716 ? 1 +ATOM C CA MET 1.A 1 96 . 38.034 8.570 29.711 1.00 8.20 96 1.A 717 ? 1 +ATOM C C MET 1.A 1 96 . 36.874 8.106 28.873 1.00 9.59 96 1.A 718 ? 1 +ATOM O O MET 1.A 1 96 . 35.713 8.181 29.286 1.00 7.48 96 1.A 719 ? 1 +ATOM C CB MET 1.A 1 96 . 38.347 7.554 30.802 1.00 4.88 96 1.A 720 ? 1 +ATOM C CG MET 1.A 1 96 . 39.219 6.402 30.323 1.00 16.97 96 1.A 721 ? 1 +ATOM S SD MET 1.A 1 96 . 40.556 6.051 31.439 1.00 29.26 96 1.A 722 ? 1 +ATOM C CE MET 1.A 1 96 . 41.765 5.031 30.630 1.00 8.03 96 1.A 723 ? 1 +ATOM N N TRP 1.A 1 97 . 37.144 7.630 27.699 1.00 13.94 97 1.A 724 ? 1 +ATOM C CA TRP 1.A 1 97 . 36.038 7.251 26.850 1.00 21.53 97 1.A 725 ? 1 +ATOM C C TRP 1.A 1 97 . 36.207 5.929 26.245 1.00 13.74 97 1.A 726 ? 1 +ATOM O O TRP 1.A 1 97 . 37.353 5.500 26.190 1.00 8.08 97 1.A 727 ? 1 +ATOM C CB TRP 1.A 1 97 . 35.871 8.270 25.745 1.00 15.99 97 1.A 728 ? 1 +ATOM C CG TRP 1.A 1 97 . 37.202 8.615 25.131 1.00 9.77 97 1.A 729 ? 1 +ATOM C CD1 TRP 1.A 1 97 . 37.988 9.647 25.446 1.00 17.28 97 1.A 730 ? 1 +ATOM C CD2 TRP 1.A 1 97 . 37.822 7.861 24.121 1.00 8.18 97 1.A 731 ? 1 +ATOM N NE1 TRP 1.A 1 97 . 39.142 9.549 24.612 1.00 14.44 97 1.A 732 ? 1 +ATOM C CE2 TRP 1.A 1 97 . 39.023 8.493 23.840 1.00 12.01 97 1.A 733 ? 1 +ATOM C CE3 TRP 1.A 1 97 . 37.472 6.706 23.417 1.00 19.50 97 1.A 734 ? 1 +ATOM C CZ2 TRP 1.A 1 97 . 39.918 8.030 22.874 1.00 15.45 97 1.A 735 ? 1 +ATOM C CZ3 TRP 1.A 1 97 . 38.378 6.247 22.443 1.00 20.96 97 1.A 736 ? 1 +ATOM C CH2 TRP 1.A 1 97 . 39.544 6.879 22.185 1.00 20.68 97 1.A 737 ? 1 +ATOM N N LEU 1.A 1 98 . 35.073 5.301 25.845 1.00 22.91 98 1.A 738 ? 1 +ATOM C CA LEU 1.A 1 98 . 34.998 4.017 25.096 1.00 11.55 98 1.A 739 ? 1 +ATOM C C LEU 1.A 1 98 . 34.201 4.335 23.850 1.00 16.21 98 1.A 740 ? 1 +ATOM O O LEU 1.A 1 98 . 33.238 5.113 23.913 1.00 20.59 98 1.A 741 ? 1 +ATOM C CB LEU 1.A 1 98 . 34.374 2.772 25.707 1.00 11.51 98 1.A 742 ? 1 +ATOM C CG LEU 1.A 1 98 . 34.739 2.290 27.108 1.00 4.00 98 1.A 743 ? 1 +ATOM C CD1 LEU 1.A 1 98 . 33.423 1.806 27.715 1.00 4.00 98 1.A 744 ? 1 +ATOM C CD2 LEU 1.A 1 98 . 35.540 1.034 27.026 1.00 4.00 98 1.A 745 ? 1 +ATOM N N LEU 1.A 1 99 . 34.657 3.788 22.713 1.00 13.37 99 1.A 746 ? 1 +ATOM C CA LEU 1.A 1 99 . 34.091 4.073 21.394 1.00 10.82 99 1.A 747 ? 1 +ATOM C C LEU 1.A 1 99 . 33.636 2.828 20.674 1.00 8.92 99 1.A 748 ? 1 +ATOM O O LEU 1.A 1 99 . 34.429 2.082 20.182 1.00 20.00 99 1.A 749 ? 1 +ATOM C CB LEU 1.A 1 99 . 35.135 4.867 20.534 1.00 8.65 99 1.A 750 ? 1 +ATOM C CG LEU 1.A 1 99 . 34.946 4.996 18.995 1.00 18.11 99 1.A 751 ? 1 +ATOM C CD1 LEU 1.A 1 99 . 33.915 6.053 18.615 1.00 5.66 99 1.A 752 ? 1 +ATOM C CD2 LEU 1.A 1 99 . 36.273 5.457 18.421 1.00 20.53 99 1.A 753 ? 1 +ATOM N N ARG 1.A 1 100 . 32.352 2.623 20.534 1.00 10.08 100 1.A 754 ? 1 +ATOM C CA ARG 1.A 1 100 . 32.037 1.436 19.881 1.00 8.25 100 1.A 755 ? 1 +ATOM C C ARG 1.A 1 100 . 31.799 1.544 18.424 1.00 27.32 100 1.A 756 ? 1 +ATOM O O ARG 1.A 1 100 . 31.194 2.473 17.926 1.00 33.39 100 1.A 757 ? 1 +ATOM C CB ARG 1.A 1 100 . 31.416 0.339 20.680 1.00 4.00 100 1.A 758 ? 1 +ATOM C CG ARG 1.A 1 100 . 30.029 0.023 20.262 1.00 9.60 100 1.A 759 ? 1 +ATOM C CD ARG 1.A 1 100 . 30.159 -1.229 19.426 1.00 41.60 100 1.A 760 ? 1 +ATOM N NE ARG 1.A 1 100 . 30.540 -2.341 20.259 1.00 26.58 100 1.A 761 ? 1 +ATOM C CZ ARG 1.A 1 100 . 30.474 -3.637 19.916 1.00 15.04 100 1.A 762 ? 1 +ATOM N NH1 ARG 1.A 1 100 . 30.150 -4.059 18.717 1.00 20.14 100 1.A 763 ? 1 +ATOM N NH2 ARG 1.A 1 100 . 30.756 -4.577 20.791 1.00 15.99 100 1.A 764 ? 1 +ATOM N N SER 1.A 1 101 . 32.364 0.617 17.714 1.00 22.51 101 1.A 765 ? 1 +ATOM C CA SER 1.A 1 101 . 32.194 0.647 16.324 1.00 4.89 101 1.A 766 ? 1 +ATOM C C SER 1.A 1 101 . 31.163 -0.322 15.990 1.00 14.75 101 1.A 767 ? 1 +ATOM O O SER 1.A 1 101 . 31.155 -1.366 16.578 1.00 24.73 101 1.A 768 ? 1 +ATOM C CB SER 1.A 1 101 . 33.429 0.057 15.745 1.00 4.00 101 1.A 769 ? 1 +ATOM O OG SER 1.A 1 101 . 34.230 1.156 15.412 1.00 22.31 101 1.A 770 ? 1 +ATOM N N SER 1.A 1 102 . 30.396 -0.040 14.973 1.00 30.36 102 1.A 771 ? 1 +ATOM C CA SER 1.A 1 102 . 29.396 -0.974 14.504 1.00 27.48 102 1.A 772 ? 1 +ATOM C C SER 1.A 1 102 . 30.083 -2.108 13.769 1.00 35.81 102 1.A 773 ? 1 +ATOM O O SER 1.A 1 102 . 30.973 -1.837 12.977 1.00 33.38 102 1.A 774 ? 1 +ATOM C CB SER 1.A 1 102 . 28.515 -0.257 13.495 1.00 23.56 102 1.A 775 ? 1 +ATOM O OG SER 1.A 1 102 . 27.589 -1.188 12.984 1.00 42.78 102 1.A 776 ? 1 +ATOM N N VAL 1.A 1 103 . 29.697 -3.381 14.020 1.00 50.28 103 1.A 777 ? 1 +ATOM C CA VAL 1.A 1 103 . 30.252 -4.565 13.288 1.00 41.10 103 1.A 778 ? 1 +ATOM C C VAL 1.A 1 103 . 29.068 -5.386 12.666 1.00 31.43 103 1.A 779 ? 1 +ATOM O O VAL 1.A 1 103 . 27.915 -5.067 12.984 1.00 33.81 103 1.A 780 ? 1 +ATOM C CB VAL 1.A 1 103 . 31.353 -5.430 14.016 1.00 36.71 103 1.A 781 ? 1 +ATOM C CG1 VAL 1.A 1 103 . 32.606 -4.690 14.531 1.00 21.58 103 1.A 782 ? 1 +ATOM C CG2 VAL 1.A 1 103 . 30.836 -6.379 15.103 1.00 37.74 103 1.A 783 ? 1 +ATOM N N ASN 1.A 1 104 . 29.280 -6.391 11.756 1.00 27.04 104 1.A 784 ? 1 +ATOM C CA ASN 1.A 1 104 . 28.109 -7.165 11.274 1.00 40.83 104 1.A 785 ? 1 +ATOM C C ASN 1.A 1 104 . 28.007 -8.560 11.845 1.00 39.28 104 1.A 786 ? 1 +ATOM O O ASN 1.A 1 104 . 27.107 -9.304 11.507 1.00 40.07 104 1.A 787 ? 1 +ATOM C CB ASN 1.A 1 104 . 27.657 -7.115 9.798 1.00 51.34 104 1.A 788 ? 1 +ATOM C CG ASN 1.A 1 104 . 26.173 -7.485 9.649 1.00 90.00 104 1.A 789 ? 1 +ATOM O OD1 ASN 1.A 1 104 . 25.789 -8.293 8.780 1.00 69.36 104 1.A 790 ? 1 +ATOM N ND2 ASN 1.A 1 104 . 25.335 -6.970 10.556 1.00 66.10 104 1.A 791 ? 1 +ATOM N N ASP 1.A 1 105 . 28.921 -8.896 12.741 1.00 43.65 105 1.A 792 ? 1 +ATOM C CA ASP 1.A 1 105 . 28.847 -10.169 13.386 1.00 51.41 105 1.A 793 ? 1 +ATOM C C ASP 1.A 1 105 . 29.288 -10.248 14.858 1.00 41.92 105 1.A 794 ? 1 +ATOM O O ASP 1.A 1 105 . 30.410 -9.809 15.220 1.00 30.69 105 1.A 795 ? 1 +ATOM C CB ASP 1.A 1 105 . 29.401 -11.327 12.528 1.00 60.35 105 1.A 796 ? 1 +ATOM C CG ASP 1.A 1 105 . 28.493 -12.500 12.690 1.00 61.61 105 1.A 797 ? 1 +ATOM O OD1 ASP 1.A 1 105 . 27.428 -12.581 12.093 1.00 89.28 105 1.A 798 ? 1 +ATOM O OD2 ASP 1.A 1 105 . 28.778 -13.191 13.773 1.00 85.67 105 1.A 799 ? 1 +ATOM N N ILE 1.A 1 106 . 28.441 -10.935 15.670 1.00 30.82 106 1.A 800 ? 1 +ATOM C CA ILE 1.A 1 106 . 28.773 -11.182 17.069 1.00 31.51 106 1.A 801 ? 1 +ATOM C C ILE 1.A 1 106 . 30.138 -11.794 17.141 1.00 31.86 106 1.A 802 ? 1 +ATOM O O ILE 1.A 1 106 . 30.785 -11.792 18.186 1.00 52.04 106 1.A 803 ? 1 +ATOM C CB ILE 1.A 1 106 . 27.840 -12.131 17.800 1.00 29.19 106 1.A 804 ? 1 +ATOM C CG1 ILE 1.A 1 106 . 27.126 -12.960 16.758 1.00 31.18 106 1.A 805 ? 1 +ATOM C CG2 ILE 1.A 1 106 . 26.832 -11.412 18.708 1.00 27.18 106 1.A 806 ? 1 +ATOM C CD1 ILE 1.A 1 106 . 25.813 -13.520 17.284 1.00 90.00 106 1.A 807 ? 1 +ATOM N N GLY 1.A 1 107 . 30.567 -12.364 16.044 1.00 13.66 107 1.A 808 ? 1 +ATOM C CA GLY 1.A 1 107 . 31.888 -13.008 16.032 1.00 12.27 107 1.A 809 ? 1 +ATOM C C GLY 1.A 1 107 . 32.998 -12.026 15.725 1.00 19.95 107 1.A 810 ? 1 +ATOM O O GLY 1.A 1 107 . 34.145 -12.425 15.604 1.00 32.11 107 1.A 811 ? 1 +ATOM N N ASP 1.A 1 108 . 32.664 -10.742 15.555 1.00 17.66 108 1.A 812 ? 1 +ATOM C CA ASP 1.A 1 108 . 33.701 -9.745 15.277 1.00 20.08 108 1.A 813 ? 1 +ATOM C C ASP 1.A 1 108 . 33.694 -8.654 16.328 1.00 23.78 108 1.A 814 ? 1 +ATOM O O ASP 1.A 1 108 . 34.445 -7.726 16.237 1.00 24.35 108 1.A 815 ? 1 +ATOM C CB ASP 1.A 1 108 . 33.408 -8.976 14.005 1.00 15.55 108 1.A 816 ? 1 +ATOM C CG ASP 1.A 1 108 . 33.782 -9.543 12.679 1.00 42.27 108 1.A 817 ? 1 +ATOM O OD1 ASP 1.A 1 108 . 34.936 -10.225 12.638 1.00 28.23 108 1.A 818 ? 1 +ATOM O OD2 ASP 1.A 1 108 . 33.137 -9.189 11.708 1.00 32.11 108 1.A 819 ? 1 +ATOM N N ASP 1.A 1 109 . 32.750 -8.739 17.234 1.00 25.77 109 1.A 820 ? 1 +ATOM C CA ASP 1.A 1 109 . 32.546 -7.812 18.294 1.00 25.82 109 1.A 821 ? 1 +ATOM C C ASP 1.A 1 109 . 33.803 -7.510 19.126 1.00 25.30 109 1.A 822 ? 1 +ATOM O O ASP 1.A 1 109 . 34.004 -6.406 19.643 1.00 22.01 109 1.A 823 ? 1 +ATOM C CB ASP 1.A 1 109 . 31.549 -8.539 19.204 1.00 16.89 109 1.A 824 ? 1 +ATOM C CG ASP 1.A 1 109 . 31.391 -7.877 20.560 1.00 17.64 109 1.A 825 ? 1 +ATOM O OD1 ASP 1.A 1 109 . 30.648 -6.961 20.744 1.00 16.18 109 1.A 826 ? 1 +ATOM O OD2 ASP 1.A 1 109 . 32.097 -8.412 21.520 1.00 12.12 109 1.A 827 ? 1 +ATOM N N TRP 1.A 1 110 . 34.606 -8.557 19.338 1.00 19.63 110 1.A 828 ? 1 +ATOM C CA TRP 1.A 1 110 . 35.858 -8.511 20.130 1.00 15.52 110 1.A 829 ? 1 +ATOM C C TRP 1.A 1 110 . 36.807 -7.381 19.789 1.00 25.47 110 1.A 830 ? 1 +ATOM O O TRP 1.A 1 110 . 37.808 -7.155 20.483 1.00 31.31 110 1.A 831 ? 1 +ATOM C CB TRP 1.A 1 110 . 36.666 -9.830 20.040 1.00 9.77 110 1.A 832 ? 1 +ATOM C CG TRP 1.A 1 110 . 37.498 -10.031 18.772 1.00 27.99 110 1.A 833 ? 1 +ATOM C CD1 TRP 1.A 1 110 . 37.170 -10.887 17.776 1.00 20.03 110 1.A 834 ? 1 +ATOM C CD2 TRP 1.A 1 110 . 38.757 -9.404 18.350 1.00 28.63 110 1.A 835 ? 1 +ATOM N NE1 TRP 1.A 1 110 . 38.093 -10.816 16.758 1.00 17.39 110 1.A 836 ? 1 +ATOM C CE2 TRP 1.A 1 110 . 39.064 -9.938 17.059 1.00 17.20 110 1.A 837 ? 1 +ATOM C CE3 TRP 1.A 1 110 . 39.640 -8.441 18.910 1.00 32.21 110 1.A 838 ? 1 +ATOM C CZ2 TRP 1.A 1 110 . 40.192 -9.545 16.327 1.00 20.82 110 1.A 839 ? 1 +ATOM C CZ3 TRP 1.A 1 110 . 40.783 -8.074 18.206 1.00 27.40 110 1.A 840 ? 1 +ATOM C CH2 TRP 1.A 1 110 . 41.042 -8.622 16.927 1.00 28.86 110 1.A 841 ? 1 +ATOM N N LYS 1.A 1 111 . 36.535 -6.726 18.672 1.00 19.20 111 1.A 842 ? 1 +ATOM C CA LYS 1.A 1 111 . 37.415 -5.701 18.202 1.00 18.96 111 1.A 843 ? 1 +ATOM C C LYS 1.A 1 111 . 36.688 -4.460 18.019 1.00 14.33 111 1.A 844 ? 1 +ATOM O O LYS 1.A 1 111 . 37.299 -3.503 17.647 1.00 27.26 111 1.A 845 ? 1 +ATOM C CB LYS 1.A 1 111 . 38.109 -6.028 16.908 1.00 20.61 111 1.A 846 ? 1 +ATOM C CG LYS 1.A 1 111 . 37.148 -6.245 15.750 1.00 9.07 111 1.A 847 ? 1 +ATOM C CD LYS 1.A 1 111 . 37.922 -6.511 14.485 1.00 33.80 111 1.A 848 ? 1 +ATOM C CE LYS 1.A 1 111 . 37.123 -7.237 13.425 1.00 43.82 111 1.A 849 ? 1 +ATOM N NZ LYS 1.A 1 111 . 37.963 -8.061 12.529 1.00 71.46 111 1.A 850 ? 1 +ATOM N N ALA 1.A 1 112 . 35.390 -4.534 18.254 1.00 5.93 112 1.A 851 ? 1 +ATOM C CA ALA 1.A 1 112 . 34.498 -3.407 18.217 1.00 4.00 112 1.A 852 ? 1 +ATOM C C ALA 1.A 1 112 . 34.819 -2.254 19.168 1.00 10.38 112 1.A 853 ? 1 +ATOM O O ALA 1.A 1 112 . 34.047 -1.267 19.163 1.00 28.19 112 1.A 854 ? 1 +ATOM C CB ALA 1.A 1 112 . 33.133 -3.864 18.624 1.00 4.00 112 1.A 855 ? 1 +ATOM N N THR 1.A 1 113 . 35.868 -2.357 20.010 1.00 13.76 113 1.A 856 ? 1 +ATOM C CA THR 1.A 1 113 . 36.066 -1.310 21.011 1.00 9.96 113 1.A 857 ? 1 +ATOM C C THR 1.A 1 113 . 37.463 -0.885 21.361 1.00 14.78 113 1.A 858 ? 1 +ATOM O O THR 1.A 1 113 . 38.291 -1.698 21.816 1.00 24.66 113 1.A 859 ? 1 +ATOM C CB THR 1.A 1 113 . 35.322 -1.606 22.322 1.00 11.97 113 1.A 860 ? 1 +ATOM O OG1 THR 1.A 1 113 . 34.000 -2.075 22.110 1.00 33.26 113 1.A 861 ? 1 +ATOM C CG2 THR 1.A 1 113 . 35.332 -0.368 23.187 1.00 23.13 113 1.A 862 ? 1 +ATOM N N ARG 1.A 1 114 . 37.583 0.443 21.239 1.00 4.00 114 1.A 863 ? 1 +ATOM C CA ARG 1.A 1 114 . 38.750 1.302 21.472 1.00 26.92 114 1.A 864 ? 1 +ATOM C C ARG 1.A 1 114 . 38.655 2.083 22.833 1.00 26.11 114 1.A 865 ? 1 +ATOM O O ARG 1.A 1 114 . 37.598 2.337 23.407 1.00 15.19 114 1.A 866 ? 1 +ATOM C CB ARG 1.A 1 114 . 38.899 2.322 20.285 1.00 8.53 114 1.A 867 ? 1 +ATOM C CG ARG 1.A 1 114 . 39.439 1.700 18.997 1.00 43.57 114 1.A 868 ? 1 +ATOM C CD ARG 1.A 1 114 . 38.703 2.172 17.743 1.00 43.04 114 1.A 869 ? 1 +ATOM N NE ARG 1.A 1 114 . 39.601 2.715 16.724 1.00 35.16 114 1.A 870 ? 1 +ATOM C CZ ARG 1.A 1 114 . 39.639 2.311 15.452 1.00 36.07 114 1.A 871 ? 1 +ATOM N NH1 ARG 1.A 1 114 . 38.853 1.361 14.982 1.00 39.48 114 1.A 872 ? 1 +ATOM N NH2 ARG 1.A 1 114 . 40.496 2.889 14.616 1.00 48.68 114 1.A 873 ? 1 +ATOM N N VAL 1.A 1 115 . 39.774 2.531 23.352 1.00 16.84 115 1.A 874 ? 1 +ATOM C CA VAL 1.A 1 115 . 39.669 3.246 24.566 1.00 16.11 115 1.A 875 ? 1 +ATOM C C VAL 1.A 1 115 . 40.720 4.313 24.632 1.00 16.49 115 1.A 876 ? 1 +ATOM O O VAL 1.A 1 115 . 41.827 4.086 24.123 1.00 21.04 115 1.A 877 ? 1 +ATOM C CB VAL 1.A 1 115 . 39.880 2.256 25.718 1.00 29.56 115 1.A 878 ? 1 +ATOM C CG1 VAL 1.A 1 115 . 41.309 1.722 25.607 1.00 6.29 115 1.A 879 ? 1 +ATOM C CG2 VAL 1.A 1 115 . 39.599 2.892 27.106 1.00 4.00 115 1.A 880 ? 1 +ATOM N N GLY 1.A 1 116 . 40.366 5.437 25.321 1.00 16.60 116 1.A 881 ? 1 +ATOM C CA GLY 1.A 1 116 . 41.305 6.529 25.598 1.00 16.82 116 1.A 882 ? 1 +ATOM C C GLY 1.A 1 116 . 40.835 7.606 26.599 1.00 14.37 116 1.A 883 ? 1 +ATOM O O GLY 1.A 1 116 . 39.763 7.522 27.247 1.00 20.48 116 1.A 884 ? 1 +ATOM N N ILE 1.A 1 117 . 41.638 8.681 26.647 1.00 11.56 117 1.A 885 ? 1 +ATOM C CA ILE 1.A 1 117 . 41.271 9.854 27.405 1.00 20.21 117 1.A 886 ? 1 +ATOM C C ILE 1.A 1 117 . 40.893 11.033 26.556 1.00 17.02 117 1.A 887 ? 1 +ATOM O O ILE 1.A 1 117 . 40.920 11.019 25.318 1.00 39.24 117 1.A 888 ? 1 +ATOM C CB ILE 1.A 1 117 . 42.307 10.453 28.354 1.00 31.83 117 1.A 889 ? 1 +ATOM C CG1 ILE 1.A 1 117 . 43.531 10.914 27.694 1.00 12.99 117 1.A 890 ? 1 +ATOM C CG2 ILE 1.A 1 117 . 42.760 9.550 29.456 1.00 20.47 117 1.A 891 ? 1 +ATOM C CD1 ILE 1.A 1 117 . 44.614 10.399 28.609 1.00 41.31 117 1.A 892 ? 1 +ATOM N N ASN 1.A 1 118 . 40.641 12.072 27.338 1.00 4.64 118 1.A 893 ? 1 +ATOM C CA ASN 1.A 1 118 . 40.350 13.427 26.970 1.00 16.67 118 1.A 894 ? 1 +ATOM C C ASN 1.A 1 118 . 40.309 14.392 28.142 1.00 28.56 118 1.A 895 ? 1 +ATOM O O ASN 1.A 1 118 . 39.731 14.170 29.182 1.00 31.95 118 1.A 896 ? 1 +ATOM C CB ASN 1.A 1 118 . 39.048 13.575 26.200 1.00 22.48 118 1.A 897 ? 1 +ATOM C CG ASN 1.A 1 118 . 39.271 13.495 24.720 1.00 35.04 118 1.A 898 ? 1 +ATOM O OD1 ASN 1.A 1 118 . 38.553 12.753 24.079 1.00 20.67 118 1.A 899 ? 1 +ATOM N ND2 ASN 1.A 1 118 . 40.351 14.097 24.213 1.00 4.00 118 1.A 900 ? 1 +ATOM N N ILE 1.A 1 119 . 40.847 15.543 27.924 1.00 36.37 119 1.A 901 ? 1 +ATOM C CA ILE 1.A 1 119 . 40.812 16.561 28.930 1.00 29.02 119 1.A 902 ? 1 +ATOM C C ILE 1.A 1 119 . 39.941 17.724 28.495 1.00 22.86 119 1.A 903 ? 1 +ATOM O O ILE 1.A 1 119 . 40.052 18.303 27.416 1.00 28.10 119 1.A 904 ? 1 +ATOM C CB ILE 1.A 1 119 . 42.247 16.961 29.262 1.00 22.81 119 1.A 905 ? 1 +ATOM C CG1 ILE 1.A 1 119 . 42.986 15.656 29.439 1.00 23.78 119 1.A 906 ? 1 +ATOM C CG2 ILE 1.A 1 119 . 42.361 17.727 30.578 1.00 16.63 119 1.A 907 ? 1 +ATOM C CD1 ILE 1.A 1 119 . 44.383 15.827 30.019 1.00 13.11 119 1.A 908 ? 1 +ATOM N N PHE 1.A 1 120 . 39.027 18.087 29.314 1.00 21.80 120 1.A 909 ? 1 +ATOM C CA PHE 1.A 1 120 . 38.293 19.241 28.887 1.00 28.97 120 1.A 910 ? 1 +ATOM C C PHE 1.A 1 120 . 38.579 20.407 29.777 1.00 39.83 120 1.A 911 ? 1 +ATOM O O PHE 1.A 1 120 . 38.847 20.298 30.971 1.00 34.58 120 1.A 912 ? 1 +ATOM C CB PHE 1.A 1 120 . 36.785 19.083 28.693 1.00 24.13 120 1.A 913 ? 1 +ATOM C CG PHE 1.A 1 120 . 36.444 17.877 27.889 1.00 29.81 120 1.A 914 ? 1 +ATOM C CD1 PHE 1.A 1 120 . 36.887 16.601 28.255 1.00 24.01 120 1.A 915 ? 1 +ATOM C CD2 PHE 1.A 1 120 . 35.720 18.050 26.705 1.00 31.22 120 1.A 916 ? 1 +ATOM C CE1 PHE 1.A 1 120 . 36.560 15.501 27.456 1.00 20.73 120 1.A 917 ? 1 +ATOM C CE2 PHE 1.A 1 120 . 35.364 16.955 25.915 1.00 22.78 120 1.A 918 ? 1 +ATOM C CZ PHE 1.A 1 120 . 35.819 15.681 26.281 1.00 12.91 120 1.A 919 ? 1 +ATOM N N THR 1.A 1 121 . 38.559 21.539 29.143 1.00 54.18 121 1.A 920 ? 1 +ATOM C CA THR 1.A 1 121 . 38.722 22.777 29.825 1.00 49.47 121 1.A 921 ? 1 +ATOM C C THR 1.A 1 121 . 37.650 23.622 29.276 1.00 46.09 121 1.A 922 ? 1 +ATOM O O THR 1.A 1 121 . 36.790 23.099 28.576 1.00 39.27 121 1.A 923 ? 1 +ATOM C CB THR 1.A 1 121 . 40.098 23.453 29.797 1.00 35.90 121 1.A 924 ? 1 +ATOM O OG1 THR 1.A 1 121 . 40.894 22.861 28.814 1.00 60.49 121 1.A 925 ? 1 +ATOM C CG2 THR 1.A 1 121 . 40.761 23.334 31.166 0.00 57.72 121 1.A 926 ? 1 +ATOM N N ARG 1.A 1 122 . 37.692 24.891 29.633 1.00 57.26 122 1.A 927 ? 1 +ATOM C CA ARG 1.A 1 122 . 36.667 25.838 29.239 1.00 49.05 122 1.A 928 ? 1 +ATOM C C ARG 1.A 1 122 . 37.132 26.777 28.150 1.00 46.44 122 1.A 929 ? 1 +ATOM O O ARG 1.A 1 122 . 38.342 26.956 27.913 1.00 42.60 122 1.A 930 ? 1 +ATOM C CB ARG 1.A 1 122 . 36.216 26.617 30.470 1.00 33.04 122 1.A 931 ? 1 +ATOM C CG ARG 1.A 1 122 . 35.602 25.727 31.534 1.00 82.81 122 1.A 932 ? 1 +ATOM C CD ARG 1.A 1 122 . 34.581 26.448 32.395 1.00 12.32 122 1.A 933 ? 1 +ATOM N NE ARG 1.A 1 122 . 33.184 26.009 32.262 1.00 26.76 122 1.A 934 ? 1 +ATOM C CZ ARG 1.A 1 122 . 32.317 25.747 33.295 1.00 44.99 122 1.A 935 ? 1 +ATOM N NH1 ARG 1.A 1 122 . 32.628 25.846 34.591 1.00 51.81 122 1.A 936 ? 1 +ATOM N NH2 ARG 1.A 1 122 . 31.059 25.463 33.003 1.00 47.71 122 1.A 937 ? 1 +ATOM N N LEU 1.A 1 123 . 36.169 27.379 27.473 1.00 44.40 123 1.A 938 ? 1 +ATOM C CA LEU 1.A 1 123 . 36.575 28.349 26.492 1.00 55.26 123 1.A 939 ? 1 +ATOM C C LEU 1.A 1 123 . 36.326 29.728 27.061 1.00 63.44 123 1.A 940 ? 1 +ATOM O O LEU 1.A 1 123 . 35.492 29.851 27.954 1.00 73.88 123 1.A 941 ? 1 +ATOM C CB LEU 1.A 1 123 . 35.860 28.148 25.165 0.00 56.30 123 1.A 942 ? 1 +ATOM C CG LEU 1.A 1 123 . 36.405 26.937 24.440 1.00 30.40 123 1.A 943 ? 1 +ATOM C CD1 LEU 1.A 1 123 . 35.515 26.672 23.238 1.00 13.14 123 1.A 944 ? 1 +ATOM C CD2 LEU 1.A 1 123 . 37.844 27.211 24.011 1.00 14.20 123 1.A 945 ? 1 +ATOM N N ARG 1.A 1 124 . 37.058 30.744 26.592 1.00 51.24 124 1.A 946 ? 1 +ATOM C CA ARG 1.A 1 124 . 36.837 32.110 27.062 0.00 41.83 124 1.A 947 ? 1 +ATOM C C ARG 1.A 1 124 . 35.637 32.741 26.356 0.00 34.47 124 1.A 948 ? 1 +ATOM O O ARG 1.A 1 124 . 35.037 32.125 25.478 0.00 32.32 124 1.A 949 ? 1 +ATOM C CB ARG 1.A 1 124 . 38.078 32.993 26.961 0.00 40.79 124 1.A 950 ? 1 +ATOM C CG ARG 1.A 1 124 . 38.758 32.949 25.597 0.00 27.99 124 1.A 951 ? 1 +ATOM C CD ARG 1.A 1 124 . 39.971 33.870 25.509 0.00 27.99 124 1.A 952 ? 1 +ATOM N NE ARG 1.A 1 124 . 39.634 35.281 25.678 0.00 27.99 124 1.A 953 ? 1 +ATOM C CZ ARG 1.A 1 124 . 40.123 36.056 26.644 0.00 27.99 124 1.A 954 ? 1 +ATOM N NH1 ARG 1.A 1 124 . 40.971 35.592 27.559 0.00 27.99 124 1.A 955 ? 1 +ATOM N NH2 ARG 1.A 1 124 . 39.744 37.329 26.704 0.00 27.99 124 1.A 956 ? 1 +ATOM N N THR 1.A 1 125 . 35.290 33.970 26.746 0.00 31.08 125 1.A 957 ? 1 +ATOM C CA THR 1.A 1 125 . 34.157 34.683 26.168 0.00 29.13 125 1.A 958 ? 1 +ATOM C C THR 1.A 1 125 . 32.832 33.977 26.416 0.00 28.36 125 1.A 959 ? 1 +ATOM O O THR 1.A 1 125 . 32.717 32.784 26.060 0.00 28.15 125 1.A 960 ? 1 +ATOM C CB THR 1.A 1 125 . 34.341 35.018 24.674 0.00 28.74 125 1.A 961 ? 1 +ATOM O OG1 THR 1.A 1 125 . 35.484 35.831 24.497 0.00 27.99 125 1.A 962 ? 1 +ATOM C CG2 THR 1.A 1 125 . 33.105 35.742 24.150 0.00 27.99 125 1.A 963 ? 1 +ATOM N N LYS 2.A 1 3 . 48.929 -22.957 43.101 1.00 54.39 3 2.A 964 ? 1 +ATOM C CA LYS 2.A 1 3 . 48.322 -24.118 42.476 1.00 49.68 3 2.A 965 ? 1 +ATOM C C LYS 2.A 1 3 . 48.171 -23.854 41.021 0.00 48.07 3 2.A 966 ? 1 +ATOM O O LYS 2.A 1 3 . 48.654 -24.598 40.166 0.00 48.08 3 2.A 967 ? 1 +ATOM C CB LYS 2.A 1 3 . 46.972 -24.436 43.069 1.00 49.69 3 2.A 968 ? 1 +ATOM C CG LYS 2.A 1 3 . 46.871 -25.867 43.567 1.00 29.38 3 2.A 969 ? 1 +ATOM C CD LYS 2.A 1 3 . 46.920 -25.978 45.078 1.00 70.62 3 2.A 970 ? 1 +ATOM C CE LYS 2.A 1 3 . 46.511 -27.363 45.543 0.00 27.99 3 2.A 971 ? 1 +ATOM N NZ LYS 2.A 1 3 . 46.150 -27.411 46.965 0.00 27.99 3 2.A 972 ? 1 +ATOM N N CYS 2.A 1 4 . 47.475 -22.766 40.785 0.00 46.16 4 2.A 973 ? 1 +ATOM C CA CYS 2.A 1 4 . 47.284 -22.302 39.463 1.00 44.27 4 2.A 974 ? 1 +ATOM C C CYS 2.A 1 4 . 48.677 -22.201 38.870 1.00 44.00 4 2.A 975 ? 1 +ATOM O O CYS 2.A 1 4 . 49.581 -21.596 39.467 1.00 35.94 4 2.A 976 ? 1 +ATOM C CB CYS 2.A 1 4 . 46.569 -20.929 39.510 1.00 41.30 4 2.A 977 ? 1 +ATOM S SG CYS 2.A 1 4 . 45.114 -20.745 38.401 1.00 58.06 4 2.A 978 ? 1 +ATOM N N SER 2.A 1 5 . 48.885 -22.893 37.746 1.00 50.19 5 2.A 979 ? 1 +ATOM C CA SER 2.A 1 5 . 50.163 -22.853 37.026 1.00 50.05 5 2.A 980 ? 1 +ATOM C C SER 2.A 1 5 . 49.971 -22.446 35.569 1.00 42.43 5 2.A 981 ? 1 +ATOM O O SER 2.A 1 5 . 49.142 -22.995 34.856 1.00 42.37 5 2.A 982 ? 1 +ATOM C CB SER 2.A 1 5 . 50.999 -24.125 37.105 1.00 58.12 5 2.A 983 ? 1 +ATOM O OG SER 2.A 1 5 . 52.297 -23.862 36.564 1.00 56.55 5 2.A 984 ? 1 +ATOM N N LEU 2.A 1 6 . 50.784 -21.502 35.147 1.00 37.95 6 2.A 985 ? 1 +ATOM C CA LEU 2.A 1 6 . 50.748 -20.912 33.822 1.00 48.86 6 2.A 986 ? 1 +ATOM C C LEU 2.A 1 6 . 51.416 -21.730 32.714 1.00 50.55 6 2.A 987 ? 1 +ATOM O O LEU 2.A 1 6 . 51.176 -21.545 31.496 1.00 42.27 6 2.A 988 ? 1 +ATOM C CB LEU 2.A 1 6 . 51.459 -19.544 33.912 1.00 53.17 6 2.A 989 ? 1 +ATOM C CG LEU 2.A 1 6 . 50.559 -18.388 34.385 1.00 27.53 6 2.A 990 ? 1 +ATOM C CD1 LEU 2.A 1 6 . 51.039 -17.054 33.819 1.00 81.94 6 2.A 991 ? 1 +ATOM C CD2 LEU 2.A 1 6 . 49.088 -18.631 34.029 1.00 78.50 6 2.A 992 ? 1 +ATOM N N THR 2.A 1 7 . 52.316 -22.587 33.168 1.00 48.49 7 2.A 993 ? 1 +ATOM C CA THR 2.A 1 7 . 53.115 -23.414 32.300 1.00 32.73 7 2.A 994 ? 1 +ATOM C C THR 2.A 1 7 . 52.241 -24.494 31.734 1.00 37.06 7 2.A 995 ? 1 +ATOM O O THR 2.A 1 7 . 51.488 -25.141 32.470 1.00 44.48 7 2.A 996 ? 1 +ATOM C CB THR 2.A 1 7 . 54.245 -23.914 33.148 1.00 21.29 7 2.A 997 ? 1 +ATOM O OG1 THR 2.A 1 7 . 55.503 -23.989 32.504 1.00 48.03 7 2.A 998 ? 1 +ATOM C CG2 THR 2.A 1 7 . 53.826 -25.196 33.837 1.00 65.41 7 2.A 999 ? 1 +ATOM N N GLY 2.A 1 8 . 52.206 -24.538 30.403 1.00 38.03 8 2.A 1000 ? 1 +ATOM C CA GLY 2.A 1 8 . 51.321 -25.450 29.726 1.00 37.34 8 2.A 1001 ? 1 +ATOM C C GLY 2.A 1 8 . 50.725 -24.830 28.483 1.00 38.87 8 2.A 1002 ? 1 +ATOM O O GLY 2.A 1 8 . 51.279 -23.877 27.924 1.00 45.08 8 2.A 1003 ? 1 +ATOM N N LYS 2.A 1 9 . 49.583 -25.413 28.079 1.00 44.90 9 2.A 1004 ? 1 +ATOM C CA LYS 2.A 1 9 . 48.860 -25.091 26.852 1.00 43.48 9 2.A 1005 ? 1 +ATOM C C LYS 2.A 1 9 . 47.431 -24.709 27.091 1.00 35.84 9 2.A 1006 ? 1 +ATOM O O LYS 2.A 1 9 . 46.585 -25.551 27.539 1.00 26.58 9 2.A 1007 ? 1 +ATOM C CB LYS 2.A 1 9 . 48.881 -26.267 25.862 1.00 51.98 9 2.A 1008 ? 1 +ATOM C CG LYS 2.A 1 9 . 50.219 -26.531 25.194 0.00 55.84 9 2.A 1009 ? 1 +ATOM C CD LYS 2.A 1 9 . 50.211 -27.802 24.352 0.00 27.99 9 2.A 1010 ? 1 +ATOM C CE LYS 2.A 1 9 . 49.108 -27.823 23.303 0.00 27.99 9 2.A 1011 ? 1 +ATOM N NZ LYS 2.A 1 9 . 48.671 -29.184 22.954 0.00 27.99 9 2.A 1012 ? 1 +ATOM N N TRP 2.A 1 10 . 47.152 -23.437 26.741 1.00 32.74 10 2.A 1013 ? 1 +ATOM C CA TRP 2.A 1 10 . 45.791 -22.935 26.940 1.00 35.76 10 2.A 1014 ? 1 +ATOM C C TRP 2.A 1 10 . 45.082 -22.586 25.634 1.00 26.39 10 2.A 1015 ? 1 +ATOM O O TRP 2.A 1 10 . 45.771 -22.419 24.607 1.00 27.44 10 2.A 1016 ? 1 +ATOM C CB TRP 2.A 1 10 . 45.760 -21.725 27.936 1.00 32.24 10 2.A 1017 ? 1 +ATOM C CG TRP 2.A 1 10 . 46.731 -21.853 29.047 1.00 18.41 10 2.A 1018 ? 1 +ATOM C CD1 TRP 2.A 1 10 . 48.075 -21.733 28.968 1.00 29.03 10 2.A 1019 ? 1 +ATOM C CD2 TRP 2.A 1 10 . 46.444 -22.195 30.400 1.00 28.60 10 2.A 1020 ? 1 +ATOM N NE1 TRP 2.A 1 10 . 48.650 -21.928 30.213 1.00 32.55 10 2.A 1021 ? 1 +ATOM C CE2 TRP 2.A 1 10 . 47.667 -22.262 31.093 1.00 23.47 10 2.A 1022 ? 1 +ATOM C CE3 TRP 2.A 1 10 . 45.260 -22.449 31.100 1.00 41.23 10 2.A 1023 ? 1 +ATOM C CZ2 TRP 2.A 1 10 . 47.713 -22.539 32.451 1.00 35.03 10 2.A 1024 ? 1 +ATOM C CZ3 TRP 2.A 1 10 . 45.315 -22.795 32.452 1.00 33.19 10 2.A 1025 ? 1 +ATOM C CH2 TRP 2.A 1 10 . 46.531 -22.825 33.120 1.00 31.23 10 2.A 1026 ? 1 +ATOM N N THR 2.A 1 11 . 43.739 -22.423 25.750 1.00 21.35 11 2.A 1027 ? 1 +ATOM C CA THR 2.A 1 11 . 42.803 -21.971 24.719 1.00 32.99 11 2.A 1028 ? 1 +ATOM C C THR 2.A 1 11 . 41.824 -20.880 25.194 1.00 42.31 11 2.A 1029 ? 1 +ATOM O O THR 2.A 1 11 . 41.363 -20.896 26.345 1.00 55.37 11 2.A 1030 ? 1 +ATOM C CB THR 2.A 1 11 . 42.009 -23.157 24.137 1.00 42.06 11 2.A 1031 ? 1 +ATOM O OG1 THR 2.A 1 11 . 42.823 -23.723 23.143 1.00 63.77 11 2.A 1032 ? 1 +ATOM C CG2 THR 2.A 1 11 . 40.687 -22.723 23.500 1.00 48.19 11 2.A 1033 ? 1 +ATOM N N ASN 2.A 1 12 . 41.444 -19.997 24.247 1.00 29.82 12 2.A 1034 ? 1 +ATOM C CA ASN 2.A 1 12 . 40.502 -18.873 24.392 1.00 20.35 12 2.A 1035 ? 1 +ATOM C C ASN 2.A 1 12 . 39.085 -19.115 23.959 1.00 23.66 12 2.A 1036 ? 1 +ATOM O O ASN 2.A 1 12 . 38.787 -19.999 23.132 1.00 28.59 12 2.A 1037 ? 1 +ATOM C CB ASN 2.A 1 12 . 40.864 -17.800 23.347 1.00 24.45 12 2.A 1038 ? 1 +ATOM C CG ASN 2.A 1 12 . 41.826 -16.943 24.008 1.00 37.16 12 2.A 1039 ? 1 +ATOM O OD1 ASN 2.A 1 12 . 42.256 -17.367 25.091 1.00 35.61 12 2.A 1040 ? 1 +ATOM N ND2 ASN 2.A 1 12 . 42.043 -15.746 23.474 1.00 26.09 12 2.A 1041 ? 1 +ATOM N N ASP 2.A 1 13 . 38.243 -18.165 24.408 1.00 10.60 13 2.A 1042 ? 1 +ATOM C CA ASP 2.A 1 13 . 36.874 -18.088 23.985 1.00 12.67 13 2.A 1043 ? 1 +ATOM C C ASP 2.A 1 13 . 36.799 -17.565 22.499 1.00 29.38 13 2.A 1044 ? 1 +ATOM O O ASP 2.A 1 13 . 35.729 -17.380 21.876 1.00 34.89 13 2.A 1045 ? 1 +ATOM C CB ASP 2.A 1 13 . 36.145 -17.136 24.934 1.00 15.79 13 2.A 1046 ? 1 +ATOM C CG ASP 2.A 1 13 . 36.839 -15.817 25.034 1.00 6.48 13 2.A 1047 ? 1 +ATOM O OD1 ASP 2.A 1 13 . 38.030 -15.743 25.231 1.00 16.24 13 2.A 1048 ? 1 +ATOM O OD2 ASP 2.A 1 13 . 36.029 -14.793 24.959 1.00 21.34 13 2.A 1049 ? 1 +ATOM N N LEU 2.A 1 14 . 37.955 -17.247 21.936 1.00 31.59 14 2.A 1050 ? 1 +ATOM C CA LEU 2.A 1 14 . 38.004 -16.835 20.551 1.00 42.19 14 2.A 1051 ? 1 +ATOM C C LEU 2.A 1 14 . 38.547 -18.010 19.720 1.00 36.47 14 2.A 1052 ? 1 +ATOM O O LEU 2.A 1 14 . 38.370 -18.066 18.513 1.00 37.31 14 2.A 1053 ? 1 +ATOM C CB LEU 2.A 1 14 . 38.849 -15.576 20.253 1.00 36.87 14 2.A 1054 ? 1 +ATOM C CG LEU 2.A 1 14 . 38.396 -14.252 20.833 1.00 13.98 14 2.A 1055 ? 1 +ATOM C CD1 LEU 2.A 1 14 . 39.395 -13.241 20.332 1.00 15.46 14 2.A 1056 ? 1 +ATOM C CD2 LEU 2.A 1 14 . 37.006 -13.764 20.386 1.00 10.28 14 2.A 1057 ? 1 +ATOM N N GLY 2.A 1 15 . 39.281 -18.907 20.381 1.00 24.84 15 2.A 1058 ? 1 +ATOM C CA GLY 2.A 1 15 . 39.842 -20.083 19.738 1.00 5.23 15 2.A 1059 ? 1 +ATOM C C GLY 2.A 1 15 . 41.338 -20.070 19.666 1.00 15.74 15 2.A 1060 ? 1 +ATOM O O GLY 2.A 1 15 . 41.906 -20.991 19.132 1.00 33.27 15 2.A 1061 ? 1 +ATOM N N SER 2.A 1 16 . 41.967 -19.040 20.220 1.00 21.52 16 2.A 1062 ? 1 +ATOM C CA SER 2.A 1 16 . 43.428 -18.900 20.236 1.00 22.88 16 2.A 1063 ? 1 +ATOM C C SER 2.A 1 16 . 44.150 -19.960 21.048 1.00 22.99 16 2.A 1064 ? 1 +ATOM O O SER 2.A 1 16 . 43.582 -20.578 21.932 1.00 43.38 16 2.A 1065 ? 1 +ATOM C CB SER 2.A 1 16 . 43.877 -17.493 20.604 1.00 42.89 16 2.A 1066 ? 1 +ATOM O OG SER 2.A 1 16 . 43.476 -16.542 19.609 1.00 23.04 16 2.A 1067 ? 1 +ATOM N N ASN 2.A 1 17 . 45.405 -20.188 20.715 1.00 27.66 17 2.A 1068 ? 1 +ATOM C CA ASN 2.A 1 17 . 46.218 -21.241 21.295 1.00 18.71 17 2.A 1069 ? 1 +ATOM C C ASN 2.A 1 17 . 47.504 -20.630 21.695 1.00 33.05 17 2.A 1070 ? 1 +ATOM O O ASN 2.A 1 17 . 48.219 -20.035 20.833 1.00 35.62 17 2.A 1071 ? 1 +ATOM C CB ASN 2.A 1 17 . 46.552 -22.327 20.211 1.00 76.34 17 2.A 1072 ? 1 +ATOM C CG ASN 2.A 1 17 . 45.383 -23.228 19.933 1.00 63.52 17 2.A 1073 ? 1 +ATOM O OD1 ASN 2.A 1 17 . 44.500 -23.218 20.783 1.00 24.47 17 2.A 1074 ? 1 +ATOM N ND2 ASN 2.A 1 17 . 45.286 -23.979 18.812 1.00 79.14 17 2.A 1075 ? 1 +ATOM N N MET 2.A 1 18 . 47.733 -20.759 23.008 1.00 27.35 18 2.A 1076 ? 1 +ATOM C CA MET 2.A 1 18 . 48.958 -20.295 23.600 1.00 31.04 18 2.A 1077 ? 1 +ATOM C C MET 2.A 1 18 . 49.632 -21.397 24.338 1.00 31.05 18 2.A 1078 ? 1 +ATOM O O MET 2.A 1 18 . 48.978 -22.264 24.944 1.00 31.20 18 2.A 1079 ? 1 +ATOM C CB MET 2.A 1 18 . 48.987 -18.926 24.298 1.00 30.44 18 2.A 1080 ? 1 +ATOM C CG MET 2.A 1 18 . 49.243 -18.933 25.781 1.00 37.29 18 2.A 1081 ? 1 +ATOM S SD MET 2.A 1 18 . 48.206 -17.670 26.541 1.00 49.03 18 2.A 1082 ? 1 +ATOM C CE MET 2.A 1 18 . 48.747 -17.664 28.287 1.00 54.84 18 2.A 1083 ? 1 +ATOM N N THR 2.A 1 19 . 50.935 -21.363 24.205 1.00 23.16 19 2.A 1084 ? 1 +ATOM C CA THR 2.A 1 19 . 51.785 -22.289 24.825 1.00 30.49 19 2.A 1085 ? 1 +ATOM C C THR 2.A 1 19 . 52.884 -21.527 25.546 1.00 42.89 19 2.A 1086 ? 1 +ATOM O O THR 2.A 1 19 . 53.680 -20.759 24.929 1.00 28.93 19 2.A 1087 ? 1 +ATOM C CB THR 2.A 1 19 . 52.341 -23.252 23.769 1.00 34.09 19 2.A 1088 ? 1 +ATOM O OG1 THR 2.A 1 19 . 51.426 -24.287 23.656 1.00 28.91 19 2.A 1089 ? 1 +ATOM C CG2 THR 2.A 1 19 . 53.739 -23.813 24.104 1.00 13.58 19 2.A 1090 ? 1 +ATOM N N ILE 2.A 1 20 . 52.862 -21.739 26.878 1.00 44.25 20 2.A 1091 ? 1 +ATOM C CA ILE 2.A 1 20 . 53.828 -21.188 27.818 1.00 43.41 20 2.A 1092 ? 1 +ATOM C C ILE 2.A 1 20 . 54.741 -22.285 28.348 1.00 45.12 20 2.A 1093 ? 1 +ATOM O O ILE 2.A 1 20 . 54.303 -23.387 28.701 1.00 50.93 20 2.A 1094 ? 1 +ATOM C CB ILE 2.A 1 20 . 53.188 -20.664 29.104 1.00 39.25 20 2.A 1095 ? 1 +ATOM C CG1 ILE 2.A 1 20 . 51.814 -20.136 28.905 1.00 25.00 20 2.A 1096 ? 1 +ATOM C CG2 ILE 2.A 1 20 . 54.040 -19.546 29.666 1.00 12.79 20 2.A 1097 ? 1 +ATOM C CD1 ILE 2.A 1 20 . 51.808 -18.722 29.421 1.00 7.83 20 2.A 1098 ? 1 +ATOM N N GLY 2.A 1 21 . 55.992 -21.935 28.504 1.00 34.22 21 2.A 1099 ? 1 +ATOM C CA GLY 2.A 1 21 . 56.951 -22.808 29.117 1.00 36.86 21 2.A 1100 ? 1 +ATOM C C GLY 2.A 1 21 . 56.972 -22.597 30.641 1.00 44.89 21 2.A 1101 ? 1 +ATOM O O GLY 2.A 1 21 . 56.070 -22.072 31.295 1.00 42.18 21 2.A 1102 ? 1 +ATOM N N ALA 2.A 1 22 . 58.035 -22.994 31.249 1.00 50.56 22 2.A 1103 ? 1 +ATOM C CA ALA 2.A 1 22 . 58.072 -22.843 32.669 1.00 40.74 22 2.A 1104 ? 1 +ATOM C C ALA 2.A 1 22 . 58.492 -21.479 33.052 1.00 36.60 22 2.A 1105 ? 1 +ATOM O O ALA 2.A 1 22 . 59.256 -20.775 32.359 1.00 44.43 22 2.A 1106 ? 1 +ATOM C CB ALA 2.A 1 22 . 59.088 -23.793 33.265 1.00 50.98 22 2.A 1107 ? 1 +ATOM N N VAL 2.A 1 23 . 58.019 -21.184 34.218 1.00 30.84 23 2.A 1108 ? 1 +ATOM C CA VAL 2.A 1 23 . 58.306 -19.962 34.862 1.00 28.12 23 2.A 1109 ? 1 +ATOM C C VAL 2.A 1 23 . 59.476 -20.213 35.795 1.00 34.73 23 2.A 1110 ? 1 +ATOM O O VAL 2.A 1 23 . 59.714 -21.319 36.236 1.00 52.91 23 2.A 1111 ? 1 +ATOM C CB VAL 2.A 1 23 . 57.006 -19.401 35.520 1.00 34.02 23 2.A 1112 ? 1 +ATOM C CG1 VAL 2.A 1 23 . 55.934 -19.107 34.476 0.00 23.91 23 2.A 1113 ? 1 +ATOM C CG2 VAL 2.A 1 23 . 56.368 -20.424 36.444 1.00 43.97 23 2.A 1114 ? 1 +ATOM N N ASN 2.A 1 24 . 60.190 -19.167 36.106 1.00 44.36 24 2.A 1115 ? 1 +ATOM C CA ASN 2.A 1 24 . 61.354 -19.152 36.949 1.00 36.13 24 2.A 1116 ? 1 +ATOM C C ASN 2.A 1 24 . 61.126 -19.095 38.410 1.00 58.67 24 2.A 1117 ? 1 +ATOM O O ASN 2.A 1 24 . 60.224 -19.711 39.000 1.00 71.16 24 2.A 1118 ? 1 +ATOM C CB ASN 2.A 1 24 . 61.962 -17.793 36.729 1.00 25.34 24 2.A 1119 ? 1 +ATOM C CG ASN 2.A 1 24 . 62.696 -17.963 35.492 1.00 64.82 24 2.A 1120 ? 1 +ATOM O OD1 ASN 2.A 1 24 . 63.074 -16.997 34.812 1.00 39.45 24 2.A 1121 ? 1 +ATOM N ND2 ASN 2.A 1 24 . 62.703 -19.236 35.141 1.00 28.24 24 2.A 1122 ? 1 +ATOM N N SER 2.A 1 25 . 62.069 -18.289 38.927 1.00 67.50 25 2.A 1123 ? 1 +ATOM C CA SER 2.A 1 25 . 62.240 -17.831 40.289 1.00 69.55 25 2.A 1124 ? 1 +ATOM C C SER 2.A 1 25 . 61.945 -16.332 40.301 1.00 68.56 25 2.A 1125 ? 1 +ATOM O O SER 2.A 1 25 . 61.450 -15.790 41.298 1.00 72.16 25 2.A 1126 ? 1 +ATOM C CB SER 2.A 1 25 . 63.652 -18.084 40.794 0.00 68.25 25 2.A 1127 ? 1 +ATOM O OG SER 2.A 1 25 . 64.136 -19.313 40.290 0.00 27.99 25 2.A 1128 ? 1 +ATOM N N ARG 2.A 1 26 . 62.227 -15.714 39.132 1.00 63.05 26 2.A 1129 ? 1 +ATOM C CA ARG 2.A 1 26 . 62.015 -14.309 38.840 1.00 55.99 26 2.A 1130 ? 1 +ATOM C C ARG 2.A 1 26 . 60.579 -14.006 38.348 1.00 45.91 26 2.A 1131 ? 1 +ATOM O O ARG 2.A 1 26 . 60.222 -12.813 38.147 1.00 32.25 26 2.A 1132 ? 1 +ATOM C CB ARG 2.A 1 26 . 63.075 -13.799 37.876 1.00 58.10 26 2.A 1133 ? 1 +ATOM C CG ARG 2.A 1 26 . 64.497 -13.946 38.423 1.00 42.41 26 2.A 1134 ? 1 +ATOM C CD ARG 2.A 1 26 . 65.341 -12.653 38.416 1.00 29.75 26 2.A 1135 ? 1 +ATOM N NE ARG 2.A 1 26 . 64.904 -11.614 37.482 0.00 27.82 26 2.A 1136 ? 1 +ATOM C CZ ARG 2.A 1 26 . 65.366 -10.362 37.517 0.00 27.90 26 2.A 1137 ? 1 +ATOM N NH1 ARG 2.A 1 26 . 66.259 -9.969 38.422 0.00 28.07 26 2.A 1138 ? 1 +ATOM N NH2 ARG 2.A 1 26 . 64.921 -9.478 36.627 0.00 28.07 26 2.A 1139 ? 1 +ATOM N N GLY 2.A 1 27 . 59.780 -15.113 38.190 1.00 35.37 27 2.A 1140 ? 1 +ATOM C CA GLY 2.A 1 27 . 58.394 -15.093 37.761 1.00 32.63 27 2.A 1141 ? 1 +ATOM C C GLY 2.A 1 27 . 58.186 -15.155 36.233 1.00 37.05 27 2.A 1142 ? 1 +ATOM O O GLY 2.A 1 27 . 57.052 -15.335 35.783 1.00 25.59 27 2.A 1143 ? 1 +ATOM N N GLU 2.A 1 28 . 59.292 -14.972 35.474 1.00 35.23 28 2.A 1144 ? 1 +ATOM C CA GLU 2.A 1 28 . 59.378 -14.954 34.020 1.00 34.21 28 2.A 1145 ? 1 +ATOM C C GLU 2.A 1 28 . 59.073 -16.262 33.308 1.00 38.02 28 2.A 1146 ? 1 +ATOM O O GLU 2.A 1 28 . 59.491 -17.323 33.693 1.00 35.38 28 2.A 1147 ? 1 +ATOM C CB GLU 2.A 1 28 . 60.795 -14.610 33.596 1.00 18.79 28 2.A 1148 ? 1 +ATOM C CG GLU 2.A 1 28 . 61.546 -13.738 34.602 1.00 90.00 28 2.A 1149 ? 1 +ATOM C CD GLU 2.A 1 28 . 62.988 -13.556 34.224 1.00 90.00 28 2.A 1150 ? 1 +ATOM O OE1 GLU 2.A 1 28 . 63.320 -13.133 33.136 1.00 84.57 28 2.A 1151 ? 1 +ATOM O OE2 GLU 2.A 1 28 . 63.839 -13.876 35.186 1.00 78.48 28 2.A 1152 ? 1 +ATOM N N PHE 2.A 1 29 . 58.418 -16.141 32.176 1.00 46.93 29 2.A 1153 ? 1 +ATOM C CA PHE 2.A 1 29 . 58.088 -17.271 31.342 1.00 40.43 29 2.A 1154 ? 1 +ATOM C C PHE 2.A 1 29 . 58.152 -16.831 29.892 1.00 45.92 29 2.A 1155 ? 1 +ATOM O O PHE 2.A 1 29 . 58.297 -15.637 29.598 1.00 42.37 29 2.A 1156 ? 1 +ATOM C CB PHE 2.A 1 29 . 56.716 -17.882 31.694 0.00 37.38 29 2.A 1157 ? 1 +ATOM C CG PHE 2.A 1 29 . 55.552 -16.926 31.911 1.00 72.63 29 2.A 1158 ? 1 +ATOM C CD1 PHE 2.A 1 29 . 54.773 -16.459 30.849 1.00 68.22 29 2.A 1159 ? 1 +ATOM C CD2 PHE 2.A 1 29 . 55.143 -16.558 33.199 1.00 72.02 29 2.A 1160 ? 1 +ATOM C CE1 PHE 2.A 1 29 . 53.668 -15.641 31.066 1.00 60.38 29 2.A 1161 ? 1 +ATOM C CE2 PHE 2.A 1 29 . 54.040 -15.749 33.443 1.00 60.35 29 2.A 1162 ? 1 +ATOM C CZ PHE 2.A 1 29 . 53.280 -15.295 32.363 1.00 53.98 29 2.A 1163 ? 1 +ATOM N N THR 2.A 1 30 . 58.046 -17.807 28.996 1.00 53.25 30 2.A 1164 ? 1 +ATOM C CA THR 2.A 1 30 . 57.995 -17.563 27.568 1.00 32.72 30 2.A 1165 ? 1 +ATOM C C THR 2.A 1 30 . 56.997 -18.444 26.862 1.00 27.82 30 2.A 1166 ? 1 +ATOM O O THR 2.A 1 30 . 56.365 -19.338 27.455 1.00 36.27 30 2.A 1167 ? 1 +ATOM C CB THR 2.A 1 30 . 59.322 -17.421 26.879 1.00 24.88 30 2.A 1168 ? 1 +ATOM O OG1 THR 2.A 1 30 . 60.012 -18.640 27.001 1.00 78.42 30 2.A 1169 ? 1 +ATOM C CG2 THR 2.A 1 30 . 60.092 -16.312 27.575 1.00 73.19 30 2.A 1170 ? 1 +ATOM N N GLY 2.A 1 31 . 56.744 -18.156 25.606 1.00 29.88 31 2.A 1171 ? 1 +ATOM C CA GLY 2.A 1 31 . 55.718 -18.956 24.967 1.00 24.30 31 2.A 1172 ? 1 +ATOM C C GLY 2.A 1 31 . 55.418 -18.480 23.579 1.00 26.94 31 2.A 1173 ? 1 +ATOM O O GLY 2.A 1 31 . 56.197 -17.718 22.995 1.00 20.91 31 2.A 1174 ? 1 +ATOM N N THR 2.A 1 32 . 54.321 -19.034 23.039 1.00 34.95 32 2.A 1175 ? 1 +ATOM C CA THR 2.A 1 32 . 53.895 -18.761 21.668 1.00 28.62 32 2.A 1176 ? 1 +ATOM C C THR 2.A 1 32 . 52.418 -18.725 21.547 1.00 25.90 32 2.A 1177 ? 1 +ATOM O O THR 2.A 1 32 . 51.738 -19.524 22.173 1.00 28.48 32 2.A 1178 ? 1 +ATOM C CB THR 2.A 1 32 . 54.479 -19.714 20.627 1.00 20.36 32 2.A 1179 ? 1 +ATOM O OG1 THR 2.A 1 32 . 53.740 -20.957 20.563 1.00 18.82 32 2.A 1180 ? 1 +ATOM C CG2 THR 2.A 1 32 . 55.977 -19.874 20.901 1.00 4.00 32 2.A 1181 ? 1 +ATOM N N TYR 2.A 1 33 . 51.962 -17.767 20.747 1.00 23.41 33 2.A 1182 ? 1 +ATOM C CA TYR 2.A 1 33 . 50.557 -17.508 20.582 1.00 33.40 33 2.A 1183 ? 1 +ATOM C C TYR 2.A 1 33 . 50.133 -17.825 19.206 1.00 27.52 33 2.A 1184 ? 1 +ATOM O O TYR 2.A 1 33 . 50.914 -17.568 18.306 1.00 26.44 33 2.A 1185 ? 1 +ATOM C CB TYR 2.A 1 33 . 50.213 -16.028 20.866 1.00 40.37 33 2.A 1186 ? 1 +ATOM C CG TYR 2.A 1 33 . 48.795 -15.789 21.344 1.00 20.90 33 2.A 1187 ? 1 +ATOM C CD1 TYR 2.A 1 33 . 48.508 -15.815 22.704 1.00 12.90 33 2.A 1188 ? 1 +ATOM C CD2 TYR 2.A 1 33 . 47.749 -15.536 20.451 1.00 18.25 33 2.A 1189 ? 1 +ATOM C CE1 TYR 2.A 1 33 . 47.231 -15.514 23.173 1.00 7.61 33 2.A 1190 ? 1 +ATOM C CE2 TYR 2.A 1 33 . 46.450 -15.295 20.899 1.00 6.81 33 2.A 1191 ? 1 +ATOM C CZ TYR 2.A 1 33 . 46.194 -15.329 22.271 1.00 12.27 33 2.A 1192 ? 1 +ATOM O OH TYR 2.A 1 33 . 44.940 -15.145 22.777 1.00 27.87 33 2.A 1193 ? 1 +ATOM N N THR 2.A 1 34 . 48.931 -18.423 19.088 1.00 18.97 34 2.A 1194 ? 1 +ATOM C CA THR 2.A 1 34 . 48.373 -18.744 17.808 1.00 37.63 34 2.A 1195 ? 1 +ATOM C C THR 2.A 1 34 . 47.027 -18.139 17.853 1.00 32.92 34 2.A 1196 ? 1 +ATOM O O THR 2.A 1 34 . 46.154 -18.732 18.421 1.00 37.81 34 2.A 1197 ? 1 +ATOM C CB THR 2.A 1 34 . 48.289 -20.261 17.352 1.00 53.98 34 2.A 1198 ? 1 +ATOM O OG1 THR 2.A 1 34 . 49.336 -21.090 17.857 1.00 30.23 34 2.A 1199 ? 1 +ATOM C CG2 THR 2.A 1 34 . 48.328 -20.386 15.821 1.00 13.81 34 2.A 1200 ? 1 +ATOM N N THR 2.A 1 35 . 46.910 -16.922 17.354 1.00 21.21 35 2.A 1201 ? 1 +ATOM C CA THR 2.A 1 35 . 45.648 -16.275 17.337 1.00 11.82 35 2.A 1202 ? 1 +ATOM C C THR 2.A 1 35 . 44.823 -16.792 16.160 1.00 19.27 35 2.A 1203 ? 1 +ATOM O O THR 2.A 1 35 . 45.322 -16.995 15.056 1.00 40.92 35 2.A 1204 ? 1 +ATOM C CB THR 2.A 1 35 . 45.803 -14.779 17.164 1.00 4.00 35 2.A 1205 ? 1 +ATOM O OG1 THR 2.A 1 35 . 44.500 -14.258 17.399 1.00 4.00 35 2.A 1206 ? 1 +ATOM C CG2 THR 2.A 1 35 . 46.205 -14.544 15.697 1.00 12.19 35 2.A 1207 ? 1 +ATOM N N ALA 2.A 1 36 . 43.551 -16.902 16.399 1.00 14.34 36 2.A 1208 ? 1 +ATOM C CA ALA 2.A 1 36 . 42.526 -17.390 15.492 1.00 19.45 36 2.A 1209 ? 1 +ATOM C C ALA 2.A 1 36 . 41.710 -16.302 14.826 1.00 23.12 36 2.A 1210 ? 1 +ATOM O O ALA 2.A 1 36 . 40.828 -16.601 14.019 1.00 25.51 36 2.A 1211 ? 1 +ATOM C CB ALA 2.A 1 36 . 41.513 -18.238 16.239 1.00 8.83 36 2.A 1212 ? 1 +ATOM N N VAL 2.A 1 37 . 41.944 -15.073 15.242 1.00 20.99 37 2.A 1213 ? 1 +ATOM C CA VAL 2.A 1 37 . 41.326 -13.889 14.672 1.00 8.49 37 2.A 1214 ? 1 +ATOM C C VAL 2.A 1 37 . 42.432 -12.865 14.644 1.00 19.07 37 2.A 1215 ? 1 +ATOM O O VAL 2.A 1 37 . 43.453 -13.029 15.329 1.00 17.17 37 2.A 1216 ? 1 +ATOM C CB VAL 2.A 1 37 . 40.148 -13.366 15.436 1.00 13.56 37 2.A 1217 ? 1 +ATOM C CG1 VAL 2.A 1 37 . 39.103 -14.437 15.526 1.00 5.02 37 2.A 1218 ? 1 +ATOM C CG2 VAL 2.A 1 37 . 40.617 -13.060 16.836 1.00 6.38 37 2.A 1219 ? 1 +ATOM N N THR 2.A 1 38 . 42.269 -11.896 13.753 1.00 29.51 38 2.A 1220 ? 1 +ATOM C CA THR 2.A 1 38 . 43.217 -10.807 13.532 1.00 26.88 38 2.A 1221 ? 1 +ATOM C C THR 2.A 1 38 . 42.419 -9.600 13.180 1.00 15.83 38 2.A 1222 ? 1 +ATOM O O THR 2.A 1 38 . 41.243 -9.686 12.906 1.00 17.89 38 2.A 1223 ? 1 +ATOM C CB THR 2.A 1 38 . 44.165 -11.088 12.372 1.00 25.62 38 2.A 1224 ? 1 +ATOM O OG1 THR 2.A 1 38 . 43.372 -11.580 11.317 1.00 54.65 38 2.A 1225 ? 1 +ATOM C CG2 THR 2.A 1 38 . 45.168 -12.156 12.786 0.00 53.51 38 2.A 1226 ? 1 +ATOM N N ALA 2.A 1 39 . 43.039 -8.478 13.265 1.00 19.18 39 2.A 1227 ? 1 +ATOM C CA ALA 2.A 1 39 . 42.367 -7.226 12.991 1.00 19.26 39 2.A 1228 ? 1 +ATOM C C ALA 2.A 1 39 . 43.064 -6.699 11.793 1.00 28.70 39 2.A 1229 ? 1 +ATOM O O ALA 2.A 1 39 . 42.583 -5.834 11.124 1.00 43.43 39 2.A 1230 ? 1 +ATOM C CB ALA 2.A 1 39 . 42.511 -6.267 14.178 1.00 13.23 39 2.A 1231 ? 1 +ATOM N N THR 2.A 1 40 . 44.231 -7.280 11.581 1.00 26.99 40 2.A 1232 ? 1 +ATOM C CA THR 2.A 1 40 . 45.095 -7.048 10.473 1.00 14.91 40 2.A 1233 ? 1 +ATOM C C THR 2.A 1 40 . 44.715 -7.945 9.301 1.00 30.80 40 2.A 1234 ? 1 +ATOM O O THR 2.A 1 40 . 44.201 -9.055 9.427 1.00 38.59 40 2.A 1235 ? 1 +ATOM C CB THR 2.A 1 40 . 46.468 -7.445 10.920 1.00 12.21 40 2.A 1236 ? 1 +ATOM O OG1 THR 2.A 1 40 . 47.258 -6.293 10.809 1.00 51.26 40 2.A 1237 ? 1 +ATOM C CG2 THR 2.A 1 40 . 46.996 -8.605 10.089 1.00 33.17 40 2.A 1238 ? 1 +ATOM N N SER 2.A 1 41 . 44.911 -7.476 8.116 1.00 40.52 41 2.A 1239 ? 1 +ATOM C CA SER 2.A 1 41 . 44.517 -8.338 7.027 1.00 42.51 41 2.A 1240 ? 1 +ATOM C C SER 2.A 1 41 . 45.738 -9.064 6.590 1.00 43.54 41 2.A 1241 ? 1 +ATOM O O SER 2.A 1 41 . 46.229 -8.782 5.506 1.00 58.87 41 2.A 1242 ? 1 +ATOM C CB SER 2.A 1 41 . 44.027 -7.510 5.866 1.00 35.29 41 2.A 1243 ? 1 +ATOM O OG SER 2.A 1 41 . 44.961 -6.460 5.639 1.00 31.19 41 2.A 1244 ? 1 +ATOM N N ASN 2.A 1 42 . 46.296 -9.924 7.455 1.00 26.21 42 2.A 1245 ? 1 +ATOM C CA ASN 2.A 1 42 . 47.535 -10.647 7.090 1.00 18.49 42 2.A 1246 ? 1 +ATOM C C ASN 2.A 1 42 . 47.574 -12.111 7.476 1.00 26.16 42 2.A 1247 ? 1 +ATOM O O ASN 2.A 1 42 . 46.960 -12.485 8.434 1.00 43.88 42 2.A 1248 ? 1 +ATOM C CB ASN 2.A 1 42 . 48.807 -9.906 7.474 1.00 22.74 42 2.A 1249 ? 1 +ATOM C CG ASN 2.A 1 42 . 49.904 -9.841 6.396 1.00 90.00 42 2.A 1250 ? 1 +ATOM O OD1 ASN 2.A 1 42 . 50.072 -8.786 5.733 1.00 80.99 42 2.A 1251 ? 1 +ATOM N ND2 ASN 2.A 1 42 . 50.754 -10.891 6.330 1.00 78.81 42 2.A 1252 ? 1 +ATOM N N GLU 2.A 1 43 . 48.220 -12.979 6.711 1.00 30.46 43 2.A 1253 ? 1 +ATOM C CA GLU 2.A 1 43 . 48.162 -14.357 7.120 1.00 32.95 43 2.A 1254 ? 1 +ATOM C C GLU 2.A 1 43 . 48.796 -14.519 8.476 1.00 35.89 43 2.A 1255 ? 1 +ATOM O O GLU 2.A 1 43 . 49.940 -14.159 8.731 1.00 45.28 43 2.A 1256 ? 1 +ATOM C CB GLU 2.A 1 43 . 48.573 -15.406 6.083 1.00 30.59 43 2.A 1257 ? 1 +ATOM C CG GLU 2.A 1 43 . 49.989 -15.979 6.335 1.00 81.68 43 2.A 1258 ? 1 +ATOM C CD GLU 2.A 1 43 . 50.067 -17.472 6.200 1.00 82.73 43 2.A 1259 ? 1 +ATOM O OE1 GLU 2.A 1 43 . 48.889 -18.056 6.274 1.00 63.15 43 2.A 1260 ? 1 +ATOM O OE2 GLU 2.A 1 43 . 51.115 -18.078 6.069 0.00 57.05 43 2.A 1261 ? 1 +ATOM N N ILE 2.A 1 44 . 47.955 -14.984 9.360 1.00 30.16 44 2.A 1262 ? 1 +ATOM C CA ILE 2.A 1 44 . 48.234 -15.196 10.754 1.00 29.20 44 2.A 1263 ? 1 +ATOM C C ILE 2.A 1 44 . 49.398 -16.097 10.955 1.00 33.24 44 2.A 1264 ? 1 +ATOM O O ILE 2.A 1 44 . 49.452 -17.158 10.395 1.00 35.14 44 2.A 1265 ? 1 +ATOM C CB ILE 2.A 1 44 . 47.035 -15.918 11.410 1.00 39.85 44 2.A 1266 ? 1 +ATOM C CG1 ILE 2.A 1 44 . 45.836 -15.002 11.783 1.00 9.06 44 2.A 1267 ? 1 +ATOM C CG2 ILE 2.A 1 44 . 47.508 -16.736 12.613 1.00 8.47 44 2.A 1268 ? 1 +ATOM C CD1 ILE 2.A 1 44 . 44.449 -15.504 11.346 1.00 34.88 44 2.A 1269 ? 1 +ATOM N N LYS 2.A 1 45 . 50.291 -15.740 11.840 1.00 46.55 45 2.A 1270 ? 1 +ATOM C CA LYS 2.A 1 45 . 51.331 -16.690 12.125 1.00 42.19 45 2.A 1271 ? 1 +ATOM C C LYS 2.A 1 45 . 51.819 -16.704 13.587 1.00 38.45 45 2.A 1272 ? 1 +ATOM O O LYS 2.A 1 45 . 52.060 -15.669 14.196 1.00 44.37 45 2.A 1273 ? 1 +ATOM C CB LYS 2.A 1 45 . 52.441 -16.631 11.126 1.00 37.89 45 2.A 1274 ? 1 +ATOM C CG LYS 2.A 1 45 . 53.327 -15.431 11.376 1.00 42.51 45 2.A 1275 ? 1 +ATOM C CD LYS 2.A 1 45 . 54.399 -15.267 10.326 0.00 90.00 45 2.A 1276 ? 1 +ATOM C CE LYS 2.A 1 45 . 55.606 -16.139 10.607 0.00 27.99 45 2.A 1277 ? 1 +ATOM N NZ LYS 2.A 1 45 . 56.863 -15.536 10.147 0.00 27.99 45 2.A 1278 ? 1 +ATOM N N GLU 2.A 1 46 . 51.936 -17.915 14.119 1.00 36.87 46 2.A 1279 ? 1 +ATOM C CA GLU 2.A 1 46 . 52.447 -18.202 15.444 1.00 32.94 46 2.A 1280 ? 1 +ATOM C C GLU 2.A 1 46 . 53.547 -17.268 15.865 1.00 36.48 46 2.A 1281 ? 1 +ATOM O O GLU 2.A 1 46 . 54.643 -17.293 15.318 1.00 32.91 46 2.A 1282 ? 1 +ATOM C CB GLU 2.A 1 46 . 53.018 -19.614 15.480 1.00 22.13 46 2.A 1283 ? 1 +ATOM C CG GLU 2.A 1 46 . 53.099 -20.206 16.896 1.00 71.85 46 2.A 1284 ? 1 +ATOM C CD GLU 2.A 1 46 . 54.307 -21.083 17.052 1.00 48.06 46 2.A 1285 ? 1 +ATOM O OE1 GLU 2.A 1 46 . 55.438 -20.676 16.883 1.00 77.95 46 2.A 1286 ? 1 +ATOM O OE2 GLU 2.A 1 46 . 54.013 -22.340 17.255 1.00 72.84 46 2.A 1287 ? 1 +ATOM N N SER 2.A 1 47 . 53.207 -16.452 16.875 1.00 48.58 47 2.A 1288 ? 1 +ATOM C CA SER 2.A 1 47 . 54.069 -15.443 17.501 1.00 32.61 47 2.A 1289 ? 1 +ATOM C C SER 2.A 1 47 . 54.433 -15.770 18.968 1.00 32.78 47 2.A 1290 ? 1 +ATOM O O SER 2.A 1 47 . 53.759 -16.494 19.734 1.00 24.10 47 2.A 1291 ? 1 +ATOM C CB SER 2.A 1 47 . 53.502 -14.032 17.402 1.00 7.77 47 2.A 1292 ? 1 +ATOM O OG SER 2.A 1 47 . 52.646 -13.887 16.285 1.00 47.59 47 2.A 1293 ? 1 +ATOM N N PRO 2.A 1 48 . 55.521 -15.169 19.342 1.00 30.59 48 2.A 1294 ? 1 +ATOM C CA PRO 2.A 1 48 . 56.131 -15.270 20.650 1.00 36.20 48 2.A 1295 ? 1 +ATOM C C PRO 2.A 1 48 . 55.555 -14.275 21.657 1.00 39.73 48 2.A 1296 ? 1 +ATOM O O PRO 2.A 1 48 . 55.341 -13.087 21.333 1.00 37.42 48 2.A 1297 ? 1 +ATOM C CB PRO 2.A 1 48 . 57.587 -14.855 20.406 1.00 37.43 48 2.A 1298 ? 1 +ATOM C CG PRO 2.A 1 48 . 57.692 -14.302 18.990 1.00 29.77 48 2.A 1299 ? 1 +ATOM C CD PRO 2.A 1 48 . 56.306 -14.385 18.371 1.00 25.08 48 2.A 1300 ? 1 +ATOM N N LEU 2.A 1 49 . 55.366 -14.767 22.898 1.00 40.39 49 2.A 1301 ? 1 +ATOM C CA LEU 2.A 1 49 . 54.844 -13.981 24.011 1.00 26.16 49 2.A 1302 ? 1 +ATOM C C LEU 2.A 1 49 . 55.813 -14.101 25.119 1.00 27.17 49 2.A 1303 ? 1 +ATOM O O LEU 2.A 1 49 . 56.230 -15.188 25.401 1.00 42.61 49 2.A 1304 ? 1 +ATOM C CB LEU 2.A 1 49 . 53.477 -14.514 24.517 1.00 12.40 49 2.A 1305 ? 1 +ATOM C CG LEU 2.A 1 49 . 53.585 -15.936 25.010 1.00 6.27 49 2.A 1306 ? 1 +ATOM C CD1 LEU 2.A 1 49 . 53.855 -15.864 26.507 1.00 8.53 49 2.A 1307 ? 1 +ATOM C CD2 LEU 2.A 1 49 . 52.278 -16.703 24.798 1.00 9.34 49 2.A 1308 ? 1 +ATOM N N HIS 2.A 1 50 . 56.111 -13.003 25.755 1.00 28.41 50 2.A 1309 ? 1 +ATOM C CA HIS 2.A 1 50 . 57.036 -12.868 26.891 1.00 16.79 50 2.A 1310 ? 1 +ATOM C C HIS 2.A 1 50 . 56.320 -12.155 28.049 1.00 27.59 50 2.A 1311 ? 1 +ATOM O O HIS 2.A 1 50 . 55.792 -11.011 27.956 1.00 21.73 50 2.A 1312 ? 1 +ATOM C CB HIS 2.A 1 50 . 58.243 -12.058 26.352 1.00 5.50 50 2.A 1313 ? 1 +ATOM C CG HIS 2.A 1 50 . 59.510 -11.739 27.057 1.00 79.60 50 2.A 1314 ? 1 +ATOM N ND1 HIS 2.A 1 50 . 60.554 -12.637 27.117 1.00 87.03 50 2.A 1315 ? 1 +ATOM C CD2 HIS 2.A 1 50 . 59.967 -10.529 27.493 1.00 80.01 50 2.A 1316 ? 1 +ATOM C CE1 HIS 2.A 1 50 . 61.568 -11.994 27.715 1.00 90.00 50 2.A 1317 ? 1 +ATOM N NE2 HIS 2.A 1 50 . 61.247 -10.720 27.928 1.00 85.46 50 2.A 1318 ? 1 +ATOM N N GLY 2.A 1 51 . 56.309 -12.859 29.164 1.00 34.35 51 2.A 1319 ? 1 +ATOM C CA GLY 2.A 1 51 . 55.687 -12.321 30.331 1.00 34.63 51 2.A 1320 ? 1 +ATOM C C GLY 2.A 1 51 . 56.403 -12.575 31.659 1.00 36.50 51 2.A 1321 ? 1 +ATOM O O GLY 2.A 1 51 . 57.618 -12.812 31.836 1.00 32.32 51 2.A 1322 ? 1 +ATOM N N THR 2.A 1 52 . 55.572 -12.542 32.630 1.00 30.93 52 2.A 1323 ? 1 +ATOM C CA THR 2.A 1 52 . 56.051 -12.715 33.913 1.00 32.62 52 2.A 1324 ? 1 +ATOM C C THR 2.A 1 52 . 54.887 -13.000 34.793 1.00 35.64 52 2.A 1325 ? 1 +ATOM O O THR 2.A 1 52 . 53.757 -12.628 34.496 1.00 33.11 52 2.A 1326 ? 1 +ATOM C CB THR 2.A 1 52 . 56.680 -11.430 34.340 1.00 33.52 52 2.A 1327 ? 1 +ATOM O OG1 THR 2.A 1 52 . 57.576 -11.750 35.367 1.00 46.32 52 2.A 1328 ? 1 +ATOM C CG2 THR 2.A 1 52 . 55.556 -10.601 34.909 1.00 21.66 52 2.A 1329 ? 1 +ATOM N N GLU 2.A 1 53 . 55.171 -13.751 35.835 1.00 40.24 53 2.A 1330 ? 1 +ATOM C CA GLU 2.A 1 53 . 54.134 -14.135 36.737 1.00 39.76 53 2.A 1331 ? 1 +ATOM C C GLU 2.A 1 53 . 54.481 -13.643 38.109 1.00 45.20 53 2.A 1332 ? 1 +ATOM O O GLU 2.A 1 53 . 55.675 -13.536 38.434 1.00 51.01 53 2.A 1333 ? 1 +ATOM C CB GLU 2.A 1 53 . 53.962 -15.635 36.706 1.00 22.16 53 2.A 1334 ? 1 +ATOM C CG GLU 2.A 1 53 . 52.749 -16.085 37.504 1.00 24.10 53 2.A 1335 ? 1 +ATOM C CD GLU 2.A 1 53 . 52.973 -17.475 38.006 1.00 52.60 53 2.A 1336 ? 1 +ATOM O OE1 GLU 2.A 1 53 . 53.627 -17.448 39.130 1.00 86.88 53 2.A 1337 ? 1 +ATOM O OE2 GLU 2.A 1 53 . 52.689 -18.500 37.393 1.00 77.66 53 2.A 1338 ? 1 +ATOM N N ASN 2.A 1 54 . 53.453 -13.296 38.888 1.00 34.93 54 2.A 1339 ? 1 +ATOM C CA ASN 2.A 1 54 . 53.708 -12.777 40.215 1.00 29.44 54 2.A 1340 ? 1 +ATOM C C ASN 2.A 1 54 . 53.947 -13.854 41.268 1.00 45.33 54 2.A 1341 ? 1 +ATOM O O ASN 2.A 1 54 . 53.273 -14.911 41.323 1.00 39.05 54 2.A 1342 ? 1 +ATOM C CB ASN 2.A 1 54 . 52.743 -11.704 40.643 1.00 21.41 54 2.A 1343 ? 1 +ATOM C CG ASN 2.A 1 54 . 53.062 -11.251 42.013 1.00 23.92 54 2.A 1344 ? 1 +ATOM O OD1 ASN 2.A 1 54 . 54.230 -11.031 42.327 1.00 64.71 54 2.A 1345 ? 1 +ATOM N ND2 ASN 2.A 1 54 . 52.049 -11.281 42.862 1.00 60.14 54 2.A 1346 ? 1 +ATOM N N THR 2.A 1 55 . 55.002 -13.584 42.057 1.00 55.86 55 2.A 1347 ? 1 +ATOM C CA THR 2.A 1 55 . 55.527 -14.491 43.068 1.00 49.79 55 2.A 1348 ? 1 +ATOM C C THR 2.A 1 55 . 55.310 -13.979 44.458 1.00 47.64 55 2.A 1349 ? 1 +ATOM O O THR 2.A 1 55 . 55.434 -14.720 45.430 0.00 45.23 55 2.A 1350 ? 1 +ATOM C CB THR 2.A 1 55 . 57.026 -14.670 42.830 1.00 45.37 55 2.A 1351 ? 1 +ATOM O OG1 THR 2.A 1 55 . 57.571 -13.503 42.254 1.00 63.41 55 2.A 1352 ? 1 +ATOM C CG2 THR 2.A 1 55 . 57.267 -15.836 41.883 1.00 69.99 55 2.A 1353 ? 1 +ATOM N N ILE 2.A 1 56 . 54.994 -12.682 44.523 1.00 51.11 56 2.A 1354 ? 1 +ATOM C CA ILE 2.A 1 56 . 54.739 -12.002 45.786 1.00 45.94 56 2.A 1355 ? 1 +ATOM C C ILE 2.A 1 56 . 53.801 -12.818 46.621 1.00 45.68 56 2.A 1356 ? 1 +ATOM O O ILE 2.A 1 56 . 52.578 -12.709 46.540 0.00 41.19 56 2.A 1357 ? 1 +ATOM C CB ILE 2.A 1 56 . 54.338 -10.536 45.636 1.00 45.81 56 2.A 1358 ? 1 +ATOM C CG1 ILE 2.A 1 56 . 55.577 -9.679 45.593 1.00 13.25 56 2.A 1359 ? 1 +ATOM C CG2 ILE 2.A 1 56 . 53.424 -10.050 46.747 1.00 28.39 56 2.A 1360 ? 1 +ATOM C CD1 ILE 2.A 1 56 . 56.141 -9.534 44.182 0.00 27.99 56 2.A 1361 ? 1 +ATOM N N ASN 2.A 1 57 . 54.437 -13.669 47.419 1.00 60.89 57 2.A 1362 ? 1 +ATOM C CA ASN 2.A 1 57 . 53.744 -14.590 48.294 1.00 79.15 57 2.A 1363 ? 1 +ATOM C C ASN 2.A 1 57 . 53.212 -15.749 47.500 1.00 80.80 57 2.A 1364 ? 1 +ATOM O O ASN 2.A 1 57 . 52.579 -15.554 46.467 0.00 78.78 57 2.A 1365 ? 1 +ATOM C CB ASN 2.A 1 57 . 52.561 -13.942 49.045 1.00 84.60 57 2.A 1366 ? 1 +ATOM C CG ASN 2.A 1 57 . 52.895 -12.556 49.550 1.00 90.00 57 2.A 1367 ? 1 +ATOM O OD1 ASN 2.A 1 57 . 52.040 -11.862 50.098 1.00 69.65 57 2.A 1368 ? 1 +ATOM N ND2 ASN 2.A 1 57 . 54.142 -12.141 49.357 0.00 67.46 57 2.A 1369 ? 1 +ATOM N N LYS 2.A 1 58 . 53.469 -16.947 47.987 1.00 76.27 58 2.A 1370 ? 1 +ATOM C CA LYS 2.A 1 58 . 52.953 -18.107 47.330 1.00 71.68 58 2.A 1371 ? 1 +ATOM C C LYS 2.A 1 58 . 51.423 -18.044 47.288 1.00 73.43 58 2.A 1372 ? 1 +ATOM O O LYS 2.A 1 58 . 50.723 -18.593 48.140 0.00 70.94 58 2.A 1373 ? 1 +ATOM C CB LYS 2.A 1 58 . 53.459 -19.391 47.976 1.00 77.28 58 2.A 1374 ? 1 +ATOM C CG LYS 2.A 1 58 . 52.562 -20.605 47.768 1.00 90.00 58 2.A 1375 ? 1 +ATOM C CD LYS 2.A 1 58 . 52.879 -21.755 48.709 0.00 90.00 58 2.A 1376 ? 1 +ATOM C CE LYS 2.A 1 58 . 52.334 -23.085 48.216 0.00 89.43 58 2.A 1377 ? 1 +ATOM N NZ LYS 2.A 1 58 . 53.369 -23.947 47.630 0.00 27.99 58 2.A 1378 ? 1 +ATOM N N ARG 2.A 1 59 . 50.914 -17.332 46.276 1.00 75.47 59 2.A 1379 ? 1 +ATOM C CA ARG 2.A 1 59 . 49.497 -17.207 46.052 1.00 67.45 59 2.A 1380 ? 1 +ATOM C C ARG 2.A 1 59 . 49.083 -18.341 45.145 1.00 57.92 59 2.A 1381 ? 1 +ATOM O O ARG 2.A 1 59 . 49.665 -18.556 44.092 1.00 66.65 59 2.A 1382 ? 1 +ATOM C CB ARG 2.A 1 59 . 49.100 -15.835 45.489 1.00 70.88 59 2.A 1383 ? 1 +ATOM C CG ARG 2.A 1 59 . 49.492 -14.660 46.388 1.00 56.53 59 2.A 1384 ? 1 +ATOM C CD ARG 2.A 1 59 . 48.509 -14.374 47.544 1.00 82.96 59 2.A 1385 ? 1 +ATOM N NE ARG 2.A 1 59 . 47.657 -15.508 47.956 1.00 79.73 59 2.A 1386 ? 1 +ATOM C CZ ARG 2.A 1 59 . 46.318 -15.486 47.965 1.00 77.21 59 2.A 1387 ? 1 +ATOM N NH1 ARG 2.A 1 59 . 45.627 -14.416 47.590 0.00 75.57 59 2.A 1388 ? 1 +ATOM N NH2 ARG 2.A 1 59 . 45.655 -16.573 48.361 0.00 75.57 59 2.A 1389 ? 1 +ATOM N N THR 2.A 1 60 . 48.122 -19.112 45.573 1.00 51.66 60 2.A 1390 ? 1 +ATOM C CA THR 2.A 1 60 . 47.692 -20.204 44.751 1.00 54.74 60 2.A 1391 ? 1 +ATOM C C THR 2.A 1 60 . 46.965 -19.639 43.525 1.00 47.12 60 2.A 1392 ? 1 +ATOM O O THR 2.A 1 60 . 46.561 -20.370 42.622 0.00 46.06 60 2.A 1393 ? 1 +ATOM C CB THR 2.A 1 60 . 46.842 -21.149 45.606 1.00 62.81 60 2.A 1394 ? 1 +ATOM O OG1 THR 2.A 1 60 . 45.518 -21.195 45.111 0.00 45.52 60 2.A 1395 ? 1 +ATOM C CG2 THR 2.A 1 60 . 46.845 -20.631 47.042 1.00 45.62 60 2.A 1396 ? 1 +ATOM N N GLN 2.A 1 61 . 46.823 -18.287 43.524 1.00 35.94 61 2.A 1397 ? 1 +ATOM C CA GLN 2.A 1 61 . 46.177 -17.599 42.442 1.00 24.84 61 2.A 1398 ? 1 +ATOM C C GLN 2.A 1 61 . 46.784 -16.264 42.107 1.00 26.06 61 2.A 1399 ? 1 +ATOM O O GLN 2.A 1 61 . 46.165 -15.198 42.303 1.00 23.89 61 2.A 1400 ? 1 +ATOM C CB GLN 2.A 1 61 . 44.717 -17.391 42.741 1.00 13.87 61 2.A 1401 ? 1 +ATOM C CG GLN 2.A 1 61 . 44.007 -18.705 42.933 1.00 4.00 61 2.A 1402 ? 1 +ATOM C CD GLN 2.A 1 61 . 42.581 -18.390 43.291 1.00 4.79 61 2.A 1403 ? 1 +ATOM O OE1 GLN 2.A 1 61 . 41.668 -19.112 42.905 1.00 52.15 61 2.A 1404 ? 1 +ATOM N NE2 GLN 2.A 1 61 . 42.384 -17.313 44.043 1.00 46.61 61 2.A 1405 ? 1 +ATOM N N PRO 2.A 1 62 . 47.932 -16.360 41.476 1.00 22.10 62 2.A 1406 ? 1 +ATOM C CA PRO 2.A 1 62 . 48.746 -15.227 41.039 1.00 35.43 62 2.A 1407 ? 1 +ATOM C C PRO 2.A 1 62 . 48.189 -14.388 39.900 1.00 37.88 62 2.A 1408 ? 1 +ATOM O O PRO 2.A 1 62 . 47.302 -14.773 39.115 1.00 41.16 62 2.A 1409 ? 1 +ATOM C CB PRO 2.A 1 62 . 50.014 -15.841 40.465 1.00 21.54 62 2.A 1410 ? 1 +ATOM C CG PRO 2.A 1 62 . 49.517 -17.178 39.967 1.00 16.22 62 2.A 1411 ? 1 +ATOM C CD PRO 2.A 1 62 . 48.158 -17.501 40.606 1.00 4.00 62 2.A 1412 ? 1 +ATOM N N THR 2.A 1 63 . 48.826 -13.231 39.833 1.00 32.42 63 2.A 1413 ? 1 +ATOM C CA THR 2.A 1 63 . 48.613 -12.260 38.810 1.00 28.77 63 2.A 1414 ? 1 +ATOM C C THR 2.A 1 63 . 49.698 -12.434 37.736 1.00 34.32 63 2.A 1415 ? 1 +ATOM O O THR 2.A 1 63 . 50.839 -12.812 38.011 1.00 40.98 63 2.A 1416 ? 1 +ATOM C CB THR 2.A 1 63 . 48.482 -10.821 39.357 1.00 8.44 63 2.A 1417 ? 1 +ATOM O OG1 THR 2.A 1 63 . 49.681 -10.331 39.864 1.00 62.84 63 2.A 1418 ? 1 +ATOM C CG2 THR 2.A 1 63 . 47.434 -10.770 40.454 1.00 63.96 63 2.A 1419 ? 1 +ATOM N N PHE 2.A 1 64 . 49.304 -12.261 36.501 1.00 29.31 64 2.A 1420 ? 1 +ATOM C CA PHE 2.A 1 64 . 50.209 -12.440 35.419 1.00 19.28 64 2.A 1421 ? 1 +ATOM C C PHE 2.A 1 64 . 49.932 -11.427 34.315 1.00 20.21 64 2.A 1422 ? 1 +ATOM O O PHE 2.A 1 64 . 48.889 -10.766 34.230 1.00 14.17 64 2.A 1423 ? 1 +ATOM C CB PHE 2.A 1 64 . 50.063 -13.880 34.936 1.00 22.94 64 2.A 1424 ? 1 +ATOM C CG PHE 2.A 1 64 . 48.773 -14.140 34.184 1.00 31.23 64 2.A 1425 ? 1 +ATOM C CD1 PHE 2.A 1 64 . 48.621 -13.776 32.848 1.00 41.00 64 2.A 1426 ? 1 +ATOM C CD2 PHE 2.A 1 64 . 47.685 -14.768 34.792 1.00 34.03 64 2.A 1427 ? 1 +ATOM C CE1 PHE 2.A 1 64 . 47.422 -14.029 32.168 1.00 45.39 64 2.A 1428 ? 1 +ATOM C CE2 PHE 2.A 1 64 . 46.477 -15.038 34.131 1.00 17.74 64 2.A 1429 ? 1 +ATOM C CZ PHE 2.A 1 64 . 46.352 -14.680 32.790 1.00 24.98 64 2.A 1430 ? 1 +ATOM N N GLY 2.A 1 65 . 50.914 -11.310 33.475 1.00 30.75 65 2.A 1431 ? 1 +ATOM C CA GLY 2.A 1 65 . 50.907 -10.419 32.329 1.00 36.64 65 2.A 1432 ? 1 +ATOM C C GLY 2.A 1 65 . 51.938 -10.890 31.311 1.00 29.35 65 2.A 1433 ? 1 +ATOM O O GLY 2.A 1 65 . 52.921 -11.529 31.615 1.00 36.03 65 2.A 1434 ? 1 +ATOM N N PHE 2.A 1 66 . 51.700 -10.650 30.084 1.00 32.04 66 2.A 1435 ? 1 +ATOM C CA PHE 2.A 1 66 . 52.662 -11.082 29.110 1.00 34.24 66 2.A 1436 ? 1 +ATOM C C PHE 2.A 1 66 . 52.366 -10.258 27.920 1.00 27.94 66 2.A 1437 ? 1 +ATOM O O PHE 2.A 1 66 . 51.241 -9.694 27.882 1.00 13.31 66 2.A 1438 ? 1 +ATOM C CB PHE 2.A 1 66 . 52.609 -12.585 28.786 1.00 24.94 66 2.A 1439 ? 1 +ATOM C CG PHE 2.A 1 66 . 51.225 -13.066 28.334 1.00 5.10 66 2.A 1440 ? 1 +ATOM C CD1 PHE 2.A 1 66 . 50.805 -12.988 27.011 1.00 15.21 66 2.A 1441 ? 1 +ATOM C CD2 PHE 2.A 1 66 . 50.364 -13.718 29.213 1.00 8.17 66 2.A 1442 ? 1 +ATOM C CE1 PHE 2.A 1 66 . 49.562 -13.488 26.617 1.00 20.45 66 2.A 1443 ? 1 +ATOM C CE2 PHE 2.A 1 66 . 49.094 -14.189 28.868 1.00 4.14 66 2.A 1444 ? 1 +ATOM C CZ PHE 2.A 1 66 . 48.689 -14.064 27.545 1.00 17.62 66 2.A 1445 ? 1 +ATOM N N THR 2.A 1 67 . 53.377 -10.185 27.043 1.00 16.59 67 2.A 1446 ? 1 +ATOM C CA THR 2.A 1 67 . 53.296 -9.446 25.810 1.00 12.23 67 2.A 1447 ? 1 +ATOM C C THR 2.A 1 67 . 53.347 -10.320 24.580 1.00 16.16 67 2.A 1448 ? 1 +ATOM O O THR 2.A 1 67 . 54.167 -11.228 24.461 1.00 21.77 67 2.A 1449 ? 1 +ATOM C CB THR 2.A 1 67 . 54.505 -8.571 25.625 1.00 19.28 67 2.A 1450 ? 1 +ATOM O OG1 THR 2.A 1 67 . 54.749 -7.764 26.747 1.00 20.86 67 2.A 1451 ? 1 +ATOM C CG2 THR 2.A 1 67 . 54.251 -7.766 24.380 1.00 8.38 67 2.A 1452 ? 1 +ATOM N N VAL 2.A 1 68 . 52.571 -9.963 23.579 1.00 20.80 68 2.A 1453 ? 1 +ATOM C CA VAL 2.A 1 68 . 52.683 -10.726 22.367 1.00 22.11 68 2.A 1454 ? 1 +ATOM C C VAL 2.A 1 68 . 53.271 -9.896 21.245 1.00 24.84 68 2.A 1455 ? 1 +ATOM O O VAL 2.A 1 68 . 52.659 -8.875 20.947 1.00 19.47 68 2.A 1456 ? 1 +ATOM C CB VAL 2.A 1 68 . 51.383 -11.369 21.943 1.00 13.91 68 2.A 1457 ? 1 +ATOM C CG1 VAL 2.A 1 68 . 51.639 -12.146 20.668 1.00 24.84 68 2.A 1458 ? 1 +ATOM C CG2 VAL 2.A 1 68 . 50.985 -12.363 23.017 1.00 25.18 68 2.A 1459 ? 1 +ATOM N N ASN 2.A 1 69 . 54.474 -10.309 20.698 1.00 29.35 69 2.A 1460 ? 1 +ATOM C CA ASN 2.A 1 69 . 55.137 -9.670 19.514 1.00 35.08 69 2.A 1461 ? 1 +ATOM C C ASN 2.A 1 69 . 54.615 -10.421 18.304 1.00 33.65 69 2.A 1462 ? 1 +ATOM O O ASN 2.A 1 69 . 55.085 -11.538 18.002 1.00 21.61 69 2.A 1463 ? 1 +ATOM C CB ASN 2.A 1 69 . 56.708 -9.646 19.430 1.00 26.80 69 2.A 1464 ? 1 +ATOM C CG ASN 2.A 1 69 . 57.301 -8.732 18.324 1.00 73.18 69 2.A 1465 ? 1 +ATOM O OD1 ASN 2.A 1 69 . 58.460 -8.301 18.390 1.00 47.88 69 2.A 1466 ? 1 +ATOM N ND2 ASN 2.A 1 69 . 56.542 -8.466 17.256 1.00 56.75 69 2.A 1467 ? 1 +ATOM N N TRP 2.A 1 70 . 53.610 -9.803 17.671 1.00 28.35 70 2.A 1468 ? 1 +ATOM C CA TRP 2.A 1 70 . 52.919 -10.375 16.569 1.00 22.85 70 2.A 1469 ? 1 +ATOM C C TRP 2.A 1 70 . 53.905 -10.521 15.441 1.00 42.04 70 2.A 1470 ? 1 +ATOM O O TRP 2.A 1 70 . 54.708 -9.607 15.224 1.00 45.33 70 2.A 1471 ? 1 +ATOM C CB TRP 2.A 1 70 . 51.776 -9.443 16.229 1.00 13.48 70 2.A 1472 ? 1 +ATOM C CG TRP 2.A 1 70 . 50.654 -9.490 17.198 1.00 31.47 70 2.A 1473 ? 1 +ATOM C CD1 TRP 2.A 1 70 . 50.085 -8.393 17.688 1.00 31.96 70 2.A 1474 ? 1 +ATOM C CD2 TRP 2.A 1 70 . 49.953 -10.641 17.798 1.00 33.63 70 2.A 1475 ? 1 +ATOM N NE1 TRP 2.A 1 70 . 49.117 -8.753 18.585 1.00 39.86 70 2.A 1476 ? 1 +ATOM C CE2 TRP 2.A 1 70 . 48.952 -10.115 18.615 1.00 26.68 70 2.A 1477 ? 1 +ATOM C CE3 TRP 2.A 1 70 . 50.022 -12.041 17.686 1.00 33.30 70 2.A 1478 ? 1 +ATOM C CZ2 TRP 2.A 1 70 . 48.035 -10.918 19.315 1.00 24.55 70 2.A 1479 ? 1 +ATOM C CZ3 TRP 2.A 1 70 . 49.082 -12.831 18.339 1.00 29.78 70 2.A 1480 ? 1 +ATOM C CH2 TRP 2.A 1 70 . 48.128 -12.285 19.186 1.00 30.49 70 2.A 1481 ? 1 +ATOM N N LYS 2.A 1 71 . 53.900 -11.697 14.783 1.00 39.39 71 2.A 1482 ? 1 +ATOM C CA LYS 2.A 1 71 . 54.857 -11.928 13.732 1.00 32.80 71 2.A 1483 ? 1 +ATOM C C LYS 2.A 1 71 . 54.359 -11.487 12.393 1.00 27.40 71 2.A 1484 ? 1 +ATOM O O LYS 2.A 1 71 . 55.082 -11.148 11.485 1.00 30.93 71 2.A 1485 ? 1 +ATOM C CB LYS 2.A 1 71 . 55.485 -13.306 13.741 1.00 39.94 71 2.A 1486 ? 1 +ATOM C CG LYS 2.A 1 71 . 56.911 -13.156 14.200 1.00 39.42 71 2.A 1487 ? 1 +ATOM C CD LYS 2.A 1 71 . 57.177 -11.667 14.427 1.00 32.94 71 2.A 1488 ? 1 +ATOM C CE LYS 2.A 1 71 . 58.514 -11.401 15.086 1.00 52.97 71 2.A 1489 ? 1 +ATOM N NZ LYS 2.A 1 71 . 59.093 -12.611 15.710 1.00 75.68 71 2.A 1490 ? 1 +ATOM N N PHE 2.A 1 72 . 53.096 -11.386 12.319 1.00 24.61 72 2.A 1491 ? 1 +ATOM C CA PHE 2.A 1 72 . 52.505 -10.972 11.112 1.00 18.18 72 2.A 1492 ? 1 +ATOM C C PHE 2.A 1 72 . 51.977 -9.540 11.129 1.00 20.99 72 2.A 1493 ? 1 +ATOM O O PHE 2.A 1 72 . 51.434 -9.120 10.136 1.00 33.33 72 2.A 1494 ? 1 +ATOM C CB PHE 2.A 1 72 . 51.439 -12.018 10.703 1.00 30.18 72 2.A 1495 ? 1 +ATOM C CG PHE 2.A 1 72 . 50.388 -12.141 11.753 1.00 19.27 72 2.A 1496 ? 1 +ATOM C CD1 PHE 2.A 1 72 . 50.664 -12.831 12.934 1.00 16.39 72 2.A 1497 ? 1 +ATOM C CD2 PHE 2.A 1 72 . 49.175 -11.480 11.590 1.00 20.27 72 2.A 1498 ? 1 +ATOM C CE1 PHE 2.A 1 72 . 49.723 -12.837 13.956 1.00 14.15 72 2.A 1499 ? 1 +ATOM C CE2 PHE 2.A 1 72 . 48.189 -11.550 12.573 1.00 21.80 72 2.A 1500 ? 1 +ATOM C CZ PHE 2.A 1 72 . 48.495 -12.193 13.770 1.00 13.69 72 2.A 1501 ? 1 +ATOM N N SER 2.A 1 73 . 52.114 -8.739 12.205 1.00 26.28 73 2.A 1502 ? 1 +ATOM C CA SER 2.A 1 73 . 51.601 -7.348 12.135 1.00 18.48 73 2.A 1503 ? 1 +ATOM C C SER 2.A 1 73 . 52.482 -6.369 12.773 1.00 14.03 73 2.A 1504 ? 1 +ATOM O O SER 2.A 1 73 . 53.209 -6.712 13.661 1.00 27.98 73 2.A 1505 ? 1 +ATOM C CB SER 2.A 1 73 . 50.173 -7.129 12.632 1.00 28.46 73 2.A 1506 ? 1 +ATOM O OG SER 2.A 1 73 . 50.013 -7.550 13.964 1.00 11.65 73 2.A 1507 ? 1 +ATOM N N GLU 2.A 1 74 . 52.416 -5.127 12.382 1.00 20.13 74 2.A 1508 ? 1 +ATOM C CA GLU 2.A 1 74 . 53.272 -4.158 13.067 1.00 25.03 74 2.A 1509 ? 1 +ATOM C C GLU 2.A 1 74 . 52.712 -3.947 14.470 1.00 30.87 74 2.A 1510 ? 1 +ATOM O O GLU 2.A 1 74 . 53.125 -3.073 15.223 1.00 28.99 74 2.A 1511 ? 1 +ATOM C CB GLU 2.A 1 74 . 53.305 -2.785 12.347 1.00 19.25 74 2.A 1512 ? 1 +ATOM C CG GLU 2.A 1 74 . 52.991 -2.838 10.849 1.00 54.33 74 2.A 1513 ? 1 +ATOM C CD GLU 2.A 1 74 . 53.610 -1.717 10.059 1.00 51.55 74 2.A 1514 ? 1 +ATOM O OE1 GLU 2.A 1 74 . 53.014 -0.562 10.243 1.00 49.04 74 2.A 1515 ? 1 +ATOM O OE2 GLU 2.A 1 74 . 54.497 -1.890 9.243 1.00 57.14 74 2.A 1516 ? 1 +ATOM N N SER 2.A 1 75 . 51.706 -4.755 14.767 1.00 29.62 75 2.A 1517 ? 1 +ATOM C CA SER 2.A 1 75 . 50.955 -4.719 15.998 1.00 23.18 75 2.A 1518 ? 1 +ATOM C C SER 2.A 1 75 . 51.502 -5.471 17.226 1.00 21.18 75 2.A 1519 ? 1 +ATOM O O SER 2.A 1 75 . 52.099 -6.559 17.121 1.00 21.45 75 2.A 1520 ? 1 +ATOM C CB SER 2.A 1 75 . 49.588 -5.219 15.665 1.00 4.00 75 2.A 1521 ? 1 +ATOM O OG SER 2.A 1 75 . 48.699 -4.845 16.666 1.00 48.18 75 2.A 1522 ? 1 +ATOM N N THR 2.A 1 76 . 51.191 -4.881 18.401 1.00 19.91 76 2.A 1523 ? 1 +ATOM C CA THR 2.A 1 76 . 51.491 -5.419 19.763 1.00 22.40 76 2.A 1524 ? 1 +ATOM C C THR 2.A 1 76 . 50.281 -5.628 20.652 1.00 15.39 76 2.A 1525 ? 1 +ATOM O O THR 2.A 1 76 . 49.450 -4.736 20.816 1.00 22.34 76 2.A 1526 ? 1 +ATOM C CB THR 2.A 1 76 . 52.579 -4.725 20.640 1.00 4.00 76 2.A 1527 ? 1 +ATOM O OG1 THR 2.A 1 76 . 53.474 -3.983 19.853 1.00 47.96 76 2.A 1528 ? 1 +ATOM C CG2 THR 2.A 1 76 . 53.387 -5.810 21.331 1.00 45.22 76 2.A 1529 ? 1 +ATOM N N THR 2.A 1 77 . 50.253 -6.783 21.297 1.00 15.83 77 2.A 1530 ? 1 +ATOM C CA THR 2.A 1 77 . 49.216 -7.064 22.282 1.00 22.56 77 2.A 1531 ? 1 +ATOM C C THR 2.A 1 77 . 49.753 -7.318 23.690 1.00 28.14 77 2.A 1532 ? 1 +ATOM O O THR 2.A 1 77 . 50.822 -7.905 23.925 1.00 32.32 77 2.A 1533 ? 1 +ATOM C CB THR 2.A 1 77 . 48.322 -8.188 21.826 1.00 23.79 77 2.A 1534 ? 1 +ATOM O OG1 THR 2.A 1 77 . 47.883 -7.852 20.534 1.00 13.29 77 2.A 1535 ? 1 +ATOM C CG2 THR 2.A 1 77 . 47.145 -8.374 22.766 1.00 12.78 77 2.A 1536 ? 1 +ATOM N N VAL 2.A 1 78 . 48.998 -6.856 24.645 1.00 26.81 78 2.A 1537 ? 1 +ATOM C CA VAL 2.A 1 78 . 49.362 -7.088 26.025 1.00 13.14 78 2.A 1538 ? 1 +ATOM C C VAL 2.A 1 78 . 48.214 -7.715 26.767 1.00 18.33 78 2.A 1539 ? 1 +ATOM O O VAL 2.A 1 78 . 47.014 -7.331 26.599 1.00 17.84 78 2.A 1540 ? 1 +ATOM C CB VAL 2.A 1 78 . 49.829 -5.852 26.790 1.00 6.01 78 2.A 1541 ? 1 +ATOM C CG1 VAL 2.A 1 78 . 50.955 -5.196 26.043 1.00 26.50 78 2.A 1542 ? 1 +ATOM C CG2 VAL 2.A 1 78 . 48.726 -4.832 27.025 1.00 5.30 78 2.A 1543 ? 1 +ATOM N N PHE 2.A 1 79 . 48.596 -8.687 27.598 1.00 25.27 79 2.A 1544 ? 1 +ATOM C CA PHE 2.A 1 79 . 47.617 -9.338 28.455 1.00 32.63 79 2.A 1545 ? 1 +ATOM C C PHE 2.A 1 79 . 47.996 -9.301 29.929 1.00 20.55 79 2.A 1546 ? 1 +ATOM O O PHE 2.A 1 79 . 49.147 -9.442 30.357 1.00 13.99 79 2.A 1547 ? 1 +ATOM C CB PHE 2.A 1 79 . 47.294 -10.805 28.080 1.00 53.83 79 2.A 1548 ? 1 +ATOM C CG PHE 2.A 1 79 . 46.639 -11.139 26.733 1.00 25.58 79 2.A 1549 ? 1 +ATOM C CD1 PHE 2.A 1 79 . 47.295 -10.946 25.509 1.00 19.14 79 2.A 1550 ? 1 +ATOM C CD2 PHE 2.A 1 79 . 45.366 -11.716 26.738 1.00 5.36 79 2.A 1551 ? 1 +ATOM C CE1 PHE 2.A 1 79 . 46.682 -11.318 24.310 1.00 25.22 79 2.A 1552 ? 1 +ATOM C CE2 PHE 2.A 1 79 . 44.743 -12.068 25.544 1.00 11.16 79 2.A 1553 ? 1 +ATOM C CZ PHE 2.A 1 79 . 45.421 -11.921 24.336 1.00 12.19 79 2.A 1554 ? 1 +ATOM N N THR 2.A 1 80 . 46.977 -9.095 30.696 1.00 21.29 80 2.A 1555 ? 1 +ATOM C CA THR 2.A 1 80 . 47.107 -9.184 32.095 1.00 23.91 80 2.A 1556 ? 1 +ATOM C C THR 2.A 1 80 . 45.921 -9.859 32.678 1.00 24.42 80 2.A 1557 ? 1 +ATOM O O THR 2.A 1 80 . 44.833 -9.777 32.119 1.00 35.29 80 2.A 1558 ? 1 +ATOM C CB THR 2.A 1 80 . 47.549 -7.995 32.881 1.00 25.85 80 2.A 1559 ? 1 +ATOM O OG1 THR 2.A 1 80 . 47.682 -8.536 34.181 1.00 32.94 80 2.A 1560 ? 1 +ATOM C CG2 THR 2.A 1 80 . 46.400 -7.003 32.879 1.00 13.93 80 2.A 1561 ? 1 +ATOM N N GLY 2.A 1 81 . 46.148 -10.584 33.758 1.00 20.43 81 2.A 1562 ? 1 +ATOM C CA GLY 2.A 1 81 . 45.052 -11.328 34.340 1.00 22.40 81 2.A 1563 ? 1 +ATOM C C GLY 2.A 1 81 . 45.474 -12.116 35.561 1.00 27.06 81 2.A 1564 ? 1 +ATOM O O GLY 2.A 1 81 . 46.555 -11.927 36.107 1.00 32.31 81 2.A 1565 ? 1 +ATOM N N GLN 2.A 1 82 . 44.591 -12.989 35.975 1.00 21.20 82 2.A 1566 ? 1 +ATOM C CA GLN 2.A 1 82 . 44.803 -13.806 37.125 1.00 23.89 82 2.A 1567 ? 1 +ATOM C C GLN 2.A 1 82 . 44.394 -15.253 36.868 1.00 44.29 82 2.A 1568 ? 1 +ATOM O O GLN 2.A 1 82 . 43.366 -15.586 36.192 1.00 42.46 82 2.A 1569 ? 1 +ATOM C CB GLN 2.A 1 82 . 44.022 -13.270 38.316 1.00 12.15 82 2.A 1570 ? 1 +ATOM C CG GLN 2.A 1 82 . 44.600 -13.773 39.649 1.00 10.50 82 2.A 1571 ? 1 +ATOM C CD GLN 2.A 1 82 . 43.864 -13.102 40.764 1.00 8.28 82 2.A 1572 ? 1 +ATOM O OE1 GLN 2.A 1 82 . 42.675 -12.735 40.590 1.00 41.94 82 2.A 1573 ? 1 +ATOM N NE2 GLN 2.A 1 82 . 44.488 -13.070 41.951 1.00 49.47 82 2.A 1574 ? 1 +ATOM N N CYS 2.A 1 83 . 45.235 -16.128 37.417 1.00 39.95 83 2.A 1575 ? 1 +ATOM C CA CYS 2.A 1 83 . 44.984 -17.532 37.296 1.00 37.61 83 2.A 1576 ? 1 +ATOM C C CYS 2.A 1 83 . 44.126 -17.936 38.476 1.00 35.69 83 2.A 1577 ? 1 +ATOM O O CYS 2.A 1 83 . 44.486 -17.736 39.619 1.00 47.56 83 2.A 1578 ? 1 +ATOM C CB CYS 2.A 1 83 . 46.311 -18.282 37.288 1.00 44.32 83 2.A 1579 ? 1 +ATOM S SG CYS 2.A 1 83 . 46.079 -20.029 36.884 1.00 47.86 83 2.A 1580 ? 1 +ATOM N N PHE 2.A 1 84 . 42.992 -18.501 38.193 1.00 28.28 84 2.A 1581 ? 1 +ATOM C CA PHE 2.A 1 84 . 42.057 -18.894 39.203 1.00 23.50 84 2.A 1582 ? 1 +ATOM C C PHE 2.A 1 84 . 41.776 -20.402 39.238 1.00 41.85 84 2.A 1583 ? 1 +ATOM O O PHE 2.A 1 84 . 41.766 -21.136 38.253 1.00 35.18 84 2.A 1584 ? 1 +ATOM C CB PHE 2.A 1 84 . 40.710 -18.229 38.997 1.00 8.36 84 2.A 1585 ? 1 +ATOM C CG PHE 2.A 1 84 . 40.679 -16.784 39.259 1.00 24.62 84 2.A 1586 ? 1 +ATOM C CD1 PHE 2.A 1 84 . 40.880 -15.821 38.270 1.00 40.62 84 2.A 1587 ? 1 +ATOM C CD2 PHE 2.A 1 84 . 40.236 -16.366 40.497 1.00 36.48 84 2.A 1588 ? 1 +ATOM C CE1 PHE 2.A 1 84 . 40.675 -14.464 38.537 1.00 36.45 84 2.A 1589 ? 1 +ATOM C CE2 PHE 2.A 1 84 . 40.083 -15.019 40.811 1.00 39.94 84 2.A 1590 ? 1 +ATOM C CZ PHE 2.A 1 84 . 40.335 -14.068 39.817 1.00 42.26 84 2.A 1591 ? 1 +ATOM N N ILE 2.A 1 85 . 41.512 -20.858 40.453 1.00 58.86 85 2.A 1592 ? 1 +ATOM C CA ILE 2.A 1 85 . 41.209 -22.242 40.697 1.00 52.57 85 2.A 1593 ? 1 +ATOM C C ILE 2.A 1 85 . 39.743 -22.364 41.043 1.00 55.53 85 2.A 1594 ? 1 +ATOM O O ILE 2.A 1 85 . 39.277 -22.045 42.145 1.00 48.68 85 2.A 1595 ? 1 +ATOM C CB ILE 2.A 1 85 . 42.050 -22.949 41.770 1.00 36.95 85 2.A 1596 ? 1 +ATOM C CG1 ILE 2.A 1 85 . 43.489 -23.334 41.378 1.00 12.59 85 2.A 1597 ? 1 +ATOM C CG2 ILE 2.A 1 85 . 41.294 -24.217 42.054 1.00 17.40 85 2.A 1598 ? 1 +ATOM C CD1 ILE 2.A 1 85 . 43.748 -23.246 39.877 0.00 76.54 85 2.A 1599 ? 1 +ATOM N N ASP 2.A 1 86 . 39.028 -22.808 40.040 1.00 70.53 86 2.A 1600 ? 1 +ATOM C CA ASP 2.A 1 86 . 37.604 -23.040 40.073 1.00 78.30 86 2.A 1601 ? 1 +ATOM C C ASP 2.A 1 86 . 37.155 -23.990 41.198 1.00 72.68 86 2.A 1602 ? 1 +ATOM O O ASP 2.A 1 86 . 37.972 -24.605 41.949 1.00 61.17 86 2.A 1603 ? 1 +ATOM C CB ASP 2.A 1 86 . 37.206 -23.666 38.706 1.00 85.30 86 2.A 1604 ? 1 +ATOM C CG ASP 2.A 1 86 . 35.941 -23.127 38.114 1.00 90.00 86 2.A 1605 ? 1 +ATOM O OD1 ASP 2.A 1 86 . 35.546 -22.005 38.686 1.00 90.00 86 2.A 1606 ? 1 +ATOM O OD2 ASP 2.A 1 86 . 35.305 -23.747 37.271 1.00 90.00 86 2.A 1607 ? 1 +ATOM N N ARG 2.A 1 87 . 35.809 -24.133 41.220 1.00 65.53 87 2.A 1608 ? 1 +ATOM C CA ARG 2.A 1 87 . 35.104 -25.014 42.106 0.00 58.68 87 2.A 1609 ? 1 +ATOM C C ARG 2.A 1 87 . 35.152 -26.394 41.491 0.00 59.68 87 2.A 1610 ? 1 +ATOM O O ARG 2.A 1 87 . 35.204 -27.402 42.191 0.00 60.14 87 2.A 1611 ? 1 +ATOM C CB ARG 2.A 1 87 . 33.671 -24.561 42.339 0.00 55.68 87 2.A 1612 ? 1 +ATOM C CG ARG 2.A 1 87 . 32.928 -24.264 41.045 0.00 58.60 87 2.A 1613 ? 1 +ATOM C CD ARG 2.A 1 87 . 31.485 -23.839 41.280 0.00 53.48 87 2.A 1614 ? 1 +ATOM N NE ARG 2.A 1 87 . 30.526 -24.913 41.037 0.00 51.26 87 2.A 1615 ? 1 +ATOM C CZ ARG 2.A 1 87 . 29.406 -25.081 41.733 0.00 46.40 87 2.A 1616 ? 1 +ATOM N NH1 ARG 2.A 1 87 . 29.067 -24.270 42.731 0.00 44.59 87 2.A 1617 ? 1 +ATOM N NH2 ARG 2.A 1 87 . 28.600 -26.093 41.422 0.00 44.59 87 2.A 1618 ? 1 +ATOM N N ASN 2.A 1 88 . 35.225 -26.426 40.157 1.00 61.75 88 2.A 1619 ? 1 +ATOM C CA ASN 2.A 1 88 . 35.369 -27.699 39.454 1.00 60.71 88 2.A 1620 ? 1 +ATOM C C ASN 2.A 1 88 . 36.794 -28.254 39.747 1.00 71.30 88 2.A 1621 ? 1 +ATOM O O ASN 2.A 1 88 . 37.143 -29.393 39.417 1.00 77.55 88 2.A 1622 ? 1 +ATOM C CB ASN 2.A 1 88 . 35.266 -27.521 37.923 0.00 56.07 88 2.A 1623 ? 1 +ATOM C CG ASN 2.A 1 88 . 33.882 -27.242 37.371 0.00 90.00 88 2.A 1624 ? 1 +ATOM O OD1 ASN 2.A 1 88 . 32.864 -27.447 38.048 0.00 27.99 88 2.A 1625 ? 1 +ATOM N ND2 ASN 2.A 1 88 . 33.840 -26.792 36.119 0.00 27.99 88 2.A 1626 ? 1 +ATOM N N GLY 2.A 1 89 . 37.665 -27.420 40.328 1.00 66.57 89 2.A 1627 ? 1 +ATOM C CA GLY 2.A 1 89 . 39.044 -27.823 40.558 1.00 59.59 89 2.A 1628 ? 1 +ATOM C C GLY 2.A 1 89 . 39.907 -27.434 39.354 1.00 52.80 89 2.A 1629 ? 1 +ATOM O O GLY 2.A 1 89 . 41.146 -27.644 39.317 1.00 52.73 89 2.A 1630 ? 1 +ATOM N N LYS 2.A 1 90 . 39.222 -26.803 38.388 1.00 47.51 90 2.A 1631 ? 1 +ATOM C CA LYS 2.A 1 90 . 39.816 -26.395 37.125 1.00 46.80 90 2.A 1632 ? 1 +ATOM C C LYS 2.A 1 90 . 40.399 -25.010 37.031 1.00 47.87 90 2.A 1633 ? 1 +ATOM O O LYS 2.A 1 90 . 39.801 -24.047 37.457 1.00 67.40 90 2.A 1634 ? 1 +ATOM C CB LYS 2.A 1 90 . 38.881 -26.623 35.958 1.00 44.43 90 2.A 1635 ? 1 +ATOM C CG LYS 2.A 1 90 . 37.448 -26.244 36.224 1.00 36.68 90 2.A 1636 ? 1 +ATOM C CD LYS 2.A 1 90 . 36.497 -26.960 35.275 0.00 60.90 90 2.A 1637 ? 1 +ATOM C CE LYS 2.A 1 90 . 36.454 -26.366 33.874 0.00 51.86 90 2.A 1638 ? 1 +ATOM N NZ LYS 2.A 1 90 . 35.086 -26.259 33.344 0.00 39.11 90 2.A 1639 ? 1 +ATOM N N GLU 2.A 1 91 . 41.533 -24.905 36.346 1.00 45.67 91 2.A 1640 ? 1 +ATOM C CA GLU 2.A 1 91 . 42.235 -23.633 36.073 1.00 42.58 91 2.A 1641 ? 1 +ATOM C C GLU 2.A 1 91 . 41.509 -22.634 35.132 1.00 45.99 91 2.A 1642 ? 1 +ATOM O O GLU 2.A 1 91 . 40.758 -22.983 34.186 1.00 45.88 91 2.A 1643 ? 1 +ATOM C CB GLU 2.A 1 91 . 43.652 -23.899 35.554 1.00 26.71 91 2.A 1644 ? 1 +ATOM C CG GLU 2.A 1 91 . 44.712 -23.854 36.649 1.00 90.00 91 2.A 1645 ? 1 +ATOM C CD GLU 2.A 1 91 . 45.724 -24.902 36.391 1.00 90.00 91 2.A 1646 ? 1 +ATOM O OE1 GLU 2.A 1 91 . 45.422 -25.959 35.847 1.00 64.84 91 2.A 1647 ? 1 +ATOM O OE2 GLU 2.A 1 91 . 46.955 -24.508 36.675 1.00 59.53 91 2.A 1648 ? 1 +ATOM N N VAL 2.A 1 92 . 41.770 -21.341 35.380 1.00 36.75 92 2.A 1649 ? 1 +ATOM C CA VAL 2.A 1 92 . 41.115 -20.314 34.593 1.00 26.64 92 2.A 1650 ? 1 +ATOM C C VAL 2.A 1 92 . 41.824 -18.993 34.534 1.00 31.71 92 2.A 1651 ? 1 +ATOM O O VAL 2.A 1 92 . 41.868 -18.173 35.456 1.00 38.01 92 2.A 1652 ? 1 +ATOM C CB VAL 2.A 1 92 . 39.665 -20.071 34.974 1.00 35.57 92 2.A 1653 ? 1 +ATOM C CG1 VAL 2.A 1 92 . 38.772 -20.101 33.757 1.00 51.81 92 2.A 1654 ? 1 +ATOM C CG2 VAL 2.A 1 92 . 39.174 -21.060 36.027 0.00 51.14 92 2.A 1655 ? 1 +ATOM N N LEU 2.A 1 93 . 42.347 -18.722 33.394 1.00 29.47 93 2.A 1656 ? 1 +ATOM C CA LEU 2.A 1 93 . 42.888 -17.429 33.250 1.00 18.73 93 2.A 1657 ? 1 +ATOM C C LEU 2.A 1 93 . 41.788 -16.460 32.868 1.00 13.53 93 2.A 1658 ? 1 +ATOM O O LEU 2.A 1 93 . 41.138 -16.613 31.822 1.00 18.03 93 2.A 1659 ? 1 +ATOM C CB LEU 2.A 1 93 . 43.796 -17.409 32.045 1.00 10.71 93 2.A 1660 ? 1 +ATOM C CG LEU 2.A 1 93 . 45.223 -17.853 32.361 1.00 40.65 93 2.A 1661 ? 1 +ATOM C CD1 LEU 2.A 1 93 . 45.285 -18.915 33.460 1.00 5.70 93 2.A 1662 ? 1 +ATOM C CD2 LEU 2.A 1 93 . 45.938 -18.458 31.152 1.00 12.39 93 2.A 1663 ? 1 +ATOM N N LYS 2.A 1 94 . 41.591 -15.502 33.713 1.00 24.89 94 2.A 1664 ? 1 +ATOM C CA LYS 2.A 1 94 . 40.678 -14.410 33.425 1.00 19.63 94 2.A 1665 ? 1 +ATOM C C LYS 2.A 1 94 . 41.565 -13.231 33.107 1.00 18.28 94 2.A 1666 ? 1 +ATOM O O LYS 2.A 1 94 . 42.166 -12.629 34.002 1.00 26.38 94 2.A 1667 ? 1 +ATOM C CB LYS 2.A 1 94 . 39.793 -14.123 34.628 1.00 17.39 94 2.A 1668 ? 1 +ATOM C CG LYS 2.A 1 94 . 38.824 -15.259 34.943 1.00 7.73 94 2.A 1669 ? 1 +ATOM C CD LYS 2.A 1 94 . 37.435 -14.762 35.341 1.00 14.02 94 2.A 1670 ? 1 +ATOM C CE LYS 2.A 1 94 . 36.529 -14.490 34.138 1.00 4.51 94 2.A 1671 ? 1 +ATOM N NZ LYS 2.A 1 94 . 36.190 -13.068 33.985 1.00 42.02 94 2.A 1672 ? 1 +ATOM N N THR 2.A 1 95 . 41.658 -12.938 31.844 1.00 21.81 95 2.A 1673 ? 1 +ATOM C CA THR 2.A 1 95 . 42.541 -11.879 31.390 1.00 15.86 95 2.A 1674 ? 1 +ATOM C C THR 2.A 1 95 . 41.759 -10.715 30.816 1.00 26.03 95 2.A 1675 ? 1 +ATOM O O THR 2.A 1 95 . 40.522 -10.701 30.840 1.00 41.79 95 2.A 1676 ? 1 +ATOM C CB THR 2.A 1 95 . 43.468 -12.426 30.315 1.00 14.68 95 2.A 1677 ? 1 +ATOM O OG1 THR 2.A 1 95 . 42.695 -13.040 29.297 1.00 21.86 95 2.A 1678 ? 1 +ATOM C CG2 THR 2.A 1 95 . 44.445 -13.474 30.851 1.00 11.49 95 2.A 1679 ? 1 +ATOM N N MET 2.A 1 96 . 42.551 -9.808 30.332 1.00 14.48 96 2.A 1680 ? 1 +ATOM C CA MET 2.A 1 96 . 42.116 -8.570 29.711 1.00 8.20 96 2.A 1681 ? 1 +ATOM C C MET 2.A 1 96 . 43.276 -8.106 28.873 1.00 9.59 96 2.A 1682 ? 1 +ATOM O O MET 2.A 1 96 . 44.437 -8.181 29.286 1.00 7.48 96 2.A 1683 ? 1 +ATOM C CB MET 2.A 1 96 . 41.803 -7.554 30.802 1.00 4.88 96 2.A 1684 ? 1 +ATOM C CG MET 2.A 1 96 . 40.931 -6.402 30.323 1.00 16.97 96 2.A 1685 ? 1 +ATOM S SD MET 2.A 1 96 . 39.594 -6.051 31.439 1.00 29.26 96 2.A 1686 ? 1 +ATOM C CE MET 2.A 1 96 . 38.385 -5.031 30.630 1.00 8.03 96 2.A 1687 ? 1 +ATOM N N TRP 2.A 1 97 . 43.006 -7.630 27.699 1.00 13.94 97 2.A 1688 ? 1 +ATOM C CA TRP 2.A 1 97 . 44.112 -7.251 26.850 1.00 21.53 97 2.A 1689 ? 1 +ATOM C C TRP 2.A 1 97 . 43.943 -5.929 26.245 1.00 13.74 97 2.A 1690 ? 1 +ATOM O O TRP 2.A 1 97 . 42.797 -5.500 26.190 1.00 8.08 97 2.A 1691 ? 1 +ATOM C CB TRP 2.A 1 97 . 44.279 -8.270 25.745 1.00 15.99 97 2.A 1692 ? 1 +ATOM C CG TRP 2.A 1 97 . 42.948 -8.615 25.131 1.00 9.77 97 2.A 1693 ? 1 +ATOM C CD1 TRP 2.A 1 97 . 42.162 -9.647 25.446 1.00 17.28 97 2.A 1694 ? 1 +ATOM C CD2 TRP 2.A 1 97 . 42.328 -7.861 24.121 1.00 8.18 97 2.A 1695 ? 1 +ATOM N NE1 TRP 2.A 1 97 . 41.008 -9.549 24.612 1.00 14.44 97 2.A 1696 ? 1 +ATOM C CE2 TRP 2.A 1 97 . 41.127 -8.493 23.840 1.00 12.01 97 2.A 1697 ? 1 +ATOM C CE3 TRP 2.A 1 97 . 42.678 -6.706 23.417 1.00 19.50 97 2.A 1698 ? 1 +ATOM C CZ2 TRP 2.A 1 97 . 40.232 -8.030 22.874 1.00 15.45 97 2.A 1699 ? 1 +ATOM C CZ3 TRP 2.A 1 97 . 41.772 -6.247 22.443 1.00 20.96 97 2.A 1700 ? 1 +ATOM C CH2 TRP 2.A 1 97 . 40.606 -6.879 22.185 1.00 20.68 97 2.A 1701 ? 1 +ATOM N N LEU 2.A 1 98 . 45.077 -5.301 25.845 1.00 22.91 98 2.A 1702 ? 1 +ATOM C CA LEU 2.A 1 98 . 45.152 -4.017 25.096 1.00 11.55 98 2.A 1703 ? 1 +ATOM C C LEU 2.A 1 98 . 45.949 -4.335 23.850 1.00 16.21 98 2.A 1704 ? 1 +ATOM O O LEU 2.A 1 98 . 46.912 -5.113 23.913 1.00 20.59 98 2.A 1705 ? 1 +ATOM C CB LEU 2.A 1 98 . 45.776 -2.772 25.707 1.00 11.51 98 2.A 1706 ? 1 +ATOM C CG LEU 2.A 1 98 . 45.411 -2.290 27.108 1.00 4.00 98 2.A 1707 ? 1 +ATOM C CD1 LEU 2.A 1 98 . 46.727 -1.806 27.715 1.00 4.00 98 2.A 1708 ? 1 +ATOM C CD2 LEU 2.A 1 98 . 44.610 -1.034 27.026 1.00 4.00 98 2.A 1709 ? 1 +ATOM N N LEU 2.A 1 99 . 45.493 -3.788 22.713 1.00 13.37 99 2.A 1710 ? 1 +ATOM C CA LEU 2.A 1 99 . 46.059 -4.073 21.394 1.00 10.82 99 2.A 1711 ? 1 +ATOM C C LEU 2.A 1 99 . 46.514 -2.828 20.674 1.00 8.92 99 2.A 1712 ? 1 +ATOM O O LEU 2.A 1 99 . 45.721 -2.082 20.182 1.00 20.00 99 2.A 1713 ? 1 +ATOM C CB LEU 2.A 1 99 . 45.015 -4.867 20.534 1.00 8.65 99 2.A 1714 ? 1 +ATOM C CG LEU 2.A 1 99 . 45.204 -4.996 18.995 1.00 18.11 99 2.A 1715 ? 1 +ATOM C CD1 LEU 2.A 1 99 . 46.235 -6.053 18.615 1.00 5.66 99 2.A 1716 ? 1 +ATOM C CD2 LEU 2.A 1 99 . 43.877 -5.457 18.421 1.00 20.53 99 2.A 1717 ? 1 +ATOM N N ARG 2.A 1 100 . 47.798 -2.623 20.534 1.00 10.08 100 2.A 1718 ? 1 +ATOM C CA ARG 2.A 1 100 . 48.113 -1.436 19.881 1.00 8.25 100 2.A 1719 ? 1 +ATOM C C ARG 2.A 1 100 . 48.351 -1.544 18.424 1.00 27.32 100 2.A 1720 ? 1 +ATOM O O ARG 2.A 1 100 . 48.956 -2.473 17.926 1.00 33.39 100 2.A 1721 ? 1 +ATOM C CB ARG 2.A 1 100 . 48.734 -0.339 20.680 1.00 4.00 100 2.A 1722 ? 1 +ATOM C CG ARG 2.A 1 100 . 50.121 -0.023 20.262 1.00 9.60 100 2.A 1723 ? 1 +ATOM C CD ARG 2.A 1 100 . 49.991 1.229 19.426 1.00 41.60 100 2.A 1724 ? 1 +ATOM N NE ARG 2.A 1 100 . 49.610 2.341 20.259 1.00 26.58 100 2.A 1725 ? 1 +ATOM C CZ ARG 2.A 1 100 . 49.676 3.637 19.916 1.00 15.04 100 2.A 1726 ? 1 +ATOM N NH1 ARG 2.A 1 100 . 50.000 4.059 18.717 1.00 20.14 100 2.A 1727 ? 1 +ATOM N NH2 ARG 2.A 1 100 . 49.394 4.577 20.791 1.00 15.99 100 2.A 1728 ? 1 +ATOM N N SER 2.A 1 101 . 47.786 -0.617 17.714 1.00 22.51 101 2.A 1729 ? 1 +ATOM C CA SER 2.A 1 101 . 47.956 -0.647 16.324 1.00 4.89 101 2.A 1730 ? 1 +ATOM C C SER 2.A 1 101 . 48.987 0.322 15.990 1.00 14.75 101 2.A 1731 ? 1 +ATOM O O SER 2.A 1 101 . 48.995 1.366 16.578 1.00 24.73 101 2.A 1732 ? 1 +ATOM C CB SER 2.A 1 101 . 46.721 -0.057 15.745 1.00 4.00 101 2.A 1733 ? 1 +ATOM O OG SER 2.A 1 101 . 45.920 -1.156 15.412 1.00 22.31 101 2.A 1734 ? 1 +ATOM N N SER 2.A 1 102 . 49.754 0.040 14.973 1.00 30.36 102 2.A 1735 ? 1 +ATOM C CA SER 2.A 1 102 . 50.754 0.974 14.504 1.00 27.48 102 2.A 1736 ? 1 +ATOM C C SER 2.A 1 102 . 50.067 2.108 13.769 1.00 35.81 102 2.A 1737 ? 1 +ATOM O O SER 2.A 1 102 . 49.177 1.837 12.977 1.00 33.38 102 2.A 1738 ? 1 +ATOM C CB SER 2.A 1 102 . 51.635 0.257 13.495 1.00 23.56 102 2.A 1739 ? 1 +ATOM O OG SER 2.A 1 102 . 52.561 1.188 12.984 1.00 42.78 102 2.A 1740 ? 1 +ATOM N N VAL 2.A 1 103 . 50.453 3.381 14.020 1.00 50.28 103 2.A 1741 ? 1 +ATOM C CA VAL 2.A 1 103 . 49.898 4.565 13.288 1.00 41.10 103 2.A 1742 ? 1 +ATOM C C VAL 2.A 1 103 . 51.082 5.386 12.666 1.00 31.43 103 2.A 1743 ? 1 +ATOM O O VAL 2.A 1 103 . 52.235 5.067 12.984 1.00 33.81 103 2.A 1744 ? 1 +ATOM C CB VAL 2.A 1 103 . 48.797 5.430 14.016 1.00 36.71 103 2.A 1745 ? 1 +ATOM C CG1 VAL 2.A 1 103 . 47.544 4.690 14.531 1.00 21.58 103 2.A 1746 ? 1 +ATOM C CG2 VAL 2.A 1 103 . 49.314 6.379 15.103 1.00 37.74 103 2.A 1747 ? 1 +ATOM N N ASN 2.A 1 104 . 50.870 6.391 11.756 1.00 27.04 104 2.A 1748 ? 1 +ATOM C CA ASN 2.A 1 104 . 52.041 7.165 11.274 1.00 40.83 104 2.A 1749 ? 1 +ATOM C C ASN 2.A 1 104 . 52.143 8.560 11.845 1.00 39.28 104 2.A 1750 ? 1 +ATOM O O ASN 2.A 1 104 . 53.043 9.304 11.507 1.00 40.07 104 2.A 1751 ? 1 +ATOM C CB ASN 2.A 1 104 . 52.493 7.115 9.798 1.00 51.34 104 2.A 1752 ? 1 +ATOM C CG ASN 2.A 1 104 . 53.977 7.485 9.649 1.00 90.00 104 2.A 1753 ? 1 +ATOM O OD1 ASN 2.A 1 104 . 54.361 8.293 8.780 1.00 69.36 104 2.A 1754 ? 1 +ATOM N ND2 ASN 2.A 1 104 . 54.815 6.970 10.556 1.00 66.10 104 2.A 1755 ? 1 +ATOM N N ASP 2.A 1 105 . 51.229 8.896 12.741 1.00 43.65 105 2.A 1756 ? 1 +ATOM C CA ASP 2.A 1 105 . 51.303 10.169 13.386 1.00 51.41 105 2.A 1757 ? 1 +ATOM C C ASP 2.A 1 105 . 50.862 10.248 14.858 1.00 41.92 105 2.A 1758 ? 1 +ATOM O O ASP 2.A 1 105 . 49.740 9.809 15.220 1.00 30.69 105 2.A 1759 ? 1 +ATOM C CB ASP 2.A 1 105 . 50.749 11.327 12.528 1.00 60.35 105 2.A 1760 ? 1 +ATOM C CG ASP 2.A 1 105 . 51.657 12.500 12.690 1.00 61.61 105 2.A 1761 ? 1 +ATOM O OD1 ASP 2.A 1 105 . 52.722 12.581 12.093 1.00 89.28 105 2.A 1762 ? 1 +ATOM O OD2 ASP 2.A 1 105 . 51.372 13.191 13.773 1.00 85.67 105 2.A 1763 ? 1 +ATOM N N ILE 2.A 1 106 . 51.709 10.935 15.670 1.00 30.82 106 2.A 1764 ? 1 +ATOM C CA ILE 2.A 1 106 . 51.377 11.182 17.069 1.00 31.51 106 2.A 1765 ? 1 +ATOM C C ILE 2.A 1 106 . 50.012 11.794 17.141 1.00 31.86 106 2.A 1766 ? 1 +ATOM O O ILE 2.A 1 106 . 49.365 11.792 18.186 1.00 52.04 106 2.A 1767 ? 1 +ATOM C CB ILE 2.A 1 106 . 52.310 12.131 17.800 1.00 29.19 106 2.A 1768 ? 1 +ATOM C CG1 ILE 2.A 1 106 . 53.024 12.960 16.758 1.00 31.18 106 2.A 1769 ? 1 +ATOM C CG2 ILE 2.A 1 106 . 53.318 11.412 18.708 1.00 27.18 106 2.A 1770 ? 1 +ATOM C CD1 ILE 2.A 1 106 . 54.337 13.520 17.284 1.00 90.00 106 2.A 1771 ? 1 +ATOM N N GLY 2.A 1 107 . 49.583 12.364 16.044 1.00 13.66 107 2.A 1772 ? 1 +ATOM C CA GLY 2.A 1 107 . 48.262 13.008 16.032 1.00 12.27 107 2.A 1773 ? 1 +ATOM C C GLY 2.A 1 107 . 47.152 12.026 15.725 1.00 19.95 107 2.A 1774 ? 1 +ATOM O O GLY 2.A 1 107 . 46.005 12.425 15.604 1.00 32.11 107 2.A 1775 ? 1 +ATOM N N ASP 2.A 1 108 . 47.486 10.742 15.555 1.00 17.66 108 2.A 1776 ? 1 +ATOM C CA ASP 2.A 1 108 . 46.449 9.745 15.277 1.00 20.08 108 2.A 1777 ? 1 +ATOM C C ASP 2.A 1 108 . 46.456 8.654 16.328 1.00 23.78 108 2.A 1778 ? 1 +ATOM O O ASP 2.A 1 108 . 45.705 7.726 16.237 1.00 24.35 108 2.A 1779 ? 1 +ATOM C CB ASP 2.A 1 108 . 46.742 8.976 14.005 1.00 15.55 108 2.A 1780 ? 1 +ATOM C CG ASP 2.A 1 108 . 46.368 9.543 12.679 1.00 42.27 108 2.A 1781 ? 1 +ATOM O OD1 ASP 2.A 1 108 . 45.214 10.225 12.638 1.00 28.23 108 2.A 1782 ? 1 +ATOM O OD2 ASP 2.A 1 108 . 47.013 9.189 11.708 1.00 32.11 108 2.A 1783 ? 1 +ATOM N N ASP 2.A 1 109 . 47.400 8.739 17.234 1.00 25.77 109 2.A 1784 ? 1 +ATOM C CA ASP 2.A 1 109 . 47.604 7.812 18.294 1.00 25.82 109 2.A 1785 ? 1 +ATOM C C ASP 2.A 1 109 . 46.347 7.510 19.126 1.00 25.30 109 2.A 1786 ? 1 +ATOM O O ASP 2.A 1 109 . 46.146 6.406 19.643 1.00 22.01 109 2.A 1787 ? 1 +ATOM C CB ASP 2.A 1 109 . 48.601 8.539 19.204 1.00 16.89 109 2.A 1788 ? 1 +ATOM C CG ASP 2.A 1 109 . 48.759 7.877 20.560 1.00 17.64 109 2.A 1789 ? 1 +ATOM O OD1 ASP 2.A 1 109 . 49.502 6.961 20.744 1.00 16.18 109 2.A 1790 ? 1 +ATOM O OD2 ASP 2.A 1 109 . 48.053 8.412 21.520 1.00 12.12 109 2.A 1791 ? 1 +ATOM N N TRP 2.A 1 110 . 45.544 8.557 19.338 1.00 19.63 110 2.A 1792 ? 1 +ATOM C CA TRP 2.A 1 110 . 44.292 8.511 20.130 1.00 15.52 110 2.A 1793 ? 1 +ATOM C C TRP 2.A 1 110 . 43.343 7.381 19.789 1.00 25.47 110 2.A 1794 ? 1 +ATOM O O TRP 2.A 1 110 . 42.342 7.155 20.483 1.00 31.31 110 2.A 1795 ? 1 +ATOM C CB TRP 2.A 1 110 . 43.484 9.830 20.040 1.00 9.77 110 2.A 1796 ? 1 +ATOM C CG TRP 2.A 1 110 . 42.652 10.031 18.772 1.00 27.99 110 2.A 1797 ? 1 +ATOM C CD1 TRP 2.A 1 110 . 42.980 10.887 17.776 1.00 20.03 110 2.A 1798 ? 1 +ATOM C CD2 TRP 2.A 1 110 . 41.393 9.404 18.350 1.00 28.63 110 2.A 1799 ? 1 +ATOM N NE1 TRP 2.A 1 110 . 42.057 10.816 16.758 1.00 17.39 110 2.A 1800 ? 1 +ATOM C CE2 TRP 2.A 1 110 . 41.086 9.938 17.059 1.00 17.20 110 2.A 1801 ? 1 +ATOM C CE3 TRP 2.A 1 110 . 40.510 8.441 18.910 1.00 32.21 110 2.A 1802 ? 1 +ATOM C CZ2 TRP 2.A 1 110 . 39.958 9.545 16.327 1.00 20.82 110 2.A 1803 ? 1 +ATOM C CZ3 TRP 2.A 1 110 . 39.367 8.074 18.206 1.00 27.40 110 2.A 1804 ? 1 +ATOM C CH2 TRP 2.A 1 110 . 39.108 8.622 16.927 1.00 28.86 110 2.A 1805 ? 1 +ATOM N N LYS 2.A 1 111 . 43.615 6.726 18.672 1.00 19.20 111 2.A 1806 ? 1 +ATOM C CA LYS 2.A 1 111 . 42.735 5.701 18.202 1.00 18.96 111 2.A 1807 ? 1 +ATOM C C LYS 2.A 1 111 . 43.462 4.460 18.019 1.00 14.33 111 2.A 1808 ? 1 +ATOM O O LYS 2.A 1 111 . 42.851 3.503 17.647 1.00 27.26 111 2.A 1809 ? 1 +ATOM C CB LYS 2.A 1 111 . 42.041 6.028 16.908 1.00 20.61 111 2.A 1810 ? 1 +ATOM C CG LYS 2.A 1 111 . 43.002 6.245 15.750 1.00 9.07 111 2.A 1811 ? 1 +ATOM C CD LYS 2.A 1 111 . 42.228 6.511 14.485 1.00 33.80 111 2.A 1812 ? 1 +ATOM C CE LYS 2.A 1 111 . 43.027 7.237 13.425 1.00 43.82 111 2.A 1813 ? 1 +ATOM N NZ LYS 2.A 1 111 . 42.187 8.061 12.529 1.00 71.46 111 2.A 1814 ? 1 +ATOM N N ALA 2.A 1 112 . 44.760 4.534 18.254 1.00 5.93 112 2.A 1815 ? 1 +ATOM C CA ALA 2.A 1 112 . 45.652 3.407 18.217 1.00 4.00 112 2.A 1816 ? 1 +ATOM C C ALA 2.A 1 112 . 45.331 2.254 19.168 1.00 10.38 112 2.A 1817 ? 1 +ATOM O O ALA 2.A 1 112 . 46.103 1.267 19.163 1.00 28.19 112 2.A 1818 ? 1 +ATOM C CB ALA 2.A 1 112 . 47.017 3.864 18.624 1.00 4.00 112 2.A 1819 ? 1 +ATOM N N THR 2.A 1 113 . 44.282 2.357 20.010 1.00 13.76 113 2.A 1820 ? 1 +ATOM C CA THR 2.A 1 113 . 44.084 1.310 21.011 1.00 9.96 113 2.A 1821 ? 1 +ATOM C C THR 2.A 1 113 . 42.687 0.885 21.361 1.00 14.78 113 2.A 1822 ? 1 +ATOM O O THR 2.A 1 113 . 41.859 1.698 21.816 1.00 24.66 113 2.A 1823 ? 1 +ATOM C CB THR 2.A 1 113 . 44.828 1.606 22.322 1.00 11.97 113 2.A 1824 ? 1 +ATOM O OG1 THR 2.A 1 113 . 46.150 2.075 22.110 1.00 33.26 113 2.A 1825 ? 1 +ATOM C CG2 THR 2.A 1 113 . 44.818 0.368 23.187 1.00 23.13 113 2.A 1826 ? 1 +ATOM N N ARG 2.A 1 114 . 42.567 -0.443 21.239 1.00 4.00 114 2.A 1827 ? 1 +ATOM C CA ARG 2.A 1 114 . 41.400 -1.302 21.472 1.00 26.92 114 2.A 1828 ? 1 +ATOM C C ARG 2.A 1 114 . 41.495 -2.083 22.833 1.00 26.11 114 2.A 1829 ? 1 +ATOM O O ARG 2.A 1 114 . 42.552 -2.337 23.407 1.00 15.19 114 2.A 1830 ? 1 +ATOM C CB ARG 2.A 1 114 . 41.251 -2.322 20.285 1.00 8.53 114 2.A 1831 ? 1 +ATOM C CG ARG 2.A 1 114 . 40.711 -1.700 18.997 1.00 43.57 114 2.A 1832 ? 1 +ATOM C CD ARG 2.A 1 114 . 41.447 -2.172 17.743 1.00 43.04 114 2.A 1833 ? 1 +ATOM N NE ARG 2.A 1 114 . 40.549 -2.715 16.724 1.00 35.16 114 2.A 1834 ? 1 +ATOM C CZ ARG 2.A 1 114 . 40.511 -2.311 15.452 1.00 36.07 114 2.A 1835 ? 1 +ATOM N NH1 ARG 2.A 1 114 . 41.297 -1.361 14.982 1.00 39.48 114 2.A 1836 ? 1 +ATOM N NH2 ARG 2.A 1 114 . 39.654 -2.889 14.616 1.00 48.68 114 2.A 1837 ? 1 +ATOM N N VAL 2.A 1 115 . 40.376 -2.531 23.352 1.00 16.84 115 2.A 1838 ? 1 +ATOM C CA VAL 2.A 1 115 . 40.481 -3.246 24.566 1.00 16.11 115 2.A 1839 ? 1 +ATOM C C VAL 2.A 1 115 . 39.430 -4.313 24.632 1.00 16.49 115 2.A 1840 ? 1 +ATOM O O VAL 2.A 1 115 . 38.323 -4.086 24.123 1.00 21.04 115 2.A 1841 ? 1 +ATOM C CB VAL 2.A 1 115 . 40.270 -2.256 25.718 1.00 29.56 115 2.A 1842 ? 1 +ATOM C CG1 VAL 2.A 1 115 . 38.841 -1.722 25.607 1.00 6.29 115 2.A 1843 ? 1 +ATOM C CG2 VAL 2.A 1 115 . 40.551 -2.892 27.106 1.00 4.00 115 2.A 1844 ? 1 +ATOM N N GLY 2.A 1 116 . 39.784 -5.437 25.321 1.00 16.60 116 2.A 1845 ? 1 +ATOM C CA GLY 2.A 1 116 . 38.845 -6.529 25.598 1.00 16.82 116 2.A 1846 ? 1 +ATOM C C GLY 2.A 1 116 . 39.315 -7.606 26.599 1.00 14.37 116 2.A 1847 ? 1 +ATOM O O GLY 2.A 1 116 . 40.387 -7.522 27.247 1.00 20.48 116 2.A 1848 ? 1 +ATOM N N ILE 2.A 1 117 . 38.512 -8.681 26.647 1.00 11.56 117 2.A 1849 ? 1 +ATOM C CA ILE 2.A 1 117 . 38.879 -9.854 27.405 1.00 20.21 117 2.A 1850 ? 1 +ATOM C C ILE 2.A 1 117 . 39.257 -11.033 26.556 1.00 17.02 117 2.A 1851 ? 1 +ATOM O O ILE 2.A 1 117 . 39.230 -11.019 25.318 1.00 39.24 117 2.A 1852 ? 1 +ATOM C CB ILE 2.A 1 117 . 37.843 -10.453 28.354 1.00 31.83 117 2.A 1853 ? 1 +ATOM C CG1 ILE 2.A 1 117 . 36.619 -10.914 27.694 1.00 12.99 117 2.A 1854 ? 1 +ATOM C CG2 ILE 2.A 1 117 . 37.390 -9.550 29.456 1.00 20.47 117 2.A 1855 ? 1 +ATOM C CD1 ILE 2.A 1 117 . 35.536 -10.399 28.609 1.00 41.31 117 2.A 1856 ? 1 +ATOM N N ASN 2.A 1 118 . 39.509 -12.072 27.338 1.00 4.64 118 2.A 1857 ? 1 +ATOM C CA ASN 2.A 1 118 . 39.800 -13.427 26.970 1.00 16.67 118 2.A 1858 ? 1 +ATOM C C ASN 2.A 1 118 . 39.841 -14.392 28.142 1.00 28.56 118 2.A 1859 ? 1 +ATOM O O ASN 2.A 1 118 . 40.419 -14.170 29.182 1.00 31.95 118 2.A 1860 ? 1 +ATOM C CB ASN 2.A 1 118 . 41.102 -13.575 26.200 1.00 22.48 118 2.A 1861 ? 1 +ATOM C CG ASN 2.A 1 118 . 40.879 -13.495 24.720 1.00 35.04 118 2.A 1862 ? 1 +ATOM O OD1 ASN 2.A 1 118 . 41.597 -12.753 24.079 1.00 20.67 118 2.A 1863 ? 1 +ATOM N ND2 ASN 2.A 1 118 . 39.799 -14.097 24.213 1.00 4.00 118 2.A 1864 ? 1 +ATOM N N ILE 2.A 1 119 . 39.303 -15.543 27.924 1.00 36.37 119 2.A 1865 ? 1 +ATOM C CA ILE 2.A 1 119 . 39.338 -16.561 28.930 1.00 29.02 119 2.A 1866 ? 1 +ATOM C C ILE 2.A 1 119 . 40.209 -17.724 28.495 1.00 22.86 119 2.A 1867 ? 1 +ATOM O O ILE 2.A 1 119 . 40.098 -18.303 27.416 1.00 28.10 119 2.A 1868 ? 1 +ATOM C CB ILE 2.A 1 119 . 37.903 -16.961 29.262 1.00 22.81 119 2.A 1869 ? 1 +ATOM C CG1 ILE 2.A 1 119 . 37.164 -15.656 29.439 1.00 23.78 119 2.A 1870 ? 1 +ATOM C CG2 ILE 2.A 1 119 . 37.789 -17.727 30.578 1.00 16.63 119 2.A 1871 ? 1 +ATOM C CD1 ILE 2.A 1 119 . 35.767 -15.827 30.019 1.00 13.11 119 2.A 1872 ? 1 +ATOM N N PHE 2.A 1 120 . 41.123 -18.087 29.314 1.00 21.80 120 2.A 1873 ? 1 +ATOM C CA PHE 2.A 1 120 . 41.857 -19.241 28.887 1.00 28.97 120 2.A 1874 ? 1 +ATOM C C PHE 2.A 1 120 . 41.571 -20.407 29.777 1.00 39.83 120 2.A 1875 ? 1 +ATOM O O PHE 2.A 1 120 . 41.303 -20.298 30.971 1.00 34.58 120 2.A 1876 ? 1 +ATOM C CB PHE 2.A 1 120 . 43.365 -19.083 28.693 1.00 24.13 120 2.A 1877 ? 1 +ATOM C CG PHE 2.A 1 120 . 43.706 -17.877 27.889 1.00 29.81 120 2.A 1878 ? 1 +ATOM C CD1 PHE 2.A 1 120 . 43.263 -16.601 28.255 1.00 24.01 120 2.A 1879 ? 1 +ATOM C CD2 PHE 2.A 1 120 . 44.430 -18.050 26.705 1.00 31.22 120 2.A 1880 ? 1 +ATOM C CE1 PHE 2.A 1 120 . 43.590 -15.501 27.456 1.00 20.73 120 2.A 1881 ? 1 +ATOM C CE2 PHE 2.A 1 120 . 44.786 -16.955 25.915 1.00 22.78 120 2.A 1882 ? 1 +ATOM C CZ PHE 2.A 1 120 . 44.331 -15.681 26.281 1.00 12.91 120 2.A 1883 ? 1 +ATOM N N THR 2.A 1 121 . 41.591 -21.539 29.143 1.00 54.18 121 2.A 1884 ? 1 +ATOM C CA THR 2.A 1 121 . 41.428 -22.777 29.825 1.00 49.47 121 2.A 1885 ? 1 +ATOM C C THR 2.A 1 121 . 42.500 -23.622 29.276 1.00 46.09 121 2.A 1886 ? 1 +ATOM O O THR 2.A 1 121 . 43.360 -23.099 28.576 1.00 39.27 121 2.A 1887 ? 1 +ATOM C CB THR 2.A 1 121 . 40.052 -23.453 29.797 1.00 35.90 121 2.A 1888 ? 1 +ATOM O OG1 THR 2.A 1 121 . 39.256 -22.861 28.814 1.00 60.49 121 2.A 1889 ? 1 +ATOM C CG2 THR 2.A 1 121 . 39.389 -23.334 31.166 0.00 57.72 121 2.A 1890 ? 1 +ATOM N N ARG 2.A 1 122 . 42.458 -24.891 29.633 1.00 57.26 122 2.A 1891 ? 1 +ATOM C CA ARG 2.A 1 122 . 43.483 -25.838 29.239 1.00 49.05 122 2.A 1892 ? 1 +ATOM C C ARG 2.A 1 122 . 43.018 -26.777 28.150 1.00 46.44 122 2.A 1893 ? 1 +ATOM O O ARG 2.A 1 122 . 41.808 -26.956 27.913 1.00 42.60 122 2.A 1894 ? 1 +ATOM C CB ARG 2.A 1 122 . 43.934 -26.617 30.470 1.00 33.04 122 2.A 1895 ? 1 +ATOM C CG ARG 2.A 1 122 . 44.548 -25.727 31.534 1.00 82.81 122 2.A 1896 ? 1 +ATOM C CD ARG 2.A 1 122 . 45.569 -26.448 32.395 1.00 12.32 122 2.A 1897 ? 1 +ATOM N NE ARG 2.A 1 122 . 46.966 -26.009 32.262 1.00 26.76 122 2.A 1898 ? 1 +ATOM C CZ ARG 2.A 1 122 . 47.833 -25.747 33.295 1.00 44.99 122 2.A 1899 ? 1 +ATOM N NH1 ARG 2.A 1 122 . 47.522 -25.846 34.591 1.00 51.81 122 2.A 1900 ? 1 +ATOM N NH2 ARG 2.A 1 122 . 49.091 -25.463 33.003 1.00 47.71 122 2.A 1901 ? 1 +ATOM N N LEU 2.A 1 123 . 43.981 -27.379 27.473 1.00 44.40 123 2.A 1902 ? 1 +ATOM C CA LEU 2.A 1 123 . 43.575 -28.349 26.492 1.00 55.26 123 2.A 1903 ? 1 +ATOM C C LEU 2.A 1 123 . 43.824 -29.728 27.061 1.00 63.44 123 2.A 1904 ? 1 +ATOM O O LEU 2.A 1 123 . 44.658 -29.851 27.954 1.00 73.88 123 2.A 1905 ? 1 +ATOM C CB LEU 2.A 1 123 . 44.290 -28.148 25.165 0.00 56.30 123 2.A 1906 ? 1 +ATOM C CG LEU 2.A 1 123 . 43.745 -26.937 24.440 1.00 30.40 123 2.A 1907 ? 1 +ATOM C CD1 LEU 2.A 1 123 . 44.635 -26.672 23.238 1.00 13.14 123 2.A 1908 ? 1 +ATOM C CD2 LEU 2.A 1 123 . 42.306 -27.211 24.011 1.00 14.20 123 2.A 1909 ? 1 +ATOM N N ARG 2.A 1 124 . 43.092 -30.744 26.592 1.00 51.24 124 2.A 1910 ? 1 +ATOM C CA ARG 2.A 1 124 . 43.313 -32.110 27.062 0.00 41.83 124 2.A 1911 ? 1 +ATOM C C ARG 2.A 1 124 . 44.513 -32.741 26.356 0.00 34.47 124 2.A 1912 ? 1 +ATOM O O ARG 2.A 1 124 . 45.113 -32.125 25.478 0.00 32.32 124 2.A 1913 ? 1 +ATOM C CB ARG 2.A 1 124 . 42.072 -32.993 26.961 0.00 40.79 124 2.A 1914 ? 1 +ATOM C CG ARG 2.A 1 124 . 41.392 -32.949 25.597 0.00 27.99 124 2.A 1915 ? 1 +ATOM C CD ARG 2.A 1 124 . 40.179 -33.870 25.509 0.00 27.99 124 2.A 1916 ? 1 +ATOM N NE ARG 2.A 1 124 . 40.516 -35.281 25.678 0.00 27.99 124 2.A 1917 ? 1 +ATOM C CZ ARG 2.A 1 124 . 40.027 -36.056 26.644 0.00 27.99 124 2.A 1918 ? 1 +ATOM N NH1 ARG 2.A 1 124 . 39.179 -35.592 27.559 0.00 27.99 124 2.A 1919 ? 1 +ATOM N NH2 ARG 2.A 1 124 . 40.406 -37.329 26.704 0.00 27.99 124 2.A 1920 ? 1 +ATOM N N THR 2.A 1 125 . 44.860 -33.970 26.746 0.00 31.08 125 2.A 1921 ? 1 +ATOM C CA THR 2.A 1 125 . 45.993 -34.683 26.168 0.00 29.13 125 2.A 1922 ? 1 +ATOM C C THR 2.A 1 125 . 47.318 -33.977 26.416 0.00 28.36 125 2.A 1923 ? 1 +ATOM O O THR 2.A 1 125 . 47.433 -32.784 26.060 0.00 28.15 125 2.A 1924 ? 1 +ATOM C CB THR 2.A 1 125 . 45.809 -35.018 24.674 0.00 28.74 125 2.A 1925 ? 1 +ATOM O OG1 THR 2.A 1 125 . 44.666 -35.831 24.497 0.00 27.99 125 2.A 1926 ? 1 +ATOM C CG2 THR 2.A 1 125 . 47.045 -35.742 24.150 0.00 27.99 125 2.A 1927 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.A 1 LYS 3 1.A 3 ? +1.A 1 CYS 4 1.A 4 ? +1.A 1 SER 5 1.A 5 ? +1.A 1 LEU 6 1.A 6 ? +1.A 1 THR 7 1.A 7 ? +1.A 1 GLY 8 1.A 8 ? +1.A 1 LYS 9 1.A 9 ? +1.A 1 TRP 10 1.A 10 ? +1.A 1 THR 11 1.A 11 ? +1.A 1 ASN 12 1.A 12 ? +1.A 1 ASP 13 1.A 13 ? +1.A 1 LEU 14 1.A 14 ? +1.A 1 GLY 15 1.A 15 ? +1.A 1 SER 16 1.A 16 ? +1.A 1 ASN 17 1.A 17 ? +1.A 1 MET 18 1.A 18 ? +1.A 1 THR 19 1.A 19 ? +1.A 1 ILE 20 1.A 20 ? +1.A 1 GLY 21 1.A 21 ? +1.A 1 ALA 22 1.A 22 ? +1.A 1 VAL 23 1.A 23 ? +1.A 1 ASN 24 1.A 24 ? +1.A 1 SER 25 1.A 25 ? +1.A 1 ARG 26 1.A 26 ? +1.A 1 GLY 27 1.A 27 ? +1.A 1 GLU 28 1.A 28 ? +1.A 1 PHE 29 1.A 29 ? +1.A 1 THR 30 1.A 30 ? +1.A 1 GLY 31 1.A 31 ? +1.A 1 THR 32 1.A 32 ? +1.A 1 TYR 33 1.A 33 ? +1.A 1 THR 34 1.A 34 ? +1.A 1 THR 35 1.A 35 ? +1.A 1 ALA 36 1.A 36 ? +1.A 1 VAL 37 1.A 37 ? +1.A 1 THR 38 1.A 38 ? +1.A 1 ALA 39 1.A 39 ? +1.A 1 THR 40 1.A 40 ? +1.A 1 SER 41 1.A 41 ? +1.A 1 ASN 42 1.A 42 ? +1.A 1 GLU 43 1.A 43 ? +1.A 1 ILE 44 1.A 44 ? +1.A 1 LYS 45 1.A 45 ? +1.A 1 GLU 46 1.A 46 ? +1.A 1 SER 47 1.A 47 ? +1.A 1 PRO 48 1.A 48 ? +1.A 1 LEU 49 1.A 49 ? +1.A 1 HIS 50 1.A 50 ? +1.A 1 GLY 51 1.A 51 ? +1.A 1 THR 52 1.A 52 ? +1.A 1 GLU 53 1.A 53 ? +1.A 1 ASN 54 1.A 54 ? +1.A 1 THR 55 1.A 55 ? +1.A 1 ILE 56 1.A 56 ? +1.A 1 ASN 57 1.A 57 ? +1.A 1 LYS 58 1.A 58 ? +1.A 1 ARG 59 1.A 59 ? +1.A 1 THR 60 1.A 60 ? +1.A 1 GLN 61 1.A 61 ? +1.A 1 PRO 62 1.A 62 ? +1.A 1 THR 63 1.A 63 ? +1.A 1 PHE 64 1.A 64 ? +1.A 1 GLY 65 1.A 65 ? +1.A 1 PHE 66 1.A 66 ? +1.A 1 THR 67 1.A 67 ? +1.A 1 VAL 68 1.A 68 ? +1.A 1 ASN 69 1.A 69 ? +1.A 1 TRP 70 1.A 70 ? +1.A 1 LYS 71 1.A 71 ? +1.A 1 PHE 72 1.A 72 ? +1.A 1 SER 73 1.A 73 ? +1.A 1 GLU 74 1.A 74 ? +1.A 1 SER 75 1.A 75 ? +1.A 1 THR 76 1.A 76 ? +1.A 1 THR 77 1.A 77 ? +1.A 1 VAL 78 1.A 78 ? +1.A 1 PHE 79 1.A 79 ? +1.A 1 THR 80 1.A 80 ? +1.A 1 GLY 81 1.A 81 ? +1.A 1 GLN 82 1.A 82 ? +1.A 1 CYS 83 1.A 83 ? +1.A 1 PHE 84 1.A 84 ? +1.A 1 ILE 85 1.A 85 ? +1.A 1 ASP 86 1.A 86 ? +1.A 1 ARG 87 1.A 87 ? +1.A 1 ASN 88 1.A 88 ? +1.A 1 GLY 89 1.A 89 ? +1.A 1 LYS 90 1.A 90 ? +1.A 1 GLU 91 1.A 91 ? +1.A 1 VAL 92 1.A 92 ? +1.A 1 LEU 93 1.A 93 ? +1.A 1 LYS 94 1.A 94 ? +1.A 1 THR 95 1.A 95 ? +1.A 1 MET 96 1.A 96 ? +1.A 1 TRP 97 1.A 97 ? +1.A 1 LEU 98 1.A 98 ? +1.A 1 LEU 99 1.A 99 ? +1.A 1 ARG 100 1.A 100 ? +1.A 1 SER 101 1.A 101 ? +1.A 1 SER 102 1.A 102 ? +1.A 1 VAL 103 1.A 103 ? +1.A 1 ASN 104 1.A 104 ? +1.A 1 ASP 105 1.A 105 ? +1.A 1 ILE 106 1.A 106 ? +1.A 1 GLY 107 1.A 107 ? +1.A 1 ASP 108 1.A 108 ? +1.A 1 ASP 109 1.A 109 ? +1.A 1 TRP 110 1.A 110 ? +1.A 1 LYS 111 1.A 111 ? +1.A 1 ALA 112 1.A 112 ? +1.A 1 THR 113 1.A 113 ? +1.A 1 ARG 114 1.A 114 ? +1.A 1 VAL 115 1.A 115 ? +1.A 1 GLY 116 1.A 116 ? +1.A 1 ILE 117 1.A 117 ? +1.A 1 ASN 118 1.A 118 ? +1.A 1 ILE 119 1.A 119 ? +1.A 1 PHE 120 1.A 120 ? +1.A 1 THR 121 1.A 121 ? +1.A 1 ARG 122 1.A 122 ? +1.A 1 LEU 123 1.A 123 ? +1.A 1 ARG 124 1.A 124 ? +1.A 1 THR 125 1.A 125 ? +2.A 1 LYS 3 2.A 3 ? +2.A 1 CYS 4 2.A 4 ? +2.A 1 SER 5 2.A 5 ? +2.A 1 LEU 6 2.A 6 ? +2.A 1 THR 7 2.A 7 ? +2.A 1 GLY 8 2.A 8 ? +2.A 1 LYS 9 2.A 9 ? +2.A 1 TRP 10 2.A 10 ? +2.A 1 THR 11 2.A 11 ? +2.A 1 ASN 12 2.A 12 ? +2.A 1 ASP 13 2.A 13 ? +2.A 1 LEU 14 2.A 14 ? +2.A 1 GLY 15 2.A 15 ? +2.A 1 SER 16 2.A 16 ? +2.A 1 ASN 17 2.A 17 ? +2.A 1 MET 18 2.A 18 ? +2.A 1 THR 19 2.A 19 ? +2.A 1 ILE 20 2.A 20 ? +2.A 1 GLY 21 2.A 21 ? +2.A 1 ALA 22 2.A 22 ? +2.A 1 VAL 23 2.A 23 ? +2.A 1 ASN 24 2.A 24 ? +2.A 1 SER 25 2.A 25 ? +2.A 1 ARG 26 2.A 26 ? +2.A 1 GLY 27 2.A 27 ? +2.A 1 GLU 28 2.A 28 ? +2.A 1 PHE 29 2.A 29 ? +2.A 1 THR 30 2.A 30 ? +2.A 1 GLY 31 2.A 31 ? +2.A 1 THR 32 2.A 32 ? +2.A 1 TYR 33 2.A 33 ? +2.A 1 THR 34 2.A 34 ? +2.A 1 THR 35 2.A 35 ? +2.A 1 ALA 36 2.A 36 ? +2.A 1 VAL 37 2.A 37 ? +2.A 1 THR 38 2.A 38 ? +2.A 1 ALA 39 2.A 39 ? +2.A 1 THR 40 2.A 40 ? +2.A 1 SER 41 2.A 41 ? +2.A 1 ASN 42 2.A 42 ? +2.A 1 GLU 43 2.A 43 ? +2.A 1 ILE 44 2.A 44 ? +2.A 1 LYS 45 2.A 45 ? +2.A 1 GLU 46 2.A 46 ? +2.A 1 SER 47 2.A 47 ? +2.A 1 PRO 48 2.A 48 ? +2.A 1 LEU 49 2.A 49 ? +2.A 1 HIS 50 2.A 50 ? +2.A 1 GLY 51 2.A 51 ? +2.A 1 THR 52 2.A 52 ? +2.A 1 GLU 53 2.A 53 ? +2.A 1 ASN 54 2.A 54 ? +2.A 1 THR 55 2.A 55 ? +2.A 1 ILE 56 2.A 56 ? +2.A 1 ASN 57 2.A 57 ? +2.A 1 LYS 58 2.A 58 ? +2.A 1 ARG 59 2.A 59 ? +2.A 1 THR 60 2.A 60 ? +2.A 1 GLN 61 2.A 61 ? +2.A 1 PRO 62 2.A 62 ? +2.A 1 THR 63 2.A 63 ? +2.A 1 PHE 64 2.A 64 ? +2.A 1 GLY 65 2.A 65 ? +2.A 1 PHE 66 2.A 66 ? +2.A 1 THR 67 2.A 67 ? +2.A 1 VAL 68 2.A 68 ? +2.A 1 ASN 69 2.A 69 ? +2.A 1 TRP 70 2.A 70 ? +2.A 1 LYS 71 2.A 71 ? +2.A 1 PHE 72 2.A 72 ? +2.A 1 SER 73 2.A 73 ? +2.A 1 GLU 74 2.A 74 ? +2.A 1 SER 75 2.A 75 ? +2.A 1 THR 76 2.A 76 ? +2.A 1 THR 77 2.A 77 ? +2.A 1 VAL 78 2.A 78 ? +2.A 1 PHE 79 2.A 79 ? +2.A 1 THR 80 2.A 80 ? +2.A 1 GLY 81 2.A 81 ? +2.A 1 GLN 82 2.A 82 ? +2.A 1 CYS 83 2.A 83 ? +2.A 1 PHE 84 2.A 84 ? +2.A 1 ILE 85 2.A 85 ? +2.A 1 ASP 86 2.A 86 ? +2.A 1 ARG 87 2.A 87 ? +2.A 1 ASN 88 2.A 88 ? +2.A 1 GLY 89 2.A 89 ? +2.A 1 LYS 90 2.A 90 ? +2.A 1 GLU 91 2.A 91 ? +2.A 1 VAL 92 2.A 92 ? +2.A 1 LEU 93 2.A 93 ? +2.A 1 LYS 94 2.A 94 ? +2.A 1 THR 95 2.A 95 ? +2.A 1 MET 96 2.A 96 ? +2.A 1 TRP 97 2.A 97 ? +2.A 1 LEU 98 2.A 98 ? +2.A 1 LEU 99 2.A 99 ? +2.A 1 ARG 100 2.A 100 ? +2.A 1 SER 101 2.A 101 ? +2.A 1 SER 102 2.A 102 ? +2.A 1 VAL 103 2.A 103 ? +2.A 1 ASN 104 2.A 104 ? +2.A 1 ASP 105 2.A 105 ? +2.A 1 ILE 106 2.A 106 ? +2.A 1 GLY 107 2.A 107 ? +2.A 1 ASP 108 2.A 108 ? +2.A 1 ASP 109 2.A 109 ? +2.A 1 TRP 110 2.A 110 ? +2.A 1 LYS 111 2.A 111 ? +2.A 1 ALA 112 2.A 112 ? +2.A 1 THR 113 2.A 113 ? +2.A 1 ARG 114 2.A 114 ? +2.A 1 VAL 115 2.A 115 ? +2.A 1 GLY 116 2.A 116 ? +2.A 1 ILE 117 2.A 117 ? +2.A 1 ASN 118 2.A 118 ? +2.A 1 ILE 119 2.A 119 ? +2.A 1 PHE 120 2.A 120 ? +2.A 1 THR 121 2.A 121 ? +2.A 1 ARG 122 2.A 122 ? +2.A 1 LEU 123 2.A 123 ? +2.A 1 ARG 124 2.A 124 ? +2.A 1 THR 125 2.A 125 ? +# diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/sequences.fasta b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/sequences.fasta new file mode 100644 index 000000000..f779a08fe --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/sequences.fasta @@ -0,0 +1,4 @@ +>1.A +ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE +>2.A +ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/system.cif b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/system.cif new file mode 100644 index 000000000..1cf020652 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A_2.A__1.D/system.cif @@ -0,0 +1,2408 @@ +data_1avd__1__1.A_2.A__1.D +loop_ +_entity.id +_entity.type +1 polymer +2 non-polymer +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ARG 2 n +1 LYS 3 n +1 CYS 4 n +1 SER 5 n +1 LEU 6 n +1 THR 7 n +1 GLY 8 n +1 LYS 9 n +1 TRP 10 n +1 THR 11 n +1 ASN 12 n +1 ASP 13 n +1 LEU 14 n +1 GLY 15 n +1 SER 16 n +1 ASN 17 n +1 MET 18 n +1 THR 19 n +1 ILE 20 n +1 GLY 21 n +1 ALA 22 n +1 VAL 23 n +1 ASN 24 n +1 SER 25 n +1 ARG 26 n +1 GLY 27 n +1 GLU 28 n +1 PHE 29 n +1 THR 30 n +1 GLY 31 n +1 THR 32 n +1 TYR 33 n +1 THR 34 n +1 THR 35 n +1 ALA 36 n +1 VAL 37 n +1 THR 38 n +1 ALA 39 n +1 THR 40 n +1 SER 41 n +1 ASN 42 n +1 GLU 43 n +1 ILE 44 n +1 LYS 45 n +1 GLU 46 n +1 SER 47 n +1 PRO 48 n +1 LEU 49 n +1 HIS 50 n +1 GLY 51 n +1 THR 52 n +1 GLU 53 n +1 ASN 54 n +1 THR 55 n +1 ILE 56 n +1 ASN 57 n +1 LYS 58 n +1 ARG 59 n +1 THR 60 n +1 GLN 61 n +1 PRO 62 n +1 THR 63 n +1 PHE 64 n +1 GLY 65 n +1 PHE 66 n +1 THR 67 n +1 VAL 68 n +1 ASN 69 n +1 TRP 70 n +1 LYS 71 n +1 PHE 72 n +1 SER 73 n +1 GLU 74 n +1 SER 75 n +1 THR 76 n +1 THR 77 n +1 VAL 78 n +1 PHE 79 n +1 THR 80 n +1 GLY 81 n +1 GLN 82 n +1 CYS 83 n +1 PHE 84 n +1 ILE 85 n +1 ASP 86 n +1 ARG 87 n +1 ASN 88 n +1 GLY 89 n +1 LYS 90 n +1 GLU 91 n +1 VAL 92 n +1 LEU 93 n +1 LYS 94 n +1 THR 95 n +1 MET 96 n +1 TRP 97 n +1 LEU 98 n +1 LEU 99 n +1 ARG 100 n +1 SER 101 n +1 SER 102 n +1 VAL 103 n +1 ASN 104 n +1 ASP 105 n +1 ILE 106 n +1 GLY 107 n +1 ASP 108 n +1 ASP 109 n +1 TRP 110 n +1 LYS 111 n +1 ALA 112 n +1 THR 113 n +1 ARG 114 n +1 VAL 115 n +1 GLY 116 n +1 ILE 117 n +1 ASN 118 n +1 ILE 119 n +1 PHE 120 n +1 THR 121 n +1 ARG 122 n +1 LEU 123 n +1 ARG 124 n +1 THR 125 n +1 GLN 126 n +1 LYS 127 n +1 GLU 128 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +BTN NON-POLYMER BIOTIN +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HIS "L-PEPTIDE LINKING" HISTIDINE +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.A 1 +2.A 1 +1.D 2 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N LYS 1.A 1 3 . 31.221 22.957 43.101 1.00 54.39 3 1.A 0 ? 1 +ATOM C CA LYS 1.A 1 3 . 31.828 24.118 42.476 1.00 49.68 3 1.A 1 ? 1 +ATOM C C LYS 1.A 1 3 . 31.979 23.854 41.021 0.00 48.07 3 1.A 2 ? 1 +ATOM O O LYS 1.A 1 3 . 31.496 24.598 40.166 0.00 48.08 3 1.A 3 ? 1 +ATOM C CB LYS 1.A 1 3 . 33.178 24.436 43.069 1.00 49.69 3 1.A 4 ? 1 +ATOM C CG LYS 1.A 1 3 . 33.279 25.867 43.567 1.00 29.38 3 1.A 5 ? 1 +ATOM C CD LYS 1.A 1 3 . 33.230 25.978 45.078 1.00 70.62 3 1.A 6 ? 1 +ATOM C CE LYS 1.A 1 3 . 33.639 27.363 45.543 0.00 27.99 3 1.A 7 ? 1 +ATOM N NZ LYS 1.A 1 3 . 34.000 27.411 46.965 0.00 27.99 3 1.A 8 ? 1 +ATOM N N CYS 1.A 1 4 . 32.675 22.766 40.785 0.00 46.16 4 1.A 9 ? 1 +ATOM C CA CYS 1.A 1 4 . 32.866 22.302 39.463 1.00 44.27 4 1.A 10 ? 1 +ATOM C C CYS 1.A 1 4 . 31.473 22.201 38.870 1.00 44.00 4 1.A 11 ? 1 +ATOM O O CYS 1.A 1 4 . 30.569 21.596 39.467 1.00 35.94 4 1.A 12 ? 1 +ATOM C CB CYS 1.A 1 4 . 33.581 20.929 39.510 1.00 41.30 4 1.A 13 ? 1 +ATOM S SG CYS 1.A 1 4 . 35.036 20.745 38.401 1.00 58.06 4 1.A 14 ? 1 +ATOM N N SER 1.A 1 5 . 31.265 22.893 37.746 1.00 50.19 5 1.A 15 ? 1 +ATOM C CA SER 1.A 1 5 . 29.987 22.853 37.026 1.00 50.05 5 1.A 16 ? 1 +ATOM C C SER 1.A 1 5 . 30.179 22.446 35.569 1.00 42.43 5 1.A 17 ? 1 +ATOM O O SER 1.A 1 5 . 31.008 22.995 34.856 1.00 42.37 5 1.A 18 ? 1 +ATOM C CB SER 1.A 1 5 . 29.151 24.125 37.105 1.00 58.12 5 1.A 19 ? 1 +ATOM O OG SER 1.A 1 5 . 27.853 23.862 36.564 1.00 56.55 5 1.A 20 ? 1 +ATOM N N LEU 1.A 1 6 . 29.366 21.502 35.147 1.00 37.95 6 1.A 21 ? 1 +ATOM C CA LEU 1.A 1 6 . 29.402 20.912 33.822 1.00 48.86 6 1.A 22 ? 1 +ATOM C C LEU 1.A 1 6 . 28.734 21.730 32.714 1.00 50.55 6 1.A 23 ? 1 +ATOM O O LEU 1.A 1 6 . 28.974 21.545 31.496 1.00 42.27 6 1.A 24 ? 1 +ATOM C CB LEU 1.A 1 6 . 28.691 19.544 33.912 1.00 53.17 6 1.A 25 ? 1 +ATOM C CG LEU 1.A 1 6 . 29.591 18.388 34.385 1.00 27.53 6 1.A 26 ? 1 +ATOM C CD1 LEU 1.A 1 6 . 29.111 17.054 33.819 1.00 81.94 6 1.A 27 ? 1 +ATOM C CD2 LEU 1.A 1 6 . 31.062 18.631 34.029 1.00 78.50 6 1.A 28 ? 1 +ATOM N N THR 1.A 1 7 . 27.834 22.587 33.168 1.00 48.49 7 1.A 29 ? 1 +ATOM C CA THR 1.A 1 7 . 27.035 23.414 32.300 1.00 32.73 7 1.A 30 ? 1 +ATOM C C THR 1.A 1 7 . 27.909 24.494 31.734 1.00 37.06 7 1.A 31 ? 1 +ATOM O O THR 1.A 1 7 . 28.662 25.141 32.470 1.00 44.48 7 1.A 32 ? 1 +ATOM C CB THR 1.A 1 7 . 25.905 23.914 33.148 1.00 21.29 7 1.A 33 ? 1 +ATOM O OG1 THR 1.A 1 7 . 24.647 23.989 32.504 1.00 48.03 7 1.A 34 ? 1 +ATOM C CG2 THR 1.A 1 7 . 26.324 25.196 33.837 1.00 65.41 7 1.A 35 ? 1 +ATOM N N GLY 1.A 1 8 . 27.944 24.538 30.403 1.00 38.03 8 1.A 36 ? 1 +ATOM C CA GLY 1.A 1 8 . 28.829 25.450 29.726 1.00 37.34 8 1.A 37 ? 1 +ATOM C C GLY 1.A 1 8 . 29.425 24.830 28.483 1.00 38.87 8 1.A 38 ? 1 +ATOM O O GLY 1.A 1 8 . 28.871 23.877 27.924 1.00 45.08 8 1.A 39 ? 1 +ATOM N N LYS 1.A 1 9 . 30.567 25.413 28.079 1.00 44.90 9 1.A 40 ? 1 +ATOM C CA LYS 1.A 1 9 . 31.290 25.091 26.852 1.00 43.48 9 1.A 41 ? 1 +ATOM C C LYS 1.A 1 9 . 32.719 24.709 27.091 1.00 35.84 9 1.A 42 ? 1 +ATOM O O LYS 1.A 1 9 . 33.565 25.551 27.539 1.00 26.58 9 1.A 43 ? 1 +ATOM C CB LYS 1.A 1 9 . 31.269 26.267 25.862 1.00 51.98 9 1.A 44 ? 1 +ATOM C CG LYS 1.A 1 9 . 29.931 26.531 25.194 0.00 55.84 9 1.A 45 ? 1 +ATOM C CD LYS 1.A 1 9 . 29.939 27.802 24.352 0.00 27.99 9 1.A 46 ? 1 +ATOM C CE LYS 1.A 1 9 . 31.042 27.823 23.303 0.00 27.99 9 1.A 47 ? 1 +ATOM N NZ LYS 1.A 1 9 . 31.479 29.184 22.954 0.00 27.99 9 1.A 48 ? 1 +ATOM N N TRP 1.A 1 10 . 32.998 23.437 26.741 1.00 32.74 10 1.A 49 ? 1 +ATOM C CA TRP 1.A 1 10 . 34.359 22.935 26.940 1.00 35.76 10 1.A 50 ? 1 +ATOM C C TRP 1.A 1 10 . 35.068 22.586 25.634 1.00 26.39 10 1.A 51 ? 1 +ATOM O O TRP 1.A 1 10 . 34.379 22.419 24.607 1.00 27.44 10 1.A 52 ? 1 +ATOM C CB TRP 1.A 1 10 . 34.390 21.725 27.936 1.00 32.24 10 1.A 53 ? 1 +ATOM C CG TRP 1.A 1 10 . 33.419 21.853 29.047 1.00 18.41 10 1.A 54 ? 1 +ATOM C CD1 TRP 1.A 1 10 . 32.075 21.733 28.968 1.00 29.03 10 1.A 55 ? 1 +ATOM C CD2 TRP 1.A 1 10 . 33.706 22.195 30.400 1.00 28.60 10 1.A 56 ? 1 +ATOM N NE1 TRP 1.A 1 10 . 31.500 21.928 30.213 1.00 32.55 10 1.A 57 ? 1 +ATOM C CE2 TRP 1.A 1 10 . 32.483 22.262 31.093 1.00 23.47 10 1.A 58 ? 1 +ATOM C CE3 TRP 1.A 1 10 . 34.890 22.449 31.100 1.00 41.23 10 1.A 59 ? 1 +ATOM C CZ2 TRP 1.A 1 10 . 32.437 22.539 32.451 1.00 35.03 10 1.A 60 ? 1 +ATOM C CZ3 TRP 1.A 1 10 . 34.835 22.795 32.452 1.00 33.19 10 1.A 61 ? 1 +ATOM C CH2 TRP 1.A 1 10 . 33.619 22.825 33.120 1.00 31.23 10 1.A 62 ? 1 +ATOM N N THR 1.A 1 11 . 36.411 22.423 25.750 1.00 21.35 11 1.A 63 ? 1 +ATOM C CA THR 1.A 1 11 . 37.347 21.971 24.719 1.00 32.99 11 1.A 64 ? 1 +ATOM C C THR 1.A 1 11 . 38.326 20.880 25.194 1.00 42.31 11 1.A 65 ? 1 +ATOM O O THR 1.A 1 11 . 38.787 20.896 26.345 1.00 55.37 11 1.A 66 ? 1 +ATOM C CB THR 1.A 1 11 . 38.141 23.157 24.137 1.00 42.06 11 1.A 67 ? 1 +ATOM O OG1 THR 1.A 1 11 . 37.327 23.723 23.143 1.00 63.77 11 1.A 68 ? 1 +ATOM C CG2 THR 1.A 1 11 . 39.463 22.723 23.500 1.00 48.19 11 1.A 69 ? 1 +ATOM N N ASN 1.A 1 12 . 38.706 19.997 24.247 1.00 29.82 12 1.A 70 ? 1 +ATOM C CA ASN 1.A 1 12 . 39.648 18.873 24.392 1.00 20.35 12 1.A 71 ? 1 +ATOM C C ASN 1.A 1 12 . 41.065 19.115 23.959 1.00 23.66 12 1.A 72 ? 1 +ATOM O O ASN 1.A 1 12 . 41.363 19.999 23.132 1.00 28.59 12 1.A 73 ? 1 +ATOM C CB ASN 1.A 1 12 . 39.286 17.800 23.347 1.00 24.45 12 1.A 74 ? 1 +ATOM C CG ASN 1.A 1 12 . 38.324 16.943 24.008 1.00 37.16 12 1.A 75 ? 1 +ATOM O OD1 ASN 1.A 1 12 . 37.894 17.367 25.091 1.00 35.61 12 1.A 76 ? 1 +ATOM N ND2 ASN 1.A 1 12 . 38.107 15.746 23.474 1.00 26.09 12 1.A 77 ? 1 +ATOM N N ASP 1.A 1 13 . 41.907 18.165 24.408 1.00 10.60 13 1.A 78 ? 1 +ATOM C CA ASP 1.A 1 13 . 43.276 18.088 23.985 1.00 12.67 13 1.A 79 ? 1 +ATOM C C ASP 1.A 1 13 . 43.351 17.565 22.499 1.00 29.38 13 1.A 80 ? 1 +ATOM O O ASP 1.A 1 13 . 44.421 17.380 21.876 1.00 34.89 13 1.A 81 ? 1 +ATOM C CB ASP 1.A 1 13 . 44.005 17.136 24.934 1.00 15.79 13 1.A 82 ? 1 +ATOM C CG ASP 1.A 1 13 . 43.311 15.817 25.034 1.00 6.48 13 1.A 83 ? 1 +ATOM O OD1 ASP 1.A 1 13 . 42.120 15.743 25.231 1.00 16.24 13 1.A 84 ? 1 +ATOM O OD2 ASP 1.A 1 13 . 44.121 14.793 24.959 1.00 21.34 13 1.A 85 ? 1 +ATOM N N LEU 1.A 1 14 . 42.195 17.247 21.936 1.00 31.59 14 1.A 86 ? 1 +ATOM C CA LEU 1.A 1 14 . 42.146 16.835 20.551 1.00 42.19 14 1.A 87 ? 1 +ATOM C C LEU 1.A 1 14 . 41.603 18.010 19.720 1.00 36.47 14 1.A 88 ? 1 +ATOM O O LEU 1.A 1 14 . 41.780 18.066 18.513 1.00 37.31 14 1.A 89 ? 1 +ATOM C CB LEU 1.A 1 14 . 41.301 15.576 20.253 1.00 36.87 14 1.A 90 ? 1 +ATOM C CG LEU 1.A 1 14 . 41.754 14.252 20.833 1.00 13.98 14 1.A 91 ? 1 +ATOM C CD1 LEU 1.A 1 14 . 40.755 13.241 20.332 1.00 15.46 14 1.A 92 ? 1 +ATOM C CD2 LEU 1.A 1 14 . 43.144 13.764 20.386 1.00 10.28 14 1.A 93 ? 1 +ATOM N N GLY 1.A 1 15 . 40.869 18.907 20.381 1.00 24.84 15 1.A 94 ? 1 +ATOM C CA GLY 1.A 1 15 . 40.308 20.083 19.738 1.00 5.23 15 1.A 95 ? 1 +ATOM C C GLY 1.A 1 15 . 38.812 20.070 19.666 1.00 15.74 15 1.A 96 ? 1 +ATOM O O GLY 1.A 1 15 . 38.244 20.991 19.132 1.00 33.27 15 1.A 97 ? 1 +ATOM N N SER 1.A 1 16 . 38.183 19.040 20.220 1.00 21.52 16 1.A 98 ? 1 +ATOM C CA SER 1.A 1 16 . 36.722 18.900 20.236 1.00 22.88 16 1.A 99 ? 1 +ATOM C C SER 1.A 1 16 . 36.000 19.960 21.048 1.00 22.99 16 1.A 100 ? 1 +ATOM O O SER 1.A 1 16 . 36.568 20.578 21.932 1.00 43.38 16 1.A 101 ? 1 +ATOM C CB SER 1.A 1 16 . 36.273 17.493 20.604 1.00 42.89 16 1.A 102 ? 1 +ATOM O OG SER 1.A 1 16 . 36.674 16.542 19.609 1.00 23.04 16 1.A 103 ? 1 +ATOM N N ASN 1.A 1 17 . 34.745 20.188 20.715 1.00 27.66 17 1.A 104 ? 1 +ATOM C CA ASN 1.A 1 17 . 33.932 21.241 21.295 1.00 18.71 17 1.A 105 ? 1 +ATOM C C ASN 1.A 1 17 . 32.646 20.630 21.695 1.00 33.05 17 1.A 106 ? 1 +ATOM O O ASN 1.A 1 17 . 31.931 20.035 20.833 1.00 35.62 17 1.A 107 ? 1 +ATOM C CB ASN 1.A 1 17 . 33.598 22.327 20.211 1.00 76.34 17 1.A 108 ? 1 +ATOM C CG ASN 1.A 1 17 . 34.767 23.228 19.933 1.00 63.52 17 1.A 109 ? 1 +ATOM O OD1 ASN 1.A 1 17 . 35.650 23.218 20.783 1.00 24.47 17 1.A 110 ? 1 +ATOM N ND2 ASN 1.A 1 17 . 34.864 23.979 18.812 1.00 79.14 17 1.A 111 ? 1 +ATOM N N MET 1.A 1 18 . 32.417 20.759 23.008 1.00 27.35 18 1.A 112 ? 1 +ATOM C CA MET 1.A 1 18 . 31.192 20.295 23.600 1.00 31.04 18 1.A 113 ? 1 +ATOM C C MET 1.A 1 18 . 30.518 21.397 24.338 1.00 31.05 18 1.A 114 ? 1 +ATOM O O MET 1.A 1 18 . 31.172 22.264 24.944 1.00 31.20 18 1.A 115 ? 1 +ATOM C CB MET 1.A 1 18 . 31.163 18.926 24.298 1.00 30.44 18 1.A 116 ? 1 +ATOM C CG MET 1.A 1 18 . 30.907 18.933 25.781 1.00 37.29 18 1.A 117 ? 1 +ATOM S SD MET 1.A 1 18 . 31.944 17.670 26.541 1.00 49.03 18 1.A 118 ? 1 +ATOM C CE MET 1.A 1 18 . 31.403 17.664 28.287 1.00 54.84 18 1.A 119 ? 1 +ATOM N N THR 1.A 1 19 . 29.215 21.363 24.205 1.00 23.16 19 1.A 120 ? 1 +ATOM C CA THR 1.A 1 19 . 28.365 22.289 24.825 1.00 30.49 19 1.A 121 ? 1 +ATOM C C THR 1.A 1 19 . 27.266 21.527 25.546 1.00 42.89 19 1.A 122 ? 1 +ATOM O O THR 1.A 1 19 . 26.470 20.759 24.929 1.00 28.93 19 1.A 123 ? 1 +ATOM C CB THR 1.A 1 19 . 27.809 23.252 23.769 1.00 34.09 19 1.A 124 ? 1 +ATOM O OG1 THR 1.A 1 19 . 28.724 24.287 23.656 1.00 28.91 19 1.A 125 ? 1 +ATOM C CG2 THR 1.A 1 19 . 26.411 23.813 24.104 1.00 13.58 19 1.A 126 ? 1 +ATOM N N ILE 1.A 1 20 . 27.288 21.739 26.878 1.00 44.25 20 1.A 127 ? 1 +ATOM C CA ILE 1.A 1 20 . 26.322 21.188 27.818 1.00 43.41 20 1.A 128 ? 1 +ATOM C C ILE 1.A 1 20 . 25.409 22.285 28.348 1.00 45.12 20 1.A 129 ? 1 +ATOM O O ILE 1.A 1 20 . 25.847 23.387 28.701 1.00 50.93 20 1.A 130 ? 1 +ATOM C CB ILE 1.A 1 20 . 26.962 20.664 29.104 1.00 39.25 20 1.A 131 ? 1 +ATOM C CG1 ILE 1.A 1 20 . 28.336 20.136 28.905 1.00 25.00 20 1.A 132 ? 1 +ATOM C CG2 ILE 1.A 1 20 . 26.110 19.546 29.666 1.00 12.79 20 1.A 133 ? 1 +ATOM C CD1 ILE 1.A 1 20 . 28.342 18.722 29.421 1.00 7.83 20 1.A 134 ? 1 +ATOM N N GLY 1.A 1 21 . 24.158 21.935 28.504 1.00 34.22 21 1.A 135 ? 1 +ATOM C CA GLY 1.A 1 21 . 23.199 22.808 29.117 1.00 36.86 21 1.A 136 ? 1 +ATOM C C GLY 1.A 1 21 . 23.178 22.597 30.641 1.00 44.89 21 1.A 137 ? 1 +ATOM O O GLY 1.A 1 21 . 24.080 22.072 31.295 1.00 42.18 21 1.A 138 ? 1 +ATOM N N ALA 1.A 1 22 . 22.115 22.994 31.249 1.00 50.56 22 1.A 139 ? 1 +ATOM C CA ALA 1.A 1 22 . 22.078 22.843 32.669 1.00 40.74 22 1.A 140 ? 1 +ATOM C C ALA 1.A 1 22 . 21.658 21.479 33.052 1.00 36.60 22 1.A 141 ? 1 +ATOM O O ALA 1.A 1 22 . 20.894 20.775 32.359 1.00 44.43 22 1.A 142 ? 1 +ATOM C CB ALA 1.A 1 22 . 21.062 23.793 33.265 1.00 50.98 22 1.A 143 ? 1 +ATOM N N VAL 1.A 1 23 . 22.131 21.184 34.218 1.00 30.84 23 1.A 144 ? 1 +ATOM C CA VAL 1.A 1 23 . 21.844 19.962 34.862 1.00 28.12 23 1.A 145 ? 1 +ATOM C C VAL 1.A 1 23 . 20.674 20.213 35.795 1.00 34.73 23 1.A 146 ? 1 +ATOM O O VAL 1.A 1 23 . 20.436 21.319 36.236 1.00 52.91 23 1.A 147 ? 1 +ATOM C CB VAL 1.A 1 23 . 23.144 19.401 35.520 1.00 34.02 23 1.A 148 ? 1 +ATOM C CG1 VAL 1.A 1 23 . 24.216 19.107 34.476 0.00 23.91 23 1.A 149 ? 1 +ATOM C CG2 VAL 1.A 1 23 . 23.782 20.424 36.444 1.00 43.97 23 1.A 150 ? 1 +ATOM N N ASN 1.A 1 24 . 19.960 19.167 36.106 1.00 44.36 24 1.A 151 ? 1 +ATOM C CA ASN 1.A 1 24 . 18.796 19.152 36.949 1.00 36.13 24 1.A 152 ? 1 +ATOM C C ASN 1.A 1 24 . 19.024 19.095 38.410 1.00 58.67 24 1.A 153 ? 1 +ATOM O O ASN 1.A 1 24 . 19.926 19.711 39.000 1.00 71.16 24 1.A 154 ? 1 +ATOM C CB ASN 1.A 1 24 . 18.188 17.793 36.729 1.00 25.34 24 1.A 155 ? 1 +ATOM C CG ASN 1.A 1 24 . 17.454 17.963 35.492 1.00 64.82 24 1.A 156 ? 1 +ATOM O OD1 ASN 1.A 1 24 . 17.076 16.997 34.812 1.00 39.45 24 1.A 157 ? 1 +ATOM N ND2 ASN 1.A 1 24 . 17.447 19.236 35.141 1.00 28.24 24 1.A 158 ? 1 +ATOM N N SER 1.A 1 25 . 18.081 18.289 38.927 1.00 67.50 25 1.A 159 ? 1 +ATOM C CA SER 1.A 1 25 . 17.910 17.831 40.289 1.00 69.55 25 1.A 160 ? 1 +ATOM C C SER 1.A 1 25 . 18.205 16.332 40.301 1.00 68.56 25 1.A 161 ? 1 +ATOM O O SER 1.A 1 25 . 18.700 15.790 41.298 1.00 72.16 25 1.A 162 ? 1 +ATOM C CB SER 1.A 1 25 . 16.498 18.084 40.794 0.00 68.25 25 1.A 163 ? 1 +ATOM O OG SER 1.A 1 25 . 16.014 19.313 40.290 0.00 27.99 25 1.A 164 ? 1 +ATOM N N ARG 1.A 1 26 . 17.923 15.714 39.132 1.00 63.05 26 1.A 165 ? 1 +ATOM C CA ARG 1.A 1 26 . 18.135 14.309 38.840 1.00 55.99 26 1.A 166 ? 1 +ATOM C C ARG 1.A 1 26 . 19.571 14.006 38.348 1.00 45.91 26 1.A 167 ? 1 +ATOM O O ARG 1.A 1 26 . 19.928 12.813 38.147 1.00 32.25 26 1.A 168 ? 1 +ATOM C CB ARG 1.A 1 26 . 17.075 13.799 37.876 1.00 58.10 26 1.A 169 ? 1 +ATOM C CG ARG 1.A 1 26 . 15.653 13.946 38.423 1.00 42.41 26 1.A 170 ? 1 +ATOM C CD ARG 1.A 1 26 . 14.809 12.653 38.416 1.00 29.75 26 1.A 171 ? 1 +ATOM N NE ARG 1.A 1 26 . 15.246 11.614 37.482 0.00 27.82 26 1.A 172 ? 1 +ATOM C CZ ARG 1.A 1 26 . 14.784 10.362 37.517 0.00 27.90 26 1.A 173 ? 1 +ATOM N NH1 ARG 1.A 1 26 . 13.891 9.969 38.422 0.00 28.07 26 1.A 174 ? 1 +ATOM N NH2 ARG 1.A 1 26 . 15.229 9.478 36.627 0.00 28.07 26 1.A 175 ? 1 +ATOM N N GLY 1.A 1 27 . 20.370 15.113 38.190 1.00 35.37 27 1.A 176 ? 1 +ATOM C CA GLY 1.A 1 27 . 21.756 15.093 37.761 1.00 32.63 27 1.A 177 ? 1 +ATOM C C GLY 1.A 1 27 . 21.964 15.155 36.233 1.00 37.05 27 1.A 178 ? 1 +ATOM O O GLY 1.A 1 27 . 23.098 15.335 35.783 1.00 25.59 27 1.A 179 ? 1 +ATOM N N GLU 1.A 1 28 . 20.858 14.972 35.474 1.00 35.23 28 1.A 180 ? 1 +ATOM C CA GLU 1.A 1 28 . 20.772 14.954 34.020 1.00 34.21 28 1.A 181 ? 1 +ATOM C C GLU 1.A 1 28 . 21.077 16.262 33.308 1.00 38.02 28 1.A 182 ? 1 +ATOM O O GLU 1.A 1 28 . 20.659 17.323 33.693 1.00 35.38 28 1.A 183 ? 1 +ATOM C CB GLU 1.A 1 28 . 19.355 14.610 33.596 1.00 18.79 28 1.A 184 ? 1 +ATOM C CG GLU 1.A 1 28 . 18.604 13.738 34.602 1.00 90.00 28 1.A 185 ? 1 +ATOM C CD GLU 1.A 1 28 . 17.162 13.556 34.224 1.00 90.00 28 1.A 186 ? 1 +ATOM O OE1 GLU 1.A 1 28 . 16.830 13.133 33.136 1.00 84.57 28 1.A 187 ? 1 +ATOM O OE2 GLU 1.A 1 28 . 16.311 13.876 35.186 1.00 78.48 28 1.A 188 ? 1 +ATOM N N PHE 1.A 1 29 . 21.732 16.141 32.176 1.00 46.93 29 1.A 189 ? 1 +ATOM C CA PHE 1.A 1 29 . 22.062 17.271 31.342 1.00 40.43 29 1.A 190 ? 1 +ATOM C C PHE 1.A 1 29 . 21.998 16.831 29.892 1.00 45.92 29 1.A 191 ? 1 +ATOM O O PHE 1.A 1 29 . 21.853 15.637 29.598 1.00 42.37 29 1.A 192 ? 1 +ATOM C CB PHE 1.A 1 29 . 23.434 17.882 31.694 0.00 37.38 29 1.A 193 ? 1 +ATOM C CG PHE 1.A 1 29 . 24.598 16.926 31.911 1.00 72.63 29 1.A 194 ? 1 +ATOM C CD1 PHE 1.A 1 29 . 25.377 16.459 30.849 1.00 68.22 29 1.A 195 ? 1 +ATOM C CD2 PHE 1.A 1 29 . 25.007 16.558 33.199 1.00 72.02 29 1.A 196 ? 1 +ATOM C CE1 PHE 1.A 1 29 . 26.482 15.641 31.066 1.00 60.38 29 1.A 197 ? 1 +ATOM C CE2 PHE 1.A 1 29 . 26.110 15.749 33.443 1.00 60.35 29 1.A 198 ? 1 +ATOM C CZ PHE 1.A 1 29 . 26.870 15.295 32.363 1.00 53.98 29 1.A 199 ? 1 +ATOM N N THR 1.A 1 30 . 22.104 17.807 28.996 1.00 53.25 30 1.A 200 ? 1 +ATOM C CA THR 1.A 1 30 . 22.155 17.563 27.568 1.00 32.72 30 1.A 201 ? 1 +ATOM C C THR 1.A 1 30 . 23.153 18.444 26.862 1.00 27.82 30 1.A 202 ? 1 +ATOM O O THR 1.A 1 30 . 23.785 19.338 27.455 1.00 36.27 30 1.A 203 ? 1 +ATOM C CB THR 1.A 1 30 . 20.828 17.421 26.879 1.00 24.88 30 1.A 204 ? 1 +ATOM O OG1 THR 1.A 1 30 . 20.138 18.640 27.001 1.00 78.42 30 1.A 205 ? 1 +ATOM C CG2 THR 1.A 1 30 . 20.058 16.312 27.575 1.00 73.19 30 1.A 206 ? 1 +ATOM N N GLY 1.A 1 31 . 23.406 18.156 25.606 1.00 29.88 31 1.A 207 ? 1 +ATOM C CA GLY 1.A 1 31 . 24.432 18.956 24.967 1.00 24.30 31 1.A 208 ? 1 +ATOM C C GLY 1.A 1 31 . 24.732 18.480 23.579 1.00 26.94 31 1.A 209 ? 1 +ATOM O O GLY 1.A 1 31 . 23.953 17.718 22.995 1.00 20.91 31 1.A 210 ? 1 +ATOM N N THR 1.A 1 32 . 25.829 19.034 23.039 1.00 34.95 32 1.A 211 ? 1 +ATOM C CA THR 1.A 1 32 . 26.255 18.761 21.668 1.00 28.62 32 1.A 212 ? 1 +ATOM C C THR 1.A 1 32 . 27.732 18.725 21.547 1.00 25.90 32 1.A 213 ? 1 +ATOM O O THR 1.A 1 32 . 28.412 19.524 22.173 1.00 28.48 32 1.A 214 ? 1 +ATOM C CB THR 1.A 1 32 . 25.671 19.714 20.627 1.00 20.36 32 1.A 215 ? 1 +ATOM O OG1 THR 1.A 1 32 . 26.410 20.957 20.563 1.00 18.82 32 1.A 216 ? 1 +ATOM C CG2 THR 1.A 1 32 . 24.173 19.874 20.901 1.00 4.00 32 1.A 217 ? 1 +ATOM N N TYR 1.A 1 33 . 28.188 17.767 20.747 1.00 23.41 33 1.A 218 ? 1 +ATOM C CA TYR 1.A 1 33 . 29.593 17.508 20.582 1.00 33.40 33 1.A 219 ? 1 +ATOM C C TYR 1.A 1 33 . 30.017 17.825 19.206 1.00 27.52 33 1.A 220 ? 1 +ATOM O O TYR 1.A 1 33 . 29.236 17.568 18.306 1.00 26.44 33 1.A 221 ? 1 +ATOM C CB TYR 1.A 1 33 . 29.937 16.028 20.866 1.00 40.37 33 1.A 222 ? 1 +ATOM C CG TYR 1.A 1 33 . 31.355 15.789 21.344 1.00 20.90 33 1.A 223 ? 1 +ATOM C CD1 TYR 1.A 1 33 . 31.642 15.815 22.704 1.00 12.90 33 1.A 224 ? 1 +ATOM C CD2 TYR 1.A 1 33 . 32.401 15.536 20.451 1.00 18.25 33 1.A 225 ? 1 +ATOM C CE1 TYR 1.A 1 33 . 32.919 15.514 23.173 1.00 7.61 33 1.A 226 ? 1 +ATOM C CE2 TYR 1.A 1 33 . 33.700 15.295 20.899 1.00 6.81 33 1.A 227 ? 1 +ATOM C CZ TYR 1.A 1 33 . 33.956 15.329 22.271 1.00 12.27 33 1.A 228 ? 1 +ATOM O OH TYR 1.A 1 33 . 35.210 15.145 22.777 1.00 27.87 33 1.A 229 ? 1 +ATOM N N THR 1.A 1 34 . 31.219 18.423 19.088 1.00 18.97 34 1.A 230 ? 1 +ATOM C CA THR 1.A 1 34 . 31.777 18.744 17.808 1.00 37.63 34 1.A 231 ? 1 +ATOM C C THR 1.A 1 34 . 33.123 18.139 17.853 1.00 32.92 34 1.A 232 ? 1 +ATOM O O THR 1.A 1 34 . 33.996 18.732 18.421 1.00 37.81 34 1.A 233 ? 1 +ATOM C CB THR 1.A 1 34 . 31.861 20.261 17.352 1.00 53.98 34 1.A 234 ? 1 +ATOM O OG1 THR 1.A 1 34 . 30.814 21.090 17.857 1.00 30.23 34 1.A 235 ? 1 +ATOM C CG2 THR 1.A 1 34 . 31.822 20.386 15.821 1.00 13.81 34 1.A 236 ? 1 +ATOM N N THR 1.A 1 35 . 33.240 16.922 17.354 1.00 21.21 35 1.A 237 ? 1 +ATOM C CA THR 1.A 1 35 . 34.502 16.275 17.337 1.00 11.82 35 1.A 238 ? 1 +ATOM C C THR 1.A 1 35 . 35.327 16.792 16.160 1.00 19.27 35 1.A 239 ? 1 +ATOM O O THR 1.A 1 35 . 34.828 16.995 15.056 1.00 40.92 35 1.A 240 ? 1 +ATOM C CB THR 1.A 1 35 . 34.347 14.779 17.164 1.00 4.00 35 1.A 241 ? 1 +ATOM O OG1 THR 1.A 1 35 . 35.650 14.258 17.399 1.00 4.00 35 1.A 242 ? 1 +ATOM C CG2 THR 1.A 1 35 . 33.945 14.544 15.697 1.00 12.19 35 1.A 243 ? 1 +ATOM N N ALA 1.A 1 36 . 36.599 16.902 16.399 1.00 14.34 36 1.A 244 ? 1 +ATOM C CA ALA 1.A 1 36 . 37.624 17.390 15.492 1.00 19.45 36 1.A 245 ? 1 +ATOM C C ALA 1.A 1 36 . 38.440 16.302 14.826 1.00 23.12 36 1.A 246 ? 1 +ATOM O O ALA 1.A 1 36 . 39.322 16.601 14.019 1.00 25.51 36 1.A 247 ? 1 +ATOM C CB ALA 1.A 1 36 . 38.637 18.238 16.239 1.00 8.83 36 1.A 248 ? 1 +ATOM N N VAL 1.A 1 37 . 38.206 15.073 15.242 1.00 20.99 37 1.A 249 ? 1 +ATOM C CA VAL 1.A 1 37 . 38.824 13.889 14.672 1.00 8.49 37 1.A 250 ? 1 +ATOM C C VAL 1.A 1 37 . 37.718 12.865 14.644 1.00 19.07 37 1.A 251 ? 1 +ATOM O O VAL 1.A 1 37 . 36.697 13.029 15.329 1.00 17.17 37 1.A 252 ? 1 +ATOM C CB VAL 1.A 1 37 . 40.002 13.366 15.436 1.00 13.56 37 1.A 253 ? 1 +ATOM C CG1 VAL 1.A 1 37 . 41.047 14.437 15.526 1.00 5.02 37 1.A 254 ? 1 +ATOM C CG2 VAL 1.A 1 37 . 39.533 13.060 16.836 1.00 6.38 37 1.A 255 ? 1 +ATOM N N THR 1.A 1 38 . 37.881 11.896 13.753 1.00 29.51 38 1.A 256 ? 1 +ATOM C CA THR 1.A 1 38 . 36.933 10.807 13.532 1.00 26.88 38 1.A 257 ? 1 +ATOM C C THR 1.A 1 38 . 37.731 9.600 13.180 1.00 15.83 38 1.A 258 ? 1 +ATOM O O THR 1.A 1 38 . 38.907 9.686 12.906 1.00 17.89 38 1.A 259 ? 1 +ATOM C CB THR 1.A 1 38 . 35.985 11.088 12.372 1.00 25.62 38 1.A 260 ? 1 +ATOM O OG1 THR 1.A 1 38 . 36.778 11.580 11.317 1.00 54.65 38 1.A 261 ? 1 +ATOM C CG2 THR 1.A 1 38 . 34.982 12.156 12.786 0.00 53.51 38 1.A 262 ? 1 +ATOM N N ALA 1.A 1 39 . 37.111 8.478 13.265 1.00 19.18 39 1.A 263 ? 1 +ATOM C CA ALA 1.A 1 39 . 37.783 7.226 12.991 1.00 19.26 39 1.A 264 ? 1 +ATOM C C ALA 1.A 1 39 . 37.086 6.699 11.793 1.00 28.70 39 1.A 265 ? 1 +ATOM O O ALA 1.A 1 39 . 37.567 5.834 11.124 1.00 43.43 39 1.A 266 ? 1 +ATOM C CB ALA 1.A 1 39 . 37.639 6.267 14.178 1.00 13.23 39 1.A 267 ? 1 +ATOM N N THR 1.A 1 40 . 35.919 7.280 11.581 1.00 26.99 40 1.A 268 ? 1 +ATOM C CA THR 1.A 1 40 . 35.055 7.048 10.473 1.00 14.91 40 1.A 269 ? 1 +ATOM C C THR 1.A 1 40 . 35.435 7.945 9.301 1.00 30.80 40 1.A 270 ? 1 +ATOM O O THR 1.A 1 40 . 35.949 9.055 9.427 1.00 38.59 40 1.A 271 ? 1 +ATOM C CB THR 1.A 1 40 . 33.682 7.445 10.920 1.00 12.21 40 1.A 272 ? 1 +ATOM O OG1 THR 1.A 1 40 . 32.892 6.293 10.809 1.00 51.26 40 1.A 273 ? 1 +ATOM C CG2 THR 1.A 1 40 . 33.154 8.605 10.089 1.00 33.17 40 1.A 274 ? 1 +ATOM N N SER 1.A 1 41 . 35.239 7.476 8.116 1.00 40.52 41 1.A 275 ? 1 +ATOM C CA SER 1.A 1 41 . 35.633 8.338 7.027 1.00 42.51 41 1.A 276 ? 1 +ATOM C C SER 1.A 1 41 . 34.412 9.064 6.590 1.00 43.54 41 1.A 277 ? 1 +ATOM O O SER 1.A 1 41 . 33.921 8.782 5.506 1.00 58.87 41 1.A 278 ? 1 +ATOM C CB SER 1.A 1 41 . 36.123 7.510 5.866 1.00 35.29 41 1.A 279 ? 1 +ATOM O OG SER 1.A 1 41 . 35.189 6.460 5.639 1.00 31.19 41 1.A 280 ? 1 +ATOM N N ASN 1.A 1 42 . 33.854 9.924 7.455 1.00 26.21 42 1.A 281 ? 1 +ATOM C CA ASN 1.A 1 42 . 32.615 10.647 7.090 1.00 18.49 42 1.A 282 ? 1 +ATOM C C ASN 1.A 1 42 . 32.576 12.111 7.476 1.00 26.16 42 1.A 283 ? 1 +ATOM O O ASN 1.A 1 42 . 33.190 12.485 8.434 1.00 43.88 42 1.A 284 ? 1 +ATOM C CB ASN 1.A 1 42 . 31.343 9.906 7.474 1.00 22.74 42 1.A 285 ? 1 +ATOM C CG ASN 1.A 1 42 . 30.246 9.841 6.396 1.00 90.00 42 1.A 286 ? 1 +ATOM O OD1 ASN 1.A 1 42 . 30.078 8.786 5.733 1.00 80.99 42 1.A 287 ? 1 +ATOM N ND2 ASN 1.A 1 42 . 29.396 10.891 6.330 1.00 78.81 42 1.A 288 ? 1 +ATOM N N GLU 1.A 1 43 . 31.930 12.979 6.711 1.00 30.46 43 1.A 289 ? 1 +ATOM C CA GLU 1.A 1 43 . 31.988 14.357 7.120 1.00 32.95 43 1.A 290 ? 1 +ATOM C C GLU 1.A 1 43 . 31.354 14.519 8.476 1.00 35.89 43 1.A 291 ? 1 +ATOM O O GLU 1.A 1 43 . 30.210 14.159 8.731 1.00 45.28 43 1.A 292 ? 1 +ATOM C CB GLU 1.A 1 43 . 31.577 15.406 6.083 1.00 30.59 43 1.A 293 ? 1 +ATOM C CG GLU 1.A 1 43 . 30.161 15.979 6.335 1.00 81.68 43 1.A 294 ? 1 +ATOM C CD GLU 1.A 1 43 . 30.083 17.472 6.200 1.00 82.73 43 1.A 295 ? 1 +ATOM O OE1 GLU 1.A 1 43 . 31.261 18.056 6.274 1.00 63.15 43 1.A 296 ? 1 +ATOM O OE2 GLU 1.A 1 43 . 29.035 18.078 6.069 0.00 57.05 43 1.A 297 ? 1 +ATOM N N ILE 1.A 1 44 . 32.195 14.984 9.360 1.00 30.16 44 1.A 298 ? 1 +ATOM C CA ILE 1.A 1 44 . 31.916 15.196 10.754 1.00 29.20 44 1.A 299 ? 1 +ATOM C C ILE 1.A 1 44 . 30.752 16.097 10.955 1.00 33.24 44 1.A 300 ? 1 +ATOM O O ILE 1.A 1 44 . 30.698 17.158 10.395 1.00 35.14 44 1.A 301 ? 1 +ATOM C CB ILE 1.A 1 44 . 33.115 15.918 11.410 1.00 39.85 44 1.A 302 ? 1 +ATOM C CG1 ILE 1.A 1 44 . 34.314 15.002 11.783 1.00 9.06 44 1.A 303 ? 1 +ATOM C CG2 ILE 1.A 1 44 . 32.642 16.736 12.613 1.00 8.47 44 1.A 304 ? 1 +ATOM C CD1 ILE 1.A 1 44 . 35.701 15.504 11.346 1.00 34.88 44 1.A 305 ? 1 +ATOM N N LYS 1.A 1 45 . 29.859 15.740 11.840 1.00 46.55 45 1.A 306 ? 1 +ATOM C CA LYS 1.A 1 45 . 28.819 16.690 12.125 1.00 42.19 45 1.A 307 ? 1 +ATOM C C LYS 1.A 1 45 . 28.331 16.704 13.587 1.00 38.45 45 1.A 308 ? 1 +ATOM O O LYS 1.A 1 45 . 28.090 15.669 14.196 1.00 44.37 45 1.A 309 ? 1 +ATOM C CB LYS 1.A 1 45 . 27.709 16.631 11.126 1.00 37.89 45 1.A 310 ? 1 +ATOM C CG LYS 1.A 1 45 . 26.823 15.431 11.376 1.00 42.51 45 1.A 311 ? 1 +ATOM C CD LYS 1.A 1 45 . 25.751 15.267 10.326 0.00 90.00 45 1.A 312 ? 1 +ATOM C CE LYS 1.A 1 45 . 24.544 16.139 10.607 0.00 27.99 45 1.A 313 ? 1 +ATOM N NZ LYS 1.A 1 45 . 23.287 15.536 10.147 0.00 27.99 45 1.A 314 ? 1 +ATOM N N GLU 1.A 1 46 . 28.214 17.915 14.119 1.00 36.87 46 1.A 315 ? 1 +ATOM C CA GLU 1.A 1 46 . 27.703 18.202 15.444 1.00 32.94 46 1.A 316 ? 1 +ATOM C C GLU 1.A 1 46 . 26.603 17.268 15.865 1.00 36.48 46 1.A 317 ? 1 +ATOM O O GLU 1.A 1 46 . 25.507 17.293 15.318 1.00 32.91 46 1.A 318 ? 1 +ATOM C CB GLU 1.A 1 46 . 27.132 19.614 15.480 1.00 22.13 46 1.A 319 ? 1 +ATOM C CG GLU 1.A 1 46 . 27.051 20.206 16.896 1.00 71.85 46 1.A 320 ? 1 +ATOM C CD GLU 1.A 1 46 . 25.843 21.083 17.052 1.00 48.06 46 1.A 321 ? 1 +ATOM O OE1 GLU 1.A 1 46 . 24.712 20.676 16.883 1.00 77.95 46 1.A 322 ? 1 +ATOM O OE2 GLU 1.A 1 46 . 26.137 22.340 17.255 1.00 72.84 46 1.A 323 ? 1 +ATOM N N SER 1.A 1 47 . 26.943 16.452 16.875 1.00 48.58 47 1.A 324 ? 1 +ATOM C CA SER 1.A 1 47 . 26.081 15.443 17.501 1.00 32.61 47 1.A 325 ? 1 +ATOM C C SER 1.A 1 47 . 25.717 15.770 18.968 1.00 32.78 47 1.A 326 ? 1 +ATOM O O SER 1.A 1 47 . 26.391 16.494 19.734 1.00 24.10 47 1.A 327 ? 1 +ATOM C CB SER 1.A 1 47 . 26.648 14.032 17.402 1.00 7.77 47 1.A 328 ? 1 +ATOM O OG SER 1.A 1 47 . 27.504 13.887 16.285 1.00 47.59 47 1.A 329 ? 1 +ATOM N N PRO 1.A 1 48 . 24.629 15.169 19.342 1.00 30.59 48 1.A 330 ? 1 +ATOM C CA PRO 1.A 1 48 . 24.019 15.270 20.650 1.00 36.20 48 1.A 331 ? 1 +ATOM C C PRO 1.A 1 48 . 24.595 14.275 21.657 1.00 39.73 48 1.A 332 ? 1 +ATOM O O PRO 1.A 1 48 . 24.809 13.087 21.333 1.00 37.42 48 1.A 333 ? 1 +ATOM C CB PRO 1.A 1 48 . 22.563 14.855 20.406 1.00 37.43 48 1.A 334 ? 1 +ATOM C CG PRO 1.A 1 48 . 22.458 14.302 18.990 1.00 29.77 48 1.A 335 ? 1 +ATOM C CD PRO 1.A 1 48 . 23.844 14.385 18.371 1.00 25.08 48 1.A 336 ? 1 +ATOM N N LEU 1.A 1 49 . 24.784 14.767 22.898 1.00 40.39 49 1.A 337 ? 1 +ATOM C CA LEU 1.A 1 49 . 25.306 13.981 24.011 1.00 26.16 49 1.A 338 ? 1 +ATOM C C LEU 1.A 1 49 . 24.337 14.101 25.119 1.00 27.17 49 1.A 339 ? 1 +ATOM O O LEU 1.A 1 49 . 23.920 15.188 25.401 1.00 42.61 49 1.A 340 ? 1 +ATOM C CB LEU 1.A 1 49 . 26.673 14.514 24.517 1.00 12.40 49 1.A 341 ? 1 +ATOM C CG LEU 1.A 1 49 . 26.565 15.936 25.010 1.00 6.27 49 1.A 342 ? 1 +ATOM C CD1 LEU 1.A 1 49 . 26.295 15.864 26.507 1.00 8.53 49 1.A 343 ? 1 +ATOM C CD2 LEU 1.A 1 49 . 27.872 16.703 24.798 1.00 9.34 49 1.A 344 ? 1 +ATOM N N HIS 1.A 1 50 . 24.039 13.003 25.755 1.00 28.41 50 1.A 345 ? 1 +ATOM C CA HIS 1.A 1 50 . 23.114 12.868 26.891 1.00 16.79 50 1.A 346 ? 1 +ATOM C C HIS 1.A 1 50 . 23.830 12.155 28.049 1.00 27.59 50 1.A 347 ? 1 +ATOM O O HIS 1.A 1 50 . 24.358 11.011 27.956 1.00 21.73 50 1.A 348 ? 1 +ATOM C CB HIS 1.A 1 50 . 21.907 12.058 26.352 1.00 5.50 50 1.A 349 ? 1 +ATOM C CG HIS 1.A 1 50 . 20.640 11.739 27.057 1.00 79.60 50 1.A 350 ? 1 +ATOM N ND1 HIS 1.A 1 50 . 19.596 12.637 27.117 1.00 87.03 50 1.A 351 ? 1 +ATOM C CD2 HIS 1.A 1 50 . 20.183 10.529 27.493 1.00 80.01 50 1.A 352 ? 1 +ATOM C CE1 HIS 1.A 1 50 . 18.582 11.994 27.715 1.00 90.00 50 1.A 353 ? 1 +ATOM N NE2 HIS 1.A 1 50 . 18.903 10.720 27.928 1.00 85.46 50 1.A 354 ? 1 +ATOM N N GLY 1.A 1 51 . 23.841 12.859 29.164 1.00 34.35 51 1.A 355 ? 1 +ATOM C CA GLY 1.A 1 51 . 24.463 12.321 30.331 1.00 34.63 51 1.A 356 ? 1 +ATOM C C GLY 1.A 1 51 . 23.747 12.575 31.659 1.00 36.50 51 1.A 357 ? 1 +ATOM O O GLY 1.A 1 51 . 22.532 12.812 31.836 1.00 32.32 51 1.A 358 ? 1 +ATOM N N THR 1.A 1 52 . 24.578 12.542 32.630 1.00 30.93 52 1.A 359 ? 1 +ATOM C CA THR 1.A 1 52 . 24.099 12.715 33.913 1.00 32.62 52 1.A 360 ? 1 +ATOM C C THR 1.A 1 52 . 25.263 13.000 34.793 1.00 35.64 52 1.A 361 ? 1 +ATOM O O THR 1.A 1 52 . 26.393 12.628 34.496 1.00 33.11 52 1.A 362 ? 1 +ATOM C CB THR 1.A 1 52 . 23.470 11.430 34.340 1.00 33.52 52 1.A 363 ? 1 +ATOM O OG1 THR 1.A 1 52 . 22.574 11.750 35.367 1.00 46.32 52 1.A 364 ? 1 +ATOM C CG2 THR 1.A 1 52 . 24.594 10.601 34.909 1.00 21.66 52 1.A 365 ? 1 +ATOM N N GLU 1.A 1 53 . 24.979 13.751 35.835 1.00 40.24 53 1.A 366 ? 1 +ATOM C CA GLU 1.A 1 53 . 26.016 14.135 36.737 1.00 39.76 53 1.A 367 ? 1 +ATOM C C GLU 1.A 1 53 . 25.669 13.643 38.109 1.00 45.20 53 1.A 368 ? 1 +ATOM O O GLU 1.A 1 53 . 24.475 13.536 38.434 1.00 51.01 53 1.A 369 ? 1 +ATOM C CB GLU 1.A 1 53 . 26.188 15.635 36.706 1.00 22.16 53 1.A 370 ? 1 +ATOM C CG GLU 1.A 1 53 . 27.401 16.085 37.504 1.00 24.10 53 1.A 371 ? 1 +ATOM C CD GLU 1.A 1 53 . 27.177 17.475 38.006 1.00 52.60 53 1.A 372 ? 1 +ATOM O OE1 GLU 1.A 1 53 . 26.523 17.448 39.130 1.00 86.88 53 1.A 373 ? 1 +ATOM O OE2 GLU 1.A 1 53 . 27.461 18.500 37.393 1.00 77.66 53 1.A 374 ? 1 +ATOM N N ASN 1.A 1 54 . 26.697 13.296 38.888 1.00 34.93 54 1.A 375 ? 1 +ATOM C CA ASN 1.A 1 54 . 26.442 12.777 40.215 1.00 29.44 54 1.A 376 ? 1 +ATOM C C ASN 1.A 1 54 . 26.203 13.854 41.268 1.00 45.33 54 1.A 377 ? 1 +ATOM O O ASN 1.A 1 54 . 26.877 14.911 41.323 1.00 39.05 54 1.A 378 ? 1 +ATOM C CB ASN 1.A 1 54 . 27.407 11.704 40.643 1.00 21.41 54 1.A 379 ? 1 +ATOM C CG ASN 1.A 1 54 . 27.088 11.251 42.013 1.00 23.92 54 1.A 380 ? 1 +ATOM O OD1 ASN 1.A 1 54 . 25.920 11.031 42.327 1.00 64.71 54 1.A 381 ? 1 +ATOM N ND2 ASN 1.A 1 54 . 28.101 11.281 42.862 1.00 60.14 54 1.A 382 ? 1 +ATOM N N THR 1.A 1 55 . 25.148 13.584 42.057 1.00 55.86 55 1.A 383 ? 1 +ATOM C CA THR 1.A 1 55 . 24.623 14.491 43.068 1.00 49.79 55 1.A 384 ? 1 +ATOM C C THR 1.A 1 55 . 24.840 13.979 44.458 1.00 47.64 55 1.A 385 ? 1 +ATOM O O THR 1.A 1 55 . 24.716 14.720 45.430 0.00 45.23 55 1.A 386 ? 1 +ATOM C CB THR 1.A 1 55 . 23.124 14.670 42.830 1.00 45.37 55 1.A 387 ? 1 +ATOM O OG1 THR 1.A 1 55 . 22.579 13.503 42.254 1.00 63.41 55 1.A 388 ? 1 +ATOM C CG2 THR 1.A 1 55 . 22.883 15.836 41.883 1.00 69.99 55 1.A 389 ? 1 +ATOM N N ILE 1.A 1 56 . 25.156 12.682 44.523 1.00 51.11 56 1.A 390 ? 1 +ATOM C CA ILE 1.A 1 56 . 25.411 12.002 45.786 1.00 45.94 56 1.A 391 ? 1 +ATOM C C ILE 1.A 1 56 . 26.349 12.818 46.621 1.00 45.68 56 1.A 392 ? 1 +ATOM O O ILE 1.A 1 56 . 27.572 12.709 46.540 0.00 41.19 56 1.A 393 ? 1 +ATOM C CB ILE 1.A 1 56 . 25.812 10.536 45.636 1.00 45.81 56 1.A 394 ? 1 +ATOM C CG1 ILE 1.A 1 56 . 24.573 9.679 45.593 1.00 13.25 56 1.A 395 ? 1 +ATOM C CG2 ILE 1.A 1 56 . 26.726 10.050 46.747 1.00 28.39 56 1.A 396 ? 1 +ATOM C CD1 ILE 1.A 1 56 . 24.009 9.534 44.182 0.00 27.99 56 1.A 397 ? 1 +ATOM N N ASN 1.A 1 57 . 25.713 13.669 47.419 1.00 60.89 57 1.A 398 ? 1 +ATOM C CA ASN 1.A 1 57 . 26.406 14.590 48.294 1.00 79.15 57 1.A 399 ? 1 +ATOM C C ASN 1.A 1 57 . 26.938 15.749 47.500 1.00 80.80 57 1.A 400 ? 1 +ATOM O O ASN 1.A 1 57 . 27.571 15.554 46.467 0.00 78.78 57 1.A 401 ? 1 +ATOM C CB ASN 1.A 1 57 . 27.589 13.942 49.045 1.00 84.60 57 1.A 402 ? 1 +ATOM C CG ASN 1.A 1 57 . 27.255 12.556 49.550 1.00 90.00 57 1.A 403 ? 1 +ATOM O OD1 ASN 1.A 1 57 . 28.110 11.862 50.098 1.00 69.65 57 1.A 404 ? 1 +ATOM N ND2 ASN 1.A 1 57 . 26.008 12.141 49.357 0.00 67.46 57 1.A 405 ? 1 +ATOM N N LYS 1.A 1 58 . 26.681 16.947 47.987 1.00 76.27 58 1.A 406 ? 1 +ATOM C CA LYS 1.A 1 58 . 27.197 18.107 47.330 1.00 71.68 58 1.A 407 ? 1 +ATOM C C LYS 1.A 1 58 . 28.727 18.044 47.288 1.00 73.43 58 1.A 408 ? 1 +ATOM O O LYS 1.A 1 58 . 29.427 18.593 48.140 0.00 70.94 58 1.A 409 ? 1 +ATOM C CB LYS 1.A 1 58 . 26.691 19.391 47.976 1.00 77.28 58 1.A 410 ? 1 +ATOM C CG LYS 1.A 1 58 . 27.588 20.605 47.768 1.00 90.00 58 1.A 411 ? 1 +ATOM C CD LYS 1.A 1 58 . 27.271 21.755 48.709 0.00 90.00 58 1.A 412 ? 1 +ATOM C CE LYS 1.A 1 58 . 27.816 23.085 48.216 0.00 89.43 58 1.A 413 ? 1 +ATOM N NZ LYS 1.A 1 58 . 26.781 23.947 47.630 0.00 27.99 58 1.A 414 ? 1 +ATOM N N ARG 1.A 1 59 . 29.236 17.332 46.276 1.00 75.47 59 1.A 415 ? 1 +ATOM C CA ARG 1.A 1 59 . 30.653 17.207 46.052 1.00 67.45 59 1.A 416 ? 1 +ATOM C C ARG 1.A 1 59 . 31.067 18.341 45.145 1.00 57.92 59 1.A 417 ? 1 +ATOM O O ARG 1.A 1 59 . 30.485 18.556 44.092 1.00 66.65 59 1.A 418 ? 1 +ATOM C CB ARG 1.A 1 59 . 31.050 15.835 45.489 1.00 70.88 59 1.A 419 ? 1 +ATOM C CG ARG 1.A 1 59 . 30.658 14.660 46.388 1.00 56.53 59 1.A 420 ? 1 +ATOM C CD ARG 1.A 1 59 . 31.641 14.374 47.544 1.00 82.96 59 1.A 421 ? 1 +ATOM N NE ARG 1.A 1 59 . 32.493 15.508 47.956 1.00 79.73 59 1.A 422 ? 1 +ATOM C CZ ARG 1.A 1 59 . 33.832 15.486 47.965 1.00 77.21 59 1.A 423 ? 1 +ATOM N NH1 ARG 1.A 1 59 . 34.523 14.416 47.590 0.00 75.57 59 1.A 424 ? 1 +ATOM N NH2 ARG 1.A 1 59 . 34.495 16.573 48.361 0.00 75.57 59 1.A 425 ? 1 +ATOM N N THR 1.A 1 60 . 32.028 19.112 45.573 1.00 51.66 60 1.A 426 ? 1 +ATOM C CA THR 1.A 1 60 . 32.458 20.204 44.751 1.00 54.74 60 1.A 427 ? 1 +ATOM C C THR 1.A 1 60 . 33.185 19.639 43.525 1.00 47.12 60 1.A 428 ? 1 +ATOM O O THR 1.A 1 60 . 33.589 20.370 42.622 0.00 46.06 60 1.A 429 ? 1 +ATOM C CB THR 1.A 1 60 . 33.308 21.149 45.606 1.00 62.81 60 1.A 430 ? 1 +ATOM O OG1 THR 1.A 1 60 . 34.632 21.195 45.111 0.00 45.52 60 1.A 431 ? 1 +ATOM C CG2 THR 1.A 1 60 . 33.305 20.631 47.042 1.00 45.62 60 1.A 432 ? 1 +ATOM N N GLN 1.A 1 61 . 33.327 18.287 43.524 1.00 35.94 61 1.A 433 ? 1 +ATOM C CA GLN 1.A 1 61 . 33.973 17.599 42.442 1.00 24.84 61 1.A 434 ? 1 +ATOM C C GLN 1.A 1 61 . 33.366 16.264 42.107 1.00 26.06 61 1.A 435 ? 1 +ATOM O O GLN 1.A 1 61 . 33.985 15.198 42.303 1.00 23.89 61 1.A 436 ? 1 +ATOM C CB GLN 1.A 1 61 . 35.433 17.391 42.741 1.00 13.87 61 1.A 437 ? 1 +ATOM C CG GLN 1.A 1 61 . 36.143 18.705 42.933 1.00 4.00 61 1.A 438 ? 1 +ATOM C CD GLN 1.A 1 61 . 37.569 18.390 43.291 1.00 4.79 61 1.A 439 ? 1 +ATOM O OE1 GLN 1.A 1 61 . 38.482 19.112 42.905 1.00 52.15 61 1.A 440 ? 1 +ATOM N NE2 GLN 1.A 1 61 . 37.766 17.313 44.043 1.00 46.61 61 1.A 441 ? 1 +ATOM N N PRO 1.A 1 62 . 32.218 16.360 41.476 1.00 22.10 62 1.A 442 ? 1 +ATOM C CA PRO 1.A 1 62 . 31.404 15.227 41.039 1.00 35.43 62 1.A 443 ? 1 +ATOM C C PRO 1.A 1 62 . 31.961 14.388 39.900 1.00 37.88 62 1.A 444 ? 1 +ATOM O O PRO 1.A 1 62 . 32.848 14.773 39.115 1.00 41.16 62 1.A 445 ? 1 +ATOM C CB PRO 1.A 1 62 . 30.136 15.841 40.465 1.00 21.54 62 1.A 446 ? 1 +ATOM C CG PRO 1.A 1 62 . 30.633 17.178 39.967 1.00 16.22 62 1.A 447 ? 1 +ATOM C CD PRO 1.A 1 62 . 31.992 17.501 40.606 1.00 4.00 62 1.A 448 ? 1 +ATOM N N THR 1.A 1 63 . 31.324 13.231 39.833 1.00 32.42 63 1.A 449 ? 1 +ATOM C CA THR 1.A 1 63 . 31.537 12.260 38.810 1.00 28.77 63 1.A 450 ? 1 +ATOM C C THR 1.A 1 63 . 30.452 12.434 37.736 1.00 34.32 63 1.A 451 ? 1 +ATOM O O THR 1.A 1 63 . 29.311 12.812 38.011 1.00 40.98 63 1.A 452 ? 1 +ATOM C CB THR 1.A 1 63 . 31.668 10.821 39.357 1.00 8.44 63 1.A 453 ? 1 +ATOM O OG1 THR 1.A 1 63 . 30.469 10.331 39.864 1.00 62.84 63 1.A 454 ? 1 +ATOM C CG2 THR 1.A 1 63 . 32.716 10.770 40.454 1.00 63.96 63 1.A 455 ? 1 +ATOM N N PHE 1.A 1 64 . 30.846 12.261 36.501 1.00 29.31 64 1.A 456 ? 1 +ATOM C CA PHE 1.A 1 64 . 29.941 12.440 35.419 1.00 19.28 64 1.A 457 ? 1 +ATOM C C PHE 1.A 1 64 . 30.218 11.427 34.315 1.00 20.21 64 1.A 458 ? 1 +ATOM O O PHE 1.A 1 64 . 31.261 10.766 34.230 1.00 14.17 64 1.A 459 ? 1 +ATOM C CB PHE 1.A 1 64 . 30.087 13.880 34.936 1.00 22.94 64 1.A 460 ? 1 +ATOM C CG PHE 1.A 1 64 . 31.377 14.140 34.184 1.00 31.23 64 1.A 461 ? 1 +ATOM C CD1 PHE 1.A 1 64 . 31.529 13.776 32.848 1.00 41.00 64 1.A 462 ? 1 +ATOM C CD2 PHE 1.A 1 64 . 32.465 14.768 34.792 1.00 34.03 64 1.A 463 ? 1 +ATOM C CE1 PHE 1.A 1 64 . 32.728 14.029 32.168 1.00 45.39 64 1.A 464 ? 1 +ATOM C CE2 PHE 1.A 1 64 . 33.673 15.038 34.131 1.00 17.74 64 1.A 465 ? 1 +ATOM C CZ PHE 1.A 1 64 . 33.798 14.680 32.790 1.00 24.98 64 1.A 466 ? 1 +ATOM N N GLY 1.A 1 65 . 29.236 11.310 33.475 1.00 30.75 65 1.A 467 ? 1 +ATOM C CA GLY 1.A 1 65 . 29.243 10.419 32.329 1.00 36.64 65 1.A 468 ? 1 +ATOM C C GLY 1.A 1 65 . 28.212 10.890 31.311 1.00 29.35 65 1.A 469 ? 1 +ATOM O O GLY 1.A 1 65 . 27.229 11.529 31.615 1.00 36.03 65 1.A 470 ? 1 +ATOM N N PHE 1.A 1 66 . 28.450 10.650 30.084 1.00 32.04 66 1.A 471 ? 1 +ATOM C CA PHE 1.A 1 66 . 27.488 11.082 29.110 1.00 34.24 66 1.A 472 ? 1 +ATOM C C PHE 1.A 1 66 . 27.784 10.258 27.920 1.00 27.94 66 1.A 473 ? 1 +ATOM O O PHE 1.A 1 66 . 28.909 9.694 27.882 1.00 13.31 66 1.A 474 ? 1 +ATOM C CB PHE 1.A 1 66 . 27.541 12.585 28.786 1.00 24.94 66 1.A 475 ? 1 +ATOM C CG PHE 1.A 1 66 . 28.925 13.066 28.334 1.00 5.10 66 1.A 476 ? 1 +ATOM C CD1 PHE 1.A 1 66 . 29.345 12.988 27.011 1.00 15.21 66 1.A 477 ? 1 +ATOM C CD2 PHE 1.A 1 66 . 29.786 13.718 29.213 1.00 8.17 66 1.A 478 ? 1 +ATOM C CE1 PHE 1.A 1 66 . 30.588 13.488 26.617 1.00 20.45 66 1.A 479 ? 1 +ATOM C CE2 PHE 1.A 1 66 . 31.056 14.189 28.868 1.00 4.14 66 1.A 480 ? 1 +ATOM C CZ PHE 1.A 1 66 . 31.461 14.064 27.545 1.00 17.62 66 1.A 481 ? 1 +ATOM N N THR 1.A 1 67 . 26.773 10.185 27.043 1.00 16.59 67 1.A 482 ? 1 +ATOM C CA THR 1.A 1 67 . 26.854 9.446 25.810 1.00 12.23 67 1.A 483 ? 1 +ATOM C C THR 1.A 1 67 . 26.803 10.320 24.580 1.00 16.16 67 1.A 484 ? 1 +ATOM O O THR 1.A 1 67 . 25.983 11.228 24.461 1.00 21.77 67 1.A 485 ? 1 +ATOM C CB THR 1.A 1 67 . 25.645 8.571 25.625 1.00 19.28 67 1.A 486 ? 1 +ATOM O OG1 THR 1.A 1 67 . 25.401 7.764 26.747 1.00 20.86 67 1.A 487 ? 1 +ATOM C CG2 THR 1.A 1 67 . 25.899 7.766 24.380 1.00 8.38 67 1.A 488 ? 1 +ATOM N N VAL 1.A 1 68 . 27.579 9.963 23.579 1.00 20.80 68 1.A 489 ? 1 +ATOM C CA VAL 1.A 1 68 . 27.467 10.726 22.367 1.00 22.11 68 1.A 490 ? 1 +ATOM C C VAL 1.A 1 68 . 26.879 9.896 21.245 1.00 24.84 68 1.A 491 ? 1 +ATOM O O VAL 1.A 1 68 . 27.491 8.875 20.947 1.00 19.47 68 1.A 492 ? 1 +ATOM C CB VAL 1.A 1 68 . 28.767 11.369 21.943 1.00 13.91 68 1.A 493 ? 1 +ATOM C CG1 VAL 1.A 1 68 . 28.511 12.146 20.668 1.00 24.84 68 1.A 494 ? 1 +ATOM C CG2 VAL 1.A 1 68 . 29.165 12.363 23.017 1.00 25.18 68 1.A 495 ? 1 +ATOM N N ASN 1.A 1 69 . 25.676 10.309 20.698 1.00 29.35 69 1.A 496 ? 1 +ATOM C CA ASN 1.A 1 69 . 25.013 9.670 19.514 1.00 35.08 69 1.A 497 ? 1 +ATOM C C ASN 1.A 1 69 . 25.535 10.421 18.304 1.00 33.65 69 1.A 498 ? 1 +ATOM O O ASN 1.A 1 69 . 25.065 11.538 18.002 1.00 21.61 69 1.A 499 ? 1 +ATOM C CB ASN 1.A 1 69 . 23.442 9.646 19.430 1.00 26.80 69 1.A 500 ? 1 +ATOM C CG ASN 1.A 1 69 . 22.849 8.732 18.324 1.00 73.18 69 1.A 501 ? 1 +ATOM O OD1 ASN 1.A 1 69 . 21.690 8.301 18.390 1.00 47.88 69 1.A 502 ? 1 +ATOM N ND2 ASN 1.A 1 69 . 23.608 8.466 17.256 1.00 56.75 69 1.A 503 ? 1 +ATOM N N TRP 1.A 1 70 . 26.540 9.803 17.671 1.00 28.35 70 1.A 504 ? 1 +ATOM C CA TRP 1.A 1 70 . 27.231 10.375 16.569 1.00 22.85 70 1.A 505 ? 1 +ATOM C C TRP 1.A 1 70 . 26.245 10.521 15.441 1.00 42.04 70 1.A 506 ? 1 +ATOM O O TRP 1.A 1 70 . 25.442 9.607 15.224 1.00 45.33 70 1.A 507 ? 1 +ATOM C CB TRP 1.A 1 70 . 28.374 9.443 16.229 1.00 13.48 70 1.A 508 ? 1 +ATOM C CG TRP 1.A 1 70 . 29.496 9.490 17.198 1.00 31.47 70 1.A 509 ? 1 +ATOM C CD1 TRP 1.A 1 70 . 30.065 8.393 17.688 1.00 31.96 70 1.A 510 ? 1 +ATOM C CD2 TRP 1.A 1 70 . 30.197 10.641 17.798 1.00 33.63 70 1.A 511 ? 1 +ATOM N NE1 TRP 1.A 1 70 . 31.033 8.753 18.585 1.00 39.86 70 1.A 512 ? 1 +ATOM C CE2 TRP 1.A 1 70 . 31.198 10.115 18.615 1.00 26.68 70 1.A 513 ? 1 +ATOM C CE3 TRP 1.A 1 70 . 30.128 12.041 17.686 1.00 33.30 70 1.A 514 ? 1 +ATOM C CZ2 TRP 1.A 1 70 . 32.115 10.918 19.315 1.00 24.55 70 1.A 515 ? 1 +ATOM C CZ3 TRP 1.A 1 70 . 31.068 12.831 18.339 1.00 29.78 70 1.A 516 ? 1 +ATOM C CH2 TRP 1.A 1 70 . 32.022 12.285 19.186 1.00 30.49 70 1.A 517 ? 1 +ATOM N N LYS 1.A 1 71 . 26.250 11.697 14.783 1.00 39.39 71 1.A 518 ? 1 +ATOM C CA LYS 1.A 1 71 . 25.293 11.928 13.732 1.00 32.80 71 1.A 519 ? 1 +ATOM C C LYS 1.A 1 71 . 25.791 11.487 12.393 1.00 27.40 71 1.A 520 ? 1 +ATOM O O LYS 1.A 1 71 . 25.068 11.148 11.485 1.00 30.93 71 1.A 521 ? 1 +ATOM C CB LYS 1.A 1 71 . 24.665 13.306 13.741 1.00 39.94 71 1.A 522 ? 1 +ATOM C CG LYS 1.A 1 71 . 23.239 13.156 14.200 1.00 39.42 71 1.A 523 ? 1 +ATOM C CD LYS 1.A 1 71 . 22.973 11.667 14.427 1.00 32.94 71 1.A 524 ? 1 +ATOM C CE LYS 1.A 1 71 . 21.636 11.401 15.086 1.00 52.97 71 1.A 525 ? 1 +ATOM N NZ LYS 1.A 1 71 . 21.057 12.611 15.710 1.00 75.68 71 1.A 526 ? 1 +ATOM N N PHE 1.A 1 72 . 27.054 11.386 12.319 1.00 24.61 72 1.A 527 ? 1 +ATOM C CA PHE 1.A 1 72 . 27.645 10.972 11.112 1.00 18.18 72 1.A 528 ? 1 +ATOM C C PHE 1.A 1 72 . 28.173 9.540 11.129 1.00 20.99 72 1.A 529 ? 1 +ATOM O O PHE 1.A 1 72 . 28.716 9.120 10.136 1.00 33.33 72 1.A 530 ? 1 +ATOM C CB PHE 1.A 1 72 . 28.711 12.018 10.703 1.00 30.18 72 1.A 531 ? 1 +ATOM C CG PHE 1.A 1 72 . 29.762 12.141 11.753 1.00 19.27 72 1.A 532 ? 1 +ATOM C CD1 PHE 1.A 1 72 . 29.486 12.831 12.934 1.00 16.39 72 1.A 533 ? 1 +ATOM C CD2 PHE 1.A 1 72 . 30.975 11.480 11.590 1.00 20.27 72 1.A 534 ? 1 +ATOM C CE1 PHE 1.A 1 72 . 30.427 12.837 13.956 1.00 14.15 72 1.A 535 ? 1 +ATOM C CE2 PHE 1.A 1 72 . 31.961 11.550 12.573 1.00 21.80 72 1.A 536 ? 1 +ATOM C CZ PHE 1.A 1 72 . 31.655 12.193 13.770 1.00 13.69 72 1.A 537 ? 1 +ATOM N N SER 1.A 1 73 . 28.036 8.739 12.205 1.00 26.28 73 1.A 538 ? 1 +ATOM C CA SER 1.A 1 73 . 28.549 7.348 12.135 1.00 18.48 73 1.A 539 ? 1 +ATOM C C SER 1.A 1 73 . 27.668 6.369 12.773 1.00 14.03 73 1.A 540 ? 1 +ATOM O O SER 1.A 1 73 . 26.941 6.712 13.661 1.00 27.98 73 1.A 541 ? 1 +ATOM C CB SER 1.A 1 73 . 29.977 7.129 12.632 1.00 28.46 73 1.A 542 ? 1 +ATOM O OG SER 1.A 1 73 . 30.137 7.550 13.964 1.00 11.65 73 1.A 543 ? 1 +ATOM N N GLU 1.A 1 74 . 27.734 5.127 12.382 1.00 20.13 74 1.A 544 ? 1 +ATOM C CA GLU 1.A 1 74 . 26.878 4.158 13.067 1.00 25.03 74 1.A 545 ? 1 +ATOM C C GLU 1.A 1 74 . 27.438 3.947 14.470 1.00 30.87 74 1.A 546 ? 1 +ATOM O O GLU 1.A 1 74 . 27.025 3.073 15.223 1.00 28.99 74 1.A 547 ? 1 +ATOM C CB GLU 1.A 1 74 . 26.845 2.785 12.347 1.00 19.25 74 1.A 548 ? 1 +ATOM C CG GLU 1.A 1 74 . 27.159 2.838 10.849 1.00 54.33 74 1.A 549 ? 1 +ATOM C CD GLU 1.A 1 74 . 26.540 1.717 10.059 1.00 51.55 74 1.A 550 ? 1 +ATOM O OE1 GLU 1.A 1 74 . 27.136 0.562 10.243 1.00 49.04 74 1.A 551 ? 1 +ATOM O OE2 GLU 1.A 1 74 . 25.653 1.890 9.243 1.00 57.14 74 1.A 552 ? 1 +ATOM N N SER 1.A 1 75 . 28.444 4.755 14.767 1.00 29.62 75 1.A 553 ? 1 +ATOM C CA SER 1.A 1 75 . 29.195 4.719 15.998 1.00 23.18 75 1.A 554 ? 1 +ATOM C C SER 1.A 1 75 . 28.648 5.471 17.226 1.00 21.18 75 1.A 555 ? 1 +ATOM O O SER 1.A 1 75 . 28.051 6.559 17.121 1.00 21.45 75 1.A 556 ? 1 +ATOM C CB SER 1.A 1 75 . 30.562 5.219 15.665 1.00 4.00 75 1.A 557 ? 1 +ATOM O OG SER 1.A 1 75 . 31.451 4.845 16.666 1.00 48.18 75 1.A 558 ? 1 +ATOM N N THR 1.A 1 76 . 28.959 4.881 18.401 1.00 19.91 76 1.A 559 ? 1 +ATOM C CA THR 1.A 1 76 . 28.659 5.419 19.763 1.00 22.40 76 1.A 560 ? 1 +ATOM C C THR 1.A 1 76 . 29.869 5.628 20.652 1.00 15.39 76 1.A 561 ? 1 +ATOM O O THR 1.A 1 76 . 30.700 4.736 20.816 1.00 22.34 76 1.A 562 ? 1 +ATOM C CB THR 1.A 1 76 . 27.571 4.725 20.640 1.00 4.00 76 1.A 563 ? 1 +ATOM O OG1 THR 1.A 1 76 . 26.676 3.983 19.853 1.00 47.96 76 1.A 564 ? 1 +ATOM C CG2 THR 1.A 1 76 . 26.763 5.810 21.331 1.00 45.22 76 1.A 565 ? 1 +ATOM N N THR 1.A 1 77 . 29.897 6.783 21.297 1.00 15.83 77 1.A 566 ? 1 +ATOM C CA THR 1.A 1 77 . 30.934 7.064 22.282 1.00 22.56 77 1.A 567 ? 1 +ATOM C C THR 1.A 1 77 . 30.397 7.318 23.690 1.00 28.14 77 1.A 568 ? 1 +ATOM O O THR 1.A 1 77 . 29.328 7.905 23.925 1.00 32.32 77 1.A 569 ? 1 +ATOM C CB THR 1.A 1 77 . 31.828 8.188 21.826 1.00 23.79 77 1.A 570 ? 1 +ATOM O OG1 THR 1.A 1 77 . 32.267 7.852 20.534 1.00 13.29 77 1.A 571 ? 1 +ATOM C CG2 THR 1.A 1 77 . 33.005 8.374 22.766 1.00 12.78 77 1.A 572 ? 1 +ATOM N N VAL 1.A 1 78 . 31.152 6.856 24.645 1.00 26.81 78 1.A 573 ? 1 +ATOM C CA VAL 1.A 1 78 . 30.788 7.088 26.025 1.00 13.14 78 1.A 574 ? 1 +ATOM C C VAL 1.A 1 78 . 31.936 7.715 26.767 1.00 18.33 78 1.A 575 ? 1 +ATOM O O VAL 1.A 1 78 . 33.136 7.331 26.599 1.00 17.84 78 1.A 576 ? 1 +ATOM C CB VAL 1.A 1 78 . 30.321 5.852 26.790 1.00 6.01 78 1.A 577 ? 1 +ATOM C CG1 VAL 1.A 1 78 . 29.195 5.196 26.043 1.00 26.50 78 1.A 578 ? 1 +ATOM C CG2 VAL 1.A 1 78 . 31.424 4.832 27.025 1.00 5.30 78 1.A 579 ? 1 +ATOM N N PHE 1.A 1 79 . 31.554 8.687 27.598 1.00 25.27 79 1.A 580 ? 1 +ATOM C CA PHE 1.A 1 79 . 32.533 9.338 28.455 1.00 32.63 79 1.A 581 ? 1 +ATOM C C PHE 1.A 1 79 . 32.154 9.301 29.929 1.00 20.55 79 1.A 582 ? 1 +ATOM O O PHE 1.A 1 79 . 31.003 9.442 30.357 1.00 13.99 79 1.A 583 ? 1 +ATOM C CB PHE 1.A 1 79 . 32.856 10.805 28.080 1.00 53.83 79 1.A 584 ? 1 +ATOM C CG PHE 1.A 1 79 . 33.511 11.139 26.733 1.00 25.58 79 1.A 585 ? 1 +ATOM C CD1 PHE 1.A 1 79 . 32.855 10.946 25.509 1.00 19.14 79 1.A 586 ? 1 +ATOM C CD2 PHE 1.A 1 79 . 34.784 11.716 26.738 1.00 5.36 79 1.A 587 ? 1 +ATOM C CE1 PHE 1.A 1 79 . 33.468 11.318 24.310 1.00 25.22 79 1.A 588 ? 1 +ATOM C CE2 PHE 1.A 1 79 . 35.407 12.068 25.544 1.00 11.16 79 1.A 589 ? 1 +ATOM C CZ PHE 1.A 1 79 . 34.729 11.921 24.336 1.00 12.19 79 1.A 590 ? 1 +ATOM N N THR 1.A 1 80 . 33.173 9.095 30.696 1.00 21.29 80 1.A 591 ? 1 +ATOM C CA THR 1.A 1 80 . 33.043 9.184 32.095 1.00 23.91 80 1.A 592 ? 1 +ATOM C C THR 1.A 1 80 . 34.229 9.859 32.678 1.00 24.42 80 1.A 593 ? 1 +ATOM O O THR 1.A 1 80 . 35.317 9.777 32.119 1.00 35.29 80 1.A 594 ? 1 +ATOM C CB THR 1.A 1 80 . 32.601 7.995 32.881 1.00 25.85 80 1.A 595 ? 1 +ATOM O OG1 THR 1.A 1 80 . 32.468 8.536 34.181 1.00 32.94 80 1.A 596 ? 1 +ATOM C CG2 THR 1.A 1 80 . 33.750 7.003 32.879 1.00 13.93 80 1.A 597 ? 1 +ATOM N N GLY 1.A 1 81 . 34.002 10.584 33.758 1.00 20.43 81 1.A 598 ? 1 +ATOM C CA GLY 1.A 1 81 . 35.098 11.328 34.340 1.00 22.40 81 1.A 599 ? 1 +ATOM C C GLY 1.A 1 81 . 34.676 12.116 35.561 1.00 27.06 81 1.A 600 ? 1 +ATOM O O GLY 1.A 1 81 . 33.595 11.927 36.107 1.00 32.31 81 1.A 601 ? 1 +ATOM N N GLN 1.A 1 82 . 35.559 12.989 35.975 1.00 21.20 82 1.A 602 ? 1 +ATOM C CA GLN 1.A 1 82 . 35.347 13.806 37.125 1.00 23.89 82 1.A 603 ? 1 +ATOM C C GLN 1.A 1 82 . 35.756 15.253 36.868 1.00 44.29 82 1.A 604 ? 1 +ATOM O O GLN 1.A 1 82 . 36.784 15.586 36.192 1.00 42.46 82 1.A 605 ? 1 +ATOM C CB GLN 1.A 1 82 . 36.128 13.270 38.316 1.00 12.15 82 1.A 606 ? 1 +ATOM C CG GLN 1.A 1 82 . 35.550 13.773 39.649 1.00 10.50 82 1.A 607 ? 1 +ATOM C CD GLN 1.A 1 82 . 36.286 13.102 40.764 1.00 8.28 82 1.A 608 ? 1 +ATOM O OE1 GLN 1.A 1 82 . 37.475 12.735 40.590 1.00 41.94 82 1.A 609 ? 1 +ATOM N NE2 GLN 1.A 1 82 . 35.662 13.070 41.951 1.00 49.47 82 1.A 610 ? 1 +ATOM N N CYS 1.A 1 83 . 34.915 16.128 37.417 1.00 39.95 83 1.A 611 ? 1 +ATOM C CA CYS 1.A 1 83 . 35.166 17.532 37.296 1.00 37.61 83 1.A 612 ? 1 +ATOM C C CYS 1.A 1 83 . 36.024 17.936 38.476 1.00 35.69 83 1.A 613 ? 1 +ATOM O O CYS 1.A 1 83 . 35.664 17.736 39.619 1.00 47.56 83 1.A 614 ? 1 +ATOM C CB CYS 1.A 1 83 . 33.839 18.282 37.288 1.00 44.32 83 1.A 615 ? 1 +ATOM S SG CYS 1.A 1 83 . 34.071 20.029 36.884 1.00 47.86 83 1.A 616 ? 1 +ATOM N N PHE 1.A 1 84 . 37.158 18.501 38.193 1.00 28.28 84 1.A 617 ? 1 +ATOM C CA PHE 1.A 1 84 . 38.093 18.894 39.203 1.00 23.50 84 1.A 618 ? 1 +ATOM C C PHE 1.A 1 84 . 38.374 20.402 39.238 1.00 41.85 84 1.A 619 ? 1 +ATOM O O PHE 1.A 1 84 . 38.384 21.136 38.253 1.00 35.18 84 1.A 620 ? 1 +ATOM C CB PHE 1.A 1 84 . 39.440 18.229 38.997 1.00 8.36 84 1.A 621 ? 1 +ATOM C CG PHE 1.A 1 84 . 39.471 16.784 39.259 1.00 24.62 84 1.A 622 ? 1 +ATOM C CD1 PHE 1.A 1 84 . 39.270 15.821 38.270 1.00 40.62 84 1.A 623 ? 1 +ATOM C CD2 PHE 1.A 1 84 . 39.914 16.366 40.497 1.00 36.48 84 1.A 624 ? 1 +ATOM C CE1 PHE 1.A 1 84 . 39.475 14.464 38.537 1.00 36.45 84 1.A 625 ? 1 +ATOM C CE2 PHE 1.A 1 84 . 40.067 15.019 40.811 1.00 39.94 84 1.A 626 ? 1 +ATOM C CZ PHE 1.A 1 84 . 39.815 14.068 39.817 1.00 42.26 84 1.A 627 ? 1 +ATOM N N ILE 1.A 1 85 . 38.638 20.858 40.453 1.00 58.86 85 1.A 628 ? 1 +ATOM C CA ILE 1.A 1 85 . 38.941 22.242 40.697 1.00 52.57 85 1.A 629 ? 1 +ATOM C C ILE 1.A 1 85 . 40.407 22.364 41.043 1.00 55.53 85 1.A 630 ? 1 +ATOM O O ILE 1.A 1 85 . 40.873 22.045 42.145 1.00 48.68 85 1.A 631 ? 1 +ATOM C CB ILE 1.A 1 85 . 38.100 22.949 41.770 1.00 36.95 85 1.A 632 ? 1 +ATOM C CG1 ILE 1.A 1 85 . 36.661 23.334 41.378 1.00 12.59 85 1.A 633 ? 1 +ATOM C CG2 ILE 1.A 1 85 . 38.856 24.217 42.054 1.00 17.40 85 1.A 634 ? 1 +ATOM C CD1 ILE 1.A 1 85 . 36.402 23.246 39.877 0.00 76.54 85 1.A 635 ? 1 +ATOM N N ASP 1.A 1 86 . 41.122 22.808 40.040 1.00 70.53 86 1.A 636 ? 1 +ATOM C CA ASP 1.A 1 86 . 42.546 23.040 40.073 1.00 78.30 86 1.A 637 ? 1 +ATOM C C ASP 1.A 1 86 . 42.995 23.990 41.198 1.00 72.68 86 1.A 638 ? 1 +ATOM O O ASP 1.A 1 86 . 42.178 24.605 41.949 1.00 61.17 86 1.A 639 ? 1 +ATOM C CB ASP 1.A 1 86 . 42.944 23.666 38.706 1.00 85.30 86 1.A 640 ? 1 +ATOM C CG ASP 1.A 1 86 . 44.209 23.127 38.114 1.00 90.00 86 1.A 641 ? 1 +ATOM O OD1 ASP 1.A 1 86 . 44.604 22.005 38.686 1.00 90.00 86 1.A 642 ? 1 +ATOM O OD2 ASP 1.A 1 86 . 44.845 23.747 37.271 1.00 90.00 86 1.A 643 ? 1 +ATOM N N ARG 1.A 1 87 . 44.341 24.133 41.220 1.00 65.53 87 1.A 644 ? 1 +ATOM C CA ARG 1.A 1 87 . 45.046 25.014 42.106 0.00 58.68 87 1.A 645 ? 1 +ATOM C C ARG 1.A 1 87 . 44.998 26.394 41.491 0.00 59.68 87 1.A 646 ? 1 +ATOM O O ARG 1.A 1 87 . 44.946 27.402 42.191 0.00 60.14 87 1.A 647 ? 1 +ATOM C CB ARG 1.A 1 87 . 46.479 24.561 42.339 0.00 55.68 87 1.A 648 ? 1 +ATOM C CG ARG 1.A 1 87 . 47.222 24.264 41.045 0.00 58.60 87 1.A 649 ? 1 +ATOM C CD ARG 1.A 1 87 . 48.665 23.839 41.280 0.00 53.48 87 1.A 650 ? 1 +ATOM N NE ARG 1.A 1 87 . 49.624 24.913 41.037 0.00 51.26 87 1.A 651 ? 1 +ATOM C CZ ARG 1.A 1 87 . 50.744 25.081 41.733 0.00 46.40 87 1.A 652 ? 1 +ATOM N NH1 ARG 1.A 1 87 . 51.083 24.270 42.731 0.00 44.59 87 1.A 653 ? 1 +ATOM N NH2 ARG 1.A 1 87 . 51.550 26.093 41.422 0.00 44.59 87 1.A 654 ? 1 +ATOM N N ASN 1.A 1 88 . 44.925 26.426 40.157 1.00 61.75 88 1.A 655 ? 1 +ATOM C CA ASN 1.A 1 88 . 44.781 27.699 39.454 1.00 60.71 88 1.A 656 ? 1 +ATOM C C ASN 1.A 1 88 . 43.356 28.254 39.747 1.00 71.30 88 1.A 657 ? 1 +ATOM O O ASN 1.A 1 88 . 43.007 29.393 39.417 1.00 77.55 88 1.A 658 ? 1 +ATOM C CB ASN 1.A 1 88 . 44.884 27.521 37.923 0.00 56.07 88 1.A 659 ? 1 +ATOM C CG ASN 1.A 1 88 . 46.268 27.242 37.371 0.00 90.00 88 1.A 660 ? 1 +ATOM O OD1 ASN 1.A 1 88 . 47.286 27.447 38.048 0.00 27.99 88 1.A 661 ? 1 +ATOM N ND2 ASN 1.A 1 88 . 46.310 26.792 36.119 0.00 27.99 88 1.A 662 ? 1 +ATOM N N GLY 1.A 1 89 . 42.485 27.420 40.328 1.00 66.57 89 1.A 663 ? 1 +ATOM C CA GLY 1.A 1 89 . 41.106 27.823 40.558 1.00 59.59 89 1.A 664 ? 1 +ATOM C C GLY 1.A 1 89 . 40.243 27.434 39.354 1.00 52.80 89 1.A 665 ? 1 +ATOM O O GLY 1.A 1 89 . 39.004 27.644 39.317 1.00 52.73 89 1.A 666 ? 1 +ATOM N N LYS 1.A 1 90 . 40.928 26.803 38.388 1.00 47.51 90 1.A 667 ? 1 +ATOM C CA LYS 1.A 1 90 . 40.334 26.395 37.125 1.00 46.80 90 1.A 668 ? 1 +ATOM C C LYS 1.A 1 90 . 39.751 25.010 37.031 1.00 47.87 90 1.A 669 ? 1 +ATOM O O LYS 1.A 1 90 . 40.349 24.047 37.457 1.00 67.40 90 1.A 670 ? 1 +ATOM C CB LYS 1.A 1 90 . 41.269 26.623 35.958 1.00 44.43 90 1.A 671 ? 1 +ATOM C CG LYS 1.A 1 90 . 42.702 26.244 36.224 1.00 36.68 90 1.A 672 ? 1 +ATOM C CD LYS 1.A 1 90 . 43.653 26.960 35.275 0.00 60.90 90 1.A 673 ? 1 +ATOM C CE LYS 1.A 1 90 . 43.696 26.366 33.874 0.00 51.86 90 1.A 674 ? 1 +ATOM N NZ LYS 1.A 1 90 . 45.064 26.259 33.344 0.00 39.11 90 1.A 675 ? 1 +ATOM N N GLU 1.A 1 91 . 38.617 24.905 36.346 1.00 45.67 91 1.A 676 ? 1 +ATOM C CA GLU 1.A 1 91 . 37.915 23.633 36.073 1.00 42.58 91 1.A 677 ? 1 +ATOM C C GLU 1.A 1 91 . 38.641 22.634 35.132 1.00 45.99 91 1.A 678 ? 1 +ATOM O O GLU 1.A 1 91 . 39.392 22.983 34.186 1.00 45.88 91 1.A 679 ? 1 +ATOM C CB GLU 1.A 1 91 . 36.498 23.899 35.554 1.00 26.71 91 1.A 680 ? 1 +ATOM C CG GLU 1.A 1 91 . 35.438 23.854 36.649 1.00 90.00 91 1.A 681 ? 1 +ATOM C CD GLU 1.A 1 91 . 34.426 24.902 36.391 1.00 90.00 91 1.A 682 ? 1 +ATOM O OE1 GLU 1.A 1 91 . 34.728 25.959 35.847 1.00 64.84 91 1.A 683 ? 1 +ATOM O OE2 GLU 1.A 1 91 . 33.195 24.508 36.675 1.00 59.53 91 1.A 684 ? 1 +ATOM N N VAL 1.A 1 92 . 38.380 21.341 35.380 1.00 36.75 92 1.A 685 ? 1 +ATOM C CA VAL 1.A 1 92 . 39.035 20.314 34.593 1.00 26.64 92 1.A 686 ? 1 +ATOM C C VAL 1.A 1 92 . 38.326 18.993 34.534 1.00 31.71 92 1.A 687 ? 1 +ATOM O O VAL 1.A 1 92 . 38.282 18.173 35.456 1.00 38.01 92 1.A 688 ? 1 +ATOM C CB VAL 1.A 1 92 . 40.485 20.071 34.974 1.00 35.57 92 1.A 689 ? 1 +ATOM C CG1 VAL 1.A 1 92 . 41.378 20.101 33.757 1.00 51.81 92 1.A 690 ? 1 +ATOM C CG2 VAL 1.A 1 92 . 40.976 21.060 36.027 0.00 51.14 92 1.A 691 ? 1 +ATOM N N LEU 1.A 1 93 . 37.803 18.722 33.394 1.00 29.47 93 1.A 692 ? 1 +ATOM C CA LEU 1.A 1 93 . 37.262 17.429 33.250 1.00 18.73 93 1.A 693 ? 1 +ATOM C C LEU 1.A 1 93 . 38.362 16.460 32.868 1.00 13.53 93 1.A 694 ? 1 +ATOM O O LEU 1.A 1 93 . 39.012 16.613 31.822 1.00 18.03 93 1.A 695 ? 1 +ATOM C CB LEU 1.A 1 93 . 36.354 17.409 32.045 1.00 10.71 93 1.A 696 ? 1 +ATOM C CG LEU 1.A 1 93 . 34.927 17.853 32.361 1.00 40.65 93 1.A 697 ? 1 +ATOM C CD1 LEU 1.A 1 93 . 34.865 18.915 33.460 1.00 5.70 93 1.A 698 ? 1 +ATOM C CD2 LEU 1.A 1 93 . 34.212 18.458 31.152 1.00 12.39 93 1.A 699 ? 1 +ATOM N N LYS 1.A 1 94 . 38.559 15.502 33.713 1.00 24.89 94 1.A 700 ? 1 +ATOM C CA LYS 1.A 1 94 . 39.472 14.410 33.425 1.00 19.63 94 1.A 701 ? 1 +ATOM C C LYS 1.A 1 94 . 38.585 13.231 33.107 1.00 18.28 94 1.A 702 ? 1 +ATOM O O LYS 1.A 1 94 . 37.984 12.629 34.002 1.00 26.38 94 1.A 703 ? 1 +ATOM C CB LYS 1.A 1 94 . 40.357 14.123 34.628 1.00 17.39 94 1.A 704 ? 1 +ATOM C CG LYS 1.A 1 94 . 41.326 15.259 34.943 1.00 7.73 94 1.A 705 ? 1 +ATOM C CD LYS 1.A 1 94 . 42.715 14.762 35.341 1.00 14.02 94 1.A 706 ? 1 +ATOM C CE LYS 1.A 1 94 . 43.621 14.490 34.138 1.00 4.51 94 1.A 707 ? 1 +ATOM N NZ LYS 1.A 1 94 . 43.960 13.068 33.985 1.00 42.02 94 1.A 708 ? 1 +ATOM N N THR 1.A 1 95 . 38.492 12.938 31.844 1.00 21.81 95 1.A 709 ? 1 +ATOM C CA THR 1.A 1 95 . 37.609 11.879 31.390 1.00 15.86 95 1.A 710 ? 1 +ATOM C C THR 1.A 1 95 . 38.391 10.715 30.816 1.00 26.03 95 1.A 711 ? 1 +ATOM O O THR 1.A 1 95 . 39.628 10.701 30.840 1.00 41.79 95 1.A 712 ? 1 +ATOM C CB THR 1.A 1 95 . 36.682 12.426 30.315 1.00 14.68 95 1.A 713 ? 1 +ATOM O OG1 THR 1.A 1 95 . 37.455 13.040 29.297 1.00 21.86 95 1.A 714 ? 1 +ATOM C CG2 THR 1.A 1 95 . 35.705 13.474 30.851 1.00 11.49 95 1.A 715 ? 1 +ATOM N N MET 1.A 1 96 . 37.599 9.808 30.332 1.00 14.48 96 1.A 716 ? 1 +ATOM C CA MET 1.A 1 96 . 38.034 8.570 29.711 1.00 8.20 96 1.A 717 ? 1 +ATOM C C MET 1.A 1 96 . 36.874 8.106 28.873 1.00 9.59 96 1.A 718 ? 1 +ATOM O O MET 1.A 1 96 . 35.713 8.181 29.286 1.00 7.48 96 1.A 719 ? 1 +ATOM C CB MET 1.A 1 96 . 38.347 7.554 30.802 1.00 4.88 96 1.A 720 ? 1 +ATOM C CG MET 1.A 1 96 . 39.219 6.402 30.323 1.00 16.97 96 1.A 721 ? 1 +ATOM S SD MET 1.A 1 96 . 40.556 6.051 31.439 1.00 29.26 96 1.A 722 ? 1 +ATOM C CE MET 1.A 1 96 . 41.765 5.031 30.630 1.00 8.03 96 1.A 723 ? 1 +ATOM N N TRP 1.A 1 97 . 37.144 7.630 27.699 1.00 13.94 97 1.A 724 ? 1 +ATOM C CA TRP 1.A 1 97 . 36.038 7.251 26.850 1.00 21.53 97 1.A 725 ? 1 +ATOM C C TRP 1.A 1 97 . 36.207 5.929 26.245 1.00 13.74 97 1.A 726 ? 1 +ATOM O O TRP 1.A 1 97 . 37.353 5.500 26.190 1.00 8.08 97 1.A 727 ? 1 +ATOM C CB TRP 1.A 1 97 . 35.871 8.270 25.745 1.00 15.99 97 1.A 728 ? 1 +ATOM C CG TRP 1.A 1 97 . 37.202 8.615 25.131 1.00 9.77 97 1.A 729 ? 1 +ATOM C CD1 TRP 1.A 1 97 . 37.988 9.647 25.446 1.00 17.28 97 1.A 730 ? 1 +ATOM C CD2 TRP 1.A 1 97 . 37.822 7.861 24.121 1.00 8.18 97 1.A 731 ? 1 +ATOM N NE1 TRP 1.A 1 97 . 39.142 9.549 24.612 1.00 14.44 97 1.A 732 ? 1 +ATOM C CE2 TRP 1.A 1 97 . 39.023 8.493 23.840 1.00 12.01 97 1.A 733 ? 1 +ATOM C CE3 TRP 1.A 1 97 . 37.472 6.706 23.417 1.00 19.50 97 1.A 734 ? 1 +ATOM C CZ2 TRP 1.A 1 97 . 39.918 8.030 22.874 1.00 15.45 97 1.A 735 ? 1 +ATOM C CZ3 TRP 1.A 1 97 . 38.378 6.247 22.443 1.00 20.96 97 1.A 736 ? 1 +ATOM C CH2 TRP 1.A 1 97 . 39.544 6.879 22.185 1.00 20.68 97 1.A 737 ? 1 +ATOM N N LEU 1.A 1 98 . 35.073 5.301 25.845 1.00 22.91 98 1.A 738 ? 1 +ATOM C CA LEU 1.A 1 98 . 34.998 4.017 25.096 1.00 11.55 98 1.A 739 ? 1 +ATOM C C LEU 1.A 1 98 . 34.201 4.335 23.850 1.00 16.21 98 1.A 740 ? 1 +ATOM O O LEU 1.A 1 98 . 33.238 5.113 23.913 1.00 20.59 98 1.A 741 ? 1 +ATOM C CB LEU 1.A 1 98 . 34.374 2.772 25.707 1.00 11.51 98 1.A 742 ? 1 +ATOM C CG LEU 1.A 1 98 . 34.739 2.290 27.108 1.00 4.00 98 1.A 743 ? 1 +ATOM C CD1 LEU 1.A 1 98 . 33.423 1.806 27.715 1.00 4.00 98 1.A 744 ? 1 +ATOM C CD2 LEU 1.A 1 98 . 35.540 1.034 27.026 1.00 4.00 98 1.A 745 ? 1 +ATOM N N LEU 1.A 1 99 . 34.657 3.788 22.713 1.00 13.37 99 1.A 746 ? 1 +ATOM C CA LEU 1.A 1 99 . 34.091 4.073 21.394 1.00 10.82 99 1.A 747 ? 1 +ATOM C C LEU 1.A 1 99 . 33.636 2.828 20.674 1.00 8.92 99 1.A 748 ? 1 +ATOM O O LEU 1.A 1 99 . 34.429 2.082 20.182 1.00 20.00 99 1.A 749 ? 1 +ATOM C CB LEU 1.A 1 99 . 35.135 4.867 20.534 1.00 8.65 99 1.A 750 ? 1 +ATOM C CG LEU 1.A 1 99 . 34.946 4.996 18.995 1.00 18.11 99 1.A 751 ? 1 +ATOM C CD1 LEU 1.A 1 99 . 33.915 6.053 18.615 1.00 5.66 99 1.A 752 ? 1 +ATOM C CD2 LEU 1.A 1 99 . 36.273 5.457 18.421 1.00 20.53 99 1.A 753 ? 1 +ATOM N N ARG 1.A 1 100 . 32.352 2.623 20.534 1.00 10.08 100 1.A 754 ? 1 +ATOM C CA ARG 1.A 1 100 . 32.037 1.436 19.881 1.00 8.25 100 1.A 755 ? 1 +ATOM C C ARG 1.A 1 100 . 31.799 1.544 18.424 1.00 27.32 100 1.A 756 ? 1 +ATOM O O ARG 1.A 1 100 . 31.194 2.473 17.926 1.00 33.39 100 1.A 757 ? 1 +ATOM C CB ARG 1.A 1 100 . 31.416 0.339 20.680 1.00 4.00 100 1.A 758 ? 1 +ATOM C CG ARG 1.A 1 100 . 30.029 0.023 20.262 1.00 9.60 100 1.A 759 ? 1 +ATOM C CD ARG 1.A 1 100 . 30.159 -1.229 19.426 1.00 41.60 100 1.A 760 ? 1 +ATOM N NE ARG 1.A 1 100 . 30.540 -2.341 20.259 1.00 26.58 100 1.A 761 ? 1 +ATOM C CZ ARG 1.A 1 100 . 30.474 -3.637 19.916 1.00 15.04 100 1.A 762 ? 1 +ATOM N NH1 ARG 1.A 1 100 . 30.150 -4.059 18.717 1.00 20.14 100 1.A 763 ? 1 +ATOM N NH2 ARG 1.A 1 100 . 30.756 -4.577 20.791 1.00 15.99 100 1.A 764 ? 1 +ATOM N N SER 1.A 1 101 . 32.364 0.617 17.714 1.00 22.51 101 1.A 765 ? 1 +ATOM C CA SER 1.A 1 101 . 32.194 0.647 16.324 1.00 4.89 101 1.A 766 ? 1 +ATOM C C SER 1.A 1 101 . 31.163 -0.322 15.990 1.00 14.75 101 1.A 767 ? 1 +ATOM O O SER 1.A 1 101 . 31.155 -1.366 16.578 1.00 24.73 101 1.A 768 ? 1 +ATOM C CB SER 1.A 1 101 . 33.429 0.057 15.745 1.00 4.00 101 1.A 769 ? 1 +ATOM O OG SER 1.A 1 101 . 34.230 1.156 15.412 1.00 22.31 101 1.A 770 ? 1 +ATOM N N SER 1.A 1 102 . 30.396 -0.040 14.973 1.00 30.36 102 1.A 771 ? 1 +ATOM C CA SER 1.A 1 102 . 29.396 -0.974 14.504 1.00 27.48 102 1.A 772 ? 1 +ATOM C C SER 1.A 1 102 . 30.083 -2.108 13.769 1.00 35.81 102 1.A 773 ? 1 +ATOM O O SER 1.A 1 102 . 30.973 -1.837 12.977 1.00 33.38 102 1.A 774 ? 1 +ATOM C CB SER 1.A 1 102 . 28.515 -0.257 13.495 1.00 23.56 102 1.A 775 ? 1 +ATOM O OG SER 1.A 1 102 . 27.589 -1.188 12.984 1.00 42.78 102 1.A 776 ? 1 +ATOM N N VAL 1.A 1 103 . 29.697 -3.381 14.020 1.00 50.28 103 1.A 777 ? 1 +ATOM C CA VAL 1.A 1 103 . 30.252 -4.565 13.288 1.00 41.10 103 1.A 778 ? 1 +ATOM C C VAL 1.A 1 103 . 29.068 -5.386 12.666 1.00 31.43 103 1.A 779 ? 1 +ATOM O O VAL 1.A 1 103 . 27.915 -5.067 12.984 1.00 33.81 103 1.A 780 ? 1 +ATOM C CB VAL 1.A 1 103 . 31.353 -5.430 14.016 1.00 36.71 103 1.A 781 ? 1 +ATOM C CG1 VAL 1.A 1 103 . 32.606 -4.690 14.531 1.00 21.58 103 1.A 782 ? 1 +ATOM C CG2 VAL 1.A 1 103 . 30.836 -6.379 15.103 1.00 37.74 103 1.A 783 ? 1 +ATOM N N ASN 1.A 1 104 . 29.280 -6.391 11.756 1.00 27.04 104 1.A 784 ? 1 +ATOM C CA ASN 1.A 1 104 . 28.109 -7.165 11.274 1.00 40.83 104 1.A 785 ? 1 +ATOM C C ASN 1.A 1 104 . 28.007 -8.560 11.845 1.00 39.28 104 1.A 786 ? 1 +ATOM O O ASN 1.A 1 104 . 27.107 -9.304 11.507 1.00 40.07 104 1.A 787 ? 1 +ATOM C CB ASN 1.A 1 104 . 27.657 -7.115 9.798 1.00 51.34 104 1.A 788 ? 1 +ATOM C CG ASN 1.A 1 104 . 26.173 -7.485 9.649 1.00 90.00 104 1.A 789 ? 1 +ATOM O OD1 ASN 1.A 1 104 . 25.789 -8.293 8.780 1.00 69.36 104 1.A 790 ? 1 +ATOM N ND2 ASN 1.A 1 104 . 25.335 -6.970 10.556 1.00 66.10 104 1.A 791 ? 1 +ATOM N N ASP 1.A 1 105 . 28.921 -8.896 12.741 1.00 43.65 105 1.A 792 ? 1 +ATOM C CA ASP 1.A 1 105 . 28.847 -10.169 13.386 1.00 51.41 105 1.A 793 ? 1 +ATOM C C ASP 1.A 1 105 . 29.288 -10.248 14.858 1.00 41.92 105 1.A 794 ? 1 +ATOM O O ASP 1.A 1 105 . 30.410 -9.809 15.220 1.00 30.69 105 1.A 795 ? 1 +ATOM C CB ASP 1.A 1 105 . 29.401 -11.327 12.528 1.00 60.35 105 1.A 796 ? 1 +ATOM C CG ASP 1.A 1 105 . 28.493 -12.500 12.690 1.00 61.61 105 1.A 797 ? 1 +ATOM O OD1 ASP 1.A 1 105 . 27.428 -12.581 12.093 1.00 89.28 105 1.A 798 ? 1 +ATOM O OD2 ASP 1.A 1 105 . 28.778 -13.191 13.773 1.00 85.67 105 1.A 799 ? 1 +ATOM N N ILE 1.A 1 106 . 28.441 -10.935 15.670 1.00 30.82 106 1.A 800 ? 1 +ATOM C CA ILE 1.A 1 106 . 28.773 -11.182 17.069 1.00 31.51 106 1.A 801 ? 1 +ATOM C C ILE 1.A 1 106 . 30.138 -11.794 17.141 1.00 31.86 106 1.A 802 ? 1 +ATOM O O ILE 1.A 1 106 . 30.785 -11.792 18.186 1.00 52.04 106 1.A 803 ? 1 +ATOM C CB ILE 1.A 1 106 . 27.840 -12.131 17.800 1.00 29.19 106 1.A 804 ? 1 +ATOM C CG1 ILE 1.A 1 106 . 27.126 -12.960 16.758 1.00 31.18 106 1.A 805 ? 1 +ATOM C CG2 ILE 1.A 1 106 . 26.832 -11.412 18.708 1.00 27.18 106 1.A 806 ? 1 +ATOM C CD1 ILE 1.A 1 106 . 25.813 -13.520 17.284 1.00 90.00 106 1.A 807 ? 1 +ATOM N N GLY 1.A 1 107 . 30.567 -12.364 16.044 1.00 13.66 107 1.A 808 ? 1 +ATOM C CA GLY 1.A 1 107 . 31.888 -13.008 16.032 1.00 12.27 107 1.A 809 ? 1 +ATOM C C GLY 1.A 1 107 . 32.998 -12.026 15.725 1.00 19.95 107 1.A 810 ? 1 +ATOM O O GLY 1.A 1 107 . 34.145 -12.425 15.604 1.00 32.11 107 1.A 811 ? 1 +ATOM N N ASP 1.A 1 108 . 32.664 -10.742 15.555 1.00 17.66 108 1.A 812 ? 1 +ATOM C CA ASP 1.A 1 108 . 33.701 -9.745 15.277 1.00 20.08 108 1.A 813 ? 1 +ATOM C C ASP 1.A 1 108 . 33.694 -8.654 16.328 1.00 23.78 108 1.A 814 ? 1 +ATOM O O ASP 1.A 1 108 . 34.445 -7.726 16.237 1.00 24.35 108 1.A 815 ? 1 +ATOM C CB ASP 1.A 1 108 . 33.408 -8.976 14.005 1.00 15.55 108 1.A 816 ? 1 +ATOM C CG ASP 1.A 1 108 . 33.782 -9.543 12.679 1.00 42.27 108 1.A 817 ? 1 +ATOM O OD1 ASP 1.A 1 108 . 34.936 -10.225 12.638 1.00 28.23 108 1.A 818 ? 1 +ATOM O OD2 ASP 1.A 1 108 . 33.137 -9.189 11.708 1.00 32.11 108 1.A 819 ? 1 +ATOM N N ASP 1.A 1 109 . 32.750 -8.739 17.234 1.00 25.77 109 1.A 820 ? 1 +ATOM C CA ASP 1.A 1 109 . 32.546 -7.812 18.294 1.00 25.82 109 1.A 821 ? 1 +ATOM C C ASP 1.A 1 109 . 33.803 -7.510 19.126 1.00 25.30 109 1.A 822 ? 1 +ATOM O O ASP 1.A 1 109 . 34.004 -6.406 19.643 1.00 22.01 109 1.A 823 ? 1 +ATOM C CB ASP 1.A 1 109 . 31.549 -8.539 19.204 1.00 16.89 109 1.A 824 ? 1 +ATOM C CG ASP 1.A 1 109 . 31.391 -7.877 20.560 1.00 17.64 109 1.A 825 ? 1 +ATOM O OD1 ASP 1.A 1 109 . 30.648 -6.961 20.744 1.00 16.18 109 1.A 826 ? 1 +ATOM O OD2 ASP 1.A 1 109 . 32.097 -8.412 21.520 1.00 12.12 109 1.A 827 ? 1 +ATOM N N TRP 1.A 1 110 . 34.606 -8.557 19.338 1.00 19.63 110 1.A 828 ? 1 +ATOM C CA TRP 1.A 1 110 . 35.858 -8.511 20.130 1.00 15.52 110 1.A 829 ? 1 +ATOM C C TRP 1.A 1 110 . 36.807 -7.381 19.789 1.00 25.47 110 1.A 830 ? 1 +ATOM O O TRP 1.A 1 110 . 37.808 -7.155 20.483 1.00 31.31 110 1.A 831 ? 1 +ATOM C CB TRP 1.A 1 110 . 36.666 -9.830 20.040 1.00 9.77 110 1.A 832 ? 1 +ATOM C CG TRP 1.A 1 110 . 37.498 -10.031 18.772 1.00 27.99 110 1.A 833 ? 1 +ATOM C CD1 TRP 1.A 1 110 . 37.170 -10.887 17.776 1.00 20.03 110 1.A 834 ? 1 +ATOM C CD2 TRP 1.A 1 110 . 38.757 -9.404 18.350 1.00 28.63 110 1.A 835 ? 1 +ATOM N NE1 TRP 1.A 1 110 . 38.093 -10.816 16.758 1.00 17.39 110 1.A 836 ? 1 +ATOM C CE2 TRP 1.A 1 110 . 39.064 -9.938 17.059 1.00 17.20 110 1.A 837 ? 1 +ATOM C CE3 TRP 1.A 1 110 . 39.640 -8.441 18.910 1.00 32.21 110 1.A 838 ? 1 +ATOM C CZ2 TRP 1.A 1 110 . 40.192 -9.545 16.327 1.00 20.82 110 1.A 839 ? 1 +ATOM C CZ3 TRP 1.A 1 110 . 40.783 -8.074 18.206 1.00 27.40 110 1.A 840 ? 1 +ATOM C CH2 TRP 1.A 1 110 . 41.042 -8.622 16.927 1.00 28.86 110 1.A 841 ? 1 +ATOM N N LYS 1.A 1 111 . 36.535 -6.726 18.672 1.00 19.20 111 1.A 842 ? 1 +ATOM C CA LYS 1.A 1 111 . 37.415 -5.701 18.202 1.00 18.96 111 1.A 843 ? 1 +ATOM C C LYS 1.A 1 111 . 36.688 -4.460 18.019 1.00 14.33 111 1.A 844 ? 1 +ATOM O O LYS 1.A 1 111 . 37.299 -3.503 17.647 1.00 27.26 111 1.A 845 ? 1 +ATOM C CB LYS 1.A 1 111 . 38.109 -6.028 16.908 1.00 20.61 111 1.A 846 ? 1 +ATOM C CG LYS 1.A 1 111 . 37.148 -6.245 15.750 1.00 9.07 111 1.A 847 ? 1 +ATOM C CD LYS 1.A 1 111 . 37.922 -6.511 14.485 1.00 33.80 111 1.A 848 ? 1 +ATOM C CE LYS 1.A 1 111 . 37.123 -7.237 13.425 1.00 43.82 111 1.A 849 ? 1 +ATOM N NZ LYS 1.A 1 111 . 37.963 -8.061 12.529 1.00 71.46 111 1.A 850 ? 1 +ATOM N N ALA 1.A 1 112 . 35.390 -4.534 18.254 1.00 5.93 112 1.A 851 ? 1 +ATOM C CA ALA 1.A 1 112 . 34.498 -3.407 18.217 1.00 4.00 112 1.A 852 ? 1 +ATOM C C ALA 1.A 1 112 . 34.819 -2.254 19.168 1.00 10.38 112 1.A 853 ? 1 +ATOM O O ALA 1.A 1 112 . 34.047 -1.267 19.163 1.00 28.19 112 1.A 854 ? 1 +ATOM C CB ALA 1.A 1 112 . 33.133 -3.864 18.624 1.00 4.00 112 1.A 855 ? 1 +ATOM N N THR 1.A 1 113 . 35.868 -2.357 20.010 1.00 13.76 113 1.A 856 ? 1 +ATOM C CA THR 1.A 1 113 . 36.066 -1.310 21.011 1.00 9.96 113 1.A 857 ? 1 +ATOM C C THR 1.A 1 113 . 37.463 -0.885 21.361 1.00 14.78 113 1.A 858 ? 1 +ATOM O O THR 1.A 1 113 . 38.291 -1.698 21.816 1.00 24.66 113 1.A 859 ? 1 +ATOM C CB THR 1.A 1 113 . 35.322 -1.606 22.322 1.00 11.97 113 1.A 860 ? 1 +ATOM O OG1 THR 1.A 1 113 . 34.000 -2.075 22.110 1.00 33.26 113 1.A 861 ? 1 +ATOM C CG2 THR 1.A 1 113 . 35.332 -0.368 23.187 1.00 23.13 113 1.A 862 ? 1 +ATOM N N ARG 1.A 1 114 . 37.583 0.443 21.239 1.00 4.00 114 1.A 863 ? 1 +ATOM C CA ARG 1.A 1 114 . 38.750 1.302 21.472 1.00 26.92 114 1.A 864 ? 1 +ATOM C C ARG 1.A 1 114 . 38.655 2.083 22.833 1.00 26.11 114 1.A 865 ? 1 +ATOM O O ARG 1.A 1 114 . 37.598 2.337 23.407 1.00 15.19 114 1.A 866 ? 1 +ATOM C CB ARG 1.A 1 114 . 38.899 2.322 20.285 1.00 8.53 114 1.A 867 ? 1 +ATOM C CG ARG 1.A 1 114 . 39.439 1.700 18.997 1.00 43.57 114 1.A 868 ? 1 +ATOM C CD ARG 1.A 1 114 . 38.703 2.172 17.743 1.00 43.04 114 1.A 869 ? 1 +ATOM N NE ARG 1.A 1 114 . 39.601 2.715 16.724 1.00 35.16 114 1.A 870 ? 1 +ATOM C CZ ARG 1.A 1 114 . 39.639 2.311 15.452 1.00 36.07 114 1.A 871 ? 1 +ATOM N NH1 ARG 1.A 1 114 . 38.853 1.361 14.982 1.00 39.48 114 1.A 872 ? 1 +ATOM N NH2 ARG 1.A 1 114 . 40.496 2.889 14.616 1.00 48.68 114 1.A 873 ? 1 +ATOM N N VAL 1.A 1 115 . 39.774 2.531 23.352 1.00 16.84 115 1.A 874 ? 1 +ATOM C CA VAL 1.A 1 115 . 39.669 3.246 24.566 1.00 16.11 115 1.A 875 ? 1 +ATOM C C VAL 1.A 1 115 . 40.720 4.313 24.632 1.00 16.49 115 1.A 876 ? 1 +ATOM O O VAL 1.A 1 115 . 41.827 4.086 24.123 1.00 21.04 115 1.A 877 ? 1 +ATOM C CB VAL 1.A 1 115 . 39.880 2.256 25.718 1.00 29.56 115 1.A 878 ? 1 +ATOM C CG1 VAL 1.A 1 115 . 41.309 1.722 25.607 1.00 6.29 115 1.A 879 ? 1 +ATOM C CG2 VAL 1.A 1 115 . 39.599 2.892 27.106 1.00 4.00 115 1.A 880 ? 1 +ATOM N N GLY 1.A 1 116 . 40.366 5.437 25.321 1.00 16.60 116 1.A 881 ? 1 +ATOM C CA GLY 1.A 1 116 . 41.305 6.529 25.598 1.00 16.82 116 1.A 882 ? 1 +ATOM C C GLY 1.A 1 116 . 40.835 7.606 26.599 1.00 14.37 116 1.A 883 ? 1 +ATOM O O GLY 1.A 1 116 . 39.763 7.522 27.247 1.00 20.48 116 1.A 884 ? 1 +ATOM N N ILE 1.A 1 117 . 41.638 8.681 26.647 1.00 11.56 117 1.A 885 ? 1 +ATOM C CA ILE 1.A 1 117 . 41.271 9.854 27.405 1.00 20.21 117 1.A 886 ? 1 +ATOM C C ILE 1.A 1 117 . 40.893 11.033 26.556 1.00 17.02 117 1.A 887 ? 1 +ATOM O O ILE 1.A 1 117 . 40.920 11.019 25.318 1.00 39.24 117 1.A 888 ? 1 +ATOM C CB ILE 1.A 1 117 . 42.307 10.453 28.354 1.00 31.83 117 1.A 889 ? 1 +ATOM C CG1 ILE 1.A 1 117 . 43.531 10.914 27.694 1.00 12.99 117 1.A 890 ? 1 +ATOM C CG2 ILE 1.A 1 117 . 42.760 9.550 29.456 1.00 20.47 117 1.A 891 ? 1 +ATOM C CD1 ILE 1.A 1 117 . 44.614 10.399 28.609 1.00 41.31 117 1.A 892 ? 1 +ATOM N N ASN 1.A 1 118 . 40.641 12.072 27.338 1.00 4.64 118 1.A 893 ? 1 +ATOM C CA ASN 1.A 1 118 . 40.350 13.427 26.970 1.00 16.67 118 1.A 894 ? 1 +ATOM C C ASN 1.A 1 118 . 40.309 14.392 28.142 1.00 28.56 118 1.A 895 ? 1 +ATOM O O ASN 1.A 1 118 . 39.731 14.170 29.182 1.00 31.95 118 1.A 896 ? 1 +ATOM C CB ASN 1.A 1 118 . 39.048 13.575 26.200 1.00 22.48 118 1.A 897 ? 1 +ATOM C CG ASN 1.A 1 118 . 39.271 13.495 24.720 1.00 35.04 118 1.A 898 ? 1 +ATOM O OD1 ASN 1.A 1 118 . 38.553 12.753 24.079 1.00 20.67 118 1.A 899 ? 1 +ATOM N ND2 ASN 1.A 1 118 . 40.351 14.097 24.213 1.00 4.00 118 1.A 900 ? 1 +ATOM N N ILE 1.A 1 119 . 40.847 15.543 27.924 1.00 36.37 119 1.A 901 ? 1 +ATOM C CA ILE 1.A 1 119 . 40.812 16.561 28.930 1.00 29.02 119 1.A 902 ? 1 +ATOM C C ILE 1.A 1 119 . 39.941 17.724 28.495 1.00 22.86 119 1.A 903 ? 1 +ATOM O O ILE 1.A 1 119 . 40.052 18.303 27.416 1.00 28.10 119 1.A 904 ? 1 +ATOM C CB ILE 1.A 1 119 . 42.247 16.961 29.262 1.00 22.81 119 1.A 905 ? 1 +ATOM C CG1 ILE 1.A 1 119 . 42.986 15.656 29.439 1.00 23.78 119 1.A 906 ? 1 +ATOM C CG2 ILE 1.A 1 119 . 42.361 17.727 30.578 1.00 16.63 119 1.A 907 ? 1 +ATOM C CD1 ILE 1.A 1 119 . 44.383 15.827 30.019 1.00 13.11 119 1.A 908 ? 1 +ATOM N N PHE 1.A 1 120 . 39.027 18.087 29.314 1.00 21.80 120 1.A 909 ? 1 +ATOM C CA PHE 1.A 1 120 . 38.293 19.241 28.887 1.00 28.97 120 1.A 910 ? 1 +ATOM C C PHE 1.A 1 120 . 38.579 20.407 29.777 1.00 39.83 120 1.A 911 ? 1 +ATOM O O PHE 1.A 1 120 . 38.847 20.298 30.971 1.00 34.58 120 1.A 912 ? 1 +ATOM C CB PHE 1.A 1 120 . 36.785 19.083 28.693 1.00 24.13 120 1.A 913 ? 1 +ATOM C CG PHE 1.A 1 120 . 36.444 17.877 27.889 1.00 29.81 120 1.A 914 ? 1 +ATOM C CD1 PHE 1.A 1 120 . 36.887 16.601 28.255 1.00 24.01 120 1.A 915 ? 1 +ATOM C CD2 PHE 1.A 1 120 . 35.720 18.050 26.705 1.00 31.22 120 1.A 916 ? 1 +ATOM C CE1 PHE 1.A 1 120 . 36.560 15.501 27.456 1.00 20.73 120 1.A 917 ? 1 +ATOM C CE2 PHE 1.A 1 120 . 35.364 16.955 25.915 1.00 22.78 120 1.A 918 ? 1 +ATOM C CZ PHE 1.A 1 120 . 35.819 15.681 26.281 1.00 12.91 120 1.A 919 ? 1 +ATOM N N THR 1.A 1 121 . 38.559 21.539 29.143 1.00 54.18 121 1.A 920 ? 1 +ATOM C CA THR 1.A 1 121 . 38.722 22.777 29.825 1.00 49.47 121 1.A 921 ? 1 +ATOM C C THR 1.A 1 121 . 37.650 23.622 29.276 1.00 46.09 121 1.A 922 ? 1 +ATOM O O THR 1.A 1 121 . 36.790 23.099 28.576 1.00 39.27 121 1.A 923 ? 1 +ATOM C CB THR 1.A 1 121 . 40.098 23.453 29.797 1.00 35.90 121 1.A 924 ? 1 +ATOM O OG1 THR 1.A 1 121 . 40.894 22.861 28.814 1.00 60.49 121 1.A 925 ? 1 +ATOM C CG2 THR 1.A 1 121 . 40.761 23.334 31.166 0.00 57.72 121 1.A 926 ? 1 +ATOM N N ARG 1.A 1 122 . 37.692 24.891 29.633 1.00 57.26 122 1.A 927 ? 1 +ATOM C CA ARG 1.A 1 122 . 36.667 25.838 29.239 1.00 49.05 122 1.A 928 ? 1 +ATOM C C ARG 1.A 1 122 . 37.132 26.777 28.150 1.00 46.44 122 1.A 929 ? 1 +ATOM O O ARG 1.A 1 122 . 38.342 26.956 27.913 1.00 42.60 122 1.A 930 ? 1 +ATOM C CB ARG 1.A 1 122 . 36.216 26.617 30.470 1.00 33.04 122 1.A 931 ? 1 +ATOM C CG ARG 1.A 1 122 . 35.602 25.727 31.534 1.00 82.81 122 1.A 932 ? 1 +ATOM C CD ARG 1.A 1 122 . 34.581 26.448 32.395 1.00 12.32 122 1.A 933 ? 1 +ATOM N NE ARG 1.A 1 122 . 33.184 26.009 32.262 1.00 26.76 122 1.A 934 ? 1 +ATOM C CZ ARG 1.A 1 122 . 32.317 25.747 33.295 1.00 44.99 122 1.A 935 ? 1 +ATOM N NH1 ARG 1.A 1 122 . 32.628 25.846 34.591 1.00 51.81 122 1.A 936 ? 1 +ATOM N NH2 ARG 1.A 1 122 . 31.059 25.463 33.003 1.00 47.71 122 1.A 937 ? 1 +ATOM N N LEU 1.A 1 123 . 36.169 27.379 27.473 1.00 44.40 123 1.A 938 ? 1 +ATOM C CA LEU 1.A 1 123 . 36.575 28.349 26.492 1.00 55.26 123 1.A 939 ? 1 +ATOM C C LEU 1.A 1 123 . 36.326 29.728 27.061 1.00 63.44 123 1.A 940 ? 1 +ATOM O O LEU 1.A 1 123 . 35.492 29.851 27.954 1.00 73.88 123 1.A 941 ? 1 +ATOM C CB LEU 1.A 1 123 . 35.860 28.148 25.165 0.00 56.30 123 1.A 942 ? 1 +ATOM C CG LEU 1.A 1 123 . 36.405 26.937 24.440 1.00 30.40 123 1.A 943 ? 1 +ATOM C CD1 LEU 1.A 1 123 . 35.515 26.672 23.238 1.00 13.14 123 1.A 944 ? 1 +ATOM C CD2 LEU 1.A 1 123 . 37.844 27.211 24.011 1.00 14.20 123 1.A 945 ? 1 +ATOM N N ARG 1.A 1 124 . 37.058 30.744 26.592 1.00 51.24 124 1.A 946 ? 1 +ATOM C CA ARG 1.A 1 124 . 36.837 32.110 27.062 0.00 41.83 124 1.A 947 ? 1 +ATOM C C ARG 1.A 1 124 . 35.637 32.741 26.356 0.00 34.47 124 1.A 948 ? 1 +ATOM O O ARG 1.A 1 124 . 35.037 32.125 25.478 0.00 32.32 124 1.A 949 ? 1 +ATOM C CB ARG 1.A 1 124 . 38.078 32.993 26.961 0.00 40.79 124 1.A 950 ? 1 +ATOM C CG ARG 1.A 1 124 . 38.758 32.949 25.597 0.00 27.99 124 1.A 951 ? 1 +ATOM C CD ARG 1.A 1 124 . 39.971 33.870 25.509 0.00 27.99 124 1.A 952 ? 1 +ATOM N NE ARG 1.A 1 124 . 39.634 35.281 25.678 0.00 27.99 124 1.A 953 ? 1 +ATOM C CZ ARG 1.A 1 124 . 40.123 36.056 26.644 0.00 27.99 124 1.A 954 ? 1 +ATOM N NH1 ARG 1.A 1 124 . 40.971 35.592 27.559 0.00 27.99 124 1.A 955 ? 1 +ATOM N NH2 ARG 1.A 1 124 . 39.744 37.329 26.704 0.00 27.99 124 1.A 956 ? 1 +ATOM N N THR 1.A 1 125 . 35.290 33.970 26.746 0.00 31.08 125 1.A 957 ? 1 +ATOM C CA THR 1.A 1 125 . 34.157 34.683 26.168 0.00 29.13 125 1.A 958 ? 1 +ATOM C C THR 1.A 1 125 . 32.832 33.977 26.416 0.00 28.36 125 1.A 959 ? 1 +ATOM O O THR 1.A 1 125 . 32.717 32.784 26.060 0.00 28.15 125 1.A 960 ? 1 +ATOM C CB THR 1.A 1 125 . 34.341 35.018 24.674 0.00 28.74 125 1.A 961 ? 1 +ATOM O OG1 THR 1.A 1 125 . 35.484 35.831 24.497 0.00 27.99 125 1.A 962 ? 1 +ATOM C CG2 THR 1.A 1 125 . 33.105 35.742 24.150 0.00 27.99 125 1.A 963 ? 1 +HETATM C C11 BTN 1.D 2 . . 33.347 7.551 14.580 1.00 90.00 1 1.D 964 ? 1 +HETATM O O11 BTN 1.D 2 . . 32.463 6.780 14.309 1.00 26.97 1 1.D 965 ? 1 +HETATM O O12 BTN 1.D 2 . . 34.631 7.358 14.257 1.00 22.93 1 1.D 966 ? 1 +HETATM C C10 BTN 1.D 2 . . 33.064 8.812 15.357 1.00 5.67 1 1.D 967 ? 1 +HETATM C C9 BTN 1.D 2 . . 34.337 9.270 16.140 1.00 24.45 1 1.D 968 ? 1 +HETATM C C8 BTN 1.D 2 . . 34.100 10.397 17.155 1.00 13.99 1 1.D 969 ? 1 +HETATM C C7 BTN 1.D 2 . . 35.408 11.018 17.703 1.00 40.70 1 1.D 970 ? 1 +HETATM C C2 BTN 1.D 2 . . 36.012 10.285 18.933 1.00 12.79 1 1.D 971 ? 1 +HETATM S S1 BTN 1.D 2 . . 35.049 10.359 20.469 1.00 46.22 1 1.D 972 ? 1 +HETATM C C6 BTN 1.D 2 . . 36.511 9.733 21.328 1.00 4.00 1 1.D 973 ? 1 +HETATM C C5 BTN 1.D 2 . . 37.595 10.645 20.766 1.00 31.24 1 1.D 974 ? 1 +HETATM N N1 BTN 1.D 2 . . 37.432 11.964 21.340 1.00 10.17 1 1.D 975 ? 1 +HETATM C C3 BTN 1.D 2 . . 37.005 12.897 20.510 1.00 60.52 1 1.D 976 ? 1 +HETATM O O3 BTN 1.D 2 . . 36.748 14.066 20.803 1.00 27.90 1 1.D 977 ? 1 +HETATM N N2 BTN 1.D 2 . . 36.917 12.344 19.280 1.00 35.54 1 1.D 978 ? 1 +HETATM C C4 BTN 1.D 2 . . 37.338 10.937 19.271 1.00 45.96 1 1.D 979 ? 1 +ATOM N N LYS 2.A 1 3 . 48.929 -22.957 43.101 1.00 54.39 3 2.A 980 ? 1 +ATOM C CA LYS 2.A 1 3 . 48.322 -24.118 42.476 1.00 49.68 3 2.A 981 ? 1 +ATOM C C LYS 2.A 1 3 . 48.171 -23.854 41.021 0.00 48.07 3 2.A 982 ? 1 +ATOM O O LYS 2.A 1 3 . 48.654 -24.598 40.166 0.00 48.08 3 2.A 983 ? 1 +ATOM C CB LYS 2.A 1 3 . 46.972 -24.436 43.069 1.00 49.69 3 2.A 984 ? 1 +ATOM C CG LYS 2.A 1 3 . 46.871 -25.867 43.567 1.00 29.38 3 2.A 985 ? 1 +ATOM C CD LYS 2.A 1 3 . 46.920 -25.978 45.078 1.00 70.62 3 2.A 986 ? 1 +ATOM C CE LYS 2.A 1 3 . 46.511 -27.363 45.543 0.00 27.99 3 2.A 987 ? 1 +ATOM N NZ LYS 2.A 1 3 . 46.150 -27.411 46.965 0.00 27.99 3 2.A 988 ? 1 +ATOM N N CYS 2.A 1 4 . 47.475 -22.766 40.785 0.00 46.16 4 2.A 989 ? 1 +ATOM C CA CYS 2.A 1 4 . 47.284 -22.302 39.463 1.00 44.27 4 2.A 990 ? 1 +ATOM C C CYS 2.A 1 4 . 48.677 -22.201 38.870 1.00 44.00 4 2.A 991 ? 1 +ATOM O O CYS 2.A 1 4 . 49.581 -21.596 39.467 1.00 35.94 4 2.A 992 ? 1 +ATOM C CB CYS 2.A 1 4 . 46.569 -20.929 39.510 1.00 41.30 4 2.A 993 ? 1 +ATOM S SG CYS 2.A 1 4 . 45.114 -20.745 38.401 1.00 58.06 4 2.A 994 ? 1 +ATOM N N SER 2.A 1 5 . 48.885 -22.893 37.746 1.00 50.19 5 2.A 995 ? 1 +ATOM C CA SER 2.A 1 5 . 50.163 -22.853 37.026 1.00 50.05 5 2.A 996 ? 1 +ATOM C C SER 2.A 1 5 . 49.971 -22.446 35.569 1.00 42.43 5 2.A 997 ? 1 +ATOM O O SER 2.A 1 5 . 49.142 -22.995 34.856 1.00 42.37 5 2.A 998 ? 1 +ATOM C CB SER 2.A 1 5 . 50.999 -24.125 37.105 1.00 58.12 5 2.A 999 ? 1 +ATOM O OG SER 2.A 1 5 . 52.297 -23.862 36.564 1.00 56.55 5 2.A 1000 ? 1 +ATOM N N LEU 2.A 1 6 . 50.784 -21.502 35.147 1.00 37.95 6 2.A 1001 ? 1 +ATOM C CA LEU 2.A 1 6 . 50.748 -20.912 33.822 1.00 48.86 6 2.A 1002 ? 1 +ATOM C C LEU 2.A 1 6 . 51.416 -21.730 32.714 1.00 50.55 6 2.A 1003 ? 1 +ATOM O O LEU 2.A 1 6 . 51.176 -21.545 31.496 1.00 42.27 6 2.A 1004 ? 1 +ATOM C CB LEU 2.A 1 6 . 51.459 -19.544 33.912 1.00 53.17 6 2.A 1005 ? 1 +ATOM C CG LEU 2.A 1 6 . 50.559 -18.388 34.385 1.00 27.53 6 2.A 1006 ? 1 +ATOM C CD1 LEU 2.A 1 6 . 51.039 -17.054 33.819 1.00 81.94 6 2.A 1007 ? 1 +ATOM C CD2 LEU 2.A 1 6 . 49.088 -18.631 34.029 1.00 78.50 6 2.A 1008 ? 1 +ATOM N N THR 2.A 1 7 . 52.316 -22.587 33.168 1.00 48.49 7 2.A 1009 ? 1 +ATOM C CA THR 2.A 1 7 . 53.115 -23.414 32.300 1.00 32.73 7 2.A 1010 ? 1 +ATOM C C THR 2.A 1 7 . 52.241 -24.494 31.734 1.00 37.06 7 2.A 1011 ? 1 +ATOM O O THR 2.A 1 7 . 51.488 -25.141 32.470 1.00 44.48 7 2.A 1012 ? 1 +ATOM C CB THR 2.A 1 7 . 54.245 -23.914 33.148 1.00 21.29 7 2.A 1013 ? 1 +ATOM O OG1 THR 2.A 1 7 . 55.503 -23.989 32.504 1.00 48.03 7 2.A 1014 ? 1 +ATOM C CG2 THR 2.A 1 7 . 53.826 -25.196 33.837 1.00 65.41 7 2.A 1015 ? 1 +ATOM N N GLY 2.A 1 8 . 52.206 -24.538 30.403 1.00 38.03 8 2.A 1016 ? 1 +ATOM C CA GLY 2.A 1 8 . 51.321 -25.450 29.726 1.00 37.34 8 2.A 1017 ? 1 +ATOM C C GLY 2.A 1 8 . 50.725 -24.830 28.483 1.00 38.87 8 2.A 1018 ? 1 +ATOM O O GLY 2.A 1 8 . 51.279 -23.877 27.924 1.00 45.08 8 2.A 1019 ? 1 +ATOM N N LYS 2.A 1 9 . 49.583 -25.413 28.079 1.00 44.90 9 2.A 1020 ? 1 +ATOM C CA LYS 2.A 1 9 . 48.860 -25.091 26.852 1.00 43.48 9 2.A 1021 ? 1 +ATOM C C LYS 2.A 1 9 . 47.431 -24.709 27.091 1.00 35.84 9 2.A 1022 ? 1 +ATOM O O LYS 2.A 1 9 . 46.585 -25.551 27.539 1.00 26.58 9 2.A 1023 ? 1 +ATOM C CB LYS 2.A 1 9 . 48.881 -26.267 25.862 1.00 51.98 9 2.A 1024 ? 1 +ATOM C CG LYS 2.A 1 9 . 50.219 -26.531 25.194 0.00 55.84 9 2.A 1025 ? 1 +ATOM C CD LYS 2.A 1 9 . 50.211 -27.802 24.352 0.00 27.99 9 2.A 1026 ? 1 +ATOM C CE LYS 2.A 1 9 . 49.108 -27.823 23.303 0.00 27.99 9 2.A 1027 ? 1 +ATOM N NZ LYS 2.A 1 9 . 48.671 -29.184 22.954 0.00 27.99 9 2.A 1028 ? 1 +ATOM N N TRP 2.A 1 10 . 47.152 -23.437 26.741 1.00 32.74 10 2.A 1029 ? 1 +ATOM C CA TRP 2.A 1 10 . 45.791 -22.935 26.940 1.00 35.76 10 2.A 1030 ? 1 +ATOM C C TRP 2.A 1 10 . 45.082 -22.586 25.634 1.00 26.39 10 2.A 1031 ? 1 +ATOM O O TRP 2.A 1 10 . 45.771 -22.419 24.607 1.00 27.44 10 2.A 1032 ? 1 +ATOM C CB TRP 2.A 1 10 . 45.760 -21.725 27.936 1.00 32.24 10 2.A 1033 ? 1 +ATOM C CG TRP 2.A 1 10 . 46.731 -21.853 29.047 1.00 18.41 10 2.A 1034 ? 1 +ATOM C CD1 TRP 2.A 1 10 . 48.075 -21.733 28.968 1.00 29.03 10 2.A 1035 ? 1 +ATOM C CD2 TRP 2.A 1 10 . 46.444 -22.195 30.400 1.00 28.60 10 2.A 1036 ? 1 +ATOM N NE1 TRP 2.A 1 10 . 48.650 -21.928 30.213 1.00 32.55 10 2.A 1037 ? 1 +ATOM C CE2 TRP 2.A 1 10 . 47.667 -22.262 31.093 1.00 23.47 10 2.A 1038 ? 1 +ATOM C CE3 TRP 2.A 1 10 . 45.260 -22.449 31.100 1.00 41.23 10 2.A 1039 ? 1 +ATOM C CZ2 TRP 2.A 1 10 . 47.713 -22.539 32.451 1.00 35.03 10 2.A 1040 ? 1 +ATOM C CZ3 TRP 2.A 1 10 . 45.315 -22.795 32.452 1.00 33.19 10 2.A 1041 ? 1 +ATOM C CH2 TRP 2.A 1 10 . 46.531 -22.825 33.120 1.00 31.23 10 2.A 1042 ? 1 +ATOM N N THR 2.A 1 11 . 43.739 -22.423 25.750 1.00 21.35 11 2.A 1043 ? 1 +ATOM C CA THR 2.A 1 11 . 42.803 -21.971 24.719 1.00 32.99 11 2.A 1044 ? 1 +ATOM C C THR 2.A 1 11 . 41.824 -20.880 25.194 1.00 42.31 11 2.A 1045 ? 1 +ATOM O O THR 2.A 1 11 . 41.363 -20.896 26.345 1.00 55.37 11 2.A 1046 ? 1 +ATOM C CB THR 2.A 1 11 . 42.009 -23.157 24.137 1.00 42.06 11 2.A 1047 ? 1 +ATOM O OG1 THR 2.A 1 11 . 42.823 -23.723 23.143 1.00 63.77 11 2.A 1048 ? 1 +ATOM C CG2 THR 2.A 1 11 . 40.687 -22.723 23.500 1.00 48.19 11 2.A 1049 ? 1 +ATOM N N ASN 2.A 1 12 . 41.444 -19.997 24.247 1.00 29.82 12 2.A 1050 ? 1 +ATOM C CA ASN 2.A 1 12 . 40.502 -18.873 24.392 1.00 20.35 12 2.A 1051 ? 1 +ATOM C C ASN 2.A 1 12 . 39.085 -19.115 23.959 1.00 23.66 12 2.A 1052 ? 1 +ATOM O O ASN 2.A 1 12 . 38.787 -19.999 23.132 1.00 28.59 12 2.A 1053 ? 1 +ATOM C CB ASN 2.A 1 12 . 40.864 -17.800 23.347 1.00 24.45 12 2.A 1054 ? 1 +ATOM C CG ASN 2.A 1 12 . 41.826 -16.943 24.008 1.00 37.16 12 2.A 1055 ? 1 +ATOM O OD1 ASN 2.A 1 12 . 42.256 -17.367 25.091 1.00 35.61 12 2.A 1056 ? 1 +ATOM N ND2 ASN 2.A 1 12 . 42.043 -15.746 23.474 1.00 26.09 12 2.A 1057 ? 1 +ATOM N N ASP 2.A 1 13 . 38.243 -18.165 24.408 1.00 10.60 13 2.A 1058 ? 1 +ATOM C CA ASP 2.A 1 13 . 36.874 -18.088 23.985 1.00 12.67 13 2.A 1059 ? 1 +ATOM C C ASP 2.A 1 13 . 36.799 -17.565 22.499 1.00 29.38 13 2.A 1060 ? 1 +ATOM O O ASP 2.A 1 13 . 35.729 -17.380 21.876 1.00 34.89 13 2.A 1061 ? 1 +ATOM C CB ASP 2.A 1 13 . 36.145 -17.136 24.934 1.00 15.79 13 2.A 1062 ? 1 +ATOM C CG ASP 2.A 1 13 . 36.839 -15.817 25.034 1.00 6.48 13 2.A 1063 ? 1 +ATOM O OD1 ASP 2.A 1 13 . 38.030 -15.743 25.231 1.00 16.24 13 2.A 1064 ? 1 +ATOM O OD2 ASP 2.A 1 13 . 36.029 -14.793 24.959 1.00 21.34 13 2.A 1065 ? 1 +ATOM N N LEU 2.A 1 14 . 37.955 -17.247 21.936 1.00 31.59 14 2.A 1066 ? 1 +ATOM C CA LEU 2.A 1 14 . 38.004 -16.835 20.551 1.00 42.19 14 2.A 1067 ? 1 +ATOM C C LEU 2.A 1 14 . 38.547 -18.010 19.720 1.00 36.47 14 2.A 1068 ? 1 +ATOM O O LEU 2.A 1 14 . 38.370 -18.066 18.513 1.00 37.31 14 2.A 1069 ? 1 +ATOM C CB LEU 2.A 1 14 . 38.849 -15.576 20.253 1.00 36.87 14 2.A 1070 ? 1 +ATOM C CG LEU 2.A 1 14 . 38.396 -14.252 20.833 1.00 13.98 14 2.A 1071 ? 1 +ATOM C CD1 LEU 2.A 1 14 . 39.395 -13.241 20.332 1.00 15.46 14 2.A 1072 ? 1 +ATOM C CD2 LEU 2.A 1 14 . 37.006 -13.764 20.386 1.00 10.28 14 2.A 1073 ? 1 +ATOM N N GLY 2.A 1 15 . 39.281 -18.907 20.381 1.00 24.84 15 2.A 1074 ? 1 +ATOM C CA GLY 2.A 1 15 . 39.842 -20.083 19.738 1.00 5.23 15 2.A 1075 ? 1 +ATOM C C GLY 2.A 1 15 . 41.338 -20.070 19.666 1.00 15.74 15 2.A 1076 ? 1 +ATOM O O GLY 2.A 1 15 . 41.906 -20.991 19.132 1.00 33.27 15 2.A 1077 ? 1 +ATOM N N SER 2.A 1 16 . 41.967 -19.040 20.220 1.00 21.52 16 2.A 1078 ? 1 +ATOM C CA SER 2.A 1 16 . 43.428 -18.900 20.236 1.00 22.88 16 2.A 1079 ? 1 +ATOM C C SER 2.A 1 16 . 44.150 -19.960 21.048 1.00 22.99 16 2.A 1080 ? 1 +ATOM O O SER 2.A 1 16 . 43.582 -20.578 21.932 1.00 43.38 16 2.A 1081 ? 1 +ATOM C CB SER 2.A 1 16 . 43.877 -17.493 20.604 1.00 42.89 16 2.A 1082 ? 1 +ATOM O OG SER 2.A 1 16 . 43.476 -16.542 19.609 1.00 23.04 16 2.A 1083 ? 1 +ATOM N N ASN 2.A 1 17 . 45.405 -20.188 20.715 1.00 27.66 17 2.A 1084 ? 1 +ATOM C CA ASN 2.A 1 17 . 46.218 -21.241 21.295 1.00 18.71 17 2.A 1085 ? 1 +ATOM C C ASN 2.A 1 17 . 47.504 -20.630 21.695 1.00 33.05 17 2.A 1086 ? 1 +ATOM O O ASN 2.A 1 17 . 48.219 -20.035 20.833 1.00 35.62 17 2.A 1087 ? 1 +ATOM C CB ASN 2.A 1 17 . 46.552 -22.327 20.211 1.00 76.34 17 2.A 1088 ? 1 +ATOM C CG ASN 2.A 1 17 . 45.383 -23.228 19.933 1.00 63.52 17 2.A 1089 ? 1 +ATOM O OD1 ASN 2.A 1 17 . 44.500 -23.218 20.783 1.00 24.47 17 2.A 1090 ? 1 +ATOM N ND2 ASN 2.A 1 17 . 45.286 -23.979 18.812 1.00 79.14 17 2.A 1091 ? 1 +ATOM N N MET 2.A 1 18 . 47.733 -20.759 23.008 1.00 27.35 18 2.A 1092 ? 1 +ATOM C CA MET 2.A 1 18 . 48.958 -20.295 23.600 1.00 31.04 18 2.A 1093 ? 1 +ATOM C C MET 2.A 1 18 . 49.632 -21.397 24.338 1.00 31.05 18 2.A 1094 ? 1 +ATOM O O MET 2.A 1 18 . 48.978 -22.264 24.944 1.00 31.20 18 2.A 1095 ? 1 +ATOM C CB MET 2.A 1 18 . 48.987 -18.926 24.298 1.00 30.44 18 2.A 1096 ? 1 +ATOM C CG MET 2.A 1 18 . 49.243 -18.933 25.781 1.00 37.29 18 2.A 1097 ? 1 +ATOM S SD MET 2.A 1 18 . 48.206 -17.670 26.541 1.00 49.03 18 2.A 1098 ? 1 +ATOM C CE MET 2.A 1 18 . 48.747 -17.664 28.287 1.00 54.84 18 2.A 1099 ? 1 +ATOM N N THR 2.A 1 19 . 50.935 -21.363 24.205 1.00 23.16 19 2.A 1100 ? 1 +ATOM C CA THR 2.A 1 19 . 51.785 -22.289 24.825 1.00 30.49 19 2.A 1101 ? 1 +ATOM C C THR 2.A 1 19 . 52.884 -21.527 25.546 1.00 42.89 19 2.A 1102 ? 1 +ATOM O O THR 2.A 1 19 . 53.680 -20.759 24.929 1.00 28.93 19 2.A 1103 ? 1 +ATOM C CB THR 2.A 1 19 . 52.341 -23.252 23.769 1.00 34.09 19 2.A 1104 ? 1 +ATOM O OG1 THR 2.A 1 19 . 51.426 -24.287 23.656 1.00 28.91 19 2.A 1105 ? 1 +ATOM C CG2 THR 2.A 1 19 . 53.739 -23.813 24.104 1.00 13.58 19 2.A 1106 ? 1 +ATOM N N ILE 2.A 1 20 . 52.862 -21.739 26.878 1.00 44.25 20 2.A 1107 ? 1 +ATOM C CA ILE 2.A 1 20 . 53.828 -21.188 27.818 1.00 43.41 20 2.A 1108 ? 1 +ATOM C C ILE 2.A 1 20 . 54.741 -22.285 28.348 1.00 45.12 20 2.A 1109 ? 1 +ATOM O O ILE 2.A 1 20 . 54.303 -23.387 28.701 1.00 50.93 20 2.A 1110 ? 1 +ATOM C CB ILE 2.A 1 20 . 53.188 -20.664 29.104 1.00 39.25 20 2.A 1111 ? 1 +ATOM C CG1 ILE 2.A 1 20 . 51.814 -20.136 28.905 1.00 25.00 20 2.A 1112 ? 1 +ATOM C CG2 ILE 2.A 1 20 . 54.040 -19.546 29.666 1.00 12.79 20 2.A 1113 ? 1 +ATOM C CD1 ILE 2.A 1 20 . 51.808 -18.722 29.421 1.00 7.83 20 2.A 1114 ? 1 +ATOM N N GLY 2.A 1 21 . 55.992 -21.935 28.504 1.00 34.22 21 2.A 1115 ? 1 +ATOM C CA GLY 2.A 1 21 . 56.951 -22.808 29.117 1.00 36.86 21 2.A 1116 ? 1 +ATOM C C GLY 2.A 1 21 . 56.972 -22.597 30.641 1.00 44.89 21 2.A 1117 ? 1 +ATOM O O GLY 2.A 1 21 . 56.070 -22.072 31.295 1.00 42.18 21 2.A 1118 ? 1 +ATOM N N ALA 2.A 1 22 . 58.035 -22.994 31.249 1.00 50.56 22 2.A 1119 ? 1 +ATOM C CA ALA 2.A 1 22 . 58.072 -22.843 32.669 1.00 40.74 22 2.A 1120 ? 1 +ATOM C C ALA 2.A 1 22 . 58.492 -21.479 33.052 1.00 36.60 22 2.A 1121 ? 1 +ATOM O O ALA 2.A 1 22 . 59.256 -20.775 32.359 1.00 44.43 22 2.A 1122 ? 1 +ATOM C CB ALA 2.A 1 22 . 59.088 -23.793 33.265 1.00 50.98 22 2.A 1123 ? 1 +ATOM N N VAL 2.A 1 23 . 58.019 -21.184 34.218 1.00 30.84 23 2.A 1124 ? 1 +ATOM C CA VAL 2.A 1 23 . 58.306 -19.962 34.862 1.00 28.12 23 2.A 1125 ? 1 +ATOM C C VAL 2.A 1 23 . 59.476 -20.213 35.795 1.00 34.73 23 2.A 1126 ? 1 +ATOM O O VAL 2.A 1 23 . 59.714 -21.319 36.236 1.00 52.91 23 2.A 1127 ? 1 +ATOM C CB VAL 2.A 1 23 . 57.006 -19.401 35.520 1.00 34.02 23 2.A 1128 ? 1 +ATOM C CG1 VAL 2.A 1 23 . 55.934 -19.107 34.476 0.00 23.91 23 2.A 1129 ? 1 +ATOM C CG2 VAL 2.A 1 23 . 56.368 -20.424 36.444 1.00 43.97 23 2.A 1130 ? 1 +ATOM N N ASN 2.A 1 24 . 60.190 -19.167 36.106 1.00 44.36 24 2.A 1131 ? 1 +ATOM C CA ASN 2.A 1 24 . 61.354 -19.152 36.949 1.00 36.13 24 2.A 1132 ? 1 +ATOM C C ASN 2.A 1 24 . 61.126 -19.095 38.410 1.00 58.67 24 2.A 1133 ? 1 +ATOM O O ASN 2.A 1 24 . 60.224 -19.711 39.000 1.00 71.16 24 2.A 1134 ? 1 +ATOM C CB ASN 2.A 1 24 . 61.962 -17.793 36.729 1.00 25.34 24 2.A 1135 ? 1 +ATOM C CG ASN 2.A 1 24 . 62.696 -17.963 35.492 1.00 64.82 24 2.A 1136 ? 1 +ATOM O OD1 ASN 2.A 1 24 . 63.074 -16.997 34.812 1.00 39.45 24 2.A 1137 ? 1 +ATOM N ND2 ASN 2.A 1 24 . 62.703 -19.236 35.141 1.00 28.24 24 2.A 1138 ? 1 +ATOM N N SER 2.A 1 25 . 62.069 -18.289 38.927 1.00 67.50 25 2.A 1139 ? 1 +ATOM C CA SER 2.A 1 25 . 62.240 -17.831 40.289 1.00 69.55 25 2.A 1140 ? 1 +ATOM C C SER 2.A 1 25 . 61.945 -16.332 40.301 1.00 68.56 25 2.A 1141 ? 1 +ATOM O O SER 2.A 1 25 . 61.450 -15.790 41.298 1.00 72.16 25 2.A 1142 ? 1 +ATOM C CB SER 2.A 1 25 . 63.652 -18.084 40.794 0.00 68.25 25 2.A 1143 ? 1 +ATOM O OG SER 2.A 1 25 . 64.136 -19.313 40.290 0.00 27.99 25 2.A 1144 ? 1 +ATOM N N ARG 2.A 1 26 . 62.227 -15.714 39.132 1.00 63.05 26 2.A 1145 ? 1 +ATOM C CA ARG 2.A 1 26 . 62.015 -14.309 38.840 1.00 55.99 26 2.A 1146 ? 1 +ATOM C C ARG 2.A 1 26 . 60.579 -14.006 38.348 1.00 45.91 26 2.A 1147 ? 1 +ATOM O O ARG 2.A 1 26 . 60.222 -12.813 38.147 1.00 32.25 26 2.A 1148 ? 1 +ATOM C CB ARG 2.A 1 26 . 63.075 -13.799 37.876 1.00 58.10 26 2.A 1149 ? 1 +ATOM C CG ARG 2.A 1 26 . 64.497 -13.946 38.423 1.00 42.41 26 2.A 1150 ? 1 +ATOM C CD ARG 2.A 1 26 . 65.341 -12.653 38.416 1.00 29.75 26 2.A 1151 ? 1 +ATOM N NE ARG 2.A 1 26 . 64.904 -11.614 37.482 0.00 27.82 26 2.A 1152 ? 1 +ATOM C CZ ARG 2.A 1 26 . 65.366 -10.362 37.517 0.00 27.90 26 2.A 1153 ? 1 +ATOM N NH1 ARG 2.A 1 26 . 66.259 -9.969 38.422 0.00 28.07 26 2.A 1154 ? 1 +ATOM N NH2 ARG 2.A 1 26 . 64.921 -9.478 36.627 0.00 28.07 26 2.A 1155 ? 1 +ATOM N N GLY 2.A 1 27 . 59.780 -15.113 38.190 1.00 35.37 27 2.A 1156 ? 1 +ATOM C CA GLY 2.A 1 27 . 58.394 -15.093 37.761 1.00 32.63 27 2.A 1157 ? 1 +ATOM C C GLY 2.A 1 27 . 58.186 -15.155 36.233 1.00 37.05 27 2.A 1158 ? 1 +ATOM O O GLY 2.A 1 27 . 57.052 -15.335 35.783 1.00 25.59 27 2.A 1159 ? 1 +ATOM N N GLU 2.A 1 28 . 59.292 -14.972 35.474 1.00 35.23 28 2.A 1160 ? 1 +ATOM C CA GLU 2.A 1 28 . 59.378 -14.954 34.020 1.00 34.21 28 2.A 1161 ? 1 +ATOM C C GLU 2.A 1 28 . 59.073 -16.262 33.308 1.00 38.02 28 2.A 1162 ? 1 +ATOM O O GLU 2.A 1 28 . 59.491 -17.323 33.693 1.00 35.38 28 2.A 1163 ? 1 +ATOM C CB GLU 2.A 1 28 . 60.795 -14.610 33.596 1.00 18.79 28 2.A 1164 ? 1 +ATOM C CG GLU 2.A 1 28 . 61.546 -13.738 34.602 1.00 90.00 28 2.A 1165 ? 1 +ATOM C CD GLU 2.A 1 28 . 62.988 -13.556 34.224 1.00 90.00 28 2.A 1166 ? 1 +ATOM O OE1 GLU 2.A 1 28 . 63.320 -13.133 33.136 1.00 84.57 28 2.A 1167 ? 1 +ATOM O OE2 GLU 2.A 1 28 . 63.839 -13.876 35.186 1.00 78.48 28 2.A 1168 ? 1 +ATOM N N PHE 2.A 1 29 . 58.418 -16.141 32.176 1.00 46.93 29 2.A 1169 ? 1 +ATOM C CA PHE 2.A 1 29 . 58.088 -17.271 31.342 1.00 40.43 29 2.A 1170 ? 1 +ATOM C C PHE 2.A 1 29 . 58.152 -16.831 29.892 1.00 45.92 29 2.A 1171 ? 1 +ATOM O O PHE 2.A 1 29 . 58.297 -15.637 29.598 1.00 42.37 29 2.A 1172 ? 1 +ATOM C CB PHE 2.A 1 29 . 56.716 -17.882 31.694 0.00 37.38 29 2.A 1173 ? 1 +ATOM C CG PHE 2.A 1 29 . 55.552 -16.926 31.911 1.00 72.63 29 2.A 1174 ? 1 +ATOM C CD1 PHE 2.A 1 29 . 54.773 -16.459 30.849 1.00 68.22 29 2.A 1175 ? 1 +ATOM C CD2 PHE 2.A 1 29 . 55.143 -16.558 33.199 1.00 72.02 29 2.A 1176 ? 1 +ATOM C CE1 PHE 2.A 1 29 . 53.668 -15.641 31.066 1.00 60.38 29 2.A 1177 ? 1 +ATOM C CE2 PHE 2.A 1 29 . 54.040 -15.749 33.443 1.00 60.35 29 2.A 1178 ? 1 +ATOM C CZ PHE 2.A 1 29 . 53.280 -15.295 32.363 1.00 53.98 29 2.A 1179 ? 1 +ATOM N N THR 2.A 1 30 . 58.046 -17.807 28.996 1.00 53.25 30 2.A 1180 ? 1 +ATOM C CA THR 2.A 1 30 . 57.995 -17.563 27.568 1.00 32.72 30 2.A 1181 ? 1 +ATOM C C THR 2.A 1 30 . 56.997 -18.444 26.862 1.00 27.82 30 2.A 1182 ? 1 +ATOM O O THR 2.A 1 30 . 56.365 -19.338 27.455 1.00 36.27 30 2.A 1183 ? 1 +ATOM C CB THR 2.A 1 30 . 59.322 -17.421 26.879 1.00 24.88 30 2.A 1184 ? 1 +ATOM O OG1 THR 2.A 1 30 . 60.012 -18.640 27.001 1.00 78.42 30 2.A 1185 ? 1 +ATOM C CG2 THR 2.A 1 30 . 60.092 -16.312 27.575 1.00 73.19 30 2.A 1186 ? 1 +ATOM N N GLY 2.A 1 31 . 56.744 -18.156 25.606 1.00 29.88 31 2.A 1187 ? 1 +ATOM C CA GLY 2.A 1 31 . 55.718 -18.956 24.967 1.00 24.30 31 2.A 1188 ? 1 +ATOM C C GLY 2.A 1 31 . 55.418 -18.480 23.579 1.00 26.94 31 2.A 1189 ? 1 +ATOM O O GLY 2.A 1 31 . 56.197 -17.718 22.995 1.00 20.91 31 2.A 1190 ? 1 +ATOM N N THR 2.A 1 32 . 54.321 -19.034 23.039 1.00 34.95 32 2.A 1191 ? 1 +ATOM C CA THR 2.A 1 32 . 53.895 -18.761 21.668 1.00 28.62 32 2.A 1192 ? 1 +ATOM C C THR 2.A 1 32 . 52.418 -18.725 21.547 1.00 25.90 32 2.A 1193 ? 1 +ATOM O O THR 2.A 1 32 . 51.738 -19.524 22.173 1.00 28.48 32 2.A 1194 ? 1 +ATOM C CB THR 2.A 1 32 . 54.479 -19.714 20.627 1.00 20.36 32 2.A 1195 ? 1 +ATOM O OG1 THR 2.A 1 32 . 53.740 -20.957 20.563 1.00 18.82 32 2.A 1196 ? 1 +ATOM C CG2 THR 2.A 1 32 . 55.977 -19.874 20.901 1.00 4.00 32 2.A 1197 ? 1 +ATOM N N TYR 2.A 1 33 . 51.962 -17.767 20.747 1.00 23.41 33 2.A 1198 ? 1 +ATOM C CA TYR 2.A 1 33 . 50.557 -17.508 20.582 1.00 33.40 33 2.A 1199 ? 1 +ATOM C C TYR 2.A 1 33 . 50.133 -17.825 19.206 1.00 27.52 33 2.A 1200 ? 1 +ATOM O O TYR 2.A 1 33 . 50.914 -17.568 18.306 1.00 26.44 33 2.A 1201 ? 1 +ATOM C CB TYR 2.A 1 33 . 50.213 -16.028 20.866 1.00 40.37 33 2.A 1202 ? 1 +ATOM C CG TYR 2.A 1 33 . 48.795 -15.789 21.344 1.00 20.90 33 2.A 1203 ? 1 +ATOM C CD1 TYR 2.A 1 33 . 48.508 -15.815 22.704 1.00 12.90 33 2.A 1204 ? 1 +ATOM C CD2 TYR 2.A 1 33 . 47.749 -15.536 20.451 1.00 18.25 33 2.A 1205 ? 1 +ATOM C CE1 TYR 2.A 1 33 . 47.231 -15.514 23.173 1.00 7.61 33 2.A 1206 ? 1 +ATOM C CE2 TYR 2.A 1 33 . 46.450 -15.295 20.899 1.00 6.81 33 2.A 1207 ? 1 +ATOM C CZ TYR 2.A 1 33 . 46.194 -15.329 22.271 1.00 12.27 33 2.A 1208 ? 1 +ATOM O OH TYR 2.A 1 33 . 44.940 -15.145 22.777 1.00 27.87 33 2.A 1209 ? 1 +ATOM N N THR 2.A 1 34 . 48.931 -18.423 19.088 1.00 18.97 34 2.A 1210 ? 1 +ATOM C CA THR 2.A 1 34 . 48.373 -18.744 17.808 1.00 37.63 34 2.A 1211 ? 1 +ATOM C C THR 2.A 1 34 . 47.027 -18.139 17.853 1.00 32.92 34 2.A 1212 ? 1 +ATOM O O THR 2.A 1 34 . 46.154 -18.732 18.421 1.00 37.81 34 2.A 1213 ? 1 +ATOM C CB THR 2.A 1 34 . 48.289 -20.261 17.352 1.00 53.98 34 2.A 1214 ? 1 +ATOM O OG1 THR 2.A 1 34 . 49.336 -21.090 17.857 1.00 30.23 34 2.A 1215 ? 1 +ATOM C CG2 THR 2.A 1 34 . 48.328 -20.386 15.821 1.00 13.81 34 2.A 1216 ? 1 +ATOM N N THR 2.A 1 35 . 46.910 -16.922 17.354 1.00 21.21 35 2.A 1217 ? 1 +ATOM C CA THR 2.A 1 35 . 45.648 -16.275 17.337 1.00 11.82 35 2.A 1218 ? 1 +ATOM C C THR 2.A 1 35 . 44.823 -16.792 16.160 1.00 19.27 35 2.A 1219 ? 1 +ATOM O O THR 2.A 1 35 . 45.322 -16.995 15.056 1.00 40.92 35 2.A 1220 ? 1 +ATOM C CB THR 2.A 1 35 . 45.803 -14.779 17.164 1.00 4.00 35 2.A 1221 ? 1 +ATOM O OG1 THR 2.A 1 35 . 44.500 -14.258 17.399 1.00 4.00 35 2.A 1222 ? 1 +ATOM C CG2 THR 2.A 1 35 . 46.205 -14.544 15.697 1.00 12.19 35 2.A 1223 ? 1 +ATOM N N ALA 2.A 1 36 . 43.551 -16.902 16.399 1.00 14.34 36 2.A 1224 ? 1 +ATOM C CA ALA 2.A 1 36 . 42.526 -17.390 15.492 1.00 19.45 36 2.A 1225 ? 1 +ATOM C C ALA 2.A 1 36 . 41.710 -16.302 14.826 1.00 23.12 36 2.A 1226 ? 1 +ATOM O O ALA 2.A 1 36 . 40.828 -16.601 14.019 1.00 25.51 36 2.A 1227 ? 1 +ATOM C CB ALA 2.A 1 36 . 41.513 -18.238 16.239 1.00 8.83 36 2.A 1228 ? 1 +ATOM N N VAL 2.A 1 37 . 41.944 -15.073 15.242 1.00 20.99 37 2.A 1229 ? 1 +ATOM C CA VAL 2.A 1 37 . 41.326 -13.889 14.672 1.00 8.49 37 2.A 1230 ? 1 +ATOM C C VAL 2.A 1 37 . 42.432 -12.865 14.644 1.00 19.07 37 2.A 1231 ? 1 +ATOM O O VAL 2.A 1 37 . 43.453 -13.029 15.329 1.00 17.17 37 2.A 1232 ? 1 +ATOM C CB VAL 2.A 1 37 . 40.148 -13.366 15.436 1.00 13.56 37 2.A 1233 ? 1 +ATOM C CG1 VAL 2.A 1 37 . 39.103 -14.437 15.526 1.00 5.02 37 2.A 1234 ? 1 +ATOM C CG2 VAL 2.A 1 37 . 40.617 -13.060 16.836 1.00 6.38 37 2.A 1235 ? 1 +ATOM N N THR 2.A 1 38 . 42.269 -11.896 13.753 1.00 29.51 38 2.A 1236 ? 1 +ATOM C CA THR 2.A 1 38 . 43.217 -10.807 13.532 1.00 26.88 38 2.A 1237 ? 1 +ATOM C C THR 2.A 1 38 . 42.419 -9.600 13.180 1.00 15.83 38 2.A 1238 ? 1 +ATOM O O THR 2.A 1 38 . 41.243 -9.686 12.906 1.00 17.89 38 2.A 1239 ? 1 +ATOM C CB THR 2.A 1 38 . 44.165 -11.088 12.372 1.00 25.62 38 2.A 1240 ? 1 +ATOM O OG1 THR 2.A 1 38 . 43.372 -11.580 11.317 1.00 54.65 38 2.A 1241 ? 1 +ATOM C CG2 THR 2.A 1 38 . 45.168 -12.156 12.786 0.00 53.51 38 2.A 1242 ? 1 +ATOM N N ALA 2.A 1 39 . 43.039 -8.478 13.265 1.00 19.18 39 2.A 1243 ? 1 +ATOM C CA ALA 2.A 1 39 . 42.367 -7.226 12.991 1.00 19.26 39 2.A 1244 ? 1 +ATOM C C ALA 2.A 1 39 . 43.064 -6.699 11.793 1.00 28.70 39 2.A 1245 ? 1 +ATOM O O ALA 2.A 1 39 . 42.583 -5.834 11.124 1.00 43.43 39 2.A 1246 ? 1 +ATOM C CB ALA 2.A 1 39 . 42.511 -6.267 14.178 1.00 13.23 39 2.A 1247 ? 1 +ATOM N N THR 2.A 1 40 . 44.231 -7.280 11.581 1.00 26.99 40 2.A 1248 ? 1 +ATOM C CA THR 2.A 1 40 . 45.095 -7.048 10.473 1.00 14.91 40 2.A 1249 ? 1 +ATOM C C THR 2.A 1 40 . 44.715 -7.945 9.301 1.00 30.80 40 2.A 1250 ? 1 +ATOM O O THR 2.A 1 40 . 44.201 -9.055 9.427 1.00 38.59 40 2.A 1251 ? 1 +ATOM C CB THR 2.A 1 40 . 46.468 -7.445 10.920 1.00 12.21 40 2.A 1252 ? 1 +ATOM O OG1 THR 2.A 1 40 . 47.258 -6.293 10.809 1.00 51.26 40 2.A 1253 ? 1 +ATOM C CG2 THR 2.A 1 40 . 46.996 -8.605 10.089 1.00 33.17 40 2.A 1254 ? 1 +ATOM N N SER 2.A 1 41 . 44.911 -7.476 8.116 1.00 40.52 41 2.A 1255 ? 1 +ATOM C CA SER 2.A 1 41 . 44.517 -8.338 7.027 1.00 42.51 41 2.A 1256 ? 1 +ATOM C C SER 2.A 1 41 . 45.738 -9.064 6.590 1.00 43.54 41 2.A 1257 ? 1 +ATOM O O SER 2.A 1 41 . 46.229 -8.782 5.506 1.00 58.87 41 2.A 1258 ? 1 +ATOM C CB SER 2.A 1 41 . 44.027 -7.510 5.866 1.00 35.29 41 2.A 1259 ? 1 +ATOM O OG SER 2.A 1 41 . 44.961 -6.460 5.639 1.00 31.19 41 2.A 1260 ? 1 +ATOM N N ASN 2.A 1 42 . 46.296 -9.924 7.455 1.00 26.21 42 2.A 1261 ? 1 +ATOM C CA ASN 2.A 1 42 . 47.535 -10.647 7.090 1.00 18.49 42 2.A 1262 ? 1 +ATOM C C ASN 2.A 1 42 . 47.574 -12.111 7.476 1.00 26.16 42 2.A 1263 ? 1 +ATOM O O ASN 2.A 1 42 . 46.960 -12.485 8.434 1.00 43.88 42 2.A 1264 ? 1 +ATOM C CB ASN 2.A 1 42 . 48.807 -9.906 7.474 1.00 22.74 42 2.A 1265 ? 1 +ATOM C CG ASN 2.A 1 42 . 49.904 -9.841 6.396 1.00 90.00 42 2.A 1266 ? 1 +ATOM O OD1 ASN 2.A 1 42 . 50.072 -8.786 5.733 1.00 80.99 42 2.A 1267 ? 1 +ATOM N ND2 ASN 2.A 1 42 . 50.754 -10.891 6.330 1.00 78.81 42 2.A 1268 ? 1 +ATOM N N GLU 2.A 1 43 . 48.220 -12.979 6.711 1.00 30.46 43 2.A 1269 ? 1 +ATOM C CA GLU 2.A 1 43 . 48.162 -14.357 7.120 1.00 32.95 43 2.A 1270 ? 1 +ATOM C C GLU 2.A 1 43 . 48.796 -14.519 8.476 1.00 35.89 43 2.A 1271 ? 1 +ATOM O O GLU 2.A 1 43 . 49.940 -14.159 8.731 1.00 45.28 43 2.A 1272 ? 1 +ATOM C CB GLU 2.A 1 43 . 48.573 -15.406 6.083 1.00 30.59 43 2.A 1273 ? 1 +ATOM C CG GLU 2.A 1 43 . 49.989 -15.979 6.335 1.00 81.68 43 2.A 1274 ? 1 +ATOM C CD GLU 2.A 1 43 . 50.067 -17.472 6.200 1.00 82.73 43 2.A 1275 ? 1 +ATOM O OE1 GLU 2.A 1 43 . 48.889 -18.056 6.274 1.00 63.15 43 2.A 1276 ? 1 +ATOM O OE2 GLU 2.A 1 43 . 51.115 -18.078 6.069 0.00 57.05 43 2.A 1277 ? 1 +ATOM N N ILE 2.A 1 44 . 47.955 -14.984 9.360 1.00 30.16 44 2.A 1278 ? 1 +ATOM C CA ILE 2.A 1 44 . 48.234 -15.196 10.754 1.00 29.20 44 2.A 1279 ? 1 +ATOM C C ILE 2.A 1 44 . 49.398 -16.097 10.955 1.00 33.24 44 2.A 1280 ? 1 +ATOM O O ILE 2.A 1 44 . 49.452 -17.158 10.395 1.00 35.14 44 2.A 1281 ? 1 +ATOM C CB ILE 2.A 1 44 . 47.035 -15.918 11.410 1.00 39.85 44 2.A 1282 ? 1 +ATOM C CG1 ILE 2.A 1 44 . 45.836 -15.002 11.783 1.00 9.06 44 2.A 1283 ? 1 +ATOM C CG2 ILE 2.A 1 44 . 47.508 -16.736 12.613 1.00 8.47 44 2.A 1284 ? 1 +ATOM C CD1 ILE 2.A 1 44 . 44.449 -15.504 11.346 1.00 34.88 44 2.A 1285 ? 1 +ATOM N N LYS 2.A 1 45 . 50.291 -15.740 11.840 1.00 46.55 45 2.A 1286 ? 1 +ATOM C CA LYS 2.A 1 45 . 51.331 -16.690 12.125 1.00 42.19 45 2.A 1287 ? 1 +ATOM C C LYS 2.A 1 45 . 51.819 -16.704 13.587 1.00 38.45 45 2.A 1288 ? 1 +ATOM O O LYS 2.A 1 45 . 52.060 -15.669 14.196 1.00 44.37 45 2.A 1289 ? 1 +ATOM C CB LYS 2.A 1 45 . 52.441 -16.631 11.126 1.00 37.89 45 2.A 1290 ? 1 +ATOM C CG LYS 2.A 1 45 . 53.327 -15.431 11.376 1.00 42.51 45 2.A 1291 ? 1 +ATOM C CD LYS 2.A 1 45 . 54.399 -15.267 10.326 0.00 90.00 45 2.A 1292 ? 1 +ATOM C CE LYS 2.A 1 45 . 55.606 -16.139 10.607 0.00 27.99 45 2.A 1293 ? 1 +ATOM N NZ LYS 2.A 1 45 . 56.863 -15.536 10.147 0.00 27.99 45 2.A 1294 ? 1 +ATOM N N GLU 2.A 1 46 . 51.936 -17.915 14.119 1.00 36.87 46 2.A 1295 ? 1 +ATOM C CA GLU 2.A 1 46 . 52.447 -18.202 15.444 1.00 32.94 46 2.A 1296 ? 1 +ATOM C C GLU 2.A 1 46 . 53.547 -17.268 15.865 1.00 36.48 46 2.A 1297 ? 1 +ATOM O O GLU 2.A 1 46 . 54.643 -17.293 15.318 1.00 32.91 46 2.A 1298 ? 1 +ATOM C CB GLU 2.A 1 46 . 53.018 -19.614 15.480 1.00 22.13 46 2.A 1299 ? 1 +ATOM C CG GLU 2.A 1 46 . 53.099 -20.206 16.896 1.00 71.85 46 2.A 1300 ? 1 +ATOM C CD GLU 2.A 1 46 . 54.307 -21.083 17.052 1.00 48.06 46 2.A 1301 ? 1 +ATOM O OE1 GLU 2.A 1 46 . 55.438 -20.676 16.883 1.00 77.95 46 2.A 1302 ? 1 +ATOM O OE2 GLU 2.A 1 46 . 54.013 -22.340 17.255 1.00 72.84 46 2.A 1303 ? 1 +ATOM N N SER 2.A 1 47 . 53.207 -16.452 16.875 1.00 48.58 47 2.A 1304 ? 1 +ATOM C CA SER 2.A 1 47 . 54.069 -15.443 17.501 1.00 32.61 47 2.A 1305 ? 1 +ATOM C C SER 2.A 1 47 . 54.433 -15.770 18.968 1.00 32.78 47 2.A 1306 ? 1 +ATOM O O SER 2.A 1 47 . 53.759 -16.494 19.734 1.00 24.10 47 2.A 1307 ? 1 +ATOM C CB SER 2.A 1 47 . 53.502 -14.032 17.402 1.00 7.77 47 2.A 1308 ? 1 +ATOM O OG SER 2.A 1 47 . 52.646 -13.887 16.285 1.00 47.59 47 2.A 1309 ? 1 +ATOM N N PRO 2.A 1 48 . 55.521 -15.169 19.342 1.00 30.59 48 2.A 1310 ? 1 +ATOM C CA PRO 2.A 1 48 . 56.131 -15.270 20.650 1.00 36.20 48 2.A 1311 ? 1 +ATOM C C PRO 2.A 1 48 . 55.555 -14.275 21.657 1.00 39.73 48 2.A 1312 ? 1 +ATOM O O PRO 2.A 1 48 . 55.341 -13.087 21.333 1.00 37.42 48 2.A 1313 ? 1 +ATOM C CB PRO 2.A 1 48 . 57.587 -14.855 20.406 1.00 37.43 48 2.A 1314 ? 1 +ATOM C CG PRO 2.A 1 48 . 57.692 -14.302 18.990 1.00 29.77 48 2.A 1315 ? 1 +ATOM C CD PRO 2.A 1 48 . 56.306 -14.385 18.371 1.00 25.08 48 2.A 1316 ? 1 +ATOM N N LEU 2.A 1 49 . 55.366 -14.767 22.898 1.00 40.39 49 2.A 1317 ? 1 +ATOM C CA LEU 2.A 1 49 . 54.844 -13.981 24.011 1.00 26.16 49 2.A 1318 ? 1 +ATOM C C LEU 2.A 1 49 . 55.813 -14.101 25.119 1.00 27.17 49 2.A 1319 ? 1 +ATOM O O LEU 2.A 1 49 . 56.230 -15.188 25.401 1.00 42.61 49 2.A 1320 ? 1 +ATOM C CB LEU 2.A 1 49 . 53.477 -14.514 24.517 1.00 12.40 49 2.A 1321 ? 1 +ATOM C CG LEU 2.A 1 49 . 53.585 -15.936 25.010 1.00 6.27 49 2.A 1322 ? 1 +ATOM C CD1 LEU 2.A 1 49 . 53.855 -15.864 26.507 1.00 8.53 49 2.A 1323 ? 1 +ATOM C CD2 LEU 2.A 1 49 . 52.278 -16.703 24.798 1.00 9.34 49 2.A 1324 ? 1 +ATOM N N HIS 2.A 1 50 . 56.111 -13.003 25.755 1.00 28.41 50 2.A 1325 ? 1 +ATOM C CA HIS 2.A 1 50 . 57.036 -12.868 26.891 1.00 16.79 50 2.A 1326 ? 1 +ATOM C C HIS 2.A 1 50 . 56.320 -12.155 28.049 1.00 27.59 50 2.A 1327 ? 1 +ATOM O O HIS 2.A 1 50 . 55.792 -11.011 27.956 1.00 21.73 50 2.A 1328 ? 1 +ATOM C CB HIS 2.A 1 50 . 58.243 -12.058 26.352 1.00 5.50 50 2.A 1329 ? 1 +ATOM C CG HIS 2.A 1 50 . 59.510 -11.739 27.057 1.00 79.60 50 2.A 1330 ? 1 +ATOM N ND1 HIS 2.A 1 50 . 60.554 -12.637 27.117 1.00 87.03 50 2.A 1331 ? 1 +ATOM C CD2 HIS 2.A 1 50 . 59.967 -10.529 27.493 1.00 80.01 50 2.A 1332 ? 1 +ATOM C CE1 HIS 2.A 1 50 . 61.568 -11.994 27.715 1.00 90.00 50 2.A 1333 ? 1 +ATOM N NE2 HIS 2.A 1 50 . 61.247 -10.720 27.928 1.00 85.46 50 2.A 1334 ? 1 +ATOM N N GLY 2.A 1 51 . 56.309 -12.859 29.164 1.00 34.35 51 2.A 1335 ? 1 +ATOM C CA GLY 2.A 1 51 . 55.687 -12.321 30.331 1.00 34.63 51 2.A 1336 ? 1 +ATOM C C GLY 2.A 1 51 . 56.403 -12.575 31.659 1.00 36.50 51 2.A 1337 ? 1 +ATOM O O GLY 2.A 1 51 . 57.618 -12.812 31.836 1.00 32.32 51 2.A 1338 ? 1 +ATOM N N THR 2.A 1 52 . 55.572 -12.542 32.630 1.00 30.93 52 2.A 1339 ? 1 +ATOM C CA THR 2.A 1 52 . 56.051 -12.715 33.913 1.00 32.62 52 2.A 1340 ? 1 +ATOM C C THR 2.A 1 52 . 54.887 -13.000 34.793 1.00 35.64 52 2.A 1341 ? 1 +ATOM O O THR 2.A 1 52 . 53.757 -12.628 34.496 1.00 33.11 52 2.A 1342 ? 1 +ATOM C CB THR 2.A 1 52 . 56.680 -11.430 34.340 1.00 33.52 52 2.A 1343 ? 1 +ATOM O OG1 THR 2.A 1 52 . 57.576 -11.750 35.367 1.00 46.32 52 2.A 1344 ? 1 +ATOM C CG2 THR 2.A 1 52 . 55.556 -10.601 34.909 1.00 21.66 52 2.A 1345 ? 1 +ATOM N N GLU 2.A 1 53 . 55.171 -13.751 35.835 1.00 40.24 53 2.A 1346 ? 1 +ATOM C CA GLU 2.A 1 53 . 54.134 -14.135 36.737 1.00 39.76 53 2.A 1347 ? 1 +ATOM C C GLU 2.A 1 53 . 54.481 -13.643 38.109 1.00 45.20 53 2.A 1348 ? 1 +ATOM O O GLU 2.A 1 53 . 55.675 -13.536 38.434 1.00 51.01 53 2.A 1349 ? 1 +ATOM C CB GLU 2.A 1 53 . 53.962 -15.635 36.706 1.00 22.16 53 2.A 1350 ? 1 +ATOM C CG GLU 2.A 1 53 . 52.749 -16.085 37.504 1.00 24.10 53 2.A 1351 ? 1 +ATOM C CD GLU 2.A 1 53 . 52.973 -17.475 38.006 1.00 52.60 53 2.A 1352 ? 1 +ATOM O OE1 GLU 2.A 1 53 . 53.627 -17.448 39.130 1.00 86.88 53 2.A 1353 ? 1 +ATOM O OE2 GLU 2.A 1 53 . 52.689 -18.500 37.393 1.00 77.66 53 2.A 1354 ? 1 +ATOM N N ASN 2.A 1 54 . 53.453 -13.296 38.888 1.00 34.93 54 2.A 1355 ? 1 +ATOM C CA ASN 2.A 1 54 . 53.708 -12.777 40.215 1.00 29.44 54 2.A 1356 ? 1 +ATOM C C ASN 2.A 1 54 . 53.947 -13.854 41.268 1.00 45.33 54 2.A 1357 ? 1 +ATOM O O ASN 2.A 1 54 . 53.273 -14.911 41.323 1.00 39.05 54 2.A 1358 ? 1 +ATOM C CB ASN 2.A 1 54 . 52.743 -11.704 40.643 1.00 21.41 54 2.A 1359 ? 1 +ATOM C CG ASN 2.A 1 54 . 53.062 -11.251 42.013 1.00 23.92 54 2.A 1360 ? 1 +ATOM O OD1 ASN 2.A 1 54 . 54.230 -11.031 42.327 1.00 64.71 54 2.A 1361 ? 1 +ATOM N ND2 ASN 2.A 1 54 . 52.049 -11.281 42.862 1.00 60.14 54 2.A 1362 ? 1 +ATOM N N THR 2.A 1 55 . 55.002 -13.584 42.057 1.00 55.86 55 2.A 1363 ? 1 +ATOM C CA THR 2.A 1 55 . 55.527 -14.491 43.068 1.00 49.79 55 2.A 1364 ? 1 +ATOM C C THR 2.A 1 55 . 55.310 -13.979 44.458 1.00 47.64 55 2.A 1365 ? 1 +ATOM O O THR 2.A 1 55 . 55.434 -14.720 45.430 0.00 45.23 55 2.A 1366 ? 1 +ATOM C CB THR 2.A 1 55 . 57.026 -14.670 42.830 1.00 45.37 55 2.A 1367 ? 1 +ATOM O OG1 THR 2.A 1 55 . 57.571 -13.503 42.254 1.00 63.41 55 2.A 1368 ? 1 +ATOM C CG2 THR 2.A 1 55 . 57.267 -15.836 41.883 1.00 69.99 55 2.A 1369 ? 1 +ATOM N N ILE 2.A 1 56 . 54.994 -12.682 44.523 1.00 51.11 56 2.A 1370 ? 1 +ATOM C CA ILE 2.A 1 56 . 54.739 -12.002 45.786 1.00 45.94 56 2.A 1371 ? 1 +ATOM C C ILE 2.A 1 56 . 53.801 -12.818 46.621 1.00 45.68 56 2.A 1372 ? 1 +ATOM O O ILE 2.A 1 56 . 52.578 -12.709 46.540 0.00 41.19 56 2.A 1373 ? 1 +ATOM C CB ILE 2.A 1 56 . 54.338 -10.536 45.636 1.00 45.81 56 2.A 1374 ? 1 +ATOM C CG1 ILE 2.A 1 56 . 55.577 -9.679 45.593 1.00 13.25 56 2.A 1375 ? 1 +ATOM C CG2 ILE 2.A 1 56 . 53.424 -10.050 46.747 1.00 28.39 56 2.A 1376 ? 1 +ATOM C CD1 ILE 2.A 1 56 . 56.141 -9.534 44.182 0.00 27.99 56 2.A 1377 ? 1 +ATOM N N ASN 2.A 1 57 . 54.437 -13.669 47.419 1.00 60.89 57 2.A 1378 ? 1 +ATOM C CA ASN 2.A 1 57 . 53.744 -14.590 48.294 1.00 79.15 57 2.A 1379 ? 1 +ATOM C C ASN 2.A 1 57 . 53.212 -15.749 47.500 1.00 80.80 57 2.A 1380 ? 1 +ATOM O O ASN 2.A 1 57 . 52.579 -15.554 46.467 0.00 78.78 57 2.A 1381 ? 1 +ATOM C CB ASN 2.A 1 57 . 52.561 -13.942 49.045 1.00 84.60 57 2.A 1382 ? 1 +ATOM C CG ASN 2.A 1 57 . 52.895 -12.556 49.550 1.00 90.00 57 2.A 1383 ? 1 +ATOM O OD1 ASN 2.A 1 57 . 52.040 -11.862 50.098 1.00 69.65 57 2.A 1384 ? 1 +ATOM N ND2 ASN 2.A 1 57 . 54.142 -12.141 49.357 0.00 67.46 57 2.A 1385 ? 1 +ATOM N N LYS 2.A 1 58 . 53.469 -16.947 47.987 1.00 76.27 58 2.A 1386 ? 1 +ATOM C CA LYS 2.A 1 58 . 52.953 -18.107 47.330 1.00 71.68 58 2.A 1387 ? 1 +ATOM C C LYS 2.A 1 58 . 51.423 -18.044 47.288 1.00 73.43 58 2.A 1388 ? 1 +ATOM O O LYS 2.A 1 58 . 50.723 -18.593 48.140 0.00 70.94 58 2.A 1389 ? 1 +ATOM C CB LYS 2.A 1 58 . 53.459 -19.391 47.976 1.00 77.28 58 2.A 1390 ? 1 +ATOM C CG LYS 2.A 1 58 . 52.562 -20.605 47.768 1.00 90.00 58 2.A 1391 ? 1 +ATOM C CD LYS 2.A 1 58 . 52.879 -21.755 48.709 0.00 90.00 58 2.A 1392 ? 1 +ATOM C CE LYS 2.A 1 58 . 52.334 -23.085 48.216 0.00 89.43 58 2.A 1393 ? 1 +ATOM N NZ LYS 2.A 1 58 . 53.369 -23.947 47.630 0.00 27.99 58 2.A 1394 ? 1 +ATOM N N ARG 2.A 1 59 . 50.914 -17.332 46.276 1.00 75.47 59 2.A 1395 ? 1 +ATOM C CA ARG 2.A 1 59 . 49.497 -17.207 46.052 1.00 67.45 59 2.A 1396 ? 1 +ATOM C C ARG 2.A 1 59 . 49.083 -18.341 45.145 1.00 57.92 59 2.A 1397 ? 1 +ATOM O O ARG 2.A 1 59 . 49.665 -18.556 44.092 1.00 66.65 59 2.A 1398 ? 1 +ATOM C CB ARG 2.A 1 59 . 49.100 -15.835 45.489 1.00 70.88 59 2.A 1399 ? 1 +ATOM C CG ARG 2.A 1 59 . 49.492 -14.660 46.388 1.00 56.53 59 2.A 1400 ? 1 +ATOM C CD ARG 2.A 1 59 . 48.509 -14.374 47.544 1.00 82.96 59 2.A 1401 ? 1 +ATOM N NE ARG 2.A 1 59 . 47.657 -15.508 47.956 1.00 79.73 59 2.A 1402 ? 1 +ATOM C CZ ARG 2.A 1 59 . 46.318 -15.486 47.965 1.00 77.21 59 2.A 1403 ? 1 +ATOM N NH1 ARG 2.A 1 59 . 45.627 -14.416 47.590 0.00 75.57 59 2.A 1404 ? 1 +ATOM N NH2 ARG 2.A 1 59 . 45.655 -16.573 48.361 0.00 75.57 59 2.A 1405 ? 1 +ATOM N N THR 2.A 1 60 . 48.122 -19.112 45.573 1.00 51.66 60 2.A 1406 ? 1 +ATOM C CA THR 2.A 1 60 . 47.692 -20.204 44.751 1.00 54.74 60 2.A 1407 ? 1 +ATOM C C THR 2.A 1 60 . 46.965 -19.639 43.525 1.00 47.12 60 2.A 1408 ? 1 +ATOM O O THR 2.A 1 60 . 46.561 -20.370 42.622 0.00 46.06 60 2.A 1409 ? 1 +ATOM C CB THR 2.A 1 60 . 46.842 -21.149 45.606 1.00 62.81 60 2.A 1410 ? 1 +ATOM O OG1 THR 2.A 1 60 . 45.518 -21.195 45.111 0.00 45.52 60 2.A 1411 ? 1 +ATOM C CG2 THR 2.A 1 60 . 46.845 -20.631 47.042 1.00 45.62 60 2.A 1412 ? 1 +ATOM N N GLN 2.A 1 61 . 46.823 -18.287 43.524 1.00 35.94 61 2.A 1413 ? 1 +ATOM C CA GLN 2.A 1 61 . 46.177 -17.599 42.442 1.00 24.84 61 2.A 1414 ? 1 +ATOM C C GLN 2.A 1 61 . 46.784 -16.264 42.107 1.00 26.06 61 2.A 1415 ? 1 +ATOM O O GLN 2.A 1 61 . 46.165 -15.198 42.303 1.00 23.89 61 2.A 1416 ? 1 +ATOM C CB GLN 2.A 1 61 . 44.717 -17.391 42.741 1.00 13.87 61 2.A 1417 ? 1 +ATOM C CG GLN 2.A 1 61 . 44.007 -18.705 42.933 1.00 4.00 61 2.A 1418 ? 1 +ATOM C CD GLN 2.A 1 61 . 42.581 -18.390 43.291 1.00 4.79 61 2.A 1419 ? 1 +ATOM O OE1 GLN 2.A 1 61 . 41.668 -19.112 42.905 1.00 52.15 61 2.A 1420 ? 1 +ATOM N NE2 GLN 2.A 1 61 . 42.384 -17.313 44.043 1.00 46.61 61 2.A 1421 ? 1 +ATOM N N PRO 2.A 1 62 . 47.932 -16.360 41.476 1.00 22.10 62 2.A 1422 ? 1 +ATOM C CA PRO 2.A 1 62 . 48.746 -15.227 41.039 1.00 35.43 62 2.A 1423 ? 1 +ATOM C C PRO 2.A 1 62 . 48.189 -14.388 39.900 1.00 37.88 62 2.A 1424 ? 1 +ATOM O O PRO 2.A 1 62 . 47.302 -14.773 39.115 1.00 41.16 62 2.A 1425 ? 1 +ATOM C CB PRO 2.A 1 62 . 50.014 -15.841 40.465 1.00 21.54 62 2.A 1426 ? 1 +ATOM C CG PRO 2.A 1 62 . 49.517 -17.178 39.967 1.00 16.22 62 2.A 1427 ? 1 +ATOM C CD PRO 2.A 1 62 . 48.158 -17.501 40.606 1.00 4.00 62 2.A 1428 ? 1 +ATOM N N THR 2.A 1 63 . 48.826 -13.231 39.833 1.00 32.42 63 2.A 1429 ? 1 +ATOM C CA THR 2.A 1 63 . 48.613 -12.260 38.810 1.00 28.77 63 2.A 1430 ? 1 +ATOM C C THR 2.A 1 63 . 49.698 -12.434 37.736 1.00 34.32 63 2.A 1431 ? 1 +ATOM O O THR 2.A 1 63 . 50.839 -12.812 38.011 1.00 40.98 63 2.A 1432 ? 1 +ATOM C CB THR 2.A 1 63 . 48.482 -10.821 39.357 1.00 8.44 63 2.A 1433 ? 1 +ATOM O OG1 THR 2.A 1 63 . 49.681 -10.331 39.864 1.00 62.84 63 2.A 1434 ? 1 +ATOM C CG2 THR 2.A 1 63 . 47.434 -10.770 40.454 1.00 63.96 63 2.A 1435 ? 1 +ATOM N N PHE 2.A 1 64 . 49.304 -12.261 36.501 1.00 29.31 64 2.A 1436 ? 1 +ATOM C CA PHE 2.A 1 64 . 50.209 -12.440 35.419 1.00 19.28 64 2.A 1437 ? 1 +ATOM C C PHE 2.A 1 64 . 49.932 -11.427 34.315 1.00 20.21 64 2.A 1438 ? 1 +ATOM O O PHE 2.A 1 64 . 48.889 -10.766 34.230 1.00 14.17 64 2.A 1439 ? 1 +ATOM C CB PHE 2.A 1 64 . 50.063 -13.880 34.936 1.00 22.94 64 2.A 1440 ? 1 +ATOM C CG PHE 2.A 1 64 . 48.773 -14.140 34.184 1.00 31.23 64 2.A 1441 ? 1 +ATOM C CD1 PHE 2.A 1 64 . 48.621 -13.776 32.848 1.00 41.00 64 2.A 1442 ? 1 +ATOM C CD2 PHE 2.A 1 64 . 47.685 -14.768 34.792 1.00 34.03 64 2.A 1443 ? 1 +ATOM C CE1 PHE 2.A 1 64 . 47.422 -14.029 32.168 1.00 45.39 64 2.A 1444 ? 1 +ATOM C CE2 PHE 2.A 1 64 . 46.477 -15.038 34.131 1.00 17.74 64 2.A 1445 ? 1 +ATOM C CZ PHE 2.A 1 64 . 46.352 -14.680 32.790 1.00 24.98 64 2.A 1446 ? 1 +ATOM N N GLY 2.A 1 65 . 50.914 -11.310 33.475 1.00 30.75 65 2.A 1447 ? 1 +ATOM C CA GLY 2.A 1 65 . 50.907 -10.419 32.329 1.00 36.64 65 2.A 1448 ? 1 +ATOM C C GLY 2.A 1 65 . 51.938 -10.890 31.311 1.00 29.35 65 2.A 1449 ? 1 +ATOM O O GLY 2.A 1 65 . 52.921 -11.529 31.615 1.00 36.03 65 2.A 1450 ? 1 +ATOM N N PHE 2.A 1 66 . 51.700 -10.650 30.084 1.00 32.04 66 2.A 1451 ? 1 +ATOM C CA PHE 2.A 1 66 . 52.662 -11.082 29.110 1.00 34.24 66 2.A 1452 ? 1 +ATOM C C PHE 2.A 1 66 . 52.366 -10.258 27.920 1.00 27.94 66 2.A 1453 ? 1 +ATOM O O PHE 2.A 1 66 . 51.241 -9.694 27.882 1.00 13.31 66 2.A 1454 ? 1 +ATOM C CB PHE 2.A 1 66 . 52.609 -12.585 28.786 1.00 24.94 66 2.A 1455 ? 1 +ATOM C CG PHE 2.A 1 66 . 51.225 -13.066 28.334 1.00 5.10 66 2.A 1456 ? 1 +ATOM C CD1 PHE 2.A 1 66 . 50.805 -12.988 27.011 1.00 15.21 66 2.A 1457 ? 1 +ATOM C CD2 PHE 2.A 1 66 . 50.364 -13.718 29.213 1.00 8.17 66 2.A 1458 ? 1 +ATOM C CE1 PHE 2.A 1 66 . 49.562 -13.488 26.617 1.00 20.45 66 2.A 1459 ? 1 +ATOM C CE2 PHE 2.A 1 66 . 49.094 -14.189 28.868 1.00 4.14 66 2.A 1460 ? 1 +ATOM C CZ PHE 2.A 1 66 . 48.689 -14.064 27.545 1.00 17.62 66 2.A 1461 ? 1 +ATOM N N THR 2.A 1 67 . 53.377 -10.185 27.043 1.00 16.59 67 2.A 1462 ? 1 +ATOM C CA THR 2.A 1 67 . 53.296 -9.446 25.810 1.00 12.23 67 2.A 1463 ? 1 +ATOM C C THR 2.A 1 67 . 53.347 -10.320 24.580 1.00 16.16 67 2.A 1464 ? 1 +ATOM O O THR 2.A 1 67 . 54.167 -11.228 24.461 1.00 21.77 67 2.A 1465 ? 1 +ATOM C CB THR 2.A 1 67 . 54.505 -8.571 25.625 1.00 19.28 67 2.A 1466 ? 1 +ATOM O OG1 THR 2.A 1 67 . 54.749 -7.764 26.747 1.00 20.86 67 2.A 1467 ? 1 +ATOM C CG2 THR 2.A 1 67 . 54.251 -7.766 24.380 1.00 8.38 67 2.A 1468 ? 1 +ATOM N N VAL 2.A 1 68 . 52.571 -9.963 23.579 1.00 20.80 68 2.A 1469 ? 1 +ATOM C CA VAL 2.A 1 68 . 52.683 -10.726 22.367 1.00 22.11 68 2.A 1470 ? 1 +ATOM C C VAL 2.A 1 68 . 53.271 -9.896 21.245 1.00 24.84 68 2.A 1471 ? 1 +ATOM O O VAL 2.A 1 68 . 52.659 -8.875 20.947 1.00 19.47 68 2.A 1472 ? 1 +ATOM C CB VAL 2.A 1 68 . 51.383 -11.369 21.943 1.00 13.91 68 2.A 1473 ? 1 +ATOM C CG1 VAL 2.A 1 68 . 51.639 -12.146 20.668 1.00 24.84 68 2.A 1474 ? 1 +ATOM C CG2 VAL 2.A 1 68 . 50.985 -12.363 23.017 1.00 25.18 68 2.A 1475 ? 1 +ATOM N N ASN 2.A 1 69 . 54.474 -10.309 20.698 1.00 29.35 69 2.A 1476 ? 1 +ATOM C CA ASN 2.A 1 69 . 55.137 -9.670 19.514 1.00 35.08 69 2.A 1477 ? 1 +ATOM C C ASN 2.A 1 69 . 54.615 -10.421 18.304 1.00 33.65 69 2.A 1478 ? 1 +ATOM O O ASN 2.A 1 69 . 55.085 -11.538 18.002 1.00 21.61 69 2.A 1479 ? 1 +ATOM C CB ASN 2.A 1 69 . 56.708 -9.646 19.430 1.00 26.80 69 2.A 1480 ? 1 +ATOM C CG ASN 2.A 1 69 . 57.301 -8.732 18.324 1.00 73.18 69 2.A 1481 ? 1 +ATOM O OD1 ASN 2.A 1 69 . 58.460 -8.301 18.390 1.00 47.88 69 2.A 1482 ? 1 +ATOM N ND2 ASN 2.A 1 69 . 56.542 -8.466 17.256 1.00 56.75 69 2.A 1483 ? 1 +ATOM N N TRP 2.A 1 70 . 53.610 -9.803 17.671 1.00 28.35 70 2.A 1484 ? 1 +ATOM C CA TRP 2.A 1 70 . 52.919 -10.375 16.569 1.00 22.85 70 2.A 1485 ? 1 +ATOM C C TRP 2.A 1 70 . 53.905 -10.521 15.441 1.00 42.04 70 2.A 1486 ? 1 +ATOM O O TRP 2.A 1 70 . 54.708 -9.607 15.224 1.00 45.33 70 2.A 1487 ? 1 +ATOM C CB TRP 2.A 1 70 . 51.776 -9.443 16.229 1.00 13.48 70 2.A 1488 ? 1 +ATOM C CG TRP 2.A 1 70 . 50.654 -9.490 17.198 1.00 31.47 70 2.A 1489 ? 1 +ATOM C CD1 TRP 2.A 1 70 . 50.085 -8.393 17.688 1.00 31.96 70 2.A 1490 ? 1 +ATOM C CD2 TRP 2.A 1 70 . 49.953 -10.641 17.798 1.00 33.63 70 2.A 1491 ? 1 +ATOM N NE1 TRP 2.A 1 70 . 49.117 -8.753 18.585 1.00 39.86 70 2.A 1492 ? 1 +ATOM C CE2 TRP 2.A 1 70 . 48.952 -10.115 18.615 1.00 26.68 70 2.A 1493 ? 1 +ATOM C CE3 TRP 2.A 1 70 . 50.022 -12.041 17.686 1.00 33.30 70 2.A 1494 ? 1 +ATOM C CZ2 TRP 2.A 1 70 . 48.035 -10.918 19.315 1.00 24.55 70 2.A 1495 ? 1 +ATOM C CZ3 TRP 2.A 1 70 . 49.082 -12.831 18.339 1.00 29.78 70 2.A 1496 ? 1 +ATOM C CH2 TRP 2.A 1 70 . 48.128 -12.285 19.186 1.00 30.49 70 2.A 1497 ? 1 +ATOM N N LYS 2.A 1 71 . 53.900 -11.697 14.783 1.00 39.39 71 2.A 1498 ? 1 +ATOM C CA LYS 2.A 1 71 . 54.857 -11.928 13.732 1.00 32.80 71 2.A 1499 ? 1 +ATOM C C LYS 2.A 1 71 . 54.359 -11.487 12.393 1.00 27.40 71 2.A 1500 ? 1 +ATOM O O LYS 2.A 1 71 . 55.082 -11.148 11.485 1.00 30.93 71 2.A 1501 ? 1 +ATOM C CB LYS 2.A 1 71 . 55.485 -13.306 13.741 1.00 39.94 71 2.A 1502 ? 1 +ATOM C CG LYS 2.A 1 71 . 56.911 -13.156 14.200 1.00 39.42 71 2.A 1503 ? 1 +ATOM C CD LYS 2.A 1 71 . 57.177 -11.667 14.427 1.00 32.94 71 2.A 1504 ? 1 +ATOM C CE LYS 2.A 1 71 . 58.514 -11.401 15.086 1.00 52.97 71 2.A 1505 ? 1 +ATOM N NZ LYS 2.A 1 71 . 59.093 -12.611 15.710 1.00 75.68 71 2.A 1506 ? 1 +ATOM N N PHE 2.A 1 72 . 53.096 -11.386 12.319 1.00 24.61 72 2.A 1507 ? 1 +ATOM C CA PHE 2.A 1 72 . 52.505 -10.972 11.112 1.00 18.18 72 2.A 1508 ? 1 +ATOM C C PHE 2.A 1 72 . 51.977 -9.540 11.129 1.00 20.99 72 2.A 1509 ? 1 +ATOM O O PHE 2.A 1 72 . 51.434 -9.120 10.136 1.00 33.33 72 2.A 1510 ? 1 +ATOM C CB PHE 2.A 1 72 . 51.439 -12.018 10.703 1.00 30.18 72 2.A 1511 ? 1 +ATOM C CG PHE 2.A 1 72 . 50.388 -12.141 11.753 1.00 19.27 72 2.A 1512 ? 1 +ATOM C CD1 PHE 2.A 1 72 . 50.664 -12.831 12.934 1.00 16.39 72 2.A 1513 ? 1 +ATOM C CD2 PHE 2.A 1 72 . 49.175 -11.480 11.590 1.00 20.27 72 2.A 1514 ? 1 +ATOM C CE1 PHE 2.A 1 72 . 49.723 -12.837 13.956 1.00 14.15 72 2.A 1515 ? 1 +ATOM C CE2 PHE 2.A 1 72 . 48.189 -11.550 12.573 1.00 21.80 72 2.A 1516 ? 1 +ATOM C CZ PHE 2.A 1 72 . 48.495 -12.193 13.770 1.00 13.69 72 2.A 1517 ? 1 +ATOM N N SER 2.A 1 73 . 52.114 -8.739 12.205 1.00 26.28 73 2.A 1518 ? 1 +ATOM C CA SER 2.A 1 73 . 51.601 -7.348 12.135 1.00 18.48 73 2.A 1519 ? 1 +ATOM C C SER 2.A 1 73 . 52.482 -6.369 12.773 1.00 14.03 73 2.A 1520 ? 1 +ATOM O O SER 2.A 1 73 . 53.209 -6.712 13.661 1.00 27.98 73 2.A 1521 ? 1 +ATOM C CB SER 2.A 1 73 . 50.173 -7.129 12.632 1.00 28.46 73 2.A 1522 ? 1 +ATOM O OG SER 2.A 1 73 . 50.013 -7.550 13.964 1.00 11.65 73 2.A 1523 ? 1 +ATOM N N GLU 2.A 1 74 . 52.416 -5.127 12.382 1.00 20.13 74 2.A 1524 ? 1 +ATOM C CA GLU 2.A 1 74 . 53.272 -4.158 13.067 1.00 25.03 74 2.A 1525 ? 1 +ATOM C C GLU 2.A 1 74 . 52.712 -3.947 14.470 1.00 30.87 74 2.A 1526 ? 1 +ATOM O O GLU 2.A 1 74 . 53.125 -3.073 15.223 1.00 28.99 74 2.A 1527 ? 1 +ATOM C CB GLU 2.A 1 74 . 53.305 -2.785 12.347 1.00 19.25 74 2.A 1528 ? 1 +ATOM C CG GLU 2.A 1 74 . 52.991 -2.838 10.849 1.00 54.33 74 2.A 1529 ? 1 +ATOM C CD GLU 2.A 1 74 . 53.610 -1.717 10.059 1.00 51.55 74 2.A 1530 ? 1 +ATOM O OE1 GLU 2.A 1 74 . 53.014 -0.562 10.243 1.00 49.04 74 2.A 1531 ? 1 +ATOM O OE2 GLU 2.A 1 74 . 54.497 -1.890 9.243 1.00 57.14 74 2.A 1532 ? 1 +ATOM N N SER 2.A 1 75 . 51.706 -4.755 14.767 1.00 29.62 75 2.A 1533 ? 1 +ATOM C CA SER 2.A 1 75 . 50.955 -4.719 15.998 1.00 23.18 75 2.A 1534 ? 1 +ATOM C C SER 2.A 1 75 . 51.502 -5.471 17.226 1.00 21.18 75 2.A 1535 ? 1 +ATOM O O SER 2.A 1 75 . 52.099 -6.559 17.121 1.00 21.45 75 2.A 1536 ? 1 +ATOM C CB SER 2.A 1 75 . 49.588 -5.219 15.665 1.00 4.00 75 2.A 1537 ? 1 +ATOM O OG SER 2.A 1 75 . 48.699 -4.845 16.666 1.00 48.18 75 2.A 1538 ? 1 +ATOM N N THR 2.A 1 76 . 51.191 -4.881 18.401 1.00 19.91 76 2.A 1539 ? 1 +ATOM C CA THR 2.A 1 76 . 51.491 -5.419 19.763 1.00 22.40 76 2.A 1540 ? 1 +ATOM C C THR 2.A 1 76 . 50.281 -5.628 20.652 1.00 15.39 76 2.A 1541 ? 1 +ATOM O O THR 2.A 1 76 . 49.450 -4.736 20.816 1.00 22.34 76 2.A 1542 ? 1 +ATOM C CB THR 2.A 1 76 . 52.579 -4.725 20.640 1.00 4.00 76 2.A 1543 ? 1 +ATOM O OG1 THR 2.A 1 76 . 53.474 -3.983 19.853 1.00 47.96 76 2.A 1544 ? 1 +ATOM C CG2 THR 2.A 1 76 . 53.387 -5.810 21.331 1.00 45.22 76 2.A 1545 ? 1 +ATOM N N THR 2.A 1 77 . 50.253 -6.783 21.297 1.00 15.83 77 2.A 1546 ? 1 +ATOM C CA THR 2.A 1 77 . 49.216 -7.064 22.282 1.00 22.56 77 2.A 1547 ? 1 +ATOM C C THR 2.A 1 77 . 49.753 -7.318 23.690 1.00 28.14 77 2.A 1548 ? 1 +ATOM O O THR 2.A 1 77 . 50.822 -7.905 23.925 1.00 32.32 77 2.A 1549 ? 1 +ATOM C CB THR 2.A 1 77 . 48.322 -8.188 21.826 1.00 23.79 77 2.A 1550 ? 1 +ATOM O OG1 THR 2.A 1 77 . 47.883 -7.852 20.534 1.00 13.29 77 2.A 1551 ? 1 +ATOM C CG2 THR 2.A 1 77 . 47.145 -8.374 22.766 1.00 12.78 77 2.A 1552 ? 1 +ATOM N N VAL 2.A 1 78 . 48.998 -6.856 24.645 1.00 26.81 78 2.A 1553 ? 1 +ATOM C CA VAL 2.A 1 78 . 49.362 -7.088 26.025 1.00 13.14 78 2.A 1554 ? 1 +ATOM C C VAL 2.A 1 78 . 48.214 -7.715 26.767 1.00 18.33 78 2.A 1555 ? 1 +ATOM O O VAL 2.A 1 78 . 47.014 -7.331 26.599 1.00 17.84 78 2.A 1556 ? 1 +ATOM C CB VAL 2.A 1 78 . 49.829 -5.852 26.790 1.00 6.01 78 2.A 1557 ? 1 +ATOM C CG1 VAL 2.A 1 78 . 50.955 -5.196 26.043 1.00 26.50 78 2.A 1558 ? 1 +ATOM C CG2 VAL 2.A 1 78 . 48.726 -4.832 27.025 1.00 5.30 78 2.A 1559 ? 1 +ATOM N N PHE 2.A 1 79 . 48.596 -8.687 27.598 1.00 25.27 79 2.A 1560 ? 1 +ATOM C CA PHE 2.A 1 79 . 47.617 -9.338 28.455 1.00 32.63 79 2.A 1561 ? 1 +ATOM C C PHE 2.A 1 79 . 47.996 -9.301 29.929 1.00 20.55 79 2.A 1562 ? 1 +ATOM O O PHE 2.A 1 79 . 49.147 -9.442 30.357 1.00 13.99 79 2.A 1563 ? 1 +ATOM C CB PHE 2.A 1 79 . 47.294 -10.805 28.080 1.00 53.83 79 2.A 1564 ? 1 +ATOM C CG PHE 2.A 1 79 . 46.639 -11.139 26.733 1.00 25.58 79 2.A 1565 ? 1 +ATOM C CD1 PHE 2.A 1 79 . 47.295 -10.946 25.509 1.00 19.14 79 2.A 1566 ? 1 +ATOM C CD2 PHE 2.A 1 79 . 45.366 -11.716 26.738 1.00 5.36 79 2.A 1567 ? 1 +ATOM C CE1 PHE 2.A 1 79 . 46.682 -11.318 24.310 1.00 25.22 79 2.A 1568 ? 1 +ATOM C CE2 PHE 2.A 1 79 . 44.743 -12.068 25.544 1.00 11.16 79 2.A 1569 ? 1 +ATOM C CZ PHE 2.A 1 79 . 45.421 -11.921 24.336 1.00 12.19 79 2.A 1570 ? 1 +ATOM N N THR 2.A 1 80 . 46.977 -9.095 30.696 1.00 21.29 80 2.A 1571 ? 1 +ATOM C CA THR 2.A 1 80 . 47.107 -9.184 32.095 1.00 23.91 80 2.A 1572 ? 1 +ATOM C C THR 2.A 1 80 . 45.921 -9.859 32.678 1.00 24.42 80 2.A 1573 ? 1 +ATOM O O THR 2.A 1 80 . 44.833 -9.777 32.119 1.00 35.29 80 2.A 1574 ? 1 +ATOM C CB THR 2.A 1 80 . 47.549 -7.995 32.881 1.00 25.85 80 2.A 1575 ? 1 +ATOM O OG1 THR 2.A 1 80 . 47.682 -8.536 34.181 1.00 32.94 80 2.A 1576 ? 1 +ATOM C CG2 THR 2.A 1 80 . 46.400 -7.003 32.879 1.00 13.93 80 2.A 1577 ? 1 +ATOM N N GLY 2.A 1 81 . 46.148 -10.584 33.758 1.00 20.43 81 2.A 1578 ? 1 +ATOM C CA GLY 2.A 1 81 . 45.052 -11.328 34.340 1.00 22.40 81 2.A 1579 ? 1 +ATOM C C GLY 2.A 1 81 . 45.474 -12.116 35.561 1.00 27.06 81 2.A 1580 ? 1 +ATOM O O GLY 2.A 1 81 . 46.555 -11.927 36.107 1.00 32.31 81 2.A 1581 ? 1 +ATOM N N GLN 2.A 1 82 . 44.591 -12.989 35.975 1.00 21.20 82 2.A 1582 ? 1 +ATOM C CA GLN 2.A 1 82 . 44.803 -13.806 37.125 1.00 23.89 82 2.A 1583 ? 1 +ATOM C C GLN 2.A 1 82 . 44.394 -15.253 36.868 1.00 44.29 82 2.A 1584 ? 1 +ATOM O O GLN 2.A 1 82 . 43.366 -15.586 36.192 1.00 42.46 82 2.A 1585 ? 1 +ATOM C CB GLN 2.A 1 82 . 44.022 -13.270 38.316 1.00 12.15 82 2.A 1586 ? 1 +ATOM C CG GLN 2.A 1 82 . 44.600 -13.773 39.649 1.00 10.50 82 2.A 1587 ? 1 +ATOM C CD GLN 2.A 1 82 . 43.864 -13.102 40.764 1.00 8.28 82 2.A 1588 ? 1 +ATOM O OE1 GLN 2.A 1 82 . 42.675 -12.735 40.590 1.00 41.94 82 2.A 1589 ? 1 +ATOM N NE2 GLN 2.A 1 82 . 44.488 -13.070 41.951 1.00 49.47 82 2.A 1590 ? 1 +ATOM N N CYS 2.A 1 83 . 45.235 -16.128 37.417 1.00 39.95 83 2.A 1591 ? 1 +ATOM C CA CYS 2.A 1 83 . 44.984 -17.532 37.296 1.00 37.61 83 2.A 1592 ? 1 +ATOM C C CYS 2.A 1 83 . 44.126 -17.936 38.476 1.00 35.69 83 2.A 1593 ? 1 +ATOM O O CYS 2.A 1 83 . 44.486 -17.736 39.619 1.00 47.56 83 2.A 1594 ? 1 +ATOM C CB CYS 2.A 1 83 . 46.311 -18.282 37.288 1.00 44.32 83 2.A 1595 ? 1 +ATOM S SG CYS 2.A 1 83 . 46.079 -20.029 36.884 1.00 47.86 83 2.A 1596 ? 1 +ATOM N N PHE 2.A 1 84 . 42.992 -18.501 38.193 1.00 28.28 84 2.A 1597 ? 1 +ATOM C CA PHE 2.A 1 84 . 42.057 -18.894 39.203 1.00 23.50 84 2.A 1598 ? 1 +ATOM C C PHE 2.A 1 84 . 41.776 -20.402 39.238 1.00 41.85 84 2.A 1599 ? 1 +ATOM O O PHE 2.A 1 84 . 41.766 -21.136 38.253 1.00 35.18 84 2.A 1600 ? 1 +ATOM C CB PHE 2.A 1 84 . 40.710 -18.229 38.997 1.00 8.36 84 2.A 1601 ? 1 +ATOM C CG PHE 2.A 1 84 . 40.679 -16.784 39.259 1.00 24.62 84 2.A 1602 ? 1 +ATOM C CD1 PHE 2.A 1 84 . 40.880 -15.821 38.270 1.00 40.62 84 2.A 1603 ? 1 +ATOM C CD2 PHE 2.A 1 84 . 40.236 -16.366 40.497 1.00 36.48 84 2.A 1604 ? 1 +ATOM C CE1 PHE 2.A 1 84 . 40.675 -14.464 38.537 1.00 36.45 84 2.A 1605 ? 1 +ATOM C CE2 PHE 2.A 1 84 . 40.083 -15.019 40.811 1.00 39.94 84 2.A 1606 ? 1 +ATOM C CZ PHE 2.A 1 84 . 40.335 -14.068 39.817 1.00 42.26 84 2.A 1607 ? 1 +ATOM N N ILE 2.A 1 85 . 41.512 -20.858 40.453 1.00 58.86 85 2.A 1608 ? 1 +ATOM C CA ILE 2.A 1 85 . 41.209 -22.242 40.697 1.00 52.57 85 2.A 1609 ? 1 +ATOM C C ILE 2.A 1 85 . 39.743 -22.364 41.043 1.00 55.53 85 2.A 1610 ? 1 +ATOM O O ILE 2.A 1 85 . 39.277 -22.045 42.145 1.00 48.68 85 2.A 1611 ? 1 +ATOM C CB ILE 2.A 1 85 . 42.050 -22.949 41.770 1.00 36.95 85 2.A 1612 ? 1 +ATOM C CG1 ILE 2.A 1 85 . 43.489 -23.334 41.378 1.00 12.59 85 2.A 1613 ? 1 +ATOM C CG2 ILE 2.A 1 85 . 41.294 -24.217 42.054 1.00 17.40 85 2.A 1614 ? 1 +ATOM C CD1 ILE 2.A 1 85 . 43.748 -23.246 39.877 0.00 76.54 85 2.A 1615 ? 1 +ATOM N N ASP 2.A 1 86 . 39.028 -22.808 40.040 1.00 70.53 86 2.A 1616 ? 1 +ATOM C CA ASP 2.A 1 86 . 37.604 -23.040 40.073 1.00 78.30 86 2.A 1617 ? 1 +ATOM C C ASP 2.A 1 86 . 37.155 -23.990 41.198 1.00 72.68 86 2.A 1618 ? 1 +ATOM O O ASP 2.A 1 86 . 37.972 -24.605 41.949 1.00 61.17 86 2.A 1619 ? 1 +ATOM C CB ASP 2.A 1 86 . 37.206 -23.666 38.706 1.00 85.30 86 2.A 1620 ? 1 +ATOM C CG ASP 2.A 1 86 . 35.941 -23.127 38.114 1.00 90.00 86 2.A 1621 ? 1 +ATOM O OD1 ASP 2.A 1 86 . 35.546 -22.005 38.686 1.00 90.00 86 2.A 1622 ? 1 +ATOM O OD2 ASP 2.A 1 86 . 35.305 -23.747 37.271 1.00 90.00 86 2.A 1623 ? 1 +ATOM N N ARG 2.A 1 87 . 35.809 -24.133 41.220 1.00 65.53 87 2.A 1624 ? 1 +ATOM C CA ARG 2.A 1 87 . 35.104 -25.014 42.106 0.00 58.68 87 2.A 1625 ? 1 +ATOM C C ARG 2.A 1 87 . 35.152 -26.394 41.491 0.00 59.68 87 2.A 1626 ? 1 +ATOM O O ARG 2.A 1 87 . 35.204 -27.402 42.191 0.00 60.14 87 2.A 1627 ? 1 +ATOM C CB ARG 2.A 1 87 . 33.671 -24.561 42.339 0.00 55.68 87 2.A 1628 ? 1 +ATOM C CG ARG 2.A 1 87 . 32.928 -24.264 41.045 0.00 58.60 87 2.A 1629 ? 1 +ATOM C CD ARG 2.A 1 87 . 31.485 -23.839 41.280 0.00 53.48 87 2.A 1630 ? 1 +ATOM N NE ARG 2.A 1 87 . 30.526 -24.913 41.037 0.00 51.26 87 2.A 1631 ? 1 +ATOM C CZ ARG 2.A 1 87 . 29.406 -25.081 41.733 0.00 46.40 87 2.A 1632 ? 1 +ATOM N NH1 ARG 2.A 1 87 . 29.067 -24.270 42.731 0.00 44.59 87 2.A 1633 ? 1 +ATOM N NH2 ARG 2.A 1 87 . 28.600 -26.093 41.422 0.00 44.59 87 2.A 1634 ? 1 +ATOM N N ASN 2.A 1 88 . 35.225 -26.426 40.157 1.00 61.75 88 2.A 1635 ? 1 +ATOM C CA ASN 2.A 1 88 . 35.369 -27.699 39.454 1.00 60.71 88 2.A 1636 ? 1 +ATOM C C ASN 2.A 1 88 . 36.794 -28.254 39.747 1.00 71.30 88 2.A 1637 ? 1 +ATOM O O ASN 2.A 1 88 . 37.143 -29.393 39.417 1.00 77.55 88 2.A 1638 ? 1 +ATOM C CB ASN 2.A 1 88 . 35.266 -27.521 37.923 0.00 56.07 88 2.A 1639 ? 1 +ATOM C CG ASN 2.A 1 88 . 33.882 -27.242 37.371 0.00 90.00 88 2.A 1640 ? 1 +ATOM O OD1 ASN 2.A 1 88 . 32.864 -27.447 38.048 0.00 27.99 88 2.A 1641 ? 1 +ATOM N ND2 ASN 2.A 1 88 . 33.840 -26.792 36.119 0.00 27.99 88 2.A 1642 ? 1 +ATOM N N GLY 2.A 1 89 . 37.665 -27.420 40.328 1.00 66.57 89 2.A 1643 ? 1 +ATOM C CA GLY 2.A 1 89 . 39.044 -27.823 40.558 1.00 59.59 89 2.A 1644 ? 1 +ATOM C C GLY 2.A 1 89 . 39.907 -27.434 39.354 1.00 52.80 89 2.A 1645 ? 1 +ATOM O O GLY 2.A 1 89 . 41.146 -27.644 39.317 1.00 52.73 89 2.A 1646 ? 1 +ATOM N N LYS 2.A 1 90 . 39.222 -26.803 38.388 1.00 47.51 90 2.A 1647 ? 1 +ATOM C CA LYS 2.A 1 90 . 39.816 -26.395 37.125 1.00 46.80 90 2.A 1648 ? 1 +ATOM C C LYS 2.A 1 90 . 40.399 -25.010 37.031 1.00 47.87 90 2.A 1649 ? 1 +ATOM O O LYS 2.A 1 90 . 39.801 -24.047 37.457 1.00 67.40 90 2.A 1650 ? 1 +ATOM C CB LYS 2.A 1 90 . 38.881 -26.623 35.958 1.00 44.43 90 2.A 1651 ? 1 +ATOM C CG LYS 2.A 1 90 . 37.448 -26.244 36.224 1.00 36.68 90 2.A 1652 ? 1 +ATOM C CD LYS 2.A 1 90 . 36.497 -26.960 35.275 0.00 60.90 90 2.A 1653 ? 1 +ATOM C CE LYS 2.A 1 90 . 36.454 -26.366 33.874 0.00 51.86 90 2.A 1654 ? 1 +ATOM N NZ LYS 2.A 1 90 . 35.086 -26.259 33.344 0.00 39.11 90 2.A 1655 ? 1 +ATOM N N GLU 2.A 1 91 . 41.533 -24.905 36.346 1.00 45.67 91 2.A 1656 ? 1 +ATOM C CA GLU 2.A 1 91 . 42.235 -23.633 36.073 1.00 42.58 91 2.A 1657 ? 1 +ATOM C C GLU 2.A 1 91 . 41.509 -22.634 35.132 1.00 45.99 91 2.A 1658 ? 1 +ATOM O O GLU 2.A 1 91 . 40.758 -22.983 34.186 1.00 45.88 91 2.A 1659 ? 1 +ATOM C CB GLU 2.A 1 91 . 43.652 -23.899 35.554 1.00 26.71 91 2.A 1660 ? 1 +ATOM C CG GLU 2.A 1 91 . 44.712 -23.854 36.649 1.00 90.00 91 2.A 1661 ? 1 +ATOM C CD GLU 2.A 1 91 . 45.724 -24.902 36.391 1.00 90.00 91 2.A 1662 ? 1 +ATOM O OE1 GLU 2.A 1 91 . 45.422 -25.959 35.847 1.00 64.84 91 2.A 1663 ? 1 +ATOM O OE2 GLU 2.A 1 91 . 46.955 -24.508 36.675 1.00 59.53 91 2.A 1664 ? 1 +ATOM N N VAL 2.A 1 92 . 41.770 -21.341 35.380 1.00 36.75 92 2.A 1665 ? 1 +ATOM C CA VAL 2.A 1 92 . 41.115 -20.314 34.593 1.00 26.64 92 2.A 1666 ? 1 +ATOM C C VAL 2.A 1 92 . 41.824 -18.993 34.534 1.00 31.71 92 2.A 1667 ? 1 +ATOM O O VAL 2.A 1 92 . 41.868 -18.173 35.456 1.00 38.01 92 2.A 1668 ? 1 +ATOM C CB VAL 2.A 1 92 . 39.665 -20.071 34.974 1.00 35.57 92 2.A 1669 ? 1 +ATOM C CG1 VAL 2.A 1 92 . 38.772 -20.101 33.757 1.00 51.81 92 2.A 1670 ? 1 +ATOM C CG2 VAL 2.A 1 92 . 39.174 -21.060 36.027 0.00 51.14 92 2.A 1671 ? 1 +ATOM N N LEU 2.A 1 93 . 42.347 -18.722 33.394 1.00 29.47 93 2.A 1672 ? 1 +ATOM C CA LEU 2.A 1 93 . 42.888 -17.429 33.250 1.00 18.73 93 2.A 1673 ? 1 +ATOM C C LEU 2.A 1 93 . 41.788 -16.460 32.868 1.00 13.53 93 2.A 1674 ? 1 +ATOM O O LEU 2.A 1 93 . 41.138 -16.613 31.822 1.00 18.03 93 2.A 1675 ? 1 +ATOM C CB LEU 2.A 1 93 . 43.796 -17.409 32.045 1.00 10.71 93 2.A 1676 ? 1 +ATOM C CG LEU 2.A 1 93 . 45.223 -17.853 32.361 1.00 40.65 93 2.A 1677 ? 1 +ATOM C CD1 LEU 2.A 1 93 . 45.285 -18.915 33.460 1.00 5.70 93 2.A 1678 ? 1 +ATOM C CD2 LEU 2.A 1 93 . 45.938 -18.458 31.152 1.00 12.39 93 2.A 1679 ? 1 +ATOM N N LYS 2.A 1 94 . 41.591 -15.502 33.713 1.00 24.89 94 2.A 1680 ? 1 +ATOM C CA LYS 2.A 1 94 . 40.678 -14.410 33.425 1.00 19.63 94 2.A 1681 ? 1 +ATOM C C LYS 2.A 1 94 . 41.565 -13.231 33.107 1.00 18.28 94 2.A 1682 ? 1 +ATOM O O LYS 2.A 1 94 . 42.166 -12.629 34.002 1.00 26.38 94 2.A 1683 ? 1 +ATOM C CB LYS 2.A 1 94 . 39.793 -14.123 34.628 1.00 17.39 94 2.A 1684 ? 1 +ATOM C CG LYS 2.A 1 94 . 38.824 -15.259 34.943 1.00 7.73 94 2.A 1685 ? 1 +ATOM C CD LYS 2.A 1 94 . 37.435 -14.762 35.341 1.00 14.02 94 2.A 1686 ? 1 +ATOM C CE LYS 2.A 1 94 . 36.529 -14.490 34.138 1.00 4.51 94 2.A 1687 ? 1 +ATOM N NZ LYS 2.A 1 94 . 36.190 -13.068 33.985 1.00 42.02 94 2.A 1688 ? 1 +ATOM N N THR 2.A 1 95 . 41.658 -12.938 31.844 1.00 21.81 95 2.A 1689 ? 1 +ATOM C CA THR 2.A 1 95 . 42.541 -11.879 31.390 1.00 15.86 95 2.A 1690 ? 1 +ATOM C C THR 2.A 1 95 . 41.759 -10.715 30.816 1.00 26.03 95 2.A 1691 ? 1 +ATOM O O THR 2.A 1 95 . 40.522 -10.701 30.840 1.00 41.79 95 2.A 1692 ? 1 +ATOM C CB THR 2.A 1 95 . 43.468 -12.426 30.315 1.00 14.68 95 2.A 1693 ? 1 +ATOM O OG1 THR 2.A 1 95 . 42.695 -13.040 29.297 1.00 21.86 95 2.A 1694 ? 1 +ATOM C CG2 THR 2.A 1 95 . 44.445 -13.474 30.851 1.00 11.49 95 2.A 1695 ? 1 +ATOM N N MET 2.A 1 96 . 42.551 -9.808 30.332 1.00 14.48 96 2.A 1696 ? 1 +ATOM C CA MET 2.A 1 96 . 42.116 -8.570 29.711 1.00 8.20 96 2.A 1697 ? 1 +ATOM C C MET 2.A 1 96 . 43.276 -8.106 28.873 1.00 9.59 96 2.A 1698 ? 1 +ATOM O O MET 2.A 1 96 . 44.437 -8.181 29.286 1.00 7.48 96 2.A 1699 ? 1 +ATOM C CB MET 2.A 1 96 . 41.803 -7.554 30.802 1.00 4.88 96 2.A 1700 ? 1 +ATOM C CG MET 2.A 1 96 . 40.931 -6.402 30.323 1.00 16.97 96 2.A 1701 ? 1 +ATOM S SD MET 2.A 1 96 . 39.594 -6.051 31.439 1.00 29.26 96 2.A 1702 ? 1 +ATOM C CE MET 2.A 1 96 . 38.385 -5.031 30.630 1.00 8.03 96 2.A 1703 ? 1 +ATOM N N TRP 2.A 1 97 . 43.006 -7.630 27.699 1.00 13.94 97 2.A 1704 ? 1 +ATOM C CA TRP 2.A 1 97 . 44.112 -7.251 26.850 1.00 21.53 97 2.A 1705 ? 1 +ATOM C C TRP 2.A 1 97 . 43.943 -5.929 26.245 1.00 13.74 97 2.A 1706 ? 1 +ATOM O O TRP 2.A 1 97 . 42.797 -5.500 26.190 1.00 8.08 97 2.A 1707 ? 1 +ATOM C CB TRP 2.A 1 97 . 44.279 -8.270 25.745 1.00 15.99 97 2.A 1708 ? 1 +ATOM C CG TRP 2.A 1 97 . 42.948 -8.615 25.131 1.00 9.77 97 2.A 1709 ? 1 +ATOM C CD1 TRP 2.A 1 97 . 42.162 -9.647 25.446 1.00 17.28 97 2.A 1710 ? 1 +ATOM C CD2 TRP 2.A 1 97 . 42.328 -7.861 24.121 1.00 8.18 97 2.A 1711 ? 1 +ATOM N NE1 TRP 2.A 1 97 . 41.008 -9.549 24.612 1.00 14.44 97 2.A 1712 ? 1 +ATOM C CE2 TRP 2.A 1 97 . 41.127 -8.493 23.840 1.00 12.01 97 2.A 1713 ? 1 +ATOM C CE3 TRP 2.A 1 97 . 42.678 -6.706 23.417 1.00 19.50 97 2.A 1714 ? 1 +ATOM C CZ2 TRP 2.A 1 97 . 40.232 -8.030 22.874 1.00 15.45 97 2.A 1715 ? 1 +ATOM C CZ3 TRP 2.A 1 97 . 41.772 -6.247 22.443 1.00 20.96 97 2.A 1716 ? 1 +ATOM C CH2 TRP 2.A 1 97 . 40.606 -6.879 22.185 1.00 20.68 97 2.A 1717 ? 1 +ATOM N N LEU 2.A 1 98 . 45.077 -5.301 25.845 1.00 22.91 98 2.A 1718 ? 1 +ATOM C CA LEU 2.A 1 98 . 45.152 -4.017 25.096 1.00 11.55 98 2.A 1719 ? 1 +ATOM C C LEU 2.A 1 98 . 45.949 -4.335 23.850 1.00 16.21 98 2.A 1720 ? 1 +ATOM O O LEU 2.A 1 98 . 46.912 -5.113 23.913 1.00 20.59 98 2.A 1721 ? 1 +ATOM C CB LEU 2.A 1 98 . 45.776 -2.772 25.707 1.00 11.51 98 2.A 1722 ? 1 +ATOM C CG LEU 2.A 1 98 . 45.411 -2.290 27.108 1.00 4.00 98 2.A 1723 ? 1 +ATOM C CD1 LEU 2.A 1 98 . 46.727 -1.806 27.715 1.00 4.00 98 2.A 1724 ? 1 +ATOM C CD2 LEU 2.A 1 98 . 44.610 -1.034 27.026 1.00 4.00 98 2.A 1725 ? 1 +ATOM N N LEU 2.A 1 99 . 45.493 -3.788 22.713 1.00 13.37 99 2.A 1726 ? 1 +ATOM C CA LEU 2.A 1 99 . 46.059 -4.073 21.394 1.00 10.82 99 2.A 1727 ? 1 +ATOM C C LEU 2.A 1 99 . 46.514 -2.828 20.674 1.00 8.92 99 2.A 1728 ? 1 +ATOM O O LEU 2.A 1 99 . 45.721 -2.082 20.182 1.00 20.00 99 2.A 1729 ? 1 +ATOM C CB LEU 2.A 1 99 . 45.015 -4.867 20.534 1.00 8.65 99 2.A 1730 ? 1 +ATOM C CG LEU 2.A 1 99 . 45.204 -4.996 18.995 1.00 18.11 99 2.A 1731 ? 1 +ATOM C CD1 LEU 2.A 1 99 . 46.235 -6.053 18.615 1.00 5.66 99 2.A 1732 ? 1 +ATOM C CD2 LEU 2.A 1 99 . 43.877 -5.457 18.421 1.00 20.53 99 2.A 1733 ? 1 +ATOM N N ARG 2.A 1 100 . 47.798 -2.623 20.534 1.00 10.08 100 2.A 1734 ? 1 +ATOM C CA ARG 2.A 1 100 . 48.113 -1.436 19.881 1.00 8.25 100 2.A 1735 ? 1 +ATOM C C ARG 2.A 1 100 . 48.351 -1.544 18.424 1.00 27.32 100 2.A 1736 ? 1 +ATOM O O ARG 2.A 1 100 . 48.956 -2.473 17.926 1.00 33.39 100 2.A 1737 ? 1 +ATOM C CB ARG 2.A 1 100 . 48.734 -0.339 20.680 1.00 4.00 100 2.A 1738 ? 1 +ATOM C CG ARG 2.A 1 100 . 50.121 -0.023 20.262 1.00 9.60 100 2.A 1739 ? 1 +ATOM C CD ARG 2.A 1 100 . 49.991 1.229 19.426 1.00 41.60 100 2.A 1740 ? 1 +ATOM N NE ARG 2.A 1 100 . 49.610 2.341 20.259 1.00 26.58 100 2.A 1741 ? 1 +ATOM C CZ ARG 2.A 1 100 . 49.676 3.637 19.916 1.00 15.04 100 2.A 1742 ? 1 +ATOM N NH1 ARG 2.A 1 100 . 50.000 4.059 18.717 1.00 20.14 100 2.A 1743 ? 1 +ATOM N NH2 ARG 2.A 1 100 . 49.394 4.577 20.791 1.00 15.99 100 2.A 1744 ? 1 +ATOM N N SER 2.A 1 101 . 47.786 -0.617 17.714 1.00 22.51 101 2.A 1745 ? 1 +ATOM C CA SER 2.A 1 101 . 47.956 -0.647 16.324 1.00 4.89 101 2.A 1746 ? 1 +ATOM C C SER 2.A 1 101 . 48.987 0.322 15.990 1.00 14.75 101 2.A 1747 ? 1 +ATOM O O SER 2.A 1 101 . 48.995 1.366 16.578 1.00 24.73 101 2.A 1748 ? 1 +ATOM C CB SER 2.A 1 101 . 46.721 -0.057 15.745 1.00 4.00 101 2.A 1749 ? 1 +ATOM O OG SER 2.A 1 101 . 45.920 -1.156 15.412 1.00 22.31 101 2.A 1750 ? 1 +ATOM N N SER 2.A 1 102 . 49.754 0.040 14.973 1.00 30.36 102 2.A 1751 ? 1 +ATOM C CA SER 2.A 1 102 . 50.754 0.974 14.504 1.00 27.48 102 2.A 1752 ? 1 +ATOM C C SER 2.A 1 102 . 50.067 2.108 13.769 1.00 35.81 102 2.A 1753 ? 1 +ATOM O O SER 2.A 1 102 . 49.177 1.837 12.977 1.00 33.38 102 2.A 1754 ? 1 +ATOM C CB SER 2.A 1 102 . 51.635 0.257 13.495 1.00 23.56 102 2.A 1755 ? 1 +ATOM O OG SER 2.A 1 102 . 52.561 1.188 12.984 1.00 42.78 102 2.A 1756 ? 1 +ATOM N N VAL 2.A 1 103 . 50.453 3.381 14.020 1.00 50.28 103 2.A 1757 ? 1 +ATOM C CA VAL 2.A 1 103 . 49.898 4.565 13.288 1.00 41.10 103 2.A 1758 ? 1 +ATOM C C VAL 2.A 1 103 . 51.082 5.386 12.666 1.00 31.43 103 2.A 1759 ? 1 +ATOM O O VAL 2.A 1 103 . 52.235 5.067 12.984 1.00 33.81 103 2.A 1760 ? 1 +ATOM C CB VAL 2.A 1 103 . 48.797 5.430 14.016 1.00 36.71 103 2.A 1761 ? 1 +ATOM C CG1 VAL 2.A 1 103 . 47.544 4.690 14.531 1.00 21.58 103 2.A 1762 ? 1 +ATOM C CG2 VAL 2.A 1 103 . 49.314 6.379 15.103 1.00 37.74 103 2.A 1763 ? 1 +ATOM N N ASN 2.A 1 104 . 50.870 6.391 11.756 1.00 27.04 104 2.A 1764 ? 1 +ATOM C CA ASN 2.A 1 104 . 52.041 7.165 11.274 1.00 40.83 104 2.A 1765 ? 1 +ATOM C C ASN 2.A 1 104 . 52.143 8.560 11.845 1.00 39.28 104 2.A 1766 ? 1 +ATOM O O ASN 2.A 1 104 . 53.043 9.304 11.507 1.00 40.07 104 2.A 1767 ? 1 +ATOM C CB ASN 2.A 1 104 . 52.493 7.115 9.798 1.00 51.34 104 2.A 1768 ? 1 +ATOM C CG ASN 2.A 1 104 . 53.977 7.485 9.649 1.00 90.00 104 2.A 1769 ? 1 +ATOM O OD1 ASN 2.A 1 104 . 54.361 8.293 8.780 1.00 69.36 104 2.A 1770 ? 1 +ATOM N ND2 ASN 2.A 1 104 . 54.815 6.970 10.556 1.00 66.10 104 2.A 1771 ? 1 +ATOM N N ASP 2.A 1 105 . 51.229 8.896 12.741 1.00 43.65 105 2.A 1772 ? 1 +ATOM C CA ASP 2.A 1 105 . 51.303 10.169 13.386 1.00 51.41 105 2.A 1773 ? 1 +ATOM C C ASP 2.A 1 105 . 50.862 10.248 14.858 1.00 41.92 105 2.A 1774 ? 1 +ATOM O O ASP 2.A 1 105 . 49.740 9.809 15.220 1.00 30.69 105 2.A 1775 ? 1 +ATOM C CB ASP 2.A 1 105 . 50.749 11.327 12.528 1.00 60.35 105 2.A 1776 ? 1 +ATOM C CG ASP 2.A 1 105 . 51.657 12.500 12.690 1.00 61.61 105 2.A 1777 ? 1 +ATOM O OD1 ASP 2.A 1 105 . 52.722 12.581 12.093 1.00 89.28 105 2.A 1778 ? 1 +ATOM O OD2 ASP 2.A 1 105 . 51.372 13.191 13.773 1.00 85.67 105 2.A 1779 ? 1 +ATOM N N ILE 2.A 1 106 . 51.709 10.935 15.670 1.00 30.82 106 2.A 1780 ? 1 +ATOM C CA ILE 2.A 1 106 . 51.377 11.182 17.069 1.00 31.51 106 2.A 1781 ? 1 +ATOM C C ILE 2.A 1 106 . 50.012 11.794 17.141 1.00 31.86 106 2.A 1782 ? 1 +ATOM O O ILE 2.A 1 106 . 49.365 11.792 18.186 1.00 52.04 106 2.A 1783 ? 1 +ATOM C CB ILE 2.A 1 106 . 52.310 12.131 17.800 1.00 29.19 106 2.A 1784 ? 1 +ATOM C CG1 ILE 2.A 1 106 . 53.024 12.960 16.758 1.00 31.18 106 2.A 1785 ? 1 +ATOM C CG2 ILE 2.A 1 106 . 53.318 11.412 18.708 1.00 27.18 106 2.A 1786 ? 1 +ATOM C CD1 ILE 2.A 1 106 . 54.337 13.520 17.284 1.00 90.00 106 2.A 1787 ? 1 +ATOM N N GLY 2.A 1 107 . 49.583 12.364 16.044 1.00 13.66 107 2.A 1788 ? 1 +ATOM C CA GLY 2.A 1 107 . 48.262 13.008 16.032 1.00 12.27 107 2.A 1789 ? 1 +ATOM C C GLY 2.A 1 107 . 47.152 12.026 15.725 1.00 19.95 107 2.A 1790 ? 1 +ATOM O O GLY 2.A 1 107 . 46.005 12.425 15.604 1.00 32.11 107 2.A 1791 ? 1 +ATOM N N ASP 2.A 1 108 . 47.486 10.742 15.555 1.00 17.66 108 2.A 1792 ? 1 +ATOM C CA ASP 2.A 1 108 . 46.449 9.745 15.277 1.00 20.08 108 2.A 1793 ? 1 +ATOM C C ASP 2.A 1 108 . 46.456 8.654 16.328 1.00 23.78 108 2.A 1794 ? 1 +ATOM O O ASP 2.A 1 108 . 45.705 7.726 16.237 1.00 24.35 108 2.A 1795 ? 1 +ATOM C CB ASP 2.A 1 108 . 46.742 8.976 14.005 1.00 15.55 108 2.A 1796 ? 1 +ATOM C CG ASP 2.A 1 108 . 46.368 9.543 12.679 1.00 42.27 108 2.A 1797 ? 1 +ATOM O OD1 ASP 2.A 1 108 . 45.214 10.225 12.638 1.00 28.23 108 2.A 1798 ? 1 +ATOM O OD2 ASP 2.A 1 108 . 47.013 9.189 11.708 1.00 32.11 108 2.A 1799 ? 1 +ATOM N N ASP 2.A 1 109 . 47.400 8.739 17.234 1.00 25.77 109 2.A 1800 ? 1 +ATOM C CA ASP 2.A 1 109 . 47.604 7.812 18.294 1.00 25.82 109 2.A 1801 ? 1 +ATOM C C ASP 2.A 1 109 . 46.347 7.510 19.126 1.00 25.30 109 2.A 1802 ? 1 +ATOM O O ASP 2.A 1 109 . 46.146 6.406 19.643 1.00 22.01 109 2.A 1803 ? 1 +ATOM C CB ASP 2.A 1 109 . 48.601 8.539 19.204 1.00 16.89 109 2.A 1804 ? 1 +ATOM C CG ASP 2.A 1 109 . 48.759 7.877 20.560 1.00 17.64 109 2.A 1805 ? 1 +ATOM O OD1 ASP 2.A 1 109 . 49.502 6.961 20.744 1.00 16.18 109 2.A 1806 ? 1 +ATOM O OD2 ASP 2.A 1 109 . 48.053 8.412 21.520 1.00 12.12 109 2.A 1807 ? 1 +ATOM N N TRP 2.A 1 110 . 45.544 8.557 19.338 1.00 19.63 110 2.A 1808 ? 1 +ATOM C CA TRP 2.A 1 110 . 44.292 8.511 20.130 1.00 15.52 110 2.A 1809 ? 1 +ATOM C C TRP 2.A 1 110 . 43.343 7.381 19.789 1.00 25.47 110 2.A 1810 ? 1 +ATOM O O TRP 2.A 1 110 . 42.342 7.155 20.483 1.00 31.31 110 2.A 1811 ? 1 +ATOM C CB TRP 2.A 1 110 . 43.484 9.830 20.040 1.00 9.77 110 2.A 1812 ? 1 +ATOM C CG TRP 2.A 1 110 . 42.652 10.031 18.772 1.00 27.99 110 2.A 1813 ? 1 +ATOM C CD1 TRP 2.A 1 110 . 42.980 10.887 17.776 1.00 20.03 110 2.A 1814 ? 1 +ATOM C CD2 TRP 2.A 1 110 . 41.393 9.404 18.350 1.00 28.63 110 2.A 1815 ? 1 +ATOM N NE1 TRP 2.A 1 110 . 42.057 10.816 16.758 1.00 17.39 110 2.A 1816 ? 1 +ATOM C CE2 TRP 2.A 1 110 . 41.086 9.938 17.059 1.00 17.20 110 2.A 1817 ? 1 +ATOM C CE3 TRP 2.A 1 110 . 40.510 8.441 18.910 1.00 32.21 110 2.A 1818 ? 1 +ATOM C CZ2 TRP 2.A 1 110 . 39.958 9.545 16.327 1.00 20.82 110 2.A 1819 ? 1 +ATOM C CZ3 TRP 2.A 1 110 . 39.367 8.074 18.206 1.00 27.40 110 2.A 1820 ? 1 +ATOM C CH2 TRP 2.A 1 110 . 39.108 8.622 16.927 1.00 28.86 110 2.A 1821 ? 1 +ATOM N N LYS 2.A 1 111 . 43.615 6.726 18.672 1.00 19.20 111 2.A 1822 ? 1 +ATOM C CA LYS 2.A 1 111 . 42.735 5.701 18.202 1.00 18.96 111 2.A 1823 ? 1 +ATOM C C LYS 2.A 1 111 . 43.462 4.460 18.019 1.00 14.33 111 2.A 1824 ? 1 +ATOM O O LYS 2.A 1 111 . 42.851 3.503 17.647 1.00 27.26 111 2.A 1825 ? 1 +ATOM C CB LYS 2.A 1 111 . 42.041 6.028 16.908 1.00 20.61 111 2.A 1826 ? 1 +ATOM C CG LYS 2.A 1 111 . 43.002 6.245 15.750 1.00 9.07 111 2.A 1827 ? 1 +ATOM C CD LYS 2.A 1 111 . 42.228 6.511 14.485 1.00 33.80 111 2.A 1828 ? 1 +ATOM C CE LYS 2.A 1 111 . 43.027 7.237 13.425 1.00 43.82 111 2.A 1829 ? 1 +ATOM N NZ LYS 2.A 1 111 . 42.187 8.061 12.529 1.00 71.46 111 2.A 1830 ? 1 +ATOM N N ALA 2.A 1 112 . 44.760 4.534 18.254 1.00 5.93 112 2.A 1831 ? 1 +ATOM C CA ALA 2.A 1 112 . 45.652 3.407 18.217 1.00 4.00 112 2.A 1832 ? 1 +ATOM C C ALA 2.A 1 112 . 45.331 2.254 19.168 1.00 10.38 112 2.A 1833 ? 1 +ATOM O O ALA 2.A 1 112 . 46.103 1.267 19.163 1.00 28.19 112 2.A 1834 ? 1 +ATOM C CB ALA 2.A 1 112 . 47.017 3.864 18.624 1.00 4.00 112 2.A 1835 ? 1 +ATOM N N THR 2.A 1 113 . 44.282 2.357 20.010 1.00 13.76 113 2.A 1836 ? 1 +ATOM C CA THR 2.A 1 113 . 44.084 1.310 21.011 1.00 9.96 113 2.A 1837 ? 1 +ATOM C C THR 2.A 1 113 . 42.687 0.885 21.361 1.00 14.78 113 2.A 1838 ? 1 +ATOM O O THR 2.A 1 113 . 41.859 1.698 21.816 1.00 24.66 113 2.A 1839 ? 1 +ATOM C CB THR 2.A 1 113 . 44.828 1.606 22.322 1.00 11.97 113 2.A 1840 ? 1 +ATOM O OG1 THR 2.A 1 113 . 46.150 2.075 22.110 1.00 33.26 113 2.A 1841 ? 1 +ATOM C CG2 THR 2.A 1 113 . 44.818 0.368 23.187 1.00 23.13 113 2.A 1842 ? 1 +ATOM N N ARG 2.A 1 114 . 42.567 -0.443 21.239 1.00 4.00 114 2.A 1843 ? 1 +ATOM C CA ARG 2.A 1 114 . 41.400 -1.302 21.472 1.00 26.92 114 2.A 1844 ? 1 +ATOM C C ARG 2.A 1 114 . 41.495 -2.083 22.833 1.00 26.11 114 2.A 1845 ? 1 +ATOM O O ARG 2.A 1 114 . 42.552 -2.337 23.407 1.00 15.19 114 2.A 1846 ? 1 +ATOM C CB ARG 2.A 1 114 . 41.251 -2.322 20.285 1.00 8.53 114 2.A 1847 ? 1 +ATOM C CG ARG 2.A 1 114 . 40.711 -1.700 18.997 1.00 43.57 114 2.A 1848 ? 1 +ATOM C CD ARG 2.A 1 114 . 41.447 -2.172 17.743 1.00 43.04 114 2.A 1849 ? 1 +ATOM N NE ARG 2.A 1 114 . 40.549 -2.715 16.724 1.00 35.16 114 2.A 1850 ? 1 +ATOM C CZ ARG 2.A 1 114 . 40.511 -2.311 15.452 1.00 36.07 114 2.A 1851 ? 1 +ATOM N NH1 ARG 2.A 1 114 . 41.297 -1.361 14.982 1.00 39.48 114 2.A 1852 ? 1 +ATOM N NH2 ARG 2.A 1 114 . 39.654 -2.889 14.616 1.00 48.68 114 2.A 1853 ? 1 +ATOM N N VAL 2.A 1 115 . 40.376 -2.531 23.352 1.00 16.84 115 2.A 1854 ? 1 +ATOM C CA VAL 2.A 1 115 . 40.481 -3.246 24.566 1.00 16.11 115 2.A 1855 ? 1 +ATOM C C VAL 2.A 1 115 . 39.430 -4.313 24.632 1.00 16.49 115 2.A 1856 ? 1 +ATOM O O VAL 2.A 1 115 . 38.323 -4.086 24.123 1.00 21.04 115 2.A 1857 ? 1 +ATOM C CB VAL 2.A 1 115 . 40.270 -2.256 25.718 1.00 29.56 115 2.A 1858 ? 1 +ATOM C CG1 VAL 2.A 1 115 . 38.841 -1.722 25.607 1.00 6.29 115 2.A 1859 ? 1 +ATOM C CG2 VAL 2.A 1 115 . 40.551 -2.892 27.106 1.00 4.00 115 2.A 1860 ? 1 +ATOM N N GLY 2.A 1 116 . 39.784 -5.437 25.321 1.00 16.60 116 2.A 1861 ? 1 +ATOM C CA GLY 2.A 1 116 . 38.845 -6.529 25.598 1.00 16.82 116 2.A 1862 ? 1 +ATOM C C GLY 2.A 1 116 . 39.315 -7.606 26.599 1.00 14.37 116 2.A 1863 ? 1 +ATOM O O GLY 2.A 1 116 . 40.387 -7.522 27.247 1.00 20.48 116 2.A 1864 ? 1 +ATOM N N ILE 2.A 1 117 . 38.512 -8.681 26.647 1.00 11.56 117 2.A 1865 ? 1 +ATOM C CA ILE 2.A 1 117 . 38.879 -9.854 27.405 1.00 20.21 117 2.A 1866 ? 1 +ATOM C C ILE 2.A 1 117 . 39.257 -11.033 26.556 1.00 17.02 117 2.A 1867 ? 1 +ATOM O O ILE 2.A 1 117 . 39.230 -11.019 25.318 1.00 39.24 117 2.A 1868 ? 1 +ATOM C CB ILE 2.A 1 117 . 37.843 -10.453 28.354 1.00 31.83 117 2.A 1869 ? 1 +ATOM C CG1 ILE 2.A 1 117 . 36.619 -10.914 27.694 1.00 12.99 117 2.A 1870 ? 1 +ATOM C CG2 ILE 2.A 1 117 . 37.390 -9.550 29.456 1.00 20.47 117 2.A 1871 ? 1 +ATOM C CD1 ILE 2.A 1 117 . 35.536 -10.399 28.609 1.00 41.31 117 2.A 1872 ? 1 +ATOM N N ASN 2.A 1 118 . 39.509 -12.072 27.338 1.00 4.64 118 2.A 1873 ? 1 +ATOM C CA ASN 2.A 1 118 . 39.800 -13.427 26.970 1.00 16.67 118 2.A 1874 ? 1 +ATOM C C ASN 2.A 1 118 . 39.841 -14.392 28.142 1.00 28.56 118 2.A 1875 ? 1 +ATOM O O ASN 2.A 1 118 . 40.419 -14.170 29.182 1.00 31.95 118 2.A 1876 ? 1 +ATOM C CB ASN 2.A 1 118 . 41.102 -13.575 26.200 1.00 22.48 118 2.A 1877 ? 1 +ATOM C CG ASN 2.A 1 118 . 40.879 -13.495 24.720 1.00 35.04 118 2.A 1878 ? 1 +ATOM O OD1 ASN 2.A 1 118 . 41.597 -12.753 24.079 1.00 20.67 118 2.A 1879 ? 1 +ATOM N ND2 ASN 2.A 1 118 . 39.799 -14.097 24.213 1.00 4.00 118 2.A 1880 ? 1 +ATOM N N ILE 2.A 1 119 . 39.303 -15.543 27.924 1.00 36.37 119 2.A 1881 ? 1 +ATOM C CA ILE 2.A 1 119 . 39.338 -16.561 28.930 1.00 29.02 119 2.A 1882 ? 1 +ATOM C C ILE 2.A 1 119 . 40.209 -17.724 28.495 1.00 22.86 119 2.A 1883 ? 1 +ATOM O O ILE 2.A 1 119 . 40.098 -18.303 27.416 1.00 28.10 119 2.A 1884 ? 1 +ATOM C CB ILE 2.A 1 119 . 37.903 -16.961 29.262 1.00 22.81 119 2.A 1885 ? 1 +ATOM C CG1 ILE 2.A 1 119 . 37.164 -15.656 29.439 1.00 23.78 119 2.A 1886 ? 1 +ATOM C CG2 ILE 2.A 1 119 . 37.789 -17.727 30.578 1.00 16.63 119 2.A 1887 ? 1 +ATOM C CD1 ILE 2.A 1 119 . 35.767 -15.827 30.019 1.00 13.11 119 2.A 1888 ? 1 +ATOM N N PHE 2.A 1 120 . 41.123 -18.087 29.314 1.00 21.80 120 2.A 1889 ? 1 +ATOM C CA PHE 2.A 1 120 . 41.857 -19.241 28.887 1.00 28.97 120 2.A 1890 ? 1 +ATOM C C PHE 2.A 1 120 . 41.571 -20.407 29.777 1.00 39.83 120 2.A 1891 ? 1 +ATOM O O PHE 2.A 1 120 . 41.303 -20.298 30.971 1.00 34.58 120 2.A 1892 ? 1 +ATOM C CB PHE 2.A 1 120 . 43.365 -19.083 28.693 1.00 24.13 120 2.A 1893 ? 1 +ATOM C CG PHE 2.A 1 120 . 43.706 -17.877 27.889 1.00 29.81 120 2.A 1894 ? 1 +ATOM C CD1 PHE 2.A 1 120 . 43.263 -16.601 28.255 1.00 24.01 120 2.A 1895 ? 1 +ATOM C CD2 PHE 2.A 1 120 . 44.430 -18.050 26.705 1.00 31.22 120 2.A 1896 ? 1 +ATOM C CE1 PHE 2.A 1 120 . 43.590 -15.501 27.456 1.00 20.73 120 2.A 1897 ? 1 +ATOM C CE2 PHE 2.A 1 120 . 44.786 -16.955 25.915 1.00 22.78 120 2.A 1898 ? 1 +ATOM C CZ PHE 2.A 1 120 . 44.331 -15.681 26.281 1.00 12.91 120 2.A 1899 ? 1 +ATOM N N THR 2.A 1 121 . 41.591 -21.539 29.143 1.00 54.18 121 2.A 1900 ? 1 +ATOM C CA THR 2.A 1 121 . 41.428 -22.777 29.825 1.00 49.47 121 2.A 1901 ? 1 +ATOM C C THR 2.A 1 121 . 42.500 -23.622 29.276 1.00 46.09 121 2.A 1902 ? 1 +ATOM O O THR 2.A 1 121 . 43.360 -23.099 28.576 1.00 39.27 121 2.A 1903 ? 1 +ATOM C CB THR 2.A 1 121 . 40.052 -23.453 29.797 1.00 35.90 121 2.A 1904 ? 1 +ATOM O OG1 THR 2.A 1 121 . 39.256 -22.861 28.814 1.00 60.49 121 2.A 1905 ? 1 +ATOM C CG2 THR 2.A 1 121 . 39.389 -23.334 31.166 0.00 57.72 121 2.A 1906 ? 1 +ATOM N N ARG 2.A 1 122 . 42.458 -24.891 29.633 1.00 57.26 122 2.A 1907 ? 1 +ATOM C CA ARG 2.A 1 122 . 43.483 -25.838 29.239 1.00 49.05 122 2.A 1908 ? 1 +ATOM C C ARG 2.A 1 122 . 43.018 -26.777 28.150 1.00 46.44 122 2.A 1909 ? 1 +ATOM O O ARG 2.A 1 122 . 41.808 -26.956 27.913 1.00 42.60 122 2.A 1910 ? 1 +ATOM C CB ARG 2.A 1 122 . 43.934 -26.617 30.470 1.00 33.04 122 2.A 1911 ? 1 +ATOM C CG ARG 2.A 1 122 . 44.548 -25.727 31.534 1.00 82.81 122 2.A 1912 ? 1 +ATOM C CD ARG 2.A 1 122 . 45.569 -26.448 32.395 1.00 12.32 122 2.A 1913 ? 1 +ATOM N NE ARG 2.A 1 122 . 46.966 -26.009 32.262 1.00 26.76 122 2.A 1914 ? 1 +ATOM C CZ ARG 2.A 1 122 . 47.833 -25.747 33.295 1.00 44.99 122 2.A 1915 ? 1 +ATOM N NH1 ARG 2.A 1 122 . 47.522 -25.846 34.591 1.00 51.81 122 2.A 1916 ? 1 +ATOM N NH2 ARG 2.A 1 122 . 49.091 -25.463 33.003 1.00 47.71 122 2.A 1917 ? 1 +ATOM N N LEU 2.A 1 123 . 43.981 -27.379 27.473 1.00 44.40 123 2.A 1918 ? 1 +ATOM C CA LEU 2.A 1 123 . 43.575 -28.349 26.492 1.00 55.26 123 2.A 1919 ? 1 +ATOM C C LEU 2.A 1 123 . 43.824 -29.728 27.061 1.00 63.44 123 2.A 1920 ? 1 +ATOM O O LEU 2.A 1 123 . 44.658 -29.851 27.954 1.00 73.88 123 2.A 1921 ? 1 +ATOM C CB LEU 2.A 1 123 . 44.290 -28.148 25.165 0.00 56.30 123 2.A 1922 ? 1 +ATOM C CG LEU 2.A 1 123 . 43.745 -26.937 24.440 1.00 30.40 123 2.A 1923 ? 1 +ATOM C CD1 LEU 2.A 1 123 . 44.635 -26.672 23.238 1.00 13.14 123 2.A 1924 ? 1 +ATOM C CD2 LEU 2.A 1 123 . 42.306 -27.211 24.011 1.00 14.20 123 2.A 1925 ? 1 +ATOM N N ARG 2.A 1 124 . 43.092 -30.744 26.592 1.00 51.24 124 2.A 1926 ? 1 +ATOM C CA ARG 2.A 1 124 . 43.313 -32.110 27.062 0.00 41.83 124 2.A 1927 ? 1 +ATOM C C ARG 2.A 1 124 . 44.513 -32.741 26.356 0.00 34.47 124 2.A 1928 ? 1 +ATOM O O ARG 2.A 1 124 . 45.113 -32.125 25.478 0.00 32.32 124 2.A 1929 ? 1 +ATOM C CB ARG 2.A 1 124 . 42.072 -32.993 26.961 0.00 40.79 124 2.A 1930 ? 1 +ATOM C CG ARG 2.A 1 124 . 41.392 -32.949 25.597 0.00 27.99 124 2.A 1931 ? 1 +ATOM C CD ARG 2.A 1 124 . 40.179 -33.870 25.509 0.00 27.99 124 2.A 1932 ? 1 +ATOM N NE ARG 2.A 1 124 . 40.516 -35.281 25.678 0.00 27.99 124 2.A 1933 ? 1 +ATOM C CZ ARG 2.A 1 124 . 40.027 -36.056 26.644 0.00 27.99 124 2.A 1934 ? 1 +ATOM N NH1 ARG 2.A 1 124 . 39.179 -35.592 27.559 0.00 27.99 124 2.A 1935 ? 1 +ATOM N NH2 ARG 2.A 1 124 . 40.406 -37.329 26.704 0.00 27.99 124 2.A 1936 ? 1 +ATOM N N THR 2.A 1 125 . 44.860 -33.970 26.746 0.00 31.08 125 2.A 1937 ? 1 +ATOM C CA THR 2.A 1 125 . 45.993 -34.683 26.168 0.00 29.13 125 2.A 1938 ? 1 +ATOM C C THR 2.A 1 125 . 47.318 -33.977 26.416 0.00 28.36 125 2.A 1939 ? 1 +ATOM O O THR 2.A 1 125 . 47.433 -32.784 26.060 0.00 28.15 125 2.A 1940 ? 1 +ATOM C CB THR 2.A 1 125 . 45.809 -35.018 24.674 0.00 28.74 125 2.A 1941 ? 1 +ATOM O OG1 THR 2.A 1 125 . 44.666 -35.831 24.497 0.00 27.99 125 2.A 1942 ? 1 +ATOM C CG2 THR 2.A 1 125 . 47.045 -35.742 24.150 0.00 27.99 125 2.A 1943 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.A 1 LYS 3 1.A 3 ? +1.A 1 CYS 4 1.A 4 ? +1.A 1 SER 5 1.A 5 ? +1.A 1 LEU 6 1.A 6 ? +1.A 1 THR 7 1.A 7 ? +1.A 1 GLY 8 1.A 8 ? +1.A 1 LYS 9 1.A 9 ? +1.A 1 TRP 10 1.A 10 ? +1.A 1 THR 11 1.A 11 ? +1.A 1 ASN 12 1.A 12 ? +1.A 1 ASP 13 1.A 13 ? +1.A 1 LEU 14 1.A 14 ? +1.A 1 GLY 15 1.A 15 ? +1.A 1 SER 16 1.A 16 ? +1.A 1 ASN 17 1.A 17 ? +1.A 1 MET 18 1.A 18 ? +1.A 1 THR 19 1.A 19 ? +1.A 1 ILE 20 1.A 20 ? +1.A 1 GLY 21 1.A 21 ? +1.A 1 ALA 22 1.A 22 ? +1.A 1 VAL 23 1.A 23 ? +1.A 1 ASN 24 1.A 24 ? +1.A 1 SER 25 1.A 25 ? +1.A 1 ARG 26 1.A 26 ? +1.A 1 GLY 27 1.A 27 ? +1.A 1 GLU 28 1.A 28 ? +1.A 1 PHE 29 1.A 29 ? +1.A 1 THR 30 1.A 30 ? +1.A 1 GLY 31 1.A 31 ? +1.A 1 THR 32 1.A 32 ? +1.A 1 TYR 33 1.A 33 ? +1.A 1 THR 34 1.A 34 ? +1.A 1 THR 35 1.A 35 ? +1.A 1 ALA 36 1.A 36 ? +1.A 1 VAL 37 1.A 37 ? +1.A 1 THR 38 1.A 38 ? +1.A 1 ALA 39 1.A 39 ? +1.A 1 THR 40 1.A 40 ? +1.A 1 SER 41 1.A 41 ? +1.A 1 ASN 42 1.A 42 ? +1.A 1 GLU 43 1.A 43 ? +1.A 1 ILE 44 1.A 44 ? +1.A 1 LYS 45 1.A 45 ? +1.A 1 GLU 46 1.A 46 ? +1.A 1 SER 47 1.A 47 ? +1.A 1 PRO 48 1.A 48 ? +1.A 1 LEU 49 1.A 49 ? +1.A 1 HIS 50 1.A 50 ? +1.A 1 GLY 51 1.A 51 ? +1.A 1 THR 52 1.A 52 ? +1.A 1 GLU 53 1.A 53 ? +1.A 1 ASN 54 1.A 54 ? +1.A 1 THR 55 1.A 55 ? +1.A 1 ILE 56 1.A 56 ? +1.A 1 ASN 57 1.A 57 ? +1.A 1 LYS 58 1.A 58 ? +1.A 1 ARG 59 1.A 59 ? +1.A 1 THR 60 1.A 60 ? +1.A 1 GLN 61 1.A 61 ? +1.A 1 PRO 62 1.A 62 ? +1.A 1 THR 63 1.A 63 ? +1.A 1 PHE 64 1.A 64 ? +1.A 1 GLY 65 1.A 65 ? +1.A 1 PHE 66 1.A 66 ? +1.A 1 THR 67 1.A 67 ? +1.A 1 VAL 68 1.A 68 ? +1.A 1 ASN 69 1.A 69 ? +1.A 1 TRP 70 1.A 70 ? +1.A 1 LYS 71 1.A 71 ? +1.A 1 PHE 72 1.A 72 ? +1.A 1 SER 73 1.A 73 ? +1.A 1 GLU 74 1.A 74 ? +1.A 1 SER 75 1.A 75 ? +1.A 1 THR 76 1.A 76 ? +1.A 1 THR 77 1.A 77 ? +1.A 1 VAL 78 1.A 78 ? +1.A 1 PHE 79 1.A 79 ? +1.A 1 THR 80 1.A 80 ? +1.A 1 GLY 81 1.A 81 ? +1.A 1 GLN 82 1.A 82 ? +1.A 1 CYS 83 1.A 83 ? +1.A 1 PHE 84 1.A 84 ? +1.A 1 ILE 85 1.A 85 ? +1.A 1 ASP 86 1.A 86 ? +1.A 1 ARG 87 1.A 87 ? +1.A 1 ASN 88 1.A 88 ? +1.A 1 GLY 89 1.A 89 ? +1.A 1 LYS 90 1.A 90 ? +1.A 1 GLU 91 1.A 91 ? +1.A 1 VAL 92 1.A 92 ? +1.A 1 LEU 93 1.A 93 ? +1.A 1 LYS 94 1.A 94 ? +1.A 1 THR 95 1.A 95 ? +1.A 1 MET 96 1.A 96 ? +1.A 1 TRP 97 1.A 97 ? +1.A 1 LEU 98 1.A 98 ? +1.A 1 LEU 99 1.A 99 ? +1.A 1 ARG 100 1.A 100 ? +1.A 1 SER 101 1.A 101 ? +1.A 1 SER 102 1.A 102 ? +1.A 1 VAL 103 1.A 103 ? +1.A 1 ASN 104 1.A 104 ? +1.A 1 ASP 105 1.A 105 ? +1.A 1 ILE 106 1.A 106 ? +1.A 1 GLY 107 1.A 107 ? +1.A 1 ASP 108 1.A 108 ? +1.A 1 ASP 109 1.A 109 ? +1.A 1 TRP 110 1.A 110 ? +1.A 1 LYS 111 1.A 111 ? +1.A 1 ALA 112 1.A 112 ? +1.A 1 THR 113 1.A 113 ? +1.A 1 ARG 114 1.A 114 ? +1.A 1 VAL 115 1.A 115 ? +1.A 1 GLY 116 1.A 116 ? +1.A 1 ILE 117 1.A 117 ? +1.A 1 ASN 118 1.A 118 ? +1.A 1 ILE 119 1.A 119 ? +1.A 1 PHE 120 1.A 120 ? +1.A 1 THR 121 1.A 121 ? +1.A 1 ARG 122 1.A 122 ? +1.A 1 LEU 123 1.A 123 ? +1.A 1 ARG 124 1.A 124 ? +1.A 1 THR 125 1.A 125 ? +2.A 1 LYS 3 2.A 3 ? +2.A 1 CYS 4 2.A 4 ? +2.A 1 SER 5 2.A 5 ? +2.A 1 LEU 6 2.A 6 ? +2.A 1 THR 7 2.A 7 ? +2.A 1 GLY 8 2.A 8 ? +2.A 1 LYS 9 2.A 9 ? +2.A 1 TRP 10 2.A 10 ? +2.A 1 THR 11 2.A 11 ? +2.A 1 ASN 12 2.A 12 ? +2.A 1 ASP 13 2.A 13 ? +2.A 1 LEU 14 2.A 14 ? +2.A 1 GLY 15 2.A 15 ? +2.A 1 SER 16 2.A 16 ? +2.A 1 ASN 17 2.A 17 ? +2.A 1 MET 18 2.A 18 ? +2.A 1 THR 19 2.A 19 ? +2.A 1 ILE 20 2.A 20 ? +2.A 1 GLY 21 2.A 21 ? +2.A 1 ALA 22 2.A 22 ? +2.A 1 VAL 23 2.A 23 ? +2.A 1 ASN 24 2.A 24 ? +2.A 1 SER 25 2.A 25 ? +2.A 1 ARG 26 2.A 26 ? +2.A 1 GLY 27 2.A 27 ? +2.A 1 GLU 28 2.A 28 ? +2.A 1 PHE 29 2.A 29 ? +2.A 1 THR 30 2.A 30 ? +2.A 1 GLY 31 2.A 31 ? +2.A 1 THR 32 2.A 32 ? +2.A 1 TYR 33 2.A 33 ? +2.A 1 THR 34 2.A 34 ? +2.A 1 THR 35 2.A 35 ? +2.A 1 ALA 36 2.A 36 ? +2.A 1 VAL 37 2.A 37 ? +2.A 1 THR 38 2.A 38 ? +2.A 1 ALA 39 2.A 39 ? +2.A 1 THR 40 2.A 40 ? +2.A 1 SER 41 2.A 41 ? +2.A 1 ASN 42 2.A 42 ? +2.A 1 GLU 43 2.A 43 ? +2.A 1 ILE 44 2.A 44 ? +2.A 1 LYS 45 2.A 45 ? +2.A 1 GLU 46 2.A 46 ? +2.A 1 SER 47 2.A 47 ? +2.A 1 PRO 48 2.A 48 ? +2.A 1 LEU 49 2.A 49 ? +2.A 1 HIS 50 2.A 50 ? +2.A 1 GLY 51 2.A 51 ? +2.A 1 THR 52 2.A 52 ? +2.A 1 GLU 53 2.A 53 ? +2.A 1 ASN 54 2.A 54 ? +2.A 1 THR 55 2.A 55 ? +2.A 1 ILE 56 2.A 56 ? +2.A 1 ASN 57 2.A 57 ? +2.A 1 LYS 58 2.A 58 ? +2.A 1 ARG 59 2.A 59 ? +2.A 1 THR 60 2.A 60 ? +2.A 1 GLN 61 2.A 61 ? +2.A 1 PRO 62 2.A 62 ? +2.A 1 THR 63 2.A 63 ? +2.A 1 PHE 64 2.A 64 ? +2.A 1 GLY 65 2.A 65 ? +2.A 1 PHE 66 2.A 66 ? +2.A 1 THR 67 2.A 67 ? +2.A 1 VAL 68 2.A 68 ? +2.A 1 ASN 69 2.A 69 ? +2.A 1 TRP 70 2.A 70 ? +2.A 1 LYS 71 2.A 71 ? +2.A 1 PHE 72 2.A 72 ? +2.A 1 SER 73 2.A 73 ? +2.A 1 GLU 74 2.A 74 ? +2.A 1 SER 75 2.A 75 ? +2.A 1 THR 76 2.A 76 ? +2.A 1 THR 77 2.A 77 ? +2.A 1 VAL 78 2.A 78 ? +2.A 1 PHE 79 2.A 79 ? +2.A 1 THR 80 2.A 80 ? +2.A 1 GLY 81 2.A 81 ? +2.A 1 GLN 82 2.A 82 ? +2.A 1 CYS 83 2.A 83 ? +2.A 1 PHE 84 2.A 84 ? +2.A 1 ILE 85 2.A 85 ? +2.A 1 ASP 86 2.A 86 ? +2.A 1 ARG 87 2.A 87 ? +2.A 1 ASN 88 2.A 88 ? +2.A 1 GLY 89 2.A 89 ? +2.A 1 LYS 90 2.A 90 ? +2.A 1 GLU 91 2.A 91 ? +2.A 1 VAL 92 2.A 92 ? +2.A 1 LEU 93 2.A 93 ? +2.A 1 LYS 94 2.A 94 ? +2.A 1 THR 95 2.A 95 ? +2.A 1 MET 96 2.A 96 ? +2.A 1 TRP 97 2.A 97 ? +2.A 1 LEU 98 2.A 98 ? +2.A 1 LEU 99 2.A 99 ? +2.A 1 ARG 100 2.A 100 ? +2.A 1 SER 101 2.A 101 ? +2.A 1 SER 102 2.A 102 ? +2.A 1 VAL 103 2.A 103 ? +2.A 1 ASN 104 2.A 104 ? +2.A 1 ASP 105 2.A 105 ? +2.A 1 ILE 106 2.A 106 ? +2.A 1 GLY 107 2.A 107 ? +2.A 1 ASP 108 2.A 108 ? +2.A 1 ASP 109 2.A 109 ? +2.A 1 TRP 110 2.A 110 ? +2.A 1 LYS 111 2.A 111 ? +2.A 1 ALA 112 2.A 112 ? +2.A 1 THR 113 2.A 113 ? +2.A 1 ARG 114 2.A 114 ? +2.A 1 VAL 115 2.A 115 ? +2.A 1 GLY 116 2.A 116 ? +2.A 1 ILE 117 2.A 117 ? +2.A 1 ASN 118 2.A 118 ? +2.A 1 ILE 119 2.A 119 ? +2.A 1 PHE 120 2.A 120 ? +2.A 1 THR 121 2.A 121 ? +2.A 1 ARG 122 2.A 122 ? +2.A 1 LEU 123 2.A 123 ? +2.A 1 ARG 124 2.A 124 ? +2.A 1 THR 125 2.A 125 ? +# diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/ligand_files/1.C.sdf b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/ligand_files/1.C.sdf new file mode 100644 index 000000000..7b97455e3 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/ligand_files/1.C.sdf @@ -0,0 +1,34 @@ +1.C + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 36.0970 24.7310 18.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8410 24.2800 17.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 + 38.1910 24.9960 17.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.9300 26.5070 17.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 37.1180 26.8890 18.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.6360 28.3260 18.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9480 22.0800 16.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9600 22.7670 15.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9890 22.8450 17.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8790 24.7440 16.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1750 27.2110 17.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8830 26.1330 18.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3100 28.5010 19.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7670 20.9380 17.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 12 1 0 + 2 3 1 0 + 2 9 1 1 + 3 4 1 0 + 3 10 1 6 + 4 5 1 0 + 4 11 1 1 + 5 6 1 6 + 5 12 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 +M END +$$$$ diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/receptor.cif b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/receptor.cif new file mode 100644 index 000000000..9abfc1765 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/receptor.cif @@ -0,0 +1,1301 @@ +data_1avd__1__1.A__1.C +loop_ +_entity.id +_entity.type +1 polymer +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ARG 2 n +1 LYS 3 n +1 CYS 4 n +1 SER 5 n +1 LEU 6 n +1 THR 7 n +1 GLY 8 n +1 LYS 9 n +1 TRP 10 n +1 THR 11 n +1 ASN 12 n +1 ASP 13 n +1 LEU 14 n +1 GLY 15 n +1 SER 16 n +1 ASN 17 n +1 MET 18 n +1 THR 19 n +1 ILE 20 n +1 GLY 21 n +1 ALA 22 n +1 VAL 23 n +1 ASN 24 n +1 SER 25 n +1 ARG 26 n +1 GLY 27 n +1 GLU 28 n +1 PHE 29 n +1 THR 30 n +1 GLY 31 n +1 THR 32 n +1 TYR 33 n +1 THR 34 n +1 THR 35 n +1 ALA 36 n +1 VAL 37 n +1 THR 38 n +1 ALA 39 n +1 THR 40 n +1 SER 41 n +1 ASN 42 n +1 GLU 43 n +1 ILE 44 n +1 LYS 45 n +1 GLU 46 n +1 SER 47 n +1 PRO 48 n +1 LEU 49 n +1 HIS 50 n +1 GLY 51 n +1 THR 52 n +1 GLU 53 n +1 ASN 54 n +1 THR 55 n +1 ILE 56 n +1 ASN 57 n +1 LYS 58 n +1 ARG 59 n +1 THR 60 n +1 GLN 61 n +1 PRO 62 n +1 THR 63 n +1 PHE 64 n +1 GLY 65 n +1 PHE 66 n +1 THR 67 n +1 VAL 68 n +1 ASN 69 n +1 TRP 70 n +1 LYS 71 n +1 PHE 72 n +1 SER 73 n +1 GLU 74 n +1 SER 75 n +1 THR 76 n +1 THR 77 n +1 VAL 78 n +1 PHE 79 n +1 THR 80 n +1 GLY 81 n +1 GLN 82 n +1 CYS 83 n +1 PHE 84 n +1 ILE 85 n +1 ASP 86 n +1 ARG 87 n +1 ASN 88 n +1 GLY 89 n +1 LYS 90 n +1 GLU 91 n +1 VAL 92 n +1 LEU 93 n +1 LYS 94 n +1 THR 95 n +1 MET 96 n +1 TRP 97 n +1 LEU 98 n +1 LEU 99 n +1 ARG 100 n +1 SER 101 n +1 SER 102 n +1 VAL 103 n +1 ASN 104 n +1 ASP 105 n +1 ILE 106 n +1 GLY 107 n +1 ASP 108 n +1 ASP 109 n +1 TRP 110 n +1 LYS 111 n +1 ALA 112 n +1 THR 113 n +1 ARG 114 n +1 VAL 115 n +1 GLY 116 n +1 ILE 117 n +1 ASN 118 n +1 ILE 119 n +1 PHE 120 n +1 THR 121 n +1 ARG 122 n +1 LEU 123 n +1 ARG 124 n +1 THR 125 n +1 GLN 126 n +1 LYS 127 n +1 GLU 128 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HIS "L-PEPTIDE LINKING" HISTIDINE +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.A 1 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N LYS 1.A 1 3 . 31.221 22.957 43.101 1.00 54.39 3 1.A 0 ? 1 +ATOM C CA LYS 1.A 1 3 . 31.828 24.118 42.476 1.00 49.68 3 1.A 1 ? 1 +ATOM C C LYS 1.A 1 3 . 31.979 23.854 41.021 0.00 48.07 3 1.A 2 ? 1 +ATOM O O LYS 1.A 1 3 . 31.496 24.598 40.166 0.00 48.08 3 1.A 3 ? 1 +ATOM C CB LYS 1.A 1 3 . 33.178 24.436 43.069 1.00 49.69 3 1.A 4 ? 1 +ATOM C CG LYS 1.A 1 3 . 33.279 25.867 43.567 1.00 29.38 3 1.A 5 ? 1 +ATOM C CD LYS 1.A 1 3 . 33.230 25.978 45.078 1.00 70.62 3 1.A 6 ? 1 +ATOM C CE LYS 1.A 1 3 . 33.639 27.363 45.543 0.00 27.99 3 1.A 7 ? 1 +ATOM N NZ LYS 1.A 1 3 . 34.000 27.411 46.965 0.00 27.99 3 1.A 8 ? 1 +ATOM N N CYS 1.A 1 4 . 32.675 22.766 40.785 0.00 46.16 4 1.A 9 ? 1 +ATOM C CA CYS 1.A 1 4 . 32.866 22.302 39.463 1.00 44.27 4 1.A 10 ? 1 +ATOM C C CYS 1.A 1 4 . 31.473 22.201 38.870 1.00 44.00 4 1.A 11 ? 1 +ATOM O O CYS 1.A 1 4 . 30.569 21.596 39.467 1.00 35.94 4 1.A 12 ? 1 +ATOM C CB CYS 1.A 1 4 . 33.581 20.929 39.510 1.00 41.30 4 1.A 13 ? 1 +ATOM S SG CYS 1.A 1 4 . 35.036 20.745 38.401 1.00 58.06 4 1.A 14 ? 1 +ATOM N N SER 1.A 1 5 . 31.265 22.893 37.746 1.00 50.19 5 1.A 15 ? 1 +ATOM C CA SER 1.A 1 5 . 29.987 22.853 37.026 1.00 50.05 5 1.A 16 ? 1 +ATOM C C SER 1.A 1 5 . 30.179 22.446 35.569 1.00 42.43 5 1.A 17 ? 1 +ATOM O O SER 1.A 1 5 . 31.008 22.995 34.856 1.00 42.37 5 1.A 18 ? 1 +ATOM C CB SER 1.A 1 5 . 29.151 24.125 37.105 1.00 58.12 5 1.A 19 ? 1 +ATOM O OG SER 1.A 1 5 . 27.853 23.862 36.564 1.00 56.55 5 1.A 20 ? 1 +ATOM N N LEU 1.A 1 6 . 29.366 21.502 35.147 1.00 37.95 6 1.A 21 ? 1 +ATOM C CA LEU 1.A 1 6 . 29.402 20.912 33.822 1.00 48.86 6 1.A 22 ? 1 +ATOM C C LEU 1.A 1 6 . 28.734 21.730 32.714 1.00 50.55 6 1.A 23 ? 1 +ATOM O O LEU 1.A 1 6 . 28.974 21.545 31.496 1.00 42.27 6 1.A 24 ? 1 +ATOM C CB LEU 1.A 1 6 . 28.691 19.544 33.912 1.00 53.17 6 1.A 25 ? 1 +ATOM C CG LEU 1.A 1 6 . 29.591 18.388 34.385 1.00 27.53 6 1.A 26 ? 1 +ATOM C CD1 LEU 1.A 1 6 . 29.111 17.054 33.819 1.00 81.94 6 1.A 27 ? 1 +ATOM C CD2 LEU 1.A 1 6 . 31.062 18.631 34.029 1.00 78.50 6 1.A 28 ? 1 +ATOM N N THR 1.A 1 7 . 27.834 22.587 33.168 1.00 48.49 7 1.A 29 ? 1 +ATOM C CA THR 1.A 1 7 . 27.035 23.414 32.300 1.00 32.73 7 1.A 30 ? 1 +ATOM C C THR 1.A 1 7 . 27.909 24.494 31.734 1.00 37.06 7 1.A 31 ? 1 +ATOM O O THR 1.A 1 7 . 28.662 25.141 32.470 1.00 44.48 7 1.A 32 ? 1 +ATOM C CB THR 1.A 1 7 . 25.905 23.914 33.148 1.00 21.29 7 1.A 33 ? 1 +ATOM O OG1 THR 1.A 1 7 . 24.647 23.989 32.504 1.00 48.03 7 1.A 34 ? 1 +ATOM C CG2 THR 1.A 1 7 . 26.324 25.196 33.837 1.00 65.41 7 1.A 35 ? 1 +ATOM N N GLY 1.A 1 8 . 27.944 24.538 30.403 1.00 38.03 8 1.A 36 ? 1 +ATOM C CA GLY 1.A 1 8 . 28.829 25.450 29.726 1.00 37.34 8 1.A 37 ? 1 +ATOM C C GLY 1.A 1 8 . 29.425 24.830 28.483 1.00 38.87 8 1.A 38 ? 1 +ATOM O O GLY 1.A 1 8 . 28.871 23.877 27.924 1.00 45.08 8 1.A 39 ? 1 +ATOM N N LYS 1.A 1 9 . 30.567 25.413 28.079 1.00 44.90 9 1.A 40 ? 1 +ATOM C CA LYS 1.A 1 9 . 31.290 25.091 26.852 1.00 43.48 9 1.A 41 ? 1 +ATOM C C LYS 1.A 1 9 . 32.719 24.709 27.091 1.00 35.84 9 1.A 42 ? 1 +ATOM O O LYS 1.A 1 9 . 33.565 25.551 27.539 1.00 26.58 9 1.A 43 ? 1 +ATOM C CB LYS 1.A 1 9 . 31.269 26.267 25.862 1.00 51.98 9 1.A 44 ? 1 +ATOM C CG LYS 1.A 1 9 . 29.931 26.531 25.194 0.00 55.84 9 1.A 45 ? 1 +ATOM C CD LYS 1.A 1 9 . 29.939 27.802 24.352 0.00 27.99 9 1.A 46 ? 1 +ATOM C CE LYS 1.A 1 9 . 31.042 27.823 23.303 0.00 27.99 9 1.A 47 ? 1 +ATOM N NZ LYS 1.A 1 9 . 31.479 29.184 22.954 0.00 27.99 9 1.A 48 ? 1 +ATOM N N TRP 1.A 1 10 . 32.998 23.437 26.741 1.00 32.74 10 1.A 49 ? 1 +ATOM C CA TRP 1.A 1 10 . 34.359 22.935 26.940 1.00 35.76 10 1.A 50 ? 1 +ATOM C C TRP 1.A 1 10 . 35.068 22.586 25.634 1.00 26.39 10 1.A 51 ? 1 +ATOM O O TRP 1.A 1 10 . 34.379 22.419 24.607 1.00 27.44 10 1.A 52 ? 1 +ATOM C CB TRP 1.A 1 10 . 34.390 21.725 27.936 1.00 32.24 10 1.A 53 ? 1 +ATOM C CG TRP 1.A 1 10 . 33.419 21.853 29.047 1.00 18.41 10 1.A 54 ? 1 +ATOM C CD1 TRP 1.A 1 10 . 32.075 21.733 28.968 1.00 29.03 10 1.A 55 ? 1 +ATOM C CD2 TRP 1.A 1 10 . 33.706 22.195 30.400 1.00 28.60 10 1.A 56 ? 1 +ATOM N NE1 TRP 1.A 1 10 . 31.500 21.928 30.213 1.00 32.55 10 1.A 57 ? 1 +ATOM C CE2 TRP 1.A 1 10 . 32.483 22.262 31.093 1.00 23.47 10 1.A 58 ? 1 +ATOM C CE3 TRP 1.A 1 10 . 34.890 22.449 31.100 1.00 41.23 10 1.A 59 ? 1 +ATOM C CZ2 TRP 1.A 1 10 . 32.437 22.539 32.451 1.00 35.03 10 1.A 60 ? 1 +ATOM C CZ3 TRP 1.A 1 10 . 34.835 22.795 32.452 1.00 33.19 10 1.A 61 ? 1 +ATOM C CH2 TRP 1.A 1 10 . 33.619 22.825 33.120 1.00 31.23 10 1.A 62 ? 1 +ATOM N N THR 1.A 1 11 . 36.411 22.423 25.750 1.00 21.35 11 1.A 63 ? 1 +ATOM C CA THR 1.A 1 11 . 37.347 21.971 24.719 1.00 32.99 11 1.A 64 ? 1 +ATOM C C THR 1.A 1 11 . 38.326 20.880 25.194 1.00 42.31 11 1.A 65 ? 1 +ATOM O O THR 1.A 1 11 . 38.787 20.896 26.345 1.00 55.37 11 1.A 66 ? 1 +ATOM C CB THR 1.A 1 11 . 38.141 23.157 24.137 1.00 42.06 11 1.A 67 ? 1 +ATOM O OG1 THR 1.A 1 11 . 37.327 23.723 23.143 1.00 63.77 11 1.A 68 ? 1 +ATOM C CG2 THR 1.A 1 11 . 39.463 22.723 23.500 1.00 48.19 11 1.A 69 ? 1 +ATOM N N ASN 1.A 1 12 . 38.706 19.997 24.247 1.00 29.82 12 1.A 70 ? 1 +ATOM C CA ASN 1.A 1 12 . 39.648 18.873 24.392 1.00 20.35 12 1.A 71 ? 1 +ATOM C C ASN 1.A 1 12 . 41.065 19.115 23.959 1.00 23.66 12 1.A 72 ? 1 +ATOM O O ASN 1.A 1 12 . 41.363 19.999 23.132 1.00 28.59 12 1.A 73 ? 1 +ATOM C CB ASN 1.A 1 12 . 39.286 17.800 23.347 1.00 24.45 12 1.A 74 ? 1 +ATOM C CG ASN 1.A 1 12 . 38.324 16.943 24.008 1.00 37.16 12 1.A 75 ? 1 +ATOM O OD1 ASN 1.A 1 12 . 37.894 17.367 25.091 1.00 35.61 12 1.A 76 ? 1 +ATOM N ND2 ASN 1.A 1 12 . 38.107 15.746 23.474 1.00 26.09 12 1.A 77 ? 1 +ATOM N N ASP 1.A 1 13 . 41.907 18.165 24.408 1.00 10.60 13 1.A 78 ? 1 +ATOM C CA ASP 1.A 1 13 . 43.276 18.088 23.985 1.00 12.67 13 1.A 79 ? 1 +ATOM C C ASP 1.A 1 13 . 43.351 17.565 22.499 1.00 29.38 13 1.A 80 ? 1 +ATOM O O ASP 1.A 1 13 . 44.421 17.380 21.876 1.00 34.89 13 1.A 81 ? 1 +ATOM C CB ASP 1.A 1 13 . 44.005 17.136 24.934 1.00 15.79 13 1.A 82 ? 1 +ATOM C CG ASP 1.A 1 13 . 43.311 15.817 25.034 1.00 6.48 13 1.A 83 ? 1 +ATOM O OD1 ASP 1.A 1 13 . 42.120 15.743 25.231 1.00 16.24 13 1.A 84 ? 1 +ATOM O OD2 ASP 1.A 1 13 . 44.121 14.793 24.959 1.00 21.34 13 1.A 85 ? 1 +ATOM N N LEU 1.A 1 14 . 42.195 17.247 21.936 1.00 31.59 14 1.A 86 ? 1 +ATOM C CA LEU 1.A 1 14 . 42.146 16.835 20.551 1.00 42.19 14 1.A 87 ? 1 +ATOM C C LEU 1.A 1 14 . 41.603 18.010 19.720 1.00 36.47 14 1.A 88 ? 1 +ATOM O O LEU 1.A 1 14 . 41.780 18.066 18.513 1.00 37.31 14 1.A 89 ? 1 +ATOM C CB LEU 1.A 1 14 . 41.301 15.576 20.253 1.00 36.87 14 1.A 90 ? 1 +ATOM C CG LEU 1.A 1 14 . 41.754 14.252 20.833 1.00 13.98 14 1.A 91 ? 1 +ATOM C CD1 LEU 1.A 1 14 . 40.755 13.241 20.332 1.00 15.46 14 1.A 92 ? 1 +ATOM C CD2 LEU 1.A 1 14 . 43.144 13.764 20.386 1.00 10.28 14 1.A 93 ? 1 +ATOM N N GLY 1.A 1 15 . 40.869 18.907 20.381 1.00 24.84 15 1.A 94 ? 1 +ATOM C CA GLY 1.A 1 15 . 40.308 20.083 19.738 1.00 5.23 15 1.A 95 ? 1 +ATOM C C GLY 1.A 1 15 . 38.812 20.070 19.666 1.00 15.74 15 1.A 96 ? 1 +ATOM O O GLY 1.A 1 15 . 38.244 20.991 19.132 1.00 33.27 15 1.A 97 ? 1 +ATOM N N SER 1.A 1 16 . 38.183 19.040 20.220 1.00 21.52 16 1.A 98 ? 1 +ATOM C CA SER 1.A 1 16 . 36.722 18.900 20.236 1.00 22.88 16 1.A 99 ? 1 +ATOM C C SER 1.A 1 16 . 36.000 19.960 21.048 1.00 22.99 16 1.A 100 ? 1 +ATOM O O SER 1.A 1 16 . 36.568 20.578 21.932 1.00 43.38 16 1.A 101 ? 1 +ATOM C CB SER 1.A 1 16 . 36.273 17.493 20.604 1.00 42.89 16 1.A 102 ? 1 +ATOM O OG SER 1.A 1 16 . 36.674 16.542 19.609 1.00 23.04 16 1.A 103 ? 1 +ATOM N N ASN 1.A 1 17 . 34.745 20.188 20.715 1.00 27.66 17 1.A 104 ? 1 +ATOM C CA ASN 1.A 1 17 . 33.932 21.241 21.295 1.00 18.71 17 1.A 105 ? 1 +ATOM C C ASN 1.A 1 17 . 32.646 20.630 21.695 1.00 33.05 17 1.A 106 ? 1 +ATOM O O ASN 1.A 1 17 . 31.931 20.035 20.833 1.00 35.62 17 1.A 107 ? 1 +ATOM C CB ASN 1.A 1 17 . 33.598 22.327 20.211 1.00 76.34 17 1.A 108 ? 1 +ATOM C CG ASN 1.A 1 17 . 34.767 23.228 19.933 1.00 63.52 17 1.A 109 ? 1 +ATOM O OD1 ASN 1.A 1 17 . 35.650 23.218 20.783 1.00 24.47 17 1.A 110 ? 1 +ATOM N ND2 ASN 1.A 1 17 . 34.864 23.979 18.812 1.00 79.14 17 1.A 111 ? 1 +ATOM N N MET 1.A 1 18 . 32.417 20.759 23.008 1.00 27.35 18 1.A 112 ? 1 +ATOM C CA MET 1.A 1 18 . 31.192 20.295 23.600 1.00 31.04 18 1.A 113 ? 1 +ATOM C C MET 1.A 1 18 . 30.518 21.397 24.338 1.00 31.05 18 1.A 114 ? 1 +ATOM O O MET 1.A 1 18 . 31.172 22.264 24.944 1.00 31.20 18 1.A 115 ? 1 +ATOM C CB MET 1.A 1 18 . 31.163 18.926 24.298 1.00 30.44 18 1.A 116 ? 1 +ATOM C CG MET 1.A 1 18 . 30.907 18.933 25.781 1.00 37.29 18 1.A 117 ? 1 +ATOM S SD MET 1.A 1 18 . 31.944 17.670 26.541 1.00 49.03 18 1.A 118 ? 1 +ATOM C CE MET 1.A 1 18 . 31.403 17.664 28.287 1.00 54.84 18 1.A 119 ? 1 +ATOM N N THR 1.A 1 19 . 29.215 21.363 24.205 1.00 23.16 19 1.A 120 ? 1 +ATOM C CA THR 1.A 1 19 . 28.365 22.289 24.825 1.00 30.49 19 1.A 121 ? 1 +ATOM C C THR 1.A 1 19 . 27.266 21.527 25.546 1.00 42.89 19 1.A 122 ? 1 +ATOM O O THR 1.A 1 19 . 26.470 20.759 24.929 1.00 28.93 19 1.A 123 ? 1 +ATOM C CB THR 1.A 1 19 . 27.809 23.252 23.769 1.00 34.09 19 1.A 124 ? 1 +ATOM O OG1 THR 1.A 1 19 . 28.724 24.287 23.656 1.00 28.91 19 1.A 125 ? 1 +ATOM C CG2 THR 1.A 1 19 . 26.411 23.813 24.104 1.00 13.58 19 1.A 126 ? 1 +ATOM N N ILE 1.A 1 20 . 27.288 21.739 26.878 1.00 44.25 20 1.A 127 ? 1 +ATOM C CA ILE 1.A 1 20 . 26.322 21.188 27.818 1.00 43.41 20 1.A 128 ? 1 +ATOM C C ILE 1.A 1 20 . 25.409 22.285 28.348 1.00 45.12 20 1.A 129 ? 1 +ATOM O O ILE 1.A 1 20 . 25.847 23.387 28.701 1.00 50.93 20 1.A 130 ? 1 +ATOM C CB ILE 1.A 1 20 . 26.962 20.664 29.104 1.00 39.25 20 1.A 131 ? 1 +ATOM C CG1 ILE 1.A 1 20 . 28.336 20.136 28.905 1.00 25.00 20 1.A 132 ? 1 +ATOM C CG2 ILE 1.A 1 20 . 26.110 19.546 29.666 1.00 12.79 20 1.A 133 ? 1 +ATOM C CD1 ILE 1.A 1 20 . 28.342 18.722 29.421 1.00 7.83 20 1.A 134 ? 1 +ATOM N N GLY 1.A 1 21 . 24.158 21.935 28.504 1.00 34.22 21 1.A 135 ? 1 +ATOM C CA GLY 1.A 1 21 . 23.199 22.808 29.117 1.00 36.86 21 1.A 136 ? 1 +ATOM C C GLY 1.A 1 21 . 23.178 22.597 30.641 1.00 44.89 21 1.A 137 ? 1 +ATOM O O GLY 1.A 1 21 . 24.080 22.072 31.295 1.00 42.18 21 1.A 138 ? 1 +ATOM N N ALA 1.A 1 22 . 22.115 22.994 31.249 1.00 50.56 22 1.A 139 ? 1 +ATOM C CA ALA 1.A 1 22 . 22.078 22.843 32.669 1.00 40.74 22 1.A 140 ? 1 +ATOM C C ALA 1.A 1 22 . 21.658 21.479 33.052 1.00 36.60 22 1.A 141 ? 1 +ATOM O O ALA 1.A 1 22 . 20.894 20.775 32.359 1.00 44.43 22 1.A 142 ? 1 +ATOM C CB ALA 1.A 1 22 . 21.062 23.793 33.265 1.00 50.98 22 1.A 143 ? 1 +ATOM N N VAL 1.A 1 23 . 22.131 21.184 34.218 1.00 30.84 23 1.A 144 ? 1 +ATOM C CA VAL 1.A 1 23 . 21.844 19.962 34.862 1.00 28.12 23 1.A 145 ? 1 +ATOM C C VAL 1.A 1 23 . 20.674 20.213 35.795 1.00 34.73 23 1.A 146 ? 1 +ATOM O O VAL 1.A 1 23 . 20.436 21.319 36.236 1.00 52.91 23 1.A 147 ? 1 +ATOM C CB VAL 1.A 1 23 . 23.144 19.401 35.520 1.00 34.02 23 1.A 148 ? 1 +ATOM C CG1 VAL 1.A 1 23 . 24.216 19.107 34.476 0.00 23.91 23 1.A 149 ? 1 +ATOM C CG2 VAL 1.A 1 23 . 23.782 20.424 36.444 1.00 43.97 23 1.A 150 ? 1 +ATOM N N ASN 1.A 1 24 . 19.960 19.167 36.106 1.00 44.36 24 1.A 151 ? 1 +ATOM C CA ASN 1.A 1 24 . 18.796 19.152 36.949 1.00 36.13 24 1.A 152 ? 1 +ATOM C C ASN 1.A 1 24 . 19.024 19.095 38.410 1.00 58.67 24 1.A 153 ? 1 +ATOM O O ASN 1.A 1 24 . 19.926 19.711 39.000 1.00 71.16 24 1.A 154 ? 1 +ATOM C CB ASN 1.A 1 24 . 18.188 17.793 36.729 1.00 25.34 24 1.A 155 ? 1 +ATOM C CG ASN 1.A 1 24 . 17.454 17.963 35.492 1.00 64.82 24 1.A 156 ? 1 +ATOM O OD1 ASN 1.A 1 24 . 17.076 16.997 34.812 1.00 39.45 24 1.A 157 ? 1 +ATOM N ND2 ASN 1.A 1 24 . 17.447 19.236 35.141 1.00 28.24 24 1.A 158 ? 1 +ATOM N N SER 1.A 1 25 . 18.081 18.289 38.927 1.00 67.50 25 1.A 159 ? 1 +ATOM C CA SER 1.A 1 25 . 17.910 17.831 40.289 1.00 69.55 25 1.A 160 ? 1 +ATOM C C SER 1.A 1 25 . 18.205 16.332 40.301 1.00 68.56 25 1.A 161 ? 1 +ATOM O O SER 1.A 1 25 . 18.700 15.790 41.298 1.00 72.16 25 1.A 162 ? 1 +ATOM C CB SER 1.A 1 25 . 16.498 18.084 40.794 0.00 68.25 25 1.A 163 ? 1 +ATOM O OG SER 1.A 1 25 . 16.014 19.313 40.290 0.00 27.99 25 1.A 164 ? 1 +ATOM N N ARG 1.A 1 26 . 17.923 15.714 39.132 1.00 63.05 26 1.A 165 ? 1 +ATOM C CA ARG 1.A 1 26 . 18.135 14.309 38.840 1.00 55.99 26 1.A 166 ? 1 +ATOM C C ARG 1.A 1 26 . 19.571 14.006 38.348 1.00 45.91 26 1.A 167 ? 1 +ATOM O O ARG 1.A 1 26 . 19.928 12.813 38.147 1.00 32.25 26 1.A 168 ? 1 +ATOM C CB ARG 1.A 1 26 . 17.075 13.799 37.876 1.00 58.10 26 1.A 169 ? 1 +ATOM C CG ARG 1.A 1 26 . 15.653 13.946 38.423 1.00 42.41 26 1.A 170 ? 1 +ATOM C CD ARG 1.A 1 26 . 14.809 12.653 38.416 1.00 29.75 26 1.A 171 ? 1 +ATOM N NE ARG 1.A 1 26 . 15.246 11.614 37.482 0.00 27.82 26 1.A 172 ? 1 +ATOM C CZ ARG 1.A 1 26 . 14.784 10.362 37.517 0.00 27.90 26 1.A 173 ? 1 +ATOM N NH1 ARG 1.A 1 26 . 13.891 9.969 38.422 0.00 28.07 26 1.A 174 ? 1 +ATOM N NH2 ARG 1.A 1 26 . 15.229 9.478 36.627 0.00 28.07 26 1.A 175 ? 1 +ATOM N N GLY 1.A 1 27 . 20.370 15.113 38.190 1.00 35.37 27 1.A 176 ? 1 +ATOM C CA GLY 1.A 1 27 . 21.756 15.093 37.761 1.00 32.63 27 1.A 177 ? 1 +ATOM C C GLY 1.A 1 27 . 21.964 15.155 36.233 1.00 37.05 27 1.A 178 ? 1 +ATOM O O GLY 1.A 1 27 . 23.098 15.335 35.783 1.00 25.59 27 1.A 179 ? 1 +ATOM N N GLU 1.A 1 28 . 20.858 14.972 35.474 1.00 35.23 28 1.A 180 ? 1 +ATOM C CA GLU 1.A 1 28 . 20.772 14.954 34.020 1.00 34.21 28 1.A 181 ? 1 +ATOM C C GLU 1.A 1 28 . 21.077 16.262 33.308 1.00 38.02 28 1.A 182 ? 1 +ATOM O O GLU 1.A 1 28 . 20.659 17.323 33.693 1.00 35.38 28 1.A 183 ? 1 +ATOM C CB GLU 1.A 1 28 . 19.355 14.610 33.596 1.00 18.79 28 1.A 184 ? 1 +ATOM C CG GLU 1.A 1 28 . 18.604 13.738 34.602 1.00 90.00 28 1.A 185 ? 1 +ATOM C CD GLU 1.A 1 28 . 17.162 13.556 34.224 1.00 90.00 28 1.A 186 ? 1 +ATOM O OE1 GLU 1.A 1 28 . 16.830 13.133 33.136 1.00 84.57 28 1.A 187 ? 1 +ATOM O OE2 GLU 1.A 1 28 . 16.311 13.876 35.186 1.00 78.48 28 1.A 188 ? 1 +ATOM N N PHE 1.A 1 29 . 21.732 16.141 32.176 1.00 46.93 29 1.A 189 ? 1 +ATOM C CA PHE 1.A 1 29 . 22.062 17.271 31.342 1.00 40.43 29 1.A 190 ? 1 +ATOM C C PHE 1.A 1 29 . 21.998 16.831 29.892 1.00 45.92 29 1.A 191 ? 1 +ATOM O O PHE 1.A 1 29 . 21.853 15.637 29.598 1.00 42.37 29 1.A 192 ? 1 +ATOM C CB PHE 1.A 1 29 . 23.434 17.882 31.694 0.00 37.38 29 1.A 193 ? 1 +ATOM C CG PHE 1.A 1 29 . 24.598 16.926 31.911 1.00 72.63 29 1.A 194 ? 1 +ATOM C CD1 PHE 1.A 1 29 . 25.377 16.459 30.849 1.00 68.22 29 1.A 195 ? 1 +ATOM C CD2 PHE 1.A 1 29 . 25.007 16.558 33.199 1.00 72.02 29 1.A 196 ? 1 +ATOM C CE1 PHE 1.A 1 29 . 26.482 15.641 31.066 1.00 60.38 29 1.A 197 ? 1 +ATOM C CE2 PHE 1.A 1 29 . 26.110 15.749 33.443 1.00 60.35 29 1.A 198 ? 1 +ATOM C CZ PHE 1.A 1 29 . 26.870 15.295 32.363 1.00 53.98 29 1.A 199 ? 1 +ATOM N N THR 1.A 1 30 . 22.104 17.807 28.996 1.00 53.25 30 1.A 200 ? 1 +ATOM C CA THR 1.A 1 30 . 22.155 17.563 27.568 1.00 32.72 30 1.A 201 ? 1 +ATOM C C THR 1.A 1 30 . 23.153 18.444 26.862 1.00 27.82 30 1.A 202 ? 1 +ATOM O O THR 1.A 1 30 . 23.785 19.338 27.455 1.00 36.27 30 1.A 203 ? 1 +ATOM C CB THR 1.A 1 30 . 20.828 17.421 26.879 1.00 24.88 30 1.A 204 ? 1 +ATOM O OG1 THR 1.A 1 30 . 20.138 18.640 27.001 1.00 78.42 30 1.A 205 ? 1 +ATOM C CG2 THR 1.A 1 30 . 20.058 16.312 27.575 1.00 73.19 30 1.A 206 ? 1 +ATOM N N GLY 1.A 1 31 . 23.406 18.156 25.606 1.00 29.88 31 1.A 207 ? 1 +ATOM C CA GLY 1.A 1 31 . 24.432 18.956 24.967 1.00 24.30 31 1.A 208 ? 1 +ATOM C C GLY 1.A 1 31 . 24.732 18.480 23.579 1.00 26.94 31 1.A 209 ? 1 +ATOM O O GLY 1.A 1 31 . 23.953 17.718 22.995 1.00 20.91 31 1.A 210 ? 1 +ATOM N N THR 1.A 1 32 . 25.829 19.034 23.039 1.00 34.95 32 1.A 211 ? 1 +ATOM C CA THR 1.A 1 32 . 26.255 18.761 21.668 1.00 28.62 32 1.A 212 ? 1 +ATOM C C THR 1.A 1 32 . 27.732 18.725 21.547 1.00 25.90 32 1.A 213 ? 1 +ATOM O O THR 1.A 1 32 . 28.412 19.524 22.173 1.00 28.48 32 1.A 214 ? 1 +ATOM C CB THR 1.A 1 32 . 25.671 19.714 20.627 1.00 20.36 32 1.A 215 ? 1 +ATOM O OG1 THR 1.A 1 32 . 26.410 20.957 20.563 1.00 18.82 32 1.A 216 ? 1 +ATOM C CG2 THR 1.A 1 32 . 24.173 19.874 20.901 1.00 4.00 32 1.A 217 ? 1 +ATOM N N TYR 1.A 1 33 . 28.188 17.767 20.747 1.00 23.41 33 1.A 218 ? 1 +ATOM C CA TYR 1.A 1 33 . 29.593 17.508 20.582 1.00 33.40 33 1.A 219 ? 1 +ATOM C C TYR 1.A 1 33 . 30.017 17.825 19.206 1.00 27.52 33 1.A 220 ? 1 +ATOM O O TYR 1.A 1 33 . 29.236 17.568 18.306 1.00 26.44 33 1.A 221 ? 1 +ATOM C CB TYR 1.A 1 33 . 29.937 16.028 20.866 1.00 40.37 33 1.A 222 ? 1 +ATOM C CG TYR 1.A 1 33 . 31.355 15.789 21.344 1.00 20.90 33 1.A 223 ? 1 +ATOM C CD1 TYR 1.A 1 33 . 31.642 15.815 22.704 1.00 12.90 33 1.A 224 ? 1 +ATOM C CD2 TYR 1.A 1 33 . 32.401 15.536 20.451 1.00 18.25 33 1.A 225 ? 1 +ATOM C CE1 TYR 1.A 1 33 . 32.919 15.514 23.173 1.00 7.61 33 1.A 226 ? 1 +ATOM C CE2 TYR 1.A 1 33 . 33.700 15.295 20.899 1.00 6.81 33 1.A 227 ? 1 +ATOM C CZ TYR 1.A 1 33 . 33.956 15.329 22.271 1.00 12.27 33 1.A 228 ? 1 +ATOM O OH TYR 1.A 1 33 . 35.210 15.145 22.777 1.00 27.87 33 1.A 229 ? 1 +ATOM N N THR 1.A 1 34 . 31.219 18.423 19.088 1.00 18.97 34 1.A 230 ? 1 +ATOM C CA THR 1.A 1 34 . 31.777 18.744 17.808 1.00 37.63 34 1.A 231 ? 1 +ATOM C C THR 1.A 1 34 . 33.123 18.139 17.853 1.00 32.92 34 1.A 232 ? 1 +ATOM O O THR 1.A 1 34 . 33.996 18.732 18.421 1.00 37.81 34 1.A 233 ? 1 +ATOM C CB THR 1.A 1 34 . 31.861 20.261 17.352 1.00 53.98 34 1.A 234 ? 1 +ATOM O OG1 THR 1.A 1 34 . 30.814 21.090 17.857 1.00 30.23 34 1.A 235 ? 1 +ATOM C CG2 THR 1.A 1 34 . 31.822 20.386 15.821 1.00 13.81 34 1.A 236 ? 1 +ATOM N N THR 1.A 1 35 . 33.240 16.922 17.354 1.00 21.21 35 1.A 237 ? 1 +ATOM C CA THR 1.A 1 35 . 34.502 16.275 17.337 1.00 11.82 35 1.A 238 ? 1 +ATOM C C THR 1.A 1 35 . 35.327 16.792 16.160 1.00 19.27 35 1.A 239 ? 1 +ATOM O O THR 1.A 1 35 . 34.828 16.995 15.056 1.00 40.92 35 1.A 240 ? 1 +ATOM C CB THR 1.A 1 35 . 34.347 14.779 17.164 1.00 4.00 35 1.A 241 ? 1 +ATOM O OG1 THR 1.A 1 35 . 35.650 14.258 17.399 1.00 4.00 35 1.A 242 ? 1 +ATOM C CG2 THR 1.A 1 35 . 33.945 14.544 15.697 1.00 12.19 35 1.A 243 ? 1 +ATOM N N ALA 1.A 1 36 . 36.599 16.902 16.399 1.00 14.34 36 1.A 244 ? 1 +ATOM C CA ALA 1.A 1 36 . 37.624 17.390 15.492 1.00 19.45 36 1.A 245 ? 1 +ATOM C C ALA 1.A 1 36 . 38.440 16.302 14.826 1.00 23.12 36 1.A 246 ? 1 +ATOM O O ALA 1.A 1 36 . 39.322 16.601 14.019 1.00 25.51 36 1.A 247 ? 1 +ATOM C CB ALA 1.A 1 36 . 38.637 18.238 16.239 1.00 8.83 36 1.A 248 ? 1 +ATOM N N VAL 1.A 1 37 . 38.206 15.073 15.242 1.00 20.99 37 1.A 249 ? 1 +ATOM C CA VAL 1.A 1 37 . 38.824 13.889 14.672 1.00 8.49 37 1.A 250 ? 1 +ATOM C C VAL 1.A 1 37 . 37.718 12.865 14.644 1.00 19.07 37 1.A 251 ? 1 +ATOM O O VAL 1.A 1 37 . 36.697 13.029 15.329 1.00 17.17 37 1.A 252 ? 1 +ATOM C CB VAL 1.A 1 37 . 40.002 13.366 15.436 1.00 13.56 37 1.A 253 ? 1 +ATOM C CG1 VAL 1.A 1 37 . 41.047 14.437 15.526 1.00 5.02 37 1.A 254 ? 1 +ATOM C CG2 VAL 1.A 1 37 . 39.533 13.060 16.836 1.00 6.38 37 1.A 255 ? 1 +ATOM N N THR 1.A 1 38 . 37.881 11.896 13.753 1.00 29.51 38 1.A 256 ? 1 +ATOM C CA THR 1.A 1 38 . 36.933 10.807 13.532 1.00 26.88 38 1.A 257 ? 1 +ATOM C C THR 1.A 1 38 . 37.731 9.600 13.180 1.00 15.83 38 1.A 258 ? 1 +ATOM O O THR 1.A 1 38 . 38.907 9.686 12.906 1.00 17.89 38 1.A 259 ? 1 +ATOM C CB THR 1.A 1 38 . 35.985 11.088 12.372 1.00 25.62 38 1.A 260 ? 1 +ATOM O OG1 THR 1.A 1 38 . 36.778 11.580 11.317 1.00 54.65 38 1.A 261 ? 1 +ATOM C CG2 THR 1.A 1 38 . 34.982 12.156 12.786 0.00 53.51 38 1.A 262 ? 1 +ATOM N N ALA 1.A 1 39 . 37.111 8.478 13.265 1.00 19.18 39 1.A 263 ? 1 +ATOM C CA ALA 1.A 1 39 . 37.783 7.226 12.991 1.00 19.26 39 1.A 264 ? 1 +ATOM C C ALA 1.A 1 39 . 37.086 6.699 11.793 1.00 28.70 39 1.A 265 ? 1 +ATOM O O ALA 1.A 1 39 . 37.567 5.834 11.124 1.00 43.43 39 1.A 266 ? 1 +ATOM C CB ALA 1.A 1 39 . 37.639 6.267 14.178 1.00 13.23 39 1.A 267 ? 1 +ATOM N N THR 1.A 1 40 . 35.919 7.280 11.581 1.00 26.99 40 1.A 268 ? 1 +ATOM C CA THR 1.A 1 40 . 35.055 7.048 10.473 1.00 14.91 40 1.A 269 ? 1 +ATOM C C THR 1.A 1 40 . 35.435 7.945 9.301 1.00 30.80 40 1.A 270 ? 1 +ATOM O O THR 1.A 1 40 . 35.949 9.055 9.427 1.00 38.59 40 1.A 271 ? 1 +ATOM C CB THR 1.A 1 40 . 33.682 7.445 10.920 1.00 12.21 40 1.A 272 ? 1 +ATOM O OG1 THR 1.A 1 40 . 32.892 6.293 10.809 1.00 51.26 40 1.A 273 ? 1 +ATOM C CG2 THR 1.A 1 40 . 33.154 8.605 10.089 1.00 33.17 40 1.A 274 ? 1 +ATOM N N SER 1.A 1 41 . 35.239 7.476 8.116 1.00 40.52 41 1.A 275 ? 1 +ATOM C CA SER 1.A 1 41 . 35.633 8.338 7.027 1.00 42.51 41 1.A 276 ? 1 +ATOM C C SER 1.A 1 41 . 34.412 9.064 6.590 1.00 43.54 41 1.A 277 ? 1 +ATOM O O SER 1.A 1 41 . 33.921 8.782 5.506 1.00 58.87 41 1.A 278 ? 1 +ATOM C CB SER 1.A 1 41 . 36.123 7.510 5.866 1.00 35.29 41 1.A 279 ? 1 +ATOM O OG SER 1.A 1 41 . 35.189 6.460 5.639 1.00 31.19 41 1.A 280 ? 1 +ATOM N N ASN 1.A 1 42 . 33.854 9.924 7.455 1.00 26.21 42 1.A 281 ? 1 +ATOM C CA ASN 1.A 1 42 . 32.615 10.647 7.090 1.00 18.49 42 1.A 282 ? 1 +ATOM C C ASN 1.A 1 42 . 32.576 12.111 7.476 1.00 26.16 42 1.A 283 ? 1 +ATOM O O ASN 1.A 1 42 . 33.190 12.485 8.434 1.00 43.88 42 1.A 284 ? 1 +ATOM C CB ASN 1.A 1 42 . 31.343 9.906 7.474 1.00 22.74 42 1.A 285 ? 1 +ATOM C CG ASN 1.A 1 42 . 30.246 9.841 6.396 1.00 90.00 42 1.A 286 ? 1 +ATOM O OD1 ASN 1.A 1 42 . 30.078 8.786 5.733 1.00 80.99 42 1.A 287 ? 1 +ATOM N ND2 ASN 1.A 1 42 . 29.396 10.891 6.330 1.00 78.81 42 1.A 288 ? 1 +ATOM N N GLU 1.A 1 43 . 31.930 12.979 6.711 1.00 30.46 43 1.A 289 ? 1 +ATOM C CA GLU 1.A 1 43 . 31.988 14.357 7.120 1.00 32.95 43 1.A 290 ? 1 +ATOM C C GLU 1.A 1 43 . 31.354 14.519 8.476 1.00 35.89 43 1.A 291 ? 1 +ATOM O O GLU 1.A 1 43 . 30.210 14.159 8.731 1.00 45.28 43 1.A 292 ? 1 +ATOM C CB GLU 1.A 1 43 . 31.577 15.406 6.083 1.00 30.59 43 1.A 293 ? 1 +ATOM C CG GLU 1.A 1 43 . 30.161 15.979 6.335 1.00 81.68 43 1.A 294 ? 1 +ATOM C CD GLU 1.A 1 43 . 30.083 17.472 6.200 1.00 82.73 43 1.A 295 ? 1 +ATOM O OE1 GLU 1.A 1 43 . 31.261 18.056 6.274 1.00 63.15 43 1.A 296 ? 1 +ATOM O OE2 GLU 1.A 1 43 . 29.035 18.078 6.069 0.00 57.05 43 1.A 297 ? 1 +ATOM N N ILE 1.A 1 44 . 32.195 14.984 9.360 1.00 30.16 44 1.A 298 ? 1 +ATOM C CA ILE 1.A 1 44 . 31.916 15.196 10.754 1.00 29.20 44 1.A 299 ? 1 +ATOM C C ILE 1.A 1 44 . 30.752 16.097 10.955 1.00 33.24 44 1.A 300 ? 1 +ATOM O O ILE 1.A 1 44 . 30.698 17.158 10.395 1.00 35.14 44 1.A 301 ? 1 +ATOM C CB ILE 1.A 1 44 . 33.115 15.918 11.410 1.00 39.85 44 1.A 302 ? 1 +ATOM C CG1 ILE 1.A 1 44 . 34.314 15.002 11.783 1.00 9.06 44 1.A 303 ? 1 +ATOM C CG2 ILE 1.A 1 44 . 32.642 16.736 12.613 1.00 8.47 44 1.A 304 ? 1 +ATOM C CD1 ILE 1.A 1 44 . 35.701 15.504 11.346 1.00 34.88 44 1.A 305 ? 1 +ATOM N N LYS 1.A 1 45 . 29.859 15.740 11.840 1.00 46.55 45 1.A 306 ? 1 +ATOM C CA LYS 1.A 1 45 . 28.819 16.690 12.125 1.00 42.19 45 1.A 307 ? 1 +ATOM C C LYS 1.A 1 45 . 28.331 16.704 13.587 1.00 38.45 45 1.A 308 ? 1 +ATOM O O LYS 1.A 1 45 . 28.090 15.669 14.196 1.00 44.37 45 1.A 309 ? 1 +ATOM C CB LYS 1.A 1 45 . 27.709 16.631 11.126 1.00 37.89 45 1.A 310 ? 1 +ATOM C CG LYS 1.A 1 45 . 26.823 15.431 11.376 1.00 42.51 45 1.A 311 ? 1 +ATOM C CD LYS 1.A 1 45 . 25.751 15.267 10.326 0.00 90.00 45 1.A 312 ? 1 +ATOM C CE LYS 1.A 1 45 . 24.544 16.139 10.607 0.00 27.99 45 1.A 313 ? 1 +ATOM N NZ LYS 1.A 1 45 . 23.287 15.536 10.147 0.00 27.99 45 1.A 314 ? 1 +ATOM N N GLU 1.A 1 46 . 28.214 17.915 14.119 1.00 36.87 46 1.A 315 ? 1 +ATOM C CA GLU 1.A 1 46 . 27.703 18.202 15.444 1.00 32.94 46 1.A 316 ? 1 +ATOM C C GLU 1.A 1 46 . 26.603 17.268 15.865 1.00 36.48 46 1.A 317 ? 1 +ATOM O O GLU 1.A 1 46 . 25.507 17.293 15.318 1.00 32.91 46 1.A 318 ? 1 +ATOM C CB GLU 1.A 1 46 . 27.132 19.614 15.480 1.00 22.13 46 1.A 319 ? 1 +ATOM C CG GLU 1.A 1 46 . 27.051 20.206 16.896 1.00 71.85 46 1.A 320 ? 1 +ATOM C CD GLU 1.A 1 46 . 25.843 21.083 17.052 1.00 48.06 46 1.A 321 ? 1 +ATOM O OE1 GLU 1.A 1 46 . 24.712 20.676 16.883 1.00 77.95 46 1.A 322 ? 1 +ATOM O OE2 GLU 1.A 1 46 . 26.137 22.340 17.255 1.00 72.84 46 1.A 323 ? 1 +ATOM N N SER 1.A 1 47 . 26.943 16.452 16.875 1.00 48.58 47 1.A 324 ? 1 +ATOM C CA SER 1.A 1 47 . 26.081 15.443 17.501 1.00 32.61 47 1.A 325 ? 1 +ATOM C C SER 1.A 1 47 . 25.717 15.770 18.968 1.00 32.78 47 1.A 326 ? 1 +ATOM O O SER 1.A 1 47 . 26.391 16.494 19.734 1.00 24.10 47 1.A 327 ? 1 +ATOM C CB SER 1.A 1 47 . 26.648 14.032 17.402 1.00 7.77 47 1.A 328 ? 1 +ATOM O OG SER 1.A 1 47 . 27.504 13.887 16.285 1.00 47.59 47 1.A 329 ? 1 +ATOM N N PRO 1.A 1 48 . 24.629 15.169 19.342 1.00 30.59 48 1.A 330 ? 1 +ATOM C CA PRO 1.A 1 48 . 24.019 15.270 20.650 1.00 36.20 48 1.A 331 ? 1 +ATOM C C PRO 1.A 1 48 . 24.595 14.275 21.657 1.00 39.73 48 1.A 332 ? 1 +ATOM O O PRO 1.A 1 48 . 24.809 13.087 21.333 1.00 37.42 48 1.A 333 ? 1 +ATOM C CB PRO 1.A 1 48 . 22.563 14.855 20.406 1.00 37.43 48 1.A 334 ? 1 +ATOM C CG PRO 1.A 1 48 . 22.458 14.302 18.990 1.00 29.77 48 1.A 335 ? 1 +ATOM C CD PRO 1.A 1 48 . 23.844 14.385 18.371 1.00 25.08 48 1.A 336 ? 1 +ATOM N N LEU 1.A 1 49 . 24.784 14.767 22.898 1.00 40.39 49 1.A 337 ? 1 +ATOM C CA LEU 1.A 1 49 . 25.306 13.981 24.011 1.00 26.16 49 1.A 338 ? 1 +ATOM C C LEU 1.A 1 49 . 24.337 14.101 25.119 1.00 27.17 49 1.A 339 ? 1 +ATOM O O LEU 1.A 1 49 . 23.920 15.188 25.401 1.00 42.61 49 1.A 340 ? 1 +ATOM C CB LEU 1.A 1 49 . 26.673 14.514 24.517 1.00 12.40 49 1.A 341 ? 1 +ATOM C CG LEU 1.A 1 49 . 26.565 15.936 25.010 1.00 6.27 49 1.A 342 ? 1 +ATOM C CD1 LEU 1.A 1 49 . 26.295 15.864 26.507 1.00 8.53 49 1.A 343 ? 1 +ATOM C CD2 LEU 1.A 1 49 . 27.872 16.703 24.798 1.00 9.34 49 1.A 344 ? 1 +ATOM N N HIS 1.A 1 50 . 24.039 13.003 25.755 1.00 28.41 50 1.A 345 ? 1 +ATOM C CA HIS 1.A 1 50 . 23.114 12.868 26.891 1.00 16.79 50 1.A 346 ? 1 +ATOM C C HIS 1.A 1 50 . 23.830 12.155 28.049 1.00 27.59 50 1.A 347 ? 1 +ATOM O O HIS 1.A 1 50 . 24.358 11.011 27.956 1.00 21.73 50 1.A 348 ? 1 +ATOM C CB HIS 1.A 1 50 . 21.907 12.058 26.352 1.00 5.50 50 1.A 349 ? 1 +ATOM C CG HIS 1.A 1 50 . 20.640 11.739 27.057 1.00 79.60 50 1.A 350 ? 1 +ATOM N ND1 HIS 1.A 1 50 . 19.596 12.637 27.117 1.00 87.03 50 1.A 351 ? 1 +ATOM C CD2 HIS 1.A 1 50 . 20.183 10.529 27.493 1.00 80.01 50 1.A 352 ? 1 +ATOM C CE1 HIS 1.A 1 50 . 18.582 11.994 27.715 1.00 90.00 50 1.A 353 ? 1 +ATOM N NE2 HIS 1.A 1 50 . 18.903 10.720 27.928 1.00 85.46 50 1.A 354 ? 1 +ATOM N N GLY 1.A 1 51 . 23.841 12.859 29.164 1.00 34.35 51 1.A 355 ? 1 +ATOM C CA GLY 1.A 1 51 . 24.463 12.321 30.331 1.00 34.63 51 1.A 356 ? 1 +ATOM C C GLY 1.A 1 51 . 23.747 12.575 31.659 1.00 36.50 51 1.A 357 ? 1 +ATOM O O GLY 1.A 1 51 . 22.532 12.812 31.836 1.00 32.32 51 1.A 358 ? 1 +ATOM N N THR 1.A 1 52 . 24.578 12.542 32.630 1.00 30.93 52 1.A 359 ? 1 +ATOM C CA THR 1.A 1 52 . 24.099 12.715 33.913 1.00 32.62 52 1.A 360 ? 1 +ATOM C C THR 1.A 1 52 . 25.263 13.000 34.793 1.00 35.64 52 1.A 361 ? 1 +ATOM O O THR 1.A 1 52 . 26.393 12.628 34.496 1.00 33.11 52 1.A 362 ? 1 +ATOM C CB THR 1.A 1 52 . 23.470 11.430 34.340 1.00 33.52 52 1.A 363 ? 1 +ATOM O OG1 THR 1.A 1 52 . 22.574 11.750 35.367 1.00 46.32 52 1.A 364 ? 1 +ATOM C CG2 THR 1.A 1 52 . 24.594 10.601 34.909 1.00 21.66 52 1.A 365 ? 1 +ATOM N N GLU 1.A 1 53 . 24.979 13.751 35.835 1.00 40.24 53 1.A 366 ? 1 +ATOM C CA GLU 1.A 1 53 . 26.016 14.135 36.737 1.00 39.76 53 1.A 367 ? 1 +ATOM C C GLU 1.A 1 53 . 25.669 13.643 38.109 1.00 45.20 53 1.A 368 ? 1 +ATOM O O GLU 1.A 1 53 . 24.475 13.536 38.434 1.00 51.01 53 1.A 369 ? 1 +ATOM C CB GLU 1.A 1 53 . 26.188 15.635 36.706 1.00 22.16 53 1.A 370 ? 1 +ATOM C CG GLU 1.A 1 53 . 27.401 16.085 37.504 1.00 24.10 53 1.A 371 ? 1 +ATOM C CD GLU 1.A 1 53 . 27.177 17.475 38.006 1.00 52.60 53 1.A 372 ? 1 +ATOM O OE1 GLU 1.A 1 53 . 26.523 17.448 39.130 1.00 86.88 53 1.A 373 ? 1 +ATOM O OE2 GLU 1.A 1 53 . 27.461 18.500 37.393 1.00 77.66 53 1.A 374 ? 1 +ATOM N N ASN 1.A 1 54 . 26.697 13.296 38.888 1.00 34.93 54 1.A 375 ? 1 +ATOM C CA ASN 1.A 1 54 . 26.442 12.777 40.215 1.00 29.44 54 1.A 376 ? 1 +ATOM C C ASN 1.A 1 54 . 26.203 13.854 41.268 1.00 45.33 54 1.A 377 ? 1 +ATOM O O ASN 1.A 1 54 . 26.877 14.911 41.323 1.00 39.05 54 1.A 378 ? 1 +ATOM C CB ASN 1.A 1 54 . 27.407 11.704 40.643 1.00 21.41 54 1.A 379 ? 1 +ATOM C CG ASN 1.A 1 54 . 27.088 11.251 42.013 1.00 23.92 54 1.A 380 ? 1 +ATOM O OD1 ASN 1.A 1 54 . 25.920 11.031 42.327 1.00 64.71 54 1.A 381 ? 1 +ATOM N ND2 ASN 1.A 1 54 . 28.101 11.281 42.862 1.00 60.14 54 1.A 382 ? 1 +ATOM N N THR 1.A 1 55 . 25.148 13.584 42.057 1.00 55.86 55 1.A 383 ? 1 +ATOM C CA THR 1.A 1 55 . 24.623 14.491 43.068 1.00 49.79 55 1.A 384 ? 1 +ATOM C C THR 1.A 1 55 . 24.840 13.979 44.458 1.00 47.64 55 1.A 385 ? 1 +ATOM O O THR 1.A 1 55 . 24.716 14.720 45.430 0.00 45.23 55 1.A 386 ? 1 +ATOM C CB THR 1.A 1 55 . 23.124 14.670 42.830 1.00 45.37 55 1.A 387 ? 1 +ATOM O OG1 THR 1.A 1 55 . 22.579 13.503 42.254 1.00 63.41 55 1.A 388 ? 1 +ATOM C CG2 THR 1.A 1 55 . 22.883 15.836 41.883 1.00 69.99 55 1.A 389 ? 1 +ATOM N N ILE 1.A 1 56 . 25.156 12.682 44.523 1.00 51.11 56 1.A 390 ? 1 +ATOM C CA ILE 1.A 1 56 . 25.411 12.002 45.786 1.00 45.94 56 1.A 391 ? 1 +ATOM C C ILE 1.A 1 56 . 26.349 12.818 46.621 1.00 45.68 56 1.A 392 ? 1 +ATOM O O ILE 1.A 1 56 . 27.572 12.709 46.540 0.00 41.19 56 1.A 393 ? 1 +ATOM C CB ILE 1.A 1 56 . 25.812 10.536 45.636 1.00 45.81 56 1.A 394 ? 1 +ATOM C CG1 ILE 1.A 1 56 . 24.573 9.679 45.593 1.00 13.25 56 1.A 395 ? 1 +ATOM C CG2 ILE 1.A 1 56 . 26.726 10.050 46.747 1.00 28.39 56 1.A 396 ? 1 +ATOM C CD1 ILE 1.A 1 56 . 24.009 9.534 44.182 0.00 27.99 56 1.A 397 ? 1 +ATOM N N ASN 1.A 1 57 . 25.713 13.669 47.419 1.00 60.89 57 1.A 398 ? 1 +ATOM C CA ASN 1.A 1 57 . 26.406 14.590 48.294 1.00 79.15 57 1.A 399 ? 1 +ATOM C C ASN 1.A 1 57 . 26.938 15.749 47.500 1.00 80.80 57 1.A 400 ? 1 +ATOM O O ASN 1.A 1 57 . 27.571 15.554 46.467 0.00 78.78 57 1.A 401 ? 1 +ATOM C CB ASN 1.A 1 57 . 27.589 13.942 49.045 1.00 84.60 57 1.A 402 ? 1 +ATOM C CG ASN 1.A 1 57 . 27.255 12.556 49.550 1.00 90.00 57 1.A 403 ? 1 +ATOM O OD1 ASN 1.A 1 57 . 28.110 11.862 50.098 1.00 69.65 57 1.A 404 ? 1 +ATOM N ND2 ASN 1.A 1 57 . 26.008 12.141 49.357 0.00 67.46 57 1.A 405 ? 1 +ATOM N N LYS 1.A 1 58 . 26.681 16.947 47.987 1.00 76.27 58 1.A 406 ? 1 +ATOM C CA LYS 1.A 1 58 . 27.197 18.107 47.330 1.00 71.68 58 1.A 407 ? 1 +ATOM C C LYS 1.A 1 58 . 28.727 18.044 47.288 1.00 73.43 58 1.A 408 ? 1 +ATOM O O LYS 1.A 1 58 . 29.427 18.593 48.140 0.00 70.94 58 1.A 409 ? 1 +ATOM C CB LYS 1.A 1 58 . 26.691 19.391 47.976 1.00 77.28 58 1.A 410 ? 1 +ATOM C CG LYS 1.A 1 58 . 27.588 20.605 47.768 1.00 90.00 58 1.A 411 ? 1 +ATOM C CD LYS 1.A 1 58 . 27.271 21.755 48.709 0.00 90.00 58 1.A 412 ? 1 +ATOM C CE LYS 1.A 1 58 . 27.816 23.085 48.216 0.00 89.43 58 1.A 413 ? 1 +ATOM N NZ LYS 1.A 1 58 . 26.781 23.947 47.630 0.00 27.99 58 1.A 414 ? 1 +ATOM N N ARG 1.A 1 59 . 29.236 17.332 46.276 1.00 75.47 59 1.A 415 ? 1 +ATOM C CA ARG 1.A 1 59 . 30.653 17.207 46.052 1.00 67.45 59 1.A 416 ? 1 +ATOM C C ARG 1.A 1 59 . 31.067 18.341 45.145 1.00 57.92 59 1.A 417 ? 1 +ATOM O O ARG 1.A 1 59 . 30.485 18.556 44.092 1.00 66.65 59 1.A 418 ? 1 +ATOM C CB ARG 1.A 1 59 . 31.050 15.835 45.489 1.00 70.88 59 1.A 419 ? 1 +ATOM C CG ARG 1.A 1 59 . 30.658 14.660 46.388 1.00 56.53 59 1.A 420 ? 1 +ATOM C CD ARG 1.A 1 59 . 31.641 14.374 47.544 1.00 82.96 59 1.A 421 ? 1 +ATOM N NE ARG 1.A 1 59 . 32.493 15.508 47.956 1.00 79.73 59 1.A 422 ? 1 +ATOM C CZ ARG 1.A 1 59 . 33.832 15.486 47.965 1.00 77.21 59 1.A 423 ? 1 +ATOM N NH1 ARG 1.A 1 59 . 34.523 14.416 47.590 0.00 75.57 59 1.A 424 ? 1 +ATOM N NH2 ARG 1.A 1 59 . 34.495 16.573 48.361 0.00 75.57 59 1.A 425 ? 1 +ATOM N N THR 1.A 1 60 . 32.028 19.112 45.573 1.00 51.66 60 1.A 426 ? 1 +ATOM C CA THR 1.A 1 60 . 32.458 20.204 44.751 1.00 54.74 60 1.A 427 ? 1 +ATOM C C THR 1.A 1 60 . 33.185 19.639 43.525 1.00 47.12 60 1.A 428 ? 1 +ATOM O O THR 1.A 1 60 . 33.589 20.370 42.622 0.00 46.06 60 1.A 429 ? 1 +ATOM C CB THR 1.A 1 60 . 33.308 21.149 45.606 1.00 62.81 60 1.A 430 ? 1 +ATOM O OG1 THR 1.A 1 60 . 34.632 21.195 45.111 0.00 45.52 60 1.A 431 ? 1 +ATOM C CG2 THR 1.A 1 60 . 33.305 20.631 47.042 1.00 45.62 60 1.A 432 ? 1 +ATOM N N GLN 1.A 1 61 . 33.327 18.287 43.524 1.00 35.94 61 1.A 433 ? 1 +ATOM C CA GLN 1.A 1 61 . 33.973 17.599 42.442 1.00 24.84 61 1.A 434 ? 1 +ATOM C C GLN 1.A 1 61 . 33.366 16.264 42.107 1.00 26.06 61 1.A 435 ? 1 +ATOM O O GLN 1.A 1 61 . 33.985 15.198 42.303 1.00 23.89 61 1.A 436 ? 1 +ATOM C CB GLN 1.A 1 61 . 35.433 17.391 42.741 1.00 13.87 61 1.A 437 ? 1 +ATOM C CG GLN 1.A 1 61 . 36.143 18.705 42.933 1.00 4.00 61 1.A 438 ? 1 +ATOM C CD GLN 1.A 1 61 . 37.569 18.390 43.291 1.00 4.79 61 1.A 439 ? 1 +ATOM O OE1 GLN 1.A 1 61 . 38.482 19.112 42.905 1.00 52.15 61 1.A 440 ? 1 +ATOM N NE2 GLN 1.A 1 61 . 37.766 17.313 44.043 1.00 46.61 61 1.A 441 ? 1 +ATOM N N PRO 1.A 1 62 . 32.218 16.360 41.476 1.00 22.10 62 1.A 442 ? 1 +ATOM C CA PRO 1.A 1 62 . 31.404 15.227 41.039 1.00 35.43 62 1.A 443 ? 1 +ATOM C C PRO 1.A 1 62 . 31.961 14.388 39.900 1.00 37.88 62 1.A 444 ? 1 +ATOM O O PRO 1.A 1 62 . 32.848 14.773 39.115 1.00 41.16 62 1.A 445 ? 1 +ATOM C CB PRO 1.A 1 62 . 30.136 15.841 40.465 1.00 21.54 62 1.A 446 ? 1 +ATOM C CG PRO 1.A 1 62 . 30.633 17.178 39.967 1.00 16.22 62 1.A 447 ? 1 +ATOM C CD PRO 1.A 1 62 . 31.992 17.501 40.606 1.00 4.00 62 1.A 448 ? 1 +ATOM N N THR 1.A 1 63 . 31.324 13.231 39.833 1.00 32.42 63 1.A 449 ? 1 +ATOM C CA THR 1.A 1 63 . 31.537 12.260 38.810 1.00 28.77 63 1.A 450 ? 1 +ATOM C C THR 1.A 1 63 . 30.452 12.434 37.736 1.00 34.32 63 1.A 451 ? 1 +ATOM O O THR 1.A 1 63 . 29.311 12.812 38.011 1.00 40.98 63 1.A 452 ? 1 +ATOM C CB THR 1.A 1 63 . 31.668 10.821 39.357 1.00 8.44 63 1.A 453 ? 1 +ATOM O OG1 THR 1.A 1 63 . 30.469 10.331 39.864 1.00 62.84 63 1.A 454 ? 1 +ATOM C CG2 THR 1.A 1 63 . 32.716 10.770 40.454 1.00 63.96 63 1.A 455 ? 1 +ATOM N N PHE 1.A 1 64 . 30.846 12.261 36.501 1.00 29.31 64 1.A 456 ? 1 +ATOM C CA PHE 1.A 1 64 . 29.941 12.440 35.419 1.00 19.28 64 1.A 457 ? 1 +ATOM C C PHE 1.A 1 64 . 30.218 11.427 34.315 1.00 20.21 64 1.A 458 ? 1 +ATOM O O PHE 1.A 1 64 . 31.261 10.766 34.230 1.00 14.17 64 1.A 459 ? 1 +ATOM C CB PHE 1.A 1 64 . 30.087 13.880 34.936 1.00 22.94 64 1.A 460 ? 1 +ATOM C CG PHE 1.A 1 64 . 31.377 14.140 34.184 1.00 31.23 64 1.A 461 ? 1 +ATOM C CD1 PHE 1.A 1 64 . 31.529 13.776 32.848 1.00 41.00 64 1.A 462 ? 1 +ATOM C CD2 PHE 1.A 1 64 . 32.465 14.768 34.792 1.00 34.03 64 1.A 463 ? 1 +ATOM C CE1 PHE 1.A 1 64 . 32.728 14.029 32.168 1.00 45.39 64 1.A 464 ? 1 +ATOM C CE2 PHE 1.A 1 64 . 33.673 15.038 34.131 1.00 17.74 64 1.A 465 ? 1 +ATOM C CZ PHE 1.A 1 64 . 33.798 14.680 32.790 1.00 24.98 64 1.A 466 ? 1 +ATOM N N GLY 1.A 1 65 . 29.236 11.310 33.475 1.00 30.75 65 1.A 467 ? 1 +ATOM C CA GLY 1.A 1 65 . 29.243 10.419 32.329 1.00 36.64 65 1.A 468 ? 1 +ATOM C C GLY 1.A 1 65 . 28.212 10.890 31.311 1.00 29.35 65 1.A 469 ? 1 +ATOM O O GLY 1.A 1 65 . 27.229 11.529 31.615 1.00 36.03 65 1.A 470 ? 1 +ATOM N N PHE 1.A 1 66 . 28.450 10.650 30.084 1.00 32.04 66 1.A 471 ? 1 +ATOM C CA PHE 1.A 1 66 . 27.488 11.082 29.110 1.00 34.24 66 1.A 472 ? 1 +ATOM C C PHE 1.A 1 66 . 27.784 10.258 27.920 1.00 27.94 66 1.A 473 ? 1 +ATOM O O PHE 1.A 1 66 . 28.909 9.694 27.882 1.00 13.31 66 1.A 474 ? 1 +ATOM C CB PHE 1.A 1 66 . 27.541 12.585 28.786 1.00 24.94 66 1.A 475 ? 1 +ATOM C CG PHE 1.A 1 66 . 28.925 13.066 28.334 1.00 5.10 66 1.A 476 ? 1 +ATOM C CD1 PHE 1.A 1 66 . 29.345 12.988 27.011 1.00 15.21 66 1.A 477 ? 1 +ATOM C CD2 PHE 1.A 1 66 . 29.786 13.718 29.213 1.00 8.17 66 1.A 478 ? 1 +ATOM C CE1 PHE 1.A 1 66 . 30.588 13.488 26.617 1.00 20.45 66 1.A 479 ? 1 +ATOM C CE2 PHE 1.A 1 66 . 31.056 14.189 28.868 1.00 4.14 66 1.A 480 ? 1 +ATOM C CZ PHE 1.A 1 66 . 31.461 14.064 27.545 1.00 17.62 66 1.A 481 ? 1 +ATOM N N THR 1.A 1 67 . 26.773 10.185 27.043 1.00 16.59 67 1.A 482 ? 1 +ATOM C CA THR 1.A 1 67 . 26.854 9.446 25.810 1.00 12.23 67 1.A 483 ? 1 +ATOM C C THR 1.A 1 67 . 26.803 10.320 24.580 1.00 16.16 67 1.A 484 ? 1 +ATOM O O THR 1.A 1 67 . 25.983 11.228 24.461 1.00 21.77 67 1.A 485 ? 1 +ATOM C CB THR 1.A 1 67 . 25.645 8.571 25.625 1.00 19.28 67 1.A 486 ? 1 +ATOM O OG1 THR 1.A 1 67 . 25.401 7.764 26.747 1.00 20.86 67 1.A 487 ? 1 +ATOM C CG2 THR 1.A 1 67 . 25.899 7.766 24.380 1.00 8.38 67 1.A 488 ? 1 +ATOM N N VAL 1.A 1 68 . 27.579 9.963 23.579 1.00 20.80 68 1.A 489 ? 1 +ATOM C CA VAL 1.A 1 68 . 27.467 10.726 22.367 1.00 22.11 68 1.A 490 ? 1 +ATOM C C VAL 1.A 1 68 . 26.879 9.896 21.245 1.00 24.84 68 1.A 491 ? 1 +ATOM O O VAL 1.A 1 68 . 27.491 8.875 20.947 1.00 19.47 68 1.A 492 ? 1 +ATOM C CB VAL 1.A 1 68 . 28.767 11.369 21.943 1.00 13.91 68 1.A 493 ? 1 +ATOM C CG1 VAL 1.A 1 68 . 28.511 12.146 20.668 1.00 24.84 68 1.A 494 ? 1 +ATOM C CG2 VAL 1.A 1 68 . 29.165 12.363 23.017 1.00 25.18 68 1.A 495 ? 1 +ATOM N N ASN 1.A 1 69 . 25.676 10.309 20.698 1.00 29.35 69 1.A 496 ? 1 +ATOM C CA ASN 1.A 1 69 . 25.013 9.670 19.514 1.00 35.08 69 1.A 497 ? 1 +ATOM C C ASN 1.A 1 69 . 25.535 10.421 18.304 1.00 33.65 69 1.A 498 ? 1 +ATOM O O ASN 1.A 1 69 . 25.065 11.538 18.002 1.00 21.61 69 1.A 499 ? 1 +ATOM C CB ASN 1.A 1 69 . 23.442 9.646 19.430 1.00 26.80 69 1.A 500 ? 1 +ATOM C CG ASN 1.A 1 69 . 22.849 8.732 18.324 1.00 73.18 69 1.A 501 ? 1 +ATOM O OD1 ASN 1.A 1 69 . 21.690 8.301 18.390 1.00 47.88 69 1.A 502 ? 1 +ATOM N ND2 ASN 1.A 1 69 . 23.608 8.466 17.256 1.00 56.75 69 1.A 503 ? 1 +ATOM N N TRP 1.A 1 70 . 26.540 9.803 17.671 1.00 28.35 70 1.A 504 ? 1 +ATOM C CA TRP 1.A 1 70 . 27.231 10.375 16.569 1.00 22.85 70 1.A 505 ? 1 +ATOM C C TRP 1.A 1 70 . 26.245 10.521 15.441 1.00 42.04 70 1.A 506 ? 1 +ATOM O O TRP 1.A 1 70 . 25.442 9.607 15.224 1.00 45.33 70 1.A 507 ? 1 +ATOM C CB TRP 1.A 1 70 . 28.374 9.443 16.229 1.00 13.48 70 1.A 508 ? 1 +ATOM C CG TRP 1.A 1 70 . 29.496 9.490 17.198 1.00 31.47 70 1.A 509 ? 1 +ATOM C CD1 TRP 1.A 1 70 . 30.065 8.393 17.688 1.00 31.96 70 1.A 510 ? 1 +ATOM C CD2 TRP 1.A 1 70 . 30.197 10.641 17.798 1.00 33.63 70 1.A 511 ? 1 +ATOM N NE1 TRP 1.A 1 70 . 31.033 8.753 18.585 1.00 39.86 70 1.A 512 ? 1 +ATOM C CE2 TRP 1.A 1 70 . 31.198 10.115 18.615 1.00 26.68 70 1.A 513 ? 1 +ATOM C CE3 TRP 1.A 1 70 . 30.128 12.041 17.686 1.00 33.30 70 1.A 514 ? 1 +ATOM C CZ2 TRP 1.A 1 70 . 32.115 10.918 19.315 1.00 24.55 70 1.A 515 ? 1 +ATOM C CZ3 TRP 1.A 1 70 . 31.068 12.831 18.339 1.00 29.78 70 1.A 516 ? 1 +ATOM C CH2 TRP 1.A 1 70 . 32.022 12.285 19.186 1.00 30.49 70 1.A 517 ? 1 +ATOM N N LYS 1.A 1 71 . 26.250 11.697 14.783 1.00 39.39 71 1.A 518 ? 1 +ATOM C CA LYS 1.A 1 71 . 25.293 11.928 13.732 1.00 32.80 71 1.A 519 ? 1 +ATOM C C LYS 1.A 1 71 . 25.791 11.487 12.393 1.00 27.40 71 1.A 520 ? 1 +ATOM O O LYS 1.A 1 71 . 25.068 11.148 11.485 1.00 30.93 71 1.A 521 ? 1 +ATOM C CB LYS 1.A 1 71 . 24.665 13.306 13.741 1.00 39.94 71 1.A 522 ? 1 +ATOM C CG LYS 1.A 1 71 . 23.239 13.156 14.200 1.00 39.42 71 1.A 523 ? 1 +ATOM C CD LYS 1.A 1 71 . 22.973 11.667 14.427 1.00 32.94 71 1.A 524 ? 1 +ATOM C CE LYS 1.A 1 71 . 21.636 11.401 15.086 1.00 52.97 71 1.A 525 ? 1 +ATOM N NZ LYS 1.A 1 71 . 21.057 12.611 15.710 1.00 75.68 71 1.A 526 ? 1 +ATOM N N PHE 1.A 1 72 . 27.054 11.386 12.319 1.00 24.61 72 1.A 527 ? 1 +ATOM C CA PHE 1.A 1 72 . 27.645 10.972 11.112 1.00 18.18 72 1.A 528 ? 1 +ATOM C C PHE 1.A 1 72 . 28.173 9.540 11.129 1.00 20.99 72 1.A 529 ? 1 +ATOM O O PHE 1.A 1 72 . 28.716 9.120 10.136 1.00 33.33 72 1.A 530 ? 1 +ATOM C CB PHE 1.A 1 72 . 28.711 12.018 10.703 1.00 30.18 72 1.A 531 ? 1 +ATOM C CG PHE 1.A 1 72 . 29.762 12.141 11.753 1.00 19.27 72 1.A 532 ? 1 +ATOM C CD1 PHE 1.A 1 72 . 29.486 12.831 12.934 1.00 16.39 72 1.A 533 ? 1 +ATOM C CD2 PHE 1.A 1 72 . 30.975 11.480 11.590 1.00 20.27 72 1.A 534 ? 1 +ATOM C CE1 PHE 1.A 1 72 . 30.427 12.837 13.956 1.00 14.15 72 1.A 535 ? 1 +ATOM C CE2 PHE 1.A 1 72 . 31.961 11.550 12.573 1.00 21.80 72 1.A 536 ? 1 +ATOM C CZ PHE 1.A 1 72 . 31.655 12.193 13.770 1.00 13.69 72 1.A 537 ? 1 +ATOM N N SER 1.A 1 73 . 28.036 8.739 12.205 1.00 26.28 73 1.A 538 ? 1 +ATOM C CA SER 1.A 1 73 . 28.549 7.348 12.135 1.00 18.48 73 1.A 539 ? 1 +ATOM C C SER 1.A 1 73 . 27.668 6.369 12.773 1.00 14.03 73 1.A 540 ? 1 +ATOM O O SER 1.A 1 73 . 26.941 6.712 13.661 1.00 27.98 73 1.A 541 ? 1 +ATOM C CB SER 1.A 1 73 . 29.977 7.129 12.632 1.00 28.46 73 1.A 542 ? 1 +ATOM O OG SER 1.A 1 73 . 30.137 7.550 13.964 1.00 11.65 73 1.A 543 ? 1 +ATOM N N GLU 1.A 1 74 . 27.734 5.127 12.382 1.00 20.13 74 1.A 544 ? 1 +ATOM C CA GLU 1.A 1 74 . 26.878 4.158 13.067 1.00 25.03 74 1.A 545 ? 1 +ATOM C C GLU 1.A 1 74 . 27.438 3.947 14.470 1.00 30.87 74 1.A 546 ? 1 +ATOM O O GLU 1.A 1 74 . 27.025 3.073 15.223 1.00 28.99 74 1.A 547 ? 1 +ATOM C CB GLU 1.A 1 74 . 26.845 2.785 12.347 1.00 19.25 74 1.A 548 ? 1 +ATOM C CG GLU 1.A 1 74 . 27.159 2.838 10.849 1.00 54.33 74 1.A 549 ? 1 +ATOM C CD GLU 1.A 1 74 . 26.540 1.717 10.059 1.00 51.55 74 1.A 550 ? 1 +ATOM O OE1 GLU 1.A 1 74 . 27.136 0.562 10.243 1.00 49.04 74 1.A 551 ? 1 +ATOM O OE2 GLU 1.A 1 74 . 25.653 1.890 9.243 1.00 57.14 74 1.A 552 ? 1 +ATOM N N SER 1.A 1 75 . 28.444 4.755 14.767 1.00 29.62 75 1.A 553 ? 1 +ATOM C CA SER 1.A 1 75 . 29.195 4.719 15.998 1.00 23.18 75 1.A 554 ? 1 +ATOM C C SER 1.A 1 75 . 28.648 5.471 17.226 1.00 21.18 75 1.A 555 ? 1 +ATOM O O SER 1.A 1 75 . 28.051 6.559 17.121 1.00 21.45 75 1.A 556 ? 1 +ATOM C CB SER 1.A 1 75 . 30.562 5.219 15.665 1.00 4.00 75 1.A 557 ? 1 +ATOM O OG SER 1.A 1 75 . 31.451 4.845 16.666 1.00 48.18 75 1.A 558 ? 1 +ATOM N N THR 1.A 1 76 . 28.959 4.881 18.401 1.00 19.91 76 1.A 559 ? 1 +ATOM C CA THR 1.A 1 76 . 28.659 5.419 19.763 1.00 22.40 76 1.A 560 ? 1 +ATOM C C THR 1.A 1 76 . 29.869 5.628 20.652 1.00 15.39 76 1.A 561 ? 1 +ATOM O O THR 1.A 1 76 . 30.700 4.736 20.816 1.00 22.34 76 1.A 562 ? 1 +ATOM C CB THR 1.A 1 76 . 27.571 4.725 20.640 1.00 4.00 76 1.A 563 ? 1 +ATOM O OG1 THR 1.A 1 76 . 26.676 3.983 19.853 1.00 47.96 76 1.A 564 ? 1 +ATOM C CG2 THR 1.A 1 76 . 26.763 5.810 21.331 1.00 45.22 76 1.A 565 ? 1 +ATOM N N THR 1.A 1 77 . 29.897 6.783 21.297 1.00 15.83 77 1.A 566 ? 1 +ATOM C CA THR 1.A 1 77 . 30.934 7.064 22.282 1.00 22.56 77 1.A 567 ? 1 +ATOM C C THR 1.A 1 77 . 30.397 7.318 23.690 1.00 28.14 77 1.A 568 ? 1 +ATOM O O THR 1.A 1 77 . 29.328 7.905 23.925 1.00 32.32 77 1.A 569 ? 1 +ATOM C CB THR 1.A 1 77 . 31.828 8.188 21.826 1.00 23.79 77 1.A 570 ? 1 +ATOM O OG1 THR 1.A 1 77 . 32.267 7.852 20.534 1.00 13.29 77 1.A 571 ? 1 +ATOM C CG2 THR 1.A 1 77 . 33.005 8.374 22.766 1.00 12.78 77 1.A 572 ? 1 +ATOM N N VAL 1.A 1 78 . 31.152 6.856 24.645 1.00 26.81 78 1.A 573 ? 1 +ATOM C CA VAL 1.A 1 78 . 30.788 7.088 26.025 1.00 13.14 78 1.A 574 ? 1 +ATOM C C VAL 1.A 1 78 . 31.936 7.715 26.767 1.00 18.33 78 1.A 575 ? 1 +ATOM O O VAL 1.A 1 78 . 33.136 7.331 26.599 1.00 17.84 78 1.A 576 ? 1 +ATOM C CB VAL 1.A 1 78 . 30.321 5.852 26.790 1.00 6.01 78 1.A 577 ? 1 +ATOM C CG1 VAL 1.A 1 78 . 29.195 5.196 26.043 1.00 26.50 78 1.A 578 ? 1 +ATOM C CG2 VAL 1.A 1 78 . 31.424 4.832 27.025 1.00 5.30 78 1.A 579 ? 1 +ATOM N N PHE 1.A 1 79 . 31.554 8.687 27.598 1.00 25.27 79 1.A 580 ? 1 +ATOM C CA PHE 1.A 1 79 . 32.533 9.338 28.455 1.00 32.63 79 1.A 581 ? 1 +ATOM C C PHE 1.A 1 79 . 32.154 9.301 29.929 1.00 20.55 79 1.A 582 ? 1 +ATOM O O PHE 1.A 1 79 . 31.003 9.442 30.357 1.00 13.99 79 1.A 583 ? 1 +ATOM C CB PHE 1.A 1 79 . 32.856 10.805 28.080 1.00 53.83 79 1.A 584 ? 1 +ATOM C CG PHE 1.A 1 79 . 33.511 11.139 26.733 1.00 25.58 79 1.A 585 ? 1 +ATOM C CD1 PHE 1.A 1 79 . 32.855 10.946 25.509 1.00 19.14 79 1.A 586 ? 1 +ATOM C CD2 PHE 1.A 1 79 . 34.784 11.716 26.738 1.00 5.36 79 1.A 587 ? 1 +ATOM C CE1 PHE 1.A 1 79 . 33.468 11.318 24.310 1.00 25.22 79 1.A 588 ? 1 +ATOM C CE2 PHE 1.A 1 79 . 35.407 12.068 25.544 1.00 11.16 79 1.A 589 ? 1 +ATOM C CZ PHE 1.A 1 79 . 34.729 11.921 24.336 1.00 12.19 79 1.A 590 ? 1 +ATOM N N THR 1.A 1 80 . 33.173 9.095 30.696 1.00 21.29 80 1.A 591 ? 1 +ATOM C CA THR 1.A 1 80 . 33.043 9.184 32.095 1.00 23.91 80 1.A 592 ? 1 +ATOM C C THR 1.A 1 80 . 34.229 9.859 32.678 1.00 24.42 80 1.A 593 ? 1 +ATOM O O THR 1.A 1 80 . 35.317 9.777 32.119 1.00 35.29 80 1.A 594 ? 1 +ATOM C CB THR 1.A 1 80 . 32.601 7.995 32.881 1.00 25.85 80 1.A 595 ? 1 +ATOM O OG1 THR 1.A 1 80 . 32.468 8.536 34.181 1.00 32.94 80 1.A 596 ? 1 +ATOM C CG2 THR 1.A 1 80 . 33.750 7.003 32.879 1.00 13.93 80 1.A 597 ? 1 +ATOM N N GLY 1.A 1 81 . 34.002 10.584 33.758 1.00 20.43 81 1.A 598 ? 1 +ATOM C CA GLY 1.A 1 81 . 35.098 11.328 34.340 1.00 22.40 81 1.A 599 ? 1 +ATOM C C GLY 1.A 1 81 . 34.676 12.116 35.561 1.00 27.06 81 1.A 600 ? 1 +ATOM O O GLY 1.A 1 81 . 33.595 11.927 36.107 1.00 32.31 81 1.A 601 ? 1 +ATOM N N GLN 1.A 1 82 . 35.559 12.989 35.975 1.00 21.20 82 1.A 602 ? 1 +ATOM C CA GLN 1.A 1 82 . 35.347 13.806 37.125 1.00 23.89 82 1.A 603 ? 1 +ATOM C C GLN 1.A 1 82 . 35.756 15.253 36.868 1.00 44.29 82 1.A 604 ? 1 +ATOM O O GLN 1.A 1 82 . 36.784 15.586 36.192 1.00 42.46 82 1.A 605 ? 1 +ATOM C CB GLN 1.A 1 82 . 36.128 13.270 38.316 1.00 12.15 82 1.A 606 ? 1 +ATOM C CG GLN 1.A 1 82 . 35.550 13.773 39.649 1.00 10.50 82 1.A 607 ? 1 +ATOM C CD GLN 1.A 1 82 . 36.286 13.102 40.764 1.00 8.28 82 1.A 608 ? 1 +ATOM O OE1 GLN 1.A 1 82 . 37.475 12.735 40.590 1.00 41.94 82 1.A 609 ? 1 +ATOM N NE2 GLN 1.A 1 82 . 35.662 13.070 41.951 1.00 49.47 82 1.A 610 ? 1 +ATOM N N CYS 1.A 1 83 . 34.915 16.128 37.417 1.00 39.95 83 1.A 611 ? 1 +ATOM C CA CYS 1.A 1 83 . 35.166 17.532 37.296 1.00 37.61 83 1.A 612 ? 1 +ATOM C C CYS 1.A 1 83 . 36.024 17.936 38.476 1.00 35.69 83 1.A 613 ? 1 +ATOM O O CYS 1.A 1 83 . 35.664 17.736 39.619 1.00 47.56 83 1.A 614 ? 1 +ATOM C CB CYS 1.A 1 83 . 33.839 18.282 37.288 1.00 44.32 83 1.A 615 ? 1 +ATOM S SG CYS 1.A 1 83 . 34.071 20.029 36.884 1.00 47.86 83 1.A 616 ? 1 +ATOM N N PHE 1.A 1 84 . 37.158 18.501 38.193 1.00 28.28 84 1.A 617 ? 1 +ATOM C CA PHE 1.A 1 84 . 38.093 18.894 39.203 1.00 23.50 84 1.A 618 ? 1 +ATOM C C PHE 1.A 1 84 . 38.374 20.402 39.238 1.00 41.85 84 1.A 619 ? 1 +ATOM O O PHE 1.A 1 84 . 38.384 21.136 38.253 1.00 35.18 84 1.A 620 ? 1 +ATOM C CB PHE 1.A 1 84 . 39.440 18.229 38.997 1.00 8.36 84 1.A 621 ? 1 +ATOM C CG PHE 1.A 1 84 . 39.471 16.784 39.259 1.00 24.62 84 1.A 622 ? 1 +ATOM C CD1 PHE 1.A 1 84 . 39.270 15.821 38.270 1.00 40.62 84 1.A 623 ? 1 +ATOM C CD2 PHE 1.A 1 84 . 39.914 16.366 40.497 1.00 36.48 84 1.A 624 ? 1 +ATOM C CE1 PHE 1.A 1 84 . 39.475 14.464 38.537 1.00 36.45 84 1.A 625 ? 1 +ATOM C CE2 PHE 1.A 1 84 . 40.067 15.019 40.811 1.00 39.94 84 1.A 626 ? 1 +ATOM C CZ PHE 1.A 1 84 . 39.815 14.068 39.817 1.00 42.26 84 1.A 627 ? 1 +ATOM N N ILE 1.A 1 85 . 38.638 20.858 40.453 1.00 58.86 85 1.A 628 ? 1 +ATOM C CA ILE 1.A 1 85 . 38.941 22.242 40.697 1.00 52.57 85 1.A 629 ? 1 +ATOM C C ILE 1.A 1 85 . 40.407 22.364 41.043 1.00 55.53 85 1.A 630 ? 1 +ATOM O O ILE 1.A 1 85 . 40.873 22.045 42.145 1.00 48.68 85 1.A 631 ? 1 +ATOM C CB ILE 1.A 1 85 . 38.100 22.949 41.770 1.00 36.95 85 1.A 632 ? 1 +ATOM C CG1 ILE 1.A 1 85 . 36.661 23.334 41.378 1.00 12.59 85 1.A 633 ? 1 +ATOM C CG2 ILE 1.A 1 85 . 38.856 24.217 42.054 1.00 17.40 85 1.A 634 ? 1 +ATOM C CD1 ILE 1.A 1 85 . 36.402 23.246 39.877 0.00 76.54 85 1.A 635 ? 1 +ATOM N N ASP 1.A 1 86 . 41.122 22.808 40.040 1.00 70.53 86 1.A 636 ? 1 +ATOM C CA ASP 1.A 1 86 . 42.546 23.040 40.073 1.00 78.30 86 1.A 637 ? 1 +ATOM C C ASP 1.A 1 86 . 42.995 23.990 41.198 1.00 72.68 86 1.A 638 ? 1 +ATOM O O ASP 1.A 1 86 . 42.178 24.605 41.949 1.00 61.17 86 1.A 639 ? 1 +ATOM C CB ASP 1.A 1 86 . 42.944 23.666 38.706 1.00 85.30 86 1.A 640 ? 1 +ATOM C CG ASP 1.A 1 86 . 44.209 23.127 38.114 1.00 90.00 86 1.A 641 ? 1 +ATOM O OD1 ASP 1.A 1 86 . 44.604 22.005 38.686 1.00 90.00 86 1.A 642 ? 1 +ATOM O OD2 ASP 1.A 1 86 . 44.845 23.747 37.271 1.00 90.00 86 1.A 643 ? 1 +ATOM N N ARG 1.A 1 87 . 44.341 24.133 41.220 1.00 65.53 87 1.A 644 ? 1 +ATOM C CA ARG 1.A 1 87 . 45.046 25.014 42.106 0.00 58.68 87 1.A 645 ? 1 +ATOM C C ARG 1.A 1 87 . 44.998 26.394 41.491 0.00 59.68 87 1.A 646 ? 1 +ATOM O O ARG 1.A 1 87 . 44.946 27.402 42.191 0.00 60.14 87 1.A 647 ? 1 +ATOM C CB ARG 1.A 1 87 . 46.479 24.561 42.339 0.00 55.68 87 1.A 648 ? 1 +ATOM C CG ARG 1.A 1 87 . 47.222 24.264 41.045 0.00 58.60 87 1.A 649 ? 1 +ATOM C CD ARG 1.A 1 87 . 48.665 23.839 41.280 0.00 53.48 87 1.A 650 ? 1 +ATOM N NE ARG 1.A 1 87 . 49.624 24.913 41.037 0.00 51.26 87 1.A 651 ? 1 +ATOM C CZ ARG 1.A 1 87 . 50.744 25.081 41.733 0.00 46.40 87 1.A 652 ? 1 +ATOM N NH1 ARG 1.A 1 87 . 51.083 24.270 42.731 0.00 44.59 87 1.A 653 ? 1 +ATOM N NH2 ARG 1.A 1 87 . 51.550 26.093 41.422 0.00 44.59 87 1.A 654 ? 1 +ATOM N N ASN 1.A 1 88 . 44.925 26.426 40.157 1.00 61.75 88 1.A 655 ? 1 +ATOM C CA ASN 1.A 1 88 . 44.781 27.699 39.454 1.00 60.71 88 1.A 656 ? 1 +ATOM C C ASN 1.A 1 88 . 43.356 28.254 39.747 1.00 71.30 88 1.A 657 ? 1 +ATOM O O ASN 1.A 1 88 . 43.007 29.393 39.417 1.00 77.55 88 1.A 658 ? 1 +ATOM C CB ASN 1.A 1 88 . 44.884 27.521 37.923 0.00 56.07 88 1.A 659 ? 1 +ATOM C CG ASN 1.A 1 88 . 46.268 27.242 37.371 0.00 90.00 88 1.A 660 ? 1 +ATOM O OD1 ASN 1.A 1 88 . 47.286 27.447 38.048 0.00 27.99 88 1.A 661 ? 1 +ATOM N ND2 ASN 1.A 1 88 . 46.310 26.792 36.119 0.00 27.99 88 1.A 662 ? 1 +ATOM N N GLY 1.A 1 89 . 42.485 27.420 40.328 1.00 66.57 89 1.A 663 ? 1 +ATOM C CA GLY 1.A 1 89 . 41.106 27.823 40.558 1.00 59.59 89 1.A 664 ? 1 +ATOM C C GLY 1.A 1 89 . 40.243 27.434 39.354 1.00 52.80 89 1.A 665 ? 1 +ATOM O O GLY 1.A 1 89 . 39.004 27.644 39.317 1.00 52.73 89 1.A 666 ? 1 +ATOM N N LYS 1.A 1 90 . 40.928 26.803 38.388 1.00 47.51 90 1.A 667 ? 1 +ATOM C CA LYS 1.A 1 90 . 40.334 26.395 37.125 1.00 46.80 90 1.A 668 ? 1 +ATOM C C LYS 1.A 1 90 . 39.751 25.010 37.031 1.00 47.87 90 1.A 669 ? 1 +ATOM O O LYS 1.A 1 90 . 40.349 24.047 37.457 1.00 67.40 90 1.A 670 ? 1 +ATOM C CB LYS 1.A 1 90 . 41.269 26.623 35.958 1.00 44.43 90 1.A 671 ? 1 +ATOM C CG LYS 1.A 1 90 . 42.702 26.244 36.224 1.00 36.68 90 1.A 672 ? 1 +ATOM C CD LYS 1.A 1 90 . 43.653 26.960 35.275 0.00 60.90 90 1.A 673 ? 1 +ATOM C CE LYS 1.A 1 90 . 43.696 26.366 33.874 0.00 51.86 90 1.A 674 ? 1 +ATOM N NZ LYS 1.A 1 90 . 45.064 26.259 33.344 0.00 39.11 90 1.A 675 ? 1 +ATOM N N GLU 1.A 1 91 . 38.617 24.905 36.346 1.00 45.67 91 1.A 676 ? 1 +ATOM C CA GLU 1.A 1 91 . 37.915 23.633 36.073 1.00 42.58 91 1.A 677 ? 1 +ATOM C C GLU 1.A 1 91 . 38.641 22.634 35.132 1.00 45.99 91 1.A 678 ? 1 +ATOM O O GLU 1.A 1 91 . 39.392 22.983 34.186 1.00 45.88 91 1.A 679 ? 1 +ATOM C CB GLU 1.A 1 91 . 36.498 23.899 35.554 1.00 26.71 91 1.A 680 ? 1 +ATOM C CG GLU 1.A 1 91 . 35.438 23.854 36.649 1.00 90.00 91 1.A 681 ? 1 +ATOM C CD GLU 1.A 1 91 . 34.426 24.902 36.391 1.00 90.00 91 1.A 682 ? 1 +ATOM O OE1 GLU 1.A 1 91 . 34.728 25.959 35.847 1.00 64.84 91 1.A 683 ? 1 +ATOM O OE2 GLU 1.A 1 91 . 33.195 24.508 36.675 1.00 59.53 91 1.A 684 ? 1 +ATOM N N VAL 1.A 1 92 . 38.380 21.341 35.380 1.00 36.75 92 1.A 685 ? 1 +ATOM C CA VAL 1.A 1 92 . 39.035 20.314 34.593 1.00 26.64 92 1.A 686 ? 1 +ATOM C C VAL 1.A 1 92 . 38.326 18.993 34.534 1.00 31.71 92 1.A 687 ? 1 +ATOM O O VAL 1.A 1 92 . 38.282 18.173 35.456 1.00 38.01 92 1.A 688 ? 1 +ATOM C CB VAL 1.A 1 92 . 40.485 20.071 34.974 1.00 35.57 92 1.A 689 ? 1 +ATOM C CG1 VAL 1.A 1 92 . 41.378 20.101 33.757 1.00 51.81 92 1.A 690 ? 1 +ATOM C CG2 VAL 1.A 1 92 . 40.976 21.060 36.027 0.00 51.14 92 1.A 691 ? 1 +ATOM N N LEU 1.A 1 93 . 37.803 18.722 33.394 1.00 29.47 93 1.A 692 ? 1 +ATOM C CA LEU 1.A 1 93 . 37.262 17.429 33.250 1.00 18.73 93 1.A 693 ? 1 +ATOM C C LEU 1.A 1 93 . 38.362 16.460 32.868 1.00 13.53 93 1.A 694 ? 1 +ATOM O O LEU 1.A 1 93 . 39.012 16.613 31.822 1.00 18.03 93 1.A 695 ? 1 +ATOM C CB LEU 1.A 1 93 . 36.354 17.409 32.045 1.00 10.71 93 1.A 696 ? 1 +ATOM C CG LEU 1.A 1 93 . 34.927 17.853 32.361 1.00 40.65 93 1.A 697 ? 1 +ATOM C CD1 LEU 1.A 1 93 . 34.865 18.915 33.460 1.00 5.70 93 1.A 698 ? 1 +ATOM C CD2 LEU 1.A 1 93 . 34.212 18.458 31.152 1.00 12.39 93 1.A 699 ? 1 +ATOM N N LYS 1.A 1 94 . 38.559 15.502 33.713 1.00 24.89 94 1.A 700 ? 1 +ATOM C CA LYS 1.A 1 94 . 39.472 14.410 33.425 1.00 19.63 94 1.A 701 ? 1 +ATOM C C LYS 1.A 1 94 . 38.585 13.231 33.107 1.00 18.28 94 1.A 702 ? 1 +ATOM O O LYS 1.A 1 94 . 37.984 12.629 34.002 1.00 26.38 94 1.A 703 ? 1 +ATOM C CB LYS 1.A 1 94 . 40.357 14.123 34.628 1.00 17.39 94 1.A 704 ? 1 +ATOM C CG LYS 1.A 1 94 . 41.326 15.259 34.943 1.00 7.73 94 1.A 705 ? 1 +ATOM C CD LYS 1.A 1 94 . 42.715 14.762 35.341 1.00 14.02 94 1.A 706 ? 1 +ATOM C CE LYS 1.A 1 94 . 43.621 14.490 34.138 1.00 4.51 94 1.A 707 ? 1 +ATOM N NZ LYS 1.A 1 94 . 43.960 13.068 33.985 1.00 42.02 94 1.A 708 ? 1 +ATOM N N THR 1.A 1 95 . 38.492 12.938 31.844 1.00 21.81 95 1.A 709 ? 1 +ATOM C CA THR 1.A 1 95 . 37.609 11.879 31.390 1.00 15.86 95 1.A 710 ? 1 +ATOM C C THR 1.A 1 95 . 38.391 10.715 30.816 1.00 26.03 95 1.A 711 ? 1 +ATOM O O THR 1.A 1 95 . 39.628 10.701 30.840 1.00 41.79 95 1.A 712 ? 1 +ATOM C CB THR 1.A 1 95 . 36.682 12.426 30.315 1.00 14.68 95 1.A 713 ? 1 +ATOM O OG1 THR 1.A 1 95 . 37.455 13.040 29.297 1.00 21.86 95 1.A 714 ? 1 +ATOM C CG2 THR 1.A 1 95 . 35.705 13.474 30.851 1.00 11.49 95 1.A 715 ? 1 +ATOM N N MET 1.A 1 96 . 37.599 9.808 30.332 1.00 14.48 96 1.A 716 ? 1 +ATOM C CA MET 1.A 1 96 . 38.034 8.570 29.711 1.00 8.20 96 1.A 717 ? 1 +ATOM C C MET 1.A 1 96 . 36.874 8.106 28.873 1.00 9.59 96 1.A 718 ? 1 +ATOM O O MET 1.A 1 96 . 35.713 8.181 29.286 1.00 7.48 96 1.A 719 ? 1 +ATOM C CB MET 1.A 1 96 . 38.347 7.554 30.802 1.00 4.88 96 1.A 720 ? 1 +ATOM C CG MET 1.A 1 96 . 39.219 6.402 30.323 1.00 16.97 96 1.A 721 ? 1 +ATOM S SD MET 1.A 1 96 . 40.556 6.051 31.439 1.00 29.26 96 1.A 722 ? 1 +ATOM C CE MET 1.A 1 96 . 41.765 5.031 30.630 1.00 8.03 96 1.A 723 ? 1 +ATOM N N TRP 1.A 1 97 . 37.144 7.630 27.699 1.00 13.94 97 1.A 724 ? 1 +ATOM C CA TRP 1.A 1 97 . 36.038 7.251 26.850 1.00 21.53 97 1.A 725 ? 1 +ATOM C C TRP 1.A 1 97 . 36.207 5.929 26.245 1.00 13.74 97 1.A 726 ? 1 +ATOM O O TRP 1.A 1 97 . 37.353 5.500 26.190 1.00 8.08 97 1.A 727 ? 1 +ATOM C CB TRP 1.A 1 97 . 35.871 8.270 25.745 1.00 15.99 97 1.A 728 ? 1 +ATOM C CG TRP 1.A 1 97 . 37.202 8.615 25.131 1.00 9.77 97 1.A 729 ? 1 +ATOM C CD1 TRP 1.A 1 97 . 37.988 9.647 25.446 1.00 17.28 97 1.A 730 ? 1 +ATOM C CD2 TRP 1.A 1 97 . 37.822 7.861 24.121 1.00 8.18 97 1.A 731 ? 1 +ATOM N NE1 TRP 1.A 1 97 . 39.142 9.549 24.612 1.00 14.44 97 1.A 732 ? 1 +ATOM C CE2 TRP 1.A 1 97 . 39.023 8.493 23.840 1.00 12.01 97 1.A 733 ? 1 +ATOM C CE3 TRP 1.A 1 97 . 37.472 6.706 23.417 1.00 19.50 97 1.A 734 ? 1 +ATOM C CZ2 TRP 1.A 1 97 . 39.918 8.030 22.874 1.00 15.45 97 1.A 735 ? 1 +ATOM C CZ3 TRP 1.A 1 97 . 38.378 6.247 22.443 1.00 20.96 97 1.A 736 ? 1 +ATOM C CH2 TRP 1.A 1 97 . 39.544 6.879 22.185 1.00 20.68 97 1.A 737 ? 1 +ATOM N N LEU 1.A 1 98 . 35.073 5.301 25.845 1.00 22.91 98 1.A 738 ? 1 +ATOM C CA LEU 1.A 1 98 . 34.998 4.017 25.096 1.00 11.55 98 1.A 739 ? 1 +ATOM C C LEU 1.A 1 98 . 34.201 4.335 23.850 1.00 16.21 98 1.A 740 ? 1 +ATOM O O LEU 1.A 1 98 . 33.238 5.113 23.913 1.00 20.59 98 1.A 741 ? 1 +ATOM C CB LEU 1.A 1 98 . 34.374 2.772 25.707 1.00 11.51 98 1.A 742 ? 1 +ATOM C CG LEU 1.A 1 98 . 34.739 2.290 27.108 1.00 4.00 98 1.A 743 ? 1 +ATOM C CD1 LEU 1.A 1 98 . 33.423 1.806 27.715 1.00 4.00 98 1.A 744 ? 1 +ATOM C CD2 LEU 1.A 1 98 . 35.540 1.034 27.026 1.00 4.00 98 1.A 745 ? 1 +ATOM N N LEU 1.A 1 99 . 34.657 3.788 22.713 1.00 13.37 99 1.A 746 ? 1 +ATOM C CA LEU 1.A 1 99 . 34.091 4.073 21.394 1.00 10.82 99 1.A 747 ? 1 +ATOM C C LEU 1.A 1 99 . 33.636 2.828 20.674 1.00 8.92 99 1.A 748 ? 1 +ATOM O O LEU 1.A 1 99 . 34.429 2.082 20.182 1.00 20.00 99 1.A 749 ? 1 +ATOM C CB LEU 1.A 1 99 . 35.135 4.867 20.534 1.00 8.65 99 1.A 750 ? 1 +ATOM C CG LEU 1.A 1 99 . 34.946 4.996 18.995 1.00 18.11 99 1.A 751 ? 1 +ATOM C CD1 LEU 1.A 1 99 . 33.915 6.053 18.615 1.00 5.66 99 1.A 752 ? 1 +ATOM C CD2 LEU 1.A 1 99 . 36.273 5.457 18.421 1.00 20.53 99 1.A 753 ? 1 +ATOM N N ARG 1.A 1 100 . 32.352 2.623 20.534 1.00 10.08 100 1.A 754 ? 1 +ATOM C CA ARG 1.A 1 100 . 32.037 1.436 19.881 1.00 8.25 100 1.A 755 ? 1 +ATOM C C ARG 1.A 1 100 . 31.799 1.544 18.424 1.00 27.32 100 1.A 756 ? 1 +ATOM O O ARG 1.A 1 100 . 31.194 2.473 17.926 1.00 33.39 100 1.A 757 ? 1 +ATOM C CB ARG 1.A 1 100 . 31.416 0.339 20.680 1.00 4.00 100 1.A 758 ? 1 +ATOM C CG ARG 1.A 1 100 . 30.029 0.023 20.262 1.00 9.60 100 1.A 759 ? 1 +ATOM C CD ARG 1.A 1 100 . 30.159 -1.229 19.426 1.00 41.60 100 1.A 760 ? 1 +ATOM N NE ARG 1.A 1 100 . 30.540 -2.341 20.259 1.00 26.58 100 1.A 761 ? 1 +ATOM C CZ ARG 1.A 1 100 . 30.474 -3.637 19.916 1.00 15.04 100 1.A 762 ? 1 +ATOM N NH1 ARG 1.A 1 100 . 30.150 -4.059 18.717 1.00 20.14 100 1.A 763 ? 1 +ATOM N NH2 ARG 1.A 1 100 . 30.756 -4.577 20.791 1.00 15.99 100 1.A 764 ? 1 +ATOM N N SER 1.A 1 101 . 32.364 0.617 17.714 1.00 22.51 101 1.A 765 ? 1 +ATOM C CA SER 1.A 1 101 . 32.194 0.647 16.324 1.00 4.89 101 1.A 766 ? 1 +ATOM C C SER 1.A 1 101 . 31.163 -0.322 15.990 1.00 14.75 101 1.A 767 ? 1 +ATOM O O SER 1.A 1 101 . 31.155 -1.366 16.578 1.00 24.73 101 1.A 768 ? 1 +ATOM C CB SER 1.A 1 101 . 33.429 0.057 15.745 1.00 4.00 101 1.A 769 ? 1 +ATOM O OG SER 1.A 1 101 . 34.230 1.156 15.412 1.00 22.31 101 1.A 770 ? 1 +ATOM N N SER 1.A 1 102 . 30.396 -0.040 14.973 1.00 30.36 102 1.A 771 ? 1 +ATOM C CA SER 1.A 1 102 . 29.396 -0.974 14.504 1.00 27.48 102 1.A 772 ? 1 +ATOM C C SER 1.A 1 102 . 30.083 -2.108 13.769 1.00 35.81 102 1.A 773 ? 1 +ATOM O O SER 1.A 1 102 . 30.973 -1.837 12.977 1.00 33.38 102 1.A 774 ? 1 +ATOM C CB SER 1.A 1 102 . 28.515 -0.257 13.495 1.00 23.56 102 1.A 775 ? 1 +ATOM O OG SER 1.A 1 102 . 27.589 -1.188 12.984 1.00 42.78 102 1.A 776 ? 1 +ATOM N N VAL 1.A 1 103 . 29.697 -3.381 14.020 1.00 50.28 103 1.A 777 ? 1 +ATOM C CA VAL 1.A 1 103 . 30.252 -4.565 13.288 1.00 41.10 103 1.A 778 ? 1 +ATOM C C VAL 1.A 1 103 . 29.068 -5.386 12.666 1.00 31.43 103 1.A 779 ? 1 +ATOM O O VAL 1.A 1 103 . 27.915 -5.067 12.984 1.00 33.81 103 1.A 780 ? 1 +ATOM C CB VAL 1.A 1 103 . 31.353 -5.430 14.016 1.00 36.71 103 1.A 781 ? 1 +ATOM C CG1 VAL 1.A 1 103 . 32.606 -4.690 14.531 1.00 21.58 103 1.A 782 ? 1 +ATOM C CG2 VAL 1.A 1 103 . 30.836 -6.379 15.103 1.00 37.74 103 1.A 783 ? 1 +ATOM N N ASN 1.A 1 104 . 29.280 -6.391 11.756 1.00 27.04 104 1.A 784 ? 1 +ATOM C CA ASN 1.A 1 104 . 28.109 -7.165 11.274 1.00 40.83 104 1.A 785 ? 1 +ATOM C C ASN 1.A 1 104 . 28.007 -8.560 11.845 1.00 39.28 104 1.A 786 ? 1 +ATOM O O ASN 1.A 1 104 . 27.107 -9.304 11.507 1.00 40.07 104 1.A 787 ? 1 +ATOM C CB ASN 1.A 1 104 . 27.657 -7.115 9.798 1.00 51.34 104 1.A 788 ? 1 +ATOM C CG ASN 1.A 1 104 . 26.173 -7.485 9.649 1.00 90.00 104 1.A 789 ? 1 +ATOM O OD1 ASN 1.A 1 104 . 25.789 -8.293 8.780 1.00 69.36 104 1.A 790 ? 1 +ATOM N ND2 ASN 1.A 1 104 . 25.335 -6.970 10.556 1.00 66.10 104 1.A 791 ? 1 +ATOM N N ASP 1.A 1 105 . 28.921 -8.896 12.741 1.00 43.65 105 1.A 792 ? 1 +ATOM C CA ASP 1.A 1 105 . 28.847 -10.169 13.386 1.00 51.41 105 1.A 793 ? 1 +ATOM C C ASP 1.A 1 105 . 29.288 -10.248 14.858 1.00 41.92 105 1.A 794 ? 1 +ATOM O O ASP 1.A 1 105 . 30.410 -9.809 15.220 1.00 30.69 105 1.A 795 ? 1 +ATOM C CB ASP 1.A 1 105 . 29.401 -11.327 12.528 1.00 60.35 105 1.A 796 ? 1 +ATOM C CG ASP 1.A 1 105 . 28.493 -12.500 12.690 1.00 61.61 105 1.A 797 ? 1 +ATOM O OD1 ASP 1.A 1 105 . 27.428 -12.581 12.093 1.00 89.28 105 1.A 798 ? 1 +ATOM O OD2 ASP 1.A 1 105 . 28.778 -13.191 13.773 1.00 85.67 105 1.A 799 ? 1 +ATOM N N ILE 1.A 1 106 . 28.441 -10.935 15.670 1.00 30.82 106 1.A 800 ? 1 +ATOM C CA ILE 1.A 1 106 . 28.773 -11.182 17.069 1.00 31.51 106 1.A 801 ? 1 +ATOM C C ILE 1.A 1 106 . 30.138 -11.794 17.141 1.00 31.86 106 1.A 802 ? 1 +ATOM O O ILE 1.A 1 106 . 30.785 -11.792 18.186 1.00 52.04 106 1.A 803 ? 1 +ATOM C CB ILE 1.A 1 106 . 27.840 -12.131 17.800 1.00 29.19 106 1.A 804 ? 1 +ATOM C CG1 ILE 1.A 1 106 . 27.126 -12.960 16.758 1.00 31.18 106 1.A 805 ? 1 +ATOM C CG2 ILE 1.A 1 106 . 26.832 -11.412 18.708 1.00 27.18 106 1.A 806 ? 1 +ATOM C CD1 ILE 1.A 1 106 . 25.813 -13.520 17.284 1.00 90.00 106 1.A 807 ? 1 +ATOM N N GLY 1.A 1 107 . 30.567 -12.364 16.044 1.00 13.66 107 1.A 808 ? 1 +ATOM C CA GLY 1.A 1 107 . 31.888 -13.008 16.032 1.00 12.27 107 1.A 809 ? 1 +ATOM C C GLY 1.A 1 107 . 32.998 -12.026 15.725 1.00 19.95 107 1.A 810 ? 1 +ATOM O O GLY 1.A 1 107 . 34.145 -12.425 15.604 1.00 32.11 107 1.A 811 ? 1 +ATOM N N ASP 1.A 1 108 . 32.664 -10.742 15.555 1.00 17.66 108 1.A 812 ? 1 +ATOM C CA ASP 1.A 1 108 . 33.701 -9.745 15.277 1.00 20.08 108 1.A 813 ? 1 +ATOM C C ASP 1.A 1 108 . 33.694 -8.654 16.328 1.00 23.78 108 1.A 814 ? 1 +ATOM O O ASP 1.A 1 108 . 34.445 -7.726 16.237 1.00 24.35 108 1.A 815 ? 1 +ATOM C CB ASP 1.A 1 108 . 33.408 -8.976 14.005 1.00 15.55 108 1.A 816 ? 1 +ATOM C CG ASP 1.A 1 108 . 33.782 -9.543 12.679 1.00 42.27 108 1.A 817 ? 1 +ATOM O OD1 ASP 1.A 1 108 . 34.936 -10.225 12.638 1.00 28.23 108 1.A 818 ? 1 +ATOM O OD2 ASP 1.A 1 108 . 33.137 -9.189 11.708 1.00 32.11 108 1.A 819 ? 1 +ATOM N N ASP 1.A 1 109 . 32.750 -8.739 17.234 1.00 25.77 109 1.A 820 ? 1 +ATOM C CA ASP 1.A 1 109 . 32.546 -7.812 18.294 1.00 25.82 109 1.A 821 ? 1 +ATOM C C ASP 1.A 1 109 . 33.803 -7.510 19.126 1.00 25.30 109 1.A 822 ? 1 +ATOM O O ASP 1.A 1 109 . 34.004 -6.406 19.643 1.00 22.01 109 1.A 823 ? 1 +ATOM C CB ASP 1.A 1 109 . 31.549 -8.539 19.204 1.00 16.89 109 1.A 824 ? 1 +ATOM C CG ASP 1.A 1 109 . 31.391 -7.877 20.560 1.00 17.64 109 1.A 825 ? 1 +ATOM O OD1 ASP 1.A 1 109 . 30.648 -6.961 20.744 1.00 16.18 109 1.A 826 ? 1 +ATOM O OD2 ASP 1.A 1 109 . 32.097 -8.412 21.520 1.00 12.12 109 1.A 827 ? 1 +ATOM N N TRP 1.A 1 110 . 34.606 -8.557 19.338 1.00 19.63 110 1.A 828 ? 1 +ATOM C CA TRP 1.A 1 110 . 35.858 -8.511 20.130 1.00 15.52 110 1.A 829 ? 1 +ATOM C C TRP 1.A 1 110 . 36.807 -7.381 19.789 1.00 25.47 110 1.A 830 ? 1 +ATOM O O TRP 1.A 1 110 . 37.808 -7.155 20.483 1.00 31.31 110 1.A 831 ? 1 +ATOM C CB TRP 1.A 1 110 . 36.666 -9.830 20.040 1.00 9.77 110 1.A 832 ? 1 +ATOM C CG TRP 1.A 1 110 . 37.498 -10.031 18.772 1.00 27.99 110 1.A 833 ? 1 +ATOM C CD1 TRP 1.A 1 110 . 37.170 -10.887 17.776 1.00 20.03 110 1.A 834 ? 1 +ATOM C CD2 TRP 1.A 1 110 . 38.757 -9.404 18.350 1.00 28.63 110 1.A 835 ? 1 +ATOM N NE1 TRP 1.A 1 110 . 38.093 -10.816 16.758 1.00 17.39 110 1.A 836 ? 1 +ATOM C CE2 TRP 1.A 1 110 . 39.064 -9.938 17.059 1.00 17.20 110 1.A 837 ? 1 +ATOM C CE3 TRP 1.A 1 110 . 39.640 -8.441 18.910 1.00 32.21 110 1.A 838 ? 1 +ATOM C CZ2 TRP 1.A 1 110 . 40.192 -9.545 16.327 1.00 20.82 110 1.A 839 ? 1 +ATOM C CZ3 TRP 1.A 1 110 . 40.783 -8.074 18.206 1.00 27.40 110 1.A 840 ? 1 +ATOM C CH2 TRP 1.A 1 110 . 41.042 -8.622 16.927 1.00 28.86 110 1.A 841 ? 1 +ATOM N N LYS 1.A 1 111 . 36.535 -6.726 18.672 1.00 19.20 111 1.A 842 ? 1 +ATOM C CA LYS 1.A 1 111 . 37.415 -5.701 18.202 1.00 18.96 111 1.A 843 ? 1 +ATOM C C LYS 1.A 1 111 . 36.688 -4.460 18.019 1.00 14.33 111 1.A 844 ? 1 +ATOM O O LYS 1.A 1 111 . 37.299 -3.503 17.647 1.00 27.26 111 1.A 845 ? 1 +ATOM C CB LYS 1.A 1 111 . 38.109 -6.028 16.908 1.00 20.61 111 1.A 846 ? 1 +ATOM C CG LYS 1.A 1 111 . 37.148 -6.245 15.750 1.00 9.07 111 1.A 847 ? 1 +ATOM C CD LYS 1.A 1 111 . 37.922 -6.511 14.485 1.00 33.80 111 1.A 848 ? 1 +ATOM C CE LYS 1.A 1 111 . 37.123 -7.237 13.425 1.00 43.82 111 1.A 849 ? 1 +ATOM N NZ LYS 1.A 1 111 . 37.963 -8.061 12.529 1.00 71.46 111 1.A 850 ? 1 +ATOM N N ALA 1.A 1 112 . 35.390 -4.534 18.254 1.00 5.93 112 1.A 851 ? 1 +ATOM C CA ALA 1.A 1 112 . 34.498 -3.407 18.217 1.00 4.00 112 1.A 852 ? 1 +ATOM C C ALA 1.A 1 112 . 34.819 -2.254 19.168 1.00 10.38 112 1.A 853 ? 1 +ATOM O O ALA 1.A 1 112 . 34.047 -1.267 19.163 1.00 28.19 112 1.A 854 ? 1 +ATOM C CB ALA 1.A 1 112 . 33.133 -3.864 18.624 1.00 4.00 112 1.A 855 ? 1 +ATOM N N THR 1.A 1 113 . 35.868 -2.357 20.010 1.00 13.76 113 1.A 856 ? 1 +ATOM C CA THR 1.A 1 113 . 36.066 -1.310 21.011 1.00 9.96 113 1.A 857 ? 1 +ATOM C C THR 1.A 1 113 . 37.463 -0.885 21.361 1.00 14.78 113 1.A 858 ? 1 +ATOM O O THR 1.A 1 113 . 38.291 -1.698 21.816 1.00 24.66 113 1.A 859 ? 1 +ATOM C CB THR 1.A 1 113 . 35.322 -1.606 22.322 1.00 11.97 113 1.A 860 ? 1 +ATOM O OG1 THR 1.A 1 113 . 34.000 -2.075 22.110 1.00 33.26 113 1.A 861 ? 1 +ATOM C CG2 THR 1.A 1 113 . 35.332 -0.368 23.187 1.00 23.13 113 1.A 862 ? 1 +ATOM N N ARG 1.A 1 114 . 37.583 0.443 21.239 1.00 4.00 114 1.A 863 ? 1 +ATOM C CA ARG 1.A 1 114 . 38.750 1.302 21.472 1.00 26.92 114 1.A 864 ? 1 +ATOM C C ARG 1.A 1 114 . 38.655 2.083 22.833 1.00 26.11 114 1.A 865 ? 1 +ATOM O O ARG 1.A 1 114 . 37.598 2.337 23.407 1.00 15.19 114 1.A 866 ? 1 +ATOM C CB ARG 1.A 1 114 . 38.899 2.322 20.285 1.00 8.53 114 1.A 867 ? 1 +ATOM C CG ARG 1.A 1 114 . 39.439 1.700 18.997 1.00 43.57 114 1.A 868 ? 1 +ATOM C CD ARG 1.A 1 114 . 38.703 2.172 17.743 1.00 43.04 114 1.A 869 ? 1 +ATOM N NE ARG 1.A 1 114 . 39.601 2.715 16.724 1.00 35.16 114 1.A 870 ? 1 +ATOM C CZ ARG 1.A 1 114 . 39.639 2.311 15.452 1.00 36.07 114 1.A 871 ? 1 +ATOM N NH1 ARG 1.A 1 114 . 38.853 1.361 14.982 1.00 39.48 114 1.A 872 ? 1 +ATOM N NH2 ARG 1.A 1 114 . 40.496 2.889 14.616 1.00 48.68 114 1.A 873 ? 1 +ATOM N N VAL 1.A 1 115 . 39.774 2.531 23.352 1.00 16.84 115 1.A 874 ? 1 +ATOM C CA VAL 1.A 1 115 . 39.669 3.246 24.566 1.00 16.11 115 1.A 875 ? 1 +ATOM C C VAL 1.A 1 115 . 40.720 4.313 24.632 1.00 16.49 115 1.A 876 ? 1 +ATOM O O VAL 1.A 1 115 . 41.827 4.086 24.123 1.00 21.04 115 1.A 877 ? 1 +ATOM C CB VAL 1.A 1 115 . 39.880 2.256 25.718 1.00 29.56 115 1.A 878 ? 1 +ATOM C CG1 VAL 1.A 1 115 . 41.309 1.722 25.607 1.00 6.29 115 1.A 879 ? 1 +ATOM C CG2 VAL 1.A 1 115 . 39.599 2.892 27.106 1.00 4.00 115 1.A 880 ? 1 +ATOM N N GLY 1.A 1 116 . 40.366 5.437 25.321 1.00 16.60 116 1.A 881 ? 1 +ATOM C CA GLY 1.A 1 116 . 41.305 6.529 25.598 1.00 16.82 116 1.A 882 ? 1 +ATOM C C GLY 1.A 1 116 . 40.835 7.606 26.599 1.00 14.37 116 1.A 883 ? 1 +ATOM O O GLY 1.A 1 116 . 39.763 7.522 27.247 1.00 20.48 116 1.A 884 ? 1 +ATOM N N ILE 1.A 1 117 . 41.638 8.681 26.647 1.00 11.56 117 1.A 885 ? 1 +ATOM C CA ILE 1.A 1 117 . 41.271 9.854 27.405 1.00 20.21 117 1.A 886 ? 1 +ATOM C C ILE 1.A 1 117 . 40.893 11.033 26.556 1.00 17.02 117 1.A 887 ? 1 +ATOM O O ILE 1.A 1 117 . 40.920 11.019 25.318 1.00 39.24 117 1.A 888 ? 1 +ATOM C CB ILE 1.A 1 117 . 42.307 10.453 28.354 1.00 31.83 117 1.A 889 ? 1 +ATOM C CG1 ILE 1.A 1 117 . 43.531 10.914 27.694 1.00 12.99 117 1.A 890 ? 1 +ATOM C CG2 ILE 1.A 1 117 . 42.760 9.550 29.456 1.00 20.47 117 1.A 891 ? 1 +ATOM C CD1 ILE 1.A 1 117 . 44.614 10.399 28.609 1.00 41.31 117 1.A 892 ? 1 +ATOM N N ASN 1.A 1 118 . 40.641 12.072 27.338 1.00 4.64 118 1.A 893 ? 1 +ATOM C CA ASN 1.A 1 118 . 40.350 13.427 26.970 1.00 16.67 118 1.A 894 ? 1 +ATOM C C ASN 1.A 1 118 . 40.309 14.392 28.142 1.00 28.56 118 1.A 895 ? 1 +ATOM O O ASN 1.A 1 118 . 39.731 14.170 29.182 1.00 31.95 118 1.A 896 ? 1 +ATOM C CB ASN 1.A 1 118 . 39.048 13.575 26.200 1.00 22.48 118 1.A 897 ? 1 +ATOM C CG ASN 1.A 1 118 . 39.271 13.495 24.720 1.00 35.04 118 1.A 898 ? 1 +ATOM O OD1 ASN 1.A 1 118 . 38.553 12.753 24.079 1.00 20.67 118 1.A 899 ? 1 +ATOM N ND2 ASN 1.A 1 118 . 40.351 14.097 24.213 1.00 4.00 118 1.A 900 ? 1 +ATOM N N ILE 1.A 1 119 . 40.847 15.543 27.924 1.00 36.37 119 1.A 901 ? 1 +ATOM C CA ILE 1.A 1 119 . 40.812 16.561 28.930 1.00 29.02 119 1.A 902 ? 1 +ATOM C C ILE 1.A 1 119 . 39.941 17.724 28.495 1.00 22.86 119 1.A 903 ? 1 +ATOM O O ILE 1.A 1 119 . 40.052 18.303 27.416 1.00 28.10 119 1.A 904 ? 1 +ATOM C CB ILE 1.A 1 119 . 42.247 16.961 29.262 1.00 22.81 119 1.A 905 ? 1 +ATOM C CG1 ILE 1.A 1 119 . 42.986 15.656 29.439 1.00 23.78 119 1.A 906 ? 1 +ATOM C CG2 ILE 1.A 1 119 . 42.361 17.727 30.578 1.00 16.63 119 1.A 907 ? 1 +ATOM C CD1 ILE 1.A 1 119 . 44.383 15.827 30.019 1.00 13.11 119 1.A 908 ? 1 +ATOM N N PHE 1.A 1 120 . 39.027 18.087 29.314 1.00 21.80 120 1.A 909 ? 1 +ATOM C CA PHE 1.A 1 120 . 38.293 19.241 28.887 1.00 28.97 120 1.A 910 ? 1 +ATOM C C PHE 1.A 1 120 . 38.579 20.407 29.777 1.00 39.83 120 1.A 911 ? 1 +ATOM O O PHE 1.A 1 120 . 38.847 20.298 30.971 1.00 34.58 120 1.A 912 ? 1 +ATOM C CB PHE 1.A 1 120 . 36.785 19.083 28.693 1.00 24.13 120 1.A 913 ? 1 +ATOM C CG PHE 1.A 1 120 . 36.444 17.877 27.889 1.00 29.81 120 1.A 914 ? 1 +ATOM C CD1 PHE 1.A 1 120 . 36.887 16.601 28.255 1.00 24.01 120 1.A 915 ? 1 +ATOM C CD2 PHE 1.A 1 120 . 35.720 18.050 26.705 1.00 31.22 120 1.A 916 ? 1 +ATOM C CE1 PHE 1.A 1 120 . 36.560 15.501 27.456 1.00 20.73 120 1.A 917 ? 1 +ATOM C CE2 PHE 1.A 1 120 . 35.364 16.955 25.915 1.00 22.78 120 1.A 918 ? 1 +ATOM C CZ PHE 1.A 1 120 . 35.819 15.681 26.281 1.00 12.91 120 1.A 919 ? 1 +ATOM N N THR 1.A 1 121 . 38.559 21.539 29.143 1.00 54.18 121 1.A 920 ? 1 +ATOM C CA THR 1.A 1 121 . 38.722 22.777 29.825 1.00 49.47 121 1.A 921 ? 1 +ATOM C C THR 1.A 1 121 . 37.650 23.622 29.276 1.00 46.09 121 1.A 922 ? 1 +ATOM O O THR 1.A 1 121 . 36.790 23.099 28.576 1.00 39.27 121 1.A 923 ? 1 +ATOM C CB THR 1.A 1 121 . 40.098 23.453 29.797 1.00 35.90 121 1.A 924 ? 1 +ATOM O OG1 THR 1.A 1 121 . 40.894 22.861 28.814 1.00 60.49 121 1.A 925 ? 1 +ATOM C CG2 THR 1.A 1 121 . 40.761 23.334 31.166 0.00 57.72 121 1.A 926 ? 1 +ATOM N N ARG 1.A 1 122 . 37.692 24.891 29.633 1.00 57.26 122 1.A 927 ? 1 +ATOM C CA ARG 1.A 1 122 . 36.667 25.838 29.239 1.00 49.05 122 1.A 928 ? 1 +ATOM C C ARG 1.A 1 122 . 37.132 26.777 28.150 1.00 46.44 122 1.A 929 ? 1 +ATOM O O ARG 1.A 1 122 . 38.342 26.956 27.913 1.00 42.60 122 1.A 930 ? 1 +ATOM C CB ARG 1.A 1 122 . 36.216 26.617 30.470 1.00 33.04 122 1.A 931 ? 1 +ATOM C CG ARG 1.A 1 122 . 35.602 25.727 31.534 1.00 82.81 122 1.A 932 ? 1 +ATOM C CD ARG 1.A 1 122 . 34.581 26.448 32.395 1.00 12.32 122 1.A 933 ? 1 +ATOM N NE ARG 1.A 1 122 . 33.184 26.009 32.262 1.00 26.76 122 1.A 934 ? 1 +ATOM C CZ ARG 1.A 1 122 . 32.317 25.747 33.295 1.00 44.99 122 1.A 935 ? 1 +ATOM N NH1 ARG 1.A 1 122 . 32.628 25.846 34.591 1.00 51.81 122 1.A 936 ? 1 +ATOM N NH2 ARG 1.A 1 122 . 31.059 25.463 33.003 1.00 47.71 122 1.A 937 ? 1 +ATOM N N LEU 1.A 1 123 . 36.169 27.379 27.473 1.00 44.40 123 1.A 938 ? 1 +ATOM C CA LEU 1.A 1 123 . 36.575 28.349 26.492 1.00 55.26 123 1.A 939 ? 1 +ATOM C C LEU 1.A 1 123 . 36.326 29.728 27.061 1.00 63.44 123 1.A 940 ? 1 +ATOM O O LEU 1.A 1 123 . 35.492 29.851 27.954 1.00 73.88 123 1.A 941 ? 1 +ATOM C CB LEU 1.A 1 123 . 35.860 28.148 25.165 0.00 56.30 123 1.A 942 ? 1 +ATOM C CG LEU 1.A 1 123 . 36.405 26.937 24.440 1.00 30.40 123 1.A 943 ? 1 +ATOM C CD1 LEU 1.A 1 123 . 35.515 26.672 23.238 1.00 13.14 123 1.A 944 ? 1 +ATOM C CD2 LEU 1.A 1 123 . 37.844 27.211 24.011 1.00 14.20 123 1.A 945 ? 1 +ATOM N N ARG 1.A 1 124 . 37.058 30.744 26.592 1.00 51.24 124 1.A 946 ? 1 +ATOM C CA ARG 1.A 1 124 . 36.837 32.110 27.062 0.00 41.83 124 1.A 947 ? 1 +ATOM C C ARG 1.A 1 124 . 35.637 32.741 26.356 0.00 34.47 124 1.A 948 ? 1 +ATOM O O ARG 1.A 1 124 . 35.037 32.125 25.478 0.00 32.32 124 1.A 949 ? 1 +ATOM C CB ARG 1.A 1 124 . 38.078 32.993 26.961 0.00 40.79 124 1.A 950 ? 1 +ATOM C CG ARG 1.A 1 124 . 38.758 32.949 25.597 0.00 27.99 124 1.A 951 ? 1 +ATOM C CD ARG 1.A 1 124 . 39.971 33.870 25.509 0.00 27.99 124 1.A 952 ? 1 +ATOM N NE ARG 1.A 1 124 . 39.634 35.281 25.678 0.00 27.99 124 1.A 953 ? 1 +ATOM C CZ ARG 1.A 1 124 . 40.123 36.056 26.644 0.00 27.99 124 1.A 954 ? 1 +ATOM N NH1 ARG 1.A 1 124 . 40.971 35.592 27.559 0.00 27.99 124 1.A 955 ? 1 +ATOM N NH2 ARG 1.A 1 124 . 39.744 37.329 26.704 0.00 27.99 124 1.A 956 ? 1 +ATOM N N THR 1.A 1 125 . 35.290 33.970 26.746 0.00 31.08 125 1.A 957 ? 1 +ATOM C CA THR 1.A 1 125 . 34.157 34.683 26.168 0.00 29.13 125 1.A 958 ? 1 +ATOM C C THR 1.A 1 125 . 32.832 33.977 26.416 0.00 28.36 125 1.A 959 ? 1 +ATOM O O THR 1.A 1 125 . 32.717 32.784 26.060 0.00 28.15 125 1.A 960 ? 1 +ATOM C CB THR 1.A 1 125 . 34.341 35.018 24.674 0.00 28.74 125 1.A 961 ? 1 +ATOM O OG1 THR 1.A 1 125 . 35.484 35.831 24.497 0.00 27.99 125 1.A 962 ? 1 +ATOM C CG2 THR 1.A 1 125 . 33.105 35.742 24.150 0.00 27.99 125 1.A 963 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.A 1 LYS 3 1.A 3 ? +1.A 1 CYS 4 1.A 4 ? +1.A 1 SER 5 1.A 5 ? +1.A 1 LEU 6 1.A 6 ? +1.A 1 THR 7 1.A 7 ? +1.A 1 GLY 8 1.A 8 ? +1.A 1 LYS 9 1.A 9 ? +1.A 1 TRP 10 1.A 10 ? +1.A 1 THR 11 1.A 11 ? +1.A 1 ASN 12 1.A 12 ? +1.A 1 ASP 13 1.A 13 ? +1.A 1 LEU 14 1.A 14 ? +1.A 1 GLY 15 1.A 15 ? +1.A 1 SER 16 1.A 16 ? +1.A 1 ASN 17 1.A 17 ? +1.A 1 MET 18 1.A 18 ? +1.A 1 THR 19 1.A 19 ? +1.A 1 ILE 20 1.A 20 ? +1.A 1 GLY 21 1.A 21 ? +1.A 1 ALA 22 1.A 22 ? +1.A 1 VAL 23 1.A 23 ? +1.A 1 ASN 24 1.A 24 ? +1.A 1 SER 25 1.A 25 ? +1.A 1 ARG 26 1.A 26 ? +1.A 1 GLY 27 1.A 27 ? +1.A 1 GLU 28 1.A 28 ? +1.A 1 PHE 29 1.A 29 ? +1.A 1 THR 30 1.A 30 ? +1.A 1 GLY 31 1.A 31 ? +1.A 1 THR 32 1.A 32 ? +1.A 1 TYR 33 1.A 33 ? +1.A 1 THR 34 1.A 34 ? +1.A 1 THR 35 1.A 35 ? +1.A 1 ALA 36 1.A 36 ? +1.A 1 VAL 37 1.A 37 ? +1.A 1 THR 38 1.A 38 ? +1.A 1 ALA 39 1.A 39 ? +1.A 1 THR 40 1.A 40 ? +1.A 1 SER 41 1.A 41 ? +1.A 1 ASN 42 1.A 42 ? +1.A 1 GLU 43 1.A 43 ? +1.A 1 ILE 44 1.A 44 ? +1.A 1 LYS 45 1.A 45 ? +1.A 1 GLU 46 1.A 46 ? +1.A 1 SER 47 1.A 47 ? +1.A 1 PRO 48 1.A 48 ? +1.A 1 LEU 49 1.A 49 ? +1.A 1 HIS 50 1.A 50 ? +1.A 1 GLY 51 1.A 51 ? +1.A 1 THR 52 1.A 52 ? +1.A 1 GLU 53 1.A 53 ? +1.A 1 ASN 54 1.A 54 ? +1.A 1 THR 55 1.A 55 ? +1.A 1 ILE 56 1.A 56 ? +1.A 1 ASN 57 1.A 57 ? +1.A 1 LYS 58 1.A 58 ? +1.A 1 ARG 59 1.A 59 ? +1.A 1 THR 60 1.A 60 ? +1.A 1 GLN 61 1.A 61 ? +1.A 1 PRO 62 1.A 62 ? +1.A 1 THR 63 1.A 63 ? +1.A 1 PHE 64 1.A 64 ? +1.A 1 GLY 65 1.A 65 ? +1.A 1 PHE 66 1.A 66 ? +1.A 1 THR 67 1.A 67 ? +1.A 1 VAL 68 1.A 68 ? +1.A 1 ASN 69 1.A 69 ? +1.A 1 TRP 70 1.A 70 ? +1.A 1 LYS 71 1.A 71 ? +1.A 1 PHE 72 1.A 72 ? +1.A 1 SER 73 1.A 73 ? +1.A 1 GLU 74 1.A 74 ? +1.A 1 SER 75 1.A 75 ? +1.A 1 THR 76 1.A 76 ? +1.A 1 THR 77 1.A 77 ? +1.A 1 VAL 78 1.A 78 ? +1.A 1 PHE 79 1.A 79 ? +1.A 1 THR 80 1.A 80 ? +1.A 1 GLY 81 1.A 81 ? +1.A 1 GLN 82 1.A 82 ? +1.A 1 CYS 83 1.A 83 ? +1.A 1 PHE 84 1.A 84 ? +1.A 1 ILE 85 1.A 85 ? +1.A 1 ASP 86 1.A 86 ? +1.A 1 ARG 87 1.A 87 ? +1.A 1 ASN 88 1.A 88 ? +1.A 1 GLY 89 1.A 89 ? +1.A 1 LYS 90 1.A 90 ? +1.A 1 GLU 91 1.A 91 ? +1.A 1 VAL 92 1.A 92 ? +1.A 1 LEU 93 1.A 93 ? +1.A 1 LYS 94 1.A 94 ? +1.A 1 THR 95 1.A 95 ? +1.A 1 MET 96 1.A 96 ? +1.A 1 TRP 97 1.A 97 ? +1.A 1 LEU 98 1.A 98 ? +1.A 1 LEU 99 1.A 99 ? +1.A 1 ARG 100 1.A 100 ? +1.A 1 SER 101 1.A 101 ? +1.A 1 SER 102 1.A 102 ? +1.A 1 VAL 103 1.A 103 ? +1.A 1 ASN 104 1.A 104 ? +1.A 1 ASP 105 1.A 105 ? +1.A 1 ILE 106 1.A 106 ? +1.A 1 GLY 107 1.A 107 ? +1.A 1 ASP 108 1.A 108 ? +1.A 1 ASP 109 1.A 109 ? +1.A 1 TRP 110 1.A 110 ? +1.A 1 LYS 111 1.A 111 ? +1.A 1 ALA 112 1.A 112 ? +1.A 1 THR 113 1.A 113 ? +1.A 1 ARG 114 1.A 114 ? +1.A 1 VAL 115 1.A 115 ? +1.A 1 GLY 116 1.A 116 ? +1.A 1 ILE 117 1.A 117 ? +1.A 1 ASN 118 1.A 118 ? +1.A 1 ILE 119 1.A 119 ? +1.A 1 PHE 120 1.A 120 ? +1.A 1 THR 121 1.A 121 ? +1.A 1 ARG 122 1.A 122 ? +1.A 1 LEU 123 1.A 123 ? +1.A 1 ARG 124 1.A 124 ? +1.A 1 THR 125 1.A 125 ? +# diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/sequences.fasta b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/sequences.fasta new file mode 100644 index 000000000..34b314556 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/sequences.fasta @@ -0,0 +1,2 @@ +>1.A +ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE diff --git a/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/system.cif b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/system.cif new file mode 100644 index 000000000..ef3ef6189 --- /dev/null +++ b/tests/test_data/reconstructed_systems/1avd__1__1.A__1.C/system.cif @@ -0,0 +1,1318 @@ +data_1avd__1__1.A__1.C +loop_ +_entity.id +_entity.type +1 polymer +2 non-polymer +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRTQKE +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.mon_id +_entity_poly_seq.num +_entity_poly_seq.hetero +1 ALA 1 n +1 ARG 2 n +1 LYS 3 n +1 CYS 4 n +1 SER 5 n +1 LEU 6 n +1 THR 7 n +1 GLY 8 n +1 LYS 9 n +1 TRP 10 n +1 THR 11 n +1 ASN 12 n +1 ASP 13 n +1 LEU 14 n +1 GLY 15 n +1 SER 16 n +1 ASN 17 n +1 MET 18 n +1 THR 19 n +1 ILE 20 n +1 GLY 21 n +1 ALA 22 n +1 VAL 23 n +1 ASN 24 n +1 SER 25 n +1 ARG 26 n +1 GLY 27 n +1 GLU 28 n +1 PHE 29 n +1 THR 30 n +1 GLY 31 n +1 THR 32 n +1 TYR 33 n +1 THR 34 n +1 THR 35 n +1 ALA 36 n +1 VAL 37 n +1 THR 38 n +1 ALA 39 n +1 THR 40 n +1 SER 41 n +1 ASN 42 n +1 GLU 43 n +1 ILE 44 n +1 LYS 45 n +1 GLU 46 n +1 SER 47 n +1 PRO 48 n +1 LEU 49 n +1 HIS 50 n +1 GLY 51 n +1 THR 52 n +1 GLU 53 n +1 ASN 54 n +1 THR 55 n +1 ILE 56 n +1 ASN 57 n +1 LYS 58 n +1 ARG 59 n +1 THR 60 n +1 GLN 61 n +1 PRO 62 n +1 THR 63 n +1 PHE 64 n +1 GLY 65 n +1 PHE 66 n +1 THR 67 n +1 VAL 68 n +1 ASN 69 n +1 TRP 70 n +1 LYS 71 n +1 PHE 72 n +1 SER 73 n +1 GLU 74 n +1 SER 75 n +1 THR 76 n +1 THR 77 n +1 VAL 78 n +1 PHE 79 n +1 THR 80 n +1 GLY 81 n +1 GLN 82 n +1 CYS 83 n +1 PHE 84 n +1 ILE 85 n +1 ASP 86 n +1 ARG 87 n +1 ASN 88 n +1 GLY 89 n +1 LYS 90 n +1 GLU 91 n +1 VAL 92 n +1 LEU 93 n +1 LYS 94 n +1 THR 95 n +1 MET 96 n +1 TRP 97 n +1 LEU 98 n +1 LEU 99 n +1 ARG 100 n +1 SER 101 n +1 SER 102 n +1 VAL 103 n +1 ASN 104 n +1 ASP 105 n +1 ILE 106 n +1 GLY 107 n +1 ASP 108 n +1 ASP 109 n +1 TRP 110 n +1 LYS 111 n +1 ALA 112 n +1 THR 113 n +1 ARG 114 n +1 VAL 115 n +1 GLY 116 n +1 ILE 117 n +1 ASN 118 n +1 ILE 119 n +1 PHE 120 n +1 THR 121 n +1 ARG 122 n +1 LEU 123 n +1 ARG 124 n +1 THR 125 n +1 GLN 126 n +1 LYS 127 n +1 GLU 128 n +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +ALA "L-PEPTIDE LINKING" ALANINE +ARG "L-PEPTIDE LINKING" ARGININE +ASN "L-PEPTIDE LINKING" ASPARAGINE +ASP "L-PEPTIDE LINKING" "ASPARTIC ACID" +CYS "L-PEPTIDE LINKING" CYSTEINE +GLN "L-PEPTIDE LINKING" GLUTAMINE +GLU "L-PEPTIDE LINKING" "GLUTAMIC ACID" +GLY "PEPTIDE LINKING" GLYCINE +HIS "L-PEPTIDE LINKING" HISTIDINE +ILE "L-PEPTIDE LINKING" ISOLEUCINE +LEU "L-PEPTIDE LINKING" LEUCINE +LYS "L-PEPTIDE LINKING" LYSINE +MET "L-PEPTIDE LINKING" METHIONINE +NAG D-SACCHARIDE 2-acetamido-2-deoxy-beta-D-glucopyranose +PHE "L-PEPTIDE LINKING" PHENYLALANINE +PRO "L-PEPTIDE LINKING" PROLINE +SER "L-PEPTIDE LINKING" SERINE +THR "L-PEPTIDE LINKING" THREONINE +TRP "L-PEPTIDE LINKING" TRYPTOPHAN +TYR "L-PEPTIDE LINKING" TYROSINE +VAL "L-PEPTIDE LINKING" VALINE +# +loop_ +_struct_asym.id +_struct_asym.entity_id +1.A 1 +1.C 2 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.label_alt_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.id +_atom_site.pdbx_PDB_ins_code +_atom_site.pdbx_PDB_model_num +ATOM N N LYS 1.A 1 3 . 31.221 22.957 43.101 1.00 54.39 3 1.A 0 ? 1 +ATOM C CA LYS 1.A 1 3 . 31.828 24.118 42.476 1.00 49.68 3 1.A 1 ? 1 +ATOM C C LYS 1.A 1 3 . 31.979 23.854 41.021 0.00 48.07 3 1.A 2 ? 1 +ATOM O O LYS 1.A 1 3 . 31.496 24.598 40.166 0.00 48.08 3 1.A 3 ? 1 +ATOM C CB LYS 1.A 1 3 . 33.178 24.436 43.069 1.00 49.69 3 1.A 4 ? 1 +ATOM C CG LYS 1.A 1 3 . 33.279 25.867 43.567 1.00 29.38 3 1.A 5 ? 1 +ATOM C CD LYS 1.A 1 3 . 33.230 25.978 45.078 1.00 70.62 3 1.A 6 ? 1 +ATOM C CE LYS 1.A 1 3 . 33.639 27.363 45.543 0.00 27.99 3 1.A 7 ? 1 +ATOM N NZ LYS 1.A 1 3 . 34.000 27.411 46.965 0.00 27.99 3 1.A 8 ? 1 +ATOM N N CYS 1.A 1 4 . 32.675 22.766 40.785 0.00 46.16 4 1.A 9 ? 1 +ATOM C CA CYS 1.A 1 4 . 32.866 22.302 39.463 1.00 44.27 4 1.A 10 ? 1 +ATOM C C CYS 1.A 1 4 . 31.473 22.201 38.870 1.00 44.00 4 1.A 11 ? 1 +ATOM O O CYS 1.A 1 4 . 30.569 21.596 39.467 1.00 35.94 4 1.A 12 ? 1 +ATOM C CB CYS 1.A 1 4 . 33.581 20.929 39.510 1.00 41.30 4 1.A 13 ? 1 +ATOM S SG CYS 1.A 1 4 . 35.036 20.745 38.401 1.00 58.06 4 1.A 14 ? 1 +ATOM N N SER 1.A 1 5 . 31.265 22.893 37.746 1.00 50.19 5 1.A 15 ? 1 +ATOM C CA SER 1.A 1 5 . 29.987 22.853 37.026 1.00 50.05 5 1.A 16 ? 1 +ATOM C C SER 1.A 1 5 . 30.179 22.446 35.569 1.00 42.43 5 1.A 17 ? 1 +ATOM O O SER 1.A 1 5 . 31.008 22.995 34.856 1.00 42.37 5 1.A 18 ? 1 +ATOM C CB SER 1.A 1 5 . 29.151 24.125 37.105 1.00 58.12 5 1.A 19 ? 1 +ATOM O OG SER 1.A 1 5 . 27.853 23.862 36.564 1.00 56.55 5 1.A 20 ? 1 +ATOM N N LEU 1.A 1 6 . 29.366 21.502 35.147 1.00 37.95 6 1.A 21 ? 1 +ATOM C CA LEU 1.A 1 6 . 29.402 20.912 33.822 1.00 48.86 6 1.A 22 ? 1 +ATOM C C LEU 1.A 1 6 . 28.734 21.730 32.714 1.00 50.55 6 1.A 23 ? 1 +ATOM O O LEU 1.A 1 6 . 28.974 21.545 31.496 1.00 42.27 6 1.A 24 ? 1 +ATOM C CB LEU 1.A 1 6 . 28.691 19.544 33.912 1.00 53.17 6 1.A 25 ? 1 +ATOM C CG LEU 1.A 1 6 . 29.591 18.388 34.385 1.00 27.53 6 1.A 26 ? 1 +ATOM C CD1 LEU 1.A 1 6 . 29.111 17.054 33.819 1.00 81.94 6 1.A 27 ? 1 +ATOM C CD2 LEU 1.A 1 6 . 31.062 18.631 34.029 1.00 78.50 6 1.A 28 ? 1 +ATOM N N THR 1.A 1 7 . 27.834 22.587 33.168 1.00 48.49 7 1.A 29 ? 1 +ATOM C CA THR 1.A 1 7 . 27.035 23.414 32.300 1.00 32.73 7 1.A 30 ? 1 +ATOM C C THR 1.A 1 7 . 27.909 24.494 31.734 1.00 37.06 7 1.A 31 ? 1 +ATOM O O THR 1.A 1 7 . 28.662 25.141 32.470 1.00 44.48 7 1.A 32 ? 1 +ATOM C CB THR 1.A 1 7 . 25.905 23.914 33.148 1.00 21.29 7 1.A 33 ? 1 +ATOM O OG1 THR 1.A 1 7 . 24.647 23.989 32.504 1.00 48.03 7 1.A 34 ? 1 +ATOM C CG2 THR 1.A 1 7 . 26.324 25.196 33.837 1.00 65.41 7 1.A 35 ? 1 +ATOM N N GLY 1.A 1 8 . 27.944 24.538 30.403 1.00 38.03 8 1.A 36 ? 1 +ATOM C CA GLY 1.A 1 8 . 28.829 25.450 29.726 1.00 37.34 8 1.A 37 ? 1 +ATOM C C GLY 1.A 1 8 . 29.425 24.830 28.483 1.00 38.87 8 1.A 38 ? 1 +ATOM O O GLY 1.A 1 8 . 28.871 23.877 27.924 1.00 45.08 8 1.A 39 ? 1 +ATOM N N LYS 1.A 1 9 . 30.567 25.413 28.079 1.00 44.90 9 1.A 40 ? 1 +ATOM C CA LYS 1.A 1 9 . 31.290 25.091 26.852 1.00 43.48 9 1.A 41 ? 1 +ATOM C C LYS 1.A 1 9 . 32.719 24.709 27.091 1.00 35.84 9 1.A 42 ? 1 +ATOM O O LYS 1.A 1 9 . 33.565 25.551 27.539 1.00 26.58 9 1.A 43 ? 1 +ATOM C CB LYS 1.A 1 9 . 31.269 26.267 25.862 1.00 51.98 9 1.A 44 ? 1 +ATOM C CG LYS 1.A 1 9 . 29.931 26.531 25.194 0.00 55.84 9 1.A 45 ? 1 +ATOM C CD LYS 1.A 1 9 . 29.939 27.802 24.352 0.00 27.99 9 1.A 46 ? 1 +ATOM C CE LYS 1.A 1 9 . 31.042 27.823 23.303 0.00 27.99 9 1.A 47 ? 1 +ATOM N NZ LYS 1.A 1 9 . 31.479 29.184 22.954 0.00 27.99 9 1.A 48 ? 1 +ATOM N N TRP 1.A 1 10 . 32.998 23.437 26.741 1.00 32.74 10 1.A 49 ? 1 +ATOM C CA TRP 1.A 1 10 . 34.359 22.935 26.940 1.00 35.76 10 1.A 50 ? 1 +ATOM C C TRP 1.A 1 10 . 35.068 22.586 25.634 1.00 26.39 10 1.A 51 ? 1 +ATOM O O TRP 1.A 1 10 . 34.379 22.419 24.607 1.00 27.44 10 1.A 52 ? 1 +ATOM C CB TRP 1.A 1 10 . 34.390 21.725 27.936 1.00 32.24 10 1.A 53 ? 1 +ATOM C CG TRP 1.A 1 10 . 33.419 21.853 29.047 1.00 18.41 10 1.A 54 ? 1 +ATOM C CD1 TRP 1.A 1 10 . 32.075 21.733 28.968 1.00 29.03 10 1.A 55 ? 1 +ATOM C CD2 TRP 1.A 1 10 . 33.706 22.195 30.400 1.00 28.60 10 1.A 56 ? 1 +ATOM N NE1 TRP 1.A 1 10 . 31.500 21.928 30.213 1.00 32.55 10 1.A 57 ? 1 +ATOM C CE2 TRP 1.A 1 10 . 32.483 22.262 31.093 1.00 23.47 10 1.A 58 ? 1 +ATOM C CE3 TRP 1.A 1 10 . 34.890 22.449 31.100 1.00 41.23 10 1.A 59 ? 1 +ATOM C CZ2 TRP 1.A 1 10 . 32.437 22.539 32.451 1.00 35.03 10 1.A 60 ? 1 +ATOM C CZ3 TRP 1.A 1 10 . 34.835 22.795 32.452 1.00 33.19 10 1.A 61 ? 1 +ATOM C CH2 TRP 1.A 1 10 . 33.619 22.825 33.120 1.00 31.23 10 1.A 62 ? 1 +ATOM N N THR 1.A 1 11 . 36.411 22.423 25.750 1.00 21.35 11 1.A 63 ? 1 +ATOM C CA THR 1.A 1 11 . 37.347 21.971 24.719 1.00 32.99 11 1.A 64 ? 1 +ATOM C C THR 1.A 1 11 . 38.326 20.880 25.194 1.00 42.31 11 1.A 65 ? 1 +ATOM O O THR 1.A 1 11 . 38.787 20.896 26.345 1.00 55.37 11 1.A 66 ? 1 +ATOM C CB THR 1.A 1 11 . 38.141 23.157 24.137 1.00 42.06 11 1.A 67 ? 1 +ATOM O OG1 THR 1.A 1 11 . 37.327 23.723 23.143 1.00 63.77 11 1.A 68 ? 1 +ATOM C CG2 THR 1.A 1 11 . 39.463 22.723 23.500 1.00 48.19 11 1.A 69 ? 1 +ATOM N N ASN 1.A 1 12 . 38.706 19.997 24.247 1.00 29.82 12 1.A 70 ? 1 +ATOM C CA ASN 1.A 1 12 . 39.648 18.873 24.392 1.00 20.35 12 1.A 71 ? 1 +ATOM C C ASN 1.A 1 12 . 41.065 19.115 23.959 1.00 23.66 12 1.A 72 ? 1 +ATOM O O ASN 1.A 1 12 . 41.363 19.999 23.132 1.00 28.59 12 1.A 73 ? 1 +ATOM C CB ASN 1.A 1 12 . 39.286 17.800 23.347 1.00 24.45 12 1.A 74 ? 1 +ATOM C CG ASN 1.A 1 12 . 38.324 16.943 24.008 1.00 37.16 12 1.A 75 ? 1 +ATOM O OD1 ASN 1.A 1 12 . 37.894 17.367 25.091 1.00 35.61 12 1.A 76 ? 1 +ATOM N ND2 ASN 1.A 1 12 . 38.107 15.746 23.474 1.00 26.09 12 1.A 77 ? 1 +ATOM N N ASP 1.A 1 13 . 41.907 18.165 24.408 1.00 10.60 13 1.A 78 ? 1 +ATOM C CA ASP 1.A 1 13 . 43.276 18.088 23.985 1.00 12.67 13 1.A 79 ? 1 +ATOM C C ASP 1.A 1 13 . 43.351 17.565 22.499 1.00 29.38 13 1.A 80 ? 1 +ATOM O O ASP 1.A 1 13 . 44.421 17.380 21.876 1.00 34.89 13 1.A 81 ? 1 +ATOM C CB ASP 1.A 1 13 . 44.005 17.136 24.934 1.00 15.79 13 1.A 82 ? 1 +ATOM C CG ASP 1.A 1 13 . 43.311 15.817 25.034 1.00 6.48 13 1.A 83 ? 1 +ATOM O OD1 ASP 1.A 1 13 . 42.120 15.743 25.231 1.00 16.24 13 1.A 84 ? 1 +ATOM O OD2 ASP 1.A 1 13 . 44.121 14.793 24.959 1.00 21.34 13 1.A 85 ? 1 +ATOM N N LEU 1.A 1 14 . 42.195 17.247 21.936 1.00 31.59 14 1.A 86 ? 1 +ATOM C CA LEU 1.A 1 14 . 42.146 16.835 20.551 1.00 42.19 14 1.A 87 ? 1 +ATOM C C LEU 1.A 1 14 . 41.603 18.010 19.720 1.00 36.47 14 1.A 88 ? 1 +ATOM O O LEU 1.A 1 14 . 41.780 18.066 18.513 1.00 37.31 14 1.A 89 ? 1 +ATOM C CB LEU 1.A 1 14 . 41.301 15.576 20.253 1.00 36.87 14 1.A 90 ? 1 +ATOM C CG LEU 1.A 1 14 . 41.754 14.252 20.833 1.00 13.98 14 1.A 91 ? 1 +ATOM C CD1 LEU 1.A 1 14 . 40.755 13.241 20.332 1.00 15.46 14 1.A 92 ? 1 +ATOM C CD2 LEU 1.A 1 14 . 43.144 13.764 20.386 1.00 10.28 14 1.A 93 ? 1 +ATOM N N GLY 1.A 1 15 . 40.869 18.907 20.381 1.00 24.84 15 1.A 94 ? 1 +ATOM C CA GLY 1.A 1 15 . 40.308 20.083 19.738 1.00 5.23 15 1.A 95 ? 1 +ATOM C C GLY 1.A 1 15 . 38.812 20.070 19.666 1.00 15.74 15 1.A 96 ? 1 +ATOM O O GLY 1.A 1 15 . 38.244 20.991 19.132 1.00 33.27 15 1.A 97 ? 1 +ATOM N N SER 1.A 1 16 . 38.183 19.040 20.220 1.00 21.52 16 1.A 98 ? 1 +ATOM C CA SER 1.A 1 16 . 36.722 18.900 20.236 1.00 22.88 16 1.A 99 ? 1 +ATOM C C SER 1.A 1 16 . 36.000 19.960 21.048 1.00 22.99 16 1.A 100 ? 1 +ATOM O O SER 1.A 1 16 . 36.568 20.578 21.932 1.00 43.38 16 1.A 101 ? 1 +ATOM C CB SER 1.A 1 16 . 36.273 17.493 20.604 1.00 42.89 16 1.A 102 ? 1 +ATOM O OG SER 1.A 1 16 . 36.674 16.542 19.609 1.00 23.04 16 1.A 103 ? 1 +ATOM N N ASN 1.A 1 17 . 34.745 20.188 20.715 1.00 27.66 17 1.A 104 ? 1 +ATOM C CA ASN 1.A 1 17 . 33.932 21.241 21.295 1.00 18.71 17 1.A 105 ? 1 +ATOM C C ASN 1.A 1 17 . 32.646 20.630 21.695 1.00 33.05 17 1.A 106 ? 1 +ATOM O O ASN 1.A 1 17 . 31.931 20.035 20.833 1.00 35.62 17 1.A 107 ? 1 +ATOM C CB ASN 1.A 1 17 . 33.598 22.327 20.211 1.00 76.34 17 1.A 108 ? 1 +ATOM C CG ASN 1.A 1 17 . 34.767 23.228 19.933 1.00 63.52 17 1.A 109 ? 1 +ATOM O OD1 ASN 1.A 1 17 . 35.650 23.218 20.783 1.00 24.47 17 1.A 110 ? 1 +ATOM N ND2 ASN 1.A 1 17 . 34.864 23.979 18.812 1.00 79.14 17 1.A 111 ? 1 +ATOM N N MET 1.A 1 18 . 32.417 20.759 23.008 1.00 27.35 18 1.A 112 ? 1 +ATOM C CA MET 1.A 1 18 . 31.192 20.295 23.600 1.00 31.04 18 1.A 113 ? 1 +ATOM C C MET 1.A 1 18 . 30.518 21.397 24.338 1.00 31.05 18 1.A 114 ? 1 +ATOM O O MET 1.A 1 18 . 31.172 22.264 24.944 1.00 31.20 18 1.A 115 ? 1 +ATOM C CB MET 1.A 1 18 . 31.163 18.926 24.298 1.00 30.44 18 1.A 116 ? 1 +ATOM C CG MET 1.A 1 18 . 30.907 18.933 25.781 1.00 37.29 18 1.A 117 ? 1 +ATOM S SD MET 1.A 1 18 . 31.944 17.670 26.541 1.00 49.03 18 1.A 118 ? 1 +ATOM C CE MET 1.A 1 18 . 31.403 17.664 28.287 1.00 54.84 18 1.A 119 ? 1 +ATOM N N THR 1.A 1 19 . 29.215 21.363 24.205 1.00 23.16 19 1.A 120 ? 1 +ATOM C CA THR 1.A 1 19 . 28.365 22.289 24.825 1.00 30.49 19 1.A 121 ? 1 +ATOM C C THR 1.A 1 19 . 27.266 21.527 25.546 1.00 42.89 19 1.A 122 ? 1 +ATOM O O THR 1.A 1 19 . 26.470 20.759 24.929 1.00 28.93 19 1.A 123 ? 1 +ATOM C CB THR 1.A 1 19 . 27.809 23.252 23.769 1.00 34.09 19 1.A 124 ? 1 +ATOM O OG1 THR 1.A 1 19 . 28.724 24.287 23.656 1.00 28.91 19 1.A 125 ? 1 +ATOM C CG2 THR 1.A 1 19 . 26.411 23.813 24.104 1.00 13.58 19 1.A 126 ? 1 +ATOM N N ILE 1.A 1 20 . 27.288 21.739 26.878 1.00 44.25 20 1.A 127 ? 1 +ATOM C CA ILE 1.A 1 20 . 26.322 21.188 27.818 1.00 43.41 20 1.A 128 ? 1 +ATOM C C ILE 1.A 1 20 . 25.409 22.285 28.348 1.00 45.12 20 1.A 129 ? 1 +ATOM O O ILE 1.A 1 20 . 25.847 23.387 28.701 1.00 50.93 20 1.A 130 ? 1 +ATOM C CB ILE 1.A 1 20 . 26.962 20.664 29.104 1.00 39.25 20 1.A 131 ? 1 +ATOM C CG1 ILE 1.A 1 20 . 28.336 20.136 28.905 1.00 25.00 20 1.A 132 ? 1 +ATOM C CG2 ILE 1.A 1 20 . 26.110 19.546 29.666 1.00 12.79 20 1.A 133 ? 1 +ATOM C CD1 ILE 1.A 1 20 . 28.342 18.722 29.421 1.00 7.83 20 1.A 134 ? 1 +ATOM N N GLY 1.A 1 21 . 24.158 21.935 28.504 1.00 34.22 21 1.A 135 ? 1 +ATOM C CA GLY 1.A 1 21 . 23.199 22.808 29.117 1.00 36.86 21 1.A 136 ? 1 +ATOM C C GLY 1.A 1 21 . 23.178 22.597 30.641 1.00 44.89 21 1.A 137 ? 1 +ATOM O O GLY 1.A 1 21 . 24.080 22.072 31.295 1.00 42.18 21 1.A 138 ? 1 +ATOM N N ALA 1.A 1 22 . 22.115 22.994 31.249 1.00 50.56 22 1.A 139 ? 1 +ATOM C CA ALA 1.A 1 22 . 22.078 22.843 32.669 1.00 40.74 22 1.A 140 ? 1 +ATOM C C ALA 1.A 1 22 . 21.658 21.479 33.052 1.00 36.60 22 1.A 141 ? 1 +ATOM O O ALA 1.A 1 22 . 20.894 20.775 32.359 1.00 44.43 22 1.A 142 ? 1 +ATOM C CB ALA 1.A 1 22 . 21.062 23.793 33.265 1.00 50.98 22 1.A 143 ? 1 +ATOM N N VAL 1.A 1 23 . 22.131 21.184 34.218 1.00 30.84 23 1.A 144 ? 1 +ATOM C CA VAL 1.A 1 23 . 21.844 19.962 34.862 1.00 28.12 23 1.A 145 ? 1 +ATOM C C VAL 1.A 1 23 . 20.674 20.213 35.795 1.00 34.73 23 1.A 146 ? 1 +ATOM O O VAL 1.A 1 23 . 20.436 21.319 36.236 1.00 52.91 23 1.A 147 ? 1 +ATOM C CB VAL 1.A 1 23 . 23.144 19.401 35.520 1.00 34.02 23 1.A 148 ? 1 +ATOM C CG1 VAL 1.A 1 23 . 24.216 19.107 34.476 0.00 23.91 23 1.A 149 ? 1 +ATOM C CG2 VAL 1.A 1 23 . 23.782 20.424 36.444 1.00 43.97 23 1.A 150 ? 1 +ATOM N N ASN 1.A 1 24 . 19.960 19.167 36.106 1.00 44.36 24 1.A 151 ? 1 +ATOM C CA ASN 1.A 1 24 . 18.796 19.152 36.949 1.00 36.13 24 1.A 152 ? 1 +ATOM C C ASN 1.A 1 24 . 19.024 19.095 38.410 1.00 58.67 24 1.A 153 ? 1 +ATOM O O ASN 1.A 1 24 . 19.926 19.711 39.000 1.00 71.16 24 1.A 154 ? 1 +ATOM C CB ASN 1.A 1 24 . 18.188 17.793 36.729 1.00 25.34 24 1.A 155 ? 1 +ATOM C CG ASN 1.A 1 24 . 17.454 17.963 35.492 1.00 64.82 24 1.A 156 ? 1 +ATOM O OD1 ASN 1.A 1 24 . 17.076 16.997 34.812 1.00 39.45 24 1.A 157 ? 1 +ATOM N ND2 ASN 1.A 1 24 . 17.447 19.236 35.141 1.00 28.24 24 1.A 158 ? 1 +ATOM N N SER 1.A 1 25 . 18.081 18.289 38.927 1.00 67.50 25 1.A 159 ? 1 +ATOM C CA SER 1.A 1 25 . 17.910 17.831 40.289 1.00 69.55 25 1.A 160 ? 1 +ATOM C C SER 1.A 1 25 . 18.205 16.332 40.301 1.00 68.56 25 1.A 161 ? 1 +ATOM O O SER 1.A 1 25 . 18.700 15.790 41.298 1.00 72.16 25 1.A 162 ? 1 +ATOM C CB SER 1.A 1 25 . 16.498 18.084 40.794 0.00 68.25 25 1.A 163 ? 1 +ATOM O OG SER 1.A 1 25 . 16.014 19.313 40.290 0.00 27.99 25 1.A 164 ? 1 +ATOM N N ARG 1.A 1 26 . 17.923 15.714 39.132 1.00 63.05 26 1.A 165 ? 1 +ATOM C CA ARG 1.A 1 26 . 18.135 14.309 38.840 1.00 55.99 26 1.A 166 ? 1 +ATOM C C ARG 1.A 1 26 . 19.571 14.006 38.348 1.00 45.91 26 1.A 167 ? 1 +ATOM O O ARG 1.A 1 26 . 19.928 12.813 38.147 1.00 32.25 26 1.A 168 ? 1 +ATOM C CB ARG 1.A 1 26 . 17.075 13.799 37.876 1.00 58.10 26 1.A 169 ? 1 +ATOM C CG ARG 1.A 1 26 . 15.653 13.946 38.423 1.00 42.41 26 1.A 170 ? 1 +ATOM C CD ARG 1.A 1 26 . 14.809 12.653 38.416 1.00 29.75 26 1.A 171 ? 1 +ATOM N NE ARG 1.A 1 26 . 15.246 11.614 37.482 0.00 27.82 26 1.A 172 ? 1 +ATOM C CZ ARG 1.A 1 26 . 14.784 10.362 37.517 0.00 27.90 26 1.A 173 ? 1 +ATOM N NH1 ARG 1.A 1 26 . 13.891 9.969 38.422 0.00 28.07 26 1.A 174 ? 1 +ATOM N NH2 ARG 1.A 1 26 . 15.229 9.478 36.627 0.00 28.07 26 1.A 175 ? 1 +ATOM N N GLY 1.A 1 27 . 20.370 15.113 38.190 1.00 35.37 27 1.A 176 ? 1 +ATOM C CA GLY 1.A 1 27 . 21.756 15.093 37.761 1.00 32.63 27 1.A 177 ? 1 +ATOM C C GLY 1.A 1 27 . 21.964 15.155 36.233 1.00 37.05 27 1.A 178 ? 1 +ATOM O O GLY 1.A 1 27 . 23.098 15.335 35.783 1.00 25.59 27 1.A 179 ? 1 +ATOM N N GLU 1.A 1 28 . 20.858 14.972 35.474 1.00 35.23 28 1.A 180 ? 1 +ATOM C CA GLU 1.A 1 28 . 20.772 14.954 34.020 1.00 34.21 28 1.A 181 ? 1 +ATOM C C GLU 1.A 1 28 . 21.077 16.262 33.308 1.00 38.02 28 1.A 182 ? 1 +ATOM O O GLU 1.A 1 28 . 20.659 17.323 33.693 1.00 35.38 28 1.A 183 ? 1 +ATOM C CB GLU 1.A 1 28 . 19.355 14.610 33.596 1.00 18.79 28 1.A 184 ? 1 +ATOM C CG GLU 1.A 1 28 . 18.604 13.738 34.602 1.00 90.00 28 1.A 185 ? 1 +ATOM C CD GLU 1.A 1 28 . 17.162 13.556 34.224 1.00 90.00 28 1.A 186 ? 1 +ATOM O OE1 GLU 1.A 1 28 . 16.830 13.133 33.136 1.00 84.57 28 1.A 187 ? 1 +ATOM O OE2 GLU 1.A 1 28 . 16.311 13.876 35.186 1.00 78.48 28 1.A 188 ? 1 +ATOM N N PHE 1.A 1 29 . 21.732 16.141 32.176 1.00 46.93 29 1.A 189 ? 1 +ATOM C CA PHE 1.A 1 29 . 22.062 17.271 31.342 1.00 40.43 29 1.A 190 ? 1 +ATOM C C PHE 1.A 1 29 . 21.998 16.831 29.892 1.00 45.92 29 1.A 191 ? 1 +ATOM O O PHE 1.A 1 29 . 21.853 15.637 29.598 1.00 42.37 29 1.A 192 ? 1 +ATOM C CB PHE 1.A 1 29 . 23.434 17.882 31.694 0.00 37.38 29 1.A 193 ? 1 +ATOM C CG PHE 1.A 1 29 . 24.598 16.926 31.911 1.00 72.63 29 1.A 194 ? 1 +ATOM C CD1 PHE 1.A 1 29 . 25.377 16.459 30.849 1.00 68.22 29 1.A 195 ? 1 +ATOM C CD2 PHE 1.A 1 29 . 25.007 16.558 33.199 1.00 72.02 29 1.A 196 ? 1 +ATOM C CE1 PHE 1.A 1 29 . 26.482 15.641 31.066 1.00 60.38 29 1.A 197 ? 1 +ATOM C CE2 PHE 1.A 1 29 . 26.110 15.749 33.443 1.00 60.35 29 1.A 198 ? 1 +ATOM C CZ PHE 1.A 1 29 . 26.870 15.295 32.363 1.00 53.98 29 1.A 199 ? 1 +ATOM N N THR 1.A 1 30 . 22.104 17.807 28.996 1.00 53.25 30 1.A 200 ? 1 +ATOM C CA THR 1.A 1 30 . 22.155 17.563 27.568 1.00 32.72 30 1.A 201 ? 1 +ATOM C C THR 1.A 1 30 . 23.153 18.444 26.862 1.00 27.82 30 1.A 202 ? 1 +ATOM O O THR 1.A 1 30 . 23.785 19.338 27.455 1.00 36.27 30 1.A 203 ? 1 +ATOM C CB THR 1.A 1 30 . 20.828 17.421 26.879 1.00 24.88 30 1.A 204 ? 1 +ATOM O OG1 THR 1.A 1 30 . 20.138 18.640 27.001 1.00 78.42 30 1.A 205 ? 1 +ATOM C CG2 THR 1.A 1 30 . 20.058 16.312 27.575 1.00 73.19 30 1.A 206 ? 1 +ATOM N N GLY 1.A 1 31 . 23.406 18.156 25.606 1.00 29.88 31 1.A 207 ? 1 +ATOM C CA GLY 1.A 1 31 . 24.432 18.956 24.967 1.00 24.30 31 1.A 208 ? 1 +ATOM C C GLY 1.A 1 31 . 24.732 18.480 23.579 1.00 26.94 31 1.A 209 ? 1 +ATOM O O GLY 1.A 1 31 . 23.953 17.718 22.995 1.00 20.91 31 1.A 210 ? 1 +ATOM N N THR 1.A 1 32 . 25.829 19.034 23.039 1.00 34.95 32 1.A 211 ? 1 +ATOM C CA THR 1.A 1 32 . 26.255 18.761 21.668 1.00 28.62 32 1.A 212 ? 1 +ATOM C C THR 1.A 1 32 . 27.732 18.725 21.547 1.00 25.90 32 1.A 213 ? 1 +ATOM O O THR 1.A 1 32 . 28.412 19.524 22.173 1.00 28.48 32 1.A 214 ? 1 +ATOM C CB THR 1.A 1 32 . 25.671 19.714 20.627 1.00 20.36 32 1.A 215 ? 1 +ATOM O OG1 THR 1.A 1 32 . 26.410 20.957 20.563 1.00 18.82 32 1.A 216 ? 1 +ATOM C CG2 THR 1.A 1 32 . 24.173 19.874 20.901 1.00 4.00 32 1.A 217 ? 1 +ATOM N N TYR 1.A 1 33 . 28.188 17.767 20.747 1.00 23.41 33 1.A 218 ? 1 +ATOM C CA TYR 1.A 1 33 . 29.593 17.508 20.582 1.00 33.40 33 1.A 219 ? 1 +ATOM C C TYR 1.A 1 33 . 30.017 17.825 19.206 1.00 27.52 33 1.A 220 ? 1 +ATOM O O TYR 1.A 1 33 . 29.236 17.568 18.306 1.00 26.44 33 1.A 221 ? 1 +ATOM C CB TYR 1.A 1 33 . 29.937 16.028 20.866 1.00 40.37 33 1.A 222 ? 1 +ATOM C CG TYR 1.A 1 33 . 31.355 15.789 21.344 1.00 20.90 33 1.A 223 ? 1 +ATOM C CD1 TYR 1.A 1 33 . 31.642 15.815 22.704 1.00 12.90 33 1.A 224 ? 1 +ATOM C CD2 TYR 1.A 1 33 . 32.401 15.536 20.451 1.00 18.25 33 1.A 225 ? 1 +ATOM C CE1 TYR 1.A 1 33 . 32.919 15.514 23.173 1.00 7.61 33 1.A 226 ? 1 +ATOM C CE2 TYR 1.A 1 33 . 33.700 15.295 20.899 1.00 6.81 33 1.A 227 ? 1 +ATOM C CZ TYR 1.A 1 33 . 33.956 15.329 22.271 1.00 12.27 33 1.A 228 ? 1 +ATOM O OH TYR 1.A 1 33 . 35.210 15.145 22.777 1.00 27.87 33 1.A 229 ? 1 +ATOM N N THR 1.A 1 34 . 31.219 18.423 19.088 1.00 18.97 34 1.A 230 ? 1 +ATOM C CA THR 1.A 1 34 . 31.777 18.744 17.808 1.00 37.63 34 1.A 231 ? 1 +ATOM C C THR 1.A 1 34 . 33.123 18.139 17.853 1.00 32.92 34 1.A 232 ? 1 +ATOM O O THR 1.A 1 34 . 33.996 18.732 18.421 1.00 37.81 34 1.A 233 ? 1 +ATOM C CB THR 1.A 1 34 . 31.861 20.261 17.352 1.00 53.98 34 1.A 234 ? 1 +ATOM O OG1 THR 1.A 1 34 . 30.814 21.090 17.857 1.00 30.23 34 1.A 235 ? 1 +ATOM C CG2 THR 1.A 1 34 . 31.822 20.386 15.821 1.00 13.81 34 1.A 236 ? 1 +ATOM N N THR 1.A 1 35 . 33.240 16.922 17.354 1.00 21.21 35 1.A 237 ? 1 +ATOM C CA THR 1.A 1 35 . 34.502 16.275 17.337 1.00 11.82 35 1.A 238 ? 1 +ATOM C C THR 1.A 1 35 . 35.327 16.792 16.160 1.00 19.27 35 1.A 239 ? 1 +ATOM O O THR 1.A 1 35 . 34.828 16.995 15.056 1.00 40.92 35 1.A 240 ? 1 +ATOM C CB THR 1.A 1 35 . 34.347 14.779 17.164 1.00 4.00 35 1.A 241 ? 1 +ATOM O OG1 THR 1.A 1 35 . 35.650 14.258 17.399 1.00 4.00 35 1.A 242 ? 1 +ATOM C CG2 THR 1.A 1 35 . 33.945 14.544 15.697 1.00 12.19 35 1.A 243 ? 1 +ATOM N N ALA 1.A 1 36 . 36.599 16.902 16.399 1.00 14.34 36 1.A 244 ? 1 +ATOM C CA ALA 1.A 1 36 . 37.624 17.390 15.492 1.00 19.45 36 1.A 245 ? 1 +ATOM C C ALA 1.A 1 36 . 38.440 16.302 14.826 1.00 23.12 36 1.A 246 ? 1 +ATOM O O ALA 1.A 1 36 . 39.322 16.601 14.019 1.00 25.51 36 1.A 247 ? 1 +ATOM C CB ALA 1.A 1 36 . 38.637 18.238 16.239 1.00 8.83 36 1.A 248 ? 1 +ATOM N N VAL 1.A 1 37 . 38.206 15.073 15.242 1.00 20.99 37 1.A 249 ? 1 +ATOM C CA VAL 1.A 1 37 . 38.824 13.889 14.672 1.00 8.49 37 1.A 250 ? 1 +ATOM C C VAL 1.A 1 37 . 37.718 12.865 14.644 1.00 19.07 37 1.A 251 ? 1 +ATOM O O VAL 1.A 1 37 . 36.697 13.029 15.329 1.00 17.17 37 1.A 252 ? 1 +ATOM C CB VAL 1.A 1 37 . 40.002 13.366 15.436 1.00 13.56 37 1.A 253 ? 1 +ATOM C CG1 VAL 1.A 1 37 . 41.047 14.437 15.526 1.00 5.02 37 1.A 254 ? 1 +ATOM C CG2 VAL 1.A 1 37 . 39.533 13.060 16.836 1.00 6.38 37 1.A 255 ? 1 +ATOM N N THR 1.A 1 38 . 37.881 11.896 13.753 1.00 29.51 38 1.A 256 ? 1 +ATOM C CA THR 1.A 1 38 . 36.933 10.807 13.532 1.00 26.88 38 1.A 257 ? 1 +ATOM C C THR 1.A 1 38 . 37.731 9.600 13.180 1.00 15.83 38 1.A 258 ? 1 +ATOM O O THR 1.A 1 38 . 38.907 9.686 12.906 1.00 17.89 38 1.A 259 ? 1 +ATOM C CB THR 1.A 1 38 . 35.985 11.088 12.372 1.00 25.62 38 1.A 260 ? 1 +ATOM O OG1 THR 1.A 1 38 . 36.778 11.580 11.317 1.00 54.65 38 1.A 261 ? 1 +ATOM C CG2 THR 1.A 1 38 . 34.982 12.156 12.786 0.00 53.51 38 1.A 262 ? 1 +ATOM N N ALA 1.A 1 39 . 37.111 8.478 13.265 1.00 19.18 39 1.A 263 ? 1 +ATOM C CA ALA 1.A 1 39 . 37.783 7.226 12.991 1.00 19.26 39 1.A 264 ? 1 +ATOM C C ALA 1.A 1 39 . 37.086 6.699 11.793 1.00 28.70 39 1.A 265 ? 1 +ATOM O O ALA 1.A 1 39 . 37.567 5.834 11.124 1.00 43.43 39 1.A 266 ? 1 +ATOM C CB ALA 1.A 1 39 . 37.639 6.267 14.178 1.00 13.23 39 1.A 267 ? 1 +ATOM N N THR 1.A 1 40 . 35.919 7.280 11.581 1.00 26.99 40 1.A 268 ? 1 +ATOM C CA THR 1.A 1 40 . 35.055 7.048 10.473 1.00 14.91 40 1.A 269 ? 1 +ATOM C C THR 1.A 1 40 . 35.435 7.945 9.301 1.00 30.80 40 1.A 270 ? 1 +ATOM O O THR 1.A 1 40 . 35.949 9.055 9.427 1.00 38.59 40 1.A 271 ? 1 +ATOM C CB THR 1.A 1 40 . 33.682 7.445 10.920 1.00 12.21 40 1.A 272 ? 1 +ATOM O OG1 THR 1.A 1 40 . 32.892 6.293 10.809 1.00 51.26 40 1.A 273 ? 1 +ATOM C CG2 THR 1.A 1 40 . 33.154 8.605 10.089 1.00 33.17 40 1.A 274 ? 1 +ATOM N N SER 1.A 1 41 . 35.239 7.476 8.116 1.00 40.52 41 1.A 275 ? 1 +ATOM C CA SER 1.A 1 41 . 35.633 8.338 7.027 1.00 42.51 41 1.A 276 ? 1 +ATOM C C SER 1.A 1 41 . 34.412 9.064 6.590 1.00 43.54 41 1.A 277 ? 1 +ATOM O O SER 1.A 1 41 . 33.921 8.782 5.506 1.00 58.87 41 1.A 278 ? 1 +ATOM C CB SER 1.A 1 41 . 36.123 7.510 5.866 1.00 35.29 41 1.A 279 ? 1 +ATOM O OG SER 1.A 1 41 . 35.189 6.460 5.639 1.00 31.19 41 1.A 280 ? 1 +ATOM N N ASN 1.A 1 42 . 33.854 9.924 7.455 1.00 26.21 42 1.A 281 ? 1 +ATOM C CA ASN 1.A 1 42 . 32.615 10.647 7.090 1.00 18.49 42 1.A 282 ? 1 +ATOM C C ASN 1.A 1 42 . 32.576 12.111 7.476 1.00 26.16 42 1.A 283 ? 1 +ATOM O O ASN 1.A 1 42 . 33.190 12.485 8.434 1.00 43.88 42 1.A 284 ? 1 +ATOM C CB ASN 1.A 1 42 . 31.343 9.906 7.474 1.00 22.74 42 1.A 285 ? 1 +ATOM C CG ASN 1.A 1 42 . 30.246 9.841 6.396 1.00 90.00 42 1.A 286 ? 1 +ATOM O OD1 ASN 1.A 1 42 . 30.078 8.786 5.733 1.00 80.99 42 1.A 287 ? 1 +ATOM N ND2 ASN 1.A 1 42 . 29.396 10.891 6.330 1.00 78.81 42 1.A 288 ? 1 +ATOM N N GLU 1.A 1 43 . 31.930 12.979 6.711 1.00 30.46 43 1.A 289 ? 1 +ATOM C CA GLU 1.A 1 43 . 31.988 14.357 7.120 1.00 32.95 43 1.A 290 ? 1 +ATOM C C GLU 1.A 1 43 . 31.354 14.519 8.476 1.00 35.89 43 1.A 291 ? 1 +ATOM O O GLU 1.A 1 43 . 30.210 14.159 8.731 1.00 45.28 43 1.A 292 ? 1 +ATOM C CB GLU 1.A 1 43 . 31.577 15.406 6.083 1.00 30.59 43 1.A 293 ? 1 +ATOM C CG GLU 1.A 1 43 . 30.161 15.979 6.335 1.00 81.68 43 1.A 294 ? 1 +ATOM C CD GLU 1.A 1 43 . 30.083 17.472 6.200 1.00 82.73 43 1.A 295 ? 1 +ATOM O OE1 GLU 1.A 1 43 . 31.261 18.056 6.274 1.00 63.15 43 1.A 296 ? 1 +ATOM O OE2 GLU 1.A 1 43 . 29.035 18.078 6.069 0.00 57.05 43 1.A 297 ? 1 +ATOM N N ILE 1.A 1 44 . 32.195 14.984 9.360 1.00 30.16 44 1.A 298 ? 1 +ATOM C CA ILE 1.A 1 44 . 31.916 15.196 10.754 1.00 29.20 44 1.A 299 ? 1 +ATOM C C ILE 1.A 1 44 . 30.752 16.097 10.955 1.00 33.24 44 1.A 300 ? 1 +ATOM O O ILE 1.A 1 44 . 30.698 17.158 10.395 1.00 35.14 44 1.A 301 ? 1 +ATOM C CB ILE 1.A 1 44 . 33.115 15.918 11.410 1.00 39.85 44 1.A 302 ? 1 +ATOM C CG1 ILE 1.A 1 44 . 34.314 15.002 11.783 1.00 9.06 44 1.A 303 ? 1 +ATOM C CG2 ILE 1.A 1 44 . 32.642 16.736 12.613 1.00 8.47 44 1.A 304 ? 1 +ATOM C CD1 ILE 1.A 1 44 . 35.701 15.504 11.346 1.00 34.88 44 1.A 305 ? 1 +ATOM N N LYS 1.A 1 45 . 29.859 15.740 11.840 1.00 46.55 45 1.A 306 ? 1 +ATOM C CA LYS 1.A 1 45 . 28.819 16.690 12.125 1.00 42.19 45 1.A 307 ? 1 +ATOM C C LYS 1.A 1 45 . 28.331 16.704 13.587 1.00 38.45 45 1.A 308 ? 1 +ATOM O O LYS 1.A 1 45 . 28.090 15.669 14.196 1.00 44.37 45 1.A 309 ? 1 +ATOM C CB LYS 1.A 1 45 . 27.709 16.631 11.126 1.00 37.89 45 1.A 310 ? 1 +ATOM C CG LYS 1.A 1 45 . 26.823 15.431 11.376 1.00 42.51 45 1.A 311 ? 1 +ATOM C CD LYS 1.A 1 45 . 25.751 15.267 10.326 0.00 90.00 45 1.A 312 ? 1 +ATOM C CE LYS 1.A 1 45 . 24.544 16.139 10.607 0.00 27.99 45 1.A 313 ? 1 +ATOM N NZ LYS 1.A 1 45 . 23.287 15.536 10.147 0.00 27.99 45 1.A 314 ? 1 +ATOM N N GLU 1.A 1 46 . 28.214 17.915 14.119 1.00 36.87 46 1.A 315 ? 1 +ATOM C CA GLU 1.A 1 46 . 27.703 18.202 15.444 1.00 32.94 46 1.A 316 ? 1 +ATOM C C GLU 1.A 1 46 . 26.603 17.268 15.865 1.00 36.48 46 1.A 317 ? 1 +ATOM O O GLU 1.A 1 46 . 25.507 17.293 15.318 1.00 32.91 46 1.A 318 ? 1 +ATOM C CB GLU 1.A 1 46 . 27.132 19.614 15.480 1.00 22.13 46 1.A 319 ? 1 +ATOM C CG GLU 1.A 1 46 . 27.051 20.206 16.896 1.00 71.85 46 1.A 320 ? 1 +ATOM C CD GLU 1.A 1 46 . 25.843 21.083 17.052 1.00 48.06 46 1.A 321 ? 1 +ATOM O OE1 GLU 1.A 1 46 . 24.712 20.676 16.883 1.00 77.95 46 1.A 322 ? 1 +ATOM O OE2 GLU 1.A 1 46 . 26.137 22.340 17.255 1.00 72.84 46 1.A 323 ? 1 +ATOM N N SER 1.A 1 47 . 26.943 16.452 16.875 1.00 48.58 47 1.A 324 ? 1 +ATOM C CA SER 1.A 1 47 . 26.081 15.443 17.501 1.00 32.61 47 1.A 325 ? 1 +ATOM C C SER 1.A 1 47 . 25.717 15.770 18.968 1.00 32.78 47 1.A 326 ? 1 +ATOM O O SER 1.A 1 47 . 26.391 16.494 19.734 1.00 24.10 47 1.A 327 ? 1 +ATOM C CB SER 1.A 1 47 . 26.648 14.032 17.402 1.00 7.77 47 1.A 328 ? 1 +ATOM O OG SER 1.A 1 47 . 27.504 13.887 16.285 1.00 47.59 47 1.A 329 ? 1 +ATOM N N PRO 1.A 1 48 . 24.629 15.169 19.342 1.00 30.59 48 1.A 330 ? 1 +ATOM C CA PRO 1.A 1 48 . 24.019 15.270 20.650 1.00 36.20 48 1.A 331 ? 1 +ATOM C C PRO 1.A 1 48 . 24.595 14.275 21.657 1.00 39.73 48 1.A 332 ? 1 +ATOM O O PRO 1.A 1 48 . 24.809 13.087 21.333 1.00 37.42 48 1.A 333 ? 1 +ATOM C CB PRO 1.A 1 48 . 22.563 14.855 20.406 1.00 37.43 48 1.A 334 ? 1 +ATOM C CG PRO 1.A 1 48 . 22.458 14.302 18.990 1.00 29.77 48 1.A 335 ? 1 +ATOM C CD PRO 1.A 1 48 . 23.844 14.385 18.371 1.00 25.08 48 1.A 336 ? 1 +ATOM N N LEU 1.A 1 49 . 24.784 14.767 22.898 1.00 40.39 49 1.A 337 ? 1 +ATOM C CA LEU 1.A 1 49 . 25.306 13.981 24.011 1.00 26.16 49 1.A 338 ? 1 +ATOM C C LEU 1.A 1 49 . 24.337 14.101 25.119 1.00 27.17 49 1.A 339 ? 1 +ATOM O O LEU 1.A 1 49 . 23.920 15.188 25.401 1.00 42.61 49 1.A 340 ? 1 +ATOM C CB LEU 1.A 1 49 . 26.673 14.514 24.517 1.00 12.40 49 1.A 341 ? 1 +ATOM C CG LEU 1.A 1 49 . 26.565 15.936 25.010 1.00 6.27 49 1.A 342 ? 1 +ATOM C CD1 LEU 1.A 1 49 . 26.295 15.864 26.507 1.00 8.53 49 1.A 343 ? 1 +ATOM C CD2 LEU 1.A 1 49 . 27.872 16.703 24.798 1.00 9.34 49 1.A 344 ? 1 +ATOM N N HIS 1.A 1 50 . 24.039 13.003 25.755 1.00 28.41 50 1.A 345 ? 1 +ATOM C CA HIS 1.A 1 50 . 23.114 12.868 26.891 1.00 16.79 50 1.A 346 ? 1 +ATOM C C HIS 1.A 1 50 . 23.830 12.155 28.049 1.00 27.59 50 1.A 347 ? 1 +ATOM O O HIS 1.A 1 50 . 24.358 11.011 27.956 1.00 21.73 50 1.A 348 ? 1 +ATOM C CB HIS 1.A 1 50 . 21.907 12.058 26.352 1.00 5.50 50 1.A 349 ? 1 +ATOM C CG HIS 1.A 1 50 . 20.640 11.739 27.057 1.00 79.60 50 1.A 350 ? 1 +ATOM N ND1 HIS 1.A 1 50 . 19.596 12.637 27.117 1.00 87.03 50 1.A 351 ? 1 +ATOM C CD2 HIS 1.A 1 50 . 20.183 10.529 27.493 1.00 80.01 50 1.A 352 ? 1 +ATOM C CE1 HIS 1.A 1 50 . 18.582 11.994 27.715 1.00 90.00 50 1.A 353 ? 1 +ATOM N NE2 HIS 1.A 1 50 . 18.903 10.720 27.928 1.00 85.46 50 1.A 354 ? 1 +ATOM N N GLY 1.A 1 51 . 23.841 12.859 29.164 1.00 34.35 51 1.A 355 ? 1 +ATOM C CA GLY 1.A 1 51 . 24.463 12.321 30.331 1.00 34.63 51 1.A 356 ? 1 +ATOM C C GLY 1.A 1 51 . 23.747 12.575 31.659 1.00 36.50 51 1.A 357 ? 1 +ATOM O O GLY 1.A 1 51 . 22.532 12.812 31.836 1.00 32.32 51 1.A 358 ? 1 +ATOM N N THR 1.A 1 52 . 24.578 12.542 32.630 1.00 30.93 52 1.A 359 ? 1 +ATOM C CA THR 1.A 1 52 . 24.099 12.715 33.913 1.00 32.62 52 1.A 360 ? 1 +ATOM C C THR 1.A 1 52 . 25.263 13.000 34.793 1.00 35.64 52 1.A 361 ? 1 +ATOM O O THR 1.A 1 52 . 26.393 12.628 34.496 1.00 33.11 52 1.A 362 ? 1 +ATOM C CB THR 1.A 1 52 . 23.470 11.430 34.340 1.00 33.52 52 1.A 363 ? 1 +ATOM O OG1 THR 1.A 1 52 . 22.574 11.750 35.367 1.00 46.32 52 1.A 364 ? 1 +ATOM C CG2 THR 1.A 1 52 . 24.594 10.601 34.909 1.00 21.66 52 1.A 365 ? 1 +ATOM N N GLU 1.A 1 53 . 24.979 13.751 35.835 1.00 40.24 53 1.A 366 ? 1 +ATOM C CA GLU 1.A 1 53 . 26.016 14.135 36.737 1.00 39.76 53 1.A 367 ? 1 +ATOM C C GLU 1.A 1 53 . 25.669 13.643 38.109 1.00 45.20 53 1.A 368 ? 1 +ATOM O O GLU 1.A 1 53 . 24.475 13.536 38.434 1.00 51.01 53 1.A 369 ? 1 +ATOM C CB GLU 1.A 1 53 . 26.188 15.635 36.706 1.00 22.16 53 1.A 370 ? 1 +ATOM C CG GLU 1.A 1 53 . 27.401 16.085 37.504 1.00 24.10 53 1.A 371 ? 1 +ATOM C CD GLU 1.A 1 53 . 27.177 17.475 38.006 1.00 52.60 53 1.A 372 ? 1 +ATOM O OE1 GLU 1.A 1 53 . 26.523 17.448 39.130 1.00 86.88 53 1.A 373 ? 1 +ATOM O OE2 GLU 1.A 1 53 . 27.461 18.500 37.393 1.00 77.66 53 1.A 374 ? 1 +ATOM N N ASN 1.A 1 54 . 26.697 13.296 38.888 1.00 34.93 54 1.A 375 ? 1 +ATOM C CA ASN 1.A 1 54 . 26.442 12.777 40.215 1.00 29.44 54 1.A 376 ? 1 +ATOM C C ASN 1.A 1 54 . 26.203 13.854 41.268 1.00 45.33 54 1.A 377 ? 1 +ATOM O O ASN 1.A 1 54 . 26.877 14.911 41.323 1.00 39.05 54 1.A 378 ? 1 +ATOM C CB ASN 1.A 1 54 . 27.407 11.704 40.643 1.00 21.41 54 1.A 379 ? 1 +ATOM C CG ASN 1.A 1 54 . 27.088 11.251 42.013 1.00 23.92 54 1.A 380 ? 1 +ATOM O OD1 ASN 1.A 1 54 . 25.920 11.031 42.327 1.00 64.71 54 1.A 381 ? 1 +ATOM N ND2 ASN 1.A 1 54 . 28.101 11.281 42.862 1.00 60.14 54 1.A 382 ? 1 +ATOM N N THR 1.A 1 55 . 25.148 13.584 42.057 1.00 55.86 55 1.A 383 ? 1 +ATOM C CA THR 1.A 1 55 . 24.623 14.491 43.068 1.00 49.79 55 1.A 384 ? 1 +ATOM C C THR 1.A 1 55 . 24.840 13.979 44.458 1.00 47.64 55 1.A 385 ? 1 +ATOM O O THR 1.A 1 55 . 24.716 14.720 45.430 0.00 45.23 55 1.A 386 ? 1 +ATOM C CB THR 1.A 1 55 . 23.124 14.670 42.830 1.00 45.37 55 1.A 387 ? 1 +ATOM O OG1 THR 1.A 1 55 . 22.579 13.503 42.254 1.00 63.41 55 1.A 388 ? 1 +ATOM C CG2 THR 1.A 1 55 . 22.883 15.836 41.883 1.00 69.99 55 1.A 389 ? 1 +ATOM N N ILE 1.A 1 56 . 25.156 12.682 44.523 1.00 51.11 56 1.A 390 ? 1 +ATOM C CA ILE 1.A 1 56 . 25.411 12.002 45.786 1.00 45.94 56 1.A 391 ? 1 +ATOM C C ILE 1.A 1 56 . 26.349 12.818 46.621 1.00 45.68 56 1.A 392 ? 1 +ATOM O O ILE 1.A 1 56 . 27.572 12.709 46.540 0.00 41.19 56 1.A 393 ? 1 +ATOM C CB ILE 1.A 1 56 . 25.812 10.536 45.636 1.00 45.81 56 1.A 394 ? 1 +ATOM C CG1 ILE 1.A 1 56 . 24.573 9.679 45.593 1.00 13.25 56 1.A 395 ? 1 +ATOM C CG2 ILE 1.A 1 56 . 26.726 10.050 46.747 1.00 28.39 56 1.A 396 ? 1 +ATOM C CD1 ILE 1.A 1 56 . 24.009 9.534 44.182 0.00 27.99 56 1.A 397 ? 1 +ATOM N N ASN 1.A 1 57 . 25.713 13.669 47.419 1.00 60.89 57 1.A 398 ? 1 +ATOM C CA ASN 1.A 1 57 . 26.406 14.590 48.294 1.00 79.15 57 1.A 399 ? 1 +ATOM C C ASN 1.A 1 57 . 26.938 15.749 47.500 1.00 80.80 57 1.A 400 ? 1 +ATOM O O ASN 1.A 1 57 . 27.571 15.554 46.467 0.00 78.78 57 1.A 401 ? 1 +ATOM C CB ASN 1.A 1 57 . 27.589 13.942 49.045 1.00 84.60 57 1.A 402 ? 1 +ATOM C CG ASN 1.A 1 57 . 27.255 12.556 49.550 1.00 90.00 57 1.A 403 ? 1 +ATOM O OD1 ASN 1.A 1 57 . 28.110 11.862 50.098 1.00 69.65 57 1.A 404 ? 1 +ATOM N ND2 ASN 1.A 1 57 . 26.008 12.141 49.357 0.00 67.46 57 1.A 405 ? 1 +ATOM N N LYS 1.A 1 58 . 26.681 16.947 47.987 1.00 76.27 58 1.A 406 ? 1 +ATOM C CA LYS 1.A 1 58 . 27.197 18.107 47.330 1.00 71.68 58 1.A 407 ? 1 +ATOM C C LYS 1.A 1 58 . 28.727 18.044 47.288 1.00 73.43 58 1.A 408 ? 1 +ATOM O O LYS 1.A 1 58 . 29.427 18.593 48.140 0.00 70.94 58 1.A 409 ? 1 +ATOM C CB LYS 1.A 1 58 . 26.691 19.391 47.976 1.00 77.28 58 1.A 410 ? 1 +ATOM C CG LYS 1.A 1 58 . 27.588 20.605 47.768 1.00 90.00 58 1.A 411 ? 1 +ATOM C CD LYS 1.A 1 58 . 27.271 21.755 48.709 0.00 90.00 58 1.A 412 ? 1 +ATOM C CE LYS 1.A 1 58 . 27.816 23.085 48.216 0.00 89.43 58 1.A 413 ? 1 +ATOM N NZ LYS 1.A 1 58 . 26.781 23.947 47.630 0.00 27.99 58 1.A 414 ? 1 +ATOM N N ARG 1.A 1 59 . 29.236 17.332 46.276 1.00 75.47 59 1.A 415 ? 1 +ATOM C CA ARG 1.A 1 59 . 30.653 17.207 46.052 1.00 67.45 59 1.A 416 ? 1 +ATOM C C ARG 1.A 1 59 . 31.067 18.341 45.145 1.00 57.92 59 1.A 417 ? 1 +ATOM O O ARG 1.A 1 59 . 30.485 18.556 44.092 1.00 66.65 59 1.A 418 ? 1 +ATOM C CB ARG 1.A 1 59 . 31.050 15.835 45.489 1.00 70.88 59 1.A 419 ? 1 +ATOM C CG ARG 1.A 1 59 . 30.658 14.660 46.388 1.00 56.53 59 1.A 420 ? 1 +ATOM C CD ARG 1.A 1 59 . 31.641 14.374 47.544 1.00 82.96 59 1.A 421 ? 1 +ATOM N NE ARG 1.A 1 59 . 32.493 15.508 47.956 1.00 79.73 59 1.A 422 ? 1 +ATOM C CZ ARG 1.A 1 59 . 33.832 15.486 47.965 1.00 77.21 59 1.A 423 ? 1 +ATOM N NH1 ARG 1.A 1 59 . 34.523 14.416 47.590 0.00 75.57 59 1.A 424 ? 1 +ATOM N NH2 ARG 1.A 1 59 . 34.495 16.573 48.361 0.00 75.57 59 1.A 425 ? 1 +ATOM N N THR 1.A 1 60 . 32.028 19.112 45.573 1.00 51.66 60 1.A 426 ? 1 +ATOM C CA THR 1.A 1 60 . 32.458 20.204 44.751 1.00 54.74 60 1.A 427 ? 1 +ATOM C C THR 1.A 1 60 . 33.185 19.639 43.525 1.00 47.12 60 1.A 428 ? 1 +ATOM O O THR 1.A 1 60 . 33.589 20.370 42.622 0.00 46.06 60 1.A 429 ? 1 +ATOM C CB THR 1.A 1 60 . 33.308 21.149 45.606 1.00 62.81 60 1.A 430 ? 1 +ATOM O OG1 THR 1.A 1 60 . 34.632 21.195 45.111 0.00 45.52 60 1.A 431 ? 1 +ATOM C CG2 THR 1.A 1 60 . 33.305 20.631 47.042 1.00 45.62 60 1.A 432 ? 1 +ATOM N N GLN 1.A 1 61 . 33.327 18.287 43.524 1.00 35.94 61 1.A 433 ? 1 +ATOM C CA GLN 1.A 1 61 . 33.973 17.599 42.442 1.00 24.84 61 1.A 434 ? 1 +ATOM C C GLN 1.A 1 61 . 33.366 16.264 42.107 1.00 26.06 61 1.A 435 ? 1 +ATOM O O GLN 1.A 1 61 . 33.985 15.198 42.303 1.00 23.89 61 1.A 436 ? 1 +ATOM C CB GLN 1.A 1 61 . 35.433 17.391 42.741 1.00 13.87 61 1.A 437 ? 1 +ATOM C CG GLN 1.A 1 61 . 36.143 18.705 42.933 1.00 4.00 61 1.A 438 ? 1 +ATOM C CD GLN 1.A 1 61 . 37.569 18.390 43.291 1.00 4.79 61 1.A 439 ? 1 +ATOM O OE1 GLN 1.A 1 61 . 38.482 19.112 42.905 1.00 52.15 61 1.A 440 ? 1 +ATOM N NE2 GLN 1.A 1 61 . 37.766 17.313 44.043 1.00 46.61 61 1.A 441 ? 1 +ATOM N N PRO 1.A 1 62 . 32.218 16.360 41.476 1.00 22.10 62 1.A 442 ? 1 +ATOM C CA PRO 1.A 1 62 . 31.404 15.227 41.039 1.00 35.43 62 1.A 443 ? 1 +ATOM C C PRO 1.A 1 62 . 31.961 14.388 39.900 1.00 37.88 62 1.A 444 ? 1 +ATOM O O PRO 1.A 1 62 . 32.848 14.773 39.115 1.00 41.16 62 1.A 445 ? 1 +ATOM C CB PRO 1.A 1 62 . 30.136 15.841 40.465 1.00 21.54 62 1.A 446 ? 1 +ATOM C CG PRO 1.A 1 62 . 30.633 17.178 39.967 1.00 16.22 62 1.A 447 ? 1 +ATOM C CD PRO 1.A 1 62 . 31.992 17.501 40.606 1.00 4.00 62 1.A 448 ? 1 +ATOM N N THR 1.A 1 63 . 31.324 13.231 39.833 1.00 32.42 63 1.A 449 ? 1 +ATOM C CA THR 1.A 1 63 . 31.537 12.260 38.810 1.00 28.77 63 1.A 450 ? 1 +ATOM C C THR 1.A 1 63 . 30.452 12.434 37.736 1.00 34.32 63 1.A 451 ? 1 +ATOM O O THR 1.A 1 63 . 29.311 12.812 38.011 1.00 40.98 63 1.A 452 ? 1 +ATOM C CB THR 1.A 1 63 . 31.668 10.821 39.357 1.00 8.44 63 1.A 453 ? 1 +ATOM O OG1 THR 1.A 1 63 . 30.469 10.331 39.864 1.00 62.84 63 1.A 454 ? 1 +ATOM C CG2 THR 1.A 1 63 . 32.716 10.770 40.454 1.00 63.96 63 1.A 455 ? 1 +ATOM N N PHE 1.A 1 64 . 30.846 12.261 36.501 1.00 29.31 64 1.A 456 ? 1 +ATOM C CA PHE 1.A 1 64 . 29.941 12.440 35.419 1.00 19.28 64 1.A 457 ? 1 +ATOM C C PHE 1.A 1 64 . 30.218 11.427 34.315 1.00 20.21 64 1.A 458 ? 1 +ATOM O O PHE 1.A 1 64 . 31.261 10.766 34.230 1.00 14.17 64 1.A 459 ? 1 +ATOM C CB PHE 1.A 1 64 . 30.087 13.880 34.936 1.00 22.94 64 1.A 460 ? 1 +ATOM C CG PHE 1.A 1 64 . 31.377 14.140 34.184 1.00 31.23 64 1.A 461 ? 1 +ATOM C CD1 PHE 1.A 1 64 . 31.529 13.776 32.848 1.00 41.00 64 1.A 462 ? 1 +ATOM C CD2 PHE 1.A 1 64 . 32.465 14.768 34.792 1.00 34.03 64 1.A 463 ? 1 +ATOM C CE1 PHE 1.A 1 64 . 32.728 14.029 32.168 1.00 45.39 64 1.A 464 ? 1 +ATOM C CE2 PHE 1.A 1 64 . 33.673 15.038 34.131 1.00 17.74 64 1.A 465 ? 1 +ATOM C CZ PHE 1.A 1 64 . 33.798 14.680 32.790 1.00 24.98 64 1.A 466 ? 1 +ATOM N N GLY 1.A 1 65 . 29.236 11.310 33.475 1.00 30.75 65 1.A 467 ? 1 +ATOM C CA GLY 1.A 1 65 . 29.243 10.419 32.329 1.00 36.64 65 1.A 468 ? 1 +ATOM C C GLY 1.A 1 65 . 28.212 10.890 31.311 1.00 29.35 65 1.A 469 ? 1 +ATOM O O GLY 1.A 1 65 . 27.229 11.529 31.615 1.00 36.03 65 1.A 470 ? 1 +ATOM N N PHE 1.A 1 66 . 28.450 10.650 30.084 1.00 32.04 66 1.A 471 ? 1 +ATOM C CA PHE 1.A 1 66 . 27.488 11.082 29.110 1.00 34.24 66 1.A 472 ? 1 +ATOM C C PHE 1.A 1 66 . 27.784 10.258 27.920 1.00 27.94 66 1.A 473 ? 1 +ATOM O O PHE 1.A 1 66 . 28.909 9.694 27.882 1.00 13.31 66 1.A 474 ? 1 +ATOM C CB PHE 1.A 1 66 . 27.541 12.585 28.786 1.00 24.94 66 1.A 475 ? 1 +ATOM C CG PHE 1.A 1 66 . 28.925 13.066 28.334 1.00 5.10 66 1.A 476 ? 1 +ATOM C CD1 PHE 1.A 1 66 . 29.345 12.988 27.011 1.00 15.21 66 1.A 477 ? 1 +ATOM C CD2 PHE 1.A 1 66 . 29.786 13.718 29.213 1.00 8.17 66 1.A 478 ? 1 +ATOM C CE1 PHE 1.A 1 66 . 30.588 13.488 26.617 1.00 20.45 66 1.A 479 ? 1 +ATOM C CE2 PHE 1.A 1 66 . 31.056 14.189 28.868 1.00 4.14 66 1.A 480 ? 1 +ATOM C CZ PHE 1.A 1 66 . 31.461 14.064 27.545 1.00 17.62 66 1.A 481 ? 1 +ATOM N N THR 1.A 1 67 . 26.773 10.185 27.043 1.00 16.59 67 1.A 482 ? 1 +ATOM C CA THR 1.A 1 67 . 26.854 9.446 25.810 1.00 12.23 67 1.A 483 ? 1 +ATOM C C THR 1.A 1 67 . 26.803 10.320 24.580 1.00 16.16 67 1.A 484 ? 1 +ATOM O O THR 1.A 1 67 . 25.983 11.228 24.461 1.00 21.77 67 1.A 485 ? 1 +ATOM C CB THR 1.A 1 67 . 25.645 8.571 25.625 1.00 19.28 67 1.A 486 ? 1 +ATOM O OG1 THR 1.A 1 67 . 25.401 7.764 26.747 1.00 20.86 67 1.A 487 ? 1 +ATOM C CG2 THR 1.A 1 67 . 25.899 7.766 24.380 1.00 8.38 67 1.A 488 ? 1 +ATOM N N VAL 1.A 1 68 . 27.579 9.963 23.579 1.00 20.80 68 1.A 489 ? 1 +ATOM C CA VAL 1.A 1 68 . 27.467 10.726 22.367 1.00 22.11 68 1.A 490 ? 1 +ATOM C C VAL 1.A 1 68 . 26.879 9.896 21.245 1.00 24.84 68 1.A 491 ? 1 +ATOM O O VAL 1.A 1 68 . 27.491 8.875 20.947 1.00 19.47 68 1.A 492 ? 1 +ATOM C CB VAL 1.A 1 68 . 28.767 11.369 21.943 1.00 13.91 68 1.A 493 ? 1 +ATOM C CG1 VAL 1.A 1 68 . 28.511 12.146 20.668 1.00 24.84 68 1.A 494 ? 1 +ATOM C CG2 VAL 1.A 1 68 . 29.165 12.363 23.017 1.00 25.18 68 1.A 495 ? 1 +ATOM N N ASN 1.A 1 69 . 25.676 10.309 20.698 1.00 29.35 69 1.A 496 ? 1 +ATOM C CA ASN 1.A 1 69 . 25.013 9.670 19.514 1.00 35.08 69 1.A 497 ? 1 +ATOM C C ASN 1.A 1 69 . 25.535 10.421 18.304 1.00 33.65 69 1.A 498 ? 1 +ATOM O O ASN 1.A 1 69 . 25.065 11.538 18.002 1.00 21.61 69 1.A 499 ? 1 +ATOM C CB ASN 1.A 1 69 . 23.442 9.646 19.430 1.00 26.80 69 1.A 500 ? 1 +ATOM C CG ASN 1.A 1 69 . 22.849 8.732 18.324 1.00 73.18 69 1.A 501 ? 1 +ATOM O OD1 ASN 1.A 1 69 . 21.690 8.301 18.390 1.00 47.88 69 1.A 502 ? 1 +ATOM N ND2 ASN 1.A 1 69 . 23.608 8.466 17.256 1.00 56.75 69 1.A 503 ? 1 +ATOM N N TRP 1.A 1 70 . 26.540 9.803 17.671 1.00 28.35 70 1.A 504 ? 1 +ATOM C CA TRP 1.A 1 70 . 27.231 10.375 16.569 1.00 22.85 70 1.A 505 ? 1 +ATOM C C TRP 1.A 1 70 . 26.245 10.521 15.441 1.00 42.04 70 1.A 506 ? 1 +ATOM O O TRP 1.A 1 70 . 25.442 9.607 15.224 1.00 45.33 70 1.A 507 ? 1 +ATOM C CB TRP 1.A 1 70 . 28.374 9.443 16.229 1.00 13.48 70 1.A 508 ? 1 +ATOM C CG TRP 1.A 1 70 . 29.496 9.490 17.198 1.00 31.47 70 1.A 509 ? 1 +ATOM C CD1 TRP 1.A 1 70 . 30.065 8.393 17.688 1.00 31.96 70 1.A 510 ? 1 +ATOM C CD2 TRP 1.A 1 70 . 30.197 10.641 17.798 1.00 33.63 70 1.A 511 ? 1 +ATOM N NE1 TRP 1.A 1 70 . 31.033 8.753 18.585 1.00 39.86 70 1.A 512 ? 1 +ATOM C CE2 TRP 1.A 1 70 . 31.198 10.115 18.615 1.00 26.68 70 1.A 513 ? 1 +ATOM C CE3 TRP 1.A 1 70 . 30.128 12.041 17.686 1.00 33.30 70 1.A 514 ? 1 +ATOM C CZ2 TRP 1.A 1 70 . 32.115 10.918 19.315 1.00 24.55 70 1.A 515 ? 1 +ATOM C CZ3 TRP 1.A 1 70 . 31.068 12.831 18.339 1.00 29.78 70 1.A 516 ? 1 +ATOM C CH2 TRP 1.A 1 70 . 32.022 12.285 19.186 1.00 30.49 70 1.A 517 ? 1 +ATOM N N LYS 1.A 1 71 . 26.250 11.697 14.783 1.00 39.39 71 1.A 518 ? 1 +ATOM C CA LYS 1.A 1 71 . 25.293 11.928 13.732 1.00 32.80 71 1.A 519 ? 1 +ATOM C C LYS 1.A 1 71 . 25.791 11.487 12.393 1.00 27.40 71 1.A 520 ? 1 +ATOM O O LYS 1.A 1 71 . 25.068 11.148 11.485 1.00 30.93 71 1.A 521 ? 1 +ATOM C CB LYS 1.A 1 71 . 24.665 13.306 13.741 1.00 39.94 71 1.A 522 ? 1 +ATOM C CG LYS 1.A 1 71 . 23.239 13.156 14.200 1.00 39.42 71 1.A 523 ? 1 +ATOM C CD LYS 1.A 1 71 . 22.973 11.667 14.427 1.00 32.94 71 1.A 524 ? 1 +ATOM C CE LYS 1.A 1 71 . 21.636 11.401 15.086 1.00 52.97 71 1.A 525 ? 1 +ATOM N NZ LYS 1.A 1 71 . 21.057 12.611 15.710 1.00 75.68 71 1.A 526 ? 1 +ATOM N N PHE 1.A 1 72 . 27.054 11.386 12.319 1.00 24.61 72 1.A 527 ? 1 +ATOM C CA PHE 1.A 1 72 . 27.645 10.972 11.112 1.00 18.18 72 1.A 528 ? 1 +ATOM C C PHE 1.A 1 72 . 28.173 9.540 11.129 1.00 20.99 72 1.A 529 ? 1 +ATOM O O PHE 1.A 1 72 . 28.716 9.120 10.136 1.00 33.33 72 1.A 530 ? 1 +ATOM C CB PHE 1.A 1 72 . 28.711 12.018 10.703 1.00 30.18 72 1.A 531 ? 1 +ATOM C CG PHE 1.A 1 72 . 29.762 12.141 11.753 1.00 19.27 72 1.A 532 ? 1 +ATOM C CD1 PHE 1.A 1 72 . 29.486 12.831 12.934 1.00 16.39 72 1.A 533 ? 1 +ATOM C CD2 PHE 1.A 1 72 . 30.975 11.480 11.590 1.00 20.27 72 1.A 534 ? 1 +ATOM C CE1 PHE 1.A 1 72 . 30.427 12.837 13.956 1.00 14.15 72 1.A 535 ? 1 +ATOM C CE2 PHE 1.A 1 72 . 31.961 11.550 12.573 1.00 21.80 72 1.A 536 ? 1 +ATOM C CZ PHE 1.A 1 72 . 31.655 12.193 13.770 1.00 13.69 72 1.A 537 ? 1 +ATOM N N SER 1.A 1 73 . 28.036 8.739 12.205 1.00 26.28 73 1.A 538 ? 1 +ATOM C CA SER 1.A 1 73 . 28.549 7.348 12.135 1.00 18.48 73 1.A 539 ? 1 +ATOM C C SER 1.A 1 73 . 27.668 6.369 12.773 1.00 14.03 73 1.A 540 ? 1 +ATOM O O SER 1.A 1 73 . 26.941 6.712 13.661 1.00 27.98 73 1.A 541 ? 1 +ATOM C CB SER 1.A 1 73 . 29.977 7.129 12.632 1.00 28.46 73 1.A 542 ? 1 +ATOM O OG SER 1.A 1 73 . 30.137 7.550 13.964 1.00 11.65 73 1.A 543 ? 1 +ATOM N N GLU 1.A 1 74 . 27.734 5.127 12.382 1.00 20.13 74 1.A 544 ? 1 +ATOM C CA GLU 1.A 1 74 . 26.878 4.158 13.067 1.00 25.03 74 1.A 545 ? 1 +ATOM C C GLU 1.A 1 74 . 27.438 3.947 14.470 1.00 30.87 74 1.A 546 ? 1 +ATOM O O GLU 1.A 1 74 . 27.025 3.073 15.223 1.00 28.99 74 1.A 547 ? 1 +ATOM C CB GLU 1.A 1 74 . 26.845 2.785 12.347 1.00 19.25 74 1.A 548 ? 1 +ATOM C CG GLU 1.A 1 74 . 27.159 2.838 10.849 1.00 54.33 74 1.A 549 ? 1 +ATOM C CD GLU 1.A 1 74 . 26.540 1.717 10.059 1.00 51.55 74 1.A 550 ? 1 +ATOM O OE1 GLU 1.A 1 74 . 27.136 0.562 10.243 1.00 49.04 74 1.A 551 ? 1 +ATOM O OE2 GLU 1.A 1 74 . 25.653 1.890 9.243 1.00 57.14 74 1.A 552 ? 1 +ATOM N N SER 1.A 1 75 . 28.444 4.755 14.767 1.00 29.62 75 1.A 553 ? 1 +ATOM C CA SER 1.A 1 75 . 29.195 4.719 15.998 1.00 23.18 75 1.A 554 ? 1 +ATOM C C SER 1.A 1 75 . 28.648 5.471 17.226 1.00 21.18 75 1.A 555 ? 1 +ATOM O O SER 1.A 1 75 . 28.051 6.559 17.121 1.00 21.45 75 1.A 556 ? 1 +ATOM C CB SER 1.A 1 75 . 30.562 5.219 15.665 1.00 4.00 75 1.A 557 ? 1 +ATOM O OG SER 1.A 1 75 . 31.451 4.845 16.666 1.00 48.18 75 1.A 558 ? 1 +ATOM N N THR 1.A 1 76 . 28.959 4.881 18.401 1.00 19.91 76 1.A 559 ? 1 +ATOM C CA THR 1.A 1 76 . 28.659 5.419 19.763 1.00 22.40 76 1.A 560 ? 1 +ATOM C C THR 1.A 1 76 . 29.869 5.628 20.652 1.00 15.39 76 1.A 561 ? 1 +ATOM O O THR 1.A 1 76 . 30.700 4.736 20.816 1.00 22.34 76 1.A 562 ? 1 +ATOM C CB THR 1.A 1 76 . 27.571 4.725 20.640 1.00 4.00 76 1.A 563 ? 1 +ATOM O OG1 THR 1.A 1 76 . 26.676 3.983 19.853 1.00 47.96 76 1.A 564 ? 1 +ATOM C CG2 THR 1.A 1 76 . 26.763 5.810 21.331 1.00 45.22 76 1.A 565 ? 1 +ATOM N N THR 1.A 1 77 . 29.897 6.783 21.297 1.00 15.83 77 1.A 566 ? 1 +ATOM C CA THR 1.A 1 77 . 30.934 7.064 22.282 1.00 22.56 77 1.A 567 ? 1 +ATOM C C THR 1.A 1 77 . 30.397 7.318 23.690 1.00 28.14 77 1.A 568 ? 1 +ATOM O O THR 1.A 1 77 . 29.328 7.905 23.925 1.00 32.32 77 1.A 569 ? 1 +ATOM C CB THR 1.A 1 77 . 31.828 8.188 21.826 1.00 23.79 77 1.A 570 ? 1 +ATOM O OG1 THR 1.A 1 77 . 32.267 7.852 20.534 1.00 13.29 77 1.A 571 ? 1 +ATOM C CG2 THR 1.A 1 77 . 33.005 8.374 22.766 1.00 12.78 77 1.A 572 ? 1 +ATOM N N VAL 1.A 1 78 . 31.152 6.856 24.645 1.00 26.81 78 1.A 573 ? 1 +ATOM C CA VAL 1.A 1 78 . 30.788 7.088 26.025 1.00 13.14 78 1.A 574 ? 1 +ATOM C C VAL 1.A 1 78 . 31.936 7.715 26.767 1.00 18.33 78 1.A 575 ? 1 +ATOM O O VAL 1.A 1 78 . 33.136 7.331 26.599 1.00 17.84 78 1.A 576 ? 1 +ATOM C CB VAL 1.A 1 78 . 30.321 5.852 26.790 1.00 6.01 78 1.A 577 ? 1 +ATOM C CG1 VAL 1.A 1 78 . 29.195 5.196 26.043 1.00 26.50 78 1.A 578 ? 1 +ATOM C CG2 VAL 1.A 1 78 . 31.424 4.832 27.025 1.00 5.30 78 1.A 579 ? 1 +ATOM N N PHE 1.A 1 79 . 31.554 8.687 27.598 1.00 25.27 79 1.A 580 ? 1 +ATOM C CA PHE 1.A 1 79 . 32.533 9.338 28.455 1.00 32.63 79 1.A 581 ? 1 +ATOM C C PHE 1.A 1 79 . 32.154 9.301 29.929 1.00 20.55 79 1.A 582 ? 1 +ATOM O O PHE 1.A 1 79 . 31.003 9.442 30.357 1.00 13.99 79 1.A 583 ? 1 +ATOM C CB PHE 1.A 1 79 . 32.856 10.805 28.080 1.00 53.83 79 1.A 584 ? 1 +ATOM C CG PHE 1.A 1 79 . 33.511 11.139 26.733 1.00 25.58 79 1.A 585 ? 1 +ATOM C CD1 PHE 1.A 1 79 . 32.855 10.946 25.509 1.00 19.14 79 1.A 586 ? 1 +ATOM C CD2 PHE 1.A 1 79 . 34.784 11.716 26.738 1.00 5.36 79 1.A 587 ? 1 +ATOM C CE1 PHE 1.A 1 79 . 33.468 11.318 24.310 1.00 25.22 79 1.A 588 ? 1 +ATOM C CE2 PHE 1.A 1 79 . 35.407 12.068 25.544 1.00 11.16 79 1.A 589 ? 1 +ATOM C CZ PHE 1.A 1 79 . 34.729 11.921 24.336 1.00 12.19 79 1.A 590 ? 1 +ATOM N N THR 1.A 1 80 . 33.173 9.095 30.696 1.00 21.29 80 1.A 591 ? 1 +ATOM C CA THR 1.A 1 80 . 33.043 9.184 32.095 1.00 23.91 80 1.A 592 ? 1 +ATOM C C THR 1.A 1 80 . 34.229 9.859 32.678 1.00 24.42 80 1.A 593 ? 1 +ATOM O O THR 1.A 1 80 . 35.317 9.777 32.119 1.00 35.29 80 1.A 594 ? 1 +ATOM C CB THR 1.A 1 80 . 32.601 7.995 32.881 1.00 25.85 80 1.A 595 ? 1 +ATOM O OG1 THR 1.A 1 80 . 32.468 8.536 34.181 1.00 32.94 80 1.A 596 ? 1 +ATOM C CG2 THR 1.A 1 80 . 33.750 7.003 32.879 1.00 13.93 80 1.A 597 ? 1 +ATOM N N GLY 1.A 1 81 . 34.002 10.584 33.758 1.00 20.43 81 1.A 598 ? 1 +ATOM C CA GLY 1.A 1 81 . 35.098 11.328 34.340 1.00 22.40 81 1.A 599 ? 1 +ATOM C C GLY 1.A 1 81 . 34.676 12.116 35.561 1.00 27.06 81 1.A 600 ? 1 +ATOM O O GLY 1.A 1 81 . 33.595 11.927 36.107 1.00 32.31 81 1.A 601 ? 1 +ATOM N N GLN 1.A 1 82 . 35.559 12.989 35.975 1.00 21.20 82 1.A 602 ? 1 +ATOM C CA GLN 1.A 1 82 . 35.347 13.806 37.125 1.00 23.89 82 1.A 603 ? 1 +ATOM C C GLN 1.A 1 82 . 35.756 15.253 36.868 1.00 44.29 82 1.A 604 ? 1 +ATOM O O GLN 1.A 1 82 . 36.784 15.586 36.192 1.00 42.46 82 1.A 605 ? 1 +ATOM C CB GLN 1.A 1 82 . 36.128 13.270 38.316 1.00 12.15 82 1.A 606 ? 1 +ATOM C CG GLN 1.A 1 82 . 35.550 13.773 39.649 1.00 10.50 82 1.A 607 ? 1 +ATOM C CD GLN 1.A 1 82 . 36.286 13.102 40.764 1.00 8.28 82 1.A 608 ? 1 +ATOM O OE1 GLN 1.A 1 82 . 37.475 12.735 40.590 1.00 41.94 82 1.A 609 ? 1 +ATOM N NE2 GLN 1.A 1 82 . 35.662 13.070 41.951 1.00 49.47 82 1.A 610 ? 1 +ATOM N N CYS 1.A 1 83 . 34.915 16.128 37.417 1.00 39.95 83 1.A 611 ? 1 +ATOM C CA CYS 1.A 1 83 . 35.166 17.532 37.296 1.00 37.61 83 1.A 612 ? 1 +ATOM C C CYS 1.A 1 83 . 36.024 17.936 38.476 1.00 35.69 83 1.A 613 ? 1 +ATOM O O CYS 1.A 1 83 . 35.664 17.736 39.619 1.00 47.56 83 1.A 614 ? 1 +ATOM C CB CYS 1.A 1 83 . 33.839 18.282 37.288 1.00 44.32 83 1.A 615 ? 1 +ATOM S SG CYS 1.A 1 83 . 34.071 20.029 36.884 1.00 47.86 83 1.A 616 ? 1 +ATOM N N PHE 1.A 1 84 . 37.158 18.501 38.193 1.00 28.28 84 1.A 617 ? 1 +ATOM C CA PHE 1.A 1 84 . 38.093 18.894 39.203 1.00 23.50 84 1.A 618 ? 1 +ATOM C C PHE 1.A 1 84 . 38.374 20.402 39.238 1.00 41.85 84 1.A 619 ? 1 +ATOM O O PHE 1.A 1 84 . 38.384 21.136 38.253 1.00 35.18 84 1.A 620 ? 1 +ATOM C CB PHE 1.A 1 84 . 39.440 18.229 38.997 1.00 8.36 84 1.A 621 ? 1 +ATOM C CG PHE 1.A 1 84 . 39.471 16.784 39.259 1.00 24.62 84 1.A 622 ? 1 +ATOM C CD1 PHE 1.A 1 84 . 39.270 15.821 38.270 1.00 40.62 84 1.A 623 ? 1 +ATOM C CD2 PHE 1.A 1 84 . 39.914 16.366 40.497 1.00 36.48 84 1.A 624 ? 1 +ATOM C CE1 PHE 1.A 1 84 . 39.475 14.464 38.537 1.00 36.45 84 1.A 625 ? 1 +ATOM C CE2 PHE 1.A 1 84 . 40.067 15.019 40.811 1.00 39.94 84 1.A 626 ? 1 +ATOM C CZ PHE 1.A 1 84 . 39.815 14.068 39.817 1.00 42.26 84 1.A 627 ? 1 +ATOM N N ILE 1.A 1 85 . 38.638 20.858 40.453 1.00 58.86 85 1.A 628 ? 1 +ATOM C CA ILE 1.A 1 85 . 38.941 22.242 40.697 1.00 52.57 85 1.A 629 ? 1 +ATOM C C ILE 1.A 1 85 . 40.407 22.364 41.043 1.00 55.53 85 1.A 630 ? 1 +ATOM O O ILE 1.A 1 85 . 40.873 22.045 42.145 1.00 48.68 85 1.A 631 ? 1 +ATOM C CB ILE 1.A 1 85 . 38.100 22.949 41.770 1.00 36.95 85 1.A 632 ? 1 +ATOM C CG1 ILE 1.A 1 85 . 36.661 23.334 41.378 1.00 12.59 85 1.A 633 ? 1 +ATOM C CG2 ILE 1.A 1 85 . 38.856 24.217 42.054 1.00 17.40 85 1.A 634 ? 1 +ATOM C CD1 ILE 1.A 1 85 . 36.402 23.246 39.877 0.00 76.54 85 1.A 635 ? 1 +ATOM N N ASP 1.A 1 86 . 41.122 22.808 40.040 1.00 70.53 86 1.A 636 ? 1 +ATOM C CA ASP 1.A 1 86 . 42.546 23.040 40.073 1.00 78.30 86 1.A 637 ? 1 +ATOM C C ASP 1.A 1 86 . 42.995 23.990 41.198 1.00 72.68 86 1.A 638 ? 1 +ATOM O O ASP 1.A 1 86 . 42.178 24.605 41.949 1.00 61.17 86 1.A 639 ? 1 +ATOM C CB ASP 1.A 1 86 . 42.944 23.666 38.706 1.00 85.30 86 1.A 640 ? 1 +ATOM C CG ASP 1.A 1 86 . 44.209 23.127 38.114 1.00 90.00 86 1.A 641 ? 1 +ATOM O OD1 ASP 1.A 1 86 . 44.604 22.005 38.686 1.00 90.00 86 1.A 642 ? 1 +ATOM O OD2 ASP 1.A 1 86 . 44.845 23.747 37.271 1.00 90.00 86 1.A 643 ? 1 +ATOM N N ARG 1.A 1 87 . 44.341 24.133 41.220 1.00 65.53 87 1.A 644 ? 1 +ATOM C CA ARG 1.A 1 87 . 45.046 25.014 42.106 0.00 58.68 87 1.A 645 ? 1 +ATOM C C ARG 1.A 1 87 . 44.998 26.394 41.491 0.00 59.68 87 1.A 646 ? 1 +ATOM O O ARG 1.A 1 87 . 44.946 27.402 42.191 0.00 60.14 87 1.A 647 ? 1 +ATOM C CB ARG 1.A 1 87 . 46.479 24.561 42.339 0.00 55.68 87 1.A 648 ? 1 +ATOM C CG ARG 1.A 1 87 . 47.222 24.264 41.045 0.00 58.60 87 1.A 649 ? 1 +ATOM C CD ARG 1.A 1 87 . 48.665 23.839 41.280 0.00 53.48 87 1.A 650 ? 1 +ATOM N NE ARG 1.A 1 87 . 49.624 24.913 41.037 0.00 51.26 87 1.A 651 ? 1 +ATOM C CZ ARG 1.A 1 87 . 50.744 25.081 41.733 0.00 46.40 87 1.A 652 ? 1 +ATOM N NH1 ARG 1.A 1 87 . 51.083 24.270 42.731 0.00 44.59 87 1.A 653 ? 1 +ATOM N NH2 ARG 1.A 1 87 . 51.550 26.093 41.422 0.00 44.59 87 1.A 654 ? 1 +ATOM N N ASN 1.A 1 88 . 44.925 26.426 40.157 1.00 61.75 88 1.A 655 ? 1 +ATOM C CA ASN 1.A 1 88 . 44.781 27.699 39.454 1.00 60.71 88 1.A 656 ? 1 +ATOM C C ASN 1.A 1 88 . 43.356 28.254 39.747 1.00 71.30 88 1.A 657 ? 1 +ATOM O O ASN 1.A 1 88 . 43.007 29.393 39.417 1.00 77.55 88 1.A 658 ? 1 +ATOM C CB ASN 1.A 1 88 . 44.884 27.521 37.923 0.00 56.07 88 1.A 659 ? 1 +ATOM C CG ASN 1.A 1 88 . 46.268 27.242 37.371 0.00 90.00 88 1.A 660 ? 1 +ATOM O OD1 ASN 1.A 1 88 . 47.286 27.447 38.048 0.00 27.99 88 1.A 661 ? 1 +ATOM N ND2 ASN 1.A 1 88 . 46.310 26.792 36.119 0.00 27.99 88 1.A 662 ? 1 +ATOM N N GLY 1.A 1 89 . 42.485 27.420 40.328 1.00 66.57 89 1.A 663 ? 1 +ATOM C CA GLY 1.A 1 89 . 41.106 27.823 40.558 1.00 59.59 89 1.A 664 ? 1 +ATOM C C GLY 1.A 1 89 . 40.243 27.434 39.354 1.00 52.80 89 1.A 665 ? 1 +ATOM O O GLY 1.A 1 89 . 39.004 27.644 39.317 1.00 52.73 89 1.A 666 ? 1 +ATOM N N LYS 1.A 1 90 . 40.928 26.803 38.388 1.00 47.51 90 1.A 667 ? 1 +ATOM C CA LYS 1.A 1 90 . 40.334 26.395 37.125 1.00 46.80 90 1.A 668 ? 1 +ATOM C C LYS 1.A 1 90 . 39.751 25.010 37.031 1.00 47.87 90 1.A 669 ? 1 +ATOM O O LYS 1.A 1 90 . 40.349 24.047 37.457 1.00 67.40 90 1.A 670 ? 1 +ATOM C CB LYS 1.A 1 90 . 41.269 26.623 35.958 1.00 44.43 90 1.A 671 ? 1 +ATOM C CG LYS 1.A 1 90 . 42.702 26.244 36.224 1.00 36.68 90 1.A 672 ? 1 +ATOM C CD LYS 1.A 1 90 . 43.653 26.960 35.275 0.00 60.90 90 1.A 673 ? 1 +ATOM C CE LYS 1.A 1 90 . 43.696 26.366 33.874 0.00 51.86 90 1.A 674 ? 1 +ATOM N NZ LYS 1.A 1 90 . 45.064 26.259 33.344 0.00 39.11 90 1.A 675 ? 1 +ATOM N N GLU 1.A 1 91 . 38.617 24.905 36.346 1.00 45.67 91 1.A 676 ? 1 +ATOM C CA GLU 1.A 1 91 . 37.915 23.633 36.073 1.00 42.58 91 1.A 677 ? 1 +ATOM C C GLU 1.A 1 91 . 38.641 22.634 35.132 1.00 45.99 91 1.A 678 ? 1 +ATOM O O GLU 1.A 1 91 . 39.392 22.983 34.186 1.00 45.88 91 1.A 679 ? 1 +ATOM C CB GLU 1.A 1 91 . 36.498 23.899 35.554 1.00 26.71 91 1.A 680 ? 1 +ATOM C CG GLU 1.A 1 91 . 35.438 23.854 36.649 1.00 90.00 91 1.A 681 ? 1 +ATOM C CD GLU 1.A 1 91 . 34.426 24.902 36.391 1.00 90.00 91 1.A 682 ? 1 +ATOM O OE1 GLU 1.A 1 91 . 34.728 25.959 35.847 1.00 64.84 91 1.A 683 ? 1 +ATOM O OE2 GLU 1.A 1 91 . 33.195 24.508 36.675 1.00 59.53 91 1.A 684 ? 1 +ATOM N N VAL 1.A 1 92 . 38.380 21.341 35.380 1.00 36.75 92 1.A 685 ? 1 +ATOM C CA VAL 1.A 1 92 . 39.035 20.314 34.593 1.00 26.64 92 1.A 686 ? 1 +ATOM C C VAL 1.A 1 92 . 38.326 18.993 34.534 1.00 31.71 92 1.A 687 ? 1 +ATOM O O VAL 1.A 1 92 . 38.282 18.173 35.456 1.00 38.01 92 1.A 688 ? 1 +ATOM C CB VAL 1.A 1 92 . 40.485 20.071 34.974 1.00 35.57 92 1.A 689 ? 1 +ATOM C CG1 VAL 1.A 1 92 . 41.378 20.101 33.757 1.00 51.81 92 1.A 690 ? 1 +ATOM C CG2 VAL 1.A 1 92 . 40.976 21.060 36.027 0.00 51.14 92 1.A 691 ? 1 +ATOM N N LEU 1.A 1 93 . 37.803 18.722 33.394 1.00 29.47 93 1.A 692 ? 1 +ATOM C CA LEU 1.A 1 93 . 37.262 17.429 33.250 1.00 18.73 93 1.A 693 ? 1 +ATOM C C LEU 1.A 1 93 . 38.362 16.460 32.868 1.00 13.53 93 1.A 694 ? 1 +ATOM O O LEU 1.A 1 93 . 39.012 16.613 31.822 1.00 18.03 93 1.A 695 ? 1 +ATOM C CB LEU 1.A 1 93 . 36.354 17.409 32.045 1.00 10.71 93 1.A 696 ? 1 +ATOM C CG LEU 1.A 1 93 . 34.927 17.853 32.361 1.00 40.65 93 1.A 697 ? 1 +ATOM C CD1 LEU 1.A 1 93 . 34.865 18.915 33.460 1.00 5.70 93 1.A 698 ? 1 +ATOM C CD2 LEU 1.A 1 93 . 34.212 18.458 31.152 1.00 12.39 93 1.A 699 ? 1 +ATOM N N LYS 1.A 1 94 . 38.559 15.502 33.713 1.00 24.89 94 1.A 700 ? 1 +ATOM C CA LYS 1.A 1 94 . 39.472 14.410 33.425 1.00 19.63 94 1.A 701 ? 1 +ATOM C C LYS 1.A 1 94 . 38.585 13.231 33.107 1.00 18.28 94 1.A 702 ? 1 +ATOM O O LYS 1.A 1 94 . 37.984 12.629 34.002 1.00 26.38 94 1.A 703 ? 1 +ATOM C CB LYS 1.A 1 94 . 40.357 14.123 34.628 1.00 17.39 94 1.A 704 ? 1 +ATOM C CG LYS 1.A 1 94 . 41.326 15.259 34.943 1.00 7.73 94 1.A 705 ? 1 +ATOM C CD LYS 1.A 1 94 . 42.715 14.762 35.341 1.00 14.02 94 1.A 706 ? 1 +ATOM C CE LYS 1.A 1 94 . 43.621 14.490 34.138 1.00 4.51 94 1.A 707 ? 1 +ATOM N NZ LYS 1.A 1 94 . 43.960 13.068 33.985 1.00 42.02 94 1.A 708 ? 1 +ATOM N N THR 1.A 1 95 . 38.492 12.938 31.844 1.00 21.81 95 1.A 709 ? 1 +ATOM C CA THR 1.A 1 95 . 37.609 11.879 31.390 1.00 15.86 95 1.A 710 ? 1 +ATOM C C THR 1.A 1 95 . 38.391 10.715 30.816 1.00 26.03 95 1.A 711 ? 1 +ATOM O O THR 1.A 1 95 . 39.628 10.701 30.840 1.00 41.79 95 1.A 712 ? 1 +ATOM C CB THR 1.A 1 95 . 36.682 12.426 30.315 1.00 14.68 95 1.A 713 ? 1 +ATOM O OG1 THR 1.A 1 95 . 37.455 13.040 29.297 1.00 21.86 95 1.A 714 ? 1 +ATOM C CG2 THR 1.A 1 95 . 35.705 13.474 30.851 1.00 11.49 95 1.A 715 ? 1 +ATOM N N MET 1.A 1 96 . 37.599 9.808 30.332 1.00 14.48 96 1.A 716 ? 1 +ATOM C CA MET 1.A 1 96 . 38.034 8.570 29.711 1.00 8.20 96 1.A 717 ? 1 +ATOM C C MET 1.A 1 96 . 36.874 8.106 28.873 1.00 9.59 96 1.A 718 ? 1 +ATOM O O MET 1.A 1 96 . 35.713 8.181 29.286 1.00 7.48 96 1.A 719 ? 1 +ATOM C CB MET 1.A 1 96 . 38.347 7.554 30.802 1.00 4.88 96 1.A 720 ? 1 +ATOM C CG MET 1.A 1 96 . 39.219 6.402 30.323 1.00 16.97 96 1.A 721 ? 1 +ATOM S SD MET 1.A 1 96 . 40.556 6.051 31.439 1.00 29.26 96 1.A 722 ? 1 +ATOM C CE MET 1.A 1 96 . 41.765 5.031 30.630 1.00 8.03 96 1.A 723 ? 1 +ATOM N N TRP 1.A 1 97 . 37.144 7.630 27.699 1.00 13.94 97 1.A 724 ? 1 +ATOM C CA TRP 1.A 1 97 . 36.038 7.251 26.850 1.00 21.53 97 1.A 725 ? 1 +ATOM C C TRP 1.A 1 97 . 36.207 5.929 26.245 1.00 13.74 97 1.A 726 ? 1 +ATOM O O TRP 1.A 1 97 . 37.353 5.500 26.190 1.00 8.08 97 1.A 727 ? 1 +ATOM C CB TRP 1.A 1 97 . 35.871 8.270 25.745 1.00 15.99 97 1.A 728 ? 1 +ATOM C CG TRP 1.A 1 97 . 37.202 8.615 25.131 1.00 9.77 97 1.A 729 ? 1 +ATOM C CD1 TRP 1.A 1 97 . 37.988 9.647 25.446 1.00 17.28 97 1.A 730 ? 1 +ATOM C CD2 TRP 1.A 1 97 . 37.822 7.861 24.121 1.00 8.18 97 1.A 731 ? 1 +ATOM N NE1 TRP 1.A 1 97 . 39.142 9.549 24.612 1.00 14.44 97 1.A 732 ? 1 +ATOM C CE2 TRP 1.A 1 97 . 39.023 8.493 23.840 1.00 12.01 97 1.A 733 ? 1 +ATOM C CE3 TRP 1.A 1 97 . 37.472 6.706 23.417 1.00 19.50 97 1.A 734 ? 1 +ATOM C CZ2 TRP 1.A 1 97 . 39.918 8.030 22.874 1.00 15.45 97 1.A 735 ? 1 +ATOM C CZ3 TRP 1.A 1 97 . 38.378 6.247 22.443 1.00 20.96 97 1.A 736 ? 1 +ATOM C CH2 TRP 1.A 1 97 . 39.544 6.879 22.185 1.00 20.68 97 1.A 737 ? 1 +ATOM N N LEU 1.A 1 98 . 35.073 5.301 25.845 1.00 22.91 98 1.A 738 ? 1 +ATOM C CA LEU 1.A 1 98 . 34.998 4.017 25.096 1.00 11.55 98 1.A 739 ? 1 +ATOM C C LEU 1.A 1 98 . 34.201 4.335 23.850 1.00 16.21 98 1.A 740 ? 1 +ATOM O O LEU 1.A 1 98 . 33.238 5.113 23.913 1.00 20.59 98 1.A 741 ? 1 +ATOM C CB LEU 1.A 1 98 . 34.374 2.772 25.707 1.00 11.51 98 1.A 742 ? 1 +ATOM C CG LEU 1.A 1 98 . 34.739 2.290 27.108 1.00 4.00 98 1.A 743 ? 1 +ATOM C CD1 LEU 1.A 1 98 . 33.423 1.806 27.715 1.00 4.00 98 1.A 744 ? 1 +ATOM C CD2 LEU 1.A 1 98 . 35.540 1.034 27.026 1.00 4.00 98 1.A 745 ? 1 +ATOM N N LEU 1.A 1 99 . 34.657 3.788 22.713 1.00 13.37 99 1.A 746 ? 1 +ATOM C CA LEU 1.A 1 99 . 34.091 4.073 21.394 1.00 10.82 99 1.A 747 ? 1 +ATOM C C LEU 1.A 1 99 . 33.636 2.828 20.674 1.00 8.92 99 1.A 748 ? 1 +ATOM O O LEU 1.A 1 99 . 34.429 2.082 20.182 1.00 20.00 99 1.A 749 ? 1 +ATOM C CB LEU 1.A 1 99 . 35.135 4.867 20.534 1.00 8.65 99 1.A 750 ? 1 +ATOM C CG LEU 1.A 1 99 . 34.946 4.996 18.995 1.00 18.11 99 1.A 751 ? 1 +ATOM C CD1 LEU 1.A 1 99 . 33.915 6.053 18.615 1.00 5.66 99 1.A 752 ? 1 +ATOM C CD2 LEU 1.A 1 99 . 36.273 5.457 18.421 1.00 20.53 99 1.A 753 ? 1 +ATOM N N ARG 1.A 1 100 . 32.352 2.623 20.534 1.00 10.08 100 1.A 754 ? 1 +ATOM C CA ARG 1.A 1 100 . 32.037 1.436 19.881 1.00 8.25 100 1.A 755 ? 1 +ATOM C C ARG 1.A 1 100 . 31.799 1.544 18.424 1.00 27.32 100 1.A 756 ? 1 +ATOM O O ARG 1.A 1 100 . 31.194 2.473 17.926 1.00 33.39 100 1.A 757 ? 1 +ATOM C CB ARG 1.A 1 100 . 31.416 0.339 20.680 1.00 4.00 100 1.A 758 ? 1 +ATOM C CG ARG 1.A 1 100 . 30.029 0.023 20.262 1.00 9.60 100 1.A 759 ? 1 +ATOM C CD ARG 1.A 1 100 . 30.159 -1.229 19.426 1.00 41.60 100 1.A 760 ? 1 +ATOM N NE ARG 1.A 1 100 . 30.540 -2.341 20.259 1.00 26.58 100 1.A 761 ? 1 +ATOM C CZ ARG 1.A 1 100 . 30.474 -3.637 19.916 1.00 15.04 100 1.A 762 ? 1 +ATOM N NH1 ARG 1.A 1 100 . 30.150 -4.059 18.717 1.00 20.14 100 1.A 763 ? 1 +ATOM N NH2 ARG 1.A 1 100 . 30.756 -4.577 20.791 1.00 15.99 100 1.A 764 ? 1 +ATOM N N SER 1.A 1 101 . 32.364 0.617 17.714 1.00 22.51 101 1.A 765 ? 1 +ATOM C CA SER 1.A 1 101 . 32.194 0.647 16.324 1.00 4.89 101 1.A 766 ? 1 +ATOM C C SER 1.A 1 101 . 31.163 -0.322 15.990 1.00 14.75 101 1.A 767 ? 1 +ATOM O O SER 1.A 1 101 . 31.155 -1.366 16.578 1.00 24.73 101 1.A 768 ? 1 +ATOM C CB SER 1.A 1 101 . 33.429 0.057 15.745 1.00 4.00 101 1.A 769 ? 1 +ATOM O OG SER 1.A 1 101 . 34.230 1.156 15.412 1.00 22.31 101 1.A 770 ? 1 +ATOM N N SER 1.A 1 102 . 30.396 -0.040 14.973 1.00 30.36 102 1.A 771 ? 1 +ATOM C CA SER 1.A 1 102 . 29.396 -0.974 14.504 1.00 27.48 102 1.A 772 ? 1 +ATOM C C SER 1.A 1 102 . 30.083 -2.108 13.769 1.00 35.81 102 1.A 773 ? 1 +ATOM O O SER 1.A 1 102 . 30.973 -1.837 12.977 1.00 33.38 102 1.A 774 ? 1 +ATOM C CB SER 1.A 1 102 . 28.515 -0.257 13.495 1.00 23.56 102 1.A 775 ? 1 +ATOM O OG SER 1.A 1 102 . 27.589 -1.188 12.984 1.00 42.78 102 1.A 776 ? 1 +ATOM N N VAL 1.A 1 103 . 29.697 -3.381 14.020 1.00 50.28 103 1.A 777 ? 1 +ATOM C CA VAL 1.A 1 103 . 30.252 -4.565 13.288 1.00 41.10 103 1.A 778 ? 1 +ATOM C C VAL 1.A 1 103 . 29.068 -5.386 12.666 1.00 31.43 103 1.A 779 ? 1 +ATOM O O VAL 1.A 1 103 . 27.915 -5.067 12.984 1.00 33.81 103 1.A 780 ? 1 +ATOM C CB VAL 1.A 1 103 . 31.353 -5.430 14.016 1.00 36.71 103 1.A 781 ? 1 +ATOM C CG1 VAL 1.A 1 103 . 32.606 -4.690 14.531 1.00 21.58 103 1.A 782 ? 1 +ATOM C CG2 VAL 1.A 1 103 . 30.836 -6.379 15.103 1.00 37.74 103 1.A 783 ? 1 +ATOM N N ASN 1.A 1 104 . 29.280 -6.391 11.756 1.00 27.04 104 1.A 784 ? 1 +ATOM C CA ASN 1.A 1 104 . 28.109 -7.165 11.274 1.00 40.83 104 1.A 785 ? 1 +ATOM C C ASN 1.A 1 104 . 28.007 -8.560 11.845 1.00 39.28 104 1.A 786 ? 1 +ATOM O O ASN 1.A 1 104 . 27.107 -9.304 11.507 1.00 40.07 104 1.A 787 ? 1 +ATOM C CB ASN 1.A 1 104 . 27.657 -7.115 9.798 1.00 51.34 104 1.A 788 ? 1 +ATOM C CG ASN 1.A 1 104 . 26.173 -7.485 9.649 1.00 90.00 104 1.A 789 ? 1 +ATOM O OD1 ASN 1.A 1 104 . 25.789 -8.293 8.780 1.00 69.36 104 1.A 790 ? 1 +ATOM N ND2 ASN 1.A 1 104 . 25.335 -6.970 10.556 1.00 66.10 104 1.A 791 ? 1 +ATOM N N ASP 1.A 1 105 . 28.921 -8.896 12.741 1.00 43.65 105 1.A 792 ? 1 +ATOM C CA ASP 1.A 1 105 . 28.847 -10.169 13.386 1.00 51.41 105 1.A 793 ? 1 +ATOM C C ASP 1.A 1 105 . 29.288 -10.248 14.858 1.00 41.92 105 1.A 794 ? 1 +ATOM O O ASP 1.A 1 105 . 30.410 -9.809 15.220 1.00 30.69 105 1.A 795 ? 1 +ATOM C CB ASP 1.A 1 105 . 29.401 -11.327 12.528 1.00 60.35 105 1.A 796 ? 1 +ATOM C CG ASP 1.A 1 105 . 28.493 -12.500 12.690 1.00 61.61 105 1.A 797 ? 1 +ATOM O OD1 ASP 1.A 1 105 . 27.428 -12.581 12.093 1.00 89.28 105 1.A 798 ? 1 +ATOM O OD2 ASP 1.A 1 105 . 28.778 -13.191 13.773 1.00 85.67 105 1.A 799 ? 1 +ATOM N N ILE 1.A 1 106 . 28.441 -10.935 15.670 1.00 30.82 106 1.A 800 ? 1 +ATOM C CA ILE 1.A 1 106 . 28.773 -11.182 17.069 1.00 31.51 106 1.A 801 ? 1 +ATOM C C ILE 1.A 1 106 . 30.138 -11.794 17.141 1.00 31.86 106 1.A 802 ? 1 +ATOM O O ILE 1.A 1 106 . 30.785 -11.792 18.186 1.00 52.04 106 1.A 803 ? 1 +ATOM C CB ILE 1.A 1 106 . 27.840 -12.131 17.800 1.00 29.19 106 1.A 804 ? 1 +ATOM C CG1 ILE 1.A 1 106 . 27.126 -12.960 16.758 1.00 31.18 106 1.A 805 ? 1 +ATOM C CG2 ILE 1.A 1 106 . 26.832 -11.412 18.708 1.00 27.18 106 1.A 806 ? 1 +ATOM C CD1 ILE 1.A 1 106 . 25.813 -13.520 17.284 1.00 90.00 106 1.A 807 ? 1 +ATOM N N GLY 1.A 1 107 . 30.567 -12.364 16.044 1.00 13.66 107 1.A 808 ? 1 +ATOM C CA GLY 1.A 1 107 . 31.888 -13.008 16.032 1.00 12.27 107 1.A 809 ? 1 +ATOM C C GLY 1.A 1 107 . 32.998 -12.026 15.725 1.00 19.95 107 1.A 810 ? 1 +ATOM O O GLY 1.A 1 107 . 34.145 -12.425 15.604 1.00 32.11 107 1.A 811 ? 1 +ATOM N N ASP 1.A 1 108 . 32.664 -10.742 15.555 1.00 17.66 108 1.A 812 ? 1 +ATOM C CA ASP 1.A 1 108 . 33.701 -9.745 15.277 1.00 20.08 108 1.A 813 ? 1 +ATOM C C ASP 1.A 1 108 . 33.694 -8.654 16.328 1.00 23.78 108 1.A 814 ? 1 +ATOM O O ASP 1.A 1 108 . 34.445 -7.726 16.237 1.00 24.35 108 1.A 815 ? 1 +ATOM C CB ASP 1.A 1 108 . 33.408 -8.976 14.005 1.00 15.55 108 1.A 816 ? 1 +ATOM C CG ASP 1.A 1 108 . 33.782 -9.543 12.679 1.00 42.27 108 1.A 817 ? 1 +ATOM O OD1 ASP 1.A 1 108 . 34.936 -10.225 12.638 1.00 28.23 108 1.A 818 ? 1 +ATOM O OD2 ASP 1.A 1 108 . 33.137 -9.189 11.708 1.00 32.11 108 1.A 819 ? 1 +ATOM N N ASP 1.A 1 109 . 32.750 -8.739 17.234 1.00 25.77 109 1.A 820 ? 1 +ATOM C CA ASP 1.A 1 109 . 32.546 -7.812 18.294 1.00 25.82 109 1.A 821 ? 1 +ATOM C C ASP 1.A 1 109 . 33.803 -7.510 19.126 1.00 25.30 109 1.A 822 ? 1 +ATOM O O ASP 1.A 1 109 . 34.004 -6.406 19.643 1.00 22.01 109 1.A 823 ? 1 +ATOM C CB ASP 1.A 1 109 . 31.549 -8.539 19.204 1.00 16.89 109 1.A 824 ? 1 +ATOM C CG ASP 1.A 1 109 . 31.391 -7.877 20.560 1.00 17.64 109 1.A 825 ? 1 +ATOM O OD1 ASP 1.A 1 109 . 30.648 -6.961 20.744 1.00 16.18 109 1.A 826 ? 1 +ATOM O OD2 ASP 1.A 1 109 . 32.097 -8.412 21.520 1.00 12.12 109 1.A 827 ? 1 +ATOM N N TRP 1.A 1 110 . 34.606 -8.557 19.338 1.00 19.63 110 1.A 828 ? 1 +ATOM C CA TRP 1.A 1 110 . 35.858 -8.511 20.130 1.00 15.52 110 1.A 829 ? 1 +ATOM C C TRP 1.A 1 110 . 36.807 -7.381 19.789 1.00 25.47 110 1.A 830 ? 1 +ATOM O O TRP 1.A 1 110 . 37.808 -7.155 20.483 1.00 31.31 110 1.A 831 ? 1 +ATOM C CB TRP 1.A 1 110 . 36.666 -9.830 20.040 1.00 9.77 110 1.A 832 ? 1 +ATOM C CG TRP 1.A 1 110 . 37.498 -10.031 18.772 1.00 27.99 110 1.A 833 ? 1 +ATOM C CD1 TRP 1.A 1 110 . 37.170 -10.887 17.776 1.00 20.03 110 1.A 834 ? 1 +ATOM C CD2 TRP 1.A 1 110 . 38.757 -9.404 18.350 1.00 28.63 110 1.A 835 ? 1 +ATOM N NE1 TRP 1.A 1 110 . 38.093 -10.816 16.758 1.00 17.39 110 1.A 836 ? 1 +ATOM C CE2 TRP 1.A 1 110 . 39.064 -9.938 17.059 1.00 17.20 110 1.A 837 ? 1 +ATOM C CE3 TRP 1.A 1 110 . 39.640 -8.441 18.910 1.00 32.21 110 1.A 838 ? 1 +ATOM C CZ2 TRP 1.A 1 110 . 40.192 -9.545 16.327 1.00 20.82 110 1.A 839 ? 1 +ATOM C CZ3 TRP 1.A 1 110 . 40.783 -8.074 18.206 1.00 27.40 110 1.A 840 ? 1 +ATOM C CH2 TRP 1.A 1 110 . 41.042 -8.622 16.927 1.00 28.86 110 1.A 841 ? 1 +ATOM N N LYS 1.A 1 111 . 36.535 -6.726 18.672 1.00 19.20 111 1.A 842 ? 1 +ATOM C CA LYS 1.A 1 111 . 37.415 -5.701 18.202 1.00 18.96 111 1.A 843 ? 1 +ATOM C C LYS 1.A 1 111 . 36.688 -4.460 18.019 1.00 14.33 111 1.A 844 ? 1 +ATOM O O LYS 1.A 1 111 . 37.299 -3.503 17.647 1.00 27.26 111 1.A 845 ? 1 +ATOM C CB LYS 1.A 1 111 . 38.109 -6.028 16.908 1.00 20.61 111 1.A 846 ? 1 +ATOM C CG LYS 1.A 1 111 . 37.148 -6.245 15.750 1.00 9.07 111 1.A 847 ? 1 +ATOM C CD LYS 1.A 1 111 . 37.922 -6.511 14.485 1.00 33.80 111 1.A 848 ? 1 +ATOM C CE LYS 1.A 1 111 . 37.123 -7.237 13.425 1.00 43.82 111 1.A 849 ? 1 +ATOM N NZ LYS 1.A 1 111 . 37.963 -8.061 12.529 1.00 71.46 111 1.A 850 ? 1 +ATOM N N ALA 1.A 1 112 . 35.390 -4.534 18.254 1.00 5.93 112 1.A 851 ? 1 +ATOM C CA ALA 1.A 1 112 . 34.498 -3.407 18.217 1.00 4.00 112 1.A 852 ? 1 +ATOM C C ALA 1.A 1 112 . 34.819 -2.254 19.168 1.00 10.38 112 1.A 853 ? 1 +ATOM O O ALA 1.A 1 112 . 34.047 -1.267 19.163 1.00 28.19 112 1.A 854 ? 1 +ATOM C CB ALA 1.A 1 112 . 33.133 -3.864 18.624 1.00 4.00 112 1.A 855 ? 1 +ATOM N N THR 1.A 1 113 . 35.868 -2.357 20.010 1.00 13.76 113 1.A 856 ? 1 +ATOM C CA THR 1.A 1 113 . 36.066 -1.310 21.011 1.00 9.96 113 1.A 857 ? 1 +ATOM C C THR 1.A 1 113 . 37.463 -0.885 21.361 1.00 14.78 113 1.A 858 ? 1 +ATOM O O THR 1.A 1 113 . 38.291 -1.698 21.816 1.00 24.66 113 1.A 859 ? 1 +ATOM C CB THR 1.A 1 113 . 35.322 -1.606 22.322 1.00 11.97 113 1.A 860 ? 1 +ATOM O OG1 THR 1.A 1 113 . 34.000 -2.075 22.110 1.00 33.26 113 1.A 861 ? 1 +ATOM C CG2 THR 1.A 1 113 . 35.332 -0.368 23.187 1.00 23.13 113 1.A 862 ? 1 +ATOM N N ARG 1.A 1 114 . 37.583 0.443 21.239 1.00 4.00 114 1.A 863 ? 1 +ATOM C CA ARG 1.A 1 114 . 38.750 1.302 21.472 1.00 26.92 114 1.A 864 ? 1 +ATOM C C ARG 1.A 1 114 . 38.655 2.083 22.833 1.00 26.11 114 1.A 865 ? 1 +ATOM O O ARG 1.A 1 114 . 37.598 2.337 23.407 1.00 15.19 114 1.A 866 ? 1 +ATOM C CB ARG 1.A 1 114 . 38.899 2.322 20.285 1.00 8.53 114 1.A 867 ? 1 +ATOM C CG ARG 1.A 1 114 . 39.439 1.700 18.997 1.00 43.57 114 1.A 868 ? 1 +ATOM C CD ARG 1.A 1 114 . 38.703 2.172 17.743 1.00 43.04 114 1.A 869 ? 1 +ATOM N NE ARG 1.A 1 114 . 39.601 2.715 16.724 1.00 35.16 114 1.A 870 ? 1 +ATOM C CZ ARG 1.A 1 114 . 39.639 2.311 15.452 1.00 36.07 114 1.A 871 ? 1 +ATOM N NH1 ARG 1.A 1 114 . 38.853 1.361 14.982 1.00 39.48 114 1.A 872 ? 1 +ATOM N NH2 ARG 1.A 1 114 . 40.496 2.889 14.616 1.00 48.68 114 1.A 873 ? 1 +ATOM N N VAL 1.A 1 115 . 39.774 2.531 23.352 1.00 16.84 115 1.A 874 ? 1 +ATOM C CA VAL 1.A 1 115 . 39.669 3.246 24.566 1.00 16.11 115 1.A 875 ? 1 +ATOM C C VAL 1.A 1 115 . 40.720 4.313 24.632 1.00 16.49 115 1.A 876 ? 1 +ATOM O O VAL 1.A 1 115 . 41.827 4.086 24.123 1.00 21.04 115 1.A 877 ? 1 +ATOM C CB VAL 1.A 1 115 . 39.880 2.256 25.718 1.00 29.56 115 1.A 878 ? 1 +ATOM C CG1 VAL 1.A 1 115 . 41.309 1.722 25.607 1.00 6.29 115 1.A 879 ? 1 +ATOM C CG2 VAL 1.A 1 115 . 39.599 2.892 27.106 1.00 4.00 115 1.A 880 ? 1 +ATOM N N GLY 1.A 1 116 . 40.366 5.437 25.321 1.00 16.60 116 1.A 881 ? 1 +ATOM C CA GLY 1.A 1 116 . 41.305 6.529 25.598 1.00 16.82 116 1.A 882 ? 1 +ATOM C C GLY 1.A 1 116 . 40.835 7.606 26.599 1.00 14.37 116 1.A 883 ? 1 +ATOM O O GLY 1.A 1 116 . 39.763 7.522 27.247 1.00 20.48 116 1.A 884 ? 1 +ATOM N N ILE 1.A 1 117 . 41.638 8.681 26.647 1.00 11.56 117 1.A 885 ? 1 +ATOM C CA ILE 1.A 1 117 . 41.271 9.854 27.405 1.00 20.21 117 1.A 886 ? 1 +ATOM C C ILE 1.A 1 117 . 40.893 11.033 26.556 1.00 17.02 117 1.A 887 ? 1 +ATOM O O ILE 1.A 1 117 . 40.920 11.019 25.318 1.00 39.24 117 1.A 888 ? 1 +ATOM C CB ILE 1.A 1 117 . 42.307 10.453 28.354 1.00 31.83 117 1.A 889 ? 1 +ATOM C CG1 ILE 1.A 1 117 . 43.531 10.914 27.694 1.00 12.99 117 1.A 890 ? 1 +ATOM C CG2 ILE 1.A 1 117 . 42.760 9.550 29.456 1.00 20.47 117 1.A 891 ? 1 +ATOM C CD1 ILE 1.A 1 117 . 44.614 10.399 28.609 1.00 41.31 117 1.A 892 ? 1 +ATOM N N ASN 1.A 1 118 . 40.641 12.072 27.338 1.00 4.64 118 1.A 893 ? 1 +ATOM C CA ASN 1.A 1 118 . 40.350 13.427 26.970 1.00 16.67 118 1.A 894 ? 1 +ATOM C C ASN 1.A 1 118 . 40.309 14.392 28.142 1.00 28.56 118 1.A 895 ? 1 +ATOM O O ASN 1.A 1 118 . 39.731 14.170 29.182 1.00 31.95 118 1.A 896 ? 1 +ATOM C CB ASN 1.A 1 118 . 39.048 13.575 26.200 1.00 22.48 118 1.A 897 ? 1 +ATOM C CG ASN 1.A 1 118 . 39.271 13.495 24.720 1.00 35.04 118 1.A 898 ? 1 +ATOM O OD1 ASN 1.A 1 118 . 38.553 12.753 24.079 1.00 20.67 118 1.A 899 ? 1 +ATOM N ND2 ASN 1.A 1 118 . 40.351 14.097 24.213 1.00 4.00 118 1.A 900 ? 1 +ATOM N N ILE 1.A 1 119 . 40.847 15.543 27.924 1.00 36.37 119 1.A 901 ? 1 +ATOM C CA ILE 1.A 1 119 . 40.812 16.561 28.930 1.00 29.02 119 1.A 902 ? 1 +ATOM C C ILE 1.A 1 119 . 39.941 17.724 28.495 1.00 22.86 119 1.A 903 ? 1 +ATOM O O ILE 1.A 1 119 . 40.052 18.303 27.416 1.00 28.10 119 1.A 904 ? 1 +ATOM C CB ILE 1.A 1 119 . 42.247 16.961 29.262 1.00 22.81 119 1.A 905 ? 1 +ATOM C CG1 ILE 1.A 1 119 . 42.986 15.656 29.439 1.00 23.78 119 1.A 906 ? 1 +ATOM C CG2 ILE 1.A 1 119 . 42.361 17.727 30.578 1.00 16.63 119 1.A 907 ? 1 +ATOM C CD1 ILE 1.A 1 119 . 44.383 15.827 30.019 1.00 13.11 119 1.A 908 ? 1 +ATOM N N PHE 1.A 1 120 . 39.027 18.087 29.314 1.00 21.80 120 1.A 909 ? 1 +ATOM C CA PHE 1.A 1 120 . 38.293 19.241 28.887 1.00 28.97 120 1.A 910 ? 1 +ATOM C C PHE 1.A 1 120 . 38.579 20.407 29.777 1.00 39.83 120 1.A 911 ? 1 +ATOM O O PHE 1.A 1 120 . 38.847 20.298 30.971 1.00 34.58 120 1.A 912 ? 1 +ATOM C CB PHE 1.A 1 120 . 36.785 19.083 28.693 1.00 24.13 120 1.A 913 ? 1 +ATOM C CG PHE 1.A 1 120 . 36.444 17.877 27.889 1.00 29.81 120 1.A 914 ? 1 +ATOM C CD1 PHE 1.A 1 120 . 36.887 16.601 28.255 1.00 24.01 120 1.A 915 ? 1 +ATOM C CD2 PHE 1.A 1 120 . 35.720 18.050 26.705 1.00 31.22 120 1.A 916 ? 1 +ATOM C CE1 PHE 1.A 1 120 . 36.560 15.501 27.456 1.00 20.73 120 1.A 917 ? 1 +ATOM C CE2 PHE 1.A 1 120 . 35.364 16.955 25.915 1.00 22.78 120 1.A 918 ? 1 +ATOM C CZ PHE 1.A 1 120 . 35.819 15.681 26.281 1.00 12.91 120 1.A 919 ? 1 +ATOM N N THR 1.A 1 121 . 38.559 21.539 29.143 1.00 54.18 121 1.A 920 ? 1 +ATOM C CA THR 1.A 1 121 . 38.722 22.777 29.825 1.00 49.47 121 1.A 921 ? 1 +ATOM C C THR 1.A 1 121 . 37.650 23.622 29.276 1.00 46.09 121 1.A 922 ? 1 +ATOM O O THR 1.A 1 121 . 36.790 23.099 28.576 1.00 39.27 121 1.A 923 ? 1 +ATOM C CB THR 1.A 1 121 . 40.098 23.453 29.797 1.00 35.90 121 1.A 924 ? 1 +ATOM O OG1 THR 1.A 1 121 . 40.894 22.861 28.814 1.00 60.49 121 1.A 925 ? 1 +ATOM C CG2 THR 1.A 1 121 . 40.761 23.334 31.166 0.00 57.72 121 1.A 926 ? 1 +ATOM N N ARG 1.A 1 122 . 37.692 24.891 29.633 1.00 57.26 122 1.A 927 ? 1 +ATOM C CA ARG 1.A 1 122 . 36.667 25.838 29.239 1.00 49.05 122 1.A 928 ? 1 +ATOM C C ARG 1.A 1 122 . 37.132 26.777 28.150 1.00 46.44 122 1.A 929 ? 1 +ATOM O O ARG 1.A 1 122 . 38.342 26.956 27.913 1.00 42.60 122 1.A 930 ? 1 +ATOM C CB ARG 1.A 1 122 . 36.216 26.617 30.470 1.00 33.04 122 1.A 931 ? 1 +ATOM C CG ARG 1.A 1 122 . 35.602 25.727 31.534 1.00 82.81 122 1.A 932 ? 1 +ATOM C CD ARG 1.A 1 122 . 34.581 26.448 32.395 1.00 12.32 122 1.A 933 ? 1 +ATOM N NE ARG 1.A 1 122 . 33.184 26.009 32.262 1.00 26.76 122 1.A 934 ? 1 +ATOM C CZ ARG 1.A 1 122 . 32.317 25.747 33.295 1.00 44.99 122 1.A 935 ? 1 +ATOM N NH1 ARG 1.A 1 122 . 32.628 25.846 34.591 1.00 51.81 122 1.A 936 ? 1 +ATOM N NH2 ARG 1.A 1 122 . 31.059 25.463 33.003 1.00 47.71 122 1.A 937 ? 1 +ATOM N N LEU 1.A 1 123 . 36.169 27.379 27.473 1.00 44.40 123 1.A 938 ? 1 +ATOM C CA LEU 1.A 1 123 . 36.575 28.349 26.492 1.00 55.26 123 1.A 939 ? 1 +ATOM C C LEU 1.A 1 123 . 36.326 29.728 27.061 1.00 63.44 123 1.A 940 ? 1 +ATOM O O LEU 1.A 1 123 . 35.492 29.851 27.954 1.00 73.88 123 1.A 941 ? 1 +ATOM C CB LEU 1.A 1 123 . 35.860 28.148 25.165 0.00 56.30 123 1.A 942 ? 1 +ATOM C CG LEU 1.A 1 123 . 36.405 26.937 24.440 1.00 30.40 123 1.A 943 ? 1 +ATOM C CD1 LEU 1.A 1 123 . 35.515 26.672 23.238 1.00 13.14 123 1.A 944 ? 1 +ATOM C CD2 LEU 1.A 1 123 . 37.844 27.211 24.011 1.00 14.20 123 1.A 945 ? 1 +ATOM N N ARG 1.A 1 124 . 37.058 30.744 26.592 1.00 51.24 124 1.A 946 ? 1 +ATOM C CA ARG 1.A 1 124 . 36.837 32.110 27.062 0.00 41.83 124 1.A 947 ? 1 +ATOM C C ARG 1.A 1 124 . 35.637 32.741 26.356 0.00 34.47 124 1.A 948 ? 1 +ATOM O O ARG 1.A 1 124 . 35.037 32.125 25.478 0.00 32.32 124 1.A 949 ? 1 +ATOM C CB ARG 1.A 1 124 . 38.078 32.993 26.961 0.00 40.79 124 1.A 950 ? 1 +ATOM C CG ARG 1.A 1 124 . 38.758 32.949 25.597 0.00 27.99 124 1.A 951 ? 1 +ATOM C CD ARG 1.A 1 124 . 39.971 33.870 25.509 0.00 27.99 124 1.A 952 ? 1 +ATOM N NE ARG 1.A 1 124 . 39.634 35.281 25.678 0.00 27.99 124 1.A 953 ? 1 +ATOM C CZ ARG 1.A 1 124 . 40.123 36.056 26.644 0.00 27.99 124 1.A 954 ? 1 +ATOM N NH1 ARG 1.A 1 124 . 40.971 35.592 27.559 0.00 27.99 124 1.A 955 ? 1 +ATOM N NH2 ARG 1.A 1 124 . 39.744 37.329 26.704 0.00 27.99 124 1.A 956 ? 1 +ATOM N N THR 1.A 1 125 . 35.290 33.970 26.746 0.00 31.08 125 1.A 957 ? 1 +ATOM C CA THR 1.A 1 125 . 34.157 34.683 26.168 0.00 29.13 125 1.A 958 ? 1 +ATOM C C THR 1.A 1 125 . 32.832 33.977 26.416 0.00 28.36 125 1.A 959 ? 1 +ATOM O O THR 1.A 1 125 . 32.717 32.784 26.060 0.00 28.15 125 1.A 960 ? 1 +ATOM C CB THR 1.A 1 125 . 34.341 35.018 24.674 0.00 28.74 125 1.A 961 ? 1 +ATOM O OG1 THR 1.A 1 125 . 35.484 35.831 24.497 0.00 27.99 125 1.A 962 ? 1 +ATOM C CG2 THR 1.A 1 125 . 33.105 35.742 24.150 0.00 27.99 125 1.A 963 ? 1 +HETATM C C1 NAG 1.C 2 . . 36.097 24.731 18.551 1.00 74.64 1 1.C 964 ? 1 +HETATM C C2 NAG 1.C 2 . . 36.841 24.280 17.298 1.00 90.00 1 1.C 965 ? 1 +HETATM C C3 NAG 1.C 2 . . 38.191 24.996 17.307 1.00 69.64 1 1.C 966 ? 1 +HETATM C C4 NAG 1.C 2 . . 37.930 26.507 17.335 1.00 90.00 1 1.C 967 ? 1 +HETATM C C5 NAG 1.C 2 . . 37.118 26.889 18.595 1.00 89.74 1 1.C 968 ? 1 +HETATM C C6 NAG 1.C 2 . . 36.636 28.326 18.719 1.00 90.00 1 1.C 969 ? 1 +HETATM C C7 NAG 1.C 2 . . 35.948 22.080 16.874 1.00 90.00 1 1.C 970 ? 1 +HETATM C C8 NAG 1.C 2 . . 34.960 22.767 15.881 1.00 31.98 1 1.C 971 ? 1 +HETATM N N2 NAG 1.C 2 . . 36.989 22.845 17.232 1.00 90.00 1 1.C 972 ? 1 +HETATM O O3 NAG 1.C 2 . . 38.879 24.744 16.078 0.00 27.99 1 1.C 973 ? 1 +HETATM O O4 NAG 1.C 2 . . 39.175 27.211 17.276 1.00 67.60 1 1.C 974 ? 1 +HETATM O O5 NAG 1.C 2 . . 35.883 26.133 18.477 1.00 90.00 1 1.C 975 ? 1 +HETATM O O6 NAG 1.C 2 . . 35.310 28.501 19.242 1.00 60.41 1 1.C 976 ? 1 +HETATM O O7 NAG 1.C 2 . . 35.767 20.938 17.325 0.00 27.99 1 1.C 977 ? 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_ins_code +1.A 1 LYS 3 1.A 3 ? +1.A 1 CYS 4 1.A 4 ? +1.A 1 SER 5 1.A 5 ? +1.A 1 LEU 6 1.A 6 ? +1.A 1 THR 7 1.A 7 ? +1.A 1 GLY 8 1.A 8 ? +1.A 1 LYS 9 1.A 9 ? +1.A 1 TRP 10 1.A 10 ? +1.A 1 THR 11 1.A 11 ? +1.A 1 ASN 12 1.A 12 ? +1.A 1 ASP 13 1.A 13 ? +1.A 1 LEU 14 1.A 14 ? +1.A 1 GLY 15 1.A 15 ? +1.A 1 SER 16 1.A 16 ? +1.A 1 ASN 17 1.A 17 ? +1.A 1 MET 18 1.A 18 ? +1.A 1 THR 19 1.A 19 ? +1.A 1 ILE 20 1.A 20 ? +1.A 1 GLY 21 1.A 21 ? +1.A 1 ALA 22 1.A 22 ? +1.A 1 VAL 23 1.A 23 ? +1.A 1 ASN 24 1.A 24 ? +1.A 1 SER 25 1.A 25 ? +1.A 1 ARG 26 1.A 26 ? +1.A 1 GLY 27 1.A 27 ? +1.A 1 GLU 28 1.A 28 ? +1.A 1 PHE 29 1.A 29 ? +1.A 1 THR 30 1.A 30 ? +1.A 1 GLY 31 1.A 31 ? +1.A 1 THR 32 1.A 32 ? +1.A 1 TYR 33 1.A 33 ? +1.A 1 THR 34 1.A 34 ? +1.A 1 THR 35 1.A 35 ? +1.A 1 ALA 36 1.A 36 ? +1.A 1 VAL 37 1.A 37 ? +1.A 1 THR 38 1.A 38 ? +1.A 1 ALA 39 1.A 39 ? +1.A 1 THR 40 1.A 40 ? +1.A 1 SER 41 1.A 41 ? +1.A 1 ASN 42 1.A 42 ? +1.A 1 GLU 43 1.A 43 ? +1.A 1 ILE 44 1.A 44 ? +1.A 1 LYS 45 1.A 45 ? +1.A 1 GLU 46 1.A 46 ? +1.A 1 SER 47 1.A 47 ? +1.A 1 PRO 48 1.A 48 ? +1.A 1 LEU 49 1.A 49 ? +1.A 1 HIS 50 1.A 50 ? +1.A 1 GLY 51 1.A 51 ? +1.A 1 THR 52 1.A 52 ? +1.A 1 GLU 53 1.A 53 ? +1.A 1 ASN 54 1.A 54 ? +1.A 1 THR 55 1.A 55 ? +1.A 1 ILE 56 1.A 56 ? +1.A 1 ASN 57 1.A 57 ? +1.A 1 LYS 58 1.A 58 ? +1.A 1 ARG 59 1.A 59 ? +1.A 1 THR 60 1.A 60 ? +1.A 1 GLN 61 1.A 61 ? +1.A 1 PRO 62 1.A 62 ? +1.A 1 THR 63 1.A 63 ? +1.A 1 PHE 64 1.A 64 ? +1.A 1 GLY 65 1.A 65 ? +1.A 1 PHE 66 1.A 66 ? +1.A 1 THR 67 1.A 67 ? +1.A 1 VAL 68 1.A 68 ? +1.A 1 ASN 69 1.A 69 ? +1.A 1 TRP 70 1.A 70 ? +1.A 1 LYS 71 1.A 71 ? +1.A 1 PHE 72 1.A 72 ? +1.A 1 SER 73 1.A 73 ? +1.A 1 GLU 74 1.A 74 ? +1.A 1 SER 75 1.A 75 ? +1.A 1 THR 76 1.A 76 ? +1.A 1 THR 77 1.A 77 ? +1.A 1 VAL 78 1.A 78 ? +1.A 1 PHE 79 1.A 79 ? +1.A 1 THR 80 1.A 80 ? +1.A 1 GLY 81 1.A 81 ? +1.A 1 GLN 82 1.A 82 ? +1.A 1 CYS 83 1.A 83 ? +1.A 1 PHE 84 1.A 84 ? +1.A 1 ILE 85 1.A 85 ? +1.A 1 ASP 86 1.A 86 ? +1.A 1 ARG 87 1.A 87 ? +1.A 1 ASN 88 1.A 88 ? +1.A 1 GLY 89 1.A 89 ? +1.A 1 LYS 90 1.A 90 ? +1.A 1 GLU 91 1.A 91 ? +1.A 1 VAL 92 1.A 92 ? +1.A 1 LEU 93 1.A 93 ? +1.A 1 LYS 94 1.A 94 ? +1.A 1 THR 95 1.A 95 ? +1.A 1 MET 96 1.A 96 ? +1.A 1 TRP 97 1.A 97 ? +1.A 1 LEU 98 1.A 98 ? +1.A 1 LEU 99 1.A 99 ? +1.A 1 ARG 100 1.A 100 ? +1.A 1 SER 101 1.A 101 ? +1.A 1 SER 102 1.A 102 ? +1.A 1 VAL 103 1.A 103 ? +1.A 1 ASN 104 1.A 104 ? +1.A 1 ASP 105 1.A 105 ? +1.A 1 ILE 106 1.A 106 ? +1.A 1 GLY 107 1.A 107 ? +1.A 1 ASP 108 1.A 108 ? +1.A 1 ASP 109 1.A 109 ? +1.A 1 TRP 110 1.A 110 ? +1.A 1 LYS 111 1.A 111 ? +1.A 1 ALA 112 1.A 112 ? +1.A 1 THR 113 1.A 113 ? +1.A 1 ARG 114 1.A 114 ? +1.A 1 VAL 115 1.A 115 ? +1.A 1 GLY 116 1.A 116 ? +1.A 1 ILE 117 1.A 117 ? +1.A 1 ASN 118 1.A 118 ? +1.A 1 ILE 119 1.A 119 ? +1.A 1 PHE 120 1.A 120 ? +1.A 1 THR 121 1.A 121 ? +1.A 1 ARG 122 1.A 122 ? +1.A 1 LEU 123 1.A 123 ? +1.A 1 ARG 124 1.A 124 ? +1.A 1 THR 125 1.A 125 ? +# diff --git a/tests/test_data/resolved_smiles_reference.csv b/tests/test_data/resolved_smiles_reference.csv new file mode 100644 index 000000000..27ca1a318 --- /dev/null +++ b/tests/test_data/resolved_smiles_reference.csv @@ -0,0 +1,210 @@ +pdbid,chain,comp_ids,resolved_smiles,resolved_inchikey +1ngx,E,JEF,CCO[C@H](C)COC(C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC,ZVNBOWIKQXMKKM-AJRIYNOGSA-N +1ngx,F,JEF,CCO[C@H](C)COC(C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC,ZVNBOWIKQXMKKM-AJRIYNOGSA-N +1ppc,B,MID,N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,XXTWZTPVNIYSJZ-XMMPIXPASA-N +1ppc,C,CA,[CaH2],FAQLAUHZSGTTLN-UHFFFAOYSA-N +1qz5,B,CA,[CaH2],FAQLAUHZSGTTLN-UHFFFAOYSA-N +1qz5,C,ATP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,ZKHQWZAMYRWXGA-KQYNXXCUSA-N 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-2dty,L,CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O -2dty,M,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O -2dty,N,[Mn] -2dty,O,[CaH2] -2dty,P,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O -2dty,Q,[Mn] -2dty,R,[CaH2] -2dty,S,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O -2dty,T,[Mn] -2dty,U,[CaH2] -2dty,V,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O -2dty,W,[Mn] -2dty,X,[CaH2] -6u6k,B,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O -6u6k,D,O.O.O.O.O.O.O.O -2e84,B,[Zn] -2e84,C,[Zn] -2e84,D,[Zn] -2e84,E,[Zn] -2e84,F,[NaH] -2e84,G,[NaH] -2e84,H,[NaH] -2e84,I,[NaH] -2e84,J,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,K,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,L,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,M,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,N,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,O,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,P,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,Q,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,R,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,S,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,T,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,U,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,V,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,W,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,X,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C -2e84,Y,C=Cc1=c(C)-c2=CC3=[N+]4C(=Cc5=c(C)-c(CCC(=O)O)=c6C=C7C(CCC(=O)O)=C(C)C8=[N+]7[Fe@SP2]4(n-2-c-1=C8)n-5-6)C(C)=C3C=C diff --git a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/6S8O__1__1.A.pdb b/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/6S8O__1__1.A.pdb deleted file mode 100644 index b359eea75..000000000 --- a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/6S8O__1__1.A.pdb +++ /dev/null @@ -1,13861 +0,0 @@ -CRYST1 145.564 152.531 142.515 90.00 120.69 90.00 C 1 2 1 4 -ATOM 1 N ALA B 402 -64.164 -18.538 132.155 1.00119.76 A N -ATOM 2 CA ALA B 402 -62.911 -18.419 131.419 1.00130.63 A C -ATOM 3 C ALA B 402 -61.800 -19.208 132.104 1.00130.47 A C -ATOM 4 O ALA B 402 -61.216 -18.751 133.087 1.00133.86 A O -ATOM 5 CB ALA B 402 -62.516 -16.957 131.278 1.00122.41 A C -ATOM 6 N LEU B 403 -61.511 -20.394 131.577 1.00130.13 A N -ATOM 7 CA LEU B 403 -60.495 -21.266 132.146 1.00131.00 A C -ATOM 8 C LEU B 403 -59.161 -21.053 131.442 1.00136.08 A C -ATOM 9 O LEU B 403 -59.101 -20.949 130.214 1.00139.02 A O -ATOM 10 CB LEU B 403 -60.925 -22.732 132.038 1.00129.05 A C -ATOM 11 CG LEU B 403 -60.153 -23.797 132.828 1.00120.91 A C -ATOM 12 CD1 LEU B 403 -58.957 -24.333 132.047 1.00123.68 A C -ATOM 13 CD2 LEU B 403 -59.711 -23.252 134.180 1.00125.22 A C -ATOM 14 N ALA B 404 -58.089 -20.990 132.237 1.00134.16 A N -ATOM 15 CA ALA B 404 -56.738 -20.830 131.719 1.00135.79 A C -ATOM 16 C ALA B 404 -55.765 -21.326 132.772 1.00138.12 A C -ATOM 17 O ALA B 404 -55.990 -21.075 133.965 1.00138.55 A O -ATOM 18 CB ALA B 404 -56.439 -19.370 131.364 1.00126.82 A C -ATOM 19 N PRO B 405 -54.701 -22.030 132.390 1.00138.78 A N -ATOM 20 CA PRO B 405 -53.741 -22.518 133.389 1.00134.15 A C -ATOM 21 C PRO B 405 -53.078 -21.366 134.130 1.00130.91 A C -ATOM 22 O PRO B 405 -52.637 -20.386 133.526 1.00124.42 A O -ATOM 23 CB PRO B 405 -52.730 -23.310 132.551 1.00130.45 A C -ATOM 24 CG PRO B 405 -53.469 -23.670 131.301 1.00141.70 A C -ATOM 25 CD PRO B 405 -54.386 -22.514 131.036 1.00138.30 A C -ATOM 26 N ARG B 406 -53.014 -21.491 135.453 1.00131.27 A N -ATOM 27 CA ARG B 406 -52.460 -20.462 136.317 1.00120.91 A C -ATOM 28 C ARG B 406 -51.277 -21.015 137.101 1.00124.82 A C -ATOM 29 O ARG B 406 -51.099 -22.230 137.227 1.00132.37 A O -ATOM 30 CB ARG B 406 -53.521 -19.923 137.286 1.00101.49 A C -ATOM 31 CG ARG B 406 -54.809 -19.500 136.608 1.00110.25 A C -ATOM 32 CD ARG B 406 -55.996 -20.275 137.149 1.00116.67 A C -ATOM 33 NE ARG B 406 -57.236 -19.923 136.463 1.00123.32 A N -ATOM 34 CZ ARG B 406 -58.425 -20.432 136.766 1.00123.67 A C -ATOM 35 NH1 ARG B 406 -58.537 -21.317 137.745 1.00119.16 A N -ATOM 36 NH2 ARG B 406 -59.502 -20.056 136.090 1.00124.19 A N -ATOM 37 N GLN B 407 -50.468 -20.101 137.632 1.00116.63 A N -ATOM 38 CA GLN B 407 -49.295 -20.454 138.417 1.00116.53 A C -ATOM 39 C GLN B 407 -49.290 -19.653 139.709 1.00116.71 A C -ATOM 40 O GLN B 407 -49.642 -18.469 139.718 1.00109.43 A O -ATOM 41 CB GLN B 407 -48.001 -20.199 137.633 1.00120.71 A C -ATOM 42 CG GLN B 407 -46.885 -21.174 137.959 1.00129.72 A C -ATOM 43 CD GLN B 407 -47.263 -22.611 137.655 1.00135.77 A C -ATOM 44 NE2 GLN B 407 -46.924 -23.518 138.563 1.00133.86 A N -ATOM 45 OE1 GLN B 407 -47.857 -22.901 136.616 1.00136.87 A O -ATOM 46 N VAL B 408 -48.891 -20.305 140.797 1.00123.38 A N -ATOM 47 CA VAL B 408 -48.866 -19.668 142.109 1.00117.03 A C -ATOM 48 C VAL B 408 -47.598 -18.838 142.243 1.00115.67 A C -ATOM 49 O VAL B 408 -46.509 -19.262 141.836 1.00110.49 A O -ATOM 50 CB VAL B 408 -48.967 -20.724 143.224 1.00106.81 A C -ATOM 51 CG1 VAL B 408 -49.193 -20.057 144.572 1.00106.08 A C -ATOM 52 CG2 VAL B 408 -50.082 -21.712 142.917 1.00 96.49 A C -ATOM 53 N LEU B 409 -47.737 -17.646 142.818 1.00115.49 A N -ATOM 54 CA LEU B 409 -46.629 -16.722 143.004 1.00116.24 A C -ATOM 55 C LEU B 409 -46.398 -16.479 144.489 1.00124.60 A C -ATOM 56 O LEU B 409 -47.337 -16.484 145.289 1.00120.29 A O -ATOM 57 CB LEU B 409 -46.895 -15.380 142.303 1.00104.61 A C -ATOM 58 CG LEU B 409 -46.533 -15.212 140.824 1.00112.44 A C -ATOM 59 CD1 LEU B 409 -47.232 -16.240 139.949 1.00111.78 A C -ATOM 60 CD2 LEU B 409 -46.866 -13.802 140.360 1.00 99.84 A C -ATOM 61 N ASP B 410 -45.135 -16.268 144.852 1.00126.18 A N -ATOM 62 CA ASP B 410 -44.781 -15.840 146.201 1.00124.64 A C -ATOM 63 C ASP B 410 -44.740 -14.315 146.210 1.00118.54 A C -ATOM 64 O ASP B 410 -43.908 -13.702 145.534 1.00121.24 A O -ATOM 65 CB ASP B 410 -43.454 -16.454 146.645 1.00130.97 A C -ATOM 66 CG ASP B 410 -42.303 -16.106 145.720 1.00137.21 A C -ATOM 67 OD1 ASP B 410 -42.527 -16.011 144.495 1.00140.90 A O -ATOM 68 OD2 ASP B 410 -41.172 -15.931 146.221 1.00125.21 A O -ATOM 69 N LEU B 411 -45.658 -13.702 146.961 1.00108.45 A N -ATOM 70 CA LEU B 411 -45.789 -12.249 146.925 1.00108.97 A C -ATOM 71 C LEU B 411 -44.577 -11.553 147.530 1.00116.23 A C -ATOM 72 O LEU B 411 -44.276 -10.413 147.161 1.00106.13 A O -ATOM 73 CB LEU B 411 -47.066 -11.816 147.647 1.00111.28 A C -ATOM 74 CG LEU B 411 -48.324 -11.642 146.791 1.00101.86 A C -ATOM 75 CD1 LEU B 411 -48.664 -12.918 146.034 1.00106.60 A C -ATOM 76 CD2 LEU B 411 -49.499 -11.198 147.650 1.00102.01 A C -ATOM 77 N GLU B 412 -43.868 -12.218 148.446 1.00122.42 A N -ATOM 78 CA GLU B 412 -42.709 -11.601 149.080 1.00119.66 A C -ATOM 79 C GLU B 412 -41.590 -11.310 148.089 1.00115.53 A C -ATOM 80 O GLU B 412 -40.755 -10.438 148.352 1.00123.10 A O -ATOM 81 CB GLU B 412 -42.188 -12.496 150.207 1.00119.44 A C -ATOM 82 CG GLU B 412 -43.242 -12.892 151.233 1.00124.56 A C -ATOM 83 CD GLU B 412 -43.738 -11.719 152.061 1.00133.15 A C -ATOM 84 OE1 GLU B 412 -43.055 -10.673 152.093 1.00131.56 A O -ATOM 85 OE2 GLU B 412 -44.814 -11.844 152.683 1.00137.66 A O -ATOM 86 N ASP B 413 -41.555 -12.015 146.956 1.00111.57 A N -ATOM 87 CA ASP B 413 -40.513 -11.773 145.964 1.00114.51 A C -ATOM 88 C ASP B 413 -40.837 -10.565 145.093 1.00114.89 A C -ATOM 89 O ASP B 413 -39.939 -9.792 144.741 1.00112.18 A O -ATOM 90 CB ASP B 413 -40.317 -13.017 145.098 1.00110.66 A C -ATOM 91 CG ASP B 413 -38.858 -13.294 144.799 1.00117.87 A C -ATOM 92 OD1 ASP B 413 -38.076 -12.325 144.694 1.00124.70 A O -ATOM 93 OD2 ASP B 413 -38.492 -14.482 144.670 1.00120.62 A O -ATOM 94 N LEU B 414 -42.110 -10.386 144.737 1.00109.69 A N -ATOM 95 CA LEU B 414 -42.520 -9.270 143.896 1.00106.78 A C -ATOM 96 C LEU B 414 -42.859 -8.016 144.687 1.00105.29 A C -ATOM 97 O LEU B 414 -42.922 -6.929 144.101 1.00106.73 A O -ATOM 98 CB LEU B 414 -43.731 -9.664 143.044 1.00101.36 A C -ATOM 99 CG LEU B 414 -43.502 -10.732 141.974 1.00102.26 A C -ATOM 100 CD1 LEU B 414 -44.716 -10.844 141.066 1.00103.93 A C -ATOM 101 CD2 LEU B 414 -42.250 -10.428 141.170 1.00100.26 A C -ATOM 102 N VAL B 415 -43.082 -8.138 145.996 1.00104.62 A N -ATOM 103 CA VAL B 415 -43.444 -6.980 146.801 1.00101.50 A C -ATOM 104 C VAL B 415 -42.224 -6.089 147.001 1.00 99.40 A C -ATOM 105 O VAL B 415 -41.072 -6.541 146.943 1.00110.16 A O -ATOM 106 CB VAL B 415 -44.039 -7.425 148.151 1.00 95.31 A C -ATOM 107 CG1 VAL B 415 -42.941 -7.887 149.100 1.00106.74 A C -ATOM 108 CG2 VAL B 415 -44.860 -6.310 148.772 1.00 79.38 A C -ATOM 109 N PHE B 416 -42.476 -4.801 147.218 1.00 91.75 A N -ATOM 110 CA PHE B 416 -41.426 -3.850 147.573 1.00 99.30 A C -ATOM 111 C PHE B 416 -41.262 -3.906 149.086 1.00100.55 A C -ATOM 112 O PHE B 416 -42.000 -3.253 149.828 1.00101.88 A O -ATOM 113 CB PHE B 416 -41.775 -2.448 147.086 1.00 94.15 A C -ATOM 114 CG PHE B 416 -41.781 -2.312 145.590 1.00 96.98 A C -ATOM 115 CD1 PHE B 416 -40.918 -3.064 144.809 1.00102.06 A C -ATOM 116 CD2 PHE B 416 -42.651 -1.435 144.963 1.00 97.14 A C -ATOM 117 CE1 PHE B 416 -40.920 -2.943 143.432 1.00 95.65 A C -ATOM 118 CE2 PHE B 416 -42.658 -1.308 143.585 1.00 94.34 A C -ATOM 119 CZ PHE B 416 -41.792 -2.063 142.819 1.00 90.39 A C -ATOM 120 N THR B 417 -40.290 -4.701 149.544 1.00106.43 A N -ATOM 121 CA THR B 417 -40.140 -4.957 150.973 1.00105.27 A C -ATOM 122 C THR B 417 -39.827 -3.685 151.750 1.00103.04 A C -ATOM 123 O THR B 417 -40.273 -3.531 152.893 1.00107.46 A O -ATOM 124 CB THR B 417 -39.045 -5.999 151.206 1.00107.41 A C -ATOM 125 CG2 THR B 417 -39.196 -6.631 152.581 1.00104.16 A C -ATOM 126 OG1 THR B 417 -39.135 -7.021 150.206 1.00106.68 A O -ATOM 127 N GLN B 418 -39.070 -2.763 151.151 1.00108.22 A N -ATOM 128 CA GLN B 418 -38.718 -1.527 151.839 1.00114.59 A C -ATOM 129 C GLN B 418 -39.925 -0.628 152.073 1.00105.78 A C -ATOM 130 O GLN B 418 -39.882 0.227 152.963 1.00114.24 A O -ATOM 131 CB GLN B 418 -37.646 -0.772 151.049 1.00119.37 A C -ATOM 132 CG GLN B 418 -36.226 -1.268 151.288 1.00123.38 A C -ATOM 133 CD GLN B 418 -36.020 -2.703 150.841 1.00118.06 A C -ATOM 134 NE2 GLN B 418 -35.281 -3.470 151.636 1.00 98.44 A N -ATOM 135 OE1 GLN B 418 -36.521 -3.119 149.797 1.00116.16 A O -ATOM 136 N GLY B 419 -40.994 -0.802 151.301 1.00102.06 A N -ATOM 137 CA GLY B 419 -42.210 -0.043 151.513 1.00108.93 A C -ATOM 138 C GLY B 419 -42.143 1.385 151.014 1.00106.47 A C -ATOM 139 O GLY B 419 -41.946 1.627 149.819 1.00101.77 A O -ATOM 140 N SER B 420 -42.303 2.344 151.929 1.00108.59 A N -ATOM 141 CA SER B 420 -42.376 3.745 151.530 1.00106.40 A C -ATOM 142 C SER B 420 -41.032 4.276 151.051 1.00106.09 A C -ATOM 143 O SER B 420 -40.992 5.149 150.177 1.00 94.57 A O -ATOM 144 CB SER B 420 -42.894 4.594 152.691 1.00105.71 A C -ATOM 145 OG SER B 420 -42.896 5.971 152.354 1.00105.63 A O -ATOM 146 N HIS B 421 -39.926 3.771 151.600 1.00109.53 A N -ATOM 147 CA HIS B 421 -38.606 4.296 151.280 1.00111.34 A C -ATOM 148 C HIS B 421 -37.862 3.445 150.252 1.00112.84 A C -ATOM 149 O HIS B 421 -36.629 3.495 150.186 1.00119.80 A O -ATOM 150 CB HIS B 421 -37.781 4.470 152.561 1.00117.47 A C -ATOM 151 CG HIS B 421 -37.055 3.237 153.001 1.00127.34 A C -ATOM 152 CD2 HIS B 421 -35.731 2.978 153.115 1.00121.74 A C -ATOM 153 ND1 HIS B 421 -37.705 2.090 153.401 1.00138.20 A N -ATOM 154 CE1 HIS B 421 -36.813 1.176 153.738 1.00131.04 A C -ATOM 155 NE2 HIS B 421 -35.607 1.689 153.572 1.00123.15 A N -ATOM 156 N PHE B 422 -38.587 2.694 149.426 1.00110.57 A N -ATOM 157 CA PHE B 422 -37.979 1.944 148.332 1.00115.81 A C -ATOM 158 C PHE B 422 -37.808 2.870 147.133 1.00107.86 A C -ATOM 159 O PHE B 422 -38.793 3.285 146.516 1.00108.11 A O -ATOM 160 CB PHE B 422 -38.836 0.733 147.971 1.00110.77 A C -ATOM 161 CG PHE B 422 -38.431 0.063 146.688 1.00105.50 A C -ATOM 162 CD1 PHE B 422 -37.347 -0.798 146.652 1.00113.56 A C -ATOM 163 CD2 PHE B 422 -39.137 0.292 145.517 1.00 99.41 A C -ATOM 164 CE1 PHE B 422 -36.972 -1.417 145.474 1.00114.20 A C -ATOM 165 CE2 PHE B 422 -38.766 -0.322 144.336 1.00102.72 A C -ATOM 166 CZ PHE B 422 -37.683 -1.178 144.314 1.00108.76 A C -ATOM 167 N MET B 423 -36.562 3.195 146.799 1.00102.68 A N -ATOM 168 CA MET B 423 -36.270 4.050 145.656 1.00105.49 A C -ATOM 169 C MET B 423 -35.977 3.193 144.431 1.00112.11 A C -ATOM 170 O MET B 423 -35.178 2.253 144.495 1.00110.07 A O -ATOM 171 CB MET B 423 -35.096 4.985 145.957 1.00110.99 A C -ATOM 172 CG MET B 423 -33.831 4.288 146.434 1.00121.09 A C -ATOM 173 SD MET B 423 -32.544 5.439 146.957 1.00111.91 A S -ATOM 174 CE MET B 423 -32.205 6.305 145.427 1.00105.72 A C -ATOM 175 N ALA B 424 -36.635 3.515 143.317 1.00111.30 A N -ATOM 176 CA ALA B 424 -36.447 2.737 142.100 1.00106.30 A C -ATOM 177 C ALA B 424 -35.264 3.237 141.283 1.00100.84 A C -ATOM 178 O ALA B 424 -34.672 2.466 140.520 1.00 98.30 A O -ATOM 179 CB ALA B 424 -37.724 2.761 141.256 1.00 99.41 A C -ATOM 180 N ASN B 425 -34.907 4.510 141.427 1.00104.36 A N -ATOM 181 CA ASN B 425 -33.785 5.061 140.684 1.00107.59 A C -ATOM 182 C ASN B 425 -32.463 4.542 141.240 1.00114.51 A C -ATOM 183 O ASN B 425 -32.313 4.310 142.443 1.00113.20 A O -ATOM 184 CB ASN B 425 -33.809 6.587 140.731 1.00100.26 A C -ATOM 185 CG ASN B 425 -33.753 7.125 142.145 1.00105.91 A C -ATOM 186 ND2 ASN B 425 -33.022 8.216 142.333 1.00113.62 A N -ATOM 187 OD1 ASN B 425 -34.358 6.566 143.060 1.00109.49 A O -ATOM 188 N LYS B 426 -31.496 4.360 140.341 1.00119.41 A N -ATOM 189 CA LYS B 426 -30.188 3.845 140.733 1.00123.93 A C -ATOM 190 C LYS B 426 -29.317 4.947 141.325 1.00123.97 A C -ATOM 191 O LYS B 426 -28.863 4.850 142.470 1.00117.78 A O -ATOM 192 CB LYS B 426 -29.499 3.205 139.525 1.00120.10 A C -ATOM 193 CG LYS B 426 -30.346 2.171 138.803 1.00123.95 A C -ATOM 194 CD LYS B 426 -29.810 1.897 137.407 1.00145.52 A C -ATOM 195 CE LYS B 426 -28.365 1.425 137.449 1.00147.55 A C -ATOM 196 NZ LYS B 426 -27.821 1.194 136.082 1.00157.13 A N -ATOM 197 N ARG B 427 -29.078 6.002 140.556 1.00119.60 A N -ATOM 198 CA ARG B 427 -28.231 7.108 140.962 1.00120.79 A C -ATOM 199 C ARG B 427 -29.101 8.274 141.439 1.00112.81 A C -ATOM 200 O ARG B 427 -30.285 8.098 141.750 1.00115.71 A O -ATOM 201 CB ARG B 427 -27.319 7.493 139.792 1.00130.72 A C -ATOM 202 CG ARG B 427 -28.072 7.755 138.497 1.00131.02 A C -ATOM 203 CD ARG B 427 -27.133 7.854 137.306 1.00141.02 A C -ATOM 204 NE ARG B 427 -27.867 7.959 136.048 1.00145.30 A N -ATOM 205 CZ ARG B 427 -27.296 7.985 134.848 1.00140.05 A C -ATOM 206 NH1 ARG B 427 -25.976 7.914 134.737 1.00147.15 A N -ATOM 207 NH2 ARG B 427 -28.044 8.084 133.758 1.00124.26 A N -ATOM 208 N CYS B 428 -28.520 9.470 141.500 1.00111.25 A N -ATOM 209 CA CYS B 428 -29.264 10.671 141.868 1.00106.90 A C -ATOM 210 C CYS B 428 -28.556 11.865 141.245 1.00108.94 A C -ATOM 211 O CYS B 428 -27.448 12.216 141.661 1.00119.14 A O -ATOM 212 CB CYS B 428 -29.366 10.822 143.382 1.00100.15 A C -ATOM 213 SG CYS B 428 -30.252 12.307 143.901 1.00 96.89 A S -ATOM 214 N GLN B 429 -29.194 12.483 140.254 1.00107.85 A N -ATOM 215 CA GLN B 429 -28.603 13.614 139.545 1.00115.13 A C -ATOM 216 C GLN B 429 -28.502 14.811 140.482 1.00112.74 A C -ATOM 217 O GLN B 429 -29.514 15.432 140.824 1.00118.09 A O -ATOM 218 CB GLN B 429 -29.435 13.958 138.313 1.00121.37 A C -ATOM 219 CG GLN B 429 -29.052 15.274 137.655 1.00118.70 A C -ATOM 220 CD GLN B 429 -30.250 16.012 137.090 1.00129.27 A C -ATOM 221 NE2 GLN B 429 -30.216 17.338 137.164 1.00132.14 A N -ATOM 222 OE1 GLN B 429 -31.197 15.399 136.598 1.00130.35 A O -ATOM 223 N LEU B 430 -27.285 15.133 140.904 1.00115.71 A N -ATOM 224 CA LEU B 430 -27.075 16.337 141.691 1.00113.66 A C -ATOM 225 C LEU B 430 -27.148 17.562 140.782 1.00119.15 A C -ATOM 226 O LEU B 430 -26.720 17.503 139.625 1.00121.85 A O -ATOM 227 CB LEU B 430 -25.720 16.296 142.401 1.00117.47 A C -ATOM 228 CG LEU B 430 -25.373 15.085 143.273 1.00116.10 A C -ATOM 229 CD1 LEU B 430 -24.703 13.984 142.459 1.00113.69 A C -ATOM 230 CD2 LEU B 430 -24.488 15.506 144.437 1.00111.18 A C -ATOM 231 N PRO B 431 -27.688 18.682 141.268 1.00111.94 A N -ATOM 232 CA PRO B 431 -27.728 19.896 140.441 1.00113.27 A C -ATOM 233 C PRO B 431 -26.342 20.468 140.186 1.00115.83 A C -ATOM 234 O PRO B 431 -25.335 19.892 140.608 1.00121.38 A O -ATOM 235 CB PRO B 431 -28.596 20.855 141.265 1.00100.92 A C -ATOM 236 CG PRO B 431 -28.475 20.366 142.664 1.00103.76 A C -ATOM 237 CD PRO B 431 -28.344 18.875 142.572 1.00 97.92 A C -ATOM 238 N ASP B 432 -26.281 21.609 139.496 1.00117.69 A N -ATOM 239 CA ASP B 432 -24.989 22.161 139.101 1.00129.73 A C -ATOM 240 C ASP B 432 -24.222 22.712 140.297 1.00123.53 A C -ATOM 241 O ASP B 432 -23.005 22.522 140.401 1.00118.29 A O -ATOM 242 CB ASP B 432 -25.185 23.244 138.041 1.00132.94 A C -ATOM 243 CG ASP B 432 -25.585 22.674 136.694 1.00121.36 A C -ATOM 244 OD1 ASP B 432 -25.085 21.586 136.336 1.00116.04 A O -ATOM 245 OD2 ASP B 432 -26.399 23.311 135.993 1.00127.11 A O -ATOM 246 N GLY B 433 -24.910 23.392 141.210 1.00122.72 A N -ATOM 247 CA GLY B 433 -24.248 23.986 142.355 1.00127.22 A C -ATOM 248 C GLY B 433 -24.107 23.048 143.536 1.00125.21 A C -ATOM 249 O GLY B 433 -24.277 23.460 144.687 1.00119.24 A O -ATOM 250 N SER B 434 -23.788 21.785 143.267 1.00130.29 A N -ATOM 251 CA SER B 434 -23.667 20.765 144.303 1.00123.78 A C -ATOM 252 C SER B 434 -22.192 20.558 144.626 1.00123.94 A C -ATOM 253 O SER B 434 -21.424 20.082 143.784 1.00120.17 A O -ATOM 254 CB SER B 434 -24.319 19.458 143.859 1.00120.56 A C -ATOM 255 OG SER B 434 -23.526 18.794 142.890 1.00136.23 A O -ATOM 256 N PHE B 435 -21.799 20.918 145.846 1.00128.77 A N -ATOM 257 CA PHE B 435 -20.451 20.688 146.341 1.00133.47 A C -ATOM 258 C PHE B 435 -20.510 19.806 147.581 1.00131.52 A C -ATOM 259 O PHE B 435 -21.470 19.859 148.355 1.00132.92 A O -ATOM 260 CB PHE B 435 -19.730 22.008 146.660 1.00135.71 A C -ATOM 261 CG PHE B 435 -20.513 22.935 147.549 1.00129.25 A C -ATOM 262 CD1 PHE B 435 -21.382 23.868 147.007 1.00127.70 A C -ATOM 263 CD2 PHE B 435 -20.365 22.886 148.925 1.00130.04 A C -ATOM 264 CE1 PHE B 435 -22.097 24.726 147.822 1.00129.01 A C -ATOM 265 CE2 PHE B 435 -21.077 23.742 149.744 1.00130.64 A C -ATOM 266 CZ PHE B 435 -21.943 24.664 149.192 1.00126.19 A C -ATOM 267 N ARG B 436 -19.473 18.992 147.762 1.00128.87 A N -ATOM 268 CA ARG B 436 -19.428 17.996 148.831 1.00134.19 A C -ATOM 269 C ARG B 436 -18.290 18.343 149.787 1.00147.72 A C -ATOM 270 O ARG B 436 -17.120 18.076 149.495 1.00150.62 A O -ATOM 271 CB ARG B 436 -19.266 16.592 148.255 1.00127.12 A C -ATOM 272 CG ARG B 436 -20.235 16.278 147.125 1.00123.67 A C -ATOM 273 CD ARG B 436 -20.151 14.822 146.699 1.00134.83 A C -ATOM 274 NE ARG B 436 -20.684 13.920 147.716 1.00142.83 A N -ATOM 275 CZ ARG B 436 -20.808 12.607 147.557 1.00138.23 A C -ATOM 276 NH1 ARG B 436 -21.304 11.862 148.536 1.00134.37 A N -ATOM 277 NH2 ARG B 436 -20.435 12.036 146.420 1.00132.30 A N -ATOM 278 N ARG B 437 -18.637 18.935 150.925 1.00148.43 A N -ATOM 279 CA ARG B 437 -17.686 19.244 151.982 1.00150.38 A C -ATOM 280 C ARG B 437 -17.773 18.183 153.073 1.00148.89 A C -ATOM 281 O ARG B 437 -18.827 17.585 153.296 1.00150.70 A O -ATOM 282 CB ARG B 437 -17.957 20.632 152.567 1.00151.76 A C -ATOM 283 CG ARG B 437 -18.296 21.678 151.513 1.00150.47 A C -ATOM 284 CD ARG B 437 -18.391 23.082 152.095 1.00151.46 A C -ATOM 285 NE ARG B 437 -19.438 23.205 153.104 1.00151.47 A N -ATOM 286 CZ ARG B 437 -19.216 23.219 154.414 1.00160.45 A C -ATOM 287 NH1 ARG B 437 -20.230 23.336 155.260 1.00165.39 A N -ATOM 288 NH2 ARG B 437 -17.978 23.120 154.879 1.00158.71 A N -ATOM 289 N GLN B 438 -16.652 17.942 153.749 1.00149.88 A N -ATOM 290 CA GLN B 438 -16.563 16.850 154.706 1.00148.10 A C -ATOM 291 C GLN B 438 -15.964 17.331 156.020 1.00147.56 A C -ATOM 292 O GLN B 438 -15.243 18.331 156.076 1.00151.61 A O -ATOM 293 CB GLN B 438 -15.722 15.684 154.159 1.00144.66 A C -ATOM 294 CG GLN B 438 -16.188 15.135 152.818 1.00141.77 A C -ATOM 295 CD GLN B 438 -15.656 15.931 151.643 1.00156.13 A C -ATOM 296 NE2 GLN B 438 -16.252 15.730 150.473 1.00155.97 A N -ATOM 297 OE1 GLN B 438 -14.720 16.719 151.784 1.00159.49 A O -ATOM 298 N ARG B 439 -16.284 16.595 157.084 1.00143.86 A N -ATOM 299 CA ARG B 439 -15.647 16.771 158.383 1.00147.81 A C -ATOM 300 C ARG B 439 -14.961 15.470 158.779 1.00153.87 A C -ATOM 301 O ARG B 439 -14.473 14.733 157.916 1.00155.19 A O -ATOM 302 CB ARG B 439 -16.667 17.181 159.447 1.00145.94 A C -ATOM 303 CG ARG B 439 -17.620 18.287 159.023 1.00148.39 A C -ATOM 304 CD ARG B 439 -16.898 19.605 158.814 1.00141.69 A C -ATOM 305 NE ARG B 439 -17.819 20.661 158.406 1.00139.92 A N -ATOM 306 CZ ARG B 439 -17.467 21.929 158.224 1.00147.03 A C -ATOM 307 NH1 ARG B 439 -18.372 22.825 157.854 1.00145.07 A N -ATOM 308 NH2 ARG B 439 -16.210 22.303 158.414 1.00156.52 A N -ATOM 309 N LYS B 440 -14.924 15.173 160.077 1.00158.48 A N -ATOM 310 CA LYS B 440 -14.395 13.909 160.570 1.00164.71 A C -ATOM 311 C LYS B 440 -15.487 13.004 161.128 1.00161.09 A C -ATOM 312 O LYS B 440 -15.178 11.947 161.690 1.00157.28 A O -ATOM 313 CB LYS B 440 -13.314 14.158 161.627 1.00164.91 A C -ATOM 314 CG LYS B 440 -13.713 15.118 162.740 1.00162.00 A C -ATOM 315 CD LYS B 440 -14.277 14.380 163.945 1.00158.68 A C -ATOM 316 CE LYS B 440 -14.582 15.337 165.085 1.00160.40 A C -ATOM 317 NZ LYS B 440 -15.127 14.627 166.275 1.00168.97 A N -ATOM 318 N GLY B 441 -16.752 13.391 160.984 1.00157.32 A N -ATOM 319 CA GLY B 441 -17.858 12.584 161.459 1.00157.42 A C -ATOM 320 C GLY B 441 -19.058 12.628 160.537 1.00154.70 A C -ATOM 321 O GLY B 441 -19.863 11.693 160.508 1.00149.41 A O -ATOM 322 N TYR B 442 -19.188 13.713 159.775 1.00152.01 A N -ATOM 323 CA TYR B 442 -20.297 13.878 158.846 1.00138.04 A C -ATOM 324 C TYR B 442 -19.821 14.697 157.654 1.00146.43 A C -ATOM 325 O TYR B 442 -19.109 15.690 157.823 1.00151.31 A O -ATOM 326 CB TYR B 442 -21.496 14.558 159.522 1.00141.47 A C -ATOM 327 CG TYR B 442 -21.263 16.008 159.893 1.00144.55 A C -ATOM 328 CD1 TYR B 442 -20.524 16.349 161.020 1.00150.43 A C -ATOM 329 CD2 TYR B 442 -21.790 17.035 159.120 1.00144.89 A C -ATOM 330 CE1 TYR B 442 -20.309 17.673 161.361 1.00153.64 A C -ATOM 331 CE2 TYR B 442 -21.582 18.361 159.454 1.00143.72 A C -ATOM 332 CZ TYR B 442 -20.842 18.674 160.575 1.00145.87 A C -ATOM 333 OH TYR B 442 -20.636 19.993 160.910 1.00138.99 A O -ATOM 334 N GLU B 443 -20.213 14.276 156.453 1.00148.30 A N -ATOM 335 CA GLU B 443 -19.845 14.958 155.219 1.00141.11 A C -ATOM 336 C GLU B 443 -21.045 15.709 154.659 1.00124.73 A C -ATOM 337 O GLU B 443 -22.157 15.177 154.620 1.00120.26 A O -ATOM 338 CB GLU B 443 -19.315 13.968 154.175 1.00141.57 A C -ATOM 339 CG GLU B 443 -20.298 12.876 153.775 1.00135.54 A C -ATOM 340 CD GLU B 443 -20.227 12.549 152.296 1.00144.08 A C -ATOM 341 OE1 GLU B 443 -20.033 13.483 151.490 1.00130.42 A O -ATOM 342 OE2 GLU B 443 -20.362 11.360 151.938 1.00149.38 A O -ATOM 343 N GLU B 444 -20.818 16.943 154.216 1.00137.21 A N -ATOM 344 CA GLU B 444 -21.899 17.796 153.739 1.00139.23 A C -ATOM 345 C GLU B 444 -22.047 17.694 152.226 1.00134.09 A C -ATOM 346 O GLU B 444 -21.059 17.570 151.499 1.00133.09 A O -ATOM 347 CB GLU B 444 -21.659 19.255 154.140 1.00145.69 A C -ATOM 348 CG GLU B 444 -21.320 19.460 155.615 1.00144.08 A C -ATOM 349 CD GLU B 444 -21.957 20.714 156.196 1.00144.31 A C -ATOM 350 OE1 GLU B 444 -22.519 21.520 155.423 1.00139.10 A O -ATOM 351 OE2 GLU B 444 -21.905 20.888 157.432 1.00148.74 A O -ATOM 352 N VAL B 445 -23.294 17.738 151.762 1.00128.58 A N -ATOM 353 CA VAL B 445 -23.631 17.745 150.340 1.00123.21 A C -ATOM 354 C VAL B 445 -24.689 18.821 150.149 1.00117.81 A C -ATOM 355 O VAL B 445 -25.840 18.643 150.558 1.00112.33 A O -ATOM 356 CB VAL B 445 -24.146 16.383 149.851 1.00115.95 A C -ATOM 357 CG1 VAL B 445 -24.587 16.473 148.398 1.00113.55 A C -ATOM 358 CG2 VAL B 445 -23.082 15.307 150.027 1.00116.04 A C -ATOM 359 N HIS B 446 -24.311 19.933 149.535 1.00117.84 A N -ATOM 360 CA HIS B 446 -25.216 21.063 149.394 1.00119.12 A C -ATOM 361 C HIS B 446 -25.803 21.114 147.989 1.00121.12 A C -ATOM 362 O HIS B 446 -25.210 20.618 147.029 1.00125.68 A O -ATOM 363 CB HIS B 446 -24.498 22.380 149.694 1.00123.83 A C -ATOM 364 CG HIS B 446 -23.882 22.444 151.057 1.00132.13 A C -ATOM 365 CD2 HIS B 446 -23.022 21.611 151.690 1.00135.47 A C -ATOM 366 ND1 HIS B 446 -24.130 23.477 151.936 1.00134.27 A N -ATOM 367 CE1 HIS B 446 -23.452 23.276 153.051 1.00140.48 A C -ATOM 368 NE2 HIS B 446 -22.773 22.149 152.929 1.00139.06 A N -ATOM 369 N VAL B 447 -26.991 21.702 147.885 1.00118.17 A N -ATOM 370 CA VAL B 447 -27.542 22.119 146.598 1.00110.12 A C -ATOM 371 C VAL B 447 -27.954 23.579 146.754 1.00114.48 A C -ATOM 372 O VAL B 447 -28.377 23.989 147.846 1.00123.05 A O -ATOM 373 CB VAL B 447 -28.711 21.224 146.145 1.00100.10 A C -ATOM 374 CG1 VAL B 447 -28.397 19.749 146.382 1.00 99.24 A C -ATOM 375 CG2 VAL B 447 -30.014 21.620 146.816 1.00110.22 A C -ATOM 376 N PRO B 448 -27.823 24.403 145.722 1.00108.85 A N -ATOM 377 CA PRO B 448 -28.083 25.835 145.878 1.00107.90 A C -ATOM 378 C PRO B 448 -29.568 26.151 145.759 1.00105.58 A C -ATOM 379 O PRO B 448 -30.391 25.312 145.392 1.00105.93 A O -ATOM 380 CB PRO B 448 -27.292 26.454 144.725 1.00111.75 A C -ATOM 381 CG PRO B 448 -27.366 25.416 143.655 1.00119.48 A C -ATOM 382 CD PRO B 448 -27.376 24.072 144.357 1.00115.88 A C -ATOM 383 N ALA B 449 -29.898 27.397 146.087 1.00108.44 A N -ATOM 384 CA ALA B 449 -31.250 27.903 145.901 1.00113.20 A C -ATOM 385 C ALA B 449 -31.431 28.302 144.443 1.00114.84 A C -ATOM 386 O ALA B 449 -30.763 29.224 143.959 1.00118.27 A O -ATOM 387 CB ALA B 449 -31.515 29.086 146.827 1.00116.62 A C -ATOM 388 N LEU B 450 -32.321 27.604 143.743 1.00113.30 A N -ATOM 389 CA LEU B 450 -32.523 27.858 142.323 1.00107.91 A C -ATOM 390 C LEU B 450 -33.045 29.272 142.104 1.00114.04 A C -ATOM 391 O LEU B 450 -33.969 29.720 142.789 1.00118.62 A O -ATOM 392 CB LEU B 450 -33.493 26.831 141.740 1.00103.94 A C -ATOM 393 CG LEU B 450 -33.208 25.370 142.102 1.00107.22 A C -ATOM 394 CD1 LEU B 450 -34.201 24.443 141.420 1.00 99.13 A C -ATOM 395 CD2 LEU B 450 -31.778 24.987 141.743 1.00100.65 A C -ATOM 396 N LYS B 451 -32.442 29.974 141.148 1.00118.09 A N -ATOM 397 CA LYS B 451 -32.807 31.357 140.891 1.00120.65 A C -ATOM 398 C LYS B 451 -34.253 31.447 140.406 1.00125.58 A C -ATOM 399 O LYS B 451 -34.764 30.519 139.771 1.00132.27 A O -ATOM 400 CB LYS B 451 -31.872 31.972 139.850 1.00122.59 A C -ATOM 401 CG LYS B 451 -30.433 31.495 139.938 1.00120.15 A C -ATOM 402 CD LYS B 451 -29.588 32.109 138.833 1.00128.40 A C -ATOM 403 CE LYS B 451 -28.263 31.383 138.678 1.00122.50 A C -ATOM 404 NZ LYS B 451 -27.490 31.361 139.950 1.00128.11 A N -ATOM 405 N PRO B 452 -34.940 32.550 140.698 1.00121.49 A N -ATOM 406 CA PRO B 452 -36.308 32.715 140.192 1.00131.77 A C -ATOM 407 C PRO B 452 -36.314 32.950 138.689 1.00140.23 A C -ATOM 408 O PRO B 452 -35.527 33.739 138.160 1.00147.17 A O -ATOM 409 CB PRO B 452 -36.823 33.940 140.955 1.00133.05 A C -ATOM 410 CG PRO B 452 -35.590 34.707 141.300 1.00123.62 A C -ATOM 411 CD PRO B 452 -34.524 33.678 141.550 1.00114.96 A C -ATOM 412 N LYS B 453 -37.213 32.249 138.003 1.00136.02 A N -ATOM 413 CA LYS B 453 -37.318 32.356 136.551 1.00137.64 A C -ATOM 414 C LYS B 453 -38.240 33.510 136.178 1.00134.72 A C -ATOM 415 O LYS B 453 -39.356 33.597 136.705 1.00133.13 A O -ATOM 416 CB LYS B 453 -37.848 31.061 135.951 1.00136.44 A C -ATOM 417 CG LYS B 453 -37.999 31.086 134.438 1.00133.88 A C -ATOM 418 CD LYS B 453 -36.647 31.055 133.743 1.00135.95 A C -ATOM 419 CE LYS B 453 -36.797 31.206 132.237 1.00128.12 A C -ATOM 420 NZ LYS B 453 -37.415 32.510 131.868 1.00125.72 A N -ATOM 421 N PRO B 454 -37.817 34.410 135.292 1.00139.46 A N -ATOM 422 CA PRO B 454 -38.708 35.491 134.861 1.00140.14 A C -ATOM 423 C PRO B 454 -39.895 34.952 134.078 1.00142.18 A C -ATOM 424 O PRO B 454 -39.825 33.897 133.442 1.00142.69 A O -ATOM 425 CB PRO B 454 -37.808 36.365 133.979 1.00136.82 A C -ATOM 426 CG PRO B 454 -36.717 35.448 133.528 1.00133.15 A C -ATOM 427 CD PRO B 454 -36.484 34.510 134.674 1.00135.22 A C -ATOM 428 N PHE B 455 -40.997 35.695 134.136 1.00147.09 A N -ATOM 429 CA PHE B 455 -42.224 35.274 133.474 1.00149.63 A C -ATOM 430 C PHE B 455 -42.044 35.286 131.961 1.00152.60 A C -ATOM 431 O PHE B 455 -41.569 36.270 131.388 1.00154.83 A O -ATOM 432 CB PHE B 455 -43.382 36.185 133.875 1.00149.73 A C -ATOM 433 CG PHE B 455 -43.845 35.990 135.290 1.00146.29 A C -ATOM 434 CD1 PHE B 455 -43.527 34.835 135.985 1.00145.45 A C -ATOM 435 CD2 PHE B 455 -44.599 36.962 135.926 1.00141.12 A C -ATOM 436 CE1 PHE B 455 -43.951 34.653 137.287 1.00146.23 A C -ATOM 437 CE2 PHE B 455 -45.025 36.786 137.227 1.00141.72 A C -ATOM 438 CZ PHE B 455 -44.702 35.630 137.908 1.00150.03 A C -ATOM 439 N GLY B 456 -42.425 34.188 131.316 1.00156.23 A N -ATOM 440 CA GLY B 456 -42.343 34.105 129.875 1.00161.13 A C -ATOM 441 C GLY B 456 -43.388 34.964 129.190 1.00168.54 A C -ATOM 442 O GLY B 456 -44.253 35.580 129.814 1.00163.43 A O -ATOM 443 N SER B 457 -43.300 35.000 127.859 1.00175.51 A N -ATOM 444 CA SER B 457 -44.234 35.798 127.075 1.00178.58 A C -ATOM 445 C SER B 457 -45.624 35.179 127.020 1.00177.04 A C -ATOM 446 O SER B 457 -46.591 35.889 126.723 1.00176.43 A O -ATOM 447 CB SER B 457 -43.696 35.994 125.657 1.00178.70 A C -ATOM 448 OG SER B 457 -42.452 36.672 125.673 1.00171.35 A O -ATOM 449 N GLU B 458 -45.749 33.882 127.300 1.00178.97 A N -ATOM 450 CA GLU B 458 -47.037 33.207 127.216 1.00180.30 A C -ATOM 451 C GLU B 458 -47.781 33.160 128.543 1.00180.36 A C -ATOM 452 O GLU B 458 -49.009 33.011 128.541 1.00185.01 A O -ATOM 453 CB GLU B 458 -46.857 31.778 126.685 1.00180.37 A C -ATOM 454 CG GLU B 458 -46.295 30.781 127.692 1.00180.34 A C -ATOM 455 CD GLU B 458 -44.854 31.067 128.069 1.00182.58 A C -ATOM 456 OE1 GLU B 458 -44.522 30.973 129.269 1.00180.11 A O -ATOM 457 OE2 GLU B 458 -44.054 31.386 127.164 1.00183.72 A O -ATOM 458 N GLU B 459 -47.082 33.283 129.669 1.00174.29 A N -ATOM 459 CA GLU B 459 -47.706 33.244 130.983 1.00170.29 A C -ATOM 460 C GLU B 459 -47.432 34.545 131.725 1.00165.10 A C -ATOM 461 O GLU B 459 -46.311 35.063 131.706 1.00165.14 A O -ATOM 462 CB GLU B 459 -47.210 32.041 131.803 1.00170.15 A C -ATOM 463 CG GLU B 459 -45.731 32.065 132.166 1.00168.73 A C -ATOM 464 CD GLU B 459 -45.481 32.567 133.577 1.00159.39 A C -ATOM 465 OE1 GLU B 459 -46.431 33.075 134.209 1.00151.81 A O -ATOM 466 OE2 GLU B 459 -44.333 32.451 134.055 1.00154.35 A O -ATOM 467 N GLN B 460 -48.472 35.076 132.365 1.00163.16 A N -ATOM 468 CA GLN B 460 -48.375 36.295 133.153 1.00163.03 A C -ATOM 469 C GLN B 460 -49.285 36.163 134.366 1.00161.05 A C -ATOM 470 O GLN B 460 -50.207 35.344 134.386 1.00157.31 A O -ATOM 471 CB GLN B 460 -48.753 37.537 132.330 1.00163.38 A C -ATOM 472 CG GLN B 460 -47.754 37.895 131.239 1.00168.56 A C -ATOM 473 CD GLN B 460 -48.260 38.985 130.314 1.00173.48 A C -ATOM 474 NE2 GLN B 460 -47.369 39.520 129.487 1.00169.52 A N -ATOM 475 OE1 GLN B 460 -49.438 39.340 130.340 1.00173.50 A O -ATOM 476 N LEU B 461 -49.012 36.975 135.384 1.00162.36 A N -ATOM 477 CA LEU B 461 -49.829 36.945 136.590 1.00155.79 A C -ATOM 478 C LEU B 461 -51.241 37.430 136.290 1.00157.07 A C -ATOM 479 O LEU B 461 -51.442 38.420 135.581 1.00156.34 A O -ATOM 480 CB LEU B 461 -49.201 37.800 137.690 1.00146.46 A C -ATOM 481 CG LEU B 461 -48.230 37.072 138.623 1.00143.28 A C -ATOM 482 CD1 LEU B 461 -47.983 37.881 139.886 1.00147.33 A C -ATOM 483 CD2 LEU B 461 -48.743 35.681 138.965 1.00138.93 A C -ATOM 484 N LEU B 462 -52.221 36.721 136.835 1.00157.59 A N -ATOM 485 CA LEU B 462 -53.633 37.001 136.576 1.00159.00 A C -ATOM 486 C LEU B 462 -54.360 37.247 137.890 1.00160.74 A C -ATOM 487 O LEU B 462 -54.568 36.295 138.666 1.00154.80 A O -ATOM 488 CB LEU B 462 -54.271 35.839 135.816 1.00157.35 A C -ATOM 489 CG LEU B 462 -54.528 36.038 134.320 1.00164.50 A C -ATOM 490 CD1 LEU B 462 -53.232 36.315 133.576 1.00161.35 A C -ATOM 491 CD2 LEU B 462 -55.237 34.827 133.732 1.00154.36 A C -ATOM 492 N PRO B 463 -54.761 38.489 138.191 1.00168.54 A N -ATOM 493 CA PRO B 463 -55.456 38.759 139.459 1.00164.83 A C -ATOM 494 C PRO B 463 -56.829 38.107 139.547 1.00164.60 A C -ATOM 495 O PRO B 463 -57.231 37.353 138.655 1.00163.00 A O -ATOM 496 CB PRO B 463 -55.567 40.290 139.477 1.00164.20 A C -ATOM 497 CG PRO B 463 -54.492 40.764 138.550 1.00158.58 A C -ATOM 498 CD PRO B 463 -54.422 39.727 137.472 1.00165.05 A C -ATOM 499 N VAL B 464 -57.562 38.400 140.621 1.00168.15 A N -ATOM 500 CA VAL B 464 -58.842 37.757 140.888 1.00169.51 A C -ATOM 501 C VAL B 464 -60.020 38.607 140.422 1.00170.87 A C -ATOM 502 O VAL B 464 -61.166 38.320 140.782 1.00170.30 A O -ATOM 503 CB VAL B 464 -58.981 37.408 142.379 1.00166.45 A C -ATOM 504 CG1 VAL B 464 -57.794 36.579 142.842 1.00163.45 A C -ATOM 505 CG2 VAL B 464 -59.111 38.678 143.212 1.00163.07 A C -ATOM 506 N GLU B 465 -59.770 39.637 139.613 1.00172.48 A N -ATOM 507 CA GLU B 465 -60.841 40.561 139.257 1.00171.10 A C -ATOM 508 C GLU B 465 -61.642 40.068 138.058 1.00165.38 A C -ATOM 509 O GLU B 465 -62.863 40.253 138.007 1.00167.86 A O -ATOM 510 CB GLU B 465 -60.264 41.951 138.977 1.00177.90 A C -ATOM 511 CG GLU B 465 -60.295 42.891 140.170 1.00179.69 A C -ATOM 512 CD GLU B 465 -59.806 44.284 139.821 1.00178.23 A C -ATOM 513 OE1 GLU B 465 -58.889 44.401 138.980 1.00172.97 A O -ATOM 514 OE2 GLU B 465 -60.342 45.263 140.382 1.00177.94 A O -ATOM 515 N LYS B 466 -60.981 39.447 137.083 1.00162.24 A N -ATOM 516 CA LYS B 466 -61.644 39.066 135.842 1.00170.60 A C -ATOM 517 C LYS B 466 -62.206 37.650 135.865 1.00172.17 A C -ATOM 518 O LYS B 466 -62.949 37.285 134.947 1.00172.62 A O -ATOM 519 CB LYS B 466 -60.682 39.213 134.655 1.00170.15 A C -ATOM 520 CG LYS B 466 -59.770 38.019 134.424 1.00171.53 A C -ATOM 521 CD LYS B 466 -58.759 37.862 135.543 1.00170.50 A C -ATOM 522 CE LYS B 466 -58.051 36.528 135.457 1.00161.94 A C -ATOM 523 NZ LYS B 466 -57.274 36.266 136.694 1.00158.09 A N -ATOM 524 N LEU B 467 -61.874 36.845 136.873 1.00165.41 A N -ATOM 525 CA LEU B 467 -62.498 35.538 136.995 1.00163.01 A C -ATOM 526 C LEU B 467 -63.989 35.715 137.288 1.00167.67 A C -ATOM 527 O LEU B 467 -64.397 36.736 137.849 1.00168.51 A O -ATOM 528 CB LEU B 467 -61.815 34.712 138.087 1.00157.99 A C -ATOM 529 CG LEU B 467 -61.982 35.031 139.574 1.00163.56 A C -ATOM 530 CD1 LEU B 467 -63.135 34.243 140.178 1.00163.98 A C -ATOM 531 CD2 LEU B 467 -60.691 34.723 140.313 1.00151.82 A C -ATOM 532 N PRO B 468 -64.823 34.743 136.905 1.00167.83 A N -ATOM 533 CA PRO B 468 -66.277 34.964 136.934 1.00167.67 A C -ATOM 534 C PRO B 468 -66.780 35.388 138.306 1.00165.25 A C -ATOM 535 O PRO B 468 -66.285 34.937 139.341 1.00161.44 A O -ATOM 536 CB PRO B 468 -66.851 33.604 136.518 1.00164.33 A C -ATOM 537 CG PRO B 468 -65.739 32.625 136.732 1.00163.78 A C -ATOM 538 CD PRO B 468 -64.490 33.388 136.436 1.00163.03 A C -ATOM 539 N LYS B 469 -67.786 36.269 138.296 1.00169.12 A N -ATOM 540 CA LYS B 469 -68.235 36.923 139.521 1.00169.45 A C -ATOM 541 C LYS B 469 -68.880 35.944 140.494 1.00171.26 A C -ATOM 542 O LYS B 469 -68.856 36.179 141.708 1.00176.75 A O -ATOM 543 CB LYS B 469 -69.207 38.053 139.176 1.00167.55 A C -ATOM 544 CG LYS B 469 -69.658 38.890 140.364 1.00166.01 A C -ATOM 545 CD LYS B 469 -68.475 39.515 141.084 1.00162.25 A C -ATOM 546 CE LYS B 469 -68.930 40.352 142.270 1.00154.27 A C -ATOM 547 NZ LYS B 469 -69.704 39.545 143.254 1.00154.16 A N -ATOM 548 N TYR B 470 -69.452 34.845 139.995 1.00168.13 A N -ATOM 549 CA TYR B 470 -70.121 33.904 140.887 1.00171.64 A C -ATOM 550 C TYR B 470 -69.149 33.196 141.822 1.00167.24 A C -ATOM 551 O TYR B 470 -69.582 32.638 142.836 1.00160.78 A O -ATOM 552 CB TYR B 470 -70.922 32.874 140.079 1.00168.01 A C -ATOM 553 CG TYR B 470 -70.097 31.913 139.243 1.00161.81 A C -ATOM 554 CD1 TYR B 470 -69.499 30.794 139.814 1.00157.46 A C -ATOM 555 CD2 TYR B 470 -69.944 32.107 137.876 1.00159.97 A C -ATOM 556 CE1 TYR B 470 -68.753 29.914 139.054 1.00153.76 A C -ATOM 557 CE2 TYR B 470 -69.204 31.226 137.107 1.00160.34 A C -ATOM 558 CZ TYR B 470 -68.610 30.134 137.702 1.00155.68 A C -ATOM 559 OH TYR B 470 -67.870 29.256 136.942 1.00145.68 A O -ATOM 560 N ALA B 471 -67.852 33.209 141.512 1.00166.26 A N -ATOM 561 CA ALA B 471 -66.856 32.502 142.309 1.00162.32 A C -ATOM 562 C ALA B 471 -65.752 33.414 142.830 1.00164.43 A C -ATOM 563 O ALA B 471 -64.736 32.914 143.328 1.00160.12 A O -ATOM 564 CB ALA B 471 -66.245 31.356 141.497 1.00155.41 A C -ATOM 565 N GLN B 472 -65.915 34.736 142.731 1.00162.14 A N -ATOM 566 CA GLN B 472 -64.901 35.641 143.260 1.00162.46 A C -ATOM 567 C GLN B 472 -64.881 35.660 144.783 1.00160.36 A C -ATOM 568 O GLN B 472 -63.856 36.021 145.371 1.00158.08 A O -ATOM 569 CB GLN B 472 -65.113 37.058 142.725 1.00166.19 A C -ATOM 570 CG GLN B 472 -64.963 37.180 141.219 1.00166.19 A C -ATOM 571 CD GLN B 472 -64.546 38.570 140.782 1.00166.15 A C -ATOM 572 NE2 GLN B 472 -64.868 38.922 139.543 1.00161.98 A N -ATOM 573 OE1 GLN B 472 -63.939 39.318 141.548 1.00168.59 A O -ATOM 574 N ALA B 473 -65.982 35.286 145.429 1.00156.53 A N -ATOM 575 CA ALA B 473 -66.001 35.192 146.879 1.00156.33 A C -ATOM 576 C ALA B 473 -65.070 34.077 147.348 1.00154.35 A C -ATOM 577 O ALA B 473 -64.730 33.155 146.602 1.00152.47 A O -ATOM 578 CB ALA B 473 -67.421 34.945 147.386 1.00154.17 A C -ATOM 579 N GLY B 474 -64.651 34.175 148.606 1.00154.45 A N -ATOM 580 CA GLY B 474 -63.694 33.231 149.148 1.00154.45 A C -ATOM 581 C GLY B 474 -62.266 33.626 148.837 1.00156.05 A C -ATOM 582 O GLY B 474 -61.343 33.306 149.593 1.00149.55 A O -ATOM 583 N PHE B 475 -62.074 34.321 147.719 1.00155.35 A N -ATOM 584 CA PHE B 475 -60.779 34.870 147.346 1.00158.06 A C -ATOM 585 C PHE B 475 -60.564 36.277 147.886 1.00161.55 A C -ATOM 586 O PHE B 475 -59.619 36.952 147.466 1.00162.44 A O -ATOM 587 CB PHE B 475 -60.620 34.864 145.823 1.00158.76 A C -ATOM 588 CG PHE B 475 -60.096 33.567 145.274 1.00154.39 A C -ATOM 589 CD1 PHE B 475 -59.625 32.579 146.123 1.00150.55 A C -ATOM 590 CD2 PHE B 475 -60.070 33.337 143.908 1.00147.36 A C -ATOM 591 CE1 PHE B 475 -59.141 31.385 145.622 1.00138.46 A C -ATOM 592 CE2 PHE B 475 -59.587 32.145 143.401 1.00141.93 A C -ATOM 593 CZ PHE B 475 -59.122 31.168 144.259 1.00131.12 A C -ATOM 594 N GLU B 476 -61.423 36.735 148.796 1.00164.85 A N -ATOM 595 CA GLU B 476 -61.214 38.026 149.437 1.00165.53 A C -ATOM 596 C GLU B 476 -59.920 38.001 150.240 1.00163.00 A C -ATOM 597 O GLU B 476 -59.597 37.010 150.900 1.00159.95 A O -ATOM 598 CB GLU B 476 -62.398 38.369 150.342 1.00165.52 A C -ATOM 599 CG GLU B 476 -62.292 39.727 151.016 1.00169.41 A C -ATOM 600 CD GLU B 476 -63.141 39.825 152.268 1.00170.40 A C -ATOM 601 OE1 GLU B 476 -64.012 38.953 152.468 1.00171.68 A O -ATOM 602 OE2 GLU B 476 -62.934 40.773 153.055 1.00168.49 A O -ATOM 603 N GLY B 477 -59.174 39.103 150.178 1.00163.25 A N -ATOM 604 CA GLY B 477 -57.851 39.157 150.759 1.00166.08 A C -ATOM 605 C GLY B 477 -56.748 38.635 149.867 1.00164.70 A C -ATOM 606 O GLY B 477 -55.569 38.841 150.183 1.00167.94 A O -ATOM 607 N PHE B 478 -57.088 37.964 148.770 1.00165.33 A N -ATOM 608 CA PHE B 478 -56.123 37.486 147.783 1.00165.07 A C -ATOM 609 C PHE B 478 -56.316 38.328 146.526 1.00164.95 A C -ATOM 610 O PHE B 478 -57.284 38.139 145.784 1.00163.18 A O -ATOM 611 CB PHE B 478 -56.316 35.998 147.499 1.00157.53 A C -ATOM 612 CG PHE B 478 -55.734 35.100 148.551 1.00153.82 A C -ATOM 613 CD1 PHE B 478 -56.309 35.015 149.807 1.00158.92 A C -ATOM 614 CD2 PHE B 478 -54.609 34.338 148.281 1.00146.72 A C -ATOM 615 CE1 PHE B 478 -55.774 34.187 150.777 1.00155.79 A C -ATOM 616 CE2 PHE B 478 -54.069 33.507 149.246 1.00150.91 A C -ATOM 617 CZ PHE B 478 -54.652 33.432 150.496 1.00152.32 A C -ATOM 618 N LYS B 479 -55.391 39.259 146.289 1.00164.43 A N -ATOM 619 CA LYS B 479 -55.538 40.184 145.171 1.00164.69 A C -ATOM 620 C LYS B 479 -55.132 39.538 143.851 1.00165.23 A C -ATOM 621 O LYS B 479 -55.913 39.521 142.894 1.00162.29 A O -ATOM 622 CB LYS B 479 -54.715 41.447 145.429 1.00159.06 A C -ATOM 623 CG LYS B 479 -54.899 42.534 144.384 1.00154.31 A C -ATOM 624 CD LYS B 479 -54.148 43.796 144.771 1.00148.74 A C -ATOM 625 CE LYS B 479 -54.376 44.906 143.760 1.00145.48 A C -ATOM 626 NZ LYS B 479 -53.679 46.161 144.155 1.00156.21 A N -ATOM 627 N THR B 480 -53.917 39.001 143.782 1.00164.75 A N -ATOM 628 CA THR B 480 -53.390 38.395 142.568 1.00159.33 A C -ATOM 629 C THR B 480 -53.148 36.910 142.795 1.00155.76 A C -ATOM 630 O THR B 480 -52.604 36.511 143.830 1.00154.06 A O -ATOM 631 CB THR B 480 -52.085 39.075 142.131 1.00162.25 A C -ATOM 632 CG2 THR B 480 -51.674 38.603 140.744 1.00163.11 A C -ATOM 633 OG1 THR B 480 -52.268 40.496 142.110 1.00162.31 A O -ATOM 634 N LEU B 481 -53.558 36.096 141.825 1.00147.35 A N -ATOM 635 CA LEU B 481 -53.336 34.662 141.906 1.00137.68 A C -ATOM 636 C LEU B 481 -51.845 34.345 141.845 1.00131.02 A C -ATOM 637 O LEU B 481 -51.035 35.115 141.321 1.00136.81 A O -ATOM 638 CB LEU B 481 -54.065 33.937 140.773 1.00134.60 A C -ATOM 639 CG LEU B 481 -55.583 33.790 140.881 1.00134.58 A C -ATOM 640 CD1 LEU B 481 -56.146 33.155 139.619 1.00125.85 A C -ATOM 641 CD2 LEU B 481 -55.956 32.972 142.106 1.00133.72 A C -ATOM 642 N ASN B 482 -51.487 33.188 142.395 1.00126.17 A N -ATOM 643 CA ASN B 482 -50.113 32.720 142.333 1.00126.42 A C -ATOM 644 C ASN B 482 -49.740 32.376 140.892 1.00127.01 A C -ATOM 645 O ASN B 482 -50.599 32.217 140.020 1.00124.24 A O -ATOM 646 CB ASN B 482 -49.924 31.506 143.245 1.00116.64 A C -ATOM 647 CG ASN B 482 -48.465 31.151 143.457 1.00117.68 A C -ATOM 648 ND2 ASN B 482 -48.216 29.943 143.950 1.00110.94 A N -ATOM 649 OD1 ASN B 482 -47.572 31.953 143.183 1.00123.51 A O -ATOM 650 N ARG B 483 -48.431 32.271 140.644 1.00126.99 A N -ATOM 651 CA ARG B 483 -47.958 31.959 139.299 1.00124.57 A C -ATOM 652 C ARG B 483 -48.462 30.603 138.823 1.00120.22 A C -ATOM 653 O ARG B 483 -48.686 30.411 137.623 1.00123.62 A O -ATOM 654 CB ARG B 483 -46.430 32.009 139.254 1.00126.41 A C -ATOM 655 CG ARG B 483 -45.745 31.309 140.415 1.00127.71 A C -ATOM 656 CD ARG B 483 -44.235 31.465 140.328 1.00139.10 A C -ATOM 657 NE ARG B 483 -43.562 30.998 141.536 1.00130.29 A N -ATOM 658 CZ ARG B 483 -42.246 31.038 141.719 1.00131.25 A C -ATOM 659 NH1 ARG B 483 -41.719 30.592 142.850 1.00129.51 A N -ATOM 660 NH2 ARG B 483 -41.456 31.523 140.771 1.00125.99 A N -ATOM 661 N ILE B 484 -48.650 29.655 139.742 1.00118.73 A N -ATOM 662 CA ILE B 484 -49.209 28.361 139.366 1.00112.71 A C -ATOM 663 C ILE B 484 -50.715 28.465 139.157 1.00111.85 A C -ATOM 664 O ILE B 484 -51.257 27.917 138.190 1.00117.32 A O -ATOM 665 CB ILE B 484 -48.851 27.301 140.424 1.00105.23 A C -ATOM 666 CG1 ILE B 484 -47.355 26.985 140.374 1.00106.32 A C -ATOM 667 CG2 ILE B 484 -49.676 26.038 140.223 1.00 98.71 A C -ATOM 668 CD1 ILE B 484 -46.925 25.912 141.348 1.00105.51 A C -ATOM 669 N GLN B 485 -51.412 29.172 140.051 1.00115.34 A N -ATOM 670 CA GLN B 485 -52.855 29.335 139.904 1.00118.98 A C -ATOM 671 C GLN B 485 -53.202 30.097 138.631 1.00117.60 A C -ATOM 672 O GLN B 485 -54.218 29.814 137.986 1.00116.44 A O -ATOM 673 CB GLN B 485 -53.434 30.049 141.127 1.00114.60 A C -ATOM 674 CG GLN B 485 -53.617 29.162 142.349 1.00108.03 A C -ATOM 675 CD GLN B 485 -52.380 29.101 143.222 1.00112.11 A C -ATOM 676 NE2 GLN B 485 -52.465 29.690 144.409 1.00112.69 A N -ATOM 677 OE1 GLN B 485 -51.360 28.532 142.835 1.00118.10 A O -ATOM 678 N SER B 486 -52.369 31.070 138.254 1.00118.81 A N -ATOM 679 CA SER B 486 -52.627 31.831 137.036 1.00120.94 A C -ATOM 680 C SER B 486 -52.505 30.961 135.793 1.00121.25 A C -ATOM 681 O SER B 486 -53.152 31.239 134.777 1.00129.18 A O -ATOM 682 CB SER B 486 -51.673 33.022 136.948 1.00133.23 A C -ATOM 683 OG SER B 486 -51.858 33.904 138.042 1.00135.20 A O -ATOM 684 N LYS B 487 -51.686 29.910 135.851 1.00115.42 A N -ATOM 685 CA LYS B 487 -51.571 28.983 134.734 1.00117.99 A C -ATOM 686 C LYS B 487 -52.706 27.969 134.703 1.00116.67 A C -ATOM 687 O LYS B 487 -52.926 27.333 133.666 1.00107.94 A O -ATOM 688 CB LYS B 487 -50.223 28.259 134.792 1.00113.64 A C -ATOM 689 CG LYS B 487 -49.774 27.653 133.470 1.00120.41 A C -ATOM 690 CD LYS B 487 -48.328 27.191 133.544 1.00120.79 A C -ATOM 691 CE LYS B 487 -47.864 26.589 132.228 1.00123.33 A C -ATOM 692 NZ LYS B 487 -46.454 26.115 132.308 1.00120.11 A N -ATOM 693 N LEU B 488 -53.432 27.807 135.810 1.00120.29 A N -ATOM 694 CA LEU B 488 -54.550 26.876 135.892 1.00114.86 A C -ATOM 695 C LEU B 488 -55.882 27.582 136.103 1.00118.33 A C -ATOM 696 O LEU B 488 -56.878 26.922 136.418 1.00119.79 A O -ATOM 697 CB LEU B 488 -54.316 25.864 137.015 1.00 98.11 A C -ATOM 698 CG LEU B 488 -52.962 25.157 137.050 1.00107.71 A C -ATOM 699 CD1 LEU B 488 -53.010 24.001 138.023 1.00108.28 A C -ATOM 700 CD2 LEU B 488 -52.570 24.670 135.670 1.00111.50 A C -ATOM 701 N TYR B 489 -55.922 28.907 135.943 1.00124.01 A N -ATOM 702 CA TYR B 489 -57.170 29.639 136.125 1.00125.54 A C -ATOM 703 C TYR B 489 -58.225 29.191 135.121 1.00125.12 A C -ATOM 704 O TYR B 489 -59.417 29.138 135.444 1.00125.08 A O -ATOM 705 CB TYR B 489 -56.910 31.143 136.011 1.00129.73 A C -ATOM 706 CG TYR B 489 -58.005 31.916 135.311 1.00135.20 A C -ATOM 707 CD1 TYR B 489 -59.160 32.290 135.986 1.00145.96 A C -ATOM 708 CD2 TYR B 489 -57.879 32.281 133.977 1.00137.18 A C -ATOM 709 CE1 TYR B 489 -60.162 32.998 135.350 1.00157.11 A C -ATOM 710 CE2 TYR B 489 -58.875 32.989 133.332 1.00143.24 A C -ATOM 711 CZ TYR B 489 -60.013 33.346 134.024 1.00154.73 A C -ATOM 712 OH TYR B 489 -61.007 34.052 133.385 1.00156.51 A O -ATOM 713 N ARG B 490 -57.804 28.858 133.900 1.00125.00 A N -ATOM 714 CA ARG B 490 -58.746 28.397 132.888 1.00126.20 A C -ATOM 715 C ARG B 490 -59.024 26.903 133.001 1.00118.17 A C -ATOM 716 O ARG B 490 -60.129 26.458 132.672 1.00117.83 A O -ATOM 717 CB ARG B 490 -58.219 28.724 131.490 1.00133.07 A C -ATOM 718 CG ARG B 490 -58.804 29.989 130.885 1.00135.38 A C -ATOM 719 CD ARG B 490 -58.117 30.346 129.577 1.00140.70 A C -ATOM 720 NE ARG B 490 -56.799 30.936 129.796 1.00151.92 A N -ATOM 721 CZ ARG B 490 -56.576 32.241 129.912 1.00150.14 A C -ATOM 722 NH1 ARG B 490 -55.344 32.691 130.110 1.00149.04 A N -ATOM 723 NH2 ARG B 490 -57.585 33.098 129.829 1.00152.55 A N -ATOM 724 N ALA B 491 -58.049 26.120 133.464 1.00111.68 A N -ATOM 725 CA ALA B 491 -58.227 24.673 133.520 1.00111.68 A C -ATOM 726 C ALA B 491 -59.140 24.270 134.671 1.00117.08 A C -ATOM 727 O ALA B 491 -60.070 23.475 134.490 1.00117.93 A O -ATOM 728 CB ALA B 491 -56.868 23.983 133.643 1.00108.10 A C -ATOM 729 N ALA B 492 -58.894 24.811 135.862 1.00122.42 A N -ATOM 730 CA ALA B 492 -59.626 24.413 137.058 1.00109.41 A C -ATOM 731 C ALA B 492 -60.960 25.130 137.218 1.00107.70 A C -ATOM 732 O ALA B 492 -61.684 24.840 138.177 1.00111.81 A O -ATOM 733 CB ALA B 492 -58.765 24.651 138.301 1.00111.16 A C -ATOM 734 N LEU B 493 -61.307 26.048 136.318 1.00110.85 A N -ATOM 735 CA LEU B 493 -62.553 26.798 136.430 1.00113.06 A C -ATOM 736 C LEU B 493 -63.405 26.798 135.171 1.00114.93 A C -ATOM 737 O LEU B 493 -64.607 27.075 135.271 1.00116.88 A O -ATOM 738 CB LEU B 493 -62.271 28.255 136.828 1.00115.16 A C -ATOM 739 CG LEU B 493 -62.412 28.595 138.312 1.00110.52 A C -ATOM 740 CD1 LEU B 493 -62.057 30.052 138.563 1.00115.00 A C -ATOM 741 CD2 LEU B 493 -63.821 28.291 138.799 1.00106.56 A C -ATOM 742 N GLU B 494 -62.842 26.503 134.000 1.00118.60 A N -ATOM 743 CA GLU B 494 -63.595 26.533 132.754 1.00121.77 A C -ATOM 744 C GLU B 494 -63.670 25.179 132.061 1.00115.22 A C -ATOM 745 O GLU B 494 -64.276 25.086 130.987 1.00109.93 A O -ATOM 746 CB GLU B 494 -62.993 27.570 131.796 1.00125.08 A C -ATOM 747 CG GLU B 494 -62.742 28.925 132.441 1.00125.10 A C -ATOM 748 CD GLU B 494 -62.290 29.976 131.447 1.00137.74 A C -ATOM 749 OE1 GLU B 494 -62.511 29.783 130.233 1.00144.44 A O -ATOM 750 OE2 GLU B 494 -61.717 30.998 131.881 1.00134.14 A O -ATOM 751 N THR B 495 -63.079 24.133 132.637 1.00116.11 A N -ATOM 752 CA THR B 495 -63.127 22.794 132.069 1.00113.00 A C -ATOM 753 C THR B 495 -63.327 21.780 133.184 1.00113.13 A C -ATOM 754 O THR B 495 -62.802 21.949 134.288 1.00114.45 A O -ATOM 755 CB THR B 495 -61.845 22.456 131.292 1.00115.35 A C -ATOM 756 CG2 THR B 495 -61.783 23.231 129.981 1.00121.12 A C -ATOM 757 OG1 THR B 495 -60.699 22.775 132.092 1.00112.53 A O -ATOM 758 N ASP B 496 -64.090 20.726 132.890 1.00110.81 A N -ATOM 759 CA ASP B 496 -64.312 19.631 133.823 1.00108.97 A C -ATOM 760 C ASP B 496 -63.294 18.508 133.662 1.00103.06 A C -ATOM 761 O ASP B 496 -63.532 17.394 134.142 1.00101.33 A O -ATOM 762 CB ASP B 496 -65.731 19.078 133.663 1.00111.35 A C -ATOM 763 CG ASP B 496 -66.746 19.816 134.513 1.00108.84 A C -ATOM 764 OD1 ASP B 496 -66.758 21.064 134.478 1.00107.60 A O -ATOM 765 OD2 ASP B 496 -67.533 19.148 135.216 1.00 99.98 A O -ATOM 766 N GLU B 497 -62.173 18.776 132.999 1.00102.19 A N -ATOM 767 CA GLU B 497 -61.175 17.746 132.756 1.00100.88 A C -ATOM 768 C GLU B 497 -60.479 17.348 134.053 1.00 96.49 A C -ATOM 769 O GLU B 497 -60.314 18.155 134.972 1.00 96.47 A O -ATOM 770 CB GLU B 497 -60.141 18.239 131.743 1.00102.08 A C -ATOM 771 CG GLU B 497 -59.586 17.153 130.837 1.00103.12 A C -ATOM 772 CD GLU B 497 -60.541 16.785 129.719 1.00110.64 A C -ATOM 773 OE1 GLU B 497 -61.471 17.572 129.447 1.00110.84 A O -ATOM 774 OE2 GLU B 497 -60.360 15.709 129.111 1.00116.05 A O -ATOM 775 N ASN B 498 -60.073 16.083 134.121 1.00 94.67 A N -ATOM 776 CA ASN B 498 -59.309 15.607 135.265 1.00 89.49 A C -ATOM 777 C ASN B 498 -57.915 16.222 135.257 1.00 97.54 A C -ATOM 778 O ASN B 498 -57.256 16.296 134.216 1.00101.26 A O -ATOM 779 CB ASN B 498 -59.213 14.082 135.250 1.00 90.28 A C -ATOM 780 CG ASN B 498 -60.464 13.414 135.787 1.00 92.73 A C -ATOM 781 ND2 ASN B 498 -60.344 12.144 136.155 1.00 89.53 A N -ATOM 782 OD1 ASN B 498 -61.525 14.032 135.870 1.00 95.91 A O -ATOM 783 N LEU B 499 -57.468 16.666 136.427 1.00 93.69 A N -ATOM 784 CA LEU B 499 -56.195 17.350 136.569 1.00 86.36 A C -ATOM 785 C LEU B 499 -55.251 16.537 137.444 1.00 87.94 A C -ATOM 786 O LEU B 499 -55.674 15.719 138.266 1.00 89.19 A O -ATOM 787 CB LEU B 499 -56.382 18.749 137.173 1.00 76.15 A C -ATOM 788 CG LEU B 499 -57.402 19.664 136.494 1.00 85.20 A C -ATOM 789 CD1 LEU B 499 -57.582 20.946 137.291 1.00 93.97 A C -ATOM 790 CD2 LEU B 499 -56.982 19.972 135.065 1.00 96.81 A C -ATOM 791 N LEU B 500 -53.955 16.771 137.248 1.00 90.96 A N -ATOM 792 CA LEU B 500 -52.913 16.208 138.103 1.00 89.97 A C -ATOM 793 C LEU B 500 -51.839 17.272 138.274 1.00 97.88 A C -ATOM 794 O LEU B 500 -51.067 17.531 137.345 1.00102.61 A O -ATOM 795 CB LEU B 500 -52.322 14.928 137.515 1.00 89.85 A C -ATOM 796 CG LEU B 500 -51.195 14.334 138.363 1.00 83.61 A C -ATOM 797 CD1 LEU B 500 -51.730 13.846 139.702 1.00 89.01 A C -ATOM 798 CD2 LEU B 500 -50.482 13.216 137.627 1.00 79.06 A C -ATOM 799 N LEU B 501 -51.790 17.885 139.452 1.00 95.93 A N -ATOM 800 CA LEU B 501 -50.859 18.972 139.721 1.00 93.53 A C -ATOM 801 C LEU B 501 -49.570 18.416 140.312 1.00 87.23 A C -ATOM 802 O LEU B 501 -49.586 17.799 141.383 1.00 94.09 A O -ATOM 803 CB LEU B 501 -51.479 19.996 140.668 1.00 88.49 A C -ATOM 804 CG LEU B 501 -51.627 21.403 140.093 1.00 88.24 A C -ATOM 805 CD1 LEU B 501 -52.176 22.349 141.142 1.00 93.16 A C -ATOM 806 CD2 LEU B 501 -50.298 21.909 139.553 1.00 91.08 A C -ATOM 807 N CYS B 502 -48.460 18.638 139.617 1.00 82.35 A N -ATOM 808 CA CYS B 502 -47.130 18.297 140.106 1.00 93.52 A C -ATOM 809 C CYS B 502 -46.379 19.601 140.343 1.00100.24 A C -ATOM 810 O CYS B 502 -46.039 20.311 139.390 1.00103.88 A O -ATOM 811 CB CYS B 502 -46.393 17.398 139.117 1.00 89.31 A C -ATOM 812 SG CYS B 502 -47.217 15.822 138.793 1.00 85.42 A S -ATOM 813 N ALA B 503 -46.132 19.915 141.608 1.00 99.28 A N -ATOM 814 CA ALA B 503 -45.531 21.181 141.999 1.00 99.79 A C -ATOM 815 C ALA B 503 -44.672 20.939 143.228 1.00100.79 A C -ATOM 816 O ALA B 503 -44.790 19.890 143.873 1.00 98.82 A O -ATOM 817 CB ALA B 503 -46.608 22.238 142.286 1.00 89.25 A C -ATOM 818 N PRO B 504 -43.783 21.874 143.570 1.00103.50 A N -ATOM 819 CA PRO B 504 -43.043 21.742 144.828 1.00108.05 A C -ATOM 820 C PRO B 504 -43.987 21.770 146.020 1.00108.29 A C -ATOM 821 O PRO B 504 -45.085 22.327 145.959 1.00110.89 A O -ATOM 822 CB PRO B 504 -42.104 22.956 144.822 1.00115.05 A C -ATOM 823 CG PRO B 504 -42.717 23.912 143.854 1.00106.91 A C -ATOM 824 CD PRO B 504 -43.343 23.054 142.804 1.00102.82 A C -ATOM 825 N THR B 505 -43.541 21.151 147.115 1.00112.42 A N -ATOM 826 CA THR B 505 -44.387 21.028 148.298 1.00117.67 A C -ATOM 827 C THR B 505 -44.760 22.388 148.876 1.00112.59 A C -ATOM 828 O THR B 505 -45.804 22.520 149.526 1.00108.36 A O -ATOM 829 CB THR B 505 -43.684 20.177 149.355 1.00113.50 A C -ATOM 830 CG2 THR B 505 -42.235 20.614 149.510 1.00 97.83 A C -ATOM 831 OG1 THR B 505 -44.366 20.305 150.610 1.00104.74 A O -ATOM 832 N GLY B 506 -43.931 23.407 148.651 1.00104.83 A N -ATOM 833 CA GLY B 506 -44.223 24.732 149.162 1.00106.36 A C -ATOM 834 C GLY B 506 -45.232 25.526 148.364 1.00100.90 A C -ATOM 835 O GLY B 506 -45.700 26.562 148.844 1.00 99.23 A O -ATOM 836 N ALA B 507 -45.589 25.061 147.164 1.00105.11 A N -ATOM 837 CA ALA B 507 -46.502 25.804 146.301 1.00111.49 A C -ATOM 838 C ALA B 507 -47.886 25.985 146.909 1.00116.15 A C -ATOM 839 O ALA B 507 -48.692 26.739 146.353 1.00112.42 A O -ATOM 840 CB ALA B 507 -46.624 25.105 144.945 1.00104.33 A C -ATOM 841 N GLY B 508 -48.183 25.323 148.025 1.00117.06 A N -ATOM 842 CA GLY B 508 -49.472 25.466 148.669 1.00112.11 A C -ATOM 843 C GLY B 508 -50.520 24.539 148.091 1.00116.59 A C -ATOM 844 O GLY B 508 -51.012 23.641 148.782 1.00116.91 A O -ATOM 845 N LYS B 509 -50.875 24.759 146.826 1.00124.39 A N -ATOM 846 CA LYS B 509 -51.832 23.950 146.076 1.00122.12 A C -ATOM 847 C LYS B 509 -53.235 23.988 146.673 1.00126.95 A C -ATOM 848 O LYS B 509 -54.115 23.244 146.225 1.00126.09 A O -ATOM 849 CB LYS B 509 -51.352 22.497 145.957 1.00116.60 A C -ATOM 850 CG LYS B 509 -51.724 21.815 144.655 1.00114.38 A C -ATOM 851 CD LYS B 509 -50.826 20.618 144.402 1.00103.30 A C -ATOM 852 CE LYS B 509 -49.363 21.027 144.371 1.00 99.56 A C -ATOM 853 NZ LYS B 509 -48.457 19.848 144.302 1.00 97.13 A N -ATOM 854 N THR B 510 -53.471 24.845 147.669 1.00130.22 A N -ATOM 855 CA THR B 510 -54.779 24.916 148.307 1.00119.92 A C -ATOM 856 C THR B 510 -55.774 25.720 147.480 1.00115.63 A C -ATOM 857 O THR B 510 -56.985 25.495 147.584 1.00113.51 A O -ATOM 858 CB THR B 510 -54.647 25.524 149.705 1.00123.99 A C -ATOM 859 CG2 THR B 510 -55.872 25.205 150.550 1.00118.46 A C -ATOM 860 OG1 THR B 510 -53.484 24.989 150.350 1.00126.66 A O -ATOM 861 N ASN B 511 -55.290 26.649 146.653 1.00120.96 A N -ATOM 862 CA ASN B 511 -56.188 27.478 145.859 1.00121.28 A C -ATOM 863 C ASN B 511 -56.657 26.773 144.593 1.00114.40 A C -ATOM 864 O ASN B 511 -57.797 26.983 144.162 1.00111.15 A O -ATOM 865 CB ASN B 511 -55.507 28.799 145.500 1.00124.29 A C -ATOM 866 CG ASN B 511 -55.428 29.751 146.677 1.00125.49 A C -ATOM 867 ND2 ASN B 511 -54.561 29.440 147.633 1.00117.18 A N -ATOM 868 OD1 ASN B 511 -56.139 30.755 146.726 1.00127.03 A O -ATOM 869 N VAL B 512 -55.804 25.946 143.983 1.00114.54 A N -ATOM 870 CA VAL B 512 -56.215 25.217 142.787 1.00111.91 A C -ATOM 871 C VAL B 512 -57.313 24.218 143.125 1.00113.20 A C -ATOM 872 O VAL B 512 -58.282 24.061 142.373 1.00107.91 A O -ATOM 873 CB VAL B 512 -55.005 24.527 142.134 1.00107.97 A C -ATOM 874 CG1 VAL B 512 -55.411 23.901 140.808 1.00114.96 A C -ATOM 875 CG2 VAL B 512 -53.872 25.521 141.938 1.00111.33 A C -ATOM 876 N ALA B 513 -57.178 23.524 144.258 1.00115.35 A N -ATOM 877 CA ALA B 513 -58.250 22.648 144.715 1.00102.56 A C -ATOM 878 C ALA B 513 -59.517 23.436 145.014 1.00 97.93 A C -ATOM 879 O ALA B 513 -60.626 22.934 144.799 1.00 97.29 A O -ATOM 880 CB ALA B 513 -57.801 21.868 145.950 1.00 95.61 A C -ATOM 881 N LEU B 514 -59.374 24.672 145.499 1.00104.87 A N -ATOM 882 CA LEU B 514 -60.541 25.506 145.762 1.00107.11 A C -ATOM 883 C LEU B 514 -61.200 25.973 144.471 1.00111.45 A C -ATOM 884 O LEU B 514 -62.426 26.128 144.425 1.00114.96 A O -ATOM 885 CB LEU B 514 -60.145 26.708 146.620 1.00112.26 A C -ATOM 886 CG LEU B 514 -61.290 27.480 147.278 1.00118.76 A C -ATOM 887 CD1 LEU B 514 -61.806 26.737 148.501 1.00120.91 A C -ATOM 888 CD2 LEU B 514 -60.847 28.887 147.647 1.00128.38 A C -ATOM 889 N MET B 515 -60.411 26.205 143.418 1.00109.59 A N -ATOM 890 CA MET B 515 -60.991 26.612 142.142 1.00107.24 A C -ATOM 891 C MET B 515 -61.793 25.484 141.507 1.00111.13 A C -ATOM 892 O MET B 515 -62.797 25.742 140.834 1.00114.40 A O -ATOM 893 CB MET B 515 -59.894 27.089 141.190 1.00101.76 A C -ATOM 894 CG MET B 515 -59.372 28.483 141.499 1.00108.82 A C -ATOM 895 SD MET B 515 -58.233 29.105 140.245 1.00122.75 A S -ATOM 896 CE MET B 515 -56.818 28.040 140.506 1.00105.96 A C -ATOM 897 N CYS B 516 -61.370 24.233 141.706 1.00104.81 A N -ATOM 898 CA CYS B 516 -62.153 23.106 141.215 1.00104.59 A C -ATOM 899 C CYS B 516 -63.452 22.952 141.994 1.00110.34 A C -ATOM 900 O CYS B 516 -64.466 22.527 141.429 1.00115.32 A O -ATOM 901 CB CYS B 516 -61.330 21.821 141.291 1.00105.46 A C -ATOM 902 SG CYS B 516 -59.779 21.886 140.370 1.00101.01 A S -ATOM 903 N MET B 517 -63.441 23.289 143.286 1.00109.83 A N -ATOM 904 CA MET B 517 -64.674 23.277 144.067 1.00112.69 A C -ATOM 905 C MET B 517 -65.635 24.355 143.582 1.00116.95 A C -ATOM 906 O MET B 517 -66.827 24.094 143.384 1.00116.60 A O -ATOM 907 CB MET B 517 -64.359 23.470 145.551 1.00103.96 A C -ATOM 908 CG MET B 517 -63.465 22.401 146.154 1.00102.97 A C -ATOM 909 SD MET B 517 -62.941 22.830 147.826 1.00106.31 A S -ATOM 910 CE MET B 517 -61.911 21.425 148.239 1.00 91.49 A C -ATOM 911 N LEU B 518 -65.127 25.575 143.380 1.00117.50 A N -ATOM 912 CA LEU B 518 -65.981 26.674 142.941 1.00122.77 A C -ATOM 913 C LEU B 518 -66.600 26.399 141.578 1.00120.78 A C -ATOM 914 O LEU B 518 -67.706 26.873 141.293 1.00122.39 A O -ATOM 915 CB LEU B 518 -65.182 27.977 142.910 1.00126.50 A C -ATOM 916 CG LEU B 518 -64.709 28.500 144.268 1.00123.26 A C -ATOM 917 CD1 LEU B 518 -63.887 29.769 144.104 1.00127.91 A C -ATOM 918 CD2 LEU B 518 -65.896 28.741 145.188 1.00122.60 A C -ATOM 919 N ARG B 519 -65.909 25.642 140.724 1.00118.07 A N -ATOM 920 CA ARG B 519 -66.512 25.231 139.461 1.00121.58 A C -ATOM 921 C ARG B 519 -67.683 24.287 139.700 1.00121.36 A C -ATOM 922 O ARG B 519 -68.715 24.382 139.024 1.00119.69 A O -ATOM 923 CB ARG B 519 -65.464 24.577 138.561 1.00110.28 A C -ATOM 924 CG ARG B 519 -66.038 23.980 137.287 1.00113.09 A C -ATOM 925 CD ARG B 519 -64.973 23.806 136.220 1.00114.98 A C -ATOM 926 NE ARG B 519 -65.531 23.276 134.979 1.00111.97 A N -ATOM 927 CZ ARG B 519 -66.166 24.011 134.071 1.00111.53 A C -ATOM 928 NH1 ARG B 519 -66.641 23.442 132.971 1.00113.56 A N -ATOM 929 NH2 ARG B 519 -66.330 25.312 134.262 1.00112.23 A N -ATOM 930 N GLU B 520 -67.545 23.373 140.663 1.00118.63 A N -ATOM 931 CA GLU B 520 -68.658 22.499 141.015 1.00117.92 A C -ATOM 932 C GLU B 520 -69.762 23.276 141.719 1.00123.24 A C -ATOM 933 O GLU B 520 -70.951 23.013 141.502 1.00127.67 A O -ATOM 934 CB GLU B 520 -68.163 21.348 141.891 1.00112.80 A C -ATOM 935 CG GLU B 520 -69.234 20.330 142.242 1.00108.85 A C -ATOM 936 CD GLU B 520 -70.023 19.879 141.029 1.00112.66 A C -ATOM 937 OE1 GLU B 520 -71.252 20.096 141.002 1.00122.44 A O -ATOM 938 OE2 GLU B 520 -69.411 19.314 140.098 1.00102.43 A O -ATOM 939 N ILE B 521 -69.389 24.239 142.566 1.00124.16 A N -ATOM 940 CA ILE B 521 -70.386 25.081 143.218 1.00127.10 A C -ATOM 941 C ILE B 521 -71.067 25.990 142.202 1.00129.37 A C -ATOM 942 O ILE B 521 -72.264 26.279 142.320 1.00130.58 A O -ATOM 943 CB ILE B 521 -69.737 25.889 144.358 1.00120.36 A C -ATOM 944 CG1 ILE B 521 -69.115 24.951 145.394 1.00120.59 A C -ATOM 945 CG2 ILE B 521 -70.756 26.804 145.023 1.00118.45 A C -ATOM 946 CD1 ILE B 521 -68.450 25.669 146.548 1.00121.28 A C -ATOM 947 N GLY B 522 -70.334 26.436 141.183 1.00128.90 A N -ATOM 948 CA GLY B 522 -70.872 27.337 140.182 1.00134.13 A C -ATOM 949 C GLY B 522 -71.915 26.744 139.260 1.00139.29 A C -ATOM 950 O GLY B 522 -72.375 27.440 138.350 1.00142.71 A O -ATOM 951 N LYS B 523 -72.302 25.486 139.463 1.00138.87 A N -ATOM 952 CA LYS B 523 -73.326 24.853 138.644 1.00145.33 A C -ATOM 953 C LYS B 523 -74.726 24.997 139.222 1.00145.30 A C -ATOM 954 O LYS B 523 -75.698 24.631 138.552 1.00147.74 A O -ATOM 955 CB LYS B 523 -73.005 23.366 138.456 1.00141.01 A C -ATOM 956 CG LYS B 523 -71.658 23.101 137.804 1.00135.06 A C -ATOM 957 CD LYS B 523 -71.446 21.618 137.554 1.00129.90 A C -ATOM 958 CE LYS B 523 -70.119 21.359 136.858 1.00121.33 A C -ATOM 959 NZ LYS B 523 -69.931 19.918 136.537 1.00113.09 A N -ATOM 960 N HIS B 524 -74.854 25.517 140.443 1.00142.56 A N -ATOM 961 CA HIS B 524 -76.152 25.684 141.098 1.00149.55 A C -ATOM 962 C HIS B 524 -76.141 27.036 141.807 1.00153.42 A C -ATOM 963 O HIS B 524 -75.663 27.144 142.940 1.00156.10 A O -ATOM 964 CB HIS B 524 -76.427 24.545 142.073 1.00149.08 A C -ATOM 965 CG HIS B 524 -75.767 23.254 141.700 1.00146.64 A C -ATOM 966 CD2 HIS B 524 -76.204 22.211 140.954 1.00147.95 A C -ATOM 967 ND1 HIS B 524 -74.492 22.924 142.108 1.00135.32 A N -ATOM 968 CE1 HIS B 524 -74.173 21.734 141.631 1.00129.82 A C -ATOM 969 NE2 HIS B 524 -75.194 21.280 140.928 1.00140.53 A N -ATOM 970 N ILE B 525 -76.669 28.058 141.140 1.00156.19 A N -ATOM 971 CA ILE B 525 -76.603 29.435 141.614 1.00163.70 A C -ATOM 972 C ILE B 525 -77.987 29.975 141.959 1.00170.73 A C -ATOM 973 O ILE B 525 -78.179 30.581 143.014 1.00173.18 A O -ATOM 974 CB ILE B 525 -75.900 30.341 140.578 1.00165.68 A C -ATOM 975 CG1 ILE B 525 -74.598 29.694 140.099 1.00150.98 A C -ATOM 976 CG2 ILE B 525 -75.634 31.718 141.166 1.00169.40 A C -ATOM 977 CD1 ILE B 525 -73.882 30.487 139.027 1.00146.87 A C -ATOM 978 N ASN B 526 -78.961 29.777 141.065 1.00176.52 A N -ATOM 979 CA ASN B 526 -80.323 30.298 141.222 1.00185.08 A C -ATOM 980 C ASN B 526 -80.341 31.826 141.281 1.00187.53 A C -ATOM 981 O ASN B 526 -81.254 32.426 141.857 1.00181.33 A O -ATOM 982 CB ASN B 526 -81.015 29.699 142.453 1.00178.69 A C -ATOM 983 CG ASN B 526 -82.525 29.834 142.399 1.00175.08 A C -ATOM 984 ND2 ASN B 526 -83.175 29.684 143.548 1.00173.51 A N -ATOM 985 OD1 ASN B 526 -83.101 30.071 141.338 1.00173.78 A O -ATOM 986 N MET B 527 -79.334 32.460 140.677 1.00192.26 A N -ATOM 987 CA MET B 527 -79.233 33.919 140.590 1.00192.63 A C -ATOM 988 C MET B 527 -79.319 34.570 141.969 1.00197.97 A C -ATOM 989 O MET B 527 -80.109 35.489 142.204 1.00198.80 A O -ATOM 990 CB MET B 527 -80.295 34.487 139.648 1.00188.21 A C -ATOM 991 CG MET B 527 -80.152 34.034 138.205 1.00190.61 A C -ATOM 992 SD MET B 527 -80.897 35.192 137.041 1.00195.33 A S -ATOM 993 CE MET B 527 -79.783 36.587 137.193 1.00190.23 A C -ATOM 994 N ASP B 528 -78.504 34.062 142.897 1.00198.50 A N -ATOM 995 CA ASP B 528 -78.371 34.602 144.248 1.00195.20 A C -ATOM 996 C ASP B 528 -79.666 34.501 145.050 1.00194.51 A C -ATOM 997 O ASP B 528 -79.701 34.883 146.225 1.00193.88 A O -ATOM 998 CB ASP B 528 -77.890 36.057 144.200 1.00197.10 A C -ATOM 999 CG ASP B 528 -77.206 36.491 145.483 1.00200.79 A C -ATOM 1000 OD1 ASP B 528 -77.037 35.646 146.387 1.00200.64 A O -ATOM 1001 OD2 ASP B 528 -76.836 37.679 145.589 1.00203.47 A O -ATOM 1002 N GLY B 529 -80.735 33.994 144.434 1.00194.29 A N -ATOM 1003 CA GLY B 529 -81.956 33.756 145.187 1.00192.92 A C -ATOM 1004 C GLY B 529 -81.763 32.697 146.253 1.00191.92 A C -ATOM 1005 O GLY B 529 -82.135 32.885 147.414 1.00190.15 A O -ATOM 1006 N THR B 530 -81.171 31.567 145.869 1.00190.91 A N -ATOM 1007 CA THR B 530 -80.778 30.514 146.806 1.00186.91 A C -ATOM 1008 C THR B 530 -79.425 29.986 146.341 1.00180.97 A C -ATOM 1009 O THR B 530 -79.359 29.152 145.434 1.00179.41 A O -ATOM 1010 CB THR B 530 -81.812 29.394 146.872 1.00185.45 A C -ATOM 1011 CG2 THR B 530 -83.040 29.830 147.660 1.00185.61 A C -ATOM 1012 OG1 THR B 530 -82.201 29.019 145.545 1.00182.65 A O -ATOM 1013 N ILE B 531 -78.346 30.488 146.948 1.00177.06 A N -ATOM 1014 CA ILE B 531 -77.031 29.924 146.667 1.00171.09 A C -ATOM 1015 C ILE B 531 -76.926 28.524 147.257 1.00166.82 A C -ATOM 1016 O ILE B 531 -76.168 27.682 146.759 1.00157.36 A O -ATOM 1017 CB ILE B 531 -75.921 30.850 147.202 1.00171.94 A C -ATOM 1018 CG1 ILE B 531 -76.119 32.276 146.687 1.00179.63 A C -ATOM 1019 CG2 ILE B 531 -74.546 30.341 146.793 1.00163.54 A C -ATOM 1020 CD1 ILE B 531 -75.008 33.225 147.090 1.00169.69 A C -ATOM 1021 N ASN B 532 -77.698 28.244 148.309 1.00177.07 A N -ATOM 1022 CA ASN B 532 -77.667 26.952 148.992 1.00176.00 A C -ATOM 1023 C ASN B 532 -78.496 25.930 148.211 1.00168.89 A C -ATOM 1024 O ASN B 532 -79.611 25.554 148.580 1.00170.78 A O -ATOM 1025 CB ASN B 532 -78.167 27.100 150.421 1.00179.27 A C -ATOM 1026 CG ASN B 532 -79.449 27.907 150.508 1.00180.95 A C -ATOM 1027 ND2 ASN B 532 -80.586 27.227 150.405 1.00177.34 A N -ATOM 1028 OD1 ASN B 532 -79.418 29.128 150.662 1.00183.40 A O -ATOM 1029 N VAL B 533 -77.925 25.482 147.095 1.00158.56 A N -ATOM 1030 CA VAL B 533 -78.501 24.380 146.333 1.00153.61 A C -ATOM 1031 C VAL B 533 -77.631 23.153 146.565 1.00142.23 A C -ATOM 1032 O VAL B 533 -76.836 22.764 145.701 1.00139.03 A O -ATOM 1033 CB VAL B 533 -78.612 24.715 144.835 1.00156.37 A C -ATOM 1034 CG1 VAL B 533 -79.514 23.711 144.133 1.00151.92 A C -ATOM 1035 CG2 VAL B 533 -79.130 26.124 144.643 1.00165.21 A C -ATOM 1036 N ASP B 534 -77.776 22.539 147.739 1.00142.75 A N -ATOM 1037 CA ASP B 534 -76.883 21.468 148.176 1.00136.39 A C -ATOM 1038 C ASP B 534 -77.315 20.118 147.595 1.00135.55 A C -ATOM 1039 O ASP B 534 -77.670 19.177 148.304 1.00122.91 A O -ATOM 1040 CB ASP B 534 -76.826 21.433 149.697 1.00133.58 A C -ATOM 1041 CG ASP B 534 -76.178 22.674 150.280 1.00140.20 A C -ATOM 1042 OD1 ASP B 534 -75.174 23.146 149.706 1.00132.88 A O -ATOM 1043 OD2 ASP B 534 -76.671 23.177 151.312 1.00146.28 A O -ATOM 1044 N ASP B 535 -77.279 20.045 146.266 1.00138.63 A N -ATOM 1045 CA ASP B 535 -77.471 18.791 145.552 1.00137.33 A C -ATOM 1046 C ASP B 535 -76.157 18.085 145.251 1.00133.49 A C -ATOM 1047 O ASP B 535 -76.176 16.929 144.812 1.00131.32 A O -ATOM 1048 CB ASP B 535 -78.227 19.033 144.241 1.00128.84 A C -ATOM 1049 CG ASP B 535 -79.557 19.727 144.454 1.00128.97 A C -ATOM 1050 OD1 ASP B 535 -80.200 19.478 145.495 1.00134.70 A O -ATOM 1051 OD2 ASP B 535 -79.960 20.520 143.578 1.00132.30 A O -ATOM 1052 N PHE B 536 -75.029 18.748 145.476 1.00124.12 A N -ATOM 1053 CA PHE B 536 -73.709 18.212 145.192 1.00115.56 A C -ATOM 1054 C PHE B 536 -72.961 17.932 146.489 1.00115.25 A C -ATOM 1055 O PHE B 536 -73.334 18.404 147.566 1.00112.39 A O -ATOM 1056 CB PHE B 536 -72.898 19.186 144.329 1.00116.73 A C -ATOM 1057 CG PHE B 536 -72.489 20.440 145.054 1.00118.77 A C -ATOM 1058 CD1 PHE B 536 -73.386 21.482 145.225 1.00125.44 A C -ATOM 1059 CD2 PHE B 536 -71.208 20.575 145.567 1.00115.94 A C -ATOM 1060 CE1 PHE B 536 -73.014 22.634 145.892 1.00122.48 A C -ATOM 1061 CE2 PHE B 536 -70.831 21.725 146.235 1.00110.75 A C -ATOM 1062 CZ PHE B 536 -71.736 22.755 146.398 1.00111.71 A C -ATOM 1063 N LYS B 537 -71.888 17.155 146.366 1.00115.87 A N -ATOM 1064 CA LYS B 537 -70.991 16.885 147.478 1.00106.54 A C -ATOM 1065 C LYS B 537 -69.573 16.765 146.940 1.00106.99 A C -ATOM 1066 O LYS B 537 -69.358 16.314 145.812 1.00103.54 A O -ATOM 1067 CB LYS B 537 -71.388 15.613 148.240 1.00100.42 A C -ATOM 1068 CG LYS B 537 -72.498 15.819 149.260 1.00107.20 A C -ATOM 1069 CD LYS B 537 -72.810 14.534 150.010 1.00108.28 A C -ATOM 1070 CE LYS B 537 -73.733 14.796 151.190 1.00115.61 A C -ATOM 1071 NZ LYS B 537 -75.006 15.445 150.772 1.00114.99 A N -ATOM 1072 N ILE B 538 -68.609 17.186 147.754 1.00106.14 A N -ATOM 1073 CA ILE B 538 -67.199 17.159 147.390 1.00 92.43 A C -ATOM 1074 C ILE B 538 -66.441 16.390 148.462 1.00 90.69 A C -ATOM 1075 O ILE B 538 -66.744 16.508 149.654 1.00 97.70 A O -ATOM 1076 CB ILE B 538 -66.624 18.584 147.229 1.00 94.19 A C -ATOM 1077 CG1 ILE B 538 -67.477 19.400 146.256 1.00 95.33 A C -ATOM 1078 CG2 ILE B 538 -65.181 18.536 146.751 1.00102.90 A C -ATOM 1079 CD1 ILE B 538 -66.997 20.823 146.070 1.00100.04 A C -ATOM 1080 N ILE B 539 -65.465 15.592 148.039 1.00 85.67 A N -ATOM 1081 CA ILE B 539 -64.606 14.845 148.949 1.00 90.75 A C -ATOM 1082 C ILE B 539 -63.181 15.351 148.784 1.00 95.80 A C -ATOM 1083 O ILE B 539 -62.697 15.499 147.656 1.00101.45 A O -ATOM 1084 CB ILE B 539 -64.675 13.328 148.695 1.00 90.09 A C -ATOM 1085 CG1 ILE B 539 -66.122 12.880 148.500 1.00 92.58 A C -ATOM 1086 CG2 ILE B 539 -64.046 12.568 149.852 1.00 94.07 A C -ATOM 1087 CD1 ILE B 539 -66.997 13.101 149.710 1.00 96.99 A C -ATOM 1088 N TYR B 540 -62.517 15.618 149.905 1.00 86.81 A N -ATOM 1089 CA TYR B 540 -61.117 16.027 149.923 1.00 82.69 A C -ATOM 1090 C TYR B 540 -60.341 14.979 150.707 1.00 87.79 A C -ATOM 1091 O TYR B 540 -60.498 14.867 151.927 1.00 99.72 A O -ATOM 1092 CB TYR B 540 -60.956 17.415 150.542 1.00 91.52 A C -ATOM 1093 CG TYR B 540 -59.617 18.059 150.260 1.00 93.47 A C -ATOM 1094 CD1 TYR B 540 -58.502 17.755 151.031 1.00 94.03 A C -ATOM 1095 CD2 TYR B 540 -59.468 18.969 149.223 1.00 90.63 A C -ATOM 1096 CE1 TYR B 540 -57.276 18.341 150.777 1.00 98.71 A C -ATOM 1097 CE2 TYR B 540 -58.246 19.560 148.960 1.00100.05 A C -ATOM 1098 CZ TYR B 540 -57.155 19.242 149.740 1.00101.12 A C -ATOM 1099 OH TYR B 540 -55.938 19.829 149.481 1.00 99.26 A O -ATOM 1100 N ILE B 541 -59.512 14.211 150.010 1.00 78.54 A N -ATOM 1101 CA ILE B 541 -58.763 13.114 150.611 1.00 84.98 A C -ATOM 1102 C ILE B 541 -57.353 13.610 150.902 1.00 90.47 A C -ATOM 1103 O ILE B 541 -56.533 13.762 149.989 1.00 86.63 A O -ATOM 1104 CB ILE B 541 -58.747 11.875 149.705 1.00 84.09 A C -ATOM 1105 CG1 ILE B 541 -60.159 11.309 149.539 1.00 79.74 A C -ATOM 1106 CG2 ILE B 541 -57.825 10.815 150.273 1.00 74.93 A C -ATOM 1107 CD1 ILE B 541 -60.867 11.783 148.290 1.00 96.40 A C -ATOM 1108 N ALA B 542 -57.070 13.869 152.177 1.00 91.96 A N -ATOM 1109 CA ALA B 542 -55.758 14.237 152.691 1.00 87.75 A C -ATOM 1110 C ALA B 542 -55.105 13.039 153.367 1.00 83.44 A C -ATOM 1111 O ALA B 542 -55.780 12.279 154.068 1.00 89.99 A O -ATOM 1112 CB ALA B 542 -55.866 15.389 153.691 1.00 94.46 A C -ATOM 1113 N PRO B 543 -53.798 12.839 153.184 1.00 82.32 A N -ATOM 1114 CA PRO B 543 -53.188 11.597 153.685 1.00 87.10 A C -ATOM 1115 C PRO B 543 -53.037 11.552 155.195 1.00 91.52 A C -ATOM 1116 O PRO B 543 -53.309 10.511 155.805 1.00 85.46 A O -ATOM 1117 CB PRO B 543 -51.830 11.574 152.974 1.00 85.01 A C -ATOM 1118 CG PRO B 543 -51.510 13.015 152.764 1.00 88.32 A C -ATOM 1119 CD PRO B 543 -52.824 13.691 152.480 1.00 89.28 A C -ATOM 1120 N MET B 544 -52.611 12.644 155.821 1.00100.82 A N -ATOM 1121 CA MET B 544 -52.313 12.647 157.245 1.00 92.77 A C -ATOM 1122 C MET B 544 -53.490 13.178 158.055 1.00 98.22 A C -ATOM 1123 O MET B 544 -54.368 13.879 157.545 1.00 87.96 A O -ATOM 1124 CB MET B 544 -51.057 13.474 157.531 1.00 80.04 A C -ATOM 1125 CG MET B 544 -49.787 12.846 156.985 1.00 82.50 A C -ATOM 1126 SD MET B 544 -49.541 11.167 157.596 1.00 89.90 A S -ATOM 1127 CE MET B 544 -48.094 10.671 156.665 1.00 89.65 A C -ATOM 1128 N ARG B 545 -53.489 12.829 159.344 1.00105.70 A N -ATOM 1129 CA ARG B 545 -54.598 13.192 160.220 1.00104.59 A C -ATOM 1130 C ARG B 545 -54.637 14.694 160.473 1.00102.51 A C -ATOM 1131 O ARG B 545 -55.694 15.326 160.363 1.00 91.03 A O -ATOM 1132 CB ARG B 545 -54.489 12.427 161.541 1.00106.88 A C -ATOM 1133 CG ARG B 545 -55.652 12.642 162.503 1.00120.54 A C -ATOM 1134 CD ARG B 545 -56.884 11.852 162.085 1.00125.46 A C -ATOM 1135 NE ARG B 545 -57.583 12.468 160.962 1.00124.62 A N -ATOM 1136 CZ ARG B 545 -58.346 11.801 160.103 1.00123.12 A C -ATOM 1137 NH1 ARG B 545 -58.508 10.492 160.237 1.00125.57 A N -ATOM 1138 NH2 ARG B 545 -58.946 12.441 159.110 1.00119.00 A N -ATOM 1139 N SER B 546 -53.489 15.284 160.816 1.00104.56 A N -ATOM 1140 CA SER B 546 -53.447 16.704 161.142 1.00 98.89 A C -ATOM 1141 C SER B 546 -53.663 17.595 159.927 1.00109.30 A C -ATOM 1142 O SER B 546 -54.024 18.765 160.092 1.00108.94 A O -ATOM 1143 CB SER B 546 -52.116 17.044 161.812 1.00 99.44 A C -ATOM 1144 OG SER B 546 -51.059 16.279 161.261 1.00 94.40 A O -ATOM 1145 N LEU B 547 -53.446 17.079 158.714 1.00109.06 A N -ATOM 1146 CA LEU B 547 -53.735 17.867 157.520 1.00101.73 A C -ATOM 1147 C LEU B 547 -55.228 18.156 157.413 1.00106.52 A C -ATOM 1148 O LEU B 547 -55.631 19.236 156.967 1.00109.59 A O -ATOM 1149 CB LEU B 547 -53.239 17.132 156.272 1.00101.01 A C -ATOM 1150 CG LEU B 547 -52.727 17.924 155.060 1.00104.50 A C -ATOM 1151 CD1 LEU B 547 -52.277 16.971 153.964 1.00108.22 A C -ATOM 1152 CD2 LEU B 547 -53.754 18.900 154.508 1.00 95.06 A C -ATOM 1153 N VAL B 548 -56.061 17.202 157.834 1.00105.36 A N -ATOM 1154 CA VAL B 548 -57.507 17.355 157.700 1.00109.93 A C -ATOM 1155 C VAL B 548 -58.002 18.539 158.521 1.00119.00 A C -ATOM 1156 O VAL B 548 -58.907 19.270 158.099 1.00119.99 A O -ATOM 1157 CB VAL B 548 -58.214 16.047 158.098 1.00115.77 A C -ATOM 1158 CG1 VAL B 548 -59.701 16.142 157.822 1.00110.48 A C -ATOM 1159 CG2 VAL B 548 -57.602 14.874 157.350 1.00109.42 A C -ATOM 1160 N GLN B 549 -57.414 18.757 159.701 1.00122.03 A N -ATOM 1161 CA GLN B 549 -57.801 19.904 160.516 1.00125.44 A C -ATOM 1162 C GLN B 549 -57.429 21.228 159.859 1.00128.85 A C -ATOM 1163 O GLN B 549 -58.032 22.257 160.183 1.00130.66 A O -ATOM 1164 CB GLN B 549 -57.160 19.811 161.903 1.00127.96 A C -ATOM 1165 CG GLN B 549 -55.815 20.511 162.023 1.00126.02 A C -ATOM 1166 CD GLN B 549 -55.089 20.172 163.310 1.00133.97 A C -ATOM 1167 NE2 GLN B 549 -54.023 20.911 163.600 1.00125.12 A N -ATOM 1168 OE1 GLN B 549 -55.478 19.255 164.034 1.00132.45 A O -ATOM 1169 N GLU B 550 -56.459 21.223 158.942 1.00120.65 A N -ATOM 1170 CA GLU B 550 -56.084 22.444 158.239 1.00121.66 A C -ATOM 1171 C GLU B 550 -57.072 22.773 157.128 1.00124.69 A C -ATOM 1172 O GLU B 550 -57.408 23.944 156.919 1.00124.10 A O -ATOM 1173 CB GLU B 550 -54.669 22.305 157.671 1.00124.15 A C -ATOM 1174 CG GLU B 550 -54.308 23.322 156.595 1.00129.09 A C -ATOM 1175 CD GLU B 550 -54.196 24.738 157.129 1.00131.73 A C -ATOM 1176 OE1 GLU B 550 -54.030 24.906 158.356 1.00125.50 A O -ATOM 1177 OE2 GLU B 550 -54.273 25.686 156.319 1.00134.72 A O -ATOM 1178 N MET B 551 -57.554 21.754 156.414 1.00117.87 A N -ATOM 1179 CA MET B 551 -58.421 21.996 155.267 1.00118.67 A C -ATOM 1180 C MET B 551 -59.850 22.319 155.691 1.00119.34 A C -ATOM 1181 O MET B 551 -60.519 23.130 155.041 1.00123.68 A O -ATOM 1182 CB MET B 551 -58.397 20.788 154.331 1.00119.57 A C -ATOM 1183 CG MET B 551 -57.043 20.553 153.681 1.00116.04 A C -ATOM 1184 SD MET B 551 -56.376 22.062 152.952 1.00135.99 A S -ATOM 1185 CE MET B 551 -54.893 21.443 152.163 1.00122.19 A C -ATOM 1186 N VAL B 552 -60.336 21.699 156.769 1.00119.59 A N -ATOM 1187 CA VAL B 552 -61.688 21.994 157.240 1.00125.05 A C -ATOM 1188 C VAL B 552 -61.793 23.449 157.680 1.00130.40 A C -ATOM 1189 O VAL B 552 -62.785 24.130 157.395 1.00125.94 A O -ATOM 1190 CB VAL B 552 -62.087 21.028 158.371 1.00124.30 A C -ATOM 1191 CG1 VAL B 552 -63.465 21.381 158.910 1.00117.85 A C -ATOM 1192 CG2 VAL B 552 -62.066 19.593 157.874 1.00115.94 A C -ATOM 1193 N GLY B 553 -60.768 23.951 158.370 1.00131.35 A N -ATOM 1194 CA GLY B 553 -60.791 25.339 158.800 1.00133.24 A C -ATOM 1195 C GLY B 553 -60.548 26.311 157.660 1.00136.82 A C -ATOM 1196 O GLY B 553 -61.196 27.358 157.578 1.00134.83 A O -ATOM 1197 N SER B 554 -59.613 25.980 156.767 1.00137.59 A N -ATOM 1198 CA SER B 554 -59.312 26.865 155.645 1.00132.87 A C -ATOM 1199 C SER B 554 -60.482 26.935 154.671 1.00128.54 A C -ATOM 1200 O SER B 554 -60.945 28.026 154.319 1.00127.05 A O -ATOM 1201 CB SER B 554 -58.042 26.399 154.933 1.00132.96 A C -ATOM 1202 OG SER B 554 -57.728 27.249 153.843 1.00144.38 A O -ATOM 1203 N PHE B 555 -60.975 25.777 154.224 1.00126.52 A N -ATOM 1204 CA PHE B 555 -62.130 25.758 153.335 1.00125.77 A C -ATOM 1205 C PHE B 555 -63.395 26.246 154.025 1.00127.51 A C -ATOM 1206 O PHE B 555 -64.356 26.611 153.341 1.00127.91 A O -ATOM 1207 CB PHE B 555 -62.356 24.348 152.783 1.00121.53 A C -ATOM 1208 CG PHE B 555 -61.210 23.824 151.964 1.00122.56 A C -ATOM 1209 CD1 PHE B 555 -60.434 24.681 151.202 1.00124.74 A C -ATOM 1210 CD2 PHE B 555 -60.910 22.471 151.958 1.00117.70 A C -ATOM 1211 CE1 PHE B 555 -59.380 24.199 150.448 1.00121.37 A C -ATOM 1212 CE2 PHE B 555 -59.857 21.983 151.207 1.00116.47 A C -ATOM 1213 CZ PHE B 555 -59.091 22.848 150.451 1.00115.44 A C -ATOM 1214 N GLY B 556 -63.419 26.260 155.359 1.00126.59 A N -ATOM 1215 CA GLY B 556 -64.604 26.727 156.060 1.00134.27 A C -ATOM 1216 C GLY B 556 -64.843 28.213 155.872 1.00139.38 A C -ATOM 1217 O GLY B 556 -65.931 28.634 155.469 1.00133.77 A O -ATOM 1218 N LYS B 557 -63.825 29.029 156.156 1.00138.78 A N -ATOM 1219 CA LYS B 557 -63.981 30.474 156.031 1.00140.37 A C -ATOM 1220 C LYS B 557 -64.045 30.914 154.574 1.00138.81 A C -ATOM 1221 O LYS B 557 -64.752 31.875 154.250 1.00141.67 A O -ATOM 1222 CB LYS B 557 -62.838 31.187 156.752 1.00134.06 A C -ATOM 1223 CG LYS B 557 -61.471 30.560 156.521 1.00131.95 A C -ATOM 1224 CD LYS B 557 -60.392 31.278 157.315 1.00137.34 A C -ATOM 1225 CE LYS B 557 -59.083 30.505 157.298 1.00135.18 A C -ATOM 1226 NZ LYS B 557 -58.577 30.295 155.913 1.00128.38 A N -ATOM 1227 N ARG B 558 -63.326 30.229 153.687 1.00132.01 A N -ATOM 1228 CA ARG B 558 -63.266 30.620 152.284 1.00130.62 A C -ATOM 1229 C ARG B 558 -64.421 30.068 151.457 1.00130.68 A C -ATOM 1230 O ARG B 558 -64.458 30.306 150.245 1.00134.74 A O -ATOM 1231 CB ARG B 558 -61.932 30.175 151.677 1.00132.98 A C -ATOM 1232 CG ARG B 558 -60.717 30.673 152.445 1.00135.76 A C -ATOM 1233 CD ARG B 558 -59.417 30.178 151.833 1.00131.64 A C -ATOM 1234 NE ARG B 558 -59.142 30.801 150.542 1.00134.54 A N -ATOM 1235 CZ ARG B 558 -57.998 30.667 149.878 1.00140.71 A C -ATOM 1236 NH1 ARG B 558 -57.833 31.270 148.709 1.00136.17 A N -ATOM 1237 NH2 ARG B 558 -57.019 29.929 150.383 1.00138.83 A N -ATOM 1238 N LEU B 559 -65.358 29.343 152.071 1.00133.73 A N -ATOM 1239 CA LEU B 559 -66.526 28.840 151.361 1.00135.96 A C -ATOM 1240 C LEU B 559 -67.841 29.058 152.095 1.00142.11 A C -ATOM 1241 O LEU B 559 -68.896 28.781 151.514 1.00140.94 A O -ATOM 1242 CB LEU B 559 -66.375 27.340 151.061 1.00138.03 A C -ATOM 1243 CG LEU B 559 -65.293 26.947 150.053 1.00137.04 A C -ATOM 1244 CD1 LEU B 559 -65.203 25.434 149.932 1.00133.38 A C -ATOM 1245 CD2 LEU B 559 -65.570 27.583 148.700 1.00133.78 A C -ATOM 1246 N ALA B 560 -67.820 29.540 153.340 1.00143.67 A N -ATOM 1247 CA ALA B 560 -69.056 29.831 154.057 1.00140.03 A C -ATOM 1248 C ALA B 560 -69.839 30.983 153.443 1.00138.12 A C -ATOM 1249 O ALA B 560 -71.019 31.146 153.768 1.00132.39 A O -ATOM 1250 CB ALA B 560 -68.755 30.140 155.524 1.00132.66 A C -ATOM 1251 N THR B 561 -69.218 31.776 152.567 1.00139.96 A N -ATOM 1252 CA THR B 561 -69.922 32.870 151.909 1.00131.62 A C -ATOM 1253 C THR B 561 -71.006 32.376 150.961 1.00136.36 A C -ATOM 1254 O THR B 561 -71.903 33.150 150.610 1.00141.97 A O -ATOM 1255 CB THR B 561 -68.928 33.750 151.148 1.00132.38 A C -ATOM 1256 CG2 THR B 561 -67.914 34.357 152.104 1.00136.94 A C -ATOM 1257 OG1 THR B 561 -68.238 32.958 150.172 1.00137.85 A O -ATOM 1258 N TYR B 562 -70.944 31.115 150.537 1.00140.83 A N -ATOM 1259 CA TYR B 562 -71.950 30.529 149.662 1.00146.72 A C -ATOM 1260 C TYR B 562 -72.975 29.692 150.414 1.00148.68 A C -ATOM 1261 O TYR B 562 -73.839 29.079 149.779 1.00155.40 A O -ATOM 1262 CB TYR B 562 -71.283 29.660 148.590 1.00141.58 A C -ATOM 1263 CG TYR B 562 -70.106 30.303 147.893 1.00139.64 A C -ATOM 1264 CD1 TYR B 562 -70.294 31.144 146.804 1.00137.20 A C -ATOM 1265 CD2 TYR B 562 -68.805 30.058 148.315 1.00138.90 A C -ATOM 1266 CE1 TYR B 562 -69.222 31.729 146.160 1.00135.20 A C -ATOM 1267 CE2 TYR B 562 -67.727 30.639 147.677 1.00139.01 A C -ATOM 1268 CZ TYR B 562 -67.941 31.473 146.600 1.00141.49 A C -ATOM 1269 OH TYR B 562 -66.871 32.053 145.960 1.00151.20 A O -ATOM 1270 N GLY B 563 -72.905 29.650 151.742 1.00141.78 A N -ATOM 1271 CA GLY B 563 -73.739 28.752 152.511 1.00136.69 A C -ATOM 1272 C GLY B 563 -73.275 27.315 152.523 1.00130.00 A C -ATOM 1273 O GLY B 563 -74.054 26.431 152.895 1.00131.76 A O -ATOM 1274 N ILE B 564 -72.033 27.054 152.124 1.00130.71 A N -ATOM 1275 CA ILE B 564 -71.496 25.699 152.083 1.00129.07 A C -ATOM 1276 C ILE B 564 -71.013 25.309 153.473 1.00128.62 A C -ATOM 1277 O ILE B 564 -70.388 26.109 154.181 1.00131.06 A O -ATOM 1278 CB ILE B 564 -70.367 25.602 151.038 1.00127.54 A C -ATOM 1279 CG1 ILE B 564 -70.911 25.093 149.699 1.00128.77 A C -ATOM 1280 CG2 ILE B 564 -69.226 24.720 151.531 1.00122.83 A C -ATOM 1281 CD1 ILE B 564 -71.892 26.031 149.032 1.00135.88 A C -ATOM 1282 N THR B 565 -71.311 24.075 153.873 1.00126.48 A N -ATOM 1283 CA THR B 565 -70.895 23.536 155.163 1.00129.63 A C -ATOM 1284 C THR B 565 -69.898 22.410 154.914 1.00126.75 A C -ATOM 1285 O THR B 565 -70.256 21.369 154.355 1.00133.94 A O -ATOM 1286 CB THR B 565 -72.096 23.037 155.964 1.00130.82 A C -ATOM 1287 CG2 THR B 565 -71.656 22.540 157.334 1.00132.11 A C -ATOM 1288 OG1 THR B 565 -73.040 24.103 156.128 1.00132.09 A O -ATOM 1289 N VAL B 566 -68.650 22.624 155.321 1.00119.50 A N -ATOM 1290 CA VAL B 566 -67.595 21.625 155.205 1.00116.06 A C -ATOM 1291 C VAL B 566 -67.360 21.010 156.577 1.00112.63 A C -ATOM 1292 O VAL B 566 -67.219 21.729 157.574 1.00118.05 A O -ATOM 1293 CB VAL B 566 -66.303 22.241 154.639 1.00114.90 A C -ATOM 1294 CG1 VAL B 566 -65.985 23.544 155.342 1.00124.34 A C -ATOM 1295 CG2 VAL B 566 -65.142 21.270 154.781 1.00111.53 A C -ATOM 1296 N ALA B 567 -67.331 19.683 156.634 1.00112.35 A N -ATOM 1297 CA ALA B 567 -67.151 18.971 157.892 1.00113.71 A C -ATOM 1298 C ALA B 567 -66.051 17.928 157.715 1.00100.45 A C -ATOM 1299 O ALA B 567 -65.219 17.999 156.802 1.00103.34 A O -ATOM 1300 CB ALA B 567 -68.475 18.352 158.356 1.00131.13 A C -ATOM 1301 N GLU B 568 -66.045 16.932 158.599 1.00 98.82 A N -ATOM 1302 CA GLU B 568 -64.997 15.915 158.609 1.00110.30 A C -ATOM 1303 C GLU B 568 -65.496 14.734 159.429 1.00128.16 A C -ATOM 1304 O GLU B 568 -65.670 14.859 160.645 1.00147.11 A O -ATOM 1305 CB GLU B 568 -63.705 16.480 159.189 1.00121.25 A C -ATOM 1306 CG GLU B 568 -62.700 15.428 159.627 1.00128.34 A C -ATOM 1307 CD GLU B 568 -61.742 15.946 160.684 1.00132.23 A C -ATOM 1308 OE1 GLU B 568 -62.057 16.975 161.317 1.00133.55 A O -ATOM 1309 OE2 GLU B 568 -60.675 15.327 160.880 1.00130.21 A O -ATOM 1310 N LEU B 569 -65.732 13.603 158.772 1.00125.91 A N -ATOM 1311 CA LEU B 569 -66.096 12.366 159.451 1.00139.46 A C -ATOM 1312 C LEU B 569 -64.892 11.433 159.421 1.00139.92 A C -ATOM 1313 O LEU B 569 -64.451 11.011 158.345 1.00131.52 A O -ATOM 1314 CB LEU B 569 -67.334 11.717 158.822 1.00137.89 A C -ATOM 1315 CG LEU B 569 -67.346 10.999 157.467 1.00135.73 A C -ATOM 1316 CD1 LEU B 569 -68.710 10.373 157.221 1.00147.79 A C -ATOM 1317 CD2 LEU B 569 -66.980 11.934 156.327 1.00125.05 A C -ATOM 1318 N THR B 570 -64.347 11.140 160.598 1.00146.12 A N -ATOM 1319 CA THR B 570 -63.155 10.313 160.727 1.00144.08 A C -ATOM 1320 C THR B 570 -62.967 9.972 162.198 1.00145.34 A C -ATOM 1321 O THR B 570 -63.680 10.476 163.069 1.00149.01 A O -ATOM 1322 CB THR B 570 -61.914 11.018 160.180 1.00141.17 A C -ATOM 1323 CG2 THR B 570 -61.583 12.226 161.040 1.00139.41 A C -ATOM 1324 OG1 THR B 570 -60.806 10.109 160.190 1.00136.76 A O -ATOM 1325 N GLY B 571 -61.986 9.114 162.464 1.00148.05 A N -ATOM 1326 CA GLY B 571 -61.656 8.749 163.826 1.00156.62 A C -ATOM 1327 C GLY B 571 -62.074 7.342 164.197 1.00164.36 A C -ATOM 1328 O GLY B 571 -61.727 6.380 163.505 1.00160.09 A O -ATOM 1329 N ASP B 572 -62.826 7.211 165.291 1.00169.56 A N -ATOM 1330 CA ASP B 572 -63.242 5.912 165.803 1.00169.92 A C -ATOM 1331 C ASP B 572 -64.754 5.842 165.988 1.00176.19 A C -ATOM 1332 O ASP B 572 -65.247 5.080 166.824 1.00173.80 A O -ATOM 1333 CB ASP B 572 -62.528 5.592 167.116 1.00169.26 A C -ATOM 1334 CG ASP B 572 -62.605 6.732 168.113 1.00166.88 A C -ATOM 1335 OD1 ASP B 572 -62.663 7.901 167.678 1.00165.88 A O -ATOM 1336 OD2 ASP B 572 -62.608 6.459 169.332 1.00165.36 A O -ATOM 1337 N HIS B 573 -65.503 6.627 165.221 1.00181.79 A N -ATOM 1338 CA HIS B 573 -66.957 6.595 165.269 1.00181.21 A C -ATOM 1339 C HIS B 573 -67.508 5.715 164.149 1.00178.83 A C -ATOM 1340 O HIS B 573 -66.782 5.267 163.258 1.00178.57 A O -ATOM 1341 CB HIS B 573 -67.539 8.012 165.190 1.00177.00 A C -ATOM 1342 CG HIS B 573 -67.077 8.800 164.003 1.00171.96 A C -ATOM 1343 CD2 HIS B 573 -66.521 8.412 162.830 1.00167.87 A C -ATOM 1344 ND1 HIS B 573 -67.173 10.174 163.943 1.00163.32 A N -ATOM 1345 CE1 HIS B 573 -66.697 10.598 162.786 1.00155.48 A C -ATOM 1346 NE2 HIS B 573 -66.294 9.548 162.093 1.00161.44 A N -ATOM 1347 N GLN B 574 -68.812 5.474 164.205 1.00173.68 A N -ATOM 1348 CA GLN B 574 -69.479 4.542 163.293 1.00180.30 A C -ATOM 1349 C GLN B 574 -70.172 5.268 162.146 1.00182.06 A C -ATOM 1350 O GLN B 574 -71.334 5.000 161.838 1.00180.22 A O -ATOM 1351 CB GLN B 574 -70.469 3.678 164.065 1.00177.81 A C -ATOM 1352 CG GLN B 574 -70.017 2.241 164.258 1.00172.34 A C -ATOM 1353 CD GLN B 574 -68.665 2.143 164.936 1.00174.95 A C -ATOM 1354 NE2 GLN B 574 -68.591 2.605 166.179 1.00176.14 A N -ATOM 1355 OE1 GLN B 574 -67.697 1.659 164.349 1.00171.95 A O -ATOM 1356 N LEU B 575 -69.459 6.189 161.499 1.00181.87 A N -ATOM 1357 CA LEU B 575 -69.955 6.927 160.337 1.00179.63 A C -ATOM 1358 C LEU B 575 -71.281 7.623 160.657 1.00185.42 A C -ATOM 1359 O LEU B 575 -72.342 7.297 160.125 1.00181.63 A O -ATOM 1360 CB LEU B 575 -70.099 6.002 159.122 1.00172.63 A C -ATOM 1361 CG LEU B 575 -68.820 5.452 158.484 1.00161.01 A C -ATOM 1362 CD1 LEU B 575 -67.761 6.536 158.405 1.00154.08 A C -ATOM 1363 CD2 LEU B 575 -68.293 4.225 159.219 1.00156.60 A C -ATOM 1364 N CYS B 576 -71.182 8.599 161.556 1.00186.93 A N -ATOM 1365 CA CYS B 576 -72.359 9.320 162.021 1.00183.80 A C -ATOM 1366 C CYS B 576 -72.995 10.105 160.881 1.00180.60 A C -ATOM 1367 O CYS B 576 -72.356 10.974 160.279 1.00177.21 A O -ATOM 1368 CB CYS B 576 -71.978 10.254 163.170 1.00181.12 A C -ATOM 1369 SG CYS B 576 -70.469 11.210 162.890 1.00202.01 A S -ATOM 1370 N LYS B 577 -74.256 9.794 160.584 1.00176.78 A N -ATOM 1371 CA LYS B 577 -75.005 10.462 159.529 1.00169.04 A C -ATOM 1372 C LYS B 577 -75.944 11.535 160.064 1.00166.67 A C -ATOM 1373 O LYS B 577 -76.802 12.020 159.320 1.00158.04 A O -ATOM 1374 CB LYS B 577 -75.796 9.438 158.712 1.00171.77 A C -ATOM 1375 CG LYS B 577 -74.961 8.288 158.178 1.00175.11 A C -ATOM 1376 CD LYS B 577 -75.779 7.393 157.262 1.00172.82 A C -ATOM 1377 CE LYS B 577 -75.044 6.101 156.950 1.00161.50 A C -ATOM 1378 NZ LYS B 577 -74.813 5.281 158.171 1.00173.85 A N -ATOM 1379 N GLU B 578 -75.805 11.914 161.333 1.00174.03 A N -ATOM 1380 CA GLU B 578 -76.632 12.961 161.919 1.00172.33 A C -ATOM 1381 C GLU B 578 -76.147 14.361 161.571 1.00176.03 A C -ATOM 1382 O GLU B 578 -76.776 15.339 161.991 1.00177.42 A O -ATOM 1383 CB GLU B 578 -76.685 12.801 163.440 1.00167.65 A C -ATOM 1384 CG GLU B 578 -75.333 12.548 164.087 1.00171.57 A C -ATOM 1385 CD GLU B 578 -75.103 11.083 164.403 1.00175.72 A C -ATOM 1386 OE1 GLU B 578 -74.435 10.790 165.417 1.00176.90 A O -ATOM 1387 OE2 GLU B 578 -75.588 10.225 163.636 1.00177.87 A O -ATOM 1388 N GLU B 579 -75.053 14.481 160.821 1.00176.63 A N -ATOM 1389 CA GLU B 579 -74.502 15.781 160.461 1.00177.46 A C -ATOM 1390 C GLU B 579 -73.630 15.647 159.219 1.00169.17 A C -ATOM 1391 O GLU B 579 -72.479 16.095 159.208 1.00174.30 A O -ATOM 1392 CB GLU B 579 -73.704 16.364 161.630 1.00181.28 A C -ATOM 1393 CG GLU B 579 -73.684 17.884 161.689 1.00187.28 A C -ATOM 1394 CD GLU B 579 -72.389 18.473 161.164 1.00193.30 A C -ATOM 1395 OE1 GLU B 579 -72.441 19.523 160.490 1.00196.79 A O -ATOM 1396 OE2 GLU B 579 -71.318 17.886 161.427 1.00188.12 A O -ATOM 1397 N ILE B 580 -74.170 15.024 158.172 1.00157.74 A N -ATOM 1398 CA ILE B 580 -73.424 14.792 156.940 1.00153.89 A C -ATOM 1399 C ILE B 580 -74.268 15.229 155.750 1.00149.82 A C -ATOM 1400 O ILE B 580 -73.759 15.847 154.807 1.00148.77 A O -ATOM 1401 CB ILE B 580 -73.004 13.316 156.815 1.00151.63 A C -ATOM 1402 CG1 ILE B 580 -71.748 13.048 157.647 1.00155.07 A C -ATOM 1403 CG2 ILE B 580 -72.758 12.948 155.362 1.00141.86 A C -ATOM 1404 CD1 ILE B 580 -70.495 13.681 157.081 1.00146.45 A C -ATOM 1405 N SER B 581 -75.568 14.920 155.790 1.00149.42 A N -ATOM 1406 CA SER B 581 -76.464 15.321 154.710 1.00143.78 A C -ATOM 1407 C SER B 581 -76.504 16.832 154.526 1.00143.92 A C -ATOM 1408 O SER B 581 -76.866 17.305 153.443 1.00147.67 A O -ATOM 1409 CB SER B 581 -77.874 14.789 154.970 1.00147.26 A C -ATOM 1410 OG SER B 581 -78.746 15.113 153.901 1.00146.89 A O -ATOM 1411 N ALA B 582 -76.142 17.598 155.556 1.00139.24 A N -ATOM 1412 CA ALA B 582 -76.023 19.045 155.462 1.00141.75 A C -ATOM 1413 C ALA B 582 -74.581 19.493 155.251 1.00141.49 A C -ATOM 1414 O ALA B 582 -74.253 20.653 155.520 1.00140.32 A O -ATOM 1415 CB ALA B 582 -76.607 19.706 156.711 1.00148.89 A C -ATOM 1416 N THR B 583 -73.715 18.598 154.781 1.00144.50 A N -ATOM 1417 CA THR B 583 -72.318 18.908 154.517 1.00139.93 A C -ATOM 1418 C THR B 583 -72.031 18.732 153.033 1.00126.79 A C -ATOM 1419 O THR B 583 -72.553 17.813 152.394 1.00118.98 A O -ATOM 1420 CB THR B 583 -71.381 18.019 155.340 1.00136.27 A C -ATOM 1421 CG2 THR B 583 -71.717 18.128 156.816 1.00141.12 A C -ATOM 1422 OG1 THR B 583 -71.523 16.655 154.924 1.00142.45 A O -ATOM 1423 N GLN B 584 -71.197 19.617 152.489 1.00125.98 A N -ATOM 1424 CA GLN B 584 -70.924 19.647 151.058 1.00119.65 A C -ATOM 1425 C GLN B 584 -69.496 19.274 150.696 1.00109.24 A C -ATOM 1426 O GLN B 584 -69.270 18.749 149.605 1.00108.70 A O -ATOM 1427 CB GLN B 584 -71.234 21.037 150.487 1.00122.48 A C -ATOM 1428 CG GLN B 584 -72.285 21.817 151.269 1.00125.26 A C -ATOM 1429 CD GLN B 584 -73.604 21.074 151.395 1.00129.74 A C -ATOM 1430 NE2 GLN B 584 -74.321 21.326 152.484 1.00134.71 A N -ATOM 1431 OE1 GLN B 584 -73.970 20.278 150.529 1.00129.27 A O -ATOM 1432 N ILE B 585 -68.531 19.535 151.573 1.00106.82 A N -ATOM 1433 CA ILE B 585 -67.140 19.155 151.355 1.00105.00 A C -ATOM 1434 C ILE B 585 -66.724 18.248 152.504 1.00103.70 A C -ATOM 1435 O ILE B 585 -66.694 18.678 153.664 1.00111.89 A O -ATOM 1436 CB ILE B 585 -66.210 20.375 151.250 1.00103.12 A C -ATOM 1437 CG1 ILE B 585 -66.376 21.073 149.896 1.00101.82 A C -ATOM 1438 CG2 ILE B 585 -64.760 19.953 151.429 1.00100.94 A C -ATOM 1439 CD1 ILE B 585 -67.538 22.037 149.821 1.00102.41 A C -ATOM 1440 N ILE B 586 -66.416 16.995 152.184 1.00 97.24 A N -ATOM 1441 CA ILE B 586 -65.961 16.016 153.165 1.00 97.06 A C -ATOM 1442 C ILE B 586 -64.443 15.943 153.096 1.00100.55 A C -ATOM 1443 O ILE B 586 -63.870 15.769 152.013 1.00106.09 A O -ATOM 1444 CB ILE B 586 -66.597 14.636 152.918 1.00 95.85 A C -ATOM 1445 CG1 ILE B 586 -67.948 14.522 153.630 1.00 93.95 A C -ATOM 1446 CG2 ILE B 586 -65.662 13.518 153.360 1.00 95.24 A C -ATOM 1447 CD1 ILE B 586 -69.067 15.302 152.971 1.00110.44 A C -ATOM 1448 N VAL B 587 -63.791 16.094 154.245 1.00 94.51 A N -ATOM 1449 CA VAL B 587 -62.339 16.024 154.347 1.00 90.55 A C -ATOM 1450 C VAL B 587 -61.998 14.856 155.260 1.00 96.98 A C -ATOM 1451 O VAL B 587 -62.454 14.807 156.409 1.00105.12 A O -ATOM 1452 CB VAL B 587 -61.736 17.335 154.877 1.00 95.03 A C -ATOM 1453 CG1 VAL B 587 -60.264 17.427 154.507 1.00102.32 A C -ATOM 1454 CG2 VAL B 587 -62.506 18.531 154.336 1.00 95.25 A C -ATOM 1455 N CYS B 588 -61.203 13.919 154.751 1.00 94.05 A N -ATOM 1456 CA CYS B 588 -60.867 12.710 155.492 1.00 95.64 A C -ATOM 1457 C CYS B 588 -59.630 12.081 154.863 1.00 94.99 A C -ATOM 1458 O CYS B 588 -59.111 12.557 153.850 1.00 92.70 A O -ATOM 1459 CB CYS B 588 -62.044 11.733 155.510 1.00100.10 A C -ATOM 1460 SG CYS B 588 -62.538 11.164 153.870 1.00104.00 A S -ATOM 1461 N THR B 589 -59.164 10.996 155.476 1.00 90.96 A N -ATOM 1462 CA THR B 589 -58.000 10.256 155.020 1.00 88.06 A C -ATOM 1463 C THR B 589 -58.392 9.244 153.952 1.00 92.25 A C -ATOM 1464 O THR B 589 -59.576 8.935 153.780 1.00 83.79 A O -ATOM 1465 CB THR B 589 -57.336 9.546 156.200 1.00 85.09 A C -ATOM 1466 CG2 THR B 589 -56.876 10.554 157.237 1.00 95.55 A C -ATOM 1467 OG1 THR B 589 -58.264 8.633 156.798 1.00 95.52 A O -ATOM 1468 N PRO B 590 -57.418 8.723 153.193 1.00 92.21 A N -ATOM 1469 CA PRO B 590 -57.750 7.652 152.236 1.00 83.85 A C -ATOM 1470 C PRO B 590 -58.418 6.458 152.892 1.00 81.20 A C -ATOM 1471 O PRO B 590 -59.441 5.971 152.395 1.00 90.16 A O -ATOM 1472 CB PRO B 590 -56.385 7.289 151.636 1.00 74.10 A C -ATOM 1473 CG PRO B 590 -55.572 8.518 151.779 1.00 77.39 A C -ATOM 1474 CD PRO B 590 -56.021 9.174 153.052 1.00 86.83 A C -ATOM 1475 N GLU B 591 -57.869 5.976 154.010 1.00 80.70 A N -ATOM 1476 CA GLU B 591 -58.456 4.824 154.687 1.00 85.14 A C -ATOM 1477 C GLU B 591 -59.851 5.131 155.211 1.00 89.62 A C -ATOM 1478 O GLU B 591 -60.684 4.224 155.322 1.00 90.20 A O -ATOM 1479 CB GLU B 591 -57.551 4.364 155.831 1.00 78.64 A C -ATOM 1480 CG GLU B 591 -56.164 3.905 155.400 1.00 76.75 A C -ATOM 1481 CD GLU B 591 -55.205 5.058 155.172 1.00 77.84 A C -ATOM 1482 OE1 GLU B 591 -55.607 6.222 155.385 1.00 69.93 A O -ATOM 1483 OE2 GLU B 591 -54.049 4.800 154.778 1.00 75.09 A O -ATOM 1484 N LYS B 592 -60.130 6.394 155.536 1.00 91.09 A N -ATOM 1485 CA LYS B 592 -61.450 6.745 156.046 1.00 93.59 A C -ATOM 1486 C LYS B 592 -62.484 6.775 154.928 1.00 90.07 A C -ATOM 1487 O LYS B 592 -63.555 6.169 155.049 1.00 92.80 A O -ATOM 1488 CB LYS B 592 -61.403 8.090 156.769 1.00106.32 A C -ATOM 1489 CG LYS B 592 -62.643 8.358 157.597 1.00112.42 A C -ATOM 1490 CD LYS B 592 -62.772 7.332 158.711 1.00116.63 A C -ATOM 1491 CE LYS B 592 -64.228 7.052 159.034 1.00123.17 A C -ATOM 1492 NZ LYS B 592 -65.051 8.290 158.987 1.00138.66 A N -ATOM 1493 N TRP B 593 -62.188 7.479 153.833 1.00 87.83 A N -ATOM 1494 CA TRP B 593 -63.085 7.449 152.684 1.00 87.40 A C -ATOM 1495 C TRP B 593 -63.151 6.063 152.060 1.00 80.35 A C -ATOM 1496 O TRP B 593 -64.143 5.737 151.399 1.00 80.73 A O -ATOM 1497 CB TRP B 593 -62.656 8.476 151.635 1.00 96.68 A C -ATOM 1498 CG TRP B 593 -63.591 8.546 150.464 1.00 93.39 A C -ATOM 1499 CD1 TRP B 593 -63.310 8.219 149.170 1.00 85.84 A C -ATOM 1500 CD2 TRP B 593 -64.964 8.956 150.486 1.00 87.98 A C -ATOM 1501 CE2 TRP B 593 -65.450 8.858 149.167 1.00 82.04 A C -ATOM 1502 CE3 TRP B 593 -65.829 9.400 151.491 1.00 89.77 A C -ATOM 1503 NE1 TRP B 593 -64.421 8.406 148.384 1.00 86.29 A N -ATOM 1504 CZ2 TRP B 593 -66.760 9.187 148.828 1.00 88.72 A C -ATOM 1505 CZ3 TRP B 593 -67.129 9.726 151.152 1.00 94.12 A C -ATOM 1506 CH2 TRP B 593 -67.582 9.617 149.832 1.00 96.59 A C -ATOM 1507 N ASP B 594 -62.116 5.243 152.251 1.00 83.31 A N -ATOM 1508 CA ASP B 594 -62.197 3.851 151.825 1.00 82.43 A C -ATOM 1509 C ASP B 594 -63.104 3.053 152.752 1.00 85.63 A C -ATOM 1510 O ASP B 594 -63.836 2.168 152.298 1.00 84.22 A O -ATOM 1511 CB ASP B 594 -60.798 3.236 151.765 1.00 89.75 A C -ATOM 1512 CG ASP B 594 -60.827 1.725 151.659 1.00 95.66 A C -ATOM 1513 OD1 ASP B 594 -61.514 1.203 150.757 1.00 85.53 A O -ATOM 1514 OD2 ASP B 594 -60.157 1.059 152.475 1.00109.57 A O -ATOM 1515 N ILE B 595 -63.071 3.358 154.053 1.00 98.18 A N -ATOM 1516 CA ILE B 595 -64.012 2.754 154.996 1.00 99.43 A C -ATOM 1517 C ILE B 595 -65.445 3.087 154.603 1.00 90.59 A C -ATOM 1518 O ILE B 595 -66.350 2.251 154.727 1.00 86.40 A O -ATOM 1519 CB ILE B 595 -63.692 3.211 156.433 1.00 97.71 A C -ATOM 1520 CG1 ILE B 595 -62.603 2.330 157.044 1.00100.65 A C -ATOM 1521 CG2 ILE B 595 -64.940 3.197 157.309 1.00106.59 A C -ATOM 1522 CD1 ILE B 595 -63.101 0.966 157.451 1.00 99.03 A C -ATOM 1523 N ILE B 596 -65.671 4.308 154.120 1.00 89.40 A N -ATOM 1524 CA ILE B 596 -66.975 4.740 153.630 1.00 84.24 A C -ATOM 1525 C ILE B 596 -67.462 3.771 152.561 1.00 89.41 A C -ATOM 1526 O ILE B 596 -68.394 2.993 152.789 1.00 86.45 A O -ATOM 1527 CB ILE B 596 -66.909 6.175 153.077 1.00 98.94 A C -ATOM 1528 CG1 ILE B 596 -66.567 7.167 154.191 1.00100.71 A C -ATOM 1529 CG2 ILE B 596 -68.214 6.540 152.388 1.00 94.17 A C -ATOM 1530 CD1 ILE B 596 -67.756 7.612 154.999 1.00112.44 A C -ATOM 1531 N THR B 597 -66.817 3.794 151.397 1.00 93.80 A N -ATOM 1532 CA THR B 597 -67.172 2.946 150.261 1.00 79.80 A C -ATOM 1533 C THR B 597 -66.878 1.468 150.498 1.00 87.15 A C -ATOM 1534 O THR B 597 -66.955 0.672 149.553 1.00 87.59 A O -ATOM 1535 CB THR B 597 -66.436 3.429 149.012 1.00 80.42 A C -ATOM 1536 CG2 THR B 597 -66.798 4.873 148.717 1.00 73.45 A C -ATOM 1537 OG1 THR B 597 -65.022 3.338 149.227 1.00 85.55 A O -ATOM 1538 N ARG B 598 -66.543 1.089 151.730 1.00 98.29 A N -ATOM 1539 CA ARG B 598 -66.283 -0.301 152.075 1.00105.46 A C -ATOM 1540 C ARG B 598 -67.540 -1.049 152.492 1.00105.54 A C -ATOM 1541 O ARG B 598 -67.561 -2.283 152.424 1.00100.02 A O -ATOM 1542 CB ARG B 598 -65.249 -0.365 153.204 1.00113.33 A C -ATOM 1543 CG ARG B 598 -64.214 -1.461 153.063 1.00103.72 A C -ATOM 1544 CD ARG B 598 -63.079 -1.247 154.054 1.00106.46 A C -ATOM 1545 NE ARG B 598 -61.771 -1.256 153.408 1.00104.82 A N -ATOM 1546 CZ ARG B 598 -61.141 -2.359 153.017 1.00 96.68 A C -ATOM 1547 NH1 ARG B 598 -61.694 -3.548 153.213 1.00 92.06 A N -ATOM 1548 NH2 ARG B 598 -59.953 -2.273 152.435 1.00100.12 A N -ATOM 1549 N LYS B 599 -68.580 -0.336 152.917 1.00104.54 A N -ATOM 1550 CA LYS B 599 -69.817 -0.973 153.335 1.00108.69 A C -ATOM 1551 C LYS B 599 -70.634 -1.398 152.116 1.00115.61 A C -ATOM 1552 O LYS B 599 -70.301 -1.091 150.968 1.00110.80 A O -ATOM 1553 CB LYS B 599 -70.634 -0.035 154.223 1.00110.80 A C -ATOM 1554 CG LYS B 599 -69.808 0.858 155.142 1.00108.68 A C -ATOM 1555 CD LYS B 599 -68.957 0.051 156.111 1.00103.87 A C -ATOM 1556 CE LYS B 599 -68.214 0.964 157.074 1.00126.68 A C -ATOM 1557 NZ LYS B 599 -67.037 0.293 157.692 1.00135.23 A N -ATOM 1558 N GLY B 600 -71.726 -2.115 152.382 1.00125.93 A N -ATOM 1559 CA GLY B 600 -72.547 -2.621 151.294 1.00119.78 A C -ATOM 1560 C GLY B 600 -73.299 -1.522 150.567 1.00116.81 A C -ATOM 1561 O GLY B 600 -73.227 -1.409 149.340 1.00124.65 A O -ATOM 1562 N GLY B 601 -74.028 -0.695 151.312 1.00105.64 A N -ATOM 1563 CA GLY B 601 -74.844 0.336 150.702 1.00101.30 A C -ATOM 1564 C GLY B 601 -74.442 1.750 151.058 1.00113.53 A C -ATOM 1565 O GLY B 601 -75.244 2.679 150.926 1.00116.36 A O -ATOM 1566 N GLU B 602 -73.200 1.934 151.507 1.00120.71 A N -ATOM 1567 CA GLU B 602 -72.692 3.264 151.840 1.00130.38 A C -ATOM 1568 C GLU B 602 -72.280 4.002 150.562 1.00124.82 A C -ATOM 1569 O GLU B 602 -71.133 4.404 150.366 1.00124.71 A O -ATOM 1570 CB GLU B 602 -71.538 3.156 152.828 1.00128.32 A C -ATOM 1571 CG GLU B 602 -71.120 4.473 153.478 1.00131.33 A C -ATOM 1572 CD GLU B 602 -72.261 5.173 154.190 1.00133.08 A C -ATOM 1573 OE1 GLU B 602 -72.961 5.982 153.546 1.00136.67 A O -ATOM 1574 OE2 GLU B 602 -72.455 4.914 155.396 1.00136.05 A O -ATOM 1575 N ARG B 603 -73.258 4.162 149.672 1.00120.05 A N -ATOM 1576 CA ARG B 603 -73.079 4.895 148.429 1.00133.16 A C -ATOM 1577 C ARG B 603 -73.872 6.194 148.400 1.00134.37 A C -ATOM 1578 O ARG B 603 -73.738 6.967 147.444 1.00136.62 A O -ATOM 1579 CB ARG B 603 -73.456 4.007 147.234 1.00137.61 A C -ATOM 1580 CG ARG B 603 -74.833 4.262 146.638 1.00126.52 A C -ATOM 1581 CD ARG B 603 -75.195 3.200 145.612 1.00129.18 A C -ATOM 1582 NE ARG B 603 -74.035 2.756 144.843 1.00153.29 A N -ATOM 1583 CZ ARG B 603 -73.541 3.401 143.790 1.00153.47 A C -ATOM 1584 NH1 ARG B 603 -74.104 4.527 143.374 1.00150.21 A N -ATOM 1585 NH2 ARG B 603 -72.482 2.919 143.153 1.00132.81 A N -ATOM 1586 N THR B 604 -74.679 6.458 149.434 1.00127.52 A N -ATOM 1587 CA THR B 604 -75.414 7.717 149.526 1.00127.08 A C -ATOM 1588 C THR B 604 -74.488 8.912 149.342 1.00130.38 A C -ATOM 1589 O THR B 604 -74.852 9.900 148.692 1.00126.86 A O -ATOM 1590 CB THR B 604 -76.133 7.799 150.875 1.00132.08 A C -ATOM 1591 CG2 THR B 604 -76.693 9.196 151.112 1.00132.07 A C -ATOM 1592 OG1 THR B 604 -77.207 6.850 150.906 1.00123.14 A O -ATOM 1593 N TYR B 605 -73.276 8.833 149.893 1.00133.98 A N -ATOM 1594 CA TYR B 605 -72.313 9.911 149.699 1.00135.23 A C -ATOM 1595 C TYR B 605 -71.813 9.946 148.260 1.00130.42 A C -ATOM 1596 O TYR B 605 -71.740 11.018 147.649 1.00134.28 A O -ATOM 1597 CB TYR B 605 -71.140 9.756 150.668 1.00134.81 A C -ATOM 1598 CG TYR B 605 -71.535 9.520 152.111 1.00137.26 A C -ATOM 1599 CD1 TYR B 605 -72.709 10.049 152.633 1.00142.13 A C -ATOM 1600 CD2 TYR B 605 -70.727 8.771 152.954 1.00139.11 A C -ATOM 1601 CE1 TYR B 605 -73.067 9.828 153.950 1.00152.04 A C -ATOM 1602 CE2 TYR B 605 -71.075 8.549 154.271 1.00142.17 A C -ATOM 1603 CZ TYR B 605 -72.244 9.080 154.765 1.00152.81 A C -ATOM 1604 OH TYR B 605 -72.589 8.859 156.077 1.00163.95 A O -ATOM 1605 N THR B 606 -71.483 8.781 147.694 1.00118.63 A N -ATOM 1606 CA THR B 606 -70.897 8.737 146.359 1.00126.04 A C -ATOM 1607 C THR B 606 -71.904 9.055 145.261 1.00128.09 A C -ATOM 1608 O THR B 606 -71.493 9.411 144.151 1.00132.40 A O -ATOM 1609 CB THR B 606 -70.274 7.364 146.097 1.00126.53 A C -ATOM 1610 CG2 THR B 606 -69.159 7.091 147.090 1.00118.17 A C -ATOM 1611 OG1 THR B 606 -71.276 6.349 146.224 1.00124.92 A O -ATOM 1612 N GLN B 607 -73.205 8.933 145.533 1.00122.66 A N -ATOM 1613 CA GLN B 607 -74.195 9.224 144.503 1.00128.51 A C -ATOM 1614 C GLN B 607 -74.370 10.723 144.287 1.00124.80 A C -ATOM 1615 O GLN B 607 -74.750 11.145 143.189 1.00124.15 A O -ATOM 1616 CB GLN B 607 -75.539 8.581 144.854 1.00132.92 A C -ATOM 1617 CG GLN B 607 -76.379 9.366 145.849 1.00132.89 A C -ATOM 1618 CD GLN B 607 -77.800 8.848 145.947 1.00135.52 A C -ATOM 1619 NE2 GLN B 607 -78.663 9.608 146.612 1.00139.47 A N -ATOM 1620 OE1 GLN B 607 -78.121 7.779 145.428 1.00131.68 A O -ATOM 1621 N LEU B 608 -74.095 11.535 145.307 1.00121.87 A N -ATOM 1622 CA LEU B 608 -74.189 12.983 145.198 1.00125.22 A C -ATOM 1623 C LEU B 608 -72.849 13.645 144.912 1.00118.41 A C -ATOM 1624 O LEU B 608 -72.817 14.850 144.640 1.00118.13 A O -ATOM 1625 CB LEU B 608 -74.778 13.576 146.485 1.00114.59 A C -ATOM 1626 CG LEU B 608 -76.174 13.102 146.892 1.00115.07 A C -ATOM 1627 CD1 LEU B 608 -76.600 13.757 148.197 1.00125.37 A C -ATOM 1628 CD2 LEU B 608 -77.180 13.391 145.789 1.00118.32 A C -ATOM 1629 N VAL B 609 -71.754 12.893 144.960 1.00107.85 A N -ATOM 1630 CA VAL B 609 -70.422 13.464 144.799 1.00109.99 A C -ATOM 1631 C VAL B 609 -70.126 13.638 143.315 1.00105.12 A C -ATOM 1632 O VAL B 609 -70.170 12.675 142.544 1.00 99.88 A O -ATOM 1633 CB VAL B 609 -69.360 12.586 145.475 1.00112.85 A C -ATOM 1634 CG1 VAL B 609 -67.994 12.833 144.857 1.00108.96 A C -ATOM 1635 CG2 VAL B 609 -69.323 12.870 146.960 1.00107.06 A C -ATOM 1636 N ARG B 610 -69.825 14.873 142.916 1.00104.28 A N -ATOM 1637 CA ARG B 610 -69.403 15.177 141.559 1.00105.03 A C -ATOM 1638 C ARG B 610 -67.925 15.527 141.461 1.00102.57 A C -ATOM 1639 O ARG B 610 -67.408 15.648 140.345 1.00 99.39 A O -ATOM 1640 CB ARG B 610 -70.230 16.341 140.992 1.00105.41 A C -ATOM 1641 CG ARG B 610 -71.732 16.239 141.230 1.00102.56 A C -ATOM 1642 CD ARG B 610 -72.415 15.291 140.253 1.00 98.76 A C -ATOM 1643 NE ARG B 610 -72.479 13.920 140.751 1.00105.45 A N -ATOM 1644 CZ ARG B 610 -71.922 12.877 140.145 1.00113.75 A C -ATOM 1645 NH1 ARG B 610 -71.259 13.044 139.010 1.00111.39 A N -ATOM 1646 NH2 ARG B 610 -72.032 11.665 140.673 1.00117.32 A N -ATOM 1647 N LEU B 611 -67.235 15.688 142.589 1.00 98.57 A N -ATOM 1648 CA LEU B 611 -65.843 16.117 142.593 1.00 90.87 A C -ATOM 1649 C LEU B 611 -65.122 15.501 143.781 1.00 91.29 A C -ATOM 1650 O LEU B 611 -65.601 15.595 144.915 1.00 96.76 A O -ATOM 1651 CB LEU B 611 -65.740 17.645 142.653 1.00 90.62 A C -ATOM 1652 CG LEU B 611 -64.330 18.228 142.758 1.00 92.81 A C -ATOM 1653 CD1 LEU B 611 -63.596 18.097 141.435 1.00 96.26 A C -ATOM 1654 CD2 LEU B 611 -64.377 19.679 143.212 1.00 91.18 A C -ATOM 1655 N ILE B 612 -63.976 14.876 143.518 1.00 92.27 A N -ATOM 1656 CA ILE B 612 -63.097 14.359 144.559 1.00 91.03 A C -ATOM 1657 C ILE B 612 -61.684 14.850 144.282 1.00 94.31 A C -ATOM 1658 O ILE B 612 -61.242 14.887 143.128 1.00 84.63 A O -ATOM 1659 CB ILE B 612 -63.135 12.817 144.645 1.00 84.68 A C -ATOM 1660 CG1 ILE B 612 -62.893 12.185 143.274 1.00 93.01 A C -ATOM 1661 CG2 ILE B 612 -64.455 12.343 145.219 1.00 88.56 A C -ATOM 1662 CD1 ILE B 612 -62.966 10.673 143.290 1.00101.15 A C -ATOM 1663 N ILE B 613 -60.978 15.235 145.342 1.00 93.90 A N -ATOM 1664 CA ILE B 613 -59.630 15.780 145.246 1.00 88.78 A C -ATOM 1665 C ILE B 613 -58.691 14.880 146.035 1.00 83.95 A C -ATOM 1666 O ILE B 613 -58.944 14.588 147.210 1.00 84.66 A O -ATOM 1667 CB ILE B 613 -59.568 17.229 145.760 1.00 81.37 A C -ATOM 1668 CG1 ILE B 613 -60.477 18.124 144.916 1.00 86.93 A C -ATOM 1669 CG2 ILE B 613 -58.136 17.742 145.742 1.00 78.43 A C -ATOM 1670 CD1 ILE B 613 -60.569 19.545 145.410 1.00 91.88 A C -ATOM 1671 N LEU B 614 -57.613 14.443 145.390 1.00 82.13 A N -ATOM 1672 CA LEU B 614 -56.641 13.531 145.986 1.00 77.61 A C -ATOM 1673 C LEU B 614 -55.378 14.329 146.301 1.00 89.68 A C -ATOM 1674 O LEU B 614 -54.402 14.315 145.550 1.00 96.38 A O -ATOM 1675 CB LEU B 614 -56.346 12.344 145.045 1.00 88.15 A C -ATOM 1676 CG LEU B 614 -57.391 11.230 144.914 1.00 87.04 A C -ATOM 1677 CD1 LEU B 614 -57.790 10.696 146.283 1.00 78.77 A C -ATOM 1678 CD2 LEU B 614 -58.617 11.679 144.123 1.00 82.46 A C -ATOM 1679 N ASP B 615 -55.406 15.033 147.429 1.00 98.08 A N -ATOM 1680 CA ASP B 615 -54.258 15.828 147.843 1.00 92.72 A C -ATOM 1681 C ASP B 615 -53.111 14.924 148.277 1.00 84.46 A C -ATOM 1682 O ASP B 615 -53.327 13.867 148.877 1.00 83.62 A O -ATOM 1683 CB ASP B 615 -54.645 16.770 148.981 1.00 88.86 A C -ATOM 1684 CG ASP B 615 -53.595 17.833 149.240 1.00100.35 A C -ATOM 1685 OD1 ASP B 615 -52.695 18.002 148.390 1.00 97.10 A O -ATOM 1686 OD2 ASP B 615 -53.670 18.500 150.293 1.00111.30 A O -ATOM 1687 N GLU B 616 -51.885 15.353 147.974 1.00 85.60 A N -ATOM 1688 CA GLU B 616 -50.677 14.585 148.272 1.00 93.93 A C -ATOM 1689 C GLU B 616 -50.785 13.171 147.704 1.00 89.20 A C -ATOM 1690 O GLU B 616 -50.574 12.174 148.398 1.00 85.47 A O -ATOM 1691 CB GLU B 616 -50.402 14.553 149.777 1.00 98.16 A C -ATOM 1692 CG GLU B 616 -50.391 15.916 150.454 1.00 95.62 A C -ATOM 1693 CD GLU B 616 -49.093 16.670 150.238 1.00103.03 A C -ATOM 1694 OE1 GLU B 616 -49.150 17.857 149.855 1.00104.08 A O -ATOM 1695 OE2 GLU B 616 -48.016 16.076 150.455 1.00 97.83 A O -ATOM 1696 N ILE B 617 -51.124 13.092 146.414 1.00 87.78 A N -ATOM 1697 CA ILE B 617 -51.408 11.802 145.795 1.00 86.91 A C -ATOM 1698 C ILE B 617 -50.160 10.963 145.571 1.00 78.97 A C -ATOM 1699 O ILE B 617 -50.275 9.786 145.211 1.00 77.38 A O -ATOM 1700 CB ILE B 617 -52.164 11.989 144.463 1.00 87.66 A C -ATOM 1701 CG1 ILE B 617 -53.035 10.764 144.175 1.00 93.34 A C -ATOM 1702 CG2 ILE B 617 -51.193 12.226 143.320 1.00 81.91 A C -ATOM 1703 CD1 ILE B 617 -53.674 10.773 142.812 1.00 95.36 A C -ATOM 1704 N HIS B 618 -48.966 11.518 145.792 1.00 78.80 A N -ATOM 1705 CA HIS B 618 -47.778 10.673 145.739 1.00 81.00 A C -ATOM 1706 C HIS B 618 -47.702 9.704 146.913 1.00 76.97 A C -ATOM 1707 O HIS B 618 -46.718 8.964 147.021 1.00 67.46 A O -ATOM 1708 CB HIS B 618 -46.507 11.525 145.666 1.00 83.31 A C -ATOM 1709 CG HIS B 618 -46.385 12.540 146.758 1.00 79.95 A C -ATOM 1710 CD2 HIS B 618 -45.585 12.582 147.849 1.00 68.52 A C -ATOM 1711 ND1 HIS B 618 -47.131 13.699 146.786 1.00 82.41 A N -ATOM 1712 CE1 HIS B 618 -46.804 14.404 147.854 1.00 84.51 A C -ATOM 1713 NE2 HIS B 618 -45.867 13.750 148.515 1.00 83.48 A N -ATOM 1714 N LEU B 619 -48.717 9.694 147.783 1.00 71.43 A N -ATOM 1715 CA LEU B 619 -48.884 8.625 148.761 1.00 69.00 A C -ATOM 1716 C LEU B 619 -49.003 7.259 148.093 1.00 80.67 A C -ATOM 1717 O LEU B 619 -48.860 6.235 148.771 1.00 73.58 A O -ATOM 1718 CB LEU B 619 -50.119 8.911 149.623 1.00 72.70 A C -ATOM 1719 CG LEU B 619 -50.518 7.966 150.761 1.00 76.93 A C -ATOM 1720 CD1 LEU B 619 -49.578 8.098 151.945 1.00 81.08 A C -ATOM 1721 CD2 LEU B 619 -51.952 8.226 151.189 1.00 71.65 A C -ATOM 1722 N LEU B 620 -49.259 7.226 146.779 1.00 77.46 A N -ATOM 1723 CA LEU B 620 -49.239 5.976 146.023 1.00 68.34 A C -ATOM 1724 C LEU B 620 -47.956 5.190 146.260 1.00 69.57 A C -ATOM 1725 O LEU B 620 -47.956 3.956 146.172 1.00 61.59 A O -ATOM 1726 CB LEU B 620 -49.396 6.268 144.528 1.00 65.28 A C -ATOM 1727 CG LEU B 620 -50.779 6.171 143.879 1.00 74.40 A C -ATOM 1728 CD1 LEU B 620 -51.792 7.009 144.627 1.00 90.36 A C -ATOM 1729 CD2 LEU B 620 -50.706 6.608 142.426 1.00 76.42 A C -ATOM 1730 N HIS B 621 -46.856 5.884 146.555 1.00 70.72 A N -ATOM 1731 CA HIS B 621 -45.591 5.213 146.826 1.00 75.27 A C -ATOM 1732 C HIS B 621 -45.544 4.621 148.228 1.00 78.18 A C -ATOM 1733 O HIS B 621 -44.832 3.636 148.456 1.00 78.38 A O -ATOM 1734 CB HIS B 621 -44.433 6.191 146.635 1.00 74.73 A C -ATOM 1735 CG HIS B 621 -43.113 5.525 146.412 1.00 79.02 A C -ATOM 1736 CD2 HIS B 621 -41.863 6.034 146.308 1.00 87.31 A C -ATOM 1737 ND1 HIS B 621 -42.984 4.160 146.271 1.00 81.10 A N -ATOM 1738 CE1 HIS B 621 -41.712 3.857 146.087 1.00 93.41 A C -ATOM 1739 NE2 HIS B 621 -41.010 4.976 146.106 1.00 99.32 A N -ATOM 1740 N ASP B 622 -46.284 5.200 149.169 1.00 84.26 A N -ATOM 1741 CA ASP B 622 -46.272 4.740 150.548 1.00 89.35 A C -ATOM 1742 C ASP B 622 -46.977 3.388 150.667 1.00 88.15 A C -ATOM 1743 O ASP B 622 -47.664 2.927 149.751 1.00 85.94 A O -ATOM 1744 CB ASP B 622 -46.942 5.775 151.453 1.00 88.76 A C -ATOM 1745 CG ASP B 622 -46.584 5.603 152.919 1.00 95.49 A C -ATOM 1746 OD1 ASP B 622 -46.383 4.453 153.363 1.00102.16 A O -ATOM 1747 OD2 ASP B 622 -46.509 6.626 153.632 1.00101.26 A O -ATOM 1748 N ASP B 623 -46.794 2.748 151.826 1.00 91.14 A N -ATOM 1749 CA ASP B 623 -47.511 1.508 152.107 1.00 87.71 A C -ATOM 1750 C ASP B 623 -49.017 1.732 152.126 1.00 88.09 A C -ATOM 1751 O ASP B 623 -49.788 0.795 151.888 1.00 91.96 A O -ATOM 1752 CB ASP B 623 -47.041 0.918 153.437 1.00 92.97 A C -ATOM 1753 CG ASP B 623 -45.666 0.287 153.340 1.00102.58 A C -ATOM 1754 OD1 ASP B 623 -45.449 -0.528 152.419 1.00102.70 A O -ATOM 1755 OD2 ASP B 623 -44.801 0.608 154.183 1.00 95.16 A O -ATOM 1756 N ARG B 624 -49.453 2.958 152.408 1.00 84.49 A N -ATOM 1757 CA ARG B 624 -50.852 3.343 152.286 1.00 80.50 A C -ATOM 1758 C ARG B 624 -51.251 3.641 150.846 1.00 81.83 A C -ATOM 1759 O ARG B 624 -52.371 4.106 150.609 1.00 84.94 A O -ATOM 1760 CB ARG B 624 -51.139 4.559 153.169 1.00 77.48 A C -ATOM 1761 CG ARG B 624 -50.829 4.344 154.642 1.00 86.69 A C -ATOM 1762 CD ARG B 624 -50.838 5.663 155.392 1.00 71.86 A C -ATOM 1763 NE ARG B 624 -52.073 6.404 155.160 1.00 65.73 A N -ATOM 1764 CZ ARG B 624 -52.218 7.704 155.387 1.00 67.37 A C -ATOM 1765 NH1 ARG B 624 -51.202 8.417 155.851 1.00 70.11 A N -ATOM 1766 NH2 ARG B 624 -53.381 8.294 155.146 1.00 71.90 A N -ATOM 1767 N GLY B 625 -50.355 3.393 149.893 1.00 80.13 A N -ATOM 1768 CA GLY B 625 -50.627 3.581 148.487 1.00 73.18 A C -ATOM 1769 C GLY B 625 -51.793 2.767 147.958 1.00 74.46 A C -ATOM 1770 O GLY B 625 -52.684 3.301 147.289 1.00 74.29 A O -ATOM 1771 N PRO B 626 -51.801 1.453 148.220 1.00 70.17 A N -ATOM 1772 CA PRO B 626 -52.938 0.626 147.780 1.00 72.85 A C -ATOM 1773 C PRO B 626 -54.296 1.160 148.201 1.00 70.82 A C -ATOM 1774 O PRO B 626 -55.295 0.887 147.523 1.00 81.44 A O -ATOM 1775 CB PRO B 626 -52.644 -0.731 148.430 1.00 77.19 A C -ATOM 1776 CG PRO B 626 -51.168 -0.785 148.494 1.00 72.72 A C -ATOM 1777 CD PRO B 626 -50.698 0.623 148.741 1.00 65.84 A C -ATOM 1778 N VAL B 627 -54.368 1.912 149.302 1.00 74.10 A N -ATOM 1779 CA VAL B 627 -55.635 2.516 149.702 1.00 72.61 A C -ATOM 1780 C VAL B 627 -56.096 3.522 148.655 1.00 72.86 A C -ATOM 1781 O VAL B 627 -57.277 3.566 148.291 1.00 66.17 A O -ATOM 1782 CB VAL B 627 -55.503 3.166 151.092 1.00 71.22 A C -ATOM 1783 CG1 VAL B 627 -56.866 3.596 151.604 1.00 70.18 A C -ATOM 1784 CG2 VAL B 627 -54.838 2.205 152.066 1.00 79.48 A C -ATOM 1785 N LEU B 628 -55.171 4.342 148.151 1.00 72.55 A N -ATOM 1786 CA LEU B 628 -55.529 5.301 147.112 1.00 73.52 A C -ATOM 1787 C LEU B 628 -55.826 4.610 145.788 1.00 81.89 A C -ATOM 1788 O LEU B 628 -56.657 5.095 145.012 1.00 83.46 A O -ATOM 1789 CB LEU B 628 -54.414 6.330 146.937 1.00 65.29 A C -ATOM 1790 CG LEU B 628 -54.341 7.432 147.993 1.00 74.75 A C -ATOM 1791 CD1 LEU B 628 -53.187 8.377 147.706 1.00 78.27 A C -ATOM 1792 CD2 LEU B 628 -55.655 8.192 148.057 1.00 73.19 A C -ATOM 1793 N GLU B 629 -55.160 3.487 145.509 1.00 79.10 A N -ATOM 1794 CA GLU B 629 -55.483 2.730 144.304 1.00 76.57 A C -ATOM 1795 C GLU B 629 -56.875 2.120 144.398 1.00 77.97 A C -ATOM 1796 O GLU B 629 -57.616 2.097 143.409 1.00 84.43 A O -ATOM 1797 CB GLU B 629 -54.436 1.643 144.065 1.00 69.85 A C -ATOM 1798 CG GLU B 629 -53.015 2.161 143.944 1.00 74.41 A C -ATOM 1799 CD GLU B 629 -52.053 1.100 143.449 1.00 78.89 A C -ATOM 1800 OE1 GLU B 629 -52.448 0.302 142.572 1.00 75.24 A O -ATOM 1801 OE2 GLU B 629 -50.903 1.064 143.934 1.00 83.99 A O -ATOM 1802 N ALA B 630 -57.248 1.625 145.581 1.00 72.46 A N -ATOM 1803 CA ALA B 630 -58.580 1.056 145.756 1.00 67.08 A C -ATOM 1804 C ALA B 630 -59.660 2.120 145.610 1.00 73.69 A C -ATOM 1805 O ALA B 630 -60.739 1.846 145.076 1.00 74.95 A O -ATOM 1806 CB ALA B 630 -58.683 0.369 147.116 1.00 66.88 A C -ATOM 1807 N LEU B 631 -59.386 3.340 146.079 1.00 73.85 A N -ATOM 1808 CA LEU B 631 -60.358 4.422 145.952 1.00 67.17 A C -ATOM 1809 C LEU B 631 -60.625 4.754 144.490 1.00 74.50 A C -ATOM 1810 O LEU B 631 -61.779 4.773 144.046 1.00 71.05 A O -ATOM 1811 CB LEU B 631 -59.861 5.662 146.696 1.00 71.21 A C -ATOM 1812 CG LEU B 631 -59.850 5.607 148.222 1.00 80.88 A C -ATOM 1813 CD1 LEU B 631 -59.232 6.872 148.795 1.00 81.69 A C -ATOM 1814 CD2 LEU B 631 -61.262 5.420 148.739 1.00 80.27 A C -ATOM 1815 N VAL B 632 -59.564 5.015 143.726 1.00 77.92 A N -ATOM 1816 CA VAL B 632 -59.730 5.469 142.349 1.00 77.27 A C -ATOM 1817 C VAL B 632 -60.253 4.341 141.466 1.00 75.07 A C -ATOM 1818 O VAL B 632 -61.107 4.562 140.598 1.00 73.09 A O -ATOM 1819 CB VAL B 632 -58.404 6.042 141.820 1.00 76.73 A C -ATOM 1820 CG1 VAL B 632 -58.567 6.549 140.397 1.00 76.12 A C -ATOM 1821 CG2 VAL B 632 -57.908 7.152 142.734 1.00 81.01 A C -ATOM 1822 N ALA B 633 -59.755 3.118 141.668 1.00 65.45 A N -ATOM 1823 CA ALA B 633 -60.229 1.994 140.866 1.00 65.35 A C -ATOM 1824 C ALA B 633 -61.699 1.707 141.138 1.00 79.25 A C -ATOM 1825 O ALA B 633 -62.445 1.328 140.228 1.00 72.45 A O -ATOM 1826 CB ALA B 633 -59.381 0.753 141.140 1.00 62.74 A C -ATOM 1827 N ARG B 634 -62.135 1.879 142.389 1.00 90.25 A N -ATOM 1828 CA ARG B 634 -63.541 1.666 142.711 1.00 78.68 A C -ATOM 1829 C ARG B 634 -64.397 2.826 142.214 1.00 78.43 A C -ATOM 1830 O ARG B 634 -65.547 2.628 141.803 1.00 75.73 A O -ATOM 1831 CB ARG B 634 -63.711 1.478 144.220 1.00 68.21 A C -ATOM 1832 CG ARG B 634 -65.132 1.166 144.660 1.00 92.18 A C -ATOM 1833 CD ARG B 634 -65.248 1.112 146.181 1.00 74.78 A C -ATOM 1834 NE ARG B 634 -64.341 0.132 146.777 1.00 71.85 A N -ATOM 1835 CZ ARG B 634 -63.292 0.438 147.534 1.00 68.25 A C -ATOM 1836 NH1 ARG B 634 -63.012 1.706 147.800 1.00 68.59 A N -ATOM 1837 NH2 ARG B 634 -62.528 -0.524 148.033 1.00 64.41 A N -ATOM 1838 N ALA B 635 -63.853 4.044 142.242 1.00 80.16 A N -ATOM 1839 CA ALA B 635 -64.641 5.206 141.849 1.00 81.09 A C -ATOM 1840 C ALA B 635 -64.797 5.283 140.335 1.00 80.77 A C -ATOM 1841 O ALA B 635 -65.876 5.620 139.835 1.00 83.92 A O -ATOM 1842 CB ALA B 635 -64.002 6.483 142.397 1.00 81.69 A C -ATOM 1843 N ILE B 636 -63.735 4.970 139.590 1.00 78.27 A N -ATOM 1844 CA ILE B 636 -63.812 5.034 138.133 1.00 81.09 A C -ATOM 1845 C ILE B 636 -64.745 3.954 137.600 1.00 84.51 A C -ATOM 1846 O ILE B 636 -65.551 4.202 136.694 1.00 92.62 A O -ATOM 1847 CB ILE B 636 -62.403 4.931 137.517 1.00 87.63 A C -ATOM 1848 CG1 ILE B 636 -61.812 6.323 137.280 1.00 89.36 A C -ATOM 1849 CG2 ILE B 636 -62.440 4.167 136.204 1.00 81.34 A C -ATOM 1850 CD1 ILE B 636 -61.657 7.154 138.530 1.00 79.60 A C -ATOM 1851 N ARG B 637 -64.662 2.742 138.158 1.00 84.27 A N -ATOM 1852 CA ARG B 637 -65.572 1.677 137.750 1.00 80.90 A C -ATOM 1853 C ARG B 637 -67.023 2.053 138.019 1.00 83.47 A C -ATOM 1854 O ARG B 637 -67.915 1.669 137.255 1.00 92.73 A O -ATOM 1855 CB ARG B 637 -65.211 0.377 138.470 1.00 93.04 A C -ATOM 1856 CG ARG B 637 -66.030 -0.830 138.040 1.00 96.83 A C -ATOM 1857 CD ARG B 637 -65.808 -1.160 136.573 1.00104.05 A C -ATOM 1858 NE ARG B 637 -66.579 -2.328 136.156 1.00110.33 A N -ATOM 1859 CZ ARG B 637 -66.610 -2.799 134.914 1.00103.92 A C -ATOM 1860 NH1 ARG B 637 -65.912 -2.202 133.958 1.00 92.67 A N -ATOM 1861 NH2 ARG B 637 -67.340 -3.869 134.627 1.00102.06 A N -ATOM 1862 N ASN B 638 -67.278 2.811 139.089 1.00 83.82 A N -ATOM 1863 CA ASN B 638 -68.630 3.279 139.364 1.00 85.29 A C -ATOM 1864 C ASN B 638 -69.035 4.426 138.448 1.00 92.19 A C -ATOM 1865 O ASN B 638 -70.227 4.599 138.172 1.00100.82 A O -ATOM 1866 CB ASN B 638 -68.755 3.702 140.828 1.00 83.32 A C -ATOM 1867 CG ASN B 638 -68.962 2.523 141.757 1.00101.67 A C -ATOM 1868 ND2 ASN B 638 -68.311 2.558 142.913 1.00105.76 A N -ATOM 1869 OD1 ASN B 638 -69.698 1.590 141.436 1.00108.74 A O -ATOM 1870 N ILE B 639 -68.070 5.219 137.975 1.00 89.85 A N -ATOM 1871 CA ILE B 639 -68.373 6.223 136.959 1.00 85.33 A C -ATOM 1872 C ILE B 639 -68.864 5.544 135.687 1.00 87.73 A C -ATOM 1873 O ILE B 639 -69.761 6.048 134.998 1.00100.49 A O -ATOM 1874 CB ILE B 639 -67.141 7.110 136.698 1.00 93.79 A C -ATOM 1875 CG1 ILE B 639 -66.844 7.985 137.918 1.00 95.55 A C -ATOM 1876 CG2 ILE B 639 -67.345 7.978 135.464 1.00 93.58 A C -ATOM 1877 CD1 ILE B 639 -65.624 8.868 137.757 1.00 83.85 A C -ATOM 1878 N GLU B 640 -68.298 4.380 135.366 1.00 88.31 A N -ATOM 1879 CA GLU B 640 -68.774 3.602 134.229 1.00 95.65 A C -ATOM 1880 C GLU B 640 -70.055 2.847 134.566 1.00100.29 A C -ATOM 1881 O GLU B 640 -70.984 2.801 133.753 1.00103.72 A O -ATOM 1882 CB GLU B 640 -67.690 2.625 133.773 1.00 84.77 A C -ATOM 1883 CG GLU B 640 -66.336 3.263 133.519 1.00 81.42 A C -ATOM 1884 CD GLU B 640 -65.244 2.233 133.301 1.00 78.30 A C -ATOM 1885 OE1 GLU B 640 -65.513 1.030 133.502 1.00 74.36 A O -ATOM 1886 OE2 GLU B 640 -64.118 2.626 132.930 1.00 85.46 A O -ATOM 1887 N CYS B 641 -70.122 2.256 135.762 1.00 91.54 A N -ATOM 1888 CA CYS B 641 -71.270 1.446 136.151 1.00 87.30 A C -ATOM 1889 C CYS B 641 -72.510 2.272 136.467 1.00 94.85 A C -ATOM 1890 O CYS B 641 -73.568 1.686 136.719 1.00103.22 A O -ATOM 1891 CB CYS B 641 -70.912 0.577 137.359 1.00104.51 A C -ATOM 1892 SG CYS B 641 -70.434 -1.132 136.977 1.00115.48 A S -ATOM 1893 N THR B 642 -72.411 3.603 136.472 1.00 93.24 A N -ATOM 1894 CA THR B 642 -73.559 4.456 136.745 1.00 95.34 A C -ATOM 1895 C THR B 642 -73.724 5.591 135.742 1.00 97.57 A C -ATOM 1896 O THR B 642 -74.717 6.322 135.821 1.00 99.98 A O -ATOM 1897 CB THR B 642 -73.471 5.046 138.162 1.00 95.34 A C -ATOM 1898 CG2 THR B 642 -73.658 3.959 139.213 1.00104.85 A C -ATOM 1899 OG1 THR B 642 -72.196 5.675 138.344 1.00 89.77 A O -ATOM 1900 N GLN B 643 -72.782 5.762 134.813 1.00 92.75 A N -ATOM 1901 CA GLN B 643 -72.855 6.754 133.739 1.00 94.32 A C -ATOM 1902 C GLN B 643 -72.961 8.187 134.256 1.00102.87 A C -ATOM 1903 O GLN B 643 -73.350 9.090 133.507 1.00106.44 A O -ATOM 1904 CB GLN B 643 -74.016 6.458 132.779 1.00 98.79 A C -ATOM 1905 CG GLN B 643 -74.202 4.985 132.432 1.00101.37 A C -ATOM 1906 CD GLN B 643 -73.003 4.382 131.723 1.00110.47 A C -ATOM 1907 NE2 GLN B 643 -72.862 3.065 131.820 1.00101.71 A N -ATOM 1908 OE1 GLN B 643 -72.214 5.089 131.096 1.00124.01 A O -ATOM 1909 N GLU B 644 -72.625 8.425 135.522 1.00102.75 A N -ATOM 1910 CA GLU B 644 -72.588 9.768 136.088 1.00102.79 A C -ATOM 1911 C GLU B 644 -71.138 10.126 136.387 1.00103.90 A C -ATOM 1912 O GLU B 644 -70.482 9.457 137.192 1.00108.23 A O -ATOM 1913 CB GLU B 644 -73.457 9.867 137.344 1.00100.82 A C -ATOM 1914 CG GLU B 644 -73.362 8.677 138.283 1.00103.67 A C -ATOM 1915 CD GLU B 644 -74.411 8.714 139.378 1.00117.40 A C -ATOM 1916 OE1 GLU B 644 -75.207 9.676 139.409 1.00114.34 A O -ATOM 1917 OE2 GLU B 644 -74.442 7.780 140.207 1.00126.39 A O -ATOM 1918 N ASP B 645 -70.646 11.177 135.737 1.00105.74 A N -ATOM 1919 CA ASP B 645 -69.226 11.497 135.764 1.00107.10 A C -ATOM 1920 C ASP B 645 -68.842 12.229 137.044 1.00105.07 A C -ATOM 1921 O ASP B 645 -69.548 13.133 137.499 1.00 97.05 A O -ATOM 1922 CB ASP B 645 -68.853 12.348 134.550 1.00109.38 A C -ATOM 1923 CG ASP B 645 -69.080 11.623 133.238 1.00116.40 A C -ATOM 1924 OD1 ASP B 645 -68.745 10.422 133.155 1.00117.23 A O -ATOM 1925 OD2 ASP B 645 -69.594 12.253 132.290 1.00123.50 A O -ATOM 1926 N VAL B 646 -67.708 11.832 137.617 1.00103.37 A N -ATOM 1927 CA VAL B 646 -67.129 12.481 138.787 1.00 96.87 A C -ATOM 1928 C VAL B 646 -65.737 12.969 138.411 1.00 93.83 A C -ATOM 1929 O VAL B 646 -64.915 12.190 137.914 1.00 87.52 A O -ATOM 1930 CB VAL B 646 -67.067 11.531 139.997 1.00 91.32 A C -ATOM 1931 CG1 VAL B 646 -66.504 12.254 141.211 1.00 89.29 A C -ATOM 1932 CG2 VAL B 646 -68.445 10.963 140.298 1.00103.55 A C -ATOM 1933 N ARG B 647 -65.476 14.253 138.646 1.00 94.47 A N -ATOM 1934 CA ARG B 647 -64.207 14.853 138.258 1.00 88.15 A C -ATOM 1935 C ARG B 647 -63.149 14.595 139.325 1.00 91.48 A C -ATOM 1936 O ARG B 647 -63.349 14.914 140.501 1.00100.44 A O -ATOM 1937 CB ARG B 647 -64.377 16.354 138.031 1.00 86.99 A C -ATOM 1938 CG ARG B 647 -63.149 17.036 137.452 1.00 89.42 A C -ATOM 1939 CD ARG B 647 -63.322 18.545 137.415 1.00 99.18 A C -ATOM 1940 NE ARG B 647 -62.145 19.215 136.871 1.00 97.31 A N -ATOM 1941 CZ ARG B 647 -61.971 20.533 136.867 1.00104.59 A C -ATOM 1942 NH1 ARG B 647 -62.902 21.328 137.377 1.00106.45 A N -ATOM 1943 NH2 ARG B 647 -60.868 21.057 136.351 1.00106.86 A N -ATOM 1944 N LEU B 648 -62.023 14.022 138.910 1.00 87.71 A N -ATOM 1945 CA LEU B 648 -60.916 13.718 139.807 1.00 87.99 A C -ATOM 1946 C LEU B 648 -59.807 14.745 139.626 1.00 87.87 A C -ATOM 1947 O LEU B 648 -59.422 15.058 138.495 1.00 95.37 A O -ATOM 1948 CB LEU B 648 -60.366 12.314 139.551 1.00 84.58 A C -ATOM 1949 CG LEU B 648 -61.055 11.136 140.239 1.00 76.24 A C -ATOM 1950 CD1 LEU B 648 -62.397 10.820 139.594 1.00 85.42 A C -ATOM 1951 CD2 LEU B 648 -60.147 9.918 140.237 1.00 81.63 A C -ATOM 1952 N ILE B 649 -59.298 15.264 140.740 1.00 86.46 A N -ATOM 1953 CA ILE B 649 -58.167 16.183 140.745 1.00 84.59 A C -ATOM 1954 C ILE B 649 -57.065 15.566 141.594 1.00 88.41 A C -ATOM 1955 O ILE B 649 -57.308 15.157 142.735 1.00 89.93 A O -ATOM 1956 CB ILE B 649 -58.560 17.577 141.271 1.00 85.24 A C -ATOM 1957 CG1 ILE B 649 -59.035 18.469 140.122 1.00 80.89 A C -ATOM 1958 CG2 ILE B 649 -57.393 18.239 141.990 1.00 90.17 A C -ATOM 1959 CD1 ILE B 649 -60.406 18.131 139.598 1.00 84.75 A C -ATOM 1960 N GLY B 650 -55.864 15.486 141.030 1.00 87.97 A N -ATOM 1961 CA GLY B 650 -54.716 14.910 141.707 1.00 87.41 A C -ATOM 1962 C GLY B 650 -53.717 15.992 142.086 1.00 90.47 A C -ATOM 1963 O GLY B 650 -53.355 16.832 141.261 1.00 91.05 A O -ATOM 1964 N LEU B 651 -53.289 15.956 143.344 1.00 93.05 A N -ATOM 1965 CA LEU B 651 -52.287 16.875 143.870 1.00 87.99 A C -ATOM 1966 C LEU B 651 -51.083 16.058 144.311 1.00 86.02 A C -ATOM 1967 O LEU B 651 -51.210 15.177 145.168 1.00 87.89 A O -ATOM 1968 CB LEU B 651 -52.849 17.694 145.033 1.00 89.87 A C -ATOM 1969 CG LEU B 651 -54.200 18.371 144.788 1.00 92.12 A C -ATOM 1970 CD1 LEU B 651 -54.623 19.192 145.997 1.00 96.12 A C -ATOM 1971 CD2 LEU B 651 -54.156 19.236 143.536 1.00 81.68 A C -ATOM 1972 N SER B 652 -49.923 16.342 143.725 1.00 85.13 A N -ATOM 1973 CA SER B 652 -48.728 15.551 143.974 1.00 84.77 A C -ATOM 1974 C SER B 652 -47.507 16.454 144.036 1.00 88.84 A C -ATOM 1975 O SER B 652 -47.485 17.551 143.473 1.00 84.89 A O -ATOM 1976 CB SER B 652 -48.519 14.484 142.892 1.00 88.20 A C -ATOM 1977 OG SER B 652 -47.297 13.795 143.085 1.00 82.14 A O -ATOM 1978 N ALA B 653 -46.486 15.970 144.734 1.00 89.20 A N -ATOM 1979 CA ALA B 653 -45.172 16.589 144.712 1.00 89.65 A C -ATOM 1980 C ALA B 653 -44.369 16.031 143.546 1.00 94.06 A C -ATOM 1981 O ALA B 653 -44.514 14.864 143.170 1.00100.18 A O -ATOM 1982 CB ALA B 653 -44.432 16.349 146.028 1.00 99.47 A C -ATOM 1983 N THR B 654 -43.522 16.881 142.970 1.00 93.21 A N -ATOM 1984 CA THR B 654 -42.776 16.519 141.770 1.00 90.22 A C -ATOM 1985 C THR B 654 -41.859 15.327 142.007 1.00 85.35 A C -ATOM 1986 O THR B 654 -40.819 15.451 142.662 1.00 91.09 A O -ATOM 1987 CB THR B 654 -41.970 17.716 141.267 1.00 94.60 A C -ATOM 1988 CG2 THR B 654 -42.876 18.675 140.525 1.00 96.63 A C -ATOM 1989 OG1 THR B 654 -41.369 18.391 142.379 1.00102.46 A O -ATOM 1990 N LEU B 655 -42.243 14.172 141.474 1.00 80.55 A N -ATOM 1991 CA LEU B 655 -41.483 12.937 141.569 1.00 85.67 A C -ATOM 1992 C LEU B 655 -41.644 12.167 140.268 1.00 84.87 A C -ATOM 1993 O LEU B 655 -42.654 12.330 139.571 1.00 82.18 A O -ATOM 1994 CB LEU B 655 -41.950 12.074 142.753 1.00 89.03 A C -ATOM 1995 CG LEU B 655 -41.568 12.567 144.152 1.00 80.25 A C -ATOM 1996 CD1 LEU B 655 -42.106 11.631 145.223 1.00 71.65 A C -ATOM 1997 CD2 LEU B 655 -40.060 12.716 144.276 1.00 87.13 A C -ATOM 1998 N PRO B 656 -40.665 11.337 139.907 1.00 88.45 A N -ATOM 1999 CA PRO B 656 -40.753 10.577 138.652 1.00 91.03 A C -ATOM 2000 C PRO B 656 -41.993 9.695 138.596 1.00 88.98 A C -ATOM 2001 O PRO B 656 -42.682 9.457 139.591 1.00 79.49 A O -ATOM 2002 CB PRO B 656 -39.471 9.739 138.657 1.00 86.96 A C -ATOM 2003 CG PRO B 656 -38.516 10.540 139.463 1.00 90.88 A C -ATOM 2004 CD PRO B 656 -39.336 11.213 140.530 1.00 93.53 A C -ATOM 2005 N ASN B 657 -42.266 9.203 137.386 1.00 87.75 A N -ATOM 2006 CA ASN B 657 -43.458 8.418 137.066 1.00 78.45 A C -ATOM 2007 C ASN B 657 -44.746 9.201 137.298 1.00 81.25 A C -ATOM 2008 O ASN B 657 -45.811 8.606 137.487 1.00 82.73 A O -ATOM 2009 CB ASN B 657 -43.495 7.100 137.851 1.00 69.08 A C -ATOM 2010 CG ASN B 657 -42.306 6.211 137.553 1.00 74.26 A C -ATOM 2011 ND2 ASN B 657 -42.017 5.287 138.461 1.00 87.34 A N -ATOM 2012 OD1 ASN B 657 -41.656 6.349 136.517 1.00 67.98 A O -ATOM 2013 N TYR B 658 -44.670 10.535 137.281 1.00 83.31 A N -ATOM 2014 CA TYR B 658 -45.865 11.341 137.506 1.00 81.77 A C -ATOM 2015 C TYR B 658 -46.852 11.218 136.352 1.00 89.52 A C -ATOM 2016 O TYR B 658 -48.063 11.351 136.561 1.00 98.36 A O -ATOM 2017 CB TYR B 658 -45.485 12.805 137.732 1.00 79.01 A C -ATOM 2018 CG TYR B 658 -44.918 13.502 136.514 1.00 93.27 A C -ATOM 2019 CD1 TYR B 658 -43.565 13.424 136.211 1.00 96.58 A C -ATOM 2020 CD2 TYR B 658 -45.736 14.246 135.671 1.00 94.45 A C -ATOM 2021 CE1 TYR B 658 -43.042 14.061 135.101 1.00 95.39 A C -ATOM 2022 CE2 TYR B 658 -45.222 14.886 134.559 1.00100.81 A C -ATOM 2023 CZ TYR B 658 -43.875 14.791 134.279 1.00101.57 A C -ATOM 2024 OH TYR B 658 -43.360 15.427 133.173 1.00106.14 A O -ATOM 2025 N GLU B 659 -46.362 10.966 135.135 1.00 86.71 A N -ATOM 2026 CA GLU B 659 -47.272 10.756 134.015 1.00 89.45 A C -ATOM 2027 C GLU B 659 -48.058 9.461 134.171 1.00 86.57 A C -ATOM 2028 O GLU B 659 -49.191 9.363 133.686 1.00 93.46 A O -ATOM 2029 CB GLU B 659 -46.505 10.761 132.692 1.00 99.65 A C -ATOM 2030 CG GLU B 659 -45.275 9.869 132.668 1.00 94.90 A C -ATOM 2031 CD GLU B 659 -43.995 10.639 132.920 1.00108.46 A C -ATOM 2032 OE1 GLU B 659 -43.841 11.190 134.029 1.00108.55 A O -ATOM 2033 OE2 GLU B 659 -43.145 10.699 132.006 1.00120.30 A O -ATOM 2034 N ASP B 660 -47.478 8.460 134.839 1.00 75.32 A N -ATOM 2035 CA ASP B 660 -48.235 7.254 135.155 1.00 78.21 A C -ATOM 2036 C ASP B 660 -49.369 7.553 136.126 1.00 81.15 A C -ATOM 2037 O ASP B 660 -50.429 6.921 136.054 1.00 73.74 A O -ATOM 2038 CB ASP B 660 -47.310 6.184 135.733 1.00 77.84 A C -ATOM 2039 CG ASP B 660 -46.378 5.598 134.693 1.00 84.13 A C -ATOM 2040 OD1 ASP B 660 -46.527 5.939 133.501 1.00 83.69 A O -ATOM 2041 OD2 ASP B 660 -45.497 4.796 135.068 1.00 85.63 A O -ATOM 2042 N VAL B 661 -49.165 8.509 137.035 1.00 84.90 A N -ATOM 2043 CA VAL B 661 -50.239 8.929 137.927 1.00 82.71 A C -ATOM 2044 C VAL B 661 -51.337 9.635 137.142 1.00 85.70 A C -ATOM 2045 O VAL B 661 -52.515 9.577 137.516 1.00 85.56 A O -ATOM 2046 CB VAL B 661 -49.673 9.819 139.050 1.00 75.03 A C -ATOM 2047 CG1 VAL B 661 -50.766 10.213 140.033 1.00 81.79 A C -ATOM 2048 CG2 VAL B 661 -48.535 9.107 139.767 1.00 74.05 A C -ATOM 2049 N ALA B 662 -50.979 10.300 136.041 1.00 81.91 A N -ATOM 2050 CA ALA B 662 -51.982 10.954 135.208 1.00 84.40 A C -ATOM 2051 C ALA B 662 -52.854 9.928 134.495 1.00 86.14 A C -ATOM 2052 O ALA B 662 -54.086 10.044 134.486 1.00 88.73 A O -ATOM 2053 CB ALA B 662 -51.304 11.882 134.200 1.00 89.06 A C -ATOM 2054 N THR B 663 -52.230 8.915 133.888 1.00 83.55 A N -ATOM 2055 CA THR B 663 -52.994 7.838 133.268 1.00 85.86 A C -ATOM 2056 C THR B 663 -53.822 7.084 134.300 1.00 87.15 A C -ATOM 2057 O THR B 663 -54.911 6.589 133.986 1.00 84.07 A O -ATOM 2058 CB THR B 663 -52.051 6.878 132.540 1.00 83.89 A C -ATOM 2059 CG2 THR B 663 -52.837 5.911 131.666 1.00 89.37 A C -ATOM 2060 OG1 THR B 663 -51.148 7.626 131.717 1.00 84.49 A O -ATOM 2061 N PHE B 664 -53.325 6.997 135.536 1.00 93.81 A N -ATOM 2062 CA PHE B 664 -54.071 6.339 136.603 1.00 82.27 A C -ATOM 2063 C PHE B 664 -55.375 7.069 136.899 1.00 79.42 A C -ATOM 2064 O PHE B 664 -56.392 6.439 137.212 1.00 79.54 A O -ATOM 2065 CB PHE B 664 -53.197 6.249 137.855 1.00 77.30 A C -ATOM 2066 CG PHE B 664 -53.913 5.731 139.068 1.00 82.08 A C -ATOM 2067 CD1 PHE B 664 -54.512 4.483 139.058 1.00 87.13 A C -ATOM 2068 CD2 PHE B 664 -53.969 6.487 140.227 1.00 74.90 A C -ATOM 2069 CE1 PHE B 664 -55.166 4.005 140.178 1.00 77.82 A C -ATOM 2070 CE2 PHE B 664 -54.619 6.013 141.350 1.00 77.37 A C -ATOM 2071 CZ PHE B 664 -55.216 4.770 141.325 1.00 74.80 A C -ATOM 2072 N LEU B 665 -55.368 8.397 136.793 1.00 82.48 A N -ATOM 2073 CA LEU B 665 -56.541 9.215 137.067 1.00 87.45 A C -ATOM 2074 C LEU B 665 -57.312 9.584 135.808 1.00 91.33 A C -ATOM 2075 O LEU B 665 -58.230 10.409 135.879 1.00 93.01 A O -ATOM 2076 CB LEU B 665 -56.135 10.490 137.808 1.00 90.51 A C -ATOM 2077 CG LEU B 665 -55.349 10.352 139.111 1.00 85.72 A C -ATOM 2078 CD1 LEU B 665 -54.986 11.731 139.633 1.00 88.99 A C -ATOM 2079 CD2 LEU B 665 -56.144 9.571 140.145 1.00 71.21 A C -ATOM 2080 N ARG B 666 -56.962 8.998 134.661 1.00 97.33 A N -ATOM 2081 CA ARG B 666 -57.576 9.328 133.374 1.00 96.84 A C -ATOM 2082 C ARG B 666 -57.449 10.825 133.083 1.00 95.72 A C -ATOM 2083 O ARG B 666 -58.433 11.536 132.863 1.00 92.20 A O -ATOM 2084 CB ARG B 666 -59.040 8.875 133.329 1.00 99.36 A C -ATOM 2085 CG ARG B 666 -59.227 7.379 133.489 1.00101.14 A C -ATOM 2086 CD ARG B 666 -58.688 6.627 132.283 1.00111.51 A C -ATOM 2087 NE ARG B 666 -59.568 6.745 131.124 1.00121.35 A N -ATOM 2088 CZ ARG B 666 -59.343 7.551 130.091 1.00110.59 A C -ATOM 2089 NH1 ARG B 666 -60.200 7.591 129.081 1.00 97.28 A N -ATOM 2090 NH2 ARG B 666 -58.258 8.314 130.066 1.00105.77 A N -ATOM 2091 N VAL B 667 -56.205 11.294 133.092 1.00 92.23 A N -ATOM 2092 CA VAL B 667 -55.878 12.699 132.881 1.00 91.41 A C -ATOM 2093 C VAL B 667 -55.288 12.853 131.487 1.00 95.54 A C -ATOM 2094 O VAL B 667 -54.339 12.147 131.126 1.00 94.96 A O -ATOM 2095 CB VAL B 667 -54.900 13.216 133.951 1.00 89.36 A C -ATOM 2096 CG1 VAL B 667 -54.478 14.643 133.640 1.00 94.34 A C -ATOM 2097 CG2 VAL B 667 -55.532 13.131 135.330 1.00 96.29 A C -ATOM 2098 N ASP B 668 -55.849 13.768 130.710 1.00 95.41 A N -ATOM 2099 CA ASP B 668 -55.329 14.052 129.379 1.00 94.51 A C -ATOM 2100 C ASP B 668 -54.028 14.836 129.500 1.00 97.17 A C -ATOM 2101 O ASP B 668 -54.039 15.953 130.033 1.00 94.98 A O -ATOM 2102 CB ASP B 668 -56.356 14.836 128.566 1.00102.98 A C -ATOM 2103 CG ASP B 668 -55.999 14.920 127.093 1.00107.65 A C -ATOM 2104 OD1 ASP B 668 -55.012 14.277 126.676 1.00100.71 A O -ATOM 2105 OD2 ASP B 668 -56.708 15.630 126.349 1.00112.35 A O -ATOM 2106 N PRO B 669 -52.895 14.301 129.034 1.00 96.35 A N -ATOM 2107 CA PRO B 669 -51.625 15.035 129.163 1.00 92.39 A C -ATOM 2108 C PRO B 669 -51.585 16.345 128.392 1.00 97.78 A C -ATOM 2109 O PRO B 669 -50.647 17.128 128.593 1.00 98.89 A O -ATOM 2110 CB PRO B 669 -50.587 14.043 128.618 1.00 84.71 A C -ATOM 2111 CG PRO B 669 -51.241 12.701 128.735 1.00 81.56 A C -ATOM 2112 CD PRO B 669 -52.698 12.947 128.489 1.00 91.21 A C -ATOM 2113 N ALA B 670 -52.561 16.611 127.524 1.00100.65 A N -ATOM 2114 CA ALA B 670 -52.584 17.843 126.748 1.00104.30 A C -ATOM 2115 C ALA B 670 -53.444 18.935 127.367 1.00108.75 A C -ATOM 2116 O ALA B 670 -53.206 20.116 127.091 1.00101.80 A O -ATOM 2117 CB ALA B 670 -53.080 17.563 125.323 1.00108.18 A C -ATOM 2118 N LYS B 671 -54.432 18.577 128.191 1.00108.28 A N -ATOM 2119 CA LYS B 671 -55.344 19.555 128.766 1.00105.99 A C -ATOM 2120 C LYS B 671 -55.524 19.426 130.273 1.00106.06 A C -ATOM 2121 O LYS B 671 -56.303 20.194 130.848 1.00108.08 A O -ATOM 2122 CB LYS B 671 -56.723 19.461 128.093 1.00109.57 A C -ATOM 2123 CG LYS B 671 -56.706 19.667 126.586 1.00116.24 A C -ATOM 2124 CD LYS B 671 -57.762 20.672 126.153 1.00115.92 A C -ATOM 2125 CE LYS B 671 -59.152 20.241 126.596 1.00114.87 A C -ATOM 2126 NZ LYS B 671 -60.187 21.254 126.247 1.00105.15 A N -ATOM 2127 N GLY B 672 -54.837 18.493 130.928 1.00106.23 A N -ATOM 2128 CA GLY B 672 -55.047 18.283 132.347 1.00105.39 A C -ATOM 2129 C GLY B 672 -53.784 18.125 133.168 1.00106.35 A C -ATOM 2130 O GLY B 672 -53.774 18.437 134.363 1.00 98.06 A O -ATOM 2131 N LEU B 673 -52.713 17.639 132.547 1.00107.37 A N -ATOM 2132 CA LEU B 673 -51.467 17.401 133.262 1.00 98.56 A C -ATOM 2133 C LEU B 673 -50.644 18.680 133.352 1.00103.99 A C -ATOM 2134 O LEU B 673 -50.527 19.431 132.380 1.00107.40 A O -ATOM 2135 CB LEU B 673 -50.656 16.304 132.571 1.00 92.40 A C -ATOM 2136 CG LEU B 673 -49.328 15.920 133.227 1.00 92.72 A C -ATOM 2137 CD1 LEU B 673 -49.558 15.381 134.630 1.00 96.17 A C -ATOM 2138 CD2 LEU B 673 -48.582 14.906 132.374 1.00 92.56 A C -ATOM 2139 N PHE B 674 -50.074 18.924 134.531 1.00104.24 A N -ATOM 2140 CA PHE B 674 -49.244 20.097 134.768 1.00100.34 A C -ATOM 2141 C PHE B 674 -48.111 19.727 135.712 1.00 95.69 A C -ATOM 2142 O PHE B 674 -48.341 19.079 136.738 1.00 98.33 A O -ATOM 2143 CB PHE B 674 -50.068 21.253 135.347 1.00 92.74 A C -ATOM 2144 CG PHE B 674 -51.159 21.732 134.433 1.00 91.98 A C -ATOM 2145 CD1 PHE B 674 -50.877 22.606 133.395 1.00110.44 A C -ATOM 2146 CD2 PHE B 674 -52.466 21.307 134.608 1.00100.22 A C -ATOM 2147 CE1 PHE B 674 -51.880 23.049 132.551 1.00116.14 A C -ATOM 2148 CE2 PHE B 674 -53.472 21.746 133.767 1.00103.54 A C -ATOM 2149 CZ PHE B 674 -53.179 22.618 132.737 1.00101.01 A C -ATOM 2150 N TYR B 675 -46.894 20.142 135.364 1.00 96.33 A N -ATOM 2151 CA TYR B 675 -45.695 19.816 136.124 1.00 88.16 A C -ATOM 2152 C TYR B 675 -44.880 21.083 136.331 1.00100.80 A C -ATOM 2153 O TYR B 675 -44.628 21.825 135.376 1.00109.03 A O -ATOM 2154 CB TYR B 675 -44.858 18.753 135.399 1.00 96.31 A C -ATOM 2155 CG TYR B 675 -43.687 18.214 136.194 1.00 91.57 A C -ATOM 2156 CD1 TYR B 675 -42.479 18.900 136.247 1.00 95.09 A C -ATOM 2157 CD2 TYR B 675 -43.783 17.010 136.877 1.00 90.53 A C -ATOM 2158 CE1 TYR B 675 -41.408 18.408 136.968 1.00 85.81 A C -ATOM 2159 CE2 TYR B 675 -42.717 16.510 137.600 1.00 91.13 A C -ATOM 2160 CZ TYR B 675 -41.532 17.211 137.641 1.00 81.25 A C -ATOM 2161 OH TYR B 675 -40.469 16.715 138.359 1.00 82.26 A O -ATOM 2162 N PHE B 676 -44.464 21.323 137.574 1.00100.75 A N -ATOM 2163 CA PHE B 676 -43.668 22.497 137.925 1.00 94.05 A C -ATOM 2164 C PHE B 676 -42.532 22.044 138.831 1.00 99.20 A C -ATOM 2165 O PHE B 676 -42.765 21.715 139.997 1.00106.11 A O -ATOM 2166 CB PHE B 676 -44.521 23.560 138.618 1.00 91.78 A C -ATOM 2167 CG PHE B 676 -45.650 24.076 137.776 1.00 96.91 A C -ATOM 2168 CD1 PHE B 676 -45.413 24.582 136.509 1.00105.03 A C -ATOM 2169 CD2 PHE B 676 -46.950 24.051 138.249 1.00100.52 A C -ATOM 2170 CE1 PHE B 676 -46.452 25.056 135.732 1.00101.92 A C -ATOM 2171 CE2 PHE B 676 -47.993 24.522 137.478 1.00107.76 A C -ATOM 2172 CZ PHE B 676 -47.743 25.025 136.218 1.00104.49 A C -ATOM 2173 N ASP B 677 -41.310 22.044 138.308 1.00107.14 A N -ATOM 2174 CA ASP B 677 -40.151 21.593 139.068 1.00108.43 A C -ATOM 2175 C ASP B 677 -39.848 22.589 140.191 1.00108.76 A C -ATOM 2176 O ASP B 677 -40.587 23.549 140.431 1.00106.48 A O -ATOM 2177 CB ASP B 677 -38.959 21.391 138.138 1.00111.53 A C -ATOM 2178 CG ASP B 677 -38.590 22.649 137.378 1.00114.69 A C -ATOM 2179 OD1 ASP B 677 -39.472 23.512 137.187 1.00111.51 A O -ATOM 2180 OD2 ASP B 677 -37.415 22.774 136.970 1.00115.04 A O -ATOM 2181 N ASN B 678 -38.733 22.368 140.893 1.00108.06 A N -ATOM 2182 CA ASN B 678 -38.367 23.210 142.028 1.00108.62 A C -ATOM 2183 C ASN B 678 -38.112 24.660 141.637 1.00107.36 A C -ATOM 2184 O ASN B 678 -37.941 25.500 142.528 1.00113.59 A O -ATOM 2185 CB ASN B 678 -37.132 22.642 142.732 1.00107.26 A C -ATOM 2186 CG ASN B 678 -37.488 21.769 143.920 1.00118.80 A C -ATOM 2187 ND2 ASN B 678 -36.665 21.825 144.962 1.00123.69 A N -ATOM 2188 OD1 ASN B 678 -38.492 21.058 143.904 1.00114.85 A O -ATOM 2189 N SER B 679 -38.081 24.975 140.340 1.00107.45 A N -ATOM 2190 CA SER B 679 -37.994 26.366 139.916 1.00108.67 A C -ATOM 2191 C SER B 679 -39.235 27.158 140.305 1.00109.92 A C -ATOM 2192 O SER B 679 -39.191 28.393 140.320 1.00111.41 A O -ATOM 2193 CB SER B 679 -37.781 26.441 138.403 1.00108.05 A C -ATOM 2194 OG SER B 679 -36.713 25.604 137.996 1.00111.23 A O -ATOM 2195 N PHE B 680 -40.338 26.476 140.617 1.00111.94 A N -ATOM 2196 CA PHE B 680 -41.576 27.117 141.038 1.00117.54 A C -ATOM 2197 C PHE B 680 -41.770 27.075 142.550 1.00116.40 A C -ATOM 2198 O PHE B 680 -42.903 27.204 143.026 1.00112.30 A O -ATOM 2199 CB PHE B 680 -42.771 26.472 140.336 1.00107.71 A C -ATOM 2200 CG PHE B 680 -42.940 26.904 138.909 1.00102.06 A C -ATOM 2201 CD1 PHE B 680 -42.223 26.291 137.895 1.00102.90 A C -ATOM 2202 CD2 PHE B 680 -43.815 27.926 138.581 1.00105.57 A C -ATOM 2203 CE1 PHE B 680 -42.377 26.688 136.580 1.00100.19 A C -ATOM 2204 CE2 PHE B 680 -43.974 28.328 137.268 1.00106.79 A C -ATOM 2205 CZ PHE B 680 -43.254 27.708 136.267 1.00101.36 A C -ATOM 2206 N ARG B 681 -40.696 26.885 143.308 1.00108.53 A N -ATOM 2207 CA ARG B 681 -40.796 26.950 144.757 1.00110.89 A C -ATOM 2208 C ARG B 681 -41.252 28.345 145.177 1.00121.35 A C -ATOM 2209 O ARG B 681 -40.847 29.339 144.563 1.00123.21 A O -ATOM 2210 CB ARG B 681 -39.451 26.618 145.406 1.00114.83 A C -ATOM 2211 CG ARG B 681 -39.264 25.150 145.754 1.00111.54 A C -ATOM 2212 CD ARG B 681 -39.918 24.811 147.085 1.00116.57 A C -ATOM 2213 NE ARG B 681 -39.184 25.374 148.215 1.00123.41 A N -ATOM 2214 CZ ARG B 681 -39.563 25.262 149.484 1.00121.92 A C -ATOM 2215 NH1 ARG B 681 -40.674 24.607 149.792 1.00120.46 A N -ATOM 2216 NH2 ARG B 681 -38.832 25.806 150.447 1.00119.76 A N -ATOM 2217 N PRO B 682 -42.097 28.459 146.206 1.00119.82 A N -ATOM 2218 CA PRO B 682 -42.535 29.798 146.633 1.00118.29 A C -ATOM 2219 C PRO B 682 -41.382 30.668 147.096 1.00125.43 A C -ATOM 2220 O PRO B 682 -41.364 31.875 146.824 1.00126.05 A O -ATOM 2221 CB PRO B 682 -43.518 29.492 147.771 1.00119.15 A C -ATOM 2222 CG PRO B 682 -43.054 28.181 148.310 1.00117.24 A C -ATOM 2223 CD PRO B 682 -42.582 27.404 147.112 1.00119.28 A C -ATOM 2224 N VAL B 683 -40.414 30.078 147.787 1.00119.96 A N -ATOM 2225 CA VAL B 683 -39.179 30.758 148.160 1.00115.03 A C -ATOM 2226 C VAL B 683 -38.021 29.831 147.812 1.00110.69 A C -ATOM 2227 O VAL B 683 -38.011 28.668 148.243 1.00111.01 A O -ATOM 2228 CB VAL B 683 -39.174 31.142 149.647 1.00109.46 A C -ATOM 2229 CG1 VAL B 683 -37.751 31.245 150.165 1.00114.83 A C -ATOM 2230 CG2 VAL B 683 -39.907 32.452 149.854 1.00105.25 A C -ATOM 2231 N PRO B 684 -37.045 30.286 147.024 1.00103.91 A N -ATOM 2232 CA PRO B 684 -35.911 29.419 146.675 1.00110.77 A C -ATOM 2233 C PRO B 684 -35.128 28.979 147.900 1.00104.23 A C -ATOM 2234 O PRO B 684 -34.496 29.800 148.572 1.00114.17 A O -ATOM 2235 CB PRO B 684 -35.064 30.305 145.751 1.00114.78 A C -ATOM 2236 CG PRO B 684 -36.017 31.336 145.230 1.00107.78 A C -ATOM 2237 CD PRO B 684 -36.969 31.595 146.355 1.00102.18 A C -ATOM 2238 N LEU B 685 -35.169 27.684 148.200 1.00101.12 A N -ATOM 2239 CA LEU B 685 -34.516 27.145 149.383 1.00111.64 A C -ATOM 2240 C LEU B 685 -33.120 26.642 149.039 1.00112.23 A C -ATOM 2241 O LEU B 685 -32.912 25.998 148.006 1.00114.53 A O -ATOM 2242 CB LEU B 685 -35.351 26.018 150.002 1.00118.32 A C -ATOM 2243 CG LEU B 685 -35.374 24.615 149.383 1.00117.76 A C -ATOM 2244 CD1 LEU B 685 -36.140 23.653 150.281 1.00114.86 A C -ATOM 2245 CD2 LEU B 685 -35.956 24.605 147.975 1.00125.70 A C -ATOM 2246 N GLU B 686 -32.161 26.956 149.909 1.00112.28 A N -ATOM 2247 CA GLU B 686 -30.773 26.525 149.759 1.00113.34 A C -ATOM 2248 C GLU B 686 -30.574 25.309 150.656 1.00112.17 A C -ATOM 2249 O GLU B 686 -30.409 25.440 151.872 1.00118.89 A O -ATOM 2250 CB GLU B 686 -29.812 27.654 150.114 1.00117.58 A C -ATOM 2251 CG GLU B 686 -28.364 27.382 149.744 1.00118.74 A C -ATOM 2252 CD GLU B 686 -27.417 28.423 150.308 1.00122.35 A C -ATOM 2253 OE1 GLU B 686 -26.684 28.103 151.266 1.00116.87 A O -ATOM 2254 OE2 GLU B 686 -27.409 29.563 149.796 1.00131.48 A O -ATOM 2255 N GLN B 687 -30.582 24.126 150.052 1.00111.06 A N -ATOM 2256 CA GLN B 687 -30.607 22.880 150.801 1.00119.27 A C -ATOM 2257 C GLN B 687 -29.198 22.367 151.077 1.00118.80 A C -ATOM 2258 O GLN B 687 -28.275 22.555 150.281 1.00110.18 A O -ATOM 2259 CB GLN B 687 -31.410 21.819 150.047 1.00116.05 A C -ATOM 2260 CG GLN B 687 -32.583 22.384 149.261 1.00114.46 A C -ATOM 2261 CD GLN B 687 -33.259 21.348 148.384 1.00123.78 A C -ATOM 2262 NE2 GLN B 687 -33.688 21.765 147.197 1.00119.54 A N -ATOM 2263 OE1 GLN B 687 -33.393 20.187 148.766 1.00126.28 A O -ATOM 2264 N THR B 688 -29.048 21.718 152.228 1.00125.71 A N -ATOM 2265 CA THR B 688 -27.816 21.059 152.632 1.00125.70 A C -ATOM 2266 C THR B 688 -28.123 19.599 152.945 1.00118.36 A C -ATOM 2267 O THR B 688 -29.216 19.271 153.415 1.00112.99 A O -ATOM 2268 CB THR B 688 -27.194 21.747 153.860 1.00118.79 A C -ATOM 2269 CG2 THR B 688 -25.842 21.136 154.202 1.00118.70 A C -ATOM 2270 OG1 THR B 688 -27.023 23.145 153.592 1.00124.11 A O -ATOM 2271 N TYR B 689 -27.162 18.718 152.664 1.00120.98 A N -ATOM 2272 CA TYR B 689 -27.328 17.292 152.928 1.00122.17 A C -ATOM 2273 C TYR B 689 -26.063 16.737 153.566 1.00129.96 A C -ATOM 2274 O TYR B 689 -24.997 16.765 152.949 1.00132.79 A O -ATOM 2275 CB TYR B 689 -27.674 16.516 151.650 1.00126.20 A C -ATOM 2276 CG TYR B 689 -28.908 17.012 150.913 1.00116.54 A C -ATOM 2277 CD1 TYR B 689 -28.853 18.118 150.073 1.00116.83 A C -ATOM 2278 CD2 TYR B 689 -30.126 16.362 151.053 1.00109.68 A C -ATOM 2279 CE1 TYR B 689 -29.979 18.563 149.399 1.00113.89 A C -ATOM 2280 CE2 TYR B 689 -31.253 16.796 150.385 1.00109.18 A C -ATOM 2281 CZ TYR B 689 -31.176 17.896 149.560 1.00110.63 A C -ATOM 2282 OH TYR B 689 -32.304 18.323 148.899 1.00110.99 A O -ATOM 2283 N VAL B 690 -26.176 16.226 154.793 1.00133.39 A N -ATOM 2284 CA VAL B 690 -25.030 15.642 155.474 1.00137.49 A C -ATOM 2285 C VAL B 690 -25.399 14.240 155.935 1.00131.49 A C -ATOM 2286 O VAL B 690 -26.573 13.895 156.085 1.00132.36 A O -ATOM 2287 CB VAL B 690 -24.567 16.476 156.683 1.00139.78 A C -ATOM 2288 CG1 VAL B 690 -24.264 17.905 156.281 1.00142.02 A C -ATOM 2289 CG2 VAL B 690 -25.593 16.412 157.776 1.00127.62 A C -ATOM 2290 N GLY B 691 -24.371 13.435 156.181 1.00132.71 A N -ATOM 2291 CA GLY B 691 -24.586 12.082 156.649 1.00131.12 A C -ATOM 2292 C GLY B 691 -23.555 11.603 157.651 1.00140.80 A C -ATOM 2293 O GLY B 691 -22.351 11.682 157.390 1.00155.29 A O -ATOM 2294 N ILE B 692 -24.010 11.097 158.799 1.00141.50 A N -ATOM 2295 CA ILE B 692 -23.084 10.591 159.806 1.00145.17 A C -ATOM 2296 C ILE B 692 -22.399 9.334 159.286 1.00145.97 A C -ATOM 2297 O ILE B 692 -23.028 8.471 158.657 1.00141.24 A O -ATOM 2298 CB ILE B 692 -23.813 10.334 161.138 1.00138.24 A C -ATOM 2299 CG1 ILE B 692 -24.970 9.346 160.960 1.00140.17 A C -ATOM 2300 CG2 ILE B 692 -24.316 11.642 161.732 1.00132.86 A C -ATOM 2301 CD1 ILE B 692 -24.658 7.925 161.392 1.00140.80 A C -ATOM 2302 N THR B 693 -21.094 9.233 159.532 1.00151.04 A N -ATOM 2303 CA THR B 693 -20.315 8.099 159.051 1.00154.95 A C -ATOM 2304 C THR B 693 -20.600 6.857 159.886 1.00156.06 A C -ATOM 2305 O THR B 693 -21.389 5.997 159.481 1.00150.08 A O -ATOM 2306 CB THR B 693 -18.820 8.423 159.073 1.00158.30 A C -ATOM 2307 CG2 THR B 693 -18.496 9.507 158.054 1.00148.84 A C -ATOM 2308 OG1 THR B 693 -18.446 8.878 160.380 1.00148.74 A O -ATOM 2309 N GLU B 694 -19.963 6.754 161.050 1.00163.82 A N -ATOM 2310 CA GLU B 694 -20.168 5.637 161.958 1.00168.48 A C -ATOM 2311 C GLU B 694 -20.365 6.157 163.374 1.00168.01 A C -ATOM 2312 O GLU B 694 -20.039 7.304 163.691 1.00166.81 A O -ATOM 2313 CB GLU B 694 -18.995 4.647 161.914 1.00167.35 A C -ATOM 2314 CG GLU B 694 -18.938 3.815 160.643 1.00167.71 A C -ATOM 2315 CD GLU B 694 -17.696 4.091 159.819 1.00169.10 A C -ATOM 2316 OE1 GLU B 694 -16.761 4.729 160.346 1.00166.11 A O -ATOM 2317 OE2 GLU B 694 -17.655 3.669 158.644 1.00170.44 A O -ATOM 2318 N LYS B 695 -20.903 5.290 164.227 1.00168.88 A N -ATOM 2319 CA LYS B 695 -21.251 5.628 165.599 1.00172.41 A C -ATOM 2320 C LYS B 695 -20.538 4.674 166.552 1.00179.18 A C -ATOM 2321 O LYS B 695 -20.394 3.489 166.234 1.00183.38 A O -ATOM 2322 CB LYS B 695 -22.770 5.576 165.787 1.00167.09 A C -ATOM 2323 CG LYS B 695 -23.489 6.715 165.081 1.00162.53 A C -ATOM 2324 CD LYS B 695 -22.754 8.029 165.311 1.00160.99 A C -ATOM 2325 CE LYS B 695 -23.356 9.169 164.513 1.00158.70 A C -ATOM 2326 NZ LYS B 695 -22.656 10.456 164.778 1.00161.82 A N -ATOM 2327 N LYS B 696 -20.082 5.149 167.726 1.00178.70 A N -ATOM 2328 CA LYS B 696 -20.324 6.456 168.385 1.00169.66 A C -ATOM 2329 C LYS B 696 -21.809 6.722 168.633 1.00165.60 A C -ATOM 2330 O LYS B 696 -22.297 7.831 168.421 1.00163.98 A O -ATOM 2331 CB LYS B 696 -19.701 7.626 167.603 1.00167.99 A C -ATOM 2332 CG LYS B 696 -18.184 7.694 167.661 1.00168.77 A C -ATOM 2333 CD LYS B 696 -17.678 9.000 167.066 1.00163.31 A C -ATOM 2334 CE LYS B 696 -16.179 9.159 167.260 1.00156.44 A C -ATOM 2335 NZ LYS B 696 -15.701 10.489 166.792 1.00158.86 A N -ATOM 2336 N ALA B 697 -22.513 5.684 169.097 1.00167.64 A N -ATOM 2337 CA ALA B 697 -23.961 5.777 169.265 1.00170.96 A C -ATOM 2338 C ALA B 697 -24.339 6.827 170.301 1.00167.44 A C -ATOM 2339 O ALA B 697 -25.338 7.538 170.140 1.00163.98 A O -ATOM 2340 CB ALA B 697 -24.531 4.412 169.650 1.00169.27 A C -ATOM 2341 N ILE B 698 -23.558 6.937 171.377 1.00165.12 A N -ATOM 2342 CA ILE B 698 -23.839 7.956 172.384 1.00168.37 A C -ATOM 2343 C ILE B 698 -23.480 9.338 171.854 1.00166.61 A C -ATOM 2344 O ILE B 698 -24.168 10.326 172.139 1.00165.85 A O -ATOM 2345 CB ILE B 698 -23.095 7.635 173.693 1.00175.38 A C -ATOM 2346 CG1 ILE B 698 -23.285 6.163 174.065 1.00172.16 A C -ATOM 2347 CG2 ILE B 698 -23.584 8.535 174.817 1.00171.87 A C -ATOM 2348 CD1 ILE B 698 -24.732 5.764 174.271 1.00166.20 A C -ATOM 2349 N LYS B 699 -22.404 9.430 171.072 1.00166.18 A N -ATOM 2350 CA LYS B 699 -22.025 10.688 170.444 1.00163.18 A C -ATOM 2351 C LYS B 699 -22.914 11.041 169.258 1.00162.35 A C -ATOM 2352 O LYS B 699 -22.818 12.161 168.745 1.00158.58 A O -ATOM 2353 CB LYS B 699 -20.559 10.628 169.999 1.00162.80 A C -ATOM 2354 CG LYS B 699 -19.888 11.987 169.852 1.00167.15 A C -ATOM 2355 CD LYS B 699 -18.417 11.843 169.491 1.00166.10 A C -ATOM 2356 CE LYS B 699 -17.766 13.199 169.269 1.00159.55 A C -ATOM 2357 NZ LYS B 699 -17.863 14.070 170.472 1.00153.57 A N -ATOM 2358 N ARG B 700 -23.773 10.118 168.816 1.00168.14 A N -ATOM 2359 CA ARG B 700 -24.692 10.414 167.720 1.00169.52 A C -ATOM 2360 C ARG B 700 -25.631 11.554 168.088 1.00173.39 A C -ATOM 2361 O ARG B 700 -25.792 12.514 167.326 1.00172.55 A O -ATOM 2362 CB ARG B 700 -25.488 9.161 167.352 1.00167.02 A C -ATOM 2363 CG ARG B 700 -26.566 9.397 166.308 1.00166.57 A C -ATOM 2364 CD ARG B 700 -27.290 8.105 165.970 1.00165.09 A C -ATOM 2365 NE ARG B 700 -27.632 7.346 167.169 1.00168.82 A N -ATOM 2366 CZ ARG B 700 -28.697 7.584 167.926 1.00163.42 A C -ATOM 2367 NH1 ARG B 700 -29.533 8.564 167.611 1.00160.79 A N -ATOM 2368 NH2 ARG B 700 -28.929 6.841 169.000 1.00153.44 A N -ATOM 2369 N PHE B 701 -26.269 11.459 169.258 1.00172.77 A N -ATOM 2370 CA PHE B 701 -27.089 12.561 169.750 1.00170.26 A C -ATOM 2371 C PHE B 701 -26.263 13.827 169.932 1.00168.26 A C -ATOM 2372 O PHE B 701 -26.790 14.938 169.803 1.00162.94 A O -ATOM 2373 CB PHE B 701 -27.764 12.155 171.063 1.00175.31 A C -ATOM 2374 CG PHE B 701 -28.018 13.301 172.002 1.00173.87 A C -ATOM 2375 CD1 PHE B 701 -29.099 14.145 171.811 1.00168.40 A C -ATOM 2376 CD2 PHE B 701 -27.181 13.526 173.084 1.00170.34 A C -ATOM 2377 CE1 PHE B 701 -29.336 15.198 172.675 1.00166.02 A C -ATOM 2378 CE2 PHE B 701 -27.413 14.577 173.951 1.00170.56 A C -ATOM 2379 CZ PHE B 701 -28.492 15.413 173.747 1.00165.98 A C -ATOM 2380 N GLN B 702 -24.968 13.680 170.215 1.00169.92 A N -ATOM 2381 CA GLN B 702 -24.099 14.838 170.380 1.00175.10 A C -ATOM 2382 C GLN B 702 -23.673 15.410 169.032 1.00169.30 A C -ATOM 2383 O GLN B 702 -23.803 16.616 168.795 1.00167.63 A O -ATOM 2384 CB GLN B 702 -22.875 14.455 171.216 1.00179.75 A C -ATOM 2385 CG GLN B 702 -22.329 15.581 172.080 1.00180.72 A C -ATOM 2386 CD GLN B 702 -21.985 16.819 171.278 1.00186.62 A C -ATOM 2387 NE2 GLN B 702 -21.084 16.670 170.314 1.00181.44 A N -ATOM 2388 OE1 GLN B 702 -22.520 17.897 171.524 1.00185.20 A O -ATOM 2389 N ILE B 703 -23.161 14.557 168.140 1.00164.62 A N -ATOM 2390 CA ILE B 703 -22.645 15.029 166.856 1.00162.89 A C -ATOM 2391 C ILE B 703 -23.730 15.760 166.075 1.00163.01 A C -ATOM 2392 O ILE B 703 -23.472 16.790 165.441 1.00159.13 A O -ATOM 2393 CB ILE B 703 -22.057 13.852 166.052 1.00160.16 A C -ATOM 2394 CG1 ILE B 703 -20.704 13.435 166.632 1.00161.98 A C -ATOM 2395 CG2 ILE B 703 -21.914 14.214 164.580 1.00157.38 A C -ATOM 2396 CD1 ILE B 703 -20.030 12.314 165.871 1.00153.09 A C -ATOM 2397 N MET B 704 -24.963 15.258 166.128 1.00162.16 A N -ATOM 2398 CA MET B 704 -26.062 15.886 165.404 1.00161.32 A C -ATOM 2399 C MET B 704 -26.530 17.191 166.035 1.00158.65 A C -ATOM 2400 O MET B 704 -27.403 17.849 165.458 1.00151.36 A O -ATOM 2401 CB MET B 704 -27.241 14.916 165.300 1.00163.03 A C -ATOM 2402 CG MET B 704 -28.021 14.745 166.594 1.00173.64 A C -ATOM 2403 SD MET B 704 -29.415 13.613 166.428 1.00168.64 A S -ATOM 2404 CE MET B 704 -30.345 14.001 167.909 1.00160.88 A C -ATOM 2405 N ASN B 705 -25.986 17.587 167.186 1.00158.50 A N -ATOM 2406 CA ASN B 705 -26.443 18.784 167.882 1.00157.01 A C -ATOM 2407 C ASN B 705 -25.529 19.986 167.690 1.00156.08 A C -ATOM 2408 O ASN B 705 -26.020 21.115 167.596 1.00153.78 A O -ATOM 2409 CB ASN B 705 -26.602 18.502 169.378 1.00157.25 A C -ATOM 2410 CG ASN B 705 -28.053 18.369 169.789 1.00158.39 A C -ATOM 2411 ND2 ASN B 705 -28.494 17.139 170.023 1.00164.93 A N -ATOM 2412 OD1 ASN B 705 -28.772 19.364 169.896 1.00155.43 A O -ATOM 2413 N GLU B 706 -24.210 19.783 167.635 1.00157.78 A N -ATOM 2414 CA GLU B 706 -23.318 20.902 167.352 1.00157.32 A C -ATOM 2415 C GLU B 706 -23.517 21.444 165.944 1.00153.56 A C -ATOM 2416 O GLU B 706 -23.081 22.563 165.655 1.00153.20 A O -ATOM 2417 CB GLU B 706 -21.856 20.494 167.551 1.00170.08 A C -ATOM 2418 CG GLU B 706 -21.289 19.626 166.442 1.00171.70 A C -ATOM 2419 CD GLU B 706 -21.015 18.208 166.897 1.00174.17 A C -ATOM 2420 OE1 GLU B 706 -21.408 17.860 168.030 1.00178.24 A O -ATOM 2421 OE2 GLU B 706 -20.405 17.441 166.124 1.00172.62 A O -ATOM 2422 N ILE B 707 -24.162 20.672 165.065 1.00148.92 A N -ATOM 2423 CA ILE B 707 -24.533 21.160 163.739 1.00147.70 A C -ATOM 2424 C ILE B 707 -25.814 21.978 163.770 1.00144.79 A C -ATOM 2425 O ILE B 707 -26.159 22.616 162.768 1.00141.55 A O -ATOM 2426 CB ILE B 707 -24.655 19.963 162.778 1.00143.77 A C -ATOM 2427 CG1 ILE B 707 -23.578 18.928 163.112 1.00148.84 A C -ATOM 2428 CG2 ILE B 707 -24.520 20.412 161.329 1.00140.34 A C -ATOM 2429 CD1 ILE B 707 -23.645 17.666 162.287 1.00143.98 A C -ATOM 2430 N VAL B 708 -26.518 21.993 164.902 1.00140.26 A N -ATOM 2431 CA VAL B 708 -27.726 22.802 165.017 1.00135.78 A C -ATOM 2432 C VAL B 708 -27.391 24.236 165.418 1.00134.94 A C -ATOM 2433 O VAL B 708 -28.122 25.168 165.063 1.00133.54 A O -ATOM 2434 CB VAL B 708 -28.701 22.156 166.018 1.00132.21 A C -ATOM 2435 CG1 VAL B 708 -30.032 22.897 166.036 1.00126.07 A C -ATOM 2436 CG2 VAL B 708 -28.910 20.689 165.684 1.00133.86 A C -ATOM 2437 N TYR B 709 -26.287 24.444 166.138 1.00139.08 A N -ATOM 2438 CA TYR B 709 -26.004 25.765 166.692 1.00146.41 A C -ATOM 2439 C TYR B 709 -25.556 26.745 165.613 1.00147.96 A C -ATOM 2440 O TYR B 709 -26.187 27.788 165.407 1.00148.05 A O -ATOM 2441 CB TYR B 709 -24.947 25.668 167.793 1.00148.93 A C -ATOM 2442 CG TYR B 709 -24.431 27.025 168.207 1.00145.62 A C -ATOM 2443 CD1 TYR B 709 -25.283 27.968 168.768 1.00145.60 A C -ATOM 2444 CD2 TYR B 709 -23.101 27.373 168.018 1.00150.01 A C -ATOM 2445 CE1 TYR B 709 -24.823 29.214 169.140 1.00151.81 A C -ATOM 2446 CE2 TYR B 709 -22.631 28.618 168.389 1.00155.56 A C -ATOM 2447 CZ TYR B 709 -23.497 29.534 168.948 1.00155.84 A C -ATOM 2448 OH TYR B 709 -23.035 30.775 169.317 1.00160.82 A O -ATOM 2449 N GLU B 710 -24.455 26.436 164.920 1.00148.09 A N -ATOM 2450 CA GLU B 710 -23.907 27.371 163.942 1.00150.21 A C -ATOM 2451 C GLU B 710 -24.873 27.662 162.801 1.00151.22 A C -ATOM 2452 O GLU B 710 -24.635 28.605 162.038 1.00149.06 A O -ATOM 2453 CB GLU B 710 -22.584 26.845 163.377 1.00149.80 A C -ATOM 2454 CG GLU B 710 -22.718 25.736 162.342 1.00144.96 A C -ATOM 2455 CD GLU B 710 -23.053 24.392 162.955 1.00145.43 A C -ATOM 2456 OE1 GLU B 710 -24.020 24.317 163.739 1.00143.81 A O -ATOM 2457 OE2 GLU B 710 -22.343 23.409 162.656 1.00150.22 A O -ATOM 2458 N LYS B 711 -25.945 26.879 162.660 1.00151.47 A N -ATOM 2459 CA LYS B 711 -27.012 27.244 161.738 1.00152.97 A C -ATOM 2460 C LYS B 711 -27.857 28.390 162.277 1.00156.26 A C -ATOM 2461 O LYS B 711 -28.473 29.115 161.490 1.00159.28 A O -ATOM 2462 CB LYS B 711 -27.890 26.027 161.442 1.00146.49 A C -ATOM 2463 CG LYS B 711 -28.084 25.757 159.959 1.00149.15 A C -ATOM 2464 CD LYS B 711 -26.762 25.456 159.268 1.00142.63 A C -ATOM 2465 CE LYS B 711 -26.205 24.106 159.688 1.00138.15 A C -ATOM 2466 NZ LYS B 711 -25.019 23.719 158.875 1.00121.66 A N -ATOM 2467 N ILE B 712 -27.900 28.569 163.601 1.00152.64 A N -ATOM 2468 CA ILE B 712 -28.511 29.763 164.183 1.00149.66 A C -ATOM 2469 C ILE B 712 -27.560 30.948 164.158 1.00153.17 A C -ATOM 2470 O ILE B 712 -27.964 32.069 164.491 1.00149.63 A O -ATOM 2471 CB ILE B 712 -28.961 29.504 165.634 1.00151.75 A C -ATOM 2472 CG1 ILE B 712 -29.389 28.047 165.820 1.00142.37 A C -ATOM 2473 CG2 ILE B 712 -30.113 30.425 166.016 1.00149.87 A C -ATOM 2474 CD1 ILE B 712 -30.675 27.682 165.120 1.00128.34 A C -ATOM 2475 N MET B 713 -26.305 30.731 163.758 1.00161.08 A N -ATOM 2476 CA MET B 713 -25.280 31.765 163.788 1.00171.37 A C -ATOM 2477 C MET B 713 -25.275 32.646 162.546 1.00172.77 A C -ATOM 2478 O MET B 713 -24.709 33.745 162.590 1.00171.88 A O -ATOM 2479 CB MET B 713 -23.898 31.123 163.960 1.00171.64 A C -ATOM 2480 CG MET B 713 -22.811 32.071 164.443 1.00180.66 A C -ATOM 2481 SD MET B 713 -21.163 31.343 164.345 1.00191.33 A S -ATOM 2482 CE MET B 713 -21.393 29.847 165.302 1.00156.08 A C -ATOM 2483 N GLU B 714 -25.879 32.193 161.444 1.00170.53 A N -ATOM 2484 CA GLU B 714 -25.920 33.000 160.227 1.00172.82 A C -ATOM 2485 C GLU B 714 -26.578 34.349 160.490 1.00173.55 A C -ATOM 2486 O GLU B 714 -25.984 35.407 160.252 1.00172.36 A O -ATOM 2487 CB GLU B 714 -26.661 32.248 159.118 1.00168.21 A C -ATOM 2488 CG GLU B 714 -25.758 31.496 158.153 1.00163.12 A C -ATOM 2489 CD GLU B 714 -25.278 30.172 158.711 1.00154.78 A C -ATOM 2490 OE1 GLU B 714 -25.828 29.727 159.740 1.00161.27 A O -ATOM 2491 OE2 GLU B 714 -24.353 29.577 158.121 1.00139.85 A O -ATOM 2492 N HIS B 715 -27.811 34.327 160.987 1.00174.98 A N -ATOM 2493 CA HIS B 715 -28.540 35.534 161.341 1.00175.34 A C -ATOM 2494 C HIS B 715 -29.034 35.414 162.774 1.00169.31 A C -ATOM 2495 O HIS B 715 -29.525 34.357 163.182 1.00161.94 A O -ATOM 2496 CB HIS B 715 -29.720 35.773 160.393 1.00176.81 A C -ATOM 2497 CG HIS B 715 -29.371 35.626 158.944 1.00181.59 A C -ATOM 2498 CD2 HIS B 715 -28.960 36.535 158.029 1.00181.09 A C -ATOM 2499 ND1 HIS B 715 -29.431 34.418 158.283 1.00182.18 A N -ATOM 2500 CE1 HIS B 715 -29.071 34.589 157.024 1.00183.81 A C -ATOM 2501 NE2 HIS B 715 -28.780 35.865 156.843 1.00186.28 A N -ATOM 2502 N ALA B 716 -28.892 36.498 163.535 1.00170.67 A N -ATOM 2503 CA ALA B 716 -29.334 36.513 164.923 1.00169.24 A C -ATOM 2504 C ALA B 716 -30.838 36.297 165.007 1.00172.90 A C -ATOM 2505 O ALA B 716 -31.295 35.233 165.439 1.00174.20 A O -ATOM 2506 CB ALA B 716 -28.943 37.830 165.598 1.00174.42 A C -ATOM 2507 N GLY B 717 -31.614 37.293 164.585 1.00172.61 A N -ATOM 2508 CA GLY B 717 -33.059 37.198 164.623 1.00171.76 A C -ATOM 2509 C GLY B 717 -33.685 36.905 163.276 1.00169.67 A C -ATOM 2510 O GLY B 717 -34.803 36.386 163.204 1.00167.26 A O -ATOM 2511 N LYS B 718 -32.973 37.234 162.197 1.00166.59 A N -ATOM 2512 CA LYS B 718 -33.493 37.004 160.855 1.00169.55 A C -ATOM 2513 C LYS B 718 -33.563 35.525 160.494 1.00165.54 A C -ATOM 2514 O LYS B 718 -34.230 35.177 159.515 1.00156.96 A O -ATOM 2515 CB LYS B 718 -32.635 37.754 159.832 1.00171.29 A C -ATOM 2516 CG LYS B 718 -33.366 38.133 158.553 1.00167.54 A C -ATOM 2517 CD LYS B 718 -34.555 39.031 158.852 1.00156.84 A C -ATOM 2518 CE LYS B 718 -34.608 40.216 157.902 1.00152.94 A C -ATOM 2519 NZ LYS B 718 -34.879 39.799 156.499 1.00155.36 A N -ATOM 2520 N ASN B 719 -32.904 34.654 161.258 1.00164.01 A N -ATOM 2521 CA ASN B 719 -32.940 33.210 161.037 1.00158.15 A C -ATOM 2522 C ASN B 719 -33.961 32.609 162.000 1.00160.07 A C -ATOM 2523 O ASN B 719 -33.661 32.381 163.174 1.00161.58 A O -ATOM 2524 CB ASN B 719 -31.559 32.593 161.238 1.00154.22 A C -ATOM 2525 CG ASN B 719 -30.895 32.207 159.931 1.00151.73 A C -ATOM 2526 ND2 ASN B 719 -30.003 31.223 159.988 1.00150.36 A N -ATOM 2527 OD1 ASN B 719 -31.177 32.786 158.883 1.00150.50 A O -ATOM 2528 N GLN B 720 -35.166 32.348 161.499 1.00152.47 A N -ATOM 2529 CA GLN B 720 -36.233 31.770 162.306 1.00147.39 A C -ATOM 2530 C GLN B 720 -36.237 30.255 162.128 1.00145.42 A C -ATOM 2531 O GLN B 720 -36.243 29.758 160.997 1.00145.46 A O -ATOM 2532 CB GLN B 720 -37.584 32.370 161.914 1.00145.06 A C -ATOM 2533 CG GLN B 720 -38.591 32.410 163.046 1.00150.05 A C -ATOM 2534 CD GLN B 720 -39.071 31.032 163.441 1.00157.44 A C -ATOM 2535 NE2 GLN B 720 -39.074 30.755 164.736 1.00159.81 A N -ATOM 2536 OE1 GLN B 720 -39.435 30.223 162.590 1.00158.17 A O -ATOM 2537 N VAL B 721 -36.237 29.524 163.248 1.00143.49 A N -ATOM 2538 CA VAL B 721 -35.901 28.104 163.278 1.00143.92 A C -ATOM 2539 C VAL B 721 -36.970 27.360 164.084 1.00151.19 A C -ATOM 2540 O VAL B 721 -37.766 27.970 164.799 1.00152.21 A O -ATOM 2541 CB VAL B 721 -34.494 27.878 163.875 1.00132.51 A C -ATOM 2542 CG1 VAL B 721 -33.946 26.552 163.462 1.00124.15 A C -ATOM 2543 CG2 VAL B 721 -33.542 28.996 163.461 1.00130.79 A C -ATOM 2544 N LEU B 722 -36.989 26.019 163.966 1.00154.98 A N -ATOM 2545 CA LEU B 722 -38.050 25.233 164.611 1.00164.36 A C -ATOM 2546 C LEU B 722 -37.647 23.865 165.155 1.00162.71 A C -ATOM 2547 O LEU B 722 -38.432 23.300 165.918 1.00160.93 A O -ATOM 2548 CB LEU B 722 -39.224 25.000 163.652 1.00159.71 A C -ATOM 2549 CG LEU B 722 -39.838 26.086 162.783 1.00155.09 A C -ATOM 2550 CD1 LEU B 722 -39.058 26.131 161.493 1.00153.33 A C -ATOM 2551 CD2 LEU B 722 -41.308 25.795 162.522 1.00155.84 A C -ATOM 2552 N VAL B 723 -36.496 23.299 164.789 1.00155.42 A N -ATOM 2553 CA VAL B 723 -36.086 21.903 165.019 1.00152.88 A C -ATOM 2554 C VAL B 723 -37.199 20.859 165.052 1.00153.40 A C -ATOM 2555 O VAL B 723 -37.985 20.767 166.001 1.00162.67 A O -ATOM 2556 CB VAL B 723 -35.160 21.794 166.251 1.00160.15 A C -ATOM 2557 CG1 VAL B 723 -35.786 22.329 167.490 1.00159.28 A C -ATOM 2558 CG2 VAL B 723 -34.713 20.350 166.442 1.00158.28 A C -ATOM 2559 N PHE B 724 -37.228 20.034 164.004 1.00137.75 A N -ATOM 2560 CA PHE B 724 -38.162 18.925 163.878 1.00132.47 A C -ATOM 2561 C PHE B 724 -37.572 17.682 164.533 1.00133.05 A C -ATOM 2562 O PHE B 724 -36.427 17.310 164.255 1.00131.68 A O -ATOM 2563 CB PHE B 724 -38.458 18.639 162.404 1.00126.57 A C -ATOM 2564 CG PHE B 724 -39.655 19.369 161.865 1.00113.45 A C -ATOM 2565 CD1 PHE B 724 -40.937 18.921 162.129 1.00111.02 A C -ATOM 2566 CD2 PHE B 724 -39.496 20.502 161.083 1.00109.52 A C -ATOM 2567 CE1 PHE B 724 -42.037 19.591 161.626 1.00109.53 A C -ATOM 2568 CE2 PHE B 724 -40.591 21.176 160.581 1.00101.48 A C -ATOM 2569 CZ PHE B 724 -41.863 20.720 160.853 1.00104.20 A C -ATOM 2570 N VAL B 725 -38.359 17.039 165.393 1.00134.23 A N -ATOM 2571 CA VAL B 725 -37.942 15.804 166.049 1.00133.60 A C -ATOM 2572 C VAL B 725 -38.936 14.696 165.723 1.00132.13 A C -ATOM 2573 O VAL B 725 -39.588 14.723 164.674 1.00135.22 A O -ATOM 2574 CB VAL B 725 -37.794 16.000 167.570 1.00140.25 A C -ATOM 2575 CG1 VAL B 725 -36.775 17.090 167.865 1.00138.75 A C -ATOM 2576 CG2 VAL B 725 -39.139 16.347 168.208 1.00143.42 A C -ATOM 2577 N HIS B 726 -39.047 13.705 166.609 1.00134.74 A N -ATOM 2578 CA HIS B 726 -40.012 12.630 166.420 1.00139.66 A C -ATOM 2579 C HIS B 726 -40.844 12.404 167.677 1.00148.15 A C -ATOM 2580 O HIS B 726 -42.074 12.319 167.605 1.00156.06 A O -ATOM 2581 CB HIS B 726 -39.298 11.339 166.015 1.00130.07 A C -ATOM 2582 CG HIS B 726 -39.175 11.160 164.535 1.00139.31 A C -ATOM 2583 CD2 HIS B 726 -40.068 11.357 163.537 1.00144.30 A C -ATOM 2584 ND1 HIS B 726 -38.009 10.743 163.929 1.00130.66 A N -ATOM 2585 CE1 HIS B 726 -38.193 10.680 162.623 1.00132.17 A C -ATOM 2586 NE2 HIS B 726 -39.433 11.048 162.358 1.00139.93 A N -ATOM 2587 N SER B 727 -40.187 12.312 168.830 1.00138.35 A N -ATOM 2588 CA SER B 727 -40.883 12.027 170.076 1.00142.23 A C -ATOM 2589 C SER B 727 -41.506 13.292 170.656 1.00142.88 A C -ATOM 2590 O SER B 727 -41.055 14.411 170.395 1.00139.20 A O -ATOM 2591 CB SER B 727 -39.929 11.403 171.094 1.00148.08 A C -ATOM 2592 OG SER B 727 -39.491 10.127 170.662 1.00155.19 A O -ATOM 2593 N ARG B 728 -42.557 13.100 171.457 1.00148.77 A N -ATOM 2594 CA ARG B 728 -43.266 14.238 172.034 1.00145.53 A C -ATOM 2595 C ARG B 728 -42.413 14.949 173.076 1.00149.08 A C -ATOM 2596 O ARG B 728 -42.328 16.182 173.084 1.00146.86 A O -ATOM 2597 CB ARG B 728 -44.595 13.783 172.640 1.00144.11 A C -ATOM 2598 CG ARG B 728 -44.535 12.452 173.372 1.00151.72 A C -ATOM 2599 CD ARG B 728 -45.873 12.124 174.017 1.00146.66 A C -ATOM 2600 NE ARG B 728 -46.998 12.617 173.226 1.00143.81 A N -ATOM 2601 CZ ARG B 728 -47.523 11.974 172.188 1.00132.32 A C -ATOM 2602 NH1 ARG B 728 -47.028 10.804 171.810 1.00131.69 A N -ATOM 2603 NH2 ARG B 728 -48.545 12.502 171.528 1.00124.60 A N -ATOM 2604 N LYS B 729 -41.775 14.192 173.970 1.00153.39 A N -ATOM 2605 CA LYS B 729 -40.914 14.806 174.972 1.00154.40 A C -ATOM 2606 C LYS B 729 -39.560 15.210 174.406 1.00150.65 A C -ATOM 2607 O LYS B 729 -38.875 16.043 175.010 1.00151.39 A O -ATOM 2608 CB LYS B 729 -40.720 13.863 176.162 1.00153.73 A C -ATOM 2609 CG LYS B 729 -40.171 14.546 177.409 1.00155.86 A C -ATOM 2610 CD LYS B 729 -40.985 15.785 177.759 1.00162.82 A C -ATOM 2611 CE LYS B 729 -40.356 16.562 178.905 1.00156.74 A C -ATOM 2612 NZ LYS B 729 -40.313 15.770 180.164 1.00151.47 A N -ATOM 2613 N GLU B 730 -39.163 14.654 173.258 1.00149.96 A N -ATOM 2614 CA GLU B 730 -37.934 15.099 172.614 1.00147.42 A C -ATOM 2615 C GLU B 730 -38.017 16.543 172.142 1.00144.04 A C -ATOM 2616 O GLU B 730 -37.002 17.089 171.694 1.00139.38 A O -ATOM 2617 CB GLU B 730 -37.581 14.184 171.442 1.00142.40 A C -ATOM 2618 CG GLU B 730 -36.287 13.412 171.653 1.00138.50 A C -ATOM 2619 CD GLU B 730 -35.865 12.622 170.432 1.00146.08 A C -ATOM 2620 OE1 GLU B 730 -36.742 12.272 169.615 1.00150.09 A O -ATOM 2621 OE2 GLU B 730 -34.654 12.350 170.290 1.00144.26 A O -ATOM 2622 N THR B 731 -39.193 17.170 172.228 1.00144.57 A N -ATOM 2623 CA THR B 731 -39.276 18.617 172.096 1.00144.16 A C -ATOM 2624 C THR B 731 -38.573 19.334 173.239 1.00148.14 A C -ATOM 2625 O THR B 731 -38.391 20.553 173.168 1.00145.51 A O -ATOM 2626 CB THR B 731 -40.735 19.075 172.028 1.00145.14 A C -ATOM 2627 CG2 THR B 731 -41.340 19.138 173.421 1.00150.63 A C -ATOM 2628 OG1 THR B 731 -40.797 20.381 171.444 1.00140.21 A O -ATOM 2629 N GLY B 732 -38.189 18.613 174.287 1.00156.74 A N -ATOM 2630 CA GLY B 732 -37.403 19.180 175.360 1.00159.60 A C -ATOM 2631 C GLY B 732 -35.987 18.644 175.360 1.00157.62 A C -ATOM 2632 O GLY B 732 -35.049 19.371 175.690 1.00161.65 A O -ATOM 2633 N LYS B 733 -35.823 17.375 174.976 1.00153.19 A N -ATOM 2634 CA LYS B 733 -34.504 16.748 174.990 1.00151.11 A C -ATOM 2635 C LYS B 733 -33.530 17.492 174.084 1.00161.52 A C -ATOM 2636 O LYS B 733 -32.469 17.947 174.528 1.00163.40 A O -ATOM 2637 CB LYS B 733 -34.617 15.280 174.575 1.00150.76 A C -ATOM 2638 CG LYS B 733 -33.286 14.638 174.209 1.00147.09 A C -ATOM 2639 CD LYS B 733 -33.445 13.157 173.909 1.00146.09 A C -ATOM 2640 CE LYS B 733 -32.269 12.628 173.104 1.00153.70 A C -ATOM 2641 NZ LYS B 733 -32.201 13.252 171.753 1.00152.85 A N -ATOM 2642 N THR B 734 -33.873 17.620 172.799 1.00166.29 A N -ATOM 2643 CA THR B 734 -33.034 18.400 171.896 1.00166.88 A C -ATOM 2644 C THR B 734 -33.063 19.881 172.256 1.00165.97 A C -ATOM 2645 O THR B 734 -32.102 20.606 171.976 1.00169.70 A O -ATOM 2646 CB THR B 734 -33.474 18.186 170.447 1.00161.16 A C -ATOM 2647 CG2 THR B 734 -32.379 18.629 169.486 1.00158.60 A C -ATOM 2648 OG1 THR B 734 -33.745 16.796 170.231 1.00154.14 A O -ATOM 2649 N ALA B 735 -34.150 20.344 172.878 1.00159.87 A N -ATOM 2650 CA ALA B 735 -34.189 21.695 173.422 1.00159.39 A C -ATOM 2651 C ALA B 735 -33.405 21.817 174.722 1.00169.54 A C -ATOM 2652 O ALA B 735 -33.055 22.934 175.116 1.00171.26 A O -ATOM 2653 CB ALA B 735 -35.636 22.137 173.647 1.00159.05 A C -ATOM 2654 N ARG B 736 -33.141 20.700 175.402 1.00170.67 A N -ATOM 2655 CA ARG B 736 -32.190 20.680 176.505 1.00169.36 A C -ATOM 2656 C ARG B 736 -30.774 20.385 176.040 1.00166.80 A C -ATOM 2657 O ARG B 736 -29.822 20.689 176.768 1.00173.85 A O -ATOM 2658 CB ARG B 736 -32.593 19.638 177.554 1.00162.35 A C -ATOM 2659 CG ARG B 736 -33.711 20.071 178.485 1.00153.03 A C -ATOM 2660 CD ARG B 736 -34.554 18.873 178.889 1.00145.81 A C -ATOM 2661 NE ARG B 736 -33.726 17.703 179.165 1.00144.12 A N -ATOM 2662 CZ ARG B 736 -34.186 16.457 179.220 1.00147.98 A C -ATOM 2663 NH1 ARG B 736 -33.358 15.454 179.478 1.00149.35 A N -ATOM 2664 NH2 ARG B 736 -35.473 16.213 179.013 1.00144.52 A N -ATOM 2665 N ALA B 737 -30.619 19.788 174.855 1.00169.15 A N -ATOM 2666 CA ALA B 737 -29.286 19.566 174.309 1.00167.74 A C -ATOM 2667 C ALA B 737 -28.537 20.881 174.155 1.00167.92 A C -ATOM 2668 O ALA B 737 -27.356 20.974 174.505 1.00172.22 A O -ATOM 2669 CB ALA B 737 -29.383 18.835 172.971 1.00165.54 A C -ATOM 2670 N ILE B 738 -29.208 21.914 173.643 1.00168.40 A N -ATOM 2671 CA ILE B 738 -28.609 23.244 173.648 1.00168.69 A C -ATOM 2672 C ILE B 738 -28.453 23.747 175.078 1.00172.52 A C -ATOM 2673 O ILE B 738 -27.434 24.353 175.431 1.00174.65 A O -ATOM 2674 CB ILE B 738 -29.438 24.216 172.786 1.00161.75 A C -ATOM 2675 CG1 ILE B 738 -30.881 24.290 173.287 1.00160.93 A C -ATOM 2676 CG2 ILE B 738 -29.407 23.791 171.326 1.00149.14 A C -ATOM 2677 CD1 ILE B 738 -31.416 25.695 173.399 1.00150.94 A C -ATOM 2678 N ARG B 739 -29.445 23.480 175.932 1.00171.83 A N -ATOM 2679 CA ARG B 739 -29.386 23.912 177.323 1.00174.32 A C -ATOM 2680 C ARG B 739 -28.300 23.184 178.106 1.00176.90 A C -ATOM 2681 O ARG B 739 -27.920 23.641 179.189 1.00179.80 A O -ATOM 2682 CB ARG B 739 -30.754 23.707 177.983 1.00168.99 A C -ATOM 2683 CG ARG B 739 -30.948 24.410 179.323 1.00156.37 A C -ATOM 2684 CD ARG B 739 -30.569 25.881 179.251 1.00158.65 A C -ATOM 2685 NE ARG B 739 -31.104 26.536 178.060 1.00164.06 A N -ATOM 2686 CZ ARG B 739 -32.203 27.280 178.042 1.00164.69 A C -ATOM 2687 NH1 ARG B 739 -32.609 27.836 176.909 1.00162.42 A N -ATOM 2688 NH2 ARG B 739 -32.896 27.474 179.156 1.00163.54 A N -ATOM 2689 N ASP B 740 -27.789 22.071 177.581 1.00176.96 A N -ATOM 2690 CA ASP B 740 -26.692 21.338 178.200 1.00171.38 A C -ATOM 2691 C ASP B 740 -25.396 21.494 177.415 1.00177.10 A C -ATOM 2692 O ASP B 740 -24.384 21.930 177.971 1.00183.30 A O -ATOM 2693 CB ASP B 740 -27.060 19.853 178.337 1.00163.35 A C -ATOM 2694 CG ASP B 740 -28.258 19.630 179.241 1.00159.67 A C -ATOM 2695 OD1 ASP B 740 -28.821 20.625 179.744 1.00161.92 A O -ATOM 2696 OD2 ASP B 740 -28.638 18.458 179.446 1.00152.47 A O -ATOM 2697 N MET B 741 -25.401 21.146 176.126 1.00178.23 A N -ATOM 2698 CA MET B 741 -24.198 21.281 175.309 1.00183.11 A C -ATOM 2699 C MET B 741 -23.843 22.749 175.097 1.00182.60 A C -ATOM 2700 O MET B 741 -22.800 23.221 175.563 1.00185.90 A O -ATOM 2701 CB MET B 741 -24.392 20.555 173.972 1.00188.62 A C -ATOM 2702 CG MET B 741 -23.600 21.108 172.791 1.00190.60 A C -ATOM 2703 SD MET B 741 -21.874 20.605 172.756 1.00208.31 A S -ATOM 2704 CE MET B 741 -21.327 21.398 171.246 1.00202.72 A C -ATOM 2705 N CYS B 742 -24.717 23.501 174.424 1.00178.48 A N -ATOM 2706 CA CYS B 742 -24.395 24.876 174.059 1.00176.27 A C -ATOM 2707 C CYS B 742 -24.245 25.794 175.266 1.00180.57 A C -ATOM 2708 O CYS B 742 -23.761 26.919 175.107 1.00184.14 A O -ATOM 2709 CB CYS B 742 -25.462 25.427 173.111 1.00174.72 A C -ATOM 2710 SG CYS B 742 -24.929 26.840 172.120 1.00181.16 A S -ATOM 2711 N LEU B 743 -24.632 25.344 176.461 1.00183.84 A N -ATOM 2712 CA LEU B 743 -24.470 26.164 177.657 1.00182.98 A C -ATOM 2713 C LEU B 743 -23.045 26.089 178.194 1.00180.47 A C -ATOM 2714 O LEU B 743 -22.405 27.121 178.425 1.00179.17 A O -ATOM 2715 CB LEU B 743 -25.471 25.730 178.732 1.00179.35 A C -ATOM 2716 CG LEU B 743 -25.495 26.511 180.050 1.00166.88 A C -ATOM 2717 CD1 LEU B 743 -26.924 26.704 180.525 1.00174.79 A C -ATOM 2718 CD2 LEU B 743 -24.680 25.809 181.125 1.00167.73 A C -ATOM 2719 N GLU B 744 -22.532 24.876 178.396 1.00179.52 A N -ATOM 2720 CA GLU B 744 -21.246 24.680 179.052 1.00185.72 A C -ATOM 2721 C GLU B 744 -20.058 24.734 178.100 1.00187.59 A C -ATOM 2722 O GLU B 744 -18.920 24.842 178.568 1.00190.67 A O -ATOM 2723 CB GLU B 744 -21.238 23.343 179.802 1.00187.16 A C -ATOM 2724 CG GLU B 744 -21.980 23.384 181.129 1.00188.54 A C -ATOM 2725 CD GLU B 744 -22.235 22.006 181.703 1.00186.07 A C -ATOM 2726 OE1 GLU B 744 -21.583 21.040 181.252 1.00189.13 A O -ATOM 2727 OE2 GLU B 744 -23.090 21.888 182.604 1.00178.91 A O -ATOM 2728 N LYS B 745 -20.280 24.661 176.788 1.00186.49 A N -ATOM 2729 CA LYS B 745 -19.174 24.761 175.839 1.00189.19 A C -ATOM 2730 C LYS B 745 -18.880 26.216 175.482 1.00184.76 A C -ATOM 2731 O LYS B 745 -17.750 26.686 175.645 1.00188.20 A O -ATOM 2732 CB LYS B 745 -19.474 23.951 174.573 1.00192.83 A C -ATOM 2733 CG LYS B 745 -19.939 22.529 174.824 1.00194.33 A C -ATOM 2734 CD LYS B 745 -19.004 21.748 175.727 1.00192.86 A C -ATOM 2735 CE LYS B 745 -19.572 20.364 176.008 1.00186.98 A C -ATOM 2736 NZ LYS B 745 -18.689 19.553 176.889 1.00175.13 A N -ATOM 2737 N ASP B 746 -19.889 26.938 174.995 1.00186.22 A N -ATOM 2738 CA ASP B 746 -19.704 28.333 174.619 1.00188.57 A C -ATOM 2739 C ASP B 746 -20.954 29.156 174.906 1.00187.31 A C -ATOM 2740 O ASP B 746 -21.635 28.938 175.913 1.00182.24 A O -ATOM 2741 CB ASP B 746 -19.319 28.443 173.140 1.00192.06 A C -ATOM 2742 CG ASP B 746 -20.304 27.739 172.223 1.00190.94 A C -ATOM 2743 OD1 ASP B 746 -21.197 27.028 172.732 1.00191.21 A O -ATOM 2744 OD2 ASP B 746 -20.185 27.898 170.989 1.00187.79 A O -ATOM 2745 N THR B 747 -21.259 30.105 174.024 1.00187.76 A N -ATOM 2746 CA THR B 747 -22.409 30.987 174.190 1.00184.75 A C -ATOM 2747 C THR B 747 -23.689 30.240 173.829 1.00185.53 A C -ATOM 2748 O THR B 747 -23.904 29.879 172.667 1.00184.31 A O -ATOM 2749 CB THR B 747 -22.231 32.243 173.339 1.00182.88 A C -ATOM 2750 CG2 THR B 747 -21.697 31.902 171.953 1.00184.74 A C -ATOM 2751 OG1 THR B 747 -23.477 32.940 173.230 1.00187.04 A O -ATOM 2752 N LEU B 748 -24.538 30.000 174.827 1.00186.72 A N -ATOM 2753 CA LEU B 748 -25.832 29.354 174.611 1.00181.57 A C -ATOM 2754 C LEU B 748 -26.788 30.392 174.041 1.00185.06 A C -ATOM 2755 O LEU B 748 -27.542 31.043 174.768 1.00178.21 A O -ATOM 2756 CB LEU B 748 -26.362 28.747 175.905 1.00171.94 A C -ATOM 2757 CG LEU B 748 -27.811 28.246 175.903 1.00163.82 A C -ATOM 2758 CD1 LEU B 748 -28.083 27.320 174.729 1.00173.62 A C -ATOM 2759 CD2 LEU B 748 -28.137 27.563 177.211 1.00168.35 A C -ATOM 2760 N GLY B 749 -26.742 30.545 172.716 1.00191.85 A N -ATOM 2761 CA GLY B 749 -27.599 31.459 171.986 1.00193.86 A C -ATOM 2762 C GLY B 749 -27.845 32.777 172.688 1.00197.95 A C -ATOM 2763 O GLY B 749 -28.995 33.212 172.808 1.00203.02 A O -ATOM 2764 N LEU B 750 -26.776 33.406 173.181 1.00188.10 A N -ATOM 2765 CA LEU B 750 -26.895 34.660 173.918 1.00189.21 A C -ATOM 2766 C LEU B 750 -27.635 35.707 173.101 1.00194.48 A C -ATOM 2767 O LEU B 750 -27.020 36.608 172.521 1.00196.67 A O -ATOM 2768 CB LEU B 750 -25.518 35.186 174.326 1.00192.16 A C -ATOM 2769 CG LEU B 750 -24.875 34.510 175.539 1.00191.40 A C -ATOM 2770 CD1 LEU B 750 -23.548 35.171 175.877 1.00187.23 A C -ATOM 2771 CD2 LEU B 750 -25.818 34.536 176.731 1.00192.99 A C -ATOM 2772 N PHE B 751 -28.957 35.580 173.037 1.00192.79 A N -ATOM 2773 CA PHE B 751 -29.778 36.513 172.284 1.00190.06 A C -ATOM 2774 C PHE B 751 -29.971 37.763 173.133 1.00196.04 A C -ATOM 2775 O PHE B 751 -30.336 37.664 174.309 1.00195.92 A O -ATOM 2776 CB PHE B 751 -31.129 35.878 171.959 1.00187.21 A C -ATOM 2777 CG PHE B 751 -31.604 36.141 170.559 1.00184.95 A C -ATOM 2778 CD1 PHE B 751 -31.212 37.278 169.874 1.00183.17 A C -ATOM 2779 CD2 PHE B 751 -32.475 35.255 169.941 1.00177.52 A C -ATOM 2780 CE1 PHE B 751 -31.657 37.511 168.589 1.00178.50 A C -ATOM 2781 CE2 PHE B 751 -32.930 35.491 168.662 1.00174.59 A C -ATOM 2782 CZ PHE B 751 -32.526 36.624 167.990 1.00176.27 A C -ATOM 2783 N LEU B 752 -29.732 38.938 172.550 1.00199.54 A N -ATOM 2784 CA LEU B 752 -29.777 40.154 173.353 1.00201.81 A C -ATOM 2785 C LEU B 752 -30.037 41.407 172.519 1.00198.91 A C -ATOM 2786 O LEU B 752 -29.388 42.437 172.728 1.00192.94 A O -ATOM 2787 CB LEU B 752 -28.465 40.300 174.134 1.00201.38 A C -ATOM 2788 CG LEU B 752 -28.438 41.113 175.431 1.00196.14 A C -ATOM 2789 CD1 LEU B 752 -29.596 40.736 176.337 1.00187.88 A C -ATOM 2790 CD2 LEU B 752 -27.109 40.916 176.149 1.00192.55 A C -ATOM 2791 N ARG B 753 -30.995 41.347 171.591 1.00197.88 A N -ATOM 2792 CA ARG B 753 -31.255 42.493 170.724 1.00196.27 A C -ATOM 2793 C ARG B 753 -32.366 43.394 171.256 1.00191.75 A C -ATOM 2794 O ARG B 753 -32.085 44.412 171.897 1.00192.27 A O -ATOM 2795 CB ARG B 753 -31.582 42.029 169.298 1.00192.91 A C -ATOM 2796 CG ARG B 753 -32.074 40.594 169.168 1.00192.18 A C -ATOM 2797 CD ARG B 753 -33.585 40.477 169.262 1.00189.93 A C -ATOM 2798 NE ARG B 753 -34.069 39.104 169.151 1.00185.75 A N -ATOM 2799 CZ ARG B 753 -35.304 38.720 169.461 1.00183.35 A C -ATOM 2800 NH1 ARG B 753 -35.660 37.449 169.331 1.00185.55 A N -ATOM 2801 NH2 ARG B 753 -36.180 39.605 169.918 1.00183.13 A N -ATOM 2802 N GLU B 754 -33.624 43.031 170.999 1.00188.21 A N -ATOM 2803 CA GLU B 754 -34.779 43.876 171.292 1.00189.60 A C -ATOM 2804 C GLU B 754 -34.899 44.205 172.776 1.00190.58 A C -ATOM 2805 O GLU B 754 -35.901 43.859 173.410 1.00190.51 A O -ATOM 2806 CB GLU B 754 -36.069 43.196 170.824 1.00189.98 A C -ATOM 2807 CG GLU B 754 -36.110 42.787 169.358 1.00182.73 A C -ATOM 2808 CD GLU B 754 -36.363 43.939 168.414 1.00174.14 A C -ATOM 2809 OE1 GLU B 754 -35.654 44.028 167.390 1.00166.66 A O -ATOM 2810 OE2 GLU B 754 -37.272 44.749 168.688 1.00170.52 A O -ATOM 2811 N GLY B 755 -33.902 44.883 173.337 1.00190.57 A N -ATOM 2812 CA GLY B 755 -33.945 45.243 174.739 1.00192.62 A C -ATOM 2813 C GLY B 755 -32.628 45.040 175.457 1.00198.49 A C -ATOM 2814 O GLY B 755 -31.558 45.263 174.884 1.00198.10 A O -ATOM 2815 N SER B 756 -32.696 44.611 176.717 1.00206.62 A N -ATOM 2816 CA SER B 756 -31.498 44.449 177.535 1.00205.29 A C -ATOM 2817 C SER B 756 -31.456 43.160 178.341 1.00208.61 A C -ATOM 2818 O SER B 756 -30.372 42.790 178.805 1.00206.79 A O -ATOM 2819 CB SER B 756 -31.345 45.635 178.495 1.00204.57 A C -ATOM 2820 OG SER B 756 -31.489 46.866 177.808 1.00204.68 A O -ATOM 2821 N ALA B 757 -32.574 42.463 178.534 1.00211.62 A N -ATOM 2822 CA ALA B 757 -32.623 41.218 179.300 1.00210.14 A C -ATOM 2823 C ALA B 757 -33.186 40.130 178.391 1.00210.89 A C -ATOM 2824 O ALA B 757 -34.386 39.845 178.408 1.00207.27 A O -ATOM 2825 CB ALA B 757 -33.458 41.386 180.573 1.00204.71 A C -ATOM 2826 N SER B 758 -32.303 39.526 177.596 1.00210.32 A N -ATOM 2827 CA SER B 758 -32.657 38.473 176.645 1.00207.08 A C -ATOM 2828 C SER B 758 -33.741 38.947 175.672 1.00206.96 A C -ATOM 2829 O SER B 758 -34.864 38.442 175.647 1.00202.96 A O -ATOM 2830 CB SER B 758 -33.079 37.195 177.379 1.00206.41 A C -ATOM 2831 OG SER B 758 -31.954 36.508 177.899 1.00206.15 A O -ATOM 2832 N THR B 759 -33.375 39.941 174.869 1.00207.20 A N -ATOM 2833 CA THR B 759 -34.178 40.442 173.742 1.00201.15 A C -ATOM 2834 C THR B 759 -35.522 40.966 174.246 1.00199.63 A C -ATOM 2835 O THR B 759 -35.633 41.466 175.374 1.00199.51 A O -ATOM 2836 CB THR B 759 -34.316 39.370 172.674 1.00193.31 A C -ATOM 2837 CG2 THR B 759 -32.985 38.778 172.339 1.00192.27 A C -ATOM 2838 OG1 THR B 759 -35.197 38.336 173.135 1.00193.63 A O -ATOM 2839 N GLU B 760 -36.538 40.851 173.394 1.00195.69 A N -ATOM 2840 CA GLU B 760 -37.878 41.315 173.716 1.00190.12 A C -ATOM 2841 C GLU B 760 -38.512 40.393 174.746 1.00183.43 A C -ATOM 2842 O GLU B 760 -38.612 39.180 174.531 1.00182.81 A O -ATOM 2843 CB GLU B 760 -38.731 41.368 172.450 1.00191.69 A C -ATOM 2844 CG GLU B 760 -39.847 42.395 172.496 1.00190.59 A C -ATOM 2845 CD GLU B 760 -39.326 43.816 172.561 1.00190.35 A C -ATOM 2846 OE1 GLU B 760 -38.932 44.356 171.506 1.00184.27 A O -ATOM 2847 OE2 GLU B 760 -39.305 44.391 173.669 1.00189.92 A O -ATOM 2848 N VAL B 761 -38.933 40.968 175.868 1.00180.77 A N -ATOM 2849 CA VAL B 761 -39.673 40.237 176.887 1.00181.91 A C -ATOM 2850 C VAL B 761 -40.948 41.023 177.166 1.00186.77 A C -ATOM 2851 O VAL B 761 -41.707 40.705 178.089 1.00189.10 A O -ATOM 2852 CB VAL B 761 -38.823 40.026 178.156 1.00177.08 A C -ATOM 2853 CG1 VAL B 761 -38.747 41.305 178.981 1.00174.42 A C -ATOM 2854 CG2 VAL B 761 -39.353 38.855 178.980 1.00176.16 A C -ATOM 2855 N LEU B 762 -41.192 42.050 176.349 1.00186.75 A N -ATOM 2856 CA LEU B 762 -42.367 42.904 176.473 1.00185.11 A C -ATOM 2857 C LEU B 762 -43.645 42.088 176.326 1.00182.28 A C -ATOM 2858 O LEU B 762 -44.363 41.868 177.306 1.00180.17 A O -ATOM 2859 CB LEU B 762 -42.314 44.025 175.430 1.00184.50 A C -ATOM 2860 CG LEU B 762 -43.256 45.226 175.572 1.00176.01 A C -ATOM 2861 CD1 LEU B 762 -44.608 44.972 174.912 1.00167.12 A C -ATOM 2862 CD2 LEU B 762 -43.432 45.600 177.037 1.00176.26 A C -ATOM 2863 N ARG B 763 -43.937 41.637 175.107 1.00183.58 A N -ATOM 2864 CA ARG B 763 -45.090 40.778 174.868 1.00185.82 A C -ATOM 2865 C ARG B 763 -44.851 39.338 175.300 1.00184.07 A C -ATOM 2866 O ARG B 763 -45.745 38.500 175.136 1.00181.26 A O -ATOM 2867 CB ARG B 763 -45.486 40.828 173.388 1.00184.76 A C -ATOM 2868 CG ARG B 763 -44.320 40.741 172.410 1.00187.47 A C -ATOM 2869 CD ARG B 763 -43.947 39.300 172.099 1.00188.28 A C -ATOM 2870 NE ARG B 763 -42.742 39.209 171.281 1.00186.69 A N -ATOM 2871 CZ ARG B 763 -41.515 39.059 171.768 1.00183.08 A C -ATOM 2872 NH1 ARG B 763 -41.323 38.981 173.078 1.00182.70 A N -ATOM 2873 NH2 ARG B 763 -40.479 38.984 170.944 1.00181.10 A N -ATOM 2874 N THR B 764 -43.671 39.033 175.841 1.00183.23 A N -ATOM 2875 CA THR B 764 -43.391 37.692 176.340 1.00180.44 A C -ATOM 2876 C THR B 764 -43.931 37.502 177.753 1.00187.86 A C -ATOM 2877 O THR B 764 -44.694 36.565 178.013 1.00190.44 A O -ATOM 2878 CB THR B 764 -41.885 37.425 176.302 1.00176.87 A C -ATOM 2879 CG2 THR B 764 -41.544 36.160 177.063 1.00173.01 A C -ATOM 2880 OG1 THR B 764 -41.449 37.304 174.942 1.00179.38 A O -ATOM 2881 N GLU B 765 -43.550 38.386 178.678 1.00185.31 A N -ATOM 2882 CA GLU B 765 -44.000 38.271 180.060 1.00178.94 A C -ATOM 2883 C GLU B 765 -45.446 38.709 180.251 1.00183.28 A C -ATOM 2884 O GLU B 765 -46.039 38.397 181.289 1.00193.61 A O -ATOM 2885 CB GLU B 765 -43.091 39.084 180.984 1.00179.18 A C -ATOM 2886 CG GLU B 765 -43.280 40.588 180.885 1.00177.77 A C -ATOM 2887 CD GLU B 765 -42.404 41.348 181.860 1.00167.38 A C -ATOM 2888 OE1 GLU B 765 -41.840 40.710 182.773 1.00170.00 A O -ATOM 2889 OE2 GLU B 765 -42.282 42.583 181.716 1.00155.58 A O -ATOM 2890 N ALA B 766 -46.025 39.417 179.279 1.00175.67 A N -ATOM 2891 CA ALA B 766 -47.414 39.851 179.392 1.00179.34 A C -ATOM 2892 C ALA B 766 -48.375 38.706 179.091 1.00184.83 A C -ATOM 2893 O ALA B 766 -49.177 38.312 179.944 1.00184.69 A O -ATOM 2894 CB ALA B 766 -47.673 41.036 178.459 1.00178.16 A C -ATOM 2895 N GLU B 767 -48.315 38.166 177.873 1.00188.43 A N -ATOM 2896 CA GLU B 767 -49.104 36.991 177.526 1.00181.92 A C -ATOM 2897 C GLU B 767 -48.514 35.779 178.230 1.00180.43 A C -ATOM 2898 O GLU B 767 -47.681 35.064 177.663 1.00169.13 A O -ATOM 2899 CB GLU B 767 -49.135 36.784 176.011 1.00171.30 A C -ATOM 2900 CG GLU B 767 -50.347 37.398 175.331 1.00168.12 A C -ATOM 2901 CD GLU B 767 -51.605 36.579 175.539 1.00168.11 A C -ATOM 2902 OE1 GLU B 767 -51.516 35.334 175.508 1.00169.05 A O -ATOM 2903 OE2 GLU B 767 -52.681 37.180 175.736 1.00165.23 A O -ATOM 2904 N GLN B 768 -48.940 35.541 179.469 1.00185.79 A N -ATOM 2905 CA GLN B 768 -48.256 34.614 180.368 1.00184.06 A C -ATOM 2906 C GLN B 768 -49.248 33.606 180.941 1.00183.93 A C -ATOM 2907 O GLN B 768 -49.919 33.882 181.940 1.00181.37 A O -ATOM 2908 CB GLN B 768 -47.550 35.381 181.481 1.00173.94 A C -ATOM 2909 CG GLN B 768 -46.270 34.735 181.967 1.00172.23 A C -ATOM 2910 CD GLN B 768 -45.305 34.408 180.842 1.00178.56 A C -ATOM 2911 NE2 GLN B 768 -45.460 33.232 180.248 1.00173.76 A N -ATOM 2912 OE1 GLN B 768 -44.427 35.204 180.514 1.00176.33 A O -ATOM 2913 N CYS B 769 -49.322 32.429 180.318 1.00187.17 A N -ATOM 2914 CA CYS B 769 -50.173 31.344 180.790 1.00181.52 A C -ATOM 2915 C CYS B 769 -49.402 30.180 181.393 1.00180.57 A C -ATOM 2916 O CYS B 769 -49.959 29.457 182.222 1.00175.54 A O -ATOM 2917 CB CYS B 769 -51.049 30.816 179.646 1.00179.06 A C -ATOM 2918 SG CYS B 769 -50.129 30.058 178.286 1.00188.36 A S -ATOM 2919 N LYS B 770 -48.143 29.984 180.994 1.00185.46 A N -ATOM 2920 CA LYS B 770 -47.270 28.952 181.547 1.00182.81 A C -ATOM 2921 C LYS B 770 -47.861 27.555 181.382 1.00182.05 A C -ATOM 2922 O LYS B 770 -48.445 27.013 182.326 1.00172.10 A O -ATOM 2923 CB LYS B 770 -46.988 29.217 183.030 1.00174.23 A C -ATOM 2924 CG LYS B 770 -46.713 30.673 183.394 1.00171.52 A C -ATOM 2925 CD LYS B 770 -45.430 31.183 182.766 1.00173.61 A C -ATOM 2926 CE LYS B 770 -44.717 32.168 183.678 1.00166.24 A C -ATOM 2927 NZ LYS B 770 -43.247 32.167 183.448 1.00171.79 A N -ATOM 2928 N ASN B 771 -47.709 26.957 180.203 1.00188.45 A N -ATOM 2929 CA ASN B 771 -48.246 25.618 179.950 1.00188.71 A C -ATOM 2930 C ASN B 771 -47.255 24.520 180.336 1.00185.35 A C -ATOM 2931 O ASN B 771 -46.907 23.654 179.533 1.00183.86 A O -ATOM 2932 CB ASN B 771 -48.674 25.488 178.493 1.00189.01 A C -ATOM 2933 CG ASN B 771 -47.582 25.883 177.523 1.00198.63 A C -ATOM 2934 ND2 ASN B 771 -46.909 24.892 176.949 1.00193.92 A N -ATOM 2935 OD1 ASN B 771 -47.341 27.068 177.296 1.00204.02 A O -ATOM 2936 N LEU B 772 -46.791 24.574 181.588 1.00180.27 A N -ATOM 2937 CA LEU B 772 -46.009 23.520 182.250 1.00179.79 A C -ATOM 2938 C LEU B 772 -44.788 23.069 181.440 1.00179.70 A C -ATOM 2939 O LEU B 772 -44.226 22.001 181.701 1.00180.10 A O -ATOM 2940 CB LEU B 772 -46.895 22.316 182.614 1.00179.07 A C -ATOM 2941 CG LEU B 772 -47.548 21.389 181.578 1.00176.33 A C -ATOM 2942 CD1 LEU B 772 -46.671 20.190 181.254 1.00173.74 A C -ATOM 2943 CD2 LEU B 772 -48.922 20.931 182.046 1.00162.85 A C -ATOM 2944 N GLU B 773 -44.334 23.876 180.482 1.00182.34 A N -ATOM 2945 CA GLU B 773 -43.178 23.512 179.669 1.00186.76 A C -ATOM 2946 C GLU B 773 -42.556 24.755 179.048 1.00182.14 A C -ATOM 2947 O GLU B 773 -41.353 24.798 178.774 1.00168.94 A O -ATOM 2948 CB GLU B 773 -43.584 22.520 178.575 1.00179.98 A C -ATOM 2949 CG GLU B 773 -42.770 21.236 178.552 1.00171.25 A C -ATOM 2950 CD GLU B 773 -41.384 21.419 177.956 1.00166.55 A C -ATOM 2951 OE1 GLU B 773 -40.571 20.476 178.048 1.00155.94 A O -ATOM 2952 OE2 GLU B 773 -41.111 22.493 177.382 1.00174.62 A O -ATOM 2953 N LEU B 774 -43.383 25.779 178.851 1.00184.26 A N -ATOM 2954 CA LEU B 774 -43.021 26.953 178.073 1.00182.99 A C -ATOM 2955 C LEU B 774 -42.072 27.881 178.826 1.00181.02 A C -ATOM 2956 O LEU B 774 -41.481 28.769 178.204 1.00179.54 A O -ATOM 2957 CB LEU B 774 -44.322 27.669 177.684 1.00184.60 A C -ATOM 2958 CG LEU B 774 -44.564 28.652 176.528 1.00184.98 A C -ATOM 2959 CD1 LEU B 774 -43.863 29.971 176.678 1.00183.81 A C -ATOM 2960 CD2 LEU B 774 -44.234 28.015 175.188 1.00176.61 A C -ATOM 2961 N LYS B 775 -41.861 27.650 180.128 1.00180.89 A N -ATOM 2962 CA LYS B 775 -41.235 28.643 181.002 1.00175.37 A C -ATOM 2963 C LYS B 775 -39.712 28.621 180.931 1.00174.30 A C -ATOM 2964 O LYS B 775 -39.080 29.654 180.689 1.00171.18 A O -ATOM 2965 CB LYS B 775 -41.684 28.429 182.446 1.00179.66 A C -ATOM 2966 CG LYS B 775 -43.150 28.670 182.667 1.00174.65 A C -ATOM 2967 CD LYS B 775 -43.695 27.799 183.776 1.00179.33 A C -ATOM 2968 CE LYS B 775 -43.042 28.155 185.099 1.00179.54 A C -ATOM 2969 NZ LYS B 775 -43.812 29.202 185.821 1.00181.18 A N -ATOM 2970 N ASP B 776 -39.099 27.458 181.180 1.00173.61 A N -ATOM 2971 CA ASP B 776 -37.643 27.364 181.155 1.00171.74 A C -ATOM 2972 C ASP B 776 -37.068 27.892 179.849 1.00174.96 A C -ATOM 2973 O ASP B 776 -35.877 28.215 179.786 1.00170.26 A O -ATOM 2974 CB ASP B 776 -37.199 25.915 181.369 1.00171.67 A C -ATOM 2975 CG ASP B 776 -37.600 25.010 180.224 1.00180.78 A C -ATOM 2976 OD1 ASP B 776 -38.705 25.201 179.677 1.00180.46 A O -ATOM 2977 OD2 ASP B 776 -36.810 24.111 179.870 1.00182.36 A O -ATOM 2978 N LEU B 777 -37.893 27.987 178.809 1.00179.70 A N -ATOM 2979 CA LEU B 777 -37.531 28.646 177.564 1.00173.54 A C -ATOM 2980 C LEU B 777 -38.465 29.816 177.264 1.00174.69 A C -ATOM 2981 O LEU B 777 -39.145 29.828 176.237 1.00164.93 A O -ATOM 2982 CB LEU B 777 -37.506 27.612 176.433 1.00164.78 A C -ATOM 2983 CG LEU B 777 -38.559 26.494 176.331 1.00165.33 A C -ATOM 2984 CD1 LEU B 777 -39.944 26.967 175.886 1.00170.15 A C -ATOM 2985 CD2 LEU B 777 -38.053 25.395 175.410 1.00168.63 A C -ATOM 2986 N LEU B 778 -38.492 30.823 178.154 1.00184.72 A N -ATOM 2987 CA LEU B 778 -39.450 31.919 178.019 1.00185.05 A C -ATOM 2988 C LEU B 778 -38.835 33.298 177.788 1.00183.81 A C -ATOM 2989 O LEU B 778 -39.211 33.962 176.814 1.00170.22 A O -ATOM 2990 CB LEU B 778 -40.372 31.975 179.236 1.00186.25 A C -ATOM 2991 CG LEU B 778 -41.831 31.738 178.872 1.00185.08 A C -ATOM 2992 CD1 LEU B 778 -42.708 31.820 180.096 1.00170.57 A C -ATOM 2993 CD2 LEU B 778 -42.260 32.749 177.818 1.00178.25 A C -ATOM 2994 N PRO B 779 -37.895 33.794 178.637 1.00195.68 A N -ATOM 2995 CA PRO B 779 -37.394 35.164 178.420 1.00191.95 A C -ATOM 2996 C PRO B 779 -36.680 35.336 177.085 1.00188.99 A C -ATOM 2997 O PRO B 779 -36.002 36.340 176.859 1.00192.02 A O -ATOM 2998 CB PRO B 779 -36.436 35.387 179.599 1.00193.18 A C -ATOM 2999 CG PRO B 779 -36.073 34.029 180.062 1.00188.87 A C -ATOM 3000 CD PRO B 779 -37.284 33.185 179.834 1.00194.73 A C -ATOM 3001 N TYR B 780 -36.845 34.363 176.193 1.00184.11 A N -ATOM 3002 CA TYR B 780 -36.247 34.367 174.869 1.00179.84 A C -ATOM 3003 C TYR B 780 -37.158 33.578 173.939 1.00177.06 A C -ATOM 3004 O TYR B 780 -38.105 32.918 174.375 1.00172.35 A O -ATOM 3005 CB TYR B 780 -34.830 33.786 174.902 1.00183.84 A C -ATOM 3006 CG TYR B 780 -34.709 32.564 175.783 1.00188.43 A C -ATOM 3007 CD1 TYR B 780 -34.426 32.690 177.139 1.00187.36 A C -ATOM 3008 CD2 TYR B 780 -34.887 31.289 175.267 1.00181.96 A C -ATOM 3009 CE1 TYR B 780 -34.322 31.582 177.952 1.00178.35 A C -ATOM 3010 CE2 TYR B 780 -34.780 30.173 176.073 1.00180.65 A C -ATOM 3011 CZ TYR B 780 -34.499 30.327 177.415 1.00179.34 A C -ATOM 3012 OH TYR B 780 -34.394 29.224 178.228 1.00177.08 A O -ATOM 3013 N GLY B 781 -36.861 33.649 172.644 1.00176.20 A N -ATOM 3014 CA GLY B 781 -37.719 33.042 171.644 1.00162.55 A C -ATOM 3015 C GLY B 781 -37.538 31.549 171.458 1.00160.60 A C -ATOM 3016 O GLY B 781 -37.043 31.107 170.417 1.00157.38 A O -ATOM 3017 N PHE B 782 -37.938 30.762 172.455 1.00167.33 A N -ATOM 3018 CA PHE B 782 -37.927 29.308 172.367 1.00164.93 A C -ATOM 3019 C PHE B 782 -39.305 28.782 172.746 1.00166.52 A C -ATOM 3020 O PHE B 782 -39.950 29.316 173.653 1.00176.62 A O -ATOM 3021 CB PHE B 782 -36.850 28.700 173.272 1.00158.95 A C -ATOM 3022 CG PHE B 782 -35.612 28.269 172.540 1.00148.74 A C -ATOM 3023 CD1 PHE B 782 -35.556 27.036 171.911 1.00160.48 A C -ATOM 3024 CD2 PHE B 782 -34.502 29.096 172.482 1.00146.77 A C -ATOM 3025 CE1 PHE B 782 -34.417 26.637 171.238 1.00171.49 A C -ATOM 3026 CE2 PHE B 782 -33.361 28.703 171.810 1.00157.90 A C -ATOM 3027 CZ PHE B 782 -33.320 27.474 171.184 1.00169.18 A C -ATOM 3028 N ALA B 783 -39.758 27.741 172.048 1.00153.80 A N -ATOM 3029 CA ALA B 783 -41.122 27.263 172.233 1.00156.78 A C -ATOM 3030 C ALA B 783 -41.240 25.826 171.746 1.00154.59 A C -ATOM 3031 O ALA B 783 -40.521 25.407 170.838 1.00156.46 A O -ATOM 3032 CB ALA B 783 -42.122 28.156 171.494 1.00155.76 A C -ATOM 3033 N ILE B 784 -42.175 25.087 172.347 1.00154.34 A N -ATOM 3034 CA ILE B 784 -42.377 23.670 172.063 1.00149.73 A C -ATOM 3035 C ILE B 784 -43.737 23.477 171.402 1.00150.30 A C -ATOM 3036 O ILE B 784 -44.658 24.280 171.585 1.00148.69 A O -ATOM 3037 CB ILE B 784 -42.262 22.821 173.349 1.00152.04 A C -ATOM 3038 CG1 ILE B 784 -43.277 23.278 174.396 1.00160.28 A C -ATOM 3039 CG2 ILE B 784 -40.872 22.922 173.943 1.00150.41 A C -ATOM 3040 CD1 ILE B 784 -44.456 22.353 174.551 1.00159.51 A C -ATOM 3041 N HIS B 785 -43.861 22.397 170.628 1.00149.34 A N -ATOM 3042 CA HIS B 785 -45.109 22.093 169.935 1.00141.01 A C -ATOM 3043 C HIS B 785 -45.175 20.599 169.650 1.00134.03 A C -ATOM 3044 O HIS B 785 -44.229 20.035 169.096 1.00123.34 A O -ATOM 3045 CB HIS B 785 -45.226 22.890 168.629 1.00128.96 A C -ATOM 3046 CG HIS B 785 -46.608 22.911 168.052 1.00128.02 A C -ATOM 3047 CD2 HIS B 785 -47.476 23.931 167.855 1.00126.45 A C -ATOM 3048 ND1 HIS B 785 -47.242 21.776 167.592 1.00127.24 A N -ATOM 3049 CE1 HIS B 785 -48.441 22.096 167.140 1.00127.63 A C -ATOM 3050 NE2 HIS B 785 -48.608 23.398 167.289 1.00123.78 A N -ATOM 3051 N HIS B 786 -46.287 19.969 170.018 1.00141.40 A N -ATOM 3052 CA HIS B 786 -46.502 18.544 169.771 1.00142.74 A C -ATOM 3053 C HIS B 786 -47.932 18.201 170.173 1.00146.34 A C -ATOM 3054 O HIS B 786 -48.667 19.038 170.707 1.00133.45 A O -ATOM 3055 CB HIS B 786 -45.491 17.672 170.523 1.00140.13 A C -ATOM 3056 CG HIS B 786 -45.457 17.915 172.000 1.00143.51 A C -ATOM 3057 CD2 HIS B 786 -46.128 18.798 172.776 1.00142.57 A C -ATOM 3058 ND1 HIS B 786 -44.652 17.192 172.853 1.00137.42 A N -ATOM 3059 CE1 HIS B 786 -44.828 17.620 174.089 1.00141.39 A C -ATOM 3060 NE2 HIS B 786 -45.718 18.595 174.070 1.00138.46 A N -ATOM 3061 N ALA B 787 -48.321 16.951 169.914 1.00153.40 A N -ATOM 3062 CA ALA B 787 -49.626 16.430 170.300 1.00150.04 A C -ATOM 3063 C ALA B 787 -49.654 15.911 171.732 1.00149.97 A C -ATOM 3064 O ALA B 787 -50.546 15.127 172.078 1.00156.17 A O -ATOM 3065 CB ALA B 787 -50.055 15.322 169.335 1.00149.60 A C -ATOM 3066 N GLY B 788 -48.708 16.330 172.568 1.00147.43 A N -ATOM 3067 CA GLY B 788 -48.618 15.828 173.924 1.00143.68 A C -ATOM 3068 C GLY B 788 -49.445 16.597 174.934 1.00150.36 A C -ATOM 3069 O GLY B 788 -50.430 16.073 175.462 1.00154.85 A O -ATOM 3070 N MET B 789 -49.058 17.840 175.211 1.00151.25 A N -ATOM 3071 CA MET B 789 -49.667 18.630 176.272 1.00162.13 A C -ATOM 3072 C MET B 789 -50.174 19.954 175.711 1.00161.07 A C -ATOM 3073 O MET B 789 -49.990 20.266 174.529 1.00150.91 A O -ATOM 3074 CB MET B 789 -48.675 18.855 177.421 1.00165.72 A C -ATOM 3075 CG MET B 789 -47.224 18.949 176.978 1.00161.49 A C -ATOM 3076 SD MET B 789 -46.074 18.749 178.353 1.00146.40 A S -ATOM 3077 CE MET B 789 -44.520 19.184 177.580 1.00148.91 A C -ATOM 3078 N THR B 790 -50.803 20.738 176.596 1.00170.48 A N -ATOM 3079 CA THR B 790 -51.535 21.972 176.300 1.00168.86 A C -ATOM 3080 C THR B 790 -52.158 21.983 174.907 1.00160.18 A C -ATOM 3081 O THR B 790 -52.097 22.991 174.195 1.00158.26 A O -ATOM 3082 CB THR B 790 -50.640 23.208 176.499 1.00172.61 A C -ATOM 3083 CG2 THR B 790 -49.406 23.180 175.609 1.00164.33 A C -ATOM 3084 OG1 THR B 790 -51.395 24.396 176.223 1.00166.76 A O -ATOM 3085 N ARG B 791 -52.792 20.871 174.527 1.00162.15 A N -ATOM 3086 CA ARG B 791 -53.484 20.792 173.246 1.00170.62 A C -ATOM 3087 C ARG B 791 -54.582 21.839 173.114 1.00174.03 A C -ATOM 3088 O ARG B 791 -55.033 22.112 171.996 1.00173.02 A O -ATOM 3089 CB ARG B 791 -54.066 19.390 173.061 1.00175.93 A C -ATOM 3090 CG ARG B 791 -54.637 18.796 174.340 1.00167.37 A C -ATOM 3091 CD ARG B 791 -54.868 17.300 174.211 1.00162.54 A C -ATOM 3092 NE ARG B 791 -54.810 16.631 175.508 1.00161.66 A N -ATOM 3093 CZ ARG B 791 -55.871 16.370 176.264 1.00164.40 A C -ATOM 3094 NH1 ARG B 791 -55.721 15.757 177.430 1.00157.60 A N -ATOM 3095 NH2 ARG B 791 -57.083 16.722 175.856 1.00161.19 A N -ATOM 3096 N VAL B 792 -55.020 22.430 174.227 1.00174.62 A N -ATOM 3097 CA VAL B 792 -56.020 23.490 174.165 1.00174.84 A C -ATOM 3098 C VAL B 792 -55.365 24.842 173.904 1.00169.96 A C -ATOM 3099 O VAL B 792 -55.860 25.636 173.095 1.00164.43 A O -ATOM 3100 CB VAL B 792 -56.863 23.497 175.456 1.00168.72 A C -ATOM 3101 CG1 VAL B 792 -55.967 23.514 176.690 1.00164.75 A C -ATOM 3102 CG2 VAL B 792 -57.815 24.683 175.466 1.00161.95 A C -ATOM 3103 N ASP B 793 -54.240 25.124 174.562 1.00166.18 A N -ATOM 3104 CA ASP B 793 -53.559 26.407 174.434 1.00159.33 A C -ATOM 3105 C ASP B 793 -52.189 26.275 173.775 1.00156.26 A C -ATOM 3106 O ASP B 793 -51.306 27.108 173.996 1.00153.91 A O -ATOM 3107 CB ASP B 793 -53.432 27.089 175.795 1.00158.76 A C -ATOM 3108 CG ASP B 793 -54.538 28.094 176.045 1.00155.70 A C -ATOM 3109 OD1 ASP B 793 -55.565 28.037 175.336 1.00148.92 A O -ATOM 3110 OD2 ASP B 793 -54.378 28.947 176.942 1.00155.19 A O -ATOM 3111 N ARG B 794 -51.993 25.232 172.966 1.00159.33 A N -ATOM 3112 CA ARG B 794 -50.829 25.209 172.092 1.00151.23 A C -ATOM 3113 C ARG B 794 -50.960 26.230 170.969 1.00145.73 A C -ATOM 3114 O ARG B 794 -49.949 26.620 170.375 1.00145.79 A O -ATOM 3115 CB ARG B 794 -50.617 23.805 171.519 1.00148.03 A C -ATOM 3116 CG ARG B 794 -49.326 23.656 170.736 1.00138.77 A C -ATOM 3117 CD ARG B 794 -48.865 22.211 170.629 1.00139.48 A C -ATOM 3118 NE ARG B 794 -48.643 21.575 171.927 1.00150.35 A N -ATOM 3119 CZ ARG B 794 -47.679 21.910 172.781 1.00150.27 A C -ATOM 3120 NH1 ARG B 794 -46.843 22.899 172.499 1.00143.91 A N -ATOM 3121 NH2 ARG B 794 -47.557 21.257 173.929 1.00149.23 A N -ATOM 3122 N THR B 795 -52.184 26.679 170.680 1.00148.93 A N -ATOM 3123 CA THR B 795 -52.373 27.750 169.709 1.00146.81 A C -ATOM 3124 C THR B 795 -51.720 29.047 170.172 1.00152.37 A C -ATOM 3125 O THR B 795 -51.342 29.881 169.343 1.00157.57 A O -ATOM 3126 CB THR B 795 -53.865 27.965 169.447 1.00147.95 A C -ATOM 3127 CG2 THR B 795 -54.610 28.217 170.751 1.00150.63 A C -ATOM 3128 OG1 THR B 795 -54.044 29.085 168.570 1.00150.34 A O -ATOM 3129 N LEU B 796 -51.580 29.236 171.488 1.00156.23 A N -ATOM 3130 CA LEU B 796 -50.844 30.392 171.990 1.00154.42 A C -ATOM 3131 C LEU B 796 -49.359 30.281 171.674 1.00150.50 A C -ATOM 3132 O LEU B 796 -48.689 31.301 171.480 1.00152.34 A O -ATOM 3133 CB LEU B 796 -51.058 30.546 173.495 1.00155.30 A C -ATOM 3134 CG LEU B 796 -52.132 31.545 173.933 1.00158.78 A C -ATOM 3135 CD1 LEU B 796 -53.500 31.151 173.395 1.00148.87 A C -ATOM 3136 CD2 LEU B 796 -52.163 31.673 175.448 1.00161.79 A C -ATOM 3137 N VAL B 797 -48.831 29.056 171.622 1.00149.10 A N -ATOM 3138 CA VAL B 797 -47.462 28.859 171.163 1.00149.50 A C -ATOM 3139 C VAL B 797 -47.345 29.201 169.684 1.00147.70 A C -ATOM 3140 O VAL B 797 -46.264 29.564 169.203 1.00142.35 A O -ATOM 3141 CB VAL B 797 -47.011 27.415 171.451 1.00146.08 A C -ATOM 3142 CG1 VAL B 797 -45.518 27.279 171.261 1.00135.87 A C -ATOM 3143 CG2 VAL B 797 -47.415 27.004 172.861 1.00146.38 A C -ATOM 3144 N GLU B 798 -48.448 29.099 168.942 1.00151.40 A N -ATOM 3145 CA GLU B 798 -48.479 29.458 167.530 1.00150.06 A C -ATOM 3146 C GLU B 798 -48.884 30.911 167.314 1.00152.75 A C -ATOM 3147 O GLU B 798 -48.390 31.558 166.385 1.00151.98 A O -ATOM 3148 CB GLU B 798 -49.443 28.538 166.776 1.00148.33 A C -ATOM 3149 CG GLU B 798 -49.196 27.055 166.995 1.00143.65 A C -ATOM 3150 CD GLU B 798 -50.298 26.192 166.411 1.00134.63 A C -ATOM 3151 OE1 GLU B 798 -50.241 24.956 166.580 1.00129.31 A O -ATOM 3152 OE2 GLU B 798 -51.223 26.751 165.786 1.00125.78 A O -ATOM 3153 N ASP B 799 -49.781 31.433 168.156 1.00155.25 A N -ATOM 3154 CA ASP B 799 -50.229 32.815 168.006 1.00157.08 A C -ATOM 3155 C ASP B 799 -49.078 33.789 168.218 1.00158.57 A C -ATOM 3156 O ASP B 799 -48.847 34.686 167.398 1.00154.46 A O -ATOM 3157 CB ASP B 799 -51.368 33.107 168.984 1.00160.36 A C -ATOM 3158 CG ASP B 799 -52.708 32.603 168.485 1.00163.38 A C -ATOM 3159 OD1 ASP B 799 -52.924 32.604 167.254 1.00168.82 A O -ATOM 3160 OD2 ASP B 799 -53.545 32.207 169.323 1.00153.66 A O -ATOM 3161 N LEU B 800 -48.341 33.627 169.315 1.00161.93 A N -ATOM 3162 CA LEU B 800 -47.171 34.457 169.596 1.00159.54 A C -ATOM 3163 C LEU B 800 -45.950 34.046 168.783 1.00156.37 A C -ATOM 3164 O LEU B 800 -44.825 34.087 169.282 1.00156.62 A O -ATOM 3165 CB LEU B 800 -46.863 34.415 171.092 1.00149.18 A C -ATOM 3166 CG LEU B 800 -47.434 35.539 171.960 1.00154.29 A C -ATOM 3167 CD1 LEU B 800 -48.952 35.597 171.870 1.00161.00 A C -ATOM 3168 CD2 LEU B 800 -46.984 35.376 173.404 1.00160.29 A C -ATOM 3169 N PHE B 801 -46.148 33.640 167.531 1.00156.70 A N -ATOM 3170 CA PHE B 801 -45.046 33.229 166.671 1.00157.16 A C -ATOM 3171 C PHE B 801 -45.242 33.766 165.259 1.00156.04 A C -ATOM 3172 O PHE B 801 -44.286 34.224 164.624 1.00141.54 A O -ATOM 3173 CB PHE B 801 -44.918 31.705 166.654 1.00153.27 A C -ATOM 3174 CG PHE B 801 -44.189 31.174 165.456 1.00146.94 A C -ATOM 3175 CD1 PHE B 801 -42.860 31.493 165.241 1.00142.25 A C -ATOM 3176 CD2 PHE B 801 -44.832 30.354 164.544 1.00149.95 A C -ATOM 3177 CE1 PHE B 801 -42.192 31.010 164.138 1.00145.67 A C -ATOM 3178 CE2 PHE B 801 -44.164 29.865 163.440 1.00151.72 A C -ATOM 3179 CZ PHE B 801 -42.841 30.193 163.237 1.00152.78 A C -ATOM 3180 N ALA B 802 -46.480 33.713 164.761 1.00162.17 A N -ATOM 3181 CA ALA B 802 -46.771 34.251 163.437 1.00162.13 A C -ATOM 3182 C ALA B 802 -46.573 35.759 163.376 1.00163.87 A C -ATOM 3183 O ALA B 802 -46.419 36.311 162.281 1.00162.52 A O -ATOM 3184 CB ALA B 802 -48.199 33.892 163.024 1.00163.62 A C -ATOM 3185 N ASP B 803 -46.575 36.435 164.525 1.00165.94 A N -ATOM 3186 CA ASP B 803 -46.303 37.862 164.602 1.00165.67 A C -ATOM 3187 C ASP B 803 -44.817 38.164 164.757 1.00166.85 A C -ATOM 3188 O ASP B 803 -44.461 39.266 165.193 1.00171.63 A O -ATOM 3189 CB ASP B 803 -47.089 38.483 165.758 1.00160.81 A C -ATOM 3190 CG ASP B 803 -48.528 38.011 165.805 1.00162.86 A C -ATOM 3191 OD1 ASP B 803 -49.072 37.648 164.741 1.00161.71 A O -ATOM 3192 OD2 ASP B 803 -49.116 38.000 166.907 1.00170.88 A O -ATOM 3193 N LYS B 804 -43.949 37.209 164.413 1.00161.51 A N -ATOM 3194 CA LYS B 804 -42.498 37.356 164.547 1.00163.58 A C -ATOM 3195 C LYS B 804 -42.108 37.664 165.992 1.00164.05 A C -ATOM 3196 O LYS B 804 -41.386 38.622 166.279 1.00161.54 A O -ATOM 3197 CB LYS B 804 -41.960 38.419 163.585 1.00162.42 A C -ATOM 3198 CG LYS B 804 -42.317 38.158 162.132 1.00158.53 A C -ATOM 3199 CD LYS B 804 -41.927 36.747 161.720 1.00158.29 A C -ATOM 3200 CE LYS B 804 -42.606 36.339 160.424 1.00144.35 A C -ATOM 3201 NZ LYS B 804 -44.089 36.361 160.551 1.00138.62 A N -ATOM 3202 N HIS B 805 -42.596 36.833 166.908 1.00160.51 A N -ATOM 3203 CA HIS B 805 -42.322 36.970 168.333 1.00160.55 A C -ATOM 3204 C HIS B 805 -41.402 35.888 168.874 1.00160.87 A C -ATOM 3205 O HIS B 805 -40.529 36.183 169.693 1.00161.32 A O -ATOM 3206 CB HIS B 805 -43.635 36.961 169.124 1.00161.37 A C -ATOM 3207 CG HIS B 805 -44.492 38.166 168.886 1.00163.11 A C -ATOM 3208 CD2 HIS B 805 -45.801 38.395 169.145 1.00166.07 A C -ATOM 3209 ND1 HIS B 805 -44.007 39.323 168.315 1.00165.95 A N -ATOM 3210 CE1 HIS B 805 -44.980 40.212 168.231 1.00168.18 A C -ATOM 3211 NE2 HIS B 805 -46.079 39.674 168.729 1.00172.59 A N -ATOM 3212 N ILE B 806 -41.578 34.642 168.442 1.00157.15 A N -ATOM 3213 CA ILE B 806 -40.686 33.544 168.798 1.00159.04 A C -ATOM 3214 C ILE B 806 -39.735 33.304 167.635 1.00157.13 A C -ATOM 3215 O ILE B 806 -40.154 33.276 166.470 1.00157.53 A O -ATOM 3216 CB ILE B 806 -41.477 32.267 169.143 1.00155.54 A C -ATOM 3217 CG1 ILE B 806 -42.384 32.510 170.350 1.00142.45 A C -ATOM 3218 CG2 ILE B 806 -40.535 31.114 169.431 1.00160.20 A C -ATOM 3219 CD1 ILE B 806 -43.415 31.424 170.565 1.00130.57 A C -ATOM 3220 N GLN B 807 -38.450 33.136 167.945 1.00154.49 A N -ATOM 3221 CA GLN B 807 -37.426 32.995 166.918 1.00157.19 A C -ATOM 3222 C GLN B 807 -36.955 31.561 166.718 1.00153.78 A C -ATOM 3223 O GLN B 807 -36.510 31.221 165.617 1.00155.06 A O -ATOM 3224 CB GLN B 807 -36.221 33.883 167.247 1.00155.76 A C -ATOM 3225 CG GLN B 807 -36.353 35.316 166.744 1.00156.36 A C -ATOM 3226 CD GLN B 807 -37.585 36.020 167.284 1.00159.35 A C -ATOM 3227 NE2 GLN B 807 -38.190 36.868 166.459 1.00159.74 A N -ATOM 3228 OE1 GLN B 807 -37.990 35.801 168.425 1.00161.10 A O -ATOM 3229 N VAL B 808 -37.036 30.714 167.742 1.00147.65 A N -ATOM 3230 CA VAL B 808 -36.698 29.300 167.626 1.00145.53 A C -ATOM 3231 C VAL B 808 -37.810 28.485 168.272 1.00154.70 A C -ATOM 3232 O VAL B 808 -38.298 28.834 169.352 1.00151.93 A O -ATOM 3233 CB VAL B 808 -35.338 28.969 168.279 1.00132.76 A C -ATOM 3234 CG1 VAL B 808 -34.893 27.568 167.890 1.00129.07 A C -ATOM 3235 CG2 VAL B 808 -34.279 29.993 167.891 1.00139.48 A C -ATOM 3236 N LEU B 809 -38.213 27.404 167.614 1.00157.51 A N -ATOM 3237 CA LEU B 809 -39.215 26.489 168.146 1.00154.47 A C -ATOM 3238 C LEU B 809 -38.600 25.099 168.308 1.00153.26 A C -ATOM 3239 O LEU B 809 -37.396 24.906 168.125 1.00153.56 A O -ATOM 3240 CB LEU B 809 -40.455 26.448 167.249 1.00142.24 A C -ATOM 3241 CG LEU B 809 -41.471 27.584 167.386 1.00144.66 A C -ATOM 3242 CD1 LEU B 809 -41.013 28.811 166.619 1.00136.88 A C -ATOM 3243 CD2 LEU B 809 -42.848 27.135 166.921 1.00146.85 A C -ATOM 3244 N VAL B 810 -39.446 24.131 168.662 1.00151.46 A N -ATOM 3245 CA VAL B 810 -39.057 22.725 168.730 1.00149.96 A C -ATOM 3246 C VAL B 810 -40.324 21.872 168.702 1.00155.33 A C -ATOM 3247 O VAL B 810 -41.033 21.745 169.706 1.00158.62 A O -ATOM 3248 CB VAL B 810 -38.156 22.447 169.955 1.00158.21 A C -ATOM 3249 CG1 VAL B 810 -38.752 22.974 171.232 1.00152.42 A C -ATOM 3250 CG2 VAL B 810 -37.815 20.972 170.056 1.00154.47 A C -ATOM 3251 N SER B 811 -40.624 21.292 167.537 1.00153.02 A N -ATOM 3252 CA SER B 811 -41.919 20.682 167.270 1.00138.30 A C -ATOM 3253 C SER B 811 -41.747 19.303 166.639 1.00125.92 A C -ATOM 3254 O SER B 811 -40.630 18.810 166.437 1.00120.62 A O -ATOM 3255 CB SER B 811 -42.771 21.586 166.369 1.00127.53 A C -ATOM 3256 OG SER B 811 -43.999 20.957 166.049 1.00123.51 A O -ATOM 3257 N THR B 812 -42.880 18.692 166.308 1.00127.31 A N -ATOM 3258 CA THR B 812 -42.957 17.362 165.721 1.00125.99 A C -ATOM 3259 C THR B 812 -43.531 17.453 164.309 1.00123.79 A C -ATOM 3260 O THR B 812 -43.891 18.528 163.827 1.00123.65 A O -ATOM 3261 CB THR B 812 -43.815 16.432 166.584 1.00123.10 A C -ATOM 3262 CG2 THR B 812 -43.050 15.990 167.820 1.00130.84 A C -ATOM 3263 OG1 THR B 812 -45.010 17.114 166.984 1.00117.67 A O -ATOM 3264 N ALA B 813 -43.619 16.296 163.648 1.00118.68 A N -ATOM 3265 CA ALA B 813 -44.139 16.245 162.286 1.00107.51 A C -ATOM 3266 C ALA B 813 -45.606 16.643 162.208 1.00107.17 A C -ATOM 3267 O ALA B 813 -46.074 17.035 161.133 1.00107.08 A O -ATOM 3268 CB ALA B 813 -43.951 14.842 161.707 1.00106.18 A C -ATOM 3269 N THR B 814 -46.339 16.557 163.321 1.00110.95 A N -ATOM 3270 CA THR B 814 -47.762 16.878 163.308 1.00104.22 A C -ATOM 3271 C THR B 814 -48.011 18.351 163.000 1.00101.47 A C -ATOM 3272 O THR B 814 -49.052 18.695 162.429 1.00108.68 A O -ATOM 3273 CB THR B 814 -48.391 16.502 164.652 1.00115.10 A C -ATOM 3274 CG2 THR B 814 -49.906 16.455 164.546 1.00110.00 A C -ATOM 3275 OG1 THR B 814 -47.911 15.215 165.059 1.00121.48 A O -ATOM 3276 N LEU B 815 -47.072 19.230 163.359 1.00 97.04 A N -ATOM 3277 CA LEU B 815 -47.278 20.658 163.133 1.00 95.37 A C -ATOM 3278 C LEU B 815 -47.163 21.011 161.655 1.00106.38 A C -ATOM 3279 O LEU B 815 -47.894 21.879 161.162 1.00107.39 A O -ATOM 3280 CB LEU B 815 -46.279 21.470 163.956 1.00109.21 A C -ATOM 3281 CG LEU B 815 -46.267 22.983 163.721 1.00110.18 A C -ATOM 3282 CD1 LEU B 815 -47.632 23.587 164.015 1.00111.20 A C -ATOM 3283 CD2 LEU B 815 -45.188 23.654 164.556 1.00106.74 A C -ATOM 3284 N ALA B 816 -46.249 20.356 160.934 1.00102.04 A N -ATOM 3285 CA ALA B 816 -46.094 20.632 159.509 1.00 97.52 A C -ATOM 3286 C ALA B 816 -47.380 20.354 158.742 1.00107.36 A C -ATOM 3287 O ALA B 816 -47.691 21.059 157.775 1.00110.27 A O -ATOM 3288 CB ALA B 816 -44.942 19.807 158.935 1.00 95.29 A C -ATOM 3289 N TRP B 817 -48.137 19.339 159.156 1.00110.22 A N -ATOM 3290 CA TRP B 817 -49.443 19.068 158.571 1.00 99.38 A C -ATOM 3291 C TRP B 817 -50.554 19.874 159.228 1.00 99.53 A C -ATOM 3292 O TRP B 817 -51.538 20.217 158.561 1.00106.96 A O -ATOM 3293 CB TRP B 817 -49.779 17.579 158.683 1.00 96.76 A C -ATOM 3294 CG TRP B 817 -48.740 16.655 158.126 1.00 91.48 A C -ATOM 3295 CD1 TRP B 817 -47.775 15.991 158.825 1.00 93.10 A C -ATOM 3296 CD2 TRP B 817 -48.578 16.272 156.756 1.00 89.35 A C -ATOM 3297 CE2 TRP B 817 -47.487 15.383 156.697 1.00 87.21 A C -ATOM 3298 CE3 TRP B 817 -49.245 16.601 155.573 1.00 85.63 A C -ATOM 3299 NE1 TRP B 817 -47.014 15.227 157.973 1.00 84.82 A N -ATOM 3300 CZ2 TRP B 817 -47.052 14.815 155.502 1.00 90.28 A C -ATOM 3301 CZ3 TRP B 817 -48.811 16.038 154.389 1.00 94.30 A C -ATOM 3302 CH2 TRP B 817 -47.725 15.156 154.361 1.00 94.33 A C -ATOM 3303 N GLY B 818 -50.417 20.183 160.516 1.00 94.58 A N -ATOM 3304 CA GLY B 818 -51.462 20.847 161.271 1.00 99.59 A C -ATOM 3305 C GLY B 818 -51.805 22.242 160.792 1.00108.86 A C -ATOM 3306 O GLY B 818 -52.889 22.465 160.249 1.00117.21 A O -ATOM 3307 N VAL B 819 -50.898 23.193 160.998 1.00120.33 A N -ATOM 3308 CA VAL B 819 -51.109 24.580 160.602 1.00124.89 A C -ATOM 3309 C VAL B 819 -49.936 25.022 159.741 1.00122.86 A C -ATOM 3310 O VAL B 819 -48.776 24.761 160.077 1.00115.86 A O -ATOM 3311 CB VAL B 819 -51.271 25.507 161.826 1.00124.37 A C -ATOM 3312 CG1 VAL B 819 -51.452 26.949 161.384 1.00126.19 A C -ATOM 3313 CG2 VAL B 819 -52.451 25.061 162.676 1.00121.23 A C -ATOM 3314 N ASN B 820 -50.238 25.690 158.630 1.00128.79 A N -ATOM 3315 CA ASN B 820 -49.199 26.157 157.721 1.00134.11 A C -ATOM 3316 C ASN B 820 -48.430 27.320 158.338 1.00127.61 A C -ATOM 3317 O ASN B 820 -48.745 28.487 158.087 1.00130.98 A O -ATOM 3318 CB ASN B 820 -49.807 26.559 156.376 1.00130.92 A C -ATOM 3319 CG ASN B 820 -48.764 27.008 155.370 1.00124.49 A C -ATOM 3320 ND2 ASN B 820 -49.210 27.683 154.318 1.00133.88 A N -ATOM 3321 OD1 ASN B 820 -47.573 26.742 155.530 1.00115.32 A O -ATOM 3322 N LEU B 821 -47.428 27.009 159.155 1.00116.60 A N -ATOM 3323 CA LEU B 821 -46.553 28.016 159.757 1.00124.17 A C -ATOM 3324 C LEU B 821 -45.130 27.762 159.284 1.00125.27 A C -ATOM 3325 O LEU B 821 -44.425 26.909 159.853 1.00123.86 A O -ATOM 3326 CB LEU B 821 -46.632 27.974 161.281 1.00135.07 A C -ATOM 3327 CG LEU B 821 -47.993 28.311 161.897 1.00139.40 A C -ATOM 3328 CD1 LEU B 821 -47.899 28.370 163.413 1.00138.30 A C -ATOM 3329 CD2 LEU B 821 -48.521 29.622 161.342 1.00136.05 A C -ATOM 3330 N PRO B 822 -44.659 28.470 158.257 1.00128.15 A N -ATOM 3331 CA PRO B 822 -43.322 28.193 157.721 1.00127.09 A C -ATOM 3332 C PRO B 822 -42.234 28.941 158.472 1.00129.52 A C -ATOM 3333 O PRO B 822 -42.476 29.467 159.563 1.00128.41 A O -ATOM 3334 CB PRO B 822 -43.424 28.663 156.263 1.00122.61 A C -ATOM 3335 CG PRO B 822 -44.755 29.426 156.156 1.00122.16 A C -ATOM 3336 CD PRO B 822 -45.306 29.579 157.540 1.00124.54 A C -ATOM 3337 N ALA B 823 -41.036 28.997 157.897 1.00127.73 A N -ATOM 3338 CA ALA B 823 -39.932 29.733 158.498 1.00130.29 A C -ATOM 3339 C ALA B 823 -38.857 29.965 157.446 1.00129.95 A C -ATOM 3340 O ALA B 823 -38.953 29.491 156.311 1.00132.85 A O -ATOM 3341 CB ALA B 823 -39.358 28.997 159.707 1.00136.96 A C -ATOM 3342 N HIS B 824 -37.823 30.709 157.844 1.00126.46 A N -ATOM 3343 CA HIS B 824 -36.679 30.934 156.968 1.00129.53 A C -ATOM 3344 C HIS B 824 -35.918 29.637 156.733 1.00129.93 A C -ATOM 3345 O HIS B 824 -35.644 29.260 155.587 1.00128.70 A O -ATOM 3346 CB HIS B 824 -35.762 31.993 157.578 1.00133.20 A C -ATOM 3347 CG HIS B 824 -34.545 32.284 156.759 1.00135.40 A C -ATOM 3348 CD2 HIS B 824 -33.264 31.866 156.887 1.00138.82 A C -ATOM 3349 ND1 HIS B 824 -34.574 33.095 155.645 1.00126.20 A N -ATOM 3350 CE1 HIS B 824 -33.361 33.169 155.126 1.00133.54 A C -ATOM 3351 NE2 HIS B 824 -32.548 32.431 155.860 1.00137.92 A N -ATOM 3352 N THR B 825 -35.577 28.939 157.813 1.00120.56 A N -ATOM 3353 CA THR B 825 -34.878 27.662 157.755 1.00122.94 A C -ATOM 3354 C THR B 825 -35.693 26.624 158.514 1.00127.95 A C -ATOM 3355 O THR B 825 -35.889 26.736 159.730 1.00129.72 A O -ATOM 3356 CB THR B 825 -33.460 27.781 158.321 1.00122.75 A C -ATOM 3357 CG2 THR B 825 -33.453 28.551 159.643 1.00129.16 A C -ATOM 3358 OG1 THR B 825 -32.892 26.476 158.509 1.00125.85 A O -ATOM 3359 N VAL B 826 -36.183 25.630 157.784 1.00133.45 A N -ATOM 3360 CA VAL B 826 -36.636 24.384 158.385 1.00122.95 A C -ATOM 3361 C VAL B 826 -35.410 23.758 159.045 1.00126.74 A C -ATOM 3362 O VAL B 826 -34.287 24.158 158.742 1.00123.93 A O -ATOM 3363 CB VAL B 826 -37.249 23.449 157.323 1.00130.60 A C -ATOM 3364 CG1 VAL B 826 -38.649 23.889 156.940 1.00125.35 A C -ATOM 3365 CG2 VAL B 826 -36.389 23.425 156.083 1.00139.15 A C -ATOM 3366 N ILE B 827 -35.597 22.821 159.979 1.00142.65 A N -ATOM 3367 CA ILE B 827 -34.556 21.835 160.308 1.00138.03 A C -ATOM 3368 C ILE B 827 -35.174 20.486 160.668 1.00143.88 A C -ATOM 3369 O ILE B 827 -36.380 20.393 160.920 1.00157.82 A O -ATOM 3370 CB ILE B 827 -33.582 22.281 161.436 1.00143.74 A C -ATOM 3371 CG1 ILE B 827 -34.290 22.759 162.665 1.00154.09 A C -ATOM 3372 CG2 ILE B 827 -32.644 23.383 161.064 1.00132.70 A C -ATOM 3373 CD1 ILE B 827 -33.287 23.284 163.755 1.00158.73 A C -ATOM 3374 N ILE B 828 -34.356 19.418 160.635 1.00135.75 A N -ATOM 3375 CA ILE B 828 -34.775 18.069 161.046 1.00140.49 A C -ATOM 3376 C ILE B 828 -33.650 17.363 161.808 1.00135.45 A C -ATOM 3377 O ILE B 828 -32.555 17.915 161.963 1.00139.33 A O -ATOM 3378 CB ILE B 828 -35.231 17.221 159.835 1.00137.55 A C -ATOM 3379 CG1 ILE B 828 -34.117 16.973 158.817 1.00134.60 A C -ATOM 3380 CG2 ILE B 828 -36.405 17.843 159.105 1.00114.97 A C -ATOM 3381 CD1 ILE B 828 -33.247 15.781 159.090 1.00132.80 A C -ATOM 3382 N LYS B 829 -33.905 16.131 162.272 1.00134.06 A N -ATOM 3383 CA LYS B 829 -32.903 15.307 162.952 1.00132.68 A C -ATOM 3384 C LYS B 829 -32.781 13.922 162.315 1.00132.16 A C -ATOM 3385 O LYS B 829 -33.089 13.746 161.136 1.00136.44 A O -ATOM 3386 CB LYS B 829 -33.244 15.160 164.438 1.00142.36 A C -ATOM 3387 CG LYS B 829 -33.328 16.461 165.241 1.00147.95 A C -ATOM 3388 CD LYS B 829 -32.149 17.400 164.999 1.00151.48 A C -ATOM 3389 CE LYS B 829 -30.832 16.765 165.408 1.00155.07 A C -ATOM 3390 NZ LYS B 829 -29.665 17.378 164.716 1.00159.19 A N -ATOM 3391 N GLY B 830 -32.329 12.928 163.076 1.00137.04 A N -ATOM 3392 CA GLY B 830 -32.236 11.580 162.541 1.00132.86 A C -ATOM 3393 C GLY B 830 -33.578 11.025 162.103 1.00139.39 A C -ATOM 3394 O GLY B 830 -34.380 10.599 162.940 1.00146.61 A O -ATOM 3395 N THR B 831 -33.839 11.026 160.794 1.00131.54 A N -ATOM 3396 CA THR B 831 -35.143 10.616 160.282 1.00122.84 A C -ATOM 3397 C THR B 831 -35.331 9.110 160.410 1.00128.82 A C -ATOM 3398 O THR B 831 -35.385 8.395 159.403 1.00134.12 A O -ATOM 3399 CB THR B 831 -35.315 11.031 158.819 1.00131.58 A C -ATOM 3400 CG2 THR B 831 -35.043 12.518 158.652 1.00125.13 A C -ATOM 3401 OG1 THR B 831 -34.402 10.290 158.003 1.00130.49 A O -ATOM 3402 N GLN B 832 -35.429 8.618 161.643 1.00129.10 A N -ATOM 3403 CA GLN B 832 -35.683 7.202 161.906 1.00125.37 A C -ATOM 3404 C GLN B 832 -36.720 7.137 163.022 1.00123.70 A C -ATOM 3405 O GLN B 832 -36.375 7.217 164.204 1.00122.97 A O -ATOM 3406 CB GLN B 832 -34.405 6.464 162.281 1.00110.19 A C -ATOM 3407 CG GLN B 832 -34.344 5.040 161.760 1.00106.53 A C -ATOM 3408 CD GLN B 832 -33.268 4.217 162.438 1.00120.26 A C -ATOM 3409 NE2 GLN B 832 -32.845 3.142 161.784 1.00115.89 A N -ATOM 3410 OE1 GLN B 832 -32.827 4.539 163.541 1.00126.70 A O -ATOM 3411 N VAL B 833 -37.985 7.001 162.641 1.00118.16 A N -ATOM 3412 CA VAL B 833 -39.083 7.010 163.595 1.00113.02 A C -ATOM 3413 C VAL B 833 -39.403 5.577 164.006 1.00112.06 A C -ATOM 3414 O VAL B 833 -39.034 4.610 163.335 1.00102.68 A O -ATOM 3415 CB VAL B 833 -40.325 7.717 163.011 1.00110.61 A C -ATOM 3416 CG1 VAL B 833 -41.051 6.803 162.035 1.00111.66 A C -ATOM 3417 CG2 VAL B 833 -41.258 8.193 164.121 1.00116.59 A C -ATOM 3418 N TYR B 834 -40.091 5.442 165.136 1.00108.21 A N -ATOM 3419 CA TYR B 834 -40.552 4.149 165.622 1.00101.62 A C -ATOM 3420 C TYR B 834 -41.918 3.849 165.016 1.00108.83 A C -ATOM 3421 O TYR B 834 -42.865 4.622 165.193 1.00108.74 A O -ATOM 3422 CB TYR B 834 -40.624 4.140 167.148 1.00101.33 A C -ATOM 3423 CG TYR B 834 -41.247 2.889 167.724 1.00100.02 A C -ATOM 3424 CD1 TYR B 834 -40.725 1.635 167.435 1.00 97.78 A C -ATOM 3425 CD2 TYR B 834 -42.356 2.961 168.556 1.00 92.60 A C -ATOM 3426 CE1 TYR B 834 -41.289 0.488 167.957 1.00 95.48 A C -ATOM 3427 CE2 TYR B 834 -42.928 1.819 169.084 1.00 94.27 A C -ATOM 3428 CZ TYR B 834 -42.390 0.585 168.781 1.00102.80 A C -ATOM 3429 OH TYR B 834 -42.952 -0.557 169.302 1.00102.47 A O -ATOM 3430 N SER B 835 -42.015 2.731 164.301 1.00104.38 A N -ATOM 3431 CA SER B 835 -43.265 2.329 163.667 1.00100.79 A C -ATOM 3432 C SER B 835 -43.828 1.109 164.379 1.00102.33 A C -ATOM 3433 O SER B 835 -43.244 0.017 164.280 1.00 99.72 A O -ATOM 3434 CB SER B 835 -43.045 2.029 162.183 1.00106.47 A C -ATOM 3435 OG SER B 835 -44.277 1.793 161.523 1.00115.53 A O -ATOM 3436 N PRO B 836 -44.942 1.235 165.105 1.00 94.12 A N -ATOM 3437 CA PRO B 836 -45.507 0.063 165.794 1.00 93.66 A C -ATOM 3438 C PRO B 836 -45.961 -1.040 164.855 1.00 98.57 A C -ATOM 3439 O PRO B 836 -46.130 -2.180 165.304 1.00100.90 A O -ATOM 3440 CB PRO B 836 -46.691 0.652 166.574 1.00 86.90 A C -ATOM 3441 CG PRO B 836 -46.377 2.109 166.707 1.00 87.93 A C -ATOM 3442 CD PRO B 836 -45.654 2.477 165.447 1.00 84.58 A C -ATOM 3443 N GLU B 837 -46.166 -0.741 163.569 1.00104.50 A N -ATOM 3444 CA GLU B 837 -46.602 -1.769 162.630 1.00107.03 A C -ATOM 3445 C GLU B 837 -45.554 -2.863 162.469 1.00107.30 A C -ATOM 3446 O GLU B 837 -45.898 -4.015 162.182 1.00 99.53 A O -ATOM 3447 CB GLU B 837 -46.931 -1.140 161.275 1.00113.63 A C -ATOM 3448 CG GLU B 837 -48.212 -0.311 161.256 1.00118.21 A C -ATOM 3449 CD GLU B 837 -48.070 1.026 161.964 1.00118.03 A C -ATOM 3450 OE1 GLU B 837 -46.930 1.403 162.310 1.00115.13 A O -ATOM 3451 OE2 GLU B 837 -49.100 1.700 162.176 1.00118.12 A O -ATOM 3452 N LYS B 838 -44.277 -2.525 162.646 1.00107.03 A N -ATOM 3453 CA LYS B 838 -43.206 -3.508 162.644 1.00107.01 A C -ATOM 3454 C LYS B 838 -42.440 -3.560 163.958 1.00111.29 A C -ATOM 3455 O LYS B 838 -41.636 -4.480 164.148 1.00111.86 A O -ATOM 3456 CB LYS B 838 -42.221 -3.229 161.496 1.00118.04 A C -ATOM 3457 CG LYS B 838 -41.949 -4.427 160.589 1.00125.98 A C -ATOM 3458 CD LYS B 838 -41.028 -5.444 161.249 1.00124.08 A C -ATOM 3459 CE LYS B 838 -40.642 -6.557 160.287 1.00120.19 A C -ATOM 3460 NZ LYS B 838 -39.637 -7.481 160.882 1.00110.92 A N -ATOM 3461 N GLY B 839 -42.669 -2.618 164.870 1.00103.77 A N -ATOM 3462 CA GLY B 839 -41.928 -2.593 166.113 1.00110.34 A C -ATOM 3463 C GLY B 839 -40.465 -2.252 165.963 1.00108.25 A C -ATOM 3464 O GLY B 839 -39.680 -2.509 166.879 1.00103.80 A O -ATOM 3465 N ARG B 840 -40.073 -1.679 164.830 1.00110.88 A N -ATOM 3466 CA ARG B 840 -38.690 -1.339 164.539 1.00 99.65 A C -ATOM 3467 C ARG B 840 -38.524 0.175 164.479 1.00103.81 A C -ATOM 3468 O ARG B 840 -39.471 0.944 164.667 1.00101.76 A O -ATOM 3469 CB ARG B 840 -38.243 -1.977 163.222 1.00103.45 A C -ATOM 3470 CG ARG B 840 -38.334 -3.490 163.178 1.00110.90 A C -ATOM 3471 CD ARG B 840 -37.720 -4.021 161.893 1.00117.55 A C -ATOM 3472 NE ARG B 840 -38.381 -3.475 160.710 1.00114.62 A N -ATOM 3473 CZ ARG B 840 -37.930 -3.618 159.468 1.00119.05 A C -ATOM 3474 NH1 ARG B 840 -36.809 -4.289 159.240 1.00128.19 A N -ATOM 3475 NH2 ARG B 840 -38.598 -3.088 158.453 1.00121.79 A N -ATOM 3476 N TRP B 841 -37.292 0.597 164.209 1.00107.04 A N -ATOM 3477 CA TRP B 841 -36.952 1.993 163.945 1.00105.33 A C -ATOM 3478 C TRP B 841 -36.470 2.062 162.501 1.00116.61 A C -ATOM 3479 O TRP B 841 -35.271 1.984 162.225 1.00123.83 A O -ATOM 3480 CB TRP B 841 -35.889 2.512 164.930 1.00114.07 A C -ATOM 3481 CG TRP B 841 -36.322 2.485 166.366 1.00107.94 A C -ATOM 3482 CD1 TRP B 841 -36.375 1.397 167.187 1.00100.88 A C -ATOM 3483 CD2 TRP B 841 -36.751 3.603 167.154 1.00 98.83 A C -ATOM 3484 CE2 TRP B 841 -37.054 3.115 168.441 1.00 98.41 A C -ATOM 3485 CE3 TRP B 841 -36.911 4.968 166.896 1.00 94.55 A C -ATOM 3486 NE1 TRP B 841 -36.817 1.765 168.435 1.00 96.30 A N -ATOM 3487 CZ2 TRP B 841 -37.508 3.943 169.466 1.00 92.37 A C -ATOM 3488 CZ3 TRP B 841 -37.362 5.788 167.915 1.00 89.33 A C -ATOM 3489 CH2 TRP B 841 -37.655 5.273 169.184 1.00 94.16 A C -ATOM 3490 N THR B 842 -37.414 2.187 161.576 1.00117.61 A N -ATOM 3491 CA THR B 842 -37.110 2.265 160.156 1.00117.77 A C -ATOM 3492 C THR B 842 -37.064 3.721 159.704 1.00117.10 A C -ATOM 3493 O THR B 842 -37.405 4.643 160.450 1.00118.24 A O -ATOM 3494 CB THR B 842 -38.141 1.481 159.338 1.00112.91 A C -ATOM 3495 CG2 THR B 842 -38.107 0.007 159.715 1.00104.49 A C -ATOM 3496 OG1 THR B 842 -39.451 2.003 159.588 1.00106.39 A O -ATOM 3497 N GLU B 843 -36.632 3.917 158.460 1.00117.06 A N -ATOM 3498 CA GLU B 843 -36.491 5.262 157.920 1.00123.67 A C -ATOM 3499 C GLU B 843 -37.840 5.973 157.879 1.00117.57 A C -ATOM 3500 O GLU B 843 -38.893 5.351 157.709 1.00123.90 A O -ATOM 3501 CB GLU B 843 -35.876 5.211 156.520 1.00126.70 A C -ATOM 3502 CG GLU B 843 -34.410 4.799 156.497 1.00126.25 A C -ATOM 3503 CD GLU B 843 -33.528 5.724 157.315 1.00124.09 A C -ATOM 3504 OE1 GLU B 843 -33.023 5.287 158.371 1.00121.17 A O -ATOM 3505 OE2 GLU B 843 -33.341 6.888 156.904 1.00122.04 A O -ATOM 3506 N LEU B 844 -37.794 7.294 158.046 1.00112.45 A N -ATOM 3507 CA LEU B 844 -39.009 8.097 158.106 1.00109.18 A C -ATOM 3508 C LEU B 844 -39.753 8.044 156.775 1.00108.07 A C -ATOM 3509 O LEU B 844 -39.153 7.901 155.704 1.00109.13 A O -ATOM 3510 CB LEU B 844 -38.663 9.543 158.471 1.00107.42 A C -ATOM 3511 CG LEU B 844 -39.787 10.580 158.532 1.00112.08 A C -ATOM 3512 CD1 LEU B 844 -40.880 10.141 159.497 1.00119.29 A C -ATOM 3513 CD2 LEU B 844 -39.236 11.939 158.925 1.00103.22 A C -ATOM 3514 N GLY B 845 -41.078 8.148 156.856 1.00103.45 A N -ATOM 3515 CA GLY B 845 -41.883 8.119 155.648 1.00108.30 A C -ATOM 3516 C GLY B 845 -41.572 9.301 154.744 1.00102.48 A C -ATOM 3517 O GLY B 845 -41.405 10.436 155.200 1.00 94.85 A O -ATOM 3518 N ALA B 846 -41.498 9.022 153.437 1.00 99.91 A N -ATOM 3519 CA ALA B 846 -41.127 10.052 152.471 1.00 90.14 A C -ATOM 3520 C ALA B 846 -42.142 11.185 152.428 1.00 85.07 A C -ATOM 3521 O ALA B 846 -41.773 12.338 152.178 1.00 81.96 A O -ATOM 3522 CB ALA B 846 -40.973 9.435 151.082 1.00 92.29 A C -ATOM 3523 N LEU B 847 -43.421 10.879 152.655 1.00 97.30 A N -ATOM 3524 CA LEU B 847 -44.452 11.908 152.587 1.00 96.58 A C -ATOM 3525 C LEU B 847 -44.269 12.958 153.674 1.00 96.89 A C -ATOM 3526 O LEU B 847 -44.593 14.133 153.463 1.00 95.37 A O -ATOM 3527 CB LEU B 847 -45.831 11.260 152.686 1.00 95.50 A C -ATOM 3528 CG LEU B 847 -47.047 12.183 152.673 1.00 95.72 A C -ATOM 3529 CD1 LEU B 847 -47.015 13.114 151.474 1.00 89.37 A C -ATOM 3530 CD2 LEU B 847 -48.312 11.359 152.671 1.00 95.91 A C -ATOM 3531 N ASP B 848 -43.749 12.560 154.837 1.00 98.08 A N -ATOM 3532 CA ASP B 848 -43.497 13.521 155.906 1.00 95.84 A C -ATOM 3533 C ASP B 848 -42.375 14.481 155.530 1.00 90.02 A C -ATOM 3534 O ASP B 848 -42.495 15.698 155.716 1.00 86.99 A O -ATOM 3535 CB ASP B 848 -43.151 12.788 157.203 1.00 97.23 A C -ATOM 3536 CG ASP B 848 -44.343 12.077 157.811 1.00 98.20 A C -ATOM 3537 OD1 ASP B 848 -45.470 12.603 157.705 1.00 93.62 A O -ATOM 3538 OD2 ASP B 848 -44.149 10.993 158.401 1.00 86.85 A O -ATOM 3539 N ILE B 849 -41.277 13.946 154.989 1.00 98.41 A N -ATOM 3540 CA ILE B 849 -40.068 14.739 154.781 1.00 96.04 A C -ATOM 3541 C ILE B 849 -40.325 15.877 153.802 1.00 95.68 A C -ATOM 3542 O ILE B 849 -39.834 16.997 153.989 1.00100.15 A O -ATOM 3543 CB ILE B 849 -38.919 13.831 154.307 1.00 81.48 A C -ATOM 3544 CG1 ILE B 849 -38.801 12.613 155.224 1.00 91.22 A C -ATOM 3545 CG2 ILE B 849 -37.609 14.601 154.273 1.00 81.86 A C -ATOM 3546 CD1 ILE B 849 -38.371 11.356 154.511 1.00 97.39 A C -ATOM 3547 N LEU B 850 -41.094 15.614 152.744 1.00 83.41 A N -ATOM 3548 CA LEU B 850 -41.387 16.662 151.772 1.00 84.88 A C -ATOM 3549 C LEU B 850 -42.248 17.757 152.392 1.00 91.59 A C -ATOM 3550 O LEU B 850 -41.957 18.949 152.242 1.00 94.30 A O -ATOM 3551 CB LEU B 850 -42.066 16.063 150.541 1.00 95.15 A C -ATOM 3552 CG LEU B 850 -41.127 15.786 149.365 1.00 90.18 A C -ATOM 3553 CD1 LEU B 850 -41.854 15.056 148.249 1.00 79.26 A C -ATOM 3554 CD2 LEU B 850 -40.516 17.082 148.853 1.00 88.08 A C -ATOM 3555 N GLN B 851 -43.312 17.368 153.098 1.00102.92 A N -ATOM 3556 CA GLN B 851 -44.122 18.348 153.815 1.00101.52 A C -ATOM 3557 C GLN B 851 -43.311 19.060 154.888 1.00101.82 A C -ATOM 3558 O GLN B 851 -43.576 20.228 155.197 1.00104.49 A O -ATOM 3559 CB GLN B 851 -45.338 17.661 154.437 1.00 89.48 A C -ATOM 3560 CG GLN B 851 -46.303 18.592 155.151 1.00 84.65 A C -ATOM 3561 CD GLN B 851 -47.097 19.457 154.194 1.00101.13 A C -ATOM 3562 NE2 GLN B 851 -47.727 20.497 154.723 1.00107.91 A N -ATOM 3563 OE1 GLN B 851 -47.151 19.189 152.993 1.00106.80 A O -ATOM 3564 N MET B 852 -42.319 18.376 155.461 1.00 98.50 A N -ATOM 3565 CA MET B 852 -41.468 18.986 156.476 1.00100.36 A C -ATOM 3566 C MET B 852 -40.677 20.152 155.896 1.00104.25 A C -ATOM 3567 O MET B 852 -40.846 21.305 156.309 1.00 98.21 A O -ATOM 3568 CB MET B 852 -40.524 17.932 157.058 1.00106.34 A C -ATOM 3569 CG MET B 852 -41.022 17.260 158.326 1.00 98.14 A C -ATOM 3570 SD MET B 852 -39.655 16.801 159.404 1.00117.20 A S -ATOM 3571 CE MET B 852 -40.445 15.643 160.514 1.00110.59 A C -ATOM 3572 N LEU B 853 -39.809 19.867 154.923 1.00106.61 A N -ATOM 3573 CA LEU B 853 -38.961 20.894 154.330 1.00100.94 A C -ATOM 3574 C LEU B 853 -39.743 21.907 153.506 1.00103.01 A C -ATOM 3575 O LEU B 853 -39.170 22.928 153.111 1.00113.59 A O -ATOM 3576 CB LEU B 853 -37.881 20.250 153.458 1.00 87.57 A C -ATOM 3577 CG LEU B 853 -36.657 19.669 154.172 1.00 85.66 A C -ATOM 3578 CD1 LEU B 853 -36.960 18.320 154.813 1.00 94.66 A C -ATOM 3579 CD2 LEU B 853 -35.477 19.561 153.219 1.00102.33 A C -ATOM 3580 N GLY B 854 -41.026 21.658 153.237 1.00100.14 A N -ATOM 3581 CA GLY B 854 -41.823 22.617 152.494 1.00106.79 A C -ATOM 3582 C GLY B 854 -42.076 23.907 153.243 1.00111.16 A C -ATOM 3583 O GLY B 854 -42.498 24.899 152.637 1.00112.78 A O -ATOM 3584 N ARG B 855 -41.831 23.917 154.549 1.00115.41 A N -ATOM 3585 CA ARG B 855 -41.995 25.112 155.364 1.00116.21 A C -ATOM 3586 C ARG B 855 -40.779 26.030 155.320 1.00120.82 A C -ATOM 3587 O ARG B 855 -40.675 26.937 156.154 1.00119.64 A O -ATOM 3588 CB ARG B 855 -42.302 24.718 156.810 1.00111.16 A C -ATOM 3589 CG ARG B 855 -43.676 24.098 156.992 1.00108.01 A C -ATOM 3590 CD ARG B 855 -44.757 25.056 156.529 1.00112.41 A C -ATOM 3591 NE ARG B 855 -46.083 24.448 156.538 1.00115.05 A N -ATOM 3592 CZ ARG B 855 -46.617 23.808 155.504 1.00115.48 A C -ATOM 3593 NH1 ARG B 855 -45.934 23.686 154.374 1.00117.10 A N -ATOM 3594 NH2 ARG B 855 -47.832 23.288 155.602 1.00117.88 A N -ATOM 3595 N ALA B 856 -39.860 25.813 154.381 1.00117.84 A N -ATOM 3596 CA ALA B 856 -38.685 26.669 154.222 1.00107.11 A C -ATOM 3597 C ALA B 856 -39.053 27.790 153.261 1.00116.54 A C -ATOM 3598 O ALA B 856 -38.940 27.655 152.042 1.00134.62 A O -ATOM 3599 CB ALA B 856 -37.491 25.870 153.720 1.00105.51 A C -ATOM 3600 N GLY B 857 -39.505 28.911 153.813 1.00107.08 A N -ATOM 3601 CA GLY B 857 -39.898 30.016 152.967 1.00114.73 A C -ATOM 3602 C GLY B 857 -40.426 31.240 153.681 1.00112.21 A C -ATOM 3603 O GLY B 857 -39.666 32.171 153.962 1.00109.03 A O -ATOM 3604 N ARG B 858 -41.725 31.240 153.990 1.00118.01 A N -ATOM 3605 CA ARG B 858 -42.462 32.443 154.365 1.00127.78 A C -ATOM 3606 C ARG B 858 -42.318 33.468 153.247 1.00124.74 A C -ATOM 3607 O ARG B 858 -41.582 34.452 153.398 1.00125.09 A O -ATOM 3608 CB ARG B 858 -41.978 33.024 155.697 1.00131.33 A C -ATOM 3609 CG ARG B 858 -42.160 32.105 156.890 1.00125.11 A C -ATOM 3610 CD ARG B 858 -41.845 32.824 158.196 1.00130.75 A C -ATOM 3611 NE ARG B 858 -40.412 32.873 158.475 1.00130.87 A N -ATOM 3612 CZ ARG B 858 -39.656 33.958 158.344 1.00127.16 A C -ATOM 3613 NH1 ARG B 858 -40.193 35.100 157.939 1.00115.37 A N -ATOM 3614 NH2 ARG B 858 -38.361 33.901 158.623 1.00128.18 A N -ATOM 3615 N PRO B 859 -42.991 33.268 152.110 1.00130.75 A N -ATOM 3616 CA PRO B 859 -42.826 34.208 150.989 1.00142.88 A C -ATOM 3617 C PRO B 859 -43.281 35.617 151.313 1.00142.41 A C -ATOM 3618 O PRO B 859 -42.775 36.576 150.716 1.00153.95 A O -ATOM 3619 CB PRO B 859 -43.681 33.582 149.877 1.00150.73 A C -ATOM 3620 CG PRO B 859 -43.842 32.146 150.271 1.00146.43 A C -ATOM 3621 CD PRO B 859 -43.882 32.149 151.766 1.00135.87 A C -ATOM 3622 N GLN B 860 -44.221 35.775 152.242 1.00126.99 A N -ATOM 3623 CA GLN B 860 -44.678 37.098 152.638 1.00139.23 A C -ATOM 3624 C GLN B 860 -43.695 37.819 153.549 1.00147.87 A C -ATOM 3625 O GLN B 860 -43.873 39.016 153.796 1.00151.90 A O -ATOM 3626 CB GLN B 860 -46.039 36.996 153.332 1.00153.38 A C -ATOM 3627 CG GLN B 860 -47.201 36.733 152.388 1.00168.25 A C -ATOM 3628 CD GLN B 860 -47.429 37.871 151.412 1.00168.87 A C -ATOM 3629 NE2 GLN B 860 -47.939 37.544 150.230 1.00166.86 A N -ATOM 3630 OE1 GLN B 860 -47.150 39.031 151.717 1.00162.69 A O -ATOM 3631 N TYR B 861 -42.661 37.130 154.046 1.00145.80 A N -ATOM 3632 CA TYR B 861 -41.739 37.725 155.006 1.00142.49 A C -ATOM 3633 C TYR B 861 -40.306 37.243 154.805 1.00131.88 A C -ATOM 3634 O TYR B 861 -39.517 37.235 155.757 1.00138.52 A O -ATOM 3635 CB TYR B 861 -42.176 37.427 156.443 1.00141.05 A C -ATOM 3636 CG TYR B 861 -43.295 38.305 156.953 1.00137.75 A C -ATOM 3637 CD1 TYR B 861 -43.280 39.678 156.740 1.00137.68 A C -ATOM 3638 CD2 TYR B 861 -44.366 37.762 157.649 1.00146.56 A C -ATOM 3639 CE1 TYR B 861 -44.302 40.483 157.206 1.00151.81 A C -ATOM 3640 CE2 TYR B 861 -45.392 38.559 158.119 1.00149.78 A C -ATOM 3641 CZ TYR B 861 -45.355 39.918 157.895 1.00152.30 A C -ATOM 3642 OH TYR B 861 -46.375 40.715 158.361 1.00149.29 A O -ATOM 3643 N ASP B 862 -39.944 36.849 153.587 1.00127.51 A N -ATOM 3644 CA ASP B 862 -38.601 36.338 153.335 1.00134.22 A C -ATOM 3645 C ASP B 862 -38.360 36.280 151.833 1.00126.30 A C -ATOM 3646 O ASP B 862 -39.270 36.492 151.026 1.00118.85 A O -ATOM 3647 CB ASP B 862 -38.403 34.958 153.967 1.00126.94 A C -ATOM 3648 CG ASP B 862 -36.954 34.663 154.291 1.00130.81 A C -ATOM 3649 OD1 ASP B 862 -36.071 35.033 153.488 1.00135.90 A O -ATOM 3650 OD2 ASP B 862 -36.697 34.060 155.353 1.00126.94 A O -ATOM 3651 N THR B 863 -37.109 35.985 151.471 1.00126.71 A N -ATOM 3652 CA THR B 863 -36.719 35.829 150.077 1.00124.11 A C -ATOM 3653 C THR B 863 -35.762 34.667 149.848 1.00114.45 A C -ATOM 3654 O THR B 863 -35.358 34.445 148.702 1.00108.38 A O -ATOM 3655 CB THR B 863 -36.075 37.122 149.549 1.00122.90 A C -ATOM 3656 CG2 THR B 863 -34.765 37.398 150.272 1.00125.15 A C -ATOM 3657 OG1 THR B 863 -35.817 36.992 148.145 1.00123.37 A O -ATOM 3658 N LYS B 864 -35.390 33.922 150.887 1.00110.97 A N -ATOM 3659 CA LYS B 864 -34.449 32.819 150.755 1.00110.14 A C -ATOM 3660 C LYS B 864 -34.786 31.751 151.785 1.00115.57 A C -ATOM 3661 O LYS B 864 -35.147 32.068 152.921 1.00120.97 A O -ATOM 3662 CB LYS B 864 -33.004 33.298 150.941 1.00115.15 A C -ATOM 3663 CG LYS B 864 -31.948 32.341 150.413 1.00114.95 A C -ATOM 3664 CD LYS B 864 -31.586 32.659 148.972 1.00110.51 A C -ATOM 3665 CE LYS B 864 -30.268 32.012 148.581 1.00107.26 A C -ATOM 3666 NZ LYS B 864 -29.799 32.467 147.243 1.00117.11 A N -ATOM 3667 N GLY B 865 -34.679 30.486 151.375 1.00115.26 A N -ATOM 3668 CA GLY B 865 -34.838 29.367 152.275 1.00114.10 A C -ATOM 3669 C GLY B 865 -33.493 28.775 152.673 1.00114.66 A C -ATOM 3670 O GLY B 865 -32.430 29.220 152.249 1.00119.79 A O -ATOM 3671 N GLU B 866 -33.557 27.742 153.509 1.00109.21 A N -ATOM 3672 CA GLU B 866 -32.333 27.109 153.986 1.00123.13 A C -ATOM 3673 C GLU B 866 -32.600 25.652 154.333 1.00124.47 A C -ATOM 3674 O GLU B 866 -33.456 25.358 155.173 1.00114.66 A O -ATOM 3675 CB GLU B 866 -31.765 27.870 155.189 1.00132.35 A C -ATOM 3676 CG GLU B 866 -30.264 27.711 155.351 1.00137.36 A C -ATOM 3677 CD GLU B 866 -29.799 27.956 156.770 1.00157.27 A C -ATOM 3678 OE1 GLU B 866 -29.831 27.007 157.579 1.00160.00 A O -ATOM 3679 OE2 GLU B 866 -29.385 29.096 157.071 1.00157.04 A O -ATOM 3680 N GLY B 867 -31.858 24.739 153.665 1.00128.65 A N -ATOM 3681 CA GLY B 867 -31.895 23.320 153.972 1.00126.57 A C -ATOM 3682 C GLY B 867 -30.910 22.900 155.063 1.00133.63 A C -ATOM 3683 O GLY B 867 -29.990 23.640 155.408 1.00142.39 A O -ATOM 3684 N ILE B 868 -31.093 21.660 155.547 1.00125.76 A N -ATOM 3685 CA ILE B 868 -31.038 21.358 156.979 1.00123.38 A C -ATOM 3686 C ILE B 868 -31.223 19.924 157.458 1.00122.54 A C -ATOM 3687 O ILE B 868 -31.705 19.707 158.580 1.00137.34 A O -ATOM 3688 CB ILE B 868 -32.098 22.216 157.671 1.00129.51 A C -ATOM 3689 CG1 ILE B 868 -33.406 22.090 156.842 1.00127.25 A C -ATOM 3690 CG2 ILE B 868 -31.457 23.582 158.054 1.00135.66 A C -ATOM 3691 CD1 ILE B 868 -34.322 20.873 157.081 1.00139.20 A C -ATOM 3692 N LEU B 869 -30.866 18.934 156.660 1.00109.10 A N -ATOM 3693 CA LEU B 869 -31.126 17.585 157.130 1.00115.88 A C -ATOM 3694 C LEU B 869 -29.849 16.966 157.692 1.00132.66 A C -ATOM 3695 O LEU B 869 -28.745 17.490 157.528 1.00137.92 A O -ATOM 3696 CB LEU B 869 -31.749 16.722 156.026 1.00111.45 A C -ATOM 3697 CG LEU B 869 -31.270 16.744 154.585 1.00141.60 A C -ATOM 3698 CD1 LEU B 869 -29.892 16.225 154.578 1.00142.25 A C -ATOM 3699 CD2 LEU B 869 -32.169 15.863 153.740 1.00123.40 A C -ATOM 3700 N ILE B 870 -30.027 15.846 158.391 1.00135.45 A N -ATOM 3701 CA ILE B 870 -28.936 15.142 159.056 1.00130.12 A C -ATOM 3702 C ILE B 870 -29.376 13.695 159.232 1.00116.29 A C -ATOM 3703 O ILE B 870 -30.324 13.419 159.978 1.00104.53 A O -ATOM 3704 CB ILE B 870 -28.598 15.773 160.424 1.00133.83 A C -ATOM 3705 CG1 ILE B 870 -27.709 17.001 160.264 1.00137.83 A C -ATOM 3706 CG2 ILE B 870 -27.857 14.782 161.311 1.00143.64 A C -ATOM 3707 CD1 ILE B 870 -27.087 17.471 161.532 1.00147.95 A C -ATOM 3708 N THR B 871 -28.708 12.765 158.561 1.00116.76 A N -ATOM 3709 CA THR B 871 -29.040 11.350 158.707 1.00116.75 A C -ATOM 3710 C THR B 871 -27.762 10.534 158.541 1.00116.48 A C -ATOM 3711 O THR B 871 -26.653 11.054 158.701 1.00129.48 A O -ATOM 3712 CB THR B 871 -30.139 10.939 157.710 1.00131.16 A C -ATOM 3713 CG2 THR B 871 -31.516 11.248 158.263 1.00133.77 A C -ATOM 3714 OG1 THR B 871 -29.952 11.622 156.463 1.00132.20 A O -ATOM 3715 N SER B 872 -27.917 9.246 158.232 1.00110.62 A N -ATOM 3716 CA SER B 872 -26.776 8.362 158.025 1.00119.85 A C -ATOM 3717 C SER B 872 -26.178 8.565 156.641 1.00129.55 A C -ATOM 3718 O SER B 872 -26.477 9.561 155.976 1.00132.58 A O -ATOM 3719 CB SER B 872 -27.189 6.899 158.215 1.00122.18 A C -ATOM 3720 OG SER B 872 -27.810 6.681 159.468 1.00128.96 A O -ATOM 3721 N HIS B 873 -25.341 7.628 156.198 1.00131.40 A N -ATOM 3722 CA HIS B 873 -24.754 7.690 154.865 1.00140.75 A C -ATOM 3723 C HIS B 873 -25.126 6.491 154.010 1.00147.86 A C -ATOM 3724 O HIS B 873 -25.571 6.667 152.870 1.00147.13 A O -ATOM 3725 CB HIS B 873 -23.223 7.810 154.954 1.00141.74 A C -ATOM 3726 CG HIS B 873 -22.538 7.781 153.623 1.00138.00 A C -ATOM 3727 CD2 HIS B 873 -22.201 8.780 152.773 1.00145.27 A C -ATOM 3728 ND1 HIS B 873 -22.121 6.611 153.023 1.00137.86 A N -ATOM 3729 CE1 HIS B 873 -21.556 6.892 151.862 1.00150.47 A C -ATOM 3730 NE2 HIS B 873 -21.592 8.201 151.687 1.00157.02 A N -ATOM 3731 N GLY B 874 -24.944 5.274 154.519 1.00152.79 A N -ATOM 3732 CA GLY B 874 -25.316 4.082 153.780 1.00155.64 A C -ATOM 3733 C GLY B 874 -26.809 3.995 153.544 1.00155.80 A C -ATOM 3734 O GLY B 874 -27.594 4.051 154.496 1.00155.61 A O -ATOM 3735 N GLU B 875 -27.208 3.858 152.277 1.00157.07 A N -ATOM 3736 CA GLU B 875 -28.617 3.867 151.876 1.00158.90 A C -ATOM 3737 C GLU B 875 -29.301 5.178 152.252 1.00153.10 A C -ATOM 3738 O GLU B 875 -30.497 5.202 152.549 1.00150.91 A O -ATOM 3739 CB GLU B 875 -29.382 2.680 152.471 1.00162.61 A C -ATOM 3740 CG GLU B 875 -28.786 1.324 152.145 1.00162.85 A C -ATOM 3741 CD GLU B 875 -29.095 0.883 150.730 1.00164.26 A C -ATOM 3742 OE1 GLU B 875 -30.291 0.716 150.408 1.00167.91 A O -ATOM 3743 OE2 GLU B 875 -28.146 0.706 149.939 1.00152.45 A O -ATOM 3744 N LEU B 876 -28.551 6.282 152.245 1.00146.71 A N -ATOM 3745 CA LEU B 876 -29.092 7.572 152.644 1.00141.72 A C -ATOM 3746 C LEU B 876 -29.002 8.648 151.570 1.00131.52 A C -ATOM 3747 O LEU B 876 -29.437 9.780 151.818 1.00122.58 A O -ATOM 3748 CB LEU B 876 -28.408 8.071 153.923 1.00141.10 A C -ATOM 3749 CG LEU B 876 -29.208 7.814 155.202 1.00134.06 A C -ATOM 3750 CD1 LEU B 876 -30.476 8.635 155.169 1.00119.51 A C -ATOM 3751 CD2 LEU B 876 -29.538 6.346 155.406 1.00134.89 A C -ATOM 3752 N GLN B 877 -28.458 8.343 150.390 1.00125.68 A N -ATOM 3753 CA GLN B 877 -28.681 9.224 149.250 1.00110.07 A C -ATOM 3754 C GLN B 877 -30.130 9.185 148.789 1.00108.79 A C -ATOM 3755 O GLN B 877 -30.502 9.934 147.879 1.00100.02 A O -ATOM 3756 CB GLN B 877 -27.755 8.851 148.092 1.00114.72 A C -ATOM 3757 CG GLN B 877 -28.076 7.518 147.444 1.00120.77 A C -ATOM 3758 CD GLN B 877 -27.510 7.404 146.042 1.00120.60 A C -ATOM 3759 NE2 GLN B 877 -27.003 6.225 145.704 1.00112.40 A N -ATOM 3760 OE1 GLN B 877 -27.527 8.365 145.272 1.00114.40 A O -ATOM 3761 N TYR B 878 -30.937 8.309 149.394 1.00114.20 A N -ATOM 3762 CA TYR B 878 -32.374 8.266 149.154 1.00110.04 A C -ATOM 3763 C TYR B 878 -33.017 9.634 149.341 1.00103.33 A C -ATOM 3764 O TYR B 878 -33.920 10.015 148.588 1.00102.88 A O -ATOM 3765 CB TYR B 878 -32.992 7.231 150.099 1.00112.51 A C -ATOM 3766 CG TYR B 878 -34.490 7.294 150.259 1.00110.16 A C -ATOM 3767 CD1 TYR B 878 -35.073 8.096 151.233 1.00107.81 A C -ATOM 3768 CD2 TYR B 878 -35.320 6.526 149.461 1.00108.96 A C -ATOM 3769 CE1 TYR B 878 -36.439 8.148 151.388 1.00102.79 A C -ATOM 3770 CE2 TYR B 878 -36.684 6.568 149.611 1.00108.77 A C -ATOM 3771 CZ TYR B 878 -37.240 7.382 150.574 1.00103.43 A C -ATOM 3772 OH TYR B 878 -38.605 7.426 150.723 1.00105.28 A O -ATOM 3773 N TYR B 879 -32.564 10.389 150.344 1.00102.68 A N -ATOM 3774 CA TYR B 879 -33.147 11.696 150.617 1.00103.58 A C -ATOM 3775 C TYR B 879 -32.717 12.740 149.597 1.00 98.39 A C -ATOM 3776 O TYR B 879 -33.404 13.755 149.439 1.00 88.60 A O -ATOM 3777 CB TYR B 879 -32.781 12.148 152.032 1.00115.25 A C -ATOM 3778 CG TYR B 879 -33.452 11.333 153.116 1.00114.83 A C -ATOM 3779 CD1 TYR B 879 -33.159 9.985 153.281 1.00118.95 A C -ATOM 3780 CD2 TYR B 879 -34.380 11.908 153.972 1.00111.61 A C -ATOM 3781 CE1 TYR B 879 -33.771 9.234 154.261 1.00122.38 A C -ATOM 3782 CE2 TYR B 879 -34.992 11.164 154.961 1.00116.75 A C -ATOM 3783 CZ TYR B 879 -34.686 9.826 155.098 1.00119.96 A C -ATOM 3784 OH TYR B 879 -35.293 9.077 156.080 1.00114.31 A O -ATOM 3785 N LEU B 880 -31.598 12.514 148.904 1.00106.85 A N -ATOM 3786 CA LEU B 880 -31.224 13.394 147.803 1.00104.36 A C -ATOM 3787 C LEU B 880 -32.210 13.270 146.649 1.00102.53 A C -ATOM 3788 O LEU B 880 -32.552 14.268 146.004 1.00 96.16 A O -ATOM 3789 CB LEU B 880 -29.809 13.069 147.323 1.00 96.89 A C -ATOM 3790 CG LEU B 880 -28.713 12.821 148.361 1.00 98.79 A C -ATOM 3791 CD1 LEU B 880 -27.407 12.465 147.675 1.00 95.16 A C -ATOM 3792 CD2 LEU B 880 -28.525 14.032 149.233 1.00 98.68 A C -ATOM 3793 N SER B 881 -32.680 12.051 146.378 1.00 97.89 A N -ATOM 3794 CA SER B 881 -33.588 11.822 145.261 1.00 91.39 A C -ATOM 3795 C SER B 881 -35.021 12.222 145.587 1.00 96.37 A C -ATOM 3796 O SER B 881 -35.793 12.532 144.674 1.00100.09 A O -ATOM 3797 CB SER B 881 -33.533 10.353 144.838 1.00 95.37 A C -ATOM 3798 OG SER B 881 -33.513 9.497 145.968 1.00 99.00 A O -ATOM 3799 N LEU B 882 -35.396 12.221 146.867 1.00 95.09 A N -ATOM 3800 CA LEU B 882 -36.755 12.600 147.241 1.00 88.73 A C -ATOM 3801 C LEU B 882 -36.969 14.099 147.074 1.00 93.70 A C -ATOM 3802 O LEU B 882 -37.880 14.536 146.360 1.00 83.50 A O -ATOM 3803 CB LEU B 882 -37.044 12.174 148.681 1.00 96.53 A C -ATOM 3804 CG LEU B 882 -38.391 12.627 149.250 1.00 84.67 A C -ATOM 3805 CD1 LEU B 882 -39.541 12.104 148.403 1.00 80.31 A C -ATOM 3806 CD2 LEU B 882 -38.541 12.185 150.697 1.00 89.83 A C -ATOM 3807 N LEU B 883 -36.133 14.903 147.724 1.00 97.86 A N -ATOM 3808 CA LEU B 883 -36.275 16.352 147.720 1.00100.52 A C -ATOM 3809 C LEU B 883 -35.757 16.999 146.441 1.00105.80 A C -ATOM 3810 O LEU B 883 -35.707 18.232 146.369 1.00104.31 A O -ATOM 3811 CB LEU B 883 -35.554 16.943 148.933 1.00105.62 A C -ATOM 3812 CG LEU B 883 -36.079 16.461 150.287 1.00106.54 A C -ATOM 3813 CD1 LEU B 883 -34.981 16.498 151.337 1.00116.66 A C -ATOM 3814 CD2 LEU B 883 -37.274 17.293 150.727 1.00102.07 A C -ATOM 3815 N ASN B 884 -35.377 16.209 145.434 1.00107.84 A N -ATOM 3816 CA ASN B 884 -34.885 16.745 144.170 1.00108.97 A C -ATOM 3817 C ASN B 884 -35.543 16.061 142.976 1.00104.33 A C -ATOM 3818 O ASN B 884 -34.923 15.912 141.920 1.00102.05 A O -ATOM 3819 CB ASN B 884 -33.363 16.635 144.084 1.00103.67 A C -ATOM 3820 CG ASN B 884 -32.658 17.598 145.019 1.00 99.18 A C -ATOM 3821 ND2 ASN B 884 -31.597 17.127 145.663 1.00106.47 A N -ATOM 3822 OD1 ASN B 884 -33.065 18.751 145.162 1.00 98.17 A O -ATOM 3823 N GLN B 885 -36.800 15.640 143.136 1.00102.50 A N -ATOM 3824 CA GLN B 885 -37.641 15.188 142.024 1.00 96.89 A C -ATOM 3825 C GLN B 885 -37.039 13.989 141.294 1.00 98.67 A C -ATOM 3826 O GLN B 885 -37.157 13.861 140.074 1.00107.05 A O -ATOM 3827 CB GLN B 885 -37.911 16.329 141.041 1.00 89.75 A C -ATOM 3828 CG GLN B 885 -38.319 17.639 141.692 1.00103.21 A C -ATOM 3829 CD GLN B 885 -37.319 18.750 141.440 1.00106.56 A C -ATOM 3830 NE2 GLN B 885 -37.668 19.664 140.547 1.00102.97 A N -ATOM 3831 OE1 GLN B 885 -36.241 18.781 142.033 1.00105.13 A O -ATOM 3832 N GLN B 886 -36.389 13.096 142.043 1.00 88.49 A N -ATOM 3833 CA GLN B 886 -35.789 11.907 141.452 1.00 93.02 A C -ATOM 3834 C GLN B 886 -36.178 10.629 142.184 1.00 97.27 A C -ATOM 3835 O GLN B 886 -35.574 9.579 141.936 1.00 97.60 A O -ATOM 3836 CB GLN B 886 -34.263 12.042 141.403 1.00 96.66 A C -ATOM 3837 CG GLN B 886 -33.788 13.194 140.534 1.00 96.07 A C -ATOM 3838 CD GLN B 886 -32.282 13.282 140.451 1.00101.50 A C -ATOM 3839 NE2 GLN B 886 -31.753 14.492 140.578 1.00109.96 A N -ATOM 3840 OE1 GLN B 886 -31.598 12.273 140.277 1.00104.35 A O -ATOM 3841 N LEU B 887 -37.170 10.688 143.071 1.00 95.68 A N -ATOM 3842 CA LEU B 887 -37.645 9.513 143.783 1.00 97.70 A C -ATOM 3843 C LEU B 887 -38.884 8.982 143.081 1.00 99.59 A C -ATOM 3844 O LEU B 887 -39.961 9.583 143.211 1.00 99.56 A O -ATOM 3845 CB LEU B 887 -37.960 9.863 145.234 1.00100.10 A C -ATOM 3846 CG LEU B 887 -38.451 8.754 146.159 1.00 99.16 A C -ATOM 3847 CD1 LEU B 887 -37.748 8.891 147.481 1.00 94.54 A C -ATOM 3848 CD2 LEU B 887 -39.952 8.844 146.356 1.00105.09 A C -ATOM 3849 N PRO B 888 -38.793 7.879 142.340 1.00102.22 A N -ATOM 3850 CA PRO B 888 -39.928 7.454 141.512 1.00101.12 A C -ATOM 3851 C PRO B 888 -41.110 6.992 142.351 1.00 97.71 A C -ATOM 3852 O PRO B 888 -40.952 6.290 143.353 1.00 94.16 A O -ATOM 3853 CB PRO B 888 -39.352 6.298 140.682 1.00 92.82 A C -ATOM 3854 CG PRO B 888 -37.860 6.425 140.805 1.00 95.86 A C -ATOM 3855 CD PRO B 888 -37.622 7.008 142.159 1.00101.51 A C -ATOM 3856 N ILE B 889 -42.302 7.401 141.929 1.00 88.40 A N -ATOM 3857 CA ILE B 889 -43.539 6.912 142.527 1.00 82.83 A C -ATOM 3858 C ILE B 889 -43.821 5.519 141.983 1.00 88.33 A C -ATOM 3859 O ILE B 889 -43.852 5.310 140.764 1.00 91.58 A O -ATOM 3860 CB ILE B 889 -44.704 7.869 142.231 1.00 71.94 A C -ATOM 3861 CG1 ILE B 889 -44.419 9.259 142.803 1.00 72.89 A C -ATOM 3862 CG2 ILE B 889 -46.006 7.312 142.788 1.00 70.60 A C -ATOM 3863 CD1 ILE B 889 -45.428 10.306 142.384 1.00 64.03 A C -ATOM 3864 N GLU B 890 -44.023 4.563 142.880 1.00 76.46 A N -ATOM 3865 CA GLU B 890 -44.268 3.181 142.494 1.00 82.34 A C -ATOM 3866 C GLU B 890 -45.608 2.716 143.062 1.00 74.31 A C -ATOM 3867 O GLU B 890 -46.383 3.503 143.612 1.00 71.88 A O -ATOM 3868 CB GLU B 890 -43.113 2.286 142.950 1.00 77.75 A C -ATOM 3869 CG GLU B 890 -41.779 2.616 142.295 1.00 87.32 A C -ATOM 3870 CD GLU B 890 -41.806 2.464 140.783 1.00 85.15 A C -ATOM 3871 OE1 GLU B 890 -42.621 1.666 140.272 1.00 87.43 A O -ATOM 3872 OE2 GLU B 890 -41.011 3.147 140.104 1.00 81.26 A O -ATOM 3873 N SER B 891 -45.878 1.422 142.917 1.00 74.16 A N -ATOM 3874 CA SER B 891 -47.131 0.821 143.351 1.00 78.09 A C -ATOM 3875 C SER B 891 -46.842 -0.287 144.352 1.00 83.61 A C -ATOM 3876 O SER B 891 -46.054 -1.196 144.068 1.00 73.60 A O -ATOM 3877 CB SER B 891 -47.919 0.270 142.161 1.00 72.52 A C -ATOM 3878 OG SER B 891 -49.182 -0.222 142.573 1.00 79.68 A O -ATOM 3879 N GLN B 892 -47.482 -0.209 145.518 1.00 80.08 A N -ATOM 3880 CA GLN B 892 -47.331 -1.199 146.574 1.00 75.09 A C -ATOM 3881 C GLN B 892 -48.530 -2.134 146.667 1.00 79.48 A C -ATOM 3882 O GLN B 892 -48.736 -2.764 147.710 1.00 91.86 A O -ATOM 3883 CB GLN B 892 -47.103 -0.503 147.917 1.00 81.99 A C -ATOM 3884 CG GLN B 892 -46.246 0.750 147.837 1.00 79.87 A C -ATOM 3885 CD GLN B 892 -44.769 0.445 147.691 1.00 86.73 A C -ATOM 3886 NE2 GLN B 892 -43.973 1.478 147.443 1.00 84.27 A N -ATOM 3887 OE1 GLN B 892 -44.347 -0.706 147.803 1.00 88.99 A O -ATOM 3888 N MET B 893 -49.325 -2.237 145.599 1.00 81.54 A N -ATOM 3889 CA MET B 893 -50.553 -3.025 145.650 1.00 86.33 A C -ATOM 3890 C MET B 893 -50.283 -4.507 145.878 1.00 83.39 A C -ATOM 3891 O MET B 893 -51.155 -5.210 146.403 1.00 86.36 A O -ATOM 3892 CB MET B 893 -51.356 -2.818 144.362 1.00 75.39 A C -ATOM 3893 CG MET B 893 -52.679 -3.568 144.317 1.00 72.51 A C -ATOM 3894 SD MET B 893 -54.038 -2.553 143.710 1.00122.43 A S -ATOM 3895 CE MET B 893 -54.683 -1.905 145.250 1.00 74.15 A C -ATOM 3896 N VAL B 894 -49.095 -4.996 145.516 1.00 71.68 A N -ATOM 3897 CA VAL B 894 -48.766 -6.396 145.767 1.00 75.67 A C -ATOM 3898 C VAL B 894 -48.747 -6.684 147.262 1.00 89.89 A C -ATOM 3899 O VAL B 894 -48.960 -7.827 147.686 1.00 95.91 A O -ATOM 3900 CB VAL B 894 -47.421 -6.756 145.106 1.00 85.87 A C -ATOM 3901 CG1 VAL B 894 -47.290 -8.264 144.950 1.00 83.90 A C -ATOM 3902 CG2 VAL B 894 -47.288 -6.060 143.760 1.00 78.73 A C -ATOM 3903 N SER B 895 -48.503 -5.660 148.084 1.00 95.71 A N -ATOM 3904 CA SER B 895 -48.497 -5.851 149.531 1.00 87.21 A C -ATOM 3905 C SER B 895 -49.892 -6.182 150.047 1.00 81.51 A C -ATOM 3906 O SER B 895 -50.091 -7.198 150.722 1.00 83.41 A O -ATOM 3907 CB SER B 895 -47.957 -4.599 150.225 1.00 81.78 A C -ATOM 3908 OG SER B 895 -46.886 -4.023 149.499 1.00 86.53 A O -ATOM 3909 N LYS B 896 -50.870 -5.334 149.738 1.00 80.02 A N -ATOM 3910 CA LYS B 896 -52.229 -5.456 150.256 1.00 88.03 A C -ATOM 3911 C LYS B 896 -53.208 -5.928 149.185 1.00 84.65 A C -ATOM 3912 O LYS B 896 -54.355 -5.482 149.135 1.00 84.13 A O -ATOM 3913 CB LYS B 896 -52.698 -4.130 150.847 1.00 86.12 A C -ATOM 3914 CG LYS B 896 -51.865 -3.630 152.015 1.00 83.40 A C -ATOM 3915 CD LYS B 896 -52.546 -2.456 152.701 1.00 87.23 A C -ATOM 3916 CE LYS B 896 -53.941 -2.833 153.176 1.00102.91 A C -ATOM 3917 NZ LYS B 896 -54.643 -1.691 153.826 1.00 96.82 A N -ATOM 3918 N LEU B 897 -52.771 -6.846 148.317 1.00 83.12 A N -ATOM 3919 CA LEU B 897 -53.663 -7.320 147.258 1.00 80.50 A C -ATOM 3920 C LEU B 897 -54.829 -8.139 147.800 1.00 72.70 A C -ATOM 3921 O LEU B 897 -55.978 -7.863 147.411 1.00 75.66 A O -ATOM 3922 CB LEU B 897 -52.865 -8.095 146.205 1.00 83.56 A C -ATOM 3923 CG LEU B 897 -53.641 -8.434 144.929 1.00 61.69 A C -ATOM 3924 CD1 LEU B 897 -53.876 -7.183 144.097 1.00 62.12 A C -ATOM 3925 CD2 LEU B 897 -52.919 -9.496 144.116 1.00 64.03 A C -ATOM 3926 N PRO B 898 -54.633 -9.141 148.669 1.00 68.14 A N -ATOM 3927 CA PRO B 898 -55.796 -9.908 149.149 1.00 73.47 A C -ATOM 3928 C PRO B 898 -56.795 -9.073 149.930 1.00 73.51 A C -ATOM 3929 O PRO B 898 -57.994 -9.380 149.908 1.00 68.69 A O -ATOM 3930 CB PRO B 898 -55.162 -10.996 150.027 1.00 74.01 A C -ATOM 3931 CG PRO B 898 -53.760 -11.101 149.552 1.00 76.76 A C -ATOM 3932 CD PRO B 898 -53.373 -9.707 149.183 1.00 80.01 A C -ATOM 3933 N ASP B 899 -56.342 -8.027 150.623 1.00 77.52 A N -ATOM 3934 CA ASP B 899 -57.270 -7.176 151.359 1.00 83.32 A C -ATOM 3935 C ASP B 899 -58.048 -6.259 150.423 1.00 75.64 A C -ATOM 3936 O ASP B 899 -59.231 -5.986 150.659 1.00 79.20 A O -ATOM 3937 CB ASP B 899 -56.517 -6.358 152.409 1.00 95.76 A C -ATOM 3938 CG ASP B 899 -56.218 -7.155 153.664 1.00 91.24 A C -ATOM 3939 OD1 ASP B 899 -56.757 -8.274 153.802 1.00 86.22 A O -ATOM 3940 OD2 ASP B 899 -55.447 -6.661 154.513 1.00 84.41 A O -ATOM 3941 N MET B 900 -57.405 -5.775 149.359 1.00 68.13 A N -ATOM 3942 CA MET B 900 -58.107 -4.941 148.391 1.00 75.64 A C -ATOM 3943 C MET B 900 -58.985 -5.768 147.461 1.00 71.34 A C -ATOM 3944 O MET B 900 -59.985 -5.258 146.944 1.00 62.14 A O -ATOM 3945 CB MET B 900 -57.108 -4.119 147.575 1.00 75.98 A C -ATOM 3946 CG MET B 900 -56.297 -3.134 148.399 1.00 71.74 A C -ATOM 3947 SD MET B 900 -57.318 -2.084 149.447 1.00 91.60 A S -ATOM 3948 CE MET B 900 -56.059 -1.125 150.283 1.00 87.04 A C -ATOM 3949 N LEU B 901 -58.631 -7.036 147.239 1.00 73.63 A N -ATOM 3950 CA LEU B 901 -59.447 -7.897 146.389 1.00 67.51 A C -ATOM 3951 C LEU B 901 -60.719 -8.329 147.107 1.00 70.43 A C -ATOM 3952 O LEU B 901 -61.821 -8.224 146.556 1.00 68.97 A O -ATOM 3953 CB LEU B 901 -58.641 -9.117 145.947 1.00 60.02 A C -ATOM 3954 CG LEU B 901 -59.346 -10.037 144.951 1.00 58.17 A C -ATOM 3955 CD1 LEU B 901 -59.034 -9.600 143.536 1.00 67.66 A C -ATOM 3956 CD2 LEU B 901 -58.946 -11.486 145.169 1.00 74.87 A C -ATOM 3957 N ASN B 902 -60.582 -8.822 148.343 1.00 74.49 A N -ATOM 3958 CA ASN B 902 -61.751 -9.226 149.118 1.00 76.24 A C -ATOM 3959 C ASN B 902 -62.724 -8.071 149.305 1.00 72.48 A C -ATOM 3960 O ASN B 902 -63.927 -8.294 149.485 1.00 74.97 A O -ATOM 3961 CB ASN B 902 -61.314 -9.782 150.475 1.00 81.49 A C -ATOM 3962 CG ASN B 902 -62.482 -10.010 151.416 1.00 80.14 A C -ATOM 3963 ND2 ASN B 902 -62.614 -9.144 152.415 1.00 79.77 A N -ATOM 3964 OD1 ASN B 902 -63.257 -10.951 151.247 1.00 80.19 A O -ATOM 3965 N ALA B 903 -62.226 -6.834 149.265 1.00 65.63 A N -ATOM 3966 CA ALA B 903 -63.110 -5.676 149.301 1.00 68.18 A C -ATOM 3967 C ALA B 903 -64.071 -5.692 148.119 1.00 77.54 A C -ATOM 3968 O ALA B 903 -65.294 -5.729 148.295 1.00 82.01 A O -ATOM 3969 CB ALA B 903 -62.285 -4.388 149.315 1.00 78.44 A C -ATOM 3970 N GLU B 904 -63.526 -5.693 146.898 1.00 79.91 A N -ATOM 3971 CA GLU B 904 -64.368 -5.635 145.707 1.00 67.10 A C -ATOM 3972 C GLU B 904 -65.258 -6.864 145.577 1.00 70.21 A C -ATOM 3973 O GLU B 904 -66.348 -6.780 144.998 1.00 79.26 A O -ATOM 3974 CB GLU B 904 -63.500 -5.473 144.458 1.00 61.44 A C -ATOM 3975 CG GLU B 904 -62.497 -4.328 144.529 1.00 57.30 A C -ATOM 3976 CD GLU B 904 -63.153 -2.958 144.584 1.00 66.05 A C -ATOM 3977 OE1 GLU B 904 -62.456 -1.981 144.930 1.00 74.24 A O -ATOM 3978 OE2 GLU B 904 -64.358 -2.852 144.272 1.00 62.75 A O -ATOM 3979 N ILE B 905 -64.817 -8.012 146.099 1.00 67.28 A N -ATOM 3980 CA ILE B 905 -65.668 -9.199 146.097 1.00 65.29 A C -ATOM 3981 C ILE B 905 -66.918 -8.954 146.933 1.00 71.28 A C -ATOM 3982 O ILE B 905 -68.028 -9.338 146.546 1.00 79.60 A O -ATOM 3983 CB ILE B 905 -64.884 -10.425 146.604 1.00 67.67 A C -ATOM 3984 CG1 ILE B 905 -63.666 -10.693 145.720 1.00 75.51 A C -ATOM 3985 CG2 ILE B 905 -65.779 -11.652 146.641 1.00 68.16 A C -ATOM 3986 CD1 ILE B 905 -62.859 -11.901 146.146 1.00 81.31 A C -ATOM 3987 N VAL B 906 -66.757 -8.300 148.085 1.00 68.80 A N -ATOM 3988 CA VAL B 906 -67.895 -8.036 148.959 1.00 73.00 A C -ATOM 3989 C VAL B 906 -68.831 -7.011 148.330 1.00 76.75 A C -ATOM 3990 O VAL B 906 -70.059 -7.153 148.392 1.00 80.81 A O -ATOM 3991 CB VAL B 906 -67.403 -7.588 150.347 1.00 76.32 A C -ATOM 3992 CG1 VAL B 906 -68.538 -6.975 151.149 1.00 75.20 A C -ATOM 3993 CG2 VAL B 906 -66.792 -8.764 151.093 1.00 81.30 A C -ATOM 3994 N LEU B 907 -68.273 -5.967 147.708 1.00 74.20 A N -ATOM 3995 CA LEU B 907 -69.108 -4.977 147.036 1.00 75.56 A C -ATOM 3996 C LEU B 907 -69.864 -5.564 145.853 1.00 66.81 A C -ATOM 3997 O LEU B 907 -70.850 -4.968 145.404 1.00 61.03 A O -ATOM 3998 CB LEU B 907 -68.269 -3.790 146.551 1.00 62.27 A C -ATOM 3999 CG LEU B 907 -67.798 -2.730 147.550 1.00 66.31 A C -ATOM 4000 CD1 LEU B 907 -66.320 -2.873 147.854 1.00 80.58 A C -ATOM 4001 CD2 LEU B 907 -68.102 -1.334 147.030 1.00 68.66 A C -ATOM 4002 N GLY B 908 -69.432 -6.713 145.341 1.00 69.26 A N -ATOM 4003 CA GLY B 908 -69.995 -7.263 144.130 1.00 73.66 A C -ATOM 4004 C GLY B 908 -69.403 -6.712 142.852 1.00 69.89 A C -ATOM 4005 O GLY B 908 -69.846 -7.105 141.766 1.00 81.36 A O -ATOM 4006 N ASN B 909 -68.418 -5.814 142.946 1.00 66.98 A N -ATOM 4007 CA ASN B 909 -67.797 -5.259 141.749 1.00 65.98 A C -ATOM 4008 C ASN B 909 -67.055 -6.325 140.956 1.00 74.38 A C -ATOM 4009 O ASN B 909 -66.912 -6.200 139.734 1.00 79.10 A O -ATOM 4010 CB ASN B 909 -66.851 -4.121 142.129 1.00 62.94 A C -ATOM 4011 CG ASN B 909 -67.586 -2.912 142.674 1.00 68.40 A C -ATOM 4012 ND2 ASN B 909 -66.926 -1.760 142.658 1.00 78.20 A N -ATOM 4013 OD1 ASN B 909 -68.737 -3.012 143.102 1.00 70.61 A O -ATOM 4014 N VAL B 910 -66.576 -7.370 141.625 1.00 68.68 A N -ATOM 4015 CA VAL B 910 -65.987 -8.529 140.969 1.00 80.74 A C -ATOM 4016 C VAL B 910 -66.715 -9.773 141.458 1.00 85.49 A C -ATOM 4017 O VAL B 910 -67.124 -9.850 142.622 1.00 89.51 A O -ATOM 4018 CB VAL B 910 -64.467 -8.635 141.229 1.00 78.80 A C -ATOM 4019 CG1 VAL B 910 -63.752 -7.399 140.706 1.00 79.46 A C -ATOM 4020 CG2 VAL B 910 -64.182 -8.820 142.707 1.00 79.22 A C -ATOM 4021 N GLN B 911 -66.898 -10.740 140.558 1.00 90.50 A N -ATOM 4022 CA GLN B 911 -67.595 -11.976 140.877 1.00 82.87 A C -ATOM 4023 C GLN B 911 -66.773 -13.229 140.631 1.00 88.75 A C -ATOM 4024 O GLN B 911 -67.138 -14.291 141.145 1.00 86.56 A O -ATOM 4025 CB GLN B 911 -68.898 -12.085 140.068 1.00 91.35 A C -ATOM 4026 CG GLN B 911 -69.876 -10.946 140.295 1.00 93.06 A C -ATOM 4027 CD GLN B 911 -71.239 -11.226 139.693 1.00105.53 A C -ATOM 4028 NE2 GLN B 911 -71.343 -11.096 138.375 1.00101.70 A N -ATOM 4029 OE1 GLN B 911 -72.188 -11.555 140.405 1.00106.98 A O -ATOM 4030 N ASN B 912 -65.688 -13.141 139.869 1.00 91.91 A N -ATOM 4031 CA ASN B 912 -64.874 -14.302 139.543 1.00 90.88 A C -ATOM 4032 C ASN B 912 -63.452 -13.830 139.258 1.00 91.14 A C -ATOM 4033 O ASN B 912 -63.111 -12.664 139.476 1.00 87.72 A O -ATOM 4034 CB ASN B 912 -65.489 -15.073 138.368 1.00 95.43 A C -ATOM 4035 CG ASN B 912 -65.850 -14.173 137.203 1.00101.87 A C -ATOM 4036 ND2 ASN B 912 -67.062 -14.337 136.684 1.00104.15 A N -ATOM 4037 OD1 ASN B 912 -65.053 -13.338 136.776 1.00105.23 A O -ATOM 4038 N ALA B 913 -62.619 -14.748 138.764 1.00 96.50 A N -ATOM 4039 CA ALA B 913 -61.221 -14.421 138.503 1.00 89.08 A C -ATOM 4040 C ALA B 913 -61.094 -13.390 137.388 1.00 93.53 A C -ATOM 4041 O ALA B 913 -60.343 -12.416 137.513 1.00 88.86 A O -ATOM 4042 CB ALA B 913 -60.441 -15.690 138.159 1.00 81.90 A C -ATOM 4043 N LYS B 914 -61.824 -13.587 136.286 1.00 88.52 A N -ATOM 4044 CA LYS B 914 -61.742 -12.646 135.174 1.00 84.20 A C -ATOM 4045 C LYS B 914 -62.310 -11.283 135.547 1.00 91.30 A C -ATOM 4046 O LYS B 914 -61.859 -10.260 135.018 1.00 90.46 A O -ATOM 4047 CB LYS B 914 -62.466 -13.210 133.950 1.00100.97 A C -ATOM 4048 CG LYS B 914 -62.092 -12.526 132.643 1.00116.15 A C -ATOM 4049 CD LYS B 914 -62.700 -13.238 131.445 1.00120.04 A C -ATOM 4050 CE LYS B 914 -62.193 -12.648 130.138 1.00138.56 A C -ATOM 4051 NZ LYS B 914 -62.761 -13.346 128.951 1.00132.33 A N -ATOM 4052 N ASP B 915 -63.294 -11.247 136.450 1.00 89.97 A N -ATOM 4053 CA ASP B 915 -63.812 -9.970 136.930 1.00 89.41 A C -ATOM 4054 C ASP B 915 -62.727 -9.172 137.643 1.00 88.90 A C -ATOM 4055 O ASP B 915 -62.691 -7.939 137.555 1.00 86.17 A O -ATOM 4056 CB ASP B 915 -65.000 -10.201 137.864 1.00 85.05 A C -ATOM 4057 CG ASP B 915 -66.331 -10.148 137.142 1.00 98.31 A C -ATOM 4058 OD1 ASP B 915 -66.723 -9.050 136.693 1.00105.31 A O -ATOM 4059 OD2 ASP B 915 -66.991 -11.203 137.030 1.00100.31 A O -ATOM 4060 N ALA B 916 -61.831 -9.861 138.349 1.00 86.71 A N -ATOM 4061 CA ALA B 916 -60.797 -9.181 139.118 1.00 75.23 A C -ATOM 4062 C ALA B 916 -59.600 -8.792 138.262 1.00 78.43 A C -ATOM 4063 O ALA B 916 -58.946 -7.782 138.547 1.00 74.24 A O -ATOM 4064 CB ALA B 916 -60.345 -10.065 140.279 1.00 80.34 A C -ATOM 4065 N VAL B 917 -59.293 -9.574 137.224 1.00 78.29 A N -ATOM 4066 CA VAL B 917 -58.177 -9.236 136.344 1.00 74.81 A C -ATOM 4067 C VAL B 917 -58.434 -7.904 135.652 1.00 73.24 A C -ATOM 4068 O VAL B 917 -57.516 -7.098 135.459 1.00 75.02 A O -ATOM 4069 CB VAL B 917 -57.931 -10.369 135.330 1.00 79.10 A C -ATOM 4070 CG1 VAL B 917 -56.825 -9.989 134.358 1.00 73.98 A C -ATOM 4071 CG2 VAL B 917 -57.580 -11.657 136.055 1.00 80.86 A C -ATOM 4072 N ASN B 918 -59.689 -7.646 135.276 1.00 71.61 A N -ATOM 4073 CA ASN B 918 -60.034 -6.341 134.724 1.00 79.66 A C -ATOM 4074 C ASN B 918 -59.936 -5.255 135.786 1.00 72.83 A C -ATOM 4075 O ASN B 918 -59.484 -4.140 135.501 1.00 72.68 A O -ATOM 4076 CB ASN B 918 -61.436 -6.379 134.118 1.00 85.19 A C -ATOM 4077 CG ASN B 918 -61.548 -7.363 132.971 1.00 95.58 A C -ATOM 4078 ND2 ASN B 918 -60.628 -7.268 132.017 1.00 96.30 A N -ATOM 4079 OD1 ASN B 918 -62.448 -8.202 132.944 1.00 97.64 A O -ATOM 4080 N TRP B 919 -60.352 -5.565 137.018 1.00 74.54 A N -ATOM 4081 CA TRP B 919 -60.232 -4.605 138.112 1.00 72.93 A C -ATOM 4082 C TRP B 919 -58.783 -4.205 138.349 1.00 69.90 A C -ATOM 4083 O TRP B 919 -58.507 -3.056 138.716 1.00 62.48 A O -ATOM 4084 CB TRP B 919 -60.843 -5.192 139.387 1.00 63.85 A C -ATOM 4085 CG TRP B 919 -60.389 -4.524 140.652 1.00 63.55 A C -ATOM 4086 CD1 TRP B 919 -60.811 -3.323 141.144 1.00 64.23 A C -ATOM 4087 CD2 TRP B 919 -59.427 -5.025 141.590 1.00 64.53 A C -ATOM 4088 CE2 TRP B 919 -59.315 -4.073 142.623 1.00 56.80 A C -ATOM 4089 CE3 TRP B 919 -58.648 -6.184 141.654 1.00 69.63 A C -ATOM 4090 NE1 TRP B 919 -60.170 -3.044 142.328 1.00 52.58 A N -ATOM 4091 CZ2 TRP B 919 -58.457 -4.245 143.707 1.00 61.96 A C -ATOM 4092 CZ3 TRP B 919 -57.796 -6.353 142.732 1.00 60.82 A C -ATOM 4093 CH2 TRP B 919 -57.708 -5.389 143.743 1.00 57.92 A C -ATOM 4094 N LEU B 920 -57.844 -5.130 138.137 1.00 74.56 A N -ATOM 4095 CA LEU B 920 -56.431 -4.815 138.305 1.00 73.33 A C -ATOM 4096 C LEU B 920 -55.928 -3.840 137.249 1.00 75.96 A C -ATOM 4097 O LEU B 920 -54.930 -3.150 137.486 1.00 75.99 A O -ATOM 4098 CB LEU B 920 -55.605 -6.102 138.273 1.00 71.52 A C -ATOM 4099 CG LEU B 920 -54.374 -6.144 139.180 1.00 79.86 A C -ATOM 4100 CD1 LEU B 920 -54.734 -5.702 140.590 1.00 63.71 A C -ATOM 4101 CD2 LEU B 920 -53.774 -7.541 139.195 1.00 74.13 A C -ATOM 4102 N GLY B 921 -56.591 -3.766 136.094 1.00 79.21 A N -ATOM 4103 CA GLY B 921 -56.234 -2.790 135.082 1.00 84.87 A C -ATOM 4104 C GLY B 921 -56.666 -1.373 135.383 1.00 83.40 A C -ATOM 4105 O GLY B 921 -56.235 -0.445 134.692 1.00 78.27 A O -ATOM 4106 N TYR B 922 -57.511 -1.188 136.396 1.00 80.95 A N -ATOM 4107 CA TYR B 922 -57.952 0.133 136.819 1.00 82.32 A C -ATOM 4108 C TYR B 922 -57.050 0.746 137.881 1.00 81.05 A C -ATOM 4109 O TYR B 922 -57.249 1.910 138.244 1.00 74.70 A O -ATOM 4110 CB TYR B 922 -59.387 0.067 137.358 1.00 72.13 A C -ATOM 4111 CG TYR B 922 -60.455 -0.136 136.303 1.00 84.36 A C -ATOM 4112 CD1 TYR B 922 -60.477 -1.279 135.516 1.00 90.11 A C -ATOM 4113 CD2 TYR B 922 -61.453 0.809 136.110 1.00 81.98 A C -ATOM 4114 CE1 TYR B 922 -61.452 -1.469 134.556 1.00 86.66 A C -ATOM 4115 CE2 TYR B 922 -62.433 0.628 135.153 1.00 86.17 A C -ATOM 4116 CZ TYR B 922 -62.428 -0.513 134.380 1.00 88.91 A C -ATOM 4117 OH TYR B 922 -63.402 -0.699 133.426 1.00 94.90 A O -ATOM 4118 N ALA B 923 -56.073 -0.002 138.382 1.00 74.50 A N -ATOM 4119 CA ALA B 923 -55.232 0.434 139.485 1.00 77.18 A C -ATOM 4120 C ALA B 923 -53.888 0.951 138.979 1.00 82.47 A C -ATOM 4121 O ALA B 923 -53.523 0.793 137.812 1.00 90.05 A O -ATOM 4122 CB ALA B 923 -55.022 -0.709 140.482 1.00 80.29 A C -ATOM 4123 N TYR B 924 -53.146 1.578 139.895 1.00 79.88 A N -ATOM 4124 CA TYR B 924 -51.835 2.124 139.570 1.00 78.66 A C -ATOM 4125 C TYR B 924 -50.797 1.034 139.343 1.00 76.53 A C -ATOM 4126 O TYR B 924 -49.773 1.293 138.701 1.00 74.93 A O -ATOM 4127 CB TYR B 924 -51.383 3.064 140.689 1.00 81.19 A C -ATOM 4128 CG TYR B 924 -50.149 3.881 140.380 1.00 81.12 A C -ATOM 4129 CD1 TYR B 924 -50.143 4.801 139.340 1.00 79.93 A C -ATOM 4130 CD2 TYR B 924 -48.998 3.749 141.145 1.00 80.36 A C -ATOM 4131 CE1 TYR B 924 -49.020 5.556 139.062 1.00 76.01 A C -ATOM 4132 CE2 TYR B 924 -47.871 4.501 140.877 1.00 78.53 A C -ATOM 4133 CZ TYR B 924 -47.887 5.402 139.833 1.00 80.27 A C -ATOM 4134 OH TYR B 924 -46.766 6.151 139.561 1.00 89.31 A O -ATOM 4135 N LEU B 925 -51.040 -0.176 139.853 1.00 73.65 A N -ATOM 4136 CA LEU B 925 -50.103 -1.275 139.648 1.00 74.22 A C -ATOM 4137 C LEU B 925 -50.020 -1.681 138.183 1.00 80.58 A C -ATOM 4138 O LEU B 925 -48.955 -2.100 137.717 1.00 79.01 A O -ATOM 4139 CB LEU B 925 -50.511 -2.472 140.506 1.00 71.77 A C -ATOM 4140 CG LEU B 925 -49.621 -3.714 140.440 1.00 69.77 A C -ATOM 4141 CD1 LEU B 925 -48.340 -3.501 141.228 1.00 81.63 A C -ATOM 4142 CD2 LEU B 925 -50.371 -4.935 140.945 1.00 72.99 A C -ATOM 4143 N TYR B 926 -51.124 -1.557 137.443 1.00 85.80 A N -ATOM 4144 CA TYR B 926 -51.143 -2.003 136.053 1.00 80.69 A C -ATOM 4145 C TYR B 926 -50.222 -1.153 135.186 1.00 75.20 A C -ATOM 4146 O TYR B 926 -49.413 -1.686 134.418 1.00 75.36 A O -ATOM 4147 CB TYR B 926 -52.573 -1.974 135.516 1.00 83.33 A C -ATOM 4148 CG TYR B 926 -52.690 -2.389 134.068 1.00 82.65 A C -ATOM 4149 CD1 TYR B 926 -52.109 -3.566 133.614 1.00 76.80 A C -ATOM 4150 CD2 TYR B 926 -53.388 -1.609 133.155 1.00 75.10 A C -ATOM 4151 CE1 TYR B 926 -52.213 -3.951 132.292 1.00 79.89 A C -ATOM 4152 CE2 TYR B 926 -53.499 -1.986 131.831 1.00 83.65 A C -ATOM 4153 CZ TYR B 926 -52.910 -3.158 131.405 1.00 85.76 A C -ATOM 4154 OH TYR B 926 -53.019 -3.539 130.087 1.00 84.13 A O -ATOM 4155 N ILE B 927 -50.330 0.172 135.296 1.00 72.88 A N -ATOM 4156 CA ILE B 927 -49.506 1.055 134.476 1.00 76.28 A C -ATOM 4157 C ILE B 927 -48.034 0.908 134.838 1.00 85.70 A C -ATOM 4158 O ILE B 927 -47.166 0.853 133.958 1.00 76.21 A O -ATOM 4159 CB ILE B 927 -49.981 2.511 134.619 1.00 67.56 A C -ATOM 4160 CG1 ILE B 927 -51.475 2.612 134.316 1.00 77.95 A C -ATOM 4161 CG2 ILE B 927 -49.184 3.425 133.701 1.00 75.44 A C -ATOM 4162 CD1 ILE B 927 -52.088 3.924 134.730 1.00 87.17 A C -ATOM 4163 N ARG B 928 -47.726 0.840 136.136 1.00 87.40 A N -ATOM 4164 CA ARG B 928 -46.338 0.699 136.560 1.00 79.73 A C -ATOM 4165 C ARG B 928 -45.745 -0.632 136.118 1.00 79.16 A C -ATOM 4166 O ARG B 928 -44.535 -0.721 135.881 1.00 90.63 A O -ATOM 4167 CB ARG B 928 -46.231 0.851 138.076 1.00 80.76 A C -ATOM 4168 CG ARG B 928 -46.580 2.235 138.589 1.00 84.68 A C -ATOM 4169 CD ARG B 928 -45.682 3.309 137.990 1.00 89.76 A C -ATOM 4170 NE ARG B 928 -44.264 2.970 138.087 1.00 91.75 A N -ATOM 4171 CZ ARG B 928 -43.469 2.770 137.040 1.00 89.84 A C -ATOM 4172 NH1 ARG B 928 -43.948 2.883 135.809 1.00 74.72 A N -ATOM 4173 NH2 ARG B 928 -42.191 2.465 137.224 1.00 86.45 A N -ATOM 4174 N MET B 929 -46.572 -1.673 136.007 1.00 76.79 A N -ATOM 4175 CA MET B 929 -46.100 -2.947 135.478 1.00 76.72 A C -ATOM 4176 C MET B 929 -45.859 -2.911 133.976 1.00 86.24 A C -ATOM 4177 O MET B 929 -45.205 -3.820 133.454 1.00 92.78 A O -ATOM 4178 CB MET B 929 -47.097 -4.059 135.807 1.00 76.39 A C -ATOM 4179 CG MET B 929 -46.997 -4.595 137.221 1.00 80.70 A C -ATOM 4180 SD MET B 929 -48.096 -5.998 137.488 1.00 84.15 A S -ATOM 4181 CE MET B 929 -49.676 -5.281 137.048 1.00 80.66 A C -ATOM 4182 N LEU B 930 -46.365 -1.897 133.275 1.00 82.86 A N -ATOM 4183 CA LEU B 930 -46.166 -1.743 131.838 1.00 87.98 A C -ATOM 4184 C LEU B 930 -44.990 -0.842 131.489 1.00 88.83 A C -ATOM 4185 O LEU B 930 -44.201 -1.181 130.603 1.00100.72 A O -ATOM 4186 CB LEU B 930 -47.433 -1.185 131.182 1.00 87.67 A C -ATOM 4187 CG LEU B 930 -48.716 -2.011 131.287 1.00 77.89 A C -ATOM 4188 CD1 LEU B 930 -49.864 -1.318 130.563 1.00 65.08 A C -ATOM 4189 CD2 LEU B 930 -48.510 -3.423 130.759 1.00 73.78 A C -ATOM 4190 N ARG B 931 -44.854 0.300 132.168 1.00 84.79 A N -ATOM 4191 CA ARG B 931 -43.806 1.252 131.818 1.00 87.23 A C -ATOM 4192 C ARG B 931 -42.431 0.733 132.222 1.00 91.27 A C -ATOM 4193 O ARG B 931 -41.476 0.800 131.439 1.00101.72 A O -ATOM 4194 CB ARG B 931 -44.089 2.604 132.472 1.00 94.48 A C -ATOM 4195 CG ARG B 931 -45.507 3.105 132.256 1.00 83.81 A C -ATOM 4196 CD ARG B 931 -45.842 3.199 130.778 1.00 83.47 A C -ATOM 4197 NE ARG B 931 -47.200 3.686 130.558 1.00 87.15 A N -ATOM 4198 CZ ARG B 931 -47.529 4.971 130.474 1.00 93.40 A C -ATOM 4199 NH1 ARG B 931 -46.595 5.904 130.594 1.00102.63 A N -ATOM 4200 NH2 ARG B 931 -48.791 5.323 130.272 1.00 90.51 A N -ATOM 4201 N SER B 932 -42.310 0.213 133.444 1.00 86.27 A N -ATOM 4202 CA SER B 932 -41.070 -0.376 133.946 1.00 91.96 A C -ATOM 4203 C SER B 932 -41.334 -1.829 134.330 1.00 94.10 A C -ATOM 4204 O SER B 932 -41.346 -2.177 135.519 1.00 85.43 A O -ATOM 4205 CB SER B 932 -40.523 0.411 135.136 1.00 87.86 A C -ATOM 4206 OG SER B 932 -40.229 1.749 134.773 1.00 97.25 A O -ATOM 4207 N PRO B 933 -41.540 -2.706 133.343 1.00100.50 A N -ATOM 4208 CA PRO B 933 -41.893 -4.096 133.673 1.00 98.57 A C -ATOM 4209 C PRO B 933 -40.756 -4.869 134.313 1.00100.80 A C -ATOM 4210 O PRO B 933 -41.016 -5.776 135.113 1.00 97.55 A O -ATOM 4211 CB PRO B 933 -42.282 -4.687 132.312 1.00 98.74 A C -ATOM 4212 CG PRO B 933 -41.478 -3.901 131.334 1.00 95.50 A C -ATOM 4213 CD PRO B 933 -41.393 -2.503 131.890 1.00 94.91 A C -ATOM 4214 N THR B 934 -39.504 -4.541 133.988 1.00112.67 A N -ATOM 4215 CA THR B 934 -38.375 -5.237 134.592 1.00111.63 A C -ATOM 4216 C THR B 934 -38.240 -4.936 136.079 1.00106.99 A C -ATOM 4217 O THR B 934 -37.612 -5.715 136.802 1.00105.11 A O -ATOM 4218 CB THR B 934 -37.079 -4.874 133.863 1.00106.01 A C -ATOM 4219 CG2 THR B 934 -36.842 -3.371 133.906 1.00108.03 A C -ATOM 4220 OG1 THR B 934 -35.976 -5.550 134.479 1.00117.74 A O -ATOM 4221 N LEU B 935 -38.820 -3.830 136.549 1.00105.54 A N -ATOM 4222 CA LEU B 935 -38.785 -3.512 137.971 1.00105.74 A C -ATOM 4223 C LEU B 935 -39.792 -4.338 138.763 1.00 97.58 A C -ATOM 4224 O LEU B 935 -39.546 -4.652 139.933 1.00 95.79 A O -ATOM 4225 CB LEU B 935 -39.046 -2.018 138.178 1.00101.21 A C -ATOM 4226 CG LEU B 935 -39.159 -1.504 139.615 1.00 81.13 A C -ATOM 4227 CD1 LEU B 935 -37.873 -1.763 140.383 1.00 92.83 A C -ATOM 4228 CD2 LEU B 935 -39.511 -0.025 139.629 1.00 78.49 A C -ATOM 4229 N TYR B 936 -40.914 -4.706 138.148 1.00 91.73 A N -ATOM 4230 CA TYR B 936 -41.983 -5.443 138.819 1.00 81.64 A C -ATOM 4231 C TYR B 936 -41.907 -6.941 138.551 1.00 81.14 A C -ATOM 4232 O TYR B 936 -42.935 -7.606 138.395 1.00 89.34 A O -ATOM 4233 CB TYR B 936 -43.343 -4.889 138.405 1.00 78.49 A C -ATOM 4234 CG TYR B 936 -43.650 -3.539 139.012 1.00 80.58 A C -ATOM 4235 CD1 TYR B 936 -43.156 -2.372 138.445 1.00 80.91 A C -ATOM 4236 CD2 TYR B 936 -44.428 -3.434 140.158 1.00 73.95 A C -ATOM 4237 CE1 TYR B 936 -43.431 -1.137 139.000 1.00 79.33 A C -ATOM 4238 CE2 TYR B 936 -44.708 -2.204 140.719 1.00 73.82 A C -ATOM 4239 CZ TYR B 936 -44.208 -1.059 140.137 1.00 73.99 A C -ATOM 4240 OH TYR B 936 -44.485 0.168 140.693 1.00 75.31 A O -ATOM 4241 N GLY B 937 -40.699 -7.496 138.490 1.00 81.92 A N -ATOM 4242 CA GLY B 937 -40.515 -8.925 138.358 1.00 94.44 A C -ATOM 4243 C GLY B 937 -40.876 -9.520 137.016 1.00 97.48 A C -ATOM 4244 O GLY B 937 -40.843 -10.749 136.879 1.00 95.75 A O -ATOM 4245 N ILE B 938 -41.221 -8.705 136.025 1.00107.11 A N -ATOM 4246 CA ILE B 938 -41.525 -9.190 134.684 1.00103.66 A C -ATOM 4247 C ILE B 938 -40.274 -9.053 133.830 1.00110.86 A C -ATOM 4248 O ILE B 938 -39.409 -8.208 134.087 1.00120.34 A O -ATOM 4249 CB ILE B 938 -42.712 -8.428 134.058 1.00 94.98 A C -ATOM 4250 CG1 ILE B 938 -43.721 -8.031 135.137 1.00102.54 A C -ATOM 4251 CG2 ILE B 938 -43.388 -9.274 132.990 1.00101.53 A C -ATOM 4252 CD1 ILE B 938 -44.885 -7.220 134.615 1.00 96.87 A C -ATOM 4253 N SER B 939 -40.170 -9.895 132.810 1.00115.71 A N -ATOM 4254 CA SER B 939 -39.063 -9.850 131.868 1.00131.23 A C -ATOM 4255 C SER B 939 -39.547 -9.281 130.537 1.00124.20 A C -ATOM 4256 O SER B 939 -40.714 -8.912 130.376 1.00118.23 A O -ATOM 4257 CB SER B 939 -38.447 -11.240 131.692 1.00135.56 A C -ATOM 4258 OG SER B 939 -39.339 -12.118 131.031 1.00132.30 A O -ATOM 4259 N HIS B 940 -38.630 -9.209 129.573 1.00133.62 A N -ATOM 4260 CA HIS B 940 -38.944 -8.635 128.272 1.00135.79 A C -ATOM 4261 C HIS B 940 -39.406 -9.670 127.254 1.00130.06 A C -ATOM 4262 O HIS B 940 -39.967 -9.289 126.220 1.00124.36 A O -ATOM 4263 CB HIS B 940 -37.729 -7.884 127.716 1.00139.90 A C -ATOM 4264 CG HIS B 940 -37.382 -6.644 128.481 1.00137.95 A C -ATOM 4265 CD2 HIS B 940 -37.623 -6.290 129.766 1.00135.74 A C -ATOM 4266 ND1 HIS B 940 -36.699 -5.588 127.915 1.00139.24 A N -ATOM 4267 CE1 HIS B 940 -36.534 -4.638 128.818 1.00136.50 A C -ATOM 4268 NE2 HIS B 940 -37.085 -5.039 129.950 1.00135.26 A N -ATOM 4269 N ASP B 941 -39.189 -10.959 127.516 1.00135.68 A N -ATOM 4270 CA ASP B 941 -39.607 -11.999 126.583 1.00134.19 A C -ATOM 4271 C ASP B 941 -41.042 -12.453 126.823 1.00128.42 A C -ATOM 4272 O ASP B 941 -41.766 -12.740 125.864 1.00121.28 A O -ATOM 4273 CB ASP B 941 -38.657 -13.198 126.662 1.00143.14 A C -ATOM 4274 CG ASP B 941 -38.278 -13.550 128.086 1.00145.62 A C -ATOM 4275 OD1 ASP B 941 -38.014 -12.621 128.876 1.00144.73 A O -ATOM 4276 OD2 ASP B 941 -38.243 -14.754 128.413 1.00142.51 A O -ATOM 4277 N ASP B 942 -41.473 -12.532 128.082 1.00129.63 A N -ATOM 4278 CA ASP B 942 -42.867 -12.837 128.377 1.00124.09 A C -ATOM 4279 C ASP B 942 -43.773 -11.621 128.244 1.00118.52 A C -ATOM 4280 O ASP B 942 -44.991 -11.753 128.407 1.00109.75 A O -ATOM 4281 CB ASP B 942 -42.998 -13.431 129.784 1.00120.64 A C -ATOM 4282 CG ASP B 942 -42.327 -12.580 130.842 1.00135.27 A C -ATOM 4283 OD1 ASP B 942 -41.587 -11.644 130.472 1.00134.59 A O -ATOM 4284 OD2 ASP B 942 -42.538 -12.846 132.044 1.00128.78 A O -ATOM 4285 N LEU B 943 -43.210 -10.447 127.951 1.00122.79 A N -ATOM 4286 CA LEU B 943 -44.014 -9.248 127.746 1.00113.78 A C -ATOM 4287 C LEU B 943 -44.527 -9.142 126.315 1.00119.26 A C -ATOM 4288 O LEU B 943 -45.635 -8.638 126.096 1.00113.62 A O -ATOM 4289 CB LEU B 943 -43.199 -8.004 128.106 1.00118.29 A C -ATOM 4290 CG LEU B 943 -43.851 -6.636 127.894 1.00117.60 A C -ATOM 4291 CD1 LEU B 943 -45.050 -6.460 128.809 1.00 98.10 A C -ATOM 4292 CD2 LEU B 943 -42.840 -5.521 128.112 1.00118.50 A C -ATOM 4293 N LYS B 944 -43.747 -9.609 125.335 1.00122.56 A N -ATOM 4294 CA LYS B 944 -44.187 -9.534 123.945 1.00116.80 A C -ATOM 4295 C LYS B 944 -45.368 -10.458 123.677 1.00117.79 A C -ATOM 4296 O LYS B 944 -46.244 -10.122 122.871 1.00116.99 A O -ATOM 4297 CB LYS B 944 -43.026 -9.860 123.002 1.00118.80 A C -ATOM 4298 CG LYS B 944 -42.492 -11.281 123.115 1.00127.74 A C -ATOM 4299 CD LYS B 944 -41.509 -11.596 121.998 1.00123.73 A C -ATOM 4300 CE LYS B 944 -42.199 -11.601 120.643 1.00123.97 A C -ATOM 4301 NZ LYS B 944 -43.239 -12.662 120.550 1.00116.54 A N -ATOM 4302 N GLY B 945 -45.414 -11.615 124.334 1.00114.54 A N -ATOM 4303 CA GLY B 945 -46.539 -12.514 124.211 1.00110.13 A C -ATOM 4304 C GLY B 945 -47.752 -12.127 125.019 1.00109.94 A C -ATOM 4305 O GLY B 945 -48.796 -12.776 124.911 1.00115.71 A O -ATOM 4306 N ASP B 946 -47.643 -11.078 125.829 1.00106.88 A N -ATOM 4307 CA ASP B 946 -48.744 -10.611 126.660 1.00103.54 A C -ATOM 4308 C ASP B 946 -48.533 -9.145 127.021 1.00102.03 A C -ATOM 4309 O ASP B 946 -48.231 -8.829 128.178 1.00 98.24 A O -ATOM 4310 CB ASP B 946 -48.858 -11.467 127.923 1.00 94.44 A C -ATOM 4311 CG ASP B 946 -50.120 -11.182 128.708 1.00 95.44 A C -ATOM 4312 OD1 ASP B 946 -51.013 -10.488 128.177 1.00103.72 A O -ATOM 4313 OD2 ASP B 946 -50.219 -11.651 129.861 1.00 96.45 A O -ATOM 4314 N PRO B 947 -48.678 -8.222 126.064 1.00104.76 A N -ATOM 4315 CA PRO B 947 -48.476 -6.801 126.385 1.00 99.40 A C -ATOM 4316 C PRO B 947 -49.529 -6.235 127.319 1.00 90.44 A C -ATOM 4317 O PRO B 947 -49.253 -5.243 128.005 1.00 85.27 A O -ATOM 4318 CB PRO B 947 -48.525 -6.121 125.010 1.00 94.23 A C -ATOM 4319 CG PRO B 947 -49.365 -7.031 124.180 1.00 98.62 A C -ATOM 4320 CD PRO B 947 -49.046 -8.423 124.652 1.00104.15 A C -ATOM 4321 N LEU B 948 -50.720 -6.825 127.368 1.00 87.97 A N -ATOM 4322 CA LEU B 948 -51.759 -6.401 128.295 1.00 95.82 A C -ATOM 4323 C LEU B 948 -51.627 -7.052 129.665 1.00 96.49 A C -ATOM 4324 O LEU B 948 -52.422 -6.743 130.559 1.00 89.92 A O -ATOM 4325 CB LEU B 948 -53.141 -6.709 127.715 1.00 85.61 A C -ATOM 4326 CG LEU B 948 -53.446 -6.080 126.357 1.00 76.63 A C -ATOM 4327 CD1 LEU B 948 -54.846 -6.452 125.915 1.00 82.26 A C -ATOM 4328 CD2 LEU B 948 -53.278 -4.571 126.414 1.00 67.83 A C -ATOM 4329 N LEU B 949 -50.649 -7.943 129.842 1.00 98.42 A N -ATOM 4330 CA LEU B 949 -50.414 -8.630 131.113 1.00 87.81 A C -ATOM 4331 C LEU B 949 -51.641 -9.428 131.549 1.00 86.38 A C -ATOM 4332 O LEU B 949 -51.967 -9.503 132.735 1.00 83.13 A O -ATOM 4333 CB LEU B 949 -49.982 -7.648 132.205 1.00 84.79 A C -ATOM 4334 CG LEU B 949 -48.477 -7.452 132.411 1.00 84.61 A C -ATOM 4335 CD1 LEU B 949 -47.735 -7.359 131.090 1.00 89.15 A C -ATOM 4336 CD2 LEU B 949 -48.225 -6.212 133.242 1.00 84.63 A C -ATOM 4337 N ASP B 950 -52.327 -10.033 130.576 1.00 91.36 A N -ATOM 4338 CA ASP B 950 -53.473 -10.880 130.885 1.00 95.01 A C -ATOM 4339 C ASP B 950 -53.076 -12.116 131.682 1.00 93.82 A C -ATOM 4340 O ASP B 950 -53.932 -12.716 132.342 1.00 96.12 A O -ATOM 4341 CB ASP B 950 -54.181 -11.298 129.595 1.00 97.34 A C -ATOM 4342 CG ASP B 950 -55.255 -10.314 129.174 1.00106.30 A C -ATOM 4343 OD1 ASP B 950 -55.984 -9.813 130.057 1.00106.34 A O -ATOM 4344 OD2 ASP B 950 -55.372 -10.041 127.961 1.00106.13 A O -ATOM 4345 N GLN B 951 -51.804 -12.509 131.634 1.00 86.81 A N -ATOM 4346 CA GLN B 951 -51.316 -13.653 132.394 1.00 83.14 A C -ATOM 4347 C GLN B 951 -50.809 -13.254 133.775 1.00 89.25 A C -ATOM 4348 O GLN B 951 -51.070 -13.957 134.757 1.00 92.95 A O -ATOM 4349 CB GLN B 951 -50.205 -14.365 131.614 1.00 89.21 A C -ATOM 4350 CG GLN B 951 -49.317 -15.280 132.449 1.00 88.92 A C -ATOM 4351 CD GLN B 951 -49.960 -16.621 132.758 1.00 88.52 A C -ATOM 4352 NE2 GLN B 951 -49.143 -17.585 133.166 1.00 95.57 A N -ATOM 4353 OE1 GLN B 951 -51.173 -16.790 132.631 1.00 89.39 A O -ATOM 4354 N ARG B 952 -50.095 -12.130 133.871 1.00 92.57 A N -ATOM 4355 CA ARG B 952 -49.546 -11.709 135.157 1.00 90.67 A C -ATOM 4356 C ARG B 952 -50.650 -11.273 136.113 1.00 90.05 A C -ATOM 4357 O ARG B 952 -50.658 -11.666 137.286 1.00 85.75 A O -ATOM 4358 CB ARG B 952 -48.532 -10.583 134.954 1.00 83.16 A C -ATOM 4359 CG ARG B 952 -47.984 -10.014 136.252 1.00 90.52 A C -ATOM 4360 CD ARG B 952 -47.312 -11.096 137.083 1.00 95.50 A C -ATOM 4361 NE ARG B 952 -45.993 -11.450 136.571 1.00 86.48 A N -ATOM 4362 CZ ARG B 952 -44.872 -10.822 136.908 1.00 86.46 A C -ATOM 4363 NH1 ARG B 952 -43.712 -11.209 136.394 1.00 95.60 A N -ATOM 4364 NH2 ARG B 952 -44.909 -9.807 137.760 1.00 90.76 A N -ATOM 4365 N ARG B 953 -51.591 -10.455 135.632 1.00 80.21 A N -ATOM 4366 CA ARG B 953 -52.708 -10.049 136.479 1.00 76.26 A C -ATOM 4367 C ARG B 953 -53.563 -11.243 136.878 1.00 84.20 A C -ATOM 4368 O ARG B 953 -54.141 -11.256 137.970 1.00 86.26 A O -ATOM 4369 CB ARG B 953 -53.560 -8.996 135.769 1.00 72.50 A C -ATOM 4370 CG ARG B 953 -52.783 -7.779 135.296 1.00 73.58 A C -ATOM 4371 CD ARG B 953 -53.695 -6.577 135.100 1.00 84.56 A C -ATOM 4372 NE ARG B 953 -54.924 -6.921 134.389 1.00 95.82 A N -ATOM 4373 CZ ARG B 953 -55.055 -6.903 133.066 1.00 85.70 A C -ATOM 4374 NH1 ARG B 953 -54.029 -6.561 132.300 1.00 86.02 A N -ATOM 4375 NH2 ARG B 953 -56.212 -7.228 132.507 1.00 87.78 A N -ATOM 4376 N LEU B 954 -53.654 -12.255 136.011 1.00 85.46 A N -ATOM 4377 CA LEU B 954 -54.362 -13.476 136.377 1.00 82.84 A C -ATOM 4378 C LEU B 954 -53.610 -14.236 137.462 1.00 84.80 A C -ATOM 4379 O LEU B 954 -54.217 -14.716 138.427 1.00 88.07 A O -ATOM 4380 CB LEU B 954 -54.563 -14.355 135.141 1.00 85.19 A C -ATOM 4381 CG LEU B 954 -55.797 -15.261 135.071 1.00 79.27 A C -ATOM 4382 CD1 LEU B 954 -55.819 -16.016 133.750 1.00 92.79 A C -ATOM 4383 CD2 LEU B 954 -55.868 -16.230 136.240 1.00 86.65 A C -ATOM 4384 N ASP B 955 -52.287 -14.353 137.322 1.00 81.42 A N -ATOM 4385 CA ASP B 955 -51.492 -15.035 138.338 1.00 89.87 A C -ATOM 4386 C ASP B 955 -51.512 -14.286 139.665 1.00 91.16 A C -ATOM 4387 O ASP B 955 -51.430 -14.911 140.728 1.00 90.55 A O -ATOM 4388 CB ASP B 955 -50.056 -15.214 137.848 1.00 90.89 A C -ATOM 4389 CG ASP B 955 -49.926 -16.317 136.815 1.00 90.74 A C -ATOM 4390 OD1 ASP B 955 -50.708 -17.288 136.880 1.00 87.78 A O -ATOM 4391 OD2 ASP B 955 -49.041 -16.213 135.940 1.00 98.51 A O -ATOM 4392 N LEU B 956 -51.618 -12.956 139.626 1.00 86.98 A N -ATOM 4393 CA LEU B 956 -51.743 -12.188 140.860 1.00 87.65 A C -ATOM 4394 C LEU B 956 -53.103 -12.413 141.509 1.00 82.67 A C -ATOM 4395 O LEU B 956 -53.196 -12.623 142.724 1.00 77.48 A O -ATOM 4396 CB LEU B 956 -51.520 -10.701 140.579 1.00 84.15 A C -ATOM 4397 CG LEU B 956 -50.170 -10.120 141.001 1.00 86.51 A C -ATOM 4398 CD1 LEU B 956 -49.040 -10.763 140.219 1.00 89.10 A C -ATOM 4399 CD2 LEU B 956 -50.161 -8.611 140.821 1.00 86.46 A C -ATOM 4400 N VAL B 957 -54.172 -12.370 140.711 1.00 86.22 A N -ATOM 4401 CA VAL B 957 -55.513 -12.587 141.245 1.00 86.00 A C -ATOM 4402 C VAL B 957 -55.666 -14.018 141.746 1.00 90.15 A C -ATOM 4403 O VAL B 957 -56.340 -14.269 142.753 1.00 91.17 A O -ATOM 4404 CB VAL B 957 -56.568 -12.236 140.179 1.00 81.71 A C -ATOM 4405 CG1 VAL B 957 -57.938 -12.760 140.577 1.00 90.18 A C -ATOM 4406 CG2 VAL B 957 -56.617 -10.731 139.962 1.00 81.35 A C -ATOM 4407 N HIS B 958 -55.031 -14.976 141.067 1.00 89.95 A N -ATOM 4408 CA HIS B 958 -55.151 -16.375 141.466 1.00 94.80 A C -ATOM 4409 C HIS B 958 -54.537 -16.615 142.840 1.00 98.82 A C -ATOM 4410 O HIS B 958 -55.136 -17.284 143.690 1.00 97.74 A O -ATOM 4411 CB HIS B 958 -54.496 -17.278 140.420 1.00 96.26 A C -ATOM 4412 CG HIS B 958 -54.521 -18.731 140.778 1.00 98.33 A C -ATOM 4413 CD2 HIS B 958 -53.523 -19.589 141.095 1.00100.89 A C -ATOM 4414 ND1 HIS B 958 -55.688 -19.461 140.845 1.00 97.05 A N -ATOM 4415 CE1 HIS B 958 -55.408 -20.706 141.184 1.00102.52 A C -ATOM 4416 NE2 HIS B 958 -54.101 -20.811 141.341 1.00100.62 A N -ATOM 4417 N THR B 959 -53.339 -16.075 143.077 1.00 95.96 A N -ATOM 4418 CA THR B 959 -52.676 -16.289 144.360 1.00 96.92 A C -ATOM 4419 C THR B 959 -53.424 -15.596 145.494 1.00101.05 A C -ATOM 4420 O THR B 959 -53.574 -16.163 146.583 1.00103.70 A O -ATOM 4421 CB THR B 959 -51.229 -15.801 144.296 1.00 91.72 A C -ATOM 4422 CG2 THR B 959 -50.510 -16.103 145.600 1.00110.64 A C -ATOM 4423 OG1 THR B 959 -50.548 -16.459 143.221 1.00103.90 A O -ATOM 4424 N ALA B 960 -53.901 -14.372 145.257 1.00 96.72 A N -ATOM 4425 CA ALA B 960 -54.647 -13.660 146.289 1.00 83.55 A C -ATOM 4426 C ALA B 960 -55.957 -14.369 146.609 1.00 91.30 A C -ATOM 4427 O ALA B 960 -56.401 -14.379 147.763 1.00 99.58 A O -ATOM 4428 CB ALA B 960 -54.907 -12.219 145.851 1.00 76.82 A C -ATOM 4429 N ALA B 961 -56.590 -14.972 145.599 1.00 90.74 A N -ATOM 4430 CA ALA B 961 -57.831 -15.700 145.836 1.00 93.67 A C -ATOM 4431 C ALA B 961 -57.593 -16.967 146.648 1.00 93.22 A C -ATOM 4432 O ALA B 961 -58.476 -17.390 147.404 1.00 95.36 A O -ATOM 4433 CB ALA B 961 -58.506 -16.040 144.508 1.00 97.24 A C -ATOM 4434 N LEU B 962 -56.417 -17.584 146.507 1.00 89.75 A N -ATOM 4435 CA LEU B 962 -56.108 -18.770 147.296 1.00 86.40 A C -ATOM 4436 C LEU B 962 -55.952 -18.435 148.773 1.00 89.32 A C -ATOM 4437 O LEU B 962 -56.312 -19.247 149.633 1.00 94.78 A O -ATOM 4438 CB LEU B 962 -54.840 -19.439 146.766 1.00 92.32 A C -ATOM 4439 CG LEU B 962 -54.936 -20.062 145.372 1.00 94.87 A C -ATOM 4440 CD1 LEU B 962 -53.551 -20.290 144.786 1.00 93.58 A C -ATOM 4441 CD2 LEU B 962 -55.722 -21.363 145.418 1.00 97.56 A C -ATOM 4442 N MET B 963 -55.422 -17.250 149.086 1.00 90.99 A N -ATOM 4443 CA MET B 963 -55.282 -16.848 150.481 1.00 98.98 A C -ATOM 4444 C MET B 963 -56.640 -16.582 151.118 1.00 86.32 A C -ATOM 4445 O MET B 963 -56.876 -16.963 152.270 1.00 89.14 A O -ATOM 4446 CB MET B 963 -54.388 -15.612 150.582 1.00 98.73 A C -ATOM 4447 CG MET B 963 -53.016 -15.787 149.950 1.00102.62 A C -ATOM 4448 SD MET B 963 -52.075 -14.251 149.887 1.00114.97 A S -ATOM 4449 CE MET B 963 -50.579 -14.801 149.071 1.00 95.79 A C -ATOM 4450 N LEU B 964 -57.545 -15.931 150.383 1.00 86.40 A N -ATOM 4451 CA LEU B 964 -58.885 -15.689 150.907 1.00 89.83 A C -ATOM 4452 C LEU B 964 -59.651 -16.991 151.104 1.00 94.94 A C -ATOM 4453 O LEU B 964 -60.525 -17.068 151.976 1.00 97.45 A O -ATOM 4454 CB LEU B 964 -59.654 -14.754 149.973 1.00 92.97 A C -ATOM 4455 CG LEU B 964 -58.943 -13.458 149.580 1.00 86.65 A C -ATOM 4456 CD1 LEU B 964 -59.829 -12.609 148.682 1.00 84.00 A C -ATOM 4457 CD2 LEU B 964 -58.516 -12.677 150.813 1.00 83.11 A C -ATOM 4458 N ASP B 965 -59.342 -18.017 150.310 1.00 93.58 A N -ATOM 4459 CA ASP B 965 -59.955 -19.325 150.513 1.00 97.58 A C -ATOM 4460 C ASP B 965 -59.346 -20.037 151.714 1.00 99.18 A C -ATOM 4461 O ASP B 965 -60.062 -20.698 152.476 1.00 98.50 A O -ATOM 4462 CB ASP B 965 -59.806 -20.174 149.248 1.00 90.03 A C -ATOM 4463 CG ASP B 965 -60.773 -21.347 149.208 1.00 96.37 A C -ATOM 4464 OD1 ASP B 965 -60.954 -22.026 150.239 1.00107.75 A O -ATOM 4465 OD2 ASP B 965 -61.360 -21.589 148.134 1.00 96.37 A O -ATOM 4466 N LYS B 966 -58.031 -19.907 151.901 1.00 91.76 A N -ATOM 4467 CA LYS B 966 -57.373 -20.545 153.037 1.00103.81 A C -ATOM 4468 C LYS B 966 -57.910 -20.001 154.356 1.00 96.55 A C -ATOM 4469 O LYS B 966 -58.203 -20.764 155.284 1.00 96.26 A O -ATOM 4470 CB LYS B 966 -55.860 -20.346 152.944 1.00 98.49 A C -ATOM 4471 CG LYS B 966 -55.051 -21.332 153.770 1.00 92.38 A C -ATOM 4472 CD LYS B 966 -53.559 -21.082 153.621 1.00 99.95 A C -ATOM 4473 CE LYS B 966 -53.104 -19.918 154.488 1.00106.53 A C -ATOM 4474 NZ LYS B 966 -53.172 -20.247 155.939 1.00100.89 A N -ATOM 4475 N ASN B 967 -58.052 -18.681 154.454 1.00 84.26 A N -ATOM 4476 CA ASN B 967 -58.589 -18.042 155.646 1.00 91.66 A C -ATOM 4477 C ASN B 967 -60.112 -17.988 155.650 1.00 98.01 A C -ATOM 4478 O ASN B 967 -60.691 -17.250 156.454 1.00 98.19 A O -ATOM 4479 CB ASN B 967 -58.015 -16.631 155.791 1.00 88.25 A C -ATOM 4480 CG ASN B 967 -56.502 -16.625 155.888 1.00 89.04 A C -ATOM 4481 ND2 ASN B 967 -55.944 -17.673 156.484 1.00 89.43 A N -ATOM 4482 OD1 ASN B 967 -55.842 -15.694 155.429 1.00 92.21 A O -ATOM 4483 N ASN B 968 -60.766 -18.744 154.767 1.00 96.63 A N -ATOM 4484 CA ASN B 968 -62.223 -18.836 154.684 1.00 94.58 A C -ATOM 4485 C ASN B 968 -62.890 -17.481 154.466 1.00 91.13 A C -ATOM 4486 O ASN B 968 -64.069 -17.308 154.794 1.00 91.53 A O -ATOM 4487 CB ASN B 968 -62.809 -19.519 155.926 1.00 96.77 A C -ATOM 4488 CG ASN B 968 -62.422 -20.981 156.023 1.00107.04 A C -ATOM 4489 ND2 ASN B 968 -63.272 -21.778 156.662 1.00107.76 A N -ATOM 4490 OD1 ASN B 968 -61.373 -21.392 155.527 1.00110.16 A O -ATOM 4491 N LEU B 969 -62.159 -16.509 153.916 1.00 86.54 A N -ATOM 4492 CA LEU B 969 -62.778 -15.232 153.579 1.00 84.78 A C -ATOM 4493 C LEU B 969 -63.745 -15.381 152.414 1.00 92.15 A C -ATOM 4494 O LEU B 969 -64.855 -14.836 152.446 1.00 94.73 A O -ATOM 4495 CB LEU B 969 -61.708 -14.192 153.245 1.00 93.03 A C -ATOM 4496 CG LEU B 969 -61.138 -13.345 154.383 1.00 89.96 A C -ATOM 4497 CD1 LEU B 969 -60.549 -12.058 153.832 1.00 88.98 A C -ATOM 4498 CD2 LEU B 969 -62.203 -13.042 155.413 1.00 94.70 A C -ATOM 4499 N VAL B 970 -63.343 -16.117 151.378 1.00 91.32 A N -ATOM 4500 CA VAL B 970 -64.125 -16.259 150.155 1.00 84.64 A C -ATOM 4501 C VAL B 970 -63.942 -17.677 149.633 1.00 91.52 A C -ATOM 4502 O VAL B 970 -62.807 -18.123 149.427 1.00 98.88 A O -ATOM 4503 CB VAL B 970 -63.709 -15.236 149.082 1.00 87.93 A C -ATOM 4504 CG1 VAL B 970 -64.140 -15.700 147.699 1.00 93.91 A C -ATOM 4505 CG2 VAL B 970 -64.294 -13.865 149.393 1.00 86.34 A C -ATOM 4506 N LYS B 971 -65.049 -18.387 149.427 1.00 88.03 A N -ATOM 4507 CA LYS B 971 -64.996 -19.693 148.782 1.00 87.97 A C -ATOM 4508 C LYS B 971 -64.741 -19.508 147.291 1.00 88.33 A C -ATOM 4509 O LYS B 971 -65.497 -18.811 146.607 1.00 94.63 A O -ATOM 4510 CB LYS B 971 -66.297 -20.457 149.017 1.00 95.01 A C -ATOM 4511 CG LYS B 971 -66.532 -20.856 150.466 1.00 99.43 A C -ATOM 4512 CD LYS B 971 -67.742 -21.769 150.597 1.00 94.49 A C -ATOM 4513 CE LYS B 971 -67.561 -23.046 149.792 1.00108.27 A C -ATOM 4514 NZ LYS B 971 -68.737 -23.953 149.913 1.00118.91 A N -ATOM 4515 N TYR B 972 -63.676 -20.128 146.787 1.00 88.24 A N -ATOM 4516 CA TYR B 972 -63.242 -19.906 145.411 1.00 90.54 A C -ATOM 4517 C TYR B 972 -62.688 -21.206 144.850 1.00 93.06 A C -ATOM 4518 O TYR B 972 -61.770 -21.792 145.431 1.00 96.88 A O -ATOM 4519 CB TYR B 972 -62.194 -18.791 145.355 1.00 91.12 A C -ATOM 4520 CG TYR B 972 -61.158 -18.939 144.264 1.00 84.62 A C -ATOM 4521 CD1 TYR B 972 -61.446 -18.585 142.953 1.00 88.51 A C -ATOM 4522 CD2 TYR B 972 -59.886 -19.417 144.549 1.00 85.19 A C -ATOM 4523 CE1 TYR B 972 -60.499 -18.710 141.955 1.00 90.31 A C -ATOM 4524 CE2 TYR B 972 -58.934 -19.548 143.558 1.00 89.18 A C -ATOM 4525 CZ TYR B 972 -59.245 -19.194 142.263 1.00 80.92 A C -ATOM 4526 OH TYR B 972 -58.299 -19.322 141.273 1.00 82.89 A O -ATOM 4527 N ASP B 973 -63.242 -21.652 143.728 1.00 95.87 A N -ATOM 4528 CA ASP B 973 -62.832 -22.896 143.095 1.00111.29 A C -ATOM 4529 C ASP B 973 -61.816 -22.628 141.989 1.00111.26 A C -ATOM 4530 O ASP B 973 -61.757 -21.540 141.413 1.00108.28 A O -ATOM 4531 CB ASP B 973 -64.042 -23.640 142.523 1.00107.96 A C -ATOM 4532 CG ASP B 973 -64.651 -22.932 141.330 1.00108.19 A C -ATOM 4533 OD1 ASP B 973 -65.017 -21.745 141.464 1.00107.75 A O -ATOM 4534 OD2 ASP B 973 -64.760 -23.562 140.257 1.00111.28 A O -ATOM 4535 N LYS B 974 -61.013 -23.652 141.695 1.00112.13 A N -ATOM 4536 CA LYS B 974 -59.976 -23.525 140.677 1.00111.15 A C -ATOM 4537 C LYS B 974 -60.557 -23.556 139.268 1.00117.11 A C -ATOM 4538 O LYS B 974 -60.131 -22.782 138.404 1.00121.05 A O -ATOM 4539 CB LYS B 974 -58.938 -24.636 140.849 1.00113.60 A C -ATOM 4540 CG LYS B 974 -57.965 -24.779 139.686 1.00113.26 A C -ATOM 4541 CD LYS B 974 -56.984 -23.619 139.634 1.00119.76 A C -ATOM 4542 CE LYS B 974 -55.971 -23.796 138.513 1.00121.61 A C -ATOM 4543 NZ LYS B 974 -56.610 -23.754 137.168 1.00120.95 A N -ATOM 4544 N LYS B 975 -61.531 -24.433 139.022 1.00115.31 A N -ATOM 4545 CA LYS B 975 -62.069 -24.629 137.680 1.00107.83 A C -ATOM 4546 C LYS B 975 -62.747 -23.371 137.152 1.00107.05 A C -ATOM 4547 O LYS B 975 -62.186 -22.668 136.305 1.00101.94 A O -ATOM 4548 CB LYS B 975 -63.052 -25.802 137.668 1.00109.25 A C -ATOM 4549 CG LYS B 975 -63.503 -26.214 136.277 1.00120.15 A C -ATOM 4550 CD LYS B 975 -62.322 -26.658 135.427 1.00118.18 A C -ATOM 4551 CE LYS B 975 -62.768 -27.095 134.042 1.00111.21 A C -ATOM 4552 NZ LYS B 975 -61.619 -27.536 133.203 1.00115.91 A N -ATOM 4553 N THR B 976 -63.954 -23.079 137.643 1.00105.97 A N -ATOM 4554 CA THR B 976 -64.691 -21.919 137.155 1.00 96.72 A C -ATOM 4555 C THR B 976 -64.052 -20.603 137.576 1.00 99.10 A C -ATOM 4556 O THR B 976 -64.270 -19.584 136.913 1.00 94.46 A O -ATOM 4557 CB THR B 976 -66.140 -21.962 137.646 1.00 94.05 A C -ATOM 4558 CG2 THR B 976 -66.698 -23.373 137.535 1.00106.29 A C -ATOM 4559 OG1 THR B 976 -66.197 -21.539 139.014 1.00 99.07 A O -ATOM 4560 N GLY B 977 -63.269 -20.601 138.653 1.00103.56 A N -ATOM 4561 CA GLY B 977 -62.676 -19.369 139.131 1.00 95.94 A C -ATOM 4562 C GLY B 977 -63.665 -18.368 139.679 1.00 94.82 A C -ATOM 4563 O GLY B 977 -63.360 -17.174 139.726 1.00 92.61 A O -ATOM 4564 N ASN B 978 -64.843 -18.820 140.095 1.00100.02 A N -ATOM 4565 CA ASN B 978 -65.883 -17.936 140.597 1.00 95.39 A C -ATOM 4566 C ASN B 978 -65.678 -17.656 142.081 1.00 95.21 A C -ATOM 4567 O ASN B 978 -65.151 -18.487 142.825 1.00 95.33 A O -ATOM 4568 CB ASN B 978 -67.266 -18.547 140.365 1.00 94.64 A C -ATOM 4569 CG ASN B 978 -68.372 -17.509 140.377 1.00102.29 A C -ATOM 4570 ND2 ASN B 978 -68.717 -17.000 139.199 1.00104.70 A N -ATOM 4571 OD1 ASN B 978 -68.910 -17.169 141.431 1.00 95.97 A O -ATOM 4572 N PHE B 979 -66.104 -16.469 142.504 1.00 97.21 A N -ATOM 4573 CA PHE B 979 -65.984 -16.038 143.889 1.00 91.48 A C -ATOM 4574 C PHE B 979 -67.328 -16.155 144.595 1.00 91.38 A C -ATOM 4575 O PHE B 979 -68.380 -15.899 144.001 1.00101.40 A O -ATOM 4576 CB PHE B 979 -65.485 -14.594 143.973 1.00 93.17 A C -ATOM 4577 CG PHE B 979 -64.055 -14.418 143.548 1.00 87.87 A C -ATOM 4578 CD1 PHE B 979 -63.120 -15.413 143.778 1.00 85.81 A C -ATOM 4579 CD2 PHE B 979 -63.646 -13.252 142.921 1.00 86.57 A C -ATOM 4580 CE1 PHE B 979 -61.805 -15.248 143.389 1.00 83.62 A C -ATOM 4581 CE2 PHE B 979 -62.332 -13.083 142.531 1.00 87.53 A C -ATOM 4582 CZ PHE B 979 -61.410 -14.083 142.764 1.00 85.77 A C -ATOM 4583 N GLN B 980 -67.286 -16.542 145.868 1.00 82.62 A N -ATOM 4584 CA GLN B 980 -68.471 -16.601 146.716 1.00 84.42 A C -ATOM 4585 C GLN B 980 -68.138 -15.951 148.050 1.00 81.88 A C -ATOM 4586 O GLN B 980 -67.189 -16.363 148.723 1.00 78.51 A O -ATOM 4587 CB GLN B 980 -68.946 -18.042 146.920 1.00 94.67 A C -ATOM 4588 CG GLN B 980 -69.529 -18.685 145.672 1.00107.05 A C -ATOM 4589 CD GLN B 980 -70.213 -20.007 145.963 1.00118.50 A C -ATOM 4590 NE2 GLN B 980 -70.344 -20.843 144.939 1.00126.16 A N -ATOM 4591 OE1 GLN B 980 -70.620 -20.273 147.094 1.00110.44 A O -ATOM 4592 N VAL B 981 -68.917 -14.942 148.426 1.00 84.41 A N -ATOM 4593 CA VAL B 981 -68.660 -14.193 149.651 1.00 74.85 A C -ATOM 4594 C VAL B 981 -69.156 -14.996 150.845 1.00 77.21 A C -ATOM 4595 O VAL B 981 -70.296 -15.477 150.858 1.00 79.28 A O -ATOM 4596 CB VAL B 981 -69.335 -12.813 149.596 1.00 71.92 A C -ATOM 4597 CG1 VAL B 981 -68.922 -11.973 150.796 1.00 84.59 A C -ATOM 4598 CG2 VAL B 981 -68.996 -12.105 148.295 1.00 67.91 A C -ATOM 4599 N THR B 982 -68.301 -15.143 151.850 1.00 80.16 A N -ATOM 4600 CA THR B 982 -68.679 -15.741 153.120 1.00 81.53 A C -ATOM 4601 C THR B 982 -69.007 -14.644 154.128 1.00 86.38 A C -ATOM 4602 O THR B 982 -68.731 -13.462 153.911 1.00 81.58 A O -ATOM 4603 CB THR B 982 -67.561 -16.642 153.655 1.00 80.97 A C -ATOM 4604 CG2 THR B 982 -67.047 -17.563 152.559 1.00 83.69 A C -ATOM 4605 OG1 THR B 982 -66.481 -15.834 154.138 1.00 86.50 A O -ATOM 4606 N GLU B 983 -69.614 -15.052 155.245 1.00 89.72 A N -ATOM 4607 CA GLU B 983 -69.918 -14.092 156.299 1.00 87.71 A C -ATOM 4608 C GLU B 983 -68.647 -13.513 156.904 1.00 86.88 A C -ATOM 4609 O GLU B 983 -68.630 -12.350 157.322 1.00 90.07 A O -ATOM 4610 CB GLU B 983 -70.776 -14.750 157.381 1.00 98.47 A C -ATOM 4611 CG GLU B 983 -71.189 -13.816 158.510 1.00 98.96 A C -ATOM 4612 CD GLU B 983 -71.832 -12.536 158.007 1.00106.39 A C -ATOM 4613 OE1 GLU B 983 -71.489 -11.453 158.525 1.00 96.07 A O -ATOM 4614 OE2 GLU B 983 -72.683 -12.613 157.096 1.00122.25 A O -ATOM 4615 N LEU B 984 -67.572 -14.304 156.948 1.00 86.78 A N -ATOM 4616 CA LEU B 984 -66.296 -13.796 157.441 1.00 88.51 A C -ATOM 4617 C LEU B 984 -65.723 -12.742 156.502 1.00 86.57 A C -ATOM 4618 O LEU B 984 -65.175 -11.731 156.956 1.00 88.42 A O -ATOM 4619 CB LEU B 984 -65.309 -14.949 157.622 1.00 78.07 A C -ATOM 4620 CG LEU B 984 -65.197 -15.589 159.007 1.00 77.91 A C -ATOM 4621 CD1 LEU B 984 -66.560 -15.791 159.650 1.00 82.54 A C -ATOM 4622 CD2 LEU B 984 -64.456 -16.911 158.901 1.00 88.31 A C -ATOM 4623 N GLY B 985 -65.839 -12.961 155.190 1.00 87.16 A N -ATOM 4624 CA GLY B 985 -65.358 -11.977 154.237 1.00 88.95 A C -ATOM 4625 C GLY B 985 -66.146 -10.684 154.267 1.00 85.16 A C -ATOM 4626 O GLY B 985 -65.591 -9.610 154.020 1.00 90.27 A O -ATOM 4627 N ARG B 986 -67.443 -10.766 154.570 1.00 81.10 A N -ATOM 4628 CA ARG B 986 -68.263 -9.563 154.649 1.00 83.42 A C -ATOM 4629 C ARG B 986 -67.824 -8.674 155.805 1.00 84.44 A C -ATOM 4630 O ARG B 986 -67.774 -7.446 155.669 1.00 84.84 A O -ATOM 4631 CB ARG B 986 -69.734 -9.947 154.799 1.00 89.91 A C -ATOM 4632 CG ARG B 986 -70.710 -9.005 154.115 1.00 92.80 A C -ATOM 4633 CD ARG B 986 -71.540 -9.760 153.091 1.00 93.34 A C -ATOM 4634 NE ARG B 986 -72.145 -10.955 153.673 1.00105.84 A N -ATOM 4635 CZ ARG B 986 -72.436 -12.056 152.988 1.00103.62 A C -ATOM 4636 NH1 ARG B 986 -72.983 -13.096 153.603 1.00108.82 A N -ATOM 4637 NH2 ARG B 986 -72.179 -12.119 151.689 1.00 85.10 A N -ATOM 4638 N ILE B 987 -67.494 -9.277 156.947 1.00 85.25 A N -ATOM 4639 CA ILE B 987 -67.120 -8.501 158.125 1.00 84.88 A C -ATOM 4640 C ILE B 987 -65.669 -8.044 158.035 1.00 87.51 A C -ATOM 4641 O ILE B 987 -65.327 -6.941 158.477 1.00 87.41 A O -ATOM 4642 CB ILE B 987 -67.388 -9.323 159.398 1.00 70.84 A C -ATOM 4643 CG1 ILE B 987 -68.863 -9.726 159.453 1.00 82.53 A C -ATOM 4644 CG2 ILE B 987 -67.002 -8.539 160.639 1.00 67.04 A C -ATOM 4645 CD1 ILE B 987 -69.281 -10.369 160.751 1.00 79.91 A C -ATOM 4646 N ALA B 988 -64.795 -8.879 157.463 1.00 81.77 A N -ATOM 4647 CA ALA B 988 -63.415 -8.462 157.237 1.00 74.88 A C -ATOM 4648 C ALA B 988 -63.356 -7.216 156.368 1.00 80.56 A C -ATOM 4649 O ALA B 988 -62.498 -6.348 156.566 1.00 78.10 A O -ATOM 4650 CB ALA B 988 -62.620 -9.595 156.590 1.00 77.93 A C -ATOM 4651 N SER B 989 -64.265 -7.110 155.399 1.00 86.74 A N -ATOM 4652 CA SER B 989 -64.304 -5.927 154.549 1.00 86.55 A C -ATOM 4653 C SER B 989 -64.902 -4.738 155.289 1.00 88.53 A C -ATOM 4654 O SER B 989 -64.275 -3.679 155.383 1.00 90.30 A O -ATOM 4655 CB SER B 989 -65.095 -6.223 153.277 1.00 86.01 A C -ATOM 4656 OG SER B 989 -65.047 -5.123 152.389 1.00 92.13 A O -ATOM 4657 N HIS B 990 -66.106 -4.904 155.844 1.00 84.86 A N -ATOM 4658 CA HIS B 990 -66.824 -3.771 156.420 1.00 87.45 A C -ATOM 4659 C HIS B 990 -66.076 -3.137 157.587 1.00 91.66 A C -ATOM 4660 O HIS B 990 -66.279 -1.952 157.878 1.00100.74 A O -ATOM 4661 CB HIS B 990 -68.221 -4.205 156.866 1.00 94.06 A C -ATOM 4662 CG HIS B 990 -69.088 -4.693 155.748 1.00 92.84 A C -ATOM 4663 CD2 HIS B 990 -70.207 -5.455 155.755 1.00 93.41 A C -ATOM 4664 ND1 HIS B 990 -68.834 -4.399 154.426 1.00 86.76 A N -ATOM 4665 CE1 HIS B 990 -69.759 -4.957 153.667 1.00 80.32 A C -ATOM 4666 NE2 HIS B 990 -70.604 -5.605 154.448 1.00 90.41 A N -ATOM 4667 N TYR B 991 -65.213 -3.892 158.266 1.00 90.89 A N -ATOM 4668 CA TYR B 991 -64.498 -3.383 159.430 1.00 87.49 A C -ATOM 4669 C TYR B 991 -62.990 -3.296 159.216 1.00 91.10 A C -ATOM 4670 O TYR B 991 -62.255 -3.036 160.175 1.00 80.12 A O -ATOM 4671 CB TYR B 991 -64.818 -4.237 160.658 1.00 81.96 A C -ATOM 4672 CG TYR B 991 -66.248 -4.081 161.128 1.00 84.14 A C -ATOM 4673 CD1 TYR B 991 -66.630 -2.989 161.896 1.00 84.04 A C -ATOM 4674 CD2 TYR B 991 -67.217 -5.019 160.796 1.00 77.19 A C -ATOM 4675 CE1 TYR B 991 -67.935 -2.837 162.324 1.00 85.78 A C -ATOM 4676 CE2 TYR B 991 -68.526 -4.876 161.221 1.00 74.77 A C -ATOM 4677 CZ TYR B 991 -68.879 -3.783 161.985 1.00 79.14 A C -ATOM 4678 OH TYR B 991 -70.179 -3.634 162.411 1.00 80.30 A O -ATOM 4679 N TYR B 992 -62.516 -3.510 157.986 1.00 88.26 A N -ATOM 4680 CA TYR B 992 -61.131 -3.228 157.600 1.00 80.94 A C -ATOM 4681 C TYR B 992 -60.132 -4.017 158.446 1.00 75.56 A C -ATOM 4682 O TYR B 992 -59.196 -3.460 159.023 1.00 74.28 A O -ATOM 4683 CB TYR B 992 -60.845 -1.726 157.680 1.00 78.02 A C -ATOM 4684 CG TYR B 992 -59.826 -1.214 156.684 1.00 88.84 A C -ATOM 4685 CD1 TYR B 992 -58.844 -2.049 156.166 1.00 99.16 A C -ATOM 4686 CD2 TYR B 992 -59.844 0.111 156.267 1.00 93.38 A C -ATOM 4687 CE1 TYR B 992 -57.911 -1.578 155.258 1.00101.35 A C -ATOM 4688 CE2 TYR B 992 -58.918 0.590 155.361 1.00 95.71 A C -ATOM 4689 CZ TYR B 992 -57.954 -0.259 154.860 1.00101.04 A C -ATOM 4690 OH TYR B 992 -57.029 0.215 153.958 1.00 92.21 A O -ATOM 4691 N ILE B 993 -60.336 -5.329 158.518 1.00 71.34 A N -ATOM 4692 CA ILE B 993 -59.407 -6.213 159.208 1.00 74.12 A C -ATOM 4693 C ILE B 993 -58.833 -7.192 158.193 1.00 75.45 A C -ATOM 4694 O ILE B 993 -59.489 -7.557 157.211 1.00 82.18 A O -ATOM 4695 CB ILE B 993 -60.072 -6.945 160.397 1.00 71.79 A C -ATOM 4696 CG1 ILE B 993 -60.849 -8.177 159.935 1.00 72.78 A C -ATOM 4697 CG2 ILE B 993 -60.997 -6.000 161.152 1.00 60.28 A C -ATOM 4698 CD1 ILE B 993 -61.537 -8.904 161.070 1.00 70.08 A C -ATOM 4699 N THR B 994 -57.588 -7.599 158.423 1.00 76.77 A N -ATOM 4700 CA THR B 994 -56.858 -8.378 157.435 1.00 83.57 A C -ATOM 4701 C THR B 994 -57.337 -9.828 157.414 1.00 86.81 A C -ATOM 4702 O THR B 994 -57.988 -10.314 158.343 1.00 77.62 A O -ATOM 4703 CB THR B 994 -55.353 -8.326 157.707 1.00 78.31 A C -ATOM 4704 CG2 THR B 994 -55.023 -9.007 159.022 1.00 79.73 A C -ATOM 4705 OG1 THR B 994 -54.652 -8.987 156.646 1.00 89.30 A O -ATOM 4706 N ASN B 995 -56.999 -10.519 156.321 1.00 92.51 A N -ATOM 4707 CA ASN B 995 -57.439 -11.899 156.139 1.00 89.62 A C -ATOM 4708 C ASN B 995 -56.811 -12.837 157.161 1.00 92.21 A C -ATOM 4709 O ASN B 995 -57.443 -13.820 157.564 1.00 95.99 A O -ATOM 4710 CB ASN B 995 -57.116 -12.368 154.720 1.00 81.16 A C -ATOM 4711 CG ASN B 995 -55.675 -12.102 154.331 1.00 89.80 A C -ATOM 4712 ND2 ASN B 995 -54.811 -13.088 154.547 1.00 89.18 A N -ATOM 4713 OD1 ASN B 995 -55.342 -11.024 153.838 1.00 87.61 A O -ATOM 4714 N ASP B 996 -55.577 -12.559 157.585 1.00 90.85 A N -ATOM 4715 CA ASP B 996 -54.944 -13.392 158.601 1.00 93.03 A C -ATOM 4716 C ASP B 996 -55.669 -13.276 159.936 1.00 88.94 A C -ATOM 4717 O ASP B 996 -55.766 -14.254 160.686 1.00 87.45 A O -ATOM 4718 CB ASP B 996 -53.474 -13.004 158.757 1.00 97.92 A C -ATOM 4719 CG ASP B 996 -52.684 -13.179 157.477 1.00101.92 A C -ATOM 4720 OD1 ASP B 996 -52.662 -14.305 156.938 1.00111.79 A O -ATOM 4721 OD2 ASP B 996 -52.083 -12.188 157.011 1.00 99.69 A O -ATOM 4722 N THR B 997 -56.187 -12.085 160.245 1.00 87.41 A N -ATOM 4723 CA THR B 997 -56.879 -11.877 161.513 1.00 82.71 A C -ATOM 4724 C THR B 997 -58.203 -12.632 161.554 1.00 77.52 A C -ATOM 4725 O THR B 997 -58.570 -13.196 162.592 1.00 81.20 A O -ATOM 4726 CB THR B 997 -57.095 -10.379 161.742 1.00 75.82 A C -ATOM 4727 CG2 THR B 997 -58.049 -10.136 162.891 1.00 67.59 A C -ATOM 4728 OG1 THR B 997 -55.838 -9.754 162.035 1.00 72.00 A O -ATOM 4729 N VAL B 998 -58.928 -12.663 160.433 1.00 78.17 A N -ATOM 4730 CA VAL B 998 -60.202 -13.377 160.389 1.00 82.42 A C -ATOM 4731 C VAL B 998 -59.996 -14.862 160.654 1.00 82.74 A C -ATOM 4732 O VAL B 998 -60.774 -15.492 161.383 1.00 78.16 A O -ATOM 4733 CB VAL B 998 -60.905 -13.135 159.041 1.00 81.57 A C -ATOM 4734 CG1 VAL B 998 -61.800 -14.310 158.690 1.00 80.31 A C -ATOM 4735 CG2 VAL B 998 -61.718 -11.866 159.104 1.00 75.27 A C -ATOM 4736 N GLN B 999 -58.947 -15.445 160.070 1.00 82.13 A N -ATOM 4737 CA GLN B 999 -58.682 -16.862 160.289 1.00 85.53 A C -ATOM 4738 C GLN B 999 -58.417 -17.148 161.761 1.00 91.71 A C -ATOM 4739 O GLN B 999 -58.928 -18.131 162.309 1.00 96.91 A O -ATOM 4740 CB GLN B 999 -57.503 -17.320 159.431 1.00 87.95 A C -ATOM 4741 CG GLN B 999 -57.095 -18.765 159.668 1.00 94.44 A C -ATOM 4742 CD GLN B 999 -58.267 -19.727 159.575 1.00108.35 A C -ATOM 4743 NE2 GLN B 999 -58.317 -20.687 160.491 1.00116.53 A N -ATOM 4744 OE1 GLN B 999 -59.119 -19.605 158.694 1.00103.92 A O -ATOM 4745 N THR B1000 -57.630 -16.294 162.419 1.00 89.31 A N -ATOM 4746 CA THR B1000 -57.385 -16.466 163.848 1.00 85.59 A C -ATOM 4747 C THR B1000 -58.675 -16.320 164.646 1.00 78.29 A C -ATOM 4748 O THR B1000 -58.941 -17.112 165.559 1.00 88.76 A O -ATOM 4749 CB THR B1000 -56.337 -15.461 164.328 1.00 78.85 A C -ATOM 4750 CG2 THR B1000 -56.228 -15.481 165.846 1.00 74.31 A C -ATOM 4751 OG1 THR B1000 -55.062 -15.790 163.762 1.00 78.70 A O -ATOM 4752 N TYR B1001 -59.493 -15.319 164.312 1.00 68.17 A N -ATOM 4753 CA TYR B1001 -60.777 -15.154 164.987 1.00 76.69 A C -ATOM 4754 C TYR B1001 -61.656 -16.385 164.793 1.00 87.57 A C -ATOM 4755 O TYR B1001 -62.224 -16.915 165.755 1.00 83.40 A O -ATOM 4756 CB TYR B1001 -61.489 -13.901 164.473 1.00 77.97 A C -ATOM 4757 CG TYR B1001 -60.885 -12.592 164.938 1.00 66.00 A C -ATOM 4758 CD1 TYR B1001 -59.799 -12.569 165.801 1.00 72.04 A C -ATOM 4759 CD2 TYR B1001 -61.412 -11.378 164.517 1.00 68.24 A C -ATOM 4760 CE1 TYR B1001 -59.249 -11.373 166.227 1.00 67.08 A C -ATOM 4761 CE2 TYR B1001 -60.869 -10.178 164.937 1.00 61.40 A C -ATOM 4762 CZ TYR B1001 -59.790 -10.182 165.794 1.00 65.54 A C -ATOM 4763 OH TYR B1001 -59.247 -8.989 166.213 1.00 66.13 A O -ATOM 4764 N ASN B1002 -61.771 -16.861 163.551 1.00 86.92 A N -ATOM 4765 CA ASN B1002 -62.574 -18.050 163.289 1.00 87.81 A C -ATOM 4766 C ASN B1002 -61.963 -19.293 163.924 1.00 90.82 A C -ATOM 4767 O ASN B1002 -62.689 -20.233 164.268 1.00 96.07 A O -ATOM 4768 CB ASN B1002 -62.737 -18.250 161.783 1.00 86.35 A C -ATOM 4769 CG ASN B1002 -63.741 -19.334 161.442 1.00 88.93 A C -ATOM 4770 ND2 ASN B1002 -63.587 -19.935 160.268 1.00 92.33 A N -ATOM 4771 OD1 ASN B1002 -64.645 -19.628 162.225 1.00 87.46 A O -ATOM 4772 N GLN B1003 -60.640 -19.316 164.091 1.00 87.90 A N -ATOM 4773 CA GLN B1003 -59.967 -20.473 164.665 1.00 88.84 A C -ATOM 4774 C GLN B1003 -60.116 -20.550 166.178 1.00 83.00 A C -ATOM 4775 O GLN B1003 -59.928 -21.630 166.749 1.00 88.17 A O -ATOM 4776 CB GLN B1003 -58.481 -20.445 164.300 1.00 90.24 A C -ATOM 4777 CG GLN B1003 -57.798 -21.800 164.293 1.00101.24 A C -ATOM 4778 CD GLN B1003 -56.466 -21.767 163.567 1.00114.10 A C -ATOM 4779 NE2 GLN B1003 -55.427 -21.316 164.260 1.00120.37 A N -ATOM 4780 OE1 GLN B1003 -56.374 -22.140 162.397 1.00114.69 A O -ATOM 4781 N LEU B1004 -60.453 -19.443 166.837 1.00 82.07 A N -ATOM 4782 CA LEU B1004 -60.471 -19.385 168.292 1.00 85.99 A C -ATOM 4783 C LEU B1004 -61.829 -19.060 168.893 1.00 88.51 A C -ATOM 4784 O LEU B1004 -62.112 -19.513 170.004 1.00 95.69 A O -ATOM 4785 CB LEU B1004 -59.458 -18.345 168.796 1.00 71.46 A C -ATOM 4786 CG LEU B1004 -58.005 -18.522 168.353 1.00 69.35 A C -ATOM 4787 CD1 LEU B1004 -57.137 -17.428 168.950 1.00 76.44 A C -ATOM 4788 CD2 LEU B1004 -57.486 -19.897 168.740 1.00 71.18 A C -ATOM 4789 N LEU B1005 -62.669 -18.289 168.205 1.00 84.89 A N -ATOM 4790 CA LEU B1005 -63.929 -17.848 168.791 1.00 78.58 A C -ATOM 4791 C LEU B1005 -64.854 -19.033 169.041 1.00 85.65 A C -ATOM 4792 O LEU B1005 -65.126 -19.829 168.137 1.00 89.67 A O -ATOM 4793 CB LEU B1005 -64.608 -16.823 167.886 1.00 79.14 A C -ATOM 4794 CG LEU B1005 -63.991 -15.422 167.916 1.00 73.97 A C -ATOM 4795 CD1 LEU B1005 -64.618 -14.527 166.859 1.00 78.37 A C -ATOM 4796 CD2 LEU B1005 -64.128 -14.808 169.299 1.00 77.89 A C -ATOM 4797 N LYS B1006 -65.332 -19.145 170.276 1.00 90.46 A N -ATOM 4798 CA LYS B1006 -66.209 -20.211 170.727 1.00 87.02 A C -ATOM 4799 C LYS B1006 -67.433 -19.615 171.402 1.00 91.55 A C -ATOM 4800 O LYS B1006 -67.381 -18.488 171.904 1.00 92.24 A O -ATOM 4801 CB LYS B1006 -65.488 -21.139 171.717 1.00 95.55 A C -ATOM 4802 CG LYS B1006 -64.203 -21.752 171.190 1.00108.02 A C -ATOM 4803 CD LYS B1006 -63.269 -22.122 172.334 1.00101.19 A C -ATOM 4804 CE LYS B1006 -63.966 -23.004 173.358 1.00103.52 A C -ATOM 4805 NZ LYS B1006 -63.094 -23.285 174.532 1.00 99.47 A N -ATOM 4806 N PRO B1007 -68.554 -20.342 171.421 1.00 95.19 A N -ATOM 4807 CA PRO B1007 -69.709 -19.858 172.196 1.00 85.38 A C -ATOM 4808 C PRO B1007 -69.408 -19.724 173.677 1.00 90.55 A C -ATOM 4809 O PRO B1007 -69.857 -18.764 174.316 1.00 95.89 A O -ATOM 4810 CB PRO B1007 -70.783 -20.921 171.924 1.00 85.71 A C -ATOM 4811 CG PRO B1007 -70.369 -21.566 170.643 1.00 91.56 A C -ATOM 4812 CD PRO B1007 -68.871 -21.557 170.651 1.00 95.11 A C -ATOM 4813 N THR B1008 -68.649 -20.664 174.241 1.00 92.69 A N -ATOM 4814 CA THR B1008 -68.276 -20.644 175.648 1.00 95.70 A C -ATOM 4815 C THR B1008 -66.904 -20.019 175.879 1.00 94.24 A C -ATOM 4816 O THR B1008 -66.258 -20.314 176.890 1.00 92.71 A O -ATOM 4817 CB THR B1008 -68.307 -22.062 176.222 1.00 96.73 A C -ATOM 4818 CG2 THR B1008 -69.570 -22.785 175.782 1.00 94.35 A C -ATOM 4819 OG1 THR B1008 -67.162 -22.790 175.759 1.00102.26 A O -ATOM 4820 N LEU B1009 -66.448 -19.168 174.963 1.00101.85 A N -ATOM 4821 CA LEU B1009 -65.140 -18.542 175.102 1.00 93.32 A C -ATOM 4822 C LEU B1009 -65.130 -17.598 176.299 1.00 86.23 A C -ATOM 4823 O LEU B1009 -66.005 -16.737 176.432 1.00 83.75 A O -ATOM 4824 CB LEU B1009 -64.775 -17.790 173.823 1.00 86.51 A C -ATOM 4825 CG LEU B1009 -63.476 -16.985 173.837 1.00 86.38 A C -ATOM 4826 CD1 LEU B1009 -62.561 -17.427 172.708 1.00 89.21 A C -ATOM 4827 CD2 LEU B1009 -63.778 -15.501 173.731 1.00 81.12 A C -ATOM 4828 N SER B1010 -64.138 -17.765 177.169 1.00 94.87 A N -ATOM 4829 CA SER B1010 -64.061 -16.973 178.386 1.00 97.81 A C -ATOM 4830 C SER B1010 -63.690 -15.526 178.071 1.00 90.53 A C -ATOM 4831 O SER B1010 -63.196 -15.199 176.988 1.00 94.55 A O -ATOM 4832 CB SER B1010 -63.043 -17.575 179.355 1.00 95.65 A C -ATOM 4833 OG SER B1010 -61.748 -17.605 178.783 1.00 81.96 A O -ATOM 4834 N GLU B1011 -63.940 -14.650 179.047 1.00 89.77 A N -ATOM 4835 CA GLU B1011 -63.617 -13.237 178.875 1.00 85.35 A C -ATOM 4836 C GLU B1011 -62.110 -13.026 178.800 1.00 88.55 A C -ATOM 4837 O GLU B1011 -61.634 -12.180 178.034 1.00 89.80 A O -ATOM 4838 CB GLU B1011 -64.225 -12.421 180.016 1.00 78.98 A C -ATOM 4839 CG GLU B1011 -64.771 -11.060 179.603 1.00 72.07 A C -ATOM 4840 CD GLU B1011 -63.728 -9.961 179.657 1.00 75.32 A C -ATOM 4841 OE1 GLU B1011 -62.546 -10.268 179.913 1.00 90.17 A O -ATOM 4842 OE2 GLU B1011 -64.094 -8.785 179.446 1.00 74.57 A O -ATOM 4843 N ILE B1012 -61.344 -13.788 179.585 1.00 83.87 A N -ATOM 4844 CA ILE B1012 -59.890 -13.681 179.527 1.00 89.47 A C -ATOM 4845 C ILE B1012 -59.371 -14.150 178.174 1.00 95.62 A C -ATOM 4846 O ILE B1012 -58.356 -13.643 177.681 1.00 96.83 A O -ATOM 4847 CB ILE B1012 -59.249 -14.469 180.685 1.00 90.75 A C -ATOM 4848 CG1 ILE B1012 -59.740 -15.917 180.686 1.00 94.43 A C -ATOM 4849 CG2 ILE B1012 -59.563 -13.806 182.016 1.00 94.48 A C -ATOM 4850 CD1 ILE B1012 -59.174 -16.753 181.812 1.00106.15 A C -ATOM 4851 N GLU B1013 -60.050 -15.116 177.551 1.00 96.16 A N -ATOM 4852 CA GLU B1013 -59.677 -15.555 176.213 1.00 91.68 A C -ATOM 4853 C GLU B1013 -60.105 -14.569 175.136 1.00 88.16 A C -ATOM 4854 O GLU B1013 -59.507 -14.558 174.054 1.00 89.69 A O -ATOM 4855 CB GLU B1013 -60.278 -16.931 175.919 1.00 87.97 A C -ATOM 4856 CG GLU B1013 -59.491 -18.091 176.506 1.00 91.15 A C -ATOM 4857 CD GLU B1013 -60.257 -19.398 176.455 1.00 97.77 A C -ATOM 4858 OE1 GLU B1013 -61.432 -19.416 176.880 1.00 94.51 A O -ATOM 4859 OE2 GLU B1013 -59.686 -20.406 175.989 1.00101.06 A O -ATOM 4860 N LEU B1014 -61.124 -13.748 175.401 1.00 80.31 A N -ATOM 4861 CA LEU B1014 -61.512 -12.724 174.437 1.00 83.44 A C -ATOM 4862 C LEU B1014 -60.402 -11.698 174.258 1.00 90.48 A C -ATOM 4863 O LEU B1014 -60.083 -11.304 173.130 1.00 89.40 A O -ATOM 4864 CB LEU B1014 -62.807 -12.044 174.880 1.00 81.23 A C -ATOM 4865 CG LEU B1014 -63.320 -10.947 173.946 1.00 77.65 A C -ATOM 4866 CD1 LEU B1014 -63.577 -11.511 172.558 1.00 78.71 A C -ATOM 4867 CD2 LEU B1014 -64.577 -10.305 174.510 1.00 81.95 A C -ATOM 4868 N PHE B1015 -59.800 -11.252 175.364 1.00 85.21 A N -ATOM 4869 CA PHE B1015 -58.628 -10.390 175.267 1.00 74.76 A C -ATOM 4870 C PHE B1015 -57.461 -11.117 174.611 1.00 78.75 A C -ATOM 4871 O PHE B1015 -56.595 -10.478 174.003 1.00 85.41 A O -ATOM 4872 CB PHE B1015 -58.233 -9.885 176.654 1.00 81.75 A C -ATOM 4873 CG PHE B1015 -59.075 -8.746 177.151 1.00 74.07 A C -ATOM 4874 CD1 PHE B1015 -58.725 -7.436 176.872 1.00 71.48 A C -ATOM 4875 CD2 PHE B1015 -60.213 -8.984 177.903 1.00 65.84 A C -ATOM 4876 CE1 PHE B1015 -59.496 -6.384 177.330 1.00 65.24 A C -ATOM 4877 CE2 PHE B1015 -60.989 -7.936 178.363 1.00 67.69 A C -ATOM 4878 CZ PHE B1015 -60.629 -6.634 178.076 1.00 65.65 A C -ATOM 4879 N ARG B1016 -57.421 -12.447 174.721 1.00 79.67 A N -ATOM 4880 CA ARG B1016 -56.394 -13.219 174.030 1.00 89.39 A C -ATOM 4881 C ARG B1016 -56.639 -13.229 172.527 1.00 94.84 A C -ATOM 4882 O ARG B1016 -55.718 -12.993 171.735 1.00 88.80 A O -ATOM 4883 CB ARG B1016 -56.354 -14.649 174.569 1.00 91.71 A C -ATOM 4884 CG ARG B1016 -55.480 -15.586 173.748 1.00101.21 A C -ATOM 4885 CD ARG B1016 -55.096 -16.833 174.528 1.00100.51 A C -ATOM 4886 NE ARG B1016 -54.423 -17.815 173.683 1.00101.74 A N -ATOM 4887 CZ ARG B1016 -55.047 -18.786 173.026 1.00113.89 A C -ATOM 4888 NH1 ARG B1016 -56.364 -18.910 173.117 1.00104.83 A N -ATOM 4889 NH2 ARG B1016 -54.355 -19.635 172.279 1.00116.63 A N -ATOM 4890 N VAL B1017 -57.879 -13.509 172.116 1.00 90.94 A N -ATOM 4891 CA VAL B1017 -58.212 -13.534 170.694 1.00 88.84 A C -ATOM 4892 C VAL B1017 -57.952 -12.172 170.064 1.00 83.18 A C -ATOM 4893 O VAL B1017 -57.519 -12.077 168.908 1.00 88.37 A O -ATOM 4894 CB VAL B1017 -59.672 -13.987 170.500 1.00 86.36 A C -ATOM 4895 CG1 VAL B1017 -60.082 -13.879 169.042 1.00 80.46 A C -ATOM 4896 CG2 VAL B1017 -59.853 -15.413 170.996 1.00 87.32 A C -ATOM 4897 N PHE B1018 -58.198 -11.097 170.815 1.00 75.12 A N -ATOM 4898 CA PHE B1018 -57.875 -9.762 170.322 1.00 68.99 A C -ATOM 4899 C PHE B1018 -56.373 -9.603 170.124 1.00 72.74 A C -ATOM 4900 O PHE B1018 -55.919 -9.122 169.079 1.00 68.92 A O -ATOM 4901 CB PHE B1018 -58.402 -8.701 171.290 1.00 61.51 A C -ATOM 4902 CG PHE B1018 -57.932 -7.309 170.974 1.00 60.57 A C -ATOM 4903 CD1 PHE B1018 -58.661 -6.500 170.121 1.00 80.68 A C -ATOM 4904 CD2 PHE B1018 -56.763 -6.810 171.527 1.00 68.29 A C -ATOM 4905 CE1 PHE B1018 -58.233 -5.222 169.824 1.00 84.14 A C -ATOM 4906 CE2 PHE B1018 -56.329 -5.533 171.231 1.00 76.75 A C -ATOM 4907 CZ PHE B1018 -57.066 -4.737 170.380 1.00 80.59 A C -ATOM 4908 N SER B1019 -55.586 -9.997 171.126 1.00 76.69 A N -ATOM 4909 CA SER B1019 -54.142 -9.802 171.092 1.00 80.54 A C -ATOM 4910 C SER B1019 -53.454 -10.622 170.009 1.00 85.09 A C -ATOM 4911 O SER B1019 -52.283 -10.363 169.714 1.00 81.67 A O -ATOM 4912 CB SER B1019 -53.542 -10.144 172.454 1.00 83.86 A C -ATOM 4913 OG SER B1019 -53.746 -11.510 172.772 1.00 90.74 A O -ATOM 4914 N LEU B1020 -54.140 -11.598 169.419 1.00 86.54 A N -ATOM 4915 CA LEU B1020 -53.586 -12.395 168.336 1.00 83.71 A C -ATOM 4916 C LEU B1020 -53.980 -11.867 166.963 1.00 79.53 A C -ATOM 4917 O LEU B1020 -53.750 -12.548 165.958 1.00 82.91 A O -ATOM 4918 CB LEU B1020 -54.014 -13.855 168.485 1.00 83.09 A C -ATOM 4919 CG LEU B1020 -53.543 -14.528 169.776 1.00 84.82 A C -ATOM 4920 CD1 LEU B1020 -53.891 -16.007 169.776 1.00 93.57 A C -ATOM 4921 CD2 LEU B1020 -52.048 -14.323 169.970 1.00 71.31 A C -ATOM 4922 N SER B1021 -54.571 -10.675 166.898 1.00 72.22 A N -ATOM 4923 CA SER B1021 -54.866 -10.057 165.613 1.00 68.47 A C -ATOM 4924 C SER B1021 -53.571 -9.791 164.860 1.00 72.80 A C -ATOM 4925 O SER B1021 -52.614 -9.247 165.418 1.00 79.35 A O -ATOM 4926 CB SER B1021 -55.643 -8.755 165.815 1.00 70.94 A C -ATOM 4927 OG SER B1021 -56.905 -8.998 166.411 1.00 69.55 A O -ATOM 4928 N SER B1022 -53.542 -10.180 163.584 1.00 74.59 A N -ATOM 4929 CA SER B1022 -52.326 -10.064 162.788 1.00 76.35 A C -ATOM 4930 C SER B1022 -51.910 -8.620 162.542 1.00 75.79 A C -ATOM 4931 O SER B1022 -50.795 -8.392 162.061 1.00 76.58 A O -ATOM 4932 CB SER B1022 -52.503 -10.794 161.458 1.00 85.04 A C -ATOM 4933 OG SER B1022 -52.644 -12.187 161.673 1.00 83.93 A O -ATOM 4934 N GLU B1023 -52.768 -7.646 162.853 1.00 68.00 A N -ATOM 4935 CA GLU B1023 -52.329 -6.256 162.865 1.00 66.85 A C -ATOM 4936 C GLU B1023 -51.281 -6.010 163.941 1.00 81.51 A C -ATOM 4937 O GLU B1023 -50.548 -5.018 163.867 1.00 84.76 A O -ATOM 4938 CB GLU B1023 -53.524 -5.322 163.076 1.00 61.46 A C -ATOM 4939 CG GLU B1023 -54.537 -5.306 161.937 1.00 75.62 A C -ATOM 4940 CD GLU B1023 -55.454 -6.517 161.932 1.00 72.49 A C -ATOM 4941 OE1 GLU B1023 -55.247 -7.435 162.754 1.00 67.47 A O -ATOM 4942 OE2 GLU B1023 -56.387 -6.550 161.103 1.00 77.97 A O -ATOM 4943 N PHE B1024 -51.198 -6.894 164.935 1.00 86.25 A N -ATOM 4944 CA PHE B1024 -50.224 -6.803 166.014 1.00 90.31 A C -ATOM 4945 C PHE B1024 -49.184 -7.917 165.940 1.00 92.21 A C -ATOM 4946 O PHE B1024 -48.522 -8.211 166.941 1.00 98.02 A O -ATOM 4947 CB PHE B1024 -50.935 -6.837 167.367 1.00 77.94 A C -ATOM 4948 CG PHE B1024 -52.126 -5.923 167.454 1.00 79.49 A C -ATOM 4949 CD1 PHE B1024 -52.056 -4.621 166.987 1.00 75.98 A C -ATOM 4950 CD2 PHE B1024 -53.319 -6.371 167.996 1.00 87.88 A C -ATOM 4951 CE1 PHE B1024 -53.152 -3.781 167.065 1.00 82.02 A C -ATOM 4952 CE2 PHE B1024 -54.419 -5.537 168.077 1.00 83.25 A C -ATOM 4953 CZ PHE B1024 -54.335 -4.240 167.611 1.00 84.11 A C -ATOM 4954 N LYS B1025 -49.030 -8.545 164.771 1.00 79.99 A N -ATOM 4955 CA LYS B1025 -48.137 -9.692 164.646 1.00 85.29 A C -ATOM 4956 C LYS B1025 -46.669 -9.306 164.763 1.00 91.77 A C -ATOM 4957 O LYS B1025 -45.833 -10.178 165.025 1.00 95.31 A O -ATOM 4958 CB LYS B1025 -48.381 -10.407 163.315 1.00 92.97 A C -ATOM 4959 CG LYS B1025 -47.798 -9.695 162.104 1.00 99.96 A C -ATOM 4960 CD LYS B1025 -48.322 -10.290 160.806 1.00100.65 A C -ATOM 4961 CE LYS B1025 -48.062 -11.786 160.732 1.00104.86 A C -ATOM 4962 NZ LYS B1025 -48.607 -12.382 159.481 1.00107.68 A N -ATOM 4963 N ASN B1026 -46.335 -8.030 164.573 1.00 86.99 A N -ATOM 4964 CA ASN B1026 -44.961 -7.568 164.702 1.00 96.23 A C -ATOM 4965 C ASN B1026 -44.703 -6.813 165.998 1.00 92.67 A C -ATOM 4966 O ASN B1026 -43.555 -6.438 166.257 1.00 84.39 A O -ATOM 4967 CB ASN B1026 -44.588 -6.675 163.512 1.00100.56 A C -ATOM 4968 CG ASN B1026 -44.367 -7.465 162.238 1.00 99.10 A C -ATOM 4969 ND2 ASN B1026 -43.417 -8.393 162.274 1.00 98.85 A N -ATOM 4970 OD1 ASN B1026 -45.040 -7.244 161.232 1.00106.08 A O -ATOM 4971 N ILE B1027 -45.733 -6.582 166.810 1.00 99.37 A N -ATOM 4972 CA ILE B1027 -45.546 -5.938 168.106 1.00 89.37 A C -ATOM 4973 C ILE B1027 -44.765 -6.880 169.011 1.00 89.86 A C -ATOM 4974 O ILE B1027 -45.234 -7.973 169.349 1.00 84.87 A O -ATOM 4975 CB ILE B1027 -46.895 -5.554 168.728 1.00 74.35 A C -ATOM 4976 CG1 ILE B1027 -47.458 -4.300 168.058 1.00 71.06 A C -ATOM 4977 CG2 ILE B1027 -46.749 -5.322 170.226 1.00 89.09 A C -ATOM 4978 CD1 ILE B1027 -46.675 -3.044 168.365 1.00 79.62 A C -ATOM 4979 N THR B1028 -43.560 -6.464 169.396 1.00 97.23 A N -ATOM 4980 CA THR B1028 -42.707 -7.222 170.291 1.00 94.91 A C -ATOM 4981 C THR B1028 -42.617 -6.495 171.634 1.00 99.35 A C -ATOM 4982 O THR B1028 -43.432 -5.609 171.930 1.00106.77 A O -ATOM 4983 CB THR B1028 -41.338 -7.430 169.638 1.00 87.29 A C -ATOM 4984 CG2 THR B1028 -41.467 -8.297 168.394 1.00 98.62 A C -ATOM 4985 OG1 THR B1028 -40.784 -6.159 169.274 1.00 95.07 A O -ATOM 4986 N VAL B1029 -41.629 -6.865 172.443 1.00104.42 A N -ATOM 4987 CA VAL B1029 -41.405 -6.239 173.742 1.00106.14 A C -ATOM 4988 C VAL B1029 -39.908 -6.033 173.929 1.00107.09 A C -ATOM 4989 O VAL B1029 -39.112 -6.951 173.701 1.00 97.79 A O -ATOM 4990 CB VAL B1029 -42.004 -7.073 174.894 1.00 92.06 A C -ATOM 4991 CG1 VAL B1029 -41.497 -8.510 174.852 1.00 89.67 A C -ATOM 4992 CG2 VAL B1029 -41.694 -6.428 176.236 1.00 99.72 A C -ATOM 4993 N ARG B1030 -39.524 -4.823 174.321 1.00102.49 A N -ATOM 4994 CA ARG B1030 -38.130 -4.471 174.540 1.00104.30 A C -ATOM 4995 C ARG B1030 -37.806 -4.484 176.029 1.00110.74 A C -ATOM 4996 O ARG B1030 -38.693 -4.414 176.884 1.00107.96 A O -ATOM 4997 CB ARG B1030 -37.818 -3.097 173.941 1.00101.81 A C -ATOM 4998 CG ARG B1030 -38.145 -2.980 172.461 1.00 99.50 A C -ATOM 4999 CD ARG B1030 -39.285 -2.005 172.218 1.00107.57 A C -ATOM 5000 NE ARG B1030 -39.944 -2.243 170.936 1.00117.97 A N -ATOM 5001 CZ ARG B1030 -41.080 -2.920 170.795 1.00112.52 A C -ATOM 5002 NH1 ARG B1030 -41.610 -3.089 169.591 1.00102.16 A N -ATOM 5003 NH2 ARG B1030 -41.687 -3.428 171.859 1.00111.85 A N -ATOM 5004 N GLU B1031 -36.507 -4.576 176.329 1.00112.68 A N -ATOM 5005 CA GLU B1031 -36.068 -4.653 177.719 1.00 97.86 A C -ATOM 5006 C GLU B1031 -36.452 -3.407 178.504 1.00 97.35 A C -ATOM 5007 O GLU B1031 -36.707 -3.489 179.711 1.00103.18 A O -ATOM 5008 CB GLU B1031 -34.556 -4.872 177.780 1.00106.09 A C -ATOM 5009 CG GLU B1031 -34.087 -6.167 177.136 1.00107.10 A C -ATOM 5010 CD GLU B1031 -34.693 -7.395 177.788 1.00106.54 A C -ATOM 5011 OE1 GLU B1031 -35.065 -8.335 177.056 1.00107.29 A O -ATOM 5012 OE2 GLU B1031 -34.797 -7.420 179.033 1.00101.53 A O -ATOM 5013 N GLU B1032 -36.509 -2.251 177.842 1.00 97.82 A N -ATOM 5014 CA GLU B1032 -36.895 -1.008 178.500 1.00 97.68 A C -ATOM 5015 C GLU B1032 -38.359 -0.987 178.914 1.00 99.60 A C -ATOM 5016 O GLU B1032 -38.800 -0.000 179.514 1.00101.61 A O -ATOM 5017 CB GLU B1032 -36.611 0.181 177.579 1.00 91.94 A C -ATOM 5018 CG GLU B1032 -35.491 -0.051 176.575 1.00103.08 A C -ATOM 5019 CD GLU B1032 -34.148 -0.296 177.236 1.00125.17 A C -ATOM 5020 OE1 GLU B1032 -33.870 0.338 178.276 1.00134.42 A O -ATOM 5021 OE2 GLU B1032 -33.372 -1.124 176.715 1.00125.68 A O -ATOM 5022 N GLU B1033 -39.118 -2.043 178.615 1.00105.68 A N -ATOM 5023 CA GLU B1033 -40.550 -2.072 178.859 1.00109.32 A C -ATOM 5024 C GLU B1033 -40.973 -3.093 179.905 1.00105.11 A C -ATOM 5025 O GLU B1033 -42.117 -3.035 180.369 1.00106.92 A O -ATOM 5026 CB GLU B1033 -41.297 -2.356 177.548 1.00110.90 A C -ATOM 5027 CG GLU B1033 -40.654 -1.718 176.325 1.00103.66 A C -ATOM 5028 CD GLU B1033 -41.441 -1.962 175.054 1.00105.27 A C -ATOM 5029 OE1 GLU B1033 -41.742 -0.981 174.342 1.00102.56 A O -ATOM 5030 OE2 GLU B1033 -41.762 -3.135 174.768 1.00104.82 A O -ATOM 5031 N LYS B1034 -40.091 -4.023 180.287 1.00102.01 A N -ATOM 5032 CA LYS B1034 -40.462 -5.045 181.262 1.00101.93 A C -ATOM 5033 C LYS B1034 -40.852 -4.434 182.601 1.00109.93 A C -ATOM 5034 O LYS B1034 -41.739 -4.957 183.285 1.00 99.25 A O -ATOM 5035 CB LYS B1034 -39.315 -6.036 181.459 1.00109.18 A C -ATOM 5036 CG LYS B1034 -39.284 -7.193 180.468 1.00111.48 A C -ATOM 5037 CD LYS B1034 -38.834 -6.743 179.089 1.00108.20 A C -ATOM 5038 CE LYS B1034 -38.368 -7.921 178.249 1.00108.62 A C -ATOM 5039 NZ LYS B1034 -38.030 -7.516 176.856 1.00112.59 A N -ATOM 5040 N LEU B1035 -40.206 -3.333 182.990 1.00119.42 A N -ATOM 5041 CA LEU B1035 -40.509 -2.708 184.273 1.00117.30 A C -ATOM 5042 C LEU B1035 -41.911 -2.112 184.275 1.00109.62 A C -ATOM 5043 O LEU B1035 -42.716 -2.395 185.170 1.00110.59 A O -ATOM 5044 CB LEU B1035 -39.460 -1.639 184.590 1.00115.44 A C -ATOM 5045 CG LEU B1035 -39.423 -1.001 185.984 1.00105.84 A C -ATOM 5046 CD1 LEU B1035 -40.352 0.207 186.086 1.00115.11 A C -ATOM 5047 CD2 LEU B1035 -39.756 -2.030 187.055 1.00103.98 A C -ATOM 5048 N GLU B1036 -42.225 -1.286 183.274 1.00107.89 A N -ATOM 5049 CA GLU B1036 -43.513 -0.604 183.261 1.00106.07 A C -ATOM 5050 C GLU B1036 -44.658 -1.556 182.936 1.00 99.47 A C -ATOM 5051 O GLU B1036 -45.782 -1.349 183.405 1.00 93.64 A O -ATOM 5052 CB GLU B1036 -43.482 0.553 182.262 1.00100.62 A C -ATOM 5053 CG GLU B1036 -44.669 1.495 182.366 1.00 93.86 A C -ATOM 5054 CD GLU B1036 -44.480 2.754 181.546 1.00110.51 A C -ATOM 5055 OE1 GLU B1036 -43.508 2.810 180.764 1.00113.64 A O -ATOM 5056 OE2 GLU B1036 -45.297 3.688 181.687 1.00106.75 A O -ATOM 5057 N LEU B1037 -44.397 -2.600 182.145 1.00102.09 A N -ATOM 5058 CA LEU B1037 -45.460 -3.538 181.795 1.00100.54 A C -ATOM 5059 C LEU B1037 -45.895 -4.360 183.002 1.00100.85 A C -ATOM 5060 O LEU B1037 -47.093 -4.604 183.193 1.00 99.50 A O -ATOM 5061 CB LEU B1037 -45.007 -4.451 180.656 1.00 94.24 A C -ATOM 5062 CG LEU B1037 -45.052 -3.827 179.261 1.00 92.63 A C -ATOM 5063 CD1 LEU B1037 -44.390 -4.738 178.241 1.00 94.26 A C -ATOM 5064 CD2 LEU B1037 -46.487 -3.525 178.863 1.00 86.23 A C -ATOM 5065 N GLN B1038 -44.941 -4.801 183.826 1.00107.85 A N -ATOM 5066 CA GLN B1038 -45.301 -5.509 185.050 1.00105.69 A C -ATOM 5067 C GLN B1038 -46.043 -4.598 186.019 1.00 99.74 A C -ATOM 5068 O GLN B1038 -46.939 -5.056 186.738 1.00 94.62 A O -ATOM 5069 CB GLN B1038 -44.052 -6.094 185.710 1.00107.05 A C -ATOM 5070 CG GLN B1038 -44.303 -6.744 187.065 1.00119.41 A C -ATOM 5071 CD GLN B1038 -45.380 -7.814 187.015 1.00116.90 A C -ATOM 5072 NE2 GLN B1038 -46.193 -7.883 188.063 1.00112.56 A N -ATOM 5073 OE1 GLN B1038 -45.482 -8.566 186.045 1.00103.98 A O -ATOM 5074 N LYS B1039 -45.699 -3.310 186.042 1.00 99.72 A N -ATOM 5075 CA LYS B1039 -46.415 -2.346 186.868 1.00103.04 A C -ATOM 5076 C LYS B1039 -47.782 -1.988 186.301 1.00100.86 A C -ATOM 5077 O LYS B1039 -48.459 -1.120 186.862 1.00 97.13 A O -ATOM 5078 CB LYS B1039 -45.575 -1.079 187.052 1.00107.00 A C -ATOM 5079 CG LYS B1039 -44.680 -1.097 188.288 1.00118.35 A C -ATOM 5080 CD LYS B1039 -43.698 -2.260 188.256 1.00115.69 A C -ATOM 5081 CE LYS B1039 -43.282 -2.682 189.655 1.00122.91 A C -ATOM 5082 NZ LYS B1039 -42.486 -3.941 189.633 1.00117.17 A N -ATOM 5083 N LEU B1040 -48.194 -2.623 185.207 1.00101.56 A N -ATOM 5084 CA LEU B1040 -49.539 -2.494 184.661 1.00 88.49 A C -ATOM 5085 C LEU B1040 -50.347 -3.775 184.773 1.00 85.89 A C -ATOM 5086 O LEU B1040 -51.545 -3.718 185.056 1.00 92.73 A O -ATOM 5087 CB LEU B1040 -49.477 -2.066 183.190 1.00 80.81 A C -ATOM 5088 CG LEU B1040 -48.878 -0.695 182.871 1.00 79.35 A C -ATOM 5089 CD1 LEU B1040 -48.773 -0.497 181.367 1.00 69.33 A C -ATOM 5090 CD2 LEU B1040 -49.697 0.417 183.504 1.00 83.51 A C -ATOM 5091 N LEU B1041 -49.712 -4.932 184.565 1.00 80.89 A N -ATOM 5092 CA LEU B1041 -50.422 -6.205 184.655 1.00 82.95 A C -ATOM 5093 C LEU B1041 -51.026 -6.408 186.039 1.00 96.91 A C -ATOM 5094 O LEU B1041 -52.157 -6.892 186.167 1.00 93.69 A O -ATOM 5095 CB LEU B1041 -49.476 -7.355 184.307 1.00 79.00 A C -ATOM 5096 CG LEU B1041 -49.956 -8.772 184.628 1.00 77.54 A C -ATOM 5097 CD1 LEU B1041 -51.224 -9.096 183.860 1.00 89.49 A C -ATOM 5098 CD2 LEU B1041 -48.869 -9.790 184.324 1.00 88.87 A C -ATOM 5099 N GLU B1042 -50.290 -6.044 187.088 1.00107.92 A N -ATOM 5100 CA GLU B1042 -50.825 -6.140 188.440 1.00104.33 A C -ATOM 5101 C GLU B1042 -51.882 -5.081 188.723 1.00101.90 A C -ATOM 5102 O GLU B1042 -52.595 -5.192 189.726 1.00109.39 A O -ATOM 5103 CB GLU B1042 -49.685 -6.035 189.457 1.00112.72 A C -ATOM 5104 CG GLU B1042 -50.014 -6.590 190.835 1.00126.95 A C -ATOM 5105 CD GLU B1042 -48.820 -6.576 191.770 1.00124.48 A C -ATOM 5106 OE1 GLU B1042 -47.693 -6.324 191.294 1.00122.59 A O -ATOM 5107 OE2 GLU B1042 -49.008 -6.819 192.981 1.00112.96 A O -ATOM 5108 N ARG B1043 -52.011 -4.072 187.862 1.00 95.54 A N -ATOM 5109 CA ARG B1043 -52.974 -2.996 188.048 1.00101.34 A C -ATOM 5110 C ARG B1043 -54.202 -3.126 187.157 1.00103.40 A C -ATOM 5111 O ARG B1043 -55.128 -2.319 187.285 1.00103.95 A O -ATOM 5112 CB ARG B1043 -52.304 -1.641 187.795 1.00 93.04 A C -ATOM 5113 CG ARG B1043 -51.250 -1.260 188.817 1.00 97.79 A C -ATOM 5114 CD ARG B1043 -50.778 0.167 188.597 1.00101.51 A C -ATOM 5115 NE ARG B1043 -51.887 1.116 188.620 1.00103.05 A N -ATOM 5116 CZ ARG B1043 -51.780 2.399 188.290 1.00105.39 A C -ATOM 5117 NH1 ARG B1043 -50.610 2.891 187.907 1.00100.73 A N -ATOM 5118 NH2 ARG B1043 -52.843 3.190 188.341 1.00102.04 A N -ATOM 5119 N VAL B1044 -54.238 -4.108 186.262 1.00 98.12 A N -ATOM 5120 CA VAL B1044 -55.370 -4.273 185.352 1.00 94.64 A C -ATOM 5121 C VAL B1044 -56.259 -5.407 185.852 1.00 94.83 A C -ATOM 5122 O VAL B1044 -55.763 -6.355 186.478 1.00 95.80 A O -ATOM 5123 CB VAL B1044 -54.898 -4.515 183.910 1.00 91.21 A C -ATOM 5124 CG1 VAL B1044 -54.179 -3.283 183.375 1.00 87.09 A C -ATOM 5125 CG2 VAL B1044 -54.004 -5.741 183.833 1.00 94.44 A C -ATOM 5126 N PRO B1045 -57.573 -5.352 185.605 1.00 83.86 A N -ATOM 5127 CA PRO B1045 -58.486 -6.336 186.206 1.00 80.08 A C -ATOM 5128 C PRO B1045 -58.383 -7.733 185.611 1.00 80.82 A C -ATOM 5129 O PRO B1045 -58.197 -8.708 186.345 1.00 90.15 A O -ATOM 5130 CB PRO B1045 -59.874 -5.732 185.943 1.00 78.04 A C -ATOM 5131 CG PRO B1045 -59.626 -4.292 185.606 1.00 77.13 A C -ATOM 5132 CD PRO B1045 -58.302 -4.271 184.924 1.00 77.78 A C -ATOM 5133 N ILE B1046 -58.513 -7.840 184.291 1.00 86.18 A N -ATOM 5134 CA ILE B1046 -58.646 -9.131 183.616 1.00 89.44 A C -ATOM 5135 C ILE B1046 -57.413 -9.994 183.857 1.00 89.77 A C -ATOM 5136 O ILE B1046 -56.296 -9.598 183.493 1.00 86.47 A O -ATOM 5137 CB ILE B1046 -58.897 -8.944 182.112 1.00 79.18 A C -ATOM 5138 CG1 ILE B1046 -60.250 -8.269 181.883 1.00 74.08 A C -ATOM 5139 CG2 ILE B1046 -58.833 -10.281 181.390 1.00 82.41 A C -ATOM 5140 CD1 ILE B1046 -61.396 -8.932 182.618 1.00 81.62 A C -ATOM 5141 N PRO B1047 -57.569 -11.176 184.466 1.00 88.67 A N -ATOM 5142 CA PRO B1047 -56.413 -12.053 184.698 1.00 97.60 A C -ATOM 5143 C PRO B1047 -55.787 -12.539 183.401 1.00 93.82 A C -ATOM 5144 O PRO B1047 -56.376 -13.351 182.681 1.00 99.97 A O -ATOM 5145 CB PRO B1047 -57.008 -13.216 185.505 1.00 99.65 A C -ATOM 5146 CG PRO B1047 -58.295 -12.687 186.064 1.00 98.00 A C -ATOM 5147 CD PRO B1047 -58.807 -11.728 185.038 1.00 88.31 A C -ATOM 5148 N VAL B1048 -54.586 -12.048 183.100 1.00 85.82 A N -ATOM 5149 CA VAL B1048 -53.895 -12.366 181.852 1.00 95.97 A C -ATOM 5150 C VAL B1048 -53.180 -13.701 182.042 1.00102.82 A C -ATOM 5151 O VAL B1048 -52.080 -13.758 182.595 1.00108.46 A O -ATOM 5152 CB VAL B1048 -52.924 -11.256 181.443 1.00 92.44 A C -ATOM 5153 CG1 VAL B1048 -52.227 -11.611 180.143 1.00 98.16 A C -ATOM 5154 CG2 VAL B1048 -53.665 -9.935 181.310 1.00 88.21 A C -ATOM 5155 N LYS B1049 -53.805 -14.782 181.579 1.00111.21 A N -ATOM 5156 CA LYS B1049 -53.227 -16.117 181.648 1.00109.60 A C -ATOM 5157 C LYS B1049 -52.548 -16.536 180.353 1.00123.01 A C -ATOM 5158 O LYS B1049 -51.970 -17.626 180.298 1.00120.39 A O -ATOM 5159 CB LYS B1049 -54.306 -17.143 182.011 1.00117.88 A C -ATOM 5160 CG LYS B1049 -55.147 -16.769 183.219 1.00113.56 A C -ATOM 5161 CD LYS B1049 -54.966 -17.776 184.341 1.00125.67 A C -ATOM 5162 CE LYS B1049 -55.978 -17.553 185.452 1.00133.76 A C -ATOM 5163 NZ LYS B1049 -55.370 -16.878 186.632 1.00133.36 A N -ATOM 5164 N GLU B1050 -52.607 -15.703 179.311 1.00135.93 A N -ATOM 5165 CA GLU B1050 -52.020 -16.074 178.027 1.00131.86 A C -ATOM 5166 C GLU B1050 -50.510 -16.235 178.141 1.00134.69 A C -ATOM 5167 O GLU B1050 -49.944 -17.236 177.689 1.00140.47 A O -ATOM 5168 CB GLU B1050 -52.374 -15.028 176.972 1.00120.39 A C -ATOM 5169 CG GLU B1050 -53.839 -14.654 176.969 1.00121.11 A C -ATOM 5170 CD GLU B1050 -54.094 -13.281 177.545 1.00119.46 A C -ATOM 5171 OE1 GLU B1050 -53.301 -12.359 177.257 1.00111.71 A O -ATOM 5172 OE2 GLU B1050 -55.088 -13.120 178.285 1.00108.76 A O -ATOM 5173 N SER B1051 -49.843 -15.257 178.747 1.00131.41 A N -ATOM 5174 CA SER B1051 -48.405 -15.327 178.952 1.00137.45 A C -ATOM 5175 C SER B1051 -48.026 -14.332 180.036 1.00139.13 A C -ATOM 5176 O SER B1051 -48.737 -13.354 180.283 1.00138.86 A O -ATOM 5177 CB SER B1051 -47.634 -15.045 177.656 1.00140.18 A C -ATOM 5178 OG SER B1051 -48.005 -13.796 177.099 1.00137.84 A O -ATOM 5179 N ILE B1052 -46.890 -14.595 180.684 1.00142.14 A N -ATOM 5180 CA ILE B1052 -46.410 -13.673 181.708 1.00144.19 A C -ATOM 5181 C ILE B1052 -46.001 -12.338 181.096 1.00131.17 A C -ATOM 5182 O ILE B1052 -46.051 -11.301 181.767 1.00127.92 A O -ATOM 5183 CB ILE B1052 -45.271 -14.324 182.523 1.00145.74 A C -ATOM 5184 CG1 ILE B1052 -44.333 -15.166 181.642 1.00145.77 A C -ATOM 5185 CG2 ILE B1052 -45.843 -15.171 183.654 1.00144.99 A C -ATOM 5186 CD1 ILE B1052 -43.569 -14.421 180.567 1.00142.81 A C -ATOM 5187 N GLU B1053 -45.619 -12.333 179.819 1.00114.41 A N -ATOM 5188 CA GLU B1053 -45.204 -11.127 179.112 1.00120.56 A C -ATOM 5189 C GLU B1053 -45.174 -11.411 177.617 1.00137.37 A C -ATOM 5190 O GLU B1053 -46.226 -11.626 177.005 1.00133.20 A O -ATOM 5191 CB GLU B1053 -43.833 -10.645 179.597 1.00111.23 A C -ATOM 5192 CG GLU B1053 -43.878 -9.437 180.531 1.00125.14 A C -ATOM 5193 CD GLU B1053 -45.009 -8.476 180.207 1.00131.62 A C -ATOM 5194 OE1 GLU B1053 -45.059 -7.974 179.065 1.00147.95 A O -ATOM 5195 OE2 GLU B1053 -45.853 -8.228 181.094 1.00117.97 A O -ATOM 5196 N GLU B1054 -43.976 -11.413 177.022 1.00134.71 A N -ATOM 5197 CA GLU B1054 -43.781 -11.859 175.647 1.00127.12 A C -ATOM 5198 C GLU B1054 -44.583 -10.910 174.742 1.00120.58 A C -ATOM 5199 O GLU B1054 -44.797 -9.764 175.158 1.00120.08 A O -ATOM 5200 CB GLU B1054 -44.157 -13.345 175.568 1.00122.38 A C -ATOM 5201 CG GLU B1054 -43.021 -14.221 175.050 1.00127.12 A C -ATOM 5202 CD GLU B1054 -43.415 -15.674 174.892 1.00135.32 A C -ATOM 5203 OE1 GLU B1054 -44.371 -16.112 175.565 1.00142.74 A O -ATOM 5204 OE2 GLU B1054 -42.757 -16.380 174.099 1.00136.67 A O -ATOM 5205 N PRO B1055 -45.027 -11.272 173.496 1.00117.73 A N -ATOM 5206 CA PRO B1055 -45.772 -10.264 172.724 1.00106.99 A C -ATOM 5207 C PRO B1055 -47.274 -10.220 172.980 1.00101.54 A C -ATOM 5208 O PRO B1055 -47.842 -9.129 173.094 1.00 97.06 A O -ATOM 5209 CB PRO B1055 -45.471 -10.656 171.274 1.00 98.72 A C -ATOM 5210 CG PRO B1055 -45.378 -12.111 171.318 1.00105.33 A C -ATOM 5211 CD PRO B1055 -44.699 -12.426 172.628 1.00119.05 A C -ATOM 5212 N SER B1056 -47.929 -11.381 173.069 1.00101.20 A N -ATOM 5213 CA SER B1056 -49.389 -11.402 173.110 1.00 91.42 A C -ATOM 5214 C SER B1056 -49.937 -10.714 174.353 1.00 91.62 A C -ATOM 5215 O SER B1056 -51.048 -10.173 174.322 1.00 87.41 A O -ATOM 5216 CB SER B1056 -49.897 -12.841 173.035 1.00 86.77 A C -ATOM 5217 OG SER B1056 -51.294 -12.901 173.266 1.00101.61 A O -ATOM 5218 N ALA B1057 -49.183 -10.713 175.452 1.00100.94 A N -ATOM 5219 CA ALA B1057 -49.693 -10.101 176.672 1.00 95.76 A C -ATOM 5220 C ALA B1057 -49.460 -8.596 176.700 1.00 90.45 A C -ATOM 5221 O ALA B1057 -50.243 -7.871 177.325 1.00 95.00 A O -ATOM 5222 CB ALA B1057 -49.065 -10.758 177.902 1.00100.57 A C -ATOM 5223 N LYS B1058 -48.400 -8.105 176.050 1.00 79.95 A N -ATOM 5224 CA LYS B1058 -48.206 -6.660 175.967 1.00 80.06 A C -ATOM 5225 C LYS B1058 -49.397 -5.991 175.297 1.00 87.90 A C -ATOM 5226 O LYS B1058 -49.859 -4.934 175.742 1.00 88.91 A O -ATOM 5227 CB LYS B1058 -46.921 -6.327 175.209 1.00 82.56 A C -ATOM 5228 CG LYS B1058 -46.729 -4.828 175.010 1.00 74.86 A C -ATOM 5229 CD LYS B1058 -45.545 -4.498 174.122 1.00 73.50 A C -ATOM 5230 CE LYS B1058 -45.463 -2.998 173.879 1.00 81.50 A C -ATOM 5231 NZ LYS B1058 -44.344 -2.630 172.971 1.00 92.36 A N -ATOM 5232 N ILE B1059 -49.911 -6.598 174.226 1.00 90.58 A N -ATOM 5233 CA ILE B1059 -51.114 -6.084 173.582 1.00 89.38 A C -ATOM 5234 C ILE B1059 -52.310 -6.213 174.515 1.00 81.10 A C -ATOM 5235 O ILE B1059 -53.148 -5.308 174.603 1.00 71.39 A O -ATOM 5236 CB ILE B1059 -51.349 -6.817 172.251 1.00 86.11 A C -ATOM 5237 CG1 ILE B1059 -50.033 -6.933 171.479 1.00 82.69 A C -ATOM 5238 CG2 ILE B1059 -52.401 -6.095 171.425 1.00 80.10 A C -ATOM 5239 CD1 ILE B1059 -49.962 -8.135 170.568 1.00 93.06 A C -ATOM 5240 N ASN B1060 -52.405 -7.338 175.228 1.00 77.99 A N -ATOM 5241 CA ASN B1060 -53.488 -7.525 176.187 1.00 71.40 A C -ATOM 5242 C ASN B1060 -53.402 -6.499 177.310 1.00 80.65 A C -ATOM 5243 O ASN B1060 -54.404 -5.875 177.677 1.00 78.59 A O -ATOM 5244 CB ASN B1060 -53.442 -8.951 176.744 1.00 73.77 A C -ATOM 5245 CG ASN B1060 -54.660 -9.301 177.585 1.00 84.45 A C -ATOM 5246 ND2 ASN B1060 -55.185 -10.499 177.377 1.00 87.03 A N -ATOM 5247 OD1 ASN B1060 -55.120 -8.511 178.409 1.00 85.48 A O -ATOM 5248 N VAL B1061 -52.204 -6.307 177.866 1.00 90.79 A N -ATOM 5249 CA VAL B1061 -52.041 -5.366 178.970 1.00 92.35 A C -ATOM 5250 C VAL B1061 -52.243 -3.933 178.489 1.00 89.62 A C -ATOM 5251 O VAL B1061 -52.843 -3.110 179.191 1.00 88.22 A O -ATOM 5252 CB VAL B1061 -50.665 -5.561 179.635 1.00 77.63 A C -ATOM 5253 CG1 VAL B1061 -50.391 -4.452 180.633 1.00 79.75 A C -ATOM 5254 CG2 VAL B1061 -50.601 -6.916 180.325 1.00 74.79 A C -ATOM 5255 N LEU B1062 -51.761 -3.614 177.283 1.00 89.17 A N -ATOM 5256 CA LEU B1062 -51.938 -2.265 176.753 1.00 85.95 A C -ATOM 5257 C LEU B1062 -53.409 -1.930 176.548 1.00 84.63 A C -ATOM 5258 O LEU B1062 -53.797 -0.759 176.636 1.00 78.18 A O -ATOM 5259 CB LEU B1062 -51.169 -2.106 175.441 1.00 82.07 A C -ATOM 5260 CG LEU B1062 -49.835 -1.357 175.508 1.00 89.04 A C -ATOM 5261 CD1 LEU B1062 -48.966 -1.888 176.637 1.00 91.84 A C -ATOM 5262 CD2 LEU B1062 -49.102 -1.452 174.179 1.00 93.52 A C -ATOM 5263 N LEU B1063 -54.240 -2.937 176.271 1.00 83.30 A N -ATOM 5264 CA LEU B1063 -55.679 -2.711 176.178 1.00 74.03 A C -ATOM 5265 C LEU B1063 -56.250 -2.274 177.521 1.00 83.66 A C -ATOM 5266 O LEU B1063 -56.815 -1.182 177.649 1.00 85.15 A O -ATOM 5267 CB LEU B1063 -56.383 -3.979 175.694 1.00 68.98 A C -ATOM 5268 CG LEU B1063 -57.120 -3.916 174.358 1.00 82.11 A C -ATOM 5269 CD1 LEU B1063 -57.860 -5.220 174.121 1.00 83.24 A C -ATOM 5270 CD2 LEU B1063 -58.079 -2.738 174.322 1.00 77.30 A C -ATOM 5271 N GLN B1064 -56.106 -3.127 178.539 1.00 85.71 A N -ATOM 5272 CA GLN B1064 -56.697 -2.843 179.841 1.00 77.47 A C -ATOM 5273 C GLN B1064 -56.100 -1.593 180.472 1.00 81.73 A C -ATOM 5274 O GLN B1064 -56.786 -0.888 181.220 1.00 84.80 A O -ATOM 5275 CB GLN B1064 -56.518 -4.048 180.762 1.00 74.89 A C -ATOM 5276 CG GLN B1064 -56.675 -5.387 180.062 1.00 74.76 A C -ATOM 5277 CD GLN B1064 -56.496 -6.562 181.002 1.00 83.52 A C -ATOM 5278 NE2 GLN B1064 -55.985 -7.668 180.476 1.00 79.89 A N -ATOM 5279 OE1 GLN B1064 -56.814 -6.476 182.188 1.00 84.35 A O -ATOM 5280 N ALA B1065 -54.828 -1.303 180.188 1.00 81.26 A N -ATOM 5281 CA ALA B1065 -54.241 -0.052 180.655 1.00 79.71 A C -ATOM 5282 C ALA B1065 -54.907 1.146 179.990 1.00 87.63 A C -ATOM 5283 O ALA B1065 -55.088 2.194 180.621 1.00 89.98 A O -ATOM 5284 CB ALA B1065 -52.736 -0.046 180.392 1.00 83.36 A C -ATOM 5285 N PHE B1066 -55.284 1.006 178.717 1.00 91.06 A N -ATOM 5286 CA PHE B1066 -55.978 2.087 178.027 1.00 89.01 A C -ATOM 5287 C PHE B1066 -57.427 2.195 178.485 1.00 91.36 A C -ATOM 5288 O PHE B1066 -57.962 3.303 178.612 1.00 91.95 A O -ATOM 5289 CB PHE B1066 -55.906 1.871 176.515 1.00 88.30 A C -ATOM 5290 CG PHE B1066 -56.711 2.859 175.718 1.00 91.12 A C -ATOM 5291 CD1 PHE B1066 -56.197 4.109 175.419 1.00 92.25 A C -ATOM 5292 CD2 PHE B1066 -57.977 2.532 175.258 1.00 82.99 A C -ATOM 5293 CE1 PHE B1066 -56.933 5.018 174.683 1.00 94.37 A C -ATOM 5294 CE2 PHE B1066 -58.718 3.437 174.523 1.00 77.78 A C -ATOM 5295 CZ PHE B1066 -58.195 4.682 174.235 1.00 89.48 A C -ATOM 5296 N ILE B1067 -58.078 1.057 178.732 1.00 88.27 A N -ATOM 5297 CA ILE B1067 -59.466 1.077 179.184 1.00 89.79 A C -ATOM 5298 C ILE B1067 -59.567 1.713 180.564 1.00 94.88 A C -ATOM 5299 O ILE B1067 -60.425 2.569 180.812 1.00 97.98 A O -ATOM 5300 CB ILE B1067 -60.055 -0.346 179.175 1.00 83.58 A C -ATOM 5301 CG1 ILE B1067 -60.023 -0.930 177.762 1.00 77.79 A C -ATOM 5302 CG2 ILE B1067 -61.476 -0.338 179.717 1.00 83.80 A C -ATOM 5303 CD1 ILE B1067 -60.595 -2.329 177.668 1.00 72.39 A C -ATOM 5304 N SER B1068 -58.688 1.313 181.481 1.00 92.08 A N -ATOM 5305 CA SER B1068 -58.686 1.854 182.833 1.00 90.68 A C -ATOM 5306 C SER B1068 -58.025 3.223 182.926 1.00 93.02 A C -ATOM 5307 O SER B1068 -57.913 3.760 184.034 1.00100.31 A O -ATOM 5308 CB SER B1068 -57.991 0.879 183.786 1.00 83.69 A C -ATOM 5309 OG SER B1068 -58.463 -0.443 183.598 1.00 88.48 A O -ATOM 5310 N GLN B1069 -57.588 3.791 181.799 1.00 94.35 A N -ATOM 5311 CA GLN B1069 -56.966 5.116 181.756 1.00 99.82 A C -ATOM 5312 C GLN B1069 -55.749 5.191 182.677 1.00100.27 A C -ATOM 5313 O GLN B1069 -55.584 6.130 183.459 1.00 91.47 A O -ATOM 5314 CB GLN B1069 -57.981 6.212 182.092 1.00 95.70 A C -ATOM 5315 CG GLN B1069 -59.180 6.251 181.158 1.00 95.03 A C -ATOM 5316 CD GLN B1069 -59.818 7.624 181.085 1.00105.73 A C -ATOM 5317 NE2 GLN B1069 -61.048 7.679 180.588 1.00 96.58 A N -ATOM 5318 OE1 GLN B1069 -59.211 8.624 181.470 1.00112.46 A O -ATOM 5319 N LEU B1070 -54.887 4.183 182.576 1.00 99.94 A N -ATOM 5320 CA LEU B1070 -53.653 4.149 183.351 1.00 89.00 A C -ATOM 5321 C LEU B1070 -52.607 5.033 182.683 1.00101.82 A C -ATOM 5322 O LEU B1070 -52.208 4.779 181.541 1.00 95.38 A O -ATOM 5323 CB LEU B1070 -53.145 2.714 183.485 1.00 86.45 A C -ATOM 5324 CG LEU B1070 -53.497 1.958 184.770 1.00 84.07 A C -ATOM 5325 CD1 LEU B1070 -54.951 2.168 185.157 1.00 96.23 A C -ATOM 5326 CD2 LEU B1070 -53.198 0.476 184.613 1.00 86.15 A C -ATOM 5327 N LYS B1071 -52.171 6.072 183.392 1.00114.84 A N -ATOM 5328 CA LYS B1071 -51.138 6.958 182.873 1.00112.90 A C -ATOM 5329 C LYS B1071 -49.815 6.212 182.759 1.00106.66 A C -ATOM 5330 O LYS B1071 -49.366 5.568 183.712 1.00109.09 A O -ATOM 5331 CB LYS B1071 -50.985 8.177 183.781 1.00120.26 A C -ATOM 5332 CG LYS B1071 -49.747 9.018 183.501 1.00121.88 A C -ATOM 5333 CD LYS B1071 -49.975 9.998 182.361 1.00125.44 A C -ATOM 5334 CE LYS B1071 -48.793 10.943 182.209 1.00128.98 A C -ATOM 5335 NZ LYS B1071 -49.066 12.033 181.232 1.00131.73 A N -ATOM 5336 N LEU B1072 -49.193 6.296 181.589 1.00 99.74 A N -ATOM 5337 CA LEU B1072 -47.919 5.645 181.330 1.00104.50 A C -ATOM 5338 C LEU B1072 -46.780 6.657 181.401 1.00114.76 A C -ATOM 5339 O LEU B1072 -46.973 7.862 181.226 1.00111.30 A O -ATOM 5340 CB LEU B1072 -47.930 4.956 179.962 1.00110.29 A C -ATOM 5341 CG LEU B1072 -48.258 3.461 179.932 1.00109.38 A C -ATOM 5342 CD1 LEU B1072 -49.433 3.130 180.841 1.00103.67 A C -ATOM 5343 CD2 LEU B1072 -48.543 3.011 178.509 1.00104.49 A C -ATOM 5344 N GLU B1073 -45.579 6.144 181.665 1.00113.42 A N -ATOM 5345 CA GLU B1073 -44.386 6.971 181.787 1.00115.25 A C -ATOM 5346 C GLU B1073 -43.426 6.759 180.624 1.00117.64 A C -ATOM 5347 O GLU B1073 -43.106 7.710 179.904 1.00114.75 A O -ATOM 5348 CB GLU B1073 -43.683 6.686 183.122 1.00114.27 A C -ATOM 5349 CG GLU B1073 -42.770 7.806 183.591 1.00118.94 A C -ATOM 5350 CD GLU B1073 -43.519 9.100 183.842 1.00124.03 A C -ATOM 5351 OE1 GLU B1073 -43.032 10.165 183.407 1.00128.20 A O -ATOM 5352 OE2 GLU B1073 -44.595 9.053 184.474 1.00119.59 A O -ATOM 5353 N GLY B1074 -42.954 5.531 180.421 1.00119.69 A N -ATOM 5354 CA GLY B1074 -42.051 5.235 179.326 1.00122.33 A C -ATOM 5355 C GLY B1074 -42.687 5.447 177.968 1.00119.05 A C -ATOM 5356 O GLY B1074 -43.733 4.866 177.665 1.00118.50 A O -ATOM 5357 N PHE B1075 -42.057 6.280 177.138 1.00116.85 A N -ATOM 5358 CA PHE B1075 -42.621 6.626 175.840 1.00113.43 A C -ATOM 5359 C PHE B1075 -42.552 5.481 174.838 1.00122.10 A C -ATOM 5360 O PHE B1075 -43.148 5.590 173.761 1.00118.28 A O -ATOM 5361 CB PHE B1075 -41.912 7.861 175.282 1.00118.85 A C -ATOM 5362 CG PHE B1075 -41.996 9.059 176.185 1.00126.12 A C -ATOM 5363 CD1 PHE B1075 -41.026 9.288 177.147 1.00134.27 A C -ATOM 5364 CD2 PHE B1075 -43.053 9.947 176.082 1.00130.08 A C -ATOM 5365 CE1 PHE B1075 -41.105 10.385 177.984 1.00139.81 A C -ATOM 5366 CE2 PHE B1075 -43.137 11.046 176.915 1.00140.57 A C -ATOM 5367 CZ PHE B1075 -42.163 11.263 177.869 1.00146.10 A C -ATOM 5368 N ALA B1076 -41.846 4.395 175.160 1.00126.40 A N -ATOM 5369 CA ALA B1076 -41.860 3.220 174.298 1.00128.37 A C -ATOM 5370 C ALA B1076 -43.214 2.524 174.303 1.00124.46 A C -ATOM 5371 O ALA B1076 -43.534 1.807 173.348 1.00114.94 A O -ATOM 5372 CB ALA B1076 -40.766 2.239 174.723 1.00121.22 A C -ATOM 5373 N LEU B1077 -44.012 2.719 175.354 1.00120.35 A N -ATOM 5374 CA LEU B1077 -45.348 2.145 175.440 1.00102.68 A C -ATOM 5375 C LEU B1077 -46.447 3.116 175.038 1.00101.94 A C -ATOM 5376 O LEU B1077 -47.543 2.670 174.681 1.00105.34 A O -ATOM 5377 CB LEU B1077 -45.621 1.647 176.865 1.00104.19 A C -ATOM 5378 CG LEU B1077 -45.369 0.171 177.176 1.00103.12 A C -ATOM 5379 CD1 LEU B1077 -44.096 -0.317 176.516 1.00 98.45 A C -ATOM 5380 CD2 LEU B1077 -45.307 -0.044 178.680 1.00104.13 A C -ATOM 5381 N MET B1078 -46.185 4.424 175.092 1.00106.96 A N -ATOM 5382 CA MET B1078 -47.199 5.400 174.707 1.00110.46 A C -ATOM 5383 C MET B1078 -47.510 5.306 173.218 1.00108.08 A C -ATOM 5384 O MET B1078 -48.680 5.295 172.816 1.00101.62 A O -ATOM 5385 CB MET B1078 -46.734 6.809 175.075 1.00113.48 A C -ATOM 5386 CG MET B1078 -47.773 7.894 174.840 1.00120.65 A C -ATOM 5387 SD MET B1078 -49.228 7.710 175.891 1.00170.31 A S -ATOM 5388 CE MET B1078 -50.476 7.280 174.681 1.00108.10 A C -ATOM 5389 N ALA B1079 -46.472 5.233 172.382 1.00109.63 A N -ATOM 5390 CA ALA B1079 -46.680 5.100 170.946 1.00 97.21 A C -ATOM 5391 C ALA B1079 -47.225 3.731 170.565 1.00 92.57 A C -ATOM 5392 O ALA B1079 -47.860 3.603 169.513 1.00102.55 A O -ATOM 5393 CB ALA B1079 -45.374 5.367 170.197 1.00 93.97 A C -ATOM 5394 N ASP B1080 -46.996 2.710 171.393 1.00 92.22 A N -ATOM 5395 CA ASP B1080 -47.499 1.376 171.087 1.00 92.91 A C -ATOM 5396 C ASP B1080 -48.938 1.182 171.547 1.00 91.55 A C -ATOM 5397 O ASP B1080 -49.681 0.413 170.928 1.00 91.81 A O -ATOM 5398 CB ASP B1080 -46.602 0.314 171.724 1.00 97.24 A C -ATOM 5399 CG ASP B1080 -45.625 -0.288 170.737 1.00 97.11 A C -ATOM 5400 OD1 ASP B1080 -45.588 0.175 169.579 1.00 97.64 A O -ATOM 5401 OD2 ASP B1080 -44.894 -1.227 171.117 1.00103.38 A O -ATOM 5402 N MET B1081 -49.349 1.860 172.622 1.00 95.90 A N -ATOM 5403 CA MET B1081 -50.715 1.700 173.106 1.00 89.77 A C -ATOM 5404 C MET B1081 -51.724 2.346 172.165 1.00 95.07 A C -ATOM 5405 O MET B1081 -52.834 1.829 172.002 1.00 95.40 A O -ATOM 5406 CB MET B1081 -50.849 2.282 174.514 1.00 90.65 A C -ATOM 5407 CG MET B1081 -52.217 2.065 175.143 1.00 87.56 A C -ATOM 5408 SD MET B1081 -52.315 2.655 176.842 1.00 78.81 A S -ATOM 5409 CE MET B1081 -51.859 4.373 176.630 1.00 95.64 A C -ATOM 5410 N VAL B1082 -51.358 3.465 171.536 1.00 94.92 A N -ATOM 5411 CA VAL B1082 -52.266 4.127 170.603 1.00 86.52 A C -ATOM 5412 C VAL B1082 -52.588 3.208 169.430 1.00 90.71 A C -ATOM 5413 O VAL B1082 -53.728 3.165 168.949 1.00 94.20 A O -ATOM 5414 CB VAL B1082 -51.661 5.464 170.132 1.00 86.79 A C -ATOM 5415 CG1 VAL B1082 -52.434 6.021 168.947 1.00 97.87 A C -ATOM 5416 CG2 VAL B1082 -51.639 6.466 171.274 1.00 88.44 A C -ATOM 5417 N TYR B1083 -51.598 2.443 168.968 1.00 89.30 A N -ATOM 5418 CA TYR B1083 -51.801 1.589 167.802 1.00 83.57 A C -ATOM 5419 C TYR B1083 -52.684 0.387 168.118 1.00 92.78 A C -ATOM 5420 O TYR B1083 -53.403 -0.096 167.236 1.00101.99 A O -ATOM 5421 CB TYR B1083 -50.450 1.128 167.254 1.00 85.38 A C -ATOM 5422 CG TYR B1083 -50.548 0.129 166.124 1.00 85.88 A C -ATOM 5423 CD1 TYR B1083 -50.816 0.543 164.826 1.00 93.91 A C -ATOM 5424 CD2 TYR B1083 -50.363 -1.228 166.353 1.00 89.67 A C -ATOM 5425 CE1 TYR B1083 -50.904 -0.366 163.790 1.00 94.79 A C -ATOM 5426 CE2 TYR B1083 -50.447 -2.144 165.323 1.00 93.10 A C -ATOM 5427 CZ TYR B1083 -50.718 -1.709 164.044 1.00 91.26 A C -ATOM 5428 OH TYR B1083 -50.804 -2.619 163.016 1.00 98.55 A O -ATOM 5429 N VAL B1084 -52.652 -0.107 169.355 1.00 88.66 A N -ATOM 5430 CA VAL B1084 -53.410 -1.300 169.718 1.00 86.53 A C -ATOM 5431 C VAL B1084 -54.753 -0.906 170.318 1.00 91.63 A C -ATOM 5432 O VAL B1084 -55.435 -1.733 170.933 1.00101.42 A O -ATOM 5433 CB VAL B1084 -52.619 -2.192 170.692 1.00 72.12 A C -ATOM 5434 CG1 VAL B1084 -51.332 -2.673 170.044 1.00 91.52 A C -ATOM 5435 CG2 VAL B1084 -52.330 -1.442 171.981 1.00 88.36 A C -ATOM 5436 N THR B1085 -55.145 0.356 170.145 1.00 87.91 A N -ATOM 5437 CA THR B1085 -56.416 0.826 170.683 1.00 87.53 A C -ATOM 5438 C THR B1085 -57.258 1.525 169.623 1.00 89.37 A C -ATOM 5439 O THR B1085 -58.489 1.428 169.645 1.00 74.58 A O -ATOM 5440 CB THR B1085 -56.184 1.757 171.872 1.00 86.77 A C -ATOM 5441 CG2 THR B1085 -55.655 0.969 173.058 1.00 82.72 A C -ATOM 5442 OG1 THR B1085 -55.244 2.775 171.508 1.00 92.77 A O -ATOM 5443 N GLN B1086 -56.611 2.241 168.699 1.00 94.81 A N -ATOM 5444 CA GLN B1086 -57.353 2.837 167.592 1.00 82.68 A C -ATOM 5445 C GLN B1086 -57.958 1.769 166.691 1.00 81.13 A C -ATOM 5446 O GLN B1086 -59.049 1.966 166.144 1.00 87.16 A O -ATOM 5447 CB GLN B1086 -56.449 3.766 166.785 1.00 74.95 A C -ATOM 5448 CG GLN B1086 -56.079 5.050 167.507 1.00 86.28 A C -ATOM 5449 CD GLN B1086 -55.146 5.927 166.697 1.00100.15 A C -ATOM 5450 NE2 GLN B1086 -55.182 7.229 166.957 1.00102.29 A N -ATOM 5451 OE1 GLN B1086 -54.399 5.440 165.847 1.00 93.22 A O -ATOM 5452 N SER B1087 -57.272 0.639 166.528 1.00 75.68 A N -ATOM 5453 CA SER B1087 -57.834 -0.497 165.814 1.00 81.00 A C -ATOM 5454 C SER B1087 -58.684 -1.387 166.709 1.00 80.81 A C -ATOM 5455 O SER B1087 -59.413 -2.239 166.191 1.00 78.18 A O -ATOM 5456 CB SER B1087 -56.715 -1.326 165.178 1.00 80.87 A C -ATOM 5457 OG SER B1087 -55.948 -0.544 164.279 1.00 81.90 A O -ATOM 5458 N ALA B1088 -58.610 -1.208 168.031 1.00 89.72 A N -ATOM 5459 CA ALA B1088 -59.401 -2.029 168.940 1.00 84.65 A C -ATOM 5460 C ALA B1088 -60.893 -1.790 168.765 1.00 74.48 A C -ATOM 5461 O ALA B1088 -61.697 -2.695 169.016 1.00 73.16 A O -ATOM 5462 CB ALA B1088 -58.990 -1.758 170.387 1.00 77.34 A C -ATOM 5463 N GLY B1089 -61.283 -0.587 168.340 1.00 74.39 A N -ATOM 5464 CA GLY B1089 -62.693 -0.323 168.105 1.00 79.38 A C -ATOM 5465 C GLY B1089 -63.254 -1.161 166.974 1.00 78.61 A C -ATOM 5466 O GLY B1089 -64.305 -1.791 167.112 1.00 69.70 A O -ATOM 5467 N ARG B1090 -62.553 -1.188 165.838 1.00 83.29 A N -ATOM 5468 CA ARG B1090 -63.031 -1.960 164.695 1.00 72.77 A C -ATOM 5469 C ARG B1090 -62.836 -3.455 164.913 1.00 69.43 A C -ATOM 5470 O ARG B1090 -63.697 -4.259 164.535 1.00 69.57 A O -ATOM 5471 CB ARG B1090 -62.316 -1.513 163.420 1.00 80.37 A C -ATOM 5472 CG ARG B1090 -62.296 -0.011 163.199 1.00 86.78 A C -ATOM 5473 CD ARG B1090 -61.688 0.326 161.846 1.00 85.42 A C -ATOM 5474 NE ARG B1090 -60.516 -0.497 161.560 1.00 82.95 A N -ATOM 5475 CZ ARG B1090 -59.280 -0.201 161.950 1.00 81.63 A C -ATOM 5476 NH1 ARG B1090 -58.275 -1.010 161.645 1.00 74.47 A N -ATOM 5477 NH2 ARG B1090 -59.049 0.904 162.646 1.00 79.36 A N -ATOM 5478 N LEU B1091 -61.710 -3.847 165.514 1.00 69.49 A N -ATOM 5479 CA LEU B1091 -61.420 -5.266 165.700 1.00 68.90 A C -ATOM 5480 C LEU B1091 -62.438 -5.920 166.626 1.00 77.19 A C -ATOM 5481 O LEU B1091 -62.958 -7.002 166.330 1.00 79.75 A O -ATOM 5482 CB LEU B1091 -60.002 -5.445 166.243 1.00 68.84 A C -ATOM 5483 CG LEU B1091 -58.863 -5.309 165.231 1.00 70.74 A C -ATOM 5484 CD1 LEU B1091 -57.515 -5.371 165.928 1.00 80.83 A C -ATOM 5485 CD2 LEU B1091 -58.965 -6.387 164.167 1.00 69.61 A C -ATOM 5486 N MET B1092 -62.737 -5.276 167.757 1.00 75.82 A N -ATOM 5487 CA MET B1092 -63.712 -5.842 168.682 1.00 71.19 A C -ATOM 5488 C MET B1092 -65.129 -5.741 168.132 1.00 69.79 A C -ATOM 5489 O MET B1092 -65.967 -6.603 168.421 1.00 72.02 A O -ATOM 5490 CB MET B1092 -63.610 -5.151 170.042 1.00 77.26 A C -ATOM 5491 CG MET B1092 -64.333 -5.875 171.168 1.00 63.53 A C -ATOM 5492 SD MET B1092 -63.839 -7.604 171.329 1.00 69.23 A S -ATOM 5493 CE MET B1092 -62.056 -7.457 171.429 1.00 72.16 A C -ATOM 5494 N ARG B1093 -65.415 -4.704 167.340 1.00 73.55 A N -ATOM 5495 CA ARG B1093 -66.726 -4.605 166.708 1.00 74.45 A C -ATOM 5496 C ARG B1093 -66.919 -5.690 165.658 1.00 72.63 A C -ATOM 5497 O ARG B1093 -68.046 -6.152 165.445 1.00 70.74 A O -ATOM 5498 CB ARG B1093 -66.908 -3.223 166.082 1.00 67.53 A C -ATOM 5499 CG ARG B1093 -68.351 -2.768 166.012 1.00 76.89 A C -ATOM 5500 CD ARG B1093 -68.876 -2.419 167.393 1.00 72.97 A C -ATOM 5501 NE ARG B1093 -70.330 -2.302 167.409 1.00 88.38 A N -ATOM 5502 CZ ARG B1093 -71.027 -1.808 168.426 1.00 86.60 A C -ATOM 5503 NH1 ARG B1093 -72.348 -1.742 168.353 1.00 90.18 A N -ATOM 5504 NH2 ARG B1093 -70.405 -1.378 169.515 1.00 91.07 A N -ATOM 5505 N ALA B1094 -65.839 -6.106 164.993 1.00 71.38 A N -ATOM 5506 CA ALA B1094 -65.934 -7.216 164.052 1.00 72.37 A C -ATOM 5507 C ALA B1094 -66.199 -8.528 164.778 1.00 71.83 A C -ATOM 5508 O ALA B1094 -67.024 -9.334 164.334 1.00 71.99 A O -ATOM 5509 CB ALA B1094 -64.657 -7.309 163.217 1.00 68.84 A C -ATOM 5510 N ILE B1095 -65.508 -8.758 165.899 1.00 75.12 A N -ATOM 5511 CA ILE B1095 -65.770 -9.945 166.710 1.00 78.66 A C -ATOM 5512 C ILE B1095 -67.199 -9.932 167.229 1.00 77.62 A C -ATOM 5513 O ILE B1095 -67.824 -10.988 167.383 1.00 76.61 A O -ATOM 5514 CB ILE B1095 -64.752 -10.038 167.864 1.00 78.20 A C -ATOM 5515 CG1 ILE B1095 -63.324 -10.003 167.322 1.00 72.26 A C -ATOM 5516 CG2 ILE B1095 -64.970 -11.304 168.673 1.00 81.73 A C -ATOM 5517 CD1 ILE B1095 -62.264 -9.958 168.399 1.00 68.98 A C -ATOM 5518 N PHE B1096 -67.742 -8.744 167.501 1.00 72.51 A N -ATOM 5519 CA PHE B1096 -69.123 -8.645 167.959 1.00 73.42 A C -ATOM 5520 C PHE B1096 -70.093 -9.118 166.882 1.00 79.44 A C -ATOM 5521 O PHE B1096 -70.989 -9.925 167.150 1.00 81.82 A O -ATOM 5522 CB PHE B1096 -69.432 -7.206 168.374 1.00 75.94 A C -ATOM 5523 CG PHE B1096 -70.898 -6.920 168.526 1.00 70.67 A C -ATOM 5524 CD1 PHE B1096 -71.663 -7.621 169.444 1.00 66.58 A C -ATOM 5525 CD2 PHE B1096 -71.510 -5.948 167.753 1.00 71.62 A C -ATOM 5526 CE1 PHE B1096 -73.013 -7.359 169.585 1.00 66.20 A C -ATOM 5527 CE2 PHE B1096 -72.859 -5.681 167.891 1.00 83.53 A C -ATOM 5528 CZ PHE B1096 -73.611 -6.388 168.808 1.00 71.07 A C -ATOM 5529 N GLU B1097 -69.921 -8.629 165.651 1.00 83.72 A N -ATOM 5530 CA GLU B1097 -70.820 -9.018 164.568 1.00 74.56 A C -ATOM 5531 C GLU B1097 -70.638 -10.483 164.191 1.00 74.43 A C -ATOM 5532 O GLU B1097 -71.609 -11.162 163.838 1.00 81.29 A O -ATOM 5533 CB GLU B1097 -70.597 -8.119 163.352 1.00 70.12 A C -ATOM 5534 CG GLU B1097 -70.827 -6.642 163.619 1.00 78.24 A C -ATOM 5535 CD GLU B1097 -72.268 -6.228 163.402 1.00 85.25 A C -ATOM 5536 OE1 GLU B1097 -73.057 -7.057 162.902 1.00 91.57 A O -ATOM 5537 OE2 GLU B1097 -72.611 -5.072 163.729 1.00 84.58 A O -ATOM 5538 N ILE B1098 -69.401 -10.984 164.251 1.00 63.57 A N -ATOM 5539 CA ILE B1098 -69.156 -12.398 163.976 1.00 69.03 A C -ATOM 5540 C ILE B1098 -69.916 -13.270 164.966 1.00 78.42 A C -ATOM 5541 O ILE B1098 -70.530 -14.277 164.590 1.00 80.70 A O -ATOM 5542 CB ILE B1098 -67.645 -12.697 164.006 1.00 71.75 A C -ATOM 5543 CG1 ILE B1098 -66.959 -12.147 162.754 1.00 72.17 A C -ATOM 5544 CG2 ILE B1098 -67.393 -14.194 164.138 1.00 62.64 A C -ATOM 5545 CD1 ILE B1098 -65.488 -12.492 162.661 1.00 76.25 A C -ATOM 5546 N VAL B1099 -69.902 -12.887 166.242 1.00 86.51 A N -ATOM 5547 CA VAL B1099 -70.546 -13.690 167.274 1.00 78.58 A C -ATOM 5548 C VAL B1099 -72.050 -13.440 167.303 1.00 82.67 A C -ATOM 5549 O VAL B1099 -72.840 -14.369 167.504 1.00 91.35 A O -ATOM 5550 CB VAL B1099 -69.888 -13.403 168.635 1.00 73.04 A C -ATOM 5551 CG1 VAL B1099 -70.693 -14.015 169.760 1.00 85.21 A C -ATOM 5552 CG2 VAL B1099 -68.463 -13.931 168.647 1.00 81.42 A C -ATOM 5553 N LEU B1100 -72.470 -12.189 167.096 1.00 78.13 A N -ATOM 5554 CA LEU B1100 -73.895 -11.871 167.115 1.00 67.17 A C -ATOM 5555 C LEU B1100 -74.641 -12.617 166.015 1.00 76.84 A C -ATOM 5556 O LEU B1100 -75.703 -13.202 166.256 1.00 82.25 A O -ATOM 5557 CB LEU B1100 -74.099 -10.363 166.971 1.00 61.00 A C -ATOM 5558 CG LEU B1100 -75.530 -9.887 166.716 1.00 59.21 A C -ATOM 5559 CD1 LEU B1100 -76.445 -10.281 167.865 1.00 72.00 A C -ATOM 5560 CD2 LEU B1100 -75.565 -8.384 166.487 1.00 61.45 A C -ATOM 5561 N ASN B1101 -74.094 -12.610 164.798 1.00 90.62 A N -ATOM 5562 CA ASN B1101 -74.770 -13.251 163.677 1.00 94.06 A C -ATOM 5563 C ASN B1101 -74.772 -14.770 163.790 1.00 91.79 A C -ATOM 5564 O ASN B1101 -75.591 -15.425 163.137 1.00 92.98 A O -ATOM 5565 CB ASN B1101 -74.122 -12.824 162.359 1.00 92.51 A C -ATOM 5566 CG ASN B1101 -75.140 -12.594 161.260 1.00112.33 A C -ATOM 5567 ND2 ASN B1101 -75.345 -13.604 160.422 1.00112.07 A N -ATOM 5568 OD1 ASN B1101 -75.737 -11.521 161.165 1.00111.24 A O -ATOM 5569 N ARG B1102 -73.880 -15.344 164.597 1.00 86.06 A N -ATOM 5570 CA ARG B1102 -73.874 -16.781 164.835 1.00 84.68 A C -ATOM 5571 C ARG B1102 -74.795 -17.199 165.972 1.00 89.71 A C -ATOM 5572 O ARG B1102 -75.018 -18.401 166.156 1.00 95.43 A O -ATOM 5573 CB ARG B1102 -72.449 -17.267 165.126 1.00 82.38 A C -ATOM 5574 CG ARG B1102 -71.531 -17.259 163.915 1.00 81.10 A C -ATOM 5575 CD ARG B1102 -70.140 -17.761 164.269 1.00 71.99 A C -ATOM 5576 NE ARG B1102 -69.245 -17.746 163.115 1.00 86.29 A N -ATOM 5577 CZ ARG B1102 -67.972 -18.126 163.151 1.00 92.69 A C -ATOM 5578 NH1 ARG B1102 -67.436 -18.554 164.285 1.00 95.85 A N -ATOM 5579 NH2 ARG B1102 -67.233 -18.079 162.051 1.00 88.30 A N -ATOM 5580 N GLY B1103 -75.329 -16.249 166.734 1.00 84.81 A N -ATOM 5581 CA GLY B1103 -76.267 -16.577 167.789 1.00 85.70 A C -ATOM 5582 C GLY B1103 -75.645 -17.056 169.079 1.00 90.55 A C -ATOM 5583 O GLY B1103 -76.278 -17.820 169.815 1.00101.20 A O -ATOM 5584 N TRP B1104 -74.418 -16.634 169.380 1.00 81.45 A N -ATOM 5585 CA TRP B1104 -73.757 -16.995 170.634 1.00 82.70 A C -ATOM 5586 C TRP B1104 -74.090 -15.915 171.654 1.00 89.40 A C -ATOM 5587 O TRP B1104 -73.411 -14.893 171.751 1.00 84.62 A O -ATOM 5588 CB TRP B1104 -72.254 -17.139 170.435 1.00 85.36 A C -ATOM 5589 CG TRP B1104 -71.867 -18.176 169.430 1.00 81.15 A C -ATOM 5590 CD1 TRP B1104 -72.660 -19.162 168.920 1.00 81.54 A C -ATOM 5591 CD2 TRP B1104 -70.587 -18.327 168.806 1.00 81.74 A C -ATOM 5592 CE2 TRP B1104 -70.676 -19.428 167.931 1.00 84.11 A C -ATOM 5593 CE3 TRP B1104 -69.373 -17.640 168.904 1.00 82.84 A C -ATOM 5594 NE1 TRP B1104 -71.952 -19.920 168.019 1.00 84.26 A N -ATOM 5595 CZ2 TRP B1104 -69.599 -19.857 167.160 1.00 84.07 A C -ATOM 5596 CZ3 TRP B1104 -68.305 -18.067 168.138 1.00 84.80 A C -ATOM 5597 CH2 TRP B1104 -68.424 -19.165 167.277 1.00 86.65 A C -ATOM 5598 N ALA B1105 -75.148 -16.155 172.433 1.00 88.92 A N -ATOM 5599 CA ALA B1105 -75.678 -15.118 173.315 1.00 82.43 A C -ATOM 5600 C ALA B1105 -74.660 -14.692 174.365 1.00 91.14 A C -ATOM 5601 O ALA B1105 -74.558 -13.503 174.692 1.00 88.49 A O -ATOM 5602 CB ALA B1105 -76.961 -15.608 173.985 1.00 86.62 A C -ATOM 5603 N GLN B1106 -73.898 -15.644 174.908 1.00 91.58 A N -ATOM 5604 CA GLN B1106 -72.956 -15.312 175.972 1.00 89.98 A C -ATOM 5605 C GLN B1106 -71.819 -14.441 175.452 1.00 84.85 A C -ATOM 5606 O GLN B1106 -71.553 -13.364 175.996 1.00 86.89 A O -ATOM 5607 CB GLN B1106 -72.413 -16.589 176.615 1.00 93.97 A C -ATOM 5608 CG GLN B1106 -73.432 -17.345 177.459 1.00 99.33 A C -ATOM 5609 CD GLN B1106 -73.786 -16.629 178.754 1.00 89.75 A C -ATOM 5610 NE2 GLN B1106 -74.689 -17.222 179.527 1.00103.76 A N -ATOM 5611 OE1 GLN B1106 -73.256 -15.559 179.056 1.00 87.52 A O -ATOM 5612 N LEU B1107 -71.138 -14.888 174.394 1.00 88.42 A N -ATOM 5613 CA LEU B1107 -70.037 -14.101 173.852 1.00 88.57 A C -ATOM 5614 C LEU B1107 -70.520 -12.832 173.160 1.00 79.27 A C -ATOM 5615 O LEU B1107 -69.751 -11.871 173.051 1.00 80.13 A O -ATOM 5616 CB LEU B1107 -69.204 -14.950 172.889 1.00 77.85 A C -ATOM 5617 CG LEU B1107 -67.869 -14.340 172.453 1.00 76.40 A C -ATOM 5618 CD1 LEU B1107 -67.091 -13.843 173.662 1.00 78.61 A C -ATOM 5619 CD2 LEU B1107 -67.043 -15.339 171.663 1.00 85.05 A C -ATOM 5620 N THR B1108 -71.773 -12.801 172.697 1.00 77.03 A N -ATOM 5621 CA THR B1108 -72.319 -11.564 172.148 1.00 77.26 A C -ATOM 5622 C THR B1108 -72.382 -10.479 173.214 1.00 82.11 A C -ATOM 5623 O THR B1108 -72.092 -9.309 172.940 1.00 84.25 A O -ATOM 5624 CB THR B1108 -73.708 -11.807 171.556 1.00 72.84 A C -ATOM 5625 CG2 THR B1108 -74.239 -10.544 170.894 1.00 64.79 A C -ATOM 5626 OG1 THR B1108 -73.638 -12.855 170.580 1.00 69.48 A O -ATOM 5627 N ASP B1109 -72.749 -10.851 174.442 1.00 86.18 A N -ATOM 5628 CA ASP B1109 -72.790 -9.877 175.527 1.00 90.15 A C -ATOM 5629 C ASP B1109 -71.386 -9.469 175.955 1.00 89.44 A C -ATOM 5630 O ASP B1109 -71.150 -8.305 176.301 1.00 91.34 A O -ATOM 5631 CB ASP B1109 -73.573 -10.443 176.711 1.00 85.51 A C -ATOM 5632 CG ASP B1109 -74.186 -9.360 177.575 1.00101.44 A C -ATOM 5633 OD1 ASP B1109 -74.305 -8.212 177.097 1.00 98.30 A O -ATOM 5634 OD2 ASP B1109 -74.549 -9.656 178.733 1.00111.72 A O -ATOM 5635 N LYS B1110 -70.440 -10.411 175.936 1.00 83.09 A N -ATOM 5636 CA LYS B1110 -69.063 -10.085 176.296 1.00 78.92 A C -ATOM 5637 C LYS B1110 -68.432 -9.160 175.264 1.00 82.69 A C -ATOM 5638 O LYS B1110 -67.823 -8.142 175.616 1.00 85.37 A O -ATOM 5639 CB LYS B1110 -68.237 -11.365 176.440 1.00 78.41 A C -ATOM 5640 CG LYS B1110 -68.825 -12.398 177.385 1.00 82.99 A C -ATOM 5641 CD LYS B1110 -68.015 -13.686 177.351 1.00 83.12 A C -ATOM 5642 CE LYS B1110 -68.735 -14.817 178.067 1.00 88.94 A C -ATOM 5643 NZ LYS B1110 -68.988 -14.500 179.499 1.00 80.02 A N -ATOM 5644 N THR B1111 -68.569 -9.498 173.980 1.00 81.74 A N -ATOM 5645 CA THR B1111 -67.936 -8.703 172.932 1.00 80.40 A C -ATOM 5646 C THR B1111 -68.588 -7.332 172.800 1.00 79.43 A C -ATOM 5647 O THR B1111 -67.904 -6.339 172.529 1.00 81.20 A O -ATOM 5648 CB THR B1111 -67.990 -9.450 171.600 1.00 77.85 A C -ATOM 5649 CG2 THR B1111 -67.059 -10.652 171.628 1.00 71.67 A C -ATOM 5650 OG1 THR B1111 -69.330 -9.894 171.354 1.00 83.56 A O -ATOM 5651 N LEU B1112 -69.908 -7.256 172.985 1.00 75.11 A N -ATOM 5652 CA LEU B1112 -70.584 -5.966 172.895 1.00 74.26 A C -ATOM 5653 C LEU B1112 -70.208 -5.065 174.065 1.00 76.04 A C -ATOM 5654 O LEU B1112 -70.054 -3.850 173.894 1.00 72.26 A O -ATOM 5655 CB LEU B1112 -72.097 -6.164 172.834 1.00 71.18 A C -ATOM 5656 CG LEU B1112 -72.934 -4.891 172.726 1.00 70.29 A C -ATOM 5657 CD1 LEU B1112 -72.586 -4.121 171.462 1.00 71.60 A C -ATOM 5658 CD2 LEU B1112 -74.411 -5.227 172.757 1.00 69.58 A C -ATOM 5659 N ASN B1113 -70.061 -5.642 175.259 1.00 78.93 A N -ATOM 5660 CA ASN B1113 -69.611 -4.861 176.408 1.00 82.17 A C -ATOM 5661 C ASN B1113 -68.211 -4.310 176.174 1.00 80.96 A C -ATOM 5662 O ASN B1113 -67.944 -3.130 176.428 1.00 76.10 A O -ATOM 5663 CB ASN B1113 -69.648 -5.719 177.673 1.00 82.84 A C -ATOM 5664 CG ASN B1113 -70.961 -5.601 178.419 1.00 89.21 A C -ATOM 5665 ND2 ASN B1113 -71.037 -6.235 179.583 1.00 93.92 A N -ATOM 5666 OD1 ASN B1113 -71.898 -4.953 177.954 1.00 92.45 A O -ATOM 5667 N LEU B1114 -67.302 -5.155 175.679 1.00 82.82 A N -ATOM 5668 CA LEU B1114 -65.936 -4.711 175.424 1.00 72.39 A C -ATOM 5669 C LEU B1114 -65.889 -3.635 174.347 1.00 74.47 A C -ATOM 5670 O LEU B1114 -64.974 -2.804 174.341 1.00 76.96 A O -ATOM 5671 CB LEU B1114 -65.064 -5.906 175.037 1.00 60.74 A C -ATOM 5672 CG LEU B1114 -63.555 -5.677 174.943 1.00 66.66 A C -ATOM 5673 CD1 LEU B1114 -63.064 -4.829 176.104 1.00 67.03 A C -ATOM 5674 CD2 LEU B1114 -62.827 -7.010 174.917 1.00 64.02 A C -ATOM 5675 N CYS B1115 -66.863 -3.627 173.434 1.00 79.08 A N -ATOM 5676 CA CYS B1115 -66.952 -2.540 172.465 1.00 76.43 A C -ATOM 5677 C CYS B1115 -67.306 -1.225 173.148 1.00 75.45 A C -ATOM 5678 O CYS B1115 -66.751 -0.173 172.811 1.00 73.99 A O -ATOM 5679 CB CYS B1115 -67.979 -2.877 171.385 1.00 76.66 A C -ATOM 5680 SG CYS B1115 -67.462 -4.173 170.237 1.00 82.39 A S -ATOM 5681 N LYS B1116 -68.228 -1.265 174.113 1.00 73.57 A N -ATOM 5682 CA LYS B1116 -68.565 -0.058 174.859 1.00 83.12 A C -ATOM 5683 C LYS B1116 -67.475 0.304 175.858 1.00 84.81 A C -ATOM 5684 O LYS B1116 -67.251 1.490 176.127 1.00 82.98 A O -ATOM 5685 CB LYS B1116 -69.895 -0.241 175.588 1.00 79.03 A C -ATOM 5686 CG LYS B1116 -70.998 -0.862 174.758 1.00 78.98 A C -ATOM 5687 CD LYS B1116 -72.116 -1.351 175.660 1.00 74.55 A C -ATOM 5688 CE LYS B1116 -73.237 -1.991 174.867 1.00 79.08 A C -ATOM 5689 NZ LYS B1116 -74.308 -2.517 175.758 1.00 86.20 A N -ATOM 5690 N MET B1117 -66.796 -0.699 176.422 1.00 79.74 A N -ATOM 5691 CA MET B1117 -65.747 -0.424 177.399 1.00 75.39 A C -ATOM 5692 C MET B1117 -64.568 0.297 176.758 1.00 79.92 A C -ATOM 5693 O MET B1117 -63.935 1.148 177.394 1.00 87.60 A O -ATOM 5694 CB MET B1117 -65.294 -1.726 178.062 1.00 79.99 A C -ATOM 5695 CG MET B1117 -66.314 -2.307 179.032 1.00 75.97 A C -ATOM 5696 SD MET B1117 -65.631 -3.540 180.158 1.00 82.36 A S -ATOM 5697 CE MET B1117 -65.264 -4.880 179.031 1.00 66.87 A C -ATOM 5698 N ILE B1118 -64.260 -0.023 175.500 1.00 71.94 A N -ATOM 5699 CA ILE B1118 -63.194 0.686 174.799 1.00 63.96 A C -ATOM 5700 C ILE B1118 -63.650 2.088 174.416 1.00 68.82 A C -ATOM 5701 O ILE B1118 -62.895 3.059 174.547 1.00 76.10 A O -ATOM 5702 CB ILE B1118 -62.735 -0.120 173.570 1.00 61.69 A C -ATOM 5703 CG1 ILE B1118 -62.103 -1.443 174.003 1.00 68.14 A C -ATOM 5704 CG2 ILE B1118 -61.756 0.689 172.732 1.00 61.66 A C -ATOM 5705 CD1 ILE B1118 -61.721 -2.344 172.849 1.00 60.11 A C -ATOM 5706 N ASP B1119 -64.893 2.219 173.945 1.00 74.75 A N -ATOM 5707 CA ASP B1119 -65.393 3.525 173.529 1.00 76.42 A C -ATOM 5708 C ASP B1119 -65.543 4.469 174.715 1.00 80.57 A C -ATOM 5709 O ASP B1119 -65.162 5.642 174.633 1.00 83.57 A O -ATOM 5710 CB ASP B1119 -66.727 3.367 172.800 1.00 80.41 A C -ATOM 5711 CG ASP B1119 -67.411 4.696 172.546 1.00 93.27 A C -ATOM 5712 OD1 ASP B1119 -66.880 5.498 171.749 1.00 91.29 A O -ATOM 5713 OD2 ASP B1119 -68.478 4.941 173.148 1.00 90.21 A O -ATOM 5714 N LYS B1120 -66.094 3.979 175.824 1.00 78.97 A N -ATOM 5715 CA LYS B1120 -66.300 4.805 177.006 1.00 84.07 A C -ATOM 5716 C LYS B1120 -65.095 4.831 177.938 1.00 89.43 A C -ATOM 5717 O LYS B1120 -65.107 5.592 178.912 1.00 87.86 A O -ATOM 5718 CB LYS B1120 -67.534 4.324 177.776 1.00 81.89 A C -ATOM 5719 CG LYS B1120 -68.852 4.695 177.116 1.00 77.71 A C -ATOM 5720 CD LYS B1120 -68.983 6.204 176.968 1.00 81.13 A C -ATOM 5721 CE LYS B1120 -70.346 6.595 176.420 1.00 64.49 A C -ATOM 5722 NZ LYS B1120 -70.581 6.034 175.062 1.00 82.88 A N -ATOM 5723 N ARG B1121 -64.066 4.029 177.661 1.00 86.38 A N -ATOM 5724 CA ARG B1121 -62.834 3.998 178.452 1.00 89.24 A C -ATOM 5725 C ARG B1121 -63.128 3.745 179.930 1.00 89.53 A C -ATOM 5726 O ARG B1121 -62.677 4.473 180.817 1.00 94.71 A O -ATOM 5727 CB ARG B1121 -62.027 5.284 178.263 1.00 96.57 A C -ATOM 5728 CG ARG B1121 -61.497 5.480 176.851 1.00 99.01 A C -ATOM 5729 CD ARG B1121 -60.257 6.359 176.845 1.00 97.27 A C -ATOM 5730 NE ARG B1121 -59.151 5.743 177.574 1.00 90.69 A N -ATOM 5731 CZ ARG B1121 -57.933 6.266 177.665 1.00 92.05 A C -ATOM 5732 NH1 ARG B1121 -56.989 5.635 178.350 1.00 96.13 A N -ATOM 5733 NH2 ARG B1121 -57.657 7.419 177.071 1.00 88.30 A N -ATOM 5734 N MET B1122 -63.896 2.691 180.189 1.00 86.00 A N -ATOM 5735 CA MET B1122 -64.219 2.286 181.549 1.00 84.30 A C -ATOM 5736 C MET B1122 -64.569 0.806 181.534 1.00 85.03 A C -ATOM 5737 O MET B1122 -64.643 0.176 180.478 1.00 93.16 A O -ATOM 5738 CB MET B1122 -65.367 3.119 182.128 1.00 80.87 A C -ATOM 5739 CG MET B1122 -66.577 3.223 181.218 1.00 83.27 A C -ATOM 5740 SD MET B1122 -67.976 4.022 182.025 1.00 93.32 A S -ATOM 5741 CE MET B1122 -68.379 2.805 183.274 1.00 84.38 A C -ATOM 5742 N TRP B1123 -64.784 0.257 182.724 1.00 83.88 A N -ATOM 5743 CA TRP B1123 -65.122 -1.148 182.885 1.00 87.70 A C -ATOM 5744 C TRP B1123 -66.574 -1.295 183.320 1.00 91.39 A C -ATOM 5745 O TRP B1123 -67.207 -0.345 183.788 1.00 93.95 A O -ATOM 5746 CB TRP B1123 -64.195 -1.822 183.902 1.00 90.13 A C -ATOM 5747 CG TRP B1123 -62.763 -1.859 183.465 1.00 85.07 A C -ATOM 5748 CD1 TRP B1123 -61.831 -0.877 183.628 1.00 84.50 A C -ATOM 5749 CD2 TRP B1123 -62.101 -2.931 182.783 1.00 82.90 A C -ATOM 5750 CE2 TRP B1123 -60.768 -2.530 182.569 1.00 73.79 A C -ATOM 5751 CE3 TRP B1123 -62.506 -4.192 182.335 1.00 86.54 A C -ATOM 5752 NE1 TRP B1123 -60.629 -1.272 183.094 1.00 77.23 A N -ATOM 5753 CZ2 TRP B1123 -59.839 -3.343 181.925 1.00 73.21 A C -ATOM 5754 CZ3 TRP B1123 -61.581 -4.998 181.697 1.00 74.82 A C -ATOM 5755 CH2 TRP B1123 -60.263 -4.571 181.499 1.00 73.95 A C -ATOM 5756 N GLN B1124 -67.099 -2.510 183.150 1.00 93.81 A N -ATOM 5757 CA GLN B1124 -68.470 -2.784 183.567 1.00103.26 A C -ATOM 5758 C GLN B1124 -68.607 -2.758 185.084 1.00107.58 A C -ATOM 5759 O GLN B1124 -69.697 -2.487 185.602 1.00106.36 A O -ATOM 5760 CB GLN B1124 -68.928 -4.132 183.009 1.00104.47 A C -ATOM 5761 CG GLN B1124 -70.408 -4.422 183.205 1.00106.25 A C -ATOM 5762 CD GLN B1124 -70.812 -5.780 182.668 1.00112.53 A C -ATOM 5763 NE2 GLN B1124 -72.082 -6.130 182.838 1.00115.41 A N -ATOM 5764 OE1 GLN B1124 -69.993 -6.507 182.105 1.00111.70 A O -ATOM 5765 N SER B1125 -67.519 -3.029 185.808 1.00 97.43 A N -ATOM 5766 CA SER B1125 -67.574 -3.002 187.266 1.00100.58 A C -ATOM 5767 C SER B1125 -67.728 -1.584 187.799 1.00 97.34 A C -ATOM 5768 O SER B1125 -68.248 -1.393 188.905 1.00105.17 A O -ATOM 5769 CB SER B1125 -66.320 -3.653 187.850 1.00108.64 A C -ATOM 5770 OG SER B1125 -65.157 -2.915 187.514 1.00 98.98 A O -ATOM 5771 N MET B1126 -67.290 -0.584 187.039 1.00 91.78 A N -ATOM 5772 CA MET B1126 -67.376 0.798 187.482 1.00 96.19 A C -ATOM 5773 C MET B1126 -68.818 1.296 187.387 1.00 93.65 A C -ATOM 5774 O MET B1126 -69.724 0.596 186.924 1.00 90.83 A O -ATOM 5775 CB MET B1126 -66.435 1.676 186.662 1.00 98.85 A C -ATOM 5776 CG MET B1126 -64.963 1.341 186.838 1.00103.73 A C -ATOM 5777 SD MET B1126 -63.886 2.364 185.816 1.00107.69 A S -ATOM 5778 CE MET B1126 -62.274 1.766 186.321 1.00102.17 A C -ATOM 5779 N CYS B1127 -69.029 2.532 187.831 1.00 94.84 A N -ATOM 5780 CA CYS B1127 -70.368 3.104 187.837 1.00 97.02 A C -ATOM 5781 C CYS B1127 -70.747 3.586 186.437 1.00 94.40 A C -ATOM 5782 O CYS B1127 -69.934 4.215 185.756 1.00101.32 A O -ATOM 5783 CB CYS B1127 -70.452 4.266 188.822 1.00106.97 A C -ATOM 5784 SG CYS B1127 -72.016 5.167 188.764 1.00108.16 A S -ATOM 5785 N PRO B1128 -71.972 3.303 185.988 1.00 94.52 A N -ATOM 5786 CA PRO B1128 -72.390 3.764 184.653 1.00 95.04 A C -ATOM 5787 C PRO B1128 -72.425 5.276 184.507 1.00 97.09 A C -ATOM 5788 O PRO B1128 -72.455 5.769 183.372 1.00 94.48 A O -ATOM 5789 CB PRO B1128 -73.792 3.158 184.495 1.00 90.23 A C -ATOM 5790 CG PRO B1128 -73.814 1.998 185.439 1.00 90.61 A C -ATOM 5791 CD PRO B1128 -72.972 2.418 186.606 1.00 99.78 A C -ATOM 5792 N LEU B1129 -72.420 6.030 185.609 1.00100.13 A N -ATOM 5793 CA LEU B1129 -72.449 7.485 185.521 1.00 98.82 A C -ATOM 5794 C LEU B1129 -71.144 8.074 185.001 1.00 98.33 A C -ATOM 5795 O LEU B1129 -71.105 9.272 184.700 1.00 91.11 A O -ATOM 5796 CB LEU B1129 -72.781 8.094 186.885 1.00 93.74 A C -ATOM 5797 CG LEU B1129 -74.198 7.849 187.408 1.00102.06 A C -ATOM 5798 CD1 LEU B1129 -74.413 8.544 188.742 1.00109.56 A C -ATOM 5799 CD2 LEU B1129 -75.235 8.304 186.395 1.00105.22 A C -ATOM 5800 N ARG B1130 -70.080 7.271 184.892 1.00101.84 A N -ATOM 5801 CA ARG B1130 -68.840 7.764 184.302 1.00102.09 A C -ATOM 5802 C ARG B1130 -69.034 8.154 182.843 1.00 98.44 A C -ATOM 5803 O ARG B1130 -68.297 9.001 182.324 1.00 99.61 A O -ATOM 5804 CB ARG B1130 -67.740 6.709 184.417 1.00105.96 A C -ATOM 5805 CG ARG B1130 -67.247 6.447 185.829 1.00103.15 A C -ATOM 5806 CD ARG B1130 -66.296 5.260 185.854 1.00100.25 A C -ATOM 5807 NE ARG B1130 -65.775 4.992 187.191 1.00113.80 A N -ATOM 5808 CZ ARG B1130 -64.543 5.295 187.587 1.00119.83 A C -ATOM 5809 NH1 ARG B1130 -63.699 5.878 186.746 1.00123.26 A N -ATOM 5810 NH2 ARG B1130 -64.153 5.013 188.822 1.00120.51 A N -ATOM 5811 N GLN B1131 -70.014 7.549 182.168 1.00100.86 A N -ATOM 5812 CA GLN B1131 -70.262 7.854 180.765 1.00 94.74 A C -ATOM 5813 C GLN B1131 -70.719 9.293 180.560 1.00 99.98 A C -ATOM 5814 O GLN B1131 -70.536 9.839 179.466 1.00100.16 A O -ATOM 5815 CB GLN B1131 -71.292 6.876 180.199 1.00 85.07 A C -ATOM 5816 CG GLN B1131 -70.906 5.419 180.403 1.00 84.46 A C -ATOM 5817 CD GLN B1131 -71.946 4.453 179.878 1.00 84.28 A C -ATOM 5818 NE2 GLN B1131 -72.981 4.206 180.673 1.00 85.79 A N -ATOM 5819 OE1 GLN B1131 -71.819 3.928 178.772 1.00 86.36 A O -ATOM 5820 N PHE B1132 -71.308 9.915 181.578 1.00103.82 A N -ATOM 5821 CA PHE B1132 -71.581 11.350 181.550 1.00108.64 A C -ATOM 5822 C PHE B1132 -70.260 12.066 181.794 1.00114.64 A C -ATOM 5823 O PHE B1132 -69.817 12.210 182.936 1.00110.01 A O -ATOM 5824 CB PHE B1132 -72.629 11.726 182.591 1.00108.17 A C -ATOM 5825 CG PHE B1132 -73.953 11.043 182.393 1.00106.76 A C -ATOM 5826 CD1 PHE B1132 -74.743 11.339 181.295 1.00105.89 A C -ATOM 5827 CD2 PHE B1132 -74.409 10.109 183.308 1.00107.79 A C -ATOM 5828 CE1 PHE B1132 -75.962 10.714 181.114 1.00102.47 A C -ATOM 5829 CE2 PHE B1132 -75.628 9.481 183.128 1.00104.24 A C -ATOM 5830 CZ PHE B1132 -76.404 9.784 182.030 1.00104.69 A C -ATOM 5831 N ARG B1133 -69.623 12.518 180.713 1.00123.17 A N -ATOM 5832 CA ARG B1133 -68.256 13.024 180.771 1.00129.23 A C -ATOM 5833 C ARG B1133 -68.132 14.371 181.472 1.00126.62 A C -ATOM 5834 O ARG B1133 -67.008 14.868 181.603 1.00130.69 A O -ATOM 5835 CB ARG B1133 -67.683 13.121 179.355 1.00135.93 A C -ATOM 5836 CG ARG B1133 -67.719 11.807 178.587 1.00138.64 A C -ATOM 5837 CD ARG B1133 -66.922 11.884 177.294 1.00153.65 A C -ATOM 5838 NE ARG B1133 -67.496 12.832 176.343 1.00162.67 A N -ATOM 5839 CZ ARG B1133 -67.037 13.023 175.110 1.00171.10 A C -ATOM 5840 NH1 ARG B1133 -65.994 12.329 174.675 1.00169.85 A N -ATOM 5841 NH2 ARG B1133 -67.621 13.906 174.312 1.00168.80 A N -ATOM 5842 N LYS B1134 -69.231 14.974 181.927 1.00120.05 A N -ATOM 5843 CA LYS B1134 -69.180 16.263 182.606 1.00115.73 A C -ATOM 5844 C LYS B1134 -69.490 16.152 184.096 1.00117.22 A C -ATOM 5845 O LYS B1134 -69.824 17.157 184.732 1.00115.71 A O -ATOM 5846 CB LYS B1134 -70.128 17.256 181.934 1.00117.77 A C -ATOM 5847 CG LYS B1134 -69.627 17.757 180.589 1.00122.60 A C -ATOM 5848 CD LYS B1134 -70.502 18.873 180.045 1.00135.54 A C -ATOM 5849 CE LYS B1134 -69.941 19.420 178.743 1.00139.37 A C -ATOM 5850 NZ LYS B1134 -70.792 20.504 178.181 1.00150.07 A N -ATOM 5851 N LEU B1135 -69.387 14.954 184.664 1.00115.16 A N -ATOM 5852 CA LEU B1135 -69.509 14.852 186.111 1.00114.85 A C -ATOM 5853 C LEU B1135 -68.132 14.701 186.746 1.00125.05 A C -ATOM 5854 O LEU B1135 -67.255 14.045 186.173 1.00133.81 A O -ATOM 5855 CB LEU B1135 -70.383 13.661 186.508 1.00118.37 A C -ATOM 5856 CG LEU B1135 -71.897 13.848 186.385 1.00118.68 A C -ATOM 5857 CD1 LEU B1135 -72.633 12.611 186.876 1.00106.59 A C -ATOM 5858 CD2 LEU B1135 -72.349 15.083 187.149 1.00113.35 A C -ATOM 5859 N PRO B1136 -67.913 15.305 187.914 1.00126.00 A N -ATOM 5860 CA PRO B1136 -66.602 15.193 188.567 1.00125.46 A C -ATOM 5861 C PRO B1136 -66.267 13.744 188.887 1.00124.54 A C -ATOM 5862 O PRO B1136 -67.061 13.024 189.498 1.00125.70 A O -ATOM 5863 CB PRO B1136 -66.767 16.033 189.839 1.00131.24 A C -ATOM 5864 CG PRO B1136 -67.894 16.967 189.536 1.00130.82 A C -ATOM 5865 CD PRO B1136 -68.825 16.195 188.651 1.00127.41 A C -ATOM 5866 N GLU B1137 -65.074 13.318 188.462 1.00124.39 A N -ATOM 5867 CA GLU B1137 -64.667 11.932 188.668 1.00129.04 A C -ATOM 5868 C GLU B1137 -64.528 11.599 190.147 1.00132.08 A C -ATOM 5869 O GLU B1137 -64.751 10.451 190.546 1.00132.17 A O -ATOM 5870 CB GLU B1137 -63.354 11.650 187.934 1.00136.77 A C -ATOM 5871 CG GLU B1137 -62.195 12.557 188.327 1.00141.24 A C -ATOM 5872 CD GLU B1137 -62.206 13.880 187.585 1.00148.84 A C -ATOM 5873 OE1 GLU B1137 -62.888 13.972 186.542 1.00143.23 A O -ATOM 5874 OE2 GLU B1137 -61.535 14.827 188.045 1.00152.08 A O -ATOM 5875 N GLU B1138 -64.164 12.583 190.974 1.00136.18 A N -ATOM 5876 CA GLU B1138 -64.053 12.337 192.408 1.00138.11 A C -ATOM 5877 C GLU B1138 -65.414 12.030 193.020 1.00132.21 A C -ATOM 5878 O GLU B1138 -65.518 11.210 193.940 1.00130.60 A O -ATOM 5879 CB GLU B1138 -63.411 13.539 193.099 1.00142.04 A C -ATOM 5880 CG GLU B1138 -62.046 13.917 192.547 1.00146.11 A C -ATOM 5881 CD GLU B1138 -60.981 12.887 192.868 1.00151.45 A C -ATOM 5882 OE1 GLU B1138 -61.039 12.292 193.964 1.00154.04 A O -ATOM 5883 OE2 GLU B1138 -60.087 12.672 192.023 1.00150.36 A O -ATOM 5884 N VAL B1139 -66.469 12.678 192.522 1.00128.91 A N -ATOM 5885 CA VAL B1139 -67.811 12.403 193.022 1.00125.24 A C -ATOM 5886 C VAL B1139 -68.294 11.045 192.530 1.00121.22 A C -ATOM 5887 O VAL B1139 -68.902 10.276 193.284 1.00115.96 A O -ATOM 5888 CB VAL B1139 -68.772 13.533 192.612 1.00124.53 A C -ATOM 5889 CG1 VAL B1139 -70.154 13.299 193.202 1.00119.99 A C -ATOM 5890 CG2 VAL B1139 -68.216 14.879 193.048 1.00127.07 A C -ATOM 5891 N VAL B1140 -68.027 10.724 191.261 1.00129.48 A N -ATOM 5892 CA VAL B1140 -68.424 9.425 190.728 1.00127.71 A C -ATOM 5893 C VAL B1140 -67.603 8.311 191.363 1.00126.13 A C -ATOM 5894 O VAL B1140 -68.103 7.197 191.562 1.00125.82 A O -ATOM 5895 CB VAL B1140 -68.301 9.419 189.193 1.00119.79 A C -ATOM 5896 CG1 VAL B1140 -68.809 8.104 188.623 1.00109.07 A C -ATOM 5897 CG2 VAL B1140 -69.064 10.591 188.595 1.00114.60 A C -ATOM 5898 N LYS B1141 -66.339 8.581 191.696 1.00128.86 A N -ATOM 5899 CA LYS B1141 -65.545 7.597 192.421 1.00125.97 A C -ATOM 5900 C LYS B1141 -66.017 7.436 193.859 1.00125.15 A C -ATOM 5901 O LYS B1141 -65.728 6.411 194.485 1.00121.48 A O -ATOM 5902 CB LYS B1141 -64.065 7.985 192.391 1.00124.30 A C -ATOM 5903 CG LYS B1141 -63.112 6.868 192.788 1.00128.14 A C -ATOM 5904 CD LYS B1141 -61.663 7.316 192.686 1.00134.73 A C -ATOM 5905 CE LYS B1141 -60.711 6.197 193.077 1.00132.61 A C -ATOM 5906 NZ LYS B1141 -59.287 6.624 192.993 1.00124.17 A N -ATOM 5907 N LYS B1142 -66.746 8.418 194.391 1.00122.56 A N -ATOM 5908 CA LYS B1142 -67.249 8.339 195.756 1.00122.07 A C -ATOM 5909 C LYS B1142 -68.600 7.643 195.845 1.00119.26 A C -ATOM 5910 O LYS B1142 -68.894 7.013 196.868 1.00123.14 A O -ATOM 5911 CB LYS B1142 -67.348 9.741 196.364 1.00126.47 A C -ATOM 5912 CG LYS B1142 -67.484 9.750 197.880 1.00131.99 A C -ATOM 5913 CD LYS B1142 -67.579 11.166 198.427 1.00131.51 A C -ATOM 5914 CE LYS B1142 -66.299 11.946 198.174 1.00136.69 A C -ATOM 5915 NZ LYS B1142 -66.348 13.304 198.783 1.00138.36 A N -ATOM 5916 N ILE B1143 -69.434 7.739 194.805 1.00120.17 A N -ATOM 5917 CA ILE B1143 -70.705 7.024 194.823 1.00122.53 A C -ATOM 5918 C ILE B1143 -70.495 5.523 194.691 1.00120.73 A C -ATOM 5919 O ILE B1143 -71.352 4.741 195.118 1.00125.03 A O -ATOM 5920 CB ILE B1143 -71.650 7.536 193.717 1.00113.40 A C -ATOM 5921 CG1 ILE B1143 -71.119 7.163 192.334 1.00119.33 A C -ATOM 5922 CG2 ILE B1143 -71.844 9.040 193.823 1.00117.08 A C -ATOM 5923 CD1 ILE B1143 -71.894 7.784 191.202 1.00122.78 A C -ATOM 5924 N GLU B1144 -69.373 5.098 194.116 1.00119.40 A N -ATOM 5925 CA GLU B1144 -69.039 3.687 193.999 1.00125.98 A C -ATOM 5926 C GLU B1144 -68.146 3.202 195.133 1.00127.48 A C -ATOM 5927 O GLU B1144 -67.585 2.106 195.036 1.00129.85 A O -ATOM 5928 CB GLU B1144 -68.369 3.412 192.651 1.00128.33 A C -ATOM 5929 CG GLU B1144 -67.104 4.217 192.407 1.00128.20 A C -ATOM 5930 CD GLU B1144 -66.579 4.061 190.994 1.00123.53 A C -ATOM 5931 OE1 GLU B1144 -67.074 3.173 190.268 1.00120.76 A O -ATOM 5932 OE2 GLU B1144 -65.671 4.827 190.608 1.00120.14 A O -ATOM 5933 N LYS B1145 -67.993 3.998 196.194 1.00130.80 A N -ATOM 5934 CA LYS B1145 -67.266 3.571 197.384 1.00137.63 A C -ATOM 5935 C LYS B1145 -67.883 2.292 197.932 1.00143.27 A C -ATOM 5936 O LYS B1145 -67.265 1.223 197.884 1.00148.12 A O -ATOM 5937 CB LYS B1145 -67.281 4.667 198.452 1.00135.52 A C -ATOM 5938 CG LYS B1145 -66.246 5.763 198.257 1.00137.15 A C -ATOM 5939 CD LYS B1145 -64.877 5.327 198.751 1.00135.97 A C -ATOM 5940 CE LYS B1145 -64.171 6.459 199.482 1.00131.93 A C -ATOM 5941 NZ LYS B1145 -64.041 7.679 198.637 1.00122.44 A N -ATOM 5942 N LYS B1146 -69.101 2.395 198.452 1.00142.23 A N -ATOM 5943 CA LYS B1146 -69.849 1.219 198.861 1.00145.53 A C -ATOM 5944 C LYS B1146 -70.543 0.596 197.656 1.00142.12 A C -ATOM 5945 O LYS B1146 -70.920 1.286 196.704 1.00139.43 A O -ATOM 5946 CB LYS B1146 -70.878 1.580 199.933 1.00152.53 A C -ATOM 5947 CG LYS B1146 -71.863 2.659 199.511 1.00146.64 A C -ATOM 5948 CD LYS B1146 -72.874 2.939 200.610 1.00142.97 A C -ATOM 5949 CE LYS B1146 -73.860 4.018 200.196 1.00141.28 A C -ATOM 5950 NZ LYS B1146 -74.866 4.276 201.261 1.00132.18 A N -ATOM 5951 N ASN B1147 -70.706 -0.725 197.702 1.00145.72 A N -ATOM 5952 CA ASN B1147 -71.348 -1.442 196.608 1.00148.97 A C -ATOM 5953 C ASN B1147 -72.844 -1.157 196.580 1.00146.75 A C -ATOM 5954 O ASN B1147 -73.662 -2.055 196.807 1.00143.28 A O -ATOM 5955 CB ASN B1147 -71.086 -2.945 196.726 1.00150.70 A C -ATOM 5956 CG ASN B1147 -69.615 -3.289 196.592 1.00154.99 A C -ATOM 5957 ND2 ASN B1147 -68.947 -3.482 197.723 1.00158.23 A N -ATOM 5958 OD1 ASN B1147 -69.085 -3.379 195.485 1.00157.90 A O -ATOM 5959 N PHE B1148 -73.206 0.094 196.302 1.00141.94 A N -ATOM 5960 CA PHE B1148 -74.603 0.496 196.233 1.00139.97 A C -ATOM 5961 C PHE B1148 -75.120 0.269 194.820 1.00135.49 A C -ATOM 5962 O PHE B1148 -74.521 0.785 193.866 1.00138.15 A O -ATOM 5963 CB PHE B1148 -74.754 1.957 196.622 1.00141.10 A C -ATOM 5964 CG PHE B1148 -76.175 2.388 196.843 1.00140.63 A C -ATOM 5965 CD1 PHE B1148 -76.852 2.021 197.994 1.00134.89 A C -ATOM 5966 CD2 PHE B1148 -76.828 3.173 195.908 1.00135.45 A C -ATOM 5967 CE1 PHE B1148 -78.158 2.421 198.203 1.00130.07 A C -ATOM 5968 CE2 PHE B1148 -78.134 3.577 196.113 1.00132.24 A C -ATOM 5969 CZ PHE B1148 -78.799 3.202 197.261 1.00126.43 A C -ATOM 5970 N PRO B1149 -76.201 -0.487 194.634 1.00124.70 A N -ATOM 5971 CA PRO B1149 -76.673 -0.772 193.273 1.00126.93 A C -ATOM 5972 C PRO B1149 -77.131 0.494 192.565 1.00128.39 A C -ATOM 5973 O PRO B1149 -77.737 1.383 193.166 1.00129.88 A O -ATOM 5974 CB PRO B1149 -77.835 -1.747 193.497 1.00126.51 A C -ATOM 5975 CG PRO B1149 -78.283 -1.486 194.897 1.00126.01 A C -ATOM 5976 CD PRO B1149 -77.045 -1.122 195.659 1.00132.54 A C -ATOM 5977 N PHE B1150 -76.828 0.567 191.266 1.00117.53 A N -ATOM 5978 CA PHE B1150 -77.155 1.760 190.493 1.00114.19 A C -ATOM 5979 C PHE B1150 -78.658 1.927 190.311 1.00113.97 A C -ATOM 5980 O PHE B1150 -79.151 3.060 190.263 1.00111.49 A O -ATOM 5981 CB PHE B1150 -76.459 1.712 189.132 1.00113.93 A C -ATOM 5982 CG PHE B1150 -76.823 2.852 188.224 1.00108.17 A C -ATOM 5983 CD1 PHE B1150 -76.206 4.084 188.357 1.00107.16 A C -ATOM 5984 CD2 PHE B1150 -77.780 2.691 187.235 1.00113.88 A C -ATOM 5985 CE1 PHE B1150 -76.540 5.135 187.524 1.00109.02 A C -ATOM 5986 CE2 PHE B1150 -78.118 3.739 186.399 1.00114.68 A C -ATOM 5987 CZ PHE B1150 -77.496 4.962 186.544 1.00110.57 A C -ATOM 5988 N GLU B1151 -79.399 0.822 190.207 1.00113.79 A N -ATOM 5989 CA GLU B1151 -80.836 0.923 189.976 1.00121.38 A C -ATOM 5990 C GLU B1151 -81.562 1.510 191.179 1.00125.88 A C -ATOM 5991 O GLU B1151 -82.623 2.125 191.021 1.00126.73 A O -ATOM 5992 CB GLU B1151 -81.408 -0.449 189.619 1.00125.55 A C -ATOM 5993 CG GLU B1151 -82.862 -0.416 189.173 1.00137.22 A C -ATOM 5994 CD GLU B1151 -83.270 -1.664 188.420 1.00137.29 A C -ATOM 5995 OE1 GLU B1151 -82.381 -2.478 188.092 1.00139.23 A O -ATOM 5996 OE2 GLU B1151 -84.479 -1.830 188.155 1.00129.31 A O -ATOM 5997 N ARG B1152 -81.006 1.347 192.382 1.00117.35 A N -ATOM 5998 CA ARG B1152 -81.632 1.909 193.572 1.00116.43 A C -ATOM 5999 C ARG B1152 -81.586 3.432 193.595 1.00116.31 A C -ATOM 6000 O ARG B1152 -82.285 4.042 194.411 1.00125.31 A O -ATOM 6001 CB ARG B1152 -80.967 1.343 194.830 1.00118.78 A C -ATOM 6002 CG ARG B1152 -81.865 1.344 196.062 1.00122.21 A C -ATOM 6003 CD ARG B1152 -81.181 0.698 197.258 1.00121.32 A C -ATOM 6004 NE ARG B1152 -80.933 -0.726 197.054 1.00130.03 A N -ATOM 6005 CZ ARG B1152 -80.165 -1.471 197.842 1.00128.93 A C -ATOM 6006 NH1 ARG B1152 -79.564 -0.927 198.892 1.00128.57 A N -ATOM 6007 NH2 ARG B1152 -79.996 -2.760 197.581 1.00125.71 A N -ATOM 6008 N LEU B1153 -80.791 4.058 192.723 1.00110.94 A N -ATOM 6009 CA LEU B1153 -80.771 5.514 192.641 1.00110.36 A C -ATOM 6010 C LEU B1153 -82.052 6.078 192.041 1.00114.88 A C -ATOM 6011 O LEU B1153 -82.385 7.239 192.305 1.00108.33 A O -ATOM 6012 CB LEU B1153 -79.568 5.989 191.822 1.00115.37 A C -ATOM 6013 CG LEU B1153 -78.210 6.085 192.522 1.00118.13 A C -ATOM 6014 CD1 LEU B1153 -77.604 4.709 192.757 1.00116.72 A C -ATOM 6015 CD2 LEU B1153 -77.258 6.963 191.722 1.00114.85 A C -ATOM 6016 N TYR B1154 -82.770 5.291 191.235 1.00118.63 A N -ATOM 6017 CA TYR B1154 -84.035 5.758 190.678 1.00118.91 A C -ATOM 6018 C TYR B1154 -85.063 6.026 191.769 1.00119.91 A C -ATOM 6019 O TYR B1154 -85.883 6.942 191.640 1.00113.60 A O -ATOM 6020 CB TYR B1154 -84.588 4.737 189.683 1.00117.84 A C -ATOM 6021 CG TYR B1154 -83.858 4.688 188.359 1.00116.23 A C -ATOM 6022 CD1 TYR B1154 -83.964 5.729 187.447 1.00111.38 A C -ATOM 6023 CD2 TYR B1154 -83.076 3.592 188.016 1.00120.16 A C -ATOM 6024 CE1 TYR B1154 -83.303 5.686 186.233 1.00120.20 A C -ATOM 6025 CE2 TYR B1154 -82.412 3.540 186.804 1.00122.75 A C -ATOM 6026 CZ TYR B1154 -82.529 4.589 185.917 1.00124.17 A C -ATOM 6027 OH TYR B1154 -81.870 4.541 184.710 1.00110.67 A O -ATOM 6028 N ASP B1155 -85.035 5.242 192.846 1.00118.64 A N -ATOM 6029 CA ASP B1155 -85.996 5.360 193.932 1.00122.73 A C -ATOM 6030 C ASP B1155 -85.505 6.263 195.059 1.00126.71 A C -ATOM 6031 O ASP B1155 -85.979 6.135 196.194 1.00131.70 A O -ATOM 6032 CB ASP B1155 -86.337 3.972 194.478 1.00122.62 A C -ATOM 6033 CG ASP B1155 -86.931 3.061 193.421 1.00124.16 A C -ATOM 6034 OD1 ASP B1155 -87.817 3.519 192.670 1.00127.03 A O -ATOM 6035 OD2 ASP B1155 -86.507 1.889 193.337 1.00119.98 A O -ATOM 6036 N LEU B1156 -84.573 7.169 194.773 1.00122.62 A N -ATOM 6037 CA LEU B1156 -84.044 8.097 195.764 1.00112.87 A C -ATOM 6038 C LEU B1156 -84.111 9.511 195.210 1.00113.82 A C -ATOM 6039 O LEU B1156 -83.694 9.756 194.073 1.00123.92 A O -ATOM 6040 CB LEU B1156 -82.600 7.746 196.143 1.00113.48 A C -ATOM 6041 CG LEU B1156 -82.360 6.377 196.784 1.00112.38 A C -ATOM 6042 CD1 LEU B1156 -80.891 6.202 197.136 1.00107.41 A C -ATOM 6043 CD2 LEU B1156 -83.234 6.195 198.015 1.00125.22 A C -ATOM 6044 N ASN B1157 -84.635 10.435 196.011 1.00117.10 A N -ATOM 6045 CA ASN B1157 -84.708 11.831 195.610 1.00117.84 A C -ATOM 6046 C ASN B1157 -83.321 12.469 195.681 1.00121.41 A C -ATOM 6047 O ASN B1157 -82.339 11.850 196.098 1.00122.88 A O -ATOM 6048 CB ASN B1157 -85.708 12.581 196.486 1.00124.43 A C -ATOM 6049 CG ASN B1157 -85.545 12.263 197.960 1.00117.99 A C -ATOM 6050 ND2 ASN B1157 -86.311 11.292 198.443 1.00111.04 A N -ATOM 6051 OD1 ASN B1157 -84.742 12.883 198.655 1.00115.70 A O -ATOM 6052 N HIS B1158 -83.242 13.737 195.270 1.00126.35 A N -ATOM 6053 CA HIS B1158 -81.960 14.431 195.257 1.00124.30 A C -ATOM 6054 C HIS B1158 -81.445 14.753 196.654 1.00127.82 A C -ATOM 6055 O HIS B1158 -80.282 15.147 196.788 1.00133.76 A O -ATOM 6056 CB HIS B1158 -82.060 15.713 194.425 1.00126.97 A C -ATOM 6057 CG HIS B1158 -83.066 16.697 194.937 1.00132.58 A C -ATOM 6058 CD2 HIS B1158 -84.295 17.034 194.480 1.00142.38 A C -ATOM 6059 ND1 HIS B1158 -82.846 17.476 196.053 1.00132.84 A N -ATOM 6060 CE1 HIS B1158 -83.897 18.248 196.262 1.00138.84 A C -ATOM 6061 NE2 HIS B1158 -84.791 17.999 195.322 1.00147.78 A N -ATOM 6062 N ASN B1159 -82.271 14.596 197.688 1.00129.69 A N -ATOM 6063 CA ASN B1159 -81.809 14.760 199.061 1.00128.20 A C -ATOM 6064 C ASN B1159 -81.241 13.466 199.629 1.00126.14 A C -ATOM 6065 O ASN B1159 -80.188 13.484 200.275 1.00127.49 A O -ATOM 6066 CB ASN B1159 -82.948 15.263 199.951 1.00127.19 A C -ATOM 6067 CG ASN B1159 -83.474 16.615 199.514 1.00134.57 A C -ATOM 6068 ND2 ASN B1159 -82.796 17.677 199.933 1.00130.18 A N -ATOM 6069 OD1 ASN B1159 -84.476 16.704 198.806 1.00139.77 A O -ATOM 6070 N GLU B1160 -81.921 12.338 199.400 1.00123.78 A N -ATOM 6071 CA GLU B1160 -81.380 11.049 199.814 1.00125.40 A C -ATOM 6072 C GLU B1160 -80.085 10.715 199.088 1.00122.67 A C -ATOM 6073 O GLU B1160 -79.285 9.924 199.601 1.00115.20 A O -ATOM 6074 CB GLU B1160 -82.408 9.941 199.579 1.00127.77 A C -ATOM 6075 CG GLU B1160 -83.744 10.168 200.268 1.00124.43 A C -ATOM 6076 CD GLU B1160 -84.658 8.962 200.176 1.00127.54 A C -ATOM 6077 OE1 GLU B1160 -84.260 7.875 200.647 1.00123.95 A O -ATOM 6078 OE2 GLU B1160 -85.772 9.099 199.627 1.00126.55 A O -ATOM 6079 N ILE B1161 -79.867 11.291 197.904 1.00126.94 A N -ATOM 6080 CA ILE B1161 -78.591 11.120 197.214 1.00130.84 A C -ATOM 6081 C ILE B1161 -77.463 11.726 198.040 1.00136.56 A C -ATOM 6082 O ILE B1161 -76.433 11.086 198.284 1.00136.91 A O -ATOM 6083 CB ILE B1161 -78.657 11.734 195.804 1.00130.72 A C -ATOM 6084 CG1 ILE B1161 -79.517 10.864 194.882 1.00130.88 A C -ATOM 6085 CG2 ILE B1161 -77.257 11.914 195.231 1.00131.18 A C -ATOM 6086 CD1 ILE B1161 -79.672 11.423 193.485 1.00128.93 A C -ATOM 6087 N GLY B1162 -77.648 12.969 198.491 1.00139.44 A N -ATOM 6088 CA GLY B1162 -76.683 13.598 199.374 1.00135.59 A C -ATOM 6089 C GLY B1162 -76.541 12.916 200.718 1.00126.17 A C -ATOM 6090 O GLY B1162 -75.480 13.019 201.342 1.00127.83 A O -ATOM 6091 N GLU B1163 -77.584 12.216 201.173 1.00129.78 A N -ATOM 6092 CA GLU B1163 -77.511 11.497 202.440 1.00137.50 A C -ATOM 6093 C GLU B1163 -76.518 10.345 202.377 1.00141.84 A C -ATOM 6094 O GLU B1163 -75.869 10.032 203.381 1.00146.55 A O -ATOM 6095 CB GLU B1163 -78.901 10.985 202.821 1.00141.17 A C -ATOM 6096 CG GLU B1163 -78.946 10.119 204.071 1.00142.74 A C -ATOM 6097 CD GLU B1163 -78.827 10.926 205.347 1.00161.00 A C -ATOM 6098 OE1 GLU B1163 -79.018 12.159 205.290 1.00163.41 A O -ATOM 6099 OE2 GLU B1163 -78.543 10.328 206.406 1.00162.27 A O -ATOM 6100 N LEU B1164 -76.380 9.711 201.214 1.00140.14 A N -ATOM 6101 CA LEU B1164 -75.542 8.531 201.056 1.00138.59 A C -ATOM 6102 C LEU B1164 -74.213 8.830 200.373 1.00132.72 A C -ATOM 6103 O LEU B1164 -73.484 7.895 200.025 1.00134.39 A O -ATOM 6104 CB LEU B1164 -76.296 7.452 200.272 1.00139.21 A C -ATOM 6105 CG LEU B1164 -77.304 6.557 201.005 1.00148.12 A C -ATOM 6106 CD1 LEU B1164 -78.486 7.345 201.556 1.00149.29 A C -ATOM 6107 CD2 LEU B1164 -77.789 5.444 200.088 1.00144.90 A C -ATOM 6108 N ILE B1165 -73.876 10.105 200.177 1.00132.36 A N -ATOM 6109 CA ILE B1165 -72.668 10.462 199.442 1.00139.36 A C -ATOM 6110 C ILE B1165 -71.862 11.479 200.241 1.00136.79 A C -ATOM 6111 O ILE B1165 -70.864 12.018 199.750 1.00139.33 A O -ATOM 6112 CB ILE B1165 -73.017 10.997 198.037 1.00137.20 A C -ATOM 6113 CG1 ILE B1165 -71.795 10.945 197.118 1.00124.65 A C -ATOM 6114 CG2 ILE B1165 -73.545 12.421 198.121 1.00140.20 A C -ATOM 6115 CD1 ILE B1165 -71.027 9.659 197.226 1.00127.49 A C -ATOM 6116 N ARG B1166 -72.299 11.749 201.475 1.00138.44 A N -ATOM 6117 CA ARG B1166 -71.695 12.725 202.380 1.00141.60 A C -ATOM 6118 C ARG B1166 -71.454 14.073 201.700 1.00143.02 A C -ATOM 6119 O ARG B1166 -70.734 14.924 202.234 1.00147.24 A O -ATOM 6120 CB ARG B1166 -70.385 12.176 202.973 1.00144.99 A C -ATOM 6121 CG ARG B1166 -69.132 12.333 202.110 1.00147.12 A C -ATOM 6122 CD ARG B1166 -67.878 11.806 202.789 1.00144.18 A C -ATOM 6123 NE ARG B1166 -66.720 11.878 201.900 1.00149.92 A N -ATOM 6124 CZ ARG B1166 -65.476 11.576 202.259 1.00153.68 A C -ATOM 6125 NH1 ARG B1166 -65.216 11.182 203.499 1.00156.92 A N -ATOM 6126 NH2 ARG B1166 -64.490 11.669 201.378 1.00143.25 A N -ATOM 6127 N MET B1167 -72.085 14.296 200.549 1.00134.72 A N -ATOM 6128 CA MET B1167 -71.847 15.489 199.737 1.00133.45 A C -ATOM 6129 C MET B1167 -73.163 15.965 199.146 1.00128.73 A C -ATOM 6130 O MET B1167 -73.465 15.722 197.970 1.00128.03 A O -ATOM 6131 CB MET B1167 -70.818 15.205 198.641 1.00135.26 A C -ATOM 6132 CG MET B1167 -70.311 16.440 197.920 1.00136.35 A C -ATOM 6133 SD MET B1167 -69.608 16.038 196.308 1.00125.37 A S -ATOM 6134 CE MET B1167 -68.696 14.551 196.711 1.00115.20 A C -ATOM 6135 N PRO B1168 -73.983 16.663 199.940 1.00131.22 A N -ATOM 6136 CA PRO B1168 -75.257 17.163 199.410 1.00130.07 A C -ATOM 6137 C PRO B1168 -75.075 18.397 198.539 1.00133.97 A C -ATOM 6138 O PRO B1168 -76.053 19.065 198.184 1.00142.67 A O -ATOM 6139 CB PRO B1168 -76.063 17.475 200.675 1.00128.74 A C -ATOM 6140 CG PRO B1168 -75.024 17.800 201.692 1.00132.88 A C -ATOM 6141 CD PRO B1168 -73.867 16.882 201.393 1.00138.24 A C -ATOM 6142 N LYS B1169 -73.826 18.705 198.180 1.00132.28 A N -ATOM 6143 CA LYS B1169 -73.553 19.864 197.335 1.00140.25 A C -ATOM 6144 C LYS B1169 -74.206 19.709 195.967 1.00142.45 A C -ATOM 6145 O LYS B1169 -75.007 20.550 195.543 1.00139.94 A O -ATOM 6146 CB LYS B1169 -72.041 20.065 197.190 1.00140.03 A C -ATOM 6147 CG LYS B1169 -71.322 20.382 198.486 1.00139.05 A C -ATOM 6148 CD LYS B1169 -71.799 21.696 199.074 1.00137.35 A C -ATOM 6149 CE LYS B1169 -70.881 22.162 200.187 1.00133.97 A C -ATOM 6150 NZ LYS B1169 -69.503 22.430 199.684 1.00132.81 A N -ATOM 6151 N MET B1170 -73.870 18.633 195.257 1.00142.82 A N -ATOM 6152 CA MET B1170 -74.386 18.382 193.918 1.00142.80 A C -ATOM 6153 C MET B1170 -75.305 17.164 193.877 1.00139.99 A C -ATOM 6154 O MET B1170 -75.356 16.451 192.872 1.00140.49 A O -ATOM 6155 CB MET B1170 -73.236 18.218 192.927 1.00139.03 A C -ATOM 6156 CG MET B1170 -72.150 17.266 193.386 1.00135.63 A C -ATOM 6157 SD MET B1170 -70.913 17.000 192.104 1.00146.00 A S -ATOM 6158 CE MET B1170 -70.552 18.689 191.630 1.00135.31 A C -ATOM 6159 N GLY B1171 -76.034 16.913 194.966 1.00136.21 A N -ATOM 6160 CA GLY B1171 -77.027 15.854 194.960 1.00128.04 A C -ATOM 6161 C GLY B1171 -78.189 16.117 194.028 1.00125.67 A C -ATOM 6162 O GLY B1171 -78.899 15.176 193.656 1.00121.87 A O -ATOM 6163 N LYS B1172 -78.396 17.376 193.639 1.00128.65 A N -ATOM 6164 CA LYS B1172 -79.469 17.711 192.710 1.00126.05 A C -ATOM 6165 C LYS B1172 -79.047 17.480 191.264 1.00119.23 A C -ATOM 6166 O LYS B1172 -79.862 17.052 190.439 1.00122.28 A O -ATOM 6167 CB LYS B1172 -79.903 19.163 192.915 1.00132.36 A C -ATOM 6168 CG LYS B1172 -80.491 19.445 194.289 1.00135.54 A C -ATOM 6169 CD LYS B1172 -80.809 20.921 194.464 1.00134.90 A C -ATOM 6170 CE LYS B1172 -79.540 21.755 194.539 1.00134.51 A C -ATOM 6171 NZ LYS B1172 -78.731 21.426 195.746 1.00139.62 A N -ATOM 6172 N THR B1173 -77.784 17.757 190.937 1.00123.57 A N -ATOM 6173 CA THR B1173 -77.290 17.539 189.583 1.00123.68 A C -ATOM 6174 C THR B1173 -76.946 16.082 189.304 1.00119.12 A C -ATOM 6175 O THR B1173 -76.625 15.749 188.159 1.00120.11 A O -ATOM 6176 CB THR B1173 -76.064 18.415 189.314 1.00121.38 A C -ATOM 6177 CG2 THR B1173 -76.478 19.868 189.129 1.00113.18 A C -ATOM 6178 OG1 THR B1173 -75.152 18.318 190.414 1.00129.05 A O -ATOM 6179 N ILE B1174 -76.993 15.215 190.312 1.00118.07 A N -ATOM 6180 CA ILE B1174 -76.872 13.778 190.081 1.00115.65 A C -ATOM 6181 C ILE B1174 -78.232 13.161 189.779 1.00115.98 A C -ATOM 6182 O ILE B1174 -78.347 12.287 188.917 1.00118.59 A O -ATOM 6183 CB ILE B1174 -76.191 13.103 191.289 1.00117.60 A C -ATOM 6184 CG1 ILE B1174 -74.688 13.394 191.277 1.00116.72 A C -ATOM 6185 CG2 ILE B1174 -76.442 11.601 191.287 1.00109.12 A C -ATOM 6186 CD1 ILE B1174 -73.905 12.621 192.316 1.00121.34 A C -ATOM 6187 N HIS B1175 -79.278 13.621 190.471 1.00120.04 A N -ATOM 6188 CA HIS B1175 -80.640 13.243 190.112 1.00123.10 A C -ATOM 6189 C HIS B1175 -80.996 13.689 188.700 1.00117.88 A C -ATOM 6190 O HIS B1175 -81.908 13.121 188.090 1.00122.14 A O -ATOM 6191 CB HIS B1175 -81.624 13.836 191.125 1.00124.39 A C -ATOM 6192 CG HIS B1175 -83.060 13.539 190.825 1.00116.97 A C -ATOM 6193 CD2 HIS B1175 -83.810 12.436 191.059 1.00115.85 A C -ATOM 6194 ND1 HIS B1175 -83.895 14.447 190.212 1.00120.05 A N -ATOM 6195 CE1 HIS B1175 -85.098 13.916 190.079 1.00130.22 A C -ATOM 6196 NE2 HIS B1175 -85.073 12.696 190.585 1.00130.58 A N -ATOM 6197 N LYS B1176 -80.291 14.691 188.168 1.00107.14 A N -ATOM 6198 CA LYS B1176 -80.499 15.100 186.783 1.00116.01 A C -ATOM 6199 C LYS B1176 -79.958 14.059 185.810 1.00113.64 A C -ATOM 6200 O LYS B1176 -80.616 13.728 184.817 1.00105.52 A O -ATOM 6201 CB LYS B1176 -79.840 16.459 186.540 1.00116.36 A C -ATOM 6202 CG LYS B1176 -79.395 16.702 185.103 1.00105.28 A C -ATOM 6203 CD LYS B1176 -80.564 17.064 184.203 1.00100.35 A C -ATOM 6204 CE LYS B1176 -81.119 18.435 184.549 1.00111.59 A C -ATOM 6205 NZ LYS B1176 -82.194 18.853 183.609 1.00113.94 A N -ATOM 6206 N TYR B1177 -78.764 13.526 186.081 1.00107.90 A N -ATOM 6207 CA TYR B1177 -78.129 12.594 185.157 1.00109.59 A C -ATOM 6208 C TYR B1177 -78.606 11.159 185.335 1.00109.03 A C -ATOM 6209 O TYR B1177 -78.494 10.366 184.393 1.00111.58 A O -ATOM 6210 CB TYR B1177 -76.608 12.656 185.307 1.00104.76 A C -ATOM 6211 CG TYR B1177 -75.984 13.853 184.627 1.00108.28 A C -ATOM 6212 CD1 TYR B1177 -75.819 13.884 183.249 1.00106.30 A C -ATOM 6213 CD2 TYR B1177 -75.560 14.952 185.361 1.00112.97 A C -ATOM 6214 CE1 TYR B1177 -75.250 14.975 182.620 1.00109.75 A C -ATOM 6215 CE2 TYR B1177 -74.990 16.049 184.741 1.00113.36 A C -ATOM 6216 CZ TYR B1177 -74.838 16.055 183.371 1.00110.47 A C -ATOM 6217 OH TYR B1177 -74.271 17.143 182.748 1.00112.30 A O -ATOM 6218 N VAL B1178 -79.124 10.801 186.512 1.00107.01 A N -ATOM 6219 CA VAL B1178 -79.700 9.470 186.686 1.00108.44 A C -ATOM 6220 C VAL B1178 -80.906 9.297 185.772 1.00109.06 A C -ATOM 6221 O VAL B1178 -81.070 8.257 185.121 1.00101.24 A O -ATOM 6222 CB VAL B1178 -80.065 9.231 188.163 1.00110.84 A C -ATOM 6223 CG1 VAL B1178 -80.985 8.026 188.298 1.00114.00 A C -ATOM 6224 CG2 VAL B1178 -78.806 9.035 188.993 1.00112.99 A C -ATOM 6225 N HIS B1179 -81.761 10.318 185.696 1.00111.99 A N -ATOM 6226 CA HIS B1179 -82.903 10.288 184.793 1.00111.31 A C -ATOM 6227 C HIS B1179 -82.535 10.642 183.359 1.00105.71 A C -ATOM 6228 O HIS B1179 -83.389 10.528 182.473 1.00108.94 A O -ATOM 6229 CB HIS B1179 -83.997 11.229 185.300 1.00117.86 A C -ATOM 6230 CG HIS B1179 -84.844 10.634 186.382 1.00120.24 A C -ATOM 6231 CD2 HIS B1179 -86.186 10.478 186.480 1.00126.90 A C -ATOM 6232 ND1 HIS B1179 -84.311 10.104 187.537 1.00108.21 A N -ATOM 6233 CE1 HIS B1179 -85.288 9.650 188.302 1.00123.72 A C -ATOM 6234 NE2 HIS B1179 -86.435 9.865 187.684 1.00125.49 A N -ATOM 6235 N LEU B1180 -81.298 11.075 183.109 1.00106.98 A N -ATOM 6236 CA LEU B1180 -80.806 11.226 181.746 1.00102.61 A C -ATOM 6237 C LEU B1180 -80.273 9.922 181.172 1.00 95.23 A C -ATOM 6238 O LEU B1180 -80.082 9.831 179.954 1.00 92.42 A O -ATOM 6239 CB LEU B1180 -79.711 12.295 181.688 1.00 94.51 A C -ATOM 6240 CG LEU B1180 -80.174 13.745 181.534 1.00102.09 A C -ATOM 6241 CD1 LEU B1180 -78.983 14.673 181.355 1.00101.42 A C -ATOM 6242 CD2 LEU B1180 -81.141 13.877 180.367 1.00101.81 A C -ATOM 6243 N PHE B1181 -80.031 8.923 182.014 1.00 99.27 A N -ATOM 6244 CA PHE B1181 -79.575 7.630 181.531 1.00 94.52 A C -ATOM 6245 C PHE B1181 -80.695 6.941 180.754 1.00 92.89 A C -ATOM 6246 O PHE B1181 -81.849 6.946 181.193 1.00103.51 A O -ATOM 6247 CB PHE B1181 -79.130 6.756 182.704 1.00 96.51 A C -ATOM 6248 CG PHE B1181 -78.299 5.572 182.303 1.00 88.89 A C -ATOM 6249 CD1 PHE B1181 -76.940 5.709 182.074 1.00 83.29 A C -ATOM 6250 CD2 PHE B1181 -78.873 4.319 182.170 1.00 94.22 A C -ATOM 6251 CE1 PHE B1181 -76.171 4.621 181.711 1.00 86.66 A C -ATOM 6252 CE2 PHE B1181 -78.109 3.226 181.806 1.00 94.62 A C -ATOM 6253 CZ PHE B1181 -76.756 3.377 181.577 1.00 87.32 A C -ATOM 6254 N PRO B1182 -80.393 6.354 179.597 1.00 99.28 A N -ATOM 6255 CA PRO B1182 -81.444 5.705 178.802 1.00 95.04 A C -ATOM 6256 C PRO B1182 -82.042 4.514 179.538 1.00 90.70 A C -ATOM 6257 O PRO B1182 -81.325 3.689 180.109 1.00 84.57 A O -ATOM 6258 CB PRO B1182 -80.710 5.274 177.526 1.00 89.98 A C -ATOM 6259 CG PRO B1182 -79.482 6.131 177.477 1.00 91.08 A C -ATOM 6260 CD PRO B1182 -79.094 6.350 178.905 1.00100.23 A C -ATOM 6261 N LYS B1183 -83.371 4.432 179.521 1.00 91.81 A N -ATOM 6262 CA LYS B1183 -84.097 3.349 180.174 1.00 96.75 A C -ATOM 6263 C LYS B1183 -85.317 3.012 179.333 1.00 92.75 A C -ATOM 6264 O LYS B1183 -86.130 3.892 179.035 1.00 92.02 A O -ATOM 6265 CB LYS B1183 -84.513 3.737 181.597 1.00100.22 A C -ATOM 6266 CG LYS B1183 -85.102 2.591 182.404 1.00 99.12 A C -ATOM 6267 CD LYS B1183 -85.576 3.061 183.770 1.00102.82 A C -ATOM 6268 CE LYS B1183 -85.953 1.885 184.657 1.00113.70 A C -ATOM 6269 NZ LYS B1183 -86.996 1.025 184.031 1.00105.96 A N -ATOM 6270 N LEU B1184 -85.446 1.744 178.956 1.00 84.31 A N -ATOM 6271 CA LEU B1184 -86.560 1.272 178.150 1.00 86.94 A C -ATOM 6272 C LEU B1184 -87.466 0.369 178.977 1.00 89.85 A C -ATOM 6273 O LEU B1184 -87.016 -0.312 179.903 1.00 88.23 A O -ATOM 6274 CB LEU B1184 -86.066 0.512 176.915 1.00 88.33 A C -ATOM 6275 CG LEU B1184 -85.219 1.289 175.906 1.00 80.87 A C -ATOM 6276 CD1 LEU B1184 -84.900 0.421 174.701 1.00 66.53 A C -ATOM 6277 CD2 LEU B1184 -85.928 2.564 175.479 1.00 78.76 A C -ATOM 6278 N GLU B1185 -88.750 0.376 178.634 1.00 92.28 A N -ATOM 6279 CA GLU B1185 -89.733 -0.521 179.221 1.00 96.75 A C -ATOM 6280 C GLU B1185 -90.196 -1.516 178.166 1.00 92.54 A C -ATOM 6281 O GLU B1185 -90.437 -1.144 177.013 1.00 88.13 A O -ATOM 6282 CB GLU B1185 -90.930 0.252 179.779 1.00100.91 A C -ATOM 6283 CG GLU B1185 -90.616 1.076 181.016 1.00100.45 A C -ATOM 6284 CD GLU B1185 -91.843 1.761 181.586 1.00109.66 A C -ATOM 6285 OE1 GLU B1185 -92.890 1.774 180.903 1.00 93.79 A O -ATOM 6286 OE2 GLU B1185 -91.761 2.286 182.716 1.00122.48 A O -ATOM 6287 N LEU B1186 -90.318 -2.780 178.563 1.00 84.61 A N -ATOM 6288 CA LEU B1186 -90.645 -3.862 177.643 1.00 82.08 A C -ATOM 6289 C LEU B1186 -91.959 -4.505 178.060 1.00 88.05 A C -ATOM 6290 O LEU B1186 -92.077 -5.022 179.176 1.00 91.31 A O -ATOM 6291 CB LEU B1186 -89.526 -4.904 177.603 1.00 77.62 A C -ATOM 6292 CG LEU B1186 -88.163 -4.409 177.116 1.00 76.43 A C -ATOM 6293 CD1 LEU B1186 -87.196 -5.573 176.963 1.00 74.95 A C -ATOM 6294 CD2 LEU B1186 -88.302 -3.646 175.808 1.00 73.25 A C -ATOM 6295 N SER B1187 -92.942 -4.467 177.163 1.00 90.48 A N -ATOM 6296 CA SER B1187 -94.198 -5.186 177.319 1.00 96.40 A C -ATOM 6297 C SER B1187 -94.431 -6.016 176.067 1.00 92.40 A C -ATOM 6298 O SER B1187 -94.178 -5.553 174.951 1.00 96.72 A O -ATOM 6299 CB SER B1187 -95.373 -4.229 177.559 1.00108.73 A C -ATOM 6300 OG SER B1187 -95.417 -3.211 176.575 1.00 97.30 A O -ATOM 6301 N VAL B1188 -94.910 -7.244 176.252 1.00 95.62 A N -ATOM 6302 CA VAL B1188 -94.980 -8.226 175.177 1.00 91.77 A C -ATOM 6303 C VAL B1188 -96.390 -8.795 175.092 1.00105.09 A C -ATOM 6304 O VAL B1188 -97.027 -9.068 176.116 1.00119.44 A O -ATOM 6305 CB VAL B1188 -93.945 -9.355 175.384 1.00 89.72 A C -ATOM 6306 CG1 VAL B1188 -94.087 -9.967 176.770 1.00101.55 A C -ATOM 6307 CG2 VAL B1188 -94.083 -10.421 174.309 1.00 94.90 A C -ATOM 6308 N HIS B1189 -96.881 -8.957 173.864 1.00 99.62 A N -ATOM 6309 CA HIS B1189 -98.092 -9.714 173.579 1.00 96.30 A C -ATOM 6310 C HIS B1189 -97.723 -10.883 172.678 1.00 93.49 A C -ATOM 6311 O HIS B1189 -97.111 -10.687 171.622 1.00105.34 A O -ATOM 6312 CB HIS B1189 -99.160 -8.844 172.913 1.00 97.04 A C -ATOM 6313 CG HIS B1189 -100.342 -9.619 172.419 1.00108.36 A C -ATOM 6314 CD2 HIS B1189 -100.993 -9.593 171.232 1.00105.92 A C -ATOM 6315 ND1 HIS B1189 -100.986 -10.563 173.189 1.00110.69 A N -ATOM 6316 CE1 HIS B1189 -101.985 -11.085 172.498 1.00110.92 A C -ATOM 6317 NE2 HIS B1189 -102.011 -10.513 171.308 1.00109.93 A N -ATOM 6318 N LEU B1190 -98.091 -12.090 173.093 1.00 91.08 A N -ATOM 6319 CA LEU B1190 -97.679 -13.314 172.422 1.00 79.74 A C -ATOM 6320 C LEU B1190 -98.850 -13.927 171.665 1.00 86.21 A C -ATOM 6321 O LEU B1190 -99.977 -13.965 172.170 1.00 95.61 A O -ATOM 6322 CB LEU B1190 -97.120 -14.320 173.431 1.00 80.44 A C -ATOM 6323 CG LEU B1190 -96.379 -15.536 172.877 1.00 81.33 A C -ATOM 6324 CD1 LEU B1190 -95.272 -15.101 171.934 1.00 92.57 A C -ATOM 6325 CD2 LEU B1190 -95.817 -16.374 174.015 1.00 77.62 A C -ATOM 6326 N GLN B1191 -98.575 -14.407 170.452 1.00 86.38 A N -ATOM 6327 CA GLN B1191 -99.579 -15.062 169.623 1.00 87.56 A C -ATOM 6328 C GLN B1191 -98.987 -16.285 168.934 1.00 92.26 A C -ATOM 6329 O GLN B1191 -98.067 -16.154 168.116 1.00 98.52 A O -ATOM 6330 CB GLN B1191 -100.140 -14.096 168.577 1.00 85.16 A C -ATOM 6331 CG GLN B1191 -101.171 -13.118 169.110 1.00 98.36 A C -ATOM 6332 CD GLN B1191 -101.854 -12.339 168.002 1.00 99.36 A C -ATOM 6333 NE2 GLN B1191 -103.080 -11.899 168.258 1.00103.75 A N -ATOM 6334 OE1 GLN B1191 -101.287 -12.139 166.927 1.00 97.29 A O -ATOM 6335 N PRO B1192 -99.477 -17.485 169.238 1.00 91.66 A N -ATOM 6336 CA PRO B1192 -98.990 -18.676 168.533 1.00 91.99 A C -ATOM 6337 C PRO B1192 -99.540 -18.744 167.117 1.00 90.21 A C -ATOM 6338 O PRO B1192 -100.705 -18.427 166.865 1.00 84.99 A O -ATOM 6339 CB PRO B1192 -99.511 -19.839 169.389 1.00 84.56 A C -ATOM 6340 CG PRO B1192 -99.925 -19.222 170.693 1.00 88.04 A C -ATOM 6341 CD PRO B1192 -100.361 -17.833 170.359 1.00 87.86 A C -ATOM 6342 N ILE B1193 -98.683 -19.162 166.189 1.00 86.71 A N -ATOM 6343 CA ILE B1193 -99.057 -19.359 164.791 1.00 87.10 A C -ATOM 6344 C ILE B1193 -99.119 -20.844 164.447 1.00 88.50 A C -ATOM 6345 O ILE B1193 -100.147 -21.342 163.985 1.00 90.95 A O -ATOM 6346 CB ILE B1193 -98.097 -18.601 163.847 1.00 86.86 A C -ATOM 6347 CG1 ILE B1193 -98.186 -17.095 164.098 1.00 87.68 A C -ATOM 6348 CG2 ILE B1193 -98.415 -18.916 162.398 1.00 95.13 A C -ATOM 6349 CD1 ILE B1193 -99.531 -16.497 163.749 1.00 91.99 A C -ATOM 6350 N THR B1194 -98.021 -21.568 164.661 1.00 78.64 A N -ATOM 6351 CA THR B1194 -98.011 -23.019 164.525 1.00 85.83 A C -ATOM 6352 C THR B1194 -97.489 -23.645 165.809 1.00 91.09 A C -ATOM 6353 O THR B1194 -97.292 -22.948 166.810 1.00 87.45 A O -ATOM 6354 CB THR B1194 -97.147 -23.459 163.339 1.00 98.80 A C -ATOM 6355 CG2 THR B1194 -97.572 -22.748 162.066 1.00 98.09 A C -ATOM 6356 OG1 THR B1194 -95.771 -23.163 163.611 1.00101.75 A O -ATOM 6357 N ARG B1195 -97.256 -24.955 165.794 1.00101.06 A N -ATOM 6358 CA ARG B1195 -96.609 -25.624 166.914 1.00 97.19 A C -ATOM 6359 C ARG B1195 -95.101 -25.414 166.927 1.00 90.33 A C -ATOM 6360 O ARG B1195 -94.408 -26.042 167.735 1.00 84.37 A O -ATOM 6361 CB ARG B1195 -96.926 -27.122 166.893 1.00 98.35 A C -ATOM 6362 CG ARG B1195 -98.297 -27.467 167.448 1.00107.24 A C -ATOM 6363 CD ARG B1195 -98.482 -28.970 167.585 1.00108.92 A C -ATOM 6364 NE ARG B1195 -99.564 -29.300 168.507 1.00108.04 A N -ATOM 6365 CZ ARG B1195 -99.403 -29.481 169.814 1.00107.50 A C -ATOM 6366 NH1 ARG B1195 -98.198 -29.366 170.357 1.00109.00 A N -ATOM 6367 NH2 ARG B1195 -100.445 -29.778 170.578 1.00115.89 A N -ATOM 6368 N SER B1196 -94.584 -24.548 166.054 1.00 89.93 A N -ATOM 6369 CA SER B1196 -93.155 -24.284 165.989 1.00 89.05 A C -ATOM 6370 C SER B1196 -92.814 -22.805 165.869 1.00 88.56 A C -ATOM 6371 O SER B1196 -91.626 -22.468 165.883 1.00 90.23 A O -ATOM 6372 CB SER B1196 -92.526 -25.044 164.809 1.00 92.74 A C -ATOM 6373 OG SER B1196 -92.771 -26.436 164.910 1.00 92.58 A O -ATOM 6374 N THR B1197 -93.800 -21.917 165.745 1.00 83.44 A N -ATOM 6375 CA THR B1197 -93.547 -20.488 165.630 1.00 84.74 A C -ATOM 6376 C THR B1197 -94.501 -19.719 166.531 1.00 87.13 A C -ATOM 6377 O THR B1197 -95.622 -20.159 166.798 1.00 96.69 A O -ATOM 6378 CB THR B1197 -93.706 -19.982 164.187 1.00 90.06 A C -ATOM 6379 CG2 THR B1197 -92.756 -20.703 163.250 1.00 94.57 A C -ATOM 6380 OG1 THR B1197 -95.056 -20.187 163.751 1.00101.40 A O -ATOM 6381 N LEU B1198 -94.041 -18.557 166.991 1.00 84.34 A N -ATOM 6382 CA LEU B1198 -94.853 -17.626 167.758 1.00 83.81 A C -ATOM 6383 C LEU B1198 -94.717 -16.235 167.157 1.00 82.26 A C -ATOM 6384 O LEU B1198 -93.670 -15.882 166.608 1.00 85.05 A O -ATOM 6385 CB LEU B1198 -94.440 -17.588 169.238 1.00 89.54 A C -ATOM 6386 CG LEU B1198 -94.424 -18.893 170.035 1.00 86.90 A C -ATOM 6387 CD1 LEU B1198 -94.017 -18.620 171.474 1.00 83.96 A C -ATOM 6388 CD2 LEU B1198 -95.775 -19.584 169.985 1.00 87.95 A C -ATOM 6389 N LYS B1199 -95.783 -15.446 167.264 1.00 77.31 A N -ATOM 6390 CA LYS B1199 -95.787 -14.066 166.782 1.00 78.66 A C -ATOM 6391 C LYS B1199 -95.668 -13.145 167.991 1.00 84.06 A C -ATOM 6392 O LYS B1199 -96.643 -12.915 168.711 1.00 85.72 A O -ATOM 6393 CB LYS B1199 -97.046 -13.768 165.973 1.00 78.80 A C -ATOM 6394 CG LYS B1199 -97.052 -12.380 165.350 1.00 74.35 A C -ATOM 6395 CD LYS B1199 -98.426 -12.006 164.820 1.00 84.28 A C -ATOM 6396 CE LYS B1199 -98.442 -10.575 164.305 1.00 85.13 A C -ATOM 6397 NZ LYS B1199 -99.824 -10.099 164.024 1.00101.21 A N -ATOM 6398 N VAL B1200 -94.470 -12.617 168.209 1.00 81.62 A N -ATOM 6399 CA VAL B1200 -94.188 -11.745 169.344 1.00 77.44 A C -ATOM 6400 C VAL B1200 -94.394 -10.297 168.925 1.00 80.92 A C -ATOM 6401 O VAL B1200 -93.950 -9.875 167.850 1.00 80.86 A O -ATOM 6402 CB VAL B1200 -92.758 -11.975 169.867 1.00 80.60 A C -ATOM 6403 CG1 VAL B1200 -92.515 -11.161 171.126 1.00 84.32 A C -ATOM 6404 CG2 VAL B1200 -92.522 -13.452 170.127 1.00 77.08 A C -ATOM 6405 N GLU B1201 -95.070 -9.531 169.778 1.00 77.25 A N -ATOM 6406 CA GLU B1201 -95.315 -8.106 169.557 1.00 76.06 A C -ATOM 6407 C GLU B1201 -94.714 -7.344 170.735 1.00 86.01 A C -ATOM 6408 O GLU B1201 -95.404 -7.016 171.702 1.00 92.01 A O -ATOM 6409 CB GLU B1201 -96.813 -7.820 169.395 1.00 80.65 A C -ATOM 6410 CG GLU B1201 -97.487 -8.653 168.316 1.00 89.02 A C -ATOM 6411 CD GLU B1201 -98.817 -8.073 167.875 1.00 95.38 A C -ATOM 6412 OE1 GLU B1201 -99.066 -6.879 168.144 1.00 86.57 A O -ATOM 6413 OE2 GLU B1201 -99.613 -8.812 167.257 1.00 98.27 A O -ATOM 6414 N LEU B1202 -93.416 -7.067 170.645 1.00 91.13 A N -ATOM 6415 CA LEU B1202 -92.705 -6.354 171.699 1.00 79.41 A C -ATOM 6416 C LEU B1202 -93.028 -4.867 171.622 1.00 81.87 A C -ATOM 6417 O LEU B1202 -92.740 -4.214 170.613 1.00 82.48 A O -ATOM 6418 CB LEU B1202 -91.201 -6.585 171.572 1.00 80.32 A C -ATOM 6419 CG LEU B1202 -90.309 -5.813 172.545 1.00 86.90 A C -ATOM 6420 CD1 LEU B1202 -90.497 -6.321 173.967 1.00 80.45 A C -ATOM 6421 CD2 LEU B1202 -88.850 -5.904 172.123 1.00 77.54 A C -ATOM 6422 N THR B1203 -93.623 -4.332 172.686 1.00 85.75 A N -ATOM 6423 CA THR B1203 -93.963 -2.916 172.772 1.00 81.34 A C -ATOM 6424 C THR B1203 -92.902 -2.219 173.617 1.00 82.87 A C -ATOM 6425 O THR B1203 -92.827 -2.430 174.832 1.00 85.94 A O -ATOM 6426 CB THR B1203 -95.355 -2.720 173.369 1.00 85.04 A C -ATOM 6427 CG2 THR B1203 -95.750 -1.252 173.323 1.00 83.80 A C -ATOM 6428 OG1 THR B1203 -96.309 -3.489 172.626 1.00 86.56 A O -ATOM 6429 N ILE B1204 -92.086 -1.392 172.973 1.00 91.78 A N -ATOM 6430 CA ILE B1204 -91.000 -0.685 173.641 1.00 90.12 A C -ATOM 6431 C ILE B1204 -91.503 0.679 174.091 1.00 90.61 A C -ATOM 6432 O ILE B1204 -92.071 1.437 173.295 1.00 94.95 A O -ATOM 6433 CB ILE B1204 -89.781 -0.548 172.713 1.00 80.11 A C -ATOM 6434 CG1 ILE B1204 -89.233 -1.929 172.349 1.00 67.89 A C -ATOM 6435 CG2 ILE B1204 -88.703 0.301 173.368 1.00 92.41 A C -ATOM 6436 CD1 ILE B1204 -88.044 -1.888 171.419 1.00 72.82 A C -ATOM 6437 N THR B1205 -91.296 0.994 175.367 1.00 88.86 A N -ATOM 6438 CA THR B1205 -91.742 2.256 175.945 1.00 93.10 A C -ATOM 6439 C THR B1205 -90.548 2.992 176.538 1.00 97.59 A C -ATOM 6440 O THR B1205 -89.912 2.475 177.473 1.00 99.44 A O -ATOM 6441 CB THR B1205 -92.808 2.022 177.018 1.00 92.42 A C -ATOM 6442 CG2 THR B1205 -93.559 3.313 177.309 1.00100.59 A C -ATOM 6443 OG1 THR B1205 -93.736 1.029 176.565 1.00 86.02 A O -ATOM 6444 N PRO B1206 -90.203 4.179 176.043 1.00 98.46 A N -ATOM 6445 CA PRO B1206 -89.077 4.917 176.625 1.00 98.66 A C -ATOM 6446 C PRO B1206 -89.427 5.463 178.000 1.00 97.51 A C -ATOM 6447 O PRO B1206 -90.549 5.913 178.244 1.00 95.53 A O -ATOM 6448 CB PRO B1206 -88.837 6.047 175.617 1.00 92.07 A C -ATOM 6449 CG PRO B1206 -90.169 6.253 174.981 1.00 94.32 A C -ATOM 6450 CD PRO B1206 -90.808 4.894 174.907 1.00 98.52 A C -ATOM 6451 N ASP B1207 -88.447 5.420 178.903 1.00 96.22 A N -ATOM 6452 CA ASP B1207 -88.633 5.852 180.283 1.00 99.24 A C -ATOM 6453 C ASP B1207 -87.414 6.659 180.738 1.00 97.66 A C -ATOM 6454 O ASP B1207 -86.690 6.288 181.658 1.00 99.74 A O -ATOM 6455 CB ASP B1207 -88.881 4.650 181.195 1.00101.21 A C -ATOM 6456 CG ASP B1207 -89.270 5.055 182.604 1.00 99.67 A C -ATOM 6457 OD1 ASP B1207 -89.686 6.216 182.798 1.00 96.31 A O -ATOM 6458 OD2 ASP B1207 -89.156 4.211 183.518 1.00105.29 A O -ATOM 6459 N PHE B1208 -87.183 7.790 180.077 1.00 90.80 A N -ATOM 6460 CA PHE B1208 -86.092 8.690 180.429 1.00 94.12 A C -ATOM 6461 C PHE B1208 -86.316 10.015 179.713 1.00 97.07 A C -ATOM 6462 O PHE B1208 -87.179 10.134 178.839 1.00 98.77 A O -ATOM 6463 CB PHE B1208 -84.723 8.098 180.073 1.00 95.43 A C -ATOM 6464 CG PHE B1208 -84.499 7.923 178.597 1.00 99.09 A C -ATOM 6465 CD1 PHE B1208 -84.995 6.813 177.934 1.00103.35 A C -ATOM 6466 CD2 PHE B1208 -83.779 8.861 177.876 1.00 98.48 A C -ATOM 6467 CE1 PHE B1208 -84.787 6.647 176.577 1.00 98.57 A C -ATOM 6468 CE2 PHE B1208 -83.568 8.701 176.520 1.00 96.38 A C -ATOM 6469 CZ PHE B1208 -84.072 7.593 175.870 1.00 96.05 A C -ATOM 6470 N GLN B1209 -85.525 11.012 180.099 1.00100.08 A N -ATOM 6471 CA GLN B1209 -85.581 12.333 179.488 1.00102.05 A C -ATOM 6472 C GLN B1209 -84.575 12.408 178.347 1.00100.88 A C -ATOM 6473 O GLN B1209 -83.420 12.001 178.502 1.00103.57 A O -ATOM 6474 CB GLN B1209 -85.294 13.420 180.524 1.00107.09 A C -ATOM 6475 CG GLN B1209 -85.653 14.826 180.070 1.00113.00 A C -ATOM 6476 CD GLN B1209 -87.132 15.126 180.217 1.00124.44 A C -ATOM 6477 NE2 GLN B1209 -87.619 16.094 179.450 1.00123.14 A N -ATOM 6478 OE1 GLN B1209 -87.829 14.494 181.011 1.00128.59 A O -ATOM 6479 N TRP B1210 -85.014 12.931 177.206 1.00 99.52 A N -ATOM 6480 CA TRP B1210 -84.155 13.011 176.035 1.00 97.80 A C -ATOM 6481 C TRP B1210 -83.290 14.264 176.081 1.00101.37 A C -ATOM 6482 O TRP B1210 -83.640 15.267 176.709 1.00103.79 A O -ATOM 6483 CB TRP B1210 -84.988 13.001 174.753 1.00 97.44 A C -ATOM 6484 CG TRP B1210 -84.182 12.708 173.527 1.00 93.75 A C -ATOM 6485 CD1 TRP B1210 -83.621 13.616 172.677 1.00 98.50 A C -ATOM 6486 CD2 TRP B1210 -83.839 11.415 173.015 1.00 93.00 A C -ATOM 6487 CE2 TRP B1210 -83.070 11.616 171.852 1.00 99.76 A C -ATOM 6488 CE3 TRP B1210 -84.109 10.107 173.427 1.00 86.97 A C -ATOM 6489 NE1 TRP B1210 -82.951 12.969 171.668 1.00100.59 A N -ATOM 6490 CZ2 TRP B1210 -82.569 10.558 171.097 1.00 98.87 A C -ATOM 6491 CZ3 TRP B1210 -83.610 9.058 172.677 1.00 81.42 A C -ATOM 6492 CH2 TRP B1210 -82.850 9.290 171.524 1.00 91.58 A C -ATOM 6493 N ASP B1211 -82.145 14.195 175.404 1.00106.40 A N -ATOM 6494 CA ASP B1211 -81.204 15.311 175.358 1.00103.13 A C -ATOM 6495 C ASP B1211 -80.238 15.070 174.211 1.00100.37 A C -ATOM 6496 O ASP B1211 -79.518 14.066 174.212 1.00 96.62 A O -ATOM 6497 CB ASP B1211 -80.450 15.443 176.683 1.00107.17 A C -ATOM 6498 CG ASP B1211 -79.827 16.814 176.870 1.00111.78 A C -ATOM 6499 OD1 ASP B1211 -79.581 17.504 175.858 1.00116.81 A O -ATOM 6500 OD2 ASP B1211 -79.582 17.201 178.032 1.00111.00 A O -ATOM 6501 N GLU B1212 -80.220 15.982 173.235 1.00107.72 A N -ATOM 6502 CA GLU B1212 -79.277 15.857 172.129 1.00113.42 A C -ATOM 6503 C GLU B1212 -77.843 16.119 172.567 1.00115.89 A C -ATOM 6504 O GLU B1212 -76.909 15.705 171.872 1.00121.35 A O -ATOM 6505 CB GLU B1212 -79.660 16.805 170.989 1.00109.64 A C -ATOM 6506 CG GLU B1212 -79.353 18.273 171.248 1.00114.83 A C -ATOM 6507 CD GLU B1212 -80.387 18.952 172.129 1.00125.57 A C -ATOM 6508 OE1 GLU B1212 -81.288 18.258 172.646 1.00123.52 A O -ATOM 6509 OE2 GLU B1212 -80.299 20.186 172.301 1.00133.45 A O -ATOM 6510 N LYS B1213 -77.649 16.801 173.698 1.00112.19 A N -ATOM 6511 CA LYS B1213 -76.305 16.965 174.243 1.00115.05 A C -ATOM 6512 C LYS B1213 -75.761 15.640 174.763 1.00111.02 A C -ATOM 6513 O LYS B1213 -74.563 15.360 174.637 1.00112.02 A O -ATOM 6514 CB LYS B1213 -76.319 18.015 175.355 1.00114.81 A C -ATOM 6515 CG LYS B1213 -75.036 18.086 176.170 1.00121.81 A C -ATOM 6516 CD LYS B1213 -75.292 18.660 177.554 1.00131.83 A C -ATOM 6517 CE LYS B1213 -74.077 18.499 178.454 1.00129.23 A C -ATOM 6518 NZ LYS B1213 -74.382 18.844 179.871 1.00128.00 A N -ATOM 6519 N VAL B1214 -76.627 14.812 175.335 1.00106.37 A N -ATOM 6520 CA VAL B1214 -76.225 13.553 175.952 1.00100.60 A C -ATOM 6521 C VAL B1214 -76.420 12.375 175.007 1.00 98.51 A C -ATOM 6522 O VAL B1214 -75.493 11.602 174.768 1.00 94.46 A O -ATOM 6523 CB VAL B1214 -76.997 13.343 177.274 1.00104.83 A C -ATOM 6524 CG1 VAL B1214 -76.483 12.114 177.994 1.00 94.65 A C -ATOM 6525 CG2 VAL B1214 -76.882 14.576 178.158 1.00107.26 A C -ATOM 6526 N HIS B1215 -77.626 12.221 174.460 1.00 99.19 A N -ATOM 6527 CA HIS B1215 -77.933 11.089 173.593 1.00 95.32 A C -ATOM 6528 C HIS B1215 -77.680 11.395 172.122 1.00105.12 A C -ATOM 6529 O HIS B1215 -77.222 10.521 171.379 1.00100.52 A O -ATOM 6530 CB HIS B1215 -79.389 10.658 173.785 1.00 92.52 A C -ATOM 6531 CG HIS B1215 -79.819 10.601 175.217 1.00 94.18 A C -ATOM 6532 CD2 HIS B1215 -79.679 9.631 176.152 1.00 90.45 A C -ATOM 6533 ND1 HIS B1215 -80.482 11.638 175.837 1.00 91.89 A N -ATOM 6534 CE1 HIS B1215 -80.733 11.310 177.091 1.00 93.69 A C -ATOM 6535 NE2 HIS B1215 -80.256 10.097 177.308 1.00 97.64 A N -ATOM 6536 N GLY B1216 -77.972 12.617 171.688 1.00104.34 A N -ATOM 6537 CA GLY B1216 -77.828 12.975 170.291 1.00101.53 A C -ATOM 6538 C GLY B1216 -79.156 12.988 169.565 1.00102.51 A C -ATOM 6539 O GLY B1216 -80.192 13.302 170.158 1.00102.86 A O -ATOM 6540 N SER B1217 -79.141 12.645 168.280 1.00110.19 A N -ATOM 6541 CA SER B1217 -80.355 12.604 167.477 1.00100.38 A C -ATOM 6542 C SER B1217 -80.987 11.219 167.428 1.00 92.82 A C -ATOM 6543 O SER B1217 -82.037 11.058 166.797 1.00 97.96 A O -ATOM 6544 CB SER B1217 -80.061 13.083 166.051 1.00 96.45 A C -ATOM 6545 OG SER B1217 -79.129 12.230 165.412 1.00106.67 A O -ATOM 6546 N SER B1218 -80.382 10.225 168.072 1.00 93.87 A N -ATOM 6547 CA SER B1218 -80.907 8.866 168.054 1.00 87.52 A C -ATOM 6548 C SER B1218 -80.226 8.058 169.148 1.00 86.82 A C -ATOM 6549 O SER B1218 -79.154 8.423 169.639 1.00 88.55 A O -ATOM 6550 CB SER B1218 -80.701 8.199 166.689 1.00 81.03 A C -ATOM 6551 OG SER B1218 -79.333 8.204 166.320 1.00 77.78 A O -ATOM 6552 N GLU B1219 -80.869 6.954 169.523 1.00 77.18 A N -ATOM 6553 CA GLU B1219 -80.319 6.007 170.487 1.00 77.66 A C -ATOM 6554 C GLU B1219 -80.566 4.601 169.966 1.00 74.94 A C -ATOM 6555 O GLU B1219 -81.718 4.210 169.756 1.00 74.00 A O -ATOM 6556 CB GLU B1219 -80.944 6.189 171.873 1.00 81.94 A C -ATOM 6557 CG GLU B1219 -80.260 7.241 172.729 1.00 83.34 A C -ATOM 6558 CD GLU B1219 -78.801 6.920 172.987 1.00 84.47 A C -ATOM 6559 OE1 GLU B1219 -77.952 7.819 172.811 1.00 83.62 A O -ATOM 6560 OE2 GLU B1219 -78.505 5.766 173.362 1.00 80.85 A O -ATOM 6561 N ALA B1220 -79.491 3.848 169.761 1.00 75.00 A N -ATOM 6562 CA ALA B1220 -79.577 2.524 169.167 1.00 71.36 A C -ATOM 6563 C ALA B1220 -79.687 1.448 170.240 1.00 77.93 A C -ATOM 6564 O ALA B1220 -79.161 1.588 171.347 1.00 86.34 A O -ATOM 6565 CB ALA B1220 -78.358 2.255 168.287 1.00 76.62 A C -ATOM 6566 N PHE B1221 -80.379 0.363 169.894 1.00 75.33 A N -ATOM 6567 CA PHE B1221 -80.571 -0.760 170.799 1.00 79.77 A C -ATOM 6568 C PHE B1221 -80.505 -2.058 170.007 1.00 70.73 A C -ATOM 6569 O PHE B1221 -80.554 -2.066 168.774 1.00 73.71 A O -ATOM 6570 CB PHE B1221 -81.904 -0.657 171.552 1.00 80.96 A C -ATOM 6571 CG PHE B1221 -82.040 0.591 172.375 1.00 76.49 A C -ATOM 6572 CD1 PHE B1221 -81.446 0.682 173.622 1.00 72.48 A C -ATOM 6573 CD2 PHE B1221 -82.761 1.674 171.901 1.00 74.96 A C -ATOM 6574 CE1 PHE B1221 -81.568 1.829 174.382 1.00 82.47 A C -ATOM 6575 CE2 PHE B1221 -82.887 2.824 172.656 1.00 76.09 A C -ATOM 6576 CZ PHE B1221 -82.290 2.902 173.898 1.00 78.57 A C -ATOM 6577 N TRP B1222 -80.393 -3.168 170.735 1.00 66.65 A N -ATOM 6578 CA TRP B1222 -80.335 -4.504 170.151 1.00 70.81 A C -ATOM 6579 C TRP B1222 -81.432 -5.355 170.777 1.00 69.73 A C -ATOM 6580 O TRP B1222 -81.315 -5.772 171.934 1.00 78.74 A O -ATOM 6581 CB TRP B1222 -78.963 -5.142 170.365 1.00 69.77 A C -ATOM 6582 CG TRP B1222 -77.934 -4.715 169.366 1.00 72.68 A C -ATOM 6583 CD1 TRP B1222 -76.860 -3.904 169.589 1.00 73.22 A C -ATOM 6584 CD2 TRP B1222 -77.880 -5.080 167.981 1.00 83.63 A C -ATOM 6585 CE2 TRP B1222 -76.746 -4.452 167.428 1.00 79.73 A C -ATOM 6586 CE3 TRP B1222 -78.680 -5.876 167.156 1.00 83.10 A C -ATOM 6587 NE1 TRP B1222 -76.141 -3.741 168.430 1.00 75.68 A N -ATOM 6588 CZ2 TRP B1222 -76.393 -4.596 166.088 1.00 68.57 A C -ATOM 6589 CZ3 TRP B1222 -78.328 -6.017 165.827 1.00 77.82 A C -ATOM 6590 CH2 TRP B1222 -77.195 -5.380 165.306 1.00 78.10 A C -ATOM 6591 N ILE B1223 -82.493 -5.612 170.015 1.00 67.58 A N -ATOM 6592 CA ILE B1223 -83.581 -6.477 170.467 1.00 67.40 A C -ATOM 6593 C ILE B1223 -83.085 -7.916 170.362 1.00 68.94 A C -ATOM 6594 O ILE B1223 -83.107 -8.516 169.287 1.00 79.04 A O -ATOM 6595 CB ILE B1223 -84.862 -6.260 169.660 1.00 60.63 A C -ATOM 6596 CG1 ILE B1223 -85.330 -4.809 169.778 1.00 62.64 A C -ATOM 6597 CG2 ILE B1223 -85.955 -7.209 170.130 1.00 65.82 A C -ATOM 6598 CD1 ILE B1223 -86.645 -4.538 169.080 1.00 70.60 A C -ATOM 6599 N LEU B1224 -82.630 -8.472 171.480 1.00 69.01 A N -ATOM 6600 CA LEU B1224 -82.131 -9.840 171.540 1.00 72.06 A C -ATOM 6601 C LEU B1224 -83.149 -10.701 172.274 1.00 76.69 A C -ATOM 6602 O LEU B1224 -83.493 -10.412 173.426 1.00 84.35 A O -ATOM 6603 CB LEU B1224 -80.776 -9.900 172.245 1.00 78.67 A C -ATOM 6604 CG LEU B1224 -79.649 -9.014 171.712 1.00 76.54 A C -ATOM 6605 CD1 LEU B1224 -78.410 -9.153 172.582 1.00 70.26 A C -ATOM 6606 CD2 LEU B1224 -79.329 -9.356 170.268 1.00 76.18 A C -ATOM 6607 N VAL B1225 -83.632 -11.748 171.611 1.00 76.48 A N -ATOM 6608 CA VAL B1225 -84.501 -12.739 172.235 1.00 84.74 A C -ATOM 6609 C VAL B1225 -83.749 -14.064 172.272 1.00 79.18 A C -ATOM 6610 O VAL B1225 -83.330 -14.583 171.229 1.00 69.48 A O -ATOM 6611 CB VAL B1225 -85.852 -12.866 171.510 1.00 84.67 A C -ATOM 6612 CG1 VAL B1225 -85.666 -12.958 170.011 1.00 79.05 A C -ATOM 6613 CG2 VAL B1225 -86.619 -14.075 172.028 1.00 86.93 A C -ATOM 6614 N GLU B1226 -83.564 -14.597 173.475 1.00 76.62 A N -ATOM 6615 CA GLU B1226 -82.775 -15.796 173.709 1.00 77.97 A C -ATOM 6616 C GLU B1226 -83.622 -16.841 174.424 1.00 71.09 A C -ATOM 6617 O GLU B1226 -84.742 -16.573 174.867 1.00 75.18 A O -ATOM 6618 CB GLU B1226 -81.519 -15.469 174.528 1.00 83.00 A C -ATOM 6619 CG GLU B1226 -80.804 -14.201 174.078 1.00 81.27 A C -ATOM 6620 CD GLU B1226 -79.735 -13.748 175.054 1.00 90.87 A C -ATOM 6621 OE1 GLU B1226 -78.859 -12.953 174.651 1.00 90.00 A O -ATOM 6622 OE2 GLU B1226 -79.770 -14.182 176.224 1.00 97.79 A O -ATOM 6623 N ASP B1227 -83.071 -18.047 174.536 1.00 71.11 A N -ATOM 6624 CA ASP B1227 -83.759 -19.147 175.199 1.00 82.51 A C -ATOM 6625 C ASP B1227 -83.614 -19.004 176.715 1.00 94.21 A C -ATOM 6626 O ASP B1227 -83.205 -17.959 177.229 1.00 98.86 A O -ATOM 6627 CB ASP B1227 -83.230 -20.484 174.688 1.00 84.35 A C -ATOM 6628 CG ASP B1227 -81.716 -20.522 174.609 1.00 91.48 A C -ATOM 6629 OD1 ASP B1227 -81.078 -19.487 174.893 1.00 97.76 A O -ATOM 6630 OD2 ASP B1227 -81.165 -21.587 174.260 1.00 92.31 A O -ATOM 6631 N VAL B1228 -83.954 -20.065 177.453 1.00 93.70 A N -ATOM 6632 CA VAL B1228 -83.910 -20.008 178.913 1.00104.94 A C -ATOM 6633 C VAL B1228 -82.481 -19.805 179.398 1.00108.80 A C -ATOM 6634 O VAL B1228 -82.199 -18.913 180.206 1.00105.51 A O -ATOM 6635 CB VAL B1228 -84.528 -21.280 179.522 1.00103.50 A C -ATOM 6636 CG1 VAL B1228 -84.209 -21.365 181.007 1.00106.64 A C -ATOM 6637 CG2 VAL B1228 -86.022 -21.297 179.306 1.00 98.44 A C -ATOM 6638 N ASP B1229 -81.557 -20.631 178.910 1.00100.49 A N -ATOM 6639 CA ASP B1229 -80.177 -20.589 179.375 1.00102.11 A C -ATOM 6640 C ASP B1229 -79.415 -19.366 178.883 1.00 98.20 A C -ATOM 6641 O ASP B1229 -78.242 -19.214 179.244 1.00 97.58 A O -ATOM 6642 CB ASP B1229 -79.450 -21.863 178.945 1.00103.31 A C -ATOM 6643 CG ASP B1229 -80.134 -23.120 179.445 1.00111.10 A C -ATOM 6644 OD1 ASP B1229 -80.661 -23.101 180.577 1.00120.64 A O -ATOM 6645 OD2 ASP B1229 -80.146 -24.126 178.705 1.00116.99 A O -ATOM 6646 N SER B1230 -80.044 -18.501 178.085 1.00 91.98 A N -ATOM 6647 CA SER B1230 -79.399 -17.309 177.535 1.00 91.43 A C -ATOM 6648 C SER B1230 -78.112 -17.678 176.800 1.00 98.99 A C -ATOM 6649 O SER B1230 -77.065 -17.048 176.965 1.00 95.49 A O -ATOM 6650 CB SER B1230 -79.135 -16.272 178.628 1.00 86.88 A C -ATOM 6651 OG SER B1230 -80.350 -15.748 179.136 1.00 90.17 A O -ATOM 6652 N GLU B1231 -78.201 -18.724 175.979 1.00 97.11 A N -ATOM 6653 CA GLU B1231 -77.058 -19.238 175.237 1.00 98.38 A C -ATOM 6654 C GLU B1231 -77.184 -19.081 173.731 1.00 97.72 A C -ATOM 6655 O GLU B1231 -76.165 -18.949 173.052 1.00 94.19 A O -ATOM 6656 CB GLU B1231 -76.839 -20.722 175.558 1.00 98.47 A C -ATOM 6657 CG GLU B1231 -76.509 -21.003 177.013 1.00102.97 A C -ATOM 6658 CD GLU B1231 -76.411 -22.488 177.311 1.00113.96 A C -ATOM 6659 OE1 GLU B1231 -76.480 -23.293 176.359 1.00110.12 A O -ATOM 6660 OE2 GLU B1231 -76.265 -22.849 178.498 1.00115.78 A O -ATOM 6661 N VAL B1232 -78.402 -19.092 173.195 1.00 91.17 A N -ATOM 6662 CA VAL B1232 -78.640 -19.007 171.760 1.00 86.55 A C -ATOM 6663 C VAL B1232 -79.569 -17.833 171.494 1.00 83.46 A C -ATOM 6664 O VAL B1232 -80.647 -17.738 172.093 1.00 85.40 A O -ATOM 6665 CB VAL B1232 -79.240 -20.312 171.205 1.00 76.81 A C -ATOM 6666 CG1 VAL B1232 -79.706 -20.116 169.772 1.00 86.35 A C -ATOM 6667 CG2 VAL B1232 -78.228 -21.443 171.296 1.00 88.16 A C -ATOM 6668 N ILE B1233 -79.151 -16.943 170.597 1.00 82.46 A N -ATOM 6669 CA ILE B1233 -79.979 -15.825 170.160 1.00 80.78 A C -ATOM 6670 C ILE B1233 -80.852 -16.336 169.018 1.00 85.29 A C -ATOM 6671 O ILE B1233 -80.430 -16.364 167.862 1.00 93.31 A O -ATOM 6672 CB ILE B1233 -79.134 -14.624 169.735 1.00 75.23 A C -ATOM 6673 CG1 ILE B1233 -78.241 -14.167 170.886 1.00 82.46 A C -ATOM 6674 CG2 ILE B1233 -80.030 -13.482 169.283 1.00 76.12 A C -ATOM 6675 CD1 ILE B1233 -77.465 -12.904 170.595 1.00 85.23 A C -ATOM 6676 N LEU B1234 -82.075 -16.757 169.350 1.00 84.92 A N -ATOM 6677 CA LEU B1234 -82.989 -17.282 168.342 1.00 86.27 A C -ATOM 6678 C LEU B1234 -83.413 -16.223 167.335 1.00 76.82 A C -ATOM 6679 O LEU B1234 -83.787 -16.572 166.210 1.00 82.62 A O -ATOM 6680 CB LEU B1234 -84.222 -17.886 169.018 1.00 82.96 A C -ATOM 6681 CG LEU B1234 -83.985 -19.147 169.853 1.00 69.31 A C -ATOM 6682 CD1 LEU B1234 -85.263 -19.584 170.552 1.00 80.45 A C -ATOM 6683 CD2 LEU B1234 -83.431 -20.270 168.991 1.00 71.80 A C -ATOM 6684 N HIS B1235 -83.369 -14.947 167.711 1.00 76.52 A N -ATOM 6685 CA HIS B1235 -83.686 -13.860 166.798 1.00 82.87 A C -ATOM 6686 C HIS B1235 -83.092 -12.574 167.352 1.00 79.99 A C -ATOM 6687 O HIS B1235 -82.951 -12.413 168.567 1.00 79.41 A O -ATOM 6688 CB HIS B1235 -85.199 -13.715 166.593 1.00 68.29 A C -ATOM 6689 CG HIS B1235 -85.587 -12.500 165.811 1.00 76.03 A C -ATOM 6690 CD2 HIS B1235 -85.998 -11.275 166.213 1.00 83.02 A C -ATOM 6691 ND1 HIS B1235 -85.564 -12.463 164.433 1.00 70.18 A N -ATOM 6692 CE1 HIS B1235 -85.949 -11.269 164.021 1.00 77.15 A C -ATOM 6693 NE2 HIS B1235 -86.218 -10.528 165.081 1.00 71.74 A N -ATOM 6694 N HIS B1236 -82.738 -11.664 166.448 1.00 80.70 A N -ATOM 6695 CA HIS B1236 -82.134 -10.400 166.840 1.00 74.11 A C -ATOM 6696 C HIS B1236 -82.356 -9.383 165.732 1.00 74.59 A C -ATOM 6697 O HIS B1236 -82.312 -9.731 164.549 1.00 90.11 A O -ATOM 6698 CB HIS B1236 -80.636 -10.563 167.120 1.00 80.81 A C -ATOM 6699 CG HIS B1236 -79.829 -10.911 165.909 1.00 74.55 A C -ATOM 6700 CD2 HIS B1236 -79.406 -12.106 165.433 1.00 76.66 A C -ATOM 6701 ND1 HIS B1236 -79.366 -9.962 165.023 1.00 70.52 A N -ATOM 6702 CE1 HIS B1236 -78.691 -10.556 164.056 1.00 85.48 A C -ATOM 6703 NE2 HIS B1236 -78.700 -11.857 164.281 1.00 91.48 A N -ATOM 6704 N GLU B1237 -82.592 -8.132 166.120 1.00 59.25 A N -ATOM 6705 CA GLU B1237 -82.716 -7.058 165.148 1.00 79.55 A C -ATOM 6706 C GLU B1237 -82.338 -5.735 165.797 1.00 72.31 A C -ATOM 6707 O GLU B1237 -82.453 -5.563 167.013 1.00 73.20 A O -ATOM 6708 CB GLU B1237 -84.127 -6.987 164.552 1.00 84.71 A C -ATOM 6709 CG GLU B1237 -85.245 -6.769 165.547 1.00 72.78 A C -ATOM 6710 CD GLU B1237 -86.609 -6.893 164.898 1.00 79.88 A C -ATOM 6711 OE1 GLU B1237 -87.001 -8.027 164.548 1.00 72.62 A O -ATOM 6712 OE2 GLU B1237 -87.282 -5.856 164.721 1.00 82.83 A O -ATOM 6713 N TYR B1238 -81.889 -4.804 164.960 1.00 76.09 A N -ATOM 6714 CA TYR B1238 -81.338 -3.528 165.404 1.00 76.07 A C -ATOM 6715 C TYR B1238 -82.464 -2.503 165.486 1.00 69.50 A C -ATOM 6716 O TYR B1238 -82.965 -2.036 164.458 1.00 83.13 A O -ATOM 6717 CB TYR B1238 -80.237 -3.086 164.442 1.00 82.74 A C -ATOM 6718 CG TYR B1238 -79.681 -1.697 164.659 1.00 76.63 A C -ATOM 6719 CD1 TYR B1238 -78.624 -1.478 165.533 1.00 69.88 A C -ATOM 6720 CD2 TYR B1238 -80.190 -0.609 163.962 1.00 71.35 A C -ATOM 6721 CE1 TYR B1238 -78.104 -0.210 165.719 1.00 71.77 A C -ATOM 6722 CE2 TYR B1238 -79.679 0.658 164.141 1.00 75.18 A C -ATOM 6723 CZ TYR B1238 -78.638 0.854 165.019 1.00 76.09 A C -ATOM 6724 OH TYR B1238 -78.131 2.121 165.191 1.00 80.98 A O -ATOM 6725 N PHE B1239 -82.862 -2.155 166.707 1.00 65.68 A N -ATOM 6726 CA PHE B1239 -83.923 -1.183 166.931 1.00 72.04 A C -ATOM 6727 C PHE B1239 -83.325 0.205 167.123 1.00 74.03 A C -ATOM 6728 O PHE B1239 -82.356 0.373 167.871 1.00 80.47 A O -ATOM 6729 CB PHE B1239 -84.762 -1.569 168.151 1.00 74.13 A C -ATOM 6730 CG PHE B1239 -85.658 -0.468 168.646 1.00 73.58 A C -ATOM 6731 CD1 PHE B1239 -86.757 -0.065 167.906 1.00 71.37 A C -ATOM 6732 CD2 PHE B1239 -85.404 0.160 169.854 1.00 75.10 A C -ATOM 6733 CE1 PHE B1239 -87.585 0.946 168.360 1.00 65.07 A C -ATOM 6734 CE2 PHE B1239 -86.228 1.171 170.314 1.00 75.33 A C -ATOM 6735 CZ PHE B1239 -87.320 1.565 169.565 1.00 71.72 A C -ATOM 6736 N LEU B1240 -83.906 1.193 166.449 1.00 69.65 A N -ATOM 6737 CA LEU B1240 -83.460 2.575 166.535 1.00 75.54 A C -ATOM 6738 C LEU B1240 -84.540 3.427 167.188 1.00 71.31 A C -ATOM 6739 O LEU B1240 -85.736 3.192 166.991 1.00 77.27 A O -ATOM 6740 CB LEU B1240 -83.122 3.132 165.149 1.00 81.70 A C -ATOM 6741 CG LEU B1240 -82.265 4.400 165.127 1.00 73.18 A C -ATOM 6742 CD1 LEU B1240 -80.812 4.071 165.433 1.00 70.09 A C -ATOM 6743 CD2 LEU B1240 -82.389 5.111 163.789 1.00 89.29 A C -ATOM 6744 N LEU B1241 -84.110 4.418 167.965 1.00 73.83 A N -ATOM 6745 CA LEU B1241 -85.009 5.322 168.680 1.00 83.15 A C -ATOM 6746 C LEU B1241 -84.644 6.747 168.274 1.00 78.96 A C -ATOM 6747 O LEU B1241 -83.713 7.338 168.830 1.00 75.69 A O -ATOM 6748 CB LEU B1241 -84.899 5.115 170.190 1.00 83.20 A C -ATOM 6749 CG LEU B1241 -86.114 5.428 171.068 1.00 68.82 A C -ATOM 6750 CD1 LEU B1241 -85.938 4.807 172.443 1.00 74.36 A C -ATOM 6751 CD2 LEU B1241 -86.343 6.926 171.191 1.00 74.71 A C -ATOM 6752 N LYS B1242 -85.377 7.296 167.309 1.00 79.03 A N -ATOM 6753 CA LYS B1242 -85.086 8.635 166.821 1.00 87.86 A C -ATOM 6754 C LYS B1242 -85.475 9.685 167.860 1.00 89.50 A C -ATOM 6755 O LYS B1242 -86.243 9.429 168.791 1.00 84.98 A O -ATOM 6756 CB LYS B1242 -85.812 8.895 165.501 1.00 86.69 A C -ATOM 6757 CG LYS B1242 -85.472 7.896 164.404 1.00 85.68 A C -ATOM 6758 CD LYS B1242 -85.912 8.397 163.038 1.00106.82 A C -ATOM 6759 CE LYS B1242 -85.694 7.342 161.963 1.00108.17 A C -ATOM 6760 NZ LYS B1242 -86.621 6.187 162.117 1.00106.10 A N -ATOM 6761 N ALA B1243 -84.931 10.891 167.681 1.00 96.44 A N -ATOM 6762 CA ALA B1243 -85.100 11.947 168.674 1.00 92.54 A C -ATOM 6763 C ALA B1243 -86.482 12.586 168.593 1.00 97.80 A C -ATOM 6764 O ALA B1243 -87.143 12.779 169.619 1.00 98.23 A O -ATOM 6765 CB ALA B1243 -84.010 13.007 168.501 1.00100.13 A C -ATOM 6766 N LYS B1244 -86.932 12.931 167.384 1.00101.39 A N -ATOM 6767 CA LYS B1244 -88.216 13.611 167.243 1.00 90.62 A C -ATOM 6768 C LYS B1244 -89.394 12.712 167.594 1.00 96.22 A C -ATOM 6769 O LYS B1244 -90.468 13.224 167.931 1.00 99.24 A O -ATOM 6770 CB LYS B1244 -88.372 14.158 165.823 1.00 99.61 A C -ATOM 6771 CG LYS B1244 -87.928 13.209 164.724 1.00105.71 A C -ATOM 6772 CD LYS B1244 -88.051 13.871 163.360 1.00112.84 A C -ATOM 6773 CE LYS B1244 -87.444 13.013 162.263 1.00114.99 A C -ATOM 6774 NZ LYS B1244 -87.567 13.658 160.927 1.00118.27 A N -ATOM 6775 N TYR B1245 -89.223 11.394 167.527 1.00 95.70 A N -ATOM 6776 CA TYR B1245 -90.236 10.436 167.958 1.00101.18 A C -ATOM 6777 C TYR B1245 -89.786 9.704 169.220 1.00 99.69 A C -ATOM 6778 O TYR B1245 -89.987 8.496 169.363 1.00 98.88 A O -ATOM 6779 CB TYR B1245 -90.555 9.439 166.847 1.00 99.15 A C -ATOM 6780 CG TYR B1245 -90.497 10.022 165.452 1.00100.14 A C -ATOM 6781 CD1 TYR B1245 -91.331 11.067 165.078 1.00 97.90 A C -ATOM 6782 CD2 TYR B1245 -89.613 9.519 164.506 1.00106.90 A C -ATOM 6783 CE1 TYR B1245 -91.281 11.601 163.804 1.00104.85 A C -ATOM 6784 CE2 TYR B1245 -89.556 10.045 163.229 1.00107.81 A C -ATOM 6785 CZ TYR B1245 -90.393 11.085 162.883 1.00110.41 A C -ATOM 6786 OH TYR B1245 -90.340 11.612 161.613 1.00114.21 A O -ATOM 6787 N ALA B1246 -89.172 10.438 170.148 1.00 98.94 A N -ATOM 6788 CA ALA B1246 -88.576 9.846 171.340 1.00 98.77 A C -ATOM 6789 C ALA B1246 -89.619 9.196 172.239 1.00107.70 A C -ATOM 6790 O ALA B1246 -89.669 7.967 172.348 1.00110.66 A O -ATOM 6791 CB ALA B1246 -87.797 10.902 172.127 1.00100.10 A C -ATOM 6792 N GLN B1247 -90.456 10.009 172.885 1.00111.99 A N -ATOM 6793 CA GLN B1247 -91.410 9.495 173.861 1.00109.37 A C -ATOM 6794 C GLN B1247 -92.565 8.725 173.234 1.00109.86 A C -ATOM 6795 O GLN B1247 -93.395 8.189 173.978 1.00105.66 A O -ATOM 6796 CB GLN B1247 -91.955 10.640 174.716 1.00107.03 A C -ATOM 6797 CG GLN B1247 -91.004 11.093 175.812 1.00104.42 A C -ATOM 6798 CD GLN B1247 -91.699 11.897 176.892 1.00108.91 A C -ATOM 6799 NE2 GLN B1247 -91.463 11.531 178.147 1.00102.03 A N -ATOM 6800 OE1 GLN B1247 -92.441 12.836 176.604 1.00105.60 A O -ATOM 6801 N ASP B1248 -92.649 8.654 171.908 1.00112.46 A N -ATOM 6802 CA ASP B1248 -93.677 7.843 171.275 1.00110.32 A C -ATOM 6803 C ASP B1248 -93.409 6.360 171.522 1.00111.52 A C -ATOM 6804 O ASP B1248 -92.276 5.934 171.760 1.00113.22 A O -ATOM 6805 CB ASP B1248 -93.739 8.126 169.774 1.00110.93 A C -ATOM 6806 CG ASP B1248 -94.137 9.556 169.466 1.00109.43 A C -ATOM 6807 OD1 ASP B1248 -94.879 10.154 170.273 1.00112.96 A O -ATOM 6808 OD2 ASP B1248 -93.710 10.081 168.416 1.00 94.03 A O -ATOM 6809 N GLU B1249 -94.477 5.568 171.466 1.00109.38 A N -ATOM 6810 CA GLU B1249 -94.388 4.138 171.725 1.00110.50 A C -ATOM 6811 C GLU B1249 -94.184 3.385 170.417 1.00101.68 A C -ATOM 6812 O GLU B1249 -94.866 3.655 169.423 1.00 94.03 A O -ATOM 6813 CB GLU B1249 -95.646 3.639 172.439 1.00115.48 A C -ATOM 6814 CG GLU B1249 -95.392 2.489 173.400 1.00104.15 A C -ATOM 6815 CD GLU B1249 -96.621 2.121 174.208 1.00121.00 A C -ATOM 6816 OE1 GLU B1249 -97.704 1.959 173.607 1.00121.43 A O -ATOM 6817 OE2 GLU B1249 -96.504 1.995 175.445 1.00123.69 A O -ATOM 6818 N HIS B1250 -93.246 2.441 170.424 1.00 95.95 A N -ATOM 6819 CA HIS B1250 -92.883 1.673 169.242 1.00 83.14 A C -ATOM 6820 C HIS B1250 -93.203 0.202 169.463 1.00 75.23 A C -ATOM 6821 O HIS B1250 -92.940 -0.346 170.539 1.00 86.25 A O -ATOM 6822 CB HIS B1250 -91.397 1.841 168.909 1.00 88.14 A C -ATOM 6823 CG HIS B1250 -90.977 3.267 168.723 1.00 97.09 A C -ATOM 6824 CD2 HIS B1250 -90.586 3.943 167.617 1.00 96.08 A C -ATOM 6825 ND1 HIS B1250 -90.928 4.171 169.762 1.00 85.85 A N -ATOM 6826 CE1 HIS B1250 -90.526 5.343 169.304 1.00 92.52 A C -ATOM 6827 NE2 HIS B1250 -90.312 5.232 168.005 1.00104.61 A N -ATOM 6828 N LEU B1251 -93.768 -0.434 168.440 1.00 82.50 A N -ATOM 6829 CA LEU B1251 -94.159 -1.838 168.493 1.00 83.68 A C -ATOM 6830 C LEU B1251 -93.375 -2.609 167.442 1.00 87.17 A C -ATOM 6831 O LEU B1251 -93.533 -2.364 166.241 1.00 80.71 A O -ATOM 6832 CB LEU B1251 -95.665 -1.997 168.270 1.00 75.64 A C -ATOM 6833 CG LEU B1251 -96.205 -3.427 168.210 1.00 79.18 A C -ATOM 6834 CD1 LEU B1251 -95.797 -4.212 169.446 1.00 80.99 A C -ATOM 6835 CD2 LEU B1251 -97.717 -3.420 168.052 1.00 81.19 A C -ATOM 6836 N ILE B1252 -92.537 -3.538 167.894 1.00 73.81 A N -ATOM 6837 CA ILE B1252 -91.715 -4.363 167.015 1.00 70.50 A C -ATOM 6838 C ILE B1252 -92.354 -5.740 166.914 1.00 75.46 A C -ATOM 6839 O ILE B1252 -92.631 -6.381 167.936 1.00 76.67 A O -ATOM 6840 CB ILE B1252 -90.267 -4.457 167.528 1.00 80.64 A C -ATOM 6841 CG1 ILE B1252 -89.471 -3.204 167.146 1.00 79.28 A C -ATOM 6842 CG2 ILE B1252 -89.583 -5.701 166.987 1.00 80.20 A C -ATOM 6843 CD1 ILE B1252 -89.760 -1.990 168.004 1.00 73.92 A C -ATOM 6844 N THR B1253 -92.590 -6.196 165.686 1.00 83.75 A N -ATOM 6845 CA THR B1253 -93.281 -7.454 165.423 1.00 79.74 A C -ATOM 6846 C THR B1253 -92.307 -8.423 164.763 1.00 81.59 A C -ATOM 6847 O THR B1253 -91.908 -8.221 163.611 1.00 98.01 A O -ATOM 6848 CB THR B1253 -94.505 -7.225 164.539 1.00 70.72 A C -ATOM 6849 CG2 THR B1253 -95.453 -8.410 164.628 1.00 77.57 A C -ATOM 6850 OG1 THR B1253 -95.189 -6.041 164.966 1.00 74.31 A O -ATOM 6851 N PHE B1254 -91.932 -9.474 165.488 1.00 72.73 A N -ATOM 6852 CA PHE B1254 -91.044 -10.510 164.979 1.00 75.45 A C -ATOM 6853 C PHE B1254 -91.603 -11.879 165.351 1.00 74.54 A C -ATOM 6854 O PHE B1254 -92.618 -11.994 166.045 1.00 82.81 A O -ATOM 6855 CB PHE B1254 -89.613 -10.332 165.509 1.00 80.05 A C -ATOM 6856 CG PHE B1254 -89.512 -10.328 167.010 1.00 83.78 A C -ATOM 6857 CD1 PHE B1254 -89.620 -9.144 167.720 1.00 82.79 A C -ATOM 6858 CD2 PHE B1254 -89.292 -11.504 167.708 1.00 82.62 A C -ATOM 6859 CE1 PHE B1254 -89.522 -9.133 169.099 1.00 78.71 A C -ATOM 6860 CE2 PHE B1254 -89.193 -11.499 169.088 1.00 83.66 A C -ATOM 6861 CZ PHE B1254 -89.308 -10.312 169.783 1.00 75.22 A C -ATOM 6862 N PHE B1255 -90.929 -12.927 164.880 1.00 76.08 A N -ATOM 6863 CA PHE B1255 -91.351 -14.301 165.104 1.00 76.95 A C -ATOM 6864 C PHE B1255 -90.211 -15.092 165.726 1.00 77.64 A C -ATOM 6865 O PHE B1255 -89.040 -14.865 165.405 1.00 82.78 A O -ATOM 6866 CB PHE B1255 -91.799 -14.969 163.796 1.00 79.40 A C -ATOM 6867 CG PHE B1255 -93.003 -14.325 163.165 1.00 80.41 A C -ATOM 6868 CD1 PHE B1255 -92.865 -13.209 162.356 1.00 85.45 A C -ATOM 6869 CD2 PHE B1255 -94.271 -14.841 163.376 1.00 86.70 A C -ATOM 6870 CE1 PHE B1255 -93.971 -12.615 161.774 1.00 89.50 A C -ATOM 6871 CE2 PHE B1255 -95.380 -14.252 162.796 1.00 90.48 A C -ATOM 6872 CZ PHE B1255 -95.230 -13.138 161.994 1.00 87.19 A C -ATOM 6873 N VAL B1256 -90.557 -16.021 166.613 1.00 81.13 A N -ATOM 6874 CA VAL B1256 -89.566 -16.844 167.305 1.00 78.59 A C -ATOM 6875 C VAL B1256 -89.953 -18.314 167.185 1.00 77.28 A C -ATOM 6876 O VAL B1256 -91.147 -18.638 167.109 1.00 85.19 A O -ATOM 6877 CB VAL B1256 -89.427 -16.433 168.780 1.00 87.19 A C -ATOM 6878 CG1 VAL B1256 -88.895 -15.013 168.891 1.00 79.83 A C -ATOM 6879 CG2 VAL B1256 -90.761 -16.568 169.500 1.00 78.20 A C -ATOM 6880 N PRO B1257 -88.989 -19.231 167.156 1.00 73.30 A N -ATOM 6881 CA PRO B1257 -89.316 -20.657 167.110 1.00 79.02 A C -ATOM 6882 C PRO B1257 -89.455 -21.274 168.493 1.00 87.65 A C -ATOM 6883 O PRO B1257 -88.871 -20.819 169.478 1.00 91.89 A O -ATOM 6884 CB PRO B1257 -88.111 -21.253 166.369 1.00 79.04 A C -ATOM 6885 CG PRO B1257 -86.978 -20.379 166.786 1.00 77.50 A C -ATOM 6886 CD PRO B1257 -87.548 -18.988 166.962 1.00 71.24 A C -ATOM 6887 N VAL B1258 -90.255 -22.340 168.550 1.00 93.33 A N -ATOM 6888 CA VAL B1258 -90.454 -23.123 169.761 1.00 94.08 A C -ATOM 6889 C VAL B1258 -90.340 -24.600 169.404 1.00 98.17 A C -ATOM 6890 O VAL B1258 -90.278 -24.977 168.234 1.00108.81 A O -ATOM 6891 CB VAL B1258 -91.808 -22.828 170.440 1.00 84.70 A C -ATOM 6892 CG1 VAL B1258 -91.775 -21.470 171.122 1.00 73.66 A C -ATOM 6893 CG2 VAL B1258 -92.937 -22.893 169.426 1.00 88.16 A C -ATOM 6894 N PHE B1259 -90.313 -25.440 170.437 1.00103.27 A N -ATOM 6895 CA PHE B1259 -90.125 -26.873 170.259 1.00113.85 A C -ATOM 6896 C PHE B1259 -91.052 -27.629 171.202 1.00117.76 A C -ATOM 6897 O PHE B1259 -91.667 -27.050 172.102 1.00115.07 A O -ATOM 6898 CB PHE B1259 -88.661 -27.271 170.485 1.00114.72 A C -ATOM 6899 CG PHE B1259 -87.694 -26.533 169.603 1.00119.58 A C -ATOM 6900 CD1 PHE B1259 -87.428 -26.980 168.319 1.00123.76 A C -ATOM 6901 CD2 PHE B1259 -87.061 -25.386 170.053 1.00122.27 A C -ATOM 6902 CE1 PHE B1259 -86.543 -26.300 167.503 1.00124.97 A C -ATOM 6903 CE2 PHE B1259 -86.175 -24.702 169.241 1.00123.84 A C -ATOM 6904 CZ PHE B1259 -85.916 -25.160 167.964 1.00125.14 A C -ATOM 6905 N GLU B1260 -91.146 -28.947 170.982 1.00121.06 A N -ATOM 6906 CA GLU B1260 -92.100 -29.750 171.748 1.00114.53 A C -ATOM 6907 C GLU B1260 -91.741 -29.821 173.227 1.00122.75 A C -ATOM 6908 O GLU B1260 -92.634 -29.603 174.065 1.00133.56 A O -ATOM 6909 CB GLU B1260 -92.236 -31.142 171.120 1.00123.55 A C -ATOM 6910 CG GLU B1260 -93.459 -31.924 171.584 1.00128.14 A C -ATOM 6911 CD GLU B1260 -94.734 -31.531 170.854 1.00131.16 A C -ATOM 6912 OE1 GLU B1260 -94.954 -30.323 170.622 1.00127.17 A O -ATOM 6913 OE2 GLU B1260 -95.521 -32.437 170.507 1.00123.95 A O -ATOM 6914 N PRO B1261 -90.488 -30.117 173.633 1.00121.99 A N -ATOM 6915 CA PRO B1261 -90.143 -29.950 175.051 1.00116.18 A C -ATOM 6916 C PRO B1261 -90.100 -28.476 175.417 1.00111.41 A C -ATOM 6917 O PRO B1261 -89.027 -27.913 175.655 1.00118.70 A O -ATOM 6918 CB PRO B1261 -88.764 -30.611 175.164 1.00120.48 A C -ATOM 6919 CG PRO B1261 -88.192 -30.504 173.800 1.00128.49 A C -ATOM 6920 CD PRO B1261 -89.355 -30.665 172.863 1.00120.51 A C -ATOM 6921 N LEU B1262 -91.270 -27.851 175.460 1.00107.40 A N -ATOM 6922 CA LEU B1262 -91.369 -26.400 175.546 1.00103.30 A C -ATOM 6923 C LEU B1262 -90.804 -25.894 176.867 1.00106.61 A C -ATOM 6924 O LEU B1262 -91.322 -26.256 177.932 1.00106.74 A O -ATOM 6925 CB LEU B1262 -92.823 -25.968 175.389 1.00106.57 A C -ATOM 6926 CG LEU B1262 -93.074 -24.483 175.125 1.00100.23 A C -ATOM 6927 CD1 LEU B1262 -92.258 -24.008 173.936 1.00100.27 A C -ATOM 6928 CD2 LEU B1262 -94.555 -24.228 174.894 1.00 92.65 A C -ATOM 6929 N PRO B1263 -89.760 -25.072 176.851 1.00109.29 A N -ATOM 6930 CA PRO B1263 -89.230 -24.513 178.095 1.00109.25 A C -ATOM 6931 C PRO B1263 -90.222 -23.546 178.714 1.00111.73 A C -ATOM 6932 O PRO B1263 -91.128 -23.050 178.027 1.00110.00 A O -ATOM 6933 CB PRO B1263 -87.952 -23.792 177.638 1.00101.05 A C -ATOM 6934 CG PRO B1263 -88.201 -23.465 176.208 1.00101.94 A C -ATOM 6935 CD PRO B1263 -89.013 -24.607 175.669 1.00112.62 A C -ATOM 6936 N PRO B1264 -90.092 -23.254 180.011 1.00111.65 A N -ATOM 6937 CA PRO B1264 -91.094 -22.394 180.658 1.00109.56 A C -ATOM 6938 C PRO B1264 -91.058 -20.952 180.184 1.00104.00 A C -ATOM 6939 O PRO B1264 -92.115 -20.313 180.118 1.00102.30 A O -ATOM 6940 CB PRO B1264 -90.740 -22.506 182.148 1.00120.04 A C -ATOM 6941 CG PRO B1264 -89.285 -22.833 182.158 1.00115.06 A C -ATOM 6942 CD PRO B1264 -89.063 -23.714 180.960 1.00111.55 A C -ATOM 6943 N GLN B1265 -89.885 -20.419 179.848 1.00 98.86 A N -ATOM 6944 CA GLN B1265 -89.741 -19.008 179.525 1.00 97.60 A C -ATOM 6945 C GLN B1265 -88.895 -18.832 178.272 1.00 98.53 A C -ATOM 6946 O GLN B1265 -88.240 -19.761 177.794 1.00102.68 A O -ATOM 6947 CB GLN B1265 -89.091 -18.231 180.680 1.00 99.13 A C -ATOM 6948 CG GLN B1265 -89.750 -18.406 182.034 1.00115.12 A C -ATOM 6949 CD GLN B1265 -88.798 -18.105 183.175 1.00124.64 A C -ATOM 6950 NE2 GLN B1265 -89.323 -17.531 184.250 1.00138.78 A N -ATOM 6951 OE1 GLN B1265 -87.601 -18.382 183.088 1.00116.86 A O -ATOM 6952 N TYR B1266 -88.941 -17.619 177.736 1.00 99.94 A N -ATOM 6953 CA TYR B1266 -87.920 -17.055 176.864 1.00 86.60 A C -ATOM 6954 C TYR B1266 -87.439 -15.752 177.496 1.00 89.97 A C -ATOM 6955 O TYR B1266 -87.860 -15.383 178.593 1.00103.26 A O -ATOM 6956 CB TYR B1266 -88.449 -16.831 175.442 1.00 85.54 A C -ATOM 6957 CG TYR B1266 -88.325 -18.038 174.532 1.00 92.80 A C -ATOM 6958 CD1 TYR B1266 -87.611 -19.162 174.927 1.00 92.20 A C -ATOM 6959 CD2 TYR B1266 -88.904 -18.043 173.269 1.00 93.30 A C -ATOM 6960 CE1 TYR B1266 -87.493 -20.264 174.100 1.00 94.23 A C -ATOM 6961 CE2 TYR B1266 -88.792 -19.141 172.434 1.00 90.18 A C -ATOM 6962 CZ TYR B1266 -88.084 -20.248 172.854 1.00 95.48 A C -ATOM 6963 OH TYR B1266 -87.965 -21.342 172.029 1.00 94.08 A O -ATOM 6964 N PHE B1267 -86.549 -15.047 176.804 1.00 87.92 A N -ATOM 6965 CA PHE B1267 -86.007 -13.797 177.327 1.00 84.12 A C -ATOM 6966 C PHE B1267 -85.799 -12.820 176.184 1.00 86.47 A C -ATOM 6967 O PHE B1267 -85.069 -13.120 175.236 1.00 75.42 A O -ATOM 6968 CB PHE B1267 -84.692 -14.034 178.076 1.00 86.81 A C -ATOM 6969 CG PHE B1267 -84.855 -14.811 179.350 1.00 90.25 A C -ATOM 6970 CD1 PHE B1267 -85.503 -14.251 180.438 1.00 94.21 A C -ATOM 6971 CD2 PHE B1267 -84.362 -16.100 179.459 1.00 92.22 A C -ATOM 6972 CE1 PHE B1267 -85.657 -14.963 181.612 1.00100.54 A C -ATOM 6973 CE2 PHE B1267 -84.512 -16.816 180.630 1.00 97.09 A C -ATOM 6974 CZ PHE B1267 -85.160 -16.247 181.708 1.00107.69 A C -ATOM 6975 N ILE B1268 -86.432 -11.656 176.280 1.00 88.23 A N -ATOM 6976 CA ILE B1268 -86.270 -10.576 175.314 1.00 79.48 A C -ATOM 6977 C ILE B1268 -85.409 -9.511 175.981 1.00 88.47 A C -ATOM 6978 O ILE B1268 -85.914 -8.657 176.718 1.00 94.60 A O -ATOM 6979 CB ILE B1268 -87.616 -10.004 174.857 1.00 77.51 A C -ATOM 6980 CG1 ILE B1268 -88.494 -11.108 174.267 1.00 79.40 A C -ATOM 6981 CG2 ILE B1268 -87.404 -8.893 173.839 1.00 84.69 A C -ATOM 6982 CD1 ILE B1268 -89.849 -10.622 173.799 1.00 81.48 A C -ATOM 6983 N ARG B1269 -84.104 -9.558 175.730 1.00 85.23 A N -ATOM 6984 CA ARG B1269 -83.160 -8.598 176.288 1.00 86.44 A C -ATOM 6985 C ARG B1269 -82.907 -7.498 175.265 1.00 84.57 A C -ATOM 6986 O ARG B1269 -82.511 -7.779 174.129 1.00 86.98 A O -ATOM 6987 CB ARG B1269 -81.849 -9.281 176.678 1.00 87.54 A C -ATOM 6988 CG ARG B1269 -82.031 -10.610 177.396 1.00 92.36 A C -ATOM 6989 CD ARG B1269 -80.704 -11.177 177.884 1.00 98.83 A C -ATOM 6990 NE ARG B1269 -79.655 -11.093 176.871 1.00103.16 A N -ATOM 6991 CZ ARG B1269 -78.594 -10.297 176.958 1.00104.48 A C -ATOM 6992 NH1 ARG B1269 -78.436 -9.514 178.017 1.00106.94 A N -ATOM 6993 NH2 ARG B1269 -77.689 -10.284 175.989 1.00 97.99 A N -ATOM 6994 N VAL B1270 -83.139 -6.252 175.667 1.00 79.31 A N -ATOM 6995 CA VAL B1270 -82.910 -5.091 174.815 1.00 73.72 A C -ATOM 6996 C VAL B1270 -81.815 -4.266 175.477 1.00 82.67 A C -ATOM 6997 O VAL B1270 -82.070 -3.522 176.432 1.00 79.69 A O -ATOM 6998 CB VAL B1270 -84.182 -4.265 174.598 1.00 62.07 A C -ATOM 6999 CG1 VAL B1270 -83.870 -3.019 173.784 1.00 60.69 A C -ATOM 7000 CG2 VAL B1270 -85.240 -5.104 173.903 1.00 66.65 A C -ATOM 7001 N VAL B1271 -80.592 -4.402 174.980 1.00 84.50 A N -ATOM 7002 CA VAL B1271 -79.455 -3.663 175.495 1.00 80.18 A C -ATOM 7003 C VAL B1271 -79.175 -2.493 174.563 1.00 81.03 A C -ATOM 7004 O VAL B1271 -79.607 -2.462 173.407 1.00 87.44 A O -ATOM 7005 CB VAL B1271 -78.208 -4.562 175.645 1.00 88.23 A C -ATOM 7006 CG1 VAL B1271 -78.552 -5.823 176.417 1.00 94.33 A C -ATOM 7007 CG2 VAL B1271 -77.645 -4.910 174.279 1.00 80.28 A C -ATOM 7008 N SER B1272 -78.439 -1.511 175.072 1.00 77.96 A N -ATOM 7009 CA SER B1272 -78.043 -0.387 174.244 1.00 80.44 A C -ATOM 7010 C SER B1272 -76.874 -0.776 173.345 1.00 79.42 A C -ATOM 7011 O SER B1272 -76.143 -1.735 173.607 1.00 71.79 A O -ATOM 7012 CB SER B1272 -77.662 0.817 175.107 1.00 81.78 A C -ATOM 7013 OG SER B1272 -77.230 1.901 174.304 1.00 80.16 A O -ATOM 7014 N ASP B1273 -76.709 -0.017 172.266 1.00 80.50 A N -ATOM 7015 CA ASP B1273 -75.607 -0.226 171.340 1.00 86.72 A C -ATOM 7016 C ASP B1273 -74.393 0.632 171.671 1.00 89.90 A C -ATOM 7017 O ASP B1273 -73.318 0.407 171.104 1.00 95.11 A O -ATOM 7018 CB ASP B1273 -76.072 0.060 169.906 1.00 89.34 A C -ATOM 7019 CG ASP B1273 -75.047 -0.343 168.865 1.00 92.31 A C -ATOM 7020 OD1 ASP B1273 -74.715 -1.544 168.789 1.00 91.27 A O -ATOM 7021 OD2 ASP B1273 -74.573 0.543 168.121 1.00 92.43 A O -ATOM 7022 N ARG B1274 -74.532 1.592 172.585 1.00 85.17 A N -ATOM 7023 CA ARG B1274 -73.441 2.499 172.913 1.00 92.08 A C -ATOM 7024 C ARG B1274 -73.213 2.569 174.418 1.00 87.30 A C -ATOM 7025 O ARG B1274 -72.073 2.470 174.884 1.00 80.22 A O -ATOM 7026 CB ARG B1274 -73.732 3.895 172.356 1.00 95.40 A C -ATOM 7027 CG ARG B1274 -72.588 4.879 172.515 1.00108.95 A C -ATOM 7028 CD ARG B1274 -71.340 4.382 171.805 1.00109.96 A C -ATOM 7029 NE ARG B1274 -71.593 4.091 170.397 1.00110.56 A N -ATOM 7030 CZ ARG B1274 -71.483 4.984 169.419 1.00121.19 A C -ATOM 7031 NH1 ARG B1274 -71.732 4.631 168.165 1.00129.21 A N -ATOM 7032 NH2 ARG B1274 -71.125 6.231 169.694 1.00122.19 A N -ATOM 7033 N TRP B1275 -74.289 2.735 175.183 1.00 84.93 A N -ATOM 7034 CA TRP B1275 -74.169 2.924 176.622 1.00 79.31 A C -ATOM 7035 C TRP B1275 -73.815 1.617 177.322 1.00 77.53 A C -ATOM 7036 O TRP B1275 -74.303 0.544 176.958 1.00 78.80 A O -ATOM 7037 CB TRP B1275 -75.472 3.481 177.194 1.00 77.37 A C -ATOM 7038 CG TRP B1275 -75.812 4.849 176.698 1.00 85.07 A C -ATOM 7039 CD1 TRP B1275 -76.411 5.166 175.515 1.00 93.28 A C -ATOM 7040 CD2 TRP B1275 -75.578 6.089 177.374 1.00 82.27 A C -ATOM 7041 CE2 TRP B1275 -76.059 7.117 176.540 1.00 83.24 A C -ATOM 7042 CE3 TRP B1275 -75.007 6.430 178.604 1.00 83.40 A C -ATOM 7043 NE1 TRP B1275 -76.563 6.527 175.411 1.00 93.12 A N -ATOM 7044 CZ2 TRP B1275 -75.987 8.461 176.896 1.00 87.68 A C -ATOM 7045 CZ3 TRP B1275 -74.936 7.765 178.955 1.00 87.27 A C -ATOM 7046 CH2 TRP B1275 -75.424 8.764 178.105 1.00 86.71 A C -ATOM 7047 N LEU B1276 -72.967 1.719 178.343 1.00 76.74 A N -ATOM 7048 CA LEU B1276 -72.584 0.574 179.156 1.00 78.34 A C -ATOM 7049 C LEU B1276 -73.608 0.347 180.260 1.00 80.56 A C -ATOM 7050 O LEU B1276 -74.063 1.297 180.905 1.00 73.79 A O -ATOM 7051 CB LEU B1276 -71.198 0.783 179.769 1.00 78.35 A C -ATOM 7052 CG LEU B1276 -70.041 -0.001 179.148 1.00 71.56 A C -ATOM 7053 CD1 LEU B1276 -68.718 0.400 179.781 1.00 75.03 A C -ATOM 7054 CD2 LEU B1276 -70.272 -1.499 179.278 1.00 74.13 A C -ATOM 7055 N SER B1277 -73.960 -0.920 180.473 1.00 81.35 A N -ATOM 7056 CA SER B1277 -74.941 -1.324 181.478 1.00 81.38 A C -ATOM 7057 C SER B1277 -76.263 -0.581 181.279 1.00 88.73 A C -ATOM 7058 O SER B1277 -76.777 0.098 182.169 1.00 87.19 A O -ATOM 7059 CB SER B1277 -74.394 -1.115 182.893 1.00 74.57 A C -ATOM 7060 OG SER B1277 -73.279 -1.955 183.134 1.00 81.65 A O -ATOM 7061 N CYS B1278 -76.808 -0.725 180.068 1.00 83.35 A N -ATOM 7062 CA CYS B1278 -78.078 -0.114 179.682 1.00 80.77 A C -ATOM 7063 C CYS B1278 -78.962 -1.212 179.086 1.00 86.99 A C -ATOM 7064 O CYS B1278 -79.257 -1.225 177.889 1.00 93.10 A O -ATOM 7065 CB CYS B1278 -77.857 1.039 178.701 1.00 77.88 A C -ATOM 7066 SG CYS B1278 -79.351 1.936 178.225 1.00 69.83 A S -ATOM 7067 N GLU B1279 -79.385 -2.142 179.939 1.00 82.20 A N -ATOM 7068 CA GLU B1279 -80.098 -3.338 179.518 1.00 79.89 A C -ATOM 7069 C GLU B1279 -81.441 -3.435 180.229 1.00 84.07 A C -ATOM 7070 O GLU B1279 -81.539 -3.177 181.433 1.00 91.58 A O -ATOM 7071 CB GLU B1279 -79.265 -4.595 179.804 1.00 79.90 A C -ATOM 7072 CG GLU B1279 -80.038 -5.900 179.704 1.00 91.19 A C -ATOM 7073 CD GLU B1279 -79.165 -7.113 179.951 1.00 97.05 A C -ATOM 7074 OE1 GLU B1279 -77.925 -6.965 179.948 1.00 93.39 A O -ATOM 7075 OE2 GLU B1279 -79.718 -8.216 180.148 1.00 97.34 A O -ATOM 7076 N THR B1280 -82.472 -3.807 179.473 1.00 78.76 A N -ATOM 7077 CA THR B1280 -83.792 -4.106 180.014 1.00 79.96 A C -ATOM 7078 C THR B1280 -84.178 -5.510 179.573 1.00 84.91 A C -ATOM 7079 O THR B1280 -84.225 -5.794 178.371 1.00 89.30 A O -ATOM 7080 CB THR B1280 -84.834 -3.090 179.544 1.00 67.83 A C -ATOM 7081 CG2 THR B1280 -86.201 -3.436 180.113 1.00 70.19 A C -ATOM 7082 OG1 THR B1280 -84.458 -1.778 179.982 1.00 76.10 A O -ATOM 7083 N GLN B1281 -84.449 -6.382 180.539 1.00 89.13 A N -ATOM 7084 CA GLN B1281 -84.773 -7.775 180.271 1.00 87.37 A C -ATOM 7085 C GLN B1281 -86.225 -8.057 180.636 1.00 92.26 A C -ATOM 7086 O GLN B1281 -86.787 -7.437 181.543 1.00 89.48 A O -ATOM 7087 CB GLN B1281 -83.841 -8.711 181.049 1.00 83.64 A C -ATOM 7088 CG GLN B1281 -83.882 -10.160 180.590 1.00 91.06 A C -ATOM 7089 CD GLN B1281 -82.663 -10.946 181.033 1.00103.29 A C -ATOM 7090 NE2 GLN B1281 -82.670 -12.247 180.769 1.00103.07 A N -ATOM 7091 OE1 GLN B1281 -81.725 -10.389 181.603 1.00109.48 A O -ATOM 7092 N LEU B1282 -86.829 -9.000 179.914 1.00 92.75 A N -ATOM 7093 CA LEU B1282 -88.223 -9.365 180.133 1.00 88.26 A C -ATOM 7094 C LEU B1282 -88.461 -10.821 179.752 1.00 89.85 A C -ATOM 7095 O LEU B1282 -88.296 -11.193 178.583 1.00 91.22 A O -ATOM 7096 CB LEU B1282 -89.148 -8.451 179.330 1.00 86.40 A C -ATOM 7097 CG LEU B1282 -90.614 -8.882 179.257 1.00 93.37 A C -ATOM 7098 CD1 LEU B1282 -91.269 -8.816 180.629 1.00 95.78 A C -ATOM 7099 CD2 LEU B1282 -91.371 -8.031 178.251 1.00 86.06 A C -ATOM 7100 N PRO B1283 -88.841 -11.673 180.702 1.00 92.60 A N -ATOM 7101 CA PRO B1283 -89.136 -13.068 180.361 1.00 96.57 A C -ATOM 7102 C PRO B1283 -90.467 -13.201 179.636 1.00 98.28 A C -ATOM 7103 O PRO B1283 -91.375 -12.380 179.791 1.00 95.02 A O -ATOM 7104 CB PRO B1283 -89.176 -13.770 181.725 1.00 94.46 A C -ATOM 7105 CG PRO B1283 -88.517 -12.818 182.683 1.00 98.35 A C -ATOM 7106 CD PRO B1283 -88.823 -11.454 182.156 1.00100.53 A C -ATOM 7107 N VAL B1284 -90.571 -14.255 178.835 1.00 95.69 A N -ATOM 7108 CA VAL B1284 -91.791 -14.579 178.095 1.00 94.42 A C -ATOM 7109 C VAL B1284 -92.199 -15.981 178.534 1.00 94.09 A C -ATOM 7110 O VAL B1284 -91.770 -16.985 177.958 1.00 93.97 A O -ATOM 7111 CB VAL B1284 -91.598 -14.497 176.579 1.00 94.54 A C -ATOM 7112 CG1 VAL B1284 -92.936 -14.626 175.866 1.00101.09 A C -ATOM 7113 CG2 VAL B1284 -90.909 -13.196 176.201 1.00 86.55 A C -ATOM 7114 N SER B1285 -93.042 -16.058 179.560 1.00101.68 A N -ATOM 7115 CA SER B1285 -93.411 -17.338 180.150 1.00108.31 A C -ATOM 7116 C SER B1285 -94.413 -18.072 179.266 1.00103.95 A C -ATOM 7117 O SER B1285 -95.401 -17.488 178.812 1.00104.77 A O -ATOM 7118 CB SER B1285 -93.992 -17.130 181.548 1.00112.82 A C -ATOM 7119 OG SER B1285 -95.127 -16.284 181.507 1.00117.10 A O -ATOM 7120 N PHE B1286 -94.154 -19.359 179.029 1.00102.85 A N -ATOM 7121 CA PHE B1286 -95.041 -20.220 178.259 1.00102.78 A C -ATOM 7122 C PHE B1286 -95.915 -21.095 179.150 1.00107.21 A C -ATOM 7123 O PHE B1286 -96.484 -22.082 178.673 1.00102.96 A O -ATOM 7124 CB PHE B1286 -94.232 -21.095 177.301 1.00100.56 A C -ATOM 7125 CG PHE B1286 -93.382 -20.319 176.340 1.00 91.00 A C -ATOM 7126 CD1 PHE B1286 -93.764 -19.056 175.920 1.00 93.60 A C -ATOM 7127 CD2 PHE B1286 -92.200 -20.854 175.856 1.00 84.07 A C -ATOM 7128 CE1 PHE B1286 -92.983 -18.341 175.037 1.00 93.63 A C -ATOM 7129 CE2 PHE B1286 -91.416 -20.143 174.972 1.00 82.33 A C -ATOM 7130 CZ PHE B1286 -91.810 -18.885 174.562 1.00 86.28 A C -ATOM 7131 N ARG B1287 -96.028 -20.752 180.435 1.00114.11 A N -ATOM 7132 CA ARG B1287 -96.785 -21.583 181.365 1.00111.72 A C -ATOM 7133 C ARG B1287 -98.275 -21.574 181.048 1.00115.26 A C -ATOM 7134 O ARG B1287 -98.984 -22.530 181.383 1.00124.05 A O -ATOM 7135 CB ARG B1287 -96.528 -21.115 182.796 1.00115.91 A C -ATOM 7136 CG ARG B1287 -95.050 -21.091 183.157 1.00126.67 A C -ATOM 7137 CD ARG B1287 -94.768 -20.222 184.370 1.00138.44 A C -ATOM 7138 NE ARG B1287 -93.333 -20.033 184.568 1.00141.18 A N -ATOM 7139 CZ ARG B1287 -92.802 -19.269 185.517 1.00139.06 A C -ATOM 7140 NH1 ARG B1287 -91.484 -19.158 185.620 1.00134.83 A N -ATOM 7141 NH2 ARG B1287 -93.586 -18.614 186.362 1.00136.01 A N -ATOM 7142 N HIS B1288 -98.765 -20.514 180.408 1.00112.95 A N -ATOM 7143 CA HIS B1288 -100.145 -20.444 179.946 1.00112.09 A C -ATOM 7144 C HIS B1288 -100.253 -20.570 178.433 1.00113.37 A C -ATOM 7145 O HIS B1288 -101.336 -20.364 177.876 1.00111.81 A O -ATOM 7146 CB HIS B1288 -100.795 -19.140 180.414 1.00111.34 A C -ATOM 7147 CG HIS B1288 -100.920 -19.030 181.901 1.00111.71 A C -ATOM 7148 CD2 HIS B1288 -100.863 -17.956 182.724 1.00113.64 A C -ATOM 7149 ND1 HIS B1288 -101.128 -20.124 182.713 1.00109.90 A N -ATOM 7150 CE1 HIS B1288 -101.196 -19.729 183.971 1.00118.17 A C -ATOM 7151 NE2 HIS B1288 -101.038 -18.418 184.005 1.00116.96 A N -ATOM 7152 N LEU B1289 -99.157 -20.905 177.756 1.00112.14 A N -ATOM 7153 CA LEU B1289 -99.161 -21.023 176.306 1.00107.57 A C -ATOM 7154 C LEU B1289 -99.856 -22.312 175.886 1.00109.87 A C -ATOM 7155 O LEU B1289 -99.539 -23.393 176.391 1.00111.21 A O -ATOM 7156 CB LEU B1289 -97.731 -20.994 175.767 1.00105.39 A C -ATOM 7157 CG LEU B1289 -97.576 -20.838 174.254 1.00100.04 A C -ATOM 7158 CD1 LEU B1289 -98.091 -19.481 173.808 1.00 95.95 A C -ATOM 7159 CD2 LEU B1289 -96.125 -21.028 173.840 1.00 91.95 A C -ATOM 7160 N ILE B1290 -100.807 -22.193 174.964 1.00115.83 A N -ATOM 7161 CA ILE B1290 -101.534 -23.334 174.418 1.00112.55 A C -ATOM 7162 C ILE B1290 -101.205 -23.388 172.933 1.00109.51 A C -ATOM 7163 O ILE B1290 -101.779 -22.638 172.133 1.00107.60 A O -ATOM 7164 CB ILE B1290 -103.044 -23.231 174.653 1.00107.14 A C -ATOM 7165 CG1 ILE B1290 -103.334 -22.725 176.067 1.00109.43 A C -ATOM 7166 CG2 ILE B1290 -103.711 -24.579 174.423 1.00114.29 A C -ATOM 7167 CD1 ILE B1290 -104.802 -22.476 176.338 1.00109.70 A C -ATOM 7168 N LEU B1291 -100.277 -24.265 172.558 1.00107.45 A N -ATOM 7169 CA LEU B1291 -99.890 -24.388 171.163 1.00107.87 A C -ATOM 7170 C LEU B1291 -101.073 -24.880 170.329 1.00107.34 A C -ATOM 7171 O LEU B1291 -101.903 -25.657 170.811 1.00108.24 A O -ATOM 7172 CB LEU B1291 -98.708 -25.344 171.016 1.00102.87 A C -ATOM 7173 CG LEU B1291 -97.353 -24.826 171.501 1.00 95.22 A C -ATOM 7174 CD1 LEU B1291 -96.256 -25.843 171.225 1.00 83.45 A C -ATOM 7175 CD2 LEU B1291 -97.026 -23.490 170.850 1.00 86.98 A C -ATOM 7176 N PRO B1292 -101.178 -24.435 169.073 1.00108.12 A N -ATOM 7177 CA PRO B1292 -102.313 -24.848 168.234 1.00109.22 A C -ATOM 7178 C PRO B1292 -102.303 -26.333 167.910 1.00110.98 A C -ATOM 7179 O PRO B1292 -101.392 -27.064 168.313 1.00110.46 A O -ATOM 7180 CB PRO B1292 -102.140 -24.000 166.965 1.00104.84 A C -ATOM 7181 CG PRO B1292 -101.248 -22.867 167.370 1.00100.80 A C -ATOM 7182 CD PRO B1292 -100.331 -23.435 168.403 1.00103.55 A C -ATOM 7183 N GLU B1293 -103.316 -26.788 167.180 1.00109.24 A N -ATOM 7184 CA GLU B1293 -103.400 -28.187 166.791 1.00118.25 A C -ATOM 7185 C GLU B1293 -102.511 -28.460 165.584 1.00120.08 A C -ATOM 7186 O GLU B1293 -102.247 -27.576 164.763 1.00110.62 A O -ATOM 7187 CB GLU B1293 -104.847 -28.571 166.473 1.00119.09 A C -ATOM 7188 CG GLU B1293 -105.090 -30.070 166.392 1.00126.54 A C -ATOM 7189 CD GLU B1293 -106.349 -30.418 165.624 1.00131.07 A C -ATOM 7190 OE1 GLU B1293 -107.082 -29.488 165.228 1.00121.06 A O -ATOM 7191 OE2 GLU B1293 -106.598 -31.622 165.407 1.00141.78 A O -ATOM 7192 N LYS B1294 -102.041 -29.702 165.488 1.00126.58 A N -ATOM 7193 CA LYS B1294 -101.211 -30.110 164.364 1.00128.75 A C -ATOM 7194 C LYS B1294 -101.995 -30.019 163.059 1.00129.48 A C -ATOM 7195 O LYS B1294 -103.209 -30.237 163.018 1.00120.53 A O -ATOM 7196 CB LYS B1294 -100.702 -31.536 164.574 1.00131.74 A C -ATOM 7197 CG LYS B1294 -101.808 -32.551 164.815 1.00147.06 A C -ATOM 7198 CD LYS B1294 -101.289 -33.788 165.528 1.00162.88 A C -ATOM 7199 CE LYS B1294 -102.431 -34.582 166.143 1.00169.06 A C -ATOM 7200 NZ LYS B1294 -101.955 -35.527 167.190 1.00170.89 A N -ATOM 7201 N TYR B1295 -101.285 -29.687 161.984 1.00129.91 A N -ATOM 7202 CA TYR B1295 -102.005 -29.618 160.720 1.00122.32 A C -ATOM 7203 C TYR B1295 -101.923 -30.953 159.987 1.00117.10 A C -ATOM 7204 O TYR B1295 -100.876 -31.610 160.009 1.00114.42 A O -ATOM 7205 CB TYR B1295 -101.442 -28.510 159.833 1.00125.00 A C -ATOM 7206 CG TYR B1295 -99.946 -28.313 159.949 1.00122.57 A C -ATOM 7207 CD1 TYR B1295 -99.064 -29.077 159.195 1.00122.71 A C -ATOM 7208 CD2 TYR B1295 -99.417 -27.356 160.805 1.00121.45 A C -ATOM 7209 CE1 TYR B1295 -97.697 -28.898 159.296 1.00122.77 A C -ATOM 7210 CE2 TYR B1295 -98.051 -27.170 160.913 1.00128.94 A C -ATOM 7211 CZ TYR B1295 -97.196 -27.943 160.156 1.00131.20 A C -ATOM 7212 OH TYR B1295 -95.837 -27.760 160.260 1.00133.21 A O -ATOM 7213 N PRO B1296 -103.007 -31.377 159.339 1.00115.58 A N -ATOM 7214 CA PRO B1296 -102.986 -32.648 158.628 1.00115.10 A C -ATOM 7215 C PRO B1296 -102.089 -32.552 157.388 1.00112.43 A C -ATOM 7216 O PRO B1296 -101.887 -31.458 156.848 1.00111.57 A O -ATOM 7217 CB PRO B1296 -104.451 -32.875 158.239 1.00115.12 A C -ATOM 7218 CG PRO B1296 -105.025 -31.501 158.169 1.00112.93 A C -ATOM 7219 CD PRO B1296 -104.321 -30.711 159.238 1.00114.41 A C -ATOM 7220 N PRO B1297 -101.546 -33.674 156.933 1.00101.61 A N -ATOM 7221 CA PRO B1297 -100.681 -33.646 155.745 1.00 97.51 A C -ATOM 7222 C PRO B1297 -101.451 -33.191 154.519 1.00105.30 A C -ATOM 7223 O PRO B1297 -102.685 -33.304 154.472 1.00105.08 A O -ATOM 7224 CB PRO B1297 -100.228 -35.108 155.606 1.00 95.61 A C -ATOM 7225 CG PRO B1297 -100.400 -35.692 156.968 1.00109.41 A C -ATOM 7226 CD PRO B1297 -101.602 -35.009 157.544 1.00106.88 A C -ATOM 7227 N PRO B1298 -100.762 -32.666 153.508 1.00102.93 A N -ATOM 7228 CA PRO B1298 -101.460 -32.240 152.291 1.00100.40 A C -ATOM 7229 C PRO B1298 -101.985 -33.432 151.509 1.00105.10 A C -ATOM 7230 O PRO B1298 -101.465 -34.547 151.605 1.00104.83 A O -ATOM 7231 CB PRO B1298 -100.377 -31.492 151.506 1.00101.69 A C -ATOM 7232 CG PRO B1298 -99.101 -32.107 151.969 1.00 97.47 A C -ATOM 7233 CD PRO B1298 -99.310 -32.435 153.422 1.00100.94 A C -ATOM 7234 N THR B1299 -103.035 -33.183 150.730 1.00 99.66 A N -ATOM 7235 CA THR B1299 -103.633 -34.236 149.920 1.00 96.39 A C -ATOM 7236 C THR B1299 -102.634 -34.726 148.881 1.00101.01 A C -ATOM 7237 O THR B1299 -102.102 -33.936 148.095 1.00108.31 A O -ATOM 7238 CB THR B1299 -104.905 -33.727 149.245 1.00104.41 A C -ATOM 7239 CG2 THR B1299 -105.989 -33.490 150.283 1.00102.04 A C -ATOM 7240 OG1 THR B1299 -104.630 -32.500 148.559 1.00100.22 A O -ATOM 7241 N GLU B1300 -102.383 -36.034 148.886 1.00100.65 A N -ATOM 7242 CA GLU B1300 -101.340 -36.609 148.047 1.00105.13 A C -ATOM 7243 C GLU B1300 -101.645 -36.391 146.570 1.00109.70 A C -ATOM 7244 O GLU B1300 -102.763 -36.637 146.109 1.00114.03 A O -ATOM 7245 CB GLU B1300 -101.198 -38.102 148.344 1.00105.41 A C -ATOM 7246 CG GLU B1300 -100.062 -38.782 147.600 1.00116.94 A C -ATOM 7247 CD GLU B1300 -99.831 -40.204 148.071 1.00130.65 A C -ATOM 7248 OE1 GLU B1300 -100.509 -40.631 149.029 1.00136.88 A O -ATOM 7249 OE2 GLU B1300 -98.970 -40.894 147.486 1.00131.22 A O -ATOM 7250 N LEU B1301 -100.643 -35.921 145.833 1.00114.18 A N -ATOM 7251 CA LEU B1301 -100.761 -35.709 144.397 1.00114.55 A C -ATOM 7252 C LEU B1301 -100.332 -36.977 143.670 1.00114.39 A C -ATOM 7253 O LEU B1301 -99.164 -37.376 143.743 1.00112.45 A O -ATOM 7254 CB LEU B1301 -99.910 -34.521 143.951 1.00116.17 A C -ATOM 7255 CG LEU B1301 -99.992 -34.160 142.466 1.00108.21 A C -ATOM 7256 CD1 LEU B1301 -101.354 -33.574 142.132 1.00114.74 A C -ATOM 7257 CD2 LEU B1301 -98.880 -33.202 142.073 1.00 95.12 A C -ATOM 7258 N LEU B1302 -101.274 -37.609 142.977 1.00110.15 A N -ATOM 7259 CA LEU B1302 -100.989 -38.819 142.220 1.00117.32 A C -ATOM 7260 C LEU B1302 -100.538 -38.457 140.812 1.00128.22 A C -ATOM 7261 O LEU B1302 -101.041 -37.503 140.211 1.00120.53 A O -ATOM 7262 CB LEU B1302 -102.220 -39.728 142.157 1.00116.99 A C -ATOM 7263 CG LEU B1302 -102.821 -40.242 143.470 1.00111.15 A C -ATOM 7264 CD1 LEU B1302 -101.731 -40.572 144.483 1.00114.37 A C -ATOM 7265 CD2 LEU B1302 -103.832 -39.258 144.051 1.00106.03 A C -ATOM 7266 N ASP B1303 -99.586 -39.228 140.288 1.00137.02 A N -ATOM 7267 CA ASP B1303 -99.079 -38.995 138.941 1.00130.81 A C -ATOM 7268 C ASP B1303 -100.051 -39.535 137.899 1.00129.40 A C -ATOM 7269 O ASP B1303 -99.669 -40.333 137.035 1.00127.39 A O -ATOM 7270 CB ASP B1303 -97.693 -39.626 138.771 1.00129.47 A C -ATOM 7271 CG ASP B1303 -97.691 -41.118 139.044 1.00134.65 A C -ATOM 7272 OD1 ASP B1303 -98.595 -41.596 139.760 1.00132.06 A O -ATOM 7273 OD2 ASP B1303 -96.784 -41.813 138.538 1.00139.23 A O -ATOM 7274 N LEU B1304 -101.308 -39.105 137.975 1.00127.66 A N -ATOM 7275 CA LEU B1304 -102.309 -39.531 137.009 1.00128.94 A C -ATOM 7276 C LEU B1304 -101.896 -39.118 135.603 1.00130.29 A C -ATOM 7277 O LEU B1304 -101.338 -38.036 135.396 1.00131.40 A O -ATOM 7278 CB LEU B1304 -103.670 -38.923 137.352 1.00127.40 A C -ATOM 7279 CG LEU B1304 -104.131 -39.029 138.807 1.00118.96 A C -ATOM 7280 CD1 LEU B1304 -105.407 -38.228 139.020 1.00101.54 A C -ATOM 7281 CD2 LEU B1304 -104.336 -40.483 139.199 1.00121.90 A C -ATOM 7282 N GLN B1305 -102.155 -39.994 134.641 1.00133.37 A N -ATOM 7283 CA GLN B1305 -101.893 -39.676 133.246 1.00128.16 A C -ATOM 7284 C GLN B1305 -102.679 -38.425 132.873 1.00126.28 A C -ATOM 7285 O GLN B1305 -103.906 -38.401 133.052 1.00124.94 A O -ATOM 7286 CB GLN B1305 -102.275 -40.848 132.346 1.00125.18 A C -ATOM 7287 CG GLN B1305 -101.846 -40.691 130.896 1.00128.36 A C -ATOM 7288 CD GLN B1305 -102.956 -40.162 130.011 1.00137.04 A C -ATOM 7289 NE2 GLN B1305 -102.648 -39.951 128.737 1.00143.55 A N -ATOM 7290 OE1 GLN B1305 -104.080 -39.948 130.466 1.00142.74 A O -ATOM 7291 N PRO B1306 -102.026 -37.373 132.380 1.00124.13 A N -ATOM 7292 CA PRO B1306 -102.706 -36.077 132.214 1.00122.73 A C -ATOM 7293 C PRO B1306 -103.916 -36.182 131.300 1.00125.80 A C -ATOM 7294 O PRO B1306 -103.803 -36.531 130.122 1.00133.53 A O -ATOM 7295 CB PRO B1306 -101.613 -35.184 131.615 1.00123.98 A C -ATOM 7296 CG PRO B1306 -100.327 -35.832 132.016 1.00132.70 A C -ATOM 7297 CD PRO B1306 -100.603 -37.304 132.007 1.00131.18 A C -ATOM 7298 N LEU B1307 -105.080 -35.879 131.857 1.00121.56 A N -ATOM 7299 CA LEU B1307 -106.328 -35.950 131.106 1.00131.54 A C -ATOM 7300 C LEU B1307 -106.360 -34.859 130.045 1.00131.57 A C -ATOM 7301 O LEU B1307 -106.194 -33.679 130.378 1.00128.65 A O -ATOM 7302 CB LEU B1307 -107.523 -35.810 132.046 1.00128.44 A C -ATOM 7303 CG LEU B1307 -108.150 -37.104 132.571 1.00126.69 A C -ATOM 7304 CD1 LEU B1307 -108.669 -37.946 131.416 1.00133.60 A C -ATOM 7305 CD2 LEU B1307 -107.164 -37.895 133.418 1.00124.55 A C -ATOM 7306 N PRO B1308 -106.559 -35.195 128.772 1.00131.88 A N -ATOM 7307 CA PRO B1308 -106.635 -34.155 127.738 1.00135.29 A C -ATOM 7308 C PRO B1308 -107.956 -33.406 127.788 1.00133.89 A C -ATOM 7309 O PRO B1308 -108.827 -33.727 128.602 1.00133.71 A O -ATOM 7310 CB PRO B1308 -106.491 -34.943 126.427 1.00138.79 A C -ATOM 7311 CG PRO B1308 -106.055 -36.333 126.829 1.00139.87 A C -ATOM 7312 CD PRO B1308 -106.608 -36.547 128.197 1.00132.92 A C -ATOM 7313 N VAL B1309 -108.117 -32.406 126.918 1.00130.57 A N -ATOM 7314 CA VAL B1309 -109.395 -31.716 126.789 1.00134.95 A C -ATOM 7315 C VAL B1309 -110.471 -32.602 126.182 1.00145.95 A C -ATOM 7316 O VAL B1309 -111.660 -32.275 126.275 1.00145.12 A O -ATOM 7317 CB VAL B1309 -109.220 -30.432 125.952 1.00135.74 A C -ATOM 7318 CG1 VAL B1309 -110.392 -29.480 126.158 1.00136.57 A C -ATOM 7319 CG2 VAL B1309 -107.908 -29.747 126.300 1.00136.34 A C -ATOM 7320 N SER B1310 -110.082 -33.727 125.576 1.00148.38 A N -ATOM 7321 CA SER B1310 -111.052 -34.671 125.036 1.00148.48 A C -ATOM 7322 C SER B1310 -111.929 -35.284 126.120 1.00146.46 A C -ATOM 7323 O SER B1310 -113.035 -35.745 125.817 1.00150.43 A O -ATOM 7324 CB SER B1310 -110.332 -35.777 124.261 1.00154.33 A C -ATOM 7325 OG SER B1310 -109.326 -36.385 125.054 1.00153.29 A O -ATOM 7326 N ALA B1311 -111.459 -35.312 127.370 1.00145.10 A N -ATOM 7327 CA ALA B1311 -112.304 -35.779 128.464 1.00141.84 A C -ATOM 7328 C ALA B1311 -113.508 -34.865 128.648 1.00139.59 A C -ATOM 7329 O ALA B1311 -114.610 -35.330 128.961 1.00138.93 A O -ATOM 7330 CB ALA B1311 -111.492 -35.871 129.755 1.00140.02 A C -ATOM 7331 N LEU B1312 -113.314 -33.562 128.462 1.00135.32 A N -ATOM 7332 CA LEU B1312 -114.427 -32.623 128.427 1.00137.49 A C -ATOM 7333 C LEU B1312 -115.281 -32.907 127.197 1.00151.50 A C -ATOM 7334 O LEU B1312 -114.784 -32.876 126.067 1.00153.58 A O -ATOM 7335 CB LEU B1312 -113.898 -31.190 128.415 1.00136.51 A C -ATOM 7336 CG LEU B1312 -114.817 -30.033 128.024 1.00137.77 A C -ATOM 7337 CD1 LEU B1312 -116.090 -30.024 128.855 1.00129.82 A C -ATOM 7338 CD2 LEU B1312 -114.068 -28.720 128.179 1.00128.66 A C -ATOM 7339 N ARG B1313 -116.567 -33.189 127.417 1.00148.89 A N -ATOM 7340 CA ARG B1313 -117.411 -33.685 126.334 1.00143.99 A C -ATOM 7341 C ARG B1313 -117.776 -32.574 125.356 1.00142.82 A C -ATOM 7342 O ARG B1313 -117.639 -32.739 124.138 1.00143.41 A O -ATOM 7343 CB ARG B1313 -118.671 -34.335 126.910 1.00150.48 A C -ATOM 7344 CG ARG B1313 -119.504 -35.102 125.890 1.00160.58 A C -ATOM 7345 CD ARG B1313 -120.660 -34.266 125.358 1.00154.98 A C -ATOM 7346 NE ARG B1313 -121.201 -34.811 124.117 1.00152.51 A N -ATOM 7347 CZ ARG B1313 -120.838 -34.408 122.903 1.00155.87 A C -ATOM 7348 NH1 ARG B1313 -119.929 -33.453 122.764 1.00144.74 A N -ATOM 7349 NH2 ARG B1313 -121.383 -34.960 121.827 1.00162.50 A N -ATOM 7350 N ASN B1314 -118.250 -31.440 125.868 1.00139.50 A N -ATOM 7351 CA ASN B1314 -118.761 -30.378 125.009 1.00138.51 A C -ATOM 7352 C ASN B1314 -117.653 -29.817 124.126 1.00135.42 A C -ATOM 7353 O ASN B1314 -116.664 -29.271 124.625 1.00129.26 A O -ATOM 7354 CB ASN B1314 -119.380 -29.271 125.862 1.00130.92 A C -ATOM 7355 CG ASN B1314 -120.361 -28.413 125.084 1.00124.40 A C -ATOM 7356 ND2 ASN B1314 -121.423 -27.978 125.752 1.00112.42 A N -ATOM 7357 OD1 ASN B1314 -120.169 -28.148 123.898 1.00129.34 A O -ATOM 7358 N SER B1315 -117.825 -29.954 122.809 1.00139.83 A N -ATOM 7359 CA SER B1315 -116.836 -29.445 121.866 1.00138.97 A C -ATOM 7360 C SER B1315 -116.845 -27.925 121.780 1.00136.46 A C -ATOM 7361 O SER B1315 -115.841 -27.335 121.365 1.00139.23 A O -ATOM 7362 CB SER B1315 -117.069 -30.046 120.479 1.00138.43 A C -ATOM 7363 OG SER B1315 -116.725 -31.421 120.456 1.00144.62 A O -ATOM 7364 N ALA B1316 -117.951 -27.278 122.156 1.00133.46 A N -ATOM 7365 CA ALA B1316 -117.976 -25.821 122.208 1.00130.88 A C -ATOM 7366 C ALA B1316 -117.070 -25.275 123.303 1.00129.79 A C -ATOM 7367 O ALA B1316 -116.703 -24.095 123.257 1.00124.38 A O -ATOM 7368 CB ALA B1316 -119.406 -25.322 122.415 1.00129.25 A C -ATOM 7369 N PHE B1317 -116.707 -26.102 124.282 1.00133.49 A N -ATOM 7370 CA PHE B1317 -115.769 -25.715 125.326 1.00130.31 A C -ATOM 7371 C PHE B1317 -114.344 -26.159 125.037 1.00131.47 A C -ATOM 7372 O PHE B1317 -113.400 -25.521 125.514 1.00136.62 A O -ATOM 7373 CB PHE B1317 -116.204 -26.295 126.676 1.00125.80 A C -ATOM 7374 CG PHE B1317 -117.538 -25.799 127.153 1.00114.67 A C -ATOM 7375 CD1 PHE B1317 -118.063 -24.608 126.681 1.00113.23 A C -ATOM 7376 CD2 PHE B1317 -118.266 -26.526 128.079 1.00115.65 A C -ATOM 7377 CE1 PHE B1317 -119.291 -24.155 127.121 1.00116.44 A C -ATOM 7378 CE2 PHE B1317 -119.492 -26.077 128.523 1.00115.58 A C -ATOM 7379 CZ PHE B1317 -120.006 -24.890 128.044 1.00122.98 A C -ATOM 7380 N GLU B1318 -114.169 -27.242 124.273 1.00131.49 A N -ATOM 7381 CA GLU B1318 -112.827 -27.684 123.909 1.00140.20 A C -ATOM 7382 C GLU B1318 -112.106 -26.639 123.070 1.00147.20 A C -ATOM 7383 O GLU B1318 -110.874 -26.548 123.116 1.00147.10 A O -ATOM 7384 CB GLU B1318 -112.895 -29.013 123.156 1.00146.83 A C -ATOM 7385 CG GLU B1318 -113.631 -30.117 123.898 1.00144.11 A C -ATOM 7386 CD GLU B1318 -113.908 -31.323 123.021 1.00148.66 A C -ATOM 7387 OE1 GLU B1318 -113.234 -31.471 121.980 1.00153.49 A O -ATOM 7388 OE2 GLU B1318 -114.804 -32.121 123.368 1.00139.50 A O -ATOM 7389 N SER B1319 -112.852 -25.841 122.302 1.00144.85 A N -ATOM 7390 CA SER B1319 -112.246 -24.772 121.518 1.00144.20 A C -ATOM 7391 C SER B1319 -111.626 -23.692 122.394 1.00140.70 A C -ATOM 7392 O SER B1319 -110.768 -22.942 121.918 1.00144.21 A O -ATOM 7393 CB SER B1319 -113.287 -24.152 120.583 1.00136.29 A C -ATOM 7394 OG SER B1319 -114.377 -23.620 121.316 1.00125.92 A O -ATOM 7395 N LEU B1320 -112.040 -23.594 123.655 1.00139.44 A N -ATOM 7396 CA LEU B1320 -111.472 -22.637 124.594 1.00142.98 A C -ATOM 7397 C LEU B1320 -110.333 -23.221 125.418 1.00147.00 A C -ATOM 7398 O LEU B1320 -109.777 -22.515 126.265 1.00145.58 A O -ATOM 7399 CB LEU B1320 -112.559 -22.110 125.535 1.00139.00 A C -ATOM 7400 CG LEU B1320 -113.814 -21.518 124.893 1.00134.16 A C -ATOM 7401 CD1 LEU B1320 -114.724 -20.947 125.966 1.00126.26 A C -ATOM 7402 CD2 LEU B1320 -113.450 -20.454 123.869 1.00132.92 A C -ATOM 7403 N TYR B1321 -109.979 -24.488 125.199 1.00146.28 A N -ATOM 7404 CA TYR B1321 -108.911 -25.121 125.963 1.00146.08 A C -ATOM 7405 C TYR B1321 -107.958 -25.960 125.127 1.00150.14 A C -ATOM 7406 O TYR B1321 -106.966 -26.446 125.678 1.00151.57 A O -ATOM 7407 CB TYR B1321 -109.498 -26.007 127.074 1.00147.76 A C -ATOM 7408 CG TYR B1321 -110.085 -25.240 128.239 1.00147.56 A C -ATOM 7409 CD1 TYR B1321 -111.380 -24.740 128.185 1.00141.72 A C -ATOM 7410 CD2 TYR B1321 -109.345 -25.019 129.394 1.00138.99 A C -ATOM 7411 CE1 TYR B1321 -111.921 -24.040 129.247 1.00132.39 A C -ATOM 7412 CE2 TYR B1321 -109.878 -24.320 130.461 1.00131.14 A C -ATOM 7413 CZ TYR B1321 -111.165 -23.833 130.382 1.00131.80 A C -ATOM 7414 OH TYR B1321 -111.700 -23.138 131.441 1.00131.46 A O -ATOM 7415 N GLN B1322 -108.209 -26.153 123.832 1.00152.25 A N -ATOM 7416 CA GLN B1322 -107.337 -26.969 122.995 1.00155.89 A C -ATOM 7417 C GLN B1322 -106.264 -26.144 122.295 1.00153.78 A C -ATOM 7418 O GLN B1322 -105.108 -26.574 122.213 1.00151.16 A O -ATOM 7419 CB GLN B1322 -108.167 -27.733 121.959 1.00155.99 A C -ATOM 7420 CG GLN B1322 -107.351 -28.385 120.855 1.00161.58 A C -ATOM 7421 CD GLN B1322 -107.603 -27.758 119.498 1.00165.38 A C -ATOM 7422 NE2 GLN B1322 -106.604 -27.814 118.624 1.00158.57 A N -ATOM 7423 OE1 GLN B1322 -108.684 -27.227 119.238 1.00165.00 A O -ATOM 7424 N ASP B1323 -106.621 -24.958 121.796 1.00153.50 A N -ATOM 7425 CA ASP B1323 -105.662 -24.102 121.107 1.00151.99 A C -ATOM 7426 C ASP B1323 -104.583 -23.553 122.031 1.00150.69 A C -ATOM 7427 O ASP B1323 -103.653 -22.899 121.547 1.00153.44 A O -ATOM 7428 CB ASP B1323 -106.391 -22.941 120.427 1.00156.00 A C -ATOM 7429 CG ASP B1323 -107.229 -23.390 119.245 1.00162.36 A C -ATOM 7430 OD1 ASP B1323 -106.747 -24.230 118.457 1.00159.37 A O -ATOM 7431 OD2 ASP B1323 -108.370 -22.901 119.104 1.00159.17 A O -ATOM 7432 N LYS B1324 -104.679 -23.799 123.336 1.00150.86 A N -ATOM 7433 CA LYS B1324 -103.720 -23.299 124.312 1.00147.22 A C -ATOM 7434 C LYS B1324 -102.784 -24.383 124.823 1.00137.27 A C -ATOM 7435 O LYS B1324 -101.561 -24.213 124.787 1.00136.58 A O -ATOM 7436 CB LYS B1324 -104.457 -22.649 125.496 1.00147.15 A C -ATOM 7437 CG LYS B1324 -104.900 -21.203 125.271 1.00151.08 A C -ATOM 7438 CD LYS B1324 -105.972 -21.076 124.195 1.00157.91 A C -ATOM 7439 CE LYS B1324 -107.169 -21.965 124.496 1.00156.85 A C -ATOM 7440 NZ LYS B1324 -108.166 -21.954 123.389 1.00150.96 A N -ATOM 7441 N PHE B1325 -103.329 -25.501 125.299 1.00133.48 A N -ATOM 7442 CA PHE B1325 -102.527 -26.597 125.823 1.00135.13 A C -ATOM 7443 C PHE B1325 -103.360 -27.868 125.779 1.00137.62 A C -ATOM 7444 O PHE B1325 -104.582 -27.807 125.947 1.00139.91 A O -ATOM 7445 CB PHE B1325 -102.046 -26.309 127.256 1.00139.26 A C -ATOM 7446 CG PHE B1325 -103.132 -26.375 128.301 1.00145.46 A C -ATOM 7447 CD1 PHE B1325 -104.323 -25.683 128.143 1.00140.24 A C -ATOM 7448 CD2 PHE B1325 -102.951 -27.128 129.448 1.00139.47 A C -ATOM 7449 CE1 PHE B1325 -105.312 -25.748 129.105 1.00131.04 A C -ATOM 7450 CE2 PHE B1325 -103.937 -27.196 130.413 1.00133.86 A C -ATOM 7451 CZ PHE B1325 -105.118 -26.504 130.241 1.00135.35 A C -ATOM 7452 N PRO B1326 -102.739 -29.025 125.545 1.00133.10 A N -ATOM 7453 CA PRO B1326 -103.522 -30.261 125.405 1.00131.84 A C -ATOM 7454 C PRO B1326 -103.886 -30.913 126.732 1.00132.35 A C -ATOM 7455 O PRO B1326 -105.039 -31.306 126.935 1.00127.76 A O -ATOM 7456 CB PRO B1326 -102.598 -31.160 124.576 1.00133.48 A C -ATOM 7457 CG PRO B1326 -101.223 -30.705 124.937 1.00133.03 A C -ATOM 7458 CD PRO B1326 -101.315 -29.226 125.222 1.00129.47 A C -ATOM 7459 N PHE B1327 -102.920 -31.035 127.638 1.00138.41 A N -ATOM 7460 CA PHE B1327 -103.083 -31.803 128.865 1.00134.94 A C -ATOM 7461 C PHE B1327 -103.027 -30.890 130.083 1.00132.29 A C -ATOM 7462 O PHE B1327 -102.172 -30.004 130.168 1.00132.24 A O -ATOM 7463 CB PHE B1327 -101.996 -32.877 128.986 1.00139.11 A C -ATOM 7464 CG PHE B1327 -101.911 -33.803 127.803 1.00138.43 A C -ATOM 7465 CD1 PHE B1327 -103.033 -34.100 127.046 1.00133.99 A C -ATOM 7466 CD2 PHE B1327 -100.702 -34.381 127.452 1.00133.86 A C -ATOM 7467 CE1 PHE B1327 -102.949 -34.951 125.960 1.00128.62 A C -ATOM 7468 CE2 PHE B1327 -100.613 -35.233 126.368 1.00142.31 A C -ATOM 7469 CZ PHE B1327 -101.738 -35.519 125.622 1.00140.81 A C -ATOM 7470 N PHE B1328 -103.933 -31.122 131.030 1.00130.75 A N -ATOM 7471 CA PHE B1328 -103.912 -30.397 132.290 1.00124.68 A C -ATOM 7472 C PHE B1328 -102.794 -30.923 133.188 1.00126.29 A C -ATOM 7473 O PHE B1328 -102.308 -32.046 133.028 1.00129.94 A O -ATOM 7474 CB PHE B1328 -105.259 -30.515 133.006 1.00120.34 A C -ATOM 7475 CG PHE B1328 -106.433 -30.066 132.180 1.00124.83 A C -ATOM 7476 CD1 PHE B1328 -106.802 -28.732 132.143 1.00122.02 A C -ATOM 7477 CD2 PHE B1328 -107.172 -30.979 131.448 1.00117.61 A C -ATOM 7478 CE1 PHE B1328 -107.881 -28.317 131.384 1.00117.69 A C -ATOM 7479 CE2 PHE B1328 -108.252 -30.571 130.689 1.00117.14 A C -ATOM 7480 CZ PHE B1328 -108.606 -29.239 130.656 1.00114.41 A C -ATOM 7481 N ASN B1329 -102.386 -30.091 134.143 1.00123.93 A N -ATOM 7482 CA ASN B1329 -101.332 -30.463 135.072 1.00120.76 A C -ATOM 7483 C ASN B1329 -101.859 -31.449 136.112 1.00113.94 A C -ATOM 7484 O ASN B1329 -103.071 -31.562 136.313 1.00122.33 A O -ATOM 7485 CB ASN B1329 -100.763 -29.216 135.747 1.00118.49 A C -ATOM 7486 CG ASN B1329 -101.838 -28.252 136.198 1.00120.08 A C -ATOM 7487 ND2 ASN B1329 -102.048 -27.197 135.420 1.00120.06 A N -ATOM 7488 OD1 ASN B1329 -102.466 -28.447 137.238 1.00120.47 A O -ATOM 7489 N PRO B1330 -100.965 -32.191 136.779 1.00102.94 A N -ATOM 7490 CA PRO B1330 -101.430 -33.211 137.737 1.00111.49 A C -ATOM 7491 C PRO B1330 -102.328 -32.671 138.838 1.00114.47 A C -ATOM 7492 O PRO B1330 -103.162 -33.421 139.362 1.00106.21 A O -ATOM 7493 CB PRO B1330 -100.120 -33.773 138.306 1.00110.05 A C -ATOM 7494 CG PRO B1330 -99.126 -33.557 137.225 1.00101.80 A C -ATOM 7495 CD PRO B1330 -99.505 -32.255 136.579 1.00107.44 A C -ATOM 7496 N ILE B1331 -102.186 -31.398 139.211 1.00118.44 A N -ATOM 7497 CA ILE B1331 -103.076 -30.822 140.214 1.00113.04 A C -ATOM 7498 C ILE B1331 -104.483 -30.664 139.648 1.00113.86 A C -ATOM 7499 O ILE B1331 -105.479 -30.863 140.355 1.00117.40 A O -ATOM 7500 CB ILE B1331 -102.506 -29.485 140.726 1.00104.97 A C -ATOM 7501 CG1 ILE B1331 -101.252 -29.730 141.568 1.00104.45 A C -ATOM 7502 CG2 ILE B1331 -103.545 -28.723 141.535 1.00 95.50 A C -ATOM 7503 CD1 ILE B1331 -100.672 -28.474 142.185 1.00109.73 A C -ATOM 7504 N GLN B1332 -104.590 -30.328 138.361 1.00110.72 A N -ATOM 7505 CA GLN B1332 -105.898 -30.143 137.741 1.00112.30 A C -ATOM 7506 C GLN B1332 -106.560 -31.474 137.404 1.00117.15 A C -ATOM 7507 O GLN B1332 -107.764 -31.642 137.628 1.00118.83 A O -ATOM 7508 CB GLN B1332 -105.764 -29.290 136.481 1.00115.65 A C -ATOM 7509 CG GLN B1332 -105.550 -27.814 136.749 1.00118.62 A C -ATOM 7510 CD GLN B1332 -105.116 -27.062 135.509 1.00126.16 A C -ATOM 7511 NE2 GLN B1332 -104.958 -25.752 135.638 1.00124.94 A N -ATOM 7512 OE1 GLN B1332 -104.915 -27.652 134.449 1.00126.67 A O -ATOM 7513 N THR B1333 -105.796 -32.427 136.864 1.00113.83 A N -ATOM 7514 CA THR B1333 -106.371 -33.708 136.465 1.00114.54 A C -ATOM 7515 C THR B1333 -106.892 -34.505 137.653 1.00117.22 A C -ATOM 7516 O THR B1333 -107.683 -35.436 137.462 1.00124.84 A O -ATOM 7517 CB THR B1333 -105.339 -34.541 135.701 1.00115.05 A C -ATOM 7518 CG2 THR B1333 -104.783 -33.757 134.525 1.00119.05 A C -ATOM 7519 OG1 THR B1333 -104.265 -34.902 136.580 1.00117.07 A O -ATOM 7520 N GLN B1334 -106.470 -34.167 138.871 1.00111.86 A N -ATOM 7521 CA GLN B1334 -106.938 -34.866 140.060 1.00111.29 A C -ATOM 7522 C GLN B1334 -108.206 -34.251 140.638 1.00107.35 A C -ATOM 7523 O GLN B1334 -109.041 -34.976 141.192 1.00108.29 A O -ATOM 7524 CB GLN B1334 -105.836 -34.883 141.123 1.00109.16 A C -ATOM 7525 CG GLN B1334 -106.146 -35.742 142.336 1.00 97.31 A C -ATOM 7526 CD GLN B1334 -104.981 -35.820 143.302 1.00107.08 A C -ATOM 7527 NE2 GLN B1334 -105.264 -36.208 144.540 1.00128.32 A N -ATOM 7528 OE1 GLN B1334 -103.840 -35.535 142.939 1.00102.79 A O -ATOM 7529 N VAL B1335 -108.373 -32.930 140.515 1.00104.11 A N -ATOM 7530 CA VAL B1335 -109.575 -32.261 141.009 1.00109.57 A C -ATOM 7531 C VAL B1335 -110.658 -32.152 139.943 1.00118.55 A C -ATOM 7532 O VAL B1335 -111.779 -31.719 140.254 1.00113.33 A O -ATOM 7533 CB VAL B1335 -109.221 -30.861 141.552 1.00110.73 A C -ATOM 7534 CG1 VAL B1335 -109.089 -29.860 140.411 1.00101.90 A C -ATOM 7535 CG2 VAL B1335 -110.245 -30.401 142.582 1.00122.88 A C -ATOM 7536 N PHE B1336 -110.360 -32.540 138.700 1.00123.17 A N -ATOM 7537 CA PHE B1336 -111.324 -32.466 137.605 1.00126.10 A C -ATOM 7538 C PHE B1336 -112.624 -33.181 137.965 1.00124.06 A C -ATOM 7539 O PHE B1336 -113.706 -32.584 137.938 1.00117.57 A O -ATOM 7540 CB PHE B1336 -110.682 -33.067 136.344 1.00132.32 A C -ATOM 7541 CG PHE B1336 -111.508 -32.941 135.076 1.00138.30 A C -ATOM 7542 CD1 PHE B1336 -112.778 -32.385 135.073 1.00131.94 A C -ATOM 7543 CD2 PHE B1336 -110.990 -33.396 133.874 1.00134.65 A C -ATOM 7544 CE1 PHE B1336 -113.510 -32.297 133.908 1.00123.05 A C -ATOM 7545 CE2 PHE B1336 -111.718 -33.300 132.704 1.00141.73 A C -ATOM 7546 CZ PHE B1336 -112.979 -32.748 132.722 1.00138.09 A C -ATOM 7547 N ASN B1337 -112.529 -34.467 138.316 1.00121.36 A N -ATOM 7548 CA ASN B1337 -113.725 -35.289 138.481 1.00126.68 A C -ATOM 7549 C ASN B1337 -114.671 -34.726 139.535 1.00127.32 A C -ATOM 7550 O ASN B1337 -115.889 -34.916 139.439 1.00132.10 A O -ATOM 7551 CB ASN B1337 -113.325 -36.721 138.838 1.00127.48 A C -ATOM 7552 CG ASN B1337 -114.507 -37.669 138.855 1.00140.24 A C -ATOM 7553 ND2 ASN B1337 -114.384 -38.753 139.613 1.00143.79 A N -ATOM 7554 OD1 ASN B1337 -115.519 -37.432 138.196 1.00141.73 A O -ATOM 7555 N THR B1338 -114.142 -34.024 140.536 1.00120.51 A N -ATOM 7556 CA THR B1338 -114.975 -33.501 141.611 1.00111.55 A C -ATOM 7557 C THR B1338 -115.574 -32.139 141.279 1.00113.56 A C -ATOM 7558 O THR B1338 -116.742 -31.885 141.590 1.00113.25 A O -ATOM 7559 CB THR B1338 -114.162 -33.408 142.906 1.00112.44 A C -ATOM 7560 CG2 THR B1338 -115.048 -32.972 144.061 1.00113.02 A C -ATOM 7561 OG1 THR B1338 -113.595 -34.689 143.208 1.00111.85 A O -ATOM 7562 N VAL B1339 -114.802 -31.257 140.643 1.00115.73 A N -ATOM 7563 CA VAL B1339 -115.280 -29.896 140.421 1.00119.93 A C -ATOM 7564 C VAL B1339 -116.253 -29.829 139.245 1.00120.08 A C -ATOM 7565 O VAL B1339 -117.113 -28.940 139.200 1.00116.61 A O -ATOM 7566 CB VAL B1339 -114.086 -28.944 140.227 1.00115.41 A C -ATOM 7567 CG1 VAL B1339 -113.347 -29.259 138.935 1.00123.78 A C -ATOM 7568 CG2 VAL B1339 -114.542 -27.490 140.257 1.00110.41 A C -ATOM 7569 N TYR B1340 -116.157 -30.755 138.291 1.00122.23 A N -ATOM 7570 CA TYR B1340 -117.008 -30.738 137.107 1.00129.23 A C -ATOM 7571 C TYR B1340 -118.067 -31.832 137.141 1.00132.67 A C -ATOM 7572 O TYR B1340 -119.260 -31.540 137.021 1.00124.61 A O -ATOM 7573 CB TYR B1340 -116.154 -30.863 135.837 1.00131.00 A C -ATOM 7574 CG TYR B1340 -116.878 -30.468 134.566 1.00133.74 A C -ATOM 7575 CD1 TYR B1340 -118.031 -29.693 134.608 1.00131.49 A C -ATOM 7576 CD2 TYR B1340 -116.410 -30.874 133.324 1.00121.53 A C -ATOM 7577 CE1 TYR B1340 -118.692 -29.333 133.448 1.00128.95 A C -ATOM 7578 CE2 TYR B1340 -117.064 -30.521 132.163 1.00130.93 A C -ATOM 7579 CZ TYR B1340 -118.203 -29.750 132.228 1.00137.50 A C -ATOM 7580 OH TYR B1340 -118.855 -29.398 131.068 1.00140.25 A O -ATOM 7581 N ASN B1341 -117.667 -33.092 137.298 1.00133.90 A N -ATOM 7582 CA ASN B1341 -118.612 -34.209 137.277 1.00132.46 A C -ATOM 7583 C ASN B1341 -119.330 -34.415 138.606 1.00129.16 A C -ATOM 7584 O ASN B1341 -119.507 -35.553 139.046 1.00135.33 A O -ATOM 7585 CB ASN B1341 -117.882 -35.481 136.853 1.00133.85 A C -ATOM 7586 CG ASN B1341 -117.667 -35.557 135.354 1.00136.06 A C -ATOM 7587 ND2 ASN B1341 -116.616 -36.256 134.942 1.00141.61 A N -ATOM 7588 OD1 ASN B1341 -118.438 -34.996 134.576 1.00130.82 A O -ATOM 7589 N SER B1342 -119.756 -33.337 139.258 1.00127.28 A N -ATOM 7590 CA SER B1342 -120.499 -33.424 140.508 1.00132.15 A C -ATOM 7591 C SER B1342 -121.166 -32.078 140.760 1.00128.50 A C -ATOM 7592 O SER B1342 -120.977 -31.118 140.008 1.00130.72 A O -ATOM 7593 CB SER B1342 -119.589 -33.823 141.675 1.00120.82 A C -ATOM 7594 OG SER B1342 -118.727 -32.759 142.036 1.00119.10 A O -ATOM 7595 N ASP B1343 -121.950 -32.014 141.832 1.00120.46 A N -ATOM 7596 CA ASP B1343 -122.609 -30.788 142.266 1.00127.57 A C -ATOM 7597 C ASP B1343 -122.456 -30.604 143.768 1.00135.81 A C -ATOM 7598 O ASP B1343 -123.390 -30.196 144.465 1.00141.34 A O -ATOM 7599 CB ASP B1343 -124.082 -30.781 141.866 1.00135.26 A C -ATOM 7600 CG ASP B1343 -124.293 -30.345 140.429 1.00130.37 A C -ATOM 7601 OD1 ASP B1343 -123.710 -29.315 140.028 1.00122.40 A O -ATOM 7602 OD2 ASP B1343 -125.041 -31.030 139.701 1.00126.81 A O -ATOM 7603 N ASP B1344 -121.271 -30.905 144.289 1.00132.80 A N -ATOM 7604 CA ASP B1344 -120.959 -30.739 145.699 1.00133.45 A C -ATOM 7605 C ASP B1344 -119.937 -29.623 145.882 1.00126.13 A C -ATOM 7606 O ASP B1344 -119.372 -29.095 144.921 1.00120.80 A O -ATOM 7607 CB ASP B1344 -120.443 -32.052 146.302 1.00130.05 A C -ATOM 7608 CG ASP B1344 -119.224 -32.593 145.577 1.00128.59 A C -ATOM 7609 OD1 ASP B1344 -118.905 -32.087 144.480 1.00136.06 A O -ATOM 7610 OD2 ASP B1344 -118.585 -33.527 146.105 1.00120.59 A O -ATOM 7611 N ASN B1345 -119.709 -29.265 147.143 1.00125.49 A N -ATOM 7612 CA ASN B1345 -118.769 -28.205 147.478 1.00112.33 A C -ATOM 7613 C ASN B1345 -117.349 -28.758 147.487 1.00112.77 A C -ATOM 7614 O ASN B1345 -117.087 -29.802 148.092 1.00114.80 A O -ATOM 7615 CB ASN B1345 -119.114 -27.604 148.839 1.00109.98 A C -ATOM 7616 CG ASN B1345 -120.607 -27.595 149.109 1.00113.04 A C -ATOM 7617 ND2 ASN B1345 -121.368 -26.985 148.208 1.00113.43 A N -ATOM 7618 OD1 ASN B1345 -121.071 -28.131 150.116 1.00122.09 A O -ATOM 7619 N VAL B1346 -116.433 -28.058 146.819 1.00110.75 A N -ATOM 7620 CA VAL B1346 -115.054 -28.511 146.695 1.00111.02 A C -ATOM 7621 C VAL B1346 -114.109 -27.371 147.055 1.00106.84 A C -ATOM 7622 O VAL B1346 -114.411 -26.192 146.843 1.00 96.33 A O -ATOM 7623 CB VAL B1346 -114.755 -29.058 145.277 1.00113.01 A C -ATOM 7624 CG1 VAL B1346 -114.724 -27.936 144.253 1.00107.53 A C -ATOM 7625 CG2 VAL B1346 -113.452 -29.849 145.261 1.00106.05 A C -ATOM 7626 N PHE B1347 -112.959 -27.737 147.620 1.00107.38 A N -ATOM 7627 CA PHE B1347 -111.923 -26.797 148.028 1.00103.46 A C -ATOM 7628 C PHE B1347 -110.600 -27.244 147.425 1.00105.90 A C -ATOM 7629 O PHE B1347 -110.188 -28.393 147.615 1.00106.04 A O -ATOM 7630 CB PHE B1347 -111.828 -26.721 149.560 1.00110.00 A C -ATOM 7631 CG PHE B1347 -110.577 -26.053 150.070 1.00103.34 A C -ATOM 7632 CD1 PHE B1347 -109.430 -26.791 150.328 1.00101.29 A C -ATOM 7633 CD2 PHE B1347 -110.555 -24.691 150.313 1.00 99.14 A C -ATOM 7634 CE1 PHE B1347 -108.284 -26.179 150.801 1.00100.14 A C -ATOM 7635 CE2 PHE B1347 -109.415 -24.076 150.791 1.00 89.86 A C -ATOM 7636 CZ PHE B1347 -108.277 -24.820 151.033 1.00 91.43 A C -ATOM 7637 N VAL B1348 -109.938 -26.342 146.706 1.00105.74 A N -ATOM 7638 CA VAL B1348 -108.677 -26.638 146.033 1.00108.09 A C -ATOM 7639 C VAL B1348 -107.591 -25.769 146.650 1.00107.17 A C -ATOM 7640 O VAL B1348 -107.719 -24.538 146.688 1.00102.22 A O -ATOM 7641 CB VAL B1348 -108.768 -26.405 144.517 1.00 95.47 A C -ATOM 7642 CG1 VAL B1348 -107.526 -26.949 143.823 1.00 96.30 A C -ATOM 7643 CG2 VAL B1348 -110.026 -27.046 143.957 1.00 97.87 A C -ATOM 7644 N GLY B1349 -106.523 -26.406 147.125 1.00100.40 A N -ATOM 7645 CA GLY B1349 -105.410 -25.689 147.714 1.00 93.92 A C -ATOM 7646 C GLY B1349 -104.095 -25.958 147.012 1.00 99.96 A C -ATOM 7647 O GLY B1349 -103.472 -27.003 147.222 1.00 97.90 A O -ATOM 7648 N ALA B1350 -103.663 -25.020 146.176 1.00104.26 A N -ATOM 7649 CA ALA B1350 -102.434 -25.136 145.408 1.00109.89 A C -ATOM 7650 C ALA B1350 -101.747 -23.781 145.369 1.00108.16 A C -ATOM 7651 O ALA B1350 -102.420 -22.744 145.394 1.00102.66 A O -ATOM 7652 CB ALA B1350 -102.705 -25.625 143.976 1.00116.17 A C -ATOM 7653 N PRO B1351 -100.413 -23.756 145.303 1.00108.46 A N -ATOM 7654 CA PRO B1351 -99.697 -22.473 145.323 1.00107.02 A C -ATOM 7655 C PRO B1351 -100.152 -21.550 144.203 1.00107.36 A C -ATOM 7656 O PRO B1351 -100.650 -21.992 143.165 1.00115.03 A O -ATOM 7657 CB PRO B1351 -98.230 -22.881 145.143 1.00104.58 A C -ATOM 7658 CG PRO B1351 -98.171 -24.296 145.578 1.00103.60 A C -ATOM 7659 CD PRO B1351 -99.493 -24.903 145.232 1.00106.05 A C -ATOM 7660 N THR B1352 -99.982 -20.249 144.431 1.00104.10 A N -ATOM 7661 CA THR B1352 -100.353 -19.264 143.424 1.00109.99 A C -ATOM 7662 C THR B1352 -99.505 -19.448 142.171 1.00111.87 A C -ATOM 7663 O THR B1352 -98.286 -19.632 142.247 1.00103.71 A O -ATOM 7664 CB THR B1352 -100.197 -17.848 143.981 1.00104.13 A C -ATOM 7665 CG2 THR B1352 -98.829 -17.662 144.620 1.00109.49 A C -ATOM 7666 OG1 THR B1352 -100.374 -16.891 142.928 1.00 93.42 A O -ATOM 7667 N GLY B1353 -100.160 -19.413 141.014 1.00116.81 A N -ATOM 7668 CA GLY B1353 -99.495 -19.710 139.763 1.00117.18 A C -ATOM 7669 C GLY B1353 -99.398 -21.201 139.518 1.00120.51 A C -ATOM 7670 O GLY B1353 -98.310 -21.730 139.271 1.00122.41 A O -ATOM 7671 N SER B1354 -100.536 -21.895 139.593 1.00114.29 A N -ATOM 7672 CA SER B1354 -100.568 -23.341 139.409 1.00113.39 A C -ATOM 7673 C SER B1354 -101.745 -23.767 138.541 1.00117.48 A C -ATOM 7674 O SER B1354 -102.248 -24.887 138.680 1.00113.24 A O -ATOM 7675 CB SER B1354 -100.629 -24.065 140.755 1.00111.40 A C -ATOM 7676 OG SER B1354 -99.466 -23.813 141.524 1.00116.74 A O -ATOM 7677 N GLY B1355 -102.196 -22.891 137.645 1.00122.13 A N -ATOM 7678 CA GLY B1355 -103.355 -23.195 136.827 1.00125.91 A C -ATOM 7679 C GLY B1355 -104.632 -23.383 137.610 1.00118.04 A C -ATOM 7680 O GLY B1355 -105.587 -23.972 137.097 1.00117.71 A O -ATOM 7681 N LYS B1356 -104.674 -22.892 138.849 1.00114.42 A N -ATOM 7682 CA LYS B1356 -105.839 -23.071 139.705 1.00113.33 A C -ATOM 7683 C LYS B1356 -107.034 -22.246 139.247 1.00105.47 A C -ATOM 7684 O LYS B1356 -108.162 -22.536 139.658 1.00102.96 A O -ATOM 7685 CB LYS B1356 -105.490 -22.713 141.156 1.00122.69 A C -ATOM 7686 CG LYS B1356 -105.279 -21.217 141.436 1.00127.09 A C -ATOM 7687 CD LYS B1356 -104.010 -20.664 140.793 1.00124.41 A C -ATOM 7688 CE LYS B1356 -103.765 -19.217 141.177 1.00114.63 A C -ATOM 7689 NZ LYS B1356 -102.862 -18.544 140.202 1.00109.17 A N -ATOM 7690 N THR B1357 -106.817 -21.233 138.404 1.00111.62 A N -ATOM 7691 CA THR B1357 -107.911 -20.352 138.010 1.00106.89 A C -ATOM 7692 C THR B1357 -108.935 -21.081 137.148 1.00108.24 A C -ATOM 7693 O THR B1357 -110.142 -20.850 137.282 1.00114.58 A O -ATOM 7694 CB THR B1357 -107.363 -19.130 137.272 1.00111.61 A C -ATOM 7695 CG2 THR B1357 -108.470 -18.114 137.026 1.00 96.01 A C -ATOM 7696 OG1 THR B1357 -106.332 -18.519 138.057 1.00117.42 A O -ATOM 7697 N ILE B1358 -108.478 -21.969 136.260 1.00110.58 A N -ATOM 7698 CA ILE B1358 -109.417 -22.679 135.400 1.00113.61 A C -ATOM 7699 C ILE B1358 -110.185 -23.747 136.166 1.00111.75 A C -ATOM 7700 O ILE B1358 -111.241 -24.191 135.704 1.00105.60 A O -ATOM 7701 CB ILE B1358 -108.700 -23.296 134.184 1.00115.38 A C -ATOM 7702 CG1 ILE B1358 -107.866 -24.510 134.597 1.00113.52 A C -ATOM 7703 CG2 ILE B1358 -107.828 -22.257 133.494 1.00110.72 A C -ATOM 7704 CD1 ILE B1358 -107.319 -25.290 133.421 1.00112.11 A C -ATOM 7705 N CYS B1359 -109.685 -24.172 137.331 1.00113.86 A N -ATOM 7706 CA CYS B1359 -110.447 -25.100 138.162 1.00105.38 A C -ATOM 7707 C CYS B1359 -111.782 -24.493 138.569 1.00102.17 A C -ATOM 7708 O CYS B1359 -112.795 -25.197 138.652 1.00105.69 A O -ATOM 7709 CB CYS B1359 -109.636 -25.492 139.397 1.00103.88 A C -ATOM 7710 SG CYS B1359 -108.209 -26.546 139.053 1.00103.21 A S -ATOM 7711 N ALA B1360 -111.803 -23.183 138.824 1.00103.05 A N -ATOM 7712 CA ALA B1360 -113.066 -22.498 139.073 1.00106.26 A C -ATOM 7713 C ALA B1360 -113.927 -22.447 137.819 1.00111.02 A C -ATOM 7714 O ALA B1360 -115.159 -22.413 137.914 1.00114.39 A O -ATOM 7715 CB ALA B1360 -112.803 -21.087 139.595 1.00107.39 A C -ATOM 7716 N GLU B1361 -113.300 -22.442 136.640 1.00113.93 A N -ATOM 7717 CA GLU B1361 -114.061 -22.441 135.396 1.00115.63 A C -ATOM 7718 C GLU B1361 -114.708 -23.794 135.136 1.00114.95 A C -ATOM 7719 O GLU B1361 -115.772 -23.860 134.510 1.00116.34 A O -ATOM 7720 CB GLU B1361 -113.155 -22.052 134.228 1.00113.19 A C -ATOM 7721 CG GLU B1361 -112.446 -20.725 134.421 1.00108.00 A C -ATOM 7722 CD GLU B1361 -111.419 -20.448 133.342 1.00113.08 A C -ATOM 7723 OE1 GLU B1361 -110.959 -21.411 132.694 1.00121.37 A O -ATOM 7724 OE2 GLU B1361 -111.071 -19.265 133.141 1.00111.91 A O -ATOM 7725 N PHE B1362 -114.083 -24.880 135.598 1.00113.11 A N -ATOM 7726 CA PHE B1362 -114.698 -26.196 135.466 1.00110.61 A C -ATOM 7727 C PHE B1362 -116.014 -26.269 136.226 1.00114.03 A C -ATOM 7728 O PHE B1362 -116.944 -26.960 135.796 1.00115.95 A O -ATOM 7729 CB PHE B1362 -113.736 -27.277 135.955 1.00104.80 A C -ATOM 7730 CG PHE B1362 -112.752 -27.728 134.916 1.00110.10 A C -ATOM 7731 CD1 PHE B1362 -111.771 -26.870 134.454 1.00111.46 A C -ATOM 7732 CD2 PHE B1362 -112.809 -29.009 134.398 1.00125.87 A C -ATOM 7733 CE1 PHE B1362 -110.864 -27.280 133.498 1.00127.49 A C -ATOM 7734 CE2 PHE B1362 -111.904 -29.424 133.441 1.00125.25 A C -ATOM 7735 CZ PHE B1362 -110.932 -28.559 132.991 1.00126.12 A C -ATOM 7736 N ALA B1363 -116.111 -25.564 137.356 1.00117.84 A N -ATOM 7737 CA ALA B1363 -117.386 -25.457 138.053 1.00118.37 A C -ATOM 7738 C ALA B1363 -118.363 -24.572 137.292 1.00117.61 A C -ATOM 7739 O ALA B1363 -119.582 -24.733 137.430 1.00123.66 A O -ATOM 7740 CB ALA B1363 -117.169 -24.915 139.466 1.00118.21 A C -ATOM 7741 N ILE B1364 -117.851 -23.638 136.488 1.00108.97 A N -ATOM 7742 CA ILE B1364 -118.723 -22.765 135.709 1.00113.55 A C -ATOM 7743 C ILE B1364 -119.355 -23.534 134.556 1.00122.62 A C -ATOM 7744 O ILE B1364 -120.531 -23.334 134.229 1.00130.84 A O -ATOM 7745 CB ILE B1364 -117.936 -21.535 135.218 1.00116.63 A C -ATOM 7746 CG1 ILE B1364 -117.574 -20.632 136.400 1.00114.26 A C -ATOM 7747 CG2 ILE B1364 -118.730 -20.767 134.175 1.00105.18 A C -ATOM 7748 CD1 ILE B1364 -116.894 -19.341 136.002 1.00103.33 A C -ATOM 7749 N LEU B1365 -118.592 -24.433 133.929 1.00121.63 A N -ATOM 7750 CA LEU B1365 -119.147 -25.250 132.855 1.00122.39 A C -ATOM 7751 C LEU B1365 -120.223 -26.197 133.371 1.00125.22 A C -ATOM 7752 O LEU B1365 -121.132 -26.569 132.620 1.00128.47 A O -ATOM 7753 CB LEU B1365 -118.033 -26.035 132.162 1.00122.92 A C -ATOM 7754 CG LEU B1365 -116.828 -25.224 131.678 1.00113.60 A C -ATOM 7755 CD1 LEU B1365 -115.867 -26.105 130.894 1.00115.93 A C -ATOM 7756 CD2 LEU B1365 -117.274 -24.034 130.841 1.00111.50 A C -ATOM 7757 N ARG B1366 -120.137 -26.597 134.642 1.00127.01 A N -ATOM 7758 CA ARG B1366 -121.173 -27.441 135.228 1.00121.04 A C -ATOM 7759 C ARG B1366 -122.496 -26.694 135.342 1.00120.77 A C -ATOM 7760 O ARG B1366 -123.567 -27.280 135.146 1.00124.66 A O -ATOM 7761 CB ARG B1366 -120.720 -27.945 136.598 1.00118.47 A C -ATOM 7762 CG ARG B1366 -121.779 -28.710 137.376 1.00119.96 A C -ATOM 7763 CD ARG B1366 -122.005 -30.095 136.799 1.00123.89 A C -ATOM 7764 NE ARG B1366 -122.796 -30.936 137.693 1.00126.00 A N -ATOM 7765 CZ ARG B1366 -122.764 -32.265 137.690 1.00131.36 A C -ATOM 7766 NH1 ARG B1366 -121.976 -32.909 136.841 1.00129.66 A N -ATOM 7767 NH2 ARG B1366 -123.518 -32.950 138.540 1.00136.40 A N -ATOM 7768 N MET B1367 -122.441 -25.396 135.650 1.00121.57 A N -ATOM 7769 CA MET B1367 -123.668 -24.624 135.820 1.00123.96 A C -ATOM 7770 C MET B1367 -124.334 -24.334 134.480 1.00128.48 A C -ATOM 7771 O MET B1367 -125.566 -24.324 134.383 1.00133.47 A O -ATOM 7772 CB MET B1367 -123.369 -23.323 136.563 1.00114.93 A C -ATOM 7773 CG MET B1367 -124.605 -22.518 136.925 1.00122.41 A C -ATOM 7774 SD MET B1367 -124.214 -20.832 137.426 1.00116.87 A S -ATOM 7775 CE MET B1367 -123.675 -20.136 135.868 1.00120.30 A C -ATOM 7776 N LEU B1368 -123.536 -24.093 133.436 1.00127.49 A N -ATOM 7777 CA LEU B1368 -124.106 -23.768 132.132 1.00133.78 A C -ATOM 7778 C LEU B1368 -124.793 -24.971 131.497 1.00131.05 A C -ATOM 7779 O LEU B1368 -125.758 -24.803 130.743 1.00124.60 A O -ATOM 7780 CB LEU B1368 -123.020 -23.226 131.201 1.00132.66 A C -ATOM 7781 CG LEU B1368 -122.864 -21.704 131.115 1.00125.02 A C -ATOM 7782 CD1 LEU B1368 -122.615 -21.093 132.484 1.00126.22 A C -ATOM 7783 CD2 LEU B1368 -121.746 -21.335 130.152 1.00126.49 A C -ATOM 7784 N LEU B1369 -124.317 -26.184 131.786 1.00130.05 A N -ATOM 7785 CA LEU B1369 -124.932 -27.381 131.222 1.00128.21 A C -ATOM 7786 C LEU B1369 -126.291 -27.684 131.836 1.00127.96 A C -ATOM 7787 O LEU B1369 -127.069 -28.439 131.242 1.00131.83 A O -ATOM 7788 CB LEU B1369 -124.007 -28.586 131.400 1.00128.96 A C -ATOM 7789 CG LEU B1369 -123.137 -28.977 130.203 1.00133.62 A C -ATOM 7790 CD1 LEU B1369 -122.199 -27.847 129.822 1.00127.34 A C -ATOM 7791 CD2 LEU B1369 -122.356 -30.247 130.504 1.00138.49 A C -ATOM 7792 N GLN B1370 -126.596 -27.119 133.005 1.00127.69 A N -ATOM 7793 CA GLN B1370 -127.852 -27.387 133.696 1.00128.62 A C -ATOM 7794 C GLN B1370 -128.642 -26.112 133.969 1.00135.02 A C -ATOM 7795 O GLN B1370 -129.486 -26.089 134.871 1.00140.17 A O -ATOM 7796 CB GLN B1370 -127.587 -28.145 134.998 1.00127.82 A C -ATOM 7797 CG GLN B1370 -127.067 -29.559 134.784 1.00124.39 A C -ATOM 7798 CD GLN B1370 -126.003 -29.951 135.790 1.00132.43 A C -ATOM 7799 NE2 GLN B1370 -125.637 -31.228 135.795 1.00126.40 A N -ATOM 7800 OE1 GLN B1370 -125.514 -29.117 136.551 1.00136.87 A O -ATOM 7801 N SER B1371 -128.388 -25.051 133.206 1.00134.68 A N -ATOM 7802 CA SER B1371 -129.121 -23.802 133.348 1.00140.64 A C -ATOM 7803 C SER B1371 -128.923 -22.976 132.086 1.00146.52 A C -ATOM 7804 O SER B1371 -127.805 -22.879 131.573 1.00146.28 A O -ATOM 7805 CB SER B1371 -128.660 -23.013 134.579 1.00142.78 A C -ATOM 7806 OG SER B1371 -129.433 -21.837 134.749 1.00145.66 A O -ATOM 7807 N SER B1372 -130.013 -22.389 131.591 1.00150.37 A N -ATOM 7808 CA SER B1372 -129.953 -21.541 130.407 1.00156.05 A C -ATOM 7809 C SER B1372 -129.083 -20.319 130.676 1.00152.57 A C -ATOM 7810 O SER B1372 -127.938 -20.251 130.216 1.00141.93 A O -ATOM 7811 CB SER B1372 -131.359 -21.117 129.977 1.00161.66 A C -ATOM 7812 OG SER B1372 -132.047 -20.477 131.038 1.00164.17 A O -ATOM 7813 N GLU B1373 -129.616 -19.354 131.416 1.00158.61 A N -ATOM 7814 CA GLU B1373 -128.860 -18.195 131.883 1.00157.32 A C -ATOM 7815 C GLU B1373 -128.622 -18.394 133.378 1.00151.83 A C -ATOM 7816 O GLU B1373 -129.398 -17.930 134.215 1.00144.13 A O -ATOM 7817 CB GLU B1373 -129.595 -16.885 131.590 1.00155.29 A C -ATOM 7818 CG GLU B1373 -131.112 -16.991 131.605 1.00157.41 A C -ATOM 7819 CD GLU B1373 -131.693 -17.224 130.224 1.00165.95 A C -ATOM 7820 OE1 GLU B1373 -131.007 -17.841 129.383 1.00164.20 A O -ATOM 7821 OE2 GLU B1373 -132.837 -16.786 129.977 1.00173.97 A O -ATOM 7822 N GLY B1374 -127.542 -19.096 133.704 1.00146.82 A N -ATOM 7823 CA GLY B1374 -127.236 -19.409 135.086 1.00136.06 A C -ATOM 7824 C GLY B1374 -126.923 -18.172 135.906 1.00130.44 A C -ATOM 7825 O GLY B1374 -126.839 -17.047 135.415 1.00130.31 A O -ATOM 7826 N ARG B1375 -126.748 -18.402 137.206 1.00122.01 A N -ATOM 7827 CA ARG B1375 -126.488 -17.338 138.173 1.00120.76 A C -ATOM 7828 C ARG B1375 -125.235 -17.711 138.960 1.00125.38 A C -ATOM 7829 O ARG B1375 -125.297 -18.528 139.883 1.00126.99 A O -ATOM 7830 CB ARG B1375 -127.685 -17.137 139.098 1.00126.86 A C -ATOM 7831 CG ARG B1375 -129.030 -17.112 138.389 1.00130.04 A C -ATOM 7832 CD ARG B1375 -129.179 -15.875 137.523 1.00135.35 A C -ATOM 7833 NE ARG B1375 -129.431 -14.680 138.322 1.00127.60 A N -ATOM 7834 CZ ARG B1375 -129.618 -13.467 137.812 1.00126.53 A C -ATOM 7835 NH1 ARG B1375 -129.580 -13.287 136.499 1.00126.65 A N -ATOM 7836 NH2 ARG B1375 -129.843 -12.436 138.614 1.00125.89 A N -ATOM 7837 N CYS B1376 -124.102 -17.114 138.596 1.00126.97 A N -ATOM 7838 CA CYS B1376 -122.828 -17.388 139.248 1.00118.74 A C -ATOM 7839 C CYS B1376 -122.214 -16.086 139.737 1.00117.67 A C -ATOM 7840 O CYS B1376 -122.130 -15.113 138.981 1.00109.27 A O -ATOM 7841 CB CYS B1376 -121.858 -18.101 138.301 1.00112.24 A C -ATOM 7842 SG CYS B1376 -120.130 -18.024 138.823 1.00106.71 A S -ATOM 7843 N VAL B1377 -121.779 -16.076 140.995 1.00118.13 A N -ATOM 7844 CA VAL B1377 -121.147 -14.915 141.612 1.00110.31 A C -ATOM 7845 C VAL B1377 -119.719 -15.304 141.968 1.00108.42 A C -ATOM 7846 O VAL B1377 -119.498 -16.153 142.841 1.00103.18 A O -ATOM 7847 CB VAL B1377 -121.913 -14.429 142.849 1.00104.66 A C -ATOM 7848 CG1 VAL B1377 -121.312 -13.133 143.367 1.00100.14 A C -ATOM 7849 CG2 VAL B1377 -123.386 -14.243 142.522 1.00114.19 A C -ATOM 7850 N TYR B1378 -118.753 -14.687 141.295 1.00109.22 A N -ATOM 7851 CA TYR B1378 -117.335 -14.939 141.522 1.00102.07 A C -ATOM 7852 C TYR B1378 -116.769 -13.809 142.374 1.00 99.07 A C -ATOM 7853 O TYR B1378 -116.864 -12.636 141.998 1.00 91.21 A O -ATOM 7854 CB TYR B1378 -116.595 -15.051 140.189 1.00106.32 A C -ATOM 7855 CG TYR B1378 -115.085 -15.058 140.285 1.00 99.57 A C -ATOM 7856 CD1 TYR B1378 -114.394 -16.217 140.610 1.00 95.76 A C -ATOM 7857 CD2 TYR B1378 -114.351 -13.910 140.024 1.00 98.18 A C -ATOM 7858 CE1 TYR B1378 -113.014 -16.227 140.687 1.00 95.74 A C -ATOM 7859 CE2 TYR B1378 -112.974 -13.910 140.096 1.00 93.91 A C -ATOM 7860 CZ TYR B1378 -112.309 -15.070 140.429 1.00 92.33 A C -ATOM 7861 OH TYR B1378 -110.936 -15.070 140.501 1.00100.63 A O -ATOM 7862 N ILE B1379 -116.188 -14.163 143.518 1.00 98.04 A N -ATOM 7863 CA ILE B1379 -115.695 -13.195 144.492 1.00 98.58 A C -ATOM 7864 C ILE B1379 -114.175 -13.262 144.524 1.00 96.83 A C -ATOM 7865 O ILE B1379 -113.595 -14.354 144.549 1.00 95.31 A O -ATOM 7866 CB ILE B1379 -116.290 -13.450 145.888 1.00101.86 A C -ATOM 7867 CG1 ILE B1379 -117.817 -13.436 145.822 1.00 98.55 A C -ATOM 7868 CG2 ILE B1379 -115.796 -12.409 146.881 1.00107.70 A C -ATOM 7869 CD1 ILE B1379 -118.391 -12.121 145.347 1.00 97.64 A C -ATOM 7870 N THR B1380 -113.532 -12.092 144.522 1.00 92.96 A N -ATOM 7871 CA THR B1380 -112.084 -11.988 144.600 1.00 98.83 A C -ATOM 7872 C THR B1380 -111.756 -10.852 145.563 1.00105.69 A C -ATOM 7873 O THR B1380 -112.340 -9.759 145.449 1.00106.68 A O -ATOM 7874 CB THR B1380 -111.452 -11.734 143.227 1.00 99.60 A C -ATOM 7875 CG2 THR B1380 -110.073 -11.125 143.376 1.00 98.13 A C -ATOM 7876 OG1 THR B1380 -111.342 -12.972 142.515 1.00101.91 A O -ATOM 7877 N PRO B1381 -110.844 -11.069 146.516 1.00100.65 A N -ATOM 7878 CA PRO B1381 -110.572 -10.030 147.523 1.00 97.45 A C -ATOM 7879 C PRO B1381 -109.946 -8.769 146.956 1.00 93.63 A C -ATOM 7880 O PRO B1381 -110.067 -7.709 147.581 1.00 91.44 A O -ATOM 7881 CB PRO B1381 -109.617 -10.730 148.502 1.00106.11 A C -ATOM 7882 CG PRO B1381 -109.792 -12.199 148.235 1.00101.91 A C -ATOM 7883 CD PRO B1381 -110.073 -12.294 146.773 1.00 93.79 A C -ATOM 7884 N MET B1382 -109.290 -8.839 145.802 1.00 99.98 A N -ATOM 7885 CA MET B1382 -108.624 -7.686 145.216 1.00100.98 A C -ATOM 7886 C MET B1382 -109.434 -7.136 144.050 1.00 98.70 A C -ATOM 7887 O MET B1382 -109.957 -7.894 143.228 1.00 91.09 A O -ATOM 7888 CB MET B1382 -107.215 -8.051 144.748 1.00 95.79 A C -ATOM 7889 CG MET B1382 -106.224 -8.229 145.884 1.00103.26 A C -ATOM 7890 SD MET B1382 -106.217 -6.809 146.995 1.00116.45 A S -ATOM 7891 CE MET B1382 -104.922 -7.277 148.139 1.00112.66 A C -ATOM 7892 N GLU B1383 -109.535 -5.806 143.988 1.00 99.98 A N -ATOM 7893 CA GLU B1383 -110.227 -5.169 142.873 1.00 98.26 A C -ATOM 7894 C GLU B1383 -109.435 -5.318 141.580 1.00101.18 A C -ATOM 7895 O GLU B1383 -110.020 -5.471 140.501 1.00100.99 A O -ATOM 7896 CB GLU B1383 -110.478 -3.694 143.186 1.00102.36 A C -ATOM 7897 CG GLU B1383 -111.145 -2.920 142.059 1.00 96.75 A C -ATOM 7898 CD GLU B1383 -112.564 -3.382 141.792 1.00112.00 A C -ATOM 7899 OE1 GLU B1383 -113.418 -3.234 142.691 1.00112.88 A O -ATOM 7900 OE2 GLU B1383 -112.824 -3.898 140.684 1.00111.68 A O -ATOM 7901 N ALA B1384 -108.103 -5.278 141.670 1.00104.11 A N -ATOM 7902 CA ALA B1384 -107.276 -5.456 140.481 1.00 89.99 A C -ATOM 7903 C ALA B1384 -107.449 -6.850 139.894 1.00 96.76 A C -ATOM 7904 O ALA B1384 -107.579 -7.007 138.675 1.00110.27 A O -ATOM 7905 CB ALA B1384 -105.809 -5.191 140.818 1.00 93.79 A C -ATOM 7906 N LEU B1385 -107.454 -7.878 140.747 1.00 95.44 A N -ATOM 7907 CA LEU B1385 -107.691 -9.234 140.268 1.00 96.70 A C -ATOM 7908 C LEU B1385 -109.128 -9.442 139.810 1.00100.98 A C -ATOM 7909 O LEU B1385 -109.389 -10.366 139.033 1.00106.50 A O -ATOM 7910 CB LEU B1385 -107.344 -10.252 141.355 1.00102.23 A C -ATOM 7911 CG LEU B1385 -105.872 -10.477 141.698 1.00107.93 A C -ATOM 7912 CD1 LEU B1385 -105.743 -11.590 142.727 1.00 99.41 A C -ATOM 7913 CD2 LEU B1385 -105.073 -10.805 140.449 1.00109.86 A C -ATOM 7914 N ALA B1386 -110.064 -8.611 140.275 1.00104.20 A N -ATOM 7915 CA ALA B1386 -111.443 -8.718 139.810 1.00107.60 A C -ATOM 7916 C ALA B1386 -111.552 -8.330 138.340 1.00107.25 A C -ATOM 7917 O ALA B1386 -112.128 -9.069 137.533 1.00103.91 A O -ATOM 7918 CB ALA B1386 -112.358 -7.847 140.670 1.00108.67 A C -ATOM 7919 N GLU B1387 -110.999 -7.170 137.975 1.00109.69 A N -ATOM 7920 CA GLU B1387 -110.979 -6.766 136.573 1.00104.22 A C -ATOM 7921 C GLU B1387 -110.078 -7.672 135.745 1.00102.26 A C -ATOM 7922 O GLU B1387 -110.300 -7.834 134.540 1.00100.28 A O -ATOM 7923 CB GLU B1387 -110.517 -5.315 136.452 1.00 96.06 A C -ATOM 7924 CG GLU B1387 -111.191 -4.360 137.423 1.00104.20 A C -ATOM 7925 CD GLU B1387 -110.378 -3.101 137.656 1.00106.60 A C -ATOM 7926 OE1 GLU B1387 -109.183 -3.090 137.292 1.00 99.88 A O -ATOM 7927 OE2 GLU B1387 -110.931 -2.125 138.204 1.00104.08 A O -ATOM 7928 N GLN B1388 -109.060 -8.266 136.372 1.00 99.03 A N -ATOM 7929 CA GLN B1388 -108.137 -9.132 135.648 1.00107.46 A C -ATOM 7930 C GLN B1388 -108.802 -10.436 135.227 1.00109.42 A C -ATOM 7931 O GLN B1388 -108.498 -10.967 134.152 1.00113.96 A O -ATOM 7932 CB GLN B1388 -106.905 -9.406 136.511 1.00112.86 A C -ATOM 7933 CG GLN B1388 -105.835 -10.245 135.841 1.00118.99 A C -ATOM 7934 CD GLN B1388 -104.520 -10.218 136.597 1.00124.22 A C -ATOM 7935 NE2 GLN B1388 -103.974 -11.396 136.877 1.00129.59 A N -ATOM 7936 OE1 GLN B1388 -104.002 -9.151 136.927 1.00120.32 A O -ATOM 7937 N VAL B1389 -109.706 -10.964 136.049 1.00108.45 A N -ATOM 7938 CA VAL B1389 -110.439 -12.169 135.681 1.00106.51 A C -ATOM 7939 C VAL B1389 -111.702 -11.838 134.889 1.00111.29 A C -ATOM 7940 O VAL B1389 -112.130 -12.637 134.049 1.00112.18 A O -ATOM 7941 CB VAL B1389 -110.769 -12.994 136.939 1.00100.32 A C -ATOM 7942 CG1 VAL B1389 -111.465 -14.296 136.569 1.00 95.75 A C -ATOM 7943 CG2 VAL B1389 -109.503 -13.281 137.730 1.00110.07 A C -ATOM 7944 N TYR B1390 -112.300 -10.667 135.126 1.00115.05 A N -ATOM 7945 CA TYR B1390 -113.513 -10.287 134.406 1.00117.16 A C -ATOM 7946 C TYR B1390 -113.263 -10.215 132.905 1.00116.98 A C -ATOM 7947 O TYR B1390 -113.970 -10.851 132.115 1.00117.30 A O -ATOM 7948 CB TYR B1390 -114.038 -8.951 134.931 1.00115.43 A C -ATOM 7949 CG TYR B1390 -114.992 -8.256 133.986 1.00113.94 A C -ATOM 7950 CD1 TYR B1390 -116.283 -8.733 133.796 1.00119.62 A C -ATOM 7951 CD2 TYR B1390 -114.603 -7.121 133.285 1.00113.22 A C -ATOM 7952 CE1 TYR B1390 -117.158 -8.101 132.932 1.00125.35 A C -ATOM 7953 CE2 TYR B1390 -115.471 -6.483 132.420 1.00118.22 A C -ATOM 7954 CZ TYR B1390 -116.747 -6.977 132.247 1.00124.74 A C -ATOM 7955 OH TYR B1390 -117.615 -6.344 131.387 1.00124.43 A O -ATOM 7956 N MET B1391 -112.258 -9.438 132.491 1.00113.53 A N -ATOM 7957 CA MET B1391 -111.917 -9.374 131.073 1.00118.43 A C -ATOM 7958 C MET B1391 -111.402 -10.713 130.562 1.00111.24 A C -ATOM 7959 O MET B1391 -111.613 -11.050 129.391 1.00112.46 A O -ATOM 7960 CB MET B1391 -110.882 -8.276 130.826 1.00128.69 A C -ATOM 7961 CG MET B1391 -111.485 -6.909 130.545 1.00139.16 A C -ATOM 7962 SD MET B1391 -110.237 -5.646 130.229 1.00170.00 A S -ATOM 7963 CE MET B1391 -111.252 -4.322 129.576 1.00134.85 A C -ATOM 7964 N ASP B1392 -110.730 -11.485 131.418 1.00107.15 A N -ATOM 7965 CA ASP B1392 -110.296 -12.821 131.023 1.00 99.85 A C -ATOM 7966 C ASP B1392 -111.491 -13.741 130.809 1.00101.92 A C -ATOM 7967 O ASP B1392 -111.479 -14.584 129.904 1.00103.77 A O -ATOM 7968 CB ASP B1392 -109.349 -13.393 132.081 1.00108.25 A C -ATOM 7969 CG ASP B1392 -108.554 -14.586 131.578 1.00110.20 A C -ATOM 7970 OD1 ASP B1392 -109.166 -15.572 131.116 1.00 99.84 A O -ATOM 7971 OD2 ASP B1392 -107.308 -14.537 131.648 1.00110.42 A O -ATOM 7972 N TRP B1393 -112.535 -13.589 131.623 1.00109.11 A N -ATOM 7973 CA TRP B1393 -113.735 -14.403 131.490 1.00107.90 A C -ATOM 7974 C TRP B1393 -114.777 -13.786 130.569 1.00111.12 A C -ATOM 7975 O TRP B1393 -115.698 -14.491 130.141 1.00111.62 A O -ATOM 7976 CB TRP B1393 -114.361 -14.656 132.865 1.00106.92 A C -ATOM 7977 CG TRP B1393 -113.699 -15.766 133.620 1.00103.82 A C -ATOM 7978 CD1 TRP B1393 -112.690 -16.569 133.176 1.00103.45 A C -ATOM 7979 CD2 TRP B1393 -114.003 -16.201 134.950 1.00 97.88 A C -ATOM 7980 CE2 TRP B1393 -113.136 -17.271 135.248 1.00 99.49 A C -ATOM 7981 CE3 TRP B1393 -114.923 -15.789 135.919 1.00 96.26 A C -ATOM 7982 NE1 TRP B1393 -112.344 -17.474 134.149 1.00100.90 A N -ATOM 7983 CZ2 TRP B1393 -113.161 -17.934 136.472 1.00 96.48 A C -ATOM 7984 CZ3 TRP B1393 -114.947 -16.449 137.134 1.00 98.40 A C -ATOM 7985 CH2 TRP B1393 -114.072 -17.510 137.400 1.00102.67 A C -ATOM 7986 N TYR B1394 -114.662 -12.491 130.262 1.00111.41 A N -ATOM 7987 CA TYR B1394 -115.577 -11.877 129.306 1.00115.82 A C -ATOM 7988 C TYR B1394 -115.430 -12.509 127.928 1.00119.36 A C -ATOM 7989 O TYR B1394 -116.427 -12.790 127.253 1.00119.76 A O -ATOM 7990 CB TYR B1394 -115.329 -10.369 129.237 1.00116.73 A C -ATOM 7991 CG TYR B1394 -116.444 -9.578 128.586 1.00121.62 A C -ATOM 7992 CD1 TYR B1394 -116.591 -9.551 127.204 1.00124.26 A C -ATOM 7993 CD2 TYR B1394 -117.344 -8.851 129.354 1.00123.25 A C -ATOM 7994 CE1 TYR B1394 -117.607 -8.829 126.607 1.00126.88 A C -ATOM 7995 CE2 TYR B1394 -118.363 -8.124 128.765 1.00129.16 A C -ATOM 7996 CZ TYR B1394 -118.489 -8.117 127.391 1.00127.59 A C -ATOM 7997 OH TYR B1394 -119.501 -7.397 126.799 1.00121.72 A O -ATOM 7998 N GLU B1395 -114.189 -12.744 127.496 1.00119.17 A N -ATOM 7999 CA GLU B1395 -113.959 -13.353 126.191 1.00115.98 A C -ATOM 8000 C GLU B1395 -114.376 -14.818 126.180 1.00116.18 A C -ATOM 8001 O GLU B1395 -114.979 -15.291 125.209 1.00129.44 A O -ATOM 8002 CB GLU B1395 -112.487 -13.212 125.803 1.00113.31 A C -ATOM 8003 CG GLU B1395 -112.071 -14.057 124.610 1.00128.57 A C -ATOM 8004 CD GLU B1395 -110.621 -13.846 124.224 1.00132.55 A C -ATOM 8005 OE1 GLU B1395 -110.013 -12.865 124.701 1.00126.18 A O -ATOM 8006 OE2 GLU B1395 -110.088 -14.663 123.443 1.00132.80 A O -ATOM 8007 N LYS B1396 -114.074 -15.549 127.251 1.00102.73 A N -ATOM 8008 CA LYS B1396 -114.309 -16.986 127.299 1.00104.66 A C -ATOM 8009 C LYS B1396 -115.744 -17.355 127.651 1.00112.12 A C -ATOM 8010 O LYS B1396 -116.048 -18.548 127.752 1.00113.75 A O -ATOM 8011 CB LYS B1396 -113.352 -17.634 128.304 1.00100.19 A C -ATOM 8012 CG LYS B1396 -111.890 -17.288 128.068 1.00109.36 A C -ATOM 8013 CD LYS B1396 -111.002 -17.836 129.172 1.00106.86 A C -ATOM 8014 CE LYS B1396 -111.024 -19.355 129.200 1.00108.38 A C -ATOM 8015 NZ LYS B1396 -110.095 -19.901 130.227 1.00108.96 A N -ATOM 8016 N PHE B1397 -116.632 -16.377 127.837 1.00113.87 A N -ATOM 8017 CA PHE B1397 -118.021 -16.678 128.174 1.00117.39 A C -ATOM 8018 C PHE B1397 -119.044 -15.770 127.502 1.00119.26 A C -ATOM 8019 O PHE B1397 -120.151 -16.238 127.220 1.00119.60 A O -ATOM 8020 CB PHE B1397 -118.229 -16.617 129.693 1.00114.31 A C -ATOM 8021 CG PHE B1397 -117.512 -17.701 130.446 1.00108.12 A C -ATOM 8022 CD1 PHE B1397 -117.901 -19.024 130.320 1.00110.64 A C -ATOM 8023 CD2 PHE B1397 -116.451 -17.396 131.282 1.00102.73 A C -ATOM 8024 CE1 PHE B1397 -117.243 -20.023 131.010 1.00106.01 A C -ATOM 8025 CE2 PHE B1397 -115.789 -18.391 131.976 1.00103.34 A C -ATOM 8026 CZ PHE B1397 -116.186 -19.706 131.840 1.00 97.29 A C -ATOM 8027 N GLN B1398 -118.734 -14.503 127.239 1.00120.60 A N -ATOM 8028 CA GLN B1398 -119.666 -13.611 126.561 1.00121.37 A C -ATOM 8029 C GLN B1398 -119.307 -13.368 125.103 1.00124.61 A C -ATOM 8030 O GLN B1398 -120.206 -13.167 124.280 1.00125.03 A O -ATOM 8031 CB GLN B1398 -119.745 -12.267 127.295 1.00112.16 A C -ATOM 8032 CG GLN B1398 -120.832 -11.336 126.778 1.00118.59 A C -ATOM 8033 CD GLN B1398 -121.133 -10.202 127.737 1.00120.23 A C -ATOM 8034 NE2 GLN B1398 -121.900 -9.222 127.273 1.00120.83 A N -ATOM 8035 OE1 GLN B1398 -120.683 -10.207 128.882 1.00124.39 A O -ATOM 8036 N ASP B1399 -118.018 -13.390 124.762 1.00122.64 A N -ATOM 8037 CA ASP B1399 -117.615 -13.196 123.375 1.00122.95 A C -ATOM 8038 C ASP B1399 -117.801 -14.470 122.559 1.00130.25 A C -ATOM 8039 O ASP B1399 -118.430 -14.447 121.495 1.00141.21 A O -ATOM 8040 CB ASP B1399 -116.161 -12.726 123.310 1.00122.57 A C -ATOM 8041 CG ASP B1399 -116.021 -11.233 123.534 1.00125.86 A C -ATOM 8042 OD1 ASP B1399 -117.059 -10.547 123.641 1.00120.61 A O -ATOM 8043 OD2 ASP B1399 -114.872 -10.746 123.603 1.00122.33 A O -ATOM 8044 N ARG B1400 -117.267 -15.592 123.043 1.00115.00 A N -ATOM 8045 CA ARG B1400 -117.321 -16.839 122.293 1.00128.72 A C -ATOM 8046 C ARG B1400 -118.444 -17.768 122.732 1.00127.88 A C -ATOM 8047 O ARG B1400 -118.865 -18.617 121.939 1.00133.43 A O -ATOM 8048 CB ARG B1400 -115.983 -17.582 122.395 1.00129.88 A C -ATOM 8049 CG ARG B1400 -115.595 -18.342 121.130 1.00137.08 A C -ATOM 8050 CD ARG B1400 -115.585 -17.429 119.906 1.00135.79 A C -ATOM 8051 NE ARG B1400 -116.879 -17.390 119.228 1.00143.60 A N -ATOM 8052 CZ ARG B1400 -117.313 -16.364 118.503 1.00138.50 A C -ATOM 8053 NH1 ARG B1400 -118.505 -16.416 117.923 1.00132.09 A N -ATOM 8054 NH2 ARG B1400 -116.559 -15.282 118.362 1.00138.52 A N -ATOM 8055 N LEU B1401 -118.936 -17.634 123.963 1.00120.95 A N -ATOM 8056 CA LEU B1401 -120.056 -18.434 124.437 1.00123.96 A C -ATOM 8057 C LEU B1401 -121.360 -17.655 124.517 1.00130.28 A C -ATOM 8058 O LEU B1401 -122.409 -18.263 124.762 1.00126.62 A O -ATOM 8059 CB LEU B1401 -119.736 -19.041 125.812 1.00110.78 A C -ATOM 8060 CG LEU B1401 -119.149 -20.455 125.844 1.00115.53 A C -ATOM 8061 CD1 LEU B1401 -118.125 -20.666 124.739 1.00115.76 A C -ATOM 8062 CD2 LEU B1401 -118.528 -20.730 127.204 1.00116.67 A C -ATOM 8063 N ASN B1402 -121.321 -16.335 124.320 1.00132.36 A N -ATOM 8064 CA ASN B1402 -122.519 -15.492 124.277 1.00127.99 A C -ATOM 8065 C ASN B1402 -123.343 -15.615 125.557 1.00129.06 A C -ATOM 8066 O ASN B1402 -124.572 -15.697 125.523 1.00130.82 A O -ATOM 8067 CB ASN B1402 -123.369 -15.806 123.044 1.00125.88 A C -ATOM 8068 CG ASN B1402 -122.760 -15.262 121.766 1.00131.88 A C -ATOM 8069 ND2 ASN B1402 -123.364 -14.210 121.223 1.00137.58 A N -ATOM 8070 OD1 ASN B1402 -121.757 -15.778 121.274 1.00127.44 A O -ATOM 8071 N LYS B1403 -122.656 -15.629 126.697 1.00125.86 A N -ATOM 8072 CA LYS B1403 -123.289 -15.624 128.010 1.00125.07 A C -ATOM 8073 C LYS B1403 -122.786 -14.404 128.765 1.00119.86 A C -ATOM 8074 O LYS B1403 -121.587 -14.298 129.044 1.00121.85 A O -ATOM 8075 CB LYS B1403 -122.981 -16.912 128.777 1.00125.81 A C -ATOM 8076 CG LYS B1403 -124.178 -17.506 129.501 1.00129.49 A C -ATOM 8077 CD LYS B1403 -125.255 -17.942 128.519 1.00139.72 A C -ATOM 8078 CE LYS B1403 -124.763 -19.061 127.614 1.00134.17 A C -ATOM 8079 NZ LYS B1403 -124.446 -20.299 128.376 1.00129.93 A N -ATOM 8080 N LYS B1404 -123.699 -13.491 129.093 1.00119.08 A N -ATOM 8081 CA LYS B1404 -123.313 -12.194 129.636 1.00119.85 A C -ATOM 8082 C LYS B1404 -122.520 -12.342 130.929 1.00126.76 A C -ATOM 8083 O LYS B1404 -122.943 -13.035 131.860 1.00126.89 A O -ATOM 8084 CB LYS B1404 -124.553 -11.333 129.875 1.00117.90 A C -ATOM 8085 CG LYS B1404 -125.172 -10.773 128.605 1.00126.74 A C -ATOM 8086 CD LYS B1404 -126.149 -9.651 128.915 1.00120.92 A C -ATOM 8087 CE LYS B1404 -126.610 -8.953 127.646 1.00118.72 A C -ATOM 8088 NZ LYS B1404 -127.458 -7.765 127.943 1.00113.79 A N -ATOM 8089 N VAL B1405 -121.363 -11.686 130.977 1.00129.48 A N -ATOM 8090 CA VAL B1405 -120.497 -11.659 132.150 1.00119.36 A C -ATOM 8091 C VAL B1405 -120.357 -10.207 132.582 1.00118.30 A C -ATOM 8092 O VAL B1405 -119.935 -9.356 131.788 1.00110.70 A O -ATOM 8093 CB VAL B1405 -119.122 -12.280 131.861 1.00111.48 A C -ATOM 8094 CG1 VAL B1405 -118.185 -12.072 133.041 1.00118.02 A C -ATOM 8095 CG2 VAL B1405 -119.269 -13.756 131.545 1.00109.80 A C -ATOM 8096 N VAL B1406 -120.708 -9.923 133.834 1.00120.89 A N -ATOM 8097 CA VAL B1406 -120.746 -8.561 134.344 1.00124.41 A C -ATOM 8098 C VAL B1406 -119.713 -8.407 135.456 1.00123.82 A C -ATOM 8099 O VAL B1406 -119.090 -9.371 135.903 1.00116.27 A O -ATOM 8100 CB VAL B1406 -122.147 -8.166 134.849 1.00124.11 A C -ATOM 8101 CG1 VAL B1406 -123.177 -8.328 133.742 1.00127.56 A C -ATOM 8102 CG2 VAL B1406 -122.523 -8.994 136.069 1.00115.02 A C -ATOM 8103 N LEU B1407 -119.542 -7.162 135.894 1.00124.61 A N -ATOM 8104 CA LEU B1407 -118.669 -6.815 137.007 1.00118.58 A C -ATOM 8105 C LEU B1407 -119.387 -5.790 137.869 1.00117.03 A C -ATOM 8106 O LEU B1407 -119.915 -4.804 137.348 1.00118.85 A O -ATOM 8107 CB LEU B1407 -117.329 -6.256 136.512 1.00116.94 A C -ATOM 8108 CG LEU B1407 -116.405 -5.637 137.564 1.00116.27 A C -ATOM 8109 CD1 LEU B1407 -115.878 -6.694 138.520 1.00115.04 A C -ATOM 8110 CD2 LEU B1407 -115.258 -4.892 136.897 1.00111.64 A C -ATOM 8111 N LEU B1408 -119.410 -6.025 139.179 1.00112.98 A N -ATOM 8112 CA LEU B1408 -120.121 -5.132 140.079 1.00112.35 A C -ATOM 8113 C LEU B1408 -119.460 -3.753 140.104 1.00113.07 A C -ATOM 8114 O LEU B1408 -118.340 -3.555 139.624 1.00111.56 A O -ATOM 8115 CB LEU B1408 -120.185 -5.723 141.487 1.00114.36 A C -ATOM 8116 CG LEU B1408 -121.125 -6.916 141.681 1.00108.11 A C -ATOM 8117 CD1 LEU B1408 -121.555 -7.023 143.136 1.00111.22 A C -ATOM 8118 CD2 LEU B1408 -122.338 -6.816 140.768 1.00104.80 A C -ATOM 8119 N THR B1409 -120.175 -2.791 140.676 1.00114.89 A N -ATOM 8120 CA THR B1409 -119.739 -1.400 140.680 1.00122.01 A C -ATOM 8121 C THR B1409 -119.888 -0.828 142.088 1.00128.16 A C -ATOM 8122 O THR B1409 -119.953 -1.551 143.090 1.00125.95 A O -ATOM 8123 CB THR B1409 -120.526 -0.595 139.640 1.00129.04 A C -ATOM 8124 CG2 THR B1409 -122.008 -0.930 139.713 1.00126.97 A C -ATOM 8125 OG1 THR B1409 -120.343 0.803 139.882 1.00136.99 A O -ATOM 8126 N GLY B1410 -119.941 0.500 142.177 1.00134.26 A N -ATOM 8127 CA GLY B1410 -120.051 1.174 143.455 1.00133.64 A C -ATOM 8128 C GLY B1410 -121.479 1.457 143.871 1.00135.99 A C -ATOM 8129 O GLY B1410 -121.873 1.150 145.000 1.00136.99 A O -ATOM 8130 N GLU B1411 -122.263 2.046 142.971 1.00141.11 A N -ATOM 8131 CA GLU B1411 -123.658 2.340 143.273 1.00141.75 A C -ATOM 8132 C GLU B1411 -124.468 1.051 143.328 1.00136.43 A C -ATOM 8133 O GLU B1411 -124.387 0.214 142.423 1.00126.18 A O -ATOM 8134 CB GLU B1411 -124.242 3.290 142.228 1.00135.34 A C -ATOM 8135 CG GLU B1411 -123.693 4.706 142.297 1.00145.55 A C -ATOM 8136 CD GLU B1411 -124.405 5.653 141.350 1.00157.63 A C -ATOM 8137 OE1 GLU B1411 -125.308 5.197 140.617 1.00161.81 A O -ATOM 8138 OE2 GLU B1411 -124.064 6.855 141.341 1.00154.27 A O -ATOM 8139 N THR B1412 -125.253 0.894 144.395 1.00135.95 A N -ATOM 8140 CA THR B1412 -126.037 -0.320 144.584 1.00132.99 A C -ATOM 8141 C THR B1412 -127.256 -0.386 143.674 1.00128.02 A C -ATOM 8142 O THR B1412 -127.811 -1.475 143.486 1.00120.96 A O -ATOM 8143 CB THR B1412 -126.481 -0.440 146.043 1.00126.82 A C -ATOM 8144 CG2 THR B1412 -125.278 -0.673 146.943 1.00121.23 A C -ATOM 8145 OG1 THR B1412 -127.144 0.765 146.444 1.00129.35 A O -ATOM 8146 N SER B1413 -127.688 0.744 143.111 1.00127.58 A N -ATOM 8147 CA SER B1413 -128.826 0.731 142.197 1.00130.45 A C -ATOM 8148 C SER B1413 -128.479 -0.010 140.911 1.00131.78 A C -ATOM 8149 O SER B1413 -129.160 -0.969 140.527 1.00127.09 A O -ATOM 8150 CB SER B1413 -129.274 2.162 141.896 1.00133.77 A C -ATOM 8151 OG SER B1413 -128.273 2.873 141.189 1.00136.46 A O -ATOM 8152 N THR B1414 -127.416 0.424 140.230 1.00136.27 A N -ATOM 8153 CA THR B1414 -126.959 -0.278 139.037 1.00125.49 A C -ATOM 8154 C THR B1414 -126.354 -1.636 139.367 1.00123.43 A C -ATOM 8155 O THR B1414 -126.328 -2.515 138.500 1.00117.03 A O -ATOM 8156 CB THR B1414 -125.941 0.575 138.278 1.00123.60 A C -ATOM 8157 CG2 THR B1414 -126.520 1.948 137.972 1.00125.39 A C -ATOM 8158 OG1 THR B1414 -124.756 0.727 139.069 1.00128.24 A O -ATOM 8159 N ASP B1415 -125.866 -1.824 140.595 1.00128.77 A N -ATOM 8160 CA ASP B1415 -125.366 -3.133 141.000 1.00125.25 A C -ATOM 8161 C ASP B1415 -126.478 -4.172 140.991 1.00126.32 A C -ATOM 8162 O ASP B1415 -126.254 -5.332 140.624 1.00123.45 A O -ATOM 8163 CB ASP B1415 -124.732 -3.047 142.388 1.00129.14 A C -ATOM 8164 CG ASP B1415 -123.228 -2.885 142.334 1.00125.17 A C -ATOM 8165 OD1 ASP B1415 -122.586 -3.571 141.512 1.00111.30 A O -ATOM 8166 OD2 ASP B1415 -122.690 -2.073 143.114 1.00133.87 A O -ATOM 8167 N LEU B1416 -127.687 -3.773 141.392 1.00124.71 A N -ATOM 8168 CA LEU B1416 -128.803 -4.712 141.427 1.00122.64 A C -ATOM 8169 C LEU B1416 -129.215 -5.136 140.023 1.00126.34 A C -ATOM 8170 O LEU B1416 -129.563 -6.302 139.799 1.00126.17 A O -ATOM 8171 CB LEU B1416 -129.984 -4.092 142.172 1.00124.18 A C -ATOM 8172 CG LEU B1416 -129.868 -4.089 143.697 1.00119.34 A C -ATOM 8173 CD1 LEU B1416 -130.952 -3.226 144.324 1.00125.84 A C -ATOM 8174 CD2 LEU B1416 -129.931 -5.510 144.230 1.00115.46 A C -ATOM 8175 N LYS B1417 -129.181 -4.209 139.063 1.00127.66 A N -ATOM 8176 CA LYS B1417 -129.546 -4.562 137.697 1.00127.72 A C -ATOM 8177 C LYS B1417 -128.428 -5.319 136.989 1.00122.63 A C -ATOM 8178 O LYS B1417 -128.707 -6.148 136.116 1.00120.57 A O -ATOM 8179 CB LYS B1417 -129.935 -3.307 136.909 1.00126.79 A C -ATOM 8180 CG LYS B1417 -128.772 -2.442 136.452 1.00134.02 A C -ATOM 8181 CD LYS B1417 -129.267 -1.154 135.814 1.00135.46 A C -ATOM 8182 CE LYS B1417 -128.301 -0.655 134.750 1.00147.41 A C -ATOM 8183 NZ LYS B1417 -126.910 -0.532 135.267 1.00136.49 A N -ATOM 8184 N LEU B1418 -127.168 -5.060 137.351 1.00123.06 A N -ATOM 8185 CA LEU B1418 -126.076 -5.874 136.828 1.00126.40 A C -ATOM 8186 C LEU B1418 -126.118 -7.284 137.402 1.00127.38 A C -ATOM 8187 O LEU B1418 -125.700 -8.237 136.735 1.00124.30 A O -ATOM 8188 CB LEU B1418 -124.729 -5.215 137.129 1.00127.46 A C -ATOM 8189 CG LEU B1418 -124.401 -3.935 136.358 1.00124.92 A C -ATOM 8190 CD1 LEU B1418 -123.032 -3.404 136.756 1.00123.44 A C -ATOM 8191 CD2 LEU B1418 -124.471 -4.177 134.858 1.00121.14 A C -ATOM 8192 N LEU B1419 -126.615 -7.431 138.633 1.00126.52 A N -ATOM 8193 CA LEU B1419 -126.834 -8.757 139.197 1.00121.73 A C -ATOM 8194 C LEU B1419 -127.882 -9.530 138.408 1.00125.65 A C -ATOM 8195 O LEU B1419 -127.808 -10.761 138.314 1.00125.64 A O -ATOM 8196 CB LEU B1419 -127.247 -8.629 140.666 1.00121.19 A C -ATOM 8197 CG LEU B1419 -127.915 -9.813 141.371 1.00120.38 A C -ATOM 8198 CD1 LEU B1419 -126.957 -10.982 141.516 1.00108.33 A C -ATOM 8199 CD2 LEU B1419 -128.453 -9.388 142.729 1.00123.34 A C -ATOM 8200 N GLY B1420 -128.854 -8.827 137.823 1.00126.36 A N -ATOM 8201 CA GLY B1420 -129.888 -9.508 137.059 1.00122.54 A C -ATOM 8202 C GLY B1420 -129.380 -10.042 135.733 1.00123.58 A C -ATOM 8203 O GLY B1420 -129.546 -11.224 135.421 1.00121.20 A O -ATOM 8204 N LYS B1421 -128.754 -9.176 134.932 1.00127.54 A N -ATOM 8205 CA LYS B1421 -128.233 -9.595 133.635 1.00128.05 A C -ATOM 8206 C LYS B1421 -127.078 -10.579 133.756 1.00123.25 A C -ATOM 8207 O LYS B1421 -126.832 -11.344 132.817 1.00125.68 A O -ATOM 8208 CB LYS B1421 -127.766 -8.382 132.829 1.00119.01 A C -ATOM 8209 CG LYS B1421 -128.874 -7.509 132.269 1.00119.47 A C -ATOM 8210 CD LYS B1421 -128.352 -6.685 131.102 1.00123.83 A C -ATOM 8211 CE LYS B1421 -129.406 -5.735 130.562 1.00118.59 A C -ATOM 8212 NZ LYS B1421 -128.945 -5.059 129.317 1.00102.47 A N -ATOM 8213 N GLY B1422 -126.373 -10.580 134.883 1.00117.71 A N -ATOM 8214 CA GLY B1422 -125.124 -11.319 134.970 1.00125.51 A C -ATOM 8215 C GLY B1422 -125.352 -12.817 135.064 1.00125.49 A C -ATOM 8216 O GLY B1422 -126.191 -13.288 135.842 1.00130.34 A O -ATOM 8217 N ASN B1423 -124.607 -13.572 134.259 1.00125.24 A N -ATOM 8218 CA ASN B1423 -124.486 -15.016 134.409 1.00122.09 A C -ATOM 8219 C ASN B1423 -123.223 -15.407 135.161 1.00126.25 A C -ATOM 8220 O ASN B1423 -123.249 -16.338 135.971 1.00126.87 A O -ATOM 8221 CB ASN B1423 -124.500 -15.698 133.038 1.00123.86 A C -ATOM 8222 CG ASN B1423 -125.646 -15.228 132.166 1.00136.19 A C -ATOM 8223 ND2 ASN B1423 -126.848 -15.200 132.732 1.00140.69 A N -ATOM 8224 OD1 ASN B1423 -125.456 -14.892 130.997 1.00135.92 A O -ATOM 8225 N ILE B1424 -122.119 -14.710 134.905 1.00123.82 A N -ATOM 8226 CA ILE B1424 -120.891 -14.824 135.683 1.00117.95 A C -ATOM 8227 C ILE B1424 -120.627 -13.448 136.276 1.00117.16 A C -ATOM 8228 O ILE B1424 -120.295 -12.504 135.547 1.00109.86 A O -ATOM 8229 CB ILE B1424 -119.704 -15.296 134.833 1.00113.81 A C -ATOM 8230 CG1 ILE B1424 -120.058 -16.579 134.081 1.00113.90 A C -ATOM 8231 CG2 ILE B1424 -118.478 -15.509 135.707 1.00108.98 A C -ATOM 8232 CD1 ILE B1424 -120.454 -17.722 134.981 1.00110.97 A C -ATOM 8233 N ILE B1425 -120.781 -13.326 137.592 1.00120.59 A N -ATOM 8234 CA ILE B1425 -120.701 -12.046 138.286 1.00117.15 A C -ATOM 8235 C ILE B1425 -119.387 -11.982 139.048 1.00117.21 A C -ATOM 8236 O ILE B1425 -119.084 -12.870 139.853 1.00115.12 A O -ATOM 8237 CB ILE B1425 -121.897 -11.848 139.231 1.00105.24 A C -ATOM 8238 CG1 ILE B1425 -123.205 -12.068 138.471 1.00117.57 A C -ATOM 8239 CG2 ILE B1425 -121.860 -10.463 139.856 1.00101.85 A C -ATOM 8240 CD1 ILE B1425 -124.401 -12.244 139.362 1.00120.35 A C -ATOM 8241 N ILE B1426 -118.612 -10.930 138.798 1.00115.34 A N -ATOM 8242 CA ILE B1426 -117.342 -10.692 139.473 1.00108.64 A C -ATOM 8243 C ILE B1426 -117.546 -9.578 140.489 1.00115.39 A C -ATOM 8244 O ILE B1426 -118.215 -8.579 140.199 1.00115.56 A O -ATOM 8245 CB ILE B1426 -116.229 -10.327 138.472 1.00109.26 A C -ATOM 8246 CG1 ILE B1426 -116.371 -11.141 137.183 1.00107.14 A C -ATOM 8247 CG2 ILE B1426 -114.859 -10.534 139.099 1.00114.51 A C -ATOM 8248 CD1 ILE B1426 -116.207 -12.634 137.367 1.00 97.75 A C -ATOM 8249 N SER B1427 -116.970 -9.746 141.677 1.00111.19 A N -ATOM 8250 CA SER B1427 -117.178 -8.769 142.737 1.00108.66 A C -ATOM 8251 C SER B1427 -116.091 -8.896 143.792 1.00107.31 A C -ATOM 8252 O SER B1427 -115.591 -9.990 144.064 1.00101.87 A O -ATOM 8253 CB SER B1427 -118.554 -8.939 143.389 1.00107.92 A C -ATOM 8254 OG SER B1427 -118.696 -8.078 144.505 1.00102.56 A O -ATOM 8255 N THR B1428 -115.739 -7.757 144.381 1.00106.85 A N -ATOM 8256 CA THR B1428 -114.916 -7.722 145.576 1.00104.64 A C -ATOM 8257 C THR B1428 -115.791 -7.973 146.802 1.00109.06 A C -ATOM 8258 O THR B1428 -117.018 -7.866 146.728 1.00110.48 A O -ATOM 8259 CB THR B1428 -114.206 -6.374 145.685 1.00 98.88 A C -ATOM 8260 CG2 THR B1428 -113.520 -6.027 144.374 1.00 97.88 A C -ATOM 8261 OG1 THR B1428 -115.156 -5.353 146.012 1.00103.03 A O -ATOM 8262 N PRO B1429 -115.189 -8.331 147.942 1.00106.49 A N -ATOM 8263 CA PRO B1429 -116.009 -8.609 149.134 1.00101.53 A C -ATOM 8264 C PRO B1429 -116.888 -7.448 149.562 1.00102.64 A C -ATOM 8265 O PRO B1429 -117.986 -7.679 150.083 1.00109.79 A O -ATOM 8266 CB PRO B1429 -114.962 -8.945 150.205 1.00108.73 A C -ATOM 8267 CG PRO B1429 -113.801 -9.458 149.438 1.00108.93 A C -ATOM 8268 CD PRO B1429 -113.771 -8.660 148.168 1.00106.16 A C -ATOM 8269 N GLU B1430 -116.450 -6.205 149.353 1.00102.62 A N -ATOM 8270 CA GLU B1430 -117.229 -5.063 149.818 1.00110.15 A C -ATOM 8271 C GLU B1430 -118.433 -4.795 148.920 1.00113.33 A C -ATOM 8272 O GLU B1430 -119.509 -4.440 149.413 1.00105.65 A O -ATOM 8273 CB GLU B1430 -116.339 -3.823 149.908 1.00111.60 A C -ATOM 8274 CG GLU B1430 -117.025 -2.611 150.520 1.00107.95 A C -ATOM 8275 CD GLU B1430 -116.040 -1.612 151.095 1.00112.53 A C -ATOM 8276 OE1 GLU B1430 -114.985 -2.043 151.606 1.00117.85 A O -ATOM 8277 OE2 GLU B1430 -116.322 -0.397 151.038 1.00110.55 A O -ATOM 8278 N LYS B1431 -118.274 -4.958 147.604 1.00115.82 A N -ATOM 8279 CA LYS B1431 -119.394 -4.723 146.697 1.00111.80 A C -ATOM 8280 C LYS B1431 -120.461 -5.801 146.830 1.00110.14 A C -ATOM 8281 O LYS B1431 -121.655 -5.510 146.690 1.00114.27 A O -ATOM 8282 CB LYS B1431 -118.900 -4.644 145.253 1.00 96.60 A C -ATOM 8283 CG LYS B1431 -117.976 -3.471 144.975 1.00105.53 A C -ATOM 8284 CD LYS B1431 -117.464 -3.498 143.543 1.00110.50 A C -ATOM 8285 CE LYS B1431 -116.759 -4.806 143.232 1.00112.74 A C -ATOM 8286 NZ LYS B1431 -116.144 -4.801 141.877 1.00116.09 A N -ATOM 8287 N TRP B1432 -120.058 -7.044 147.094 1.00105.40 A N -ATOM 8288 CA TRP B1432 -121.019 -8.124 147.270 1.00100.46 A C -ATOM 8289 C TRP B1432 -121.624 -8.144 148.667 1.00107.53 A C -ATOM 8290 O TRP B1432 -122.696 -8.729 148.855 1.00113.64 A O -ATOM 8291 CB TRP B1432 -120.354 -9.469 146.967 1.00100.74 A C -ATOM 8292 CG TRP B1432 -121.286 -10.643 147.028 1.00100.60 A C -ATOM 8293 CD1 TRP B1432 -121.179 -11.729 147.846 1.00 97.83 A C -ATOM 8294 CD2 TRP B1432 -122.468 -10.846 146.242 1.00112.03 A C -ATOM 8295 CE2 TRP B1432 -123.024 -12.079 146.637 1.00106.46 A C -ATOM 8296 CE3 TRP B1432 -123.109 -10.107 145.243 1.00114.42 A C -ATOM 8297 NE1 TRP B1432 -122.218 -12.598 147.616 1.00100.94 A N -ATOM 8298 CZ2 TRP B1432 -124.189 -12.589 146.069 1.00107.44 A C -ATOM 8299 CZ3 TRP B1432 -124.267 -10.614 144.680 1.00105.38 A C -ATOM 8300 CH2 TRP B1432 -124.794 -11.843 145.095 1.00103.02 A C -ATOM 8301 N ASP B1433 -120.969 -7.516 149.646 1.00108.53 A N -ATOM 8302 CA ASP B1433 -121.523 -7.475 150.994 1.00104.09 A C -ATOM 8303 C ASP B1433 -122.731 -6.550 151.066 1.00110.26 A C -ATOM 8304 O ASP B1433 -123.750 -6.897 151.674 1.00112.69 A O -ATOM 8305 CB ASP B1433 -120.453 -7.032 151.992 1.00100.58 A C -ATOM 8306 CG ASP B1433 -120.834 -7.332 153.428 1.00100.43 A C -ATOM 8307 OD1 ASP B1433 -121.788 -8.109 153.642 1.00104.79 A O -ATOM 8308 OD2 ASP B1433 -120.180 -6.790 154.343 1.00107.22 A O -ATOM 8309 N ILE B1434 -122.639 -5.371 150.446 1.00112.24 A N -ATOM 8310 CA ILE B1434 -123.736 -4.411 150.512 1.00116.09 A C -ATOM 8311 C ILE B1434 -124.959 -4.929 149.763 1.00117.95 A C -ATOM 8312 O ILE B1434 -126.094 -4.550 150.077 1.00119.11 A O -ATOM 8313 CB ILE B1434 -123.271 -3.041 149.979 1.00110.72 A C -ATOM 8314 CG1 ILE B1434 -124.326 -1.966 150.250 1.00114.80 A C -ATOM 8315 CG2 ILE B1434 -122.941 -3.120 148.495 1.00112.13 A C -ATOM 8316 CD1 ILE B1434 -124.634 -1.766 151.717 1.00116.00 A C -ATOM 8317 N LEU B1435 -124.761 -5.808 148.779 1.00114.01 A N -ATOM 8318 CA LEU B1435 -125.894 -6.372 148.052 1.00110.95 A C -ATOM 8319 C LEU B1435 -126.494 -7.560 148.795 1.00107.40 A C -ATOM 8320 O LEU B1435 -127.718 -7.664 148.928 1.00107.44 A O -ATOM 8321 CB LEU B1435 -125.466 -6.786 146.643 1.00106.40 A C -ATOM 8322 CG LEU B1435 -125.126 -5.661 145.665 1.00111.58 A C -ATOM 8323 CD1 LEU B1435 -124.947 -6.219 144.263 1.00118.87 A C -ATOM 8324 CD2 LEU B1435 -126.201 -4.585 145.684 1.00112.37 A C -ATOM 8325 N SER B1436 -125.646 -8.464 149.285 1.00103.71 A N -ATOM 8326 CA SER B1436 -126.121 -9.668 149.954 1.00102.82 A C -ATOM 8327 C SER B1436 -126.564 -9.424 151.391 1.00114.09 A C -ATOM 8328 O SER B1436 -127.077 -10.352 152.025 1.00115.86 A O -ATOM 8329 CB SER B1436 -125.034 -10.746 149.927 1.00 93.80 A C -ATOM 8330 OG SER B1436 -123.835 -10.276 150.516 1.00101.47 A O -ATOM 8331 N ARG B1437 -126.372 -8.215 151.925 1.00114.23 A N -ATOM 8332 CA ARG B1437 -126.869 -7.919 153.265 1.00112.27 A C -ATOM 8333 C ARG B1437 -128.391 -7.896 153.286 1.00112.55 A C -ATOM 8334 O ARG B1437 -129.021 -8.489 154.170 1.00114.94 A O -ATOM 8335 CB ARG B1437 -126.298 -6.590 153.761 1.00110.60 A C -ATOM 8336 CG ARG B1437 -125.021 -6.729 154.571 1.00109.30 A C -ATOM 8337 CD ARG B1437 -124.506 -5.375 155.025 1.00101.02 A C -ATOM 8338 NE ARG B1437 -123.289 -5.493 155.823 1.00 88.26 A N -ATOM 8339 CZ ARG B1437 -122.622 -4.459 156.322 1.00101.10 A C -ATOM 8340 NH1 ARG B1437 -123.054 -3.223 156.108 1.00 91.78 A N -ATOM 8341 NH2 ARG B1437 -121.523 -4.658 157.037 1.00107.93 A N -ATOM 8342 N ARG B1438 -128.999 -7.218 152.316 1.00111.95 A N -ATOM 8343 CA ARG B1438 -130.450 -7.222 152.148 1.00108.06 A C -ATOM 8344 C ARG B1438 -130.944 -8.451 151.395 1.00112.79 A C -ATOM 8345 O ARG B1438 -131.869 -8.358 150.584 1.00119.79 A O -ATOM 8346 CB ARG B1438 -130.878 -5.941 151.434 1.00105.67 A C -ATOM 8347 CG ARG B1438 -130.464 -4.661 152.140 1.00105.35 A C -ATOM 8348 CD ARG B1438 -131.424 -4.307 153.263 1.00125.39 A C -ATOM 8349 NE ARG B1438 -131.055 -3.055 153.918 1.00138.94 A N -ATOM 8350 CZ ARG B1438 -131.845 -2.384 154.749 1.00136.78 A C -ATOM 8351 NH1 ARG B1438 -133.057 -2.843 155.031 1.00130.81 A N -ATOM 8352 NH2 ARG B1438 -131.424 -1.253 155.298 1.00135.46 A N -ATOM 8353 N TRP B1439 -130.336 -9.614 151.647 1.00112.41 A N -ATOM 8354 CA TRP B1439 -130.695 -10.830 150.925 1.00117.81 A C -ATOM 8355 C TRP B1439 -132.137 -11.247 151.170 1.00126.45 A C -ATOM 8356 O TRP B1439 -132.711 -11.965 150.343 1.00132.86 A O -ATOM 8357 CB TRP B1439 -129.755 -11.970 151.318 1.00117.80 A C -ATOM 8358 CG TRP B1439 -129.895 -12.388 152.750 1.00127.18 A C -ATOM 8359 CD1 TRP B1439 -129.223 -11.877 153.823 1.00126.23 A C -ATOM 8360 CD2 TRP B1439 -130.767 -13.400 153.268 1.00126.75 A C -ATOM 8361 CE2 TRP B1439 -130.568 -13.449 154.662 1.00126.94 A C -ATOM 8362 CE3 TRP B1439 -131.696 -14.269 152.688 1.00122.66 A C -ATOM 8363 NE1 TRP B1439 -129.620 -12.511 154.976 1.00124.53 A N -ATOM 8364 CZ2 TRP B1439 -131.263 -14.334 155.484 1.00127.09 A C -ATOM 8365 CZ3 TRP B1439 -132.384 -15.146 153.506 1.00120.48 A C -ATOM 8366 CH2 TRP B1439 -132.164 -15.172 154.888 1.00121.30 A C -ATOM 8367 N LYS B1440 -132.734 -10.822 152.285 1.00128.06 A N -ATOM 8368 CA LYS B1440 -134.121 -11.182 152.559 1.00131.86 A C -ATOM 8369 C LYS B1440 -135.063 -10.560 151.535 1.00127.40 A C -ATOM 8370 O LYS B1440 -136.034 -11.197 151.109 1.00118.89 A O -ATOM 8371 CB LYS B1440 -134.503 -10.755 153.975 1.00125.83 A C -ATOM 8372 CG LYS B1440 -135.667 -11.535 154.559 1.00138.01 A C -ATOM 8373 CD LYS B1440 -135.347 -13.020 154.626 1.00132.31 A C -ATOM 8374 CE LYS B1440 -136.530 -13.819 155.146 1.00128.75 A C -ATOM 8375 NZ LYS B1440 -137.729 -13.654 154.280 1.00111.34 A N -ATOM 8376 N GLN B1441 -134.790 -9.323 151.124 1.00124.36 A N -ATOM 8377 CA GLN B1441 -135.601 -8.643 150.121 1.00118.76 A C -ATOM 8378 C GLN B1441 -135.068 -8.875 148.711 1.00125.04 A C -ATOM 8379 O GLN B1441 -135.830 -9.226 147.805 1.00135.90 A O -ATOM 8380 CB GLN B1441 -135.660 -7.143 150.423 1.00117.34 A C -ATOM 8381 CG GLN B1441 -136.213 -6.809 151.797 1.00113.72 A C -ATOM 8382 CD GLN B1441 -136.086 -5.336 152.131 1.00115.99 A C -ATOM 8383 NE2 GLN B1441 -136.641 -4.937 153.269 1.00118.61 A N -ATOM 8384 OE1 GLN B1441 -135.494 -4.565 151.375 1.00124.81 A O -ATOM 8385 N ARG B1442 -133.764 -8.680 148.511 1.00125.31 A N -ATOM 8386 CA ARG B1442 -133.125 -8.909 147.215 1.00127.28 A C -ATOM 8387 C ARG B1442 -132.986 -10.416 147.014 1.00127.67 A C -ATOM 8388 O ARG B1442 -131.932 -11.018 147.237 1.00125.45 A O -ATOM 8389 CB ARG B1442 -131.780 -8.197 147.151 1.00114.31 A C -ATOM 8390 CG ARG B1442 -131.879 -6.689 147.321 1.00115.33 A C -ATOM 8391 CD ARG B1442 -130.550 -6.081 147.742 1.00109.76 A C -ATOM 8392 NE ARG B1442 -130.610 -4.622 147.776 1.00113.21 A N -ATOM 8393 CZ ARG B1442 -129.629 -3.843 148.220 1.00118.06 A C -ATOM 8394 NH1 ARG B1442 -129.772 -2.525 148.213 1.00125.66 A N -ATOM 8395 NH2 ARG B1442 -128.505 -4.380 148.673 1.00111.40 A N -ATOM 8396 N LYS B1443 -134.086 -11.034 146.578 1.00131.05 A N -ATOM 8397 CA LYS B1443 -134.143 -12.487 146.471 1.00137.39 A C -ATOM 8398 C LYS B1443 -133.328 -13.036 145.307 1.00134.45 A C -ATOM 8399 O LYS B1443 -133.126 -14.253 145.241 1.00132.11 A O -ATOM 8400 CB LYS B1443 -135.597 -12.947 146.351 1.00144.41 A C -ATOM 8401 CG LYS B1443 -136.504 -12.396 147.439 1.00149.35 A C -ATOM 8402 CD LYS B1443 -137.584 -13.394 147.824 1.00149.18 A C -ATOM 8403 CE LYS B1443 -137.033 -14.466 148.750 1.00153.93 A C -ATOM 8404 NZ LYS B1443 -136.558 -13.896 150.042 1.00139.35 A N -ATOM 8405 N ASN B1444 -132.854 -12.186 144.397 1.00134.66 A N -ATOM 8406 CA ASN B1444 -131.950 -12.634 143.346 1.00137.06 A C -ATOM 8407 C ASN B1444 -130.528 -12.856 143.853 1.00136.03 A C -ATOM 8408 O ASN B1444 -129.619 -13.068 143.044 1.00127.41 A O -ATOM 8409 CB ASN B1444 -131.947 -11.639 142.181 1.00136.08 A C -ATOM 8410 CG ASN B1444 -131.956 -10.197 142.643 1.00139.57 A C -ATOM 8411 ND2 ASN B1444 -132.247 -9.285 141.723 1.00130.42 A N -ATOM 8412 OD1 ASN B1444 -131.706 -9.904 143.812 1.00140.80 A O -ATOM 8413 N VAL B1445 -130.324 -12.802 145.167 1.00138.24 A N -ATOM 8414 CA VAL B1445 -129.045 -13.174 145.757 1.00126.15 A C -ATOM 8415 C VAL B1445 -129.039 -14.643 146.177 1.00127.88 A C -ATOM 8416 O VAL B1445 -127.990 -15.296 146.134 1.00121.49 A O -ATOM 8417 CB VAL B1445 -128.726 -12.250 146.946 1.00111.16 A C -ATOM 8418 CG1 VAL B1445 -127.391 -12.615 147.579 1.00116.73 A C -ATOM 8419 CG2 VAL B1445 -128.727 -10.795 146.500 1.00114.72 A C -ATOM 8420 N GLN B1446 -130.196 -15.184 146.566 1.00130.59 A N -ATOM 8421 CA GLN B1446 -130.278 -16.584 146.963 1.00130.28 A C -ATOM 8422 C GLN B1446 -130.360 -17.518 145.763 1.00131.72 A C -ATOM 8423 O GLN B1446 -129.828 -18.633 145.815 1.00130.37 A O -ATOM 8424 CB GLN B1446 -131.490 -16.814 147.869 1.00136.73 A C -ATOM 8425 CG GLN B1446 -131.528 -15.953 149.120 1.00142.92 A C -ATOM 8426 CD GLN B1446 -132.132 -14.585 148.870 1.00141.83 A C -ATOM 8427 NE2 GLN B1446 -133.249 -14.300 149.532 1.00137.05 A N -ATOM 8428 OE1 GLN B1446 -131.605 -13.795 148.088 1.00141.66 A O -ATOM 8429 N ASN B1447 -131.012 -17.089 144.681 1.00132.74 A N -ATOM 8430 CA ASN B1447 -131.215 -17.948 143.514 1.00137.24 A C -ATOM 8431 C ASN B1447 -129.935 -18.209 142.728 1.00137.64 A C -ATOM 8432 O ASN B1447 -130.030 -18.774 141.630 1.00140.55 A O -ATOM 8433 CB ASN B1447 -132.276 -17.342 142.592 1.00134.94 A C -ATOM 8434 CG ASN B1447 -131.759 -16.155 141.800 1.00137.15 A C -ATOM 8435 ND2 ASN B1447 -132.348 -15.922 140.632 1.00134.50 A N -ATOM 8436 OD1 ASN B1447 -130.841 -15.456 142.229 1.00133.91 A O -ATOM 8437 N ILE B1448 -128.759 -17.824 143.226 1.00128.74 A N -ATOM 8438 CA ILE B1448 -127.522 -18.114 142.516 1.00125.70 A C -ATOM 8439 C ILE B1448 -127.261 -19.613 142.542 1.00125.25 A C -ATOM 8440 O ILE B1448 -127.571 -20.304 143.522 1.00125.09 A O -ATOM 8441 CB ILE B1448 -126.348 -17.324 143.121 1.00122.88 A C -ATOM 8442 CG1 ILE B1448 -126.021 -17.820 144.531 1.00126.27 A C -ATOM 8443 CG2 ILE B1448 -126.661 -15.835 143.137 1.00122.52 A C -ATOM 8444 CD1 ILE B1448 -124.755 -17.223 145.109 1.00118.81 A C -ATOM 8445 N ASN B1449 -126.712 -20.131 141.445 1.00126.80 A N -ATOM 8446 CA ASN B1449 -126.380 -21.545 141.350 1.00126.58 A C -ATOM 8447 C ASN B1449 -124.931 -21.837 141.701 1.00124.99 A C -ATOM 8448 O ASN B1449 -124.613 -22.976 142.062 1.00117.61 A O -ATOM 8449 CB ASN B1449 -126.659 -22.062 139.933 1.00128.70 A C -ATOM 8450 CG ASN B1449 -127.865 -21.403 139.297 1.00124.48 A C -ATOM 8451 ND2 ASN B1449 -129.013 -21.506 139.956 1.00129.19 A N -ATOM 8452 OD1 ASN B1449 -127.767 -20.807 138.224 1.00120.87 A O -ATOM 8453 N LEU B1450 -124.057 -20.838 141.614 1.00127.99 A N -ATOM 8454 CA LEU B1450 -122.627 -21.040 141.773 1.00119.96 A C -ATOM 8455 C LEU B1450 -122.045 -19.799 142.434 1.00120.84 A C -ATOM 8456 O LEU B1450 -122.412 -18.675 142.084 1.00117.39 A O -ATOM 8457 CB LEU B1450 -121.970 -21.304 140.414 1.00116.74 A C -ATOM 8458 CG LEU B1450 -120.450 -21.308 140.309 1.00114.98 A C -ATOM 8459 CD1 LEU B1450 -119.877 -22.313 141.278 1.00112.86 A C -ATOM 8460 CD2 LEU B1450 -120.033 -21.635 138.888 1.00113.54 A C -ATOM 8461 N PHE B1451 -121.146 -20.007 143.398 1.00123.52 A N -ATOM 8462 CA PHE B1451 -120.592 -18.908 144.195 1.00118.34 A C -ATOM 8463 C PHE B1451 -119.096 -19.167 144.368 1.00115.65 A C -ATOM 8464 O PHE B1451 -118.679 -19.889 145.278 1.00108.72 A O -ATOM 8465 CB PHE B1451 -121.313 -18.792 145.532 1.00116.69 A C -ATOM 8466 CG PHE B1451 -120.788 -17.700 146.419 1.00111.40 A C -ATOM 8467 CD1 PHE B1451 -121.051 -16.370 146.131 1.00113.17 A C -ATOM 8468 CD2 PHE B1451 -120.049 -18.001 147.550 1.00100.72 A C -ATOM 8469 CE1 PHE B1451 -120.576 -15.362 146.948 1.00104.59 A C -ATOM 8470 CE2 PHE B1451 -119.574 -16.997 148.372 1.00 93.33 A C -ATOM 8471 CZ PHE B1451 -119.836 -15.676 148.069 1.00 95.51 A C -ATOM 8472 N VAL B1452 -118.295 -18.569 143.489 1.00114.13 A N -ATOM 8473 CA VAL B1452 -116.852 -18.776 143.473 1.00110.58 A C -ATOM 8474 C VAL B1452 -116.176 -17.688 144.294 1.00101.63 A C -ATOM 8475 O VAL B1452 -116.553 -16.512 144.229 1.00 99.27 A O -ATOM 8476 CB VAL B1452 -116.318 -18.791 142.029 1.00109.51 A C -ATOM 8477 CG1 VAL B1452 -114.951 -19.453 141.979 1.00102.54 A C -ATOM 8478 CG2 VAL B1452 -117.299 -19.494 141.104 1.00112.19 A C -ATOM 8479 N VAL B1453 -115.173 -18.082 145.076 1.00 97.20 A N -ATOM 8480 CA VAL B1453 -114.376 -17.158 145.877 1.00100.36 A C -ATOM 8481 C VAL B1453 -112.913 -17.519 145.660 1.00 97.95 A C -ATOM 8482 O VAL B1453 -112.449 -18.560 146.140 1.00 86.23 A O -ATOM 8483 CB VAL B1453 -114.731 -17.210 147.370 1.00 91.03 A C -ATOM 8484 CG1 VAL B1453 -113.995 -16.115 148.125 1.00 90.89 A C -ATOM 8485 CG2 VAL B1453 -116.228 -17.079 147.573 1.00109.94 A C -ATOM 8486 N ASP B1454 -112.188 -16.669 144.940 1.00 99.59 A N -ATOM 8487 CA ASP B1454 -110.775 -16.894 144.683 1.00100.40 A C -ATOM 8488 C ASP B1454 -109.936 -16.331 145.822 1.00 98.25 A C -ATOM 8489 O ASP B1454 -110.295 -15.327 146.442 1.00 94.49 A O -ATOM 8490 CB ASP B1454 -110.355 -16.252 143.360 1.00 99.22 A C -ATOM 8491 CG ASP B1454 -109.118 -16.898 142.763 1.00101.04 A C -ATOM 8492 OD1 ASP B1454 -108.341 -17.519 143.518 1.00102.46 A O -ATOM 8493 OD2 ASP B1454 -108.919 -16.781 141.534 1.00103.26 A O -ATOM 8494 N GLU B1455 -108.814 -16.996 146.094 1.00 99.00 A N -ATOM 8495 CA GLU B1455 -107.842 -16.566 147.100 1.00 98.13 A C -ATOM 8496 C GLU B1455 -108.522 -16.308 148.448 1.00 98.58 A C -ATOM 8497 O GLU B1455 -108.569 -15.188 148.956 1.00100.96 A O -ATOM 8498 CB GLU B1455 -107.085 -15.323 146.620 1.00 94.61 A C -ATOM 8499 CG GLU B1455 -106.502 -15.449 145.222 1.00 95.82 A C -ATOM 8500 CD GLU B1455 -105.208 -16.237 145.196 1.00104.16 A C -ATOM 8501 OE1 GLU B1455 -104.129 -15.609 145.200 1.00110.78 A O -ATOM 8502 OE2 GLU B1455 -105.270 -17.484 145.171 1.00112.34 A O -ATOM 8503 N VAL B1456 -109.057 -17.391 149.020 1.00 94.27 A N -ATOM 8504 CA VAL B1456 -109.748 -17.276 150.304 1.00 98.05 A C -ATOM 8505 C VAL B1456 -108.797 -17.298 151.486 1.00101.00 A C -ATOM 8506 O VAL B1456 -109.233 -17.062 152.619 1.00105.12 A O -ATOM 8507 CB VAL B1456 -110.797 -18.386 150.493 1.00 90.22 A C -ATOM 8508 CG1 VAL B1456 -111.619 -18.538 149.237 1.00104.44 A C -ATOM 8509 CG2 VAL B1456 -110.137 -19.697 150.881 1.00 83.10 A C -ATOM 8510 N HIS B1457 -107.510 -17.575 151.261 1.00 98.56 A N -ATOM 8511 CA HIS B1457 -106.531 -17.420 152.329 1.00 91.15 A C -ATOM 8512 C HIS B1457 -106.363 -15.963 152.733 1.00 92.99 A C -ATOM 8513 O HIS B1457 -105.805 -15.687 153.800 1.00107.34 A O -ATOM 8514 CB HIS B1457 -105.185 -18.010 151.905 1.00 89.88 A C -ATOM 8515 CG HIS B1457 -104.660 -17.456 150.617 1.00 99.53 A C -ATOM 8516 CD2 HIS B1457 -103.739 -16.495 150.368 1.00 99.41 A C -ATOM 8517 ND1 HIS B1457 -105.088 -17.904 149.385 1.00100.52 A N -ATOM 8518 CE1 HIS B1457 -104.456 -17.240 148.434 1.00 97.72 A C -ATOM 8519 NE2 HIS B1457 -103.632 -16.380 149.004 1.00 99.21 A N -ATOM 8520 N LEU B1458 -106.845 -15.028 151.910 1.00 84.76 A N -ATOM 8521 CA LEU B1458 -106.852 -13.595 152.189 1.00 90.40 A C -ATOM 8522 C LEU B1458 -107.902 -13.201 153.219 1.00 95.00 A C -ATOM 8523 O LEU B1458 -108.195 -12.007 153.373 1.00 96.87 A O -ATOM 8524 CB LEU B1458 -107.072 -12.813 150.893 1.00 90.95 A C -ATOM 8525 CG LEU B1458 -106.097 -13.115 149.752 1.00 88.47 A C -ATOM 8526 CD1 LEU B1458 -106.224 -12.095 148.632 1.00 95.71 A C -ATOM 8527 CD2 LEU B1458 -104.677 -13.159 150.269 1.00 90.25 A C -ATOM 8528 N ILE B1459 -108.477 -14.184 153.915 1.00 96.01 A N -ATOM 8529 CA ILE B1459 -109.441 -13.892 154.969 1.00 95.34 A C -ATOM 8530 C ILE B1459 -108.736 -13.348 156.205 1.00 99.14 A C -ATOM 8531 O ILE B1459 -109.303 -12.535 156.946 1.00104.85 A O -ATOM 8532 CB ILE B1459 -110.263 -15.157 155.288 1.00 88.95 A C -ATOM 8533 CG1 ILE B1459 -111.259 -14.903 156.420 1.00 93.49 A C -ATOM 8534 CG2 ILE B1459 -109.352 -16.317 155.648 1.00 81.17 A C -ATOM 8535 CD1 ILE B1459 -111.975 -16.158 156.871 1.00100.67 A C -ATOM 8536 N GLY B1460 -107.492 -13.762 156.441 1.00 98.56 A N -ATOM 8537 CA GLY B1460 -106.755 -13.342 157.615 1.00104.99 A C -ATOM 8538 C GLY B1460 -106.010 -12.036 157.492 1.00100.91 A C -ATOM 8539 O GLY B1460 -105.403 -11.590 158.469 1.00103.00 A O -ATOM 8540 N GLY B1461 -106.033 -11.405 156.318 1.00 93.40 A N -ATOM 8541 CA GLY B1461 -105.358 -10.146 156.105 1.00 97.95 A C -ATOM 8542 C GLY B1461 -106.287 -8.956 156.265 1.00 98.54 A C -ATOM 8543 O GLY B1461 -107.426 -9.066 156.721 1.00 94.41 A O -ATOM 8544 N GLU B1462 -105.769 -7.790 155.882 1.00113.06 A N -ATOM 8545 CA GLU B1462 -106.564 -6.571 155.906 1.00119.12 A C -ATOM 8546 C GLU B1462 -107.767 -6.710 154.982 1.00126.17 A C -ATOM 8547 O GLU B1462 -107.681 -7.324 153.914 1.00133.96 A O -ATOM 8548 CB GLU B1462 -105.706 -5.375 155.489 1.00125.85 A C -ATOM 8549 CG GLU B1462 -106.408 -4.029 155.572 1.00131.65 A C -ATOM 8550 CD GLU B1462 -105.685 -2.950 154.790 1.00138.62 A C -ATOM 8551 OE1 GLU B1462 -105.071 -3.277 153.753 1.00134.30 A O -ATOM 8552 OE2 GLU B1462 -105.730 -1.775 155.211 1.00145.64 A O -ATOM 8553 N ASN B1463 -108.897 -6.136 155.403 1.00115.97 A N -ATOM 8554 CA ASN B1463 -110.166 -6.270 154.684 1.00115.18 A C -ATOM 8555 C ASN B1463 -110.533 -7.741 154.506 1.00109.64 A C -ATOM 8556 O ASN B1463 -110.972 -8.170 153.436 1.00121.50 A O -ATOM 8557 CB ASN B1463 -110.124 -5.545 153.337 1.00118.95 A C -ATOM 8558 CG ASN B1463 -109.720 -4.090 153.471 1.00122.96 A C -ATOM 8559 ND2 ASN B1463 -109.153 -3.533 152.407 1.00114.24 A N -ATOM 8560 OD1 ASN B1463 -109.915 -3.474 154.519 1.00127.73 A O -ATOM 8561 N GLY B1464 -110.343 -8.519 155.567 1.00104.22 A N -ATOM 8562 CA GLY B1464 -110.589 -9.941 155.546 1.00101.06 A C -ATOM 8563 C GLY B1464 -111.939 -10.343 156.110 1.00105.10 A C -ATOM 8564 O GLY B1464 -112.668 -11.134 155.503 1.00 98.42 A O -ATOM 8565 N PRO B1465 -112.285 -9.837 157.301 1.00109.67 A N -ATOM 8566 CA PRO B1465 -113.615 -10.128 157.866 1.00106.26 A C -ATOM 8567 C PRO B1465 -114.771 -9.904 156.904 1.00 98.30 A C -ATOM 8568 O PRO B1465 -115.761 -10.645 156.967 1.00 99.31 A O -ATOM 8569 CB PRO B1465 -113.700 -9.177 159.072 1.00102.11 A C -ATOM 8570 CG PRO B1465 -112.347 -8.483 159.166 1.00101.04 A C -ATOM 8571 CD PRO B1465 -111.398 -9.258 158.321 1.00101.07 A C -ATOM 8572 N VAL B1466 -114.684 -8.912 156.013 1.00 98.52 A N -ATOM 8573 CA VAL B1466 -115.745 -8.704 155.034 1.00100.73 A C -ATOM 8574 C VAL B1466 -115.852 -9.879 154.073 1.00 95.97 A C -ATOM 8575 O VAL B1466 -116.916 -10.106 153.489 1.00 98.09 A O -ATOM 8576 CB VAL B1466 -115.528 -7.383 154.266 1.00101.69 A C -ATOM 8577 CG1 VAL B1466 -115.707 -6.193 155.195 1.00104.09 A C -ATOM 8578 CG2 VAL B1466 -114.153 -7.362 153.618 1.00109.47 A C -ATOM 8579 N LEU B1467 -114.768 -10.637 153.892 1.00 91.85 A N -ATOM 8580 CA LEU B1467 -114.832 -11.852 153.089 1.00 91.69 A C -ATOM 8581 C LEU B1467 -115.363 -13.031 153.893 1.00 93.02 A C -ATOM 8582 O LEU B1467 -116.031 -13.907 153.334 1.00101.25 A O -ATOM 8583 CB LEU B1467 -113.450 -12.180 152.520 1.00 98.15 A C -ATOM 8584 CG LEU B1467 -113.364 -13.349 151.536 1.00 91.90 A C -ATOM 8585 CD1 LEU B1467 -114.154 -13.047 150.273 1.00 93.39 A C -ATOM 8586 CD2 LEU B1467 -111.914 -13.667 151.203 1.00 86.61 A C -ATOM 8587 N GLU B1468 -115.082 -13.067 155.198 1.00 96.09 A N -ATOM 8588 CA GLU B1468 -115.604 -14.137 156.040 1.00 97.55 A C -ATOM 8589 C GLU B1468 -117.099 -13.984 156.281 1.00 98.64 A C -ATOM 8590 O GLU B1468 -117.816 -14.987 156.376 1.00102.25 A O -ATOM 8591 CB GLU B1468 -114.857 -14.165 157.373 1.00 99.88 A C -ATOM 8592 CG GLU B1468 -115.220 -15.337 158.270 1.00 91.64 A C -ATOM 8593 CD GLU B1468 -114.383 -15.380 159.532 1.00 92.04 A C -ATOM 8594 OE1 GLU B1468 -114.791 -16.062 160.495 1.00 96.24 A O -ATOM 8595 OE2 GLU B1468 -113.317 -14.729 159.561 1.00 93.49 A O -ATOM 8596 N VAL B1469 -117.584 -12.746 156.383 1.00 98.25 A N -ATOM 8597 CA VAL B1469 -118.998 -12.522 156.659 1.00 98.09 A C -ATOM 8598 C VAL B1469 -119.854 -12.964 155.479 1.00 99.00 A C -ATOM 8599 O VAL B1469 -120.880 -13.632 155.656 1.00 99.33 A O -ATOM 8600 CB VAL B1469 -119.240 -11.044 157.018 1.00 96.45 A C -ATOM 8601 CG1 VAL B1469 -120.723 -10.725 156.994 1.00101.62 A C -ATOM 8602 CG2 VAL B1469 -118.654 -10.731 158.384 1.00 95.89 A C -ATOM 8603 N ILE B1470 -119.444 -12.616 154.258 1.00 97.62 A N -ATOM 8604 CA ILE B1470 -120.259 -12.944 153.093 1.00 96.50 A C -ATOM 8605 C ILE B1470 -120.164 -14.426 152.744 1.00 93.19 A C -ATOM 8606 O ILE B1470 -121.123 -15.003 152.221 1.00100.17 A O -ATOM 8607 CB ILE B1470 -119.868 -12.062 151.896 1.00 91.64 A C -ATOM 8608 CG1 ILE B1470 -118.410 -12.297 151.500 1.00 92.06 A C -ATOM 8609 CG2 ILE B1470 -120.096 -10.601 152.226 1.00 91.14 A C -ATOM 8610 CD1 ILE B1470 -117.984 -11.523 150.273 1.00 98.16 A C -ATOM 8611 N CYS B1471 -119.025 -15.068 153.018 1.00 86.38 A N -ATOM 8612 CA CYS B1471 -118.924 -16.502 152.771 1.00 88.62 A C -ATOM 8613 C CYS B1471 -119.750 -17.298 153.772 1.00102.26 A C -ATOM 8614 O CYS B1471 -120.295 -18.352 153.425 1.00107.27 A O -ATOM 8615 CB CYS B1471 -117.462 -16.945 152.806 1.00 97.40 A C -ATOM 8616 SG CYS B1471 -116.508 -16.450 151.351 1.00 87.05 A S -ATOM 8617 N SER B1472 -119.853 -16.814 155.011 1.00107.41 A N -ATOM 8618 CA SER B1472 -120.778 -17.410 155.967 1.00102.06 A C -ATOM 8619 C SER B1472 -122.214 -16.989 155.691 1.00102.63 A C -ATOM 8620 O SER B1472 -123.145 -17.749 155.979 1.00113.76 A O -ATOM 8621 CB SER B1472 -120.383 -17.029 157.393 1.00105.15 A C -ATOM 8622 OG SER B1472 -119.106 -17.545 157.719 1.00100.28 A O -ATOM 8623 N ARG B1473 -122.407 -15.786 155.145 1.00 98.31 A N -ATOM 8624 CA ARG B1473 -123.735 -15.365 154.714 1.00 98.40 A C -ATOM 8625 C ARG B1473 -124.304 -16.312 153.667 1.00105.20 A C -ATOM 8626 O ARG B1473 -125.516 -16.549 153.638 1.00109.57 A O -ATOM 8627 CB ARG B1473 -123.675 -13.938 154.168 1.00 95.01 A C -ATOM 8628 CG ARG B1473 -124.991 -13.398 153.639 1.00 89.11 A C -ATOM 8629 CD ARG B1473 -125.700 -12.540 154.675 1.00103.57 A C -ATOM 8630 NE ARG B1473 -124.792 -11.620 155.358 1.00108.61 A N -ATOM 8631 CZ ARG B1473 -124.261 -10.534 154.804 1.00104.13 A C -ATOM 8632 NH1 ARG B1473 -124.533 -10.225 153.545 1.00101.66 A N -ATOM 8633 NH2 ARG B1473 -123.452 -9.757 155.509 1.00106.20 A N -ATOM 8634 N MET B1474 -123.447 -16.869 152.809 1.00109.97 A N -ATOM 8635 CA MET B1474 -123.907 -17.819 151.804 1.00107.07 A C -ATOM 8636 C MET B1474 -124.118 -19.206 152.398 1.00108.44 A C -ATOM 8637 O MET B1474 -125.099 -19.881 152.067 1.00121.99 A O -ATOM 8638 CB MET B1474 -122.911 -17.879 150.645 1.00 99.17 A C -ATOM 8639 CG MET B1474 -122.770 -16.567 149.899 1.00 94.28 A C -ATOM 8640 SD MET B1474 -124.322 -16.041 149.153 1.00106.04 A S -ATOM 8641 CE MET B1474 -124.299 -14.292 149.528 1.00 93.88 A C -ATOM 8642 N ARG B1475 -123.214 -19.647 153.276 1.00 95.28 A N -ATOM 8643 CA ARG B1475 -123.375 -20.947 153.917 1.00102.69 A C -ATOM 8644 C ARG B1475 -124.621 -21.009 154.789 1.00111.86 A C -ATOM 8645 O ARG B1475 -125.136 -22.105 155.038 1.00112.00 A O -ATOM 8646 CB ARG B1475 -122.138 -21.282 154.752 1.00108.42 A C -ATOM 8647 CG ARG B1475 -121.113 -22.142 154.029 1.00105.75 A C -ATOM 8648 CD ARG B1475 -121.590 -23.581 153.905 1.00106.15 A C -ATOM 8649 NE ARG B1475 -121.492 -24.303 155.170 1.00108.89 A N -ATOM 8650 CZ ARG B1475 -121.885 -25.561 155.346 1.00111.51 A C -ATOM 8651 NH1 ARG B1475 -122.407 -26.242 154.335 1.00118.42 A N -ATOM 8652 NH2 ARG B1475 -121.758 -26.139 156.533 1.00115.61 A N -ATOM 8653 N TYR B1476 -125.120 -19.864 155.255 1.00107.17 A N -ATOM 8654 CA TYR B1476 -126.312 -19.838 156.093 1.00114.26 A C -ATOM 8655 C TYR B1476 -127.599 -19.770 155.278 1.00119.52 A C -ATOM 8656 O TYR B1476 -128.580 -20.440 155.620 1.00125.91 A O -ATOM 8657 CB TYR B1476 -126.254 -18.655 157.063 1.00117.58 A C -ATOM 8658 CG TYR B1476 -127.552 -18.424 157.803 1.00124.38 A C -ATOM 8659 CD1 TYR B1476 -128.060 -19.384 158.668 1.00122.03 A C -ATOM 8660 CD2 TYR B1476 -128.272 -17.249 157.632 1.00122.50 A C -ATOM 8661 CE1 TYR B1476 -129.247 -19.180 159.345 1.00123.67 A C -ATOM 8662 CE2 TYR B1476 -129.461 -17.035 158.306 1.00119.45 A C -ATOM 8663 CZ TYR B1476 -129.943 -18.005 159.160 1.00120.60 A C -ATOM 8664 OH TYR B1476 -131.126 -17.798 159.833 1.00117.93 A O -ATOM 8665 N ILE B1477 -127.619 -18.982 154.203 1.00119.64 A N -ATOM 8666 CA ILE B1477 -128.810 -18.862 153.368 1.00119.58 A C -ATOM 8667 C ILE B1477 -128.852 -20.016 152.375 1.00118.57 A C -ATOM 8668 O ILE B1477 -129.572 -19.965 151.371 1.00126.49 A O -ATOM 8669 CB ILE B1477 -128.863 -17.502 152.646 1.00116.52 A C -ATOM 8670 CG1 ILE B1477 -127.756 -17.396 151.595 1.00106.90 A C -ATOM 8671 CG2 ILE B1477 -128.771 -16.361 153.649 1.00115.36 A C -ATOM 8672 CD1 ILE B1477 -127.806 -16.116 150.788 1.00114.45 A C -ATOM 8673 N SER B1478 -128.074 -21.062 152.647 1.00121.18 A N -ATOM 8674 CA SER B1478 -128.128 -22.307 151.894 1.00121.18 A C -ATOM 8675 C SER B1478 -128.750 -23.437 152.703 1.00134.66 A C -ATOM 8676 O SER B1478 -128.673 -24.599 152.292 1.00137.81 A O -ATOM 8677 CB SER B1478 -126.728 -22.705 151.423 1.00122.44 A C -ATOM 8678 OG SER B1478 -126.768 -23.891 150.649 1.00132.63 A O -ATOM 8679 N SER B1479 -129.365 -23.122 153.844 1.00139.78 A N -ATOM 8680 CA SER B1479 -129.966 -24.133 154.705 1.00144.63 A C -ATOM 8681 C SER B1479 -131.253 -24.676 154.099 1.00157.69 A C -ATOM 8682 O SER B1479 -132.345 -24.421 154.618 1.00162.01 A O -ATOM 8683 CB SER B1479 -130.236 -23.555 156.096 1.00132.30 A C -ATOM 8684 OG SER B1479 -131.043 -22.393 156.018 1.00127.13 A O -ATOM 8685 N GLN B1480 -131.129 -25.422 152.999 1.00162.27 A N -ATOM 8686 CA GLN B1480 -132.265 -26.042 152.313 1.00165.93 A C -ATOM 8687 C GLN B1480 -133.317 -25.015 151.901 1.00165.59 A C -ATOM 8688 O GLN B1480 -134.513 -25.317 151.869 1.00165.55 A O -ATOM 8689 CB GLN B1480 -132.902 -27.141 153.168 1.00170.25 A C -ATOM 8690 CG GLN B1480 -132.191 -28.481 153.090 1.00168.76 A C -ATOM 8691 CD GLN B1480 -132.940 -29.579 153.818 1.00164.69 A C -ATOM 8692 NE2 GLN B1480 -132.923 -29.528 155.145 1.00156.46 A N -ATOM 8693 OE1 GLN B1480 -133.529 -30.463 153.195 1.00167.92 A O -ATOM 8694 N ILE B1481 -132.884 -23.795 151.584 1.00163.63 A N -ATOM 8695 CA ILE B1481 -133.819 -22.769 151.128 1.00171.40 A C -ATOM 8696 C ILE B1481 -134.340 -23.116 149.738 1.00181.70 A C -ATOM 8697 O ILE B1481 -135.550 -23.233 149.518 1.00188.28 A O -ATOM 8698 CB ILE B1481 -133.154 -21.382 151.153 1.00166.59 A C -ATOM 8699 CG1 ILE B1481 -132.311 -21.219 152.419 1.00161.01 A C -ATOM 8700 CG2 ILE B1481 -134.204 -20.287 151.081 1.00170.58 A C -ATOM 8701 CD1 ILE B1481 -133.119 -21.199 153.697 1.00150.98 A C -ATOM 8702 N GLU B1482 -133.429 -23.289 148.782 1.00183.51 A N -ATOM 8703 CA GLU B1482 -133.796 -23.739 147.446 1.00185.77 A C -ATOM 8704 C GLU B1482 -132.962 -24.946 147.039 1.00182.69 A C -ATOM 8705 O GLU B1482 -133.499 -26.021 146.761 1.00184.56 A O -ATOM 8706 CB GLU B1482 -133.625 -22.610 146.425 1.00186.65 A C -ATOM 8707 CG GLU B1482 -134.761 -21.598 146.398 1.00192.25 A C -ATOM 8708 CD GLU B1482 -134.598 -20.492 147.422 1.00197.28 A C -ATOM 8709 OE1 GLU B1482 -135.554 -20.243 148.187 1.00193.38 A O -ATOM 8710 OE2 GLU B1482 -133.514 -19.874 147.463 1.00194.85 A O -ATOM 8711 N ARG B1483 -131.648 -24.775 147.012 1.00180.44 A N -ATOM 8712 CA ARG B1483 -130.718 -25.799 146.563 1.00179.44 A C -ATOM 8713 C ARG B1483 -129.312 -25.349 146.951 1.00169.06 A C -ATOM 8714 O ARG B1483 -129.075 -24.146 147.126 1.00161.16 A O -ATOM 8715 CB ARG B1483 -130.814 -26.015 145.042 1.00178.45 A C -ATOM 8716 CG ARG B1483 -130.696 -27.463 144.567 1.00175.41 A C -ATOM 8717 CD ARG B1483 -131.763 -28.352 145.189 1.00175.83 A C -ATOM 8718 NE ARG B1483 -131.230 -29.140 146.295 1.00180.35 A N -ATOM 8719 CZ ARG B1483 -131.956 -29.607 147.305 1.00176.76 A C -ATOM 8720 NH1 ARG B1483 -131.377 -30.313 148.267 1.00163.92 A N -ATOM 8721 NH2 ARG B1483 -133.257 -29.361 147.360 1.00180.97 A N -ATOM 8722 N PRO B1484 -128.383 -26.288 147.121 1.00167.60 A N -ATOM 8723 CA PRO B1484 -126.990 -25.907 147.381 1.00158.87 A C -ATOM 8724 C PRO B1484 -126.478 -24.913 146.352 1.00154.79 A C -ATOM 8725 O PRO B1484 -126.604 -25.120 145.143 1.00159.77 A O -ATOM 8726 CB PRO B1484 -126.246 -27.241 147.296 1.00159.19 A C -ATOM 8727 CG PRO B1484 -127.246 -28.228 147.782 1.00161.58 A C -ATOM 8728 CD PRO B1484 -128.594 -27.735 147.316 1.00169.57 A C -ATOM 8729 N ILE B1485 -125.896 -23.827 146.844 1.00141.32 A N -ATOM 8730 CA ILE B1485 -125.450 -22.731 145.996 1.00139.33 A C -ATOM 8731 C ILE B1485 -123.993 -22.907 145.558 1.00138.35 A C -ATOM 8732 O ILE B1485 -123.375 -21.953 145.091 1.00138.40 A O -ATOM 8733 CB ILE B1485 -125.677 -21.374 146.681 1.00118.22 A C -ATOM 8734 CG1 ILE B1485 -125.245 -21.437 148.143 1.00120.32 A C -ATOM 8735 CG2 ILE B1485 -127.145 -20.987 146.616 1.00126.85 A C -ATOM 8736 CD1 ILE B1485 -125.487 -20.152 148.900 1.00123.56 A C -ATOM 8737 N ARG B1486 -123.442 -24.116 145.701 1.00131.28 A N -ATOM 8738 CA ARG B1486 -122.083 -24.472 145.295 1.00128.28 A C -ATOM 8739 C ARG B1486 -121.030 -23.455 145.720 1.00130.57 A C -ATOM 8740 O ARG B1486 -120.807 -22.449 145.038 1.00127.77 A O -ATOM 8741 CB ARG B1486 -122.010 -24.688 143.783 1.00119.41 A C -ATOM 8742 CG ARG B1486 -121.937 -26.163 143.412 1.00120.70 A C -ATOM 8743 CD ARG B1486 -120.910 -26.421 142.322 1.00123.75 A C -ATOM 8744 NE ARG B1486 -120.684 -27.851 142.139 1.00129.00 A N -ATOM 8745 CZ ARG B1486 -119.675 -28.356 141.441 1.00120.67 A C -ATOM 8746 NH1 ARG B1486 -119.532 -29.668 141.320 1.00124.09 A N -ATOM 8747 NH2 ARG B1486 -118.805 -27.543 140.862 1.00114.38 A N -ATOM 8748 N ILE B1487 -120.335 -23.748 146.815 1.00123.79 A N -ATOM 8749 CA ILE B1487 -119.386 -22.808 147.394 1.00120.92 A C -ATOM 8750 C ILE B1487 -117.965 -23.261 147.069 1.00119.61 A C -ATOM 8751 O ILE B1487 -117.263 -23.835 147.910 1.00125.32 A O -ATOM 8752 CB ILE B1487 -119.649 -22.659 148.908 1.00120.95 A C -ATOM 8753 CG1 ILE B1487 -118.658 -21.693 149.566 1.00126.34 A C -ATOM 8754 CG2 ILE B1487 -119.730 -24.025 149.603 1.00114.05 A C -ATOM 8755 CD1 ILE B1487 -119.157 -21.147 150.878 1.00129.18 A C -ATOM 8756 N VAL B1488 -117.540 -23.020 145.832 1.00109.65 A N -ATOM 8757 CA VAL B1488 -116.190 -23.358 145.393 1.00107.85 A C -ATOM 8758 C VAL B1488 -115.277 -22.198 145.772 1.00101.75 A C -ATOM 8759 O VAL B1488 -115.419 -21.082 145.264 1.00 98.91 A O -ATOM 8760 CB VAL B1488 -116.137 -23.655 143.888 1.00104.88 A C -ATOM 8761 CG1 VAL B1488 -116.708 -25.033 143.605 1.00108.98 A C -ATOM 8762 CG2 VAL B1488 -116.895 -22.604 143.100 1.00105.59 A C -ATOM 8763 N ALA B1489 -114.343 -22.458 146.676 1.00 93.11 A N -ATOM 8764 CA ALA B1489 -113.464 -21.433 147.228 1.00 96.30 A C -ATOM 8765 C ALA B1489 -112.042 -21.714 146.752 1.00 97.03 A C -ATOM 8766 O ALA B1489 -111.374 -22.619 147.261 1.00 92.48 A O -ATOM 8767 CB ALA B1489 -113.557 -21.412 148.749 1.00101.80 A C -ATOM 8768 N LEU B1490 -111.584 -20.936 145.775 1.00100.92 A N -ATOM 8769 CA LEU B1490 -110.237 -21.096 145.237 1.00107.34 A C -ATOM 8770 C LEU B1490 -109.224 -20.574 146.248 1.00105.23 A C -ATOM 8771 O LEU B1490 -109.199 -19.377 146.550 1.00107.78 A O -ATOM 8772 CB LEU B1490 -110.111 -20.357 143.909 1.00104.65 A C -ATOM 8773 CG LEU B1490 -109.823 -21.208 142.673 1.00111.47 A C -ATOM 8774 CD1 LEU B1490 -109.633 -20.319 141.453 1.00119.85 A C -ATOM 8775 CD2 LEU B1490 -108.607 -22.088 142.904 1.00116.99 A C -ATOM 8776 N SER B1491 -108.385 -21.466 146.773 1.00 93.21 A N -ATOM 8777 CA SER B1491 -107.392 -21.067 147.762 1.00101.94 A C -ATOM 8778 C SER B1491 -105.999 -21.541 147.376 1.00103.22 A C -ATOM 8779 O SER B1491 -105.771 -21.972 146.241 1.00115.14 A O -ATOM 8780 CB SER B1491 -107.759 -21.612 149.142 1.00112.40 A C -ATOM 8781 OG SER B1491 -106.859 -21.142 150.131 1.00108.28 A O -ATOM 8782 N SER B1492 -105.065 -21.468 148.318 1.00103.04 A N -ATOM 8783 CA SER B1492 -103.682 -21.854 148.072 1.00116.92 A C -ATOM 8784 C SER B1492 -103.275 -22.900 149.107 1.00115.72 A C -ATOM 8785 O SER B1492 -104.111 -23.521 149.776 1.00122.57 A O -ATOM 8786 CB SER B1492 -102.773 -20.619 148.088 1.00109.25 A C -ATOM 8787 OG SER B1492 -102.919 -19.897 149.298 1.00 86.12 A O -ATOM 8788 N SER B1493 -101.968 -23.108 149.248 1.00 99.30 A N -ATOM 8789 CA SER B1493 -101.443 -24.094 150.186 1.00 98.79 A C -ATOM 8790 C SER B1493 -101.724 -23.641 151.612 1.00108.87 A C -ATOM 8791 O SER B1493 -101.106 -22.692 152.106 1.00117.02 A O -ATOM 8792 CB SER B1493 -99.948 -24.293 149.961 1.00110.18 A C -ATOM 8793 OG SER B1493 -99.415 -25.194 150.914 1.00115.21 A O -ATOM 8794 N LEU B1494 -102.657 -24.318 152.277 1.00105.33 A N -ATOM 8795 CA LEU B1494 -103.043 -24.004 153.645 1.00106.05 A C -ATOM 8796 C LEU B1494 -102.762 -25.207 154.533 1.00106.41 A C -ATOM 8797 O LEU B1494 -103.156 -26.331 154.205 1.00115.33 A O -ATOM 8798 CB LEU B1494 -104.524 -23.622 153.726 1.00102.07 A C -ATOM 8799 CG LEU B1494 -104.858 -22.133 153.840 1.00 90.18 A C -ATOM 8800 CD1 LEU B1494 -104.068 -21.322 152.829 1.00 94.51 A C -ATOM 8801 CD2 LEU B1494 -106.351 -21.907 153.661 1.00 90.05 A C -ATOM 8802 N SER B1495 -102.076 -24.971 155.653 1.00105.94 A N -ATOM 8803 CA SER B1495 -101.836 -26.049 156.605 1.00105.09 A C -ATOM 8804 C SER B1495 -103.132 -26.463 157.291 1.00108.01 A C -ATOM 8805 O SER B1495 -103.438 -27.657 157.396 1.00110.91 A O -ATOM 8806 CB SER B1495 -100.791 -25.620 157.635 1.00108.93 A C -ATOM 8807 OG SER B1495 -101.257 -24.532 158.413 1.00105.59 A O -ATOM 8808 N ASN B1496 -103.911 -25.489 157.757 1.00107.92 A N -ATOM 8809 CA ASN B1496 -105.206 -25.758 158.381 1.00108.77 A C -ATOM 8810 C ASN B1496 -106.330 -25.632 157.350 1.00104.71 A C -ATOM 8811 O ASN B1496 -107.287 -24.874 157.506 1.00102.18 A O -ATOM 8812 CB ASN B1496 -105.425 -24.825 159.567 1.00100.51 A C -ATOM 8813 CG ASN B1496 -105.253 -23.364 159.201 1.00100.52 A C -ATOM 8814 ND2 ASN B1496 -106.161 -22.522 159.682 1.00 84.04 A N -ATOM 8815 OD1 ASN B1496 -104.316 -22.995 158.492 1.00108.66 A O -ATOM 8816 N ALA B1497 -106.189 -26.404 156.270 1.00 98.19 A N -ATOM 8817 CA ALA B1497 -107.196 -26.401 155.217 1.00 96.61 A C -ATOM 8818 C ALA B1497 -108.457 -27.152 155.619 1.00102.18 A C -ATOM 8819 O ALA B1497 -109.524 -26.894 155.051 1.00102.31 A O -ATOM 8820 CB ALA B1497 -106.621 -27.002 153.935 1.00 96.73 A C -ATOM 8821 N LYS B1498 -108.359 -28.075 156.579 1.00100.22 A N -ATOM 8822 CA LYS B1498 -109.546 -28.780 157.052 1.00 99.45 A C -ATOM 8823 C LYS B1498 -110.538 -27.827 157.704 1.00 98.26 A C -ATOM 8824 O LYS B1498 -111.750 -28.064 157.656 1.00103.91 A O -ATOM 8825 CB LYS B1498 -109.147 -29.882 158.033 1.00103.04 A C -ATOM 8826 CG LYS B1498 -108.294 -29.397 159.196 1.00106.48 A C -ATOM 8827 CD LYS B1498 -108.004 -30.518 160.181 1.00115.78 A C -ATOM 8828 CE LYS B1498 -109.273 -30.988 160.873 1.00130.36 A C -ATOM 8829 NZ LYS B1498 -109.893 -29.909 161.693 1.00126.79 A N -ATOM 8830 N ASP B1499 -110.046 -26.744 158.311 1.00 99.49 A N -ATOM 8831 CA ASP B1499 -110.938 -25.789 158.956 1.00 98.16 A C -ATOM 8832 C ASP B1499 -111.683 -24.939 157.936 1.00 93.55 A C -ATOM 8833 O ASP B1499 -112.814 -24.514 158.195 1.00 94.25 A O -ATOM 8834 CB ASP B1499 -110.146 -24.901 159.914 1.00 98.37 A C -ATOM 8835 CG ASP B1499 -109.390 -25.702 160.953 1.00104.06 A C -ATOM 8836 OD1 ASP B1499 -109.967 -26.669 161.492 1.00110.76 A O -ATOM 8837 OD2 ASP B1499 -108.219 -25.368 161.229 1.00105.50 A O -ATOM 8838 N VAL B1500 -111.072 -24.679 156.780 1.00 94.04 A N -ATOM 8839 CA VAL B1500 -111.759 -23.924 155.739 1.00 92.86 A C -ATOM 8840 C VAL B1500 -112.739 -24.814 154.984 1.00 98.62 A C -ATOM 8841 O VAL B1500 -113.786 -24.342 154.526 1.00 98.56 A O -ATOM 8842 CB VAL B1500 -110.740 -23.277 154.785 1.00 82.59 A C -ATOM 8843 CG1 VAL B1500 -111.413 -22.217 153.927 1.00 78.27 A C -ATOM 8844 CG2 VAL B1500 -109.583 -22.680 155.571 1.00 91.71 A C -ATOM 8845 N ALA B1501 -112.426 -26.103 154.844 1.00 98.61 A N -ATOM 8846 CA ALA B1501 -113.340 -27.022 154.174 1.00106.79 A C -ATOM 8847 C ALA B1501 -114.557 -27.313 155.043 1.00107.15 A C -ATOM 8848 O ALA B1501 -115.699 -27.253 154.571 1.00103.56 A O -ATOM 8849 CB ALA B1501 -112.612 -28.315 153.816 1.00104.47 A C -ATOM 8850 N HIS B1502 -114.330 -27.637 156.319 1.00106.05 A N -ATOM 8851 CA HIS B1502 -115.439 -27.876 157.236 1.00100.80 A C -ATOM 8852 C HIS B1502 -116.286 -26.624 157.422 1.00102.06 A C -ATOM 8853 O HIS B1502 -117.486 -26.721 157.704 1.00106.74 A O -ATOM 8854 CB HIS B1502 -114.902 -28.369 158.580 1.00 97.59 A C -ATOM 8855 CG HIS B1502 -115.957 -28.557 159.625 1.00123.79 A C -ATOM 8856 CD2 HIS B1502 -117.123 -29.245 159.602 1.00129.43 A C -ATOM 8857 ND1 HIS B1502 -115.869 -27.995 160.880 1.00125.02 A N -ATOM 8858 CE1 HIS B1502 -116.935 -28.329 161.586 1.00127.45 A C -ATOM 8859 NE2 HIS B1502 -117.712 -29.087 160.833 1.00132.55 A N -ATOM 8860 N TRP B1503 -115.683 -25.444 157.263 1.00 95.20 A N -ATOM 8861 CA TRP B1503 -116.440 -24.200 157.348 1.00 91.54 A C -ATOM 8862 C TRP B1503 -117.443 -24.084 156.207 1.00 96.63 A C -ATOM 8863 O TRP B1503 -118.586 -23.662 156.418 1.00 99.31 A O -ATOM 8864 CB TRP B1503 -115.480 -23.009 157.344 1.00 89.78 A C -ATOM 8865 CG TRP B1503 -116.149 -21.668 157.277 1.00 86.03 A C -ATOM 8866 CD1 TRP B1503 -117.336 -21.312 157.846 1.00 90.66 A C -ATOM 8867 CD2 TRP B1503 -115.666 -20.504 156.596 1.00 86.53 A C -ATOM 8868 CE2 TRP B1503 -116.613 -19.480 156.794 1.00 90.87 A C -ATOM 8869 CE3 TRP B1503 -114.526 -20.230 155.833 1.00 83.21 A C -ATOM 8870 NE1 TRP B1503 -117.623 -19.999 157.562 1.00 87.15 A N -ATOM 8871 CZ2 TRP B1503 -116.455 -18.202 156.261 1.00 92.18 A C -ATOM 8872 CZ3 TRP B1503 -114.371 -18.960 155.304 1.00 86.47 A C -ATOM 8873 CH2 TRP B1503 -115.330 -17.963 155.521 1.00 90.29 A C -ATOM 8874 N LEU B1504 -117.038 -24.463 154.994 1.00105.79 A N -ATOM 8875 CA LEU B1504 -117.850 -24.273 153.798 1.00105.81 A C -ATOM 8876 C LEU B1504 -118.521 -25.562 153.334 1.00104.62 A C -ATOM 8877 O LEU B1504 -118.837 -25.703 152.148 1.00 99.69 A O -ATOM 8878 CB LEU B1504 -116.996 -23.684 152.675 1.00100.99 A C -ATOM 8879 CG LEU B1504 -116.190 -22.438 153.047 1.00 95.80 A C -ATOM 8880 CD1 LEU B1504 -115.480 -21.870 151.830 1.00 91.16 A C -ATOM 8881 CD2 LEU B1504 -117.083 -21.390 153.689 1.00 96.32 A C -ATOM 8882 N GLY B1505 -118.744 -26.508 154.243 1.00116.33 A N -ATOM 8883 CA GLY B1505 -119.422 -27.739 153.889 1.00109.99 A C -ATOM 8884 C GLY B1505 -118.669 -28.653 152.950 1.00100.94 A C -ATOM 8885 O GLY B1505 -119.241 -29.646 152.489 1.00110.09 A O -ATOM 8886 N CYS B1506 -117.410 -28.352 152.645 1.00 96.51 A N -ATOM 8887 CA CYS B1506 -116.623 -29.221 151.781 1.00103.23 A C -ATOM 8888 C CYS B1506 -116.283 -30.513 152.511 1.00102.57 A C -ATOM 8889 O CYS B1506 -115.849 -30.490 153.667 1.00104.56 A O -ATOM 8890 CB CYS B1506 -115.345 -28.512 151.333 1.00105.74 A C -ATOM 8891 SG CYS B1506 -115.616 -27.040 150.321 1.00103.48 A S -ATOM 8892 N SER B1507 -116.482 -31.641 151.836 1.00100.23 A N -ATOM 8893 CA SER B1507 -116.181 -32.944 152.415 1.00111.13 A C -ATOM 8894 C SER B1507 -114.671 -33.172 152.392 1.00104.07 A C -ATOM 8895 O SER B1507 -113.888 -32.288 152.032 1.00104.53 A O -ATOM 8896 CB SER B1507 -116.941 -34.039 151.672 1.00119.12 A C -ATOM 8897 OG SER B1507 -116.598 -34.053 150.297 1.00123.86 A O -ATOM 8898 N ALA B1508 -114.239 -34.372 152.783 1.00104.48 A N -ATOM 8899 CA ALA B1508 -112.815 -34.684 152.758 1.00114.21 A C -ATOM 8900 C ALA B1508 -112.348 -35.104 151.371 1.00121.33 A C -ATOM 8901 O ALA B1508 -111.210 -34.806 150.991 1.00122.78 A O -ATOM 8902 CB ALA B1508 -112.496 -35.780 153.774 1.00118.21 A C -ATOM 8903 N THR B1509 -113.199 -35.793 150.608 1.00119.83 A N -ATOM 8904 CA THR B1509 -112.836 -36.148 149.240 1.00119.12 A C -ATOM 8905 C THR B1509 -112.793 -34.914 148.347 1.00116.13 A C -ATOM 8906 O THR B1509 -111.949 -34.819 147.448 1.00120.86 A O -ATOM 8907 CB THR B1509 -113.815 -37.181 148.681 1.00129.94 A C -ATOM 8908 CG2 THR B1509 -115.251 -36.801 149.017 1.00127.02 A C -ATOM 8909 OG1 THR B1509 -113.666 -37.265 147.258 1.00138.42 A O -ATOM 8910 N SER B1510 -113.691 -33.959 148.581 1.00104.22 A N -ATOM 8911 CA SER B1510 -113.731 -32.710 147.823 1.00107.86 A C -ATOM 8912 C SER B1510 -112.920 -31.609 148.490 1.00109.93 A C -ATOM 8913 O SER B1510 -113.310 -30.438 148.473 1.00104.36 A O -ATOM 8914 CB SER B1510 -115.179 -32.276 147.626 1.00107.43 A C -ATOM 8915 OG SER B1510 -115.808 -32.012 148.868 1.00117.37 A O -ATOM 8916 N THR B1511 -111.788 -31.959 149.096 1.00112.49 A N -ATOM 8917 CA THR B1511 -110.896 -30.983 149.720 1.00105.83 A C -ATOM 8918 C THR B1511 -109.475 -31.347 149.305 1.00105.30 A C -ATOM 8919 O THR B1511 -108.856 -32.231 149.903 1.00107.36 A O -ATOM 8920 CB THR B1511 -111.045 -30.974 151.237 1.00108.71 A C -ATOM 8921 CG2 THR B1511 -110.069 -29.986 151.862 1.00112.51 A C -ATOM 8922 OG1 THR B1511 -112.385 -30.602 151.583 1.00106.10 A O -ATOM 8923 N PHE B1512 -108.971 -30.674 148.277 1.00 99.19 A N -ATOM 8924 CA PHE B1512 -107.640 -30.931 147.736 1.00 98.01 A C -ATOM 8925 C PHE B1512 -106.719 -29.799 148.177 1.00100.82 A C -ATOM 8926 O PHE B1512 -106.750 -28.704 147.610 1.00107.80 A O -ATOM 8927 CB PHE B1512 -107.686 -31.056 146.216 1.00104.59 A C -ATOM 8928 CG PHE B1512 -108.359 -32.308 145.731 1.00107.24 A C -ATOM 8929 CD1 PHE B1512 -109.724 -32.330 145.494 1.00 99.82 A C -ATOM 8930 CD2 PHE B1512 -107.628 -33.464 145.512 1.00105.41 A C -ATOM 8931 CE1 PHE B1512 -110.346 -33.480 145.047 1.00 98.20 A C -ATOM 8932 CE2 PHE B1512 -108.244 -34.618 145.066 1.00 98.38 A C -ATOM 8933 CZ PHE B1512 -109.605 -34.626 144.834 1.00104.66 A C -ATOM 8934 N ASN B1513 -105.905 -30.067 149.192 1.00103.11 A N -ATOM 8935 CA ASN B1513 -104.909 -29.122 149.679 1.00100.03 A C -ATOM 8936 C ASN B1513 -103.528 -29.702 149.408 1.00 99.65 A C -ATOM 8937 O ASN B1513 -103.169 -30.743 149.969 1.00 96.96 A O -ATOM 8938 CB ASN B1513 -105.098 -28.840 151.168 1.00101.51 A C -ATOM 8939 CG ASN B1513 -104.103 -27.830 151.696 1.00102.62 A C -ATOM 8940 ND2 ASN B1513 -103.020 -28.319 152.290 1.00108.29 A N -ATOM 8941 OD1 ASN B1513 -104.304 -26.622 151.574 1.00103.96 A O -ATOM 8942 N PHE B1514 -102.763 -29.033 148.553 1.00102.77 A N -ATOM 8943 CA PHE B1514 -101.479 -29.534 148.092 1.00104.92 A C -ATOM 8944 C PHE B1514 -100.333 -28.755 148.725 1.00106.29 A C -ATOM 8945 O PHE B1514 -100.448 -27.557 149.003 1.00105.35 A O -ATOM 8946 CB PHE B1514 -101.379 -29.453 146.566 1.00102.91 A C -ATOM 8947 CG PHE B1514 -102.464 -30.202 145.844 1.00102.87 A C -ATOM 8948 CD1 PHE B1514 -102.359 -31.567 145.632 1.00 99.82 A C -ATOM 8949 CD2 PHE B1514 -103.584 -29.539 145.368 1.00 96.74 A C -ATOM 8950 CE1 PHE B1514 -103.354 -32.258 144.965 1.00100.95 A C -ATOM 8951 CE2 PHE B1514 -104.581 -30.224 144.700 1.00 90.99 A C -ATOM 8952 CZ PHE B1514 -104.466 -31.585 144.499 1.00100.80 A C -ATOM 8953 N HIS B1515 -99.222 -29.454 148.949 1.00103.42 A N -ATOM 8954 CA HIS B1515 -98.023 -28.822 149.470 1.00107.18 A C -ATOM 8955 C HIS B1515 -97.413 -27.908 148.405 1.00114.39 A C -ATOM 8956 O HIS B1515 -97.618 -28.120 147.207 1.00120.78 A O -ATOM 8957 CB HIS B1515 -97.012 -29.885 149.897 1.00111.15 A C -ATOM 8958 CG HIS B1515 -96.010 -29.407 150.902 1.00118.28 A C -ATOM 8959 CD2 HIS B1515 -96.090 -29.276 152.248 1.00128.66 A C -ATOM 8960 ND1 HIS B1515 -94.746 -28.987 150.551 1.00116.93 A N -ATOM 8961 CE1 HIS B1515 -94.088 -28.621 151.637 1.00125.50 A C -ATOM 8962 NE2 HIS B1515 -94.881 -28.786 152.680 1.00133.18 A N -ATOM 8963 N PRO B1516 -96.677 -26.871 148.813 1.00114.70 A N -ATOM 8964 CA PRO B1516 -96.059 -25.981 147.815 1.00116.67 A C -ATOM 8965 C PRO B1516 -95.075 -26.670 146.881 1.00113.42 A C -ATOM 8966 O PRO B1516 -94.791 -26.127 145.806 1.00104.83 A O -ATOM 8967 CB PRO B1516 -95.360 -24.922 148.678 1.00115.45 A C -ATOM 8968 CG PRO B1516 -96.158 -24.888 149.930 1.00111.28 A C -ATOM 8969 CD PRO B1516 -96.590 -26.306 150.172 1.00111.79 A C -ATOM 8970 N ASN B1517 -94.553 -27.843 147.242 1.00115.42 A N -ATOM 8971 CA ASN B1517 -93.534 -28.491 146.425 1.00113.03 A C -ATOM 8972 C ASN B1517 -94.105 -29.249 145.231 1.00113.59 A C -ATOM 8973 O ASN B1517 -93.332 -29.663 144.361 1.00121.31 A O -ATOM 8974 CB ASN B1517 -92.692 -29.443 147.282 1.00122.34 A C -ATOM 8975 CG ASN B1517 -93.537 -30.409 148.091 1.00126.49 A C -ATOM 8976 ND2 ASN B1517 -92.942 -30.982 149.131 1.00121.62 A N -ATOM 8977 OD1 ASN B1517 -94.707 -30.638 147.788 1.00127.39 A O -ATOM 8978 N VAL B1518 -95.422 -29.443 145.163 1.00112.70 A N -ATOM 8979 CA VAL B1518 -96.031 -30.133 144.030 1.00117.15 A C -ATOM 8980 C VAL B1518 -96.467 -29.101 142.997 1.00119.72 A C -ATOM 8981 O VAL B1518 -97.320 -29.375 142.144 1.00116.62 A O -ATOM 8982 CB VAL B1518 -97.211 -31.016 144.475 1.00110.25 A C -ATOM 8983 CG1 VAL B1518 -96.771 -31.979 145.567 1.00106.32 A C -ATOM 8984 CG2 VAL B1518 -98.370 -30.164 144.948 1.00103.16 A C -ATOM 8985 N ARG B1519 -95.877 -27.912 143.074 1.00117.76 A N -ATOM 8986 CA ARG B1519 -96.141 -26.856 142.111 1.00106.06 A C -ATOM 8987 C ARG B1519 -95.894 -27.371 140.694 1.00106.57 A C -ATOM 8988 O ARG B1519 -94.880 -28.043 140.455 1.00111.66 A O -ATOM 8989 CB ARG B1519 -95.239 -25.658 142.412 1.00108.34 A C -ATOM 8990 CG ARG B1519 -95.608 -24.354 141.726 1.00105.31 A C -ATOM 8991 CD ARG B1519 -94.867 -23.204 142.396 1.00107.34 A C -ATOM 8992 NE ARG B1519 -95.025 -21.930 141.702 1.00109.85 A N -ATOM 8993 CZ ARG B1519 -94.134 -21.430 140.852 1.00102.17 A C -ATOM 8994 NH1 ARG B1519 -93.020 -22.097 140.586 1.00 93.80 A N -ATOM 8995 NH2 ARG B1519 -94.355 -20.260 140.270 1.00 92.22 A N -ATOM 8996 N PRO B1520 -96.798 -27.107 139.743 1.00114.33 A N -ATOM 8997 CA PRO B1520 -96.584 -27.603 138.370 1.00109.26 A C -ATOM 8998 C PRO B1520 -95.248 -27.181 137.783 1.00103.06 A C -ATOM 8999 O PRO B1520 -94.531 -28.011 137.210 1.00101.01 A O -ATOM 9000 CB PRO B1520 -97.771 -27.004 137.603 1.00110.61 A C -ATOM 9001 CG PRO B1520 -98.826 -26.809 138.639 1.00115.36 A C -ATOM 9002 CD PRO B1520 -98.095 -26.427 139.894 1.00124.20 A C -ATOM 9003 N VAL B1521 -94.892 -25.906 137.913 1.00107.36 A N -ATOM 9004 CA VAL B1521 -93.569 -25.418 137.544 1.00105.34 A C -ATOM 9005 C VAL B1521 -92.698 -25.463 138.797 1.00 97.75 A C -ATOM 9006 O VAL B1521 -92.947 -24.684 139.735 1.00 97.61 A O -ATOM 9007 CB VAL B1521 -93.633 -24.001 136.962 1.00104.66 A C -ATOM 9008 CG1 VAL B1521 -92.240 -23.500 136.629 1.00107.88 A C -ATOM 9009 CG2 VAL B1521 -94.517 -23.980 135.727 1.00101.30 A C -ATOM 9010 N PRO B1522 -91.700 -26.343 138.868 1.00 90.06 A N -ATOM 9011 CA PRO B1522 -90.892 -26.449 140.091 1.00 93.12 A C -ATOM 9012 C PRO B1522 -90.184 -25.139 140.402 1.00102.51 A C -ATOM 9013 O PRO B1522 -89.547 -24.533 139.538 1.00106.36 A O -ATOM 9014 CB PRO B1522 -89.899 -27.572 139.765 1.00 78.57 A C -ATOM 9015 CG PRO B1522 -89.873 -27.644 138.272 1.00 97.13 A C -ATOM 9016 CD PRO B1522 -91.256 -27.283 137.826 1.00103.31 A C -ATOM 9017 N LEU B1523 -90.306 -24.705 141.652 1.00102.49 A N -ATOM 9018 CA LEU B1523 -89.801 -23.414 142.094 1.00 88.49 A C -ATOM 9019 C LEU B1523 -88.468 -23.579 142.810 1.00 90.07 A C -ATOM 9020 O LEU B1523 -88.290 -24.500 143.612 1.00 98.73 A O -ATOM 9021 CB LEU B1523 -90.810 -22.733 143.021 1.00 96.88 A C -ATOM 9022 CG LEU B1523 -90.386 -21.431 143.699 1.00 93.06 A C -ATOM 9023 CD1 LEU B1523 -90.107 -20.348 142.669 1.00 87.18 A C -ATOM 9024 CD2 LEU B1523 -91.454 -20.986 144.684 1.00 92.62 A C -ATOM 9025 N GLU B1524 -87.533 -22.680 142.512 1.00 91.12 A N -ATOM 9026 CA GLU B1524 -86.219 -22.643 143.149 1.00 86.78 A C -ATOM 9027 C GLU B1524 -86.117 -21.320 143.903 1.00 89.92 A C -ATOM 9028 O GLU B1524 -85.608 -20.329 143.375 1.00 94.14 A O -ATOM 9029 CB GLU B1524 -85.099 -22.795 142.121 1.00 92.70 A C -ATOM 9030 CG GLU B1524 -85.164 -24.082 141.316 1.00101.02 A C -ATOM 9031 CD GLU B1524 -84.164 -24.107 140.177 1.00 96.36 A C -ATOM 9032 OE1 GLU B1524 -83.501 -23.075 139.943 1.00 98.32 A O -ATOM 9033 OE2 GLU B1524 -84.041 -25.159 139.515 1.00 94.10 A O -ATOM 9034 N LEU B1525 -86.609 -21.308 145.139 1.00 92.37 A N -ATOM 9035 CA LEU B1525 -86.586 -20.102 145.953 1.00 85.57 A C -ATOM 9036 C LEU B1525 -85.190 -19.881 146.522 1.00 77.95 A C -ATOM 9037 O LEU B1525 -84.560 -20.816 147.027 1.00 81.81 A O -ATOM 9038 CB LEU B1525 -87.611 -20.200 147.082 1.00 88.80 A C -ATOM 9039 CG LEU B1525 -87.803 -18.945 147.935 1.00 90.24 A C -ATOM 9040 CD1 LEU B1525 -88.206 -17.764 147.068 1.00 84.32 A C -ATOM 9041 CD2 LEU B1525 -88.836 -19.190 149.022 1.00 94.40 A C -ATOM 9042 N HIS B1526 -84.709 -18.643 146.436 1.00 76.53 A N -ATOM 9043 CA HIS B1526 -83.397 -18.263 146.949 1.00 81.24 A C -ATOM 9044 C HIS B1526 -83.563 -17.026 147.819 1.00 83.09 A C -ATOM 9045 O HIS B1526 -83.831 -15.935 147.306 1.00 84.49 A O -ATOM 9046 CB HIS B1526 -82.411 -18.001 145.810 1.00 84.33 A C -ATOM 9047 CG HIS B1526 -81.921 -19.244 145.137 1.00 92.04 A C -ATOM 9048 CD2 HIS B1526 -81.406 -20.389 145.645 1.00100.91 A C -ATOM 9049 ND1 HIS B1526 -81.928 -19.403 143.768 1.00 91.81 A N -ATOM 9050 CE1 HIS B1526 -81.441 -20.591 143.461 1.00100.16 A C -ATOM 9051 NE2 HIS B1526 -81.116 -21.210 144.582 1.00101.24 A N -ATOM 9052 N ILE B1527 -83.408 -17.194 149.127 1.00 83.93 A N -ATOM 9053 CA ILE B1527 -83.536 -16.100 150.081 1.00 79.82 A C -ATOM 9054 C ILE B1527 -82.141 -15.702 150.539 1.00 82.10 A C -ATOM 9055 O ILE B1527 -81.412 -16.517 151.118 1.00 88.03 A O -ATOM 9056 CB ILE B1527 -84.416 -16.496 151.277 1.00 78.41 A C -ATOM 9057 CG1 ILE B1527 -85.749 -17.067 150.793 1.00 81.93 A C -ATOM 9058 CG2 ILE B1527 -84.644 -15.299 152.188 1.00 71.70 A C -ATOM 9059 CD1 ILE B1527 -86.623 -17.598 151.905 1.00 76.89 A C -ATOM 9060 N GLN B1528 -81.763 -14.455 150.274 1.00 74.07 A N -ATOM 9061 CA GLN B1528 -80.509 -13.896 150.756 1.00 82.77 A C -ATOM 9062 C GLN B1528 -80.807 -12.690 151.634 1.00 84.89 A C -ATOM 9063 O GLN B1528 -81.760 -11.944 151.382 1.00 73.66 A O -ATOM 9064 CB GLN B1528 -79.580 -13.508 149.594 1.00 75.15 A C -ATOM 9065 CG GLN B1528 -79.948 -12.222 148.873 1.00 78.26 A C -ATOM 9066 CD GLN B1528 -79.043 -11.944 147.689 1.00 85.62 A C -ATOM 9067 NE2 GLN B1528 -78.056 -11.078 147.889 1.00 84.30 A N -ATOM 9068 OE1 GLN B1528 -79.225 -12.505 146.609 1.00 85.19 A O -ATOM 9069 N GLY B1529 -80.001 -12.514 152.677 1.00 77.18 A N -ATOM 9070 CA GLY B1529 -80.223 -11.480 153.669 1.00 76.07 A C -ATOM 9071 C GLY B1529 -79.234 -10.340 153.525 1.00 71.19 A C -ATOM 9072 O GLY B1529 -78.084 -10.543 153.130 1.00 78.40 A O -ATOM 9073 N PHE B1530 -79.693 -9.135 153.849 1.00 70.65 A N -ATOM 9074 CA PHE B1530 -78.862 -7.933 153.856 1.00 74.51 A C -ATOM 9075 C PHE B1530 -78.890 -7.369 155.272 1.00 80.02 A C -ATOM 9076 O PHE B1530 -79.873 -6.741 155.678 1.00 82.06 A O -ATOM 9077 CB PHE B1530 -79.358 -6.912 152.837 1.00 69.81 A C -ATOM 9078 CG PHE B1530 -78.993 -7.243 151.418 1.00 84.96 A C -ATOM 9079 CD1 PHE B1530 -79.662 -8.243 150.733 1.00 85.26 A C -ATOM 9080 CD2 PHE B1530 -77.982 -6.553 150.770 1.00 85.03 A C -ATOM 9081 CE1 PHE B1530 -79.330 -8.548 149.428 1.00 79.45 A C -ATOM 9082 CE2 PHE B1530 -77.645 -6.854 149.465 1.00 85.82 A C -ATOM 9083 CZ PHE B1530 -78.320 -7.854 148.793 1.00 86.98 A C -ATOM 9084 N ASN B1531 -77.813 -7.593 156.024 1.00 77.92 A N -ATOM 9085 CA ASN B1531 -77.741 -7.127 157.403 1.00 79.98 A C -ATOM 9086 C ASN B1531 -77.563 -5.615 157.458 1.00 76.76 A C -ATOM 9087 O ASN B1531 -76.528 -5.120 157.918 1.00 83.73 A O -ATOM 9088 CB ASN B1531 -76.602 -7.828 158.146 1.00 84.69 A C -ATOM 9089 CG ASN B1531 -76.746 -9.338 158.138 1.00 92.80 A C -ATOM 9090 ND2 ASN B1531 -76.323 -9.978 159.222 1.00 99.97 A N -ATOM 9091 OD1 ASN B1531 -77.233 -9.922 157.170 1.00 85.78 A O -ATOM 9092 N ILE B1532 -78.566 -4.876 156.989 1.00 67.52 A N -ATOM 9093 CA ILE B1532 -78.562 -3.418 156.997 1.00 71.29 A C -ATOM 9094 C ILE B1532 -79.919 -2.971 157.519 1.00 73.57 A C -ATOM 9095 O ILE B1532 -80.939 -3.146 156.839 1.00 71.85 A O -ATOM 9096 CB ILE B1532 -78.287 -2.826 155.607 1.00 67.00 A C -ATOM 9097 CG1 ILE B1532 -76.868 -3.173 155.149 1.00 69.29 A C -ATOM 9098 CG2 ILE B1532 -78.491 -1.319 155.621 1.00 67.34 A C -ATOM 9099 CD1 ILE B1532 -76.512 -2.615 153.790 1.00 76.56 A C -ATOM 9100 N SER B1533 -79.938 -2.396 158.723 1.00 78.66 A N -ATOM 9101 CA SER B1533 -81.205 -2.003 159.331 1.00 73.67 A C -ATOM 9102 C SER B1533 -81.787 -0.768 158.656 1.00 80.23 A C -ATOM 9103 O SER B1533 -83.009 -0.661 158.494 1.00 88.07 A O -ATOM 9104 CB SER B1533 -81.017 -1.758 160.826 1.00 77.00 A C -ATOM 9105 OG SER B1533 -82.215 -1.288 161.419 1.00 80.91 A O -ATOM 9106 N HIS B1534 -80.936 0.176 158.261 1.00 80.40 A N -ATOM 9107 CA HIS B1534 -81.405 1.376 157.580 1.00 84.61 A C -ATOM 9108 C HIS B1534 -81.989 0.995 156.224 1.00 87.32 A C -ATOM 9109 O HIS B1534 -81.278 0.473 155.359 1.00 88.36 A O -ATOM 9110 CB HIS B1534 -80.262 2.375 157.419 1.00 80.23 A C -ATOM 9111 CG HIS B1534 -80.718 3.774 157.141 1.00 79.79 A C -ATOM 9112 CD2 HIS B1534 -80.935 4.821 157.972 1.00 85.61 A C -ATOM 9113 ND1 HIS B1534 -81.010 4.224 155.872 1.00 77.06 A N -ATOM 9114 CE1 HIS B1534 -81.384 5.490 155.932 1.00 84.20 A C -ATOM 9115 NE2 HIS B1534 -81.349 5.876 157.195 1.00 86.39 A N -ATOM 9116 N THR B1535 -83.287 1.252 156.043 1.00 88.28 A N -ATOM 9117 CA THR B1535 -83.972 0.794 154.838 1.00 86.55 A C -ATOM 9118 C THR B1535 -83.466 1.519 153.596 1.00 86.11 A C -ATOM 9119 O THR B1535 -83.238 0.890 152.556 1.00 86.57 A O -ATOM 9120 CB THR B1535 -85.481 0.984 154.986 1.00 79.42 A C -ATOM 9121 CG2 THR B1535 -86.213 0.331 153.824 1.00 72.99 A C -ATOM 9122 OG1 THR B1535 -85.921 0.388 156.212 1.00 88.40 A O -ATOM 9123 N GLN B1536 -83.285 2.839 153.684 1.00 87.29 A N -ATOM 9124 CA GLN B1536 -82.834 3.603 152.525 1.00 90.64 A C -ATOM 9125 C GLN B1536 -81.447 3.168 152.068 1.00 83.28 A C -ATOM 9126 O GLN B1536 -81.117 3.290 150.883 1.00 77.83 A O -ATOM 9127 CB GLN B1536 -82.848 5.098 152.848 1.00 99.50 A C -ATOM 9128 CG GLN B1536 -84.180 5.597 153.389 1.00103.18 A C -ATOM 9129 CD GLN B1536 -84.098 7.008 153.939 1.00110.28 A C -ATOM 9130 NE2 GLN B1536 -84.142 7.993 153.049 1.00122.63 A N -ATOM 9131 OE1 GLN B1536 -84.000 7.210 155.149 1.00107.27 A O -ATOM 9132 N THR B1537 -80.626 2.657 152.987 1.00 89.45 A N -ATOM 9133 CA THR B1537 -79.316 2.136 152.613 1.00 86.25 A C -ATOM 9134 C THR B1537 -79.421 0.715 152.070 1.00 82.24 A C -ATOM 9135 O THR B1537 -78.719 0.358 151.116 1.00 78.33 A O -ATOM 9136 CB THR B1537 -78.370 2.183 153.817 1.00 80.32 A C -ATOM 9137 CG2 THR B1537 -77.066 1.456 153.516 1.00 69.19 A C -ATOM 9138 OG1 THR B1537 -78.081 3.548 154.146 1.00 83.98 A O -ATOM 9139 N ARG B1538 -80.304 -0.100 152.654 1.00 81.11 A N -ATOM 9140 CA ARG B1538 -80.431 -1.491 152.229 1.00 77.94 A C -ATOM 9141 C ARG B1538 -80.873 -1.591 150.774 1.00 79.97 A C -ATOM 9142 O ARG B1538 -80.437 -2.491 150.047 1.00 74.75 A O -ATOM 9143 CB ARG B1538 -81.412 -2.228 153.140 1.00 70.52 A C -ATOM 9144 CG ARG B1538 -81.394 -3.739 152.979 1.00 64.31 A C -ATOM 9145 CD ARG B1538 -82.384 -4.410 153.918 1.00 69.41 A C -ATOM 9146 NE ARG B1538 -82.990 -3.464 154.850 1.00 71.74 A N -ATOM 9147 CZ ARG B1538 -84.291 -3.195 154.904 1.00 74.65 A C -ATOM 9148 NH1 ARG B1538 -85.131 -3.806 154.080 1.00 71.71 A N -ATOM 9149 NH2 ARG B1538 -84.753 -2.318 155.784 1.00 80.36 A N -ATOM 9150 N LEU B1539 -81.738 -0.675 150.332 1.00 84.01 A N -ATOM 9151 CA LEU B1539 -82.179 -0.687 148.940 1.00 81.00 A C -ATOM 9152 C LEU B1539 -81.023 -0.395 147.992 1.00 84.75 A C -ATOM 9153 O LEU B1539 -80.891 -1.040 146.945 1.00 78.00 A O -ATOM 9154 CB LEU B1539 -83.306 0.326 148.738 1.00 69.91 A C -ATOM 9155 CG LEU B1539 -84.643 -0.009 149.398 1.00 59.73 A C -ATOM 9156 CD1 LEU B1539 -85.606 1.161 149.284 1.00 72.35 A C -ATOM 9157 CD2 LEU B1539 -85.233 -1.252 148.764 1.00 62.68 A C -ATOM 9158 N LEU B1540 -80.173 0.572 148.342 1.00 82.97 A N -ATOM 9159 CA LEU B1540 -79.046 0.908 147.480 1.00 72.29 A C -ATOM 9160 C LEU B1540 -77.979 -0.179 147.500 1.00 77.75 A C -ATOM 9161 O LEU B1540 -77.219 -0.315 146.535 1.00 92.68 A O -ATOM 9162 CB LEU B1540 -78.453 2.253 147.897 1.00 74.95 A C -ATOM 9163 CG LEU B1540 -79.406 3.445 147.774 1.00 76.06 A C -ATOM 9164 CD1 LEU B1540 -78.734 4.728 148.236 1.00 89.55 A C -ATOM 9165 CD2 LEU B1540 -79.916 3.583 146.347 1.00 96.54 A C -ATOM 9166 N SER B1541 -77.907 -0.959 148.579 1.00 81.89 A N -ATOM 9167 CA SER B1541 -76.997 -2.096 148.638 1.00 80.83 A C -ATOM 9168 C SER B1541 -77.494 -3.288 147.834 1.00 88.94 A C -ATOM 9169 O SER B1541 -76.753 -4.266 147.687 1.00 84.47 A O -ATOM 9170 CB SER B1541 -76.775 -2.526 150.089 1.00 86.93 A C -ATOM 9171 OG SER B1541 -77.976 -3.004 150.668 1.00 90.78 A O -ATOM 9172 N MET B1542 -78.724 -3.233 147.322 1.00 92.30 A N -ATOM 9173 CA MET B1542 -79.293 -4.320 146.539 1.00 86.03 A C -ATOM 9174 C MET B1542 -79.274 -4.058 145.041 1.00 88.68 A C -ATOM 9175 O MET B1542 -79.449 -5.003 144.265 1.00 92.08 A O -ATOM 9176 CB MET B1542 -80.738 -4.588 146.977 1.00 82.92 A C -ATOM 9177 CG MET B1542 -80.870 -5.189 148.365 1.00 86.69 A C -ATOM 9178 SD MET B1542 -82.542 -5.015 149.012 1.00 75.52 A S -ATOM 9179 CE MET B1542 -82.480 -6.105 150.430 1.00 86.23 A C -ATOM 9180 N ALA B1543 -79.059 -2.809 144.619 1.00 87.74 A N -ATOM 9181 CA ALA B1543 -79.081 -2.484 143.197 1.00 82.87 A C -ATOM 9182 C ALA B1543 -77.992 -3.207 142.417 1.00 89.25 A C -ATOM 9183 O ALA B1543 -78.096 -3.320 141.190 1.00 98.22 A O -ATOM 9184 CB ALA B1543 -78.946 -0.973 143.002 1.00 80.86 A C -ATOM 9185 N LYS B1544 -76.955 -3.698 143.092 1.00 83.55 A N -ATOM 9186 CA LYS B1544 -75.903 -4.455 142.426 1.00 86.38 A C -ATOM 9187 C LYS B1544 -76.193 -5.955 142.487 1.00 84.18 A C -ATOM 9188 O LYS B1544 -76.055 -6.638 141.464 1.00 86.64 A O -ATOM 9189 CB LYS B1544 -74.534 -4.130 143.032 1.00 85.79 A C -ATOM 9190 CG LYS B1544 -73.371 -4.287 142.066 1.00 80.81 A C -ATOM 9191 CD LYS B1544 -73.432 -3.248 140.957 1.00 96.78 A C -ATOM 9192 CE LYS B1544 -73.496 -1.837 141.522 1.00100.77 A C -ATOM 9193 NZ LYS B1544 -72.369 -1.555 142.454 1.00 93.72 A N -ATOM 9194 N PRO B1545 -76.588 -6.518 143.638 1.00 84.73 A N -ATOM 9195 CA PRO B1545 -77.017 -7.928 143.635 1.00 86.80 A C -ATOM 9196 C PRO B1545 -78.244 -8.194 142.781 1.00 83.97 A C -ATOM 9197 O PRO B1545 -78.438 -9.336 142.349 1.00 74.59 A O -ATOM 9198 CB PRO B1545 -77.295 -8.214 145.117 1.00 82.35 A C -ATOM 9199 CG PRO B1545 -76.432 -7.263 145.843 1.00 89.32 A C -ATOM 9200 CD PRO B1545 -76.451 -6.013 145.018 1.00 85.95 A C -ATOM 9201 N VAL B1546 -79.083 -7.186 142.531 1.00 85.28 A N -ATOM 9202 CA VAL B1546 -80.245 -7.385 141.668 1.00 79.12 A C -ATOM 9203 C VAL B1546 -79.801 -7.678 140.240 1.00 80.68 A C -ATOM 9204 O VAL B1546 -80.307 -8.602 139.592 1.00 81.86 A O -ATOM 9205 CB VAL B1546 -81.182 -6.165 141.734 1.00 74.40 A C -ATOM 9206 CG1 VAL B1546 -82.034 -6.073 140.478 1.00 77.89 A C -ATOM 9207 CG2 VAL B1546 -82.070 -6.251 142.965 1.00 77.39 A C -ATOM 9208 N TYR B1547 -78.842 -6.901 139.731 1.00 80.22 A N -ATOM 9209 CA TYR B1547 -78.306 -7.179 138.402 1.00 75.11 A C -ATOM 9210 C TYR B1547 -77.536 -8.492 138.385 1.00 72.83 A C -ATOM 9211 O TYR B1547 -77.649 -9.272 137.432 1.00 77.06 A O -ATOM 9212 CB TYR B1547 -77.411 -6.029 137.939 1.00 79.80 A C -ATOM 9213 CG TYR B1547 -76.718 -6.299 136.621 1.00 84.65 A C -ATOM 9214 CD1 TYR B1547 -77.375 -6.094 135.415 1.00 83.88 A C -ATOM 9215 CD2 TYR B1547 -75.409 -6.763 136.583 1.00 90.94 A C -ATOM 9216 CE1 TYR B1547 -76.749 -6.343 134.209 1.00 78.78 A C -ATOM 9217 CE2 TYR B1547 -74.774 -7.014 135.381 1.00 96.28 A C -ATOM 9218 CZ TYR B1547 -75.448 -6.801 134.197 1.00 92.09 A C -ATOM 9219 OH TYR B1547 -74.820 -7.049 132.998 1.00 98.50 A O -ATOM 9220 N HIS B1548 -76.748 -8.755 139.429 1.00 73.51 A N -ATOM 9221 CA HIS B1548 -75.976 -9.990 139.485 1.00 84.64 A C -ATOM 9222 C HIS B1548 -76.858 -11.217 139.675 1.00 82.77 A C -ATOM 9223 O HIS B1548 -76.392 -12.339 139.450 1.00 81.86 A O -ATOM 9224 CB HIS B1548 -74.936 -9.908 140.604 1.00 82.84 A C -ATOM 9225 CG HIS B1548 -73.874 -8.880 140.365 1.00 88.60 A C -ATOM 9226 CD2 HIS B1548 -73.352 -7.931 141.177 1.00 90.92 A C -ATOM 9227 ND1 HIS B1548 -73.216 -8.757 139.160 1.00 99.84 A N -ATOM 9228 CE1 HIS B1548 -72.337 -7.774 139.238 1.00 94.84 A C -ATOM 9229 NE2 HIS B1548 -72.400 -7.256 140.452 1.00 95.93 A N -ATOM 9230 N ALA B1549 -78.115 -11.031 140.081 1.00 81.64 A N -ATOM 9231 CA ALA B1549 -79.038 -12.157 140.170 1.00 83.93 A C -ATOM 9232 C ALA B1549 -79.648 -12.481 138.812 1.00 81.46 A C -ATOM 9233 O ALA B1549 -79.883 -13.653 138.498 1.00 82.92 A O -ATOM 9234 CB ALA B1549 -80.136 -11.862 141.192 1.00 71.42 A C -ATOM 9235 N ILE B1550 -79.911 -11.455 137.998 1.00 80.17 A N -ATOM 9236 CA ILE B1550 -80.458 -11.682 136.663 1.00 82.41 A C -ATOM 9237 C ILE B1550 -79.455 -12.434 135.799 1.00 83.84 A C -ATOM 9238 O ILE B1550 -79.811 -13.378 135.084 1.00 81.10 A O -ATOM 9239 CB ILE B1550 -80.868 -10.345 136.019 1.00 68.14 A C -ATOM 9240 CG1 ILE B1550 -82.002 -9.692 136.811 1.00 65.30 A C -ATOM 9241 CG2 ILE B1550 -81.275 -10.550 134.567 1.00 53.85 A C -ATOM 9242 CD1 ILE B1550 -82.454 -8.364 136.243 1.00 66.03 A C -ATOM 9243 N THR B1551 -78.183 -12.037 135.858 1.00 80.33 A N -ATOM 9244 CA THR B1551 -77.157 -12.648 135.023 1.00 77.00 A C -ATOM 9245 C THR B1551 -76.850 -14.090 135.409 1.00 86.16 A C -ATOM 9246 O THR B1551 -76.200 -14.793 134.627 1.00 91.13 A O -ATOM 9247 CB THR B1551 -75.870 -11.822 135.082 1.00 76.31 A C -ATOM 9248 CG2 THR B1551 -76.125 -10.406 134.586 1.00 77.42 A C -ATOM 9249 OG1 THR B1551 -75.395 -11.770 136.433 1.00 88.00 A O -ATOM 9250 N LYS B1552 -77.296 -14.548 136.576 1.00 88.13 A N -ATOM 9251 CA LYS B1552 -77.015 -15.901 137.043 1.00 91.80 A C -ATOM 9252 C LYS B1552 -78.205 -16.841 136.943 1.00 96.00 A C -ATOM 9253 O LYS B1552 -78.041 -17.986 136.517 1.00104.75 A O -ATOM 9254 CB LYS B1552 -76.524 -15.867 138.495 1.00100.84 A C -ATOM 9255 CG LYS B1552 -76.137 -17.230 139.050 1.00102.47 A C -ATOM 9256 CD LYS B1552 -75.509 -17.114 140.429 1.00 98.64 A C -ATOM 9257 CE LYS B1552 -75.032 -18.468 140.931 1.00 93.36 A C -ATOM 9258 NZ LYS B1552 -74.335 -18.363 142.242 1.00 92.83 A N -ATOM 9259 N HIS B1553 -79.402 -16.392 137.317 1.00 94.24 A N -ATOM 9260 CA HIS B1553 -80.567 -17.267 137.340 1.00 96.17 A C -ATOM 9261 C HIS B1553 -81.374 -17.226 136.050 1.00 89.16 A C -ATOM 9262 O HIS B1553 -82.002 -18.230 135.692 1.00 90.29 A O -ATOM 9263 CB HIS B1553 -81.473 -16.906 138.520 1.00 89.28 A C -ATOM 9264 CG HIS B1553 -80.917 -17.306 139.850 1.00 90.50 A C -ATOM 9265 CD2 HIS B1553 -80.925 -16.673 141.048 1.00 91.99 A C -ATOM 9266 ND1 HIS B1553 -80.246 -18.493 140.050 1.00 93.14 A N -ATOM 9267 CE1 HIS B1553 -79.869 -18.577 141.313 1.00105.14 A C -ATOM 9268 NE2 HIS B1553 -80.269 -17.486 141.940 1.00104.46 A N -ATOM 9269 N SER B1554 -81.377 -16.098 135.346 1.00 80.26 A N -ATOM 9270 CA SER B1554 -82.141 -15.955 134.105 1.00 81.69 A C -ATOM 9271 C SER B1554 -81.396 -15.017 133.170 1.00 86.87 A C -ATOM 9272 O SER B1554 -81.738 -13.835 133.037 1.00 83.03 A O -ATOM 9273 CB SER B1554 -83.553 -15.441 134.384 1.00 85.32 A C -ATOM 9274 OG SER B1554 -84.271 -15.243 133.180 1.00 87.47 A O -ATOM 9275 N PRO B1555 -80.357 -15.516 132.494 1.00 84.40 A N -ATOM 9276 CA PRO B1555 -79.569 -14.626 131.626 1.00 73.31 A C -ATOM 9277 C PRO B1555 -80.322 -14.178 130.388 1.00 77.96 A C -ATOM 9278 O PRO B1555 -80.219 -13.009 129.997 1.00 84.71 A O -ATOM 9279 CB PRO B1555 -78.340 -15.479 131.268 1.00 79.02 A C -ATOM 9280 CG PRO B1555 -78.361 -16.644 132.224 1.00 82.35 A C -ATOM 9281 CD PRO B1555 -79.800 -16.877 132.540 1.00 86.60 A C -ATOM 9282 N LYS B1556 -81.079 -15.076 129.755 1.00 81.93 A N -ATOM 9283 CA LYS B1556 -81.794 -14.759 128.528 1.00 83.81 A C -ATOM 9284 C LYS B1556 -83.309 -14.804 128.663 1.00 86.48 A C -ATOM 9285 O LYS B1556 -84.003 -14.352 127.746 1.00 92.53 A O -ATOM 9286 CB LYS B1556 -81.370 -15.713 127.400 1.00 92.69 A C -ATOM 9287 CG LYS B1556 -79.910 -15.587 126.998 1.00100.57 A C -ATOM 9288 CD LYS B1556 -79.649 -16.241 125.651 1.00120.28 A C -ATOM 9289 CE LYS B1556 -78.256 -15.911 125.140 1.00128.09 A C -ATOM 9290 NZ LYS B1556 -78.054 -16.379 123.740 1.00132.77 A N -ATOM 9291 N LYS B1557 -83.840 -15.324 129.763 1.00 86.05 A N -ATOM 9292 CA LYS B1557 -85.276 -15.446 129.950 1.00 79.21 A C -ATOM 9293 C LYS B1557 -85.820 -14.249 130.722 1.00 82.80 A C -ATOM 9294 O LYS B1557 -85.083 -13.580 131.453 1.00 77.14 A O -ATOM 9295 CB LYS B1557 -85.594 -16.751 130.677 1.00 76.67 A C -ATOM 9296 CG LYS B1557 -85.049 -17.984 129.971 1.00 80.51 A C -ATOM 9297 CD LYS B1557 -85.904 -19.212 130.239 1.00 90.38 A C -ATOM 9298 CE LYS B1557 -85.423 -20.404 129.425 1.00 90.63 A C -ATOM 9299 NZ LYS B1557 -86.362 -21.557 129.513 1.00 95.37 A N -ATOM 9300 N PRO B1558 -87.111 -13.944 130.567 1.00 81.75 A N -ATOM 9301 CA PRO B1558 -87.668 -12.732 131.180 1.00 77.78 A C -ATOM 9302 C PRO B1558 -87.550 -12.731 132.699 1.00 83.33 A C -ATOM 9303 O PRO B1558 -87.456 -13.775 133.349 1.00 81.81 A O -ATOM 9304 CB PRO B1558 -89.136 -12.757 130.737 1.00 82.05 A C -ATOM 9305 CG PRO B1558 -89.133 -13.555 129.482 1.00 83.51 A C -ATOM 9306 CD PRO B1558 -88.089 -14.610 129.687 1.00 84.09 A C -ATOM 9307 N VAL B1559 -87.560 -11.523 133.264 1.00 81.94 A N -ATOM 9308 CA VAL B1559 -87.352 -11.303 134.692 1.00 76.19 A C -ATOM 9309 C VAL B1559 -88.279 -10.189 135.164 1.00 79.03 A C -ATOM 9310 O VAL B1559 -88.443 -9.172 134.480 1.00 72.24 A O -ATOM 9311 CB VAL B1559 -85.879 -10.952 135.001 1.00 75.05 A C -ATOM 9312 CG1 VAL B1559 -85.731 -10.409 136.416 1.00 78.26 A C -ATOM 9313 CG2 VAL B1559 -84.984 -12.162 134.804 1.00 82.63 A C -ATOM 9314 N ILE B1560 -88.887 -10.381 136.335 1.00 84.36 A N -ATOM 9315 CA ILE B1560 -89.709 -9.367 136.988 1.00 86.49 A C -ATOM 9316 C ILE B1560 -89.043 -8.989 138.304 1.00 75.95 A C -ATOM 9317 O ILE B1560 -88.605 -9.866 139.057 1.00 72.64 A O -ATOM 9318 CB ILE B1560 -91.147 -9.863 137.228 1.00 78.49 A C -ATOM 9319 CG1 ILE B1560 -91.851 -10.139 135.901 1.00 75.58 A C -ATOM 9320 CG2 ILE B1560 -91.938 -8.846 138.036 1.00 80.67 A C -ATOM 9321 CD1 ILE B1560 -93.260 -10.657 136.064 1.00 83.87 A C -ATOM 9322 N VAL B1561 -88.968 -7.688 138.580 1.00 70.64 A N -ATOM 9323 CA VAL B1561 -88.388 -7.169 139.813 1.00 71.84 A C -ATOM 9324 C VAL B1561 -89.440 -6.325 140.520 1.00 81.21 A C -ATOM 9325 O VAL B1561 -90.006 -5.402 139.923 1.00 80.07 A O -ATOM 9326 CB VAL B1561 -87.115 -6.346 139.543 1.00 77.69 A C -ATOM 9327 CG1 VAL B1561 -86.648 -5.657 140.816 1.00 86.37 A C -ATOM 9328 CG2 VAL B1561 -86.016 -7.237 138.982 1.00 73.65 A C -ATOM 9329 N PHE B1562 -89.698 -6.641 141.789 1.00 78.67 A N -ATOM 9330 CA PHE B1562 -90.693 -5.941 142.599 1.00 74.15 A C -ATOM 9331 C PHE B1562 -89.973 -5.056 143.609 1.00 74.96 A C -ATOM 9332 O PHE B1562 -89.315 -5.560 144.524 1.00 82.29 A O -ATOM 9333 CB PHE B1562 -91.616 -6.929 143.308 1.00 77.35 A C -ATOM 9334 CG PHE B1562 -92.621 -7.581 142.405 1.00 77.77 A C -ATOM 9335 CD1 PHE B1562 -93.697 -6.862 141.913 1.00 78.26 A C -ATOM 9336 CD2 PHE B1562 -92.497 -8.916 142.057 1.00 80.81 A C -ATOM 9337 CE1 PHE B1562 -94.626 -7.460 141.083 1.00 81.67 A C -ATOM 9338 CE2 PHE B1562 -93.424 -9.520 141.230 1.00 79.39 A C -ATOM 9339 CZ PHE B1562 -94.490 -8.790 140.742 1.00 82.87 A C -ATOM 9340 N VAL B1563 -90.113 -3.743 143.450 1.00 77.39 A N -ATOM 9341 CA VAL B1563 -89.522 -2.776 144.373 1.00 73.09 A C -ATOM 9342 C VAL B1563 -90.630 -2.199 145.247 1.00 80.34 A C -ATOM 9343 O VAL B1563 -91.798 -2.187 144.831 1.00 86.39 A O -ATOM 9344 CB VAL B1563 -88.767 -1.674 143.613 1.00 70.39 A C -ATOM 9345 CG1 VAL B1563 -87.599 -2.269 142.844 1.00 75.03 A C -ATOM 9346 CG2 VAL B1563 -89.704 -0.938 142.675 1.00 80.61 A C -ATOM 9347 N PRO B1564 -90.324 -1.718 146.461 1.00 74.62 A N -ATOM 9348 CA PRO B1564 -91.389 -1.233 147.352 1.00 76.82 A C -ATOM 9349 C PRO B1564 -92.094 0.018 146.849 1.00 84.36 A C -ATOM 9350 O PRO B1564 -93.322 0.030 146.717 1.00 90.53 A O -ATOM 9351 CB PRO B1564 -90.647 -0.964 148.669 1.00 78.44 A C -ATOM 9352 CG PRO B1564 -89.220 -0.783 148.279 1.00 84.82 A C -ATOM 9353 CD PRO B1564 -89.005 -1.700 147.116 1.00 80.85 A C -ATOM 9354 N SER B1565 -91.338 1.075 146.572 1.00 80.11 A N -ATOM 9355 CA SER B1565 -91.904 2.348 146.153 1.00 86.34 A C -ATOM 9356 C SER B1565 -91.929 2.456 144.633 1.00 86.67 A C -ATOM 9357 O SER B1565 -91.248 1.714 143.920 1.00 86.83 A O -ATOM 9358 CB SER B1565 -91.109 3.513 146.749 1.00100.79 A C -ATOM 9359 OG SER B1565 -89.721 3.365 146.503 1.00 98.32 A O -ATOM 9360 N ARG B1566 -92.734 3.400 144.141 1.00 92.02 A N -ATOM 9361 CA ARG B1566 -92.810 3.637 142.705 1.00100.21 A C -ATOM 9362 C ARG B1566 -91.661 4.497 142.198 1.00 97.92 A C -ATOM 9363 O ARG B1566 -91.332 4.429 141.009 1.00 93.39 A O -ATOM 9364 CB ARG B1566 -94.144 4.291 142.338 1.00107.76 A C -ATOM 9365 CG ARG B1566 -94.250 5.760 142.697 1.00117.44 A C -ATOM 9366 CD ARG B1566 -95.073 6.517 141.663 1.00112.35 A C -ATOM 9367 NE ARG B1566 -94.258 6.974 140.541 1.00119.27 A N -ATOM 9368 CZ ARG B1566 -93.734 8.191 140.447 1.00121.30 A C -ATOM 9369 NH1 ARG B1566 -93.940 9.079 141.411 1.00120.07 A N -ATOM 9370 NH2 ARG B1566 -93.005 8.523 139.390 1.00118.36 A N -ATOM 9371 N LYS B1567 -91.050 5.307 143.065 1.00 97.36 A N -ATOM 9372 CA LYS B1567 -89.838 6.017 142.680 1.00101.80 A C -ATOM 9373 C LYS B1567 -88.667 5.065 142.483 1.00 97.47 A C -ATOM 9374 O LYS B1567 -87.714 5.410 141.777 1.00105.27 A O -ATOM 9375 CB LYS B1567 -89.485 7.074 143.728 1.00110.41 A C -ATOM 9376 CG LYS B1567 -90.322 8.340 143.639 1.00109.89 A C -ATOM 9377 CD LYS B1567 -90.074 9.070 142.329 1.00119.06 A C -ATOM 9378 CE LYS B1567 -90.815 10.396 142.283 1.00121.11 A C -ATOM 9379 NZ LYS B1567 -90.531 11.147 141.029 1.00112.59 A N -ATOM 9380 N GLN B1568 -88.722 3.877 143.089 1.00 86.50 A N -ATOM 9381 CA GLN B1568 -87.684 2.875 142.898 1.00 88.15 A C -ATOM 9382 C GLN B1568 -87.845 2.114 141.588 1.00 91.27 A C -ATOM 9383 O GLN B1568 -86.881 1.494 141.126 1.00 88.25 A O -ATOM 9384 CB GLN B1568 -87.682 1.895 144.075 1.00 87.24 A C -ATOM 9385 CG GLN B1568 -86.416 1.059 144.204 1.00 84.11 A C -ATOM 9386 CD GLN B1568 -85.207 1.880 144.606 1.00 90.56 A C -ATOM 9387 NE2 GLN B1568 -84.019 1.335 144.372 1.00 93.12 A N -ATOM 9388 OE1 GLN B1568 -85.338 2.990 145.122 1.00 93.06 A O -ATOM 9389 N THR B1569 -89.036 2.148 140.982 1.00 95.11 A N -ATOM 9390 CA THR B1569 -89.224 1.506 139.684 1.00 94.63 A C -ATOM 9391 C THR B1569 -88.303 2.114 138.634 1.00 89.48 A C -ATOM 9392 O THR B1569 -87.711 1.393 137.823 1.00 89.34 A O -ATOM 9393 CB THR B1569 -90.683 1.620 139.238 1.00 88.39 A C -ATOM 9394 CG2 THR B1569 -91.576 0.731 140.088 1.00 83.44 A C -ATOM 9395 OG1 THR B1569 -91.117 2.980 139.355 1.00 96.04 A O -ATOM 9396 N ARG B1570 -88.169 3.443 138.635 1.00 87.32 A N -ATOM 9397 CA ARG B1570 -87.234 4.089 137.720 1.00 86.50 A C -ATOM 9398 C ARG B1570 -85.791 3.826 138.132 1.00 92.38 A C -ATOM 9399 O ARG B1570 -84.945 3.517 137.285 1.00 83.54 A O -ATOM 9400 CB ARG B1570 -87.502 5.593 137.667 1.00 88.16 A C -ATOM 9401 CG ARG B1570 -88.950 5.975 137.415 1.00 97.28 A C -ATOM 9402 CD ARG B1570 -89.148 7.474 137.587 1.00111.66 A C -ATOM 9403 NE ARG B1570 -90.551 7.864 137.487 1.00114.95 A N -ATOM 9404 CZ ARG B1570 -91.123 8.316 136.376 1.00118.58 A C -ATOM 9405 NH1 ARG B1570 -92.407 8.649 136.377 1.00116.87 A N -ATOM 9406 NH2 ARG B1570 -90.412 8.437 135.263 1.00111.04 A N -ATOM 9407 N LEU B1571 -85.495 3.940 139.429 1.00 90.40 A N -ATOM 9408 CA LEU B1571 -84.119 3.803 139.898 1.00 86.40 A C -ATOM 9409 C LEU B1571 -83.582 2.401 139.640 1.00 85.13 A C -ATOM 9410 O LEU B1571 -82.482 2.236 139.099 1.00 80.81 A O -ATOM 9411 CB LEU B1571 -84.037 4.145 141.386 1.00 91.54 A C -ATOM 9412 CG LEU B1571 -84.460 5.559 141.787 1.00 96.42 A C -ATOM 9413 CD1 LEU B1571 -84.097 5.836 143.238 1.00101.16 A C -ATOM 9414 CD2 LEU B1571 -83.829 6.593 140.865 1.00106.08 A C -ATOM 9415 N THR B1572 -84.345 1.375 140.026 1.00 84.12 A N -ATOM 9416 CA THR B1572 -83.901 0.004 139.797 1.00 80.38 A C -ATOM 9417 C THR B1572 -83.786 -0.302 138.309 1.00 77.73 A C -ATOM 9418 O THR B1572 -82.894 -1.053 137.898 1.00 75.86 A O -ATOM 9419 CB THR B1572 -84.857 -0.978 140.477 1.00 83.21 A C -ATOM 9420 CG2 THR B1572 -84.376 -2.412 140.301 1.00 85.18 A C -ATOM 9421 OG1 THR B1572 -84.927 -0.681 141.877 1.00 96.04 A O -ATOM 9422 N ALA B1573 -84.660 0.280 137.487 1.00 80.06 A N -ATOM 9423 CA ALA B1573 -84.565 0.077 136.045 1.00 81.80 A C -ATOM 9424 C ALA B1573 -83.308 0.729 135.482 1.00 80.80 A C -ATOM 9425 O ALA B1573 -82.545 0.095 134.745 1.00 75.17 A O -ATOM 9426 CB ALA B1573 -85.813 0.622 135.352 1.00 83.86 A C -ATOM 9427 N ILE B1574 -83.076 2.000 135.822 1.00 80.18 A N -ATOM 9428 CA ILE B1574 -81.889 2.693 135.331 1.00 72.10 A C -ATOM 9429 C ILE B1574 -80.622 2.062 135.894 1.00 81.49 A C -ATOM 9430 O ILE B1574 -79.595 1.997 135.206 1.00 93.51 A O -ATOM 9431 CB ILE B1574 -81.978 4.196 135.660 1.00 68.11 A C -ATOM 9432 CG1 ILE B1574 -83.192 4.820 134.969 1.00 70.42 A C -ATOM 9433 CG2 ILE B1574 -80.708 4.920 135.240 1.00 71.08 A C -ATOM 9434 CD1 ILE B1574 -83.382 6.289 135.273 1.00 69.15 A C -ATOM 9435 N ASP B1575 -80.666 1.579 137.139 1.00 88.51 A N -ATOM 9436 CA ASP B1575 -79.514 0.875 137.694 1.00 89.41 A C -ATOM 9437 C ASP B1575 -79.206 -0.385 136.897 1.00 88.59 A C -ATOM 9438 O ASP B1575 -78.036 -0.711 136.663 1.00 87.63 A O -ATOM 9439 CB ASP B1575 -79.759 0.532 139.164 1.00 89.14 A C -ATOM 9440 CG ASP B1575 -79.322 1.641 140.101 1.00102.65 A C -ATOM 9441 OD1 ASP B1575 -78.350 2.351 139.769 1.00112.72 A O -ATOM 9442 OD2 ASP B1575 -79.950 1.801 141.169 1.00108.40 A O -ATOM 9443 N ILE B1576 -80.244 -1.107 136.468 1.00 86.64 A N -ATOM 9444 CA ILE B1576 -80.033 -2.275 135.620 1.00 80.60 A C -ATOM 9445 C ILE B1576 -79.469 -1.854 134.268 1.00 86.76 A C -ATOM 9446 O ILE B1576 -78.613 -2.541 133.698 1.00 92.32 A O -ATOM 9447 CB ILE B1576 -81.343 -3.073 135.474 1.00 74.78 A C -ATOM 9448 CG1 ILE B1576 -81.709 -3.741 136.801 1.00 80.27 A C -ATOM 9449 CG2 ILE B1576 -81.223 -4.119 134.379 1.00 66.80 A C -ATOM 9450 CD1 ILE B1576 -83.016 -4.501 136.763 1.00 74.34 A C -ATOM 9451 N LEU B1577 -79.925 -0.715 133.743 1.00 88.65 A N -ATOM 9452 CA LEU B1577 -79.384 -0.192 132.491 1.00 78.02 A C -ATOM 9453 C LEU B1577 -77.890 0.080 132.609 1.00 88.93 A C -ATOM 9454 O LEU B1577 -77.082 -0.454 131.840 1.00 92.66 A O -ATOM 9455 CB LEU B1577 -80.124 1.087 132.096 1.00 74.62 A C -ATOM 9456 CG LEU B1577 -81.198 1.002 131.013 1.00 80.94 A C -ATOM 9457 CD1 LEU B1577 -82.356 0.136 131.469 1.00 96.05 A C -ATOM 9458 CD2 LEU B1577 -81.678 2.394 130.633 1.00 83.70 A C -ATOM 9459 N THR B1578 -77.506 0.918 133.574 1.00 86.33 A N -ATOM 9460 CA THR B1578 -76.112 1.329 133.696 1.00 87.89 A C -ATOM 9461 C THR B1578 -75.211 0.149 134.039 1.00 90.53 A C -ATOM 9462 O THR B1578 -74.108 0.023 133.494 1.00 96.09 A O -ATOM 9463 CB THR B1578 -75.985 2.427 134.751 1.00 96.80 A C -ATOM 9464 CG2 THR B1578 -76.890 3.601 134.404 1.00 80.27 A C -ATOM 9465 OG1 THR B1578 -76.362 1.906 136.032 1.00 95.59 A O -ATOM 9466 N THR B1579 -75.662 -0.727 134.939 1.00 86.45 A N -ATOM 9467 CA THR B1579 -74.872 -1.903 135.285 1.00 88.61 A C -ATOM 9468 C THR B1579 -74.786 -2.895 134.132 1.00 88.33 A C -ATOM 9469 O THR B1579 -73.856 -3.708 134.097 1.00 95.14 A O -ATOM 9470 CB THR B1579 -75.460 -2.590 136.522 1.00 88.05 A C -ATOM 9471 CG2 THR B1579 -74.395 -3.409 137.235 1.00 92.68 A C -ATOM 9472 OG1 THR B1579 -75.961 -1.598 137.426 1.00 90.93 A O -ATOM 9473 N CYS B1580 -75.728 -2.842 133.188 1.00 86.45 A N -ATOM 9474 CA CYS B1580 -75.688 -3.738 132.037 1.00 91.16 A C -ATOM 9475 C CYS B1580 -74.621 -3.306 131.039 1.00 96.83 A C -ATOM 9476 O CYS B1580 -73.808 -4.124 130.595 1.00103.85 A O -ATOM 9477 CB CYS B1580 -77.061 -3.788 131.367 1.00 99.33 A C -ATOM 9478 SG CYS B1580 -77.236 -5.061 130.109 1.00109.80 A S -ATOM 9479 N ALA B1581 -74.614 -2.023 130.669 1.00 94.98 A N -ATOM 9480 CA ALA B1581 -73.563 -1.504 129.803 1.00101.07 A C -ATOM 9481 C ALA B1581 -72.212 -1.472 130.502 1.00107.22 A C -ATOM 9482 O ALA B1581 -71.180 -1.374 129.829 1.00109.36 A O -ATOM 9483 CB ALA B1581 -73.929 -0.104 129.308 1.00100.26 A C -ATOM 9484 N CYS B1582 -72.198 -1.550 131.834 1.00106.68 A N -ATOM 9485 CA CYS B1582 -70.940 -1.597 132.568 1.00 90.71 A C -ATOM 9486 C CYS B1582 -70.199 -2.904 132.321 1.00 96.18 A C -ATOM 9487 O CYS B1582 -68.963 -2.929 132.334 1.00109.76 A O -ATOM 9488 CB CYS B1582 -71.206 -1.408 134.061 1.00 96.67 A C -ATOM 9489 SG CYS B1582 -69.742 -1.078 135.069 1.00105.14 A S -ATOM 9490 N ASP B1583 -70.932 -3.994 132.091 1.00 96.53 A N -ATOM 9491 CA ASP B1583 -70.358 -5.298 131.792 1.00108.39 A C -ATOM 9492 C ASP B1583 -69.949 -5.441 130.327 1.00119.39 A C -ATOM 9493 O ASP B1583 -69.732 -6.568 129.864 1.00119.48 A O -ATOM 9494 CB ASP B1583 -71.352 -6.400 132.171 1.00108.19 A C -ATOM 9495 CG ASP B1583 -70.679 -7.732 132.446 1.00122.32 A C -ATOM 9496 OD1 ASP B1583 -69.432 -7.790 132.406 1.00138.48 A O -ATOM 9497 OD2 ASP B1583 -71.399 -8.721 132.699 1.00107.81 A O -ATOM 9498 N ILE B1584 -69.837 -4.324 129.601 1.00119.62 A N -ATOM 9499 CA ILE B1584 -69.563 -4.307 128.165 1.00124.50 A C -ATOM 9500 C ILE B1584 -70.591 -5.184 127.458 1.00121.87 A C -ATOM 9501 O ILE B1584 -70.296 -5.819 126.438 1.00120.69 A O -ATOM 9502 CB ILE B1584 -68.121 -4.755 127.852 1.00126.82 A C -ATOM 9503 CG1 ILE B1584 -67.158 -4.267 128.937 1.00119.07 A C -ATOM 9504 CG2 ILE B1584 -67.668 -4.205 126.506 1.00119.60 A C -ATOM 9505 CD1 ILE B1584 -65.728 -4.716 128.729 1.00106.18 A C -ATOM 9506 N GLN B1585 -71.807 -5.222 127.999 1.00112.79 A N -ATOM 9507 CA GLN B1585 -72.879 -6.037 127.445 1.00120.12 A C -ATOM 9508 C GLN B1585 -74.098 -5.171 127.160 1.00126.63 A C -ATOM 9509 O GLN B1585 -75.171 -5.390 127.730 1.00116.94 A O -ATOM 9510 CB GLN B1585 -73.240 -7.172 128.406 1.00113.18 A C -ATOM 9511 CG GLN B1585 -72.217 -8.295 128.462 1.00109.70 A C -ATOM 9512 CD GLN B1585 -72.476 -9.369 127.425 1.00109.71 A C -ATOM 9513 NE2 GLN B1585 -71.416 -9.827 126.769 1.00104.97 A N -ATOM 9514 OE1 GLN B1585 -73.617 -9.784 127.216 1.00101.31 A O -ATOM 9515 N ARG B1586 -73.940 -4.186 126.281 1.00137.16 A N -ATOM 9516 CA ARG B1586 -75.018 -3.245 126.011 1.00136.07 A C -ATOM 9517 C ARG B1586 -76.107 -3.906 125.176 1.00137.25 A C -ATOM 9518 O ARG B1586 -75.820 -4.590 124.188 1.00134.60 A O -ATOM 9519 CB ARG B1586 -74.472 -2.010 125.295 1.00134.16 A C -ATOM 9520 CG ARG B1586 -75.434 -0.835 125.261 1.00134.93 A C -ATOM 9521 CD ARG B1586 -74.751 0.418 124.737 1.00136.32 A C -ATOM 9522 NE ARG B1586 -75.589 1.603 124.886 1.00138.22 A N -ATOM 9523 CZ ARG B1586 -76.382 2.083 123.933 1.00137.41 A C -ATOM 9524 NH1 ARG B1586 -76.447 1.478 122.754 1.00135.24 A N -ATOM 9525 NH2 ARG B1586 -77.110 3.168 124.157 1.00129.71 A N -ATOM 9526 N GLN B1587 -77.360 -3.705 125.588 1.00133.96 A N -ATOM 9527 CA GLN B1587 -78.536 -4.198 124.867 1.00134.74 A C -ATOM 9528 C GLN B1587 -78.535 -5.723 124.754 1.00129.56 A C -ATOM 9529 O GLN B1587 -78.737 -6.290 123.679 1.00135.94 A O -ATOM 9530 CB GLN B1587 -78.650 -3.547 123.486 1.00136.16 A C -ATOM 9531 CG GLN B1587 -79.313 -2.179 123.496 1.00129.49 A C -ATOM 9532 CD GLN B1587 -79.577 -1.651 122.100 1.00126.40 A C -ATOM 9533 NE2 GLN B1587 -80.366 -0.586 122.011 1.00120.17 A N -ATOM 9534 OE1 GLN B1587 -79.081 -2.195 121.114 1.00121.32 A O -ATOM 9535 N ARG B1588 -78.303 -6.392 125.884 1.00117.94 A N -ATOM 9536 CA ARG B1588 -78.523 -7.828 125.974 1.00111.03 A C -ATOM 9537 C ARG B1588 -79.878 -8.171 126.577 1.00 95.14 A C -ATOM 9538 O ARG B1588 -80.268 -9.343 126.562 1.00 91.90 A O -ATOM 9539 CB ARG B1588 -77.413 -8.501 126.792 1.00108.79 A C -ATOM 9540 CG ARG B1588 -77.201 -7.905 128.166 1.00108.46 A C -ATOM 9541 CD ARG B1588 -76.370 -8.821 129.049 1.00107.95 A C -ATOM 9542 NE ARG B1588 -77.163 -9.909 129.614 1.00114.26 A N -ATOM 9543 CZ ARG B1588 -76.687 -10.821 130.455 1.00107.92 A C -ATOM 9544 NH1 ARG B1588 -77.481 -11.776 130.920 1.00 89.97 A N -ATOM 9545 NH2 ARG B1588 -75.416 -10.780 130.831 1.00106.23 A N -ATOM 9546 N PHE B1589 -80.594 -7.182 127.110 1.00 94.22 A N -ATOM 9547 CA PHE B1589 -81.968 -7.360 127.554 1.00 93.06 A C -ATOM 9548 C PHE B1589 -82.981 -6.964 126.489 1.00 89.28 A C -ATOM 9549 O PHE B1589 -84.169 -7.268 126.641 1.00 89.77 A O -ATOM 9550 CB PHE B1589 -82.221 -6.552 128.831 1.00 88.40 A C -ATOM 9551 CG PHE B1589 -81.463 -7.057 130.026 1.00 86.15 A C -ATOM 9552 CD1 PHE B1589 -81.207 -8.410 130.179 1.00 84.41 A C -ATOM 9553 CD2 PHE B1589 -81.002 -6.179 130.993 1.00 75.93 A C -ATOM 9554 CE1 PHE B1589 -80.508 -8.878 131.275 1.00 81.02 A C -ATOM 9555 CE2 PHE B1589 -80.301 -6.642 132.091 1.00 72.24 A C -ATOM 9556 CZ PHE B1589 -80.055 -7.993 132.232 1.00 73.43 A C -ATOM 9557 N LEU B1590 -82.541 -6.293 125.427 1.00 99.07 A N -ATOM 9558 CA LEU B1590 -83.398 -5.965 124.294 1.00 92.89 A C -ATOM 9559 C LEU B1590 -83.243 -7.065 123.251 1.00 89.03 A C -ATOM 9560 O LEU B1590 -82.193 -7.179 122.610 1.00101.88 A O -ATOM 9561 CB LEU B1590 -83.034 -4.601 123.713 1.00 83.92 A C -ATOM 9562 CG LEU B1590 -83.897 -4.128 122.542 1.00 77.22 A C -ATOM 9563 CD1 LEU B1590 -85.322 -3.877 123.005 1.00 87.67 A C -ATOM 9564 CD2 LEU B1590 -83.308 -2.884 121.896 1.00 92.86 A C -ATOM 9565 N HIS B1591 -84.283 -7.877 123.085 1.00 80.78 A N -ATOM 9566 CA HIS B1591 -84.249 -9.001 122.163 1.00 86.21 A C -ATOM 9567 C HIS B1591 -84.856 -8.665 120.808 1.00 87.08 A C -ATOM 9568 O HIS B1591 -85.070 -9.566 119.992 1.00102.06 A O -ATOM 9569 CB HIS B1591 -84.957 -10.205 122.785 1.00 94.88 A C -ATOM 9570 CG HIS B1591 -84.268 -10.735 124.003 1.00 95.64 A C -ATOM 9571 CD2 HIS B1591 -84.580 -10.636 125.317 1.00 89.39 A C -ATOM 9572 ND1 HIS B1591 -83.094 -11.454 123.941 1.00105.54 A N -ATOM 9573 CE1 HIS B1591 -82.715 -11.781 125.164 1.00 94.76 A C -ATOM 9574 NE2 HIS B1591 -83.600 -11.297 126.017 1.00 95.32 A N -ATOM 9575 N CYS B1592 -85.143 -7.390 120.553 1.00 76.56 A N -ATOM 9576 CA CYS B1592 -85.553 -6.945 119.227 1.00 74.70 A C -ATOM 9577 C CYS B1592 -84.649 -5.810 118.775 1.00 81.31 A C -ATOM 9578 O CYS B1592 -83.603 -5.574 119.385 1.00 85.37 A O -ATOM 9579 CB CYS B1592 -87.016 -6.501 119.226 1.00 85.30 A C -ATOM 9580 SG CYS B1592 -87.365 -5.057 120.257 1.00 73.67 A S -ATOM 9581 N THR B1593 -85.030 -5.106 117.716 1.00 86.20 A N -ATOM 9582 CA THR B1593 -84.276 -3.959 117.240 1.00 89.39 A C -ATOM 9583 C THR B1593 -85.018 -2.675 117.587 1.00 89.17 A C -ATOM 9584 O THR B1593 -86.247 -2.660 117.696 1.00 88.66 A O -ATOM 9585 CB THR B1593 -84.037 -4.038 115.728 1.00 87.99 A C -ATOM 9586 CG2 THR B1593 -83.326 -5.334 115.372 1.00 81.75 A C -ATOM 9587 OG1 THR B1593 -85.291 -3.985 115.036 1.00 88.45 A O -ATOM 9588 N GLU B1594 -84.254 -1.592 117.757 1.00 76.77 A N -ATOM 9589 CA GLU B1594 -84.854 -0.321 118.149 1.00 76.27 A C -ATOM 9590 C GLU B1594 -85.835 0.189 117.103 1.00 84.06 A C -ATOM 9591 O GLU B1594 -86.799 0.882 117.446 1.00 79.92 A O -ATOM 9592 CB GLU B1594 -83.764 0.718 118.411 1.00 72.72 A C -ATOM 9593 CG GLU B1594 -82.762 0.309 119.477 1.00 91.52 A C -ATOM 9594 CD GLU B1594 -81.895 1.463 119.938 1.00106.25 A C -ATOM 9595 OE1 GLU B1594 -82.320 2.627 119.779 1.00112.87 A O -ATOM 9596 OE2 GLU B1594 -80.789 1.207 120.458 1.00114.85 A O -ATOM 9597 N LYS B1595 -85.612 -0.144 115.829 1.00 88.08 A N -ATOM 9598 CA LYS B1595 -86.545 0.265 114.785 1.00 87.18 A C -ATOM 9599 C LYS B1595 -87.926 -0.342 114.995 1.00 83.01 A C -ATOM 9600 O LYS B1595 -88.935 0.275 114.636 1.00 91.51 A O -ATOM 9601 CB LYS B1595 -86.001 -0.124 113.410 1.00 95.93 A C -ATOM 9602 CG LYS B1595 -85.533 1.056 112.578 1.00 95.33 A C -ATOM 9603 CD LYS B1595 -86.646 2.076 112.415 1.00 97.89 A C -ATOM 9604 CE LYS B1595 -86.154 3.326 111.709 1.00100.81 A C -ATOM 9605 NZ LYS B1595 -85.820 3.068 110.285 1.00108.58 A N -ATOM 9606 N ASP B1596 -87.993 -1.541 115.575 1.00 77.44 A N -ATOM 9607 CA ASP B1596 -89.276 -2.186 115.821 1.00 79.70 A C -ATOM 9608 C ASP B1596 -90.039 -1.563 116.981 1.00 80.90 A C -ATOM 9609 O ASP B1596 -91.224 -1.869 117.153 1.00 85.89 A O -ATOM 9610 CB ASP B1596 -89.072 -3.679 116.087 1.00 87.54 A C -ATOM 9611 CG ASP B1596 -88.300 -4.368 114.981 1.00 93.54 A C -ATOM 9612 OD1 ASP B1596 -87.720 -3.662 114.130 1.00 91.81 A O -ATOM 9613 OD2 ASP B1596 -88.271 -5.617 114.964 1.00 92.33 A O -ATOM 9614 N LEU B1597 -89.400 -0.700 117.775 1.00 78.59 A N -ATOM 9615 CA LEU B1597 -90.037 -0.098 118.937 1.00 77.42 A C -ATOM 9616 C LEU B1597 -90.444 1.354 118.740 1.00 83.25 A C -ATOM 9617 O LEU B1597 -91.346 1.820 119.442 1.00 90.50 A O -ATOM 9618 CB LEU B1597 -89.109 -0.183 120.158 1.00 72.25 A C -ATOM 9619 CG LEU B1597 -88.735 -1.584 120.642 1.00 71.31 A C -ATOM 9620 CD1 LEU B1597 -87.898 -1.502 121.907 1.00 71.76 A C -ATOM 9621 CD2 LEU B1597 -89.979 -2.431 120.866 1.00 71.41 A C -ATOM 9622 N ILE B1598 -89.812 2.071 117.814 1.00 79.83 A N -ATOM 9623 CA ILE B1598 -90.065 3.494 117.584 1.00 81.01 A C -ATOM 9624 C ILE B1598 -91.549 3.776 117.354 1.00 89.98 A C -ATOM 9625 O ILE B1598 -92.069 4.750 117.919 1.00 97.19 A O -ATOM 9626 CB ILE B1598 -89.212 4.019 116.417 1.00 91.93 A C -ATOM 9627 CG1 ILE B1598 -87.727 3.815 116.719 1.00 93.07 A C -ATOM 9628 CG2 ILE B1598 -89.502 5.490 116.156 1.00 99.03 A C -ATOM 9629 CD1 ILE B1598 -86.826 4.014 115.526 1.00 95.31 A C -ATOM 9630 N PRO B1599 -92.277 2.987 116.547 1.00 81.58 A N -ATOM 9631 CA PRO B1599 -93.725 3.241 116.434 1.00 84.25 A C -ATOM 9632 C PRO B1599 -94.468 3.106 117.752 1.00 91.39 A C -ATOM 9633 O PRO B1599 -95.347 3.924 118.049 1.00 94.20 A O -ATOM 9634 CB PRO B1599 -94.184 2.193 115.411 1.00 76.89 A C -ATOM 9635 CG PRO B1599 -92.978 1.905 114.607 1.00 79.47 A C -ATOM 9636 CD PRO B1599 -91.840 1.964 115.577 1.00 78.50 A C -ATOM 9637 N TYR B1600 -94.137 2.094 118.557 1.00 89.08 A N -ATOM 9638 CA TYR B1600 -94.831 1.898 119.826 1.00 86.45 A C -ATOM 9639 C TYR B1600 -94.429 2.956 120.846 1.00 91.68 A C -ATOM 9640 O TYR B1600 -95.284 3.529 121.532 1.00 90.53 A O -ATOM 9641 CB TYR B1600 -94.552 0.497 120.368 1.00 81.12 A C -ATOM 9642 CG TYR B1600 -95.384 -0.588 119.726 1.00 86.03 A C -ATOM 9643 CD1 TYR B1600 -96.569 -0.285 119.069 1.00 85.94 A C -ATOM 9644 CD2 TYR B1600 -94.986 -1.917 119.780 1.00 95.97 A C -ATOM 9645 CE1 TYR B1600 -97.334 -1.276 118.482 1.00 87.80 A C -ATOM 9646 CE2 TYR B1600 -95.742 -2.913 119.197 1.00 90.45 A C -ATOM 9647 CZ TYR B1600 -96.915 -2.588 118.550 1.00 84.73 A C -ATOM 9648 OH TYR B1600 -97.671 -3.580 117.968 1.00 87.68 A O -ATOM 9649 N LEU B1601 -93.128 3.229 120.962 1.00 87.75 A N -ATOM 9650 CA LEU B1601 -92.646 4.194 121.942 1.00 88.04 A C -ATOM 9651 C LEU B1601 -93.040 5.627 121.608 1.00 95.53 A C -ATOM 9652 O LEU B1601 -92.893 6.505 122.465 1.00 97.17 A O -ATOM 9653 CB LEU B1601 -91.124 4.093 122.074 1.00 92.05 A C -ATOM 9654 CG LEU B1601 -90.563 2.707 122.400 1.00 83.29 A C -ATOM 9655 CD1 LEU B1601 -89.060 2.768 122.623 1.00 79.70 A C -ATOM 9656 CD2 LEU B1601 -91.265 2.105 123.606 1.00 82.89 A C -ATOM 9657 N GLU B1602 -93.531 5.885 120.393 1.00 99.61 A N -ATOM 9658 CA GLU B1602 -93.977 7.231 120.049 1.00100.60 A C -ATOM 9659 C GLU B1602 -95.216 7.633 120.837 1.00 97.87 A C -ATOM 9660 O GLU B1602 -95.382 8.812 121.171 1.00 97.26 A O -ATOM 9661 CB GLU B1602 -94.254 7.328 118.549 1.00 91.57 A C -ATOM 9662 CG GLU B1602 -93.172 8.041 117.761 1.00 93.59 A C -ATOM 9663 CD GLU B1602 -93.561 8.259 116.314 1.00101.12 A C -ATOM 9664 OE1 GLU B1602 -94.533 7.619 115.857 1.00 99.44 A O -ATOM 9665 OE2 GLU B1602 -92.900 9.071 115.633 1.00104.52 A O -ATOM 9666 N LYS B1603 -96.092 6.677 121.143 1.00 97.87 A N -ATOM 9667 CA LYS B1603 -97.306 6.956 121.897 1.00106.48 A C -ATOM 9668 C LYS B1603 -97.063 7.071 123.396 1.00110.21 A C -ATOM 9669 O LYS B1603 -98.024 7.269 124.148 1.00118.18 A O -ATOM 9670 CB LYS B1603 -98.352 5.871 121.627 1.00110.18 A C -ATOM 9671 CG LYS B1603 -98.707 5.706 120.157 1.00116.30 A C -ATOM 9672 CD LYS B1603 -99.312 6.981 119.589 1.00117.55 A C -ATOM 9673 CE LYS B1603 -99.523 6.871 118.088 1.00102.58 A C -ATOM 9674 NZ LYS B1603 -100.361 5.693 117.729 1.00 98.15 A N -ATOM 9675 N LEU B1604 -95.817 6.953 123.847 1.00106.32 A N -ATOM 9676 CA LEU B1604 -95.492 7.078 125.260 1.00101.66 A C -ATOM 9677 C LEU B1604 -95.173 8.526 125.605 1.00104.65 A C -ATOM 9678 O LEU B1604 -94.572 9.251 124.807 1.00102.55 A O -ATOM 9679 CB LEU B1604 -94.306 6.183 125.625 1.00 97.50 A C -ATOM 9680 CG LEU B1604 -94.588 4.684 125.729 1.00 89.99 A C -ATOM 9681 CD1 LEU B1604 -93.324 3.927 126.099 1.00 84.08 A C -ATOM 9682 CD2 LEU B1604 -95.690 4.420 126.742 1.00 98.75 A C -ATOM 9683 N SER B1605 -95.582 8.941 126.802 1.00104.91 A N -ATOM 9684 CA SER B1605 -95.314 10.287 127.289 1.00104.95 A C -ATOM 9685 C SER B1605 -94.149 10.349 128.264 1.00105.12 A C -ATOM 9686 O SER B1605 -93.423 11.349 128.281 1.00105.63 A O -ATOM 9687 CB SER B1605 -96.563 10.867 127.960 1.00107.41 A C -ATOM 9688 OG SER B1605 -97.027 10.017 128.994 1.00116.30 A O -ATOM 9689 N ASP B1606 -93.954 9.310 129.074 1.00109.65 A N -ATOM 9690 CA ASP B1606 -92.839 9.269 130.014 1.00113.08 A C -ATOM 9691 C ASP B1606 -91.536 9.139 129.235 1.00100.99 A C -ATOM 9692 O ASP B1606 -91.268 8.097 128.627 1.00 96.60 A O -ATOM 9693 CB ASP B1606 -93.016 8.110 130.990 1.00107.45 A C -ATOM 9694 CG ASP B1606 -92.228 8.300 132.275 1.00110.27 A C -ATOM 9695 OD1 ASP B1606 -91.190 8.995 132.246 1.00109.56 A O -ATOM 9696 OD2 ASP B1606 -92.650 7.753 133.316 1.00106.43 A O -ATOM 9697 N SER B1607 -90.724 10.199 129.249 1.00 93.12 A N -ATOM 9698 CA SER B1607 -89.483 10.197 128.481 1.00102.54 A C -ATOM 9699 C SER B1607 -88.499 9.154 128.995 1.00100.30 A C -ATOM 9700 O SER B1607 -87.700 8.623 128.215 1.00 97.08 A O -ATOM 9701 CB SER B1607 -88.847 11.587 128.513 1.00113.94 A C -ATOM 9702 OG SER B1607 -89.773 12.580 128.108 1.00115.58 A O -ATOM 9703 N THR B1608 -88.541 8.845 130.293 1.00100.83 A N -ATOM 9704 CA THR B1608 -87.623 7.853 130.843 1.00 93.65 A C -ATOM 9705 C THR B1608 -88.010 6.443 130.411 1.00 90.34 A C -ATOM 9706 O THR B1608 -87.138 5.625 130.093 1.00 89.83 A O -ATOM 9707 CB THR B1608 -87.587 7.959 132.368 1.00 91.14 A C -ATOM 9708 CG2 THR B1608 -86.519 7.040 132.942 1.00 90.51 A C -ATOM 9709 OG1 THR B1608 -87.294 9.310 132.746 1.00 93.12 A O -ATOM 9710 N LEU B1609 -89.311 6.139 130.395 1.00 86.20 A N -ATOM 9711 CA LEU B1609 -89.755 4.836 129.911 1.00 83.88 A C -ATOM 9712 C LEU B1609 -89.404 4.637 128.444 1.00 93.61 A C -ATOM 9713 O LEU B1609 -89.081 3.519 128.028 1.00 87.02 A O -ATOM 9714 CB LEU B1609 -91.261 4.675 130.119 1.00 79.37 A C -ATOM 9715 CG LEU B1609 -91.701 3.524 131.024 1.00 86.72 A C -ATOM 9716 CD1 LEU B1609 -93.197 3.292 130.899 1.00 95.13 A C -ATOM 9717 CD2 LEU B1609 -90.930 2.255 130.693 1.00 80.68 A C -ATOM 9718 N LYS B1610 -89.461 5.705 127.646 1.00100.49 A N -ATOM 9719 CA LYS B1610 -89.054 5.618 126.251 1.00 97.48 A C -ATOM 9720 C LYS B1610 -87.559 5.363 126.105 1.00 96.82 A C -ATOM 9721 O LYS B1610 -87.135 4.810 125.085 1.00103.43 A O -ATOM 9722 CB LYS B1610 -89.447 6.901 125.517 1.00101.78 A C -ATOM 9723 CG LYS B1610 -89.380 6.814 124.001 1.00104.94 A C -ATOM 9724 CD LYS B1610 -90.008 8.041 123.358 1.00109.46 A C -ATOM 9725 CE LYS B1610 -89.999 7.946 121.841 1.00109.89 A C -ATOM 9726 NZ LYS B1610 -90.711 9.095 121.214 1.00101.90 A N -ATOM 9727 N GLU B1611 -86.757 5.735 127.104 1.00 84.03 A N -ATOM 9728 CA GLU B1611 -85.317 5.516 127.065 1.00 93.10 A C -ATOM 9729 C GLU B1611 -84.919 4.168 127.653 1.00 82.68 A C -ATOM 9730 O GLU B1611 -84.028 3.500 127.118 1.00 87.41 A O -ATOM 9731 CB GLU B1611 -84.593 6.640 127.812 1.00 98.25 A C -ATOM 9732 CG GLU B1611 -84.630 7.981 127.098 1.00108.16 A C -ATOM 9733 CD GLU B1611 -83.856 7.968 125.794 1.00116.50 A C -ATOM 9734 OE1 GLU B1611 -82.874 7.202 125.690 1.00112.15 A O -ATOM 9735 OE2 GLU B1611 -84.234 8.719 124.871 1.00111.21 A O -ATOM 9736 N THR B1612 -85.558 3.755 128.750 1.00 86.45 A N -ATOM 9737 CA THR B1612 -85.222 2.471 129.354 1.00 90.14 A C -ATOM 9738 C THR B1612 -85.730 1.305 128.514 1.00 88.34 A C -ATOM 9739 O THR B1612 -85.079 0.255 128.459 1.00 86.05 A O -ATOM 9740 CB THR B1612 -85.782 2.390 130.775 1.00 86.41 A C -ATOM 9741 CG2 THR B1612 -85.162 3.463 131.657 1.00 77.51 A C -ATOM 9742 OG1 THR B1612 -87.205 2.564 130.744 1.00 84.81 A O -ATOM 9743 N LEU B1613 -86.883 1.464 127.858 1.00 84.64 A N -ATOM 9744 CA LEU B1613 -87.390 0.406 126.991 1.00 77.64 A C -ATOM 9745 C LEU B1613 -86.488 0.191 125.783 1.00 84.38 A C -ATOM 9746 O LEU B1613 -86.381 -0.935 125.285 1.00 82.63 A O -ATOM 9747 CB LEU B1613 -88.815 0.727 126.541 1.00 79.60 A C -ATOM 9748 CG LEU B1613 -89.927 0.385 127.535 1.00 83.85 A C -ATOM 9749 CD1 LEU B1613 -91.247 1.000 127.104 1.00 78.96 A C -ATOM 9750 CD2 LEU B1613 -90.065 -1.119 127.675 1.00 74.37 A C -ATOM 9751 N LEU B1614 -85.833 1.251 125.301 1.00 88.73 A N -ATOM 9752 CA LEU B1614 -84.856 1.098 124.229 1.00 81.82 A C -ATOM 9753 C LEU B1614 -83.674 0.240 124.655 1.00 93.42 A C -ATOM 9754 O LEU B1614 -82.961 -0.288 123.795 1.00103.30 A O -ATOM 9755 CB LEU B1614 -84.365 2.468 123.760 1.00 76.84 A C -ATOM 9756 CG LEU B1614 -85.311 3.254 122.851 1.00 76.76 A C -ATOM 9757 CD1 LEU B1614 -84.782 4.660 122.614 1.00 85.00 A C -ATOM 9758 CD2 LEU B1614 -85.509 2.524 121.533 1.00 81.58 A C -ATOM 9759 N ASN B1615 -83.447 0.097 125.960 1.00 90.79 A N -ATOM 9760 CA ASN B1615 -82.432 -0.800 126.490 1.00 90.00 A C -ATOM 9761 C ASN B1615 -83.019 -2.128 126.951 1.00 86.01 A C -ATOM 9762 O ASN B1615 -82.333 -2.896 127.633 1.00 88.40 A O -ATOM 9763 CB ASN B1615 -81.683 -0.127 127.642 1.00 86.51 A C -ATOM 9764 CG ASN B1615 -80.695 0.920 127.164 1.00 94.74 A C -ATOM 9765 ND2 ASN B1615 -81.210 2.013 126.613 1.00 90.00 A N -ATOM 9766 OD1 ASN B1615 -79.482 0.748 127.290 1.00106.84 A O -ATOM 9767 N GLY B1616 -84.272 -2.410 126.601 1.00 75.32 A N -ATOM 9768 CA GLY B1616 -84.883 -3.681 126.931 1.00 77.28 A C -ATOM 9769 C GLY B1616 -85.317 -3.842 128.368 1.00 78.88 A C -ATOM 9770 O GLY B1616 -85.431 -4.976 128.842 1.00 76.43 A O -ATOM 9771 N VAL B1617 -85.565 -2.745 129.083 1.00 74.39 A N -ATOM 9772 CA VAL B1617 -85.979 -2.795 130.483 1.00 86.42 A C -ATOM 9773 C VAL B1617 -87.091 -1.772 130.681 1.00 87.97 A C -ATOM 9774 O VAL B1617 -86.837 -0.564 130.646 1.00 83.38 A O -ATOM 9775 CB VAL B1617 -84.820 -2.517 131.452 1.00 80.15 A C -ATOM 9776 CG1 VAL B1617 -85.336 -2.408 132.880 1.00 72.64 A C -ATOM 9777 CG2 VAL B1617 -83.757 -3.602 131.351 1.00 79.64 A C -ATOM 9778 N GLY B1618 -88.317 -2.250 130.893 1.00 81.54 A N -ATOM 9779 CA GLY B1618 -89.426 -1.389 131.235 1.00 79.50 A C -ATOM 9780 C GLY B1618 -89.709 -1.411 132.730 1.00 81.06 A C -ATOM 9781 O GLY B1618 -89.138 -2.188 133.487 1.00 88.83 A O -ATOM 9782 N TYR B1619 -90.608 -0.523 133.149 1.00 81.01 A N -ATOM 9783 CA TYR B1619 -91.027 -0.477 134.542 1.00 86.24 A C -ATOM 9784 C TYR B1619 -92.498 -0.095 134.619 1.00 88.50 A C -ATOM 9785 O TYR B1619 -93.050 0.532 133.710 1.00 94.32 A O -ATOM 9786 CB TYR B1619 -90.165 0.490 135.372 1.00 82.59 A C -ATOM 9787 CG TYR B1619 -90.091 1.910 134.854 1.00 80.84 A C -ATOM 9788 CD1 TYR B1619 -91.083 2.834 135.156 1.00 88.56 A C -ATOM 9789 CD2 TYR B1619 -89.015 2.333 134.085 1.00 75.87 A C -ATOM 9790 CE1 TYR B1619 -91.014 4.134 134.694 1.00 90.92 A C -ATOM 9791 CE2 TYR B1619 -88.936 3.632 133.620 1.00 79.18 A C -ATOM 9792 CZ TYR B1619 -89.938 4.528 133.927 1.00 87.28 A C -ATOM 9793 OH TYR B1619 -89.866 5.822 133.466 1.00 86.80 A O -ATOM 9794 N LEU B1620 -93.129 -0.487 135.724 1.00 80.61 A N -ATOM 9795 CA LEU B1620 -94.561 -0.311 135.925 1.00 83.60 A C -ATOM 9796 C LEU B1620 -94.812 0.280 137.303 1.00 91.38 A C -ATOM 9797 O LEU B1620 -94.359 -0.274 138.310 1.00 90.48 A O -ATOM 9798 CB LEU B1620 -95.303 -1.644 135.783 1.00 75.13 A C -ATOM 9799 CG LEU B1620 -95.226 -2.339 134.423 1.00 70.07 A C -ATOM 9800 CD1 LEU B1620 -95.628 -3.800 134.546 1.00 65.94 A C -ATOM 9801 CD2 LEU B1620 -96.106 -1.622 133.415 1.00 87.82 A C -ATOM 9802 N HIS B1621 -95.534 1.397 137.346 1.00 90.74 A N -ATOM 9803 CA HIS B1621 -95.940 1.999 138.607 1.00 96.07 A C -ATOM 9804 C HIS B1621 -97.282 2.688 138.406 1.00100.95 A C -ATOM 9805 O HIS B1621 -97.740 2.886 137.278 1.00102.56 A O -ATOM 9806 CB HIS B1621 -94.881 2.972 139.137 1.00 94.54 A C -ATOM 9807 CG HIS B1621 -94.459 4.013 138.148 1.00 93.52 A C -ATOM 9808 CD2 HIS B1621 -93.341 4.124 137.393 1.00 96.82 A C -ATOM 9809 ND1 HIS B1621 -95.231 5.115 137.852 1.00100.65 A N -ATOM 9810 CE1 HIS B1621 -94.608 5.859 136.955 1.00103.58 A C -ATOM 9811 NE2 HIS B1621 -93.459 5.279 136.659 1.00102.20 A N -ATOM 9812 N GLU B1622 -97.918 3.048 139.525 1.00100.09 A N -ATOM 9813 CA GLU B1622 -99.253 3.635 139.469 1.00 96.19 A C -ATOM 9814 C GLU B1622 -99.266 5.006 138.805 1.00 97.00 A C -ATOM 9815 O GLU B1622 -100.334 5.463 138.384 1.00 99.88 A O -ATOM 9816 CB GLU B1622 -99.846 3.737 140.875 1.00108.88 A C -ATOM 9817 CG GLU B1622 -100.117 2.396 141.533 1.00111.00 A C -ATOM 9818 CD GLU B1622 -101.244 2.464 142.545 1.00127.74 A C -ATOM 9819 OE1 GLU B1622 -102.078 3.388 142.446 1.00129.26 A O -ATOM 9820 OE2 GLU B1622 -101.298 1.593 143.438 1.00128.26 A O -ATOM 9821 N GLY B1623 -98.116 5.669 138.702 1.00 95.30 A N -ATOM 9822 CA GLY B1623 -98.057 6.948 138.016 1.00100.86 A C -ATOM 9823 C GLY B1623 -98.194 6.862 136.510 1.00108.98 A C -ATOM 9824 O GLY B1623 -98.318 7.905 135.859 1.00108.81 A O -ATOM 9825 N LEU B1624 -98.177 5.658 135.947 1.00105.55 A N -ATOM 9826 CA LEU B1624 -98.292 5.471 134.509 1.00 98.71 A C -ATOM 9827 C LEU B1624 -99.753 5.377 134.090 1.00 98.57 A C -ATOM 9828 O LEU B1624 -100.625 5.006 134.878 1.00 99.49 A O -ATOM 9829 CB LEU B1624 -97.550 4.209 134.065 1.00 99.63 A C -ATOM 9830 CG LEU B1624 -96.034 4.182 134.252 1.00 97.64 A C -ATOM 9831 CD1 LEU B1624 -95.471 2.835 133.829 1.00 90.65 A C -ATOM 9832 CD2 LEU B1624 -95.379 5.310 133.473 1.00 94.90 A C -ATOM 9833 N SER B1625 -100.009 5.718 132.830 1.00104.03 A N -ATOM 9834 CA SER B1625 -101.342 5.591 132.273 1.00103.01 A C -ATOM 9835 C SER B1625 -101.645 4.123 131.979 1.00102.97 A C -ATOM 9836 O SER B1625 -100.731 3.304 131.848 1.00104.21 A O -ATOM 9837 CB SER B1625 -101.466 6.424 130.998 1.00115.61 A C -ATOM 9838 OG SER B1625 -101.082 7.769 131.226 1.00129.19 A O -ATOM 9839 N PRO B1626 -102.930 3.760 131.885 1.00105.37 A N -ATOM 9840 CA PRO B1626 -103.258 2.372 131.514 1.00107.27 A C -ATOM 9841 C PRO B1626 -102.680 1.961 130.173 1.00113.56 A C -ATOM 9842 O PRO B1626 -102.213 0.825 130.026 1.00110.86 A O -ATOM 9843 CB PRO B1626 -104.793 2.369 131.501 1.00107.46 A C -ATOM 9844 CG PRO B1626 -105.179 3.479 132.416 1.00122.78 A C -ATOM 9845 CD PRO B1626 -104.132 4.538 132.232 1.00109.74 A C -ATOM 9846 N MET B1627 -102.695 2.862 129.187 1.00118.19 A N -ATOM 9847 CA MET B1627 -102.096 2.555 127.892 1.00108.64 A C -ATOM 9848 C MET B1627 -100.606 2.269 128.029 1.00 99.72 A C -ATOM 9849 O MET B1627 -100.076 1.364 127.375 1.00100.05 A O -ATOM 9850 CB MET B1627 -102.341 3.710 126.918 1.00105.17 A C -ATOM 9851 CG MET B1627 -101.668 3.560 125.560 1.00 98.87 A C -ATOM 9852 SD MET B1627 -100.041 4.337 125.484 1.00114.97 A S -ATOM 9853 CE MET B1627 -100.445 6.011 125.977 1.00110.12 A C -ATOM 9854 N GLU B1628 -99.916 3.028 128.882 1.00 97.84 A N -ATOM 9855 CA GLU B1628 -98.490 2.796 129.087 1.00100.72 A C -ATOM 9856 C GLU B1628 -98.245 1.485 129.824 1.00101.15 A C -ATOM 9857 O GLU B1628 -97.269 0.781 129.541 1.00 99.18 A O -ATOM 9858 CB GLU B1628 -97.873 3.968 129.849 1.00 96.88 A C -ATOM 9859 CG GLU B1628 -98.332 5.332 129.360 1.00 98.82 A C -ATOM 9860 CD GLU B1628 -97.494 6.464 129.918 1.00104.42 A C -ATOM 9861 OE1 GLU B1628 -96.348 6.643 129.453 1.00106.39 A O -ATOM 9862 OE2 GLU B1628 -97.980 7.176 130.823 1.00104.49 A O -ATOM 9863 N ARG B1629 -99.121 1.138 130.769 1.00 98.51 A N -ATOM 9864 CA ARG B1629 -98.952 -0.111 131.505 1.00 96.57 A C -ATOM 9865 C ARG B1629 -99.270 -1.317 130.630 1.00 96.87 A C -ATOM 9866 O ARG B1629 -98.568 -2.333 130.687 1.00 90.35 A O -ATOM 9867 CB ARG B1629 -99.829 -0.109 132.756 1.00104.67 A C -ATOM 9868 CG ARG B1629 -99.351 0.829 133.852 1.00102.36 A C -ATOM 9869 CD ARG B1629 -100.373 0.912 134.971 1.00103.51 A C -ATOM 9870 NE ARG B1629 -100.768 -0.414 135.436 1.00106.28 A N -ATOM 9871 CZ ARG B1629 -101.865 -0.662 136.144 1.00110.52 A C -ATOM 9872 NH1 ARG B1629 -102.684 0.329 136.470 1.00106.21 A N -ATOM 9873 NH2 ARG B1629 -102.146 -1.901 136.524 1.00109.15 A N -ATOM 9874 N ARG B1630 -100.328 -1.228 129.819 1.00 97.98 A N -ATOM 9875 CA ARG B1630 -100.650 -2.323 128.910 1.00 95.79 A C -ATOM 9876 C ARG B1630 -99.579 -2.499 127.842 1.00 95.79 A C -ATOM 9877 O ARG B1630 -99.355 -3.619 127.371 1.00 92.48 A O -ATOM 9878 CB ARG B1630 -102.013 -2.088 128.256 1.00105.45 A C -ATOM 9879 CG ARG B1630 -103.183 -2.058 129.227 1.00123.09 A C -ATOM 9880 CD ARG B1630 -104.500 -1.872 128.489 1.00125.30 A C -ATOM 9881 NE ARG B1630 -105.577 -1.448 129.381 1.00139.26 A N -ATOM 9882 CZ ARG B1630 -106.352 -2.281 130.067 1.00138.53 A C -ATOM 9883 NH1 ARG B1630 -106.174 -3.591 129.968 1.00134.57 A N -ATOM 9884 NH2 ARG B1630 -107.307 -1.804 130.854 1.00134.84 A N -ATOM 9885 N LEU B1631 -98.910 -1.412 127.451 1.00 92.72 A N -ATOM 9886 CA LEU B1631 -97.861 -1.509 126.441 1.00 87.04 A C -ATOM 9887 C LEU B1631 -96.636 -2.229 126.989 1.00 92.23 A C -ATOM 9888 O LEU B1631 -96.073 -3.110 126.328 1.00 91.61 A O -ATOM 9889 CB LEU B1631 -97.487 -0.115 125.938 1.00 85.28 A C -ATOM 9890 CG LEU B1631 -96.374 -0.059 124.889 1.00 91.43 A C -ATOM 9891 CD1 LEU B1631 -96.811 -0.744 123.604 1.00 97.28 A C -ATOM 9892 CD2 LEU B1631 -95.959 1.379 124.621 1.00 91.25 A C -ATOM 9893 N VAL B1632 -96.205 -1.864 128.199 1.00 93.65 A N -ATOM 9894 CA VAL B1632 -95.034 -2.499 128.795 1.00 87.60 A C -ATOM 9895 C VAL B1632 -95.317 -3.966 129.098 1.00 89.36 A C -ATOM 9896 O VAL B1632 -94.447 -4.828 128.928 1.00 85.43 A O -ATOM 9897 CB VAL B1632 -94.594 -1.730 130.054 1.00 80.83 A C -ATOM 9898 CG1 VAL B1632 -93.414 -2.421 130.720 1.00 78.04 A C -ATOM 9899 CG2 VAL B1632 -94.241 -0.294 129.701 1.00 78.10 A C -ATOM 9900 N GLU B1633 -96.537 -4.275 129.543 1.00 86.07 A N -ATOM 9901 CA GLU B1633 -96.894 -5.667 129.794 1.00 89.40 A C -ATOM 9902 C GLU B1633 -97.001 -6.462 128.499 1.00 90.26 A C -ATOM 9903 O GLU B1633 -96.690 -7.659 128.482 1.00 85.47 A O -ATOM 9904 CB GLU B1633 -98.205 -5.743 130.578 1.00 86.54 A C -ATOM 9905 CG GLU B1633 -98.072 -5.361 132.044 1.00 90.30 A C -ATOM 9906 CD GLU B1633 -99.359 -5.558 132.821 1.00106.62 A C -ATOM 9907 OE1 GLU B1633 -99.924 -4.555 133.306 1.00105.05 A O -ATOM 9908 OE2 GLU B1633 -99.807 -6.717 132.947 1.00110.50 A O -ATOM 9909 N GLN B1634 -97.428 -5.821 127.409 1.00 92.29 A N -ATOM 9910 CA GLN B1634 -97.523 -6.512 126.128 1.00 94.77 A C -ATOM 9911 C GLN B1634 -96.149 -6.728 125.504 1.00 94.69 A C -ATOM 9912 O GLN B1634 -95.887 -7.791 124.930 1.00 91.39 A O -ATOM 9913 CB GLN B1634 -98.424 -5.727 125.174 1.00 89.28 A C -ATOM 9914 CG GLN B1634 -98.731 -6.445 123.871 1.00 92.90 A C -ATOM 9915 CD GLN B1634 -99.577 -5.609 122.932 1.00100.88 A C -ATOM 9916 NE2 GLN B1634 -100.108 -6.243 121.892 1.00111.01 A N -ATOM 9917 OE1 GLN B1634 -99.755 -4.409 123.140 1.00 90.13 A O -ATOM 9918 N LEU B1635 -95.262 -5.736 125.608 1.00 89.88 A N -ATOM 9919 CA LEU B1635 -93.910 -5.895 125.082 1.00 83.87 A C -ATOM 9920 C LEU B1635 -93.106 -6.903 125.891 1.00 88.93 A C -ATOM 9921 O LEU B1635 -92.181 -7.527 125.359 1.00 85.74 A O -ATOM 9922 CB LEU B1635 -93.191 -4.546 125.056 1.00 78.85 A C -ATOM 9923 CG LEU B1635 -93.519 -3.618 123.884 1.00 85.90 A C -ATOM 9924 CD1 LEU B1635 -92.850 -2.264 124.067 1.00 81.66 A C -ATOM 9925 CD2 LEU B1635 -93.099 -4.252 122.568 1.00 73.82 A C -ATOM 9926 N PHE B1636 -93.441 -7.079 127.171 1.00 93.54 A N -ATOM 9927 CA PHE B1636 -92.703 -8.016 128.011 1.00 95.16 A C -ATOM 9928 C PHE B1636 -93.097 -9.458 127.721 1.00 95.25 A C -ATOM 9929 O PHE B1636 -92.229 -10.335 127.638 1.00 94.26 A O -ATOM 9930 CB PHE B1636 -92.928 -7.683 129.486 1.00 80.22 A C -ATOM 9931 CG PHE B1636 -92.138 -8.543 130.430 1.00 79.02 A C -ATOM 9932 CD1 PHE B1636 -90.819 -8.241 130.726 1.00 92.62 A C -ATOM 9933 CD2 PHE B1636 -92.715 -9.649 131.028 1.00 74.36 A C -ATOM 9934 CE1 PHE B1636 -90.092 -9.028 131.597 1.00 91.26 A C -ATOM 9935 CE2 PHE B1636 -91.994 -10.439 131.902 1.00 78.39 A C -ATOM 9936 CZ PHE B1636 -90.682 -10.126 132.189 1.00 87.29 A C -ATOM 9937 N SER B1637 -94.396 -9.725 127.568 1.00 83.08 A N -ATOM 9938 CA SER B1637 -94.839 -11.071 127.226 1.00 84.28 A C -ATOM 9939 C SER B1637 -94.446 -11.461 125.808 1.00 91.28 A C -ATOM 9940 O SER B1637 -94.429 -12.654 125.488 1.00 91.77 A O -ATOM 9941 CB SER B1637 -96.353 -11.187 127.400 1.00 84.32 A C -ATOM 9942 OG SER B1637 -96.730 -10.951 128.745 1.00 89.31 A O -ATOM 9943 N SER B1638 -94.131 -10.485 124.954 1.00 92.06 A N -ATOM 9944 CA SER B1638 -93.691 -10.776 123.597 1.00 95.59 A C -ATOM 9945 C SER B1638 -92.226 -11.182 123.530 1.00 90.23 A C -ATOM 9946 O SER B1638 -91.794 -11.725 122.507 1.00 91.00 A O -ATOM 9947 CB SER B1638 -93.921 -9.561 122.697 1.00 90.15 A C -ATOM 9948 OG SER B1638 -93.126 -8.463 123.110 1.00 82.80 A O -ATOM 9949 N GLY B1639 -91.458 -10.933 124.587 1.00 78.06 A N -ATOM 9950 CA GLY B1639 -90.044 -11.228 124.591 1.00 80.31 A C -ATOM 9951 C GLY B1639 -89.156 -10.108 124.098 1.00 84.15 A C -ATOM 9952 O GLY B1639 -87.930 -10.278 124.078 1.00 90.37 A O -ATOM 9953 N ALA B1640 -89.731 -8.972 123.696 1.00 82.82 A N -ATOM 9954 CA ALA B1640 -88.920 -7.847 123.241 1.00 82.60 A C -ATOM 9955 C ALA B1640 -88.036 -7.323 124.364 1.00 81.42 A C -ATOM 9956 O ALA B1640 -86.816 -7.199 124.206 1.00 79.75 A O -ATOM 9957 CB ALA B1640 -89.820 -6.737 122.701 1.00 81.36 A C -ATOM 9958 N ILE B1641 -88.635 -7.009 125.507 1.00 84.79 A N -ATOM 9959 CA ILE B1641 -87.900 -6.588 126.692 1.00 85.60 A C -ATOM 9960 C ILE B1641 -87.810 -7.768 127.648 1.00 84.09 A C -ATOM 9961 O ILE B1641 -88.737 -8.584 127.742 1.00 82.40 A O -ATOM 9962 CB ILE B1641 -88.562 -5.366 127.358 1.00 84.16 A C -ATOM 9963 CG1 ILE B1641 -89.912 -5.741 127.970 1.00 80.35 A C -ATOM 9964 CG2 ILE B1641 -88.739 -4.247 126.344 1.00 78.01 A C -ATOM 9965 CD1 ILE B1641 -90.573 -4.614 128.729 1.00 85.92 A C -ATOM 9966 N GLN B1642 -86.682 -7.873 128.347 1.00 79.52 A N -ATOM 9967 CA GLN B1642 -86.414 -9.010 129.216 1.00 83.08 A C -ATOM 9968 C GLN B1642 -86.651 -8.707 130.690 1.00 86.53 A C -ATOM 9969 O GLN B1642 -86.722 -9.642 131.494 1.00 87.11 A O -ATOM 9970 CB GLN B1642 -84.968 -9.491 129.014 1.00 80.50 A C -ATOM 9971 CG GLN B1642 -84.672 -10.877 129.570 1.00 82.36 A C -ATOM 9972 CD GLN B1642 -83.231 -11.299 129.352 1.00 83.68 A C -ATOM 9973 NE2 GLN B1642 -82.678 -12.029 130.313 1.00 77.43 A N -ATOM 9974 OE1 GLN B1642 -82.622 -10.969 128.335 1.00 90.79 A O -ATOM 9975 N VAL B1643 -86.787 -7.437 131.064 1.00 80.79 A N -ATOM 9976 CA VAL B1643 -86.881 -7.045 132.466 1.00 78.44 A C -ATOM 9977 C VAL B1643 -87.993 -6.017 132.624 1.00 84.72 A C -ATOM 9978 O VAL B1643 -88.073 -5.056 131.852 1.00 78.91 A O -ATOM 9979 CB VAL B1643 -85.545 -6.477 132.987 1.00 66.25 A C -ATOM 9980 CG1 VAL B1643 -85.734 -5.817 134.344 1.00 74.76 A C -ATOM 9981 CG2 VAL B1643 -84.495 -7.575 133.068 1.00 70.16 A C -ATOM 9982 N VAL B1644 -88.853 -6.226 133.620 1.00 86.26 A N -ATOM 9983 CA VAL B1644 -89.792 -5.213 134.085 1.00 82.47 A C -ATOM 9984 C VAL B1644 -89.586 -5.030 135.582 1.00 79.23 A C -ATOM 9985 O VAL B1644 -89.369 -6.004 136.312 1.00 75.48 A O -ATOM 9986 CB VAL B1644 -91.260 -5.580 133.779 1.00 77.93 A C -ATOM 9987 CG1 VAL B1644 -91.594 -5.269 132.330 1.00 87.23 A C -ATOM 9988 CG2 VAL B1644 -91.523 -7.040 134.096 1.00 85.66 A C -ATOM 9989 N VAL B1645 -89.644 -3.782 136.034 1.00 75.81 A N -ATOM 9990 CA VAL B1645 -89.472 -3.436 137.441 1.00 74.32 A C -ATOM 9991 C VAL B1645 -90.776 -2.793 137.894 1.00 86.30 A C -ATOM 9992 O VAL B1645 -91.042 -1.623 137.591 1.00 91.34 A O -ATOM 9993 CB VAL B1645 -88.278 -2.504 137.669 1.00 75.76 A C -ATOM 9994 CG1 VAL B1645 -88.149 -2.162 139.144 1.00 83.14 A C -ATOM 9995 CG2 VAL B1645 -87.000 -3.147 137.151 1.00 77.22 A C -ATOM 9996 N ALA B1646 -91.594 -3.547 138.620 1.00 79.59 A N -ATOM 9997 CA ALA B1646 -92.920 -3.104 139.019 1.00 72.98 A C -ATOM 9998 C ALA B1646 -92.954 -2.757 140.502 1.00 80.82 A C -ATOM 9999 O ALA B1646 -92.109 -3.192 141.289 1.00 73.03 A O -ATOM 10000 CB ALA B1646 -93.970 -4.177 138.711 1.00 82.31 A C -ATOM 10001 N SER B1647 -93.954 -1.961 140.871 1.00 92.46 A N -ATOM 10002 CA SER B1647 -94.167 -1.582 142.257 1.00 79.63 A C -ATOM 10003 C SER B1647 -94.795 -2.737 143.034 1.00 81.52 A C -ATOM 10004 O SER B1647 -95.263 -3.727 142.466 1.00 82.32 A O -ATOM 10005 CB SER B1647 -95.061 -0.345 142.344 1.00 73.84 A C -ATOM 10006 OG SER B1647 -94.591 0.692 141.503 1.00 88.91 A O -ATOM 10007 N ARG B1648 -94.798 -2.599 144.361 1.00 86.82 A N -ATOM 10008 CA ARG B1648 -95.492 -3.572 145.197 1.00 79.48 A C -ATOM 10009 C ARG B1648 -96.996 -3.517 144.965 1.00 78.61 A C -ATOM 10010 O ARG B1648 -97.665 -4.556 144.927 1.00 77.03 A O -ATOM 10011 CB ARG B1648 -95.169 -3.324 146.671 1.00 81.78 A C -ATOM 10012 CG ARG B1648 -96.198 -3.896 147.636 1.00 98.36 A C -ATOM 10013 CD ARG B1648 -95.874 -3.539 149.075 1.00 91.17 A C -ATOM 10014 NE ARG B1648 -95.606 -2.113 149.236 1.00 95.58 A N -ATOM 10015 CZ ARG B1648 -96.536 -1.205 149.514 1.00 97.99 A C -ATOM 10016 NH1 ARG B1648 -96.202 0.071 149.643 1.00 94.82 A N -ATOM 10017 NH2 ARG B1648 -97.801 -1.575 149.663 1.00 96.49 A N -ATOM 10018 N SER B1649 -97.541 -2.311 144.790 1.00 71.88 A N -ATOM 10019 CA SER B1649 -98.980 -2.147 144.626 1.00 79.17 A C -ATOM 10020 C SER B1649 -99.497 -2.743 143.323 1.00 84.42 A C -ATOM 10021 O SER B1649 -100.708 -2.945 143.189 1.00 91.22 A O -ATOM 10022 CB SER B1649 -99.345 -0.664 144.698 1.00 92.83 A C -ATOM 10023 OG SER B1649 -98.529 0.104 143.830 1.00 91.90 A O -ATOM 10024 N LEU B1650 -98.617 -3.030 142.366 1.00 95.32 A N -ATOM 10025 CA LEU B1650 -99.024 -3.576 141.079 1.00 92.11 A C -ATOM 10026 C LEU B1650 -98.840 -5.084 140.980 1.00 91.29 A C -ATOM 10027 O LEU B1650 -99.075 -5.650 139.909 1.00 96.15 A O -ATOM 10028 CB LEU B1650 -98.253 -2.893 139.944 1.00 76.21 A C -ATOM 10029 CG LEU B1650 -98.437 -1.384 139.781 1.00 85.20 A C -ATOM 10030 CD1 LEU B1650 -97.999 -0.954 138.392 1.00 92.55 A C -ATOM 10031 CD2 LEU B1650 -99.879 -0.976 140.042 1.00 90.09 A C -ATOM 10032 N CYS B1651 -98.435 -5.748 142.064 1.00 88.30 A N -ATOM 10033 CA CYS B1651 -98.229 -7.192 142.021 1.00 90.80 A C -ATOM 10034 C CYS B1651 -99.522 -7.968 141.811 1.00 97.59 A C -ATOM 10035 O CYS B1651 -99.462 -9.164 141.506 1.00 97.65 A O -ATOM 10036 CB CYS B1651 -97.548 -7.667 143.306 1.00 91.78 A C -ATOM 10037 SG CYS B1651 -98.595 -7.610 144.776 1.00104.78 A S -ATOM 10038 N TRP B1652 -100.680 -7.327 141.966 1.00 93.81 A N -ATOM 10039 CA TRP B1652 -101.962 -7.986 141.735 1.00101.50 A C -ATOM 10040 C TRP B1652 -102.426 -7.806 140.291 1.00102.56 A C -ATOM 10041 O TRP B1652 -102.632 -8.788 139.571 1.00103.76 A O -ATOM 10042 CB TRP B1652 -103.012 -7.449 142.714 1.00 99.24 A C -ATOM 10043 CG TRP B1652 -102.664 -7.679 144.151 1.00 99.94 A C -ATOM 10044 CD1 TRP B1652 -102.240 -6.746 145.052 1.00105.21 A C -ATOM 10045 CD2 TRP B1652 -102.706 -8.926 144.856 1.00102.65 A C -ATOM 10046 CE2 TRP B1652 -102.297 -8.673 146.180 1.00101.20 A C -ATOM 10047 CE3 TRP B1652 -103.051 -10.232 144.495 1.00101.33 A C -ATOM 10048 NE1 TRP B1652 -102.018 -7.334 146.274 1.00104.95 A N -ATOM 10049 CZ2 TRP B1652 -102.224 -9.676 147.144 1.00 89.98 A C -ATOM 10050 CZ3 TRP B1652 -102.979 -11.227 145.454 1.00103.60 A C -ATOM 10051 CH2 TRP B1652 -102.568 -10.944 146.762 1.00 94.04 A C -ATOM 10052 N GLY B1653 -102.590 -6.558 139.858 1.00 97.01 A N -ATOM 10053 CA GLY B1653 -103.036 -6.279 138.508 1.00106.99 A C -ATOM 10054 C GLY B1653 -101.936 -6.386 137.472 1.00103.63 A C -ATOM 10055 O GLY B1653 -101.530 -5.380 136.882 1.00101.67 A O -ATOM 10056 N MET B1654 -101.449 -7.603 137.239 1.00101.64 A N -ATOM 10057 CA MET B1654 -100.385 -7.848 136.268 1.00105.16 A C -ATOM 10058 C MET B1654 -100.665 -9.168 135.565 1.00110.31 A C -ATOM 10059 O MET B1654 -100.500 -10.238 136.160 1.00108.17 A O -ATOM 10060 CB MET B1654 -99.012 -7.873 136.941 1.00 97.30 A C -ATOM 10061 CG MET B1654 -98.262 -6.549 136.890 1.00 97.97 A C -ATOM 10062 SD MET B1654 -96.783 -6.538 137.925 1.00 92.15 A S -ATOM 10063 CE MET B1654 -96.003 -8.071 137.428 1.00 82.81 A C -ATOM 10064 N ASN B1655 -101.087 -9.093 134.308 1.00104.33 A N -ATOM 10065 CA ASN B1655 -101.263 -10.273 133.462 1.00100.75 A C -ATOM 10066 C ASN B1655 -99.945 -10.703 132.824 1.00100.80 A C -ATOM 10067 O ASN B1655 -99.841 -10.884 131.613 1.00110.43 A O -ATOM 10068 CB ASN B1655 -102.324 -9.995 132.402 1.00112.17 A C -ATOM 10069 CG ASN B1655 -103.708 -9.817 132.994 1.00123.13 A C -ATOM 10070 ND2 ASN B1655 -104.514 -10.870 132.928 1.00119.44 A N -ATOM 10071 OD1 ASN B1655 -104.051 -8.748 133.500 1.00120.43 A O -ATOM 10072 N VAL B1656 -98.917 -10.869 133.651 1.00 99.10 A N -ATOM 10073 CA VAL B1656 -97.559 -11.074 133.161 1.00 90.36 A C -ATOM 10074 C VAL B1656 -96.824 -12.024 134.098 1.00 82.15 A C -ATOM 10075 O VAL B1656 -96.861 -11.859 135.320 1.00 90.57 A O -ATOM 10076 CB VAL B1656 -96.810 -9.731 133.031 1.00 80.84 A C -ATOM 10077 CG1 VAL B1656 -95.322 -9.932 133.188 1.00 86.45 A C -ATOM 10078 CG2 VAL B1656 -97.123 -9.075 131.696 1.00 85.90 A C -ATOM 10079 N ALA B1657 -96.159 -13.020 133.520 1.00 72.79 A N -ATOM 10080 CA ALA B1657 -95.309 -13.947 134.250 1.00 77.82 A C -ATOM 10081 C ALA B1657 -93.889 -13.871 133.702 1.00 91.66 A C -ATOM 10082 O ALA B1657 -93.627 -13.239 132.675 1.00 92.59 A O -ATOM 10083 CB ALA B1657 -95.846 -15.381 134.159 1.00 77.51 A C -ATOM 10084 N ALA B1658 -92.962 -14.526 134.399 1.00 86.18 A N -ATOM 10085 CA ALA B1658 -91.560 -14.498 134.006 1.00 81.78 A C -ATOM 10086 C ALA B1658 -90.863 -15.750 134.520 1.00 76.94 A C -ATOM 10087 O ALA B1658 -91.466 -16.600 135.183 1.00 80.71 A O -ATOM 10088 CB ALA B1658 -90.866 -13.235 134.523 1.00 83.74 A C -ATOM 10089 N HIS B1659 -89.573 -15.853 134.203 1.00 83.32 A N -ATOM 10090 CA HIS B1659 -88.742 -16.970 134.635 1.00 88.76 A C -ATOM 10091 C HIS B1659 -88.056 -16.704 135.966 1.00 84.81 A C -ATOM 10092 O HIS B1659 -87.748 -17.651 136.698 1.00 74.80 A O -ATOM 10093 CB HIS B1659 -87.690 -17.277 133.564 1.00 82.03 A C -ATOM 10094 CG HIS B1659 -86.779 -18.413 133.911 1.00 84.81 A C -ATOM 10095 CD2 HIS B1659 -87.008 -19.745 134.002 1.00 94.81 A C -ATOM 10096 ND1 HIS B1659 -85.444 -18.233 134.204 1.00 81.65 A N -ATOM 10097 CE1 HIS B1659 -84.891 -19.404 134.465 1.00 83.77 A C -ATOM 10098 NE2 HIS B1659 -85.818 -20.338 134.350 1.00 90.56 A N -ATOM 10099 N LEU B1660 -87.815 -15.436 136.295 1.00 89.62 A N -ATOM 10100 CA LEU B1660 -87.149 -15.060 137.537 1.00 83.45 A C -ATOM 10101 C LEU B1660 -87.862 -13.853 138.124 1.00 87.04 A C -ATOM 10102 O LEU B1660 -87.989 -12.822 137.456 1.00 86.53 A O -ATOM 10103 CB LEU B1660 -85.668 -14.750 137.298 1.00 83.70 A C -ATOM 10104 CG LEU B1660 -84.912 -14.032 138.418 1.00 92.12 A C -ATOM 10105 CD1 LEU B1660 -84.916 -14.858 139.696 1.00 86.17 A C -ATOM 10106 CD2 LEU B1660 -83.489 -13.716 137.981 1.00 87.84 A C -ATOM 10107 N VAL B1661 -88.327 -13.979 139.363 1.00 81.48 A N -ATOM 10108 CA VAL B1661 -88.998 -12.894 140.069 1.00 76.08 A C -ATOM 10109 C VAL B1661 -88.119 -12.496 141.245 1.00 82.13 A C -ATOM 10110 O VAL B1661 -87.934 -13.274 142.189 1.00 83.24 A O -ATOM 10111 CB VAL B1661 -90.402 -13.292 140.537 1.00 69.63 A C -ATOM 10112 CG1 VAL B1661 -90.975 -12.209 141.435 1.00 75.10 A C -ATOM 10113 CG2 VAL B1661 -91.308 -13.525 139.342 1.00 82.50 A C -ATOM 10114 N ILE B1662 -87.578 -11.283 141.193 1.00 86.15 A N -ATOM 10115 CA ILE B1662 -86.715 -10.754 142.241 1.00 74.29 A C -ATOM 10116 C ILE B1662 -87.523 -9.764 143.067 1.00 77.81 A C -ATOM 10117 O ILE B1662 -88.078 -8.800 142.527 1.00 74.65 A O -ATOM 10118 CB ILE B1662 -85.461 -10.090 141.654 1.00 75.76 A C -ATOM 10119 CG1 ILE B1662 -84.673 -11.093 140.809 1.00 76.81 A C -ATOM 10120 CG2 ILE B1662 -84.591 -9.522 142.765 1.00 80.04 A C -ATOM 10121 CD1 ILE B1662 -83.459 -10.498 140.133 1.00 80.00 A C -ATOM 10122 N ILE B1663 -87.596 -10.001 144.371 1.00 81.79 A N -ATOM 10123 CA ILE B1663 -88.283 -9.111 145.297 1.00 76.54 A C -ATOM 10124 C ILE B1663 -87.227 -8.219 145.935 1.00 74.19 A C -ATOM 10125 O ILE B1663 -86.446 -8.673 146.779 1.00 81.55 A O -ATOM 10126 CB ILE B1663 -89.080 -9.893 146.349 1.00 81.21 A C -ATOM 10127 CG1 ILE B1663 -90.063 -10.845 145.663 1.00 79.84 A C -ATOM 10128 CG2 ILE B1663 -89.820 -8.941 147.272 1.00 83.24 A C -ATOM 10129 CD1 ILE B1663 -90.913 -11.648 146.623 1.00 76.09 A C -ATOM 10130 N MET B1664 -87.197 -6.950 145.521 1.00 81.58 A N -ATOM 10131 CA MET B1664 -86.195 -5.990 145.973 1.00 80.11 A C -ATOM 10132 C MET B1664 -86.143 -5.915 147.492 1.00 86.81 A C -ATOM 10133 O MET B1664 -85.163 -6.343 148.107 1.00 94.11 A O -ATOM 10134 CB MET B1664 -86.484 -4.605 145.394 1.00 87.61 A C -ATOM 10135 CG MET B1664 -85.415 -3.565 145.671 1.00 83.16 A C -ATOM 10136 SD MET B1664 -84.091 -3.595 144.451 1.00 76.38 A S -ATOM 10137 CE MET B1664 -83.216 -2.091 144.870 1.00 84.88 A C -ATOM 10138 N ASP B1665 -87.190 -5.372 148.101 1.00 87.15 A N -ATOM 10139 CA ASP B1665 -87.303 -5.281 149.546 1.00 86.18 A C -ATOM 10140 C ASP B1665 -88.555 -6.017 150.002 1.00 87.64 A C -ATOM 10141 O ASP B1665 -89.413 -6.390 149.199 1.00 97.81 A O -ATOM 10142 CB ASP B1665 -87.348 -3.819 150.007 1.00 86.89 A C -ATOM 10143 CG ASP B1665 -86.788 -3.630 151.400 1.00 72.73 A C -ATOM 10144 OD1 ASP B1665 -86.271 -4.612 151.972 1.00 76.11 A O -ATOM 10145 OD2 ASP B1665 -86.866 -2.499 151.923 1.00 68.25 A O -ATOM 10146 N THR B1666 -88.649 -6.230 151.314 1.00 71.97 A N -ATOM 10147 CA THR B1666 -89.833 -6.825 151.923 1.00 69.51 A C -ATOM 10148 C THR B1666 -90.464 -5.893 152.950 1.00 78.12 A C -ATOM 10149 O THR B1666 -91.157 -6.357 153.860 1.00 88.05 A O -ATOM 10150 CB THR B1666 -89.495 -8.171 152.567 1.00 70.09 A C -ATOM 10151 CG2 THR B1666 -88.917 -9.125 151.533 1.00 81.55 A C -ATOM 10152 OG1 THR B1666 -88.542 -7.975 153.620 1.00 71.59 A O -ATOM 10153 N GLN B1667 -90.237 -4.588 152.820 1.00 71.68 A N -ATOM 10154 CA GLN B1667 -90.735 -3.608 153.774 1.00 77.95 A C -ATOM 10155 C GLN B1667 -91.122 -2.333 153.042 1.00 75.38 A C -ATOM 10156 O GLN B1667 -90.442 -1.916 152.101 1.00 82.38 A O -ATOM 10157 CB GLN B1667 -89.687 -3.293 154.851 1.00 89.79 A C -ATOM 10158 CG GLN B1667 -89.462 -4.413 155.855 1.00 92.01 A C -ATOM 10159 CD GLN B1667 -88.121 -4.309 156.553 1.00 86.68 A C -ATOM 10160 NE2 GLN B1667 -88.134 -3.844 157.796 1.00 85.10 A N -ATOM 10161 OE1 GLN B1667 -87.084 -4.645 155.981 1.00 82.64 A O -ATOM 10162 N TYR B1668 -92.218 -1.718 153.482 1.00 77.79 A N -ATOM 10163 CA TYR B1668 -92.664 -0.436 152.961 1.00 83.61 A C -ATOM 10164 C TYR B1668 -92.840 0.536 154.118 1.00 85.71 A C -ATOM 10165 O TYR B1668 -93.088 0.131 155.257 1.00 91.23 A O -ATOM 10166 CB TYR B1668 -93.977 -0.565 152.168 1.00 97.07 A C -ATOM 10167 CG TYR B1668 -95.184 -0.931 153.005 1.00 92.83 A C -ATOM 10168 CD1 TYR B1668 -95.412 -2.244 153.396 1.00 85.38 A C -ATOM 10169 CD2 TYR B1668 -96.101 0.037 153.396 1.00 90.10 A C -ATOM 10170 CE1 TYR B1668 -96.515 -2.582 154.158 1.00 89.29 A C -ATOM 10171 CE2 TYR B1668 -97.206 -0.291 154.158 1.00 95.80 A C -ATOM 10172 CZ TYR B1668 -97.409 -1.602 154.536 1.00 97.84 A C -ATOM 10173 OH TYR B1668 -98.508 -1.932 155.295 1.00 86.37 A O -ATOM 10174 N TYR B1669 -92.706 1.825 153.818 1.00 86.70 A N -ATOM 10175 CA TYR B1669 -92.754 2.843 154.855 1.00 95.63 A C -ATOM 10176 C TYR B1669 -94.193 3.159 155.245 1.00 95.03 A C -ATOM 10177 O TYR B1669 -95.106 3.147 154.414 1.00 96.33 A O -ATOM 10178 CB TYR B1669 -92.048 4.118 154.392 1.00 96.54 A C -ATOM 10179 CG TYR B1669 -91.898 5.155 155.481 1.00 91.35 A C -ATOM 10180 CD1 TYR B1669 -91.022 4.955 156.540 1.00 89.87 A C -ATOM 10181 CD2 TYR B1669 -92.632 6.333 155.452 1.00 94.90 A C -ATOM 10182 CE1 TYR B1669 -90.882 5.899 157.539 1.00 96.03 A C -ATOM 10183 CE2 TYR B1669 -92.496 7.284 156.444 1.00 97.16 A C -ATOM 10184 CZ TYR B1669 -91.621 7.062 157.486 1.00101.18 A C -ATOM 10185 OH TYR B1669 -91.484 8.006 158.478 1.00 94.68 A O -ATOM 10186 N ASN B1670 -94.385 3.446 156.532 1.00 93.23 A N -ATOM 10187 CA ASN B1670 -95.695 3.766 157.097 1.00 91.51 A C -ATOM 10188 C ASN B1670 -95.541 5.056 157.899 1.00 91.56 A C -ATOM 10189 O ASN B1670 -95.142 5.023 159.067 1.00 94.32 A O -ATOM 10190 CB ASN B1670 -96.212 2.620 157.963 1.00 94.19 A C -ATOM 10191 CG ASN B1670 -97.671 2.786 158.350 1.00100.15 A C -ATOM 10192 ND2 ASN B1670 -98.447 1.718 158.193 1.00 99.21 A N -ATOM 10193 OD1 ASN B1670 -98.097 3.856 158.784 1.00 99.52 A O -ATOM 10194 N GLY B1671 -95.862 6.188 157.272 1.00 95.79 A N -ATOM 10195 CA GLY B1671 -95.677 7.487 157.897 1.00 99.15 A C -ATOM 10196 C GLY B1671 -96.568 7.756 159.091 1.00 95.36 A C -ATOM 10197 O GLY B1671 -96.373 8.773 159.765 1.00 95.73 A O -ATOM 10198 N LYS B1672 -97.539 6.882 159.367 1.00100.10 A N -ATOM 10199 CA LYS B1672 -98.388 7.076 160.536 1.00103.70 A C -ATOM 10200 C LYS B1672 -97.643 6.768 161.828 1.00 97.06 A C -ATOM 10201 O LYS B1672 -97.883 7.418 162.851 1.00101.10 A O -ATOM 10202 CB LYS B1672 -99.641 6.207 160.430 1.00100.13 A C -ATOM 10203 CG LYS B1672 -100.476 6.471 159.190 1.00102.58 A C -ATOM 10204 CD LYS B1672 -101.688 5.557 159.141 1.00108.32 A C -ATOM 10205 CE LYS B1672 -102.509 5.799 157.887 1.00108.15 A C -ATOM 10206 NZ LYS B1672 -103.704 4.914 157.824 1.00110.20 A N -ATOM 10207 N ILE B1673 -96.741 5.787 161.801 1.00 91.14 A N -ATOM 10208 CA ILE B1673 -95.956 5.404 162.968 1.00 92.92 A C -ATOM 10209 C ILE B1673 -94.486 5.750 162.817 1.00100.48 A C -ATOM 10210 O ILE B1673 -93.703 5.492 163.744 1.00 97.37 A O -ATOM 10211 CB ILE B1673 -96.120 3.905 163.285 1.00 91.00 A C -ATOM 10212 CG1 ILE B1673 -95.400 3.056 162.235 1.00 91.02 A C -ATOM 10213 CG2 ILE B1673 -97.593 3.534 163.351 1.00 93.53 A C -ATOM 10214 CD1 ILE B1673 -95.498 1.567 162.485 1.00 90.06 A C -ATOM 10215 N HIS B1674 -94.085 6.327 161.681 1.00103.39 A N -ATOM 10216 CA HIS B1674 -92.693 6.700 161.419 1.00 91.67 A C -ATOM 10217 C HIS B1674 -91.765 5.492 161.545 1.00 88.39 A C -ATOM 10218 O HIS B1674 -90.758 5.522 162.255 1.00 97.20 A O -ATOM 10219 CB HIS B1674 -92.245 7.840 162.338 1.00 95.09 A C -ATOM 10220 CG HIS B1674 -92.992 9.119 162.121 1.00111.26 A C -ATOM 10221 CD2 HIS B1674 -93.941 9.735 162.865 1.00114.96 A C -ATOM 10222 ND1 HIS B1674 -92.792 9.920 161.017 1.00118.81 A N -ATOM 10223 CE1 HIS B1674 -93.583 10.975 161.091 1.00114.82 A C -ATOM 10224 NE2 HIS B1674 -94.291 10.887 162.203 1.00117.52 A N -ATOM 10225 N ALA B1675 -92.118 4.419 160.842 1.00 81.92 A N -ATOM 10226 CA ALA B1675 -91.331 3.195 160.864 1.00 91.81 A C -ATOM 10227 C ALA B1675 -91.683 2.362 159.642 1.00 90.21 A C -ATOM 10228 O ALA B1675 -92.738 2.540 159.028 1.00 86.29 A O -ATOM 10229 CB ALA B1675 -91.567 2.394 162.149 1.00 94.71 A C -ATOM 10230 N TYR B1676 -90.780 1.448 159.298 1.00 94.89 A N -ATOM 10231 CA TYR B1676 -90.990 0.535 158.184 1.00 92.31 A C -ATOM 10232 C TYR B1676 -91.627 -0.757 158.679 1.00 94.08 A C -ATOM 10233 O TYR B1676 -91.221 -1.312 159.704 1.00 83.67 A O -ATOM 10234 CB TYR B1676 -89.670 0.226 157.475 1.00 95.90 A C -ATOM 10235 CG TYR B1676 -89.094 1.390 156.701 1.00 86.84 A C -ATOM 10236 CD1 TYR B1676 -88.286 2.331 157.323 1.00 91.55 A C -ATOM 10237 CD2 TYR B1676 -89.356 1.545 155.346 1.00 81.87 A C -ATOM 10238 CE1 TYR B1676 -87.756 3.395 156.619 1.00 90.84 A C -ATOM 10239 CE2 TYR B1676 -88.830 2.606 154.634 1.00 88.20 A C -ATOM 10240 CZ TYR B1676 -88.031 3.527 155.275 1.00 85.85 A C -ATOM 10241 OH TYR B1676 -87.505 4.585 154.571 1.00 92.81 A O -ATOM 10242 N VAL B1677 -92.630 -1.228 157.944 1.00102.51 A N -ATOM 10243 CA VAL B1677 -93.329 -2.464 158.268 1.00101.37 A C -ATOM 10244 C VAL B1677 -93.132 -3.450 157.125 1.00 90.76 A C -ATOM 10245 O VAL B1677 -92.971 -3.061 155.964 1.00 89.44 A O -ATOM 10246 CB VAL B1677 -94.830 -2.226 158.534 1.00 97.03 A C -ATOM 10247 CG1 VAL B1677 -95.025 -1.515 159.864 1.00101.55 A C -ATOM 10248 CG2 VAL B1677 -95.446 -1.423 157.402 1.00 83.62 A C -ATOM 10249 N ASP B1678 -93.148 -4.735 157.466 1.00 88.18 A N -ATOM 10250 CA ASP B1678 -92.898 -5.780 156.487 1.00 91.67 A C -ATOM 10251 C ASP B1678 -94.031 -5.859 155.467 1.00 93.24 A C -ATOM 10252 O ASP B1678 -95.131 -5.336 155.672 1.00 99.14 A O -ATOM 10253 CB ASP B1678 -92.736 -7.134 157.178 1.00 94.90 A C -ATOM 10254 CG ASP B1678 -91.683 -7.113 158.266 1.00100.99 A C -ATOM 10255 OD1 ASP B1678 -90.936 -6.116 158.356 1.00 96.68 A O -ATOM 10256 OD2 ASP B1678 -91.607 -8.095 159.034 1.00100.55 A O -ATOM 10257 N TYR B1679 -93.743 -6.521 154.348 1.00 83.73 A N -ATOM 10258 CA TYR B1679 -94.784 -6.828 153.383 1.00 81.78 A C -ATOM 10259 C TYR B1679 -95.823 -7.746 154.021 1.00 87.67 A C -ATOM 10260 O TYR B1679 -95.485 -8.596 154.852 1.00 90.15 A O -ATOM 10261 CB TYR B1679 -94.204 -7.524 152.151 1.00 82.09 A C -ATOM 10262 CG TYR B1679 -93.543 -6.628 151.129 1.00 80.60 A C -ATOM 10263 CD1 TYR B1679 -93.423 -5.260 151.334 1.00 82.02 A C -ATOM 10264 CD2 TYR B1679 -93.053 -7.159 149.943 1.00 74.19 A C -ATOM 10265 CE1 TYR B1679 -92.817 -4.450 150.389 1.00 78.57 A C -ATOM 10266 CE2 TYR B1679 -92.454 -6.361 148.995 1.00 72.38 A C -ATOM 10267 CZ TYR B1679 -92.337 -5.009 149.221 1.00 79.23 A C -ATOM 10268 OH TYR B1679 -91.735 -4.219 148.270 1.00 74.88 A O -ATOM 10269 N PRO B1680 -97.096 -7.599 153.660 1.00 85.98 A N -ATOM 10270 CA PRO B1680 -98.060 -8.656 153.975 1.00 75.45 A C -ATOM 10271 C PRO B1680 -97.648 -9.944 153.279 1.00 79.48 A C -ATOM 10272 O PRO B1680 -97.235 -9.936 152.118 1.00 84.48 A O -ATOM 10273 CB PRO B1680 -99.388 -8.109 153.436 1.00 72.77 A C -ATOM 10274 CG PRO B1680 -99.009 -7.023 152.482 1.00 76.18 A C -ATOM 10275 CD PRO B1680 -97.728 -6.448 152.995 1.00 84.02 A C -ATOM 10276 N ILE B1681 -97.742 -11.057 154.013 1.00 85.67 A N -ATOM 10277 CA ILE B1681 -97.203 -12.323 153.521 1.00 79.83 A C -ATOM 10278 C ILE B1681 -97.838 -12.713 152.193 1.00 84.27 A C -ATOM 10279 O ILE B1681 -97.182 -13.317 151.336 1.00 76.15 A O -ATOM 10280 CB ILE B1681 -97.377 -13.425 154.587 1.00 71.16 A C -ATOM 10281 CG1 ILE B1681 -96.822 -14.760 154.085 1.00 71.84 A C -ATOM 10282 CG2 ILE B1681 -98.837 -13.559 154.994 1.00 93.15 A C -ATOM 10283 CD1 ILE B1681 -95.349 -14.719 153.739 1.00 71.14 A C -ATOM 10284 N TYR B1682 -99.106 -12.354 151.982 1.00 87.87 A N -ATOM 10285 CA TYR B1682 -99.766 -12.681 150.725 1.00 93.72 A C -ATOM 10286 C TYR B1682 -99.326 -11.786 149.574 1.00 89.58 A C -ATOM 10287 O TYR B1682 -99.459 -12.189 148.413 1.00 90.61 A O -ATOM 10288 CB TYR B1682 -101.286 -12.615 150.888 1.00106.28 A C -ATOM 10289 CG TYR B1682 -101.791 -11.463 151.728 1.00103.95 A C -ATOM 10290 CD1 TYR B1682 -102.030 -10.217 151.163 1.00 94.77 A C -ATOM 10291 CD2 TYR B1682 -102.048 -11.629 153.084 1.00100.01 A C -ATOM 10292 CE1 TYR B1682 -102.500 -9.164 151.927 1.00108.47 A C -ATOM 10293 CE2 TYR B1682 -102.517 -10.582 153.855 1.00107.03 A C -ATOM 10294 CZ TYR B1682 -102.742 -9.352 153.272 1.00118.18 A C -ATOM 10295 OH TYR B1682 -103.209 -8.308 154.037 1.00109.00 A O -ATOM 10296 N ASP B1683 -98.815 -10.586 149.860 1.00 84.02 A N -ATOM 10297 CA ASP B1683 -98.174 -9.802 148.810 1.00 71.13 A C -ATOM 10298 C ASP B1683 -96.917 -10.498 148.307 1.00 76.13 A C -ATOM 10299 O ASP B1683 -96.657 -10.528 147.099 1.00 75.90 A O -ATOM 10300 CB ASP B1683 -97.837 -8.400 149.317 1.00 62.65 A C -ATOM 10301 CG ASP B1683 -98.945 -7.402 149.054 1.00 77.29 A C -ATOM 10302 OD1 ASP B1683 -100.029 -7.819 148.598 1.00 91.18 A O -ATOM 10303 OD2 ASP B1683 -98.728 -6.196 149.301 1.00 80.24 A O -ATOM 10304 N VAL B1684 -96.131 -11.069 149.221 1.00 81.86 A N -ATOM 10305 CA VAL B1684 -94.937 -11.808 148.828 1.00 79.09 A C -ATOM 10306 C VAL B1684 -95.317 -13.083 148.087 1.00 83.10 A C -ATOM 10307 O VAL B1684 -94.685 -13.449 147.089 1.00 78.63 A O -ATOM 10308 CB VAL B1684 -94.067 -12.102 150.065 1.00 66.60 A C -ATOM 10309 CG1 VAL B1684 -92.967 -13.093 149.727 1.00 68.98 A C -ATOM 10310 CG2 VAL B1684 -93.477 -10.812 150.614 1.00 60.19 A C -ATOM 10311 N LEU B1685 -96.361 -13.774 148.555 1.00 87.08 A N -ATOM 10312 CA LEU B1685 -96.796 -15.007 147.904 1.00 88.11 A C -ATOM 10313 C LEU B1685 -97.157 -14.763 146.444 1.00 87.63 A C -ATOM 10314 O LEU B1685 -96.693 -15.478 145.550 1.00 89.51 A O -ATOM 10315 CB LEU B1685 -97.984 -15.608 148.657 1.00 96.40 A C -ATOM 10316 CG LEU B1685 -97.721 -16.203 150.042 1.00 79.98 A C -ATOM 10317 CD1 LEU B1685 -99.026 -16.647 150.684 1.00 86.43 A C -ATOM 10318 CD2 LEU B1685 -96.746 -17.364 149.950 1.00 74.98 A C -ATOM 10319 N GLN B1686 -97.983 -13.745 146.184 1.00 87.63 A N -ATOM 10320 CA GLN B1686 -98.396 -13.461 144.813 1.00 93.62 A C -ATOM 10321 C GLN B1686 -97.221 -13.029 143.946 1.00 91.04 A C -ATOM 10322 O GLN B1686 -97.222 -13.282 142.736 1.00 92.58 A O -ATOM 10323 CB GLN B1686 -99.486 -12.389 144.803 1.00 93.61 A C -ATOM 10324 CG GLN B1686 -100.248 -12.293 143.490 1.00 93.77 A C -ATOM 10325 CD GLN B1686 -101.216 -13.444 143.289 1.00101.54 A C -ATOM 10326 NE2 GLN B1686 -101.742 -13.570 142.076 1.00110.60 A N -ATOM 10327 OE1 GLN B1686 -101.488 -14.212 144.213 1.00 95.65 A O -ATOM 10328 N MET B1687 -96.217 -12.379 144.538 1.00 85.51 A N -ATOM 10329 CA MET B1687 -95.032 -12.002 143.774 1.00 82.36 A C -ATOM 10330 C MET B1687 -94.254 -13.235 143.330 1.00 77.34 A C -ATOM 10331 O MET B1687 -93.838 -13.335 142.170 1.00 76.87 A O -ATOM 10332 CB MET B1687 -94.144 -11.073 144.602 1.00 84.88 A C -ATOM 10333 CG MET B1687 -94.705 -9.672 144.780 1.00 86.04 A C -ATOM 10334 SD MET B1687 -93.640 -8.623 145.787 1.00 80.05 A S -ATOM 10335 CE MET B1687 -94.620 -7.125 145.869 1.00 70.00 A C -ATOM 10336 N VAL B1688 -94.055 -14.191 144.242 1.00 75.36 A N -ATOM 10337 CA VAL B1688 -93.339 -15.416 143.896 1.00 74.75 A C -ATOM 10338 C VAL B1688 -94.096 -16.201 142.834 1.00 75.63 A C -ATOM 10339 O VAL B1688 -93.485 -16.863 141.985 1.00 73.97 A O -ATOM 10340 CB VAL B1688 -93.097 -16.264 145.161 1.00 75.65 A C -ATOM 10341 CG1 VAL B1688 -92.281 -17.499 144.827 1.00 65.08 A C -ATOM 10342 CG2 VAL B1688 -92.398 -15.440 146.228 1.00 78.25 A C -ATOM 10343 N GLY B1689 -95.429 -16.132 142.850 1.00 84.30 A N -ATOM 10344 CA GLY B1689 -96.228 -16.856 141.877 1.00 87.42 A C -ATOM 10345 C GLY B1689 -96.013 -16.415 140.445 1.00 82.19 A C -ATOM 10346 O GLY B1689 -96.305 -17.180 139.520 1.00 95.37 A O -ATOM 10347 N HIS B1690 -95.503 -15.199 140.236 1.00 77.29 A N -ATOM 10348 CA HIS B1690 -95.243 -14.713 138.886 1.00 78.67 A C -ATOM 10349 C HIS B1690 -94.057 -15.404 138.226 1.00 74.58 A C -ATOM 10350 O HIS B1690 -93.801 -15.156 137.043 1.00 77.63 A O -ATOM 10351 CB HIS B1690 -95.019 -13.200 138.905 1.00 74.43 A C -ATOM 10352 CG HIS B1690 -96.273 -12.407 139.110 1.00 74.61 A C -ATOM 10353 CD2 HIS B1690 -96.836 -11.424 138.370 1.00 77.48 A C -ATOM 10354 ND1 HIS B1690 -97.105 -12.596 140.193 1.00 84.52 A N -ATOM 10355 CE1 HIS B1690 -98.127 -11.763 140.111 1.00 90.90 A C -ATOM 10356 NE2 HIS B1690 -97.988 -11.040 139.014 1.00 91.44 A N -ATOM 10357 N ALA B1691 -93.331 -16.251 138.952 1.00 71.19 A N -ATOM 10358 CA ALA B1691 -92.257 -17.053 138.368 1.00 74.79 A C -ATOM 10359 C ALA B1691 -92.796 -18.419 137.941 1.00 90.34 A C -ATOM 10360 O ALA B1691 -92.352 -19.474 138.393 1.00 99.68 A O -ATOM 10361 CB ALA B1691 -91.102 -17.191 139.353 1.00 72.60 A C -ATOM 10362 N ASN B1692 -93.782 -18.377 137.046 1.00 89.04 A N -ATOM 10363 CA ASN B1692 -94.488 -19.577 136.604 1.00 92.33 A C -ATOM 10364 C ASN B1692 -94.784 -19.447 135.117 1.00 99.55 A C -ATOM 10365 O ASN B1692 -95.659 -18.670 134.722 1.00106.33 A O -ATOM 10366 CB ASN B1692 -95.780 -19.778 137.396 1.00102.94 A C -ATOM 10367 CG ASN B1692 -96.563 -20.992 136.940 1.00113.91 A C -ATOM 10368 ND2 ASN B1692 -96.408 -22.099 137.658 1.00107.64 A N -ATOM 10369 OD1 ASN B1692 -97.307 -20.935 135.961 1.00119.09 A O -ATOM 10370 N ARG B1693 -94.058 -20.203 134.295 1.00105.27 A N -ATOM 10371 CA ARG B1693 -94.318 -20.274 132.858 1.00107.14 A C -ATOM 10372 C ARG B1693 -94.263 -21.735 132.441 1.00111.50 A C -ATOM 10373 O ARG B1693 -93.207 -22.247 132.047 1.00 97.87 A O -ATOM 10374 CB ARG B1693 -93.321 -19.432 132.060 1.00 92.73 A C -ATOM 10375 CG ARG B1693 -93.291 -17.961 132.450 1.00 87.31 A C -ATOM 10376 CD ARG B1693 -92.831 -17.088 131.293 1.00 98.61 A C -ATOM 10377 NE ARG B1693 -91.586 -17.568 130.701 1.00 99.41 A N -ATOM 10378 CZ ARG B1693 -90.995 -17.009 129.650 1.00 95.70 A C -ATOM 10379 NH1 ARG B1693 -89.864 -17.513 129.176 1.00 94.44 A N -ATOM 10380 NH2 ARG B1693 -91.535 -15.945 129.072 1.00 96.84 A N -ATOM 10381 N PRO B1694 -95.392 -22.445 132.517 1.00115.91 A N -ATOM 10382 CA PRO B1694 -95.369 -23.882 132.205 1.00111.41 A C -ATOM 10383 C PRO B1694 -95.153 -24.179 130.733 1.00109.22 A C -ATOM 10384 O PRO B1694 -94.552 -25.210 130.405 1.00107.39 A O -ATOM 10385 CB PRO B1694 -96.746 -24.364 132.683 1.00109.32 A C -ATOM 10386 CG PRO B1694 -97.616 -23.155 132.573 1.00104.85 A C -ATOM 10387 CD PRO B1694 -96.736 -21.979 132.902 1.00103.68 A C -ATOM 10388 N LEU B1695 -95.622 -23.311 129.836 1.00104.54 A N -ATOM 10389 CA LEU B1695 -95.463 -23.571 128.409 1.00109.98 A C -ATOM 10390 C LEU B1695 -94.032 -23.334 127.947 1.00112.45 A C -ATOM 10391 O LEU B1695 -93.554 -24.024 127.039 1.00117.33 A O -ATOM 10392 CB LEU B1695 -96.428 -22.699 127.605 1.00114.29 A C -ATOM 10393 CG LEU B1695 -97.894 -22.699 128.045 1.00115.94 A C -ATOM 10394 CD1 LEU B1695 -98.714 -21.759 127.175 1.00 98.12 A C -ATOM 10395 CD2 LEU B1695 -98.469 -24.106 128.009 1.00106.46 A C -ATOM 10396 N GLN B1696 -93.334 -22.375 128.554 1.00110.62 A N -ATOM 10397 CA GLN B1696 -92.006 -21.974 128.110 1.00101.78 A C -ATOM 10398 C GLN B1696 -90.906 -22.473 129.039 1.00104.12 A C -ATOM 10399 O GLN B1696 -90.065 -23.278 128.628 1.00104.88 A O -ATOM 10400 CB GLN B1696 -91.936 -20.445 127.979 1.00 99.76 A C -ATOM 10401 CG GLN B1696 -93.049 -19.826 127.142 1.00 95.48 A C -ATOM 10402 CD GLN B1696 -94.283 -19.487 127.959 1.00108.59 A C -ATOM 10403 NE2 GLN B1696 -94.977 -18.424 127.568 1.00112.31 A N -ATOM 10404 OE1 GLN B1696 -94.608 -20.170 128.931 1.00109.89 A O -ATOM 10405 N ASP B1697 -90.890 -22.015 130.287 1.00111.05 A N -ATOM 10406 CA ASP B1697 -89.787 -22.308 131.189 1.00114.41 A C -ATOM 10407 C ASP B1697 -89.928 -23.694 131.807 1.00112.35 A C -ATOM 10408 O ASP B1697 -91.034 -24.172 132.077 1.00112.86 A O -ATOM 10409 CB ASP B1697 -89.710 -21.256 132.295 1.00107.81 A C -ATOM 10410 CG ASP B1697 -89.649 -19.845 131.751 1.00108.60 A C -ATOM 10411 OD1 ASP B1697 -89.090 -19.654 130.651 1.00105.53 A O -ATOM 10412 OD2 ASP B1697 -90.166 -18.927 132.420 1.00107.65 A O -ATOM 10413 N ASP B1698 -88.783 -24.338 132.032 1.00107.10 A N -ATOM 10414 CA ASP B1698 -88.747 -25.632 132.700 1.00110.43 A C -ATOM 10415 C ASP B1698 -88.773 -25.516 134.217 1.00115.19 A C -ATOM 10416 O ASP B1698 -88.972 -26.530 134.895 1.00114.79 A O -ATOM 10417 CB ASP B1698 -87.501 -26.412 132.271 1.00110.26 A C -ATOM 10418 CG ASP B1698 -87.787 -27.408 131.164 1.00128.70 A C -ATOM 10419 OD1 ASP B1698 -88.811 -28.117 131.251 1.00135.40 A O -ATOM 10420 OD2 ASP B1698 -86.987 -27.482 130.208 1.00132.99 A O -ATOM 10421 N GLU B1699 -88.579 -24.317 134.763 1.00114.12 A N -ATOM 10422 CA GLU B1699 -88.561 -24.134 136.207 1.00104.36 A C -ATOM 10423 C GLU B1699 -88.836 -22.672 136.524 1.00103.08 A C -ATOM 10424 O GLU B1699 -88.647 -21.787 135.685 1.00102.74 A O -ATOM 10425 CB GLU B1699 -87.222 -24.568 136.816 1.00103.38 A C -ATOM 10426 CG GLU B1699 -86.050 -23.657 136.474 1.00 97.55 A C -ATOM 10427 CD GLU B1699 -85.532 -23.866 135.065 1.00109.77 A C -ATOM 10428 OE1 GLU B1699 -85.567 -25.017 134.582 1.00125.75 A O -ATOM 10429 OE2 GLU B1699 -85.089 -22.879 134.440 1.00111.00 A O -ATOM 10430 N GLY B1700 -89.289 -22.436 137.751 1.00100.61 A N -ATOM 10431 CA GLY B1700 -89.495 -21.096 138.267 1.00 95.59 A C -ATOM 10432 C GLY B1700 -88.414 -20.761 139.276 1.00 97.81 A C -ATOM 10433 O GLY B1700 -87.933 -21.635 140.000 1.00102.61 A O -ATOM 10434 N ARG B1701 -88.029 -19.488 139.321 1.00 95.21 A N -ATOM 10435 CA ARG B1701 -86.953 -19.041 140.197 1.00 85.39 A C -ATOM 10436 C ARG B1701 -87.341 -17.711 140.819 1.00 86.96 A C -ATOM 10437 O ARG B1701 -87.668 -16.761 140.103 1.00 86.06 A O -ATOM 10438 CB ARG B1701 -85.635 -18.912 139.428 1.00 77.56 A C -ATOM 10439 CG ARG B1701 -84.951 -20.242 139.173 1.00 88.49 A C -ATOM 10440 CD ARG B1701 -83.844 -20.117 138.142 1.00 89.67 A C -ATOM 10441 NE ARG B1701 -82.997 -21.306 138.117 1.00 96.07 A N -ATOM 10442 CZ ARG B1701 -82.119 -21.578 137.158 1.00 99.75 A C -ATOM 10443 NH1 ARG B1701 -81.969 -20.744 136.138 1.00 97.67 A N -ATOM 10444 NH2 ARG B1701 -81.391 -22.685 137.219 1.00111.01 A N -ATOM 10445 N CYS B1702 -87.310 -17.646 142.146 1.00 88.77 A N -ATOM 10446 CA CYS B1702 -87.581 -16.417 142.874 1.00 83.03 A C -ATOM 10447 C CYS B1702 -86.428 -16.128 143.821 1.00 87.70 A C -ATOM 10448 O CYS B1702 -85.940 -17.026 144.513 1.00 95.20 A O -ATOM 10449 CB CYS B1702 -88.890 -16.501 143.664 1.00 76.08 A C -ATOM 10450 SG CYS B1702 -89.186 -15.071 144.728 1.00 85.90 A S -ATOM 10451 N VAL B1703 -85.994 -14.872 143.843 1.00 85.67 A N -ATOM 10452 CA VAL B1703 -84.929 -14.415 144.726 1.00 73.20 A C -ATOM 10453 C VAL B1703 -85.508 -13.322 145.609 1.00 89.13 A C -ATOM 10454 O VAL B1703 -85.857 -12.238 145.122 1.00 87.32 A O -ATOM 10455 CB VAL B1703 -83.708 -13.908 143.948 1.00 69.32 A C -ATOM 10456 CG1 VAL B1703 -82.737 -13.210 144.887 1.00 78.02 A C -ATOM 10457 CG2 VAL B1703 -83.026 -15.061 143.236 1.00 85.29 A C -ATOM 10458 N ILE B1704 -85.618 -13.602 146.904 1.00 87.17 A N -ATOM 10459 CA ILE B1704 -86.108 -12.638 147.879 1.00 76.18 A C -ATOM 10460 C ILE B1704 -84.908 -11.993 148.554 1.00 74.85 A C -ATOM 10461 O ILE B1704 -84.081 -12.682 149.164 1.00 78.54 A O -ATOM 10462 CB ILE B1704 -87.034 -13.296 148.912 1.00 75.56 A C -ATOM 10463 CG1 ILE B1704 -88.350 -13.708 148.252 1.00 95.23 A C -ATOM 10464 CG2 ILE B1704 -87.284 -12.349 150.079 1.00 59.47 A C -ATOM 10465 CD1 ILE B1704 -89.463 -13.973 149.231 1.00 89.83 A C -ATOM 10466 N MET B1705 -84.808 -10.674 148.437 1.00 74.17 A N -ATOM 10467 CA MET B1705 -83.773 -9.893 149.099 1.00 75.75 A C -ATOM 10468 C MET B1705 -84.425 -9.114 150.233 1.00 77.94 A C -ATOM 10469 O MET B1705 -85.303 -8.278 149.992 1.00 71.89 A O -ATOM 10470 CB MET B1705 -83.079 -8.958 148.110 1.00 71.71 A C -ATOM 10471 CG MET B1705 -82.353 -9.696 146.995 1.00 75.89 A C -ATOM 10472 SD MET B1705 -81.588 -8.609 145.779 1.00 75.40 A S -ATOM 10473 CE MET B1705 -80.676 -9.800 144.801 1.00 67.08 A C -ATOM 10474 N CYS B1706 -84.012 -9.401 151.464 1.00 73.84 A N -ATOM 10475 CA CYS B1706 -84.643 -8.815 152.634 1.00 78.24 A C -ATOM 10476 C CYS B1706 -83.595 -8.549 153.703 1.00 79.39 A C -ATOM 10477 O CYS B1706 -82.479 -9.071 153.654 1.00 84.24 A O -ATOM 10478 CB CYS B1706 -85.743 -9.725 153.196 1.00 73.82 A C -ATOM 10479 SG CYS B1706 -85.156 -11.334 153.776 1.00105.98 A S -ATOM 10480 N GLN B1707 -83.976 -7.719 154.670 1.00 81.21 A N -ATOM 10481 CA GLN B1707 -83.135 -7.494 155.836 1.00 79.19 A C -ATOM 10482 C GLN B1707 -82.930 -8.804 156.586 1.00 83.78 A C -ATOM 10483 O GLN B1707 -83.846 -9.623 156.697 1.00 90.73 A O -ATOM 10484 CB GLN B1707 -83.776 -6.445 156.747 1.00 77.56 A C -ATOM 10485 CG GLN B1707 -82.996 -6.138 158.013 1.00 74.47 A C -ATOM 10486 CD GLN B1707 -83.627 -5.023 158.823 1.00 73.17 A C -ATOM 10487 NE2 GLN B1707 -83.081 -4.769 160.006 1.00 78.79 A N -ATOM 10488 OE1 GLN B1707 -84.596 -4.398 158.390 1.00 61.79 A O -ATOM 10489 N GLY B1708 -81.710 -9.002 157.093 1.00 82.92 A N -ATOM 10490 CA GLY B1708 -81.383 -10.252 157.761 1.00 83.83 A C -ATOM 10491 C GLY B1708 -82.296 -10.574 158.927 1.00 81.03 A C -ATOM 10492 O GLY B1708 -82.483 -11.745 159.268 1.00 85.10 A O -ATOM 10493 N SER B1709 -82.882 -9.549 159.549 1.00 74.70 A N -ATOM 10494 CA SER B1709 -83.814 -9.775 160.646 1.00 78.25 A C -ATOM 10495 C SER B1709 -85.101 -10.446 160.185 1.00 85.29 A C -ATOM 10496 O SER B1709 -85.820 -11.013 161.014 1.00 76.44 A O -ATOM 10497 CB SER B1709 -84.139 -8.452 161.338 1.00 79.04 A C -ATOM 10498 OG SER B1709 -84.789 -7.558 160.452 1.00 84.76 A O -ATOM 10499 N LYS B1710 -85.406 -10.397 158.890 1.00 90.02 A N -ATOM 10500 CA LYS B1710 -86.614 -11.001 158.350 1.00 77.52 A C -ATOM 10501 C LYS B1710 -86.335 -12.233 157.501 1.00 75.64 A C -ATOM 10502 O LYS B1710 -87.272 -12.791 156.921 1.00 79.77 A O -ATOM 10503 CB LYS B1710 -87.393 -9.973 157.521 1.00 71.58 A C -ATOM 10504 CG LYS B1710 -87.653 -8.658 158.240 1.00 73.99 A C -ATOM 10505 CD LYS B1710 -88.466 -8.869 159.507 1.00 93.23 A C -ATOM 10506 CE LYS B1710 -88.666 -7.562 160.259 1.00 94.83 A C -ATOM 10507 NZ LYS B1710 -89.519 -7.741 161.467 1.00 83.87 A N -ATOM 10508 N LYS B1711 -85.079 -12.679 157.416 1.00 75.94 A N -ATOM 10509 CA LYS B1711 -84.750 -13.799 156.540 1.00 73.11 A C -ATOM 10510 C LYS B1711 -85.306 -15.110 157.082 1.00 77.00 A C -ATOM 10511 O LYS B1711 -85.902 -15.897 156.336 1.00 78.55 A O -ATOM 10512 CB LYS B1711 -83.237 -13.898 156.348 1.00 81.89 A C -ATOM 10513 CG LYS B1711 -82.815 -15.098 155.515 1.00 82.25 A C -ATOM 10514 CD LYS B1711 -81.324 -15.095 155.228 1.00 86.47 A C -ATOM 10515 CE LYS B1711 -80.935 -16.288 154.369 1.00 79.40 A C -ATOM 10516 NZ LYS B1711 -79.495 -16.264 153.995 1.00 94.52 A N -ATOM 10517 N ASP B1712 -85.116 -15.368 158.378 1.00 85.17 A N -ATOM 10518 CA ASP B1712 -85.657 -16.583 158.978 1.00 78.68 A C -ATOM 10519 C ASP B1712 -87.178 -16.621 158.922 1.00 77.44 A C -ATOM 10520 O ASP B1712 -87.766 -17.702 159.033 1.00 81.80 A O -ATOM 10521 CB ASP B1712 -85.181 -16.717 160.426 1.00 81.29 A C -ATOM 10522 CG ASP B1712 -83.856 -17.446 160.539 1.00 91.98 A C -ATOM 10523 OD1 ASP B1712 -83.604 -18.356 159.721 1.00 90.05 A O -ATOM 10524 OD2 ASP B1712 -83.067 -17.113 161.449 1.00 92.47 A O -ATOM 10525 N PHE B1713 -87.825 -15.466 158.752 1.00 75.16 A N -ATOM 10526 CA PHE B1713 -89.274 -15.438 158.589 1.00 78.37 A C -ATOM 10527 C PHE B1713 -89.688 -16.068 157.264 1.00 84.72 A C -ATOM 10528 O PHE B1713 -90.524 -16.978 157.231 1.00 93.37 A O -ATOM 10529 CB PHE B1713 -89.778 -13.998 158.689 1.00 87.86 A C -ATOM 10530 CG PHE B1713 -91.221 -13.829 158.313 1.00 81.19 A C -ATOM 10531 CD1 PHE B1713 -92.215 -14.497 159.007 1.00 85.78 A C -ATOM 10532 CD2 PHE B1713 -91.584 -12.995 157.269 1.00 79.95 A C -ATOM 10533 CE1 PHE B1713 -93.544 -14.339 158.664 1.00 88.48 A C -ATOM 10534 CE2 PHE B1713 -92.910 -12.833 156.921 1.00 80.39 A C -ATOM 10535 CZ PHE B1713 -93.892 -13.507 157.619 1.00 87.92 A C -ATOM 10536 N PHE B1714 -89.106 -15.598 156.157 1.00 91.00 A N -ATOM 10537 CA PHE B1714 -89.407 -16.172 154.851 1.00 82.55 A C -ATOM 10538 C PHE B1714 -88.817 -17.565 154.679 1.00 87.33 A C -ATOM 10539 O PHE B1714 -89.291 -18.323 153.826 1.00 94.67 A O -ATOM 10540 CB PHE B1714 -88.889 -15.262 153.735 1.00 71.39 A C -ATOM 10541 CG PHE B1714 -89.506 -13.895 153.729 1.00 72.65 A C -ATOM 10542 CD1 PHE B1714 -90.779 -13.698 153.219 1.00 77.03 A C -ATOM 10543 CD2 PHE B1714 -88.811 -12.804 154.221 1.00 65.12 A C -ATOM 10544 CE1 PHE B1714 -91.349 -12.440 153.208 1.00 69.78 A C -ATOM 10545 CE2 PHE B1714 -89.375 -11.543 154.213 1.00 63.33 A C -ATOM 10546 CZ PHE B1714 -90.646 -11.362 153.705 1.00 68.41 A C -ATOM 10547 N LYS B1715 -87.798 -17.918 155.466 1.00 85.92 A N -ATOM 10548 CA LYS B1715 -87.123 -19.202 155.319 1.00 91.51 A C -ATOM 10549 C LYS B1715 -88.018 -20.392 155.637 1.00 99.13 A C -ATOM 10550 O LYS B1715 -87.632 -21.527 155.336 1.00104.43 A O -ATOM 10551 CB LYS B1715 -85.879 -19.245 156.209 1.00 95.35 A C -ATOM 10552 CG LYS B1715 -84.575 -18.994 155.468 1.00 93.81 A C -ATOM 10553 CD LYS B1715 -83.843 -20.297 155.187 1.00104.01 A C -ATOM 10554 CE LYS B1715 -82.470 -20.041 154.586 1.00111.32 A C -ATOM 10555 NZ LYS B1715 -81.661 -21.288 154.493 1.00117.86 A N -ATOM 10556 N LYS B1716 -89.191 -20.173 156.232 1.00 95.68 A N -ATOM 10557 CA LYS B1716 -90.089 -21.281 156.547 1.00105.13 A C -ATOM 10558 C LYS B1716 -91.552 -21.024 156.221 1.00103.86 A C -ATOM 10559 O LYS B1716 -92.307 -21.995 156.109 1.00110.52 A O -ATOM 10560 CB LYS B1716 -89.973 -21.662 158.027 1.00110.47 A C -ATOM 10561 CG LYS B1716 -90.652 -20.699 158.983 1.00107.46 A C -ATOM 10562 CD LYS B1716 -90.578 -21.218 160.408 1.00123.25 A C -ATOM 10563 CE LYS B1716 -91.185 -22.608 160.516 1.00125.79 A C -ATOM 10564 NZ LYS B1716 -91.037 -23.181 161.883 1.00109.32 A N -ATOM 10565 N PHE B1717 -91.995 -19.779 156.062 1.00 97.57 A N -ATOM 10566 CA PHE B1717 -93.379 -19.504 155.700 1.00 97.33 A C -ATOM 10567 C PHE B1717 -93.616 -19.547 154.197 1.00104.14 A C -ATOM 10568 O PHE B1717 -94.737 -19.280 153.752 1.00103.08 A O -ATOM 10569 CB PHE B1717 -93.819 -18.146 156.255 1.00 95.03 A C -ATOM 10570 CG PHE B1717 -94.354 -18.212 157.657 1.00112.79 A C -ATOM 10571 CD1 PHE B1717 -94.015 -19.264 158.493 1.00114.18 A C -ATOM 10572 CD2 PHE B1717 -95.210 -17.234 158.133 1.00112.41 A C -ATOM 10573 CE1 PHE B1717 -94.508 -19.330 159.782 1.00113.59 A C -ATOM 10574 CE2 PHE B1717 -95.708 -17.295 159.421 1.00112.03 A C -ATOM 10575 CZ PHE B1717 -95.356 -18.345 160.246 1.00114.92 A C -ATOM 10576 N LEU B1718 -92.595 -19.873 153.410 1.00102.14 A N -ATOM 10577 CA LEU B1718 -92.740 -20.071 151.976 1.00 95.42 A C -ATOM 10578 C LEU B1718 -92.436 -21.491 151.533 1.00100.61 A C -ATOM 10579 O LEU B1718 -93.031 -21.959 150.560 1.00106.85 A O -ATOM 10580 CB LEU B1718 -91.830 -19.102 151.207 1.00102.70 A C -ATOM 10581 CG LEU B1718 -91.959 -17.629 151.598 1.00 96.75 A C -ATOM 10582 CD1 LEU B1718 -91.082 -16.771 150.710 1.00 90.44 A C -ATOM 10583 CD2 LEU B1718 -93.408 -17.172 151.526 1.00 86.31 A C -ATOM 10584 N TYR B1719 -91.526 -22.187 152.218 1.00 94.28 A N -ATOM 10585 CA TYR B1719 -91.290 -23.599 151.951 1.00103.27 A C -ATOM 10586 C TYR B1719 -92.387 -24.487 152.524 1.00107.83 A C -ATOM 10587 O TYR B1719 -92.579 -25.606 152.038 1.00113.44 A O -ATOM 10588 CB TYR B1719 -89.937 -24.030 152.528 1.00109.26 A C -ATOM 10589 CG TYR B1719 -88.728 -23.485 151.795 1.00108.60 A C -ATOM 10590 CD1 TYR B1719 -88.419 -22.130 151.828 1.00104.37 A C -ATOM 10591 CD2 TYR B1719 -87.887 -24.330 151.082 1.00115.44 A C -ATOM 10592 CE1 TYR B1719 -87.313 -21.632 151.165 1.00105.68 A C -ATOM 10593 CE2 TYR B1719 -86.778 -23.840 150.415 1.00114.10 A C -ATOM 10594 CZ TYR B1719 -86.496 -22.491 150.460 1.00103.94 A C -ATOM 10595 OH TYR B1719 -85.394 -21.999 149.799 1.00 93.16 A O -ATOM 10596 N GLU B1720 -93.102 -24.013 153.537 1.00104.31 A N -ATOM 10597 CA GLU B1720 -94.158 -24.745 154.215 1.00102.28 A C -ATOM 10598 C GLU B1720 -95.526 -24.178 153.860 1.00 98.08 A C -ATOM 10599 O GLU B1720 -95.635 -23.044 153.381 1.00 97.26 A O -ATOM 10600 CB GLU B1720 -93.960 -24.680 155.737 1.00107.65 A C -ATOM 10601 CG GLU B1720 -93.274 -25.893 156.338 1.00111.61 A C -ATOM 10602 CD GLU B1720 -93.213 -25.828 157.852 1.00123.59 A C -ATOM 10603 OE1 GLU B1720 -93.495 -24.747 158.413 1.00113.65 A O -ATOM 10604 OE2 GLU B1720 -92.884 -26.855 158.481 1.00135.72 A O -ATOM 10605 N PRO B1721 -96.598 -24.944 154.071 1.00 94.84 A N -ATOM 10606 CA PRO B1721 -97.942 -24.389 153.879 1.00 94.79 A C -ATOM 10607 C PRO B1721 -98.207 -23.240 154.840 1.00 95.37 A C -ATOM 10608 O PRO B1721 -97.614 -23.149 155.916 1.00100.23 A O -ATOM 10609 CB PRO B1721 -98.866 -25.582 154.157 1.00102.88 A C -ATOM 10610 CG PRO B1721 -98.024 -26.561 154.917 1.00108.29 A C -ATOM 10611 CD PRO B1721 -96.639 -26.382 154.387 1.00 98.92 A C -ATOM 10612 N LEU B1722 -99.115 -22.356 154.435 1.00 96.30 A N -ATOM 10613 CA LEU B1722 -99.385 -21.138 155.188 1.00 96.17 A C -ATOM 10614 C LEU B1722 -100.538 -21.363 156.155 1.00 99.50 A C -ATOM 10615 O LEU B1722 -101.662 -21.633 155.709 1.00108.20 A O -ATOM 10616 CB LEU B1722 -99.718 -19.991 154.248 1.00104.76 A C -ATOM 10617 CG LEU B1722 -100.281 -18.722 154.891 1.00102.40 A C -ATOM 10618 CD1 LEU B1722 -99.265 -18.093 155.833 1.00111.58 A C -ATOM 10619 CD2 LEU B1722 -100.725 -17.727 153.828 1.00 85.46 A C -ATOM 10620 N PRO B1723 -100.317 -21.268 157.464 1.00102.43 A N -ATOM 10621 CA PRO B1723 -101.442 -21.303 158.402 1.00 99.66 A C -ATOM 10622 C PRO B1723 -102.214 -19.995 158.373 1.00 99.66 A C -ATOM 10623 O PRO B1723 -101.646 -18.914 158.197 1.00 99.43 A O -ATOM 10624 CB PRO B1723 -100.765 -21.522 159.758 1.00 95.55 A C -ATOM 10625 CG PRO B1723 -99.413 -20.921 159.585 1.00 96.61 A C -ATOM 10626 CD PRO B1723 -99.020 -21.177 158.156 1.00107.11 A C -ATOM 10627 N VAL B1724 -103.529 -20.103 158.548 1.00103.33 A N -ATOM 10628 CA VAL B1724 -104.423 -18.960 158.425 1.00105.70 A C -ATOM 10629 C VAL B1724 -105.312 -18.869 159.658 1.00 95.59 A C -ATOM 10630 O VAL B1724 -105.698 -19.882 160.249 1.00 84.39 A O -ATOM 10631 CB VAL B1724 -105.277 -19.046 157.140 1.00 99.92 A C -ATOM 10632 CG1 VAL B1724 -104.404 -18.846 155.910 1.00104.65 A C -ATOM 10633 CG2 VAL B1724 -106.005 -20.378 157.071 1.00100.40 A C -ATOM 10634 N GLU B1725 -105.630 -17.635 160.045 1.00 92.64 A N -ATOM 10635 CA GLU B1725 -106.492 -17.347 161.182 1.00 93.37 A C -ATOM 10636 C GLU B1725 -107.513 -16.290 160.782 1.00 90.88 A C -ATOM 10637 O GLU B1725 -107.409 -15.660 159.728 1.00 86.92 A O -ATOM 10638 CB GLU B1725 -105.683 -16.870 162.399 1.00 93.54 A C -ATOM 10639 CG GLU B1725 -104.588 -17.828 162.849 1.00 89.28 A C -ATOM 10640 CD GLU B1725 -105.129 -19.051 163.567 1.00 89.54 A C -ATOM 10641 OE1 GLU B1725 -106.351 -19.112 163.820 1.00 88.32 A O -ATOM 10642 OE2 GLU B1725 -104.326 -19.955 163.881 1.00 78.57 A O -ATOM 10643 N SER B1726 -108.507 -16.092 161.641 1.00 94.66 A N -ATOM 10644 CA SER B1726 -109.576 -15.138 161.386 1.00 95.41 A C -ATOM 10645 C SER B1726 -109.332 -13.835 162.138 1.00 96.15 A C -ATOM 10646 O SER B1726 -108.537 -13.767 163.079 1.00 97.53 A O -ATOM 10647 CB SER B1726 -110.933 -15.726 161.785 1.00 95.23 A C -ATOM 10648 OG SER B1726 -111.966 -14.767 161.638 1.00 93.22 A O -ATOM 10649 N HIS B1727 -110.033 -12.786 161.700 1.00 94.49 A N -ATOM 10650 CA HIS B1727 -109.969 -11.479 162.345 1.00 94.21 A C -ATOM 10651 C HIS B1727 -111.358 -10.867 162.490 1.00 94.54 A C -ATOM 10652 O HIS B1727 -111.508 -9.641 162.446 1.00 92.40 A O -ATOM 10653 CB HIS B1727 -109.058 -10.521 161.571 1.00 99.26 A C -ATOM 10654 CG HIS B1727 -107.597 -10.803 161.741 1.00 94.11 A C -ATOM 10655 CD2 HIS B1727 -106.621 -10.100 162.363 1.00 98.76 A C -ATOM 10656 ND1 HIS B1727 -106.991 -11.932 161.233 1.00 93.74 A N -ATOM 10657 CE1 HIS B1727 -105.705 -11.913 161.535 1.00 97.63 A C -ATOM 10658 NE2 HIS B1727 -105.455 -10.812 162.220 1.00100.23 A N -ATOM 10659 N LEU B1728 -112.382 -11.706 162.666 1.00 91.71 A N -ATOM 10660 CA LEU B1728 -113.749 -11.201 162.730 1.00 92.69 A C -ATOM 10661 C LEU B1728 -114.032 -10.477 164.040 1.00 95.99 A C -ATOM 10662 O LEU B1728 -114.881 -9.579 164.076 1.00104.32 A O -ATOM 10663 CB LEU B1728 -114.743 -12.346 162.538 1.00 91.59 A C -ATOM 10664 CG LEU B1728 -115.667 -12.238 161.325 1.00101.02 A C -ATOM 10665 CD1 LEU B1728 -116.651 -13.395 161.296 1.00 98.26 A C -ATOM 10666 CD2 LEU B1728 -116.401 -10.906 161.331 1.00 90.41 A C -ATOM 10667 N ASP B1729 -113.343 -10.850 165.120 1.00 93.83 A N -ATOM 10668 CA ASP B1729 -113.620 -10.240 166.417 1.00 96.54 A C -ATOM 10669 C ASP B1729 -113.230 -8.767 166.437 1.00105.07 A C -ATOM 10670 O ASP B1729 -113.908 -7.949 167.070 1.00104.46 A O -ATOM 10671 CB ASP B1729 -112.896 -11.008 167.523 1.00 89.26 A C -ATOM 10672 CG ASP B1729 -111.488 -11.409 167.130 1.00 87.02 A C -ATOM 10673 OD1 ASP B1729 -111.234 -11.582 165.920 1.00102.57 A O -ATOM 10674 OD2 ASP B1729 -110.636 -11.555 168.031 1.00 89.55 A O -ATOM 10675 N HIS B1730 -112.148 -8.407 165.748 1.00 98.58 A N -ATOM 10676 CA HIS B1730 -111.699 -7.021 165.701 1.00 92.97 A C -ATOM 10677 C HIS B1730 -112.464 -6.180 164.686 1.00105.69 A C -ATOM 10678 O HIS B1730 -112.196 -4.979 164.573 1.00116.41 A O -ATOM 10679 CB HIS B1730 -110.200 -6.965 165.395 1.00103.95 A C -ATOM 10680 CG HIS B1730 -109.336 -7.446 166.519 1.00107.04 A C -ATOM 10681 CD2 HIS B1730 -108.378 -6.816 167.240 1.00108.75 A C -ATOM 10682 ND1 HIS B1730 -109.411 -8.728 167.020 1.00 96.92 A N -ATOM 10683 CE1 HIS B1730 -108.537 -8.867 168.001 1.00 99.88 A C -ATOM 10684 NE2 HIS B1730 -107.897 -7.722 168.155 1.00106.44 A N -ATOM 10685 N CYS B1731 -113.406 -6.777 163.949 1.00105.38 A N -ATOM 10686 CA CYS B1731 -114.240 -6.076 162.978 1.00 99.56 A C -ATOM 10687 C CYS B1731 -115.603 -6.775 162.969 1.00101.02 A C -ATOM 10688 O CYS B1731 -115.988 -7.471 162.030 1.00 97.86 A O -ATOM 10689 CB CYS B1731 -113.601 -6.054 161.589 1.00 96.99 A C -ATOM 10690 SG CYS B1731 -114.524 -5.117 160.349 1.00131.99 A S -ATOM 10691 N MET B1732 -116.357 -6.582 164.054 1.00104.18 A N -ATOM 10692 CA MET B1732 -117.610 -7.288 164.272 1.00 98.63 A C -ATOM 10693 C MET B1732 -118.824 -6.378 164.391 1.00 94.80 A C -ATOM 10694 O MET B1732 -119.941 -6.835 164.125 1.00 92.27 A O -ATOM 10695 CB MET B1732 -117.516 -8.148 165.545 1.00100.64 A C -ATOM 10696 CG MET B1732 -118.667 -9.121 165.755 1.00 98.09 A C -ATOM 10697 SD MET B1732 -118.461 -10.661 164.843 1.00113.92 A S -ATOM 10698 CE MET B1732 -117.097 -11.403 165.736 1.00 85.20 A C -ATOM 10699 N HIS B1733 -118.641 -5.109 164.760 1.00 97.35 A N -ATOM 10700 CA HIS B1733 -119.781 -4.249 165.065 1.00100.65 A C -ATOM 10701 C HIS B1733 -120.597 -3.936 163.816 1.00105.35 A C -ATOM 10702 O HIS B1733 -121.830 -4.029 163.831 1.00108.01 A O -ATOM 10703 CB HIS B1733 -119.301 -2.959 165.730 1.00100.99 A C -ATOM 10704 CG HIS B1733 -118.282 -3.175 166.804 1.00101.65 A C -ATOM 10705 CD2 HIS B1733 -118.393 -3.164 168.154 1.00 98.23 A C -ATOM 10706 ND1 HIS B1733 -116.957 -3.442 166.532 1.00110.67 A N -ATOM 10707 CE1 HIS B1733 -116.296 -3.586 167.666 1.00106.82 A C -ATOM 10708 NE2 HIS B1733 -117.144 -3.422 168.666 1.00105.09 A N -ATOM 10709 N ASP B1734 -119.927 -3.557 162.724 1.00105.18 A N -ATOM 10710 CA ASP B1734 -120.646 -3.172 161.512 1.00105.01 A C -ATOM 10711 C ASP B1734 -121.471 -4.329 160.962 1.00100.28 A C -ATOM 10712 O ASP B1734 -122.608 -4.134 160.517 1.00 96.06 A O -ATOM 10713 CB ASP B1734 -119.664 -2.666 160.455 1.00112.15 A C -ATOM 10714 CG ASP B1734 -119.303 -1.206 160.646 1.00111.35 A C -ATOM 10715 OD1 ASP B1734 -120.131 -0.455 161.202 1.00109.12 A O -ATOM 10716 OD2 ASP B1734 -118.191 -0.811 160.237 1.00115.34 A O -ATOM 10717 N HIS B1735 -120.917 -5.543 160.987 1.00 98.31 A N -ATOM 10718 CA HIS B1735 -121.659 -6.694 160.485 1.00 99.22 A C -ATOM 10719 C HIS B1735 -122.746 -7.127 161.459 1.00 94.76 A C -ATOM 10720 O HIS B1735 -123.756 -7.704 161.041 1.00103.42 A O -ATOM 10721 CB HIS B1735 -120.699 -7.846 160.191 1.00100.11 A C -ATOM 10722 CG HIS B1735 -119.646 -7.504 159.183 1.00 97.53 A C -ATOM 10723 CD2 HIS B1735 -118.359 -7.113 159.336 1.00104.27 A C -ATOM 10724 ND1 HIS B1735 -119.879 -7.535 157.825 1.00 92.57 A N -ATOM 10725 CE1 HIS B1735 -118.778 -7.186 157.184 1.00102.21 A C -ATOM 10726 NE2 HIS B1735 -117.841 -6.924 158.078 1.00104.07 A N -ATOM 10727 N PHE B1736 -122.563 -6.862 162.754 1.00 92.86 A N -ATOM 10728 CA PHE B1736 -123.647 -7.083 163.706 1.00 97.78 A C -ATOM 10729 C PHE B1736 -124.702 -5.990 163.603 1.00 98.30 A C -ATOM 10730 O PHE B1736 -125.903 -6.278 163.642 1.00101.41 A O -ATOM 10731 CB PHE B1736 -123.098 -7.157 165.132 1.00102.34 A C -ATOM 10732 CG PHE B1736 -122.803 -8.555 165.599 1.00 99.27 A C -ATOM 10733 CD1 PHE B1736 -122.969 -9.637 164.751 1.00 98.66 A C -ATOM 10734 CD2 PHE B1736 -122.372 -8.786 166.895 1.00 89.20 A C -ATOM 10735 CE1 PHE B1736 -122.699 -10.923 165.184 1.00 93.54 A C -ATOM 10736 CE2 PHE B1736 -122.102 -10.069 167.333 1.00 89.41 A C -ATOM 10737 CZ PHE B1736 -122.266 -11.138 166.477 1.00 85.60 A C -ATOM 10738 N ASN B1737 -124.272 -4.733 163.465 1.00 98.05 A N -ATOM 10739 CA ASN B1737 -125.221 -3.633 163.335 1.00 95.80 A C -ATOM 10740 C ASN B1737 -126.060 -3.767 162.072 1.00104.58 A C -ATOM 10741 O ASN B1737 -127.243 -3.408 162.071 1.00108.95 A O -ATOM 10742 CB ASN B1737 -124.477 -2.297 163.344 1.00 95.14 A C -ATOM 10743 CG ASN B1737 -125.384 -1.123 163.040 1.00102.44 A C -ATOM 10744 ND2 ASN B1737 -125.297 -0.608 161.819 1.00104.87 A N -ATOM 10745 OD1 ASN B1737 -126.152 -0.680 163.894 1.00113.66 A O -ATOM 10746 N ALA B1738 -125.473 -4.283 160.992 1.00109.65 A N -ATOM 10747 CA ALA B1738 -126.227 -4.521 159.770 1.00110.57 A C -ATOM 10748 C ALA B1738 -127.082 -5.778 159.847 1.00113.07 A C -ATOM 10749 O ALA B1738 -128.083 -5.876 159.129 1.00115.83 A O -ATOM 10750 CB ALA B1738 -125.278 -4.614 158.573 1.00106.54 A C -ATOM 10751 N GLU B1739 -126.713 -6.735 160.701 1.00109.22 A N -ATOM 10752 CA GLU B1739 -127.505 -7.953 160.834 1.00107.82 A C -ATOM 10753 C GLU B1739 -128.791 -7.704 161.612 1.00112.47 A C -ATOM 10754 O GLU B1739 -129.773 -8.432 161.430 1.00114.10 A O -ATOM 10755 CB GLU B1739 -126.676 -9.043 161.512 1.00105.78 A C -ATOM 10756 CG GLU B1739 -126.643 -10.362 160.759 1.00104.58 A C -ATOM 10757 CD GLU B1739 -125.974 -10.242 159.404 1.00108.51 A C -ATOM 10758 OE1 GLU B1739 -126.683 -10.325 158.379 1.00103.13 A O -ATOM 10759 OE2 GLU B1739 -124.739 -10.061 159.362 1.00118.39 A O -ATOM 10760 N ILE B1740 -128.807 -6.690 162.472 1.00109.12 A N -ATOM 10761 CA ILE B1740 -129.989 -6.391 163.274 1.00112.33 A C -ATOM 10762 C ILE B1740 -130.972 -5.511 162.511 1.00113.67 A C -ATOM 10763 O ILE B1740 -132.188 -5.667 162.650 1.00119.62 A O -ATOM 10764 CB ILE B1740 -129.567 -5.744 164.609 1.00113.02 A C -ATOM 10765 CG1 ILE B1740 -128.563 -6.640 165.337 1.00107.02 A C -ATOM 10766 CG2 ILE B1740 -130.777 -5.494 165.492 1.00120.18 A C -ATOM 10767 CD1 ILE B1740 -128.034 -6.044 166.623 1.00100.08 A C -ATOM 10768 N VAL B1741 -130.470 -4.579 161.697 1.00111.04 A N -ATOM 10769 CA VAL B1741 -131.357 -3.753 160.881 1.00111.16 A C -ATOM 10770 C VAL B1741 -132.107 -4.617 159.876 1.00109.68 A C -ATOM 10771 O VAL B1741 -133.296 -4.401 159.612 1.00111.37 A O -ATOM 10772 CB VAL B1741 -130.560 -2.632 160.187 1.00110.41 A C -ATOM 10773 CG1 VAL B1741 -131.472 -1.800 159.298 1.00110.09 A C -ATOM 10774 CG2 VAL B1741 -129.878 -1.750 161.220 1.00113.84 A C -ATOM 10775 N THR B1742 -131.431 -5.614 159.309 1.00109.24 A N -ATOM 10776 CA THR B1742 -132.063 -6.572 158.411 1.00114.28 A C -ATOM 10777 C THR B1742 -132.809 -7.674 159.154 1.00104.65 A C -ATOM 10778 O THR B1742 -133.256 -8.636 158.519 1.00102.31 A O -ATOM 10779 CB THR B1742 -131.018 -7.191 157.478 1.00117.37 A C -ATOM 10780 CG2 THR B1742 -130.409 -6.125 156.579 1.00113.29 A C -ATOM 10781 OG1 THR B1742 -129.982 -7.803 158.257 1.00116.03 A O -ATOM 10782 N LYS B1743 -132.939 -7.555 160.477 1.00110.85 A N -ATOM 10783 CA LYS B1743 -133.678 -8.492 161.321 1.00115.89 A C -ATOM 10784 C LYS B1743 -133.128 -9.915 161.241 1.00117.10 A C -ATOM 10785 O LYS B1743 -133.843 -10.880 161.529 1.00113.29 A O -ATOM 10786 CB LYS B1743 -135.175 -8.477 160.984 1.00120.28 A C -ATOM 10787 CG LYS B1743 -136.090 -8.833 162.152 1.00121.16 A C -ATOM 10788 CD LYS B1743 -135.716 -8.058 163.405 1.00132.19 A C -ATOM 10789 CE LYS B1743 -136.790 -8.184 164.476 1.00131.08 A C -ATOM 10790 NZ LYS B1743 -137.132 -9.604 164.765 1.00114.16 A N -ATOM 10791 N THR B1744 -131.861 -10.070 160.852 1.00119.08 A N -ATOM 10792 CA THR B1744 -131.240 -11.389 160.881 1.00117.20 A C -ATOM 10793 C THR B1744 -130.851 -11.791 162.298 1.00107.28 A C -ATOM 10794 O THR B1744 -130.939 -12.973 162.650 1.00108.85 A O -ATOM 10795 CB THR B1744 -130.016 -11.419 159.963 1.00110.41 A C -ATOM 10796 CG2 THR B1744 -129.472 -12.835 159.839 1.00101.08 A C -ATOM 10797 OG1 THR B1744 -130.383 -10.943 158.662 1.00115.64 A O -ATOM 10798 N ILE B1745 -130.433 -10.831 163.117 1.00107.67 A N -ATOM 10799 CA ILE B1745 -130.159 -11.051 164.532 1.00112.42 A C -ATOM 10800 C ILE B1745 -131.252 -10.339 165.317 1.00112.25 A C -ATOM 10801 O ILE B1745 -131.331 -9.104 165.313 1.00107.05 A O -ATOM 10802 CB ILE B1745 -128.765 -10.549 164.933 1.00107.82 A C -ATOM 10803 CG1 ILE B1745 -127.683 -11.418 164.289 1.00110.17 A C -ATOM 10804 CG2 ILE B1745 -128.616 -10.542 166.447 1.00106.52 A C -ATOM 10805 CD1 ILE B1745 -126.276 -11.026 164.675 1.00 98.75 A C -ATOM 10806 N GLU B1746 -132.103 -11.116 165.985 1.00112.18 A N -ATOM 10807 CA GLU B1746 -133.224 -10.569 166.737 1.00115.57 A C -ATOM 10808 C GLU B1746 -132.961 -10.485 168.233 1.00117.27 A C -ATOM 10809 O GLU B1746 -133.575 -9.656 168.913 1.00112.99 A O -ATOM 10810 CB GLU B1746 -134.481 -11.412 166.495 1.00117.93 A C -ATOM 10811 CG GLU B1746 -134.684 -11.809 165.042 1.00121.81 A C -ATOM 10812 CD GLU B1746 -135.943 -12.626 164.829 1.00127.77 A C -ATOM 10813 OE1 GLU B1746 -136.781 -12.682 165.753 1.00135.31 A O -ATOM 10814 OE2 GLU B1746 -136.095 -13.212 163.736 1.00124.40 A O -ATOM 10815 N ASN B1747 -132.066 -11.317 168.758 1.00117.09 A N -ATOM 10816 CA ASN B1747 -131.750 -11.321 170.178 1.00119.22 A C -ATOM 10817 C ASN B1747 -130.286 -11.705 170.351 1.00118.95 A C -ATOM 10818 O ASN B1747 -129.562 -11.926 169.376 1.00114.71 A O -ATOM 10819 CB ASN B1747 -132.680 -12.268 170.944 1.00125.80 A C -ATOM 10820 CG ASN B1747 -132.784 -13.633 170.294 1.00127.31 A C -ATOM 10821 ND2 ASN B1747 -133.876 -13.864 169.574 1.00127.09 A N -ATOM 10822 OD1 ASN B1747 -131.894 -14.470 170.438 1.00123.02 A O -ATOM 10823 N LYS B1748 -129.850 -11.780 171.611 1.00117.00 A N -ATOM 10824 CA LYS B1748 -128.460 -12.133 171.886 1.00113.15 A C -ATOM 10825 C LYS B1748 -128.164 -13.572 171.486 1.00112.46 A C -ATOM 10826 O LYS B1748 -127.056 -13.878 171.029 1.00114.76 A O -ATOM 10827 CB LYS B1748 -128.137 -11.911 173.363 1.00120.94 A C -ATOM 10828 CG LYS B1748 -128.026 -10.451 173.766 1.00130.66 A C -ATOM 10829 CD LYS B1748 -127.493 -10.316 175.183 1.00126.82 A C -ATOM 10830 CE LYS B1748 -127.601 -8.886 175.685 1.00124.19 A C -ATOM 10831 NZ LYS B1748 -127.311 -8.790 177.143 1.00125.32 A N -ATOM 10832 N GLN B1749 -129.137 -14.472 171.652 1.00112.19 A N -ATOM 10833 CA GLN B1749 -128.931 -15.855 171.237 1.00111.34 A C -ATOM 10834 C GLN B1749 -128.782 -15.969 169.726 1.00114.92 A C -ATOM 10835 O GLN B1749 -128.078 -16.861 169.240 1.00118.48 A O -ATOM 10836 CB GLN B1749 -130.081 -16.734 171.729 1.00111.94 A C -ATOM 10837 CG GLN B1749 -129.685 -17.737 172.803 1.00119.48 A C -ATOM 10838 CD GLN B1749 -128.773 -18.832 172.278 1.00118.48 A C -ATOM 10839 NE2 GLN B1749 -128.092 -19.519 173.188 1.00108.06 A N -ATOM 10840 OE1 GLN B1749 -128.682 -19.058 171.071 1.00111.23 A O -ATOM 10841 N ASP B1750 -129.432 -15.080 168.969 1.00115.07 A N -ATOM 10842 CA ASP B1750 -129.244 -15.071 167.523 1.00111.89 A C -ATOM 10843 C ASP B1750 -127.842 -14.612 167.146 1.00106.28 A C -ATOM 10844 O ASP B1750 -127.287 -15.078 166.144 1.00104.17 A O -ATOM 10845 CB ASP B1750 -130.294 -14.179 166.860 1.00116.82 A C -ATOM 10846 CG ASP B1750 -131.691 -14.763 166.943 1.00117.29 A C -ATOM 10847 OD1 ASP B1750 -131.837 -15.887 167.467 1.00119.36 A O -ATOM 10848 OD2 ASP B1750 -132.643 -14.099 166.483 1.00107.16 A O -ATOM 10849 N ALA B1751 -127.256 -13.704 167.929 1.00106.03 A N -ATOM 10850 CA ALA B1751 -125.877 -13.297 167.682 1.00101.67 A C -ATOM 10851 C ALA B1751 -124.910 -14.439 167.967 1.00102.61 A C -ATOM 10852 O ALA B1751 -123.896 -14.590 167.274 1.00107.82 A O -ATOM 10853 CB ALA B1751 -125.529 -12.072 168.526 1.00 97.14 A C -ATOM 10854 N VAL B1752 -125.205 -15.252 168.984 1.00108.17 A N -ATOM 10855 CA VAL B1752 -124.386 -16.429 169.252 1.00106.17 A C -ATOM 10856 C VAL B1752 -124.555 -17.458 168.141 1.00106.12 A C -ATOM 10857 O VAL B1752 -123.605 -18.159 167.774 1.00110.44 A O -ATOM 10858 CB VAL B1752 -124.734 -17.019 170.632 1.00106.80 A C -ATOM 10859 CG1 VAL B1752 -123.815 -18.185 170.965 1.00106.11 A C -ATOM 10860 CG2 VAL B1752 -124.649 -15.946 171.706 1.00 98.02 A C -ATOM 10861 N ASP B1753 -125.765 -17.560 167.583 1.00106.02 A N -ATOM 10862 CA ASP B1753 -125.995 -18.491 166.484 1.00105.84 A C -ATOM 10863 C ASP B1753 -125.335 -18.016 165.196 1.00 98.33 A C -ATOM 10864 O ASP B1753 -124.906 -18.841 164.381 1.00 96.88 A O -ATOM 10865 CB ASP B1753 -127.495 -18.690 166.266 1.00110.34 A C -ATOM 10866 CG ASP B1753 -128.178 -19.332 167.457 1.00113.48 A C -ATOM 10867 OD1 ASP B1753 -127.537 -20.159 168.140 1.00109.68 A O -ATOM 10868 OD2 ASP B1753 -129.357 -19.008 167.711 1.00116.52 A O -ATOM 10869 N TYR B1754 -125.250 -16.698 164.993 1.00 97.91 A N -ATOM 10870 CA TYR B1754 -124.599 -16.173 163.796 1.00 92.95 A C -ATOM 10871 C TYR B1754 -123.132 -16.579 163.747 1.00 95.24 A C -ATOM 10872 O TYR B1754 -122.612 -16.932 162.682 1.00100.16 A O -ATOM 10873 CB TYR B1754 -124.737 -14.651 163.752 1.00 91.48 A C -ATOM 10874 CG TYR B1754 -124.256 -14.015 162.464 1.00102.04 A C -ATOM 10875 CD1 TYR B1754 -124.237 -14.731 161.273 1.00106.08 A C -ATOM 10876 CD2 TYR B1754 -123.814 -12.699 162.443 1.00107.05 A C -ATOM 10877 CE1 TYR B1754 -123.794 -14.152 160.099 1.00106.75 A C -ATOM 10878 CE2 TYR B1754 -123.369 -12.113 161.274 1.00 99.63 A C -ATOM 10879 CZ TYR B1754 -123.362 -12.843 160.105 1.00104.60 A C -ATOM 10880 OH TYR B1754 -122.921 -12.261 158.939 1.00107.55 A O -ATOM 10881 N LEU B1755 -122.449 -16.544 164.893 1.00 96.83 A N -ATOM 10882 CA LEU B1755 -121.039 -16.907 164.941 1.00 92.79 A C -ATOM 10883 C LEU B1755 -120.797 -18.388 164.687 1.00 97.86 A C -ATOM 10884 O LEU B1755 -119.643 -18.780 164.491 1.00106.60 A O -ATOM 10885 CB LEU B1755 -120.440 -16.513 166.293 1.00 89.18 A C -ATOM 10886 CG LEU B1755 -120.398 -15.018 166.611 1.00 85.34 A C -ATOM 10887 CD1 LEU B1755 -119.580 -14.761 167.866 1.00 92.24 A C -ATOM 10888 CD2 LEU B1755 -119.842 -14.231 165.434 1.00 87.47 A C -ATOM 10889 N THR B1756 -121.845 -19.216 164.681 1.00 95.09 A N -ATOM 10890 CA THR B1756 -121.665 -20.640 164.423 1.00103.26 A C -ATOM 10891 C THR B1756 -121.340 -20.929 162.963 1.00105.23 A C -ATOM 10892 O THR B1756 -120.889 -22.036 162.650 1.00109.05 A O -ATOM 10893 CB THR B1756 -122.917 -21.416 164.835 1.00105.40 A C -ATOM 10894 CG2 THR B1756 -123.218 -21.196 166.309 1.00111.61 A C -ATOM 10895 OG1 THR B1756 -124.035 -20.973 164.055 1.00105.97 A O -ATOM 10896 N TRP B1757 -121.558 -19.966 162.067 1.00 96.47 A N -ATOM 10897 CA TRP B1757 -121.286 -20.150 160.648 1.00 93.79 A C -ATOM 10898 C TRP B1757 -119.974 -19.524 160.197 1.00 97.95 A C -ATOM 10899 O TRP B1757 -119.596 -19.694 159.034 1.00109.53 A O -ATOM 10900 CB TRP B1757 -122.430 -19.566 159.809 1.00108.20 A C -ATOM 10901 CG TRP B1757 -123.704 -20.343 159.897 1.00118.54 A C -ATOM 10902 CD1 TRP B1757 -124.837 -19.987 160.568 1.00114.44 A C -ATOM 10903 CD2 TRP B1757 -123.981 -21.609 159.286 1.00119.65 A C -ATOM 10904 CE2 TRP B1757 -125.300 -21.960 159.634 1.00119.88 A C -ATOM 10905 CE3 TRP B1757 -123.240 -22.481 158.481 1.00112.63 A C -ATOM 10906 NE1 TRP B1757 -125.801 -20.954 160.417 1.00112.83 A N -ATOM 10907 CZ2 TRP B1757 -125.895 -23.145 159.204 1.00116.39 A C -ATOM 10908 CZ3 TRP B1757 -123.833 -23.657 158.055 1.00111.37 A C -ATOM 10909 CH2 TRP B1757 -125.147 -23.978 158.418 1.00112.91 A C -ATOM 10910 N THR B1758 -119.273 -18.818 161.078 1.00 95.67 A N -ATOM 10911 CA THR B1758 -118.062 -18.105 160.704 1.00 96.73 A C -ATOM 10912 C THR B1758 -116.840 -19.015 160.789 1.00100.52 A C -ATOM 10913 O THR B1758 -116.846 -20.051 161.458 1.00 97.45 A O -ATOM 10914 CB THR B1758 -117.857 -16.881 161.599 1.00 90.84 A C -ATOM 10915 CG2 THR B1758 -119.161 -16.118 161.764 1.00 85.40 A C -ATOM 10916 OG1 THR B1758 -117.391 -17.302 162.888 1.00 88.17 A O -ATOM 10917 N PHE B1759 -115.779 -18.607 160.088 1.00101.10 A N -ATOM 10918 CA PHE B1759 -114.498 -19.295 160.195 1.00 97.28 A C -ATOM 10919 C PHE B1759 -113.850 -19.074 161.555 1.00 96.38 A C -ATOM 10920 O PHE B1759 -113.021 -19.888 161.977 1.00 91.46 A O -ATOM 10921 CB PHE B1759 -113.562 -18.829 159.078 1.00 87.67 A C -ATOM 10922 CG PHE B1759 -112.253 -19.566 159.031 1.00 86.62 A C -ATOM 10923 CD1 PHE B1759 -112.222 -20.940 158.865 1.00 90.90 A C -ATOM 10924 CD2 PHE B1759 -111.054 -18.881 159.139 1.00 83.08 A C -ATOM 10925 CE1 PHE B1759 -111.020 -21.620 158.816 1.00 86.46 A C -ATOM 10926 CE2 PHE B1759 -109.848 -19.555 159.089 1.00 87.41 A C -ATOM 10927 CZ PHE B1759 -109.832 -20.926 158.927 1.00 85.73 A C -ATOM 10928 N LEU B1760 -114.213 -17.988 162.245 1.00 99.09 A N -ATOM 10929 CA LEU B1760 -113.731 -17.763 163.603 1.00 96.14 A C -ATOM 10930 C LEU B1760 -114.178 -18.873 164.545 1.00 94.75 A C -ATOM 10931 O LEU B1760 -113.454 -19.219 165.486 1.00 93.23 A O -ATOM 10932 CB LEU B1760 -114.226 -16.405 164.105 1.00 89.75 A C -ATOM 10933 CG LEU B1760 -113.962 -16.036 165.564 1.00 84.13 A C -ATOM 10934 CD1 LEU B1760 -112.470 -15.947 165.826 1.00 94.62 A C -ATOM 10935 CD2 LEU B1760 -114.654 -14.729 165.922 1.00 82.01 A C -ATOM 10936 N TYR B1761 -115.360 -19.444 164.302 1.00 98.41 A N -ATOM 10937 CA TYR B1761 -115.866 -20.515 165.156 1.00100.38 A C -ATOM 10938 C TYR B1761 -114.986 -21.755 165.068 1.00 99.14 A C -ATOM 10939 O TYR B1761 -114.721 -22.412 166.082 1.00 98.42 A O -ATOM 10940 CB TYR B1761 -117.305 -20.848 164.762 1.00107.63 A C -ATOM 10941 CG TYR B1761 -118.057 -21.702 165.758 1.00112.19 A C -ATOM 10942 CD1 TYR B1761 -117.950 -23.087 165.739 1.00117.07 A C -ATOM 10943 CD2 TYR B1761 -118.889 -21.123 166.708 1.00112.71 A C -ATOM 10944 CE1 TYR B1761 -118.641 -23.870 166.643 1.00126.55 A C -ATOM 10945 CE2 TYR B1761 -119.584 -21.898 167.616 1.00122.24 A C -ATOM 10946 CZ TYR B1761 -119.456 -23.271 167.579 1.00133.39 A C -ATOM 10947 OH TYR B1761 -120.147 -24.046 168.482 1.00140.53 A O -ATOM 10948 N ARG B1762 -114.523 -22.092 163.863 1.00 95.89 A N -ATOM 10949 CA ARG B1762 -113.706 -23.283 163.677 1.00101.70 A C -ATOM 10950 C ARG B1762 -112.278 -23.104 164.175 1.00106.51 A C -ATOM 10951 O ARG B1762 -111.621 -24.100 164.497 1.00107.68 A O -ATOM 10952 CB ARG B1762 -113.679 -23.679 162.198 1.00103.66 A C -ATOM 10953 CG ARG B1762 -115.010 -23.537 161.473 1.00108.40 A C -ATOM 10954 CD ARG B1762 -116.074 -24.469 162.031 1.00111.86 A C -ATOM 10955 NE ARG B1762 -117.228 -24.560 161.140 1.00102.73 A N -ATOM 10956 CZ ARG B1762 -118.353 -25.206 161.432 1.00118.04 A C -ATOM 10957 NH1 ARG B1762 -119.348 -25.235 160.556 1.00116.70 A N -ATOM 10958 NH2 ARG B1762 -118.486 -25.818 162.601 1.00126.20 A N -ATOM 10959 N ARG B1763 -111.784 -21.867 164.248 1.00 98.61 A N -ATOM 10960 CA ARG B1763 -110.400 -21.613 164.629 1.00 94.58 A C -ATOM 10961 C ARG B1763 -110.220 -21.294 166.106 1.00 97.26 A C -ATOM 10962 O ARG B1763 -109.122 -21.502 166.635 1.00 89.11 A O -ATOM 10963 CB ARG B1763 -109.822 -20.460 163.799 1.00 96.14 A C -ATOM 10964 CG ARG B1763 -109.437 -20.855 162.388 1.00 96.64 A C -ATOM 10965 CD ARG B1763 -108.490 -22.044 162.388 1.00 94.22 A C -ATOM 10966 NE ARG B1763 -107.198 -21.722 162.984 1.00 74.14 A N -ATOM 10967 CZ ARG B1763 -106.250 -22.618 163.240 1.00 71.59 A C -ATOM 10968 NH1 ARG B1763 -106.452 -23.897 162.955 1.00 74.68 A N -ATOM 10969 NH2 ARG B1763 -105.102 -22.238 163.780 1.00 76.03 A N -ATOM 10970 N MET B1764 -111.258 -20.794 166.781 1.00 97.59 A N -ATOM 10971 CA MET B1764 -111.138 -20.469 168.198 1.00 93.28 A C -ATOM 10972 C MET B1764 -110.843 -21.695 169.051 1.00 94.00 A C -ATOM 10973 O MET B1764 -110.288 -21.555 170.146 1.00 97.42 A O -ATOM 10974 CB MET B1764 -112.417 -19.789 168.692 1.00 85.45 A C -ATOM 10975 CG MET B1764 -112.361 -18.270 168.688 1.00 85.42 A C -ATOM 10976 SD MET B1764 -113.938 -17.522 169.144 1.00 94.69 A S -ATOM 10977 CE MET B1764 -113.453 -15.816 169.393 1.00 90.40 A C -ATOM 10978 N THR B1765 -111.193 -22.890 168.576 1.00 98.69 A N -ATOM 10979 CA THR B1765 -110.994 -24.110 169.345 1.00 94.54 A C -ATOM 10980 C THR B1765 -109.631 -24.751 169.119 1.00 98.16 A C -ATOM 10981 O THR B1765 -109.173 -25.513 169.978 1.00 98.30 A O -ATOM 10982 CB THR B1765 -112.087 -25.131 169.007 1.00102.10 A C -ATOM 10983 CG2 THR B1765 -113.462 -24.500 169.146 1.00104.17 A C -ATOM 10984 OG1 THR B1765 -111.915 -25.589 167.660 1.00113.63 A O -ATOM 10985 N GLN B1766 -108.975 -24.466 167.996 1.00107.28 A N -ATOM 10986 CA GLN B1766 -107.694 -25.082 167.667 1.00100.10 A C -ATOM 10987 C GLN B1766 -106.500 -24.196 167.994 1.00 93.43 A C -ATOM 10988 O GLN B1766 -105.509 -24.686 168.542 1.00 96.10 A O -ATOM 10989 CB GLN B1766 -107.664 -25.467 166.185 1.00 96.40 A C -ATOM 10990 CG GLN B1766 -108.580 -26.631 165.848 1.00100.45 A C -ATOM 10991 CD GLN B1766 -108.856 -26.752 164.365 1.00110.94 A C -ATOM 10992 NE2 GLN B1766 -110.027 -26.288 163.943 1.00113.86 A N -ATOM 10993 OE1 GLN B1766 -108.030 -27.258 163.606 1.00113.65 A O -ATOM 10994 N ASN B1767 -106.565 -22.904 167.670 1.00 82.84 A N -ATOM 10995 CA ASN B1767 -105.543 -21.937 168.062 1.00 80.15 A C -ATOM 10996 C ASN B1767 -106.168 -20.975 169.061 1.00 92.63 A C -ATOM 10997 O ASN B1767 -106.651 -19.898 168.680 1.00 92.91 A O -ATOM 10998 CB ASN B1767 -104.992 -21.185 166.848 1.00 94.70 A C -ATOM 10999 CG ASN B1767 -103.769 -20.352 167.183 1.00 94.90 A C -ATOM 11000 ND2 ASN B1767 -103.291 -19.586 166.209 1.00 93.37 A N -ATOM 11001 OD1 ASN B1767 -103.254 -20.405 168.300 1.00 97.08 A O -ATOM 11002 N PRO B1768 -106.188 -21.314 170.349 1.00 96.11 A N -ATOM 11003 CA PRO B1768 -106.927 -20.497 171.321 1.00 93.98 A C -ATOM 11004 C PRO B1768 -106.263 -19.164 171.635 1.00102.52 A C -ATOM 11005 O PRO B1768 -106.928 -18.123 171.626 1.00 99.84 A O -ATOM 11006 CB PRO B1768 -106.980 -21.401 172.559 1.00 99.07 A C -ATOM 11007 CG PRO B1768 -105.794 -22.286 172.430 1.00 96.91 A C -ATOM 11008 CD PRO B1768 -105.601 -22.518 170.961 1.00 94.83 A C -ATOM 11009 N ASN B1769 -104.956 -19.180 171.909 1.00 99.58 A N -ATOM 11010 CA ASN B1769 -104.276 -17.973 172.368 1.00 94.93 A C -ATOM 11011 C ASN B1769 -104.213 -16.885 171.303 1.00102.21 A C -ATOM 11012 O ASN B1769 -104.014 -15.716 171.649 1.00106.76 A O -ATOM 11013 CB ASN B1769 -102.864 -18.310 172.844 1.00 98.03 A C -ATOM 11014 CG ASN B1769 -102.858 -19.111 174.128 1.00101.76 A C -ATOM 11015 ND2 ASN B1769 -103.625 -18.658 175.113 1.00111.79 A N -ATOM 11016 OD1 ASN B1769 -102.172 -20.127 174.236 1.00102.09 A O -ATOM 11017 N TYR B1770 -104.368 -17.236 170.023 1.00 97.79 A N -ATOM 11018 CA TYR B1770 -104.392 -16.213 168.982 1.00 93.17 A C -ATOM 11019 C TYR B1770 -105.549 -15.246 169.195 1.00 93.98 A C -ATOM 11020 O TYR B1770 -105.397 -14.032 169.016 1.00 97.15 A O -ATOM 11021 CB TYR B1770 -104.484 -16.865 167.602 1.00 92.74 A C -ATOM 11022 CG TYR B1770 -104.213 -15.919 166.450 1.00 92.48 A C -ATOM 11023 CD1 TYR B1770 -105.205 -15.070 165.972 1.00 95.18 A C -ATOM 11024 CD2 TYR B1770 -102.966 -15.874 165.842 1.00 90.07 A C -ATOM 11025 CE1 TYR B1770 -104.961 -14.205 164.922 1.00 93.48 A C -ATOM 11026 CE2 TYR B1770 -102.713 -15.012 164.791 1.00 98.17 A C -ATOM 11027 CZ TYR B1770 -103.714 -14.180 164.335 1.00 97.94 A C -ATOM 11028 OH TYR B1770 -103.468 -13.321 163.290 1.00104.54 A O -ATOM 11029 N TYR B1771 -106.713 -15.768 169.579 1.00100.12 A N -ATOM 11030 CA TYR B1771 -107.874 -14.955 169.909 1.00103.20 A C -ATOM 11031 C TYR B1771 -108.015 -14.749 171.412 1.00101.85 A C -ATOM 11032 O TYR B1771 -109.088 -14.353 171.882 1.00109.37 A O -ATOM 11033 CB TYR B1771 -109.138 -15.591 169.330 1.00 98.90 A C -ATOM 11034 CG TYR B1771 -108.962 -16.081 167.909 1.00 93.60 A C -ATOM 11035 CD1 TYR B1771 -109.124 -15.221 166.832 1.00 85.71 A C -ATOM 11036 CD2 TYR B1771 -108.626 -17.404 167.646 1.00 91.96 A C -ATOM 11037 CE1 TYR B1771 -108.959 -15.663 165.533 1.00 89.19 A C -ATOM 11038 CE2 TYR B1771 -108.459 -17.855 166.351 1.00 87.06 A C -ATOM 11039 CZ TYR B1771 -108.627 -16.980 165.298 1.00 91.36 A C -ATOM 11040 OH TYR B1771 -108.463 -17.425 164.006 1.00 86.23 A O -ATOM 11041 N ASN B1772 -106.947 -15.012 172.168 1.00101.32 A N -ATOM 11042 CA ASN B1772 -106.921 -14.847 173.622 1.00114.76 A C -ATOM 11043 C ASN B1772 -107.987 -15.710 174.297 1.00119.62 A C -ATOM 11044 O ASN B1772 -108.798 -15.233 175.093 1.00122.59 A O -ATOM 11045 CB ASN B1772 -107.068 -13.375 174.017 1.00117.69 A C -ATOM 11046 CG ASN B1772 -106.301 -13.034 175.279 1.00121.47 A C -ATOM 11047 ND2 ASN B1772 -105.772 -11.818 175.339 1.00128.04 A N -ATOM 11048 OD1 ASN B1772 -106.180 -13.855 176.188 1.00120.74 A O -ATOM 11049 N LEU B1773 -107.979 -16.999 173.966 1.00115.65 A N -ATOM 11050 CA LEU B1773 -108.815 -17.992 174.629 1.00109.40 A C -ATOM 11051 C LEU B1773 -107.981 -18.645 175.725 1.00120.32 A C -ATOM 11052 O LEU B1773 -107.072 -19.431 175.436 1.00114.08 A O -ATOM 11053 CB LEU B1773 -109.327 -19.033 173.636 1.00112.75 A C -ATOM 11054 CG LEU B1773 -110.759 -18.907 173.112 1.00115.24 A C -ATOM 11055 CD1 LEU B1773 -111.760 -19.194 174.221 1.00122.54 A C -ATOM 11056 CD2 LEU B1773 -110.993 -17.536 172.502 1.00111.58 A C -ATOM 11057 N GLN B1774 -108.286 -18.312 176.981 1.00131.47 A N -ATOM 11058 CA GLN B1774 -107.511 -18.834 178.101 1.00125.15 A C -ATOM 11059 C GLN B1774 -107.649 -20.343 178.258 1.00118.88 A C -ATOM 11060 O GLN B1774 -106.744 -20.978 178.808 1.00118.51 A O -ATOM 11061 CB GLN B1774 -107.926 -18.140 179.401 1.00127.37 A C -ATOM 11062 CG GLN B1774 -107.540 -16.667 179.483 1.00124.89 A C -ATOM 11063 CD GLN B1774 -108.466 -15.773 178.682 1.00128.96 A C -ATOM 11064 NE2 GLN B1774 -108.050 -14.532 178.467 1.00124.76 A N -ATOM 11065 OE1 GLN B1774 -109.543 -16.196 178.259 1.00131.88 A O -ATOM 11066 N GLY B1775 -108.748 -20.931 177.782 1.00117.93 A N -ATOM 11067 CA GLY B1775 -108.942 -22.359 177.875 1.00126.29 A C -ATOM 11068 C GLY B1775 -109.303 -22.953 176.527 1.00132.73 A C -ATOM 11069 O GLY B1775 -109.715 -22.254 175.600 1.00125.96 A O -ATOM 11070 N ILE B1776 -109.144 -24.273 176.438 1.00141.96 A N -ATOM 11071 CA ILE B1776 -109.436 -24.999 175.207 1.00142.90 A C -ATOM 11072 C ILE B1776 -110.752 -25.771 175.280 1.00140.81 A C -ATOM 11073 O ILE B1776 -111.337 -26.072 174.228 1.00126.50 A O -ATOM 11074 CB ILE B1776 -108.272 -25.950 174.849 1.00145.16 A C -ATOM 11075 CG1 ILE B1776 -108.411 -26.475 173.416 1.00122.93 A C -ATOM 11076 CG2 ILE B1776 -108.189 -27.100 175.845 1.00156.68 A C -ATOM 11077 CD1 ILE B1776 -107.309 -27.427 173.005 1.00137.75 A C -ATOM 11078 N SER B1777 -111.240 -26.083 176.480 1.00143.68 A N -ATOM 11079 CA SER B1777 -112.471 -26.842 176.622 1.00142.45 A C -ATOM 11080 C SER B1777 -113.660 -26.045 176.083 1.00131.01 A C -ATOM 11081 O SER B1777 -113.588 -24.835 175.852 1.00125.52 A O -ATOM 11082 CB SER B1777 -112.700 -27.212 178.088 1.00145.58 A C -ATOM 11083 OG SER B1777 -111.576 -27.886 178.627 1.00150.09 A O -ATOM 11084 N HIS B1778 -114.773 -26.754 175.877 1.00132.30 A N -ATOM 11085 CA HIS B1778 -115.981 -26.115 175.371 1.00132.24 A C -ATOM 11086 C HIS B1778 -116.566 -25.116 176.360 1.00126.78 A C -ATOM 11087 O HIS B1778 -117.286 -24.202 175.944 1.00120.31 A O -ATOM 11088 CB HIS B1778 -117.028 -27.174 175.018 1.00134.87 A C -ATOM 11089 CG HIS B1778 -118.319 -26.603 174.519 1.00143.07 A C -ATOM 11090 CD2 HIS B1778 -118.752 -26.339 173.263 1.00143.61 A C -ATOM 11091 ND1 HIS B1778 -119.342 -26.226 175.363 1.00150.76 A N -ATOM 11092 CE1 HIS B1778 -120.349 -25.757 174.649 1.00155.59 A C -ATOM 11093 NE2 HIS B1778 -120.017 -25.815 173.372 1.00148.23 A N -ATOM 11094 N ARG B1779 -116.275 -25.271 177.655 1.00134.39 A N -ATOM 11095 CA ARG B1779 -116.767 -24.316 178.642 1.00137.89 A C -ATOM 11096 C ARG B1779 -116.256 -22.910 178.352 1.00133.60 A C -ATOM 11097 O ARG B1779 -116.994 -21.930 178.502 1.00123.76 A O -ATOM 11098 CB ARG B1779 -116.363 -24.761 180.050 1.00141.90 A C -ATOM 11099 CG ARG B1779 -114.877 -25.043 180.215 1.00133.51 A C -ATOM 11100 CD ARG B1779 -114.559 -25.595 181.595 1.00145.30 A C -ATOM 11101 NE ARG B1779 -114.963 -24.682 182.661 1.00157.48 A N -ATOM 11102 CZ ARG B1779 -114.714 -24.883 183.951 1.00163.58 A C -ATOM 11103 NH1 ARG B1779 -114.058 -25.968 184.340 1.00159.40 A N -ATOM 11104 NH2 ARG B1779 -115.119 -24.000 184.852 1.00158.01 A N -ATOM 11105 N HIS B1780 -114.999 -22.792 177.920 1.00137.53 A N -ATOM 11106 CA HIS B1780 -114.439 -21.493 177.571 1.00134.61 A C -ATOM 11107 C HIS B1780 -114.885 -21.016 176.196 1.00119.89 A C -ATOM 11108 O HIS B1780 -114.865 -19.807 175.938 1.00113.63 A O -ATOM 11109 CB HIS B1780 -112.911 -21.546 177.623 1.00131.29 A C -ATOM 11110 CG HIS B1780 -112.371 -22.324 178.783 1.00133.50 A C -ATOM 11111 CD2 HIS B1780 -112.178 -21.977 180.077 1.00134.56 A C -ATOM 11112 ND1 HIS B1780 -111.954 -23.633 178.671 1.00134.92 A N -ATOM 11113 CE1 HIS B1780 -111.528 -24.059 179.846 1.00137.43 A C -ATOM 11114 NE2 HIS B1780 -111.653 -23.074 180.717 1.00141.82 A N -ATOM 11115 N LEU B1781 -115.282 -21.934 175.312 1.00117.67 A N -ATOM 11116 CA LEU B1781 -115.718 -21.540 173.976 1.00117.19 A C -ATOM 11117 C LEU B1781 -117.010 -20.735 174.036 1.00116.93 A C -ATOM 11118 O LEU B1781 -117.097 -19.639 173.471 1.00114.22 A O -ATOM 11119 CB LEU B1781 -115.893 -22.777 173.096 1.00118.14 A C -ATOM 11120 CG LEU B1781 -116.345 -22.519 171.658 1.00117.30 A C -ATOM 11121 CD1 LEU B1781 -115.304 -21.702 170.907 1.00114.35 A C -ATOM 11122 CD2 LEU B1781 -116.630 -23.828 170.938 1.00123.97 A C -ATOM 11123 N SER B1782 -118.028 -21.266 174.717 1.00116.90 A N -ATOM 11124 CA SER B1782 -119.291 -20.547 174.834 1.00111.37 A C -ATOM 11125 C SER B1782 -119.142 -19.280 175.665 1.00114.26 A C -ATOM 11126 O SER B1782 -119.840 -18.291 175.412 1.00108.77 A O -ATOM 11127 CB SER B1782 -120.361 -21.456 175.439 1.00109.59 A C -ATOM 11128 OG SER B1782 -120.698 -22.508 174.552 1.00120.38 A O -ATOM 11129 N ASP B1783 -118.244 -19.287 176.653 1.00117.87 A N -ATOM 11130 CA ASP B1783 -118.036 -18.097 177.472 1.00123.31 A C -ATOM 11131 C ASP B1783 -117.403 -16.975 176.658 1.00120.81 A C -ATOM 11132 O ASP B1783 -117.834 -15.818 176.736 1.00116.16 A O -ATOM 11133 CB ASP B1783 -117.171 -18.438 178.685 1.00122.53 A C -ATOM 11134 CG ASP B1783 -117.885 -19.332 179.676 1.00124.33 A C -ATOM 11135 OD1 ASP B1783 -119.062 -19.673 179.433 1.00118.26 A O -ATOM 11136 OD2 ASP B1783 -117.268 -19.698 180.697 1.00127.98 A O -ATOM 11137 N HIS B1784 -116.375 -17.298 175.870 1.00118.51 A N -ATOM 11138 CA HIS B1784 -115.730 -16.276 175.053 1.00120.13 A C -ATOM 11139 C HIS B1784 -116.642 -15.797 173.932 1.00116.13 A C -ATOM 11140 O HIS B1784 -116.603 -14.617 173.566 1.00114.48 A O -ATOM 11141 CB HIS B1784 -114.418 -16.809 174.481 1.00117.71 A C -ATOM 11142 CG HIS B1784 -113.458 -15.736 174.073 1.00120.58 A C -ATOM 11143 CD2 HIS B1784 -112.466 -15.120 174.759 1.00127.14 A C -ATOM 11144 ND1 HIS B1784 -113.456 -15.178 172.813 1.00117.10 A N -ATOM 11145 CE1 HIS B1784 -112.505 -14.263 172.740 1.00115.75 A C -ATOM 11146 NE2 HIS B1784 -111.890 -14.209 173.908 1.00123.55 A N -ATOM 11147 N LEU B1785 -117.463 -16.690 173.374 1.00111.38 A N -ATOM 11148 CA LEU B1785 -118.428 -16.273 172.362 1.00109.40 A C -ATOM 11149 C LEU B1785 -119.499 -15.376 172.968 1.00111.19 A C -ATOM 11150 O LEU B1785 -119.853 -14.339 172.394 1.00103.70 A O -ATOM 11151 CB LEU B1785 -119.060 -17.498 171.700 1.00111.85 A C -ATOM 11152 CG LEU B1785 -118.184 -18.286 170.726 1.00115.00 A C -ATOM 11153 CD1 LEU B1785 -118.985 -19.400 170.075 1.00117.71 A C -ATOM 11154 CD2 LEU B1785 -117.588 -17.366 169.673 1.00116.77 A C -ATOM 11155 N SER B1786 -120.029 -15.762 174.132 1.00116.98 A N -ATOM 11156 CA SER B1786 -121.021 -14.929 174.804 1.00118.76 A C -ATOM 11157 C SER B1786 -120.424 -13.589 175.213 1.00119.42 A C -ATOM 11158 O SER B1786 -121.075 -12.546 175.086 1.00120.68 A O -ATOM 11159 CB SER B1786 -121.587 -15.659 176.021 1.00125.22 A C -ATOM 11160 OG SER B1786 -120.565 -15.953 176.957 1.00125.03 A O -ATOM 11161 N GLU B1787 -119.183 -13.597 175.705 1.00115.48 A N -ATOM 11162 CA GLU B1787 -118.504 -12.344 176.015 1.00113.73 A C -ATOM 11163 C GLU B1787 -118.250 -11.524 174.758 1.00113.38 A C -ATOM 11164 O GLU B1787 -118.234 -10.289 174.816 1.00112.19 A O -ATOM 11165 CB GLU B1787 -117.190 -12.629 176.746 1.00111.41 A C -ATOM 11166 CG GLU B1787 -116.386 -11.390 177.112 1.00123.41 A C -ATOM 11167 CD GLU B1787 -115.122 -11.720 177.884 1.00133.79 A C -ATOM 11168 OE1 GLU B1787 -115.080 -12.787 178.531 1.00136.75 A O -ATOM 11169 OE2 GLU B1787 -114.171 -10.911 177.842 1.00133.14 A O -ATOM 11170 N LEU B1788 -118.068 -12.187 173.614 1.00108.98 A N -ATOM 11171 CA LEU B1788 -117.812 -11.470 172.370 1.00109.69 A C -ATOM 11172 C LEU B1788 -119.074 -10.781 171.863 1.00109.79 A C -ATOM 11173 O LEU B1788 -119.044 -9.598 171.503 1.00107.61 A O -ATOM 11174 CB LEU B1788 -117.260 -12.432 171.317 1.00108.76 A C -ATOM 11175 CG LEU B1788 -117.020 -11.875 169.914 1.00 96.75 A C -ATOM 11176 CD1 LEU B1788 -116.162 -10.620 169.970 1.00 99.30 A C -ATOM 11177 CD2 LEU B1788 -116.372 -12.931 169.033 1.00103.00 A C -ATOM 11178 N VAL B1789 -120.194 -11.506 171.825 1.00110.52 A N -ATOM 11179 CA VAL B1789 -121.436 -10.907 171.345 1.00108.73 A C -ATOM 11180 C VAL B1789 -121.962 -9.882 172.339 1.00109.40 A C -ATOM 11181 O VAL B1789 -122.634 -8.918 171.950 1.00107.18 A O -ATOM 11182 CB VAL B1789 -122.484 -11.996 171.048 1.00104.60 A C -ATOM 11183 CG1 VAL B1789 -122.013 -12.892 169.915 1.00101.86 A C -ATOM 11184 CG2 VAL B1789 -122.777 -12.815 172.295 1.00113.47 A C -ATOM 11185 N GLU B1790 -121.671 -10.060 173.630 1.00107.16 A N -ATOM 11186 CA GLU B1790 -122.118 -9.093 174.627 1.00105.42 A C -ATOM 11187 C GLU B1790 -121.346 -7.786 174.503 1.00108.34 A C -ATOM 11188 O GLU B1790 -121.936 -6.699 174.533 1.00101.37 A O -ATOM 11189 CB GLU B1790 -121.964 -9.677 176.032 1.00118.25 A C -ATOM 11190 CG GLU B1790 -122.646 -8.868 177.121 1.00123.20 A C -ATOM 11191 CD GLU B1790 -124.145 -9.085 177.153 1.00125.99 A C -ATOM 11192 OE1 GLU B1790 -124.595 -10.189 176.777 1.00124.04 A O -ATOM 11193 OE2 GLU B1790 -124.875 -8.153 177.552 1.00126.42 A O -ATOM 11194 N GLN B1791 -120.021 -7.873 174.361 1.00113.01 A N -ATOM 11195 CA GLN B1791 -119.208 -6.668 174.244 1.00112.83 A C -ATOM 11196 C GLN B1791 -119.447 -5.954 172.920 1.00110.47 A C -ATOM 11197 O GLN B1791 -119.375 -4.721 172.862 1.00110.84 A O -ATOM 11198 CB GLN B1791 -117.728 -7.018 174.400 1.00109.59 A C -ATOM 11199 CG GLN B1791 -116.998 -6.190 175.447 1.00109.32 A C -ATOM 11200 CD GLN B1791 -116.796 -4.750 175.017 1.00116.58 A C -ATOM 11201 NE2 GLN B1791 -116.826 -3.836 175.981 1.00101.60 A N -ATOM 11202 OE1 GLN B1791 -116.616 -4.461 173.834 1.00126.87 A O -ATOM 11203 N THR B1792 -119.735 -6.703 171.853 1.00108.84 A N -ATOM 11204 CA THR B1792 -119.983 -6.074 170.560 1.00112.06 A C -ATOM 11205 C THR B1792 -121.318 -5.339 170.551 1.00109.00 A C -ATOM 11206 O THR B1792 -121.413 -4.219 170.034 1.00105.50 A O -ATOM 11207 CB THR B1792 -119.939 -7.120 169.446 1.00109.72 A C -ATOM 11208 CG2 THR B1792 -119.986 -6.446 168.084 1.00103.19 A C -ATOM 11209 OG1 THR B1792 -118.728 -7.880 169.551 1.00103.36 A O -ATOM 11210 N LEU B1793 -122.361 -5.950 171.120 1.00111.49 A N -ATOM 11211 CA LEU B1793 -123.655 -5.280 171.192 1.00109.79 A C -ATOM 11212 C LEU B1793 -123.635 -4.126 172.186 1.00111.93 A C -ATOM 11213 O LEU B1793 -124.344 -3.132 171.991 1.00113.01 A O -ATOM 11214 CB LEU B1793 -124.750 -6.280 171.566 1.00105.35 A C -ATOM 11215 CG LEU B1793 -125.101 -7.359 170.539 1.00103.15 A C -ATOM 11216 CD1 LEU B1793 -126.262 -8.210 171.033 1.00104.15 A C -ATOM 11217 CD2 LEU B1793 -125.420 -6.742 169.187 1.00104.93 A C -ATOM 11218 N SER B1794 -122.837 -4.237 173.252 1.00109.02 A N -ATOM 11219 CA SER B1794 -122.764 -3.161 174.234 1.00105.79 A C -ATOM 11220 C SER B1794 -122.105 -1.916 173.656 1.00110.98 A C -ATOM 11221 O SER B1794 -122.427 -0.797 174.073 1.00114.64 A O -ATOM 11222 CB SER B1794 -122.010 -3.631 175.478 1.00108.56 A C -ATOM 11223 OG SER B1794 -121.970 -2.613 176.463 1.00126.95 A O -ATOM 11224 N ASP B1795 -121.182 -2.084 172.707 1.00111.43 A N -ATOM 11225 CA ASP B1795 -120.599 -0.927 172.036 1.00109.60 A C -ATOM 11226 C ASP B1795 -121.640 -0.206 171.190 1.00111.71 A C -ATOM 11227 O ASP B1795 -121.669 1.029 171.147 1.00114.28 A O -ATOM 11228 CB ASP B1795 -119.411 -1.358 171.177 1.00109.05 A C -ATOM 11229 CG ASP B1795 -118.272 -1.925 171.999 1.00106.36 A C -ATOM 11230 OD1 ASP B1795 -118.032 -1.418 173.115 1.00116.16 A O -ATOM 11231 OD2 ASP B1795 -117.616 -2.879 171.530 1.00102.67 A O -ATOM 11232 N LEU B1796 -122.506 -0.963 170.512 1.00106.06 A N -ATOM 11233 CA LEU B1796 -123.583 -0.360 169.737 1.00111.56 A C -ATOM 11234 C LEU B1796 -124.669 0.232 170.626 1.00115.04 A C -ATOM 11235 O LEU B1796 -125.459 1.055 170.152 1.00114.44 A O -ATOM 11236 CB LEU B1796 -124.191 -1.396 168.791 1.00112.60 A C -ATOM 11237 CG LEU B1796 -123.231 -2.107 167.835 1.00107.54 A C -ATOM 11238 CD1 LEU B1796 -123.906 -3.309 167.192 1.00104.49 A C -ATOM 11239 CD2 LEU B1796 -122.722 -1.147 166.773 1.00108.41 A C -ATOM 11240 N GLU B1797 -124.724 -0.168 171.898 1.00112.82 A N -ATOM 11241 CA GLU B1797 -125.728 0.369 172.812 1.00113.69 A C -ATOM 11242 C GLU B1797 -125.488 1.850 173.079 1.00122.02 A C -ATOM 11243 O GLU B1797 -126.354 2.691 172.811 1.00120.89 A O -ATOM 11244 CB GLU B1797 -125.720 -0.427 174.120 1.00122.60 A C -ATOM 11245 CG GLU B1797 -126.380 0.279 175.299 1.00127.94 A C -ATOM 11246 CD GLU B1797 -127.883 0.418 175.142 1.00133.58 A C -ATOM 11247 OE1 GLU B1797 -128.473 -0.318 174.323 1.00128.14 A O -ATOM 11248 OE2 GLU B1797 -128.476 1.266 175.842 1.00138.75 A O -ATOM 11249 N GLN B1798 -124.309 2.190 173.604 1.00126.18 A N -ATOM 11250 CA GLN B1798 -123.996 3.582 173.900 1.00126.46 A C -ATOM 11251 C GLN B1798 -123.685 4.392 172.648 1.00115.24 A C -ATOM 11252 O GLN B1798 -123.534 5.614 172.744 1.00112.10 A O -ATOM 11253 CB GLN B1798 -122.823 3.658 174.880 1.00124.86 A C -ATOM 11254 CG GLN B1798 -122.852 4.881 175.785 1.00127.01 A C -ATOM 11255 CD GLN B1798 -124.077 4.916 176.680 1.00130.96 A C -ATOM 11256 NE2 GLN B1798 -124.708 6.081 176.775 1.00118.59 A N -ATOM 11257 OE1 GLN B1798 -124.453 3.906 177.276 1.00134.16 A O -ATOM 11258 N SER B1799 -123.585 3.748 171.488 1.00113.75 A N -ATOM 11259 CA SER B1799 -123.408 4.441 170.220 1.00120.19 A C -ATOM 11260 C SER B1799 -124.734 4.766 169.544 1.00124.46 A C -ATOM 11261 O SER B1799 -124.733 5.251 168.407 1.00126.73 A O -ATOM 11262 CB SER B1799 -122.533 3.608 169.280 1.00114.81 A C -ATOM 11263 OG SER B1799 -121.249 3.391 169.838 1.00116.88 A O -ATOM 11264 N LYS B1800 -125.857 4.498 170.214 1.00117.47 A N -ATOM 11265 CA LYS B1800 -127.202 4.792 169.721 1.00109.48 A C -ATOM 11266 C LYS B1800 -127.535 4.042 168.434 1.00114.91 A C -ATOM 11267 O LYS B1800 -128.482 4.404 167.729 1.00115.53 A O -ATOM 11268 CB LYS B1800 -127.404 6.299 169.519 1.00113.44 A C -ATOM 11269 CG LYS B1800 -127.343 7.110 170.804 1.00115.40 A C -ATOM 11270 CD LYS B1800 -127.288 8.603 170.520 1.00118.52 A C -ATOM 11271 CE LYS B1800 -125.857 9.127 170.530 1.00115.58 A C -ATOM 11272 NZ LYS B1800 -124.985 8.453 169.527 1.00114.90 A N -ATOM 11273 N CYS B1801 -126.774 2.994 168.112 1.00118.12 A N -ATOM 11274 CA CYS B1801 -127.067 2.204 166.922 1.00118.36 A C -ATOM 11275 C CYS B1801 -128.177 1.194 167.184 1.00118.81 A C -ATOM 11276 O CYS B1801 -129.091 1.045 166.365 1.00120.99 A O -ATOM 11277 CB CYS B1801 -125.804 1.496 166.433 1.00117.27 A C -ATOM 11278 SG CYS B1801 -124.657 2.562 165.526 1.00114.90 A S -ATOM 11279 N ILE B1802 -128.113 0.491 168.313 1.00116.24 A N -ATOM 11280 CA ILE B1802 -129.164 -0.442 168.698 1.00115.85 A C -ATOM 11281 C ILE B1802 -129.681 -0.068 170.080 1.00120.06 A C -ATOM 11282 O ILE B1802 -129.216 0.904 170.685 1.00119.33 A O -ATOM 11283 CB ILE B1802 -128.664 -1.898 168.673 1.00111.25 A C -ATOM 11284 CG1 ILE B1802 -127.603 -2.112 169.754 1.00104.00 A C -ATOM 11285 CG2 ILE B1802 -128.123 -2.257 167.295 1.00112.91 A C -ATOM 11286 CD1 ILE B1802 -127.050 -3.510 169.795 1.00107.92 A C -ATOM 11287 N SER B1803 -130.648 -0.831 170.586 1.00119.87 A N -ATOM 11288 CA SER B1803 -131.241 -0.575 171.895 1.00118.44 A C -ATOM 11289 C SER B1803 -131.414 -1.906 172.612 1.00123.50 A C -ATOM 11290 O SER B1803 -132.208 -2.747 172.178 1.00117.73 A O -ATOM 11291 CB SER B1803 -132.579 0.153 171.762 1.00119.65 A C -ATOM 11292 OG SER B1803 -133.142 0.429 173.030 1.00123.94 A O -ATOM 11293 N ILE B1804 -130.676 -2.097 173.700 1.00131.39 A N -ATOM 11294 CA ILE B1804 -130.813 -3.287 174.532 1.00127.99 A C -ATOM 11295 C ILE B1804 -131.899 -3.020 175.566 1.00130.67 A C -ATOM 11296 O ILE B1804 -131.805 -2.069 176.350 1.00123.18 A O -ATOM 11297 CB ILE B1804 -129.485 -3.661 175.209 1.00124.48 A C -ATOM 11298 CG1 ILE B1804 -128.540 -4.343 174.216 1.00117.38 A C -ATOM 11299 CG2 ILE B1804 -129.731 -4.571 176.406 1.00126.77 A C -ATOM 11300 CD1 ILE B1804 -127.733 -3.387 173.369 1.00117.60 A C -ATOM 11301 N GLU B1805 -132.936 -3.854 175.562 1.00133.09 A N -ATOM 11302 CA GLU B1805 -134.052 -3.730 176.489 1.00135.02 A C -ATOM 11303 C GLU B1805 -134.062 -4.829 177.540 1.00139.05 A C -ATOM 11304 O GLU B1805 -134.080 -4.540 178.740 1.00137.59 A O -ATOM 11305 CB GLU B1805 -135.376 -3.727 175.711 1.00130.20 A C -ATOM 11306 CG GLU B1805 -135.527 -2.533 174.779 1.00130.68 A C -ATOM 11307 CD GLU B1805 -136.183 -2.895 173.461 1.00131.87 A C -ATOM 11308 OE1 GLU B1805 -136.605 -4.060 173.303 1.00135.33 A O -ATOM 11309 OE2 GLU B1805 -136.275 -2.014 172.581 1.00126.86 A O -ATOM 11310 N ASP B1806 -134.043 -6.087 177.121 1.00134.92 A N -ATOM 11311 CA ASP B1806 -133.955 -7.221 178.026 1.00139.51 A C -ATOM 11312 C ASP B1806 -132.583 -7.873 177.888 1.00134.84 A C -ATOM 11313 O ASP B1806 -131.738 -7.442 177.098 1.00139.32 A O -ATOM 11314 CB ASP B1806 -135.078 -8.222 177.745 1.00144.07 A C -ATOM 11315 CG ASP B1806 -135.623 -8.857 179.009 1.00143.40 A C -ATOM 11316 OD1 ASP B1806 -134.899 -8.877 180.026 1.00142.50 A O -ATOM 11317 OD2 ASP B1806 -136.776 -9.337 178.984 1.00143.77 A O -ATOM 11318 N GLU B1807 -132.363 -8.930 178.672 1.00132.97 A N -ATOM 11319 CA GLU B1807 -131.127 -9.694 178.560 1.00141.80 A C -ATOM 11320 C GLU B1807 -131.037 -10.461 177.247 1.00143.06 A C -ATOM 11321 O GLU B1807 -129.987 -11.044 176.956 1.00139.84 A O -ATOM 11322 CB GLU B1807 -131.001 -10.661 179.742 1.00143.07 A C -ATOM 11323 CG GLU B1807 -129.592 -11.198 179.975 1.00146.70 A C -ATOM 11324 CD GLU B1807 -129.566 -12.395 180.906 1.00148.54 A C -ATOM 11325 OE1 GLU B1807 -130.571 -12.626 181.610 1.00152.20 A O -ATOM 11326 OE2 GLU B1807 -128.539 -13.106 180.930 1.00141.08 A O -ATOM 11327 N MET B1808 -132.102 -10.467 176.445 1.00137.51 A N -ATOM 11328 CA MET B1808 -132.130 -11.216 175.195 1.00130.97 A C -ATOM 11329 C MET B1808 -132.344 -10.314 173.987 1.00132.69 A C -ATOM 11330 O MET B1808 -131.459 -10.224 173.131 1.00132.64 A O -ATOM 11331 CB MET B1808 -133.218 -12.297 175.267 1.00139.98 A C -ATOM 11332 CG MET B1808 -134.472 -11.866 176.018 1.00147.90 A C -ATOM 11333 SD MET B1808 -135.672 -13.194 176.232 1.00159.94 A S -ATOM 11334 CE MET B1808 -136.896 -12.380 177.256 1.00145.37 A C -ATOM 11335 N ASP B1809 -133.480 -9.626 173.901 1.00134.93 A N -ATOM 11336 CA ASP B1809 -133.862 -8.943 172.673 1.00133.57 A C -ATOM 11337 C ASP B1809 -133.031 -7.685 172.439 1.00132.01 A C -ATOM 11338 O ASP B1809 -132.643 -6.980 173.374 1.00127.16 A O -ATOM 11339 CB ASP B1809 -135.346 -8.580 172.708 1.00127.71 A C -ATOM 11340 CG ASP B1809 -136.244 -9.778 172.482 1.00133.66 A C -ATOM 11341 OD1 ASP B1809 -136.084 -10.787 173.201 1.00133.09 A O -ATOM 11342 OD2 ASP B1809 -137.112 -9.712 171.586 1.00143.11 A O -ATOM 11343 N VAL B1810 -132.764 -7.413 171.161 1.00127.47 A N -ATOM 11344 CA VAL B1810 -132.117 -6.188 170.713 1.00124.54 A C -ATOM 11345 C VAL B1810 -132.899 -5.652 169.522 1.00126.34 A C -ATOM 11346 O VAL B1810 -133.571 -6.403 168.808 1.00122.77 A O -ATOM 11347 CB VAL B1810 -130.635 -6.411 170.336 1.00123.55 A C -ATOM 11348 CG1 VAL B1810 -129.805 -6.698 171.578 1.00134.91 A C -ATOM 11349 CG2 VAL B1810 -130.507 -7.544 169.329 1.00117.37 A C -ATOM 11350 N ALA B1811 -132.811 -4.338 169.309 1.00126.84 A N -ATOM 11351 CA ALA B1811 -133.556 -3.683 168.244 1.00124.84 A C -ATOM 11352 C ALA B1811 -132.735 -2.549 167.646 1.00121.32 A C -ATOM 11353 O ALA B1811 -132.026 -1.843 168.379 1.00120.41 A O -ATOM 11354 CB ALA B1811 -134.896 -3.135 168.755 1.00125.37 A C -ATOM 11355 N PRO B1812 -132.811 -2.347 166.334 1.00116.61 A N -ATOM 11356 CA PRO B1812 -132.046 -1.269 165.702 1.00116.26 A C -ATOM 11357 C PRO B1812 -132.677 0.094 165.946 1.00114.71 A C -ATOM 11358 O PRO B1812 -133.865 0.223 166.246 1.00113.86 A O -ATOM 11359 CB PRO B1812 -132.088 -1.636 164.215 1.00110.74 A C -ATOM 11360 CG PRO B1812 -133.370 -2.378 164.063 1.00108.84 A C -ATOM 11361 CD PRO B1812 -133.569 -3.140 165.350 1.00108.39 A C -ATOM 11362 N LEU B1813 -131.845 1.126 165.804 1.00113.14 A N -ATOM 11363 CA LEU B1813 -132.291 2.500 166.001 1.00109.09 A C -ATOM 11364 C LEU B1813 -131.979 3.355 164.779 1.00101.37 A C -ATOM 11365 O LEU B1813 -131.567 2.832 163.738 1.00108.01 A O -ATOM 11366 CB LEU B1813 -131.643 3.101 167.248 1.00110.55 A C -ATOM 11367 CG LEU B1813 -132.029 2.459 168.580 1.00113.32 A C -ATOM 11368 CD1 LEU B1813 -131.355 3.184 169.729 1.00121.79 A C -ATOM 11369 CD2 LEU B1813 -133.540 2.455 168.756 1.00122.13 A C -ATOM 11370 N ASN B1814 -132.167 4.671 164.901 1.00 94.33 A N -ATOM 11371 CA ASN B1814 -131.954 5.564 163.766 1.00106.52 A C -ATOM 11372 C ASN B1814 -130.497 5.553 163.320 1.00115.18 A C -ATOM 11373 O ASN B1814 -130.202 5.425 162.126 1.00113.97 A O -ATOM 11374 CB ASN B1814 -132.397 6.983 164.127 1.00106.42 A C -ATOM 11375 CG ASN B1814 -132.082 7.986 163.034 1.00116.92 A C -ATOM 11376 ND2 ASN B1814 -132.824 7.917 161.934 1.00116.92 A N -ATOM 11377 OD1 ASN B1814 -131.181 8.813 163.176 1.00115.93 A O -ATOM 11378 N LEU B1815 -129.568 5.687 164.270 1.00118.84 A N -ATOM 11379 CA LEU B1815 -128.151 5.680 163.922 1.00114.87 A C -ATOM 11380 C LEU B1815 -127.711 4.327 163.379 1.00113.09 A C -ATOM 11381 O LEU B1815 -126.771 4.257 162.579 1.00109.83 A O -ATOM 11382 CB LEU B1815 -127.303 6.061 165.138 1.00115.56 A C -ATOM 11383 CG LEU B1815 -127.206 7.540 165.533 1.00113.29 A C -ATOM 11384 CD1 LEU B1815 -126.844 8.400 164.329 1.00115.31 A C -ATOM 11385 CD2 LEU B1815 -128.484 8.039 166.197 1.00119.97 A C -ATOM 11386 N GLY B1816 -128.375 3.245 163.794 1.00114.58 A N -ATOM 11387 CA GLY B1816 -127.995 1.926 163.324 1.00114.43 A C -ATOM 11388 C GLY B1816 -128.437 1.626 161.909 1.00108.48 A C -ATOM 11389 O GLY B1816 -127.754 0.890 161.190 1.00105.94 A O -ATOM 11390 N MET B1817 -129.575 2.180 161.487 1.00107.54 A N -ATOM 11391 CA MET B1817 -130.062 1.932 160.134 1.00116.31 A C -ATOM 11392 C MET B1817 -129.260 2.704 159.094 1.00112.94 A C -ATOM 11393 O MET B1817 -128.971 2.175 158.015 1.00109.30 A O -ATOM 11394 CB MET B1817 -131.544 2.293 160.032 1.00113.21 A C -ATOM 11395 CG MET B1817 -132.444 1.501 160.965 1.00107.17 A C -ATOM 11396 SD MET B1817 -134.179 1.972 160.821 1.00122.56 A S -ATOM 11397 CE MET B1817 -134.077 3.737 161.117 1.00108.99 A C -ATOM 11398 N ILE B1818 -128.889 3.949 159.398 1.00106.85 A N -ATOM 11399 CA ILE B1818 -128.136 4.749 158.437 1.00103.62 A C -ATOM 11400 C ILE B1818 -126.717 4.217 158.280 1.00107.39 A C -ATOM 11401 O ILE B1818 -126.083 4.423 157.238 1.00112.02 A O -ATOM 11402 CB ILE B1818 -128.143 6.232 158.853 1.00 97.77 A C -ATOM 11403 CG1 ILE B1818 -127.360 6.430 160.152 1.00107.49 A C -ATOM 11404 CG2 ILE B1818 -129.570 6.734 159.014 1.00101.79 A C -ATOM 11405 CD1 ILE B1818 -127.275 7.871 160.598 1.00112.39 A C -ATOM 11406 N ALA B1819 -126.195 3.527 159.297 1.00110.19 A N -ATOM 11407 CA ALA B1819 -124.859 2.952 159.199 1.00107.69 A C -ATOM 11408 C ALA B1819 -124.845 1.681 158.358 1.00106.15 A C -ATOM 11409 O ALA B1819 -123.854 1.410 157.671 1.00110.57 A O -ATOM 11410 CB ALA B1819 -124.301 2.671 160.596 1.00108.38 A C -ATOM 11411 N ALA B1820 -125.924 0.896 158.398 1.00105.98 A N -ATOM 11412 CA ALA B1820 -126.046 -0.293 157.565 1.00108.23 A C -ATOM 11413 C ALA B1820 -126.532 0.010 156.155 1.00116.68 A C -ATOM 11414 O ALA B1820 -126.247 -0.769 155.238 1.00118.02 A O -ATOM 11415 CB ALA B1820 -127.002 -1.296 158.213 1.00111.02 A C -ATOM 11416 N TYR B1821 -127.249 1.118 155.963 1.00117.38 A N -ATOM 11417 CA TYR B1821 -127.746 1.465 154.636 1.00121.12 A C -ATOM 11418 C TYR B1821 -126.605 1.866 153.711 1.00117.18 A C -ATOM 11419 O TYR B1821 -126.500 1.368 152.585 1.00120.90 A O -ATOM 11420 CB TYR B1821 -128.775 2.592 154.746 1.00125.29 A C -ATOM 11421 CG TYR B1821 -129.643 2.785 153.521 1.00140.71 A C -ATOM 11422 CD1 TYR B1821 -129.618 1.876 152.470 1.00138.97 A C -ATOM 11423 CD2 TYR B1821 -130.489 3.883 153.415 1.00141.13 A C -ATOM 11424 CE1 TYR B1821 -130.408 2.056 151.352 1.00137.34 A C -ATOM 11425 CE2 TYR B1821 -131.283 4.069 152.301 1.00140.92 A C -ATOM 11426 CZ TYR B1821 -131.238 3.153 151.273 1.00143.09 A C -ATOM 11427 OH TYR B1821 -132.027 3.332 150.161 1.00143.84 A O -ATOM 11428 N TYR B1822 -125.740 2.767 154.170 1.00112.83 A N -ATOM 11429 CA TYR B1822 -124.665 3.308 153.350 1.00115.34 A C -ATOM 11430 C TYR B1822 -123.362 2.529 153.482 1.00117.97 A C -ATOM 11431 O TYR B1822 -122.339 2.974 152.952 1.00119.25 A O -ATOM 11432 CB TYR B1822 -124.415 4.776 153.709 1.00112.91 A C -ATOM 11433 CG TYR B1822 -125.582 5.706 153.457 1.00109.68 A C -ATOM 11434 CD1 TYR B1822 -126.647 5.322 152.653 1.00113.81 A C -ATOM 11435 CD2 TYR B1822 -125.613 6.973 154.023 1.00119.01 A C -ATOM 11436 CE1 TYR B1822 -127.712 6.173 152.424 1.00121.37 A C -ATOM 11437 CE2 TYR B1822 -126.672 7.831 153.800 1.00122.04 A C -ATOM 11438 CZ TYR B1822 -127.718 7.426 153.000 1.00126.41 A C -ATOM 11439 OH TYR B1822 -128.774 8.280 152.776 1.00131.85 A O -ATOM 11440 N TYR B1823 -123.376 1.384 154.170 1.00114.73 A N -ATOM 11441 CA TYR B1823 -122.158 0.621 154.459 1.00110.19 A C -ATOM 11442 C TYR B1823 -121.128 1.497 155.170 1.00108.83 A C -ATOM 11443 O TYR B1823 -119.927 1.427 154.901 1.00114.74 A O -ATOM 11444 CB TYR B1823 -121.572 0.002 153.186 1.00101.29 A C -ATOM 11445 CG TYR B1823 -120.846 -1.310 153.403 1.00 99.73 A C -ATOM 11446 CD1 TYR B1823 -119.493 -1.337 153.714 1.00102.82 A C -ATOM 11447 CD2 TYR B1823 -121.515 -2.522 153.290 1.00 98.54 A C -ATOM 11448 CE1 TYR B1823 -118.827 -2.532 153.911 1.00102.62 A C -ATOM 11449 CE2 TYR B1823 -120.858 -3.723 153.485 1.00 93.71 A C -ATOM 11450 CZ TYR B1823 -119.514 -3.722 153.795 1.00 98.37 A C -ATOM 11451 OH TYR B1823 -118.854 -4.913 153.990 1.00 97.55 A O -ATOM 11452 N ILE B1824 -121.609 2.338 156.081 1.00110.65 A N -ATOM 11453 CA ILE B1824 -120.777 3.282 156.819 1.00110.52 A C -ATOM 11454 C ILE B1824 -120.517 2.722 158.209 1.00108.36 A C -ATOM 11455 O ILE B1824 -121.422 2.170 158.849 1.00108.27 A O -ATOM 11456 CB ILE B1824 -121.449 4.667 156.889 1.00108.30 A C -ATOM 11457 CG1 ILE B1824 -121.348 5.376 155.538 1.00109.82 A C -ATOM 11458 CG2 ILE B1824 -120.833 5.525 157.982 1.00103.53 A C -ATOM 11459 CD1 ILE B1824 -121.920 6.772 155.545 1.00108.72 A C -ATOM 11460 N ASN B1825 -119.275 2.851 158.674 1.00107.31 A N -ATOM 11461 CA ASN B1825 -118.919 2.372 160.002 1.00107.24 A C -ATOM 11462 C ASN B1825 -119.746 3.083 161.068 1.00110.05 A C -ATOM 11463 O ASN B1825 -120.098 4.259 160.934 1.00108.71 A O -ATOM 11464 CB ASN B1825 -117.427 2.582 160.260 1.00103.79 A C -ATOM 11465 CG ASN B1825 -116.970 1.962 161.564 1.00106.12 A C -ATOM 11466 ND2 ASN B1825 -116.720 0.658 161.544 1.00107.27 A N -ATOM 11467 OD1 ASN B1825 -116.844 2.646 162.579 1.00112.16 A O -ATOM 11468 N TYR B1826 -120.058 2.350 162.140 1.00107.60 A N -ATOM 11469 CA TYR B1826 -120.938 2.883 163.175 1.00104.84 A C -ATOM 11470 C TYR B1826 -120.289 4.031 163.941 1.00105.91 A C -ATOM 11471 O TYR B1826 -120.996 4.901 164.461 1.00103.18 A O -ATOM 11472 CB TYR B1826 -121.354 1.768 164.135 1.00110.13 A C -ATOM 11473 CG TYR B1826 -120.268 1.333 165.094 1.00106.84 A C -ATOM 11474 CD1 TYR B1826 -119.134 0.672 164.640 1.00103.29 A C -ATOM 11475 CD2 TYR B1826 -120.384 1.574 166.457 1.00106.10 A C -ATOM 11476 CE1 TYR B1826 -118.142 0.273 165.515 1.00106.43 A C -ATOM 11477 CE2 TYR B1826 -119.398 1.176 167.339 1.00110.92 A C -ATOM 11478 CZ TYR B1826 -118.280 0.525 166.863 1.00109.90 A C -ATOM 11479 OH TYR B1826 -117.296 0.127 167.739 1.00 99.22 A O -ATOM 11480 N THR B1827 -118.958 4.053 164.026 1.00110.51 A N -ATOM 11481 CA THR B1827 -118.283 5.166 164.683 1.00107.51 A C -ATOM 11482 C THR B1827 -118.301 6.430 163.834 1.00108.55 A C -ATOM 11483 O THR B1827 -118.181 7.531 164.381 1.00105.09 A O -ATOM 11484 CB THR B1827 -116.839 4.793 165.021 1.00104.54 A C -ATOM 11485 CG2 THR B1827 -116.802 3.584 165.941 1.00103.46 A C -ATOM 11486 OG1 THR B1827 -116.126 4.492 163.815 1.00106.29 A O -ATOM 11487 N THR B1828 -118.447 6.296 162.514 1.00105.99 A N -ATOM 11488 CA THR B1828 -118.499 7.470 161.650 1.00105.89 A C -ATOM 11489 C THR B1828 -119.789 8.252 161.863 1.00106.83 A C -ATOM 11490 O THR B1828 -119.761 9.466 162.096 1.00101.15 A O -ATOM 11491 CB THR B1828 -118.361 7.053 160.186 1.00108.96 A C -ATOM 11492 CG2 THR B1828 -118.444 8.268 159.281 1.00104.27 A C -ATOM 11493 OG1 THR B1828 -117.103 6.397 159.988 1.00107.96 A O -ATOM 11494 N ILE B1829 -120.936 7.570 161.783 1.00109.29 A N -ATOM 11495 CA ILE B1829 -122.209 8.232 162.037 1.00113.25 A C -ATOM 11496 C ILE B1829 -122.333 8.654 163.494 1.00113.33 A C -ATOM 11497 O ILE B1829 -123.079 9.591 163.802 1.00114.49 A O -ATOM 11498 CB ILE B1829 -123.384 7.327 161.618 1.00109.90 A C -ATOM 11499 CG1 ILE B1829 -123.238 5.928 162.222 1.00109.09 A C -ATOM 11500 CG2 ILE B1829 -123.481 7.250 160.101 1.00105.63 A C -ATOM 11501 CD1 ILE B1829 -124.014 5.724 163.505 1.00108.99 A C -ATOM 11502 N GLU B1830 -121.621 7.984 164.404 1.00112.66 A N -ATOM 11503 CA GLU B1830 -121.570 8.450 165.785 1.00111.99 A C -ATOM 11504 C GLU B1830 -120.786 9.751 165.890 1.00109.99 A C -ATOM 11505 O GLU B1830 -121.164 10.652 166.648 1.00113.63 A O -ATOM 11506 CB GLU B1830 -120.957 7.375 166.683 1.00109.06 A C -ATOM 11507 CG GLU B1830 -120.904 7.757 168.155 1.00117.79 A C -ATOM 11508 CD GLU B1830 -120.439 6.617 169.040 1.00119.39 A C -ATOM 11509 OE1 GLU B1830 -119.710 5.733 168.542 1.00118.85 A O -ATOM 11510 OE2 GLU B1830 -120.803 6.605 170.234 1.00110.86 A O -ATOM 11511 N LEU B1831 -119.690 9.865 165.136 1.00109.87 A N -ATOM 11512 CA LEU B1831 -118.957 11.126 165.082 1.00113.59 A C -ATOM 11513 C LEU B1831 -119.798 12.220 164.436 1.00114.15 A C -ATOM 11514 O LEU B1831 -119.712 13.390 164.827 1.00112.91 A O -ATOM 11515 CB LEU B1831 -117.645 10.938 164.321 1.00112.79 A C -ATOM 11516 CG LEU B1831 -116.788 12.190 164.121 1.00109.76 A C -ATOM 11517 CD1 LEU B1831 -116.134 12.613 165.427 1.00115.90 A C -ATOM 11518 CD2 LEU B1831 -115.746 11.960 163.039 1.00104.80 A C -ATOM 11519 N PHE B1832 -120.616 11.857 163.446 1.00113.33 A N -ATOM 11520 CA PHE B1832 -121.497 12.835 162.816 1.00115.21 A C -ATOM 11521 C PHE B1832 -122.509 13.378 163.816 1.00118.51 A C -ATOM 11522 O PHE B1832 -122.682 14.595 163.944 1.00117.83 A O -ATOM 11523 CB PHE B1832 -122.203 12.207 161.612 1.00107.50 A C -ATOM 11524 CG PHE B1832 -121.297 11.950 160.440 1.00114.27 A C -ATOM 11525 CD1 PHE B1832 -120.035 12.518 160.382 1.00117.08 A C -ATOM 11526 CD2 PHE B1832 -121.710 11.144 159.391 1.00117.48 A C -ATOM 11527 CE1 PHE B1832 -119.200 12.284 159.305 1.00114.12 A C -ATOM 11528 CE2 PHE B1832 -120.880 10.906 158.311 1.00106.85 A C -ATOM 11529 CZ PHE B1832 -119.624 11.478 158.268 1.00107.73 A C -ATOM 11530 N SER B1833 -123.181 12.486 164.547 1.00115.36 A N -ATOM 11531 CA SER B1833 -124.133 12.922 165.563 1.00116.30 A C -ATOM 11532 C SER B1833 -123.455 13.642 166.720 1.00113.56 A C -ATOM 11533 O SER B1833 -124.127 14.367 167.461 1.00113.06 A O -ATOM 11534 CB SER B1833 -124.925 11.725 166.092 1.00121.51 A C -ATOM 11535 OG SER B1833 -124.094 10.855 166.840 1.00116.52 A O -ATOM 11536 N MET B1834 -122.146 13.461 166.892 1.00117.46 A N -ATOM 11537 CA MET B1834 -121.404 14.117 167.962 1.00118.31 A C -ATOM 11538 C MET B1834 -120.950 15.520 167.576 1.00122.02 A C -ATOM 11539 O MET B1834 -120.963 16.426 168.416 1.00124.13 A O -ATOM 11540 CB MET B1834 -120.194 13.261 168.353 1.00119.44 A C -ATOM 11541 CG MET B1834 -119.154 13.972 169.210 1.00128.41 A C -ATOM 11542 SD MET B1834 -119.814 14.508 170.800 1.00148.91 A S -ATOM 11543 CE MET B1834 -118.359 15.240 171.546 1.00133.20 A C -ATOM 11544 N SER B1835 -120.574 15.724 166.314 1.00121.71 A N -ATOM 11545 CA SER B1835 -120.000 16.989 165.870 1.00121.41 A C -ATOM 11546 C SER B1835 -120.999 17.910 165.183 1.00120.91 A C -ATOM 11547 O SER B1835 -120.819 19.131 165.223 1.00124.12 A O -ATOM 11548 CB SER B1835 -118.827 16.730 164.918 1.00125.40 A C -ATOM 11549 OG SER B1835 -117.861 15.884 165.517 1.00125.56 A O -ATOM 11550 N LEU B1836 -122.038 17.366 164.554 1.00117.32 A N -ATOM 11551 CA LEU B1836 -122.982 18.193 163.810 1.00121.06 A C -ATOM 11552 C LEU B1836 -123.887 18.960 164.766 1.00126.44 A C -ATOM 11553 O LEU B1836 -124.616 18.359 165.562 1.00128.04 A O -ATOM 11554 CB LEU B1836 -123.815 17.330 162.866 1.00115.51 A C -ATOM 11555 CG LEU B1836 -123.108 16.787 161.624 1.00119.06 A C -ATOM 11556 CD1 LEU B1836 -123.974 15.752 160.923 1.00117.87 A C -ATOM 11557 CD2 LEU B1836 -122.758 17.923 160.680 1.00126.50 A C -ATOM 11558 N ASN B1837 -123.843 20.285 164.685 1.00123.95 A N -ATOM 11559 CA ASN B1837 -124.756 21.155 165.412 1.00128.93 A C -ATOM 11560 C ASN B1837 -125.622 21.915 164.406 1.00135.10 A C -ATOM 11561 O ASN B1837 -125.640 21.606 163.211 1.00137.70 A O -ATOM 11562 CB ASN B1837 -123.985 22.094 166.348 1.00135.25 A C -ATOM 11563 CG ASN B1837 -122.879 22.858 165.641 1.00137.98 A C -ATOM 11564 ND2 ASN B1837 -121.816 23.167 166.376 1.00124.22 A N -ATOM 11565 OD1 ASN B1837 -122.976 23.169 164.455 1.00142.82 A O -ATOM 11566 N ALA B1838 -126.342 22.919 164.898 1.00134.58 A N -ATOM 11567 CA ALA B1838 -127.262 23.686 164.067 1.00138.63 A C -ATOM 11568 C ALA B1838 -126.574 24.788 163.269 1.00137.09 A C -ATOM 11569 O ALA B1838 -127.264 25.561 162.595 1.00132.77 A O -ATOM 11570 CB ALA B1838 -128.371 24.290 164.934 1.00138.62 A C -ATOM 11571 N LYS B1839 -125.243 24.880 163.319 1.00137.42 A N -ATOM 11572 CA LYS B1839 -124.524 25.949 162.637 1.00139.03 A C -ATOM 11573 C LYS B1839 -123.365 25.446 161.782 1.00144.26 A C -ATOM 11574 O LYS B1839 -122.538 26.259 161.351 1.00144.91 A O -ATOM 11575 CB LYS B1839 -124.003 26.976 163.650 1.00133.39 A C -ATOM 11576 CG LYS B1839 -125.036 28.001 164.089 1.00132.71 A C -ATOM 11577 CD LYS B1839 -124.410 29.057 164.986 1.00133.20 A C -ATOM 11578 CE LYS B1839 -125.341 30.243 165.184 1.00130.42 A C -ATOM 11579 NZ LYS B1839 -126.625 29.844 165.824 1.00128.92 A N -ATOM 11580 N THR B1840 -123.276 24.142 161.525 1.00143.08 A N -ATOM 11581 CA THR B1840 -122.207 23.607 160.686 1.00139.52 A C -ATOM 11582 C THR B1840 -122.385 24.111 159.258 1.00133.14 A C -ATOM 11583 O THR B1840 -123.353 23.752 158.580 1.00129.22 A O -ATOM 11584 CB THR B1840 -122.201 22.081 160.729 1.00135.08 A C -ATOM 11585 CG2 THR B1840 -121.601 21.584 162.036 1.00127.29 A C -ATOM 11586 OG1 THR B1840 -123.541 21.589 160.600 1.00136.97 A O -ATOM 11587 N LYS B1841 -121.453 24.942 158.803 1.00132.85 A N -ATOM 11588 CA LYS B1841 -121.524 25.545 157.480 1.00133.51 A C -ATOM 11589 C LYS B1841 -120.892 24.596 156.459 1.00132.38 A C -ATOM 11590 O LYS B1841 -120.748 23.397 156.713 1.00131.80 A O -ATOM 11591 CB LYS B1841 -120.854 26.922 157.504 1.00127.17 A C -ATOM 11592 CG LYS B1841 -121.358 27.834 158.610 1.00121.04 A C -ATOM 11593 CD LYS B1841 -120.750 29.222 158.504 1.00116.56 A C -ATOM 11594 CE LYS B1841 -121.270 30.134 159.603 1.00117.05 A C -ATOM 11595 NZ LYS B1841 -120.797 31.535 159.433 1.00117.42 A N -ATOM 11596 N VAL B1842 -120.507 25.119 155.294 1.00132.21 A N -ATOM 11597 CA VAL B1842 -119.907 24.276 154.265 1.00128.03 A C -ATOM 11598 C VAL B1842 -118.505 23.843 154.679 1.00127.77 A C -ATOM 11599 O VAL B1842 -118.147 22.664 154.574 1.00126.38 A O -ATOM 11600 CB VAL B1842 -119.906 25.003 152.906 1.00127.99 A C -ATOM 11601 CG1 VAL B1842 -119.404 26.433 153.056 1.00130.08 A C -ATOM 11602 CG2 VAL B1842 -119.066 24.238 151.895 1.00129.52 A C -ATOM 11603 N ARG B1843 -117.694 24.785 155.169 1.00130.10 A N -ATOM 11604 CA ARG B1843 -116.351 24.432 155.616 1.00128.75 A C -ATOM 11605 C ARG B1843 -116.386 23.643 156.919 1.00124.54 A C -ATOM 11606 O ARG B1843 -115.471 22.856 157.189 1.00118.78 A O -ATOM 11607 CB ARG B1843 -115.496 25.689 155.776 1.00132.67 A C -ATOM 11608 CG ARG B1843 -116.016 26.677 156.806 1.00130.35 A C -ATOM 11609 CD ARG B1843 -114.905 27.590 157.293 1.00131.25 A C -ATOM 11610 NE ARG B1843 -113.825 26.838 157.925 1.00135.14 A N -ATOM 11611 CZ ARG B1843 -112.763 27.392 158.500 1.00138.25 A C -ATOM 11612 NH1 ARG B1843 -112.633 28.712 158.524 1.00135.16 A N -ATOM 11613 NH2 ARG B1843 -111.830 26.628 159.050 1.00128.84 A N -ATOM 11614 N GLY B1844 -117.422 23.839 157.735 1.00131.75 A N -ATOM 11615 CA GLY B1844 -117.569 23.025 158.930 1.00130.23 A C -ATOM 11616 C GLY B1844 -117.880 21.578 158.603 1.00125.75 A C -ATOM 11617 O GLY B1844 -117.422 20.664 159.294 1.00120.18 A O -ATOM 11618 N LEU B1845 -118.661 21.349 157.545 1.00126.96 A N -ATOM 11619 CA LEU B1845 -118.934 19.986 157.104 1.00125.19 A C -ATOM 11620 C LEU B1845 -117.700 19.355 156.472 1.00125.10 A C -ATOM 11621 O LEU B1845 -117.458 18.153 156.635 1.00123.04 A O -ATOM 11622 CB LEU B1845 -120.102 19.981 156.118 1.00128.22 A C -ATOM 11623 CG LEU B1845 -121.496 20.200 156.705 1.00127.91 A C -ATOM 11624 CD1 LEU B1845 -122.432 20.762 155.651 1.00124.08 A C -ATOM 11625 CD2 LEU B1845 -122.042 18.899 157.262 1.00121.02 A C -ATOM 11626 N ILE B1846 -116.912 20.154 155.747 1.00127.47 A N -ATOM 11627 CA ILE B1846 -115.699 19.649 155.107 1.00123.80 A C -ATOM 11628 C ILE B1846 -114.782 18.996 156.133 1.00119.95 A C -ATOM 11629 O ILE B1846 -114.176 17.949 155.872 1.00117.68 A O -ATOM 11630 CB ILE B1846 -114.991 20.792 154.354 1.00117.84 A C -ATOM 11631 CG1 ILE B1846 -115.752 21.145 153.074 1.00115.75 A C -ATOM 11632 CG2 ILE B1846 -113.548 20.431 154.046 1.00113.14 A C -ATOM 11633 CD1 ILE B1846 -115.196 22.349 152.349 1.00121.01 A C -ATOM 11634 N GLU B1847 -114.683 19.590 157.324 1.00115.32 A N -ATOM 11635 CA GLU B1847 -113.806 19.045 158.353 1.00114.40 A C -ATOM 11636 C GLU B1847 -114.385 17.784 158.984 1.00113.49 A C -ATOM 11637 O GLU B1847 -113.630 16.909 159.422 1.00119.87 A O -ATOM 11638 CB GLU B1847 -113.541 20.108 159.420 1.00116.78 A C -ATOM 11639 CG GLU B1847 -112.539 19.703 160.486 1.00126.89 A C -ATOM 11640 CD GLU B1847 -112.084 20.879 161.326 1.00131.98 A C -ATOM 11641 OE1 GLU B1847 -112.027 22.006 160.790 1.00135.93 A O -ATOM 11642 OE2 GLU B1847 -111.786 20.677 162.523 1.00112.49 A O -ATOM 11643 N ILE B1848 -115.712 17.664 159.029 1.00112.15 A N -ATOM 11644 CA ILE B1848 -116.336 16.531 159.706 1.00117.77 A C -ATOM 11645 C ILE B1848 -116.274 15.277 158.843 1.00116.14 A C -ATOM 11646 O ILE B1848 -115.913 14.195 159.322 1.00116.71 A O -ATOM 11647 CB ILE B1848 -117.784 16.877 160.100 1.00117.02 A C -ATOM 11648 CG1 ILE B1848 -117.801 18.045 161.088 1.00120.78 A C -ATOM 11649 CG2 ILE B1848 -118.478 15.667 160.699 1.00112.98 A C -ATOM 11650 CD1 ILE B1848 -119.190 18.458 161.524 1.00115.75 A C -ATOM 11651 N ILE B1849 -116.628 15.397 157.561 1.00117.94 A N -ATOM 11652 CA ILE B1849 -116.609 14.233 156.678 1.00117.95 A C -ATOM 11653 C ILE B1849 -115.187 13.718 156.487 1.00113.70 A C -ATOM 11654 O ILE B1849 -114.971 12.507 156.349 1.00109.04 A O -ATOM 11655 CB ILE B1849 -117.286 14.575 155.336 1.00115.10 A C -ATOM 11656 CG1 ILE B1849 -118.793 14.751 155.537 1.00125.72 A C -ATOM 11657 CG2 ILE B1849 -117.023 13.498 154.294 1.00111.77 A C -ATOM 11658 CD1 ILE B1849 -119.320 16.099 155.120 1.00127.40 A C -ATOM 11659 N SER B1850 -114.195 14.611 156.501 1.00111.44 A N -ATOM 11660 CA SER B1850 -112.809 14.172 156.375 1.00108.22 A C -ATOM 11661 C SER B1850 -112.380 13.320 157.563 1.00109.16 A C -ATOM 11662 O SER B1850 -111.499 12.463 157.426 1.00105.31 A O -ATOM 11663 CB SER B1850 -111.886 15.381 156.227 1.00106.85 A C -ATOM 11664 OG SER B1850 -112.002 16.249 157.341 1.00113.62 A O -ATOM 11665 N ASN B1851 -112.989 13.531 158.729 1.00110.96 A N -ATOM 11666 CA ASN B1851 -112.674 12.762 159.926 1.00106.96 A C -ATOM 11667 C ASN B1851 -113.407 11.427 159.987 1.00105.46 A C -ATOM 11668 O ASN B1851 -113.413 10.791 161.046 1.00 89.89 A O -ATOM 11669 CB ASN B1851 -112.997 13.583 161.178 1.00 97.13 A C -ATOM 11670 CG ASN B1851 -112.076 14.774 161.348 1.00106.58 A C -ATOM 11671 ND2 ASN B1851 -112.635 15.896 161.786 1.00113.13 A N -ATOM 11672 OD1 ASN B1851 -110.875 14.687 161.091 1.00108.40 A O -ATOM 11673 N ALA B1852 -114.020 10.993 158.889 1.00111.14 A N -ATOM 11674 CA ALA B1852 -114.739 9.729 158.880 1.00106.97 A C -ATOM 11675 C ALA B1852 -113.779 8.559 159.061 1.00106.94 A C -ATOM 11676 O ALA B1852 -112.628 8.595 158.620 1.00112.29 A O -ATOM 11677 CB ALA B1852 -115.518 9.567 157.576 1.00114.48 A C -ATOM 11678 N ALA B1853 -114.272 7.507 159.719 1.00107.34 A N -ATOM 11679 CA ALA B1853 -113.447 6.331 159.972 1.00109.74 A C -ATOM 11680 C ALA B1853 -113.098 5.578 158.696 1.00119.10 A C -ATOM 11681 O ALA B1853 -112.140 4.798 158.696 1.00124.96 A O -ATOM 11682 CB ALA B1853 -114.152 5.393 160.952 1.00112.78 A C -ATOM 11683 N GLU B1854 -113.850 5.789 157.613 1.00119.17 A N -ATOM 11684 CA GLU B1854 -113.531 5.138 156.348 1.00118.95 A C -ATOM 11685 C GLU B1854 -112.234 5.658 155.743 1.00115.97 A C -ATOM 11686 O GLU B1854 -111.605 4.947 154.952 1.00114.05 A O -ATOM 11687 CB GLU B1854 -114.679 5.320 155.352 1.00115.86 A C -ATOM 11688 CG GLU B1854 -115.913 4.472 155.640 1.00107.89 A C -ATOM 11689 CD GLU B1854 -116.718 4.976 156.824 1.00113.25 A C -ATOM 11690 OE1 GLU B1854 -117.578 4.220 157.323 1.00110.75 A O -ATOM 11691 OE2 GLU B1854 -116.495 6.128 157.253 1.00116.49 A O -ATOM 11692 N TYR B1855 -111.823 6.873 156.095 1.00113.66 A N -ATOM 11693 CA TYR B1855 -110.580 7.455 155.608 1.00113.07 A C -ATOM 11694 C TYR B1855 -109.391 7.138 156.506 1.00117.51 A C -ATOM 11695 O TYR B1855 -108.332 7.754 156.352 1.00113.06 A O -ATOM 11696 CB TYR B1855 -110.729 8.972 155.466 1.00113.66 A C -ATOM 11697 CG TYR B1855 -111.825 9.397 154.516 1.00114.23 A C -ATOM 11698 CD1 TYR B1855 -112.174 8.607 153.428 1.00115.33 A C -ATOM 11699 CD2 TYR B1855 -112.510 10.590 154.706 1.00113.28 A C -ATOM 11700 CE1 TYR B1855 -113.176 8.993 152.558 1.00119.61 A C -ATOM 11701 CE2 TYR B1855 -113.512 10.985 153.841 1.00115.10 A C -ATOM 11702 CZ TYR B1855 -113.840 10.183 152.769 1.00123.32 A C -ATOM 11703 OH TYR B1855 -114.838 10.571 151.904 1.00129.12 A O -ATOM 11704 N GLU B1856 -109.543 6.194 157.438 1.00118.71 A N -ATOM 11705 CA GLU B1856 -108.454 5.874 158.355 1.00118.05 A C -ATOM 11706 C GLU B1856 -107.297 5.189 157.641 1.00119.07 A C -ATOM 11707 O GLU B1856 -106.135 5.387 158.016 1.00114.99 A O -ATOM 11708 CB GLU B1856 -108.972 4.992 159.492 1.00113.52 A C -ATOM 11709 CG GLU B1856 -107.969 4.752 160.608 1.00111.39 A C -ATOM 11710 CD GLU B1856 -107.522 6.038 161.274 1.00112.83 A C -ATOM 11711 OE1 GLU B1856 -106.298 6.252 161.397 1.00115.06 A O -ATOM 11712 OE2 GLU B1856 -108.396 6.836 161.674 1.00102.92 A O -ATOM 11713 N ASN B1857 -107.585 4.392 156.614 1.00122.19 A N -ATOM 11714 CA ASN B1857 -106.562 3.638 155.904 1.00117.83 A C -ATOM 11715 C ASN B1857 -105.954 4.406 154.737 1.00111.74 A C -ATOM 11716 O ASN B1857 -105.258 3.803 153.913 1.00114.53 A O -ATOM 11717 CB ASN B1857 -107.136 2.307 155.411 1.00128.38 A C -ATOM 11718 CG ASN B1857 -107.292 1.293 156.528 1.00136.86 A C -ATOM 11719 ND2 ASN B1857 -107.432 0.025 156.161 1.00147.14 A N -ATOM 11720 OD1 ASN B1857 -107.282 1.646 157.707 1.00128.77 A O -ATOM 11721 N ILE B1858 -106.200 5.709 154.640 1.00110.11 A N -ATOM 11722 CA ILE B1858 -105.498 6.539 153.664 1.00115.65 A C -ATOM 11723 C ILE B1858 -104.045 6.600 154.121 1.00116.33 A C -ATOM 11724 O ILE B1858 -103.761 7.092 155.223 1.00118.86 A O -ATOM 11725 CB ILE B1858 -106.134 7.934 153.531 1.00115.44 A C -ATOM 11726 CG1 ILE B1858 -107.218 7.935 152.447 1.00113.68 A C -ATOM 11727 CG2 ILE B1858 -105.084 8.981 153.184 1.00113.96 A C -ATOM 11728 CD1 ILE B1858 -108.381 7.003 152.709 1.00121.94 A C -ATOM 11729 N PRO B1859 -103.104 6.092 153.333 1.00115.62 A N -ATOM 11730 CA PRO B1859 -101.742 5.903 153.835 1.00117.24 A C -ATOM 11731 C PRO B1859 -100.948 7.197 153.910 1.00118.44 A C -ATOM 11732 O PRO B1859 -101.155 8.137 153.139 1.00112.84 A O -ATOM 11733 CB PRO B1859 -101.124 4.944 152.810 1.00120.07 A C -ATOM 11734 CG PRO B1859 -101.859 5.242 151.548 1.00127.82 A C -ATOM 11735 CD PRO B1859 -103.268 5.582 151.960 1.00120.94 A C -ATOM 11736 N ILE B1860 -100.029 7.227 154.871 1.00114.67 A N -ATOM 11737 CA ILE B1860 -99.022 8.275 154.989 1.00111.92 A C -ATOM 11738 C ILE B1860 -97.693 7.662 154.572 1.00113.14 A C -ATOM 11739 O ILE B1860 -97.222 6.703 155.196 1.00112.91 A O -ATOM 11740 CB ILE B1860 -98.950 8.840 156.416 1.00104.10 A C -ATOM 11741 CG1 ILE B1860 -100.325 9.332 156.870 1.00103.01 A C -ATOM 11742 CG2 ILE B1860 -97.933 9.970 156.489 1.00111.06 A C -ATOM 11743 CD1 ILE B1860 -100.796 10.578 156.158 1.00107.29 A C -ATOM 11744 N ARG B1861 -97.094 8.201 153.518 1.00113.53 A N -ATOM 11745 CA ARG B1861 -95.898 7.628 152.921 1.00116.16 A C -ATOM 11746 C ARG B1861 -94.685 8.512 153.198 1.00116.95 A C -ATOM 11747 O ARG B1861 -94.762 9.519 153.907 1.00119.60 A O -ATOM 11748 CB ARG B1861 -96.105 7.412 151.421 1.00124.32 A C -ATOM 11749 CG ARG B1861 -96.969 6.201 151.099 1.00124.32 A C -ATOM 11750 CD ARG B1861 -97.715 6.376 149.790 1.00125.61 A C -ATOM 11751 NE ARG B1861 -98.738 7.414 149.884 1.00122.25 A N -ATOM 11752 CZ ARG B1861 -99.516 7.788 148.875 1.00131.06 A C -ATOM 11753 NH1 ARG B1861 -99.391 7.209 147.689 1.00134.29 A N -ATOM 11754 NH2 ARG B1861 -100.420 8.742 149.051 1.00134.76 A N -ATOM 11755 N HIS B1862 -93.553 8.117 152.622 1.00117.66 A N -ATOM 11756 CA HIS B1862 -92.283 8.759 152.929 1.00127.33 A C -ATOM 11757 C HIS B1862 -92.215 10.156 152.325 1.00134.95 A C -ATOM 11758 O HIS B1862 -92.713 10.401 151.223 1.00135.07 A O -ATOM 11759 CB HIS B1862 -91.124 7.907 152.412 1.00127.70 A C -ATOM 11760 CG HIS B1862 -89.887 7.993 153.252 1.00119.87 A C -ATOM 11761 CD2 HIS B1862 -88.931 7.074 153.525 1.00113.30 A C -ATOM 11762 ND1 HIS B1862 -89.523 9.136 153.929 1.00124.14 A N -ATOM 11763 CE1 HIS B1862 -88.395 8.919 154.582 1.00121.23 A C -ATOM 11764 NE2 HIS B1862 -88.015 7.675 154.353 1.00115.76 A N -ATOM 11765 N HIS B1863 -91.589 11.074 153.066 1.00139.23 A N -ATOM 11766 CA HIS B1863 -91.377 12.455 152.630 1.00138.93 A C -ATOM 11767 C HIS B1863 -92.691 13.167 152.322 1.00141.43 A C -ATOM 11768 O HIS B1863 -92.763 14.000 151.416 1.00140.55 A O -ATOM 11769 CB HIS B1863 -90.430 12.517 151.427 1.00131.67 A C -ATOM 11770 CG HIS B1863 -89.031 12.088 151.742 1.00141.72 A C -ATOM 11771 CD2 HIS B1863 -88.304 12.188 152.880 1.00141.05 A C -ATOM 11772 ND1 HIS B1863 -88.216 11.468 150.820 1.00149.12 A N -ATOM 11773 CE1 HIS B1863 -87.047 11.205 151.376 1.00150.28 A C -ATOM 11774 NE2 HIS B1863 -87.074 11.632 152.625 1.00144.42 A N -ATOM 11775 N GLU B1864 -93.739 12.840 153.076 1.00137.83 A N -ATOM 11776 CA GLU B1864 -95.007 13.551 153.005 1.00134.75 A C -ATOM 11777 C GLU B1864 -95.302 14.344 154.269 1.00132.43 A C -ATOM 11778 O GLU B1864 -96.308 15.061 154.314 1.00132.32 A O -ATOM 11779 CB GLU B1864 -96.156 12.573 152.729 1.00133.76 A C -ATOM 11780 CG GLU B1864 -96.076 11.884 151.377 1.00129.85 A C -ATOM 11781 CD GLU B1864 -97.313 11.063 151.070 1.00122.85 A C -ATOM 11782 OE1 GLU B1864 -98.325 11.220 151.786 1.00117.31 A O -ATOM 11783 OE2 GLU B1864 -97.274 10.262 150.113 1.00126.03 A O -ATOM 11784 N ASP B1865 -94.455 14.233 155.296 1.00138.68 A N -ATOM 11785 CA ASP B1865 -94.653 15.015 156.511 1.00143.14 A C -ATOM 11786 C ASP B1865 -94.509 16.507 156.243 1.00145.84 A C -ATOM 11787 O ASP B1865 -95.127 17.325 156.935 1.00143.53 A O -ATOM 11788 CB ASP B1865 -93.663 14.570 157.589 1.00148.44 A C -ATOM 11789 CG ASP B1865 -92.242 14.464 157.068 1.00152.70 A C -ATOM 11790 OD1 ASP B1865 -92.021 13.730 156.082 1.00147.95 A O -ATOM 11791 OD2 ASP B1865 -91.346 15.116 157.644 1.00152.50 A O -ATOM 11792 N ASN B1866 -93.700 16.879 155.251 1.00142.45 A N -ATOM 11793 CA ASN B1866 -93.566 18.265 154.833 1.00141.16 A C -ATOM 11794 C ASN B1866 -94.170 18.538 153.463 1.00134.86 A C -ATOM 11795 O ASN B1866 -94.323 19.708 153.096 1.00137.02 A O -ATOM 11796 CB ASN B1866 -92.086 18.681 154.830 1.00136.35 A C -ATOM 11797 CG ASN B1866 -91.169 17.568 154.365 1.00137.80 A C -ATOM 11798 ND2 ASN B1866 -89.902 17.644 154.755 1.00135.22 A N -ATOM 11799 OD1 ASN B1866 -91.593 16.649 153.665 1.00142.13 A O -ATOM 11800 N LEU B1867 -94.515 17.498 152.701 1.00129.39 A N -ATOM 11801 CA LEU B1867 -95.191 17.711 151.425 1.00137.91 A C -ATOM 11802 C LEU B1867 -96.631 18.158 151.640 1.00139.37 A C -ATOM 11803 O LEU B1867 -97.127 19.040 150.929 1.00134.46 A O -ATOM 11804 CB LEU B1867 -95.137 16.436 150.583 1.00143.00 A C -ATOM 11805 CG LEU B1867 -95.824 16.472 149.216 1.00144.49 A C -ATOM 11806 CD1 LEU B1867 -95.339 17.658 148.397 1.00142.29 A C -ATOM 11807 CD2 LEU B1867 -95.583 15.170 148.469 1.00131.23 A C -ATOM 11808 N LEU B1868 -97.319 17.561 152.616 1.00143.05 A N -ATOM 11809 CA LEU B1868 -98.653 18.023 152.979 1.00136.77 A C -ATOM 11810 C LEU B1868 -98.618 19.374 153.678 1.00137.42 A C -ATOM 11811 O LEU B1868 -99.631 20.082 153.684 1.00140.59 A O -ATOM 11812 CB LEU B1868 -99.345 16.992 153.872 1.00122.63 A C -ATOM 11813 CG LEU B1868 -99.498 15.585 153.294 1.00123.76 A C -ATOM 11814 CD1 LEU B1868 -100.275 14.696 154.251 1.00116.72 A C -ATOM 11815 CD2 LEU B1868 -100.174 15.633 151.932 1.00129.42 A C -ATOM 11816 N ARG B1869 -97.478 19.744 154.269 1.00136.68 A N -ATOM 11817 CA ARG B1869 -97.336 21.061 154.874 1.00135.57 A C -ATOM 11818 C ARG B1869 -97.406 22.175 153.838 1.00137.99 A C -ATOM 11819 O ARG B1869 -97.766 23.306 154.182 1.00141.79 A O -ATOM 11820 CB ARG B1869 -96.018 21.136 155.651 1.00133.08 A C -ATOM 11821 CG ARG B1869 -95.842 22.390 156.493 1.00129.52 A C -ATOM 11822 CD ARG B1869 -94.556 22.332 157.303 1.00136.06 A C -ATOM 11823 NE ARG B1869 -94.603 21.297 158.333 1.00138.21 A N -ATOM 11824 CZ ARG B1869 -94.883 21.528 159.611 1.00133.16 A C -ATOM 11825 NH1 ARG B1869 -95.139 22.762 160.024 1.00132.28 A N -ATOM 11826 NH2 ARG B1869 -94.905 20.525 160.479 1.00120.46 A N -ATOM 11827 N GLN B1870 -97.079 21.879 152.578 1.00133.59 A N -ATOM 11828 CA GLN B1870 -97.193 22.884 151.527 1.00137.60 A C -ATOM 11829 C GLN B1870 -98.647 23.158 151.166 1.00144.27 A C -ATOM 11830 O GLN B1870 -98.996 24.297 150.836 1.00151.65 A O -ATOM 11831 CB GLN B1870 -96.419 22.438 150.286 1.00144.95 A C -ATOM 11832 CG GLN B1870 -94.914 22.369 150.476 1.00147.99 A C -ATOM 11833 CD GLN B1870 -94.191 21.931 149.217 1.00152.35 A C -ATOM 11834 NE2 GLN B1870 -93.527 22.873 148.557 1.00154.59 A N -ATOM 11835 OE1 GLN B1870 -94.231 20.759 148.840 1.00147.86 A O -ATOM 11836 N LEU B1871 -99.505 22.136 151.222 1.00142.20 A N -ATOM 11837 CA LEU B1871 -100.903 22.322 150.845 1.00139.14 A C -ATOM 11838 C LEU B1871 -101.655 23.176 151.857 1.00138.64 A C -ATOM 11839 O LEU B1871 -102.615 23.863 151.491 1.00139.35 A O -ATOM 11840 CB LEU B1871 -101.596 20.967 150.683 1.00134.16 A C -ATOM 11841 CG LEU B1871 -101.351 20.188 149.387 1.00138.03 A C -ATOM 11842 CD1 LEU B1871 -99.990 19.505 149.390 1.00141.53 A C -ATOM 11843 CD2 LEU B1871 -102.464 19.175 149.154 1.00125.14 A C -ATOM 11844 N ALA B1872 -101.241 23.147 153.127 1.00138.54 A N -ATOM 11845 CA ALA B1872 -101.908 23.960 154.139 1.00141.17 A C -ATOM 11846 C ALA B1872 -101.768 25.447 153.845 1.00145.63 A C -ATOM 11847 O ALA B1872 -102.661 26.233 154.183 1.00144.27 A O -ATOM 11848 CB ALA B1872 -101.350 23.637 155.526 1.00135.65 A C -ATOM 11849 N GLN B1873 -100.666 25.850 153.219 1.00145.43 A N -ATOM 11850 CA GLN B1873 -100.448 27.236 152.832 1.00143.63 A C -ATOM 11851 C GLN B1873 -101.051 27.570 151.474 1.00142.22 A C -ATOM 11852 O GLN B1873 -100.922 28.710 151.018 1.00149.72 A O -ATOM 11853 CB GLN B1873 -98.948 27.551 152.821 1.00140.37 A C -ATOM 11854 CG GLN B1873 -98.123 26.712 153.789 1.00139.45 A C -ATOM 11855 CD GLN B1873 -98.497 26.943 155.243 1.00146.29 A C -ATOM 11856 NE2 GLN B1873 -98.200 25.965 156.091 1.00142.26 A N -ATOM 11857 OE1 GLN B1873 -99.047 27.985 155.599 1.00148.67 A O -ATOM 11858 N LYS B1874 -101.702 26.607 150.822 1.00137.59 A N -ATOM 11859 CA LYS B1874 -102.320 26.820 149.520 1.00141.81 A C -ATOM 11860 C LYS B1874 -103.838 26.748 149.547 1.00143.05 A C -ATOM 11861 O LYS B1874 -104.488 27.420 148.744 1.00141.18 A O -ATOM 11862 CB LYS B1874 -101.797 25.792 148.508 1.00141.71 A C -ATOM 11863 CG LYS B1874 -100.293 25.832 148.298 1.00144.63 A C -ATOM 11864 CD LYS B1874 -99.865 27.103 147.583 1.00146.78 A C -ATOM 11865 CE LYS B1874 -100.434 27.160 146.175 1.00144.38 A C -ATOM 11866 NZ LYS B1874 -99.977 28.371 145.440 1.00155.79 A N -ATOM 11867 N VAL B1875 -104.415 25.960 150.449 1.00146.89 A N -ATOM 11868 CA VAL B1875 -105.862 25.773 150.508 1.00138.71 A C -ATOM 11869 C VAL B1875 -106.501 26.982 151.182 1.00140.19 A C -ATOM 11870 O VAL B1875 -105.892 27.591 152.075 1.00142.12 A O -ATOM 11871 CB VAL B1875 -106.221 24.466 151.234 1.00131.30 A C -ATOM 11872 CG1 VAL B1875 -105.674 23.274 150.465 1.00129.30 A C -ATOM 11873 CG2 VAL B1875 -105.682 24.477 152.657 1.00135.97 A C -ATOM 11874 N PRO B1876 -107.714 27.375 150.781 1.00137.74 A N -ATOM 11875 CA PRO B1876 -108.325 28.581 151.364 1.00139.87 A C -ATOM 11876 C PRO B1876 -108.742 28.426 152.817 1.00135.49 A C -ATOM 11877 O PRO B1876 -108.968 29.443 153.485 1.00136.04 A O -ATOM 11878 CB PRO B1876 -109.545 28.829 150.464 1.00139.30 A C -ATOM 11879 CG PRO B1876 -109.267 28.060 149.206 1.00134.98 A C -ATOM 11880 CD PRO B1876 -108.487 26.861 149.640 1.00134.29 A C -ATOM 11881 N HIS B1877 -108.856 27.198 153.332 1.00134.04 A N -ATOM 11882 CA HIS B1877 -109.298 26.951 154.709 1.00138.04 A C -ATOM 11883 C HIS B1877 -108.248 26.088 155.407 1.00140.06 A C -ATOM 11884 O HIS B1877 -108.411 24.873 155.537 1.00140.03 A O -ATOM 11885 CB HIS B1877 -110.681 26.293 154.731 1.00142.55 A C -ATOM 11886 CG HIS B1877 -111.803 27.228 154.403 1.00145.19 A C -ATOM 11887 CD2 HIS B1877 -112.043 28.504 154.787 1.00140.61 A C -ATOM 11888 ND1 HIS B1877 -112.853 26.872 153.584 1.00142.36 A N -ATOM 11889 CE1 HIS B1877 -113.689 27.888 153.476 1.00140.86 A C -ATOM 11890 NE2 HIS B1877 -113.221 28.891 154.196 1.00140.05 A N -ATOM 11891 N LYS B1878 -107.172 26.722 155.864 1.00146.61 A N -ATOM 11892 CA LYS B1878 -106.146 25.998 156.599 1.00148.19 A C -ATOM 11893 C LYS B1878 -106.664 25.591 157.974 1.00140.92 A C -ATOM 11894 O LYS B1878 -107.494 26.274 158.581 1.00141.73 A O -ATOM 11895 CB LYS B1878 -104.881 26.846 156.740 1.00148.23 A C -ATOM 11896 CG LYS B1878 -105.057 28.114 157.560 1.00146.56 A C -ATOM 11897 CD LYS B1878 -103.733 28.571 158.154 1.00142.69 A C -ATOM 11898 CE LYS B1878 -102.668 28.727 157.080 1.00148.61 A C -ATOM 11899 NZ LYS B1878 -101.342 29.077 157.660 1.00144.20 A N -ATOM 11900 N LEU B1879 -106.167 24.461 158.463 1.00133.38 A N -ATOM 11901 CA LEU B1879 -106.623 23.904 159.726 1.00137.40 A C -ATOM 11902 C LEU B1879 -105.728 24.360 160.874 1.00144.64 A C -ATOM 11903 O LEU B1879 -104.579 24.765 160.680 1.00143.44 A O -ATOM 11904 CB LEU B1879 -106.655 22.375 159.670 1.00136.45 A C -ATOM 11905 CG LEU B1879 -107.542 21.694 158.622 1.00134.10 A C -ATOM 11906 CD1 LEU B1879 -108.860 22.440 158.445 1.00130.11 A C -ATOM 11907 CD2 LEU B1879 -106.815 21.536 157.293 1.00128.36 A C -ATOM 11908 N ASN B1880 -106.276 24.287 162.082 1.00147.80 A N -ATOM 11909 CA ASN B1880 -105.544 24.605 163.298 1.00145.62 A C -ATOM 11910 C ASN B1880 -105.007 23.326 163.925 1.00146.99 A C -ATOM 11911 O ASN B1880 -105.720 22.322 164.020 1.00143.57 A O -ATOM 11912 CB ASN B1880 -106.432 25.350 164.297 1.00152.25 A C -ATOM 11913 CG ASN B1880 -106.732 26.772 163.862 1.00157.72 A C -ATOM 11914 ND2 ASN B1880 -107.241 27.579 164.785 1.00148.70 A N -ATOM 11915 OD1 ASN B1880 -106.506 27.141 162.709 1.00162.36 A O -ATOM 11916 N ASN B1881 -103.748 23.374 164.350 1.00151.54 A N -ATOM 11917 CA ASN B1881 -103.038 22.221 164.890 1.00145.51 A C -ATOM 11918 C ASN B1881 -103.067 21.010 163.947 1.00140.88 A C -ATOM 11919 O ASN B1881 -103.621 19.965 164.292 1.00135.81 A O -ATOM 11920 CB ASN B1881 -103.589 21.845 166.257 1.00141.44 A C -ATOM 11921 CG ASN B1881 -102.557 21.983 167.360 1.00156.36 A C -ATOM 11922 ND2 ASN B1881 -103.024 22.220 168.581 1.00161.93 A N -ATOM 11923 OD1 ASN B1881 -101.355 21.878 167.117 1.00163.13 A O -ATOM 11924 N PRO B1882 -102.477 21.124 162.744 1.00135.16 A N -ATOM 11925 CA PRO B1882 -102.370 19.945 161.877 1.00130.10 A C -ATOM 11926 C PRO B1882 -101.001 19.287 161.971 1.00134.40 A C -ATOM 11927 O PRO B1882 -99.974 19.960 161.839 1.00140.20 A O -ATOM 11928 CB PRO B1882 -102.625 20.528 160.484 1.00133.27 A C -ATOM 11929 CG PRO B1882 -102.041 21.913 160.566 1.00137.17 A C -ATOM 11930 CD PRO B1882 -102.091 22.352 162.023 1.00134.81 A C -ATOM 11931 N LYS B1883 -100.967 17.976 162.200 1.00133.19 A N -ATOM 11932 CA LYS B1883 -99.698 17.269 162.321 1.00140.27 A C -ATOM 11933 C LYS B1883 -99.222 16.659 161.008 1.00138.14 A C -ATOM 11934 O LYS B1883 -98.088 16.170 160.950 1.00141.44 A O -ATOM 11935 CB LYS B1883 -99.794 16.178 163.396 1.00137.26 A C -ATOM 11936 CG LYS B1883 -101.057 15.336 163.353 1.00136.24 A C -ATOM 11937 CD LYS B1883 -101.053 14.317 164.484 1.00138.87 A C -ATOM 11938 CE LYS B1883 -102.380 13.586 164.593 1.00138.70 A C -ATOM 11939 NZ LYS B1883 -102.360 12.559 165.672 1.00130.65 A N -ATOM 11940 N PHE B1884 -100.061 16.659 159.970 1.00130.60 A N -ATOM 11941 CA PHE B1884 -99.680 16.261 158.616 1.00127.17 A C -ATOM 11942 C PHE B1884 -99.271 14.794 158.507 1.00122.03 A C -ATOM 11943 O PHE B1884 -98.982 14.311 157.408 1.00116.54 A O -ATOM 11944 CB PHE B1884 -98.556 17.161 158.096 1.00128.86 A C -ATOM 11945 CG PHE B1884 -98.944 18.607 157.986 1.00132.65 A C -ATOM 11946 CD1 PHE B1884 -99.818 19.029 156.998 1.00132.21 A C -ATOM 11947 CD2 PHE B1884 -98.438 19.545 158.871 1.00132.36 A C -ATOM 11948 CE1 PHE B1884 -100.181 20.359 156.895 1.00132.32 A C -ATOM 11949 CE2 PHE B1884 -98.796 20.876 158.772 1.00131.05 A C -ATOM 11950 CZ PHE B1884 -99.668 21.283 157.782 1.00132.02 A C -ATOM 11951 N ASN B1885 -99.240 14.077 159.630 1.00123.67 A N -ATOM 11952 CA ASN B1885 -99.046 12.633 159.626 1.00120.67 A C -ATOM 11953 C ASN B1885 -100.335 11.890 159.951 1.00116.30 A C -ATOM 11954 O ASN B1885 -100.319 10.662 160.086 1.00109.47 A O -ATOM 11955 CB ASN B1885 -97.935 12.236 160.603 1.00124.62 A C -ATOM 11956 CG ASN B1885 -98.312 12.478 162.053 1.00122.46 A C -ATOM 11957 ND2 ASN B1885 -98.995 11.513 162.658 1.00113.67 A N -ATOM 11958 OD1 ASN B1885 -97.977 13.514 162.627 1.00132.80 A O -ATOM 11959 N ASP B1886 -101.447 12.612 160.083 1.00116.25 A N -ATOM 11960 CA ASP B1886 -102.777 12.076 160.332 1.00113.38 A C -ATOM 11961 C ASP B1886 -103.514 11.925 159.014 1.00108.36 A C -ATOM 11962 O ASP B1886 -103.568 12.885 158.231 1.00110.62 A O -ATOM 11963 CB ASP B1886 -103.556 13.003 161.263 1.00117.86 A C -ATOM 11964 CG ASP B1886 -104.832 12.373 161.799 1.00117.44 A C -ATOM 11965 OD1 ASP B1886 -105.628 11.832 161.003 1.00113.13 A O -ATOM 11966 OD2 ASP B1886 -105.041 12.422 163.029 1.00125.54 A O -ATOM 11967 N PRO B1887 -104.081 10.751 158.724 1.00105.48 A N -ATOM 11968 CA PRO B1887 -104.840 10.602 157.473 1.00106.68 A C -ATOM 11969 C PRO B1887 -106.037 11.530 157.384 1.00104.87 A C -ATOM 11970 O PRO B1887 -106.370 11.991 156.286 1.00111.25 A O -ATOM 11971 CB PRO B1887 -105.263 9.126 157.493 1.00105.38 A C -ATOM 11972 CG PRO B1887 -105.179 8.719 158.930 1.00106.21 A C -ATOM 11973 CD PRO B1887 -104.039 9.502 159.502 1.00105.17 A C -ATOM 11974 N HIS B1888 -106.689 11.831 158.510 1.00105.96 A N -ATOM 11975 CA HIS B1888 -107.835 12.733 158.478 1.00103.04 A C -ATOM 11976 C HIS B1888 -107.415 14.163 158.161 1.00108.07 A C -ATOM 11977 O HIS B1888 -108.164 14.895 157.504 1.00106.18 A O -ATOM 11978 CB HIS B1888 -108.585 12.672 159.808 1.00107.26 A C -ATOM 11979 CG HIS B1888 -108.984 11.286 160.207 1.00109.03 A C -ATOM 11980 CD2 HIS B1888 -108.638 10.531 161.276 1.00112.35 A C -ATOM 11981 ND1 HIS B1888 -109.842 10.514 159.454 1.00104.63 A N -ATOM 11982 CE1 HIS B1888 -110.010 9.343 160.044 1.00108.57 A C -ATOM 11983 NE2 HIS B1888 -109.290 9.328 161.151 1.00105.87 A N -ATOM 11984 N VAL B1889 -106.232 14.580 158.618 1.00111.27 A N -ATOM 11985 CA VAL B1889 -105.699 15.870 158.195 1.00107.65 A C -ATOM 11986 C VAL B1889 -105.269 15.807 156.736 1.00109.88 A C -ATOM 11987 O VAL B1889 -105.337 16.810 156.014 1.00111.84 A O -ATOM 11988 CB VAL B1889 -104.538 16.296 159.114 1.00105.45 A C -ATOM 11989 CG1 VAL B1889 -104.033 17.678 158.732 1.00115.01 A C -ATOM 11990 CG2 VAL B1889 -104.981 16.275 160.568 1.00115.23 A C -ATOM 11991 N LYS B1890 -104.835 14.633 156.273 1.00108.48 A N -ATOM 11992 CA LYS B1890 -104.475 14.471 154.869 1.00104.47 A C -ATOM 11993 C LYS B1890 -105.707 14.548 153.976 1.00107.01 A C -ATOM 11994 O LYS B1890 -105.739 15.324 153.013 1.00109.27 A O -ATOM 11995 CB LYS B1890 -103.745 13.143 154.666 1.00108.65 A C -ATOM 11996 CG LYS B1890 -103.296 12.890 153.237 1.00118.71 A C -ATOM 11997 CD LYS B1890 -102.484 11.610 153.139 1.00115.51 A C -ATOM 11998 CE LYS B1890 -101.834 11.463 151.775 1.00121.49 A C -ATOM 11999 NZ LYS B1890 -100.951 10.265 151.716 1.00126.11 A N -ATOM 12000 N THR B1891 -106.736 13.751 154.284 1.00107.23 A N -ATOM 12001 CA THR B1891 -107.945 13.746 153.465 1.00109.89 A C -ATOM 12002 C THR B1891 -108.619 15.111 153.442 1.00109.25 A C -ATOM 12003 O THR B1891 -109.260 15.467 152.447 1.00110.86 A O -ATOM 12004 CB THR B1891 -108.928 12.687 153.970 1.00 95.27 A C -ATOM 12005 CG2 THR B1891 -108.303 11.300 153.914 1.00 99.07 A C -ATOM 12006 OG1 THR B1891 -109.304 12.985 155.320 1.00103.61 A O -ATOM 12007 N ASN B1892 -108.488 15.887 154.521 1.00108.44 A N -ATOM 12008 CA ASN B1892 -109.064 17.227 154.536 1.00116.11 A C -ATOM 12009 C ASN B1892 -108.372 18.134 153.526 1.00116.82 A C -ATOM 12010 O ASN B1892 -109.024 18.955 152.872 1.00116.89 A O -ATOM 12011 CB ASN B1892 -108.975 17.822 155.941 1.00121.55 A C -ATOM 12012 CG ASN B1892 -109.730 19.132 156.068 1.00122.54 A C -ATOM 12013 ND2 ASN B1892 -110.920 19.074 156.653 1.00124.61 A N -ATOM 12014 OD1 ASN B1892 -109.249 20.184 155.647 1.00127.33 A O -ATOM 12015 N LEU B1893 -107.053 17.998 153.382 1.00118.24 A N -ATOM 12016 CA LEU B1893 -106.318 18.823 152.431 1.00120.70 A C -ATOM 12017 C LEU B1893 -106.435 18.301 151.005 1.00120.94 A C -ATOM 12018 O LEU B1893 -106.291 19.078 150.054 1.00122.66 A O -ATOM 12019 CB LEU B1893 -104.846 18.908 152.837 1.00120.07 A C -ATOM 12020 CG LEU B1893 -104.547 19.588 154.174 1.00123.07 A C -ATOM 12021 CD1 LEU B1893 -103.066 19.493 154.505 1.00120.74 A C -ATOM 12022 CD2 LEU B1893 -104.998 21.040 154.142 1.00126.79 A C -ATOM 12023 N LEU B1894 -106.692 17.002 150.833 1.00116.16 A N -ATOM 12024 CA LEU B1894 -106.779 16.443 149.488 1.00120.15 A C -ATOM 12025 C LEU B1894 -108.018 16.944 148.756 1.00126.32 A C -ATOM 12026 O LEU B1894 -107.965 17.212 147.550 1.00128.81 A O -ATOM 12027 CB LEU B1894 -106.764 14.916 149.546 1.00118.83 A C -ATOM 12028 CG LEU B1894 -105.466 14.271 150.041 1.00112.88 A C -ATOM 12029 CD1 LEU B1894 -105.401 12.803 149.649 1.00117.42 A C -ATOM 12030 CD2 LEU B1894 -104.251 15.023 149.517 1.00116.35 A C -ATOM 12031 N LEU B1895 -109.143 17.077 149.462 1.00124.83 A N -ATOM 12032 CA LEU B1895 -110.336 17.618 148.822 1.00125.44 A C -ATOM 12033 C LEU B1895 -110.345 19.142 148.833 1.00127.07 A C -ATOM 12034 O LEU B1895 -110.976 19.756 147.967 1.00132.06 A O -ATOM 12035 CB LEU B1895 -111.601 17.062 149.483 1.00120.17 A C -ATOM 12036 CG LEU B1895 -111.691 16.938 151.005 1.00113.31 A C -ATOM 12037 CD1 LEU B1895 -111.989 18.276 151.655 1.00119.92 A C -ATOM 12038 CD2 LEU B1895 -112.742 15.907 151.391 1.00 89.83 A C -ATOM 12039 N GLN B1896 -109.654 19.769 149.790 1.00123.18 A N -ATOM 12040 CA GLN B1896 -109.501 21.219 149.744 1.00124.07 A C -ATOM 12041 C GLN B1896 -108.688 21.648 148.531 1.00130.50 A C -ATOM 12042 O GLN B1896 -108.875 22.757 148.016 1.00135.49 A O -ATOM 12043 CB GLN B1896 -108.852 21.731 151.030 1.00124.90 A C -ATOM 12044 CG GLN B1896 -109.823 21.944 152.178 1.00124.92 A C -ATOM 12045 CD GLN B1896 -109.289 22.911 153.216 1.00126.12 A C -ATOM 12046 NE2 GLN B1896 -109.134 22.435 154.446 1.00128.85 A N -ATOM 12047 OE1 GLN B1896 -109.016 24.072 152.914 1.00129.77 A O -ATOM 12048 N ALA B1897 -107.779 20.790 148.065 1.00131.93 A N -ATOM 12049 CA ALA B1897 -107.112 21.030 146.793 1.00132.37 A C -ATOM 12050 C ALA B1897 -107.949 20.536 145.621 1.00126.14 A C -ATOM 12051 O ALA B1897 -107.886 21.113 144.530 1.00133.94 A O -ATOM 12052 CB ALA B1897 -105.737 20.360 146.781 1.00133.12 A C -ATOM 12053 N HIS B1898 -108.734 19.475 145.828 1.00120.58 A N -ATOM 12054 CA HIS B1898 -109.656 19.019 144.794 1.00124.68 A C -ATOM 12055 C HIS B1898 -110.762 20.039 144.556 1.00127.86 A C -ATOM 12056 O HIS B1898 -111.215 20.219 143.420 1.00125.52 A O -ATOM 12057 CB HIS B1898 -110.243 17.661 145.181 1.00123.13 A C -ATOM 12058 CG HIS B1898 -111.446 17.269 144.381 1.00119.09 A C -ATOM 12059 CD2 HIS B1898 -112.769 17.371 144.653 1.00117.43 A C -ATOM 12060 ND1 HIS B1898 -111.354 16.685 143.136 1.00124.30 A N -ATOM 12061 CE1 HIS B1898 -112.569 16.447 142.673 1.00129.04 A C -ATOM 12062 NE2 HIS B1898 -113.445 16.854 143.574 1.00124.62 A N -ATOM 12063 N LEU B1899 -111.207 20.717 145.617 1.00133.32 A N -ATOM 12064 CA LEU B1899 -112.215 21.761 145.462 1.00133.44 A C -ATOM 12065 C LEU B1899 -111.672 22.937 144.661 1.00133.46 A C -ATOM 12066 O LEU B1899 -112.354 23.456 143.769 1.00135.13 A O -ATOM 12067 CB LEU B1899 -112.700 22.228 146.835 1.00129.35 A C -ATOM 12068 CG LEU B1899 -114.017 21.660 147.369 1.00127.97 A C -ATOM 12069 CD1 LEU B1899 -114.058 20.142 147.266 1.00121.08 A C -ATOM 12070 CD2 LEU B1899 -114.241 22.109 148.804 1.00121.43 A C -ATOM 12071 N SER B1900 -110.448 23.367 144.958 1.00128.41 A N -ATOM 12072 CA SER B1900 -109.815 24.476 144.257 1.00131.23 A C -ATOM 12073 C SER B1900 -109.283 24.085 142.884 1.00136.50 A C -ATOM 12074 O SER B1900 -108.604 24.900 142.248 1.00139.49 A O -ATOM 12075 CB SER B1900 -108.678 25.053 145.106 1.00130.35 A C -ATOM 12076 OG SER B1900 -109.157 25.508 146.359 1.00132.12 A O -ATOM 12077 N ARG B1901 -109.570 22.865 142.423 1.00130.57 A N -ATOM 12078 CA ARG B1901 -109.122 22.373 141.120 1.00129.40 A C -ATOM 12079 C ARG B1901 -107.602 22.403 140.991 1.00136.91 A C -ATOM 12080 O ARG B1901 -107.063 22.532 139.889 1.00144.25 A O -ATOM 12081 CB ARG B1901 -109.771 23.155 139.974 1.00137.28 A C -ATOM 12082 CG ARG B1901 -111.283 23.031 139.922 1.00138.91 A C -ATOM 12083 CD ARG B1901 -111.858 23.797 138.743 1.00138.31 A C -ATOM 12084 NE ARG B1901 -113.275 23.504 138.546 1.00144.03 A N -ATOM 12085 CZ ARG B1901 -113.731 22.469 137.848 1.00150.11 A C -ATOM 12086 NH1 ARG B1901 -112.882 21.626 137.278 1.00149.95 A N -ATOM 12087 NH2 ARG B1901 -115.037 22.277 137.720 1.00152.31 A N -ATOM 12088 N MET B1902 -106.899 22.285 142.114 1.00138.46 A N -ATOM 12089 CA MET B1902 -105.445 22.253 142.084 1.00143.84 A C -ATOM 12090 C MET B1902 -104.955 20.920 141.534 1.00153.26 A C -ATOM 12091 O MET B1902 -105.596 19.879 141.703 1.00147.66 A O -ATOM 12092 CB MET B1902 -104.876 22.482 143.483 1.00133.43 A C -ATOM 12093 CG MET B1902 -105.085 23.889 144.012 1.00132.74 A C -ATOM 12094 SD MET B1902 -104.743 24.026 145.775 1.00129.49 A S -ATOM 12095 CE MET B1902 -105.057 25.769 146.036 1.00141.01 A C -ATOM 12096 N GLN B1903 -103.806 20.960 140.864 1.00160.42 A N -ATOM 12097 CA GLN B1903 -103.229 19.739 140.325 1.00166.73 A C -ATOM 12098 C GLN B1903 -102.851 18.789 141.457 1.00163.09 A C -ATOM 12099 O GLN B1903 -102.611 19.193 142.598 1.00162.61 A O -ATOM 12100 CB GLN B1903 -102.013 20.048 139.454 1.00173.96 A C -ATOM 12101 CG GLN B1903 -102.314 20.037 137.960 1.00178.34 A C -ATOM 12102 CD GLN B1903 -102.931 18.728 137.496 1.00178.72 A C -ATOM 12103 NE2 GLN B1903 -102.084 17.763 137.156 1.00183.16 A N -ATOM 12104 OE1 GLN B1903 -104.153 18.586 137.445 1.00170.48 A O -ATOM 12105 N LEU B1904 -102.799 17.504 141.121 1.00163.85 A N -ATOM 12106 CA LEU B1904 -102.740 16.455 142.127 1.00168.27 A C -ATOM 12107 C LEU B1904 -101.320 16.071 142.529 1.00167.44 A C -ATOM 12108 O LEU B1904 -101.143 15.421 143.565 1.00172.03 A O -ATOM 12109 CB LEU B1904 -103.498 15.229 141.620 1.00173.35 A C -ATOM 12110 CG LEU B1904 -105.019 15.270 141.789 1.00165.81 A C -ATOM 12111 CD1 LEU B1904 -105.677 14.096 141.081 1.00158.52 A C -ATOM 12112 CD2 LEU B1904 -105.394 15.288 143.263 1.00148.28 A C -ATOM 12113 N SER B1905 -100.315 16.457 141.738 1.00161.34 A N -ATOM 12114 CA SER B1905 -98.897 16.339 142.104 1.00163.98 A C -ATOM 12115 C SER B1905 -98.516 14.921 142.532 1.00163.59 A C -ATOM 12116 O SER B1905 -97.679 14.723 143.416 1.00162.06 A O -ATOM 12117 CB SER B1905 -98.521 17.351 143.192 1.00169.99 A C -ATOM 12118 OG SER B1905 -99.412 17.311 144.294 1.00174.88 A O -ATOM 12119 N ALA B1906 -99.141 13.926 141.897 1.00159.72 A N -ATOM 12120 CA ALA B1906 -98.791 12.516 142.064 1.00154.49 A C -ATOM 12121 C ALA B1906 -98.929 12.024 143.501 1.00153.28 A C -ATOM 12122 O ALA B1906 -99.352 12.774 144.387 1.00155.32 A O -ATOM 12123 CB ALA B1906 -97.364 12.261 141.566 1.00156.40 A C -ATOM 12124 N GLU B1907 -98.580 10.753 143.727 1.00155.34 A N -ATOM 12125 CA GLU B1907 -98.620 10.097 145.034 1.00158.12 A C -ATOM 12126 C GLU B1907 -99.893 10.394 145.817 1.00158.29 A C -ATOM 12127 O GLU B1907 -100.770 9.532 145.936 1.00153.62 A O -ATOM 12128 CB GLU B1907 -97.394 10.483 145.863 1.00151.97 A C -ATOM 12129 CG GLU B1907 -96.194 9.584 145.617 1.00144.94 A C -ATOM 12130 CD GLU B1907 -96.582 8.120 145.473 1.00139.42 A C -ATOM 12131 OE1 GLU B1907 -97.285 7.592 146.360 1.00147.15 A O -ATOM 12132 OE2 GLU B1907 -96.198 7.500 144.461 1.00112.45 A O -ATOM 12133 N LEU B1908 -100.007 11.612 146.347 1.00159.87 A N -ATOM 12134 CA LEU B1908 -101.182 12.010 147.114 1.00149.58 A C -ATOM 12135 C LEU B1908 -102.413 12.115 146.219 1.00150.68 A C -ATOM 12136 O LEU B1908 -103.480 12.550 146.665 1.00150.09 A O -ATOM 12137 CB LEU B1908 -100.929 13.336 147.838 1.00143.29 A C -ATOM 12138 CG LEU B1908 -100.435 14.545 147.037 1.00153.14 A C -ATOM 12139 CD1 LEU B1908 -100.938 15.835 147.653 1.00157.30 A C -ATOM 12140 CD2 LEU B1908 -98.916 14.562 146.986 1.00154.62 A C -ATOM 12141 N GLN B1909 -102.274 11.711 144.957 1.00151.74 A N -ATOM 12142 CA GLN B1909 -103.385 11.708 144.017 1.00152.03 A C -ATOM 12143 C GLN B1909 -104.081 10.358 143.932 1.00145.57 A C -ATOM 12144 O GLN B1909 -105.296 10.310 143.707 1.00132.97 A O -ATOM 12145 CB GLN B1909 -102.898 12.126 142.627 1.00156.23 A C -ATOM 12146 CG GLN B1909 -102.753 11.016 141.595 1.00154.66 A C -ATOM 12147 CD GLN B1909 -101.489 10.196 141.775 1.00152.47 A C -ATOM 12148 NE2 GLN B1909 -100.877 9.813 140.662 1.00147.81 A N -ATOM 12149 OE1 GLN B1909 -101.064 9.918 142.896 1.00149.36 A O -ATOM 12150 N SER B1910 -103.343 9.259 144.110 1.00150.08 A N -ATOM 12151 CA SER B1910 -103.962 7.940 144.095 1.00147.52 A C -ATOM 12152 C SER B1910 -104.800 7.699 145.341 1.00141.99 A C -ATOM 12153 O SER B1910 -105.635 6.789 145.349 1.00135.68 A O -ATOM 12154 CB SER B1910 -102.891 6.857 143.958 1.00149.26 A C -ATOM 12155 OG SER B1910 -103.442 5.653 143.451 1.00141.12 A O -ATOM 12156 N ASP B1911 -104.590 8.494 146.392 1.00140.16 A N -ATOM 12157 CA ASP B1911 -105.431 8.414 147.578 1.00141.31 A C -ATOM 12158 C ASP B1911 -106.695 9.249 147.431 1.00132.99 A C -ATOM 12159 O ASP B1911 -107.729 8.907 148.016 1.00122.65 A O -ATOM 12160 CB ASP B1911 -104.645 8.865 148.810 1.00134.15 A C -ATOM 12161 CG ASP B1911 -103.613 7.845 149.248 1.00127.80 A C -ATOM 12162 OD1 ASP B1911 -103.738 6.665 148.857 1.00133.48 A O -ATOM 12163 OD2 ASP B1911 -102.676 8.223 149.982 1.00129.46 A O -ATOM 12164 N THR B1912 -106.632 10.338 146.659 1.00129.28 A N -ATOM 12165 CA THR B1912 -107.809 11.177 146.457 1.00120.63 A C -ATOM 12166 C THR B1912 -108.920 10.405 145.758 1.00125.15 A C -ATOM 12167 O THR B1912 -110.101 10.558 146.094 1.00126.69 A O -ATOM 12168 CB THR B1912 -107.432 12.425 145.656 1.00118.26 A C -ATOM 12169 CG2 THR B1912 -108.661 13.277 145.375 1.00118.71 A C -ATOM 12170 OG1 THR B1912 -106.487 13.204 146.400 1.00122.96 A O -ATOM 12171 N GLU B1913 -108.562 9.562 144.785 1.00128.50 A N -ATOM 12172 CA GLU B1913 -109.560 8.716 144.138 1.00126.79 A C -ATOM 12173 C GLU B1913 -110.194 7.748 145.128 1.00129.82 A C -ATOM 12174 O GLU B1913 -111.380 7.421 145.002 1.00130.30 A O -ATOM 12175 CB GLU B1913 -108.929 7.948 142.976 1.00141.31 A C -ATOM 12176 CG GLU B1913 -108.610 8.804 141.762 1.00142.86 A C -ATOM 12177 CD GLU B1913 -108.137 7.981 140.580 1.00138.80 A C -ATOM 12178 OE1 GLU B1913 -107.586 8.569 139.625 1.00144.50 A O -ATOM 12179 OE2 GLU B1913 -108.317 6.745 140.605 1.00135.60 A O -ATOM 12180 N GLU B1914 -109.425 7.281 146.115 1.00133.85 A N -ATOM 12181 CA GLU B1914 -109.992 6.424 147.150 1.00129.48 A C -ATOM 12182 C GLU B1914 -110.939 7.198 148.057 1.00127.18 A C -ATOM 12183 O GLU B1914 -111.908 6.628 148.572 1.00131.43 A O -ATOM 12184 CB GLU B1914 -108.871 5.780 147.968 1.00126.62 A C -ATOM 12185 CG GLU B1914 -109.342 4.722 148.954 1.00133.29 A C -ATOM 12186 CD GLU B1914 -108.203 4.128 149.761 1.00140.85 A C -ATOM 12187 OE1 GLU B1914 -107.091 4.698 149.731 1.00137.04 A O -ATOM 12188 OE2 GLU B1914 -108.419 3.092 150.424 1.00139.44 A O -ATOM 12189 N ILE B1915 -110.679 8.491 148.262 1.00123.42 A N -ATOM 12190 CA ILE B1915 -111.573 9.313 149.071 1.00119.76 A C -ATOM 12191 C ILE B1915 -112.888 9.548 148.342 1.00123.66 A C -ATOM 12192 O ILE B1915 -113.970 9.440 148.931 1.00128.29 A O -ATOM 12193 CB ILE B1915 -110.889 10.642 149.436 1.00120.86 A C -ATOM 12194 CG1 ILE B1915 -109.570 10.388 150.165 1.00125.25 A C -ATOM 12195 CG2 ILE B1915 -111.812 11.506 150.283 1.00109.52 A C -ATOM 12196 CD1 ILE B1915 -108.750 11.637 150.368 1.00117.87 A C -ATOM 12197 N LEU B1916 -112.819 9.873 147.049 1.00125.33 A N -ATOM 12198 CA LEU B1916 -114.021 10.186 146.287 1.00124.02 A C -ATOM 12199 C LEU B1916 -114.908 8.967 146.070 1.00129.65 A C -ATOM 12200 O LEU B1916 -116.095 9.128 145.767 1.00134.42 A O -ATOM 12201 CB LEU B1916 -113.638 10.809 144.944 1.00124.57 A C -ATOM 12202 CG LEU B1916 -112.959 12.178 145.049 1.00121.89 A C -ATOM 12203 CD1 LEU B1916 -112.482 12.668 143.692 1.00121.33 A C -ATOM 12204 CD2 LEU B1916 -113.894 13.190 145.688 1.00124.06 A C -ATOM 12205 N SER B1917 -114.366 7.756 146.219 1.00126.77 A N -ATOM 12206 CA SER B1917 -115.189 6.558 146.090 1.00128.27 A C -ATOM 12207 C SER B1917 -116.204 6.469 147.223 1.00132.79 A C -ATOM 12208 O SER B1917 -117.386 6.187 146.993 1.00142.17 A O -ATOM 12209 CB SER B1917 -114.302 5.313 146.059 1.00128.91 A C -ATOM 12210 OG SER B1917 -115.080 4.135 145.946 1.00136.05 A O -ATOM 12211 N LYS B1918 -115.761 6.710 148.455 1.00131.17 A N -ATOM 12212 CA LYS B1918 -116.628 6.685 149.624 1.00128.84 A C -ATOM 12213 C LYS B1918 -117.155 8.065 149.995 1.00125.35 A C -ATOM 12214 O LYS B1918 -117.697 8.234 151.092 1.00126.32 A O -ATOM 12215 CB LYS B1918 -115.882 6.080 150.817 1.00121.01 A C -ATOM 12216 CG LYS B1918 -115.176 4.769 150.512 1.00119.94 A C -ATOM 12217 CD LYS B1918 -114.149 4.437 151.584 1.00117.49 A C -ATOM 12218 CE LYS B1918 -113.302 3.238 151.186 1.00129.21 A C -ATOM 12219 NZ LYS B1918 -112.173 3.015 152.132 1.00120.05 A N -ATOM 12220 N ALA B1919 -117.012 9.052 149.109 1.00127.89 A N -ATOM 12221 CA ALA B1919 -117.398 10.418 149.445 1.00127.35 A C -ATOM 12222 C ALA B1919 -118.904 10.631 149.377 1.00127.63 A C -ATOM 12223 O ALA B1919 -119.445 11.422 150.157 1.00120.69 A O -ATOM 12224 CB ALA B1919 -116.692 11.407 148.517 1.00132.69 A C -ATOM 12225 N ILE B1920 -119.594 9.944 148.466 1.00134.42 A N -ATOM 12226 CA ILE B1920 -121.021 10.187 148.277 1.00132.55 A C -ATOM 12227 C ILE B1920 -121.814 9.697 149.483 1.00130.74 A C -ATOM 12228 O ILE B1920 -122.685 10.404 150.002 1.00130.10 A O -ATOM 12229 CB ILE B1920 -121.510 9.530 146.974 1.00124.27 A C -ATOM 12230 CG1 ILE B1920 -120.785 10.138 145.774 1.00127.75 A C -ATOM 12231 CG2 ILE B1920 -123.016 9.687 146.828 1.00113.18 A C -ATOM 12232 CD1 ILE B1920 -120.792 11.650 145.764 1.00125.38 A C -ATOM 12233 N ARG B1921 -121.522 8.480 149.948 1.00126.89 A N -ATOM 12234 CA ARG B1921 -122.283 7.909 151.053 1.00120.79 A C -ATOM 12235 C ARG B1921 -122.067 8.678 152.351 1.00124.52 A C -ATOM 12236 O ARG B1921 -122.965 8.720 153.200 1.00125.89 A O -ATOM 12237 CB ARG B1921 -121.914 6.437 151.235 1.00116.34 A C -ATOM 12238 CG ARG B1921 -120.418 6.166 151.245 1.00120.92 A C -ATOM 12239 CD ARG B1921 -120.128 4.675 151.316 1.00121.85 A C -ATOM 12240 NE ARG B1921 -120.733 3.948 150.203 1.00135.66 A N -ATOM 12241 CZ ARG B1921 -120.088 3.616 149.089 1.00140.69 A C -ATOM 12242 NH1 ARG B1921 -118.812 3.944 148.936 1.00133.01 A N -ATOM 12243 NH2 ARG B1921 -120.718 2.955 148.127 1.00134.03 A N -ATOM 12244 N LEU B1922 -120.898 9.297 152.522 1.00124.34 A N -ATOM 12245 CA LEU B1922 -120.622 10.008 153.766 1.00123.15 A C -ATOM 12246 C LEU B1922 -121.367 11.335 153.837 1.00125.83 A C -ATOM 12247 O LEU B1922 -121.780 11.753 154.924 1.00129.28 A O -ATOM 12248 CB LEU B1922 -119.117 10.232 153.920 1.00121.77 A C -ATOM 12249 CG LEU B1922 -118.305 8.982 154.264 1.00113.79 A C -ATOM 12250 CD1 LEU B1922 -116.820 9.273 154.182 1.00112.45 A C -ATOM 12251 CD2 LEU B1922 -118.673 8.481 155.648 1.00114.04 A C -ATOM 12252 N ILE B1923 -121.545 12.012 152.701 1.00127.08 A N -ATOM 12253 CA ILE B1923 -122.280 13.273 152.707 1.00126.01 A C -ATOM 12254 C ILE B1923 -123.773 13.019 152.861 1.00126.18 A C -ATOM 12255 O ILE B1923 -124.477 13.768 153.550 1.00122.93 A O -ATOM 12256 CB ILE B1923 -121.969 14.083 151.435 1.00122.41 A C -ATOM 12257 CG1 ILE B1923 -120.458 14.212 151.241 1.00125.03 A C -ATOM 12258 CG2 ILE B1923 -122.611 15.455 151.513 1.00121.27 A C -ATOM 12259 CD1 ILE B1923 -120.065 14.899 149.950 1.00127.97 A C -ATOM 12260 N GLN B1924 -124.282 11.958 152.228 1.00126.49 A N -ATOM 12261 CA GLN B1924 -125.694 11.620 152.374 1.00131.61 A C -ATOM 12262 C GLN B1924 -126.026 11.215 153.803 1.00130.36 A C -ATOM 12263 O GLN B1924 -127.170 11.376 154.245 1.00130.72 A O -ATOM 12264 CB GLN B1924 -126.071 10.503 151.400 1.00131.65 A C -ATOM 12265 CG GLN B1924 -125.914 10.881 149.937 1.00128.93 A C -ATOM 12266 CD GLN B1924 -126.337 9.769 148.998 1.00133.15 A C -ATOM 12267 NE2 GLN B1924 -125.646 8.637 149.072 1.00121.07 A N -ATOM 12268 OE1 GLN B1924 -127.273 9.925 148.214 1.00148.97 A O -ATOM 12269 N ALA B1925 -125.046 10.686 154.539 1.00133.70 A N -ATOM 12270 CA ALA B1925 -125.262 10.394 155.951 1.00133.54 A C -ATOM 12271 C ALA B1925 -125.442 11.676 156.752 1.00130.01 A C -ATOM 12272 O ALA B1925 -126.294 11.742 157.645 1.00127.23 A O -ATOM 12273 CB ALA B1925 -124.100 9.570 156.504 1.00129.41 A C -ATOM 12274 N CYS B1926 -124.649 12.706 156.445 1.00133.38 A N -ATOM 12275 CA CYS B1926 -124.825 13.996 157.103 1.00136.07 A C -ATOM 12276 C CYS B1926 -126.184 14.601 156.782 1.00136.43 A C -ATOM 12277 O CYS B1926 -126.767 15.297 157.621 1.00133.46 A O -ATOM 12278 CB CYS B1926 -123.706 14.953 156.693 1.00139.20 A C -ATOM 12279 SG CYS B1926 -122.041 14.364 157.074 1.00126.84 A S -ATOM 12280 N VAL B1927 -126.704 14.348 155.579 1.00134.67 A N -ATOM 12281 CA VAL B1927 -128.031 14.840 155.224 1.00137.84 A C -ATOM 12282 C VAL B1927 -129.092 14.187 156.100 1.00131.09 A C -ATOM 12283 O VAL B1927 -130.048 14.839 156.537 1.00131.17 A O -ATOM 12284 CB VAL B1927 -128.303 14.602 153.726 1.00142.36 A C -ATOM 12285 CG1 VAL B1927 -129.719 15.020 153.366 1.00142.76 A C -ATOM 12286 CG2 VAL B1927 -127.289 15.352 152.877 1.00138.36 A C -ATOM 12287 N ASP B1928 -128.934 12.892 156.384 1.00129.58 A N -ATOM 12288 CA ASP B1928 -129.914 12.182 157.198 1.00130.55 A C -ATOM 12289 C ASP B1928 -129.777 12.526 158.677 1.00132.75 A C -ATOM 12290 O ASP B1928 -130.784 12.628 159.387 1.00131.28 A O -ATOM 12291 CB ASP B1928 -129.777 10.674 156.985 1.00126.16 A C -ATOM 12292 CG ASP B1928 -129.970 10.272 155.537 1.00127.01 A C -ATOM 12293 OD1 ASP B1928 -130.288 11.153 154.712 1.00131.25 A O -ATOM 12294 OD2 ASP B1928 -129.803 9.075 155.224 1.00126.10 A O -ATOM 12295 N VAL B1929 -128.545 12.702 159.160 1.00129.52 A N -ATOM 12296 CA VAL B1929 -128.345 13.052 160.564 1.00122.18 A C -ATOM 12297 C VAL B1929 -128.852 14.463 160.840 1.00124.20 A C -ATOM 12298 O VAL B1929 -129.489 14.717 161.869 1.00127.40 A O -ATOM 12299 CB VAL B1929 -126.863 12.894 160.950 1.00129.07 A C -ATOM 12300 CG1 VAL B1929 -126.624 13.397 162.365 1.00123.51 A C -ATOM 12301 CG2 VAL B1929 -126.438 11.440 160.827 1.00126.54 A C -ATOM 12302 N LEU B1930 -128.585 15.399 159.927 1.00126.80 A N -ATOM 12303 CA LEU B1930 -129.069 16.763 160.111 1.00128.67 A C -ATOM 12304 C LEU B1930 -130.579 16.852 159.930 1.00132.42 A C -ATOM 12305 O LEU B1930 -131.223 17.720 160.531 1.00133.30 A O -ATOM 12306 CB LEU B1930 -128.357 17.707 159.143 1.00130.94 A C -ATOM 12307 CG LEU B1930 -126.862 17.908 159.404 1.00129.33 A C -ATOM 12308 CD1 LEU B1930 -126.190 18.559 158.207 1.00134.03 A C -ATOM 12309 CD2 LEU B1930 -126.639 18.729 160.664 1.00125.94 A C -ATOM 12310 N SER B1931 -131.162 15.971 159.113 1.00128.12 A N -ATOM 12311 CA SER B1931 -132.614 15.948 158.975 1.00125.08 A C -ATOM 12312 C SER B1931 -133.271 15.335 160.205 1.00126.51 A C -ATOM 12313 O SER B1931 -134.350 15.771 160.623 1.00135.48 A O -ATOM 12314 CB SER B1931 -133.014 15.182 157.715 1.00128.62 A C -ATOM 12315 OG SER B1931 -132.693 13.807 157.830 1.00126.72 A O -ATOM 12316 N SER B1932 -132.634 14.322 160.799 1.00125.46 A N -ATOM 12317 CA SER B1932 -133.176 13.714 162.008 1.00126.26 A C -ATOM 12318 C SER B1932 -133.112 14.669 163.194 1.00127.96 A C -ATOM 12319 O SER B1932 -133.950 14.587 164.099 1.00133.08 A O -ATOM 12320 CB SER B1932 -132.428 12.420 162.326 1.00127.59 A C -ATOM 12321 OG SER B1932 -132.920 11.824 163.514 1.00132.27 A O -ATOM 12322 N ASN B1933 -132.134 15.573 163.208 1.00127.37 A N -ATOM 12323 CA ASN B1933 -132.012 16.561 164.271 1.00128.31 A C -ATOM 12324 C ASN B1933 -132.839 17.814 164.018 1.00128.76 A C -ATOM 12325 O ASN B1933 -133.032 18.607 164.945 1.00132.27 A O -ATOM 12326 CB ASN B1933 -130.542 16.949 164.468 1.00131.96 A C -ATOM 12327 CG ASN B1933 -129.730 15.844 165.118 1.00132.16 A C -ATOM 12328 ND2 ASN B1933 -130.145 15.429 166.310 1.00132.72 A N -ATOM 12329 OD1 ASN B1933 -128.743 15.369 164.557 1.00130.12 A O -ATOM 12330 N GLY B1934 -133.327 18.013 162.795 1.00124.42 A N -ATOM 12331 CA GLY B1934 -134.200 19.132 162.497 1.00134.99 A C -ATOM 12332 C GLY B1934 -133.480 20.439 162.241 1.00138.78 A C -ATOM 12333 O GLY B1934 -133.826 21.469 162.827 1.00142.99 A O -ATOM 12334 N TRP B1935 -132.481 20.414 161.361 1.00136.45 A N -ATOM 12335 CA TRP B1935 -131.721 21.601 160.992 1.00137.02 A C -ATOM 12336 C TRP B1935 -131.663 21.688 159.475 1.00138.57 A C -ATOM 12337 O TRP B1935 -131.249 20.731 158.814 1.00138.05 A O -ATOM 12338 CB TRP B1935 -130.305 21.557 161.579 1.00140.93 A C -ATOM 12339 CG TRP B1935 -130.271 21.492 163.078 1.00143.05 A C -ATOM 12340 CD1 TRP B1935 -131.077 22.167 163.948 1.00145.27 A C -ATOM 12341 CD2 TRP B1935 -129.390 20.698 163.883 1.00138.32 A C -ATOM 12342 CE2 TRP B1935 -129.717 20.947 165.231 1.00135.75 A C -ATOM 12343 CE3 TRP B1935 -128.356 19.802 163.595 1.00134.88 A C -ATOM 12344 NE1 TRP B1935 -130.750 21.847 165.243 1.00137.47 A N -ATOM 12345 CZ2 TRP B1935 -129.047 20.333 166.288 1.00136.46 A C -ATOM 12346 CZ3 TRP B1935 -127.692 19.194 164.645 1.00131.08 A C -ATOM 12347 CH2 TRP B1935 -128.040 19.463 165.975 1.00133.32 A C -ATOM 12348 N LEU B1936 -132.077 22.830 158.924 1.00141.04 A N -ATOM 12349 CA LEU B1936 -132.113 23.005 157.476 1.00143.59 A C -ATOM 12350 C LEU B1936 -130.878 23.704 156.924 1.00143.31 A C -ATOM 12351 O LEU B1936 -130.378 23.310 155.866 1.00146.75 A O -ATOM 12352 CB LEU B1936 -133.377 23.773 157.059 1.00144.36 A C -ATOM 12353 CG LEU B1936 -133.582 25.253 157.400 1.00146.36 A C -ATOM 12354 CD1 LEU B1936 -133.049 26.166 156.301 1.00148.91 A C -ATOM 12355 CD2 LEU B1936 -135.055 25.534 157.647 1.00148.80 A C -ATOM 12356 N SER B1937 -130.369 24.729 157.608 1.00137.73 A N -ATOM 12357 CA SER B1937 -129.186 25.425 157.108 1.00140.60 A C -ATOM 12358 C SER B1937 -127.964 24.518 157.007 1.00141.16 A C -ATOM 12359 O SER B1937 -127.263 24.592 155.983 1.00136.50 A O -ATOM 12360 CB SER B1937 -128.891 26.654 157.978 1.00140.43 A C -ATOM 12361 OG SER B1937 -129.976 27.565 157.960 1.00142.97 A O -ATOM 12362 N PRO B1938 -127.644 23.665 157.988 1.00138.89 A N -ATOM 12363 CA PRO B1938 -126.569 22.689 157.756 1.00138.07 A C -ATOM 12364 C PRO B1938 -126.944 21.626 156.739 1.00131.99 A C -ATOM 12365 O PRO B1938 -126.059 21.107 156.049 1.00131.99 A O -ATOM 12366 CB PRO B1938 -126.333 22.081 159.146 1.00138.60 A C -ATOM 12367 CG PRO B1938 -126.922 23.059 160.105 1.00136.70 A C -ATOM 12368 CD PRO B1938 -128.097 23.637 159.391 1.00137.99 A C -ATOM 12369 N ALA B1939 -128.231 21.288 156.624 1.00133.60 A N -ATOM 12370 CA ALA B1939 -128.643 20.268 155.664 1.00142.04 A C -ATOM 12371 C ALA B1939 -128.532 20.777 154.233 1.00141.65 A C -ATOM 12372 O ALA B1939 -128.112 20.035 153.337 1.00142.28 A O -ATOM 12373 CB ALA B1939 -130.070 19.810 155.962 1.00136.46 A C -ATOM 12374 N LEU B1940 -128.906 22.037 153.996 1.00140.41 A N -ATOM 12375 CA LEU B1940 -128.777 22.599 152.656 1.00143.40 A C -ATOM 12376 C LEU B1940 -127.317 22.756 152.253 1.00140.32 A C -ATOM 12377 O LEU B1940 -126.980 22.595 151.075 1.00137.31 A O -ATOM 12378 CB LEU B1940 -129.500 23.944 152.574 1.00147.28 A C -ATOM 12379 CG LEU B1940 -131.014 23.918 152.797 1.00141.34 A C -ATOM 12380 CD1 LEU B1940 -131.607 25.311 152.647 1.00139.73 A C -ATOM 12381 CD2 LEU B1940 -131.687 22.936 151.849 1.00135.55 A C -ATOM 12382 N ALA B1941 -126.440 23.067 153.211 1.00139.95 A N -ATOM 12383 CA ALA B1941 -125.015 23.140 152.908 1.00132.68 A C -ATOM 12384 C ALA B1941 -124.433 21.760 152.631 1.00128.89 A C -ATOM 12385 O ALA B1941 -123.499 21.632 151.831 1.00129.41 A O -ATOM 12386 CB ALA B1941 -124.265 23.814 154.057 1.00129.21 A C -ATOM 12387 N ALA B1942 -124.968 20.722 153.277 1.00131.93 A N -ATOM 12388 CA ALA B1942 -124.496 19.367 153.015 1.00129.05 A C -ATOM 12389 C ALA B1942 -124.923 18.893 151.632 1.00127.17 A C -ATOM 12390 O ALA B1942 -124.170 18.187 150.953 1.00128.06 A O -ATOM 12391 CB ALA B1942 -125.010 18.413 154.094 1.00124.22 A C -ATOM 12392 N MET B1943 -126.126 19.273 151.197 1.00133.81 A N -ATOM 12393 CA MET B1943 -126.579 18.898 149.863 1.00138.71 A C -ATOM 12394 C MET B1943 -125.754 19.581 148.780 1.00140.78 A C -ATOM 12395 O MET B1943 -125.575 19.021 147.693 1.00141.30 A O -ATOM 12396 CB MET B1943 -128.061 19.232 149.702 1.00138.26 A C -ATOM 12397 CG MET B1943 -128.955 18.466 150.661 1.00144.20 A C -ATOM 12398 SD MET B1943 -130.575 19.219 150.888 1.00142.19 A S -ATOM 12399 CE MET B1943 -131.194 18.237 152.251 1.00143.11 A C -ATOM 12400 N GLU B1944 -125.244 20.784 149.057 1.00138.31 A N -ATOM 12401 CA GLU B1944 -124.341 21.442 148.122 1.00134.43 A C -ATOM 12402 C GLU B1944 -122.982 20.761 148.060 1.00136.13 A C -ATOM 12403 O GLU B1944 -122.278 20.902 147.054 1.00138.96 A O -ATOM 12404 CB GLU B1944 -124.154 22.911 148.506 1.00132.68 A C -ATOM 12405 CG GLU B1944 -125.369 23.788 148.270 1.00140.09 A C -ATOM 12406 CD GLU B1944 -125.145 25.216 148.728 1.00142.46 A C -ATOM 12407 OE1 GLU B1944 -124.375 25.418 149.691 1.00138.73 A O -ATOM 12408 OE2 GLU B1944 -125.736 26.137 148.125 1.00143.13 A O -ATOM 12409 N LEU B1945 -122.602 20.025 149.107 1.00135.32 A N -ATOM 12410 CA LEU B1945 -121.266 19.441 149.159 1.00132.71 A C -ATOM 12411 C LEU B1945 -121.093 18.348 148.112 1.00131.75 A C -ATOM 12412 O LEU B1945 -120.059 18.286 147.438 1.00135.17 A O -ATOM 12413 CB LEU B1945 -120.983 18.900 150.559 1.00127.26 A C -ATOM 12414 CG LEU B1945 -119.511 18.862 150.970 1.00121.34 A C -ATOM 12415 CD1 LEU B1945 -118.842 20.196 150.680 1.00124.60 A C -ATOM 12416 CD2 LEU B1945 -119.381 18.512 152.439 1.00116.59 A C -ATOM 12417 N ALA B1946 -122.093 17.476 147.958 1.00124.52 A N -ATOM 12418 CA ALA B1946 -122.011 16.442 146.931 1.00128.94 A C -ATOM 12419 C ALA B1946 -121.982 17.047 145.534 1.00137.01 A C -ATOM 12420 O ALA B1946 -121.458 16.429 144.600 1.00133.07 A O -ATOM 12421 CB ALA B1946 -123.181 15.468 147.068 1.00126.71 A C -ATOM 12422 N GLN B1947 -122.537 18.249 145.371 1.00138.42 A N -ATOM 12423 CA GLN B1947 -122.482 18.927 144.080 1.00136.90 A C -ATOM 12424 C GLN B1947 -121.074 19.429 143.788 1.00133.07 A C -ATOM 12425 O GLN B1947 -120.501 19.129 142.734 1.00135.00 A O -ATOM 12426 CB GLN B1947 -123.476 20.088 144.057 1.00141.56 A C -ATOM 12427 CG GLN B1947 -124.862 19.741 144.567 1.00141.40 A C -ATOM 12428 CD GLN B1947 -125.718 20.973 144.780 1.00144.32 A C -ATOM 12429 NE2 GLN B1947 -127.025 20.776 144.900 1.00145.11 A N -ATOM 12430 OE1 GLN B1947 -125.209 22.092 144.834 1.00143.95 A O -ATOM 12431 N MET B1948 -120.498 20.193 144.718 1.00134.48 A N -ATOM 12432 CA MET B1948 -119.170 20.772 144.549 1.00137.89 A C -ATOM 12433 C MET B1948 -118.051 19.741 144.637 1.00135.97 A C -ATOM 12434 O MET B1948 -116.878 20.127 144.592 1.00135.85 A O -ATOM 12435 CB MET B1948 -118.950 21.867 145.594 1.00130.31 A C -ATOM 12436 CG MET B1948 -119.127 21.391 147.023 1.00124.82 A C -ATOM 12437 SD MET B1948 -119.708 22.683 148.139 1.00130.53 A S -ATOM 12438 CE MET B1948 -118.215 23.645 148.348 1.00139.45 A C -ATOM 12439 N VAL B1949 -118.375 18.459 144.766 1.00134.04 A N -ATOM 12440 CA VAL B1949 -117.377 17.398 144.777 1.00129.62 A C -ATOM 12441 C VAL B1949 -117.261 16.726 143.414 1.00134.48 A C -ATOM 12442 O VAL B1949 -116.155 16.439 142.954 1.00141.31 A O -ATOM 12443 CB VAL B1949 -117.708 16.373 145.884 1.00129.69 A C -ATOM 12444 CG1 VAL B1949 -117.084 15.023 145.578 1.00127.53 A C -ATOM 12445 CG2 VAL B1949 -117.223 16.880 147.233 1.00123.48 A C -ATOM 12446 N THR B1950 -118.393 16.488 142.748 1.00136.49 A N -ATOM 12447 CA THR B1950 -118.362 15.830 141.445 1.00142.07 A C -ATOM 12448 C THR B1950 -117.746 16.731 140.381 1.00146.69 A C -ATOM 12449 O THR B1950 -116.980 16.262 139.531 1.00149.50 A O -ATOM 12450 CB THR B1950 -119.773 15.405 141.038 1.00137.19 A C -ATOM 12451 CG2 THR B1950 -119.729 14.528 139.796 1.00140.39 A C -ATOM 12452 OG1 THR B1950 -120.376 14.669 142.108 1.00130.15 A O -ATOM 12453 N GLN B1951 -118.065 18.023 140.411 1.00145.17 A N -ATOM 12454 CA GLN B1951 -117.513 18.984 139.465 1.00149.79 A C -ATOM 12455 C GLN B1951 -116.399 19.834 140.060 1.00143.31 A C -ATOM 12456 O GLN B1951 -115.892 20.728 139.375 1.00145.91 A O -ATOM 12457 CB GLN B1951 -118.621 19.893 138.923 1.00155.55 A C -ATOM 12458 CG GLN B1951 -119.326 19.346 137.692 1.00157.36 A C -ATOM 12459 CD GLN B1951 -120.396 18.329 138.029 1.00154.43 A C -ATOM 12460 NE2 GLN B1951 -120.146 17.071 137.687 1.00151.01 A N -ATOM 12461 OE1 GLN B1951 -121.440 18.671 138.584 1.00154.60 A O -ATOM 12462 N ALA B1952 -116.015 19.581 141.313 1.00134.28 A N -ATOM 12463 CA ALA B1952 -114.914 20.278 141.970 1.00136.67 A C -ATOM 12464 C ALA B1952 -115.128 21.787 141.997 1.00133.71 A C -ATOM 12465 O ALA B1952 -114.522 22.522 141.210 1.00134.36 A O -ATOM 12466 CB ALA B1952 -113.586 19.945 141.288 1.00140.13 A C -ATOM 12467 N MET B1953 -115.986 22.256 142.900 1.00137.77 A N -ATOM 12468 CA MET B1953 -116.245 23.675 143.083 1.00141.92 A C -ATOM 12469 C MET B1953 -116.102 24.023 144.558 1.00142.73 A C -ATOM 12470 O MET B1953 -116.052 23.147 145.424 1.00141.72 A O -ATOM 12471 CB MET B1953 -117.642 24.064 142.580 1.00148.21 A C -ATOM 12472 CG MET B1953 -117.883 23.774 141.111 1.00151.62 A C -ATOM 12473 SD MET B1953 -119.584 24.118 140.625 1.00163.73 A S -ATOM 12474 CE MET B1953 -119.526 23.703 138.887 1.00146.30 A C -ATOM 12475 N TRP B1954 -116.035 25.319 144.840 1.00145.41 A N -ATOM 12476 CA TRP B1954 -115.978 25.820 146.202 1.00146.77 A C -ATOM 12477 C TRP B1954 -117.333 26.413 146.584 1.00151.84 A C -ATOM 12478 O TRP B1954 -118.309 26.332 145.829 1.00145.62 A O -ATOM 12479 CB TRP B1954 -114.842 26.835 146.349 1.00147.50 A C -ATOM 12480 CG TRP B1954 -113.583 26.236 146.903 1.00143.32 A C -ATOM 12481 CD1 TRP B1954 -112.466 25.884 146.203 1.00140.59 A C -ATOM 12482 CD2 TRP B1954 -113.319 25.904 148.272 1.00142.11 A C -ATOM 12483 CE2 TRP B1954 -112.020 25.362 148.328 1.00135.97 A C -ATOM 12484 CE3 TRP B1954 -114.054 26.017 149.457 1.00149.92 A C -ATOM 12485 NE1 TRP B1954 -111.520 25.362 147.052 1.00136.26 A N -ATOM 12486 CZ2 TRP B1954 -111.439 24.933 149.520 1.00138.24 A C -ATOM 12487 CZ3 TRP B1954 -113.475 25.590 150.640 1.00147.05 A C -ATOM 12488 CH2 TRP B1954 -112.181 25.055 150.662 1.00140.78 A C -ATOM 12489 N SER B1955 -117.392 27.012 147.775 1.00157.14 A N -ATOM 12490 CA SER B1955 -118.656 27.548 148.269 1.00152.60 A C -ATOM 12491 C SER B1955 -119.109 28.751 147.451 1.00154.58 A C -ATOM 12492 O SER B1955 -120.310 28.942 147.230 1.00151.71 A O -ATOM 12493 CB SER B1955 -118.525 27.918 149.747 1.00146.96 A C -ATOM 12494 OG SER B1955 -119.768 28.344 150.277 1.00145.88 A O -ATOM 12495 N LYS B1956 -118.165 29.575 146.996 1.00154.60 A N -ATOM 12496 CA LYS B1956 -118.471 30.774 146.225 1.00152.56 A C -ATOM 12497 C LYS B1956 -117.856 30.711 144.830 1.00155.05 A C -ATOM 12498 O LYS B1956 -117.476 31.738 144.265 1.00155.20 A O -ATOM 12499 CB LYS B1956 -117.995 32.028 146.960 1.00152.80 A C -ATOM 12500 CG LYS B1956 -117.857 31.870 148.469 1.00156.45 A C -ATOM 12501 CD LYS B1956 -119.209 31.777 149.161 1.00152.24 A C -ATOM 12502 CE LYS B1956 -119.043 31.580 150.660 1.00149.87 A C -ATOM 12503 NZ LYS B1956 -120.352 31.469 151.359 1.00144.16 A N -ATOM 12504 N ASP B1957 -117.755 29.512 144.263 1.00153.18 A N -ATOM 12505 CA ASP B1957 -117.122 29.329 142.967 1.00148.79 A C -ATOM 12506 C ASP B1957 -118.066 29.750 141.843 1.00150.80 A C -ATOM 12507 O ASP B1957 -119.229 30.103 142.064 1.00151.47 A O -ATOM 12508 CB ASP B1957 -116.679 27.878 142.795 1.00144.86 A C -ATOM 12509 CG ASP B1957 -115.172 27.725 142.794 1.00146.50 A C -ATOM 12510 OD1 ASP B1957 -114.469 28.750 142.917 1.00145.14 A O -ATOM 12511 OD2 ASP B1957 -114.689 26.580 142.669 1.00145.75 A O -ATOM 12512 N SER B1958 -117.555 29.712 140.616 1.00149.92 A N -ATOM 12513 CA SER B1958 -118.351 30.052 139.448 1.00148.49 A C -ATOM 12514 C SER B1958 -119.171 28.850 138.991 1.00153.82 A C -ATOM 12515 O SER B1958 -118.772 27.695 139.165 1.00149.07 A O -ATOM 12516 CB SER B1958 -117.454 30.536 138.308 1.00155.56 A C -ATOM 12517 OG SER B1958 -118.219 30.874 137.164 1.00166.59 A O -ATOM 12518 N TYR B1959 -120.331 29.137 138.399 1.00157.83 A N -ATOM 12519 CA TYR B1959 -121.232 28.080 137.959 1.00156.68 A C -ATOM 12520 C TYR B1959 -120.805 27.445 136.642 1.00152.93 A C -ATOM 12521 O TYR B1959 -121.193 26.305 136.366 1.00148.43 A O -ATOM 12522 CB TYR B1959 -122.657 28.624 137.824 1.00154.23 A C -ATOM 12523 CG TYR B1959 -123.368 28.822 139.144 1.00150.74 A C -ATOM 12524 CD1 TYR B1959 -124.004 27.764 139.777 1.00148.03 A C -ATOM 12525 CD2 TYR B1959 -123.409 30.070 139.753 1.00148.67 A C -ATOM 12526 CE1 TYR B1959 -124.657 27.940 140.982 1.00147.73 A C -ATOM 12527 CE2 TYR B1959 -124.060 30.256 140.958 1.00151.61 A C -ATOM 12528 CZ TYR B1959 -124.682 29.187 141.568 1.00151.18 A C -ATOM 12529 OH TYR B1959 -125.332 29.365 142.768 1.00151.23 A O -ATOM 12530 N LEU B1960 -120.018 28.148 135.829 1.00155.17 A N -ATOM 12531 CA LEU B1960 -119.596 27.646 134.527 1.00164.55 A C -ATOM 12532 C LEU B1960 -118.405 26.694 134.616 1.00165.67 A C -ATOM 12533 O LEU B1960 -117.799 26.378 133.586 1.00167.68 A O -ATOM 12534 CB LEU B1960 -119.266 28.822 133.600 1.00166.53 A C -ATOM 12535 CG LEU B1960 -119.307 28.589 132.086 1.00167.49 A C -ATOM 12536 CD1 LEU B1960 -120.656 28.028 131.661 1.00157.27 A C -ATOM 12537 CD2 LEU B1960 -118.991 29.871 131.330 1.00176.62 A C -ATOM 12538 N LYS B1961 -118.062 26.215 135.812 1.00159.42 A N -ATOM 12539 CA LYS B1961 -116.935 25.309 135.990 1.00159.21 A C -ATOM 12540 C LYS B1961 -117.233 23.885 135.530 1.00161.16 A C -ATOM 12541 O LYS B1961 -116.487 22.963 135.881 1.00163.86 A O -ATOM 12542 CB LYS B1961 -116.487 25.305 137.453 1.00158.40 A C -ATOM 12543 CG LYS B1961 -115.623 26.496 137.828 1.00152.59 A C -ATOM 12544 CD LYS B1961 -115.133 26.401 139.262 1.00153.93 A C -ATOM 12545 CE LYS B1961 -114.006 27.387 139.520 1.00156.11 A C -ATOM 12546 NZ LYS B1961 -112.803 27.086 138.695 1.00161.58 A N -ATOM 12547 N GLN B1962 -118.301 23.680 134.762 1.00159.19 A N -ATOM 12548 CA GLN B1962 -118.596 22.388 134.160 1.00160.21 A C -ATOM 12549 C GLN B1962 -118.268 22.361 132.675 1.00168.45 A C -ATOM 12550 O GLN B1962 -118.633 21.405 131.982 1.00171.78 A O -ATOM 12551 CB GLN B1962 -120.066 22.025 134.378 1.00160.61 A C -ATOM 12552 CG GLN B1962 -120.526 22.163 135.816 1.00157.86 A C -ATOM 12553 CD GLN B1962 -121.963 21.726 136.019 1.00157.13 A C -ATOM 12554 NE2 GLN B1962 -122.537 21.088 135.006 1.00154.87 A N -ATOM 12555 OE1 GLN B1962 -122.553 21.963 137.074 1.00155.67 A O -ATOM 12556 N LEU B1963 -117.607 23.387 132.172 1.00171.79 A N -ATOM 12557 CA LEU B1963 -117.361 23.475 130.742 1.00181.94 A C -ATOM 12558 C LEU B1963 -116.141 22.624 130.400 1.00183.26 A C -ATOM 12559 O LEU B1963 -115.158 22.632 131.150 1.00184.82 A O -ATOM 12560 CB LEU B1963 -117.156 24.939 130.325 1.00180.86 A C -ATOM 12561 CG LEU B1963 -117.175 25.346 128.835 1.00177.82 A C -ATOM 12562 CD1 LEU B1963 -117.505 26.864 128.697 1.00168.91 A C -ATOM 12563 CD2 LEU B1963 -115.943 24.937 127.976 1.00186.96 A C -ATOM 12564 N PRO B1964 -116.177 21.851 129.313 1.00183.88 A N -ATOM 12565 CA PRO B1964 -115.059 20.927 129.045 1.00185.69 A C -ATOM 12566 C PRO B1964 -113.713 21.599 128.768 1.00188.81 A C -ATOM 12567 O PRO B1964 -112.688 20.905 128.798 1.00190.19 A O -ATOM 12568 CB PRO B1964 -115.548 20.128 127.828 1.00186.97 A C -ATOM 12569 CG PRO B1964 -117.042 20.228 127.886 1.00183.33 A C -ATOM 12570 CD PRO B1964 -117.330 21.598 128.428 1.00182.31 A C -ATOM 12571 N HIS B1965 -113.677 22.909 128.500 1.00189.54 A N -ATOM 12572 CA HIS B1965 -112.429 23.618 128.185 1.00193.29 A C -ATOM 12573 C HIS B1965 -112.575 25.068 128.656 1.00197.02 A C -ATOM 12574 O HIS B1965 -112.903 25.958 127.868 1.00199.80 A O -ATOM 12575 CB HIS B1965 -112.091 23.547 126.700 1.00192.27 A C -ATOM 12576 CG HIS B1965 -113.253 23.834 125.796 1.00200.08 A C -ATOM 12577 CD2 HIS B1965 -114.059 23.002 125.093 1.00203.78 A C -ATOM 12578 ND1 HIS B1965 -113.680 25.113 125.506 1.00201.72 A N -ATOM 12579 CE1 HIS B1965 -114.710 25.056 124.680 1.00201.39 A C -ATOM 12580 NE2 HIS B1965 -114.959 23.787 124.413 1.00204.81 A N -ATOM 12581 N PHE B1966 -112.301 25.294 129.942 1.00196.39 A N -ATOM 12582 CA PHE B1966 -112.495 26.614 130.544 1.00198.65 A C -ATOM 12583 C PHE B1966 -111.502 26.773 131.691 1.00203.68 A C -ATOM 12584 O PHE B1966 -111.654 26.127 132.733 1.00207.93 A O -ATOM 12585 CB PHE B1966 -113.934 26.767 131.026 1.00195.67 A C -ATOM 12586 CG PHE B1966 -114.447 28.181 131.008 1.00198.56 A C -ATOM 12587 CD1 PHE B1966 -114.745 28.815 129.811 1.00199.45 A C -ATOM 12588 CD2 PHE B1966 -114.664 28.863 132.193 1.00198.43 A C -ATOM 12589 CE1 PHE B1966 -115.233 30.113 129.799 1.00203.09 A C -ATOM 12590 CE2 PHE B1966 -115.152 30.157 132.186 1.00202.05 A C -ATOM 12591 CZ PHE B1966 -115.437 30.783 130.989 1.00204.22 A C -ATOM 12592 N THR B1967 -110.503 27.633 131.507 1.00206.17 A N -ATOM 12593 CA THR B1967 -109.475 27.829 132.518 1.00210.26 A C -ATOM 12594 C THR B1967 -109.994 28.732 133.638 1.00213.83 A C -ATOM 12595 O THR B1967 -111.120 29.235 133.601 1.00211.58 A O -ATOM 12596 CB THR B1967 -108.210 28.409 131.890 1.00209.66 A C -ATOM 12597 CG2 THR B1967 -107.630 27.436 130.871 1.00202.20 A C -ATOM 12598 OG1 THR B1967 -108.519 29.647 131.238 1.00210.26 A O -ATOM 12599 N SER B1968 -109.152 28.938 134.655 1.00216.08 A N -ATOM 12600 CA SER B1968 -109.551 29.764 135.790 1.00214.19 A C -ATOM 12601 C SER B1968 -109.636 31.238 135.414 1.00216.30 A C -ATOM 12602 O SER B1968 -110.478 31.964 135.953 1.00216.39 A O -ATOM 12603 CB SER B1968 -108.577 29.565 136.951 1.00205.61 A C -ATOM 12604 OG SER B1968 -107.259 29.926 136.578 1.00209.60 A O -ATOM 12605 N GLU B1969 -108.777 31.697 134.502 1.00216.79 A N -ATOM 12606 CA GLU B1969 -108.806 33.073 134.020 1.00213.92 A C -ATOM 12607 C GLU B1969 -109.723 33.253 132.817 1.00215.05 A C -ATOM 12608 O GLU B1969 -109.428 34.067 131.931 1.00214.18 A O -ATOM 12609 CB GLU B1969 -107.390 33.545 133.686 1.00209.93 A C -ATOM 12610 CG GLU B1969 -106.791 34.501 134.709 1.00206.79 A C -ATOM 12611 CD GLU B1969 -106.497 33.836 136.041 1.00204.45 A C -ATOM 12612 OE1 GLU B1969 -106.409 32.591 136.085 1.00211.21 A O -ATOM 12613 OE2 GLU B1969 -106.355 34.562 137.048 1.00193.00 A O -ATOM 12614 N HIS B1970 -110.832 32.512 132.760 1.00215.50 A N -ATOM 12615 CA HIS B1970 -111.775 32.611 131.657 1.00217.33 A C -ATOM 12616 C HIS B1970 -113.124 33.191 132.052 1.00217.93 A C -ATOM 12617 O HIS B1970 -113.847 33.675 131.176 1.00215.92 A O -ATOM 12618 CB HIS B1970 -111.993 31.232 131.017 1.00214.31 A C -ATOM 12619 CG HIS B1970 -111.218 31.024 129.754 1.00213.73 A C -ATOM 12620 CD2 HIS B1970 -111.627 30.757 128.491 1.00209.37 A C -ATOM 12621 ND1 HIS B1970 -109.842 31.088 129.706 1.00215.01 A N -ATOM 12622 CE1 HIS B1970 -109.437 30.867 128.468 1.00215.43 A C -ATOM 12623 NE2 HIS B1970 -110.500 30.665 127.711 1.00211.51 A N -ATOM 12624 N ILE B1971 -113.484 33.155 133.339 1.00218.13 A N -ATOM 12625 CA ILE B1971 -114.729 33.777 133.773 1.00217.23 A C -ATOM 12626 C ILE B1971 -114.655 35.294 133.680 1.00221.09 A C -ATOM 12627 O ILE B1971 -115.696 35.960 133.637 1.00221.34 A O -ATOM 12628 CB ILE B1971 -115.088 33.345 135.207 1.00211.52 A C -ATOM 12629 CG1 ILE B1971 -113.903 33.569 136.149 1.00213.17 A C -ATOM 12630 CG2 ILE B1971 -115.533 31.890 135.234 1.00205.32 A C -ATOM 12631 CD1 ILE B1971 -114.175 33.158 137.580 1.00203.51 A C -ATOM 12632 N LYS B1972 -113.447 35.861 133.644 1.00224.63 A N -ATOM 12633 CA LYS B1972 -113.289 37.304 133.516 1.00224.89 A C -ATOM 12634 C LYS B1972 -113.645 37.815 132.127 1.00225.23 A C -ATOM 12635 O LYS B1972 -113.703 39.034 131.931 1.00225.21 A O -ATOM 12636 CB LYS B1972 -111.854 37.708 133.863 1.00220.39 A C -ATOM 12637 CG LYS B1972 -110.847 37.453 132.752 1.00215.05 A C -ATOM 12638 CD LYS B1972 -109.448 37.878 133.171 1.00209.70 A C -ATOM 12639 CE LYS B1972 -108.538 38.057 131.967 1.00204.80 A C -ATOM 12640 NZ LYS B1972 -108.459 36.823 131.139 1.00207.59 A N -ATOM 12641 N ARG B1973 -113.882 36.922 131.163 1.00225.47 A N -ATOM 12642 CA ARG B1973 -114.282 37.348 129.828 1.00225.53 A C -ATOM 12643 C ARG B1973 -115.707 37.887 129.800 1.00229.09 A C -ATOM 12644 O ARG B1973 -116.071 38.592 128.853 1.00230.86 A O -ATOM 12645 CB ARG B1973 -114.145 36.185 128.843 1.00219.94 A C -ATOM 12646 CG ARG B1973 -115.452 35.464 128.544 1.00222.76 A C -ATOM 12647 CD ARG B1973 -115.243 33.979 128.296 1.00219.51 A C -ATOM 12648 NE ARG B1973 -116.494 33.299 127.975 1.00217.10 A N -ATOM 12649 CZ ARG B1973 -117.421 32.970 128.871 1.00211.29 A C -ATOM 12650 NH1 ARG B1973 -117.244 33.262 130.152 1.00209.88 A N -ATOM 12651 NH2 ARG B1973 -118.528 32.351 128.484 1.00208.22 A N -ATOM 12652 N CYS B1974 -116.519 37.575 130.822 1.00227.63 A N -ATOM 12653 CA CYS B1974 -117.919 37.980 130.882 1.00224.36 A C -ATOM 12654 C CYS B1974 -118.245 38.422 132.313 1.00222.16 A C -ATOM 12655 O CYS B1974 -118.975 37.764 133.052 1.00215.88 A O -ATOM 12656 CB CYS B1974 -118.844 36.850 130.421 1.00219.47 A C -ATOM 12657 SG CYS B1974 -118.851 36.564 128.636 1.00222.67 A S -ATOM 12658 N THR B1975 -117.691 39.569 132.712 1.00225.37 A N -ATOM 12659 CA THR B1975 -117.950 40.141 134.025 1.00225.35 A C -ATOM 12660 C THR B1975 -118.562 41.533 133.985 1.00223.11 A C -ATOM 12661 O THR B1975 -119.182 41.939 134.974 1.00218.12 A O -ATOM 12662 CB THR B1975 -116.658 40.202 134.857 1.00223.74 A C -ATOM 12663 CG2 THR B1975 -116.191 38.801 135.222 1.00222.33 A C -ATOM 12664 OG1 THR B1975 -115.633 40.868 134.108 1.00224.31 A O -ATOM 12665 N ASP B1976 -118.407 42.271 132.885 1.00222.73 A N -ATOM 12666 CA ASP B1976 -119.005 43.599 132.786 1.00221.93 A C -ATOM 12667 C ASP B1976 -120.502 43.505 132.511 1.00220.75 A C -ATOM 12668 O ASP B1976 -121.321 44.009 133.288 1.00221.05 A O -ATOM 12669 CB ASP B1976 -118.301 44.409 131.693 1.00220.05 A C -ATOM 12670 CG ASP B1976 -116.801 44.493 131.906 1.00213.92 A C -ATOM 12671 OD1 ASP B1976 -116.358 44.395 133.070 1.00213.84 A O -ATOM 12672 OD2 ASP B1976 -116.065 44.655 130.910 1.00205.06 A O -ATOM 12673 N LYS B1977 -120.877 42.860 131.404 1.00218.17 A N -ATOM 12674 CA LYS B1977 -122.278 42.634 131.073 1.00216.94 A C -ATOM 12675 C LYS B1977 -122.479 41.264 130.436 1.00219.08 A C -ATOM 12676 O LYS B1977 -123.404 41.074 129.637 1.00220.00 A O -ATOM 12677 CB LYS B1977 -122.813 43.726 130.142 1.00214.92 A C -ATOM 12678 CG LYS B1977 -122.069 43.842 128.819 1.00214.89 A C -ATOM 12679 CD LYS B1977 -122.902 44.579 127.782 1.00209.57 A C -ATOM 12680 CE LYS B1977 -124.183 43.821 127.468 1.00202.76 A C -ATOM 12681 NZ LYS B1977 -125.003 44.510 126.432 1.00191.39 A N -ATOM 12682 N GLY B1978 -121.632 40.301 130.781 1.00216.67 A N -ATOM 12683 CA GLY B1978 -121.649 38.992 130.164 1.00214.03 A C -ATOM 12684 C GLY B1978 -122.537 37.998 130.881 1.00211.08 A C -ATOM 12685 O GLY B1978 -123.464 38.356 131.613 1.00210.60 A O -ATOM 12686 N VAL B1979 -122.236 36.723 130.664 1.00206.76 A N -ATOM 12687 CA VAL B1979 -123.040 35.615 131.167 1.00200.73 A C -ATOM 12688 C VAL B1979 -122.565 35.237 132.563 1.00200.45 A C -ATOM 12689 O VAL B1979 -121.363 35.253 132.853 1.00201.45 A O -ATOM 12690 CB VAL B1979 -122.960 34.415 130.204 1.00194.02 A C -ATOM 12691 CG1 VAL B1979 -123.830 33.274 130.693 1.00181.36 A C -ATOM 12692 CG2 VAL B1979 -123.365 34.836 128.799 1.00191.83 A C -ATOM 12693 N GLU B1980 -123.516 34.897 133.437 1.00192.51 A N -ATOM 12694 CA GLU B1980 -123.209 34.452 134.788 1.00180.71 A C -ATOM 12695 C GLU B1980 -123.799 33.094 135.144 1.00174.03 A C -ATOM 12696 O GLU B1980 -123.387 32.511 136.153 1.00168.48 A O -ATOM 12697 CB GLU B1980 -123.694 35.481 135.821 1.00180.10 A C -ATOM 12698 CG GLU B1980 -122.962 36.811 135.780 1.00181.37 A C -ATOM 12699 CD GLU B1980 -123.194 37.637 137.030 1.00175.72 A C -ATOM 12700 OE1 GLU B1980 -122.747 37.211 138.117 1.00168.75 A O -ATOM 12701 OE2 GLU B1980 -123.826 38.709 136.928 1.00169.95 A O -ATOM 12702 N SER B1981 -124.742 32.575 134.361 1.00175.82 A N -ATOM 12703 CA SER B1981 -125.408 31.319 134.671 1.00170.94 A C -ATOM 12704 C SER B1981 -125.379 30.402 133.456 1.00167.76 A C -ATOM 12705 O SER B1981 -124.968 30.790 132.360 1.00166.86 A O -ATOM 12706 CB SER B1981 -126.856 31.552 135.126 1.00174.16 A C -ATOM 12707 OG SER B1981 -127.629 32.136 134.093 1.00177.45 A O -ATOM 12708 N VAL B1982 -125.826 29.159 133.669 1.00163.00 A N -ATOM 12709 CA VAL B1982 -125.887 28.170 132.598 1.00164.19 A C -ATOM 12710 C VAL B1982 -127.225 28.195 131.870 1.00171.10 A C -ATOM 12711 O VAL B1982 -127.412 27.449 130.899 1.00173.28 A O -ATOM 12712 CB VAL B1982 -125.600 26.762 133.164 1.00160.60 A C -ATOM 12713 CG1 VAL B1982 -125.130 25.814 132.067 1.00165.48 A C -ATOM 12714 CG2 VAL B1982 -124.573 26.840 134.283 1.00156.64 A C -ATOM 12715 N PHE B1983 -128.162 29.037 132.303 1.00172.84 A N -ATOM 12716 CA PHE B1983 -129.479 29.098 131.682 1.00171.99 A C -ATOM 12717 C PHE B1983 -129.535 30.093 130.529 1.00177.73 A C -ATOM 12718 O PHE B1983 -130.170 29.816 129.506 1.00183.38 A O -ATOM 12719 CB PHE B1983 -130.536 29.452 132.730 1.00170.16 A C -ATOM 12720 CG PHE B1983 -130.487 28.584 133.953 1.00168.16 A C -ATOM 12721 CD1 PHE B1983 -130.908 27.266 133.899 1.00165.43 A C -ATOM 12722 CD2 PHE B1983 -130.013 29.083 135.155 1.00164.03 A C -ATOM 12723 CE1 PHE B1983 -130.863 26.462 135.021 1.00164.78 A C -ATOM 12724 CE2 PHE B1983 -129.965 28.284 136.282 1.00160.53 A C -ATOM 12725 CZ PHE B1983 -130.390 26.972 136.214 1.00160.51 A C -ATOM 12726 N ASP B1984 -128.883 31.246 130.669 1.00178.58 A N -ATOM 12727 CA ASP B1984 -128.890 32.251 129.613 1.00185.04 A C -ATOM 12728 C ASP B1984 -127.982 31.893 128.443 1.00182.36 A C -ATOM 12729 O ASP B1984 -127.958 32.633 127.453 1.00179.58 A O -ATOM 12730 CB ASP B1984 -128.502 33.620 130.181 1.00184.47 A C -ATOM 12731 CG ASP B1984 -127.383 33.537 131.198 1.00181.09 A C -ATOM 12732 OD1 ASP B1984 -127.221 32.467 131.822 1.00176.71 A O -ATOM 12733 OD2 ASP B1984 -126.674 34.548 131.382 1.00183.82 A O -ATOM 12734 N ILE B1985 -127.235 30.790 128.526 1.00177.45 A N -ATOM 12735 CA ILE B1985 -126.519 30.286 127.360 1.00177.84 A C -ATOM 12736 C ILE B1985 -127.404 29.400 126.492 1.00184.02 A C -ATOM 12737 O ILE B1985 -127.087 29.187 125.312 1.00187.14 A O -ATOM 12738 CB ILE B1985 -125.251 29.511 127.764 1.00173.98 A C -ATOM 12739 CG1 ILE B1985 -125.616 28.148 128.356 1.00173.43 A C -ATOM 12740 CG2 ILE B1985 -124.425 30.314 128.751 1.00170.96 A C -ATOM 12741 CD1 ILE B1985 -124.417 27.304 128.728 1.00168.29 A C -ATOM 12742 N MET B1986 -128.502 28.878 127.040 1.00184.09 A N -ATOM 12743 CA MET B1986 -129.470 28.095 126.285 1.00190.38 A C -ATOM 12744 C MET B1986 -130.780 28.827 126.050 1.00192.79 A C -ATOM 12745 O MET B1986 -131.397 28.637 124.999 1.00192.77 A O -ATOM 12746 CB MET B1986 -129.763 26.773 127.003 1.00185.96 A C -ATOM 12747 CG MET B1986 -128.522 26.060 127.507 1.00179.98 A C -ATOM 12748 SD MET B1986 -128.914 24.608 128.499 1.00192.72 A S -ATOM 12749 CE MET B1986 -127.339 24.322 129.301 1.00182.79 A C -ATOM 12750 N GLU B1987 -131.221 29.651 127.005 1.00188.64 A N -ATOM 12751 CA GLU B1987 -132.377 30.507 126.767 1.00189.13 A C -ATOM 12752 C GLU B1987 -132.117 31.468 125.616 1.00194.15 A C -ATOM 12753 O GLU B1987 -133.047 31.835 124.888 1.00192.39 A O -ATOM 12754 CB GLU B1987 -132.734 31.275 128.041 1.00184.64 A C -ATOM 12755 CG GLU B1987 -133.974 32.147 127.925 1.00184.48 A C -ATOM 12756 CD GLU B1987 -134.325 32.836 129.229 1.00186.61 A C -ATOM 12757 OE1 GLU B1987 -135.486 33.272 129.379 1.00180.06 A O -ATOM 12758 OE2 GLU B1987 -133.440 32.941 130.104 1.00189.91 A O -ATOM 12759 N MET B1988 -130.863 31.884 125.438 1.00194.79 A N -ATOM 12760 CA MET B1988 -130.455 32.619 124.249 1.00197.97 A C -ATOM 12761 C MET B1988 -130.686 31.750 123.020 1.00204.95 A C -ATOM 12762 O MET B1988 -129.787 31.018 122.592 1.00201.35 A O -ATOM 12763 CB MET B1988 -128.985 33.035 124.353 1.00191.11 A C -ATOM 12764 CG MET B1988 -128.482 33.896 123.204 1.00191.60 A C -ATOM 12765 SD MET B1988 -129.046 35.605 123.299 1.00181.57 A S -ATOM 12766 CE MET B1988 -128.203 36.315 121.887 1.00185.05 A C -ATOM 12767 N GLU B1989 -131.897 31.813 122.457 1.00208.96 A N -ATOM 12768 CA GLU B1989 -132.236 30.954 121.326 1.00212.08 A C -ATOM 12769 C GLU B1989 -131.358 31.248 120.117 1.00214.65 A C -ATOM 12770 O GLU B1989 -131.152 30.371 119.271 1.00215.69 A O -ATOM 12771 CB GLU B1989 -133.715 31.117 120.971 1.00211.34 A C -ATOM 12772 CG GLU B1989 -134.329 29.913 120.273 1.00212.36 A C -ATOM 12773 CD GLU B1989 -134.183 29.968 118.765 1.00210.49 A C -ATOM 12774 OE1 GLU B1989 -133.824 31.042 118.239 1.00212.38 A O -ATOM 12775 OE2 GLU B1989 -134.427 28.936 118.106 1.00202.15 A O -ATOM 12776 N ASP B1990 -130.835 32.468 120.019 1.00213.31 A N -ATOM 12777 CA ASP B1990 -129.852 32.800 118.994 1.00212.20 A C -ATOM 12778 C ASP B1990 -128.571 32.023 119.272 1.00213.90 A C -ATOM 12779 O ASP B1990 -127.822 32.358 120.196 1.00212.10 A O -ATOM 12780 CB ASP B1990 -129.592 34.303 118.981 1.00208.23 A C -ATOM 12781 CG ASP B1990 -128.663 34.729 117.860 1.00208.52 A C -ATOM 12782 OD1 ASP B1990 -128.440 33.927 116.929 1.00208.97 A O -ATOM 12783 OD2 ASP B1990 -128.154 35.868 117.912 1.00208.57 A O -ATOM 12784 N GLU B1991 -128.320 30.980 118.480 1.00213.58 A N -ATOM 12785 CA GLU B1991 -127.161 30.120 118.689 1.00206.44 A C -ATOM 12786 C GLU B1991 -125.860 30.889 118.495 1.00201.71 A C -ATOM 12787 O GLU B1991 -125.150 30.685 117.505 1.00199.00 A O -ATOM 12788 CB GLU B1991 -127.212 28.915 117.747 1.00204.06 A C -ATOM 12789 CG GLU B1991 -128.422 28.018 117.953 1.00200.79 A C -ATOM 12790 CD GLU B1991 -128.383 26.777 117.084 1.00193.32 A C -ATOM 12791 OE1 GLU B1991 -127.301 26.459 116.548 1.00194.15 A O -ATOM 12792 OE2 GLU B1991 -129.434 26.119 116.938 1.00185.56 A O -ATOM 12793 N GLU B1992 -125.542 31.775 119.440 1.00202.55 A N -ATOM 12794 CA GLU B1992 -124.304 32.542 119.360 1.00202.18 A C -ATOM 12795 C GLU B1992 -123.096 31.644 119.596 1.00206.69 A C -ATOM 12796 O GLU B1992 -122.187 31.573 118.760 1.00207.26 A O -ATOM 12797 CB GLU B1992 -124.342 33.692 120.370 1.00199.32 A C -ATOM 12798 CG GLU B1992 -123.095 34.556 120.382 1.00200.69 A C -ATOM 12799 CD GLU B1992 -123.262 35.811 121.215 1.00201.28 A C -ATOM 12800 OE1 GLU B1992 -124.410 36.128 121.591 1.00197.90 A O -ATOM 12801 OE2 GLU B1992 -122.245 36.481 121.493 1.00200.14 A O -ATOM 12802 N ARG B1993 -123.077 30.944 120.733 1.00208.00 A N -ATOM 12803 CA ARG B1993 -122.031 29.983 121.068 1.00205.49 A C -ATOM 12804 C ARG B1993 -120.642 30.606 120.991 1.00200.69 A C -ATOM 12805 O ARG B1993 -120.350 31.575 121.699 1.00194.10 A O -ATOM 12806 CB ARG B1993 -122.118 28.758 120.152 1.00207.90 A C -ATOM 12807 CG ARG B1993 -123.416 27.975 120.295 1.00207.73 A C -ATOM 12808 CD ARG B1993 -123.407 26.714 119.446 1.00208.27 A C -ATOM 12809 NE ARG B1993 -123.336 27.009 118.018 1.00209.69 A N -ATOM 12810 CZ ARG B1993 -123.367 26.086 117.062 1.00207.15 A C -ATOM 12811 NH1 ARG B1993 -123.297 26.446 115.787 1.00201.93 A N -ATOM 12812 NH2 ARG B1993 -123.470 24.803 117.380 1.00210.15 A N -ATOM 12813 N ASN B1994 -119.781 30.058 120.132 1.00201.22 A N -ATOM 12814 CA ASN B1994 -118.409 30.548 119.984 1.00204.42 A C -ATOM 12815 C ASN B1994 -118.396 31.768 119.062 1.00205.60 A C -ATOM 12816 O ASN B1994 -117.891 31.746 117.937 1.00203.00 A O -ATOM 12817 CB ASN B1994 -117.499 29.444 119.465 1.00202.65 A C -ATOM 12818 CG ASN B1994 -116.670 28.809 120.563 1.00203.06 A C -ATOM 12819 ND2 ASN B1994 -116.164 27.610 120.302 1.00201.93 A N -ATOM 12820 OD1 ASN B1994 -116.480 29.392 121.630 1.00201.66 A O -ATOM 12821 N ALA B1995 -118.972 32.858 119.569 1.00205.23 A N -ATOM 12822 CA ALA B1995 -118.952 34.136 118.874 1.00203.82 A C -ATOM 12823 C ALA B1995 -118.584 35.309 119.768 1.00202.33 A C -ATOM 12824 O ALA B1995 -118.292 36.389 119.242 1.00201.47 A O -ATOM 12825 CB ALA B1995 -120.309 34.416 118.211 1.00202.49 A C -ATOM 12826 N LEU B1996 -118.592 35.142 121.090 1.00198.80 A N -ATOM 12827 CA LEU B1996 -118.085 36.157 122.003 1.00198.15 A C -ATOM 12828 C LEU B1996 -116.637 35.918 122.404 1.00198.34 A C -ATOM 12829 O LEU B1996 -115.894 36.883 122.608 1.00197.90 A O -ATOM 12830 CB LEU B1996 -118.963 36.230 123.260 1.00198.33 A C -ATOM 12831 CG LEU B1996 -119.146 34.967 124.108 1.00200.49 A C -ATOM 12832 CD1 LEU B1996 -118.170 34.937 125.277 1.00197.11 A C -ATOM 12833 CD2 LEU B1996 -120.581 34.858 124.602 1.00196.64 A C -ATOM 12834 N LEU B1997 -116.224 34.657 122.515 1.00198.48 A N -ATOM 12835 CA LEU B1997 -114.830 34.303 122.740 1.00200.15 A C -ATOM 12836 C LEU B1997 -114.639 32.853 122.324 1.00196.94 A C -ATOM 12837 O LEU B1997 -115.531 32.024 122.519 1.00193.62 A O -ATOM 12838 CB LEU B1997 -114.414 34.506 124.202 1.00204.30 A C -ATOM 12839 CG LEU B1997 -112.901 34.495 124.434 1.00198.50 A C -ATOM 12840 CD1 LEU B1997 -112.227 35.581 123.609 1.00184.10 A C -ATOM 12841 CD2 LEU B1997 -112.570 34.657 125.908 1.00196.18 A C -ATOM 12842 N GLN B1998 -113.473 32.555 121.754 1.00201.19 A N -ATOM 12843 CA GLN B1998 -113.214 31.268 121.128 1.00208.22 A C -ATOM 12844 C GLN B1998 -111.884 30.718 121.623 1.00213.67 A C -ATOM 12845 O GLN B1998 -110.907 31.462 121.759 1.00215.24 A O -ATOM 12846 CB GLN B1998 -113.195 31.413 119.594 1.00205.41 A C -ATOM 12847 CG GLN B1998 -113.562 30.161 118.807 1.00202.64 A C -ATOM 12848 CD GLN B1998 -112.646 28.993 119.085 1.00206.82 A C -ATOM 12849 NE2 GLN B1998 -111.394 29.100 118.655 1.00210.52 A N -ATOM 12850 OE1 GLN B1998 -113.058 28.005 119.687 1.00206.45 A O -ATOM 12851 N LEU B1999 -111.852 29.417 121.900 1.00214.15 A N -ATOM 12852 CA LEU B1999 -110.601 28.725 122.195 1.00214.82 A C -ATOM 12853 C LEU B1999 -110.410 27.456 121.376 1.00214.93 A C -ATOM 12854 O LEU B1999 -109.309 27.220 120.873 1.00213.71 A O -ATOM 12855 CB LEU B1999 -110.502 28.387 123.693 1.00210.51 A C -ATOM 12856 CG LEU B1999 -109.462 29.186 124.483 1.00206.14 A C -ATOM 12857 CD1 LEU B1999 -109.066 28.446 125.753 1.00200.57 A C -ATOM 12858 CD2 LEU B1999 -108.237 29.483 123.628 1.00205.68 A C -ATOM 12859 N THR B2000 -111.448 26.634 121.230 1.00213.59 A N -ATOM 12860 CA THR B2000 -111.355 25.393 120.472 1.00210.44 A C -ATOM 12861 C THR B2000 -112.671 25.127 119.755 1.00203.69 A C -ATOM 12862 O THR B2000 -113.748 25.268 120.342 1.00199.24 A O -ATOM 12863 CB THR B2000 -110.998 24.200 121.374 1.00207.68 A C -ATOM 12864 CG2 THR B2000 -111.855 24.197 122.631 1.00200.30 A C -ATOM 12865 OG1 THR B2000 -111.197 22.976 120.655 1.00203.49 A O -ATOM 12866 N ASP B2001 -112.576 24.752 118.480 1.00202.86 A N -ATOM 12867 CA ASP B2001 -113.750 24.481 117.660 1.00200.58 A C -ATOM 12868 C ASP B2001 -114.041 22.995 117.502 1.00199.83 A C -ATOM 12869 O ASP B2001 -115.201 22.619 117.307 1.00198.04 A O -ATOM 12870 CB ASP B2001 -113.582 25.108 116.271 1.00197.03 A C -ATOM 12871 CG ASP B2001 -114.873 25.118 115.472 1.00198.63 A C -ATOM 12872 OD1 ASP B2001 -115.956 25.018 116.084 1.00201.49 A O -ATOM 12873 OD2 ASP B2001 -114.803 25.222 114.229 1.00197.05 A O -ATOM 12874 N SER B2002 -113.020 22.143 117.583 1.00200.20 A N -ATOM 12875 CA SER B2002 -113.217 20.707 117.448 1.00197.76 A C -ATOM 12876 C SER B2002 -113.676 20.044 118.739 1.00199.40 A C -ATOM 12877 O SER B2002 -114.024 18.859 118.715 1.00201.06 A O -ATOM 12878 CB SER B2002 -111.925 20.041 116.965 1.00192.24 A C -ATOM 12879 OG SER B2002 -112.075 18.634 116.888 1.00186.12 A O -ATOM 12880 N GLN B2003 -113.690 20.771 119.857 1.00199.00 A N -ATOM 12881 CA GLN B2003 -114.054 20.206 121.151 1.00196.43 A C -ATOM 12882 C GLN B2003 -115.273 20.898 121.754 1.00195.17 A C -ATOM 12883 O GLN B2003 -115.447 20.905 122.974 1.00192.44 A O -ATOM 12884 CB GLN B2003 -112.871 20.266 122.117 1.00194.15 A C -ATOM 12885 CG GLN B2003 -111.760 19.282 121.788 1.00191.25 A C -ATOM 12886 CD GLN B2003 -110.587 19.386 122.742 1.00188.38 A C -ATOM 12887 NE2 GLN B2003 -109.663 18.436 122.648 1.00184.34 A N -ATOM 12888 OE1 GLN B2003 -110.511 20.307 123.554 1.00191.21 A O -ATOM 12889 N ILE B2004 -116.127 21.484 120.915 1.00196.87 A N -ATOM 12890 CA ILE B2004 -117.385 22.046 121.393 1.00194.68 A C -ATOM 12891 C ILE B2004 -118.481 21.005 121.208 1.00193.11 A C -ATOM 12892 O ILE B2004 -119.668 21.292 121.397 1.00189.43 A O -ATOM 12893 CB ILE B2004 -117.744 23.363 120.680 1.00197.54 A C -ATOM 12894 CG1 ILE B2004 -117.725 23.183 119.162 1.00196.67 A C -ATOM 12895 CG2 ILE B2004 -116.801 24.472 121.114 1.00194.33 A C -ATOM 12896 CD1 ILE B2004 -118.134 24.428 118.402 1.00191.70 A C -ATOM 12897 N ALA B2005 -118.088 19.792 120.823 1.00194.61 A N -ATOM 12898 CA ALA B2005 -119.013 18.669 120.808 1.00189.41 A C -ATOM 12899 C ALA B2005 -119.184 18.043 122.183 1.00182.84 A C -ATOM 12900 O ALA B2005 -120.051 17.178 122.351 1.00182.08 A O -ATOM 12901 CB ALA B2005 -118.542 17.609 119.809 1.00189.67 A C -ATOM 12902 N ASP B2006 -118.383 18.460 123.164 1.00181.08 A N -ATOM 12903 CA ASP B2006 -118.492 17.969 124.531 1.00180.19 A C -ATOM 12904 C ASP B2006 -119.343 18.890 125.397 1.00180.36 A C -ATOM 12905 O ASP B2006 -120.065 18.416 126.281 1.00176.03 A O -ATOM 12906 CB ASP B2006 -117.099 17.808 125.145 1.00183.06 A C -ATOM 12907 CG ASP B2006 -116.183 16.949 124.296 1.00185.01 A C -ATOM 12908 OD1 ASP B2006 -116.677 15.991 123.667 1.00185.37 A O -ATOM 12909 OD2 ASP B2006 -114.970 17.236 124.255 1.00183.45 A O -ATOM 12910 N VAL B2007 -119.262 20.204 125.169 1.00182.91 A N -ATOM 12911 CA VAL B2007 -120.111 21.135 125.905 1.00175.67 A C -ATOM 12912 C VAL B2007 -121.575 20.912 125.546 1.00172.78 A C -ATOM 12913 O VAL B2007 -122.462 21.023 126.400 1.00172.83 A O -ATOM 12914 CB VAL B2007 -119.667 22.589 125.646 1.00176.24 A C -ATOM 12915 CG1 VAL B2007 -119.517 22.851 124.162 1.00181.39 A C -ATOM 12916 CG2 VAL B2007 -120.654 23.573 126.256 1.00169.18 A C -ATOM 12917 N ALA B2008 -121.849 20.569 124.284 1.00178.69 A N -ATOM 12918 CA ALA B2008 -123.212 20.257 123.873 1.00181.79 A C -ATOM 12919 C ALA B2008 -123.747 19.003 124.551 1.00179.85 A C -ATOM 12920 O ALA B2008 -124.965 18.799 124.576 1.00178.40 A O -ATOM 12921 CB ALA B2008 -123.280 20.098 122.354 1.00179.00 A C -ATOM 12922 N ARG B2009 -122.868 18.161 125.099 1.00175.74 A N -ATOM 12923 CA ARG B2009 -123.322 16.965 125.798 1.00173.74 A C -ATOM 12924 C ARG B2009 -123.777 17.291 127.216 1.00173.32 A C -ATOM 12925 O ARG B2009 -124.877 16.907 127.622 1.00175.88 A O -ATOM 12926 CB ARG B2009 -122.215 15.908 125.810 1.00171.12 A C -ATOM 12927 CG ARG B2009 -122.457 14.726 126.749 1.00170.48 A C -ATOM 12928 CD ARG B2009 -123.794 14.020 126.509 1.00176.73 A C -ATOM 12929 NE ARG B2009 -124.105 13.841 125.093 1.00185.19 A N -ATOM 12930 CZ ARG B2009 -125.170 14.361 124.491 1.00178.00 A C -ATOM 12931 NH1 ARG B2009 -126.035 15.091 125.183 1.00176.89 A N -ATOM 12932 NH2 ARG B2009 -125.375 14.147 123.199 1.00169.09 A N -ATOM 12933 N PHE B2010 -122.951 17.999 127.985 1.00175.09 A N -ATOM 12934 CA PHE B2010 -123.345 18.345 129.344 1.00176.36 A C -ATOM 12935 C PHE B2010 -124.356 19.484 129.394 1.00176.39 A C -ATOM 12936 O PHE B2010 -124.891 19.765 130.472 1.00174.71 A O -ATOM 12937 CB PHE B2010 -122.108 18.688 130.186 1.00174.56 A C -ATOM 12938 CG PHE B2010 -121.820 20.161 130.293 1.00172.49 A C -ATOM 12939 CD1 PHE B2010 -121.136 20.820 129.288 1.00177.50 A C -ATOM 12940 CD2 PHE B2010 -122.210 20.880 131.413 1.00166.52 A C -ATOM 12941 CE1 PHE B2010 -120.862 22.171 129.389 1.00175.93 A C -ATOM 12942 CE2 PHE B2010 -121.942 22.231 131.515 1.00165.34 A C -ATOM 12943 CZ PHE B2010 -121.264 22.876 130.503 1.00168.11 A C -ATOM 12944 N CYS B2011 -124.643 20.130 128.262 1.00175.45 A N -ATOM 12945 CA CYS B2011 -125.639 21.197 128.253 1.00175.16 A C -ATOM 12946 C CYS B2011 -127.050 20.636 128.391 1.00174.23 A C -ATOM 12947 O CYS B2011 -127.808 21.049 129.276 1.00175.18 A O -ATOM 12948 CB CYS B2011 -125.510 22.031 126.979 1.00175.95 A C -ATOM 12949 SG CYS B2011 -124.371 23.430 127.120 1.00172.23 A S -ATOM 12950 N ASN B2012 -127.424 19.693 127.524 1.00173.97 A N -ATOM 12951 CA ASN B2012 -128.750 19.095 127.614 1.00178.26 A C -ATOM 12952 C ASN B2012 -128.845 18.017 128.687 1.00181.67 A C -ATOM 12953 O ASN B2012 -129.948 17.524 128.947 1.00185.74 A O -ATOM 12954 CB ASN B2012 -129.177 18.525 126.256 1.00177.59 A C -ATOM 12955 CG ASN B2012 -128.064 17.776 125.556 1.00176.32 A C -ATOM 12956 ND2 ASN B2012 -128.173 17.654 124.238 1.00176.45 A N -ATOM 12957 OD1 ASN B2012 -127.117 17.315 126.187 1.00177.72 A O -ATOM 12958 N ARG B2013 -127.726 17.637 129.311 1.00178.24 A N -ATOM 12959 CA ARG B2013 -127.803 16.827 130.522 1.00174.91 A C -ATOM 12960 C ARG B2013 -128.034 17.693 131.753 1.00168.36 A C -ATOM 12961 O ARG B2013 -128.689 17.249 132.702 1.00161.80 A O -ATOM 12962 CB ARG B2013 -126.530 15.997 130.705 1.00172.38 A C -ATOM 12963 CG ARG B2013 -126.244 14.990 129.598 1.00170.77 A C -ATOM 12964 CD ARG B2013 -127.460 14.155 129.230 1.00174.14 A C -ATOM 12965 NE ARG B2013 -128.141 14.680 128.049 1.00174.91 A N -ATOM 12966 CZ ARG B2013 -129.008 13.989 127.317 1.00173.18 A C -ATOM 12967 NH1 ARG B2013 -129.301 12.736 127.638 1.00177.16 A N -ATOM 12968 NH2 ARG B2013 -129.579 14.548 126.259 1.00167.84 A N -ATOM 12969 N TYR B2014 -127.500 18.917 131.752 1.00168.61 A N -ATOM 12970 CA TYR B2014 -127.733 19.922 132.782 1.00170.33 A C -ATOM 12971 C TYR B2014 -129.225 20.229 132.839 1.00173.86 A C -ATOM 12972 O TYR B2014 -129.751 20.919 131.957 1.00174.55 A O -ATOM 12973 CB TYR B2014 -126.919 21.182 132.479 1.00167.02 A C -ATOM 12974 CG TYR B2014 -126.981 22.266 133.533 1.00166.79 A C -ATOM 12975 CD1 TYR B2014 -126.089 22.278 134.597 1.00164.28 A C -ATOM 12976 CD2 TYR B2014 -127.914 23.291 133.448 1.00167.97 A C -ATOM 12977 CE1 TYR B2014 -126.135 23.273 135.556 1.00161.80 A C -ATOM 12978 CE2 TYR B2014 -127.968 24.289 134.402 1.00166.72 A C -ATOM 12979 CZ TYR B2014 -127.076 24.276 135.453 1.00161.75 A C -ATOM 12980 OH TYR B2014 -127.127 25.268 136.405 1.00155.77 A O -ATOM 12981 N PRO B2015 -129.938 19.741 133.855 1.00174.86 A N -ATOM 12982 CA PRO B2015 -131.406 19.785 133.815 1.00179.00 A C -ATOM 12983 C PRO B2015 -131.947 21.136 134.266 1.00184.44 A C -ATOM 12984 O PRO B2015 -131.534 21.677 135.294 1.00182.88 A O -ATOM 12985 CB PRO B2015 -131.814 18.670 134.783 1.00178.73 A C -ATOM 12986 CG PRO B2015 -130.706 18.655 135.795 1.00171.03 A C -ATOM 12987 CD PRO B2015 -129.440 19.097 135.085 1.00170.55 A C -ATOM 12988 N ASN B2016 -132.875 21.678 133.482 1.00186.70 A N -ATOM 12989 CA ASN B2016 -133.645 22.833 133.905 1.00187.54 A C -ATOM 12990 C ASN B2016 -134.764 22.385 134.844 1.00183.58 A C -ATOM 12991 O ASN B2016 -135.078 21.197 134.955 1.00179.54 A O -ATOM 12992 CB ASN B2016 -134.209 23.576 132.693 1.00185.95 A C -ATOM 12993 CG ASN B2016 -134.792 24.930 133.055 1.00183.96 A C -ATOM 12994 ND2 ASN B2016 -133.931 25.935 133.169 1.00182.56 A N -ATOM 12995 OD1 ASN B2016 -136.002 25.071 133.232 1.00176.61 A O -ATOM 12996 N ILE B2017 -135.360 23.348 135.544 1.00182.18 A N -ATOM 12997 CA ILE B2017 -136.398 23.065 136.526 1.00181.23 A C -ATOM 12998 C ILE B2017 -137.718 23.669 136.067 1.00184.39 A C -ATOM 12999 O ILE B2017 -137.748 24.734 135.441 1.00186.80 A O -ATOM 13000 CB ILE B2017 -135.986 23.540 137.943 1.00172.63 A C -ATOM 13001 CG1 ILE B2017 -135.446 24.986 137.994 1.00170.69 A C -ATOM 13002 CG2 ILE B2017 -134.956 22.590 138.528 1.00165.61 A C -ATOM 13003 CD1 ILE B2017 -136.461 26.119 137.954 1.00169.13 A C -ATOM 13004 N GLU B2018 -138.804 22.937 136.318 1.00184.54 A N -ATOM 13005 CA GLU B2018 -140.172 23.430 136.131 1.00185.71 A C -ATOM 13006 C GLU B2018 -140.972 22.872 137.305 1.00181.03 A C -ATOM 13007 O GLU B2018 -141.539 21.778 137.229 1.00176.27 A O -ATOM 13008 CB GLU B2018 -140.767 23.025 134.787 1.00184.15 A C -ATOM 13009 CG GLU B2018 -140.346 23.918 133.628 1.00186.74 A C -ATOM 13010 CD GLU B2018 -141.186 23.695 132.387 1.00189.45 A C -ATOM 13011 OE1 GLU B2018 -141.930 22.694 132.348 1.00184.69 A O -ATOM 13012 OE2 GLU B2018 -141.105 24.521 131.452 1.00189.97 A O -ATOM 13013 N LEU B2019 -141.003 23.631 138.395 1.00176.50 A N -ATOM 13014 CA LEU B2019 -141.543 23.167 139.661 1.00175.27 A C -ATOM 13015 C LEU B2019 -142.632 24.115 140.143 1.00177.95 A C -ATOM 13016 O LEU B2019 -142.562 25.330 139.930 1.00178.53 A O -ATOM 13017 CB LEU B2019 -140.433 23.061 140.712 1.00170.25 A C -ATOM 13018 CG LEU B2019 -140.439 21.847 141.636 1.00163.52 A C -ATOM 13019 CD1 LEU B2019 -140.121 20.578 140.860 1.00162.06 A C -ATOM 13020 CD2 LEU B2019 -139.453 22.045 142.778 1.00155.84 A C -ATOM 13021 N SER B2020 -143.646 23.544 140.798 1.00177.93 A N -ATOM 13022 CA SER B2020 -144.769 24.330 141.309 1.00178.21 A C -ATOM 13023 C SER B2020 -145.471 23.490 142.377 1.00177.37 A C -ATOM 13024 O SER B2020 -146.323 22.659 142.049 1.00176.29 A O -ATOM 13025 CB SER B2020 -145.721 24.723 140.190 1.00179.09 A C -ATOM 13026 OG SER B2020 -146.275 23.578 139.566 1.00185.11 A O -ATOM 13027 N TYR B2021 -145.108 23.721 143.636 1.00172.89 A N -ATOM 13028 CA TYR B2021 -145.685 22.988 144.755 1.00170.40 A C -ATOM 13029 C TYR B2021 -147.205 23.125 144.774 1.00179.09 A C -ATOM 13030 O TYR B2021 -147.780 24.087 144.256 1.00180.52 A O -ATOM 13031 CB TYR B2021 -145.102 23.494 146.074 1.00165.98 A C -ATOM 13032 CG TYR B2021 -145.162 24.997 146.210 1.00161.31 A C -ATOM 13033 CD1 TYR B2021 -144.114 25.795 145.771 1.00161.54 A C -ATOM 13034 CD2 TYR B2021 -146.273 25.621 146.761 1.00163.61 A C -ATOM 13035 CE1 TYR B2021 -144.167 27.169 145.884 1.00159.86 A C -ATOM 13036 CE2 TYR B2021 -146.335 26.994 146.878 1.00165.05 A C -ATOM 13037 CZ TYR B2021 -145.278 27.764 146.439 1.00163.40 A C -ATOM 13038 OH TYR B2021 -145.330 29.134 146.552 1.00168.43 A O -ATOM 13039 N GLU B2022 -147.858 22.143 145.393 1.00180.13 A N -ATOM 13040 CA GLU B2022 -149.313 22.101 145.483 1.00176.42 A C -ATOM 13041 C GLU B2022 -149.714 21.939 146.941 1.00176.07 A C -ATOM 13042 O GLU B2022 -149.382 20.929 147.570 1.00170.91 A O -ATOM 13043 CB GLU B2022 -149.887 20.959 144.639 1.00173.36 A C -ATOM 13044 CG GLU B2022 -149.522 21.026 143.163 1.00177.77 A C -ATOM 13045 CD GLU B2022 -150.116 22.235 142.464 1.00182.33 A C -ATOM 13046 OE1 GLU B2022 -149.547 22.667 141.439 1.00181.67 A O -ATOM 13047 OE2 GLU B2022 -151.153 22.749 142.933 1.00184.10 A O -ATOM 13048 N VAL B2023 -150.424 22.931 147.473 1.00178.01 A N -ATOM 13049 CA VAL B2023 -150.955 22.887 148.831 1.00180.16 A C -ATOM 13050 C VAL B2023 -152.391 23.387 148.796 1.00191.43 A C -ATOM 13051 O VAL B2023 -152.684 24.407 148.163 1.00193.78 A O -ATOM 13052 CB VAL B2023 -150.113 23.724 149.814 1.00175.42 A C -ATOM 13053 CG1 VAL B2023 -148.858 22.968 150.213 1.00175.10 A C -ATOM 13054 CG2 VAL B2023 -149.752 25.068 149.200 1.00173.04 A C -ATOM 13055 N VAL B2024 -153.286 22.668 149.466 1.00192.87 A N -ATOM 13056 CA VAL B2024 -154.694 23.036 149.528 1.00189.74 A C -ATOM 13057 C VAL B2024 -155.005 23.510 150.940 1.00184.53 A C -ATOM 13058 O VAL B2024 -154.375 23.085 151.915 1.00185.34 A O -ATOM 13059 CB VAL B2024 -155.611 21.864 149.119 1.00187.33 A C -ATOM 13060 CG1 VAL B2024 -156.974 22.381 148.691 1.00181.58 A C -ATOM 13061 CG2 VAL B2024 -154.970 21.050 148.005 1.00185.19 A C -ATOM 13062 N ASP B2025 -155.985 24.406 151.046 1.00184.92 A N -ATOM 13063 CA ASP B2025 -156.341 25.012 152.322 1.00190.66 A C -ATOM 13064 C ASP B2025 -157.465 24.280 153.044 1.00189.32 A C -ATOM 13065 O ASP B2025 -157.716 24.570 154.218 1.00181.61 A O -ATOM 13066 CB ASP B2025 -156.742 26.477 152.110 1.00193.59 A C -ATOM 13067 CG ASP B2025 -156.627 27.303 153.377 1.00191.61 A C -ATOM 13068 OD1 ASP B2025 -155.982 26.835 154.338 1.00182.12 A O -ATOM 13069 OD2 ASP B2025 -157.185 28.421 153.412 1.00190.35 A O -ATOM 13070 N LYS B2026 -158.141 23.340 152.383 1.00189.02 A N -ATOM 13071 CA LYS B2026 -159.282 22.658 152.979 1.00182.57 A C -ATOM 13072 C LYS B2026 -158.948 21.286 153.543 1.00179.55 A C -ATOM 13073 O LYS B2026 -159.562 20.873 154.532 1.00173.93 A O -ATOM 13074 CB LYS B2026 -160.415 22.524 151.953 1.00181.75 A C -ATOM 13075 CG LYS B2026 -159.990 22.019 150.580 1.00177.76 A C -ATOM 13076 CD LYS B2026 -160.111 20.506 150.463 1.00172.45 A C -ATOM 13077 CE LYS B2026 -159.739 20.027 149.069 1.00164.94 A C -ATOM 13078 NZ LYS B2026 -159.770 18.542 148.961 1.00154.66 A N -ATOM 13079 N ASP B2027 -157.993 20.568 152.946 1.00182.53 A N -ATOM 13080 CA ASP B2027 -157.632 19.250 153.455 1.00183.71 A C -ATOM 13081 C ASP B2027 -156.918 19.325 154.797 1.00179.22 A C -ATOM 13082 O ASP B2027 -156.845 18.314 155.504 1.00168.64 A O -ATOM 13083 CB ASP B2027 -156.763 18.511 152.435 1.00183.01 A C -ATOM 13084 CG ASP B2027 -155.716 19.406 151.804 1.00180.78 A C -ATOM 13085 OD1 ASP B2027 -155.639 20.591 152.188 1.00182.21 A O -ATOM 13086 OD2 ASP B2027 -154.972 18.925 150.923 1.00169.93 A O -ATOM 13087 N SER B2028 -156.394 20.493 155.163 1.00179.35 A N -ATOM 13088 CA SER B2028 -155.759 20.680 156.461 1.00179.47 A C -ATOM 13089 C SER B2028 -155.827 22.155 156.823 1.00180.62 A C -ATOM 13090 O SER B2028 -155.517 23.013 155.990 1.00182.86 A O -ATOM 13091 CB SER B2028 -154.305 20.197 156.447 1.00173.72 A C -ATOM 13092 OG SER B2028 -153.718 20.324 157.730 1.00163.65 A O -ATOM 13093 N ILE B2029 -156.232 22.444 158.059 1.00174.22 A N -ATOM 13094 CA ILE B2029 -156.364 23.818 158.527 1.00170.24 A C -ATOM 13095 C ILE B2029 -156.280 23.801 160.045 1.00168.73 A C -ATOM 13096 O ILE B2029 -156.629 22.806 160.688 1.00170.97 A O -ATOM 13097 CB ILE B2029 -157.685 24.457 158.025 1.00169.03 A C -ATOM 13098 CG1 ILE B2029 -157.697 25.965 158.283 1.00164.52 A C -ATOM 13099 CG2 ILE B2029 -158.884 23.794 158.680 1.00162.74 A C -ATOM 13100 CD1 ILE B2029 -156.600 26.717 157.567 1.00165.12 A C -ATOM 13101 N ARG B2030 -155.794 24.905 160.617 1.00166.82 A N -ATOM 13102 CA ARG B2030 -155.698 25.078 162.067 1.00163.05 A C -ATOM 13103 C ARG B2030 -154.842 23.994 162.718 1.00165.82 A C -ATOM 13104 O ARG B2030 -155.106 23.579 163.850 1.00163.04 A O -ATOM 13105 CB ARG B2030 -157.086 25.126 162.713 1.00156.78 A C -ATOM 13106 CG ARG B2030 -157.543 26.524 163.090 1.00150.05 A C -ATOM 13107 CD ARG B2030 -156.825 27.007 164.337 1.00149.75 A C -ATOM 13108 NE ARG B2030 -157.172 26.202 165.504 1.00148.20 A N -ATOM 13109 CZ ARG B2030 -156.463 26.168 166.626 1.00148.35 A C -ATOM 13110 NH1 ARG B2030 -155.358 26.893 166.738 1.00150.22 A N -ATOM 13111 NH2 ARG B2030 -156.855 25.405 167.637 1.00143.19 A N -ATOM 13112 N SER B2031 -153.819 23.535 162.006 1.00170.50 A N -ATOM 13113 CA SER B2031 -152.842 22.545 162.501 1.00166.32 A C -ATOM 13114 C SER B2031 -153.601 21.258 162.838 1.00163.68 A C -ATOM 13115 O SER B2031 -154.519 20.869 162.099 1.00169.28 A O -ATOM 13116 CB SER B2031 -152.048 23.132 163.647 1.00163.56 A C -ATOM 13117 OG SER B2031 -152.832 23.226 164.824 1.00153.86 A O -ATOM 13118 N GLY B2032 -153.247 20.580 163.927 1.00156.53 A N -ATOM 13119 CA GLY B2032 -153.905 19.346 164.304 1.00165.01 A C -ATOM 13120 C GLY B2032 -153.517 18.175 163.427 1.00160.64 A C -ATOM 13121 O GLY B2032 -152.593 17.423 163.753 1.00141.96 A O -ATOM 13122 N GLY B2033 -154.216 18.014 162.304 1.00166.77 A N -ATOM 13123 CA GLY B2033 -153.969 16.907 161.414 1.00159.15 A C -ATOM 13124 C GLY B2033 -152.742 17.118 160.555 1.00150.17 A C -ATOM 13125 O GLY B2033 -152.062 18.152 160.611 1.00151.66 A O -ATOM 13126 N PRO B2034 -152.439 16.114 159.737 1.00146.07 A N -ATOM 13127 CA PRO B2034 -151.265 16.199 158.863 1.00159.44 A C -ATOM 13128 C PRO B2034 -151.474 17.193 157.731 1.00157.60 A C -ATOM 13129 O PRO B2034 -152.596 17.582 157.397 1.00151.28 A O -ATOM 13130 CB PRO B2034 -151.117 14.771 158.321 1.00161.45 A C -ATOM 13131 CG PRO B2034 -151.959 13.911 159.225 1.00151.44 A C -ATOM 13132 CD PRO B2034 -153.079 14.790 159.675 1.00142.97 A C -ATOM 13133 N VAL B2035 -150.356 17.605 157.137 1.00158.79 A N -ATOM 13134 CA VAL B2035 -150.341 18.505 155.989 1.00152.42 A C -ATOM 13135 C VAL B2035 -149.536 17.833 154.886 1.00153.07 A C -ATOM 13136 O VAL B2035 -148.361 17.505 155.086 1.00158.70 A O -ATOM 13137 CB VAL B2035 -149.742 19.879 156.333 1.00145.60 A C -ATOM 13138 CG1 VAL B2035 -149.796 20.800 155.123 1.00143.03 A C -ATOM 13139 CG2 VAL B2035 -150.470 20.499 157.516 1.00155.20 A C -ATOM 13140 N VAL B2036 -150.160 17.633 153.728 1.00149.77 A N -ATOM 13141 CA VAL B2036 -149.553 16.914 152.613 1.00150.81 A C -ATOM 13142 C VAL B2036 -149.231 17.900 151.498 1.00154.98 A C -ATOM 13143 O VAL B2036 -150.044 18.772 151.168 1.00156.95 A O -ATOM 13144 CB VAL B2036 -150.472 15.780 152.112 1.00149.71 A C -ATOM 13145 CG1 VAL B2036 -151.869 16.308 151.811 1.00161.70 A C -ATOM 13146 CG2 VAL B2036 -149.872 15.098 150.892 1.00141.28 A C -ATOM 13147 N VAL B2037 -148.032 17.771 150.930 1.00159.34 A N -ATOM 13148 CA VAL B2037 -147.575 18.606 149.826 1.00155.75 A C -ATOM 13149 C VAL B2037 -147.081 17.700 148.707 1.00155.94 A C -ATOM 13150 O VAL B2037 -146.409 16.695 148.962 1.00155.44 A O -ATOM 13151 CB VAL B2037 -146.459 19.580 150.263 1.00150.34 A C -ATOM 13152 CG1 VAL B2037 -146.190 20.610 149.174 1.00147.03 A C -ATOM 13153 CG2 VAL B2037 -146.816 20.261 151.578 1.00151.42 A C -ATOM 13154 N LEU B2038 -147.415 18.056 147.469 1.00164.29 A N -ATOM 13155 CA LEU B2038 -146.979 17.321 146.289 1.00168.80 A C -ATOM 13156 C LEU B2038 -146.184 18.242 145.374 1.00167.39 A C -ATOM 13157 O LEU B2038 -146.508 19.425 145.233 1.00169.91 A O -ATOM 13158 CB LEU B2038 -148.169 16.724 145.528 1.00166.28 A C -ATOM 13159 CG LEU B2038 -148.568 15.289 145.884 1.00157.72 A C -ATOM 13160 CD1 LEU B2038 -149.089 15.196 147.310 1.00145.28 A C -ATOM 13161 CD2 LEU B2038 -149.596 14.755 144.898 1.00153.56 A C -ATOM 13162 N VAL B2039 -145.141 17.691 144.753 1.00161.21 A N -ATOM 13163 CA VAL B2039 -144.232 18.448 143.906 1.00166.78 A C -ATOM 13164 C VAL B2039 -144.203 17.796 142.522 1.00171.44 A C -ATOM 13165 O VAL B2039 -144.705 16.690 142.321 1.00170.71 A O -ATOM 13166 CB VAL B2039 -142.817 18.542 144.520 1.00167.50 A C -ATOM 13167 CG1 VAL B2039 -142.044 19.705 143.936 1.00164.20 A C -ATOM 13168 CG2 VAL B2039 -142.907 18.701 146.029 1.00160.80 A C -ATOM 13169 N GLN B2040 -143.611 18.505 141.562 1.00177.24 A N -ATOM 13170 CA GLN B2040 -143.621 18.076 140.170 1.00176.82 A C -ATOM 13171 C GLN B2040 -142.741 16.843 139.969 1.00175.00 A C -ATOM 13172 O GLN B2040 -141.980 16.428 140.848 1.00178.87 A O -ATOM 13173 CB GLN B2040 -143.157 19.208 139.254 1.00177.45 A C -ATOM 13174 CG GLN B2040 -144.254 20.188 138.873 1.00176.36 A C -ATOM 13175 CD GLN B2040 -144.904 20.827 140.081 1.00173.30 A C -ATOM 13176 NE2 GLN B2040 -146.192 21.131 139.971 1.00173.33 A N -ATOM 13177 OE1 GLN B2040 -144.256 21.043 141.105 1.00174.11 A O -ATOM 13178 N LEU B2041 -142.857 16.256 138.774 1.00173.82 A N -ATOM 13179 CA LEU B2041 -142.201 14.989 138.461 1.00174.00 A C -ATOM 13180 C LEU B2041 -141.600 14.917 137.063 1.00175.47 A C -ATOM 13181 O LEU B2041 -140.581 14.241 136.893 1.00176.71 A O -ATOM 13182 CB LEU B2041 -143.193 13.829 138.631 1.00172.86 A C -ATOM 13183 CG LEU B2041 -143.901 13.734 139.985 1.00171.20 A C -ATOM 13184 CD1 LEU B2041 -145.227 13.006 139.861 1.00176.61 A C -ATOM 13185 CD2 LEU B2041 -143.005 13.057 141.008 1.00170.93 A C -ATOM 13186 N GLU B2042 -142.177 15.575 136.061 1.00181.82 A N -ATOM 13187 CA GLU B2042 -141.720 15.477 134.681 1.00183.70 A C -ATOM 13188 C GLU B2042 -140.856 16.679 134.322 1.00184.10 A C -ATOM 13189 O GLU B2042 -141.110 17.798 134.778 1.00185.35 A O -ATOM 13190 CB GLU B2042 -142.915 15.379 133.727 1.00188.33 A C -ATOM 13191 CG GLU B2042 -142.622 15.777 132.286 1.00185.62 A C -ATOM 13192 CD GLU B2042 -143.777 15.484 131.349 1.00183.27 A C -ATOM 13193 OE1 GLU B2042 -143.520 15.191 130.163 1.00182.06 A O -ATOM 13194 OE2 GLU B2042 -144.940 15.547 131.798 1.00180.67 A O -ATOM 13195 N ARG B2043 -139.830 16.441 133.506 1.00182.46 A N -ATOM 13196 CA ARG B2043 -138.944 17.494 133.036 1.00183.44 A C -ATOM 13197 C ARG B2043 -138.841 17.433 131.516 1.00188.13 A C -ATOM 13198 O ARG B2043 -139.327 16.499 130.874 1.00191.62 A O -ATOM 13199 CB ARG B2043 -137.560 17.387 133.690 1.00183.71 A C -ATOM 13200 CG ARG B2043 -136.906 18.729 133.998 1.00187.12 A C -ATOM 13201 CD ARG B2043 -137.911 19.769 134.497 1.00187.34 A C -ATOM 13202 NE ARG B2043 -138.726 19.297 135.616 1.00190.87 A N -ATOM 13203 CZ ARG B2043 -138.366 19.371 136.893 1.00197.31 A C -ATOM 13204 NH1 ARG B2043 -137.196 19.897 137.226 1.00189.67 A N -ATOM 13205 NH2 ARG B2043 -139.178 18.917 137.838 1.00197.91 A N -ATOM 13206 N GLU B2044 -138.195 18.452 130.946 1.00190.44 A N -ATOM 13207 CA GLU B2044 -138.164 18.656 129.500 1.00190.35 A C -ATOM 13208 C GLU B2044 -137.512 17.502 128.747 1.00192.08 A C -ATOM 13209 O GLU B2044 -138.206 16.613 128.244 1.00194.02 A O -ATOM 13210 CB GLU B2044 -137.439 19.963 129.166 1.00187.14 A C -ATOM 13211 CG GLU B2044 -138.337 21.191 129.125 1.00185.94 A C -ATOM 13212 CD GLU B2044 -138.924 21.538 130.479 1.00187.42 A C -ATOM 13213 OE1 GLU B2044 -140.024 21.039 130.798 1.00189.21 A O -ATOM 13214 OE2 GLU B2044 -138.285 22.310 131.224 1.00189.52 A O -ATOM 13215 N GLU B2045 -136.184 17.514 128.654 1.00192.45 A N -ATOM 13216 CA GLU B2045 -135.480 16.551 127.818 1.00190.04 A C -ATOM 13217 C GLU B2045 -135.617 15.140 128.377 1.00191.55 A C -ATOM 13218 O GLU B2045 -135.314 14.890 129.548 1.00192.22 A O -ATOM 13219 CB GLU B2045 -134.003 16.925 127.703 1.00187.40 A C -ATOM 13220 CG GLU B2045 -133.726 18.178 126.888 1.00185.40 A C -ATOM 13221 CD GLU B2045 -133.675 19.431 127.740 1.00185.23 A C -ATOM 13222 OE1 GLU B2045 -134.144 19.386 128.897 1.00188.36 A O -ATOM 13223 OE2 GLU B2045 -133.162 20.461 127.254 1.00184.27 A O -ATOM 13224 N GLU B2046 -136.076 14.214 127.532 1.00193.02 A N -ATOM 13225 CA GLU B2046 -136.093 12.790 127.866 1.00193.01 A C -ATOM 13226 C GLU B2046 -134.647 12.306 127.913 1.00194.43 A C -ATOM 13227 O GLU B2046 -134.102 11.756 126.953 1.00194.19 A O -ATOM 13228 CB GLU B2046 -136.917 12.001 126.854 1.00191.09 A C -ATOM 13229 CG GLU B2046 -138.402 11.898 127.181 1.00197.90 A C -ATOM 13230 CD GLU B2046 -139.111 13.238 127.146 1.00196.76 A C -ATOM 13231 OE1 GLU B2046 -139.155 13.918 128.193 1.00195.72 A O -ATOM 13232 OE2 GLU B2046 -139.626 13.612 126.071 1.00194.08 A O -ATOM 13233 N VAL B2047 -134.014 12.522 129.061 1.00192.99 A N -ATOM 13234 CA VAL B2047 -132.586 12.280 129.226 1.00191.00 A C -ATOM 13235 C VAL B2047 -132.362 10.840 129.669 1.00192.55 A C -ATOM 13236 O VAL B2047 -132.973 10.373 130.638 1.00192.27 A O -ATOM 13237 CB VAL B2047 -131.977 13.267 130.236 1.00187.76 A C -ATOM 13238 CG1 VAL B2047 -130.618 12.777 130.713 1.00180.56 A C -ATOM 13239 CG2 VAL B2047 -131.860 14.650 129.616 1.00182.36 A C -ATOM 13240 N THR B2048 -131.487 10.137 128.955 1.00192.99 A N -ATOM 13241 CA THR B2048 -131.017 8.810 129.332 1.00191.76 A C -ATOM 13242 C THR B2048 -129.495 8.776 129.310 1.00186.33 A C -ATOM 13243 O THR B2048 -128.875 7.802 128.872 1.00180.96 A O -ATOM 13244 CB THR B2048 -131.604 7.735 128.420 1.00196.96 A C -ATOM 13245 CG2 THR B2048 -131.627 6.385 129.129 1.00191.96 A C -ATOM 13246 OG1 THR B2048 -132.947 8.089 128.068 1.00205.50 A O -ATOM 13247 N GLY B2049 -128.871 9.856 129.775 1.00184.19 A N -ATOM 13248 CA GLY B2049 -127.433 9.955 129.810 1.00176.95 A C -ATOM 13249 C GLY B2049 -126.908 10.104 131.223 1.00176.27 A C -ATOM 13250 O GLY B2049 -127.541 10.722 132.084 1.00174.36 A O -ATOM 13251 N PRO B2050 -125.736 9.533 131.488 1.00174.14 A N -ATOM 13252 CA PRO B2050 -125.168 9.596 132.839 1.00169.90 A C -ATOM 13253 C PRO B2050 -124.739 11.011 133.200 1.00167.21 A C -ATOM 13254 O PRO B2050 -124.674 11.916 132.365 1.00167.40 A O -ATOM 13255 CB PRO B2050 -123.963 8.651 132.769 1.00168.77 A C -ATOM 13256 CG PRO B2050 -124.182 7.819 131.537 1.00165.42 A C -ATOM 13257 CD PRO B2050 -124.922 8.703 130.586 1.00170.80 A C -ATOM 13258 N VAL B2051 -124.441 11.188 134.487 1.00165.87 A N -ATOM 13259 CA VAL B2051 -123.947 12.468 134.976 1.00164.33 A C -ATOM 13260 C VAL B2051 -122.509 12.664 134.520 1.00163.41 A C -ATOM 13261 O VAL B2051 -121.687 11.740 134.581 1.00165.76 A O -ATOM 13262 CB VAL B2051 -124.054 12.531 136.509 1.00162.88 A C -ATOM 13263 CG1 VAL B2051 -123.549 13.869 137.032 1.00162.86 A C -ATOM 13264 CG2 VAL B2051 -125.482 12.288 136.944 1.00158.22 A C -ATOM 13265 N ILE B2052 -122.197 13.872 134.052 1.00161.46 A N -ATOM 13266 CA ILE B2052 -120.825 14.181 133.674 1.00161.24 A C -ATOM 13267 C ILE B2052 -119.959 14.216 134.926 1.00157.17 A C -ATOM 13268 O ILE B2052 -120.290 14.878 135.919 1.00152.64 A O -ATOM 13269 CB ILE B2052 -120.760 15.497 132.881 1.00161.66 A C -ATOM 13270 CG1 ILE B2052 -121.248 16.688 133.712 1.00161.27 A C -ATOM 13271 CG2 ILE B2052 -121.568 15.380 131.597 1.00159.98 A C -ATOM 13272 CD1 ILE B2052 -120.138 17.609 134.180 1.00153.92 A C -ATOM 13273 N ALA B2053 -118.861 13.466 134.900 1.00154.59 A N -ATOM 13274 CA ALA B2053 -117.942 13.359 136.031 1.00155.90 A C -ATOM 13275 C ALA B2053 -116.518 13.530 135.523 1.00156.66 A C -ATOM 13276 O ALA B2053 -115.749 12.564 135.443 1.00156.18 A O -ATOM 13277 CB ALA B2053 -118.116 12.023 136.755 1.00158.66 A C -ATOM 13278 N PRO B2054 -116.131 14.759 135.166 1.00160.03 A N -ATOM 13279 CA PRO B2054 -114.763 14.960 134.664 1.00158.19 A C -ATOM 13280 C PRO B2054 -113.709 14.790 135.741 1.00158.96 A C -ATOM 13281 O PRO B2054 -112.625 14.264 135.463 1.00162.24 A O -ATOM 13282 CB PRO B2054 -114.804 16.392 134.116 1.00157.12 A C -ATOM 13283 CG PRO B2054 -115.856 17.068 134.930 1.00159.53 A C -ATOM 13284 CD PRO B2054 -116.893 16.019 135.232 1.00160.69 A C -ATOM 13285 N LEU B2055 -113.998 15.219 136.970 1.00151.75 A N -ATOM 13286 CA LEU B2055 -113.067 15.061 138.078 1.00153.41 A C -ATOM 13287 C LEU B2055 -113.471 13.958 139.045 1.00154.24 A C -ATOM 13288 O LEU B2055 -112.619 13.477 139.801 1.00153.42 A O -ATOM 13289 CB LEU B2055 -112.926 16.381 138.847 1.00153.96 A C -ATOM 13290 CG LEU B2055 -112.632 17.620 137.997 1.00147.20 A C -ATOM 13291 CD1 LEU B2055 -113.899 18.432 137.762 1.00146.98 A C -ATOM 13292 CD2 LEU B2055 -111.547 18.475 138.635 1.00147.58 A C -ATOM 13293 N PHE B2056 -114.734 13.550 139.039 1.00151.34 A N -ATOM 13294 CA PHE B2056 -115.176 12.445 139.878 1.00145.04 A C -ATOM 13295 C PHE B2056 -114.857 11.127 139.182 1.00146.55 A C -ATOM 13296 O PHE B2056 -115.374 10.876 138.088 1.00147.87 A O -ATOM 13297 CB PHE B2056 -116.670 12.550 140.153 1.00146.85 A C -ATOM 13298 CG PHE B2056 -117.100 11.905 141.441 1.00149.46 A C -ATOM 13299 CD1 PHE B2056 -117.329 10.542 141.507 1.00149.16 A C -ATOM 13300 CD2 PHE B2056 -117.280 12.665 142.584 1.00141.29 A C -ATOM 13301 CE1 PHE B2056 -117.727 9.949 142.690 1.00141.99 A C -ATOM 13302 CE2 PHE B2056 -117.678 12.076 143.768 1.00139.94 A C -ATOM 13303 CZ PHE B2056 -117.901 10.718 143.820 1.00140.71 A C -ATOM 13304 N PRO B2057 -114.022 10.264 139.770 1.00149.33 A N -ATOM 13305 CA PRO B2057 -113.637 9.021 139.085 1.00153.67 A C -ATOM 13306 C PRO B2057 -114.752 7.995 138.986 1.00151.20 A C -ATOM 13307 O PRO B2057 -114.548 6.946 138.364 1.00147.38 A O -ATOM 13308 CB PRO B2057 -112.485 8.496 139.952 1.00152.81 A C -ATOM 13309 CG PRO B2057 -112.790 9.017 141.314 1.00150.38 A C -ATOM 13310 CD PRO B2057 -113.411 10.374 141.105 1.00149.96 A C -ATOM 13311 N GLN B2058 -115.917 8.255 139.572 1.00150.87 A N -ATOM 13312 CA GLN B2058 -117.036 7.325 139.551 1.00154.03 A C -ATOM 13313 C GLN B2058 -118.193 7.934 138.775 1.00154.78 A C -ATOM 13314 O GLN B2058 -118.617 9.059 139.064 1.00157.24 A O -ATOM 13315 CB GLN B2058 -117.487 6.969 140.970 1.00153.10 A C -ATOM 13316 CG GLN B2058 -116.483 6.152 141.764 1.00152.69 A C -ATOM 13317 CD GLN B2058 -116.517 4.682 141.401 1.00158.12 A C -ATOM 13318 NE2 GLN B2058 -115.535 4.242 140.622 1.00162.08 A N -ATOM 13319 OE1 GLN B2058 -117.415 3.949 141.814 1.00151.65 A O -ATOM 13320 N LYS B2059 -118.687 7.195 137.784 1.00151.38 A N -ATOM 13321 CA LYS B2059 -119.950 7.533 137.145 1.00154.36 A C -ATOM 13322 C LYS B2059 -121.045 7.654 138.197 1.00156.74 A C -ATOM 13323 O LYS B2059 -121.087 6.889 139.164 1.00155.30 A O -ATOM 13324 CB LYS B2059 -120.324 6.473 136.099 1.00158.72 A C -ATOM 13325 CG LYS B2059 -120.650 5.080 136.654 1.00159.98 A C -ATOM 13326 CD LYS B2059 -119.409 4.348 137.156 1.00156.77 A C -ATOM 13327 CE LYS B2059 -119.766 3.058 137.861 1.00149.25 A C -ATOM 13328 NZ LYS B2059 -118.657 2.591 138.742 1.00139.21 A N -ATOM 13329 N ARG B2060 -121.926 8.633 138.016 1.00157.59 A N -ATOM 13330 CA ARG B2060 -122.917 8.966 139.027 1.00155.79 A C -ATOM 13331 C ARG B2060 -124.294 9.116 138.395 1.00159.18 A C -ATOM 13332 O ARG B2060 -124.447 9.174 137.172 1.00161.71 A O -ATOM 13333 CB ARG B2060 -122.544 10.255 139.771 1.00152.23 A C -ATOM 13334 CG ARG B2060 -121.331 10.133 140.676 1.00147.24 A C -ATOM 13335 CD ARG B2060 -121.261 11.317 141.620 1.00137.46 A C -ATOM 13336 NE ARG B2060 -122.525 11.499 142.328 1.00126.06 A N -ATOM 13337 CZ ARG B2060 -122.811 12.545 143.095 1.00126.27 A C -ATOM 13338 NH1 ARG B2060 -121.923 13.515 143.259 1.00126.68 A N -ATOM 13339 NH2 ARG B2060 -123.987 12.620 143.700 1.00134.48 A N -ATOM 13340 N GLU B2061 -125.301 9.178 139.263 1.00159.79 A N -ATOM 13341 CA GLU B2061 -126.678 9.441 138.880 1.00161.04 A C -ATOM 13342 C GLU B2061 -127.147 10.726 139.550 1.00164.05 A C -ATOM 13343 O GLU B2061 -126.650 11.106 140.615 1.00158.53 A O -ATOM 13344 CB GLU B2061 -127.601 8.281 139.274 1.00157.37 A C -ATOM 13345 CG GLU B2061 -127.673 8.035 140.774 1.00159.57 A C -ATOM 13346 CD GLU B2061 -128.867 7.191 141.173 1.00161.28 A C -ATOM 13347 OE1 GLU B2061 -129.547 6.655 140.273 1.00161.11 A O -ATOM 13348 OE2 GLU B2061 -129.126 7.066 142.388 1.00161.40 A O -ATOM 13349 N GLU B2062 -128.105 11.397 138.916 1.00163.89 A N -ATOM 13350 CA GLU B2062 -128.645 12.638 139.458 1.00158.12 A C -ATOM 13351 C GLU B2062 -129.584 12.323 140.616 1.00158.17 A C -ATOM 13352 O GLU B2062 -130.580 11.613 140.441 1.00157.82 A O -ATOM 13353 CB GLU B2062 -129.368 13.431 138.371 1.00160.12 A C -ATOM 13354 CG GLU B2062 -128.433 14.152 137.410 1.00162.58 A C -ATOM 13355 CD GLU B2062 -129.166 14.900 136.314 1.00171.03 A C -ATOM 13356 OE1 GLU B2062 -130.353 15.234 136.507 1.00172.23 A O -ATOM 13357 OE2 GLU B2062 -128.554 15.154 135.255 1.00172.27 A O -ATOM 13358 N GLY B2063 -129.259 12.840 141.798 1.00160.29 A N -ATOM 13359 CA GLY B2063 -130.107 12.680 142.962 1.00155.04 A C -ATOM 13360 C GLY B2063 -130.535 14.019 143.525 1.00152.09 A C -ATOM 13361 O GLY B2063 -129.713 14.930 143.662 1.00151.98 A O -ATOM 13362 N TRP B2064 -131.815 14.159 143.853 1.00148.78 A N -ATOM 13363 CA TRP B2064 -132.358 15.438 144.281 1.00148.22 A C -ATOM 13364 C TRP B2064 -133.123 15.279 145.586 1.00144.44 A C -ATOM 13365 O TRP B2064 -133.844 14.296 145.780 1.00141.35 A O -ATOM 13366 CB TRP B2064 -133.271 16.033 143.207 1.00152.89 A C -ATOM 13367 CG TRP B2064 -132.524 16.547 142.018 1.00154.75 A C -ATOM 13368 CD1 TRP B2064 -131.902 15.806 141.056 1.00154.27 A C -ATOM 13369 CD2 TRP B2064 -132.310 17.918 141.669 1.00156.88 A C -ATOM 13370 CE2 TRP B2064 -131.555 17.934 140.479 1.00157.25 A C -ATOM 13371 CE3 TRP B2064 -132.684 19.135 142.246 1.00153.59 A C -ATOM 13372 NE1 TRP B2064 -131.319 16.631 140.125 1.00154.54 A N -ATOM 13373 CZ2 TRP B2064 -131.170 19.117 139.857 1.00154.51 A C -ATOM 13374 CZ3 TRP B2064 -132.302 20.307 141.626 1.00156.16 A C -ATOM 13375 CH2 TRP B2064 -131.552 20.291 140.446 1.00157.51 A C -ATOM 13376 N TRP B2065 -132.957 16.255 146.474 1.00144.74 A N -ATOM 13377 CA TRP B2065 -133.658 16.293 147.750 1.00152.97 A C -ATOM 13378 C TRP B2065 -134.789 17.310 147.664 1.00151.60 A C -ATOM 13379 O TRP B2065 -134.549 18.490 147.386 1.00148.08 A O -ATOM 13380 CB TRP B2065 -132.704 16.654 148.889 1.00152.82 A C -ATOM 13381 CG TRP B2065 -131.978 15.481 149.474 1.00150.64 A C -ATOM 13382 CD1 TRP B2065 -132.436 14.634 150.440 1.00146.55 A C -ATOM 13383 CD2 TRP B2065 -130.659 15.033 149.140 1.00151.15 A C -ATOM 13384 CE2 TRP B2065 -130.387 13.905 149.940 1.00152.09 A C -ATOM 13385 CE3 TRP B2065 -129.683 15.473 148.241 1.00150.39 A C -ATOM 13386 NE1 TRP B2065 -131.488 13.683 150.725 1.00148.88 A N -ATOM 13387 CZ2 TRP B2065 -129.180 13.212 149.868 1.00152.45 A C -ATOM 13388 CZ3 TRP B2065 -128.486 14.783 148.171 1.00147.38 A C -ATOM 13389 CH2 TRP B2065 -128.245 13.666 148.980 1.00148.95 A C -ATOM 13390 N VAL B2066 -136.015 16.852 147.897 1.00149.08 A N -ATOM 13391 CA VAL B2066 -137.187 17.716 147.944 1.00143.97 A C -ATOM 13392 C VAL B2066 -137.436 18.028 149.415 1.00138.73 A C -ATOM 13393 O VAL B2066 -138.006 17.215 150.149 1.00135.50 A O -ATOM 13394 CB VAL B2066 -138.404 17.064 147.283 1.00138.60 A C -ATOM 13395 CG1 VAL B2066 -139.543 18.062 147.182 1.00138.83 A C -ATOM 13396 CG2 VAL B2066 -138.034 16.525 145.909 1.00126.75 A C -ATOM 13397 N VAL B2067 -137.009 19.210 149.850 1.00138.74 A N -ATOM 13398 CA VAL B2067 -137.013 19.587 151.258 1.00142.56 A C -ATOM 13399 C VAL B2067 -137.989 20.736 151.462 1.00142.76 A C -ATOM 13400 O VAL B2067 -137.972 21.718 150.711 1.00144.95 A O -ATOM 13401 CB VAL B2067 -135.602 19.975 151.736 1.00149.47 A C -ATOM 13402 CG1 VAL B2067 -135.662 20.666 153.091 1.00136.73 A C -ATOM 13403 CG2 VAL B2067 -134.715 18.747 151.799 1.00149.25 A C -ATOM 13404 N ILE B2068 -138.842 20.607 152.475 1.00149.53 A N -ATOM 13405 CA ILE B2068 -139.699 21.690 152.941 1.00153.63 A C -ATOM 13406 C ILE B2068 -139.246 22.059 154.345 1.00142.84 A C -ATOM 13407 O ILE B2068 -139.268 21.219 155.253 1.00141.77 A O -ATOM 13408 CB ILE B2068 -141.184 21.295 152.924 1.00154.58 A C -ATOM 13409 CG1 ILE B2068 -141.668 21.108 151.486 1.00150.74 A C -ATOM 13410 CG2 ILE B2068 -142.020 22.341 153.648 1.00151.25 A C -ATOM 13411 CD1 ILE B2068 -143.171 21.021 151.350 1.00156.38 A C -ATOM 13412 N GLY B2069 -138.822 23.312 154.523 1.00136.34 A N -ATOM 13413 CA GLY B2069 -138.346 23.770 155.810 1.00142.41 A C -ATOM 13414 C GLY B2069 -138.923 25.129 156.152 1.00148.71 A C -ATOM 13415 O GLY B2069 -139.575 25.778 155.330 1.00156.16 A O -ATOM 13416 N ASP B2070 -138.670 25.547 157.390 1.00140.85 A N -ATOM 13417 CA ASP B2070 -139.139 26.842 157.854 1.00148.62 A C -ATOM 13418 C ASP B2070 -138.446 27.963 157.082 1.00160.31 A C -ATOM 13419 O ASP B2070 -137.420 27.762 156.425 1.00162.35 A O -ATOM 13420 CB ASP B2070 -138.888 26.991 159.357 1.00154.11 A C -ATOM 13421 CG ASP B2070 -139.744 28.073 159.991 1.00157.04 A C -ATOM 13422 OD1 ASP B2070 -139.772 29.205 159.465 1.00161.67 A O -ATOM 13423 OD2 ASP B2070 -140.391 27.788 161.021 1.00151.04 A O -ATOM 13424 N ALA B2071 -139.033 29.160 157.163 1.00165.93 A N -ATOM 13425 CA ALA B2071 -138.484 30.314 156.457 1.00167.88 A C -ATOM 13426 C ALA B2071 -137.042 30.576 156.875 1.00167.05 A C -ATOM 13427 O ALA B2071 -136.116 30.479 156.061 1.00171.42 A O -ATOM 13428 CB ALA B2071 -139.357 31.545 156.710 1.00162.75 A C -ATOM 13429 N LYS B2072 -136.832 30.908 158.144 1.00159.90 A N -ATOM 13430 CA LYS B2072 -135.485 31.080 158.674 1.00157.98 A C -ATOM 13431 C LYS B2072 -135.487 30.790 160.173 1.00160.51 A C -ATOM 13432 O LYS B2072 -134.997 31.575 160.986 1.00163.90 A O -ATOM 13433 CB LYS B2072 -134.948 32.478 158.368 1.00161.68 A C -ATOM 13434 CG LYS B2072 -133.428 32.556 158.371 1.00165.34 A C -ATOM 13435 CD LYS B2072 -132.829 31.491 157.463 1.00161.60 A C -ATOM 13436 CE LYS B2072 -131.311 31.482 157.538 1.00157.92 A C -ATOM 13437 NZ LYS B2072 -130.725 30.396 156.703 1.00151.15 A N -ATOM 13438 N SER B2073 -136.053 29.646 160.553 1.00157.44 A N -ATOM 13439 CA SER B2073 -136.014 29.167 161.928 1.00157.56 A C -ATOM 13440 C SER B2073 -135.142 27.928 162.077 1.00153.41 A C -ATOM 13441 O SER B2073 -135.116 27.325 163.156 1.00154.50 A O -ATOM 13442 CB SER B2073 -137.429 28.878 162.432 1.00153.14 A C -ATOM 13443 OG SER B2073 -138.241 30.037 162.367 1.00156.18 A O -ATOM 13444 N ASN B2074 -134.429 27.537 161.016 1.00147.41 A N -ATOM 13445 CA ASN B2074 -133.567 26.354 161.022 1.00145.67 A C -ATOM 13446 C ASN B2074 -134.351 25.097 161.392 1.00145.23 A C -ATOM 13447 O ASN B2074 -133.881 24.249 162.152 1.00146.51 A O -ATOM 13448 CB ASN B2074 -132.368 26.546 161.954 1.00144.14 A C -ATOM 13449 CG ASN B2074 -131.051 26.568 161.208 1.00142.50 A C -ATOM 13450 ND2 ASN B2074 -130.189 27.517 161.552 1.00143.47 A N -ATOM 13451 OD1 ASN B2074 -130.812 25.742 160.327 1.00138.44 A O -ATOM 13452 N SER B2075 -135.558 24.976 160.845 1.00141.85 A N -ATOM 13453 CA SER B2075 -136.443 23.843 161.105 1.00142.09 A C -ATOM 13454 C SER B2075 -136.704 23.124 159.785 1.00142.24 A C -ATOM 13455 O SER B2075 -137.508 23.585 158.967 1.00141.62 A O -ATOM 13456 CB SER B2075 -137.745 24.304 161.753 1.00144.32 A C -ATOM 13457 OG SER B2075 -137.494 25.034 162.941 1.00151.86 A O -ATOM 13458 N LEU B2076 -136.022 22.001 159.576 1.00144.59 A N -ATOM 13459 CA LEU B2076 -136.266 21.164 158.408 1.00143.46 A C -ATOM 13460 C LEU B2076 -137.470 20.272 158.686 1.00144.78 A C -ATOM 13461 O LEU B2076 -137.427 19.423 159.583 1.00145.77 A O -ATOM 13462 CB LEU B2076 -135.027 20.334 158.080 1.00140.10 A C -ATOM 13463 CG LEU B2076 -135.093 19.407 156.864 1.00135.31 A C -ATOM 13464 CD1 LEU B2076 -133.797 19.477 156.074 1.00138.85 A C -ATOM 13465 CD2 LEU B2076 -135.374 17.978 157.295 1.00134.29 A C -ATOM 13466 N ILE B2077 -138.540 20.462 157.920 1.00142.80 A N -ATOM 13467 CA ILE B2077 -139.812 19.811 158.222 1.00142.49 A C -ATOM 13468 C ILE B2077 -139.978 18.505 157.452 1.00144.22 A C -ATOM 13469 O ILE B2077 -140.438 17.506 158.012 1.00140.20 A O -ATOM 13470 CB ILE B2077 -140.973 20.793 157.948 1.00143.66 A C -ATOM 13471 CG1 ILE B2077 -141.433 21.460 159.249 1.00144.41 A C -ATOM 13472 CG2 ILE B2077 -142.139 20.097 157.268 1.00146.24 A C -ATOM 13473 CD1 ILE B2077 -140.366 22.286 159.935 1.00143.72 A C -ATOM 13474 N SER B2078 -139.604 18.474 156.174 1.00145.96 A N -ATOM 13475 CA SER B2078 -139.783 17.275 155.368 1.00145.69 A C -ATOM 13476 C SER B2078 -138.628 17.151 154.387 1.00146.48 A C -ATOM 13477 O SER B2078 -138.025 18.150 153.985 1.00148.83 A O -ATOM 13478 CB SER B2078 -141.120 17.294 154.618 1.00147.66 A C -ATOM 13479 OG SER B2078 -141.402 16.027 154.053 1.00152.11 A O -ATOM 13480 N ILE B2079 -138.331 15.909 154.000 1.00150.81 A N -ATOM 13481 CA ILE B2079 -137.204 15.615 153.122 1.00152.43 A C -ATOM 13482 C ILE B2079 -137.351 14.206 152.560 1.00149.24 A C -ATOM 13483 O ILE B2079 -137.680 13.265 153.291 1.00154.68 A O -ATOM 13484 CB ILE B2079 -135.867 15.781 153.872 1.00150.33 A C -ATOM 13485 CG1 ILE B2079 -134.696 15.294 153.018 1.00151.16 A C -ATOM 13486 CG2 ILE B2079 -135.902 15.045 155.206 1.00149.54 A C -ATOM 13487 CD1 ILE B2079 -133.355 15.427 153.704 1.00149.65 A C -ATOM 13488 N LYS B2080 -137.118 14.050 151.257 1.00144.37 A N -ATOM 13489 CA LYS B2080 -137.166 12.742 150.617 1.00145.92 A C -ATOM 13490 C LYS B2080 -136.044 12.635 149.596 1.00147.94 A C -ATOM 13491 O LYS B2080 -135.899 13.508 148.736 1.00139.27 A O -ATOM 13492 CB LYS B2080 -138.518 12.493 149.939 1.00145.65 A C -ATOM 13493 CG LYS B2080 -138.668 11.083 149.389 1.00145.27 A C -ATOM 13494 CD LYS B2080 -140.031 10.860 148.757 1.00151.58 A C -ATOM 13495 CE LYS B2080 -140.212 9.404 148.356 1.00148.68 A C -ATOM 13496 NZ LYS B2080 -141.504 9.168 147.656 1.00153.02 A N -ATOM 13497 N ARG B2081 -135.260 11.564 149.695 1.00153.10 A N -ATOM 13498 CA ARG B2081 -134.155 11.296 148.778 1.00156.22 A C -ATOM 13499 C ARG B2081 -134.590 10.182 147.832 1.00157.30 A C -ATOM 13500 O ARG B2081 -134.586 9.003 148.198 1.00160.43 A O -ATOM 13501 CB ARG B2081 -132.891 10.923 149.548 1.00159.24 A C -ATOM 13502 CG ARG B2081 -131.750 10.388 148.690 1.00160.80 A C -ATOM 13503 CD ARG B2081 -131.314 11.387 147.629 1.00158.31 A C -ATOM 13504 NE ARG B2081 -130.025 11.028 147.043 1.00154.69 A N -ATOM 13505 CZ ARG B2081 -129.873 10.183 146.028 1.00158.18 A C -ATOM 13506 NH1 ARG B2081 -128.660 9.916 145.561 1.00145.65 A N -ATOM 13507 NH2 ARG B2081 -130.932 9.604 145.479 1.00158.93 A N -ATOM 13508 N LEU B2082 -134.974 10.559 146.616 1.00156.69 A N -ATOM 13509 CA LEU B2082 -135.380 9.613 145.590 1.00159.60 A C -ATOM 13510 C LEU B2082 -134.548 9.824 144.334 1.00160.46 A C -ATOM 13511 O LEU B2082 -134.127 10.944 144.029 1.00157.33 A O -ATOM 13512 CB LEU B2082 -136.870 9.753 145.252 1.00152.45 A C -ATOM 13513 CG LEU B2082 -137.764 8.554 145.576 1.00147.87 A C -ATOM 13514 CD1 LEU B2082 -139.139 8.728 144.948 1.00150.65 A C -ATOM 13515 CD2 LEU B2082 -137.119 7.256 145.112 1.00138.38 A C -ATOM 13516 N THR B2083 -134.313 8.733 143.609 1.00161.42 A N -ATOM 13517 CA THR B2083 -133.597 8.817 142.345 1.00160.09 A C -ATOM 13518 C THR B2083 -134.395 9.644 141.343 1.00164.38 A C -ATOM 13519 O THR B2083 -135.628 9.636 141.338 1.00163.02 A O -ATOM 13520 CB THR B2083 -133.335 7.419 141.784 1.00160.67 A C -ATOM 13521 CG2 THR B2083 -132.391 6.649 142.696 1.00160.60 A C -ATOM 13522 OG1 THR B2083 -134.574 6.707 141.675 1.00154.65 A O -ATOM 13523 N LEU B2084 -133.677 10.368 140.489 1.00171.98 A N -ATOM 13524 CA LEU B2084 -134.321 11.257 139.532 1.00179.79 A C -ATOM 13525 C LEU B2084 -134.738 10.488 138.285 1.00179.89 A C -ATOM 13526 O LEU B2084 -133.946 9.730 137.715 1.00180.49 A O -ATOM 13527 CB LEU B2084 -133.391 12.408 139.153 1.00180.23 A C -ATOM 13528 CG LEU B2084 -134.068 13.550 138.393 1.00180.18 A C -ATOM 13529 CD1 LEU B2084 -135.209 14.135 139.211 1.00177.45 A C -ATOM 13530 CD2 LEU B2084 -133.062 14.626 138.026 1.00172.30 A C -ATOM 13531 N GLN B2085 -135.986 10.687 137.866 1.00176.75 A N -ATOM 13532 CA GLN B2085 -136.515 10.050 136.667 1.00180.92 A C -ATOM 13533 C GLN B2085 -137.384 11.031 135.892 1.00184.83 A C -ATOM 13534 O GLN B2085 -137.030 12.206 135.743 1.00182.76 A O -ATOM 13535 CB GLN B2085 -137.322 8.800 137.030 1.00183.07 A C -ATOM 13536 CG GLN B2085 -136.485 7.613 137.482 1.00185.17 A C -ATOM 13537 CD GLN B2085 -135.835 6.880 136.324 1.00189.02 A C -ATOM 13538 NE2 GLN B2085 -134.992 5.904 136.641 1.00193.24 A N -ATOM 13539 OE1 GLN B2085 -136.089 7.185 135.159 1.00187.57 A O -ATOM 13540 N GLN B2086 -138.524 10.554 135.393 1.00187.40 A N -ATOM 13541 CA GLN B2086 -139.506 11.403 134.739 1.00182.48 A C -ATOM 13542 C GLN B2086 -140.871 11.360 135.411 1.00181.18 A C -ATOM 13543 O GLN B2086 -141.717 12.210 135.111 1.00178.11 A O -ATOM 13544 CB GLN B2086 -139.657 11.008 133.260 1.00181.49 A C -ATOM 13545 CG GLN B2086 -140.189 12.113 132.355 1.00187.14 A C -ATOM 13546 CD GLN B2086 -139.139 13.155 132.009 1.00188.21 A C -ATOM 13547 NE2 GLN B2086 -139.494 14.076 131.120 1.00189.79 A N -ATOM 13548 OE1 GLN B2086 -138.025 13.134 132.532 1.00188.38 A O -ATOM 13549 N LYS B2087 -141.105 10.407 136.312 1.00184.88 A N -ATOM 13550 CA LYS B2087 -142.377 10.291 137.012 1.00182.24 A C -ATOM 13551 C LYS B2087 -142.155 9.486 138.282 1.00181.85 A C -ATOM 13552 O LYS B2087 -141.574 8.397 138.232 1.00177.89 A O -ATOM 13553 CB LYS B2087 -143.435 9.620 136.128 1.00184.74 A C -ATOM 13554 CG LYS B2087 -144.791 9.445 136.795 1.00183.07 A C -ATOM 13555 CD LYS B2087 -145.494 10.778 136.984 1.00181.05 A C -ATOM 13556 CE LYS B2087 -146.876 10.588 137.589 1.00178.92 A C -ATOM 13557 NZ LYS B2087 -147.607 11.879 137.726 1.00175.72 A N -ATOM 13558 N ALA B2088 -142.609 10.020 139.409 1.00181.68 A N -ATOM 13559 CA ALA B2088 -142.463 9.347 140.695 1.00183.99 A C -ATOM 13560 C ALA B2088 -143.668 9.710 141.556 1.00185.97 A C -ATOM 13561 O ALA B2088 -144.716 10.111 141.039 1.00183.53 A O -ATOM 13562 CB ALA B2088 -141.120 9.721 141.348 1.00174.93 A C -ATOM 13563 N LYS B2089 -143.523 9.569 142.872 1.00186.49 A N -ATOM 13564 CA LYS B2089 -144.572 9.915 143.827 1.00183.95 A C -ATOM 13565 C LYS B2089 -143.943 10.716 144.958 1.00181.82 A C -ATOM 13566 O LYS B2089 -143.225 10.157 145.793 1.00176.40 A O -ATOM 13567 CB LYS B2089 -145.272 8.666 144.364 1.00180.90 A C -ATOM 13568 CG LYS B2089 -146.083 7.913 143.323 1.00182.53 A C -ATOM 13569 CD LYS B2089 -147.121 8.818 142.680 1.00183.42 A C -ATOM 13570 CE LYS B2089 -147.673 8.209 141.402 1.00182.93 A C -ATOM 13571 NZ LYS B2089 -148.514 9.178 140.646 1.00180.69 A N -ATOM 13572 N VAL B2090 -144.209 12.020 144.982 1.00179.57 A N -ATOM 13573 CA VAL B2090 -143.676 12.889 146.025 1.00170.76 A C -ATOM 13574 C VAL B2090 -144.384 12.581 147.337 1.00169.35 A C -ATOM 13575 O VAL B2090 -145.442 13.147 147.636 1.00163.65 A O -ATOM 13576 CB VAL B2090 -143.824 14.374 145.651 1.00160.41 A C -ATOM 13577 CG1 VAL B2090 -143.206 15.244 146.727 1.00162.74 A C -ATOM 13578 CG2 VAL B2090 -143.176 14.647 144.306 1.00155.46 A C -ATOM 13579 N LYS B2091 -143.807 11.678 148.124 1.00170.26 A N -ATOM 13580 CA LYS B2091 -144.378 11.279 149.408 1.00167.18 A C -ATOM 13581 C LYS B2091 -143.758 12.145 150.496 1.00162.26 A C -ATOM 13582 O LYS B2091 -142.652 11.872 150.971 1.00158.28 A O -ATOM 13583 CB LYS B2091 -144.135 9.797 149.668 1.00162.33 A C -ATOM 13584 CG LYS B2091 -144.641 9.312 151.016 1.00152.61 A C -ATOM 13585 CD LYS B2091 -144.375 7.828 151.203 1.00141.40 A C -ATOM 13586 CE LYS B2091 -144.886 7.341 152.548 1.00135.61 A C -ATOM 13587 NZ LYS B2091 -144.704 5.873 152.711 1.00135.15 A N -ATOM 13588 N LEU B2092 -144.469 13.199 150.891 1.00162.42 A N -ATOM 13589 CA LEU B2092 -144.022 14.047 151.985 1.00163.75 A C -ATOM 13590 C LEU B2092 -145.243 14.582 152.718 1.00158.75 A C -ATOM 13591 O LEU B2092 -146.239 14.957 152.093 1.00156.58 A O -ATOM 13592 CB LEU B2092 -143.129 15.195 151.484 1.00164.10 A C -ATOM 13593 CG LEU B2092 -143.714 16.486 150.901 1.00160.37 A C -ATOM 13594 CD1 LEU B2092 -143.969 17.522 151.990 1.00156.90 A C -ATOM 13595 CD2 LEU B2092 -142.788 17.056 149.837 1.00153.54 A C -ATOM 13596 N ASP B2093 -145.158 14.601 154.045 1.00156.16 A N -ATOM 13597 CA ASP B2093 -146.231 15.115 154.885 1.00154.32 A C -ATOM 13598 C ASP B2093 -145.649 15.453 156.248 1.00154.82 A C -ATOM 13599 O ASP B2093 -144.559 14.998 156.607 1.00156.86 A O -ATOM 13600 CB ASP B2093 -147.381 14.110 155.014 1.00156.88 A C -ATOM 13601 CG ASP B2093 -146.937 12.788 155.604 1.00163.04 A C -ATOM 13602 OD1 ASP B2093 -145.766 12.405 155.395 1.00172.26 A O -ATOM 13603 OD2 ASP B2093 -147.758 12.129 156.275 1.00163.30 A O -ATOM 13604 N PHE B2094 -146.389 16.258 157.005 1.00157.25 A N -ATOM 13605 CA PHE B2094 -145.906 16.734 158.294 1.00156.65 A C -ATOM 13606 C PHE B2094 -147.085 17.221 159.122 1.00154.21 A C -ATOM 13607 O PHE B2094 -148.186 17.438 158.611 1.00158.70 A O -ATOM 13608 CB PHE B2094 -144.865 17.846 158.121 1.00154.88 A C -ATOM 13609 CG PHE B2094 -145.362 19.029 157.334 1.00149.64 A C -ATOM 13610 CD1 PHE B2094 -145.301 19.034 155.950 1.00148.62 A C -ATOM 13611 CD2 PHE B2094 -145.877 20.141 157.980 1.00147.20 A C -ATOM 13612 CE1 PHE B2094 -145.753 20.121 155.225 1.00147.03 A C -ATOM 13613 CE2 PHE B2094 -146.331 21.231 157.261 1.00146.94 A C -ATOM 13614 CZ PHE B2094 -146.268 21.220 155.881 1.00145.33 A C -ATOM 13615 N VAL B2095 -146.833 17.392 160.415 1.00157.41 A N -ATOM 13616 CA VAL B2095 -147.809 17.942 161.347 1.00162.47 A C -ATOM 13617 C VAL B2095 -147.570 19.440 161.473 1.00163.68 A C -ATOM 13618 O VAL B2095 -146.423 19.897 161.563 1.00166.13 A O -ATOM 13619 CB VAL B2095 -147.722 17.232 162.713 1.00159.73 A C -ATOM 13620 CG1 VAL B2095 -146.289 17.227 163.227 1.00147.81 A C -ATOM 13621 CG2 VAL B2095 -148.660 17.881 163.722 1.00163.32 A C -ATOM 13622 N ALA B2096 -148.666 20.221 161.467 1.00156.91 A N -ATOM 13623 CA ALA B2096 -148.520 21.668 161.462 1.00159.27 A C -ATOM 13624 C ALA B2096 -148.522 22.227 162.883 1.00156.58 A C -ATOM 13625 O ALA B2096 -149.165 21.669 163.778 1.00152.35 A O -ATOM 13626 CB ALA B2096 -149.646 22.313 160.660 1.00157.35 A C -ATOM 13627 N PRO B2097 -147.803 23.321 163.112 1.00158.61 A N -ATOM 13628 CA PRO B2097 -147.827 23.970 164.425 1.00156.74 A C -ATOM 13629 C PRO B2097 -149.074 24.831 164.592 1.00159.52 A C -ATOM 13630 O PRO B2097 -149.767 25.168 163.632 1.00163.19 A O -ATOM 13631 CB PRO B2097 -146.556 24.825 164.415 1.00159.33 A C -ATOM 13632 CG PRO B2097 -146.360 25.159 162.977 1.00161.98 A C -ATOM 13633 CD PRO B2097 -146.837 23.957 162.199 1.00159.66 A C -ATOM 13634 N ALA B2098 -149.332 25.205 165.847 1.00158.03 A N -ATOM 13635 CA ALA B2098 -150.548 25.919 166.227 1.00160.73 A C -ATOM 13636 C ALA B2098 -150.690 27.262 165.518 1.00160.29 A C -ATOM 13637 O ALA B2098 -149.802 27.675 164.764 1.00162.32 A O -ATOM 13638 CB ALA B2098 -150.586 26.124 167.743 1.00156.52 A C -ATOM 13639 N THR B2099 -151.802 27.951 165.774 1.00160.54 A N -ATOM 13640 CA THR B2099 -152.175 29.206 165.099 1.00161.91 A C -ATOM 13641 C THR B2099 -152.311 28.883 163.611 1.00159.50 A C -ATOM 13642 O THR B2099 -152.970 27.888 163.268 1.00159.62 A O -ATOM 13643 CB THR B2099 -151.192 30.322 165.447 1.00166.00 A C -ATOM 13644 CG2 THR B2099 -151.016 30.427 166.956 1.00167.13 A C -ATOM 13645 OG1 THR B2099 -149.921 30.057 164.838 1.00165.97 A O -ATOM 13646 N GLY B2100 -151.727 29.666 162.708 1.00152.95 A N -ATOM 13647 CA GLY B2100 -151.867 29.391 161.292 1.00155.29 A C -ATOM 13648 C GLY B2100 -150.880 30.130 160.411 1.00158.05 A C -ATOM 13649 O GLY B2100 -150.482 29.624 159.358 1.00151.43 A O -ATOM 13650 N ALA B2101 -150.480 31.329 160.828 1.00162.36 A N -ATOM 13651 CA ALA B2101 -149.555 32.151 160.051 1.00165.63 A C -ATOM 13652 C ALA B2101 -148.153 31.571 160.187 1.00163.43 A C -ATOM 13653 O ALA B2101 -147.497 31.730 161.219 1.00160.04 A O -ATOM 13654 CB ALA B2101 -149.603 33.601 160.517 1.00162.29 A C -ATOM 13655 N HIS B2102 -147.687 30.894 159.139 1.00162.76 A N -ATOM 13656 CA HIS B2102 -146.359 30.288 159.140 1.00162.27 A C -ATOM 13657 C HIS B2102 -145.773 30.387 157.741 1.00158.81 A C -ATOM 13658 O HIS B2102 -146.331 29.824 156.795 1.00155.49 A O -ATOM 13659 CB HIS B2102 -146.418 28.826 159.593 1.00162.79 A C -ATOM 13660 CG HIS B2102 -146.923 28.644 160.991 1.00162.20 A C -ATOM 13661 CD2 HIS B2102 -148.115 28.202 161.457 1.00161.36 A C -ATOM 13662 ND1 HIS B2102 -146.161 28.933 162.102 1.00163.19 A N -ATOM 13663 CE1 HIS B2102 -146.860 28.677 163.192 1.00164.53 A C -ATOM 13664 NE2 HIS B2102 -148.050 28.232 162.829 1.00165.09 A N -ATOM 13665 N ASN B2103 -144.654 31.096 157.613 1.00156.28 A N -ATOM 13666 CA ASN B2103 -143.963 31.211 156.334 1.00157.04 A C -ATOM 13667 C ASN B2103 -143.057 30.001 156.137 1.00157.89 A C -ATOM 13668 O ASN B2103 -142.130 29.778 156.923 1.00159.00 A O -ATOM 13669 CB ASN B2103 -143.156 32.505 156.275 1.00161.12 A C -ATOM 13670 CG ASN B2103 -144.009 33.710 155.930 1.00154.19 A C -ATOM 13671 ND2 ASN B2103 -143.608 34.879 156.418 1.00151.47 A N -ATOM 13672 OD1 ASN B2103 -145.015 33.594 155.230 1.00149.69 A O -ATOM 13673 N TYR B2104 -143.324 29.225 155.093 1.00156.73 A N -ATOM 13674 CA TYR B2104 -142.552 28.035 154.766 1.00155.08 A C -ATOM 13675 C TYR B2104 -141.673 28.306 153.548 1.00157.64 A C -ATOM 13676 O TYR B2104 -141.708 29.384 152.948 1.00160.33 A O -ATOM 13677 CB TYR B2104 -143.477 26.841 154.521 1.00150.67 A C -ATOM 13678 CG TYR B2104 -144.111 26.278 155.774 1.00152.16 A C -ATOM 13679 CD1 TYR B2104 -143.736 26.731 157.032 1.00154.77 A C -ATOM 13680 CD2 TYR B2104 -145.083 25.289 155.697 1.00149.05 A C -ATOM 13681 CE1 TYR B2104 -144.313 26.217 158.178 1.00149.63 A C -ATOM 13682 CE2 TYR B2104 -145.665 24.770 156.837 1.00146.78 A C -ATOM 13683 CZ TYR B2104 -145.277 25.237 158.074 1.00146.69 A C -ATOM 13684 OH TYR B2104 -145.854 24.723 159.211 1.00148.55 A O -ATOM 13685 N THR B2105 -140.870 27.306 153.187 1.00155.90 A N -ATOM 13686 CA THR B2105 -139.997 27.399 152.024 1.00155.38 A C -ATOM 13687 C THR B2105 -139.726 25.999 151.497 1.00153.43 A C -ATOM 13688 O THR B2105 -139.356 25.106 152.265 1.00153.28 A O -ATOM 13689 CB THR B2105 -138.676 28.099 152.366 1.00152.91 A C -ATOM 13690 CG2 THR B2105 -137.861 28.336 151.103 1.00148.57 A C -ATOM 13691 OG1 THR B2105 -138.942 29.359 152.994 1.00151.84 A O -ATOM 13692 N LEU B2106 -139.912 25.813 150.192 1.00147.88 A N -ATOM 13693 CA LEU B2106 -139.665 24.537 149.532 1.00144.76 A C -ATOM 13694 C LEU B2106 -138.290 24.572 148.875 1.00152.63 A C -ATOM 13695 O LEU B2106 -138.050 25.383 147.974 1.00157.91 A O -ATOM 13696 CB LEU B2106 -140.748 24.239 148.496 1.00144.32 A C -ATOM 13697 CG LEU B2106 -140.448 23.115 147.500 1.00141.05 A C -ATOM 13698 CD1 LEU B2106 -140.379 21.765 148.197 1.00139.29 A C -ATOM 13699 CD2 LEU B2106 -141.481 23.092 146.385 1.00135.00 A C -ATOM 13700 N TYR B2107 -137.397 23.697 149.326 1.00152.70 A N -ATOM 13701 CA TYR B2107 -136.049 23.589 148.783 1.00143.44 A C -ATOM 13702 C TYR B2107 -135.950 22.338 147.921 1.00143.95 A C -ATOM 13703 O TYR B2107 -136.401 21.261 148.325 1.00144.84 A O -ATOM 13704 CB TYR B2107 -135.006 23.545 149.901 1.00132.61 A C -ATOM 13705 CG TYR B2107 -134.957 24.797 150.747 1.00138.67 A C -ATOM 13706 CD1 TYR B2107 -134.427 25.978 150.243 1.00138.38 A C -ATOM 13707 CD2 TYR B2107 -135.434 24.797 152.051 1.00147.53 A C -ATOM 13708 CE1 TYR B2107 -134.377 27.125 151.013 1.00142.79 A C -ATOM 13709 CE2 TYR B2107 -135.388 25.939 152.829 1.00150.61 A C -ATOM 13710 CZ TYR B2107 -134.859 27.100 152.305 1.00147.68 A C -ATOM 13711 OH TYR B2107 -134.812 28.239 153.075 1.00144.38 A O -ATOM 13712 N PHE B2108 -135.356 22.485 146.734 1.00146.22 A N -ATOM 13713 CA PHE B2108 -135.184 21.386 145.786 1.00147.73 A C -ATOM 13714 C PHE B2108 -133.703 21.320 145.399 1.00152.35 A C -ATOM 13715 O PHE B2108 -133.311 21.698 144.293 1.00153.34 A O -ATOM 13716 CB PHE B2108 -136.084 21.569 144.563 1.00144.73 A C -ATOM 13717 CG PHE B2108 -136.059 20.409 143.608 1.00143.26 A C -ATOM 13718 CD1 PHE B2108 -136.174 19.110 144.072 1.00144.48 A C -ATOM 13719 CD2 PHE B2108 -135.931 20.620 142.245 1.00144.95 A C -ATOM 13720 CE1 PHE B2108 -136.156 18.042 143.195 1.00145.61 A C -ATOM 13721 CE2 PHE B2108 -135.913 19.556 141.362 1.00148.64 A C -ATOM 13722 CZ PHE B2108 -136.024 18.265 141.839 1.00143.27 A C -ATOM 13723 N MET B2109 -132.881 20.838 146.325 1.00146.90 A N -ATOM 13724 CA MET B2109 -131.442 20.774 146.129 1.00141.91 A C -ATOM 13725 C MET B2109 -131.052 19.504 145.378 1.00144.24 A C -ATOM 13726 O MET B2109 -131.807 18.532 145.312 1.00144.07 A O -ATOM 13727 CB MET B2109 -130.714 20.837 147.472 1.00141.18 A C -ATOM 13728 CG MET B2109 -131.066 22.059 148.307 1.00136.89 A C -ATOM 13729 SD MET B2109 -130.830 23.606 147.412 1.00135.93 A S -ATOM 13730 CE MET B2109 -131.281 24.799 148.670 1.00133.48 A C -ATOM 13731 N SER B2110 -129.851 19.529 144.810 1.00143.24 A N -ATOM 13732 CA SER B2110 -129.311 18.432 144.021 1.00145.17 A C -ATOM 13733 C SER B2110 -128.090 17.839 144.718 1.00143.97 A C -ATOM 13734 O SER B2110 -127.686 18.272 145.801 1.00145.31 A O -ATOM 13735 CB SER B2110 -128.959 18.911 142.612 1.00143.72 A C -ATOM 13736 OG SER B2110 -128.331 17.884 141.865 1.00141.13 A O -ATOM 13737 N ASP B2111 -127.497 16.830 144.076 1.00144.72 A N -ATOM 13738 CA ASP B2111 -126.287 16.201 144.582 1.00139.10 A C -ATOM 13739 C ASP B2111 -125.203 16.046 143.524 1.00139.57 A C -ATOM 13740 O ASP B2111 -124.110 15.571 143.849 1.00137.30 A O -ATOM 13741 CB ASP B2111 -126.609 14.825 145.191 1.00137.42 A C -ATOM 13742 CG ASP B2111 -126.834 13.747 144.140 1.00139.79 A C -ATOM 13743 OD1 ASP B2111 -127.211 14.077 142.995 1.00150.21 A O -ATOM 13744 OD2 ASP B2111 -126.631 12.558 144.464 1.00131.79 A O -ATOM 13745 N ALA B2112 -125.473 16.423 142.275 1.00141.84 A N -ATOM 13746 CA ALA B2112 -124.503 16.300 141.192 1.00143.78 A C -ATOM 13747 C ALA B2112 -124.021 17.674 140.742 1.00145.96 A C -ATOM 13748 O ALA B2112 -122.850 18.009 140.933 1.00148.00 A O -ATOM 13749 CB ALA B2112 -125.106 15.515 140.024 1.00144.64 A C -ATOM 13750 N TYR B2113 -124.892 18.483 140.148 1.00149.08 A N -ATOM 13751 CA TYR B2113 -124.536 19.817 139.691 1.00147.02 A C -ATOM 13752 C TYR B2113 -125.029 20.868 140.680 1.00149.35 A C -ATOM 13753 O TYR B2113 -125.790 20.585 141.608 1.00148.07 A O -ATOM 13754 CB TYR B2113 -125.123 20.092 138.303 1.00147.37 A C -ATOM 13755 CG TYR B2113 -125.119 18.902 137.371 1.00153.44 A C -ATOM 13756 CD1 TYR B2113 -124.002 18.597 136.606 1.00155.58 A C -ATOM 13757 CD2 TYR B2113 -126.240 18.091 137.247 1.00156.54 A C -ATOM 13758 CE1 TYR B2113 -123.998 17.514 135.749 1.00156.82 A C -ATOM 13759 CE2 TYR B2113 -126.245 17.005 136.393 1.00160.12 A C -ATOM 13760 CZ TYR B2113 -125.121 16.721 135.646 1.00161.37 A C -ATOM 13761 OH TYR B2113 -125.122 15.641 134.794 1.00162.33 A O -ATOM 13762 N MET B2114 -124.584 22.103 140.463 1.00148.06 A N -ATOM 13763 CA MET B2114 -125.054 23.253 141.222 1.00154.45 A C -ATOM 13764 C MET B2114 -125.456 24.348 140.247 1.00159.26 A C -ATOM 13765 O MET B2114 -124.725 24.635 139.294 1.00154.45 A O -ATOM 13766 CB MET B2114 -123.985 23.766 142.193 1.00155.26 A C -ATOM 13767 CG MET B2114 -124.407 25.006 142.968 1.00160.59 A C -ATOM 13768 SD MET B2114 -126.096 24.890 143.596 1.00157.10 A S -ATOM 13769 CE MET B2114 -126.288 26.495 144.367 1.00152.58 A C -ATOM 13770 N GLY B2115 -126.617 24.951 140.487 1.00156.59 A N -ATOM 13771 CA GLY B2115 -127.153 25.955 139.592 1.00156.64 A C -ATOM 13772 C GLY B2115 -128.611 25.702 139.278 1.00157.21 A C -ATOM 13773 O GLY B2115 -129.410 26.639 139.188 1.00161.72 A O -ATOM 13774 N CYS B2116 -128.969 24.429 139.113 1.00150.27 A N -ATOM 13775 CA CYS B2116 -130.355 24.052 138.880 1.00150.17 A C -ATOM 13776 C CYS B2116 -131.200 24.105 140.145 1.00148.32 A C -ATOM 13777 O CYS B2116 -132.423 23.952 140.060 1.00154.84 A O -ATOM 13778 CB CYS B2116 -130.425 22.646 138.279 1.00151.96 A C -ATOM 13779 SG CYS B2116 -129.031 22.203 137.222 1.00156.68 A S -ATOM 13780 N ASP B2117 -130.585 24.314 141.306 1.00148.95 A N -ATOM 13781 CA ASP B2117 -131.337 24.400 142.549 1.00149.35 A C -ATOM 13782 C ASP B2117 -132.106 25.714 142.614 1.00152.17 A C -ATOM 13783 O ASP B2117 -131.585 26.776 142.264 1.00146.29 A O -ATOM 13784 CB ASP B2117 -130.398 24.284 143.749 1.00143.85 A C -ATOM 13785 CG ASP B2117 -129.765 22.912 143.864 1.00140.19 A C -ATOM 13786 OD1 ASP B2117 -130.127 22.019 143.070 1.00137.86 A O -ATOM 13787 OD2 ASP B2117 -128.903 22.726 144.749 1.00140.77 A O -ATOM 13788 N GLN B2118 -133.355 25.636 143.067 1.00160.66 A N -ATOM 13789 CA GLN B2118 -134.202 26.811 143.202 1.00162.03 A C -ATOM 13790 C GLN B2118 -135.009 26.707 144.487 1.00160.82 A C -ATOM 13791 O GLN B2118 -135.258 25.611 144.997 1.00155.09 A O -ATOM 13792 CB GLN B2118 -135.142 26.976 141.996 1.00157.12 A C -ATOM 13793 CG GLN B2118 -136.390 26.103 142.032 1.00160.08 A C -ATOM 13794 CD GLN B2118 -136.133 24.665 141.615 1.00158.68 A C -ATOM 13795 NE2 GLN B2118 -137.167 24.009 141.100 1.00157.24 A N -ATOM 13796 OE1 GLN B2118 -135.024 24.150 141.752 1.00157.27 A O -ATOM 13797 N GLU B2119 -135.410 27.861 145.009 1.00162.48 A N -ATOM 13798 CA GLU B2119 -136.187 27.950 146.234 1.00159.30 A C -ATOM 13799 C GLU B2119 -137.598 28.432 145.928 1.00160.70 A C -ATOM 13800 O GLU B2119 -137.846 29.108 144.926 1.00160.58 A O -ATOM 13801 CB GLU B2119 -135.519 28.893 147.241 1.00149.53 A C -ATOM 13802 CG GLU B2119 -134.116 28.476 147.646 1.00141.94 A C -ATOM 13803 CD GLU B2119 -133.447 29.493 148.548 1.00142.68 A C -ATOM 13804 OE1 GLU B2119 -133.990 30.608 148.693 1.00141.15 A O -ATOM 13805 OE2 GLU B2119 -132.379 29.178 149.113 1.00148.94 A O -ATOM 13806 N TYR B2120 -138.527 28.077 146.814 1.00158.96 A N -ATOM 13807 CA TYR B2120 -139.936 28.430 146.657 1.00156.22 A C -ATOM 13808 C TYR B2120 -140.506 28.756 148.029 1.00156.84 A C -ATOM 13809 O TYR B2120 -140.649 27.866 148.873 1.00154.13 A O -ATOM 13810 CB TYR B2120 -140.716 27.295 145.995 1.00151.48 A C -ATOM 13811 CG TYR B2120 -140.444 27.154 144.516 1.00156.15 A C -ATOM 13812 CD1 TYR B2120 -140.532 28.249 143.666 1.00158.03 A C -ATOM 13813 CD2 TYR B2120 -140.091 25.928 143.972 1.00154.77 A C -ATOM 13814 CE1 TYR B2120 -140.280 28.124 142.313 1.00154.76 A C -ATOM 13815 CE2 TYR B2120 -139.837 25.795 142.623 1.00154.88 A C -ATOM 13816 CZ TYR B2120 -139.933 26.894 141.797 1.00157.17 A C -ATOM 13817 OH TYR B2120 -139.680 26.762 140.451 1.00159.44 A O -ATOM 13818 N LYS B2121 -140.834 30.026 148.247 1.00157.54 A N -ATOM 13819 CA LYS B2121 -141.385 30.496 149.510 1.00158.34 A C -ATOM 13820 C LYS B2121 -142.905 30.554 149.423 1.00165.86 A C -ATOM 13821 O LYS B2121 -143.462 31.034 148.431 1.00167.99 A O -ATOM 13822 CB LYS B2121 -140.824 31.875 149.862 1.00147.94 A C -ATOM 13823 CG LYS B2121 -141.249 32.405 151.220 1.00152.31 A C -ATOM 13824 CD LYS B2121 -140.655 33.782 151.472 1.00143.56 A C -ATOM 13825 CE LYS B2121 -141.047 34.318 152.839 1.00140.86 A C -ATOM 13826 NZ LYS B2121 -140.502 35.684 153.071 1.00121.61 A N -ATOM 13827 N PHE B2122 -143.571 30.063 150.464 1.00161.55 A N -ATOM 13828 CA PHE B2122 -145.027 30.022 150.492 1.00157.89 A C -ATOM 13829 C PHE B2122 -145.491 30.002 151.943 1.00160.17 A C -ATOM 13830 O PHE B2122 -144.685 30.044 152.876 1.00159.35 A O -ATOM 13831 CB PHE B2122 -145.562 28.813 149.720 1.00156.58 A C -ATOM 13832 CG PHE B2122 -145.337 27.497 150.413 1.00157.63 A C -ATOM 13833 CD1 PHE B2122 -144.084 26.906 150.418 1.00158.18 A C -ATOM 13834 CD2 PHE B2122 -146.380 26.848 151.052 1.00159.44 A C -ATOM 13835 CE1 PHE B2122 -143.875 25.695 151.052 1.00154.34 A C -ATOM 13836 CE2 PHE B2122 -146.177 25.637 151.688 1.00157.78 A C -ATOM 13837 CZ PHE B2122 -144.923 25.060 151.687 1.00152.20 A C -ATOM 13838 N SER B2123 -146.809 29.937 152.121 1.00163.86 A N -ATOM 13839 CA SER B2123 -147.420 29.893 153.441 1.00159.70 A C -ATOM 13840 C SER B2123 -148.780 29.221 153.331 1.00158.80 A C -ATOM 13841 O SER B2123 -149.494 29.409 152.342 1.00158.00 A O -ATOM 13842 CB SER B2123 -147.572 31.297 154.039 1.00162.23 A C -ATOM 13843 OG SER B2123 -146.317 31.942 154.161 1.00160.47 A O -ATOM 13844 N VAL B2124 -149.128 28.436 154.348 1.00159.69 A N -ATOM 13845 CA VAL B2124 -150.401 27.738 154.417 1.00157.99 A C -ATOM 13846 C VAL B2124 -151.070 28.075 155.746 1.00160.17 A C -ATOM 13847 O VAL B2124 -150.509 28.780 156.584 1.00164.80 A O -ATOM 13848 CB VAL B2124 -150.243 26.211 154.253 1.00153.57 A C -ATOM 13849 CG1 VAL B2124 -149.627 25.880 152.902 1.00152.66 A C -ATOM 13850 CG2 VAL B2124 -149.404 25.640 155.386 1.00137.90 A C -ATOM 13851 N ASP B2125 -152.286 27.561 155.922 1.00154.94 A N -ATOM 13852 CA ASP B2125 -153.057 27.738 157.152 1.00151.23 A C -ATOM 13853 C ASP B2125 -153.251 29.215 157.489 1.00143.51 A C -ATOM 13854 O ASP B2125 -154.310 29.619 157.969 1.00131.03 A O -ATOM 13855 CB ASP B2125 -152.375 27.014 158.318 1.00154.81 A C -ATOM 13856 CG ASP B2125 -153.347 26.624 159.415 1.00157.03 A C -ATOM 13857 OD1 ASP B2125 -154.177 27.468 159.812 1.00156.41 A O -ATOM 13858 OD2 ASP B2125 -153.281 25.467 159.879 1.00156.34 A O -TER -END diff --git a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/7OS1__1__1.A.pdb b/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/7OS1__1__1.A.pdb deleted file mode 100644 index c7b799da2..000000000 --- a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/apo/7OS1__1__1.A.pdb +++ /dev/null @@ -1,13837 +0,0 @@ -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ATOM 1 N ARG B 406 104.466 148.888 166.535 1.00190.88 A N -ATOM 2 CA ARG B 406 105.634 148.675 167.380 1.00190.88 A C -ATOM 3 C ARG B 406 105.779 149.827 168.364 1.00190.88 A C -ATOM 4 O ARG B 406 105.684 150.993 167.983 1.00190.88 A O -ATOM 5 CB ARG B 406 106.909 148.538 166.540 1.00190.88 A C -ATOM 6 CG ARG B 406 107.042 147.233 165.760 1.00190.88 A C -ATOM 7 CD ARG B 406 106.177 147.228 164.510 1.00190.88 A C -ATOM 8 NE ARG B 406 106.419 148.402 163.680 1.00190.88 A N -ATOM 9 CZ ARG B 406 107.224 148.423 162.627 1.00190.88 A C -ATOM 10 NH1 ARG B 406 107.872 147.341 162.231 1.00190.88 A N1+ -ATOM 11 NH2 ARG B 406 107.382 149.559 161.955 1.00190.88 A N -ATOM 12 N GLN B 407 106.013 149.493 169.628 1.00196.85 A N -ATOM 13 CA GLN B 407 106.170 150.475 170.689 1.00196.85 A C -ATOM 14 C GLN B 407 107.629 150.550 171.115 1.00196.85 A C -ATOM 15 O GLN B 407 108.400 149.607 170.917 1.00196.85 A O -ATOM 16 CB GLN B 407 105.293 150.128 171.895 1.00196.85 A C -ATOM 17 CG GLN B 407 105.633 148.799 172.548 1.00196.85 A C -ATOM 18 CD GLN B 407 104.701 148.458 173.692 1.00196.85 A C -ATOM 19 NE2 GLN B 407 104.964 147.340 174.358 1.00196.85 A N -ATOM 20 OE1 GLN B 407 103.754 149.191 173.974 1.00196.85 A O -ATOM 21 N VAL B 408 108.003 151.682 171.701 1.00198.67 A N -ATOM 22 CA VAL B 408 109.373 151.903 172.147 1.00198.67 A C -ATOM 23 C VAL B 408 109.494 151.465 173.604 1.00198.67 A C -ATOM 24 O VAL B 408 108.777 151.966 174.477 1.00198.67 A O -ATOM 25 CB VAL B 408 109.794 153.370 171.965 1.00198.67 A C -ATOM 26 CG1 VAL B 408 108.710 154.315 172.460 1.00198.67 A C -ATOM 27 CG2 VAL B 408 111.107 153.635 172.681 1.00198.67 A C -ATOM 28 N LEU B 409 110.390 150.518 173.861 1.00201.79 A N -ATOM 29 CA LEU B 409 110.641 150.009 175.199 1.00201.79 A C -ATOM 30 C LEU B 409 111.963 150.554 175.718 1.00201.79 A C -ATOM 31 O LEU B 409 112.964 150.571 174.995 1.00201.79 A O -ATOM 32 CB LEU B 409 110.669 148.478 175.207 1.00201.79 A C -ATOM 33 CG LEU B 409 109.340 147.768 174.955 1.00201.79 A C -ATOM 34 CD1 LEU B 409 109.576 146.334 174.533 1.00201.79 A C -ATOM 35 CD2 LEU B 409 108.482 147.812 176.203 1.00201.79 A C -ATOM 36 N ASP B 410 111.963 151.006 176.970 1.00214.14 A N -ATOM 37 CA ASP B 410 113.169 151.558 177.574 1.00214.14 A C -ATOM 38 C ASP B 410 114.107 150.422 177.966 1.00214.14 A C -ATOM 39 O ASP B 410 113.765 149.578 178.802 1.00214.14 A O -ATOM 40 CB ASP B 410 112.818 152.433 178.776 1.00214.14 A C -ATOM 41 CG ASP B 410 111.975 151.711 179.809 1.00214.14 A C -ATOM 42 OD1 ASP B 410 111.338 150.692 179.468 1.00214.14 A O -ATOM 43 OD2 ASP B 410 111.947 152.176 180.968 1.00214.14 A O1- -ATOM 44 N LEU B 411 115.288 150.399 177.349 1.00209.34 A N -ATOM 45 CA LEU B 411 116.219 149.297 177.564 1.00209.34 A C -ATOM 46 C LEU B 411 116.779 149.308 178.981 1.00209.34 A C -ATOM 47 O LEU B 411 117.026 148.247 179.566 1.00209.34 A O -ATOM 48 CB LEU B 411 117.347 149.370 176.538 1.00209.34 A C -ATOM 49 CG LEU B 411 116.896 149.392 175.077 1.00209.34 A C -ATOM 50 CD1 LEU B 411 118.060 149.718 174.155 1.00209.34 A C -ATOM 51 CD2 LEU B 411 116.270 148.061 174.702 1.00209.34 A C -ATOM 52 N GLU B 412 116.981 150.498 179.546 1.00214.52 A N -ATOM 53 CA GLU B 412 117.652 150.623 180.837 1.00214.52 A C -ATOM 54 C GLU B 412 116.864 149.928 181.941 1.00214.52 A C -ATOM 55 O GLU B 412 117.432 149.192 182.757 1.00214.52 A O -ATOM 56 CB GLU B 412 117.858 152.101 181.175 1.00214.52 A C -ATOM 57 CG GLU B 412 118.253 152.984 179.990 1.00214.52 A C -ATOM 58 CD GLU B 412 117.075 153.356 179.099 1.00214.52 A C -ATOM 59 OE1 GLU B 412 115.947 152.904 179.385 1.00214.52 A O -ATOM 60 OE2 GLU B 412 117.279 154.091 178.110 1.00214.52 A O1- -ATOM 61 N ASP B 413 115.552 150.157 181.985 1.00216.50 A N -ATOM 62 CA ASP B 413 114.719 149.509 182.992 1.00216.50 A C -ATOM 63 C ASP B 413 114.717 147.997 182.816 1.00216.50 A C -ATOM 64 O ASP B 413 114.798 147.251 183.799 1.00216.50 A O -ATOM 65 CB ASP B 413 113.297 150.068 182.914 1.00216.50 A C -ATOM 66 CG ASP B 413 112.335 149.380 183.866 1.00216.50 A C -ATOM 67 OD1 ASP B 413 112.779 148.788 184.874 1.00216.50 A O -ATOM 68 OD2 ASP B 413 111.117 149.440 183.601 1.00216.50 A O1- -ATOM 69 N LEU B 414 114.628 147.528 181.571 1.00213.09 A N -ATOM 70 CA LEU B 414 114.472 146.101 181.323 1.00213.09 A C -ATOM 71 C LEU B 414 115.684 145.313 181.803 1.00213.09 A C -ATOM 72 O LEU B 414 115.539 144.226 182.373 1.00213.09 A O -ATOM 73 CB LEU B 414 114.220 145.859 179.836 1.00213.09 A C -ATOM 74 CG LEU B 414 112.937 146.480 179.281 1.00213.09 A C -ATOM 75 CD1 LEU B 414 112.900 146.402 177.764 1.00213.09 A C -ATOM 76 CD2 LEU B 414 111.719 145.797 179.879 1.00213.09 A C -ATOM 77 N VAL B 415 116.886 145.843 181.590 1.00212.13 A N -ATOM 78 CA VAL B 415 118.090 145.082 181.890 1.00212.13 A C -ATOM 79 C VAL B 415 118.350 145.083 183.391 1.00212.13 A C -ATOM 80 O VAL B 415 118.238 146.118 184.060 1.00212.13 A O -ATOM 81 CB VAL B 415 119.291 145.644 181.117 1.00212.13 A C -ATOM 82 CG1 VAL B 415 119.433 147.134 181.355 1.00212.13 A C -ATOM 83 CG2 VAL B 415 120.560 144.913 181.529 1.00212.13 A C -ATOM 84 N PHE B 416 118.682 143.912 183.925 1.00217.85 A N -ATOM 85 CA PHE B 416 119.135 143.796 185.304 1.00217.85 A C -ATOM 86 C PHE B 416 120.592 144.230 185.394 1.00217.85 A C -ATOM 87 O PHE B 416 121.421 143.814 184.579 1.00217.85 A O -ATOM 88 CB PHE B 416 118.984 142.359 185.795 1.00217.85 A C -ATOM 89 CG PHE B 416 117.897 141.591 185.104 1.00217.85 A C -ATOM 90 CD1 PHE B 416 118.163 140.870 183.951 1.00217.85 A C -ATOM 91 CD2 PHE B 416 116.611 141.585 185.609 1.00217.85 A C -ATOM 92 CE1 PHE B 416 117.165 140.161 183.314 1.00217.85 A C -ATOM 93 CE2 PHE B 416 115.611 140.876 184.979 1.00217.85 A C -ATOM 94 CZ PHE B 416 115.886 140.163 183.830 1.00217.85 A C -ATOM 95 N THR B 417 120.907 145.058 186.386 1.00221.60 A N -ATOM 96 CA THR B 417 122.225 145.665 186.482 1.00221.60 A C -ATOM 97 C THR B 417 123.134 144.842 187.397 1.00221.60 A C -ATOM 98 O THR B 417 122.811 143.717 187.786 1.00221.60 A O -ATOM 99 CB THR B 417 122.108 147.111 186.959 1.00221.60 A C -ATOM 100 CG2 THR B 417 121.534 147.166 188.366 1.00221.60 A C -ATOM 101 OG1 THR B 417 123.405 147.718 186.952 1.00221.60 A O -ATOM 102 N GLN B 418 124.300 145.409 187.717 1.00225.54 A N -ATOM 103 CA GLN B 418 125.345 144.832 188.566 1.00225.54 A C -ATOM 104 C GLN B 418 125.911 143.524 188.010 1.00225.54 A C -ATOM 105 O GLN B 418 126.639 142.814 188.713 1.00225.54 A O -ATOM 106 CB GLN B 418 124.876 144.663 190.023 1.00225.54 A C -ATOM 107 CG GLN B 418 124.211 143.350 190.409 1.00225.54 A C -ATOM 108 CD GLN B 418 124.039 143.218 191.909 1.00225.54 A C -ATOM 109 NE2 GLN B 418 124.697 144.095 192.657 1.00225.54 A N -ATOM 110 OE1 GLN B 418 123.327 142.337 192.390 1.00225.54 A O -ATOM 111 N GLY B 419 125.626 143.214 186.751 1.00223.18 A N -ATOM 112 CA GLY B 419 126.364 142.175 186.051 1.00223.18 A C -ATOM 113 C GLY B 419 126.161 140.789 186.625 1.00223.18 A C -ATOM 114 O GLY B 419 125.033 140.358 186.888 1.00223.18 A O -ATOM 115 N SER B 420 127.273 140.073 186.808 1.00226.28 A N -ATOM 116 CA SER B 420 127.207 138.696 187.287 1.00226.28 A C -ATOM 117 C SER B 420 126.658 138.622 188.704 1.00226.28 A C -ATOM 118 O SER B 420 126.087 137.600 189.104 1.00226.28 A O -ATOM 119 CB SER B 420 128.592 138.054 187.227 1.00226.28 A C -ATOM 120 OG SER B 420 128.616 136.819 187.923 1.00226.28 A O -ATOM 121 N HIS B 421 126.826 139.692 189.480 1.00229.08 A N -ATOM 122 CA HIS B 421 126.456 139.650 190.890 1.00229.08 A C -ATOM 123 C HIS B 421 124.949 139.541 191.069 1.00229.08 A C -ATOM 124 O HIS B 421 124.477 138.955 192.051 1.00229.08 A O -ATOM 125 CB HIS B 421 127.003 140.882 191.600 1.00229.08 A C -ATOM 126 CG HIS B 421 128.459 141.097 191.355 1.00229.08 A C -ATOM 127 CD2 HIS B 421 129.551 140.587 191.969 1.00229.08 A C -ATOM 128 ND1 HIS B 421 128.929 141.970 190.399 1.00229.08 A N -ATOM 129 CE1 HIS B 421 130.249 141.968 190.418 1.00229.08 A C -ATOM 130 NE2 HIS B 421 130.651 141.139 191.364 1.00229.08 A N -ATOM 131 N PHE B 422 124.178 140.110 190.144 1.00227.63 A N -ATOM 132 CA PHE B 422 122.727 139.988 190.192 1.00227.63 A C -ATOM 133 C PHE B 422 122.326 138.524 190.207 1.00227.63 A C -ATOM 134 O PHE B 422 122.647 137.771 189.284 1.00227.63 A O -ATOM 135 CB PHE B 422 122.096 140.698 188.994 1.00227.63 A C -ATOM 136 CG PHE B 422 120.623 140.452 188.860 1.00227.63 A C -ATOM 137 CD1 PHE B 422 119.728 141.045 189.732 1.00227.63 A C -ATOM 138 CD2 PHE B 422 120.132 139.625 187.863 1.00227.63 A C -ATOM 139 CE1 PHE B 422 118.371 140.821 189.613 1.00227.63 A C -ATOM 140 CE2 PHE B 422 118.775 139.398 187.738 1.00227.63 A C -ATOM 141 CZ PHE B 422 117.894 139.997 188.614 1.00227.63 A C -ATOM 142 N MET B 423 121.624 138.122 191.260 1.00234.75 A N -ATOM 143 CA MET B 423 121.353 136.718 191.527 1.00234.75 A C -ATOM 144 C MET B 423 119.874 136.408 191.339 1.00234.75 A C -ATOM 145 O MET B 423 119.017 137.021 191.984 1.00234.75 A O -ATOM 146 CB MET B 423 121.809 136.342 192.939 1.00234.75 A C -ATOM 147 CG MET B 423 121.664 137.440 193.977 1.00234.75 A C -ATOM 148 SD MET B 423 122.677 137.096 195.431 1.00234.75 A S -ATOM 149 CE MET B 423 122.148 135.431 195.831 1.00234.75 A C -ATOM 150 N ALA B 424 119.585 135.449 190.455 1.00236.47 A N -ATOM 151 CA ALA B 424 118.211 135.001 190.262 1.00236.47 A C -ATOM 152 C ALA B 424 117.739 134.161 191.442 1.00236.47 A C -ATOM 153 O ALA B 424 116.532 133.985 191.640 1.00236.47 A O -ATOM 154 CB ALA B 424 118.091 134.211 188.960 1.00236.47 A C -ATOM 155 N ASN B 425 118.676 133.634 192.227 1.00242.61 A N -ATOM 156 CA ASN B 425 118.331 132.850 193.400 1.00242.61 A C -ATOM 157 C ASN B 425 117.522 133.687 194.380 1.00242.61 A C -ATOM 158 O ASN B 425 117.781 134.881 194.558 1.00242.61 A O -ATOM 159 CB ASN B 425 119.601 132.341 194.074 1.00242.61 A C -ATOM 160 CG ASN B 425 119.315 131.390 195.216 1.00242.61 A C -ATOM 161 ND2 ASN B 425 120.367 130.806 195.754 1.00242.61 A N -ATOM 162 OD1 ASN B 425 118.167 131.186 195.611 1.00242.61 A O -ATOM 163 N LYS B 426 116.544 133.056 195.024 1.00243.77 A N -ATOM 164 CA LYS B 426 115.726 133.769 195.996 1.00243.77 A C -ATOM 165 C LYS B 426 116.134 133.499 197.438 1.00243.77 A C -ATOM 166 O LYS B 426 116.132 134.430 198.252 1.00243.77 A O -ATOM 167 CB LYS B 426 114.247 133.419 195.807 1.00243.77 A C -ATOM 168 CG LYS B 426 113.323 134.216 196.706 1.00243.77 A C -ATOM 169 CD LYS B 426 113.589 135.707 196.581 1.00243.77 A C -ATOM 170 CE LYS B 426 113.132 136.452 197.826 1.00243.77 A C -ATOM 171 NZ LYS B 426 113.862 136.000 199.045 1.00243.77 A N1+ -ATOM 172 N ARG B 427 116.480 132.256 197.790 1.00245.80 A N -ATOM 173 CA ARG B 427 116.780 131.969 199.191 1.00245.80 A C -ATOM 174 C ARG B 427 118.024 131.119 199.437 1.00245.80 A C -ATOM 175 O ARG B 427 118.558 131.185 200.547 1.00245.80 A O -ATOM 176 CB ARG B 427 115.579 131.295 199.863 1.00245.80 A C -ATOM 177 CG ARG B 427 115.319 129.874 199.419 1.00245.80 A C -ATOM 178 CD ARG B 427 114.040 129.359 200.049 1.00245.80 A C -ATOM 179 NE ARG B 427 114.033 127.907 200.177 1.00245.80 A N -ATOM 180 CZ ARG B 427 114.522 127.248 201.218 1.00245.80 A C -ATOM 181 NH1 ARG B 427 115.086 127.882 202.234 1.00245.80 A N1+ -ATOM 182 NH2 ARG B 427 114.440 125.922 201.243 1.00245.80 A N -ATOM 183 N CYS B 428 118.508 130.333 198.471 1.00251.24 A N -ATOM 184 CA CYS B 428 119.714 129.528 198.654 1.00251.24 A C -ATOM 185 C CYS B 428 119.611 128.536 199.807 1.00251.24 A C -ATOM 186 O CYS B 428 120.274 128.709 200.835 1.00251.24 A O -ATOM 187 CB CYS B 428 120.943 130.421 198.864 1.00251.24 A C -ATOM 188 SG CYS B 428 122.513 129.518 198.954 1.00251.24 A S -ATOM 189 N GLN B 429 118.763 127.518 199.671 1.00255.01 A N -ATOM 190 CA GLN B 429 118.698 126.471 200.685 1.00255.01 A C -ATOM 191 C GLN B 429 120.048 125.765 200.791 1.00255.01 A C -ATOM 192 O GLN B 429 120.625 125.341 199.783 1.00255.01 A O -ATOM 193 CB GLN B 429 117.580 125.480 200.367 1.00255.01 A C -ATOM 194 CG GLN B 429 117.738 124.680 199.078 1.00255.01 A C -ATOM 195 CD GLN B 429 118.385 123.325 199.307 1.00255.01 A C -ATOM 196 NE2 GLN B 429 118.484 122.528 198.248 1.00255.01 A N -ATOM 197 OE1 GLN B 429 118.785 122.997 200.423 1.00255.01 A O -ATOM 198 N LEU B 430 120.557 125.662 202.014 1.00256.23 A N -ATOM 199 CA LEU B 430 121.851 125.045 202.247 1.00256.23 A C -ATOM 200 C LEU B 430 121.706 123.526 202.342 1.00256.23 A C -ATOM 201 O LEU B 430 120.668 123.019 202.773 1.00256.23 A O -ATOM 202 CB LEU B 430 122.488 125.596 203.525 1.00256.23 A C -ATOM 203 CG LEU B 430 121.813 125.411 204.894 1.00256.23 A C -ATOM 204 CD1 LEU B 430 122.785 125.796 205.999 1.00256.23 A C -ATOM 205 CD2 LEU B 430 120.523 126.213 205.036 1.00256.23 A C -ATOM 206 N PRO B 431 122.731 122.779 201.939 1.00259.87 A N -ATOM 207 CA PRO B 431 122.636 121.316 201.961 1.00259.87 A C -ATOM 208 C PRO B 431 122.622 120.780 203.384 1.00259.87 A C -ATOM 209 O PRO B 431 122.909 121.481 204.357 1.00259.87 A O -ATOM 210 CB PRO B 431 123.888 120.857 201.206 1.00259.87 A C -ATOM 211 CG PRO B 431 124.349 122.064 200.447 1.00259.87 A C -ATOM 212 CD PRO B 431 123.969 123.238 201.291 1.00259.87 A C -ATOM 213 N ASP B 432 122.266 119.498 203.490 1.00264.10 A N -ATOM 214 CA ASP B 432 122.182 118.855 204.798 1.00264.10 A C -ATOM 215 C ASP B 432 123.542 118.808 205.483 1.00264.10 A C -ATOM 216 O ASP B 432 123.642 119.020 206.697 1.00264.10 A O -ATOM 217 CB ASP B 432 121.597 117.451 204.652 1.00264.10 A C -ATOM 218 CG ASP B 432 122.301 116.630 203.587 1.00264.10 A C -ATOM 219 OD1 ASP B 432 123.252 117.144 202.958 1.00264.10 A O -ATOM 220 OD2 ASP B 432 121.901 115.465 203.378 1.00264.10 A O1- -ATOM 221 N GLY B 433 124.600 118.529 204.728 1.00263.82 A N -ATOM 222 CA GLY B 433 125.933 118.508 205.294 1.00263.82 A C -ATOM 223 C GLY B 433 126.563 119.885 205.334 1.00263.82 A C -ATOM 224 O GLY B 433 127.479 120.170 204.563 1.00263.82 A O -ATOM 225 N SER B 434 126.073 120.745 206.220 1.00265.06 A N -ATOM 226 CA SER B 434 126.540 122.123 206.300 1.00265.06 A C -ATOM 227 C SER B 434 126.209 122.688 207.673 1.00265.06 A C -ATOM 228 O SER B 434 125.315 122.197 208.367 1.00265.06 A O -ATOM 229 CB SER B 434 125.908 122.990 205.210 1.00265.06 A C -ATOM 230 OG SER B 434 126.171 124.364 205.440 1.00265.06 A O -ATOM 231 N PHE B 435 126.935 123.736 208.051 1.00263.82 A N -ATOM 232 CA PHE B 435 126.638 124.464 209.277 1.00263.82 A C -ATOM 233 C PHE B 435 127.215 125.870 209.176 1.00263.82 A C -ATOM 234 O PHE B 435 128.061 126.156 208.326 1.00263.82 A O -ATOM 235 CB PHE B 435 127.175 123.742 210.522 1.00263.82 A C -ATOM 236 CG PHE B 435 128.676 123.771 210.659 1.00263.82 A C -ATOM 237 CD1 PHE B 435 129.313 124.833 211.284 1.00263.82 A C -ATOM 238 CD2 PHE B 435 129.447 122.715 210.200 1.00263.82 A C -ATOM 239 CE1 PHE B 435 130.685 124.853 211.423 1.00263.82 A C -ATOM 240 CE2 PHE B 435 130.821 122.730 210.341 1.00263.82 A C -ATOM 241 CZ PHE B 435 131.440 123.800 210.955 1.00263.82 A C -ATOM 242 N ARG B 436 126.744 126.746 210.060 1.00263.89 A N -ATOM 243 CA ARG B 436 127.158 128.145 210.096 1.00263.89 A C -ATOM 244 C ARG B 436 127.464 128.533 211.536 1.00263.89 A C -ATOM 245 O ARG B 436 126.730 128.147 212.452 1.00263.89 A O -ATOM 246 CB ARG B 436 126.066 129.056 209.525 1.00263.89 A C -ATOM 247 CG ARG B 436 125.388 128.509 208.276 1.00263.89 A C -ATOM 248 CD ARG B 436 124.185 129.345 207.867 1.00263.89 A C -ATOM 249 NE ARG B 436 124.570 130.654 207.355 1.00263.89 A N -ATOM 250 CZ ARG B 436 124.798 130.920 206.076 1.00263.89 A C -ATOM 251 NH1 ARG B 436 124.692 129.985 205.146 1.00263.89 A N1+ -ATOM 252 NH2 ARG B 436 125.141 132.155 205.721 1.00263.89 A N -ATOM 253 N ARG B 437 128.535 129.302 211.737 1.00264.81 A N -ATOM 254 CA ARG B 437 128.971 129.687 213.074 1.00264.81 A C -ATOM 255 C ARG B 437 129.671 131.037 213.009 1.00264.81 A C -ATOM 256 O ARG B 437 130.576 131.225 212.196 1.00264.81 A O -ATOM 257 CB ARG B 437 129.912 128.632 213.666 1.00264.81 A C -ATOM 258 CG ARG B 437 131.065 128.249 212.745 1.00264.81 A C -ATOM 259 CD ARG B 437 132.037 127.295 213.418 1.00264.81 A C -ATOM 260 NE ARG B 437 132.501 127.797 214.704 1.00264.81 A N -ATOM 261 CZ ARG B 437 133.504 128.650 214.860 1.00264.81 A C -ATOM 262 NH1 ARG B 437 134.167 129.134 213.822 1.00264.81 A N1+ -ATOM 263 NH2 ARG B 437 133.849 129.029 216.087 1.00264.81 A N -ATOM 264 N GLN B 438 129.275 131.968 213.869 1.00263.66 A N -ATOM 265 CA GLN B 438 129.791 133.331 213.825 1.00263.66 A C -ATOM 266 C GLN B 438 130.651 133.606 215.051 1.00263.66 A C -ATOM 267 O GLN B 438 130.205 133.401 216.186 1.00263.66 A O -ATOM 268 CB GLN B 438 128.644 134.339 213.751 1.00263.66 A C -ATOM 269 CG GLN B 438 127.382 133.791 213.107 1.00263.66 A C -ATOM 270 CD GLN B 438 126.347 134.864 212.849 1.00263.66 A C -ATOM 271 NE2 GLN B 438 125.179 134.456 212.368 1.00263.66 A N -ATOM 272 OE1 GLN B 438 126.593 136.047 213.079 1.00263.66 A O -ATOM 273 N ARG B 439 131.876 134.077 214.821 1.00262.85 A N -ATOM 274 CA ARG B 439 132.778 134.473 215.894 1.00262.85 A C -ATOM 275 C ARG B 439 133.208 135.921 215.692 1.00262.85 A C -ATOM 276 O ARG B 439 133.637 136.302 214.597 1.00262.85 A O -ATOM 277 CB ARG B 439 134.008 133.557 215.973 1.00262.85 A C -ATOM 278 CG ARG B 439 134.914 133.572 214.753 1.00262.85 A C -ATOM 279 CD ARG B 439 136.340 133.209 215.136 1.00262.85 A C -ATOM 280 NE ARG B 439 136.449 131.835 215.609 1.00262.85 A N -ATOM 281 CZ ARG B 439 136.685 130.793 214.825 1.00262.85 A C -ATOM 282 NH1 ARG B 439 136.838 130.932 213.519 1.00262.85 A N1+ -ATOM 283 NH2 ARG B 439 136.773 129.580 215.364 1.00262.85 A N -ATOM 284 N LYS B 440 133.078 136.720 216.747 1.00259.70 A N -ATOM 285 CA LYS B 440 133.461 138.137 216.750 1.00259.70 A C -ATOM 286 C LYS B 440 132.720 138.824 215.605 1.00259.70 A C -ATOM 287 O LYS B 440 131.485 138.735 215.545 1.00259.70 A O -ATOM 288 CB LYS B 440 134.979 138.252 216.720 1.00259.70 A C -ATOM 289 CG LYS B 440 135.651 137.920 218.045 1.00259.70 A C -ATOM 290 CD LYS B 440 135.206 138.874 219.144 1.00259.70 A C -ATOM 291 CE LYS B 440 135.921 138.582 220.453 1.00259.70 A C -ATOM 292 NZ LYS B 440 135.483 139.496 221.543 1.00259.70 A N1+ -ATOM 293 N GLY B 441 133.404 139.503 214.687 1.00259.84 A N -ATOM 294 CA GLY B 441 132.776 140.274 213.643 1.00259.84 A C -ATOM 295 C GLY B 441 132.514 139.569 212.333 1.00259.84 A C -ATOM 296 O GLY B 441 132.047 140.209 211.387 1.00259.84 A O -ATOM 297 N TYR B 442 132.797 138.276 212.227 1.00262.35 A N -ATOM 298 CA TYR B 442 132.601 137.545 210.987 1.00262.35 A C -ATOM 299 C TYR B 442 131.978 136.184 211.268 1.00262.35 A C -ATOM 300 O TYR B 442 132.054 135.658 212.381 1.00262.35 A O -ATOM 301 CB TYR B 442 133.917 137.371 210.214 1.00262.35 A C -ATOM 302 CG TYR B 442 135.031 136.698 210.979 1.00262.35 A C -ATOM 303 CD1 TYR B 442 135.916 137.440 211.750 1.00262.35 A C -ATOM 304 CD2 TYR B 442 135.213 135.322 210.914 1.00262.35 A C -ATOM 305 CE1 TYR B 442 136.943 136.830 212.444 1.00262.35 A C -ATOM 306 CE2 TYR B 442 136.238 134.704 211.605 1.00262.35 A C -ATOM 307 CZ TYR B 442 137.099 135.462 212.367 1.00262.35 A C -ATOM 308 OH TYR B 442 138.122 134.851 213.055 1.00262.35 A O -ATOM 309 N GLU B 443 131.346 135.624 210.240 1.00263.00 A N -ATOM 310 CA GLU B 443 130.700 134.320 210.336 1.00263.00 A C -ATOM 311 C GLU B 443 131.295 133.371 209.304 1.00263.00 A C -ATOM 312 O GLU B 443 131.501 133.747 208.147 1.00263.00 A O -ATOM 313 CB GLU B 443 129.177 134.426 210.158 1.00263.00 A C -ATOM 314 CG GLU B 443 128.657 134.351 208.729 1.00263.00 A C -ATOM 315 CD GLU B 443 127.208 133.894 208.658 1.00263.00 A C -ATOM 316 OE1 GLU B 443 126.516 133.938 209.698 1.00263.00 A O -ATOM 317 OE2 GLU B 443 126.761 133.482 207.566 1.00263.00 A O1- -ATOM 318 N GLU B 444 131.590 132.151 209.732 1.00263.89 A N -ATOM 319 CA GLU B 444 132.161 131.126 208.874 1.00263.89 A C -ATOM 320 C GLU B 444 131.132 130.017 208.684 1.00263.89 A C -ATOM 321 O GLU B 444 130.558 129.516 209.657 1.00263.89 A O -ATOM 322 CB GLU B 444 133.453 130.577 209.476 1.00263.89 A C -ATOM 323 CG GLU B 444 134.445 131.657 209.886 1.00263.89 A C -ATOM 324 CD GLU B 444 135.742 131.088 210.431 1.00263.89 A C -ATOM 325 OE1 GLU B 444 135.735 129.934 210.910 1.00263.89 A O -ATOM 326 OE2 GLU B 444 136.772 131.794 210.377 1.00263.89 A O1- -ATOM 327 N VAL B 445 130.899 129.646 207.431 1.00263.54 A N -ATOM 328 CA VAL B 445 129.944 128.613 207.062 1.00263.54 A C -ATOM 329 C VAL B 445 130.723 127.466 206.442 1.00263.54 A C -ATOM 330 O VAL B 445 131.376 127.637 205.408 1.00263.54 A O -ATOM 331 CB VAL B 445 128.888 129.146 206.087 1.00263.54 A C -ATOM 332 CG1 VAL B 445 127.923 128.041 205.702 1.00263.54 A C -ATOM 333 CG2 VAL B 445 128.157 130.322 206.700 1.00263.54 A C -ATOM 334 N HIS B 446 130.645 126.294 207.054 1.00264.94 A N -ATOM 335 CA HIS B 446 131.423 125.142 206.617 1.00264.94 A C -ATOM 336 C HIS B 446 130.479 124.071 206.095 1.00264.94 A C -ATOM 337 O HIS B 446 129.546 123.660 206.793 1.00264.94 A O -ATOM 338 CB HIS B 446 132.279 124.603 207.759 1.00264.94 A C -ATOM 339 CG HIS B 446 133.055 125.658 208.484 1.00264.94 A C -ATOM 340 CD2 HIS B 446 132.654 126.630 209.337 1.00264.94 A C -ATOM 341 ND1 HIS B 446 134.421 125.795 208.362 1.00264.94 A N -ATOM 342 CE1 HIS B 446 134.828 126.803 209.111 1.00264.94 A C -ATOM 343 NE2 HIS B 446 133.776 127.327 209.714 1.00264.94 A N -ATOM 344 N VAL B 447 130.721 123.628 204.866 1.00262.36 A N -ATOM 345 CA VAL B 447 129.942 122.595 204.211 1.00262.36 A C -ATOM 346 C VAL B 447 130.869 121.433 203.900 1.00262.36 A C -ATOM 347 O VAL B 447 131.617 121.469 202.919 1.00262.36 A O -ATOM 348 CB VAL B 447 129.275 123.126 202.928 1.00262.36 A C -ATOM 349 CG1 VAL B 447 128.392 122.061 202.300 1.00262.36 A C -ATOM 350 CG2 VAL B 447 128.508 124.405 203.209 1.00262.36 A C -ATOM 351 N PRO B 448 130.864 120.385 204.724 1.00261.33 A N -ATOM 352 CA PRO B 448 131.789 119.269 204.515 1.00261.33 A C -ATOM 353 C PRO B 448 131.569 118.579 203.175 1.00261.33 A C -ATOM 354 O PRO B 448 130.483 118.634 202.592 1.00261.33 A O -ATOM 355 CB PRO B 448 131.479 118.329 205.685 1.00261.33 A C -ATOM 356 CG PRO B 448 130.953 119.233 206.747 1.00261.33 A C -ATOM 357 CD PRO B 448 130.197 120.316 206.035 1.00261.33 A C -ATOM 358 N ALA B 449 132.633 117.946 202.690 1.00260.68 A N -ATOM 359 CA ALA B 449 132.599 117.270 201.403 1.00260.68 A C -ATOM 360 C ALA B 449 131.502 116.216 201.373 1.00260.68 A C -ATOM 361 O ALA B 449 131.387 115.394 202.286 1.00260.68 A O -ATOM 362 CB ALA B 449 133.954 116.627 201.124 1.00260.68 A C -ATOM 363 N LEU B 450 130.699 116.243 200.317 1.00258.49 A N -ATOM 364 CA LEU B 450 129.629 115.272 200.156 1.00258.49 A C -ATOM 365 C LEU B 450 130.208 113.949 199.676 1.00258.49 A C -ATOM 366 O LEU B 450 131.012 113.919 198.738 1.00258.49 A O -ATOM 367 CB LEU B 450 128.582 115.790 199.173 1.00258.49 A C -ATOM 368 CG LEU B 450 127.918 117.109 199.576 1.00258.49 A C -ATOM 369 CD1 LEU B 450 126.925 117.565 198.517 1.00258.49 A C -ATOM 370 CD2 LEU B 450 127.239 116.972 200.929 1.00258.49 A C -ATOM 371 N LYS B 451 129.811 112.864 200.329 1.00260.21 A N -ATOM 372 CA LYS B 451 130.297 111.545 199.963 1.00260.21 A C -ATOM 373 C LYS B 451 129.924 111.247 198.512 1.00260.21 A C -ATOM 374 O LYS B 451 128.780 111.500 198.110 1.00260.21 A O -ATOM 375 CB LYS B 451 129.703 110.482 200.886 1.00260.21 A C -ATOM 376 CG LYS B 451 129.973 110.719 202.361 1.00260.21 A C -ATOM 377 CD LYS B 451 131.434 110.480 202.709 1.00260.21 A C -ATOM 378 CE LYS B 451 131.822 109.023 202.508 1.00260.21 A C -ATOM 379 NZ LYS B 451 133.236 108.760 202.896 1.00260.21 A N1+ -ATOM 380 N PRO B 452 130.851 110.735 197.704 1.00260.45 A N -ATOM 381 CA PRO B 452 130.538 110.478 196.292 1.00260.45 A C -ATOM 382 C PRO B 452 129.367 109.518 196.152 1.00260.45 A C -ATOM 383 O PRO B 452 129.207 108.582 196.939 1.00260.45 A O -ATOM 384 CB PRO B 452 131.838 109.877 195.742 1.00260.45 A C -ATOM 385 CG PRO B 452 132.600 109.420 196.949 1.00260.45 A C -ATOM 386 CD PRO B 452 132.235 110.370 198.041 1.00260.45 A C -ATOM 387 N LYS B 453 128.539 109.774 195.144 1.00262.13 A N -ATOM 388 CA LYS B 453 127.302 109.031 194.969 1.00262.13 A C -ATOM 389 C LYS B 453 127.609 107.545 194.800 1.00262.13 A C -ATOM 390 O LYS B 453 128.511 107.189 194.030 1.00262.13 A O -ATOM 391 CB LYS B 453 126.537 109.556 193.752 1.00262.13 A C -ATOM 392 CG LYS B 453 125.234 108.827 193.465 1.00262.13 A C -ATOM 393 CD LYS B 453 124.517 109.426 192.267 1.00262.13 A C -ATOM 394 CE LYS B 453 124.103 110.865 192.530 1.00262.13 A C -ATOM 395 NZ LYS B 453 123.147 110.970 193.666 1.00262.13 A N1+ -ATOM 396 N PRO B 454 126.908 106.662 195.511 1.00265.21 A N -ATOM 397 CA PRO B 454 127.208 105.228 195.406 1.00265.21 A C -ATOM 398 C PRO B 454 127.024 104.732 193.980 1.00265.21 A C -ATOM 399 O PRO B 454 126.047 105.070 193.308 1.00265.21 A O -ATOM 400 CB PRO B 454 126.202 104.585 196.368 1.00265.21 A C -ATOM 401 CG PRO B 454 125.108 105.600 196.512 1.00265.21 A C -ATOM 402 CD PRO B 454 125.791 106.927 196.431 1.00265.21 A C -ATOM 403 N PHE B 455 127.983 103.930 193.522 1.00266.11 A N -ATOM 404 CA PHE B 455 127.935 103.401 192.168 1.00266.11 A C -ATOM 405 C PHE B 455 126.692 102.547 191.969 1.00266.11 A C -ATOM 406 O PHE B 455 126.333 101.732 192.822 1.00266.11 A O -ATOM 407 CB PHE B 455 129.190 102.577 191.872 1.00266.11 A C -ATOM 408 CG PHE B 455 130.325 103.385 191.321 1.00266.11 A C -ATOM 409 CD1 PHE B 455 130.369 103.709 189.977 1.00266.11 A C -ATOM 410 CD2 PHE B 455 131.349 103.819 192.145 1.00266.11 A C -ATOM 411 CE1 PHE B 455 131.410 104.451 189.463 1.00266.11 A C -ATOM 412 CE2 PHE B 455 132.395 104.562 191.637 1.00266.11 A C -ATOM 413 CZ PHE B 455 132.424 104.879 190.296 1.00266.11 A C -ATOM 414 N GLY B 456 126.032 102.746 190.833 1.00271.37 A N -ATOM 415 CA GLY B 456 124.847 101.982 190.520 1.00271.37 A C -ATOM 416 C GLY B 456 125.171 100.586 190.031 1.00271.37 A C -ATOM 417 O GLY B 456 126.328 100.204 189.853 1.00271.37 A O -ATOM 418 N SER B 457 124.113 99.810 189.817 1.00275.67 A N -ATOM 419 CA SER B 457 124.271 98.459 189.303 1.00275.67 A C -ATOM 420 C SER B 457 124.802 98.493 187.874 1.00275.67 A C -ATOM 421 O SER B 457 124.567 99.444 187.123 1.00275.67 A O -ATOM 422 CB SER B 457 122.944 97.704 189.361 1.00275.67 A C -ATOM 423 OG SER B 457 122.516 97.530 190.700 1.00275.67 A O -ATOM 424 N GLU B 458 125.531 97.432 187.511 1.00276.07 A N -ATOM 425 CA GLU B 458 126.241 97.285 186.241 1.00276.07 A C -ATOM 426 C GLU B 458 126.906 98.586 185.799 1.00276.07 A C -ATOM 427 O GLU B 458 126.886 98.937 184.614 1.00276.07 A O -ATOM 428 CB GLU B 458 125.312 96.743 185.140 1.00276.07 A C -ATOM 429 CG GLU B 458 124.118 97.608 184.742 1.00276.07 A C -ATOM 430 CD GLU B 458 122.851 97.238 185.486 1.00276.07 A C -ATOM 431 OE1 GLU B 458 122.925 96.401 186.409 1.00276.07 A O -ATOM 432 OE2 GLU B 458 121.780 97.780 185.141 1.00276.07 A O1- -ATOM 433 N GLU B 459 127.515 99.297 186.745 1.00266.97 A N -ATOM 434 CA GLU B 459 128.229 100.536 186.471 1.00266.97 A C -ATOM 435 C GLU B 459 129.688 100.365 186.861 1.00266.97 A C -ATOM 436 O GLU B 459 129.989 99.908 187.968 1.00266.97 A O -ATOM 437 CB GLU B 459 127.614 101.711 187.233 1.00266.97 A C -ATOM 438 CG GLU B 459 128.357 103.022 187.039 1.00266.97 A C -ATOM 439 CD GLU B 459 127.767 104.151 187.858 1.00266.97 A C -ATOM 440 OE1 GLU B 459 126.748 103.923 188.542 1.00266.97 A O -ATOM 441 OE2 GLU B 459 128.326 105.267 187.820 1.00266.97 A O1- -ATOM 442 N GLN B 460 130.588 100.733 185.953 1.00262.89 A N -ATOM 443 CA GLN B 460 132.014 100.603 186.210 1.00262.89 A C -ATOM 444 C GLN B 460 132.765 101.566 185.304 1.00262.89 A C -ATOM 445 O GLN B 460 132.318 101.873 184.196 1.00262.89 A O -ATOM 446 CB GLN B 460 132.494 99.164 185.984 1.00262.89 A C -ATOM 447 CG GLN B 460 133.905 98.887 186.477 1.00262.89 A C -ATOM 448 CD GLN B 460 134.279 97.423 186.370 1.00262.89 A C -ATOM 449 NE2 GLN B 460 135.494 97.090 186.790 1.00262.89 A N -ATOM 450 OE1 GLN B 460 133.484 96.599 185.918 1.00262.89 A O -ATOM 451 N LEU B 461 133.906 102.039 185.795 1.00263.76 A N -ATOM 452 CA LEU B 461 134.738 102.947 185.022 1.00263.76 A C -ATOM 453 C LEU B 461 135.270 102.251 183.775 1.00263.76 A C -ATOM 454 O LEU B 461 135.604 101.064 183.791 1.00263.76 A O -ATOM 455 CB LEU B 461 135.900 103.466 185.872 1.00263.76 A C -ATOM 456 CG LEU B 461 135.656 104.732 186.701 1.00263.76 A C -ATOM 457 CD1 LEU B 461 134.438 104.596 187.584 1.00263.76 A C -ATOM 458 CD2 LEU B 461 136.882 105.068 187.536 1.00263.76 A C -ATOM 459 N LEU B 462 135.339 103.005 182.685 1.00266.53 A N -ATOM 460 CA LEU B 462 135.747 102.440 181.407 1.00266.53 A C -ATOM 461 C LEU B 462 137.261 102.285 181.361 1.00266.53 A C -ATOM 462 O LEU B 462 137.979 103.275 181.537 1.00266.53 A O -ATOM 463 CB LEU B 462 135.284 103.321 180.257 1.00266.53 A C -ATOM 464 CG LEU B 462 135.468 102.703 178.871 1.00266.53 A C -ATOM 465 CD1 LEU B 462 134.532 101.516 178.696 1.00266.53 A C -ATOM 466 CD2 LEU B 462 135.247 103.736 177.779 1.00266.53 A C -ATOM 467 N PRO B 463 137.782 101.080 181.146 1.00268.19 A N -ATOM 468 CA PRO B 463 139.217 100.940 180.889 1.00268.19 A C -ATOM 469 C PRO B 463 139.602 101.651 179.601 1.00268.19 A C -ATOM 470 O PRO B 463 138.811 101.752 178.661 1.00268.19 A O -ATOM 471 CB PRO B 463 139.414 99.424 180.776 1.00268.19 A C -ATOM 472 CG PRO B 463 138.241 98.834 181.493 1.00268.19 A C -ATOM 473 CD PRO B 463 137.106 99.777 181.241 1.00268.19 A C -ATOM 474 N VAL B 464 140.837 102.156 179.572 1.00270.48 A N -ATOM 475 CA VAL B 464 141.300 102.916 178.414 1.00270.48 A C -ATOM 476 C VAL B 464 141.345 102.029 177.176 1.00270.48 A C -ATOM 477 O VAL B 464 141.053 102.478 176.062 1.00270.48 A O -ATOM 478 CB VAL B 464 142.665 103.562 178.712 1.00270.48 A C -ATOM 479 CG1 VAL B 464 143.269 104.160 177.449 1.00270.48 A C -ATOM 480 CG2 VAL B 464 142.508 104.632 179.779 1.00270.48 A C -ATOM 481 N GLU B 465 141.687 100.753 177.349 1.00271.97 A N -ATOM 482 CA GLU B 465 141.754 99.848 176.208 1.00271.97 A C -ATOM 483 C GLU B 465 140.382 99.495 175.645 1.00271.97 A C -ATOM 484 O GLU B 465 140.314 98.838 174.601 1.00271.97 A O -ATOM 485 CB GLU B 465 142.501 98.567 176.590 1.00271.97 A C -ATOM 486 CG GLU B 465 141.784 97.686 177.602 1.00271.97 A C -ATOM 487 CD GLU B 465 142.041 98.102 179.037 1.00271.97 A C -ATOM 488 OE1 GLU B 465 142.568 99.214 179.256 1.00271.97 A O -ATOM 489 OE2 GLU B 465 141.719 97.313 179.949 1.00271.97 A O1- -ATOM 490 N LYS B 466 139.298 99.908 176.300 1.00267.97 A N -ATOM 491 CA LYS B 466 137.949 99.527 175.903 1.00267.97 A C -ATOM 492 C LYS B 466 137.294 100.501 174.928 1.00267.97 A C -ATOM 493 O LYS B 466 136.143 100.276 174.539 1.00267.97 A O -ATOM 494 CB LYS B 466 137.062 99.383 177.142 1.00267.97 A C -ATOM 495 CG LYS B 466 137.331 98.134 177.958 1.00267.97 A C -ATOM 496 CD LYS B 466 137.031 96.884 177.151 1.00267.97 A C -ATOM 497 CE LYS B 466 136.970 95.658 178.044 1.00267.97 A C -ATOM 498 NZ LYS B 466 135.922 95.799 179.092 1.00267.97 A N1+ -ATOM 499 N LEU B 467 137.978 101.561 174.526 1.00269.26 A N -ATOM 500 CA LEU B 467 137.454 102.543 173.591 1.00269.26 A C -ATOM 501 C LEU B 467 138.096 102.372 172.215 1.00269.26 A C -ATOM 502 O LEU B 467 139.047 101.599 172.054 1.00269.26 A O -ATOM 503 CB LEU B 467 137.680 103.964 174.134 1.00269.26 A C -ATOM 504 CG LEU B 467 139.001 104.401 174.766 1.00269.26 A C -ATOM 505 CD1 LEU B 467 140.100 104.576 173.730 1.00269.26 A C -ATOM 506 CD2 LEU B 467 138.797 105.687 175.557 1.00269.26 A C -ATOM 507 N PRO B 468 137.579 103.058 171.188 1.00269.39 A N -ATOM 508 CA PRO B 468 138.131 102.895 169.836 1.00269.39 A C -ATOM 509 C PRO B 468 139.642 103.078 169.786 1.00269.39 A C -ATOM 510 O PRO B 468 140.227 103.848 170.551 1.00269.39 A O -ATOM 511 CB PRO B 468 137.409 103.981 169.034 1.00269.39 A C -ATOM 512 CG PRO B 468 136.080 104.065 169.681 1.00269.39 A C -ATOM 513 CD PRO B 468 136.300 103.797 171.153 1.00269.39 A C -ATOM 514 N LYS B 469 140.269 102.342 168.863 1.00271.86 A N -ATOM 515 CA LYS B 469 141.726 102.264 168.819 1.00271.86 A C -ATOM 516 C LYS B 469 142.362 103.610 168.492 1.00271.86 A C -ATOM 517 O LYS B 469 143.406 103.957 169.057 1.00271.86 A O -ATOM 518 CB LYS B 469 142.167 101.205 167.811 1.00271.86 A C -ATOM 519 CG LYS B 469 142.489 99.859 168.438 1.00271.86 A C -ATOM 520 CD LYS B 469 143.552 99.999 169.520 1.00271.86 A C -ATOM 521 CE LYS B 469 144.861 100.534 168.955 1.00271.86 A C -ATOM 522 NZ LYS B 469 145.834 100.869 170.032 1.00271.86 A N1+ -ATOM 523 N TYR B 470 141.768 104.373 167.572 1.00270.22 A N -ATOM 524 CA TYR B 470 142.348 105.668 167.231 1.00270.22 A C -ATOM 525 C TYR B 470 142.301 106.626 168.414 1.00270.22 A C -ATOM 526 O TYR B 470 143.175 107.490 168.546 1.00270.22 A O -ATOM 527 CB TYR B 470 141.637 106.271 166.018 1.00270.22 A C -ATOM 528 CG TYR B 470 140.215 106.720 166.279 1.00270.22 A C -ATOM 529 CD1 TYR B 470 139.155 105.829 166.180 1.00270.22 A C -ATOM 530 CD2 TYR B 470 139.933 108.038 166.612 1.00270.22 A C -ATOM 531 CE1 TYR B 470 137.853 106.237 166.413 1.00270.22 A C -ATOM 532 CE2 TYR B 470 138.636 108.454 166.851 1.00270.22 A C -ATOM 533 CZ TYR B 470 137.600 107.551 166.748 1.00270.22 A C -ATOM 534 OH TYR B 470 136.307 107.964 166.982 1.00270.22 A O -ATOM 535 N ALA B 471 141.300 106.484 169.283 1.00270.86 A N -ATOM 536 CA ALA B 471 141.193 107.310 170.476 1.00270.86 A C -ATOM 537 C ALA B 471 142.094 106.841 171.610 1.00270.86 A C -ATOM 538 O ALA B 471 142.229 107.561 172.606 1.00270.86 A O -ATOM 539 CB ALA B 471 139.742 107.351 170.960 1.00270.86 A C -ATOM 540 N GLN B 472 142.701 105.656 171.493 1.00272.10 A N -ATOM 541 CA GLN B 472 143.638 105.201 172.516 1.00272.10 A C -ATOM 542 C GLN B 472 144.805 106.170 172.648 1.00272.10 A C -ATOM 543 O GLN B 472 145.198 106.543 173.759 1.00272.10 A O -ATOM 544 CB GLN B 472 144.143 103.798 172.180 1.00272.10 A C -ATOM 545 CG GLN B 472 143.050 102.759 172.021 1.00272.10 A C -ATOM 546 CD GLN B 472 142.655 102.112 173.328 1.00272.10 A C -ATOM 547 NE2 GLN B 472 141.674 101.220 173.270 1.00272.10 A N -ATOM 548 OE1 GLN B 472 143.227 102.405 174.377 1.00272.10 A O -ATOM 549 N ALA B 473 145.371 106.589 171.519 1.00272.22 A N -ATOM 550 CA ALA B 473 146.358 107.656 171.530 1.00272.22 A C -ATOM 551 C ALA B 473 145.701 108.956 171.972 1.00272.22 A C -ATOM 552 O ALA B 473 144.580 109.273 171.567 1.00272.22 A O -ATOM 553 CB ALA B 473 146.989 107.819 170.148 1.00272.22 A C -ATOM 554 N GLY B 474 146.406 109.712 172.805 1.00271.42 A N -ATOM 555 CA GLY B 474 145.817 110.863 173.452 1.00271.42 A C -ATOM 556 C GLY B 474 145.193 110.579 174.798 1.00271.42 A C -ATOM 557 O GLY B 474 144.564 111.475 175.373 1.00271.42 A O -ATOM 558 N PHE B 475 145.338 109.355 175.315 1.00273.24 A N -ATOM 559 CA PHE B 475 144.890 109.032 176.665 1.00273.24 A C -ATOM 560 C PHE B 475 145.944 108.241 177.432 1.00273.24 A C -ATOM 561 O PHE B 475 145.618 107.620 178.452 1.00273.24 A O -ATOM 562 CB PHE B 475 143.578 108.244 176.642 1.00273.24 A C -ATOM 563 CG PHE B 475 142.352 109.108 176.575 1.00273.24 A C -ATOM 564 CD1 PHE B 475 141.826 109.673 177.725 1.00273.24 A C -ATOM 565 CD2 PHE B 475 141.723 109.349 175.366 1.00273.24 A C -ATOM 566 CE1 PHE B 475 140.698 110.468 177.668 1.00273.24 A C -ATOM 567 CE2 PHE B 475 140.594 110.141 175.304 1.00273.24 A C -ATOM 568 CZ PHE B 475 140.080 110.701 176.456 1.00273.24 A C -ATOM 569 N GLU B 476 147.191 108.244 176.967 1.00274.89 A N -ATOM 570 CA GLU B 476 148.248 107.512 177.643 1.00274.89 A C -ATOM 571 C GLU B 476 148.518 108.114 179.019 1.00274.89 A C -ATOM 572 O GLU B 476 148.284 109.299 179.271 1.00274.89 A O -ATOM 573 CB GLU B 476 149.529 107.516 176.808 1.00274.89 A C -ATOM 574 CG GLU B 476 149.441 106.725 175.510 1.00274.89 A C -ATOM 575 CD GLU B 476 148.883 107.538 174.357 1.00274.89 A C -ATOM 576 OE1 GLU B 476 148.284 108.606 174.607 1.00274.89 A O -ATOM 577 OE2 GLU B 476 149.053 107.110 173.197 1.00274.89 A O1- -ATOM 578 N GLY B 477 149.021 107.273 179.917 1.00272.74 A N -ATOM 579 CA GLY B 477 149.225 107.668 181.291 1.00272.74 A C -ATOM 580 C GLY B 477 147.996 107.566 182.163 1.00272.74 A C -ATOM 581 O GLY B 477 148.082 107.863 183.362 1.00272.74 A O -ATOM 582 N PHE B 478 146.861 107.156 181.606 1.00270.02 A N -ATOM 583 CA PHE B 478 145.622 106.989 182.352 1.00270.02 A C -ATOM 584 C PHE B 478 145.237 105.519 182.363 1.00270.02 A C -ATOM 585 O PHE B 478 145.250 104.862 181.317 1.00270.02 A O -ATOM 586 CB PHE B 478 144.492 107.819 181.741 1.00270.02 A C -ATOM 587 CG PHE B 478 144.700 109.297 181.854 1.00270.02 A C -ATOM 588 CD1 PHE B 478 144.690 109.915 183.092 1.00270.02 A C -ATOM 589 CD2 PHE B 478 144.893 110.072 180.724 1.00270.02 A C -ATOM 590 CE1 PHE B 478 144.878 111.276 183.202 1.00270.02 A C -ATOM 591 CE2 PHE B 478 145.080 111.435 180.827 1.00270.02 A C -ATOM 592 CZ PHE B 478 145.072 112.038 182.068 1.00270.02 A C -ATOM 593 N LYS B 479 144.913 105.003 183.548 1.00267.58 A N -ATOM 594 CA LYS B 479 144.408 103.639 183.637 1.00267.58 A C -ATOM 595 C LYS B 479 142.962 103.560 183.162 1.00267.58 A C -ATOM 596 O LYS B 479 142.604 102.681 182.369 1.00267.58 A O -ATOM 597 CB LYS B 479 144.536 103.125 185.071 1.00267.58 A C -ATOM 598 CG LYS B 479 144.163 101.664 185.237 1.00267.58 A C -ATOM 599 CD LYS B 479 145.013 100.776 184.344 1.00267.58 A C -ATOM 600 CE LYS B 479 144.631 99.315 184.499 1.00267.58 A C -ATOM 601 NZ LYS B 479 143.195 99.084 184.181 1.00267.58 A N1+ -ATOM 602 N THR B 480 142.120 104.483 183.626 1.00265.94 A N -ATOM 603 CA THR B 480 140.697 104.473 183.313 1.00265.94 A C -ATOM 604 C THR B 480 140.179 105.904 183.273 1.00265.94 A C -ATOM 605 O THR B 480 140.774 106.819 183.849 1.00265.94 A O -ATOM 606 CB THR B 480 139.883 103.671 184.341 1.00265.94 A C -ATOM 607 CG2 THR B 480 140.080 102.172 184.165 1.00265.94 A C -ATOM 608 OG1 THR B 480 140.274 104.052 185.666 1.00265.94 A O -ATOM 609 N LEU B 481 139.060 106.083 182.575 1.00265.86 A N -ATOM 610 CA LEU B 481 138.302 107.321 182.660 1.00265.86 A C -ATOM 611 C LEU B 481 137.552 107.375 183.988 1.00265.86 A C -ATOM 612 O LEU B 481 137.264 106.348 184.604 1.00265.86 A O -ATOM 613 CB LEU B 481 137.313 107.431 181.499 1.00265.86 A C -ATOM 614 CG LEU B 481 137.856 107.177 180.090 1.00265.86 A C -ATOM 615 CD1 LEU B 481 136.721 107.122 179.080 1.00265.86 A C -ATOM 616 CD2 LEU B 481 138.866 108.243 179.705 1.00265.86 A C -ATOM 617 N ASN B 482 137.234 108.589 184.433 1.00262.20 A N -ATOM 618 CA ASN B 482 136.531 108.729 185.699 1.00262.20 A C -ATOM 619 C ASN B 482 135.046 108.424 185.515 1.00262.20 A C -ATOM 620 O ASN B 482 134.588 108.052 184.431 1.00262.20 A O -ATOM 621 CB ASN B 482 136.757 110.121 186.293 1.00262.20 A C -ATOM 622 CG ASN B 482 136.204 111.245 185.427 1.00262.20 A C -ATOM 623 ND2 ASN B 482 136.896 112.378 185.431 1.00262.20 A N -ATOM 624 OD1 ASN B 482 135.168 111.108 184.777 1.00262.20 A O -ATOM 625 N ARG B 483 134.283 108.591 186.596 1.00260.16 A N -ATOM 626 CA ARG B 483 132.855 108.290 186.554 1.00260.16 A C -ATOM 627 C ARG B 483 132.135 109.152 185.523 1.00260.16 A C -ATOM 628 O ARG B 483 131.329 108.647 184.731 1.00260.16 A O -ATOM 629 CB ARG B 483 132.246 108.487 187.942 1.00260.16 A C -ATOM 630 CG ARG B 483 130.732 108.408 187.983 1.00260.16 A C -ATOM 631 CD ARG B 483 130.175 109.061 189.241 1.00260.16 A C -ATOM 632 NE ARG B 483 130.562 108.361 190.460 1.00260.16 A N -ATOM 633 CZ ARG B 483 129.801 107.476 191.090 1.00260.16 A C -ATOM 634 NH1 ARG B 483 128.602 107.147 190.637 1.00260.16 A N1+ -ATOM 635 NH2 ARG B 483 130.252 106.908 192.205 1.00260.16 A N -ATOM 636 N ILE B 484 132.430 110.452 185.502 1.00257.95 A N -ATOM 637 CA ILE B 484 131.745 111.364 184.589 1.00257.95 A C -ATOM 638 C ILE B 484 132.116 111.053 183.143 1.00257.95 A C -ATOM 639 O ILE B 484 131.250 110.966 182.261 1.00257.95 A O -ATOM 640 CB ILE B 484 132.068 112.820 184.961 1.00257.95 A C -ATOM 641 CG1 ILE B 484 131.503 113.132 186.345 1.00257.95 A C -ATOM 642 CG2 ILE B 484 131.516 113.774 183.921 1.00257.95 A C -ATOM 643 CD1 ILE B 484 131.603 114.578 186.722 1.00257.95 A C -ATOM 644 N GLN B 485 133.414 110.880 182.881 1.00261.44 A N -ATOM 645 CA GLN B 485 133.854 110.519 181.539 1.00261.44 A C -ATOM 646 C GLN B 485 133.295 109.164 181.126 1.00261.44 A C -ATOM 647 O GLN B 485 132.965 108.951 179.953 1.00261.44 A O -ATOM 648 CB GLN B 485 135.380 110.509 181.474 1.00261.44 A C -ATOM 649 CG GLN B 485 136.029 111.829 181.843 1.00261.44 A C -ATOM 650 CD GLN B 485 137.517 111.688 182.084 1.00261.44 A C -ATOM 651 NE2 GLN B 485 138.155 112.772 182.509 1.00261.44 A N -ATOM 652 OE1 GLN B 485 138.087 110.612 181.895 1.00261.44 A O -ATOM 653 N SER B 486 133.188 108.232 182.075 1.00260.86 A N -ATOM 654 CA SER B 486 132.582 106.940 181.768 1.00260.86 A C -ATOM 655 C SER B 486 131.124 107.105 181.365 1.00260.86 A C -ATOM 656 O SER B 486 130.639 106.419 180.457 1.00260.86 A O -ATOM 657 CB SER B 486 132.705 105.999 182.966 1.00260.86 A C -ATOM 658 OG SER B 486 134.056 105.864 183.367 1.00260.86 A O -ATOM 659 N LYS B 487 130.405 108.005 182.038 1.00257.11 A N -ATOM 660 CA LYS B 487 129.028 108.282 181.646 1.00257.11 A C -ATOM 661 C LYS B 487 128.958 108.865 180.242 1.00257.11 A C -ATOM 662 O LYS B 487 128.098 108.479 179.442 1.00257.11 A O -ATOM 663 CB LYS B 487 128.377 109.243 182.641 1.00257.11 A C -ATOM 664 CG LYS B 487 128.269 108.716 184.056 1.00257.11 A C -ATOM 665 CD LYS B 487 127.308 107.549 184.148 1.00257.11 A C -ATOM 666 CE LYS B 487 126.977 107.248 185.599 1.00257.11 A C -ATOM 667 NZ LYS B 487 126.444 108.451 186.298 1.00257.11 A N1+ -ATOM 668 N LEU B 488 129.854 109.797 179.922 1.00256.04 A N -ATOM 669 CA LEU B 488 129.707 110.602 178.714 1.00256.04 A C -ATOM 670 C LEU B 488 130.471 110.078 177.502 1.00256.04 A C -ATOM 671 O LEU B 488 130.370 110.683 176.428 1.00256.04 A O -ATOM 672 CB LEU B 488 130.137 112.045 178.986 1.00256.04 A C -ATOM 673 CG LEU B 488 129.020 113.011 179.382 1.00256.04 A C -ATOM 674 CD1 LEU B 488 128.524 112.723 180.789 1.00256.04 A C -ATOM 675 CD2 LEU B 488 129.494 114.446 179.253 1.00256.04 A C -ATOM 676 N TYR B 489 131.239 108.993 177.636 1.00256.79 A N -ATOM 677 CA TYR B 489 132.078 108.562 176.520 1.00256.79 A C -ATOM 678 C TYR B 489 131.242 108.118 175.325 1.00256.79 A C -ATOM 679 O TYR B 489 131.614 108.377 174.174 1.00256.79 A O -ATOM 680 CB TYR B 489 133.037 107.457 176.973 1.00256.79 A C -ATOM 681 CG TYR B 489 132.596 106.033 176.705 1.00256.79 A C -ATOM 682 CD1 TYR B 489 131.826 105.337 177.627 1.00256.79 A C -ATOM 683 CD2 TYR B 489 132.985 105.372 175.545 1.00256.79 A C -ATOM 684 CE1 TYR B 489 131.437 104.031 177.392 1.00256.79 A C -ATOM 685 CE2 TYR B 489 132.600 104.068 175.301 1.00256.79 A C -ATOM 686 CZ TYR B 489 131.827 103.402 176.226 1.00256.79 A C -ATOM 687 OH TYR B 489 131.443 102.103 175.985 1.00256.79 A O -ATOM 688 N ARG B 490 130.109 107.457 175.573 1.00254.66 A N -ATOM 689 CA ARG B 490 129.258 107.012 174.473 1.00254.66 A C -ATOM 690 C ARG B 490 128.769 108.194 173.647 1.00254.66 A C -ATOM 691 O ARG B 490 128.942 108.228 172.423 1.00254.66 A O -ATOM 692 CB ARG B 490 128.072 106.218 175.018 1.00254.66 A C -ATOM 693 CG ARG B 490 128.465 104.995 175.817 1.00254.66 A C -ATOM 694 CD ARG B 490 128.323 103.723 175.000 1.00254.66 A C -ATOM 695 NE ARG B 490 128.881 102.573 175.700 1.00254.66 A N -ATOM 696 CZ ARG B 490 128.303 101.966 176.727 1.00254.66 A C -ATOM 697 NH1 ARG B 490 127.140 102.375 177.208 1.00254.66 A N1+ -ATOM 698 NH2 ARG B 490 128.909 100.924 177.289 1.00254.66 A N -ATOM 699 N ALA B 491 128.174 109.187 174.310 1.00251.29 A N -ATOM 700 CA ALA B 491 127.667 110.350 173.594 1.00251.29 A C -ATOM 701 C ALA B 491 128.791 111.150 172.951 1.00251.29 A C -ATOM 702 O ALA B 491 128.593 111.742 171.884 1.00251.29 A O -ATOM 703 CB ALA B 491 126.855 111.235 174.538 1.00251.29 A C -ATOM 704 N ALA B 492 129.972 111.179 173.573 1.00253.19 A N -ATOM 705 CA ALA B 492 131.059 111.991 173.038 1.00253.19 A C -ATOM 706 C ALA B 492 131.687 111.356 171.803 1.00253.19 A C -ATOM 707 O ALA B 492 132.005 112.056 170.835 1.00253.19 A O -ATOM 708 CB ALA B 492 132.117 112.222 174.115 1.00253.19 A C -ATOM 709 N LEU B 493 131.874 110.036 171.812 1.00253.64 A N -ATOM 710 CA LEU B 493 132.669 109.373 170.788 1.00253.64 A C -ATOM 711 C LEU B 493 131.851 108.635 169.739 1.00253.64 A C -ATOM 712 O LEU B 493 132.346 108.426 168.628 1.00253.64 A O -ATOM 713 CB LEU B 493 133.640 108.381 171.437 1.00253.64 A C -ATOM 714 CG LEU B 493 134.982 108.947 171.897 1.00253.64 A C -ATOM 715 CD1 LEU B 493 135.761 107.890 172.660 1.00253.64 A C -ATOM 716 CD2 LEU B 493 135.781 109.450 170.702 1.00253.64 A C -ATOM 717 N GLU B 494 130.628 108.214 170.049 1.00251.96 A N -ATOM 718 CA GLU B 494 129.886 107.369 169.125 1.00251.96 A C -ATOM 719 C GLU B 494 128.791 108.111 168.373 1.00251.96 A C -ATOM 720 O GLU B 494 128.510 107.780 167.217 1.00251.96 A O -ATOM 721 CB GLU B 494 129.284 106.179 169.877 1.00251.96 A C -ATOM 722 CG GLU B 494 130.326 105.361 170.625 1.00251.96 A C -ATOM 723 CD GLU B 494 129.752 104.115 171.262 1.00251.96 A C -ATOM 724 OE1 GLU B 494 128.519 103.931 171.209 1.00251.96 A O -ATOM 725 OE2 GLU B 494 130.537 103.317 171.815 1.00251.96 A O1- -ATOM 726 N THR B 495 128.170 109.110 168.990 1.00247.74 A N -ATOM 727 CA THR B 495 127.095 109.864 168.364 1.00247.74 A C -ATOM 728 C THR B 495 127.562 111.277 168.045 1.00247.74 A C -ATOM 729 O THR B 495 128.336 111.879 168.793 1.00247.74 A O -ATOM 730 CB THR B 495 125.860 109.924 169.267 1.00247.74 A C -ATOM 731 CG2 THR B 495 125.695 108.619 170.024 1.00247.74 A C -ATOM 732 OG1 THR B 495 126.008 110.993 170.209 1.00247.74 A O -ATOM 733 N ASP B 496 127.085 111.799 166.919 1.00244.26 A N -ATOM 734 CA ASP B 496 127.371 113.175 166.515 1.00244.26 A C -ATOM 735 C ASP B 496 126.228 114.095 166.939 1.00244.26 A C -ATOM 736 O ASP B 496 125.511 114.674 166.123 1.00244.26 A O -ATOM 737 CB ASP B 496 127.611 113.242 165.010 1.00244.26 A C -ATOM 738 CG ASP B 496 128.150 114.586 164.565 1.00244.26 A C -ATOM 739 OD1 ASP B 496 129.364 114.824 164.734 1.00244.26 A O -ATOM 740 OD2 ASP B 496 127.360 115.404 164.050 1.00244.26 A O1- -ATOM 741 N GLU B 497 126.064 114.221 168.252 1.00238.30 A N -ATOM 742 CA GLU B 497 124.951 114.948 168.839 1.00238.30 A C -ATOM 743 C GLU B 497 125.470 116.116 169.667 1.00238.30 A C -ATOM 744 O GLU B 497 126.512 116.017 170.321 1.00238.30 A O -ATOM 745 CB GLU B 497 124.093 114.018 169.713 1.00238.30 A C -ATOM 746 CG GLU B 497 122.746 114.588 170.134 1.00238.30 A C -ATOM 747 CD GLU B 497 121.672 114.403 169.079 1.00238.30 A C -ATOM 748 OE1 GLU B 497 122.012 114.333 167.880 1.00238.30 A O -ATOM 749 OE2 GLU B 497 120.483 114.318 169.452 1.00238.30 A O1- -ATOM 750 N ASN B 498 124.738 117.229 169.623 1.00231.74 A N -ATOM 751 CA ASN B 498 125.072 118.377 170.455 1.00231.74 A C -ATOM 752 C ASN B 498 125.027 117.988 171.924 1.00231.74 A C -ATOM 753 O ASN B 498 124.127 117.266 172.362 1.00231.74 A O -ATOM 754 CB ASN B 498 124.103 119.527 170.192 1.00231.74 A C -ATOM 755 CG ASN B 498 124.514 120.376 169.016 1.00231.74 A C -ATOM 756 ND2 ASN B 498 123.540 121.002 168.369 1.00231.74 A N -ATOM 757 OD1 ASN B 498 125.697 120.475 168.693 1.00231.74 A O -ATOM 758 N LEU B 499 125.999 118.470 172.693 1.00235.33 A N -ATOM 759 CA LEU B 499 126.115 118.054 174.083 1.00235.33 A C -ATOM 760 C LEU B 499 126.131 119.254 175.016 1.00235.33 A C -ATOM 761 O LEU B 499 126.599 120.335 174.656 1.00235.33 A O -ATOM 762 CB LEU B 499 127.374 117.213 174.318 1.00235.33 A C -ATOM 763 CG LEU B 499 127.373 115.781 173.780 1.00235.33 A C -ATOM 764 CD1 LEU B 499 128.653 115.058 174.174 1.00235.33 A C -ATOM 765 CD2 LEU B 499 126.157 115.024 174.282 1.00235.33 A C -ATOM 766 N LEU B 500 125.616 119.043 176.225 1.00234.70 A N -ATOM 767 CA LEU B 500 125.699 120.026 177.301 1.00234.70 A C -ATOM 768 C LEU B 500 126.021 119.278 178.585 1.00234.70 A C -ATOM 769 O LEU B 500 125.176 118.544 179.106 1.00234.70 A O -ATOM 770 CB LEU B 500 124.401 120.814 177.448 1.00234.70 A C -ATOM 771 CG LEU B 500 124.391 121.716 178.682 1.00234.70 A C -ATOM 772 CD1 LEU B 500 125.502 122.746 178.584 1.00234.70 A C -ATOM 773 CD2 LEU B 500 123.042 122.389 178.871 1.00234.70 A C -ATOM 774 N LEU B 501 127.232 119.465 179.096 1.00241.33 A N -ATOM 775 CA LEU B 501 127.701 118.771 180.288 1.00241.33 A C -ATOM 776 C LEU B 501 127.732 119.749 181.452 1.00241.33 A C -ATOM 777 O LEU B 501 128.550 120.675 181.466 1.00241.33 A O -ATOM 778 CB LEU B 501 129.086 118.167 180.055 1.00241.33 A C -ATOM 779 CG LEU B 501 129.842 117.712 181.303 1.00241.33 A C -ATOM 780 CD1 LEU B 501 129.041 116.668 182.056 1.00241.33 A C -ATOM 781 CD2 LEU B 501 131.213 117.178 180.927 1.00241.33 A C -ATOM 782 N CYS B 502 126.857 119.534 182.428 1.00242.81 A N -ATOM 783 CA CYS B 502 126.774 120.371 183.622 1.00242.81 A C -ATOM 784 C CYS B 502 127.336 119.566 184.790 1.00242.81 A C -ATOM 785 O CYS B 502 126.638 118.757 185.403 1.00242.81 A O -ATOM 786 CB CYS B 502 125.341 120.817 183.882 1.00242.81 A C -ATOM 787 SG CYS B 502 124.637 121.836 182.570 1.00242.81 A S -ATOM 788 N ALA B 503 128.608 119.799 185.095 1.00244.72 A N -ATOM 789 CA ALA B 503 129.317 119.095 186.149 1.00244.72 A C -ATOM 790 C ALA B 503 130.045 120.089 187.040 1.00244.72 A C -ATOM 791 O ALA B 503 130.382 121.193 186.598 1.00244.72 A O -ATOM 792 CB ALA B 503 130.325 118.096 185.563 1.00244.72 A C -ATOM 793 N PRO B 504 130.291 119.732 188.300 1.00246.34 A N -ATOM 794 CA PRO B 504 131.080 120.612 189.166 1.00246.34 A C -ATOM 795 C PRO B 504 132.490 120.784 188.628 1.00246.34 A C -ATOM 796 O PRO B 504 133.048 119.898 187.980 1.00246.34 A O -ATOM 797 CB PRO B 504 131.078 119.886 190.516 1.00246.34 A C -ATOM 798 CG PRO B 504 130.763 118.469 190.188 1.00246.34 A C -ATOM 799 CD PRO B 504 129.834 118.529 189.015 1.00246.34 A C -ATOM 800 N THR B 505 133.058 121.951 188.903 1.00248.65 A N -ATOM 801 CA THR B 505 134.370 122.297 188.381 1.00248.65 A C -ATOM 802 C THR B 505 135.436 121.341 188.905 1.00248.65 A C -ATOM 803 O THR B 505 135.334 120.803 190.011 1.00248.65 A O -ATOM 804 CB THR B 505 134.707 123.728 188.775 1.00248.65 A C -ATOM 805 CG2 THR B 505 134.320 123.941 190.228 1.00248.65 A C -ATOM 806 OG1 THR B 505 136.109 123.963 188.595 1.00248.65 A O -ATOM 807 N GLY B 506 136.465 121.126 188.090 1.00248.11 A N -ATOM 808 CA GLY B 506 137.515 120.192 188.430 1.00248.11 A C -ATOM 809 C GLY B 506 137.161 118.741 188.214 1.00248.11 A C -ATOM 810 O GLY B 506 137.903 117.863 188.669 1.00248.11 A O -ATOM 811 N ALA B 507 136.050 118.462 187.541 1.00246.18 A N -ATOM 812 CA ALA B 507 135.586 117.100 187.332 1.00246.18 A C -ATOM 813 C ALA B 507 136.047 116.513 186.004 1.00246.18 A C -ATOM 814 O ALA B 507 135.587 115.431 185.627 1.00246.18 A O -ATOM 815 CB ALA B 507 134.062 117.046 187.423 1.00246.18 A C -ATOM 816 N GLY B 508 136.931 117.199 185.287 1.00247.51 A N -ATOM 817 CA GLY B 508 137.482 116.662 184.060 1.00247.51 A C -ATOM 818 C GLY B 508 136.590 116.866 182.854 1.00247.51 A C -ATOM 819 O GLY B 508 136.369 115.938 182.071 1.00247.51 A O -ATOM 820 N LYS B 509 136.067 118.081 182.697 1.00245.50 A N -ATOM 821 CA LYS B 509 135.270 118.391 181.518 1.00245.50 A C -ATOM 822 C LYS B 509 136.140 118.591 180.285 1.00245.50 A C -ATOM 823 O LYS B 509 135.671 118.383 179.160 1.00245.50 A O -ATOM 824 CB LYS B 509 134.409 119.627 181.778 1.00245.50 A C -ATOM 825 CG LYS B 509 133.352 119.414 182.852 1.00245.50 A C -ATOM 826 CD LYS B 509 132.474 120.641 183.035 1.00245.50 A C -ATOM 827 CE LYS B 509 133.247 121.792 183.656 1.00245.50 A C -ATOM 828 NZ LYS B 509 132.365 122.958 183.937 1.00245.50 A N1+ -ATOM 829 N THR B 510 137.402 118.984 180.472 1.00249.39 A N -ATOM 830 CA THR B 510 138.303 119.142 179.336 1.00249.39 A C -ATOM 831 C THR B 510 138.536 117.820 178.617 1.00249.39 A C -ATOM 832 O THR B 510 138.722 117.801 177.395 1.00249.39 A O -ATOM 833 CB THR B 510 139.632 119.735 179.799 1.00249.39 A C -ATOM 834 CG2 THR B 510 139.409 121.102 180.421 1.00249.39 A C -ATOM 835 OG1 THR B 510 140.230 118.868 180.770 1.00249.39 A O -ATOM 836 N ASN B 511 138.528 116.706 179.353 1.00255.10 A N -ATOM 837 CA ASN B 511 138.705 115.407 178.715 1.00255.10 A C -ATOM 838 C ASN B 511 137.491 115.020 177.880 1.00255.10 A C -ATOM 839 O ASN B 511 137.639 114.358 176.849 1.00255.10 A O -ATOM 840 CB ASN B 511 138.996 114.337 179.765 1.00255.10 A C -ATOM 841 CG ASN B 511 140.314 114.567 180.479 1.00255.10 A C -ATOM 842 ND2 ASN B 511 141.056 113.491 180.712 1.00255.10 A N -ATOM 843 OD1 ASN B 511 140.666 115.700 180.808 1.00255.10 A O -ATOM 844 N VAL B 512 136.289 115.413 178.301 1.00253.68 A N -ATOM 845 CA VAL B 512 135.109 115.194 177.469 1.00253.68 A C -ATOM 846 C VAL B 512 135.221 115.985 176.172 1.00253.68 A C -ATOM 847 O VAL B 512 134.886 115.488 175.084 1.00253.68 A O -ATOM 848 CB VAL B 512 133.837 115.559 178.252 1.00253.68 A C -ATOM 849 CG1 VAL B 512 132.620 115.467 177.355 1.00253.68 A C -ATOM 850 CG2 VAL B 512 133.685 114.648 179.455 1.00253.68 A C -ATOM 851 N ALA B 513 135.691 117.230 176.265 1.00256.88 A N -ATOM 852 CA ALA B 513 135.935 118.020 175.066 1.00256.88 A C -ATOM 853 C ALA B 513 136.968 117.347 174.175 1.00256.88 A C -ATOM 854 O ALA B 513 136.834 117.348 172.946 1.00256.88 A O -ATOM 855 CB ALA B 513 136.386 119.429 175.450 1.00256.88 A C -ATOM 856 N LEU B 514 138.006 116.761 174.776 1.00259.32 A N -ATOM 857 CA LEU B 514 138.987 116.038 173.975 1.00259.32 A C -ATOM 858 C LEU B 514 138.369 114.808 173.325 1.00259.32 A C -ATOM 859 O LEU B 514 138.752 114.434 172.217 1.00259.32 A O -ATOM 860 CB LEU B 514 140.193 115.635 174.818 1.00259.32 A C -ATOM 861 CG LEU B 514 141.276 114.976 173.960 1.00259.32 A C -ATOM 862 CD1 LEU B 514 142.326 116.006 173.541 1.00259.32 A C -ATOM 863 CD2 LEU B 514 141.883 113.739 174.617 1.00259.32 A C -ATOM 864 N MET B 515 137.437 114.145 174.009 1.00260.01 A N -ATOM 865 CA MET B 515 136.760 113.003 173.398 1.00260.01 A C -ATOM 866 C MET B 515 135.959 113.435 172.176 1.00260.01 A C -ATOM 867 O MET B 515 135.957 112.750 171.146 1.00260.01 A O -ATOM 868 CB MET B 515 135.859 112.306 174.418 1.00260.01 A C -ATOM 869 CG MET B 515 136.589 111.292 175.288 1.00260.01 A C -ATOM 870 SD MET B 515 135.499 110.303 176.334 1.00260.01 A S -ATOM 871 CE MET B 515 135.077 111.477 177.620 1.00260.01 A C -ATOM 872 N CYS B 516 135.278 114.578 172.271 1.00257.76 A N -ATOM 873 CA CYS B 516 134.579 115.112 171.103 1.00257.76 A C -ATOM 874 C CYS B 516 135.560 115.459 169.983 1.00257.76 A C -ATOM 875 O CYS B 516 135.301 115.183 168.800 1.00257.76 A O -ATOM 876 CB CYS B 516 133.756 116.335 171.500 1.00257.76 A C -ATOM 877 SG CYS B 516 132.495 116.011 172.753 1.00257.76 A S -ATOM 878 N MET B 517 136.694 116.067 170.339 1.00258.97 A N -ATOM 879 CA MET B 517 137.703 116.397 169.337 1.00258.97 A C -ATOM 880 C MET B 517 138.257 115.139 168.683 1.00258.97 A C -ATOM 881 O MET B 517 138.510 115.117 167.474 1.00258.97 A O -ATOM 882 CB MET B 517 138.827 117.219 169.970 1.00258.97 A C -ATOM 883 CG MET B 517 138.386 118.595 170.447 1.00258.97 A C -ATOM 884 SD MET B 517 139.754 119.707 170.835 1.00258.97 A S -ATOM 885 CE MET B 517 140.469 118.904 172.265 1.00258.97 A C -ATOM 886 N LEU B 518 138.455 114.082 169.471 1.00261.42 A N -ATOM 887 CA LEU B 518 138.913 112.808 168.932 1.00261.42 A C -ATOM 888 C LEU B 518 137.874 112.203 168.003 1.00261.42 A C -ATOM 889 O LEU B 518 138.227 111.567 167.010 1.00261.42 A O -ATOM 890 CB LEU B 518 139.240 111.840 170.068 1.00261.42 A C -ATOM 891 CG LEU B 518 140.507 112.121 170.876 1.00261.42 A C -ATOM 892 CD1 LEU B 518 140.772 110.989 171.853 1.00261.42 A C -ATOM 893 CD2 LEU B 518 141.693 112.327 169.950 1.00261.42 A C -ATOM 894 N ARG B 519 136.592 112.371 168.320 1.00254.83 A N -ATOM 895 CA ARG B 519 135.539 111.970 167.391 1.00254.83 A C -ATOM 896 C ARG B 519 135.709 112.672 166.048 1.00254.83 A C -ATOM 897 O ARG B 519 135.750 112.031 164.983 1.00254.83 A O -ATOM 898 CB ARG B 519 134.177 112.299 167.999 1.00254.83 A C -ATOM 899 CG ARG B 519 133.113 111.263 167.763 1.00254.83 A C -ATOM 900 CD ARG B 519 132.413 111.439 166.436 1.00254.83 A C -ATOM 901 NE ARG B 519 131.428 110.386 166.233 1.00254.83 A N -ATOM 902 CZ ARG B 519 130.489 110.405 165.298 1.00254.83 A C -ATOM 903 NH1 ARG B 519 130.364 111.425 164.465 1.00254.83 A N1+ -ATOM 904 NH2 ARG B 519 129.653 109.377 165.197 1.00254.83 A N -ATOM 905 N GLU B 520 135.835 114.001 166.089 1.00259.41 A N -ATOM 906 CA GLU B 520 135.965 114.771 164.854 1.00259.41 A C -ATOM 907 C GLU B 520 137.218 114.371 164.083 1.00259.41 A C -ATOM 908 O GLU B 520 137.205 114.310 162.847 1.00259.41 A O -ATOM 909 CB GLU B 520 135.974 116.268 165.162 1.00259.41 A C -ATOM 910 CG GLU B 520 136.100 117.152 163.930 1.00259.41 A C -ATOM 911 CD GLU B 520 135.025 116.875 162.893 1.00259.41 A C -ATOM 912 OE1 GLU B 520 133.883 116.546 163.281 1.00259.41 A O -ATOM 913 OE2 GLU B 520 135.324 116.985 161.686 1.00259.41 A O1- -ATOM 914 N ILE B 521 138.310 114.101 164.796 1.00262.72 A N -ATOM 915 CA ILE B 521 139.525 113.610 164.152 1.00262.72 A C -ATOM 916 C ILE B 521 139.279 112.244 163.526 1.00262.72 A C -ATOM 917 O ILE B 521 139.717 111.968 162.402 1.00262.72 A O -ATOM 918 CB ILE B 521 140.681 113.564 165.167 1.00262.72 A C -ATOM 919 CG1 ILE B 521 141.020 114.972 165.655 1.00262.72 A C -ATOM 920 CG2 ILE B 521 141.903 112.900 164.555 1.00262.72 A C -ATOM 921 CD1 ILE B 521 141.747 114.993 166.982 1.00262.72 A C -ATOM 922 N GLY B 522 138.567 111.371 164.242 1.00264.24 A N -ATOM 923 CA GLY B 522 138.313 110.032 163.750 1.00264.24 A C -ATOM 924 C GLY B 522 137.450 110.018 162.512 1.00264.24 A C -ATOM 925 O GLY B 522 137.425 109.027 161.777 1.00264.24 A O -ATOM 926 N LYS B 523 136.729 111.106 162.261 1.00262.52 A N -ATOM 927 CA LYS B 523 136.041 111.219 160.982 1.00262.52 A C -ATOM 928 C LYS B 523 137.026 111.404 159.828 1.00262.52 A C -ATOM 929 O LYS B 523 136.615 111.444 158.664 1.00262.52 A O -ATOM 930 CB LYS B 523 135.033 112.369 161.019 1.00262.52 A C -ATOM 931 CG LYS B 523 133.849 112.110 161.937 1.00262.52 A C -ATOM 932 CD LYS B 523 132.851 113.253 161.901 1.00262.52 A C -ATOM 933 CE LYS B 523 132.240 113.418 160.519 1.00262.52 A C -ATOM 934 NZ LYS B 523 131.220 114.503 160.492 1.00262.52 A N1+ -ATOM 935 N HIS B 524 138.322 111.519 160.127 1.00265.06 A N -ATOM 936 CA HIS B 524 139.348 111.739 159.106 1.00265.06 A C -ATOM 937 C HIS B 524 140.576 110.859 159.350 1.00265.06 A C -ATOM 938 O HIS B 524 141.714 111.328 159.331 1.00265.06 A O -ATOM 939 CB HIS B 524 139.757 113.211 159.052 1.00265.06 A C -ATOM 940 CG HIS B 524 138.623 114.146 158.768 1.00265.06 A C -ATOM 941 CD2 HIS B 524 137.923 114.970 159.584 1.00265.06 A C -ATOM 942 ND1 HIS B 524 138.097 114.318 157.507 1.00265.06 A N -ATOM 943 CE1 HIS B 524 137.117 115.203 157.558 1.00265.06 A C -ATOM 944 NE2 HIS B 524 136.992 115.614 158.807 1.00265.06 A N -ATOM 945 N ILE B 525 140.363 109.559 159.583 1.00270.22 A N -ATOM 946 CA ILE B 525 141.491 108.651 159.814 1.00270.22 A C -ATOM 947 C ILE B 525 142.208 108.262 158.527 1.00270.22 A C -ATOM 948 O ILE B 525 143.292 107.669 158.587 1.00270.22 A O -ATOM 949 CB ILE B 525 140.997 107.418 160.599 1.00270.22 A C -ATOM 950 CG1 ILE B 525 140.380 107.867 161.916 1.00270.22 A C -ATOM 951 CG2 ILE B 525 142.136 106.469 160.953 1.00270.22 A C -ATOM 952 CD1 ILE B 525 141.380 108.527 162.848 1.00270.22 A C -ATOM 953 N ASN B 526 141.645 108.589 157.365 1.00276.83 A N -ATOM 954 CA ASN B 526 142.344 108.488 156.072 1.00276.83 A C -ATOM 955 C ASN B 526 142.814 107.045 155.890 1.00276.83 A C -ATOM 956 O ASN B 526 141.993 106.121 156.010 1.00276.83 A O -ATOM 957 CB ASN B 526 143.439 109.553 156.034 1.00276.83 A C -ATOM 958 CG ASN B 526 144.066 109.702 154.659 1.00276.83 A C -ATOM 959 ND2 ASN B 526 145.331 110.108 154.629 1.00276.83 A N -ATOM 960 OD1 ASN B 526 143.424 109.455 153.640 1.00276.83 A O -ATOM 961 N MET B 527 144.092 106.801 155.603 1.00280.51 A N -ATOM 962 CA MET B 527 144.619 105.452 155.468 1.00280.51 A C -ATOM 963 C MET B 527 146.054 105.436 155.974 1.00280.51 A C -ATOM 964 O MET B 527 146.744 106.459 155.951 1.00280.51 A O -ATOM 965 CB MET B 527 144.561 104.967 154.014 1.00280.51 A C -ATOM 966 CG MET B 527 144.189 103.503 153.853 1.00280.51 A C -ATOM 967 SD MET B 527 142.513 103.156 154.421 1.00280.51 A S -ATOM 968 CE MET B 527 142.308 101.463 153.872 1.00280.51 A C -ATOM 969 N ASP B 528 146.494 104.260 156.428 1.00280.78 A N -ATOM 970 CA ASP B 528 147.848 104.066 156.956 1.00280.78 A C -ATOM 971 C ASP B 528 148.125 104.998 158.138 1.00280.78 A C -ATOM 972 O ASP B 528 149.201 105.587 158.254 1.00280.78 A O -ATOM 973 CB ASP B 528 148.900 104.238 155.855 1.00280.78 A C -ATOM 974 CG ASP B 528 150.292 103.822 156.300 1.00280.78 A C -ATOM 975 OD1 ASP B 528 150.478 102.641 156.661 1.00280.78 A O -ATOM 976 OD2 ASP B 528 151.198 104.682 156.291 1.00280.78 A O1- -ATOM 977 N GLY B 529 147.140 105.136 159.020 1.00277.30 A N -ATOM 978 CA GLY B 529 147.328 105.885 160.254 1.00277.30 A C -ATOM 979 C GLY B 529 147.716 107.337 160.072 1.00277.30 A C -ATOM 980 O GLY B 529 148.544 107.855 160.830 1.00277.30 A O -ATOM 981 N THR B 530 147.135 108.007 159.082 1.00275.93 A N -ATOM 982 CA THR B 530 147.367 109.424 158.851 1.00275.93 A C -ATOM 983 C THR B 530 146.054 110.178 159.014 1.00275.93 A C -ATOM 984 O THR B 530 144.972 109.593 158.972 1.00275.93 A O -ATOM 985 CB THR B 530 147.950 109.681 157.455 1.00275.93 A C -ATOM 986 CG2 THR B 530 149.166 108.798 157.214 1.00275.93 A C -ATOM 987 OG1 THR B 530 146.957 109.398 156.460 1.00275.93 A O -ATOM 988 N ILE B 531 146.153 111.489 159.204 1.00268.74 A N -ATOM 989 CA ILE B 531 144.987 112.334 159.423 1.00268.74 A C -ATOM 990 C ILE B 531 144.939 113.397 158.336 1.00268.74 A C -ATOM 991 O ILE B 531 145.960 114.017 158.016 1.00268.74 A O -ATOM 992 CB ILE B 531 145.006 112.984 160.822 1.00268.74 A C -ATOM 993 CG1 ILE B 531 145.245 111.925 161.901 1.00268.74 A C -ATOM 994 CG2 ILE B 531 143.700 113.715 161.087 1.00268.74 A C -ATOM 995 CD1 ILE B 531 144.168 110.864 161.968 1.00268.74 A C -ATOM 996 N ASN B 532 143.754 113.602 157.765 1.00267.16 A N -ATOM 997 CA ASN B 532 143.553 114.660 156.779 1.00267.16 A C -ATOM 998 C ASN B 532 143.640 116.001 157.495 1.00267.16 A C -ATOM 999 O ASN B 532 142.679 116.455 158.119 1.00267.16 A O -ATOM 1000 CB ASN B 532 142.215 114.490 156.072 1.00267.16 A C -ATOM 1001 CG ASN B 532 142.190 113.281 155.158 1.00267.16 A C -ATOM 1002 ND2 ASN B 532 140.995 112.865 154.756 1.00267.16 A N -ATOM 1003 OD1 ASN B 532 143.235 112.732 154.812 1.00267.16 A O -ATOM 1004 N VAL B 533 144.809 116.638 157.400 1.00265.81 A N -ATOM 1005 CA VAL B 533 145.088 117.830 158.193 1.00265.81 A C -ATOM 1006 C VAL B 533 144.235 119.006 157.730 1.00265.81 A C -ATOM 1007 O VAL B 533 143.742 119.793 158.548 1.00265.81 A O -ATOM 1008 CB VAL B 533 146.592 118.153 158.134 1.00265.81 A C -ATOM 1009 CG1 VAL B 533 146.886 119.483 158.800 1.00265.81 A C -ATOM 1010 CG2 VAL B 533 147.395 117.038 158.788 1.00265.81 A C -ATOM 1011 N ASP B 534 144.035 119.142 156.420 1.00262.87 A N -ATOM 1012 CA ASP B 534 143.368 120.304 155.848 1.00262.87 A C -ATOM 1013 C ASP B 534 141.873 120.094 155.639 1.00262.87 A C -ATOM 1014 O ASP B 534 141.233 120.915 154.975 1.00262.87 A O -ATOM 1015 CB ASP B 534 144.027 120.686 154.521 1.00262.87 A C -ATOM 1016 CG ASP B 534 145.478 121.093 154.687 1.00262.87 A C -ATOM 1017 OD1 ASP B 534 145.819 121.668 155.742 1.00262.87 A O -ATOM 1018 OD2 ASP B 534 146.278 120.839 153.763 1.00262.87 A O1- -ATOM 1019 N ASP B 535 141.302 119.022 156.185 1.00263.69 A N -ATOM 1020 CA ASP B 535 139.896 118.719 155.953 1.00263.69 A C -ATOM 1021 C ASP B 535 138.961 119.280 157.016 1.00263.69 A C -ATOM 1022 O ASP B 535 137.751 119.355 156.772 1.00263.69 A O -ATOM 1023 CB ASP B 535 139.688 117.205 155.859 1.00263.69 A C -ATOM 1024 CG ASP B 535 139.647 116.712 154.427 1.00263.69 A C -ATOM 1025 OD1 ASP B 535 139.378 117.532 153.525 1.00263.69 A O -ATOM 1026 OD2 ASP B 535 139.873 115.505 154.203 1.00263.69 A O1- -ATOM 1027 N PHE B 536 139.475 119.680 158.176 1.00256.68 A N -ATOM 1028 CA PHE B 536 138.602 120.079 159.270 1.00256.68 A C -ATOM 1029 C PHE B 536 139.297 121.113 160.141 1.00256.68 A C -ATOM 1030 O PHE B 536 140.520 121.270 160.103 1.00256.68 A O -ATOM 1031 CB PHE B 536 138.194 118.875 160.126 1.00256.68 A C -ATOM 1032 CG PHE B 536 139.313 118.328 160.964 1.00256.68 A C -ATOM 1033 CD1 PHE B 536 140.256 117.478 160.414 1.00256.68 A C -ATOM 1034 CD2 PHE B 536 139.424 118.668 162.303 1.00256.68 A C -ATOM 1035 CE1 PHE B 536 141.288 116.976 161.182 1.00256.68 A C -ATOM 1036 CE2 PHE B 536 140.454 118.170 163.075 1.00256.68 A C -ATOM 1037 CZ PHE B 536 141.387 117.322 162.514 1.00256.68 A C -ATOM 1038 N LYS B 537 138.490 121.819 160.931 1.00246.08 A N -ATOM 1039 CA LYS B 537 138.985 122.693 161.982 1.00246.08 A C -ATOM 1040 C LYS B 537 138.064 122.586 163.188 1.00246.08 A C -ATOM 1041 O LYS B 537 136.860 122.354 163.051 1.00246.08 A O -ATOM 1042 CB LYS B 537 139.087 124.152 161.519 1.00246.08 A C -ATOM 1043 CG LYS B 537 140.227 124.408 160.547 1.00246.08 A C -ATOM 1044 CD LYS B 537 140.334 125.874 160.175 1.00246.08 A C -ATOM 1045 CE LYS B 537 141.440 126.094 159.160 1.00246.08 A C -ATOM 1046 NZ LYS B 537 142.746 125.573 159.651 1.00246.08 A N1+ -ATOM 1047 N ILE B 538 138.645 122.758 164.372 1.00245.91 A N -ATOM 1048 CA ILE B 538 137.916 122.703 165.633 1.00245.91 A C -ATOM 1049 C ILE B 538 138.141 124.017 166.364 1.00245.91 A C -ATOM 1050 O ILE B 538 139.273 124.509 166.428 1.00245.91 A O -ATOM 1051 CB ILE B 538 138.362 121.511 166.501 1.00245.91 A C -ATOM 1052 CG1 ILE B 538 138.046 120.193 165.794 1.00245.91 A C -ATOM 1053 CG2 ILE B 538 137.695 121.558 167.865 1.00245.91 A C -ATOM 1054 CD1 ILE B 538 138.437 118.969 166.589 1.00245.91 A C -ATOM 1055 N ILE B 539 137.064 124.599 166.883 1.00236.05 A N -ATOM 1056 CA ILE B 539 137.122 125.858 167.616 1.00236.05 A C -ATOM 1057 C ILE B 539 136.832 125.567 169.080 1.00236.05 A C -ATOM 1058 O ILE B 539 135.761 125.046 169.419 1.00236.05 A O -ATOM 1059 CB ILE B 539 136.134 126.888 167.053 1.00236.05 A C -ATOM 1060 CG1 ILE B 539 136.389 127.108 165.562 1.00236.05 A C -ATOM 1061 CG2 ILE B 539 136.256 128.200 167.809 1.00236.05 A C -ATOM 1062 CD1 ILE B 539 137.747 127.691 165.257 1.00236.05 A C -ATOM 1063 N TYR B 540 137.783 125.905 169.945 1.00236.48 A N -ATOM 1064 CA TYR B 540 137.649 125.764 171.386 1.00236.48 A C -ATOM 1065 C TYR B 540 137.588 127.156 171.999 1.00236.48 A C -ATOM 1066 O TYR B 540 138.558 127.921 171.916 1.00236.48 A O -ATOM 1067 CB TYR B 540 138.816 124.967 171.965 1.00236.48 A C -ATOM 1068 CG TYR B 540 138.641 124.592 173.416 1.00236.48 A C -ATOM 1069 CD1 TYR B 540 137.982 123.426 173.773 1.00236.48 A C -ATOM 1070 CD2 TYR B 540 139.140 125.399 174.428 1.00236.48 A C -ATOM 1071 CE1 TYR B 540 137.822 123.075 175.096 1.00236.48 A C -ATOM 1072 CE2 TYR B 540 138.985 125.057 175.753 1.00236.48 A C -ATOM 1073 CZ TYR B 540 138.325 123.895 176.082 1.00236.48 A C -ATOM 1074 OH TYR B 540 138.169 123.551 177.404 1.00236.48 A O -ATOM 1075 N ILE B 541 136.457 127.472 172.619 1.00229.51 A N -ATOM 1076 CA ILE B 541 136.211 128.780 173.206 1.00229.51 A C -ATOM 1077 C ILE B 541 136.483 128.687 174.699 1.00229.51 A C -ATOM 1078 O ILE B 541 135.888 127.858 175.397 1.00229.51 A O -ATOM 1079 CB ILE B 541 134.775 129.251 172.936 1.00229.51 A C -ATOM 1080 CG1 ILE B 541 134.533 129.374 171.432 1.00229.51 A C -ATOM 1081 CG2 ILE B 541 134.508 130.571 173.637 1.00229.51 A C -ATOM 1082 CD1 ILE B 541 135.455 130.351 170.750 1.00229.51 A C -ATOM 1083 N ALA B 542 137.380 129.538 175.193 1.00225.46 A N -ATOM 1084 CA ALA B 542 137.726 129.559 176.601 1.00225.46 A C -ATOM 1085 C ALA B 542 137.538 130.960 177.166 1.00225.46 A C -ATOM 1086 O ALA B 542 137.731 131.947 176.451 1.00225.46 A O -ATOM 1087 CB ALA B 542 139.174 129.108 176.822 1.00225.46 A C -ATOM 1088 N PRO B 543 137.178 131.080 178.428 1.00226.60 A N -ATOM 1089 CA PRO B 543 136.802 132.393 178.960 1.00226.60 A C -ATOM 1090 C PRO B 543 137.983 133.267 179.362 1.00226.60 A C -ATOM 1091 O PRO B 543 137.879 134.496 179.326 1.00226.60 A O -ATOM 1092 CB PRO B 543 135.949 132.031 180.176 1.00226.60 A C -ATOM 1093 CG PRO B 543 136.539 130.745 180.640 1.00226.60 A C -ATOM 1094 CD PRO B 543 136.929 130.001 179.398 1.00226.60 A C -ATOM 1095 N MET B 544 139.096 132.659 179.757 1.00236.20 A N -ATOM 1096 CA MET B 544 140.259 133.394 180.240 1.00236.20 A C -ATOM 1097 C MET B 544 141.465 133.067 179.373 1.00236.20 A C -ATOM 1098 O MET B 544 141.693 131.900 179.035 1.00236.20 A O -ATOM 1099 CB MET B 544 140.551 133.065 181.705 1.00236.20 A C -ATOM 1100 CG MET B 544 139.508 133.589 182.675 1.00236.20 A C -ATOM 1101 SD MET B 544 139.276 135.368 182.511 1.00236.20 A S -ATOM 1102 CE MET B 544 138.084 135.684 183.809 1.00236.20 A C -ATOM 1103 N ARG B 545 142.229 134.101 179.012 1.00241.70 A N -ATOM 1104 CA ARG B 545 143.391 133.909 178.145 1.00241.70 A C -ATOM 1105 C ARG B 545 144.445 133.038 178.817 1.00241.70 A C -ATOM 1106 O ARG B 545 145.089 132.199 178.171 1.00241.70 A O -ATOM 1107 CB ARG B 545 143.991 135.263 177.760 1.00241.70 A C -ATOM 1108 CG ARG B 545 143.017 136.224 177.101 1.00241.70 A C -ATOM 1109 CD ARG B 545 143.750 137.434 176.541 1.00241.70 A C -ATOM 1110 NE ARG B 545 144.732 137.055 175.532 1.00241.70 A N -ATOM 1111 CZ ARG B 545 145.538 137.906 174.913 1.00241.70 A C -ATOM 1112 NH1 ARG B 545 145.504 139.203 175.170 1.00241.70 A N1+ -ATOM 1113 NH2 ARG B 545 146.403 137.444 174.014 1.00241.70 A N -ATOM 1114 N SER B 546 144.654 133.248 180.119 1.00244.62 A N -ATOM 1115 CA SER B 546 145.584 132.405 180.859 1.00244.62 A C -ATOM 1116 C SER B 546 145.157 130.948 180.810 1.00244.62 A C -ATOM 1117 O SER B 546 146.002 130.048 180.864 1.00244.62 A O -ATOM 1118 CB SER B 546 145.694 132.884 182.308 1.00244.62 A C -ATOM 1119 OG SER B 546 144.422 132.915 182.931 1.00244.62 A O -ATOM 1120 N LEU B 547 143.851 130.694 180.706 1.00246.59 A N -ATOM 1121 CA LEU B 547 143.390 129.342 180.423 1.00246.59 A C -ATOM 1122 C LEU B 547 143.636 128.958 178.975 1.00246.59 A C -ATOM 1123 O LEU B 547 143.903 127.788 178.691 1.00246.59 A O -ATOM 1124 CB LEU B 547 141.901 129.196 180.737 1.00246.59 A C -ATOM 1125 CG LEU B 547 141.343 127.803 180.420 1.00246.59 A C -ATOM 1126 CD1 LEU B 547 141.922 126.759 181.376 1.00246.59 A C -ATOM 1127 CD2 LEU B 547 139.817 127.769 180.405 1.00246.59 A C -ATOM 1128 N VAL B 548 143.533 129.915 178.052 1.00245.13 A N -ATOM 1129 CA VAL B 548 143.724 129.603 176.640 1.00245.13 A C -ATOM 1130 C VAL B 548 145.126 129.063 176.403 1.00245.13 A C -ATOM 1131 O VAL B 548 145.316 128.079 175.677 1.00245.13 A O -ATOM 1132 CB VAL B 548 143.442 130.846 175.777 1.00245.13 A C -ATOM 1133 CG1 VAL B 548 143.855 130.594 174.341 1.00245.13 A C -ATOM 1134 CG2 VAL B 548 141.972 131.220 175.855 1.00245.13 A C -ATOM 1135 N GLN B 549 146.128 129.692 177.016 1.00243.55 A N -ATOM 1136 CA GLN B 549 147.504 129.248 176.816 1.00243.55 A C -ATOM 1137 C GLN B 549 147.725 127.844 177.370 1.00243.55 A C -ATOM 1138 O GLN B 549 148.373 127.006 176.726 1.00243.55 A O -ATOM 1139 CB GLN B 549 148.463 130.250 177.455 1.00243.55 A C -ATOM 1140 CG GLN B 549 148.351 131.638 176.849 1.00243.55 A C -ATOM 1141 CD GLN B 549 148.897 132.719 177.754 1.00243.55 A C -ATOM 1142 NE2 GLN B 549 148.615 133.971 177.414 1.00243.55 A N -ATOM 1143 OE1 GLN B 549 149.560 132.434 178.750 1.00243.55 A O -ATOM 1144 N GLU B 550 147.188 127.563 178.560 1.00251.69 A N -ATOM 1145 CA GLU B 550 147.341 126.230 179.134 1.00251.69 A C -ATOM 1146 C GLU B 550 146.586 125.190 178.319 1.00251.69 A C -ATOM 1147 O GLU B 550 147.051 124.055 178.171 1.00251.69 A O -ATOM 1148 CB GLU B 550 146.871 126.221 180.587 1.00251.69 A C -ATOM 1149 CG GLU B 550 147.334 125.004 181.383 1.00251.69 A C -ATOM 1150 CD GLU B 550 146.415 123.811 181.244 1.00251.69 A C -ATOM 1151 OE1 GLU B 550 145.199 124.014 181.055 1.00251.69 A O -ATOM 1152 OE2 GLU B 550 146.911 122.667 181.326 1.00251.69 A O1- -ATOM 1153 N MET B 551 145.415 125.553 177.792 1.00251.69 A N -ATOM 1154 CA MET B 551 144.690 124.652 176.906 1.00251.69 A C -ATOM 1155 C MET B 551 145.511 124.338 175.667 1.00251.69 A C -ATOM 1156 O MET B 551 145.585 123.182 175.239 1.00251.69 A O -ATOM 1157 CB MET B 551 143.348 125.267 176.510 1.00251.69 A C -ATOM 1158 CG MET B 551 142.309 125.304 177.617 1.00251.69 A C -ATOM 1159 SD MET B 551 141.702 123.669 178.068 1.00251.69 A S -ATOM 1160 CE MET B 551 142.357 123.514 179.726 1.00251.69 A C -ATOM 1161 N VAL B 552 146.143 125.359 175.085 1.00250.09 A N -ATOM 1162 CA VAL B 552 146.980 125.145 173.909 1.00250.09 A C -ATOM 1163 C VAL B 552 148.115 124.187 174.238 1.00250.09 A C -ATOM 1164 O VAL B 552 148.368 123.221 173.510 1.00250.09 A O -ATOM 1165 CB VAL B 552 147.512 126.488 173.378 1.00250.09 A C -ATOM 1166 CG1 VAL B 552 148.607 126.254 172.350 1.00250.09 A C -ATOM 1167 CG2 VAL B 552 146.383 127.300 172.773 1.00250.09 A C -ATOM 1168 N GLY B 553 148.801 124.428 175.357 1.00254.67 A N -ATOM 1169 CA GLY B 553 149.914 123.562 175.722 1.00254.67 A C -ATOM 1170 C GLY B 553 149.481 122.130 175.976 1.00254.67 A C -ATOM 1171 O GLY B 553 150.084 121.180 175.461 1.00254.67 A O -ATOM 1172 N SER B 554 148.414 121.955 176.759 1.00255.85 A N -ATOM 1173 CA SER B 554 147.951 120.615 177.098 1.00255.85 A C -ATOM 1174 C SER B 554 147.466 119.865 175.865 1.00255.85 A C -ATOM 1175 O SER B 554 147.772 118.680 175.698 1.00255.85 A O -ATOM 1176 CB SER B 554 146.842 120.691 178.148 1.00255.85 A C -ATOM 1177 OG SER B 554 145.706 121.367 177.640 1.00255.85 A O -ATOM 1178 N PHE B 555 146.715 120.534 174.987 1.00255.74 A N -ATOM 1179 CA PHE B 555 146.209 119.862 173.797 1.00255.74 A C -ATOM 1180 C PHE B 555 147.320 119.571 172.798 1.00255.74 A C -ATOM 1181 O PHE B 555 147.256 118.564 172.084 1.00255.74 A O -ATOM 1182 CB PHE B 555 145.105 120.700 173.155 1.00255.74 A C -ATOM 1183 CG PHE B 555 143.819 120.695 173.930 1.00255.74 A C -ATOM 1184 CD1 PHE B 555 143.556 119.693 174.851 1.00255.74 A C -ATOM 1185 CD2 PHE B 555 142.873 121.687 173.739 1.00255.74 A C -ATOM 1186 CE1 PHE B 555 142.373 119.682 175.566 1.00255.74 A C -ATOM 1187 CE2 PHE B 555 141.688 121.681 174.452 1.00255.74 A C -ATOM 1188 CZ PHE B 555 141.438 120.677 175.366 1.00255.74 A C -ATOM 1189 N GLY B 556 148.340 120.430 172.725 1.00256.22 A N -ATOM 1190 CA GLY B 556 149.496 120.105 171.910 1.00256.22 A C -ATOM 1191 C GLY B 556 150.238 118.892 172.433 1.00256.22 A C -ATOM 1192 O GLY B 556 150.713 118.060 171.656 1.00256.22 A O -ATOM 1193 N LYS B 557 150.349 118.774 173.758 1.00256.51 A N -ATOM 1194 CA LYS B 557 150.991 117.598 174.336 1.00256.51 A C -ATOM 1195 C LYS B 557 150.165 116.335 174.104 1.00256.51 A C -ATOM 1196 O LYS B 557 150.717 115.276 173.783 1.00256.51 A O -ATOM 1197 CB LYS B 557 151.238 117.815 175.828 1.00256.51 A C -ATOM 1198 CG LYS B 557 152.266 118.894 176.132 1.00256.51 A C -ATOM 1199 CD LYS B 557 152.488 119.044 177.629 1.00256.51 A C -ATOM 1200 CE LYS B 557 153.491 120.146 177.936 1.00256.51 A C -ATOM 1201 NZ LYS B 557 154.827 119.870 177.340 1.00256.51 A N1+ -ATOM 1202 N ARG B 558 148.842 116.426 174.259 1.00258.71 A N -ATOM 1203 CA ARG B 558 147.993 115.244 174.147 1.00258.71 A C -ATOM 1204 C ARG B 558 147.830 114.789 172.699 1.00258.71 A C -ATOM 1205 O ARG B 558 147.917 113.589 172.412 1.00258.71 A O -ATOM 1206 CB ARG B 558 146.624 115.521 174.773 1.00258.71 A C -ATOM 1207 CG ARG B 558 146.667 115.844 176.258 1.00258.71 A C -ATOM 1208 CD ARG B 558 145.307 116.305 176.765 1.00258.71 A C -ATOM 1209 NE ARG B 558 144.496 115.188 177.236 1.00258.71 A N -ATOM 1210 CZ ARG B 558 143.236 115.286 177.642 1.00258.71 A C -ATOM 1211 NH1 ARG B 558 142.578 116.435 177.584 1.00258.71 A N1+ -ATOM 1212 NH2 ARG B 558 142.622 114.204 178.119 1.00258.71 A N -ATOM 1213 N LEU B 559 147.600 115.724 171.777 1.00262.58 A N -ATOM 1214 CA LEU B 559 147.308 115.402 170.386 1.00262.58 A C -ATOM 1215 C LEU B 559 148.547 115.449 169.499 1.00262.58 A C -ATOM 1216 O LEU B 559 148.422 115.581 168.276 1.00262.58 A O -ATOM 1217 CB LEU B 559 146.236 116.349 169.843 1.00262.58 A C -ATOM 1218 CG LEU B 559 144.889 116.335 170.567 1.00262.58 A C -ATOM 1219 CD1 LEU B 559 143.958 117.392 169.995 1.00262.58 A C -ATOM 1220 CD2 LEU B 559 144.253 114.958 170.481 1.00262.58 A C -ATOM 1221 N ALA B 560 149.738 115.350 170.091 1.00262.78 A N -ATOM 1222 CA ALA B 560 150.967 115.426 169.308 1.00262.78 A C -ATOM 1223 C ALA B 560 151.094 114.247 168.350 1.00262.78 A C -ATOM 1224 O ALA B 560 151.520 114.418 167.202 1.00262.78 A O -ATOM 1225 CB ALA B 560 152.176 115.495 170.239 1.00262.78 A C -ATOM 1226 N THR B 561 150.728 113.044 168.803 1.00264.24 A N -ATOM 1227 CA THR B 561 150.916 111.843 167.996 1.00264.24 A C -ATOM 1228 C THR B 561 150.066 111.842 166.732 1.00264.24 A C -ATOM 1229 O THR B 561 150.372 111.096 165.797 1.00264.24 A O -ATOM 1230 CB THR B 561 150.599 110.596 168.822 1.00264.24 A C -ATOM 1231 CG2 THR B 561 151.551 110.485 170.002 1.00264.24 A C -ATOM 1232 OG1 THR B 561 149.251 110.669 169.305 1.00264.24 A O -ATOM 1233 N TYR B 562 149.014 112.651 166.682 1.00266.34 A N -ATOM 1234 CA TYR B 562 148.138 112.710 165.522 1.00266.34 A C -ATOM 1235 C TYR B 562 148.635 113.670 164.450 1.00266.34 A C -ATOM 1236 O TYR B 562 147.999 113.779 163.396 1.00266.34 A O -ATOM 1237 CB TYR B 562 146.724 113.110 165.953 1.00266.34 A C -ATOM 1238 CG TYR B 562 146.044 112.101 166.850 1.00266.34 A C -ATOM 1239 CD1 TYR B 562 146.335 112.041 168.207 1.00266.34 A C -ATOM 1240 CD2 TYR B 562 145.105 111.215 166.341 1.00266.34 A C -ATOM 1241 CE1 TYR B 562 145.714 111.122 169.030 1.00266.34 A C -ATOM 1242 CE2 TYR B 562 144.478 110.294 167.156 1.00266.34 A C -ATOM 1243 CZ TYR B 562 144.786 110.251 168.499 1.00266.34 A C -ATOM 1244 OH TYR B 562 144.162 109.335 169.313 1.00266.34 A O -ATOM 1245 N GLY B 563 149.749 114.356 164.684 1.00265.36 A N -ATOM 1246 CA GLY B 563 150.211 115.360 163.739 1.00265.36 A C -ATOM 1247 C GLY B 563 149.248 116.518 163.590 1.00265.36 A C -ATOM 1248 O GLY B 563 149.018 116.995 162.472 1.00265.36 A O -ATOM 1249 N ILE B 564 148.678 116.981 164.699 1.00263.04 A N -ATOM 1250 CA ILE B 564 147.664 118.028 164.699 1.00263.04 A C -ATOM 1251 C ILE B 564 148.179 119.195 165.525 1.00263.04 A C -ATOM 1252 O ILE B 564 148.657 119.004 166.650 1.00263.04 A O -ATOM 1253 CB ILE B 564 146.322 117.513 165.248 1.00263.04 A C -ATOM 1254 CG1 ILE B 564 145.825 116.339 164.403 1.00263.04 A C -ATOM 1255 CG2 ILE B 564 145.296 118.629 165.271 1.00263.04 A C -ATOM 1256 CD1 ILE B 564 144.491 115.795 164.836 1.00263.04 A C -ATOM 1257 N THR B 565 148.079 120.399 164.971 1.00256.45 A N -ATOM 1258 CA THR B 565 148.626 121.597 165.589 1.00256.45 A C -ATOM 1259 C THR B 565 147.513 122.416 166.230 1.00256.45 A C -ATOM 1260 O THR B 565 146.480 122.670 165.602 1.00256.45 A O -ATOM 1261 CB THR B 565 149.372 122.445 164.559 1.00256.45 A C -ATOM 1262 CG2 THR B 565 150.550 121.670 163.992 1.00256.45 A C -ATOM 1263 OG1 THR B 565 148.481 122.797 163.493 1.00256.45 A O -ATOM 1264 N VAL B 566 147.732 122.827 167.476 1.00251.10 A N -ATOM 1265 CA VAL B 566 146.808 123.676 168.215 1.00251.10 A C -ATOM 1266 C VAL B 566 147.527 124.977 168.545 1.00251.10 A C -ATOM 1267 O VAL B 566 148.732 124.978 168.821 1.00251.10 A O -ATOM 1268 CB VAL B 566 146.287 122.980 169.492 1.00251.10 A C -ATOM 1269 CG1 VAL B 566 145.812 121.573 169.169 1.00251.10 A C -ATOM 1270 CG2 VAL B 566 147.354 122.933 170.568 1.00251.10 A C -ATOM 1271 N ALA B 567 146.802 126.092 168.471 1.00246.99 A N -ATOM 1272 CA ALA B 567 147.425 127.389 168.687 1.00246.99 A C -ATOM 1273 C ALA B 567 146.389 128.402 169.148 1.00246.99 A C -ATOM 1274 O ALA B 567 145.202 128.295 168.827 1.00246.99 A O -ATOM 1275 CB ALA B 567 148.122 127.894 167.418 1.00246.99 A C -ATOM 1276 N GLU B 568 146.861 129.387 169.908 1.00243.10 A N -ATOM 1277 CA GLU B 568 146.022 130.496 170.336 1.00243.10 A C -ATOM 1278 C GLU B 568 145.764 131.448 169.173 1.00243.10 A C -ATOM 1279 O GLU B 568 146.609 131.635 168.294 1.00243.10 A O -ATOM 1280 CB GLU B 568 146.685 131.238 171.497 1.00243.10 A C -ATOM 1281 CG GLU B 568 145.893 132.414 172.042 1.00243.10 A C -ATOM 1282 CD GLU B 568 146.544 133.035 173.261 1.00243.10 A C -ATOM 1283 OE1 GLU B 568 147.580 132.506 173.717 1.00243.10 A O -ATOM 1284 OE2 GLU B 568 146.021 134.051 173.764 1.00243.10 A O1- -ATOM 1285 N LEU B 569 144.581 132.055 169.175 1.00236.29 A N -ATOM 1286 CA LEU B 569 144.138 132.926 168.095 1.00236.29 A C -ATOM 1287 C LEU B 569 144.603 134.370 168.259 1.00236.29 A C -ATOM 1288 O LEU B 569 144.308 135.203 167.396 1.00236.29 A O -ATOM 1289 CB LEU B 569 142.607 132.870 167.990 1.00236.29 A C -ATOM 1290 CG LEU B 569 141.878 133.527 166.816 1.00236.29 A C -ATOM 1291 CD1 LEU B 569 142.594 133.224 165.519 1.00236.29 A C -ATOM 1292 CD2 LEU B 569 140.432 133.062 166.753 1.00236.29 A C -ATOM 1293 N THR B 570 145.337 134.686 169.321 1.00240.58 A N -ATOM 1294 CA THR B 570 145.717 136.070 169.574 1.00240.58 A C -ATOM 1295 C THR B 570 146.633 136.598 168.473 1.00240.58 A C -ATOM 1296 O THR B 570 147.368 135.847 167.827 1.00240.58 A O -ATOM 1297 CB THR B 570 146.410 136.196 170.931 1.00240.58 A C -ATOM 1298 CG2 THR B 570 147.715 135.410 170.942 1.00240.58 A C -ATOM 1299 OG1 THR B 570 146.689 137.575 171.199 1.00240.58 A O -ATOM 1300 N GLY B 571 146.566 137.906 168.251 1.00240.87 A N -ATOM 1301 CA GLY B 571 147.410 138.587 167.294 1.00240.87 A C -ATOM 1302 C GLY B 571 146.610 139.490 166.380 1.00240.87 A C -ATOM 1303 O GLY B 571 145.398 139.648 166.514 1.00240.87 A O -ATOM 1304 N ASP B 572 147.323 140.098 165.436 1.00244.04 A N -ATOM 1305 CA ASP B 572 146.685 140.938 164.434 1.00244.04 A C -ATOM 1306 C ASP B 572 145.819 140.089 163.512 1.00244.04 A C -ATOM 1307 O ASP B 572 146.064 138.896 163.318 1.00244.04 A O -ATOM 1308 CB ASP B 572 147.739 141.699 163.625 1.00244.04 A C -ATOM 1309 CG ASP B 572 147.135 142.756 162.709 1.00244.04 A C -ATOM 1310 OD1 ASP B 572 146.302 142.408 161.845 1.00244.04 A O -ATOM 1311 OD2 ASP B 572 147.495 143.942 162.857 1.00244.04 A O1- -ATOM 1312 N HIS B 573 144.797 140.726 162.934 1.00240.45 A N -ATOM 1313 CA HIS B 573 143.845 140.002 162.098 1.00240.45 A C -ATOM 1314 C HIS B 573 144.538 139.319 160.926 1.00240.45 A C -ATOM 1315 O HIS B 573 144.233 138.164 160.604 1.00240.45 A O -ATOM 1316 CB HIS B 573 142.762 140.956 161.595 1.00240.45 A C -ATOM 1317 CG HIS B 573 141.826 140.339 160.604 1.00240.45 A C -ATOM 1318 CD2 HIS B 573 141.257 139.111 160.559 1.00240.45 A C -ATOM 1319 ND1 HIS B 573 141.370 141.013 159.492 1.00240.45 A N -ATOM 1320 CE1 HIS B 573 140.563 140.226 158.802 1.00240.45 A C -ATOM 1321 NE2 HIS B 573 140.478 139.067 159.428 1.00240.45 A N -ATOM 1322 N GLN B 574 145.469 140.015 160.271 1.00246.33 A N -ATOM 1323 CA GLN B 574 146.242 139.384 159.207 1.00246.33 A C -ATOM 1324 C GLN B 574 147.079 138.235 159.754 1.00246.33 A C -ATOM 1325 O GLN B 574 147.146 137.156 159.153 1.00246.33 A O -ATOM 1326 CB GLN B 574 147.130 140.418 158.515 1.00246.33 A C -ATOM 1327 CG GLN B 574 148.071 139.815 157.488 1.00246.33 A C -ATOM 1328 CD GLN B 574 147.344 138.964 156.465 1.00246.33 A C -ATOM 1329 NE2 GLN B 574 147.889 137.787 156.179 1.00246.33 A N -ATOM 1330 OE1 GLN B 574 146.300 139.356 155.941 1.00246.33 A O -ATOM 1331 N LEU B 575 147.726 138.453 160.901 1.00248.14 A N -ATOM 1332 CA LEU B 575 148.414 137.365 161.586 1.00248.14 A C -ATOM 1333 C LEU B 575 147.435 136.265 161.970 1.00248.14 A C -ATOM 1334 O LEU B 575 147.752 135.074 161.866 1.00248.14 A O -ATOM 1335 CB LEU B 575 149.140 137.905 162.820 1.00248.14 A C -ATOM 1336 CG LEU B 575 149.651 136.910 163.864 1.00248.14 A C -ATOM 1337 CD1 LEU B 575 150.641 135.926 163.258 1.00248.14 A C -ATOM 1338 CD2 LEU B 575 150.277 137.653 165.035 1.00248.14 A C -ATOM 1339 N CYS B 576 146.232 136.647 162.405 1.00246.54 A N -ATOM 1340 CA CYS B 576 145.204 135.659 162.715 1.00246.54 A C -ATOM 1341 C CYS B 576 144.812 134.862 161.478 1.00246.54 A C -ATOM 1342 O CYS B 576 144.543 133.658 161.568 1.00246.54 A O -ATOM 1343 CB CYS B 576 143.979 136.343 163.321 1.00246.54 A C -ATOM 1344 SG CYS B 576 144.252 137.072 164.948 1.00246.54 A S -ATOM 1345 N LYS B 577 144.763 135.516 160.314 1.00244.41 A N -ATOM 1346 CA LYS B 577 144.418 134.812 159.082 1.00244.41 A C -ATOM 1347 C LYS B 577 145.375 133.656 158.823 1.00244.41 A C -ATOM 1348 O LYS B 577 144.946 132.526 158.560 1.00244.41 A O -ATOM 1349 CB LYS B 577 144.425 135.778 157.897 1.00244.41 A C -ATOM 1350 CG LYS B 577 143.123 136.520 157.663 1.00244.41 A C -ATOM 1351 CD LYS B 577 142.927 136.773 156.174 1.00244.41 A C -ATOM 1352 CE LYS B 577 141.826 137.785 155.910 1.00244.41 A C -ATOM 1353 NZ LYS B 577 142.239 139.158 156.308 1.00244.41 A N1+ -ATOM 1354 N GLU B 578 146.680 133.920 158.893 1.00248.00 A N -ATOM 1355 CA GLU B 578 147.654 132.867 158.630 1.00248.00 A C -ATOM 1356 C GLU B 578 147.675 131.836 159.751 1.00248.00 A C -ATOM 1357 O GLU B 578 147.858 130.639 159.495 1.00248.00 A O -ATOM 1358 CB GLU B 578 149.042 133.470 158.420 1.00248.00 A C -ATOM 1359 CG GLU B 578 150.124 132.433 158.166 1.00248.00 A C -ATOM 1360 CD GLU B 578 149.685 131.360 157.184 1.00248.00 A C -ATOM 1361 OE1 GLU B 578 149.159 131.708 156.105 1.00248.00 A O -ATOM 1362 OE2 GLU B 578 149.855 130.164 157.500 1.00248.00 A O1- -ATOM 1363 N GLU B 579 147.491 132.275 160.998 1.00250.63 A N -ATOM 1364 CA GLU B 579 147.453 131.332 162.113 1.00250.63 A C -ATOM 1365 C GLU B 579 146.331 130.319 161.933 1.00250.63 A C -ATOM 1366 O GLU B 579 146.530 129.113 162.117 1.00250.63 A O -ATOM 1367 CB GLU B 579 147.280 132.078 163.436 1.00250.63 A C -ATOM 1368 CG GLU B 579 148.501 132.845 163.899 1.00250.63 A C -ATOM 1369 CD GLU B 579 148.423 133.202 165.367 1.00250.63 A C -ATOM 1370 OE1 GLU B 579 148.211 132.284 166.186 1.00250.63 A O -ATOM 1371 OE2 GLU B 579 148.562 134.396 165.703 1.00250.63 A O1- -ATOM 1372 N ILE B 580 145.138 130.796 161.571 1.00247.60 A N -ATOM 1373 CA ILE B 580 144.000 129.899 161.397 1.00247.60 A C -ATOM 1374 C ILE B 580 144.252 128.927 160.255 1.00247.60 A C -ATOM 1375 O ILE B 580 143.989 127.723 160.373 1.00247.60 A O -ATOM 1376 CB ILE B 580 142.713 130.706 161.164 1.00247.60 A C -ATOM 1377 CG1 ILE B 580 142.363 131.521 162.408 1.00247.60 A C -ATOM 1378 CG2 ILE B 580 141.596 129.767 160.796 1.00247.60 A C -ATOM 1379 CD1 ILE B 580 141.369 132.630 162.148 1.00247.60 A C -ATOM 1380 N SER B 581 144.759 129.434 159.130 1.00249.50 A N -ATOM 1381 CA SER B 581 145.028 128.574 157.984 1.00249.50 A C -ATOM 1382 C SER B 581 146.023 127.478 158.340 1.00249.50 A C -ATOM 1383 O SER B 581 145.949 126.363 157.810 1.00249.50 A O -ATOM 1384 CB SER B 581 145.544 129.412 156.815 1.00249.50 A C -ATOM 1385 OG SER B 581 145.822 128.600 155.690 1.00249.50 A O -ATOM 1386 N ALA B 582 146.960 127.776 159.241 1.00250.05 A N -ATOM 1387 CA ALA B 582 147.990 126.805 159.592 1.00250.05 A C -ATOM 1388 C ALA B 582 147.441 125.690 160.477 1.00250.05 A C -ATOM 1389 O ALA B 582 147.719 124.509 160.244 1.00250.05 A O -ATOM 1390 CB ALA B 582 149.157 127.515 160.281 1.00250.05 A C -ATOM 1391 N THR B 583 146.655 126.040 161.490 1.00251.80 A N -ATOM 1392 CA THR B 583 146.325 125.110 162.561 1.00251.80 A C -ATOM 1393 C THR B 583 144.954 124.473 162.354 1.00251.80 A C -ATOM 1394 O THR B 583 144.149 124.904 161.525 1.00251.80 A O -ATOM 1395 CB THR B 583 146.372 125.817 163.917 1.00251.80 A C -ATOM 1396 CG2 THR B 583 147.633 126.653 164.026 1.00251.80 A C -ATOM 1397 OG1 THR B 583 145.228 126.669 164.049 1.00251.80 A O -ATOM 1398 N GLN B 584 144.698 123.428 163.138 1.00255.03 A N -ATOM 1399 CA GLN B 584 143.444 122.685 163.102 1.00255.03 A C -ATOM 1400 C GLN B 584 142.556 122.944 164.308 1.00255.03 A C -ATOM 1401 O GLN B 584 141.335 123.021 164.160 1.00255.03 A O -ATOM 1402 CB GLN B 584 143.717 121.179 162.998 1.00255.03 A C -ATOM 1403 CG GLN B 584 144.392 120.749 161.705 1.00255.03 A C -ATOM 1404 CD GLN B 584 145.879 121.041 161.694 1.00255.03 A C -ATOM 1405 NE2 GLN B 584 146.288 121.995 160.865 1.00255.03 A N -ATOM 1406 OE1 GLN B 584 146.652 120.420 162.424 1.00255.03 A O -ATOM 1407 N ILE B 585 143.132 123.072 165.499 1.00251.23 A N -ATOM 1408 CA ILE B 585 142.387 123.415 166.705 1.00251.23 A C -ATOM 1409 C ILE B 585 142.779 124.830 167.102 1.00251.23 A C -ATOM 1410 O ILE B 585 143.965 125.123 167.303 1.00251.23 A O -ATOM 1411 CB ILE B 585 142.651 122.424 167.850 1.00251.23 A C -ATOM 1412 CG1 ILE B 585 141.816 121.153 167.678 1.00251.23 A C -ATOM 1413 CG2 ILE B 585 142.349 123.067 169.196 1.00251.23 A C -ATOM 1414 CD1 ILE B 585 142.368 120.175 166.672 1.00251.23 A C -ATOM 1415 N ILE B 586 141.786 125.706 167.205 1.00241.98 A N -ATOM 1416 CA ILE B 586 141.989 127.108 167.544 1.00241.98 A C -ATOM 1417 C ILE B 586 141.347 127.358 168.897 1.00241.98 A C -ATOM 1418 O ILE B 586 140.125 127.243 169.038 1.00241.98 A O -ATOM 1419 CB ILE B 586 141.384 128.038 166.483 1.00241.98 A C -ATOM 1420 CG1 ILE B 586 141.957 127.724 165.105 1.00241.98 A C -ATOM 1421 CG2 ILE B 586 141.622 129.492 166.852 1.00241.98 A C -ATOM 1422 CD1 ILE B 586 141.200 128.381 163.993 1.00241.98 A C -ATOM 1423 N VAL B 587 142.157 127.726 169.882 1.00239.02 A N -ATOM 1424 CA VAL B 587 141.678 128.027 171.225 1.00239.02 A C -ATOM 1425 C VAL B 587 141.686 129.538 171.390 1.00239.02 A C -ATOM 1426 O VAL B 587 142.727 130.184 171.214 1.00239.02 A O -ATOM 1427 CB VAL B 587 142.536 127.349 172.299 1.00239.02 A C -ATOM 1428 CG1 VAL B 587 141.927 127.570 173.671 1.00239.02 A C -ATOM 1429 CG2 VAL B 587 142.672 125.866 171.999 1.00239.02 A C -ATOM 1430 N CYS B 588 140.530 130.103 171.726 1.00227.65 A N -ATOM 1431 CA CYS B 588 140.421 131.555 171.807 1.00227.65 A C -ATOM 1432 C CYS B 588 139.326 131.937 172.791 1.00227.65 A C -ATOM 1433 O CYS B 588 138.494 131.116 173.180 1.00227.65 A O -ATOM 1434 CB CYS B 588 140.147 132.168 170.432 1.00227.65 A C -ATOM 1435 SG CYS B 588 138.703 131.489 169.598 1.00227.65 A S -ATOM 1436 N THR B 589 139.347 133.217 173.193 1.00211.01 A N -ATOM 1437 CA THR B 589 138.370 133.871 174.045 1.00211.01 A C -ATOM 1438 C THR B 589 137.123 134.224 173.243 1.00211.01 A C -ATOM 1439 O THR B 589 137.196 134.398 172.022 1.00211.01 A O -ATOM 1440 CB THR B 589 138.960 135.137 174.651 1.00211.01 A C -ATOM 1441 CG2 THR B 589 140.264 134.823 175.344 1.00211.01 A C -ATOM 1442 OG1 THR B 589 139.199 136.097 173.615 1.00211.01 A O -ATOM 1443 N PRO B 590 135.961 134.324 173.896 1.00201.78 A N -ATOM 1444 CA PRO B 590 134.742 134.673 173.149 1.00201.78 A C -ATOM 1445 C PRO B 590 134.860 135.986 172.401 1.00201.78 A C -ATOM 1446 O PRO B 590 134.401 136.096 171.258 1.00201.78 A O -ATOM 1447 CB PRO B 590 133.672 134.729 174.246 1.00201.78 A C -ATOM 1448 CG PRO B 590 134.209 133.895 175.349 1.00201.78 A C -ATOM 1449 CD PRO B 590 135.687 134.103 175.325 1.00201.78 A C -ATOM 1450 N GLU B 591 135.491 136.987 173.015 1.00199.54 A N -ATOM 1451 CA GLU B 591 135.642 138.281 172.361 1.00199.54 A C -ATOM 1452 C GLU B 591 136.522 138.168 171.127 1.00199.54 A C -ATOM 1453 O GLU B 591 136.241 138.781 170.094 1.00199.54 A O -ATOM 1454 CB GLU B 591 136.217 139.301 173.343 1.00199.54 A C -ATOM 1455 CG GLU B 591 135.268 139.708 174.462 1.00199.54 A C -ATOM 1456 CD GLU B 591 135.071 138.626 175.513 1.00199.54 A C -ATOM 1457 OE1 GLU B 591 135.633 137.519 175.364 1.00199.54 A O -ATOM 1458 OE2 GLU B 591 134.349 138.887 176.499 1.00199.54 A O1- -ATOM 1459 N LYS B 592 137.602 137.390 171.218 1.00204.15 A N -ATOM 1460 CA LYS B 592 138.513 137.257 170.086 1.00204.15 A C -ATOM 1461 C LYS B 592 137.827 136.580 168.908 1.00204.15 A C -ATOM 1462 O LYS B 592 137.905 137.056 167.768 1.00204.15 A O -ATOM 1463 CB LYS B 592 139.757 136.478 170.504 1.00204.15 A C -ATOM 1464 CG LYS B 592 140.812 136.404 169.421 1.00204.15 A C -ATOM 1465 CD LYS B 592 141.220 137.797 168.976 1.00204.15 A C -ATOM 1466 CE LYS B 592 142.206 137.744 167.825 1.00204.15 A C -ATOM 1467 NZ LYS B 592 142.651 139.108 167.425 1.00204.15 A N1+ -ATOM 1468 N TRP B 593 137.147 135.463 169.162 1.00199.04 A N -ATOM 1469 CA TRP B 593 136.437 134.784 168.087 1.00199.04 A C -ATOM 1470 C TRP B 593 135.349 135.675 167.510 1.00199.04 A C -ATOM 1471 O TRP B 593 135.159 135.727 166.289 1.00199.04 A O -ATOM 1472 CB TRP B 593 135.843 133.475 168.592 1.00199.04 A C -ATOM 1473 CG TRP B 593 135.080 132.736 167.551 1.00199.04 A C -ATOM 1474 CD1 TRP B 593 133.739 132.503 167.531 1.00199.04 A C -ATOM 1475 CD2 TRP B 593 135.609 132.135 166.367 1.00199.04 A C -ATOM 1476 CE2 TRP B 593 134.529 131.549 165.679 1.00199.04 A C -ATOM 1477 CE3 TRP B 593 136.891 132.031 165.823 1.00199.04 A C -ATOM 1478 NE1 TRP B 593 133.398 131.788 166.412 1.00199.04 A N -ATOM 1479 CZ2 TRP B 593 134.692 130.871 164.476 1.00199.04 A C -ATOM 1480 CZ3 TRP B 593 137.050 131.357 164.631 1.00199.04 A C -ATOM 1481 CH2 TRP B 593 135.958 130.786 163.968 1.00199.04 A C -ATOM 1482 N ASP B 594 134.633 136.395 168.375 1.00186.74 A N -ATOM 1483 CA ASP B 594 133.563 137.263 167.900 1.00186.74 A C -ATOM 1484 C ASP B 594 134.104 138.392 167.033 1.00186.74 A C -ATOM 1485 O ASP B 594 133.514 138.721 165.999 1.00186.74 A O -ATOM 1486 CB ASP B 594 132.781 137.824 169.085 1.00186.74 A C -ATOM 1487 CG ASP B 594 131.503 138.517 168.662 1.00186.74 A C -ATOM 1488 OD1 ASP B 594 131.053 138.293 167.520 1.00186.74 A O -ATOM 1489 OD2 ASP B 594 130.954 139.294 169.470 1.00186.74 A O1- -ATOM 1490 N ILE B 595 135.222 139.003 167.432 1.00183.72 A N -ATOM 1491 CA ILE B 595 135.767 140.097 166.634 1.00183.72 A C -ATOM 1492 C ILE B 595 136.323 139.575 165.320 1.00183.72 A C -ATOM 1493 O ILE B 595 136.210 140.242 164.284 1.00183.72 A O -ATOM 1494 CB ILE B 595 136.821 140.899 167.426 1.00183.72 A C -ATOM 1495 CG1 ILE B 595 137.181 142.184 166.683 1.00183.72 A C -ATOM 1496 CG2 ILE B 595 138.080 140.100 167.671 1.00183.72 A C -ATOM 1497 CD1 ILE B 595 137.998 143.142 167.511 1.00183.72 A C -ATOM 1498 N ILE B 596 136.922 138.382 165.326 1.00194.50 A N -ATOM 1499 CA ILE B 596 137.393 137.805 164.072 1.00194.50 A C -ATOM 1500 C ILE B 596 136.219 137.536 163.142 1.00194.50 A C -ATOM 1501 O ILE B 596 136.295 137.783 161.932 1.00194.50 A O -ATOM 1502 CB ILE B 596 138.216 136.533 164.341 1.00194.50 A C -ATOM 1503 CG1 ILE B 596 139.506 136.891 165.079 1.00194.50 A C -ATOM 1504 CG2 ILE B 596 138.531 135.821 163.041 1.00194.50 A C -ATOM 1505 CD1 ILE B 596 140.360 137.907 164.354 1.00194.50 A C -ATOM 1506 N THR B 597 135.112 137.035 163.692 1.00187.54 A N -ATOM 1507 CA THR B 597 133.931 136.797 162.872 1.00187.54 A C -ATOM 1508 C THR B 597 133.359 138.100 162.328 1.00187.54 A C -ATOM 1509 O THR B 597 132.962 138.171 161.159 1.00187.54 A O -ATOM 1510 CB THR B 597 132.878 136.041 163.677 1.00187.54 A C -ATOM 1511 CG2 THR B 597 131.719 135.651 162.784 1.00187.54 A C -ATOM 1512 OG1 THR B 597 133.462 134.854 164.226 1.00187.54 A O -ATOM 1513 N ARG B 598 133.309 139.144 163.159 1.00172.90 A N -ATOM 1514 CA ARG B 598 132.802 140.433 162.698 1.00172.90 A C -ATOM 1515 C ARG B 598 133.668 140.997 161.583 1.00172.90 A C -ATOM 1516 O ARG B 598 133.152 141.529 160.595 1.00172.90 A O -ATOM 1517 CB ARG B 598 132.729 141.426 163.856 1.00172.90 A C -ATOM 1518 CG ARG B 598 131.635 141.153 164.863 1.00172.90 A C -ATOM 1519 CD ARG B 598 131.476 142.334 165.803 1.00172.90 A C -ATOM 1520 NE ARG B 598 130.487 142.080 166.840 1.00172.90 A N -ATOM 1521 CZ ARG B 598 130.051 142.995 167.694 1.00172.90 A C -ATOM 1522 NH1 ARG B 598 130.482 144.244 167.647 1.00172.90 A N1+ -ATOM 1523 NH2 ARG B 598 129.159 142.648 168.616 1.00172.90 A N -ATOM 1524 N LYS B 599 134.991 140.892 161.725 1.00181.61 A N -ATOM 1525 CA LYS B 599 135.897 141.386 160.696 1.00181.61 A C -ATOM 1526 C LYS B 599 135.828 140.573 159.412 1.00181.61 A C -ATOM 1527 O LYS B 599 136.380 141.008 158.397 1.00181.61 A O -ATOM 1528 CB LYS B 599 137.335 141.394 161.217 1.00181.61 A C -ATOM 1529 CG LYS B 599 137.595 142.398 162.326 1.00181.61 A C -ATOM 1530 CD LYS B 599 139.046 142.360 162.772 1.00181.61 A C -ATOM 1531 CE LYS B 599 139.300 143.337 163.907 1.00181.61 A C -ATOM 1532 NZ LYS B 599 139.018 144.738 163.499 1.00181.61 A N1+ -ATOM 1533 N GLY B 600 135.171 139.418 159.429 1.00191.61 A N -ATOM 1534 CA GLY B 600 135.114 138.568 158.261 1.00191.61 A C -ATOM 1535 C GLY B 600 136.297 137.646 158.086 1.00191.61 A C -ATOM 1536 O GLY B 600 136.409 137.002 157.038 1.00191.61 A O -ATOM 1537 N GLY B 601 137.185 137.558 159.079 1.00205.43 A N -ATOM 1538 CA GLY B 601 138.339 136.685 158.964 1.00205.43 A C -ATOM 1539 C GLY B 601 138.006 135.211 159.020 1.00205.43 A C -ATOM 1540 O GLY B 601 138.821 134.386 158.596 1.00205.43 A O -ATOM 1541 N GLU B 602 136.829 134.860 159.533 1.00208.32 A N -ATOM 1542 CA GLU B 602 136.411 133.467 159.603 1.00208.32 A C -ATOM 1543 C GLU B 602 135.766 132.977 158.317 1.00208.32 A C -ATOM 1544 O GLU B 602 135.423 131.794 158.228 1.00208.32 A O -ATOM 1545 CB GLU B 602 135.446 133.264 160.773 1.00208.32 A C -ATOM 1546 CG GLU B 602 134.175 134.084 160.670 1.00208.32 A C -ATOM 1547 CD GLU B 602 133.061 133.358 159.949 1.00208.32 A C -ATOM 1548 OE1 GLU B 602 133.113 132.114 159.878 1.00208.32 A O -ATOM 1549 OE2 GLU B 602 132.134 134.032 159.453 1.00208.32 A O1- -ATOM 1550 N ARG B 603 135.606 133.853 157.325 1.00197.25 A N -ATOM 1551 CA ARG B 603 134.827 133.512 156.140 1.00197.25 A C -ATOM 1552 C ARG B 603 135.475 132.388 155.338 1.00197.25 A C -ATOM 1553 O ARG B 603 134.779 131.494 154.845 1.00197.25 A O -ATOM 1554 CB ARG B 603 134.647 134.755 155.270 1.00197.25 A C -ATOM 1555 CG ARG B 603 133.511 134.654 154.276 1.00197.25 A C -ATOM 1556 CD ARG B 603 132.193 135.079 154.899 1.00197.25 A C -ATOM 1557 NE ARG B 603 132.150 136.514 155.153 1.00197.25 A N -ATOM 1558 CZ ARG B 603 131.049 137.186 155.462 1.00197.25 A C -ATOM 1559 NH1 ARG B 603 129.877 136.581 155.567 1.00197.25 A N1+ -ATOM 1560 NH2 ARG B 603 131.125 138.498 155.665 1.00197.25 A N -ATOM 1561 N THR B 604 136.801 132.419 155.188 1.00207.63 A N -ATOM 1562 CA THR B 604 137.465 131.490 154.277 1.00207.63 A C -ATOM 1563 C THR B 604 137.356 130.046 154.756 1.00207.63 A C -ATOM 1564 O THR B 604 137.107 129.138 153.955 1.00207.63 A O -ATOM 1565 CB THR B 604 138.930 131.884 154.105 1.00207.63 A C -ATOM 1566 CG2 THR B 604 139.033 133.322 153.625 1.00207.63 A C -ATOM 1567 OG1 THR B 604 139.612 131.755 155.359 1.00207.63 A O -ATOM 1568 N TYR B 605 137.540 129.811 156.052 1.00222.31 A N -ATOM 1569 CA TYR B 605 137.584 128.465 156.605 1.00222.31 A C -ATOM 1570 C TYR B 605 136.303 128.080 157.330 1.00222.31 A C -ATOM 1571 O TYR B 605 136.285 127.062 158.029 1.00222.31 A O -ATOM 1572 CB TYR B 605 138.767 128.335 157.559 1.00222.31 A C -ATOM 1573 CG TYR B 605 138.658 129.273 158.731 1.00222.31 A C -ATOM 1574 CD1 TYR B 605 139.074 130.592 158.624 1.00222.31 A C -ATOM 1575 CD2 TYR B 605 138.118 128.849 159.939 1.00222.31 A C -ATOM 1576 CE1 TYR B 605 138.972 131.455 159.685 1.00222.31 A C -ATOM 1577 CE2 TYR B 605 138.007 129.709 161.008 1.00222.31 A C -ATOM 1578 CZ TYR B 605 138.434 131.012 160.876 1.00222.31 A C -ATOM 1579 OH TYR B 605 138.327 131.876 161.939 1.00222.31 A O -ATOM 1580 N THR B 606 135.238 128.873 157.194 1.00223.89 A N -ATOM 1581 CA THR B 606 134.020 128.603 157.949 1.00223.89 A C -ATOM 1582 C THR B 606 133.393 127.266 157.579 1.00223.89 A C -ATOM 1583 O THR B 606 132.653 126.697 158.388 1.00223.89 A O -ATOM 1584 CB THR B 606 133.004 129.727 157.742 1.00223.89 A C -ATOM 1585 CG2 THR B 606 132.543 129.776 156.295 1.00223.89 A C -ATOM 1586 OG1 THR B 606 131.871 129.508 158.592 1.00223.89 A O -ATOM 1587 N GLN B 607 133.672 126.750 156.382 1.00226.47 A N -ATOM 1588 CA GLN B 607 133.163 125.444 155.992 1.00226.47 A C -ATOM 1589 C GLN B 607 133.984 124.298 156.565 1.00226.47 A C -ATOM 1590 O GLN B 607 133.511 123.157 156.560 1.00226.47 A O -ATOM 1591 CB GLN B 607 133.115 125.329 154.466 1.00226.47 A C -ATOM 1592 CG GLN B 607 134.477 125.310 153.786 1.00226.47 A C -ATOM 1593 CD GLN B 607 135.081 126.692 153.621 1.00226.47 A C -ATOM 1594 NE2 GLN B 607 136.130 126.784 152.812 1.00226.47 A N -ATOM 1595 OE1 GLN B 607 134.610 127.667 154.207 1.00226.47 A O -ATOM 1596 N LEU B 608 135.191 124.571 157.057 1.00235.52 A N -ATOM 1597 CA LEU B 608 136.030 123.543 157.654 1.00235.52 A C -ATOM 1598 C LEU B 608 135.807 123.391 159.152 1.00235.52 A C -ATOM 1599 O LEU B 608 136.347 122.456 159.752 1.00235.52 A O -ATOM 1600 CB LEU B 608 137.508 123.849 157.390 1.00235.52 A C -ATOM 1601 CG LEU B 608 137.895 124.125 155.936 1.00235.52 A C -ATOM 1602 CD1 LEU B 608 139.405 124.250 155.800 1.00235.52 A C -ATOM 1603 CD2 LEU B 608 137.355 123.044 155.011 1.00235.52 A C -ATOM 1604 N VAL B 609 135.028 124.277 159.764 1.00233.71 A N -ATOM 1605 CA VAL B 609 134.753 124.202 161.194 1.00233.71 A C -ATOM 1606 C VAL B 609 133.607 123.219 161.405 1.00233.71 A C -ATOM 1607 O VAL B 609 132.460 123.500 161.050 1.00233.71 A O -ATOM 1608 CB VAL B 609 134.417 125.579 161.774 1.00233.71 A C -ATOM 1609 CG1 VAL B 609 134.009 125.448 163.231 1.00233.71 A C -ATOM 1610 CG2 VAL B 609 135.606 126.513 161.628 1.00233.71 A C -ATOM 1611 N ARG B 610 133.918 122.060 161.985 1.00233.82 A N -ATOM 1612 CA ARG B 610 132.917 121.041 162.250 1.00233.82 A C -ATOM 1613 C ARG B 610 132.521 120.940 163.713 1.00233.82 A C -ATOM 1614 O ARG B 610 131.391 120.532 164.002 1.00233.82 A O -ATOM 1615 CB ARG B 610 133.421 119.668 161.781 1.00233.82 A C -ATOM 1616 CG ARG B 610 133.799 119.597 160.308 1.00233.82 A C -ATOM 1617 CD ARG B 610 132.570 119.619 159.413 1.00233.82 A C -ATOM 1618 NE ARG B 610 132.122 120.975 159.121 1.00233.82 A N -ATOM 1619 CZ ARG B 610 130.943 121.276 158.595 1.00233.82 A C -ATOM 1620 NH1 ARG B 610 130.054 120.338 158.310 1.00233.82 A N1+ -ATOM 1621 NH2 ARG B 610 130.647 122.550 158.354 1.00233.82 A N -ATOM 1622 N LEU B 611 133.410 121.302 164.635 1.00238.08 A N -ATOM 1623 CA LEU B 611 133.154 121.182 166.062 1.00238.08 A C -ATOM 1624 C LEU B 611 133.477 122.498 166.747 1.00238.08 A C -ATOM 1625 O LEU B 611 134.540 123.081 166.509 1.00238.08 A O -ATOM 1626 CB LEU B 611 133.986 120.055 166.679 1.00238.08 A C -ATOM 1627 CG LEU B 611 133.801 119.849 168.181 1.00238.08 A C -ATOM 1628 CD1 LEU B 611 132.367 119.447 168.479 1.00238.08 A C -ATOM 1629 CD2 LEU B 611 134.780 118.811 168.707 1.00238.08 A C -ATOM 1630 N ILE B 612 132.563 122.962 167.596 1.00237.56 A N -ATOM 1631 CA ILE B 612 132.772 124.153 168.408 1.00237.56 A C -ATOM 1632 C ILE B 612 132.494 123.795 169.860 1.00237.56 A C -ATOM 1633 O ILE B 612 131.442 123.224 170.176 1.00237.56 A O -ATOM 1634 CB ILE B 612 131.882 125.325 167.954 1.00237.56 A C -ATOM 1635 CG1 ILE B 612 132.177 125.678 166.495 1.00237.56 A C -ATOM 1636 CG2 ILE B 612 132.109 126.532 168.843 1.00237.56 A C -ATOM 1637 CD1 ILE B 612 131.352 126.831 165.965 1.00237.56 A C -ATOM 1638 N ILE B 613 133.437 124.126 170.736 1.00237.89 A N -ATOM 1639 CA ILE B 613 133.353 123.799 172.152 1.00237.89 A C -ATOM 1640 C ILE B 613 133.256 125.097 172.938 1.00237.89 A C -ATOM 1641 O ILE B 613 134.168 125.932 172.898 1.00237.89 A O -ATOM 1642 CB ILE B 613 134.557 122.964 172.611 1.00237.89 A C -ATOM 1643 CG1 ILE B 613 134.675 121.700 171.758 1.00237.89 A C -ATOM 1644 CG2 ILE B 613 134.421 122.608 174.082 1.00237.89 A C -ATOM 1645 CD1 ILE B 613 135.871 120.844 172.101 1.00237.89 A C -ATOM 1646 N LEU B 614 132.146 125.258 173.655 1.00234.45 A N -ATOM 1647 CA LEU B 614 131.914 126.406 174.522 1.00234.45 A C -ATOM 1648 C LEU B 614 132.256 125.975 175.944 1.00234.45 A C -ATOM 1649 O LEU B 614 131.409 125.510 176.708 1.00234.45 A O -ATOM 1650 CB LEU B 614 130.472 126.892 174.409 1.00234.45 A C -ATOM 1651 CG LEU B 614 130.048 127.697 173.178 1.00234.45 A C -ATOM 1652 CD1 LEU B 614 130.966 128.888 172.982 1.00234.45 A C -ATOM 1653 CD2 LEU B 614 130.002 126.839 171.922 1.00234.45 A C -ATOM 1654 N ASP B 615 133.534 126.101 176.282 1.00235.29 A N -ATOM 1655 CA ASP B 615 133.958 125.843 177.646 1.00235.29 A C -ATOM 1656 C ASP B 615 133.453 126.954 178.555 1.00235.29 A C -ATOM 1657 O ASP B 615 133.453 128.132 178.189 1.00235.29 A O -ATOM 1658 CB ASP B 615 135.481 125.736 177.727 1.00235.29 A C -ATOM 1659 CG ASP B 615 135.963 125.230 179.074 1.00235.29 A C -ATOM 1660 OD1 ASP B 615 135.124 124.989 179.969 1.00235.29 A O -ATOM 1661 OD2 ASP B 615 137.190 125.071 179.236 1.00235.29 A O1- -ATOM 1662 N GLU B 616 133.014 126.559 179.747 1.00233.32 A N -ATOM 1663 CA GLU B 616 132.476 127.486 180.736 1.00233.32 A C -ATOM 1664 C GLU B 616 131.317 128.285 180.146 1.00233.32 A C -ATOM 1665 O GLU B 616 131.309 129.517 180.127 1.00233.32 A O -ATOM 1666 CB GLU B 616 133.576 128.396 181.276 1.00233.32 A C -ATOM 1667 CG GLU B 616 134.883 127.672 181.633 1.00233.32 A C -ATOM 1668 CD GLU B 616 134.758 126.689 182.798 1.00233.32 A C -ATOM 1669 OE1 GLU B 616 133.919 125.765 182.740 1.00233.32 A O -ATOM 1670 OE2 GLU B 616 135.519 126.836 183.778 1.00233.32 A O1- -ATOM 1671 N ILE B 617 130.326 127.549 179.643 1.00227.34 A N -ATOM 1672 CA ILE B 617 129.214 128.162 178.933 1.00227.34 A C -ATOM 1673 C ILE B 617 128.200 128.804 179.865 1.00227.34 A C -ATOM 1674 O ILE B 617 127.306 129.517 179.401 1.00227.34 A O -ATOM 1675 CB ILE B 617 128.554 127.100 178.038 1.00227.34 A C -ATOM 1676 CG1 ILE B 617 127.724 127.763 176.949 1.00227.34 A C -ATOM 1677 CG2 ILE B 617 127.697 126.174 178.861 1.00227.34 A C -ATOM 1678 CD1 ILE B 617 127.232 126.786 175.946 1.00227.34 A C -ATOM 1679 N HIS B 618 128.323 128.590 181.167 1.00223.33 A N -ATOM 1680 CA HIS B 618 127.478 129.265 182.138 1.00223.33 A C -ATOM 1681 C HIS B 618 127.898 130.706 182.370 1.00223.33 A C -ATOM 1682 O HIS B 618 127.279 131.396 183.185 1.00223.33 A O -ATOM 1683 CB HIS B 618 127.495 128.515 183.470 1.00223.33 A C -ATOM 1684 CG HIS B 618 128.855 128.386 184.074 1.00223.33 A C -ATOM 1685 CD2 HIS B 618 129.556 129.219 184.877 1.00223.33 A C -ATOM 1686 ND1 HIS B 618 129.658 127.286 183.866 1.00223.33 A N -ATOM 1687 CE1 HIS B 618 130.793 127.445 184.521 1.00223.33 A C -ATOM 1688 NE2 HIS B 618 130.757 128.610 185.143 1.00223.33 A N -ATOM 1689 N LEU B 619 128.938 131.164 181.676 1.00216.63 A N -ATOM 1690 CA LEU B 619 129.461 132.506 181.896 1.00216.63 A C -ATOM 1691 C LEU B 619 128.444 133.577 181.513 1.00216.63 A C -ATOM 1692 O LEU B 619 128.528 134.714 181.989 1.00216.63 A O -ATOM 1693 CB LEU B 619 130.756 132.677 181.103 1.00216.63 A C -ATOM 1694 CG LEU B 619 131.548 133.979 181.209 1.00216.63 A C -ATOM 1695 CD1 LEU B 619 132.055 134.156 182.621 1.00216.63 A C -ATOM 1696 CD2 LEU B 619 132.700 133.966 180.224 1.00216.63 A C -ATOM 1697 N LEU B 620 127.465 133.224 180.675 1.00211.33 A N -ATOM 1698 CA LEU B 620 126.502 134.156 180.093 1.00211.33 A C -ATOM 1699 C LEU B 620 126.012 135.218 181.073 1.00211.33 A C -ATOM 1700 O LEU B 620 125.840 136.384 180.706 1.00211.33 A O -ATOM 1701 CB LEU B 620 125.301 133.383 179.543 1.00211.33 A C -ATOM 1702 CG LEU B 620 125.639 132.212 178.623 1.00211.33 A C -ATOM 1703 CD1 LEU B 620 124.397 131.411 178.290 1.00211.33 A C -ATOM 1704 CD2 LEU B 620 126.280 132.726 177.358 1.00211.33 A C -ATOM 1705 N HIS B 621 125.791 134.824 182.327 1.00215.28 A N -ATOM 1706 CA HIS B 621 125.313 135.746 183.347 1.00215.28 A C -ATOM 1707 C HIS B 621 126.310 136.858 183.658 1.00215.28 A C -ATOM 1708 O HIS B 621 125.917 137.874 184.239 1.00215.28 A O -ATOM 1709 CB HIS B 621 124.992 134.956 184.614 1.00215.28 A C -ATOM 1710 CG HIS B 621 124.159 135.701 185.605 1.00215.28 A C -ATOM 1711 CD2 HIS B 621 124.499 136.595 186.561 1.00215.28 A C -ATOM 1712 ND1 HIS B 621 122.793 135.544 185.693 1.00215.28 A N -ATOM 1713 CE1 HIS B 621 122.326 136.314 186.659 1.00215.28 A C -ATOM 1714 NE2 HIS B 621 123.341 136.962 187.201 1.00215.28 A N -ATOM 1715 N ASP B 622 127.575 136.698 183.277 1.00214.68 A N -ATOM 1716 CA ASP B 622 128.660 137.608 183.635 1.00214.68 A C -ATOM 1717 C ASP B 622 128.721 138.859 182.758 1.00214.68 A C -ATOM 1718 O ASP B 622 129.752 139.539 182.738 1.00214.68 A O -ATOM 1719 CB ASP B 622 129.992 136.853 183.567 1.00214.68 A C -ATOM 1720 CG ASP B 622 131.130 137.590 184.242 1.00214.68 A C -ATOM 1721 OD1 ASP B 622 130.864 138.483 185.073 1.00214.68 A O -ATOM 1722 OD2 ASP B 622 132.297 137.278 183.923 1.00214.68 A O1- -ATOM 1723 N ASP B 623 127.660 139.170 182.021 1.00205.13 A N -ATOM 1724 CA ASP B 623 127.536 140.304 181.104 1.00205.13 A C -ATOM 1725 C ASP B 623 128.410 140.144 179.867 1.00205.13 A C -ATOM 1726 O ASP B 623 128.415 141.044 179.020 1.00205.13 A O -ATOM 1727 CB ASP B 623 127.853 141.656 181.759 1.00205.13 A C -ATOM 1728 CG ASP B 623 126.751 142.115 182.680 1.00205.13 A C -ATOM 1729 OD1 ASP B 623 125.960 141.258 183.120 1.00205.13 A O -ATOM 1730 OD2 ASP B 623 126.666 143.331 182.953 1.00205.13 A O1- -ATOM 1731 N ARG B 624 129.142 139.051 179.731 1.00203.47 A N -ATOM 1732 CA ARG B 624 129.667 138.642 178.441 1.00203.47 A C -ATOM 1733 C ARG B 624 128.629 137.861 177.658 1.00203.47 A C -ATOM 1734 O ARG B 624 128.899 137.442 176.526 1.00203.47 A O -ATOM 1735 CB ARG B 624 130.937 137.811 178.623 1.00203.47 A C -ATOM 1736 CG ARG B 624 131.882 138.411 179.645 1.00203.47 A C -ATOM 1737 CD ARG B 624 133.079 137.520 179.915 1.00203.47 A C -ATOM 1738 NE ARG B 624 134.111 137.642 178.892 1.00203.47 A N -ATOM 1739 CZ ARG B 624 135.290 137.037 178.948 1.00203.47 A C -ATOM 1740 NH1 ARG B 624 135.614 136.244 179.954 1.00203.47 A N1+ -ATOM 1741 NH2 ARG B 624 136.167 137.236 177.971 1.00203.47 A N -ATOM 1742 N GLY B 625 127.453 137.667 178.250 1.00197.46 A N -ATOM 1743 CA GLY B 625 126.349 136.991 177.625 1.00197.46 A C -ATOM 1744 C GLY B 625 126.044 137.514 176.240 1.00197.46 A C -ATOM 1745 O GLY B 625 125.762 136.744 175.334 1.00197.46 A O -ATOM 1746 N PRO B 626 126.053 138.830 176.045 1.00191.30 A N -ATOM 1747 CA PRO B 626 125.988 139.336 174.667 1.00191.30 A C -ATOM 1748 C PRO B 626 127.019 138.698 173.750 1.00191.30 A C -ATOM 1749 O PRO B 626 126.653 138.150 172.703 1.00191.30 A O -ATOM 1750 CB PRO B 626 126.200 140.838 174.859 1.00191.30 A C -ATOM 1751 CG PRO B 626 125.529 141.101 176.170 1.00191.30 A C -ATOM 1752 CD PRO B 626 125.775 139.892 177.027 1.00191.30 A C -ATOM 1753 N VAL B 627 128.292 138.700 174.147 1.00190.93 A N -ATOM 1754 CA VAL B 627 129.351 138.207 173.272 1.00190.93 A C -ATOM 1755 C VAL B 627 129.150 136.731 172.951 1.00190.93 A C -ATOM 1756 O VAL B 627 129.389 136.289 171.821 1.00190.93 A O -ATOM 1757 CB VAL B 627 130.725 138.469 173.915 1.00190.93 A C -ATOM 1758 CG1 VAL B 627 131.842 138.046 172.974 1.00190.93 A C -ATOM 1759 CG2 VAL B 627 130.857 139.936 174.285 1.00190.93 A C -ATOM 1760 N LEU B 628 128.717 135.943 173.937 1.00194.93 A N -ATOM 1761 CA LEU B 628 128.596 134.500 173.751 1.00194.93 A C -ATOM 1762 C LEU B 628 127.287 134.127 173.065 1.00194.93 A C -ATOM 1763 O LEU B 628 127.267 133.279 172.164 1.00194.93 A O -ATOM 1764 CB LEU B 628 128.706 133.797 175.103 1.00194.93 A C -ATOM 1765 CG LEU B 628 130.052 133.209 175.513 1.00194.93 A C -ATOM 1766 CD1 LEU B 628 129.981 132.702 176.939 1.00194.93 A C -ATOM 1767 CD2 LEU B 628 130.415 132.083 174.575 1.00194.93 A C -ATOM 1768 N GLU B 629 126.184 134.718 173.523 1.00196.74 A N -ATOM 1769 CA GLU B 629 124.880 134.523 172.906 1.00196.74 A C -ATOM 1770 C GLU B 629 124.918 134.865 171.430 1.00196.74 A C -ATOM 1771 O GLU B 629 124.363 134.137 170.605 1.00196.74 A O -ATOM 1772 CB GLU B 629 123.830 135.389 173.601 1.00196.74 A C -ATOM 1773 CG GLU B 629 123.396 134.946 174.977 1.00196.74 A C -ATOM 1774 CD GLU B 629 122.611 136.038 175.671 1.00196.74 A C -ATOM 1775 OE1 GLU B 629 122.317 137.054 175.007 1.00196.74 A O -ATOM 1776 OE2 GLU B 629 122.297 135.893 176.870 1.00196.74 A O1- -ATOM 1777 N ALA B 630 125.542 135.992 171.077 1.00188.64 A N -ATOM 1778 CA ALA B 630 125.620 136.367 169.674 1.00188.64 A C -ATOM 1779 C ALA B 630 126.331 135.292 168.872 1.00188.64 A C -ATOM 1780 O ALA B 630 125.881 134.914 167.788 1.00188.64 A O -ATOM 1781 CB ALA B 630 126.331 137.711 169.528 1.00188.64 A C -ATOM 1782 N LEU B 631 127.428 134.760 169.411 1.00187.95 A N -ATOM 1783 CA LEU B 631 128.167 133.712 168.716 1.00187.95 A C -ATOM 1784 C LEU B 631 127.316 132.465 168.526 1.00187.95 A C -ATOM 1785 O LEU B 631 127.231 131.913 167.423 1.00187.95 A O -ATOM 1786 CB LEU B 631 129.439 133.371 169.488 1.00187.95 A C -ATOM 1787 CG LEU B 631 130.608 134.307 169.226 1.00187.95 A C -ATOM 1788 CD1 LEU B 631 131.836 133.820 169.969 1.00187.95 A C -ATOM 1789 CD2 LEU B 631 130.868 134.379 167.734 1.00187.95 A C -ATOM 1790 N VAL B 632 126.690 131.993 169.602 1.00189.50 A N -ATOM 1791 CA VAL B 632 125.934 130.746 169.513 1.00189.50 A C -ATOM 1792 C VAL B 632 124.733 130.912 168.595 1.00189.50 A C -ATOM 1793 O VAL B 632 124.439 130.038 167.769 1.00189.50 A O -ATOM 1794 CB VAL B 632 125.522 130.260 170.912 1.00189.50 A C -ATOM 1795 CG1 VAL B 632 124.610 129.056 170.798 1.00189.50 A C -ATOM 1796 CG2 VAL B 632 126.750 129.902 171.714 1.00189.50 A C -ATOM 1797 N ALA B 633 124.015 132.029 168.722 1.00182.74 A N -ATOM 1798 CA ALA B 633 122.872 132.280 167.855 1.00182.74 A C -ATOM 1799 C ALA B 633 123.304 132.398 166.404 1.00182.74 A C -ATOM 1800 O ALA B 633 122.632 131.881 165.507 1.00182.74 A O -ATOM 1801 CB ALA B 633 122.137 133.542 168.301 1.00182.74 A C -ATOM 1802 N ARG B 634 124.427 133.071 166.153 1.00175.61 A N -ATOM 1803 CA ARG B 634 124.946 133.171 164.798 1.00175.61 A C -ATOM 1804 C ARG B 634 125.270 131.796 164.239 1.00175.61 A C -ATOM 1805 O ARG B 634 124.946 131.498 163.088 1.00175.61 A O -ATOM 1806 CB ARG B 634 126.182 134.064 164.788 1.00175.61 A C -ATOM 1807 CG ARG B 634 126.819 134.266 163.433 1.00175.61 A C -ATOM 1808 CD ARG B 634 127.943 135.277 163.550 1.00175.61 A C -ATOM 1809 NE ARG B 634 127.489 136.496 164.207 1.00175.61 A N -ATOM 1810 CZ ARG B 634 128.293 137.424 164.706 1.00175.61 A C -ATOM 1811 NH1 ARG B 634 129.607 137.305 164.644 1.00175.61 A N1+ -ATOM 1812 NH2 ARG B 634 127.765 138.494 165.290 1.00175.61 A N -ATOM 1813 N ALA B 635 125.889 130.936 165.047 1.00182.79 A N -ATOM 1814 CA ALA B 635 126.244 129.602 164.572 1.00182.79 A C -ATOM 1815 C ALA B 635 125.001 128.768 164.276 1.00182.79 A C -ATOM 1816 O ALA B 635 124.927 128.096 163.242 1.00182.79 A O -ATOM 1817 CB ALA B 635 127.136 128.904 165.597 1.00182.79 A C -ATOM 1818 N ILE B 636 124.012 128.797 165.173 1.00182.96 A N -ATOM 1819 CA ILE B 636 122.797 128.009 164.966 1.00182.96 A C -ATOM 1820 C ILE B 636 122.044 128.505 163.735 1.00182.96 A C -ATOM 1821 O ILE B 636 121.605 127.718 162.882 1.00182.96 A O -ATOM 1822 CB ILE B 636 121.908 128.052 166.220 1.00182.96 A C -ATOM 1823 CG1 ILE B 636 122.659 127.489 167.422 1.00182.96 A C -ATOM 1824 CG2 ILE B 636 120.627 127.279 165.990 1.00182.96 A C -ATOM 1825 CD1 ILE B 636 123.142 126.077 167.233 1.00182.96 A C -ATOM 1826 N ARG B 637 121.887 129.824 163.628 1.00174.86 A N -ATOM 1827 CA ARG B 637 121.207 130.393 162.475 1.00174.86 A C -ATOM 1828 C ARG B 637 121.969 130.094 161.193 1.00174.86 A C -ATOM 1829 O ARG B 637 121.362 129.859 160.148 1.00174.86 A O -ATOM 1830 CB ARG B 637 121.033 131.898 162.672 1.00174.86 A C -ATOM 1831 CG ARG B 637 120.139 132.557 161.649 1.00174.86 A C -ATOM 1832 CD ARG B 637 120.078 134.055 161.865 1.00174.86 A C -ATOM 1833 NE ARG B 637 119.330 134.719 160.806 1.00174.86 A N -ATOM 1834 CZ ARG B 637 118.024 134.941 160.840 1.00174.86 A C -ATOM 1835 NH1 ARG B 637 117.287 134.576 161.876 1.00174.86 A N1+ -ATOM 1836 NH2 ARG B 637 117.442 135.543 159.809 1.00174.86 A N -ATOM 1837 N ASN B 638 123.302 130.089 161.256 1.00182.55 A N -ATOM 1838 CA ASN B 638 124.107 129.693 160.109 1.00182.55 A C -ATOM 1839 C ASN B 638 123.867 128.239 159.739 1.00182.55 A C -ATOM 1840 O ASN B 638 123.854 127.892 158.553 1.00182.55 A O -ATOM 1841 CB ASN B 638 125.584 129.933 160.416 1.00182.55 A C -ATOM 1842 CG ASN B 638 126.499 129.414 159.332 1.00182.55 A C -ATOM 1843 ND2 ASN B 638 127.676 128.946 159.731 1.00182.55 A N -ATOM 1844 OD1 ASN B 638 126.158 129.430 158.151 1.00182.55 A O -ATOM 1845 N ILE B 639 123.686 127.377 160.740 1.00190.78 A N -ATOM 1846 CA ILE B 639 123.355 125.980 160.473 1.00190.78 A C -ATOM 1847 C ILE B 639 122.052 125.894 159.692 1.00190.78 A C -ATOM 1848 O ILE B 639 121.950 125.173 158.691 1.00190.78 A O -ATOM 1849 CB ILE B 639 123.271 125.185 161.787 1.00190.78 A C -ATOM 1850 CG1 ILE B 639 124.659 125.014 162.403 1.00190.78 A C -ATOM 1851 CG2 ILE B 639 122.600 123.840 161.556 1.00190.78 A C -ATOM 1852 CD1 ILE B 639 124.634 124.377 163.775 1.00190.78 A C -ATOM 1853 N GLU B 640 121.036 126.633 160.138 1.00186.66 A N -ATOM 1854 CA GLU B 640 119.761 126.608 159.421 1.00186.66 A C -ATOM 1855 C GLU B 640 119.890 127.206 158.024 1.00186.66 A C -ATOM 1856 O GLU B 640 119.306 126.686 157.066 1.00186.66 A O -ATOM 1857 CB GLU B 640 118.677 127.333 160.212 1.00186.66 A C -ATOM 1858 CG GLU B 640 117.823 126.409 161.050 1.00186.66 A C -ATOM 1859 CD GLU B 640 118.356 126.255 162.454 1.00186.66 A C -ATOM 1860 OE1 GLU B 640 118.929 127.233 162.973 1.00186.66 A O -ATOM 1861 OE2 GLU B 640 118.202 125.163 163.039 1.00186.66 A O1- -ATOM 1862 N MET B 641 120.652 128.291 157.884 1.00183.95 A N -ATOM 1863 CA MET B 641 120.780 128.938 156.584 1.00183.95 A C -ATOM 1864 C MET B 641 121.500 128.036 155.589 1.00183.95 A C -ATOM 1865 O MET B 641 120.952 127.706 154.536 1.00183.95 A O -ATOM 1866 CB MET B 641 121.512 130.275 156.720 1.00183.95 A C -ATOM 1867 CG MET B 641 120.802 131.338 157.556 1.00183.95 A C -ATOM 1868 SD MET B 641 119.198 131.878 156.933 1.00183.95 A S -ATOM 1869 CE MET B 641 118.084 130.979 158.011 1.00183.95 A C -ATOM 1870 N THR B 642 122.709 127.593 155.912 1.00190.95 A N -ATOM 1871 CA THR B 642 123.504 126.839 154.957 1.00190.95 A C -ATOM 1872 C THR B 642 123.217 125.348 154.983 1.00190.95 A C -ATOM 1873 O THR B 642 123.828 124.605 154.206 1.00190.95 A O -ATOM 1874 CB THR B 642 124.995 127.081 155.194 1.00190.95 A C -ATOM 1875 CG2 THR B 642 125.331 128.532 154.922 1.00190.95 A C -ATOM 1876 OG1 THR B 642 125.325 126.763 156.553 1.00190.95 A O -ATOM 1877 N GLN B 643 122.321 124.890 155.859 1.00196.25 A N -ATOM 1878 CA GLN B 643 121.965 123.477 155.973 1.00196.25 A C -ATOM 1879 C GLN B 643 123.169 122.617 156.346 1.00196.25 A C -ATOM 1880 O GLN B 643 123.061 121.389 156.422 1.00196.25 A O -ATOM 1881 CB GLN B 643 121.329 122.968 154.676 1.00196.25 A C -ATOM 1882 CG GLN B 643 119.967 123.568 154.389 1.00196.25 A C -ATOM 1883 CD GLN B 643 118.951 123.231 155.460 1.00196.25 A C -ATOM 1884 NE2 GLN B 643 118.517 124.242 156.201 1.00196.25 A N -ATOM 1885 OE1 GLN B 643 118.565 122.074 155.623 1.00196.25 A O -ATOM 1886 N GLU B 644 124.316 123.248 156.581 1.00207.96 A N -ATOM 1887 CA GLU B 644 125.503 122.535 157.021 1.00207.96 A C -ATOM 1888 C GLU B 644 125.397 122.208 158.504 1.00207.96 A C -ATOM 1889 O GLU B 644 124.728 122.906 159.269 1.00207.96 A O -ATOM 1890 CB GLU B 644 126.758 123.364 156.753 1.00207.96 A C -ATOM 1891 CG GLU B 644 127.041 123.577 155.280 1.00207.96 A C -ATOM 1892 CD GLU B 644 127.379 122.285 154.568 1.00207.96 A C -ATOM 1893 OE1 GLU B 644 127.919 121.370 155.224 1.00207.96 A O -ATOM 1894 OE2 GLU B 644 127.102 122.182 153.355 1.00207.96 A O1- -ATOM 1895 N ASP B 645 126.068 121.133 158.905 1.00221.41 A N -ATOM 1896 CA ASP B 645 125.998 120.634 160.270 1.00221.41 A C -ATOM 1897 C ASP B 645 127.280 120.973 161.016 1.00221.41 A C -ATOM 1898 O ASP B 645 128.378 120.634 160.562 1.00221.41 A O -ATOM 1899 CB ASP B 645 125.762 119.124 160.291 1.00221.41 A C -ATOM 1900 CG ASP B 645 125.523 118.594 161.690 1.00221.41 A C -ATOM 1901 OD1 ASP B 645 124.448 118.880 162.258 1.00221.41 A O -ATOM 1902 OD2 ASP B 645 126.411 117.897 162.223 1.00221.41 A O1- -ATOM 1903 N VAL B 646 127.133 121.642 162.156 1.00226.58 A N -ATOM 1904 CA VAL B 646 128.236 121.949 163.056 1.00226.58 A C -ATOM 1905 C VAL B 646 127.834 121.495 164.451 1.00226.58 A C -ATOM 1906 O VAL B 646 126.732 121.807 164.914 1.00226.58 A O -ATOM 1907 CB VAL B 646 128.583 123.450 163.047 1.00226.58 A C -ATOM 1908 CG1 VAL B 646 129.560 123.776 164.162 1.00226.58 A C -ATOM 1909 CG2 VAL B 646 129.159 123.849 161.699 1.00226.58 A C -ATOM 1910 N ARG B 647 128.718 120.757 165.115 1.00236.50 A N -ATOM 1911 CA ARG B 647 128.407 120.176 166.413 1.00236.50 A C -ATOM 1912 C ARG B 647 128.875 121.093 167.534 1.00236.50 A C -ATOM 1913 O ARG B 647 130.035 121.518 167.553 1.00236.50 A O -ATOM 1914 CB ARG B 647 129.056 118.801 166.559 1.00236.50 A C -ATOM 1915 CG ARG B 647 128.687 118.097 167.849 1.00236.50 A C -ATOM 1916 CD ARG B 647 129.493 116.830 168.036 1.00236.50 A C -ATOM 1917 NE ARG B 647 129.008 116.050 169.167 1.00236.50 A N -ATOM 1918 CZ ARG B 647 129.603 114.964 169.639 1.00236.50 A C -ATOM 1919 NH1 ARG B 647 130.725 114.505 169.110 1.00236.50 A N1+ -ATOM 1920 NH2 ARG B 647 129.060 114.322 170.669 1.00236.50 A N -ATOM 1921 N LEU B 648 127.980 121.367 168.480 1.00233.84 A N -ATOM 1922 CA LEU B 648 128.257 122.253 169.601 1.00233.84 A C -ATOM 1923 C LEU B 648 128.328 121.456 170.898 1.00233.84 A C -ATOM 1924 O LEU B 648 127.430 120.654 171.204 1.00233.84 A O -ATOM 1925 CB LEU B 648 127.199 123.355 169.707 1.00233.84 A C -ATOM 1926 CG LEU B 648 127.399 124.570 168.794 1.00233.84 A C -ATOM 1927 CD1 LEU B 648 127.066 124.250 167.345 1.00233.84 A C -ATOM 1928 CD2 LEU B 648 126.586 125.760 169.282 1.00233.84 A C -ATOM 1929 N ILE B 649 129.404 121.675 171.649 1.00237.58 A N -ATOM 1930 CA ILE B 649 129.628 121.021 172.932 1.00237.58 A C -ATOM 1931 C ILE B 649 129.749 122.099 173.996 1.00237.58 A C -ATOM 1932 O ILE B 649 130.757 122.810 174.051 1.00237.58 A O -ATOM 1933 CB ILE B 649 130.888 120.145 172.909 1.00237.58 A C -ATOM 1934 CG1 ILE B 649 130.832 119.148 171.752 1.00237.58 A C -ATOM 1935 CG2 ILE B 649 131.055 119.436 174.239 1.00237.58 A C -ATOM 1936 CD1 ILE B 649 129.646 118.222 171.805 1.00237.58 A C -ATOM 1937 N GLY B 650 128.744 122.209 174.856 1.00236.71 A N -ATOM 1938 CA GLY B 650 128.799 123.170 175.936 1.00236.71 A C -ATOM 1939 C GLY B 650 129.220 122.543 177.248 1.00236.71 A C -ATOM 1940 O GLY B 650 128.730 121.470 177.617 1.00236.71 A O -ATOM 1941 N LEU B 651 130.147 123.190 177.949 1.00236.01 A N -ATOM 1942 CA LEU B 651 130.614 122.744 179.255 1.00236.01 A C -ATOM 1943 C LEU B 651 130.233 123.800 180.282 1.00236.01 A C -ATOM 1944 O LEU B 651 130.596 124.971 180.134 1.00236.01 A O -ATOM 1945 CB LEU B 651 132.123 122.516 179.241 1.00236.01 A C -ATOM 1946 CG LEU B 651 132.596 121.513 178.191 1.00236.01 A C -ATOM 1947 CD1 LEU B 651 134.093 121.627 177.957 1.00236.01 A C -ATOM 1948 CD2 LEU B 651 132.226 120.107 178.622 1.00236.01 A C -ATOM 1949 N SER B 652 129.509 123.386 181.319 1.00234.86 A N -ATOM 1950 CA SER B 652 128.963 124.309 182.298 1.00234.86 A C -ATOM 1951 C SER B 652 129.093 123.714 183.690 1.00234.86 A C -ATOM 1952 O SER B 652 129.308 122.512 183.860 1.00234.86 A O -ATOM 1953 CB SER B 652 127.490 124.624 182.017 1.00234.86 A C -ATOM 1954 OG SER B 652 126.930 125.386 183.069 1.00234.86 A O -ATOM 1955 N ALA B 653 128.962 124.581 184.685 1.00234.74 A N -ATOM 1956 CA ALA B 653 128.868 124.163 186.073 1.00234.74 A C -ATOM 1957 C ALA B 653 127.416 123.865 186.426 1.00234.74 A C -ATOM 1958 O ALA B 653 126.484 124.276 185.731 1.00234.74 A O -ATOM 1959 CB ALA B 653 129.426 125.239 187.003 1.00234.74 A C -ATOM 1960 N THR B 654 127.233 123.141 187.523 1.00238.55 A N -ATOM 1961 CA THR B 654 125.896 122.762 187.958 1.00238.55 A C -ATOM 1962 C THR B 654 125.158 124.001 188.453 1.00238.55 A C -ATOM 1963 O THR B 654 125.557 124.620 189.444 1.00238.55 A O -ATOM 1964 CB THR B 654 125.975 121.686 189.038 1.00238.55 A C -ATOM 1965 CG2 THR B 654 127.042 122.024 190.077 1.00238.55 A C -ATOM 1966 OG1 THR B 654 124.700 121.550 189.674 1.00238.55 A O -ATOM 1967 N LEU B 655 124.096 124.382 187.752 1.00234.73 A N -ATOM 1968 CA LEU B 655 123.353 125.591 188.068 1.00234.73 A C -ATOM 1969 C LEU B 655 121.899 125.383 187.675 1.00234.73 A C -ATOM 1970 O LEU B 655 121.595 124.520 186.843 1.00234.73 A O -ATOM 1971 CB LEU B 655 123.938 126.812 187.347 1.00234.73 A C -ATOM 1972 CG LEU B 655 125.234 127.371 187.937 1.00234.73 A C -ATOM 1973 CD1 LEU B 655 125.780 128.513 187.099 1.00234.73 A C -ATOM 1974 CD2 LEU B 655 125.003 127.818 189.371 1.00234.73 A C -ATOM 1975 N PRO B 656 120.979 126.149 188.258 1.00232.23 A N -ATOM 1976 CA PRO B 656 119.563 126.006 187.901 1.00232.23 A C -ATOM 1977 C PRO B 656 119.277 126.494 186.490 1.00232.23 A C -ATOM 1978 O PRO B 656 120.045 127.251 185.891 1.00232.23 A O -ATOM 1979 CB PRO B 656 118.840 126.875 188.937 1.00232.23 A C -ATOM 1980 CG PRO B 656 119.810 127.028 190.056 1.00232.23 A C -ATOM 1981 CD PRO B 656 121.165 127.016 189.431 1.00232.23 A C -ATOM 1982 N ASN B 657 118.137 126.038 185.967 1.00224.53 A N -ATOM 1983 CA ASN B 657 117.664 126.388 184.626 1.00224.53 A C -ATOM 1984 C ASN B 657 118.664 125.982 183.547 1.00224.53 A C -ATOM 1985 O ASN B 657 118.809 126.669 182.533 1.00224.53 A O -ATOM 1986 CB ASN B 657 117.338 127.879 184.519 1.00224.53 A C -ATOM 1987 CG ASN B 657 116.160 128.280 185.385 1.00224.53 A C -ATOM 1988 ND2 ASN B 657 115.077 127.518 185.300 1.00224.53 A N -ATOM 1989 OD1 ASN B 657 116.224 129.262 186.123 1.00224.53 A O -ATOM 1990 N TYR B 658 119.355 124.862 183.755 1.00227.40 A N -ATOM 1991 CA TYR B 658 120.298 124.370 182.754 1.00227.40 A C -ATOM 1992 C TYR B 658 119.575 123.920 181.491 1.00227.40 A C -ATOM 1993 O TYR B 658 120.105 124.046 180.379 1.00227.40 A O -ATOM 1994 CB TYR B 658 121.124 123.223 183.333 1.00227.40 A C -ATOM 1995 CG TYR B 658 120.301 122.081 183.891 1.00227.40 A C -ATOM 1996 CD1 TYR B 658 119.859 122.096 185.209 1.00227.40 A C -ATOM 1997 CD2 TYR B 658 119.972 120.985 183.103 1.00227.40 A C -ATOM 1998 CE1 TYR B 658 119.111 121.054 185.723 1.00227.40 A C -ATOM 1999 CE2 TYR B 658 119.224 119.940 183.610 1.00227.40 A C -ATOM 2000 CZ TYR B 658 118.797 119.980 184.919 1.00227.40 A C -ATOM 2001 OH TYR B 658 118.052 118.940 185.427 1.00227.40 A O -ATOM 2002 N GLU B 659 118.367 123.377 181.649 1.00225.04 A N -ATOM 2003 CA GLU B 659 117.573 122.951 180.504 1.00225.04 A C -ATOM 2004 C GLU B 659 117.314 124.102 179.542 1.00225.04 A C -ATOM 2005 O GLU B 659 117.216 123.891 178.328 1.00225.04 A O -ATOM 2006 CB GLU B 659 116.251 122.346 180.986 1.00225.04 A C -ATOM 2007 CG GLU B 659 115.418 123.260 181.891 1.00225.04 A C -ATOM 2008 CD GLU B 659 115.959 123.371 183.312 1.00225.04 A C -ATOM 2009 OE1 GLU B 659 117.038 122.806 183.591 1.00225.04 A O -ATOM 2010 OE2 GLU B 659 115.305 124.028 184.149 1.00225.04 A O1- -ATOM 2011 N ASP B 660 117.211 125.326 180.062 1.00218.82 A N -ATOM 2012 CA ASP B 660 117.079 126.482 179.184 1.00218.82 A C -ATOM 2013 C ASP B 660 118.325 126.666 178.332 1.00218.82 A C -ATOM 2014 O ASP B 660 118.229 127.001 177.146 1.00218.82 A O -ATOM 2015 CB ASP B 660 116.794 127.735 180.007 1.00218.82 A C -ATOM 2016 CG ASP B 660 115.473 127.656 180.739 1.00218.82 A C -ATOM 2017 OD1 ASP B 660 114.557 126.968 180.243 1.00218.82 A O -ATOM 2018 OD2 ASP B 660 115.349 128.284 181.810 1.00218.82 A O1- -ATOM 2019 N VAL B 661 119.504 126.451 178.915 1.00218.43 A N -ATOM 2020 CA VAL B 661 120.735 126.520 178.137 1.00218.43 A C -ATOM 2021 C VAL B 661 120.769 125.410 177.096 1.00218.43 A C -ATOM 2022 O VAL B 661 121.208 125.619 175.958 1.00218.43 A O -ATOM 2023 CB VAL B 661 121.956 126.463 179.071 1.00218.43 A C -ATOM 2024 CG1 VAL B 661 123.243 126.537 178.268 1.00218.43 A C -ATOM 2025 CG2 VAL B 661 121.885 127.588 180.083 1.00218.43 A C -ATOM 2026 N ALA B 662 120.312 124.212 177.467 1.00218.50 A N -ATOM 2027 CA ALA B 662 120.274 123.110 176.510 1.00218.50 A C -ATOM 2028 C ALA B 662 119.369 123.440 175.332 1.00218.50 A C -ATOM 2029 O ALA B 662 119.713 123.166 174.176 1.00218.50 A O -ATOM 2030 CB ALA B 662 119.810 121.829 177.201 1.00218.50 A C -ATOM 2031 N THR B 663 118.205 124.029 175.610 1.00214.74 A N -ATOM 2032 CA THR B 663 117.325 124.483 174.539 1.00214.74 A C -ATOM 2033 C THR B 663 118.000 125.554 173.695 1.00214.74 A C -ATOM 2034 O THR B 663 117.921 125.531 172.461 1.00214.74 A O -ATOM 2035 CB THR B 663 116.019 125.012 175.129 1.00214.74 A C -ATOM 2036 CG2 THR B 663 115.189 125.699 174.061 1.00214.74 A C -ATOM 2037 OG1 THR B 663 115.271 123.926 175.688 1.00214.74 A O -ATOM 2038 N PHE B 664 118.676 126.499 174.347 1.00209.09 A N -ATOM 2039 CA PHE B 664 119.395 127.543 173.629 1.00209.09 A C -ATOM 2040 C PHE B 664 120.529 126.968 172.791 1.00209.09 A C -ATOM 2041 O PHE B 664 120.883 127.535 171.752 1.00209.09 A O -ATOM 2042 CB PHE B 664 119.914 128.572 174.633 1.00209.09 A C -ATOM 2043 CG PHE B 664 121.031 129.425 174.120 1.00209.09 A C -ATOM 2044 CD1 PHE B 664 120.810 130.359 173.127 1.00209.09 A C -ATOM 2045 CD2 PHE B 664 122.302 129.310 174.654 1.00209.09 A C -ATOM 2046 CE1 PHE B 664 121.839 131.149 172.663 1.00209.09 A C -ATOM 2047 CE2 PHE B 664 123.333 130.099 174.195 1.00209.09 A C -ATOM 2048 CZ PHE B 664 123.100 131.021 173.201 1.00209.09 A C -ATOM 2049 N LEU B 665 121.094 125.841 173.212 1.00216.06 A N -ATOM 2050 CA LEU B 665 122.186 125.197 172.498 1.00216.06 A C -ATOM 2051 C LEU B 665 121.719 124.207 171.443 1.00216.06 A C -ATOM 2052 O LEU B 665 122.565 123.584 170.793 1.00216.06 A O -ATOM 2053 CB LEU B 665 123.097 124.467 173.480 1.00216.06 A C -ATOM 2054 CG LEU B 665 124.271 125.204 174.107 1.00216.06 A C -ATOM 2055 CD1 LEU B 665 125.063 124.201 174.915 1.00216.06 A C -ATOM 2056 CD2 LEU B 665 125.139 125.845 173.039 1.00216.06 A C -ATOM 2057 N ARG B 666 120.408 124.041 171.264 1.00212.52 A N -ATOM 2058 CA ARG B 666 119.855 123.021 170.372 1.00212.52 A C -ATOM 2059 C ARG B 666 120.317 121.627 170.791 1.00212.52 A C -ATOM 2060 O ARG B 666 120.792 120.831 169.979 1.00212.52 A O -ATOM 2061 CB ARG B 666 120.214 123.301 168.911 1.00212.52 A C -ATOM 2062 CG ARG B 666 119.515 124.504 168.310 1.00212.52 A C -ATOM 2063 CD ARG B 666 118.011 124.342 168.374 1.00212.52 A C -ATOM 2064 NE ARG B 666 117.332 125.128 167.352 1.00212.52 A N -ATOM 2065 CZ ARG B 666 116.851 126.349 167.539 1.00212.52 A C -ATOM 2066 NH1 ARG B 666 116.976 126.972 168.698 1.00212.52 A N1+ -ATOM 2067 NH2 ARG B 666 116.221 126.957 166.539 1.00212.52 A N -ATOM 2068 N VAL B 667 120.175 121.338 172.081 1.00225.49 A N -ATOM 2069 CA VAL B 667 120.591 120.069 172.665 1.00225.49 A C -ATOM 2070 C VAL B 667 119.347 119.280 173.040 1.00225.49 A C -ATOM 2071 O VAL B 667 118.448 119.805 173.708 1.00225.49 A O -ATOM 2072 CB VAL B 667 121.496 120.282 173.890 1.00225.49 A C -ATOM 2073 CG1 VAL B 667 121.753 118.964 174.592 1.00225.49 A C -ATOM 2074 CG2 VAL B 667 122.805 120.914 173.469 1.00225.49 A C -ATOM 2075 N ASP B 668 119.295 118.027 172.610 1.00235.27 A N -ATOM 2076 CA ASP B 668 118.172 117.159 172.940 1.00235.27 A C -ATOM 2077 C ASP B 668 118.247 116.765 174.408 1.00235.27 A C -ATOM 2078 O ASP B 668 119.235 116.145 174.822 1.00235.27 A O -ATOM 2079 CB ASP B 668 118.192 115.919 172.050 1.00235.27 A C -ATOM 2080 CG ASP B 668 116.955 115.056 172.214 1.00235.27 A C -ATOM 2081 OD1 ASP B 668 116.056 115.428 172.996 1.00235.27 A O -ATOM 2082 OD2 ASP B 668 116.881 114.001 171.552 1.00235.27 A O1- -ATOM 2083 N PRO B 669 117.244 117.098 175.225 1.00235.56 A N -ATOM 2084 CA PRO B 669 117.300 116.712 176.644 1.00235.56 A C -ATOM 2085 C PRO B 669 117.368 115.214 176.861 1.00235.56 A C -ATOM 2086 O PRO B 669 118.003 114.763 177.822 1.00235.56 A O -ATOM 2087 CB PRO B 669 116.005 117.304 177.217 1.00235.56 A C -ATOM 2088 CG PRO B 669 115.644 118.407 176.283 1.00235.56 A C -ATOM 2089 CD PRO B 669 116.074 117.939 174.926 1.00235.56 A C -ATOM 2090 N ALA B 670 116.730 114.425 175.997 1.00236.21 A N -ATOM 2091 CA ALA B 670 116.702 112.982 176.197 1.00236.21 A C -ATOM 2092 C ALA B 670 118.071 112.350 175.988 1.00236.21 A C -ATOM 2093 O ALA B 670 118.418 111.388 176.683 1.00236.21 A O -ATOM 2094 CB ALA B 670 115.676 112.342 175.263 1.00236.21 A C -ATOM 2095 N LYS B 671 118.860 112.867 175.048 1.00237.76 A N -ATOM 2096 CA LYS B 671 120.122 112.244 174.674 1.00237.76 A C -ATOM 2097 C LYS B 671 121.339 113.085 175.024 1.00237.76 A C -ATOM 2098 O LYS B 671 122.261 112.592 175.681 1.00237.76 A O -ATOM 2099 CB LYS B 671 120.125 111.931 173.170 1.00237.76 A C -ATOM 2100 CG LYS B 671 118.895 111.175 172.693 1.00237.76 A C -ATOM 2101 CD LYS B 671 119.183 110.381 171.426 1.00237.76 A C -ATOM 2102 CE LYS B 671 119.657 111.275 170.292 1.00237.76 A C -ATOM 2103 NZ LYS B 671 118.603 112.227 169.847 1.00237.76 A N1+ -ATOM 2104 N GLY B 672 121.372 114.345 174.603 1.00237.52 A N -ATOM 2105 CA GLY B 672 122.558 115.165 174.720 1.00237.52 A C -ATOM 2106 C GLY B 672 122.726 115.949 176.003 1.00237.52 A C -ATOM 2107 O GLY B 672 123.687 116.718 176.112 1.00237.52 A O -ATOM 2108 N LEU B 673 121.840 115.785 176.982 1.00236.62 A N -ATOM 2109 CA LEU B 673 121.886 116.560 178.216 1.00236.62 A C -ATOM 2110 C LEU B 673 122.408 115.686 179.347 1.00236.62 A C -ATOM 2111 O LEU B 673 121.814 114.650 179.662 1.00236.62 A O -ATOM 2112 CB LEU B 673 120.506 117.116 178.565 1.00236.62 A C -ATOM 2113 CG LEU B 673 120.431 117.952 179.844 1.00236.62 A C -ATOM 2114 CD1 LEU B 673 121.316 119.179 179.726 1.00236.62 A C -ATOM 2115 CD2 LEU B 673 118.999 118.353 180.144 1.00236.62 A C -ATOM 2116 N PHE B 674 123.513 116.106 179.956 1.00242.13 A N -ATOM 2117 CA PHE B 674 124.083 115.433 181.113 1.00242.13 A C -ATOM 2118 C PHE B 674 124.292 116.454 182.220 1.00242.13 A C -ATOM 2119 O PHE B 674 124.987 117.456 182.022 1.00242.13 A O -ATOM 2120 CB PHE B 674 125.406 114.748 180.764 1.00242.13 A C -ATOM 2121 CG PHE B 674 125.282 113.706 179.695 1.00242.13 A C -ATOM 2122 CD1 PHE B 674 124.735 112.468 179.982 1.00242.13 A C -ATOM 2123 CD2 PHE B 674 125.710 113.964 178.405 1.00242.13 A C -ATOM 2124 CE1 PHE B 674 124.617 111.504 179.001 1.00242.13 A C -ATOM 2125 CE2 PHE B 674 125.597 113.004 177.419 1.00242.13 A C -ATOM 2126 CZ PHE B 674 125.049 111.773 177.717 1.00242.13 A C -ATOM 2127 N TYR B 675 123.697 116.195 183.381 1.00240.55 A N -ATOM 2128 CA TYR B 675 123.756 117.107 184.514 1.00240.55 A C -ATOM 2129 C TYR B 675 124.189 116.339 185.751 1.00240.55 A C -ATOM 2130 O TYR B 675 123.617 115.292 186.069 1.00240.55 A O -ATOM 2131 CB TYR B 675 122.401 117.781 184.748 1.00240.55 A C -ATOM 2132 CG TYR B 675 122.279 118.481 186.080 1.00240.55 A C -ATOM 2133 CD1 TYR B 675 122.790 119.758 186.266 1.00240.55 A C -ATOM 2134 CD2 TYR B 675 121.645 117.868 187.152 1.00240.55 A C -ATOM 2135 CE1 TYR B 675 122.677 120.402 187.483 1.00240.55 A C -ATOM 2136 CE2 TYR B 675 121.528 118.502 188.371 1.00240.55 A C -ATOM 2137 CZ TYR B 675 122.045 119.769 188.532 1.00240.55 A C -ATOM 2138 OH TYR B 675 121.928 120.403 189.746 1.00240.55 A O -ATOM 2139 N PHE B 676 125.193 116.861 186.447 1.00247.71 A N -ATOM 2140 CA PHE B 676 125.736 116.230 187.638 1.00247.71 A C -ATOM 2141 C PHE B 676 125.838 117.260 188.753 1.00247.71 A C -ATOM 2142 O PHE B 676 126.341 118.367 188.537 1.00247.71 A O -ATOM 2143 CB PHE B 676 127.111 115.624 187.355 1.00247.71 A C -ATOM 2144 CG PHE B 676 127.120 114.649 186.215 1.00247.71 A C -ATOM 2145 CD1 PHE B 676 126.549 113.397 186.354 1.00247.71 A C -ATOM 2146 CD2 PHE B 676 127.703 114.981 185.006 1.00247.71 A C -ATOM 2147 CE1 PHE B 676 126.556 112.497 185.309 1.00247.71 A C -ATOM 2148 CE2 PHE B 676 127.715 114.083 183.958 1.00247.71 A C -ATOM 2149 CZ PHE B 676 127.142 112.840 184.110 1.00247.71 A C -ATOM 2150 N ASP B 677 125.366 116.895 189.943 1.00250.67 A N -ATOM 2151 CA ASP B 677 125.370 117.816 191.074 1.00250.67 A C -ATOM 2152 C ASP B 677 126.726 117.770 191.778 1.00250.67 A C -ATOM 2153 O ASP B 677 127.675 117.130 191.316 1.00250.67 A O -ATOM 2154 CB ASP B 677 124.219 117.503 192.028 1.00250.67 A C -ATOM 2155 CG ASP B 677 124.212 116.058 192.487 1.00250.67 A C -ATOM 2156 OD1 ASP B 677 124.339 115.166 191.627 1.00250.67 A O -ATOM 2157 OD2 ASP B 677 124.078 115.815 193.706 1.00250.67 A O1- -ATOM 2158 N ASN B 678 126.826 118.460 192.917 1.00250.11 A N -ATOM 2159 CA ASN B 678 128.095 118.555 193.630 1.00250.11 A C -ATOM 2160 C ASN B 678 128.581 117.204 194.137 1.00250.11 A C -ATOM 2161 O ASN B 678 129.771 117.061 194.440 1.00250.11 A O -ATOM 2162 CB ASN B 678 127.970 119.533 194.801 1.00250.11 A C -ATOM 2163 CG ASN B 678 127.581 120.931 194.356 1.00250.11 A C -ATOM 2164 ND2 ASN B 678 127.013 121.706 195.273 1.00250.11 A N -ATOM 2165 OD1 ASN B 678 127.792 121.311 193.205 1.00250.11 A O -ATOM 2166 N SER B 679 127.692 116.216 194.241 1.00251.28 A N -ATOM 2167 CA SER B 679 128.101 114.893 194.702 1.00251.28 A C -ATOM 2168 C SER B 679 129.071 114.246 193.722 1.00251.28 A C -ATOM 2169 O SER B 679 130.037 113.589 194.126 1.00251.28 A O -ATOM 2170 CB SER B 679 126.872 114.011 194.906 1.00251.28 A C -ATOM 2171 OG SER B 679 125.923 114.658 195.735 1.00251.28 A O -ATOM 2172 N PHE B 680 128.834 114.434 192.425 1.00251.66 A N -ATOM 2173 CA PHE B 680 129.637 113.796 191.391 1.00251.66 A C -ATOM 2174 C PHE B 680 131.079 114.290 191.381 1.00251.66 A C -ATOM 2175 O PHE B 680 131.880 113.842 190.554 1.00251.66 A O -ATOM 2176 CB PHE B 680 129.014 114.027 190.016 1.00251.66 A C -ATOM 2177 CG PHE B 680 127.782 113.216 189.768 1.00251.66 A C -ATOM 2178 CD1 PHE B 680 126.535 113.702 190.111 1.00251.66 A C -ATOM 2179 CD2 PHE B 680 127.871 111.968 189.178 1.00251.66 A C -ATOM 2180 CE1 PHE B 680 125.398 112.958 189.873 1.00251.66 A C -ATOM 2181 CE2 PHE B 680 126.738 111.219 188.937 1.00251.66 A C -ATOM 2182 CZ PHE B 680 125.499 111.715 189.285 1.00251.66 A C -ATOM 2183 N ARG B 681 131.410 115.219 192.270 1.00253.63 A N -ATOM 2184 CA ARG B 681 132.766 115.719 192.391 1.00253.63 A C -ATOM 2185 C ARG B 681 133.731 114.550 192.570 1.00253.63 A C -ATOM 2186 O ARG B 681 133.589 113.782 193.534 1.00253.63 A O -ATOM 2187 CB ARG B 681 132.871 116.678 193.574 1.00253.63 A C -ATOM 2188 CG ARG B 681 134.199 117.400 193.679 1.00253.63 A C -ATOM 2189 CD ARG B 681 134.474 118.225 192.436 1.00253.63 A C -ATOM 2190 NE ARG B 681 135.731 118.956 192.538 1.00253.63 A N -ATOM 2191 CZ ARG B 681 136.914 118.461 192.202 1.00253.63 A C -ATOM 2192 NH1 ARG B 681 137.042 117.228 191.740 1.00253.63 A N1+ -ATOM 2193 NH2 ARG B 681 137.997 119.221 192.334 1.00253.63 A N -ATOM 2194 N PRO B 682 134.691 114.361 191.661 1.00253.80 A N -ATOM 2195 CA PRO B 682 135.596 113.206 191.756 1.00253.80 A C -ATOM 2196 C PRO B 682 136.308 113.123 193.094 1.00253.80 A C -ATOM 2197 O PRO B 682 136.301 112.076 193.747 1.00253.80 A O -ATOM 2198 CB PRO B 682 136.584 113.442 190.607 1.00253.80 A C -ATOM 2199 CG PRO B 682 135.816 114.253 189.623 1.00253.80 A C -ATOM 2200 CD PRO B 682 134.914 115.140 190.432 1.00253.80 A C -ATOM 2201 N VAL B 683 136.921 114.224 193.511 1.00256.23 A N -ATOM 2202 CA VAL B 683 137.626 114.303 194.784 1.00256.23 A C -ATOM 2203 C VAL B 683 136.783 115.137 195.740 1.00256.23 A C -ATOM 2204 O VAL B 683 136.598 116.339 195.494 1.00256.23 A O -ATOM 2205 CB VAL B 683 139.023 114.905 194.614 1.00256.23 A C -ATOM 2206 CG1 VAL B 683 139.752 114.932 195.950 1.00256.23 A C -ATOM 2207 CG2 VAL B 683 139.779 114.099 193.610 1.00256.23 A C -ATOM 2208 N PRO B 684 136.260 114.559 196.818 1.00258.99 A N -ATOM 2209 CA PRO B 684 135.409 115.330 197.726 1.00258.99 A C -ATOM 2210 C PRO B 684 136.163 116.512 198.315 1.00258.99 A C -ATOM 2211 O PRO B 684 137.342 116.414 198.661 1.00258.99 A O -ATOM 2212 CB PRO B 684 135.029 114.308 198.804 1.00258.99 A C -ATOM 2213 CG PRO B 684 135.251 112.973 198.169 1.00258.99 A C -ATOM 2214 CD PRO B 684 136.407 113.158 197.243 1.00258.99 A C -ATOM 2215 N LEU B 685 135.472 117.642 198.412 1.00262.35 A N -ATOM 2216 CA LEU B 685 136.041 118.854 198.980 1.00262.35 A C -ATOM 2217 C LEU B 685 134.983 119.558 199.816 1.00262.35 A C -ATOM 2218 O LEU B 685 133.798 119.538 199.472 1.00262.35 A O -ATOM 2219 CB LEU B 685 136.579 119.790 197.884 1.00262.35 A C -ATOM 2220 CG LEU B 685 135.640 120.270 196.773 1.00262.35 A C -ATOM 2221 CD1 LEU B 685 134.897 121.547 197.161 1.00262.35 A C -ATOM 2222 CD2 LEU B 685 136.423 120.469 195.488 1.00262.35 A C -ATOM 2223 N GLU B 686 135.417 120.173 200.911 1.00263.39 A N -ATOM 2224 CA GLU B 686 134.539 120.908 201.813 1.00263.39 A C -ATOM 2225 C GLU B 686 134.650 122.395 201.511 1.00263.39 A C -ATOM 2226 O GLU B 686 135.756 122.946 201.474 1.00263.39 A O -ATOM 2227 CB GLU B 686 134.891 120.639 203.274 1.00263.39 A C -ATOM 2228 CG GLU B 686 134.436 121.737 204.227 1.00263.39 A C -ATOM 2229 CD GLU B 686 134.582 121.342 205.683 1.00263.39 A C -ATOM 2230 OE1 GLU B 686 135.456 120.502 205.984 1.00263.39 A O -ATOM 2231 OE2 GLU B 686 133.814 121.857 206.524 1.00263.39 A O1- -ATOM 2232 N GLN B 687 133.508 123.041 201.311 1.00261.33 A N -ATOM 2233 CA GLN B 687 133.510 124.467 201.005 1.00261.33 A C -ATOM 2234 C GLN B 687 133.337 125.282 202.286 1.00261.33 A C -ATOM 2235 O GLN B 687 132.345 125.121 203.004 1.00261.33 A O -ATOM 2236 CB GLN B 687 132.418 124.797 199.991 1.00261.33 A C -ATOM 2237 CG GLN B 687 131.136 124.020 200.192 1.00261.33 A C -ATOM 2238 CD GLN B 687 130.089 124.319 199.138 1.00261.33 A C -ATOM 2239 NE2 GLN B 687 128.872 123.834 199.359 1.00261.33 A N -ATOM 2240 OE1 GLN B 687 130.368 124.978 198.138 1.00261.33 A O -ATOM 2241 N THR B 688 134.300 126.150 202.571 1.00260.30 A N -ATOM 2242 CA THR B 688 134.313 126.945 203.796 1.00260.30 A C -ATOM 2243 C THR B 688 134.274 128.424 203.430 1.00260.30 A C -ATOM 2244 O THR B 688 135.253 128.972 202.915 1.00260.30 A O -ATOM 2245 CB THR B 688 135.541 126.619 204.640 1.00260.30 A C -ATOM 2246 CG2 THR B 688 135.619 127.545 205.841 1.00260.30 A C -ATOM 2247 OG1 THR B 688 135.465 125.260 205.088 1.00260.30 A O -ATOM 2248 N TYR B 689 133.147 129.063 203.699 1.00257.18 A N -ATOM 2249 CA TYR B 689 132.953 130.480 203.448 1.00257.18 A C -ATOM 2250 C TYR B 689 133.211 131.267 204.724 1.00257.18 A C -ATOM 2251 O TYR B 689 132.980 130.777 205.831 1.00257.18 A O -ATOM 2252 CB TYR B 689 131.532 130.758 202.958 1.00257.18 A C -ATOM 2253 CG TYR B 689 131.056 129.838 201.860 1.00257.18 A C -ATOM 2254 CD1 TYR B 689 130.658 128.536 202.140 1.00257.18 A C -ATOM 2255 CD2 TYR B 689 130.984 130.276 200.546 1.00257.18 A C -ATOM 2256 CE1 TYR B 689 130.222 127.697 201.146 1.00257.18 A C -ATOM 2257 CE2 TYR B 689 130.543 129.441 199.544 1.00257.18 A C -ATOM 2258 CZ TYR B 689 130.163 128.155 199.853 1.00257.18 A C -ATOM 2259 OH TYR B 689 129.718 127.309 198.872 1.00257.18 A O -ATOM 2260 N VAL B 690 133.694 132.494 204.559 1.00257.48 A N -ATOM 2261 CA VAL B 690 133.860 133.428 205.666 1.00257.48 A C -ATOM 2262 C VAL B 690 133.334 134.785 205.225 1.00257.48 A C -ATOM 2263 O VAL B 690 133.695 135.277 204.150 1.00257.48 A O -ATOM 2264 CB VAL B 690 135.326 133.539 206.124 1.00257.48 A C -ATOM 2265 CG1 VAL B 690 135.445 134.550 207.249 1.00257.48 A C -ATOM 2266 CG2 VAL B 690 135.847 132.186 206.573 1.00257.48 A C -ATOM 2267 N GLY B 691 132.484 135.388 206.050 1.00257.93 A N -ATOM 2268 CA GLY B 691 131.887 136.674 205.761 1.00257.93 A C -ATOM 2269 C GLY B 691 132.137 137.682 206.863 1.00257.93 A C -ATOM 2270 O GLY B 691 131.707 137.483 208.005 1.00257.93 A O -ATOM 2271 N ILE B 692 132.836 138.760 206.526 1.00258.49 A N -ATOM 2272 CA ILE B 692 133.208 139.781 207.499 1.00258.49 A C -ATOM 2273 C ILE B 692 132.171 140.894 207.482 1.00258.49 A C -ATOM 2274 O ILE B 692 131.857 141.452 206.424 1.00258.49 A O -ATOM 2275 CB ILE B 692 134.608 140.332 207.199 1.00258.49 A C -ATOM 2276 CG1 ILE B 692 135.623 139.195 207.115 1.00258.49 A C -ATOM 2277 CG2 ILE B 692 135.022 141.323 208.267 1.00258.49 A C -ATOM 2278 CD1 ILE B 692 137.015 139.656 206.759 1.00258.49 A C -ATOM 2279 N THR B 693 131.644 141.226 208.656 1.00261.14 A N -ATOM 2280 CA THR B 693 130.698 142.325 208.801 1.00261.14 A C -ATOM 2281 C THR B 693 131.380 143.659 209.084 1.00261.14 A C -ATOM 2282 O THR B 693 130.686 144.670 209.231 1.00261.14 A O -ATOM 2283 CB THR B 693 129.698 142.028 209.922 1.00261.14 A C -ATOM 2284 CG2 THR B 693 129.042 140.676 209.705 1.00261.14 A C -ATOM 2285 OG1 THR B 693 130.378 142.022 211.183 1.00261.14 A O -ATOM 2286 N GLU B 694 132.708 143.684 209.169 1.00265.34 A N -ATOM 2287 CA GLU B 694 133.421 144.912 209.490 1.00265.34 A C -ATOM 2288 C GLU B 694 133.185 145.974 208.425 1.00265.34 A C -ATOM 2289 O GLU B 694 133.240 145.693 207.225 1.00265.34 A O -ATOM 2290 CB GLU B 694 134.918 144.627 209.629 1.00265.34 A C -ATOM 2291 CG GLU B 694 135.752 145.849 209.949 1.00265.34 A C -ATOM 2292 CD GLU B 694 135.454 146.421 211.321 1.00265.34 A C -ATOM 2293 OE1 GLU B 694 134.853 145.713 212.157 1.00265.34 A O -ATOM 2294 OE2 GLU B 694 135.824 147.585 211.566 1.00265.34 A O1- -ATOM 2295 N LYS B 695 132.923 147.202 208.874 1.00263.46 A N -ATOM 2296 CA LYS B 695 132.575 148.291 207.965 1.00263.46 A C -ATOM 2297 C LYS B 695 133.805 149.072 207.508 1.00263.46 A C -ATOM 2298 O LYS B 695 134.065 149.176 206.305 1.00263.46 A O -ATOM 2299 CB LYS B 695 131.554 149.218 208.632 1.00263.46 A C -ATOM 2300 CG LYS B 695 130.157 148.625 208.715 1.00263.46 A C -ATOM 2301 CD LYS B 695 129.653 148.235 207.333 1.00263.46 A C -ATOM 2302 CE LYS B 695 128.260 147.627 207.396 1.00263.46 A C -ATOM 2303 NZ LYS B 695 127.771 147.222 206.048 1.00263.46 A N1+ -ATOM 2304 N LYS B 696 134.566 149.627 208.449 1.00262.66 A N -ATOM 2305 CA LYS B 696 135.734 150.414 208.075 1.00262.66 A C -ATOM 2306 C LYS B 696 136.796 149.520 207.445 1.00262.66 A C -ATOM 2307 O LYS B 696 137.026 148.390 207.886 1.00262.66 A O -ATOM 2308 CB LYS B 696 136.298 151.164 209.284 1.00262.66 A C -ATOM 2309 CG LYS B 696 136.767 150.295 210.434 1.00262.66 A C -ATOM 2310 CD LYS B 696 137.195 151.152 211.616 1.00262.66 A C -ATOM 2311 CE LYS B 696 137.628 150.306 212.803 1.00262.66 A C -ATOM 2312 NZ LYS B 696 136.528 149.442 213.314 1.00262.66 A N1+ -ATOM 2313 N ALA B 697 137.435 150.037 206.393 1.00263.10 A N -ATOM 2314 CA ALA B 697 138.283 149.204 205.545 1.00263.10 A C -ATOM 2315 C ALA B 697 139.524 148.716 206.282 1.00263.10 A C -ATOM 2316 O ALA B 697 139.933 147.557 206.119 1.00263.10 A O -ATOM 2317 CB ALA B 697 138.677 149.978 204.288 1.00263.10 A C -ATOM 2318 N ILE B 698 140.146 149.585 207.082 1.00263.29 A N -ATOM 2319 CA ILE B 698 141.425 149.240 207.692 1.00263.29 A C -ATOM 2320 C ILE B 698 141.272 148.044 208.624 1.00263.29 A C -ATOM 2321 O ILE B 698 142.065 147.096 208.573 1.00263.29 A O -ATOM 2322 CB ILE B 698 142.025 150.467 208.409 1.00263.29 A C -ATOM 2323 CG1 ILE B 698 143.398 150.129 208.991 1.00263.29 A C -ATOM 2324 CG2 ILE B 698 141.081 151.014 209.480 1.00263.29 A C -ATOM 2325 CD1 ILE B 698 144.443 149.832 207.939 1.00263.29 A C -ATOM 2326 N LYS B 699 140.229 148.043 209.456 1.00264.18 A N -ATOM 2327 CA LYS B 699 140.040 146.938 210.388 1.00264.18 A C -ATOM 2328 C LYS B 699 139.643 145.661 209.661 1.00264.18 A C -ATOM 2329 O LYS B 699 140.054 144.570 210.057 1.00264.18 A O -ATOM 2330 CB LYS B 699 138.997 147.306 211.440 1.00264.18 A C -ATOM 2331 CG LYS B 699 138.710 146.194 212.440 1.00264.18 A C -ATOM 2332 CD LYS B 699 139.940 145.849 213.265 1.00264.18 A C -ATOM 2333 CE LYS B 699 140.335 147.003 214.170 1.00264.18 A C -ATOM 2334 NZ LYS B 699 141.500 146.659 215.030 1.00264.18 A N1+ -ATOM 2335 N ARG B 700 138.835 145.771 208.604 1.00264.82 A N -ATOM 2336 CA ARG B 700 138.462 144.586 207.837 1.00264.82 A C -ATOM 2337 C ARG B 700 139.693 143.919 207.231 1.00264.82 A C -ATOM 2338 O ARG B 700 139.902 142.701 207.378 1.00264.82 A O -ATOM 2339 CB ARG B 700 137.458 144.984 206.752 1.00264.82 A C -ATOM 2340 CG ARG B 700 136.854 143.842 205.957 1.00264.82 A C -ATOM 2341 CD ARG B 700 135.798 144.366 204.989 1.00264.82 A C -ATOM 2342 NE ARG B 700 136.343 145.348 204.058 1.00264.82 A N -ATOM 2343 CZ ARG B 700 136.923 145.043 202.905 1.00264.82 A C -ATOM 2344 NH1 ARG B 700 137.058 143.788 202.511 1.00264.82 A N1+ -ATOM 2345 NH2 ARG B 700 137.380 146.022 202.129 1.00264.82 A N -ATOM 2346 N PHE B 701 140.542 144.717 206.579 1.00263.48 A N -ATOM 2347 CA PHE B 701 141.779 144.187 206.025 1.00263.48 A C -ATOM 2348 C PHE B 701 142.688 143.632 207.115 1.00263.48 A C -ATOM 2349 O PHE B 701 143.377 142.631 206.893 1.00263.48 A O -ATOM 2350 CB PHE B 701 142.494 145.275 205.229 1.00263.48 A C -ATOM 2351 CG PHE B 701 143.750 144.806 204.570 1.00263.48 A C -ATOM 2352 CD1 PHE B 701 143.698 144.087 203.390 1.00263.48 A C -ATOM 2353 CD2 PHE B 701 144.983 145.084 205.131 1.00263.48 A C -ATOM 2354 CE1 PHE B 701 144.855 143.651 202.780 1.00263.48 A C -ATOM 2355 CE2 PHE B 701 146.144 144.652 204.527 1.00263.48 A C -ATOM 2356 CZ PHE B 701 146.081 143.935 203.349 1.00263.48 A C -ATOM 2357 N GLN B 702 142.704 144.265 208.291 1.00265.22 A N -ATOM 2358 CA GLN B 702 143.497 143.746 209.400 1.00265.22 A C -ATOM 2359 C GLN B 702 142.983 142.388 209.865 1.00265.22 A C -ATOM 2360 O GLN B 702 143.774 141.490 210.175 1.00265.22 A O -ATOM 2361 CB GLN B 702 143.491 144.753 210.550 1.00265.22 A C -ATOM 2362 CG GLN B 702 144.417 144.406 211.699 1.00265.22 A C -ATOM 2363 CD GLN B 702 143.784 143.456 212.694 1.00265.22 A C -ATOM 2364 NE2 GLN B 702 144.612 142.672 213.373 1.00265.22 A N -ATOM 2365 OE1 GLN B 702 142.563 143.420 212.844 1.00265.22 A O -ATOM 2366 N ILE B 703 141.659 142.228 209.929 1.00264.74 A N -ATOM 2367 CA ILE B 703 141.068 140.960 210.350 1.00264.74 A C -ATOM 2368 C ILE B 703 141.459 139.851 209.387 1.00264.74 A C -ATOM 2369 O ILE B 703 141.780 138.728 209.805 1.00264.74 A O -ATOM 2370 CB ILE B 703 139.536 141.090 210.459 1.00264.74 A C -ATOM 2371 CG1 ILE B 703 139.138 142.115 211.518 1.00264.74 A C -ATOM 2372 CG2 ILE B 703 138.914 139.758 210.817 1.00264.74 A C -ATOM 2373 CD1 ILE B 703 137.693 142.569 211.393 1.00264.74 A C -ATOM 2374 N MET B 704 141.441 140.151 208.084 1.00262.62 A N -ATOM 2375 CA MET B 704 141.698 139.113 207.086 1.00262.62 A C -ATOM 2376 C MET B 704 143.044 138.424 207.296 1.00262.62 A C -ATOM 2377 O MET B 704 143.162 137.213 207.059 1.00262.62 A O -ATOM 2378 CB MET B 704 141.624 139.707 205.683 1.00262.62 A C -ATOM 2379 CG MET B 704 140.288 140.344 205.373 1.00262.62 A C -ATOM 2380 SD MET B 704 140.181 140.951 203.686 1.00262.62 A S -ATOM 2381 CE MET B 704 140.401 139.420 202.794 1.00262.62 A C -ATOM 2382 N ASN B 705 144.064 139.164 207.739 1.00262.93 A N -ATOM 2383 CA ASN B 705 145.385 138.566 207.926 1.00262.93 A C -ATOM 2384 C ASN B 705 145.337 137.427 208.935 1.00262.93 A C -ATOM 2385 O ASN B 705 145.780 136.305 208.652 1.00262.93 A O -ATOM 2386 CB ASN B 705 146.385 139.628 208.381 1.00262.93 A C -ATOM 2387 CG ASN B 705 146.939 140.440 207.233 1.00262.93 A C -ATOM 2388 ND2 ASN B 705 147.533 141.584 207.551 1.00262.93 A N -ATOM 2389 OD1 ASN B 705 146.848 140.039 206.073 1.00262.93 A O -ATOM 2390 N GLU B 706 144.790 137.694 210.121 1.00265.46 A N -ATOM 2391 CA GLU B 706 144.728 136.649 211.131 1.00265.46 A C -ATOM 2392 C GLU B 706 143.692 135.590 210.793 1.00265.46 A C -ATOM 2393 O GLU B 706 143.832 134.454 211.248 1.00265.46 A O -ATOM 2394 CB GLU B 706 144.461 137.252 212.510 1.00265.46 A C -ATOM 2395 CG GLU B 706 145.710 137.847 213.148 1.00265.46 A C -ATOM 2396 CD GLU B 706 145.529 138.171 214.617 1.00265.46 A C -ATOM 2397 OE1 GLU B 706 144.400 138.014 215.128 1.00265.46 A O -ATOM 2398 OE2 GLU B 706 146.517 138.581 215.263 1.00265.46 A O1- -ATOM 2399 N ILE B 707 142.682 135.913 209.983 1.00265.59 A N -ATOM 2400 CA ILE B 707 141.795 134.865 209.481 1.00265.59 A C -ATOM 2401 C ILE B 707 142.590 133.849 208.670 1.00265.59 A C -ATOM 2402 O ILE B 707 142.515 132.629 208.902 1.00265.59 A O -ATOM 2403 CB ILE B 707 140.665 135.474 208.634 1.00265.59 A C -ATOM 2404 CG1 ILE B 707 139.734 136.327 209.487 1.00265.59 A C -ATOM 2405 CG2 ILE B 707 139.886 134.379 207.924 1.00265.59 A C -ATOM 2406 CD1 ILE B 707 138.626 136.954 208.679 1.00265.59 A C -ATOM 2407 N VAL B 708 143.373 134.348 207.710 1.00265.97 A N -ATOM 2408 CA VAL B 708 144.186 133.462 206.886 1.00265.97 A C -ATOM 2409 C VAL B 708 145.142 132.675 207.758 1.00265.97 A C -ATOM 2410 O VAL B 708 145.269 131.458 207.612 1.00265.97 A O -ATOM 2411 CB VAL B 708 144.940 134.259 205.806 1.00265.97 A C -ATOM 2412 CG1 VAL B 708 145.791 133.320 204.961 1.00265.97 A C -ATOM 2413 CG2 VAL B 708 143.965 135.010 204.935 1.00265.97 A C -ATOM 2414 N TYR B 709 145.815 133.349 208.691 1.00271.70 A N -ATOM 2415 CA TYR B 709 146.778 132.669 209.551 1.00271.70 A C -ATOM 2416 C TYR B 709 146.113 131.564 210.368 1.00271.70 A C -ATOM 2417 O TYR B 709 146.640 130.448 210.483 1.00271.70 A O -ATOM 2418 CB TYR B 709 147.450 133.687 210.468 1.00271.70 A C -ATOM 2419 CG TYR B 709 148.191 133.072 211.625 1.00271.70 A C -ATOM 2420 CD1 TYR B 709 149.485 132.600 211.471 1.00271.70 A C -ATOM 2421 CD2 TYR B 709 147.598 132.969 212.875 1.00271.70 A C -ATOM 2422 CE1 TYR B 709 150.165 132.040 212.528 1.00271.70 A C -ATOM 2423 CE2 TYR B 709 148.267 132.408 213.935 1.00271.70 A C -ATOM 2424 CZ TYR B 709 149.550 131.945 213.757 1.00271.70 A C -ATOM 2425 OH TYR B 709 150.219 131.389 214.817 1.00271.70 A O -ATOM 2426 N GLU B 710 144.950 131.868 210.946 1.00266.65 A N -ATOM 2427 CA GLU B 710 144.232 130.914 211.778 1.00266.65 A C -ATOM 2428 C GLU B 710 143.895 129.657 210.994 1.00266.65 A C -ATOM 2429 O GLU B 710 144.147 128.535 211.449 1.00266.65 A O -ATOM 2430 CB GLU B 710 142.965 131.579 212.321 1.00266.65 A C -ATOM 2431 CG GLU B 710 142.046 130.663 213.099 1.00266.65 A C -ATOM 2432 CD GLU B 710 140.778 131.366 213.540 1.00266.65 A C -ATOM 2433 OE1 GLU B 710 140.509 132.477 213.037 1.00266.65 A O -ATOM 2434 OE2 GLU B 710 140.052 130.810 214.389 1.00266.65 A O1- -ATOM 2435 N LYS B 711 143.333 129.826 209.796 1.00267.37 A N -ATOM 2436 CA LYS B 711 142.979 128.644 209.014 1.00267.37 A C -ATOM 2437 C LYS B 711 144.221 127.934 208.484 1.00267.37 A C -ATOM 2438 O LYS B 711 144.234 126.704 208.356 1.00267.37 A O -ATOM 2439 CB LYS B 711 142.028 129.020 207.880 1.00267.37 A C -ATOM 2440 CG LYS B 711 140.572 128.703 208.202 1.00267.37 A C -ATOM 2441 CD LYS B 711 140.178 129.239 209.573 1.00267.37 A C -ATOM 2442 CE LYS B 711 138.753 128.855 209.943 1.00267.37 A C -ATOM 2443 NZ LYS B 711 138.382 129.370 211.292 1.00267.37 A N1+ -ATOM 2444 N ILE B 712 145.279 128.692 208.185 1.00270.47 A N -ATOM 2445 CA ILE B 712 146.538 128.113 207.725 1.00270.47 A C -ATOM 2446 C ILE B 712 147.096 127.161 208.764 1.00270.47 A C -ATOM 2447 O ILE B 712 147.626 126.094 208.427 1.00270.47 A O -ATOM 2448 CB ILE B 712 147.545 129.237 207.392 1.00270.47 A C -ATOM 2449 CG1 ILE B 712 147.229 129.884 206.042 1.00270.47 A C -ATOM 2450 CG2 ILE B 712 148.970 128.713 207.403 1.00270.47 A C -ATOM 2451 CD1 ILE B 712 147.473 128.998 204.869 1.00270.47 A C -ATOM 2452 N MET B 713 146.983 127.522 210.042 1.00272.70 A N -ATOM 2453 CA MET B 713 147.569 126.688 211.086 1.00272.70 A C -ATOM 2454 C MET B 713 146.883 125.334 211.230 1.00272.70 A C -ATOM 2455 O MET B 713 147.480 124.417 211.803 1.00272.70 A O -ATOM 2456 CB MET B 713 147.557 127.433 212.418 1.00272.70 A C -ATOM 2457 CG MET B 713 148.725 128.380 212.535 1.00272.70 A C -ATOM 2458 SD MET B 713 150.202 127.553 211.915 1.00272.70 A S -ATOM 2459 CE MET B 713 151.246 128.949 211.527 1.00272.70 A C -ATOM 2460 N GLU B 714 145.656 125.180 210.727 1.00270.37 A N -ATOM 2461 CA GLU B 714 144.999 123.877 210.797 1.00270.37 A C -ATOM 2462 C GLU B 714 145.739 122.838 209.963 1.00270.37 A C -ATOM 2463 O GLU B 714 145.908 121.691 210.391 1.00270.37 A O -ATOM 2464 CB GLU B 714 143.547 123.993 210.339 1.00270.37 A C -ATOM 2465 CG GLU B 714 142.661 124.783 211.281 1.00270.37 A C -ATOM 2466 CD GLU B 714 141.234 124.874 210.787 1.00270.37 A C -ATOM 2467 OE1 GLU B 714 140.980 124.479 209.630 1.00270.37 A O -ATOM 2468 OE2 GLU B 714 140.366 125.337 211.554 1.00270.37 A O1- -ATOM 2469 N HIS B 715 146.184 123.219 208.770 1.00272.37 A N -ATOM 2470 CA HIS B 715 146.916 122.339 207.866 1.00272.37 A C -ATOM 2471 C HIS B 715 148.372 122.774 207.748 1.00272.37 A C -ATOM 2472 O HIS B 715 148.968 122.735 206.669 1.00272.37 A O -ATOM 2473 CB HIS B 715 146.249 122.300 206.499 1.00272.37 A C -ATOM 2474 CG HIS B 715 144.816 121.870 206.537 1.00272.37 A C -ATOM 2475 CD2 HIS B 715 143.672 122.588 206.634 1.00272.37 A C -ATOM 2476 ND1 HIS B 715 144.434 120.547 206.485 1.00272.37 A N -ATOM 2477 CE1 HIS B 715 143.117 120.469 206.543 1.00272.37 A C -ATOM 2478 NE2 HIS B 715 142.631 121.694 206.633 1.00272.37 A N -ATOM 2479 N ALA B 716 148.953 123.204 208.868 1.00277.95 A N -ATOM 2480 CA ALA B 716 150.315 123.726 208.849 1.00277.95 A C -ATOM 2481 C ALA B 716 151.331 122.634 208.534 1.00277.95 A C -ATOM 2482 O ALA B 716 152.267 122.856 207.758 1.00277.95 A O -ATOM 2483 CB ALA B 716 150.637 124.388 210.189 1.00277.95 A C -ATOM 2484 N GLY B 717 151.163 121.453 209.120 1.00274.90 A N -ATOM 2485 CA GLY B 717 152.165 120.416 208.984 1.00274.90 A C -ATOM 2486 C GLY B 717 151.742 119.210 208.174 1.00274.90 A C -ATOM 2487 O GLY B 717 152.552 118.306 207.946 1.00274.90 A O -ATOM 2488 N LYS B 718 150.484 119.171 207.729 1.00271.03 A N -ATOM 2489 CA LYS B 718 149.958 117.981 207.077 1.00271.03 A C -ATOM 2490 C LYS B 718 149.435 118.194 205.663 1.00271.03 A C -ATOM 2491 O LYS B 718 149.327 117.212 204.921 1.00271.03 A O -ATOM 2492 CB LYS B 718 148.834 117.358 207.923 1.00271.03 A C -ATOM 2493 CG LYS B 718 147.629 118.256 208.138 1.00271.03 A C -ATOM 2494 CD LYS B 718 146.562 117.535 208.946 1.00271.03 A C -ATOM 2495 CE LYS B 718 145.325 118.396 209.132 1.00271.03 A C -ATOM 2496 NZ LYS B 718 144.268 117.675 209.895 1.00271.03 A N1+ -ATOM 2497 N ASN B 719 149.108 119.422 205.262 1.00271.42 A N -ATOM 2498 CA ASN B 719 148.507 119.637 203.951 1.00271.42 A C -ATOM 2499 C ASN B 719 149.114 120.853 203.271 1.00271.42 A C -ATOM 2500 O ASN B 719 149.317 121.889 203.910 1.00271.42 A O -ATOM 2501 CB ASN B 719 146.988 119.805 204.065 1.00271.42 A C -ATOM 2502 CG ASN B 719 146.324 118.605 204.697 1.00271.42 A C -ATOM 2503 ND2 ASN B 719 146.783 117.417 204.329 1.00271.42 A N -ATOM 2504 OD1 ASN B 719 145.420 118.740 205.519 1.00271.42 A O -ATOM 2505 N GLN B 720 149.395 120.720 201.976 1.00275.20 A N -ATOM 2506 CA GLN B 720 149.867 121.839 201.164 1.00275.20 A C -ATOM 2507 C GLN B 720 148.731 122.833 200.970 1.00275.20 A C -ATOM 2508 O GLN B 720 147.684 122.486 200.412 1.00275.20 A O -ATOM 2509 CB GLN B 720 150.372 121.341 199.813 1.00275.20 A C -ATOM 2510 CG GLN B 720 151.785 120.802 199.803 1.00275.20 A C -ATOM 2511 CD GLN B 720 152.252 120.461 198.399 1.00275.20 A C -ATOM 2512 NE2 GLN B 720 153.369 121.049 197.987 1.00275.20 A N -ATOM 2513 OE1 GLN B 720 151.608 119.688 197.689 1.00275.20 A O -ATOM 2514 N VAL B 721 148.928 124.065 201.413 1.00271.52 A N -ATOM 2515 CA VAL B 721 147.901 125.089 201.276 1.00271.52 A C -ATOM 2516 C VAL B 721 148.270 126.033 200.142 1.00271.52 A C -ATOM 2517 O VAL B 721 149.413 126.502 200.036 1.00271.52 A O -ATOM 2518 CB VAL B 721 147.696 125.857 202.593 1.00271.52 A C -ATOM 2519 CG1 VAL B 721 146.446 126.712 202.490 1.00271.52 A C -ATOM 2520 CG2 VAL B 721 147.590 124.891 203.763 1.00271.52 A C -ATOM 2521 N LEU B 722 147.290 126.293 199.283 1.00266.56 A N -ATOM 2522 CA LEU B 722 147.401 127.259 198.199 1.00266.56 A C -ATOM 2523 C LEU B 722 146.485 128.432 198.497 1.00266.56 A C -ATOM 2524 O LEU B 722 145.276 128.253 198.657 1.00266.56 A O -ATOM 2525 CB LEU B 722 147.017 126.642 196.853 1.00266.56 A C -ATOM 2526 CG LEU B 722 148.045 125.757 196.159 1.00266.56 A C -ATOM 2527 CD1 LEU B 722 147.584 125.391 194.760 1.00266.56 A C -ATOM 2528 CD2 LEU B 722 149.364 126.475 196.110 1.00266.56 A C -ATOM 2529 N VAL B 723 147.053 129.628 198.543 1.00263.38 A N -ATOM 2530 CA VAL B 723 146.304 130.847 198.809 1.00263.38 A C -ATOM 2531 C VAL B 723 146.249 131.657 197.526 1.00263.38 A C -ATOM 2532 O VAL B 723 147.214 131.681 196.756 1.00263.38 A O -ATOM 2533 CB VAL B 723 146.940 131.658 199.952 1.00263.38 A C -ATOM 2534 CG1 VAL B 723 146.113 132.894 200.256 1.00263.38 A C -ATOM 2535 CG2 VAL B 723 147.086 130.790 201.190 1.00263.38 A C -ATOM 2536 N PHE B 724 145.110 132.291 197.276 1.00255.75 A N -ATOM 2537 CA PHE B 724 144.940 133.145 196.111 1.00255.75 A C -ATOM 2538 C PHE B 724 144.734 134.592 196.540 1.00255.75 A C -ATOM 2539 O PHE B 724 144.068 134.865 197.544 1.00255.75 A O -ATOM 2540 CB PHE B 724 143.762 132.681 195.256 1.00255.75 A C -ATOM 2541 CG PHE B 724 144.050 131.456 194.439 1.00255.75 A C -ATOM 2542 CD1 PHE B 724 144.513 131.568 193.141 1.00255.75 A C -ATOM 2543 CD2 PHE B 724 143.847 130.194 194.965 1.00255.75 A C -ATOM 2544 CE1 PHE B 724 144.773 130.443 192.382 1.00255.75 A C -ATOM 2545 CE2 PHE B 724 144.109 129.066 194.214 1.00255.75 A C -ATOM 2546 CZ PHE B 724 144.571 129.190 192.920 1.00255.75 A C -ATOM 2547 N VAL B 725 145.316 135.514 195.774 1.00253.81 A N -ATOM 2548 CA VAL B 725 145.190 136.942 196.023 1.00253.81 A C -ATOM 2549 C VAL B 725 144.787 137.629 194.726 1.00253.81 A C -ATOM 2550 O VAL B 725 144.957 137.093 193.628 1.00253.81 A O -ATOM 2551 CB VAL B 725 146.486 137.569 196.585 1.00253.81 A C -ATOM 2552 CG1 VAL B 725 146.815 136.983 197.949 1.00253.81 A C -ATOM 2553 CG2 VAL B 725 147.640 137.380 195.614 1.00253.81 A C -ATOM 2554 N HIS B 726 144.243 138.839 194.869 1.00241.66 A N -ATOM 2555 CA HIS B 726 143.637 139.513 193.727 1.00241.66 A C -ATOM 2556 C HIS B 726 144.686 140.067 192.769 1.00241.66 A C -ATOM 2557 O HIS B 726 144.531 139.961 191.548 1.00241.66 A O -ATOM 2558 CB HIS B 726 142.706 140.625 194.212 1.00241.66 A C -ATOM 2559 CG HIS B 726 143.418 141.782 194.839 1.00241.66 A C -ATOM 2560 CD2 HIS B 726 143.705 143.016 194.359 1.00241.66 A C -ATOM 2561 ND1 HIS B 726 143.926 141.742 196.119 1.00241.66 A N -ATOM 2562 CE1 HIS B 726 144.496 142.899 196.401 1.00241.66 A C -ATOM 2563 NE2 HIS B 726 144.376 143.690 195.350 1.00241.66 A N -ATOM 2564 N SER B 727 145.761 140.652 193.291 1.00244.27 A N -ATOM 2565 CA SER B 727 146.698 141.397 192.465 1.00244.27 A C -ATOM 2566 C SER B 727 148.084 140.766 192.498 1.00244.27 A C -ATOM 2567 O SER B 727 148.428 140.001 193.402 1.00244.27 A O -ATOM 2568 CB SER B 727 146.788 142.864 192.905 1.00244.27 A C -ATOM 2569 OG SER B 727 147.222 142.976 194.246 1.00244.27 A O -ATOM 2570 N ARG B 728 148.875 141.111 191.480 1.00252.79 A N -ATOM 2571 CA ARG B 728 150.210 140.543 191.331 1.00252.79 A C -ATOM 2572 C ARG B 728 151.127 140.960 192.476 1.00252.79 A C -ATOM 2573 O ARG B 728 151.903 140.143 192.984 1.00252.79 A O -ATOM 2574 CB ARG B 728 150.795 140.965 189.984 1.00252.79 A C -ATOM 2575 CG ARG B 728 152.153 140.378 189.676 1.00252.79 A C -ATOM 2576 CD ARG B 728 152.695 140.907 188.355 1.00252.79 A C -ATOM 2577 NE ARG B 728 151.884 140.495 187.216 1.00252.79 A N -ATOM 2578 CZ ARG B 728 152.241 140.647 185.948 1.00252.79 A C -ATOM 2579 NH1 ARG B 728 153.405 141.184 185.617 1.00252.79 A N1+ -ATOM 2580 NH2 ARG B 728 151.413 140.248 184.987 1.00252.79 A N -ATOM 2581 N LYS B 729 151.058 142.226 192.891 1.00249.18 A N -ATOM 2582 CA LYS B 729 151.919 142.693 193.972 1.00249.18 A C -ATOM 2583 C LYS B 729 151.483 142.135 195.321 1.00249.18 A C -ATOM 2584 O LYS B 729 152.324 141.910 196.199 1.00249.18 A O -ATOM 2585 CB LYS B 729 151.936 144.222 194.006 1.00249.18 A C -ATOM 2586 CG LYS B 729 152.761 144.809 195.139 1.00249.18 A C -ATOM 2587 CD LYS B 729 152.961 146.306 194.975 1.00249.18 A C -ATOM 2588 CE LYS B 729 153.764 146.874 196.133 1.00249.18 A C -ATOM 2589 NZ LYS B 729 155.018 146.102 196.362 1.00249.18 A N1+ -ATOM 2590 N GLU B 730 150.182 141.893 195.498 1.00257.53 A N -ATOM 2591 CA GLU B 730 149.670 141.421 196.779 1.00257.53 A C -ATOM 2592 C GLU B 730 150.222 140.053 197.159 1.00257.53 A C -ATOM 2593 O GLU B 730 150.203 139.700 198.341 1.00257.53 A O -ATOM 2594 CB GLU B 730 148.140 141.382 196.740 1.00257.53 A C -ATOM 2595 CG GLU B 730 147.459 140.999 198.047 1.00257.53 A C -ATOM 2596 CD GLU B 730 147.654 142.027 199.147 1.00257.53 A C -ATOM 2597 OE1 GLU B 730 148.012 143.183 198.836 1.00257.53 A O -ATOM 2598 OE2 GLU B 730 147.444 141.677 200.327 1.00257.53 A O1- -ATOM 2599 N THR B 731 150.717 139.280 196.193 1.00261.79 A N -ATOM 2600 CA THR B 731 151.208 137.939 196.493 1.00261.79 A C -ATOM 2601 C THR B 731 152.374 137.983 197.476 1.00261.79 A C -ATOM 2602 O THR B 731 152.342 137.341 198.536 1.00261.79 A O -ATOM 2603 CB THR B 731 151.626 137.247 195.196 1.00261.79 A C -ATOM 2604 CG2 THR B 731 151.820 135.766 195.427 1.00261.79 A C -ATOM 2605 OG1 THR B 731 150.611 137.439 194.204 1.00261.79 A O -ATOM 2606 N GLY B 732 153.409 138.756 197.144 1.00264.99 A N -ATOM 2607 CA GLY B 732 154.564 138.841 198.019 1.00264.99 A C -ATOM 2608 C GLY B 732 154.241 139.501 199.343 1.00264.99 A C -ATOM 2609 O GLY B 732 154.763 139.108 200.389 1.00264.99 A O -ATOM 2610 N LYS B 733 153.376 140.517 199.316 1.00261.92 A N -ATOM 2611 CA LYS B 733 152.981 141.178 200.553 1.00261.92 A C -ATOM 2612 C LYS B 733 152.265 140.212 201.486 1.00261.92 A C -ATOM 2613 O LYS B 733 152.549 140.170 202.688 1.00261.92 A O -ATOM 2614 CB LYS B 733 152.094 142.382 200.241 1.00261.92 A C -ATOM 2615 CG LYS B 733 151.617 143.131 201.469 1.00261.92 A C -ATOM 2616 CD LYS B 733 150.737 144.308 201.087 1.00261.92 A C -ATOM 2617 CE LYS B 733 151.484 145.295 200.205 1.00261.92 A C -ATOM 2618 NZ LYS B 733 150.642 146.474 199.859 1.00261.92 A N1+ -ATOM 2619 N THR B 734 151.342 139.416 200.944 1.00264.11 A N -ATOM 2620 CA THR B 734 150.635 138.435 201.758 1.00264.11 A C -ATOM 2621 C THR B 734 151.587 137.375 202.290 1.00264.11 A C -ATOM 2622 O THR B 734 151.484 136.966 203.453 1.00264.11 A O -ATOM 2623 CB THR B 734 149.515 137.788 200.945 1.00264.11 A C -ATOM 2624 CG2 THR B 734 148.764 136.773 201.789 1.00264.11 A C -ATOM 2625 OG1 THR B 734 148.602 138.799 200.502 1.00264.11 A O -ATOM 2626 N ALA B 735 152.523 136.917 201.455 1.00268.97 A N -ATOM 2627 CA ALA B 735 153.479 135.910 201.906 1.00268.97 A C -ATOM 2628 C ALA B 735 154.344 136.441 203.043 1.00268.97 A C -ATOM 2629 O ALA B 735 154.575 135.749 204.042 1.00268.97 A O -ATOM 2630 CB ALA B 735 154.350 135.454 200.738 1.00268.97 A C -ATOM 2631 N ARG B 736 154.835 137.673 202.908 1.00269.01 A N -ATOM 2632 CA ARG B 736 155.657 138.250 203.964 1.00269.01 A C -ATOM 2633 C ARG B 736 154.844 138.488 205.229 1.00269.01 A C -ATOM 2634 O ARG B 736 155.343 138.280 206.341 1.00269.01 A O -ATOM 2635 CB ARG B 736 156.303 139.546 203.478 1.00269.01 A C -ATOM 2636 CG ARG B 736 157.347 139.331 202.394 1.00269.01 A C -ATOM 2637 CD ARG B 736 158.049 140.626 202.030 1.00269.01 A C -ATOM 2638 NE ARG B 736 157.123 141.611 201.485 1.00269.01 A N -ATOM 2639 CZ ARG B 736 156.828 141.729 200.198 1.00269.01 A C -ATOM 2640 NH1 ARG B 736 157.371 140.935 199.289 1.00269.01 A N1+ -ATOM 2641 NH2 ARG B 736 155.967 142.666 199.814 1.00269.01 A N -ATOM 2642 N ALA B 737 153.590 138.923 205.083 1.00270.05 A N -ATOM 2643 CA ALA B 737 152.746 139.143 206.251 1.00270.05 A C -ATOM 2644 C ALA B 737 152.482 137.843 206.998 1.00270.05 A C -ATOM 2645 O ALA B 737 152.569 137.799 208.231 1.00270.05 A O -ATOM 2646 CB ALA B 737 151.431 139.798 205.831 1.00270.05 A C -ATOM 2647 N ILE B 738 152.156 136.771 206.272 1.00272.23 A N -ATOM 2648 CA ILE B 738 151.860 135.506 206.937 1.00272.23 A C -ATOM 2649 C ILE B 738 153.125 134.914 207.547 1.00272.23 A C -ATOM 2650 O ILE B 738 153.087 134.331 208.637 1.00272.23 A O -ATOM 2651 CB ILE B 738 151.170 134.526 205.968 1.00272.23 A C -ATOM 2652 CG1 ILE B 738 150.771 133.247 206.703 1.00272.23 A C -ATOM 2653 CG2 ILE B 738 152.060 134.178 204.796 1.00272.23 A C -ATOM 2654 CD1 ILE B 738 149.870 133.490 207.878 1.00272.23 A C -ATOM 2655 N ARG B 739 154.263 135.053 206.863 1.00275.98 A N -ATOM 2656 CA ARG B 739 155.520 134.569 207.421 1.00275.98 A C -ATOM 2657 C ARG B 739 155.874 135.326 208.695 1.00275.98 A C -ATOM 2658 O ARG B 739 156.293 134.728 209.692 1.00275.98 A O -ATOM 2659 CB ARG B 739 156.634 134.695 206.382 1.00275.98 A C -ATOM 2660 CG ARG B 739 157.954 134.041 206.772 1.00275.98 A C -ATOM 2661 CD ARG B 739 158.877 135.008 207.499 1.00275.98 A C -ATOM 2662 NE ARG B 739 158.861 136.331 206.887 1.00275.98 A N -ATOM 2663 CZ ARG B 739 159.589 136.678 205.835 1.00275.98 A C -ATOM 2664 NH1 ARG B 739 160.408 135.821 205.248 1.00275.98 A N1+ -ATOM 2665 NH2 ARG B 739 159.492 137.916 205.360 1.00275.98 A N -ATOM 2666 N ASP B 740 155.721 136.651 208.675 1.00276.50 A N -ATOM 2667 CA ASP B 740 156.017 137.438 209.866 1.00276.50 A C -ATOM 2668 C ASP B 740 155.059 137.101 210.999 1.00276.50 A C -ATOM 2669 O ASP B 740 155.473 136.985 212.158 1.00276.50 A O -ATOM 2670 CB ASP B 740 155.960 138.929 209.539 1.00276.50 A C -ATOM 2671 CG ASP B 740 157.061 139.357 208.592 1.00276.50 A C -ATOM 2672 OD1 ASP B 740 158.142 138.733 208.616 1.00276.50 A O -ATOM 2673 OD2 ASP B 740 156.844 140.315 207.822 1.00276.50 A O1- -ATOM 2674 N MET B 741 153.773 136.931 210.682 1.00279.06 A N -ATOM 2675 CA MET B 741 152.787 136.646 211.720 1.00279.06 A C -ATOM 2676 C MET B 741 153.075 135.320 212.411 1.00279.06 A C -ATOM 2677 O MET B 741 152.987 135.220 213.640 1.00279.06 A O -ATOM 2678 CB MET B 741 151.382 136.642 211.120 1.00279.06 A C -ATOM 2679 CG MET B 741 150.278 136.394 212.135 1.00279.06 A C -ATOM 2680 SD MET B 741 150.143 137.709 213.362 1.00279.06 A S -ATOM 2681 CE MET B 741 149.665 139.093 212.329 1.00279.06 A C -ATOM 2682 N CYS B 742 153.421 134.288 211.639 1.00280.45 A N -ATOM 2683 CA CYS B 742 153.701 132.991 212.244 1.00280.45 A C -ATOM 2684 C CYS B 742 155.034 132.990 212.981 1.00280.45 A C -ATOM 2685 O CYS B 742 155.181 132.294 213.991 1.00280.45 A O -ATOM 2686 CB CYS B 742 153.680 131.894 211.179 1.00280.45 A C -ATOM 2687 SG CYS B 742 155.096 131.896 210.059 1.00280.45 A S -ATOM 2688 N LEU B 743 156.012 133.754 212.492 1.00278.99 A N -ATOM 2689 CA LEU B 743 157.329 133.761 213.117 1.00278.99 A C -ATOM 2690 C LEU B 743 157.335 134.544 214.426 1.00278.99 A C -ATOM 2691 O LEU B 743 157.922 134.092 215.415 1.00278.99 A O -ATOM 2692 CB LEU B 743 158.362 134.336 212.145 1.00278.99 A C -ATOM 2693 CG LEU B 743 159.849 134.236 212.499 1.00278.99 A C -ATOM 2694 CD1 LEU B 743 160.676 134.112 211.230 1.00278.99 A C -ATOM 2695 CD2 LEU B 743 160.315 135.439 213.308 1.00278.99 A C -ATOM 2696 N GLU B 744 156.689 135.713 214.452 1.00281.40 A N -ATOM 2697 CA GLU B 744 156.840 136.612 215.594 1.00281.40 A C -ATOM 2698 C GLU B 744 156.200 136.038 216.852 1.00281.40 A C -ATOM 2699 O GLU B 744 156.729 136.208 217.956 1.00281.40 A O -ATOM 2700 CB GLU B 744 156.257 137.990 215.264 1.00281.40 A C -ATOM 2701 CG GLU B 744 154.755 138.024 215.004 1.00281.40 A C -ATOM 2702 CD GLU B 744 153.939 138.219 216.268 1.00281.40 A C -ATOM 2703 OE1 GLU B 744 154.527 138.582 217.308 1.00281.40 A O -ATOM 2704 OE2 GLU B 744 152.710 138.004 216.222 1.00281.40 A O1- -ATOM 2705 N LYS B 745 155.068 135.358 216.710 1.00281.10 A N -ATOM 2706 CA LYS B 745 154.335 134.817 217.845 1.00281.10 A C -ATOM 2707 C LYS B 745 154.638 133.330 217.963 1.00281.10 A C -ATOM 2708 O LYS B 745 154.337 132.562 217.047 1.00281.10 A O -ATOM 2709 CB LYS B 745 152.834 135.056 217.686 1.00281.10 A C -ATOM 2710 CG LYS B 745 151.977 134.375 218.738 1.00281.10 A C -ATOM 2711 CD LYS B 745 150.539 134.872 218.685 1.00281.10 A C -ATOM 2712 CE LYS B 745 149.903 134.620 217.325 1.00281.10 A C -ATOM 2713 NZ LYS B 745 149.711 133.169 217.050 1.00281.10 A N1+ -ATOM 2714 N ASP B 746 155.290 132.944 219.063 1.00286.91 A N -ATOM 2715 CA ASP B 746 155.477 131.548 219.449 1.00286.91 A C -ATOM 2716 C ASP B 746 156.272 130.746 218.422 1.00286.91 A C -ATOM 2717 O ASP B 746 156.498 129.545 218.612 1.00286.91 A O -ATOM 2718 CB ASP B 746 154.116 130.886 219.694 1.00286.91 A C -ATOM 2719 CG ASP B 746 154.218 129.635 220.545 1.00286.91 A C -ATOM 2720 OD1 ASP B 746 155.300 129.386 221.118 1.00286.91 A O -ATOM 2721 OD2 ASP B 746 153.214 128.898 220.641 1.00286.91 A O1- -ATOM 2722 N THR B 747 156.716 131.398 217.348 1.00287.29 A N -ATOM 2723 CA THR B 747 157.482 130.760 216.278 1.00287.29 A C -ATOM 2724 C THR B 747 156.783 129.493 215.781 1.00287.29 A C -ATOM 2725 O THR B 747 157.288 128.375 215.897 1.00287.29 A O -ATOM 2726 CB THR B 747 158.912 130.462 216.737 1.00287.29 A C -ATOM 2727 CG2 THR B 747 159.812 130.187 215.539 1.00287.29 A C -ATOM 2728 OG1 THR B 747 159.427 131.591 217.453 1.00287.29 A O -ATOM 2729 N LEU B 748 155.581 129.686 215.234 1.00286.62 A N -ATOM 2730 CA LEU B 748 154.838 128.562 214.677 1.00286.62 A C -ATOM 2731 C LEU B 748 155.493 128.007 213.419 1.00286.62 A C -ATOM 2732 O LEU B 748 155.150 126.899 212.994 1.00286.62 A O -ATOM 2733 CB LEU B 748 153.396 128.972 214.363 1.00286.62 A C -ATOM 2734 CG LEU B 748 152.313 129.117 215.446 1.00286.62 A C -ATOM 2735 CD1 LEU B 748 151.998 127.815 216.152 1.00286.62 A C -ATOM 2736 CD2 LEU B 748 152.663 130.170 216.466 1.00286.62 A C -ATOM 2737 N GLY B 749 156.426 128.749 212.817 1.00290.48 A N -ATOM 2738 CA GLY B 749 157.064 128.298 211.595 1.00290.48 A C -ATOM 2739 C GLY B 749 157.920 127.062 211.767 1.00290.48 A C -ATOM 2740 O GLY B 749 158.341 126.467 210.768 1.00290.48 A O -ATOM 2741 N LEU B 750 158.213 126.679 213.012 1.00291.74 A N -ATOM 2742 CA LEU B 750 159.030 125.498 213.264 1.00291.74 A C -ATOM 2743 C LEU B 750 158.405 124.262 212.632 1.00291.74 A C -ATOM 2744 O LEU B 750 159.048 123.543 211.860 1.00291.74 A O -ATOM 2745 CB LEU B 750 159.208 125.298 214.771 1.00291.74 A C -ATOM 2746 CG LEU B 750 159.835 126.435 215.579 1.00291.74 A C -ATOM 2747 CD1 LEU B 750 159.626 126.199 217.068 1.00291.74 A C -ATOM 2748 CD2 LEU B 750 161.313 126.562 215.259 1.00291.74 A C -ATOM 2749 N PHE B 751 157.137 124.008 212.945 1.00290.88 A N -ATOM 2750 CA PHE B 751 156.421 122.888 212.356 1.00290.88 A C -ATOM 2751 C PHE B 751 155.664 123.275 211.098 1.00290.88 A C -ATOM 2752 O PHE B 751 155.352 122.397 210.285 1.00290.88 A O -ATOM 2753 CB PHE B 751 155.445 122.288 213.371 1.00290.88 A C -ATOM 2754 CG PHE B 751 154.316 123.202 213.734 1.00290.88 A C -ATOM 2755 CD1 PHE B 751 154.470 124.147 214.730 1.00290.88 A C -ATOM 2756 CD2 PHE B 751 153.097 123.116 213.080 1.00290.88 A C -ATOM 2757 CE1 PHE B 751 153.436 124.986 215.066 1.00290.88 A C -ATOM 2758 CE2 PHE B 751 152.057 123.956 213.412 1.00290.88 A C -ATOM 2759 CZ PHE B 751 152.226 124.891 214.406 1.00290.88 A C -ATOM 2760 N LEU B 752 155.348 124.562 210.929 1.00289.25 A N -ATOM 2761 CA LEU B 752 154.747 125.015 209.680 1.00289.25 A C -ATOM 2762 C LEU B 752 155.642 124.687 208.496 1.00289.25 A C -ATOM 2763 O LEU B 752 155.147 124.413 207.396 1.00289.25 A O -ATOM 2764 CB LEU B 752 154.465 126.516 209.749 1.00289.25 A C -ATOM 2765 CG LEU B 752 153.898 127.186 208.496 1.00289.25 A C -ATOM 2766 CD1 LEU B 752 152.653 126.465 208.009 1.00289.25 A C -ATOM 2767 CD2 LEU B 752 153.594 128.649 208.770 1.00289.25 A C -ATOM 2768 N ARG B 753 156.958 124.699 208.702 1.00293.41 A N -ATOM 2769 CA ARG B 753 157.888 124.180 207.711 1.00293.41 A C -ATOM 2770 C ARG B 753 158.181 122.702 207.934 1.00293.41 A C -ATOM 2771 O ARG B 753 158.184 121.922 206.975 1.00293.41 A O -ATOM 2772 CB ARG B 753 159.191 124.983 207.734 1.00293.41 A C -ATOM 2773 CG ARG B 753 160.174 124.575 206.654 1.00293.41 A C -ATOM 2774 CD ARG B 753 159.459 124.434 205.324 1.00293.41 A C -ATOM 2775 NE ARG B 753 160.330 123.956 204.259 1.00293.41 A N -ATOM 2776 CZ ARG B 753 159.899 123.555 203.070 1.00293.41 A C -ATOM 2777 NH1 ARG B 753 158.612 123.551 202.767 1.00293.41 A N1+ -ATOM 2778 NH2 ARG B 753 160.782 123.142 202.166 1.00293.41 A N -ATOM 2779 N GLU B 754 158.415 122.309 209.185 1.00297.73 A N -ATOM 2780 CA GLU B 754 158.708 120.927 209.560 1.00297.73 A C -ATOM 2781 C GLU B 754 159.899 120.389 208.762 1.00297.73 A C -ATOM 2782 O GLU B 754 159.792 119.485 207.932 1.00297.73 A O -ATOM 2783 CB GLU B 754 157.471 120.036 209.396 1.00297.73 A C -ATOM 2784 CG GLU B 754 157.645 118.608 209.917 1.00297.73 A C -ATOM 2785 CD GLU B 754 158.088 118.548 211.371 1.00297.73 A C -ATOM 2786 OE1 GLU B 754 157.706 119.441 212.156 1.00297.73 A O -ATOM 2787 OE2 GLU B 754 158.822 117.602 211.729 1.00297.73 A O1- -ATOM 2788 N GLY B 755 161.049 121.012 209.021 1.00302.10 A N -ATOM 2789 CA GLY B 755 162.286 120.504 208.462 1.00302.10 A C -ATOM 2790 C GLY B 755 162.603 119.104 208.940 1.00302.10 A C -ATOM 2791 O GLY B 755 163.154 118.297 208.185 1.00302.10 A O -ATOM 2792 N SER B 756 162.236 118.790 210.182 1.00304.77 A N -ATOM 2793 CA SER B 756 162.497 117.493 210.804 1.00304.77 A C -ATOM 2794 C SER B 756 163.960 117.094 210.619 1.00304.77 A C -ATOM 2795 O SER B 756 164.289 116.047 210.058 1.00304.77 A O -ATOM 2796 CB SER B 756 161.543 116.419 210.270 1.00304.77 A C -ATOM 2797 OG SER B 756 161.429 116.458 208.858 1.00304.77 A O -ATOM 2798 N ALA B 757 164.839 117.972 211.107 1.00305.50 A N -ATOM 2799 CA ALA B 757 166.285 117.830 210.948 1.00305.50 A C -ATOM 2800 C ALA B 757 166.667 117.734 209.471 1.00305.50 A C -ATOM 2801 O ALA B 757 167.449 116.874 209.060 1.00305.50 A O -ATOM 2802 CB ALA B 757 166.815 116.629 211.736 1.00305.50 A C -ATOM 2803 N SER B 758 166.095 118.637 208.670 1.00302.46 A N -ATOM 2804 CA SER B 758 166.386 118.737 207.238 1.00302.46 A C -ATOM 2805 C SER B 758 166.084 117.432 206.505 1.00302.46 A C -ATOM 2806 O SER B 758 166.827 117.012 205.616 1.00302.46 A O -ATOM 2807 CB SER B 758 167.833 119.173 206.995 1.00302.46 A C -ATOM 2808 OG SER B 758 168.116 119.244 205.609 1.00302.46 A O -ATOM 2809 N THR B 759 164.986 116.777 206.888 1.00301.42 A N -ATOM 2810 CA THR B 759 164.518 115.626 206.123 1.00301.42 A C -ATOM 2811 C THR B 759 164.119 116.041 204.713 1.00301.42 A C -ATOM 2812 O THR B 759 164.408 115.334 203.740 1.00301.42 A O -ATOM 2813 CB THR B 759 163.342 114.959 206.838 1.00301.42 A C -ATOM 2814 CG2 THR B 759 162.834 113.764 206.044 1.00301.42 A C -ATOM 2815 OG1 THR B 759 163.754 114.523 208.140 1.00301.42 A O -ATOM 2816 N GLU B 760 163.466 117.190 204.587 1.00295.85 A N -ATOM 2817 CA GLU B 760 162.982 117.699 203.313 1.00295.85 A C -ATOM 2818 C GLU B 760 163.563 119.055 202.942 1.00295.85 A C -ATOM 2819 O GLU B 760 163.685 119.354 201.752 1.00295.85 A O -ATOM 2820 CB GLU B 760 161.444 117.784 203.347 1.00295.85 A C -ATOM 2821 CG GLU B 760 160.785 118.429 202.140 1.00295.85 A C -ATOM 2822 CD GLU B 760 160.677 119.938 202.268 1.00295.85 A C -ATOM 2823 OE1 GLU B 760 160.761 120.447 203.405 1.00295.85 A O -ATOM 2824 OE2 GLU B 760 160.522 120.615 201.231 1.00295.85 A O1- -ATOM 2825 N VAL B 761 163.951 119.869 203.928 1.00295.24 A N -ATOM 2826 CA VAL B 761 164.372 121.243 203.677 1.00295.24 A C -ATOM 2827 C VAL B 761 165.636 121.314 202.828 1.00295.24 A C -ATOM 2828 O VAL B 761 165.882 122.335 202.179 1.00295.24 A O -ATOM 2829 CB VAL B 761 164.532 121.972 205.034 1.00295.24 A C -ATOM 2830 CG1 VAL B 761 165.360 123.244 204.911 1.00295.24 A C -ATOM 2831 CG2 VAL B 761 163.166 122.306 205.600 1.00295.24 A C -ATOM 2832 N LEU B 762 166.416 120.230 202.772 1.00295.54 A N -ATOM 2833 CA LEU B 762 167.686 120.255 202.049 1.00295.54 A C -ATOM 2834 C LEU B 762 167.508 120.701 200.601 1.00295.54 A C -ATOM 2835 O LEU B 762 168.345 121.436 200.065 1.00295.54 A O -ATOM 2836 CB LEU B 762 168.346 118.878 202.098 1.00295.54 A C -ATOM 2837 CG LEU B 762 169.677 118.756 201.354 1.00295.54 A C -ATOM 2838 CD1 LEU B 762 170.722 119.678 201.969 1.00295.54 A C -ATOM 2839 CD2 LEU B 762 170.165 117.315 201.340 1.00295.54 A C -ATOM 2840 N ARG B 763 166.426 120.266 199.950 1.00294.86 A N -ATOM 2841 CA ARG B 763 166.209 120.647 198.558 1.00294.86 A C -ATOM 2842 C ARG B 763 165.989 122.149 198.419 1.00294.86 A C -ATOM 2843 O ARG B 763 166.537 122.781 197.509 1.00294.86 A O -ATOM 2844 CB ARG B 763 165.027 119.871 197.977 1.00294.86 A C -ATOM 2845 CG ARG B 763 165.273 118.375 197.875 1.00294.86 A C -ATOM 2846 CD ARG B 763 164.175 117.677 197.091 1.00294.86 A C -ATOM 2847 NE ARG B 763 164.322 116.227 197.126 1.00294.86 A N -ATOM 2848 CZ ARG B 763 163.445 115.370 196.621 1.00294.86 A C -ATOM 2849 NH1 ARG B 763 162.337 115.783 196.028 1.00294.86 A N1+ -ATOM 2850 NH2 ARG B 763 163.684 114.065 196.716 1.00294.86 A N -ATOM 2851 N THR B 764 165.193 122.740 199.313 1.00296.28 A N -ATOM 2852 CA THR B 764 164.962 124.180 199.248 1.00296.28 A C -ATOM 2853 C THR B 764 166.217 124.957 199.623 1.00296.28 A C -ATOM 2854 O THR B 764 166.485 126.025 199.059 1.00296.28 A O -ATOM 2855 CB THR B 764 163.796 124.571 200.156 1.00296.28 A C -ATOM 2856 CG2 THR B 764 162.485 124.053 199.584 1.00296.28 A C -ATOM 2857 OG1 THR B 764 164.000 124.025 201.465 1.00296.28 A O -ATOM 2858 N GLU B 765 166.994 124.439 200.575 1.00295.26 A N -ATOM 2859 CA GLU B 765 168.274 125.054 200.902 1.00295.26 A C -ATOM 2860 C GLU B 765 169.222 125.008 199.713 1.00295.26 A C -ATOM 2861 O GLU B 765 170.073 125.891 199.559 1.00295.26 A O -ATOM 2862 CB GLU B 765 168.894 124.358 202.114 1.00295.26 A C -ATOM 2863 CG GLU B 765 170.240 124.920 202.538 1.00295.26 A C -ATOM 2864 CD GLU B 765 170.813 124.209 203.746 1.00295.26 A C -ATOM 2865 OE1 GLU B 765 170.036 123.566 204.482 1.00295.26 A O -ATOM 2866 OE2 GLU B 765 172.040 124.291 203.956 1.00295.26 A O1- -ATOM 2867 N ALA B 766 169.096 123.988 198.865 1.00295.26 A N -ATOM 2868 CA ALA B 766 169.873 123.953 197.633 1.00295.26 A C -ATOM 2869 C ALA B 766 169.298 124.900 196.587 1.00295.26 A C -ATOM 2870 O ALA B 766 170.046 125.481 195.793 1.00295.26 A O -ATOM 2871 CB ALA B 766 169.930 122.526 197.088 1.00295.26 A C -ATOM 2872 N GLU B 767 167.979 125.075 196.579 1.00294.43 A N -ATOM 2873 CA GLU B 767 167.303 125.892 195.582 1.00294.43 A C -ATOM 2874 C GLU B 767 167.177 127.352 195.994 1.00294.43 A C -ATOM 2875 O GLU B 767 166.501 128.120 195.302 1.00294.43 A O -ATOM 2876 CB GLU B 767 165.916 125.318 195.279 1.00294.43 A C -ATOM 2877 CG GLU B 767 165.931 123.950 194.607 1.00294.43 A C -ATOM 2878 CD GLU B 767 166.420 123.993 193.169 1.00294.43 A C -ATOM 2879 OE1 GLU B 767 166.640 125.102 192.635 1.00294.43 A O -ATOM 2880 OE2 GLU B 767 166.579 122.911 192.567 1.00294.43 A O1- -ATOM 2881 N GLN B 768 167.805 127.753 197.101 1.00294.98 A N -ATOM 2882 CA GLN B 768 167.762 129.153 197.507 1.00294.98 A C -ATOM 2883 C GLN B 768 168.492 130.059 196.526 1.00294.98 A C -ATOM 2884 O GLN B 768 168.335 131.282 196.595 1.00294.98 A O -ATOM 2885 CB GLN B 768 168.354 129.317 198.910 1.00294.98 A C -ATOM 2886 CG GLN B 768 169.818 128.909 199.036 1.00294.98 A C -ATOM 2887 CD GLN B 768 170.785 129.995 198.602 1.00294.98 A C -ATOM 2888 NE2 GLN B 768 171.932 129.587 198.069 1.00294.98 A N -ATOM 2889 OE1 GLN B 768 170.503 131.185 198.737 1.00294.98 A O -ATOM 2890 N CYS B 769 169.282 129.492 195.614 1.00293.94 A N -ATOM 2891 CA CYS B 769 170.140 130.276 194.727 1.00293.94 A C -ATOM 2892 C CYS B 769 169.323 130.937 193.613 1.00293.94 A C -ATOM 2893 O CYS B 769 169.519 130.702 192.421 1.00293.94 A O -ATOM 2894 CB CYS B 769 171.243 129.393 194.159 1.00293.94 A C -ATOM 2895 SG CYS B 769 170.652 127.868 193.387 1.00293.94 A S -ATOM 2896 N LYS B 770 168.392 131.787 194.031 1.00289.93 A N -ATOM 2897 CA LYS B 770 167.594 132.617 193.142 1.00289.93 A C -ATOM 2898 C LYS B 770 167.993 134.079 193.328 1.00289.93 A C -ATOM 2899 O LYS B 770 168.862 134.414 194.138 1.00289.93 A O -ATOM 2900 CB LYS B 770 166.100 132.408 193.401 1.00289.93 A C -ATOM 2901 CG LYS B 770 165.601 130.993 193.127 1.00289.93 A C -ATOM 2902 CD LYS B 770 165.600 130.671 191.638 1.00289.93 A C -ATOM 2903 CE LYS B 770 166.704 129.689 191.274 1.00289.93 A C -ATOM 2904 NZ LYS B 770 166.699 129.363 189.822 1.00289.93 A N1+ -ATOM 2905 N ASN B 771 167.349 134.958 192.565 1.00286.26 A N -ATOM 2906 CA ASN B 771 167.625 136.389 192.624 1.00286.26 A C -ATOM 2907 C ASN B 771 166.331 137.188 192.676 1.00286.26 A C -ATOM 2908 O ASN B 771 166.207 138.249 192.059 1.00286.26 A O -ATOM 2909 CB ASN B 771 168.491 136.831 191.446 1.00286.26 A C -ATOM 2910 CG ASN B 771 167.968 136.332 190.115 1.00286.26 A C -ATOM 2911 ND2 ASN B 771 168.749 136.536 189.060 1.00286.26 A N -ATOM 2912 OD1 ASN B 771 166.876 135.772 190.032 1.00286.26 A O -ATOM 2913 N LEU B 772 165.345 136.685 193.417 1.00282.76 A N -ATOM 2914 CA LEU B 772 164.098 137.408 193.628 1.00282.76 A C -ATOM 2915 C LEU B 772 163.734 137.411 195.107 1.00282.76 A C -ATOM 2916 O LEU B 772 164.519 136.961 195.946 1.00282.76 A O -ATOM 2917 CB LEU B 772 162.960 136.793 192.809 1.00282.76 A C -ATOM 2918 CG LEU B 772 162.741 137.282 191.373 1.00282.76 A C -ATOM 2919 CD1 LEU B 772 163.809 136.755 190.429 1.00282.76 A C -ATOM 2920 CD2 LEU B 772 161.354 136.895 190.884 1.00282.76 A C -ATOM 2921 N GLU B 773 162.547 137.922 195.436 1.00281.27 A N -ATOM 2922 CA GLU B 773 162.056 137.825 196.804 1.00281.27 A C -ATOM 2923 C GLU B 773 161.710 136.396 197.194 1.00281.27 A C -ATOM 2924 O GLU B 773 161.542 136.120 198.387 1.00281.27 A O -ATOM 2925 CB GLU B 773 160.836 138.728 196.992 1.00281.27 A C -ATOM 2926 CG GLU B 773 159.769 138.555 195.928 1.00281.27 A C -ATOM 2927 CD GLU B 773 158.570 139.458 196.151 1.00281.27 A C -ATOM 2928 OE1 GLU B 773 158.389 139.943 197.287 1.00281.27 A O -ATOM 2929 OE2 GLU B 773 157.809 139.685 195.187 1.00281.27 A O1- -ATOM 2930 N LEU B 774 161.600 135.489 196.220 1.00284.15 A N -ATOM 2931 CA LEU B 774 161.426 134.074 196.518 1.00284.15 A C -ATOM 2932 C LEU B 774 162.606 133.514 197.298 1.00284.15 A C -ATOM 2933 O LEU B 774 162.455 132.506 197.999 1.00284.15 A O -ATOM 2934 CB LEU B 774 161.240 133.294 195.216 1.00284.15 A C -ATOM 2935 CG LEU B 774 160.633 131.895 195.302 1.00284.15 A C -ATOM 2936 CD1 LEU B 774 159.203 131.973 195.807 1.00284.15 A C -ATOM 2937 CD2 LEU B 774 160.693 131.205 193.948 1.00284.15 A C -ATOM 2938 N LYS B 775 163.773 134.154 197.192 1.00286.33 A N -ATOM 2939 CA LYS B 775 164.952 133.707 197.925 1.00286.33 A C -ATOM 2940 C LYS B 775 164.716 133.756 199.428 1.00286.33 A C -ATOM 2941 O LYS B 775 165.184 132.884 200.168 1.00286.33 A O -ATOM 2942 CB LYS B 775 166.151 134.573 197.539 1.00286.33 A C -ATOM 2943 CG LYS B 775 167.502 134.003 197.920 1.00286.33 A C -ATOM 2944 CD LYS B 775 168.622 134.890 197.396 1.00286.33 A C -ATOM 2945 CE LYS B 775 169.932 134.129 197.293 1.00286.33 A C -ATOM 2946 NZ LYS B 775 170.322 133.513 198.589 1.00286.33 A N1+ -ATOM 2947 N ASP B 776 164.004 134.780 199.899 1.00281.16 A N -ATOM 2948 CA ASP B 776 163.704 134.888 201.322 1.00281.16 A C -ATOM 2949 C ASP B 776 162.698 133.828 201.755 1.00281.16 A C -ATOM 2950 O ASP B 776 162.881 133.162 202.781 1.00281.16 A O -ATOM 2951 CB ASP B 776 163.178 136.292 201.629 1.00281.16 A C -ATOM 2952 CG ASP B 776 163.012 136.550 203.116 1.00281.16 A C -ATOM 2953 OD1 ASP B 776 163.432 135.700 203.929 1.00281.16 A O -ATOM 2954 OD2 ASP B 776 162.460 137.612 203.472 1.00281.16 A O1- -ATOM 2955 N LEU B 777 161.630 133.652 200.977 1.00284.11 A N -ATOM 2956 CA LEU B 777 160.511 132.824 201.413 1.00284.11 A C -ATOM 2957 C LEU B 777 160.806 131.333 201.299 1.00284.11 A C -ATOM 2958 O LEU B 777 160.341 130.546 202.131 1.00284.11 A O -ATOM 2959 CB LEU B 777 159.264 133.181 200.605 1.00284.11 A C -ATOM 2960 CG LEU B 777 158.779 134.620 200.778 1.00284.11 A C -ATOM 2961 CD1 LEU B 777 157.798 134.988 199.682 1.00284.11 A C -ATOM 2962 CD2 LEU B 777 158.147 134.803 202.149 1.00284.11 A C -ATOM 2963 N LEU B 778 161.565 130.925 200.280 1.00285.33 A N -ATOM 2964 CA LEU B 778 161.741 129.498 200.018 1.00285.33 A C -ATOM 2965 C LEU B 778 162.320 128.706 201.187 1.00285.33 A C -ATOM 2966 O LEU B 778 161.809 127.604 201.453 1.00285.33 A O -ATOM 2967 CB LEU B 778 162.596 129.306 198.759 1.00285.33 A C -ATOM 2968 CG LEU B 778 161.790 129.130 197.472 1.00285.33 A C -ATOM 2969 CD1 LEU B 778 162.706 128.869 196.290 1.00285.33 A C -ATOM 2970 CD2 LEU B 778 160.775 128.005 197.629 1.00285.33 A C -ATOM 2971 N PRO B 779 163.357 129.163 201.901 1.00283.99 A N -ATOM 2972 CA PRO B 779 163.862 128.357 203.027 1.00283.99 A C -ATOM 2973 C PRO B 779 162.819 128.081 204.094 1.00283.99 A C -ATOM 2974 O PRO B 779 162.852 127.014 204.718 1.00283.99 A O -ATOM 2975 CB PRO B 779 165.015 129.208 203.575 1.00283.99 A C -ATOM 2976 CG PRO B 779 165.462 130.015 202.416 1.00283.99 A C -ATOM 2977 CD PRO B 779 164.210 130.340 201.660 1.00283.99 A C -ATOM 2978 N TYR B 780 161.890 129.006 204.321 1.00283.99 A N -ATOM 2979 CA TYR B 780 160.848 128.805 205.318 1.00283.99 A C -ATOM 2980 C TYR B 780 159.696 127.954 204.802 1.00283.99 A C -ATOM 2981 O TYR B 780 158.791 127.632 205.579 1.00283.99 A O -ATOM 2982 CB TYR B 780 160.313 130.155 205.803 1.00283.99 A C -ATOM 2983 CG TYR B 780 161.352 131.033 206.464 1.00283.99 A C -ATOM 2984 CD1 TYR B 780 162.546 130.502 206.934 1.00283.99 A C -ATOM 2985 CD2 TYR B 780 161.135 132.395 206.621 1.00283.99 A C -ATOM 2986 CE1 TYR B 780 163.496 131.302 207.536 1.00283.99 A C -ATOM 2987 CE2 TYR B 780 162.079 133.204 207.225 1.00283.99 A C -ATOM 2988 CZ TYR B 780 163.256 132.651 207.680 1.00283.99 A C -ATOM 2989 OH TYR B 780 164.200 133.451 208.281 1.00283.99 A O -ATOM 2990 N GLY B 781 159.707 127.585 203.523 1.00285.62 A N -ATOM 2991 CA GLY B 781 158.647 126.813 202.918 1.00285.62 A C -ATOM 2992 C GLY B 781 157.615 127.636 202.179 1.00285.62 A C -ATOM 2993 O GLY B 781 156.853 127.077 201.382 1.00285.62 A O -ATOM 2994 N PHE B 782 157.568 128.940 202.426 1.00283.70 A N -ATOM 2995 CA PHE B 782 156.662 129.814 201.702 1.00283.70 A C -ATOM 2996 C PHE B 782 157.165 130.035 200.279 1.00283.70 A C -ATOM 2997 O PHE B 782 158.358 129.920 199.985 1.00283.70 A O -ATOM 2998 CB PHE B 782 156.523 131.157 202.422 1.00283.70 A C -ATOM 2999 CG PHE B 782 155.942 131.050 203.805 1.00283.70 A C -ATOM 3000 CD1 PHE B 782 156.719 130.622 204.870 1.00283.70 A C -ATOM 3001 CD2 PHE B 782 154.622 131.393 204.043 1.00283.70 A C -ATOM 3002 CE1 PHE B 782 156.188 130.526 206.141 1.00283.70 A C -ATOM 3003 CE2 PHE B 782 154.086 131.302 205.313 1.00283.70 A C -ATOM 3004 CZ PHE B 782 154.870 130.869 206.362 1.00283.70 A C -ATOM 3005 N ALA B 783 156.230 130.349 199.385 1.00279.09 A N -ATOM 3006 CA ALA B 783 156.575 130.657 198.006 1.00279.09 A C -ATOM 3007 C ALA B 783 155.488 131.532 197.402 1.00279.09 A C -ATOM 3008 O ALA B 783 154.347 131.555 197.871 1.00279.09 A O -ATOM 3009 CB ALA B 783 156.762 129.385 197.170 1.00279.09 A C -ATOM 3010 N ILE B 784 155.860 132.254 196.347 1.00274.79 A N -ATOM 3011 CA ILE B 784 154.934 133.094 195.599 1.00274.79 A C -ATOM 3012 C ILE B 784 155.023 132.720 194.128 1.00274.79 A C -ATOM 3013 O ILE B 784 156.122 132.562 193.584 1.00274.79 A O -ATOM 3014 CB ILE B 784 155.216 134.596 195.798 1.00274.79 A C -ATOM 3015 CG1 ILE B 784 156.638 134.955 195.373 1.00274.79 A C -ATOM 3016 CG2 ILE B 784 154.996 134.993 197.241 1.00274.79 A C -ATOM 3017 CD1 ILE B 784 156.899 136.441 195.364 1.00274.79 A C -ATOM 3018 N HIS B 785 153.868 132.551 193.494 1.00271.24 A N -ATOM 3019 CA HIS B 785 153.777 132.297 192.063 1.00271.24 A C -ATOM 3020 C HIS B 785 152.843 133.332 191.459 1.00271.24 A C -ATOM 3021 O HIS B 785 151.659 133.375 191.802 1.00271.24 A O -ATOM 3022 CB HIS B 785 153.265 130.882 191.783 1.00271.24 A C -ATOM 3023 CG HIS B 785 153.108 130.569 190.327 1.00271.24 A C -ATOM 3024 CD2 HIS B 785 153.770 129.700 189.526 1.00271.24 A C -ATOM 3025 ND1 HIS B 785 152.164 131.179 189.530 1.00271.24 A N -ATOM 3026 CE1 HIS B 785 152.257 130.708 188.299 1.00271.24 A C -ATOM 3027 NE2 HIS B 785 153.222 129.807 188.270 1.00271.24 A N -ATOM 3028 N HIS B 786 153.363 134.156 190.558 1.00266.68 A N -ATOM 3029 CA HIS B 786 152.508 135.119 189.885 1.00266.68 A C -ATOM 3030 C HIS B 786 153.048 135.375 188.489 1.00266.68 A C -ATOM 3031 O HIS B 786 154.207 135.082 188.186 1.00266.68 A O -ATOM 3032 CB HIS B 786 152.388 136.429 190.678 1.00266.68 A C -ATOM 3033 CG HIS B 786 153.658 137.220 190.755 1.00266.68 A C -ATOM 3034 CD2 HIS B 786 154.499 137.453 191.790 1.00266.68 A C -ATOM 3035 ND1 HIS B 786 154.178 137.903 189.678 1.00266.68 A N -ATOM 3036 CE1 HIS B 786 155.288 138.519 190.043 1.00266.68 A C -ATOM 3037 NE2 HIS B 786 155.507 138.260 191.320 1.00266.68 A N -ATOM 3038 N ALA B 787 152.179 135.914 187.638 1.00265.60 A N -ATOM 3039 CA ALA B 787 152.602 136.322 186.309 1.00265.60 A C -ATOM 3040 C ALA B 787 153.720 137.347 186.423 1.00265.60 A C -ATOM 3041 O ALA B 787 153.738 138.184 187.328 1.00265.60 A O -ATOM 3042 CB ALA B 787 151.426 136.901 185.523 1.00265.60 A C -ATOM 3043 N GLY B 788 154.666 137.264 185.505 1.00273.56 A N -ATOM 3044 CA GLY B 788 155.918 137.985 185.634 1.00273.56 A C -ATOM 3045 C GLY B 788 156.998 137.079 186.208 1.00273.56 A C -ATOM 3046 O GLY B 788 157.251 135.997 185.678 1.00273.56 A O -ATOM 3047 N MET B 789 157.610 137.513 187.312 1.00278.51 A N -ATOM 3048 CA MET B 789 158.732 136.806 187.946 1.00278.51 A C -ATOM 3049 C MET B 789 159.733 136.487 186.836 1.00278.51 A C -ATOM 3050 O MET B 789 160.135 137.399 186.100 1.00278.51 A O -ATOM 3051 CB MET B 789 158.226 135.598 188.727 1.00278.51 A C -ATOM 3052 CG MET B 789 157.314 135.915 189.892 1.00278.51 A C -ATOM 3053 SD MET B 789 157.415 134.682 191.206 1.00278.51 A S -ATOM 3054 CE MET B 789 157.299 133.161 190.268 1.00278.51 A C -ATOM 3055 N THR B 790 160.156 135.237 186.684 1.00280.53 A N -ATOM 3056 CA THR B 790 160.820 134.763 185.483 1.00280.53 A C -ATOM 3057 C THR B 790 160.100 133.506 185.021 1.00280.53 A C -ATOM 3058 O THR B 790 159.372 132.868 185.787 1.00280.53 A O -ATOM 3059 CB THR B 790 162.307 134.454 185.713 1.00280.53 A C -ATOM 3060 CG2 THR B 790 162.946 135.500 186.614 1.00280.53 A C -ATOM 3061 OG1 THR B 790 162.439 133.163 186.320 1.00280.53 A O -ATOM 3062 N ARG B 791 160.296 133.158 183.749 1.00280.40 A N -ATOM 3063 CA ARG B 791 159.738 131.906 183.251 1.00280.40 A C -ATOM 3064 C ARG B 791 160.316 130.718 184.006 1.00280.40 A C -ATOM 3065 O ARG B 791 159.594 129.772 184.343 1.00280.40 A O -ATOM 3066 CB ARG B 791 159.992 131.773 181.749 1.00280.40 A C -ATOM 3067 CG ARG B 791 159.786 130.368 181.183 1.00280.40 A C -ATOM 3068 CD ARG B 791 158.330 129.905 181.241 1.00280.40 A C -ATOM 3069 NE ARG B 791 157.959 129.381 182.551 1.00280.40 A N -ATOM 3070 CZ ARG B 791 156.821 128.754 182.815 1.00280.40 A C -ATOM 3071 NH1 ARG B 791 155.921 128.527 181.872 1.00280.40 A N1+ -ATOM 3072 NH2 ARG B 791 156.581 128.341 184.056 1.00280.40 A N -ATOM 3073 N VAL B 792 161.618 130.755 184.292 1.00282.28 A N -ATOM 3074 CA VAL B 792 162.255 129.666 185.024 1.00282.28 A C -ATOM 3075 C VAL B 792 161.759 129.621 186.465 1.00282.28 A C -ATOM 3076 O VAL B 792 161.590 128.540 187.042 1.00282.28 A O -ATOM 3077 CB VAL B 792 163.786 129.805 184.952 1.00282.28 A C -ATOM 3078 CG1 VAL B 792 164.459 128.700 185.747 1.00282.28 A C -ATOM 3079 CG2 VAL B 792 164.246 129.779 183.503 1.00282.28 A C -ATOM 3080 N ASP B 793 161.525 130.786 187.073 1.00282.81 A N -ATOM 3081 CA ASP B 793 161.055 130.807 188.455 1.00282.81 A C -ATOM 3082 C ASP B 793 159.695 130.137 188.589 1.00282.81 A C -ATOM 3083 O ASP B 793 159.457 129.383 189.541 1.00282.81 A O -ATOM 3084 CB ASP B 793 160.994 132.242 188.974 1.00282.81 A C -ATOM 3085 CG ASP B 793 162.328 132.730 189.497 1.00282.81 A C -ATOM 3086 OD1 ASP B 793 163.297 131.941 189.489 1.00282.81 A O -ATOM 3087 OD2 ASP B 793 162.408 133.900 189.923 1.00282.81 A O1- -ATOM 3088 N ARG B 794 158.786 130.401 187.648 1.00279.57 A N -ATOM 3089 CA ARG B 794 157.444 129.839 187.751 1.00279.57 A C -ATOM 3090 C ARG B 794 157.459 128.322 187.599 1.00279.57 A C -ATOM 3091 O ARG B 794 156.807 127.613 188.372 1.00279.57 A O -ATOM 3092 CB ARG B 794 156.522 130.493 186.722 1.00279.57 A C -ATOM 3093 CG ARG B 794 156.114 131.913 187.104 1.00279.57 A C -ATOM 3094 CD ARG B 794 155.015 132.469 186.211 1.00279.57 A C -ATOM 3095 NE ARG B 794 155.546 133.171 185.049 1.00279.57 A N -ATOM 3096 CZ ARG B 794 155.646 132.646 183.835 1.00279.57 A C -ATOM 3097 NH1 ARG B 794 155.253 131.409 183.582 1.00279.57 A N1+ -ATOM 3098 NH2 ARG B 794 156.149 133.384 182.850 1.00279.57 A N -ATOM 3099 N THR B 795 158.203 127.796 186.624 1.00280.52 A N -ATOM 3100 CA THR B 795 158.278 126.344 186.506 1.00280.52 A C -ATOM 3101 C THR B 795 159.025 125.728 187.682 1.00280.52 A C -ATOM 3102 O THR B 795 158.679 124.625 188.123 1.00280.52 A O -ATOM 3103 CB THR B 795 158.928 125.937 185.182 1.00280.52 A C -ATOM 3104 CG2 THR B 795 160.220 126.690 184.955 1.00280.52 A C -ATOM 3105 OG1 THR B 795 159.197 124.530 185.195 1.00280.52 A O -ATOM 3106 N LEU B 796 160.036 126.423 188.209 1.00282.65 A N -ATOM 3107 CA LEU B 796 160.737 125.931 189.390 1.00282.65 A C -ATOM 3108 C LEU B 796 159.781 125.784 190.565 1.00282.65 A C -ATOM 3109 O LEU B 796 159.751 124.741 191.229 1.00282.65 A O -ATOM 3110 CB LEU B 796 161.891 126.874 189.747 1.00282.65 A C -ATOM 3111 CG LEU B 796 162.793 126.542 190.943 1.00282.65 A C -ATOM 3112 CD1 LEU B 796 164.196 127.069 190.696 1.00282.65 A C -ATOM 3113 CD2 LEU B 796 162.249 127.114 192.249 1.00282.65 A C -ATOM 3114 N VAL B 797 158.991 126.824 190.838 1.00282.20 A N -ATOM 3115 CA VAL B 797 158.085 126.774 191.980 1.00282.20 A C -ATOM 3116 C VAL B 797 156.982 125.749 191.737 1.00282.20 A C -ATOM 3117 O VAL B 797 156.564 125.043 192.662 1.00282.20 A O -ATOM 3118 CB VAL B 797 157.534 128.181 192.293 1.00282.20 A C -ATOM 3119 CG1 VAL B 797 156.573 128.665 191.226 1.00282.20 A C -ATOM 3120 CG2 VAL B 797 156.875 128.211 193.658 1.00282.20 A C -ATOM 3121 N GLU B 798 156.526 125.617 190.486 1.00281.85 A N -ATOM 3122 CA GLU B 798 155.539 124.591 190.159 1.00281.85 A C -ATOM 3123 C GLU B 798 156.068 123.198 190.472 1.00281.85 A C -ATOM 3124 O GLU B 798 155.415 122.412 191.169 1.00281.85 A O -ATOM 3125 CB GLU B 798 155.152 124.683 188.682 1.00281.85 A C -ATOM 3126 CG GLU B 798 154.284 125.871 188.310 1.00281.85 A C -ATOM 3127 CD GLU B 798 154.127 126.013 186.806 1.00281.85 A C -ATOM 3128 OE1 GLU B 798 154.381 125.023 186.088 1.00281.85 A O -ATOM 3129 OE2 GLU B 798 153.759 127.113 186.342 1.00281.85 A O1- -ATOM 3130 N ASP B 799 157.257 122.875 189.960 1.00281.48 A N -ATOM 3131 CA ASP B 799 157.817 121.544 190.165 1.00281.48 A C -ATOM 3132 C ASP B 799 158.130 121.294 191.634 1.00281.48 A C -ATOM 3133 O ASP B 799 157.915 120.186 192.139 1.00281.48 A O -ATOM 3134 CB ASP B 799 159.066 121.369 189.305 1.00281.48 A C -ATOM 3135 CG ASP B 799 158.781 121.553 187.828 1.00281.48 A C -ATOM 3136 OD1 ASP B 799 157.593 121.687 187.466 1.00281.48 A O -ATOM 3137 OD2 ASP B 799 159.743 121.571 187.032 1.00281.48 A O1- -ATOM 3138 N LEU B 800 158.635 122.310 192.337 1.00282.33 A N -ATOM 3139 CA LEU B 800 158.932 122.144 193.753 1.00282.33 A C -ATOM 3140 C LEU B 800 157.664 121.937 194.568 1.00282.33 A C -ATOM 3141 O LEU B 800 157.682 121.204 195.563 1.00282.33 A O -ATOM 3142 CB LEU B 800 159.713 123.352 194.266 1.00282.33 A C -ATOM 3143 CG LEU B 800 160.391 123.189 195.626 1.00282.33 A C -ATOM 3144 CD1 LEU B 800 161.367 122.022 195.599 1.00282.33 A C -ATOM 3145 CD2 LEU B 800 161.100 124.474 196.023 1.00282.33 A C -ATOM 3146 N PHE B 801 156.557 122.567 194.166 1.00280.22 A N -ATOM 3147 CA PHE B 801 155.294 122.348 194.856 1.00280.22 A C -ATOM 3148 C PHE B 801 154.689 120.992 194.521 1.00280.22 A C -ATOM 3149 O PHE B 801 154.034 120.383 195.376 1.00280.22 A O -ATOM 3150 CB PHE B 801 154.305 123.463 194.513 1.00280.22 A C -ATOM 3151 CG PHE B 801 153.047 123.420 195.327 1.00280.22 A C -ATOM 3152 CD1 PHE B 801 153.018 123.958 196.603 1.00280.22 A C -ATOM 3153 CD2 PHE B 801 151.897 122.834 194.826 1.00280.22 A C -ATOM 3154 CE1 PHE B 801 151.864 123.916 197.363 1.00280.22 A C -ATOM 3155 CE2 PHE B 801 150.740 122.788 195.581 1.00280.22 A C -ATOM 3156 CZ PHE B 801 150.723 123.335 196.849 1.00280.22 A C -ATOM 3157 N ALA B 802 154.895 120.503 193.296 1.00283.30 A N -ATOM 3158 CA ALA B 802 154.341 119.214 192.904 1.00283.30 A C -ATOM 3159 C ALA B 802 154.955 118.056 193.679 1.00283.30 A C -ATOM 3160 O ALA B 802 154.342 116.986 193.761 1.00283.30 A O -ATOM 3161 CB ALA B 802 154.530 118.993 191.403 1.00283.30 A C -ATOM 3162 N ASP B 803 156.144 118.244 194.251 1.00283.84 A N -ATOM 3163 CA ASP B 803 156.811 117.216 195.036 1.00283.84 A C -ATOM 3164 C ASP B 803 156.582 117.389 196.532 1.00283.84 A C -ATOM 3165 O ASP B 803 157.335 116.830 197.337 1.00283.84 A O -ATOM 3166 CB ASP B 803 158.307 117.200 194.723 1.00283.84 A C -ATOM 3167 CG ASP B 803 158.596 116.808 193.291 1.00283.84 A C -ATOM 3168 OD1 ASP B 803 157.814 116.016 192.724 1.00283.84 A O -ATOM 3169 OD2 ASP B 803 159.603 117.292 192.732 1.00283.84 A O1- -ATOM 3170 N LYS B 804 155.561 118.159 196.915 1.00282.52 A N -ATOM 3171 CA LYS B 804 155.179 118.346 198.316 1.00282.52 A C -ATOM 3172 C LYS B 804 156.324 118.948 199.130 1.00282.52 A C -ATOM 3173 O LYS B 804 156.719 118.427 200.175 1.00282.52 A O -ATOM 3174 CB LYS B 804 154.697 117.031 198.933 1.00282.52 A C -ATOM 3175 CG LYS B 804 153.695 116.283 198.075 1.00282.52 A C -ATOM 3176 CD LYS B 804 153.343 114.939 198.685 1.00282.52 A C -ATOM 3177 CE LYS B 804 152.640 114.053 197.674 1.00282.52 A C -ATOM 3178 NZ LYS B 804 153.497 113.812 196.481 1.00282.52 A N1+ -ATOM 3179 N HIS B 805 156.857 120.066 198.639 1.00289.45 A N -ATOM 3180 CA HIS B 805 157.906 120.801 199.333 1.00289.45 A C -ATOM 3181 C HIS B 805 157.400 122.132 199.870 1.00289.45 A C -ATOM 3182 O HIS B 805 157.534 122.415 201.063 1.00289.45 A O -ATOM 3183 CB HIS B 805 159.103 121.026 198.400 1.00289.45 A C -ATOM 3184 CG HIS B 805 159.861 119.777 198.085 1.00289.45 A C -ATOM 3185 CD2 HIS B 805 160.004 119.087 196.930 1.00289.45 A C -ATOM 3186 ND1 HIS B 805 160.590 119.093 199.033 1.00289.45 A N -ATOM 3187 CE1 HIS B 805 161.146 118.033 198.477 1.00289.45 A C -ATOM 3188 NE2 HIS B 805 160.809 118.007 197.200 1.00289.45 A N -ATOM 3189 N ILE B 806 156.813 122.960 199.009 1.00283.54 A N -ATOM 3190 CA ILE B 806 156.288 124.255 199.424 1.00283.54 A C -ATOM 3191 C ILE B 806 155.021 124.012 200.239 1.00283.54 A C -ATOM 3192 O ILE B 806 153.980 123.644 199.690 1.00283.54 A O -ATOM 3193 CB ILE B 806 156.014 125.156 198.218 1.00283.54 A C -ATOM 3194 CG1 ILE B 806 157.324 125.464 197.491 1.00283.54 A C -ATOM 3195 CG2 ILE B 806 155.318 126.430 198.653 1.00283.54 A C -ATOM 3196 CD1 ILE B 806 157.177 125.595 195.999 1.00283.54 A C -ATOM 3197 N GLN B 807 155.114 124.200 201.557 1.00279.77 A N -ATOM 3198 CA GLN B 807 153.959 123.971 202.418 1.00279.77 A C -ATOM 3199 C GLN B 807 152.842 124.964 202.126 1.00279.77 A C -ATOM 3200 O GLN B 807 151.672 124.578 202.020 1.00279.77 A O -ATOM 3201 CB GLN B 807 154.376 124.049 203.885 1.00279.77 A C -ATOM 3202 CG GLN B 807 155.367 122.978 204.292 1.00279.77 A C -ATOM 3203 CD GLN B 807 154.831 121.579 204.065 1.00279.77 A C -ATOM 3204 NE2 GLN B 807 155.697 120.681 203.611 1.00279.77 A N -ATOM 3205 OE1 GLN B 807 153.651 121.309 204.289 1.00279.77 A O -ATOM 3206 N VAL B 808 153.182 126.242 201.990 1.00277.76 A N -ATOM 3207 CA VAL B 808 152.213 127.295 201.721 1.00277.76 A C -ATOM 3208 C VAL B 808 152.666 128.056 200.487 1.00277.76 A C -ATOM 3209 O VAL B 808 153.791 128.569 200.449 1.00277.76 A O -ATOM 3210 CB VAL B 808 152.060 128.252 202.919 1.00277.76 A C -ATOM 3211 CG1 VAL B 808 151.144 129.409 202.560 1.00277.76 A C -ATOM 3212 CG2 VAL B 808 151.530 127.504 204.132 1.00277.76 A C -ATOM 3213 N LEU B 809 151.796 128.139 199.484 1.00273.58 A N -ATOM 3214 CA LEU B 809 152.099 128.868 198.256 1.00273.58 A C -ATOM 3215 C LEU B 809 150.968 129.850 197.986 1.00273.58 A C -ATOM 3216 O LEU B 809 149.831 129.441 197.731 1.00273.58 A O -ATOM 3217 CB LEU B 809 152.304 127.912 197.079 1.00273.58 A C -ATOM 3218 CG LEU B 809 152.791 128.441 195.725 1.00273.58 A C -ATOM 3219 CD1 LEU B 809 153.487 127.324 194.966 1.00273.58 A C -ATOM 3220 CD2 LEU B 809 151.654 129.003 194.883 1.00273.58 A C -ATOM 3221 N VAL B 810 151.275 131.133 198.062 1.00270.58 A N -ATOM 3222 CA VAL B 810 150.331 132.182 197.702 1.00270.58 A C -ATOM 3223 C VAL B 810 150.585 132.570 196.253 1.00270.58 A C -ATOM 3224 O VAL B 810 151.733 132.605 195.795 1.00270.58 A O -ATOM 3225 CB VAL B 810 150.455 133.386 198.656 1.00270.58 A C -ATOM 3226 CG1 VAL B 810 151.869 133.922 198.661 1.00270.58 A C -ATOM 3227 CG2 VAL B 810 149.461 134.478 198.286 1.00270.58 A C -ATOM 3228 N SER B 811 149.508 132.834 195.520 1.00266.40 A N -ATOM 3229 CA SER B 811 149.582 133.042 194.084 1.00266.40 A C -ATOM 3230 C SER B 811 148.432 133.939 193.651 1.00266.40 A C -ATOM 3231 O SER B 811 147.625 134.388 194.468 1.00266.40 A O -ATOM 3232 CB SER B 811 149.542 131.708 193.337 1.00266.40 A C -ATOM 3233 OG SER B 811 149.461 131.924 191.940 1.00266.40 A O -ATOM 3234 N THR B 812 148.366 134.199 192.349 1.00262.10 A N -ATOM 3235 CA THR B 812 147.297 134.984 191.758 1.00262.10 A C -ATOM 3236 C THR B 812 146.306 134.062 191.055 1.00262.10 A C -ATOM 3237 O THR B 812 146.443 132.836 191.055 1.00262.10 A O -ATOM 3238 CB THR B 812 147.859 136.017 190.780 1.00262.10 A C -ATOM 3239 CG2 THR B 812 148.831 136.942 191.489 1.00262.10 A C -ATOM 3240 OG1 THR B 812 148.536 135.344 189.712 1.00262.10 A O -ATOM 3241 N ALA B 813 145.295 134.671 190.433 1.00259.43 A N -ATOM 3242 CA ALA B 813 144.255 133.896 189.770 1.00259.43 A C -ATOM 3243 C ALA B 813 144.765 133.172 188.533 1.00259.43 A C -ATOM 3244 O ALA B 813 144.128 132.212 188.088 1.00259.43 A O -ATOM 3245 CB ALA B 813 143.084 134.801 189.390 1.00259.43 A C -ATOM 3246 N THR B 814 145.894 133.604 187.970 1.00255.68 A N -ATOM 3247 CA THR B 814 146.401 132.971 186.759 1.00255.68 A C -ATOM 3248 C THR B 814 146.940 131.573 187.016 1.00255.68 A C -ATOM 3249 O THR B 814 147.088 130.800 186.066 1.00255.68 A O -ATOM 3250 CB THR B 814 147.492 133.833 186.127 1.00255.68 A C -ATOM 3251 CG2 THR B 814 146.934 135.192 185.739 1.00255.68 A C -ATOM 3252 OG1 THR B 814 148.564 134.009 187.061 1.00255.68 A O -ATOM 3253 N LEU B 815 147.240 131.229 188.270 1.00255.88 A N -ATOM 3254 CA LEU B 815 147.733 129.887 188.559 1.00255.88 A C -ATOM 3255 C LEU B 815 146.670 128.837 188.270 1.00255.88 A C -ATOM 3256 O LEU B 815 146.979 127.753 187.762 1.00255.88 A O -ATOM 3257 CB LEU B 815 148.188 129.794 190.014 1.00255.88 A C -ATOM 3258 CG LEU B 815 148.707 128.424 190.461 1.00255.88 A C -ATOM 3259 CD1 LEU B 815 149.959 128.049 189.687 1.00255.88 A C -ATOM 3260 CD2 LEU B 815 148.971 128.403 191.958 1.00255.88 A C -ATOM 3261 N ALA B 816 145.411 129.140 188.592 1.00253.67 A N -ATOM 3262 CA ALA B 816 144.338 128.166 188.431 1.00253.67 A C -ATOM 3263 C ALA B 816 144.168 127.769 186.970 1.00253.67 A C -ATOM 3264 O ALA B 816 144.013 126.589 186.642 1.00253.67 A O -ATOM 3265 CB ALA B 816 143.033 128.731 188.995 1.00253.67 A C -ATOM 3266 N TRP B 817 144.189 128.749 186.073 1.00248.18 A N -ATOM 3267 CA TRP B 817 144.016 128.436 184.661 1.00248.18 A C -ATOM 3268 C TRP B 817 145.317 127.936 184.042 1.00248.18 A C -ATOM 3269 O TRP B 817 145.306 127.048 183.181 1.00248.18 A O -ATOM 3270 CB TRP B 817 143.510 129.662 183.906 1.00248.18 A C -ATOM 3271 CG TRP B 817 142.267 130.307 184.447 1.00248.18 A C -ATOM 3272 CD1 TRP B 817 142.195 131.469 185.160 1.00248.18 A C -ATOM 3273 CD2 TRP B 817 140.916 129.854 184.289 1.00248.18 A C -ATOM 3274 CE2 TRP B 817 140.084 130.787 184.940 1.00248.18 A C -ATOM 3275 CE3 TRP B 817 140.328 128.751 183.665 1.00248.18 A C -ATOM 3276 NE1 TRP B 817 140.890 131.764 185.462 1.00248.18 A N -ATOM 3277 CZ2 TRP B 817 138.700 130.648 184.986 1.00248.18 A C -ATOM 3278 CZ3 TRP B 817 138.955 128.615 183.711 1.00248.18 A C -ATOM 3279 CH2 TRP B 817 138.156 129.560 184.363 1.00248.18 A C -ATOM 3280 N GLY B 818 146.452 128.485 184.482 1.00255.48 A N -ATOM 3281 CA GLY B 818 147.666 128.418 183.684 1.00255.48 A C -ATOM 3282 C GLY B 818 148.432 127.113 183.778 1.00255.48 A C -ATOM 3283 O GLY B 818 149.275 126.827 182.923 1.00255.48 A O -ATOM 3284 N VAL B 819 148.181 126.317 184.816 1.00259.71 A N -ATOM 3285 CA VAL B 819 148.843 125.022 184.944 1.00259.71 A C -ATOM 3286 C VAL B 819 148.097 124.161 185.954 1.00259.71 A C -ATOM 3287 O VAL B 819 147.675 124.651 187.007 1.00259.71 A O -ATOM 3288 CB VAL B 819 150.323 125.192 185.341 1.00259.71 A C -ATOM 3289 CG1 VAL B 819 150.444 125.990 186.628 1.00259.71 A C -ATOM 3290 CG2 VAL B 819 150.997 123.841 185.478 1.00259.71 A C -ATOM 3291 N ASN B 820 147.946 122.870 185.651 1.00258.83 A N -ATOM 3292 CA ASN B 820 147.210 121.948 186.519 1.00258.83 A C -ATOM 3293 C ASN B 820 148.068 121.652 187.740 1.00258.83 A C -ATOM 3294 O ASN B 820 148.924 120.768 187.733 1.00258.83 A O -ATOM 3295 CB ASN B 820 146.838 120.673 185.770 1.00258.83 A C -ATOM 3296 CG ASN B 820 145.802 119.832 186.513 1.00258.83 A C -ATOM 3297 ND2 ASN B 820 145.037 119.046 185.766 1.00258.83 A N -ATOM 3298 OD1 ASN B 820 145.695 119.889 187.741 1.00258.83 A O -ATOM 3299 N LEU B 821 147.826 122.406 188.811 1.00263.58 A N -ATOM 3300 CA LEU B 821 148.563 122.270 190.067 1.00263.58 A C -ATOM 3301 C LEU B 821 147.564 122.181 191.213 1.00263.58 A C -ATOM 3302 O LEU B 821 147.286 123.178 191.894 1.00263.58 A O -ATOM 3303 CB LEU B 821 149.535 123.434 190.263 1.00263.58 A C -ATOM 3304 CG LEU B 821 150.500 123.305 191.443 1.00263.58 A C -ATOM 3305 CD1 LEU B 821 151.346 122.049 191.305 1.00263.58 A C -ATOM 3306 CD2 LEU B 821 151.378 124.542 191.558 1.00263.58 A C -ATOM 3307 N PRO B 822 146.996 121.001 191.451 1.00260.12 A N -ATOM 3308 CA PRO B 822 146.048 120.848 192.560 1.00260.12 A C -ATOM 3309 C PRO B 822 146.749 120.864 193.910 1.00260.12 A C -ATOM 3310 O PRO B 822 147.959 120.647 194.012 1.00260.12 A O -ATOM 3311 CB PRO B 822 145.406 119.486 192.286 1.00260.12 A C -ATOM 3312 CG PRO B 822 146.471 118.727 191.565 1.00260.12 A C -ATOM 3313 CD PRO B 822 147.192 119.740 190.712 1.00260.12 A C -ATOM 3314 N ALA B 823 145.965 121.134 194.956 1.00263.87 A N -ATOM 3315 CA ALA B 823 146.447 121.112 196.330 1.00263.87 A C -ATOM 3316 C ALA B 823 145.337 120.641 197.253 1.00263.87 A C -ATOM 3317 O ALA B 823 144.156 120.678 196.901 1.00263.87 A O -ATOM 3318 CB ALA B 823 146.935 122.482 196.804 1.00263.87 A C -ATOM 3319 N HIS B 824 145.735 120.210 198.449 1.00266.11 A N -ATOM 3320 CA HIS B 824 144.773 119.722 199.429 1.00266.11 A C -ATOM 3321 C HIS B 824 143.794 120.820 199.834 1.00266.11 A C -ATOM 3322 O HIS B 824 142.586 120.718 199.593 1.00266.11 A O -ATOM 3323 CB HIS B 824 145.527 119.176 200.643 1.00266.11 A C -ATOM 3324 CG HIS B 824 144.639 118.609 201.705 1.00266.11 A C -ATOM 3325 CD2 HIS B 824 143.633 119.167 202.419 1.00266.11 A C -ATOM 3326 ND1 HIS B 824 144.753 117.312 202.154 1.00266.11 A N -ATOM 3327 CE1 HIS B 824 143.850 117.092 203.092 1.00266.11 A C -ATOM 3328 NE2 HIS B 824 143.156 118.202 203.270 1.00266.11 A N -ATOM 3329 N THR B 825 144.304 121.884 200.446 1.00268.31 A N -ATOM 3330 CA THR B 825 143.491 123.001 200.909 1.00268.31 A C -ATOM 3331 C THR B 825 143.856 124.244 200.110 1.00268.31 A C -ATOM 3332 O THR B 825 145.032 124.612 200.032 1.00268.31 A O -ATOM 3333 CB THR B 825 143.701 123.252 202.401 1.00268.31 A C -ATOM 3334 CG2 THR B 825 142.853 122.307 203.230 1.00268.31 A C -ATOM 3335 OG1 THR B 825 145.083 123.060 202.728 1.00268.31 A O -ATOM 3336 N VAL B 826 142.852 124.885 199.517 1.00262.50 A N -ATOM 3337 CA VAL B 826 143.037 126.161 198.840 1.00262.50 A C -ATOM 3338 C VAL B 826 142.115 127.176 199.503 1.00262.50 A C -ATOM 3339 O VAL B 826 140.982 126.852 199.882 1.00262.50 A O -ATOM 3340 CB VAL B 826 142.792 126.068 197.324 1.00262.50 A C -ATOM 3341 CG1 VAL B 826 143.507 124.852 196.744 1.00262.50 A C -ATOM 3342 CG2 VAL B 826 141.309 126.047 196.989 1.00262.50 A C -ATOM 3343 N ILE B 827 142.632 128.383 199.702 1.00257.09 A N -ATOM 3344 CA ILE B 827 141.901 129.476 200.324 1.00257.09 A C -ATOM 3345 C ILE B 827 141.992 130.687 199.409 1.00257.09 A C -ATOM 3346 O ILE B 827 143.084 131.071 198.978 1.00257.09 A O -ATOM 3347 CB ILE B 827 142.446 129.802 201.725 1.00257.09 A C -ATOM 3348 CG1 ILE B 827 142.475 128.538 202.581 1.00257.09 A C -ATOM 3349 CG2 ILE B 827 141.599 130.873 202.386 1.00257.09 A C -ATOM 3350 CD1 ILE B 827 142.814 128.784 204.026 1.00257.09 A C -ATOM 3351 N ILE B 828 140.840 131.278 199.120 1.00251.41 A N -ATOM 3352 CA ILE B 828 140.745 132.493 198.323 1.00251.41 A C -ATOM 3353 C ILE B 828 140.617 133.658 199.289 1.00251.41 A C -ATOM 3354 O ILE B 828 139.728 133.664 200.147 1.00251.41 A O -ATOM 3355 CB ILE B 828 139.549 132.446 197.362 1.00251.41 A C -ATOM 3356 CG1 ILE B 828 139.400 131.051 196.754 1.00251.41 A C -ATOM 3357 CG2 ILE B 828 139.709 133.489 196.280 1.00251.41 A C -ATOM 3358 CD1 ILE B 828 140.597 130.597 195.967 1.00251.41 A C -ATOM 3359 N LYS B 829 141.506 134.636 199.165 1.00248.66 A N -ATOM 3360 CA LYS B 829 141.506 135.796 200.041 1.00248.66 A C -ATOM 3361 C LYS B 829 141.044 137.026 199.277 1.00248.66 A C -ATOM 3362 O LYS B 829 141.494 137.278 198.154 1.00248.66 A O -ATOM 3363 CB LYS B 829 142.893 136.050 200.640 1.00248.66 A C -ATOM 3364 CG LYS B 829 142.907 137.212 201.621 1.00248.66 A C -ATOM 3365 CD LYS B 829 144.253 137.430 202.288 1.00248.66 A C -ATOM 3366 CE LYS B 829 144.141 138.530 203.336 1.00248.66 A C -ATOM 3367 NZ LYS B 829 145.391 138.708 204.123 1.00248.66 A N1+ -ATOM 3368 N GLY B 830 140.152 137.791 199.897 1.00234.78 A N -ATOM 3369 CA GLY B 830 139.726 139.051 199.330 1.00234.78 A C -ATOM 3370 C GLY B 830 138.449 138.961 198.527 1.00234.78 A C -ATOM 3371 O GLY B 830 137.431 139.546 198.909 1.00234.78 A O -ATOM 3372 N THR B 831 138.490 138.224 197.416 1.00225.50 A N -ATOM 3373 CA THR B 831 137.397 138.147 196.449 1.00225.50 A C -ATOM 3374 C THR B 831 136.967 139.523 195.956 1.00225.50 A C -ATOM 3375 O THR B 831 135.847 139.688 195.466 1.00225.50 A O -ATOM 3376 CB THR B 831 136.189 137.392 197.012 1.00225.50 A C -ATOM 3377 CG2 THR B 831 136.592 135.992 197.434 1.00225.50 A C -ATOM 3378 OG1 THR B 831 135.655 138.100 198.137 1.00225.50 A O -ATOM 3379 N GLN B 832 137.844 140.514 196.075 1.00203.00 A N -ATOM 3380 CA GLN B 832 137.575 141.882 195.649 1.00203.00 A C -ATOM 3381 C GLN B 832 138.686 142.297 194.694 1.00203.00 A C -ATOM 3382 O GLN B 832 139.844 142.425 195.105 1.00203.00 A O -ATOM 3383 CB GLN B 832 137.504 142.822 196.850 1.00203.00 A C -ATOM 3384 CG GLN B 832 137.101 144.238 196.505 1.00203.00 A C -ATOM 3385 CD GLN B 832 135.641 144.343 196.128 1.00203.00 A C -ATOM 3386 NE2 GLN B 832 134.799 143.592 196.821 1.00203.00 A N -ATOM 3387 OE1 GLN B 832 135.272 145.095 195.228 1.00203.00 A O -ATOM 3388 N VAL B 833 138.343 142.507 193.429 1.00192.04 A N -ATOM 3389 CA VAL B 833 139.327 142.844 192.410 1.00192.04 A C -ATOM 3390 C VAL B 833 138.962 144.179 191.785 1.00192.04 A C -ATOM 3391 O VAL B 833 137.791 144.567 191.732 1.00192.04 A O -ATOM 3392 CB VAL B 833 139.424 141.752 191.326 1.00192.04 A C -ATOM 3393 CG1 VAL B 833 139.825 140.431 191.947 1.00192.04 A C -ATOM 3394 CG2 VAL B 833 138.099 141.616 190.604 1.00192.04 A C -ATOM 3395 N TYR B 834 139.975 144.883 191.297 1.00170.91 A N -ATOM 3396 CA TYR B 834 139.744 146.161 190.642 1.00170.91 A C -ATOM 3397 C TYR B 834 139.403 145.941 189.175 1.00170.91 A C -ATOM 3398 O TYR B 834 140.147 145.278 188.447 1.00170.91 A O -ATOM 3399 CB TYR B 834 140.968 147.061 190.769 1.00170.91 A C -ATOM 3400 CG TYR B 834 140.809 148.387 190.071 1.00170.91 A C -ATOM 3401 CD1 TYR B 834 140.166 149.445 190.692 1.00170.91 A C -ATOM 3402 CD2 TYR B 834 141.300 148.580 188.790 1.00170.91 A C -ATOM 3403 CE1 TYR B 834 140.018 150.660 190.059 1.00170.91 A C -ATOM 3404 CE2 TYR B 834 141.156 149.789 188.148 1.00170.91 A C -ATOM 3405 CZ TYR B 834 140.516 150.826 188.786 1.00170.91 A C -ATOM 3406 OH TYR B 834 140.372 152.036 188.148 1.00170.91 A O -ATOM 3407 N SER B 835 138.278 146.497 188.744 1.00164.76 A N -ATOM 3408 CA SER B 835 137.852 146.428 187.356 1.00164.76 A C -ATOM 3409 C SER B 835 138.086 147.781 186.704 1.00164.76 A C -ATOM 3410 O SER B 835 137.440 148.775 187.088 1.00164.76 A O -ATOM 3411 CB SER B 835 136.378 146.032 187.260 1.00164.76 A C -ATOM 3412 OG SER B 835 135.976 145.884 185.909 1.00164.76 A O -ATOM 3413 N PRO B 836 139.034 147.875 185.771 1.00156.38 A N -ATOM 3414 CA PRO B 836 139.199 149.120 185.011 1.00156.38 A C -ATOM 3415 C PRO B 836 138.009 149.444 184.135 1.00156.38 A C -ATOM 3416 O PRO B 836 137.663 150.622 183.988 1.00156.38 A O -ATOM 3417 CB PRO B 836 140.456 148.852 184.170 1.00156.38 A C -ATOM 3418 CG PRO B 836 141.134 147.698 184.836 1.00156.38 A C -ATOM 3419 CD PRO B 836 140.041 146.867 185.413 1.00156.38 A C -ATOM 3420 N GLU B 837 137.376 148.434 183.532 1.00154.72 A N -ATOM 3421 CA GLU B 837 136.183 148.696 182.737 1.00154.72 A C -ATOM 3422 C GLU B 837 135.079 149.287 183.600 1.00154.72 A C -ATOM 3423 O GLU B 837 134.429 150.263 183.210 1.00154.72 A O -ATOM 3424 CB GLU B 837 135.697 147.413 182.061 1.00154.72 A C -ATOM 3425 CG GLU B 837 136.682 146.789 181.086 1.00154.72 A C -ATOM 3426 CD GLU B 837 137.669 145.853 181.758 1.00154.72 A C -ATOM 3427 OE1 GLU B 837 137.627 145.730 183.001 1.00154.72 A O -ATOM 3428 OE2 GLU B 837 138.486 145.238 181.041 1.00154.72 A O1- -ATOM 3429 N LYS B 838 134.858 148.708 184.781 1.00158.45 A N -ATOM 3430 CA LYS B 838 133.914 149.275 185.732 1.00158.45 A C -ATOM 3431 C LYS B 838 134.498 150.468 186.464 1.00158.45 A C -ATOM 3432 O LYS B 838 133.775 151.142 187.202 1.00158.45 A O -ATOM 3433 CB LYS B 838 133.482 148.216 186.743 1.00158.45 A C -ATOM 3434 CG LYS B 838 132.657 147.100 186.143 1.00158.45 A C -ATOM 3435 CD LYS B 838 131.252 147.577 185.836 1.00158.45 A C -ATOM 3436 CE LYS B 838 130.549 146.620 184.893 1.00158.45 A C -ATOM 3437 NZ LYS B 838 131.220 146.574 183.564 1.00158.45 A N1+ -ATOM 3438 N GLY B 839 135.791 150.722 186.299 1.00161.07 A N -ATOM 3439 CA GLY B 839 136.435 151.840 186.949 1.00161.07 A C -ATOM 3440 C GLY B 839 136.371 151.828 188.454 1.00161.07 A C -ATOM 3441 O GLY B 839 136.442 152.900 189.066 1.00161.07 A O -ATOM 3442 N ARG B 840 136.232 150.662 189.077 1.00171.23 A N -ATOM 3443 CA ARG B 840 136.034 150.616 190.521 1.00171.23 A C -ATOM 3444 C ARG B 840 136.346 149.212 191.018 1.00171.23 A C -ATOM 3445 O ARG B 840 136.684 148.319 190.242 1.00171.23 A O -ATOM 3446 CB ARG B 840 134.607 151.031 190.899 1.00171.23 A C -ATOM 3447 CG ARG B 840 133.555 149.985 190.558 1.00171.23 A C -ATOM 3448 CD ARG B 840 132.161 150.418 190.987 1.00171.23 A C -ATOM 3449 NE ARG B 840 131.161 149.396 190.700 1.00171.23 A N -ATOM 3450 CZ ARG B 840 130.515 149.281 189.548 1.00171.23 A C -ATOM 3451 NH1 ARG B 840 130.740 150.112 188.544 1.00171.23 A N1+ -ATOM 3452 NH2 ARG B 840 129.620 148.308 189.399 1.00171.23 A N -ATOM 3453 N TRP B 841 136.213 149.011 192.323 1.00181.17 A N -ATOM 3454 CA TRP B 841 136.425 147.699 192.916 1.00181.17 A C -ATOM 3455 C TRP B 841 135.128 146.902 192.842 1.00181.17 A C -ATOM 3456 O TRP B 841 134.092 147.346 193.347 1.00181.17 A O -ATOM 3457 CB TRP B 841 136.903 147.830 194.361 1.00181.17 A C -ATOM 3458 CG TRP B 841 138.295 148.360 194.479 1.00181.17 A C -ATOM 3459 CD1 TRP B 841 138.669 149.667 194.580 1.00181.17 A C -ATOM 3460 CD2 TRP B 841 139.504 147.593 194.514 1.00181.17 A C -ATOM 3461 CE2 TRP B 841 140.572 148.501 194.637 1.00181.17 A C -ATOM 3462 CE3 TRP B 841 139.786 146.226 194.453 1.00181.17 A C -ATOM 3463 NE1 TRP B 841 140.036 149.761 194.675 1.00181.17 A N -ATOM 3464 CZ2 TRP B 841 141.898 148.088 194.700 1.00181.17 A C -ATOM 3465 CZ3 TRP B 841 141.103 145.818 194.516 1.00181.17 A C -ATOM 3466 CH2 TRP B 841 142.143 146.746 194.638 1.00181.17 A C -ATOM 3467 N THR B 842 135.186 145.734 192.206 1.00193.56 A N -ATOM 3468 CA THR B 842 134.049 144.836 192.087 1.00193.56 A C -ATOM 3469 C THR B 842 134.480 143.438 192.503 1.00193.56 A C -ATOM 3470 O THR B 842 135.664 143.094 192.463 1.00193.56 A O -ATOM 3471 CB THR B 842 133.504 144.801 190.655 1.00193.56 A C -ATOM 3472 CG2 THR B 842 133.137 146.198 190.192 1.00193.56 A C -ATOM 3473 OG1 THR B 842 134.501 144.264 189.777 1.00193.56 A O -ATOM 3474 N GLU B 843 133.512 142.626 192.916 1.00213.69 A N -ATOM 3475 CA GLU B 843 133.825 141.242 193.243 1.00213.69 A C -ATOM 3476 C GLU B 843 134.103 140.463 191.963 1.00213.69 A C -ATOM 3477 O GLU B 843 133.545 140.758 190.904 1.00213.69 A O -ATOM 3478 CB GLU B 843 132.686 140.594 194.023 1.00213.69 A C -ATOM 3479 CG GLU B 843 132.008 141.518 195.015 1.00213.69 A C -ATOM 3480 CD GLU B 843 132.647 141.470 196.384 1.00213.69 A C -ATOM 3481 OE1 GLU B 843 133.323 140.465 196.690 1.00213.69 A O -ATOM 3482 OE2 GLU B 843 132.475 142.436 197.156 1.00213.69 A O1- -ATOM 3483 N LEU B 844 134.975 139.466 192.064 1.00218.55 A N -ATOM 3484 CA LEU B 844 135.450 138.779 190.877 1.00218.55 A C -ATOM 3485 C LEU B 844 134.359 137.897 190.286 1.00218.55 A C -ATOM 3486 O LEU B 844 133.326 137.629 190.907 1.00218.55 A O -ATOM 3487 CB LEU B 844 136.693 137.951 191.199 1.00218.55 A C -ATOM 3488 CG LEU B 844 136.546 136.770 192.155 1.00218.55 A C -ATOM 3489 CD1 LEU B 844 136.592 135.474 191.382 1.00218.55 A C -ATOM 3490 CD2 LEU B 844 137.645 136.792 193.199 1.00218.55 A C -ATOM 3491 N GLY B 845 134.605 137.447 189.056 1.00224.40 A N -ATOM 3492 CA GLY B 845 133.591 136.710 188.329 1.00224.40 A C -ATOM 3493 C GLY B 845 133.303 135.357 188.952 1.00224.40 A C -ATOM 3494 O GLY B 845 134.197 134.700 189.505 1.00224.40 A O -ATOM 3495 N ALA B 846 132.043 134.940 188.858 1.00230.72 A N -ATOM 3496 CA ALA B 846 131.614 133.645 189.378 1.00230.72 A C -ATOM 3497 C ALA B 846 132.477 132.513 188.836 1.00230.72 A C -ATOM 3498 O ALA B 846 132.899 131.610 189.579 1.00230.72 A O -ATOM 3499 CB ALA B 846 130.151 133.415 188.998 1.00230.72 A C -ATOM 3500 N LEU B 847 132.754 132.559 187.536 1.00234.01 A N -ATOM 3501 CA LEU B 847 133.451 131.473 186.869 1.00234.01 A C -ATOM 3502 C LEU B 847 134.860 131.293 187.418 1.00234.01 A C -ATOM 3503 O LEU B 847 135.341 130.160 187.559 1.00234.01 A O -ATOM 3504 CB LEU B 847 133.479 131.758 185.375 1.00234.01 A C -ATOM 3505 CG LEU B 847 134.303 130.841 184.496 1.00234.01 A C -ATOM 3506 CD1 LEU B 847 133.847 129.416 184.682 1.00234.01 A C -ATOM 3507 CD2 LEU B 847 134.104 131.295 183.081 1.00234.01 A C -ATOM 3508 N ASP B 848 135.545 132.398 187.719 1.00234.57 A N -ATOM 3509 CA ASP B 848 136.881 132.297 188.299 1.00234.57 A C -ATOM 3510 C ASP B 848 136.842 131.594 189.647 1.00234.57 A C -ATOM 3511 O ASP B 848 137.699 130.748 189.939 1.00234.57 A O -ATOM 3512 CB ASP B 848 137.501 133.684 188.439 1.00234.57 A C -ATOM 3513 CG ASP B 848 138.144 134.165 187.158 1.00234.57 A C -ATOM 3514 OD1 ASP B 848 138.139 133.408 186.165 1.00234.57 A O -ATOM 3515 OD2 ASP B 848 138.663 135.300 187.143 1.00234.57 A O1- -ATOM 3516 N ILE B 849 135.854 131.930 190.482 1.00235.30 A N -ATOM 3517 CA ILE B 849 135.695 131.254 191.765 1.00235.30 A C -ATOM 3518 C ILE B 849 135.544 129.754 191.554 1.00235.30 A C -ATOM 3519 O ILE B 849 136.231 128.948 192.197 1.00235.30 A O -ATOM 3520 CB ILE B 849 134.494 131.837 192.530 1.00235.30 A C -ATOM 3521 CG1 ILE B 849 134.906 133.091 193.291 1.00235.30 A C -ATOM 3522 CG2 ILE B 849 133.913 130.813 193.488 1.00235.30 A C -ATOM 3523 CD1 ILE B 849 135.814 132.814 194.454 1.00235.30 A C -ATOM 3524 N LEU B 850 134.646 129.361 190.646 1.00238.51 A N -ATOM 3525 CA LEU B 850 134.448 127.933 190.407 1.00238.51 A C -ATOM 3526 C LEU B 850 135.746 127.262 189.970 1.00238.51 A C -ATOM 3527 O LEU B 850 136.157 126.240 190.542 1.00238.51 A O -ATOM 3528 CB LEU B 850 133.355 127.720 189.361 1.00238.51 A C -ATOM 3529 CG LEU B 850 132.014 128.367 189.699 1.00238.51 A C -ATOM 3530 CD1 LEU B 850 130.984 128.091 188.622 1.00238.51 A C -ATOM 3531 CD2 LEU B 850 131.525 127.856 191.038 1.00238.51 A C -ATOM 3532 N GLN B 851 136.424 127.839 188.979 1.00242.79 A N -ATOM 3533 CA GLN B 851 137.642 127.220 188.473 1.00242.79 A C -ATOM 3534 C GLN B 851 138.687 127.078 189.569 1.00242.79 A C -ATOM 3535 O GLN B 851 139.367 126.049 189.658 1.00242.79 A O -ATOM 3536 CB GLN B 851 138.203 128.026 187.308 1.00242.79 A C -ATOM 3537 CG GLN B 851 139.697 127.856 187.086 1.00242.79 A C -ATOM 3538 CD GLN B 851 140.087 126.478 186.570 1.00242.79 A C -ATOM 3539 NE2 GLN B 851 141.347 126.339 186.175 1.00242.79 A N -ATOM 3540 OE1 GLN B 851 139.273 125.555 186.524 1.00242.79 A O -ATOM 3541 N MET B 852 138.829 128.097 190.418 1.00244.79 A N -ATOM 3542 CA MET B 852 139.792 128.001 191.510 1.00244.79 A C -ATOM 3543 C MET B 852 139.432 126.871 192.463 1.00244.79 A C -ATOM 3544 O MET B 852 140.302 126.093 192.874 1.00244.79 A O -ATOM 3545 CB MET B 852 139.878 129.324 192.265 1.00244.79 A C -ATOM 3546 CG MET B 852 140.570 130.424 191.492 1.00244.79 A C -ATOM 3547 SD MET B 852 140.724 131.911 192.490 1.00244.79 A S -ATOM 3548 CE MET B 852 139.023 132.132 192.997 1.00244.79 A C -ATOM 3549 N LEU B 853 138.154 126.758 192.824 1.00241.45 A N -ATOM 3550 CA LEU B 853 137.763 125.690 193.739 1.00241.45 A C -ATOM 3551 C LEU B 853 138.032 124.322 193.135 1.00241.45 A C -ATOM 3552 O LEU B 853 138.299 123.356 193.859 1.00241.45 A O -ATOM 3553 CB LEU B 853 136.293 125.816 194.104 1.00241.45 A C -ATOM 3554 CG LEU B 853 135.903 127.165 194.671 1.00241.45 A C -ATOM 3555 CD1 LEU B 853 134.450 127.322 194.339 1.00241.45 A C -ATOM 3556 CD2 LEU B 853 136.133 127.241 196.161 1.00241.45 A C -ATOM 3557 N GLY B 854 137.957 124.221 191.808 1.00249.91 A N -ATOM 3558 CA GLY B 854 138.180 122.934 191.163 1.00249.91 A C -ATOM 3559 C GLY B 854 139.535 122.334 191.494 1.00249.91 A C -ATOM 3560 O GLY B 854 139.661 121.127 191.708 1.00249.91 A O -ATOM 3561 N ARG B 855 140.567 123.178 191.542 1.00254.76 A N -ATOM 3562 CA ARG B 855 141.919 122.692 191.794 1.00254.76 A C -ATOM 3563 C ARG B 855 142.067 122.064 193.173 1.00254.76 A C -ATOM 3564 O ARG B 855 142.927 121.199 193.366 1.00254.76 A O -ATOM 3565 CB ARG B 855 142.919 123.833 191.640 1.00254.76 A C -ATOM 3566 CG ARG B 855 143.216 124.165 190.208 1.00254.76 A C -ATOM 3567 CD ARG B 855 143.883 122.997 189.519 1.00254.76 A C -ATOM 3568 NE ARG B 855 144.030 123.258 188.095 1.00254.76 A N -ATOM 3569 CZ ARG B 855 144.925 124.089 187.584 1.00254.76 A C -ATOM 3570 NH1 ARG B 855 145.790 124.734 188.352 1.00254.76 A N1+ -ATOM 3571 NH2 ARG B 855 144.947 124.289 186.269 1.00254.76 A N -ATOM 3572 N ALA B 856 141.257 122.490 194.140 1.00259.19 A N -ATOM 3573 CA ALA B 856 141.402 121.995 195.500 1.00259.19 A C -ATOM 3574 C ALA B 856 141.204 120.486 195.551 1.00259.19 A C -ATOM 3575 O ALA B 856 140.228 119.955 195.016 1.00259.19 A O -ATOM 3576 CB ALA B 856 140.402 122.684 196.426 1.00259.19 A C -ATOM 3577 N GLY B 857 142.141 119.799 196.193 1.00262.63 A N -ATOM 3578 CA GLY B 857 142.064 118.363 196.353 1.00262.63 A C -ATOM 3579 C GLY B 857 142.774 117.642 195.229 1.00262.63 A C -ATOM 3580 O GLY B 857 142.335 117.702 194.076 1.00262.63 A O -ATOM 3581 N ARG B 858 143.865 116.965 195.540 1.00263.04 A N -ATOM 3582 CA ARG B 858 144.589 116.234 194.508 1.00263.04 A C -ATOM 3583 C ARG B 858 143.836 114.954 194.161 1.00263.04 A C -ATOM 3584 O ARG B 858 143.307 114.292 195.060 1.00263.04 A O -ATOM 3585 CB ARG B 858 146.004 115.920 194.969 1.00263.04 A C -ATOM 3586 CG ARG B 858 146.888 117.151 195.091 1.00263.04 A C -ATOM 3587 CD ARG B 858 148.061 116.878 196.007 1.00263.04 A C -ATOM 3588 NE ARG B 858 147.611 116.588 197.363 1.00263.04 A N -ATOM 3589 CZ ARG B 858 148.315 115.906 198.255 1.00263.04 A C -ATOM 3590 NH1 ARG B 858 149.506 115.410 197.962 1.00263.04 A N1+ -ATOM 3591 NH2 ARG B 858 147.808 115.710 199.469 1.00263.04 A N -ATOM 3592 N PRO B 859 143.761 114.584 192.879 1.00260.36 A N -ATOM 3593 CA PRO B 859 142.860 113.490 192.474 1.00260.36 A C -ATOM 3594 C PRO B 859 143.076 112.161 193.180 1.00260.36 A C -ATOM 3595 O PRO B 859 142.092 111.479 193.494 1.00260.36 A O -ATOM 3596 CB PRO B 859 143.123 113.385 190.968 1.00260.36 A C -ATOM 3597 CG PRO B 859 143.451 114.780 190.573 1.00260.36 A C -ATOM 3598 CD PRO B 859 144.267 115.334 191.716 1.00260.36 A C -ATOM 3599 N GLN B 860 144.320 111.765 193.446 1.00257.42 A N -ATOM 3600 CA GLN B 860 144.578 110.452 194.018 1.00257.42 A C -ATOM 3601 C GLN B 860 145.265 110.476 195.374 1.00257.42 A C -ATOM 3602 O GLN B 860 145.209 109.467 196.084 1.00257.42 A O -ATOM 3603 CB GLN B 860 145.415 109.603 193.049 1.00257.42 A C -ATOM 3604 CG GLN B 860 144.663 109.217 191.783 1.00257.42 A C -ATOM 3605 CD GLN B 860 145.481 108.347 190.851 1.00257.42 A C -ATOM 3606 NE2 GLN B 860 144.800 107.593 189.995 1.00257.42 A N -ATOM 3607 OE1 GLN B 860 146.711 108.349 190.899 1.00257.42 A O -ATOM 3608 N TYR B 861 145.903 111.579 195.756 1.00260.01 A N -ATOM 3609 CA TYR B 861 146.558 111.658 197.054 1.00260.01 A C -ATOM 3610 C TYR B 861 145.646 112.177 198.156 1.00260.01 A C -ATOM 3611 O TYR B 861 146.041 112.147 199.326 1.00260.01 A O -ATOM 3612 CB TYR B 861 147.796 112.558 196.972 1.00260.01 A C -ATOM 3613 CG TYR B 861 148.689 112.282 195.786 1.00260.01 A C -ATOM 3614 CD1 TYR B 861 149.460 111.130 195.725 1.00260.01 A C -ATOM 3615 CD2 TYR B 861 148.771 113.182 194.733 1.00260.01 A C -ATOM 3616 CE1 TYR B 861 150.281 110.877 194.643 1.00260.01 A C -ATOM 3617 CE2 TYR B 861 149.589 112.940 193.648 1.00260.01 A C -ATOM 3618 CZ TYR B 861 150.341 111.786 193.608 1.00260.01 A C -ATOM 3619 OH TYR B 861 151.158 111.540 192.528 1.00260.01 A O -ATOM 3620 N ASP B 862 144.446 112.644 197.821 1.00261.35 A N -ATOM 3621 CA ASP B 862 143.563 113.295 198.779 1.00261.35 A C -ATOM 3622 C ASP B 862 142.273 112.505 198.935 1.00261.35 A C -ATOM 3623 O ASP B 862 141.586 112.226 197.946 1.00261.35 A O -ATOM 3624 CB ASP B 862 143.242 114.727 198.343 1.00261.35 A C -ATOM 3625 CG ASP B 862 144.296 115.719 198.783 1.00261.35 A C -ATOM 3626 OD1 ASP B 862 144.661 115.709 199.977 1.00261.35 A O -ATOM 3627 OD2 ASP B 862 144.762 116.509 197.936 1.00261.35 A O1- -ATOM 3628 N THR B 863 141.952 112.146 200.178 1.00258.75 A N -ATOM 3629 CA THR B 863 140.622 111.629 200.480 1.00258.75 A C -ATOM 3630 C THR B 863 139.591 112.748 200.432 1.00258.75 A C -ATOM 3631 O THR B 863 138.574 112.648 199.738 1.00258.75 A O -ATOM 3632 CB THR B 863 140.619 110.955 201.853 1.00258.75 A C -ATOM 3633 CG2 THR B 863 139.192 110.735 202.341 1.00258.75 A C -ATOM 3634 OG1 THR B 863 141.300 109.697 201.775 1.00258.75 A O -ATOM 3635 N LYS B 864 139.847 113.829 201.161 1.00257.54 A N -ATOM 3636 CA LYS B 864 138.962 114.988 201.143 1.00257.54 A C -ATOM 3637 C LYS B 864 139.779 116.210 201.528 1.00257.54 A C -ATOM 3638 O LYS B 864 140.491 116.186 202.537 1.00257.54 A O -ATOM 3639 CB LYS B 864 137.776 114.790 202.091 1.00257.54 A C -ATOM 3640 CG LYS B 864 138.155 114.469 203.530 1.00257.54 A C -ATOM 3641 CD LYS B 864 136.937 114.467 204.439 1.00257.54 A C -ATOM 3642 CE LYS B 864 137.350 114.544 205.898 1.00257.54 A C -ATOM 3643 NZ LYS B 864 138.074 115.812 206.197 1.00257.54 A N1+ -ATOM 3644 N GLY B 865 139.701 117.261 200.721 1.00262.42 A N -ATOM 3645 CA GLY B 865 140.410 118.489 201.019 1.00262.42 A C -ATOM 3646 C GLY B 865 139.498 119.699 201.051 1.00262.42 A C -ATOM 3647 O GLY B 865 138.926 120.076 200.025 1.00262.42 A O -ATOM 3648 N GLU B 866 139.366 120.321 202.218 1.00264.04 A N -ATOM 3649 CA GLU B 866 138.458 121.445 202.371 1.00264.04 A C -ATOM 3650 C GLU B 866 139.014 122.695 201.695 1.00264.04 A C -ATOM 3651 O GLU B 866 140.225 122.872 201.559 1.00264.04 A O -ATOM 3652 CB GLU B 866 138.189 121.725 203.852 1.00264.04 A C -ATOM 3653 CG GLU B 866 139.429 121.873 204.727 1.00264.04 A C -ATOM 3654 CD GLU B 866 140.078 120.542 205.071 1.00264.04 A C -ATOM 3655 OE1 GLU B 866 140.699 119.932 204.174 1.00264.04 A O -ATOM 3656 OE2 GLU B 866 139.960 120.101 206.234 1.00264.04 A O1- -ATOM 3657 N GLY B 867 138.105 123.567 201.265 1.00262.00 A N -ATOM 3658 CA GLY B 867 138.481 124.816 200.635 1.00262.00 A C -ATOM 3659 C GLY B 867 137.808 125.997 201.301 1.00262.00 A C -ATOM 3660 O GLY B 867 136.642 125.910 201.691 1.00262.00 A O -ATOM 3661 N ILE B 868 138.525 127.108 201.433 1.00258.09 A N -ATOM 3662 CA ILE B 868 138.067 128.237 202.234 1.00258.09 A C -ATOM 3663 C ILE B 868 137.999 129.482 201.359 1.00258.09 A C -ATOM 3664 O ILE B 868 138.881 129.717 200.528 1.00258.09 A O -ATOM 3665 CB ILE B 868 138.970 128.475 203.462 1.00258.09 A C -ATOM 3666 CG1 ILE B 868 139.027 127.228 204.353 1.00258.09 A C -ATOM 3667 CG2 ILE B 868 138.457 129.652 204.276 1.00258.09 A C -ATOM 3668 CD1 ILE B 868 140.107 126.223 203.989 1.00258.09 A C -ATOM 3669 N LEU B 869 136.942 130.269 201.541 1.00252.53 A N -ATOM 3670 CA LEU B 869 136.743 131.517 200.813 1.00252.53 A C -ATOM 3671 C LEU B 869 136.564 132.653 201.809 1.00252.53 A C -ATOM 3672 O LEU B 869 135.860 132.498 202.812 1.00252.53 A O -ATOM 3673 CB LEU B 869 135.528 131.418 199.884 1.00252.53 A C -ATOM 3674 CG LEU B 869 135.186 132.575 198.942 1.00252.53 A C -ATOM 3675 CD1 LEU B 869 134.455 132.037 197.726 1.00252.53 A C -ATOM 3676 CD2 LEU B 869 134.328 133.622 199.627 1.00252.53 A C -ATOM 3677 N ILE B 870 137.189 133.791 201.526 1.00249.95 A N -ATOM 3678 CA ILE B 870 137.110 134.968 202.380 1.00249.95 A C -ATOM 3679 C ILE B 870 136.411 136.069 201.602 1.00249.95 A C -ATOM 3680 O ILE B 870 136.878 136.473 200.531 1.00249.95 A O -ATOM 3681 CB ILE B 870 138.504 135.425 202.834 1.00249.95 A C -ATOM 3682 CG1 ILE B 870 139.329 134.227 203.294 1.00249.95 A C -ATOM 3683 CG2 ILE B 870 138.386 136.454 203.943 1.00249.95 A C -ATOM 3684 CD1 ILE B 870 140.790 134.540 203.451 1.00249.95 A C -ATOM 3685 N THR B 871 135.308 136.576 202.144 1.00248.95 A N -ATOM 3686 CA THR B 871 134.562 137.634 201.480 1.00248.95 A C -ATOM 3687 C THR B 871 133.823 138.453 202.525 1.00248.95 A C -ATOM 3688 O THR B 871 133.716 138.064 203.689 1.00248.95 A O -ATOM 3689 CB THR B 871 133.578 137.073 200.452 1.00248.95 A C -ATOM 3690 CG2 THR B 871 132.446 136.340 201.152 1.00248.95 A C -ATOM 3691 OG1 THR B 871 133.033 138.149 199.679 1.00248.95 A O -ATOM 3692 N SER B 872 133.332 139.611 202.099 1.00250.99 A N -ATOM 3693 CA SER B 872 132.489 140.422 202.962 1.00250.99 A C -ATOM 3694 C SER B 872 131.176 139.702 203.241 1.00250.99 A C -ATOM 3695 O SER B 872 130.643 138.980 202.393 1.00250.99 A O -ATOM 3696 CB SER B 872 132.218 141.782 202.322 1.00250.99 A C -ATOM 3697 OG SER B 872 131.548 141.632 201.083 1.00250.99 A O -ATOM 3698 N HIS B 873 130.655 139.904 204.453 1.00255.77 A N -ATOM 3699 CA HIS B 873 129.439 139.208 204.858 1.00255.77 A C -ATOM 3700 C HIS B 873 128.242 139.620 204.014 1.00255.77 A C -ATOM 3701 O HIS B 873 127.296 138.840 203.855 1.00255.77 A O -ATOM 3702 CB HIS B 873 129.154 139.467 206.335 1.00255.77 A C -ATOM 3703 CG HIS B 873 127.955 138.738 206.855 1.00255.77 A C -ATOM 3704 CD2 HIS B 873 126.657 139.110 206.948 1.00255.77 A C -ATOM 3705 ND1 HIS B 873 128.024 137.457 207.359 1.00255.77 A N -ATOM 3706 CE1 HIS B 873 126.819 137.072 207.741 1.00255.77 A C -ATOM 3707 NE2 HIS B 873 125.972 138.056 207.503 1.00255.77 A N -ATOM 3708 N GLY B 874 128.264 140.831 203.460 1.00247.27 A N -ATOM 3709 CA GLY B 874 127.163 141.285 202.632 1.00247.27 A C -ATOM 3710 C GLY B 874 127.027 140.556 201.313 1.00247.27 A C -ATOM 3711 O GLY B 874 125.979 140.670 200.670 1.00247.27 A O -ATOM 3712 N GLU B 875 128.053 139.813 200.898 1.00244.15 A N -ATOM 3713 CA GLU B 875 128.048 139.104 199.626 1.00244.15 A C -ATOM 3714 C GLU B 875 128.176 137.599 199.828 1.00244.15 A C -ATOM 3715 O GLU B 875 128.569 136.870 198.915 1.00244.15 A O -ATOM 3716 CB GLU B 875 129.165 139.623 198.721 1.00244.15 A C -ATOM 3717 CG GLU B 875 128.939 139.416 197.227 1.00244.15 A C -ATOM 3718 CD GLU B 875 127.801 140.258 196.674 1.00244.15 A C -ATOM 3719 OE1 GLU B 875 126.624 139.935 196.941 1.00244.15 A O -ATOM 3720 OE2 GLU B 875 128.086 141.247 195.968 1.00244.15 A O1- -ATOM 3721 N LEU B 876 127.852 137.118 201.027 1.00246.35 A N -ATOM 3722 CA LEU B 876 127.992 135.694 201.301 1.00246.35 A C -ATOM 3723 C LEU B 876 126.990 134.868 200.503 1.00246.35 A C -ATOM 3724 O LEU B 876 127.381 133.916 199.815 1.00246.35 A O -ATOM 3725 CB LEU B 876 127.833 135.437 202.800 1.00246.35 A C -ATOM 3726 CG LEU B 876 128.403 134.121 203.326 1.00246.35 A C -ATOM 3727 CD1 LEU B 876 129.813 133.927 202.809 1.00246.35 A C -ATOM 3728 CD2 LEU B 876 128.393 134.112 204.843 1.00246.35 A C -ATOM 3729 N GLN B 877 125.707 135.249 200.549 1.00241.64 A N -ATOM 3730 CA GLN B 877 124.665 134.454 199.904 1.00241.64 A C -ATOM 3731 C GLN B 877 125.005 134.173 198.450 1.00241.64 A C -ATOM 3732 O GLN B 877 124.987 133.013 198.019 1.00241.64 A O -ATOM 3733 CB GLN B 877 123.316 135.165 200.001 1.00241.64 A C -ATOM 3734 CG GLN B 877 122.651 135.072 201.360 1.00241.64 A C -ATOM 3735 CD GLN B 877 121.208 135.540 201.327 1.00241.64 A C -ATOM 3736 NE2 GLN B 877 120.424 135.116 202.313 1.00241.64 A N -ATOM 3737 OE1 GLN B 877 120.800 136.269 200.422 1.00241.64 A O -ATOM 3738 N TYR B 878 125.343 135.220 197.690 1.00238.99 A N -ATOM 3739 CA TYR B 878 125.770 135.036 196.307 1.00238.99 A C -ATOM 3740 C TYR B 878 126.747 133.879 196.196 1.00238.99 A C -ATOM 3741 O TYR B 878 126.466 132.877 195.525 1.00238.99 A O -ATOM 3742 CB TYR B 878 126.404 136.322 195.773 1.00238.99 A C -ATOM 3743 CG TYR B 878 126.994 136.190 194.385 1.00238.99 A C -ATOM 3744 CD1 TYR B 878 128.320 135.817 194.203 1.00238.99 A C -ATOM 3745 CD2 TYR B 878 126.226 136.444 193.258 1.00238.99 A C -ATOM 3746 CE1 TYR B 878 128.861 135.696 192.940 1.00238.99 A C -ATOM 3747 CE2 TYR B 878 126.760 136.327 191.990 1.00238.99 A C -ATOM 3748 CZ TYR B 878 128.078 135.953 191.838 1.00238.99 A C -ATOM 3749 OH TYR B 878 128.618 135.835 190.579 1.00238.99 A O -ATOM 3750 N TYR B 879 127.880 133.974 196.900 1.00241.70 A N -ATOM 3751 CA TYR B 879 128.865 132.905 196.828 1.00241.70 A C -ATOM 3752 C TYR B 879 128.240 131.573 197.205 1.00241.70 A C -ATOM 3753 O TYR B 879 128.342 130.598 196.448 1.00241.70 A O -ATOM 3754 CB TYR B 879 130.061 133.226 197.723 1.00241.70 A C -ATOM 3755 CG TYR B 879 131.014 134.207 197.086 1.00241.70 A C -ATOM 3756 CD1 TYR B 879 131.765 133.844 195.977 1.00241.70 A C -ATOM 3757 CD2 TYR B 879 131.160 135.494 197.583 1.00241.70 A C -ATOM 3758 CE1 TYR B 879 132.634 134.731 195.381 1.00241.70 A C -ATOM 3759 CE2 TYR B 879 132.031 136.392 196.993 1.00241.70 A C -ATOM 3760 CZ TYR B 879 132.765 136.002 195.891 1.00241.70 A C -ATOM 3761 OH TYR B 879 133.635 136.881 195.289 1.00241.70 A O -ATOM 3762 N LEU B 880 127.528 131.533 198.333 1.00245.18 A N -ATOM 3763 CA LEU B 880 126.805 130.319 198.686 1.00245.18 A C -ATOM 3764 C LEU B 880 125.899 129.893 197.543 1.00245.18 A C -ATOM 3765 O LEU B 880 126.041 128.790 197.004 1.00245.18 A O -ATOM 3766 CB LEU B 880 125.994 130.549 199.963 1.00245.18 A C -ATOM 3767 CG LEU B 880 126.803 130.722 201.246 1.00245.18 A C -ATOM 3768 CD1 LEU B 880 125.989 131.426 202.317 1.00245.18 A C -ATOM 3769 CD2 LEU B 880 127.253 129.366 201.740 1.00245.18 A C -ATOM 3770 N SER B 881 125.051 130.814 197.076 1.00243.93 A N -ATOM 3771 CA SER B 881 124.120 130.489 196.002 1.00243.93 A C -ATOM 3772 C SER B 881 124.851 129.915 194.803 1.00243.93 A C -ATOM 3773 O SER B 881 124.332 129.036 194.106 1.00243.93 A O -ATOM 3774 CB SER B 881 123.341 131.736 195.597 1.00243.93 A C -ATOM 3775 OG SER B 881 122.676 132.288 196.714 1.00243.93 A O -ATOM 3776 N LEU B 882 126.067 130.391 194.561 1.00241.31 A N -ATOM 3777 CA LEU B 882 126.784 129.955 193.377 1.00241.31 A C -ATOM 3778 C LEU B 882 127.321 128.540 193.539 1.00241.31 A C -ATOM 3779 O LEU B 882 127.303 127.751 192.587 1.00241.31 A O -ATOM 3780 CB LEU B 882 127.914 130.924 193.087 1.00241.31 A C -ATOM 3781 CG LEU B 882 128.746 130.588 191.871 1.00241.31 A C -ATOM 3782 CD1 LEU B 882 127.920 130.697 190.602 1.00241.31 A C -ATOM 3783 CD2 LEU B 882 129.884 131.570 191.885 1.00241.31 A C -ATOM 3784 N LEU B 883 127.805 128.199 194.727 1.00245.54 A N -ATOM 3785 CA LEU B 883 128.456 126.912 194.909 1.00245.54 A C -ATOM 3786 C LEU B 883 127.504 125.832 195.397 1.00245.54 A C -ATOM 3787 O LEU B 883 127.838 124.648 195.318 1.00245.54 A O -ATOM 3788 CB LEU B 883 129.619 127.043 195.886 1.00245.54 A C -ATOM 3789 CG LEU B 883 130.992 127.508 195.408 1.00245.54 A C -ATOM 3790 CD1 LEU B 883 130.919 128.720 194.495 1.00245.54 A C -ATOM 3791 CD2 LEU B 883 131.821 127.825 196.625 1.00245.54 A C -ATOM 3792 N ASN B 884 126.339 126.219 195.903 1.00245.68 A N -ATOM 3793 CA ASN B 884 125.278 125.290 196.241 1.00245.68 A C -ATOM 3794 C ASN B 884 124.320 125.074 195.078 1.00245.68 A C -ATOM 3795 O ASN B 884 123.228 124.535 195.286 1.00245.68 A O -ATOM 3796 CB ASN B 884 124.510 125.792 197.467 1.00245.68 A C -ATOM 3797 CG ASN B 884 125.421 126.426 198.497 1.00245.68 A C -ATOM 3798 ND2 ASN B 884 124.863 127.308 199.320 1.00245.68 A N -ATOM 3799 OD1 ASN B 884 126.616 126.134 198.552 1.00245.68 A O -ATOM 3800 N GLN B 885 124.702 125.518 193.876 1.00241.59 A N -ATOM 3801 CA GLN B 885 123.946 125.328 192.631 1.00241.59 A C -ATOM 3802 C GLN B 885 122.498 125.803 192.766 1.00241.59 A C -ATOM 3803 O GLN B 885 121.592 125.302 192.100 1.00241.59 A O -ATOM 3804 CB GLN B 885 124.020 123.874 192.141 1.00241.59 A C -ATOM 3805 CG GLN B 885 123.130 122.851 192.840 1.00241.59 A C -ATOM 3806 CD GLN B 885 123.403 121.435 192.382 1.00241.59 A C -ATOM 3807 NE2 GLN B 885 122.356 120.620 192.319 1.00241.59 A N -ATOM 3808 OE1 GLN B 885 124.541 121.078 192.078 1.00241.59 A O -ATOM 3809 N GLN B 886 122.279 126.805 193.607 1.00241.36 A N -ATOM 3810 CA GLN B 886 120.960 127.393 193.763 1.00241.36 A C -ATOM 3811 C GLN B 886 120.827 128.726 193.033 1.00241.36 A C -ATOM 3812 O GLN B 886 119.754 129.334 193.064 1.00241.36 A O -ATOM 3813 CB GLN B 886 120.640 127.544 195.258 1.00241.36 A C -ATOM 3814 CG GLN B 886 119.199 127.896 195.606 1.00241.36 A C -ATOM 3815 CD GLN B 886 118.167 126.897 195.109 1.00241.36 A C -ATOM 3816 NE2 GLN B 886 116.897 127.264 195.248 1.00241.36 A N -ATOM 3817 OE1 GLN B 886 118.493 125.821 194.600 1.00241.36 A O -ATOM 3818 N LEU B 887 121.864 129.179 192.339 1.00236.96 A N -ATOM 3819 CA LEU B 887 121.832 130.470 191.657 1.00236.96 A C -ATOM 3820 C LEU B 887 121.614 130.272 190.160 1.00236.96 A C -ATOM 3821 O LEU B 887 122.539 129.851 189.447 1.00236.96 A O -ATOM 3822 CB LEU B 887 123.127 131.244 191.915 1.00236.96 A C -ATOM 3823 CG LEU B 887 123.260 132.580 191.181 1.00236.96 A C -ATOM 3824 CD1 LEU B 887 121.942 133.305 191.246 1.00236.96 A C -ATOM 3825 CD2 LEU B 887 124.352 133.424 191.802 1.00236.96 A C -ATOM 3826 N PRO B 888 120.432 130.582 189.631 1.00230.53 A N -ATOM 3827 CA PRO B 888 120.172 130.342 188.208 1.00230.53 A C -ATOM 3828 C PRO B 888 120.905 131.330 187.311 1.00230.53 A C -ATOM 3829 O PRO B 888 121.462 132.335 187.758 1.00230.53 A O -ATOM 3830 CB PRO B 888 118.654 130.508 188.083 1.00230.53 A C -ATOM 3831 CG PRO B 888 118.131 130.415 189.491 1.00230.53 A C -ATOM 3832 CD PRO B 888 119.212 130.967 190.357 1.00230.53 A C -ATOM 3833 N ILE B 889 120.892 131.018 186.020 1.00220.33 A N -ATOM 3834 CA ILE B 889 121.556 131.814 184.996 1.00220.33 A C -ATOM 3835 C ILE B 889 120.504 132.596 184.227 1.00220.33 A C -ATOM 3836 O ILE B 889 119.514 132.024 183.758 1.00220.33 A O -ATOM 3837 CB ILE B 889 122.370 130.925 184.044 1.00220.33 A C -ATOM 3838 CG1 ILE B 889 123.379 130.094 184.827 1.00220.33 A C -ATOM 3839 CG2 ILE B 889 123.075 131.767 182.996 1.00220.33 A C -ATOM 3840 CD1 ILE B 889 124.054 129.061 183.982 1.00220.33 A C -ATOM 3841 N GLU B 890 120.717 133.897 184.091 1.00218.16 A N -ATOM 3842 CA GLU B 890 119.828 134.774 183.345 1.00218.16 A C -ATOM 3843 C GLU B 890 120.579 135.365 182.157 1.00218.16 A C -ATOM 3844 O GLU B 890 121.762 135.096 181.941 1.00218.16 A O -ATOM 3845 CB GLU B 890 119.266 135.876 184.246 1.00218.16 A C -ATOM 3846 CG GLU B 890 118.694 135.354 185.548 1.00218.16 A C -ATOM 3847 CD GLU B 890 117.615 134.311 185.332 1.00218.16 A C -ATOM 3848 OE1 GLU B 890 116.661 134.588 184.575 1.00218.16 A O -ATOM 3849 OE2 GLU B 890 117.727 133.210 185.909 1.00218.16 A O1- -ATOM 3850 N SER B 891 119.877 136.179 181.380 1.00207.40 A N -ATOM 3851 CA SER B 891 120.430 136.787 180.177 1.00207.40 A C -ATOM 3852 C SER B 891 120.593 138.288 180.369 1.00207.40 A C -ATOM 3853 O SER B 891 119.725 138.949 180.948 1.00207.40 A O -ATOM 3854 CB SER B 891 119.535 136.518 178.965 1.00207.40 A C -ATOM 3855 OG SER B 891 119.985 137.250 177.838 1.00207.40 A O -ATOM 3856 N GLN B 892 121.712 138.820 179.884 1.00201.04 A N -ATOM 3857 CA GLN B 892 121.949 140.256 179.863 1.00201.04 A C -ATOM 3858 C GLN B 892 121.951 140.804 178.442 1.00201.04 A C -ATOM 3859 O GLN B 892 122.614 141.807 178.164 1.00201.04 A O -ATOM 3860 CB GLN B 892 123.259 140.588 180.573 1.00201.04 A C -ATOM 3861 CG GLN B 892 123.343 140.025 181.976 1.00201.04 A C -ATOM 3862 CD GLN B 892 122.335 140.644 182.924 1.00201.04 A C -ATOM 3863 NE2 GLN B 892 122.179 140.035 184.093 1.00201.04 A N -ATOM 3864 OE1 GLN B 892 121.707 141.659 182.617 1.00201.04 A O -ATOM 3865 N MET B 893 121.224 140.147 177.539 1.00187.92 A N -ATOM 3866 CA MET B 893 121.171 140.576 176.147 1.00187.92 A C -ATOM 3867 C MET B 893 120.540 141.955 176.013 1.00187.92 A C -ATOM 3868 O MET B 893 120.848 142.697 175.074 1.00187.92 A O -ATOM 3869 CB MET B 893 120.388 139.543 175.338 1.00187.92 A C -ATOM 3870 CG MET B 893 120.170 139.887 173.884 1.00187.92 A C -ATOM 3871 SD MET B 893 121.671 139.746 172.911 1.00187.92 A S -ATOM 3872 CE MET B 893 120.973 139.750 171.266 1.00187.92 A C -ATOM 3873 N VAL B 894 119.660 142.317 176.948 1.00187.74 A N -ATOM 3874 CA VAL B 894 118.833 143.513 176.791 1.00187.74 A C -ATOM 3875 C VAL B 894 119.700 144.756 176.644 1.00187.74 A C -ATOM 3876 O VAL B 894 119.502 145.573 175.738 1.00187.74 A O -ATOM 3877 CB VAL B 894 117.864 143.654 177.975 1.00187.74 A C -ATOM 3878 CG1 VAL B 894 117.143 144.985 177.899 1.00187.74 A C -ATOM 3879 CG2 VAL B 894 116.874 142.504 177.974 1.00187.74 A C -ATOM 3880 N SER B 895 120.671 144.914 177.540 1.00182.85 A N -ATOM 3881 CA SER B 895 121.470 146.133 177.563 1.00182.85 A C -ATOM 3882 C SER B 895 122.279 146.298 176.282 1.00182.85 A C -ATOM 3883 O SER B 895 122.249 147.354 175.643 1.00182.85 A O -ATOM 3884 CB SER B 895 122.388 146.123 178.784 1.00182.85 A C -ATOM 3885 OG SER B 895 123.023 144.864 178.921 1.00182.85 A O -ATOM 3886 N LYS B 896 123.000 145.254 175.886 1.00173.11 A N -ATOM 3887 CA LYS B 896 123.912 145.328 174.752 1.00173.11 A C -ATOM 3888 C LYS B 896 123.223 145.108 173.414 1.00173.11 A C -ATOM 3889 O LYS B 896 123.916 144.954 172.403 1.00173.11 A O -ATOM 3890 CB LYS B 896 125.032 144.298 174.910 1.00173.11 A C -ATOM 3891 CG LYS B 896 126.094 144.661 175.931 1.00173.11 A C -ATOM 3892 CD LYS B 896 127.055 145.692 175.369 1.00173.11 A C -ATOM 3893 CE LYS B 896 128.448 145.511 175.943 1.00173.11 A C -ATOM 3894 NZ LYS B 896 129.011 144.179 175.590 1.00173.11 A N1+ -ATOM 3895 N LEU B 897 121.898 145.070 173.383 1.00165.16 A N -ATOM 3896 CA LEU B 897 121.157 144.681 172.188 1.00165.16 A C -ATOM 3897 C LEU B 897 121.508 145.492 170.939 1.00165.16 A C -ATOM 3898 O LEU B 897 121.762 144.889 169.888 1.00165.16 A O -ATOM 3899 CB LEU B 897 119.653 144.771 172.459 1.00165.16 A C -ATOM 3900 CG LEU B 897 118.732 144.681 171.245 1.00165.16 A C -ATOM 3901 CD1 LEU B 897 118.908 143.354 170.542 1.00165.16 A C -ATOM 3902 CD2 LEU B 897 117.289 144.871 171.666 1.00165.16 A C -ATOM 3903 N PRO B 898 121.527 146.834 170.985 1.00157.83 A N -ATOM 3904 CA PRO B 898 121.737 147.587 169.736 1.00157.83 A C -ATOM 3905 C PRO B 898 123.047 147.277 169.038 1.00157.83 A C -ATOM 3906 O PRO B 898 123.085 147.213 167.804 1.00157.83 A O -ATOM 3907 CB PRO B 898 121.681 149.050 170.199 1.00157.83 A C -ATOM 3908 CG PRO B 898 120.909 149.018 171.451 1.00157.83 A C -ATOM 3909 CD PRO B 898 121.316 147.746 172.121 1.00157.83 A C -ATOM 3910 N ASP B 899 124.125 147.074 169.795 1.00155.29 A N -ATOM 3911 CA ASP B 899 125.400 146.722 169.180 1.00155.29 A C -ATOM 3912 C ASP B 899 125.317 145.371 168.483 1.00155.29 A C -ATOM 3913 O ASP B 899 125.854 145.191 167.385 1.00155.29 A O -ATOM 3914 CB ASP B 899 126.504 146.717 170.235 1.00155.29 A C -ATOM 3915 CG ASP B 899 126.747 148.089 170.823 1.00155.29 A C -ATOM 3916 OD1 ASP B 899 126.238 149.077 170.254 1.00155.29 A O -ATOM 3917 OD2 ASP B 899 127.440 148.178 171.859 1.00155.29 A O1- -ATOM 3918 N MET B 900 124.651 144.403 169.113 1.00158.11 A N -ATOM 3919 CA MET B 900 124.483 143.100 168.481 1.00158.11 A C -ATOM 3920 C MET B 900 123.677 143.224 167.197 1.00158.11 A C -ATOM 3921 O MET B 900 123.996 142.593 166.180 1.00158.11 A O -ATOM 3922 CB MET B 900 123.812 142.134 169.456 1.00158.11 A C -ATOM 3923 CG MET B 900 124.670 141.842 170.657 1.00158.11 A C -ATOM 3924 SD MET B 900 126.293 141.324 170.087 1.00158.11 A S -ATOM 3925 CE MET B 900 127.263 141.549 171.567 1.00158.11 A C -ATOM 3926 N LEU B 901 122.622 144.038 167.230 1.00150.08 A N -ATOM 3927 CA LEU B 901 121.825 144.250 166.029 1.00150.08 A C -ATOM 3928 C LEU B 901 122.666 144.871 164.926 1.00150.08 A C -ATOM 3929 O LEU B 901 122.551 144.489 163.757 1.00150.08 A O -ATOM 3930 CB LEU B 901 120.623 145.134 166.346 1.00150.08 A C -ATOM 3931 CG LEU B 901 119.713 145.452 165.164 1.00150.08 A C -ATOM 3932 CD1 LEU B 901 119.063 144.182 164.660 1.00150.08 A C -ATOM 3933 CD2 LEU B 901 118.664 146.474 165.557 1.00150.08 A C -ATOM 3934 N ASN B 902 123.517 145.832 165.282 1.00144.60 A N -ATOM 3935 CA ASN B 902 124.387 146.453 164.291 1.00144.60 A C -ATOM 3936 C ASN B 902 125.356 145.441 163.699 1.00144.60 A C -ATOM 3937 O ASN B 902 125.605 145.442 162.488 1.00144.60 A O -ATOM 3938 CB ASN B 902 125.143 147.617 164.920 1.00144.60 A C -ATOM 3939 CG ASN B 902 125.926 148.420 163.909 1.00144.60 A C -ATOM 3940 ND2 ASN B 902 126.626 149.439 164.388 1.00144.60 A N -ATOM 3941 OD1 ASN B 902 125.902 148.138 162.712 1.00144.60 A O -ATOM 3942 N ALA B 903 125.925 144.576 164.538 1.00147.63 A N -ATOM 3943 CA ALA B 903 126.824 143.554 164.017 1.00147.63 A C -ATOM 3944 C ALA B 903 126.101 142.651 163.031 1.00147.63 A C -ATOM 3945 O ALA B 903 126.630 142.335 161.957 1.00147.63 A O -ATOM 3946 CB ALA B 903 127.415 142.733 165.162 1.00147.63 A C -ATOM 3947 N GLU B 904 124.875 142.247 163.367 1.00149.20 A N -ATOM 3948 CA GLU B 904 124.115 141.405 162.450 1.00149.20 A C -ATOM 3949 C GLU B 904 123.833 142.127 161.140 1.00149.20 A C -ATOM 3950 O GLU B 904 123.987 141.545 160.060 1.00149.20 A O -ATOM 3951 CB GLU B 904 122.810 140.957 163.101 1.00149.20 A C -ATOM 3952 CG GLU B 904 122.991 140.146 164.366 1.00149.20 A C -ATOM 3953 CD GLU B 904 123.547 138.757 164.113 1.00149.20 A C -ATOM 3954 OE1 GLU B 904 123.753 138.387 162.938 1.00149.20 A O -ATOM 3955 OE2 GLU B 904 123.777 138.028 165.099 1.00149.20 A O1- -ATOM 3956 N ILE B 905 123.429 143.395 161.212 1.00140.82 A N -ATOM 3957 CA ILE B 905 123.099 144.132 159.997 1.00140.82 A C -ATOM 3958 C ILE B 905 124.326 144.270 159.110 1.00140.82 A C -ATOM 3959 O ILE B 905 124.247 144.113 157.886 1.00140.82 A O -ATOM 3960 CB ILE B 905 122.496 145.502 160.345 1.00140.82 A C -ATOM 3961 CG1 ILE B 905 121.185 145.325 161.098 1.00140.82 A C -ATOM 3962 CG2 ILE B 905 122.225 146.286 159.093 1.00140.82 A C -ATOM 3963 CD1 ILE B 905 120.488 146.629 161.379 1.00140.82 A C -ATOM 3964 N VAL B 906 125.479 144.560 159.711 1.00140.46 A N -ATOM 3965 CA VAL B 906 126.705 144.687 158.930 1.00140.46 A C -ATOM 3966 C VAL B 906 127.063 143.363 158.275 1.00140.46 A C -ATOM 3967 O VAL B 906 127.467 143.322 157.106 1.00140.46 A O -ATOM 3968 CB VAL B 906 127.848 145.212 159.813 1.00140.46 A C -ATOM 3969 CG1 VAL B 906 129.179 144.968 159.137 1.00140.46 A C -ATOM 3970 CG2 VAL B 906 127.648 146.685 160.072 1.00140.46 A C -ATOM 3971 N LEU B 907 126.929 142.257 159.013 1.00145.77 A N -ATOM 3972 CA LEU B 907 127.232 140.956 158.427 1.00145.77 A C -ATOM 3973 C LEU B 907 126.325 140.655 157.241 1.00145.77 A C -ATOM 3974 O LEU B 907 126.724 139.951 156.307 1.00145.77 A O -ATOM 3975 CB LEU B 907 127.114 139.859 159.482 1.00145.77 A C -ATOM 3976 CG LEU B 907 128.384 139.568 160.273 1.00145.77 A C -ATOM 3977 CD1 LEU B 907 128.129 138.488 161.304 1.00145.77 A C -ATOM 3978 CD2 LEU B 907 129.482 139.140 159.325 1.00145.77 A C -ATOM 3979 N GLY B 908 125.106 141.188 157.253 1.00142.09 A N -ATOM 3980 CA GLY B 908 124.143 140.930 156.206 1.00142.09 A C -ATOM 3981 C GLY B 908 123.159 139.826 156.509 1.00142.09 A C -ATOM 3982 O GLY B 908 122.364 139.472 155.632 1.00142.09 A O -ATOM 3983 N ASN B 909 123.190 139.266 157.719 1.00142.72 A N -ATOM 3984 CA ASN B 909 122.275 138.182 158.055 1.00142.72 A C -ATOM 3985 C ASN B 909 120.831 138.662 158.095 1.00142.72 A C -ATOM 3986 O ASN B 909 119.917 137.924 157.713 1.00142.72 A O -ATOM 3987 CB ASN B 909 122.667 137.558 159.395 1.00142.72 A C -ATOM 3988 CG ASN B 909 123.975 136.803 159.327 1.00142.72 A C -ATOM 3989 ND2 ASN B 909 124.060 135.704 160.066 1.00142.72 A N -ATOM 3990 OD1 ASN B 909 124.896 137.195 158.613 1.00142.72 A O -ATOM 3991 N VAL B 910 120.600 139.883 158.557 1.00141.42 A N -ATOM 3992 CA VAL B 910 119.249 140.405 158.742 1.00141.42 A C -ATOM 3993 C VAL B 910 119.095 141.607 157.816 1.00141.42 A C -ATOM 3994 O VAL B 910 119.490 142.731 158.134 1.00141.42 A O -ATOM 3995 CB VAL B 910 118.960 140.761 160.202 1.00141.42 A C -ATOM 3996 CG1 VAL B 910 118.758 139.496 160.994 1.00141.42 A C -ATOM 3997 CG2 VAL B 910 120.106 141.549 160.804 1.00141.42 A C -ATOM 3998 N GLN B 911 118.501 141.383 156.644 1.00138.29 A N -ATOM 3999 CA GLN B 911 118.325 142.480 155.701 1.00138.29 A C -ATOM 4000 C GLN B 911 117.194 143.406 156.123 1.00138.29 A C -ATOM 4001 O GLN B 911 117.322 144.629 156.017 1.00138.29 A O -ATOM 4002 CB GLN B 911 118.078 141.940 154.295 1.00138.29 A C -ATOM 4003 CG GLN B 911 119.281 141.254 153.676 1.00138.29 A C -ATOM 4004 CD GLN B 911 120.396 142.213 153.281 1.00138.29 A C -ATOM 4005 NE2 GLN B 911 120.127 143.514 153.349 1.00138.29 A N -ATOM 4006 OE1 GLN B 911 121.488 141.782 152.913 1.00138.29 A O -ATOM 4007 N ASN B 912 116.081 142.852 156.594 1.00148.83 A N -ATOM 4008 CA ASN B 912 114.919 143.648 156.954 1.00148.83 A C -ATOM 4009 C ASN B 912 114.553 143.389 158.407 1.00148.83 A C -ATOM 4010 O ASN B 912 115.089 142.486 159.054 1.00148.83 A O -ATOM 4011 CB ASN B 912 113.726 143.346 156.038 1.00148.83 A C -ATOM 4012 CG ASN B 912 113.193 141.936 156.211 1.00148.83 A C -ATOM 4013 ND2 ASN B 912 112.022 141.675 155.639 1.00148.83 A N -ATOM 4014 OD1 ASN B 912 113.828 141.088 156.838 1.00148.83 A O -ATOM 4015 N ALA B 913 113.619 144.195 158.916 1.00151.88 A N -ATOM 4016 CA ALA B 913 113.222 144.083 160.315 1.00151.88 A C -ATOM 4017 C ALA B 913 112.612 142.724 160.625 1.00151.88 A C -ATOM 4018 O ALA B 913 112.747 142.222 161.748 1.00151.88 A O -ATOM 4019 CB ALA B 913 112.240 145.198 160.671 1.00151.88 A C -ATOM 4020 N LYS B 914 111.934 142.116 159.650 1.00155.01 A N -ATOM 4021 CA LYS B 914 111.405 140.772 159.850 1.00155.01 A C -ATOM 4022 C LYS B 914 112.521 139.794 160.187 1.00155.01 A C -ATOM 4023 O LYS B 914 112.381 138.957 161.090 1.00155.01 A O -ATOM 4024 CB LYS B 914 110.661 140.311 158.598 1.00155.01 A C -ATOM 4025 CG LYS B 914 109.577 141.261 158.130 1.00155.01 A C -ATOM 4026 CD LYS B 914 108.432 141.310 159.122 1.00155.01 A C -ATOM 4027 CE LYS B 914 107.301 142.185 158.614 1.00155.01 A C -ATOM 4028 NZ LYS B 914 106.156 142.205 159.564 1.00155.01 A N1+ -ATOM 4029 N ASP B 915 113.639 139.888 159.468 1.00154.87 A N -ATOM 4030 CA ASP B 915 114.754 138.992 159.732 1.00154.87 A C -ATOM 4031 C ASP B 915 115.316 139.207 161.127 1.00154.87 A C -ATOM 4032 O ASP B 915 115.704 138.246 161.790 1.00154.87 A O -ATOM 4033 CB ASP B 915 115.840 139.178 158.677 1.00154.87 A C -ATOM 4034 CG ASP B 915 115.482 138.529 157.361 1.00154.87 A C -ATOM 4035 OD1 ASP B 915 114.377 137.956 157.262 1.00154.87 A O -ATOM 4036 OD2 ASP B 915 116.306 138.588 156.425 1.00154.87 A O1- -ATOM 4037 N ALA B 916 115.384 140.457 161.590 1.00156.29 A N -ATOM 4038 CA ALA B 916 115.874 140.705 162.943 1.00156.29 A C -ATOM 4039 C ALA B 916 114.925 140.132 163.988 1.00156.29 A C -ATOM 4040 O ALA B 916 115.364 139.577 165.006 1.00156.29 A O -ATOM 4041 CB ALA B 916 116.074 142.203 163.164 1.00156.29 A C -ATOM 4042 N VAL B 917 113.619 140.268 163.756 1.00163.99 A N -ATOM 4043 CA VAL B 917 112.646 139.702 164.683 1.00163.99 A C -ATOM 4044 C VAL B 917 112.817 138.194 164.766 1.00163.99 A C -ATOM 4045 O VAL B 917 112.775 137.606 165.853 1.00163.99 A O -ATOM 4046 CB VAL B 917 111.219 140.094 164.264 1.00163.99 A C -ATOM 4047 CG1 VAL B 917 110.206 139.233 164.985 1.00163.99 A C -ATOM 4048 CG2 VAL B 917 110.984 141.554 164.569 1.00163.99 A C -ATOM 4049 N ASN B 918 113.011 137.543 163.620 1.00162.98 A N -ATOM 4050 CA ASN B 918 113.286 136.109 163.640 1.00162.98 A C -ATOM 4051 C ASN B 918 114.622 135.805 164.311 1.00162.98 A C -ATOM 4052 O ASN B 918 114.751 134.804 165.025 1.00162.98 A O -ATOM 4053 CB ASN B 918 113.261 135.546 162.222 1.00162.98 A C -ATOM 4054 CG ASN B 918 113.913 134.188 162.130 1.00162.98 A C -ATOM 4055 ND2 ASN B 918 113.506 133.275 163.003 1.00162.98 A N -ATOM 4056 OD1 ASN B 918 114.788 133.964 161.294 1.00162.98 A O -ATOM 4057 N TRP B 919 115.624 136.658 164.094 1.00159.73 A N -ATOM 4058 CA TRP B 919 116.955 136.416 164.636 1.00159.73 A C -ATOM 4059 C TRP B 919 116.939 136.420 166.153 1.00159.73 A C -ATOM 4060 O TRP B 919 117.661 135.647 166.791 1.00159.73 A O -ATOM 4061 CB TRP B 919 117.926 137.469 164.110 1.00159.73 A C -ATOM 4062 CG TRP B 919 119.211 137.531 164.859 1.00159.73 A C -ATOM 4063 CD1 TRP B 919 120.274 136.696 164.724 1.00159.73 A C -ATOM 4064 CD2 TRP B 919 119.578 138.493 165.855 1.00159.73 A C -ATOM 4065 CE2 TRP B 919 120.877 138.172 166.284 1.00159.73 A C -ATOM 4066 CE3 TRP B 919 118.933 139.592 166.428 1.00159.73 A C -ATOM 4067 NE1 TRP B 919 121.280 137.070 165.578 1.00159.73 A N -ATOM 4068 CZ2 TRP B 919 121.544 138.905 167.258 1.00159.73 A C -ATOM 4069 CZ3 TRP B 919 119.598 140.321 167.394 1.00159.73 A C -ATOM 4070 CH2 TRP B 919 120.890 139.975 167.797 1.00159.73 A C -ATOM 4071 N LEU B 920 116.124 137.288 166.748 1.00166.29 A N -ATOM 4072 CA LEU B 920 115.998 137.272 168.201 1.00166.29 A C -ATOM 4073 C LEU B 920 115.461 135.943 168.715 1.00166.29 A C -ATOM 4074 O LEU B 920 115.614 135.645 169.902 1.00166.29 A O -ATOM 4075 CB LEU B 920 115.098 138.410 168.677 1.00166.29 A C -ATOM 4076 CG LEU B 920 115.813 139.693 169.086 1.00166.29 A C -ATOM 4077 CD1 LEU B 920 114.818 140.696 169.624 1.00166.29 A C -ATOM 4078 CD2 LEU B 920 116.869 139.389 170.127 1.00166.29 A C -ATOM 4079 N GLY B 921 114.838 135.138 167.851 1.00174.59 A N -ATOM 4080 CA GLY B 921 114.269 133.880 168.300 1.00174.59 A C -ATOM 4081 C GLY B 921 115.303 132.871 168.755 1.00174.59 A C -ATOM 4082 O GLY B 921 114.996 131.978 169.548 1.00174.59 A O -ATOM 4083 N TYR B 922 116.532 132.986 168.260 1.00179.75 A N -ATOM 4084 CA TYR B 922 117.592 132.073 168.663 1.00179.75 A C -ATOM 4085 C TYR B 922 118.348 132.539 169.898 1.00179.75 A C -ATOM 4086 O TYR B 922 119.175 131.784 170.416 1.00179.75 A O -ATOM 4087 CB TYR B 922 118.585 131.873 167.516 1.00179.75 A C -ATOM 4088 CG TYR B 922 117.964 131.325 166.259 1.00179.75 A C -ATOM 4089 CD1 TYR B 922 117.738 129.967 166.110 1.00179.75 A C -ATOM 4090 CD2 TYR B 922 117.610 132.165 165.216 1.00179.75 A C -ATOM 4091 CE1 TYR B 922 117.174 129.461 164.961 1.00179.75 A C -ATOM 4092 CE2 TYR B 922 117.044 131.669 164.063 1.00179.75 A C -ATOM 4093 CZ TYR B 922 116.828 130.315 163.941 1.00179.75 A C -ATOM 4094 OH TYR B 922 116.264 129.811 162.793 1.00179.75 A O -ATOM 4095 N ALA B 923 118.089 133.750 170.380 1.00190.00 A N -ATOM 4096 CA ALA B 923 118.828 134.284 171.513 1.00190.00 A C -ATOM 4097 C ALA B 923 118.346 133.672 172.821 1.00190.00 A C -ATOM 4098 O ALA B 923 117.159 133.392 173.005 1.00190.00 A O -ATOM 4099 CB ALA B 923 118.691 135.804 171.575 1.00190.00 A C -ATOM 4100 N TYR B 924 119.293 133.474 173.741 1.00206.05 A N -ATOM 4101 CA TYR B 924 118.958 132.969 175.068 1.00206.05 A C -ATOM 4102 C TYR B 924 117.983 133.895 175.785 1.00206.05 A C -ATOM 4103 O TYR B 924 117.196 133.443 176.630 1.00206.05 A O -ATOM 4104 CB TYR B 924 120.241 132.790 175.880 1.00206.05 A C -ATOM 4105 CG TYR B 924 120.051 132.282 177.289 1.00206.05 A C -ATOM 4106 CD1 TYR B 924 119.644 130.977 177.530 1.00206.05 A C -ATOM 4107 CD2 TYR B 924 120.310 133.100 178.379 1.00206.05 A C -ATOM 4108 CE1 TYR B 924 119.481 130.508 178.819 1.00206.05 A C -ATOM 4109 CE2 TYR B 924 120.153 132.640 179.670 1.00206.05 A C -ATOM 4110 CZ TYR B 924 119.736 131.344 179.885 1.00206.05 A C -ATOM 4111 OH TYR B 924 119.576 130.882 181.171 1.00206.05 A O -ATOM 4112 N LEU B 925 118.007 135.185 175.444 1.00200.82 A N -ATOM 4113 CA LEU B 925 117.059 136.128 176.025 1.00200.82 A C -ATOM 4114 C LEU B 925 115.625 135.739 175.696 1.00200.82 A C -ATOM 4115 O LEU B 925 114.731 135.874 176.537 1.00200.82 A O -ATOM 4116 CB LEU B 925 117.356 137.540 175.525 1.00200.82 A C -ATOM 4117 CG LEU B 925 116.318 138.611 175.855 1.00200.82 A C -ATOM 4118 CD1 LEU B 925 116.222 138.810 177.354 1.00200.82 A C -ATOM 4119 CD2 LEU B 925 116.652 139.917 175.158 1.00200.82 A C -ATOM 4120 N TYR B 926 115.383 135.263 174.474 1.00201.17 A N -ATOM 4121 CA TYR B 926 114.030 134.872 174.095 1.00201.17 A C -ATOM 4122 C TYR B 926 113.540 133.692 174.925 1.00201.17 A C -ATOM 4123 O TYR B 926 112.403 133.697 175.414 1.00201.17 A O -ATOM 4124 CB TYR B 926 113.981 134.544 172.604 1.00201.17 A C -ATOM 4125 CG TYR B 926 112.684 133.922 172.154 1.00201.17 A C -ATOM 4126 CD1 TYR B 926 111.470 134.549 172.395 1.00201.17 A C -ATOM 4127 CD2 TYR B 926 112.673 132.712 171.475 1.00201.17 A C -ATOM 4128 CE1 TYR B 926 110.283 133.984 171.983 1.00201.17 A C -ATOM 4129 CE2 TYR B 926 111.493 132.140 171.057 1.00201.17 A C -ATOM 4130 CZ TYR B 926 110.300 132.780 171.313 1.00201.17 A C -ATOM 4131 OH TYR B 926 109.117 132.215 170.900 1.00201.17 A O -ATOM 4132 N ILE B 927 114.387 132.678 175.108 1.00205.52 A N -ATOM 4133 CA ILE B 927 114.000 131.541 175.935 1.00205.52 A C -ATOM 4134 C ILE B 927 113.723 131.995 177.360 1.00205.52 A C -ATOM 4135 O ILE B 927 112.726 131.594 177.974 1.00205.52 A O -ATOM 4136 CB ILE B 927 115.082 130.446 175.894 1.00205.52 A C -ATOM 4137 CG1 ILE B 927 115.118 129.772 174.522 1.00205.52 A C -ATOM 4138 CG2 ILE B 927 114.834 129.413 176.977 1.00205.52 A C -ATOM 4139 CD1 ILE B 927 116.122 130.372 173.571 1.00205.52 A C -ATOM 4140 N ARG B 928 114.594 132.848 177.904 1.00210.86 A N -ATOM 4141 CA ARG B 928 114.407 133.306 179.276 1.00210.86 A C -ATOM 4142 C ARG B 928 113.124 134.113 179.429 1.00210.86 A C -ATOM 4143 O ARG B 928 112.422 133.988 180.439 1.00210.86 A O -ATOM 4144 CB ARG B 928 115.617 134.117 179.723 1.00210.86 A C -ATOM 4145 CG ARG B 928 116.813 133.257 180.065 1.00210.86 A C -ATOM 4146 CD ARG B 928 116.426 132.193 181.073 1.00210.86 A C -ATOM 4147 NE ARG B 928 115.964 132.778 182.325 1.00210.86 A N -ATOM 4148 CZ ARG B 928 115.230 132.136 183.223 1.00210.86 A C -ATOM 4149 NH1 ARG B 928 114.832 130.891 183.027 1.00210.86 A N1+ -ATOM 4150 NH2 ARG B 928 114.881 132.762 184.343 1.00210.86 A N -ATOM 4151 N MET B 929 112.803 134.953 178.444 1.00206.85 A N -ATOM 4152 CA MET B 929 111.544 135.688 178.489 1.00206.85 A C -ATOM 4153 C MET B 929 110.358 134.740 178.410 1.00206.85 A C -ATOM 4154 O MET B 929 109.325 134.970 179.051 1.00206.85 A O -ATOM 4155 CB MET B 929 111.487 136.713 177.358 1.00206.85 A C -ATOM 4156 CG MET B 929 112.456 137.866 177.518 1.00206.85 A C -ATOM 4157 SD MET B 929 112.235 139.125 176.249 1.00206.85 A S -ATOM 4158 CE MET B 929 112.408 138.141 174.765 1.00206.85 A C -ATOM 4159 N LEU B 930 110.481 133.673 177.618 1.00207.11 A N -ATOM 4160 CA LEU B 930 109.421 132.671 177.560 1.00207.11 A C -ATOM 4161 C LEU B 930 109.202 132.024 178.921 1.00207.11 A C -ATOM 4162 O LEU B 930 108.063 131.880 179.379 1.00207.11 A O -ATOM 4163 CB LEU B 930 109.761 131.609 176.516 1.00207.11 A C -ATOM 4164 CG LEU B 930 109.444 131.925 175.058 1.00207.11 A C -ATOM 4165 CD1 LEU B 930 110.017 130.851 174.153 1.00207.11 A C -ATOM 4166 CD2 LEU B 930 107.947 132.024 174.875 1.00207.11 A C -ATOM 4167 N ARG B 931 110.288 131.631 179.588 1.00209.10 A N -ATOM 4168 CA ARG B 931 110.150 130.894 180.839 1.00209.10 A C -ATOM 4169 C ARG B 931 109.719 131.794 181.992 1.00209.10 A C -ATOM 4170 O ARG B 931 108.853 131.413 182.786 1.00209.10 A O -ATOM 4171 CB ARG B 931 111.462 130.190 181.182 1.00209.10 A C -ATOM 4172 CG ARG B 931 112.035 129.351 180.054 1.00209.10 A C -ATOM 4173 CD ARG B 931 111.019 128.359 179.517 1.00209.10 A C -ATOM 4174 NE ARG B 931 110.373 127.608 180.585 1.00209.10 A N -ATOM 4175 CZ ARG B 931 110.946 126.622 181.261 1.00209.10 A C -ATOM 4176 NH1 ARG B 931 112.192 126.249 181.018 1.00209.10 A N1+ -ATOM 4177 NH2 ARG B 931 110.252 125.997 182.208 1.00209.10 A N -ATOM 4178 N SER B 932 110.307 132.984 182.105 1.00210.96 A N -ATOM 4179 CA SER B 932 110.054 133.893 183.224 1.00210.96 A C -ATOM 4180 C SER B 932 109.713 135.275 182.684 1.00210.96 A C -ATOM 4181 O SER B 932 110.536 136.197 182.729 1.00210.96 A O -ATOM 4182 CB SER B 932 111.259 133.954 184.162 1.00210.96 A C -ATOM 4183 OG SER B 932 111.596 132.665 184.640 1.00210.96 A O -ATOM 4184 N PRO B 933 108.500 135.449 182.156 1.00213.80 A N -ATOM 4185 CA PRO B 933 108.126 136.765 181.611 1.00213.80 A C -ATOM 4186 C PRO B 933 108.133 137.878 182.643 1.00213.80 A C -ATOM 4187 O PRO B 933 108.483 139.019 182.315 1.00213.80 A O -ATOM 4188 CB PRO B 933 106.718 136.515 181.055 1.00213.80 A C -ATOM 4189 CG PRO B 933 106.195 135.380 181.874 1.00213.80 A C -ATOM 4190 CD PRO B 933 107.378 134.497 182.133 1.00213.80 A C -ATOM 4191 N THR B 934 107.755 137.582 183.888 1.00217.61 A N -ATOM 4192 CA THR B 934 107.646 138.631 184.893 1.00217.61 A C -ATOM 4193 C THR B 934 109.003 139.181 185.309 1.00217.61 A C -ATOM 4194 O THR B 934 109.085 140.339 185.729 1.00217.61 A O -ATOM 4195 CB THR B 934 106.895 138.113 186.122 1.00217.61 A C -ATOM 4196 CG2 THR B 934 107.639 136.945 186.755 1.00217.61 A C -ATOM 4197 OG1 THR B 934 106.763 139.169 187.082 1.00217.61 A O -ATOM 4198 N LEU B 935 110.066 138.384 185.199 1.00215.88 A N -ATOM 4199 CA LEU B 935 111.393 138.872 185.547 1.00215.88 A C -ATOM 4200 C LEU B 935 111.894 139.900 184.545 1.00215.88 A C -ATOM 4201 O LEU B 935 112.628 140.818 184.920 1.00215.88 A O -ATOM 4202 CB LEU B 935 112.377 137.705 185.635 1.00215.88 A C -ATOM 4203 CG LEU B 935 113.703 137.982 186.344 1.00215.88 A C -ATOM 4204 CD1 LEU B 935 113.479 138.221 187.830 1.00215.88 A C -ATOM 4205 CD2 LEU B 935 114.678 136.839 186.124 1.00215.88 A C -ATOM 4206 N TYR B 936 111.492 139.774 183.283 1.00214.69 A N -ATOM 4207 CA TYR B 936 112.011 140.598 182.201 1.00214.69 A C -ATOM 4208 C TYR B 936 111.046 141.709 181.807 1.00214.69 A C -ATOM 4209 O TYR B 936 111.122 142.220 180.685 1.00214.69 A O -ATOM 4210 CB TYR B 936 112.347 139.721 180.995 1.00214.69 A C -ATOM 4211 CG TYR B 936 113.465 138.737 181.258 1.00214.69 A C -ATOM 4212 CD1 TYR B 936 113.294 137.675 182.138 1.00214.69 A C -ATOM 4213 CD2 TYR B 936 114.692 138.867 180.625 1.00214.69 A C -ATOM 4214 CE1 TYR B 936 114.310 136.780 182.384 1.00214.69 A C -ATOM 4215 CE2 TYR B 936 115.714 137.973 180.864 1.00214.69 A C -ATOM 4216 CZ TYR B 936 115.517 136.931 181.745 1.00214.69 A C -ATOM 4217 OH TYR B 936 116.530 136.035 181.991 1.00214.69 A O -ATOM 4218 N GLY B 937 110.149 142.095 182.708 1.00214.71 A N -ATOM 4219 CA GLY B 937 109.211 143.169 182.434 1.00214.71 A C -ATOM 4220 C GLY B 937 108.113 142.816 181.456 1.00214.71 A C -ATOM 4221 O GLY B 937 107.749 143.646 180.613 1.00214.71 A O -ATOM 4222 N ILE B 938 107.573 141.604 181.545 1.00216.06 A N -ATOM 4223 CA ILE B 938 106.483 141.156 180.687 1.00216.06 A C -ATOM 4224 C ILE B 938 105.364 140.643 181.581 1.00216.06 A C -ATOM 4225 O ILE B 938 105.578 139.733 182.391 1.00216.06 A O -ATOM 4226 CB ILE B 938 106.943 140.074 179.700 1.00216.06 A C -ATOM 4227 CG1 ILE B 938 108.005 140.645 178.760 1.00216.06 A C -ATOM 4228 CG2 ILE B 938 105.760 139.526 178.918 1.00216.06 A C -ATOM 4229 CD1 ILE B 938 108.719 139.605 177.946 1.00216.06 A C -ATOM 4230 N SER B 939 104.178 141.228 181.435 1.00221.70 A N -ATOM 4231 CA SER B 939 103.038 140.838 182.250 1.00221.70 A C -ATOM 4232 C SER B 939 102.495 139.481 181.808 1.00221.70 A C -ATOM 4233 O SER B 939 102.664 139.054 180.662 1.00221.70 A O -ATOM 4234 CB SER B 939 101.937 141.895 182.169 1.00221.70 A C -ATOM 4235 OG SER B 939 102.417 143.167 182.564 1.00221.70 A O -ATOM 4236 N HIS B 940 101.834 138.797 182.745 1.00220.86 A N -ATOM 4237 CA HIS B 940 101.261 137.490 182.437 1.00220.86 A C -ATOM 4238 C HIS B 940 100.147 137.597 181.404 1.00220.86 A C -ATOM 4239 O HIS B 940 100.029 136.738 180.523 1.00220.86 A O -ATOM 4240 CB HIS B 940 100.756 136.818 183.712 1.00220.86 A C -ATOM 4241 CG HIS B 940 101.775 135.946 184.376 1.00220.86 A C -ATOM 4242 CD2 HIS B 940 102.306 135.981 185.621 1.00220.86 A C -ATOM 4243 ND1 HIS B 940 102.366 134.877 183.738 1.00220.86 A N -ATOM 4244 CE1 HIS B 940 103.218 134.292 184.560 1.00220.86 A C -ATOM 4245 NE2 HIS B 940 103.201 134.942 185.710 1.00220.86 A N -ATOM 4246 N ASP B 941 99.310 138.634 181.499 1.00221.29 A N -ATOM 4247 CA ASP B 941 98.300 138.843 180.466 1.00221.29 A C -ATOM 4248 C ASP B 941 98.951 139.178 179.129 1.00221.29 A C -ATOM 4249 O ASP B 941 98.466 138.759 178.071 1.00221.29 A O -ATOM 4250 CB ASP B 941 97.316 139.935 180.891 1.00221.29 A C -ATOM 4251 CG ASP B 941 97.984 141.280 181.135 1.00221.29 A C -ATOM 4252 OD1 ASP B 941 99.182 141.437 180.826 1.00221.29 A O -ATOM 4253 OD2 ASP B 941 97.298 142.189 181.645 1.00221.29 A O1- -ATOM 4254 N ASP B 942 100.050 139.935 179.160 1.00220.37 A N -ATOM 4255 CA ASP B 942 100.810 140.187 177.941 1.00220.37 A C -ATOM 4256 C ASP B 942 101.367 138.889 177.370 1.00220.37 A C -ATOM 4257 O ASP B 942 101.359 138.684 176.150 1.00220.37 A O -ATOM 4258 CB ASP B 942 101.934 141.182 178.226 1.00220.37 A C -ATOM 4259 CG ASP B 942 102.587 141.706 176.963 1.00220.37 A C -ATOM 4260 OD1 ASP B 942 102.111 141.376 175.856 1.00220.37 A O -ATOM 4261 OD2 ASP B 942 103.580 142.454 177.077 1.00220.37 A O1- -ATOM 4262 N LEU B 943 101.856 138.000 178.238 1.00217.09 A N -ATOM 4263 CA LEU B 943 102.320 136.694 177.780 1.00217.09 A C -ATOM 4264 C LEU B 943 101.188 135.908 177.132 1.00217.09 A C -ATOM 4265 O LEU B 943 101.381 135.272 176.089 1.00217.09 A O -ATOM 4266 CB LEU B 943 102.913 135.909 178.950 1.00217.09 A C -ATOM 4267 CG LEU B 943 103.377 134.485 178.638 1.00217.09 A C -ATOM 4268 CD1 LEU B 943 104.606 134.506 177.742 1.00217.09 A C -ATOM 4269 CD2 LEU B 943 103.647 133.706 179.917 1.00217.09 A C -ATOM 4270 N LYS B 944 100.000 135.940 177.738 1.00217.87 A N -ATOM 4271 CA LYS B 944 98.845 135.272 177.149 1.00217.87 A C -ATOM 4272 C LYS B 944 98.449 135.907 175.821 1.00217.87 A C -ATOM 4273 O LYS B 944 97.888 135.228 174.954 1.00217.87 A O -ATOM 4274 CB LYS B 944 97.670 135.298 178.128 1.00217.87 A C -ATOM 4275 CG LYS B 944 96.475 134.463 177.697 1.00217.87 A C -ATOM 4276 CD LYS B 944 95.392 134.451 178.765 1.00217.87 A C -ATOM 4277 CE LYS B 944 94.801 135.835 178.976 1.00217.87 A C -ATOM 4278 NZ LYS B 944 94.077 136.323 177.769 1.00217.87 A N1+ -ATOM 4279 N GLY B 945 98.729 137.197 175.647 1.00214.85 A N -ATOM 4280 CA GLY B 945 98.449 137.879 174.398 1.00214.85 A C -ATOM 4281 C GLY B 945 99.133 137.242 173.205 1.00214.85 A C -ATOM 4282 O GLY B 945 98.466 136.718 172.309 1.00214.85 A O -ATOM 4283 N ASP B 946 100.459 137.277 173.180 1.00209.69 A N -ATOM 4284 CA ASP B 946 101.236 136.627 172.125 1.00209.69 A C -ATOM 4285 C ASP B 946 102.046 135.483 172.717 1.00209.69 A C -ATOM 4286 O ASP B 946 102.978 135.732 173.506 1.00209.69 A O -ATOM 4287 CB ASP B 946 102.150 137.628 171.419 1.00209.69 A C -ATOM 4288 CG ASP B 946 102.831 138.582 172.381 1.00209.69 A C -ATOM 4289 OD1 ASP B 946 102.600 138.468 173.603 1.00209.69 A O -ATOM 4290 OD2 ASP B 946 103.595 139.450 171.911 1.00209.69 A O1- -ATOM 4291 N PRO B 947 101.727 134.227 172.395 1.00204.89 A N -ATOM 4292 CA PRO B 947 102.490 133.112 172.985 1.00204.89 A C -ATOM 4293 C PRO B 947 103.970 133.138 172.640 1.00204.89 A C -ATOM 4294 O PRO B 947 104.808 132.819 173.492 1.00204.89 A O -ATOM 4295 CB PRO B 947 101.782 131.875 172.417 1.00204.89 A C -ATOM 4296 CG PRO B 947 101.147 132.352 171.153 1.00204.89 A C -ATOM 4297 CD PRO B 947 100.718 133.761 171.430 1.00204.89 A C -ATOM 4298 N LEU B 948 104.319 133.513 171.411 1.00200.84 A N -ATOM 4299 CA LEU B 948 105.710 133.570 170.984 1.00200.84 A C -ATOM 4300 C LEU B 948 106.319 134.958 171.132 1.00200.84 A C -ATOM 4301 O LEU B 948 107.512 135.128 170.862 1.00200.84 A O -ATOM 4302 CB LEU B 948 105.833 133.100 169.532 1.00200.84 A C -ATOM 4303 CG LEU B 948 105.136 131.779 169.197 1.00200.84 A C -ATOM 4304 CD1 LEU B 948 105.447 131.356 167.771 1.00200.84 A C -ATOM 4305 CD2 LEU B 948 105.518 130.680 170.181 1.00200.84 A C -ATOM 4306 N LEU B 949 105.526 135.945 171.553 1.00198.13 A N -ATOM 4307 CA LEU B 949 106.010 137.298 171.841 1.00198.13 A C -ATOM 4308 C LEU B 949 106.637 137.956 170.614 1.00198.13 A C -ATOM 4309 O LEU B 949 107.606 138.709 170.723 1.00198.13 A O -ATOM 4310 CB LEU B 949 106.995 137.298 173.011 1.00198.13 A C -ATOM 4311 CG LEU B 949 106.489 136.834 174.377 1.00198.13 A C -ATOM 4312 CD1 LEU B 949 106.603 135.329 174.535 1.00198.13 A C -ATOM 4313 CD2 LEU B 949 107.249 137.536 175.483 1.00198.13 A C -ATOM 4314 N ASP B 950 106.071 137.684 169.436 1.00194.35 A N -ATOM 4315 CA ASP B 950 106.591 138.292 168.213 1.00194.35 A C -ATOM 4316 C ASP B 950 106.425 139.807 168.235 1.00194.35 A C -ATOM 4317 O ASP B 950 107.331 140.549 167.828 1.00194.35 A O -ATOM 4318 CB ASP B 950 105.896 137.689 166.993 1.00194.35 A C -ATOM 4319 CG ASP B 950 106.169 136.204 166.847 1.00194.35 A C -ATOM 4320 OD1 ASP B 950 106.933 135.654 167.671 1.00194.35 A O -ATOM 4321 OD2 ASP B 950 105.619 135.584 165.913 1.00194.35 A O1- -ATOM 4322 N GLN B 951 105.275 140.285 168.713 1.00194.75 A N -ATOM 4323 CA GLN B 951 105.057 141.723 168.829 1.00194.75 A C -ATOM 4324 C GLN B 951 106.077 142.361 169.765 1.00194.75 A C -ATOM 4325 O GLN B 951 106.599 143.451 169.486 1.00194.75 A O -ATOM 4326 CB GLN B 951 103.632 141.990 169.316 1.00194.75 A C -ATOM 4327 CG GLN B 951 103.387 143.391 169.840 1.00194.75 A C -ATOM 4328 CD GLN B 951 103.502 144.456 168.770 1.00194.75 A C -ATOM 4329 NE2 GLN B 951 103.576 145.711 169.191 1.00194.75 A N -ATOM 4330 OE1 GLN B 951 103.522 144.155 167.574 1.00194.75 A O -ATOM 4331 N ARG B 952 106.383 141.687 170.876 1.00194.01 A N -ATOM 4332 CA ARG B 952 107.395 142.192 171.796 1.00194.01 A C -ATOM 4333 C ARG B 952 108.739 142.355 171.098 1.00194.01 A C -ATOM 4334 O ARG B 952 109.386 143.402 171.224 1.00194.01 A O -ATOM 4335 CB ARG B 952 107.505 141.254 173.002 1.00194.01 A C -ATOM 4336 CG ARG B 952 108.773 141.389 173.835 1.00194.01 A C -ATOM 4337 CD ARG B 952 109.039 142.820 174.274 1.00194.01 A C -ATOM 4338 NE ARG B 952 107.905 143.435 174.950 1.00194.01 A N -ATOM 4339 CZ ARG B 952 107.878 143.730 176.242 1.00194.01 A C -ATOM 4340 NH1 ARG B 952 108.906 143.468 177.033 1.00194.01 A N1+ -ATOM 4341 NH2 ARG B 952 106.796 144.309 176.753 1.00194.01 A N -ATOM 4342 N ARG B 953 109.170 141.345 170.341 1.00183.51 A N -ATOM 4343 CA ARG B 953 110.442 141.458 169.637 1.00183.51 A C -ATOM 4344 C ARG B 953 110.412 142.605 168.636 1.00183.51 A C -ATOM 4345 O ARG B 953 111.391 143.354 168.505 1.00183.51 A O -ATOM 4346 CB ARG B 953 110.779 140.141 168.940 1.00183.51 A C -ATOM 4347 CG ARG B 953 110.638 138.923 169.834 1.00183.51 A C -ATOM 4348 CD ARG B 953 111.416 137.732 169.297 1.00183.51 A C -ATOM 4349 NE ARG B 953 111.007 137.350 167.951 1.00183.51 A N -ATOM 4350 CZ ARG B 953 110.030 136.496 167.680 1.00183.51 A C -ATOM 4351 NH1 ARG B 953 109.315 135.936 168.640 1.00183.51 A N1+ -ATOM 4352 NH2 ARG B 953 109.766 136.194 166.414 1.00183.51 A N -ATOM 4353 N LEU B 954 109.292 142.758 167.924 1.00185.30 A N -ATOM 4354 CA LEU B 954 109.158 143.872 166.991 1.00185.30 A C -ATOM 4355 C LEU B 954 109.336 145.212 167.697 1.00185.30 A C -ATOM 4356 O LEU B 954 109.945 146.139 167.145 1.00185.30 A O -ATOM 4357 CB LEU B 954 107.799 143.804 166.293 1.00185.30 A C -ATOM 4358 CG LEU B 954 107.635 142.780 165.171 1.00185.30 A C -ATOM 4359 CD1 LEU B 954 106.206 142.271 165.125 1.00185.30 A C -ATOM 4360 CD2 LEU B 954 108.013 143.414 163.846 1.00185.30 A C -ATOM 4361 N ASP B 955 108.816 145.334 168.918 1.00190.62 A N -ATOM 4362 CA ASP B 955 108.945 146.584 169.669 1.00190.62 A C -ATOM 4363 C ASP B 955 110.406 146.972 169.885 1.00190.62 A C -ATOM 4364 O ASP B 955 110.826 148.097 169.569 1.00190.62 A O -ATOM 4365 CB ASP B 955 108.250 146.468 171.027 1.00190.62 A C -ATOM 4366 CG ASP B 955 106.817 146.010 170.909 1.00190.62 A C -ATOM 4367 OD1 ASP B 955 106.146 146.395 169.929 1.00190.62 A O -ATOM 4368 OD2 ASP B 955 106.365 145.257 171.797 1.00190.62 A O1- -ATOM 4369 N LEU B 956 111.178 146.035 170.441 1.00181.29 A N -ATOM 4370 CA LEU B 956 112.581 146.298 170.733 1.00181.29 A C -ATOM 4371 C LEU B 956 113.358 146.560 169.455 1.00181.29 A C -ATOM 4372 O LEU B 956 114.268 147.399 169.424 1.00181.29 A O -ATOM 4373 CB LEU B 956 113.188 145.120 171.494 1.00181.29 A C -ATOM 4374 CG LEU B 956 112.675 144.866 172.908 1.00181.29 A C -ATOM 4375 CD1 LEU B 956 113.147 143.512 173.404 1.00181.29 A C -ATOM 4376 CD2 LEU B 956 113.145 145.963 173.843 1.00181.29 A C -ATOM 4377 N VAL B 957 113.023 145.832 168.390 1.00173.62 A N -ATOM 4378 CA VAL B 957 113.693 146.063 167.117 1.00173.62 A C -ATOM 4379 C VAL B 957 113.447 147.485 166.639 1.00173.62 A C -ATOM 4380 O VAL B 957 114.372 148.167 166.187 1.00173.62 A O -ATOM 4381 CB VAL B 957 113.238 145.022 166.082 1.00173.62 A C -ATOM 4382 CG1 VAL B 957 113.659 145.445 164.689 1.00173.62 A C -ATOM 4383 CG2 VAL B 957 113.833 143.675 166.425 1.00173.62 A C -ATOM 4384 N HIS B 958 112.205 147.965 166.747 1.00174.54 A N -ATOM 4385 CA HIS B 958 111.919 149.335 166.331 1.00174.54 A C -ATOM 4386 C HIS B 958 112.703 150.339 167.165 1.00174.54 A C -ATOM 4387 O HIS B 958 113.256 151.309 166.628 1.00174.54 A O -ATOM 4388 CB HIS B 958 110.422 149.618 166.426 1.00174.54 A C -ATOM 4389 CG HIS B 958 110.059 151.042 166.142 1.00174.54 A C -ATOM 4390 CD2 HIS B 958 110.289 151.822 165.060 1.00174.54 A C -ATOM 4391 ND1 HIS B 958 109.377 151.830 167.044 1.00174.54 A N -ATOM 4392 CE1 HIS B 958 109.198 153.032 166.527 1.00174.54 A C -ATOM 4393 NE2 HIS B 958 109.743 153.055 165.325 1.00174.54 A N -ATOM 4394 N THR B 959 112.763 150.123 168.481 1.00176.80 A N -ATOM 4395 CA THR B 959 113.507 151.048 169.335 1.00176.80 A C -ATOM 4396 C THR B 959 114.981 151.096 168.950 1.00176.80 A C -ATOM 4397 O THR B 959 115.558 152.179 168.771 1.00176.80 A O -ATOM 4398 CB THR B 959 113.369 150.645 170.799 1.00176.80 A C -ATOM 4399 CG2 THR B 959 114.065 151.658 171.692 1.00176.80 A C -ATOM 4400 OG1 THR B 959 111.983 150.578 171.145 1.00176.80 A O -ATOM 4401 N ALA B 960 115.607 149.926 168.824 1.00165.60 A N -ATOM 4402 CA ALA B 960 117.022 149.884 168.486 1.00165.60 A C -ATOM 4403 C ALA B 960 117.269 150.491 167.116 1.00165.60 A C -ATOM 4404 O ALA B 960 118.265 151.192 166.909 1.00165.60 A O -ATOM 4405 CB ALA B 960 117.532 148.447 168.539 1.00165.60 A C -ATOM 4406 N ALA B 961 116.371 150.233 166.167 1.00162.56 A N -ATOM 4407 CA ALA B 961 116.551 150.759 164.824 1.00162.56 A C -ATOM 4408 C ALA B 961 116.460 152.277 164.806 1.00162.56 A C -ATOM 4409 O ALA B 961 117.256 152.938 164.132 1.00162.56 A O -ATOM 4410 CB ALA B 961 115.523 150.137 163.883 1.00162.56 A C -ATOM 4411 N LEU B 962 115.504 152.857 165.538 1.00164.37 A N -ATOM 4412 CA LEU B 962 115.426 154.314 165.568 1.00164.37 A C -ATOM 4413 C LEU B 962 116.645 154.911 166.261 1.00164.37 A C -ATOM 4414 O LEU B 962 117.168 155.945 165.825 1.00164.37 A O -ATOM 4415 CB LEU B 962 114.124 154.777 166.229 1.00164.37 A C -ATOM 4416 CG LEU B 962 113.752 154.426 167.672 1.00164.37 A C -ATOM 4417 CD1 LEU B 962 114.376 155.392 168.671 1.00164.37 A C -ATOM 4418 CD2 LEU B 962 112.239 154.395 167.833 1.00164.37 A C -ATOM 4419 N MET B 963 117.127 154.264 167.326 1.00158.66 A N -ATOM 4420 CA MET B 963 118.327 154.759 167.994 1.00158.66 A C -ATOM 4421 C MET B 963 119.527 154.729 167.055 1.00158.66 A C -ATOM 4422 O MET B 963 120.314 155.682 167.002 1.00158.66 A O -ATOM 4423 CB MET B 963 118.605 153.938 169.252 1.00158.66 A C -ATOM 4424 CG MET B 963 119.899 154.313 169.949 1.00158.66 A C -ATOM 4425 SD MET B 963 120.215 153.331 171.425 1.00158.66 A S -ATOM 4426 CE MET B 963 118.845 153.828 172.465 1.00158.66 A C -ATOM 4427 N LEU B 964 119.679 153.640 166.298 1.00151.26 A N -ATOM 4428 CA LEU B 964 120.799 153.532 165.370 1.00151.26 A C -ATOM 4429 C LEU B 964 120.673 154.529 164.225 1.00151.26 A C -ATOM 4430 O LEU B 964 121.676 155.098 163.779 1.00151.26 A O -ATOM 4431 CB LEU B 964 120.894 152.108 164.831 1.00151.26 A C -ATOM 4432 CG LEU B 964 121.290 151.000 165.806 1.00151.26 A C -ATOM 4433 CD1 LEU B 964 121.351 149.664 165.092 1.00151.26 A C -ATOM 4434 CD2 LEU B 964 122.625 151.311 166.447 1.00151.26 A C -ATOM 4435 N ASP B 965 119.455 154.744 163.728 1.00153.45 A N -ATOM 4436 CA ASP B 965 119.255 155.710 162.655 1.00153.45 A C -ATOM 4437 C ASP B 965 119.578 157.120 163.125 1.00153.45 A C -ATOM 4438 O ASP B 965 120.128 157.926 162.367 1.00153.45 A O -ATOM 4439 CB ASP B 965 117.817 155.627 162.141 1.00153.45 A C -ATOM 4440 CG ASP B 965 117.573 156.518 160.939 1.00153.45 A C -ATOM 4441 OD1 ASP B 965 118.553 156.953 160.299 1.00153.45 A O -ATOM 4442 OD2 ASP B 965 116.391 156.786 160.635 1.00153.45 A O1- -ATOM 4443 N LYS B 966 119.241 157.436 164.376 1.00149.56 A N -ATOM 4444 CA LYS B 966 119.545 158.758 164.911 1.00149.56 A C -ATOM 4445 C LYS B 966 121.047 159.021 164.907 1.00149.56 A C -ATOM 4446 O LYS B 966 121.499 160.109 164.534 1.00149.56 A O -ATOM 4447 CB LYS B 966 118.967 158.886 166.318 1.00149.56 A C -ATOM 4448 CG LYS B 966 119.717 159.837 167.218 1.00149.56 A C -ATOM 4449 CD LYS B 966 119.138 159.813 168.617 1.00149.56 A C -ATOM 4450 CE LYS B 966 118.915 158.385 169.096 1.00149.56 A C -ATOM 4451 NZ LYS B 966 120.153 157.561 169.027 1.00149.56 A N1+ -ATOM 4452 N ASN B 967 121.840 158.025 165.303 1.00140.72 A N -ATOM 4453 CA ASN B 967 123.289 158.136 165.191 1.00140.72 A C -ATOM 4454 C ASN B 967 123.781 157.951 163.766 1.00140.72 A C -ATOM 4455 O ASN B 967 124.991 158.036 163.533 1.00140.72 A O -ATOM 4456 CB ASN B 967 123.968 157.119 166.109 1.00140.72 A C -ATOM 4457 CG ASN B 967 123.577 157.298 167.557 1.00140.72 A C -ATOM 4458 ND2 ASN B 967 123.937 156.335 168.393 1.00140.72 A N -ATOM 4459 OD1 ASN B 967 122.960 158.296 167.921 1.00140.72 A O -ATOM 4460 N ASN B 968 122.881 157.688 162.820 1.00141.79 A N -ATOM 4461 CA ASN B 968 123.206 157.498 161.410 1.00141.79 A C -ATOM 4462 C ASN B 968 124.105 156.291 161.181 1.00141.79 A C -ATOM 4463 O ASN B 968 124.767 156.191 160.144 1.00141.79 A O -ATOM 4464 CB ASN B 968 123.839 158.759 160.809 1.00141.79 A C -ATOM 4465 CG ASN B 968 123.641 158.849 159.311 1.00141.79 A C -ATOM 4466 ND2 ASN B 968 124.161 159.912 158.707 1.00141.79 A N -ATOM 4467 OD1 ASN B 968 123.017 157.981 158.703 1.00141.79 A O -ATOM 4468 N LEU B 969 124.146 155.365 162.141 1.00140.30 A N -ATOM 4469 CA LEU B 969 124.889 154.127 161.935 1.00140.30 A C -ATOM 4470 C LEU B 969 124.259 153.283 160.836 1.00140.30 A C -ATOM 4471 O LEU B 969 124.953 152.818 159.926 1.00140.30 A O -ATOM 4472 CB LEU B 969 124.965 153.335 163.239 1.00140.30 A C -ATOM 4473 CG LEU B 969 125.981 153.826 164.266 1.00140.30 A C -ATOM 4474 CD1 LEU B 969 125.972 152.942 165.496 1.00140.30 A C -ATOM 4475 CD2 LEU B 969 127.352 153.840 163.644 1.00140.30 A C -ATOM 4476 N VAL B 970 122.947 153.073 160.901 1.00147.31 A N -ATOM 4477 CA VAL B 970 122.226 152.327 159.876 1.00147.31 A C -ATOM 4478 C VAL B 970 120.956 153.092 159.525 1.00147.31 A C -ATOM 4479 O VAL B 970 120.230 153.546 160.412 1.00147.31 A O -ATOM 4480 CB VAL B 970 121.896 150.890 160.328 1.00147.31 A C -ATOM 4481 CG1 VAL B 970 121.141 150.894 161.632 1.00147.31 A C -ATOM 4482 CG2 VAL B 970 121.089 150.173 159.273 1.00147.31 A C -ATOM 4483 N LYS B 971 120.709 153.254 158.229 1.00151.24 A N -ATOM 4484 CA LYS B 971 119.489 153.883 157.754 1.00151.24 A C -ATOM 4485 C LYS B 971 118.318 152.933 157.958 1.00151.24 A C -ATOM 4486 O LYS B 971 118.394 151.753 157.601 1.00151.24 A O -ATOM 4487 CB LYS B 971 119.631 154.249 156.279 1.00151.24 A C -ATOM 4488 CG LYS B 971 118.477 155.049 155.730 1.00151.24 A C -ATOM 4489 CD LYS B 971 118.332 156.356 156.484 1.00151.24 A C -ATOM 4490 CE LYS B 971 117.157 157.165 155.964 1.00151.24 A C -ATOM 4491 NZ LYS B 971 117.293 157.477 154.515 1.00151.24 A N1+ -ATOM 4492 N TYR B 972 117.239 153.446 158.537 1.00161.10 A N -ATOM 4493 CA TYR B 972 116.054 152.655 158.832 1.00161.10 A C -ATOM 4494 C TYR B 972 114.828 153.424 158.373 1.00161.10 A C -ATOM 4495 O TYR B 972 114.670 154.600 158.713 1.00161.10 A O -ATOM 4496 CB TYR B 972 115.972 152.345 160.328 1.00161.10 A C -ATOM 4497 CG TYR B 972 114.672 151.731 160.783 1.00161.10 A C -ATOM 4498 CD1 TYR B 972 114.207 150.550 160.229 1.00161.10 A C -ATOM 4499 CD2 TYR B 972 113.922 152.323 161.788 1.00161.10 A C -ATOM 4500 CE1 TYR B 972 113.024 149.981 160.655 1.00161.10 A C -ATOM 4501 CE2 TYR B 972 112.740 151.763 162.220 1.00161.10 A C -ATOM 4502 CZ TYR B 972 112.294 150.593 161.650 1.00161.10 A C -ATOM 4503 OH TYR B 972 111.113 150.035 162.081 1.00161.10 A O -ATOM 4504 N ASP B 973 113.963 152.766 157.608 1.00165.60 A N -ATOM 4505 CA ASP B 973 112.753 153.388 157.092 1.00165.60 A C -ATOM 4506 C ASP B 973 111.545 152.819 157.822 1.00165.60 A C -ATOM 4507 O ASP B 973 111.416 151.599 157.969 1.00165.60 A O -ATOM 4508 CB ASP B 973 112.621 153.184 155.579 1.00165.60 A C -ATOM 4509 CG ASP B 973 112.342 151.744 155.199 1.00165.60 A C -ATOM 4510 OD1 ASP B 973 112.911 150.829 155.831 1.00165.60 A O -ATOM 4511 OD2 ASP B 973 111.549 151.527 154.260 1.00165.60 A O1- -ATOM 4512 N LYS B 974 110.677 153.707 158.302 1.00167.52 A N -ATOM 4513 CA LYS B 974 109.517 153.260 159.062 1.00167.52 A C -ATOM 4514 C LYS B 974 108.454 152.645 158.164 1.00167.52 A C -ATOM 4515 O LYS B 974 107.666 151.813 158.624 1.00167.52 A O -ATOM 4516 CB LYS B 974 108.932 154.425 159.858 1.00167.52 A C -ATOM 4517 CG LYS B 974 109.865 154.975 160.924 1.00167.52 A C -ATOM 4518 CD LYS B 974 109.217 156.118 161.689 1.00167.52 A C -ATOM 4519 CE LYS B 974 110.100 156.597 162.829 1.00167.52 A C -ATOM 4520 NZ LYS B 974 109.476 157.724 163.577 1.00167.52 A N1+ -ATOM 4521 N LYS B 975 108.411 153.044 156.892 1.00167.64 A N -ATOM 4522 CA LYS B 975 107.339 152.586 156.014 1.00167.64 A C -ATOM 4523 C LYS B 975 107.436 151.089 155.740 1.00167.64 A C -ATOM 4524 O LYS B 975 106.420 150.385 155.745 1.00167.64 A O -ATOM 4525 CB LYS B 975 107.351 153.385 154.710 1.00167.64 A C -ATOM 4526 CG LYS B 975 108.688 153.414 153.995 1.00167.64 A C -ATOM 4527 CD LYS B 975 108.667 154.389 152.832 1.00167.64 A C -ATOM 4528 CE LYS B 975 108.535 155.822 153.319 1.00167.64 A C -ATOM 4529 NZ LYS B 975 109.685 156.220 154.178 1.00167.64 A N1+ -ATOM 4530 N THR B 976 108.642 150.581 155.508 1.00164.78 A N -ATOM 4531 CA THR B 976 108.824 149.165 155.211 1.00164.78 A C -ATOM 4532 C THR B 976 109.585 148.416 156.291 1.00164.78 A C -ATOM 4533 O THR B 976 109.262 147.262 156.577 1.00164.78 A O -ATOM 4534 CB THR B 976 109.556 148.981 153.873 1.00164.78 A C -ATOM 4535 CG2 THR B 976 109.033 149.964 152.840 1.00164.78 A C -ATOM 4536 OG1 THR B 976 110.959 149.198 154.062 1.00164.78 A O -ATOM 4537 N GLY B 977 110.589 149.037 156.898 1.00159.22 A N -ATOM 4538 CA GLY B 977 111.404 148.376 157.892 1.00159.22 A C -ATOM 4539 C GLY B 977 112.717 147.821 157.392 1.00159.22 A C -ATOM 4540 O GLY B 977 113.396 147.120 158.149 1.00159.22 A O -ATOM 4541 N ASN B 978 113.093 148.099 156.149 1.00153.21 A N -ATOM 4542 CA ASN B 978 114.374 147.636 155.640 1.00153.21 A C -ATOM 4543 C ASN B 978 115.522 148.415 156.270 1.00153.21 A C -ATOM 4544 O ASN B 978 115.394 149.592 156.616 1.00153.21 A O -ATOM 4545 CB ASN B 978 114.430 147.768 154.119 1.00153.21 A C -ATOM 4546 CG ASN B 978 113.839 146.567 153.410 1.00153.21 A C -ATOM 4547 ND2 ASN B 978 114.201 146.392 152.144 1.00153.21 A N -ATOM 4548 OD1 ASN B 978 113.071 145.805 153.992 1.00153.21 A O -ATOM 4549 N PHE B 979 116.655 147.738 156.414 1.00148.97 A N -ATOM 4550 CA PHE B 979 117.866 148.317 156.975 1.00148.97 A C -ATOM 4551 C PHE B 979 118.875 148.539 155.858 1.00148.97 A C -ATOM 4552 O PHE B 979 119.142 147.626 155.072 1.00148.97 A O -ATOM 4553 CB PHE B 979 118.468 147.401 158.040 1.00148.97 A C -ATOM 4554 CG PHE B 979 117.596 147.205 159.243 1.00148.97 A C -ATOM 4555 CD1 PHE B 979 117.059 148.287 159.913 1.00148.97 A C -ATOM 4556 CD2 PHE B 979 117.320 145.934 159.709 1.00148.97 A C -ATOM 4557 CE1 PHE B 979 116.264 148.100 161.023 1.00148.97 A C -ATOM 4558 CE2 PHE B 979 116.523 145.744 160.816 1.00148.97 A C -ATOM 4559 CZ PHE B 979 115.994 146.829 161.473 1.00148.97 A C -ATOM 4560 N GLN B 980 119.432 149.744 155.791 1.00146.77 A N -ATOM 4561 CA GLN B 980 120.474 150.085 154.831 1.00146.77 A C -ATOM 4562 C GLN B 980 121.751 150.394 155.599 1.00146.77 A C -ATOM 4563 O GLN B 980 121.781 151.324 156.409 1.00146.77 A O -ATOM 4564 CB GLN B 980 120.063 151.274 153.968 1.00146.77 A C -ATOM 4565 CG GLN B 980 118.856 151.014 153.089 1.00146.77 A C -ATOM 4566 CD GLN B 980 118.392 152.256 152.350 1.00146.77 A C -ATOM 4567 NE2 GLN B 980 117.700 152.055 151.235 1.00146.77 A N -ATOM 4568 OE1 GLN B 980 118.652 153.382 152.776 1.00146.77 A O -ATOM 4569 N VAL B 981 122.804 149.626 155.338 1.00138.22 A N -ATOM 4570 CA VAL B 981 124.037 149.764 156.102 1.00138.22 A C -ATOM 4571 C VAL B 981 124.745 151.039 155.659 1.00138.22 A C -ATOM 4572 O VAL B 981 125.318 151.088 154.568 1.00138.22 A O -ATOM 4573 CB VAL B 981 124.945 148.544 155.924 1.00138.22 A C -ATOM 4574 CG1 VAL B 981 126.195 148.704 156.762 1.00138.22 A C -ATOM 4575 CG2 VAL B 981 124.206 147.278 156.294 1.00138.22 A C -ATOM 4576 N THR B 982 124.722 152.070 156.498 1.00136.97 A N -ATOM 4577 CA THR B 982 125.586 153.213 156.251 1.00136.97 A C -ATOM 4578 C THR B 982 127.030 152.825 156.534 1.00136.97 A C -ATOM 4579 O THR B 982 127.310 151.935 157.341 1.00136.97 A O -ATOM 4580 CB THR B 982 125.186 154.404 157.117 1.00136.97 A C -ATOM 4581 CG2 THR B 982 123.683 154.449 157.290 1.00136.97 A C -ATOM 4582 OG1 THR B 982 125.802 154.287 158.403 1.00136.97 A O -ATOM 4583 N GLU B 983 127.955 153.501 155.854 1.00128.35 A N -ATOM 4584 CA GLU B 983 129.366 153.147 155.973 1.00128.35 A C -ATOM 4585 C GLU B 983 129.877 153.352 157.395 1.00128.35 A C -ATOM 4586 O GLU B 983 130.665 152.543 157.911 1.00128.35 A O -ATOM 4587 CB GLU B 983 130.179 153.970 154.977 1.00128.35 A C -ATOM 4588 CG GLU B 983 131.671 153.860 155.150 1.00128.35 A C -ATOM 4589 CD GLU B 983 132.196 152.456 154.922 1.00128.35 A C -ATOM 4590 OE1 GLU B 983 131.472 151.618 154.343 1.00128.35 A O -ATOM 4591 OE2 GLU B 983 133.346 152.193 155.325 1.00128.35 A O1- -ATOM 4592 N LEU B 984 129.439 154.432 158.039 1.00124.72 A N -ATOM 4593 CA LEU B 984 129.819 154.687 159.422 1.00124.72 A C -ATOM 4594 C LEU B 984 129.459 153.510 160.318 1.00124.72 A C -ATOM 4595 O LEU B 984 130.247 153.113 161.187 1.00124.72 A O -ATOM 4596 CB LEU B 984 129.137 155.965 159.901 1.00124.72 A C -ATOM 4597 CG LEU B 984 129.418 156.442 161.316 1.00124.72 A C -ATOM 4598 CD1 LEU B 984 130.889 156.705 161.473 1.00124.72 A C -ATOM 4599 CD2 LEU B 984 128.627 157.702 161.568 1.00124.72 A C -ATOM 4600 N GLY B 985 128.276 152.930 160.114 1.00129.05 A N -ATOM 4601 CA GLY B 985 127.898 151.754 160.881 1.00129.05 A C -ATOM 4602 C GLY B 985 128.815 150.575 160.625 1.00129.05 A C -ATOM 4603 O GLY B 985 129.103 149.791 161.531 1.00129.05 A O -ATOM 4604 N ARG B 986 129.277 150.427 159.383 1.00126.88 A N -ATOM 4605 CA ARG B 986 130.218 149.358 159.073 1.00126.88 A C -ATOM 4606 C ARG B 986 131.507 149.523 159.863 1.00126.88 A C -ATOM 4607 O ARG B 986 132.020 148.558 160.446 1.00126.88 A O -ATOM 4608 CB ARG B 986 130.505 149.340 157.577 1.00126.88 A C -ATOM 4609 CG ARG B 986 131.588 148.378 157.162 1.00126.88 A C -ATOM 4610 CD ARG B 986 131.616 148.258 155.654 1.00126.88 A C -ATOM 4611 NE ARG B 986 130.296 147.932 155.128 1.00126.88 A N -ATOM 4612 CZ ARG B 986 129.997 147.863 153.838 1.00126.88 A C -ATOM 4613 NH1 ARG B 986 130.905 148.093 152.905 1.00126.88 A N1+ -ATOM 4614 NH2 ARG B 986 128.755 147.557 153.475 1.00126.88 A N -ATOM 4615 N ILE B 987 132.034 150.747 159.915 1.00123.62 A N -ATOM 4616 CA ILE B 987 133.234 150.986 160.714 1.00123.62 A C -ATOM 4617 C ILE B 987 132.969 150.674 162.182 1.00123.62 A C -ATOM 4618 O ILE B 987 133.767 149.998 162.852 1.00123.62 A O -ATOM 4619 CB ILE B 987 133.724 152.432 160.527 1.00123.62 A C -ATOM 4620 CG1 ILE B 987 134.150 152.655 159.078 1.00123.62 A C -ATOM 4621 CG2 ILE B 987 134.848 152.731 161.489 1.00123.62 A C -ATOM 4622 CD1 ILE B 987 135.085 151.597 158.550 1.00123.62 A C -ATOM 4623 N ALA B 988 131.833 151.147 162.697 1.00126.64 A N -ATOM 4624 CA ALA B 988 131.516 150.936 164.105 1.00126.64 A C -ATOM 4625 C ALA B 988 131.445 149.455 164.440 1.00126.64 A C -ATOM 4626 O ALA B 988 131.946 149.022 165.483 1.00126.64 A O -ATOM 4627 CB ALA B 988 130.199 151.622 164.458 1.00126.64 A C -ATOM 4628 N SER B 989 130.818 148.662 163.575 1.00132.06 A N -ATOM 4629 CA SER B 989 130.768 147.226 163.818 1.00132.06 A C -ATOM 4630 C SER B 989 132.155 146.614 163.751 1.00132.06 A C -ATOM 4631 O SER B 989 132.482 145.715 164.531 1.00132.06 A O -ATOM 4632 CB SER B 989 129.857 146.543 162.810 1.00132.06 A C -ATOM 4633 OG SER B 989 130.625 146.079 161.716 1.00132.06 A O -ATOM 4634 N HIS B 990 132.981 147.077 162.811 1.00133.23 A N -ATOM 4635 CA HIS B 990 134.306 146.489 162.664 1.00133.23 A C -ATOM 4636 C HIS B 990 135.151 146.700 163.909 1.00133.23 A C -ATOM 4637 O HIS B 990 135.943 145.829 164.279 1.00133.23 A O -ATOM 4638 CB HIS B 990 135.016 147.065 161.444 1.00133.23 A C -ATOM 4639 CG HIS B 990 135.033 146.143 160.272 1.00133.23 A C -ATOM 4640 CD2 HIS B 990 136.056 145.519 159.643 1.00133.23 A C -ATOM 4641 ND1 HIS B 990 133.885 145.761 159.614 1.00133.23 A N -ATOM 4642 CE1 HIS B 990 134.200 144.945 158.626 1.00133.23 A C -ATOM 4643 NE2 HIS B 990 135.511 144.781 158.621 1.00133.23 A N -ATOM 4644 N TYR B 991 135.016 147.849 164.567 1.00122.52 A N -ATOM 4645 CA TYR B 991 135.924 148.159 165.665 1.00122.52 A C -ATOM 4646 C TYR B 991 135.252 148.190 167.034 1.00122.52 A C -ATOM 4647 O TYR B 991 135.737 148.885 167.929 1.00122.52 A O -ATOM 4648 CB TYR B 991 136.637 149.478 165.388 1.00122.52 A C -ATOM 4649 CG TYR B 991 137.487 149.417 164.151 1.00122.52 A C -ATOM 4650 CD1 TYR B 991 138.741 148.832 164.177 1.00122.52 A C -ATOM 4651 CD2 TYR B 991 137.030 149.931 162.954 1.00122.52 A C -ATOM 4652 CE1 TYR B 991 139.518 148.773 163.045 1.00122.52 A C -ATOM 4653 CE2 TYR B 991 137.799 149.877 161.819 1.00122.52 A C -ATOM 4654 CZ TYR B 991 139.039 149.297 161.870 1.00122.52 A C -ATOM 4655 OH TYR B 991 139.809 149.241 160.736 1.00122.52 A O -ATOM 4656 N TYR B 992 134.168 147.442 167.221 1.00143.44 A N -ATOM 4657 CA TYR B 992 133.551 147.261 168.537 1.00143.44 A C -ATOM 4658 C TYR B 992 133.254 148.594 169.214 1.00143.44 A C -ATOM 4659 O TYR B 992 133.522 148.793 170.400 1.00143.44 A O -ATOM 4660 CB TYR B 992 134.426 146.398 169.439 1.00143.44 A C -ATOM 4661 CG TYR B 992 134.056 144.943 169.443 1.00143.44 A C -ATOM 4662 CD1 TYR B 992 134.582 144.081 168.496 1.00143.44 A C -ATOM 4663 CD2 TYR B 992 133.186 144.425 170.398 1.00143.44 A C -ATOM 4664 CE1 TYR B 992 134.254 142.755 168.491 1.00143.44 A C -ATOM 4665 CE2 TYR B 992 132.853 143.087 170.399 1.00143.44 A C -ATOM 4666 CZ TYR B 992 133.394 142.258 169.437 1.00143.44 A C -ATOM 4667 OH TYR B 992 133.086 140.920 169.408 1.00143.44 A O -ATOM 4668 N ILE B 993 132.690 149.514 168.448 1.00127.33 A N -ATOM 4669 CA ILE B 993 132.402 150.857 168.926 1.00127.33 A C -ATOM 4670 C ILE B 993 130.917 150.963 169.228 1.00127.33 A C -ATOM 4671 O ILE B 993 130.079 150.696 168.359 1.00127.33 A O -ATOM 4672 CB ILE B 993 132.827 151.907 167.892 1.00127.33 A C -ATOM 4673 CG1 ILE B 993 134.338 151.892 167.737 1.00127.33 A C -ATOM 4674 CG2 ILE B 993 132.358 153.276 168.306 1.00127.33 A C -ATOM 4675 CD1 ILE B 993 134.837 153.044 166.949 1.00127.33 A C -ATOM 4676 N THR B 994 130.589 151.359 170.454 1.00127.15 A N -ATOM 4677 CA THR B 994 129.194 151.527 170.828 1.00127.15 A C -ATOM 4678 C THR B 994 128.588 152.717 170.096 1.00127.15 A C -ATOM 4679 O THR B 994 129.293 153.625 169.650 1.00127.15 A O -ATOM 4680 CB THR B 994 129.054 151.722 172.334 1.00127.15 A C -ATOM 4681 CG2 THR B 994 129.754 152.993 172.769 1.00127.15 A C -ATOM 4682 OG1 THR B 994 127.666 151.821 172.669 1.00127.15 A O -ATOM 4683 N ASN B 995 127.261 152.706 169.972 1.00133.14 A N -ATOM 4684 CA ASN B 995 126.594 153.750 169.205 1.00133.14 A C -ATOM 4685 C ASN B 995 126.814 155.128 169.814 1.00133.14 A C -ATOM 4686 O ASN B 995 126.820 156.132 169.092 1.00133.14 A O -ATOM 4687 CB ASN B 995 125.102 153.445 169.090 1.00133.14 A C -ATOM 4688 CG ASN B 995 124.419 153.339 170.438 1.00133.14 A C -ATOM 4689 ND2 ASN B 995 123.437 152.451 170.527 1.00133.14 A N -ATOM 4690 OD1 ASN B 995 124.763 154.042 171.387 1.00133.14 A O -ATOM 4691 N ASP B 996 126.981 155.200 171.135 1.00125.85 A N -ATOM 4692 CA ASP B 996 127.218 156.487 171.779 1.00125.85 A C -ATOM 4693 C ASP B 996 128.551 157.082 171.347 1.00125.85 A C -ATOM 4694 O ASP B 996 128.658 158.293 171.121 1.00125.85 A O -ATOM 4695 CB ASP B 996 127.163 156.328 173.296 1.00125.85 A C -ATOM 4696 CG ASP B 996 127.158 157.656 174.028 1.00125.85 A C -ATOM 4697 OD1 ASP B 996 127.133 158.715 173.366 1.00125.85 A O -ATOM 4698 OD2 ASP B 996 127.176 157.638 175.276 1.00125.85 A O1- -ATOM 4699 N THR B 997 129.583 156.249 171.235 1.00119.01 A N -ATOM 4700 CA THR B 997 130.874 156.756 170.794 1.00119.01 A C -ATOM 4701 C THR B 997 130.785 157.315 169.384 1.00119.01 A C -ATOM 4702 O THR B 997 131.401 158.340 169.076 1.00119.01 A O -ATOM 4703 CB THR B 997 131.923 155.656 170.875 1.00119.01 A C -ATOM 4704 CG2 THR B 997 133.267 156.186 170.443 1.00119.01 A C -ATOM 4705 OG1 THR B 997 132.022 155.197 172.226 1.00119.01 A O -ATOM 4706 N VAL B 998 130.019 156.660 168.515 1.00117.89 A N -ATOM 4707 CA VAL B 998 129.815 157.192 167.175 1.00117.89 A C -ATOM 4708 C VAL B 998 129.052 158.509 167.233 1.00117.89 A C -ATOM 4709 O VAL B 998 129.374 159.465 166.517 1.00117.89 A O -ATOM 4710 CB VAL B 998 129.094 156.158 166.299 1.00117.89 A C -ATOM 4711 CG1 VAL B 998 128.627 156.807 165.027 1.00117.89 A C -ATOM 4712 CG2 VAL B 998 130.020 155.011 165.996 1.00117.89 A C -ATOM 4713 N GLN B 999 128.013 158.571 168.066 1.00117.93 A N -ATOM 4714 CA GLN B 999 127.241 159.798 168.203 1.00117.93 A C -ATOM 4715 C GLN B 999 128.087 160.946 168.728 1.00117.93 A C -ATOM 4716 O GLN B 999 127.776 162.109 168.457 1.00117.93 A O -ATOM 4717 CB GLN B 999 126.046 159.546 169.122 1.00117.93 A C -ATOM 4718 CG GLN B 999 125.073 160.701 169.241 1.00117.93 A C -ATOM 4719 CD GLN B 999 125.396 161.614 170.401 1.00117.93 A C -ATOM 4720 NE2 GLN B 999 124.612 162.674 170.556 1.00117.93 A N -ATOM 4721 OE1 GLN B 999 126.338 161.370 171.152 1.00117.93 A O -ATOM 4722 N THR B1000 129.143 160.640 169.474 1.00111.68 A N -ATOM 4723 CA THR B1000 130.077 161.654 169.943 1.00111.68 A C -ATOM 4724 C THR B1000 131.091 162.044 168.876 1.00111.68 A C -ATOM 4725 O THR B1000 131.373 163.234 168.692 1.00111.68 A O -ATOM 4726 CB THR B1000 130.802 161.155 171.190 1.00111.68 A C -ATOM 4727 CG2 THR B1000 131.915 162.099 171.563 1.00111.68 A C -ATOM 4728 OG1 THR B1000 129.874 161.067 172.277 1.00111.68 A O -ATOM 4729 N TYR B1001 131.636 161.062 168.160 1.00108.15 A N -ATOM 4730 CA TYR B1001 132.575 161.367 167.089 1.00108.15 A C -ATOM 4731 C TYR B1001 131.927 162.233 166.020 1.00108.15 A C -ATOM 4732 O TYR B1001 132.548 163.176 165.519 1.00108.15 A O -ATOM 4733 CB TYR B1001 133.107 160.080 166.468 1.00108.15 A C -ATOM 4734 CG TYR B1001 134.109 159.346 167.314 1.00108.15 A C -ATOM 4735 CD1 TYR B1001 134.728 159.963 168.386 1.00108.15 A C -ATOM 4736 CD2 TYR B1001 134.446 158.033 167.031 1.00108.15 A C -ATOM 4737 CE1 TYR B1001 135.647 159.291 169.155 1.00108.15 A C -ATOM 4738 CE2 TYR B1001 135.362 157.355 167.792 1.00108.15 A C -ATOM 4739 CZ TYR B1001 135.959 157.987 168.853 1.00108.15 A C -ATOM 4740 OH TYR B1001 136.876 157.310 169.618 1.00108.15 A O -ATOM 4741 N ASN B1002 130.678 161.932 165.661 1.00109.08 A N -ATOM 4742 CA ASN B1002 130.014 162.695 164.610 1.00109.08 A C -ATOM 4743 C ASN B1002 129.877 164.162 164.987 1.00109.08 A C -ATOM 4744 O ASN B1002 130.100 165.045 164.153 1.00109.08 A O -ATOM 4745 CB ASN B1002 128.646 162.096 164.309 1.00109.08 A C -ATOM 4746 CG ASN B1002 128.725 160.940 163.353 1.00109.08 A C -ATOM 4747 ND2 ASN B1002 127.572 160.470 162.899 1.00109.08 A N -ATOM 4748 OD1 ASN B1002 129.810 160.471 163.021 1.00109.08 A O -ATOM 4749 N GLN B1003 129.507 164.446 166.229 1.00107.72 A N -ATOM 4750 CA GLN B1003 129.338 165.821 166.666 1.00107.72 A C -ATOM 4751 C GLN B1003 130.629 166.437 167.184 1.00107.72 A C -ATOM 4752 O GLN B1003 130.613 167.588 167.625 1.00107.72 A O -ATOM 4753 CB GLN B1003 128.253 165.910 167.743 1.00107.72 A C -ATOM 4754 CG GLN B1003 128.679 165.412 169.108 1.00107.72 A C -ATOM 4755 CD GLN B1003 127.517 165.301 170.073 1.00107.72 A C -ATOM 4756 NE2 GLN B1003 127.711 165.788 171.292 1.00107.72 A N -ATOM 4757 OE1 GLN B1003 126.455 164.788 169.724 1.00107.72 A O -ATOM 4758 N LEU B1004 131.738 165.708 167.151 1.00105.39 A N -ATOM 4759 CA LEU B1004 133.023 166.289 167.517 1.00105.39 A C -ATOM 4760 C LEU B1004 133.997 166.404 166.358 1.00105.39 A C -ATOM 4761 O LEU B1004 134.711 167.403 166.263 1.00105.39 A O -ATOM 4762 CB LEU B1004 133.676 165.478 168.639 1.00105.39 A C -ATOM 4763 CG LEU B1004 133.097 165.705 170.030 1.00105.39 A C -ATOM 4764 CD1 LEU B1004 133.973 165.053 171.075 1.00105.39 A C -ATOM 4765 CD2 LEU B1004 132.976 167.187 170.289 1.00105.39 A C -ATOM 4766 N LEU B1005 134.060 165.410 165.478 1.00102.87 A N -ATOM 4767 CA LEU B1005 135.027 165.443 164.389 1.00102.87 A C -ATOM 4768 C LEU B1005 134.679 166.533 163.384 1.00102.87 A C -ATOM 4769 O LEU B1005 133.513 166.735 163.038 1.00102.87 A O -ATOM 4770 CB LEU B1005 135.088 164.089 163.689 1.00102.87 A C -ATOM 4771 CG LEU B1005 135.686 162.936 164.489 1.00102.87 A C -ATOM 4772 CD1 LEU B1005 135.562 161.643 163.718 1.00102.87 A C -ATOM 4773 CD2 LEU B1005 137.134 163.223 164.801 1.00102.87 A C -ATOM 4774 N LYS B1006 135.705 167.235 162.910 1.00101.75 A N -ATOM 4775 CA LYS B1006 135.552 168.260 161.890 1.00101.75 A C -ATOM 4776 C LYS B1006 136.875 168.395 161.152 1.00101.75 A C -ATOM 4777 O LYS B1006 137.922 168.044 161.705 1.00101.75 A O -ATOM 4778 CB LYS B1006 135.132 169.605 162.499 1.00101.75 A C -ATOM 4779 CG LYS B1006 136.092 170.156 163.524 1.00101.75 A C -ATOM 4780 CD LYS B1006 135.702 171.572 163.898 1.00101.75 A C -ATOM 4781 CE LYS B1006 136.644 172.149 164.934 1.00101.75 A C -ATOM 4782 NZ LYS B1006 136.396 173.598 165.163 1.00101.75 A N1+ -ATOM 4783 N PRO B1007 136.865 168.886 159.912 1.00 99.07 A N -ATOM 4784 CA PRO B1007 138.101 168.879 159.112 1.00 99.07 A C -ATOM 4785 C PRO B1007 139.232 169.699 159.697 1.00 99.07 A C -ATOM 4786 O PRO B1007 140.391 169.456 159.345 1.00 99.07 A O -ATOM 4787 CB PRO B1007 137.648 169.450 157.763 1.00 99.07 A C -ATOM 4788 CG PRO B1007 136.198 169.181 157.710 1.00 99.07 A C -ATOM 4789 CD PRO B1007 135.709 169.323 159.115 1.00 99.07 A C -ATOM 4790 N THR B1008 138.948 170.661 160.568 1.00101.60 A N -ATOM 4791 CA THR B1008 139.966 171.583 161.048 1.00101.60 A C -ATOM 4792 C THR B1008 140.513 171.217 162.420 1.00101.60 A C -ATOM 4793 O THR B1008 141.176 172.049 163.045 1.00101.60 A O -ATOM 4794 CB THR B1008 139.407 173.003 161.085 1.00101.60 A C -ATOM 4795 CG2 THR B1008 138.903 173.406 159.714 1.00101.60 A C -ATOM 4796 OG1 THR B1008 138.324 173.062 162.020 1.00101.60 A O -ATOM 4797 N LEU B1009 140.246 170.007 162.909 1.00101.74 A N -ATOM 4798 CA LEU B1009 140.687 169.630 164.246 1.00101.74 A C -ATOM 4799 C LEU B1009 142.202 169.684 164.361 1.00101.74 A C -ATOM 4800 O LEU B1009 142.923 169.150 163.516 1.00101.74 A O -ATOM 4801 CB LEU B1009 140.197 168.226 164.592 1.00101.74 A C -ATOM 4802 CG LEU B1009 138.823 168.111 165.237 1.00101.74 A C -ATOM 4803 CD1 LEU B1009 138.614 166.708 165.763 1.00101.74 A C -ATOM 4804 CD2 LEU B1009 138.692 169.117 166.355 1.00101.74 A C -ATOM 4805 N SER B1010 142.684 170.327 165.417 1.00103.27 A N -ATOM 4806 CA SER B1010 144.102 170.317 165.715 1.00103.27 A C -ATOM 4807 C SER B1010 144.461 169.054 166.493 1.00103.27 A C -ATOM 4808 O SER B1010 143.594 168.325 166.979 1.00103.27 A O -ATOM 4809 CB SER B1010 144.491 171.570 166.494 1.00103.27 A C -ATOM 4810 OG SER B1010 143.599 171.791 167.571 1.00103.27 A O -ATOM 4811 N GLU B1011 145.765 168.797 166.604 1.00107.60 A N -ATOM 4812 CA GLU B1011 146.230 167.585 167.272 1.00107.60 A C -ATOM 4813 C GLU B1011 145.800 167.559 168.735 1.00107.60 A C -ATOM 4814 O GLU B1011 145.326 166.530 169.239 1.00107.60 A O -ATOM 4815 CB GLU B1011 147.750 167.488 167.150 1.00107.60 A C -ATOM 4816 CG GLU B1011 148.331 166.148 167.537 1.00107.60 A C -ATOM 4817 CD GLU B1011 149.731 165.951 166.989 1.00107.60 A C -ATOM 4818 OE1 GLU B1011 150.308 166.923 166.458 1.00107.60 A O -ATOM 4819 OE2 GLU B1011 150.253 164.821 167.081 1.00107.60 A O1- -ATOM 4820 N ILE B1012 145.954 168.687 169.430 1.00104.20 A N -ATOM 4821 CA ILE B1012 145.481 168.794 170.806 1.00104.20 A C -ATOM 4822 C ILE B1012 143.997 168.465 170.880 1.00104.20 A C -ATOM 4823 O ILE B1012 143.551 167.678 171.730 1.00104.20 A O -ATOM 4824 CB ILE B1012 145.768 170.206 171.346 1.00104.20 A C -ATOM 4825 CG1 ILE B1012 147.259 170.518 171.249 1.00104.20 A C -ATOM 4826 CG2 ILE B1012 145.272 170.339 172.763 1.00104.20 A C -ATOM 4827 CD1 ILE B1012 147.603 171.941 171.613 1.00104.20 A C -ATOM 4828 N GLU B1013 143.212 169.057 169.981 1.00105.98 A N -ATOM 4829 CA GLU B1013 141.784 168.781 169.952 1.00105.98 A C -ATOM 4830 C GLU B1013 141.512 167.323 169.623 1.00105.98 A C -ATOM 4831 O GLU B1013 140.516 166.759 170.081 1.00105.98 A O -ATOM 4832 CB GLU B1013 141.092 169.694 168.945 1.00105.98 A C -ATOM 4833 CG GLU B1013 140.817 171.095 169.455 1.00105.98 A C -ATOM 4834 CD GLU B1013 140.328 172.020 168.359 1.00105.98 A C -ATOM 4835 OE1 GLU B1013 140.948 172.039 167.274 1.00105.98 A O -ATOM 4836 OE2 GLU B1013 139.317 172.719 168.575 1.00105.98 A O1- -ATOM 4837 N LEU B1014 142.373 166.694 168.822 1.00100.73 A N -ATOM 4838 CA LEU B1014 142.178 165.278 168.534 1.00100.73 A C -ATOM 4839 C LEU B1014 142.342 164.444 169.792 1.00100.73 A C -ATOM 4840 O LEU B1014 141.544 163.536 170.051 1.00100.73 A O -ATOM 4841 CB LEU B1014 143.151 164.808 167.454 1.00100.73 A C -ATOM 4842 CG LEU B1014 142.768 163.603 166.589 1.00100.73 A C -ATOM 4843 CD1 LEU B1014 143.793 163.431 165.493 1.00100.73 A C -ATOM 4844 CD2 LEU B1014 142.657 162.316 167.378 1.00100.73 A C -ATOM 4845 N PHE B1015 143.376 164.726 170.583 1.00102.85 A N -ATOM 4846 CA PHE B1015 143.534 163.981 171.827 1.00102.85 A C -ATOM 4847 C PHE B1015 142.336 164.196 172.740 1.00102.85 A C -ATOM 4848 O PHE B1015 141.819 163.242 173.341 1.00102.85 A O -ATOM 4849 CB PHE B1015 144.827 164.385 172.530 1.00102.85 A C -ATOM 4850 CG PHE B1015 146.015 163.580 172.109 1.00102.85 A C -ATOM 4851 CD1 PHE B1015 146.144 162.264 172.498 1.00102.85 A C -ATOM 4852 CD2 PHE B1015 147.009 164.143 171.337 1.00102.85 A C -ATOM 4853 CE1 PHE B1015 147.239 161.523 172.118 1.00102.85 A C -ATOM 4854 CE2 PHE B1015 148.106 163.406 170.956 1.00102.85 A C -ATOM 4855 CZ PHE B1015 148.221 162.096 171.347 1.00102.85 A C -ATOM 4856 N ARG B1016 141.859 165.440 172.833 1.00104.84 A N -ATOM 4857 CA ARG B1016 140.685 165.701 173.661 1.00104.84 A C -ATOM 4858 C ARG B1016 139.474 164.927 173.156 1.00104.84 A C -ATOM 4859 O ARG B1016 138.731 164.342 173.950 1.00104.84 A O -ATOM 4860 CB ARG B1016 140.393 167.202 173.705 1.00104.84 A C -ATOM 4861 CG ARG B1016 139.595 167.663 174.920 1.00104.84 A C -ATOM 4862 CD ARG B1016 138.115 167.372 174.771 1.00104.84 A C -ATOM 4863 NE ARG B1016 137.625 167.792 173.465 1.00104.84 A N -ATOM 4864 CZ ARG B1016 137.047 168.960 173.225 1.00104.84 A C -ATOM 4865 NH1 ARG B1016 136.850 169.844 174.188 1.00104.84 A N1+ -ATOM 4866 NH2 ARG B1016 136.655 169.247 171.988 1.00104.84 A N -ATOM 4867 N VAL B1017 139.265 164.904 171.840 1.00102.67 A N -ATOM 4868 CA VAL B1017 138.131 164.184 171.269 1.00102.67 A C -ATOM 4869 C VAL B1017 138.229 162.702 171.587 1.00102.67 A C -ATOM 4870 O VAL B1017 137.228 162.052 171.904 1.00102.67 A O -ATOM 4871 CB VAL B1017 138.051 164.433 169.754 1.00102.67 A C -ATOM 4872 CG1 VAL B1017 137.265 163.327 169.077 1.00102.67 A C -ATOM 4873 CG2 VAL B1017 137.417 165.782 169.482 1.00102.67 A C -ATOM 4874 N PHE B1018 139.434 162.143 171.501 1.00105.16 A N -ATOM 4875 CA PHE B1018 139.613 160.746 171.876 1.00105.16 A C -ATOM 4876 C PHE B1018 139.234 160.519 173.330 1.00105.16 A C -ATOM 4877 O PHE B1018 138.601 159.511 173.660 1.00105.16 A O -ATOM 4878 CB PHE B1018 141.055 160.316 171.633 1.00105.16 A C -ATOM 4879 CG PHE B1018 141.411 159.007 172.267 1.00105.16 A C -ATOM 4880 CD1 PHE B1018 141.963 158.961 173.533 1.00105.16 A C -ATOM 4881 CD2 PHE B1018 141.206 157.823 171.591 1.00105.16 A C -ATOM 4882 CE1 PHE B1018 142.295 157.759 174.112 1.00105.16 A C -ATOM 4883 CE2 PHE B1018 141.538 156.618 172.166 1.00105.16 A C -ATOM 4884 CZ PHE B1018 142.083 156.586 173.427 1.00105.16 A C -ATOM 4885 N SER B1019 139.609 161.446 174.212 1.00107.36 A N -ATOM 4886 CA SER B1019 139.351 161.249 175.633 1.00107.36 A C -ATOM 4887 C SER B1019 137.867 161.162 175.961 1.00107.36 A C -ATOM 4888 O SER B1019 137.511 160.628 177.014 1.00107.36 A O -ATOM 4889 CB SER B1019 139.982 162.378 176.438 1.00107.36 A C -ATOM 4890 OG SER B1019 141.349 162.523 176.105 1.00107.36 A O -ATOM 4891 N LEU B1020 136.997 161.669 175.096 1.00105.03 A N -ATOM 4892 CA LEU B1020 135.569 161.716 175.374 1.00105.03 A C -ATOM 4893 C LEU B1020 134.820 160.497 174.855 1.00105.03 A C -ATOM 4894 O LEU B1020 133.589 160.536 174.774 1.00105.03 A O -ATOM 4895 CB LEU B1020 134.958 162.984 174.776 1.00105.03 A C -ATOM 4896 CG LEU B1020 135.432 164.298 175.384 1.00105.03 A C -ATOM 4897 CD1 LEU B1020 134.788 165.472 174.680 1.00105.03 A C -ATOM 4898 CD2 LEU B1020 135.105 164.324 176.859 1.00105.03 A C -ATOM 4899 N SER B1021 135.524 159.426 174.501 1.00112.95 A N -ATOM 4900 CA SER B1021 134.857 158.236 173.989 1.00112.95 A C -ATOM 4901 C SER B1021 133.981 157.607 175.064 1.00112.95 A C -ATOM 4902 O SER B1021 134.311 157.629 176.251 1.00112.95 A O -ATOM 4903 CB SER B1021 135.884 157.223 173.494 1.00112.95 A C -ATOM 4904 OG SER B1021 136.664 157.769 172.449 1.00112.95 A O -ATOM 4905 N SER B1022 132.855 157.038 174.637 1.00117.43 A N -ATOM 4906 CA SER B1022 131.918 156.438 175.576 1.00117.43 A C -ATOM 4907 C SER B1022 132.453 155.170 176.222 1.00117.43 A C -ATOM 4908 O SER B1022 131.837 154.678 177.170 1.00117.43 A O -ATOM 4909 CB SER B1022 130.593 156.137 174.876 1.00117.43 A C -ATOM 4910 OG SER B1022 129.677 155.530 175.770 1.00117.43 A O -ATOM 4911 N GLU B1023 133.563 154.622 175.728 1.00121.71 A N -ATOM 4912 CA GLU B1023 134.151 153.450 176.367 1.00121.71 A C -ATOM 4913 C GLU B1023 134.621 153.772 177.778 1.00121.71 A C -ATOM 4914 O GLU B1023 134.532 152.930 178.675 1.00121.71 A O -ATOM 4915 CB GLU B1023 135.307 152.920 175.522 1.00121.71 A C -ATOM 4916 CG GLU B1023 134.893 152.034 174.355 1.00121.71 A C -ATOM 4917 CD GLU B1023 134.127 152.772 173.269 1.00121.71 A C -ATOM 4918 OE1 GLU B1023 133.973 154.008 173.358 1.00121.71 A O -ATOM 4919 OE2 GLU B1023 133.676 152.106 172.314 1.00121.71 A O1- -ATOM 4920 N PHE B1024 135.122 154.981 177.992 1.00118.54 A N -ATOM 4921 CA PHE B1024 135.609 155.406 179.293 1.00118.54 A C -ATOM 4922 C PHE B1024 134.582 156.229 180.056 1.00118.54 A C -ATOM 4923 O PHE B1024 134.935 156.872 181.046 1.00118.54 A O -ATOM 4924 CB PHE B1024 136.893 156.217 179.132 1.00118.54 A C -ATOM 4925 CG PHE B1024 137.825 155.678 178.092 1.00118.54 A C -ATOM 4926 CD1 PHE B1024 138.142 154.334 178.047 1.00118.54 A C -ATOM 4927 CD2 PHE B1024 138.380 156.522 177.152 1.00118.54 A C -ATOM 4928 CE1 PHE B1024 138.999 153.847 177.083 1.00118.54 A C -ATOM 4929 CE2 PHE B1024 139.234 156.040 176.191 1.00118.54 A C -ATOM 4930 CZ PHE B1024 139.544 154.703 176.155 1.00118.54 A C -ATOM 4931 N LYS B1025 133.322 156.218 179.619 1.00126.47 A N -ATOM 4932 CA LYS B1025 132.271 157.055 180.191 1.00126.47 A C -ATOM 4933 C LYS B1025 132.181 156.901 181.700 1.00126.47 A C -ATOM 4934 O LYS B1025 131.622 157.759 182.391 1.00126.47 A O -ATOM 4935 CB LYS B1025 130.920 156.708 179.567 1.00126.47 A C -ATOM 4936 CG LYS B1025 130.431 155.319 179.931 1.00126.47 A C -ATOM 4937 CD LYS B1025 129.183 154.939 179.158 1.00126.47 A C -ATOM 4938 CE LYS B1025 128.799 153.492 179.424 1.00126.47 A C -ATOM 4939 NZ LYS B1025 128.560 153.233 180.870 1.00126.47 A N1+ -ATOM 4940 N ASN B1026 132.729 155.809 182.217 1.00135.10 A N -ATOM 4941 CA ASN B1026 132.650 155.491 183.631 1.00135.10 A C -ATOM 4942 C ASN B1026 133.911 155.846 184.404 1.00135.10 A C -ATOM 4943 O ASN B1026 133.825 156.118 185.606 1.00135.10 A O -ATOM 4944 CB ASN B1026 132.347 154.000 183.799 1.00135.10 A C -ATOM 4945 CG ASN B1026 132.660 153.494 185.181 1.00135.10 A C -ATOM 4946 ND2 ASN B1026 131.637 153.391 186.017 1.00135.10 A N -ATOM 4947 OD1 ASN B1026 133.810 153.202 185.499 1.00135.10 A O -ATOM 4948 N ILE B1027 135.075 155.862 183.749 1.00131.42 A N -ATOM 4949 CA ILE B1027 136.330 156.037 184.469 1.00131.42 A C -ATOM 4950 C ILE B1027 136.340 157.379 185.185 1.00131.42 A C -ATOM 4951 O ILE B1027 135.763 158.367 184.714 1.00131.42 A O -ATOM 4952 CB ILE B1027 137.527 155.906 183.512 1.00131.42 A C -ATOM 4953 CG1 ILE B1027 138.817 155.737 184.303 1.00131.42 A C -ATOM 4954 CG2 ILE B1027 137.655 157.125 182.631 1.00131.42 A C -ATOM 4955 CD1 ILE B1027 138.808 154.539 185.200 1.00131.42 A C -ATOM 4956 N THR B1028 136.973 157.411 186.353 1.00131.72 A N -ATOM 4957 CA THR B1028 137.036 158.604 187.181 1.00131.72 A C -ATOM 4958 C THR B1028 138.488 158.888 187.538 1.00131.72 A C -ATOM 4959 O THR B1028 139.410 158.212 187.075 1.00131.72 A O -ATOM 4960 CB THR B1028 136.196 158.448 188.453 1.00131.72 A C -ATOM 4961 CG2 THR B1028 134.749 158.150 188.103 1.00131.72 A C -ATOM 4962 OG1 THR B1028 136.721 157.372 189.240 1.00131.72 A O -ATOM 4963 N VAL B1029 138.686 159.891 188.387 1.00135.27 A N -ATOM 4964 CA VAL B1029 140.013 160.322 188.806 1.00135.27 A C -ATOM 4965 C VAL B1029 140.100 160.100 190.312 1.00135.27 A C -ATOM 4966 O VAL B1029 139.415 160.767 191.095 1.00135.27 A O -ATOM 4967 CB VAL B1029 140.296 161.781 188.426 1.00135.27 A C -ATOM 4968 CG1 VAL B1029 140.473 161.894 186.934 1.00135.27 A C -ATOM 4969 CG2 VAL B1029 139.158 162.694 188.857 1.00135.27 A C -ATOM 4970 N ARG B1030 140.929 159.149 190.731 1.00144.08 A N -ATOM 4971 CA ARG B1030 141.049 158.886 192.156 1.00144.08 A C -ATOM 4972 C ARG B1030 141.888 159.965 192.823 1.00144.08 A C -ATOM 4973 O ARG B1030 142.913 160.401 192.290 1.00144.08 A O -ATOM 4974 CB ARG B1030 141.653 157.505 192.414 1.00144.08 A C -ATOM 4975 CG ARG B1030 140.806 156.327 191.932 1.00144.08 A C -ATOM 4976 CD ARG B1030 139.304 156.467 192.230 1.00144.08 A C -ATOM 4977 NE ARG B1030 139.001 156.936 193.578 1.00144.08 A N -ATOM 4978 CZ ARG B1030 138.326 158.047 193.845 1.00144.08 A C -ATOM 4979 NH1 ARG B1030 137.832 158.803 192.879 1.00144.08 A N1+ -ATOM 4980 NH2 ARG B1030 138.144 158.409 195.111 1.00144.08 A N -ATOM 4981 N GLU B1031 141.441 160.398 194.002 1.00148.04 A N -ATOM 4982 CA GLU B1031 142.083 161.524 194.667 1.00148.04 A C -ATOM 4983 C GLU B1031 143.497 161.177 195.113 1.00148.04 A C -ATOM 4984 O GLU B1031 144.390 162.031 195.083 1.00148.04 A O -ATOM 4985 CB GLU B1031 141.236 161.979 195.855 1.00148.04 A C -ATOM 4986 CG GLU B1031 141.876 163.076 196.688 1.00148.04 A C -ATOM 4987 CD GLU B1031 142.292 164.275 195.858 1.00148.04 A C -ATOM 4988 OE1 GLU B1031 141.551 164.647 194.923 1.00148.04 A O -ATOM 4989 OE2 GLU B1031 143.366 164.845 196.139 1.00148.04 A O1- -ATOM 4990 N GLU B1032 143.719 159.930 195.527 1.00147.15 A N -ATOM 4991 CA GLU B1032 145.028 159.553 196.050 1.00147.15 A C -ATOM 4992 C GLU B1032 146.114 159.694 194.990 1.00147.15 A C -ATOM 4993 O GLU B1032 147.268 160.001 195.311 1.00147.15 A O -ATOM 4994 CB GLU B1032 144.980 158.126 196.597 1.00147.15 A C -ATOM 4995 CG GLU B1032 144.077 157.965 197.814 1.00147.15 A C -ATOM 4996 CD GLU B1032 144.019 156.536 198.320 1.00147.15 A C -ATOM 4997 OE1 GLU B1032 144.447 155.624 197.583 1.00147.15 A O -ATOM 4998 OE2 GLU B1032 143.547 156.325 199.457 1.00147.15 A O1- -ATOM 4999 N GLU B1033 145.768 159.479 193.724 1.00145.68 A N -ATOM 5000 CA GLU B1033 146.720 159.575 192.625 1.00145.68 A C -ATOM 5001 C GLU B1033 146.665 160.916 191.905 1.00145.68 A C -ATOM 5002 O GLU B1033 147.371 161.104 190.901 1.00145.68 A O -ATOM 5003 CB GLU B1033 146.479 158.436 191.635 1.00145.68 A C -ATOM 5004 CG GLU B1033 146.638 157.061 192.257 1.00145.68 A C -ATOM 5005 CD GLU B1033 148.054 156.796 192.735 1.00145.68 A C -ATOM 5006 OE1 GLU B1033 149.007 157.291 192.096 1.00145.68 A O -ATOM 5007 OE2 GLU B1033 148.215 156.091 193.753 1.00145.68 A O1- -ATOM 5008 N LYS B1034 145.842 161.845 192.393 1.00142.55 A N -ATOM 5009 CA LYS B1034 145.772 163.167 191.784 1.00142.55 A C -ATOM 5010 C LYS B1034 147.116 163.875 191.856 1.00142.55 A C -ATOM 5011 O LYS B1034 147.538 164.519 190.890 1.00142.55 A O -ATOM 5012 CB LYS B1034 144.692 164.002 192.465 1.00142.55 A C -ATOM 5013 CG LYS B1034 144.687 165.450 192.025 1.00142.55 A C -ATOM 5014 CD LYS B1034 143.492 166.194 192.586 1.00142.55 A C -ATOM 5015 CE LYS B1034 143.428 167.608 192.037 1.00142.55 A C -ATOM 5016 NZ LYS B1034 142.178 168.308 192.439 1.00142.55 A N1+ -ATOM 5017 N LEU B1035 147.801 163.768 192.997 1.00140.56 A N -ATOM 5018 CA LEU B1035 149.130 164.356 193.109 1.00140.56 A C -ATOM 5019 C LEU B1035 150.073 163.767 192.073 1.00140.56 A C -ATOM 5020 O LEU B1035 150.848 164.495 191.443 1.00140.56 A O -ATOM 5021 CB LEU B1035 149.686 164.144 194.519 1.00140.56 A C -ATOM 5022 CG LEU B1035 151.099 164.655 194.824 1.00140.56 A C -ATOM 5023 CD1 LEU B1035 151.188 165.096 196.273 1.00140.56 A C -ATOM 5024 CD2 LEU B1035 152.162 163.602 194.545 1.00140.56 A C -ATOM 5025 N GLU B1036 150.029 162.448 191.891 1.00139.58 A N -ATOM 5026 CA GLU B1036 150.945 161.808 190.956 1.00139.58 A C -ATOM 5027 C GLU B1036 150.689 162.264 189.528 1.00139.58 A C -ATOM 5028 O GLU B1036 151.633 162.449 188.751 1.00139.58 A O -ATOM 5029 CB GLU B1036 150.838 160.288 191.066 1.00139.58 A C -ATOM 5030 CG GLU B1036 151.555 159.520 189.958 1.00139.58 A C -ATOM 5031 CD GLU B1036 153.075 159.586 190.055 1.00139.58 A C -ATOM 5032 OE1 GLU B1036 153.610 160.503 190.715 1.00139.58 A O -ATOM 5033 OE2 GLU B1036 153.740 158.705 189.472 1.00139.58 A O1- -ATOM 5034 N LEU B1037 149.419 162.448 189.162 1.00133.95 A N -ATOM 5035 CA LEU B1037 149.117 162.861 187.792 1.00133.95 A C -ATOM 5036 C LEU B1037 149.767 164.198 187.446 1.00133.95 A C -ATOM 5037 O LEU B1037 150.136 164.436 186.288 1.00133.95 A O -ATOM 5038 CB LEU B1037 147.608 162.928 187.579 1.00133.95 A C -ATOM 5039 CG LEU B1037 146.958 161.589 187.248 1.00133.95 A C -ATOM 5040 CD1 LEU B1037 145.509 161.782 186.843 1.00133.95 A C -ATOM 5041 CD2 LEU B1037 147.735 160.906 186.141 1.00133.95 A C -ATOM 5042 N GLN B1038 149.920 165.082 188.435 1.00137.67 A N -ATOM 5043 CA GLN B1038 150.427 166.423 188.156 1.00137.67 A C -ATOM 5044 C GLN B1038 151.849 166.390 187.610 1.00137.67 A C -ATOM 5045 O GLN B1038 152.167 167.104 186.652 1.00137.67 A O -ATOM 5046 CB GLN B1038 150.360 167.282 189.417 1.00137.67 A C -ATOM 5047 CG GLN B1038 148.949 167.633 189.840 1.00137.67 A C -ATOM 5048 CD GLN B1038 148.220 168.456 188.799 1.00137.67 A C -ATOM 5049 NE2 GLN B1038 148.940 169.364 188.150 1.00137.67 A N -ATOM 5050 OE1 GLN B1038 147.021 168.284 188.585 1.00137.67 A O -ATOM 5051 N LYS B1039 152.722 165.574 188.202 1.00137.43 A N -ATOM 5052 CA LYS B1039 154.096 165.521 187.716 1.00137.43 A C -ATOM 5053 C LYS B1039 154.159 164.895 186.330 1.00137.43 A C -ATOM 5054 O LYS B1039 155.038 165.229 185.527 1.00137.43 A O -ATOM 5055 CB LYS B1039 154.984 164.759 188.699 1.00137.43 A C -ATOM 5056 CG LYS B1039 154.852 163.254 188.644 1.00137.43 A C -ATOM 5057 CD LYS B1039 155.799 162.601 189.626 1.00137.43 A C -ATOM 5058 CE LYS B1039 155.522 163.078 191.039 1.00137.43 A C -ATOM 5059 NZ LYS B1039 154.099 162.859 191.423 1.00137.43 A N1+ -ATOM 5060 N LEU B1040 153.232 163.984 186.030 1.00132.53 A N -ATOM 5061 CA LEU B1040 153.154 163.425 184.686 1.00132.53 A C -ATOM 5062 C LEU B1040 152.740 164.486 183.678 1.00132.53 A C -ATOM 5063 O LEU B1040 153.226 164.496 182.540 1.00132.53 A O -ATOM 5064 CB LEU B1040 152.174 162.254 184.661 1.00132.53 A C -ATOM 5065 CG LEU B1040 152.762 160.856 184.834 1.00132.53 A C -ATOM 5066 CD1 LEU B1040 153.541 160.482 183.597 1.00132.53 A C -ATOM 5067 CD2 LEU B1040 153.654 160.782 186.061 1.00132.53 A C -ATOM 5068 N LEU B1041 151.841 165.385 184.077 1.00130.97 A N -ATOM 5069 CA LEU B1041 151.315 166.396 183.167 1.00130.97 A C -ATOM 5070 C LEU B1041 152.410 167.280 182.579 1.00130.97 A C -ATOM 5071 O LEU B1041 152.481 167.448 181.359 1.00130.97 A O -ATOM 5072 CB LEU B1041 150.279 167.266 183.879 1.00130.97 A C -ATOM 5073 CG LEU B1041 149.836 168.529 183.137 1.00130.97 A C -ATOM 5074 CD1 LEU B1041 149.311 168.207 181.747 1.00130.97 A C -ATOM 5075 CD2 LEU B1041 148.781 169.260 183.942 1.00130.97 A C -ATOM 5076 N GLU B1042 153.271 167.845 183.423 1.00131.80 A N -ATOM 5077 CA GLU B1042 154.276 168.769 182.912 1.00131.80 A C -ATOM 5078 C GLU B1042 155.353 168.071 182.095 1.00131.80 A C -ATOM 5079 O GLU B1042 156.198 168.752 181.506 1.00131.80 A O -ATOM 5080 CB GLU B1042 154.908 169.551 184.064 1.00131.80 A C -ATOM 5081 CG GLU B1042 155.533 168.690 185.140 1.00131.80 A C -ATOM 5082 CD GLU B1042 156.972 168.331 184.837 1.00131.80 A C -ATOM 5083 OE1 GLU B1042 157.577 168.978 183.957 1.00131.80 A O -ATOM 5084 OE2 GLU B1042 157.499 167.402 185.481 1.00131.80 A O1- -ATOM 5085 N ARG B1043 155.351 166.740 182.049 1.00126.70 A N -ATOM 5086 CA ARG B1043 156.338 165.997 181.279 1.00126.70 A C -ATOM 5087 C ARG B1043 155.847 165.568 179.903 1.00126.70 A C -ATOM 5088 O ARG B1043 156.672 165.355 179.010 1.00126.70 A O -ATOM 5089 CB ARG B1043 156.790 164.761 182.062 1.00126.70 A C -ATOM 5090 CG ARG B1043 157.682 165.092 183.243 1.00126.70 A C -ATOM 5091 CD ARG B1043 157.747 163.949 184.238 1.00126.70 A C -ATOM 5092 NE ARG B1043 158.291 162.729 183.656 1.00126.70 A N -ATOM 5093 CZ ARG B1043 158.463 161.599 184.326 1.00126.70 A C -ATOM 5094 NH1 ARG B1043 158.148 161.501 185.607 1.00126.70 A N1+ -ATOM 5095 NH2 ARG B1043 158.963 160.541 183.696 1.00126.70 A N -ATOM 5096 N VAL B1044 154.541 165.432 179.699 1.00116.18 A N -ATOM 5097 CA VAL B1044 154.025 165.000 178.402 1.00116.18 A C -ATOM 5098 C VAL B1044 154.123 166.152 177.410 1.00116.18 A C -ATOM 5099 O VAL B1044 153.975 167.321 177.797 1.00116.18 A O -ATOM 5100 CB VAL B1044 152.585 164.480 178.516 1.00116.18 A C -ATOM 5101 CG1 VAL B1044 152.528 163.326 179.489 1.00116.18 A C -ATOM 5102 CG2 VAL B1044 151.650 165.589 178.943 1.00116.18 A C -ATOM 5103 N PRO B1045 154.382 165.880 176.136 1.00111.08 A N -ATOM 5104 CA PRO B1045 154.639 166.968 175.185 1.00111.08 A C -ATOM 5105 C PRO B1045 153.411 167.789 174.845 1.00111.08 A C -ATOM 5106 O PRO B1045 153.451 169.022 174.879 1.00111.08 A O -ATOM 5107 CB PRO B1045 155.160 166.233 173.944 1.00111.08 A C -ATOM 5108 CG PRO B1045 155.543 164.876 174.419 1.00111.08 A C -ATOM 5109 CD PRO B1045 154.610 164.560 175.533 1.00111.08 A C -ATOM 5110 N ILE B1046 152.315 167.119 174.511 1.00111.59 A N -ATOM 5111 CA ILE B1046 151.125 167.806 174.019 1.00111.59 A C -ATOM 5112 C ILE B1046 150.404 168.465 175.186 1.00111.59 A C -ATOM 5113 O ILE B1046 150.012 167.775 176.136 1.00111.59 A O -ATOM 5114 CB ILE B1046 150.189 166.843 173.279 1.00111.59 A C -ATOM 5115 CG1 ILE B1046 150.902 166.228 172.078 1.00111.59 A C -ATOM 5116 CG2 ILE B1046 148.937 167.570 172.848 1.00111.59 A C -ATOM 5117 CD1 ILE B1046 151.432 167.244 171.103 1.00111.59 A C -ATOM 5118 N PRO B1047 150.210 169.781 175.163 1.00115.26 A N -ATOM 5119 CA PRO B1047 149.456 170.428 176.240 1.00115.26 A C -ATOM 5120 C PRO B1047 148.022 169.930 176.266 1.00115.26 A C -ATOM 5121 O PRO B1047 147.429 169.630 175.229 1.00115.26 A O -ATOM 5122 CB PRO B1047 149.528 171.916 175.884 1.00115.26 A C -ATOM 5123 CG PRO B1047 150.683 172.035 174.953 1.00115.26 A C -ATOM 5124 CD PRO B1047 150.714 170.754 174.184 1.00115.26 A C -ATOM 5125 N VAL B1048 147.468 169.839 177.470 1.00121.76 A N -ATOM 5126 CA VAL B1048 146.101 169.367 177.639 1.00121.76 A C -ATOM 5127 C VAL B1048 145.237 170.509 178.148 1.00121.76 A C -ATOM 5128 O VAL B1048 145.115 170.718 179.360 1.00121.76 A O -ATOM 5129 CB VAL B1048 146.045 168.166 178.596 1.00121.76 A C -ATOM 5130 CG1 VAL B1048 144.690 167.496 178.516 1.00121.76 A C -ATOM 5131 CG2 VAL B1048 147.150 167.184 178.270 1.00121.76 A C -ATOM 5132 N LYS B1049 144.630 171.250 177.232 1.00134.03 A N -ATOM 5133 CA LYS B1049 143.737 172.333 177.606 1.00134.03 A C -ATOM 5134 C LYS B1049 142.335 171.792 177.862 1.00134.03 A C -ATOM 5135 O LYS B1049 142.047 170.612 177.650 1.00134.03 A O -ATOM 5136 CB LYS B1049 143.703 173.409 176.522 1.00134.03 A C -ATOM 5137 CG LYS B1049 143.199 172.922 175.174 1.00134.03 A C -ATOM 5138 CD LYS B1049 142.892 174.089 174.248 1.00134.03 A C -ATOM 5139 CE LYS B1049 144.056 175.064 174.175 1.00134.03 A C -ATOM 5140 NZ LYS B1049 145.302 174.410 173.693 1.00134.03 A N1+ -ATOM 5141 N GLU B1050 141.454 172.683 178.318 1.00146.46 A N -ATOM 5142 CA GLU B1050 140.080 172.322 178.668 1.00146.46 A C -ATOM 5143 C GLU B1050 140.073 171.153 179.648 1.00146.46 A C -ATOM 5144 O GLU B1050 139.296 170.205 179.519 1.00146.46 A O -ATOM 5145 CB GLU B1050 139.259 172.001 177.416 1.00146.46 A C -ATOM 5146 CG GLU B1050 137.759 172.239 177.558 1.00146.46 A C -ATOM 5147 CD GLU B1050 137.381 173.701 177.407 1.00146.46 A C -ATOM 5148 OE1 GLU B1050 138.251 174.505 177.011 1.00146.46 A O -ATOM 5149 OE2 GLU B1050 136.212 174.047 177.681 1.00146.46 A O1- -ATOM 5150 N SER B1051 140.966 171.217 180.632 1.00137.03 A N -ATOM 5151 CA SER B1051 141.207 170.082 181.512 1.00137.03 A C -ATOM 5152 C SER B1051 141.567 170.584 182.899 1.00137.03 A C -ATOM 5153 O SER B1051 142.552 171.309 183.062 1.00137.03 A O -ATOM 5154 CB SER B1051 142.318 169.203 180.948 1.00137.03 A C -ATOM 5155 OG SER B1051 141.978 168.753 179.649 1.00137.03 A O -ATOM 5156 N ILE B1052 140.770 170.194 183.889 1.00137.67 A N -ATOM 5157 CA ILE B1052 140.978 170.590 185.277 1.00137.67 A C -ATOM 5158 C ILE B1052 141.120 169.316 186.106 1.00137.67 A C -ATOM 5159 O ILE B1052 140.687 169.252 187.263 1.00137.67 A O -ATOM 5160 CB ILE B1052 139.833 171.505 185.763 1.00137.67 A C -ATOM 5161 CG1 ILE B1052 140.177 172.179 187.097 1.00137.67 A C -ATOM 5162 CG2 ILE B1052 138.500 170.755 185.812 1.00137.67 A C -ATOM 5163 CD1 ILE B1052 139.093 173.100 187.608 1.00137.67 A C -ATOM 5164 N GLU B1053 141.731 168.292 185.504 1.00132.73 A N -ATOM 5165 CA GLU B1053 141.824 166.946 186.076 1.00132.73 A C -ATOM 5166 C GLU B1053 140.458 166.265 186.106 1.00132.73 A C -ATOM 5167 O GLU B1053 140.079 165.638 187.095 1.00132.73 A O -ATOM 5168 CB GLU B1053 142.467 166.948 187.465 1.00132.73 A C -ATOM 5169 CG GLU B1053 143.978 166.882 187.428 1.00132.73 A C -ATOM 5170 CD GLU B1053 144.595 168.044 186.681 1.00132.73 A C -ATOM 5171 OE1 GLU B1053 144.065 169.170 186.782 1.00132.73 A O -ATOM 5172 OE2 GLU B1053 145.611 167.830 185.988 1.00132.73 A O1- -ATOM 5173 N GLU B1054 139.715 166.404 185.016 1.00130.94 A N -ATOM 5174 CA GLU B1054 138.512 165.625 184.780 1.00130.94 A C -ATOM 5175 C GLU B1054 138.898 164.270 184.201 1.00130.94 A C -ATOM 5176 O GLU B1054 140.063 164.032 183.881 1.00130.94 A O -ATOM 5177 CB GLU B1054 137.585 166.391 183.841 1.00130.94 A C -ATOM 5178 CG GLU B1054 137.093 167.707 184.401 1.00130.94 A C -ATOM 5179 CD GLU B1054 136.259 167.532 185.652 1.00130.94 A C -ATOM 5180 OE1 GLU B1054 135.679 166.442 185.842 1.00130.94 A O -ATOM 5181 OE2 GLU B1054 136.183 168.490 186.447 1.00130.94 A O1- -ATOM 5182 N PRO B1055 137.942 163.345 184.066 1.00125.82 A N -ATOM 5183 CA PRO B1055 138.274 162.055 183.439 1.00125.82 A C -ATOM 5184 C PRO B1055 138.912 162.197 182.071 1.00125.82 A C -ATOM 5185 O PRO B1055 139.824 161.431 181.731 1.00125.82 A O -ATOM 5186 CB PRO B1055 136.913 161.358 183.363 1.00125.82 A C -ATOM 5187 CG PRO B1055 136.183 161.880 184.535 1.00125.82 A C -ATOM 5188 CD PRO B1055 136.605 163.314 184.688 1.00125.82 A C -ATOM 5189 N SER B1056 138.468 163.172 181.280 1.00118.73 A N -ATOM 5190 CA SER B1056 139.108 163.420 179.995 1.00118.73 A C -ATOM 5191 C SER B1056 140.574 163.783 180.178 1.00118.73 A C -ATOM 5192 O SER B1056 141.438 163.298 179.439 1.00118.73 A O -ATOM 5193 CB SER B1056 138.372 164.529 179.250 1.00118.73 A C -ATOM 5194 OG SER B1056 139.092 164.919 178.097 1.00118.73 A O -ATOM 5195 N ALA B1057 140.873 164.630 181.164 1.00118.53 A N -ATOM 5196 CA ALA B1057 142.260 164.998 181.426 1.00118.53 A C -ATOM 5197 C ALA B1057 143.084 163.786 181.828 1.00118.53 A C -ATOM 5198 O ALA B1057 144.222 163.619 181.372 1.00118.53 A O -ATOM 5199 CB ALA B1057 142.323 166.061 182.517 1.00118.53 A C -ATOM 5200 N LYS B1058 142.531 162.937 182.693 1.00118.06 A N -ATOM 5201 CA LYS B1058 143.261 161.750 183.116 1.00118.06 A C -ATOM 5202 C LYS B1058 143.556 160.844 181.935 1.00118.06 A C -ATOM 5203 O LYS B1058 144.684 160.363 181.781 1.00118.06 A O -ATOM 5204 CB LYS B1058 142.466 160.996 184.177 1.00118.06 A C -ATOM 5205 CG LYS B1058 143.076 159.676 184.590 1.00118.06 A C -ATOM 5206 CD LYS B1058 142.239 159.020 185.668 1.00118.06 A C -ATOM 5207 CE LYS B1058 142.894 157.753 186.175 1.00118.06 A C -ATOM 5208 NZ LYS B1058 142.127 157.150 187.298 1.00118.06 A N1+ -ATOM 5209 N ILE B1059 142.563 160.615 181.078 1.00112.64 A N -ATOM 5210 CA ILE B1059 142.776 159.744 179.929 1.00112.64 A C -ATOM 5211 C ILE B1059 143.827 160.336 179.002 1.00112.64 A C -ATOM 5212 O ILE B1059 144.702 159.627 178.493 1.00112.64 A O -ATOM 5213 CB ILE B1059 141.454 159.495 179.189 1.00112.64 A C -ATOM 5214 CG1 ILE B1059 140.454 158.812 180.116 1.00112.64 A C -ATOM 5215 CG2 ILE B1059 141.701 158.656 177.962 1.00112.64 A C -ATOM 5216 CD1 ILE B1059 141.007 157.597 180.814 1.00112.64 A C -ATOM 5217 N ASN B1060 143.755 161.646 178.768 1.00108.87 A N -ATOM 5218 CA ASN B1060 144.697 162.282 177.855 1.00108.87 A C -ATOM 5219 C ASN B1060 146.123 162.185 178.380 1.00108.87 A C -ATOM 5220 O ASN B1060 147.041 161.796 177.646 1.00108.87 A O -ATOM 5221 CB ASN B1060 144.295 163.737 177.637 1.00108.87 A C -ATOM 5222 CG ASN B1060 144.747 164.265 176.307 1.00108.87 A C -ATOM 5223 ND2 ASN B1060 143.918 165.095 175.688 1.00108.87 A N -ATOM 5224 OD1 ASN B1060 145.825 163.926 175.829 1.00108.87 A O -ATOM 5225 N VAL B1061 146.332 162.522 179.653 1.00110.34 A N -ATOM 5226 CA VAL B1061 147.689 162.459 180.179 1.00110.34 A C -ATOM 5227 C VAL B1061 148.170 161.021 180.244 1.00110.34 A C -ATOM 5228 O VAL B1061 149.354 160.750 180.027 1.00110.34 A O -ATOM 5229 CB VAL B1061 147.792 163.152 181.547 1.00110.34 A C -ATOM 5230 CG1 VAL B1061 147.369 164.598 181.431 1.00110.34 A C -ATOM 5231 CG2 VAL B1061 146.957 162.433 182.574 1.00110.34 A C -ATOM 5232 N LEU B1062 147.277 160.073 180.528 1.00111.45 A N -ATOM 5233 CA LEU B1062 147.680 158.675 180.574 1.00111.45 A C -ATOM 5234 C LEU B1062 148.132 158.187 179.204 1.00111.45 A C -ATOM 5235 O LEU B1062 149.167 157.520 179.083 1.00111.45 A O -ATOM 5236 CB LEU B1062 146.521 157.837 181.100 1.00111.45 A C -ATOM 5237 CG LEU B1062 146.749 156.386 181.489 1.00111.45 A C -ATOM 5238 CD1 LEU B1062 147.900 156.295 182.455 1.00111.45 A C -ATOM 5239 CD2 LEU B1062 145.482 155.866 182.127 1.00111.45 A C -ATOM 5240 N LEU B1063 147.377 158.524 178.158 1.00104.42 A N -ATOM 5241 CA LEU B1063 147.767 158.115 176.815 1.00104.42 A C -ATOM 5242 C LEU B1063 149.078 158.765 176.403 1.00104.42 A C -ATOM 5243 O LEU B1063 149.935 158.117 175.791 1.00104.42 A O -ATOM 5244 CB LEU B1063 146.670 158.461 175.817 1.00104.42 A C -ATOM 5245 CG LEU B1063 146.846 157.827 174.443 1.00104.42 A C -ATOM 5246 CD1 LEU B1063 146.583 156.346 174.548 1.00104.42 A C -ATOM 5247 CD2 LEU B1063 145.909 158.461 173.444 1.00104.42 A C -ATOM 5248 N GLN B1064 149.252 160.049 176.720 1.00108.21 A N -ATOM 5249 CA GLN B1064 150.506 160.708 176.379 1.00108.21 A C -ATOM 5250 C GLN B1064 151.679 160.071 177.111 1.00108.21 A C -ATOM 5251 O GLN B1064 152.756 159.890 176.532 1.00108.21 A O -ATOM 5252 CB GLN B1064 150.427 162.199 176.686 1.00108.21 A C -ATOM 5253 CG GLN B1064 149.489 162.965 175.787 1.00108.21 A C -ATOM 5254 CD GLN B1064 149.756 164.449 175.817 1.00108.21 A C -ATOM 5255 NE2 GLN B1064 148.694 165.241 175.852 1.00108.21 A N -ATOM 5256 OE1 GLN B1064 150.906 164.883 175.814 1.00108.21 A O -ATOM 5257 N ALA B1065 151.493 159.722 178.384 1.00108.74 A N -ATOM 5258 CA ALA B1065 152.562 159.061 179.120 1.00108.74 A C -ATOM 5259 C ALA B1065 152.901 157.716 178.499 1.00108.74 A C -ATOM 5260 O ALA B1065 154.077 157.351 178.396 1.00108.74 A O -ATOM 5261 CB ALA B1065 152.170 158.895 180.584 1.00108.74 A C -ATOM 5262 N PHE B1066 151.886 156.960 178.084 1.00106.98 A N -ATOM 5263 CA PHE B1066 152.159 155.686 177.428 1.00106.98 A C -ATOM 5264 C PHE B1066 152.942 155.885 176.142 1.00106.98 A C -ATOM 5265 O PHE B1066 153.874 155.128 175.852 1.00106.98 A O -ATOM 5266 CB PHE B1066 150.862 154.948 177.134 1.00106.98 A C -ATOM 5267 CG PHE B1066 151.038 153.778 176.223 1.00106.98 A C -ATOM 5268 CD1 PHE B1066 151.627 152.617 176.678 1.00106.98 A C -ATOM 5269 CD2 PHE B1066 150.614 153.837 174.912 1.00106.98 A C -ATOM 5270 CE1 PHE B1066 151.789 151.536 175.843 1.00106.98 A C -ATOM 5271 CE2 PHE B1066 150.775 152.759 174.073 1.00106.98 A C -ATOM 5272 CZ PHE B1066 151.363 151.607 174.540 1.00106.98 A C -ATOM 5273 N ILE B1067 152.569 156.889 175.350 1.00106.78 A N -ATOM 5274 CA ILE B1067 153.290 157.146 174.108 1.00106.78 A C -ATOM 5275 C ILE B1067 154.735 157.518 174.403 1.00106.78 A C -ATOM 5276 O ILE B1067 155.659 157.070 173.716 1.00106.78 A O -ATOM 5277 CB ILE B1067 152.583 158.239 173.293 1.00106.78 A C -ATOM 5278 CG1 ILE B1067 151.202 157.773 172.857 1.00106.78 A C -ATOM 5279 CG2 ILE B1067 153.387 158.576 172.071 1.00106.78 A C -ATOM 5280 CD1 ILE B1067 150.391 158.861 172.208 1.00106.78 A C -ATOM 5281 N SER B1068 154.956 158.331 175.432 1.00105.77 A N -ATOM 5282 CA SER B1068 156.302 158.753 175.792 1.00105.77 A C -ATOM 5283 C SER B1068 157.034 157.734 176.651 1.00105.77 A C -ATOM 5284 O SER B1068 158.186 157.980 177.020 1.00105.77 A O -ATOM 5285 CB SER B1068 156.250 160.095 176.520 1.00105.77 A C -ATOM 5286 OG SER B1068 155.664 161.086 175.698 1.00105.77 A O -ATOM 5287 N GLN B1069 156.392 156.616 176.986 1.00108.67 A N -ATOM 5288 CA GLN B1069 157.016 155.538 177.753 1.00108.67 A C -ATOM 5289 C GLN B1069 157.513 156.022 179.112 1.00108.67 A C -ATOM 5290 O GLN B1069 158.588 155.638 179.570 1.00108.67 A O -ATOM 5291 CB GLN B1069 158.154 154.888 176.967 1.00108.67 A C -ATOM 5292 CG GLN B1069 157.768 154.463 175.571 1.00108.67 A C -ATOM 5293 CD GLN B1069 158.720 153.441 174.997 1.00108.67 A C -ATOM 5294 NE2 GLN B1069 158.925 153.492 173.687 1.00108.67 A N -ATOM 5295 OE1 GLN B1069 159.270 152.615 175.722 1.00108.67 A O -ATOM 5296 N LEU B1070 156.730 156.875 179.762 1.00115.94 A N -ATOM 5297 CA LEU B1070 157.077 157.332 181.099 1.00115.94 A C -ATOM 5298 C LEU B1070 156.739 156.261 182.126 1.00115.94 A C -ATOM 5299 O LEU B1070 155.723 155.570 182.012 1.00115.94 A O -ATOM 5300 CB LEU B1070 156.342 158.628 181.430 1.00115.94 A C -ATOM 5301 CG LEU B1070 156.642 159.796 180.494 1.00115.94 A C -ATOM 5302 CD1 LEU B1070 155.848 161.021 180.886 1.00115.94 A C -ATOM 5303 CD2 LEU B1070 158.122 160.101 180.507 1.00115.94 A C -ATOM 5304 N LYS B1071 157.601 156.119 183.127 1.00128.97 A N -ATOM 5305 CA LYS B1071 157.375 155.156 184.193 1.00128.97 A C -ATOM 5306 C LYS B1071 156.454 155.745 185.252 1.00128.97 A C -ATOM 5307 O LYS B1071 156.499 156.944 185.538 1.00128.97 A O -ATOM 5308 CB LYS B1071 158.699 154.745 184.831 1.00128.97 A C -ATOM 5309 CG LYS B1071 158.594 153.555 185.766 1.00128.97 A C -ATOM 5310 CD LYS B1071 159.801 153.476 186.687 1.00128.97 A C -ATOM 5311 CE LYS B1071 161.101 153.609 185.910 1.00128.97 A C -ATOM 5312 NZ LYS B1071 161.230 152.574 184.848 1.00128.97 A N1+ -ATOM 5313 N LEU B1072 155.620 154.894 185.840 1.00135.71 A N -ATOM 5314 CA LEU B1072 154.660 155.311 186.849 1.00135.71 A C -ATOM 5315 C LEU B1072 154.813 154.440 188.088 1.00135.71 A C -ATOM 5316 O LEU B1072 155.083 153.240 187.986 1.00135.71 A O -ATOM 5317 CB LEU B1072 153.245 155.219 186.308 1.00135.71 A C -ATOM 5318 CG LEU B1072 153.057 155.750 184.894 1.00135.71 A C -ATOM 5319 CD1 LEU B1072 151.917 155.026 184.225 1.00135.71 A C -ATOM 5320 CD2 LEU B1072 152.763 157.219 184.937 1.00135.71 A C -ATOM 5321 N GLU B1073 154.648 155.050 189.259 1.00147.02 A N -ATOM 5322 CA GLU B1073 154.909 154.377 190.527 1.00147.02 A C -ATOM 5323 C GLU B1073 153.655 153.830 191.196 1.00147.02 A C -ATOM 5324 O GLU B1073 153.769 153.183 192.242 1.00147.02 A O -ATOM 5325 CB GLU B1073 155.621 155.335 191.490 1.00147.02 A C -ATOM 5326 CG GLU B1073 154.917 156.675 191.686 1.00147.02 A C -ATOM 5327 CD GLU B1073 153.679 156.576 192.559 1.00147.02 A C -ATOM 5328 OE1 GLU B1073 153.723 155.849 193.573 1.00147.02 A O -ATOM 5329 OE2 GLU B1073 152.658 157.212 192.221 1.00147.02 A O1- -ATOM 5330 N GLY B1074 152.476 154.072 190.638 1.00146.85 A N -ATOM 5331 CA GLY B1074 151.221 153.751 191.295 1.00146.85 A C -ATOM 5332 C GLY B1074 150.598 152.492 190.700 1.00146.85 A C -ATOM 5333 O GLY B1074 150.549 152.335 189.481 1.00146.85 A O -ATOM 5334 N PHE B1075 150.130 151.613 191.586 1.00152.01 A N -ATOM 5335 CA PHE B1075 149.487 150.386 191.124 1.00152.01 A C -ATOM 5336 C PHE B1075 148.190 150.686 190.387 1.00152.01 A C -ATOM 5337 O PHE B1075 147.970 150.188 189.276 1.00152.01 A O -ATOM 5338 CB PHE B1075 149.219 149.450 192.302 1.00152.01 A C -ATOM 5339 CG PHE B1075 148.411 148.231 191.940 1.00152.01 A C -ATOM 5340 CD1 PHE B1075 147.024 148.258 191.979 1.00152.01 A C -ATOM 5341 CD2 PHE B1075 149.039 147.055 191.571 1.00152.01 A C -ATOM 5342 CE1 PHE B1075 146.284 147.140 191.649 1.00152.01 A C -ATOM 5343 CE2 PHE B1075 148.302 145.932 191.243 1.00152.01 A C -ATOM 5344 CZ PHE B1075 146.924 145.976 191.282 1.00152.01 A C -ATOM 5345 N ALA B1076 147.317 151.493 190.995 1.00140.57 A N -ATOM 5346 CA ALA B1076 145.989 151.712 190.430 1.00140.57 A C -ATOM 5347 C ALA B1076 146.077 152.217 189.000 1.00140.57 A C -ATOM 5348 O ALA B1076 145.448 151.654 188.093 1.00140.57 A O -ATOM 5349 CB ALA B1076 145.207 152.699 191.295 1.00140.57 A C -ATOM 5350 N LEU B1077 146.898 153.245 188.775 1.00135.50 A N -ATOM 5351 CA LEU B1077 147.058 153.794 187.435 1.00135.50 A C -ATOM 5352 C LEU B1077 147.373 152.700 186.430 1.00135.50 A C -ATOM 5353 O LEU B1077 146.816 152.689 185.326 1.00135.50 A O -ATOM 5354 CB LEU B1077 148.159 154.853 187.431 1.00135.50 A C -ATOM 5355 CG LEU B1077 147.781 156.304 187.725 1.00135.50 A C -ATOM 5356 CD1 LEU B1077 146.639 156.389 188.716 1.00135.50 A C -ATOM 5357 CD2 LEU B1077 148.988 157.061 188.254 1.00135.50 A C -ATOM 5358 N MET B1078 148.229 151.746 186.816 1.00138.09 A N -ATOM 5359 CA MET B1078 148.559 150.634 185.930 1.00138.09 A C -ATOM 5360 C MET B1078 147.313 150.072 185.274 1.00138.09 A C -ATOM 5361 O MET B1078 147.214 150.046 184.041 1.00138.09 A O -ATOM 5362 CB MET B1078 149.279 149.528 186.699 1.00138.09 A C -ATOM 5363 CG MET B1078 150.607 149.924 187.306 1.00138.09 A C -ATOM 5364 SD MET B1078 151.757 150.643 186.129 1.00138.09 A S -ATOM 5365 CE MET B1078 151.465 152.373 186.442 1.00138.09 A C -ATOM 5366 N ALA B1079 146.325 149.670 186.079 1.00138.24 A N -ATOM 5367 CA ALA B1079 145.118 149.105 185.493 1.00138.24 A C -ATOM 5368 C ALA B1079 144.524 150.065 184.479 1.00138.24 A C -ATOM 5369 O ALA B1079 144.416 149.731 183.291 1.00138.24 A O -ATOM 5370 CB ALA B1079 144.106 148.772 186.586 1.00138.24 A C -ATOM 5371 N ASP B1080 144.246 151.301 184.902 1.00137.19 A N -ATOM 5372 CA ASP B1080 143.748 152.295 183.961 1.00137.19 A C -ATOM 5373 C ASP B1080 144.693 152.425 182.779 1.00137.19 A C -ATOM 5374 O ASP B1080 144.261 152.361 181.621 1.00137.19 A O -ATOM 5375 CB ASP B1080 143.567 153.642 184.661 1.00137.19 A C -ATOM 5376 CG ASP B1080 142.424 153.631 185.658 1.00137.19 A C -ATOM 5377 OD1 ASP B1080 141.705 152.614 185.731 1.00137.19 A O -ATOM 5378 OD2 ASP B1080 142.244 154.641 186.370 1.00137.19 A O1- -ATOM 5379 N MET B1081 145.996 152.524 183.055 1.00128.82 A N -ATOM 5380 CA MET B1081 146.974 152.661 181.983 1.00128.82 A C -ATOM 5381 C MET B1081 146.812 151.560 180.951 1.00128.82 A C -ATOM 5382 O MET B1081 146.811 151.823 179.745 1.00128.82 A O -ATOM 5383 CB MET B1081 148.390 152.649 182.553 1.00128.82 A C -ATOM 5384 CG MET B1081 149.448 152.294 181.526 1.00128.82 A C -ATOM 5385 SD MET B1081 149.590 153.509 180.209 1.00128.82 A S -ATOM 5386 CE MET B1081 151.022 154.417 180.773 1.00128.82 A C -ATOM 5387 N VAL B1082 146.653 150.317 181.400 1.00128.81 A N -ATOM 5388 CA VAL B1082 146.508 149.254 180.417 1.00128.81 A C -ATOM 5389 C VAL B1082 145.207 149.424 179.652 1.00128.81 A C -ATOM 5390 O VAL B1082 145.190 149.391 178.414 1.00128.81 A O -ATOM 5391 CB VAL B1082 146.606 147.877 181.089 1.00128.81 A C -ATOM 5392 CG1 VAL B1082 146.647 146.795 180.034 1.00128.81 A C -ATOM 5393 CG2 VAL B1082 147.852 147.821 181.936 1.00128.81 A C -ATOM 5394 N TYR B1083 144.111 149.678 180.367 1.00131.66 A N -ATOM 5395 CA TYR B1083 142.797 149.591 179.741 1.00131.66 A C -ATOM 5396 C TYR B1083 142.659 150.594 178.608 1.00131.66 A C -ATOM 5397 O TYR B1083 142.136 150.268 177.537 1.00131.66 A O -ATOM 5398 CB TYR B1083 141.695 149.794 180.774 1.00131.66 A C -ATOM 5399 CG TYR B1083 140.330 149.654 180.165 1.00131.66 A C -ATOM 5400 CD1 TYR B1083 140.053 148.618 179.287 1.00131.66 A C -ATOM 5401 CD2 TYR B1083 139.320 150.554 180.456 1.00131.66 A C -ATOM 5402 CE1 TYR B1083 138.812 148.482 178.718 1.00131.66 A C -ATOM 5403 CE2 TYR B1083 138.070 150.423 179.891 1.00131.66 A C -ATOM 5404 CZ TYR B1083 137.824 149.383 179.023 1.00131.66 A C -ATOM 5405 OH TYR B1083 136.584 149.237 178.453 1.00131.66 A O -ATOM 5406 N VAL B1084 143.131 151.820 178.816 1.00122.82 A N -ATOM 5407 CA VAL B1084 143.055 152.793 177.737 1.00122.82 A C -ATOM 5408 C VAL B1084 143.918 152.352 176.563 1.00122.82 A C -ATOM 5409 O VAL B1084 143.473 152.380 175.409 1.00122.82 A O -ATOM 5410 CB VAL B1084 143.434 154.194 178.243 1.00122.82 A C -ATOM 5411 CG1 VAL B1084 142.426 154.640 179.269 1.00122.82 A C -ATOM 5412 CG2 VAL B1084 144.814 154.191 178.847 1.00122.82 A C -ATOM 5413 N THR B1085 145.141 151.892 176.833 1.00121.84 A N -ATOM 5414 CA THR B1085 146.067 151.644 175.735 1.00121.84 A C -ATOM 5415 C THR B1085 145.518 150.596 174.784 1.00121.84 A C -ATOM 5416 O THR B1085 145.399 150.844 173.578 1.00121.84 A O -ATOM 5417 CB THR B1085 147.423 151.211 176.277 1.00121.84 A C -ATOM 5418 CG2 THR B1085 148.081 152.374 176.966 1.00121.84 A C -ATOM 5419 OG1 THR B1085 147.238 150.144 177.211 1.00121.84 A O -ATOM 5420 N GLN B1086 145.124 149.440 175.319 1.00119.29 A N -ATOM 5421 CA GLN B1086 144.514 148.415 174.484 1.00119.29 A C -ATOM 5422 C GLN B1086 143.295 148.958 173.757 1.00119.29 A C -ATOM 5423 O GLN B1086 143.072 148.644 172.583 1.00119.29 A O -ATOM 5424 CB GLN B1086 144.129 147.204 175.330 1.00119.29 A C -ATOM 5425 CG GLN B1086 145.272 146.608 176.119 1.00119.29 A C -ATOM 5426 CD GLN B1086 145.061 145.136 176.398 1.00119.29 A C -ATOM 5427 NE2 GLN B1086 145.377 144.712 177.615 1.00119.29 A N -ATOM 5428 OE1 GLN B1086 144.616 144.387 175.529 1.00119.29 A O -ATOM 5429 N SER B1087 142.493 149.780 174.433 1.00114.14 A N -ATOM 5430 CA SER B1087 141.360 150.384 173.749 1.00114.14 A C -ATOM 5431 C SER B1087 141.827 151.316 172.645 1.00114.14 A C -ATOM 5432 O SER B1087 141.320 151.258 171.518 1.00114.14 A O -ATOM 5433 CB SER B1087 140.484 151.135 174.746 1.00114.14 A C -ATOM 5434 OG SER B1087 139.988 150.249 175.726 1.00114.14 A O -ATOM 5435 N ALA B1088 142.832 152.146 172.937 1.00110.18 A N -ATOM 5436 CA ALA B1088 143.189 153.222 172.021 1.00110.18 A C -ATOM 5437 C ALA B1088 143.513 152.680 170.641 1.00110.18 A C -ATOM 5438 O ALA B1088 143.061 153.230 169.629 1.00110.18 A O -ATOM 5439 CB ALA B1088 144.373 154.012 172.576 1.00110.18 A C -ATOM 5440 N GLY B1089 144.243 151.568 170.587 1.00105.66 A N -ATOM 5441 CA GLY B1089 144.640 151.016 169.306 1.00105.66 A C -ATOM 5442 C GLY B1089 143.467 150.805 168.373 1.00105.66 A C -ATOM 5443 O GLY B1089 143.563 151.074 167.174 1.00105.66 A O -ATOM 5444 N ARG B1090 142.340 150.332 168.902 1.00107.16 A N -ATOM 5445 CA ARG B1090 141.169 150.204 168.044 1.00107.16 A C -ATOM 5446 C ARG B1090 140.630 151.571 167.656 1.00107.16 A C -ATOM 5447 O ARG B1090 140.466 151.869 166.467 1.00107.16 A O -ATOM 5448 CB ARG B1090 140.081 149.378 168.723 1.00107.16 A C -ATOM 5449 CG ARG B1090 140.409 147.910 168.880 1.00107.16 A C -ATOM 5450 CD ARG B1090 139.153 147.102 169.158 1.00107.16 A C -ATOM 5451 NE ARG B1090 138.125 147.903 169.809 1.00107.16 A N -ATOM 5452 CZ ARG B1090 138.072 148.139 171.112 1.00107.16 A C -ATOM 5453 NH1 ARG B1090 138.982 147.657 171.939 1.00107.16 A N1+ -ATOM 5454 NH2 ARG B1090 137.083 148.881 171.597 1.00107.16 A N -ATOM 5455 N LEU B1091 140.390 152.434 168.646 1.00101.97 A N -ATOM 5456 CA LEU B1091 139.657 153.667 168.383 1.00101.97 A C -ATOM 5457 C LEU B1091 140.397 154.536 167.384 1.00101.97 A C -ATOM 5458 O LEU B1091 139.817 154.994 166.392 1.00101.97 A O -ATOM 5459 CB LEU B1091 139.418 154.431 169.680 1.00101.97 A C -ATOM 5460 CG LEU B1091 138.540 153.724 170.704 1.00101.97 A C -ATOM 5461 CD1 LEU B1091 138.019 154.717 171.720 1.00101.97 A C -ATOM 5462 CD2 LEU B1091 137.396 153.015 170.018 1.00101.97 A C -ATOM 5463 N MET B1092 141.690 154.743 167.610 1.00100.28 A N -ATOM 5464 CA MET B1092 142.469 155.543 166.687 1.00100.28 A C -ATOM 5465 C MET B1092 142.414 155.004 165.268 1.00100.28 A C -ATOM 5466 O MET B1092 142.437 155.800 164.325 1.00100.28 A O -ATOM 5467 CB MET B1092 143.908 155.621 167.176 1.00100.28 A C -ATOM 5468 CG MET B1092 144.597 156.892 166.773 1.00100.28 A C -ATOM 5469 SD MET B1092 143.554 158.333 167.036 1.00100.28 A S -ATOM 5470 CE MET B1092 143.335 158.278 168.809 1.00100.28 A C -ATOM 5471 N ARG B1093 142.312 153.690 165.085 1.00 99.18 A N -ATOM 5472 CA ARG B1093 142.117 153.189 163.734 1.00 99.18 A C -ATOM 5473 C ARG B1093 140.757 153.594 163.191 1.00 99.18 A C -ATOM 5474 O ARG B1093 140.666 154.145 162.089 1.00 99.18 A O -ATOM 5475 CB ARG B1093 142.265 151.668 163.694 1.00 99.18 A C -ATOM 5476 CG ARG B1093 143.671 151.190 163.963 1.00 99.18 A C -ATOM 5477 CD ARG B1093 144.665 152.014 163.170 1.00 99.18 A C -ATOM 5478 NE ARG B1093 144.497 151.829 161.735 1.00 99.18 A N -ATOM 5479 CZ ARG B1093 145.358 151.183 160.964 1.00 99.18 A C -ATOM 5480 NH1 ARG B1093 146.474 150.671 161.453 1.00 99.18 A N1+ -ATOM 5481 NH2 ARG B1093 145.098 151.054 159.667 1.00 99.18 A N -ATOM 5482 N ALA B1094 139.701 153.360 163.970 1.00100.04 A N -ATOM 5483 CA ALA B1094 138.352 153.610 163.482 1.00100.04 A C -ATOM 5484 C ALA B1094 138.179 155.068 163.098 1.00100.04 A C -ATOM 5485 O ALA B1094 137.673 155.381 162.014 1.00100.04 A O -ATOM 5486 CB ALA B1094 137.330 153.206 164.538 1.00100.04 A C -ATOM 5487 N ILE B1095 138.639 155.974 163.961 1.00 96.68 A N -ATOM 5488 CA ILE B1095 138.573 157.395 163.643 1.00 96.68 A C -ATOM 5489 C ILE B1095 139.241 157.656 162.306 1.00 96.68 A C -ATOM 5490 O ILE B1095 138.679 158.325 161.433 1.00 96.68 A O -ATOM 5491 CB ILE B1095 139.219 158.226 164.761 1.00 96.68 A C -ATOM 5492 CG1 ILE B1095 138.364 158.173 166.021 1.00 96.68 A C -ATOM 5493 CG2 ILE B1095 139.405 159.649 164.305 1.00 96.68 A C -ATOM 5494 CD1 ILE B1095 138.961 158.921 167.180 1.00 96.68 A C -ATOM 5495 N PHE B1096 140.425 157.078 162.105 1.00 93.65 A N -ATOM 5496 CA PHE B1096 141.092 157.206 160.819 1.00 93.65 A C -ATOM 5497 C PHE B1096 140.169 156.770 159.696 1.00 93.65 A C -ATOM 5498 O PHE B1096 139.903 157.538 158.765 1.00 93.65 A O -ATOM 5499 CB PHE B1096 142.374 156.383 160.822 1.00 93.65 A C -ATOM 5500 CG PHE B1096 142.917 156.097 159.461 1.00 93.65 A C -ATOM 5501 CD1 PHE B1096 143.489 157.096 158.706 1.00 93.65 A C -ATOM 5502 CD2 PHE B1096 142.875 154.820 158.948 1.00 93.65 A C -ATOM 5503 CE1 PHE B1096 143.997 156.825 157.459 1.00 93.65 A C -ATOM 5504 CE2 PHE B1096 143.382 154.545 157.705 1.00 93.65 A C -ATOM 5505 CZ PHE B1096 143.943 155.548 156.959 1.00 93.65 A C -ATOM 5506 N GLU B1097 139.608 155.567 159.807 1.00 98.29 A N -ATOM 5507 CA GLU B1097 138.667 155.122 158.790 1.00 98.29 A C -ATOM 5508 C GLU B1097 137.551 156.136 158.621 1.00 98.29 A C -ATOM 5509 O GLU B1097 137.271 156.577 157.501 1.00 98.29 A O -ATOM 5510 CB GLU B1097 138.103 153.752 159.153 1.00 98.29 A C -ATOM 5511 CG GLU B1097 139.160 152.687 159.398 1.00 98.29 A C -ATOM 5512 CD GLU B1097 139.765 152.150 158.117 1.00 98.29 A C -ATOM 5513 OE1 GLU B1097 139.316 152.559 157.027 1.00 98.29 A O -ATOM 5514 OE2 GLU B1097 140.687 151.313 158.200 1.00 98.29 A O1- -ATOM 5515 N ILE B1098 136.975 156.591 159.737 1.00 94.46 A N -ATOM 5516 CA ILE B1098 135.881 157.552 159.673 1.00 94.46 A C -ATOM 5517 C ILE B1098 136.303 158.775 158.886 1.00 94.46 A C -ATOM 5518 O ILE B1098 135.566 159.262 158.021 1.00 94.46 A O -ATOM 5519 CB ILE B1098 135.424 157.935 161.091 1.00 94.46 A C -ATOM 5520 CG1 ILE B1098 134.582 156.823 161.706 1.00 94.46 A C -ATOM 5521 CG2 ILE B1098 134.645 159.231 161.067 1.00 94.46 A C -ATOM 5522 CD1 ILE B1098 134.077 157.165 163.080 1.00 94.46 A C -ATOM 5523 N VAL B1099 137.502 159.281 159.148 1.00 91.27 A N -ATOM 5524 CA VAL B1099 137.927 160.486 158.456 1.00 91.27 A C -ATOM 5525 C VAL B1099 138.516 160.178 157.086 1.00 91.27 A C -ATOM 5526 O VAL B1099 138.572 161.070 156.232 1.00 91.27 A O -ATOM 5527 CB VAL B1099 138.914 161.275 159.331 1.00 91.27 A C -ATOM 5528 CG1 VAL B1099 140.181 160.504 159.507 1.00 91.27 A C -ATOM 5529 CG2 VAL B1099 139.197 162.615 158.728 1.00 91.27 A C -ATOM 5530 N LEU B1100 138.925 158.935 156.835 1.00 94.58 A N -ATOM 5531 CA LEU B1100 139.468 158.617 155.520 1.00 94.58 A C -ATOM 5532 C LEU B1100 138.381 158.637 154.458 1.00 94.58 A C -ATOM 5533 O LEU B1100 138.620 159.067 153.325 1.00 94.58 A O -ATOM 5534 CB LEU B1100 140.164 157.262 155.546 1.00 94.58 A C -ATOM 5535 CG LEU B1100 140.784 156.834 154.223 1.00 94.58 A C -ATOM 5536 CD1 LEU B1100 141.799 157.856 153.772 1.00 94.58 A C -ATOM 5537 CD2 LEU B1100 141.435 155.482 154.373 1.00 94.58 A C -ATOM 5538 N ASN B1101 137.179 158.173 154.803 1.00101.19 A N -ATOM 5539 CA ASN B1101 136.100 158.121 153.824 1.00101.19 A C -ATOM 5540 C ASN B1101 135.582 159.511 153.488 1.00101.19 A C -ATOM 5541 O ASN B1101 135.302 159.807 152.322 1.00101.19 A O -ATOM 5542 CB ASN B1101 134.972 157.234 154.338 1.00101.19 A C -ATOM 5543 CG ASN B1101 135.387 155.789 154.445 1.00101.19 A C -ATOM 5544 ND2 ASN B1101 134.674 155.023 155.257 1.00101.19 A N -ATOM 5545 OD1 ASN B1101 136.347 155.365 153.806 1.00101.19 A O -ATOM 5546 N ARG B1102 135.455 160.381 154.485 1.00 98.23 A N -ATOM 5547 CA ARG B1102 134.991 161.732 154.203 1.00 98.23 A C -ATOM 5548 C ARG B1102 136.024 162.567 153.463 1.00 98.23 A C -ATOM 5549 O ARG B1102 135.729 163.714 153.117 1.00 98.23 A O -ATOM 5550 CB ARG B1102 134.589 162.428 155.501 1.00 98.23 A C -ATOM 5551 CG ARG B1102 133.470 161.729 156.238 1.00 98.23 A C -ATOM 5552 CD ARG B1102 133.140 162.433 157.539 1.00 98.23 A C -ATOM 5553 NE ARG B1102 132.237 161.643 158.364 1.00 98.23 A N -ATOM 5554 CZ ARG B1102 131.839 161.991 159.579 1.00 98.23 A C -ATOM 5555 NH1 ARG B1102 132.244 163.116 160.142 1.00 98.23 A N1+ -ATOM 5556 NH2 ARG B1102 131.016 161.190 160.247 1.00 98.23 A N -ATOM 5557 N GLY B1103 137.212 162.029 153.214 1.00 96.06 A N -ATOM 5558 CA GLY B1103 138.192 162.714 152.389 1.00 96.06 A C -ATOM 5559 C GLY B1103 138.733 163.998 152.975 1.00 96.06 A C -ATOM 5560 O GLY B1103 138.897 164.986 152.251 1.00 96.06 A O -ATOM 5561 N TRP B1104 139.020 164.011 154.273 1.00 97.68 A N -ATOM 5562 CA TRP B1104 139.636 165.163 154.921 1.00 97.68 A C -ATOM 5563 C TRP B1104 141.143 164.945 154.932 1.00 97.68 A C -ATOM 5564 O TRP B1104 141.632 163.999 155.550 1.00 97.68 A O -ATOM 5565 CB TRP B1104 139.082 165.346 156.329 1.00 97.68 A C -ATOM 5566 CG TRP B1104 137.621 165.649 156.345 1.00 97.68 A C -ATOM 5567 CD1 TRP B1104 136.874 166.106 155.305 1.00 97.68 A C -ATOM 5568 CD2 TRP B1104 136.726 165.510 157.452 1.00 97.68 A C -ATOM 5569 CE2 TRP B1104 135.453 165.904 157.009 1.00 97.68 A C -ATOM 5570 CE3 TRP B1104 136.879 165.093 158.773 1.00 97.68 A C -ATOM 5571 NE1 TRP B1104 135.569 166.265 155.694 1.00 97.68 A N -ATOM 5572 CZ2 TRP B1104 134.341 165.893 157.838 1.00 97.68 A C -ATOM 5573 CZ3 TRP B1104 135.775 165.082 159.595 1.00 97.68 A C -ATOM 5574 CH2 TRP B1104 134.522 165.480 159.125 1.00 97.68 A C -ATOM 5575 N ALA B1105 141.881 165.822 154.249 1.00 95.72 A N -ATOM 5576 CA ALA B1105 143.286 165.539 153.968 1.00 95.72 A C -ATOM 5577 C ALA B1105 144.162 165.732 155.196 1.00 95.72 A C -ATOM 5578 O ALA B1105 145.110 164.971 155.410 1.00 95.72 A O -ATOM 5579 CB ALA B1105 143.778 166.418 152.822 1.00 95.72 A C -ATOM 5580 N GLN B1106 143.883 166.756 155.998 1.00 94.26 A N -ATOM 5581 CA GLN B1106 144.728 167.042 157.153 1.00 94.26 A C -ATOM 5582 C GLN B1106 144.450 166.079 158.297 1.00 94.26 A C -ATOM 5583 O GLN B1106 145.374 165.483 158.870 1.00 94.26 A O -ATOM 5584 CB GLN B1106 144.507 168.482 157.617 1.00 94.26 A C -ATOM 5585 CG GLN B1106 144.894 169.522 156.599 1.00 94.26 A C -ATOM 5586 CD GLN B1106 146.378 169.539 156.335 1.00 94.26 A C -ATOM 5587 NE2 GLN B1106 146.756 169.906 155.120 1.00 94.26 A N -ATOM 5588 OE1 GLN B1106 147.179 169.224 157.211 1.00 94.26 A O -ATOM 5589 N LEU B1107 143.176 165.947 158.661 1.00 93.43 A N -ATOM 5590 CA LEU B1107 142.818 165.128 159.808 1.00 93.43 A C -ATOM 5591 C LEU B1107 143.175 163.674 159.566 1.00 93.43 A C -ATOM 5592 O LEU B1107 143.532 162.954 160.501 1.00 93.43 A O -ATOM 5593 CB LEU B1107 141.330 165.281 160.112 1.00 93.43 A C -ATOM 5594 CG LEU B1107 140.817 164.666 161.406 1.00 93.43 A C -ATOM 5595 CD1 LEU B1107 141.570 165.249 162.570 1.00 93.43 A C -ATOM 5596 CD2 LEU B1107 139.334 164.929 161.558 1.00 93.43 A C -ATOM 5597 N THR B1108 143.095 163.223 158.315 1.00 94.54 A N -ATOM 5598 CA THR B1108 143.490 161.853 158.014 1.00 94.54 A C -ATOM 5599 C THR B1108 144.965 161.635 158.300 1.00 94.54 A C -ATOM 5600 O THR B1108 145.342 160.634 158.917 1.00 94.54 A O -ATOM 5601 CB THR B1108 143.189 161.520 156.562 1.00 94.54 A C -ATOM 5602 CG2 THR B1108 143.770 160.175 156.211 1.00 94.54 A C -ATOM 5603 OG1 THR B1108 141.772 161.489 156.367 1.00 94.54 A O -ATOM 5604 N ASP B1109 145.813 162.563 157.862 1.00 96.27 A N -ATOM 5605 CA ASP B1109 147.241 162.430 158.114 1.00 96.27 A C -ATOM 5606 C ASP B1109 147.532 162.457 159.606 1.00 96.27 A C -ATOM 5607 O ASP B1109 148.313 161.643 160.113 1.00 96.27 A O -ATOM 5608 CB ASP B1109 147.998 163.541 157.396 1.00 96.27 A C -ATOM 5609 CG ASP B1109 149.488 163.329 157.410 1.00 96.27 A C -ATOM 5610 OD1 ASP B1109 149.930 162.235 157.817 1.00 96.27 A O -ATOM 5611 OD2 ASP B1109 150.221 164.257 157.012 1.00 96.27 A O1- -ATOM 5612 N LYS B1110 146.900 163.381 160.330 1.00 91.86 A N -ATOM 5613 CA LYS B1110 147.137 163.462 161.768 1.00 91.86 A C -ATOM 5614 C LYS B1110 146.688 162.191 162.476 1.00 91.86 A C -ATOM 5615 O LYS B1110 147.393 161.674 163.348 1.00 91.86 A O -ATOM 5616 CB LYS B1110 146.433 164.679 162.358 1.00 91.86 A C -ATOM 5617 CG LYS B1110 147.304 165.913 162.445 1.00 91.86 A C -ATOM 5618 CD LYS B1110 146.569 167.058 163.113 1.00 91.86 A C -ATOM 5619 CE LYS B1110 145.705 167.810 162.125 1.00 91.86 A C -ATOM 5620 NZ LYS B1110 146.540 168.505 161.114 1.00 91.86 A N1+ -ATOM 5621 N THR B1111 145.526 161.660 162.103 1.00 92.18 A N -ATOM 5622 CA THR B1111 145.021 160.468 162.765 1.00 92.18 A C -ATOM 5623 C THR B1111 145.873 159.251 162.448 1.00 92.18 A C -ATOM 5624 O THR B1111 146.143 158.436 163.333 1.00 92.18 A O -ATOM 5625 CB THR B1111 143.578 160.221 162.363 1.00 92.18 A C -ATOM 5626 CG2 THR B1111 142.994 159.130 163.220 1.00 92.18 A C -ATOM 5627 OG1 THR B1111 142.822 161.420 162.563 1.00 92.18 A O -ATOM 5628 N LEU B1112 146.293 159.094 161.193 1.00 92.34 A N -ATOM 5629 CA LEU B1112 147.150 157.964 160.851 1.00 92.34 A C -ATOM 5630 C LEU B1112 148.482 158.055 161.576 1.00 92.34 A C -ATOM 5631 O LEU B1112 149.010 157.046 162.065 1.00 92.34 A O -ATOM 5632 CB LEU B1112 147.359 157.905 159.343 1.00 92.34 A C -ATOM 5633 CG LEU B1112 148.322 156.843 158.830 1.00 92.34 A C -ATOM 5634 CD1 LEU B1112 147.900 155.487 159.329 1.00 92.34 A C -ATOM 5635 CD2 LEU B1112 148.350 156.859 157.319 1.00 92.34 A C -ATOM 5636 N ASN B1113 149.040 159.260 161.664 1.00 93.26 A N -ATOM 5637 CA ASN B1113 150.275 159.436 162.408 1.00 93.26 A C -ATOM 5638 C ASN B1113 150.080 159.087 163.876 1.00 93.26 A C -ATOM 5639 O ASN B1113 150.958 158.481 164.498 1.00 93.26 A O -ATOM 5640 CB ASN B1113 150.769 160.865 162.240 1.00 93.26 A C -ATOM 5641 CG ASN B1113 152.178 161.044 162.711 1.00 93.26 A C -ATOM 5642 ND2 ASN B1113 152.670 162.272 162.647 1.00 93.26 A N -ATOM 5643 OD1 ASN B1113 152.830 160.089 163.123 1.00 93.26 A O -ATOM 5644 N LEU B1114 148.929 159.444 164.448 1.00 93.10 A N -ATOM 5645 CA LEU B1114 148.682 159.092 165.842 1.00 93.10 A C -ATOM 5646 C LEU B1114 148.518 157.587 166.015 1.00 93.10 A C -ATOM 5647 O LEU B1114 148.948 157.030 167.028 1.00 93.10 A O -ATOM 5648 CB LEU B1114 147.460 159.834 166.368 1.00 93.10 A C -ATOM 5649 CG LEU B1114 147.479 160.125 167.867 1.00 93.10 A C -ATOM 5650 CD1 LEU B1114 146.680 161.372 168.160 1.00 93.10 A C -ATOM 5651 CD2 LEU B1114 146.919 158.963 168.649 1.00 93.10 A C -ATOM 5652 N CYS B1115 147.890 156.914 165.050 1.00 94.11 A N -ATOM 5653 CA CYS B1115 147.802 155.457 165.117 1.00 94.11 A C -ATOM 5654 C CYS B1115 149.186 154.842 165.141 1.00 94.11 A C -ATOM 5655 O CYS B1115 149.472 153.940 165.938 1.00 94.11 A O -ATOM 5656 CB CYS B1115 147.033 154.899 163.926 1.00 94.11 A C -ATOM 5657 SG CYS B1115 145.390 155.537 163.713 1.00 94.11 A S -ATOM 5658 N LYS B1116 150.051 155.301 164.243 1.00 92.56 A N -ATOM 5659 CA LYS B1116 151.391 154.743 164.179 1.00 92.56 A C -ATOM 5660 C LYS B1116 152.170 155.047 165.451 1.00 92.56 A C -ATOM 5661 O LYS B1116 152.943 154.208 165.921 1.00 92.56 A O -ATOM 5662 CB LYS B1116 152.109 155.264 162.939 1.00 92.56 A C -ATOM 5663 CG LYS B1116 151.511 154.754 161.637 1.00 92.56 A C -ATOM 5664 CD LYS B1116 152.420 155.025 160.451 1.00 92.56 A C -ATOM 5665 CE LYS B1116 152.250 156.434 159.916 1.00 92.56 A C -ATOM 5666 NZ LYS B1116 153.154 156.696 158.763 1.00 92.56 A N1+ -ATOM 5667 N MET B1117 151.974 156.233 166.029 1.00 95.66 A N -ATOM 5668 CA MET B1117 152.639 156.554 167.287 1.00 95.66 A C -ATOM 5669 C MET B1117 152.157 155.651 168.413 1.00 95.66 A C -ATOM 5670 O MET B1117 152.958 155.186 169.230 1.00 95.66 A O -ATOM 5671 CB MET B1117 152.416 158.019 167.646 1.00 95.66 A C -ATOM 5672 CG MET B1117 153.207 158.977 166.789 1.00 95.66 A C -ATOM 5673 SD MET B1117 153.159 160.679 167.366 1.00 95.66 A S -ATOM 5674 CE MET B1117 151.482 161.123 166.949 1.00 95.66 A C -ATOM 5675 N ILE B1118 150.850 155.402 168.480 1.00 94.38 A N -ATOM 5676 CA ILE B1118 150.315 154.511 169.503 1.00 94.38 A C -ATOM 5677 C ILE B1118 150.903 153.120 169.350 1.00 94.38 A C -ATOM 5678 O ILE B1118 151.306 152.486 170.331 1.00 94.38 A O -ATOM 5679 CB ILE B1118 148.779 154.475 169.430 1.00 94.38 A C -ATOM 5680 CG1 ILE B1118 148.184 155.757 170.001 1.00 94.38 A C -ATOM 5681 CG2 ILE B1118 148.250 153.274 170.175 1.00 94.38 A C -ATOM 5682 CD1 ILE B1118 148.377 155.889 171.478 1.00 94.38 A C -ATOM 5683 N ASP B1119 150.960 152.623 168.115 1.00 98.93 A N -ATOM 5684 CA ASP B1119 151.492 151.286 167.880 1.00 98.93 A C -ATOM 5685 C ASP B1119 152.970 151.198 168.238 1.00 98.93 A C -ATOM 5686 O ASP B1119 153.404 150.225 168.862 1.00 98.93 A O -ATOM 5687 CB ASP B1119 151.272 150.894 166.422 1.00 98.93 A C -ATOM 5688 CG ASP B1119 151.571 149.438 166.156 1.00 98.93 A C -ATOM 5689 OD1 ASP B1119 151.904 148.707 167.109 1.00 98.93 A O -ATOM 5690 OD2 ASP B1119 151.467 149.021 164.984 1.00 98.93 A O1- -ATOM 5691 N LYS B1120 153.760 152.198 167.858 1.00 97.28 A N -ATOM 5692 CA LYS B1120 155.207 152.128 167.994 1.00 97.28 A C -ATOM 5693 C LYS B1120 155.735 152.751 169.278 1.00 97.28 A C -ATOM 5694 O LYS B1120 156.941 152.687 169.518 1.00 97.28 A O -ATOM 5695 CB LYS B1120 155.880 152.798 166.793 1.00 97.28 A C -ATOM 5696 CG LYS B1120 155.662 152.085 165.475 1.00 97.28 A C -ATOM 5697 CD LYS B1120 156.356 150.740 165.478 1.00 97.28 A C -ATOM 5698 CE LYS B1120 156.160 150.008 164.168 1.00 97.28 A C -ATOM 5699 NZ LYS B1120 156.733 150.773 163.036 1.00 97.28 A N1+ -ATOM 5700 N ARG B1121 154.876 153.350 170.101 1.00103.78 A N -ATOM 5701 CA ARG B1121 155.296 154.014 171.339 1.00103.78 A C -ATOM 5702 C ARG B1121 156.387 155.050 171.071 1.00103.78 A C -ATOM 5703 O ARG B1121 157.449 155.044 171.693 1.00103.78 A O -ATOM 5704 CB ARG B1121 155.761 152.998 172.383 1.00103.78 A C -ATOM 5705 CG ARG B1121 154.744 151.929 172.727 1.00103.78 A C -ATOM 5706 CD ARG B1121 155.130 151.216 174.011 1.00103.78 A C -ATOM 5707 NE ARG B1121 154.900 152.059 175.178 1.00103.78 A N -ATOM 5708 CZ ARG B1121 155.439 151.855 176.371 1.00103.78 A C -ATOM 5709 NH1 ARG B1121 156.277 150.858 176.590 1.00103.78 A N1+ -ATOM 5710 NH2 ARG B1121 155.132 152.675 177.370 1.00103.78 A N -ATOM 5711 N MET B1122 156.117 155.950 170.134 1.00106.84 A N -ATOM 5712 CA MET B1122 157.112 156.905 169.679 1.00106.84 A C -ATOM 5713 C MET B1122 156.434 158.236 169.387 1.00106.84 A C -ATOM 5714 O MET B1122 155.233 158.295 169.123 1.00106.84 A O -ATOM 5715 CB MET B1122 157.828 156.372 168.432 1.00106.84 A C -ATOM 5716 CG MET B1122 158.888 157.279 167.860 1.00106.84 A C -ATOM 5717 SD MET B1122 159.592 156.594 166.362 1.00106.84 A S -ATOM 5718 CE MET B1122 160.099 155.000 166.982 1.00106.84 A C -ATOM 5719 N TRP B1123 157.210 159.310 169.445 1.00105.20 A N -ATOM 5720 CA TRP B1123 156.763 160.612 168.981 1.00105.20 A C -ATOM 5721 C TRP B1123 157.430 160.933 167.651 1.00105.20 A C -ATOM 5722 O TRP B1123 158.582 160.563 167.415 1.00105.20 A O -ATOM 5723 CB TRP B1123 157.085 161.706 169.996 1.00105.20 A C -ATOM 5724 CG TRP B1123 156.262 161.636 171.226 1.00105.20 A C -ATOM 5725 CD1 TRP B1123 156.607 161.066 172.411 1.00105.20 A C -ATOM 5726 CD2 TRP B1123 154.947 162.163 171.401 1.00105.20 A C -ATOM 5727 CE2 TRP B1123 154.555 161.876 172.719 1.00105.20 A C -ATOM 5728 CE3 TRP B1123 154.063 162.851 170.570 1.00105.20 A C -ATOM 5729 NE1 TRP B1123 155.587 161.204 173.318 1.00105.20 A N -ATOM 5730 CZ2 TRP B1123 153.320 162.249 173.224 1.00105.20 A C -ATOM 5731 CZ3 TRP B1123 152.840 163.220 171.073 1.00105.20 A C -ATOM 5732 CH2 TRP B1123 152.478 162.920 172.387 1.00105.20 A C -ATOM 5733 N GLN B1124 156.696 161.622 166.777 1.00107.62 A N -ATOM 5734 CA GLN B1124 157.228 161.937 165.456 1.00107.62 A C -ATOM 5735 C GLN B1124 158.437 162.859 165.517 1.00107.62 A C -ATOM 5736 O GLN B1124 159.222 162.890 164.565 1.00107.62 A O -ATOM 5737 CB GLN B1124 156.141 162.571 164.593 1.00107.62 A C -ATOM 5738 CG GLN B1124 155.533 163.807 165.213 1.00107.62 A C -ATOM 5739 CD GLN B1124 154.285 164.262 164.495 1.00107.62 A C -ATOM 5740 NE2 GLN B1124 153.384 164.905 165.227 1.00107.62 A N -ATOM 5741 OE1 GLN B1124 154.127 164.034 163.296 1.00107.62 A O -ATOM 5742 N SER B1125 158.600 163.611 166.606 1.00109.50 A N -ATOM 5743 CA SER B1125 159.722 164.536 166.704 1.00109.50 A C -ATOM 5744 C SER B1125 161.054 163.801 166.728 1.00109.50 A C -ATOM 5745 O SER B1125 162.027 164.252 166.114 1.00109.50 A O -ATOM 5746 CB SER B1125 159.574 165.405 167.948 1.00109.50 A C -ATOM 5747 OG SER B1125 158.407 166.200 167.862 1.00109.50 A O -ATOM 5748 N MET B1126 161.123 162.675 167.427 1.00115.33 A N -ATOM 5749 CA MET B1126 162.392 161.990 167.584 1.00115.33 A C -ATOM 5750 C MET B1126 162.720 161.168 166.340 1.00115.33 A C -ATOM 5751 O MET B1126 161.902 161.003 165.433 1.00115.33 A O -ATOM 5752 CB MET B1126 162.376 161.108 168.830 1.00115.33 A C -ATOM 5753 CG MET B1126 161.411 159.949 168.770 1.00115.33 A C -ATOM 5754 SD MET B1126 161.316 159.075 170.344 1.00115.33 A S -ATOM 5755 CE MET B1126 160.577 160.319 171.399 1.00115.33 A C -ATOM 5756 N CYS B1127 163.946 160.656 166.310 1.00117.71 A N -ATOM 5757 CA CYS B1127 164.458 159.987 165.123 1.00117.71 A C -ATOM 5758 C CYS B1127 163.688 158.697 164.857 1.00117.71 A C -ATOM 5759 O CYS B1127 163.414 157.933 165.786 1.00117.71 A O -ATOM 5760 CB CYS B1127 165.944 159.675 165.281 1.00117.71 A C -ATOM 5761 SG CYS B1127 166.660 158.794 163.885 1.00117.71 A S -ATOM 5762 N PRO B1128 163.328 158.426 163.602 1.00109.20 A N -ATOM 5763 CA PRO B1128 162.577 157.201 163.301 1.00109.20 A C -ATOM 5764 C PRO B1128 163.370 155.927 163.505 1.00109.20 A C -ATOM 5765 O PRO B1128 162.768 154.847 163.528 1.00109.20 A O -ATOM 5766 CB PRO B1128 162.194 157.379 161.827 1.00109.20 A C -ATOM 5767 CG PRO B1128 162.274 158.840 161.591 1.00109.20 A C -ATOM 5768 CD PRO B1128 163.408 159.316 162.436 1.00109.20 A C -ATOM 5769 N LEU B1129 164.691 156.007 163.658 1.00113.86 A N -ATOM 5770 CA LEU B1129 165.490 154.794 163.763 1.00113.86 A C -ATOM 5771 C LEU B1129 165.174 153.996 165.019 1.00113.86 A C -ATOM 5772 O LEU B1129 165.568 152.829 165.108 1.00113.86 A O -ATOM 5773 CB LEU B1129 166.976 155.139 163.721 1.00113.86 A C -ATOM 5774 CG LEU B1129 167.474 155.620 162.362 1.00113.86 A C -ATOM 5775 CD1 LEU B1129 168.934 156.008 162.437 1.00113.86 A C -ATOM 5776 CD2 LEU B1129 167.263 154.534 161.334 1.00113.86 A C -ATOM 5777 N ARG B1130 164.474 154.586 165.990 1.00115.80 A N -ATOM 5778 CA ARG B1130 164.035 153.813 167.144 1.00115.80 A C -ATOM 5779 C ARG B1130 163.061 152.712 166.756 1.00115.80 A C -ATOM 5780 O ARG B1130 162.856 151.782 167.540 1.00115.80 A O -ATOM 5781 CB ARG B1130 163.380 154.717 168.186 1.00115.80 A C -ATOM 5782 CG ARG B1130 164.334 155.564 168.995 1.00115.80 A C -ATOM 5783 CD ARG B1130 163.565 156.445 169.960 1.00115.80 A C -ATOM 5784 NE ARG B1130 164.404 157.466 170.574 1.00115.80 A N -ATOM 5785 CZ ARG B1130 164.806 157.446 171.837 1.00115.80 A C -ATOM 5786 NH1 ARG B1130 164.449 156.476 172.661 1.00115.80 A N1+ -ATOM 5787 NH2 ARG B1130 165.582 158.428 172.286 1.00115.80 A N -ATOM 5788 N GLN B1131 162.457 152.794 165.570 1.00106.97 A N -ATOM 5789 CA GLN B1131 161.541 151.750 165.132 1.00106.97 A C -ATOM 5790 C GLN B1131 162.223 150.396 165.008 1.00106.97 A C -ATOM 5791 O GLN B1131 161.541 149.368 165.013 1.00106.97 A O -ATOM 5792 CB GLN B1131 160.903 152.138 163.802 1.00106.97 A C -ATOM 5793 CG GLN B1131 159.919 153.275 163.913 1.00106.97 A C -ATOM 5794 CD GLN B1131 159.526 153.814 162.567 1.00106.97 A C -ATOM 5795 NE2 GLN B1131 160.285 153.446 161.551 1.00106.97 A N -ATOM 5796 OE1 GLN B1131 158.552 154.553 162.434 1.00106.97 A O -ATOM 5797 N PHE B1132 163.545 150.368 164.892 1.00110.23 A N -ATOM 5798 CA PHE B1132 164.309 149.133 164.958 1.00110.23 A C -ATOM 5799 C PHE B1132 164.713 148.907 166.408 1.00110.23 A C -ATOM 5800 O PHE B1132 165.461 149.709 166.978 1.00110.23 A O -ATOM 5801 CB PHE B1132 165.542 149.199 164.062 1.00110.23 A C -ATOM 5802 CG PHE B1132 165.250 149.629 162.658 1.00110.23 A C -ATOM 5803 CD1 PHE B1132 164.721 148.740 161.745 1.00110.23 A C -ATOM 5804 CD2 PHE B1132 165.512 150.921 162.249 1.00110.23 A C -ATOM 5805 CE1 PHE B1132 164.456 149.134 160.455 1.00110.23 A C -ATOM 5806 CE2 PHE B1132 165.247 151.317 160.959 1.00110.23 A C -ATOM 5807 CZ PHE B1132 164.718 150.420 160.062 1.00110.23 A C -ATOM 5808 N ARG B1133 164.218 147.822 167.003 1.00113.08 A N -ATOM 5809 CA ARG B1133 164.474 147.584 168.420 1.00113.08 A C -ATOM 5810 C ARG B1133 165.944 147.296 168.679 1.00113.08 A C -ATOM 5811 O ARG B1133 166.439 147.515 169.790 1.00113.08 A O -ATOM 5812 CB ARG B1133 163.603 146.435 168.921 1.00113.08 A C -ATOM 5813 CG ARG B1133 162.122 146.756 168.898 1.00113.08 A C -ATOM 5814 CD ARG B1133 161.846 148.016 169.699 1.00113.08 A C -ATOM 5815 NE ARG B1133 160.547 148.600 169.392 1.00113.08 A N -ATOM 5816 CZ ARG B1133 160.145 149.790 169.818 1.00113.08 A C -ATOM 5817 NH1 ARG B1133 160.915 150.549 170.579 1.00113.08 A N1+ -ATOM 5818 NH2 ARG B1133 158.942 150.231 169.469 1.00113.08 A N -ATOM 5819 N LYS B1134 166.656 146.803 167.668 1.00119.63 A N -ATOM 5820 CA LYS B1134 168.028 146.355 167.877 1.00119.63 A C -ATOM 5821 C LYS B1134 168.971 147.521 168.142 1.00119.63 A C -ATOM 5822 O LYS B1134 169.962 147.371 168.866 1.00119.63 A O -ATOM 5823 CB LYS B1134 168.499 145.548 166.669 1.00119.63 A C -ATOM 5824 CG LYS B1134 167.873 144.169 166.572 1.00119.63 A C -ATOM 5825 CD LYS B1134 167.973 143.619 165.163 1.00119.63 A C -ATOM 5826 CE LYS B1134 166.948 144.266 164.245 1.00119.63 A C -ATOM 5827 NZ LYS B1134 165.560 143.902 164.635 1.00119.63 A N1+ -ATOM 5828 N LEU B1135 168.689 148.682 167.564 1.00119.27 A N -ATOM 5829 CA LEU B1135 169.629 149.790 167.632 1.00119.27 A C -ATOM 5830 C LEU B1135 169.822 150.237 169.080 1.00119.27 A C -ATOM 5831 O LEU B1135 168.840 150.367 169.819 1.00119.27 A O -ATOM 5832 CB LEU B1135 169.145 150.960 166.780 1.00119.27 A C -ATOM 5833 CG LEU B1135 169.612 150.900 165.329 1.00119.27 A C -ATOM 5834 CD1 LEU B1135 169.328 152.210 164.624 1.00119.27 A C -ATOM 5835 CD2 LEU B1135 171.092 150.581 165.280 1.00119.27 A C -ATOM 5836 N PRO B1136 171.059 150.466 169.519 1.00128.34 A N -ATOM 5837 CA PRO B1136 171.292 150.903 170.903 1.00128.34 A C -ATOM 5838 C PRO B1136 170.703 152.286 171.145 1.00128.34 A C -ATOM 5839 O PRO B1136 170.876 153.201 170.337 1.00128.34 A O -ATOM 5840 CB PRO B1136 172.819 150.904 171.022 1.00128.34 A C -ATOM 5841 CG PRO B1136 173.304 150.058 169.884 1.00128.34 A C -ATOM 5842 CD PRO B1136 172.315 150.261 168.785 1.00128.34 A C -ATOM 5843 N GLU B1137 170.022 152.432 172.281 1.00134.89 A N -ATOM 5844 CA GLU B1137 169.261 153.643 172.561 1.00134.89 A C -ATOM 5845 C GLU B1137 170.153 154.876 172.597 1.00134.89 A C -ATOM 5846 O GLU B1137 169.807 155.925 172.044 1.00134.89 A O -ATOM 5847 CB GLU B1137 168.508 153.485 173.887 1.00134.89 A C -ATOM 5848 CG GLU B1137 167.437 154.546 174.144 1.00134.89 A C -ATOM 5849 CD GLU B1137 168.005 155.874 174.614 1.00134.89 A C -ATOM 5850 OE1 GLU B1137 169.130 155.889 175.159 1.00134.89 A O -ATOM 5851 OE2 GLU B1137 167.327 156.907 174.434 1.00134.89 A O1- -ATOM 5852 N GLU B1138 171.300 154.767 173.269 1.00136.04 A N -ATOM 5853 CA GLU B1138 172.173 155.925 173.425 1.00136.04 A C -ATOM 5854 C GLU B1138 172.645 156.446 172.077 1.00136.04 A C -ATOM 5855 O GLU B1138 172.804 157.657 171.891 1.00136.04 A O -ATOM 5856 CB GLU B1138 173.361 155.566 174.315 1.00136.04 A C -ATOM 5857 CG GLU B1138 172.984 155.362 175.770 1.00136.04 A C -ATOM 5858 CD GLU B1138 172.448 156.627 176.416 1.00136.04 A C -ATOM 5859 OE1 GLU B1138 172.904 157.728 176.043 1.00136.04 A O -ATOM 5860 OE2 GLU B1138 171.567 156.521 177.295 1.00136.04 A O1- -ATOM 5861 N VAL B1139 172.859 155.547 171.118 1.00134.45 A N -ATOM 5862 CA VAL B1139 173.274 155.971 169.785 1.00134.45 A C -ATOM 5863 C VAL B1139 172.177 156.790 169.119 1.00134.45 A C -ATOM 5864 O VAL B1139 172.441 157.832 168.505 1.00134.45 A O -ATOM 5865 CB VAL B1139 173.659 154.745 168.941 1.00134.45 A C -ATOM 5866 CG1 VAL B1139 174.261 155.183 167.625 1.00134.45 A C -ATOM 5867 CG2 VAL B1139 174.622 153.873 169.717 1.00134.45 A C -ATOM 5868 N VAL B1140 170.929 156.335 169.230 1.00132.23 A N -ATOM 5869 CA VAL B1140 169.823 157.080 168.645 1.00132.23 A C -ATOM 5870 C VAL B1140 169.659 158.424 169.339 1.00132.23 A C -ATOM 5871 O VAL B1140 169.334 159.430 168.702 1.00132.23 A O -ATOM 5872 CB VAL B1140 168.532 156.248 168.702 1.00132.23 A C -ATOM 5873 CG1 VAL B1140 167.407 156.994 168.030 1.00132.23 A C -ATOM 5874 CG2 VAL B1140 168.749 154.913 168.032 1.00132.23 A C -ATOM 5875 N LYS B1141 169.875 158.464 170.655 1.00136.24 A N -ATOM 5876 CA LYS B1141 169.817 159.735 171.368 1.00136.24 A C -ATOM 5877 C LYS B1141 170.902 160.684 170.875 1.00136.24 A C -ATOM 5878 O LYS B1141 170.659 161.885 170.705 1.00136.24 A O -ATOM 5879 CB LYS B1141 169.946 159.497 172.870 1.00136.24 A C -ATOM 5880 CG LYS B1141 169.888 160.759 173.708 1.00136.24 A C -ATOM 5881 CD LYS B1141 168.536 161.437 173.598 1.00136.24 A C -ATOM 5882 CE LYS B1141 168.470 162.672 174.480 1.00136.24 A C -ATOM 5883 NZ LYS B1141 167.136 163.328 174.420 1.00136.24 A N1+ -ATOM 5884 N LYS B1142 172.106 160.159 170.638 1.00135.42 A N -ATOM 5885 CA LYS B1142 173.178 160.977 170.083 1.00135.42 A C -ATOM 5886 C LYS B1142 172.802 161.512 168.709 1.00135.42 A C -ATOM 5887 O LYS B1142 173.076 162.674 168.389 1.00135.42 A O -ATOM 5888 CB LYS B1142 174.468 160.165 170.006 1.00135.42 A C -ATOM 5889 CG LYS B1142 175.066 159.815 171.354 1.00135.42 A C -ATOM 5890 CD LYS B1142 175.619 161.046 172.045 1.00135.42 A C -ATOM 5891 CE LYS B1142 176.632 161.753 171.163 1.00135.42 A C -ATOM 5892 NZ LYS B1142 177.683 160.818 170.680 1.00135.42 A N1+ -ATOM 5893 N ILE B1143 172.177 160.673 167.882 1.00134.34 A N -ATOM 5894 CA ILE B1143 171.720 161.127 166.572 1.00134.34 A C -ATOM 5895 C ILE B1143 170.695 162.242 166.723 1.00134.34 A C -ATOM 5896 O ILE B1143 170.748 163.256 166.018 1.00134.34 A O -ATOM 5897 CB ILE B1143 171.150 159.948 165.765 1.00134.34 A C -ATOM 5898 CG1 ILE B1143 172.227 158.892 165.534 1.00134.34 A C -ATOM 5899 CG2 ILE B1143 170.598 160.437 164.442 1.00134.34 A C -ATOM 5900 CD1 ILE B1143 171.702 157.617 164.929 1.00134.34 A C -ATOM 5901 N GLU B1144 169.746 162.070 167.645 1.00132.45 A N -ATOM 5902 CA GLU B1144 168.729 163.091 167.870 1.00132.45 A C -ATOM 5903 C GLU B1144 169.335 164.386 168.384 1.00132.45 A C -ATOM 5904 O GLU B1144 168.775 165.463 168.151 1.00132.45 A O -ATOM 5905 CB GLU B1144 167.679 162.587 168.857 1.00132.45 A C -ATOM 5906 CG GLU B1144 166.855 161.424 168.358 1.00132.45 A C -ATOM 5907 CD GLU B1144 165.852 160.951 169.387 1.00132.45 A C -ATOM 5908 OE1 GLU B1144 165.598 161.696 170.356 1.00132.45 A O -ATOM 5909 OE2 GLU B1144 165.319 159.833 169.231 1.00132.45 A O1- -ATOM 5910 N LYS B1145 170.463 164.305 169.093 1.00138.07 A N -ATOM 5911 CA LYS B1145 171.100 165.518 169.592 1.00138.07 A C -ATOM 5912 C LYS B1145 171.494 166.435 168.442 1.00138.07 A C -ATOM 5913 O LYS B1145 171.305 167.654 168.515 1.00138.07 A O -ATOM 5914 CB LYS B1145 172.316 165.162 170.443 1.00138.07 A C -ATOM 5915 CG LYS B1145 172.679 166.219 171.470 1.00138.07 A C -ATOM 5916 CD LYS B1145 173.793 165.736 172.380 1.00138.07 A C -ATOM 5917 CE LYS B1145 173.477 164.363 172.953 1.00138.07 A C -ATOM 5918 NZ LYS B1145 172.165 164.334 173.659 1.00138.07 A N1+ -ATOM 5919 N LYS B1146 172.038 165.867 167.372 1.00138.49 A N -ATOM 5920 CA LYS B1146 172.259 166.630 166.154 1.00138.49 A C -ATOM 5921 C LYS B1146 170.922 166.962 165.507 1.00138.49 A C -ATOM 5922 O LYS B1146 170.051 166.096 165.378 1.00138.49 A O -ATOM 5923 CB LYS B1146 173.133 165.836 165.187 1.00138.49 A C -ATOM 5924 CG LYS B1146 174.564 165.661 165.651 1.00138.49 A C -ATOM 5925 CD LYS B1146 175.414 166.846 165.236 1.00138.49 A C -ATOM 5926 CE LYS B1146 176.609 167.013 166.152 1.00138.49 A C -ATOM 5927 NZ LYS B1146 176.176 167.403 167.520 1.00138.49 A N1+ -ATOM 5928 N ASN B1147 170.753 168.220 165.101 1.00141.69 A N -ATOM 5929 CA ASN B1147 169.575 168.629 164.337 1.00141.69 A C -ATOM 5930 C ASN B1147 169.761 168.259 162.865 1.00141.69 A C -ATOM 5931 O ASN B1147 169.696 169.087 161.958 1.00141.69 A O -ATOM 5932 CB ASN B1147 169.314 170.118 164.513 1.00141.69 A C -ATOM 5933 CG ASN B1147 168.462 170.418 165.730 1.00141.69 A C -ATOM 5934 ND2 ASN B1147 167.990 171.654 165.832 1.00141.69 A N -ATOM 5935 OD1 ASN B1147 168.229 169.546 166.567 1.00141.69 A O -ATOM 5936 N PHE B1148 169.990 166.969 162.646 1.00141.30 A N -ATOM 5937 CA PHE B1148 170.333 166.434 161.336 1.00141.30 A C -ATOM 5938 C PHE B1148 169.128 165.721 160.740 1.00141.30 A C -ATOM 5939 O PHE B1148 168.709 164.680 161.269 1.00141.30 A O -ATOM 5940 CB PHE B1148 171.517 165.477 161.464 1.00141.30 A C -ATOM 5941 CG PHE B1148 172.111 165.067 160.156 1.00141.30 A C -ATOM 5942 CD1 PHE B1148 172.821 165.972 159.387 1.00141.30 A C -ATOM 5943 CD2 PHE B1148 171.982 163.768 159.706 1.00141.30 A C -ATOM 5944 CE1 PHE B1148 173.376 165.589 158.185 1.00141.30 A C -ATOM 5945 CE2 PHE B1148 172.535 163.380 158.506 1.00141.30 A C -ATOM 5946 CZ PHE B1148 173.236 164.290 157.746 1.00141.30 A C -ATOM 5947 N PRO B1149 168.541 166.232 159.658 1.00137.67 A N -ATOM 5948 CA PRO B1149 167.341 165.598 159.100 1.00137.67 A C -ATOM 5949 C PRO B1149 167.625 164.188 158.608 1.00137.67 A C -ATOM 5950 O PRO B1149 168.730 163.868 158.166 1.00137.67 A O -ATOM 5951 CB PRO B1149 166.953 166.528 157.946 1.00137.67 A C -ATOM 5952 CG PRO B1149 168.216 167.237 157.590 1.00137.67 A C -ATOM 5953 CD PRO B1149 168.962 167.406 158.878 1.00137.67 A C -ATOM 5954 N PHE B1150 166.601 163.339 158.694 1.00130.33 A N -ATOM 5955 CA PHE B1150 166.798 161.912 158.465 1.00130.33 A C -ATOM 5956 C PHE B1150 167.159 161.608 157.017 1.00130.33 A C -ATOM 5957 O PHE B1150 167.981 160.723 156.757 1.00130.33 A O -ATOM 5958 CB PHE B1150 165.549 161.139 158.870 1.00130.33 A C -ATOM 5959 CG PHE B1150 165.657 159.663 158.645 1.00130.33 A C -ATOM 5960 CD1 PHE B1150 166.390 158.874 159.509 1.00130.33 A C -ATOM 5961 CD2 PHE B1150 165.025 159.065 157.573 1.00130.33 A C -ATOM 5962 CE1 PHE B1150 166.490 157.517 159.308 1.00130.33 A C -ATOM 5963 CE2 PHE B1150 165.121 157.709 157.367 1.00130.33 A C -ATOM 5964 CZ PHE B1150 165.854 156.934 158.236 1.00130.33 A C -ATOM 5965 N GLU B1151 166.543 162.306 156.061 1.00134.43 A N -ATOM 5966 CA GLU B1151 166.783 161.977 154.659 1.00134.43 A C -ATOM 5967 C GLU B1151 168.237 162.204 154.271 1.00134.43 A C -ATOM 5968 O GLU B1151 168.759 161.512 153.390 1.00134.43 A O -ATOM 5969 CB GLU B1151 165.852 162.787 153.757 1.00134.43 A C -ATOM 5970 CG GLU B1151 166.252 164.240 153.563 1.00134.43 A C -ATOM 5971 CD GLU B1151 166.098 165.076 154.820 1.00134.43 A C -ATOM 5972 OE1 GLU B1151 165.446 164.613 155.779 1.00134.43 A O -ATOM 5973 OE2 GLU B1151 166.632 166.204 154.843 1.00134.43 A O1- -ATOM 5974 N ARG B1152 168.913 163.146 154.931 1.00136.91 A N -ATOM 5975 CA ARG B1152 170.324 163.377 154.654 1.00136.91 A C -ATOM 5976 C ARG B1152 171.184 162.173 155.007 1.00136.91 A C -ATOM 5977 O ARG B1152 172.327 162.086 154.546 1.00136.91 A O -ATOM 5978 CB ARG B1152 170.815 164.605 155.414 1.00136.91 A C -ATOM 5979 CG ARG B1152 170.349 165.928 154.843 1.00136.91 A C -ATOM 5980 CD ARG B1152 170.959 166.192 153.477 1.00136.91 A C -ATOM 5981 NE ARG B1152 172.363 165.803 153.421 1.00136.91 A N -ATOM 5982 CZ ARG B1152 172.840 164.831 152.657 1.00136.91 A C -ATOM 5983 NH1 ARG B1152 172.056 164.151 151.836 1.00136.91 A N1+ -ATOM 5984 NH2 ARG B1152 174.135 164.535 152.714 1.00136.91 A N -ATOM 5985 N LEU B1153 170.668 161.249 155.820 1.00132.25 A N -ATOM 5986 CA LEU B1153 171.382 160.002 156.066 1.00132.25 A C -ATOM 5987 C LEU B1153 171.573 159.205 154.786 1.00132.25 A C -ATOM 5988 O LEU B1153 172.565 158.482 154.651 1.00132.25 A O -ATOM 5989 CB LEU B1153 170.629 159.149 157.088 1.00132.25 A C -ATOM 5990 CG LEU B1153 170.848 159.369 158.585 1.00132.25 A C -ATOM 5991 CD1 LEU B1153 172.316 159.231 158.927 1.00132.25 A C -ATOM 5992 CD2 LEU B1153 170.312 160.713 159.037 1.00132.25 A C -ATOM 5993 N TYR B1154 170.639 159.319 153.841 1.00127.35 A N -ATOM 5994 CA TYR B1154 170.662 158.441 152.675 1.00127.35 A C -ATOM 5995 C TYR B1154 171.911 158.652 151.830 1.00127.35 A C -ATOM 5996 O TYR B1154 172.502 157.684 151.340 1.00127.35 A O -ATOM 5997 CB TYR B1154 169.403 158.651 151.840 1.00127.35 A C -ATOM 5998 CG TYR B1154 168.253 157.775 152.270 1.00127.35 A C -ATOM 5999 CD1 TYR B1154 168.067 156.524 151.704 1.00127.35 A C -ATOM 6000 CD2 TYR B1154 167.363 158.192 153.247 1.00127.35 A C -ATOM 6001 CE1 TYR B1154 167.026 155.716 152.092 1.00127.35 A C -ATOM 6002 CE2 TYR B1154 166.314 157.389 153.642 1.00127.35 A C -ATOM 6003 CZ TYR B1154 166.152 156.151 153.059 1.00127.35 A C -ATOM 6004 OH TYR B1154 165.114 155.338 153.440 1.00127.35 A O -ATOM 6005 N ASP B1155 172.330 159.900 151.645 1.00139.46 A N -ATOM 6006 CA ASP B1155 173.462 160.178 150.772 1.00139.46 A C -ATOM 6007 C ASP B1155 174.810 160.011 151.458 1.00139.46 A C -ATOM 6008 O ASP B1155 175.838 160.053 150.775 1.00139.46 A O -ATOM 6009 CB ASP B1155 173.347 161.593 150.206 1.00139.46 A C -ATOM 6010 CG ASP B1155 172.143 161.759 149.303 1.00139.46 A C -ATOM 6011 OD1 ASP B1155 171.532 160.733 148.937 1.00139.46 A O -ATOM 6012 OD2 ASP B1155 171.804 162.912 148.963 1.00139.46 A O1- -ATOM 6013 N LEU B1156 174.840 159.819 152.772 1.00142.62 A N -ATOM 6014 CA LEU B1156 176.096 159.680 153.493 1.00142.62 A C -ATOM 6015 C LEU B1156 176.525 158.221 153.546 1.00142.62 A C -ATOM 6016 O LEU B1156 175.700 157.322 153.730 1.00142.62 A O -ATOM 6017 CB LEU B1156 175.973 160.238 154.911 1.00142.62 A C -ATOM 6018 CG LEU B1156 175.699 161.737 155.021 1.00142.62 A C -ATOM 6019 CD1 LEU B1156 175.852 162.200 156.458 1.00142.62 A C -ATOM 6020 CD2 LEU B1156 176.629 162.509 154.108 1.00142.62 A C -ATOM 6021 N ASN B1157 177.824 157.993 153.377 1.00148.13 A N -ATOM 6022 CA ASN B1157 178.378 156.654 153.469 1.00148.13 A C -ATOM 6023 C ASN B1157 178.580 156.269 154.933 1.00148.13 A C -ATOM 6024 O ASN B1157 178.461 157.092 155.843 1.00148.13 A O -ATOM 6025 CB ASN B1157 179.691 156.567 152.695 1.00148.13 A C -ATOM 6026 CG ASN B1157 180.129 155.140 152.451 1.00148.13 A C -ATOM 6027 ND2 ASN B1157 181.436 154.923 152.385 1.00148.13 A N -ATOM 6028 OD1 ASN B1157 179.298 154.240 152.335 1.00148.13 A O -ATOM 6029 N HIS B1158 178.891 154.989 155.155 1.00148.48 A N -ATOM 6030 CA HIS B1158 178.974 154.471 156.517 1.00148.48 A C -ATOM 6031 C HIS B1158 180.075 155.157 157.316 1.00148.48 A C -ATOM 6032 O HIS B1158 179.884 155.480 158.494 1.00148.48 A O -ATOM 6033 CB HIS B1158 179.189 152.960 156.490 1.00148.48 A C -ATOM 6034 CG HIS B1158 180.249 152.518 155.532 1.00148.48 A C -ATOM 6035 CD2 HIS B1158 180.164 152.066 154.259 1.00148.48 A C -ATOM 6036 ND1 HIS B1158 181.589 152.512 155.853 1.00148.48 A N -ATOM 6037 CE1 HIS B1158 182.284 152.074 154.819 1.00148.48 A C -ATOM 6038 NE2 HIS B1158 181.444 151.798 153.838 1.00148.48 A N -ATOM 6039 N ASN B1159 181.237 155.378 156.700 1.00149.04 A N -ATOM 6040 CA ASN B1159 182.316 156.065 157.401 1.00149.04 A C -ATOM 6041 C ASN B1159 181.922 157.494 157.751 1.00149.04 A C -ATOM 6042 O ASN B1159 182.212 157.978 158.853 1.00149.04 A O -ATOM 6043 CB ASN B1159 183.580 156.050 156.546 1.00149.04 A C -ATOM 6044 CG ASN B1159 183.928 154.664 156.058 1.00149.04 A C -ATOM 6045 ND2 ASN B1159 184.276 154.557 154.781 1.00149.04 A N -ATOM 6046 OD1 ASN B1159 183.873 153.696 156.815 1.00149.04 A O -ATOM 6047 N GLU B1160 181.260 158.184 156.820 1.00151.88 A N -ATOM 6048 CA GLU B1160 180.794 159.539 157.091 1.00151.88 A C -ATOM 6049 C GLU B1160 179.766 159.549 158.212 1.00151.88 A C -ATOM 6050 O GLU B1160 179.783 160.437 159.071 1.00151.88 A O -ATOM 6051 CB GLU B1160 180.214 160.156 155.820 1.00151.88 A C -ATOM 6052 CG GLU B1160 181.256 160.596 154.799 1.00151.88 A C -ATOM 6053 CD GLU B1160 181.960 159.436 154.114 1.00151.88 A C -ATOM 6054 OE1 GLU B1160 181.645 158.267 154.421 1.00151.88 A O -ATOM 6055 OE2 GLU B1160 182.834 159.697 153.262 1.00151.88 A O1- -ATOM 6056 N ILE B1161 178.864 158.567 158.222 1.00152.00 A N -ATOM 6057 CA ILE B1161 177.884 158.465 159.300 1.00152.00 A C -ATOM 6058 C ILE B1161 178.589 158.272 160.635 1.00152.00 A C -ATOM 6059 O ILE B1161 178.268 158.932 161.632 1.00152.00 A O -ATOM 6060 CB ILE B1161 176.898 157.319 159.016 1.00152.00 A C -ATOM 6061 CG1 ILE B1161 176.007 157.664 157.825 1.00152.00 A C -ATOM 6062 CG2 ILE B1161 176.061 157.020 160.242 1.00152.00 A C -ATOM 6063 CD1 ILE B1161 175.105 156.534 157.401 1.00152.00 A C -ATOM 6064 N GLY B1162 179.570 157.370 160.668 1.00155.25 A N -ATOM 6065 CA GLY B1162 180.276 157.105 161.908 1.00155.25 A C -ATOM 6066 C GLY B1162 181.028 158.315 162.424 1.00155.25 A C -ATOM 6067 O GLY B1162 181.024 158.594 163.625 1.00155.25 A O -ATOM 6068 N GLU B1163 181.683 159.054 161.526 1.00157.02 A N -ATOM 6069 CA GLU B1163 182.413 160.236 161.972 1.00157.02 A C -ATOM 6070 C GLU B1163 181.466 161.368 162.351 1.00157.02 A C -ATOM 6071 O GLU B1163 181.794 162.179 163.224 1.00157.02 A O -ATOM 6072 CB GLU B1163 183.411 160.686 160.902 1.00157.02 A C -ATOM 6073 CG GLU B1163 182.799 161.137 159.590 1.00157.02 A C -ATOM 6074 CD GLU B1163 182.459 162.614 159.577 1.00157.02 A C -ATOM 6075 OE1 GLU B1163 183.012 163.359 160.413 1.00157.02 A O -ATOM 6076 OE2 GLU B1163 181.638 163.028 158.732 1.00157.02 A O1- -ATOM 6077 N LEU B1164 180.296 161.447 161.711 1.00153.59 A N -ATOM 6078 CA LEU B1164 179.298 162.428 162.118 1.00153.59 A C -ATOM 6079 C LEU B1164 178.781 162.132 163.517 1.00153.59 A C -ATOM 6080 O LEU B1164 178.620 163.047 164.333 1.00153.59 A O -ATOM 6081 CB LEU B1164 178.146 162.451 161.116 1.00153.59 A C -ATOM 6082 CG LEU B1164 176.938 163.307 161.501 1.00153.59 A C -ATOM 6083 CD1 LEU B1164 177.335 164.765 161.657 1.00153.59 A C -ATOM 6084 CD2 LEU B1164 175.829 163.158 160.475 1.00153.59 A C -ATOM 6085 N ILE B1165 178.512 160.857 163.813 1.00154.10 A N -ATOM 6086 CA ILE B1165 178.082 160.466 165.149 1.00154.10 A C -ATOM 6087 C ILE B1165 179.262 160.228 166.079 1.00154.10 A C -ATOM 6088 O ILE B1165 179.059 159.965 167.272 1.00154.10 A O -ATOM 6089 CB ILE B1165 177.184 159.214 165.079 1.00154.10 A C -ATOM 6090 CG1 ILE B1165 176.276 159.134 166.305 1.00154.10 A C -ATOM 6091 CG2 ILE B1165 178.028 157.955 164.952 1.00154.10 A C -ATOM 6092 CD1 ILE B1165 175.432 160.367 166.506 1.00154.10 A C -ATOM 6093 N ARG B1166 180.488 160.310 165.567 1.00157.92 A N -ATOM 6094 CA ARG B1166 181.726 160.134 166.321 1.00157.92 A C -ATOM 6095 C ARG B1166 181.897 158.720 166.856 1.00157.92 A C -ATOM 6096 O ARG B1166 182.837 158.461 167.617 1.00157.92 A O -ATOM 6097 CB ARG B1166 181.832 161.144 167.469 1.00157.92 A C -ATOM 6098 CG ARG B1166 181.716 162.586 167.020 1.00157.92 A C -ATOM 6099 CD ARG B1166 183.021 163.092 166.428 1.00157.92 A C -ATOM 6100 NE ARG B1166 182.830 164.326 165.675 1.00157.92 A N -ATOM 6101 CZ ARG B1166 182.603 165.512 166.222 1.00157.92 A C -ATOM 6102 NH1 ARG B1166 182.517 165.666 167.533 1.00157.92 A N1+ -ATOM 6103 NH2 ARG B1166 182.454 166.572 165.433 1.00157.92 A N -ATOM 6104 N MET B1167 181.018 157.791 166.480 1.00155.34 A N -ATOM 6105 CA MET B1167 181.132 156.385 166.859 1.00155.34 A C -ATOM 6106 C MET B1167 181.300 155.564 165.585 1.00155.34 A C -ATOM 6107 O MET B1167 180.359 154.901 165.128 1.00155.34 A O -ATOM 6108 CB MET B1167 179.920 155.909 167.657 1.00155.34 A C -ATOM 6109 CG MET B1167 179.336 156.937 168.618 1.00155.34 A C -ATOM 6110 SD MET B1167 180.537 157.758 169.688 1.00155.34 A S -ATOM 6111 CE MET B1167 181.377 156.365 170.438 1.00155.34 A C -ATOM 6112 N PRO B1168 182.490 155.596 164.980 1.00152.93 A N -ATOM 6113 CA PRO B1168 182.686 154.886 163.708 1.00152.93 A C -ATOM 6114 C PRO B1168 182.580 153.379 163.827 1.00152.93 A C -ATOM 6115 O PRO B1168 182.336 152.716 162.811 1.00152.93 A O -ATOM 6116 CB PRO B1168 184.097 155.311 163.287 1.00152.93 A C -ATOM 6117 CG PRO B1168 184.785 155.605 164.576 1.00152.93 A C -ATOM 6118 CD PRO B1168 183.737 156.206 165.470 1.00152.93 A C -ATOM 6119 N LYS B1169 182.738 152.822 165.031 1.00153.89 A N -ATOM 6120 CA LYS B1169 182.799 151.372 165.182 1.00153.89 A C -ATOM 6121 C LYS B1169 181.534 150.703 164.659 1.00153.89 A C -ATOM 6122 O LYS B1169 181.604 149.683 163.965 1.00153.89 A O -ATOM 6123 CB LYS B1169 183.029 151.005 166.649 1.00153.89 A C -ATOM 6124 CG LYS B1169 184.485 151.052 167.097 1.00153.89 A C -ATOM 6125 CD LYS B1169 185.017 152.475 167.188 1.00153.89 A C -ATOM 6126 CE LYS B1169 184.198 153.310 168.159 1.00153.89 A C -ATOM 6127 NZ LYS B1169 184.730 154.695 168.284 1.00153.89 A N1+ -ATOM 6128 N MET B1170 180.371 151.263 164.977 1.00145.91 A N -ATOM 6129 CA MET B1170 179.104 150.766 164.468 1.00145.91 A C -ATOM 6130 C MET B1170 178.596 151.582 163.291 1.00145.91 A C -ATOM 6131 O MET B1170 177.453 151.389 162.864 1.00145.91 A O -ATOM 6132 CB MET B1170 178.059 150.750 165.581 1.00145.91 A C -ATOM 6133 CG MET B1170 177.685 152.127 166.088 1.00145.91 A C -ATOM 6134 SD MET B1170 176.561 152.039 167.489 1.00145.91 A S -ATOM 6135 CE MET B1170 177.624 151.314 168.735 1.00145.91 A C -ATOM 6136 N GLY B1171 179.422 152.486 162.757 1.00143.23 A N -ATOM 6137 CA GLY B1171 178.966 153.360 161.691 1.00143.23 A C -ATOM 6138 C GLY B1171 178.458 152.611 160.478 1.00143.23 A C -ATOM 6139 O GLY B1171 177.621 153.126 159.732 1.00143.23 A O -ATOM 6140 N LYS B1172 178.954 151.394 160.257 1.00135.95 A N -ATOM 6141 CA LYS B1172 178.435 150.582 159.165 1.00135.95 A C -ATOM 6142 C LYS B1172 177.036 150.068 159.480 1.00135.95 A C -ATOM 6143 O LYS B1172 176.131 150.154 158.642 1.00135.95 A O -ATOM 6144 CB LYS B1172 179.387 149.423 158.880 1.00135.95 A C -ATOM 6145 CG LYS B1172 180.777 149.868 158.464 1.00135.95 A C -ATOM 6146 CD LYS B1172 181.708 148.682 158.283 1.00135.95 A C -ATOM 6147 CE LYS B1172 183.096 149.129 157.851 1.00135.95 A C -ATOM 6148 NZ LYS B1172 184.039 147.981 157.734 1.00135.95 A N1+ -ATOM 6149 N THR B1173 176.835 149.555 160.695 1.00130.43 A N -ATOM 6150 CA THR B1173 175.555 148.944 161.038 1.00130.43 A C -ATOM 6151 C THR B1173 174.415 149.937 160.882 1.00130.43 A C -ATOM 6152 O THR B1173 173.386 149.627 160.269 1.00130.43 A O -ATOM 6153 CB THR B1173 175.598 148.405 162.463 1.00130.43 A C -ATOM 6154 CG2 THR B1173 176.604 147.280 162.564 1.00130.43 A C -ATOM 6155 OG1 THR B1173 175.971 149.459 163.358 1.00130.43 A O -ATOM 6156 N ILE B1174 174.595 151.150 161.407 1.00125.41 A N -ATOM 6157 CA ILE B1174 173.584 152.187 161.241 1.00125.41 A C -ATOM 6158 C ILE B1174 173.285 152.394 159.768 1.00125.41 A C -ATOM 6159 O ILE B1174 172.120 152.485 159.362 1.00125.41 A O -ATOM 6160 CB ILE B1174 174.046 153.492 161.908 1.00125.41 A C -ATOM 6161 CG1 ILE B1174 174.334 153.254 163.384 1.00125.41 A C -ATOM 6162 CG2 ILE B1174 172.995 154.564 161.745 1.00125.41 A C -ATOM 6163 CD1 ILE B1174 174.918 154.452 164.074 1.00125.41 A C -ATOM 6164 N HIS B1175 174.331 152.443 158.941 1.00126.25 A N -ATOM 6165 CA HIS B1175 174.136 152.570 157.504 1.00126.25 A C -ATOM 6166 C HIS B1175 173.198 151.489 156.994 1.00126.25 A C -ATOM 6167 O HIS B1175 172.251 151.772 156.253 1.00126.25 A O -ATOM 6168 CB HIS B1175 175.480 152.499 156.786 1.00126.25 A C -ATOM 6169 CG HIS B1175 175.366 152.304 155.307 1.00126.25 A C -ATOM 6170 CD2 HIS B1175 175.368 153.194 154.287 1.00126.25 A C -ATOM 6171 ND1 HIS B1175 175.234 151.060 154.731 1.00126.25 A N -ATOM 6172 CE1 HIS B1175 175.158 151.191 153.419 1.00126.25 A C -ATOM 6173 NE2 HIS B1175 175.237 152.476 153.123 1.00126.25 A N -ATOM 6174 N LYS B1176 173.430 150.244 157.412 1.00119.89 A N -ATOM 6175 CA LYS B1176 172.534 149.162 157.023 1.00119.89 A C -ATOM 6176 C LYS B1176 171.093 149.509 157.364 1.00119.89 A C -ATOM 6177 O LYS B1176 170.203 149.435 156.508 1.00119.89 A O -ATOM 6178 CB LYS B1176 172.944 147.863 157.713 1.00119.89 A C -ATOM 6179 CG LYS B1176 172.029 146.701 157.403 1.00119.89 A C -ATOM 6180 CD LYS B1176 171.656 145.939 158.661 1.00119.89 A C -ATOM 6181 CE LYS B1176 172.842 145.197 159.249 1.00119.89 A C -ATOM 6182 NZ LYS B1176 172.435 144.366 160.415 1.00119.89 A N1+ -ATOM 6183 N TYR B1177 170.857 149.951 158.599 1.00117.48 A N -ATOM 6184 CA TYR B1177 169.498 150.280 159.004 1.00117.48 A C -ATOM 6185 C TYR B1177 168.940 151.426 158.176 1.00117.48 A C -ATOM 6186 O TYR B1177 167.742 151.455 157.875 1.00117.48 A O -ATOM 6187 CB TYR B1177 169.461 150.608 160.492 1.00117.48 A C -ATOM 6188 CG TYR B1177 169.508 149.376 161.353 1.00117.48 A C -ATOM 6189 CD1 TYR B1177 168.429 148.511 161.406 1.00117.48 A C -ATOM 6190 CD2 TYR B1177 170.631 149.072 162.103 1.00117.48 A C -ATOM 6191 CE1 TYR B1177 168.463 147.382 162.184 1.00117.48 A C -ATOM 6192 CE2 TYR B1177 170.673 147.942 162.887 1.00117.48 A C -ATOM 6193 CZ TYR B1177 169.585 147.102 162.922 1.00117.48 A C -ATOM 6194 OH TYR B1177 169.619 145.973 163.701 1.00117.48 A O -ATOM 6195 N VAL B1178 169.796 152.365 157.772 1.00114.31 A N -ATOM 6196 CA VAL B1178 169.332 153.444 156.908 1.00114.31 A C -ATOM 6197 C VAL B1178 168.746 152.871 155.627 1.00114.31 A C -ATOM 6198 O VAL B1178 167.691 153.306 155.156 1.00114.31 A O -ATOM 6199 CB VAL B1178 170.471 154.432 156.619 1.00114.31 A C -ATOM 6200 CG1 VAL B1178 170.176 155.213 155.358 1.00114.31 A C -ATOM 6201 CG2 VAL B1178 170.630 155.374 157.782 1.00114.31 A C -ATOM 6202 N HIS B1179 169.408 151.868 155.061 1.00113.53 A N -ATOM 6203 CA HIS B1179 168.904 151.255 153.840 1.00113.53 A C -ATOM 6204 C HIS B1179 167.858 150.188 154.110 1.00113.53 A C -ATOM 6205 O HIS B1179 167.369 149.569 153.161 1.00113.53 A O -ATOM 6206 CB HIS B1179 170.061 150.678 153.030 1.00113.53 A C -ATOM 6207 CG HIS B1179 170.960 151.723 152.449 1.00113.53 A C -ATOM 6208 CD2 HIS B1179 171.967 152.439 153.000 1.00113.53 A C -ATOM 6209 ND1 HIS B1179 170.858 152.149 151.143 1.00113.53 A N -ATOM 6210 CE1 HIS B1179 171.770 153.075 150.912 1.00113.53 A C -ATOM 6211 NE2 HIS B1179 172.456 153.270 152.023 1.00113.53 A N -ATOM 6212 N LEU B1180 167.512 149.954 155.373 1.00109.04 A N -ATOM 6213 CA LEU B1180 166.389 149.093 155.708 1.00109.04 A C -ATOM 6214 C LEU B1180 165.088 149.860 155.872 1.00109.04 A C -ATOM 6215 O LEU B1180 164.019 149.243 155.884 1.00109.04 A O -ATOM 6216 CB LEU B1180 166.683 148.321 156.994 1.00109.04 A C -ATOM 6217 CG LEU B1180 167.689 147.182 156.871 1.00109.04 A C -ATOM 6218 CD1 LEU B1180 168.056 146.660 158.239 1.00109.04 A C -ATOM 6219 CD2 LEU B1180 167.094 146.076 156.036 1.00109.04 A C -ATOM 6220 N PHE B1181 165.152 151.175 156.000 1.00103.09 A N -ATOM 6221 CA PHE B1181 163.944 151.969 156.158 1.00103.09 A C -ATOM 6222 C PHE B1181 163.183 152.011 154.841 1.00103.09 A C -ATOM 6223 O PHE B1181 163.783 152.288 153.798 1.00103.09 A O -ATOM 6224 CB PHE B1181 164.299 153.377 156.603 1.00103.09 A C -ATOM 6225 CG PHE B1181 163.180 154.097 157.277 1.00103.09 A C -ATOM 6226 CD1 PHE B1181 162.965 153.943 158.628 1.00103.09 A C -ATOM 6227 CD2 PHE B1181 162.351 154.938 156.567 1.00103.09 A C -ATOM 6228 CE1 PHE B1181 161.948 154.608 159.255 1.00103.09 A C -ATOM 6229 CE2 PHE B1181 161.328 155.606 157.194 1.00103.09 A C -ATOM 6230 CZ PHE B1181 161.127 155.439 158.539 1.00103.09 A C -ATOM 6231 N PRO B1182 161.880 151.739 154.839 1.00 98.16 A N -ATOM 6232 CA PRO B1182 161.134 151.731 153.577 1.00 98.16 A C -ATOM 6233 C PRO B1182 161.179 153.088 152.896 1.00 98.16 A C -ATOM 6234 O PRO B1182 161.106 154.134 153.542 1.00 98.16 A O -ATOM 6235 CB PRO B1182 159.712 151.367 154.008 1.00 98.16 A C -ATOM 6236 CG PRO B1182 159.875 150.689 155.312 1.00 98.16 A C -ATOM 6237 CD PRO B1182 161.032 151.361 155.976 1.00 98.16 A C -ATOM 6238 N LYS B1183 161.297 153.060 151.574 1.00100.33 A N -ATOM 6239 CA LYS B1183 161.374 154.277 150.784 1.00100.33 A C -ATOM 6240 C LYS B1183 161.042 153.927 149.345 1.00100.33 A C -ATOM 6241 O LYS B1183 161.529 152.925 148.821 1.00100.33 A O -ATOM 6242 CB LYS B1183 162.764 154.913 150.872 1.00100.33 A C -ATOM 6243 CG LYS B1183 162.997 156.032 149.878 1.00100.33 A C -ATOM 6244 CD LYS B1183 164.396 156.599 150.016 1.00100.33 A C -ATOM 6245 CE LYS B1183 164.682 157.638 148.951 1.00100.33 A C -ATOM 6246 NZ LYS B1183 164.618 157.048 147.590 1.00100.33 A N1+ -ATOM 6247 N LEU B1184 160.215 154.752 148.716 1.00 96.42 A N -ATOM 6248 CA LEU B1184 159.774 154.513 147.355 1.00 96.42 A C -ATOM 6249 C LEU B1184 160.127 155.702 146.475 1.00 96.42 A C -ATOM 6250 O LEU B1184 160.295 156.828 146.949 1.00 96.42 A O -ATOM 6251 CB LEU B1184 158.266 154.260 147.305 1.00 96.42 A C -ATOM 6252 CG LEU B1184 157.766 153.226 148.305 1.00 96.42 A C -ATOM 6253 CD1 LEU B1184 156.272 153.055 148.189 1.00 96.42 A C -ATOM 6254 CD2 LEU B1184 158.462 151.906 148.077 1.00 96.42 A C -ATOM 6255 N GLU B1185 160.246 155.437 145.180 1.00102.95 A N -ATOM 6256 CA GLU B1185 160.422 156.477 144.180 1.00102.95 A C -ATOM 6257 C GLU B1185 159.191 156.497 143.290 1.00102.95 A C -ATOM 6258 O GLU B1185 158.726 155.443 142.845 1.00102.95 A O -ATOM 6259 CB GLU B1185 161.682 156.244 143.351 1.00102.95 A C -ATOM 6260 CG GLU B1185 162.918 155.997 144.185 1.00102.95 A C -ATOM 6261 CD GLU B1185 164.194 156.166 143.390 1.00102.95 A C -ATOM 6262 OE1 GLU B1185 164.310 157.177 142.667 1.00102.95 A O -ATOM 6263 OE2 GLU B1185 165.078 155.289 143.485 1.00102.95 A O1- -ATOM 6264 N LEU B1186 158.665 157.690 143.041 1.00 94.14 A N -ATOM 6265 CA LEU B1186 157.400 157.852 142.349 1.00 94.14 A C -ATOM 6266 C LEU B1186 157.610 158.574 141.029 1.00 94.14 A C -ATOM 6267 O LEU B1186 158.377 159.538 140.951 1.00 94.14 A O -ATOM 6268 CB LEU B1186 156.409 158.620 143.212 1.00 94.14 A C -ATOM 6269 CG LEU B1186 156.106 157.953 144.545 1.00 94.14 A C -ATOM 6270 CD1 LEU B1186 155.101 158.759 145.327 1.00 94.14 A C -ATOM 6271 CD2 LEU B1186 155.586 156.557 144.300 1.00 94.14 A C -ATOM 6272 N SER B1187 156.933 158.094 139.993 1.00 93.51 A N -ATOM 6273 CA SER B1187 156.855 158.807 138.728 1.00 93.51 A C -ATOM 6274 C SER B1187 155.408 158.831 138.270 1.00 93.51 A C -ATOM 6275 O SER B1187 154.659 157.888 138.521 1.00 93.51 A O -ATOM 6276 CB SER B1187 157.742 158.164 137.669 1.00 93.51 A C -ATOM 6277 OG SER B1187 157.674 156.756 137.755 1.00 93.51 A O -ATOM 6278 N VAL B1188 155.012 159.912 137.606 1.00 93.35 A N -ATOM 6279 CA VAL B1188 153.617 160.140 137.257 1.00 93.35 A C -ATOM 6280 C VAL B1188 153.518 160.474 135.778 1.00 93.35 A C -ATOM 6281 O VAL B1188 154.207 161.376 135.293 1.00 93.35 A O -ATOM 6282 CB VAL B1188 152.999 161.268 138.098 1.00 93.35 A C -ATOM 6283 CG1 VAL B1188 151.707 161.719 137.477 1.00 93.35 A C -ATOM 6284 CG2 VAL B1188 152.758 160.793 139.506 1.00 93.35 A C -ATOM 6285 N HIS B1189 152.644 159.761 135.071 1.00 97.12 A N -ATOM 6286 CA HIS B1189 152.326 160.036 133.676 1.00 97.12 A C -ATOM 6287 C HIS B1189 150.830 160.293 133.576 1.00 97.12 A C -ATOM 6288 O HIS B1189 150.028 159.387 133.818 1.00 97.12 A O -ATOM 6289 CB HIS B1189 152.736 158.866 132.783 1.00 97.12 A C -ATOM 6290 CG HIS B1189 152.478 159.094 131.329 1.00 97.12 A C -ATOM 6291 CD2 HIS B1189 151.805 158.355 130.417 1.00 97.12 A C -ATOM 6292 ND1 HIS B1189 152.951 160.199 130.655 1.00 97.12 A N -ATOM 6293 CE1 HIS B1189 152.576 160.133 129.391 1.00 97.12 A C -ATOM 6294 NE2 HIS B1189 151.880 159.024 129.220 1.00 97.12 A N -ATOM 6295 N LEU B1190 150.455 161.517 133.227 1.00 89.83 A N -ATOM 6296 CA LEU B1190 149.059 161.925 133.224 1.00 89.83 A C -ATOM 6297 C LEU B1190 148.576 162.148 131.800 1.00 89.83 A C -ATOM 6298 O LEU B1190 149.317 162.654 130.953 1.00 89.83 A O -ATOM 6299 CB LEU B1190 148.856 163.192 134.053 1.00 89.83 A C -ATOM 6300 CG LEU B1190 149.688 164.409 133.670 1.00 89.83 A C -ATOM 6301 CD1 LEU B1190 148.924 165.322 132.734 1.00 89.83 A C -ATOM 6302 CD2 LEU B1190 150.100 165.163 134.908 1.00 89.83 A C -ATOM 6303 N GLN B1191 147.330 161.761 131.541 1.00 87.62 A N -ATOM 6304 CA GLN B1191 146.723 161.926 130.234 1.00 87.62 A C -ATOM 6305 C GLN B1191 145.312 162.464 130.423 1.00 87.62 A C -ATOM 6306 O GLN B1191 144.510 161.850 131.143 1.00 87.62 A O -ATOM 6307 CB GLN B1191 146.691 160.599 129.478 1.00 87.62 A C -ATOM 6308 CG GLN B1191 148.053 160.003 129.230 1.00 87.62 A C -ATOM 6309 CD GLN B1191 147.994 158.519 128.967 1.00 87.62 A C -ATOM 6310 NE2 GLN B1191 149.130 157.937 128.617 1.00 87.62 A N -ATOM 6311 OE1 GLN B1191 146.939 157.899 129.080 1.00 87.62 A O -ATOM 6312 N PRO B1192 144.971 163.585 129.823 1.00 81.50 A N -ATOM 6313 CA PRO B1192 143.604 164.090 129.960 1.00 81.50 A C -ATOM 6314 C PRO B1192 142.618 163.261 129.163 1.00 81.50 A C -ATOM 6315 O PRO B1192 142.586 163.349 127.935 1.00 81.50 A O -ATOM 6316 CB PRO B1192 143.698 165.517 129.412 1.00 81.50 A C -ATOM 6317 CG PRO B1192 145.136 165.834 129.395 1.00 81.50 A C -ATOM 6318 CD PRO B1192 145.843 164.554 129.151 1.00 81.50 A C -ATOM 6319 N ILE B1193 141.811 162.455 129.847 1.00 85.04 A N -ATOM 6320 CA ILE B1193 140.813 161.648 129.153 1.00 85.04 A C -ATOM 6321 C ILE B1193 139.721 162.541 128.581 1.00 85.04 A C -ATOM 6322 O ILE B1193 139.405 162.483 127.392 1.00 85.04 A O -ATOM 6323 CB ILE B1193 140.225 160.589 130.093 1.00 85.04 A C -ATOM 6324 CG1 ILE B1193 141.303 159.599 130.508 1.00 85.04 A C -ATOM 6325 CG2 ILE B1193 139.091 159.870 129.413 1.00 85.04 A C -ATOM 6326 CD1 ILE B1193 141.941 158.885 129.351 1.00 85.04 A C -ATOM 6327 N THR B1194 139.125 163.372 129.429 1.00 85.90 A N -ATOM 6328 CA THR B1194 138.116 164.320 128.980 1.00 85.90 A C -ATOM 6329 C THR B1194 138.451 165.713 129.480 1.00 85.90 A C -ATOM 6330 O THR B1194 139.550 165.957 129.979 1.00 85.90 A O -ATOM 6331 CB THR B1194 136.724 163.945 129.480 1.00 85.90 A C -ATOM 6332 CG2 THR B1194 136.528 162.450 129.458 1.00 85.90 A C -ATOM 6333 OG1 THR B1194 136.566 164.416 130.823 1.00 85.90 A O -ATOM 6334 N ARG B1195 137.506 166.634 129.343 1.00 86.13 A N -ATOM 6335 CA ARG B1195 137.700 167.992 129.829 1.00 86.13 A C -ATOM 6336 C ARG B1195 137.688 168.056 131.349 1.00 86.13 A C -ATOM 6337 O ARG B1195 138.349 168.918 131.935 1.00 86.13 A O -ATOM 6338 CB ARG B1195 136.617 168.900 129.240 1.00 86.13 A C -ATOM 6339 CG ARG B1195 136.346 170.170 130.010 1.00 86.13 A C -ATOM 6340 CD ARG B1195 137.392 171.223 129.742 1.00 86.13 A C -ATOM 6341 NE ARG B1195 137.456 171.581 128.334 1.00 86.13 A N -ATOM 6342 CZ ARG B1195 138.033 172.682 127.877 1.00 86.13 A C -ATOM 6343 NH1 ARG B1195 138.567 173.571 128.694 1.00 86.13 A N1+ -ATOM 6344 NH2 ARG B1195 138.074 172.897 126.569 1.00 86.13 A N -ATOM 6345 N SER B1196 136.973 167.143 132.003 1.00 87.08 A N -ATOM 6346 CA SER B1196 136.768 167.217 133.440 1.00 87.08 A C -ATOM 6347 C SER B1196 137.554 166.197 134.248 1.00 87.08 A C -ATOM 6348 O SER B1196 137.708 166.392 135.456 1.00 87.08 A O -ATOM 6349 CB SER B1196 135.280 167.050 133.771 1.00 87.08 A C -ATOM 6350 OG SER B1196 135.105 166.822 135.155 1.00 87.08 A O -ATOM 6351 N THR B1197 138.042 165.120 133.637 1.00 85.15 A N -ATOM 6352 CA THR B1197 138.755 164.084 134.370 1.00 85.15 A C -ATOM 6353 C THR B1197 140.084 163.783 133.696 1.00 85.15 A C -ATOM 6354 O THR B1197 140.248 163.993 132.495 1.00 85.15 A O -ATOM 6355 CB THR B1197 137.947 162.799 134.460 1.00 85.15 A C -ATOM 6356 CG2 THR B1197 136.552 163.093 134.956 1.00 85.15 A C -ATOM 6357 OG1 THR B1197 137.863 162.205 133.163 1.00 85.15 A O -ATOM 6358 N LEU B1198 141.030 163.280 134.480 1.00 84.38 A N -ATOM 6359 CA LEU B1198 142.329 162.860 133.984 1.00 84.38 A C -ATOM 6360 C LEU B1198 142.511 161.373 134.235 1.00 84.38 A C -ATOM 6361 O LEU B1198 141.700 160.725 134.897 1.00 84.38 A O -ATOM 6362 CB LEU B1198 143.466 163.631 134.658 1.00 84.38 A C -ATOM 6363 CG LEU B1198 143.418 165.152 134.643 1.00 84.38 A C -ATOM 6364 CD1 LEU B1198 144.773 165.694 135.030 1.00 84.38 A C -ATOM 6365 CD2 LEU B1198 143.015 165.654 133.279 1.00 84.38 A C -ATOM 6366 N LYS B1199 143.601 160.834 133.703 1.00 87.41 A N -ATOM 6367 CA LYS B1199 144.002 159.457 133.957 1.00 87.41 A C -ATOM 6368 C LYS B1199 145.474 159.495 134.314 1.00 87.41 A C -ATOM 6369 O LYS B1199 146.311 159.815 133.464 1.00 87.41 A O -ATOM 6370 CB LYS B1199 143.755 158.568 132.742 1.00 87.41 A C -ATOM 6371 CG LYS B1199 144.329 157.174 132.852 1.00 87.41 A C -ATOM 6372 CD LYS B1199 144.060 156.389 131.579 1.00 87.41 A C -ATOM 6373 CE LYS B1199 144.567 154.966 131.683 1.00 87.41 A C -ATOM 6374 NZ LYS B1199 146.028 154.938 131.942 1.00 87.41 A N1+ -ATOM 6375 N VAL B1200 145.790 159.200 135.567 1.00 88.63 A N -ATOM 6376 CA VAL B1200 147.145 159.297 136.078 1.00 88.63 A C -ATOM 6377 C VAL B1200 147.654 157.886 136.316 1.00 88.63 A C -ATOM 6378 O VAL B1200 147.032 157.108 137.053 1.00 88.63 A O -ATOM 6379 CB VAL B1200 147.204 160.130 137.364 1.00 88.63 A C -ATOM 6380 CG1 VAL B1200 148.558 159.996 137.989 1.00 88.63 A C -ATOM 6381 CG2 VAL B1200 146.915 161.580 137.058 1.00 88.63 A C -ATOM 6382 N GLU B1201 148.775 157.556 135.684 1.00 97.77 A N -ATOM 6383 CA GLU B1201 149.483 156.313 135.928 1.00 97.77 A C -ATOM 6384 C GLU B1201 150.682 156.615 136.809 1.00 97.77 A C -ATOM 6385 O GLU B1201 151.510 157.468 136.472 1.00 97.77 A O -ATOM 6386 CB GLU B1201 149.946 155.667 134.624 1.00 97.77 A C -ATOM 6387 CG GLU B1201 148.927 155.707 133.510 1.00 97.77 A C -ATOM 6388 CD GLU B1201 149.371 154.918 132.296 1.00 97.77 A C -ATOM 6389 OE1 GLU B1201 150.320 154.116 132.422 1.00 97.77 A O -ATOM 6390 OE2 GLU B1201 148.774 155.101 131.215 1.00 97.77 A O1- -ATOM 6391 N LEU B1202 150.770 155.917 137.930 1.00 93.92 A N -ATOM 6392 CA LEU B1202 151.807 156.124 138.922 1.00 93.92 A C -ATOM 6393 C LEU B1202 152.708 154.902 138.938 1.00 93.92 A C -ATOM 6394 O LEU B1202 152.227 153.774 139.074 1.00 93.92 A O -ATOM 6395 CB LEU B1202 151.182 156.354 140.298 1.00 93.92 A C -ATOM 6396 CG LEU B1202 152.098 156.469 141.507 1.00 93.92 A C -ATOM 6397 CD1 LEU B1202 153.043 157.630 141.329 1.00 93.92 A C -ATOM 6398 CD2 LEU B1202 151.271 156.652 142.756 1.00 93.92 A C -ATOM 6399 N THR B1203 154.003 155.125 138.780 1.00 95.48 A N -ATOM 6400 CA THR B1203 154.994 154.065 138.845 1.00 95.48 A C -ATOM 6401 C THR B1203 155.729 154.180 140.169 1.00 95.48 A C -ATOM 6402 O THR B1203 156.316 155.227 140.473 1.00 95.48 A O -ATOM 6403 CB THR B1203 155.968 154.139 137.675 1.00 95.48 A C -ATOM 6404 CG2 THR B1203 157.240 153.392 138.002 1.00 95.48 A C -ATOM 6405 OG1 THR B1203 155.363 153.555 136.516 1.00 95.48 A O -ATOM 6406 N ILE B1204 155.683 153.102 140.944 1.00 96.45 A N -ATOM 6407 CA ILE B1204 156.297 153.011 142.258 1.00 96.45 A C -ATOM 6408 C ILE B1204 157.490 152.079 142.147 1.00 96.45 A C -ATOM 6409 O ILE B1204 157.355 150.943 141.672 1.00 96.45 A O -ATOM 6410 CB ILE B1204 155.300 152.491 143.305 1.00 96.45 A C -ATOM 6411 CG1 ILE B1204 154.056 153.370 143.336 1.00 96.45 A C -ATOM 6412 CG2 ILE B1204 155.941 152.439 144.666 1.00 96.45 A C -ATOM 6413 CD1 ILE B1204 152.994 152.864 144.267 1.00 96.45 A C -ATOM 6414 N THR B1205 158.648 152.551 142.582 1.00100.65 A N -ATOM 6415 CA THR B1205 159.871 151.753 142.553 1.00100.65 A C -ATOM 6416 C THR B1205 160.428 151.645 143.960 1.00100.65 A C -ATOM 6417 O THR B1205 160.835 152.671 144.540 1.00100.65 A O -ATOM 6418 CB THR B1205 160.905 152.376 141.619 1.00100.65 A C -ATOM 6419 CG2 THR B1205 162.045 151.410 141.384 1.00100.65 A C -ATOM 6420 OG1 THR B1205 160.289 152.686 140.363 1.00100.65 A O -ATOM 6421 N PRO B1206 160.438 150.463 144.566 1.00 97.13 A N -ATOM 6422 CA PRO B1206 161.067 150.317 145.880 1.00 97.13 A C -ATOM 6423 C PRO B1206 162.548 150.648 145.813 1.00 97.13 A C -ATOM 6424 O PRO B1206 163.223 150.366 144.823 1.00 97.13 A O -ATOM 6425 CB PRO B1206 160.833 148.845 146.222 1.00 97.13 A C -ATOM 6426 CG PRO B1206 159.635 148.471 145.429 1.00 97.13 A C -ATOM 6427 CD PRO B1206 159.747 149.235 144.150 1.00 97.13 A C -ATOM 6428 N ASP B1207 163.051 151.256 146.881 1.00102.82 A N -ATOM 6429 CA ASP B1207 164.434 151.703 146.953 1.00102.82 A C -ATOM 6430 C ASP B1207 165.046 151.322 148.294 1.00102.82 A C -ATOM 6431 O ASP B1207 165.686 152.129 148.970 1.00102.82 A O -ATOM 6432 CB ASP B1207 164.518 153.206 146.718 1.00102.82 A C -ATOM 6433 CG ASP B1207 165.907 153.659 146.343 1.00102.82 A C -ATOM 6434 OD1 ASP B1207 166.747 152.791 146.033 1.00102.82 A O -ATOM 6435 OD2 ASP B1207 166.163 154.880 146.362 1.00102.82 A O1- -ATOM 6436 N PHE B1208 164.849 150.072 148.702 1.00100.87 A N -ATOM 6437 CA PHE B1208 165.364 149.608 149.981 1.00100.87 A C -ATOM 6438 C PHE B1208 165.517 148.096 149.941 1.00100.87 A C -ATOM 6439 O PHE B1208 164.704 147.394 149.337 1.00100.87 A O -ATOM 6440 CB PHE B1208 164.441 150.016 151.131 1.00100.87 A C -ATOM 6441 CG PHE B1208 163.075 149.404 151.052 1.00100.87 A C -ATOM 6442 CD1 PHE B1208 162.094 149.970 150.268 1.00100.87 A C -ATOM 6443 CD2 PHE B1208 162.773 148.262 151.764 1.00100.87 A C -ATOM 6444 CE1 PHE B1208 160.842 149.407 150.194 1.00100.87 A C -ATOM 6445 CE2 PHE B1208 161.523 147.699 151.692 1.00100.87 A C -ATOM 6446 CZ PHE B1208 160.558 148.272 150.907 1.00100.87 A C -ATOM 6447 N GLN B1209 166.565 147.604 150.592 1.00108.17 A N -ATOM 6448 CA GLN B1209 166.751 146.166 150.711 1.00108.17 A C -ATOM 6449 C GLN B1209 165.651 145.576 151.580 1.00108.17 A C -ATOM 6450 O GLN B1209 165.309 146.125 152.629 1.00108.17 A O -ATOM 6451 CB GLN B1209 168.117 145.854 151.316 1.00108.17 A C -ATOM 6452 CG GLN B1209 169.248 146.684 150.744 1.00108.17 A C -ATOM 6453 CD GLN B1209 170.514 146.579 151.568 1.00108.17 A C -ATOM 6454 NE2 GLN B1209 171.411 147.544 151.400 1.00108.17 A N -ATOM 6455 OE1 GLN B1209 170.681 145.647 152.354 1.00108.17 A O -ATOM 6456 N TRP B1210 165.097 144.453 151.145 1.00101.49 A N -ATOM 6457 CA TRP B1210 164.016 143.810 151.877 1.00101.49 A C -ATOM 6458 C TRP B1210 164.589 142.800 152.859 1.00101.49 A C -ATOM 6459 O TRP B1210 165.399 141.950 152.482 1.00101.49 A O -ATOM 6460 CB TRP B1210 163.048 143.122 150.919 1.00101.49 A C -ATOM 6461 CG TRP B1210 161.785 142.698 151.570 1.00101.49 A C -ATOM 6462 CD1 TRP B1210 161.606 141.624 152.383 1.00101.49 A C -ATOM 6463 CD2 TRP B1210 160.512 143.336 151.462 1.00101.49 A C -ATOM 6464 CE2 TRP B1210 159.608 142.595 152.239 1.00101.49 A C -ATOM 6465 CE3 TRP B1210 160.049 144.464 150.784 1.00101.49 A C -ATOM 6466 NE1 TRP B1210 160.301 141.553 152.792 1.00101.49 A N -ATOM 6467 CZ2 TRP B1210 158.271 142.942 152.357 1.00101.49 A C -ATOM 6468 CZ3 TRP B1210 158.722 144.807 150.903 1.00101.49 A C -ATOM 6469 CH2 TRP B1210 157.847 144.049 151.683 1.00101.49 A C -ATOM 6470 N ASP B1211 164.168 142.895 154.116 1.00106.81 A N -ATOM 6471 CA ASP B1211 164.597 141.971 155.157 1.00106.81 A C -ATOM 6472 C ASP B1211 163.361 141.403 155.834 1.00106.81 A C -ATOM 6473 O ASP B1211 162.561 142.156 156.398 1.00106.81 A O -ATOM 6474 CB ASP B1211 165.498 142.670 156.175 1.00106.81 A C -ATOM 6475 CG ASP B1211 166.024 141.726 157.233 1.00106.81 A C -ATOM 6476 OD1 ASP B1211 165.758 140.510 157.146 1.00106.81 A O -ATOM 6477 OD2 ASP B1211 166.711 142.204 158.157 1.00106.81 A O1- -ATOM 6478 N GLU B1212 163.213 140.079 155.796 1.00111.90 A N -ATOM 6479 CA GLU B1212 162.004 139.459 156.322 1.00111.90 A C -ATOM 6480 C GLU B1212 161.900 139.572 157.835 1.00111.90 A C -ATOM 6481 O GLU B1212 160.811 139.383 158.382 1.00111.90 A O -ATOM 6482 CB GLU B1212 161.934 137.991 155.909 1.00111.90 A C -ATOM 6483 CG GLU B1212 161.837 137.770 154.410 1.00111.90 A C -ATOM 6484 CD GLU B1212 163.177 137.886 153.711 1.00111.90 A C -ATOM 6485 OE1 GLU B1212 164.206 138.004 154.408 1.00111.90 A O -ATOM 6486 OE2 GLU B1212 163.200 137.859 152.463 1.00111.90 A O1- -ATOM 6487 N LYS B1213 162.999 139.866 158.524 1.00107.96 A N -ATOM 6488 CA LYS B1213 162.928 140.065 159.963 1.00107.96 A C -ATOM 6489 C LYS B1213 162.264 141.396 160.274 1.00107.96 A C -ATOM 6490 O LYS B1213 161.222 141.442 160.935 1.00107.96 A O -ATOM 6491 CB LYS B1213 164.317 140.020 160.598 1.00107.96 A C -ATOM 6492 CG LYS B1213 165.043 138.702 160.453 1.00107.96 A C -ATOM 6493 CD LYS B1213 166.226 138.629 161.404 1.00107.96 A C -ATOM 6494 CE LYS B1213 167.060 139.900 161.354 1.00107.96 A C -ATOM 6495 NZ LYS B1213 167.556 140.194 159.982 1.00107.96 A N1+ -ATOM 6496 N VAL B1214 162.870 142.484 159.797 1.00104.54 A N -ATOM 6497 CA VAL B1214 162.375 143.812 160.135 1.00104.54 A C -ATOM 6498 C VAL B1214 161.053 144.093 159.436 1.00104.54 A C -ATOM 6499 O VAL B1214 160.087 144.549 160.060 1.00104.54 A O -ATOM 6500 CB VAL B1214 163.435 144.871 159.788 1.00104.54 A C -ATOM 6501 CG1 VAL B1214 162.801 146.236 159.740 1.00104.54 A C -ATOM 6502 CG2 VAL B1214 164.549 144.839 160.804 1.00104.54 A C -ATOM 6503 N HIS B1215 160.986 143.831 158.133 1.00100.58 A N -ATOM 6504 CA HIS B1215 159.820 144.216 157.344 1.00100.58 A C -ATOM 6505 C HIS B1215 158.689 143.200 157.463 1.00100.58 A C -ATOM 6506 O HIS B1215 157.603 143.525 157.949 1.00100.58 A O -ATOM 6507 CB HIS B1215 160.219 144.400 155.880 1.00100.58 A C -ATOM 6508 CG HIS B1215 161.210 145.496 155.663 1.00100.58 A C -ATOM 6509 CD2 HIS B1215 161.340 146.709 156.247 1.00100.58 A C -ATOM 6510 ND1 HIS B1215 162.222 145.407 154.734 1.00100.58 A N -ATOM 6511 CE1 HIS B1215 162.935 146.516 154.757 1.00100.58 A C -ATOM 6512 NE2 HIS B1215 162.421 147.323 155.666 1.00100.58 A N -ATOM 6513 N GLY B1216 158.927 141.974 157.022 1.00 99.22 A N -ATOM 6514 CA GLY B1216 157.896 140.963 157.093 1.00 99.22 A C -ATOM 6515 C GLY B1216 157.470 140.453 155.735 1.00 99.22 A C -ATOM 6516 O GLY B1216 158.173 140.652 154.741 1.00 99.22 A O -ATOM 6517 N SER B1217 156.313 139.793 155.681 1.00 99.17 A N -ATOM 6518 CA SER B1217 155.866 139.187 154.433 1.00 99.17 A C -ATOM 6519 C SER B1217 155.351 140.222 153.444 1.00 99.17 A C -ATOM 6520 O SER B1217 155.335 139.961 152.237 1.00 99.17 A O -ATOM 6521 CB SER B1217 154.782 138.148 154.710 1.00 99.17 A C -ATOM 6522 OG SER B1217 155.300 137.052 155.437 1.00 99.17 A O -ATOM 6523 N SER B1218 154.907 141.380 153.922 1.00 96.14 A N -ATOM 6524 CA SER B1218 154.390 142.406 153.027 1.00 96.14 A C -ATOM 6525 C SER B1218 154.395 143.747 153.740 1.00 96.14 A C -ATOM 6526 O SER B1218 154.470 143.819 154.968 1.00 96.14 A O -ATOM 6527 CB SER B1218 152.980 142.065 152.546 1.00 96.14 A C -ATOM 6528 OG SER B1218 152.099 141.931 153.643 1.00 96.14 A O -ATOM 6529 N GLU B1219 154.301 144.809 152.948 1.00 95.43 A N -ATOM 6530 CA GLU B1219 154.199 146.168 153.456 1.00 95.43 A C -ATOM 6531 C GLU B1219 152.964 146.833 152.870 1.00 95.43 A C -ATOM 6532 O GLU B1219 152.538 146.514 151.759 1.00 95.43 A O -ATOM 6533 CB GLU B1219 155.444 146.988 153.116 1.00 95.43 A C -ATOM 6534 CG GLU B1219 156.615 146.732 154.035 1.00 95.43 A C -ATOM 6535 CD GLU B1219 156.420 147.357 155.400 1.00 95.43 A C -ATOM 6536 OE1 GLU B1219 155.554 148.246 155.529 1.00 95.43 A O -ATOM 6537 OE2 GLU B1219 157.131 146.961 156.345 1.00 95.43 A O1- -ATOM 6538 N ALA B1220 152.389 147.762 153.623 1.00 91.16 A N -ATOM 6539 CA ALA B1220 151.155 148.421 153.228 1.00 91.16 A C -ATOM 6540 C ALA B1220 151.387 149.913 153.071 1.00 91.16 A C -ATOM 6541 O ALA B1220 152.153 150.515 153.827 1.00 91.16 A O -ATOM 6542 CB ALA B1220 150.051 148.175 154.249 1.00 91.16 A C -ATOM 6543 N PHE B1221 150.722 150.510 152.090 1.00 88.48 A N -ATOM 6544 CA PHE B1221 150.837 151.935 151.848 1.00 88.48 A C -ATOM 6545 C PHE B1221 149.477 152.483 151.454 1.00 88.48 A C -ATOM 6546 O PHE B1221 148.627 151.771 150.917 1.00 88.48 A O -ATOM 6547 CB PHE B1221 151.856 152.238 150.750 1.00 88.48 A C -ATOM 6548 CG PHE B1221 153.243 151.771 151.062 1.00 88.48 A C -ATOM 6549 CD1 PHE B1221 153.657 150.505 150.705 1.00 88.48 A C -ATOM 6550 CD2 PHE B1221 154.138 152.604 151.701 1.00 88.48 A C -ATOM 6551 CE1 PHE B1221 154.934 150.079 150.986 1.00 88.48 A C -ATOM 6552 CE2 PHE B1221 155.415 152.182 151.982 1.00 88.48 A C -ATOM 6553 CZ PHE B1221 155.813 150.919 151.625 1.00 88.48 A C -ATOM 6554 N TRP B1222 149.283 153.767 151.723 1.00 85.29 A N -ATOM 6555 CA TRP B1222 148.096 154.491 151.298 1.00 85.29 A C -ATOM 6556 C TRP B1222 148.515 155.524 150.268 1.00 85.29 A C -ATOM 6557 O TRP B1222 149.414 156.331 150.527 1.00 85.29 A O -ATOM 6558 CB TRP B1222 147.408 155.165 152.480 1.00 85.29 A C -ATOM 6559 CG TRP B1222 146.775 154.214 153.417 1.00 85.29 A C -ATOM 6560 CD1 TRP B1222 147.307 153.726 154.565 1.00 85.29 A C -ATOM 6561 CD2 TRP B1222 145.478 153.632 153.294 1.00 85.29 A C -ATOM 6562 CE2 TRP B1222 145.290 152.798 154.406 1.00 85.29 A C -ATOM 6563 CE3 TRP B1222 144.458 153.735 152.349 1.00 85.29 A C -ATOM 6564 NE1 TRP B1222 146.423 152.872 155.170 1.00 85.29 A N -ATOM 6565 CZ2 TRP B1222 144.124 152.070 154.602 1.00 85.29 A C -ATOM 6566 CZ3 TRP B1222 143.302 153.013 152.544 1.00 85.29 A C -ATOM 6567 CH2 TRP B1222 143.143 152.191 153.661 1.00 85.29 A C -ATOM 6568 N ILE B1223 147.875 155.486 149.105 1.00 85.27 A N -ATOM 6569 CA ILE B1223 148.092 156.456 148.043 1.00 85.27 A C -ATOM 6570 C ILE B1223 146.986 157.492 148.135 1.00 85.27 A C -ATOM 6571 O ILE B1223 145.805 157.156 148.014 1.00 85.27 A O -ATOM 6572 CB ILE B1223 148.096 155.783 146.665 1.00 85.27 A C -ATOM 6573 CG1 ILE B1223 149.215 154.753 146.585 1.00 85.27 A C -ATOM 6574 CG2 ILE B1223 148.248 156.816 145.578 1.00 85.27 A C -ATOM 6575 CD1 ILE B1223 149.213 153.966 145.304 1.00 85.27 A C -ATOM 6576 N LEU B1224 147.354 158.750 148.348 1.00 82.65 A N -ATOM 6577 CA LEU B1224 146.389 159.819 148.548 1.00 82.65 A C -ATOM 6578 C LEU B1224 146.654 160.932 147.548 1.00 82.65 A C -ATOM 6579 O LEU B1224 147.789 161.396 147.419 1.00 82.65 A O -ATOM 6580 CB LEU B1224 146.474 160.360 149.974 1.00 82.65 A C -ATOM 6581 CG LEU B1224 146.583 159.320 151.082 1.00 82.65 A C -ATOM 6582 CD1 LEU B1224 146.700 159.993 152.429 1.00 82.65 A C -ATOM 6583 CD2 LEU B1224 145.381 158.413 151.062 1.00 82.65 A C -ATOM 6584 N VAL B1225 145.609 161.367 146.854 1.00 81.71 A N -ATOM 6585 CA VAL B1225 145.688 162.466 145.905 1.00 81.71 A C -ATOM 6586 C VAL B1225 144.946 163.639 146.518 1.00 81.71 A C -ATOM 6587 O VAL B1225 143.770 163.517 146.876 1.00 81.71 A O -ATOM 6588 CB VAL B1225 145.092 162.083 144.545 1.00 81.71 A C -ATOM 6589 CG1 VAL B1225 145.205 163.235 143.582 1.00 81.71 A C -ATOM 6590 CG2 VAL B1225 145.797 160.869 143.998 1.00 81.71 A C -ATOM 6591 N GLU B1226 145.625 164.771 146.642 1.00 87.52 A N -ATOM 6592 CA GLU B1226 145.093 165.924 147.343 1.00 87.52 A C -ATOM 6593 C GLU B1226 145.127 167.145 146.440 1.00 87.52 A C -ATOM 6594 O GLU B1226 146.013 167.292 145.594 1.00 87.52 A O -ATOM 6595 CB GLU B1226 145.894 166.204 148.611 1.00 87.52 A C -ATOM 6596 CG GLU B1226 146.180 164.973 149.434 1.00 87.52 A C -ATOM 6597 CD GLU B1226 147.043 165.279 150.631 1.00 87.52 A C -ATOM 6598 OE1 GLU B1226 147.912 166.168 150.525 1.00 87.52 A O -ATOM 6599 OE2 GLU B1226 146.846 164.640 151.684 1.00 87.52 A O1- -ATOM 6600 N ASP B1227 144.164 168.037 146.649 1.00 92.83 A N -ATOM 6601 CA ASP B1227 144.059 169.226 145.824 1.00 92.83 A C -ATOM 6602 C ASP B1227 145.155 170.224 146.181 1.00 92.83 A C -ATOM 6603 O ASP B1227 146.010 169.974 147.033 1.00 92.83 A O -ATOM 6604 CB ASP B1227 142.682 169.866 145.975 1.00 92.83 A C -ATOM 6605 CG ASP B1227 142.509 170.572 147.299 1.00 92.83 A C -ATOM 6606 OD1 ASP B1227 143.202 170.208 148.272 1.00 92.83 A O -ATOM 6607 OD2 ASP B1227 141.667 171.491 147.373 1.00 92.83 A O1- -ATOM 6608 N VAL B1228 145.117 171.378 145.513 1.00 92.77 A N -ATOM 6609 CA VAL B1228 146.177 172.365 145.682 1.00 92.77 A C -ATOM 6610 C VAL B1228 146.208 172.876 147.116 1.00 92.77 A C -ATOM 6611 O VAL B1228 147.281 173.065 147.700 1.00 92.77 A O -ATOM 6612 CB VAL B1228 146.011 173.509 144.665 1.00 92.77 A C -ATOM 6613 CG1 VAL B1228 144.660 174.182 144.826 1.00 92.77 A C -ATOM 6614 CG2 VAL B1228 147.136 174.513 144.813 1.00 92.77 A C -ATOM 6615 N ASP B1229 145.035 173.107 147.707 1.00 99.24 A N -ATOM 6616 CA ASP B1229 144.985 173.539 149.099 1.00 99.24 A C -ATOM 6617 C ASP B1229 145.499 172.454 150.032 1.00 99.24 A C -ATOM 6618 O ASP B1229 145.932 172.744 151.153 1.00 99.24 A O -ATOM 6619 CB ASP B1229 143.557 173.924 149.479 1.00 99.24 A C -ATOM 6620 CG ASP B1229 143.244 175.372 149.177 1.00 99.24 A C -ATOM 6621 OD1 ASP B1229 144.144 176.096 148.703 1.00 99.24 A O -ATOM 6622 OD2 ASP B1229 142.091 175.786 149.422 1.00 99.24 A O1- -ATOM 6623 N SER B1230 145.447 171.198 149.588 1.00 96.22 A N -ATOM 6624 CA SER B1230 145.811 170.032 150.383 1.00 96.22 A C -ATOM 6625 C SER B1230 144.910 169.849 151.594 1.00 96.22 A C -ATOM 6626 O SER B1230 145.346 169.310 152.611 1.00 96.22 A O -ATOM 6627 CB SER B1230 147.274 170.081 150.832 1.00 96.22 A C -ATOM 6628 OG SER B1230 147.557 168.982 151.676 1.00 96.22 A O -ATOM 6629 N GLU B1231 143.662 170.298 151.515 1.00 98.31 A N -ATOM 6630 CA GLU B1231 142.701 170.127 152.594 1.00 98.31 A C -ATOM 6631 C GLU B1231 141.647 169.074 152.293 1.00 98.31 A C -ATOM 6632 O GLU B1231 140.780 168.829 153.136 1.00 98.31 A O -ATOM 6633 CB GLU B1231 142.008 171.456 152.904 1.00 98.31 A C -ATOM 6634 CG GLU B1231 142.915 172.513 153.495 1.00 98.31 A C -ATOM 6635 CD GLU B1231 142.328 173.904 153.376 1.00 98.31 A C -ATOM 6636 OE1 GLU B1231 141.381 174.087 152.581 1.00 98.31 A O -ATOM 6637 OE2 GLU B1231 142.814 174.818 154.075 1.00 98.31 A O1- -ATOM 6638 N VAL B1232 141.690 168.455 151.118 1.00 89.93 A N -ATOM 6639 CA VAL B1232 140.690 167.472 150.724 1.00 89.93 A C -ATOM 6640 C VAL B1232 141.358 166.411 149.858 1.00 89.93 A C -ATOM 6641 O VAL B1232 142.278 166.706 149.094 1.00 89.93 A O -ATOM 6642 CB VAL B1232 139.510 168.136 149.987 1.00 89.93 A C -ATOM 6643 CG1 VAL B1232 139.973 168.756 148.690 1.00 89.93 A C -ATOM 6644 CG2 VAL B1232 138.407 167.131 149.735 1.00 89.93 A C -ATOM 6645 N ILE B1233 140.898 165.172 149.996 1.00 86.89 A N -ATOM 6646 CA ILE B1233 141.438 164.040 149.254 1.00 86.89 A C -ATOM 6647 C ILE B1233 140.541 163.800 148.051 1.00 86.89 A C -ATOM 6648 O ILE B1233 139.364 163.459 148.200 1.00 86.89 A O -ATOM 6649 CB ILE B1233 141.528 162.781 150.123 1.00 86.89 A C -ATOM 6650 CG1 ILE B1233 142.609 162.933 151.181 1.00 86.89 A C -ATOM 6651 CG2 ILE B1233 141.813 161.572 149.269 1.00 86.89 A C -ATOM 6652 CD1 ILE B1233 142.815 161.679 151.987 1.00 86.89 A C -ATOM 6653 N LEU B1234 141.088 163.974 146.850 1.00 83.96 A N -ATOM 6654 CA LEU B1234 140.320 163.657 145.654 1.00 83.96 A C -ATOM 6655 C LEU B1234 140.136 162.155 145.508 1.00 83.96 A C -ATOM 6656 O LEU B1234 139.060 161.689 145.125 1.00 83.96 A O -ATOM 6657 CB LEU B1234 141.006 164.240 144.423 1.00 83.96 A C -ATOM 6658 CG LEU B1234 141.024 165.763 144.352 1.00 83.96 A C -ATOM 6659 CD1 LEU B1234 141.752 166.223 143.112 1.00 83.96 A C -ATOM 6660 CD2 LEU B1234 139.611 166.291 144.354 1.00 83.96 A C -ATOM 6661 N HIS B1235 141.171 161.380 145.814 1.00 84.29 A N -ATOM 6662 CA HIS B1235 141.130 159.945 145.589 1.00 84.29 A C -ATOM 6663 C HIS B1235 142.137 159.258 146.496 1.00 84.29 A C -ATOM 6664 O HIS B1235 143.278 159.704 146.613 1.00 84.29 A O -ATOM 6665 CB HIS B1235 141.429 159.617 144.124 1.00 84.29 A C -ATOM 6666 CG HIS B1235 141.522 158.153 143.838 1.00 84.29 A C -ATOM 6667 CD2 HIS B1235 140.621 157.290 143.314 1.00 84.29 A C -ATOM 6668 ND1 HIS B1235 142.657 157.417 144.090 1.00 84.29 A N -ATOM 6669 CE1 HIS B1235 142.451 156.161 143.739 1.00 84.29 A C -ATOM 6670 NE2 HIS B1235 141.224 156.058 143.264 1.00 84.29 A N -ATOM 6671 N HIS B1236 141.722 158.158 147.112 1.00 85.32 A N -ATOM 6672 CA HIS B1236 142.596 157.390 147.983 1.00 85.32 A C -ATOM 6673 C HIS B1236 142.542 155.927 147.586 1.00 85.32 A C -ATOM 6674 O HIS B1236 141.509 155.438 147.126 1.00 85.32 A O -ATOM 6675 CB HIS B1236 142.205 157.541 149.445 1.00 85.32 A C -ATOM 6676 CG HIS B1236 140.973 156.785 149.817 1.00 85.32 A C -ATOM 6677 CD2 HIS B1236 140.808 155.524 150.277 1.00 85.32 A C -ATOM 6678 ND1 HIS B1236 139.711 157.329 149.727 1.00 85.32 A N -ATOM 6679 CE1 HIS B1236 138.821 156.435 150.116 1.00 85.32 A C -ATOM 6680 NE2 HIS B1236 139.461 155.331 150.456 1.00 85.32 A N -ATOM 6681 N GLU B1237 143.660 155.234 147.770 1.00 89.92 A N -ATOM 6682 CA GLU B1237 143.774 153.842 147.372 1.00 89.92 A C -ATOM 6683 C GLU B1237 144.732 153.128 148.312 1.00 89.92 A C -ATOM 6684 O GLU B1237 145.571 153.747 148.966 1.00 89.92 A O -ATOM 6685 CB GLU B1237 144.250 153.723 145.920 1.00 89.92 A C -ATOM 6686 CG GLU B1237 144.060 152.354 145.308 1.00 89.92 A C -ATOM 6687 CD GLU B1237 144.663 152.250 143.926 1.00 89.92 A C -ATOM 6688 OE1 GLU B1237 144.871 153.301 143.287 1.00 89.92 A O -ATOM 6689 OE2 GLU B1237 144.935 151.117 143.480 1.00 89.92 A O1- -ATOM 6690 N TYR B1238 144.599 151.810 148.369 1.00 86.02 A N -ATOM 6691 CA TYR B1238 145.426 150.967 149.217 1.00 86.02 A C -ATOM 6692 C TYR B1238 146.375 150.159 148.346 1.00 86.02 A C -ATOM 6693 O TYR B1238 145.944 149.532 147.375 1.00 86.02 A O -ATOM 6694 CB TYR B1238 144.546 150.040 150.047 1.00 86.02 A C -ATOM 6695 CG TYR B1238 145.265 149.210 151.072 1.00 86.02 A C -ATOM 6696 CD1 TYR B1238 145.708 149.771 152.254 1.00 86.02 A C -ATOM 6697 CD2 TYR B1238 145.459 147.857 150.876 1.00 86.02 A C -ATOM 6698 CE1 TYR B1238 146.346 149.013 153.199 1.00 86.02 A C -ATOM 6699 CE2 TYR B1238 146.094 147.091 151.816 1.00 86.02 A C -ATOM 6700 CZ TYR B1238 146.535 147.675 152.975 1.00 86.02 A C -ATOM 6701 OH TYR B1238 147.172 146.913 153.919 1.00 86.02 A O -ATOM 6702 N PHE B1239 147.658 150.172 148.690 1.00 88.70 A N -ATOM 6703 CA PHE B1239 148.684 149.494 147.915 1.00 88.70 A C -ATOM 6704 C PHE B1239 149.430 148.517 148.806 1.00 88.70 A C -ATOM 6705 O PHE B1239 149.789 148.848 149.938 1.00 88.70 A O -ATOM 6706 CB PHE B1239 149.652 150.499 147.313 1.00 88.70 A C -ATOM 6707 CG PHE B1239 150.778 149.877 146.557 1.00 88.70 A C -ATOM 6708 CD1 PHE B1239 150.532 148.973 145.545 1.00 88.70 A C -ATOM 6709 CD2 PHE B1239 152.083 150.217 146.842 1.00 88.70 A C -ATOM 6710 CE1 PHE B1239 151.570 148.411 144.841 1.00 88.70 A C -ATOM 6711 CE2 PHE B1239 153.122 149.660 146.142 1.00 88.70 A C -ATOM 6712 CZ PHE B1239 152.866 148.756 145.141 1.00 88.70 A C -ATOM 6713 N LEU B1240 149.660 147.311 148.301 1.00 89.27 A N -ATOM 6714 CA LEU B1240 150.290 146.252 149.079 1.00 89.27 A C -ATOM 6715 C LEU B1240 151.527 145.766 148.344 1.00 89.27 A C -ATOM 6716 O LEU B1240 151.420 145.173 147.267 1.00 89.27 A O -ATOM 6717 CB LEU B1240 149.320 145.098 149.319 1.00 89.27 A C -ATOM 6718 CG LEU B1240 149.738 144.129 150.419 1.00 89.27 A C -ATOM 6719 CD1 LEU B1240 149.764 144.853 151.739 1.00 89.27 A C -ATOM 6720 CD2 LEU B1240 148.791 142.955 150.490 1.00 89.27 A C -ATOM 6721 N LEU B1241 152.694 146.013 148.928 1.00 92.06 A N -ATOM 6722 CA LEU B1241 153.970 145.605 148.359 1.00 92.06 A C -ATOM 6723 C LEU B1241 154.346 144.259 148.964 1.00 92.06 A C -ATOM 6724 O LEU B1241 154.717 144.184 150.138 1.00 92.06 A O -ATOM 6725 CB LEU B1241 155.038 146.655 148.644 1.00 92.06 A C -ATOM 6726 CG LEU B1241 156.413 146.398 148.048 1.00 92.06 A C -ATOM 6727 CD1 LEU B1241 156.315 146.432 146.548 1.00 92.06 A C -ATOM 6728 CD2 LEU B1241 157.398 147.433 148.532 1.00 92.06 A C -ATOM 6729 N LYS B1242 154.232 143.199 148.171 1.00 95.48 A N -ATOM 6730 CA LYS B1242 154.536 141.864 148.662 1.00 95.48 A C -ATOM 6731 C LYS B1242 156.038 141.616 148.662 1.00 95.48 A C -ATOM 6732 O LYS B1242 156.782 142.167 147.849 1.00 95.48 A O -ATOM 6733 CB LYS B1242 153.832 140.812 147.812 1.00 95.48 A C -ATOM 6734 CG LYS B1242 152.369 140.645 148.143 1.00 95.48 A C -ATOM 6735 CD LYS B1242 151.711 139.642 147.225 1.00 95.48 A C -ATOM 6736 CE LYS B1242 150.367 139.210 147.776 1.00 95.48 A C -ATOM 6737 NZ LYS B1242 149.512 140.374 148.130 1.00 95.48 A N1+ -ATOM 6738 N ALA B1243 156.482 140.770 149.593 1.00100.29 A N -ATOM 6739 CA ALA B1243 157.909 140.491 149.716 1.00100.29 A C -ATOM 6740 C ALA B1243 158.452 139.819 148.466 1.00100.29 A C -ATOM 6741 O ALA B1243 159.567 140.120 148.025 1.00100.29 A O -ATOM 6742 CB ALA B1243 158.177 139.622 150.941 1.00100.29 A C -ATOM 6743 N LYS B1244 157.685 138.896 147.889 1.00101.15 A N -ATOM 6744 CA LYS B1244 158.163 138.172 146.718 1.00101.15 A C -ATOM 6745 C LYS B1244 158.438 139.119 145.561 1.00101.15 A C -ATOM 6746 O LYS B1244 159.423 138.954 144.835 1.00101.15 A O -ATOM 6747 CB LYS B1244 157.148 137.108 146.310 1.00101.15 A C -ATOM 6748 CG LYS B1244 157.515 136.379 145.034 1.00101.15 A C -ATOM 6749 CD LYS B1244 156.458 135.361 144.642 1.00101.15 A C -ATOM 6750 CE LYS B1244 156.853 134.642 143.361 1.00101.15 A C -ATOM 6751 NZ LYS B1244 155.843 133.637 142.932 1.00101.15 A N1+ -ATOM 6752 N TYR B1245 157.586 140.123 145.380 1.00100.76 A N -ATOM 6753 CA TYR B1245 157.693 141.035 144.253 1.00100.76 A C -ATOM 6754 C TYR B1245 158.375 142.344 144.620 1.00100.76 A C -ATOM 6755 O TYR B1245 158.178 143.349 143.932 1.00100.76 A O -ATOM 6756 CB TYR B1245 156.310 141.303 143.669 1.00100.76 A C -ATOM 6757 CG TYR B1245 155.619 140.056 143.188 1.00100.76 A C -ATOM 6758 CD1 TYR B1245 155.978 139.465 141.989 1.00100.76 A C -ATOM 6759 CD2 TYR B1245 154.608 139.468 143.932 1.00100.76 A C -ATOM 6760 CE1 TYR B1245 155.351 138.326 141.544 1.00100.76 A C -ATOM 6761 CE2 TYR B1245 153.974 138.328 143.494 1.00100.76 A C -ATOM 6762 CZ TYR B1245 154.349 137.762 142.298 1.00100.76 A C -ATOM 6763 OH TYR B1245 153.723 136.624 141.851 1.00100.76 A O -ATOM 6764 N ALA B1246 159.169 142.356 145.684 1.00101.00 A N -ATOM 6765 CA ALA B1246 159.902 143.560 146.036 1.00101.00 A C -ATOM 6766 C ALA B1246 160.939 143.872 144.968 1.00101.00 A C -ATOM 6767 O ALA B1246 161.355 143.001 144.202 1.00101.00 A O -ATOM 6768 CB ALA B1246 160.582 143.401 147.393 1.00101.00 A C -ATOM 6769 N GLN B1247 161.344 145.139 144.915 1.00107.23 A N -ATOM 6770 CA GLN B1247 162.313 145.621 143.933 1.00107.23 A C -ATOM 6771 C GLN B1247 161.815 145.425 142.504 1.00107.23 A C -ATOM 6772 O GLN B1247 162.609 145.273 141.576 1.00107.23 A O -ATOM 6773 CB GLN B1247 163.678 144.953 144.121 1.00107.23 A C -ATOM 6774 CG GLN B1247 164.191 144.971 145.552 1.00107.23 A C -ATOM 6775 CD GLN B1247 164.746 146.320 145.970 1.00107.23 A C -ATOM 6776 NE2 GLN B1247 164.966 146.489 147.268 1.00107.23 A N -ATOM 6777 OE1 GLN B1247 164.981 147.196 145.137 1.00107.23 A O -ATOM 6778 N ASP B1248 160.499 145.428 142.317 1.00105.67 A N -ATOM 6779 CA ASP B1248 159.881 145.383 140.999 1.00105.67 A C -ATOM 6780 C ASP B1248 158.982 146.599 140.839 1.00105.67 A C -ATOM 6781 O ASP B1248 158.202 146.917 141.742 1.00105.67 A O -ATOM 6782 CB ASP B1248 159.067 144.104 140.806 1.00105.67 A C -ATOM 6783 CG ASP B1248 159.882 142.859 141.047 1.00105.67 A C -ATOM 6784 OD1 ASP B1248 161.110 142.904 140.826 1.00105.67 A O -ATOM 6785 OD2 ASP B1248 159.299 141.836 141.459 1.00105.67 A O1- -ATOM 6786 N GLU B1249 159.093 147.277 139.700 1.00104.24 A N -ATOM 6787 CA GLU B1249 158.268 148.451 139.463 1.00104.24 A C -ATOM 6788 C GLU B1249 156.796 148.069 139.433 1.00104.24 A C -ATOM 6789 O GLU B1249 156.402 147.100 138.780 1.00104.24 A O -ATOM 6790 CB GLU B1249 158.660 149.125 138.150 1.00104.24 A C -ATOM 6791 CG GLU B1249 159.989 149.847 138.199 1.00104.24 A C -ATOM 6792 CD GLU B1249 160.254 150.654 136.946 1.00104.24 A C -ATOM 6793 OE1 GLU B1249 159.575 150.412 135.927 1.00104.24 A O -ATOM 6794 OE2 GLU B1249 161.137 151.535 136.981 1.00104.24 A O1- -ATOM 6795 N HIS B1250 155.979 148.840 140.144 1.00100.30 A N -ATOM 6796 CA HIS B1250 154.541 148.620 140.197 1.00100.30 A C -ATOM 6797 C HIS B1250 153.838 149.795 139.542 1.00100.30 A C -ATOM 6798 O HIS B1250 154.235 150.945 139.740 1.00100.30 A O -ATOM 6799 CB HIS B1250 154.057 148.450 141.635 1.00100.30 A C -ATOM 6800 CG HIS B1250 154.468 147.157 142.262 1.00100.30 A C -ATOM 6801 CD2 HIS B1250 153.764 146.030 142.514 1.00100.30 A C -ATOM 6802 ND1 HIS B1250 155.746 146.921 142.715 1.00100.30 A N -ATOM 6803 CE1 HIS B1250 155.813 145.702 143.220 1.00100.30 A C -ATOM 6804 NE2 HIS B1250 154.623 145.141 143.109 1.00100.30 A N -ATOM 6805 N LEU B1251 152.802 149.510 138.763 1.00 98.59 A N -ATOM 6806 CA LEU B1251 152.066 150.533 138.032 1.00 98.59 A C -ATOM 6807 C LEU B1251 150.625 150.560 138.523 1.00 98.59 A C -ATOM 6808 O LEU B1251 149.947 149.529 138.525 1.00 98.59 A O -ATOM 6809 CB LEU B1251 152.131 150.270 136.531 1.00 98.59 A C -ATOM 6810 CG LEU B1251 151.321 151.183 135.620 1.00 98.59 A C -ATOM 6811 CD1 LEU B1251 152.127 151.520 134.385 1.00 98.59 A C -ATOM 6812 CD2 LEU B1251 150.027 150.509 135.222 1.00 98.59 A C -ATOM 6813 N ILE B1252 150.164 151.740 138.930 1.00 94.58 A N -ATOM 6814 CA ILE B1252 148.819 151.940 139.455 1.00 94.58 A C -ATOM 6815 C ILE B1252 148.157 153.050 138.653 1.00 94.58 A C -ATOM 6816 O ILE B1252 148.640 154.184 138.652 1.00 94.58 A O -ATOM 6817 CB ILE B1252 148.843 152.311 140.947 1.00 94.58 A C -ATOM 6818 CG1 ILE B1252 149.845 151.448 141.708 1.00 94.58 A C -ATOM 6819 CG2 ILE B1252 147.464 152.170 141.542 1.00 94.58 A C -ATOM 6820 CD1 ILE B1252 149.474 149.994 141.753 1.00 94.58 A C -ATOM 6821 N THR B1253 147.041 152.744 138.001 1.00 92.87 A N -ATOM 6822 CA THR B1253 146.345 153.723 137.172 1.00 92.87 A C -ATOM 6823 C THR B1253 145.040 154.107 137.847 1.00 92.87 A C -ATOM 6824 O THR B1253 144.248 153.233 138.211 1.00 92.87 A O -ATOM 6825 CB THR B1253 146.072 153.173 135.776 1.00 92.87 A C -ATOM 6826 CG2 THR B1253 147.370 152.887 135.061 1.00 92.87 A C -ATOM 6827 OG1 THR B1253 145.313 151.963 135.880 1.00 92.87 A O -ATOM 6828 N PHE B1254 144.809 155.407 138.007 1.00 90.25 A N -ATOM 6829 CA PHE B1254 143.544 155.859 138.565 1.00 90.25 A C -ATOM 6830 C PHE B1254 143.149 157.189 137.945 1.00 90.25 A C -ATOM 6831 O PHE B1254 143.979 157.920 137.407 1.00 90.25 A O -ATOM 6832 CB PHE B1254 143.600 155.971 140.091 1.00 90.25 A C -ATOM 6833 CG PHE B1254 144.731 156.802 140.601 1.00 90.25 A C -ATOM 6834 CD1 PHE B1254 144.635 158.176 140.637 1.00 90.25 A C -ATOM 6835 CD2 PHE B1254 145.883 156.207 141.069 1.00 90.25 A C -ATOM 6836 CE1 PHE B1254 145.668 158.938 141.111 1.00 90.25 A C -ATOM 6837 CE2 PHE B1254 146.919 156.967 141.546 1.00 90.25 A C -ATOM 6838 CZ PHE B1254 146.811 158.334 141.567 1.00 90.25 A C -ATOM 6839 N PHE B1255 141.863 157.498 138.040 1.00 87.57 A N -ATOM 6840 CA PHE B1255 141.285 158.678 137.417 1.00 87.57 A C -ATOM 6841 C PHE B1255 140.955 159.703 138.489 1.00 87.57 A C -ATOM 6842 O PHE B1255 140.265 159.383 139.460 1.00 87.57 A O -ATOM 6843 CB PHE B1255 140.023 158.317 136.635 1.00 87.57 A C -ATOM 6844 CG PHE B1255 140.239 157.290 135.560 1.00 87.57 A C -ATOM 6845 CD1 PHE B1255 140.440 155.962 135.880 1.00 87.57 A C -ATOM 6846 CD2 PHE B1255 140.214 157.651 134.230 1.00 87.57 A C -ATOM 6847 CE1 PHE B1255 140.631 155.021 134.897 1.00 87.57 A C -ATOM 6848 CE2 PHE B1255 140.403 156.711 133.243 1.00 87.57 A C -ATOM 6849 CZ PHE B1255 140.611 155.395 133.578 1.00 87.57 A C -ATOM 6850 N VAL B1256 141.433 160.930 138.311 1.00 85.17 A N -ATOM 6851 CA VAL B1256 141.125 162.002 139.254 1.00 85.17 A C -ATOM 6852 C VAL B1256 140.366 163.106 138.531 1.00 85.17 A C -ATOM 6853 O VAL B1256 140.590 163.335 137.336 1.00 85.17 A O -ATOM 6854 CB VAL B1256 142.396 162.550 139.917 1.00 85.17 A C -ATOM 6855 CG1 VAL B1256 143.218 161.418 140.469 1.00 85.17 A C -ATOM 6856 CG2 VAL B1256 143.212 163.358 138.931 1.00 85.17 A C -ATOM 6857 N PRO B1257 139.468 163.817 139.201 1.00 82.41 A N -ATOM 6858 CA PRO B1257 138.729 164.888 138.536 1.00 82.41 A C -ATOM 6859 C PRO B1257 139.433 166.230 138.647 1.00 82.41 A C -ATOM 6860 O PRO B1257 140.200 166.490 139.573 1.00 82.41 A O -ATOM 6861 CB PRO B1257 137.404 164.903 139.304 1.00 82.41 A C -ATOM 6862 CG PRO B1257 137.800 164.520 140.679 1.00 82.41 A C -ATOM 6863 CD PRO B1257 138.934 163.535 140.541 1.00 82.41 A C -ATOM 6864 N VAL B1258 139.160 167.089 137.672 1.00 86.49 A N -ATOM 6865 CA VAL B1258 139.656 168.453 137.661 1.00 86.49 A C -ATOM 6866 C VAL B1258 138.476 169.391 137.444 1.00 86.49 A C -ATOM 6867 O VAL B1258 137.331 168.960 137.330 1.00 86.49 A O -ATOM 6868 CB VAL B1258 140.736 168.680 136.589 1.00 86.49 A C -ATOM 6869 CG1 VAL B1258 141.874 167.711 136.780 1.00 86.49 A C -ATOM 6870 CG2 VAL B1258 140.140 168.521 135.219 1.00 86.49 A C -ATOM 6871 N PHE B1259 138.766 170.687 137.389 1.00 97.42 A N -ATOM 6872 CA PHE B1259 137.737 171.696 137.203 1.00 97.42 A C -ATOM 6873 C PHE B1259 138.257 172.773 136.265 1.00 97.42 A C -ATOM 6874 O PHE B1259 139.446 172.825 135.945 1.00 97.42 A O -ATOM 6875 CB PHE B1259 137.298 172.289 138.540 1.00 97.42 A C -ATOM 6876 CG PHE B1259 136.733 171.275 139.480 1.00 97.42 A C -ATOM 6877 CD1 PHE B1259 135.530 170.654 139.202 1.00 97.42 A C -ATOM 6878 CD2 PHE B1259 137.406 170.932 140.635 1.00 97.42 A C -ATOM 6879 CE1 PHE B1259 135.007 169.715 140.061 1.00 97.42 A C -ATOM 6880 CE2 PHE B1259 136.887 169.994 141.501 1.00 97.42 A C -ATOM 6881 CZ PHE B1259 135.685 169.385 141.213 1.00 97.42 A C -ATOM 6882 N GLU B1260 137.345 173.632 135.812 1.00107.36 A N -ATOM 6883 CA GLU B1260 137.693 174.576 134.753 1.00107.36 A C -ATOM 6884 C GLU B1260 138.819 175.525 135.142 1.00107.36 A C -ATOM 6885 O GLU B1260 139.763 175.676 134.349 1.00107.36 A O -ATOM 6886 CB GLU B1260 136.438 175.328 134.301 1.00107.36 A C -ATOM 6887 CG GLU B1260 135.315 174.410 133.864 1.00107.36 A C -ATOM 6888 CD GLU B1260 135.764 173.375 132.847 1.00107.36 A C -ATOM 6889 OE1 GLU B1260 136.559 173.720 131.946 1.00107.36 A O -ATOM 6890 OE2 GLU B1260 135.323 172.212 132.952 1.00107.36 A O1- -ATOM 6891 N PRO B1261 138.806 176.186 136.304 1.00103.96 A N -ATOM 6892 CA PRO B1261 140.009 176.914 136.727 1.00103.96 A C -ATOM 6893 C PRO B1261 141.032 175.935 137.277 1.00103.96 A C -ATOM 6894 O PRO B1261 140.897 175.430 138.395 1.00103.96 A O -ATOM 6895 CB PRO B1261 139.476 177.864 137.808 1.00103.96 A C -ATOM 6896 CG PRO B1261 138.311 177.153 138.374 1.00103.96 A C -ATOM 6897 CD PRO B1261 137.687 176.392 137.242 1.00103.96 A C -ATOM 6898 N LEU B1262 142.061 175.661 136.488 1.00100.75 A N -ATOM 6899 CA LEU B1262 142.998 174.601 136.832 1.00100.75 A C -ATOM 6900 C LEU B1262 143.923 175.054 137.952 1.00100.75 A C -ATOM 6901 O LEU B1262 144.642 176.043 137.785 1.00100.75 A O -ATOM 6902 CB LEU B1262 143.813 174.197 135.617 1.00100.75 A C -ATOM 6903 CG LEU B1262 143.095 173.272 134.644 1.00100.75 A C -ATOM 6904 CD1 LEU B1262 143.979 172.990 133.448 1.00100.75 A C -ATOM 6905 CD2 LEU B1262 142.720 171.988 135.353 1.00100.75 A C -ATOM 6906 N PRO B1263 143.934 174.374 139.096 1.00 95.01 A N -ATOM 6907 CA PRO B1263 144.906 174.708 140.125 1.00 95.01 A C -ATOM 6908 C PRO B1263 146.302 174.317 139.683 1.00 95.01 A C -ATOM 6909 O PRO B1263 146.474 173.398 138.865 1.00 95.01 A O -ATOM 6910 CB PRO B1263 144.443 173.871 141.329 1.00 95.01 A C -ATOM 6911 CG PRO B1263 143.736 172.727 140.723 1.00 95.01 A C -ATOM 6912 CD PRO B1263 143.066 173.257 139.494 1.00 95.01 A C -ATOM 6913 N PRO B1264 147.334 174.991 140.187 1.00 93.70 A N -ATOM 6914 CA PRO B1264 148.697 174.685 139.731 1.00 93.70 A C -ATOM 6915 C PRO B1264 149.144 173.255 139.985 1.00 93.70 A C -ATOM 6916 O PRO B1264 149.885 172.706 139.164 1.00 93.70 A O -ATOM 6917 CB PRO B1264 149.554 175.685 140.517 1.00 93.70 A C -ATOM 6918 CG PRO B1264 148.628 176.800 140.837 1.00 93.70 A C -ATOM 6919 CD PRO B1264 147.301 176.158 141.080 1.00 93.70 A C -ATOM 6920 N GLN B1265 148.732 172.626 141.084 1.00 89.80 A N -ATOM 6921 CA GLN B1265 149.308 171.339 141.445 1.00 89.80 A C -ATOM 6922 C GLN B1265 148.289 170.453 142.141 1.00 89.80 A C -ATOM 6923 O GLN B1265 147.343 170.935 142.765 1.00 89.80 A O -ATOM 6924 CB GLN B1265 150.517 171.508 142.367 1.00 89.80 A C -ATOM 6925 CG GLN B1265 151.779 171.945 141.671 1.00 89.80 A C -ATOM 6926 CD GLN B1265 152.884 172.255 142.649 1.00 89.80 A C -ATOM 6927 NE2 GLN B1265 154.125 172.071 142.219 1.00 89.80 A N -ATOM 6928 OE1 GLN B1265 152.626 172.650 143.784 1.00 89.80 A O -ATOM 6929 N TYR B1266 148.505 169.147 142.023 1.00 85.98 A N -ATOM 6930 CA TYR B1266 147.898 168.146 142.890 1.00 85.98 A C -ATOM 6931 C TYR B1266 149.016 167.388 143.585 1.00 85.98 A C -ATOM 6932 O TYR B1266 150.044 167.098 142.978 1.00 85.98 A O -ATOM 6933 CB TYR B1266 147.028 167.150 142.120 1.00 85.98 A C -ATOM 6934 CG TYR B1266 145.683 167.667 141.676 1.00 85.98 A C -ATOM 6935 CD1 TYR B1266 145.193 168.875 142.133 1.00 85.98 A C -ATOM 6936 CD2 TYR B1266 144.897 166.930 140.805 1.00 85.98 A C -ATOM 6937 CE1 TYR B1266 143.968 169.341 141.729 1.00 85.98 A C -ATOM 6938 CE2 TYR B1266 143.672 167.387 140.396 1.00 85.98 A C -ATOM 6939 CZ TYR B1266 143.212 168.594 140.863 1.00 85.98 A C -ATOM 6940 OH TYR B1266 141.989 169.067 140.464 1.00 85.98 A O -ATOM 6941 N PHE B1267 148.833 167.058 144.851 1.00 84.30 A N -ATOM 6942 CA PHE B1267 149.882 166.377 145.595 1.00 84.30 A C -ATOM 6943 C PHE B1267 149.551 164.900 145.722 1.00 84.30 A C -ATOM 6944 O PHE B1267 148.462 164.543 146.177 1.00 84.30 A O -ATOM 6945 CB PHE B1267 150.063 166.999 146.974 1.00 84.30 A C -ATOM 6946 CG PHE B1267 150.569 168.402 146.936 1.00 84.30 A C -ATOM 6947 CD1 PHE B1267 151.874 168.667 146.576 1.00 84.30 A C -ATOM 6948 CD2 PHE B1267 149.743 169.457 147.263 1.00 84.30 A C -ATOM 6949 CE1 PHE B1267 152.345 169.958 146.543 1.00 84.30 A C -ATOM 6950 CE2 PHE B1267 150.208 170.750 147.233 1.00 84.30 A C -ATOM 6951 CZ PHE B1267 151.511 171.001 146.871 1.00 84.30 A C -ATOM 6952 N ILE B1268 150.485 164.041 145.325 1.00 82.37 A N -ATOM 6953 CA ILE B1268 150.321 162.601 145.457 1.00 82.37 A C -ATOM 6954 C ILE B1268 151.237 162.131 146.573 1.00 82.37 A C -ATOM 6955 O ILE B1268 152.462 162.253 146.469 1.00 82.37 A O -ATOM 6956 CB ILE B1268 150.634 161.870 144.146 1.00 82.37 A C -ATOM 6957 CG1 ILE B1268 149.625 162.256 143.072 1.00 82.37 A C -ATOM 6958 CG2 ILE B1268 150.609 160.377 144.359 1.00 82.37 A C -ATOM 6959 CD1 ILE B1268 149.835 161.534 141.771 1.00 82.37 A C -ATOM 6960 N ARG B1269 150.653 161.593 147.636 1.00 85.75 A N -ATOM 6961 CA ARG B1269 151.405 161.164 148.805 1.00 85.75 A C -ATOM 6962 C ARG B1269 151.221 159.673 149.017 1.00 85.75 A C -ATOM 6963 O ARG B1269 150.090 159.194 149.123 1.00 85.75 A O -ATOM 6964 CB ARG B1269 150.956 161.925 150.046 1.00 85.75 A C -ATOM 6965 CG ARG B1269 151.311 163.388 150.012 1.00 85.75 A C -ATOM 6966 CD ARG B1269 150.383 164.184 150.898 1.00 85.75 A C -ATOM 6967 NE ARG B1269 149.997 163.429 152.080 1.00 85.75 A N -ATOM 6968 CZ ARG B1269 150.734 163.332 153.176 1.00 85.75 A C -ATOM 6969 NH1 ARG B1269 151.909 163.928 153.272 1.00 85.75 A N1+ -ATOM 6970 NH2 ARG B1269 150.282 162.617 154.200 1.00 85.75 A N -ATOM 6971 N VAL B1270 152.327 158.949 149.090 1.00 85.05 A N -ATOM 6972 CA VAL B1270 152.317 157.543 149.466 1.00 85.05 A C -ATOM 6973 C VAL B1270 152.821 157.454 150.896 1.00 85.05 A C -ATOM 6974 O VAL B1270 153.972 157.804 151.177 1.00 85.05 A O -ATOM 6975 CB VAL B1270 153.180 156.701 148.519 1.00 85.05 A C -ATOM 6976 CG1 VAL B1270 153.296 155.293 149.039 1.00 85.05 A C -ATOM 6977 CG2 VAL B1270 152.572 156.693 147.143 1.00 85.05 A C -ATOM 6978 N VAL B1271 151.962 156.998 151.801 1.00 82.79 A N -ATOM 6979 CA VAL B1271 152.252 156.997 153.228 1.00 82.79 A C -ATOM 6980 C VAL B1271 152.232 155.566 153.731 1.00 82.79 A C -ATOM 6981 O VAL B1271 151.279 154.828 153.468 1.00 82.79 A O -ATOM 6982 CB VAL B1271 151.241 157.850 154.008 1.00 82.79 A C -ATOM 6983 CG1 VAL B1271 151.628 157.903 155.462 1.00 82.79 A C -ATOM 6984 CG2 VAL B1271 151.183 159.237 153.432 1.00 82.79 A C -ATOM 6985 N SER B1272 153.271 155.176 154.457 1.00 88.82 A N -ATOM 6986 CA SER B1272 153.312 153.833 155.009 1.00 88.82 A C -ATOM 6987 C SER B1272 152.215 153.654 156.047 1.00 88.82 A C -ATOM 6988 O SER B1272 151.805 154.599 156.723 1.00 88.82 A O -ATOM 6989 CB SER B1272 154.672 153.547 155.632 1.00 88.82 A C -ATOM 6990 OG SER B1272 154.682 152.265 156.230 1.00 88.82 A O -ATOM 6991 N ASP B1273 151.730 152.424 156.162 1.00 92.65 A N -ATOM 6992 CA ASP B1273 150.608 152.137 157.044 1.00 92.65 A C -ATOM 6993 C ASP B1273 151.028 151.898 158.484 1.00 92.65 A C -ATOM 6994 O ASP B1273 150.209 152.069 159.392 1.00 92.65 A O -ATOM 6995 CB ASP B1273 149.838 150.919 156.534 1.00 92.65 A C -ATOM 6996 CG ASP B1273 148.493 150.762 157.201 1.00 92.65 A C -ATOM 6997 OD1 ASP B1273 147.681 151.703 157.118 1.00 92.65 A O -ATOM 6998 OD2 ASP B1273 148.245 149.698 157.802 1.00 92.65 A O1- -ATOM 6999 N ARG B1274 152.277 151.500 158.723 1.00 97.06 A N -ATOM 7000 CA ARG B1274 152.720 151.247 160.087 1.00 97.06 A C -ATOM 7001 C ARG B1274 154.136 151.734 160.367 1.00 97.06 A C -ATOM 7002 O ARG B1274 154.733 151.304 161.358 1.00 97.06 A O -ATOM 7003 CB ARG B1274 152.614 149.758 160.405 1.00 97.06 A C -ATOM 7004 CG ARG B1274 153.276 148.864 159.379 1.00 97.06 A C -ATOM 7005 CD ARG B1274 152.924 147.404 159.614 1.00 97.06 A C -ATOM 7006 NE ARG B1274 153.741 146.503 158.809 1.00 97.06 A N -ATOM 7007 CZ ARG B1274 154.898 145.990 159.203 1.00 97.06 A C -ATOM 7008 NH1 ARG B1274 155.406 146.266 160.393 1.00 97.06 A N1+ -ATOM 7009 NH2 ARG B1274 155.562 145.183 158.384 1.00 97.06 A N -ATOM 7010 N TRP B1275 154.692 152.612 159.540 1.00 92.99 A N -ATOM 7011 CA TRP B1275 156.017 153.174 159.756 1.00 92.99 A C -ATOM 7012 C TRP B1275 155.904 154.687 159.837 1.00 92.99 A C -ATOM 7013 O TRP B1275 155.270 155.309 158.981 1.00 92.99 A O -ATOM 7014 CB TRP B1275 156.970 152.775 158.632 1.00 92.99 A C -ATOM 7015 CG TRP B1275 157.273 151.319 158.596 1.00 92.99 A C -ATOM 7016 CD1 TRP B1275 156.477 150.326 158.114 1.00 92.99 A C -ATOM 7017 CD2 TRP B1275 158.469 150.689 159.051 1.00 92.99 A C -ATOM 7018 CE2 TRP B1275 158.329 149.311 158.822 1.00 92.99 A C -ATOM 7019 CE3 TRP B1275 159.645 151.157 159.633 1.00 92.99 A C -ATOM 7020 NE1 TRP B1275 157.103 149.112 158.248 1.00 92.99 A N -ATOM 7021 CZ2 TRP B1275 159.318 148.401 159.155 1.00 92.99 A C -ATOM 7022 CZ3 TRP B1275 160.622 150.255 159.963 1.00 92.99 A C -ATOM 7023 CH2 TRP B1275 160.456 148.893 159.724 1.00 92.99 A C -ATOM 7024 N LEU B1276 156.507 155.277 160.863 1.00 90.36 A N -ATOM 7025 CA LEU B1276 156.459 156.723 161.014 1.00 90.36 A C -ATOM 7026 C LEU B1276 157.469 157.398 160.097 1.00 90.36 A C -ATOM 7027 O LEU B1276 158.520 156.840 159.781 1.00 90.36 A O -ATOM 7028 CB LEU B1276 156.735 157.134 162.457 1.00 90.36 A C -ATOM 7029 CG LEU B1276 155.609 156.983 163.474 1.00 90.36 A C -ATOM 7030 CD1 LEU B1276 155.548 155.566 163.983 1.00 90.36 A C -ATOM 7031 CD2 LEU B1276 155.838 157.938 164.613 1.00 90.36 A C -ATOM 7032 N SER B1277 157.137 158.619 159.678 1.00 88.79 A N -ATOM 7033 CA SER B1277 158.017 159.435 158.843 1.00 88.79 A C -ATOM 7034 C SER B1277 158.451 158.679 157.594 1.00 88.79 A C -ATOM 7035 O SER B1277 159.607 158.741 157.172 1.00 88.79 A O -ATOM 7036 CB SER B1277 159.230 159.911 159.636 1.00 88.79 A C -ATOM 7037 OG SER B1277 158.824 160.555 160.828 1.00 88.79 A O -ATOM 7038 N CYS B1278 157.511 157.959 156.994 1.00 93.37 A N -ATOM 7039 CA CYS B1278 157.781 157.092 155.857 1.00 93.37 A C -ATOM 7040 C CYS B1278 156.859 157.437 154.702 1.00 93.37 A C -ATOM 7041 O CYS B1278 156.228 156.571 154.095 1.00 93.37 A O -ATOM 7042 CB CYS B1278 157.629 155.629 156.247 1.00 93.37 A C -ATOM 7043 SG CYS B1278 158.235 154.468 155.013 1.00 93.37 A S -ATOM 7044 N GLU B1279 156.763 158.723 154.383 1.00 91.69 A N -ATOM 7045 CA GLU B1279 155.907 159.196 153.307 1.00 91.69 A C -ATOM 7046 C GLU B1279 156.739 159.755 152.162 1.00 91.69 A C -ATOM 7047 O GLU B1279 157.856 160.241 152.357 1.00 91.69 A O -ATOM 7048 CB GLU B1279 154.942 160.274 153.798 1.00 91.69 A C -ATOM 7049 CG GLU B1279 155.626 161.545 154.249 1.00 91.69 A C -ATOM 7050 CD GLU B1279 154.648 162.673 154.472 1.00 91.69 A C -ATOM 7051 OE1 GLU B1279 153.445 162.468 154.220 1.00 91.69 A O -ATOM 7052 OE2 GLU B1279 155.079 163.765 154.898 1.00 91.69 A O1- -ATOM 7053 N THR B1280 156.179 159.678 150.962 1.00 91.40 A N -ATOM 7054 CA THR B1280 156.794 160.236 149.767 1.00 91.40 A C -ATOM 7055 C THR B1280 155.767 161.088 149.041 1.00 91.40 A C -ATOM 7056 O THR B1280 154.680 160.604 148.713 1.00 91.40 A O -ATOM 7057 CB THR B1280 157.307 159.130 148.850 1.00 91.40 A C -ATOM 7058 CG2 THR B1280 158.214 159.710 147.788 1.00 91.40 A C -ATOM 7059 OG1 THR B1280 158.042 158.175 149.625 1.00 91.40 A O -ATOM 7060 N GLN B1281 156.108 162.346 148.783 1.00 87.68 A N -ATOM 7061 CA GLN B1281 155.184 163.300 148.187 1.00 87.68 A C -ATOM 7062 C GLN B1281 155.701 163.739 146.827 1.00 87.68 A C -ATOM 7063 O GLN B1281 156.888 164.044 146.681 1.00 87.68 A O -ATOM 7064 CB GLN B1281 154.992 164.513 149.094 1.00 87.68 A C -ATOM 7065 CG GLN B1281 154.430 165.720 148.386 1.00 87.68 A C -ATOM 7066 CD GLN B1281 153.897 166.758 149.345 1.00 87.68 A C -ATOM 7067 NE2 GLN B1281 153.991 168.023 148.959 1.00 87.68 A N -ATOM 7068 OE1 GLN B1281 153.405 166.428 150.422 1.00 87.68 A O -ATOM 7069 N LEU B1282 154.813 163.769 145.837 1.00 85.55 A N -ATOM 7070 CA LEU B1282 155.169 164.167 144.478 1.00 85.55 A C -ATOM 7071 C LEU B1282 154.184 165.227 144.007 1.00 85.55 A C -ATOM 7072 O LEU B1282 152.958 164.993 144.047 1.00 85.55 A O -ATOM 7073 CB LEU B1282 155.173 162.965 143.536 1.00 85.55 A C -ATOM 7074 CG LEU B1282 155.688 163.216 142.123 1.00 85.55 A C -ATOM 7075 CD1 LEU B1282 156.412 161.994 141.628 1.00 85.55 A C -ATOM 7076 CD2 LEU B1282 154.553 163.539 141.183 1.00 85.55 A C -ATOM 7077 N PRO B1283 154.646 166.391 143.590 1.00 83.63 A N -ATOM 7078 CA PRO B1283 153.738 167.407 143.048 1.00 83.63 A C -ATOM 7079 C PRO B1283 153.493 167.184 141.565 1.00 83.63 A C -ATOM 7080 O PRO B1283 154.401 167.319 140.740 1.00 83.63 A O -ATOM 7081 CB PRO B1283 154.491 168.720 143.312 1.00 83.63 A C -ATOM 7082 CG PRO B1283 155.679 168.356 144.141 1.00 83.63 A C -ATOM 7083 CD PRO B1283 155.982 166.940 143.834 1.00 83.63 A C -ATOM 7084 N VAL B1284 152.257 166.846 141.223 1.00 83.80 A N -ATOM 7085 CA VAL B1284 151.821 166.788 139.837 1.00 83.80 A C -ATOM 7086 C VAL B1284 151.468 168.198 139.393 1.00 83.80 A C -ATOM 7087 O VAL B1284 150.591 168.840 139.982 1.00 83.80 A O -ATOM 7088 CB VAL B1284 150.622 165.849 139.684 1.00 83.80 A C -ATOM 7089 CG1 VAL B1284 149.968 166.069 138.356 1.00 83.80 A C -ATOM 7090 CG2 VAL B1284 151.069 164.420 139.822 1.00 83.80 A C -ATOM 7091 N SER B1285 152.142 168.676 138.354 1.00 89.73 A N -ATOM 7092 CA SER B1285 152.002 170.046 137.889 1.00 89.73 A C -ATOM 7093 C SER B1285 151.009 170.143 136.738 1.00 89.73 A C -ATOM 7094 O SER B1285 150.768 169.182 136.007 1.00 89.73 A O -ATOM 7095 CB SER B1285 153.353 170.599 137.448 1.00 89.73 A C -ATOM 7096 OG SER B1285 153.186 171.806 136.731 1.00 89.73 A O -ATOM 7097 N PHE B1286 150.444 171.338 136.573 1.00 91.16 A N -ATOM 7098 CA PHE B1286 149.459 171.595 135.533 1.00 91.16 A C -ATOM 7099 C PHE B1286 149.779 172.839 134.716 1.00 91.16 A C -ATOM 7100 O PHE B1286 148.895 173.351 134.024 1.00 91.16 A O -ATOM 7101 CB PHE B1286 148.063 171.739 136.138 1.00 91.16 A C -ATOM 7102 CG PHE B1286 147.481 170.454 136.632 1.00 91.16 A C -ATOM 7103 CD1 PHE B1286 147.722 169.271 135.970 1.00 91.16 A C -ATOM 7104 CD2 PHE B1286 146.691 170.430 137.760 1.00 91.16 A C -ATOM 7105 CE1 PHE B1286 147.186 168.091 136.427 1.00 91.16 A C -ATOM 7106 CE2 PHE B1286 146.154 169.254 138.217 1.00 91.16 A C -ATOM 7107 CZ PHE B1286 146.401 168.084 137.552 1.00 91.16 A C -ATOM 7108 N ARG B1287 151.008 173.346 134.783 1.00100.86 A N -ATOM 7109 CA ARG B1287 151.347 174.572 134.075 1.00100.86 A C -ATOM 7110 C ARG B1287 151.457 174.370 132.574 1.00100.86 A C -ATOM 7111 O ARG B1287 151.468 175.356 131.833 1.00100.86 A O -ATOM 7112 CB ARG B1287 152.658 175.151 134.613 1.00100.86 A C -ATOM 7113 CG ARG B1287 152.539 175.841 135.966 1.00100.86 A C -ATOM 7114 CD ARG B1287 152.402 174.844 137.106 1.00100.86 A C -ATOM 7115 NE ARG B1287 152.326 175.492 138.408 1.00100.86 A N -ATOM 7116 CZ ARG B1287 153.377 175.760 139.170 1.00100.86 A C -ATOM 7117 NH1 ARG B1287 154.604 175.453 138.786 1.00100.86 A N1+ -ATOM 7118 NH2 ARG B1287 153.191 176.351 140.347 1.00100.86 A N -ATOM 7119 N HIS B1288 151.537 173.131 132.110 1.00101.21 A N -ATOM 7120 CA HIS B1288 151.661 172.824 130.693 1.00101.21 A C -ATOM 7121 C HIS B1288 150.662 171.750 130.304 1.00101.21 A C -ATOM 7122 O HIS B1288 150.995 170.758 129.654 1.00101.21 A O -ATOM 7123 CB HIS B1288 153.080 172.388 130.358 1.00101.21 A C -ATOM 7124 CG HIS B1288 154.127 173.356 130.807 1.00101.21 A C -ATOM 7125 CD2 HIS B1288 154.893 173.387 131.923 1.00101.21 A C -ATOM 7126 ND1 HIS B1288 154.486 174.461 130.066 1.00101.21 A N -ATOM 7127 CE1 HIS B1288 155.428 175.130 130.705 1.00101.21 A C -ATOM 7128 NE2 HIS B1288 155.693 174.499 131.835 1.00101.21 A N -ATOM 7129 N LEU B1289 149.413 171.934 130.712 1.00 91.32 A N -ATOM 7130 CA LEU B1289 148.345 170.986 130.434 1.00 91.32 A C -ATOM 7131 C LEU B1289 147.321 171.630 129.513 1.00 91.32 A C -ATOM 7132 O LEU B1289 146.822 172.722 129.803 1.00 91.32 A O -ATOM 7133 CB LEU B1289 147.670 170.531 131.724 1.00 91.32 A C -ATOM 7134 CG LEU B1289 146.628 169.438 131.538 1.00 91.32 A C -ATOM 7135 CD1 LEU B1289 147.324 168.175 131.118 1.00 91.32 A C -ATOM 7136 CD2 LEU B1289 145.852 169.213 132.812 1.00 91.32 A C -ATOM 7137 N ILE B1290 147.008 170.954 128.416 1.00 88.05 A N -ATOM 7138 CA ILE B1290 146.012 171.414 127.458 1.00 88.05 A C -ATOM 7139 C ILE B1290 144.847 170.441 127.515 1.00 88.05 A C -ATOM 7140 O ILE B1290 144.970 169.285 127.095 1.00 88.05 A O -ATOM 7141 CB ILE B1290 146.583 171.506 126.041 1.00 88.05 A C -ATOM 7142 CG1 ILE B1290 147.908 172.257 126.058 1.00 88.05 A C -ATOM 7143 CG2 ILE B1290 145.610 172.209 125.125 1.00 88.05 A C -ATOM 7144 CD1 ILE B1290 148.525 172.394 124.700 1.00 88.05 A C -ATOM 7145 N LEU B1291 143.715 170.900 128.030 1.00 86.64 A N -ATOM 7146 CA LEU B1291 142.562 170.032 128.152 1.00 86.64 A C -ATOM 7147 C LEU B1291 141.948 169.769 126.779 1.00 86.64 A C -ATOM 7148 O LEU B1291 142.098 170.576 125.859 1.00 86.64 A O -ATOM 7149 CB LEU B1291 141.528 170.656 129.081 1.00 86.64 A C -ATOM 7150 CG LEU B1291 141.958 170.784 130.538 1.00 86.64 A C -ATOM 7151 CD1 LEU B1291 140.882 171.461 131.352 1.00 86.64 A C -ATOM 7152 CD2 LEU B1291 142.246 169.417 131.098 1.00 86.64 A C -ATOM 7153 N PRO B1292 141.264 168.639 126.612 1.00 86.00 A N -ATOM 7154 CA PRO B1292 140.606 168.359 125.333 1.00 86.00 A C -ATOM 7155 C PRO B1292 139.522 169.376 125.029 1.00 86.00 A C -ATOM 7156 O PRO B1292 138.901 169.944 125.928 1.00 86.00 A O -ATOM 7157 CB PRO B1292 140.010 166.964 125.541 1.00 86.00 A C -ATOM 7158 CG PRO B1292 140.806 166.375 126.628 1.00 86.00 A C -ATOM 7159 CD PRO B1292 141.154 167.505 127.537 1.00 86.00 A C -ATOM 7160 N GLU B1293 139.298 169.602 123.740 1.00 95.78 A N -ATOM 7161 CA GLU B1293 138.265 170.537 123.324 1.00 95.78 A C -ATOM 7162 C GLU B1293 136.892 170.025 123.736 1.00 95.78 A C -ATOM 7163 O GLU B1293 136.602 168.831 123.638 1.00 95.78 A O -ATOM 7164 CB GLU B1293 138.321 170.744 121.812 1.00 95.78 A C -ATOM 7165 CG GLU B1293 137.308 171.742 121.287 1.00 95.78 A C -ATOM 7166 CD GLU B1293 137.550 173.149 121.801 1.00 95.78 A C -ATOM 7167 OE1 GLU B1293 138.709 173.478 122.131 1.00 95.78 A O -ATOM 7168 OE2 GLU B1293 136.579 173.930 121.877 1.00 95.78 A O1- -ATOM 7169 N LYS B1294 136.046 170.939 124.209 1.00100.15 A N -ATOM 7170 CA LYS B1294 134.717 170.561 124.669 1.00100.15 A C -ATOM 7171 C LYS B1294 133.904 169.980 123.523 1.00100.15 A C -ATOM 7172 O LYS B1294 133.887 170.528 122.417 1.00100.15 A O -ATOM 7173 CB LYS B1294 133.998 171.770 125.263 1.00100.15 A C -ATOM 7174 CG LYS B1294 132.602 171.459 125.780 1.00100.15 A C -ATOM 7175 CD LYS B1294 132.643 170.645 127.066 1.00100.15 A C -ATOM 7176 CE LYS B1294 132.747 171.544 128.291 1.00100.15 A C -ATOM 7177 NZ LYS B1294 132.878 170.759 129.551 1.00100.15 A N1+ -ATOM 7178 N TYR B1295 133.228 168.870 123.789 1.00103.07 A N -ATOM 7179 CA TYR B1295 132.480 168.200 122.741 1.00103.07 A C -ATOM 7180 C TYR B1295 131.147 168.896 122.482 1.00103.07 A C -ATOM 7181 O TYR B1295 130.543 169.459 123.397 1.00103.07 A O -ATOM 7182 CB TYR B1295 132.235 166.746 123.113 1.00103.07 A C -ATOM 7183 CG TYR B1295 131.503 166.538 124.417 1.00103.07 A C -ATOM 7184 CD1 TYR B1295 130.117 166.532 124.465 1.00103.07 A C -ATOM 7185 CD2 TYR B1295 132.200 166.324 125.595 1.00103.07 A C -ATOM 7186 CE1 TYR B1295 129.447 166.333 125.650 1.00103.07 A C -ATOM 7187 CE2 TYR B1295 131.538 166.122 126.785 1.00103.07 A C -ATOM 7188 CZ TYR B1295 130.161 166.128 126.806 1.00103.07 A C -ATOM 7189 OH TYR B1295 129.489 165.928 127.987 1.00103.07 A O -ATOM 7190 N PRO B1296 130.664 168.862 121.246 1.00 97.07 A N -ATOM 7191 CA PRO B1296 129.375 169.475 120.935 1.00 97.07 A C -ATOM 7192 C PRO B1296 128.239 168.674 121.540 1.00 97.07 A C -ATOM 7193 O PRO B1296 128.420 167.502 121.899 1.00 97.07 A O -ATOM 7194 CB PRO B1296 129.331 169.436 119.402 1.00 97.07 A C -ATOM 7195 CG PRO B1296 130.188 168.282 119.043 1.00 97.07 A C -ATOM 7196 CD PRO B1296 131.298 168.278 120.052 1.00 97.07 A C -ATOM 7197 N PRO B1297 127.061 169.275 121.695 1.00 96.44 A N -ATOM 7198 CA PRO B1297 125.939 168.536 122.259 1.00 96.44 A C -ATOM 7199 C PRO B1297 125.528 167.405 121.341 1.00 96.44 A C -ATOM 7200 O PRO B1297 125.632 167.513 120.106 1.00 96.44 A O -ATOM 7201 CB PRO B1297 124.837 169.599 122.368 1.00 96.44 A C -ATOM 7202 CG PRO B1297 125.546 170.897 122.337 1.00 96.44 A C -ATOM 7203 CD PRO B1297 126.719 170.681 121.442 1.00 96.44 A C -ATOM 7204 N PRO B1298 125.047 166.300 121.898 1.00 91.83 A N -ATOM 7205 CA PRO B1298 124.650 165.165 121.065 1.00 91.83 A C -ATOM 7206 C PRO B1298 123.429 165.490 120.223 1.00 91.83 A C -ATOM 7207 O PRO B1298 122.648 166.393 120.526 1.00 91.83 A O -ATOM 7208 CB PRO B1298 124.341 164.070 122.089 1.00 91.83 A C -ATOM 7209 CG PRO B1298 123.959 164.812 123.310 1.00 91.83 A C -ATOM 7210 CD PRO B1298 124.824 166.036 123.326 1.00 91.83 A C -ATOM 7211 N THR B1299 123.285 164.736 119.136 1.00 89.52 A N -ATOM 7212 CA THR B1299 122.162 164.931 118.233 1.00 89.52 A C -ATOM 7213 C THR B1299 120.848 164.695 118.962 1.00 89.52 A C -ATOM 7214 O THR B1299 120.641 163.640 119.566 1.00 89.52 A O -ATOM 7215 CB THR B1299 122.271 163.984 117.041 1.00 89.52 A C -ATOM 7216 CG2 THR B1299 121.070 164.142 116.140 1.00 89.52 A C -ATOM 7217 OG1 THR B1299 123.459 164.281 116.298 1.00 89.52 A O -ATOM 7218 N GLU B1300 119.958 165.680 118.904 1.00100.85 A N -ATOM 7219 CA GLU B1300 118.674 165.551 119.572 1.00100.85 A C -ATOM 7220 C GLU B1300 117.799 164.537 118.849 1.00100.85 A C -ATOM 7221 O GLU B1300 117.919 164.329 117.639 1.00100.85 A O -ATOM 7222 CB GLU B1300 117.960 166.898 119.643 1.00100.85 A C -ATOM 7223 CG GLU B1300 117.465 167.414 118.309 1.00100.85 A C -ATOM 7224 CD GLU B1300 116.556 168.616 118.458 1.00100.85 A C -ATOM 7225 OE1 GLU B1300 115.699 168.606 119.367 1.00100.85 A O -ATOM 7226 OE2 GLU B1300 116.704 169.575 117.674 1.00100.85 A O1- -ATOM 7227 N LEU B1301 116.915 163.898 119.607 1.00100.77 A N -ATOM 7228 CA LEU B1301 116.033 162.867 119.074 1.00100.77 A C -ATOM 7229 C LEU B1301 114.751 163.521 118.578 1.00100.77 A C -ATOM 7230 O LEU B1301 113.911 163.939 119.380 1.00100.77 A O -ATOM 7231 CB LEU B1301 115.728 161.821 120.137 1.00100.77 A C -ATOM 7232 CG LEU B1301 114.749 160.750 119.676 1.00100.77 A C -ATOM 7233 CD1 LEU B1301 115.462 159.740 118.805 1.00100.77 A C -ATOM 7234 CD2 LEU B1301 114.094 160.079 120.864 1.00100.77 A C -ATOM 7235 N LEU B1302 114.596 163.604 117.261 1.00106.02 A N -ATOM 7236 CA LEU B1302 113.373 164.159 116.699 1.00106.02 A C -ATOM 7237 C LEU B1302 112.186 163.276 117.054 1.00106.02 A C -ATOM 7238 O LEU B1302 112.264 162.047 116.993 1.00106.02 A O -ATOM 7239 CB LEU B1302 113.493 164.290 115.180 1.00106.02 A C -ATOM 7240 CG LEU B1302 114.036 165.600 114.612 1.00106.02 A C -ATOM 7241 CD1 LEU B1302 113.134 166.752 115.003 1.00106.02 A C -ATOM 7242 CD2 LEU B1302 115.456 165.853 115.077 1.00106.02 A C -ATOM 7243 N ASP B1303 111.078 163.908 117.430 1.00114.31 A N -ATOM 7244 CA ASP B1303 109.858 163.180 117.773 1.00114.31 A C -ATOM 7245 C ASP B1303 109.027 162.910 116.518 1.00114.31 A C -ATOM 7246 O ASP B1303 107.874 163.317 116.391 1.00114.31 A O -ATOM 7247 CB ASP B1303 109.059 163.955 118.812 1.00114.31 A C -ATOM 7248 CG ASP B1303 108.840 165.396 118.414 1.00114.31 A C -ATOM 7249 OD1 ASP B1303 109.462 165.838 117.427 1.00114.31 A O -ATOM 7250 OD2 ASP B1303 108.043 166.085 119.083 1.00114.31 A O1- -ATOM 7251 N LEU B1304 109.645 162.205 115.577 1.00110.21 A N -ATOM 7252 CA LEU B1304 108.977 161.892 114.325 1.00110.21 A C -ATOM 7253 C LEU B1304 107.946 160.788 114.521 1.00110.21 A C -ATOM 7254 O LEU B1304 108.051 159.957 115.427 1.00110.21 A O -ATOM 7255 CB LEU B1304 109.993 161.472 113.269 1.00110.21 A C -ATOM 7256 CG LEU B1304 110.905 162.591 112.780 1.00110.21 A C -ATOM 7257 CD1 LEU B1304 111.803 162.092 111.670 1.00110.21 A C -ATOM 7258 CD2 LEU B1304 110.070 163.761 112.303 1.00110.21 A C -ATOM 7259 N GLN B1305 106.936 160.794 113.659 1.00108.84 A N -ATOM 7260 CA GLN B1305 105.930 159.747 113.684 1.00108.84 A C -ATOM 7261 C GLN B1305 106.567 158.411 113.304 1.00108.84 A C -ATOM 7262 O GLN B1305 107.362 158.352 112.363 1.00108.84 A O -ATOM 7263 CB GLN B1305 104.793 160.093 112.725 1.00108.84 A C -ATOM 7264 CG GLN B1305 103.551 159.248 112.887 1.00108.84 A C -ATOM 7265 CD GLN B1305 103.599 157.993 112.051 1.00108.84 A C -ATOM 7266 NE2 GLN B1305 102.968 156.931 112.537 1.00108.84 A N -ATOM 7267 OE1 GLN B1305 104.201 157.975 110.978 1.00108.84 A O -ATOM 7268 N PRO B1306 106.252 157.331 114.022 1.00102.54 A N -ATOM 7269 CA PRO B1306 106.934 156.055 113.770 1.00102.54 A C -ATOM 7270 C PRO B1306 106.749 155.585 112.336 1.00102.54 A C -ATOM 7271 O PRO B1306 105.678 155.732 111.746 1.00102.54 A O -ATOM 7272 CB PRO B1306 106.271 155.099 114.765 1.00102.54 A C -ATOM 7273 CG PRO B1306 105.784 155.981 115.856 1.00102.54 A C -ATOM 7274 CD PRO B1306 105.356 157.254 115.186 1.00102.54 A C -ATOM 7275 N LEU B1307 107.812 155.012 111.781 1.00 99.82 A N -ATOM 7276 CA LEU B1307 107.836 154.641 110.374 1.00 99.82 A C -ATOM 7277 C LEU B1307 107.243 153.253 110.185 1.00 99.82 A C -ATOM 7278 O LEU B1307 107.734 152.295 110.798 1.00 99.82 A O -ATOM 7279 CB LEU B1307 109.253 154.666 109.841 1.00 99.82 A C -ATOM 7280 CG LEU B1307 109.379 154.468 108.337 1.00 99.82 A C -ATOM 7281 CD1 LEU B1307 108.864 155.694 107.616 1.00 99.82 A C -ATOM 7282 CD2 LEU B1307 110.818 154.198 107.972 1.00 99.82 A C -ATOM 7283 N PRO B1308 106.209 153.094 109.368 1.00100.64 A N -ATOM 7284 CA PRO B1308 105.711 151.752 109.065 1.00100.64 A C -ATOM 7285 C PRO B1308 106.706 150.979 108.219 1.00100.64 A C -ATOM 7286 O PRO B1308 107.494 151.553 107.465 1.00100.64 A O -ATOM 7287 CB PRO B1308 104.420 152.023 108.290 1.00100.64 A C -ATOM 7288 CG PRO B1308 104.660 153.343 107.650 1.00100.64 A C -ATOM 7289 CD PRO B1308 105.471 154.134 108.634 1.00100.64 A C -ATOM 7290 N VAL B1309 106.655 149.652 108.346 1.00100.45 A N -ATOM 7291 CA VAL B1309 107.549 148.800 107.571 1.00100.45 A C -ATOM 7292 C VAL B1309 107.287 148.954 106.082 1.00100.45 A C -ATOM 7293 O VAL B1309 108.191 148.769 105.261 1.00100.45 A O -ATOM 7294 CB VAL B1309 107.403 147.338 108.019 1.00100.45 A C -ATOM 7295 CG1 VAL B1309 108.394 146.468 107.294 1.00100.45 A C -ATOM 7296 CG2 VAL B1309 107.623 147.236 109.500 1.00100.45 A C -ATOM 7297 N SER B1310 106.064 149.317 105.708 1.00104.02 A N -ATOM 7298 CA SER B1310 105.693 149.441 104.304 1.00104.02 A C -ATOM 7299 C SER B1310 106.421 150.590 103.621 1.00104.02 A C -ATOM 7300 O SER B1310 106.226 150.824 102.424 1.00104.02 A O -ATOM 7301 CB SER B1310 104.182 149.632 104.172 1.00104.02 A C -ATOM 7302 OG SER B1310 103.754 150.791 104.863 1.00104.02 A O -ATOM 7303 N ALA B1311 107.252 151.320 104.368 1.00105.29 A N -ATOM 7304 CA ALA B1311 108.002 152.420 103.772 1.00105.29 A C -ATOM 7305 C ALA B1311 108.951 151.917 102.697 1.00105.29 A C -ATOM 7306 O ALA B1311 109.119 152.561 101.655 1.00105.29 A O -ATOM 7307 CB ALA B1311 108.768 153.179 104.851 1.00105.29 A C -ATOM 7308 N LEU B1312 109.587 150.774 102.935 1.00106.36 A N -ATOM 7309 CA LEU B1312 110.428 150.162 101.917 1.00106.36 A C -ATOM 7310 C LEU B1312 109.590 149.847 100.687 1.00106.36 A C -ATOM 7311 O LEU B1312 108.489 149.301 100.794 1.00106.36 A O -ATOM 7312 CB LEU B1312 111.082 148.892 102.459 1.00106.36 A C -ATOM 7313 CG LEU B1312 112.261 149.027 103.425 1.00106.36 A C -ATOM 7314 CD1 LEU B1312 111.822 149.530 104.780 1.00106.36 A C -ATOM 7315 CD2 LEU B1312 112.962 147.700 103.577 1.00106.36 A C -ATOM 7316 N ARG B1313 110.105 150.209 99.513 1.00111.85 A N -ATOM 7317 CA ARG B1313 109.313 150.073 98.296 1.00111.85 A C -ATOM 7318 C ARG B1313 109.094 148.611 97.930 1.00111.85 A C -ATOM 7319 O ARG B1313 107.966 148.197 97.641 1.00111.85 A O -ATOM 7320 CB ARG B1313 109.985 150.821 97.147 1.00111.85 A C -ATOM 7321 CG ARG B1313 109.927 152.336 97.263 1.00111.85 A C -ATOM 7322 CD ARG B1313 108.540 152.882 96.944 1.00111.85 A C -ATOM 7323 NE ARG B1313 107.606 152.716 98.051 1.00111.85 A N -ATOM 7324 CZ ARG B1313 107.485 153.567 99.059 1.00111.85 A C -ATOM 7325 NH1 ARG B1313 108.226 154.658 99.135 1.00111.85 A N1+ -ATOM 7326 NH2 ARG B1313 106.598 153.316 100.017 1.00111.85 A N -ATOM 7327 N ASN B1314 110.156 147.813 97.938 1.00113.50 A N -ATOM 7328 CA ASN B1314 110.050 146.441 97.465 1.00113.50 A C -ATOM 7329 C ASN B1314 109.318 145.582 98.487 1.00113.50 A C -ATOM 7330 O ASN B1314 109.645 145.601 99.676 1.00113.50 A O -ATOM 7331 CB ASN B1314 111.437 145.871 97.187 1.00113.50 A C -ATOM 7332 CG ASN B1314 111.394 144.651 96.296 1.00113.50 A C -ATOM 7333 ND2 ASN B1314 112.555 144.239 95.802 1.00113.50 A N -ATOM 7334 OD1 ASN B1314 110.330 144.080 96.055 1.00113.50 A O -ATOM 7335 N SER B1315 108.328 144.819 98.018 1.00116.27 A N -ATOM 7336 CA SER B1315 107.549 143.976 98.920 1.00116.27 A C -ATOM 7337 C SER B1315 108.398 142.859 99.512 1.00116.27 A C -ATOM 7338 O SER B1315 108.198 142.466 100.668 1.00116.27 A O -ATOM 7339 CB SER B1315 106.343 143.396 98.186 1.00116.27 A C -ATOM 7340 OG SER B1315 105.472 144.426 97.759 1.00116.27 A O -ATOM 7341 N ALA B1316 109.340 142.327 98.731 1.00112.42 A N -ATOM 7342 CA ALA B1316 110.217 141.285 99.249 1.00112.42 A C -ATOM 7343 C ALA B1316 111.020 141.791 100.436 1.00112.42 A C -ATOM 7344 O ALA B1316 111.186 141.078 101.432 1.00112.42 A O -ATOM 7345 CB ALA B1316 111.147 140.784 98.147 1.00112.42 A C -ATOM 7346 N PHE B1317 111.522 143.023 100.351 1.00111.54 A N -ATOM 7347 CA PHE B1317 112.238 143.606 101.477 1.00111.54 A C -ATOM 7348 C PHE B1317 111.327 143.757 102.687 1.00111.54 A C -ATOM 7349 O PHE B1317 111.738 143.486 103.820 1.00111.54 A O -ATOM 7350 CB PHE B1317 112.826 144.956 101.079 1.00111.54 A C -ATOM 7351 CG PHE B1317 113.900 144.868 100.043 1.00111.54 A C -ATOM 7352 CD1 PHE B1317 114.590 143.690 99.838 1.00111.54 A C -ATOM 7353 CD2 PHE B1317 114.224 145.968 99.276 1.00111.54 A C -ATOM 7354 CE1 PHE B1317 115.581 143.612 98.883 1.00111.54 A C -ATOM 7355 CE2 PHE B1317 115.213 145.897 98.322 1.00111.54 A C -ATOM 7356 CZ PHE B1317 115.892 144.718 98.125 1.00111.54 A C -ATOM 7357 N GLU B1318 110.084 144.191 102.466 1.00114.06 A N -ATOM 7358 CA GLU B1318 109.146 144.340 103.572 1.00114.06 A C -ATOM 7359 C GLU B1318 108.847 143.005 104.231 1.00114.06 A C -ATOM 7360 O GLU B1318 108.583 142.953 105.437 1.00114.06 A O -ATOM 7361 CB GLU B1318 107.853 144.981 103.077 1.00114.06 A C -ATOM 7362 CG GLU B1318 108.072 146.250 102.290 1.00114.06 A C -ATOM 7363 CD GLU B1318 106.849 146.669 101.504 1.00114.06 A C -ATOM 7364 OE1 GLU B1318 105.745 146.692 102.087 1.00114.06 A O -ATOM 7365 OE2 GLU B1318 106.992 146.967 100.300 1.00114.06 A O1- -ATOM 7366 N SER B1319 108.878 141.917 103.460 1.00113.40 A N -ATOM 7367 CA SER B1319 108.609 140.605 104.033 1.00113.40 A C -ATOM 7368 C SER B1319 109.635 140.216 105.084 1.00113.40 A C -ATOM 7369 O SER B1319 109.354 139.348 105.915 1.00113.40 A O -ATOM 7370 CB SER B1319 108.577 139.546 102.935 1.00113.40 A C -ATOM 7371 OG SER B1319 109.866 139.357 102.385 1.00113.40 A O -ATOM 7372 N LEU B1320 110.820 140.826 105.059 1.00113.09 A N -ATOM 7373 CA LEU B1320 111.844 140.489 106.040 1.00113.09 A C -ATOM 7374 C LEU B1320 111.414 140.869 107.450 1.00113.09 A C -ATOM 7375 O LEU B1320 111.636 140.108 108.397 1.00113.09 A O -ATOM 7376 CB LEU B1320 113.160 141.180 105.689 1.00113.09 A C -ATOM 7377 CG LEU B1320 114.148 140.441 104.789 1.00113.09 A C -ATOM 7378 CD1 LEU B1320 113.587 140.264 103.400 1.00113.09 A C -ATOM 7379 CD2 LEU B1320 115.458 141.195 104.732 1.00113.09 A C -ATOM 7380 N TYR B1321 110.797 142.037 107.611 1.00115.81 A N -ATOM 7381 CA TYR B1321 110.543 142.586 108.932 1.00115.81 A C -ATOM 7382 C TYR B1321 109.075 142.618 109.323 1.00115.81 A C -ATOM 7383 O TYR B1321 108.781 142.799 110.509 1.00115.81 A O -ATOM 7384 CB TYR B1321 111.106 144.008 109.031 1.00115.81 A C -ATOM 7385 CG TYR B1321 112.542 144.130 108.599 1.00115.81 A C -ATOM 7386 CD1 TYR B1321 113.570 143.722 109.430 1.00115.81 A C -ATOM 7387 CD2 TYR B1321 112.869 144.662 107.363 1.00115.81 A C -ATOM 7388 CE1 TYR B1321 114.881 143.834 109.042 1.00115.81 A C -ATOM 7389 CE2 TYR B1321 114.178 144.778 106.967 1.00115.81 A C -ATOM 7390 CZ TYR B1321 115.180 144.363 107.812 1.00115.81 A C -ATOM 7391 OH TYR B1321 116.491 144.475 107.423 1.00115.81 A O -ATOM 7392 N GLN B1322 108.151 142.453 108.374 1.00119.08 A N -ATOM 7393 CA GLN B1322 106.737 142.615 108.698 1.00119.08 A C -ATOM 7394 C GLN B1322 106.282 141.623 109.758 1.00119.08 A C -ATOM 7395 O GLN B1322 105.329 141.899 110.495 1.00119.08 A O -ATOM 7396 CB GLN B1322 105.884 142.473 107.439 1.00119.08 A C -ATOM 7397 CG GLN B1322 106.084 141.168 106.697 1.00119.08 A C -ATOM 7398 CD GLN B1322 104.991 140.910 105.683 1.00119.08 A C -ATOM 7399 NE2 GLN B1322 105.298 140.109 104.670 1.00119.08 A N -ATOM 7400 OE1 GLN B1322 103.882 141.428 105.806 1.00119.08 A O -ATOM 7401 N ASP B1323 106.942 140.471 109.855 1.00118.99 A N -ATOM 7402 CA ASP B1323 106.557 139.495 110.866 1.00118.99 A C -ATOM 7403 C ASP B1323 107.014 139.921 112.255 1.00118.99 A C -ATOM 7404 O ASP B1323 106.264 139.783 113.228 1.00118.99 A O -ATOM 7405 CB ASP B1323 107.125 138.126 110.512 1.00118.99 A C -ATOM 7406 CG ASP B1323 106.658 137.641 109.161 1.00118.99 A C -ATOM 7407 OD1 ASP B1323 105.948 138.402 108.472 1.00118.99 A O -ATOM 7408 OD2 ASP B1323 106.997 136.499 108.789 1.00118.99 A O1- -ATOM 7409 N LYS B1324 108.238 140.436 112.372 1.00119.36 A N -ATOM 7410 CA LYS B1324 108.787 140.728 113.692 1.00119.36 A C -ATOM 7411 C LYS B1324 108.092 141.921 114.335 1.00119.36 A C -ATOM 7412 O LYS B1324 107.714 141.869 115.511 1.00119.36 A O -ATOM 7413 CB LYS B1324 110.292 140.970 113.598 1.00119.36 A C -ATOM 7414 CG LYS B1324 111.132 139.728 113.847 1.00119.36 A C -ATOM 7415 CD LYS B1324 111.175 138.824 112.628 1.00119.36 A C -ATOM 7416 CE LYS B1324 112.008 139.441 111.515 1.00119.36 A C -ATOM 7417 NZ LYS B1324 112.110 138.547 110.327 1.00119.36 A N1+ -ATOM 7418 N PHE B1325 107.917 143.007 113.587 1.00111.35 A N -ATOM 7419 CA PHE B1325 107.327 144.213 114.150 1.00111.35 A C -ATOM 7420 C PHE B1325 106.733 145.042 113.028 1.00111.35 A C -ATOM 7421 O PHE B1325 107.256 145.023 111.910 1.00111.35 A O -ATOM 7422 CB PHE B1325 108.368 145.033 114.923 1.00111.35 A C -ATOM 7423 CG PHE B1325 109.634 145.278 114.160 1.00111.35 A C -ATOM 7424 CD1 PHE B1325 109.745 146.352 113.299 1.00111.35 A C -ATOM 7425 CD2 PHE B1325 110.720 144.436 114.311 1.00111.35 A C -ATOM 7426 CE1 PHE B1325 110.910 146.575 112.602 1.00111.35 A C -ATOM 7427 CE2 PHE B1325 111.886 144.657 113.616 1.00111.35 A C -ATOM 7428 CZ PHE B1325 111.982 145.727 112.762 1.00111.35 A C -ATOM 7429 N PRO B1326 105.647 145.772 113.284 1.00109.96 A N -ATOM 7430 CA PRO B1326 105.062 146.631 112.253 1.00109.96 A C -ATOM 7431 C PRO B1326 105.596 148.053 112.231 1.00109.96 A C -ATOM 7432 O PRO B1326 105.335 148.773 111.257 1.00109.96 A O -ATOM 7433 CB PRO B1326 103.578 146.622 112.628 1.00109.96 A C -ATOM 7434 CG PRO B1326 103.600 146.548 114.117 1.00109.96 A C -ATOM 7435 CD PRO B1326 104.806 145.715 114.492 1.00109.96 A C -ATOM 7436 N PHE B1327 106.316 148.485 113.262 1.00106.01 A N -ATOM 7437 CA PHE B1327 106.833 149.842 113.315 1.00106.01 A C -ATOM 7438 C PHE B1327 108.261 149.828 113.837 1.00106.01 A C -ATOM 7439 O PHE B1327 108.627 148.993 114.667 1.00106.01 A O -ATOM 7440 CB PHE B1327 105.965 150.739 114.200 1.00106.01 A C -ATOM 7441 CG PHE B1327 104.560 150.890 113.709 1.00106.01 A C -ATOM 7442 CD1 PHE B1327 104.303 151.469 112.482 1.00106.01 A C -ATOM 7443 CD2 PHE B1327 103.495 150.463 114.479 1.00106.01 A C -ATOM 7444 CE1 PHE B1327 103.011 151.614 112.028 1.00106.01 A C -ATOM 7445 CE2 PHE B1327 102.201 150.606 114.030 1.00106.01 A C -ATOM 7446 CZ PHE B1327 101.959 151.182 112.803 1.00106.01 A C -ATOM 7447 N PHE B1328 109.060 150.769 113.346 1.00 96.83 A N -ATOM 7448 CA PHE B1328 110.450 150.905 113.751 1.00 96.83 A C -ATOM 7449 C PHE B1328 110.568 151.804 114.976 1.00 96.83 A C -ATOM 7450 O PHE B1328 109.753 152.703 115.188 1.00 96.83 A O -ATOM 7451 CB PHE B1328 111.284 151.489 112.615 1.00 96.83 A C -ATOM 7452 CG PHE B1328 111.361 150.619 111.402 1.00 96.83 A C -ATOM 7453 CD1 PHE B1328 112.211 149.534 111.367 1.00 96.83 A C -ATOM 7454 CD2 PHE B1328 110.602 150.901 110.287 1.00 96.83 A C -ATOM 7455 CE1 PHE B1328 112.289 148.739 110.250 1.00 96.83 A C -ATOM 7456 CE2 PHE B1328 110.678 150.108 109.167 1.00 96.83 A C -ATOM 7457 CZ PHE B1328 111.522 149.026 109.149 1.00 96.83 A C -ATOM 7458 N ASN B1329 111.600 151.562 115.779 1.00 91.72 A N -ATOM 7459 CA ASN B1329 111.861 152.422 116.921 1.00 91.72 A C -ATOM 7460 C ASN B1329 112.315 153.797 116.439 1.00 91.72 A C -ATOM 7461 O ASN B1329 112.799 153.934 115.316 1.00 91.72 A O -ATOM 7462 CB ASN B1329 112.908 151.793 117.836 1.00 91.72 A C -ATOM 7463 CG ASN B1329 114.203 151.504 117.128 1.00 91.72 A C -ATOM 7464 ND2 ASN B1329 114.528 150.227 116.994 1.00 91.72 A N -ATOM 7465 OD1 ASN B1329 114.916 152.416 116.716 1.00 91.72 A O -ATOM 7466 N PRO B1330 112.161 154.838 117.266 1.00 91.14 A N -ATOM 7467 CA PRO B1330 112.395 156.205 116.768 1.00 91.14 A C -ATOM 7468 C PRO B1330 113.779 156.432 116.192 1.00 91.14 A C -ATOM 7469 O PRO B1330 113.919 157.191 115.223 1.00 91.14 A O -ATOM 7470 CB PRO B1330 112.160 157.074 118.011 1.00 91.14 A C -ATOM 7471 CG PRO B1330 112.313 156.146 119.165 1.00 91.14 A C -ATOM 7472 CD PRO B1330 111.769 154.843 118.684 1.00 91.14 A C -ATOM 7473 N ILE B1331 114.806 155.794 116.754 1.00 88.33 A N -ATOM 7474 CA ILE B1331 116.165 155.999 116.264 1.00 88.33 A C -ATOM 7475 C ILE B1331 116.262 155.619 114.795 1.00 88.33 A C -ATOM 7476 O ILE B1331 116.719 156.406 113.957 1.00 88.33 A O -ATOM 7477 CB ILE B1331 117.161 155.196 117.113 1.00 88.33 A C -ATOM 7478 CG1 ILE B1331 117.265 155.798 118.507 1.00 88.33 A C -ATOM 7479 CG2 ILE B1331 118.511 155.155 116.442 1.00 88.33 A C -ATOM 7480 CD1 ILE B1331 118.252 155.097 119.385 1.00 88.33 A C -ATOM 7481 N GLN B1332 115.802 154.419 114.452 1.00 91.29 A N -ATOM 7482 CA GLN B1332 115.909 153.992 113.068 1.00 91.29 A C -ATOM 7483 C GLN B1332 114.894 154.683 112.172 1.00 91.29 A C -ATOM 7484 O GLN B1332 115.147 154.815 110.977 1.00 91.29 A O -ATOM 7485 CB GLN B1332 115.777 152.477 112.969 1.00 91.29 A C -ATOM 7486 CG GLN B1332 114.562 151.934 113.643 1.00 91.29 A C -ATOM 7487 CD GLN B1332 114.701 150.477 113.997 1.00 91.29 A C -ATOM 7488 NE2 GLN B1332 115.909 149.949 113.864 1.00 91.29 A N -ATOM 7489 OE1 GLN B1332 113.735 149.833 114.400 1.00 91.29 A O -ATOM 7490 N THR B1333 113.772 155.159 112.710 1.00 90.28 A N -ATOM 7491 CA THR B1333 112.894 155.985 111.889 1.00 90.28 A C -ATOM 7492 C THR B1333 113.596 157.264 111.472 1.00 90.28 A C -ATOM 7493 O THR B1333 113.451 157.719 110.333 1.00 90.28 A O -ATOM 7494 CB THR B1333 111.614 156.328 112.636 1.00 90.28 A C -ATOM 7495 CG2 THR B1333 110.914 155.071 113.090 1.00 90.28 A C -ATOM 7496 OG1 THR B1333 111.936 157.132 113.774 1.00 90.28 A O -ATOM 7497 N GLN B1334 114.349 157.870 112.390 1.00 92.01 A N -ATOM 7498 CA GLN B1334 115.103 159.071 112.052 1.00 92.01 A C -ATOM 7499 C GLN B1334 116.232 158.761 111.077 1.00 92.01 A C -ATOM 7500 O GLN B1334 116.479 159.525 110.138 1.00 92.01 A O -ATOM 7501 CB GLN B1334 115.645 159.714 113.324 1.00 92.01 A C -ATOM 7502 CG GLN B1334 116.428 160.983 113.100 1.00 92.01 A C -ATOM 7503 CD GLN B1334 116.700 161.721 114.390 1.00 92.01 A C -ATOM 7504 NE2 GLN B1334 117.939 162.150 114.577 1.00 92.01 A N -ATOM 7505 OE1 GLN B1334 115.806 161.897 115.216 1.00 92.01 A O -ATOM 7506 N VAL B1335 116.919 157.637 111.277 1.00 88.00 A N -ATOM 7507 CA VAL B1335 118.070 157.300 110.446 1.00 88.00 A C -ATOM 7508 C VAL B1335 117.682 156.792 109.058 1.00 88.00 A C -ATOM 7509 O VAL B1335 118.495 156.882 108.122 1.00 88.00 A O -ATOM 7510 CB VAL B1335 118.920 156.277 111.214 1.00 88.00 A C -ATOM 7511 CG1 VAL B1335 120.067 155.780 110.387 1.00 88.00 A C -ATOM 7512 CG2 VAL B1335 119.445 156.907 112.478 1.00 88.00 A C -ATOM 7513 N PHE B1336 116.454 156.295 108.893 1.00 91.20 A N -ATOM 7514 CA PHE B1336 116.087 155.577 107.679 1.00 91.20 A C -ATOM 7515 C PHE B1336 116.201 156.448 106.445 1.00 91.20 A C -ATOM 7516 O PHE B1336 116.695 155.996 105.412 1.00 91.20 A O -ATOM 7517 CB PHE B1336 114.668 155.035 107.808 1.00 91.20 A C -ATOM 7518 CG PHE B1336 114.055 154.607 106.507 1.00 91.20 A C -ATOM 7519 CD1 PHE B1336 114.246 153.330 106.029 1.00 91.20 A C -ATOM 7520 CD2 PHE B1336 113.272 155.478 105.774 1.00 91.20 A C -ATOM 7521 CE1 PHE B1336 113.679 152.934 104.843 1.00 91.20 A C -ATOM 7522 CE2 PHE B1336 112.706 155.085 104.587 1.00 91.20 A C -ATOM 7523 CZ PHE B1336 112.909 153.812 104.122 1.00 91.20 A C -ATOM 7524 N ASN B1337 115.715 157.683 106.511 1.00 87.93 A N -ATOM 7525 CA ASN B1337 115.750 158.523 105.323 1.00 87.93 A C -ATOM 7526 C ASN B1337 117.178 158.688 104.826 1.00 87.93 A C -ATOM 7527 O ASN B1337 117.482 158.393 103.664 1.00 87.93 A O -ATOM 7528 CB ASN B1337 115.121 159.877 105.623 1.00 87.93 A C -ATOM 7529 CG ASN B1337 114.762 160.636 104.374 1.00 87.93 A C -ATOM 7530 ND2 ASN B1337 113.800 161.539 104.488 1.00 87.93 A N -ATOM 7531 OD1 ASN B1337 115.339 160.412 103.313 1.00 87.93 A O -ATOM 7532 N THR B1338 118.080 159.085 105.722 1.00 90.87 A N -ATOM 7533 CA THR B1338 119.465 159.318 105.334 1.00 90.87 A C -ATOM 7534 C THR B1338 120.116 158.052 104.802 1.00 90.87 A C -ATOM 7535 O THR B1338 120.817 158.089 103.785 1.00 90.87 A O -ATOM 7536 CB THR B1338 120.257 159.860 106.520 1.00 90.87 A C -ATOM 7537 CG2 THR B1338 121.743 159.799 106.236 1.00 90.87 A C -ATOM 7538 OG1 THR B1338 119.877 161.218 106.771 1.00 90.87 A O -ATOM 7539 N VAL B1339 119.892 156.917 105.461 1.00 87.64 A N -ATOM 7540 CA VAL B1339 120.589 155.699 105.056 1.00 87.64 A C -ATOM 7541 C VAL B1339 119.995 155.130 103.775 1.00 87.64 A C -ATOM 7542 O VAL B1339 120.688 154.979 102.765 1.00 87.64 A O -ATOM 7543 CB VAL B1339 120.575 154.661 106.186 1.00 87.64 A C -ATOM 7544 CG1 VAL B1339 120.987 153.323 105.642 1.00 87.64 A C -ATOM 7545 CG2 VAL B1339 121.535 155.071 107.265 1.00 87.64 A C -ATOM 7546 N TYR B1340 118.706 154.803 103.797 1.00 91.44 A N -ATOM 7547 CA TYR B1340 118.102 154.082 102.685 1.00 91.44 A C -ATOM 7548 C TYR B1340 117.907 154.972 101.465 1.00 91.44 A C -ATOM 7549 O TYR B1340 118.076 154.512 100.332 1.00 91.44 A O -ATOM 7550 CB TYR B1340 116.775 153.485 103.129 1.00 91.44 A C -ATOM 7551 CG TYR B1340 116.109 152.581 102.124 1.00 91.44 A C -ATOM 7552 CD1 TYR B1340 115.279 153.095 101.142 1.00 91.44 A C -ATOM 7553 CD2 TYR B1340 116.286 151.210 102.177 1.00 91.44 A C -ATOM 7554 CE1 TYR B1340 114.661 152.273 100.234 1.00 91.44 A C -ATOM 7555 CE2 TYR B1340 115.670 150.381 101.274 1.00 91.44 A C -ATOM 7556 CZ TYR B1340 114.859 150.918 100.305 1.00 91.44 A C -ATOM 7557 OH TYR B1340 114.239 150.098 99.396 1.00 91.44 A O -ATOM 7558 N ASN B1341 117.522 156.233 101.653 1.00 92.95 A N -ATOM 7559 CA ASN B1341 117.167 157.064 100.512 1.00 92.95 A C -ATOM 7560 C ASN B1341 118.298 157.960 100.033 1.00 92.95 A C -ATOM 7561 O ASN B1341 118.075 158.784 99.143 1.00 92.95 A O -ATOM 7562 CB ASN B1341 115.940 157.915 100.834 1.00 92.95 A C -ATOM 7563 CG ASN B1341 114.647 157.172 100.605 1.00 92.95 A C -ATOM 7564 ND2 ASN B1341 113.553 157.711 101.124 1.00 92.95 A N -ATOM 7565 OD1 ASN B1341 114.628 156.126 99.959 1.00 92.95 A O -ATOM 7566 N SER B1342 119.497 157.830 100.592 1.00 94.66 A N -ATOM 7567 CA SER B1342 120.633 158.621 100.146 1.00 94.66 A C -ATOM 7568 C SER B1342 121.867 157.739 100.086 1.00 94.66 A C -ATOM 7569 O SER B1342 121.955 156.709 100.756 1.00 94.66 A O -ATOM 7570 CB SER B1342 120.892 159.821 101.061 1.00 94.66 A C -ATOM 7571 OG SER B1342 119.828 160.752 100.992 1.00 94.66 A O -ATOM 7572 N ASP B1343 122.829 158.159 99.274 1.00 98.15 A N -ATOM 7573 CA ASP B1343 124.057 157.405 99.045 1.00 98.15 A C -ATOM 7574 C ASP B1343 125.228 158.269 99.500 1.00 98.15 A C -ATOM 7575 O ASP B1343 125.821 159.000 98.704 1.00 98.15 A O -ATOM 7576 CB ASP B1343 124.177 157.007 97.573 1.00 98.15 A C -ATOM 7577 CG ASP B1343 125.370 156.111 97.301 1.00 98.15 A C -ATOM 7578 OD1 ASP B1343 126.153 155.845 98.235 1.00 98.15 A O -ATOM 7579 OD2 ASP B1343 125.523 155.665 96.145 1.00 98.15 A O1- -ATOM 7580 N ASP B1344 125.561 158.180 100.783 1.00 90.68 A N -ATOM 7581 CA ASP B1344 126.709 158.890 101.325 1.00 90.68 A C -ATOM 7582 C ASP B1344 127.104 158.231 102.635 1.00 90.68 A C -ATOM 7583 O ASP B1344 126.302 157.538 103.266 1.00 90.68 A O -ATOM 7584 CB ASP B1344 126.407 160.373 101.531 1.00 90.68 A C -ATOM 7585 CG ASP B1344 125.084 160.598 102.211 1.00 90.68 A C -ATOM 7586 OD1 ASP B1344 124.359 159.605 102.412 1.00 90.68 A O -ATOM 7587 OD2 ASP B1344 124.766 161.760 102.542 1.00 90.68 A O1- -ATOM 7588 N ASN B1345 128.352 158.455 103.034 1.00 81.34 A N -ATOM 7589 CA ASN B1345 128.860 157.836 104.248 1.00 81.34 A C -ATOM 7590 C ASN B1345 128.068 158.323 105.449 1.00 81.34 A C -ATOM 7591 O ASN B1345 127.665 159.485 105.514 1.00 81.34 A O -ATOM 7592 CB ASN B1345 130.339 158.158 104.421 1.00 81.34 A C -ATOM 7593 CG ASN B1345 131.140 157.866 103.180 1.00 81.34 A C -ATOM 7594 ND2 ASN B1345 131.313 158.874 102.337 1.00 81.34 A N -ATOM 7595 OD1 ASN B1345 131.597 156.744 102.974 1.00 81.34 A O -ATOM 7596 N VAL B1346 127.831 157.430 106.402 1.00 80.07 A N -ATOM 7597 CA VAL B1346 126.990 157.758 107.543 1.00 80.07 A C -ATOM 7598 C VAL B1346 127.574 157.135 108.801 1.00 80.07 A C -ATOM 7599 O VAL B1346 128.200 156.071 108.759 1.00 80.07 A O -ATOM 7600 CB VAL B1346 125.538 157.292 107.317 1.00 80.07 A C -ATOM 7601 CG1 VAL B1346 125.477 155.795 107.257 1.00 80.07 A C -ATOM 7602 CG2 VAL B1346 124.634 157.809 108.406 1.00 80.07 A C -ATOM 7603 N PHE B1347 127.387 157.820 109.923 1.00 81.17 A N -ATOM 7604 CA PHE B1347 127.816 157.347 111.230 1.00 81.17 A C -ATOM 7605 C PHE B1347 126.622 157.362 112.169 1.00 81.17 A C -ATOM 7606 O PHE B1347 125.918 158.370 112.259 1.00 81.17 A O -ATOM 7607 CB PHE B1347 128.937 158.222 111.784 1.00 81.17 A C -ATOM 7608 CG PHE B1347 129.313 157.909 113.201 1.00 81.17 A C -ATOM 7609 CD1 PHE B1347 130.222 156.912 113.484 1.00 81.17 A C -ATOM 7610 CD2 PHE B1347 128.781 158.630 114.248 1.00 81.17 A C -ATOM 7611 CE1 PHE B1347 130.579 156.631 114.783 1.00 81.17 A C -ATOM 7612 CE2 PHE B1347 129.135 158.350 115.547 1.00 81.17 A C -ATOM 7613 CZ PHE B1347 130.035 157.350 115.814 1.00 81.17 A C -ATOM 7614 N VAL B1348 126.398 156.257 112.870 1.00 83.99 A N -ATOM 7615 CA VAL B1348 125.256 156.113 113.761 1.00 83.99 A C -ATOM 7616 C VAL B1348 125.772 155.772 115.147 1.00 83.99 A C -ATOM 7617 O VAL B1348 126.312 154.680 115.368 1.00 83.99 A O -ATOM 7618 CB VAL B1348 124.278 155.044 113.274 1.00 83.99 A C -ATOM 7619 CG1 VAL B1348 123.139 154.921 114.254 1.00 83.99 A C -ATOM 7620 CG2 VAL B1348 123.762 155.401 111.906 1.00 83.99 A C -ATOM 7621 N GLY B1349 125.585 156.688 116.085 1.00 85.32 A N -ATOM 7622 CA GLY B1349 125.985 156.455 117.452 1.00 85.32 A C -ATOM 7623 C GLY B1349 124.791 156.379 118.371 1.00 85.32 A C -ATOM 7624 O GLY B1349 124.122 157.385 118.614 1.00 85.32 A O -ATOM 7625 N ALA B1350 124.505 155.188 118.878 1.00 84.59 A N -ATOM 7626 CA ALA B1350 123.372 154.956 119.752 1.00 84.59 A C -ATOM 7627 C ALA B1350 123.788 153.984 120.842 1.00 84.59 A C -ATOM 7628 O ALA B1350 124.715 153.191 120.644 1.00 84.59 A O -ATOM 7629 CB ALA B1350 122.172 154.389 118.979 1.00 84.59 A C -ATOM 7630 N PRO B1351 123.134 154.024 121.999 1.00 84.21 A N -ATOM 7631 CA PRO B1351 123.463 153.067 123.056 1.00 84.21 A C -ATOM 7632 C PRO B1351 123.220 151.650 122.578 1.00 84.21 A C -ATOM 7633 O PRO B1351 122.289 151.386 121.816 1.00 84.21 A O -ATOM 7634 CB PRO B1351 122.508 153.444 124.190 1.00 84.21 A C -ATOM 7635 CG PRO B1351 122.071 154.815 123.882 1.00 84.21 A C -ATOM 7636 CD PRO B1351 122.057 154.933 122.404 1.00 84.21 A C -ATOM 7637 N THR B1352 124.074 150.737 123.026 1.00 87.45 A N -ATOM 7638 CA THR B1352 123.974 149.361 122.569 1.00 87.45 A C -ATOM 7639 C THR B1352 122.621 148.779 122.951 1.00 87.45 A C -ATOM 7640 O THR B1352 122.098 149.032 124.038 1.00 87.45 A O -ATOM 7641 CB THR B1352 125.104 148.521 123.153 1.00 87.45 A C -ATOM 7642 CG2 THR B1352 125.149 148.663 124.659 1.00 87.45 A C -ATOM 7643 OG1 THR B1352 124.902 147.147 122.804 1.00 87.45 A O -ATOM 7644 N GLY B1353 122.042 148.014 122.038 1.00 87.00 A N -ATOM 7645 CA GLY B1353 120.687 147.550 122.207 1.00 87.00 A C -ATOM 7646 C GLY B1353 119.637 148.405 121.538 1.00 87.00 A C -ATOM 7647 O GLY B1353 118.449 148.235 121.830 1.00 87.00 A O -ATOM 7648 N SER B1354 120.031 149.318 120.656 1.00 88.15 A N -ATOM 7649 CA SER B1354 119.096 150.168 119.938 1.00 88.15 A C -ATOM 7650 C SER B1354 118.838 149.690 118.518 1.00 88.15 A C -ATOM 7651 O SER B1354 118.198 150.403 117.744 1.00 88.15 A O -ATOM 7652 CB SER B1354 119.611 151.602 119.915 1.00 88.15 A C -ATOM 7653 OG SER B1354 120.032 151.984 121.207 1.00 88.15 A O -ATOM 7654 N GLY B1355 119.316 148.504 118.159 1.00 95.11 A N -ATOM 7655 CA GLY B1355 119.080 147.967 116.835 1.00 95.11 A C -ATOM 7656 C GLY B1355 119.755 148.707 115.698 1.00 95.11 A C -ATOM 7657 O GLY B1355 119.126 148.979 114.673 1.00 95.11 A O -ATOM 7658 N LYS B1356 121.034 149.044 115.859 1.00 94.56 A N -ATOM 7659 CA LYS B1356 121.781 149.631 114.755 1.00 94.56 A C -ATOM 7660 C LYS B1356 122.013 148.634 113.627 1.00 94.56 A C -ATOM 7661 O LYS B1356 122.216 149.043 112.475 1.00 94.56 A O -ATOM 7662 CB LYS B1356 123.113 150.182 115.266 1.00 94.56 A C -ATOM 7663 CG LYS B1356 122.956 151.216 116.364 1.00 94.56 A C -ATOM 7664 CD LYS B1356 124.295 151.679 116.897 1.00 94.56 A C -ATOM 7665 CE LYS B1356 125.072 150.530 117.493 1.00 94.56 A C -ATOM 7666 NZ LYS B1356 124.300 149.864 118.566 1.00 94.56 A N1+ -ATOM 7667 N THR B1357 121.981 147.336 113.930 1.00 97.26 A N -ATOM 7668 CA THR B1357 122.086 146.338 112.876 1.00 97.26 A C -ATOM 7669 C THR B1357 120.965 146.495 111.865 1.00 97.26 A C -ATOM 7670 O THR B1357 121.150 146.202 110.681 1.00 97.26 A O -ATOM 7671 CB THR B1357 122.079 144.940 113.483 1.00 97.26 A C -ATOM 7672 CG2 THR B1357 122.166 143.881 112.401 1.00 97.26 A C -ATOM 7673 OG1 THR B1357 123.204 144.805 114.358 1.00 97.26 A O -ATOM 7674 N ILE B1358 119.806 146.981 112.301 1.00 98.59 A N -ATOM 7675 CA ILE B1358 118.741 147.264 111.352 1.00 98.59 A C -ATOM 7676 C ILE B1358 119.149 148.389 110.413 1.00 98.59 A C -ATOM 7677 O ILE B1358 118.800 148.380 109.230 1.00 98.59 A O -ATOM 7678 CB ILE B1358 117.438 147.587 112.094 1.00 98.59 A C -ATOM 7679 CG1 ILE B1358 117.094 146.449 113.048 1.00 98.59 A C -ATOM 7680 CG2 ILE B1358 116.321 147.793 111.102 1.00 98.59 A C -ATOM 7681 CD1 ILE B1358 116.964 145.116 112.361 1.00 98.59 A C -ATOM 7682 N CYS B1359 119.896 149.373 110.914 1.00 99.67 A N -ATOM 7683 CA CYS B1359 120.402 150.419 110.030 1.00 99.67 A C -ATOM 7684 C CYS B1359 121.408 149.857 109.034 1.00 99.67 A C -ATOM 7685 O CYS B1359 121.405 150.231 107.851 1.00 99.67 A O -ATOM 7686 CB CYS B1359 121.029 151.540 110.851 1.00 99.67 A C -ATOM 7687 SG CYS B1359 119.993 152.127 112.202 1.00 99.67 A S -ATOM 7688 N ALA B1360 122.281 148.960 109.493 1.00 98.73 A N -ATOM 7689 CA ALA B1360 123.206 148.319 108.565 1.00 98.73 A C -ATOM 7690 C ALA B1360 122.450 147.547 107.494 1.00 98.73 A C -ATOM 7691 O ALA B1360 122.818 147.577 106.314 1.00 98.73 A O -ATOM 7692 CB ALA B1360 124.157 147.395 109.319 1.00 98.73 A C -ATOM 7693 N GLU B1361 121.389 146.847 107.889 1.00103.70 A N -ATOM 7694 CA GLU B1361 120.577 146.135 106.915 1.00103.70 A C -ATOM 7695 C GLU B1361 119.867 147.095 105.976 1.00103.70 A C -ATOM 7696 O GLU B1361 119.652 146.763 104.811 1.00103.70 A O -ATOM 7697 CB GLU B1361 119.572 145.232 107.620 1.00103.70 A C -ATOM 7698 CG GLU B1361 120.210 144.093 108.383 1.00103.70 A C -ATOM 7699 CD GLU B1361 119.191 143.214 109.076 1.00103.70 A C -ATOM 7700 OE1 GLU B1361 117.981 143.405 108.838 1.00103.70 A O -ATOM 7701 OE2 GLU B1361 119.599 142.332 109.861 1.00103.70 A O1- -ATOM 7702 N PHE B1362 119.496 148.280 106.457 1.00 95.55 A N -ATOM 7703 CA PHE B1362 118.949 149.293 105.562 1.00 95.55 A C -ATOM 7704 C PHE B1362 119.959 149.655 104.485 1.00 95.55 A C -ATOM 7705 O PHE B1362 119.620 149.749 103.298 1.00 95.55 A O -ATOM 7706 CB PHE B1362 118.559 150.537 106.352 1.00 95.55 A C -ATOM 7707 CG PHE B1362 117.234 150.439 107.024 1.00 95.55 A C -ATOM 7708 CD1 PHE B1362 116.203 149.727 106.448 1.00 95.55 A C -ATOM 7709 CD2 PHE B1362 117.017 151.064 108.232 1.00 95.55 A C -ATOM 7710 CE1 PHE B1362 114.980 149.641 107.069 1.00 95.55 A C -ATOM 7711 CE2 PHE B1362 115.800 150.981 108.856 1.00 95.55 A C -ATOM 7712 CZ PHE B1362 114.779 150.268 108.276 1.00 95.55 A C -ATOM 7713 N ALA B1363 121.212 149.861 104.887 1.00 93.95 A N -ATOM 7714 CA ALA B1363 122.247 150.176 103.908 1.00 93.95 A C -ATOM 7715 C ALA B1363 122.426 149.036 102.916 1.00 93.95 A C -ATOM 7716 O ALA B1363 122.552 149.260 101.705 1.00 93.95 A O -ATOM 7717 CB ALA B1363 123.563 150.483 104.613 1.00 93.95 A C -ATOM 7718 N ILE B1364 122.433 147.802 103.416 1.00 94.79 A N -ATOM 7719 CA ILE B1364 122.611 146.647 102.542 1.00 94.79 A C -ATOM 7720 C ILE B1364 121.457 146.537 101.558 1.00 94.79 A C -ATOM 7721 O ILE B1364 121.656 146.224 100.379 1.00 94.79 A O -ATOM 7722 CB ILE B1364 122.769 145.369 103.378 1.00 94.79 A C -ATOM 7723 CG1 ILE B1364 124.111 145.383 104.096 1.00 94.79 A C -ATOM 7724 CG2 ILE B1364 122.680 144.156 102.499 1.00 94.79 A C -ATOM 7725 CD1 ILE B1364 124.412 144.108 104.812 1.00 94.79 A C -ATOM 7726 N LEU B1365 120.233 146.778 102.024 1.00 97.88 A N -ATOM 7727 CA LEU B1365 119.082 146.724 101.134 1.00 97.88 A C -ATOM 7728 C LEU B1365 119.162 147.802 100.066 1.00 97.88 A C -ATOM 7729 O LEU B1365 118.813 147.558 98.907 1.00 97.88 A O -ATOM 7730 CB LEU B1365 117.790 146.855 101.932 1.00 97.88 A C -ATOM 7731 CG LEU B1365 117.460 145.667 102.826 1.00 97.88 A C -ATOM 7732 CD1 LEU B1365 116.153 145.895 103.543 1.00 97.88 A C -ATOM 7733 CD2 LEU B1365 117.393 144.419 101.990 1.00 97.88 A C -ATOM 7734 N ARG B1366 119.612 149.004 100.432 1.00 96.72 A N -ATOM 7735 CA ARG B1366 119.792 150.027 99.408 1.00 96.72 A C -ATOM 7736 C ARG B1366 120.821 149.585 98.383 1.00 96.72 A C -ATOM 7737 O ARG B1366 120.648 149.812 97.182 1.00 96.72 A O -ATOM 7738 CB ARG B1366 120.212 151.359 100.015 1.00 96.72 A C -ATOM 7739 CG ARG B1366 120.501 152.397 98.942 1.00 96.72 A C -ATOM 7740 CD ARG B1366 120.995 153.699 99.514 1.00 96.72 A C -ATOM 7741 NE ARG B1366 121.316 154.651 98.460 1.00 96.72 A N -ATOM 7742 CZ ARG B1366 120.426 155.427 97.860 1.00 96.72 A C -ATOM 7743 NH1 ARG B1366 119.147 155.399 98.194 1.00 96.72 A N1+ -ATOM 7744 NH2 ARG B1366 120.829 156.251 96.899 1.00 96.72 A N -ATOM 7745 N MET B1367 121.906 148.959 98.839 1.00101.84 A N -ATOM 7746 CA MET B1367 122.914 148.479 97.900 1.00101.84 A C -ATOM 7747 C MET B1367 122.337 147.424 96.966 1.00101.84 A C -ATOM 7748 O MET B1367 122.597 147.446 95.757 1.00101.84 A O -ATOM 7749 CB MET B1367 124.119 147.925 98.654 1.00101.84 A C -ATOM 7750 CG MET B1367 125.227 147.437 97.747 1.00101.84 A C -ATOM 7751 SD MET B1367 125.116 145.681 97.381 1.00101.84 A S -ATOM 7752 CE MET B1367 125.811 144.989 98.872 1.00101.84 A C -ATOM 7753 N LEU B1368 121.553 146.492 97.507 1.00101.62 A N -ATOM 7754 CA LEU B1368 120.953 145.457 96.671 1.00101.62 A C -ATOM 7755 C LEU B1368 119.986 146.057 95.663 1.00101.62 A C -ATOM 7756 O LEU B1368 119.902 145.594 94.520 1.00101.62 A O -ATOM 7757 CB LEU B1368 120.243 144.420 97.536 1.00101.62 A C -ATOM 7758 CG LEU B1368 121.148 143.522 98.372 1.00101.62 A C -ATOM 7759 CD1 LEU B1368 120.340 142.431 99.041 1.00101.62 A C -ATOM 7760 CD2 LEU B1368 122.220 142.926 97.495 1.00101.62 A C -ATOM 7761 N LEU B1369 119.231 147.074 96.072 1.00105.22 A N -ATOM 7762 CA LEU B1369 118.330 147.733 95.135 1.00105.22 A C -ATOM 7763 C LEU B1369 119.110 148.477 94.059 1.00105.22 A C -ATOM 7764 O LEU B1369 118.696 148.508 92.895 1.00105.22 A O -ATOM 7765 CB LEU B1369 117.402 148.682 95.887 1.00105.22 A C -ATOM 7766 CG LEU B1369 116.095 149.032 95.186 1.00105.22 A C -ATOM 7767 CD1 LEU B1369 115.407 147.759 94.749 1.00105.22 A C -ATOM 7768 CD2 LEU B1369 115.203 149.827 96.118 1.00105.22 A C -ATOM 7769 N GLN B1370 120.238 149.085 94.432 1.00109.57 A N -ATOM 7770 CA GLN B1370 121.049 149.814 93.463 1.00109.57 A C -ATOM 7771 C GLN B1370 121.594 148.886 92.388 1.00109.57 A C -ATOM 7772 O GLN B1370 121.539 149.204 91.196 1.00109.57 A O -ATOM 7773 CB GLN B1370 122.196 150.529 94.174 1.00109.57 A C -ATOM 7774 CG GLN B1370 121.819 151.858 94.794 1.00109.57 A C -ATOM 7775 CD GLN B1370 121.705 152.963 93.766 1.00109.57 A C -ATOM 7776 NE2 GLN B1370 121.303 154.146 94.214 1.00109.57 A N -ATOM 7777 OE1 GLN B1370 121.980 152.759 92.584 1.00109.57 A O -ATOM 7778 N SER B1371 122.123 147.736 92.789 1.00111.27 A N -ATOM 7779 CA SER B1371 122.699 146.785 91.855 1.00111.27 A C -ATOM 7780 C SER B1371 122.281 145.381 92.254 1.00111.27 A C -ATOM 7781 O SER B1371 122.328 145.027 93.435 1.00111.27 A O -ATOM 7782 CB SER B1371 124.225 146.885 91.822 1.00111.27 A C -ATOM 7783 OG SER B1371 124.770 145.899 90.963 1.00111.27 A O -ATOM 7784 N SER B1372 121.888 144.581 91.262 1.00115.20 A N -ATOM 7785 CA SER B1372 121.424 143.228 91.549 1.00115.20 A C -ATOM 7786 C SER B1372 122.517 142.402 92.212 1.00115.20 A C -ATOM 7787 O SER B1372 122.251 141.645 93.152 1.00115.20 A O -ATOM 7788 CB SER B1372 120.945 142.551 90.266 1.00115.20 A C -ATOM 7789 OG SER B1372 119.851 143.252 89.702 1.00115.20 A O -ATOM 7790 N GLU B1373 123.752 142.534 91.737 1.00110.42 A N -ATOM 7791 CA GLU B1373 124.897 141.848 92.323 1.00110.42 A C -ATOM 7792 C GLU B1373 125.869 142.897 92.839 1.00110.42 A C -ATOM 7793 O GLU B1373 126.554 143.559 92.052 1.00110.42 A O -ATOM 7794 CB GLU B1373 125.571 140.928 91.310 1.00110.42 A C -ATOM 7795 CG GLU B1373 126.801 140.230 91.857 1.00110.42 A C -ATOM 7796 CD GLU B1373 127.199 139.028 91.033 1.00110.42 A C -ATOM 7797 OE1 GLU B1373 126.456 138.681 90.092 1.00110.42 A O -ATOM 7798 OE2 GLU B1373 128.254 138.428 91.329 1.00110.42 A O1- -ATOM 7799 N GLY B1374 125.926 143.047 94.158 1.00 99.18 A N -ATOM 7800 CA GLY B1374 126.856 143.966 94.774 1.00 99.18 A C -ATOM 7801 C GLY B1374 127.539 143.299 95.947 1.00 99.18 A C -ATOM 7802 O GLY B1374 127.131 142.232 96.407 1.00 99.18 A O -ATOM 7803 N ARG B1375 128.595 143.945 96.426 1.00 94.12 A N -ATOM 7804 CA ARG B1375 129.415 143.399 97.496 1.00 94.12 A C -ATOM 7805 C ARG B1375 129.395 144.345 98.684 1.00 94.12 A C -ATOM 7806 O ARG B1375 129.658 145.542 98.534 1.00 94.12 A O -ATOM 7807 CB ARG B1375 130.846 143.168 97.019 1.00 94.12 A C -ATOM 7808 CG ARG B1375 130.949 142.177 95.886 1.00 94.12 A C -ATOM 7809 CD ARG B1375 132.373 142.038 95.406 1.00 94.12 A C -ATOM 7810 NE ARG B1375 132.472 141.063 94.330 1.00 94.12 A N -ATOM 7811 CZ ARG B1375 133.571 140.838 93.624 1.00 94.12 A C -ATOM 7812 NH1 ARG B1375 134.683 141.517 93.844 1.00 94.12 A N1+ -ATOM 7813 NH2 ARG B1375 133.551 139.910 92.673 1.00 94.12 A N -ATOM 7814 N CYS B1376 129.085 143.808 99.855 1.00 91.01 A N -ATOM 7815 CA CYS B1376 129.157 144.535 101.110 1.00 91.01 A C -ATOM 7816 C CYS B1376 130.091 143.797 102.049 1.00 91.01 A C -ATOM 7817 O CYS B1376 130.093 142.565 102.090 1.00 91.01 A O -ATOM 7818 CB CYS B1376 127.788 144.671 101.759 1.00 91.01 A C -ATOM 7819 SG CYS B1376 127.847 145.182 103.481 1.00 91.01 A S -ATOM 7820 N VAL B1377 130.892 144.548 102.794 1.00 81.07 A N -ATOM 7821 CA VAL B1377 131.846 143.969 103.730 1.00 81.07 A C -ATOM 7822 C VAL B1377 131.503 144.479 105.117 1.00 81.07 A C -ATOM 7823 O VAL B1377 131.585 145.684 105.377 1.00 81.07 A O -ATOM 7824 CB VAL B1377 133.292 144.310 103.366 1.00 81.07 A C -ATOM 7825 CG1 VAL B1377 134.228 143.702 104.377 1.00 81.07 A C -ATOM 7826 CG2 VAL B1377 133.616 143.804 101.984 1.00 81.07 A C -ATOM 7827 N TYR B1378 131.140 143.570 106.012 1.00 82.14 A N -ATOM 7828 CA TYR B1378 130.753 143.907 107.374 1.00 82.14 A C -ATOM 7829 C TYR B1378 131.856 143.468 108.324 1.00 82.14 A C -ATOM 7830 O TYR B1378 132.104 142.267 108.477 1.00 82.14 A O -ATOM 7831 CB TYR B1378 129.435 143.227 107.728 1.00 82.14 A C -ATOM 7832 CG TYR B1378 128.939 143.480 109.125 1.00 82.14 A C -ATOM 7833 CD1 TYR B1378 129.394 142.727 110.191 1.00 82.14 A C -ATOM 7834 CD2 TYR B1378 127.984 144.447 109.370 1.00 82.14 A C -ATOM 7835 CE1 TYR B1378 128.929 142.943 111.459 1.00 82.14 A C -ATOM 7836 CE2 TYR B1378 127.511 144.671 110.633 1.00 82.14 A C -ATOM 7837 CZ TYR B1378 127.987 143.915 111.675 1.00 82.14 A C -ATOM 7838 OH TYR B1378 127.519 144.131 112.946 1.00 82.14 A O -ATOM 7839 N ILE B1379 132.487 144.430 108.986 1.00 81.19 A N -ATOM 7840 CA ILE B1379 133.632 144.179 109.849 1.00 81.19 A C -ATOM 7841 C ILE B1379 133.227 144.407 111.293 1.00 81.19 A C -ATOM 7842 O ILE B1379 132.814 145.515 111.658 1.00 81.19 A O -ATOM 7843 CB ILE B1379 134.813 145.085 109.482 1.00 81.19 A C -ATOM 7844 CG1 ILE B1379 135.248 144.824 108.049 1.00 81.19 A C -ATOM 7845 CG2 ILE B1379 135.952 144.842 110.430 1.00 81.19 A C -ATOM 7846 CD1 ILE B1379 135.624 143.401 107.803 1.00 81.19 A C -ATOM 7847 N THR B1380 133.390 143.382 112.122 1.00 86.35 A N -ATOM 7848 CA THR B1380 133.065 143.485 113.534 1.00 86.35 A C -ATOM 7849 C THR B1380 134.256 143.060 114.382 1.00 86.35 A C -ATOM 7850 O THR B1380 134.870 142.025 114.102 1.00 86.35 A O -ATOM 7851 CB THR B1380 131.862 142.627 113.878 1.00 86.35 A C -ATOM 7852 CG2 THR B1380 131.946 141.312 113.153 1.00 86.35 A C -ATOM 7853 OG1 THR B1380 131.842 142.393 115.290 1.00 86.35 A O -ATOM 7854 N PRO B1381 134.612 143.822 115.415 1.00 88.60 A N -ATOM 7855 CA PRO B1381 135.877 143.561 116.116 1.00 88.60 A C -ATOM 7856 C PRO B1381 135.926 142.238 116.851 1.00 88.60 A C -ATOM 7857 O PRO B1381 137.023 141.717 117.078 1.00 88.60 A O -ATOM 7858 CB PRO B1381 135.988 144.744 117.086 1.00 88.60 A C -ATOM 7859 CG PRO B1381 135.102 145.784 116.518 1.00 88.60 A C -ATOM 7860 CD PRO B1381 133.963 145.042 115.904 1.00 88.60 A C -ATOM 7861 N MET B1382 134.788 141.680 117.242 1.00 94.90 A N -ATOM 7862 CA MET B1382 134.771 140.461 118.036 1.00 94.90 A C -ATOM 7863 C MET B1382 134.366 139.279 117.172 1.00 94.90 A C -ATOM 7864 O MET B1382 133.395 139.357 116.413 1.00 94.90 A O -ATOM 7865 CB MET B1382 133.825 140.592 119.225 1.00 94.90 A C -ATOM 7866 CG MET B1382 134.258 141.632 120.234 1.00 94.90 A C -ATOM 7867 SD MET B1382 136.020 141.545 120.603 1.00 94.90 A S -ATOM 7868 CE MET B1382 136.175 139.884 121.257 1.00 94.90 A C -ATOM 7869 N GLU B1383 135.117 138.187 117.297 1.00 97.80 A N -ATOM 7870 CA GLU B1383 134.869 136.999 116.486 1.00 97.80 A C -ATOM 7871 C GLU B1383 133.493 136.399 116.770 1.00 97.80 A C -ATOM 7872 O GLU B1383 132.757 136.020 115.847 1.00 97.80 A O -ATOM 7873 CB GLU B1383 135.970 135.974 116.747 1.00 97.80 A C -ATOM 7874 CG GLU B1383 135.625 134.574 116.318 1.00 97.80 A C -ATOM 7875 CD GLU B1383 135.470 134.445 114.821 1.00 97.80 A C -ATOM 7876 OE1 GLU B1383 136.370 134.895 114.083 1.00 97.80 A O -ATOM 7877 OE2 GLU B1383 134.443 133.892 114.378 1.00 97.80 A O1- -ATOM 7878 N ALA B1384 133.129 136.309 118.049 1.00 96.27 A N -ATOM 7879 CA ALA B1384 131.830 135.750 118.408 1.00 96.27 A C -ATOM 7880 C ALA B1384 130.694 136.590 117.841 1.00 96.27 A C -ATOM 7881 O ALA B1384 129.685 136.051 117.365 1.00 96.27 A O -ATOM 7882 CB ALA B1384 131.710 135.636 119.924 1.00 96.27 A C -ATOM 7883 N LEU B1385 130.835 137.915 117.893 1.00 92.51 A N -ATOM 7884 CA LEU B1385 129.844 138.783 117.268 1.00 92.51 A C -ATOM 7885 C LEU B1385 129.747 138.505 115.777 1.00 92.51 A C -ATOM 7886 O LEU B1385 128.653 138.531 115.202 1.00 92.51 A O -ATOM 7887 CB LEU B1385 130.195 140.248 117.510 1.00 92.51 A C -ATOM 7888 CG LEU B1385 130.044 140.771 118.932 1.00 92.51 A C -ATOM 7889 CD1 LEU B1385 130.468 142.222 118.995 1.00 92.51 A C -ATOM 7890 CD2 LEU B1385 128.610 140.621 119.376 1.00 92.51 A C -ATOM 7891 N ALA B1386 130.886 138.249 115.131 1.00 95.19 A N -ATOM 7892 CA ALA B1386 130.862 137.918 113.713 1.00 95.19 A C -ATOM 7893 C ALA B1386 130.050 136.661 113.465 1.00 95.19 A C -ATOM 7894 O ALA B1386 129.244 136.611 112.531 1.00 95.19 A O -ATOM 7895 CB ALA B1386 132.283 137.741 113.185 1.00 95.19 A C -ATOM 7896 N GLU B1387 130.242 135.638 114.297 1.00 97.54 A N -ATOM 7897 CA GLU B1387 129.463 134.416 114.124 1.00 97.54 A C -ATOM 7898 C GLU B1387 127.973 134.685 114.303 1.00 97.54 A C -ATOM 7899 O GLU B1387 127.146 134.196 113.521 1.00 97.54 A O -ATOM 7900 CB GLU B1387 129.940 133.345 115.102 1.00 97.54 A C -ATOM 7901 CG GLU B1387 129.515 131.932 114.738 1.00 97.54 A C -ATOM 7902 CD GLU B1387 128.029 131.685 114.922 1.00 97.54 A C -ATOM 7903 OE1 GLU B1387 127.455 132.197 115.905 1.00 97.54 A O -ATOM 7904 OE2 GLU B1387 127.432 130.987 114.076 1.00 97.54 A O1- -ATOM 7905 N GLN B1388 127.610 135.444 115.338 1.00 98.77 A N -ATOM 7906 CA GLN B1388 126.196 135.710 115.583 1.00 98.77 A C -ATOM 7907 C GLN B1388 125.570 136.454 114.413 1.00 98.77 A C -ATOM 7908 O GLN B1388 124.475 136.105 113.951 1.00 98.77 A O -ATOM 7909 CB GLN B1388 126.020 136.502 116.875 1.00 98.77 A C -ATOM 7910 CG GLN B1388 126.577 135.815 118.108 1.00 98.77 A C -ATOM 7911 CD GLN B1388 126.535 136.704 119.335 1.00 98.77 A C -ATOM 7912 NE2 GLN B1388 127.254 136.308 120.381 1.00 98.77 A N -ATOM 7913 OE1 GLN B1388 125.869 137.739 119.341 1.00 98.77 A O -ATOM 7914 N VAL B1389 126.262 137.472 113.907 1.00 94.39 A N -ATOM 7915 CA VAL B1389 125.741 138.232 112.779 1.00 94.39 A C -ATOM 7916 C VAL B1389 125.619 137.340 111.553 1.00 94.39 A C -ATOM 7917 O VAL B1389 124.660 137.445 110.783 1.00 94.39 A O -ATOM 7918 CB VAL B1389 126.626 139.454 112.502 1.00 94.39 A C -ATOM 7919 CG1 VAL B1389 126.240 140.084 111.188 1.00 94.39 A C -ATOM 7920 CG2 VAL B1389 126.477 140.455 113.621 1.00 94.39 A C -ATOM 7921 N TYR B1390 126.598 136.458 111.345 1.00 94.33 A N -ATOM 7922 CA TYR B1390 126.531 135.570 110.194 1.00 94.33 A C -ATOM 7923 C TYR B1390 125.313 134.675 110.269 1.00 94.33 A C -ATOM 7924 O TYR B1390 124.616 134.482 109.270 1.00 94.33 A O -ATOM 7925 CB TYR B1390 127.791 134.722 110.093 1.00 94.33 A C -ATOM 7926 CG TYR B1390 127.651 133.557 109.146 1.00 94.33 A C -ATOM 7927 CD1 TYR B1390 127.420 133.760 107.796 1.00 94.33 A C -ATOM 7928 CD2 TYR B1390 127.756 132.255 109.601 1.00 94.33 A C -ATOM 7929 CE1 TYR B1390 127.296 132.701 106.929 1.00 94.33 A C -ATOM 7930 CE2 TYR B1390 127.634 131.189 108.741 1.00 94.33 A C -ATOM 7931 CZ TYR B1390 127.404 131.419 107.405 1.00 94.33 A C -ATOM 7932 OH TYR B1390 127.280 130.364 106.536 1.00 94.33 A O -ATOM 7933 N MET B1391 125.035 134.123 111.447 1.00 99.81 A N -ATOM 7934 CA MET B1391 123.856 133.275 111.585 1.00 99.81 A C -ATOM 7935 C MET B1391 122.584 134.068 111.311 1.00 99.81 A C -ATOM 7936 O MET B1391 121.701 133.620 110.565 1.00 99.81 A O -ATOM 7937 CB MET B1391 123.817 132.654 112.977 1.00 99.81 A C -ATOM 7938 CG MET B1391 122.588 131.817 113.233 1.00 99.81 A C -ATOM 7939 SD MET B1391 122.607 131.059 114.866 1.00 99.81 A S -ATOM 7940 CE MET B1391 124.103 130.078 114.773 1.00 99.81 A C -ATOM 7941 N ASP B1392 122.490 135.269 111.884 1.00103.23 A N -ATOM 7942 CA ASP B1392 121.284 136.071 111.702 1.00103.23 A C -ATOM 7943 C ASP B1392 121.054 136.407 110.234 1.00103.23 A C -ATOM 7944 O ASP B1392 119.942 136.243 109.719 1.00103.23 A O -ATOM 7945 CB ASP B1392 121.376 137.349 112.529 1.00103.23 A C -ATOM 7946 CG ASP B1392 120.138 138.208 112.410 1.00103.23 A C -ATOM 7947 OD1 ASP B1392 119.074 137.674 112.039 1.00103.23 A O -ATOM 7948 OD2 ASP B1392 120.232 139.423 112.682 1.00103.23 A O1- -ATOM 7949 N TRP B1393 122.093 136.862 109.539 1.00 99.83 A N -ATOM 7950 CA TRP B1393 121.910 137.270 108.153 1.00 99.83 A C -ATOM 7951 C TRP B1393 121.791 136.083 107.210 1.00 99.83 A C -ATOM 7952 O TRP B1393 121.173 136.207 106.148 1.00 99.83 A O -ATOM 7953 CB TRP B1393 123.047 138.190 107.722 1.00 99.83 A C -ATOM 7954 CG TRP B1393 122.873 139.572 108.242 1.00 99.83 A C -ATOM 7955 CD1 TRP B1393 121.823 140.040 108.966 1.00 99.83 A C -ATOM 7956 CD2 TRP B1393 123.773 140.670 108.081 1.00 99.83 A C -ATOM 7957 CE2 TRP B1393 123.201 141.774 108.736 1.00 99.83 A C -ATOM 7958 CE3 TRP B1393 125.005 140.827 107.447 1.00 99.83 A C -ATOM 7959 NE1 TRP B1393 122.010 141.364 109.269 1.00 99.83 A N -ATOM 7960 CZ2 TRP B1393 123.818 143.015 108.776 1.00 99.83 A C -ATOM 7961 CZ3 TRP B1393 125.615 142.059 107.488 1.00 99.83 A C -ATOM 7962 CH2 TRP B1393 125.022 143.138 108.148 1.00 99.83 A C -ATOM 7963 N TYR B1394 122.365 134.933 107.562 1.00104.77 A N -ATOM 7964 CA TYR B1394 122.085 133.725 106.800 1.00104.77 A C -ATOM 7965 C TYR B1394 120.612 133.371 106.896 1.00104.77 A C -ATOM 7966 O TYR B1394 119.991 132.980 105.902 1.00104.77 A O -ATOM 7967 CB TYR B1394 122.947 132.573 107.307 1.00104.77 A C -ATOM 7968 CG TYR B1394 123.062 131.420 106.344 1.00104.77 A C -ATOM 7969 CD1 TYR B1394 121.994 130.567 106.119 1.00104.77 A C -ATOM 7970 CD2 TYR B1394 124.246 131.177 105.670 1.00104.77 A C -ATOM 7971 CE1 TYR B1394 122.098 129.515 105.243 1.00104.77 A C -ATOM 7972 CE2 TYR B1394 124.361 130.124 104.795 1.00104.77 A C -ATOM 7973 CZ TYR B1394 123.283 129.297 104.583 1.00104.77 A C -ATOM 7974 OH TYR B1394 123.389 128.243 103.709 1.00104.77 A O -ATOM 7975 N GLU B1395 120.034 133.507 108.089 1.00109.77 A N -ATOM 7976 CA GLU B1395 118.598 133.297 108.222 1.00109.77 A C -ATOM 7977 C GLU B1395 117.817 134.341 107.436 1.00109.77 A C -ATOM 7978 O GLU B1395 116.766 134.039 106.862 1.00109.77 A O -ATOM 7979 CB GLU B1395 118.199 133.324 109.696 1.00109.77 A C -ATOM 7980 CG GLU B1395 116.706 133.198 109.940 1.00109.77 A C -ATOM 7981 CD GLU B1395 116.347 133.264 111.411 1.00109.77 A C -ATOM 7982 OE1 GLU B1395 117.266 133.400 112.246 1.00109.77 A O -ATOM 7983 OE2 GLU B1395 115.144 133.180 111.734 1.00109.77 A O1- -ATOM 7984 N LYS B1396 118.324 135.571 107.382 1.00104.99 A N -ATOM 7985 CA LYS B1396 117.545 136.681 106.852 1.00104.99 A C -ATOM 7986 C LYS B1396 117.773 136.929 105.365 1.00104.99 A C -ATOM 7987 O LYS B1396 116.819 137.224 104.641 1.00104.99 A O -ATOM 7988 CB LYS B1396 117.857 137.954 107.639 1.00104.99 A C -ATOM 7989 CG LYS B1396 116.879 139.084 107.401 1.00104.99 A C -ATOM 7990 CD LYS B1396 117.176 140.257 108.314 1.00104.99 A C -ATOM 7991 CE LYS B1396 117.166 139.835 109.774 1.00104.99 A C -ATOM 7992 NZ LYS B1396 117.505 140.963 110.685 1.00104.99 A N1+ -ATOM 7993 N PHE B1397 119.011 136.829 104.885 1.00104.95 A N -ATOM 7994 CA PHE B1397 119.326 137.196 103.506 1.00104.95 A C -ATOM 7995 C PHE B1397 119.348 135.996 102.567 1.00104.95 A C -ATOM 7996 O PHE B1397 118.636 135.984 101.560 1.00104.95 A O -ATOM 7997 CB PHE B1397 120.668 137.933 103.445 1.00104.95 A C -ATOM 7998 CG PHE B1397 120.600 139.345 103.931 1.00104.95 A C -ATOM 7999 CD1 PHE B1397 120.026 140.329 103.150 1.00104.95 A C -ATOM 8000 CD2 PHE B1397 121.107 139.690 105.167 1.00104.95 A C -ATOM 8001 CE1 PHE B1397 119.959 141.627 103.594 1.00104.95 A C -ATOM 8002 CE2 PHE B1397 121.042 140.988 105.615 1.00104.95 A C -ATOM 8003 CZ PHE B1397 120.467 141.957 104.827 1.00104.95 A C -ATOM 8004 N GLN B1398 120.166 134.988 102.870 1.00104.86 A N -ATOM 8005 CA GLN B1398 120.306 133.867 101.949 1.00104.86 A C -ATOM 8006 C GLN B1398 119.021 133.055 101.853 1.00104.86 A C -ATOM 8007 O GLN B1398 118.655 132.595 100.767 1.00104.86 A O -ATOM 8008 CB GLN B1398 121.474 132.982 102.370 1.00104.86 A C -ATOM 8009 CG GLN B1398 121.742 131.845 101.407 1.00104.86 A C -ATOM 8010 CD GLN B1398 123.150 131.315 101.513 1.00104.86 A C -ATOM 8011 NE2 GLN B1398 123.480 130.344 100.673 1.00104.86 A N -ATOM 8012 OE1 GLN B1398 123.937 131.776 102.334 1.00104.86 A O -ATOM 8013 N ASP B1399 118.326 132.860 102.973 1.00110.36 A N -ATOM 8014 CA ASP B1399 117.118 132.043 102.945 1.00110.36 A C -ATOM 8015 C ASP B1399 115.977 132.748 102.223 1.00110.36 A C -ATOM 8016 O ASP B1399 115.259 132.124 101.434 1.00110.36 A O -ATOM 8017 CB ASP B1399 116.703 131.673 104.365 1.00110.36 A C -ATOM 8018 CG ASP B1399 117.645 130.680 105.001 1.00110.36 A C -ATOM 8019 OD1 ASP B1399 118.150 129.799 104.276 1.00110.36 A O -ATOM 8020 OD2 ASP B1399 117.885 130.783 106.221 1.00110.36 A O1- -ATOM 8021 N ARG B1400 115.792 134.042 102.473 1.00108.41 A N -ATOM 8022 CA ARG B1400 114.644 134.758 101.934 1.00108.41 A C -ATOM 8023 C ARG B1400 114.965 135.466 100.622 1.00108.41 A C -ATOM 8024 O ARG B1400 114.210 135.353 99.654 1.00108.41 A O -ATOM 8025 CB ARG B1400 114.132 135.770 102.960 1.00108.41 A C -ATOM 8026 CG ARG B1400 114.273 135.310 104.395 1.00108.41 A C -ATOM 8027 CD ARG B1400 113.249 134.254 104.750 1.00108.41 A C -ATOM 8028 NE ARG B1400 111.946 134.840 105.034 1.00108.41 A N -ATOM 8029 CZ ARG B1400 111.598 135.353 106.205 1.00108.41 A C -ATOM 8030 NH1 ARG B1400 112.443 135.390 107.222 1.00108.41 A N1+ -ATOM 8031 NH2 ARG B1400 110.372 135.842 106.361 1.00108.41 A N -ATOM 8032 N LEU B1401 116.072 136.202 100.574 1.00106.18 A N -ATOM 8033 CA LEU B1401 116.435 136.988 99.404 1.00106.18 A C -ATOM 8034 C LEU B1401 117.395 136.261 98.473 1.00106.18 A C -ATOM 8035 O LEU B1401 117.852 136.858 97.495 1.00106.18 A O -ATOM 8036 CB LEU B1401 117.042 138.321 99.838 1.00106.18 A C -ATOM 8037 CG LEU B1401 116.041 139.424 100.165 1.00106.18 A C -ATOM 8038 CD1 LEU B1401 116.760 140.659 100.662 1.00106.18 A C -ATOM 8039 CD2 LEU B1401 115.237 139.745 98.928 1.00106.18 A C -ATOM 8040 N ASN B1402 117.704 134.996 98.756 1.00107.41 A N -ATOM 8041 CA ASN B1402 118.626 134.166 97.971 1.00107.41 A C -ATOM 8042 C ASN B1402 119.851 134.947 97.501 1.00107.41 A C -ATOM 8043 O ASN B1402 120.238 134.913 96.333 1.00107.41 A O -ATOM 8044 CB ASN B1402 117.912 133.501 96.792 1.00107.41 A C -ATOM 8045 CG ASN B1402 117.165 134.486 95.922 1.00107.41 A C -ATOM 8046 ND2 ASN B1402 115.842 134.439 95.984 1.00107.41 A N -ATOM 8047 OD1 ASN B1402 117.767 135.277 95.197 1.00107.41 A O -ATOM 8048 N LYS B1403 120.475 135.653 98.437 1.00101.40 A N -ATOM 8049 CA LYS B1403 121.720 136.364 98.190 1.00101.40 A C -ATOM 8050 C LYS B1403 122.841 135.718 98.990 1.00101.40 A C -ATOM 8051 O LYS B1403 122.649 135.341 100.149 1.00101.40 A O -ATOM 8052 CB LYS B1403 121.600 137.842 98.558 1.00101.40 A C -ATOM 8053 CG LYS B1403 120.780 138.649 97.580 1.00101.40 A C -ATOM 8054 CD LYS B1403 121.253 138.405 96.163 1.00101.40 A C -ATOM 8055 CE LYS B1403 120.777 139.496 95.225 1.00101.40 A C -ATOM 8056 NZ LYS B1403 119.308 139.709 95.302 1.00101.40 A N1+ -ATOM 8057 N LYS B1404 124.007 135.589 98.367 1.00 97.15 A N -ATOM 8058 CA LYS B1404 125.114 134.879 98.992 1.00 97.15 A C -ATOM 8059 C LYS B1404 125.629 135.643 100.203 1.00 97.15 A C -ATOM 8060 O LYS B1404 125.825 136.858 100.147 1.00 97.15 A O -ATOM 8061 CB LYS B1404 126.238 134.673 97.983 1.00 97.15 A C -ATOM 8062 CG LYS B1404 125.824 133.890 96.754 1.00 97.15 A C -ATOM 8063 CD LYS B1404 125.625 132.425 97.089 1.00 97.15 A C -ATOM 8064 CE LYS B1404 125.054 131.660 95.908 1.00 97.15 A C -ATOM 8065 NZ LYS B1404 123.685 132.122 95.550 1.00 97.15 A N1+ -ATOM 8066 N VAL B1405 125.848 134.925 101.300 1.00 88.22 A N -ATOM 8067 CA VAL B1405 126.415 135.483 102.520 1.00 88.22 A C -ATOM 8068 C VAL B1405 127.497 134.533 102.999 1.00 88.22 A C -ATOM 8069 O VAL B1405 127.235 133.340 103.185 1.00 88.22 A O -ATOM 8070 CB VAL B1405 125.354 135.675 103.611 1.00 88.22 A C -ATOM 8071 CG1 VAL B1405 126.014 135.989 104.929 1.00 88.22 A C -ATOM 8072 CG2 VAL B1405 124.408 136.781 103.227 1.00 88.22 A C -ATOM 8073 N VAL B1406 128.710 135.046 103.200 1.00 87.35 A N -ATOM 8074 CA VAL B1406 129.828 134.206 103.601 1.00 87.35 A C -ATOM 8075 C VAL B1406 130.564 134.848 104.766 1.00 87.35 A C -ATOM 8076 O VAL B1406 130.511 136.062 104.978 1.00 87.35 A O -ATOM 8077 CB VAL B1406 130.805 133.951 102.443 1.00 87.35 A C -ATOM 8078 CG1 VAL B1406 130.071 133.404 101.240 1.00 87.35 A C -ATOM 8079 CG2 VAL B1406 131.515 135.223 102.087 1.00 87.35 A C -ATOM 8080 N LEU B1407 131.265 134.007 105.518 1.00 87.13 A N -ATOM 8081 CA LEU B1407 132.063 134.426 106.660 1.00 87.13 A C -ATOM 8082 C LEU B1407 133.516 134.059 106.407 1.00 87.13 A C -ATOM 8083 O LEU B1407 133.819 132.908 106.083 1.00 87.13 A O -ATOM 8084 CB LEU B1407 131.563 133.767 107.945 1.00 87.13 A C -ATOM 8085 CG LEU B1407 132.482 133.828 109.163 1.00 87.13 A C -ATOM 8086 CD1 LEU B1407 132.706 135.255 109.597 1.00 87.13 A C -ATOM 8087 CD2 LEU B1407 131.901 133.024 110.304 1.00 87.13 A C -ATOM 8088 N LEU B1408 134.409 135.032 106.559 1.00 93.51 A N -ATOM 8089 CA LEU B1408 135.813 134.804 106.257 1.00 93.51 A C -ATOM 8090 C LEU B1408 136.462 133.898 107.295 1.00 93.51 A C -ATOM 8091 O LEU B1408 136.087 133.887 108.469 1.00 93.51 A O -ATOM 8092 CB LEU B1408 136.567 136.128 106.182 1.00 93.51 A C -ATOM 8093 CG LEU B1408 136.176 137.028 105.017 1.00 93.51 A C -ATOM 8094 CD1 LEU B1408 137.164 138.157 104.866 1.00 93.51 A C -ATOM 8095 CD2 LEU B1408 136.114 136.216 103.751 1.00 93.51 A C -ATOM 8096 N THR B1409 137.449 133.135 106.846 1.00100.86 A N -ATOM 8097 CA THR B1409 138.202 132.212 107.682 1.00100.86 A C -ATOM 8098 C THR B1409 139.690 132.552 107.605 1.00100.86 A C -ATOM 8099 O THR B1409 140.087 133.581 107.059 1.00100.86 A O -ATOM 8100 CB THR B1409 137.925 130.770 107.262 1.00100.86 A C -ATOM 8101 CG2 THR B1409 136.543 130.350 107.710 1.00100.86 A C -ATOM 8102 OG1 THR B1409 138.008 130.667 105.836 1.00100.86 A O -ATOM 8103 N GLY B1410 140.518 131.680 108.180 1.00107.88 A N -ATOM 8104 CA GLY B1410 141.946 131.953 108.220 1.00107.88 A C -ATOM 8105 C GLY B1410 142.615 131.870 106.860 1.00107.88 A C -ATOM 8106 O GLY B1410 143.386 132.756 106.482 1.00107.88 A O -ATOM 8107 N GLU B1411 142.331 130.809 106.105 1.00112.34 A N -ATOM 8108 CA GLU B1411 143.080 130.533 104.884 1.00112.34 A C -ATOM 8109 C GLU B1411 142.819 131.605 103.837 1.00112.34 A C -ATOM 8110 O GLU B1411 141.668 131.939 103.550 1.00112.34 A O -ATOM 8111 CB GLU B1411 142.706 129.160 104.329 1.00112.34 A C -ATOM 8112 CG GLU B1411 143.205 127.990 105.158 1.00112.34 A C -ATOM 8113 CD GLU B1411 142.341 127.718 106.373 1.00112.34 A C -ATOM 8114 OE1 GLU B1411 141.248 128.312 106.474 1.00112.34 A O -ATOM 8115 OE2 GLU B1411 142.757 126.906 107.226 1.00112.34 A O1- -ATOM 8116 N THR B1412 143.893 132.133 103.249 1.00109.36 A N -ATOM 8117 CA THR B1412 143.744 133.246 102.319 1.00109.36 A C -ATOM 8118 C THR B1412 143.074 132.812 101.023 1.00109.36 A C -ATOM 8119 O THR B1412 142.313 133.583 100.428 1.00109.36 A O -ATOM 8120 CB THR B1412 145.099 133.871 102.022 1.00109.36 A C -ATOM 8121 CG2 THR B1412 145.888 134.019 103.300 1.00109.36 A C -ATOM 8122 OG1 THR B1412 145.819 133.024 101.122 1.00109.36 A O -ATOM 8123 N SER B1413 143.364 131.600 100.548 1.00107.70 A N -ATOM 8124 CA SER B1413 142.750 131.144 99.305 1.00107.70 A C -ATOM 8125 C SER B1413 141.244 130.975 99.459 1.00107.70 A C -ATOM 8126 O SER B1413 140.472 131.379 98.579 1.00107.70 A O -ATOM 8127 CB SER B1413 143.391 129.837 98.853 1.00107.70 A C -ATOM 8128 OG SER B1413 143.174 128.823 99.814 1.00107.70 A O -ATOM 8129 N THR B1414 140.805 130.379 100.568 1.00106.93 A N -ATOM 8130 CA THR B1414 139.374 130.252 100.805 1.00106.93 A C -ATOM 8131 C THR B1414 138.726 131.618 100.938 1.00106.93 A C -ATOM 8132 O THR B1414 137.609 131.832 100.457 1.00106.93 A O -ATOM 8133 CB THR B1414 139.115 129.421 102.055 1.00106.93 A C -ATOM 8134 CG2 THR B1414 139.798 128.080 101.936 1.00106.93 A C -ATOM 8135 OG1 THR B1414 139.630 130.113 103.197 1.00106.93 A O -ATOM 8136 N ASP B1415 139.408 132.554 101.598 1.00105.72 A N -ATOM 8137 CA ASP B1415 138.877 133.905 101.705 1.00105.72 A C -ATOM 8138 C ASP B1415 138.725 134.545 100.335 1.00105.72 A C -ATOM 8139 O ASP B1415 137.731 135.226 100.070 1.00105.72 A O -ATOM 8140 CB ASP B1415 139.779 134.758 102.586 1.00105.72 A C -ATOM 8141 CG ASP B1415 139.892 134.226 103.987 1.00105.72 A C -ATOM 8142 OD1 ASP B1415 139.137 133.296 104.336 1.00105.72 A O -ATOM 8143 OD2 ASP B1415 140.751 134.735 104.735 1.00105.72 A O1- -ATOM 8144 N LEU B1416 139.707 134.352 99.455 1.00103.15 A N -ATOM 8145 CA LEU B1416 139.597 134.903 98.111 1.00103.15 A C -ATOM 8146 C LEU B1416 138.423 134.291 97.364 1.00103.15 A C -ATOM 8147 O LEU B1416 137.676 135.000 96.680 1.00103.15 A O -ATOM 8148 CB LEU B1416 140.895 134.682 97.343 1.00103.15 A C -ATOM 8149 CG LEU B1416 142.024 135.633 97.718 1.00103.15 A C -ATOM 8150 CD1 LEU B1416 143.250 135.359 96.873 1.00103.15 A C -ATOM 8151 CD2 LEU B1416 141.550 137.050 97.521 1.00103.15 A C -ATOM 8152 N LYS B1417 138.240 132.976 97.487 1.00104.12 A N -ATOM 8153 CA LYS B1417 137.103 132.336 96.833 1.00104.12 A C -ATOM 8154 C LYS B1417 135.787 132.902 97.350 1.00104.12 A C -ATOM 8155 O LYS B1417 134.892 133.244 96.567 1.00104.12 A O -ATOM 8156 CB LYS B1417 137.154 130.825 97.046 1.00104.12 A C -ATOM 8157 CG LYS B1417 138.385 130.156 96.479 1.00104.12 A C -ATOM 8158 CD LYS B1417 138.359 128.663 96.741 1.00104.12 A C -ATOM 8159 CE LYS B1417 139.679 128.017 96.366 1.00104.12 A C -ATOM 8160 NZ LYS B1417 140.810 128.574 97.158 1.00104.12 A N1+ -ATOM 8161 N LEU B1418 135.659 133.019 98.673 1.00 98.51 A N -ATOM 8162 CA LEU B1418 134.420 133.522 99.256 1.00 98.51 A C -ATOM 8163 C LEU B1418 134.160 134.961 98.840 1.00 98.51 A C -ATOM 8164 O LEU B1418 133.024 135.327 98.521 1.00 98.51 A O -ATOM 8165 CB LEU B1418 134.469 133.404 100.777 1.00 98.51 A C -ATOM 8166 CG LEU B1418 134.562 131.983 101.326 1.00 98.51 A C -ATOM 8167 CD1 LEU B1418 134.468 131.982 102.837 1.00 98.51 A C -ATOM 8168 CD2 LEU B1418 133.477 131.120 100.725 1.00 98.51 A C -ATOM 8169 N LEU B1419 135.200 135.792 98.832 1.00 96.94 A N -ATOM 8170 CA LEU B1419 135.033 137.172 98.400 1.00 96.94 A C -ATOM 8171 C LEU B1419 134.616 137.236 96.939 1.00 96.94 A C -ATOM 8172 O LEU B1419 133.814 138.093 96.552 1.00 96.94 A O -ATOM 8173 CB LEU B1419 136.325 137.949 98.634 1.00 96.94 A C -ATOM 8174 CG LEU B1419 136.310 139.431 98.279 1.00 96.94 A C -ATOM 8175 CD1 LEU B1419 135.110 140.102 98.904 1.00 96.94 A C -ATOM 8176 CD2 LEU B1419 137.584 140.080 98.762 1.00 96.94 A C -ATOM 8177 N GLY B1420 135.149 136.338 96.111 1.00101.01 A N -ATOM 8178 CA GLY B1420 134.744 136.312 94.717 1.00101.01 A C -ATOM 8179 C GLY B1420 133.294 135.909 94.534 1.00101.01 A C -ATOM 8180 O GLY B1420 132.584 136.478 93.702 1.00101.01 A O -ATOM 8181 N LYS B1421 132.833 134.925 95.305 1.00102.62 A N -ATOM 8182 CA LYS B1421 131.483 134.413 95.101 1.00102.62 A C -ATOM 8183 C LYS B1421 130.441 135.123 95.956 1.00102.62 A C -ATOM 8184 O LYS B1421 129.311 135.328 95.504 1.00102.62 A O -ATOM 8185 CB LYS B1421 131.441 132.908 95.377 1.00102.62 A C -ATOM 8186 CG LYS B1421 131.855 132.515 96.782 1.00102.62 A C -ATOM 8187 CD LYS B1421 131.795 131.012 96.984 1.00102.62 A C -ATOM 8188 CE LYS B1421 130.362 130.526 97.074 1.00102.62 A C -ATOM 8189 NZ LYS B1421 129.657 131.121 98.241 1.00102.62 A N1+ -ATOM 8190 N GLY B1422 130.791 135.512 97.177 1.00 97.76 A N -ATOM 8191 CA GLY B1422 129.799 136.035 98.090 1.00 97.76 A C -ATOM 8192 C GLY B1422 129.360 137.443 97.745 1.00 97.76 A C -ATOM 8193 O GLY B1422 130.006 138.167 96.990 1.00 97.76 A O -ATOM 8194 N ASN B1423 128.219 137.828 98.311 1.00 94.15 A N -ATOM 8195 CA ASN B1423 127.711 139.190 98.229 1.00 94.15 A C -ATOM 8196 C ASN B1423 127.825 139.947 99.538 1.00 94.15 A C -ATOM 8197 O ASN B1423 128.060 141.153 99.527 1.00 94.15 A O -ATOM 8198 CB ASN B1423 126.250 139.190 97.782 1.00 94.15 A C -ATOM 8199 CG ASN B1423 126.103 139.027 96.292 1.00 94.15 A C -ATOM 8200 ND2 ASN B1423 125.068 138.312 95.874 1.00 94.15 A N -ATOM 8201 OD1 ASN B1423 126.914 139.533 95.520 1.00 94.15 A O -ATOM 8202 N ILE B1424 127.653 139.271 100.666 1.00 90.18 A N -ATOM 8203 CA ILE B1424 127.880 139.846 101.983 1.00 90.18 A C -ATOM 8204 C ILE B1424 129.047 139.102 102.604 1.00 90.18 A C -ATOM 8205 O ILE B1424 129.077 137.865 102.594 1.00 90.18 A O -ATOM 8206 CB ILE B1424 126.631 139.749 102.870 1.00 90.18 A C -ATOM 8207 CG1 ILE B1424 125.394 140.183 102.093 1.00 90.18 A C -ATOM 8208 CG2 ILE B1424 126.801 140.598 104.108 1.00 90.18 A C -ATOM 8209 CD1 ILE B1424 125.463 141.590 101.593 1.00 90.18 A C -ATOM 8210 N ILE B1425 130.020 139.843 103.117 1.00 85.79 A N -ATOM 8211 CA ILE B1425 131.260 139.268 103.615 1.00 85.79 A C -ATOM 8212 C ILE B1425 131.384 139.672 105.074 1.00 85.79 A C -ATOM 8213 O ILE B1425 131.736 140.816 105.374 1.00 85.79 A O -ATOM 8214 CB ILE B1425 132.474 139.741 102.815 1.00 85.79 A C -ATOM 8215 CG1 ILE B1425 132.138 139.820 101.331 1.00 85.79 A C -ATOM 8216 CG2 ILE B1425 133.642 138.818 103.050 1.00 85.79 A C -ATOM 8217 CD1 ILE B1425 131.851 138.498 100.711 1.00 85.79 A C -ATOM 8218 N ILE B1426 131.113 138.751 105.984 1.00 83.74 A N -ATOM 8219 CA ILE B1426 131.262 139.016 107.409 1.00 83.74 A C -ATOM 8220 C ILE B1426 132.700 138.718 107.799 1.00 83.74 A C -ATOM 8221 O ILE B1426 133.242 137.673 107.429 1.00 83.74 A O -ATOM 8222 CB ILE B1426 130.287 138.165 108.231 1.00 83.74 A C -ATOM 8223 CG1 ILE B1426 128.906 138.169 107.584 1.00 83.74 A C -ATOM 8224 CG2 ILE B1426 130.203 138.695 109.642 1.00 83.74 A C -ATOM 8225 CD1 ILE B1426 128.291 139.527 107.491 1.00 83.74 A C -ATOM 8226 N SER B1427 133.324 139.624 108.544 1.00 83.88 A N -ATOM 8227 CA SER B1427 134.719 139.410 108.901 1.00 83.88 A C -ATOM 8228 C SER B1427 135.073 140.182 110.162 1.00 83.88 A C -ATOM 8229 O SER B1427 134.314 141.029 110.639 1.00 83.88 A O -ATOM 8230 CB SER B1427 135.648 139.814 107.761 1.00 83.88 A C -ATOM 8231 OG SER B1427 136.983 139.892 108.220 1.00 83.88 A O -ATOM 8232 N THR B1428 136.242 139.867 110.694 1.00 85.59 A N -ATOM 8233 CA THR B1428 136.868 140.547 111.811 1.00 85.59 A C -ATOM 8234 C THR B1428 138.062 141.348 111.320 1.00 85.59 A C -ATOM 8235 O THR B1428 138.535 141.147 110.197 1.00 85.59 A O -ATOM 8236 CB THR B1428 137.310 139.526 112.858 1.00 85.59 A C -ATOM 8237 CG2 THR B1428 136.107 138.819 113.408 1.00 85.59 A C -ATOM 8238 OG1 THR B1428 138.180 138.568 112.249 1.00 85.59 A O -ATOM 8239 N PRO B1429 138.560 142.298 112.117 1.00 87.80 A N -ATOM 8240 CA PRO B1429 139.633 143.170 111.609 1.00 87.80 A C -ATOM 8241 C PRO B1429 140.868 142.443 111.098 1.00 87.80 A C -ATOM 8242 O PRO B1429 141.389 142.818 110.045 1.00 87.80 A O -ATOM 8243 CB PRO B1429 139.950 144.056 112.821 1.00 87.80 A C -ATOM 8244 CG PRO B1429 139.334 143.377 113.989 1.00 87.80 A C -ATOM 8245 CD PRO B1429 138.115 142.735 113.445 1.00 87.80 A C -ATOM 8246 N GLU B1430 141.350 141.414 111.797 1.00 92.20 A N -ATOM 8247 CA GLU B1430 142.576 140.752 111.355 1.00 92.20 A C -ATOM 8248 C GLU B1430 142.366 140.015 110.040 1.00 92.20 A C -ATOM 8249 O GLU B1430 143.201 140.095 109.127 1.00 92.20 A O -ATOM 8250 CB GLU B1430 143.075 139.786 112.427 1.00 92.20 A C -ATOM 8251 CG GLU B1430 143.458 140.436 113.745 1.00 92.20 A C -ATOM 8252 CD GLU B1430 142.281 140.622 114.682 1.00 92.20 A C -ATOM 8253 OE1 GLU B1430 141.125 140.542 114.218 1.00 92.20 A O -ATOM 8254 OE2 GLU B1430 142.513 140.847 115.889 1.00 92.20 A O1- -ATOM 8255 N LYS B1431 141.257 139.285 109.930 1.00 85.17 A N -ATOM 8256 CA LYS B1431 141.002 138.502 108.731 1.00 85.17 A C -ATOM 8257 C LYS B1431 140.877 139.401 107.513 1.00 85.17 A C -ATOM 8258 O LYS B1431 141.379 139.074 106.434 1.00 85.17 A O -ATOM 8259 CB LYS B1431 139.743 137.662 108.914 1.00 85.17 A C -ATOM 8260 CG LYS B1431 139.846 136.595 109.987 1.00 85.17 A C -ATOM 8261 CD LYS B1431 138.581 135.760 110.022 1.00 85.17 A C -ATOM 8262 CE LYS B1431 138.703 134.607 110.990 1.00 85.17 A C -ATOM 8263 NZ LYS B1431 139.017 135.093 112.356 1.00 85.17 A N1+ -ATOM 8264 N TRP B1432 140.207 140.540 107.660 1.00 83.04 A N -ATOM 8265 CA TRP B1432 140.081 141.442 106.524 1.00 83.04 A C -ATOM 8266 C TRP B1432 141.382 142.177 106.254 1.00 83.04 A C -ATOM 8267 O TRP B1432 141.668 142.538 105.108 1.00 83.04 A O -ATOM 8268 CB TRP B1432 138.959 142.440 106.753 1.00 83.04 A C -ATOM 8269 CG TRP B1432 138.816 143.385 105.630 1.00 83.04 A C -ATOM 8270 CD1 TRP B1432 139.164 144.695 105.618 1.00 83.04 A C -ATOM 8271 CD2 TRP B1432 138.303 143.091 104.332 1.00 83.04 A C -ATOM 8272 CE2 TRP B1432 138.358 144.277 103.586 1.00 83.04 A C -ATOM 8273 CE3 TRP B1432 137.795 141.939 103.730 1.00 83.04 A C -ATOM 8274 NE1 TRP B1432 138.889 145.244 104.394 1.00 83.04 A N -ATOM 8275 CZ2 TRP B1432 137.928 144.347 102.273 1.00 83.04 A C -ATOM 8276 CZ3 TRP B1432 137.369 142.011 102.428 1.00 83.04 A C -ATOM 8277 CH2 TRP B1432 137.437 143.205 101.712 1.00 83.04 A C -ATOM 8278 N ASP B1433 142.171 142.431 107.295 1.00 87.66 A N -ATOM 8279 CA ASP B1433 143.451 143.097 107.099 1.00 87.66 A C -ATOM 8280 C ASP B1433 144.374 142.249 106.244 1.00 87.66 A C -ATOM 8281 O ASP B1433 145.055 142.763 105.346 1.00 87.66 A O -ATOM 8282 CB ASP B1433 144.095 143.383 108.450 1.00 87.66 A C -ATOM 8283 CG ASP B1433 145.253 144.331 108.348 1.00 87.66 A C -ATOM 8284 OD1 ASP B1433 145.424 144.950 107.282 1.00 87.66 A O -ATOM 8285 OD2 ASP B1433 145.995 144.457 109.340 1.00 87.66 A O1- -ATOM 8286 N ILE B1434 144.393 140.941 106.500 1.00 83.75 A N -ATOM 8287 CA ILE B1434 145.240 140.050 105.714 1.00 83.75 A C -ATOM 8288 C ILE B1434 144.908 140.164 104.234 1.00 83.75 A C -ATOM 8289 O ILE B1434 145.805 140.230 103.387 1.00 83.75 A O -ATOM 8290 CB ILE B1434 145.098 138.602 106.204 1.00 83.75 A C -ATOM 8291 CG1 ILE B1434 145.697 138.452 107.595 1.00 83.75 A C -ATOM 8292 CG2 ILE B1434 145.777 137.664 105.243 1.00 83.75 A C -ATOM 8293 CD1 ILE B1434 145.604 137.050 108.128 1.00 83.75 A C -ATOM 8294 N LEU B1435 143.619 140.196 103.897 1.00 86.34 A N -ATOM 8295 CA LEU B1435 143.239 140.285 102.492 1.00 86.34 A C -ATOM 8296 C LEU B1435 143.524 141.666 101.923 1.00 86.34 A C -ATOM 8297 O LEU B1435 144.068 141.786 100.822 1.00 86.34 A O -ATOM 8298 CB LEU B1435 141.763 139.948 102.317 1.00 86.34 A C -ATOM 8299 CG LEU B1435 141.289 138.593 102.823 1.00 86.34 A C -ATOM 8300 CD1 LEU B1435 139.884 138.342 102.336 1.00 86.34 A C -ATOM 8301 CD2 LEU B1435 142.216 137.505 102.348 1.00 86.34 A C -ATOM 8302 N SER B1436 143.165 142.717 102.651 1.00 85.67 A N -ATOM 8303 CA SER B1436 143.235 144.057 102.094 1.00 85.67 A C -ATOM 8304 C SER B1436 144.646 144.616 102.042 1.00 85.67 A C -ATOM 8305 O SER B1436 144.846 145.653 101.405 1.00 85.67 A O -ATOM 8306 CB SER B1436 142.357 145.013 102.896 1.00 85.67 A C -ATOM 8307 OG SER B1436 143.033 145.436 104.063 1.00 85.67 A O -ATOM 8308 N ARG B1437 145.621 143.980 102.698 1.00 86.56 A N -ATOM 8309 CA ARG B1437 146.990 144.479 102.618 1.00 86.56 A C -ATOM 8310 C ARG B1437 147.446 144.607 101.172 1.00 86.56 A C -ATOM 8311 O ARG B1437 147.965 145.651 100.764 1.00 86.56 A O -ATOM 8312 CB ARG B1437 147.935 143.568 103.395 1.00 86.56 A C -ATOM 8313 CG ARG B1437 148.079 143.945 104.846 1.00 86.56 A C -ATOM 8314 CD ARG B1437 149.084 143.064 105.541 1.00 86.56 A C -ATOM 8315 NE ARG B1437 149.316 143.491 106.913 1.00 86.56 A N -ATOM 8316 CZ ARG B1437 150.122 142.867 107.758 1.00 86.56 A C -ATOM 8317 NH1 ARG B1437 150.781 141.779 107.404 1.00 86.56 A N1+ -ATOM 8318 NH2 ARG B1437 150.269 143.345 108.987 1.00 86.56 A N -ATOM 8319 N ARG B1438 147.265 143.557 100.383 1.00 90.92 A N -ATOM 8320 CA ARG B1438 147.639 143.599 98.973 1.00 90.92 A C -ATOM 8321 C ARG B1438 146.452 143.968 98.094 1.00 90.92 A C -ATOM 8322 O ARG B1438 146.099 143.252 97.161 1.00 90.92 A O -ATOM 8323 CB ARG B1438 148.239 142.265 98.556 1.00 90.92 A C -ATOM 8324 CG ARG B1438 149.487 141.896 99.328 1.00 90.92 A C -ATOM 8325 CD ARG B1438 150.070 140.586 98.847 1.00 90.92 A C -ATOM 8326 NE ARG B1438 151.323 140.276 99.523 1.00 90.92 A N -ATOM 8327 CZ ARG B1438 152.518 140.640 99.080 1.00 90.92 A C -ATOM 8328 NH1 ARG B1438 152.659 141.321 97.955 1.00 90.92 A N1+ -ATOM 8329 NH2 ARG B1438 153.597 140.312 99.782 1.00 90.92 A N -ATOM 8330 N TRP B1439 145.821 145.103 98.391 1.00 87.39 A N -ATOM 8331 CA TRP B1439 144.641 145.500 97.637 1.00 87.39 A C -ATOM 8332 C TRP B1439 144.966 145.892 96.205 1.00 87.39 A C -ATOM 8333 O TRP B1439 144.082 145.838 95.347 1.00 87.39 A O -ATOM 8334 CB TRP B1439 143.930 146.655 98.334 1.00 87.39 A C -ATOM 8335 CG TRP B1439 144.708 147.927 98.363 1.00 87.39 A C -ATOM 8336 CD1 TRP B1439 145.543 148.352 99.349 1.00 87.39 A C -ATOM 8337 CD2 TRP B1439 144.704 148.956 97.370 1.00 87.39 A C -ATOM 8338 CE2 TRP B1439 145.567 149.971 97.819 1.00 87.39 A C -ATOM 8339 CE3 TRP B1439 144.058 149.116 96.144 1.00 87.39 A C -ATOM 8340 NE1 TRP B1439 146.068 149.578 99.031 1.00 87.39 A N -ATOM 8341 CZ2 TRP B1439 145.801 151.126 97.086 1.00 87.39 A C -ATOM 8342 CZ3 TRP B1439 144.292 150.264 95.418 1.00 87.39 A C -ATOM 8343 CH2 TRP B1439 145.155 151.254 95.891 1.00 87.39 A C -ATOM 8344 N LYS B1440 146.204 146.299 95.930 1.00 91.01 A N -ATOM 8345 CA LYS B1440 146.556 146.711 94.577 1.00 91.01 A C -ATOM 8346 C LYS B1440 146.484 145.540 93.607 1.00 91.01 A C -ATOM 8347 O LYS B1440 146.013 145.693 92.475 1.00 91.01 A O -ATOM 8348 CB LYS B1440 147.947 147.338 94.574 1.00 91.01 A C -ATOM 8349 CG LYS B1440 148.097 148.457 95.591 1.00 91.01 A C -ATOM 8350 CD LYS B1440 149.514 148.998 95.648 1.00 91.01 A C -ATOM 8351 CE LYS B1440 149.858 149.787 94.400 1.00 91.01 A C -ATOM 8352 NZ LYS B1440 151.216 150.391 94.488 1.00 91.01 A N1+ -ATOM 8353 N GLN B1441 146.948 144.365 94.029 1.00 96.26 A N -ATOM 8354 CA GLN B1441 146.920 143.195 93.159 1.00 96.26 A C -ATOM 8355 C GLN B1441 145.525 142.590 93.067 1.00 96.26 A C -ATOM 8356 O GLN B1441 145.114 142.138 91.993 1.00 96.26 A O -ATOM 8357 CB GLN B1441 147.913 142.151 93.659 1.00 96.26 A C -ATOM 8358 CG GLN B1441 149.294 142.701 93.930 1.00 96.26 A C -ATOM 8359 CD GLN B1441 150.104 141.793 94.827 1.00 96.26 A C -ATOM 8360 NE2 GLN B1441 149.909 140.489 94.678 1.00 96.26 A N -ATOM 8361 OE1 GLN B1441 150.895 142.257 95.648 1.00 96.26 A O -ATOM 8362 N ARG B1442 144.788 142.566 94.175 1.00 92.87 A N -ATOM 8363 CA ARG B1442 143.484 141.910 94.223 1.00 92.87 A C -ATOM 8364 C ARG B1442 142.417 142.875 93.729 1.00 92.87 A C -ATOM 8365 O ARG B1442 142.161 143.904 94.359 1.00 92.87 A O -ATOM 8366 CB ARG B1442 143.180 141.440 95.640 1.00 92.87 A C -ATOM 8367 CG ARG B1442 144.187 140.453 96.175 1.00 92.87 A C -ATOM 8368 CD ARG B1442 143.772 139.921 97.525 1.00 92.87 A C -ATOM 8369 NE ARG B1442 144.606 138.802 97.940 1.00 92.87 A N -ATOM 8370 CZ ARG B1442 145.622 138.899 98.785 1.00 92.87 A C -ATOM 8371 NH1 ARG B1442 145.955 140.053 99.333 1.00 92.87 A N1+ -ATOM 8372 NH2 ARG B1442 146.315 137.810 99.092 1.00 92.87 A N -ATOM 8373 N LYS B1443 141.785 142.542 92.605 1.00 99.47 A N -ATOM 8374 CA LYS B1443 140.779 143.435 92.044 1.00 99.47 A C -ATOM 8375 C LYS B1443 139.491 143.413 92.852 1.00 99.47 A C -ATOM 8376 O LYS B1443 138.779 144.420 92.900 1.00 99.47 A O -ATOM 8377 CB LYS B1443 140.494 143.063 90.590 1.00 99.47 A C -ATOM 8378 CG LYS B1443 141.739 142.820 89.758 1.00 99.47 A C -ATOM 8379 CD LYS B1443 142.673 144.019 89.795 1.00 99.47 A C -ATOM 8380 CE LYS B1443 144.012 143.698 89.147 1.00 99.47 A C -ATOM 8381 NZ LYS B1443 145.021 144.773 89.379 1.00 99.47 A N1+ -ATOM 8382 N ASN B1444 139.173 142.282 93.484 1.00 96.05 A N -ATOM 8383 CA ASN B1444 137.904 142.163 94.192 1.00 96.05 A C -ATOM 8384 C ASN B1444 137.816 143.147 95.348 1.00 96.05 A C -ATOM 8385 O ASN B1444 136.753 143.722 95.601 1.00 96.05 A O -ATOM 8386 CB ASN B1444 137.714 140.736 94.696 1.00 96.05 A C -ATOM 8387 CG ASN B1444 137.394 139.770 93.585 1.00 96.05 A C -ATOM 8388 ND2 ASN B1444 137.662 138.491 93.815 1.00 96.05 A N -ATOM 8389 OD1 ASN B1444 136.907 140.166 92.527 1.00 96.05 A O -ATOM 8390 N VAL B1445 138.920 143.348 96.064 1.00 93.57 A N -ATOM 8391 CA VAL B1445 138.900 144.235 97.220 1.00 93.57 A C -ATOM 8392 C VAL B1445 138.621 145.668 96.795 1.00 93.57 A C -ATOM 8393 O VAL B1445 137.963 146.425 97.517 1.00 93.57 A O -ATOM 8394 CB VAL B1445 140.222 144.122 97.992 1.00 93.57 A C -ATOM 8395 CG1 VAL B1445 140.229 145.079 99.155 1.00 93.57 A C -ATOM 8396 CG2 VAL B1445 140.414 142.711 98.482 1.00 93.57 A C -ATOM 8397 N GLN B1446 139.116 146.066 95.623 1.00 97.24 A N -ATOM 8398 CA GLN B1446 138.990 147.456 95.198 1.00 97.24 A C -ATOM 8399 C GLN B1446 137.535 147.855 95.001 1.00 97.24 A C -ATOM 8400 O GLN B1446 137.122 148.946 95.406 1.00 97.24 A O -ATOM 8401 CB GLN B1446 139.782 147.686 93.913 1.00 97.24 A C -ATOM 8402 CG GLN B1446 141.282 147.688 94.099 1.00 97.24 A C -ATOM 8403 CD GLN B1446 142.021 147.978 92.812 1.00 97.24 A C -ATOM 8404 NE2 GLN B1446 143.345 147.993 92.882 1.00 97.24 A N -ATOM 8405 OE1 GLN B1446 141.410 148.187 91.766 1.00 97.24 A O -ATOM 8406 N ASN B1447 136.741 146.995 94.376 1.00 94.32 A N -ATOM 8407 CA ASN B1447 135.379 147.350 93.982 1.00 94.32 A C -ATOM 8408 C ASN B1447 134.377 146.632 94.884 1.00 94.32 A C -ATOM 8409 O ASN B1447 133.875 145.558 94.555 1.00 94.32 A O -ATOM 8410 CB ASN B1447 135.145 147.023 92.510 1.00 94.32 A C -ATOM 8411 CG ASN B1447 135.524 145.602 92.162 1.00 94.32 A C -ATOM 8412 ND2 ASN B1447 135.222 145.193 90.936 1.00 94.32 A N -ATOM 8413 OD1 ASN B1447 136.086 144.880 92.983 1.00 94.32 A O -ATOM 8414 N ILE B1448 134.078 147.248 96.023 1.00 86.20 A N -ATOM 8415 CA ILE B1448 132.989 146.816 96.888 1.00 86.20 A C -ATOM 8416 C ILE B1448 132.073 148.008 97.107 1.00 86.20 A C -ATOM 8417 O ILE B1448 132.546 149.120 97.361 1.00 86.20 A O -ATOM 8418 CB ILE B1448 133.491 146.254 98.229 1.00 86.20 A C -ATOM 8419 CG1 ILE B1448 134.370 147.261 98.949 1.00 86.20 A C -ATOM 8420 CG2 ILE B1448 134.274 144.991 98.006 1.00 86.20 A C -ATOM 8421 CD1 ILE B1448 134.852 146.764 100.274 1.00 86.20 A C -ATOM 8422 N ASN B1449 130.767 147.787 96.987 1.00 87.08 A N -ATOM 8423 CA ASN B1449 129.841 148.909 97.004 1.00 87.08 A C -ATOM 8424 C ASN B1449 129.598 149.455 98.402 1.00 87.08 A C -ATOM 8425 O ASN B1449 129.259 150.632 98.542 1.00 87.08 A O -ATOM 8426 CB ASN B1449 128.515 148.505 96.370 1.00 87.08 A C -ATOM 8427 CG ASN B1449 128.661 148.108 94.921 1.00 87.08 A C -ATOM 8428 ND2 ASN B1449 127.785 148.631 94.074 1.00 87.08 A N -ATOM 8429 OD1 ASN B1449 129.555 147.346 94.562 1.00 87.08 A O -ATOM 8430 N LEU B1450 129.745 148.637 99.439 1.00 84.39 A N -ATOM 8431 CA LEU B1450 129.386 149.062 100.785 1.00 84.39 A C -ATOM 8432 C LEU B1450 130.352 148.477 101.802 1.00 84.39 A C -ATOM 8433 O LEU B1450 130.684 147.290 101.747 1.00 84.39 A O -ATOM 8434 CB LEU B1450 127.958 148.641 101.130 1.00 84.39 A C -ATOM 8435 CG LEU B1450 127.495 148.926 102.551 1.00 84.39 A C -ATOM 8436 CD1 LEU B1450 127.570 150.400 102.795 1.00 84.39 A C -ATOM 8437 CD2 LEU B1450 126.083 148.445 102.748 1.00 84.39 A C -ATOM 8438 N PHE B1451 130.782 149.309 102.743 1.00 81.22 A N -ATOM 8439 CA PHE B1451 131.677 148.890 103.813 1.00 81.22 A C -ATOM 8440 C PHE B1451 131.049 149.309 105.131 1.00 81.22 A C -ATOM 8441 O PHE B1451 130.937 150.505 105.417 1.00 81.22 A O -ATOM 8442 CB PHE B1451 133.057 149.513 103.639 1.00 81.22 A C -ATOM 8443 CG PHE B1451 134.099 148.948 104.549 1.00 81.22 A C -ATOM 8444 CD1 PHE B1451 134.650 147.710 104.301 1.00 81.22 A C -ATOM 8445 CD2 PHE B1451 134.548 149.663 105.637 1.00 81.22 A C -ATOM 8446 CE1 PHE B1451 135.616 147.194 105.129 1.00 81.22 A C -ATOM 8447 CE2 PHE B1451 135.515 149.148 106.464 1.00 81.22 A C -ATOM 8448 CZ PHE B1451 136.046 147.914 106.211 1.00 81.22 A C -ATOM 8449 N VAL B1452 130.631 148.334 105.928 1.00 77.72 A N -ATOM 8450 CA VAL B1452 129.977 148.579 107.203 1.00 77.72 A C -ATOM 8451 C VAL B1452 130.931 148.186 108.312 1.00 77.72 A C -ATOM 8452 O VAL B1452 131.494 147.084 108.297 1.00 77.72 A O -ATOM 8453 CB VAL B1452 128.662 147.797 107.321 1.00 77.72 A C -ATOM 8454 CG1 VAL B1452 128.025 148.063 108.655 1.00 77.72 A C -ATOM 8455 CG2 VAL B1452 127.726 148.176 106.201 1.00 77.72 A C -ATOM 8456 N VAL B1453 131.122 149.086 109.265 1.00 78.90 A N -ATOM 8457 CA VAL B1453 131.946 148.840 110.438 1.00 78.90 A C -ATOM 8458 C VAL B1453 131.038 148.815 111.652 1.00 78.90 A C -ATOM 8459 O VAL B1453 130.203 149.710 111.823 1.00 78.90 A O -ATOM 8460 CB VAL B1453 133.031 149.913 110.603 1.00 78.90 A C -ATOM 8461 CG1 VAL B1453 133.984 149.513 111.699 1.00 78.90 A C -ATOM 8462 CG2 VAL B1453 133.771 150.102 109.311 1.00 78.90 A C -ATOM 8463 N ASP B1454 131.183 147.795 112.484 1.00 86.00 A N -ATOM 8464 CA ASP B1454 130.428 147.717 113.719 1.00 86.00 A C -ATOM 8465 C ASP B1454 131.368 147.913 114.897 1.00 86.00 A C -ATOM 8466 O ASP B1454 132.563 147.632 114.814 1.00 86.00 A O -ATOM 8467 CB ASP B1454 129.696 146.380 113.831 1.00 86.00 A C -ATOM 8468 CG ASP B1454 128.625 146.388 114.904 1.00 86.00 A C -ATOM 8469 OD1 ASP B1454 128.564 147.353 115.695 1.00 86.00 A O -ATOM 8470 OD2 ASP B1454 127.833 145.425 114.955 1.00 86.00 A O1- -ATOM 8471 N GLU B1455 130.809 148.414 115.994 1.00 87.87 A N -ATOM 8472 CA GLU B1455 131.567 148.710 117.204 1.00 87.87 A C -ATOM 8473 C GLU B1455 132.782 149.571 116.883 1.00 87.87 A C -ATOM 8474 O GLU B1455 133.920 149.239 117.214 1.00 87.87 A O -ATOM 8475 CB GLU B1455 131.973 147.425 117.923 1.00 87.87 A C -ATOM 8476 CG GLU B1455 130.846 146.419 118.105 1.00 87.87 A C -ATOM 8477 CD GLU B1455 129.756 146.878 119.064 1.00 87.87 A C -ATOM 8478 OE1 GLU B1455 129.849 147.998 119.611 1.00 87.87 A O -ATOM 8479 OE2 GLU B1455 128.796 146.107 119.275 1.00 87.87 A O1- -ATOM 8480 N VAL B1456 132.526 150.686 116.203 1.00 84.11 A N -ATOM 8481 CA VAL B1456 133.600 151.590 115.815 1.00 84.11 A C -ATOM 8482 C VAL B1456 134.319 152.136 117.035 1.00 84.11 A C -ATOM 8483 O VAL B1456 135.502 152.480 116.967 1.00 84.11 A O -ATOM 8484 CB VAL B1456 133.029 152.716 114.944 1.00 84.11 A C -ATOM 8485 CG1 VAL B1456 134.119 153.643 114.502 1.00 84.11 A C -ATOM 8486 CG2 VAL B1456 132.340 152.119 113.749 1.00 84.11 A C -ATOM 8487 N HIS B1457 133.634 152.208 118.172 1.00 84.90 A N -ATOM 8488 CA HIS B1457 134.237 152.787 119.358 1.00 84.90 A C -ATOM 8489 C HIS B1457 135.324 151.913 119.957 1.00 84.90 A C -ATOM 8490 O HIS B1457 136.022 152.368 120.866 1.00 84.90 A O -ATOM 8491 CB HIS B1457 133.171 153.063 120.411 1.00 84.90 A C -ATOM 8492 CG HIS B1457 132.438 151.843 120.869 1.00 84.90 A C -ATOM 8493 CD2 HIS B1457 131.479 151.101 120.269 1.00 84.90 A C -ATOM 8494 ND1 HIS B1457 132.657 151.264 122.099 1.00 84.90 A N -ATOM 8495 CE1 HIS B1457 131.866 150.217 122.237 1.00 84.90 A C -ATOM 8496 NE2 HIS B1457 131.143 150.094 121.139 1.00 84.90 A N -ATOM 8497 N LEU B1458 135.482 150.679 119.488 1.00 85.67 A N -ATOM 8498 CA LEU B1458 136.474 149.803 120.089 1.00 85.67 A C -ATOM 8499 C LEU B1458 137.892 150.197 119.705 1.00 85.67 A C -ATOM 8500 O LEU B1458 138.848 149.696 120.304 1.00 85.67 A O -ATOM 8501 CB LEU B1458 136.214 148.349 119.704 1.00 85.67 A C -ATOM 8502 CG LEU B1458 135.476 147.527 120.761 1.00 85.67 A C -ATOM 8503 CD1 LEU B1458 134.052 148.000 120.887 1.00 85.67 A C -ATOM 8504 CD2 LEU B1458 135.509 146.060 120.417 1.00 85.67 A C -ATOM 8505 N ILE B1459 138.054 151.080 118.725 1.00 83.43 A N -ATOM 8506 CA ILE B1459 139.383 151.447 118.254 1.00 83.43 A C -ATOM 8507 C ILE B1459 140.187 152.030 119.402 1.00 83.43 A C -ATOM 8508 O ILE B1459 141.421 151.993 119.391 1.00 83.43 A O -ATOM 8509 CB ILE B1459 139.323 152.429 117.077 1.00 83.43 A C -ATOM 8510 CG1 ILE B1459 138.694 153.741 117.506 1.00 83.43 A C -ATOM 8511 CG2 ILE B1459 138.529 151.838 115.948 1.00 83.43 A C -ATOM 8512 CD1 ILE B1459 138.625 154.743 116.399 1.00 83.43 A C -ATOM 8513 N GLY B1460 139.497 152.588 120.392 1.00 89.62 A N -ATOM 8514 CA GLY B1460 140.191 153.079 121.566 1.00 89.62 A C -ATOM 8515 C GLY B1460 140.841 151.966 122.362 1.00 89.62 A C -ATOM 8516 O GLY B1460 141.957 152.118 122.866 1.00 89.62 A O -ATOM 8517 N GLY B1461 140.164 150.827 122.470 1.00 92.25 A N -ATOM 8518 CA GLY B1461 140.620 149.737 123.302 1.00 92.25 A C -ATOM 8519 C GLY B1461 141.620 148.840 122.604 1.00 92.25 A C -ATOM 8520 O GLY B1461 142.189 149.172 121.564 1.00 92.25 A O -ATOM 8521 N GLU B1462 141.837 147.676 123.209 1.00101.74 A N -ATOM 8522 CA GLU B1462 142.786 146.715 122.672 1.00101.74 A C -ATOM 8523 C GLU B1462 142.292 146.172 121.338 1.00101.74 A C -ATOM 8524 O GLU B1462 141.086 146.093 121.091 1.00101.74 A O -ATOM 8525 CB GLU B1462 142.996 145.577 123.669 1.00101.74 A C -ATOM 8526 CG GLU B1462 144.162 144.660 123.347 1.00101.74 A C -ATOM 8527 CD GLU B1462 145.520 145.317 123.551 1.00101.74 A C -ATOM 8528 OE1 GLU B1462 145.573 146.509 123.921 1.00101.74 A O -ATOM 8529 OE2 GLU B1462 146.543 144.631 123.343 1.00101.74 A O1- -ATOM 8530 N ASN B1463 143.237 145.803 120.476 1.00 97.03 A N -ATOM 8531 CA ASN B1463 142.940 145.409 119.100 1.00 97.03 A C -ATOM 8532 C ASN B1463 142.187 146.524 118.380 1.00 97.03 A C -ATOM 8533 O ASN B1463 141.284 146.282 117.580 1.00 97.03 A O -ATOM 8534 CB ASN B1463 142.166 144.093 119.044 1.00 97.03 A C -ATOM 8535 CG ASN B1463 142.082 143.531 117.642 1.00 97.03 A C -ATOM 8536 ND2 ASN B1463 140.985 142.848 117.344 1.00 97.03 A N -ATOM 8537 OD1 ASN B1463 142.984 143.725 116.830 1.00 97.03 A O -ATOM 8538 N GLY B1464 142.550 147.754 118.689 1.00 89.66 A N -ATOM 8539 CA GLY B1464 142.019 148.913 118.022 1.00 89.66 A C -ATOM 8540 C GLY B1464 142.830 149.351 116.817 1.00 89.66 A C -ATOM 8541 O GLY B1464 142.271 149.769 115.798 1.00 89.66 A O -ATOM 8542 N PRO B1465 144.165 149.297 116.913 1.00 89.51 A N -ATOM 8543 CA PRO B1465 144.981 149.696 115.756 1.00 89.51 A C -ATOM 8544 C PRO B1465 144.656 148.952 114.478 1.00 89.51 A C -ATOM 8545 O PRO B1465 144.680 149.557 113.404 1.00 89.51 A O -ATOM 8546 CB PRO B1465 146.403 149.414 116.238 1.00 89.51 A C -ATOM 8547 CG PRO B1465 146.340 149.677 117.671 1.00 89.51 A C -ATOM 8548 CD PRO B1465 144.994 149.204 118.128 1.00 89.51 A C -ATOM 8549 N VAL B1466 144.351 147.658 114.552 1.00 86.58 A N -ATOM 8550 CA VAL B1466 144.043 146.918 113.333 1.00 86.58 A C -ATOM 8551 C VAL B1466 142.773 147.456 112.692 1.00 86.58 A C -ATOM 8552 O VAL B1466 142.707 147.654 111.473 1.00 86.58 A O -ATOM 8553 CB VAL B1466 143.924 145.419 113.639 1.00 86.58 A C -ATOM 8554 CG1 VAL B1466 143.635 144.667 112.368 1.00 86.58 A C -ATOM 8555 CG2 VAL B1466 145.195 144.926 114.268 1.00 86.58 A C -ATOM 8556 N LEU B1467 141.746 147.687 113.504 1.00 86.30 A N -ATOM 8557 CA LEU B1467 140.495 148.225 112.984 1.00 86.30 A C -ATOM 8558 C LEU B1467 140.709 149.600 112.372 1.00 86.30 A C -ATOM 8559 O LEU B1467 140.206 149.891 111.278 1.00 86.30 A O -ATOM 8560 CB LEU B1467 139.464 148.274 114.106 1.00 86.30 A C -ATOM 8561 CG LEU B1467 138.054 148.775 113.817 1.00 86.30 A C -ATOM 8562 CD1 LEU B1467 137.486 148.059 112.622 1.00 86.30 A C -ATOM 8563 CD2 LEU B1467 137.177 148.542 115.026 1.00 86.30 A C -ATOM 8564 N GLU B1468 141.472 150.452 113.053 1.00 88.26 A N -ATOM 8565 CA GLU B1468 141.742 151.783 112.527 1.00 88.26 A C -ATOM 8566 C GLU B1468 142.507 151.707 111.216 1.00 88.26 A C -ATOM 8567 O GLU B1468 142.223 152.458 110.277 1.00 88.26 A O -ATOM 8568 CB GLU B1468 142.515 152.594 113.556 1.00 88.26 A C -ATOM 8569 CG GLU B1468 142.841 153.994 113.123 1.00 88.26 A C -ATOM 8570 CD GLU B1468 143.548 154.773 114.209 1.00 88.26 A C -ATOM 8571 OE1 GLU B1468 143.773 154.204 115.297 1.00 88.26 A O -ATOM 8572 OE2 GLU B1468 143.877 155.954 113.977 1.00 88.26 A O1- -ATOM 8573 N VAL B1469 143.478 150.800 111.132 1.00 85.55 A N -ATOM 8574 CA VAL B1469 144.281 150.681 109.925 1.00 85.55 A C -ATOM 8575 C VAL B1469 143.424 150.228 108.755 1.00 85.55 A C -ATOM 8576 O VAL B1469 143.540 150.756 107.648 1.00 85.55 A O -ATOM 8577 CB VAL B1469 145.460 149.728 110.157 1.00 85.55 A C -ATOM 8578 CG1 VAL B1469 146.031 149.294 108.837 1.00 85.55 A C -ATOM 8579 CG2 VAL B1469 146.516 150.425 110.964 1.00 85.55 A C -ATOM 8580 N ILE B1470 142.556 149.240 108.975 1.00 86.86 A N -ATOM 8581 CA ILE B1470 141.753 148.765 107.849 1.00 86.86 A C -ATOM 8582 C ILE B1470 140.745 149.824 107.425 1.00 86.86 A C -ATOM 8583 O ILE B1470 140.483 149.996 106.230 1.00 86.86 A O -ATOM 8584 CB ILE B1470 141.075 147.422 108.163 1.00 86.86 A C -ATOM 8585 CG1 ILE B1470 140.057 147.553 109.283 1.00 86.86 A C -ATOM 8586 CG2 ILE B1470 142.107 146.390 108.524 1.00 86.86 A C -ATOM 8587 CD1 ILE B1470 139.330 146.274 109.555 1.00 86.86 A C -ATOM 8588 N CYS B1471 140.180 150.564 108.381 1.00 88.41 A N -ATOM 8589 CA CYS B1471 139.261 151.635 108.001 1.00 88.41 A C -ATOM 8590 C CYS B1471 139.979 152.714 107.199 1.00 88.41 A C -ATOM 8591 O CYS B1471 139.462 153.202 106.184 1.00 88.41 A O -ATOM 8592 CB CYS B1471 138.603 152.234 109.239 1.00 88.41 A C -ATOM 8593 SG CYS B1471 137.439 151.131 110.056 1.00 88.41 A S -ATOM 8594 N SER B1472 141.175 153.103 107.637 1.00 84.95 A N -ATOM 8595 CA SER B1472 141.924 154.114 106.904 1.00 84.95 A C -ATOM 8596 C SER B1472 142.300 153.616 105.520 1.00 84.95 A C -ATOM 8597 O SER B1472 142.261 154.375 104.546 1.00 84.95 A O -ATOM 8598 CB SER B1472 143.168 154.511 107.685 1.00 84.95 A C -ATOM 8599 OG SER B1472 142.816 154.952 108.979 1.00 84.95 A O -ATOM 8600 N ARG B1473 142.684 152.346 105.415 1.00 84.16 A N -ATOM 8601 CA ARG B1473 143.030 151.792 104.116 1.00 84.16 A C -ATOM 8602 C ARG B1473 141.823 151.780 103.192 1.00 84.16 A C -ATOM 8603 O ARG B1473 141.952 152.051 101.996 1.00 84.16 A O -ATOM 8604 CB ARG B1473 143.615 150.393 104.280 1.00 84.16 A C -ATOM 8605 CG ARG B1473 143.571 149.569 103.018 1.00 84.16 A C -ATOM 8606 CD ARG B1473 144.725 148.589 102.924 1.00 84.16 A C -ATOM 8607 NE ARG B1473 144.901 147.800 104.135 1.00 84.16 A N -ATOM 8608 CZ ARG B1473 145.958 147.886 104.928 1.00 84.16 A C -ATOM 8609 NH1 ARG B1473 146.958 148.705 104.660 1.00 84.16 A N1+ -ATOM 8610 NH2 ARG B1473 146.016 147.125 106.015 1.00 84.16 A N -ATOM 8611 N MET B1474 140.639 151.474 103.725 1.00 88.84 A N -ATOM 8612 CA MET B1474 139.443 151.518 102.888 1.00 88.84 A C -ATOM 8613 C MET B1474 139.140 152.936 102.428 1.00 88.84 A C -ATOM 8614 O MET B1474 138.731 153.145 101.282 1.00 88.84 A O -ATOM 8615 CB MET B1474 138.250 150.927 103.627 1.00 88.84 A C -ATOM 8616 CG MET B1474 138.385 149.445 103.899 1.00 88.84 A C -ATOM 8617 SD MET B1474 138.934 148.521 102.455 1.00 88.84 A S -ATOM 8618 CE MET B1474 137.614 148.882 101.305 1.00 88.84 A C -ATOM 8619 N ARG B1475 139.330 153.923 103.303 1.00 85.08 A N -ATOM 8620 CA ARG B1475 139.155 155.308 102.874 1.00 85.08 A C -ATOM 8621 C ARG B1475 140.138 155.668 101.767 1.00 85.08 A C -ATOM 8622 O ARG B1475 139.771 156.322 100.782 1.00 85.08 A O -ATOM 8623 CB ARG B1475 139.315 156.252 104.059 1.00 85.08 A C -ATOM 8624 CG ARG B1475 138.034 156.481 104.816 1.00 85.08 A C -ATOM 8625 CD ARG B1475 137.117 157.386 104.029 1.00 85.08 A C -ATOM 8626 NE ARG B1475 137.394 158.791 104.289 1.00 85.08 A N -ATOM 8627 CZ ARG B1475 136.939 159.789 103.546 1.00 85.08 A C -ATOM 8628 NH1 ARG B1475 136.210 159.569 102.466 1.00 85.08 A N1+ -ATOM 8629 NH2 ARG B1475 137.226 161.039 103.893 1.00 85.08 A N -ATOM 8630 N TYR B1476 141.393 155.249 101.913 1.00 85.66 A N -ATOM 8631 CA TYR B1476 142.393 155.536 100.891 1.00 85.66 A C -ATOM 8632 C TYR B1476 142.043 154.860 99.573 1.00 85.66 A C -ATOM 8633 O TYR B1476 142.208 155.450 98.501 1.00 85.66 A O -ATOM 8634 CB TYR B1476 143.767 155.094 101.377 1.00 85.66 A C -ATOM 8635 CG TYR B1476 144.859 155.222 100.351 1.00 85.66 A C -ATOM 8636 CD1 TYR B1476 145.014 156.381 99.614 1.00 85.66 A C -ATOM 8637 CD2 TYR B1476 145.751 154.188 100.136 1.00 85.66 A C -ATOM 8638 CE1 TYR B1476 146.015 156.501 98.681 1.00 85.66 A C -ATOM 8639 CE2 TYR B1476 146.755 154.297 99.208 1.00 85.66 A C -ATOM 8640 CZ TYR B1476 146.883 155.456 98.483 1.00 85.66 A C -ATOM 8641 OH TYR B1476 147.887 155.570 97.553 1.00 85.66 A O -ATOM 8642 N ILE B1477 141.557 153.622 99.636 1.00 87.09 A N -ATOM 8643 CA ILE B1477 141.152 152.914 98.427 1.00 87.09 A C -ATOM 8644 C ILE B1477 139.994 153.630 97.755 1.00 87.09 A C -ATOM 8645 O ILE B1477 139.961 153.774 96.529 1.00 87.09 A O -ATOM 8646 CB ILE B1477 140.790 151.460 98.760 1.00 87.09 A C -ATOM 8647 CG1 ILE B1477 142.040 150.677 99.135 1.00 87.09 A C -ATOM 8648 CG2 ILE B1477 140.114 150.812 97.586 1.00 87.09 A C -ATOM 8649 CD1 ILE B1477 141.746 149.283 99.592 1.00 87.09 A C -ATOM 8650 N SER B1478 139.020 154.081 98.545 1.00 90.98 A N -ATOM 8651 CA SER B1478 137.893 154.807 97.978 1.00 90.98 A C -ATOM 8652 C SER B1478 138.356 156.083 97.294 1.00 90.98 A C -ATOM 8653 O SER B1478 137.869 156.430 96.214 1.00 90.98 A O -ATOM 8654 CB SER B1478 136.871 155.124 99.065 1.00 90.98 A C -ATOM 8655 OG SER B1478 135.812 155.906 98.547 1.00 90.98 A O -ATOM 8656 N SER B1479 139.294 156.798 97.912 1.00 93.52 A N -ATOM 8657 CA SER B1479 139.812 158.012 97.288 1.00 93.52 A C -ATOM 8658 C SER B1479 140.568 157.700 96.003 1.00 93.52 A C -ATOM 8659 O SER B1479 140.462 158.439 95.019 1.00 93.52 A O -ATOM 8660 CB SER B1479 140.712 158.758 98.263 1.00 93.52 A C -ATOM 8661 OG SER B1479 141.802 157.943 98.648 1.00 93.52 A O -ATOM 8662 N GLN B1480 141.342 156.616 95.995 1.00 96.00 A N -ATOM 8663 CA GLN B1480 142.214 156.325 94.862 1.00 96.00 A C -ATOM 8664 C GLN B1480 141.449 155.761 93.671 1.00 96.00 A C -ATOM 8665 O GLN B1480 141.790 156.049 92.520 1.00 96.00 A O -ATOM 8666 CB GLN B1480 143.302 155.344 95.293 1.00 96.00 A C -ATOM 8667 CG GLN B1480 144.535 155.351 94.423 1.00 96.00 A C -ATOM 8668 CD GLN B1480 145.533 156.400 94.857 1.00 96.00 A C -ATOM 8669 NE2 GLN B1480 146.731 156.351 94.288 1.00 96.00 A N -ATOM 8670 OE1 GLN B1480 145.235 157.242 95.702 1.00 96.00 A O -ATOM 8671 N ILE B1481 140.415 154.954 93.925 1.00 99.39 A N -ATOM 8672 CA ILE B1481 139.781 154.173 92.865 1.00 99.39 A C -ATOM 8673 C ILE B1481 138.846 154.988 91.988 1.00 99.39 A C -ATOM 8674 O ILE B1481 138.370 154.474 90.967 1.00 99.39 A O -ATOM 8675 CB ILE B1481 139.017 152.985 93.480 1.00 99.39 A C -ATOM 8676 CG1 ILE B1481 138.946 151.826 92.491 1.00 99.39 A C -ATOM 8677 CG2 ILE B1481 137.626 153.404 93.901 1.00 99.39 A C -ATOM 8678 CD1 ILE B1481 140.299 151.286 92.107 1.00 99.39 A C -ATOM 8679 N GLU B1482 138.572 156.241 92.350 1.00111.30 A N -ATOM 8680 CA GLU B1482 137.682 157.116 91.585 1.00111.30 A C -ATOM 8681 C GLU B1482 136.296 156.498 91.416 1.00111.30 A C -ATOM 8682 O GLU B1482 135.648 156.661 90.379 1.00111.30 A O -ATOM 8683 CB GLU B1482 138.291 157.474 90.227 1.00111.30 A C -ATOM 8684 CG GLU B1482 139.751 157.902 90.317 1.00111.30 A C -ATOM 8685 CD GLU B1482 140.217 158.682 89.104 1.00111.30 A C -ATOM 8686 OE1 GLU B1482 139.366 159.054 88.270 1.00111.30 A O -ATOM 8687 OE2 GLU B1482 141.437 158.926 88.988 1.00111.30 A O1- -ATOM 8688 N ARG B1483 135.847 155.783 92.441 1.00108.24 A N -ATOM 8689 CA ARG B1483 134.518 155.178 92.470 1.00108.24 A C -ATOM 8690 C ARG B1483 134.145 155.036 93.934 1.00108.24 A C -ATOM 8691 O ARG B1483 134.543 154.061 94.593 1.00108.24 A O -ATOM 8692 CB ARG B1483 134.483 153.829 91.759 1.00108.24 A C -ATOM 8693 CG ARG B1483 134.033 153.904 90.317 1.00108.24 A C -ATOM 8694 CD ARG B1483 132.548 154.217 90.221 1.00108.24 A C -ATOM 8695 NE ARG B1483 131.726 153.150 90.781 1.00108.24 A N -ATOM 8696 CZ ARG B1483 131.172 153.181 91.985 1.00108.24 A C -ATOM 8697 NH1 ARG B1483 131.315 154.224 92.786 1.00108.24 A N1+ -ATOM 8698 NH2 ARG B1483 130.456 152.138 92.397 1.00108.24 A N -ATOM 8699 N PRO B1484 133.385 155.976 94.486 1.00 95.53 A N -ATOM 8700 CA PRO B1484 133.254 156.066 95.943 1.00 95.53 A C -ATOM 8701 C PRO B1484 132.712 154.786 96.557 1.00 95.53 A C -ATOM 8702 O PRO B1484 131.812 154.143 96.015 1.00 95.53 A O -ATOM 8703 CB PRO B1484 132.283 157.232 96.139 1.00 95.53 A C -ATOM 8704 CG PRO B1484 132.416 158.040 94.900 1.00 95.53 A C -ATOM 8705 CD PRO B1484 132.661 157.057 93.801 1.00 95.53 A C -ATOM 8706 N ILE B1485 133.279 154.426 97.701 1.00 85.23 A N -ATOM 8707 CA ILE B1485 132.846 153.279 98.485 1.00 85.23 A C -ATOM 8708 C ILE B1485 132.088 153.818 99.686 1.00 85.23 A C -ATOM 8709 O ILE B1485 132.673 154.473 100.553 1.00 85.23 A O -ATOM 8710 CB ILE B1485 134.032 152.418 98.928 1.00 85.23 A C -ATOM 8711 CG1 ILE B1485 134.626 151.671 97.743 1.00 85.23 A C -ATOM 8712 CG2 ILE B1485 133.606 151.446 99.996 1.00 85.23 A C -ATOM 8713 CD1 ILE B1485 135.739 150.744 98.133 1.00 85.23 A C -ATOM 8714 N ARG B1486 130.789 153.553 99.746 1.00 84.96 A N -ATOM 8715 CA ARG B1486 130.005 154.029 100.874 1.00 84.96 A C -ATOM 8716 C ARG B1486 130.475 153.359 102.154 1.00 84.96 A C -ATOM 8717 O ARG B1486 130.761 152.160 102.177 1.00 84.96 A O -ATOM 8718 CB ARG B1486 128.524 153.751 100.652 1.00 84.96 A C -ATOM 8719 CG ARG B1486 127.648 154.279 101.759 1.00 84.96 A C -ATOM 8720 CD ARG B1486 126.195 153.979 101.503 1.00 84.96 A C -ATOM 8721 NE ARG B1486 125.336 154.801 102.342 1.00 84.96 A N -ATOM 8722 CZ ARG B1486 124.020 154.681 102.402 1.00 84.96 A C -ATOM 8723 NH1 ARG B1486 123.378 153.769 101.696 1.00 84.96 A N1+ -ATOM 8724 NH2 ARG B1486 123.331 155.494 103.192 1.00 84.96 A N -ATOM 8725 N ILE B1487 130.577 154.145 103.219 1.00 79.23 A N -ATOM 8726 CA ILE B1487 131.008 153.661 104.521 1.00 79.23 A C -ATOM 8727 C ILE B1487 129.910 153.944 105.528 1.00 79.23 A C -ATOM 8728 O ILE B1487 129.465 155.091 105.669 1.00 79.23 A O -ATOM 8729 CB ILE B1487 132.327 154.310 104.963 1.00 79.23 A C -ATOM 8730 CG1 ILE B1487 133.447 153.913 104.014 1.00 79.23 A C -ATOM 8731 CG2 ILE B1487 132.668 153.890 106.370 1.00 79.23 A C -ATOM 8732 CD1 ILE B1487 134.783 154.437 104.429 1.00 79.23 A C -ATOM 8733 N VAL B1488 129.476 152.906 106.228 1.00 77.70 A N -ATOM 8734 CA VAL B1488 128.455 153.019 107.257 1.00 77.70 A C -ATOM 8735 C VAL B1488 129.063 152.542 108.562 1.00 77.70 A C -ATOM 8736 O VAL B1488 129.425 151.366 108.689 1.00 77.70 A O -ATOM 8737 CB VAL B1488 127.203 152.206 106.910 1.00 77.70 A C -ATOM 8738 CG1 VAL B1488 126.206 152.290 108.034 1.00 77.70 A C -ATOM 8739 CG2 VAL B1488 126.592 152.711 105.629 1.00 77.70 A C -ATOM 8740 N ALA B1489 129.160 153.437 109.534 1.00 77.33 A N -ATOM 8741 CA ALA B1489 129.769 153.128 110.817 1.00 77.33 A C -ATOM 8742 C ALA B1489 128.690 153.064 111.883 1.00 77.33 A C -ATOM 8743 O ALA B1489 127.802 153.918 111.918 1.00 77.33 A O -ATOM 8744 CB ALA B1489 130.815 154.174 111.190 1.00 77.33 A C -ATOM 8745 N LEU B1490 128.762 152.058 112.745 1.00 82.55 A N -ATOM 8746 CA LEU B1490 127.821 151.902 113.841 1.00 82.55 A C -ATOM 8747 C LEU B1490 128.604 151.801 115.137 1.00 82.55 A C -ATOM 8748 O LEU B1490 129.549 151.015 115.231 1.00 82.55 A O -ATOM 8749 CB LEU B1490 126.954 150.660 113.647 1.00 82.55 A C -ATOM 8750 CG LEU B1490 126.341 150.477 112.265 1.00 82.55 A C -ATOM 8751 CD1 LEU B1490 125.667 149.132 112.172 1.00 82.55 A C -ATOM 8752 CD2 LEU B1490 125.347 151.574 111.991 1.00 82.55 A C -ATOM 8753 N SER B1491 128.214 152.584 116.136 1.00 86.79 A N -ATOM 8754 CA SER B1491 128.966 152.585 117.382 1.00 86.79 A C -ATOM 8755 C SER B1491 128.091 153.092 118.515 1.00 86.79 A C -ATOM 8756 O SER B1491 127.005 153.630 118.297 1.00 86.79 A O -ATOM 8757 CB SER B1491 130.219 153.444 117.273 1.00 86.79 A C -ATOM 8758 OG SER B1491 130.641 153.836 118.563 1.00 86.79 A O -ATOM 8759 N SER B1492 128.586 152.914 119.734 1.00 86.11 A N -ATOM 8760 CA SER B1492 127.936 153.508 120.885 1.00 86.11 A C -ATOM 8761 C SER B1492 128.154 155.015 120.882 1.00 86.11 A C -ATOM 8762 O SER B1492 128.990 155.542 120.147 1.00 86.11 A O -ATOM 8763 CB SER B1492 128.468 152.909 122.183 1.00 86.11 A C -ATOM 8764 OG SER B1492 128.289 151.506 122.201 1.00 86.11 A O -ATOM 8765 N SER B1493 127.381 155.708 121.709 1.00 87.63 A N -ATOM 8766 CA SER B1493 127.466 157.159 121.762 1.00 87.63 A C -ATOM 8767 C SER B1493 128.878 157.597 122.114 1.00 87.63 A C -ATOM 8768 O SER B1493 129.464 157.118 123.087 1.00 87.63 A O -ATOM 8769 CB SER B1493 126.482 157.698 122.788 1.00 87.63 A C -ATOM 8770 OG SER B1493 126.688 157.083 124.040 1.00 87.63 A O -ATOM 8771 N LEU B1494 129.422 158.512 121.321 1.00 84.83 A N -ATOM 8772 CA LEU B1494 130.776 159.010 121.510 1.00 84.83 A C -ATOM 8773 C LEU B1494 130.730 160.514 121.708 1.00 84.83 A C -ATOM 8774 O LEU B1494 130.021 161.217 120.981 1.00 84.83 A O -ATOM 8775 CB LEU B1494 131.658 158.666 120.315 1.00 84.83 A C -ATOM 8776 CG LEU B1494 131.838 157.180 120.050 1.00 84.83 A C -ATOM 8777 CD1 LEU B1494 132.733 156.966 118.856 1.00 84.83 A C -ATOM 8778 CD2 LEU B1494 132.426 156.528 121.270 1.00 84.83 A C -ATOM 8779 N SER B1495 131.479 161.004 122.694 1.00 87.51 A N -ATOM 8780 CA SER B1495 131.570 162.444 122.883 1.00 87.51 A C -ATOM 8781 C SER B1495 132.209 163.113 121.676 1.00 87.51 A C -ATOM 8782 O SER B1495 131.732 164.152 121.210 1.00 87.51 A O -ATOM 8783 CB SER B1495 132.356 162.757 124.153 1.00 87.51 A C -ATOM 8784 OG SER B1495 133.560 162.017 124.189 1.00 87.51 A O -ATOM 8785 N ASN B1496 133.282 162.536 121.154 1.00 83.50 A N -ATOM 8786 CA ASN B1496 133.966 163.101 119.994 1.00 83.50 A C -ATOM 8787 C ASN B1496 133.496 162.428 118.708 1.00 83.50 A C -ATOM 8788 O ASN B1496 134.273 161.875 117.939 1.00 83.50 A O -ATOM 8789 CB ASN B1496 135.474 162.976 120.162 1.00 83.50 A C -ATOM 8790 CG ASN B1496 135.918 161.555 120.402 1.00 83.50 A C -ATOM 8791 ND2 ASN B1496 137.204 161.377 120.668 1.00 83.50 A N -ATOM 8792 OD1 ASN B1496 135.123 160.627 120.342 1.00 83.50 A O -ATOM 8793 N ALA B1497 132.187 162.478 118.480 1.00 80.81 A N -ATOM 8794 CA ALA B1497 131.649 161.870 117.272 1.00 80.81 A C -ATOM 8795 C ALA B1497 132.037 162.658 116.036 1.00 80.81 A C -ATOM 8796 O ALA B1497 132.145 162.087 114.946 1.00 80.81 A O -ATOM 8797 CB ALA B1497 130.131 161.750 117.363 1.00 80.81 A C -ATOM 8798 N LYS B1498 132.246 163.964 116.182 1.00 82.35 A N -ATOM 8799 CA LYS B1498 132.609 164.775 115.030 1.00 82.35 A C -ATOM 8800 C LYS B1498 133.960 164.358 114.470 1.00 82.35 A C -ATOM 8801 O LYS B1498 134.153 164.344 113.251 1.00 82.35 A O -ATOM 8802 CB LYS B1498 132.610 166.252 115.404 1.00 82.35 A C -ATOM 8803 CG LYS B1498 133.018 167.160 114.266 1.00 82.35 A C -ATOM 8804 CD LYS B1498 132.868 168.619 114.646 1.00 82.35 A C -ATOM 8805 CE LYS B1498 131.413 168.973 114.903 1.00 82.35 A C -ATOM 8806 NZ LYS B1498 131.253 170.392 115.328 1.00 82.35 A N1+ -ATOM 8807 N ASP B1499 134.910 164.015 115.342 1.00 85.94 A N -ATOM 8808 CA ASP B1499 136.215 163.572 114.864 1.00 85.94 A C -ATOM 8809 C ASP B1499 136.105 162.290 114.054 1.00 85.94 A C -ATOM 8810 O ASP B1499 136.711 162.173 112.986 1.00 85.94 A O -ATOM 8811 CB ASP B1499 137.169 163.382 116.037 1.00 85.94 A C -ATOM 8812 CG ASP B1499 137.569 164.689 116.675 1.00 85.94 A C -ATOM 8813 OD1 ASP B1499 137.426 165.734 116.010 1.00 85.94 A O -ATOM 8814 OD2 ASP B1499 138.028 164.675 117.836 1.00 85.94 A O1- -ATOM 8815 N VAL B1500 135.329 161.320 114.537 1.00 82.17 A N -ATOM 8816 CA VAL B1500 135.157 160.078 113.793 1.00 82.17 A C -ATOM 8817 C VAL B1500 134.459 160.338 112.468 1.00 82.17 A C -ATOM 8818 O VAL B1500 134.843 159.785 111.431 1.00 82.17 A O -ATOM 8819 CB VAL B1500 134.388 159.052 114.636 1.00 82.17 A C -ATOM 8820 CG1 VAL B1500 134.192 157.788 113.848 1.00 82.17 A C -ATOM 8821 CG2 VAL B1500 135.142 158.756 115.899 1.00 82.17 A C -ATOM 8822 N ALA B1501 133.422 161.175 112.477 1.00 85.28 A N -ATOM 8823 CA ALA B1501 132.715 161.468 111.238 1.00 85.28 A C -ATOM 8824 C ALA B1501 133.631 162.144 110.231 1.00 85.28 A C -ATOM 8825 O ALA B1501 133.589 161.831 109.037 1.00 85.28 A O -ATOM 8826 CB ALA B1501 131.497 162.339 111.521 1.00 85.28 A C -ATOM 8827 N HIS B1502 134.458 163.082 110.686 1.00 85.38 A N -ATOM 8828 CA HIS B1502 135.406 163.719 109.782 1.00 85.38 A C -ATOM 8829 C HIS B1502 136.432 162.719 109.278 1.00 85.38 A C -ATOM 8830 O HIS B1502 136.850 162.782 108.118 1.00 85.38 A O -ATOM 8831 CB HIS B1502 136.089 164.887 110.481 1.00 85.38 A C -ATOM 8832 CG HIS B1502 137.203 165.496 109.691 1.00 85.38 A C -ATOM 8833 CD2 HIS B1502 138.469 165.823 110.043 1.00 85.38 A C -ATOM 8834 ND1 HIS B1502 137.072 165.843 108.365 1.00 85.38 A N -ATOM 8835 CE1 HIS B1502 138.210 166.357 107.932 1.00 85.38 A C -ATOM 8836 NE2 HIS B1502 139.074 166.356 108.931 1.00 85.38 A N -ATOM 8837 N TRP B1503 136.852 161.792 110.138 1.00 81.56 A N -ATOM 8838 CA TRP B1503 137.827 160.788 109.733 1.00 81.56 A C -ATOM 8839 C TRP B1503 137.279 159.903 108.630 1.00 81.56 A C -ATOM 8840 O TRP B1503 137.973 159.620 107.649 1.00 81.56 A O -ATOM 8841 CB TRP B1503 138.227 159.946 110.934 1.00 81.56 A C -ATOM 8842 CG TRP B1503 138.997 158.723 110.592 1.00 81.56 A C -ATOM 8843 CD1 TRP B1503 140.002 158.610 109.682 1.00 81.56 A C -ATOM 8844 CD2 TRP B1503 138.824 157.429 111.162 1.00 81.56 A C -ATOM 8845 CE2 TRP B1503 139.758 156.577 110.555 1.00 81.56 A C -ATOM 8846 CE3 TRP B1503 137.968 156.908 112.129 1.00 81.56 A C -ATOM 8847 NE1 TRP B1503 140.468 157.322 109.653 1.00 81.56 A N -ATOM 8848 CZ2 TRP B1503 139.859 155.236 110.883 1.00 81.56 A C -ATOM 8849 CZ3 TRP B1503 138.069 155.582 112.453 1.00 81.56 A C -ATOM 8850 CH2 TRP B1503 139.006 154.758 111.833 1.00 81.56 A C -ATOM 8851 N LEU B1504 136.039 159.456 108.771 1.00 80.86 A N -ATOM 8852 CA LEU B1504 135.430 158.592 107.774 1.00 80.86 A C -ATOM 8853 C LEU B1504 134.785 159.368 106.639 1.00 80.86 A C -ATOM 8854 O LEU B1504 134.235 158.756 105.725 1.00 80.86 A O -ATOM 8855 CB LEU B1504 134.393 157.678 108.427 1.00 80.86 A C -ATOM 8856 CG LEU B1504 134.949 156.691 109.448 1.00 80.86 A C -ATOM 8857 CD1 LEU B1504 133.874 155.743 109.917 1.00 80.86 A C -ATOM 8858 CD2 LEU B1504 136.086 155.921 108.834 1.00 80.86 A C -ATOM 8859 N GLY B1505 134.836 160.693 106.669 1.00 85.72 A N -ATOM 8860 CA GLY B1505 134.243 161.489 105.620 1.00 85.72 A C -ATOM 8861 C GLY B1505 132.762 161.744 105.760 1.00 85.72 A C -ATOM 8862 O GLY B1505 132.169 162.342 104.855 1.00 85.72 A O -ATOM 8863 N CYS B1506 132.144 161.318 106.858 1.00 88.71 A N -ATOM 8864 CA CYS B1506 130.721 161.555 107.055 1.00 88.71 A C -ATOM 8865 C CYS B1506 130.439 163.045 107.169 1.00 88.71 A C -ATOM 8866 O CYS B1506 131.137 163.770 107.881 1.00 88.71 A O -ATOM 8867 CB CYS B1506 130.238 160.832 108.308 1.00 88.71 A C -ATOM 8868 SG CYS B1506 130.432 159.042 108.241 1.00 88.71 A S -ATOM 8869 N SER B1507 129.403 163.500 106.473 1.00 89.96 A N -ATOM 8870 CA SER B1507 129.062 164.912 106.491 1.00 89.96 A C -ATOM 8871 C SER B1507 128.444 165.295 107.833 1.00 89.96 A C -ATOM 8872 O SER B1507 128.114 164.447 108.663 1.00 89.96 A O -ATOM 8873 CB SER B1507 128.107 165.243 105.348 1.00 89.96 A C -ATOM 8874 OG SER B1507 128.697 164.939 104.098 1.00 89.96 A O -ATOM 8875 N ALA B1508 128.301 166.603 108.045 1.00 92.33 A N -ATOM 8876 CA ALA B1508 127.747 167.089 109.304 1.00 92.33 A C -ATOM 8877 C ALA B1508 126.276 166.724 109.448 1.00 92.33 A C -ATOM 8878 O ALA B1508 125.820 166.391 110.547 1.00 92.33 A O -ATOM 8879 CB ALA B1508 127.935 168.601 109.413 1.00 92.33 A C -ATOM 8880 N THR B1509 125.513 166.798 108.359 1.00 92.30 A N -ATOM 8881 CA THR B1509 124.090 166.500 108.442 1.00 92.30 A C -ATOM 8882 C THR B1509 123.813 165.011 108.550 1.00 92.30 A C -ATOM 8883 O THR B1509 122.729 164.629 108.996 1.00 92.30 A O -ATOM 8884 CB THR B1509 123.360 167.059 107.225 1.00 92.30 A C -ATOM 8885 CG2 THR B1509 123.718 168.517 107.023 1.00 92.30 A C -ATOM 8886 OG1 THR B1509 123.744 166.316 106.062 1.00 92.30 A O -ATOM 8887 N SER B1510 124.756 164.164 108.147 1.00 86.14 A N -ATOM 8888 CA SER B1510 124.568 162.722 108.169 1.00 86.14 A C -ATOM 8889 C SER B1510 125.321 162.056 109.309 1.00 86.14 A C -ATOM 8890 O SER B1510 125.690 160.885 109.198 1.00 86.14 A O -ATOM 8891 CB SER B1510 124.989 162.117 106.832 1.00 86.14 A C -ATOM 8892 OG SER B1510 126.298 162.514 106.490 1.00 86.14 A O -ATOM 8893 N THR B1511 125.565 162.777 110.395 1.00 86.16 A N -ATOM 8894 CA THR B1511 126.200 162.225 111.582 1.00 86.16 A C -ATOM 8895 C THR B1511 125.167 162.170 112.695 1.00 86.16 A C -ATOM 8896 O THR B1511 124.619 163.204 113.085 1.00 86.16 A O -ATOM 8897 CB THR B1511 127.393 163.070 112.012 1.00 86.16 A C -ATOM 8898 CG2 THR B1511 128.015 162.496 113.263 1.00 86.16 A C -ATOM 8899 OG1 THR B1511 128.367 163.088 110.964 1.00 86.16 A O -ATOM 8900 N PHE B1512 124.912 160.976 113.210 1.00 83.14 A N -ATOM 8901 CA PHE B1512 123.923 160.771 114.259 1.00 83.14 A C -ATOM 8902 C PHE B1512 124.641 160.313 115.518 1.00 83.14 A C -ATOM 8903 O PHE B1512 125.242 159.237 115.540 1.00 83.14 A O -ATOM 8904 CB PHE B1512 122.875 159.753 113.827 1.00 83.14 A C -ATOM 8905 CG PHE B1512 122.142 160.135 112.582 1.00 83.14 A C -ATOM 8906 CD1 PHE B1512 121.248 161.183 112.590 1.00 83.14 A C -ATOM 8907 CD2 PHE B1512 122.340 159.445 111.408 1.00 83.14 A C -ATOM 8908 CE1 PHE B1512 120.570 161.537 111.449 1.00 83.14 A C -ATOM 8909 CE2 PHE B1512 121.664 159.794 110.266 1.00 83.14 A C -ATOM 8910 CZ PHE B1512 120.778 160.842 110.286 1.00 83.14 A C -ATOM 8911 N ASN B1513 124.574 161.125 116.567 1.00 85.87 A N -ATOM 8912 CA ASN B1513 125.187 160.796 117.848 1.00 85.87 A C -ATOM 8913 C ASN B1513 124.146 161.034 118.930 1.00 85.87 A C -ATOM 8914 O ASN B1513 123.857 162.183 119.273 1.00 85.87 A O -ATOM 8915 CB ASN B1513 126.437 161.637 118.089 1.00 85.87 A C -ATOM 8916 CG ASN B1513 127.179 161.227 119.334 1.00 85.87 A C -ATOM 8917 ND2 ASN B1513 127.958 162.146 119.888 1.00 85.87 A N -ATOM 8918 OD1 ASN B1513 127.054 160.097 119.798 1.00 85.87 A O -ATOM 8919 N PHE B1514 123.580 159.957 119.461 1.00 83.97 A N -ATOM 8920 CA PHE B1514 122.483 160.046 120.410 1.00 83.97 A C -ATOM 8921 C PHE B1514 122.990 159.873 121.833 1.00 83.97 A C -ATOM 8922 O PHE B1514 123.955 159.153 122.081 1.00 83.97 A O -ATOM 8923 CB PHE B1514 121.424 158.990 120.115 1.00 83.97 A C -ATOM 8924 CG PHE B1514 120.785 159.136 118.776 1.00 83.97 A C -ATOM 8925 CD1 PHE B1514 119.806 160.080 118.566 1.00 83.97 A C -ATOM 8926 CD2 PHE B1514 121.157 158.324 117.729 1.00 83.97 A C -ATOM 8927 CE1 PHE B1514 119.215 160.213 117.338 1.00 83.97 A C -ATOM 8928 CE2 PHE B1514 120.567 158.454 116.500 1.00 83.97 A C -ATOM 8929 CZ PHE B1514 119.595 159.400 116.304 1.00 83.97 A C -ATOM 8930 N HIS B1515 122.325 160.540 122.768 1.00 89.31 A N -ATOM 8931 CA HIS B1515 122.706 160.429 124.165 1.00 89.31 A C -ATOM 8932 C HIS B1515 122.362 159.036 124.694 1.00 89.31 A C -ATOM 8933 O HIS B1515 121.474 158.367 124.167 1.00 89.31 A O -ATOM 8934 CB HIS B1515 121.996 161.493 124.994 1.00 89.31 A C -ATOM 8935 CG HIS B1515 122.678 161.814 126.288 1.00 89.31 A C -ATOM 8936 CD2 HIS B1515 123.649 162.708 126.586 1.00 89.31 A C -ATOM 8937 ND1 HIS B1515 122.374 161.174 127.470 1.00 89.31 A N -ATOM 8938 CE1 HIS B1515 123.128 161.660 128.439 1.00 89.31 A C -ATOM 8939 NE2 HIS B1515 123.910 162.592 127.929 1.00 89.31 A N -ATOM 8940 N PRO B1516 123.066 158.567 125.726 1.00 88.41 A N -ATOM 8941 CA PRO B1516 122.715 157.268 126.317 1.00 88.41 A C -ATOM 8942 C PRO B1516 121.316 157.206 126.901 1.00 88.41 A C -ATOM 8943 O PRO B1516 120.826 156.102 127.155 1.00 88.41 A O -ATOM 8944 CB PRO B1516 123.781 157.082 127.399 1.00 88.41 A C -ATOM 8945 CG PRO B1516 124.946 157.804 126.871 1.00 88.41 A C -ATOM 8946 CD PRO B1516 124.395 159.013 126.166 1.00 88.41 A C -ATOM 8947 N ASN B1517 120.659 158.337 127.138 1.00 88.53 A N -ATOM 8948 CA ASN B1517 119.297 158.312 127.656 1.00 88.53 A C -ATOM 8949 C ASN B1517 118.254 158.087 126.571 1.00 88.53 A C -ATOM 8950 O ASN B1517 117.059 158.100 126.873 1.00 88.53 A O -ATOM 8951 CB ASN B1517 118.989 159.609 128.410 1.00 88.53 A C -ATOM 8952 CG ASN B1517 119.214 160.850 127.569 1.00 88.53 A C -ATOM 8953 ND2 ASN B1517 119.573 161.945 128.224 1.00 88.53 A N -ATOM 8954 OD1 ASN B1517 119.068 160.829 126.350 1.00 88.53 A O -ATOM 8955 N VAL B1518 118.671 157.885 125.324 1.00 88.63 A N -ATOM 8956 CA VAL B1518 117.745 157.694 124.215 1.00 88.63 A C -ATOM 8957 C VAL B1518 117.583 156.201 123.966 1.00 88.63 A C -ATOM 8958 O VAL B1518 117.173 155.774 122.881 1.00 88.63 A O -ATOM 8959 CB VAL B1518 118.238 158.427 122.955 1.00 88.63 A C -ATOM 8960 CG1 VAL B1518 117.117 158.600 121.957 1.00 88.63 A C -ATOM 8961 CG2 VAL B1518 118.789 159.781 123.332 1.00 88.63 A C -ATOM 8962 N ARG B1519 117.916 155.399 124.962 1.00 90.27 A N -ATOM 8963 CA ARG B1519 117.764 153.960 124.831 1.00 90.27 A C -ATOM 8964 C ARG B1519 116.283 153.618 124.704 1.00 90.27 A C -ATOM 8965 O ARG B1519 115.461 154.168 125.448 1.00 90.27 A O -ATOM 8966 CB ARG B1519 118.379 153.259 126.038 1.00 90.27 A C -ATOM 8967 CG ARG B1519 118.694 151.796 125.841 1.00 90.27 A C -ATOM 8968 CD ARG B1519 119.742 151.361 126.848 1.00 90.27 A C -ATOM 8969 NE ARG B1519 119.936 149.918 126.870 1.00 90.27 A N -ATOM 8970 CZ ARG B1519 119.290 149.094 127.681 1.00 90.27 A C -ATOM 8971 NH1 ARG B1519 118.396 149.535 128.546 1.00 90.27 A N1+ -ATOM 8972 NH2 ARG B1519 119.549 147.793 127.622 1.00 90.27 A N -ATOM 8973 N PRO B1520 115.897 152.754 123.762 1.00 90.12 A N -ATOM 8974 CA PRO B1520 114.471 152.417 123.625 1.00 90.12 A C -ATOM 8975 C PRO B1520 113.876 151.820 124.883 1.00 90.12 A C -ATOM 8976 O PRO B1520 112.706 152.070 125.194 1.00 90.12 A O -ATOM 8977 CB PRO B1520 114.462 151.416 122.465 1.00 90.12 A C -ATOM 8978 CG PRO B1520 115.687 151.728 121.695 1.00 90.12 A C -ATOM 8979 CD PRO B1520 116.712 152.127 122.712 1.00 90.12 A C -ATOM 8980 N VAL B1521 114.649 151.028 125.612 1.00 90.20 A N -ATOM 8981 CA VAL B1521 114.242 150.487 126.904 1.00 90.20 A C -ATOM 8982 C VAL B1521 114.966 151.278 127.986 1.00 90.20 A C -ATOM 8983 O VAL B1521 116.203 151.225 128.044 1.00 90.20 A O -ATOM 8984 CB VAL B1521 114.561 148.992 127.016 1.00 90.20 A C -ATOM 8985 CG1 VAL B1521 114.532 148.568 128.459 1.00 90.20 A C -ATOM 8986 CG2 VAL B1521 113.562 148.191 126.222 1.00 90.20 A C -ATOM 8987 N PRO B1522 114.263 152.025 128.832 1.00 90.77 A N -ATOM 8988 CA PRO B1522 114.953 152.814 129.855 1.00 90.77 A C -ATOM 8989 C PRO B1522 115.774 151.923 130.772 1.00 90.77 A C -ATOM 8990 O PRO B1522 115.348 150.832 131.157 1.00 90.77 A O -ATOM 8991 CB PRO B1522 113.809 153.502 130.607 1.00 90.77 A C -ATOM 8992 CG PRO B1522 112.611 152.673 130.318 1.00 90.77 A C -ATOM 8993 CD PRO B1522 112.804 152.167 128.925 1.00 90.77 A C -ATOM 8994 N LEU B1523 116.961 152.404 131.121 1.00 88.44 A N -ATOM 8995 CA LEU B1523 117.927 151.637 131.891 1.00 88.44 A C -ATOM 8996 C LEU B1523 118.106 152.270 133.261 1.00 88.44 A C -ATOM 8997 O LEU B1523 118.275 153.487 133.369 1.00 88.44 A O -ATOM 8998 CB LEU B1523 119.269 151.575 131.168 1.00 88.44 A C -ATOM 8999 CG LEU B1523 120.342 150.713 131.821 1.00 88.44 A C -ATOM 9000 CD1 LEU B1523 120.062 149.260 131.546 1.00 88.44 A C -ATOM 9001 CD2 LEU B1523 121.701 151.096 131.293 1.00 88.44 A C -ATOM 9002 N GLU B1524 118.071 151.445 134.298 1.00 94.01 A N -ATOM 9003 CA GLU B1524 118.270 151.891 135.668 1.00 94.01 A C -ATOM 9004 C GLU B1524 119.553 151.262 136.188 1.00 94.01 A C -ATOM 9005 O GLU B1524 119.635 150.037 136.330 1.00 94.01 A O -ATOM 9006 CB GLU B1524 117.082 151.506 136.545 1.00 94.01 A C -ATOM 9007 CG GLU B1524 115.744 151.931 135.979 1.00 94.01 A C -ATOM 9008 CD GLU B1524 114.580 151.360 136.757 1.00 94.01 A C -ATOM 9009 OE1 GLU B1524 114.816 150.740 137.814 1.00 94.01 A O -ATOM 9010 OE2 GLU B1524 113.427 151.528 136.311 1.00 94.01 A O1- -ATOM 9011 N LEU B1525 120.546 152.093 136.469 1.00 90.55 A N -ATOM 9012 CA LEU B1525 121.867 151.625 136.853 1.00 90.55 A C -ATOM 9013 C LEU B1525 122.099 151.907 138.328 1.00 90.55 A C -ATOM 9014 O LEU B1525 121.897 153.035 138.785 1.00 90.55 A O -ATOM 9015 CB LEU B1525 122.944 152.301 136.008 1.00 90.55 A C -ATOM 9016 CG LEU B1525 124.381 151.894 136.303 1.00 90.55 A C -ATOM 9017 CD1 LEU B1525 124.584 150.446 135.938 1.00 90.55 A C -ATOM 9018 CD2 LEU B1525 125.330 152.771 135.526 1.00 90.55 A C -ATOM 9019 N HIS B1526 122.517 150.885 139.070 1.00 91.72 A N -ATOM 9020 CA HIS B1526 122.814 151.024 140.491 1.00 91.72 A C -ATOM 9021 C HIS B1526 124.235 150.543 140.729 1.00 91.72 A C -ATOM 9022 O HIS B1526 124.544 149.374 140.489 1.00 91.72 A O -ATOM 9023 CB HIS B1526 121.829 150.235 141.346 1.00 91.72 A C -ATOM 9024 CG HIS B1526 120.411 150.683 141.198 1.00 91.72 A C -ATOM 9025 CD2 HIS B1526 119.558 151.245 142.086 1.00 91.72 A C -ATOM 9026 ND1 HIS B1526 119.713 150.567 140.016 1.00 91.72 A N -ATOM 9027 CE1 HIS B1526 118.491 151.039 140.182 1.00 91.72 A C -ATOM 9028 NE2 HIS B1526 118.371 151.456 141.428 1.00 91.72 A N -ATOM 9029 N ILE B1527 125.092 151.432 141.208 1.00 95.10 A N -ATOM 9030 CA ILE B1527 126.479 151.101 141.498 1.00 95.10 A C -ATOM 9031 C ILE B1527 126.616 150.885 142.995 1.00 95.10 A C -ATOM 9032 O ILE B1527 126.222 151.743 143.793 1.00 95.10 A O -ATOM 9033 CB ILE B1527 127.428 152.205 141.012 1.00 95.10 A C -ATOM 9034 CG1 ILE B1527 127.222 152.455 139.523 1.00 95.10 A C -ATOM 9035 CG2 ILE B1527 128.861 151.810 141.268 1.00 95.10 A C -ATOM 9036 CD1 ILE B1527 128.087 153.552 138.974 1.00 95.10 A C -ATOM 9037 N GLN B1528 127.168 149.740 143.379 1.00 99.88 A N -ATOM 9038 CA GLN B1528 127.333 149.379 144.783 1.00 99.88 A C -ATOM 9039 C GLN B1528 128.819 149.199 145.061 1.00 99.88 A C -ATOM 9040 O GLN B1528 129.445 148.270 144.539 1.00 99.88 A O -ATOM 9041 CB GLN B1528 126.547 148.114 145.111 1.00 99.88 A C -ATOM 9042 CG GLN B1528 126.522 147.762 146.579 1.00 99.88 A C -ATOM 9043 CD GLN B1528 125.431 146.769 146.911 1.00 99.88 A C -ATOM 9044 NE2 GLN B1528 125.408 146.308 148.155 1.00 99.88 A N -ATOM 9045 OE1 GLN B1528 124.613 146.424 146.059 1.00 99.88 A O -ATOM 9046 N GLY B1529 129.381 150.080 145.884 1.00102.73 A N -ATOM 9047 CA GLY B1529 130.808 150.088 146.148 1.00102.73 A C -ATOM 9048 C GLY B1529 131.125 149.473 147.497 1.00102.73 A C -ATOM 9049 O GLY B1529 130.489 149.790 148.504 1.00102.73 A O -ATOM 9050 N PHE B1530 132.120 148.593 147.504 1.00104.77 A N -ATOM 9051 CA PHE B1530 132.569 147.920 148.715 1.00104.77 A C -ATOM 9052 C PHE B1530 134.022 148.275 148.978 1.00104.77 A C -ATOM 9053 O PHE B1530 134.857 148.195 148.074 1.00104.77 A O -ATOM 9054 CB PHE B1530 132.402 146.409 148.597 1.00104.77 A C -ATOM 9055 CG PHE B1530 130.976 145.963 148.588 1.00104.77 A C -ATOM 9056 CD1 PHE B1530 129.977 146.775 149.088 1.00104.77 A C -ATOM 9057 CD2 PHE B1530 130.634 144.732 148.083 1.00104.77 A C -ATOM 9058 CE1 PHE B1530 128.663 146.360 149.079 1.00104.77 A C -ATOM 9059 CE2 PHE B1530 129.328 144.311 148.072 1.00104.77 A C -ATOM 9060 CZ PHE B1530 128.340 145.124 148.569 1.00104.77 A C -ATOM 9061 N ASN B1531 134.321 148.664 150.214 1.00107.07 A N -ATOM 9062 CA ASN B1531 135.655 149.141 150.568 1.00107.07 A C -ATOM 9063 C ASN B1531 136.477 148.000 151.162 1.00107.07 A C -ATOM 9064 O ASN B1531 136.846 147.995 152.334 1.00107.07 A O -ATOM 9065 CB ASN B1531 135.556 150.317 151.531 1.00107.07 A C -ATOM 9066 CG ASN B1531 134.815 151.493 150.937 1.00107.07 A C -ATOM 9067 ND2 ASN B1531 133.853 152.021 151.681 1.00107.07 A N -ATOM 9068 OD1 ASN B1531 135.097 151.920 149.819 1.00107.07 A O -ATOM 9069 N ILE B1532 136.767 147.018 150.315 1.00106.41 A N -ATOM 9070 CA ILE B1532 137.594 145.879 150.689 1.00106.41 A C -ATOM 9071 C ILE B1532 138.684 145.716 149.643 1.00106.41 A C -ATOM 9072 O ILE B1532 138.396 145.682 148.442 1.00106.41 A O -ATOM 9073 CB ILE B1532 136.766 144.589 150.817 1.00106.41 A C -ATOM 9074 CG1 ILE B1532 135.744 144.728 151.943 1.00106.41 A C -ATOM 9075 CG2 ILE B1532 137.672 143.407 151.073 1.00106.41 A C -ATOM 9076 CD1 ILE B1532 134.850 143.526 152.105 1.00106.41 A C -ATOM 9077 N SER B1533 139.933 145.610 150.094 1.00106.56 A N -ATOM 9078 CA SER B1533 141.053 145.545 149.162 1.00106.56 A C -ATOM 9079 C SER B1533 141.304 144.122 148.678 1.00106.56 A C -ATOM 9080 O SER B1533 141.486 143.891 147.479 1.00106.56 A O -ATOM 9081 CB SER B1533 142.310 146.108 149.818 1.00106.56 A C -ATOM 9082 OG SER B1533 142.662 145.346 150.955 1.00106.56 A O -ATOM 9083 N HIS B1534 141.330 143.160 149.595 1.00111.40 A N -ATOM 9084 CA HIS B1534 141.635 141.784 149.229 1.00111.40 A C -ATOM 9085 C HIS B1534 140.538 141.223 148.333 1.00111.40 A C -ATOM 9086 O HIS B1534 139.351 141.321 148.653 1.00111.40 A O -ATOM 9087 CB HIS B1534 141.783 140.934 150.485 1.00111.40 A C -ATOM 9088 CG HIS B1534 142.505 139.646 150.261 1.00111.40 A C -ATOM 9089 CD2 HIS B1534 143.827 139.358 150.249 1.00111.40 A C -ATOM 9090 ND1 HIS B1534 141.852 138.459 150.018 1.00111.40 A N -ATOM 9091 CE1 HIS B1534 142.740 137.494 149.865 1.00111.40 A C -ATOM 9092 NE2 HIS B1534 143.947 138.014 150.000 1.00111.40 A N -ATOM 9093 N THR B1535 140.938 140.624 147.210 1.00106.76 A N -ATOM 9094 CA THR B1535 139.965 140.212 146.204 1.00106.76 A C -ATOM 9095 C THR B1535 139.110 139.049 146.688 1.00106.76 A C -ATOM 9096 O THR B1535 137.880 139.081 146.567 1.00106.76 A O -ATOM 9097 CB THR B1535 140.678 139.848 144.908 1.00106.76 A C -ATOM 9098 CG2 THR B1535 139.674 139.434 143.855 1.00106.76 A C -ATOM 9099 OG1 THR B1535 141.408 140.984 144.434 1.00106.76 A O -ATOM 9100 N GLN B1536 139.739 138.004 147.227 1.00110.60 A N -ATOM 9101 CA GLN B1536 138.975 136.843 147.670 1.00110.60 A C -ATOM 9102 C GLN B1536 137.997 137.225 148.770 1.00110.60 A C -ATOM 9103 O GLN B1536 136.829 136.821 148.750 1.00110.60 A O -ATOM 9104 CB GLN B1536 139.916 135.740 148.149 1.00110.60 A C -ATOM 9105 CG GLN B1536 140.638 135.005 147.037 1.00110.60 A C -ATOM 9106 CD GLN B1536 141.786 135.800 146.452 1.00110.60 A C -ATOM 9107 NE2 GLN B1536 142.447 135.233 145.450 1.00110.60 A N -ATOM 9108 OE1 GLN B1536 142.080 136.910 146.896 1.00110.60 A O -ATOM 9109 N THR B1537 138.461 138.012 149.740 1.00108.72 A N -ATOM 9110 CA THR B1537 137.568 138.485 150.788 1.00108.72 A C -ATOM 9111 C THR B1537 136.454 139.332 150.200 1.00108.72 A C -ATOM 9112 O THR B1537 135.292 139.225 150.617 1.00108.72 A O -ATOM 9113 CB THR B1537 138.352 139.281 151.824 1.00108.72 A C -ATOM 9114 CG2 THR B1537 137.462 139.623 152.999 1.00108.72 A C -ATOM 9115 OG1 THR B1537 139.461 138.501 152.285 1.00108.72 A O -ATOM 9116 N ARG B1538 136.789 140.176 149.223 1.00107.18 A N -ATOM 9117 CA ARG B1538 135.777 141.002 148.580 1.00107.18 A C -ATOM 9118 C ARG B1538 134.672 140.138 147.999 1.00107.18 A C -ATOM 9119 O ARG B1538 133.498 140.315 148.326 1.00107.18 A O -ATOM 9120 CB ARG B1538 136.409 141.870 147.492 1.00107.18 A C -ATOM 9121 CG ARG B1538 135.551 143.058 147.087 1.00107.18 A C -ATOM 9122 CD ARG B1538 136.147 143.842 145.927 1.00107.18 A C -ATOM 9123 NE ARG B1538 137.596 143.957 146.022 1.00107.18 A N -ATOM 9124 CZ ARG B1538 138.445 143.447 145.141 1.00107.18 A C -ATOM 9125 NH1 ARG B1538 138.023 142.820 144.057 1.00107.18 A N1+ -ATOM 9126 NH2 ARG B1538 139.751 143.571 145.351 1.00107.18 A N -ATOM 9127 N LEU B1539 135.037 139.153 147.178 1.00109.76 A N -ATOM 9128 CA LEU B1539 134.024 138.325 146.531 1.00109.76 A C -ATOM 9129 C LEU B1539 133.235 137.506 147.545 1.00109.76 A C -ATOM 9130 O LEU B1539 132.017 137.331 147.402 1.00109.76 A O -ATOM 9131 CB LEU B1539 134.668 137.409 145.495 1.00109.76 A C -ATOM 9132 CG LEU B1539 134.807 137.976 144.086 1.00109.76 A C -ATOM 9133 CD1 LEU B1539 135.939 138.958 144.036 1.00109.76 A C -ATOM 9134 CD2 LEU B1539 135.043 136.862 143.097 1.00109.76 A C -ATOM 9135 N LEU B1540 133.909 136.973 148.566 1.00118.21 A N -ATOM 9136 CA LEU B1540 133.189 136.183 149.555 1.00118.21 A C -ATOM 9137 C LEU B1540 132.167 137.032 150.296 1.00118.21 A C -ATOM 9138 O LEU B1540 131.080 136.550 150.631 1.00118.21 A O -ATOM 9139 CB LEU B1540 134.162 135.526 150.530 1.00118.21 A C -ATOM 9140 CG LEU B1540 135.022 134.432 149.901 1.00118.21 A C -ATOM 9141 CD1 LEU B1540 135.615 133.524 150.964 1.00118.21 A C -ATOM 9142 CD2 LEU B1540 134.215 133.629 148.891 1.00118.21 A C -ATOM 9143 N SER B1541 132.489 138.298 150.564 1.00112.48 A N -ATOM 9144 CA SER B1541 131.488 139.166 151.169 1.00112.48 A C -ATOM 9145 C SER B1541 130.448 139.617 150.151 1.00112.48 A C -ATOM 9146 O SER B1541 129.328 139.972 150.530 1.00112.48 A O -ATOM 9147 CB SER B1541 132.152 140.378 151.813 1.00112.48 A C -ATOM 9148 OG SER B1541 132.520 141.327 150.834 1.00112.48 A O -ATOM 9149 N MET B1542 130.796 139.622 148.865 1.00109.66 A N -ATOM 9150 CA MET B1542 129.881 140.095 147.835 1.00109.66 A C -ATOM 9151 C MET B1542 128.877 139.045 147.401 1.00109.66 A C -ATOM 9152 O MET B1542 127.906 139.389 146.722 1.00109.66 A O -ATOM 9153 CB MET B1542 130.650 140.553 146.594 1.00109.66 A C -ATOM 9154 CG MET B1542 131.471 141.794 146.797 1.00109.66 A C -ATOM 9155 SD MET B1542 132.449 142.243 145.362 1.00109.66 A S -ATOM 9156 CE MET B1542 131.351 143.432 144.618 1.00109.66 A C -ATOM 9157 N ALA B1543 129.109 137.778 147.737 1.00106.49 A N -ATOM 9158 CA ALA B1543 128.224 136.718 147.257 1.00106.49 A C -ATOM 9159 C ALA B1543 126.780 136.947 147.690 1.00106.49 A C -ATOM 9160 O ALA B1543 125.855 136.846 146.878 1.00106.49 A O -ATOM 9161 CB ALA B1543 128.718 135.359 147.746 1.00106.49 A C -ATOM 9162 N LYS B1544 126.566 137.241 148.970 1.00106.24 A N -ATOM 9163 CA LYS B1544 125.205 137.424 149.466 1.00106.24 A C -ATOM 9164 C LYS B1544 124.482 138.620 148.855 1.00106.24 A C -ATOM 9165 O LYS B1544 123.300 138.470 148.492 1.00106.24 A O -ATOM 9166 CB LYS B1544 125.231 137.520 150.995 1.00106.24 A C -ATOM 9167 CG LYS B1544 124.082 136.811 151.669 1.00106.24 A C -ATOM 9168 CD LYS B1544 124.170 136.945 153.174 1.00106.24 A C -ATOM 9169 CE LYS B1544 125.499 136.422 153.690 1.00106.24 A C -ATOM 9170 NZ LYS B1544 125.733 135.011 153.284 1.00106.24 A N1+ -ATOM 9171 N PRO B1545 125.088 139.806 148.723 1.00103.38 A N -ATOM 9172 CA PRO B1545 124.373 140.912 148.075 1.00103.38 A C -ATOM 9173 C PRO B1545 123.904 140.588 146.676 1.00103.38 A C -ATOM 9174 O PRO B1545 122.957 141.219 146.207 1.00103.38 A O -ATOM 9175 CB PRO B1545 125.407 142.040 148.070 1.00103.38 A C -ATOM 9176 CG PRO B1545 126.227 141.770 149.252 1.00103.38 A C -ATOM 9177 CD PRO B1545 126.345 140.277 149.328 1.00103.38 A C -ATOM 9178 N VAL B1546 124.518 139.621 145.996 1.00102.04 A N -ATOM 9179 CA VAL B1546 123.995 139.190 144.704 1.00102.04 A C -ATOM 9180 C VAL B1546 122.575 138.666 144.860 1.00102.04 A C -ATOM 9181 O VAL B1546 121.654 139.097 144.157 1.00102.04 A O -ATOM 9182 CB VAL B1546 124.911 138.127 144.082 1.00102.04 A C -ATOM 9183 CG1 VAL B1546 124.265 137.547 142.848 1.00102.04 A C -ATOM 9184 CG2 VAL B1546 126.248 138.729 143.743 1.00102.04 A C -ATOM 9185 N TYR B1547 122.372 137.745 145.801 1.00104.75 A N -ATOM 9186 CA TYR B1547 121.031 137.222 146.018 1.00104.75 A C -ATOM 9187 C TYR B1547 120.094 138.295 146.538 1.00104.75 A C -ATOM 9188 O TYR B1547 118.914 138.320 146.169 1.00104.75 A O -ATOM 9189 CB TYR B1547 121.061 136.049 146.988 1.00104.75 A C -ATOM 9190 CG TYR B1547 119.688 135.524 147.316 1.00104.75 A C -ATOM 9191 CD1 TYR B1547 118.984 134.760 146.403 1.00104.75 A C -ATOM 9192 CD2 TYR B1547 119.093 135.795 148.536 1.00104.75 A C -ATOM 9193 CE1 TYR B1547 117.729 134.277 146.695 1.00104.75 A C -ATOM 9194 CE2 TYR B1547 117.838 135.315 148.838 1.00104.75 A C -ATOM 9195 CZ TYR B1547 117.162 134.556 147.913 1.00104.75 A C -ATOM 9196 OH TYR B1547 115.911 134.073 148.204 1.00104.75 A O -ATOM 9197 N HIS B1548 120.588 139.179 147.401 1.00105.29 A N -ATOM 9198 CA HIS B1548 119.718 140.232 147.911 1.00105.29 A C -ATOM 9199 C HIS B1548 119.248 141.146 146.788 1.00105.29 A C -ATOM 9200 O HIS B1548 118.075 141.531 146.738 1.00105.29 A O -ATOM 9201 CB HIS B1548 120.432 141.025 148.997 1.00105.29 A C -ATOM 9202 CG HIS B1548 120.855 140.189 150.161 1.00105.29 A C -ATOM 9203 CD2 HIS B1548 122.073 139.971 150.706 1.00105.29 A C -ATOM 9204 ND1 HIS B1548 119.965 139.437 150.895 1.00105.29 A N -ATOM 9205 CE1 HIS B1548 120.617 138.797 151.848 1.00105.29 A C -ATOM 9206 NE2 HIS B1548 121.896 139.108 151.758 1.00105.29 A N -ATOM 9207 N ALA B1549 120.150 141.499 145.872 1.00 98.01 A N -ATOM 9208 CA ALA B1549 119.770 142.340 144.746 1.00 98.01 A C -ATOM 9209 C ALA B1549 118.822 141.606 143.815 1.00 98.01 A C -ATOM 9210 O ALA B1549 117.900 142.208 143.256 1.00 98.01 A O -ATOM 9211 CB ALA B1549 121.014 142.800 143.990 1.00 98.01 A C -ATOM 9212 N ILE B1550 119.035 140.304 143.631 1.00 95.85 A N -ATOM 9213 CA ILE B1550 118.130 139.525 142.793 1.00 95.85 A C -ATOM 9214 C ILE B1550 116.722 139.560 143.364 1.00 95.85 A C -ATOM 9215 O ILE B1550 115.744 139.776 142.641 1.00 95.85 A O -ATOM 9216 CB ILE B1550 118.641 138.084 142.647 1.00 95.85 A C -ATOM 9217 CG1 ILE B1550 119.831 138.039 141.697 1.00 95.85 A C -ATOM 9218 CG2 ILE B1550 117.538 137.189 142.147 1.00 95.85 A C -ATOM 9219 CD1 ILE B1550 120.420 136.667 141.540 1.00 95.85 A C -ATOM 9220 N THR B1551 116.597 139.362 144.675 1.00 97.90 A N -ATOM 9221 CA THR B1551 115.275 139.395 145.290 1.00 97.90 A C -ATOM 9222 C THR B1551 114.669 140.790 145.232 1.00 97.90 A C -ATOM 9223 O THR B1551 113.467 140.939 144.988 1.00 97.90 A O -ATOM 9224 CB THR B1551 115.346 138.916 146.734 1.00 97.90 A C -ATOM 9225 CG2 THR B1551 115.777 137.467 146.786 1.00 97.90 A C -ATOM 9226 OG1 THR B1551 116.284 139.722 147.455 1.00 97.90 A O -ATOM 9227 N LYS B1552 115.480 141.822 145.462 1.00 96.66 A N -ATOM 9228 CA LYS B1552 114.943 143.175 145.553 1.00 96.66 A C -ATOM 9229 C LYS B1552 114.521 143.711 144.192 1.00 96.66 A C -ATOM 9230 O LYS B1552 113.448 144.310 144.062 1.00 96.66 A O -ATOM 9231 CB LYS B1552 115.976 144.102 146.181 1.00 96.66 A C -ATOM 9232 CG LYS B1552 115.509 145.534 146.318 1.00 96.66 A C -ATOM 9233 CD LYS B1552 116.686 146.471 146.507 1.00 96.66 A C -ATOM 9234 CE LYS B1552 117.585 146.010 147.641 1.00 96.66 A C -ATOM 9235 NZ LYS B1552 118.799 146.865 147.760 1.00 96.66 A N1+ -ATOM 9236 N HIS B1553 115.349 143.515 143.169 1.00 93.89 A N -ATOM 9237 CA HIS B1553 115.122 144.154 141.876 1.00 93.89 A C -ATOM 9238 C HIS B1553 114.277 143.292 140.943 1.00 93.89 A C -ATOM 9239 O HIS B1553 113.233 143.735 140.458 1.00 93.89 A O -ATOM 9240 CB HIS B1553 116.461 144.489 141.217 1.00 93.89 A C -ATOM 9241 CG HIS B1553 117.214 145.584 141.903 1.00 93.89 A C -ATOM 9242 CD2 HIS B1553 118.165 145.545 142.864 1.00 93.89 A C -ATOM 9243 ND1 HIS B1553 117.014 146.916 141.615 1.00 93.89 A N -ATOM 9244 CE1 HIS B1553 117.811 147.650 142.368 1.00 93.89 A C -ATOM 9245 NE2 HIS B1553 118.520 146.843 143.135 1.00 93.89 A N -ATOM 9246 N SER B1554 114.715 142.062 140.679 1.00 92.64 A N -ATOM 9247 CA SER B1554 114.078 141.187 139.699 1.00 92.64 A C -ATOM 9248 C SER B1554 113.699 139.876 140.375 1.00 92.64 A C -ATOM 9249 O SER B1554 114.452 138.894 140.314 1.00 92.64 A O -ATOM 9250 CB SER B1554 114.995 140.934 138.507 1.00 92.64 A C -ATOM 9251 OG SER B1554 114.446 139.943 137.662 1.00 92.64 A O -ATOM 9252 N PRO B1555 112.536 139.819 141.024 1.00 95.74 A N -ATOM 9253 CA PRO B1555 112.154 138.569 141.696 1.00 95.74 A C -ATOM 9254 C PRO B1555 111.733 137.475 140.736 1.00 95.74 A C -ATOM 9255 O PRO B1555 112.107 136.314 140.929 1.00 95.74 A O -ATOM 9256 CB PRO B1555 110.993 138.999 142.604 1.00 95.74 A C -ATOM 9257 CG PRO B1555 111.038 140.495 142.635 1.00 95.74 A C -ATOM 9258 CD PRO B1555 111.594 140.906 141.317 1.00 95.74 A C -ATOM 9259 N LYS B1556 110.962 137.804 139.703 1.00 96.61 A N -ATOM 9260 CA LYS B1556 110.353 136.800 138.841 1.00 96.61 A C -ATOM 9261 C LYS B1556 110.734 136.989 137.377 1.00 96.61 A C -ATOM 9262 O LYS B1556 109.981 136.605 136.483 1.00 96.61 A O -ATOM 9263 CB LYS B1556 108.835 136.820 138.992 1.00 96.61 A C -ATOM 9264 CG LYS B1556 108.358 136.764 140.427 1.00 96.61 A C -ATOM 9265 CD LYS B1556 106.848 136.879 140.499 1.00 96.61 A C -ATOM 9266 CE LYS B1556 106.361 136.842 141.936 1.00 96.61 A C -ATOM 9267 NZ LYS B1556 104.880 136.961 142.023 1.00 96.61 A N1+ -ATOM 9268 N LYS B1557 111.892 137.572 137.113 1.00 89.84 A N -ATOM 9269 CA LYS B1557 112.327 137.865 135.758 1.00 89.84 A C -ATOM 9270 C LYS B1557 113.769 137.427 135.566 1.00 89.84 A C -ATOM 9271 O LYS B1557 114.531 137.331 136.533 1.00 89.84 A O -ATOM 9272 CB LYS B1557 112.176 139.360 135.453 1.00 89.84 A C -ATOM 9273 CG LYS B1557 110.739 139.833 135.522 1.00 89.84 A C -ATOM 9274 CD LYS B1557 110.540 141.141 134.792 1.00 89.84 A C -ATOM 9275 CE LYS B1557 109.071 141.521 134.775 1.00 89.84 A C -ATOM 9276 NZ LYS B1557 108.819 142.755 133.986 1.00 89.84 A N1+ -ATOM 9277 N PRO B1558 114.172 137.147 134.328 1.00 81.52 A N -ATOM 9278 CA PRO B1558 115.501 136.571 134.090 1.00 81.52 A C -ATOM 9279 C PRO B1558 116.622 137.459 134.602 1.00 81.52 A C -ATOM 9280 O PRO B1558 116.524 138.686 134.589 1.00 81.52 A O -ATOM 9281 CB PRO B1558 115.549 136.440 132.568 1.00 81.52 A C -ATOM 9282 CG PRO B1558 114.138 136.297 132.170 1.00 81.52 A C -ATOM 9283 CD PRO B1558 113.362 137.167 133.102 1.00 81.52 A C -ATOM 9284 N VAL B1559 117.694 136.822 135.062 1.00 82.45 A N -ATOM 9285 CA VAL B1559 118.829 137.514 135.663 1.00 82.45 A C -ATOM 9286 C VAL B1559 120.119 136.906 135.138 1.00 82.45 A C -ATOM 9287 O VAL B1559 120.254 135.679 135.072 1.00 82.45 A O -ATOM 9288 CB VAL B1559 118.797 137.431 137.198 1.00 82.45 A C -ATOM 9289 CG1 VAL B1559 120.045 138.053 137.782 1.00 82.45 A C -ATOM 9290 CG2 VAL B1559 117.566 138.117 137.737 1.00 82.45 A C -ATOM 9291 N ILE B1560 121.073 137.760 134.780 1.00 84.27 A N -ATOM 9292 CA ILE B1560 122.386 137.326 134.315 1.00 84.27 A C -ATOM 9293 C ILE B1560 123.441 137.947 135.214 1.00 84.27 A C -ATOM 9294 O ILE B1560 123.407 139.154 135.467 1.00 84.27 A O -ATOM 9295 CB ILE B1560 122.633 137.722 132.852 1.00 84.27 A C -ATOM 9296 CG1 ILE B1560 121.565 137.129 131.949 1.00 84.27 A C -ATOM 9297 CG2 ILE B1560 123.977 137.227 132.408 1.00 84.27 A C -ATOM 9298 CD1 ILE B1560 121.722 137.531 130.500 1.00 84.27 A C -ATOM 9299 N VAL B1561 124.374 137.130 135.688 1.00 85.67 A N -ATOM 9300 CA VAL B1561 125.430 137.574 136.590 1.00 85.67 A C -ATOM 9301 C VAL B1561 126.775 137.296 135.940 1.00 85.67 A C -ATOM 9302 O VAL B1561 127.098 136.140 135.662 1.00 85.67 A O -ATOM 9303 CB VAL B1561 125.334 136.861 137.946 1.00 85.67 A C -ATOM 9304 CG1 VAL B1561 126.454 137.308 138.845 1.00 85.67 A C -ATOM 9305 CG2 VAL B1561 124.001 137.139 138.585 1.00 85.67 A C -ATOM 9306 N PHE B1562 127.576 138.333 135.733 1.00 86.43 A N -ATOM 9307 CA PHE B1562 128.866 138.182 135.072 1.00 86.43 A C -ATOM 9308 C PHE B1562 129.974 138.185 136.113 1.00 86.43 A C -ATOM 9309 O PHE B1562 130.151 139.174 136.826 1.00 86.43 A O -ATOM 9310 CB PHE B1562 129.094 139.293 134.053 1.00 86.43 A C -ATOM 9311 CG PHE B1562 128.228 139.187 132.841 1.00 86.43 A C -ATOM 9312 CD1 PHE B1562 128.613 138.415 131.765 1.00 86.43 A C -ATOM 9313 CD2 PHE B1562 127.030 139.863 132.776 1.00 86.43 A C -ATOM 9314 CE1 PHE B1562 127.820 138.321 130.649 1.00 86.43 A C -ATOM 9315 CE2 PHE B1562 126.236 139.773 131.663 1.00 86.43 A C -ATOM 9316 CZ PHE B1562 126.630 138.999 130.599 1.00 86.43 A C -ATOM 9317 N VAL B1563 130.732 137.097 136.184 1.00 90.62 A N -ATOM 9318 CA VAL B1563 131.775 136.976 137.204 1.00 90.62 A C -ATOM 9319 C VAL B1563 133.152 137.149 136.575 1.00 90.62 A C -ATOM 9320 O VAL B1563 133.263 137.165 135.344 1.00 90.62 A O -ATOM 9321 CB VAL B1563 131.665 135.630 137.928 1.00 90.62 A C -ATOM 9322 CG1 VAL B1563 130.255 135.415 138.402 1.00 90.62 A C -ATOM 9323 CG2 VAL B1563 132.108 134.524 137.012 1.00 90.62 A C -ATOM 9324 N PRO B1564 134.234 137.276 137.361 1.00 93.09 A N -ATOM 9325 CA PRO B1564 135.542 137.555 136.752 1.00 93.09 A C -ATOM 9326 C PRO B1564 136.233 136.372 136.104 1.00 93.09 A C -ATOM 9327 O PRO B1564 136.920 136.551 135.096 1.00 93.09 A O -ATOM 9328 CB PRO B1564 136.375 138.075 137.930 1.00 93.09 A C -ATOM 9329 CG PRO B1564 135.412 138.413 138.978 1.00 93.09 A C -ATOM 9330 CD PRO B1564 134.297 137.443 138.819 1.00 93.09 A C -ATOM 9331 N SER B1565 136.101 135.175 136.663 1.00101.31 A N -ATOM 9332 CA SER B1565 136.894 134.046 136.208 1.00101.31 A C -ATOM 9333 C SER B1565 136.031 132.802 136.083 1.00101.31 A C -ATOM 9334 O SER B1565 134.974 132.680 136.705 1.00101.31 A O -ATOM 9335 CB SER B1565 138.063 133.761 137.152 1.00101.31 A C -ATOM 9336 OG SER B1565 137.594 133.267 138.392 1.00101.31 A O -ATOM 9337 N ARG B1566 136.517 131.871 135.263 1.00108.26 A N -ATOM 9338 CA ARG B1566 135.798 130.624 135.022 1.00108.26 A C -ATOM 9339 C ARG B1566 135.664 129.801 136.296 1.00108.26 A C -ATOM 9340 O ARG B1566 134.604 129.223 136.563 1.00108.26 A O -ATOM 9341 CB ARG B1566 136.511 129.824 133.937 1.00108.26 A C -ATOM 9342 CG ARG B1566 135.898 128.481 133.641 1.00108.26 A C -ATOM 9343 CD ARG B1566 136.097 128.117 132.180 1.00108.26 A C -ATOM 9344 NE ARG B1566 137.499 127.985 131.809 1.00108.26 A N -ATOM 9345 CZ ARG B1566 138.177 126.849 131.854 1.00108.26 A C -ATOM 9346 NH1 ARG B1566 137.622 125.729 132.287 1.00108.26 A N1+ -ATOM 9347 NH2 ARG B1566 139.442 126.834 131.452 1.00108.26 A N -ATOM 9348 N LYS B1567 136.730 129.726 137.092 1.00106.81 A N -ATOM 9349 CA LYS B1567 136.646 129.006 138.357 1.00106.81 A C -ATOM 9350 C LYS B1567 135.604 129.634 139.270 1.00106.81 A C -ATOM 9351 O LYS B1567 134.899 128.931 140.002 1.00106.81 A O -ATOM 9352 CB LYS B1567 138.006 128.988 139.050 1.00106.81 A C -ATOM 9353 CG LYS B1567 139.191 128.649 138.164 1.00106.81 A C -ATOM 9354 CD LYS B1567 140.459 128.587 139.007 1.00106.81 A C -ATOM 9355 CE LYS B1567 141.728 128.546 138.157 1.00106.81 A C -ATOM 9356 NZ LYS B1567 142.973 128.293 138.959 1.00106.81 A N1+ -ATOM 9357 N GLN B1568 135.499 130.962 139.241 1.00102.47 A N -ATOM 9358 CA GLN B1568 134.596 131.658 140.150 1.00102.47 A C -ATOM 9359 C GLN B1568 133.141 131.387 139.799 1.00102.47 A C -ATOM 9360 O GLN B1568 132.253 131.515 140.649 1.00102.47 A O -ATOM 9361 CB GLN B1568 134.905 133.152 140.116 1.00102.47 A C -ATOM 9362 CG GLN B1568 133.911 134.027 140.831 1.00102.47 A C -ATOM 9363 CD GLN B1568 133.734 133.643 142.277 1.00102.47 A C -ATOM 9364 NE2 GLN B1568 134.829 133.296 142.941 1.00102.47 A N -ATOM 9365 OE1 GLN B1568 132.622 133.667 142.800 1.00102.47 A O -ATOM 9366 N THR B1569 132.880 131.015 138.548 1.00100.53 A N -ATOM 9367 CA THR B1569 131.509 130.805 138.102 1.00100.53 A C -ATOM 9368 C THR B1569 130.830 129.691 138.887 1.00100.53 A C -ATOM 9369 O THR B1569 129.697 129.853 139.357 1.00100.53 A O -ATOM 9370 CB THR B1569 131.509 130.492 136.614 1.00100.53 A C -ATOM 9371 CG2 THR B1569 130.290 129.726 136.246 1.00100.53 A C -ATOM 9372 OG1 THR B1569 131.540 131.712 135.869 1.00100.53 A O -ATOM 9373 N ARG B1570 131.510 128.555 139.041 1.00105.30 A N -ATOM 9374 CA ARG B1570 130.932 127.446 139.791 1.00105.30 A C -ATOM 9375 C ARG B1570 130.650 127.849 141.229 1.00105.30 A C -ATOM 9376 O ARG B1570 129.576 127.553 141.768 1.00105.30 A O -ATOM 9377 CB ARG B1570 131.874 126.249 139.774 1.00105.30 A C -ATOM 9378 CG ARG B1570 132.071 125.564 138.436 1.00105.30 A C -ATOM 9379 CD ARG B1570 133.027 124.380 138.587 1.00105.30 A C -ATOM 9380 NE ARG B1570 132.592 123.449 139.623 1.00105.30 A N -ATOM 9381 CZ ARG B1570 133.066 123.421 140.862 1.00105.30 A C -ATOM 9382 NH1 ARG B1570 134.013 124.254 141.260 1.00105.30 A N1+ -ATOM 9383 NH2 ARG B1570 132.572 122.540 141.726 1.00105.30 A N -ATOM 9384 N LEU B1571 131.618 128.505 141.871 1.00104.41 A N -ATOM 9385 CA LEU B1571 131.455 128.879 143.269 1.00104.41 A C -ATOM 9386 C LEU B1571 130.284 129.828 143.441 1.00104.41 A C -ATOM 9387 O LEU B1571 129.493 129.681 144.376 1.00104.41 A O -ATOM 9388 CB LEU B1571 132.737 129.512 143.798 1.00104.41 A C -ATOM 9389 CG LEU B1571 134.004 128.664 143.705 1.00104.41 A C -ATOM 9390 CD1 LEU B1571 135.188 129.406 144.299 1.00104.41 A C -ATOM 9391 CD2 LEU B1571 133.801 127.340 144.405 1.00104.41 A C -ATOM 9392 N THR B1572 130.153 130.806 142.548 1.00101.48 A N -ATOM 9393 CA THR B1572 129.049 131.748 142.663 1.00101.48 A C -ATOM 9394 C THR B1572 127.712 131.062 142.436 1.00101.48 A C -ATOM 9395 O THR B1572 126.739 131.340 143.146 1.00101.48 A O -ATOM 9396 CB THR B1572 129.238 132.897 141.686 1.00101.48 A C -ATOM 9397 CG2 THR B1572 127.961 133.692 141.559 1.00101.48 A C -ATOM 9398 OG1 THR B1572 130.282 133.751 142.165 1.00101.48 A O -ATOM 9399 N ALA B1573 127.637 130.160 141.455 1.00102.12 A N -ATOM 9400 CA ALA B1573 126.379 129.460 141.224 1.00102.12 A C -ATOM 9401 C ALA B1573 125.978 128.645 142.444 1.00102.12 A C -ATOM 9402 O ALA B1573 124.823 128.698 142.886 1.00102.12 A O -ATOM 9403 CB ALA B1573 126.492 128.563 139.996 1.00102.12 A C -ATOM 9404 N ILE B1574 126.927 127.917 143.025 1.00105.50 A N -ATOM 9405 CA ILE B1574 126.604 127.094 144.184 1.00105.50 A C -ATOM 9406 C ILE B1574 126.259 127.958 145.391 1.00105.50 A C -ATOM 9407 O ILE B1574 125.372 127.612 146.176 1.00105.50 A O -ATOM 9408 CB ILE B1574 127.762 126.130 144.480 1.00105.50 A C -ATOM 9409 CG1 ILE B1574 127.975 125.189 143.298 1.00105.50 A C -ATOM 9410 CG2 ILE B1574 127.474 125.329 145.722 1.00105.50 A C -ATOM 9411 CD1 ILE B1574 129.121 124.232 143.491 1.00105.50 A C -ATOM 9412 N ASP B1575 126.944 129.091 145.565 1.00108.09 A N -ATOM 9413 CA ASP B1575 126.640 129.973 146.686 1.00108.09 A C -ATOM 9414 C ASP B1575 125.247 130.571 146.560 1.00108.09 A C -ATOM 9415 O ASP B1575 124.503 130.644 147.545 1.00108.09 A O -ATOM 9416 CB ASP B1575 127.688 131.076 146.790 1.00108.09 A C -ATOM 9417 CG ASP B1575 129.037 130.557 147.237 1.00108.09 A C -ATOM 9418 OD1 ASP B1575 129.200 129.323 147.312 1.00108.09 A O -ATOM 9419 OD2 ASP B1575 129.932 131.379 147.519 1.00108.09 A O1- -ATOM 9420 N ILE B1576 124.871 131.007 145.359 1.00107.03 A N -ATOM 9421 CA ILE B1576 123.526 131.536 145.173 1.00107.03 A C -ATOM 9422 C ILE B1576 122.497 130.444 145.408 1.00107.03 A C -ATOM 9423 O ILE B1576 121.439 130.685 146.000 1.00107.03 A O -ATOM 9424 CB ILE B1576 123.378 132.161 143.777 1.00107.03 A C -ATOM 9425 CG1 ILE B1576 124.324 133.350 143.630 1.00107.03 A C -ATOM 9426 CG2 ILE B1576 121.948 132.597 143.549 1.00107.03 A C -ATOM 9427 CD1 ILE B1576 124.213 134.357 144.749 1.00107.03 A C -ATOM 9428 N LEU B1577 122.792 129.222 144.962 1.00109.78 A N -ATOM 9429 CA LEU B1577 121.844 128.136 145.167 1.00109.78 A C -ATOM 9430 C LEU B1577 121.669 127.818 146.646 1.00109.78 A C -ATOM 9431 O LEU B1577 120.544 127.597 147.110 1.00109.78 A O -ATOM 9432 CB LEU B1577 122.292 126.899 144.398 1.00109.78 A C -ATOM 9433 CG LEU B1577 121.126 125.975 144.092 1.00109.78 A C -ATOM 9434 CD1 LEU B1577 119.981 126.813 143.574 1.00109.78 A C -ATOM 9435 CD2 LEU B1577 121.533 124.946 143.067 1.00109.78 A C -ATOM 9436 N THR B1578 122.766 127.790 147.407 1.00113.95 A N -ATOM 9437 CA THR B1578 122.651 127.467 148.825 1.00113.95 A C -ATOM 9438 C THR B1578 121.998 128.606 149.598 1.00113.95 A C -ATOM 9439 O THR B1578 121.302 128.366 150.590 1.00113.95 A O -ATOM 9440 CB THR B1578 124.018 127.110 149.418 1.00113.95 A C -ATOM 9441 CG2 THR B1578 124.933 128.311 149.483 1.00113.95 A C -ATOM 9442 OG1 THR B1578 123.842 126.602 150.744 1.00113.95 A O -ATOM 9443 N THR B1579 122.190 129.849 149.156 1.00113.82 A N -ATOM 9444 CA THR B1579 121.488 130.956 149.793 1.00113.82 A C -ATOM 9445 C THR B1579 119.998 130.906 149.489 1.00113.82 A C -ATOM 9446 O THR B1579 119.170 131.220 150.350 1.00113.82 A O -ATOM 9447 CB THR B1579 122.088 132.286 149.346 1.00113.82 A C -ATOM 9448 CG2 THR B1579 121.335 133.441 149.969 1.00113.82 A C -ATOM 9449 OG1 THR B1579 123.459 132.348 149.759 1.00113.82 A O -ATOM 9450 N CYS B1580 119.634 130.522 148.267 1.00122.07 A N -ATOM 9451 CA CYS B1580 118.220 130.389 147.938 1.00122.07 A C -ATOM 9452 C CYS B1580 117.575 129.265 148.736 1.00122.07 A C -ATOM 9453 O CYS B1580 116.460 129.416 149.248 1.00122.07 A O -ATOM 9454 CB CYS B1580 118.049 130.147 146.443 1.00122.07 A C -ATOM 9455 SG CYS B1580 116.331 129.960 145.935 1.00122.07 A S -ATOM 9456 N ALA B1581 118.260 128.125 148.848 1.00126.31 A N -ATOM 9457 CA ALA B1581 117.744 127.039 149.672 1.00126.31 A C -ATOM 9458 C ALA B1581 117.693 127.441 151.138 1.00126.31 A C -ATOM 9459 O ALA B1581 116.877 126.911 151.900 1.00126.31 A O -ATOM 9460 CB ALA B1581 118.598 125.785 149.488 1.00126.31 A C -ATOM 9461 N ALA B1582 118.561 128.370 151.547 1.00133.80 A N -ATOM 9462 CA ALA B1582 118.504 128.909 152.901 1.00133.80 A C -ATOM 9463 C ALA B1582 117.160 129.554 153.180 1.00133.80 A C -ATOM 9464 O ALA B1582 116.529 129.285 154.209 1.00133.80 A O -ATOM 9465 CB ALA B1582 119.614 129.940 153.102 1.00133.80 A C -ATOM 9466 N ASP B1583 116.707 130.405 152.271 1.00134.00 A N -ATOM 9467 CA ASP B1583 115.508 131.182 152.489 1.00134.00 A C -ATOM 9468 C ASP B1583 114.288 130.269 152.560 1.00134.00 A C -ATOM 9469 O ASP B1583 114.345 129.074 152.259 1.00134.00 A O -ATOM 9470 CB ASP B1583 115.348 132.213 151.379 1.00134.00 A C -ATOM 9471 CG ASP B1583 114.625 133.444 151.839 1.00134.00 A C -ATOM 9472 OD1 ASP B1583 114.212 133.475 153.016 1.00134.00 A O -ATOM 9473 OD2 ASP B1583 114.473 134.380 151.031 1.00134.00 A O1- -ATOM 9474 N ILE B1584 113.169 130.858 152.976 1.00140.45 A N -ATOM 9475 CA ILE B1584 111.934 130.096 153.118 1.00140.45 A C -ATOM 9476 C ILE B1584 111.507 129.521 151.775 1.00140.45 A C -ATOM 9477 O ILE B1584 110.997 128.397 151.698 1.00140.45 A O -ATOM 9478 CB ILE B1584 110.836 130.982 153.731 1.00140.45 A C -ATOM 9479 CG1 ILE B1584 111.381 131.745 154.941 1.00140.45 A C -ATOM 9480 CG2 ILE B1584 109.638 130.141 154.121 1.00140.45 A C -ATOM 9481 CD1 ILE B1584 111.902 130.854 156.048 1.00140.45 A C -ATOM 9482 N GLN B1585 111.708 130.278 150.700 1.00135.38 A N -ATOM 9483 CA GLN B1585 111.338 129.844 149.360 1.00135.38 A C -ATOM 9484 C GLN B1585 112.459 128.997 148.772 1.00135.38 A C -ATOM 9485 O GLN B1585 113.590 129.470 148.618 1.00135.38 A O -ATOM 9486 CB GLN B1585 111.043 131.050 148.470 1.00135.38 A C -ATOM 9487 CG GLN B1585 109.849 131.859 148.935 1.00135.38 A C -ATOM 9488 CD GLN B1585 109.614 133.091 148.092 1.00135.38 A C -ATOM 9489 NE2 GLN B1585 108.377 133.577 148.086 1.00135.38 A N -ATOM 9490 OE1 GLN B1585 110.531 133.602 147.450 1.00135.38 A O -ATOM 9491 N ARG B1586 112.139 127.751 148.442 1.00134.03 A N -ATOM 9492 CA ARG B1586 113.097 126.797 147.907 1.00134.03 A C -ATOM 9493 C ARG B1586 112.913 126.659 146.402 1.00134.03 A C -ATOM 9494 O ARG B1586 111.782 126.666 145.906 1.00134.03 A O -ATOM 9495 CB ARG B1586 112.929 125.434 148.579 1.00134.03 A C -ATOM 9496 CG ARG B1586 113.814 124.339 148.016 1.00134.03 A C -ATOM 9497 CD ARG B1586 115.240 124.469 148.519 1.00134.03 A C -ATOM 9498 NE ARG B1586 115.292 124.546 149.974 1.00134.03 A N -ATOM 9499 CZ ARG B1586 115.091 123.518 150.787 1.00134.03 A C -ATOM 9500 NH1 ARG B1586 114.804 122.313 150.321 1.00134.03 A N1+ -ATOM 9501 NH2 ARG B1586 115.176 123.704 152.100 1.00134.03 A N -ATOM 9502 N GLN B1587 114.035 126.535 145.686 1.00124.74 A N -ATOM 9503 CA GLN B1587 114.093 126.373 144.233 1.00124.74 A C -ATOM 9504 C GLN B1587 113.087 127.257 143.501 1.00124.74 A C -ATOM 9505 O GLN B1587 112.432 126.815 142.552 1.00124.74 A O -ATOM 9506 CB GLN B1587 113.908 124.899 143.840 1.00124.74 A C -ATOM 9507 CG GLN B1587 112.583 124.253 144.224 1.00124.74 A C -ATOM 9508 CD GLN B1587 112.463 122.832 143.723 1.00124.74 A C -ATOM 9509 NE2 GLN B1587 111.338 122.192 144.019 1.00124.74 A N -ATOM 9510 OE1 GLN B1587 113.370 122.312 143.075 1.00124.74 A O -ATOM 9511 N ARG B1588 112.964 128.514 143.930 1.00115.85 A N -ATOM 9512 CA ARG B1588 112.087 129.462 143.256 1.00115.85 A C -ATOM 9513 C ARG B1588 112.599 129.854 141.882 1.00115.85 A C -ATOM 9514 O ARG B1588 111.844 130.442 141.102 1.00115.85 A O -ATOM 9515 CB ARG B1588 111.920 130.717 144.109 1.00115.85 A C -ATOM 9516 CG ARG B1588 113.219 131.461 144.357 1.00115.85 A C -ATOM 9517 CD ARG B1588 113.067 132.456 145.489 1.00115.85 A C -ATOM 9518 NE ARG B1588 112.177 133.553 145.137 1.00115.85 A N -ATOM 9519 CZ ARG B1588 112.583 134.788 144.882 1.00115.85 A C -ATOM 9520 NH1 ARG B1588 113.860 135.122 144.945 1.00115.85 A N1+ -ATOM 9521 NH2 ARG B1588 111.684 135.713 144.563 1.00115.85 A N -ATOM 9522 N PHE B1589 113.850 129.546 141.568 1.00106.26 A N -ATOM 9523 CA PHE B1589 114.443 129.925 140.298 1.00106.26 A C -ATOM 9524 C PHE B1589 114.096 128.967 139.171 1.00106.26 A C -ATOM 9525 O PHE B1589 114.497 129.210 138.030 1.00106.26 A O -ATOM 9526 CB PHE B1589 115.958 130.021 140.448 1.00106.26 A C -ATOM 9527 CG PHE B1589 116.401 131.099 141.383 1.00106.26 A C -ATOM 9528 CD1 PHE B1589 115.714 132.294 141.452 1.00106.26 A C -ATOM 9529 CD2 PHE B1589 117.498 130.917 142.195 1.00106.26 A C -ATOM 9530 CE1 PHE B1589 116.120 133.289 142.309 1.00106.26 A C -ATOM 9531 CE2 PHE B1589 117.907 131.908 143.054 1.00106.26 A C -ATOM 9532 CZ PHE B1589 117.217 133.095 143.111 1.00106.26 A C -ATOM 9533 N LEU B1590 113.371 127.892 139.455 1.00110.08 A N -ATOM 9534 CA LEU B1590 112.951 126.932 138.446 1.00110.08 A C -ATOM 9535 C LEU B1590 111.451 127.070 138.240 1.00110.08 A C -ATOM 9536 O LEU B1590 110.674 126.875 139.180 1.00110.08 A O -ATOM 9537 CB LEU B1590 113.306 125.509 138.869 1.00110.08 A C -ATOM 9538 CG LEU B1590 112.769 124.405 137.969 1.00110.08 A C -ATOM 9539 CD1 LEU B1590 113.295 124.590 136.567 1.00110.08 A C -ATOM 9540 CD2 LEU B1590 113.173 123.054 138.514 1.00110.08 A C -ATOM 9541 N HIS B1591 111.045 127.393 137.015 1.00109.95 A N -ATOM 9542 CA HIS B1591 109.637 127.629 136.724 1.00109.95 A C -ATOM 9543 C HIS B1591 108.967 126.484 135.982 1.00109.95 A C -ATOM 9544 O HIS B1591 107.748 126.326 136.088 1.00109.95 A O -ATOM 9545 CB HIS B1591 109.477 128.915 135.914 1.00109.95 A C -ATOM 9546 CG HIS B1591 110.026 130.124 136.599 1.00109.95 A C -ATOM 9547 CD2 HIS B1591 111.136 130.858 136.358 1.00109.95 A C -ATOM 9548 ND1 HIS B1591 109.413 130.703 137.688 1.00109.95 A N -ATOM 9549 CE1 HIS B1591 110.119 131.745 138.085 1.00109.95 A C -ATOM 9550 NE2 HIS B1591 111.169 131.862 137.294 1.00109.95 A N -ATOM 9551 N CYS B1592 109.722 125.688 135.235 1.00123.33 A N -ATOM 9552 CA CYS B1592 109.155 124.547 134.530 1.00123.33 A C -ATOM 9553 C CYS B1592 109.105 123.349 135.476 1.00123.33 A C -ATOM 9554 O CYS B1592 109.287 123.474 136.690 1.00123.33 A O -ATOM 9555 CB CYS B1592 109.958 124.245 133.270 1.00123.33 A C -ATOM 9556 SG CYS B1592 111.576 123.513 133.589 1.00123.33 A S -ATOM 9557 N THR B1593 108.850 122.169 134.927 1.00133.78 A N -ATOM 9558 CA THR B1593 108.801 120.941 135.702 1.00133.78 A C -ATOM 9559 C THR B1593 110.032 120.091 135.418 1.00133.78 A C -ATOM 9560 O THR B1593 110.602 120.140 134.325 1.00133.78 A O -ATOM 9561 CB THR B1593 107.540 120.139 135.383 1.00133.78 A C -ATOM 9562 CG2 THR B1593 106.305 120.936 135.754 1.00133.78 A C -ATOM 9563 OG1 THR B1593 107.510 119.840 133.982 1.00133.78 A O -ATOM 9564 N GLU B1594 110.436 119.307 136.420 1.00135.17 A N -ATOM 9565 CA GLU B1594 111.623 118.473 136.272 1.00135.17 A C -ATOM 9566 C GLU B1594 111.439 117.432 135.180 1.00135.17 A C -ATOM 9567 O GLU B1594 112.416 117.017 134.546 1.00135.17 A O -ATOM 9568 CB GLU B1594 111.957 117.791 137.597 1.00135.17 A C -ATOM 9569 CG GLU B1594 112.055 118.734 138.779 1.00135.17 A C -ATOM 9570 CD GLU B1594 110.702 119.067 139.372 1.00135.17 A C -ATOM 9571 OE1 GLU B1594 109.677 118.686 138.767 1.00135.17 A O -ATOM 9572 OE2 GLU B1594 110.662 119.706 140.444 1.00135.17 A O1- -ATOM 9573 N LYS B1595 110.199 116.999 134.950 1.00136.71 A N -ATOM 9574 CA LYS B1595 109.934 116.051 133.875 1.00136.71 A C -ATOM 9575 C LYS B1595 110.315 116.640 132.525 1.00136.71 A C -ATOM 9576 O LYS B1595 110.856 115.939 131.663 1.00136.71 A O -ATOM 9577 CB LYS B1595 108.464 115.635 133.888 1.00136.71 A C -ATOM 9578 CG LYS B1595 108.135 114.511 134.866 1.00136.71 A C -ATOM 9579 CD LYS B1595 108.120 114.984 136.313 1.00136.71 A C -ATOM 9580 CE LYS B1595 106.987 115.965 136.563 1.00136.71 A C -ATOM 9581 NZ LYS B1595 106.940 116.404 137.984 1.00136.71 A N1+ -ATOM 9582 N ASP B1596 110.037 117.928 132.321 1.00135.14 A N -ATOM 9583 CA ASP B1596 110.480 118.588 131.099 1.00135.14 A C -ATOM 9584 C ASP B1596 111.987 118.796 131.092 1.00135.14 A C -ATOM 9585 O ASP B1596 112.597 118.863 130.020 1.00135.14 A O -ATOM 9586 CB ASP B1596 109.761 119.924 130.935 1.00135.14 A C -ATOM 9587 CG ASP B1596 108.256 119.775 130.929 1.00135.14 A C -ATOM 9588 OD1 ASP B1596 107.773 118.626 130.851 1.00135.14 A O -ATOM 9589 OD2 ASP B1596 107.556 120.805 131.010 1.00135.14 A O1- -ATOM 9590 N LEU B1597 112.603 118.905 132.270 1.00130.04 A N -ATOM 9591 CA LEU B1597 114.044 119.122 132.330 1.00130.04 A C -ATOM 9592 C LEU B1597 114.816 117.863 131.959 1.00130.04 A C -ATOM 9593 O LEU B1597 115.883 117.946 131.340 1.00130.04 A O -ATOM 9594 CB LEU B1597 114.444 119.595 133.724 1.00130.04 A C -ATOM 9595 CG LEU B1597 114.268 121.080 134.017 1.00130.04 A C -ATOM 9596 CD1 LEU B1597 114.607 121.371 135.462 1.00130.04 A C -ATOM 9597 CD2 LEU B1597 115.159 121.879 133.100 1.00130.04 A C -ATOM 9598 N ILE B1598 114.293 116.692 132.331 1.00131.04 A N -ATOM 9599 CA ILE B1598 115.049 115.448 132.160 1.00131.04 A C -ATOM 9600 C ILE B1598 115.540 115.245 130.728 1.00131.04 A C -ATOM 9601 O ILE B1598 116.715 114.895 130.550 1.00131.04 A O -ATOM 9602 CB ILE B1598 114.232 114.256 132.684 1.00131.04 A C -ATOM 9603 CG1 ILE B1598 114.100 114.336 134.203 1.00131.04 A C -ATOM 9604 CG2 ILE B1598 114.881 112.948 132.276 1.00131.04 A C -ATOM 9605 CD1 ILE B1598 113.334 113.185 134.808 1.00131.04 A C -ATOM 9606 N PRO B1599 114.723 115.434 129.683 1.00128.35 A N -ATOM 9607 CA PRO B1599 115.270 115.311 128.321 1.00128.35 A C -ATOM 9608 C PRO B1599 116.428 116.251 128.058 1.00128.35 A C -ATOM 9609 O PRO B1599 117.381 115.882 127.362 1.00128.35 A O -ATOM 9610 CB PRO B1599 114.064 115.637 127.432 1.00128.35 A C -ATOM 9611 CG PRO B1599 112.894 115.275 128.255 1.00128.35 A C -ATOM 9612 CD PRO B1599 113.266 115.651 129.654 1.00128.35 A C -ATOM 9613 N TYR B1600 116.370 117.467 128.597 1.00125.89 A N -ATOM 9614 CA TYR B1600 117.482 118.393 128.427 1.00125.89 A C -ATOM 9615 C TYR B1600 118.662 117.996 129.301 1.00125.89 A C -ATOM 9616 O TYR B1600 119.816 118.076 128.869 1.00125.89 A O -ATOM 9617 CB TYR B1600 117.030 119.815 128.747 1.00125.89 A C -ATOM 9618 CG TYR B1600 116.069 120.397 127.742 1.00125.89 A C -ATOM 9619 CD1 TYR B1600 114.763 119.942 127.656 1.00125.89 A C -ATOM 9620 CD2 TYR B1600 116.466 121.412 126.889 1.00125.89 A C -ATOM 9621 CE1 TYR B1600 113.883 120.475 126.743 1.00125.89 A C -ATOM 9622 CE2 TYR B1600 115.594 121.953 125.973 1.00125.89 A C -ATOM 9623 CZ TYR B1600 114.303 121.481 125.904 1.00125.89 A C -ATOM 9624 OH TYR B1600 113.424 122.015 124.993 1.00125.89 A O -ATOM 9625 N LEU B1601 118.390 117.558 130.532 1.00128.60 A N -ATOM 9626 CA LEU B1601 119.467 117.216 131.452 1.00128.60 A C -ATOM 9627 C LEU B1601 120.260 116.007 130.975 1.00128.60 A C -ATOM 9628 O LEU B1601 121.462 115.915 131.246 1.00128.60 A O -ATOM 9629 CB LEU B1601 118.904 116.960 132.848 1.00128.60 A C -ATOM 9630 CG LEU B1601 118.872 118.147 133.810 1.00128.60 A C -ATOM 9631 CD1 LEU B1601 120.280 118.642 134.058 1.00128.60 A C -ATOM 9632 CD2 LEU B1601 118.000 119.272 133.287 1.00128.60 A C -ATOM 9633 N GLU B1602 119.614 115.073 130.273 1.00131.35 A N -ATOM 9634 CA GLU B1602 120.323 113.885 129.809 1.00131.35 A C -ATOM 9635 C GLU B1602 121.451 114.238 128.849 1.00131.35 A C -ATOM 9636 O GLU B1602 122.459 113.525 128.790 1.00131.35 A O -ATOM 9637 CB GLU B1602 119.351 112.914 129.142 1.00131.35 A C -ATOM 9638 CG GLU B1602 118.465 112.158 130.114 1.00131.35 A C -ATOM 9639 CD GLU B1602 117.561 111.159 129.419 1.00131.35 A C -ATOM 9640 OE1 GLU B1602 117.412 111.250 128.182 1.00131.35 A O -ATOM 9641 OE2 GLU B1602 117.002 110.282 130.109 1.00131.35 A O1- -ATOM 9642 N LYS B1603 121.304 115.324 128.091 1.00129.49 A N -ATOM 9643 CA LYS B1603 122.361 115.726 127.172 1.00129.49 A C -ATOM 9644 C LYS B1603 123.594 116.222 127.915 1.00129.49 A C -ATOM 9645 O LYS B1603 124.713 116.102 127.405 1.00129.49 A O -ATOM 9646 CB LYS B1603 121.852 116.811 126.228 1.00129.49 A C -ATOM 9647 CG LYS B1603 120.547 116.479 125.536 1.00129.49 A C -ATOM 9648 CD LYS B1603 120.724 115.370 124.517 1.00129.49 A C -ATOM 9649 CE LYS B1603 119.464 115.197 123.689 1.00129.49 A C -ATOM 9650 NZ LYS B1603 119.062 116.474 123.035 1.00129.49 A N1+ -ATOM 9651 N LEU B1604 123.411 116.785 129.104 1.00127.44 A N -ATOM 9652 CA LEU B1604 124.524 117.358 129.845 1.00127.44 A C -ATOM 9653 C LEU B1604 125.478 116.270 130.320 1.00127.44 A C -ATOM 9654 O LEU B1604 125.098 115.111 130.500 1.00127.44 A O -ATOM 9655 CB LEU B1604 124.015 118.159 131.043 1.00127.44 A C -ATOM 9656 CG LEU B1604 123.617 119.620 130.818 1.00127.44 A C -ATOM 9657 CD1 LEU B1604 124.780 120.393 130.228 1.00127.44 A C -ATOM 9658 CD2 LEU B1604 122.389 119.741 129.936 1.00127.44 A C -ATOM 9659 N SER B1605 126.735 116.658 130.518 1.00128.38 A N -ATOM 9660 CA SER B1605 127.768 115.760 131.019 1.00128.38 A C -ATOM 9661 C SER B1605 128.275 116.137 132.400 1.00128.38 A C -ATOM 9662 O SER B1605 128.547 115.253 133.214 1.00128.38 A O -ATOM 9663 CB SER B1605 128.952 115.720 130.047 1.00128.38 A C -ATOM 9664 OG SER B1605 129.600 116.977 129.986 1.00128.38 A O -ATOM 9665 N ASP B1606 128.410 117.428 132.686 1.00123.46 A N -ATOM 9666 CA ASP B1606 128.887 117.859 133.990 1.00123.46 A C -ATOM 9667 C ASP B1606 127.869 117.511 135.071 1.00123.46 A C -ATOM 9668 O ASP B1606 126.660 117.480 134.831 1.00123.46 A O -ATOM 9669 CB ASP B1606 129.158 119.362 133.983 1.00123.46 A C -ATOM 9670 CG ASP B1606 130.014 119.809 135.150 1.00123.46 A C -ATOM 9671 OD1 ASP B1606 129.782 119.343 136.285 1.00123.46 A O -ATOM 9672 OD2 ASP B1606 130.926 120.632 134.928 1.00123.46 A O1- -ATOM 9673 N SER B1607 128.373 117.244 136.273 1.00120.79 A N -ATOM 9674 CA SER B1607 127.514 116.872 137.389 1.00120.79 A C -ATOM 9675 C SER B1607 127.059 118.078 138.198 1.00120.79 A C -ATOM 9676 O SER B1607 125.882 118.170 138.564 1.00120.79 A O -ATOM 9677 CB SER B1607 128.242 115.883 138.301 1.00120.79 A C -ATOM 9678 OG SER B1607 128.655 114.741 137.571 1.00120.79 A O -ATOM 9679 N THR B1608 127.974 119.004 138.485 1.00115.39 A N -ATOM 9680 CA THR B1608 127.598 120.206 139.217 1.00115.39 A C -ATOM 9681 C THR B1608 126.559 121.008 138.448 1.00115.39 A C -ATOM 9682 O THR B1608 125.590 121.507 139.032 1.00115.39 A O -ATOM 9683 CB THR B1608 128.836 121.056 139.496 1.00115.39 A C -ATOM 9684 CG2 THR B1608 128.441 122.413 140.047 1.00115.39 A C -ATOM 9685 OG1 THR B1608 129.671 120.387 140.448 1.00115.39 A O -ATOM 9686 N LEU B1609 126.742 121.137 137.134 1.00113.21 A N -ATOM 9687 CA LEU B1609 125.770 121.858 136.323 1.00113.21 A C -ATOM 9688 C LEU B1609 124.418 121.160 136.339 1.00113.21 A C -ATOM 9689 O LEU B1609 123.373 121.819 136.407 1.00113.21 A O -ATOM 9690 CB LEU B1609 126.291 122.005 134.899 1.00113.21 A C -ATOM 9691 CG LEU B1609 125.629 123.082 134.052 1.00113.21 A C -ATOM 9692 CD1 LEU B1609 126.642 123.636 133.094 1.00113.21 A C -ATOM 9693 CD2 LEU B1609 124.474 122.507 133.285 1.00113.21 A C -ATOM 9694 N LYS B1610 124.417 119.828 136.270 1.00115.80 A N -ATOM 9695 CA LYS B1610 123.165 119.086 136.364 1.00115.80 A C -ATOM 9696 C LYS B1610 122.470 119.364 137.687 1.00115.80 A C -ATOM 9697 O LYS B1610 121.252 119.563 137.734 1.00115.80 A O -ATOM 9698 CB LYS B1610 123.421 117.590 136.212 1.00115.80 A C -ATOM 9699 CG LYS B1610 123.490 117.089 134.788 1.00115.80 A C -ATOM 9700 CD LYS B1610 123.584 115.573 134.776 1.00115.80 A C -ATOM 9701 CE LYS B1610 123.699 115.028 133.367 1.00115.80 A C -ATOM 9702 NZ LYS B1610 123.786 113.542 133.358 1.00115.80 A N1+ -ATOM 9703 N GLU B1611 123.233 119.372 138.778 1.00114.51 A N -ATOM 9704 CA GLU B1611 122.636 119.625 140.084 1.00114.51 A C -ATOM 9705 C GLU B1611 122.070 121.036 140.164 1.00114.51 A C -ATOM 9706 O GLU B1611 120.984 121.246 140.714 1.00114.51 A O -ATOM 9707 CB GLU B1611 123.667 119.388 141.184 1.00114.51 A C -ATOM 9708 CG GLU B1611 123.088 119.376 142.590 1.00114.51 A C -ATOM 9709 CD GLU B1611 122.999 120.760 143.200 1.00114.51 A C -ATOM 9710 OE1 GLU B1611 123.780 121.641 142.785 1.00114.51 A O -ATOM 9711 OE2 GLU B1611 122.147 120.968 144.089 1.00114.51 A O1- -ATOM 9712 N THR B1612 122.793 122.017 139.624 1.00108.29 A N -ATOM 9713 CA THR B1612 122.320 123.395 139.695 1.00108.29 A C -ATOM 9714 C THR B1612 121.063 123.599 138.860 1.00108.29 A C -ATOM 9715 O THR B1612 120.133 124.287 139.294 1.00108.29 A O -ATOM 9716 CB THR B1612 123.413 124.356 139.248 1.00108.29 A C -ATOM 9717 CG2 THR B1612 124.530 124.380 140.259 1.00108.29 A C -ATOM 9718 OG1 THR B1612 123.926 123.932 137.981 1.00108.29 A O -ATOM 9719 N LEU B1613 121.014 123.012 137.661 1.00107.41 A N -ATOM 9720 CA LEU B1613 119.838 123.186 136.814 1.00107.41 A C -ATOM 9721 C LEU B1613 118.580 122.658 137.485 1.00107.41 A C -ATOM 9722 O LEU B1613 117.497 123.225 137.304 1.00107.41 A O -ATOM 9723 CB LEU B1613 120.033 122.487 135.474 1.00107.41 A C -ATOM 9724 CG LEU B1613 120.983 123.113 134.466 1.00107.41 A C -ATOM 9725 CD1 LEU B1613 120.906 122.349 133.167 1.00107.41 A C -ATOM 9726 CD2 LEU B1613 120.612 124.552 134.243 1.00107.41 A C -ATOM 9727 N LEU B1614 118.698 121.580 138.260 1.00112.07 A N -ATOM 9728 CA LEU B1614 117.529 120.999 138.906 1.00112.07 A C -ATOM 9729 C LEU B1614 116.891 121.952 139.903 1.00112.07 A C -ATOM 9730 O LEU B1614 115.748 121.726 140.311 1.00112.07 A O -ATOM 9731 CB LEU B1614 117.906 119.695 139.606 1.00112.07 A C -ATOM 9732 CG LEU B1614 117.606 118.400 138.851 1.00112.07 A C -ATOM 9733 CD1 LEU B1614 116.112 118.233 138.682 1.00112.07 A C -ATOM 9734 CD2 LEU B1614 118.293 118.387 137.504 1.00112.07 A C -ATOM 9735 N ASN B1615 117.601 123.004 140.310 1.00112.22 A N -ATOM 9736 CA ASN B1615 117.040 123.994 141.212 1.00112.22 A C -ATOM 9737 C ASN B1615 116.759 125.335 140.556 1.00112.22 A C -ATOM 9738 O ASN B1615 116.046 126.149 141.148 1.00112.22 A O -ATOM 9739 CB ASN B1615 117.968 124.214 142.411 1.00112.22 A C -ATOM 9740 CG ASN B1615 118.092 122.985 143.279 1.00112.22 A C -ATOM 9741 ND2 ASN B1615 116.957 122.412 143.659 1.00112.22 A N -ATOM 9742 OD1 ASN B1615 119.196 122.549 143.602 1.00112.22 A O -ATOM 9743 N GLY B1616 117.297 125.592 139.368 1.00103.00 A N -ATOM 9744 CA GLY B1616 116.898 126.770 138.624 1.00103.00 A C -ATOM 9745 C GLY B1616 117.992 127.777 138.345 1.00103.00 A C -ATOM 9746 O GLY B1616 117.707 128.911 137.956 1.00103.00 A O -ATOM 9747 N VAL B1617 119.246 127.386 138.531 1.00 98.52 A N -ATOM 9748 CA VAL B1617 120.387 128.251 138.266 1.00 98.52 A C -ATOM 9749 C VAL B1617 121.318 127.526 137.310 1.00 98.52 A C -ATOM 9750 O VAL B1617 121.632 126.350 137.519 1.00 98.52 A O -ATOM 9751 CB VAL B1617 121.131 128.623 139.560 1.00 98.52 A C -ATOM 9752 CG1 VAL B1617 122.340 129.476 139.246 1.00 98.52 A C -ATOM 9753 CG2 VAL B1617 120.204 129.349 140.498 1.00 98.52 A C -ATOM 9754 N GLY B1618 121.755 128.215 136.268 1.00 97.58 A N -ATOM 9755 CA GLY B1618 122.674 127.630 135.311 1.00 97.58 A C -ATOM 9756 C GLY B1618 123.861 128.537 135.083 1.00 97.58 A C -ATOM 9757 O GLY B1618 123.766 129.751 135.215 1.00 97.58 A O -ATOM 9758 N TYR B1619 124.994 127.931 134.740 1.00102.74 A N -ATOM 9759 CA TYR B1619 126.207 128.714 134.569 1.00102.74 A C -ATOM 9760 C TYR B1619 126.920 128.374 133.269 1.00102.74 A C -ATOM 9761 O TYR B1619 126.896 127.229 132.813 1.00102.74 A O -ATOM 9762 CB TYR B1619 127.140 128.554 135.769 1.00102.74 A C -ATOM 9763 CG TYR B1619 127.766 127.200 136.018 1.00102.74 A C -ATOM 9764 CD1 TYR B1619 128.800 126.730 135.226 1.00102.74 A C -ATOM 9765 CD2 TYR B1619 127.377 126.431 137.103 1.00102.74 A C -ATOM 9766 CE1 TYR B1619 129.392 125.518 135.477 1.00102.74 A C -ATOM 9767 CE2 TYR B1619 127.965 125.217 137.361 1.00102.74 A C -ATOM 9768 CZ TYR B1619 128.971 124.767 136.545 1.00102.74 A C -ATOM 9769 OH TYR B1619 129.561 123.556 136.799 1.00102.74 A O -ATOM 9770 N LEU B1620 127.546 129.391 132.685 1.00102.28 A N -ATOM 9771 CA LEU B1620 128.194 129.326 131.386 1.00102.28 A C -ATOM 9772 C LEU B1620 129.636 129.803 131.483 1.00102.28 A C -ATOM 9773 O LEU B1620 129.931 130.813 132.134 1.00102.28 A O -ATOM 9774 CB LEU B1620 127.462 130.182 130.356 1.00102.28 A C -ATOM 9775 CG LEU B1620 125.985 129.893 130.153 1.00102.28 A C -ATOM 9776 CD1 LEU B1620 125.444 130.681 128.978 1.00102.28 A C -ATOM 9777 CD2 LEU B1620 125.825 128.419 129.918 1.00102.28 A C -ATOM 9778 N HIS B1621 130.524 129.084 130.808 1.00108.60 A N -ATOM 9779 CA HIS B1621 131.929 129.455 130.742 1.00108.60 A C -ATOM 9780 C HIS B1621 132.546 128.773 129.533 1.00108.60 A C -ATOM 9781 O HIS B1621 131.915 127.947 128.869 1.00108.60 A O -ATOM 9782 CB HIS B1621 132.669 129.087 132.027 1.00108.60 A C -ATOM 9783 CG HIS B1621 132.409 127.693 132.502 1.00108.60 A C -ATOM 9784 CD2 HIS B1621 131.313 127.135 133.064 1.00108.60 A C -ATOM 9785 ND1 HIS B1621 133.354 126.695 132.434 1.00108.60 A N -ATOM 9786 CE1 HIS B1621 132.852 125.580 132.932 1.00108.60 A C -ATOM 9787 NE2 HIS B1621 131.613 125.820 133.320 1.00108.60 A N -ATOM 9788 N GLU B1622 133.798 129.133 129.255 1.00111.74 A N -ATOM 9789 CA GLU B1622 134.460 128.657 128.046 1.00111.74 A C -ATOM 9790 C GLU B1622 134.625 127.143 128.058 1.00111.74 A C -ATOM 9791 O GLU B1622 134.607 126.503 127.002 1.00111.74 A O -ATOM 9792 CB GLU B1622 135.818 129.339 127.895 1.00111.74 A C -ATOM 9793 CG GLU B1622 135.790 130.856 128.033 1.00111.74 A C -ATOM 9794 CD GLU B1622 135.793 131.322 129.478 1.00111.74 A C -ATOM 9795 OE1 GLU B1622 135.016 130.774 130.288 1.00111.74 A O -ATOM 9796 OE2 GLU B1622 136.580 132.233 129.807 1.00111.74 A O1- -ATOM 9797 N GLY B1623 134.796 126.555 129.242 1.00111.42 A N -ATOM 9798 CA GLY B1623 135.050 125.126 129.318 1.00111.42 A C -ATOM 9799 C GLY B1623 133.897 124.289 128.800 1.00111.42 A C -ATOM 9800 O GLY B1623 134.100 123.186 128.287 1.00111.42 A O -ATOM 9801 N LEU B1624 132.674 124.791 128.936 1.00114.61 A N -ATOM 9802 CA LEU B1624 131.509 124.025 128.520 1.00114.61 A C -ATOM 9803 C LEU B1624 131.525 123.783 127.018 1.00114.61 A C -ATOM 9804 O LEU B1624 131.944 124.641 126.237 1.00114.61 A O -ATOM 9805 CB LEU B1624 130.229 124.750 128.918 1.00114.61 A C -ATOM 9806 CG LEU B1624 129.996 124.912 130.415 1.00114.61 A C -ATOM 9807 CD1 LEU B1624 128.564 125.321 130.643 1.00114.61 A C -ATOM 9808 CD2 LEU B1624 130.310 123.625 131.154 1.00114.61 A C -ATOM 9809 N SER B1625 131.066 122.602 126.622 1.00122.42 A N -ATOM 9810 CA SER B1625 130.988 122.263 125.215 1.00122.42 A C -ATOM 9811 C SER B1625 129.971 123.160 124.516 1.00122.42 A C -ATOM 9812 O SER B1625 128.982 123.577 125.123 1.00122.42 A O -ATOM 9813 CB SER B1625 130.591 120.802 125.039 1.00122.42 A C -ATOM 9814 OG SER B1625 131.235 119.983 125.997 1.00122.42 A O -ATOM 9815 N PRO B1626 130.193 123.474 123.241 1.00123.61 A N -ATOM 9816 CA PRO B1626 129.245 124.347 122.532 1.00123.61 A C -ATOM 9817 C PRO B1626 127.824 123.814 122.528 1.00123.61 A C -ATOM 9818 O PRO B1626 126.873 124.603 122.572 1.00123.61 A O -ATOM 9819 CB PRO B1626 129.836 124.417 121.119 1.00123.61 A C -ATOM 9820 CG PRO B1626 131.290 124.174 121.320 1.00123.61 A C -ATOM 9821 CD PRO B1626 131.377 123.166 122.424 1.00123.61 A C -ATOM 9822 N MET B1627 127.651 122.493 122.483 1.00128.29 A N -ATOM 9823 CA MET B1627 126.311 121.933 122.603 1.00128.29 A C -ATOM 9824 C MET B1627 125.708 122.253 123.963 1.00128.29 A C -ATOM 9825 O MET B1627 124.528 122.607 124.060 1.00128.29 A O -ATOM 9826 CB MET B1627 126.347 120.422 122.374 1.00128.29 A C -ATOM 9827 CG MET B1627 124.973 119.776 122.216 1.00128.29 A C -ATOM 9828 SD MET B1627 124.092 119.441 123.760 1.00128.29 A S -ATOM 9829 CE MET B1627 125.012 118.048 124.411 1.00128.29 A C -ATOM 9830 N GLU B1628 126.502 122.127 125.027 1.00125.60 A N -ATOM 9831 CA GLU B1628 125.999 122.424 126.363 1.00125.60 A C -ATOM 9832 C GLU B1628 125.606 123.889 126.486 1.00125.60 A C -ATOM 9833 O GLU B1628 124.565 124.217 127.065 1.00125.60 A O -ATOM 9834 CB GLU B1628 127.048 122.056 127.409 1.00125.60 A C -ATOM 9835 CG GLU B1628 127.306 120.567 127.516 1.00125.60 A C -ATOM 9836 CD GLU B1628 128.688 120.253 128.048 1.00125.60 A C -ATOM 9837 OE1 GLU B1628 129.527 121.176 128.106 1.00125.60 A O -ATOM 9838 OE2 GLU B1628 128.939 119.083 128.404 1.00125.60 A O1- -ATOM 9839 N ARG B1629 126.431 124.788 125.947 1.00118.16 A N -ATOM 9840 CA ARG B1629 126.092 126.204 126.002 1.00118.16 A C -ATOM 9841 C ARG B1629 124.837 126.496 125.200 1.00118.16 A C -ATOM 9842 O ARG B1629 123.997 127.295 125.622 1.00118.16 A O -ATOM 9843 CB ARG B1629 127.253 127.052 125.499 1.00118.16 A C -ATOM 9844 CG ARG B1629 128.389 127.147 126.484 1.00118.16 A C -ATOM 9845 CD ARG B1629 128.996 128.528 126.461 1.00118.16 A C -ATOM 9846 NE ARG B1629 129.471 128.881 125.132 1.00118.16 A N -ATOM 9847 CZ ARG B1629 130.708 128.674 124.706 1.00118.16 A C -ATOM 9848 NH1 ARG B1629 131.625 128.127 125.485 1.00118.16 A N1+ -ATOM 9849 NH2 ARG B1629 131.033 129.024 123.467 1.00118.16 A N -ATOM 9850 N ARG B1630 124.694 125.863 124.038 1.00120.34 A N -ATOM 9851 CA ARG B1630 123.476 126.053 123.264 1.00120.34 A C -ATOM 9852 C ARG B1630 122.258 125.584 124.038 1.00120.34 A C -ATOM 9853 O ARG B1630 121.231 126.272 124.060 1.00120.34 A O -ATOM 9854 CB ARG B1630 123.589 125.315 121.931 1.00120.34 A C -ATOM 9855 CG ARG B1630 122.508 125.643 120.910 1.00120.34 A C -ATOM 9856 CD ARG B1630 122.539 127.098 120.416 1.00120.34 A C -ATOM 9857 NE ARG B1630 123.742 127.836 120.789 1.00120.34 A N -ATOM 9858 CZ ARG B1630 124.892 127.789 120.132 1.00120.34 A C -ATOM 9859 NH1 ARG B1630 125.041 127.043 119.051 1.00120.34 A N1+ -ATOM 9860 NH2 ARG B1630 125.923 128.500 120.578 1.00120.34 A N -ATOM 9861 N LEU B1631 122.366 124.438 124.705 1.00117.64 A N -ATOM 9862 CA LEU B1631 121.246 123.924 125.480 1.00117.64 A C -ATOM 9863 C LEU B1631 120.900 124.843 126.642 1.00117.64 A C -ATOM 9864 O LEU B1631 119.721 125.108 126.893 1.00117.64 A O -ATOM 9865 CB LEU B1631 121.564 122.521 125.985 1.00117.64 A C -ATOM 9866 CG LEU B1631 120.329 121.677 126.275 1.00117.64 A C -ATOM 9867 CD1 LEU B1631 119.427 121.671 125.056 1.00117.64 A C -ATOM 9868 CD2 LEU B1631 120.730 120.268 126.644 1.00117.64 A C -ATOM 9869 N VAL B1632 121.906 125.345 127.358 1.00113.84 A N -ATOM 9870 CA VAL B1632 121.620 126.195 128.509 1.00113.84 A C -ATOM 9871 C VAL B1632 121.053 127.535 128.065 1.00113.84 A C -ATOM 9872 O VAL B1632 120.150 128.079 128.707 1.00113.84 A O -ATOM 9873 CB VAL B1632 122.871 126.381 129.377 1.00113.84 A C -ATOM 9874 CG1 VAL B1632 122.528 127.230 130.573 1.00113.84 A C -ATOM 9875 CG2 VAL B1632 123.386 125.045 129.836 1.00113.84 A C -ATOM 9876 N GLU B1633 121.576 128.098 126.976 1.00115.68 A N -ATOM 9877 CA GLU B1633 121.019 129.340 126.461 1.00115.68 A C -ATOM 9878 C GLU B1633 119.582 129.144 126.005 1.00115.68 A C -ATOM 9879 O GLU B1633 118.733 130.011 126.231 1.00115.68 A O -ATOM 9880 CB GLU B1633 121.884 129.875 125.323 1.00115.68 A C -ATOM 9881 CG GLU B1633 123.231 130.413 125.771 1.00115.68 A C -ATOM 9882 CD GLU B1633 124.125 130.797 124.609 1.00115.68 A C -ATOM 9883 OE1 GLU B1633 123.649 130.773 123.456 1.00115.68 A O -ATOM 9884 OE2 GLU B1633 125.306 131.121 124.848 1.00115.68 A O1- -ATOM 9885 N GLN B1634 119.287 128.013 125.361 1.00112.66 A N -ATOM 9886 CA GLN B1634 117.908 127.737 124.978 1.00112.66 A C -ATOM 9887 C GLN B1634 117.015 127.602 126.203 1.00112.66 A C -ATOM 9888 O GLN B1634 115.889 128.111 126.217 1.00112.66 A O -ATOM 9889 CB GLN B1634 117.841 126.476 124.124 1.00112.66 A C -ATOM 9890 CG GLN B1634 116.428 126.030 123.808 1.00112.66 A C -ATOM 9891 CD GLN B1634 116.396 124.754 122.998 1.00112.66 A C -ATOM 9892 NE2 GLN B1634 115.199 124.228 122.768 1.00112.66 A N -ATOM 9893 OE1 GLN B1634 117.436 124.243 122.585 1.00112.66 A O -ATOM 9894 N LEU B1635 117.503 126.923 127.243 1.00105.40 A N -ATOM 9895 CA LEU B1635 116.729 126.795 128.473 1.00105.40 A C -ATOM 9896 C LEU B1635 116.456 128.155 129.096 1.00105.40 A C -ATOM 9897 O LEU B1635 115.336 128.433 129.535 1.00105.40 A O -ATOM 9898 CB LEU B1635 117.466 125.898 129.463 1.00105.40 A C -ATOM 9899 CG LEU B1635 117.163 124.406 129.391 1.00105.40 A C -ATOM 9900 CD1 LEU B1635 118.152 123.625 130.226 1.00105.40 A C -ATOM 9901 CD2 LEU B1635 115.755 124.154 129.879 1.00105.40 A C -ATOM 9902 N PHE B1636 117.470 129.015 129.145 1.00 93.71 A N -ATOM 9903 CA PHE B1636 117.291 130.337 129.730 1.00 93.71 A C -ATOM 9904 C PHE B1636 116.316 131.172 128.914 1.00 93.71 A C -ATOM 9905 O PHE B1636 115.465 131.869 129.474 1.00 93.71 A O -ATOM 9906 CB PHE B1636 118.638 131.038 129.837 1.00 93.71 A C -ATOM 9907 CG PHE B1636 118.585 132.341 130.563 1.00 93.71 A C -ATOM 9908 CD1 PHE B1636 117.654 132.564 131.551 1.00 93.71 A C -ATOM 9909 CD2 PHE B1636 119.470 133.345 130.253 1.00 93.71 A C -ATOM 9910 CE1 PHE B1636 117.616 133.761 132.212 1.00 93.71 A C -ATOM 9911 CE2 PHE B1636 119.429 134.542 130.905 1.00 93.71 A C -ATOM 9912 CZ PHE B1636 118.507 134.752 131.887 1.00 93.71 A C -ATOM 9913 N SER B1637 116.428 131.120 127.587 1.00101.20 A N -ATOM 9914 CA SER B1637 115.530 131.897 126.743 1.00101.20 A C -ATOM 9915 C SER B1637 114.094 131.414 126.874 1.00101.20 A C -ATOM 9916 O SER B1637 113.161 132.223 126.885 1.00101.20 A O -ATOM 9917 CB SER B1637 115.989 131.825 125.292 1.00101.20 A C -ATOM 9918 OG SER B1637 117.320 132.288 125.170 1.00101.20 A O -ATOM 9919 N SER B1638 113.896 130.101 126.971 1.00104.79 A N -ATOM 9920 CA SER B1638 112.550 129.559 127.082 1.00104.79 A C -ATOM 9921 C SER B1638 111.895 129.879 128.416 1.00104.79 A C -ATOM 9922 O SER B1638 110.689 129.665 128.560 1.00104.79 A O -ATOM 9923 CB SER B1638 112.577 128.048 126.874 1.00104.79 A C -ATOM 9924 OG SER B1638 113.415 127.429 127.831 1.00104.79 A O -ATOM 9925 N GLY B1639 112.650 130.380 129.385 1.00102.68 A N -ATOM 9926 CA GLY B1639 112.093 130.737 130.669 1.00102.68 A C -ATOM 9927 C GLY B1639 112.054 129.626 131.688 1.00102.68 A C -ATOM 9928 O GLY B1639 111.437 129.802 132.744 1.00102.68 A O -ATOM 9929 N ALA B1640 112.683 128.486 131.409 1.00101.81 A N -ATOM 9930 CA ALA B1640 112.701 127.403 132.383 1.00101.81 A C -ATOM 9931 C ALA B1640 113.472 127.803 133.633 1.00101.81 A C -ATOM 9932 O ALA B1640 112.971 127.662 134.753 1.00101.81 A O -ATOM 9933 CB ALA B1640 113.299 126.146 131.756 1.00101.81 A C -ATOM 9934 N ILE B1641 114.683 128.318 133.462 1.00 93.86 A N -ATOM 9935 CA ILE B1641 115.490 128.772 134.576 1.00 93.86 A C -ATOM 9936 C ILE B1641 115.456 130.291 134.611 1.00 93.86 A C -ATOM 9937 O ILE B1641 115.070 130.954 133.647 1.00 93.86 A O -ATOM 9938 CB ILE B1641 116.937 128.256 134.491 1.00 93.86 A C -ATOM 9939 CG1 ILE B1641 117.622 128.820 133.257 1.00 93.86 A C -ATOM 9940 CG2 ILE B1641 116.952 126.751 134.438 1.00 93.86 A C -ATOM 9941 CD1 ILE B1641 119.035 128.345 133.095 1.00 93.86 A C -ATOM 9942 N GLN B1642 115.862 130.856 135.740 1.00 89.15 A N -ATOM 9943 CA GLN B1642 115.757 132.291 135.956 1.00 89.15 A C -ATOM 9944 C GLN B1642 117.098 132.992 136.073 1.00 89.15 A C -ATOM 9945 O GLN B1642 117.230 134.131 135.626 1.00 89.15 A O -ATOM 9946 CB GLN B1642 114.927 132.568 137.214 1.00 89.15 A C -ATOM 9947 CG GLN B1642 114.814 134.028 137.583 1.00 89.15 A C -ATOM 9948 CD GLN B1642 113.591 134.316 138.420 1.00 89.15 A C -ATOM 9949 NE2 GLN B1642 113.625 135.413 139.163 1.00 89.15 A N -ATOM 9950 OE1 GLN B1642 112.625 133.559 138.400 1.00 89.15 A O -ATOM 9951 N VAL B1643 118.108 132.347 136.644 1.00 87.70 A N -ATOM 9952 CA VAL B1643 119.391 132.985 136.900 1.00 87.70 A C -ATOM 9953 C VAL B1643 120.487 132.212 136.187 1.00 87.70 A C -ATOM 9954 O VAL B1643 120.595 130.986 136.338 1.00 87.70 A O -ATOM 9955 CB VAL B1643 119.682 133.072 138.406 1.00 87.70 A C -ATOM 9956 CG1 VAL B1643 121.072 133.621 138.641 1.00 87.70 A C -ATOM 9957 CG2 VAL B1643 118.650 133.947 139.076 1.00 87.70 A C -ATOM 9958 N VAL B1644 121.306 132.925 135.420 1.00 88.87 A N -ATOM 9959 CA VAL B1644 122.469 132.319 134.785 1.00 88.87 A C -ATOM 9960 C VAL B1644 123.705 133.115 135.172 1.00 88.87 A C -ATOM 9961 O VAL B1644 123.684 134.349 135.179 1.00 88.87 A O -ATOM 9962 CB VAL B1644 122.336 132.228 133.258 1.00 88.87 A C -ATOM 9963 CG1 VAL B1644 121.102 131.443 132.894 1.00 88.87 A C -ATOM 9964 CG2 VAL B1644 122.287 133.592 132.637 1.00 88.87 A C -ATOM 9965 N VAL B1645 124.760 132.400 135.526 1.00 91.00 A N -ATOM 9966 CA VAL B1645 126.036 132.979 135.911 1.00 91.00 A C -ATOM 9967 C VAL B1645 127.026 132.718 134.793 1.00 91.00 A C -ATOM 9968 O VAL B1645 127.378 131.568 134.525 1.00 91.00 A O -ATOM 9969 CB VAL B1645 126.539 132.373 137.224 1.00 91.00 A C -ATOM 9970 CG1 VAL B1645 127.893 132.928 137.556 1.00 91.00 A C -ATOM 9971 CG2 VAL B1645 125.556 132.657 138.331 1.00 91.00 A C -ATOM 9972 N ALA B1646 127.502 133.771 134.154 1.00 90.36 A N -ATOM 9973 CA ALA B1646 128.397 133.639 133.017 1.00 90.36 A C -ATOM 9974 C ALA B1646 129.763 134.218 133.341 1.00 90.36 A C -ATOM 9975 O ALA B1646 129.879 135.205 134.076 1.00 90.36 A O -ATOM 9976 CB ALA B1646 127.824 134.339 131.786 1.00 90.36 A C -ATOM 9977 N SER B1647 130.797 133.586 132.797 1.00 93.21 A N -ATOM 9978 CA SER B1647 132.125 134.181 132.854 1.00 93.21 A C -ATOM 9979 C SER B1647 132.161 135.448 132.012 1.00 93.21 A C -ATOM 9980 O SER B1647 131.513 135.536 130.967 1.00 93.21 A O -ATOM 9981 CB SER B1647 133.176 133.196 132.357 1.00 93.21 A C -ATOM 9982 OG SER B1647 134.434 133.834 132.244 1.00 93.21 A O -ATOM 9983 N ARG B1648 132.925 136.438 132.472 1.00 95.36 A N -ATOM 9984 CA ARG B1648 132.924 137.733 131.800 1.00 95.36 A C -ATOM 9985 C ARG B1648 133.533 137.638 130.408 1.00 95.36 A C -ATOM 9986 O ARG B1648 133.073 138.305 129.476 1.00 95.36 A O -ATOM 9987 CB ARG B1648 133.662 138.764 132.644 1.00 95.36 A C -ATOM 9988 CG ARG B1648 135.090 138.407 132.957 1.00 95.36 A C -ATOM 9989 CD ARG B1648 136.041 139.161 132.063 1.00 95.36 A C -ATOM 9990 NE ARG B1648 137.419 138.765 132.302 1.00 95.36 A N -ATOM 9991 CZ ARG B1648 138.461 139.284 131.673 1.00 95.36 A C -ATOM 9992 NH1 ARG B1648 138.316 140.237 130.768 1.00 95.36 A N1+ -ATOM 9993 NH2 ARG B1648 139.679 138.834 131.956 1.00 95.36 A N -ATOM 9994 N SER B1649 134.565 136.810 130.243 1.00 99.16 A N -ATOM 9995 CA SER B1649 135.168 136.633 128.932 1.00 99.16 A C -ATOM 9996 C SER B1649 134.196 136.042 127.921 1.00 99.16 A C -ATOM 9997 O SER B1649 134.522 135.986 126.732 1.00 99.16 A O -ATOM 9998 CB SER B1649 136.406 135.745 129.044 1.00 99.16 A C -ATOM 9999 OG SER B1649 136.137 134.605 129.841 1.00 99.16 A O -ATOM 10000 N LEU B1650 133.030 135.595 128.366 1.00 96.53 A N -ATOM 10001 CA LEU B1650 131.983 135.077 127.504 1.00 96.53 A C -ATOM 10002 C LEU B1650 130.904 136.117 127.220 1.00 96.53 A C -ATOM 10003 O LEU B1650 129.909 135.803 126.562 1.00 96.53 A O -ATOM 10004 CB LEU B1650 131.377 133.827 128.147 1.00 96.53 A C -ATOM 10005 CG LEU B1650 130.277 132.996 127.493 1.00 96.53 A C -ATOM 10006 CD1 LEU B1650 130.670 132.618 126.088 1.00 96.53 A C -ATOM 10007 CD2 LEU B1650 130.018 131.760 128.327 1.00 96.53 A C -ATOM 10008 N CYS B1651 131.086 137.354 127.686 1.00 94.89 A N -ATOM 10009 CA CYS B1651 130.031 138.353 127.545 1.00 94.89 A C -ATOM 10010 C CYS B1651 129.738 138.649 126.082 1.00 94.89 A C -ATOM 10011 O CYS B1651 128.575 138.804 125.695 1.00 94.89 A O -ATOM 10012 CB CYS B1651 130.415 139.635 128.273 1.00 94.89 A C -ATOM 10013 SG CYS B1651 131.701 140.573 127.445 1.00 94.89 A S -ATOM 10014 N TRP B1652 130.778 138.749 125.257 1.00 95.56 A N -ATOM 10015 CA TRP B1652 130.566 139.050 123.846 1.00 95.56 A C -ATOM 10016 C TRP B1652 129.798 137.936 123.148 1.00 95.56 A C -ATOM 10017 O TRP B1652 128.905 138.202 122.337 1.00 95.56 A O -ATOM 10018 CB TRP B1652 131.903 139.292 123.160 1.00 95.56 A C -ATOM 10019 CG TRP B1652 132.604 140.503 123.659 1.00 95.56 A C -ATOM 10020 CD1 TRP B1652 133.628 140.550 124.554 1.00 95.56 A C -ATOM 10021 CD2 TRP B1652 132.327 141.853 123.292 1.00 95.56 A C -ATOM 10022 CE2 TRP B1652 133.226 142.670 123.998 1.00 95.56 A C -ATOM 10023 CE3 TRP B1652 131.407 142.452 122.430 1.00 95.56 A C -ATOM 10024 NE1 TRP B1652 134.012 141.850 124.763 1.00 95.56 A N -ATOM 10025 CZ2 TRP B1652 133.232 144.050 123.870 1.00 95.56 A C -ATOM 10026 CZ3 TRP B1652 131.414 143.818 122.304 1.00 95.56 A C -ATOM 10027 CH2 TRP B1652 132.320 144.605 123.020 1.00 95.56 A C -ATOM 10028 N GLY B1653 130.124 136.685 123.454 1.00103.18 A N -ATOM 10029 CA GLY B1653 129.505 135.559 122.787 1.00103.18 A C -ATOM 10030 C GLY B1653 128.235 135.064 123.443 1.00103.18 A C -ATOM 10031 O GLY B1653 128.174 133.921 123.900 1.00103.18 A O -ATOM 10032 N MET B1654 127.214 135.910 123.496 1.00105.74 A N -ATOM 10033 CA MET B1654 125.923 135.527 124.046 1.00105.74 A C -ATOM 10034 C MET B1654 124.816 136.125 123.196 1.00105.74 A C -ATOM 10035 O MET B1654 124.944 137.242 122.690 1.00105.74 A O -ATOM 10036 CB MET B1654 125.764 135.991 125.495 1.00105.74 A C -ATOM 10037 CG MET B1654 126.666 135.272 126.472 1.00105.74 A C -ATOM 10038 SD MET B1654 126.274 135.691 128.176 1.00105.74 A S -ATOM 10039 CE MET B1654 124.543 135.245 128.233 1.00105.74 A C -ATOM 10040 N ASN B1655 123.727 135.377 123.044 1.00104.62 A N -ATOM 10041 CA ASN B1655 122.564 135.834 122.294 1.00104.62 A C -ATOM 10042 C ASN B1655 121.312 135.831 123.158 1.00104.62 A C -ATOM 10043 O ASN B1655 120.206 135.627 122.657 1.00104.62 A O -ATOM 10044 CB ASN B1655 122.347 134.984 121.046 1.00104.62 A C -ATOM 10045 CG ASN B1655 123.229 135.410 119.892 1.00104.62 A C -ATOM 10046 ND2 ASN B1655 123.335 136.717 119.676 1.00104.62 A N -ATOM 10047 OD1 ASN B1655 123.809 134.575 119.200 1.00104.62 A O -ATOM 10048 N VAL B1656 121.468 136.051 124.457 1.00 97.56 A N -ATOM 10049 CA VAL B1656 120.355 136.027 125.396 1.00 97.56 A C -ATOM 10050 C VAL B1656 120.363 137.310 126.210 1.00 97.56 A C -ATOM 10051 O VAL B1656 121.412 137.742 126.696 1.00 97.56 A O -ATOM 10052 CB VAL B1656 120.421 134.803 126.327 1.00 97.56 A C -ATOM 10053 CG1 VAL B1656 119.178 134.740 127.169 1.00 97.56 A C -ATOM 10054 CG2 VAL B1656 120.569 133.536 125.517 1.00 97.56 A C -ATOM 10055 N ALA B1657 119.189 137.912 126.363 1.00 92.54 A N -ATOM 10056 CA ALA B1657 119.020 139.135 127.130 1.00 92.54 A C -ATOM 10057 C ALA B1657 118.117 138.881 128.328 1.00 92.54 A C -ATOM 10058 O ALA B1657 117.225 138.031 128.283 1.00 92.54 A O -ATOM 10059 CB ALA B1657 118.429 140.247 126.264 1.00 92.54 A C -ATOM 10060 N ALA B1658 118.348 139.630 129.401 1.00 89.24 A N -ATOM 10061 CA ALA B1658 117.617 139.435 130.640 1.00 89.24 A C -ATOM 10062 C ALA B1658 117.117 140.764 131.183 1.00 89.24 A C -ATOM 10063 O ALA B1658 117.519 141.838 130.736 1.00 89.24 A O -ATOM 10064 CB ALA B1658 118.477 138.750 131.701 1.00 89.24 A C -ATOM 10065 N HIS B1659 116.225 140.668 132.165 1.00 88.45 A N -ATOM 10066 CA HIS B1659 115.660 141.853 132.793 1.00 88.45 A C -ATOM 10067 C HIS B1659 116.621 142.501 133.777 1.00 88.45 A C -ATOM 10068 O HIS B1659 116.537 143.709 134.008 1.00 88.45 A O -ATOM 10069 CB HIS B1659 114.361 141.490 133.501 1.00 88.45 A C -ATOM 10070 CG HIS B1659 113.758 142.614 134.278 1.00 88.45 A C -ATOM 10071 CD2 HIS B1659 112.929 143.614 133.903 1.00 88.45 A C -ATOM 10072 ND1 HIS B1659 113.983 142.787 135.625 1.00 88.45 A N -ATOM 10073 CE1 HIS B1659 113.320 143.849 136.046 1.00 88.45 A C -ATOM 10074 NE2 HIS B1659 112.673 144.369 135.020 1.00 88.45 A N -ATOM 10075 N LEU B1660 117.523 141.732 134.374 1.00 82.64 A N -ATOM 10076 CA LEU B1660 118.478 142.261 135.337 1.00 82.64 A C -ATOM 10077 C LEU B1660 119.863 141.725 135.022 1.00 82.64 A C -ATOM 10078 O LEU B1660 120.028 140.527 134.763 1.00 82.64 A O -ATOM 10079 CB LEU B1660 118.084 141.886 136.764 1.00 82.64 A C -ATOM 10080 CG LEU B1660 119.143 142.093 137.841 1.00 82.64 A C -ATOM 10081 CD1 LEU B1660 119.430 143.554 137.991 1.00 82.64 A C -ATOM 10082 CD2 LEU B1660 118.672 141.530 139.154 1.00 82.64 A C -ATOM 10083 N VAL B1661 120.852 142.609 135.048 1.00 81.74 A N -ATOM 10084 CA VAL B1661 122.237 142.234 134.799 1.00 81.74 A C -ATOM 10085 C VAL B1661 123.086 142.695 135.967 1.00 81.74 A C -ATOM 10086 O VAL B1661 123.048 143.872 136.339 1.00 81.74 A O -ATOM 10087 CB VAL B1661 122.761 142.830 133.485 1.00 81.74 A C -ATOM 10088 CG1 VAL B1661 124.254 142.660 133.405 1.00 81.74 A C -ATOM 10089 CG2 VAL B1661 122.101 142.153 132.317 1.00 81.74 A C -ATOM 10090 N ILE B1662 123.870 141.784 136.525 1.00 84.18 A N -ATOM 10091 CA ILE B1662 124.710 142.062 137.679 1.00 84.18 A C -ATOM 10092 C ILE B1662 126.165 141.890 137.282 1.00 84.18 A C -ATOM 10093 O ILE B1662 126.532 140.895 136.647 1.00 84.18 A O -ATOM 10094 CB ILE B1662 124.354 141.144 138.860 1.00 84.18 A C -ATOM 10095 CG1 ILE B1662 122.909 141.367 139.280 1.00 84.18 A C -ATOM 10096 CG2 ILE B1662 125.276 141.409 140.022 1.00 84.18 A C -ATOM 10097 CD1 ILE B1662 122.486 140.490 140.415 1.00 84.18 A C -ATOM 10098 N ILE B1663 126.988 142.867 137.636 1.00 89.33 A N -ATOM 10099 CA ILE B1663 128.422 142.823 137.389 1.00 89.33 A C -ATOM 10100 C ILE B1663 129.095 142.549 138.722 1.00 89.33 A C -ATOM 10101 O ILE B1663 128.913 143.304 139.683 1.00 89.33 A O -ATOM 10102 CB ILE B1663 128.935 144.124 136.766 1.00 89.33 A C -ATOM 10103 CG1 ILE B1663 128.027 144.564 135.625 1.00 89.33 A C -ATOM 10104 CG2 ILE B1663 130.341 143.929 136.255 1.00 89.33 A C -ATOM 10105 CD1 ILE B1663 128.087 143.669 134.439 1.00 89.33 A C -ATOM 10106 N MET B1664 129.901 141.484 138.771 1.00 98.44 A N -ATOM 10107 CA MET B1664 130.310 140.915 140.051 1.00 98.44 A C -ATOM 10108 C MET B1664 131.474 141.673 140.671 1.00 98.44 A C -ATOM 10109 O MET B1664 131.401 142.067 141.838 1.00 98.44 A O -ATOM 10110 CB MET B1664 130.669 139.444 139.871 1.00 98.44 A C -ATOM 10111 CG MET B1664 130.980 138.713 141.161 1.00 98.44 A C -ATOM 10112 SD MET B1664 129.507 138.357 142.127 1.00 98.44 A S -ATOM 10113 CE MET B1664 130.181 137.227 143.339 1.00 98.44 A C -ATOM 10114 N ASP B1665 132.566 141.862 139.937 1.00101.48 A N -ATOM 10115 CA ASP B1665 133.730 142.463 140.579 1.00101.48 A C -ATOM 10116 C ASP B1665 134.432 143.546 139.775 1.00101.48 A C -ATOM 10117 O ASP B1665 135.219 144.290 140.362 1.00101.48 A O -ATOM 10118 CB ASP B1665 134.744 141.374 140.932 1.00101.48 A C -ATOM 10119 CG ASP B1665 135.753 141.833 141.959 1.00101.48 A C -ATOM 10120 OD1 ASP B1665 135.444 142.783 142.710 1.00101.48 A O -ATOM 10121 OD2 ASP B1665 136.849 141.245 142.025 1.00101.48 A O1- -ATOM 10122 N THR B1666 134.190 143.673 138.474 1.00 99.18 A N -ATOM 10123 CA THR B1666 134.850 144.679 137.642 1.00 99.18 A C -ATOM 10124 C THR B1666 136.371 144.672 137.764 1.00 99.18 A C -ATOM 10125 O THR B1666 137.004 145.717 137.607 1.00 99.18 A O -ATOM 10126 CB THR B1666 134.332 146.076 137.973 1.00 99.18 A C -ATOM 10127 CG2 THR B1666 132.831 146.121 137.841 1.00 99.18 A C -ATOM 10128 OG1 THR B1666 134.698 146.412 139.315 1.00 99.18 A O -ATOM 10129 N GLN B1667 136.963 143.508 138.029 1.00 98.02 A N -ATOM 10130 CA GLN B1667 138.409 143.355 138.098 1.00 98.02 A C -ATOM 10131 C GLN B1667 138.765 141.917 137.766 1.00 98.02 A C -ATOM 10132 O GLN B1667 137.951 141.010 137.945 1.00 98.02 A O -ATOM 10133 CB GLN B1667 138.966 143.703 139.481 1.00 98.02 A C -ATOM 10134 CG GLN B1667 139.157 145.176 139.740 1.00 98.02 A C -ATOM 10135 CD GLN B1667 139.829 145.443 141.065 1.00 98.02 A C -ATOM 10136 NE2 GLN B1667 139.044 145.843 142.055 1.00 98.02 A N -ATOM 10137 OE1 GLN B1667 141.040 145.288 141.201 1.00 98.02 A O -ATOM 10138 N TYR B1668 139.989 141.711 137.287 1.00 99.24 A N -ATOM 10139 CA TYR B1668 140.467 140.362 137.034 1.00 99.24 A C -ATOM 10140 C TYR B1668 141.974 140.310 137.224 1.00 99.24 A C -ATOM 10141 O TYR B1668 142.672 141.324 137.134 1.00 99.24 A O -ATOM 10142 CB TYR B1668 140.077 139.866 135.636 1.00 99.24 A C -ATOM 10143 CG TYR B1668 140.795 140.527 134.486 1.00 99.24 A C -ATOM 10144 CD1 TYR B1668 140.282 141.664 133.888 1.00 99.24 A C -ATOM 10145 CD2 TYR B1668 141.970 139.997 133.981 1.00 99.24 A C -ATOM 10146 CE1 TYR B1668 140.926 142.264 132.833 1.00 99.24 A C -ATOM 10147 CE2 TYR B1668 142.621 140.591 132.928 1.00 99.24 A C -ATOM 10148 CZ TYR B1668 142.094 141.722 132.357 1.00 99.24 A C -ATOM 10149 OH TYR B1668 142.741 142.319 131.306 1.00 99.24 A O -ATOM 10150 N TYR B1669 142.465 139.103 137.482 1.00106.44 A N -ATOM 10151 CA TYR B1669 143.870 138.888 137.795 1.00106.44 A C -ATOM 10152 C TYR B1669 144.681 138.763 136.515 1.00106.44 A C -ATOM 10153 O TYR B1669 144.271 138.074 135.579 1.00106.44 A O -ATOM 10154 CB TYR B1669 144.022 137.628 138.641 1.00106.44 A C -ATOM 10155 CG TYR B1669 145.384 137.437 139.261 1.00106.44 A C -ATOM 10156 CD1 TYR B1669 146.416 136.852 138.550 1.00106.44 A C -ATOM 10157 CD2 TYR B1669 145.625 137.817 140.570 1.00106.44 A C -ATOM 10158 CE1 TYR B1669 147.654 136.665 139.119 1.00106.44 A C -ATOM 10159 CE2 TYR B1669 146.858 137.634 141.149 1.00106.44 A C -ATOM 10160 CZ TYR B1669 147.869 137.057 140.420 1.00106.44 A C -ATOM 10161 OH TYR B1669 149.102 136.872 140.994 1.00106.44 A O -ATOM 10162 N ASN B1670 145.835 139.418 136.475 1.00106.34 A N -ATOM 10163 CA ASN B1670 146.756 139.345 135.353 1.00106.34 A C -ATOM 10164 C ASN B1670 148.070 138.769 135.860 1.00106.34 A C -ATOM 10165 O ASN B1670 148.719 139.363 136.730 1.00106.34 A O -ATOM 10166 CB ASN B1670 146.960 140.728 134.738 1.00106.34 A C -ATOM 10167 CG ASN B1670 147.821 140.690 133.499 1.00106.34 A C -ATOM 10168 ND2 ASN B1670 148.089 141.857 132.936 1.00106.34 A N -ATOM 10169 OD1 ASN B1670 148.234 139.625 133.043 1.00106.34 A O -ATOM 10170 N GLY B1671 148.449 137.608 135.328 1.00107.63 A N -ATOM 10171 CA GLY B1671 149.646 136.942 135.809 1.00107.63 A C -ATOM 10172 C GLY B1671 150.926 137.554 135.269 1.00107.63 A C -ATOM 10173 O GLY B1671 151.948 137.581 135.957 1.00107.63 A O -ATOM 10174 N LYS B1672 150.889 138.041 134.030 1.00111.13 A N -ATOM 10175 CA LYS B1672 152.084 138.639 133.443 1.00111.13 A C -ATOM 10176 C LYS B1672 152.520 139.867 134.232 1.00111.13 A C -ATOM 10177 O LYS B1672 153.706 140.030 134.538 1.00111.13 A O -ATOM 10178 CB LYS B1672 151.823 138.995 131.981 1.00111.13 A C -ATOM 10179 CG LYS B1672 152.987 139.671 131.284 1.00111.13 A C -ATOM 10180 CD LYS B1672 154.202 138.768 131.262 1.00111.13 A C -ATOM 10181 CE LYS B1672 155.333 139.365 130.443 1.00111.13 A C -ATOM 10182 NZ LYS B1672 156.494 138.435 130.345 1.00111.13 A N1+ -ATOM 10183 N ILE B1673 151.569 140.738 134.582 1.00106.18 A N -ATOM 10184 CA ILE B1673 151.843 141.881 135.443 1.00106.18 A C -ATOM 10185 C ILE B1673 151.711 141.520 136.917 1.00106.18 A C -ATOM 10186 O ILE B1673 152.058 142.338 137.783 1.00106.18 A O -ATOM 10187 CB ILE B1673 150.908 143.044 135.057 1.00106.18 A C -ATOM 10188 CG1 ILE B1673 150.938 143.257 133.545 1.00106.18 A C -ATOM 10189 CG2 ILE B1673 151.318 144.339 135.725 1.00106.18 A C -ATOM 10190 CD1 ILE B1673 152.296 143.676 133.017 1.00106.18 A C -ATOM 10191 N HIS B1674 151.241 140.310 137.224 1.00103.46 A N -ATOM 10192 CA HIS B1674 151.004 139.840 138.593 1.00103.46 A C -ATOM 10193 C HIS B1674 150.248 140.881 139.420 1.00103.46 A C -ATOM 10194 O HIS B1674 150.653 141.255 140.519 1.00103.46 A O -ATOM 10195 CB HIS B1674 152.310 139.400 139.271 1.00103.46 A C -ATOM 10196 CG HIS B1674 153.214 140.519 139.690 1.00103.46 A C -ATOM 10197 CD2 HIS B1674 154.320 141.041 139.109 1.00103.46 A C -ATOM 10198 ND1 HIS B1674 153.033 141.220 140.862 1.00103.46 A N -ATOM 10199 CE1 HIS B1674 153.979 142.132 140.980 1.00103.46 A C -ATOM 10200 NE2 HIS B1674 154.772 142.048 139.928 1.00103.46 A N -ATOM 10201 N ALA B1675 149.117 141.338 138.889 1.00103.56 A N -ATOM 10202 CA ALA B1675 148.328 142.352 139.571 1.00103.56 A C -ATOM 10203 C ALA B1675 146.889 142.294 139.086 1.00103.56 A C -ATOM 10204 O ALA B1675 146.585 141.692 138.057 1.00103.56 A O -ATOM 10205 CB ALA B1675 148.903 143.753 139.347 1.00103.56 A C -ATOM 10206 N TYR B1676 145.999 142.935 139.832 1.00101.56 A N -ATOM 10207 CA TYR B1676 144.593 142.995 139.457 1.00101.56 A C -ATOM 10208 C TYR B1676 144.335 144.235 138.614 1.00101.56 A C -ATOM 10209 O TYR B1676 144.759 145.335 138.977 1.00101.56 A O -ATOM 10210 CB TYR B1676 143.706 143.005 140.696 1.00101.56 A C -ATOM 10211 CG TYR B1676 143.475 141.640 141.288 1.00101.56 A C -ATOM 10212 CD1 TYR B1676 142.482 140.814 140.793 1.00101.56 A C -ATOM 10213 CD2 TYR B1676 144.243 141.179 142.342 1.00101.56 A C -ATOM 10214 CE1 TYR B1676 142.260 139.568 141.329 1.00101.56 A C -ATOM 10215 CE2 TYR B1676 144.029 139.932 142.887 1.00101.56 A C -ATOM 10216 CZ TYR B1676 143.036 139.132 142.375 1.00101.56 A C -ATOM 10217 OH TYR B1676 142.816 137.888 142.911 1.00101.56 A O -ATOM 10218 N VAL B1677 143.640 144.058 137.494 1.00100.11 A N -ATOM 10219 CA VAL B1677 143.344 145.162 136.589 1.00100.11 A C -ATOM 10220 C VAL B1677 141.847 145.215 136.326 1.00100.11 A C -ATOM 10221 O VAL B1677 141.147 144.201 136.392 1.00100.11 A O -ATOM 10222 CB VAL B1677 144.116 145.039 135.263 1.00100.11 A C -ATOM 10223 CG1 VAL B1677 145.600 144.990 135.525 1.00100.11 A C -ATOM 10224 CG2 VAL B1677 143.681 143.806 134.521 1.00100.11 A C -ATOM 10225 N ASP B1678 141.360 146.410 136.013 1.00 99.81 A N -ATOM 10226 CA ASP B1678 139.938 146.617 135.812 1.00 99.81 A C -ATOM 10227 C ASP B1678 139.509 146.159 134.423 1.00 99.81 A C -ATOM 10228 O ASP B1678 140.314 146.058 133.496 1.00 99.81 A O -ATOM 10229 CB ASP B1678 139.576 148.088 136.001 1.00 99.81 A C -ATOM 10230 CG ASP B1678 140.060 148.636 137.323 1.00 99.81 A C -ATOM 10231 OD1 ASP B1678 140.530 147.842 138.161 1.00 99.81 A O -ATOM 10232 OD2 ASP B1678 139.976 149.866 137.521 1.00 99.81 A O1- -ATOM 10233 N TYR B1679 138.214 145.879 134.288 1.00 95.17 A N -ATOM 10234 CA TYR B1679 137.661 145.579 132.982 1.00 95.17 A C -ATOM 10235 C TYR B1679 137.767 146.806 132.084 1.00 95.17 A C -ATOM 10236 O TYR B1679 137.679 147.941 132.557 1.00 95.17 A O -ATOM 10237 CB TYR B1679 136.194 145.181 133.080 1.00 95.17 A C -ATOM 10238 CG TYR B1679 135.896 143.903 133.815 1.00 95.17 A C -ATOM 10239 CD1 TYR B1679 136.872 142.943 134.018 1.00 95.17 A C -ATOM 10240 CD2 TYR B1679 134.622 143.654 134.291 1.00 95.17 A C -ATOM 10241 CE1 TYR B1679 136.582 141.777 134.688 1.00 95.17 A C -ATOM 10242 CE2 TYR B1679 134.326 142.498 134.957 1.00 95.17 A C -ATOM 10243 CZ TYR B1679 135.307 141.565 135.153 1.00 95.17 A C -ATOM 10244 OH TYR B1679 135.003 140.411 135.822 1.00 95.17 A O -ATOM 10245 N PRO B1680 137.962 146.608 130.785 1.00 95.29 A N -ATOM 10246 CA PRO B1680 137.881 147.737 129.856 1.00 95.29 A C -ATOM 10247 C PRO B1680 136.492 148.349 129.895 1.00 95.29 A C -ATOM 10248 O PRO B1680 135.491 147.649 130.048 1.00 95.29 A O -ATOM 10249 CB PRO B1680 138.182 147.103 128.497 1.00 95.29 A C -ATOM 10250 CG PRO B1680 138.900 145.844 128.817 1.00 95.29 A C -ATOM 10251 CD PRO B1680 138.326 145.358 130.105 1.00 95.29 A C -ATOM 10252 N ILE B1681 136.438 149.673 129.765 1.00 93.43 A N -ATOM 10253 CA ILE B1681 135.160 150.364 129.883 1.00 93.43 A C -ATOM 10254 C ILE B1681 134.211 149.924 128.777 1.00 93.43 A C -ATOM 10255 O ILE B1681 133.003 149.793 128.995 1.00 93.43 A O -ATOM 10256 CB ILE B1681 135.369 151.887 129.886 1.00 93.43 A C -ATOM 10257 CG1 ILE B1681 134.023 152.604 129.899 1.00 93.43 A C -ATOM 10258 CG2 ILE B1681 136.202 152.321 128.695 1.00 93.43 A C -ATOM 10259 CD1 ILE B1681 133.184 152.279 131.100 1.00 93.43 A C -ATOM 10260 N TYR B1682 134.742 149.674 127.582 1.00 96.79 A N -ATOM 10261 CA TYR B1682 133.896 149.177 126.505 1.00 96.79 A C -ATOM 10262 C TYR B1682 133.310 147.820 126.865 1.00 96.79 A C -ATOM 10263 O TYR B1682 132.141 147.541 126.576 1.00 96.79 A O -ATOM 10264 CB TYR B1682 134.694 149.094 125.208 1.00 96.79 A C -ATOM 10265 CG TYR B1682 135.705 150.204 125.035 1.00 96.79 A C -ATOM 10266 CD1 TYR B1682 135.307 151.494 124.711 1.00 96.79 A C -ATOM 10267 CD2 TYR B1682 137.059 149.957 125.187 1.00 96.79 A C -ATOM 10268 CE1 TYR B1682 136.233 152.504 124.549 1.00 96.79 A C -ATOM 10269 CE2 TYR B1682 137.986 150.958 125.028 1.00 96.79 A C -ATOM 10270 CZ TYR B1682 137.572 152.227 124.708 1.00 96.79 A C -ATOM 10271 OH TYR B1682 138.506 153.223 124.549 1.00 96.79 A O -ATOM 10272 N ASP B1683 134.104 146.973 127.518 1.00 96.98 A N -ATOM 10273 CA ASP B1683 133.628 145.658 127.932 1.00 96.98 A C -ATOM 10274 C ASP B1683 132.497 145.773 128.947 1.00 96.98 A C -ATOM 10275 O ASP B1683 131.457 145.115 128.811 1.00 96.98 A O -ATOM 10276 CB ASP B1683 134.801 144.867 128.506 1.00 96.98 A C -ATOM 10277 CG ASP B1683 134.488 143.409 128.707 1.00 96.98 A C -ATOM 10278 OD1 ASP B1683 133.316 143.014 128.564 1.00 96.98 A O -ATOM 10279 OD2 ASP B1683 135.430 142.650 129.009 1.00 96.98 A O1- -ATOM 10280 N VAL B1684 132.680 146.604 129.972 1.00 94.98 A N -ATOM 10281 CA VAL B1684 131.640 146.779 130.979 1.00 94.98 A C -ATOM 10282 C VAL B1684 130.378 147.343 130.346 1.00 94.98 A C -ATOM 10283 O VAL B1684 129.261 146.938 130.681 1.00 94.98 A O -ATOM 10284 CB VAL B1684 132.148 147.682 132.113 1.00 94.98 A C -ATOM 10285 CG1 VAL B1684 130.995 148.153 132.954 1.00 94.98 A C -ATOM 10286 CG2 VAL B1684 133.133 146.930 132.961 1.00 94.98 A C -ATOM 10287 N LEU B1685 130.542 148.292 129.430 1.00 92.28 A N -ATOM 10288 CA LEU B1685 129.388 148.866 128.750 1.00 92.28 A C -ATOM 10289 C LEU B1685 128.645 147.807 127.950 1.00 92.28 A C -ATOM 10290 O LEU B1685 127.408 147.766 127.952 1.00 92.28 A O -ATOM 10291 CB LEU B1685 129.847 150.008 127.852 1.00 92.28 A C -ATOM 10292 CG LEU B1685 128.780 150.827 127.142 1.00 92.28 A C -ATOM 10293 CD1 LEU B1685 127.761 151.297 128.149 1.00 92.28 A C -ATOM 10294 CD2 LEU B1685 129.428 152.005 126.440 1.00 92.28 A C -ATOM 10295 N GLN B1686 129.380 146.929 127.269 1.00 91.18 A N -ATOM 10296 CA GLN B1686 128.732 145.852 126.534 1.00 91.18 A C -ATOM 10297 C GLN B1686 127.975 144.924 127.474 1.00 91.18 A C -ATOM 10298 O GLN B1686 126.869 144.476 127.155 1.00 91.18 A O -ATOM 10299 CB GLN B1686 129.754 145.071 125.717 1.00 91.18 A C -ATOM 10300 CG GLN B1686 129.290 143.691 125.289 1.00 91.18 A C -ATOM 10301 CD GLN B1686 128.185 143.713 124.249 1.00 91.18 A C -ATOM 10302 NE2 GLN B1686 127.977 142.578 123.597 1.00 91.18 A N -ATOM 10303 OE1 GLN B1686 127.529 144.728 124.030 1.00 91.18 A O -ATOM 10304 N MET B1687 128.555 144.621 128.637 1.00 93.82 A N -ATOM 10305 CA MET B1687 127.829 143.815 129.617 1.00 93.82 A C -ATOM 10306 C MET B1687 126.530 144.497 130.019 1.00 93.82 A C -ATOM 10307 O MET B1687 125.471 143.860 130.050 1.00 93.82 A O -ATOM 10308 CB MET B1687 128.685 143.570 130.853 1.00 93.82 A C -ATOM 10309 CG MET B1687 129.879 142.692 130.624 1.00 93.82 A C -ATOM 10310 SD MET B1687 130.750 142.385 132.164 1.00 93.82 A S -ATOM 10311 CE MET B1687 132.304 141.787 131.527 1.00 93.82 A C -ATOM 10312 N VAL B1688 126.591 145.793 130.316 1.00 90.63 A N -ATOM 10313 CA VAL B1688 125.390 146.540 130.664 1.00 90.63 A C -ATOM 10314 C VAL B1688 124.369 146.501 129.541 1.00 90.63 A C -ATOM 10315 O VAL B1688 123.163 146.533 129.795 1.00 90.63 A O -ATOM 10316 CB VAL B1688 125.765 147.986 131.025 1.00 90.63 A C -ATOM 10317 CG1 VAL B1688 124.531 148.824 131.235 1.00 90.63 A C -ATOM 10318 CG2 VAL B1688 126.610 147.997 132.271 1.00 90.63 A C -ATOM 10319 N GLY B1689 124.825 146.403 128.294 1.00 92.89 A N -ATOM 10320 CA GLY B1689 123.904 146.370 127.171 1.00 92.89 A C -ATOM 10321 C GLY B1689 123.033 145.135 127.106 1.00 92.89 A C -ATOM 10322 O GLY B1689 122.065 145.117 126.338 1.00 92.89 A O -ATOM 10323 N HIS B1690 123.353 144.098 127.881 1.00 92.92 A N -ATOM 10324 CA HIS B1690 122.575 142.866 127.792 1.00 92.92 A C -ATOM 10325 C HIS B1690 121.187 143.035 128.394 1.00 92.92 A C -ATOM 10326 O HIS B1690 120.241 142.351 127.990 1.00 92.92 A O -ATOM 10327 CB HIS B1690 123.321 141.720 128.474 1.00 92.92 A C -ATOM 10328 CG HIS B1690 124.221 140.963 127.554 1.00 92.92 A C -ATOM 10329 CD2 HIS B1690 125.425 140.385 127.761 1.00 92.92 A C -ATOM 10330 ND1 HIS B1690 123.907 140.733 126.233 1.00 92.92 A N -ATOM 10331 CE1 HIS B1690 124.880 140.044 125.666 1.00 92.92 A C -ATOM 10332 NE2 HIS B1690 125.813 139.820 126.572 1.00 92.92 A N -ATOM 10333 N ALA B1691 121.039 143.937 129.360 1.00 90.23 A N -ATOM 10334 CA ALA B1691 119.753 144.133 130.024 1.00 90.23 A C -ATOM 10335 C ALA B1691 118.836 144.895 129.077 1.00 90.23 A C -ATOM 10336 O ALA B1691 118.621 146.102 129.196 1.00 90.23 A O -ATOM 10337 CB ALA B1691 119.936 144.873 131.340 1.00 90.23 A C -ATOM 10338 N ASN B1692 118.297 144.168 128.100 1.00 93.96 A N -ATOM 10339 CA ASN B1692 117.467 144.794 127.075 1.00 93.96 A C -ATOM 10340 C ASN B1692 116.462 143.763 126.576 1.00 93.96 A C -ATOM 10341 O ASN B1692 116.783 142.961 125.696 1.00 93.96 A O -ATOM 10342 CB ASN B1692 118.321 145.327 125.934 1.00 93.96 A C -ATOM 10343 CG ASN B1692 117.557 146.259 125.029 1.00 93.96 A C -ATOM 10344 ND2 ASN B1692 117.951 146.312 123.763 1.00 93.96 A N -ATOM 10345 OD1 ASN B1692 116.617 146.922 125.460 1.00 93.96 A O -ATOM 10346 N ARG B1693 115.247 143.803 127.121 1.00 97.73 A N -ATOM 10347 CA ARG B1693 114.139 142.978 126.647 1.00 97.73 A C -ATOM 10348 C ARG B1693 113.025 143.918 126.214 1.00 97.73 A C -ATOM 10349 O ARG B1693 112.186 144.323 127.032 1.00 97.73 A O -ATOM 10350 CB ARG B1693 113.659 142.011 127.722 1.00 97.73 A C -ATOM 10351 CG ARG B1693 114.735 141.096 128.253 1.00 97.73 A C -ATOM 10352 CD ARG B1693 114.135 139.795 128.737 1.00 97.73 A C -ATOM 10353 NE ARG B1693 112.956 140.022 129.561 1.00 97.73 A N -ATOM 10354 CZ ARG B1693 112.133 139.064 129.958 1.00 97.73 A C -ATOM 10355 NH1 ARG B1693 112.338 137.800 129.634 1.00 97.73 A N1+ -ATOM 10356 NH2 ARG B1693 111.074 139.384 130.695 1.00 97.73 A N -ATOM 10357 N PRO B1694 112.975 144.286 124.947 1.00102.32 A N -ATOM 10358 CA PRO B1694 112.053 145.345 124.524 1.00102.32 A C -ATOM 10359 C PRO B1694 110.610 144.889 124.417 1.00102.32 A C -ATOM 10360 O PRO B1694 109.688 145.690 124.595 1.00102.32 A O -ATOM 10361 CB PRO B1694 112.609 145.752 123.157 1.00102.32 A C -ATOM 10362 CG PRO B1694 113.232 144.505 122.640 1.00102.32 A C -ATOM 10363 CD PRO B1694 113.800 143.790 123.834 1.00102.32 A C -ATOM 10364 N LEU B1695 110.398 143.608 124.117 1.00106.17 A N -ATOM 10365 CA LEU B1695 109.045 143.144 123.837 1.00106.17 A C -ATOM 10366 C LEU B1695 108.170 143.173 125.082 1.00106.17 A C -ATOM 10367 O LEU B1695 107.024 143.632 125.026 1.00106.17 A O -ATOM 10368 CB LEU B1695 109.083 141.740 123.240 1.00106.17 A C -ATOM 10369 CG LEU B1695 109.711 141.651 121.852 1.00106.17 A C -ATOM 10370 CD1 LEU B1695 109.488 140.274 121.252 1.00106.17 A C -ATOM 10371 CD2 LEU B1695 109.144 142.735 120.953 1.00106.17 A C -ATOM 10372 N GLN B1696 108.685 142.698 126.215 1.00104.87 A N -ATOM 10373 CA GLN B1696 107.875 142.572 127.419 1.00104.87 A C -ATOM 10374 C GLN B1696 108.296 143.514 128.536 1.00104.87 A C -ATOM 10375 O GLN B1696 107.444 144.185 129.127 1.00104.87 A O -ATOM 10376 CB GLN B1696 107.897 141.122 127.926 1.00104.87 A C -ATOM 10377 CG GLN B1696 109.277 140.514 128.078 1.00104.87 A C -ATOM 10378 CD GLN B1696 109.689 139.712 126.869 1.00104.87 A C -ATOM 10379 NE2 GLN B1696 110.731 138.907 127.021 1.00104.87 A N -ATOM 10380 OE1 GLN B1696 109.074 139.808 125.810 1.00104.87 A O -ATOM 10381 N ASP B1697 109.585 143.587 128.850 1.00102.70 A N -ATOM 10382 CA ASP B1697 110.024 144.388 129.983 1.00102.70 A C -ATOM 10383 C ASP B1697 109.922 145.872 129.663 1.00102.70 A C -ATOM 10384 O ASP B1697 110.381 146.325 128.611 1.00102.70 A O -ATOM 10385 CB ASP B1697 111.455 144.024 130.366 1.00102.70 A C -ATOM 10386 CG ASP B1697 111.560 142.637 130.958 1.00102.70 A C -ATOM 10387 OD1 ASP B1697 110.569 142.174 131.558 1.00102.70 A O -ATOM 10388 OD2 ASP B1697 112.630 142.009 130.826 1.00102.70 A O1- -ATOM 10389 N ASP B1698 109.316 146.631 130.577 1.00106.18 A N -ATOM 10390 CA ASP B1698 109.206 148.072 130.396 1.00106.18 A C -ATOM 10391 C ASP B1698 110.522 148.789 130.647 1.00106.18 A C -ATOM 10392 O ASP B1698 110.716 149.895 130.135 1.00106.18 A O -ATOM 10393 CB ASP B1698 108.124 148.637 131.315 1.00106.18 A C -ATOM 10394 CG ASP B1698 106.750 148.086 131.002 1.00106.18 A C -ATOM 10395 OD1 ASP B1698 106.602 147.417 129.958 1.00106.18 A O -ATOM 10396 OD2 ASP B1698 105.819 148.315 131.800 1.00106.18 A O1- -ATOM 10397 N GLU B1699 111.421 148.197 131.430 1.00 98.86 A N -ATOM 10398 CA GLU B1699 112.723 148.795 131.677 1.00 98.86 A C -ATOM 10399 C GLU B1699 113.712 147.694 132.018 1.00 98.86 A C -ATOM 10400 O GLU B1699 113.329 146.580 132.379 1.00 98.86 A O -ATOM 10401 CB GLU B1699 112.669 149.828 132.804 1.00 98.86 A C -ATOM 10402 CG GLU B1699 112.612 149.226 134.191 1.00 98.86 A C -ATOM 10403 CD GLU B1699 111.225 148.758 134.576 1.00 98.86 A C -ATOM 10404 OE1 GLU B1699 110.358 148.637 133.686 1.00 98.86 A O -ATOM 10405 OE2 GLU B1699 110.998 148.518 135.780 1.00 98.86 A O1- -ATOM 10406 N GLY B1700 114.989 148.014 131.894 1.00 89.88 A N -ATOM 10407 CA GLY B1700 116.058 147.091 132.237 1.00 89.88 A C -ATOM 10408 C GLY B1700 116.868 147.648 133.389 1.00 89.88 A C -ATOM 10409 O GLY B1700 117.040 148.860 133.499 1.00 89.88 A O -ATOM 10410 N ARG B1701 117.352 146.760 134.248 1.00 87.52 A N -ATOM 10411 CA ARG B1701 118.083 147.156 135.441 1.00 87.52 A C -ATOM 10412 C ARG B1701 119.449 146.492 135.466 1.00 87.52 A C -ATOM 10413 O ARG B1701 119.582 145.297 135.174 1.00 87.52 A O -ATOM 10414 CB ARG B1701 117.306 146.795 136.702 1.00 87.52 A C -ATOM 10415 CG ARG B1701 115.942 147.442 136.771 1.00 87.52 A C -ATOM 10416 CD ARG B1701 115.167 146.985 137.984 1.00 87.52 A C -ATOM 10417 NE ARG B1701 113.819 147.536 137.990 1.00 87.52 A N -ATOM 10418 CZ ARG B1701 112.880 147.204 138.864 1.00 87.52 A C -ATOM 10419 NH1 ARG B1701 113.110 146.327 139.825 1.00 87.52 A N1+ -ATOM 10420 NH2 ARG B1701 111.679 147.763 138.768 1.00 87.52 A N -ATOM 10421 N CYS B1702 120.464 147.272 135.821 1.00 88.38 A N -ATOM 10422 CA CYS B1702 121.826 146.770 135.914 1.00 88.38 A C -ATOM 10423 C CYS B1702 122.417 147.189 137.246 1.00 88.38 A C -ATOM 10424 O CYS B1702 122.449 148.382 137.567 1.00 88.38 A O -ATOM 10425 CB CYS B1702 122.689 147.283 134.764 1.00 88.38 A C -ATOM 10426 SG CYS B1702 124.391 146.702 134.825 1.00 88.38 A S -ATOM 10427 N VAL B1703 122.891 146.215 138.006 1.00 87.36 A N -ATOM 10428 CA VAL B1703 123.562 146.454 139.274 1.00 87.36 A C -ATOM 10429 C VAL B1703 125.036 146.148 139.071 1.00 87.36 A C -ATOM 10430 O VAL B1703 125.415 144.999 138.836 1.00 87.36 A O -ATOM 10431 CB VAL B1703 122.970 145.595 140.394 1.00 87.36 A C -ATOM 10432 CG1 VAL B1703 123.765 145.786 141.664 1.00 87.36 A C -ATOM 10433 CG2 VAL B1703 121.523 145.956 140.609 1.00 87.36 A C -ATOM 10434 N ILE B1704 125.874 147.164 139.171 1.00 92.33 A N -ATOM 10435 CA ILE B1704 127.310 147.005 139.020 1.00 92.33 A C -ATOM 10436 C ILE B1704 127.913 147.072 140.410 1.00 92.33 A C -ATOM 10437 O ILE B1704 127.858 148.116 141.065 1.00 92.33 A O -ATOM 10438 CB ILE B1704 127.902 148.080 138.105 1.00 92.33 A C -ATOM 10439 CG1 ILE B1704 127.341 147.937 136.693 1.00 92.33 A C -ATOM 10440 CG2 ILE B1704 129.410 147.993 138.107 1.00 92.33 A C -ATOM 10441 CD1 ILE B1704 128.116 148.697 135.652 1.00 92.33 A C -ATOM 10442 N MET B1705 128.489 145.972 140.889 1.00 97.74 A N -ATOM 10443 CA MET B1705 129.074 145.946 142.221 1.00 97.74 A C -ATOM 10444 C MET B1705 130.588 145.944 142.085 1.00 97.74 A C -ATOM 10445 O MET B1705 131.155 145.050 141.451 1.00 97.74 A O -ATOM 10446 CB MET B1705 128.582 144.733 143.000 1.00 97.74 A C -ATOM 10447 CG MET B1705 127.076 144.605 143.003 1.00 97.74 A C -ATOM 10448 SD MET B1705 126.467 143.575 144.341 1.00 97.74 A S -ATOM 10449 CE MET B1705 127.440 142.106 144.069 1.00 97.74 A C -ATOM 10450 N CYS B1706 131.239 146.939 142.679 1.00103.24 A N -ATOM 10451 CA CYS B1706 132.657 147.169 142.451 1.00103.24 A C -ATOM 10452 C CYS B1706 133.329 147.607 143.740 1.00103.24 A C -ATOM 10453 O CYS B1706 132.675 147.926 144.736 1.00103.24 A O -ATOM 10454 CB CYS B1706 132.882 148.228 141.371 1.00103.24 A C -ATOM 10455 SG CYS B1706 132.356 149.881 141.854 1.00103.24 A S -ATOM 10456 N GLN B1707 134.657 147.612 143.710 1.00104.22 A N -ATOM 10457 CA GLN B1707 135.424 148.160 144.815 1.00104.22 A C -ATOM 10458 C GLN B1707 135.140 149.650 144.946 1.00104.22 A C -ATOM 10459 O GLN B1707 134.900 150.340 143.952 1.00104.22 A O -ATOM 10460 CB GLN B1707 136.913 147.912 144.593 1.00104.22 A C -ATOM 10461 CG GLN B1707 137.816 148.490 145.654 1.00104.22 A C -ATOM 10462 CD GLN B1707 139.261 148.105 145.438 1.00104.22 A C -ATOM 10463 NE2 GLN B1707 140.161 148.722 146.193 1.00104.22 A N -ATOM 10464 OE1 GLN B1707 139.566 147.261 144.598 1.00104.22 A O -ATOM 10465 N GLY B1708 135.147 150.143 146.182 1.00107.46 A N -ATOM 10466 CA GLY B1708 134.767 151.525 146.420 1.00107.46 A C -ATOM 10467 C GLY B1708 135.646 152.532 145.708 1.00107.46 A C -ATOM 10468 O GLY B1708 135.232 153.670 145.479 1.00107.46 A O -ATOM 10469 N SER B1709 136.871 152.139 145.357 1.00108.67 A N -ATOM 10470 CA SER B1709 137.786 153.079 144.721 1.00108.67 A C -ATOM 10471 C SER B1709 137.319 153.455 143.317 1.00108.67 A C -ATOM 10472 O SER B1709 137.440 154.615 142.909 1.00108.67 A O -ATOM 10473 CB SER B1709 139.194 152.491 144.683 1.00108.67 A C -ATOM 10474 OG SER B1709 139.241 151.345 143.858 1.00108.67 A O -ATOM 10475 N LYS B1710 136.786 152.494 142.564 1.00105.35 A N -ATOM 10476 CA LYS B1710 136.364 152.714 141.185 1.00105.35 A C -ATOM 10477 C LYS B1710 134.933 153.236 141.073 1.00105.35 A C -ATOM 10478 O LYS B1710 134.448 153.473 139.952 1.00105.35 A O -ATOM 10479 CB LYS B1710 136.494 151.413 140.389 1.00105.35 A C -ATOM 10480 CG LYS B1710 137.549 150.452 140.921 1.00105.35 A C -ATOM 10481 CD LYS B1710 138.946 150.824 140.457 1.00105.35 A C -ATOM 10482 CE LYS B1710 139.960 149.753 140.835 1.00105.35 A C -ATOM 10483 NZ LYS B1710 141.296 149.988 140.218 1.00105.35 A N1+ -ATOM 10484 N LYS B1711 134.256 153.409 142.209 1.00104.05 A N -ATOM 10485 CA LYS B1711 132.831 153.714 142.200 1.00104.05 A C -ATOM 10486 C LYS B1711 132.548 155.044 141.515 1.00104.05 A C -ATOM 10487 O LYS B1711 131.598 155.157 140.735 1.00104.05 A O -ATOM 10488 CB LYS B1711 132.301 153.718 143.632 1.00104.05 A C -ATOM 10489 CG LYS B1711 130.865 154.171 143.767 1.00104.05 A C -ATOM 10490 CD LYS B1711 130.406 154.123 145.212 1.00104.05 A C -ATOM 10491 CE LYS B1711 128.973 154.603 145.337 1.00104.05 A C -ATOM 10492 NZ LYS B1711 128.453 154.452 146.722 1.00104.05 A N1+ -ATOM 10493 N ASP B1712 133.357 156.064 141.796 1.00108.68 A N -ATOM 10494 CA ASP B1712 133.115 157.377 141.203 1.00108.68 A C -ATOM 10495 C ASP B1712 133.400 157.375 139.706 1.00108.68 A C -ATOM 10496 O ASP B1712 132.678 158.012 138.926 1.00108.68 A O -ATOM 10497 CB ASP B1712 133.968 158.426 141.908 1.00108.68 A C -ATOM 10498 CG ASP B1712 135.401 157.981 142.081 1.00108.68 A C -ATOM 10499 OD1 ASP B1712 135.684 156.793 141.818 1.00108.68 A O -ATOM 10500 OD2 ASP B1712 136.243 158.814 142.472 1.00108.68 A O1- -ATOM 10501 N PHE B1713 134.457 156.676 139.291 1.00103.69 A N -ATOM 10502 CA PHE B1713 134.804 156.628 137.877 1.00103.69 A C -ATOM 10503 C PHE B1713 133.695 155.970 137.067 1.00103.69 A C -ATOM 10504 O PHE B1713 133.353 156.436 135.968 1.00103.69 A O -ATOM 10505 CB PHE B1713 136.155 155.919 137.718 1.00103.69 A C -ATOM 10506 CG PHE B1713 136.191 154.845 136.669 1.00103.69 A C -ATOM 10507 CD1 PHE B1713 136.146 155.155 135.324 1.00103.69 A C -ATOM 10508 CD2 PHE B1713 136.359 153.524 137.034 1.00103.69 A C -ATOM 10509 CE1 PHE B1713 136.214 154.161 134.371 1.00103.69 A C -ATOM 10510 CE2 PHE B1713 136.430 152.529 136.082 1.00103.69 A C -ATOM 10511 CZ PHE B1713 136.356 152.851 134.749 1.00103.69 A C -ATOM 10512 N PHE B1714 133.094 154.907 137.606 1.00103.78 A N -ATOM 10513 CA PHE B1714 131.973 154.299 136.894 1.00103.78 A C -ATOM 10514 C PHE B1714 130.827 155.287 136.713 1.00103.78 A C -ATOM 10515 O PHE B1714 130.237 155.367 135.630 1.00103.78 A O -ATOM 10516 CB PHE B1714 131.487 153.054 137.624 1.00103.78 A C -ATOM 10517 CG PHE B1714 132.312 151.848 137.348 1.00103.78 A C -ATOM 10518 CD1 PHE B1714 132.565 151.446 136.053 1.00103.78 A C -ATOM 10519 CD2 PHE B1714 132.859 151.129 138.387 1.00103.78 A C -ATOM 10520 CE1 PHE B1714 133.331 150.333 135.804 1.00103.78 A C -ATOM 10521 CE2 PHE B1714 133.626 150.020 138.145 1.00103.78 A C -ATOM 10522 CZ PHE B1714 133.864 149.620 136.851 1.00103.78 A C -ATOM 10523 N LYS B1715 130.506 156.058 137.755 1.00104.93 A N -ATOM 10524 CA LYS B1715 129.474 157.079 137.616 1.00104.93 A C -ATOM 10525 C LYS B1715 129.836 158.072 136.527 1.00104.93 A C -ATOM 10526 O LYS B1715 128.978 158.488 135.741 1.00104.93 A O -ATOM 10527 CB LYS B1715 129.270 157.823 138.932 1.00104.93 A C -ATOM 10528 CG LYS B1715 128.755 156.988 140.071 1.00104.93 A C -ATOM 10529 CD LYS B1715 128.576 157.853 141.300 1.00104.93 A C -ATOM 10530 CE LYS B1715 128.028 157.057 142.464 1.00104.93 A C -ATOM 10531 NZ LYS B1715 127.893 157.910 143.673 1.00104.93 A N1+ -ATOM 10532 N LYS B1716 131.103 158.477 136.481 1.00105.94 A N -ATOM 10533 CA LYS B1716 131.513 159.463 135.490 1.00105.94 A C -ATOM 10534 C LYS B1716 131.301 158.944 134.076 1.00105.94 A C -ATOM 10535 O LYS B1716 130.829 159.682 133.205 1.00105.94 A O -ATOM 10536 CB LYS B1716 132.973 159.851 135.698 1.00105.94 A C -ATOM 10537 CG LYS B1716 133.243 160.603 136.979 1.00105.94 A C -ATOM 10538 CD LYS B1716 134.728 160.870 137.124 1.00105.94 A C -ATOM 10539 CE LYS B1716 135.047 161.580 138.424 1.00105.94 A C -ATOM 10540 NZ LYS B1716 136.504 161.844 138.547 1.00105.94 A N1+ -ATOM 10541 N PHE B1717 131.634 157.680 133.821 1.00102.12 A N -ATOM 10542 CA PHE B1717 131.649 157.268 132.421 1.00102.12 A C -ATOM 10543 C PHE B1717 130.361 156.596 131.950 1.00102.12 A C -ATOM 10544 O PHE B1717 129.945 156.802 130.807 1.00102.12 A O -ATOM 10545 CB PHE B1717 132.841 156.357 132.163 1.00102.12 A C -ATOM 10546 CG PHE B1717 134.121 157.099 131.971 1.00102.12 A C -ATOM 10547 CD1 PHE B1717 134.139 158.310 131.305 1.00102.12 A C -ATOM 10548 CD2 PHE B1717 135.301 156.601 132.469 1.00102.12 A C -ATOM 10549 CE1 PHE B1717 135.318 158.998 131.133 1.00102.12 A C -ATOM 10550 CE2 PHE B1717 136.480 157.281 132.304 1.00102.12 A C -ATOM 10551 CZ PHE B1717 136.490 158.481 131.635 1.00102.12 A C -ATOM 10552 N LEU B1718 129.726 155.788 132.797 1.00 99.79 A N -ATOM 10553 CA LEU B1718 128.625 154.947 132.329 1.00 99.79 A C -ATOM 10554 C LEU B1718 127.427 155.763 131.864 1.00 99.79 A C -ATOM 10555 O LEU B1718 126.702 155.348 130.954 1.00 99.79 A O -ATOM 10556 CB LEU B1718 128.200 153.983 133.432 1.00 99.79 A C -ATOM 10557 CG LEU B1718 129.163 152.825 133.674 1.00 99.79 A C -ATOM 10558 CD1 LEU B1718 128.857 152.128 134.981 1.00 99.79 A C -ATOM 10559 CD2 LEU B1718 129.077 151.850 132.523 1.00 99.79 A C -ATOM 10560 N TYR B1719 127.191 156.917 132.484 1.00103.00 A N -ATOM 10561 CA TYR B1719 125.917 157.600 132.286 1.00103.00 A C -ATOM 10562 C TYR B1719 125.862 158.366 130.971 1.00103.00 A C -ATOM 10563 O TYR B1719 124.796 158.475 130.361 1.00103.00 A O -ATOM 10564 CB TYR B1719 125.635 158.525 133.463 1.00103.00 A C -ATOM 10565 CG TYR B1719 125.172 157.790 134.693 1.00103.00 A C -ATOM 10566 CD1 TYR B1719 126.084 157.253 135.589 1.00103.00 A C -ATOM 10567 CD2 TYR B1719 123.821 157.624 134.952 1.00103.00 A C -ATOM 10568 CE1 TYR B1719 125.662 156.580 136.713 1.00103.00 A C -ATOM 10569 CE2 TYR B1719 123.391 156.952 136.072 1.00103.00 A C -ATOM 10570 CZ TYR B1719 124.315 156.432 136.949 1.00103.00 A C -ATOM 10571 OH TYR B1719 123.889 155.762 138.070 1.00103.00 A O -ATOM 10572 N GLU B1720 126.987 158.914 130.516 1.00102.17 A N -ATOM 10573 CA GLU B1720 126.939 159.800 129.358 1.00102.17 A C -ATOM 10574 C GLU B1720 127.990 159.381 128.332 1.00102.17 A C -ATOM 10575 O GLU B1720 128.774 158.467 128.616 1.00102.17 A O -ATOM 10576 CB GLU B1720 127.123 161.249 129.818 1.00102.17 A C -ATOM 10577 CG GLU B1720 128.549 161.644 130.084 1.00102.17 A C -ATOM 10578 CD GLU B1720 128.949 161.393 131.512 1.00102.17 A C -ATOM 10579 OE1 GLU B1720 128.254 160.607 132.188 1.00102.17 A O -ATOM 10580 OE2 GLU B1720 129.949 161.987 131.960 1.00102.17 A O1- -ATOM 10581 N PRO B1721 128.041 159.978 127.138 1.00 92.88 A N -ATOM 10582 CA PRO B1721 128.964 159.474 126.115 1.00 92.88 A C -ATOM 10583 C PRO B1721 130.413 159.508 126.579 1.00 92.88 A C -ATOM 10584 O PRO B1721 130.824 160.399 127.320 1.00 92.88 A O -ATOM 10585 CB PRO B1721 128.736 160.421 124.936 1.00 92.88 A C -ATOM 10586 CG PRO B1721 127.381 160.925 125.118 1.00 92.88 A C -ATOM 10587 CD PRO B1721 127.200 161.060 126.593 1.00 92.88 A C -ATOM 10588 N LEU B1722 131.181 158.527 126.138 1.00 87.52 A N -ATOM 10589 CA LEU B1722 132.587 158.396 126.473 1.00 87.52 A C -ATOM 10590 C LEU B1722 133.452 158.840 125.310 1.00 87.52 A C -ATOM 10591 O LEU B1722 132.998 158.911 124.167 1.00 87.52 A O -ATOM 10592 CB LEU B1722 132.903 156.947 126.855 1.00 87.52 A C -ATOM 10593 CG LEU B1722 132.447 155.783 125.975 1.00 87.52 A C -ATOM 10594 CD1 LEU B1722 133.257 155.656 124.699 1.00 87.52 A C -ATOM 10595 CD2 LEU B1722 132.538 154.493 126.763 1.00 87.52 A C -ATOM 10596 N PRO B1723 134.712 159.166 125.567 1.00 86.03 A N -ATOM 10597 CA PRO B1723 135.624 159.474 124.461 1.00 86.03 A C -ATOM 10598 C PRO B1723 136.399 158.250 124.006 1.00 86.03 A C -ATOM 10599 O PRO B1723 136.562 157.300 124.774 1.00 86.03 A O -ATOM 10600 CB PRO B1723 136.549 160.523 125.073 1.00 86.03 A C -ATOM 10601 CG PRO B1723 136.655 160.087 126.494 1.00 86.03 A C -ATOM 10602 CD PRO B1723 135.314 159.491 126.870 1.00 86.03 A C -ATOM 10603 N VAL B1724 136.887 158.262 122.773 1.00 82.40 A N -ATOM 10604 CA VAL B1724 137.728 157.194 122.249 1.00 82.40 A C -ATOM 10605 C VAL B1724 139.011 157.809 121.721 1.00 82.40 A C -ATOM 10606 O VAL B1724 138.974 158.826 121.020 1.00 82.40 A O -ATOM 10607 CB VAL B1724 137.018 156.398 121.148 1.00 82.40 A C -ATOM 10608 CG1 VAL B1724 135.966 155.516 121.757 1.00 82.40 A C -ATOM 10609 CG2 VAL B1724 136.398 157.338 120.150 1.00 82.40 A C -ATOM 10610 N GLU B1725 140.139 157.204 122.066 1.00 84.56 A N -ATOM 10611 CA GLU B1725 141.441 157.692 121.645 1.00 84.56 A C -ATOM 10612 C GLU B1725 142.218 156.577 120.966 1.00 84.56 A C -ATOM 10613 O GLU B1725 142.225 155.438 121.436 1.00 84.56 A O -ATOM 10614 CB GLU B1725 142.237 158.233 122.831 1.00 84.56 A C -ATOM 10615 CG GLU B1725 141.511 159.295 123.641 1.00 84.56 A C -ATOM 10616 CD GLU B1725 141.356 160.617 122.908 1.00 84.56 A C -ATOM 10617 OE1 GLU B1725 141.774 160.721 121.736 1.00 84.56 A O -ATOM 10618 OE2 GLU B1725 140.812 161.562 123.513 1.00 84.56 A O1- -ATOM 10619 N SER B1726 142.887 156.915 119.873 1.00 87.81 A N -ATOM 10620 CA SER B1726 143.606 155.922 119.090 1.00 87.81 A C -ATOM 10621 C SER B1726 144.907 155.525 119.767 1.00 87.81 A C -ATOM 10622 O SER B1726 145.625 156.367 120.311 1.00 87.81 A O -ATOM 10623 CB SER B1726 143.903 156.462 117.698 1.00 87.81 A C -ATOM 10624 OG SER B1726 144.749 155.570 116.999 1.00 87.81 A O -ATOM 10625 N HIS B1727 145.216 154.234 119.717 1.00 89.57 A N -ATOM 10626 CA HIS B1727 146.478 153.709 120.216 1.00 89.57 A C -ATOM 10627 C HIS B1727 147.373 153.226 119.082 1.00 89.57 A C -ATOM 10628 O HIS B1727 148.237 152.374 119.286 1.00 89.57 A O -ATOM 10629 CB HIS B1727 146.238 152.582 121.214 1.00 89.57 A C -ATOM 10630 CG HIS B1727 145.706 153.050 122.527 1.00 89.57 A C -ATOM 10631 CD2 HIS B1727 146.329 153.303 123.700 1.00 89.57 A C -ATOM 10632 ND1 HIS B1727 144.373 153.327 122.732 1.00 89.57 A N -ATOM 10633 CE1 HIS B1727 144.197 153.724 123.978 1.00 89.57 A C -ATOM 10634 NE2 HIS B1727 145.368 153.719 124.587 1.00 89.57 A N -ATOM 10635 N LEU B1728 147.171 153.761 117.880 1.00 90.49 A N -ATOM 10636 CA LEU B1728 147.951 153.332 116.731 1.00 90.49 A C -ATOM 10637 C LEU B1728 149.422 153.682 116.868 1.00 90.49 A C -ATOM 10638 O LEU B1728 150.260 153.031 116.238 1.00 90.49 A O -ATOM 10639 CB LEU B1728 147.381 153.956 115.456 1.00 90.49 A C -ATOM 10640 CG LEU B1728 148.065 153.637 114.129 1.00 90.49 A C -ATOM 10641 CD1 LEU B1728 148.039 152.154 113.898 1.00 90.49 A C -ATOM 10642 CD2 LEU B1728 147.381 154.352 112.989 1.00 90.49 A C -ATOM 10643 N ASP B1729 149.759 154.685 117.677 1.00 94.51 A N -ATOM 10644 CA ASP B1729 151.148 155.120 117.760 1.00 94.51 A C -ATOM 10645 C ASP B1729 152.041 154.025 118.324 1.00 94.51 A C -ATOM 10646 O ASP B1729 153.178 153.849 117.874 1.00 94.51 A O -ATOM 10647 CB ASP B1729 151.251 156.390 118.594 1.00 94.51 A C -ATOM 10648 CG ASP B1729 150.510 156.284 119.901 1.00 94.51 A C -ATOM 10649 OD1 ASP B1729 150.116 155.159 120.270 1.00 94.51 A O -ATOM 10650 OD2 ASP B1729 150.309 157.327 120.556 1.00 94.51 A O1- -ATOM 10651 N HIS B1730 151.551 153.282 119.312 1.00 93.54 A N -ATOM 10652 CA HIS B1730 152.370 152.237 119.913 1.00 93.54 A C -ATOM 10653 C HIS B1730 152.526 151.046 118.975 1.00 93.54 A C -ATOM 10654 O HIS B1730 153.635 150.536 118.785 1.00 93.54 A O -ATOM 10655 CB HIS B1730 151.764 151.807 121.244 1.00 93.54 A C -ATOM 10656 CG HIS B1730 151.503 152.946 122.177 1.00 93.54 A C -ATOM 10657 CD2 HIS B1730 150.387 153.310 122.852 1.00 93.54 A C -ATOM 10658 ND1 HIS B1730 152.464 153.881 122.494 1.00 93.54 A N -ATOM 10659 CE1 HIS B1730 151.953 154.769 123.328 1.00 93.54 A C -ATOM 10660 NE2 HIS B1730 150.694 154.445 123.561 1.00 93.54 A N -ATOM 10661 N CYS B1731 151.428 150.586 118.379 1.00 95.48 A N -ATOM 10662 CA CYS B1731 151.452 149.416 117.505 1.00 95.48 A C -ATOM 10663 C CYS B1731 151.426 149.893 116.058 1.00 95.48 A C -ATOM 10664 O CYS B1731 150.401 149.876 115.385 1.00 95.48 A O -ATOM 10665 CB CYS B1731 150.283 148.493 117.817 1.00 95.48 A C -ATOM 10666 SG CYS B1731 150.183 147.033 116.760 1.00 95.48 A S -ATOM 10667 N MET B1732 152.587 150.322 115.575 1.00 91.44 A N -ATOM 10668 CA MET B1732 152.688 150.848 114.224 1.00 91.44 A C -ATOM 10669 C MET B1732 153.773 150.204 113.379 1.00 91.44 A C -ATOM 10670 O MET B1732 153.746 150.370 112.156 1.00 91.44 A O -ATOM 10671 CB MET B1732 152.934 152.362 114.252 1.00 91.44 A C -ATOM 10672 CG MET B1732 152.511 153.068 112.985 1.00 91.44 A C -ATOM 10673 SD MET B1732 153.064 154.773 112.951 1.00 91.44 A S -ATOM 10674 CE MET B1732 152.601 155.267 114.594 1.00 91.44 A C -ATOM 10675 N HIS B1733 154.722 149.484 113.975 1.00 92.26 A N -ATOM 10676 CA HIS B1733 155.816 148.933 113.187 1.00 92.26 A C -ATOM 10677 C HIS B1733 155.301 147.941 112.156 1.00 92.26 A C -ATOM 10678 O HIS B1733 155.720 147.967 110.992 1.00 92.26 A O -ATOM 10679 CB HIS B1733 156.840 148.273 114.104 1.00 92.26 A C -ATOM 10680 CG HIS B1733 157.190 149.094 115.302 1.00 92.26 A C -ATOM 10681 CD2 HIS B1733 158.248 149.899 115.553 1.00 92.26 A C -ATOM 10682 ND1 HIS B1733 156.392 149.147 116.423 1.00 92.26 A N -ATOM 10683 CE1 HIS B1733 156.945 149.948 117.315 1.00 92.26 A C -ATOM 10684 NE2 HIS B1733 158.072 150.417 116.812 1.00 92.26 A N -ATOM 10685 N ASP B1734 154.382 147.066 112.563 1.00 94.04 A N -ATOM 10686 CA ASP B1734 153.900 146.027 111.662 1.00 94.04 A C -ATOM 10687 C ASP B1734 153.223 146.620 110.439 1.00 94.04 A C -ATOM 10688 O ASP B1734 153.421 146.143 109.317 1.00 94.04 A O -ATOM 10689 CB ASP B1734 152.935 145.104 112.397 1.00 94.04 A C -ATOM 10690 CG ASP B1734 153.614 144.297 113.471 1.00 94.04 A C -ATOM 10691 OD1 ASP B1734 154.861 144.229 113.467 1.00 94.04 A O -ATOM 10692 OD2 ASP B1734 152.901 143.729 114.323 1.00 94.04 A O1- -ATOM 10693 N HIS B1735 152.410 147.653 110.636 1.00 88.84 A N -ATOM 10694 CA HIS B1735 151.656 148.210 109.522 1.00 88.84 A C -ATOM 10695 C HIS B1735 152.574 148.923 108.541 1.00 88.84 A C -ATOM 10696 O HIS B1735 152.400 148.814 107.324 1.00 88.84 A O -ATOM 10697 CB HIS B1735 150.575 149.143 110.053 1.00 88.84 A C -ATOM 10698 CG HIS B1735 149.742 148.524 111.129 1.00 88.84 A C -ATOM 10699 CD2 HIS B1735 149.552 148.873 112.422 1.00 88.84 A C -ATOM 10700 ND1 HIS B1735 148.999 147.382 110.927 1.00 88.84 A N -ATOM 10701 CE1 HIS B1735 148.380 147.060 112.047 1.00 88.84 A C -ATOM 10702 NE2 HIS B1735 148.699 147.949 112.969 1.00 88.84 A N -ATOM 10703 N PHE B1736 153.565 149.653 109.050 1.00 88.64 A N -ATOM 10704 CA PHE B1736 154.530 150.275 108.154 1.00 88.64 A C -ATOM 10705 C PHE B1736 155.312 149.226 107.384 1.00 88.64 A C -ATOM 10706 O PHE B1736 155.569 149.388 106.187 1.00 88.64 A O -ATOM 10707 CB PHE B1736 155.473 151.181 108.933 1.00 88.64 A C -ATOM 10708 CG PHE B1736 154.919 152.542 109.190 1.00 88.64 A C -ATOM 10709 CD1 PHE B1736 153.698 152.913 108.667 1.00 88.64 A C -ATOM 10710 CD2 PHE B1736 155.623 153.457 109.940 1.00 88.64 A C -ATOM 10711 CE1 PHE B1736 153.185 154.167 108.900 1.00 88.64 A C -ATOM 10712 CE2 PHE B1736 155.118 154.709 110.173 1.00 88.64 A C -ATOM 10713 CZ PHE B1736 153.899 155.066 109.652 1.00 88.64 A C -ATOM 10714 N ASN B1737 155.696 148.140 108.054 1.00 90.04 A N -ATOM 10715 CA ASN B1737 156.390 147.063 107.359 1.00 90.04 A C -ATOM 10716 C ASN B1737 155.522 146.474 106.257 1.00 90.04 A C -ATOM 10717 O ASN B1737 155.992 146.252 105.135 1.00 90.04 A O -ATOM 10718 CB ASN B1737 156.801 145.987 108.357 1.00 90.04 A C -ATOM 10719 CG ASN B1737 157.221 144.712 107.689 1.00 90.04 A C -ATOM 10720 ND2 ASN B1737 156.399 143.681 107.819 1.00 90.04 A N -ATOM 10721 OD1 ASN B1737 158.274 144.645 107.063 1.00 90.04 A O -ATOM 10722 N ALA B1738 154.244 146.237 106.554 1.00 89.61 A N -ATOM 10723 CA ALA B1738 153.342 145.679 105.554 1.00 89.61 A C -ATOM 10724 C ALA B1738 153.182 146.618 104.369 1.00 89.61 A C -ATOM 10725 O ALA B1738 153.175 146.175 103.216 1.00 89.61 A O -ATOM 10726 CB ALA B1738 151.985 145.378 106.181 1.00 89.61 A C -ATOM 10727 N GLU B1739 153.043 147.918 104.629 1.00 90.83 A N -ATOM 10728 CA GLU B1739 152.891 148.866 103.532 1.00 90.83 A C -ATOM 10729 C GLU B1739 154.153 148.935 102.687 1.00 90.83 A C -ATOM 10730 O GLU B1739 154.078 149.013 101.457 1.00 90.83 A O -ATOM 10731 CB GLU B1739 152.529 150.247 104.067 1.00 90.83 A C -ATOM 10732 CG GLU B1739 151.245 150.296 104.873 1.00 90.83 A C -ATOM 10733 CD GLU B1739 150.001 150.078 104.038 1.00 90.83 A C -ATOM 10734 OE1 GLU B1739 150.106 150.024 102.796 1.00 90.83 A O -ATOM 10735 OE2 GLU B1739 148.907 149.965 104.630 1.00 90.83 A O1- -ATOM 10736 N ILE B1740 155.323 148.912 103.326 1.00 85.84 A N -ATOM 10737 CA ILE B1740 156.569 148.956 102.571 1.00 85.84 A C -ATOM 10738 C ILE B1740 156.708 147.715 101.708 1.00 85.84 A C -ATOM 10739 O ILE B1740 157.201 147.780 100.576 1.00 85.84 A O -ATOM 10740 CB ILE B1740 157.764 149.121 103.523 1.00 85.84 A C -ATOM 10741 CG1 ILE B1740 157.733 150.501 104.167 1.00 85.84 A C -ATOM 10742 CG2 ILE B1740 159.055 148.953 102.776 1.00 85.84 A C -ATOM 10743 CD1 ILE B1740 158.851 150.734 105.137 1.00 85.84 A C -ATOM 10744 N VAL B1741 156.264 146.567 102.220 1.00 85.16 A N -ATOM 10745 CA VAL B1741 156.358 145.329 101.455 1.00 85.16 A C -ATOM 10746 C VAL B1741 155.571 145.433 100.157 1.00 85.16 A C -ATOM 10747 O VAL B1741 156.047 145.023 99.093 1.00 85.16 A O -ATOM 10748 CB VAL B1741 155.882 144.144 102.307 1.00 85.16 A C -ATOM 10749 CG1 VAL B1741 155.600 142.957 101.427 1.00 85.16 A C -ATOM 10750 CG2 VAL B1741 156.934 143.790 103.319 1.00 85.16 A C -ATOM 10751 N THR B1742 154.361 145.986 100.215 1.00 88.13 A N -ATOM 10752 CA THR B1742 153.514 146.116 99.039 1.00 88.13 A C -ATOM 10753 C THR B1742 153.776 147.399 98.263 1.00 88.13 A C -ATOM 10754 O THR B1742 152.941 147.791 97.443 1.00 88.13 A O -ATOM 10755 CB THR B1742 152.041 146.050 99.433 1.00 88.13 A C -ATOM 10756 CG2 THR B1742 151.825 144.979 100.474 1.00 88.13 A C -ATOM 10757 OG1 THR B1742 151.640 147.312 99.975 1.00 88.13 A O -ATOM 10758 N LYS B1743 154.898 148.068 98.520 1.00 90.19 A N -ATOM 10759 CA LYS B1743 155.332 149.250 97.779 1.00 90.19 A C -ATOM 10760 C LYS B1743 154.377 150.428 97.921 1.00 90.19 A C -ATOM 10761 O LYS B1743 154.427 151.365 97.122 1.00 90.19 A O -ATOM 10762 CB LYS B1743 155.539 148.935 96.295 1.00 90.19 A C -ATOM 10763 CG LYS B1743 156.644 147.941 96.007 1.00 90.19 A C -ATOM 10764 CD LYS B1743 158.001 148.473 96.425 1.00 90.19 A C -ATOM 10765 CE LYS B1743 159.113 147.754 95.679 1.00 90.19 A C -ATOM 10766 NZ LYS B1743 158.986 146.271 95.767 1.00 90.19 A N1+ -ATOM 10767 N THR B1744 153.493 150.407 98.918 1.00 91.87 A N -ATOM 10768 CA THR B1744 152.641 151.567 99.154 1.00 91.87 A C -ATOM 10769 C THR B1744 153.455 152.752 99.654 1.00 91.87 A C -ATOM 10770 O THR B1744 153.256 153.885 99.204 1.00 91.87 A O -ATOM 10771 CB THR B1744 151.537 151.218 100.147 1.00 91.87 A C -ATOM 10772 CG2 THR B1744 150.822 152.468 100.610 1.00 91.87 A C -ATOM 10773 OG1 THR B1744 150.593 150.342 99.520 1.00 91.87 A O -ATOM 10774 N ILE B1745 154.381 152.508 100.572 1.00 94.84 A N -ATOM 10775 CA ILE B1745 155.258 153.540 101.106 1.00 94.84 A C -ATOM 10776 C ILE B1745 156.633 153.348 100.489 1.00 94.84 A C -ATOM 10777 O ILE B1745 157.234 152.277 100.618 1.00 94.84 A O -ATOM 10778 CB ILE B1745 155.333 153.473 102.636 1.00 94.84 A C -ATOM 10779 CG1 ILE B1745 153.948 153.645 103.244 1.00 94.84 A C -ATOM 10780 CG2 ILE B1745 156.262 154.535 103.159 1.00 94.84 A C -ATOM 10781 CD1 ILE B1745 153.958 153.618 104.742 1.00 94.84 A C -ATOM 10782 N GLU B1746 157.138 154.378 99.821 1.00101.84 A N -ATOM 10783 CA GLU B1746 158.442 154.297 99.185 1.00101.84 A C -ATOM 10784 C GLU B1746 159.470 155.246 99.777 1.00101.84 A C -ATOM 10785 O GLU B1746 160.658 155.105 99.473 1.00101.84 A O -ATOM 10786 CB GLU B1746 158.318 154.563 97.680 1.00101.84 A C -ATOM 10787 CG GLU B1746 157.341 153.645 96.980 1.00101.84 A C -ATOM 10788 CD GLU B1746 157.640 153.494 95.504 1.00101.84 A C -ATOM 10789 OE1 GLU B1746 158.776 153.805 95.090 1.00101.84 A O -ATOM 10790 OE2 GLU B1746 156.739 153.062 94.757 1.00101.84 A O1- -ATOM 10791 N ASN B1747 159.058 156.202 100.601 1.00102.02 A N -ATOM 10792 CA ASN B1747 159.989 157.092 101.280 1.00102.02 A C -ATOM 10793 C ASN B1747 159.286 157.665 102.501 1.00102.02 A C -ATOM 10794 O ASN B1747 158.111 157.387 102.749 1.00102.02 A O -ATOM 10795 CB ASN B1747 160.490 158.191 100.345 1.00102.02 A C -ATOM 10796 CG ASN B1747 159.374 158.866 99.600 1.00102.02 A C -ATOM 10797 ND2 ASN B1747 159.729 159.721 98.649 1.00102.02 A N -ATOM 10798 OD1 ASN B1747 158.203 158.626 99.871 1.00102.02 A O -ATOM 10799 N LYS B1748 160.019 158.468 103.270 1.00100.67 A N -ATOM 10800 CA LYS B1748 159.466 158.993 104.512 1.00100.67 A C -ATOM 10801 C LYS B1748 158.294 159.925 104.247 1.00100.67 A C -ATOM 10802 O LYS B1748 157.332 159.960 105.023 1.00100.67 A O -ATOM 10803 CB LYS B1748 160.551 159.706 105.313 1.00100.67 A C -ATOM 10804 CG LYS B1748 161.595 158.767 105.876 1.00100.67 A C -ATOM 10805 CD LYS B1748 162.633 159.508 106.694 1.00100.67 A C -ATOM 10806 CE LYS B1748 163.752 158.574 107.108 1.00100.67 A C -ATOM 10807 NZ LYS B1748 164.362 157.924 105.920 1.00100.67 A N1+ -ATOM 10808 N GLN B1749 158.357 160.694 103.161 1.00 98.54 A N -ATOM 10809 CA GLN B1749 157.261 161.601 102.846 1.00 98.54 A C -ATOM 10810 C GLN B1749 155.970 160.834 102.590 1.00 98.54 A C -ATOM 10811 O GLN B1749 154.890 161.266 103.007 1.00 98.54 A O -ATOM 10812 CB GLN B1749 157.623 162.463 101.642 1.00 98.54 A C -ATOM 10813 CG GLN B1749 156.561 163.472 101.291 1.00 98.54 A C -ATOM 10814 CD GLN B1749 156.207 164.353 102.466 1.00 98.54 A C -ATOM 10815 NE2 GLN B1749 157.117 165.248 102.829 1.00 98.54 A N -ATOM 10816 OE1 GLN B1749 155.129 164.231 103.045 1.00 98.54 A O -ATOM 10817 N ASP B1750 156.061 159.692 101.907 1.00 98.26 A N -ATOM 10818 CA ASP B1750 154.871 158.884 101.684 1.00 98.26 A C -ATOM 10819 C ASP B1750 154.294 158.380 102.996 1.00 98.26 A C -ATOM 10820 O ASP B1750 153.073 158.339 103.164 1.00 98.26 A O -ATOM 10821 CB ASP B1750 155.183 157.719 100.754 1.00 98.26 A C -ATOM 10822 CG ASP B1750 155.248 158.138 99.308 1.00 98.26 A C -ATOM 10823 OD1 ASP B1750 155.172 159.354 99.043 1.00 98.26 A O -ATOM 10824 OD2 ASP B1750 155.371 157.254 98.437 1.00 98.26 A O1- -ATOM 10825 N ALA B1751 155.150 157.982 103.937 1.00 91.61 A N -ATOM 10826 CA ALA B1751 154.648 157.532 105.231 1.00 91.61 A C -ATOM 10827 C ALA B1751 153.984 158.670 105.989 1.00 91.61 A C -ATOM 10828 O ALA B1751 152.954 158.473 106.645 1.00 91.61 A O -ATOM 10829 CB ALA B1751 155.780 156.931 106.054 1.00 91.61 A C -ATOM 10830 N VAL B1752 154.563 159.866 105.918 1.00 90.69 A N -ATOM 10831 CA VAL B1752 153.954 161.018 106.570 1.00 90.69 A C -ATOM 10832 C VAL B1752 152.582 161.300 105.979 1.00 90.69 A C -ATOM 10833 O VAL B1752 151.622 161.568 106.708 1.00 90.69 A O -ATOM 10834 CB VAL B1752 154.879 162.238 106.460 1.00 90.69 A C -ATOM 10835 CG1 VAL B1752 154.122 163.494 106.812 1.00 90.69 A C -ATOM 10836 CG2 VAL B1752 156.067 162.063 107.373 1.00 90.69 A C -ATOM 10837 N ASP B1753 152.466 161.243 104.653 1.00 92.48 A N -ATOM 10838 CA ASP B1753 151.165 161.443 104.024 1.00 92.48 A C -ATOM 10839 C ASP B1753 150.189 160.343 104.414 1.00 92.48 A C -ATOM 10840 O ASP B1753 149.003 160.605 104.635 1.00 92.48 A O -ATOM 10841 CB ASP B1753 151.314 161.509 102.509 1.00 92.48 A C -ATOM 10842 CG ASP B1753 151.895 162.821 102.040 1.00 92.48 A C -ATOM 10843 OD1 ASP B1753 152.267 163.648 102.896 1.00 92.48 A O -ATOM 10844 OD2 ASP B1753 151.974 163.027 100.812 1.00 92.48 A O1- -ATOM 10845 N TYR B1754 150.669 159.103 104.494 1.00 87.77 A N -ATOM 10846 CA TYR B1754 149.805 157.989 104.856 1.00 87.77 A C -ATOM 10847 C TYR B1754 149.288 158.118 106.277 1.00 87.77 A C -ATOM 10848 O TYR B1754 148.175 157.674 106.570 1.00 87.77 A O -ATOM 10849 CB TYR B1754 150.562 156.678 104.684 1.00 87.77 A C -ATOM 10850 CG TYR B1754 149.938 155.493 105.375 1.00 87.77 A C -ATOM 10851 CD1 TYR B1754 148.880 154.809 104.800 1.00 87.77 A C -ATOM 10852 CD2 TYR B1754 150.425 155.043 106.592 1.00 87.77 A C -ATOM 10853 CE1 TYR B1754 148.316 153.718 105.423 1.00 87.77 A C -ATOM 10854 CE2 TYR B1754 149.869 153.956 107.223 1.00 87.77 A C -ATOM 10855 CZ TYR B1754 148.815 153.296 106.634 1.00 87.77 A C -ATOM 10856 OH TYR B1754 148.259 152.211 107.262 1.00 87.77 A O -ATOM 10857 N LEU B1755 150.078 158.702 107.174 1.00 84.02 A N -ATOM 10858 CA LEU B1755 149.597 158.906 108.534 1.00 84.02 A C -ATOM 10859 C LEU B1755 148.399 159.842 108.590 1.00 84.02 A C -ATOM 10860 O LEU B1755 147.618 159.767 109.541 1.00 84.02 A O -ATOM 10861 CB LEU B1755 150.713 159.451 109.420 1.00 84.02 A C -ATOM 10862 CG LEU B1755 151.780 158.445 109.831 1.00 84.02 A C -ATOM 10863 CD1 LEU B1755 152.862 159.118 110.641 1.00 84.02 A C -ATOM 10864 CD2 LEU B1755 151.140 157.341 110.632 1.00 84.02 A C -ATOM 10865 N THR B1756 148.233 160.719 107.599 1.00 83.72 A N -ATOM 10866 CA THR B1756 147.138 161.678 107.644 1.00 83.72 A C -ATOM 10867 C THR B1756 145.777 161.016 107.528 1.00 83.72 A C -ATOM 10868 O THR B1756 144.785 161.587 107.987 1.00 83.72 A O -ATOM 10869 CB THR B1756 147.278 162.708 106.532 1.00 83.72 A C -ATOM 10870 CG2 THR B1756 148.652 163.322 106.566 1.00 83.72 A C -ATOM 10871 OG1 THR B1756 147.079 162.068 105.269 1.00 83.72 A O -ATOM 10872 N TRP B1757 145.699 159.837 106.924 1.00 80.29 A N -ATOM 10873 CA TRP B1757 144.416 159.168 106.774 1.00 80.29 A C -ATOM 10874 C TRP B1757 143.925 158.516 108.057 1.00 80.29 A C -ATOM 10875 O TRP B1757 142.762 158.107 108.111 1.00 80.29 A O -ATOM 10876 CB TRP B1757 144.500 158.114 105.672 1.00 80.29 A C -ATOM 10877 CG TRP B1757 144.791 158.679 104.330 1.00 80.29 A C -ATOM 10878 CD1 TRP B1757 146.011 158.807 103.744 1.00 80.29 A C -ATOM 10879 CD2 TRP B1757 143.842 159.192 103.396 1.00 80.29 A C -ATOM 10880 CE2 TRP B1757 144.557 159.615 102.264 1.00 80.29 A C -ATOM 10881 CE3 TRP B1757 142.455 159.335 103.407 1.00 80.29 A C -ATOM 10882 NE1 TRP B1757 145.883 159.369 102.500 1.00 80.29 A N -ATOM 10883 CZ2 TRP B1757 143.935 160.169 101.157 1.00 80.29 A C -ATOM 10884 CZ3 TRP B1757 141.841 159.885 102.309 1.00 80.29 A C -ATOM 10885 CH2 TRP B1757 142.578 160.296 101.198 1.00 80.29 A C -ATOM 10886 N THR B1758 144.758 158.410 109.083 1.00 83.80 A N -ATOM 10887 CA THR B1758 144.385 157.674 110.281 1.00 83.80 A C -ATOM 10888 C THR B1758 143.688 158.575 111.293 1.00 83.80 A C -ATOM 10889 O THR B1758 143.835 159.796 111.284 1.00 83.80 A O -ATOM 10890 CB THR B1758 145.613 157.047 110.922 1.00 83.80 A C -ATOM 10891 CG2 THR B1758 146.348 156.204 109.912 1.00 83.80 A C -ATOM 10892 OG1 THR B1758 146.483 158.086 111.379 1.00 83.80 A O -ATOM 10893 N PHE B1759 142.931 157.940 112.186 1.00 83.41 A N -ATOM 10894 CA PHE B1759 142.232 158.655 113.245 1.00 83.41 A C -ATOM 10895 C PHE B1759 143.187 159.283 114.244 1.00 83.41 A C -ATOM 10896 O PHE B1759 142.809 160.237 114.934 1.00 83.41 A O -ATOM 10897 CB PHE B1759 141.285 157.694 113.953 1.00 83.41 A C -ATOM 10898 CG PHE B1759 140.429 158.328 114.997 1.00 83.41 A C -ATOM 10899 CD1 PHE B1759 139.577 159.365 114.683 1.00 83.41 A C -ATOM 10900 CD2 PHE B1759 140.445 157.852 116.288 1.00 83.41 A C -ATOM 10901 CE1 PHE B1759 138.776 159.927 115.648 1.00 83.41 A C -ATOM 10902 CE2 PHE B1759 139.649 158.407 117.249 1.00 83.41 A C -ATOM 10903 CZ PHE B1759 138.815 159.444 116.931 1.00 83.41 A C -ATOM 10904 N LEU B1760 144.409 158.765 114.342 1.00 82.81 A N -ATOM 10905 CA LEU B1760 145.404 159.378 115.209 1.00 82.81 A C -ATOM 10906 C LEU B1760 145.701 160.805 114.774 1.00 82.81 A C -ATOM 10907 O LEU B1760 145.853 161.700 115.612 1.00 82.81 A O -ATOM 10908 CB LEU B1760 146.675 158.535 115.206 1.00 82.81 A C -ATOM 10909 CG LEU B1760 147.830 159.036 116.059 1.00 82.81 A C -ATOM 10910 CD1 LEU B1760 147.449 158.952 117.510 1.00 82.81 A C -ATOM 10911 CD2 LEU B1760 149.071 158.221 115.791 1.00 82.81 A C -ATOM 10912 N TYR B1761 145.790 161.039 113.466 1.00 81.61 A N -ATOM 10913 CA TYR B1761 146.033 162.392 112.985 1.00 81.61 A C -ATOM 10914 C TYR B1761 144.884 163.321 113.329 1.00 81.61 A C -ATOM 10915 O TYR B1761 145.091 164.527 113.490 1.00 81.61 A O -ATOM 10916 CB TYR B1761 146.262 162.374 111.482 1.00 81.61 A C -ATOM 10917 CG TYR B1761 146.607 163.712 110.883 1.00 81.61 A C -ATOM 10918 CD1 TYR B1761 147.924 164.121 110.778 1.00 81.61 A C -ATOM 10919 CD2 TYR B1761 145.621 164.552 110.395 1.00 81.61 A C -ATOM 10920 CE1 TYR B1761 148.248 165.330 110.218 1.00 81.61 A C -ATOM 10921 CE2 TYR B1761 145.935 165.763 109.834 1.00 81.61 A C -ATOM 10922 CZ TYR B1761 147.251 166.148 109.748 1.00 81.61 A C -ATOM 10923 OH TYR B1761 147.572 167.358 109.187 1.00 81.61 A O -ATOM 10924 N ARG B1762 143.665 162.792 113.422 1.00 83.94 A N -ATOM 10925 CA ARG B1762 142.540 163.625 113.824 1.00 83.94 A C -ATOM 10926 C ARG B1762 142.567 163.902 115.317 1.00 83.94 A C -ATOM 10927 O ARG B1762 142.194 164.993 115.755 1.00 83.94 A O -ATOM 10928 CB ARG B1762 141.218 162.968 113.437 1.00 83.94 A C -ATOM 10929 CG ARG B1762 140.652 163.435 112.117 1.00 83.94 A C -ATOM 10930 CD ARG B1762 141.421 162.860 110.951 1.00 83.94 A C -ATOM 10931 NE ARG B1762 141.017 163.471 109.693 1.00 83.94 A N -ATOM 10932 CZ ARG B1762 141.447 163.083 108.502 1.00 83.94 A C -ATOM 10933 NH1 ARG B1762 142.283 162.069 108.367 1.00 83.94 A N1+ -ATOM 10934 NH2 ARG B1762 141.026 163.726 107.419 1.00 83.94 A N -ATOM 10935 N ARG B1763 142.983 162.925 116.119 1.00 81.17 A N -ATOM 10936 CA ARG B1763 142.951 163.134 117.560 1.00 81.17 A C -ATOM 10937 C ARG B1763 144.089 164.024 118.038 1.00 81.17 A C -ATOM 10938 O ARG B1763 143.896 164.835 118.947 1.00 81.17 A O -ATOM 10939 CB ARG B1763 142.993 161.800 118.293 1.00 81.17 A C -ATOM 10940 CG ARG B1763 141.697 161.059 118.225 1.00 81.17 A C -ATOM 10941 CD ARG B1763 140.568 161.958 118.650 1.00 81.17 A C -ATOM 10942 NE ARG B1763 140.600 162.229 120.078 1.00 81.17 A N -ATOM 10943 CZ ARG B1763 139.794 163.088 120.682 1.00 81.17 A C -ATOM 10944 NH1 ARG B1763 138.905 163.791 120.006 1.00 81.17 A N1+ -ATOM 10945 NH2 ARG B1763 139.883 163.246 121.997 1.00 81.17 A N -ATOM 10946 N MET B1764 145.277 163.890 117.451 1.00 83.23 A N -ATOM 10947 CA MET B1764 146.427 164.619 117.967 1.00 83.23 A C -ATOM 10948 C MET B1764 146.241 166.125 117.904 1.00 83.23 A C -ATOM 10949 O MET B1764 146.904 166.848 118.649 1.00 83.23 A O -ATOM 10950 CB MET B1764 147.692 164.224 117.212 1.00 83.23 A C -ATOM 10951 CG MET B1764 148.242 162.880 117.624 1.00 83.23 A C -ATOM 10952 SD MET B1764 149.750 162.432 116.756 1.00 83.23 A S -ATOM 10953 CE MET B1764 149.136 162.328 115.085 1.00 83.23 A C -ATOM 10954 N THR B1765 145.370 166.619 117.037 1.00 82.98 A N -ATOM 10955 CA THR B1765 145.098 168.045 116.971 1.00 82.98 A C -ATOM 10956 C THR B1765 143.920 168.456 117.840 1.00 82.98 A C -ATOM 10957 O THR B1765 143.546 169.631 117.832 1.00 82.98 A O -ATOM 10958 CB THR B1765 144.842 168.476 115.525 1.00 82.98 A C -ATOM 10959 CG2 THR B1765 143.609 167.797 114.979 1.00 82.98 A C -ATOM 10960 OG1 THR B1765 144.652 169.893 115.479 1.00 82.98 A O -ATOM 10961 N GLN B1766 143.329 167.528 118.577 1.00 83.13 A N -ATOM 10962 CA GLN B1766 142.230 167.828 119.485 1.00 83.13 A C -ATOM 10963 C GLN B1766 142.572 167.563 120.938 1.00 83.13 A C -ATOM 10964 O GLN B1766 142.178 168.337 121.807 1.00 83.13 A O -ATOM 10965 CB GLN B1766 140.987 167.011 119.107 1.00 83.13 A C -ATOM 10966 CG GLN B1766 140.510 167.194 117.676 1.00 83.13 A C -ATOM 10967 CD GLN B1766 139.721 168.469 117.473 1.00 83.13 A C -ATOM 10968 NE2 GLN B1766 139.035 168.564 116.341 1.00 83.13 A N -ATOM 10969 OE1 GLN B1766 139.721 169.356 118.323 1.00 83.13 A O -ATOM 10970 N ASN B1767 143.296 166.487 121.227 1.00 80.84 A N -ATOM 10971 CA ASN B1767 143.688 166.125 122.586 1.00 80.84 A C -ATOM 10972 C ASN B1767 145.192 165.909 122.587 1.00 80.84 A C -ATOM 10973 O ASN B1767 145.668 164.769 122.558 1.00 80.84 A O -ATOM 10974 CB ASN B1767 142.947 164.879 123.061 1.00 80.84 A C -ATOM 10975 CG ASN B1767 143.293 164.506 124.477 1.00 80.84 A C -ATOM 10976 ND2 ASN B1767 142.837 163.342 124.909 1.00 80.84 A N -ATOM 10977 OD1 ASN B1767 143.957 165.260 125.183 1.00 80.84 A O -ATOM 10978 N PRO B1768 145.966 166.978 122.614 1.00 82.46 A N -ATOM 10979 CA PRO B1768 147.407 166.848 122.380 1.00 82.46 A C -ATOM 10980 C PRO B1768 148.146 166.104 123.476 1.00 82.46 A C -ATOM 10981 O PRO B1768 148.935 165.202 123.187 1.00 82.46 A O -ATOM 10982 CB PRO B1768 147.872 168.304 122.289 1.00 82.46 A C -ATOM 10983 CG PRO B1768 146.863 169.066 123.049 1.00 82.46 A C -ATOM 10984 CD PRO B1768 145.564 168.378 122.802 1.00 82.46 A C -ATOM 10985 N ASN B1769 147.908 166.466 124.735 1.00 84.76 A N -ATOM 10986 CA ASN B1769 148.701 165.903 125.820 1.00 84.76 A C -ATOM 10987 C ASN B1769 148.498 164.407 125.981 1.00 84.76 A C -ATOM 10988 O ASN B1769 149.336 163.749 126.599 1.00 84.76 A O -ATOM 10989 CB ASN B1769 148.381 166.610 127.131 1.00 84.76 A C -ATOM 10990 CG ASN B1769 148.892 168.026 127.159 1.00 84.76 A C -ATOM 10991 ND2 ASN B1769 150.198 168.186 127.001 1.00 84.76 A N -ATOM 10992 OD1 ASN B1769 148.122 168.970 127.314 1.00 84.76 A O -ATOM 10993 N TYR B1770 147.412 163.854 125.449 1.00 83.81 A N -ATOM 10994 CA TYR B1770 147.241 162.410 125.513 1.00 83.81 A C -ATOM 10995 C TYR B1770 148.306 161.695 124.701 1.00 83.81 A C -ATOM 10996 O TYR B1770 148.646 160.548 124.999 1.00 83.81 A O -ATOM 10997 CB TYR B1770 145.851 162.032 125.017 1.00 83.81 A C -ATOM 10998 CG TYR B1770 145.462 160.595 125.253 1.00 83.81 A C -ATOM 10999 CD1 TYR B1770 144.782 160.224 126.397 1.00 83.81 A C -ATOM 11000 CD2 TYR B1770 145.747 159.617 124.318 1.00 83.81 A C -ATOM 11001 CE1 TYR B1770 144.411 158.922 126.611 1.00 83.81 A C -ATOM 11002 CE2 TYR B1770 145.381 158.311 124.524 1.00 83.81 A C -ATOM 11003 CZ TYR B1770 144.713 157.969 125.672 1.00 83.81 A C -ATOM 11004 OH TYR B1770 144.344 156.665 125.880 1.00 83.81 A O -ATOM 11005 N TYR B1771 148.843 162.350 123.678 1.00 83.87 A N -ATOM 11006 CA TYR B1771 149.857 161.764 122.814 1.00 83.87 A C -ATOM 11007 C TYR B1771 151.210 162.445 122.981 1.00 83.87 A C -ATOM 11008 O TYR B1771 152.013 162.472 122.048 1.00 83.87 A O -ATOM 11009 CB TYR B1771 149.409 161.826 121.359 1.00 83.87 A C -ATOM 11010 CG TYR B1771 148.024 161.285 121.135 1.00 83.87 A C -ATOM 11011 CD1 TYR B1771 147.791 159.922 121.104 1.00 83.87 A C -ATOM 11012 CD2 TYR B1771 146.952 162.135 120.953 1.00 83.87 A C -ATOM 11013 CE1 TYR B1771 146.532 159.425 120.899 1.00 83.87 A C -ATOM 11014 CE2 TYR B1771 145.690 161.646 120.746 1.00 83.87 A C -ATOM 11015 CZ TYR B1771 145.485 160.291 120.721 1.00 83.87 A C -ATOM 11016 OH TYR B1771 144.223 159.798 120.516 1.00 83.87 A O -ATOM 11017 N ASN B1772 151.461 163.012 124.157 1.00 87.63 A N -ATOM 11018 CA ASN B1772 152.702 163.696 124.513 1.00 87.63 A C -ATOM 11019 C ASN B1772 152.978 164.923 123.662 1.00 87.63 A C -ATOM 11020 O ASN B1772 154.106 165.424 123.660 1.00 87.63 A O -ATOM 11021 CB ASN B1772 153.907 162.757 124.449 1.00 87.63 A C -ATOM 11022 CG ASN B1772 153.798 161.618 125.424 1.00 87.63 A C -ATOM 11023 ND2 ASN B1772 153.645 160.409 124.904 1.00 87.63 A N -ATOM 11024 OD1 ASN B1772 153.853 161.818 126.635 1.00 87.63 A O -ATOM 11025 N LEU B1773 151.988 165.420 122.930 1.00 89.29 A N -ATOM 11026 CA LEU B1773 152.173 166.648 122.172 1.00 89.29 A C -ATOM 11027 C LEU B1773 152.299 167.835 123.114 1.00 89.29 A C -ATOM 11028 O LEU B1773 151.610 167.914 124.133 1.00 89.29 A O -ATOM 11029 CB LEU B1773 151.002 166.870 121.220 1.00 89.29 A C -ATOM 11030 CG LEU B1773 151.146 166.385 119.783 1.00 89.29 A C -ATOM 11031 CD1 LEU B1773 152.218 167.179 119.086 1.00 89.29 A C -ATOM 11032 CD2 LEU B1773 151.482 164.918 119.762 1.00 89.29 A C -ATOM 11033 N GLN B1774 153.183 168.767 122.769 1.00 96.27 A N -ATOM 11034 CA GLN B1774 153.323 169.977 123.567 1.00 96.27 A C -ATOM 11035 C GLN B1774 152.405 171.087 123.075 1.00 96.27 A C -ATOM 11036 O GLN B1774 151.674 171.689 123.867 1.00 96.27 A O -ATOM 11037 CB GLN B1774 154.775 170.458 123.556 1.00 96.27 A C -ATOM 11038 CG GLN B1774 155.691 169.698 124.494 1.00 96.27 A C -ATOM 11039 CD GLN B1774 156.085 168.342 123.954 1.00 96.27 A C -ATOM 11040 NE2 GLN B1774 156.600 167.486 124.828 1.00 96.27 A N -ATOM 11041 OE1 GLN B1774 155.932 168.064 122.765 1.00 96.27 A O -ATOM 11042 N GLY B1775 152.430 171.370 121.775 1.00 96.26 A N -ATOM 11043 CA GLY B1775 151.636 172.425 121.196 1.00 96.26 A C -ATOM 11044 C GLY B1775 150.467 171.901 120.386 1.00 96.26 A C -ATOM 11045 O GLY B1775 150.170 170.705 120.357 1.00 96.26 A O -ATOM 11046 N ILE B1776 149.793 172.832 119.721 1.00 96.50 A N -ATOM 11047 CA ILE B1776 148.667 172.507 118.853 1.00 96.50 A C -ATOM 11048 C ILE B1776 148.856 173.022 117.438 1.00 96.50 A C -ATOM 11049 O ILE B1776 148.051 172.681 116.559 1.00 96.50 A O -ATOM 11050 CB ILE B1776 147.341 173.038 119.437 1.00 96.50 A C -ATOM 11051 CG1 ILE B1776 146.169 172.189 118.959 1.00 96.50 A C -ATOM 11052 CG2 ILE B1776 147.131 174.488 119.054 1.00 96.50 A C -ATOM 11053 CD1 ILE B1776 146.292 170.743 119.346 1.00 96.50 A C -ATOM 11054 N SER B1777 149.895 173.810 117.182 1.00103.51 A N -ATOM 11055 CA SER B1777 150.104 174.395 115.870 1.00103.51 A C -ATOM 11056 C SER B1777 150.447 173.318 114.850 1.00103.51 A C -ATOM 11057 O SER B1777 150.829 172.197 115.191 1.00103.51 A O -ATOM 11058 CB SER B1777 151.226 175.430 115.918 1.00103.51 A C -ATOM 11059 OG SER B1777 151.001 176.380 116.943 1.00103.51 A O -ATOM 11060 N HIS B1778 150.304 173.677 113.574 1.00106.76 A N -ATOM 11061 CA HIS B1778 150.657 172.746 112.510 1.00106.76 A C -ATOM 11062 C HIS B1778 152.130 172.371 112.567 1.00106.76 A C -ATOM 11063 O HIS B1778 152.496 171.239 112.231 1.00106.76 A O -ATOM 11064 CB HIS B1778 150.309 173.350 111.152 1.00106.76 A C -ATOM 11065 CG HIS B1778 150.513 172.414 110.003 1.00106.76 A C -ATOM 11066 CD2 HIS B1778 149.843 171.297 109.633 1.00106.76 A C -ATOM 11067 ND1 HIS B1778 151.514 172.586 109.072 1.00106.76 A N -ATOM 11068 CE1 HIS B1778 151.452 171.616 108.177 1.00106.76 A C -ATOM 11069 NE2 HIS B1778 150.447 170.820 108.495 1.00106.76 A N -ATOM 11070 N ARG B1779 152.986 173.300 112.994 1.00103.38 A N -ATOM 11071 CA ARG B1779 154.406 172.997 113.111 1.00103.38 A C -ATOM 11072 C ARG B1779 154.653 171.886 114.117 1.00103.38 A C -ATOM 11073 O ARG B1779 155.429 170.960 113.852 1.00103.38 A O -ATOM 11074 CB ARG B1779 155.173 174.252 113.511 1.00103.38 A C -ATOM 11075 CG ARG B1779 155.689 175.059 112.343 1.00103.38 A C -ATOM 11076 CD ARG B1779 156.962 174.456 111.776 1.00103.38 A C -ATOM 11077 NE ARG B1779 158.035 174.419 112.763 1.00103.38 A N -ATOM 11078 CZ ARG B1779 158.368 173.345 113.464 1.00103.38 A C -ATOM 11079 NH1 ARG B1779 157.738 172.195 113.304 1.00103.38 A N1+ -ATOM 11080 NH2 ARG B1779 159.355 173.429 114.351 1.00103.38 A N -ATOM 11081 N HIS B1780 154.008 171.962 115.281 1.00 99.58 A N -ATOM 11082 CA HIS B1780 154.201 170.932 116.293 1.00 99.58 A C -ATOM 11083 C HIS B1780 153.703 169.582 115.804 1.00 99.58 A C -ATOM 11084 O HIS B1780 154.344 168.552 116.042 1.00 99.58 A O -ATOM 11085 CB HIS B1780 153.490 171.322 117.583 1.00 99.58 A C -ATOM 11086 CG HIS B1780 154.084 172.513 118.265 1.00 99.58 A C -ATOM 11087 CD2 HIS B1780 155.335 172.744 118.727 1.00 99.58 A C -ATOM 11088 ND1 HIS B1780 153.355 173.647 118.549 1.00 99.58 A N -ATOM 11089 CE1 HIS B1780 154.132 174.527 119.153 1.00 99.58 A C -ATOM 11090 NE2 HIS B1780 155.338 174.004 119.274 1.00 99.58 A N -ATOM 11091 N LEU B1781 152.558 169.564 115.123 1.00 94.84 A N -ATOM 11092 CA LEU B1781 152.029 168.304 114.617 1.00 94.84 A C -ATOM 11093 C LEU B1781 152.956 167.703 113.571 1.00 94.84 A C -ATOM 11094 O LEU B1781 153.210 166.493 113.579 1.00 94.84 A O -ATOM 11095 CB LEU B1781 150.632 168.517 114.045 1.00 94.84 A C -ATOM 11096 CG LEU B1781 149.823 167.258 113.759 1.00 94.84 A C -ATOM 11097 CD1 LEU B1781 149.825 166.369 114.973 1.00 94.84 A C -ATOM 11098 CD2 LEU B1781 148.408 167.630 113.400 1.00 94.84 A C -ATOM 11099 N SER B1782 153.476 168.531 112.662 1.00 98.93 A N -ATOM 11100 CA SER B1782 154.404 168.023 111.659 1.00 98.93 A C -ATOM 11101 C SER B1782 155.668 167.480 112.306 1.00 98.93 A C -ATOM 11102 O SER B1782 156.171 166.424 111.910 1.00 98.93 A O -ATOM 11103 CB SER B1782 154.747 169.114 110.650 1.00 98.93 A C -ATOM 11104 OG SER B1782 153.596 169.513 109.930 1.00 98.93 A O -ATOM 11105 N ASP B1783 156.196 168.187 113.306 1.00 97.01 A N -ATOM 11106 CA ASP B1783 157.387 167.699 113.989 1.00 97.01 A C -ATOM 11107 C ASP B1783 157.120 166.371 114.677 1.00 97.01 A C -ATOM 11108 O ASP B1783 157.955 165.461 114.627 1.00 97.01 A O -ATOM 11109 CB ASP B1783 157.880 168.730 114.996 1.00 97.01 A C -ATOM 11110 CG ASP B1783 158.932 169.642 114.420 1.00 97.01 A C -ATOM 11111 OD1 ASP B1783 159.433 169.350 113.315 1.00 97.01 A O -ATOM 11112 OD2 ASP B1783 159.255 170.658 115.069 1.00 97.01 A O1- -ATOM 11113 N HIS B1784 155.965 166.237 115.329 1.00 91.00 A N -ATOM 11114 CA HIS B1784 155.669 164.986 116.016 1.00 91.00 A C -ATOM 11115 C HIS B1784 155.509 163.837 115.032 1.00 91.00 A C -ATOM 11116 O HIS B1784 156.011 162.734 115.276 1.00 91.00 A O -ATOM 11117 CB HIS B1784 154.420 165.129 116.871 1.00 91.00 A C -ATOM 11118 CG HIS B1784 154.191 163.971 117.788 1.00 91.00 A C -ATOM 11119 CD2 HIS B1784 154.771 163.638 118.964 1.00 91.00 A C -ATOM 11120 ND1 HIS B1784 153.270 162.983 117.522 1.00 91.00 A N -ATOM 11121 CE1 HIS B1784 153.288 162.094 118.499 1.00 91.00 A C -ATOM 11122 NE2 HIS B1784 154.191 162.469 119.385 1.00 91.00 A N -ATOM 11123 N LEU B1785 154.813 164.068 113.917 1.00 90.28 A N -ATOM 11124 CA LEU B1785 154.672 163.009 112.923 1.00 90.28 A C -ATOM 11125 C LEU B1785 156.023 162.610 112.355 1.00 90.28 A C -ATOM 11126 O LEU B1785 156.307 161.418 112.185 1.00 90.28 A O -ATOM 11127 CB LEU B1785 153.738 163.447 111.800 1.00 90.28 A C -ATOM 11128 CG LEU B1785 152.273 163.033 111.906 1.00 90.28 A C -ATOM 11129 CD1 LEU B1785 151.612 163.750 113.048 1.00 90.28 A C -ATOM 11130 CD2 LEU B1785 151.551 163.335 110.612 1.00 90.28 A C -ATOM 11131 N SER B1786 156.870 163.594 112.049 1.00 91.21 A N -ATOM 11132 CA SER B1786 158.185 163.284 111.510 1.00 91.21 A C -ATOM 11133 C SER B1786 159.008 162.476 112.500 1.00 91.21 A C -ATOM 11134 O SER B1786 159.639 161.483 112.127 1.00 91.21 A O -ATOM 11135 CB SER B1786 158.911 164.571 111.135 1.00 91.21 A C -ATOM 11136 OG SER B1786 160.265 164.307 110.825 1.00 91.21 A O -ATOM 11137 N GLU B1787 158.999 162.871 113.773 1.00 94.46 A N -ATOM 11138 CA GLU B1787 159.769 162.136 114.769 1.00 94.46 A C -ATOM 11139 C GLU B1787 159.245 160.715 114.933 1.00 94.46 A C -ATOM 11140 O GLU B1787 160.028 159.764 115.051 1.00 94.46 A O -ATOM 11141 CB GLU B1787 159.741 162.884 116.099 1.00 94.46 A C -ATOM 11142 CG GLU B1787 160.824 162.470 117.071 1.00 94.46 A C -ATOM 11143 CD GLU B1787 160.479 161.206 117.826 1.00 94.46 A C -ATOM 11144 OE1 GLU B1787 159.278 160.875 117.916 1.00 94.46 A O -ATOM 11145 OE2 GLU B1787 161.410 160.543 118.328 1.00 94.46 A O1- -ATOM 11146 N LEU B1788 157.922 160.549 114.941 1.00 92.10 A N -ATOM 11147 CA LEU B1788 157.342 159.223 115.124 1.00 92.10 A C -ATOM 11148 C LEU B1788 157.686 158.301 113.962 1.00 92.10 A C -ATOM 11149 O LEU B1788 158.108 157.152 114.165 1.00 92.10 A O -ATOM 11150 CB LEU B1788 155.833 159.350 115.285 1.00 92.10 A C -ATOM 11151 CG LEU B1788 155.024 158.082 115.492 1.00 92.10 A C -ATOM 11152 CD1 LEU B1788 155.564 157.329 116.681 1.00 92.10 A C -ATOM 11153 CD2 LEU B1788 153.581 158.466 115.715 1.00 92.10 A C -ATOM 11154 N VAL B1789 157.512 158.783 112.733 1.00 89.17 A N -ATOM 11155 CA VAL B1789 157.831 157.942 111.588 1.00 89.17 A C -ATOM 11156 C VAL B1789 159.326 157.660 111.538 1.00 89.17 A C -ATOM 11157 O VAL B1789 159.748 156.566 111.149 1.00 89.17 A O -ATOM 11158 CB VAL B1789 157.318 158.574 110.285 1.00 89.17 A C -ATOM 11159 CG1 VAL B1789 158.056 159.847 109.974 1.00 89.17 A C -ATOM 11160 CG2 VAL B1789 157.476 157.601 109.152 1.00 89.17 A C -ATOM 11161 N GLU B1790 160.151 158.624 111.951 1.00 93.97 A N -ATOM 11162 CA GLU B1790 161.586 158.385 111.986 1.00 93.97 A C -ATOM 11163 C GLU B1790 161.930 157.270 112.962 1.00 93.97 A C -ATOM 11164 O GLU B1790 162.726 156.384 112.641 1.00 93.97 A O -ATOM 11165 CB GLU B1790 162.318 159.668 112.356 1.00 93.97 A C -ATOM 11166 CG GLU B1790 163.818 159.564 112.242 1.00 93.97 A C -ATOM 11167 CD GLU B1790 164.280 159.527 110.805 1.00 93.97 A C -ATOM 11168 OE1 GLU B1790 163.550 160.045 109.934 1.00 93.97 A O -ATOM 11169 OE2 GLU B1790 165.371 158.979 110.547 1.00 93.97 A O1- -ATOM 11170 N GLN B1791 161.335 157.291 114.156 1.00 94.65 A N -ATOM 11171 CA GLN B1791 161.602 156.233 115.127 1.00 94.65 A C -ATOM 11172 C GLN B1791 161.172 154.876 114.592 1.00 94.65 A C -ATOM 11173 O GLN B1791 161.902 153.884 114.715 1.00 94.65 A O -ATOM 11174 CB GLN B1791 160.895 156.525 116.445 1.00 94.65 A C -ATOM 11175 CG GLN B1791 161.696 157.363 117.412 1.00 94.65 A C -ATOM 11176 CD GLN B1791 161.000 157.514 118.746 1.00 94.65 A C -ATOM 11177 NE2 GLN B1791 161.492 158.430 119.572 1.00 94.65 A N -ATOM 11178 OE1 GLN B1791 160.026 156.818 119.031 1.00 94.65 A O -ATOM 11179 N THR B1792 159.980 154.808 114.001 1.00 91.56 A N -ATOM 11180 CA THR B1792 159.496 153.520 113.517 1.00 91.56 A C -ATOM 11181 C THR B1792 160.381 152.977 112.403 1.00 91.56 A C -ATOM 11182 O THR B1792 160.747 151.793 112.408 1.00 91.56 A O -ATOM 11183 CB THR B1792 158.059 153.642 113.041 1.00 91.56 A C -ATOM 11184 CG2 THR B1792 157.560 152.298 112.589 1.00 91.56 A C -ATOM 11185 OG1 THR B1792 157.243 154.102 114.123 1.00 91.56 A O -ATOM 11186 N LEU B1793 160.748 153.826 111.444 1.00 90.39 A N -ATOM 11187 CA LEU B1793 161.602 153.357 110.363 1.00 90.39 A C -ATOM 11188 C LEU B1793 162.990 152.991 110.866 1.00 90.39 A C -ATOM 11189 O LEU B1793 163.603 152.052 110.348 1.00 90.39 A O -ATOM 11190 CB LEU B1793 161.683 154.409 109.264 1.00 90.39 A C -ATOM 11191 CG LEU B1793 160.362 154.625 108.534 1.00 90.39 A C -ATOM 11192 CD1 LEU B1793 160.559 155.516 107.332 1.00 90.39 A C -ATOM 11193 CD2 LEU B1793 159.783 153.296 108.115 1.00 90.39 A C -ATOM 11194 N SER B1794 163.502 153.702 111.872 1.00 93.10 A N -ATOM 11195 CA SER B1794 164.784 153.319 112.450 1.00 93.10 A C -ATOM 11196 C SER B1794 164.709 151.941 113.088 1.00 93.10 A C -ATOM 11197 O SER B1794 165.620 151.124 112.918 1.00 93.10 A O -ATOM 11198 CB SER B1794 165.235 154.357 113.472 1.00 93.10 A C -ATOM 11199 OG SER B1794 166.423 153.943 114.119 1.00 93.10 A O -ATOM 11200 N ASP B1795 163.627 151.656 113.816 1.00 93.90 A N -ATOM 11201 CA ASP B1795 163.476 150.322 114.389 1.00 93.90 A C -ATOM 11202 C ASP B1795 163.434 149.259 113.301 1.00 93.90 A C -ATOM 11203 O ASP B1795 164.102 148.219 113.406 1.00 93.90 A O -ATOM 11204 CB ASP B1795 162.212 150.250 115.242 1.00 93.90 A C -ATOM 11205 CG ASP B1795 162.273 151.154 116.445 1.00 93.90 A C -ATOM 11206 OD1 ASP B1795 163.234 151.941 116.547 1.00 93.90 A O -ATOM 11207 OD2 ASP B1795 161.361 151.074 117.293 1.00 93.90 A O1- -ATOM 11208 N LEU B1796 162.662 149.504 112.242 1.00 93.44 A N -ATOM 11209 CA LEU B1796 162.562 148.505 111.185 1.00 93.44 A C -ATOM 11210 C LEU B1796 163.905 148.278 110.507 1.00 93.44 A C -ATOM 11211 O LEU B1796 164.257 147.138 110.186 1.00 93.44 A O -ATOM 11212 CB LEU B1796 161.500 148.906 110.167 1.00 93.44 A C -ATOM 11213 CG LEU B1796 160.061 148.757 110.649 1.00 93.44 A C -ATOM 11214 CD1 LEU B1796 159.157 148.520 109.472 1.00 93.44 A C -ATOM 11215 CD2 LEU B1796 159.941 147.619 111.629 1.00 93.44 A C -ATOM 11216 N GLU B1797 164.671 149.346 110.277 1.00 98.20 A N -ATOM 11217 CA GLU B1797 166.010 149.169 109.725 1.00 98.20 A C -ATOM 11218 C GLU B1797 166.889 148.373 110.674 1.00 98.20 A C -ATOM 11219 O GLU B1797 167.692 147.540 110.240 1.00 98.20 A O -ATOM 11220 CB GLU B1797 166.655 150.520 109.431 1.00 98.20 A C -ATOM 11221 CG GLU B1797 168.104 150.403 108.992 1.00 98.20 A C -ATOM 11222 CD GLU B1797 168.896 151.674 109.224 1.00 98.20 A C -ATOM 11223 OE1 GLU B1797 168.321 152.651 109.746 1.00 98.20 A O -ATOM 11224 OE2 GLU B1797 170.098 151.694 108.888 1.00 98.20 A O1- -ATOM 11225 N GLN B1798 166.752 148.619 111.975 1.00 96.50 A N -ATOM 11226 CA GLN B1798 167.567 147.907 112.948 1.00 96.50 A C -ATOM 11227 C GLN B1798 167.283 146.412 112.915 1.00 96.50 A C -ATOM 11228 O GLN B1798 168.199 145.597 113.058 1.00 96.50 A O -ATOM 11229 CB GLN B1798 167.325 148.478 114.342 1.00 96.50 A C -ATOM 11230 CG GLN B1798 168.548 148.471 115.227 1.00 96.50 A C -ATOM 11231 CD GLN B1798 169.659 149.376 114.718 1.00 96.50 A C -ATOM 11232 NE2 GLN B1798 170.810 149.311 115.373 1.00 96.50 A N -ATOM 11233 OE1 GLN B1798 169.488 150.127 113.755 1.00 96.50 A O -ATOM 11234 N SER B1799 166.025 146.032 112.718 1.00 92.51 A N -ATOM 11235 CA SER B1799 165.683 144.620 112.629 1.00 92.51 A C -ATOM 11236 C SER B1799 165.916 144.033 111.243 1.00 92.51 A C -ATOM 11237 O SER B1799 165.547 142.882 111.007 1.00 92.51 A O -ATOM 11238 CB SER B1799 164.228 144.403 113.037 1.00 92.51 A C -ATOM 11239 OG SER B1799 164.045 144.758 114.390 1.00 92.51 A O -ATOM 11240 N LYS B1800 166.501 144.796 110.325 1.00 93.15 A N -ATOM 11241 CA LYS B1800 166.757 144.397 108.945 1.00 93.15 A C -ATOM 11242 C LYS B1800 165.490 144.087 108.165 1.00 93.15 A C -ATOM 11243 O LYS B1800 165.567 143.431 107.123 1.00 93.15 A O -ATOM 11244 CB LYS B1800 167.704 143.197 108.852 1.00 93.15 A C -ATOM 11245 CG LYS B1800 169.173 143.565 108.871 1.00 93.15 A C -ATOM 11246 CD LYS B1800 169.658 143.815 110.282 1.00 93.15 A C -ATOM 11247 CE LYS B1800 171.165 143.983 110.316 1.00 93.15 A C -ATOM 11248 NZ LYS B1800 171.675 144.042 111.711 1.00 93.15 A N1+ -ATOM 11249 N CYS B1801 164.327 144.533 108.633 1.00 93.65 A N -ATOM 11250 CA CYS B1801 163.118 144.360 107.838 1.00 93.65 A C -ATOM 11251 C CYS B1801 163.144 145.240 106.596 1.00 93.65 A C -ATOM 11252 O CYS B1801 162.719 144.815 105.516 1.00 93.65 A O -ATOM 11253 CB CYS B1801 161.880 144.655 108.680 1.00 93.65 A C -ATOM 11254 SG CYS B1801 161.567 143.446 109.980 1.00 93.65 A S -ATOM 11255 N ILE B1802 163.639 146.470 106.724 1.00 94.38 A N -ATOM 11256 CA ILE B1802 163.679 147.407 105.612 1.00 94.38 A C -ATOM 11257 C ILE B1802 165.089 147.956 105.462 1.00 94.38 A C -ATOM 11258 O ILE B1802 165.895 147.939 106.393 1.00 94.38 A O -ATOM 11259 CB ILE B1802 162.687 148.570 105.783 1.00 94.38 A C -ATOM 11260 CG1 ILE B1802 163.148 149.491 106.904 1.00 94.38 A C -ATOM 11261 CG2 ILE B1802 161.304 148.049 106.084 1.00 94.38 A C -ATOM 11262 CD1 ILE B1802 162.290 150.714 107.064 1.00 94.38 A C -ATOM 11263 N SER B1803 165.373 148.452 104.266 1.00 96.48 A N -ATOM 11264 CA SER B1803 166.647 149.072 103.941 1.00 96.48 A C -ATOM 11265 C SER B1803 166.409 150.549 103.678 1.00 96.48 A C -ATOM 11266 O SER B1803 165.601 150.904 102.813 1.00 96.48 A O -ATOM 11267 CB SER B1803 167.283 148.408 102.724 1.00 96.48 A C -ATOM 11268 OG SER B1803 168.397 149.151 102.272 1.00 96.48 A O -ATOM 11269 N ILE B1804 167.117 151.402 104.410 1.00103.44 A N -ATOM 11270 CA ILE B1804 166.980 152.849 104.297 1.00103.44 A C -ATOM 11271 C ILE B1804 168.206 153.383 103.578 1.00103.44 A C -ATOM 11272 O ILE B1804 169.336 153.205 104.048 1.00103.44 A O -ATOM 11273 CB ILE B1804 166.825 153.513 105.670 1.00103.44 A C -ATOM 11274 CG1 ILE B1804 165.563 153.012 106.359 1.00103.44 A C -ATOM 11275 CG2 ILE B1804 166.774 155.009 105.516 1.00103.44 A C -ATOM 11276 CD1 ILE B1804 165.332 153.640 107.702 1.00103.44 A C -ATOM 11277 N GLU B1805 167.988 154.047 102.450 1.00116.14 A N -ATOM 11278 CA GLU B1805 169.070 154.581 101.639 1.00116.14 A C -ATOM 11279 C GLU B1805 168.920 156.087 101.489 1.00116.14 A C -ATOM 11280 O GLU B1805 167.809 156.599 101.302 1.00116.14 A O -ATOM 11281 CB GLU B1805 169.109 153.911 100.265 1.00116.14 A C -ATOM 11282 CG GLU B1805 167.769 153.845 99.567 1.00116.14 A C -ATOM 11283 CD GLU B1805 167.769 152.871 98.406 1.00116.14 A C -ATOM 11284 OE1 GLU B1805 168.784 152.167 98.221 1.00116.14 A O -ATOM 11285 OE2 GLU B1805 166.756 152.806 97.680 1.00116.14 A O1- -ATOM 11286 N ASP B1806 170.052 156.786 101.591 1.00120.69 A N -ATOM 11287 CA ASP B1806 170.131 158.243 101.520 1.00120.69 A C -ATOM 11288 C ASP B1806 169.312 158.919 102.608 1.00120.69 A C -ATOM 11289 O ASP B1806 168.983 160.103 102.493 1.00120.69 A O -ATOM 11290 CB ASP B1806 169.700 158.759 100.144 1.00120.69 A C -ATOM 11291 CG ASP B1806 170.612 158.285 99.036 1.00120.69 A C -ATOM 11292 OD1 ASP B1806 171.835 158.209 99.268 1.00120.69 A O -ATOM 11293 OD2 ASP B1806 170.105 157.985 97.935 1.00120.69 A O1- -ATOM 11294 N GLU B1807 168.961 158.180 103.657 1.00116.70 A N -ATOM 11295 CA GLU B1807 168.091 158.640 104.734 1.00116.70 A C -ATOM 11296 C GLU B1807 166.736 159.110 104.229 1.00116.70 A C -ATOM 11297 O GLU B1807 165.969 159.711 104.988 1.00116.70 A O -ATOM 11298 CB GLU B1807 168.754 159.745 105.563 1.00116.70 A C -ATOM 11299 CG GLU B1807 169.716 159.223 106.612 1.00116.70 A C -ATOM 11300 CD GLU B1807 169.031 158.346 107.643 1.00116.70 A C -ATOM 11301 OE1 GLU B1807 167.834 158.570 107.922 1.00116.70 A O -ATOM 11302 OE2 GLU B1807 169.690 157.428 108.175 1.00116.70 A O1- -ATOM 11303 N MET B1808 166.422 158.852 102.965 1.00112.94 A N -ATOM 11304 CA MET B1808 165.177 159.295 102.358 1.00112.94 A C -ATOM 11305 C MET B1808 164.332 158.140 101.851 1.00112.94 A C -ATOM 11306 O MET B1808 163.128 158.099 102.121 1.00112.94 A O -ATOM 11307 CB MET B1808 165.478 160.271 101.211 1.00112.94 A C -ATOM 11308 CG MET B1808 164.258 160.971 100.653 1.00112.94 A C -ATOM 11309 SD MET B1808 163.449 162.024 101.871 1.00112.94 A S -ATOM 11310 CE MET B1808 161.914 161.136 102.105 1.00112.94 A C -ATOM 11311 N ASP B1809 164.922 157.194 101.130 1.00110.57 A N -ATOM 11312 CA ASP B1809 164.158 156.125 100.507 1.00110.57 A C -ATOM 11313 C ASP B1809 164.188 154.864 101.358 1.00110.57 A C -ATOM 11314 O ASP B1809 165.172 154.576 102.041 1.00110.57 A O -ATOM 11315 CB ASP B1809 164.694 155.816 99.111 1.00110.57 A C -ATOM 11316 CG ASP B1809 164.624 157.008 98.192 1.00110.57 A C -ATOM 11317 OD1 ASP B1809 164.286 158.106 98.678 1.00110.57 A O -ATOM 11318 OD2 ASP B1809 164.901 156.850 96.986 1.00110.57 A O1- -ATOM 11319 N VAL B1810 163.096 154.109 101.301 1.00 98.75 A N -ATOM 11320 CA VAL B1810 162.966 152.854 102.028 1.00 98.75 A C -ATOM 11321 C VAL B1810 162.576 151.758 101.051 1.00 98.75 A C -ATOM 11322 O VAL B1810 161.750 151.972 100.158 1.00 98.75 A O -ATOM 11323 CB VAL B1810 161.931 152.955 103.164 1.00 98.75 A C -ATOM 11324 CG1 VAL B1810 162.453 153.836 104.269 1.00 98.75 A C -ATOM 11325 CG2 VAL B1810 160.638 153.511 102.634 1.00 98.75 A C -ATOM 11326 N ALA B1811 163.181 150.588 101.215 1.00 94.14 A N -ATOM 11327 CA ALA B1811 162.896 149.426 100.393 1.00 94.14 A C -ATOM 11328 C ALA B1811 162.682 148.210 101.279 1.00 94.14 A C -ATOM 11329 O ALA B1811 163.234 148.135 102.377 1.00 94.14 A O -ATOM 11330 CB ALA B1811 164.040 149.147 99.409 1.00 94.14 A C -ATOM 11331 N PRO B1812 161.879 147.248 100.834 1.00 88.33 A N -ATOM 11332 CA PRO B1812 161.619 146.067 101.663 1.00 88.33 A C -ATOM 11333 C PRO B1812 162.734 145.045 101.517 1.00 88.33 A C -ATOM 11334 O PRO B1812 163.182 144.750 100.406 1.00 88.33 A O -ATOM 11335 CB PRO B1812 160.299 145.533 101.106 1.00 88.33 A C -ATOM 11336 CG PRO B1812 160.344 145.922 99.674 1.00 88.33 A C -ATOM 11337 CD PRO B1812 161.063 147.246 99.610 1.00 88.33 A C -ATOM 11338 N LEU B1813 163.189 144.513 102.645 1.00 94.98 A N -ATOM 11339 CA LEU B1813 164.172 143.445 102.641 1.00 94.98 A C -ATOM 11340 C LEU B1813 163.464 142.101 102.785 1.00 94.98 A C -ATOM 11341 O LEU B1813 162.237 142.024 102.878 1.00 94.98 A O -ATOM 11342 CB LEU B1813 165.202 143.660 103.747 1.00 94.98 A C -ATOM 11343 CG LEU B1813 166.154 144.834 103.531 1.00 94.98 A C -ATOM 11344 CD1 LEU B1813 167.075 145.001 104.720 1.00 94.98 A C -ATOM 11345 CD2 LEU B1813 166.962 144.632 102.269 1.00 94.98 A C -ATOM 11346 N ASN B1814 164.245 141.021 102.800 1.00 96.54 A N -ATOM 11347 CA ASN B1814 163.657 139.686 102.802 1.00 96.54 A C -ATOM 11348 C ASN B1814 162.927 139.399 104.107 1.00 96.54 A C -ATOM 11349 O ASN B1814 161.819 138.845 104.103 1.00 96.54 A O -ATOM 11350 CB ASN B1814 164.738 138.642 102.543 1.00 96.54 A C -ATOM 11351 CG ASN B1814 164.175 137.248 102.422 1.00 96.54 A C -ATOM 11352 ND2 ASN B1814 163.173 137.090 101.567 1.00 96.54 A N -ATOM 11353 OD1 ASN B1814 164.621 136.323 103.101 1.00 96.54 A O -ATOM 11354 N LEU B1815 163.536 139.757 105.238 1.00 94.28 A N -ATOM 11355 CA LEU B1815 162.896 139.516 106.525 1.00 94.28 A C -ATOM 11356 C LEU B1815 161.554 140.222 106.602 1.00 94.28 A C -ATOM 11357 O LEU B1815 160.595 139.694 107.174 1.00 94.28 A O -ATOM 11358 CB LEU B1815 163.802 139.974 107.667 1.00 94.28 A C -ATOM 11359 CG LEU B1815 164.944 139.070 108.133 1.00 94.28 A C -ATOM 11360 CD1 LEU B1815 164.391 137.735 108.570 1.00 94.28 A C -ATOM 11361 CD2 LEU B1815 166.012 138.890 107.063 1.00 94.28 A C -ATOM 11362 N GLY B1816 161.467 141.420 106.029 1.00 91.23 A N -ATOM 11363 CA GLY B1816 160.196 142.117 106.001 1.00 91.23 A C -ATOM 11364 C GLY B1816 159.151 141.378 105.195 1.00 91.23 A C -ATOM 11365 O GLY B1816 157.986 141.310 105.589 1.00 91.23 A O -ATOM 11366 N MET B1817 159.552 140.815 104.055 1.00 95.04 A N -ATOM 11367 CA MET B1817 158.607 140.065 103.239 1.00 95.04 A C -ATOM 11368 C MET B1817 158.112 138.831 103.973 1.00 95.04 A C -ATOM 11369 O MET B1817 156.924 138.499 103.908 1.00 95.04 A O -ATOM 11370 CB MET B1817 159.247 139.687 101.906 1.00 95.04 A C -ATOM 11371 CG MET B1817 159.453 140.871 100.983 1.00 95.04 A C -ATOM 11372 SD MET B1817 160.058 140.422 99.349 1.00 95.04 A S -ATOM 11373 CE MET B1817 161.714 139.868 99.732 1.00 95.04 A C -ATOM 11374 N ILE B1818 159.002 138.141 104.684 1.00 91.90 A N -ATOM 11375 CA ILE B1818 158.567 136.990 105.467 1.00 91.90 A C -ATOM 11376 C ILE B1818 157.621 137.423 106.576 1.00 91.90 A C -ATOM 11377 O ILE B1818 156.604 136.771 106.832 1.00 91.90 A O -ATOM 11378 CB ILE B1818 159.780 136.233 106.027 1.00 91.90 A C -ATOM 11379 CG1 ILE B1818 160.566 135.591 104.889 1.00 91.90 A C -ATOM 11380 CG2 ILE B1818 159.323 135.184 107.008 1.00 91.90 A C -ATOM 11381 CD1 ILE B1818 161.740 134.775 105.350 1.00 91.90 A C -ATOM 11382 N ALA B1819 157.941 138.523 107.258 1.00 90.30 A N -ATOM 11383 CA ALA B1819 157.102 138.981 108.358 1.00 90.30 A C -ATOM 11384 C ALA B1819 155.717 139.377 107.873 1.00 90.30 A C -ATOM 11385 O ALA B1819 154.713 139.085 108.530 1.00 90.30 A O -ATOM 11386 CB ALA B1819 157.769 140.152 109.072 1.00 90.30 A C -ATOM 11387 N ALA B1820 155.641 140.057 106.734 1.00 88.33 A N -ATOM 11388 CA ALA B1820 154.349 140.496 106.230 1.00 88.33 A C -ATOM 11389 C ALA B1820 153.561 139.359 105.602 1.00 88.33 A C -ATOM 11390 O ALA B1820 152.329 139.358 105.668 1.00 88.33 A O -ATOM 11391 CB ALA B1820 154.533 141.619 105.213 1.00 88.33 A C -ATOM 11392 N TYR B1821 154.241 138.395 104.987 1.00 88.07 A N -ATOM 11393 CA TYR B1821 153.537 137.341 104.268 1.00 88.07 A C -ATOM 11394 C TYR B1821 152.722 136.466 105.207 1.00 88.07 A C -ATOM 11395 O TYR B1821 151.599 136.075 104.877 1.00 88.07 A O -ATOM 11396 CB TYR B1821 154.532 136.497 103.487 1.00 88.07 A C -ATOM 11397 CG TYR B1821 153.910 135.363 102.722 1.00 88.07 A C -ATOM 11398 CD1 TYR B1821 153.334 135.574 101.483 1.00 88.07 A C -ATOM 11399 CD2 TYR B1821 153.914 134.076 103.231 1.00 88.07 A C -ATOM 11400 CE1 TYR B1821 152.773 134.539 100.775 1.00 88.07 A C -ATOM 11401 CE2 TYR B1821 153.355 133.034 102.532 1.00 88.07 A C -ATOM 11402 CZ TYR B1821 152.786 133.271 101.305 1.00 88.07 A C -ATOM 11403 OH TYR B1821 152.228 132.230 100.606 1.00 88.07 A O -ATOM 11404 N TYR B1822 153.268 136.140 106.374 1.00 86.63 A N -ATOM 11405 CA TYR B1822 152.586 135.277 107.324 1.00 86.63 A C -ATOM 11406 C TYR B1822 151.853 136.050 108.406 1.00 86.63 A C -ATOM 11407 O TYR B1822 151.368 135.437 109.358 1.00 86.63 A O -ATOM 11408 CB TYR B1822 153.574 134.312 107.973 1.00 86.63 A C -ATOM 11409 CG TYR B1822 154.239 133.373 107.008 1.00 86.63 A C -ATOM 11410 CD1 TYR B1822 153.541 132.322 106.443 1.00 86.63 A C -ATOM 11411 CD2 TYR B1822 155.569 133.530 106.672 1.00 86.63 A C -ATOM 11412 CE1 TYR B1822 154.148 131.459 105.564 1.00 86.63 A C -ATOM 11413 CE2 TYR B1822 156.184 132.674 105.796 1.00 86.63 A C -ATOM 11414 CZ TYR B1822 155.471 131.641 105.244 1.00 86.63 A C -ATOM 11415 OH TYR B1822 156.088 130.786 104.368 1.00 86.63 A O -ATOM 11416 N TYR B1823 151.765 137.370 108.287 1.00 86.97 A N -ATOM 11417 CA TYR B1823 151.090 138.208 109.276 1.00 86.97 A C -ATOM 11418 C TYR B1823 151.663 137.975 110.671 1.00 86.97 A C -ATOM 11419 O TYR B1823 150.949 137.669 111.625 1.00 86.97 A O -ATOM 11420 CB TYR B1823 149.580 137.972 109.254 1.00 86.97 A C -ATOM 11421 CG TYR B1823 148.779 139.081 109.889 1.00 86.97 A C -ATOM 11422 CD1 TYR B1823 148.624 140.296 109.249 1.00 86.97 A C -ATOM 11423 CD2 TYR B1823 148.171 138.909 111.121 1.00 86.97 A C -ATOM 11424 CE1 TYR B1823 147.895 141.313 109.818 1.00 86.97 A C -ATOM 11425 CE2 TYR B1823 147.439 139.921 111.698 1.00 86.97 A C -ATOM 11426 CZ TYR B1823 147.304 141.121 111.040 1.00 86.97 A C -ATOM 11427 OH TYR B1823 146.576 142.137 111.607 1.00 86.97 A O -ATOM 11428 N ILE B1824 152.979 138.120 110.776 1.00 91.87 A N -ATOM 11429 CA ILE B1824 153.716 137.869 112.006 1.00 91.87 A C -ATOM 11430 C ILE B1824 154.296 139.178 112.507 1.00 91.87 A C -ATOM 11431 O ILE B1824 154.787 139.994 111.719 1.00 91.87 A O -ATOM 11432 CB ILE B1824 154.830 136.835 111.784 1.00 91.87 A C -ATOM 11433 CG1 ILE B1824 154.228 135.536 111.287 1.00 91.87 A C -ATOM 11434 CG2 ILE B1824 155.594 136.584 113.059 1.00 91.87 A C -ATOM 11435 CD1 ILE B1824 155.220 134.446 111.210 1.00 91.87 A C -ATOM 11436 N ASN B1825 154.235 139.379 113.819 1.00 95.13 A N -ATOM 11437 CA ASN B1825 154.817 140.567 114.422 1.00 95.13 A C -ATOM 11438 C ASN B1825 156.307 140.632 114.121 1.00 95.13 A C -ATOM 11439 O ASN B1825 156.995 139.609 114.092 1.00 95.13 A O -ATOM 11440 CB ASN B1825 154.577 140.557 115.927 1.00 95.13 A C -ATOM 11441 CG ASN B1825 155.067 141.808 116.597 1.00 95.13 A C -ATOM 11442 ND2 ASN B1825 154.693 142.954 116.047 1.00 95.13 A N -ATOM 11443 OD1 ASN B1825 155.785 141.754 117.593 1.00 95.13 A O -ATOM 11444 N TYR B1826 156.806 141.846 113.883 1.00 92.84 A N -ATOM 11445 CA TYR B1826 158.172 141.992 113.390 1.00 92.84 A C -ATOM 11446 C TYR B1826 159.197 141.605 114.449 1.00 92.84 A C -ATOM 11447 O TYR B1826 160.294 141.135 114.121 1.00 92.84 A O -ATOM 11448 CB TYR B1826 158.401 143.422 112.907 1.00 92.84 A C -ATOM 11449 CG TYR B1826 159.056 144.325 113.917 1.00 92.84 A C -ATOM 11450 CD1 TYR B1826 158.310 144.975 114.885 1.00 92.84 A C -ATOM 11451 CD2 TYR B1826 160.421 144.538 113.892 1.00 92.84 A C -ATOM 11452 CE1 TYR B1826 158.909 145.805 115.801 1.00 92.84 A C -ATOM 11453 CE2 TYR B1826 161.027 145.361 114.800 1.00 92.84 A C -ATOM 11454 CZ TYR B1826 160.271 145.992 115.752 1.00 92.84 A C -ATOM 11455 OH TYR B1826 160.888 146.816 116.658 1.00 92.84 A O -ATOM 11456 N THR B1827 158.866 141.801 115.724 1.00 93.94 A N -ATOM 11457 CA THR B1827 159.789 141.397 116.776 1.00 93.94 A C -ATOM 11458 C THR B1827 160.054 139.903 116.713 1.00 93.94 A C -ATOM 11459 O THR B1827 161.184 139.452 116.928 1.00 93.94 A O -ATOM 11460 CB THR B1827 159.236 141.782 118.145 1.00 93.94 A C -ATOM 11461 CG2 THR B1827 159.150 143.284 118.266 1.00 93.94 A C -ATOM 11462 OG1 THR B1827 157.927 141.224 118.301 1.00 93.94 A O -ATOM 11463 N THR B1828 159.022 139.121 116.407 1.00 95.17 A N -ATOM 11464 CA THR B1828 159.194 137.679 116.320 1.00 95.17 A C -ATOM 11465 C THR B1828 160.154 137.304 115.203 1.00 95.17 A C -ATOM 11466 O THR B1828 161.013 136.434 115.383 1.00 95.17 A O -ATOM 11467 CB THR B1828 157.843 137.009 116.118 1.00 95.17 A C -ATOM 11468 CG2 THR B1828 158.020 135.587 115.645 1.00 95.17 A C -ATOM 11469 OG1 THR B1828 157.128 137.009 117.358 1.00 95.17 A O -ATOM 11470 N ILE B1829 160.032 137.944 114.042 1.00 93.47 A N -ATOM 11471 CA ILE B1829 160.917 137.596 112.937 1.00 93.47 A C -ATOM 11472 C ILE B1829 162.346 138.024 113.249 1.00 93.47 A C -ATOM 11473 O ILE B1829 163.306 137.327 112.898 1.00 93.47 A O -ATOM 11474 CB ILE B1829 160.401 138.188 111.612 1.00 93.47 A C -ATOM 11475 CG1 ILE B1829 161.083 137.501 110.445 1.00 93.47 A C -ATOM 11476 CG2 ILE B1829 160.667 139.658 111.510 1.00 93.47 A C -ATOM 11477 CD1 ILE B1829 160.769 136.059 110.380 1.00 93.47 A C -ATOM 11478 N GLU B1830 162.515 139.158 113.931 1.00 96.18 A N -ATOM 11479 CA GLU B1830 163.858 139.540 114.362 1.00 96.18 A C -ATOM 11480 C GLU B1830 164.445 138.504 115.312 1.00 96.18 A C -ATOM 11481 O GLU B1830 165.620 138.128 115.191 1.00 96.18 A O -ATOM 11482 CB GLU B1830 163.827 140.913 115.027 1.00 96.18 A C -ATOM 11483 CG GLU B1830 164.966 141.157 115.987 1.00 96.18 A C -ATOM 11484 CD GLU B1830 164.829 142.469 116.725 1.00 96.18 A C -ATOM 11485 OE1 GLU B1830 164.997 143.529 116.090 1.00 96.18 A O -ATOM 11486 OE2 GLU B1830 164.535 142.440 117.937 1.00 96.18 A O1- -ATOM 11487 N LEU B1831 163.638 138.024 116.260 1.00 95.27 A N -ATOM 11488 CA LEU B1831 164.110 137.003 117.190 1.00 95.27 A C -ATOM 11489 C LEU B1831 164.490 135.725 116.455 1.00 95.27 A C -ATOM 11490 O LEU B1831 165.511 135.101 116.760 1.00 95.27 A O -ATOM 11491 CB LEU B1831 163.039 136.724 118.242 1.00 95.27 A C -ATOM 11492 CG LEU B1831 163.267 135.498 119.118 1.00 95.27 A C -ATOM 11493 CD1 LEU B1831 164.563 135.636 119.883 1.00 95.27 A C -ATOM 11494 CD2 LEU B1831 162.108 135.329 120.069 1.00 95.27 A C -ATOM 11495 N PHE B1832 163.675 135.320 115.482 1.00 96.46 A N -ATOM 11496 CA PHE B1832 164.004 134.130 114.709 1.00 96.46 A C -ATOM 11497 C PHE B1832 165.320 134.308 113.972 1.00 96.46 A C -ATOM 11498 O PHE B1832 166.150 133.396 113.946 1.00 96.46 A O -ATOM 11499 CB PHE B1832 162.894 133.806 113.715 1.00 96.46 A C -ATOM 11500 CG PHE B1832 161.649 133.277 114.344 1.00 96.46 A C -ATOM 11501 CD1 PHE B1832 161.582 133.046 115.700 1.00 96.46 A C -ATOM 11502 CD2 PHE B1832 160.543 133.005 113.570 1.00 96.46 A C -ATOM 11503 CE1 PHE B1832 160.432 132.560 116.271 1.00 96.46 A C -ATOM 11504 CE2 PHE B1832 159.393 132.521 114.136 1.00 96.46 A C -ATOM 11505 CZ PHE B1832 159.337 132.296 115.485 1.00 96.46 A C -ATOM 11506 N SER B1833 165.528 135.475 113.364 1.00 96.51 A N -ATOM 11507 CA SER B1833 166.769 135.701 112.634 1.00 96.51 A C -ATOM 11508 C SER B1833 167.972 135.653 113.563 1.00 96.51 A C -ATOM 11509 O SER B1833 169.016 135.100 113.203 1.00 96.51 A O -ATOM 11510 CB SER B1833 166.714 137.037 111.906 1.00 96.51 A C -ATOM 11511 OG SER B1833 166.412 138.080 112.812 1.00 96.51 A O -ATOM 11512 N MET B1834 167.854 136.242 114.752 1.00104.01 A N -ATOM 11513 CA MET B1834 168.997 136.282 115.659 1.00104.01 A C -ATOM 11514 C MET B1834 169.300 134.907 116.239 1.00104.01 A C -ATOM 11515 O MET B1834 170.453 134.461 116.235 1.00104.01 A O -ATOM 11516 CB MET B1834 168.749 137.286 116.782 1.00104.01 A C -ATOM 11517 CG MET B1834 168.827 138.736 116.352 1.00104.01 A C -ATOM 11518 SD MET B1834 168.659 139.864 117.747 1.00104.01 A S -ATOM 11519 CE MET B1834 167.083 139.343 118.417 1.00104.01 A C -ATOM 11520 N SER B1835 168.277 134.218 116.745 1.00 99.81 A N -ATOM 11521 CA SER B1835 168.515 133.032 117.560 1.00 99.81 A C -ATOM 11522 C SER B1835 168.863 131.807 116.724 1.00 99.81 A C -ATOM 11523 O SER B1835 169.694 130.993 117.138 1.00 99.81 A O -ATOM 11524 CB SER B1835 167.295 132.745 118.427 1.00 99.81 A C -ATOM 11525 OG SER B1835 167.565 131.685 119.322 1.00 99.81 A O -ATOM 11526 N LEU B1836 168.238 131.645 115.564 1.00101.58 A N -ATOM 11527 CA LEU B1836 168.462 130.452 114.758 1.00101.58 A C -ATOM 11528 C LEU B1836 169.891 130.415 114.233 1.00101.58 A C -ATOM 11529 O LEU B1836 170.415 131.425 113.758 1.00101.58 A O -ATOM 11530 CB LEU B1836 167.475 130.411 113.595 1.00101.58 A C -ATOM 11531 CG LEU B1836 166.030 130.056 113.936 1.00101.58 A C -ATOM 11532 CD1 LEU B1836 165.132 130.374 112.770 1.00101.58 A C -ATOM 11533 CD2 LEU B1836 165.932 128.591 114.268 1.00101.58 A C -ATOM 11534 N ASN B1837 170.520 129.251 114.318 1.00102.99 A N -ATOM 11535 CA ASN B1837 171.850 129.032 113.768 1.00102.99 A C -ATOM 11536 C ASN B1837 171.813 127.816 112.845 1.00102.99 A C -ATOM 11537 O ASN B1837 170.749 127.288 112.522 1.00102.99 A O -ATOM 11538 CB ASN B1837 172.881 128.875 114.887 1.00102.99 A C -ATOM 11539 CG ASN B1837 172.564 127.728 115.820 1.00102.99 A C -ATOM 11540 ND2 ASN B1837 172.586 128.004 117.118 1.00102.99 A N -ATOM 11541 OD1 ASN B1837 172.296 126.608 115.386 1.00102.99 A O -ATOM 11542 N ALA B1838 172.990 127.368 112.424 1.00100.74 A N -ATOM 11543 CA ALA B1838 173.099 126.256 111.492 1.00100.74 A C -ATOM 11544 C ALA B1838 173.161 124.906 112.187 1.00100.74 A C -ATOM 11545 O ALA B1838 173.518 123.912 111.549 1.00100.74 A O -ATOM 11546 CB ALA B1838 174.329 126.432 110.601 1.00100.74 A C -ATOM 11547 N LYS B1839 172.834 124.846 113.475 1.00104.57 A N -ATOM 11548 CA LYS B1839 172.915 123.585 114.198 1.00104.57 A C -ATOM 11549 C LYS B1839 171.761 123.363 115.165 1.00104.57 A C -ATOM 11550 O LYS B1839 171.842 122.449 115.992 1.00104.57 A O -ATOM 11551 CB LYS B1839 174.237 123.495 114.962 1.00104.57 A C -ATOM 11552 CG LYS B1839 175.363 122.863 114.173 1.00104.57 A C -ATOM 11553 CD LYS B1839 176.648 122.846 114.978 1.00104.57 A C -ATOM 11554 CE LYS B1839 177.601 121.789 114.455 1.00104.57 A C -ATOM 11555 NZ LYS B1839 177.765 121.877 112.979 1.00104.57 A N1+ -ATOM 11556 N THR B1840 170.701 124.162 115.109 1.00107.69 A N -ATOM 11557 CA THR B1840 169.598 123.983 116.042 1.00107.69 A C -ATOM 11558 C THR B1840 168.810 122.722 115.715 1.00107.69 A C -ATOM 11559 O THR B1840 168.538 122.424 114.551 1.00107.69 A O -ATOM 11560 CB THR B1840 168.668 125.191 116.011 1.00107.69 A C -ATOM 11561 CG2 THR B1840 169.326 126.388 116.672 1.00107.69 A C -ATOM 11562 OG1 THR B1840 168.351 125.508 114.651 1.00107.69 A O -ATOM 11563 N LYS B1841 168.444 121.980 116.754 1.00110.05 A N -ATOM 11564 CA LYS B1841 167.600 120.804 116.625 1.00110.05 A C -ATOM 11565 C LYS B1841 166.178 121.145 117.066 1.00110.05 A C -ATOM 11566 O LYS B1841 165.845 122.305 117.322 1.00110.05 A O -ATOM 11567 CB LYS B1841 168.171 119.638 117.430 1.00110.05 A C -ATOM 11568 CG LYS B1841 169.274 118.863 116.731 1.00110.05 A C -ATOM 11569 CD LYS B1841 170.600 119.589 116.804 1.00110.05 A C -ATOM 11570 CE LYS B1841 171.713 118.756 116.200 1.00110.05 A C -ATOM 11571 NZ LYS B1841 173.013 119.479 116.221 1.00110.05 A N1+ -ATOM 11572 N VAL B1842 165.325 120.123 117.164 1.00108.91 A N -ATOM 11573 CA VAL B1842 163.924 120.360 117.500 1.00108.91 A C -ATOM 11574 C VAL B1842 163.790 120.976 118.883 1.00108.91 A C -ATOM 11575 O VAL B1842 162.852 121.738 119.139 1.00108.91 A O -ATOM 11576 CB VAL B1842 163.116 119.058 117.386 1.00108.91 A C -ATOM 11577 CG1 VAL B1842 163.015 118.637 115.941 1.00108.91 A C -ATOM 11578 CG2 VAL B1842 163.765 117.972 118.206 1.00108.91 A C -ATOM 11579 N ARG B1843 164.709 120.661 119.795 1.00112.04 A N -ATOM 11580 CA ARG B1843 164.671 121.270 121.119 1.00112.04 A C -ATOM 11581 C ARG B1843 164.821 122.782 121.024 1.00112.04 A C -ATOM 11582 O ARG B1843 164.003 123.542 121.560 1.00112.04 A O -ATOM 11583 CB ARG B1843 165.775 120.676 121.988 1.00112.04 A C -ATOM 11584 CG ARG B1843 165.761 121.139 123.430 1.00112.04 A C -ATOM 11585 CD ARG B1843 167.069 120.793 124.123 1.00112.04 A C -ATOM 11586 NE ARG B1843 166.911 120.694 125.568 1.00112.04 A N -ATOM 11587 CZ ARG B1843 166.822 121.733 126.386 1.00112.04 A C -ATOM 11588 NH1 ARG B1843 166.868 122.975 125.933 1.00112.04 A N1+ -ATOM 11589 NH2 ARG B1843 166.678 121.521 127.691 1.00112.04 A N -ATOM 11590 N GLY B1844 165.860 123.235 120.326 1.00109.83 A N -ATOM 11591 CA GLY B1844 166.058 124.662 120.164 1.00109.83 A C -ATOM 11592 C GLY B1844 164.945 125.313 119.371 1.00109.83 A C -ATOM 11593 O GLY B1844 164.569 126.453 119.640 1.00109.83 A O -ATOM 11594 N LEU B1845 164.409 124.602 118.378 1.00106.92 A N -ATOM 11595 CA LEU B1845 163.310 125.152 117.594 1.00106.92 A C -ATOM 11596 C LEU B1845 162.080 125.379 118.457 1.00106.92 A C -ATOM 11597 O LEU B1845 161.424 126.419 118.352 1.00106.92 A O -ATOM 11598 CB LEU B1845 162.984 124.231 116.425 1.00106.92 A C -ATOM 11599 CG LEU B1845 163.859 124.438 115.195 1.00106.92 A C -ATOM 11600 CD1 LEU B1845 163.680 123.306 114.211 1.00106.92 A C -ATOM 11601 CD2 LEU B1845 163.500 125.752 114.548 1.00106.92 A C -ATOM 11602 N ILE B1846 161.753 124.418 119.319 1.00106.14 A N -ATOM 11603 CA ILE B1846 160.627 124.602 120.226 1.00106.14 A C -ATOM 11604 C ILE B1846 160.896 125.757 121.175 1.00106.14 A C -ATOM 11605 O ILE B1846 160.011 126.579 121.442 1.00106.14 A O -ATOM 11606 CB ILE B1846 160.337 123.300 120.987 1.00106.14 A C -ATOM 11607 CG1 ILE B1846 159.812 122.241 120.024 1.00106.14 A C -ATOM 11608 CG2 ILE B1846 159.325 123.549 122.073 1.00106.14 A C -ATOM 11609 CD1 ILE B1846 159.618 120.893 120.657 1.00106.14 A C -ATOM 11610 N GLU B1847 162.122 125.844 121.694 1.00110.94 A N -ATOM 11611 CA GLU B1847 162.448 126.938 122.602 1.00110.94 A C -ATOM 11612 C GLU B1847 162.290 128.289 121.918 1.00110.94 A C -ATOM 11613 O GLU B1847 161.787 129.245 122.518 1.00110.94 A O -ATOM 11614 CB GLU B1847 163.870 126.773 123.134 1.00110.94 A C -ATOM 11615 CG GLU B1847 164.301 127.866 124.093 1.00110.94 A C -ATOM 11616 CD GLU B1847 163.522 127.846 125.393 1.00110.94 A C -ATOM 11617 OE1 GLU B1847 163.005 126.771 125.767 1.00110.94 A O -ATOM 11618 OE2 GLU B1847 163.426 128.908 126.043 1.00110.94 A O1- -ATOM 11619 N ILE B1848 162.721 128.385 120.661 1.00104.57 A N -ATOM 11620 CA ILE B1848 162.636 129.645 119.932 1.00104.57 A C -ATOM 11621 C ILE B1848 161.188 129.991 119.627 1.00104.57 A C -ATOM 11622 O ILE B1848 160.750 131.129 119.824 1.00104.57 A O -ATOM 11623 CB ILE B1848 163.477 129.569 118.649 1.00104.57 A C -ATOM 11624 CG1 ILE B1848 164.961 129.574 118.991 1.00104.57 A C -ATOM 11625 CG2 ILE B1848 163.163 130.723 117.754 1.00104.57 A C -ATOM 11626 CD1 ILE B1848 165.846 129.446 117.791 1.00104.57 A C -ATOM 11627 N ILE B1849 160.420 129.012 119.149 1.00102.16 A N -ATOM 11628 CA ILE B1849 159.030 129.263 118.787 1.00102.16 A C -ATOM 11629 C ILE B1849 158.231 129.691 120.006 1.00102.16 A C -ATOM 11630 O ILE B1849 157.413 130.614 119.937 1.00102.16 A O -ATOM 11631 CB ILE B1849 158.428 128.016 118.122 1.00102.16 A C -ATOM 11632 CG1 ILE B1849 159.020 127.837 116.730 1.00102.16 A C -ATOM 11633 CG2 ILE B1849 156.928 128.128 118.041 1.00102.16 A C -ATOM 11634 CD1 ILE B1849 158.702 126.513 116.121 1.00102.16 A C -ATOM 11635 N SER B1850 158.464 129.044 121.147 1.00105.46 A N -ATOM 11636 CA SER B1850 157.751 129.425 122.357 1.00105.46 A C -ATOM 11637 C SER B1850 158.084 130.841 122.803 1.00105.46 A C -ATOM 11638 O SER B1850 157.360 131.403 123.628 1.00105.46 A O -ATOM 11639 CB SER B1850 158.065 128.436 123.471 1.00105.46 A C -ATOM 11640 OG SER B1850 159.456 128.188 123.534 1.00105.46 A O -ATOM 11641 N ASN B1851 159.158 131.428 122.286 1.00106.10 A N -ATOM 11642 CA ASN B1851 159.539 132.791 122.625 1.00106.10 A C -ATOM 11643 C ASN B1851 158.926 133.825 121.693 1.00106.10 A C -ATOM 11644 O ASN B1851 159.257 135.009 121.802 1.00106.10 A O -ATOM 11645 CB ASN B1851 161.061 132.936 122.616 1.00106.10 A C -ATOM 11646 CG ASN B1851 161.701 132.422 123.883 1.00106.10 A C -ATOM 11647 ND2 ASN B1851 162.946 131.978 123.777 1.00106.10 A N -ATOM 11648 OD1 ASN B1851 161.087 132.426 124.948 1.00106.10 A O -ATOM 11649 N ALA B1852 158.054 133.411 120.781 1.00104.51 A N -ATOM 11650 CA ALA B1852 157.453 134.345 119.842 1.00104.51 A C -ATOM 11651 C ALA B1852 156.573 135.351 120.571 1.00104.51 A C -ATOM 11652 O ALA B1852 156.050 135.083 121.654 1.00104.51 A O -ATOM 11653 CB ALA B1852 156.633 133.598 118.795 1.00104.51 A C -ATOM 11654 N ALA B1853 156.420 136.527 119.964 1.00105.00 A N -ATOM 11655 CA ALA B1853 155.672 137.597 120.614 1.00105.00 A C -ATOM 11656 C ALA B1853 154.174 137.329 120.612 1.00105.00 A C -ATOM 11657 O ALA B1853 153.453 137.874 121.452 1.00105.00 A O -ATOM 11658 CB ALA B1853 155.969 138.931 119.937 1.00105.00 A C -ATOM 11659 N GLU B1854 153.687 136.503 119.683 1.00106.97 A N -ATOM 11660 CA GLU B1854 152.257 136.234 119.612 1.00106.97 A C -ATOM 11661 C GLU B1854 151.741 135.539 120.859 1.00106.97 A C -ATOM 11662 O GLU B1854 150.532 135.555 121.109 1.00106.97 A O -ATOM 11663 CB GLU B1854 151.929 135.385 118.386 1.00106.97 A C -ATOM 11664 CG GLU B1854 152.038 136.121 117.070 1.00106.97 A C -ATOM 11665 CD GLU B1854 153.468 136.308 116.624 1.00106.97 A C -ATOM 11666 OE1 GLU B1854 154.366 135.698 117.241 1.00106.97 A O -ATOM 11667 OE2 GLU B1854 153.697 137.064 115.657 1.00106.97 A O1- -ATOM 11668 N TYR B1855 152.621 134.931 121.643 1.00107.51 A N -ATOM 11669 CA TYR B1855 152.230 134.258 122.869 1.00107.51 A C -ATOM 11670 C TYR B1855 152.319 135.157 124.091 1.00107.51 A C -ATOM 11671 O TYR B1855 152.086 134.684 125.205 1.00107.51 A O -ATOM 11672 CB TYR B1855 153.095 133.018 123.077 1.00107.51 A C -ATOM 11673 CG TYR B1855 152.950 131.999 121.978 1.00107.51 A C -ATOM 11674 CD1 TYR B1855 151.708 131.695 121.451 1.00107.51 A C -ATOM 11675 CD2 TYR B1855 154.054 131.349 121.461 1.00107.51 A C -ATOM 11676 CE1 TYR B1855 151.571 130.766 120.448 1.00107.51 A C -ATOM 11677 CE2 TYR B1855 153.927 130.423 120.458 1.00107.51 A C -ATOM 11678 CZ TYR B1855 152.685 130.134 119.955 1.00107.51 A C -ATOM 11679 OH TYR B1855 152.555 129.208 118.953 1.00107.51 A O -ATOM 11680 N GLU B1856 152.647 136.437 123.914 1.00113.34 A N -ATOM 11681 CA GLU B1856 152.757 137.332 125.059 1.00113.34 A C -ATOM 11682 C GLU B1856 151.419 137.544 125.751 1.00113.34 A C -ATOM 11683 O GLU B1856 151.384 137.786 126.960 1.00113.34 A O -ATOM 11684 CB GLU B1856 153.336 138.678 124.625 1.00113.34 A C -ATOM 11685 CG GLU B1856 154.841 138.794 124.789 1.00113.34 A C -ATOM 11686 CD GLU B1856 155.266 138.863 126.244 1.00113.34 A C -ATOM 11687 OE1 GLU B1856 154.398 139.100 127.110 1.00113.34 A O -ATOM 11688 OE2 GLU B1856 156.470 138.683 126.524 1.00113.34 A O1- -ATOM 11689 N ASN B1857 150.317 137.461 125.016 1.00110.60 A N -ATOM 11690 CA ASN B1857 149.005 137.770 125.566 1.00110.60 A C -ATOM 11691 C ASN B1857 148.308 136.560 126.165 1.00110.60 A C -ATOM 11692 O ASN B1857 147.149 136.672 126.575 1.00110.60 A O -ATOM 11693 CB ASN B1857 148.113 138.391 124.489 1.00110.60 A C -ATOM 11694 CG ASN B1857 147.811 137.430 123.357 1.00110.60 A C -ATOM 11695 ND2 ASN B1857 146.780 137.740 122.581 1.00110.60 A N -ATOM 11696 OD1 ASN B1857 148.498 136.426 123.176 1.00110.60 A O -ATOM 11697 N ILE B1858 148.969 135.413 126.213 1.00111.55 A N -ATOM 11698 CA ILE B1858 148.340 134.225 126.798 1.00111.55 A C -ATOM 11699 C ILE B1858 148.147 134.450 128.293 1.00111.55 A C -ATOM 11700 O ILE B1858 148.994 135.101 128.930 1.00111.55 A O -ATOM 11701 CB ILE B1858 149.192 132.984 126.513 1.00111.55 A C -ATOM 11702 CG1 ILE B1858 148.350 131.718 126.567 1.00111.55 A C -ATOM 11703 CG2 ILE B1858 150.348 132.864 127.476 1.00111.55 A C -ATOM 11704 CD1 ILE B1858 149.125 130.498 126.205 1.00111.55 A C -ATOM 11705 N PRO B1859 147.043 134.009 128.884 1.00114.58 A N -ATOM 11706 CA PRO B1859 146.786 134.331 130.288 1.00114.58 A C -ATOM 11707 C PRO B1859 147.536 133.428 131.251 1.00114.58 A C -ATOM 11708 O PRO B1859 147.820 132.263 130.967 1.00114.58 A O -ATOM 11709 CB PRO B1859 145.272 134.130 130.419 1.00114.58 A C -ATOM 11710 CG PRO B1859 144.960 133.102 129.407 1.00114.58 A C -ATOM 11711 CD PRO B1859 145.867 133.395 128.245 1.00114.58 A C -ATOM 11712 N ILE B1860 147.849 133.995 132.411 1.00118.13 A N -ATOM 11713 CA ILE B1860 148.486 133.279 133.515 1.00118.13 A C -ATOM 11714 C ILE B1860 147.538 133.408 134.703 1.00118.13 A C -ATOM 11715 O ILE B1860 147.530 134.418 135.409 1.00118.13 A O -ATOM 11716 CB ILE B1860 149.873 133.827 133.850 1.00118.13 A C -ATOM 11717 CG1 ILE B1860 150.805 133.685 132.654 1.00118.13 A C -ATOM 11718 CG2 ILE B1860 150.454 133.097 135.044 1.00118.13 A C -ATOM 11719 CD1 ILE B1860 151.258 132.279 132.418 1.00118.13 A C -ATOM 11720 N ARG B1861 146.726 132.382 134.930 1.00122.23 A N -ATOM 11721 CA ARG B1861 145.731 132.443 135.986 1.00122.23 A C -ATOM 11722 C ARG B1861 146.363 132.159 137.346 1.00122.23 A C -ATOM 11723 O ARG B1861 147.524 131.751 137.457 1.00122.23 A O -ATOM 11724 CB ARG B1861 144.598 131.458 135.710 1.00122.23 A C -ATOM 11725 CG ARG B1861 143.633 131.921 134.640 1.00122.23 A C -ATOM 11726 CD ARG B1861 142.725 130.791 134.199 1.00122.23 A C -ATOM 11727 NE ARG B1861 143.454 129.786 133.438 1.00122.23 A N -ATOM 11728 CZ ARG B1861 143.548 129.777 132.116 1.00122.23 A C -ATOM 11729 NH1 ARG B1861 142.959 130.700 131.375 1.00122.23 A N1+ -ATOM 11730 NH2 ARG B1861 144.250 128.818 131.522 1.00122.23 A N -ATOM 11731 N HIS B1862 145.574 132.383 138.390 1.00126.07 A N -ATOM 11732 CA HIS B1862 146.054 132.199 139.751 1.00126.07 A C -ATOM 11733 C HIS B1862 146.234 130.721 140.067 1.00126.07 A C -ATOM 11734 O HIS B1862 145.487 129.870 139.578 1.00126.07 A O -ATOM 11735 CB HIS B1862 145.083 132.830 140.743 1.00126.07 A C -ATOM 11736 CG HIS B1862 145.739 133.343 141.985 1.00126.07 A C -ATOM 11737 CD2 HIS B1862 145.830 134.595 142.488 1.00126.07 A C -ATOM 11738 ND1 HIS B1862 146.405 132.524 142.870 1.00126.07 A N -ATOM 11739 CE1 HIS B1862 146.879 133.251 143.866 1.00126.07 A C -ATOM 11740 NE2 HIS B1862 146.543 134.511 143.658 1.00126.07 A N -ATOM 11741 N HIS B1863 147.246 130.423 140.884 1.00131.18 A N -ATOM 11742 CA HIS B1863 147.581 129.083 141.359 1.00131.18 A C -ATOM 11743 C HIS B1863 148.020 128.150 140.244 1.00131.18 A C -ATOM 11744 O HIS B1863 148.201 126.951 140.488 1.00131.18 A O -ATOM 11745 CB HIS B1863 146.418 128.435 142.119 1.00131.18 A C -ATOM 11746 CG HIS B1863 145.899 129.269 143.244 1.00131.18 A C -ATOM 11747 CD2 HIS B1863 144.709 129.890 143.418 1.00131.18 A C -ATOM 11748 ND1 HIS B1863 146.647 129.551 144.367 1.00131.18 A N -ATOM 11749 CE1 HIS B1863 145.938 130.308 145.185 1.00131.18 A C -ATOM 11750 NE2 HIS B1863 144.759 130.528 144.633 1.00131.18 A N -ATOM 11751 N GLU B1864 148.194 128.659 139.025 1.00130.52 A N -ATOM 11752 CA GLU B1864 148.668 127.805 137.947 1.00130.52 A C -ATOM 11753 C GLU B1864 150.113 127.391 138.160 1.00130.52 A C -ATOM 11754 O GLU B1864 150.562 126.408 137.567 1.00130.52 A O -ATOM 11755 CB GLU B1864 148.520 128.510 136.599 1.00130.52 A C -ATOM 11756 CG GLU B1864 147.089 128.659 136.116 1.00130.52 A C -ATOM 11757 CD GLU B1864 147.002 128.933 134.627 1.00130.52 A C -ATOM 11758 OE1 GLU B1864 148.060 129.071 133.982 1.00130.52 A O -ATOM 11759 OE2 GLU B1864 145.873 129.003 134.101 1.00130.52 A O1- -ATOM 11760 N ASP B1865 150.855 128.126 138.991 1.00135.05 A N -ATOM 11761 CA ASP B1865 152.286 127.875 139.115 1.00135.05 A C -ATOM 11762 C ASP B1865 152.569 126.513 139.731 1.00135.05 A C -ATOM 11763 O ASP B1865 153.533 125.846 139.348 1.00135.05 A O -ATOM 11764 CB ASP B1865 152.952 128.985 139.924 1.00135.05 A C -ATOM 11765 CG ASP B1865 153.209 130.226 139.096 1.00135.05 A C -ATOM 11766 OD1 ASP B1865 153.152 130.134 137.851 1.00135.05 A O -ATOM 11767 OD2 ASP B1865 153.474 131.291 139.688 1.00135.05 A O1- -ATOM 11768 N ASN B1866 151.755 126.083 140.694 1.00138.66 A N -ATOM 11769 CA ASN B1866 151.961 124.757 141.267 1.00138.66 A C -ATOM 11770 C ASN B1866 151.756 123.670 140.219 1.00138.66 A C -ATOM 11771 O ASN B1866 152.587 122.761 140.079 1.00138.66 A O -ATOM 11772 CB ASN B1866 151.026 124.546 142.457 1.00138.66 A C -ATOM 11773 CG ASN B1866 151.227 125.584 143.543 1.00138.66 A C -ATOM 11774 ND2 ASN B1866 150.247 125.711 144.429 1.00138.66 A N -ATOM 11775 OD1 ASN B1866 152.254 126.262 143.587 1.00138.66 A O -ATOM 11776 N LEU B1867 150.667 123.765 139.453 1.00134.77 A N -ATOM 11777 CA LEU B1867 150.414 122.792 138.397 1.00134.77 A C -ATOM 11778 C LEU B1867 151.520 122.818 137.355 1.00134.77 A C -ATOM 11779 O LEU B1867 151.955 121.767 136.876 1.00134.77 A O -ATOM 11780 CB LEU B1867 149.061 123.070 137.743 1.00134.77 A C -ATOM 11781 CG LEU B1867 147.842 123.066 138.664 1.00134.77 A C -ATOM 11782 CD1 LEU B1867 146.618 123.580 137.926 1.00134.77 A C -ATOM 11783 CD2 LEU B1867 147.590 121.671 139.211 1.00134.77 A C -ATOM 11784 N LEU B1868 151.989 124.013 136.994 1.00130.74 A N -ATOM 11785 CA LEU B1868 153.021 124.135 135.972 1.00130.74 A C -ATOM 11786 C LEU B1868 154.352 123.580 136.457 1.00130.74 A C -ATOM 11787 O LEU B1868 155.086 122.954 135.688 1.00130.74 A O -ATOM 11788 CB LEU B1868 153.171 125.596 135.551 1.00130.74 A C -ATOM 11789 CG LEU B1868 152.048 126.160 134.688 1.00130.74 A C -ATOM 11790 CD1 LEU B1868 152.308 127.615 134.368 1.00130.74 A C -ATOM 11791 CD2 LEU B1868 151.937 125.353 133.416 1.00130.74 A C -ATOM 11792 N ARG B1869 154.691 123.819 137.724 1.00133.88 A N -ATOM 11793 CA ARG B1869 155.916 123.259 138.276 1.00133.88 A C -ATOM 11794 C ARG B1869 155.842 121.743 138.331 1.00133.88 A C -ATOM 11795 O ARG B1869 156.833 121.055 138.061 1.00133.88 A O -ATOM 11796 CB ARG B1869 156.175 123.840 139.665 1.00133.88 A C -ATOM 11797 CG ARG B1869 157.560 123.550 140.203 1.00133.88 A C -ATOM 11798 CD ARG B1869 157.755 124.180 141.569 1.00133.88 A C -ATOM 11799 NE ARG B1869 157.352 125.581 141.584 1.00133.88 A N -ATOM 11800 CZ ARG B1869 158.128 126.589 141.208 1.00133.88 A C -ATOM 11801 NH1 ARG B1869 159.356 126.387 140.763 1.00133.88 A N1+ -ATOM 11802 NH2 ARG B1869 157.659 127.830 141.281 1.00133.88 A N -ATOM 11803 N GLN B1870 154.673 121.201 138.677 1.00133.48 A N -ATOM 11804 CA GLN B1870 154.501 119.755 138.613 1.00133.48 A C -ATOM 11805 C GLN B1870 154.653 119.249 137.184 1.00133.48 A C -ATOM 11806 O GLN B1870 155.283 118.212 136.947 1.00133.48 A O -ATOM 11807 CB GLN B1870 153.138 119.367 139.183 1.00133.48 A C -ATOM 11808 CG GLN B1870 153.008 119.627 140.670 1.00133.48 A C -ATOM 11809 CD GLN B1870 151.590 119.454 141.171 1.00133.48 A C -ATOM 11810 NE2 GLN B1870 151.450 119.159 142.458 1.00133.48 A N -ATOM 11811 OE1 GLN B1870 150.631 119.584 140.412 1.00133.48 A O -ATOM 11812 N LEU B1871 154.087 119.973 136.218 1.00129.04 A N -ATOM 11813 CA LEU B1871 154.143 119.537 134.828 1.00129.04 A C -ATOM 11814 C LEU B1871 155.562 119.604 134.281 1.00129.04 A C -ATOM 11815 O LEU B1871 155.954 118.776 133.451 1.00129.04 A O -ATOM 11816 CB LEU B1871 153.197 120.389 133.982 1.00129.04 A C -ATOM 11817 CG LEU B1871 153.183 120.195 132.468 1.00129.04 A C -ATOM 11818 CD1 LEU B1871 153.032 118.736 132.122 1.00129.04 A C -ATOM 11819 CD2 LEU B1871 152.048 120.993 131.865 1.00129.04 A C -ATOM 11820 N ALA B1872 156.345 120.582 134.738 1.00126.99 A N -ATOM 11821 CA ALA B1872 157.675 120.793 134.179 1.00126.99 A C -ATOM 11822 C ALA B1872 158.555 119.571 134.374 1.00126.99 A C -ATOM 11823 O ALA B1872 159.457 119.311 133.572 1.00126.99 A O -ATOM 11824 CB ALA B1872 158.324 122.024 134.811 1.00126.99 A C -ATOM 11825 N GLN B1873 158.313 118.811 135.438 1.00128.28 A N -ATOM 11826 CA GLN B1873 159.096 117.604 135.654 1.00128.28 A C -ATOM 11827 C GLN B1873 158.702 116.515 134.670 1.00128.28 A C -ATOM 11828 O GLN B1873 159.528 115.677 134.293 1.00128.28 A O -ATOM 11829 CB GLN B1873 158.924 117.122 137.092 1.00128.28 A C -ATOM 11830 CG GLN B1873 159.152 118.205 138.131 1.00128.28 A C -ATOM 11831 CD GLN B1873 160.542 118.814 138.065 1.00128.28 A C -ATOM 11832 NE2 GLN B1873 160.685 120.009 138.623 1.00128.28 A N -ATOM 11833 OE1 GLN B1873 161.476 118.219 137.524 1.00128.28 A O -ATOM 11834 N LYS B1874 157.442 116.512 134.242 1.00127.50 A N -ATOM 11835 CA LYS B1874 156.948 115.418 133.418 1.00127.50 A C -ATOM 11836 C LYS B1874 157.533 115.468 132.013 1.00127.50 A C -ATOM 11837 O LYS B1874 157.797 114.425 131.408 1.00127.50 A O -ATOM 11838 CB LYS B1874 155.423 115.455 133.378 1.00127.50 A C -ATOM 11839 CG LYS B1874 154.763 114.115 133.111 1.00127.50 A C -ATOM 11840 CD LYS B1874 153.266 114.202 133.363 1.00127.50 A C -ATOM 11841 CE LYS B1874 152.560 112.895 133.046 1.00127.50 A C -ATOM 11842 NZ LYS B1874 151.081 112.999 133.207 1.00127.50 A N1+ -ATOM 11843 N VAL B1875 157.751 116.668 131.484 1.00120.49 A N -ATOM 11844 CA VAL B1875 158.089 116.857 130.074 1.00120.49 A C -ATOM 11845 C VAL B1875 159.458 116.263 129.765 1.00120.49 A C -ATOM 11846 O VAL B1875 160.311 116.169 130.657 1.00120.49 A O -ATOM 11847 CB VAL B1875 158.034 118.343 129.691 1.00120.49 A C -ATOM 11848 CG1 VAL B1875 156.682 118.927 130.050 1.00120.49 A C -ATOM 11849 CG2 VAL B1875 159.140 119.109 130.377 1.00120.49 A C -ATOM 11850 N PRO B1876 159.707 115.839 128.522 1.00112.55 A N -ATOM 11851 CA PRO B1876 160.983 115.167 128.228 1.00112.55 A C -ATOM 11852 C PRO B1876 162.190 116.083 128.270 1.00112.55 A C -ATOM 11853 O PRO B1876 163.240 115.679 128.783 1.00112.55 A O -ATOM 11854 CB PRO B1876 160.757 114.598 126.823 1.00112.55 A C -ATOM 11855 CG PRO B1876 159.290 114.505 126.685 1.00112.55 A C -ATOM 11856 CD PRO B1876 158.748 115.685 127.420 1.00112.55 A C -ATOM 11857 N HIS B1877 162.093 117.294 127.729 1.00113.80 A N -ATOM 11858 CA HIS B1877 163.202 118.241 127.730 1.00113.80 A C -ATOM 11859 C HIS B1877 162.982 119.247 128.851 1.00113.80 A C -ATOM 11860 O HIS B1877 161.924 119.879 128.923 1.00113.80 A O -ATOM 11861 CB HIS B1877 163.328 118.964 126.390 1.00113.80 A C -ATOM 11862 CG HIS B1877 163.650 118.067 125.241 1.00113.80 A C -ATOM 11863 CD2 HIS B1877 164.669 117.198 125.046 1.00113.80 A C -ATOM 11864 ND1 HIS B1877 162.877 118.014 124.104 1.00113.80 A N -ATOM 11865 CE1 HIS B1877 163.401 117.144 123.259 1.00113.80 A C -ATOM 11866 NE2 HIS B1877 164.489 116.636 123.807 1.00113.80 A N -ATOM 11867 N LYS B1878 163.974 119.393 129.718 1.00117.05 A N -ATOM 11868 CA LYS B1878 163.869 120.316 130.836 1.00117.05 A C -ATOM 11869 C LYS B1878 164.417 121.685 130.458 1.00117.05 A C -ATOM 11870 O LYS B1878 165.244 121.819 129.552 1.00117.05 A O -ATOM 11871 CB LYS B1878 164.606 119.770 132.059 1.00117.05 A C -ATOM 11872 CG LYS B1878 163.995 118.496 132.615 1.00117.05 A C -ATOM 11873 CD LYS B1878 164.685 118.050 133.891 1.00117.05 A C -ATOM 11874 CE LYS B1878 163.992 116.837 134.490 1.00117.05 A C -ATOM 11875 NZ LYS B1878 162.564 117.115 134.811 1.00117.05 A N1+ -ATOM 11876 N LEU B1879 163.943 122.705 131.164 1.00122.80 A N -ATOM 11877 CA LEU B1879 164.337 124.080 130.905 1.00122.80 A C -ATOM 11878 C LEU B1879 165.560 124.434 131.751 1.00122.80 A C -ATOM 11879 O LEU B1879 166.185 123.571 132.373 1.00122.80 A O -ATOM 11880 CB LEU B1879 163.171 125.027 131.172 1.00122.80 A C -ATOM 11881 CG LEU B1879 162.061 125.114 130.126 1.00122.80 A C -ATOM 11882 CD1 LEU B1879 161.195 123.873 130.133 1.00122.80 A C -ATOM 11883 CD2 LEU B1879 161.215 126.346 130.369 1.00122.80 A C -ATOM 11884 N ASN B1880 165.912 125.719 131.786 1.00136.51 A N -ATOM 11885 CA ASN B1880 167.084 126.207 132.514 1.00136.51 A C -ATOM 11886 C ASN B1880 166.631 127.268 133.513 1.00136.51 A C -ATOM 11887 O ASN B1880 166.655 128.465 133.214 1.00136.51 A O -ATOM 11888 CB ASN B1880 168.137 126.747 131.552 1.00136.51 A C -ATOM 11889 CG ASN B1880 167.537 127.584 130.440 1.00136.51 A C -ATOM 11890 ND2 ASN B1880 167.242 126.944 129.315 1.00136.51 A N -ATOM 11891 OD1 ASN B1880 167.346 128.791 130.586 1.00136.51 A O -ATOM 11892 N ASN B1881 166.237 126.818 134.705 1.00140.27 A N -ATOM 11893 CA ASN B1881 165.806 127.679 135.800 1.00140.27 A C -ATOM 11894 C ASN B1881 164.766 128.683 135.320 1.00140.27 A C -ATOM 11895 O ASN B1881 165.051 129.884 135.245 1.00140.27 A O -ATOM 11896 CB ASN B1881 167.004 128.409 136.407 1.00140.27 A C -ATOM 11897 CG ASN B1881 166.941 128.472 137.918 1.00140.27 A C -ATOM 11898 ND2 ASN B1881 168.097 128.639 138.549 1.00140.27 A N -ATOM 11899 OD1 ASN B1881 165.868 128.370 138.512 1.00140.27 A O -ATOM 11900 N PRO B1882 163.561 128.238 134.982 1.00133.04 A N -ATOM 11901 CA PRO B1882 162.569 129.145 134.406 1.00133.04 A C -ATOM 11902 C PRO B1882 161.688 129.806 135.452 1.00133.04 A C -ATOM 11903 O PRO B1882 161.445 129.276 136.537 1.00133.04 A O -ATOM 11904 CB PRO B1882 161.742 128.206 133.521 1.00133.04 A C -ATOM 11905 CG PRO B1882 161.748 126.921 134.290 1.00133.04 A C -ATOM 11906 CD PRO B1882 163.079 126.845 135.007 1.00133.04 A C -ATOM 11907 N LYS B1883 161.204 130.991 135.097 1.00130.35 A N -ATOM 11908 CA LYS B1883 160.207 131.695 135.890 1.00130.35 A C -ATOM 11909 C LYS B1883 158.829 131.259 135.416 1.00130.35 A C -ATOM 11910 O LYS B1883 158.481 131.454 134.247 1.00130.35 A O -ATOM 11911 CB LYS B1883 160.373 133.206 135.751 1.00130.35 A C -ATOM 11912 CG LYS B1883 161.779 133.694 136.033 1.00130.35 A C -ATOM 11913 CD LYS B1883 162.011 135.071 135.441 1.00130.35 A C -ATOM 11914 CE LYS B1883 161.751 135.065 133.946 1.00130.35 A C -ATOM 11915 NZ LYS B1883 162.498 133.971 133.268 1.00130.35 A N1+ -ATOM 11916 N PHE B1884 158.045 130.676 136.315 1.00127.74 A N -ATOM 11917 CA PHE B1884 156.795 130.054 135.907 1.00127.74 A C -ATOM 11918 C PHE B1884 155.654 131.045 135.729 1.00127.74 A C -ATOM 11919 O PHE B1884 154.559 130.633 135.340 1.00127.74 A O -ATOM 11920 CB PHE B1884 156.405 128.971 136.906 1.00127.74 A C -ATOM 11921 CG PHE B1884 157.248 127.740 136.801 1.00127.74 A C -ATOM 11922 CD1 PHE B1884 156.946 126.763 135.874 1.00127.74 A C -ATOM 11923 CD2 PHE B1884 158.352 127.568 137.612 1.00127.74 A C -ATOM 11924 CE1 PHE B1884 157.720 125.630 135.766 1.00127.74 A C -ATOM 11925 CE2 PHE B1884 159.131 126.436 137.509 1.00127.74 A C -ATOM 11926 CZ PHE B1884 158.814 125.466 136.584 1.00127.74 A C -ATOM 11927 N ASN B1885 155.871 132.325 136.005 1.00123.57 A N -ATOM 11928 CA ASN B1885 154.916 133.354 135.624 1.00123.57 A C -ATOM 11929 C ASN B1885 155.210 133.936 134.249 1.00123.57 A C -ATOM 11930 O ASN B1885 154.457 134.792 133.779 1.00123.57 A O -ATOM 11931 CB ASN B1885 154.896 134.473 136.667 1.00123.57 A C -ATOM 11932 CG ASN B1885 156.272 135.026 136.947 1.00123.57 A C -ATOM 11933 ND2 ASN B1885 156.337 136.307 137.284 1.00123.57 A N -ATOM 11934 OD1 ASN B1885 157.268 134.310 136.860 1.00123.57 A O -ATOM 11935 N ASP B1886 156.282 133.495 133.603 1.00118.03 A N -ATOM 11936 CA ASP B1886 156.605 133.951 132.258 1.00118.03 A C -ATOM 11937 C ASP B1886 155.731 133.214 131.251 1.00118.03 A C -ATOM 11938 O ASP B1886 155.771 131.980 131.202 1.00118.03 A O -ATOM 11939 CB ASP B1886 158.075 133.702 131.957 1.00118.03 A C -ATOM 11940 CG ASP B1886 158.581 134.508 130.778 1.00118.03 A C -ATOM 11941 OD1 ASP B1886 157.756 135.000 129.984 1.00118.03 A O -ATOM 11942 OD2 ASP B1886 159.813 134.647 130.642 1.00118.03 A O1- -ATOM 11943 N PRO B1887 154.935 133.915 130.443 1.00112.44 A N -ATOM 11944 CA PRO B1887 154.064 133.212 129.489 1.00112.44 A C -ATOM 11945 C PRO B1887 154.813 132.354 128.490 1.00112.44 A C -ATOM 11946 O PRO B1887 154.286 131.319 128.069 1.00112.44 A O -ATOM 11947 CB PRO B1887 153.310 134.355 128.797 1.00112.44 A C -ATOM 11948 CG PRO B1887 154.127 135.567 129.050 1.00112.44 A C -ATOM 11949 CD PRO B1887 154.734 135.369 130.395 1.00112.44 A C -ATOM 11950 N HIS B1888 156.020 132.750 128.084 1.00111.12 A N -ATOM 11951 CA HIS B1888 156.766 131.943 127.124 1.00111.12 A C -ATOM 11952 C HIS B1888 157.138 130.591 127.714 1.00111.12 A C -ATOM 11953 O HIS B1888 157.094 129.568 127.022 1.00111.12 A O -ATOM 11954 CB HIS B1888 158.012 132.690 126.665 1.00111.12 A C -ATOM 11955 CG HIS B1888 157.721 134.029 126.064 1.00111.12 A C -ATOM 11956 CD2 HIS B1888 158.025 135.279 126.484 1.00111.12 A C -ATOM 11957 ND1 HIS B1888 157.034 134.179 124.880 1.00111.12 A N -ATOM 11958 CE1 HIS B1888 156.927 135.464 124.597 1.00111.12 A C -ATOM 11959 NE2 HIS B1888 157.520 136.153 125.554 1.00111.12 A N -ATOM 11960 N VAL B1889 157.506 130.564 128.994 1.00112.90 A N -ATOM 11961 CA VAL B1889 157.800 129.295 129.648 1.00112.90 A C -ATOM 11962 C VAL B1889 156.564 128.413 129.672 1.00112.90 A C -ATOM 11963 O VAL B1889 156.638 127.204 129.416 1.00112.90 A O -ATOM 11964 CB VAL B1889 158.346 129.541 131.063 1.00112.90 A C -ATOM 11965 CG1 VAL B1889 158.410 128.242 131.831 1.00112.90 A C -ATOM 11966 CG2 VAL B1889 159.715 130.169 130.983 1.00112.90 A C -ATOM 11967 N LYS B1890 155.406 128.999 129.975 1.00111.80 A N -ATOM 11968 CA LYS B1890 154.176 128.221 129.971 1.00111.80 A C -ATOM 11969 C LYS B1890 153.872 127.675 128.584 1.00111.80 A C -ATOM 11970 O LYS B1890 153.445 126.527 128.447 1.00111.80 A O -ATOM 11971 CB LYS B1890 153.013 129.064 130.480 1.00111.80 A C -ATOM 11972 CG LYS B1890 151.665 128.418 130.257 1.00111.80 A C -ATOM 11973 CD LYS B1890 150.574 129.168 130.983 1.00111.80 A C -ATOM 11974 CE LYS B1890 149.208 128.594 130.679 1.00111.80 A C -ATOM 11975 NZ LYS B1890 148.143 129.266 131.472 1.00111.80 A N1+ -ATOM 11976 N THR B1891 154.078 128.481 127.543 1.00110.59 A N -ATOM 11977 CA THR B1891 153.819 127.993 126.193 1.00110.59 A C -ATOM 11978 C THR B1891 154.759 126.857 125.832 1.00110.59 A C -ATOM 11979 O THR B1891 154.349 125.883 125.193 1.00110.59 A O -ATOM 11980 CB THR B1891 153.949 129.118 125.179 1.00110.59 A C -ATOM 11981 CG2 THR B1891 152.940 130.201 125.473 1.00110.59 A C -ATOM 11982 OG1 THR B1891 155.270 129.665 125.245 1.00110.59 A O -ATOM 11983 N ASN B1892 156.028 126.966 126.223 1.00108.93 A N -ATOM 11984 CA ASN B1892 156.964 125.879 125.964 1.00108.93 A C -ATOM 11985 C ASN B1892 156.534 124.606 126.677 1.00108.93 A C -ATOM 11986 O ASN B1892 156.544 123.517 126.088 1.00108.93 A O -ATOM 11987 CB ASN B1892 158.368 126.290 126.395 1.00108.93 A C -ATOM 11988 CG ASN B1892 159.404 125.247 126.063 1.00108.93 A C -ATOM 11989 ND2 ASN B1892 160.591 125.396 126.631 1.00108.93 A N -ATOM 11990 OD1 ASN B1892 159.147 124.320 125.301 1.00108.93 A O -ATOM 11991 N LEU B1893 156.135 124.726 127.944 1.00112.75 A N -ATOM 11992 CA LEU B1893 155.692 123.553 128.686 1.00112.75 A C -ATOM 11993 C LEU B1893 154.452 122.937 128.055 1.00112.75 A C -ATOM 11994 O LEU B1893 154.346 121.711 127.955 1.00112.75 A O -ATOM 11995 CB LEU B1893 155.428 123.921 130.143 1.00112.75 A C -ATOM 11996 CG LEU B1893 156.666 124.295 130.948 1.00112.75 A C -ATOM 11997 CD1 LEU B1893 156.290 124.598 132.381 1.00112.75 A C -ATOM 11998 CD2 LEU B1893 157.671 123.169 130.888 1.00112.75 A C -ATOM 11999 N LEU B1894 153.503 123.768 127.625 1.00109.13 A N -ATOM 12000 CA LEU B1894 152.283 123.238 127.028 1.00109.13 A C -ATOM 12001 C LEU B1894 152.571 122.566 125.696 1.00109.13 A C -ATOM 12002 O LEU B1894 151.974 121.535 125.371 1.00109.13 A O -ATOM 12003 CB LEU B1894 151.248 124.347 126.862 1.00109.13 A C -ATOM 12004 CG LEU B1894 150.727 124.942 128.165 1.00109.13 A C -ATOM 12005 CD1 LEU B1894 149.554 125.865 127.908 1.00109.13 A C -ATOM 12006 CD2 LEU B1894 150.336 123.834 129.110 1.00109.13 A C -ATOM 12007 N LEU B1895 153.476 123.138 124.901 1.00110.01 A N -ATOM 12008 CA LEU B1895 153.842 122.508 123.640 1.00110.01 A C -ATOM 12009 C LEU B1895 154.486 121.152 123.883 1.00110.01 A C -ATOM 12010 O LEU B1895 154.184 120.174 123.191 1.00110.01 A O -ATOM 12011 CB LEU B1895 154.779 123.413 122.846 1.00110.01 A C -ATOM 12012 CG LEU B1895 154.104 124.538 122.072 1.00110.01 A C -ATOM 12013 CD1 LEU B1895 155.136 125.409 121.394 1.00110.01 A C -ATOM 12014 CD2 LEU B1895 153.172 123.940 121.050 1.00110.01 A C -ATOM 12015 N GLN B1896 155.379 121.073 124.870 1.00113.24 A N -ATOM 12016 CA GLN B1896 156.001 119.789 125.180 1.00113.24 A C -ATOM 12017 C GLN B1896 154.972 118.785 125.676 1.00113.24 A C -ATOM 12018 O GLN B1896 155.014 117.603 125.314 1.00113.24 A O -ATOM 12019 CB GLN B1896 157.109 119.973 126.207 1.00113.24 A C -ATOM 12020 CG GLN B1896 158.436 120.292 125.580 1.00113.24 A C -ATOM 12021 CD GLN B1896 159.471 120.676 126.603 1.00113.24 A C -ATOM 12022 NE2 GLN B1896 159.121 121.606 127.481 1.00113.24 A N -ATOM 12023 OE1 GLN B1896 160.576 120.148 126.603 1.00113.24 A O -ATOM 12024 N ALA B1897 154.035 119.235 126.510 1.00111.38 A N -ATOM 12025 CA ALA B1897 153.012 118.332 127.023 1.00111.38 A C -ATOM 12026 C ALA B1897 152.144 117.793 125.897 1.00111.38 A C -ATOM 12027 O ALA B1897 151.912 116.584 125.800 1.00111.38 A O -ATOM 12028 CB ALA B1897 152.153 119.046 128.066 1.00111.38 A C -ATOM 12029 N HIS B1898 151.664 118.679 125.026 1.00106.33 A N -ATOM 12030 CA HIS B1898 150.809 118.235 123.933 1.00106.33 A C -ATOM 12031 C HIS B1898 151.563 117.326 122.977 1.00106.33 A C -ATOM 12032 O HIS B1898 151.002 116.350 122.469 1.00106.33 A O -ATOM 12033 CB HIS B1898 150.242 119.426 123.175 1.00106.33 A C -ATOM 12034 CG HIS B1898 149.796 119.087 121.791 1.00106.33 A C -ATOM 12035 CD2 HIS B1898 148.721 118.398 121.344 1.00106.33 A C -ATOM 12036 ND1 HIS B1898 150.512 119.448 120.671 1.00106.33 A N -ATOM 12037 CE1 HIS B1898 149.891 119.008 119.592 1.00106.33 A C -ATOM 12038 NE2 HIS B1898 148.800 118.369 119.973 1.00106.33 A N -ATOM 12039 N LEU B1899 152.831 117.634 122.709 1.00107.01 A N -ATOM 12040 CA LEU B1899 153.605 116.797 121.802 1.00107.01 A C -ATOM 12041 C LEU B1899 153.723 115.378 122.337 1.00107.01 A C -ATOM 12042 O LEU B1899 153.742 114.414 121.565 1.00107.01 A O -ATOM 12043 CB LEU B1899 154.986 117.401 121.574 1.00107.01 A C -ATOM 12044 CG LEU B1899 155.195 118.073 120.222 1.00107.01 A C -ATOM 12045 CD1 LEU B1899 156.639 118.498 120.062 1.00107.01 A C -ATOM 12046 CD2 LEU B1899 154.800 117.124 119.119 1.00107.01 A C -ATOM 12047 N SER B1900 153.786 115.229 123.656 1.00111.04 A N -ATOM 12048 CA SER B1900 153.943 113.931 124.290 1.00111.04 A C -ATOM 12049 C SER B1900 152.629 113.185 124.456 1.00111.04 A C -ATOM 12050 O SER B1900 152.634 112.078 125.002 1.00111.04 A O -ATOM 12051 CB SER B1900 154.609 114.093 125.656 1.00111.04 A C -ATOM 12052 OG SER B1900 154.493 112.908 126.419 1.00111.04 A O -ATOM 12053 N ARG B1901 151.515 113.767 124.023 1.00114.05 A N -ATOM 12054 CA ARG B1901 150.179 113.179 124.058 1.00114.05 A C -ATOM 12055 C ARG B1901 149.631 113.019 125.465 1.00114.05 A C -ATOM 12056 O ARG B1901 148.559 112.432 125.634 1.00114.05 A O -ATOM 12057 CB ARG B1901 150.131 111.826 123.341 1.00114.05 A C -ATOM 12058 CG ARG B1901 149.402 111.882 122.024 1.00114.05 A C -ATOM 12059 CD ARG B1901 149.574 110.613 121.231 1.00114.05 A C -ATOM 12060 NE ARG B1901 149.022 110.756 119.892 1.00114.05 A N -ATOM 12061 CZ ARG B1901 148.971 109.778 119.001 1.00114.05 A C -ATOM 12062 NH1 ARG B1901 149.423 108.568 119.279 1.00114.05 A N1+ -ATOM 12063 NH2 ARG B1901 148.452 110.019 117.801 1.00114.05 A N -ATOM 12064 N MET B1902 150.316 113.531 126.476 1.00122.11 A N -ATOM 12065 CA MET B1902 149.776 113.459 127.820 1.00122.11 A C -ATOM 12066 C MET B1902 148.600 114.417 127.966 1.00122.11 A C -ATOM 12067 O MET B1902 148.390 115.316 127.148 1.00122.11 A O -ATOM 12068 CB MET B1902 150.846 113.785 128.856 1.00122.11 A C -ATOM 12069 CG MET B1902 151.439 115.165 128.705 1.00122.11 A C -ATOM 12070 SD MET B1902 152.222 115.721 130.225 1.00122.11 A S -ATOM 12071 CE MET B1902 150.796 115.797 131.303 1.00122.11 A C -ATOM 12072 N GLN B1903 147.822 114.207 129.022 1.00130.46 A N -ATOM 12073 CA GLN B1903 146.628 114.998 129.291 1.00130.46 A C -ATOM 12074 C GLN B1903 146.773 115.717 130.619 1.00130.46 A C -ATOM 12075 O GLN B1903 147.174 115.111 131.616 1.00130.46 A O -ATOM 12076 CB GLN B1903 145.375 114.129 129.319 1.00130.46 A C -ATOM 12077 CG GLN B1903 144.112 114.854 129.792 1.00130.46 A C -ATOM 12078 CD GLN B1903 143.686 116.005 128.888 1.00130.46 A C -ATOM 12079 NE2 GLN B1903 142.472 115.917 128.351 1.00130.46 A N -ATOM 12080 OE1 GLN B1903 144.428 116.968 128.687 1.00130.46 A O -ATOM 12081 N LEU B1904 146.425 116.995 130.628 1.00125.70 A N -ATOM 12082 CA LEU B1904 146.423 117.799 131.836 1.00125.70 A C -ATOM 12083 C LEU B1904 144.997 118.187 132.214 1.00125.70 A C -ATOM 12084 O LEU B1904 144.023 117.791 131.571 1.00125.70 A O -ATOM 12085 CB LEU B1904 147.299 119.038 131.648 1.00125.70 A C -ATOM 12086 CG LEU B1904 147.141 119.795 130.335 1.00125.70 A C -ATOM 12087 CD1 LEU B1904 145.988 120.765 130.407 1.00125.70 A C -ATOM 12088 CD2 LEU B1904 148.421 120.528 129.989 1.00125.70 A C -ATOM 12089 N SER B1905 144.891 118.976 133.280 1.00124.66 A N -ATOM 12090 CA SER B1905 143.588 119.372 133.794 1.00124.66 A C -ATOM 12091 C SER B1905 142.888 120.303 132.815 1.00124.66 A C -ATOM 12092 O SER B1905 143.499 121.225 132.270 1.00124.66 A O -ATOM 12093 CB SER B1905 143.739 120.041 135.159 1.00124.66 A C -ATOM 12094 OG SER B1905 144.319 119.144 136.090 1.00124.66 A O -ATOM 12095 N ALA B1906 141.586 120.074 132.632 1.00121.53 A N -ATOM 12096 CA ALA B1906 140.862 120.627 131.491 1.00121.53 A C -ATOM 12097 C ALA B1906 140.947 122.143 131.410 1.00121.53 A C -ATOM 12098 O ALA B1906 140.849 122.709 130.316 1.00121.53 A O -ATOM 12099 CB ALA B1906 139.396 120.195 131.550 1.00121.53 A C -ATOM 12100 N GLU B1907 141.105 122.823 132.545 1.00119.77 A N -ATOM 12101 CA GLU B1907 141.165 124.280 132.503 1.00119.77 A C -ATOM 12102 C GLU B1907 142.376 124.760 131.720 1.00119.77 A C -ATOM 12103 O GLU B1907 142.265 125.658 130.879 1.00119.77 A O -ATOM 12104 CB GLU B1907 141.181 124.858 133.915 1.00119.77 A C -ATOM 12105 CG GLU B1907 141.479 126.346 133.946 1.00119.77 A C -ATOM 12106 CD GLU B1907 140.938 127.021 135.187 1.00119.77 A C -ATOM 12107 OE1 GLU B1907 140.670 126.308 136.175 1.00119.77 A O -ATOM 12108 OE2 GLU B1907 140.771 128.260 135.169 1.00119.77 A O1- -ATOM 12109 N LEU B1908 143.541 124.160 131.969 1.00120.38 A N -ATOM 12110 CA LEU B1908 144.737 124.516 131.216 1.00120.38 A C -ATOM 12111 C LEU B1908 144.706 123.984 129.792 1.00120.38 A C -ATOM 12112 O LEU B1908 145.566 124.350 128.988 1.00120.38 A O -ATOM 12113 CB LEU B1908 145.987 123.992 131.921 1.00120.38 A C -ATOM 12114 CG LEU B1908 146.701 124.959 132.854 1.00120.38 A C -ATOM 12115 CD1 LEU B1908 148.030 124.379 133.287 1.00120.38 A C -ATOM 12116 CD2 LEU B1908 146.905 126.277 132.146 1.00120.38 A C -ATOM 12117 N GLN B1909 143.745 123.121 129.468 1.00118.45 A N -ATOM 12118 CA GLN B1909 143.738 122.477 128.160 1.00118.45 A C -ATOM 12119 C GLN B1909 143.416 123.467 127.046 1.00118.45 A C -ATOM 12120 O GLN B1909 143.958 123.363 125.942 1.00118.45 A O -ATOM 12121 CB GLN B1909 142.747 121.314 128.175 1.00118.45 A C -ATOM 12122 CG GLN B1909 142.113 120.990 126.844 1.00118.45 A C -ATOM 12123 CD GLN B1909 143.108 120.493 125.825 1.00118.45 A C -ATOM 12124 NE2 GLN B1909 142.731 120.564 124.556 1.00118.45 A N -ATOM 12125 OE1 GLN B1909 144.203 120.052 126.169 1.00118.45 A O -ATOM 12126 N SER B1910 142.545 124.439 127.318 1.00119.31 A N -ATOM 12127 CA SER B1910 142.139 125.386 126.282 1.00119.31 A C -ATOM 12128 C SER B1910 143.325 126.192 125.763 1.00119.31 A C -ATOM 12129 O SER B1910 143.415 126.498 124.560 1.00119.31 A O -ATOM 12130 CB SER B1910 141.055 126.310 126.832 1.00119.31 A C -ATOM 12131 OG SER B1910 140.983 127.514 126.095 1.00119.31 A O -ATOM 12132 N ASP B1911 144.240 126.557 126.661 1.00119.57 A N -ATOM 12133 CA ASP B1911 145.428 127.290 126.248 1.00119.57 A C -ATOM 12134 C ASP B1911 146.224 126.502 125.222 1.00119.57 A C -ATOM 12135 O ASP B1911 146.821 127.078 124.309 1.00119.57 A O -ATOM 12136 CB ASP B1911 146.293 127.615 127.464 1.00119.57 A C -ATOM 12137 CG ASP B1911 145.639 128.618 128.388 1.00119.57 A C -ATOM 12138 OD1 ASP B1911 144.483 129.012 128.124 1.00119.57 A O -ATOM 12139 OD2 ASP B1911 146.284 129.014 129.381 1.00119.57 A O1- -ATOM 12140 N THR B1912 146.250 125.178 125.362 1.00114.30 A N -ATOM 12141 CA THR B1912 146.964 124.359 124.394 1.00114.30 A C -ATOM 12142 C THR B1912 146.356 124.489 123.008 1.00114.30 A C -ATOM 12143 O THR B1912 147.079 124.598 122.012 1.00114.30 A O -ATOM 12144 CB THR B1912 146.965 122.904 124.842 1.00114.30 A C -ATOM 12145 CG2 THR B1912 147.606 122.040 123.786 1.00114.30 A C -ATOM 12146 OG1 THR B1912 147.708 122.791 126.059 1.00114.30 A O -ATOM 12147 N GLU B1913 145.025 124.486 122.923 1.00116.99 A N -ATOM 12148 CA GLU B1913 144.381 124.676 121.631 1.00116.99 A C -ATOM 12149 C GLU B1913 144.742 126.029 121.045 1.00116.99 A C -ATOM 12150 O GLU B1913 145.037 126.138 119.848 1.00116.99 A O -ATOM 12151 CB GLU B1913 142.867 124.529 121.768 1.00116.99 A C -ATOM 12152 CG GLU B1913 142.409 123.091 121.968 1.00116.99 A C -ATOM 12153 CD GLU B1913 140.899 122.951 121.979 1.00116.99 A C -ATOM 12154 OE1 GLU B1913 140.205 123.988 121.963 1.00116.99 A O -ATOM 12155 OE2 GLU B1913 140.405 121.804 122.002 1.00116.99 A O1- -ATOM 12156 N GLU B1914 144.747 127.072 121.873 1.00110.96 A N -ATOM 12157 CA GLU B1914 145.120 128.391 121.362 1.00110.96 A C -ATOM 12158 C GLU B1914 146.557 128.404 120.838 1.00110.96 A C -ATOM 12159 O GLU B1914 146.838 128.916 119.742 1.00110.96 A O -ATOM 12160 CB GLU B1914 144.930 129.445 122.449 1.00110.96 A C -ATOM 12161 CG GLU B1914 145.298 130.842 122.009 1.00110.96 A C -ATOM 12162 CD GLU B1914 144.704 131.909 122.901 1.00110.96 A C -ATOM 12163 OE1 GLU B1914 143.976 131.556 123.851 1.00110.96 A O -ATOM 12164 OE2 GLU B1914 144.964 133.103 122.647 1.00110.96 A O1- -ATOM 12165 N ILE B1915 147.477 127.814 121.601 1.00107.24 A N -ATOM 12166 CA ILE B1915 148.883 127.807 121.212 1.00107.24 A C -ATOM 12167 C ILE B1915 149.069 127.061 119.898 1.00107.24 A C -ATOM 12168 O ILE B1915 149.764 127.530 118.991 1.00107.24 A O -ATOM 12169 CB ILE B1915 149.742 127.190 122.324 1.00107.24 A C -ATOM 12170 CG1 ILE B1915 149.721 128.074 123.560 1.00107.24 A C -ATOM 12171 CG2 ILE B1915 151.158 127.012 121.849 1.00107.24 A C -ATOM 12172 CD1 ILE B1915 150.494 127.492 124.695 1.00107.24 A C -ATOM 12173 N LEU B1916 148.457 125.883 119.784 1.00107.00 A N -ATOM 12174 CA LEU B1916 148.584 125.118 118.549 1.00107.00 A C -ATOM 12175 C LEU B1916 147.978 125.875 117.381 1.00107.00 A C -ATOM 12176 O LEU B1916 148.498 125.821 116.259 1.00107.00 A O -ATOM 12177 CB LEU B1916 147.922 123.755 118.696 1.00107.00 A C -ATOM 12178 CG LEU B1916 148.479 122.888 119.817 1.00107.00 A C -ATOM 12179 CD1 LEU B1916 147.738 121.569 119.875 1.00107.00 A C -ATOM 12180 CD2 LEU B1916 149.967 122.672 119.634 1.00107.00 A C -ATOM 12181 N SER B1917 146.874 126.582 117.619 1.00104.73 A N -ATOM 12182 CA SER B1917 146.279 127.392 116.567 1.00104.73 A C -ATOM 12183 C SER B1917 147.277 128.408 116.041 1.00104.73 A C -ATOM 12184 O SER B1917 147.416 128.595 114.829 1.00104.73 A O -ATOM 12185 CB SER B1917 145.028 128.088 117.099 1.00104.73 A C -ATOM 12186 OG SER B1917 144.593 129.095 116.206 1.00104.73 A O -ATOM 12187 N LYS B1918 147.996 129.064 116.943 1.00103.50 A N -ATOM 12188 CA LYS B1918 148.948 130.072 116.486 1.00103.50 A C -ATOM 12189 C LYS B1918 150.271 129.489 115.995 1.00103.50 A C -ATOM 12190 O LYS B1918 151.053 130.220 115.383 1.00103.50 A O -ATOM 12191 CB LYS B1918 149.225 131.080 117.603 1.00103.50 A C -ATOM 12192 CG LYS B1918 148.004 131.866 118.035 1.00103.50 A C -ATOM 12193 CD LYS B1918 148.312 132.762 119.220 1.00103.50 A C -ATOM 12194 CE LYS B1918 147.049 133.403 119.771 1.00103.50 A C -ATOM 12195 NZ LYS B1918 147.322 134.220 120.985 1.00103.50 A N1+ -ATOM 12196 N ALA B1919 150.545 128.207 116.247 1.00100.95 A N -ATOM 12197 CA ALA B1919 151.909 127.700 116.090 1.00100.95 A C -ATOM 12198 C ALA B1919 152.311 127.501 114.633 1.00100.95 A C -ATOM 12199 O ALA B1919 153.475 127.714 114.272 1.00100.95 A O -ATOM 12200 CB ALA B1919 152.063 126.388 116.855 1.00100.95 A C -ATOM 12201 N ILE B1920 151.386 127.038 113.794 1.00 97.03 A N -ATOM 12202 CA ILE B1920 151.785 126.500 112.496 1.00 97.03 A C -ATOM 12203 C ILE B1920 152.386 127.587 111.610 1.00 97.03 A C -ATOM 12204 O ILE B1920 153.348 127.342 110.869 1.00 97.03 A O -ATOM 12205 CB ILE B1920 150.594 125.799 111.824 1.00 97.03 A C -ATOM 12206 CG1 ILE B1920 151.035 125.159 110.516 1.00 97.03 A C -ATOM 12207 CG2 ILE B1920 149.461 126.769 111.594 1.00 97.03 A C -ATOM 12208 CD1 ILE B1920 152.072 124.104 110.710 1.00 97.03 A C -ATOM 12209 N ARG B1921 151.846 128.805 111.675 1.00 97.99 A N -ATOM 12210 CA ARG B1921 152.427 129.885 110.888 1.00 97.99 A C -ATOM 12211 C ARG B1921 153.826 130.226 111.381 1.00 97.99 A C -ATOM 12212 O ARG B1921 154.710 130.539 110.579 1.00 97.99 A O -ATOM 12213 CB ARG B1921 151.526 131.115 110.919 1.00 97.99 A C -ATOM 12214 CG ARG B1921 151.297 131.684 112.300 1.00 97.99 A C -ATOM 12215 CD ARG B1921 150.533 132.985 112.227 1.00 97.99 A C -ATOM 12216 NE ARG B1921 149.298 132.834 111.471 1.00 97.99 A N -ATOM 12217 CZ ARG B1921 148.450 133.821 111.229 1.00 97.99 A C -ATOM 12218 NH1 ARG B1921 148.670 135.045 111.678 1.00 97.99 A N1+ -ATOM 12219 NH2 ARG B1921 147.353 133.576 110.520 1.00 97.99 A N -ATOM 12220 N LEU B1922 154.049 130.169 112.694 1.00 96.51 A N -ATOM 12221 CA LEU B1922 155.387 130.410 113.216 1.00 96.51 A C -ATOM 12222 C LEU B1922 156.361 129.361 112.710 1.00 96.51 A C -ATOM 12223 O LEU B1922 157.502 129.679 112.358 1.00 96.51 A O -ATOM 12224 CB LEU B1922 155.362 130.425 114.740 1.00 96.51 A C -ATOM 12225 CG LEU B1922 154.434 131.456 115.374 1.00 96.51 A C -ATOM 12226 CD1 LEU B1922 154.448 131.328 116.877 1.00 96.51 A C -ATOM 12227 CD2 LEU B1922 154.867 132.836 114.969 1.00 96.51 A C -ATOM 12228 N ILE B1923 155.929 128.103 112.666 1.00 96.38 A N -ATOM 12229 CA ILE B1923 156.810 127.052 112.167 1.00 96.38 A C -ATOM 12230 C ILE B1923 157.131 127.276 110.697 1.00 96.38 A C -ATOM 12231 O ILE B1923 158.279 127.111 110.265 1.00 96.38 A O -ATOM 12232 CB ILE B1923 156.190 125.668 112.398 1.00 96.38 A C -ATOM 12233 CG1 ILE B1923 156.100 125.377 113.889 1.00 96.38 A C -ATOM 12234 CG2 ILE B1923 157.025 124.619 111.717 1.00 96.38 A C -ATOM 12235 CD1 ILE B1923 155.549 124.023 114.201 1.00 96.38 A C -ATOM 12236 N GLN B1924 156.127 127.647 109.903 1.00 98.73 A N -ATOM 12237 CA GLN B1924 156.383 127.918 108.492 1.00 98.73 A C -ATOM 12238 C GLN B1924 157.339 129.090 108.323 1.00 98.73 A C -ATOM 12239 O GLN B1924 158.198 129.078 107.434 1.00 98.73 A O -ATOM 12240 CB GLN B1924 155.075 128.180 107.755 1.00 98.73 A C -ATOM 12241 CG GLN B1924 154.189 126.962 107.630 1.00 98.73 A C -ATOM 12242 CD GLN B1924 152.955 127.224 106.797 1.00 98.73 A C -ATOM 12243 NE2 GLN B1924 152.783 128.467 106.369 1.00 98.73 A N -ATOM 12244 OE1 GLN B1924 152.164 126.319 106.539 1.00 98.73 A O -ATOM 12245 N ALA B1925 157.204 130.117 109.163 1.00 98.64 A N -ATOM 12246 CA ALA B1925 158.131 131.242 109.101 1.00 98.64 A C -ATOM 12247 C ALA B1925 159.544 130.810 109.453 1.00 98.64 A C -ATOM 12248 O ALA B1925 160.512 131.283 108.849 1.00 98.64 A O -ATOM 12249 CB ALA B1925 157.680 132.356 110.034 1.00 98.64 A C -ATOM 12250 N CYS B1926 159.686 129.942 110.455 1.00101.43 A N -ATOM 12251 CA CYS B1926 161.008 129.428 110.785 1.00101.43 A C -ATOM 12252 C CYS B1926 161.598 128.682 109.603 1.00101.43 A C -ATOM 12253 O CYS B1926 162.789 128.817 109.303 1.00101.43 A O -ATOM 12254 CB CYS B1926 160.940 128.519 112.007 1.00101.43 A C -ATOM 12255 SG CYS B1926 160.606 129.373 113.552 1.00101.43 A S -ATOM 12256 N VAL B1927 160.773 127.898 108.913 1.00100.09 A N -ATOM 12257 CA VAL B1927 161.250 127.193 107.728 1.00100.09 A C -ATOM 12258 C VAL B1927 161.721 128.178 106.671 1.00100.09 A C -ATOM 12259 O VAL B1927 162.775 127.992 106.054 1.00100.09 A O -ATOM 12260 CB VAL B1927 160.155 126.272 107.174 1.00100.09 A C -ATOM 12261 CG1 VAL B1927 160.621 125.655 105.882 1.00100.09 A C -ATOM 12262 CG2 VAL B1927 159.823 125.201 108.177 1.00100.09 A C -ATOM 12263 N ASP B1928 160.944 129.238 106.440 1.00 98.48 A N -ATOM 12264 CA ASP B1928 161.318 130.209 105.417 1.00 98.48 A C -ATOM 12265 C ASP B1928 162.608 130.930 105.778 1.00 98.48 A C -ATOM 12266 O ASP B1928 163.462 131.158 104.915 1.00 98.48 A O -ATOM 12267 CB ASP B1928 160.188 131.208 105.198 1.00 98.48 A C -ATOM 12268 CG ASP B1928 159.220 130.760 104.127 1.00 98.48 A C -ATOM 12269 OD1 ASP B1928 159.454 129.697 103.518 1.00 98.48 A O -ATOM 12270 OD2 ASP B1928 158.225 131.473 103.889 1.00 98.48 A O1- -ATOM 12271 N VAL B1929 162.770 131.295 107.050 1.00 97.04 A N -ATOM 12272 CA VAL B1929 163.990 131.975 107.478 1.00 97.04 A C -ATOM 12273 C VAL B1929 165.195 131.063 107.320 1.00 97.04 A C -ATOM 12274 O VAL B1929 166.248 131.481 106.821 1.00 97.04 A O -ATOM 12275 CB VAL B1929 163.849 132.463 108.927 1.00 97.04 A C -ATOM 12276 CG1 VAL B1929 165.174 132.968 109.426 1.00 97.04 A C -ATOM 12277 CG2 VAL B1929 162.830 133.556 109.000 1.00 97.04 A C -ATOM 12278 N LEU B1930 165.066 129.807 107.745 1.00 99.58 A N -ATOM 12279 CA LEU B1930 166.176 128.875 107.608 1.00 99.58 A C -ATOM 12280 C LEU B1930 166.527 128.656 106.145 1.00 99.58 A C -ATOM 12281 O LEU B1930 167.707 128.577 105.789 1.00 99.58 A O -ATOM 12282 CB LEU B1930 165.836 127.555 108.290 1.00 99.58 A C -ATOM 12283 CG LEU B1930 165.692 127.664 109.806 1.00 99.58 A C -ATOM 12284 CD1 LEU B1930 165.114 126.395 110.389 1.00 99.58 A C -ATOM 12285 CD2 LEU B1930 167.036 127.961 110.422 1.00 99.58 A C -ATOM 12286 N SER B1931 165.520 128.555 105.279 1.00102.53 A N -ATOM 12287 CA SER B1931 165.797 128.408 103.857 1.00102.53 A C -ATOM 12288 C SER B1931 166.509 129.635 103.309 1.00102.53 A C -ATOM 12289 O SER B1931 167.424 129.517 102.487 1.00102.53 A O -ATOM 12290 CB SER B1931 164.501 128.164 103.096 1.00102.53 A C -ATOM 12291 OG SER B1931 163.607 129.242 103.289 1.00102.53 A O -ATOM 12292 N SER B1932 166.091 130.823 103.744 1.00103.34 A N -ATOM 12293 CA SER B1932 166.746 132.047 103.298 1.00103.34 A C -ATOM 12294 C SER B1932 168.209 132.065 103.711 1.00103.34 A C -ATOM 12295 O SER B1932 169.081 132.445 102.922 1.00103.34 A O -ATOM 12296 CB SER B1932 166.015 133.264 103.859 1.00103.34 A C -ATOM 12297 OG SER B1932 166.731 134.454 103.588 1.00103.34 A O -ATOM 12298 N ASN B1933 168.499 131.653 104.944 1.00104.67 A N -ATOM 12299 CA ASN B1933 169.885 131.583 105.383 1.00104.67 A C -ATOM 12300 C ASN B1933 170.661 130.451 104.722 1.00104.67 A C -ATOM 12301 O ASN B1933 171.888 130.415 104.847 1.00104.67 A O -ATOM 12302 CB ASN B1933 169.947 131.433 106.901 1.00104.67 A C -ATOM 12303 CG ASN B1933 169.637 132.721 107.621 1.00104.67 A C -ATOM 12304 ND2 ASN B1933 168.909 132.623 108.725 1.00104.67 A N -ATOM 12305 OD1 ASN B1933 170.044 133.797 107.188 1.00104.67 A O -ATOM 12306 N GLY B1934 169.988 129.534 104.034 1.00103.05 A N -ATOM 12307 CA GLY B1934 170.673 128.449 103.359 1.00103.05 A C -ATOM 12308 C GLY B1934 171.222 127.387 104.290 1.00103.05 A C -ATOM 12309 O GLY B1934 172.423 127.109 104.282 1.00103.05 A O -ATOM 12310 N TRP B1935 170.351 126.783 105.094 1.00101.81 A N -ATOM 12311 CA TRP B1935 170.726 125.718 106.013 1.00101.81 A C -ATOM 12312 C TRP B1935 169.764 124.556 105.835 1.00101.81 A C -ATOM 12313 O TRP B1935 168.547 124.756 105.810 1.00101.81 A O -ATOM 12314 CB TRP B1935 170.709 126.210 107.457 1.00101.81 A C -ATOM 12315 CG TRP B1935 171.774 127.209 107.741 1.00101.81 A C -ATOM 12316 CD1 TRP B1935 173.007 127.272 107.170 1.00101.81 A C -ATOM 12317 CD2 TRP B1935 171.700 128.300 108.660 1.00101.81 A C -ATOM 12318 CE2 TRP B1935 172.928 128.979 108.599 1.00101.81 A C -ATOM 12319 CE3 TRP B1935 170.715 128.766 109.532 1.00101.81 A C -ATOM 12320 NE1 TRP B1935 173.710 128.331 107.681 1.00101.81 A N -ATOM 12321 CZ2 TRP B1935 173.199 130.098 109.373 1.00101.81 A C -ATOM 12322 CZ3 TRP B1935 170.984 129.875 110.298 1.00101.81 A C -ATOM 12323 CH2 TRP B1935 172.216 130.530 110.216 1.00101.81 A C -ATOM 12324 N LEU B1936 170.306 123.345 105.717 1.00100.64 A N -ATOM 12325 CA LEU B1936 169.495 122.181 105.375 1.00100.64 A C -ATOM 12326 C LEU B1936 168.950 121.472 106.610 1.00100.64 A C -ATOM 12327 O LEU B1936 167.736 121.277 106.735 1.00100.64 A O -ATOM 12328 CB LEU B1936 170.314 121.210 104.523 1.00100.64 A C -ATOM 12329 CG LEU B1936 169.546 120.017 103.970 1.00100.64 A C -ATOM 12330 CD1 LEU B1936 168.325 120.508 103.240 1.00100.64 A C -ATOM 12331 CD2 LEU B1936 170.426 119.221 103.036 1.00100.64 A C -ATOM 12332 N SER B1937 169.837 121.058 107.514 1.00 99.56 A N -ATOM 12333 CA SER B1937 169.393 120.308 108.684 1.00 99.56 A C -ATOM 12334 C SER B1937 168.415 121.073 109.566 1.00 99.56 A C -ATOM 12335 O SER B1937 167.432 120.457 110.011 1.00 99.56 A O -ATOM 12336 CB SER B1937 170.600 119.829 109.496 1.00 99.56 A C -ATOM 12337 OG SER B1937 171.497 120.883 109.781 1.00 99.56 A O -ATOM 12338 N PRO B1938 168.609 122.357 109.883 1.00 98.61 A N -ATOM 12339 CA PRO B1938 167.576 123.046 110.668 1.00 98.61 A C -ATOM 12340 C PRO B1938 166.245 123.126 109.947 1.00 98.61 A C -ATOM 12341 O PRO B1938 165.191 123.038 110.587 1.00 98.61 A O -ATOM 12342 CB PRO B1938 168.182 124.435 110.903 1.00 98.61 A C -ATOM 12343 CG PRO B1938 169.626 124.273 110.651 1.00 98.61 A C -ATOM 12344 CD PRO B1938 169.714 123.270 109.562 1.00 98.61 A C -ATOM 12345 N ALA B1939 166.261 123.289 108.624 1.00102.05 A N -ATOM 12346 CA ALA B1939 165.007 123.333 107.883 1.00102.05 A C -ATOM 12347 C ALA B1939 164.284 121.998 107.954 1.00102.05 A C -ATOM 12348 O ALA B1939 163.063 121.954 108.153 1.00102.05 A O -ATOM 12349 CB ALA B1939 165.266 123.726 106.432 1.00102.05 A C -ATOM 12350 N LEU B1940 165.017 120.898 107.791 1.00 98.73 A N -ATOM 12351 CA LEU B1940 164.388 119.591 107.913 1.00 98.73 A C -ATOM 12352 C LEU B1940 163.861 119.371 109.321 1.00 98.73 A C -ATOM 12353 O LEU B1940 162.787 118.788 109.505 1.00 98.73 A O -ATOM 12354 CB LEU B1940 165.371 118.494 107.532 1.00 98.73 A C -ATOM 12355 CG LEU B1940 165.886 118.564 106.103 1.00 98.73 A C -ATOM 12356 CD1 LEU B1940 166.624 117.294 105.794 1.00 98.73 A C -ATOM 12357 CD2 LEU B1940 164.739 118.755 105.145 1.00 98.73 A C -ATOM 12358 N ALA B1941 164.603 119.826 110.330 1.00101.72 A N -ATOM 12359 CA ALA B1941 164.121 119.698 111.698 1.00101.72 A C -ATOM 12360 C ALA B1941 162.830 120.476 111.896 1.00101.72 A C -ATOM 12361 O ALA B1941 161.916 120.008 112.578 1.00101.72 A O -ATOM 12362 CB ALA B1941 165.188 120.170 112.682 1.00101.72 A C -ATOM 12363 N ALA B1942 162.734 121.666 111.306 1.00100.19 A N -ATOM 12364 CA ALA B1942 161.512 122.452 111.435 1.00100.19 A C -ATOM 12365 C ALA B1942 160.341 121.784 110.725 1.00100.19 A C -ATOM 12366 O ALA B1942 159.214 121.790 111.234 1.00100.19 A O -ATOM 12367 CB ALA B1942 161.737 123.861 110.900 1.00100.19 A C -ATOM 12368 N MET B1943 160.579 121.213 109.544 1.00101.70 A N -ATOM 12369 CA MET B1943 159.503 120.500 108.861 1.00101.70 A C -ATOM 12370 C MET B1943 159.031 119.307 109.682 1.00101.70 A C -ATOM 12371 O MET B1943 157.822 119.063 109.804 1.00101.70 A O -ATOM 12372 CB MET B1943 159.956 120.051 107.477 1.00101.70 A C -ATOM 12373 CG MET B1943 160.395 121.179 106.575 1.00101.70 A C -ATOM 12374 SD MET B1943 160.689 120.618 104.892 1.00101.70 A S -ATOM 12375 CE MET B1943 162.120 121.595 104.451 1.00101.70 A C -ATOM 12376 N GLU B1944 159.967 118.549 110.254 1.00108.76 A N -ATOM 12377 CA GLU B1944 159.572 117.440 111.114 1.00108.76 A C -ATOM 12378 C GLU B1944 158.828 117.943 112.340 1.00108.76 A C -ATOM 12379 O GLU B1944 157.913 117.279 112.832 1.00108.76 A O -ATOM 12380 CB GLU B1944 160.788 116.616 111.525 1.00108.76 A C -ATOM 12381 CG GLU B1944 161.421 115.836 110.392 1.00108.76 A C -ATOM 12382 CD GLU B1944 162.196 114.630 110.883 1.00108.76 A C -ATOM 12383 OE1 GLU B1944 161.851 114.101 111.960 1.00108.76 A O -ATOM 12384 OE2 GLU B1944 163.149 114.211 110.194 1.00108.76 A O1- -ATOM 12385 N LEU B1945 159.207 119.116 112.849 1.00102.65 A N -ATOM 12386 CA LEU B1945 158.490 119.691 113.980 1.00102.65 A C -ATOM 12387 C LEU B1945 157.051 120.005 113.609 1.00102.65 A C -ATOM 12388 O LEU B1945 156.135 119.783 114.404 1.00102.65 A O -ATOM 12389 CB LEU B1945 159.197 120.945 114.477 1.00102.65 A C -ATOM 12390 CG LEU B1945 158.511 121.672 115.631 1.00102.65 A C -ATOM 12391 CD1 LEU B1945 158.275 120.723 116.775 1.00102.65 A C -ATOM 12392 CD2 LEU B1945 159.362 122.827 116.092 1.00102.65 A C -ATOM 12393 N ALA B1946 156.832 120.535 112.407 1.00104.01 A N -ATOM 12394 CA ALA B1946 155.464 120.781 111.956 1.00104.01 A C -ATOM 12395 C ALA B1946 154.681 119.478 111.860 1.00104.01 A C -ATOM 12396 O ALA B1946 153.545 119.376 112.347 1.00104.01 A O -ATOM 12397 CB ALA B1946 155.470 121.500 110.611 1.00104.01 A C -ATOM 12398 N GLN B1947 155.279 118.464 111.236 1.00106.43 A N -ATOM 12399 CA GLN B1947 154.604 117.176 111.135 1.00106.43 A C -ATOM 12400 C GLN B1947 154.214 116.665 112.515 1.00106.43 A C -ATOM 12401 O GLN B1947 153.070 116.251 112.744 1.00106.43 A O -ATOM 12402 CB GLN B1947 155.502 116.166 110.425 1.00106.43 A C -ATOM 12403 CG GLN B1947 155.840 116.527 108.998 1.00106.43 A C -ATOM 12404 CD GLN B1947 156.700 115.483 108.326 1.00106.43 A C -ATOM 12405 NE2 GLN B1947 156.804 115.561 107.005 1.00106.43 A N -ATOM 12406 OE1 GLN B1947 157.261 114.611 108.984 1.00106.43 A O -ATOM 12407 N MET B1948 155.147 116.731 113.461 1.00106.40 A N -ATOM 12408 CA MET B1948 154.911 116.123 114.757 1.00106.40 A C -ATOM 12409 C MET B1948 153.958 116.947 115.606 1.00106.40 A C -ATOM 12410 O MET B1948 153.248 116.385 116.443 1.00106.40 A O -ATOM 12411 CB MET B1948 156.238 115.906 115.476 1.00106.40 A C -ATOM 12412 CG MET B1948 156.858 117.144 116.065 1.00106.40 A C -ATOM 12413 SD MET B1948 158.459 116.757 116.778 1.00106.40 A S -ATOM 12414 CE MET B1948 159.191 115.872 115.410 1.00106.40 A C -ATOM 12415 N VAL B1949 153.909 118.264 115.420 1.00104.18 A N -ATOM 12416 CA VAL B1949 152.937 119.049 116.170 1.00104.18 A C -ATOM 12417 C VAL B1949 151.531 118.778 115.654 1.00104.18 A C -ATOM 12418 O VAL B1949 150.575 118.712 116.432 1.00104.18 A O -ATOM 12419 CB VAL B1949 153.281 120.548 116.142 1.00104.18 A C -ATOM 12420 CG1 VAL B1949 153.217 121.103 114.757 1.00104.18 A C -ATOM 12421 CG2 VAL B1949 152.324 121.306 117.034 1.00104.18 A C -ATOM 12422 N THR B1950 151.376 118.599 114.337 1.00107.80 A N -ATOM 12423 CA THR B1950 150.040 118.242 113.863 1.00107.80 A C -ATOM 12424 C THR B1950 149.640 116.850 114.336 1.00107.80 A C -ATOM 12425 O THR B1950 148.502 116.642 114.766 1.00107.80 A O -ATOM 12426 CB THR B1950 149.938 118.312 112.348 1.00107.80 A C -ATOM 12427 CG2 THR B1950 150.552 119.588 111.851 1.00107.80 A C -ATOM 12428 OG1 THR B1950 150.616 117.190 111.775 1.00107.80 A O -ATOM 12429 N GLN B1951 150.554 115.885 114.275 1.00107.89 A N -ATOM 12430 CA GLN B1951 150.190 114.545 114.707 1.00107.89 A C -ATOM 12431 C GLN B1951 150.357 114.323 116.204 1.00107.89 A C -ATOM 12432 O GLN B1951 149.998 113.247 116.689 1.00107.89 A O -ATOM 12433 CB GLN B1951 151.003 113.495 113.952 1.00107.89 A C -ATOM 12434 CG GLN B1951 150.808 113.525 112.459 1.00107.89 A C -ATOM 12435 CD GLN B1951 149.420 113.104 112.039 1.00107.89 A C -ATOM 12436 NE2 GLN B1951 149.163 113.150 110.739 1.00107.89 A N -ATOM 12437 OE1 GLN B1951 148.586 112.738 112.866 1.00107.89 A O -ATOM 12438 N ALA B1952 150.896 115.292 116.937 1.00107.83 A N -ATOM 12439 CA ALA B1952 151.033 115.232 118.391 1.00107.83 A C -ATOM 12440 C ALA B1952 151.800 113.984 118.831 1.00107.83 A C -ATOM 12441 O ALA B1952 151.275 113.095 119.499 1.00107.83 A O -ATOM 12442 CB ALA B1952 149.661 115.299 119.064 1.00107.83 A C -ATOM 12443 N MET B1953 153.065 113.947 118.433 1.00107.46 A N -ATOM 12444 CA MET B1953 153.930 112.827 118.770 1.00107.46 A C -ATOM 12445 C MET B1953 155.376 113.277 118.656 1.00107.46 A C -ATOM 12446 O MET B1953 155.695 114.161 117.865 1.00107.46 A O -ATOM 12447 CB MET B1953 153.671 111.629 117.856 1.00107.46 A C -ATOM 12448 CG MET B1953 153.848 111.933 116.386 1.00107.46 A C -ATOM 12449 SD MET B1953 153.807 110.434 115.400 1.00107.46 A S -ATOM 12450 CE MET B1953 155.052 109.479 116.254 1.00107.46 A C -ATOM 12451 N TRP B1954 156.244 112.674 119.459 1.00105.61 A N -ATOM 12452 CA TRP B1954 157.659 112.972 119.349 1.00105.61 A C -ATOM 12453 C TRP B1954 158.258 112.268 118.141 1.00105.61 A C -ATOM 12454 O TRP B1954 157.732 111.266 117.654 1.00105.61 A O -ATOM 12455 CB TRP B1954 158.398 112.551 120.615 1.00105.61 A C -ATOM 12456 CG TRP B1954 158.114 113.423 121.776 1.00105.61 A C -ATOM 12457 CD1 TRP B1954 157.291 113.151 122.821 1.00105.61 A C -ATOM 12458 CD2 TRP B1954 158.651 114.724 122.014 1.00105.61 A C -ATOM 12459 CE2 TRP B1954 158.111 115.182 123.227 1.00105.61 A C -ATOM 12460 CE3 TRP B1954 159.538 115.546 121.319 1.00105.61 A C -ATOM 12461 NE1 TRP B1954 157.283 114.202 123.703 1.00105.61 A N -ATOM 12462 CZ2 TRP B1954 158.427 116.422 123.760 1.00105.61 A C -ATOM 12463 CZ3 TRP B1954 159.850 116.775 121.848 1.00105.61 A C -ATOM 12464 CH2 TRP B1954 159.297 117.203 123.057 1.00105.61 A C -ATOM 12465 N SER B1955 159.374 112.811 117.652 1.00106.99 A N -ATOM 12466 CA SER B1955 160.045 112.207 116.505 1.00106.99 A C -ATOM 12467 C SER B1955 160.541 110.808 116.830 1.00106.99 A C -ATOM 12468 O SER B1955 160.455 109.898 115.997 1.00106.99 A O -ATOM 12469 CB SER B1955 161.213 113.081 116.063 1.00106.99 A C -ATOM 12470 OG SER B1955 161.836 112.527 114.920 1.00106.99 A O -ATOM 12471 N LYS B1956 161.077 110.624 118.036 1.00110.92 A N -ATOM 12472 CA LYS B1956 161.579 109.317 118.437 1.00110.92 A C -ATOM 12473 C LYS B1956 160.464 108.279 118.457 1.00110.92 A C -ATOM 12474 O LYS B1956 160.700 107.102 118.163 1.00110.92 A O -ATOM 12475 CB LYS B1956 162.238 109.423 119.810 1.00110.92 A C -ATOM 12476 CG LYS B1956 161.376 110.151 120.827 1.00110.92 A C -ATOM 12477 CD LYS B1956 161.986 110.120 122.214 1.00110.92 A C -ATOM 12478 CE LYS B1956 161.050 110.750 123.230 1.00110.92 A C -ATOM 12479 NZ LYS B1956 161.546 110.622 124.625 1.00110.92 A N1+ -ATOM 12480 N ASP B1957 159.246 108.694 118.796 1.00112.61 A N -ATOM 12481 CA ASP B1957 158.132 107.758 118.861 1.00112.61 A C -ATOM 12482 C ASP B1957 157.835 107.179 117.485 1.00112.61 A C -ATOM 12483 O ASP B1957 157.978 107.853 116.464 1.00112.61 A O -ATOM 12484 CB ASP B1957 156.890 108.444 119.423 1.00112.61 A C -ATOM 12485 CG ASP B1957 157.034 108.797 120.886 1.00112.61 A C -ATOM 12486 OD1 ASP B1957 158.152 108.658 121.425 1.00112.61 A O -ATOM 12487 OD2 ASP B1957 156.028 109.207 121.500 1.00112.61 A O1- -ATOM 12488 N SER B1958 157.421 105.915 117.468 1.00119.99 A N -ATOM 12489 CA SER B1958 157.187 105.218 116.214 1.00119.99 A C -ATOM 12490 C SER B1958 155.975 105.793 115.495 1.00119.99 A C -ATOM 12491 O SER B1958 155.049 106.320 116.112 1.00119.99 A O -ATOM 12492 CB SER B1958 156.983 103.727 116.465 1.00119.99 A C -ATOM 12493 OG SER B1958 156.845 103.029 115.241 1.00119.99 A O -ATOM 12494 N TYR B1959 155.991 105.669 114.165 1.00121.51 A N -ATOM 12495 CA TYR B1959 154.959 106.282 113.336 1.00121.51 A C -ATOM 12496 C TYR B1959 153.570 105.768 113.694 1.00121.51 A C -ATOM 12497 O TYR B1959 152.583 106.507 113.593 1.00121.51 A O -ATOM 12498 CB TYR B1959 155.247 106.015 111.863 1.00121.51 A C -ATOM 12499 CG TYR B1959 156.524 106.634 111.347 1.00121.51 A C -ATOM 12500 CD1 TYR B1959 156.833 107.961 111.610 1.00121.51 A C -ATOM 12501 CD2 TYR B1959 157.418 105.892 110.593 1.00121.51 A C -ATOM 12502 CE1 TYR B1959 157.994 108.527 111.135 1.00121.51 A C -ATOM 12503 CE2 TYR B1959 158.579 106.450 110.115 1.00121.51 A C -ATOM 12504 CZ TYR B1959 158.862 107.767 110.389 1.00121.51 A C -ATOM 12505 OH TYR B1959 160.020 108.332 109.915 1.00121.51 A O -ATOM 12506 N LEU B1960 153.477 104.511 114.126 1.00127.73 A N -ATOM 12507 CA LEU B1960 152.203 103.835 114.333 1.00127.73 A C -ATOM 12508 C LEU B1960 151.249 104.636 115.208 1.00127.73 A C -ATOM 12509 O LEU B1960 150.028 104.519 115.071 1.00127.73 A O -ATOM 12510 CB LEU B1960 152.431 102.458 114.958 1.00127.73 A C -ATOM 12511 CG LEU B1960 153.165 101.443 114.088 1.00127.73 A C -ATOM 12512 CD1 LEU B1960 153.439 100.176 114.872 1.00127.73 A C -ATOM 12513 CD2 LEU B1960 152.341 101.138 112.857 1.00127.73 A C -ATOM 12514 N LYS B1961 151.794 105.468 116.094 1.00119.65 A N -ATOM 12515 CA LYS B1961 150.960 106.213 117.029 1.00119.65 A C -ATOM 12516 C LYS B1961 149.993 107.150 116.327 1.00119.65 A C -ATOM 12517 O LYS B1961 149.032 107.608 116.950 1.00119.65 A O -ATOM 12518 CB LYS B1961 151.839 106.999 118.002 1.00119.65 A C -ATOM 12519 CG LYS B1961 152.447 106.141 119.094 1.00119.65 A C -ATOM 12520 CD LYS B1961 153.336 106.945 120.018 1.00119.65 A C -ATOM 12521 CE LYS B1961 152.544 107.989 120.788 1.00119.65 A C -ATOM 12522 NZ LYS B1961 153.432 108.829 121.640 1.00119.65 A N1+ -ATOM 12523 N GLN B1962 150.223 107.456 115.049 1.00124.62 A N -ATOM 12524 CA GLN B1962 149.268 108.282 114.319 1.00124.62 A C -ATOM 12525 C GLN B1962 147.906 107.610 114.241 1.00124.62 A C -ATOM 12526 O GLN B1962 146.871 108.275 114.364 1.00124.62 A O -ATOM 12527 CB GLN B1962 149.777 108.568 112.910 1.00124.62 A C -ATOM 12528 CG GLN B1962 151.086 109.305 112.846 1.00124.62 A C -ATOM 12529 CD GLN B1962 151.602 109.385 111.433 1.00124.62 A C -ATOM 12530 NE2 GLN B1962 150.970 108.646 110.533 1.00124.62 A N -ATOM 12531 OE1 GLN B1962 152.559 110.101 111.148 1.00124.62 A O -ATOM 12532 N LEU B1963 147.889 106.301 114.023 1.00132.24 A N -ATOM 12533 CA LEU B1963 146.642 105.599 113.764 1.00132.24 A C -ATOM 12534 C LEU B1963 145.710 105.719 114.967 1.00132.24 A C -ATOM 12535 O LEU B1963 146.162 105.633 116.114 1.00132.24 A O -ATOM 12536 CB LEU B1963 146.914 104.125 113.456 1.00132.24 A C -ATOM 12537 CG LEU B1963 147.639 103.772 112.165 1.00132.24 A C -ATOM 12538 CD1 LEU B1963 147.929 102.292 112.104 1.00132.24 A C -ATOM 12539 CD2 LEU B1963 146.762 104.166 111.009 1.00132.24 A C -ATOM 12540 N PRO B1964 144.414 105.920 114.748 1.00139.49 A N -ATOM 12541 CA PRO B1964 143.496 106.081 115.876 1.00139.49 A C -ATOM 12542 C PRO B1964 143.323 104.780 116.637 1.00139.49 A C -ATOM 12543 O PRO B1964 143.532 103.689 116.102 1.00139.49 A O -ATOM 12544 CB PRO B1964 142.183 106.512 115.211 1.00139.49 A C -ATOM 12545 CG PRO B1964 142.545 106.875 113.800 1.00139.49 A C -ATOM 12546 CD PRO B1964 143.726 106.037 113.457 1.00139.49 A C -ATOM 12547 N HIS B1965 142.936 104.914 117.904 1.00146.12 A N -ATOM 12548 CA HIS B1965 142.630 103.766 118.755 1.00146.12 A C -ATOM 12549 C HIS B1965 143.802 102.793 118.820 1.00146.12 A C -ATOM 12550 O HIS B1965 143.637 101.577 118.715 1.00146.12 A O -ATOM 12551 CB HIS B1965 141.366 103.058 118.270 1.00146.12 A C -ATOM 12552 CG HIS B1965 140.163 103.945 118.205 1.00146.12 A C -ATOM 12553 CD2 HIS B1965 139.574 104.718 119.146 1.00146.12 A C -ATOM 12554 ND1 HIS B1965 139.416 104.101 117.057 1.00146.12 A N -ATOM 12555 CE1 HIS B1965 138.421 104.936 117.294 1.00146.12 A C -ATOM 12556 NE2 HIS B1965 138.493 105.325 118.554 1.00146.12 A N -ATOM 12557 N PHE B1966 145.002 103.334 118.990 1.00144.63 A N -ATOM 12558 CA PHE B1966 146.205 102.526 119.085 1.00144.63 A C -ATOM 12559 C PHE B1966 146.967 102.885 120.349 1.00144.63 A C -ATOM 12560 O PHE B1966 146.985 104.042 120.775 1.00144.63 A O -ATOM 12561 CB PHE B1966 147.105 102.714 117.868 1.00144.63 A C -ATOM 12562 CG PHE B1966 147.055 101.573 116.904 1.00144.63 A C -ATOM 12563 CD1 PHE B1966 147.694 100.387 117.191 1.00144.63 A C -ATOM 12564 CD2 PHE B1966 146.376 101.687 115.710 1.00144.63 A C -ATOM 12565 CE1 PHE B1966 147.654 99.332 116.310 1.00144.63 A C -ATOM 12566 CE2 PHE B1966 146.336 100.638 114.820 1.00144.63 A C -ATOM 12567 CZ PHE B1966 146.975 99.458 115.121 1.00144.63 A C -ATOM 12568 N THR B1967 147.599 101.878 120.946 1.00149.97 A N -ATOM 12569 CA THR B1967 148.333 102.046 122.189 1.00149.97 A C -ATOM 12570 C THR B1967 149.691 101.371 122.082 1.00149.97 A C -ATOM 12571 O THR B1967 150.002 100.694 121.098 1.00149.97 A O -ATOM 12572 CB THR B1967 147.570 101.471 123.385 1.00149.97 A C -ATOM 12573 CG2 THR B1967 147.620 99.953 123.353 1.00149.97 A C -ATOM 12574 OG1 THR B1967 148.180 101.928 124.596 1.00149.97 A O -ATOM 12575 N SER B1968 150.500 101.559 123.127 1.00151.57 A N -ATOM 12576 CA SER B1968 151.857 101.023 123.125 1.00151.57 A C -ATOM 12577 C SER B1968 151.858 99.501 123.092 1.00151.57 A C -ATOM 12578 O SER B1968 152.770 98.889 122.529 1.00151.57 A O -ATOM 12579 CB SER B1968 152.621 101.534 124.343 1.00151.57 A C -ATOM 12580 OG SER B1968 151.920 101.239 125.534 1.00151.57 A O -ATOM 12581 N GLU B1969 150.858 98.868 123.707 1.00155.14 A N -ATOM 12582 CA GLU B1969 150.762 97.414 123.633 1.00155.14 A C -ATOM 12583 C GLU B1969 150.375 96.959 122.232 1.00155.14 A C -ATOM 12584 O GLU B1969 150.946 95.996 121.701 1.00155.14 A O -ATOM 12585 CB GLU B1969 149.760 96.901 124.667 1.00155.14 A C -ATOM 12586 CG GLU B1969 148.963 95.673 124.241 1.00155.14 A C -ATOM 12587 CD GLU B1969 149.814 94.429 124.031 1.00155.14 A C -ATOM 12588 OE1 GLU B1969 150.985 94.407 124.468 1.00155.14 A O -ATOM 12589 OE2 GLU B1969 149.301 93.468 123.421 1.00155.14 A O1- -ATOM 12590 N HIS B1970 149.398 97.631 121.622 1.00152.27 A N -ATOM 12591 CA HIS B1970 149.070 97.343 120.233 1.00152.27 A C -ATOM 12592 C HIS B1970 150.295 97.512 119.348 1.00152.27 A C -ATOM 12593 O HIS B1970 150.586 96.660 118.502 1.00152.27 A O -ATOM 12594 CB HIS B1970 147.946 98.262 119.758 1.00152.27 A C -ATOM 12595 CG HIS B1970 146.572 97.771 120.088 1.00152.27 A C -ATOM 12596 CD2 HIS B1970 145.686 97.052 119.359 1.00152.27 A C -ATOM 12597 ND1 HIS B1970 145.959 98.025 121.295 1.00152.27 A N -ATOM 12598 CE1 HIS B1970 144.757 97.479 121.299 1.00152.27 A C -ATOM 12599 NE2 HIS B1970 144.566 96.882 120.137 1.00152.27 A N -ATOM 12600 N ILE B1971 151.043 98.596 119.554 1.00149.51 A N -ATOM 12601 CA ILE B1971 152.234 98.843 118.755 1.00149.51 A C -ATOM 12602 C ILE B1971 153.296 97.785 119.011 1.00149.51 A C -ATOM 12603 O ILE B1971 154.019 97.391 118.092 1.00149.51 A O -ATOM 12604 CB ILE B1971 152.754 100.260 119.040 1.00149.51 A C -ATOM 12605 CG1 ILE B1971 151.789 101.284 118.451 1.00149.51 A C -ATOM 12606 CG2 ILE B1971 154.153 100.458 118.483 1.00149.51 A C -ATOM 12607 CD1 ILE B1971 152.233 102.689 118.652 1.00149.51 A C -ATOM 12608 N LYS B1972 153.419 97.310 120.250 1.00151.94 A N -ATOM 12609 CA LYS B1972 154.402 96.274 120.540 1.00151.94 A C -ATOM 12610 C LYS B1972 154.041 94.968 119.851 1.00151.94 A C -ATOM 12611 O LYS B1972 154.916 94.281 119.311 1.00151.94 A O -ATOM 12612 CB LYS B1972 154.529 96.082 122.050 1.00151.94 A C -ATOM 12613 CG LYS B1972 155.493 94.980 122.470 1.00151.94 A C -ATOM 12614 CD LYS B1972 156.819 95.030 121.709 1.00151.94 A C -ATOM 12615 CE LYS B1972 157.579 96.337 121.904 1.00151.94 A C -ATOM 12616 NZ LYS B1972 158.419 96.627 120.700 1.00151.94 A N1+ -ATOM 12617 N ARG B1973 152.759 94.610 119.852 1.00157.61 A N -ATOM 12618 CA ARG B1973 152.348 93.433 119.096 1.00157.61 A C -ATOM 12619 C ARG B1973 152.523 93.653 117.597 1.00157.61 A C -ATOM 12620 O ARG B1973 152.722 92.690 116.850 1.00157.61 A O -ATOM 12621 CB ARG B1973 150.906 93.067 119.438 1.00157.61 A C -ATOM 12622 CG ARG B1973 150.509 91.658 119.031 1.00157.61 A C -ATOM 12623 CD ARG B1973 149.143 91.277 119.583 1.00157.61 A C -ATOM 12624 NE ARG B1973 148.061 92.037 118.970 1.00157.61 A N -ATOM 12625 CZ ARG B1973 147.533 93.140 119.482 1.00157.61 A C -ATOM 12626 NH1 ARG B1973 147.966 93.649 120.624 1.00157.61 A N1+ -ATOM 12627 NH2 ARG B1973 146.545 93.747 118.834 1.00157.61 A N -ATOM 12628 N CYS B1974 152.455 94.908 117.144 1.00157.73 A N -ATOM 12629 CA CYS B1974 152.740 95.211 115.744 1.00157.73 A C -ATOM 12630 C CYS B1974 154.220 95.047 115.425 1.00157.73 A C -ATOM 12631 O CYS B1974 154.580 94.620 114.323 1.00157.73 A O -ATOM 12632 CB CYS B1974 152.298 96.634 115.409 1.00157.73 A C -ATOM 12633 SG CYS B1974 150.525 96.921 115.440 1.00157.73 A S -ATOM 12634 N THR B1975 155.087 95.408 116.367 1.00156.71 A N -ATOM 12635 CA THR B1975 156.519 95.534 116.134 1.00156.71 A C -ATOM 12636 C THR B1975 157.171 94.211 115.762 1.00156.71 A C -ATOM 12637 O THR B1975 157.712 94.061 114.663 1.00156.71 A O -ATOM 12638 CB THR B1975 157.202 96.101 117.378 1.00156.71 A C -ATOM 12639 CG2 THR B1975 158.674 96.372 117.094 1.00156.71 A C -ATOM 12640 OG1 THR B1975 156.559 97.321 117.764 1.00156.71 A O -ATOM 12641 N ASP B1976 157.119 93.250 116.681 1.00159.23 A N -ATOM 12642 CA ASP B1976 157.794 91.969 116.521 1.00159.23 A C -ATOM 12643 C ASP B1976 157.337 91.255 115.259 1.00159.23 A C -ATOM 12644 O ASP B1976 158.081 90.449 114.692 1.00159.23 A O -ATOM 12645 CB ASP B1976 157.546 91.095 117.749 1.00159.23 A C -ATOM 12646 CG ASP B1976 156.118 91.185 118.243 1.00159.23 A C -ATOM 12647 OD1 ASP B1976 155.337 91.970 117.667 1.00159.23 A O -ATOM 12648 OD2 ASP B1976 155.777 90.472 119.209 1.00159.23 A O1- -ATOM 12649 N LYS B1977 156.111 91.542 114.818 1.00160.74 A N -ATOM 12650 CA LYS B1977 155.629 90.981 113.561 1.00160.74 A C -ATOM 12651 C LYS B1977 156.493 91.434 112.392 1.00160.74 A C -ATOM 12652 O LYS B1977 156.828 90.634 111.510 1.00160.74 A O -ATOM 12653 CB LYS B1977 154.171 91.382 113.338 1.00160.74 A C -ATOM 12654 CG LYS B1977 153.686 91.198 111.910 1.00160.74 A C -ATOM 12655 CD LYS B1977 153.544 89.729 111.543 1.00160.74 A C -ATOM 12656 CE LYS B1977 152.388 89.082 112.287 1.00160.74 A C -ATOM 12657 NZ LYS B1977 152.157 87.683 111.835 1.00160.74 A N1+ -ATOM 12658 N GLY B1978 156.872 92.708 112.374 1.00157.91 A N -ATOM 12659 CA GLY B1978 157.660 93.247 111.285 1.00157.91 A C -ATOM 12660 C GLY B1978 156.993 94.447 110.651 1.00157.91 A C -ATOM 12661 O GLY B1978 157.467 94.981 109.644 1.00157.91 A O -ATOM 12662 N VAL B1979 155.886 94.877 111.242 1.00157.60 A N -ATOM 12663 CA VAL B1979 155.126 96.017 110.746 1.00157.60 A C -ATOM 12664 C VAL B1979 155.655 97.276 111.417 1.00157.60 A C -ATOM 12665 O VAL B1979 155.593 97.407 112.644 1.00157.60 A O -ATOM 12666 CB VAL B1979 153.625 95.836 111.013 1.00157.60 A C -ATOM 12667 CG1 VAL B1979 152.888 97.147 110.820 1.00157.60 A C -ATOM 12668 CG2 VAL B1979 153.058 94.759 110.104 1.00157.60 A C -ATOM 12669 N GLU B1980 156.183 98.204 110.618 1.00154.26 A N -ATOM 12670 CA GLU B1980 156.740 99.441 111.145 1.00154.26 A C -ATOM 12671 C GLU B1980 156.164 100.705 110.526 1.00154.26 A C -ATOM 12672 O GLU B1980 156.341 101.782 111.102 1.00154.26 A O -ATOM 12673 CB GLU B1980 158.266 99.466 110.960 1.00154.26 A C -ATOM 12674 CG GLU B1980 159.012 98.376 111.714 1.00154.26 A C -ATOM 12675 CD GLU B1980 160.512 98.609 111.738 1.00154.26 A C -ATOM 12676 OE1 GLU B1980 160.947 99.740 111.437 1.00154.26 A O -ATOM 12677 OE2 GLU B1980 161.257 97.660 112.059 1.00154.26 A O1- -ATOM 12678 N SER B1981 155.491 100.614 109.384 1.00149.23 A N -ATOM 12679 CA SER B1981 155.011 101.783 108.667 1.00149.23 A C -ATOM 12680 C SER B1981 153.549 101.611 108.282 1.00149.23 A C -ATOM 12681 O SER B1981 153.054 100.493 108.133 1.00149.23 A O -ATOM 12682 CB SER B1981 155.842 102.041 107.408 1.00149.23 A C -ATOM 12683 OG SER B1981 155.161 102.910 106.522 1.00149.23 A O -ATOM 12684 N VAL B1982 152.862 102.741 108.111 1.00146.89 A N -ATOM 12685 CA VAL B1982 151.452 102.710 107.734 1.00146.89 A C -ATOM 12686 C VAL B1982 151.273 102.139 106.336 1.00146.89 A C -ATOM 12687 O VAL B1982 150.243 101.518 106.031 1.00146.89 A O -ATOM 12688 CB VAL B1982 150.855 104.124 107.858 1.00146.89 A C -ATOM 12689 CG1 VAL B1982 149.396 104.135 107.442 1.00146.89 A C -ATOM 12690 CG2 VAL B1982 151.000 104.615 109.279 1.00146.89 A C -ATOM 12691 N PHE B1983 152.264 102.330 105.466 1.00146.79 A N -ATOM 12692 CA PHE B1983 152.142 101.847 104.095 1.00146.79 A C -ATOM 12693 C PHE B1983 151.966 100.333 104.047 1.00146.79 A C -ATOM 12694 O PHE B1983 151.199 99.818 103.226 1.00146.79 A O -ATOM 12695 CB PHE B1983 153.360 102.282 103.280 1.00146.79 A C -ATOM 12696 CG PHE B1983 153.325 103.729 102.872 1.00146.79 A C -ATOM 12697 CD1 PHE B1983 152.179 104.281 102.332 1.00146.79 A C -ATOM 12698 CD2 PHE B1983 154.435 104.538 103.040 1.00146.79 A C -ATOM 12699 CE1 PHE B1983 152.141 105.609 101.959 1.00146.79 A C -ATOM 12700 CE2 PHE B1983 154.402 105.869 102.667 1.00146.79 A C -ATOM 12701 CZ PHE B1983 153.253 106.404 102.125 1.00146.79 A C -ATOM 12702 N ASP B1984 152.650 99.598 104.927 1.00155.57 A N -ATOM 12703 CA ASP B1984 152.478 98.147 104.914 1.00155.57 A C -ATOM 12704 C ASP B1984 151.071 97.760 105.351 1.00155.57 A C -ATOM 12705 O ASP B1984 150.524 96.752 104.891 1.00155.57 A O -ATOM 12706 CB ASP B1984 153.536 97.462 105.785 1.00155.57 A C -ATOM 12707 CG ASP B1984 153.334 97.694 107.270 1.00155.57 A C -ATOM 12708 OD1 ASP B1984 152.225 97.451 107.785 1.00155.57 A O -ATOM 12709 OD2 ASP B1984 154.309 98.094 107.937 1.00155.57 A O1- -ATOM 12710 N ILE B1985 150.477 98.537 106.262 1.00155.93 A N -ATOM 12711 CA ILE B1985 149.079 98.315 106.622 1.00155.93 A C -ATOM 12712 C ILE B1985 148.182 98.556 105.416 1.00155.93 A C -ATOM 12713 O ILE B1985 147.247 97.791 105.154 1.00155.93 A O -ATOM 12714 CB ILE B1985 148.677 99.200 107.815 1.00155.93 A C -ATOM 12715 CG1 ILE B1985 149.334 98.678 109.088 1.00155.93 A C -ATOM 12716 CG2 ILE B1985 147.169 99.236 107.973 1.00155.93 A C -ATOM 12717 CD1 ILE B1985 149.154 97.193 109.286 1.00155.93 A C -ATOM 12718 N MET B1986 148.465 99.613 104.652 1.00156.39 A N -ATOM 12719 CA MET B1986 147.802 99.770 103.365 1.00156.39 A C -ATOM 12720 C MET B1986 148.047 98.571 102.459 1.00156.39 A C -ATOM 12721 O MET B1986 147.252 98.321 101.545 1.00156.39 A O -ATOM 12722 CB MET B1986 148.277 101.047 102.670 1.00156.39 A C -ATOM 12723 CG MET B1986 147.656 102.323 103.204 1.00156.39 A C -ATOM 12724 SD MET B1986 146.149 102.779 102.326 1.00156.39 A S -ATOM 12725 CE MET B1986 146.772 102.986 100.659 1.00156.39 A C -ATOM 12726 N GLU B1987 149.126 97.826 102.691 1.00161.71 A N -ATOM 12727 CA GLU B1987 149.443 96.644 101.901 1.00161.71 A C -ATOM 12728 C GLU B1987 149.181 95.345 102.654 1.00161.71 A C -ATOM 12729 O GLU B1987 149.751 94.307 102.311 1.00161.71 A O -ATOM 12730 CB GLU B1987 150.896 96.699 101.432 1.00161.71 A C -ATOM 12731 CG GLU B1987 151.106 96.035 100.094 1.00161.71 A C -ATOM 12732 CD GLU B1987 150.015 96.398 99.109 1.00161.71 A C -ATOM 12733 OE1 GLU B1987 149.590 97.575 99.089 1.00161.71 A O -ATOM 12734 OE2 GLU B1987 149.575 95.505 98.357 1.00161.71 A O1- -ATOM 12735 N MET B1988 148.337 95.376 103.677 1.00167.34 A N -ATOM 12736 CA MET B1988 148.088 94.191 104.481 1.00167.34 A C -ATOM 12737 C MET B1988 146.779 93.544 104.043 1.00167.34 A C -ATOM 12738 O MET B1988 145.740 94.213 103.984 1.00167.34 A O -ATOM 12739 CB MET B1988 148.054 94.543 105.964 1.00167.34 A C -ATOM 12740 CG MET B1988 148.050 93.318 106.853 1.00167.34 A C -ATOM 12741 SD MET B1988 149.094 92.027 106.159 1.00167.34 A S -ATOM 12742 CE MET B1988 150.717 92.703 106.485 1.00167.34 A C -ATOM 12743 N GLU B1989 146.836 92.254 103.715 1.00171.10 A N -ATOM 12744 CA GLU B1989 145.625 91.477 103.501 1.00171.10 A C -ATOM 12745 C GLU B1989 144.761 91.589 104.747 1.00171.10 A C -ATOM 12746 O GLU B1989 145.207 91.236 105.843 1.00171.10 A O -ATOM 12747 CB GLU B1989 145.969 90.020 103.189 1.00171.10 A C -ATOM 12748 CG GLU B1989 146.862 89.853 101.968 1.00171.10 A C -ATOM 12749 CD GLU B1989 147.298 88.415 101.752 1.00171.10 A C -ATOM 12750 OE1 GLU B1989 147.090 87.586 102.665 1.00171.10 A O -ATOM 12751 OE2 GLU B1989 147.847 88.116 100.669 1.00171.10 A O1- -ATOM 12752 N ASP B1990 143.533 92.091 104.587 1.00172.05 A N -ATOM 12753 CA ASP B1990 142.720 92.582 105.696 1.00172.05 A C -ATOM 12754 C ASP B1990 142.691 91.647 106.895 1.00172.05 A C -ATOM 12755 O ASP B1990 142.675 92.108 108.040 1.00172.05 A O -ATOM 12756 CB ASP B1990 141.288 92.848 105.234 1.00172.05 A C -ATOM 12757 CG ASP B1990 140.316 92.928 106.393 1.00172.05 A C -ATOM 12758 OD1 ASP B1990 139.816 91.870 106.831 1.00172.05 A O -ATOM 12759 OD2 ASP B1990 140.062 94.047 106.884 1.00172.05 A O1- -ATOM 12760 N GLU B1991 142.677 90.337 106.648 1.00172.05 A N -ATOM 12761 CA GLU B1991 142.599 89.393 107.756 1.00172.05 A C -ATOM 12762 C GLU B1991 143.802 89.525 108.680 1.00172.05 A C -ATOM 12763 O GLU B1991 143.675 89.363 109.895 1.00172.05 A O -ATOM 12764 CB GLU B1991 142.483 87.962 107.227 1.00172.05 A C -ATOM 12765 CG GLU B1991 141.689 87.025 108.135 1.00172.05 A C -ATOM 12766 CD GLU B1991 142.242 86.953 109.549 1.00172.05 A C -ATOM 12767 OE1 GLU B1991 143.426 86.585 109.712 1.00172.05 A O -ATOM 12768 OE2 GLU B1991 141.501 87.297 110.495 1.00172.05 A O1- -ATOM 12769 N GLU B1992 144.982 89.795 108.130 1.00170.66 A N -ATOM 12770 CA GLU B1992 146.162 89.856 108.983 1.00170.66 A C -ATOM 12771 C GLU B1992 146.141 91.097 109.865 1.00170.66 A C -ATOM 12772 O GLU B1992 146.456 91.018 111.059 1.00170.66 A O -ATOM 12773 CB GLU B1992 147.428 89.792 108.132 1.00170.66 A C -ATOM 12774 CG GLU B1992 147.746 88.395 107.586 1.00170.66 A C -ATOM 12775 CD GLU B1992 146.619 87.790 106.753 1.00170.66 A C -ATOM 12776 OE1 GLU B1992 145.834 88.554 106.147 1.00170.66 A O -ATOM 12777 OE2 GLU B1992 146.514 86.545 106.714 1.00170.66 A O1- -ATOM 12778 N ARG B1993 145.737 92.243 109.309 1.00168.41 A N -ATOM 12779 CA ARG B1993 145.538 93.422 110.144 1.00168.41 A C -ATOM 12780 C ARG B1993 144.479 93.153 111.203 1.00168.41 A C -ATOM 12781 O ARG B1993 144.627 93.555 112.360 1.00168.41 A O -ATOM 12782 CB ARG B1993 145.158 94.640 109.291 1.00168.41 A C -ATOM 12783 CG ARG B1993 144.882 94.371 107.819 1.00168.41 A C -ATOM 12784 CD ARG B1993 144.417 95.632 107.086 1.00168.41 A C -ATOM 12785 NE ARG B1993 144.377 95.456 105.638 1.00168.41 A N -ATOM 12786 CZ ARG B1993 143.807 96.302 104.789 1.00168.41 A C -ATOM 12787 NH1 ARG B1993 143.202 97.402 105.207 1.00168.41 A N1+ -ATOM 12788 NH2 ARG B1993 143.842 96.034 103.488 1.00168.41 A N -ATOM 12789 N ASN B1994 143.403 92.459 110.830 1.00170.05 A N -ATOM 12790 CA ASN B1994 142.348 92.158 111.790 1.00170.05 A C -ATOM 12791 C ASN B1994 142.857 91.266 112.917 1.00170.05 A C -ATOM 12792 O ASN B1994 142.856 91.657 114.087 1.00170.05 A O -ATOM 12793 CB ASN B1994 141.168 91.504 111.079 1.00170.05 A C -ATOM 12794 CG ASN B1994 140.481 92.447 110.125 1.00170.05 A C -ATOM 12795 ND2 ASN B1994 139.604 91.910 109.287 1.00170.05 A N -ATOM 12796 OD1 ASN B1994 140.741 93.647 110.136 1.00170.05 A O -ATOM 12797 N ALA B1995 143.295 90.057 112.576 1.00168.17 A N -ATOM 12798 CA ALA B1995 143.683 89.083 113.588 1.00168.17 A C -ATOM 12799 C ALA B1995 144.838 89.596 114.435 1.00168.17 A C -ATOM 12800 O ALA B1995 144.889 89.343 115.644 1.00168.17 A O -ATOM 12801 CB ALA B1995 144.045 87.757 112.925 1.00168.17 A C -ATOM 12802 N LEU B1996 145.779 90.316 113.822 1.00164.81 A N -ATOM 12803 CA LEU B1996 146.890 90.858 114.585 1.00164.81 A C -ATOM 12804 C LEU B1996 146.461 91.980 115.525 1.00164.81 A C -ATOM 12805 O LEU B1996 147.084 92.159 116.577 1.00164.81 A O -ATOM 12806 CB LEU B1996 147.979 91.347 113.628 1.00164.81 A C -ATOM 12807 CG LEU B1996 149.249 91.967 114.210 1.00164.81 A C -ATOM 12808 CD1 LEU B1996 149.862 91.067 115.268 1.00164.81 A C -ATOM 12809 CD2 LEU B1996 150.248 92.238 113.101 1.00164.81 A C -ATOM 12810 N LEU B1997 145.409 92.722 115.189 1.00163.88 A N -ATOM 12811 CA LEU B1997 145.014 93.909 115.940 1.00163.88 A C -ATOM 12812 C LEU B1997 143.592 93.761 116.455 1.00163.88 A C -ATOM 12813 O LEU B1997 142.651 93.648 115.664 1.00163.88 A O -ATOM 12814 CB LEU B1997 145.112 95.161 115.069 1.00163.88 A C -ATOM 12815 CG LEU B1997 146.353 95.252 114.186 1.00163.88 A C -ATOM 12816 CD1 LEU B1997 146.301 96.494 113.316 1.00163.88 A C -ATOM 12817 CD2 LEU B1997 147.608 95.223 115.036 1.00163.88 A C -ATOM 12818 N GLN B1998 143.428 93.824 117.771 1.00161.79 A N -ATOM 12819 CA GLN B1998 142.094 93.737 118.345 1.00161.79 A C -ATOM 12820 C GLN B1998 141.250 94.901 117.844 1.00161.79 A C -ATOM 12821 O GLN B1998 141.738 96.025 117.700 1.00161.79 A O -ATOM 12822 CB GLN B1998 142.165 93.737 119.871 1.00161.79 A C -ATOM 12823 CG GLN B1998 143.416 93.074 120.440 1.00161.79 A C -ATOM 12824 CD GLN B1998 143.745 91.739 119.791 1.00161.79 A C -ATOM 12825 NE2 GLN B1998 142.740 90.882 119.637 1.00161.79 A N -ATOM 12826 OE1 GLN B1998 144.895 91.483 119.435 1.00161.79 A O -ATOM 12827 N LEU B1999 139.979 94.626 117.559 1.00168.09 A N -ATOM 12828 CA LEU B1999 139.169 95.577 116.817 1.00168.09 A C -ATOM 12829 C LEU B1999 137.715 95.510 117.264 1.00168.09 A C -ATOM 12830 O LEU B1999 137.330 94.711 118.122 1.00168.09 A O -ATOM 12831 CB LEU B1999 139.280 95.323 115.309 1.00168.09 A C -ATOM 12832 CG LEU B1999 139.025 93.916 114.751 1.00168.09 A C -ATOM 12833 CD1 LEU B1999 137.550 93.513 114.740 1.00168.09 A C -ATOM 12834 CD2 LEU B1999 139.592 93.810 113.350 1.00168.09 A C -ATOM 12835 N THR B2000 136.920 96.384 116.657 1.00172.17 A N -ATOM 12836 CA THR B2000 135.465 96.333 116.685 1.00172.17 A C -ATOM 12837 C THR B2000 135.072 96.416 115.211 1.00172.17 A C -ATOM 12838 O THR B2000 135.900 96.253 114.309 1.00172.17 A O -ATOM 12839 CB THR B2000 134.860 97.466 117.528 1.00172.17 A C -ATOM 12840 CG2 THR B2000 135.468 97.489 118.928 1.00172.17 A C -ATOM 12841 OG1 THR B2000 135.099 98.732 116.892 1.00172.17 A O -ATOM 12842 N ASP B2001 133.790 96.647 114.940 1.00175.88 A N -ATOM 12843 CA ASP B2001 133.439 97.154 113.620 1.00175.88 A C -ATOM 12844 C ASP B2001 134.198 98.447 113.344 1.00175.88 A C -ATOM 12845 O ASP B2001 134.867 98.594 112.309 1.00175.88 A O -ATOM 12846 CB ASP B2001 131.930 97.390 113.521 1.00175.88 A C -ATOM 12847 CG ASP B2001 131.112 96.187 113.954 1.00175.88 A C -ATOM 12848 OD1 ASP B2001 131.636 95.054 113.894 1.00175.88 A O -ATOM 12849 OD2 ASP B2001 129.939 96.372 114.345 1.00175.88 A O1- -ATOM 12850 N SER B2002 134.159 99.369 114.307 1.00169.82 A N -ATOM 12851 CA SER B2002 134.683 100.710 114.085 1.00169.82 A C -ATOM 12852 C SER B2002 136.203 100.726 114.044 1.00169.82 A C -ATOM 12853 O SER B2002 136.790 101.506 113.294 1.00169.82 A O -ATOM 12854 CB SER B2002 134.180 101.656 115.170 1.00169.82 A C -ATOM 12855 OG SER B2002 134.792 101.364 116.410 1.00169.82 A O -ATOM 12856 N GLN B2003 136.868 99.910 114.862 1.00165.44 A N -ATOM 12857 CA GLN B2003 138.325 99.987 114.903 1.00165.44 A C -ATOM 12858 C GLN B2003 138.921 99.680 113.535 1.00165.44 A C -ATOM 12859 O GLN B2003 139.618 100.518 112.947 1.00165.44 A O -ATOM 12860 CB GLN B2003 138.885 99.048 115.968 1.00165.44 A C -ATOM 12861 CG GLN B2003 138.228 99.185 117.342 1.00165.44 A C -ATOM 12862 CD GLN B2003 138.167 100.613 117.855 1.00165.44 A C -ATOM 12863 NE2 GLN B2003 139.017 100.927 118.824 1.00165.44 A N -ATOM 12864 OE1 GLN B2003 137.351 101.420 117.404 1.00165.44 A O -ATOM 12865 N ILE B2004 138.590 98.514 112.977 1.00165.63 A N -ATOM 12866 CA ILE B2004 139.072 98.194 111.640 1.00165.63 A C -ATOM 12867 C ILE B2004 138.537 99.200 110.631 1.00165.63 A C -ATOM 12868 O ILE B2004 139.298 99.732 109.812 1.00165.63 A O -ATOM 12869 CB ILE B2004 138.714 96.743 111.255 1.00165.63 A C -ATOM 12870 CG1 ILE B2004 139.114 96.464 109.803 1.00165.63 A C -ATOM 12871 CG2 ILE B2004 137.234 96.457 111.464 1.00165.63 A C -ATOM 12872 CD1 ILE B2004 140.575 96.730 109.508 1.00165.63 A C -ATOM 12873 N ALA B2005 137.238 99.519 110.701 1.00162.23 A N -ATOM 12874 CA ALA B2005 136.653 100.397 109.692 1.00162.23 A C -ATOM 12875 C ALA B2005 137.390 101.730 109.623 1.00162.23 A C -ATOM 12876 O ALA B2005 137.916 102.111 108.570 1.00162.23 A O -ATOM 12877 CB ALA B2005 135.171 100.619 109.991 1.00162.23 A C -ATOM 12878 N ASP B2006 137.501 102.418 110.755 1.00156.75 A N -ATOM 12879 CA ASP B2006 138.021 103.776 110.766 1.00156.75 A C -ATOM 12880 C ASP B2006 139.538 103.808 110.636 1.00156.75 A C -ATOM 12881 O ASP B2006 140.083 104.729 110.023 1.00156.75 A O -ATOM 12882 CB ASP B2006 137.574 104.500 112.037 1.00156.75 A C -ATOM 12883 CG ASP B2006 137.185 105.942 111.773 1.00156.75 A C -ATOM 12884 OD1 ASP B2006 136.860 106.271 110.613 1.00156.75 A O -ATOM 12885 OD2 ASP B2006 137.222 106.750 112.726 1.00156.75 A O1- -ATOM 12886 N VAL B2007 140.251 102.832 111.205 1.00152.32 A N -ATOM 12887 CA VAL B2007 141.698 102.821 111.024 1.00152.32 A C -ATOM 12888 C VAL B2007 142.047 102.576 109.560 1.00152.32 A C -ATOM 12889 O VAL B2007 142.907 103.259 108.985 1.00152.32 A O -ATOM 12890 CB VAL B2007 142.343 101.783 111.959 1.00152.32 A C -ATOM 12891 CG1 VAL B2007 143.769 101.493 111.535 1.00152.32 A C -ATOM 12892 CG2 VAL B2007 142.310 102.299 113.384 1.00152.32 A C -ATOM 12893 N ALA B2008 141.366 101.621 108.922 1.00151.84 A N -ATOM 12894 CA ALA B2008 141.603 101.404 107.501 1.00151.84 A C -ATOM 12895 C ALA B2008 141.203 102.627 106.685 1.00151.84 A C -ATOM 12896 O ALA B2008 141.847 102.942 105.678 1.00151.84 A O -ATOM 12897 CB ALA B2008 140.852 100.162 107.027 1.00151.84 A C -ATOM 12898 N ARG B2009 140.144 103.331 107.098 1.00151.61 A N -ATOM 12899 CA ARG B2009 139.770 104.563 106.408 1.00151.61 A C -ATOM 12900 C ARG B2009 140.848 105.634 106.552 1.00151.61 A C -ATOM 12901 O ARG B2009 141.156 106.355 105.593 1.00151.61 A O -ATOM 12902 CB ARG B2009 138.436 105.075 106.945 1.00151.61 A C -ATOM 12903 CG ARG B2009 137.904 106.294 106.220 1.00151.61 A C -ATOM 12904 CD ARG B2009 136.521 106.664 106.727 1.00151.61 A C -ATOM 12905 NE ARG B2009 136.555 107.179 108.090 1.00151.61 A N -ATOM 12906 CZ ARG B2009 136.639 108.465 108.398 1.00151.61 A C -ATOM 12907 NH1 ARG B2009 136.704 109.397 107.462 1.00151.61 A N1+ -ATOM 12908 NH2 ARG B2009 136.656 108.826 109.677 1.00151.61 A N -ATOM 12909 N PHE B2010 141.423 105.759 107.747 1.00142.73 A N -ATOM 12910 CA PHE B2010 142.552 106.663 107.926 1.00142.73 A C -ATOM 12911 C PHE B2010 143.669 106.311 106.961 1.00142.73 A C -ATOM 12912 O PHE B2010 144.283 107.199 106.359 1.00142.73 A O -ATOM 12913 CB PHE B2010 143.057 106.603 109.369 1.00142.73 A C -ATOM 12914 CG PHE B2010 144.350 107.343 109.600 1.00142.73 A C -ATOM 12915 CD1 PHE B2010 144.345 108.603 110.157 1.00142.73 A C -ATOM 12916 CD2 PHE B2010 145.568 106.767 109.286 1.00142.73 A C -ATOM 12917 CE1 PHE B2010 145.526 109.279 110.380 1.00142.73 A C -ATOM 12918 CE2 PHE B2010 146.746 107.440 109.502 1.00142.73 A C -ATOM 12919 CZ PHE B2010 146.725 108.697 110.049 1.00142.73 A C -ATOM 12920 N CYS B2011 143.956 105.016 106.815 1.00148.08 A N -ATOM 12921 CA CYS B2011 144.965 104.601 105.845 1.00148.08 A C -ATOM 12922 C CYS B2011 144.645 105.150 104.461 1.00148.08 A C -ATOM 12923 O CYS B2011 145.547 105.562 103.724 1.00148.08 A O -ATOM 12924 CB CYS B2011 145.072 103.080 105.802 1.00148.08 A C -ATOM 12925 SG CYS B2011 145.532 102.338 107.372 1.00148.08 A S -ATOM 12926 N ASN B2012 143.362 105.171 104.096 1.00146.05 A N -ATOM 12927 CA ASN B2012 142.961 105.798 102.843 1.00146.05 A C -ATOM 12928 C ASN B2012 143.310 107.278 102.846 1.00146.05 A C -ATOM 12929 O ASN B2012 143.833 107.803 101.857 1.00146.05 A O -ATOM 12930 CB ASN B2012 141.461 105.624 102.611 1.00146.05 A C -ATOM 12931 CG ASN B2012 141.036 104.173 102.512 1.00146.05 A C -ATOM 12932 ND2 ASN B2012 141.281 103.403 103.565 1.00146.05 A N -ATOM 12933 OD1 ASN B2012 140.476 103.755 101.502 1.00146.05 A O -ATOM 12934 N ARG B2013 143.018 107.970 103.947 1.00136.57 A N -ATOM 12935 CA ARG B2013 143.278 109.406 103.989 1.00136.57 A C -ATOM 12936 C ARG B2013 144.775 109.698 103.943 1.00136.57 A C -ATOM 12937 O ARG B2013 145.194 110.755 103.456 1.00136.57 A O -ATOM 12938 CB ARG B2013 142.634 110.016 105.232 1.00136.57 A C -ATOM 12939 CG ARG B2013 142.768 111.520 105.313 1.00136.57 A C -ATOM 12940 CD ARG B2013 142.000 112.219 104.221 1.00136.57 A C -ATOM 12941 NE ARG B2013 142.511 113.567 104.012 1.00136.57 A N -ATOM 12942 CZ ARG B2013 143.499 113.864 103.180 1.00136.57 A C -ATOM 12943 NH1 ARG B2013 144.101 112.931 102.462 1.00136.57 A N1+ -ATOM 12944 NH2 ARG B2013 143.889 115.129 103.062 1.00136.57 A N -ATOM 12945 N TYR B2014 145.593 108.771 104.431 1.00132.89 A N -ATOM 12946 CA TYR B2014 147.035 108.950 104.457 1.00132.89 A C -ATOM 12947 C TYR B2014 147.559 109.110 103.031 1.00132.89 A C -ATOM 12948 O TYR B2014 147.238 108.285 102.171 1.00132.89 A O -ATOM 12949 CB TYR B2014 147.686 107.737 105.117 1.00132.89 A C -ATOM 12950 CG TYR B2014 149.118 107.900 105.559 1.00132.89 A C -ATOM 12951 CD1 TYR B2014 150.165 107.655 104.687 1.00132.89 A C -ATOM 12952 CD2 TYR B2014 149.422 108.251 106.864 1.00132.89 A C -ATOM 12953 CE1 TYR B2014 151.472 107.778 105.093 1.00132.89 A C -ATOM 12954 CE2 TYR B2014 150.728 108.377 107.278 1.00132.89 A C -ATOM 12955 CZ TYR B2014 151.748 108.139 106.387 1.00132.89 A C -ATOM 12956 OH TYR B2014 153.056 108.262 106.788 1.00132.89 A O -ATOM 12957 N PRO B2015 148.330 110.126 102.752 1.00130.89 A N -ATOM 12958 CA PRO B2015 148.667 110.428 101.357 1.00130.89 A C -ATOM 12959 C PRO B2015 149.861 109.615 100.876 1.00130.89 A C -ATOM 12960 O PRO B2015 150.978 109.765 101.388 1.00130.89 A O -ATOM 12961 CB PRO B2015 148.972 111.927 101.389 1.00130.89 A C -ATOM 12962 CG PRO B2015 149.534 112.144 102.755 1.00130.89 A C -ATOM 12963 CD PRO B2015 148.857 111.148 103.675 1.00130.89 A C -ATOM 12964 N ASN B2016 149.637 108.761 99.886 1.00139.03 A N -ATOM 12965 CA ASN B2016 150.729 108.129 99.160 1.00139.03 A C -ATOM 12966 C ASN B2016 150.785 108.759 97.778 1.00139.03 A C -ATOM 12967 O ASN B2016 149.779 108.802 97.066 1.00139.03 A O -ATOM 12968 CB ASN B2016 150.576 106.608 99.092 1.00139.03 A C -ATOM 12969 CG ASN B2016 149.537 106.138 98.089 1.00139.03 A C -ATOM 12970 ND2 ASN B2016 149.921 105.147 97.286 1.00139.03 A N -ATOM 12971 OD1 ASN B2016 148.400 106.621 98.053 1.00139.03 A O -ATOM 12972 N ILE B2017 151.922 109.342 97.435 1.00136.38 A N -ATOM 12973 CA ILE B2017 152.026 110.085 96.191 1.00136.38 A C -ATOM 12974 C ILE B2017 153.359 109.760 95.545 1.00136.38 A C -ATOM 12975 O ILE B2017 154.360 109.535 96.235 1.00136.38 A O -ATOM 12976 CB ILE B2017 151.850 111.596 96.411 1.00136.38 A C -ATOM 12977 CG1 ILE B2017 153.134 112.244 96.882 1.00136.38 A C -ATOM 12978 CG2 ILE B2017 150.835 111.865 97.502 1.00136.38 A C -ATOM 12979 CD1 ILE B2017 152.852 113.565 97.496 1.00136.38 A C -ATOM 12980 N GLU B2018 153.357 109.689 94.225 1.00144.88 A N -ATOM 12981 CA GLU B2018 154.487 109.175 93.474 1.00144.88 A C -ATOM 12982 C GLU B2018 155.011 110.262 92.548 1.00144.88 A C -ATOM 12983 O GLU B2018 154.231 110.916 91.848 1.00144.88 A O -ATOM 12984 CB GLU B2018 154.076 107.920 92.701 1.00144.88 A C -ATOM 12985 CG GLU B2018 153.951 106.679 93.588 1.00144.88 A C -ATOM 12986 CD GLU B2018 152.534 106.385 94.040 1.00144.88 A C -ATOM 12987 OE1 GLU B2018 151.616 107.138 93.657 1.00144.88 A O -ATOM 12988 OE2 GLU B2018 152.341 105.381 94.766 1.00144.88 A O1- -ATOM 12989 N LEU B2019 156.327 110.466 92.563 1.00134.51 A N -ATOM 12990 CA LEU B2019 156.936 111.586 91.861 1.00134.51 A C -ATOM 12991 C LEU B2019 158.135 111.135 91.043 1.00134.51 A C -ATOM 12992 O LEU B2019 158.819 110.168 91.385 1.00134.51 A O -ATOM 12993 CB LEU B2019 157.369 112.695 92.832 1.00134.51 A C -ATOM 12994 CG LEU B2019 158.466 112.437 93.867 1.00134.51 A C -ATOM 12995 CD1 LEU B2019 159.856 112.736 93.321 1.00134.51 A C -ATOM 12996 CD2 LEU B2019 158.215 113.254 95.126 1.00134.51 A C -ATOM 12997 N SER B2020 158.390 111.875 89.969 1.00134.94 A N -ATOM 12998 CA SER B2020 159.543 111.668 89.105 1.00134.94 A C -ATOM 12999 C SER B2020 160.232 112.997 88.829 1.00134.94 A C -ATOM 13000 O SER B2020 159.575 113.992 88.522 1.00134.94 A O -ATOM 13001 CB SER B2020 159.133 111.024 87.782 1.00134.94 A C -ATOM 13002 OG SER B2020 160.194 111.093 86.848 1.00134.94 A O -ATOM 13003 N TYR B2021 161.560 113.008 88.905 1.00134.34 A N -ATOM 13004 CA TYR B2021 162.332 114.217 88.673 1.00134.34 A C -ATOM 13005 C TYR B2021 163.186 114.042 87.427 1.00134.34 A C -ATOM 13006 O TYR B2021 163.583 112.928 87.078 1.00134.34 A O -ATOM 13007 CB TYR B2021 163.237 114.548 89.865 1.00134.34 A C -ATOM 13008 CG TYR B2021 164.418 113.629 89.954 1.00134.34 A C -ATOM 13009 CD1 TYR B2021 165.648 113.996 89.431 1.00134.34 A C -ATOM 13010 CD2 TYR B2021 164.297 112.379 90.533 1.00134.34 A C -ATOM 13011 CE1 TYR B2021 166.722 113.151 89.495 1.00134.34 A C -ATOM 13012 CE2 TYR B2021 165.365 111.528 90.602 1.00134.34 A C -ATOM 13013 CZ TYR B2021 166.576 111.916 90.081 1.00134.34 A C -ATOM 13014 OH TYR B2021 167.651 111.063 90.150 1.00134.34 A O -ATOM 13015 N GLU B2022 163.476 115.159 86.763 1.00143.63 A N -ATOM 13016 CA GLU B2022 164.328 115.145 85.579 1.00143.63 A C -ATOM 13017 C GLU B2022 165.132 116.434 85.537 1.00143.63 A C -ATOM 13018 O GLU B2022 164.570 117.528 85.652 1.00143.63 A O -ATOM 13019 CB GLU B2022 163.498 114.980 84.305 1.00143.63 A C -ATOM 13020 CG GLU B2022 162.983 113.563 84.095 1.00143.63 A C -ATOM 13021 CD GLU B2022 161.878 113.484 83.063 1.00143.63 A C -ATOM 13022 OE1 GLU B2022 161.603 114.512 82.411 1.00143.63 A O -ATOM 13023 OE2 GLU B2022 161.283 112.395 82.909 1.00143.63 A O1- -ATOM 13024 N VAL B2023 166.444 116.297 85.384 1.00144.10 A N -ATOM 13025 CA VAL B2023 167.328 117.447 85.247 1.00144.10 A C -ATOM 13026 C VAL B2023 167.345 117.843 83.776 1.00144.10 A C -ATOM 13027 O VAL B2023 167.854 117.103 82.932 1.00144.10 A O -ATOM 13028 CB VAL B2023 168.739 117.137 85.751 1.00144.10 A C -ATOM 13029 CG1 VAL B2023 169.628 118.346 85.570 1.00144.10 A C -ATOM 13030 CG2 VAL B2023 168.698 116.714 87.206 1.00144.10 A C -ATOM 13031 N VAL B2024 166.797 119.016 83.469 1.00148.84 A N -ATOM 13032 CA VAL B2024 166.686 119.448 82.082 1.00148.84 A C -ATOM 13033 C VAL B2024 168.067 119.781 81.538 1.00148.84 A C -ATOM 13034 O VAL B2024 168.812 120.571 82.132 1.00148.84 A O -ATOM 13035 CB VAL B2024 165.739 120.651 81.971 1.00148.84 A C -ATOM 13036 CG1 VAL B2024 165.861 121.294 80.601 1.00148.84 A C -ATOM 13037 CG2 VAL B2024 164.305 120.217 82.233 1.00148.84 A C -ATOM 13038 N ASP B2025 168.410 119.178 80.398 1.00154.89 A N -ATOM 13039 CA ASP B2025 169.683 119.414 79.718 1.00154.89 A C -ATOM 13040 C ASP B2025 170.864 119.170 80.652 1.00154.89 A C -ATOM 13041 O ASP B2025 171.780 119.986 80.770 1.00154.89 A O -ATOM 13042 CB ASP B2025 169.736 120.823 79.125 1.00154.89 A C -ATOM 13043 CG ASP B2025 168.830 120.982 77.921 1.00154.89 A C -ATOM 13044 OD1 ASP B2025 168.221 119.977 77.499 1.00154.89 A O -ATOM 13045 OD2 ASP B2025 168.729 122.110 77.396 1.00154.89 A O1- -ATOM 13046 N LYS B2026 170.833 118.022 81.331 1.00155.53 A N -ATOM 13047 CA LYS B2026 171.905 117.690 82.261 1.00155.53 A C -ATOM 13048 C LYS B2026 173.238 117.494 81.555 1.00155.53 A C -ATOM 13049 O LYS B2026 174.286 117.558 82.205 1.00155.53 A O -ATOM 13050 CB LYS B2026 171.548 116.434 83.054 1.00155.53 A C -ATOM 13051 CG LYS B2026 171.490 115.168 82.223 1.00155.53 A C -ATOM 13052 CD LYS B2026 171.264 113.953 83.104 1.00155.53 A C -ATOM 13053 CE LYS B2026 172.335 113.849 84.178 1.00155.53 A C -ATOM 13054 NZ LYS B2026 173.704 113.779 83.597 1.00155.53 A N1+ -ATOM 13055 N ASP B2027 173.224 117.253 80.244 1.00160.26 A N -ATOM 13056 CA ASP B2027 174.473 117.096 79.510 1.00160.26 A C -ATOM 13057 C ASP B2027 175.078 118.447 79.151 1.00160.26 A C -ATOM 13058 O ASP B2027 176.267 118.686 79.386 1.00160.26 A O -ATOM 13059 CB ASP B2027 174.238 116.263 78.250 1.00160.26 A C -ATOM 13060 CG ASP B2027 173.785 114.855 78.562 1.00160.26 A C -ATOM 13061 OD1 ASP B2027 174.167 114.329 79.629 1.00160.26 A O -ATOM 13062 OD2 ASP B2027 173.047 114.272 77.741 1.00160.26 A O1- -ATOM 13063 N SER B2028 174.271 119.343 78.586 1.00157.69 A N -ATOM 13064 CA SER B2028 174.755 120.651 78.145 1.00157.69 A C -ATOM 13065 C SER B2028 174.568 121.675 79.264 1.00157.69 A C -ATOM 13066 O SER B2028 173.777 122.614 79.178 1.00157.69 A O -ATOM 13067 CB SER B2028 174.040 121.079 76.871 1.00157.69 A C -ATOM 13068 OG SER B2028 174.348 122.424 76.550 1.00157.69 A O -ATOM 13069 N ILE B2029 175.329 121.475 80.335 1.00152.04 A N -ATOM 13070 CA ILE B2029 175.312 122.373 81.480 1.00152.04 A C -ATOM 13071 C ILE B2029 176.748 122.629 81.913 1.00152.04 A C -ATOM 13072 O ILE B2029 177.607 121.746 81.809 1.00152.04 A O -ATOM 13073 CB ILE B2029 174.462 121.800 82.634 1.00152.04 A C -ATOM 13074 CG1 ILE B2029 174.136 122.890 83.652 1.00152.04 A C -ATOM 13075 CG2 ILE B2029 175.158 120.625 83.300 1.00152.04 A C -ATOM 13076 CD1 ILE B2029 172.916 122.581 84.472 1.00152.04 A C -ATOM 13077 N ARG B2030 177.016 123.850 82.373 1.00151.04 A N -ATOM 13078 CA ARG B2030 178.371 124.268 82.697 1.00151.04 A C -ATOM 13079 C ARG B2030 178.361 125.074 83.988 1.00151.04 A C -ATOM 13080 O ARG B2030 177.324 125.587 84.417 1.00151.04 A O -ATOM 13081 CB ARG B2030 178.990 125.091 81.557 1.00151.04 A C -ATOM 13082 CG ARG B2030 180.514 125.126 81.545 1.00151.04 A C -ATOM 13083 CD ARG B2030 181.101 123.730 81.422 1.00151.04 A C -ATOM 13084 NE ARG B2030 181.370 123.129 82.723 1.00151.04 A N -ATOM 13085 CZ ARG B2030 181.593 121.837 82.917 1.00151.04 A C -ATOM 13086 NH1 ARG B2030 181.566 120.973 81.916 1.00151.04 A N1+ -ATOM 13087 NH2 ARG B2030 181.846 121.400 84.147 1.00151.04 A N -ATOM 13088 N SER B2031 179.537 125.170 84.606 1.00149.75 A N -ATOM 13089 CA SER B2031 179.676 125.896 85.862 1.00149.75 A C -ATOM 13090 C SER B2031 179.258 127.349 85.694 1.00149.75 A C -ATOM 13091 O SER B2031 179.633 128.010 84.721 1.00149.75 A O -ATOM 13092 CB SER B2031 181.119 125.819 86.359 1.00149.75 A C -ATOM 13093 OG SER B2031 181.308 126.655 87.487 1.00149.75 A O -ATOM 13094 N GLY B2032 178.474 127.843 86.648 1.00146.84 A N -ATOM 13095 CA GLY B2032 177.982 129.197 86.623 1.00146.84 A C -ATOM 13096 C GLY B2032 176.698 129.388 85.848 1.00146.84 A C -ATOM 13097 O GLY B2032 176.051 130.431 85.996 1.00146.84 A O -ATOM 13098 N GLY B2033 176.309 128.416 85.028 1.00146.26 A N -ATOM 13099 CA GLY B2033 175.076 128.499 84.286 1.00146.26 A C -ATOM 13100 C GLY B2033 173.889 128.110 85.137 1.00146.26 A C -ATOM 13101 O GLY B2033 174.026 127.433 86.160 1.00146.26 A O -ATOM 13102 N PRO B2034 172.696 128.543 84.737 1.00142.05 A N -ATOM 13103 CA PRO B2034 171.492 128.164 85.483 1.00142.05 A C -ATOM 13104 C PRO B2034 171.255 126.664 85.415 1.00142.05 A C -ATOM 13105 O PRO B2034 171.529 126.017 84.403 1.00142.05 A O -ATOM 13106 CB PRO B2034 170.375 128.943 84.778 1.00142.05 A C -ATOM 13107 CG PRO B2034 171.073 130.025 84.019 1.00142.05 A C -ATOM 13108 CD PRO B2034 172.390 129.446 83.618 1.00142.05 A C -ATOM 13109 N VAL B2035 170.738 126.115 86.510 1.00134.97 A N -ATOM 13110 CA VAL B2035 170.378 124.708 86.607 1.00134.97 A C -ATOM 13111 C VAL B2035 168.897 124.631 86.929 1.00134.97 A C -ATOM 13112 O VAL B2035 168.437 125.247 87.898 1.00134.97 A O -ATOM 13113 CB VAL B2035 171.198 123.978 87.684 1.00134.97 A C -ATOM 13114 CG1 VAL B2035 171.014 122.479 87.551 1.00134.97 A C -ATOM 13115 CG2 VAL B2035 172.660 124.357 87.587 1.00134.97 A C -ATOM 13116 N VAL B2036 168.158 123.876 86.123 1.00135.43 A N -ATOM 13117 CA VAL B2036 166.714 123.748 86.254 1.00135.43 A C -ATOM 13118 C VAL B2036 166.362 122.271 86.357 1.00135.43 A C -ATOM 13119 O VAL B2036 166.876 121.447 85.592 1.00135.43 A O -ATOM 13120 CB VAL B2036 165.977 124.413 85.078 1.00135.43 A C -ATOM 13121 CG1 VAL B2036 166.514 123.902 83.751 1.00135.43 A C -ATOM 13122 CG2 VAL B2036 164.486 124.170 85.183 1.00135.43 A C -ATOM 13123 N VAL B2037 165.503 121.940 87.316 1.00133.83 A N -ATOM 13124 CA VAL B2037 165.047 120.578 87.554 1.00133.83 A C -ATOM 13125 C VAL B2037 163.527 120.580 87.551 1.00133.83 A C -ATOM 13126 O VAL B2037 162.902 121.435 88.190 1.00133.83 A O -ATOM 13127 CB VAL B2037 165.584 120.020 88.884 1.00133.83 A C -ATOM 13128 CG1 VAL B2037 164.964 118.674 89.175 1.00133.83 A C -ATOM 13129 CG2 VAL B2037 167.093 119.905 88.839 1.00133.83 A C -ATOM 13130 N LEU B2038 162.932 119.632 86.833 1.00136.17 A N -ATOM 13131 CA LEU B2038 161.485 119.530 86.714 1.00136.17 A C -ATOM 13132 C LEU B2038 160.996 118.305 87.472 1.00136.17 A C -ATOM 13133 O LEU B2038 161.515 117.201 87.279 1.00136.17 A O -ATOM 13134 CB LEU B2038 161.068 119.448 85.246 1.00136.17 A C -ATOM 13135 CG LEU B2038 159.567 119.324 85.005 1.00136.17 A C -ATOM 13136 CD1 LEU B2038 158.868 120.582 85.476 1.00136.17 A C -ATOM 13137 CD2 LEU B2038 159.272 119.055 83.539 1.00136.17 A C -ATOM 13138 N VAL B2039 159.990 118.497 88.320 1.00136.30 A N -ATOM 13139 CA VAL B2039 159.461 117.441 89.174 1.00136.30 A C -ATOM 13140 C VAL B2039 157.982 117.255 88.868 1.00136.30 A C -ATOM 13141 O VAL B2039 157.225 118.229 88.819 1.00136.30 A O -ATOM 13142 CB VAL B2039 159.675 117.763 90.664 1.00136.30 A C -ATOM 13143 CG1 VAL B2039 158.965 116.745 91.527 1.00136.30 A C -ATOM 13144 CG2 VAL B2039 161.154 117.784 90.986 1.00136.30 A C -ATOM 13145 N GLN B2040 157.577 116.005 88.665 1.00137.27 A N -ATOM 13146 CA GLN B2040 156.196 115.636 88.397 1.00137.27 A C -ATOM 13147 C GLN B2040 155.661 114.865 89.592 1.00137.27 A C -ATOM 13148 O GLN B2040 156.260 113.868 90.006 1.00137.27 A O -ATOM 13149 CB GLN B2040 156.098 114.776 87.137 1.00137.27 A C -ATOM 13150 CG GLN B2040 154.807 114.944 86.370 1.00137.27 A C -ATOM 13151 CD GLN B2040 154.828 116.181 85.504 1.00137.27 A C -ATOM 13152 NE2 GLN B2040 153.651 116.706 85.186 1.00137.27 A N -ATOM 13153 OE1 GLN B2040 155.895 116.663 85.127 1.00137.27 A O -ATOM 13154 N LEU B2041 154.540 115.325 90.139 1.00136.82 A N -ATOM 13155 CA LEU B2041 153.915 114.719 91.305 1.00136.82 A C -ATOM 13156 C LEU B2041 152.543 114.202 90.912 1.00136.82 A C -ATOM 13157 O LEU B2041 151.756 114.947 90.319 1.00136.82 A O -ATOM 13158 CB LEU B2041 153.776 115.735 92.435 1.00136.82 A C -ATOM 13159 CG LEU B2041 155.073 116.234 93.056 1.00136.82 A C -ATOM 13160 CD1 LEU B2041 154.935 117.665 93.540 1.00136.82 A C -ATOM 13161 CD2 LEU B2041 155.422 115.331 94.204 1.00136.82 A C -ATOM 13162 N GLU B2042 152.245 112.947 91.254 1.00141.97 A N -ATOM 13163 CA GLU B2042 150.949 112.374 90.931 1.00141.97 A C -ATOM 13164 C GLU B2042 150.363 111.646 92.130 1.00141.97 A C -ATOM 13165 O GLU B2042 151.078 110.971 92.880 1.00141.97 A O -ATOM 13166 CB GLU B2042 151.040 111.419 89.737 1.00141.97 A C -ATOM 13167 CG GLU B2042 149.680 110.975 89.217 1.00141.97 A C -ATOM 13168 CD GLU B2042 149.766 109.876 88.176 1.00141.97 A C -ATOM 13169 OE1 GLU B2042 150.882 109.591 87.695 1.00141.97 A O -ATOM 13170 OE2 GLU B2042 148.713 109.293 87.842 1.00141.97 A O1- -ATOM 13171 N ARG B2043 149.048 111.798 92.294 1.00142.41 A N -ATOM 13172 CA ARG B2043 148.242 111.025 93.236 1.00142.41 A C -ATOM 13173 C ARG B2043 147.168 110.312 92.424 1.00142.41 A C -ATOM 13174 O ARG B2043 146.199 110.944 91.993 1.00142.41 A O -ATOM 13175 CB ARG B2043 147.612 111.917 94.299 1.00142.41 A C -ATOM 13176 CG ARG B2043 148.601 112.741 95.075 1.00142.41 A C -ATOM 13177 CD ARG B2043 147.921 113.653 96.084 1.00142.41 A C -ATOM 13178 NE ARG B2043 146.885 112.971 96.847 1.00142.41 A N -ATOM 13179 CZ ARG B2043 146.272 113.493 97.899 1.00142.41 A C -ATOM 13180 NH1 ARG B2043 146.599 114.684 98.368 1.00142.41 A N1+ -ATOM 13181 NH2 ARG B2043 145.306 112.804 98.495 1.00142.41 A N -ATOM 13182 N GLU B2044 147.340 109.006 92.210 1.00148.74 A N -ATOM 13183 CA GLU B2044 146.303 108.227 91.543 1.00148.74 A C -ATOM 13184 C GLU B2044 144.979 108.356 92.282 1.00148.74 A C -ATOM 13185 O GLU B2044 143.926 108.557 91.668 1.00148.74 A O -ATOM 13186 CB GLU B2044 146.730 106.761 91.455 1.00148.74 A C -ATOM 13187 CG GLU B2044 145.589 105.794 91.184 1.00148.74 A C -ATOM 13188 CD GLU B2044 145.986 104.345 91.403 1.00148.74 A C -ATOM 13189 OE1 GLU B2044 147.192 104.076 91.589 1.00148.74 A O -ATOM 13190 OE2 GLU B2044 145.089 103.477 91.396 1.00148.74 A O1- -ATOM 13191 N GLU B2045 145.024 108.251 93.602 1.00146.20 A N -ATOM 13192 CA GLU B2045 143.859 108.485 94.434 1.00146.20 A C -ATOM 13193 C GLU B2045 143.466 109.955 94.369 1.00146.20 A C -ATOM 13194 O GLU B2045 144.323 110.841 94.318 1.00146.20 A O -ATOM 13195 CB GLU B2045 144.163 108.082 95.878 1.00146.20 A C -ATOM 13196 CG GLU B2045 145.014 106.811 96.032 1.00146.20 A C -ATOM 13197 CD GLU B2045 146.477 106.990 95.623 1.00146.20 A C -ATOM 13198 OE1 GLU B2045 146.879 108.129 95.295 1.00146.20 A O -ATOM 13199 OE2 GLU B2045 147.216 105.985 95.606 1.00146.20 A O1- -ATOM 13200 N GLU B2046 142.165 110.214 94.371 1.00144.87 A N -ATOM 13201 CA GLU B2046 141.647 111.574 94.321 1.00144.87 A C -ATOM 13202 C GLU B2046 141.348 112.038 95.740 1.00144.87 A C -ATOM 13203 O GLU B2046 140.598 111.378 96.467 1.00144.87 A O -ATOM 13204 CB GLU B2046 140.401 111.650 93.445 1.00144.87 A C -ATOM 13205 CG GLU B2046 139.886 113.058 93.246 1.00144.87 A C -ATOM 13206 CD GLU B2046 140.911 113.987 92.618 1.00144.87 A C -ATOM 13207 OE1 GLU B2046 141.821 113.511 91.901 1.00144.87 A O -ATOM 13208 OE2 GLU B2046 140.796 115.208 92.843 1.00144.87 A O1- -ATOM 13209 N VAL B2047 141.938 113.173 96.125 1.00148.28 A N -ATOM 13210 CA VAL B2047 141.877 113.622 97.511 1.00148.28 A C -ATOM 13211 C VAL B2047 140.433 113.892 97.914 1.00148.28 A C -ATOM 13212 O VAL B2047 139.647 114.461 97.149 1.00148.28 A O -ATOM 13213 CB VAL B2047 142.764 114.866 97.704 1.00148.28 A C -ATOM 13214 CG1 VAL B2047 142.337 115.981 96.762 1.00148.28 A C -ATOM 13215 CG2 VAL B2047 142.734 115.327 99.152 1.00148.28 A C -ATOM 13216 N THR B2048 140.076 113.453 99.120 1.00147.22 A N -ATOM 13217 CA THR B2048 138.733 113.626 99.664 1.00147.22 A C -ATOM 13218 C THR B2048 138.849 114.250 101.048 1.00147.22 A C -ATOM 13219 O THR B2048 139.221 113.570 102.009 1.00147.22 A O -ATOM 13220 CB THR B2048 137.986 112.293 99.740 1.00147.22 A C -ATOM 13221 CG2 THR B2048 137.918 111.636 98.370 1.00147.22 A C -ATOM 13222 OG1 THR B2048 138.660 111.416 100.652 1.00147.22 A O -ATOM 13223 N GLY B2049 138.527 115.534 101.150 1.00139.42 A N -ATOM 13224 CA GLY B2049 138.483 116.203 102.426 1.00139.42 A C -ATOM 13225 C GLY B2049 139.834 116.694 102.898 1.00139.42 A C -ATOM 13226 O GLY B2049 140.844 116.591 102.197 1.00139.42 A O -ATOM 13227 N PRO B2050 139.868 117.254 104.103 1.00133.39 A N -ATOM 13228 CA PRO B2050 141.122 117.793 104.636 1.00133.39 A C -ATOM 13229 C PRO B2050 141.939 116.753 105.382 1.00133.39 A C -ATOM 13230 O PRO B2050 141.577 115.573 105.423 1.00133.39 A O -ATOM 13231 CB PRO B2050 140.639 118.897 105.577 1.00133.39 A C -ATOM 13232 CG PRO B2050 139.353 118.353 106.107 1.00133.39 A C -ATOM 13233 CD PRO B2050 138.728 117.550 104.986 1.00133.39 A C -ATOM 13234 N VAL B2051 143.049 117.196 105.975 1.00124.68 A N -ATOM 13235 CA VAL B2051 143.906 116.299 106.739 1.00124.68 A C -ATOM 13236 C VAL B2051 143.132 115.733 107.919 1.00124.68 A C -ATOM 13237 O VAL B2051 142.368 116.444 108.580 1.00124.68 A O -ATOM 13238 CB VAL B2051 145.166 117.040 107.209 1.00124.68 A C -ATOM 13239 CG1 VAL B2051 145.949 116.191 108.189 1.00124.68 A C -ATOM 13240 CG2 VAL B2051 146.026 117.404 106.024 1.00124.68 A C -ATOM 13241 N ILE B2052 143.328 114.447 108.190 1.00121.55 A N -ATOM 13242 CA ILE B2052 142.671 113.821 109.329 1.00121.55 A C -ATOM 13243 C ILE B2052 143.552 114.026 110.556 1.00121.55 A C -ATOM 13244 O ILE B2052 144.355 113.165 110.929 1.00121.55 A O -ATOM 13245 CB ILE B2052 142.375 112.336 109.046 1.00121.55 A C -ATOM 13246 CG1 ILE B2052 141.726 111.666 110.254 1.00121.55 A C -ATOM 13247 CG2 ILE B2052 143.627 111.597 108.612 1.00121.55 A C -ATOM 13248 CD1 ILE B2052 140.345 112.183 110.563 1.00121.55 A C -ATOM 13249 N ALA B2053 143.412 115.178 111.191 1.00117.06 A N -ATOM 13250 CA ALA B2053 144.236 115.480 112.348 1.00117.06 A C -ATOM 13251 C ALA B2053 143.412 115.263 113.605 1.00117.06 A C -ATOM 13252 O ALA B2053 142.545 116.080 113.932 1.00117.06 A O -ATOM 13253 CB ALA B2053 144.757 116.914 112.288 1.00117.06 A C -ATOM 13254 N PRO B2054 143.637 114.177 114.316 1.00112.73 A N -ATOM 13255 CA PRO B2054 142.798 113.874 115.479 1.00112.73 A C -ATOM 13256 C PRO B2054 142.944 114.878 116.610 1.00112.73 A C -ATOM 13257 O PRO B2054 141.958 115.480 117.043 1.00112.73 A O -ATOM 13258 CB PRO B2054 143.279 112.483 115.898 1.00112.73 A C -ATOM 13259 CG PRO B2054 144.681 112.403 115.394 1.00112.73 A C -ATOM 13260 CD PRO B2054 144.705 113.184 114.119 1.00112.73 A C -ATOM 13261 N LEU B2055 144.172 115.074 117.090 1.00112.68 A N -ATOM 13262 CA LEU B2055 144.361 115.894 118.281 1.00112.68 A C -ATOM 13263 C LEU B2055 144.439 117.373 117.932 1.00112.68 A C -ATOM 13264 O LEU B2055 144.042 118.227 118.731 1.00112.68 A O -ATOM 13265 CB LEU B2055 145.613 115.450 119.032 1.00112.68 A C -ATOM 13266 CG LEU B2055 145.614 114.012 119.549 1.00112.68 A C -ATOM 13267 CD1 LEU B2055 146.701 113.823 120.587 1.00112.68 A C -ATOM 13268 CD2 LEU B2055 144.265 113.653 120.133 1.00112.68 A C -ATOM 13269 N PHE B2056 144.948 117.694 116.756 1.00112.08 A N -ATOM 13270 CA PHE B2056 145.055 119.085 116.347 1.00112.08 A C -ATOM 13271 C PHE B2056 143.662 119.682 116.210 1.00112.08 A C -ATOM 13272 O PHE B2056 142.843 119.148 115.447 1.00112.08 A O -ATOM 13273 CB PHE B2056 145.806 119.198 115.030 1.00112.08 A C -ATOM 13274 CG PHE B2056 146.335 120.567 114.751 1.00112.08 A C -ATOM 13275 CD1 PHE B2056 147.585 120.937 115.201 1.00112.08 A C -ATOM 13276 CD2 PHE B2056 145.593 121.480 114.032 1.00112.08 A C -ATOM 13277 CE1 PHE B2056 148.086 122.192 114.941 1.00112.08 A C -ATOM 13278 CE2 PHE B2056 146.090 122.738 113.772 1.00112.08 A C -ATOM 13279 CZ PHE B2056 147.339 123.092 114.226 1.00112.08 A C -ATOM 13280 N PRO B2057 143.349 120.757 116.914 1.00112.22 A N -ATOM 13281 CA PRO B2057 141.968 121.257 116.925 1.00112.22 A C -ATOM 13282 C PRO B2057 141.468 121.750 115.575 1.00112.22 A C -ATOM 13283 O PRO B2057 140.432 121.289 115.087 1.00112.22 A O -ATOM 13284 CB PRO B2057 142.022 122.398 117.946 1.00112.22 A C -ATOM 13285 CG PRO B2057 143.450 122.804 117.990 1.00112.22 A C -ATOM 13286 CD PRO B2057 144.232 121.550 117.783 1.00112.22 A C -ATOM 13287 N GLN B2058 142.187 122.684 114.965 1.00112.24 A N -ATOM 13288 CA GLN B2058 141.681 123.324 113.761 1.00112.24 A C -ATOM 13289 C GLN B2058 141.896 122.438 112.541 1.00112.24 A C -ATOM 13290 O GLN B2058 142.831 121.636 112.480 1.00112.24 A O -ATOM 13291 CB GLN B2058 142.356 124.677 113.549 1.00112.24 A C -ATOM 13292 CG GLN B2058 142.780 125.368 114.830 1.00112.24 A C -ATOM 13293 CD GLN B2058 141.644 125.551 115.820 1.00112.24 A C -ATOM 13294 NE2 GLN B2058 140.441 125.794 115.313 1.00112.24 A N -ATOM 13295 OE1 GLN B2058 141.851 125.487 117.031 1.00112.24 A O -ATOM 13296 N LYS B2059 141.008 122.589 111.566 1.00115.15 A N -ATOM 13297 CA LYS B2059 141.135 121.861 110.313 1.00115.15 A C -ATOM 13298 C LYS B2059 142.348 122.357 109.536 1.00115.15 A C -ATOM 13299 O LYS B2059 142.601 123.561 109.455 1.00115.15 A O -ATOM 13300 CB LYS B2059 139.865 122.029 109.481 1.00115.15 A C -ATOM 13301 CG LYS B2059 139.866 121.304 108.149 1.00115.15 A C -ATOM 13302 CD LYS B2059 140.311 122.204 107.002 1.00115.15 A C -ATOM 13303 CE LYS B2059 139.460 123.456 106.905 1.00115.15 A C -ATOM 13304 NZ LYS B2059 139.906 124.331 105.787 1.00115.15 A N1+ -ATOM 13305 N ARG B2060 143.094 121.424 108.955 1.00113.40 A N -ATOM 13306 CA ARG B2060 144.294 121.749 108.204 1.00113.40 A C -ATOM 13307 C ARG B2060 144.352 120.938 106.919 1.00113.40 A C -ATOM 13308 O ARG B2060 143.713 119.892 106.784 1.00113.40 A O -ATOM 13309 CB ARG B2060 145.561 121.500 109.022 1.00113.40 A C -ATOM 13310 CG ARG B2060 145.889 122.622 109.980 1.00113.40 A C -ATOM 13311 CD ARG B2060 147.276 122.462 110.572 1.00113.40 A C -ATOM 13312 NE ARG B2060 148.324 122.533 109.564 1.00113.40 A N -ATOM 13313 CZ ARG B2060 148.923 121.474 109.038 1.00113.40 A C -ATOM 13314 NH1 ARG B2060 148.590 120.247 109.395 1.00113.40 A N1+ -ATOM 13315 NH2 ARG B2060 149.879 121.652 108.133 1.00113.40 A N -ATOM 13316 N GLU B2061 145.135 121.440 105.975 1.00119.86 A N -ATOM 13317 CA GLU B2061 145.299 120.845 104.659 1.00119.86 A C -ATOM 13318 C GLU B2061 146.742 120.401 104.471 1.00119.86 A C -ATOM 13319 O GLU B2061 147.639 120.772 105.228 1.00119.86 A O -ATOM 13320 CB GLU B2061 144.900 121.836 103.558 1.00119.86 A C -ATOM 13321 CG GLU B2061 143.512 122.438 103.723 1.00119.86 A C -ATOM 13322 CD GLU B2061 143.466 123.524 104.779 1.00119.86 A C -ATOM 13323 OE1 GLU B2061 144.539 123.869 105.317 1.00119.86 A O -ATOM 13324 OE2 GLU B2061 142.362 124.026 105.076 1.00119.86 A O1- -ATOM 13325 N GLU B2062 146.962 119.592 103.440 1.00121.86 A N -ATOM 13326 CA GLU B2062 148.290 119.059 103.175 1.00121.86 A C -ATOM 13327 C GLU B2062 149.174 120.134 102.560 1.00121.86 A C -ATOM 13328 O GLU B2062 148.811 120.747 101.551 1.00121.86 A O -ATOM 13329 CB GLU B2062 148.205 117.854 102.240 1.00121.86 A C -ATOM 13330 CG GLU B2062 147.120 116.862 102.601 1.00121.86 A C -ATOM 13331 CD GLU B2062 146.982 115.754 101.577 1.00121.86 A C -ATOM 13332 OE1 GLU B2062 148.017 115.315 101.032 1.00121.86 A O -ATOM 13333 OE2 GLU B2062 145.839 115.326 101.312 1.00121.86 A O1- -ATOM 13334 N GLY B2063 150.327 120.360 103.165 1.00112.11 A N -ATOM 13335 CA GLY B2063 151.347 121.230 102.599 1.00112.11 A C -ATOM 13336 C GLY B2063 152.615 120.434 102.366 1.00112.11 A C -ATOM 13337 O GLY B2063 152.985 119.596 103.185 1.00112.11 A O -ATOM 13338 N TRP B2064 153.273 120.695 101.247 1.00108.27 A N -ATOM 13339 CA TRP B2064 154.442 119.920 100.876 1.00108.27 A C -ATOM 13340 C TRP B2064 155.591 120.845 100.518 1.00108.27 A C -ATOM 13341 O TRP B2064 155.390 121.953 100.015 1.00108.27 A O -ATOM 13342 CB TRP B2064 154.133 118.985 99.713 1.00108.27 A C -ATOM 13343 CG TRP B2064 153.071 117.988 100.034 1.00108.27 A C -ATOM 13344 CD1 TRP B2064 151.726 118.168 99.940 1.00108.27 A C -ATOM 13345 CD2 TRP B2064 153.265 116.654 100.506 1.00108.27 A C -ATOM 13346 CE2 TRP B2064 151.994 116.082 100.674 1.00108.27 A C -ATOM 13347 CE3 TRP B2064 154.392 115.890 100.807 1.00108.27 A C -ATOM 13348 NE1 TRP B2064 151.068 117.026 100.321 1.00108.27 A N -ATOM 13349 CZ2 TRP B2064 151.818 114.782 101.124 1.00108.27 A C -ATOM 13350 CZ3 TRP B2064 154.217 114.601 101.246 1.00108.27 A C -ATOM 13351 CH2 TRP B2064 152.941 114.059 101.405 1.00108.27 A C -ATOM 13352 N TRP B2065 156.803 120.378 100.795 1.00 99.02 A N -ATOM 13353 CA TRP B2065 158.019 121.114 100.496 1.00 99.02 A C -ATOM 13354 C TRP B2065 158.909 120.253 99.621 1.00 99.02 A C -ATOM 13355 O TRP B2065 159.072 119.055 99.882 1.00 99.02 A O -ATOM 13356 CB TRP B2065 158.764 121.502 101.771 1.00 99.02 A C -ATOM 13357 CG TRP B2065 158.173 122.654 102.487 1.00 99.02 A C -ATOM 13358 CD1 TRP B2065 158.123 123.941 102.056 1.00 99.02 A C -ATOM 13359 CD2 TRP B2065 157.568 122.639 103.780 1.00 99.02 A C -ATOM 13360 CE2 TRP B2065 157.164 123.953 104.064 1.00 99.02 A C -ATOM 13361 CE3 TRP B2065 157.324 121.642 104.723 1.00 99.02 A C -ATOM 13362 NE1 TRP B2065 157.514 124.730 102.994 1.00 99.02 A N -ATOM 13363 CZ2 TRP B2065 156.529 124.295 105.247 1.00 99.02 A C -ATOM 13364 CZ3 TRP B2065 156.695 121.984 105.895 1.00 99.02 A C -ATOM 13365 CH2 TRP B2065 156.304 123.298 106.149 1.00 99.02 A C -ATOM 13366 N VAL B2066 159.476 120.862 98.587 1.00100.13 A N -ATOM 13367 CA VAL B2066 160.444 120.214 97.713 1.00100.13 A C -ATOM 13368 C VAL B2066 161.758 120.956 97.875 1.00100.13 A C -ATOM 13369 O VAL B2066 161.824 122.168 97.638 1.00100.13 A O -ATOM 13370 CB VAL B2066 159.978 120.225 96.253 1.00100.13 A C -ATOM 13371 CG1 VAL B2066 160.871 119.344 95.404 1.00100.13 A C -ATOM 13372 CG2 VAL B2066 158.538 119.773 96.164 1.00100.13 A C -ATOM 13373 N VAL B2067 162.801 120.239 98.284 1.00100.73 A N -ATOM 13374 CA VAL B2067 164.068 120.846 98.665 1.00100.73 A C -ATOM 13375 C VAL B2067 165.193 120.164 97.912 1.00100.73 A C -ATOM 13376 O VAL B2067 165.273 118.934 97.893 1.00100.73 A O -ATOM 13377 CB VAL B2067 164.312 120.733 100.178 1.00100.73 A C -ATOM 13378 CG1 VAL B2067 165.664 121.305 100.532 1.00100.73 A C -ATOM 13379 CG2 VAL B2067 163.213 121.430 100.946 1.00100.73 A C -ATOM 13380 N ILE B2068 166.071 120.946 97.306 1.00105.78 A N -ATOM 13381 CA ILE B2068 167.300 120.428 96.726 1.00105.78 A C -ATOM 13382 C ILE B2068 168.441 120.910 97.598 1.00105.78 A C -ATOM 13383 O ILE B2068 168.636 122.122 97.754 1.00105.78 A O -ATOM 13384 CB ILE B2068 167.483 120.883 95.273 1.00105.78 A C -ATOM 13385 CG1 ILE B2068 166.467 120.193 94.367 1.00105.78 A C -ATOM 13386 CG2 ILE B2068 168.893 120.597 94.809 1.00105.78 A C -ATOM 13387 CD1 ILE B2068 166.583 120.594 92.918 1.00105.78 A C -ATOM 13388 N GLY B2069 169.197 119.976 98.177 1.00109.86 A N -ATOM 13389 CA GLY B2069 170.253 120.333 99.098 1.00109.86 A C -ATOM 13390 C GLY B2069 171.497 119.504 98.862 1.00109.86 A C -ATOM 13391 O GLY B2069 171.510 118.597 98.031 1.00109.86 A O -ATOM 13392 N ASP B2070 172.551 119.841 99.597 1.00116.87 A N -ATOM 13393 CA ASP B2070 173.789 119.071 99.590 1.00116.87 A C -ATOM 13394 C ASP B2070 174.058 118.628 101.019 1.00116.87 A C -ATOM 13395 O ASP B2070 174.440 119.445 101.862 1.00116.87 A O -ATOM 13396 CB ASP B2070 174.956 119.885 99.039 1.00116.87 A C -ATOM 13397 CG ASP B2070 176.193 119.044 98.822 1.00116.87 A C -ATOM 13398 OD1 ASP B2070 176.069 117.802 98.834 1.00116.87 A O -ATOM 13399 OD2 ASP B2070 177.287 119.619 98.646 1.00116.87 A O1- -ATOM 13400 N ALA B2071 173.861 117.337 101.286 1.00119.15 A N -ATOM 13401 CA ALA B2071 173.927 116.846 102.658 1.00119.15 A C -ATOM 13402 C ALA B2071 175.315 117.038 103.258 1.00119.15 A C -ATOM 13403 O ALA B2071 175.445 117.376 104.441 1.00119.15 A O -ATOM 13404 CB ALA B2071 173.522 115.374 102.705 1.00119.15 A C -ATOM 13405 N LYS B2072 176.363 116.824 102.461 1.00119.94 A N -ATOM 13406 CA LYS B2072 177.720 116.892 102.995 1.00119.94 A C -ATOM 13407 C LYS B2072 178.055 118.295 103.482 1.00119.94 A C -ATOM 13408 O LYS B2072 178.746 118.461 104.493 1.00119.94 A O -ATOM 13409 CB LYS B2072 178.721 116.428 101.937 1.00119.94 A C -ATOM 13410 CG LYS B2072 178.665 117.213 100.638 1.00119.94 A C -ATOM 13411 CD LYS B2072 178.892 116.318 99.431 1.00119.94 A C -ATOM 13412 CE LYS B2072 180.215 115.579 99.517 1.00119.94 A C -ATOM 13413 NZ LYS B2072 180.427 114.701 98.334 1.00119.94 A N1+ -ATOM 13414 N SER B2073 177.576 119.317 102.782 1.00116.35 A N -ATOM 13415 CA SER B2073 177.856 120.694 103.153 1.00116.35 A C -ATOM 13416 C SER B2073 176.776 121.307 104.031 1.00116.35 A C -ATOM 13417 O SER B2073 176.946 122.442 104.483 1.00116.35 A O -ATOM 13418 CB SER B2073 178.037 121.550 101.897 1.00116.35 A C -ATOM 13419 OG SER B2073 176.817 121.671 101.189 1.00116.35 A O -ATOM 13420 N ASN B2074 175.682 120.590 104.285 1.00107.56 A N -ATOM 13421 CA ASN B2074 174.571 121.107 105.083 1.00107.56 A C -ATOM 13422 C ASN B2074 174.069 122.436 104.525 1.00107.56 A C -ATOM 13423 O ASN B2074 173.807 123.387 105.261 1.00107.56 A O -ATOM 13424 CB ASN B2074 174.968 121.242 106.555 1.00107.56 A C -ATOM 13425 CG ASN B2074 173.782 121.505 107.458 1.00107.56 A C -ATOM 13426 ND2 ASN B2074 174.053 121.949 108.678 1.00107.56 A N -ATOM 13427 OD1 ASN B2074 172.635 121.314 107.062 1.00107.56 A O -ATOM 13428 N SER B2075 173.945 122.505 103.204 1.00106.27 A N -ATOM 13429 CA SER B2075 173.532 123.718 102.517 1.00106.27 A C -ATOM 13430 C SER B2075 172.256 123.452 101.735 1.00106.27 A C -ATOM 13431 O SER B2075 172.186 122.488 100.968 1.00106.27 A O -ATOM 13432 CB SER B2075 174.628 124.209 101.576 1.00106.27 A C -ATOM 13433 OG SER B2075 174.941 123.212 100.626 1.00106.27 A O -ATOM 13434 N LEU B2076 171.258 124.312 101.922 1.00102.89 A N -ATOM 13435 CA LEU B2076 169.979 124.194 101.225 1.00102.89 A C -ATOM 13436 C LEU B2076 170.081 124.978 99.925 1.00102.89 A C -ATOM 13437 O LEU B2076 170.021 126.207 99.922 1.00102.89 A O -ATOM 13438 CB LEU B2076 168.841 124.701 102.100 1.00102.89 A C -ATOM 13439 CG LEU B2076 167.415 124.486 101.599 1.00102.89 A C -ATOM 13440 CD1 LEU B2076 166.483 124.271 102.771 1.00102.89 A C -ATOM 13441 CD2 LEU B2076 166.952 125.672 100.789 1.00102.89 A C -ATOM 13442 N ILE B2077 170.228 124.264 98.812 1.00107.01 A N -ATOM 13443 CA ILE B2077 170.410 124.931 97.529 1.00107.01 A C -ATOM 13444 C ILE B2077 169.121 125.610 97.086 1.00107.01 A C -ATOM 13445 O ILE B2077 169.133 126.759 96.633 1.00107.01 A O -ATOM 13446 CB ILE B2077 170.912 123.932 96.475 1.00107.01 A C -ATOM 13447 CG1 ILE B2077 172.249 123.331 96.908 1.00107.01 A C -ATOM 13448 CG2 ILE B2077 171.053 124.618 95.138 1.00107.01 A C -ATOM 13449 CD1 ILE B2077 173.389 124.318 96.900 1.00107.01 A C -ATOM 13450 N SER B2078 167.992 124.915 97.204 1.00107.83 A N -ATOM 13451 CA SER B2078 166.724 125.476 96.757 1.00107.83 A C -ATOM 13452 C SER B2078 165.578 124.834 97.520 1.00107.83 A C -ATOM 13453 O SER B2078 165.691 123.714 98.019 1.00107.83 A O -ATOM 13454 CB SER B2078 166.522 125.281 95.254 1.00107.83 A C -ATOM 13455 OG SER B2078 167.518 125.966 94.519 1.00107.83 A O -ATOM 13456 N ILE B2079 164.455 125.547 97.574 1.00 99.86 A N -ATOM 13457 CA ILE B2079 163.280 125.087 98.302 1.00 99.86 A C -ATOM 13458 C ILE B2079 162.045 125.689 97.655 1.00 99.86 A C -ATOM 13459 O ILE B2079 162.084 126.798 97.119 1.00 99.86 A O -ATOM 13460 CB ILE B2079 163.360 125.469 99.796 1.00 99.86 A C -ATOM 13461 CG1 ILE B2079 162.167 124.916 100.569 1.00 99.86 A C -ATOM 13462 CG2 ILE B2079 163.397 126.964 99.943 1.00 99.86 A C -ATOM 13463 CD1 ILE B2079 162.201 125.242 102.037 1.00 99.86 A C -ATOM 13464 N LYS B2080 160.945 124.943 97.693 1.00103.85 A N -ATOM 13465 CA LYS B2080 159.678 125.464 97.203 1.00103.85 A C -ATOM 13466 C LYS B2080 158.524 124.797 97.936 1.00103.85 A C -ATOM 13467 O LYS B2080 158.508 123.576 98.110 1.00103.85 A O -ATOM 13468 CB LYS B2080 159.529 125.259 95.693 1.00103.85 A C -ATOM 13469 CG LYS B2080 158.298 125.930 95.110 1.00103.85 A C -ATOM 13470 CD LYS B2080 158.323 125.929 93.592 1.00103.85 A C -ATOM 13471 CE LYS B2080 159.440 126.805 93.050 1.00103.85 A C -ATOM 13472 NZ LYS B2080 159.181 128.247 93.298 1.00103.85 A N1+ -ATOM 13473 N ARG B2081 157.560 125.611 98.353 1.00104.80 A N -ATOM 13474 CA ARG B2081 156.373 125.143 99.050 1.00104.80 A C -ATOM 13475 C ARG B2081 155.216 125.043 98.069 1.00104.80 A C -ATOM 13476 O ARG B2081 155.099 125.862 97.154 1.00104.80 A O -ATOM 13477 CB ARG B2081 156.007 126.093 100.189 1.00104.80 A C -ATOM 13478 CG ARG B2081 154.890 125.600 101.080 1.00104.80 A C -ATOM 13479 CD ARG B2081 154.393 126.703 101.995 1.00104.80 A C -ATOM 13480 NE ARG B2081 153.731 126.166 103.177 1.00104.80 A N -ATOM 13481 CZ ARG B2081 152.508 125.656 103.183 1.00104.80 A C -ATOM 13482 NH1 ARG B2081 151.781 125.592 102.081 1.00104.80 A N1+ -ATOM 13483 NH2 ARG B2081 152.004 125.193 104.323 1.00104.80 A N -ATOM 13484 N LEU B2082 154.360 124.043 98.261 1.00114.00 A N -ATOM 13485 CA LEU B2082 153.244 123.846 97.348 1.00114.00 A C -ATOM 13486 C LEU B2082 152.157 123.037 98.034 1.00114.00 A C -ATOM 13487 O LEU B2082 152.370 122.445 99.095 1.00114.00 A O -ATOM 13488 CB LEU B2082 153.700 123.156 96.062 1.00114.00 A C -ATOM 13489 CG LEU B2082 154.487 121.864 96.244 1.00114.00 A C -ATOM 13490 CD1 LEU B2082 153.557 120.673 96.234 1.00114.00 A C -ATOM 13491 CD2 LEU B2082 155.510 121.730 95.149 1.00114.00 A C -ATOM 13492 N THR B2083 150.985 123.016 97.403 1.00122.31 A N -ATOM 13493 CA THR B2083 149.853 122.212 97.845 1.00122.31 A C -ATOM 13494 C THR B2083 149.401 121.338 96.683 1.00122.31 A C -ATOM 13495 O THR B2083 149.120 121.849 95.594 1.00122.31 A O -ATOM 13496 CB THR B2083 148.705 123.096 98.331 1.00122.31 A C -ATOM 13497 CG2 THR B2083 147.549 122.240 98.812 1.00122.31 A C -ATOM 13498 OG1 THR B2083 149.161 123.923 99.407 1.00122.31 A O -ATOM 13499 N LEU B2084 149.326 120.030 96.916 1.00128.49 A N -ATOM 13500 CA LEU B2084 149.030 119.064 95.861 1.00128.49 A C -ATOM 13501 C LEU B2084 147.536 118.780 95.831 1.00128.49 A C -ATOM 13502 O LEU B2084 146.999 118.144 96.743 1.00128.49 A O -ATOM 13503 CB LEU B2084 149.817 117.777 96.078 1.00128.49 A C -ATOM 13504 CG LEU B2084 151.301 117.925 95.776 1.00128.49 A C -ATOM 13505 CD1 LEU B2084 152.072 116.676 96.129 1.00128.49 A C -ATOM 13506 CD2 LEU B2084 151.455 118.240 94.316 1.00128.49 A C -ATOM 13507 N GLN B2085 146.863 119.240 94.778 1.00140.03 A N -ATOM 13508 CA GLN B2085 145.443 118.932 94.625 1.00140.03 A C -ATOM 13509 C GLN B2085 145.251 117.558 93.988 1.00140.03 A C -ATOM 13510 O GLN B2085 144.755 116.627 94.629 1.00140.03 A O -ATOM 13511 CB GLN B2085 144.763 120.026 93.796 1.00140.03 A C -ATOM 13512 CG GLN B2085 143.266 119.872 93.698 1.00140.03 A C -ATOM 13513 CD GLN B2085 142.594 119.947 95.050 1.00140.03 A C -ATOM 13514 NE2 GLN B2085 142.519 121.149 95.606 1.00140.03 A N -ATOM 13515 OE1 GLN B2085 142.148 118.937 95.590 1.00140.03 A O -ATOM 13516 N GLN B2086 145.646 117.415 92.724 1.00142.82 A N -ATOM 13517 CA GLN B2086 145.647 116.127 92.039 1.00142.82 A C -ATOM 13518 C GLN B2086 147.023 115.741 91.530 1.00142.82 A C -ATOM 13519 O GLN B2086 147.511 114.644 91.828 1.00142.82 A O -ATOM 13520 CB GLN B2086 144.656 116.149 90.868 1.00142.82 A C -ATOM 13521 CG GLN B2086 143.229 116.448 91.271 1.00142.82 A C -ATOM 13522 CD GLN B2086 142.282 116.451 90.091 1.00142.82 A C -ATOM 13523 NE2 GLN B2086 141.023 116.114 90.344 1.00142.82 A N -ATOM 13524 OE1 GLN B2086 142.676 116.744 88.962 1.00142.82 A O -ATOM 13525 N LYS B2087 147.657 116.617 90.756 1.00141.70 A N -ATOM 13526 CA LYS B2087 148.995 116.392 90.240 1.00141.70 A C -ATOM 13527 C LYS B2087 149.639 117.748 90.006 1.00141.70 A C -ATOM 13528 O LYS B2087 148.956 118.769 89.901 1.00141.70 A O -ATOM 13529 CB LYS B2087 148.982 115.573 88.945 1.00141.70 A C -ATOM 13530 CG LYS B2087 148.484 116.341 87.736 1.00141.70 A C -ATOM 13531 CD LYS B2087 148.978 115.707 86.445 1.00141.70 A C -ATOM 13532 CE LYS B2087 148.540 114.257 86.336 1.00141.70 A C -ATOM 13533 NZ LYS B2087 147.058 114.125 86.296 1.00141.70 A N1+ -ATOM 13534 N ALA B2088 150.967 117.753 89.929 1.00138.62 A N -ATOM 13535 CA ALA B2088 151.671 119.020 89.796 1.00138.62 A C -ATOM 13536 C ALA B2088 152.943 118.857 88.981 1.00138.62 A C -ATOM 13537 O ALA B2088 153.520 117.768 88.900 1.00138.62 A O -ATOM 13538 CB ALA B2088 152.017 119.623 91.159 1.00138.62 A C -ATOM 13539 N LYS B2089 153.379 119.974 88.401 1.00139.89 A N -ATOM 13540 CA LYS B2089 154.614 120.068 87.631 1.00139.89 A C -ATOM 13541 C LYS B2089 155.387 121.264 88.170 1.00139.89 A C -ATOM 13542 O LYS B2089 155.006 122.413 87.927 1.00139.89 A O -ATOM 13543 CB LYS B2089 154.322 120.231 86.141 1.00139.89 A C -ATOM 13544 CG LYS B2089 155.433 119.748 85.241 1.00139.89 A C -ATOM 13545 CD LYS B2089 155.358 120.389 83.870 1.00139.89 A C -ATOM 13546 CE LYS B2089 155.684 121.868 83.953 1.00139.89 A C -ATOM 13547 NZ LYS B2089 155.903 122.466 82.609 1.00139.89 A N1+ -ATOM 13548 N VAL B2090 156.468 120.997 88.894 1.00133.32 A N -ATOM 13549 CA VAL B2090 157.178 122.007 89.667 1.00133.32 A C -ATOM 13550 C VAL B2090 158.556 122.229 89.065 1.00133.32 A C -ATOM 13551 O VAL B2090 159.237 121.274 88.673 1.00133.32 A O -ATOM 13552 CB VAL B2090 157.291 121.586 91.143 1.00133.32 A C -ATOM 13553 CG1 VAL B2090 157.770 122.744 91.984 1.00133.32 A C -ATOM 13554 CG2 VAL B2090 155.956 121.077 91.635 1.00133.32 A C -ATOM 13555 N LYS B2091 158.966 123.490 88.993 1.00128.09 A N -ATOM 13556 CA LYS B2091 160.269 123.866 88.466 1.00128.09 A C -ATOM 13557 C LYS B2091 161.137 124.399 89.596 1.00128.09 A C -ATOM 13558 O LYS B2091 160.701 125.264 90.361 1.00128.09 A O -ATOM 13559 CB LYS B2091 160.129 124.920 87.367 1.00128.09 A C -ATOM 13560 CG LYS B2091 161.453 125.399 86.799 1.00128.09 A C -ATOM 13561 CD LYS B2091 161.252 126.377 85.651 1.00128.09 A C -ATOM 13562 CE LYS B2091 160.733 127.715 86.144 1.00128.09 A C -ATOM 13563 NZ LYS B2091 161.736 128.412 86.994 1.00128.09 A N1+ -ATOM 13564 N LEU B2092 162.358 123.886 89.699 1.00125.17 A N -ATOM 13565 CA LEU B2092 163.334 124.380 90.658 1.00125.17 A C -ATOM 13566 C LEU B2092 164.564 124.861 89.907 1.00125.17 A C -ATOM 13567 O LEU B2092 164.944 124.278 88.889 1.00125.17 A O -ATOM 13568 CB LEU B2092 163.719 123.298 91.665 1.00125.17 A C -ATOM 13569 CG LEU B2092 162.623 122.937 92.660 1.00125.17 A C -ATOM 13570 CD1 LEU B2092 163.073 121.812 93.566 1.00125.17 A C -ATOM 13571 CD2 LEU B2092 162.259 124.155 93.475 1.00125.17 A C -ATOM 13572 N ASP B2093 165.182 125.931 90.399 1.00130.92 A N -ATOM 13573 CA ASP B2093 166.311 126.528 89.705 1.00130.92 A C -ATOM 13574 C ASP B2093 167.359 126.989 90.705 1.00130.92 A C -ATOM 13575 O ASP B2093 167.043 127.358 91.838 1.00130.92 A O -ATOM 13576 CB ASP B2093 165.868 127.708 88.838 1.00130.92 A C -ATOM 13577 CG ASP B2093 165.013 128.698 89.599 1.00130.92 A C -ATOM 13578 OD1 ASP B2093 164.645 128.400 90.753 1.00130.92 A O -ATOM 13579 OD2 ASP B2093 164.710 129.774 89.043 1.00130.92 A O1- -ATOM 13580 N PHE B2094 168.611 126.963 90.266 1.00133.61 A N -ATOM 13581 CA PHE B2094 169.724 127.488 91.052 1.00133.61 A C -ATOM 13582 C PHE B2094 170.904 127.720 90.115 1.00133.61 A C -ATOM 13583 O PHE B2094 170.753 127.709 88.889 1.00133.61 A O -ATOM 13584 CB PHE B2094 170.075 126.552 92.213 1.00133.61 A C -ATOM 13585 CG PHE B2094 170.351 125.142 91.796 1.00133.61 A C -ATOM 13586 CD1 PHE B2094 169.318 124.232 91.666 1.00133.61 A C -ATOM 13587 CD2 PHE B2094 171.643 124.720 91.550 1.00133.61 A C -ATOM 13588 CE1 PHE B2094 169.568 122.931 91.290 1.00133.61 A C -ATOM 13589 CE2 PHE B2094 171.899 123.419 91.174 1.00133.61 A C -ATOM 13590 CZ PHE B2094 170.860 122.524 91.044 1.00133.61 A C -ATOM 13591 N VAL B2095 172.082 127.946 90.687 1.00140.60 A N -ATOM 13592 CA VAL B2095 173.291 128.200 89.915 1.00140.60 A C -ATOM 13593 C VAL B2095 174.293 127.087 90.191 1.00140.60 A C -ATOM 13594 O VAL B2095 174.459 126.656 91.337 1.00140.60 A O -ATOM 13595 CB VAL B2095 173.889 129.586 90.234 1.00140.60 A C -ATOM 13596 CG1 VAL B2095 174.192 129.717 91.715 1.00140.60 A C -ATOM 13597 CG2 VAL B2095 175.134 129.835 89.400 1.00140.60 A C -ATOM 13598 N ALA B2096 174.938 126.606 89.134 1.00143.62 A N -ATOM 13599 CA ALA B2096 175.883 125.510 89.278 1.00143.62 A C -ATOM 13600 C ALA B2096 177.172 125.993 89.937 1.00143.62 A C -ATOM 13601 O ALA B2096 177.620 127.115 89.682 1.00143.62 A O -ATOM 13602 CB ALA B2096 176.201 124.892 87.918 1.00143.62 A C -ATOM 13603 N PRO B2097 177.788 125.176 90.788 1.00146.82 A N -ATOM 13604 CA PRO B2097 179.102 125.526 91.337 1.00146.82 A C -ATOM 13605 C PRO B2097 180.224 125.198 90.369 1.00146.82 A C -ATOM 13606 O PRO B2097 179.975 124.803 89.226 1.00146.82 A O -ATOM 13607 CB PRO B2097 179.198 124.670 92.608 1.00146.82 A C -ATOM 13608 CG PRO B2097 177.827 124.115 92.825 1.00146.82 A C -ATOM 13609 CD PRO B2097 177.217 124.010 91.468 1.00146.82 A C -ATOM 13610 N ALA B2098 181.462 125.350 90.821 1.00152.61 A N -ATOM 13611 CA ALA B2098 182.621 125.116 89.978 1.00152.61 A C -ATOM 13612 C ALA B2098 183.034 123.646 90.003 1.00152.61 A C -ATOM 13613 O ALA B2098 182.501 122.830 90.758 1.00152.61 A O -ATOM 13614 CB ALA B2098 183.785 126.002 90.419 1.00152.61 A C -ATOM 13615 N THR B2099 184.007 123.321 89.148 1.00157.38 A N -ATOM 13616 CA THR B2099 184.617 121.991 89.067 1.00157.38 A C -ATOM 13617 C THR B2099 183.598 120.902 88.742 1.00157.38 A C -ATOM 13618 O THR B2099 183.739 119.758 89.179 1.00157.38 A O -ATOM 13619 CB THR B2099 185.376 121.637 90.351 1.00157.38 A C -ATOM 13620 CG2 THR B2099 186.367 122.736 90.704 1.00157.38 A C -ATOM 13621 OG1 THR B2099 184.450 121.466 91.431 1.00157.38 A O -ATOM 13622 N GLY B2100 182.569 121.247 87.972 1.00152.31 A N -ATOM 13623 CA GLY B2100 181.669 120.253 87.421 1.00152.31 A C -ATOM 13624 C GLY B2100 180.884 119.412 88.408 1.00152.31 A C -ATOM 13625 O GLY B2100 179.937 119.893 89.037 1.00152.31 A O -ATOM 13626 N ALA B2101 181.278 118.145 88.539 1.00146.01 A N -ATOM 13627 CA ALA B2101 180.432 117.139 89.170 1.00146.01 A C -ATOM 13628 C ALA B2101 180.155 117.444 90.637 1.00146.01 A C -ATOM 13629 O ALA B2101 181.055 117.797 91.405 1.00146.01 A O -ATOM 13630 CB ALA B2101 181.077 115.760 89.045 1.00146.01 A C -ATOM 13631 N HIS B2102 178.888 117.293 91.015 1.00141.42 A N -ATOM 13632 CA HIS B2102 178.436 117.341 92.397 1.00141.42 A C -ATOM 13633 C HIS B2102 177.240 116.404 92.513 1.00141.42 A C -ATOM 13634 O HIS B2102 176.698 115.941 91.507 1.00141.42 A O -ATOM 13635 CB HIS B2102 178.075 118.767 92.828 1.00141.42 A C -ATOM 13636 CG HIS B2102 179.181 119.757 92.632 1.00141.42 A C -ATOM 13637 CD2 HIS B2102 179.222 120.928 91.953 1.00141.42 A C -ATOM 13638 ND1 HIS B2102 180.438 119.583 93.169 1.00141.42 A N -ATOM 13639 CE1 HIS B2102 181.205 120.605 92.832 1.00141.42 A C -ATOM 13640 NE2 HIS B2102 180.490 121.435 92.094 1.00141.42 A N -ATOM 13641 N ASN B2103 176.837 116.100 93.749 1.00131.03 A N -ATOM 13642 CA ASN B2103 175.745 115.143 93.972 1.00131.03 A C -ATOM 13643 C ASN B2103 174.819 115.676 95.064 1.00131.03 A C -ATOM 13644 O ASN B2103 175.056 115.484 96.260 1.00131.03 A O -ATOM 13645 CB ASN B2103 176.282 113.760 94.309 1.00131.03 A C -ATOM 13646 CG ASN B2103 177.229 113.765 95.487 1.00131.03 A C -ATOM 13647 ND2 ASN B2103 177.447 112.594 96.074 1.00131.03 A N -ATOM 13648 OD1 ASN B2103 177.766 114.805 95.866 1.00131.03 A O -ATOM 13649 N TYR B2104 173.752 116.337 94.639 1.00124.54 A N -ATOM 13650 CA TYR B2104 172.762 116.839 95.568 1.00124.54 A C -ATOM 13651 C TYR B2104 171.724 115.768 95.874 1.00124.54 A C -ATOM 13652 O TYR B2104 171.640 114.733 95.213 1.00124.54 A O -ATOM 13653 CB TYR B2104 172.079 118.077 95.002 1.00124.54 A C -ATOM 13654 CG TYR B2104 173.049 119.098 94.491 1.00124.54 A C -ATOM 13655 CD1 TYR B2104 173.817 119.846 95.368 1.00124.54 A C -ATOM 13656 CD2 TYR B2104 173.202 119.313 93.133 1.00124.54 A C -ATOM 13657 CE1 TYR B2104 174.705 120.779 94.907 1.00124.54 A C -ATOM 13658 CE2 TYR B2104 174.086 120.244 92.663 1.00124.54 A C -ATOM 13659 CZ TYR B2104 174.833 120.972 93.555 1.00124.54 A C -ATOM 13660 OH TYR B2104 175.718 121.902 93.090 1.00124.54 A O -ATOM 13661 N THR B2105 170.922 116.038 96.895 1.00116.40 A N -ATOM 13662 CA THR B2105 169.827 115.172 97.293 1.00116.40 A C -ATOM 13663 C THR B2105 168.533 115.969 97.279 1.00116.40 A C -ATOM 13664 O THR B2105 168.498 117.121 97.734 1.00116.40 A O -ATOM 13665 CB THR B2105 170.070 114.580 98.675 1.00116.40 A C -ATOM 13666 CG2 THR B2105 169.052 113.493 98.959 1.00116.40 A C -ATOM 13667 OG1 THR B2105 171.382 114.009 98.727 1.00116.40 A O -ATOM 13668 N LEU B2106 167.484 115.354 96.745 1.00109.76 A N -ATOM 13669 CA LEU B2106 166.166 115.955 96.647 1.00109.76 A C -ATOM 13670 C LEU B2106 165.279 115.376 97.737 1.00109.76 A C -ATOM 13671 O LEU B2106 165.106 114.156 97.827 1.00109.76 A O -ATOM 13672 CB LEU B2106 165.561 115.691 95.271 1.00109.76 A C -ATOM 13673 CG LEU B2106 164.136 116.169 95.006 1.00109.76 A C -ATOM 13674 CD1 LEU B2106 164.028 117.626 95.340 1.00109.76 A C -ATOM 13675 CD2 LEU B2106 163.776 115.948 93.555 1.00109.76 A C -ATOM 13676 N TYR B2107 164.726 116.260 98.553 1.00105.64 A N -ATOM 13677 CA TYR B2107 163.908 115.918 99.701 1.00105.64 A C -ATOM 13678 C TYR B2107 162.480 116.327 99.405 1.00105.64 A C -ATOM 13679 O TYR B2107 162.233 117.443 98.939 1.00105.64 A O -ATOM 13680 CB TYR B2107 164.389 116.643 100.953 1.00105.64 A C -ATOM 13681 CG TYR B2107 165.742 116.222 101.436 1.00105.64 A C -ATOM 13682 CD1 TYR B2107 166.877 116.446 100.675 1.00105.64 A C -ATOM 13683 CD2 TYR B2107 165.889 115.622 102.670 1.00105.64 A C -ATOM 13684 CE1 TYR B2107 168.113 116.069 101.125 1.00105.64 A C -ATOM 13685 CE2 TYR B2107 167.122 115.243 103.127 1.00105.64 A C -ATOM 13686 CZ TYR B2107 168.231 115.467 102.352 1.00105.64 A C -ATOM 13687 OH TYR B2107 169.468 115.086 102.810 1.00105.64 A O -ATOM 13688 N PHE B2108 161.554 115.437 99.671 1.00110.94 A N -ATOM 13689 CA PHE B2108 160.142 115.718 99.497 1.00110.94 A C -ATOM 13690 C PHE B2108 159.473 115.493 100.843 1.00110.94 A C -ATOM 13691 O PHE B2108 159.316 114.347 101.279 1.00110.94 A O -ATOM 13692 CB PHE B2108 159.554 114.833 98.411 1.00110.94 A C -ATOM 13693 CG PHE B2108 158.132 115.112 98.144 1.00110.94 A C -ATOM 13694 CD1 PHE B2108 157.753 116.289 97.535 1.00110.94 A C -ATOM 13695 CD2 PHE B2108 157.169 114.213 98.517 1.00110.94 A C -ATOM 13696 CE1 PHE B2108 156.435 116.555 97.295 1.00110.94 A C -ATOM 13697 CE2 PHE B2108 155.864 114.470 98.276 1.00110.94 A C -ATOM 13698 CZ PHE B2108 155.489 115.647 97.664 1.00110.94 A C -ATOM 13699 N MET B2109 159.090 116.581 101.501 1.00108.07 A N -ATOM 13700 CA MET B2109 158.707 116.548 102.904 1.00108.07 A C -ATOM 13701 C MET B2109 157.285 117.049 103.088 1.00108.07 A C -ATOM 13702 O MET B2109 156.895 118.067 102.514 1.00108.07 A O -ATOM 13703 CB MET B2109 159.654 117.404 103.737 1.00108.07 A C -ATOM 13704 CG MET B2109 161.103 116.981 103.645 1.00108.07 A C -ATOM 13705 SD MET B2109 161.517 115.759 104.897 1.00108.07 A S -ATOM 13706 CE MET B2109 160.944 116.604 106.365 1.00108.07 A C -ATOM 13707 N SER B2110 156.520 116.341 103.911 1.00106.87 A N -ATOM 13708 CA SER B2110 155.159 116.745 104.207 1.00106.87 A C -ATOM 13709 C SER B2110 155.139 117.735 105.364 1.00106.87 A C -ATOM 13710 O SER B2110 156.174 118.123 105.903 1.00106.87 A O -ATOM 13711 CB SER B2110 154.296 115.534 104.536 1.00106.87 A C -ATOM 13712 OG SER B2110 153.088 115.948 105.144 1.00106.87 A O -ATOM 13713 N ASP B2111 153.941 118.151 105.752 1.00110.92 A N -ATOM 13714 CA ASP B2111 153.783 118.981 106.934 1.00110.92 A C -ATOM 13715 C ASP B2111 152.633 118.540 107.823 1.00110.92 A C -ATOM 13716 O ASP B2111 152.330 119.239 108.793 1.00110.92 A O -ATOM 13717 CB ASP B2111 153.584 120.449 106.541 1.00110.92 A C -ATOM 13718 CG ASP B2111 152.194 120.732 106.023 1.00110.92 A C -ATOM 13719 OD1 ASP B2111 151.554 119.802 105.496 1.00110.92 A O -ATOM 13720 OD2 ASP B2111 151.739 121.889 106.139 1.00110.92 A O1- -ATOM 13721 N ALA B2112 151.976 117.423 107.522 1.00110.33 A N -ATOM 13722 CA ALA B2112 150.895 116.919 108.354 1.00110.33 A C -ATOM 13723 C ALA B2112 150.969 115.430 108.638 1.00110.33 A C -ATOM 13724 O ALA B2112 150.361 114.984 109.617 1.00110.33 A O -ATOM 13725 CB ALA B2112 149.536 117.230 107.713 1.00110.33 A C -ATOM 13726 N TYR B2113 151.672 114.647 107.828 1.00117.63 A N -ATOM 13727 CA TYR B2113 151.777 113.210 108.031 1.00117.63 A C -ATOM 13728 C TYR B2113 153.245 112.828 108.088 1.00117.63 A C -ATOM 13729 O TYR B2113 154.032 113.263 107.243 1.00117.63 A O -ATOM 13730 CB TYR B2113 151.081 112.441 106.910 1.00117.63 A C -ATOM 13731 CG TYR B2113 149.610 112.738 106.780 1.00117.63 A C -ATOM 13732 CD1 TYR B2113 148.676 112.036 107.522 1.00117.63 A C -ATOM 13733 CD2 TYR B2113 149.155 113.713 105.909 1.00117.63 A C -ATOM 13734 CE1 TYR B2113 147.335 112.298 107.404 1.00117.63 A C -ATOM 13735 CE2 TYR B2113 147.814 113.980 105.782 1.00117.63 A C -ATOM 13736 CZ TYR B2113 146.909 113.270 106.533 1.00117.63 A C -ATOM 13737 OH TYR B2113 145.567 113.533 106.412 1.00117.63 A O -ATOM 13738 N MET B2114 153.611 112.018 109.075 1.00114.78 A N -ATOM 13739 CA MET B2114 154.983 111.559 109.210 1.00114.78 A C -ATOM 13740 C MET B2114 155.169 110.238 108.481 1.00114.78 A C -ATOM 13741 O MET B2114 154.253 109.417 108.409 1.00114.78 A O -ATOM 13742 CB MET B2114 155.366 111.394 110.680 1.00114.78 A C -ATOM 13743 CG MET B2114 155.254 112.664 111.490 1.00114.78 A C -ATOM 13744 SD MET B2114 155.703 112.440 113.217 1.00114.78 A S -ATOM 13745 CE MET B2114 157.401 111.907 113.053 1.00114.78 A C -ATOM 13746 N GLY B2115 156.366 110.040 107.941 1.00118.36 A N -ATOM 13747 CA GLY B2115 156.743 108.807 107.295 1.00118.36 A C -ATOM 13748 C GLY B2115 156.754 108.862 105.783 1.00118.36 A C -ATOM 13749 O GLY B2115 157.320 107.965 105.153 1.00118.36 A O -ATOM 13750 N CYS B2116 156.154 109.884 105.178 1.00119.57 A N -ATOM 13751 CA CYS B2116 156.046 109.961 103.727 1.00119.57 A C -ATOM 13752 C CYS B2116 157.086 110.893 103.114 1.00119.57 A C -ATOM 13753 O CYS B2116 156.879 111.413 102.016 1.00119.57 A O -ATOM 13754 CB CYS B2116 154.639 110.392 103.326 1.00119.57 A C -ATOM 13755 SG CYS B2116 153.994 111.770 104.290 1.00119.57 A S -ATOM 13756 N ASP B2117 158.209 111.096 103.792 1.00118.76 A N -ATOM 13757 CA ASP B2117 159.255 111.993 103.314 1.00118.76 A C -ATOM 13758 C ASP B2117 160.177 111.217 102.384 1.00118.76 A C -ATOM 13759 O ASP B2117 160.938 110.356 102.834 1.00118.76 A O -ATOM 13760 CB ASP B2117 160.030 112.572 104.489 1.00118.76 A C -ATOM 13761 CG ASP B2117 159.124 113.102 105.569 1.00118.76 A C -ATOM 13762 OD1 ASP B2117 157.892 113.038 105.387 1.00118.76 A O -ATOM 13763 OD2 ASP B2117 159.639 113.580 106.599 1.00118.76 A O1- -ATOM 13764 N GLN B2118 160.122 111.526 101.096 1.00119.66 A N -ATOM 13765 CA GLN B2118 160.903 110.767 100.131 1.00119.66 A C -ATOM 13766 C GLN B2118 162.239 111.444 99.848 1.00119.66 A C -ATOM 13767 O GLN B2118 162.356 112.670 99.869 1.00119.66 A O -ATOM 13768 CB GLN B2118 160.122 110.587 98.832 1.00119.66 A C -ATOM 13769 CG GLN B2118 158.754 109.975 99.039 1.00119.66 A C -ATOM 13770 CD GLN B2118 158.081 109.599 97.739 1.00119.66 A C -ATOM 13771 NE2 GLN B2118 156.755 109.636 97.730 1.00119.66 A N -ATOM 13772 OE1 GLN B2118 158.742 109.282 96.751 1.00119.66 A O -ATOM 13773 N GLU B2119 163.251 110.626 99.591 1.00117.37 A N -ATOM 13774 CA GLU B2119 164.588 111.105 99.271 1.00117.37 A C -ATOM 13775 C GLU B2119 165.028 110.509 97.947 1.00117.37 A C -ATOM 13776 O GLU B2119 164.843 109.312 97.712 1.00117.37 A O -ATOM 13777 CB GLU B2119 165.592 110.729 100.354 1.00117.37 A C -ATOM 13778 CG GLU B2119 165.546 111.596 101.581 1.00117.37 A C -ATOM 13779 CD GLU B2119 166.788 111.433 102.427 1.00117.37 A C -ATOM 13780 OE1 GLU B2119 167.550 110.477 102.176 1.00117.37 A O -ATOM 13781 OE2 GLU B2119 167.011 112.258 103.334 1.00117.37 A O1- -ATOM 13782 N TYR B2120 165.610 111.334 97.088 1.00122.72 A N -ATOM 13783 CA TYR B2120 166.136 110.852 95.819 1.00122.72 A C -ATOM 13784 C TYR B2120 167.483 111.502 95.554 1.00122.72 A C -ATOM 13785 O TYR B2120 167.620 112.719 95.675 1.00122.72 A O -ATOM 13786 CB TYR B2120 165.160 111.142 94.680 1.00122.72 A C -ATOM 13787 CG TYR B2120 163.902 110.311 94.750 1.00122.72 A C -ATOM 13788 CD1 TYR B2120 162.831 110.700 95.541 1.00122.72 A C -ATOM 13789 CD2 TYR B2120 163.786 109.137 94.023 1.00122.72 A C -ATOM 13790 CE1 TYR B2120 161.685 109.942 95.606 1.00122.72 A C -ATOM 13791 CE2 TYR B2120 162.644 108.375 94.081 1.00122.72 A C -ATOM 13792 CZ TYR B2120 161.596 108.781 94.873 1.00122.72 A C -ATOM 13793 OH TYR B2120 160.453 108.019 94.931 1.00122.72 A O -ATOM 13794 N LYS B2121 168.474 110.703 95.183 1.00120.85 A N -ATOM 13795 CA LYS B2121 169.833 111.201 95.019 1.00120.85 A C -ATOM 13796 C LYS B2121 170.210 111.206 93.545 1.00120.85 A C -ATOM 13797 O LYS B2121 170.037 110.201 92.849 1.00120.85 A O -ATOM 13798 CB LYS B2121 170.819 110.377 95.841 1.00120.85 A C -ATOM 13799 CG LYS B2121 170.667 110.627 97.325 1.00120.85 A C -ATOM 13800 CD LYS B2121 171.819 110.063 98.123 1.00120.85 A C -ATOM 13801 CE LYS B2121 171.655 110.401 99.594 1.00120.85 A C -ATOM 13802 NZ LYS B2121 172.723 109.799 100.434 1.00120.85 A N1+ -ATOM 13803 N PHE B2122 170.725 112.340 93.084 1.00126.99 A N -ATOM 13804 CA PHE B2122 171.069 112.564 91.691 1.00126.99 A C -ATOM 13805 C PHE B2122 172.383 113.329 91.612 1.00126.99 A C -ATOM 13806 O PHE B2122 172.719 114.111 92.504 1.00126.99 A O -ATOM 13807 CB PHE B2122 169.978 113.353 90.958 1.00126.99 A C -ATOM 13808 CG PHE B2122 169.855 114.780 91.411 1.00126.99 A C -ATOM 13809 CD1 PHE B2122 169.664 115.089 92.745 1.00126.99 A C -ATOM 13810 CD2 PHE B2122 169.941 115.814 90.501 1.00126.99 A C -ATOM 13811 CE1 PHE B2122 169.556 116.392 93.160 1.00126.99 A C -ATOM 13812 CE2 PHE B2122 169.834 117.124 90.911 1.00126.99 A C -ATOM 13813 CZ PHE B2122 169.641 117.412 92.245 1.00126.99 A C -ATOM 13814 N SER B2123 173.121 113.099 90.537 1.00136.47 A N -ATOM 13815 CA SER B2123 174.377 113.788 90.293 1.00136.47 A C -ATOM 13816 C SER B2123 174.202 114.818 89.181 1.00136.47 A C -ATOM 13817 O SER B2123 173.210 114.824 88.449 1.00136.47 A O -ATOM 13818 CB SER B2123 175.477 112.784 89.936 1.00136.47 A C -ATOM 13819 OG SER B2123 175.517 111.728 90.877 1.00136.47 A O -ATOM 13820 N VAL B2124 175.189 115.707 89.062 1.00138.91 A N -ATOM 13821 CA VAL B2124 175.169 116.767 88.065 1.00138.91 A C -ATOM 13822 C VAL B2124 176.506 116.790 87.339 1.00138.91 A C -ATOM 13823 O VAL B2124 177.515 116.277 87.827 1.00138.91 A O -ATOM 13824 CB VAL B2124 174.878 118.149 88.682 1.00138.91 A C -ATOM 13825 CG1 VAL B2124 173.495 118.170 89.301 1.00138.91 A C -ATOM 13826 CG2 VAL B2124 175.932 118.493 89.714 1.00138.91 A C -ATOM 13827 N ASP B2125 176.494 117.406 86.160 1.00146.12 A N -ATOM 13828 CA ASP B2125 177.674 117.514 85.305 1.00146.12 A C -ATOM 13829 C ASP B2125 178.307 116.154 85.038 1.00146.12 A C -ATOM 13830 O ASP B2125 179.243 116.042 84.247 1.00146.12 A O -ATOM 13831 CB ASP B2125 178.707 118.459 85.924 1.00146.12 A C -ATOM 13832 CG ASP B2125 178.476 119.910 85.545 1.00146.12 A C -ATOM 13833 OD1 ASP B2125 178.179 120.179 84.362 1.00146.12 A O -ATOM 13834 OD2 ASP B2125 178.593 120.782 86.430 1.00146.12 A O1- -TER -END diff --git a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/2Y4I__1__1.B__1.E_1.F__ATP_MG/system.pdb b/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/2Y4I__1__1.B__1.E_1.F__ATP_MG/system.pdb deleted file mode 100644 index 303d0b7e4..000000000 --- a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/2Y4I__1__1.B__1.E_1.F__ATP_MG/system.pdb +++ /dev/null @@ -1,2518 +0,0 @@ -ATOM 1 N LEU A 39 -12.645 28.123 30.108 1.00199.94 N -ATOM 2 CA LEU A 39 -11.943 26.858 29.919 1.00202.04 C -ATOM 3 C LEU A 39 -12.833 25.818 29.242 1.00205.03 C -ATOM 4 O LEU A 39 -12.344 24.813 28.725 1.00207.57 O -ATOM 5 CB LEU A 39 -11.431 26.323 31.259 1.00201.36 C -ATOM 6 N LEU A 40 -14.140 26.069 29.247 1.00201.37 N -ATOM 7 CA LEU A 40 -15.109 25.168 28.627 1.00199.30 C -ATOM 8 C LEU A 40 -16.403 25.898 28.276 1.00198.55 C -ATOM 9 O LEU A 40 -16.382 26.990 27.706 1.00193.61 O -ATOM 10 CB LEU A 40 -15.425 23.991 29.555 1.00198.23 C -ATOM 11 CG LEU A 40 -14.450 22.815 29.593 1.00196.23 C -ATOM 12 CD1 LEU A 40 -14.862 21.817 30.663 1.00197.00 C -ATOM 13 CD2 LEU A 40 -14.371 22.144 28.231 1.00195.09 C -ATOM 14 N GLU A 41 -17.526 25.277 28.625 1.00199.73 N -ATOM 15 CA GLU A 41 -18.844 25.858 28.401 1.00200.58 C -ATOM 16 C GLU A 41 -19.915 25.028 29.100 1.00203.05 C -ATOM 17 O GLU A 41 -19.659 23.907 29.538 1.00199.37 O -ATOM 18 CB GLU A 41 -19.145 25.950 26.904 1.00200.48 C -ATOM 19 N LEU A 42 -21.118 25.584 29.202 1.00223.69 N -ATOM 20 CA LEU A 42 -22.230 24.888 29.837 1.00233.42 C -ATOM 21 C LEU A 42 -23.186 24.307 28.800 1.00234.37 C -ATOM 22 O LEU A 42 -23.353 24.867 27.716 1.00232.83 O -ATOM 23 CB LEU A 42 -22.988 25.825 30.782 1.00237.00 C -ATOM 24 CG LEU A 42 -22.304 26.206 32.098 1.00238.90 C -ATOM 25 CD1 LEU A 42 -21.108 27.118 31.858 1.00237.13 C -ATOM 26 CD2 LEU A 42 -23.300 26.857 33.048 1.00238.91 C -ATOM 27 N GLU A 43 -23.807 23.182 29.142 1.00228.15 N -ATOM 28 CA GLU A 43 -24.782 22.528 28.272 1.00225.39 C -ATOM 29 C GLU A 43 -24.222 22.236 26.882 1.00223.09 C -ATOM 30 O GLU A 43 -24.187 23.113 26.019 1.00221.47 O -ATOM 31 CB GLU A 43 -26.058 23.369 28.163 1.00221.79 C -ATOM 32 CG GLU A 43 -27.155 22.730 27.322 1.00221.49 C -ATOM 33 CD GLU A 43 -28.380 23.614 27.189 1.00220.08 C -ATOM 34 OE1 GLU A 43 -28.334 24.774 27.653 1.00218.52 O -ATOM 35 OE2 GLU A 43 -29.390 23.150 26.620 1.00220.59 O -ATOM 36 N LEU A 44 -23.790 20.998 26.670 1.00220.83 N -ATOM 37 CA LEU A 44 -23.269 20.584 25.372 1.00216.43 C -ATOM 38 C LEU A 44 -23.708 19.167 25.014 1.00219.15 C -ATOM 39 O LEU A 44 -23.625 18.251 25.834 1.00221.09 O -ATOM 40 CB LEU A 44 -21.744 20.692 25.342 1.00211.42 C -ATOM 41 CG LEU A 44 -21.184 22.114 25.381 1.00205.79 C -ATOM 42 CD1 LEU A 44 -19.667 22.093 25.465 1.00206.11 C -ATOM 43 CD2 LEU A 44 -21.650 22.898 24.164 1.00201.31 C -ATOM 44 N ASP A 45 -24.179 19.000 23.782 1.00220.04 N -ATOM 45 CA ASP A 45 -24.631 17.703 23.293 1.00219.21 C -ATOM 46 C ASP A 45 -23.487 16.696 23.290 1.00219.37 C -ATOM 47 O ASP A 45 -22.344 17.043 22.997 1.00217.86 O -ATOM 48 CB ASP A 45 -25.211 17.843 21.884 1.00215.61 C -ATOM 49 CG ASP A 45 -25.760 16.535 21.343 1.00216.05 C -ATOM 50 OD1 ASP A 45 -26.098 15.647 22.153 1.00218.85 O -ATOM 51 OD2 ASP A 45 -25.858 16.399 20.105 1.00213.75 O -ATOM 52 N GLU A 46 -23.804 15.448 23.617 1.00220.36 N -ATOM 53 CA GLU A 46 -22.814 14.378 23.649 1.00220.31 C -ATOM 54 C GLU A 46 -22.081 14.244 22.315 1.00216.46 C -ATOM 55 O GLU A 46 -20.860 14.098 22.279 1.00215.42 O -ATOM 56 CB GLU A 46 -23.489 13.054 24.012 1.00224.91 C -ATOM 57 CG GLU A 46 -24.333 13.119 25.277 1.00226.78 C -ATOM 58 CD GLU A 46 -25.343 11.991 25.363 1.00231.95 C -ATOM 59 OE1 GLU A 46 -25.605 11.346 24.326 1.00233.49 O -ATOM 60 OE2 GLU A 46 -25.878 11.753 26.466 1.00235.14 O -ATOM 61 N GLN A 47 -22.835 14.301 21.221 1.00208.25 N -ATOM 62 CA GLN A 47 -22.271 14.142 19.884 1.00204.25 C -ATOM 63 C GLN A 47 -21.533 15.396 19.425 1.00201.01 C -ATOM 64 O GLN A 47 -20.498 15.310 18.763 1.00197.76 O -ATOM 65 CB GLN A 47 -23.372 13.784 18.883 1.00202.62 C -ATOM 66 CG GLN A 47 -22.861 13.389 17.509 1.00201.30 C -ATOM 67 CD GLN A 47 -23.975 12.939 16.585 1.00202.28 C -ATOM 68 OE1 GLN A 47 -25.145 13.256 16.804 1.00201.99 O -ATOM 69 NE2 GLN A 47 -23.618 12.195 15.544 1.00203.54 N -ATOM 70 N GLN A 48 -22.078 16.558 19.774 1.00208.28 N -ATOM 71 CA GLN A 48 -21.453 17.834 19.442 1.00204.99 C -ATOM 72 C GLN A 48 -20.142 17.989 20.202 1.00203.44 C -ATOM 73 O GLN A 48 -19.180 18.561 19.690 1.00200.40 O -ATOM 74 CB GLN A 48 -22.392 19.000 19.766 1.00202.16 C -ATOM 75 CG GLN A 48 -23.639 19.060 18.892 1.00199.76 C -ATOM 76 CD GLN A 48 -24.559 20.211 19.259 1.00193.75 C -ATOM 77 OE1 GLN A 48 -24.340 20.902 20.254 1.00191.99 O -ATOM 78 NE2 GLN A 48 -25.597 20.419 18.456 1.00191.03 N -ATOM 79 N ARG A 49 -20.118 17.475 21.428 1.00202.46 N -ATOM 80 CA ARG A 49 -18.907 17.466 22.240 1.00203.81 C -ATOM 81 C ARG A 49 -17.807 16.672 21.544 1.00205.34 C -ATOM 82 O ARG A 49 -16.620 16.911 21.766 1.00201.92 O -ATOM 83 CB ARG A 49 -19.198 16.882 23.624 1.00206.84 C -ATOM 84 CG ARG A 49 -19.821 17.875 24.595 1.00206.59 C -ATOM 85 CD ARG A 49 -20.768 17.192 25.572 1.00209.34 C -ATOM 86 NE ARG A 49 -20.162 16.038 26.229 1.00211.51 N -ATOM 87 CZ ARG A 49 -20.825 15.199 27.018 1.00212.35 C -ATOM 88 NH1 ARG A 49 -22.118 15.386 27.248 1.00211.94 N -ATOM 89 NH2 ARG A 49 -20.198 14.173 27.576 1.00213.85 N -ATOM 90 N LYS A 50 -18.214 15.726 20.703 1.00217.39 N -ATOM 91 CA LYS A 50 -17.275 14.967 19.885 1.00219.25 C -ATOM 92 C LYS A 50 -16.758 15.835 18.744 1.00215.85 C -ATOM 93 O LYS A 50 -15.551 16.006 18.573 1.00215.94 O -ATOM 94 CB LYS A 50 -17.946 13.715 19.312 1.00221.47 C -ATOM 95 CG LYS A 50 -17.101 12.985 18.273 1.00221.49 C -ATOM 96 CD LYS A 50 -17.955 12.150 17.327 1.00221.45 C -ATOM 97 CE LYS A 50 -17.133 11.639 16.149 1.00220.26 C -ATOM 98 NZ LYS A 50 -17.975 11.007 15.096 1.00221.76 N -ATOM 99 N ARG A 51 -17.688 16.383 17.968 1.00200.42 N -ATOM 100 CA ARG A 51 -17.350 17.182 16.799 1.00194.24 C -ATOM 101 C ARG A 51 -16.444 18.351 17.159 1.00196.18 C -ATOM 102 O ARG A 51 -15.384 18.531 16.560 1.00198.11 O -ATOM 103 CB ARG A 51 -18.622 17.700 16.135 1.00186.63 C -ATOM 104 CG ARG A 51 -19.709 16.655 16.015 1.00187.08 C -ATOM 105 CD ARG A 51 -20.998 17.277 15.529 1.00187.26 C -ATOM 106 NE ARG A 51 -22.139 16.391 15.725 1.00191.57 N -ATOM 107 CZ ARG A 51 -23.401 16.752 15.525 1.00191.65 C -ATOM 108 NH1 ARG A 51 -23.682 17.985 15.123 1.00187.29 N -ATOM 109 NH2 ARG A 51 -24.383 15.884 15.729 1.00195.17 N -ATOM 110 N LEU A 52 -16.866 19.142 18.141 1.00202.70 N -ATOM 111 CA LEU A 52 -16.112 20.322 18.554 1.00201.41 C -ATOM 112 C LEU A 52 -14.717 19.971 19.066 1.00203.34 C -ATOM 113 O LEU A 52 -13.775 20.748 18.906 1.00201.04 O -ATOM 114 CB LEU A 52 -16.878 21.106 19.622 1.00197.39 C -ATOM 115 CG LEU A 52 -18.189 21.772 19.203 1.00193.52 C -ATOM 116 CD1 LEU A 52 -18.755 22.572 20.363 1.00191.85 C -ATOM 117 CD2 LEU A 52 -17.982 22.664 17.988 1.00190.77 C -ATOM 118 N GLU A 53 -14.588 18.800 19.680 1.00201.99 N -ATOM 119 CA GLU A 53 -13.312 18.376 20.245 1.00201.55 C -ATOM 120 C GLU A 53 -12.288 18.115 19.145 1.00197.17 C -ATOM 121 O GLU A 53 -11.100 18.394 19.307 1.00190.49 O -ATOM 122 CB GLU A 53 -13.499 17.129 21.110 1.00205.94 C -ATOM 123 CG GLU A 53 -12.344 16.854 22.056 1.00208.76 C -ATOM 124 CD GLU A 53 -12.724 15.901 23.170 1.00212.91 C -ATOM 125 OE1 GLU A 53 -13.904 15.496 23.227 1.00213.58 O -ATOM 126 OE2 GLU A 53 -11.846 15.560 23.991 1.00215.94 O -ATOM 127 N ALA A 54 -12.762 17.580 18.025 1.00204.85 N -ATOM 128 CA ALA A 54 -11.906 17.320 16.876 1.00211.75 C -ATOM 129 C ALA A 54 -11.406 18.627 16.268 1.00215.65 C -ATOM 130 O ALA A 54 -10.256 18.722 15.840 1.00217.43 O -ATOM 131 CB ALA A 54 -12.655 16.501 15.836 1.00213.56 C -ATOM 132 N PHE A 55 -12.279 19.630 16.236 1.00220.29 N -ATOM 133 CA PHE A 55 -11.939 20.942 15.694 1.00223.30 C -ATOM 134 C PHE A 55 -10.691 21.511 16.365 1.00223.72 C -ATOM 135 O PHE A 55 -9.857 22.146 15.717 1.00223.54 O -ATOM 136 CB PHE A 55 -13.122 21.903 15.863 1.00223.52 C -ATOM 137 CG PHE A 55 -12.847 23.307 15.392 1.00223.66 C -ATOM 138 CD1 PHE A 55 -12.959 23.639 14.052 1.00223.57 C -ATOM 139 CD2 PHE A 55 -12.497 24.300 16.294 1.00222.72 C -ATOM 140 CE1 PHE A 55 -12.715 24.931 13.618 1.00221.61 C -ATOM 141 CE2 PHE A 55 -12.251 25.593 15.867 1.00220.61 C -ATOM 142 CZ PHE A 55 -12.361 25.909 14.527 1.00220.11 C -ATOM 143 N LEU A 56 -10.567 21.270 17.666 1.00218.58 N -ATOM 144 CA LEU A 56 -9.442 21.782 18.439 1.00214.58 C -ATOM 145 C LEU A 56 -8.154 21.029 18.124 1.00216.22 C -ATOM 146 O LEU A 56 -7.126 21.637 17.828 1.00217.29 O -ATOM 147 CB LEU A 56 -9.747 21.700 19.934 1.00210.88 C -ATOM 148 CG LEU A 56 -11.025 22.413 20.376 1.00206.41 C -ATOM 149 CD1 LEU A 56 -11.291 22.184 21.854 1.00206.29 C -ATOM 150 CD2 LEU A 56 -10.941 23.900 20.063 1.00203.45 C -ATOM 151 N THR A 57 -8.218 19.703 18.191 1.00218.03 N -ATOM 152 CA THR A 57 -7.056 18.862 17.931 1.00216.84 C -ATOM 153 C THR A 57 -6.491 19.114 16.536 1.00217.00 C -ATOM 154 O THR A 57 -5.282 19.031 16.321 1.00219.49 O -ATOM 155 CB THR A 57 -7.400 17.368 18.076 1.00216.35 C -ATOM 156 OG1 THR A 57 -7.917 17.120 19.390 1.00215.64 O -ATOM 157 CG2 THR A 57 -6.165 16.511 17.854 1.00217.85 C -ATOM 158 N GLN A 58 -7.373 19.430 15.594 1.00209.95 N -ATOM 159 CA GLN A 58 -6.965 19.668 14.215 1.00209.49 C -ATOM 160 C GLN A 58 -6.490 21.104 14.006 1.00209.36 C -ATOM 161 O GLN A 58 -5.905 21.431 12.972 1.00210.20 O -ATOM 162 CB GLN A 58 -8.111 19.340 13.258 1.00207.44 C -ATOM 163 CG GLN A 58 -8.598 17.904 13.359 1.00208.46 C -ATOM 164 CD GLN A 58 -9.778 17.623 12.450 1.00208.27 C -ATOM 165 OE1 GLN A 58 -10.109 18.426 11.579 1.00207.62 O -ATOM 166 NE2 GLN A 58 -10.418 16.477 12.650 1.00209.05 N -ATOM 167 N LYS A 59 -6.743 21.955 14.995 1.00214.34 N -ATOM 168 CA LYS A 59 -6.328 23.352 14.932 1.00212.89 C -ATOM 169 C LYS A 59 -4.910 23.530 15.470 1.00212.68 C -ATOM 170 O LYS A 59 -4.177 24.421 15.040 1.00213.62 O -ATOM 171 CB LYS A 59 -7.305 24.237 15.710 1.00209.55 C -ATOM 172 CG LYS A 59 -7.026 25.729 15.599 1.00207.56 C -ATOM 173 CD LYS A 59 -8.095 26.548 16.309 1.00204.72 C -ATOM 174 CE LYS A 59 -7.859 28.042 16.138 1.00202.84 C -ATOM 175 NZ LYS A 59 -8.923 28.854 16.794 1.00200.31 N -ATOM 176 N GLN A 60 -4.530 22.671 16.411 1.00202.65 N -ATOM 177 CA GLN A 60 -3.203 22.721 17.011 1.00200.10 C -ATOM 178 C GLN A 60 -2.138 22.322 15.998 1.00204.03 C -ATOM 179 O GLN A 60 -0.946 22.529 16.221 1.00206.17 O -ATOM 180 CB GLN A 60 -3.140 21.799 18.229 1.00196.89 C -ATOM 181 CG GLN A 60 -4.268 22.019 19.224 1.00194.06 C -ATOM 182 CD GLN A 60 -4.291 20.977 20.325 1.00194.85 C -ATOM 183 OE1 GLN A 60 -3.359 20.184 20.463 1.00198.85 O -ATOM 184 NE2 GLN A 60 -5.359 20.972 21.116 1.00191.02 N -ATOM 185 N LYS A 61 -2.579 21.751 14.882 1.00207.08 N -ATOM 186 CA LYS A 61 -1.671 21.291 13.839 1.00211.48 C -ATOM 187 C LYS A 61 -1.105 22.453 13.028 1.00216.79 C -ATOM 188 O LYS A 61 -0.027 22.344 12.442 1.00219.01 O -ATOM 189 CB LYS A 61 -2.385 20.305 12.911 1.00209.29 C -ATOM 190 CG LYS A 61 -2.931 19.074 13.618 1.00207.35 C -ATOM 191 CD LYS A 61 -3.603 18.121 12.641 1.00206.06 C -ATOM 192 CE LYS A 61 -4.151 16.893 13.354 1.00203.61 C -ATOM 193 NZ LYS A 61 -4.849 15.965 12.421 1.00202.74 N -ATOM 194 N VAL A 62 -1.836 23.563 13.001 1.00226.72 N -ATOM 195 CA VAL A 62 -1.431 24.725 12.215 1.00228.23 C -ATOM 196 C VAL A 62 -0.795 25.814 13.077 1.00225.22 C -ATOM 197 O VAL A 62 -1.426 26.342 13.995 1.00222.47 O -ATOM 198 CB VAL A 62 -2.622 25.320 11.437 1.00226.71 C -ATOM 199 CG1 VAL A 62 -2.160 26.473 10.558 1.00227.89 C -ATOM 200 CG2 VAL A 62 -3.299 24.244 10.600 1.00225.98 C -ATOM 201 N GLY A 63 0.457 26.144 12.773 1.00218.52 N -ATOM 202 CA GLY A 63 1.175 27.181 13.492 1.00215.06 C -ATOM 203 C GLY A 63 0.854 28.565 12.963 1.00212.02 C -ATOM 204 O GLY A 63 -0.209 29.114 13.248 1.00212.19 O -ATOM 205 N GLU A 64 1.775 29.132 12.190 1.00208.40 N -ATOM 206 CA GLU A 64 1.554 30.437 11.576 1.00207.15 C -ATOM 207 C GLU A 64 0.531 30.328 10.455 1.00206.60 C -ATOM 208 O GLU A 64 -0.298 29.419 10.445 1.00205.31 O -ATOM 209 CB GLU A 64 2.862 31.006 11.025 1.00210.98 C -ATOM 210 CG GLU A 64 3.870 31.408 12.088 1.00213.29 C -ATOM 211 CD GLU A 64 5.138 31.992 11.493 1.00217.35 C -ATOM 212 OE1 GLU A 64 5.308 31.907 10.259 1.00220.18 O -ATOM 213 OE2 GLU A 64 5.965 32.534 12.256 1.00217.51 O -ATOM 214 N LEU A 65 0.597 31.258 9.508 1.00208.19 N -ATOM 215 CA LEU A 65 -0.302 31.243 8.361 1.00208.91 C -ATOM 216 C LEU A 65 0.389 31.753 7.101 1.00214.12 C -ATOM 217 O LEU A 65 0.315 32.937 6.773 1.00212.83 O -ATOM 218 CB LEU A 65 -1.560 32.063 8.651 1.00205.10 C -ATOM 219 CG LEU A 65 -2.547 31.427 9.633 1.00201.73 C -ATOM 220 CD1 LEU A 65 -3.688 32.378 9.951 1.00199.03 C -ATOM 221 CD2 LEU A 65 -3.078 30.111 9.085 1.00201.10 C -ATOM 222 N LYS A 66 1.060 30.845 6.399 1.00226.38 N -ATOM 223 CA LYS A 66 1.760 31.183 5.166 1.00232.10 C -ATOM 224 C LYS A 66 0.781 31.230 3.998 1.00229.33 C -ATOM 225 O LYS A 66 0.026 30.283 3.778 1.00227.90 O -ATOM 226 CB LYS A 66 2.852 30.152 4.870 1.00237.81 C -ATOM 227 CG LYS A 66 3.596 29.638 6.095 1.00238.15 C -ATOM 228 CD LYS A 66 4.571 30.666 6.640 1.00239.33 C -ATOM 229 CE LYS A 66 5.394 30.087 7.781 1.00238.82 C -ATOM 230 NZ LYS A 66 6.178 28.894 7.357 1.00240.93 N -ATOM 231 N ASP A 67 0.797 32.328 3.249 1.00221.94 N -ATOM 232 CA ASP A 67 -0.061 32.459 2.077 1.00221.67 C -ATOM 233 C ASP A 67 0.270 31.381 1.048 1.00225.69 C -ATOM 234 O ASP A 67 -0.593 30.953 0.281 1.00224.33 O -ATOM 235 CB ASP A 67 0.084 33.851 1.456 1.00223.47 C -ATOM 236 CG ASP A 67 -0.912 34.099 0.336 1.00225.04 C -ATOM 237 OD1 ASP A 67 -1.822 33.265 0.146 1.00224.25 O -ATOM 238 OD2 ASP A 67 -0.788 35.133 -0.355 1.00227.03 O -ATOM 239 N ASP A 68 1.526 30.944 1.041 1.00236.82 N -ATOM 240 CA ASP A 68 1.979 29.913 0.113 1.00238.38 C -ATOM 241 C ASP A 68 1.431 28.537 0.488 1.00234.27 C -ATOM 242 O ASP A 68 1.123 27.725 -0.384 1.00236.28 O -ATOM 243 CB ASP A 68 3.509 29.871 0.056 1.00241.24 C -ATOM 244 CG ASP A 68 4.109 31.146 -0.508 1.00241.00 C -ATOM 245 OD1 ASP A 68 3.364 32.133 -0.683 1.00237.76 O -ATOM 246 OD2 ASP A 68 5.329 31.161 -0.774 1.00243.97 O -ATOM 247 N ASP A 69 1.314 28.282 1.789 1.00217.60 N -ATOM 248 CA ASP A 69 0.792 27.010 2.279 1.00211.69 C -ATOM 249 C ASP A 69 -0.603 26.735 1.732 1.00210.69 C -ATOM 250 O ASP A 69 -0.987 25.582 1.538 1.00210.16 O -ATOM 251 CB ASP A 69 0.767 26.993 3.808 1.00205.86 C -ATOM 252 CG ASP A 69 2.155 26.956 4.413 1.00208.16 C -ATOM 253 OD1 ASP A 69 3.141 27.037 3.649 1.00211.39 O -ATOM 254 OD2 ASP A 69 2.262 26.844 5.652 1.00206.92 O -ATOM 255 N PHE A 70 -1.356 27.803 1.486 1.00219.92 N -ATOM 256 CA PHE A 70 -2.704 27.685 0.943 1.00220.40 C -ATOM 257 C PHE A 70 -2.674 27.536 -0.572 1.00220.63 C -ATOM 258 O PHE A 70 -1.974 28.275 -1.265 1.00223.04 O -ATOM 259 CB PHE A 70 -3.550 28.902 1.326 1.00221.37 C -ATOM 260 CG PHE A 70 -3.660 29.120 2.807 1.00220.90 C -ATOM 261 CD1 PHE A 70 -4.511 28.342 3.572 1.00218.76 C -ATOM 262 CD2 PHE A 70 -2.915 30.104 3.433 1.00222.26 C -ATOM 263 CE1 PHE A 70 -4.615 28.539 4.936 1.00216.33 C -ATOM 264 CE2 PHE A 70 -3.014 30.306 4.797 1.00219.40 C -ATOM 265 CZ PHE A 70 -3.865 29.523 5.549 1.00216.10 C -ATOM 266 N GLU A 71 -3.440 26.578 -1.082 1.00211.23 N -ATOM 267 CA GLU A 71 -3.501 26.333 -2.516 1.00213.63 C -ATOM 268 C GLU A 71 -4.917 26.548 -3.037 1.00212.48 C -ATOM 269 O GLU A 71 -5.790 25.700 -2.857 1.00210.21 O -ATOM 270 CB GLU A 71 -3.024 24.915 -2.836 1.00215.31 C -ATOM 271 CG GLU A 71 -1.732 24.530 -2.131 1.00214.20 C -ATOM 272 CD GLU A 71 -1.266 23.132 -2.486 1.00213.32 C -ATOM 273 OE1 GLU A 71 -1.048 22.864 -3.686 1.00214.92 O -ATOM 274 OE2 GLU A 71 -1.124 22.301 -1.563 1.00210.83 O -ATOM 275 N LYS A 72 -5.132 27.692 -3.679 1.00219.68 N -ATOM 276 CA LYS A 72 -6.440 28.057 -4.215 1.00218.79 C -ATOM 277 C LYS A 72 -7.080 26.894 -4.969 1.00223.10 C -ATOM 278 O LYS A 72 -6.419 26.210 -5.751 1.00228.70 O -ATOM 279 CB LYS A 72 -6.307 29.276 -5.132 1.00218.06 C -ATOM 280 CG LYS A 72 -7.617 29.974 -5.455 1.00211.89 C -ATOM 281 CD LYS A 72 -7.366 31.262 -6.227 1.00210.21 C -ATOM 282 CE LYS A 72 -8.658 32.014 -6.498 1.00203.96 C -ATOM 283 NZ LYS A 72 -8.413 33.315 -7.181 1.00202.71 N -ATOM 284 N ILE A 73 -8.369 26.675 -4.725 1.00218.55 N -ATOM 285 CA ILE A 73 -9.094 25.567 -5.340 1.00219.89 C -ATOM 286 C ILE A 73 -10.277 26.056 -6.169 1.00221.88 C -ATOM 287 O ILE A 73 -10.179 26.192 -7.390 1.00225.25 O -ATOM 288 CB ILE A 73 -9.604 24.572 -4.279 1.00214.14 C -ATOM 289 CG1 ILE A 73 -8.438 24.035 -3.447 1.00214.18 C -ATOM 290 CG2 ILE A 73 -10.382 23.437 -4.933 1.00214.52 C -ATOM 291 CD1 ILE A 73 -7.333 23.408 -4.272 1.00219.15 C -ATOM 292 N SER A 74 -11.395 26.318 -5.498 1.00219.45 N -ATOM 293 CA SER A 74 -12.605 26.771 -6.173 1.00218.69 C -ATOM 294 C SER A 74 -13.204 27.996 -5.491 1.00216.73 C -ATOM 295 O SER A 74 -13.190 28.108 -4.265 1.00213.64 O -ATOM 296 CB SER A 74 -13.642 25.648 -6.221 1.00216.44 C -ATOM 297 OG SER A 74 -14.089 25.315 -4.918 1.00211.98 O -ATOM 298 N GLU A 75 -13.731 28.912 -6.297 1.00225.50 N -ATOM 299 CA GLU A 75 -14.392 30.102 -5.780 1.00222.80 C -ATOM 300 C GLU A 75 -15.702 29.712 -5.101 1.00219.89 C -ATOM 301 O GLU A 75 -16.299 28.689 -5.437 1.00224.53 O -ATOM 302 CB GLU A 75 -14.663 31.089 -6.916 1.00224.04 C -ATOM 303 CG GLU A 75 -15.197 32.437 -6.463 1.00221.21 C -ATOM 304 CD GLU A 75 -15.640 33.303 -7.625 1.00222.87 C -ATOM 305 OE1 GLU A 75 -15.792 32.765 -8.742 1.00226.44 O -ATOM 306 OE2 GLU A 75 -15.840 34.518 -7.422 1.00220.53 O -ATOM 307 N LEU A 76 -16.145 30.525 -4.147 1.00199.96 N -ATOM 308 CA LEU A 76 -17.389 30.250 -3.433 1.00189.20 C -ATOM 309 C LEU A 76 -18.399 31.388 -3.569 1.00187.00 C -ATOM 310 O LEU A 76 -19.411 31.252 -4.259 1.00186.33 O -ATOM 311 CB LEU A 76 -17.113 29.955 -1.956 1.00179.47 C -ATOM 312 CG LEU A 76 -16.283 28.702 -1.670 1.00176.99 C -ATOM 313 CD1 LEU A 76 -16.170 28.457 -0.174 1.00172.72 C -ATOM 314 CD2 LEU A 76 -16.887 27.494 -2.365 1.00179.10 C -ATOM 315 N GLY A 77 -18.124 32.508 -2.907 1.00190.35 N -ATOM 316 CA GLY A 77 -19.030 33.642 -2.933 1.00188.46 C -ATOM 317 C GLY A 77 -18.321 34.982 -2.952 1.00187.91 C -ATOM 318 O GLY A 77 -17.098 35.047 -3.078 1.00188.04 O -ATOM 319 N ALA A 78 -19.098 36.054 -2.825 1.00191.24 N -ATOM 320 CA ALA A 78 -18.557 37.410 -2.845 1.00189.82 C -ATOM 321 C ALA A 78 -19.573 38.415 -2.309 1.00183.80 C -ATOM 322 O ALA A 78 -20.779 38.179 -2.362 1.00182.23 O -ATOM 323 CB ALA A 78 -18.131 37.787 -4.257 1.00192.48 C -ATOM 324 N GLY A 79 -19.079 39.538 -1.795 1.00171.17 N -ATOM 325 CA GLY A 79 -19.947 40.578 -1.270 1.00165.41 C -ATOM 326 C GLY A 79 -19.213 41.600 -0.423 1.00161.75 C -ATOM 327 O GLY A 79 -19.825 42.316 0.371 1.00157.26 O -ATOM 328 N VAL A 83 -14.765 37.962 -0.607 1.00148.62 N -ATOM 329 CA VAL A 83 -14.739 36.773 -1.452 1.00157.41 C -ATOM 330 C VAL A 83 -14.186 35.560 -0.710 1.00162.52 C -ATOM 331 O VAL A 83 -13.184 35.655 -0.001 1.00161.67 O -ATOM 332 CB VAL A 83 -13.896 37.000 -2.715 1.00164.51 C -ATOM 333 CG1 VAL A 83 -14.032 35.813 -3.656 1.00165.67 C -ATOM 334 CG2 VAL A 83 -14.315 38.288 -3.404 1.00168.31 C -ATOM 335 N VAL A 84 -14.840 34.417 -0.888 1.00172.85 N -ATOM 336 CA VAL A 84 -14.445 33.194 -0.201 1.00176.15 C -ATOM 337 C VAL A 84 -14.009 32.114 -1.187 1.00182.90 C -ATOM 338 O VAL A 84 -14.607 31.954 -2.251 1.00185.36 O -ATOM 339 CB VAL A 84 -15.595 32.646 0.663 1.00173.06 C -ATOM 340 CG1 VAL A 84 -15.116 31.473 1.503 1.00175.14 C -ATOM 341 CG2 VAL A 84 -16.163 33.745 1.547 1.00167.45 C -ATOM 342 N PHE A 85 -12.962 31.377 -0.825 1.00179.40 N -ATOM 343 CA PHE A 85 -12.461 30.289 -1.656 1.00183.15 C -ATOM 344 C PHE A 85 -12.307 29.008 -0.846 1.00184.61 C -ATOM 345 O PHE A 85 -11.828 29.035 0.288 1.00182.17 O -ATOM 346 CB PHE A 85 -11.117 30.664 -2.278 1.00187.67 C -ATOM 347 CG PHE A 85 -11.179 31.864 -3.174 1.00190.79 C -ATOM 348 CD1 PHE A 85 -11.611 31.745 -4.483 1.00194.02 C -ATOM 349 CD2 PHE A 85 -10.804 33.113 -2.706 1.00190.35 C -ATOM 350 CE1 PHE A 85 -11.669 32.848 -5.311 1.00196.07 C -ATOM 351 CE2 PHE A 85 -10.859 34.221 -3.528 1.00192.17 C -ATOM 352 CZ PHE A 85 -11.291 34.089 -4.833 1.00195.29 C -ATOM 353 N LYS A 86 -12.713 27.889 -1.436 1.00191.53 N -ATOM 354 CA LYS A 86 -12.562 26.585 -0.802 1.00195.85 C -ATOM 355 C LYS A 86 -11.138 26.069 -1.000 1.00204.02 C -ATOM 356 O LYS A 86 -10.918 25.095 -1.719 1.00208.31 O -ATOM 357 CB LYS A 86 -13.573 25.591 -1.384 1.00195.13 C -ATOM 358 CG LYS A 86 -13.576 24.224 -0.709 1.00193.74 C -ATOM 359 CD LYS A 86 -14.430 23.222 -1.477 1.00191.79 C -ATOM 360 CE LYS A 86 -14.325 21.828 -0.872 1.00188.32 C -ATOM 361 NZ LYS A 86 -15.104 20.816 -1.641 1.00187.16 N -ATOM 362 N VAL A 87 -10.175 26.727 -0.360 1.00207.07 N -ATOM 363 CA VAL A 87 -8.766 26.376 -0.524 1.00212.20 C -ATOM 364 C VAL A 87 -8.358 25.177 0.328 1.00212.02 C -ATOM 365 O VAL A 87 -9.184 24.580 1.019 1.00208.90 O -ATOM 366 CB VAL A 87 -7.836 27.562 -0.189 1.00212.81 C -ATOM 367 CG1 VAL A 87 -8.171 28.765 -1.056 1.00212.54 C -ATOM 368 CG2 VAL A 87 -7.930 27.914 1.288 1.00209.40 C -ATOM 369 N SER A 88 -7.074 24.834 0.270 1.00211.76 N -ATOM 370 CA SER A 88 -6.542 23.706 1.024 1.00208.48 C -ATOM 371 C SER A 88 -5.170 24.025 1.609 1.00207.73 C -ATOM 372 O SER A 88 -4.294 24.547 0.919 1.00209.08 O -ATOM 373 CB SER A 88 -6.457 22.462 0.137 1.00208.76 C -ATOM 374 OG SER A 88 -7.727 22.129 -0.396 1.00206.01 O -ATOM 375 N HIS A 89 -4.992 23.706 2.886 1.00208.13 N -ATOM 376 CA HIS A 89 -3.727 23.931 3.572 1.00212.60 C -ATOM 377 C HIS A 89 -2.803 22.735 3.357 1.00215.77 C -ATOM 378 O HIS A 89 -3.082 21.637 3.836 1.00217.22 O -ATOM 379 CB HIS A 89 -3.976 24.152 5.065 1.00215.02 C -ATOM 380 CG HIS A 89 -2.796 24.703 5.804 1.00221.02 C -ATOM 381 ND1 HIS A 89 -2.115 23.983 6.762 1.00224.03 N -ATOM 382 CD2 HIS A 89 -2.179 25.906 5.729 1.00223.71 C -ATOM 383 CE1 HIS A 89 -1.129 24.717 7.244 1.00225.87 C -ATOM 384 NE2 HIS A 89 -1.145 25.889 6.633 1.00225.85 N -ATOM 385 N LYS A 90 -1.708 22.950 2.632 1.00211.41 N -ATOM 386 CA LYS A 90 -0.789 21.864 2.297 1.00211.89 C -ATOM 387 C LYS A 90 -0.129 21.213 3.517 1.00214.21 C -ATOM 388 O LYS A 90 -0.186 19.992 3.670 1.00216.54 O -ATOM 389 CB LYS A 90 0.282 22.333 1.307 1.00211.14 C -ATOM 390 CG LYS A 90 1.328 21.272 0.998 1.00212.56 C -ATOM 391 CD LYS A 90 2.534 21.859 0.284 1.00212.49 C -ATOM 392 CE LYS A 90 3.608 20.804 0.063 1.00211.77 C -ATOM 393 NZ LYS A 90 4.825 21.376 -0.577 1.00213.37 N -ATOM 394 N PRO A 91 0.507 22.023 4.383 1.00219.42 N -ATOM 395 CA PRO A 91 1.200 21.473 5.555 1.00219.39 C -ATOM 396 C PRO A 91 0.295 20.590 6.409 1.00218.05 C -ATOM 397 O PRO A 91 0.618 19.425 6.645 1.00220.43 O -ATOM 398 CB PRO A 91 1.604 22.725 6.339 1.00216.99 C -ATOM 399 CG PRO A 91 1.713 23.788 5.311 1.00217.71 C -ATOM 400 CD PRO A 91 0.641 23.489 4.305 1.00217.96 C -ATOM 401 N SER A 92 -0.823 21.144 6.867 1.00211.76 N -ATOM 402 CA SER A 92 -1.775 20.392 7.676 1.00210.16 C -ATOM 403 C SER A 92 -2.607 19.454 6.806 1.00209.70 C -ATOM 404 O SER A 92 -3.497 18.760 7.300 1.00205.63 O -ATOM 405 CB SER A 92 -2.687 21.344 8.453 1.00208.20 C -ATOM 406 OG SER A 92 -3.507 20.638 9.369 1.00207.22 O -ATOM 407 N GLY A 93 -2.305 19.437 5.510 1.00217.10 N -ATOM 408 CA GLY A 93 -3.009 18.590 4.564 1.00218.36 C -ATOM 409 C GLY A 93 -4.507 18.617 4.782 1.00213.96 C -ATOM 410 O GLY A 93 -5.138 17.576 4.959 1.00215.09 O -ATOM 411 N LEU A 94 -5.077 19.817 4.770 1.00204.18 N -ATOM 412 CA LEU A 94 -6.490 19.990 5.079 1.00201.83 C -ATOM 413 C LEU A 94 -7.179 20.914 4.078 1.00204.28 C -ATOM 414 O LEU A 94 -6.524 21.541 3.246 1.00204.68 O -ATOM 415 CB LEU A 94 -6.648 20.539 6.498 1.00196.04 C -ATOM 416 CG LEU A 94 -8.060 20.583 7.081 1.00193.52 C -ATOM 417 CD1 LEU A 94 -8.737 19.228 6.944 1.00194.51 C -ATOM 418 CD2 LEU A 94 -8.022 21.028 8.534 1.00192.44 C -ATOM 419 N VAL A 95 -8.504 20.982 4.163 1.00211.61 N -ATOM 420 CA VAL A 95 -9.292 21.877 3.324 1.00211.80 C -ATOM 421 C VAL A 95 -10.173 22.786 4.177 1.00207.73 C -ATOM 422 O VAL A 95 -11.203 22.359 4.699 1.00205.39 O -ATOM 423 CB VAL A 95 -10.175 21.098 2.328 1.00213.18 C -ATOM 424 CG1 VAL A 95 -10.880 19.943 3.026 1.00212.54 C -ATOM 425 CG2 VAL A 95 -11.181 22.031 1.664 1.00210.33 C -ATOM 426 N MET A 96 -9.759 24.040 4.318 1.00208.42 N -ATOM 427 CA MET A 96 -10.504 25.005 5.117 1.00204.15 C -ATOM 428 C MET A 96 -11.036 26.138 4.245 1.00204.15 C -ATOM 429 O MET A 96 -10.453 26.459 3.209 1.00210.19 O -ATOM 430 CB MET A 96 -9.623 25.561 6.239 1.00199.77 C -ATOM 431 CG MET A 96 -8.310 26.164 5.762 1.00198.59 C -ATOM 432 SD MET A 96 -7.233 26.665 7.118 1.00588.25 S -ATOM 433 CE MET A 96 -6.893 25.083 7.885 1.00602.53 C -ATOM 434 N ALA A 97 -12.148 26.737 4.663 1.00191.43 N -ATOM 435 CA ALA A 97 -12.735 27.852 3.928 1.00182.76 C -ATOM 436 C ALA A 97 -12.003 29.152 4.247 1.00173.24 C -ATOM 437 O ALA A 97 -11.605 29.383 5.389 1.00171.55 O -ATOM 438 CB ALA A 97 -14.213 27.979 4.249 1.00181.51 C -ATOM 439 N ARG A 98 -11.829 30.000 3.237 1.00160.11 N -ATOM 440 CA ARG A 98 -11.081 31.242 3.413 1.00157.25 C -ATOM 441 C ARG A 98 -11.742 32.437 2.729 1.00157.50 C -ATOM 442 O ARG A 98 -12.147 32.359 1.570 1.00157.37 O -ATOM 443 CB ARG A 98 -9.646 31.076 2.906 1.00159.36 C -ATOM 444 CG ARG A 98 -8.811 32.350 2.944 1.00161.13 C -ATOM 445 CD ARG A 98 -7.411 32.093 2.408 1.00166.23 C -ATOM 446 NE ARG A 98 -6.649 33.322 2.205 1.00165.65 N -ATOM 447 CZ ARG A 98 -5.456 33.369 1.621 1.00166.78 C -ATOM 448 NH1 ARG A 98 -4.888 32.253 1.182 1.00166.68 N -ATOM 449 NH2 ARG A 98 -4.830 34.529 1.473 1.00168.46 N -ATOM 450 N LYS A 99 -11.841 33.542 3.462 1.00163.54 N -ATOM 451 CA LYS A 99 -12.394 34.785 2.938 1.00164.13 C -ATOM 452 C LYS A 99 -11.322 35.871 2.937 1.00167.52 C -ATOM 453 O LYS A 99 -10.416 35.859 3.769 1.00167.55 O -ATOM 454 CB LYS A 99 -13.595 35.230 3.780 1.00160.86 C -ATOM 455 CG LYS A 99 -14.144 36.610 3.429 1.00158.13 C -ATOM 456 CD LYS A 99 -15.227 37.067 4.408 1.00150.98 C -ATOM 457 CE LYS A 99 -16.534 36.313 4.204 1.00146.77 C -ATOM 458 NZ LYS A 99 -17.632 36.866 5.047 1.00141.97 N -ATOM 459 N LEU A 100 -11.425 36.804 1.996 1.00172.49 N -ATOM 460 CA LEU A 100 -10.487 37.920 1.911 1.00177.38 C -ATOM 461 C LEU A 100 -11.014 39.023 0.998 1.00182.85 C -ATOM 462 O LEU A 100 -11.594 38.747 -0.052 1.00186.66 O -ATOM 463 CB LEU A 100 -9.107 37.440 1.444 1.00180.06 C -ATOM 464 CG LEU A 100 -9.029 36.264 0.465 1.00181.00 C -ATOM 465 CD1 LEU A 100 -9.627 36.619 -0.888 1.00183.23 C -ATOM 466 CD2 LEU A 100 -7.590 35.807 0.306 1.00182.48 C -ATOM 467 N ILE A 101 -10.822 40.274 1.406 1.00182.49 N -ATOM 468 CA ILE A 101 -11.281 41.406 0.608 1.00184.31 C -ATOM 469 C ILE A 101 -10.241 42.521 0.532 1.00184.66 C -ATOM 470 O ILE A 101 -9.538 42.799 1.505 1.00182.12 O -ATOM 471 CB ILE A 101 -12.618 41.974 1.133 1.00183.22 C -ATOM 472 CG1 ILE A 101 -13.714 40.907 1.078 1.00180.33 C -ATOM 473 CG2 ILE A 101 -13.036 43.194 0.325 1.00184.10 C -ATOM 474 CD1 ILE A 101 -15.102 41.434 1.378 1.00175.25 C -ATOM 475 N HIS A 102 -10.154 43.148 -0.637 1.00187.97 N -ATOM 476 CA HIS A 102 -9.210 44.233 -0.888 1.00192.68 C -ATOM 477 C HIS A 102 -9.134 45.222 0.270 1.00188.13 C -ATOM 478 O HIS A 102 -10.153 45.732 0.733 1.00183.50 O -ATOM 479 CB HIS A 102 -9.589 44.967 -2.177 1.00199.85 C -ATOM 480 CG HIS A 102 -8.714 46.141 -2.488 1.00208.76 C -ATOM 481 ND1 HIS A 102 -7.580 46.039 -3.265 1.00216.45 N -ATOM 482 CD2 HIS A 102 -8.812 47.445 -2.137 1.00210.52 C -ATOM 483 CE1 HIS A 102 -7.015 47.228 -3.375 1.00219.63 C -ATOM 484 NE2 HIS A 102 -7.743 48.099 -2.699 1.00216.31 N -ATOM 485 N LEU A 103 -7.915 45.488 0.729 1.00185.33 N -ATOM 486 CA LEU A 103 -7.677 46.450 1.799 1.00184.16 C -ATOM 487 C LEU A 103 -6.251 46.982 1.761 1.00192.07 C -ATOM 488 O LEU A 103 -5.340 46.384 2.333 1.00192.68 O -ATOM 489 CB LEU A 103 -7.956 45.824 3.164 1.00176.82 C -ATOM 490 CG LEU A 103 -9.373 46.001 3.704 1.00170.26 C -ATOM 491 CD1 LEU A 103 -9.534 45.251 5.013 1.00168.41 C -ATOM 492 CD2 LEU A 103 -9.686 47.479 3.884 1.00168.30 C -ATOM 493 N GLU A 104 -6.060 48.111 1.087 1.00207.08 N -ATOM 494 CA GLU A 104 -4.741 48.723 0.995 1.00216.43 C -ATOM 495 C GLU A 104 -4.414 49.512 2.258 1.00217.34 C -ATOM 496 O GLU A 104 -3.961 50.655 2.187 1.00222.78 O -ATOM 497 CB GLU A 104 -4.647 49.627 -0.237 1.00222.26 C -ATOM 498 CG GLU A 104 -4.802 48.898 -1.566 1.00224.22 C -ATOM 499 CD GLU A 104 -3.666 47.931 -1.848 1.00227.38 C -ATOM 500 OE1 GLU A 104 -2.602 48.053 -1.203 1.00230.67 O -ATOM 501 OE2 GLU A 104 -3.835 47.051 -2.719 1.00226.13 O -ATOM 502 N ILE A 105 -4.648 48.898 3.413 1.00204.12 N -ATOM 503 CA ILE A 105 -4.323 49.529 4.683 1.00204.23 C -ATOM 504 C ILE A 105 -2.847 49.336 5.003 1.00204.37 C -ATOM 505 O ILE A 105 -2.296 48.250 4.818 1.00201.59 O -ATOM 506 CB ILE A 105 -5.173 48.969 5.837 1.00204.60 C -ATOM 507 CG1 ILE A 105 -4.842 47.497 6.083 1.00206.81 C -ATOM 508 CG2 ILE A 105 -6.654 49.146 5.542 1.00202.34 C -ATOM 509 CD1 ILE A 105 -5.517 46.918 7.305 1.00204.18 C -ATOM 510 N LYS A 106 -2.209 50.400 5.476 1.00214.49 N -ATOM 511 CA LYS A 106 -0.793 50.355 5.813 1.00219.39 C -ATOM 512 C LYS A 106 -0.530 49.331 6.913 1.00217.83 C -ATOM 513 O LYS A 106 -1.433 48.990 7.677 1.00212.90 O -ATOM 514 CB LYS A 106 -0.297 51.744 6.228 1.00221.02 C -ATOM 515 CG LYS A 106 -1.075 52.371 7.372 1.00215.06 C -ATOM 516 CD LYS A 106 -0.989 53.889 7.327 1.00213.66 C -ATOM 517 CE LYS A 106 -1.647 54.439 6.069 1.00209.24 C -ATOM 518 NZ LYS A 106 -1.642 55.928 6.028 1.00208.60 N -ATOM 519 N PRO A 107 0.712 48.828 6.984 1.00218.99 N -ATOM 520 CA PRO A 107 1.112 47.820 7.971 1.00215.98 C -ATOM 521 C PRO A 107 0.731 48.208 9.398 1.00210.74 C -ATOM 522 O PRO A 107 0.470 47.332 10.224 1.00207.36 O -ATOM 523 CB PRO A 107 2.634 47.779 7.821 1.00221.19 C -ATOM 524 CG PRO A 107 2.872 48.162 6.402 1.00224.35 C -ATOM 525 CD PRO A 107 1.817 49.180 6.075 1.00223.58 C -ATOM 526 N ALA A 108 0.697 49.507 9.677 1.00209.10 N -ATOM 527 CA ALA A 108 0.382 50.000 11.014 1.00203.69 C -ATOM 528 C ALA A 108 -1.017 49.592 11.466 1.00196.45 C -ATOM 529 O ALA A 108 -1.250 49.346 12.650 1.00194.54 O -ATOM 530 CB ALA A 108 0.531 51.512 11.065 1.00204.75 C -ATOM 531 N ILE A 109 -1.944 49.521 10.516 1.00188.04 N -ATOM 532 CA ILE A 109 -3.343 49.243 10.820 1.00179.93 C -ATOM 533 C ILE A 109 -3.601 47.753 11.021 1.00179.00 C -ATOM 534 O ILE A 109 -4.178 47.341 12.030 1.00173.68 O -ATOM 535 CB ILE A 109 -4.260 49.755 9.695 1.00172.79 C -ATOM 536 CG1 ILE A 109 -3.892 51.193 9.325 1.00169.80 C -ATOM 537 CG2 ILE A 109 -5.720 49.652 10.108 1.00170.07 C -ATOM 538 CD1 ILE A 109 -4.630 51.720 8.116 1.00166.74 C -ATOM 539 N ARG A 110 -3.169 46.954 10.050 1.00184.29 N -ATOM 540 CA ARG A 110 -3.415 45.515 10.051 1.00184.02 C -ATOM 541 C ARG A 110 -3.108 44.856 11.395 1.00182.11 C -ATOM 542 O ARG A 110 -3.850 43.984 11.849 1.00173.03 O -ATOM 543 CB ARG A 110 -2.615 44.839 8.932 1.00189.03 C -ATOM 544 CG ARG A 110 -1.107 44.900 9.120 1.00194.52 C -ATOM 545 CD ARG A 110 -0.361 44.438 7.877 1.00197.50 C -ATOM 546 NE ARG A 110 -0.453 45.410 6.791 1.00199.26 N -ATOM 547 CZ ARG A 110 0.320 45.398 5.709 1.00203.10 C -ATOM 548 NH1 ARG A 110 1.250 44.463 5.565 1.00205.84 N -ATOM 549 NH2 ARG A 110 0.165 46.324 4.772 1.00204.26 N -ATOM 550 N ASN A 111 -2.017 45.278 12.028 1.00197.93 N -ATOM 551 CA ASN A 111 -1.588 44.687 13.292 1.00201.25 C -ATOM 552 C ASN A 111 -2.647 44.777 14.386 1.00199.02 C -ATOM 553 O ASN A 111 -2.786 43.865 15.201 1.00197.84 O -ATOM 554 CB ASN A 111 -0.277 45.315 13.772 1.00206.16 C -ATOM 555 CG ASN A 111 0.920 44.852 12.967 1.00208.52 C -ATOM 556 OD1 ASN A 111 0.776 44.159 11.960 1.00208.93 O -ATOM 557 ND2 ASN A 111 2.114 45.232 13.409 1.00209.49 N -ATOM 558 N GLN A 112 -3.390 45.878 14.406 1.00190.97 N -ATOM 559 CA GLN A 112 -4.457 46.037 15.384 1.00187.77 C -ATOM 560 C GLN A 112 -5.683 45.230 14.978 1.00184.96 C -ATOM 561 O GLN A 112 -6.337 44.614 15.819 1.00180.70 O -ATOM 562 CB GLN A 112 -4.839 47.504 15.550 1.00186.76 C -ATOM 563 CG GLN A 112 -5.926 47.720 16.588 1.00184.57 C -ATOM 564 CD GLN A 112 -6.586 49.074 16.466 1.00187.10 C -ATOM 565 OE1 GLN A 112 -6.221 49.881 15.612 1.00192.28 O -ATOM 566 NE2 GLN A 112 -7.570 49.331 17.321 1.00184.11 N -ATOM 567 N ILE A 113 -5.991 45.243 13.685 1.00191.89 N -ATOM 568 CA ILE A 113 -7.131 44.498 13.165 1.00191.34 C -ATOM 569 C ILE A 113 -7.007 43.017 13.495 1.00192.19 C -ATOM 570 O ILE A 113 -7.966 42.389 13.944 1.00190.72 O -ATOM 571 CB ILE A 113 -7.269 44.659 11.641 1.00192.04 C -ATOM 572 CG1 ILE A 113 -7.559 46.117 11.285 1.00192.07 C -ATOM 573 CG2 ILE A 113 -8.365 43.750 11.108 1.00188.00 C -ATOM 574 CD1 ILE A 113 -7.839 46.343 9.818 1.00191.58 C -ATOM 575 N ILE A 114 -5.820 42.465 13.270 1.00190.62 N -ATOM 576 CA ILE A 114 -5.559 41.069 13.586 1.00190.81 C -ATOM 577 C ILE A 114 -5.698 40.835 15.083 1.00192.25 C -ATOM 578 O ILE A 114 -6.198 39.797 15.515 1.00190.69 O -ATOM 579 CB ILE A 114 -4.150 40.644 13.146 1.00192.95 C -ATOM 580 CG1 ILE A 114 -3.986 40.831 11.637 1.00194.11 C -ATOM 581 CG2 ILE A 114 -3.888 39.198 13.535 1.00193.12 C -ATOM 582 CD1 ILE A 114 -4.927 39.981 10.816 1.00191.81 C -ATOM 583 N ARG A 115 -5.254 41.809 15.870 1.00199.15 N -ATOM 584 CA ARG A 115 -5.333 41.715 17.322 1.00198.18 C -ATOM 585 C ARG A 115 -6.777 41.499 17.769 1.00190.43 C -ATOM 586 O ARG A 115 -7.074 40.551 18.496 1.00187.97 O -ATOM 587 CB ARG A 115 -4.744 42.969 17.975 1.00201.90 C -ATOM 588 CG ARG A 115 -4.368 42.794 19.440 1.00202.65 C -ATOM 589 CD ARG A 115 -3.524 43.959 19.935 1.00206.33 C -ATOM 590 NE ARG A 115 -2.433 44.268 19.015 1.00211.40 N -ATOM 591 CZ ARG A 115 -1.403 45.057 19.308 1.00216.01 C -ATOM 592 NH1 ARG A 115 -1.314 45.619 20.506 1.00219.03 N -ATOM 593 NH2 ARG A 115 -0.458 45.280 18.405 1.00216.99 N -ATOM 594 N GLU A 116 -7.672 42.377 17.324 1.00169.95 N -ATOM 595 CA GLU A 116 -9.089 42.258 17.649 1.00163.95 C -ATOM 596 C GLU A 116 -9.657 40.998 17.020 1.00163.41 C -ATOM 597 O GLU A 116 -10.515 40.331 17.594 1.00165.85 O -ATOM 598 CB GLU A 116 -9.860 43.472 17.135 1.00158.82 C -ATOM 599 CG GLU A 116 -9.274 44.803 17.561 1.00164.12 C -ATOM 600 CD GLU A 116 -10.010 45.979 16.954 1.00161.95 C -ATOM 601 OE1 GLU A 116 -11.070 45.758 16.331 1.00157.92 O -ATOM 602 OE2 GLU A 116 -9.527 47.121 17.102 1.00163.93 O -ATOM 603 N LEU A 117 -9.165 40.684 15.830 1.00161.29 N -ATOM 604 CA LEU A 117 -9.637 39.535 15.078 1.00162.89 C -ATOM 605 C LEU A 117 -9.290 38.237 15.802 1.00168.16 C -ATOM 606 O LEU A 117 -9.980 37.228 15.653 1.00162.33 O -ATOM 607 CB LEU A 117 -9.020 39.549 13.682 1.00163.99 C -ATOM 608 CG LEU A 117 -9.883 39.009 12.545 1.00160.88 C -ATOM 609 CD1 LEU A 117 -11.317 39.485 12.702 1.00155.65 C -ATOM 610 CD2 LEU A 117 -9.308 39.445 11.209 1.00161.20 C -ATOM 611 N GLN A 118 -8.219 38.274 16.589 1.00192.00 N -ATOM 612 CA GLN A 118 -7.768 37.103 17.335 1.00199.76 C -ATOM 613 C GLN A 118 -8.849 36.598 18.285 1.00193.37 C -ATOM 614 O GLN A 118 -8.934 35.402 18.564 1.00194.11 O -ATOM 615 CB GLN A 118 -6.492 37.424 18.118 1.00212.98 C -ATOM 616 CG GLN A 118 -5.251 37.605 17.255 1.00221.34 C -ATOM 617 CD GLN A 118 -4.675 36.289 16.765 1.00228.52 C -ATOM 618 OE1 GLN A 118 -4.253 36.173 15.615 1.00229.50 O -ATOM 619 NE2 GLN A 118 -4.655 35.289 17.639 1.00233.53 N -ATOM 620 N VAL A 119 -9.672 37.516 18.778 1.00171.74 N -ATOM 621 CA VAL A 119 -10.748 37.169 19.696 1.00164.32 C -ATOM 622 C VAL A 119 -11.533 35.961 19.190 1.00156.64 C -ATOM 623 O VAL A 119 -12.026 35.152 19.975 1.00157.28 O -ATOM 624 CB VAL A 119 -11.702 38.361 19.911 1.00160.23 C -ATOM 625 CG1 VAL A 119 -12.900 37.947 20.750 1.00159.99 C -ATOM 626 CG2 VAL A 119 -10.959 39.520 20.565 1.00163.01 C -ATOM 627 N LEU A 120 -11.627 35.839 17.870 1.00152.87 N -ATOM 628 CA LEU A 120 -12.374 34.754 17.243 1.00150.54 C -ATOM 629 C LEU A 120 -12.013 33.385 17.802 1.00152.40 C -ATOM 630 O LEU A 120 -12.813 32.452 17.743 1.00149.26 O -ATOM 631 CB LEU A 120 -12.144 34.764 15.734 1.00151.83 C -ATOM 632 CG LEU A 120 -12.749 35.936 14.968 1.00152.65 C -ATOM 633 CD1 LEU A 120 -12.159 36.016 13.569 1.00152.35 C -ATOM 634 CD2 LEU A 120 -14.262 35.801 14.920 1.00150.52 C -ATOM 635 N HIS A 121 -10.803 33.265 18.336 1.00162.76 N -ATOM 636 CA HIS A 121 -10.321 31.987 18.843 1.00170.68 C -ATOM 637 C HIS A 121 -11.244 31.401 19.903 1.00171.24 C -ATOM 638 O HIS A 121 -11.713 30.272 19.772 1.00169.89 O -ATOM 639 CB HIS A 121 -8.899 32.127 19.389 1.00181.91 C -ATOM 640 CG HIS A 121 -7.844 32.143 18.325 1.00188.96 C -ATOM 641 ND1 HIS A 121 -7.390 33.305 17.745 1.00190.27 N -ATOM 642 CD2 HIS A 121 -7.161 31.135 17.735 1.00193.70 C -ATOM 643 CE1 HIS A 121 -6.468 33.017 16.844 1.00192.77 C -ATOM 644 NE2 HIS A 121 -6.310 31.702 16.819 1.00195.41 N -ATOM 645 N GLU A 122 -11.513 32.177 20.947 1.00178.79 N -ATOM 646 CA GLU A 122 -12.336 31.701 22.053 1.00183.10 C -ATOM 647 C GLU A 122 -13.810 31.571 21.675 1.00176.91 C -ATOM 648 O GLU A 122 -14.625 31.111 22.475 1.00179.02 O -ATOM 649 CB GLU A 122 -12.180 32.619 23.266 1.00189.02 C -ATOM 650 CG GLU A 122 -10.782 32.624 23.853 1.00197.84 C -ATOM 651 CD GLU A 122 -10.702 33.404 25.147 1.00205.21 C -ATOM 652 OE1 GLU A 122 -11.574 34.267 25.375 1.00201.35 O -ATOM 653 OE2 GLU A 122 -9.767 33.153 25.937 1.00215.16 O -ATOM 654 N CYS A 123 -14.146 31.974 20.453 1.00159.66 N -ATOM 655 CA CYS A 123 -15.529 31.940 19.991 1.00151.41 C -ATOM 656 C CYS A 123 -15.862 30.615 19.318 1.00149.87 C -ATOM 657 O CYS A 123 -16.093 30.558 18.111 1.00145.97 O -ATOM 658 CB CYS A 123 -15.797 33.098 19.031 1.00147.05 C -ATOM 659 SG CYS A 123 -15.412 34.722 19.715 1.00227.86 S -ATOM 660 N ASN A 124 -15.887 29.548 20.108 1.00163.94 N -ATOM 661 CA ASN A 124 -16.157 28.218 19.581 1.00165.34 C -ATOM 662 C ASN A 124 -17.445 27.632 20.139 1.00162.60 C -ATOM 663 O ASN A 124 -17.625 27.534 21.352 1.00166.20 O -ATOM 664 CB ASN A 124 -14.978 27.286 19.856 1.00172.00 C -ATOM 665 CG ASN A 124 -13.704 27.747 19.176 1.00175.75 C -ATOM 666 OD1 ASN A 124 -13.698 28.744 18.453 1.00173.94 O -ATOM 667 ND2 ASN A 124 -12.615 27.023 19.404 1.00180.77 N -ATOM 668 N SER A 125 -18.338 27.242 19.239 1.00147.09 N -ATOM 669 CA SER A 125 -19.650 26.750 19.622 1.00143.51 C -ATOM 670 C SER A 125 -20.216 25.895 18.494 1.00144.41 C -ATOM 671 O SER A 125 -19.827 26.054 17.338 1.00145.97 O -ATOM 672 CB SER A 125 -20.580 27.931 19.919 1.00135.56 C -ATOM 673 OG SER A 125 -21.876 27.505 20.300 1.00130.43 O -ATOM 674 N PRO A 126 -21.129 24.972 18.828 1.00148.60 N -ATOM 675 CA PRO A 126 -21.777 24.140 17.810 1.00147.92 C -ATOM 676 C PRO A 126 -22.595 24.989 16.846 1.00146.35 C -ATOM 677 O PRO A 126 -22.913 24.542 15.746 1.00145.68 O -ATOM 678 CB PRO A 126 -22.719 23.252 18.630 1.00149.69 C -ATOM 679 CG PRO A 126 -22.172 23.270 20.011 1.00153.32 C -ATOM 680 CD PRO A 126 -21.564 24.622 20.190 1.00152.24 C -ATOM 681 N TYR A 127 -22.930 26.205 17.266 1.00151.84 N -ATOM 682 CA TYR A 127 -23.781 27.084 16.475 1.00151.03 C -ATOM 683 C TYR A 127 -22.988 28.252 15.909 1.00149.76 C -ATOM 684 O TYR A 127 -23.551 29.285 15.546 1.00148.20 O -ATOM 685 CB TYR A 127 -24.938 27.592 17.331 1.00153.66 C -ATOM 686 CG TYR A 127 -25.499 26.533 18.248 1.00160.10 C -ATOM 687 CD1 TYR A 127 -24.979 26.346 19.522 1.00166.29 C -ATOM 688 CD2 TYR A 127 -26.540 25.711 17.838 1.00162.59 C -ATOM 689 CE1 TYR A 127 -25.484 25.376 20.365 1.00172.73 C -ATOM 690 CE2 TYR A 127 -27.054 24.737 18.675 1.00168.23 C -ATOM 691 CZ TYR A 127 -26.522 24.575 19.937 1.00174.37 C -ATOM 692 OH TYR A 127 -27.029 23.608 20.775 1.00179.48 O -ATOM 693 N ILE A 128 -21.674 28.078 15.838 1.00142.63 N -ATOM 694 CA ILE A 128 -20.798 29.094 15.279 1.00144.46 C -ATOM 695 C ILE A 128 -19.718 28.471 14.415 1.00146.97 C -ATOM 696 O ILE A 128 -19.066 27.508 14.816 1.00150.18 O -ATOM 697 CB ILE A 128 -20.114 29.912 16.376 1.00151.77 C -ATOM 698 CG1 ILE A 128 -21.120 30.841 17.051 1.00154.93 C -ATOM 699 CG2 ILE A 128 -18.959 30.719 15.797 1.00153.45 C -ATOM 700 CD1 ILE A 128 -20.481 31.793 18.022 1.00160.66 C -ATOM 701 N VAL A 129 -19.527 29.031 13.229 1.00152.81 N -ATOM 702 CA VAL A 129 -18.490 28.558 12.329 1.00156.92 C -ATOM 703 C VAL A 129 -17.110 28.855 12.903 1.00159.19 C -ATOM 704 O VAL A 129 -16.592 29.963 12.754 1.00157.54 O -ATOM 705 CB VAL A 129 -18.618 29.208 10.945 1.00156.49 C -ATOM 706 CG1 VAL A 129 -17.543 28.676 10.012 1.00160.06 C -ATOM 707 CG2 VAL A 129 -20.003 28.954 10.375 1.00152.60 C -ATOM 708 N GLY A 130 -16.526 27.861 13.566 1.00162.90 N -ATOM 709 CA GLY A 130 -15.206 28.003 14.152 1.00168.99 C -ATOM 710 C GLY A 130 -14.172 28.439 13.132 1.00171.05 C -ATOM 711 O GLY A 130 -14.188 27.987 11.988 1.00171.93 O -ATOM 712 N PHE A 131 -13.269 29.321 13.546 1.00167.63 N -ATOM 713 CA PHE A 131 -12.261 29.852 12.639 1.00166.70 C -ATOM 714 C PHE A 131 -10.873 29.367 13.040 1.00172.41 C -ATOM 715 O PHE A 131 -10.712 28.723 14.076 1.00177.08 O -ATOM 716 CB PHE A 131 -12.313 31.381 12.628 1.00165.82 C -ATOM 717 CG PHE A 131 -11.247 32.034 13.460 1.00172.41 C -ATOM 718 CD1 PHE A 131 -11.116 31.740 14.806 1.00177.55 C -ATOM 719 CD2 PHE A 131 -10.370 32.942 12.889 1.00175.34 C -ATOM 720 CE1 PHE A 131 -10.128 32.338 15.564 1.00184.27 C -ATOM 721 CE2 PHE A 131 -9.386 33.548 13.643 1.00181.03 C -ATOM 722 CZ PHE A 131 -9.265 33.246 14.982 1.00185.85 C -ATOM 723 N TYR A 132 -9.875 29.680 12.220 1.00173.28 N -ATOM 724 CA TYR A 132 -8.501 29.274 12.497 1.00177.05 C -ATOM 725 C TYR A 132 -7.612 30.465 12.835 1.00180.27 C -ATOM 726 O TYR A 132 -7.114 30.577 13.954 1.00184.56 O -ATOM 727 CB TYR A 132 -7.921 28.499 11.315 1.00178.51 C -ATOM 728 CG TYR A 132 -8.641 27.202 11.036 1.00180.79 C -ATOM 729 CD1 TYR A 132 -8.417 26.080 11.822 1.00184.40 C -ATOM 730 CD2 TYR A 132 -9.548 27.099 9.991 1.00179.82 C -ATOM 731 CE1 TYR A 132 -9.076 24.891 11.575 1.00184.87 C -ATOM 732 CE2 TYR A 132 -10.211 25.914 9.734 1.00180.15 C -ATOM 733 CZ TYR A 132 -9.971 24.813 10.530 1.00182.27 C -ATOM 734 OH TYR A 132 -10.628 23.630 10.280 1.00181.72 O -ATOM 735 N GLY A 133 -7.415 31.354 11.865 1.00179.30 N -ATOM 736 CA GLY A 133 -6.574 32.520 12.067 1.00181.64 C -ATOM 737 C GLY A 133 -6.828 33.633 11.068 1.00178.33 C -ATOM 738 O GLY A 133 -7.774 33.573 10.283 1.00171.96 O -ATOM 739 N ALA A 134 -5.975 34.652 11.101 1.00184.67 N -ATOM 740 CA ALA A 134 -6.092 35.793 10.198 1.00184.56 C -ATOM 741 C ALA A 134 -4.715 36.331 9.814 1.00190.42 C -ATOM 742 O ALA A 134 -3.803 36.365 10.639 1.00195.77 O -ATOM 743 CB ALA A 134 -6.929 36.886 10.837 1.00182.11 C -ATOM 744 N PHE A 135 -4.570 36.755 8.561 1.00184.88 N -ATOM 745 CA PHE A 135 -3.286 37.239 8.065 1.00190.19 C -ATOM 746 C PHE A 135 -3.443 38.178 6.873 1.00190.24 C -ATOM 747 O PHE A 135 -4.509 38.258 6.266 1.00183.06 O -ATOM 748 CB PHE A 135 -2.392 36.061 7.678 1.00193.19 C -ATOM 749 CG PHE A 135 -2.978 35.186 6.608 1.00190.00 C -ATOM 750 CD1 PHE A 135 -2.761 35.466 5.271 1.00190.18 C -ATOM 751 CD2 PHE A 135 -3.752 34.089 6.940 1.00187.30 C -ATOM 752 CE1 PHE A 135 -3.301 34.665 4.286 1.00188.43 C -ATOM 753 CE2 PHE A 135 -4.294 33.285 5.959 1.00184.95 C -ATOM 754 CZ PHE A 135 -4.069 33.573 4.631 1.00185.47 C -ATOM 755 N TYR A 136 -2.364 38.878 6.539 1.00206.34 N -ATOM 756 CA TYR A 136 -2.365 39.824 5.431 1.00210.73 C -ATOM 757 C TYR A 136 -1.982 39.119 4.131 1.00216.65 C -ATOM 758 O TYR A 136 -1.756 37.910 4.120 1.00219.27 O -ATOM 759 CB TYR A 136 -1.388 40.961 5.722 1.00214.87 C -ATOM 760 CG TYR A 136 -1.718 42.254 5.019 1.00215.43 C -ATOM 761 CD1 TYR A 136 -2.766 43.053 5.454 1.00213.86 C -ATOM 762 CD2 TYR A 136 -0.981 42.678 3.923 1.00220.31 C -ATOM 763 CE1 TYR A 136 -3.072 44.239 4.816 1.00216.03 C -ATOM 764 CE2 TYR A 136 -1.278 43.863 3.279 1.00222.26 C -ATOM 765 CZ TYR A 136 -2.325 44.639 3.728 1.00220.28 C -ATOM 766 OH TYR A 136 -2.626 45.821 3.089 1.00220.57 O -ATOM 767 N SER A 137 -1.913 39.873 3.038 1.00212.88 N -ATOM 768 CA SER A 137 -1.520 39.310 1.748 1.00215.58 C -ATOM 769 C SER A 137 -1.121 40.389 0.749 1.00219.22 C -ATOM 770 O SER A 137 -1.767 40.558 -0.286 1.00214.75 O -ATOM 771 CB SER A 137 -2.644 38.449 1.165 1.00211.04 C -ATOM 772 OG SER A 137 -2.285 37.943 -0.110 1.00210.53 O -ATOM 773 N ASP A 138 -0.052 41.114 1.068 1.00236.00 N -ATOM 774 CA ASP A 138 0.468 42.172 0.203 1.00242.19 C -ATOM 775 C ASP A 138 -0.482 43.363 0.103 1.00237.72 C -ATOM 776 O ASP A 138 -0.059 44.483 -0.192 1.00237.46 O -ATOM 777 CB ASP A 138 0.790 41.629 -1.193 1.00246.36 C -ATOM 778 CG ASP A 138 1.959 40.662 -1.188 1.00251.63 C -ATOM 779 OD1 ASP A 138 2.276 40.114 -0.112 1.00253.61 O -ATOM 780 OD2 ASP A 138 2.564 40.454 -2.261 1.00253.61 O -ATOM 781 N GLY A 139 -1.764 43.117 0.351 1.00230.27 N -ATOM 782 CA GLY A 139 -2.761 44.167 0.297 1.00225.14 C -ATOM 783 C GLY A 139 -4.168 43.671 0.560 1.00218.81 C -ATOM 784 O GLY A 139 -5.124 44.178 -0.026 1.00218.70 O -ATOM 785 N GLU A 140 -4.304 42.681 1.438 1.00211.59 N -ATOM 786 CA GLU A 140 -5.626 42.176 1.797 1.00207.01 C -ATOM 787 C GLU A 140 -5.614 41.272 3.029 1.00207.01 C -ATOM 788 O GLU A 140 -4.668 40.515 3.249 1.00210.63 O -ATOM 789 CB GLU A 140 -6.264 41.441 0.617 1.00203.94 C -ATOM 790 CG GLU A 140 -5.617 40.111 0.287 1.00204.92 C -ATOM 791 CD GLU A 140 -6.380 39.348 -0.776 1.00203.07 C -ATOM 792 OE1 GLU A 140 -7.281 39.943 -1.404 1.00199.03 O -ATOM 793 OE2 GLU A 140 -6.079 38.155 -0.983 1.00206.11 O -ATOM 794 N ILE A 141 -6.677 41.362 3.825 1.00198.24 N -ATOM 795 CA ILE A 141 -6.835 40.525 5.009 1.00190.88 C -ATOM 796 C ILE A 141 -7.513 39.212 4.643 1.00183.06 C -ATOM 797 O ILE A 141 -8.495 39.198 3.902 1.00175.18 O -ATOM 798 CB ILE A 141 -7.675 41.226 6.097 1.00185.51 C -ATOM 799 CG1 ILE A 141 -7.019 42.542 6.521 1.00188.50 C -ATOM 800 CG2 ILE A 141 -7.861 40.311 7.300 1.00182.96 C -ATOM 801 CD1 ILE A 141 -7.754 43.258 7.634 1.00186.94 C -ATOM 802 N SER A 142 -6.987 38.113 5.171 1.00198.30 N -ATOM 803 CA SER A 142 -7.503 36.788 4.853 1.00195.72 C -ATOM 804 C SER A 142 -7.973 36.049 6.104 1.00191.42 C -ATOM 805 O SER A 142 -7.162 35.646 6.937 1.00197.05 O -ATOM 806 CB SER A 142 -6.434 35.966 4.130 1.00199.23 C -ATOM 807 OG SER A 142 -5.896 36.683 3.032 1.00199.79 O -ATOM 808 N ILE A 143 -9.287 35.878 6.229 1.00163.06 N -ATOM 809 CA ILE A 143 -9.865 35.128 7.341 1.00155.37 C -ATOM 810 C ILE A 143 -10.039 33.654 6.992 1.00156.85 C -ATOM 811 O ILE A 143 -10.648 33.313 5.978 1.00154.26 O -ATOM 812 CB ILE A 143 -11.231 35.700 7.780 1.00140.60 C -ATOM 813 CG1 ILE A 143 -11.036 36.904 8.702 1.00132.53 C -ATOM 814 CG2 ILE A 143 -12.053 34.635 8.491 1.00138.85 C -ATOM 815 CD1 ILE A 143 -12.287 37.304 9.450 1.00123.32 C -ATOM 816 N CYS A 144 -9.506 32.785 7.844 1.00173.65 N -ATOM 817 CA CYS A 144 -9.598 31.347 7.636 1.00175.98 C -ATOM 818 C CYS A 144 -10.587 30.737 8.622 1.00175.69 C -ATOM 819 O CYS A 144 -10.462 30.934 9.830 1.00179.74 O -ATOM 820 CB CYS A 144 -8.224 30.705 7.823 1.00180.79 C -ATOM 821 SG CYS A 144 -6.853 31.725 7.242 1.00183.76 S -ATOM 822 N MET A 145 -11.569 30.000 8.112 1.00157.71 N -ATOM 823 CA MET A 145 -12.545 29.358 8.988 1.00155.97 C -ATOM 824 C MET A 145 -13.022 27.988 8.505 1.00155.16 C -ATOM 825 O MET A 145 -12.647 27.515 7.430 1.00149.58 O -ATOM 826 CB MET A 145 -13.744 30.282 9.259 1.00151.39 C -ATOM 827 CG MET A 145 -14.384 30.894 8.018 1.00147.24 C -ATOM 828 SD MET A 145 -15.956 31.726 8.352 1.00239.43 S -ATOM 829 CE MET A 145 -15.494 32.902 9.626 1.00146.84 C -ATOM 830 N GLU A 146 -13.849 27.362 9.335 1.00172.32 N -ATOM 831 CA GLU A 146 -14.434 26.060 9.055 1.00177.99 C -ATOM 832 C GLU A 146 -15.144 26.045 7.707 1.00182.92 C -ATOM 833 O GLU A 146 -15.725 27.047 7.293 1.00182.02 O -ATOM 834 CB GLU A 146 -15.417 25.704 10.173 1.00173.85 C -ATOM 835 CG GLU A 146 -16.279 24.487 9.917 1.00168.73 C -ATOM 836 CD GLU A 146 -17.258 24.243 11.046 1.00163.96 C -ATOM 837 OE1 GLU A 146 -17.206 24.991 12.045 1.00160.83 O -ATOM 838 OE2 GLU A 146 -18.077 23.308 10.937 1.00164.78 O -ATOM 839 N HIS A 147 -15.093 24.906 7.023 1.00185.90 N -ATOM 840 CA HIS A 147 -15.754 24.771 5.731 1.00188.69 C -ATOM 841 C HIS A 147 -17.080 24.028 5.830 1.00188.14 C -ATOM 842 O HIS A 147 -17.109 22.805 5.972 1.00187.73 O -ATOM 843 CB HIS A 147 -14.851 24.058 4.726 1.00196.70 C -ATOM 844 CG HIS A 147 -15.573 23.592 3.503 1.00201.98 C -ATOM 845 ND1 HIS A 147 -15.703 24.372 2.372 1.00202.86 N -ATOM 846 CD2 HIS A 147 -16.222 22.433 3.236 1.00205.60 C -ATOM 847 CE1 HIS A 147 -16.392 23.708 1.461 1.00204.32 C -ATOM 848 NE2 HIS A 147 -16.719 22.532 1.959 1.00206.27 N -ATOM 849 N MET A 148 -18.176 24.773 5.746 1.00193.27 N -ATOM 850 CA MET A 148 -19.503 24.174 5.729 1.00197.25 C -ATOM 851 C MET A 148 -19.883 23.849 4.287 1.00198.01 C -ATOM 852 O MET A 148 -20.327 24.722 3.540 1.00195.10 O -ATOM 853 CB MET A 148 -20.528 25.121 6.357 1.00196.26 C -ATOM 854 CG MET A 148 -20.090 25.735 7.684 1.00197.37 C -ATOM 855 SD MET A 148 -20.289 24.658 9.121 1.00170.61 S -ATOM 856 CE MET A 148 -22.072 24.536 9.227 1.00199.53 C -ATOM 857 N ASP A 149 -19.700 22.590 3.902 1.00200.05 N -ATOM 858 CA ASP A 149 -19.902 22.162 2.519 1.00198.52 C -ATOM 859 C ASP A 149 -21.316 22.419 1.992 1.00195.41 C -ATOM 860 O ASP A 149 -21.530 22.472 0.781 1.00198.80 O -ATOM 861 CB ASP A 149 -19.541 20.682 2.358 1.00199.04 C -ATOM 862 CG ASP A 149 -20.375 19.777 3.245 1.00198.04 C -ATOM 863 OD1 ASP A 149 -21.161 20.298 4.061 1.00196.25 O -ATOM 864 OD2 ASP A 149 -20.244 18.540 3.127 1.00199.29 O -ATOM 865 N GLY A 150 -22.274 22.580 2.899 1.00183.32 N -ATOM 866 CA GLY A 150 -23.657 22.785 2.507 1.00177.09 C -ATOM 867 C GLY A 150 -23.970 24.209 2.086 1.00174.95 C -ATOM 868 O GLY A 150 -25.039 24.482 1.539 1.00172.86 O -ATOM 869 N GLY A 151 -23.038 25.121 2.342 1.00183.61 N -ATOM 870 CA GLY A 151 -23.215 26.514 1.974 1.00182.07 C -ATOM 871 C GLY A 151 -24.212 27.246 2.854 1.00177.73 C -ATOM 872 O GLY A 151 -24.954 26.626 3.617 1.00179.29 O -ATOM 873 N SER A 152 -24.225 28.572 2.748 1.00159.83 N -ATOM 874 CA SER A 152 -25.149 29.391 3.522 1.00152.37 C -ATOM 875 C SER A 152 -26.577 29.115 3.084 1.00146.84 C -ATOM 876 O SER A 152 -26.822 28.761 1.931 1.00145.23 O -ATOM 877 CB SER A 152 -24.839 30.875 3.340 1.00151.21 C -ATOM 878 OG SER A 152 -25.299 31.336 2.082 1.00149.93 O -ATOM 879 N LEU A 153 -27.516 29.289 4.007 1.00148.40 N -ATOM 880 CA LEU A 153 -28.923 29.031 3.722 1.00150.80 C -ATOM 881 C LEU A 153 -29.409 29.845 2.532 1.00154.26 C -ATOM 882 O LEU A 153 -30.419 29.512 1.914 1.00153.42 O -ATOM 883 CB LEU A 153 -29.786 29.318 4.951 1.00150.13 C -ATOM 884 CG LEU A 153 -29.547 28.396 6.146 1.00150.43 C -ATOM 885 CD1 LEU A 153 -30.522 28.705 7.270 1.00149.46 C -ATOM 886 CD2 LEU A 153 -29.657 26.941 5.721 1.00149.92 C -ATOM 887 N ASP A 154 -28.688 30.915 2.217 1.00169.00 N -ATOM 888 CA ASP A 154 -29.012 31.734 1.059 1.00176.51 C -ATOM 889 C ASP A 154 -28.936 30.891 -0.206 1.00179.10 C -ATOM 890 O ASP A 154 -29.858 30.887 -1.021 1.00179.71 O -ATOM 891 CB ASP A 154 -28.049 32.915 0.954 1.00183.09 C -ATOM 892 CG ASP A 154 -28.356 33.812 -0.227 1.00189.27 C -ATOM 893 OD1 ASP A 154 -29.457 33.682 -0.802 1.00190.61 O -ATOM 894 OD2 ASP A 154 -27.500 34.650 -0.579 1.00192.70 O -ATOM 895 N GLN A 155 -27.829 30.174 -0.360 1.00180.83 N -ATOM 896 CA GLN A 155 -27.633 29.311 -1.514 1.00181.52 C -ATOM 897 C GLN A 155 -28.654 28.184 -1.524 1.00178.30 C -ATOM 898 O GLN A 155 -29.284 27.911 -2.545 1.00181.50 O -ATOM 899 CB GLN A 155 -26.219 28.735 -1.507 1.00184.87 C -ATOM 900 CG GLN A 155 -25.135 29.791 -1.563 1.00188.34 C -ATOM 901 CD GLN A 155 -23.756 29.209 -1.357 1.00194.45 C -ATOM 902 OE1 GLN A 155 -23.608 28.104 -0.837 1.00196.91 O -ATOM 903 NE2 GLN A 155 -22.733 29.953 -1.762 1.00195.89 N -ATOM 904 N VAL A 156 -28.814 27.533 -0.378 1.00153.29 N -ATOM 905 CA VAL A 156 -29.753 26.427 -0.254 1.00151.01 C -ATOM 906 C VAL A 156 -31.173 26.856 -0.616 1.00151.80 C -ATOM 907 O VAL A 156 -31.904 26.115 -1.270 1.00152.84 O -ATOM 908 CB VAL A 156 -29.741 25.834 1.167 1.00149.64 C -ATOM 909 CG1 VAL A 156 -30.748 24.698 1.279 1.00149.44 C -ATOM 910 CG2 VAL A 156 -28.343 25.351 1.525 1.00151.77 C -ATOM 911 N LEU A 157 -31.555 28.059 -0.199 1.00170.79 N -ATOM 912 CA LEU A 157 -32.895 28.569 -0.476 1.00177.73 C -ATOM 913 C LEU A 157 -33.119 28.781 -1.971 1.00179.16 C -ATOM 914 O LEU A 157 -34.258 28.834 -2.437 1.00176.81 O -ATOM 915 CB LEU A 157 -33.146 29.871 0.290 1.00183.06 C -ATOM 916 CG LEU A 157 -34.545 30.484 0.180 1.00186.36 C -ATOM 917 CD1 LEU A 157 -35.620 29.451 0.478 1.00186.96 C -ATOM 918 CD2 LEU A 157 -34.684 31.686 1.104 1.00186.19 C -ATOM 919 N LYS A 158 -32.027 28.900 -2.720 1.00184.68 N -ATOM 920 CA LYS A 158 -32.109 29.077 -4.165 1.00188.56 C -ATOM 921 C LYS A 158 -32.313 27.740 -4.872 1.00192.98 C -ATOM 922 O LYS A 158 -33.037 27.653 -5.865 1.00197.86 O -ATOM 923 CB LYS A 158 -30.850 29.768 -4.695 1.00187.19 C -ATOM 924 CG LYS A 158 -30.817 29.919 -6.207 1.00190.26 C -ATOM 925 CD LYS A 158 -29.657 30.796 -6.655 1.00193.01 C -ATOM 926 CE LYS A 158 -29.831 32.231 -6.181 1.00191.58 C -ATOM 927 NZ LYS A 158 -28.740 33.118 -6.672 1.00190.70 N -ATOM 928 N LYS A 159 -31.672 26.700 -4.349 1.00184.88 N -ATOM 929 CA LYS A 159 -31.749 25.373 -4.945 1.00185.99 C -ATOM 930 C LYS A 159 -32.843 24.537 -4.295 1.00184.49 C -ATOM 931 O LYS A 159 -32.797 23.309 -4.324 1.00185.76 O -ATOM 932 CB LYS A 159 -30.399 24.660 -4.828 1.00191.31 C -ATOM 933 CG LYS A 159 -29.245 25.429 -5.456 1.00196.22 C -ATOM 934 CD LYS A 159 -27.904 24.759 -5.194 1.00199.75 C -ATOM 935 CE LYS A 159 -26.762 25.591 -5.763 1.00201.43 C -ATOM 936 NZ LYS A 159 -25.423 25.020 -5.443 1.00203.32 N -ATOM 937 N ALA A 160 -33.828 25.212 -3.710 1.00184.84 N -ATOM 938 CA ALA A 160 -34.944 24.535 -3.057 1.00188.27 C -ATOM 939 C ALA A 160 -36.238 25.325 -3.225 1.00191.77 C -ATOM 940 O ALA A 160 -37.332 24.798 -3.011 1.00189.05 O -ATOM 941 CB ALA A 160 -34.642 24.312 -1.584 1.00185.34 C -ATOM 942 N GLY A 161 -36.104 26.590 -3.610 1.00205.30 N -ATOM 943 CA GLY A 161 -37.252 27.454 -3.818 1.00205.36 C -ATOM 944 C GLY A 161 -37.867 27.928 -2.517 1.00199.17 C -ATOM 945 O GLY A 161 -37.832 29.116 -2.197 1.00198.31 O -ATOM 946 N ARG A 162 -38.439 26.992 -1.767 1.00194.24 N -ATOM 947 CA ARG A 162 -39.046 27.297 -0.479 1.00192.16 C -ATOM 948 C ARG A 162 -38.627 26.262 0.562 1.00184.94 C -ATOM 949 O ARG A 162 -38.523 25.074 0.259 1.00191.72 O -ATOM 950 CB ARG A 162 -40.572 27.361 -0.606 1.00201.17 C -ATOM 951 CG ARG A 162 -41.164 26.336 -1.565 1.00212.57 C -ATOM 952 CD ARG A 162 -42.652 26.579 -1.796 1.00220.56 C -ATOM 953 NE ARG A 162 -43.185 25.752 -2.877 1.00228.36 N -ATOM 954 CZ ARG A 162 -43.249 26.134 -4.150 1.00233.21 C -ATOM 955 NH1 ARG A 162 -42.814 27.335 -4.508 1.00234.06 N -ATOM 956 NH2 ARG A 162 -43.748 25.316 -5.067 1.00235.92 N -ATOM 957 N ILE A 163 -38.380 26.720 1.786 1.00153.90 N -ATOM 958 CA ILE A 163 -37.879 25.847 2.842 1.00142.62 C -ATOM 959 C ILE A 163 -38.972 25.426 3.817 1.00141.54 C -ATOM 960 O ILE A 163 -39.718 26.266 4.317 1.00144.64 O -ATOM 961 CB ILE A 163 -36.741 26.523 3.620 1.00135.85 C -ATOM 962 CG1 ILE A 163 -35.568 26.813 2.682 1.00134.45 C -ATOM 963 CG2 ILE A 163 -36.303 25.649 4.784 1.00135.23 C -ATOM 964 CD1 ILE A 163 -34.427 27.560 3.330 1.00131.53 C -ATOM 965 N PRO A 164 -39.066 24.114 4.089 1.00143.74 N -ATOM 966 CA PRO A 164 -40.074 23.521 4.977 1.00140.10 C -ATOM 967 C PRO A 164 -39.993 24.055 6.403 1.00138.24 C -ATOM 968 O PRO A 164 -38.896 24.234 6.933 1.00135.61 O -ATOM 969 CB PRO A 164 -39.719 22.030 4.962 1.00142.46 C -ATOM 970 CG PRO A 164 -38.979 21.827 3.689 1.00145.43 C -ATOM 971 CD PRO A 164 -38.204 23.089 3.477 1.00145.24 C -ATOM 972 N GLU A 165 -41.151 24.294 7.012 1.00141.43 N -ATOM 973 CA GLU A 165 -41.225 24.805 8.376 1.00144.04 C -ATOM 974 C GLU A 165 -40.522 23.877 9.361 1.00154.01 C -ATOM 975 O GLU A 165 -39.764 24.331 10.218 1.00153.53 O -ATOM 976 CB GLU A 165 -42.685 25.004 8.794 1.00141.90 C -ATOM 977 CG GLU A 165 -42.867 25.402 10.253 1.00140.58 C -ATOM 978 CD GLU A 165 -44.328 25.518 10.658 1.00137.44 C -ATOM 979 OE1 GLU A 165 -45.182 25.715 9.768 1.00140.46 O -ATOM 980 OE2 GLU A 165 -44.621 25.414 11.868 1.00130.17 O -ATOM 981 N GLN A 166 -40.779 22.579 9.232 1.00180.63 N -ATOM 982 CA GLN A 166 -40.179 21.577 10.109 1.00189.74 C -ATOM 983 C GLN A 166 -38.687 21.835 10.287 1.00184.23 C -ATOM 984 O GLN A 166 -38.142 21.669 11.379 1.00185.29 O -ATOM 985 CB GLN A 166 -40.392 20.174 9.540 1.00202.66 C -ATOM 986 CG GLN A 166 -41.827 19.869 9.139 1.00213.06 C -ATOM 987 CD GLN A 166 -41.947 18.582 8.345 1.00222.58 C -ATOM 988 OE1 GLN A 166 -40.972 17.848 8.179 1.00224.56 O -ATOM 989 NE2 GLN A 166 -43.147 18.303 7.846 1.00226.76 N -ATOM 990 N ILE A 167 -38.038 22.248 9.203 1.00165.55 N -ATOM 991 CA ILE A 167 -36.606 22.515 9.209 1.00161.11 C -ATOM 992 C ILE A 167 -36.273 23.867 9.828 1.00156.33 C -ATOM 993 O ILE A 167 -35.386 23.965 10.676 1.00159.81 O -ATOM 994 CB ILE A 167 -36.025 22.465 7.790 1.00162.17 C -ATOM 995 CG1 ILE A 167 -36.089 21.039 7.246 1.00168.00 C -ATOM 996 CG2 ILE A 167 -34.594 22.976 7.783 1.00160.56 C -ATOM 997 CD1 ILE A 167 -35.446 20.877 5.891 1.00171.72 C -ATOM 998 N LEU A 168 -36.983 24.907 9.396 1.00137.75 N -ATOM 999 CA LEU A 168 -36.768 26.255 9.913 1.00127.78 C -ATOM 1000 C LEU A 168 -36.763 26.267 11.434 1.00130.66 C -ATOM 1001 O LEU A 168 -36.183 27.159 12.052 1.00129.80 O -ATOM 1002 CB LEU A 168 -37.844 27.207 9.396 1.00121.58 C -ATOM 1003 CG LEU A 168 -37.861 27.396 7.883 1.00122.01 C -ATOM 1004 CD1 LEU A 168 -38.921 28.406 7.481 1.00120.08 C -ATOM 1005 CD2 LEU A 168 -36.489 27.834 7.410 1.00123.98 C -ATOM 1006 N GLY A 169 -37.419 25.274 12.030 1.00140.76 N -ATOM 1007 CA GLY A 169 -37.439 25.122 13.472 1.00140.94 C -ATOM 1008 C GLY A 169 -36.051 24.854 14.014 1.00140.11 C -ATOM 1009 O GLY A 169 -35.556 25.585 14.869 1.00139.45 O -ATOM 1010 N LYS A 170 -35.421 23.798 13.512 1.00148.25 N -ATOM 1011 CA LYS A 170 -34.043 23.495 13.871 1.00153.38 C -ATOM 1012 C LYS A 170 -33.173 24.722 13.622 1.00149.69 C -ATOM 1013 O LYS A 170 -32.382 25.122 14.475 1.00153.57 O -ATOM 1014 CB LYS A 170 -33.526 22.310 13.053 1.00157.35 C -ATOM 1015 CG LYS A 170 -34.403 21.070 13.127 1.00158.81 C -ATOM 1016 CD LYS A 170 -34.523 20.562 14.553 1.00161.57 C -ATOM 1017 CE LYS A 170 -35.345 19.286 14.611 1.00165.21 C -ATOM 1018 NZ LYS A 170 -35.438 18.747 15.994 1.00168.31 N -ATOM 1019 N VAL A 171 -33.334 25.316 12.444 1.00134.60 N -ATOM 1020 CA VAL A 171 -32.620 26.534 12.083 1.00130.43 C -ATOM 1021 C VAL A 171 -32.824 27.627 13.127 1.00128.57 C -ATOM 1022 O VAL A 171 -31.859 28.160 13.673 1.00130.97 O -ATOM 1023 CB VAL A 171 -33.081 27.057 10.713 1.00130.22 C -ATOM 1024 CG1 VAL A 171 -32.375 28.356 10.375 1.00130.72 C -ATOM 1025 CG2 VAL A 171 -32.833 26.010 9.637 1.00130.37 C -ATOM 1026 N SER A 172 -34.085 27.957 13.397 1.00120.71 N -ATOM 1027 CA SER A 172 -34.431 28.957 14.402 1.00122.45 C -ATOM 1028 C SER A 172 -33.737 28.665 15.726 1.00125.57 C -ATOM 1029 O SER A 172 -33.123 29.544 16.329 1.00129.59 O -ATOM 1030 CB SER A 172 -35.945 28.999 14.613 1.00124.28 C -ATOM 1031 OG SER A 172 -36.612 29.440 13.445 1.00123.74 O -ATOM 1032 N ILE A 173 -33.843 27.422 16.176 1.00131.21 N -ATOM 1033 CA ILE A 173 -33.188 27.001 17.404 1.00133.80 C -ATOM 1034 C ILE A 173 -31.697 27.304 17.350 1.00130.79 C -ATOM 1035 O ILE A 173 -31.184 28.094 18.143 1.00131.38 O -ATOM 1036 CB ILE A 173 -33.395 25.500 17.660 1.00139.11 C -ATOM 1037 CG1 ILE A 173 -34.880 25.207 17.882 1.00135.73 C -ATOM 1038 CG2 ILE A 173 -32.575 25.045 18.857 1.00146.52 C -ATOM 1039 CD1 ILE A 173 -35.179 23.757 18.167 1.00135.64 C -ATOM 1040 N ALA A 174 -31.006 26.674 16.406 1.00126.51 N -ATOM 1041 CA ALA A 174 -29.572 26.872 16.249 1.00129.80 C -ATOM 1042 C ALA A 174 -29.217 28.354 16.267 1.00127.43 C -ATOM 1043 O ALA A 174 -28.296 28.773 16.968 1.00129.75 O -ATOM 1044 CB ALA A 174 -29.086 26.224 14.961 1.00130.99 C -ATOM 1045 N VAL A 175 -29.959 29.143 15.498 1.00116.42 N -ATOM 1046 CA VAL A 175 -29.719 30.578 15.412 1.00111.64 C -ATOM 1047 C VAL A 175 -29.824 31.241 16.779 1.00115.62 C -ATOM 1048 O VAL A 175 -28.924 31.969 17.198 1.00113.93 O -ATOM 1049 CB VAL A 175 -30.703 31.253 14.441 1.00103.35 C -ATOM 1050 CG1 VAL A 175 -30.688 32.758 14.634 1.00102.16 C -ATOM 1051 CG2 VAL A 175 -30.361 30.886 13.007 1.00 99.07 C -ATOM 1052 N ILE A 176 -30.926 30.976 17.471 1.00140.43 N -ATOM 1053 CA ILE A 176 -31.167 31.547 18.789 1.00147.97 C -ATOM 1054 C ILE A 176 -30.066 31.177 19.777 1.00147.65 C -ATOM 1055 O ILE A 176 -29.551 32.035 20.491 1.00150.84 O -ATOM 1056 CB ILE A 176 -32.518 31.090 19.352 1.00154.61 C -ATOM 1057 CG1 ILE A 176 -33.650 31.550 18.436 1.00153.22 C -ATOM 1058 CG2 ILE A 176 -32.716 31.628 20.758 1.00159.39 C -ATOM 1059 CD1 ILE A 176 -34.987 30.942 18.773 1.00155.72 C -ATOM 1060 N LYS A 177 -29.710 29.899 19.816 1.00135.60 N -ATOM 1061 CA LYS A 177 -28.640 29.441 20.691 1.00138.48 C -ATOM 1062 C LYS A 177 -27.320 30.101 20.313 1.00136.35 C -ATOM 1063 O LYS A 177 -26.533 30.479 21.182 1.00138.45 O -ATOM 1064 CB LYS A 177 -28.501 27.922 20.623 1.00143.37 C -ATOM 1065 CG LYS A 177 -29.676 27.161 21.209 1.00148.70 C -ATOM 1066 CD LYS A 177 -29.378 25.672 21.275 1.00155.41 C -ATOM 1067 CE LYS A 177 -30.443 24.922 22.055 1.00159.53 C -ATOM 1068 NZ LYS A 177 -30.101 23.480 22.197 1.00163.05 N -ATOM 1069 N GLY A 178 -27.082 30.228 19.011 1.00128.45 N -ATOM 1070 CA GLY A 178 -25.878 30.866 18.514 1.00122.21 C -ATOM 1071 C GLY A 178 -25.770 32.283 19.036 1.00116.68 C -ATOM 1072 O GLY A 178 -24.835 32.617 19.761 1.00120.78 O -ATOM 1073 N LEU A 179 -26.744 33.110 18.669 1.00101.94 N -ATOM 1074 CA LEU A 179 -26.809 34.493 19.128 1.00103.09 C -ATOM 1075 C LEU A 179 -26.774 34.578 20.649 1.00110.51 C -ATOM 1076 O LEU A 179 -26.172 35.490 21.217 1.00114.36 O -ATOM 1077 CB LEU A 179 -28.080 35.162 18.610 1.00 98.61 C -ATOM 1078 CG LEU A 179 -28.270 35.142 17.095 1.00 96.66 C -ATOM 1079 CD1 LEU A 179 -29.626 35.716 16.725 1.00 94.60 C -ATOM 1080 CD2 LEU A 179 -27.149 35.906 16.405 1.00 97.97 C -ATOM 1081 N THR A 180 -27.434 33.631 21.306 1.00125.63 N -ATOM 1082 CA THR A 180 -27.409 33.566 22.759 1.00130.05 C -ATOM 1083 C THR A 180 -25.978 33.365 23.237 1.00130.87 C -ATOM 1084 O THR A 180 -25.504 34.079 24.121 1.00134.22 O -ATOM 1085 CB THR A 180 -28.282 32.421 23.294 1.00133.34 C -ATOM 1086 OG1 THR A 180 -29.664 32.726 23.070 1.00130.67 O -ATOM 1087 CG2 THR A 180 -28.049 32.230 24.784 1.00137.28 C -ATOM 1088 N TYR A 181 -25.291 32.395 22.640 1.00118.13 N -ATOM 1089 CA TYR A 181 -23.913 32.100 23.012 1.00117.55 C -ATOM 1090 C TYR A 181 -23.021 33.331 22.917 1.00119.65 C -ATOM 1091 O TYR A 181 -22.290 33.649 23.854 1.00124.01 O -ATOM 1092 CB TYR A 181 -23.330 30.979 22.152 1.00114.75 C -ATOM 1093 CG TYR A 181 -21.828 30.888 22.275 1.00120.15 C -ATOM 1094 CD1 TYR A 181 -21.235 30.327 23.398 1.00125.42 C -ATOM 1095 CD2 TYR A 181 -21.002 31.392 21.283 1.00121.51 C -ATOM 1096 CE1 TYR A 181 -19.860 30.254 23.519 1.00128.41 C -ATOM 1097 CE2 TYR A 181 -19.624 31.323 21.396 1.00124.67 C -ATOM 1098 CZ TYR A 181 -19.060 30.754 22.515 1.00127.04 C -ATOM 1099 OH TYR A 181 -17.691 30.688 22.625 1.00131.08 O -ATOM 1100 N LEU A 182 -23.076 34.013 21.777 1.00127.04 N -ATOM 1101 CA LEU A 182 -22.296 35.229 21.581 1.00132.14 C -ATOM 1102 C LEU A 182 -22.496 36.217 22.724 1.00138.61 C -ATOM 1103 O LEU A 182 -21.556 36.546 23.447 1.00144.65 O -ATOM 1104 CB LEU A 182 -22.661 35.907 20.258 1.00131.39 C -ATOM 1105 CG LEU A 182 -21.980 35.421 18.980 1.00131.90 C -ATOM 1106 CD1 LEU A 182 -22.594 34.117 18.524 1.00129.77 C -ATOM 1107 CD2 LEU A 182 -22.100 36.475 17.890 1.00130.79 C -ATOM 1108 N ARG A 183 -23.729 36.686 22.883 1.00131.25 N -ATOM 1109 CA ARG A 183 -24.028 37.724 23.859 1.00135.48 C -ATOM 1110 C ARG A 183 -23.595 37.333 25.268 1.00138.00 C -ATOM 1111 O ARG A 183 -22.993 38.129 25.985 1.00138.95 O -ATOM 1112 CB ARG A 183 -25.519 38.059 23.841 1.00139.23 C -ATOM 1113 CG ARG A 183 -25.849 39.418 24.430 1.00148.25 C -ATOM 1114 CD ARG A 183 -27.342 39.587 24.604 1.00154.28 C -ATOM 1115 NE ARG A 183 -27.872 38.664 25.602 1.00163.91 N -ATOM 1116 CZ ARG A 183 -29.157 38.574 25.928 1.00169.22 C -ATOM 1117 NH1 ARG A 183 -30.051 39.352 25.331 1.00169.54 N -ATOM 1118 NH2 ARG A 183 -29.549 37.705 26.850 1.00170.41 N -ATOM 1119 N GLU A 184 -23.898 36.101 25.659 1.00147.22 N -ATOM 1120 CA GLU A 184 -23.625 35.651 27.017 1.00156.09 C -ATOM 1121 C GLU A 184 -22.137 35.475 27.293 1.00155.30 C -ATOM 1122 O GLU A 184 -21.657 35.801 28.378 1.00159.89 O -ATOM 1123 CB GLU A 184 -24.364 34.341 27.305 1.00166.54 C -ATOM 1124 CG GLU A 184 -25.871 34.425 27.129 1.00174.32 C -ATOM 1125 CD GLU A 184 -26.515 35.452 28.044 1.00183.20 C -ATOM 1126 OE1 GLU A 184 -25.874 35.850 29.040 1.00190.95 O -ATOM 1127 OE2 GLU A 184 -27.665 35.859 27.770 1.00180.43 O -ATOM 1128 N LYS A 185 -21.409 34.963 26.308 1.00143.07 N -ATOM 1129 CA LYS A 185 -20.029 34.549 26.532 1.00148.02 C -ATOM 1130 C LYS A 185 -18.987 35.512 25.965 1.00146.78 C -ATOM 1131 O LYS A 185 -17.793 35.362 26.225 1.00147.72 O -ATOM 1132 CB LYS A 185 -19.812 33.135 25.983 1.00152.53 C -ATOM 1133 CG LYS A 185 -20.784 32.105 26.550 1.00158.45 C -ATOM 1134 CD LYS A 185 -20.866 32.204 28.070 1.00166.57 C -ATOM 1135 CE LYS A 185 -21.876 31.220 28.651 1.00167.21 C -ATOM 1136 NZ LYS A 185 -21.396 29.811 28.593 1.00168.24 N -ATOM 1137 N HIS A 186 -19.435 36.504 25.203 1.00153.99 N -ATOM 1138 CA HIS A 186 -18.514 37.457 24.592 1.00157.68 C -ATOM 1139 C HIS A 186 -19.081 38.874 24.531 1.00155.62 C -ATOM 1140 O HIS A 186 -18.425 39.787 24.033 1.00156.49 O -ATOM 1141 CB HIS A 186 -18.120 37.000 23.185 1.00157.63 C -ATOM 1142 CG HIS A 186 -17.410 35.681 23.150 1.00159.81 C -ATOM 1143 ND1 HIS A 186 -16.040 35.573 23.228 1.00163.72 N -ATOM 1144 CD2 HIS A 186 -17.883 34.417 23.037 1.00159.04 C -ATOM 1145 CE1 HIS A 186 -15.697 34.299 23.168 1.00166.59 C -ATOM 1146 NE2 HIS A 186 -16.798 33.576 23.051 1.00163.14 N -ATOM 1147 N LYS A 187 -20.299 39.052 25.034 1.00145.82 N -ATOM 1148 CA LYS A 187 -20.959 40.356 25.022 1.00146.29 C -ATOM 1149 C LYS A 187 -21.159 40.849 23.588 1.00145.77 C -ATOM 1150 O LYS A 187 -21.657 41.950 23.357 1.00143.03 O -ATOM 1151 CB LYS A 187 -20.152 41.386 25.823 1.00148.80 C -ATOM 1152 CG LYS A 187 -19.416 40.827 27.040 1.00153.20 C -ATOM 1153 CD LYS A 187 -20.362 40.244 28.083 1.00151.70 C -ATOM 1154 CE LYS A 187 -19.582 39.610 29.230 1.00153.77 C -ATOM 1155 NZ LYS A 187 -20.451 38.832 30.157 1.00153.05 N -ATOM 1156 N ILE A 188 -20.771 40.016 22.630 1.00162.85 N -ATOM 1157 CA ILE A 188 -20.814 40.383 21.222 1.00162.91 C -ATOM 1158 C ILE A 188 -22.142 40.005 20.586 1.00159.51 C -ATOM 1159 O ILE A 188 -22.660 38.913 20.813 1.00161.60 O -ATOM 1160 CB ILE A 188 -19.685 39.687 20.442 1.00165.66 C -ATOM 1161 CG1 ILE A 188 -18.325 40.078 21.021 1.00171.53 C -ATOM 1162 CG2 ILE A 188 -19.766 40.025 18.960 1.00163.88 C -ATOM 1163 CD1 ILE A 188 -17.163 39.326 20.417 1.00173.40 C -ATOM 1164 N MET A 189 -22.694 40.914 19.792 1.00143.11 N -ATOM 1165 CA MET A 189 -23.879 40.601 19.008 1.00138.00 C -ATOM 1166 C MET A 189 -23.538 40.540 17.525 1.00134.17 C -ATOM 1167 O MET A 189 -22.628 41.222 17.055 1.00132.69 O -ATOM 1168 CB MET A 189 -24.997 41.609 19.264 1.00136.53 C -ATOM 1169 CG MET A 189 -24.592 43.051 19.063 1.00137.78 C -ATOM 1170 SD MET A 189 -26.007 44.148 19.230 1.00149.14 S -ATOM 1171 CE MET A 189 -26.967 43.667 17.796 1.00204.65 C -ATOM 1172 N HIS A 190 -24.284 39.715 16.801 1.00124.50 N -ATOM 1173 CA HIS A 190 -24.018 39.439 15.398 1.00119.65 C -ATOM 1174 C HIS A 190 -23.920 40.703 14.546 1.00124.92 C -ATOM 1175 O HIS A 190 -22.994 40.851 13.751 1.00122.60 O -ATOM 1176 CB HIS A 190 -25.104 38.524 14.845 1.00113.15 C -ATOM 1177 CG HIS A 190 -24.625 37.618 13.763 1.00114.19 C -ATOM 1178 ND1 HIS A 190 -24.392 38.055 12.476 1.00114.46 N -ATOM 1179 CD2 HIS A 190 -24.326 36.298 13.773 1.00117.66 C -ATOM 1180 CE1 HIS A 190 -23.974 37.042 11.741 1.00117.21 C -ATOM 1181 NE2 HIS A 190 -23.924 35.963 12.503 1.00117.91 N -ATOM 1182 N ARG A 191 -24.888 41.600 14.706 1.00153.97 N -ATOM 1183 CA ARG A 191 -24.895 42.883 14.001 1.00161.15 C -ATOM 1184 C ARG A 191 -25.261 42.757 12.520 1.00156.18 C -ATOM 1185 O ARG A 191 -25.702 43.725 11.900 1.00154.29 O -ATOM 1186 CB ARG A 191 -23.551 43.600 14.164 1.00169.46 C -ATOM 1187 CG ARG A 191 -23.153 43.833 15.613 1.00179.09 C -ATOM 1188 CD ARG A 191 -21.707 44.287 15.737 1.00186.59 C -ATOM 1189 NE ARG A 191 -21.217 44.189 17.110 1.00191.71 N -ATOM 1190 CZ ARG A 191 -21.252 45.184 17.992 1.00194.34 C -ATOM 1191 NH1 ARG A 191 -21.756 46.362 17.650 1.00192.77 N -ATOM 1192 NH2 ARG A 191 -20.782 45.000 19.218 1.00197.74 N -ATOM 1193 N ASP A 192 -25.080 41.566 11.958 1.00137.56 N -ATOM 1194 CA ASP A 192 -25.390 41.332 10.552 1.00135.10 C -ATOM 1195 C ASP A 192 -25.927 39.923 10.337 1.00130.49 C -ATOM 1196 O ASP A 192 -25.169 38.993 10.067 1.00126.79 O -ATOM 1197 CB ASP A 192 -24.150 41.568 9.686 1.00141.11 C -ATOM 1198 CG ASP A 192 -24.423 41.371 8.206 1.00143.12 C -ATOM 1199 OD1 ASP A 192 -24.637 40.215 7.788 1.00142.75 O -ATOM 1200 OD2 ASP A 192 -24.427 42.374 7.461 1.00143.63 O -ATOM 1201 N VAL A 193 -27.243 39.775 10.453 1.00137.75 N -ATOM 1202 CA VAL A 193 -27.885 38.473 10.321 1.00136.78 C -ATOM 1203 C VAL A 193 -28.601 38.327 8.982 1.00142.13 C -ATOM 1204 O VAL A 193 -29.610 38.985 8.727 1.00144.53 O -ATOM 1205 CB VAL A 193 -28.887 38.223 11.461 1.00130.67 C -ATOM 1206 CG1 VAL A 193 -29.661 36.944 11.212 1.00127.42 C -ATOM 1207 CG2 VAL A 193 -28.165 38.165 12.796 1.00132.31 C -ATOM 1208 N LYS A 194 -28.065 37.461 8.130 1.00146.33 N -ATOM 1209 CA LYS A 194 -28.646 37.191 6.823 1.00144.15 C -ATOM 1210 C LYS A 194 -28.689 35.689 6.604 1.00143.08 C -ATOM 1211 O LYS A 194 -27.927 34.949 7.225 1.00146.87 O -ATOM 1212 CB LYS A 194 -27.799 37.825 5.718 1.00144.53 C -ATOM 1213 CG LYS A 194 -27.514 39.304 5.896 1.00145.23 C -ATOM 1214 CD LYS A 194 -26.471 39.777 4.894 1.00145.75 C -ATOM 1215 CE LYS A 194 -26.136 41.247 5.098 1.00149.86 C -ATOM 1216 NZ LYS A 194 -25.038 41.706 4.202 1.00152.26 N -ATOM 1217 N PRO A 195 -29.578 35.229 5.714 1.00133.62 N -ATOM 1218 CA PRO A 195 -29.596 33.814 5.331 1.00132.73 C -ATOM 1219 C PRO A 195 -28.258 33.415 4.719 1.00138.43 C -ATOM 1220 O PRO A 195 -27.883 32.242 4.743 1.00144.74 O -ATOM 1221 CB PRO A 195 -30.696 33.754 4.269 1.00129.94 C -ATOM 1222 CG PRO A 195 -31.561 34.939 4.542 1.00130.12 C -ATOM 1223 CD PRO A 195 -30.637 36.003 5.046 1.00131.06 C -ATOM 1224 N SER A 196 -27.547 34.401 4.179 1.00133.47 N -ATOM 1225 CA SER A 196 -26.251 34.183 3.550 1.00126.45 C -ATOM 1226 C SER A 196 -25.149 34.022 4.586 1.00120.77 C -ATOM 1227 O SER A 196 -23.983 33.851 4.241 1.00119.66 O -ATOM 1228 CB SER A 196 -25.917 35.355 2.629 1.00126.55 C -ATOM 1229 OG SER A 196 -26.093 36.591 3.303 1.00124.40 O -ATOM 1230 N ASN A 197 -25.527 34.086 5.858 1.00119.84 N -ATOM 1231 CA ASN A 197 -24.566 34.006 6.947 1.00120.85 C -ATOM 1232 C ASN A 197 -24.855 32.849 7.887 1.00118.73 C -ATOM 1233 O ASN A 197 -24.213 32.706 8.926 1.00120.46 O -ATOM 1234 CB ASN A 197 -24.535 35.317 7.730 1.00124.36 C -ATOM 1235 CG ASN A 197 -23.832 36.425 6.976 1.00132.61 C -ATOM 1236 OD1 ASN A 197 -23.108 36.174 6.010 1.00134.58 O -ATOM 1237 ND2 ASN A 197 -24.036 37.660 7.415 1.00135.48 N -ATOM 1238 N ILE A 198 -25.834 32.029 7.525 1.00113.59 N -ATOM 1239 CA ILE A 198 -26.144 30.844 8.309 1.00117.24 C -ATOM 1240 C ILE A 198 -25.648 29.609 7.580 1.00126.27 C -ATOM 1241 O ILE A 198 -26.341 29.051 6.729 1.00126.28 O -ATOM 1242 CB ILE A 198 -27.646 30.699 8.569 1.00112.66 C -ATOM 1243 CG1 ILE A 198 -28.209 31.991 9.158 1.00105.25 C -ATOM 1244 CG2 ILE A 198 -27.905 29.525 9.501 1.00114.92 C -ATOM 1245 CD1 ILE A 198 -29.619 31.854 9.672 1.00100.42 C -ATOM 1246 N LEU A 199 -24.438 29.188 7.916 1.00140.46 N -ATOM 1247 CA LEU A 199 -23.816 28.072 7.229 1.00144.68 C -ATOM 1248 C LEU A 199 -24.363 26.746 7.737 1.00149.66 C -ATOM 1249 O LEU A 199 -24.668 26.598 8.921 1.00149.23 O -ATOM 1250 CB LEU A 199 -22.300 28.129 7.395 1.00144.76 C -ATOM 1251 CG LEU A 199 -21.665 29.496 7.133 1.00142.78 C -ATOM 1252 CD1 LEU A 199 -20.162 29.352 7.025 1.00146.43 C -ATOM 1253 CD2 LEU A 199 -22.232 30.136 5.874 1.00139.94 C -ATOM 1254 N VAL A 200 -24.496 25.790 6.826 1.00158.86 N -ATOM 1255 CA VAL A 200 -25.000 24.470 7.169 1.00165.70 C -ATOM 1256 C VAL A 200 -24.269 23.393 6.377 1.00170.10 C -ATOM 1257 O VAL A 200 -24.311 23.380 5.149 1.00168.49 O -ATOM 1258 CB VAL A 200 -26.513 24.365 6.907 1.00166.71 C -ATOM 1259 CG1 VAL A 200 -26.959 22.914 6.935 1.00170.78 C -ATOM 1260 CG2 VAL A 200 -27.286 25.186 7.929 1.00166.23 C -ATOM 1261 N ASN A 201 -23.593 22.496 7.088 1.00171.38 N -ATOM 1262 CA ASN A 201 -22.859 21.408 6.452 1.00174.32 C -ATOM 1263 C ASN A 201 -23.672 20.117 6.388 1.00176.67 C -ATOM 1264 O ASN A 201 -24.810 20.063 6.856 1.00173.41 O -ATOM 1265 CB ASN A 201 -21.529 21.164 7.170 1.00177.77 C -ATOM 1266 CG ASN A 201 -21.714 20.686 8.598 1.00180.12 C -ATOM 1267 OD1 ASN A 201 -22.811 20.295 8.998 1.00178.07 O -ATOM 1268 ND2 ASN A 201 -20.637 20.710 9.375 1.00183.61 N -ATOM 1269 N SER A 202 -23.072 19.078 5.817 1.00176.11 N -ATOM 1270 CA SER A 202 -23.753 17.805 5.607 1.00176.91 C -ATOM 1271 C SER A 202 -24.035 17.064 6.910 1.00183.74 C -ATOM 1272 O SER A 202 -24.827 16.124 6.936 1.00185.82 O -ATOM 1273 CB SER A 202 -22.937 16.917 4.668 1.00175.26 C -ATOM 1274 OG SER A 202 -21.590 16.836 5.099 1.00175.90 O -ATOM 1275 N ARG A 203 -23.383 17.490 7.988 1.00194.55 N -ATOM 1276 CA ARG A 203 -23.598 16.889 9.300 1.00198.75 C -ATOM 1277 C ARG A 203 -24.975 17.242 9.845 1.00194.20 C -ATOM 1278 O ARG A 203 -25.330 16.854 10.957 1.00193.99 O -ATOM 1279 CB ARG A 203 -22.532 17.360 10.291 1.00202.17 C -ATOM 1280 CG ARG A 203 -21.190 16.665 10.167 1.00207.55 C -ATOM 1281 CD ARG A 203 -20.234 17.164 11.237 1.00211.40 C -ATOM 1282 NE ARG A 203 -18.971 16.433 11.237 1.00219.19 N -ATOM 1283 CZ ARG A 203 -17.973 16.670 12.082 1.00224.04 C -ATOM 1284 NH1 ARG A 203 -18.088 17.622 12.998 1.00222.96 N -ATOM 1285 NH2 ARG A 203 -16.858 15.955 12.011 1.00229.47 N -ATOM 1286 N GLY A 204 -25.748 17.982 9.060 1.00187.63 N -ATOM 1287 CA GLY A 204 -27.015 18.496 9.536 1.00184.92 C -ATOM 1288 C GLY A 204 -26.757 19.580 10.561 1.00185.12 C -ATOM 1289 O GLY A 204 -27.648 19.963 11.318 1.00185.28 O -ATOM 1290 N GLU A 205 -25.520 20.069 10.585 1.00191.98 N -ATOM 1291 CA GLU A 205 -25.128 21.135 11.499 1.00188.94 C -ATOM 1292 C GLU A 205 -25.586 22.495 10.992 1.00177.14 C -ATOM 1293 O GLU A 205 -25.721 22.712 9.789 1.00176.40 O -ATOM 1294 CB GLU A 205 -23.609 21.156 11.700 1.00193.66 C -ATOM 1295 CG GLU A 205 -23.093 20.215 12.777 1.00197.09 C -ATOM 1296 CD GLU A 205 -21.637 20.475 13.126 1.00197.01 C -ATOM 1297 OE1 GLU A 205 -20.877 20.920 12.240 1.00192.16 O -ATOM 1298 OE2 GLU A 205 -21.252 20.233 14.289 1.00201.32 O -ATOM 1299 N ILE A 206 -25.823 23.409 11.923 1.00157.58 N -ATOM 1300 CA ILE A 206 -26.161 24.776 11.576 1.00146.07 C -ATOM 1301 C ILE A 206 -25.302 25.714 12.407 1.00141.33 C -ATOM 1302 O ILE A 206 -25.300 25.639 13.635 1.00143.72 O -ATOM 1303 CB ILE A 206 -27.639 25.071 11.841 1.00144.42 C -ATOM 1304 CG1 ILE A 206 -28.519 24.044 11.127 1.00145.32 C -ATOM 1305 CG2 ILE A 206 -27.985 26.481 11.394 1.00143.09 C -ATOM 1306 CD1 ILE A 206 -29.994 24.219 11.397 1.00147.11 C -ATOM 1307 N LYS A 207 -24.562 26.587 11.734 1.00131.70 N -ATOM 1308 CA LYS A 207 -23.673 27.515 12.417 1.00128.49 C -ATOM 1309 C LYS A 207 -23.783 28.902 11.795 1.00123.90 C -ATOM 1310 O LYS A 207 -24.172 29.039 10.635 1.00122.96 O -ATOM 1311 CB LYS A 207 -22.227 27.009 12.363 1.00129.28 C -ATOM 1312 CG LYS A 207 -22.059 25.563 12.830 1.00126.03 C -ATOM 1313 CD LYS A 207 -20.594 25.162 12.969 1.00123.04 C -ATOM 1314 CE LYS A 207 -20.466 23.786 13.620 1.00122.98 C -ATOM 1315 NZ LYS A 207 -19.064 23.432 13.996 1.00124.43 N -ATOM 1316 N LEU A 208 -23.450 29.928 12.574 1.00117.50 N -ATOM 1317 CA LEU A 208 -23.490 31.302 12.081 1.00114.68 C -ATOM 1318 C LEU A 208 -22.097 31.799 11.710 1.00121.08 C -ATOM 1319 O LEU A 208 -21.092 31.244 12.156 1.00120.59 O -ATOM 1320 CB LEU A 208 -24.114 32.232 13.121 1.00107.74 C -ATOM 1321 CG LEU A 208 -25.559 31.919 13.503 1.00102.01 C -ATOM 1322 CD1 LEU A 208 -26.055 32.872 14.578 1.00102.02 C -ATOM 1323 CD2 LEU A 208 -26.453 31.978 12.278 1.00 98.67 C -ATOM 1324 N CYS A 209 -22.048 32.848 10.893 1.00136.20 N -ATOM 1325 CA CYS A 209 -20.782 33.429 10.458 1.00140.25 C -ATOM 1326 C CYS A 209 -20.937 34.915 10.157 1.00137.63 C -ATOM 1327 O CYS A 209 -22.006 35.490 10.355 1.00131.13 O -ATOM 1328 CB CYS A 209 -20.256 32.704 9.218 1.00140.59 C -ATOM 1329 SG CYS A 209 -21.218 32.998 7.715 1.00195.58 S -ATOM 1330 N ASP A 210 -19.860 35.530 9.679 1.00148.33 N -ATOM 1331 CA ASP A 210 -19.886 36.933 9.281 1.00154.27 C -ATOM 1332 C ASP A 210 -20.406 37.853 10.382 1.00155.05 C -ATOM 1333 O ASP A 210 -20.992 38.899 10.094 1.00158.19 O -ATOM 1334 CB ASP A 210 -20.735 37.121 8.021 1.00156.11 C -ATOM 1335 CG ASP A 210 -20.148 36.427 6.812 1.00157.28 C -ATOM 1336 OD1 ASP A 210 -19.369 35.467 6.991 1.00158.20 O -ATOM 1337 OD2 ASP A 210 -20.470 36.842 5.680 1.00156.59 O -ATOM 1338 N PHE A 211 -20.198 37.468 11.637 1.00137.38 N -ATOM 1339 CA PHE A 211 -20.619 38.311 12.751 1.00137.88 C -ATOM 1340 C PHE A 211 -19.508 39.263 13.185 1.00139.53 C -ATOM 1341 O PHE A 211 -18.366 38.850 13.395 1.00138.45 O -ATOM 1342 CB PHE A 211 -21.114 37.470 13.929 1.00141.56 C -ATOM 1343 CG PHE A 211 -20.114 36.469 14.431 1.00145.56 C -ATOM 1344 CD1 PHE A 211 -19.969 35.241 13.806 1.00145.98 C -ATOM 1345 CD2 PHE A 211 -19.331 36.748 15.538 1.00149.21 C -ATOM 1346 CE1 PHE A 211 -19.057 34.316 14.269 1.00149.52 C -ATOM 1347 CE2 PHE A 211 -18.417 35.827 16.006 1.00152.94 C -ATOM 1348 CZ PHE A 211 -18.279 34.609 15.370 1.00153.19 C -ATOM 1349 N GLY A 212 -19.857 40.540 13.311 1.00154.98 N -ATOM 1350 CA GLY A 212 -18.897 41.582 13.630 1.00158.64 C -ATOM 1351 C GLY A 212 -18.204 41.411 14.968 1.00159.46 C -ATOM 1352 O GLY A 212 -18.834 41.512 16.023 1.00160.70 O -ATOM 1353 N VAL A 213 -16.899 41.160 14.918 1.00146.54 N -ATOM 1354 CA VAL A 213 -16.096 40.990 16.124 1.00143.95 C -ATOM 1355 C VAL A 213 -14.928 41.978 16.164 1.00145.96 C -ATOM 1356 O VAL A 213 -14.400 42.283 17.234 1.00147.74 O -ATOM 1357 CB VAL A 213 -15.553 39.552 16.241 1.00140.40 C -ATOM 1358 CG1 VAL A 213 -14.608 39.253 15.092 1.00139.95 C -ATOM 1359 CG2 VAL A 213 -14.854 39.351 17.576 1.00144.00 C -ATOM 1360 N SER A 214 -14.530 42.479 14.998 1.00147.41 N -ATOM 1361 CA SER A 214 -13.419 43.424 14.920 1.00152.89 C -ATOM 1362 C SER A 214 -13.894 44.867 14.801 1.00151.36 C -ATOM 1363 O SER A 214 -14.304 45.309 13.729 1.00144.29 O -ATOM 1364 CB SER A 214 -12.502 43.089 13.746 1.00156.52 C -ATOM 1365 OG SER A 214 -11.458 44.041 13.646 1.00162.46 O -ATOM 1366 N GLY A 215 -13.822 45.598 15.908 1.00159.93 N -ATOM 1367 CA GLY A 215 -14.266 46.978 15.945 1.00164.45 C -ATOM 1368 C GLY A 215 -13.549 47.873 14.953 1.00171.34 C -ATOM 1369 O GLY A 215 -14.177 48.465 14.077 1.00169.51 O -ATOM 1370 N GLN A 216 -12.230 47.968 15.088 1.00189.15 N -ATOM 1371 CA GLN A 216 -11.436 48.872 14.259 1.00196.90 C -ATOM 1372 C GLN A 216 -11.577 48.555 12.774 1.00191.03 C -ATOM 1373 O GLN A 216 -11.492 49.446 11.928 1.00189.92 O -ATOM 1374 CB GLN A 216 -9.964 48.830 14.680 1.00206.70 C -ATOM 1375 CG GLN A 216 -9.127 49.996 14.171 1.00211.99 C -ATOM 1376 CD GLN A 216 -8.645 49.798 12.748 1.00212.15 C -ATOM 1377 OE1 GLN A 216 -8.789 48.718 12.176 1.00210.46 O -ATOM 1378 NE2 GLN A 216 -8.063 50.842 12.171 1.00213.82 N -ATOM 1379 N LEU A 217 -11.795 47.283 12.462 1.00178.19 N -ATOM 1380 CA LEU A 217 -11.954 46.858 11.077 1.00176.01 C -ATOM 1381 C LEU A 217 -13.181 47.488 10.425 1.00177.88 C -ATOM 1382 O LEU A 217 -13.125 47.933 9.280 1.00177.92 O -ATOM 1383 CB LEU A 217 -12.029 45.333 10.988 1.00170.78 C -ATOM 1384 CG LEU A 217 -12.650 44.738 9.723 1.00162.77 C -ATOM 1385 CD1 LEU A 217 -11.990 43.418 9.368 1.00161.08 C -ATOM 1386 CD2 LEU A 217 -14.155 44.566 9.886 1.00158.31 C -ATOM 1387 N ILE A 218 -14.287 47.522 11.162 1.00184.04 N -ATOM 1388 CA ILE A 218 -15.541 48.055 10.640 1.00181.89 C -ATOM 1389 C ILE A 218 -15.427 49.538 10.281 1.00186.81 C -ATOM 1390 O ILE A 218 -16.274 50.077 9.569 1.00187.39 O -ATOM 1391 CB ILE A 218 -16.699 47.849 11.636 1.00178.66 C -ATOM 1392 CG1 ILE A 218 -16.678 46.423 12.192 1.00172.98 C -ATOM 1393 CG2 ILE A 218 -18.036 48.140 10.971 1.00177.39 C -ATOM 1394 CD1 ILE A 218 -17.722 46.164 13.258 1.00169.18 C -ATOM 1395 N ASP A 219 -14.381 50.194 10.776 1.00189.42 N -ATOM 1396 CA ASP A 219 -14.125 51.590 10.434 1.00190.32 C -ATOM 1397 C ASP A 219 -13.870 51.737 8.937 1.00189.20 C -ATOM 1398 O ASP A 219 -14.544 52.509 8.255 1.00187.51 O -ATOM 1399 CB ASP A 219 -12.932 52.136 11.222 1.00191.98 C -ATOM 1400 CG ASP A 219 -13.262 52.394 12.679 1.00191.00 C -ATOM 1401 OD1 ASP A 219 -14.375 52.029 13.113 1.00190.00 O -ATOM 1402 OD2 ASP A 219 -12.406 52.964 13.389 1.00191.23 O -ATOM 1403 N SER A 220 -12.888 50.992 8.436 1.00182.63 N -ATOM 1404 CA SER A 220 -12.576 50.987 7.012 1.00183.20 C -ATOM 1405 C SER A 220 -13.625 50.180 6.258 1.00181.66 C -ATOM 1406 O SER A 220 -13.829 50.365 5.057 1.00175.98 O -ATOM 1407 CB SER A 220 -11.187 50.390 6.770 1.00183.44 C -ATOM 1408 OG SER A 220 -10.193 51.076 7.511 1.00185.04 O -ATOM 1409 N MET A 221 -14.292 49.287 6.981 1.00200.15 N -ATOM 1410 CA MET A 221 -15.296 48.411 6.389 1.00203.52 C -ATOM 1411 C MET A 221 -16.681 49.046 6.346 1.00204.10 C -ATOM 1412 O MET A 221 -17.644 48.437 5.875 1.00200.84 O -ATOM 1413 CB MET A 221 -15.329 47.066 7.111 1.00204.01 C -ATOM 1414 CG MET A 221 -14.040 46.296 6.942 1.00204.88 C -ATOM 1415 SD MET A 221 -13.344 46.610 5.311 1.00184.75 S -ATOM 1416 CE MET A 221 -14.582 45.837 4.269 1.00106.94 C -ATOM 1417 N ALA A 222 -16.777 50.270 6.848 1.00211.27 N -ATOM 1418 CA ALA A 222 -17.939 51.094 6.576 1.00209.08 C -ATOM 1419 C ALA A 222 -17.759 51.580 5.146 1.00208.98 C -ATOM 1420 O ALA A 222 -16.715 51.336 4.535 1.00213.23 O -ATOM 1421 CB ALA A 222 -18.006 52.260 7.540 1.00208.99 C -ATOM 1422 N ASN A 223 -18.766 52.258 4.607 1.00181.29 N -ATOM 1423 CA ASN A 223 -18.681 52.755 3.241 1.00167.89 C -ATOM 1424 C ASN A 223 -18.586 51.597 2.254 1.00158.97 C -ATOM 1425 O ASN A 223 -17.534 51.371 1.650 1.00153.98 O -ATOM 1426 CB ASN A 223 -17.464 53.669 3.091 1.00160.18 C -ATOM 1427 CG ASN A 223 -17.285 54.599 4.277 1.00152.76 C -ATOM 1428 OD1 ASN A 223 -18.246 54.941 4.966 1.00146.29 O -ATOM 1429 ND2 ASN A 223 -16.050 55.022 4.513 1.00155.10 N -ATOM 1430 N SER A 224 -19.686 50.864 2.096 1.00165.14 N -ATOM 1431 CA SER A 224 -19.688 49.677 1.246 1.00161.30 C -ATOM 1432 C SER A 224 -21.058 49.333 0.659 1.00152.12 C -ATOM 1433 O SER A 224 -22.022 50.082 0.813 1.00145.64 O -ATOM 1434 CB SER A 224 -19.127 48.480 2.015 1.00164.07 C -ATOM 1435 OG SER A 224 -17.807 48.743 2.459 1.00168.17 O -ATOM 1436 N PHE A 225 -21.122 48.182 -0.008 1.00147.96 N -ATOM 1437 CA PHE A 225 -22.306 47.749 -0.750 1.00146.53 C -ATOM 1438 C PHE A 225 -23.607 47.825 0.046 1.00145.37 C -ATOM 1439 O PHE A 225 -23.652 47.449 1.217 1.00144.63 O -ATOM 1440 CB PHE A 225 -22.106 46.323 -1.271 1.00143.44 C -ATOM 1441 N VAL A 226 -24.664 48.303 -0.607 1.00145.56 N -ATOM 1442 CA VAL A 226 -25.979 48.402 0.018 1.00146.64 C -ATOM 1443 C VAL A 226 -26.949 47.374 -0.551 1.00160.65 C -ATOM 1444 O VAL A 226 -27.475 46.533 0.181 1.00166.68 O -ATOM 1445 CB VAL A 226 -26.590 49.799 -0.156 1.00137.24 C -ATOM 1446 CG1 VAL A 226 -28.026 49.804 0.336 1.00132.31 C -ATOM 1447 CG2 VAL A 226 -25.765 50.833 0.590 1.00137.33 C -ATOM 1448 N GLY A 227 -27.194 47.451 -1.855 1.00174.70 N -ATOM 1449 CA GLY A 227 -28.044 46.480 -2.520 1.00176.49 C -ATOM 1450 C GLY A 227 -29.522 46.821 -2.482 1.00173.54 C -ATOM 1451 O GLY A 227 -29.904 47.948 -2.166 1.00173.28 O -ATOM 1452 N THR A 228 -30.355 45.834 -2.795 1.00163.47 N -ATOM 1453 CA THR A 228 -31.790 46.055 -2.935 1.00166.69 C -ATOM 1454 C THR A 228 -32.623 45.294 -1.904 1.00165.71 C -ATOM 1455 O THR A 228 -33.851 45.390 -1.892 1.00165.32 O -ATOM 1456 CB THR A 228 -32.269 45.662 -4.342 1.00170.36 C -ATOM 1457 OG1 THR A 228 -33.699 45.730 -4.399 1.00172.56 O -ATOM 1458 CG2 THR A 228 -31.817 44.249 -4.679 1.00169.17 C -ATOM 1459 N ARG A 229 -31.953 44.535 -1.044 1.00167.88 N -ATOM 1460 CA ARG A 229 -32.634 43.792 0.010 1.00162.02 C -ATOM 1461 C ARG A 229 -32.020 44.119 1.362 1.00156.97 C -ATOM 1462 O ARG A 229 -30.821 43.926 1.568 1.00160.34 O -ATOM 1463 CB ARG A 229 -32.535 42.293 -0.245 1.00160.90 C -ATOM 1464 CG ARG A 229 -33.154 41.838 -1.548 1.00163.77 C -ATOM 1465 CD ARG A 229 -32.576 40.498 -1.937 1.00166.62 C -ATOM 1466 NE ARG A 229 -32.499 39.605 -0.785 1.00167.78 N -ATOM 1467 CZ ARG A 229 -31.610 38.627 -0.657 1.00170.71 C -ATOM 1468 NH1 ARG A 229 -30.711 38.417 -1.609 1.00173.08 N -ATOM 1469 NH2 ARG A 229 -31.615 37.864 0.427 1.00171.04 N -ATOM 1470 N SER A 230 -32.843 44.605 2.284 1.00135.91 N -ATOM 1471 CA SER A 230 -32.342 45.059 3.574 1.00127.04 C -ATOM 1472 C SER A 230 -32.693 44.107 4.712 1.00121.93 C -ATOM 1473 O SER A 230 -33.517 43.205 4.558 1.00121.84 O -ATOM 1474 CB SER A 230 -32.865 46.461 3.887 1.00128.42 C -ATOM 1475 OG SER A 230 -32.125 47.053 4.939 1.00130.79 O -ATOM 1476 N TYR A 231 -32.050 44.321 5.855 1.00118.80 N -ATOM 1477 CA TYR A 231 -32.302 43.536 7.055 1.00108.25 C -ATOM 1478 C TYR A 231 -32.156 44.430 8.280 1.00 97.39 C -ATOM 1479 O TYR A 231 -32.259 43.978 9.418 1.00 92.09 O -ATOM 1480 CB TYR A 231 -31.336 42.354 7.136 1.00112.02 C -ATOM 1481 CG TYR A 231 -31.571 41.297 6.078 1.00117.76 C -ATOM 1482 CD1 TYR A 231 -32.466 40.260 6.295 1.00120.21 C -ATOM 1483 CD2 TYR A 231 -30.895 41.335 4.867 1.00125.44 C -ATOM 1484 CE1 TYR A 231 -32.683 39.289 5.335 1.00124.93 C -ATOM 1485 CE2 TYR A 231 -31.107 40.369 3.899 1.00130.49 C -ATOM 1486 CZ TYR A 231 -32.002 39.347 4.139 1.00129.44 C -ATOM 1487 OH TYR A 231 -32.217 38.381 3.181 1.00128.51 O -ATOM 1488 N MET A 232 -31.902 45.708 8.032 1.00107.89 N -ATOM 1489 CA MET A 232 -31.858 46.696 9.095 1.00114.31 C -ATOM 1490 C MET A 232 -33.187 46.697 9.834 1.00112.75 C -ATOM 1491 O MET A 232 -34.244 46.873 9.227 1.00112.63 O -ATOM 1492 CB MET A 232 -31.602 48.090 8.517 1.00123.30 C -ATOM 1493 CG MET A 232 -30.218 48.293 7.932 1.00126.09 C -ATOM 1494 SD MET A 232 -29.008 48.784 9.171 1.00140.05 S -ATOM 1495 CE MET A 232 -27.491 48.618 8.233 1.00596.26 C -ATOM 1496 N SER A 233 -33.137 46.495 11.144 1.00 97.13 N -ATOM 1497 CA SER A 233 -34.337 46.615 11.954 1.00 96.82 C -ATOM 1498 C SER A 233 -34.831 48.059 11.935 1.00 95.50 C -ATOM 1499 O SER A 233 -34.037 48.999 11.962 1.00 98.27 O -ATOM 1500 CB SER A 233 -34.087 46.129 13.384 1.00 99.96 C -ATOM 1501 OG SER A 233 -32.902 46.688 13.921 1.00104.92 O -ATOM 1502 N PRO A 234 -36.155 48.228 11.879 1.00 96.27 N -ATOM 1503 CA PRO A 234 -36.855 49.511 11.770 1.00106.17 C -ATOM 1504 C PRO A 234 -36.342 50.546 12.757 1.00109.55 C -ATOM 1505 O PRO A 234 -36.366 51.737 12.461 1.00104.51 O -ATOM 1506 CB PRO A 234 -38.296 49.146 12.115 1.00107.58 C -ATOM 1507 CG PRO A 234 -38.419 47.718 11.713 1.00105.51 C -ATOM 1508 CD PRO A 234 -37.088 47.094 11.978 1.00 94.63 C -ATOM 1509 N GLU A 235 -35.891 50.098 13.923 1.00111.40 N -ATOM 1510 CA GLU A 235 -35.390 51.026 14.923 1.00114.76 C -ATOM 1511 C GLU A 235 -34.072 51.636 14.471 1.00115.48 C -ATOM 1512 O GLU A 235 -33.841 52.832 14.652 1.00121.07 O -ATOM 1513 CB GLU A 235 -35.234 50.350 16.287 1.00114.94 C -ATOM 1514 CG GLU A 235 -34.188 49.252 16.345 1.00112.75 C -ATOM 1515 CD GLU A 235 -34.777 47.882 16.113 1.00111.33 C -ATOM 1516 OE1 GLU A 235 -35.955 47.807 15.709 1.00113.40 O -ATOM 1517 OE2 GLU A 235 -34.065 46.881 16.339 1.00108.48 O -ATOM 1518 N ARG A 236 -33.216 50.811 13.873 1.00107.24 N -ATOM 1519 CA ARG A 236 -31.919 51.273 13.392 1.00107.31 C -ATOM 1520 C ARG A 236 -32.071 52.363 12.347 1.00112.61 C -ATOM 1521 O ARG A 236 -31.465 53.431 12.453 1.00116.96 O -ATOM 1522 CB ARG A 236 -31.125 50.119 12.795 1.00105.36 C -ATOM 1523 CG ARG A 236 -30.832 49.005 13.768 1.00114.31 C -ATOM 1524 CD ARG A 236 -29.710 48.132 13.247 1.00119.60 C -ATOM 1525 NE ARG A 236 -28.441 48.851 13.212 1.00123.85 N -ATOM 1526 CZ ARG A 236 -27.307 48.332 12.759 1.00124.25 C -ATOM 1527 NH1 ARG A 236 -27.285 47.089 12.296 1.00119.66 N -ATOM 1528 NH2 ARG A 236 -26.195 49.054 12.767 1.00127.98 N -ATOM 1529 N LEU A 237 -32.877 52.088 11.329 1.00107.99 N -ATOM 1530 CA LEU A 237 -33.065 53.045 10.255 1.00110.68 C -ATOM 1531 C LEU A 237 -33.381 54.414 10.831 1.00108.67 C -ATOM 1532 O LEU A 237 -33.114 55.433 10.207 1.00110.93 O -ATOM 1533 CB LEU A 237 -34.170 52.581 9.311 1.00103.43 C -ATOM 1534 CG LEU A 237 -33.890 51.206 8.696 1.00111.01 C -ATOM 1535 CD1 LEU A 237 -35.006 50.787 7.760 1.00110.90 C -ATOM 1536 CD2 LEU A 237 -32.556 51.204 7.966 1.00108.19 C -ATOM 1537 N GLN A 238 -33.926 54.431 12.042 1.00132.17 N -ATOM 1538 CA GLN A 238 -34.340 55.679 12.671 1.00134.87 C -ATOM 1539 C GLN A 238 -33.283 56.270 13.608 1.00132.03 C -ATOM 1540 O GLN A 238 -33.241 57.482 13.816 1.00135.87 O -ATOM 1541 CB GLN A 238 -35.669 55.481 13.401 1.00135.13 C -ATOM 1542 CG GLN A 238 -36.685 54.707 12.577 1.00129.41 C -ATOM 1543 CD GLN A 238 -38.030 54.588 13.256 1.00126.43 C -ATOM 1544 OE1 GLN A 238 -38.640 55.589 13.631 1.00128.15 O -ATOM 1545 NE2 GLN A 238 -38.507 53.358 13.408 1.00121.01 N -ATOM 1546 N GLY A 239 -32.431 55.419 14.170 1.00119.97 N -ATOM 1547 CA GLY A 239 -31.356 55.897 15.022 1.00124.16 C -ATOM 1548 C GLY A 239 -31.160 55.124 16.312 1.00129.71 C -ATOM 1549 O GLY A 239 -30.050 55.058 16.840 1.00131.64 O -ATOM 1550 N THR A 240 -32.235 54.539 16.827 1.00282.52 N -ATOM 1551 CA THR A 240 -32.158 53.820 18.091 1.00281.77 C -ATOM 1552 C THR A 240 -30.999 52.829 18.077 1.00279.40 C -ATOM 1553 O THR A 240 -30.791 52.116 17.095 1.00278.37 O -ATOM 1554 CB THR A 240 -33.462 53.060 18.397 1.00284.36 C -ATOM 1555 OG1 THR A 240 -33.316 51.683 18.029 1.00283.39 O -ATOM 1556 CG2 THR A 240 -34.633 53.672 17.642 1.00289.46 C -ATOM 1557 N HIS A 241 -30.238 52.804 19.165 1.00285.69 N -ATOM 1558 CA HIS A 241 -29.170 51.828 19.339 1.00286.27 C -ATOM 1559 C HIS A 241 -29.689 50.441 18.980 1.00286.75 C -ATOM 1560 O HIS A 241 -30.803 50.075 19.355 1.00289.05 O -ATOM 1561 CB HIS A 241 -28.705 51.833 20.791 1.00286.95 C -ATOM 1562 CG HIS A 241 -29.814 51.601 21.770 1.00293.39 C -ATOM 1563 ND1 HIS A 241 -30.663 52.604 22.182 1.00298.43 N -ATOM 1564 CD2 HIS A 241 -30.224 50.477 22.403 1.00295.14 C -ATOM 1565 CE1 HIS A 241 -31.545 52.111 23.033 1.00300.72 C -ATOM 1566 NE2 HIS A 241 -31.300 50.821 23.184 1.00299.00 N -ATOM 1567 N TYR A 242 -28.888 49.669 18.254 1.00282.73 N -ATOM 1568 CA TYR A 242 -29.305 48.331 17.845 1.00281.25 C -ATOM 1569 C TYR A 242 -28.983 47.274 18.899 1.00276.07 C -ATOM 1570 O TYR A 242 -27.871 46.753 18.954 1.00277.06 O -ATOM 1571 CB TYR A 242 -28.698 47.951 16.488 1.00282.27 C -ATOM 1572 CG TYR A 242 -27.193 48.072 16.407 1.00279.18 C -ATOM 1573 CD1 TYR A 242 -26.583 49.311 16.262 1.00278.66 C -ATOM 1574 CD2 TYR A 242 -26.382 46.945 16.456 1.00277.53 C -ATOM 1575 CE1 TYR A 242 -25.210 49.426 16.181 1.00277.20 C -ATOM 1576 CE2 TYR A 242 -25.007 47.051 16.376 1.00275.27 C -ATOM 1577 CZ TYR A 242 -24.426 48.293 16.238 1.00275.76 C -ATOM 1578 OH TYR A 242 -23.057 48.404 16.157 1.00275.18 O -ATOM 1579 N SER A 243 -29.968 46.968 19.736 1.00260.39 N -ATOM 1580 CA SER A 243 -29.821 45.939 20.755 1.00255.13 C -ATOM 1581 C SER A 243 -29.689 44.574 20.097 1.00256.59 C -ATOM 1582 O SER A 243 -29.768 44.458 18.875 1.00258.76 O -ATOM 1583 CB SER A 243 -31.035 45.941 21.682 1.00257.72 C -ATOM 1584 OG SER A 243 -32.216 45.621 20.965 1.00261.52 O -ATOM 1585 N VAL A 244 -29.494 43.539 20.906 1.00257.74 N -ATOM 1586 CA VAL A 244 -29.440 42.182 20.383 1.00265.96 C -ATOM 1587 C VAL A 244 -30.784 41.834 19.755 1.00279.54 C -ATOM 1588 O VAL A 244 -30.903 40.861 19.012 1.00281.87 O -ATOM 1589 CB VAL A 244 -29.096 41.155 21.479 1.00265.40 C -ATOM 1590 CG1 VAL A 244 -30.246 41.025 22.467 1.00269.23 C -ATOM 1591 CG2 VAL A 244 -28.765 39.805 20.858 1.00267.18 C -ATOM 1592 N GLN A 245 -31.795 42.645 20.056 1.00170.12 N -ATOM 1593 CA GLN A 245 -33.126 42.457 19.495 1.00172.40 C -ATOM 1594 C GLN A 245 -33.145 42.865 18.026 1.00170.40 C -ATOM 1595 O GLN A 245 -34.030 42.463 17.268 1.00167.24 O -ATOM 1596 CB GLN A 245 -34.164 43.258 20.284 1.00178.43 C -ATOM 1597 CG GLN A 245 -34.118 43.021 21.784 1.00179.99 C -ATOM 1598 CD GLN A 245 -35.368 43.507 22.488 1.00182.68 C -ATOM 1599 OE1 GLN A 245 -36.482 43.285 22.019 1.00179.68 O -ATOM 1600 NE2 GLN A 245 -35.190 44.168 23.625 1.00188.95 N -ATOM 1601 N SER A 246 -32.164 43.671 17.632 1.00151.02 N -ATOM 1602 CA SER A 246 -32.008 44.059 16.237 1.00143.72 C -ATOM 1603 C SER A 246 -31.756 42.819 15.393 1.00132.18 C -ATOM 1604 O SER A 246 -32.374 42.628 14.350 1.00131.40 O -ATOM 1605 CB SER A 246 -30.852 45.046 16.081 1.00149.03 C -ATOM 1606 OG SER A 246 -30.674 45.413 14.725 1.00149.96 O -ATOM 1607 N ASP A 247 -30.844 41.974 15.858 1.00123.17 N -ATOM 1608 CA ASP A 247 -30.532 40.731 15.167 1.00119.61 C -ATOM 1609 C ASP A 247 -31.755 39.824 15.143 1.00115.13 C -ATOM 1610 O ASP A 247 -31.914 39.002 14.243 1.00110.51 O -ATOM 1611 CB ASP A 247 -29.359 40.018 15.845 1.00121.39 C -ATOM 1612 CG ASP A 247 -28.140 40.910 15.998 1.00127.86 C -ATOM 1613 OD1 ASP A 247 -28.103 41.989 15.367 1.00130.71 O -ATOM 1614 OD2 ASP A 247 -27.219 40.531 16.752 1.00128.33 O -ATOM 1615 N ILE A 248 -32.618 39.979 16.142 1.00133.76 N -ATOM 1616 CA ILE A 248 -33.841 39.189 16.222 1.00136.63 C -ATOM 1617 C ILE A 248 -34.771 39.529 15.067 1.00129.37 C -ATOM 1618 O ILE A 248 -35.318 38.641 14.416 1.00123.59 O -ATOM 1619 CB ILE A 248 -34.570 39.411 17.560 1.00145.05 C -ATOM 1620 CG1 ILE A 248 -33.794 38.743 18.697 1.00145.68 C -ATOM 1621 CG2 ILE A 248 -35.990 38.871 17.490 1.00142.09 C -ATOM 1622 CD1 ILE A 248 -34.342 39.039 20.072 1.00148.55 C -ATOM 1623 N TRP A 249 -34.945 40.822 14.820 1.00114.84 N -ATOM 1624 CA TRP A 249 -35.720 41.286 13.680 1.00114.19 C -ATOM 1625 C TRP A 249 -35.168 40.682 12.399 1.00110.35 C -ATOM 1626 O TRP A 249 -35.917 40.150 11.578 1.00105.44 O -ATOM 1627 CB TRP A 249 -35.673 42.808 13.589 1.00123.54 C -ATOM 1628 CG TRP A 249 -36.107 43.330 12.262 1.00128.95 C -ATOM 1629 CD1 TRP A 249 -35.327 43.517 11.158 1.00133.30 C -ATOM 1630 CD2 TRP A 249 -37.426 43.734 11.891 1.00131.76 C -ATOM 1631 NE1 TRP A 249 -36.080 44.013 10.124 1.00134.49 N -ATOM 1632 CE2 TRP A 249 -37.377 44.156 10.550 1.00133.20 C -ATOM 1633 CE3 TRP A 249 -38.651 43.782 12.566 1.00133.36 C -ATOM 1634 CZ2 TRP A 249 -38.497 44.619 9.869 1.00134.41 C -ATOM 1635 CZ3 TRP A 249 -39.764 44.242 11.889 1.00132.44 C -ATOM 1636 CH2 TRP A 249 -39.680 44.654 10.555 1.00132.99 C -ATOM 1637 N SER A 250 -33.852 40.780 12.231 1.00113.30 N -ATOM 1638 CA SER A 250 -33.179 40.166 11.097 1.00105.16 C -ATOM 1639 C SER A 250 -33.596 38.710 11.005 1.00 98.75 C -ATOM 1640 O SER A 250 -34.216 38.302 10.027 1.00 97.98 O -ATOM 1641 CB SER A 250 -31.661 40.272 11.237 1.00105.25 C -ATOM 1642 OG SER A 250 -31.229 41.617 11.125 1.00103.67 O -ATOM 1643 N MET A 251 -33.269 37.932 12.033 1.00100.70 N -ATOM 1644 CA MET A 251 -33.650 36.526 12.059 1.00101.11 C -ATOM 1645 C MET A 251 -35.097 36.374 11.628 1.00 96.24 C -ATOM 1646 O MET A 251 -35.408 35.607 10.722 1.00 96.76 O -ATOM 1647 CB MET A 251 -33.468 35.917 13.451 1.00106.97 C -ATOM 1648 CG MET A 251 -33.752 34.413 13.486 1.00106.41 C -ATOM 1649 SD MET A 251 -33.854 33.683 15.134 1.00165.87 S -ATOM 1650 CE MET A 251 -35.365 34.422 15.744 1.00154.00 C -ATOM 1651 N GLY A 252 -35.982 37.112 12.284 1.00 90.73 N -ATOM 1652 CA GLY A 252 -37.394 37.035 11.970 1.00 94.02 C -ATOM 1653 C GLY A 252 -37.633 37.249 10.492 1.00 97.57 C -ATOM 1654 O GLY A 252 -38.271 36.433 9.824 1.00 96.29 O -ATOM 1655 N LEU A 253 -37.103 38.351 9.979 1.00108.42 N -ATOM 1656 CA LEU A 253 -37.282 38.701 8.580 1.00109.62 C -ATOM 1657 C LEU A 253 -36.727 37.615 7.673 1.00105.93 C -ATOM 1658 O LEU A 253 -37.384 37.190 6.723 1.00101.73 O -ATOM 1659 CB LEU A 253 -36.596 40.029 8.281 1.00115.13 C -ATOM 1660 CG LEU A 253 -36.942 40.605 6.914 1.00116.87 C -ATOM 1661 CD1 LEU A 253 -38.436 40.486 6.674 1.00110.84 C -ATOM 1662 CD2 LEU A 253 -36.485 42.049 6.823 1.00124.51 C -ATOM 1663 N SER A 254 -35.513 37.172 7.978 1.00106.81 N -ATOM 1664 CA SER A 254 -34.860 36.125 7.209 1.00112.85 C -ATOM 1665 C SER A 254 -35.716 34.870 7.189 1.00118.03 C -ATOM 1666 O SER A 254 -35.928 34.278 6.137 1.00125.86 O -ATOM 1667 CB SER A 254 -33.482 35.811 7.791 1.00117.51 C -ATOM 1668 OG SER A 254 -32.566 36.863 7.537 1.00126.64 O -ATOM 1669 N LEU A 255 -36.211 34.474 8.356 1.00121.17 N -ATOM 1670 CA LEU A 255 -37.067 33.299 8.465 1.00119.60 C -ATOM 1671 C LEU A 255 -38.215 33.361 7.466 1.00118.26 C -ATOM 1672 O LEU A 255 -38.462 32.406 6.730 1.00117.76 O -ATOM 1673 CB LEU A 255 -37.609 33.161 9.887 1.00117.44 C -ATOM 1674 CG LEU A 255 -36.635 32.544 10.889 1.00115.66 C -ATOM 1675 CD1 LEU A 255 -37.020 32.892 12.318 1.00115.30 C -ATOM 1676 CD2 LEU A 255 -36.577 31.039 10.688 1.00115.37 C -ATOM 1677 N VAL A 256 -38.911 34.492 7.440 1.00108.68 N -ATOM 1678 CA VAL A 256 -40.023 34.675 6.518 1.00110.04 C -ATOM 1679 C VAL A 256 -39.578 34.412 5.083 1.00115.84 C -ATOM 1680 O VAL A 256 -40.185 33.611 4.370 1.00115.61 O -ATOM 1681 CB VAL A 256 -40.616 36.086 6.626 1.00107.68 C -ATOM 1682 CG1 VAL A 256 -41.798 36.238 5.675 1.00103.46 C -ATOM 1683 CG2 VAL A 256 -41.031 36.369 8.065 1.00107.19 C -ATOM 1684 N GLU A 257 -38.509 35.084 4.669 1.00126.04 N -ATOM 1685 CA GLU A 257 -37.935 34.877 3.347 1.00128.89 C -ATOM 1686 C GLU A 257 -37.679 33.390 3.087 1.00130.28 C -ATOM 1687 O GLU A 257 -37.807 32.919 1.959 1.00130.87 O -ATOM 1688 CB GLU A 257 -36.634 35.671 3.208 1.00133.88 C -ATOM 1689 CG GLU A 257 -36.090 35.756 1.789 1.00141.41 C -ATOM 1690 CD GLU A 257 -34.735 36.443 1.722 1.00146.88 C -ATOM 1691 OE1 GLU A 257 -33.843 36.081 2.519 1.00145.20 O -ATOM 1692 OE2 GLU A 257 -34.564 37.349 0.877 1.00151.47 O -ATOM 1693 N MET A 258 -37.325 32.656 4.140 1.00138.86 N -ATOM 1694 CA MET A 258 -37.019 31.233 4.022 1.00142.72 C -ATOM 1695 C MET A 258 -38.232 30.437 3.557 1.00147.44 C -ATOM 1696 O MET A 258 -38.131 29.603 2.657 1.00152.77 O -ATOM 1697 CB MET A 258 -36.537 30.670 5.361 1.00140.73 C -ATOM 1698 CG MET A 258 -35.486 31.507 6.063 1.00140.42 C -ATOM 1699 SD MET A 258 -33.901 31.518 5.215 1.00158.66 S -ATOM 1700 CE MET A 258 -33.307 29.880 5.617 1.00131.44 C -ATOM 1701 N ALA A 259 -39.375 30.693 4.185 1.00143.41 N -ATOM 1702 CA ALA A 259 -40.591 29.939 3.904 1.00141.94 C -ATOM 1703 C ALA A 259 -41.203 30.316 2.560 1.00142.22 C -ATOM 1704 O ALA A 259 -41.326 29.477 1.668 1.00146.77 O -ATOM 1705 CB ALA A 259 -41.603 30.129 5.023 1.00139.06 C -ATOM 1706 N VAL A 260 -41.585 31.581 2.418 1.00126.70 N -ATOM 1707 CA VAL A 260 -42.243 32.048 1.203 1.00126.02 C -ATOM 1708 C VAL A 260 -41.320 31.976 -0.010 1.00132.45 C -ATOM 1709 O VAL A 260 -41.773 32.087 -1.149 1.00137.74 O -ATOM 1710 CB VAL A 260 -42.757 33.488 1.356 1.00123.50 C -ATOM 1711 CG1 VAL A 260 -43.856 33.550 2.404 1.00119.11 C -ATOM 1712 CG2 VAL A 260 -41.615 34.415 1.721 1.00127.17 C -ATOM 1713 N GLY A 261 -40.027 31.793 0.241 1.00140.15 N -ATOM 1714 CA GLY A 261 -39.051 31.657 -0.827 1.00142.01 C -ATOM 1715 C GLY A 261 -38.845 32.932 -1.622 1.00141.62 C -ATOM 1716 O GLY A 261 -38.362 32.898 -2.753 1.00144.41 O -ATOM 1717 N ARG A 262 -39.213 34.059 -1.022 1.00144.11 N -ATOM 1718 CA ARG A 262 -39.078 35.366 -1.655 1.00144.32 C -ATOM 1719 C ARG A 262 -38.901 36.437 -0.588 1.00140.49 C -ATOM 1720 O ARG A 262 -39.539 36.379 0.462 1.00145.25 O -ATOM 1721 CB ARG A 262 -40.316 35.678 -2.497 1.00146.92 C -ATOM 1722 CG ARG A 262 -40.517 37.159 -2.772 1.00154.26 C -ATOM 1723 CD ARG A 262 -41.947 37.452 -3.186 1.00162.43 C -ATOM 1724 NE ARG A 262 -42.235 38.883 -3.207 1.00172.39 N -ATOM 1725 CZ ARG A 262 -43.400 39.402 -3.584 1.00180.88 C -ATOM 1726 NH1 ARG A 262 -44.385 38.605 -3.974 1.00183.85 N -ATOM 1727 NH2 ARG A 262 -43.580 40.715 -3.576 1.00183.58 N -ATOM 1728 N TYR A 263 -38.034 37.410 -0.851 1.00109.53 N -ATOM 1729 CA TYR A 263 -37.829 38.517 0.077 1.00106.66 C -ATOM 1730 C TYR A 263 -39.156 39.225 0.360 1.00109.22 C -ATOM 1731 O TYR A 263 -39.656 39.985 -0.472 1.00107.01 O -ATOM 1732 CB TYR A 263 -36.799 39.495 -0.485 1.00111.75 C -ATOM 1733 CG TYR A 263 -36.466 40.648 0.435 1.00117.69 C -ATOM 1734 CD1 TYR A 263 -37.275 41.775 0.483 1.00122.62 C -ATOM 1735 CD2 TYR A 263 -35.342 40.614 1.249 1.00118.05 C -ATOM 1736 CE1 TYR A 263 -36.977 42.837 1.319 1.00125.05 C -ATOM 1737 CE2 TYR A 263 -35.035 41.672 2.089 1.00121.08 C -ATOM 1738 CZ TYR A 263 -35.856 42.781 2.119 1.00123.15 C -ATOM 1739 OH TYR A 263 -35.562 43.839 2.948 1.00123.30 O -ATOM 1740 N PRO A 264 -39.719 38.980 1.554 1.00135.18 N -ATOM 1741 CA PRO A 264 -41.070 39.367 1.978 1.00136.36 C -ATOM 1742 C PRO A 264 -41.532 40.732 1.475 1.00144.71 C -ATOM 1743 O PRO A 264 -42.648 40.835 0.969 1.00147.56 O -ATOM 1744 CB PRO A 264 -40.954 39.381 3.500 1.00133.76 C -ATOM 1745 CG PRO A 264 -39.945 38.334 3.792 1.00133.90 C -ATOM 1746 CD PRO A 264 -38.954 38.374 2.659 1.00136.87 C -ATOM 1747 N ILE A 265 -40.697 41.757 1.615 1.00151.24 N -ATOM 1748 CA ILE A 265 -41.081 43.111 1.220 1.00160.37 C -ATOM 1749 C ILE A 265 -40.660 43.447 -0.208 1.00164.20 C -ATOM 1750 O ILE A 265 -39.517 43.211 -0.595 1.00164.07 O -ATOM 1751 CB ILE A 265 -40.494 44.170 2.173 1.00167.75 C -ATOM 1752 CG1 ILE A 265 -41.004 43.949 3.597 1.00170.71 C -ATOM 1753 CG2 ILE A 265 -40.846 45.573 1.702 1.00169.90 C -ATOM 1754 CD1 ILE A 265 -40.633 45.064 4.552 1.00176.85 C -ATOM 1755 N PRO A 266 -41.591 44.005 -0.995 1.00156.06 N -ATOM 1756 CA PRO A 266 -42.973 44.238 -0.561 1.00156.96 C -ATOM 1757 C PRO A 266 -43.783 42.945 -0.552 1.00158.99 C -ATOM 1758 O PRO A 266 -43.523 42.056 -1.363 1.00156.25 O -ATOM 1759 CB PRO A 266 -43.524 45.190 -1.631 1.00155.78 C -ATOM 1760 CG PRO A 266 -42.323 45.713 -2.359 1.00158.55 C -ATOM 1761 CD PRO A 266 -41.325 44.608 -2.309 1.00157.93 C -ATOM 1762 N PRO A 267 -44.750 42.836 0.369 1.00176.29 N -ATOM 1763 CA PRO A 267 -45.605 41.649 0.449 1.00180.64 C -ATOM 1764 C PRO A 267 -46.253 41.352 -0.896 1.00189.57 C -ATOM 1765 O PRO A 267 -46.642 42.282 -1.603 1.00192.49 O -ATOM 1766 CB PRO A 267 -46.668 42.056 1.470 1.00180.42 C -ATOM 1767 CG PRO A 267 -45.994 43.074 2.323 1.00179.90 C -ATOM 1768 CD PRO A 267 -45.085 43.831 1.401 1.00179.09 C -ATOM 1769 N PRO A 268 -46.362 40.064 -1.248 1.00191.29 N -ATOM 1770 CA PRO A 268 -46.950 39.614 -2.513 1.00199.27 C -ATOM 1771 C PRO A 268 -48.278 40.301 -2.823 1.00208.59 C -ATOM 1772 O PRO A 268 -48.985 40.728 -1.908 1.00209.77 O -ATOM 1773 CB PRO A 268 -47.167 38.120 -2.276 1.00195.62 C -ATOM 1774 CG PRO A 268 -46.092 37.747 -1.317 1.00191.82 C -ATOM 1775 CD PRO A 268 -45.906 38.937 -0.417 1.00190.04 C -ATOM 1776 N ASP A 269 -48.601 40.404 -4.108 1.00218.26 N -ATOM 1777 CA ASP A 269 -49.827 41.056 -4.557 1.00225.23 C -ATOM 1778 C ASP A 269 -51.060 40.264 -4.133 1.00227.89 C -ATOM 1779 O ASP A 269 -51.262 39.989 -2.949 1.00226.43 O -ATOM 1780 CB ASP A 269 -49.804 41.219 -6.081 1.00228.90 C -ATOM 1781 CG ASP A 269 -50.934 42.095 -6.597 1.00232.50 C -ATOM 1782 OD1 ASP A 269 -51.625 42.727 -5.772 1.00234.89 O -ATOM 1783 OD2 ASP A 269 -51.129 42.150 -7.830 1.00232.97 O -ATOM 1784 N ALA A 270 -51.884 39.904 -5.112 1.00232.46 N -ATOM 1785 CA ALA A 270 -53.075 39.101 -4.869 1.00234.08 C -ATOM 1786 C ALA A 270 -53.016 37.833 -5.713 1.00233.41 C -ATOM 1787 O ALA A 270 -53.431 36.760 -5.272 1.00232.17 O -ATOM 1788 CB ALA A 270 -54.328 39.899 -5.186 1.00236.25 C -ATOM 1789 N LYS A 271 -52.496 37.966 -6.930 1.00225.99 N -ATOM 1790 CA LYS A 271 -52.304 36.825 -7.818 1.00224.51 C -ATOM 1791 C LYS A 271 -50.898 36.250 -7.673 1.00225.30 C -ATOM 1792 O LYS A 271 -50.634 35.120 -8.086 1.00224.49 O -ATOM 1793 CB LYS A 271 -52.567 37.218 -9.275 1.00220.52 C -ATOM 1794 CG LYS A 271 -54.040 37.323 -9.637 1.00216.05 C -ATOM 1795 CD LYS A 271 -54.227 37.595 -11.121 1.00210.83 C -ATOM 1796 CE LYS A 271 -55.667 37.362 -11.546 1.00206.73 C -ATOM 1797 NZ LYS A 271 -56.082 35.949 -11.324 1.00204.68 N -ATOM 1798 N GLU A 272 -49.999 37.035 -7.087 1.00234.43 N -ATOM 1799 CA GLU A 272 -48.638 36.578 -6.834 1.00235.51 C -ATOM 1800 C GLU A 272 -48.645 35.416 -5.848 1.00233.16 C -ATOM 1801 O GLU A 272 -48.301 34.290 -6.204 1.00232.92 O -ATOM 1802 CB GLU A 272 -47.765 37.722 -6.308 1.00236.58 C -ATOM 1803 CG GLU A 272 -47.404 38.763 -7.360 1.00238.80 C -ATOM 1804 CD GLU A 272 -46.401 39.786 -6.857 1.00238.29 C -ATOM 1805 OE1 GLU A 272 -46.213 39.885 -5.626 1.00236.00 O -ATOM 1806 OE2 GLU A 272 -45.801 40.492 -7.693 1.00240.08 O -ATOM 1807 N LEU A 273 -49.048 35.695 -4.613 1.00229.30 N -ATOM 1808 CA LEU A 273 -49.124 34.667 -3.579 1.00228.46 C -ATOM 1809 C LEU A 273 -50.117 33.572 -3.959 1.00229.02 C -ATOM 1810 O LEU A 273 -49.964 32.415 -3.564 1.00228.83 O -ATOM 1811 CB LEU A 273 -49.512 35.283 -2.231 1.00227.00 C -ATOM 1812 CG LEU A 273 -50.964 35.735 -2.047 1.00226.58 C -ATOM 1813 CD1 LEU A 273 -51.264 35.994 -0.580 1.00226.19 C -ATOM 1814 CD2 LEU A 273 -51.266 36.966 -2.880 1.00225.28 C -ATOM 1815 N GLU A 274 -51.137 33.949 -4.724 1.00228.84 N -ATOM 1816 CA GLU A 274 -52.139 33.002 -5.197 1.00229.70 C -ATOM 1817 C GLU A 274 -51.479 31.825 -5.907 1.00228.87 C -ATOM 1818 O GLU A 274 -51.945 30.689 -5.814 1.00229.58 O -ATOM 1819 CB GLU A 274 -53.120 33.698 -6.145 1.00232.84 C -ATOM 1820 CG GLU A 274 -54.081 32.756 -6.861 1.00238.00 C -ATOM 1821 CD GLU A 274 -54.856 33.438 -7.978 1.00239.96 C -ATOM 1822 OE1 GLU A 274 -54.669 34.656 -8.179 1.00238.65 O -ATOM 1823 OE2 GLU A 274 -55.653 32.754 -8.656 1.00242.52 O -ATOM 1824 N LEU A 275 -50.387 32.107 -6.610 1.00224.54 N -ATOM 1825 CA LEU A 275 -49.710 31.101 -7.420 1.00223.61 C -ATOM 1826 C LEU A 275 -48.286 30.836 -6.934 1.00222.02 C -ATOM 1827 O LEU A 275 -47.339 30.890 -7.718 1.00221.83 O -ATOM 1828 CB LEU A 275 -49.683 31.542 -8.886 1.00222.79 C -ATOM 1829 CG LEU A 275 -51.012 32.006 -9.490 1.00222.12 C -ATOM 1830 CD1 LEU A 275 -50.791 32.696 -10.828 1.00222.18 C -ATOM 1831 CD2 LEU A 275 -51.981 30.842 -9.634 1.00224.98 C -ATOM 1832 N MET A 276 -48.138 30.547 -5.644 1.00223.06 N -ATOM 1833 CA MET A 276 -46.820 30.279 -5.073 1.00223.14 C -ATOM 1834 C MET A 276 -46.766 28.946 -4.328 1.00224.47 C -ATOM 1835 O MET A 276 -45.709 28.321 -4.238 1.00222.86 O -ATOM 1836 CB MET A 276 -46.382 31.423 -4.151 1.00220.76 C -ATOM 1837 CG MET A 276 -46.166 32.750 -4.869 1.00221.43 C -ATOM 1838 SD MET A 276 -45.414 34.031 -3.843 1.00222.98 S -ATOM 1839 CE MET A 276 -43.741 33.406 -3.683 1.00143.45 C -ATOM 1840 N PHE A 277 -47.907 28.513 -3.801 1.00229.93 N -ATOM 1841 CA PHE A 277 -47.976 27.257 -3.061 1.00233.99 C -ATOM 1842 C PHE A 277 -47.851 26.043 -3.981 1.00240.64 C -ATOM 1843 O PHE A 277 -48.532 25.950 -5.002 1.00243.37 O -ATOM 1844 CB PHE A 277 -49.269 27.176 -2.241 1.00234.62 C -ATOM 1845 CG PHE A 277 -50.521 27.144 -3.076 1.00237.38 C -ATOM 1846 CD1 PHE A 277 -51.146 28.320 -3.458 1.00236.12 C -ATOM 1847 CD2 PHE A 277 -51.079 25.938 -3.469 1.00239.87 C -ATOM 1848 CE1 PHE A 277 -52.300 28.293 -4.220 1.00237.38 C -ATOM 1849 CE2 PHE A 277 -52.232 25.906 -4.232 1.00241.77 C -ATOM 1850 CZ PHE A 277 -52.842 27.085 -4.608 1.00240.48 C -ATOM 1851 N GLY A 278 -46.971 25.119 -3.611 1.00243.91 N -ATOM 1852 CA GLY A 278 -46.761 23.905 -4.379 1.00250.31 C -ATOM 1853 C GLY A 278 -46.154 22.806 -3.529 1.00252.30 C -ATOM 1854 O GLY A 278 -46.863 22.116 -2.795 1.00253.37 O -ATOM 1855 N CYS A 279 -44.838 22.643 -3.631 1.00252.36 N -ATOM 1856 CA CYS A 279 -44.113 21.676 -2.813 1.00251.96 C -ATOM 1857 C CYS A 279 -42.613 21.738 -3.090 1.00250.55 C -ATOM 1858 O CYS A 279 -41.802 21.307 -2.270 1.00248.23 O -ATOM 1859 CB CYS A 279 -44.633 20.257 -3.053 1.00257.48 C -ATOM 1860 SG CYS A 279 -44.127 19.064 -1.790 1.00219.58 S -ATOM 1861 N PRO A 309 -38.522 45.873 -8.405 1.00226.61 N -ATOM 1862 CA PRO A 309 -37.846 47.060 -8.942 1.00232.45 C -ATOM 1863 C PRO A 309 -38.187 48.316 -8.141 1.00229.98 C -ATOM 1864 O PRO A 309 -39.189 48.971 -8.433 1.00232.08 O -ATOM 1865 CB PRO A 309 -38.415 47.172 -10.361 1.00234.25 C -ATOM 1866 CG PRO A 309 -38.857 45.789 -10.705 1.00230.29 C -ATOM 1867 CD PRO A 309 -39.341 45.190 -9.421 1.00223.95 C -ATOM 1868 N MET A 310 -37.361 48.648 -7.152 1.00217.13 N -ATOM 1869 CA MET A 310 -37.636 49.783 -6.275 1.00209.17 C -ATOM 1870 C MET A 310 -36.436 50.707 -6.103 1.00203.70 C -ATOM 1871 O MET A 310 -35.334 50.411 -6.562 1.00206.26 O -ATOM 1872 CB MET A 310 -38.082 49.295 -4.894 1.00206.97 C -ATOM 1873 CG MET A 310 -39.382 48.515 -4.878 1.00202.93 C -ATOM 1874 SD MET A 310 -39.869 48.071 -3.200 1.00177.92 S -ATOM 1875 CE MET A 310 -40.118 49.692 -2.479 1.00598.50 C -ATOM 1876 N ALA A 311 -36.669 51.832 -5.432 1.00191.39 N -ATOM 1877 CA ALA A 311 -35.596 52.726 -5.020 1.00179.40 C -ATOM 1878 C ALA A 311 -35.207 52.366 -3.596 1.00169.97 C -ATOM 1879 O ALA A 311 -36.070 52.074 -2.769 1.00172.88 O -ATOM 1880 CB ALA A 311 -36.048 54.171 -5.095 1.00179.79 C -ATOM 1881 N ILE A 312 -33.911 52.381 -3.309 1.00164.81 N -ATOM 1882 CA ILE A 312 -33.428 51.962 -1.999 1.00151.66 C -ATOM 1883 C ILE A 312 -34.193 52.617 -0.855 1.00142.65 C -ATOM 1884 O ILE A 312 -34.602 51.942 0.089 1.00138.17 O -ATOM 1885 CB ILE A 312 -31.927 52.232 -1.829 1.00150.47 C -ATOM 1886 CG1 ILE A 312 -31.120 51.242 -2.667 1.00148.69 C -ATOM 1887 CG2 ILE A 312 -31.535 52.121 -0.368 1.00147.75 C -ATOM 1888 CD1 ILE A 312 -29.650 51.220 -2.331 1.00146.28 C -ATOM 1889 N PHE A 313 -34.391 53.928 -0.942 1.00137.32 N -ATOM 1890 CA PHE A 313 -35.089 54.649 0.114 1.00135.55 C -ATOM 1891 C PHE A 313 -36.533 54.203 0.271 1.00128.65 C -ATOM 1892 O PHE A 313 -37.051 54.165 1.382 1.00133.01 O -ATOM 1893 CB PHE A 313 -35.064 56.153 -0.123 1.00140.51 C -ATOM 1894 CG PHE A 313 -36.029 56.908 0.742 1.00142.91 C -ATOM 1895 CD1 PHE A 313 -37.327 57.127 0.322 1.00133.99 C -ATOM 1896 CD2 PHE A 313 -35.643 57.380 1.983 1.00129.75 C -ATOM 1897 CE1 PHE A 313 -38.214 57.813 1.114 1.00134.33 C -ATOM 1898 CE2 PHE A 313 -36.530 58.067 2.780 1.00130.06 C -ATOM 1899 CZ PHE A 313 -37.817 58.284 2.344 1.00134.55 C -ATOM 1900 N GLU A 314 -37.192 53.889 -0.836 1.00135.40 N -ATOM 1901 CA GLU A 314 -38.578 53.444 -0.766 1.00141.41 C -ATOM 1902 C GLU A 314 -38.707 52.130 0.003 1.00138.89 C -ATOM 1903 O GLU A 314 -39.592 51.984 0.848 1.00136.33 O -ATOM 1904 CB GLU A 314 -39.192 53.328 -2.160 1.00151.36 C -ATOM 1905 CG GLU A 314 -39.640 54.658 -2.735 1.00164.73 C -ATOM 1906 CD GLU A 314 -40.584 54.492 -3.904 1.00179.29 C -ATOM 1907 OE1 GLU A 314 -40.714 53.353 -4.400 1.00183.02 O -ATOM 1908 OE2 GLU A 314 -41.197 55.496 -4.325 1.00186.37 O -ATOM 1909 N LEU A 315 -37.823 51.180 -0.285 1.00128.37 N -ATOM 1910 CA LEU A 315 -37.819 49.919 0.445 1.00124.61 C -ATOM 1911 C LEU A 315 -37.676 50.188 1.932 1.00121.72 C -ATOM 1912 O LEU A 315 -38.423 49.652 2.747 1.00121.73 O -ATOM 1913 CB LEU A 315 -36.674 49.020 -0.015 1.00124.51 C -ATOM 1914 CG LEU A 315 -36.555 47.729 0.796 1.00124.86 C -ATOM 1915 CD1 LEU A 315 -37.811 46.895 0.633 1.00128.61 C -ATOM 1916 CD2 LEU A 315 -35.329 46.925 0.400 1.00118.93 C -ATOM 1917 N LEU A 316 -36.704 51.022 2.278 1.00121.18 N -ATOM 1918 CA LEU A 316 -36.444 51.362 3.667 1.00119.32 C -ATOM 1919 C LEU A 316 -37.637 52.067 4.304 1.00120.14 C -ATOM 1920 O LEU A 316 -38.096 51.672 5.375 1.00118.73 O -ATOM 1921 CB LEU A 316 -35.191 52.231 3.772 1.00119.26 C -ATOM 1922 CG LEU A 316 -33.917 51.594 3.217 1.00118.54 C -ATOM 1923 CD1 LEU A 316 -32.754 52.568 3.290 1.00119.04 C -ATOM 1924 CD2 LEU A 316 -33.600 50.312 3.967 1.00116.11 C -ATOM 1925 N ASP A 317 -38.140 53.104 3.641 1.00122.70 N -ATOM 1926 CA ASP A 317 -39.273 53.863 4.157 1.00123.87 C -ATOM 1927 C ASP A 317 -40.458 52.950 4.432 1.00131.47 C -ATOM 1928 O ASP A 317 -41.228 53.172 5.368 1.00123.30 O -ATOM 1929 CB ASP A 317 -39.688 54.955 3.175 1.00127.32 C -ATOM 1930 CG ASP A 317 -40.753 55.873 3.744 1.00136.38 C -ATOM 1931 OD1 ASP A 317 -40.576 56.349 4.886 1.00134.35 O -ATOM 1932 OD2 ASP A 317 -41.767 56.112 3.055 1.00131.52 O -ATOM 1933 N TYR A 318 -40.605 51.924 3.602 1.00130.73 N -ATOM 1934 CA TYR A 318 -41.666 50.950 3.787 1.00123.98 C -ATOM 1935 C TYR A 318 -41.429 50.186 5.078 1.00121.17 C -ATOM 1936 O TYR A 318 -42.325 50.067 5.911 1.00121.49 O -ATOM 1937 CB TYR A 318 -41.719 49.989 2.603 1.00125.06 C -ATOM 1938 CG TYR A 318 -42.890 49.041 2.645 1.00131.08 C -ATOM 1939 CD1 TYR A 318 -42.846 47.893 3.421 1.00129.17 C -ATOM 1940 CD2 TYR A 318 -44.040 49.294 1.909 1.00129.00 C -ATOM 1941 CE1 TYR A 318 -43.914 47.021 3.464 1.00135.14 C -ATOM 1942 CE2 TYR A 318 -45.113 48.428 1.945 1.00147.27 C -ATOM 1943 CZ TYR A 318 -45.045 47.293 2.724 1.00144.47 C -ATOM 1944 OH TYR A 318 -46.111 46.424 2.766 1.00150.14 O -ATOM 1945 N ILE A 319 -40.211 49.680 5.238 1.00119.21 N -ATOM 1946 CA ILE A 319 -39.825 48.943 6.434 1.00120.20 C -ATOM 1947 C ILE A 319 -40.166 49.713 7.699 1.00117.94 C -ATOM 1948 O ILE A 319 -40.587 49.132 8.700 1.00117.23 O -ATOM 1949 CB ILE A 319 -38.317 48.661 6.448 1.00115.39 C -ATOM 1950 CG1 ILE A 319 -37.928 47.780 5.264 1.00125.66 C -ATOM 1951 CG2 ILE A 319 -37.913 48.002 7.750 1.00113.63 C -ATOM 1952 CD1 ILE A 319 -36.456 47.442 5.228 1.00126.14 C -ATOM 1953 N VAL A 320 -39.987 51.028 7.644 1.00117.35 N -ATOM 1954 CA VAL A 320 -40.194 51.877 8.807 1.00117.09 C -ATOM 1955 C VAL A 320 -41.670 52.150 9.110 1.00124.45 C -ATOM 1956 O VAL A 320 -42.097 52.019 10.256 1.00117.78 O -ATOM 1957 CB VAL A 320 -39.437 53.211 8.670 1.00117.69 C -ATOM 1958 CG1 VAL A 320 -39.745 54.117 9.842 1.00117.70 C -ATOM 1959 CG2 VAL A 320 -37.945 52.960 8.566 1.00116.46 C -ATOM 1960 N ASN A 321 -42.450 52.516 8.095 1.00120.56 N -ATOM 1961 CA ASN A 321 -43.838 52.922 8.330 1.00131.83 C -ATOM 1962 C ASN A 321 -44.913 51.861 8.081 1.00133.31 C -ATOM 1963 O ASN A 321 -45.889 51.774 8.827 1.00133.98 O -ATOM 1964 CB ASN A 321 -44.168 54.203 7.561 1.00124.81 C -ATOM 1965 CG ASN A 321 -43.502 55.423 8.160 1.00124.47 C -ATOM 1966 OD1 ASN A 321 -42.302 55.418 8.422 1.00122.79 O -ATOM 1967 ND2 ASN A 321 -44.280 56.476 8.385 1.00133.78 N -ATOM 1968 N GLU A 322 -44.746 51.060 7.038 1.00123.57 N -ATOM 1969 CA GLU A 322 -45.738 50.039 6.724 1.00124.73 C -ATOM 1970 C GLU A 322 -45.589 48.804 7.613 1.00126.14 C -ATOM 1971 O GLU A 322 -44.503 48.525 8.120 1.00124.22 O -ATOM 1972 CB GLU A 322 -45.660 49.661 5.246 1.00126.39 C -ATOM 1973 CG GLU A 322 -45.804 50.850 4.318 1.00134.54 C -ATOM 1974 CD GLU A 322 -47.015 51.698 4.653 1.00138.68 C -ATOM 1975 OE1 GLU A 322 -48.058 51.121 5.026 1.00139.82 O -ATOM 1976 OE2 GLU A 322 -46.924 52.940 4.542 1.00141.41 O -ATOM 1977 N PRO A 323 -46.693 48.071 7.821 1.00130.40 N -ATOM 1978 CA PRO A 323 -46.717 46.820 8.588 1.00131.66 C -ATOM 1979 C PRO A 323 -45.777 45.761 8.022 1.00134.10 C -ATOM 1980 O PRO A 323 -45.664 45.627 6.803 1.00138.56 O -ATOM 1981 CB PRO A 323 -48.166 46.355 8.444 1.00134.49 C -ATOM 1982 CG PRO A 323 -48.934 47.603 8.247 1.00138.17 C -ATOM 1983 CD PRO A 323 -48.047 48.504 7.439 1.00137.41 C -ATOM 1984 N PRO A 324 -45.119 45.002 8.911 1.00129.76 N -ATOM 1985 CA PRO A 324 -44.132 43.970 8.579 1.00129.11 C -ATOM 1986 C PRO A 324 -44.721 42.839 7.747 1.00133.43 C -ATOM 1987 O PRO A 324 -45.935 42.789 7.546 1.00139.42 O -ATOM 1988 CB PRO A 324 -43.717 43.431 9.954 1.00127.45 C -ATOM 1989 CG PRO A 324 -44.068 44.506 10.914 1.00126.40 C -ATOM 1990 CD PRO A 324 -45.309 45.124 10.364 1.00128.48 C -ATOM 1991 N PRO A 325 -43.859 41.939 7.255 1.00129.54 N -ATOM 1992 CA PRO A 325 -44.273 40.745 6.514 1.00131.37 C -ATOM 1993 C PRO A 325 -44.985 39.739 7.410 1.00131.09 C -ATOM 1994 O PRO A 325 -44.699 39.659 8.604 1.00129.90 O -ATOM 1995 CB PRO A 325 -42.945 40.158 6.029 1.00129.15 C -ATOM 1996 CG PRO A 325 -41.989 41.304 6.053 1.00128.32 C -ATOM 1997 CD PRO A 325 -42.398 42.118 7.232 1.00127.34 C -ATOM 1998 N LYS A 326 -45.906 38.982 6.827 1.00141.13 N -ATOM 1999 CA LYS A 326 -46.644 37.971 7.566 1.00150.05 C -ATOM 2000 C LYS A 326 -46.575 36.639 6.837 1.00151.14 C -ATOM 2001 O LYS A 326 -46.663 36.587 5.610 1.00155.59 O -ATOM 2002 CB LYS A 326 -48.106 38.389 7.733 1.00161.04 C -ATOM 2003 CG LYS A 326 -48.898 38.415 6.429 1.00169.29 C -ATOM 2004 CD LYS A 326 -50.366 38.752 6.661 1.00172.97 C -ATOM 2005 CE LYS A 326 -51.128 38.842 5.344 1.00174.48 C -ATOM 2006 NZ LYS A 326 -52.533 39.301 5.533 1.00176.00 N -ATOM 2007 N LEU A 327 -46.409 35.562 7.594 1.00135.09 N -ATOM 2008 CA LEU A 327 -46.470 34.228 7.018 1.00134.28 C -ATOM 2009 C LEU A 327 -47.898 33.928 6.587 1.00138.46 C -ATOM 2010 O LEU A 327 -48.835 34.087 7.370 1.00141.22 O -ATOM 2011 CB LEU A 327 -45.995 33.186 8.026 1.00132.86 C -ATOM 2012 CG LEU A 327 -44.491 33.166 8.278 1.00132.98 C -ATOM 2013 CD1 LEU A 327 -44.164 32.245 9.435 1.00136.95 C -ATOM 2014 CD2 LEU A 327 -43.756 32.734 7.022 1.00124.32 C -ATOM 2015 N PRO A 328 -48.070 33.503 5.330 1.00153.92 N -ATOM 2016 CA PRO A 328 -49.390 33.167 4.792 1.00157.92 C -ATOM 2017 C PRO A 328 -50.098 32.142 5.667 1.00157.92 C -ATOM 2018 O PRO A 328 -49.600 31.029 5.832 1.00158.30 O -ATOM 2019 CB PRO A 328 -49.062 32.557 3.429 1.00160.34 C -ATOM 2020 CG PRO A 328 -47.755 33.166 3.051 1.00156.85 C -ATOM 2021 CD PRO A 328 -47.000 33.325 4.334 1.00152.78 C -ATOM 2022 N SER A 329 -51.245 32.518 6.223 1.00145.23 N -ATOM 2023 CA SER A 329 -51.997 31.620 7.089 1.00145.33 C -ATOM 2024 C SER A 329 -52.390 30.353 6.339 1.00148.61 C -ATOM 2025 O SER A 329 -52.273 30.287 5.114 1.00147.49 O -ATOM 2026 CB SER A 329 -53.241 32.316 7.642 1.00146.97 C -ATOM 2027 OG SER A 329 -53.864 31.524 8.639 1.00149.91 O -ATOM 2028 N ALA A 330 -52.845 29.350 7.086 1.00158.79 N -ATOM 2029 CA ALA A 330 -53.262 28.073 6.515 1.00161.95 C -ATOM 2030 C ALA A 330 -52.072 27.188 6.153 1.00163.85 C -ATOM 2031 O ALA A 330 -51.990 26.041 6.588 1.00170.82 O -ATOM 2032 CB ALA A 330 -54.156 28.292 5.300 1.00162.60 C -ATOM 2033 N VAL A 331 -51.152 27.731 5.361 1.00153.88 N -ATOM 2034 CA VAL A 331 -49.996 26.977 4.881 1.00154.63 C -ATOM 2035 C VAL A 331 -48.978 26.690 5.988 1.00156.85 C -ATOM 2036 O VAL A 331 -48.173 25.760 5.880 1.00155.74 O -ATOM 2037 CB VAL A 331 -49.294 27.720 3.729 1.00150.83 C -ATOM 2038 CG1 VAL A 331 -48.234 26.833 3.085 1.00150.18 C -ATOM 2039 CG2 VAL A 331 -50.317 28.177 2.697 1.00151.30 C -ATOM 2040 N PHE A 332 -49.017 27.493 7.047 1.00167.14 N -ATOM 2041 CA PHE A 332 -48.108 27.321 8.175 1.00163.25 C -ATOM 2042 C PHE A 332 -48.875 27.235 9.491 1.00155.97 C -ATOM 2043 O PHE A 332 -49.958 27.805 9.629 1.00152.21 O -ATOM 2044 CB PHE A 332 -47.104 28.474 8.239 1.00165.21 C -ATOM 2045 CG PHE A 332 -46.299 28.652 6.982 1.00167.50 C -ATOM 2046 CD1 PHE A 332 -45.105 27.973 6.805 1.00167.53 C -ATOM 2047 CD2 PHE A 332 -46.733 29.505 5.981 1.00169.16 C -ATOM 2048 CE1 PHE A 332 -44.361 28.140 5.650 1.00166.59 C -ATOM 2049 CE2 PHE A 332 -45.993 29.675 4.826 1.00168.08 C -ATOM 2050 CZ PHE A 332 -44.806 28.991 4.660 1.00166.26 C -ATOM 2051 N SER A 333 -48.306 26.521 10.456 1.00148.38 N -ATOM 2052 CA SER A 333 -48.918 26.395 11.771 1.00150.72 C -ATOM 2053 C SER A 333 -49.062 27.766 12.413 1.00149.56 C -ATOM 2054 O SER A 333 -48.244 28.652 12.181 1.00147.75 O -ATOM 2055 CB SER A 333 -48.073 25.491 12.667 1.00152.49 C -ATOM 2056 OG SER A 333 -46.791 26.050 12.883 1.00140.59 O -ATOM 2057 N LEU A 334 -50.102 27.942 13.220 1.00143.22 N -ATOM 2058 CA LEU A 334 -50.318 29.218 13.891 1.00141.75 C -ATOM 2059 C LEU A 334 -49.225 29.446 14.923 1.00140.03 C -ATOM 2060 O LEU A 334 -48.868 30.582 15.229 1.00143.98 O -ATOM 2061 CB LEU A 334 -51.694 29.263 14.557 1.00144.78 C -ATOM 2062 CG LEU A 334 -52.910 29.005 13.663 1.00147.30 C -ATOM 2063 CD1 LEU A 334 -54.190 29.282 14.430 1.00150.00 C -ATOM 2064 CD2 LEU A 334 -52.851 29.846 12.396 1.00149.04 C -ATOM 2065 N GLU A 335 -48.695 28.351 15.453 1.00141.57 N -ATOM 2066 CA GLU A 335 -47.604 28.415 16.412 1.00144.37 C -ATOM 2067 C GLU A 335 -46.408 29.125 15.789 1.00140.95 C -ATOM 2068 O GLU A 335 -45.863 30.069 16.359 1.00134.96 O -ATOM 2069 CB GLU A 335 -47.207 27.003 16.830 1.00146.75 C -ATOM 2070 CG GLU A 335 -48.369 26.030 16.843 1.00153.59 C -ATOM 2071 CD GLU A 335 -47.922 24.595 16.667 1.00164.34 C -ATOM 2072 OE1 GLU A 335 -46.698 24.367 16.569 1.00167.14 O -ATOM 2073 OE2 GLU A 335 -48.790 23.696 16.622 1.00170.56 O -ATOM 2074 N PHE A 336 -46.018 28.658 14.606 1.00154.96 N -ATOM 2075 CA PHE A 336 -44.877 29.195 13.869 1.00150.42 C -ATOM 2076 C PHE A 336 -45.098 30.646 13.467 1.00144.90 C -ATOM 2077 O PHE A 336 -44.208 31.485 13.614 1.00141.12 O -ATOM 2078 CB PHE A 336 -44.619 28.337 12.627 1.00151.63 C -ATOM 2079 CG PHE A 336 -43.527 28.858 11.735 1.00149.39 C -ATOM 2080 CD1 PHE A 336 -42.328 29.307 12.265 1.00147.77 C -ATOM 2081 CD2 PHE A 336 -43.689 28.867 10.359 1.00148.02 C -ATOM 2082 CE1 PHE A 336 -41.320 29.775 11.438 1.00145.11 C -ATOM 2083 CE2 PHE A 336 -42.685 29.330 9.528 1.00144.94 C -ATOM 2084 CZ PHE A 336 -41.499 29.786 10.068 1.00143.45 C -ATOM 2085 N GLN A 337 -46.288 30.934 12.952 1.00140.36 N -ATOM 2086 CA GLN A 337 -46.638 32.297 12.581 1.00137.28 C -ATOM 2087 C GLN A 337 -46.347 33.232 13.745 1.00134.33 C -ATOM 2088 O GLN A 337 -45.627 34.217 13.597 1.00126.36 O -ATOM 2089 CB GLN A 337 -48.110 32.384 12.172 1.00140.04 C -ATOM 2090 CG GLN A 337 -48.453 31.553 10.942 1.00133.68 C -ATOM 2091 CD GLN A 337 -49.919 31.634 10.566 1.00137.68 C -ATOM 2092 OE1 GLN A 337 -50.634 32.539 10.997 1.00139.37 O -ATOM 2093 NE2 GLN A 337 -50.375 30.685 9.756 1.00139.12 N -ATOM 2094 N ASP A 338 -46.898 32.903 14.909 1.00131.82 N -ATOM 2095 CA ASP A 338 -46.669 33.693 16.111 1.00134.01 C -ATOM 2096 C ASP A 338 -45.181 33.913 16.330 1.00130.95 C -ATOM 2097 O ASP A 338 -44.762 34.983 16.768 1.00129.18 O -ATOM 2098 CB ASP A 338 -47.270 33.007 17.339 1.00140.34 C -ATOM 2099 CG ASP A 338 -47.183 33.868 18.585 1.00132.91 C -ATOM 2100 OD1 ASP A 338 -47.331 35.101 18.466 1.00131.16 O -ATOM 2101 OD2 ASP A 338 -46.970 33.315 19.682 1.00134.79 O -ATOM 2102 N PHE A 339 -44.381 32.898 16.027 1.00134.18 N -ATOM 2103 CA PHE A 339 -42.949 33.015 16.228 1.00133.65 C -ATOM 2104 C PHE A 339 -42.419 34.203 15.449 1.00138.40 C -ATOM 2105 O PHE A 339 -42.041 35.212 16.042 1.00125.51 O -ATOM 2106 CB PHE A 339 -42.215 31.743 15.818 1.00131.69 C -ATOM 2107 CG PHE A 339 -40.795 31.693 16.296 1.00126.50 C -ATOM 2108 CD1 PHE A 339 -40.513 31.583 17.645 1.00128.16 C -ATOM 2109 CD2 PHE A 339 -39.745 31.762 15.401 1.00124.48 C -ATOM 2110 CE1 PHE A 339 -39.215 31.539 18.094 1.00127.92 C -ATOM 2111 CE2 PHE A 339 -38.442 31.717 15.844 1.00124.08 C -ATOM 2112 CZ PHE A 339 -38.177 31.606 17.193 1.00138.21 C -ATOM 2113 N VAL A 340 -42.405 34.091 14.123 1.00136.23 N -ATOM 2114 CA VAL A 340 -41.879 35.164 13.285 1.00134.54 C -ATOM 2115 C VAL A 340 -42.500 36.497 13.680 1.00135.35 C -ATOM 2116 O VAL A 340 -41.819 37.521 13.716 1.00118.36 O -ATOM 2117 CB VAL A 340 -42.113 34.904 11.784 1.00132.11 C -ATOM 2118 CG1 VAL A 340 -41.467 33.592 11.366 1.00131.98 C -ATOM 2119 CG2 VAL A 340 -43.596 34.898 11.465 1.00132.56 C -ATOM 2120 N ASN A 341 -43.792 36.471 13.994 1.00136.72 N -ATOM 2121 CA ASN A 341 -44.508 37.669 14.410 1.00132.92 C -ATOM 2122 C ASN A 341 -43.855 38.316 15.622 1.00132.08 C -ATOM 2123 O ASN A 341 -43.760 39.538 15.706 1.00129.09 O -ATOM 2124 CB ASN A 341 -45.972 37.342 14.719 1.00136.21 C -ATOM 2125 CG ASN A 341 -46.775 37.008 13.477 1.00134.22 C -ATOM 2126 OD1 ASN A 341 -46.332 37.244 12.352 1.00131.79 O -ATOM 2127 ND2 ASN A 341 -47.968 36.461 13.676 1.00135.91 N -ATOM 2128 N LYS A 342 -43.405 37.487 16.559 1.00121.82 N -ATOM 2129 CA LYS A 342 -42.776 37.974 17.781 1.00121.75 C -ATOM 2130 C LYS A 342 -41.401 38.583 17.512 1.00130.53 C -ATOM 2131 O LYS A 342 -40.858 39.305 18.351 1.00129.34 O -ATOM 2132 CB LYS A 342 -42.661 36.847 18.812 1.00124.00 C -ATOM 2133 CG LYS A 342 -43.993 36.374 19.389 1.00126.51 C -ATOM 2134 CD LYS A 342 -44.672 37.461 20.218 1.00126.78 C -ATOM 2135 CE LYS A 342 -45.954 36.953 20.868 1.00129.60 C -ATOM 2136 NZ LYS A 342 -45.699 35.878 21.867 1.00132.24 N -ATOM 2137 N CYS A 343 -40.840 38.286 16.343 1.00129.44 N -ATOM 2138 CA CYS A 343 -39.536 38.817 15.963 1.00116.76 C -ATOM 2139 C CYS A 343 -39.690 40.120 15.197 1.00115.35 C -ATOM 2140 O CYS A 343 -38.864 41.021 15.308 1.00114.30 O -ATOM 2141 CB CYS A 343 -38.784 37.816 15.091 1.00116.42 C -ATOM 2142 SG CYS A 343 -38.721 36.143 15.743 1.00125.11 S -ATOM 2143 N LEU A 344 -40.757 40.209 14.415 1.00115.70 N -ATOM 2144 CA LEU A 344 -40.968 41.346 13.536 1.00114.91 C -ATOM 2145 C LEU A 344 -41.810 42.443 14.177 1.00115.35 C -ATOM 2146 O LEU A 344 -42.424 43.249 13.484 1.00130.24 O -ATOM 2147 CB LEU A 344 -41.611 40.880 12.232 1.00120.40 C -ATOM 2148 CG LEU A 344 -40.793 39.848 11.455 1.00119.84 C -ATOM 2149 CD1 LEU A 344 -41.460 39.521 10.130 1.00121.96 C -ATOM 2150 CD2 LEU A 344 -39.377 40.354 11.234 1.00113.53 C -ATOM 2151 N ILE A 345 -41.843 42.472 15.502 1.00128.42 N -ATOM 2152 CA ILE A 345 -42.507 43.556 16.210 1.00116.22 C -ATOM 2153 C ILE A 345 -41.666 44.808 16.025 1.00114.95 C -ATOM 2154 O ILE A 345 -40.535 44.877 16.498 1.00114.30 O -ATOM 2155 CB ILE A 345 -42.632 43.251 17.704 1.00117.30 C -ATOM 2156 CG1 ILE A 345 -43.080 41.806 17.910 1.00118.75 C -ATOM 2157 CG2 ILE A 345 -43.601 44.210 18.362 1.00118.04 C -ATOM 2158 CD1 ILE A 345 -43.087 41.378 19.358 1.00133.96 C -ATOM 2159 N LYS A 346 -42.211 45.797 15.331 1.00114.95 N -ATOM 2160 CA LYS A 346 -41.408 46.944 14.918 1.00123.10 C -ATOM 2161 C LYS A 346 -40.811 47.750 16.075 1.00122.22 C -ATOM 2162 O LYS A 346 -39.807 48.439 15.901 1.00113.16 O -ATOM 2163 CB LYS A 346 -42.187 47.843 13.949 1.00124.61 C -ATOM 2164 CG LYS A 346 -42.316 47.246 12.549 1.00115.00 C -ATOM 2165 CD LYS A 346 -42.489 48.310 11.477 1.00115.72 C -ATOM 2166 CE LYS A 346 -43.823 49.016 11.613 1.00123.52 C -ATOM 2167 NZ LYS A 346 -44.104 49.904 10.453 1.00124.93 N -ATOM 2168 N ASN A 347 -41.415 47.657 17.252 1.00123.52 N -ATOM 2169 CA ASN A 347 -40.889 48.356 18.418 1.00114.78 C -ATOM 2170 C ASN A 347 -39.915 47.483 19.202 1.00114.91 C -ATOM 2171 O ASN A 347 -40.274 46.402 19.654 1.00128.71 O -ATOM 2172 CB ASN A 347 -42.031 48.826 19.317 1.00115.93 C -ATOM 2173 CG ASN A 347 -41.558 49.720 20.440 1.00116.27 C -ATOM 2174 OD1 ASN A 347 -40.398 49.666 20.844 1.00116.02 O -ATOM 2175 ND2 ASN A 347 -42.457 50.551 20.953 1.00125.03 N -ATOM 2176 N PRO A 348 -38.670 47.951 19.362 1.00114.44 N -ATOM 2177 CA PRO A 348 -37.617 47.191 20.041 1.00114.90 C -ATOM 2178 C PRO A 348 -38.074 46.628 21.374 1.00118.88 C -ATOM 2179 O PRO A 348 -38.106 45.412 21.547 1.00118.67 O -ATOM 2180 CB PRO A 348 -36.535 48.243 20.276 1.00124.96 C -ATOM 2181 CG PRO A 348 -36.708 49.194 19.161 1.00124.66 C -ATOM 2182 CD PRO A 348 -38.184 49.254 18.881 1.00126.37 C -ATOM 2183 N ALA A 349 -38.421 47.509 22.306 1.00128.27 N -ATOM 2184 CA ALA A 349 -38.807 47.089 23.648 1.00138.54 C -ATOM 2185 C ALA A 349 -39.929 46.054 23.628 1.00146.18 C -ATOM 2186 O ALA A 349 -39.860 45.036 24.318 1.00156.67 O -ATOM 2187 CB ALA A 349 -39.207 48.295 24.486 1.00139.56 C -ATOM 2188 N GLU A 350 -40.958 46.317 22.831 1.00134.09 N -ATOM 2189 CA GLU A 350 -42.108 45.427 22.751 1.00135.86 C -ATOM 2190 C GLU A 350 -41.761 44.115 22.052 1.00130.53 C -ATOM 2191 O GLU A 350 -42.509 43.145 22.149 1.00130.77 O -ATOM 2192 CB GLU A 350 -43.267 46.114 22.025 1.00146.37 C -ATOM 2193 CG GLU A 350 -43.718 47.423 22.658 1.00158.39 C -ATOM 2194 CD GLU A 350 -44.573 48.264 21.720 1.00169.21 C -ATOM 2195 OE1 GLU A 350 -44.808 47.830 20.572 1.00172.79 O -ATOM 2196 OE2 GLU A 350 -45.008 49.363 22.128 1.00172.80 O -ATOM 2197 N ARG A 351 -40.632 44.085 21.350 1.00131.33 N -ATOM 2198 CA ARG A 351 -40.221 42.885 20.625 1.00129.25 C -ATOM 2199 C ARG A 351 -39.723 41.801 21.574 1.00131.48 C -ATOM 2200 O ARG A 351 -39.271 42.092 22.681 1.00135.95 O -ATOM 2201 CB ARG A 351 -39.142 43.208 19.588 1.00126.82 C -ATOM 2202 CG ARG A 351 -38.794 42.028 18.695 1.00127.96 C -ATOM 2203 CD ARG A 351 -37.594 42.307 17.802 1.00128.34 C -ATOM 2204 NE ARG A 351 -37.811 43.450 16.923 1.00113.61 N -ATOM 2205 CZ ARG A 351 -37.083 44.559 16.951 1.00112.94 C -ATOM 2206 NH1 ARG A 351 -36.083 44.671 17.810 1.00113.31 N -ATOM 2207 NH2 ARG A 351 -37.347 45.550 16.116 1.00112.25 N -ATOM 2208 N ALA A 352 -39.803 40.551 21.132 1.00127.19 N -ATOM 2209 CA ALA A 352 -39.398 39.421 21.961 1.00131.04 C -ATOM 2210 C ALA A 352 -37.896 39.420 22.208 1.00132.06 C -ATOM 2211 O ALA A 352 -37.115 39.753 21.318 1.00130.97 O -ATOM 2212 CB ALA A 352 -39.826 38.114 21.314 1.00131.93 C -ATOM 2213 N ASP A 353 -37.493 39.053 23.420 1.00143.33 N -ATOM 2214 CA ASP A 353 -36.076 38.885 23.719 1.00147.82 C -ATOM 2215 C ASP A 353 -35.665 37.433 23.492 1.00147.05 C -ATOM 2216 O ASP A 353 -36.516 36.569 23.265 1.00144.22 O -ATOM 2217 CB ASP A 353 -35.733 39.355 25.140 1.00153.71 C -ATOM 2218 CG ASP A 353 -36.642 38.754 26.199 1.00159.15 C -ATOM 2219 OD1 ASP A 353 -37.039 37.579 26.056 1.00162.15 O -ATOM 2220 OD2 ASP A 353 -36.947 39.459 27.186 1.00159.92 O -ATOM 2221 N LEU A 354 -34.364 37.168 23.539 1.00135.19 N -ATOM 2222 CA LEU A 354 -33.858 35.831 23.253 1.00134.77 C -ATOM 2223 C LEU A 354 -34.387 34.801 24.245 1.00137.98 C -ATOM 2224 O LEU A 354 -34.178 33.602 24.073 1.00144.57 O -ATOM 2225 CB LEU A 354 -32.327 35.816 23.216 1.00137.52 C -ATOM 2226 CG LEU A 354 -31.660 36.470 22.002 1.00136.01 C -ATOM 2227 CD1 LEU A 354 -30.172 36.148 21.961 1.00127.15 C -ATOM 2228 CD2 LEU A 354 -32.336 36.026 20.715 1.00124.18 C -ATOM 2229 N LYS A 355 -35.073 35.272 25.282 1.00139.60 N -ATOM 2230 CA LYS A 355 -35.712 34.371 26.233 1.00142.03 C -ATOM 2231 C LYS A 355 -37.082 33.930 25.728 1.00138.82 C -ATOM 2232 O LYS A 355 -37.294 32.752 25.448 1.00139.57 O -ATOM 2233 CB LYS A 355 -35.849 35.019 27.610 1.00144.07 C -ATOM 2234 CG LYS A 355 -36.640 34.163 28.588 1.00151.69 C -ATOM 2235 CD LYS A 355 -36.862 34.856 29.922 1.00155.16 C -ATOM 2236 CE LYS A 355 -37.610 33.943 30.883 1.00158.24 C -ATOM 2237 NZ LYS A 355 -37.727 34.532 32.246 1.00161.01 N -ATOM 2238 N GLN A 356 -38.008 34.879 25.617 1.00136.27 N -ATOM 2239 CA GLN A 356 -39.359 34.579 25.152 1.00136.06 C -ATOM 2240 C GLN A 356 -39.318 33.594 23.990 1.00149.10 C -ATOM 2241 O GLN A 356 -40.101 32.645 23.937 1.00137.15 O -ATOM 2242 CB GLN A 356 -40.083 35.856 24.713 1.00133.25 C -ATOM 2243 CG GLN A 356 -40.035 37.001 25.715 1.00155.33 C -ATOM 2244 CD GLN A 356 -40.678 38.276 25.179 1.00151.07 C -ATOM 2245 OE1 GLN A 356 -41.559 38.227 24.320 1.00151.20 O -ATOM 2246 NE2 GLN A 356 -40.237 39.425 25.689 1.00148.20 N -ATOM 2247 N LEU A 357 -38.393 33.827 23.064 1.00135.91 N -ATOM 2248 CA LEU A 357 -38.278 33.007 21.864 1.00133.60 C -ATOM 2249 C LEU A 357 -37.797 31.601 22.191 1.00134.43 C -ATOM 2250 O LEU A 357 -38.323 30.618 21.672 1.00142.98 O -ATOM 2251 CB LEU A 357 -37.326 33.659 20.860 1.00131.60 C -ATOM 2252 CG LEU A 357 -37.708 35.050 20.350 1.00133.26 C -ATOM 2253 CD1 LEU A 357 -36.647 35.564 19.395 1.00134.07 C -ATOM 2254 CD2 LEU A 357 -39.071 35.029 19.677 1.00124.97 C -ATOM 2255 N MET A 358 -36.794 31.518 23.057 1.00136.39 N -ATOM 2256 CA MET A 358 -36.195 30.244 23.439 1.00145.04 C -ATOM 2257 C MET A 358 -37.225 29.301 24.054 1.00149.56 C -ATOM 2258 O MET A 358 -37.057 28.083 24.030 1.00145.61 O -ATOM 2259 CB MET A 358 -35.051 30.485 24.425 1.00145.55 C -ATOM 2260 CG MET A 358 -34.105 29.314 24.587 1.00149.24 C -ATOM 2261 SD MET A 358 -33.112 29.017 23.112 1.00165.46 S -ATOM 2262 CE MET A 358 -32.097 27.650 23.674 1.00155.13 C -ATOM 2263 N VAL A 359 -38.294 29.876 24.598 1.00151.03 N -ATOM 2264 CA VAL A 359 -39.336 29.106 25.269 1.00155.38 C -ATOM 2265 C VAL A 359 -40.699 29.295 24.606 1.00153.71 C -ATOM 2266 O VAL A 359 -41.735 29.006 25.204 1.00148.49 O -ATOM 2267 CB VAL A 359 -39.450 29.503 26.751 1.00150.26 C -ATOM 2268 CG1 VAL A 359 -38.079 29.485 27.407 1.00151.78 C -ATOM 2269 CG2 VAL A 359 -40.083 30.878 26.883 1.00147.76 C -ATOM 2270 N HIS A 360 -40.689 29.780 23.368 1.00149.86 N -ATOM 2271 CA HIS A 360 -41.919 30.011 22.619 1.00140.63 C -ATOM 2272 C HIS A 360 -42.512 28.696 22.126 1.00144.10 C -ATOM 2273 O HIS A 360 -41.784 27.767 21.777 1.00143.56 O -ATOM 2274 CB HIS A 360 -41.652 30.945 21.438 1.00143.39 C -ATOM 2275 CG HIS A 360 -42.861 31.223 20.596 1.00145.33 C -ATOM 2276 ND1 HIS A 360 -43.304 30.358 19.623 1.00146.87 N -ATOM 2277 CD2 HIS A 360 -43.708 32.279 20.578 1.00135.76 C -ATOM 2278 CE1 HIS A 360 -44.379 30.862 19.042 1.00136.56 C -ATOM 2279 NE2 HIS A 360 -44.645 32.029 19.604 1.00136.28 N -ATOM 2280 N ALA A 361 -43.839 28.629 22.099 1.00144.13 N -ATOM 2281 CA ALA A 361 -44.548 27.423 21.684 1.00146.70 C -ATOM 2282 C ALA A 361 -43.907 26.759 20.472 1.00145.21 C -ATOM 2283 O ALA A 361 -43.744 25.542 20.439 1.00147.79 O -ATOM 2284 CB ALA A 361 -46.008 27.740 21.403 1.00147.11 C -ATOM 2285 N PHE A 362 -43.545 27.563 19.478 1.00156.69 N -ATOM 2286 CA PHE A 362 -42.944 27.037 18.258 1.00155.15 C -ATOM 2287 C PHE A 362 -41.594 26.385 18.533 1.00156.91 C -ATOM 2288 O PHE A 362 -41.358 25.240 18.146 1.00163.10 O -ATOM 2289 CB PHE A 362 -42.787 28.139 17.212 1.00150.33 C -ATOM 2290 CG PHE A 362 -41.893 27.760 16.066 1.00149.18 C -ATOM 2291 CD1 PHE A 362 -42.328 26.878 15.091 1.00149.20 C -ATOM 2292 CD2 PHE A 362 -40.616 28.288 15.962 1.00145.61 C -ATOM 2293 CE1 PHE A 362 -41.506 26.529 14.035 1.00145.99 C -ATOM 2294 CE2 PHE A 362 -39.790 27.944 14.908 1.00140.92 C -ATOM 2295 CZ PHE A 362 -40.236 27.063 13.944 1.00141.41 C -ATOM 2296 N ILE A 363 -40.711 27.121 19.198 1.00142.16 N -ATOM 2297 CA ILE A 363 -39.386 26.610 19.524 1.00139.96 C -ATOM 2298 C ILE A 363 -39.473 25.315 20.321 1.00144.39 C -ATOM 2299 O ILE A 363 -38.744 24.361 20.051 1.00149.37 O -ATOM 2300 CB ILE A 363 -38.560 27.639 20.310 1.00140.65 C -ATOM 2301 CG1 ILE A 363 -37.918 28.639 19.350 1.00140.05 C -ATOM 2302 CG2 ILE A 363 -37.483 26.947 21.120 1.00141.34 C -ATOM 2303 CD1 ILE A 363 -36.967 28.007 18.355 1.00140.34 C -ATOM 2304 N LYS A 364 -40.370 25.285 21.299 1.00156.80 N -ATOM 2305 CA LYS A 364 -40.553 24.098 22.123 1.00167.30 C -ATOM 2306 C LYS A 364 -40.883 22.880 21.267 1.00170.44 C -ATOM 2307 O LYS A 364 -40.348 21.792 21.484 1.00176.97 O -ATOM 2308 CB LYS A 364 -41.654 24.332 23.160 1.00174.65 C -ATOM 2309 CG LYS A 364 -41.433 25.562 24.026 1.00176.97 C -ATOM 2310 CD LYS A 364 -42.442 25.632 25.162 1.00182.85 C -ATOM 2311 CE LYS A 364 -43.868 25.660 24.639 1.00183.53 C -ATOM 2312 NZ LYS A 364 -44.862 25.714 25.747 1.00187.65 N -ATOM 2313 N ARG A 365 -41.760 23.069 20.288 1.00159.65 N -ATOM 2314 CA ARG A 365 -42.184 21.971 19.429 1.00160.09 C -ATOM 2315 C ARG A 365 -41.031 21.431 18.593 1.00156.75 C -ATOM 2316 O ARG A 365 -40.653 20.267 18.716 1.00160.56 O -ATOM 2317 CB ARG A 365 -43.320 22.415 18.508 1.00159.87 C -ATOM 2318 CG ARG A 365 -43.848 21.310 17.607 1.00165.48 C -ATOM 2319 CD ARG A 365 -44.609 21.885 16.432 1.00168.02 C -ATOM 2320 NE ARG A 365 -43.760 22.764 15.634 1.00170.50 N -ATOM 2321 CZ ARG A 365 -44.172 23.441 14.567 1.00170.61 C -ATOM 2322 NH1 ARG A 365 -45.431 23.343 14.162 1.00174.51 N -ATOM 2323 NH2 ARG A 365 -43.324 24.215 13.905 1.00164.11 N -ATOM 2324 N SER A 366 -40.477 22.288 17.742 1.00154.64 N -ATOM 2325 CA SER A 366 -39.446 21.879 16.794 1.00146.41 C -ATOM 2326 C SER A 366 -38.239 21.229 17.467 1.00148.05 C -ATOM 2327 O SER A 366 -37.521 20.447 16.845 1.00147.76 O -ATOM 2328 CB SER A 366 -38.995 23.072 15.950 1.00140.89 C -ATOM 2329 OG SER A 366 -40.084 23.621 15.229 1.00139.48 O -ATOM 2330 N ASP A 367 -38.017 21.552 18.735 1.00149.22 N -ATOM 2331 CA ASP A 367 -36.872 21.009 19.449 1.00151.64 C -ATOM 2332 C ASP A 367 -37.033 19.511 19.676 1.00161.31 C -ATOM 2333 O ASP A 367 -36.050 18.783 19.816 1.00164.82 O -ATOM 2334 CB ASP A 367 -36.678 21.722 20.785 1.00162.27 C -ATOM 2335 CG ASP A 367 -35.326 21.432 21.403 1.00164.19 C -ATOM 2336 OD1 ASP A 367 -34.335 21.360 20.647 1.00162.59 O -ATOM 2337 OD2 ASP A 367 -35.252 21.279 22.641 1.00167.79 O -ATOM 2338 N ALA A 368 -38.280 19.057 19.713 1.00182.79 N -ATOM 2339 CA ALA A 368 -38.574 17.647 19.923 1.00192.11 C -ATOM 2340 C ALA A 368 -38.981 16.986 18.612 1.00193.12 C -ATOM 2341 O ALA A 368 -39.095 15.764 18.527 1.00194.90 O -ATOM 2342 CB ALA A 368 -39.671 17.488 20.961 1.00198.12 C -ATOM 2343 N GLU A 369 -39.193 17.809 17.591 1.00190.27 N -ATOM 2344 CA GLU A 369 -39.661 17.330 16.297 1.00193.03 C -ATOM 2345 C GLU A 369 -38.569 16.554 15.562 1.00195.31 C -ATOM 2346 O GLU A 369 -37.607 17.139 15.064 1.00192.58 O -ATOM 2347 CB GLU A 369 -40.145 18.509 15.449 1.00189.32 C -ATOM 2348 CG GLU A 369 -41.138 18.142 14.361 1.00189.63 C -ATOM 2349 CD GLU A 369 -41.744 19.363 13.697 1.00186.08 C -ATOM 2350 OE1 GLU A 369 -41.283 20.487 13.986 1.00183.09 O -ATOM 2351 OE2 GLU A 369 -42.681 19.201 12.888 1.00186.30 O -ATOM 2352 N GLU A 370 -38.724 15.235 15.503 1.00200.48 N -ATOM 2353 CA GLU A 370 -37.751 14.371 14.839 1.00201.51 C -ATOM 2354 C GLU A 370 -37.636 14.694 13.355 1.00197.86 C -ATOM 2355 O GLU A 370 -38.544 14.408 12.573 1.00198.53 O -ATOM 2356 CB GLU A 370 -38.118 12.896 15.028 1.00206.68 C -ATOM 2357 CG GLU A 370 -37.852 12.357 16.425 1.00210.18 C -ATOM 2358 CD GLU A 370 -38.206 10.888 16.562 1.00215.41 C -ATOM 2359 OE1 GLU A 370 -39.007 10.387 15.745 1.00215.37 O -ATOM 2360 OE2 GLU A 370 -37.685 10.235 17.491 1.00220.19 O -ATOM 2361 N VAL A 371 -36.511 15.287 12.971 1.00189.18 N -ATOM 2362 CA VAL A 371 -36.300 15.697 11.591 1.00189.81 C -ATOM 2363 C VAL A 371 -34.988 15.159 11.031 1.00195.27 C -ATOM 2364 O VAL A 371 -33.917 15.411 11.584 1.00193.50 O -ATOM 2365 CB VAL A 371 -36.308 17.230 11.459 1.00185.72 C -ATOM 2366 CG1 VAL A 371 -35.934 17.642 10.045 1.00183.80 C -ATOM 2367 CG2 VAL A 371 -37.669 17.789 11.843 1.00186.33 C -ATOM 2368 N ASP A 372 -35.082 14.414 9.933 1.00212.80 N -ATOM 2369 CA ASP A 372 -33.901 13.921 9.235 1.00216.21 C -ATOM 2370 C ASP A 372 -33.253 15.058 8.454 1.00208.92 C -ATOM 2371 O ASP A 372 -33.213 15.037 7.224 1.00205.75 O -ATOM 2372 CB ASP A 372 -34.269 12.775 8.287 1.00223.25 C -ATOM 2373 CG ASP A 372 -34.699 11.518 9.025 1.00231.10 C -ATOM 2374 OD1 ASP A 372 -34.574 11.481 10.267 1.00235.19 O -ATOM 2375 OD2 ASP A 372 -35.159 10.564 8.362 1.00232.33 O -ATOM 2376 N PHE A 373 -32.753 16.050 9.185 1.00198.14 N -ATOM 2377 CA PHE A 373 -32.175 17.251 8.592 1.00194.00 C -ATOM 2378 C PHE A 373 -31.199 16.930 7.467 1.00193.77 C -ATOM 2379 O PHE A 373 -31.521 17.083 6.290 1.00190.55 O -ATOM 2380 CB PHE A 373 -31.468 18.081 9.664 1.00193.00 C -ATOM 2381 CG PHE A 373 -31.019 19.431 9.186 1.00190.94 C -ATOM 2382 CD1 PHE A 373 -29.874 19.565 8.419 1.00190.75 C -ATOM 2383 CD2 PHE A 373 -31.744 20.568 9.500 1.00190.09 C -ATOM 2384 CE1 PHE A 373 -29.459 20.806 7.977 1.00187.95 C -ATOM 2385 CE2 PHE A 373 -31.333 21.813 9.061 1.00187.56 C -ATOM 2386 CZ PHE A 373 -30.189 21.932 8.298 1.00185.68 C -ATOM 2387 N ALA A 374 -30.001 16.492 7.842 1.00195.78 N -ATOM 2388 CA ALA A 374 -28.974 16.140 6.872 1.00198.63 C -ATOM 2389 C ALA A 374 -29.528 15.208 5.800 1.00206.84 C -ATOM 2390 O ALA A 374 -29.071 15.223 4.656 1.00204.85 O -ATOM 2391 CB ALA A 374 -27.787 15.502 7.571 1.00199.95 C -ATOM 2392 N GLY A 375 -30.515 14.400 6.177 1.00225.14 N -ATOM 2393 CA GLY A 375 -31.145 13.472 5.255 1.00229.86 C -ATOM 2394 C GLY A 375 -31.748 14.175 4.055 1.00229.71 C -ATOM 2395 O GLY A 375 -31.208 14.110 2.951 1.00229.41 O -ATOM 2396 N TRP A 376 -32.873 14.850 4.272 1.00229.62 N -ATOM 2397 CA TRP A 376 -33.522 15.614 3.212 1.00228.73 C -ATOM 2398 C TRP A 376 -32.589 16.695 2.674 1.00220.42 C -ATOM 2399 O TRP A 376 -32.681 17.087 1.511 1.00220.96 O -ATOM 2400 CB TRP A 376 -34.823 16.239 3.719 1.00232.95 C -ATOM 2401 CG TRP A 376 -35.475 17.168 2.736 1.00233.20 C -ATOM 2402 CD1 TRP A 376 -36.460 16.859 1.842 1.00236.30 C -ATOM 2403 CD2 TRP A 376 -35.190 18.562 2.551 1.00228.07 C -ATOM 2404 NE1 TRP A 376 -36.803 17.972 1.112 1.00234.78 N -ATOM 2405 CE2 TRP A 376 -36.038 19.031 1.528 1.00229.08 C -ATOM 2406 CE3 TRP A 376 -34.297 19.458 3.150 1.00220.78 C -ATOM 2407 CZ2 TRP A 376 -36.022 20.355 1.092 1.00223.29 C -ATOM 2408 CZ3 TRP A 376 -34.283 20.771 2.715 1.00216.59 C -ATOM 2409 CH2 TRP A 376 -35.139 21.207 1.697 1.00218.15 C -ATOM 2410 N LEU A 377 -31.696 17.178 3.531 1.00200.91 N -ATOM 2411 CA LEU A 377 -30.693 18.153 3.124 1.00194.13 C -ATOM 2412 C LEU A 377 -30.018 17.701 1.835 1.00195.45 C -ATOM 2413 O LEU A 377 -30.110 18.369 0.805 1.00193.61 O -ATOM 2414 CB LEU A 377 -29.650 18.334 4.230 1.00190.63 C -ATOM 2415 CG LEU A 377 -28.328 19.029 3.889 1.00185.61 C -ATOM 2416 CD1 LEU A 377 -28.545 20.477 3.473 1.00180.22 C -ATOM 2417 CD2 LEU A 377 -27.374 18.949 5.072 1.00186.12 C -ATOM 2418 N CYS A 378 -29.353 16.552 1.899 1.00207.70 N -ATOM 2419 CA CYS A 378 -28.639 16.010 0.750 1.00207.74 C -ATOM 2420 C CYS A 378 -29.602 15.401 -0.264 1.00207.40 C -ATOM 2421 O CYS A 378 -29.184 14.743 -1.216 1.00207.40 O -ATOM 2422 CB CYS A 378 -27.614 14.971 1.205 1.00210.27 C -ATOM 2423 SG CYS A 378 -26.481 15.573 2.481 1.00170.88 S -ATOM 2424 N SER A 379 -30.895 15.623 -0.049 1.00207.69 N -ATOM 2425 CA SER A 379 -31.922 15.159 -0.972 1.00209.06 C -ATOM 2426 C SER A 379 -32.515 16.335 -1.740 1.00207.00 C -ATOM 2427 O SER A 379 -33.542 16.203 -2.407 1.00209.98 O -ATOM 2428 CB SER A 379 -33.025 14.411 -0.221 1.00212.19 C -ATOM 2429 OG SER A 379 -32.519 13.242 0.399 1.00214.91 O -ATOM 2430 N THR A 380 -31.865 17.489 -1.632 1.00194.89 N -ATOM 2431 CA THR A 380 -32.291 18.681 -2.354 1.00192.23 C -ATOM 2432 C THR A 380 -31.110 19.309 -3.079 1.00192.12 C -ATOM 2433 O THR A 380 -31.219 19.705 -4.238 1.00192.96 O -ATOM 2434 CB THR A 380 -32.923 19.719 -1.414 1.00189.16 C -ATOM 2435 OG1 THR A 380 -34.257 19.314 -1.087 1.00191.90 O -ATOM 2436 CG2 THR A 380 -32.972 21.081 -2.083 1.00186.44 C -ATOM 2437 N ILE A 381 -29.980 19.393 -2.387 1.00201.05 N -ATOM 2438 CA ILE A 381 -28.758 19.909 -2.987 1.00203.45 C -ATOM 2439 C ILE A 381 -27.796 18.765 -3.275 1.00205.49 C -ATOM 2440 O ILE A 381 -26.729 18.967 -3.854 1.00206.05 O -ATOM 2441 CB ILE A 381 -28.069 20.933 -2.072 1.00204.51 C -ATOM 2442 CG1 ILE A 381 -27.701 20.288 -0.735 1.00205.10 C -ATOM 2443 CG2 ILE A 381 -28.967 22.142 -1.856 1.00205.28 C -ATOM 2444 CD1 ILE A 381 -27.054 21.242 0.245 1.00203.34 C -ATOM 2445 N GLY A 382 -28.182 17.561 -2.866 1.00202.07 N -ATOM 2446 CA GLY A 382 -27.363 16.384 -3.082 1.00204.28 C -ATOM 2447 C GLY A 382 -26.145 16.352 -2.180 1.00205.71 C -ATOM 2448 O GLY A 382 -26.187 16.833 -1.048 1.00204.76 O -ATOM 2449 N LEU A 383 -25.057 15.783 -2.690 1.00210.64 N -ATOM 2450 CA LEU A 383 -23.814 15.664 -1.935 1.00209.98 C -ATOM 2451 C LEU A 383 -24.023 14.898 -0.632 1.00212.59 C -ATOM 2452 O LEU A 383 -24.283 13.694 -0.642 1.00214.32 O -ATOM 2453 CB LEU A 383 -23.219 17.047 -1.654 1.00205.40 C -TER 2454 LEU A 383 -HETATM 2455 PG ATP a 1 -21.775 39.818 3.823 1.00174.21 P -HETATM 2456 O1G ATP a 1 -20.336 39.364 3.752 1.00173.33 O -HETATM 2457 O2G ATP a 1 -21.964 41.307 3.659 1.00172.02 O -HETATM 2458 O3G ATP a 1 -22.568 39.199 4.950 1.00174.37 O -HETATM 2459 PB ATP a 1 -22.339 37.620 2.195 1.00114.81 P -HETATM 2460 O1B ATP a 1 -22.173 36.877 3.500 1.00110.13 O -HETATM 2461 O2B ATP a 1 -23.464 37.258 1.253 1.00113.07 O -HETATM 2462 O3B ATP a 1 -22.433 39.199 2.491 1.00305.24 O -HETATM 2463 PA ATP a 1 -19.725 36.618 1.696 1.00174.17 P -HETATM 2464 O1A ATP a 1 -18.517 37.193 0.998 1.00174.76 O -HETATM 2465 O2A ATP a 1 -19.677 36.397 3.187 1.00174.10 O -HETATM 2466 O3A ATP a 1 -20.968 37.583 1.349 1.00280.07 O -HETATM 2467 O5' ATP a 1 -20.102 35.230 0.973 1.00130.06 O -HETATM 2468 C5' ATP a 1 -21.407 34.675 1.101 1.00132.87 C -HETATM 2469 C4' ATP a 1 -21.419 33.298 0.456 1.00136.66 C -HETATM 2470 O4' ATP a 1 -20.163 32.653 0.677 1.00135.09 O -HETATM 2471 C3' ATP a 1 -22.503 32.424 1.062 1.00140.26 C -HETATM 2472 O3' ATP a 1 -23.436 32.038 0.047 1.00143.11 O -HETATM 2473 C2' ATP a 1 -21.787 31.212 1.629 1.00136.51 C -HETATM 2474 O2' ATP a 1 -22.362 29.996 1.147 1.00136.72 O -HETATM 2475 C1' ATP a 1 -20.346 31.326 1.168 1.00134.26 C -HETATM 2476 N9 ATP a 1 -19.465 31.132 2.338 1.00136.44 N -HETATM 2477 C8 ATP a 1 -18.912 32.126 3.055 1.00140.38 C -HETATM 2478 N7 ATP a 1 -18.155 31.635 4.067 1.00140.63 N -HETATM 2479 C5 ATP a 1 -18.220 30.293 4.004 1.00137.17 C -HETATM 2480 C6 ATP a 1 -17.652 29.166 4.778 1.00133.03 C -HETATM 2481 N6 ATP a 1 -16.846 29.398 5.843 1.00130.76 N -HETATM 2482 N1 ATP a 1 -17.967 27.911 4.383 1.00131.80 N -HETATM 2483 C2 ATP a 1 -18.768 27.682 3.325 1.00131.86 C -HETATM 2484 N3 ATP a 1 -19.318 28.659 2.578 1.00134.27 N -HETATM 2485 C4 ATP a 1 -19.086 29.963 2.861 1.00136.28 C -HETATM 2486 MG MG b 1 -21.353 34.412 4.605 1.00185.52 MG -CONECT 2455 2456 2457 2458 2462 -CONECT 2456 2455 -CONECT 2457 2455 -CONECT 2458 2455 -CONECT 2459 2460 2461 2462 2466 -CONECT 2460 2459 -CONECT 2461 2459 -CONECT 2462 2455 2459 -CONECT 2463 2464 2465 2466 2467 -CONECT 2464 2463 -CONECT 2465 2463 -CONECT 2466 2459 2463 -CONECT 2467 2463 2468 -CONECT 2468 2467 2469 -CONECT 2469 2468 2470 2471 -CONECT 2470 2469 2475 -CONECT 2471 2469 2472 2473 -CONECT 2472 2471 -CONECT 2473 2471 2474 2475 -CONECT 2474 2473 -CONECT 2475 2470 2473 2476 -CONECT 2476 2475 2477 2485 -CONECT 2477 2476 2478 -CONECT 2478 2477 2479 -CONECT 2479 2478 2480 2485 -CONECT 2480 2479 2481 2482 -CONECT 2481 2480 -CONECT 2482 2480 2483 -CONECT 2483 2482 2484 -CONECT 2484 2483 2485 -CONECT 2485 2476 2479 2484 -END diff --git a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/8BCH__1__1.A__1.B__QA9/system.pdb b/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/8BCH__1__1.A__1.B__QA9/system.pdb deleted file mode 100644 index bab60e4bd..000000000 --- a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/holo/8BCH__1__1.A__1.B__QA9/system.pdb +++ /dev/null @@ -1,13889 +0,0 @@ -ATOM 1 N ALA A 13 8.692 -23.638 10.416 1.00152.60 N -ATOM 2 CA ALA A 13 9.791 -22.693 10.253 1.00162.31 C -ATOM 3 C ALA A 13 11.130 -23.372 10.514 1.00166.93 C -ATOM 4 O ALA A 13 11.957 -22.868 11.275 1.00165.21 O -ATOM 5 CB ALA A 13 9.610 -21.500 11.180 1.00159.33 C -ATOM 6 N LEU A 14 11.338 -24.523 9.881 1.00160.93 N -ATOM 7 CA LEU A 14 12.582 -25.262 10.041 1.00158.23 C -ATOM 8 C LEU A 14 13.684 -24.614 9.211 1.00161.82 C -ATOM 9 O LEU A 14 13.501 -24.353 8.020 1.00163.86 O -ATOM 10 CB LEU A 14 12.394 -26.721 9.628 1.00156.77 C -ATOM 11 CG LEU A 14 13.602 -27.643 9.821 1.00159.82 C -ATOM 12 CD1 LEU A 14 13.983 -27.739 11.293 1.00154.70 C -ATOM 13 CD2 LEU A 14 13.326 -29.023 9.241 1.00154.01 C -ATOM 14 N ALA A 15 14.829 -24.348 9.844 1.00159.69 N -ATOM 15 CA ALA A 15 15.979 -23.789 9.148 1.00151.74 C -ATOM 16 C ALA A 15 17.225 -24.205 9.903 1.00150.03 C -ATOM 17 O ALA A 15 17.166 -24.318 11.135 1.00149.05 O -ATOM 18 CB ALA A 15 15.891 -22.262 9.054 1.00142.97 C -ATOM 19 N PRO A 16 18.345 -24.463 9.226 1.00149.45 N -ATOM 20 CA PRO A 16 19.555 -24.874 9.952 1.00143.36 C -ATOM 21 C PRO A 16 20.041 -23.777 10.888 1.00135.22 C -ATOM 22 O PRO A 16 20.141 -22.609 10.507 1.00133.84 O -ATOM 23 CB PRO A 16 20.564 -25.158 8.833 1.00149.88 C -ATOM 24 CG PRO A 16 19.739 -25.422 7.622 1.00150.59 C -ATOM 25 CD PRO A 16 18.528 -24.534 7.764 1.00150.07 C -ATOM 26 N ARG A 17 20.345 -24.165 12.126 1.00132.48 N -ATOM 27 CA ARG A 17 20.777 -23.226 13.153 1.00125.56 C -ATOM 28 C ARG A 17 21.601 -23.963 14.197 1.00122.25 C -ATOM 29 O ARG A 17 21.354 -25.136 14.492 1.00121.25 O -ATOM 30 CB ARG A 17 19.582 -22.541 13.816 1.00117.75 C -ATOM 31 CG ARG A 17 18.419 -23.478 13.996 1.00121.37 C -ATOM 32 CD ARG A 17 17.234 -22.816 14.657 1.00116.98 C -ATOM 33 NE ARG A 17 16.035 -23.618 14.452 1.00130.24 N -ATOM 34 CZ ARG A 17 15.798 -24.777 15.051 1.00133.00 C -ATOM 35 NH1 ARG A 17 16.647 -25.291 15.926 1.00129.33 N -ATOM 36 NH2 ARG A 17 14.683 -25.441 14.759 1.00140.96 N -ATOM 37 N GLN A 18 22.577 -23.257 14.763 1.00118.65 N -ATOM 38 CA GLN A 18 23.487 -23.832 15.742 1.00120.98 C -ATOM 39 C GLN A 18 23.518 -22.966 16.992 1.00116.83 C -ATOM 40 O GLN A 18 23.474 -21.734 16.909 1.00108.38 O -ATOM 41 CB GLN A 18 24.903 -23.982 15.163 1.00123.91 C -ATOM 42 CG GLN A 18 25.079 -25.205 14.273 1.00122.96 C -ATOM 43 CD GLN A 18 24.991 -26.508 15.051 1.00125.43 C -ATOM 44 OE1 GLN A 18 25.465 -26.601 16.184 1.00124.70 O -ATOM 45 NE2 GLN A 18 24.377 -27.520 14.446 1.00120.89 N -ATOM 46 N VAL A 19 23.590 -23.622 18.153 1.00118.96 N -ATOM 47 CA VAL A 19 23.658 -22.901 19.416 1.00118.35 C -ATOM 48 C VAL A 19 25.019 -22.222 19.542 1.00116.96 C -ATOM 49 O VAL A 19 26.037 -22.704 19.025 1.00119.79 O -ATOM 50 CB VAL A 19 23.382 -23.848 20.599 1.00117.21 C -ATOM 51 CG1 VAL A 19 24.565 -24.780 20.841 1.00132.68 C -ATOM 52 CG2 VAL A 19 23.031 -23.059 21.854 1.00118.72 C -ATOM 53 N LEU A 20 25.036 -21.083 20.228 1.00109.87 N -ATOM 54 CA LEU A 20 26.197 -20.211 20.297 1.00109.78 C -ATOM 55 C LEU A 20 26.574 -19.950 21.746 1.00116.73 C -ATOM 56 O LEU A 20 25.705 -19.851 22.618 1.00113.66 O -ATOM 57 CB LEU A 20 25.927 -18.875 19.592 1.00101.58 C -ATOM 58 CG LEU A 20 26.490 -18.674 18.185 1.00100.37 C -ATOM 59 CD1 LEU A 20 26.041 -19.781 17.248 1.00108.76 C -ATOM 60 CD2 LEU A 20 26.071 -17.317 17.652 1.00 90.97 C -ATOM 61 N ASP A 21 27.876 -19.841 21.995 1.00111.81 N -ATOM 62 CA ASP A 21 28.383 -19.373 23.282 1.00102.13 C -ATOM 63 C ASP A 21 28.375 -17.852 23.247 1.00104.65 C -ATOM 64 O ASP A 21 29.304 -17.224 22.734 1.00105.38 O -ATOM 65 CB ASP A 21 29.779 -19.920 23.549 1.00114.10 C -ATOM 66 CG ASP A 21 30.390 -19.358 24.819 1.00126.09 C -ATOM 67 OD1 ASP A 21 29.719 -19.416 25.873 1.00127.18 O -ATOM 68 OD2 ASP A 21 31.539 -18.864 24.765 1.00120.59 O -ATOM 69 N LEU A 22 27.312 -17.255 23.791 1.00109.19 N -ATOM 70 CA LEU A 22 27.152 -15.807 23.726 1.00109.35 C -ATOM 71 C LEU A 22 28.277 -15.067 24.436 1.00113.35 C -ATOM 72 O LEU A 22 28.466 -13.870 24.196 1.00114.27 O -ATOM 73 CB LEU A 22 25.801 -15.403 24.320 1.00 91.59 C -ATOM 74 CG LEU A 22 24.578 -15.380 23.400 1.00 90.26 C -ATOM 75 CD1 LEU A 22 24.470 -16.640 22.556 1.00 96.31 C -ATOM 76 CD2 LEU A 22 23.318 -15.191 24.229 1.00100.59 C -ATOM 77 N GLU A 23 29.032 -15.753 25.295 1.00112.66 N -ATOM 78 CA GLU A 23 30.129 -15.103 26.001 1.00118.97 C -ATOM 79 C GLU A 23 31.245 -14.687 25.048 1.00123.27 C -ATOM 80 O GLU A 23 31.926 -13.685 25.294 1.00126.24 O -ATOM 81 CB GLU A 23 30.668 -16.034 27.087 1.00127.37 C -ATOM 82 CG GLU A 23 29.592 -16.852 27.798 1.00131.28 C -ATOM 83 CD GLU A 23 29.344 -16.400 29.226 1.00145.86 C -ATOM 84 OE1 GLU A 23 29.630 -15.225 29.541 1.00154.33 O -ATOM 85 OE2 GLU A 23 28.867 -17.224 30.037 1.00146.95 O -ATOM 86 N ASP A 24 31.444 -15.434 23.957 1.00127.49 N -ATOM 87 CA ASP A 24 32.505 -15.100 23.011 1.00120.03 C -ATOM 88 C ASP A 24 32.197 -13.829 22.233 1.00117.61 C -ATOM 89 O ASP A 24 33.121 -13.095 21.861 1.00120.02 O -ATOM 90 CB ASP A 24 32.729 -16.256 22.037 1.00116.46 C -ATOM 91 CG ASP A 24 33.631 -17.327 22.602 1.00124.51 C -ATOM 92 OD1 ASP A 24 34.703 -16.978 23.141 1.00128.03 O -ATOM 93 OD2 ASP A 24 33.268 -18.519 22.506 1.00123.15 O -ATOM 94 N LEU A 25 30.920 -13.556 21.972 1.00110.50 N -ATOM 95 CA LEU A 25 30.513 -12.457 21.107 1.00107.57 C -ATOM 96 C LEU A 25 30.144 -11.194 21.870 1.00102.37 C -ATOM 97 O LEU A 25 29.796 -10.190 21.239 1.00 97.43 O -ATOM 98 CB LEU A 25 29.328 -12.884 20.234 1.00105.44 C -ATOM 99 CG LEU A 25 29.544 -14.101 19.337 1.00104.37 C -ATOM 100 CD1 LEU A 25 28.293 -14.381 18.528 1.00106.31 C -ATOM 101 CD2 LEU A 25 30.739 -13.888 18.424 1.00106.23 C -ATOM 102 N VAL A 26 30.199 -11.215 23.198 1.00104.79 N -ATOM 103 CA VAL A 26 29.836 -10.059 24.007 1.00105.32 C -ATOM 104 C VAL A 26 31.102 -9.336 24.437 1.00105.65 C -ATOM 105 O VAL A 26 32.102 -9.963 24.809 1.00109.40 O -ATOM 106 CB VAL A 26 28.990 -10.463 25.230 1.00100.15 C -ATOM 107 CG1 VAL A 26 29.702 -11.519 26.053 1.00105.29 C -ATOM 108 CG2 VAL A 26 28.701 -9.245 26.079 1.00100.63 C -ATOM 109 N PHE A 27 31.060 -8.010 24.379 1.00 98.44 N -ATOM 110 CA PHE A 27 32.167 -7.173 24.827 1.00106.08 C -ATOM 111 C PHE A 27 32.182 -7.173 26.352 1.00103.32 C -ATOM 112 O PHE A 27 31.446 -6.420 26.995 1.00105.78 O -ATOM 113 CB PHE A 27 32.006 -5.774 24.248 1.00102.28 C -ATOM 114 CG PHE A 27 31.691 -5.775 22.781 1.00 98.91 C -ATOM 115 CD1 PHE A 27 32.511 -6.449 21.890 1.00101.63 C -ATOM 116 CD2 PHE A 27 30.558 -5.145 22.294 1.00103.39 C -ATOM 117 CE1 PHE A 27 32.226 -6.471 20.541 1.00 94.64 C -ATOM 118 CE2 PHE A 27 30.263 -5.166 20.942 1.00 97.79 C -ATOM 119 CZ PHE A 27 31.101 -5.830 20.065 1.00 89.81 C -ATOM 120 N THR A 28 33.033 -8.029 26.933 1.00100.87 N -ATOM 121 CA THR A 28 32.969 -8.308 28.368 1.00107.91 C -ATOM 122 C THR A 28 33.105 -7.041 29.205 1.00106.57 C -ATOM 123 O THR A 28 32.412 -6.882 30.217 1.00109.33 O -ATOM 124 CB THR A 28 34.050 -9.317 28.769 1.00101.51 C -ATOM 125 OG1 THR A 28 35.286 -8.995 28.117 1.00104.13 O -ATOM 126 CG2 THR A 28 33.629 -10.740 28.400 1.00 99.47 C -ATOM 127 N GLN A 29 33.988 -6.126 28.802 1.00107.99 N -ATOM 128 CA GLN A 29 34.188 -4.914 29.591 1.00114.40 C -ATOM 129 C GLN A 29 32.924 -4.067 29.629 1.00107.09 C -ATOM 130 O GLN A 29 32.501 -3.608 30.698 1.00103.36 O -ATOM 131 CB GLN A 29 35.357 -4.098 29.038 1.00126.47 C -ATOM 132 CG GLN A 29 35.456 -2.700 29.644 1.00132.36 C -ATOM 133 CD GLN A 29 36.864 -2.130 29.612 1.00136.59 C -ATOM 134 OE1 GLN A 29 37.842 -2.866 29.485 1.00142.17 O -ATOM 135 NE2 GLN A 29 36.971 -0.810 29.734 1.00136.31 N -ATOM 136 N GLY A 30 32.310 -3.840 28.471 1.00110.31 N -ATOM 137 CA GLY A 30 31.184 -2.934 28.391 1.00109.55 C -ATOM 138 C GLY A 30 31.604 -1.498 28.625 1.00112.18 C -ATOM 139 O GLY A 30 32.731 -1.237 29.061 1.00119.53 O -ATOM 140 N SER A 31 30.714 -0.555 28.321 1.00110.33 N -ATOM 141 CA SER A 31 30.987 0.874 28.462 1.00119.22 C -ATOM 142 C SER A 31 32.189 1.309 27.629 1.00125.49 C -ATOM 143 O SER A 31 32.125 2.331 26.938 1.00126.66 O -ATOM 144 CB SER A 31 31.200 1.248 29.934 1.00126.68 C -ATOM 145 OG SER A 31 31.490 2.630 30.081 1.00121.72 O -ATOM 146 N HIS A 32 33.286 0.548 27.679 1.00135.25 N -ATOM 147 CA HIS A 32 34.513 0.895 26.973 1.00143.59 C -ATOM 148 C HIS A 32 35.191 -0.356 26.411 1.00143.06 C -ATOM 149 O HIS A 32 36.293 -0.736 26.804 1.00141.52 O -ATOM 150 CB HIS A 32 35.451 1.671 27.891 1.00143.77 C -ATOM 151 CG HIS A 32 34.843 2.926 28.427 1.00149.24 C -ATOM 152 ND1 HIS A 32 34.591 4.024 27.634 1.00155.62 N -ATOM 153 CD2 HIS A 32 34.402 3.246 29.666 1.00149.13 C -ATOM 154 CE1 HIS A 32 34.042 4.975 28.366 1.00149.03 C -ATOM 155 NE2 HIS A 32 33.915 4.528 29.603 1.00150.70 N -ATOM 156 N PHE A 33 34.510 -1.011 25.473 1.00133.55 N -ATOM 157 CA PHE A 33 35.152 -1.984 24.596 1.00118.62 C -ATOM 158 C PHE A 33 35.896 -1.186 23.538 1.00120.81 C -ATOM 159 O PHE A 33 35.297 -0.694 22.578 1.00129.43 O -ATOM 160 CB PHE A 33 34.129 -2.923 23.970 1.00115.08 C -ATOM 161 CG PHE A 33 34.694 -3.809 22.898 1.00113.19 C -ATOM 162 CD1 PHE A 33 35.492 -4.895 23.225 1.00113.07 C -ATOM 163 CD2 PHE A 33 34.429 -3.556 21.561 1.00108.47 C -ATOM 164 CE1 PHE A 33 36.014 -5.713 22.237 1.00117.20 C -ATOM 165 CE2 PHE A 33 34.948 -4.367 20.568 1.00107.10 C -ATOM 166 CZ PHE A 33 35.742 -5.448 20.906 1.00110.23 C -ATOM 167 N MET A 34 37.205 -1.050 23.720 1.00121.81 N -ATOM 168 CA MET A 34 38.026 -0.205 22.859 1.00113.36 C -ATOM 169 C MET A 34 38.086 -0.814 21.465 1.00113.51 C -ATOM 170 O MET A 34 38.856 -1.742 21.207 1.00112.06 O -ATOM 171 CB MET A 34 39.419 -0.042 23.453 1.00116.73 C -ATOM 172 CG MET A 34 40.289 0.937 22.698 1.00113.62 C -ATOM 173 SD MET A 34 40.894 2.287 23.721 1.00116.12 S -ATOM 174 CE MET A 34 41.800 3.242 22.509 1.00114.35 C -ATOM 175 N ALA A 35 37.247 -0.306 20.561 1.00114.90 N -ATOM 176 CA ALA A 35 37.353 -0.686 19.160 1.00108.60 C -ATOM 177 C ALA A 35 38.432 0.121 18.452 1.00118.10 C -ATOM 178 O ALA A 35 39.028 -0.360 17.482 1.00122.22 O -ATOM 179 CB ALA A 35 36.006 -0.509 18.459 1.00105.40 C -ATOM 180 N ASN A 36 38.701 1.332 18.931 1.00111.33 N -ATOM 181 CA ASN A 36 39.766 2.157 18.377 1.00110.41 C -ATOM 182 C ASN A 36 41.119 1.538 18.708 1.00123.34 C -ATOM 183 O ASN A 36 41.490 1.436 19.881 1.00123.66 O -ATOM 184 CB ASN A 36 39.665 3.572 18.941 1.00109.56 C -ATOM 185 CG ASN A 36 40.555 4.559 18.212 1.00120.10 C -ATOM 186 OD1 ASN A 36 40.840 4.398 17.027 1.00130.08 O -ATOM 187 ND2 ASN A 36 40.999 5.589 18.922 1.00117.21 N -ATOM 188 N LYS A 37 41.856 1.116 17.677 1.00139.39 N -ATOM 189 CA LYS A 37 43.161 0.501 17.908 1.00134.90 C -ATOM 190 C LYS A 37 44.133 1.503 18.514 1.00137.02 C -ATOM 191 O LYS A 37 44.795 1.217 19.520 1.00142.81 O -ATOM 192 CB LYS A 37 43.716 -0.067 16.601 1.00136.90 C -ATOM 193 CG LYS A 37 42.902 -1.221 16.038 1.00151.14 C -ATOM 194 CD LYS A 37 43.545 -1.805 14.792 1.00162.17 C -ATOM 195 CE LYS A 37 42.717 -2.953 14.234 1.00169.65 C -ATOM 196 NZ LYS A 37 43.332 -3.550 13.015 1.00168.86 N -ATOM 197 N ARG A 38 44.226 2.688 17.919 1.00123.71 N -ATOM 198 CA ARG A 38 45.106 3.737 18.406 1.00131.38 C -ATOM 199 C ARG A 38 44.419 5.082 18.243 1.00121.56 C -ATOM 200 O ARG A 38 43.763 5.335 17.230 1.00116.35 O -ATOM 201 CB ARG A 38 46.453 3.727 17.665 1.00142.94 C -ATOM 202 CG ARG A 38 47.426 2.671 18.177 1.00148.45 C -ATOM 203 CD ARG A 38 48.261 2.065 17.055 1.00155.77 C -ATOM 204 NE ARG A 38 49.041 0.924 17.523 1.00155.28 N -ATOM 205 CZ ARG A 38 49.624 0.034 16.730 1.00149.96 C -ATOM 206 NH1 ARG A 38 49.535 0.117 15.412 1.00144.52 N -ATOM 207 NH2 ARG A 38 50.310 -0.968 17.274 1.00143.03 N -ATOM 208 N CYS A 39 44.564 5.931 19.254 1.00122.53 N -ATOM 209 CA CYS A 39 44.036 7.287 19.214 1.00120.23 C -ATOM 210 C CYS A 39 45.074 8.217 18.601 1.00126.54 C -ATOM 211 O CYS A 39 46.205 8.300 19.090 1.00136.04 O -ATOM 212 CB CYS A 39 43.658 7.766 20.614 1.00111.72 C -ATOM 213 SG CYS A 39 43.152 9.497 20.663 1.00113.21 S -ATOM 214 N GLN A 40 44.688 8.916 17.537 1.00124.29 N -ATOM 215 CA GLN A 40 45.558 9.909 16.913 1.00129.91 C -ATOM 216 C GLN A 40 45.493 11.188 17.738 1.00128.37 C -ATOM 217 O GLN A 40 44.505 11.925 17.691 1.00125.22 O -ATOM 218 CB GLN A 40 45.151 10.153 15.463 1.00131.56 C -ATOM 219 CG GLN A 40 46.011 9.422 14.439 1.00136.53 C -ATOM 220 CD GLN A 40 47.133 10.286 13.885 1.00145.65 C -ATOM 221 OE1 GLN A 40 46.951 10.999 12.897 1.00147.93 O -ATOM 222 NE2 GLN A 40 48.301 10.223 14.519 1.00147.75 N -ATOM 223 N LEU A 41 46.549 11.441 18.504 1.00132.62 N -ATOM 224 CA LEU A 41 46.617 12.646 19.315 1.00129.64 C -ATOM 225 C LEU A 41 46.612 13.878 18.413 1.00129.58 C -ATOM 226 O LEU A 41 47.285 13.891 17.375 1.00125.43 O -ATOM 227 CB LEU A 41 47.866 12.627 20.206 1.00136.13 C -ATOM 228 CG LEU A 41 49.302 12.722 19.662 1.00146.33 C -ATOM 229 CD1 LEU A 41 50.289 12.556 20.811 1.00139.12 C -ATOM 230 CD2 LEU A 41 49.621 11.723 18.550 1.00139.72 C -ATOM 231 N PRO A 42 45.857 14.918 18.763 1.00134.23 N -ATOM 232 CA PRO A 42 45.721 16.076 17.870 1.00128.81 C -ATOM 233 C PRO A 42 47.040 16.815 17.701 1.00133.49 C -ATOM 234 O PRO A 42 48.037 16.544 18.372 1.00145.83 O -ATOM 235 CB PRO A 42 44.682 16.955 18.575 1.00125.86 C -ATOM 236 CG PRO A 42 44.004 16.051 19.566 1.00124.78 C -ATOM 237 CD PRO A 42 45.046 15.061 19.982 1.00133.42 C -ATOM 238 N ASP A 43 47.030 17.772 16.777 1.00126.14 N -ATOM 239 CA ASP A 43 48.191 18.629 16.580 1.00137.11 C -ATOM 240 C ASP A 43 48.384 19.530 17.792 1.00143.46 C -ATOM 241 O ASP A 43 47.417 20.020 18.383 1.00139.04 O -ATOM 242 CB ASP A 43 48.032 19.478 15.316 1.00139.22 C -ATOM 243 CG ASP A 43 48.245 18.681 14.039 1.00130.41 C -ATOM 244 OD1 ASP A 43 48.878 17.605 14.097 1.00131.38 O -ATOM 245 OD2 ASP A 43 47.784 19.143 12.972 1.00119.50 O -ATOM 246 N GLY A 44 49.644 19.749 18.161 1.00150.44 N -ATOM 247 CA GLY A 44 49.959 20.521 19.347 1.00156.70 C -ATOM 248 C GLY A 44 50.011 19.668 20.596 1.00160.80 C -ATOM 249 O GLY A 44 49.599 20.105 21.674 1.00164.85 O -ATOM 250 N SER A 45 50.517 18.446 20.462 1.00158.37 N -ATOM 251 CA SER A 45 50.549 17.479 21.549 1.00167.99 C -ATOM 252 C SER A 45 51.986 17.260 21.996 1.00177.68 C -ATOM 253 O SER A 45 52.856 16.957 21.172 1.00179.16 O -ATOM 254 CB SER A 45 49.929 16.152 21.109 1.00159.74 C -ATOM 255 OG SER A 45 50.614 15.634 19.980 1.00160.24 O -ATOM 256 N PHE A 46 52.229 17.410 23.297 1.00185.33 N -ATOM 257 CA PHE A 46 53.532 17.136 23.885 1.00192.93 C -ATOM 258 C PHE A 46 53.359 16.230 25.095 1.00191.09 C -ATOM 259 O PHE A 46 52.398 16.372 25.856 1.00188.52 O -ATOM 260 CB PHE A 46 54.275 18.432 24.281 1.00201.60 C -ATOM 261 CG PHE A 46 53.533 19.302 25.267 1.00199.09 C -ATOM 262 CD1 PHE A 46 53.700 19.127 26.629 1.00197.27 C -ATOM 263 CD2 PHE A 46 52.696 20.316 24.829 1.00196.40 C -ATOM 264 CE1 PHE A 46 53.031 19.930 27.533 1.00203.65 C -ATOM 265 CE2 PHE A 46 52.025 21.125 25.732 1.00196.42 C -ATOM 266 CZ PHE A 46 52.198 20.933 27.084 1.00200.13 C -ATOM 267 N ARG A 47 54.294 15.298 25.262 1.00165.39 N -ATOM 268 CA ARG A 47 54.266 14.320 26.347 1.00163.22 C -ATOM 269 C ARG A 47 55.505 14.535 27.213 1.00161.92 C -ATOM 270 O ARG A 47 56.608 14.118 26.844 1.00158.78 O -ATOM 271 CB ARG A 47 54.203 12.895 25.796 1.00149.08 C -ATOM 272 CG ARG A 47 53.007 12.639 24.888 1.00141.08 C -ATOM 273 CD ARG A 47 53.016 11.230 24.305 1.00135.91 C -ATOM 274 NE ARG A 47 52.632 10.216 25.281 1.00141.13 N -ATOM 275 CZ ARG A 47 52.310 8.966 24.972 1.00131.57 C -ATOM 276 NH1 ARG A 47 52.306 8.542 23.718 1.00132.70 N -ATOM 277 NH2 ARG A 47 51.980 8.121 25.945 1.00115.41 N -ATOM 278 N ARG A 48 55.322 15.190 28.361 1.00162.67 N -ATOM 279 CA ARG A 48 56.400 15.459 29.312 1.00160.29 C -ATOM 280 C ARG A 48 56.393 14.351 30.359 1.00158.61 C -ATOM 281 O ARG A 48 55.550 14.340 31.259 1.00163.52 O -ATOM 282 CB ARG A 48 56.230 16.825 29.968 1.00162.68 C -ATOM 283 CG ARG A 48 56.173 18.005 29.016 1.00169.27 C -ATOM 284 CD ARG A 48 55.839 19.273 29.787 1.00168.70 C -ATOM 285 NE ARG A 48 55.821 20.457 28.936 1.00172.76 N -ATOM 286 CZ ARG A 48 55.427 21.659 29.333 1.00168.62 C -ATOM 287 NH1 ARG A 48 55.008 21.877 30.569 1.00166.07 N -ATOM 288 NH2 ARG A 48 55.452 22.668 28.467 1.00166.62 N -ATOM 289 N GLN A 49 57.339 13.423 30.243 1.00157.85 N -ATOM 290 CA GLN A 49 57.444 12.324 31.191 1.00157.46 C -ATOM 291 C GLN A 49 58.150 12.773 32.463 1.00156.99 C -ATOM 292 O GLN A 49 59.155 13.486 32.417 1.00160.83 O -ATOM 293 CB GLN A 49 58.193 11.144 30.569 1.00158.94 C -ATOM 294 CG GLN A 49 57.458 10.485 29.411 1.00163.53 C -ATOM 295 CD GLN A 49 58.236 9.338 28.785 1.00177.20 C -ATOM 296 OE1 GLN A 49 59.453 9.236 28.940 1.00185.33 O -ATOM 297 NE2 GLN A 49 57.530 8.467 28.070 1.00177.10 N -ATOM 298 N ARG A 50 57.613 12.346 33.604 1.00168.12 N -ATOM 299 CA ARG A 50 58.207 12.631 34.904 1.00175.71 C -ATOM 300 C ARG A 50 58.230 11.379 35.769 1.00180.51 C -ATOM 301 O ARG A 50 58.162 11.468 36.998 1.00173.72 O -ATOM 302 CB ARG A 50 57.461 13.757 35.621 1.00172.72 C -ATOM 303 CG ARG A 50 57.897 15.159 35.214 1.00176.38 C -ATOM 304 CD ARG A 50 56.921 15.811 34.241 1.00174.15 C -ATOM 305 NE ARG A 50 56.151 16.876 34.876 1.00177.59 N -ATOM 306 CZ ARG A 50 56.352 18.174 34.685 1.00172.12 C -ATOM 307 NH1 ARG A 50 57.280 18.616 33.855 1.00163.62 N -ATOM 308 NH2 ARG A 50 55.599 19.050 35.342 1.00176.44 N -ATOM 309 N LYS A 51 58.333 10.205 35.142 1.00200.99 N -ATOM 310 CA LYS A 51 58.158 8.931 35.835 1.00201.86 C -ATOM 311 C LYS A 51 56.858 8.920 36.641 1.00204.64 C -ATOM 312 O LYS A 51 56.884 9.080 37.863 1.00204.58 O -ATOM 313 CB LYS A 51 59.358 8.652 36.740 1.00210.61 C -ATOM 314 CG LYS A 51 59.409 7.250 37.328 1.00209.59 C -ATOM 315 CD LYS A 51 60.623 7.084 38.230 1.00222.21 C -ATOM 316 CE LYS A 51 60.641 5.707 38.861 1.00227.74 C -ATOM 317 NZ LYS A 51 61.802 5.551 39.776 1.00236.64 N -ATOM 318 N GLY A 52 55.713 8.733 35.979 1.00190.34 N -ATOM 319 CA GLY A 52 54.415 8.979 36.607 1.00170.95 C -ATOM 320 C GLY A 52 54.156 10.465 36.458 1.00176.03 C -ATOM 321 O GLY A 52 55.113 11.159 36.127 1.00188.05 O -ATOM 322 N TYR A 53 52.954 11.003 36.688 1.00185.77 N -ATOM 323 CA TYR A 53 52.754 12.457 36.586 1.00192.99 C -ATOM 324 C TYR A 53 53.029 12.971 35.165 1.00198.59 C -ATOM 325 O TYR A 53 53.314 14.152 34.963 1.00204.56 O -ATOM 326 CB TYR A 53 53.619 13.187 37.634 1.00190.41 C -ATOM 327 CG TYR A 53 53.519 14.706 37.693 1.00198.55 C -ATOM 328 CD1 TYR A 53 52.327 15.340 38.018 1.00198.13 C -ATOM 329 CD2 TYR A 53 54.636 15.507 37.450 1.00201.53 C -ATOM 330 CE1 TYR A 53 52.242 16.735 38.083 1.00203.83 C -ATOM 331 CE2 TYR A 53 54.558 16.898 37.517 1.00200.19 C -ATOM 332 CZ TYR A 53 53.361 17.499 37.831 1.00205.27 C -ATOM 333 OH TYR A 53 53.290 18.867 37.892 1.00207.10 O -ATOM 334 N GLU A 54 52.921 12.088 34.171 1.00176.41 N -ATOM 335 CA GLU A 54 53.084 12.452 32.770 1.00160.45 C -ATOM 336 C GLU A 54 51.980 13.412 32.340 1.00156.86 C -ATOM 337 O GLU A 54 50.921 13.494 32.963 1.00162.71 O -ATOM 338 CB GLU A 54 53.061 11.201 31.893 1.00149.27 C -ATOM 339 CG GLU A 54 54.072 10.141 32.308 1.00154.01 C -ATOM 340 CD GLU A 54 53.759 8.771 31.730 1.00144.39 C -ATOM 341 OE1 GLU A 54 53.309 8.699 30.565 1.00133.10 O -ATOM 342 OE2 GLU A 54 53.957 7.766 32.446 1.00150.67 O -ATOM 343 N GLU A 55 52.235 14.143 31.253 1.00160.71 N -ATOM 344 CA GLU A 55 51.319 15.186 30.785 1.00159.03 C -ATOM 345 C GLU A 55 51.227 15.119 29.262 1.00161.96 C -ATOM 346 O GLU A 55 51.980 15.794 28.554 1.00162.80 O -ATOM 347 CB GLU A 55 51.778 16.556 31.255 1.00167.62 C -ATOM 348 CG GLU A 55 51.687 16.736 32.757 1.00174.46 C -ATOM 349 CD GLU A 55 52.172 18.091 33.210 1.00189.43 C -ATOM 350 OE1 GLU A 55 52.736 18.831 32.375 1.00194.44 O -ATOM 351 OE2 GLU A 55 51.988 18.412 34.402 1.00194.21 O -ATOM 352 N VAL A 56 50.290 14.309 28.768 1.00162.87 N -ATOM 353 CA VAL A 56 49.958 14.281 27.350 1.00155.61 C -ATOM 354 C VAL A 56 48.987 15.420 27.091 1.00157.97 C -ATOM 355 O VAL A 56 47.767 15.246 27.187 1.00150.81 O -ATOM 356 CB VAL A 56 49.346 12.933 26.936 1.00144.79 C -ATOM 357 CG1 VAL A 56 49.173 12.888 25.428 1.00145.04 C -ATOM 358 CG2 VAL A 56 50.206 11.780 27.428 1.00139.91 C -ATOM 359 N HIS A 57 49.518 16.590 26.766 1.00189.74 N -ATOM 360 CA HIS A 57 48.758 17.829 26.800 1.00187.35 C -ATOM 361 C HIS A 57 48.441 18.254 25.368 1.00183.26 C -ATOM 362 O HIS A 57 49.350 18.387 24.536 1.00188.31 O -ATOM 363 CB HIS A 57 49.567 18.892 27.545 1.00195.14 C -ATOM 364 CG HIS A 57 48.767 20.055 28.055 1.00196.47 C -ATOM 365 ND1 HIS A 57 49.189 20.830 29.115 1.00203.34 N -ATOM 366 CD2 HIS A 57 47.598 20.596 27.638 1.00190.10 C -ATOM 367 CE1 HIS A 57 48.308 21.789 29.338 1.00199.07 C -ATOM 368 NE2 HIS A 57 47.332 21.669 28.457 1.00191.59 N -ATOM 369 N VAL A 58 47.155 18.425 25.074 1.00165.28 N -ATOM 370 CA VAL A 58 46.704 18.874 23.757 1.00159.94 C -ATOM 371 C VAL A 58 46.136 20.279 23.927 1.00154.95 C -ATOM 372 O VAL A 58 45.690 20.633 25.028 1.00158.75 O -ATOM 373 CB VAL A 58 45.675 17.902 23.150 1.00149.49 C -ATOM 374 CG1 VAL A 58 45.852 16.508 23.732 1.00148.81 C -ATOM 375 CG2 VAL A 58 44.252 18.408 23.349 1.00138.93 C -ATOM 376 N PRO A 59 46.142 21.115 22.889 1.00156.88 N -ATOM 377 CA PRO A 59 45.733 22.511 23.065 1.00151.56 C -ATOM 378 C PRO A 59 44.230 22.703 22.939 1.00152.52 C -ATOM 379 O PRO A 59 43.485 21.759 22.656 1.00143.56 O -ATOM 380 CB PRO A 59 46.484 23.224 21.935 1.00147.69 C -ATOM 381 CG PRO A 59 46.497 22.204 20.840 1.00154.59 C -ATOM 382 CD PRO A 59 46.591 20.849 21.511 1.00155.95 C -ATOM 383 N ALA A 60 43.781 23.934 23.152 1.00163.06 N -ATOM 384 CA ALA A 60 42.388 24.290 22.929 1.00157.44 C -ATOM 385 C ALA A 60 42.168 24.566 21.448 1.00152.56 C -ATOM 386 O ALA A 60 42.965 25.261 20.810 1.00153.42 O -ATOM 387 CB ALA A 60 42.007 25.511 23.768 1.00161.19 C -ATOM 388 N LEU A 61 41.093 24.019 20.896 1.00142.71 N -ATOM 389 CA LEU A 61 40.839 24.177 19.471 1.00135.34 C -ATOM 390 C LEU A 61 40.421 25.612 19.179 1.00141.15 C -ATOM 391 O LEU A 61 39.443 26.105 19.747 1.00143.05 O -ATOM 392 CB LEU A 61 39.773 23.186 19.015 1.00128.84 C -ATOM 393 CG LEU A 61 40.171 21.728 19.246 1.00126.20 C -ATOM 394 CD1 LEU A 61 39.158 20.788 18.621 1.00132.88 C -ATOM 395 CD2 LEU A 61 41.563 21.458 18.695 1.00113.26 C -ATOM 396 N LYS A 62 41.164 26.282 18.298 1.00136.77 N -ATOM 397 CA LYS A 62 40.950 27.702 18.055 1.00141.67 C -ATOM 398 C LYS A 62 39.560 27.937 17.452 1.00151.47 C -ATOM 399 O LYS A 62 38.969 27.026 16.857 1.00152.85 O -ATOM 400 CB LYS A 62 42.029 28.241 17.119 1.00138.21 C -ATOM 401 CG LYS A 62 43.440 27.974 17.604 1.00140.03 C -ATOM 402 CD LYS A 62 44.470 28.380 16.570 1.00135.23 C -ATOM 403 CE LYS A 62 45.871 28.107 17.079 1.00132.66 C -ATOM 404 NZ LYS A 62 46.908 28.466 16.079 1.00144.52 N -ATOM 405 N PRO A 63 39.001 29.138 17.607 1.00157.51 N -ATOM 406 CA PRO A 63 37.655 29.397 17.076 1.00156.19 C -ATOM 407 C PRO A 63 37.607 29.341 15.552 1.00163.06 C -ATOM 408 O PRO A 63 38.622 29.449 14.858 1.00159.87 O -ATOM 409 CB PRO A 63 37.337 30.807 17.586 1.00154.97 C -ATOM 410 CG PRO A 63 38.215 30.995 18.774 1.00151.86 C -ATOM 411 CD PRO A 63 39.479 30.247 18.455 1.00153.25 C -ATOM 412 N LYS A 64 36.392 29.170 15.038 1.00154.07 N -ATOM 413 CA LYS A 64 36.092 29.064 13.618 1.00149.43 C -ATOM 414 C LYS A 64 35.225 30.235 13.161 1.00154.05 C -ATOM 415 O LYS A 64 34.550 30.870 13.980 1.00155.48 O -ATOM 416 CB LYS A 64 35.382 27.735 13.318 1.00141.83 C -ATOM 417 CG LYS A 64 36.326 26.551 13.172 1.00136.78 C -ATOM 418 CD LYS A 64 37.353 26.798 12.070 1.00134.10 C -ATOM 419 CE LYS A 64 38.292 25.612 11.910 1.00115.34 C -ATOM 420 NZ LYS A 64 39.617 26.017 11.355 1.00105.67 N -ATOM 421 N PRO A 65 35.218 30.555 11.864 1.00156.58 N -ATOM 422 CA PRO A 65 34.499 31.744 11.387 1.00153.25 C -ATOM 423 C PRO A 65 33.001 31.499 11.210 1.00153.98 C -ATOM 424 O PRO A 65 32.484 30.405 11.427 1.00153.94 O -ATOM 425 CB PRO A 65 35.172 32.032 10.043 1.00153.99 C -ATOM 426 CG PRO A 65 35.578 30.693 9.553 1.00155.05 C -ATOM 427 CD PRO A 65 36.010 29.935 10.783 1.00154.44 C -ATOM 428 N PHE A 66 32.304 32.565 10.806 1.00161.27 N -ATOM 429 CA PHE A 66 30.869 32.556 10.539 1.00164.45 C -ATOM 430 C PHE A 66 30.563 32.602 9.045 1.00164.61 C -ATOM 431 O PHE A 66 29.517 33.116 8.641 1.00167.33 O -ATOM 432 CB PHE A 66 30.186 33.738 11.224 1.00163.62 C -ATOM 433 CG PHE A 66 29.756 33.476 12.637 1.00161.31 C -ATOM 434 CD1 PHE A 66 28.725 32.595 12.910 1.00162.76 C -ATOM 435 CD2 PHE A 66 30.353 34.147 13.689 1.00156.80 C -ATOM 436 CE1 PHE A 66 28.315 32.368 14.207 1.00160.32 C -ATOM 437 CE2 PHE A 66 29.947 33.924 14.989 1.00152.24 C -ATOM 438 CZ PHE A 66 28.929 33.033 15.249 1.00154.00 C -ATOM 439 N GLY A 67 31.466 32.075 8.220 1.00161.00 N -ATOM 440 CA GLY A 67 31.424 32.252 6.780 1.00166.78 C -ATOM 441 C GLY A 67 30.101 32.006 6.079 1.00173.20 C -ATOM 442 O GLY A 67 29.452 32.953 5.624 1.00174.04 O -ATOM 443 N SER A 68 29.692 30.740 5.979 1.00175.60 N -ATOM 444 CA SER A 68 28.545 30.350 5.156 1.00176.67 C -ATOM 445 C SER A 68 27.245 30.632 5.906 1.00180.66 C -ATOM 446 O SER A 68 26.618 29.746 6.496 1.00183.17 O -ATOM 447 CB SER A 68 28.652 28.884 4.755 1.00178.76 C -ATOM 448 OG SER A 68 29.747 28.668 3.880 1.00174.18 O -ATOM 449 N GLU A 69 26.847 31.908 5.892 1.00180.52 N -ATOM 450 CA GLU A 69 25.553 32.360 6.404 1.00186.82 C -ATOM 451 C GLU A 69 25.405 32.123 7.906 1.00185.67 C -ATOM 452 O GLU A 69 24.437 32.585 8.520 1.00183.80 O -ATOM 453 CB GLU A 69 24.418 31.678 5.622 1.00191.13 C -ATOM 454 CG GLU A 69 22.996 32.165 5.926 1.00195.57 C -ATOM 455 CD GLU A 69 22.748 33.611 5.526 1.00198.21 C -ATOM 456 OE1 GLU A 69 23.527 34.160 4.719 1.00202.37 O -ATOM 457 OE2 GLU A 69 21.763 34.199 6.021 1.00194.06 O -ATOM 458 N GLU A 70 26.365 31.425 8.512 1.00181.95 N -ATOM 459 CA GLU A 70 26.297 31.136 9.937 1.00176.38 C -ATOM 460 C GLU A 70 26.234 32.427 10.741 1.00181.27 C -ATOM 461 O GLU A 70 26.954 33.391 10.465 1.00179.62 O -ATOM 462 CB GLU A 70 27.502 30.302 10.369 1.00169.07 C -ATOM 463 CG GLU A 70 27.521 28.902 9.786 1.00169.82 C -ATOM 464 CD GLU A 70 28.717 28.102 10.253 1.00166.42 C -ATOM 465 OE1 GLU A 70 29.639 28.704 10.843 1.00162.82 O -ATOM 466 OE2 GLU A 70 28.734 26.872 10.033 1.00168.12 O -ATOM 467 N GLN A 71 25.355 32.438 11.739 1.00195.03 N -ATOM 468 CA GLN A 71 25.078 33.628 12.528 1.00195.56 C -ATOM 469 C GLN A 71 24.305 33.218 13.769 1.00192.04 C -ATOM 470 O GLN A 71 23.446 32.333 13.708 1.00186.72 O -ATOM 471 CB GLN A 71 24.274 34.659 11.720 1.00197.15 C -ATOM 472 CG GLN A 71 23.865 35.906 12.499 1.00199.60 C -ATOM 473 CD GLN A 71 25.039 36.817 12.797 1.00202.34 C -ATOM 474 OE1 GLN A 71 26.100 36.692 12.188 1.00206.24 O -ATOM 475 NE2 GLN A 71 24.854 37.742 13.733 1.00203.85 N -ATOM 476 N LEU A 72 24.621 33.858 14.889 1.00164.82 N -ATOM 477 CA LEU A 72 23.820 33.703 16.097 1.00156.40 C -ATOM 478 C LEU A 72 22.465 34.360 15.866 1.00155.14 C -ATOM 479 O LEU A 72 22.364 35.590 15.801 1.00158.70 O -ATOM 480 CB LEU A 72 24.541 34.314 17.294 1.00149.77 C -ATOM 481 CG LEU A 72 25.903 33.719 17.669 1.00143.07 C -ATOM 482 CD1 LEU A 72 26.274 34.110 19.094 1.00136.00 C -ATOM 483 CD2 LEU A 72 25.931 32.204 17.496 1.00137.27 C -ATOM 484 N LEU A 73 21.428 33.545 15.725 1.00160.67 N -ATOM 485 CA LEU A 73 20.120 34.064 15.352 1.00158.13 C -ATOM 486 C LEU A 73 19.530 34.882 16.494 1.00161.77 C -ATOM 487 O LEU A 73 19.578 34.449 17.651 1.00161.22 O -ATOM 488 CB LEU A 73 19.176 32.923 14.988 1.00150.95 C -ATOM 489 CG LEU A 73 18.055 33.273 14.014 1.00149.61 C -ATOM 490 CD1 LEU A 73 18.472 32.912 12.598 1.00152.11 C -ATOM 491 CD2 LEU A 73 16.764 32.582 14.403 1.00153.57 C -ATOM 492 N PRO A 74 18.982 36.063 16.218 1.00160.91 N -ATOM 493 CA PRO A 74 18.297 36.814 17.274 1.00166.38 C -ATOM 494 C PRO A 74 17.045 36.080 17.722 1.00170.25 C -ATOM 495 O PRO A 74 16.357 35.442 16.922 1.00172.79 O -ATOM 496 CB PRO A 74 17.953 38.150 16.599 1.00167.50 C -ATOM 497 CG PRO A 74 18.833 38.217 15.384 1.00166.89 C -ATOM 498 CD PRO A 74 19.014 36.799 14.946 1.00165.65 C -ATOM 499 N VAL A 75 16.760 36.165 19.023 1.00162.39 N -ATOM 500 CA VAL A 75 15.560 35.528 19.556 1.00162.78 C -ATOM 501 C VAL A 75 14.308 36.164 18.966 1.00170.66 C -ATOM 502 O VAL A 75 13.286 35.491 18.781 1.00169.85 O -ATOM 503 CB VAL A 75 15.575 35.589 21.096 1.00153.25 C -ATOM 504 CG1 VAL A 75 14.263 35.081 21.676 1.00151.95 C -ATOM 505 CG2 VAL A 75 16.739 34.774 21.631 1.00148.08 C -ATOM 506 N GLU A 76 14.370 37.457 18.637 1.00177.07 N -ATOM 507 CA GLU A 76 13.239 38.112 17.986 1.00179.53 C -ATOM 508 C GLU A 76 13.012 37.570 16.579 1.00181.40 C -ATOM 509 O GLU A 76 11.880 37.600 16.080 1.00179.38 O -ATOM 510 CB GLU A 76 13.462 39.625 17.948 1.00180.52 C -ATOM 511 CG GLU A 76 12.233 40.435 17.561 1.00181.69 C -ATOM 512 CD GLU A 76 12.481 41.931 17.616 1.00183.85 C -ATOM 513 OE1 GLU A 76 13.659 42.335 17.714 1.00184.24 O -ATOM 514 OE2 GLU A 76 11.499 42.702 17.567 1.00179.42 O -ATOM 515 N LYS A 77 14.066 37.070 15.929 1.00168.80 N -ATOM 516 CA LYS A 77 13.926 36.509 14.590 1.00167.03 C -ATOM 517 C LYS A 77 13.218 35.159 14.601 1.00166.25 C -ATOM 518 O LYS A 77 12.664 34.754 13.573 1.00165.56 O -ATOM 519 CB LYS A 77 15.305 36.383 13.934 1.00160.25 C -ATOM 520 CG LYS A 77 15.275 35.977 12.468 1.00165.08 C -ATOM 521 CD LYS A 77 16.674 35.910 11.882 1.00169.21 C -ATOM 522 CE LYS A 77 16.664 35.283 10.495 1.00164.42 C -ATOM 523 NZ LYS A 77 18.041 35.093 9.959 1.00156.50 N -ATOM 524 N LEU A 78 13.211 34.465 15.743 1.00168.75 N -ATOM 525 CA LEU A 78 12.537 33.180 15.857 1.00163.97 C -ATOM 526 C LEU A 78 11.045 33.326 15.564 1.00165.06 C -ATOM 527 O LEU A 78 10.509 34.438 15.551 1.00166.23 O -ATOM 528 CB LEU A 78 12.734 32.605 17.261 1.00157.82 C -ATOM 529 CG LEU A 78 14.127 32.131 17.674 1.00154.73 C -ATOM 530 CD1 LEU A 78 14.147 31.786 19.154 1.00150.18 C -ATOM 531 CD2 LEU A 78 14.546 30.931 16.845 1.00152.38 C -ATOM 532 N PRO A 79 10.355 32.214 15.299 1.00161.53 N -ATOM 533 CA PRO A 79 8.889 32.250 15.286 1.00158.61 C -ATOM 534 C PRO A 79 8.363 32.840 16.588 1.00162.52 C -ATOM 535 O PRO A 79 8.876 32.554 17.672 1.00160.37 O -ATOM 536 CB PRO A 79 8.503 30.778 15.122 1.00148.94 C -ATOM 537 CG PRO A 79 9.643 30.194 14.359 1.00141.11 C -ATOM 538 CD PRO A 79 10.876 30.911 14.847 1.00151.46 C -ATOM 539 N LYS A 80 7.326 33.674 16.469 1.00162.12 N -ATOM 540 CA LYS A 80 6.960 34.575 17.560 1.00159.11 C -ATOM 541 C LYS A 80 6.602 33.822 18.837 1.00160.51 C -ATOM 542 O LYS A 80 6.957 34.257 19.938 1.00164.98 O -ATOM 543 CB LYS A 80 5.808 35.481 17.125 1.00162.21 C -ATOM 544 CG LYS A 80 6.201 36.486 16.052 1.00170.90 C -ATOM 545 CD LYS A 80 5.085 37.478 15.776 1.00172.80 C -ATOM 546 CE LYS A 80 5.531 38.538 14.781 1.00173.16 C -ATOM 547 NZ LYS A 80 4.466 39.543 14.518 1.00170.41 N -ATOM 548 N TYR A 81 5.903 32.691 18.719 1.00156.84 N -ATOM 549 CA TYR A 81 5.512 31.963 19.923 1.00154.65 C -ATOM 550 C TYR A 81 6.724 31.322 20.594 1.00156.09 C -ATOM 551 O TYR A 81 6.888 31.414 21.819 1.00150.17 O -ATOM 552 CB TYR A 81 4.443 30.919 19.591 1.00147.63 C -ATOM 553 CG TYR A 81 4.930 29.707 18.823 1.00145.44 C -ATOM 554 CD1 TYR A 81 5.145 29.765 17.453 1.00142.52 C -ATOM 555 CD2 TYR A 81 5.154 28.498 19.471 1.00143.41 C -ATOM 556 CE1 TYR A 81 5.583 28.653 16.751 1.00140.06 C -ATOM 557 CE2 TYR A 81 5.590 27.384 18.778 1.00133.57 C -ATOM 558 CZ TYR A 81 5.802 27.465 17.420 1.00133.64 C -ATOM 559 OH TYR A 81 6.236 26.352 16.733 1.00127.79 O -ATOM 560 N ALA A 82 7.605 30.704 19.803 1.00168.86 N -ATOM 561 CA ALA A 82 8.797 30.055 20.337 1.00164.56 C -ATOM 562 C ALA A 82 9.727 31.022 21.055 1.00164.36 C -ATOM 563 O ALA A 82 10.643 30.571 21.751 1.00158.01 O -ATOM 564 CB ALA A 82 9.555 29.348 19.211 1.00159.78 C -ATOM 565 N GLN A 83 9.518 32.332 20.905 1.00159.26 N -ATOM 566 CA GLN A 83 10.307 33.307 21.645 1.00155.84 C -ATOM 567 C GLN A 83 10.042 33.244 23.144 1.00155.17 C -ATOM 568 O GLN A 83 10.834 33.786 23.923 1.00144.91 O -ATOM 569 CB GLN A 83 10.019 34.717 21.126 1.00151.86 C -ATOM 570 CG GLN A 83 10.195 34.884 19.624 1.00156.29 C -ATOM 571 CD GLN A 83 9.822 36.276 19.149 1.00156.83 C -ATOM 572 OE1 GLN A 83 9.533 37.160 19.953 1.00153.93 O -ATOM 573 NE2 GLN A 83 9.824 36.475 17.836 1.00160.72 N -ATOM 574 N ALA A 84 8.952 32.594 23.565 1.00142.69 N -ATOM 575 CA ALA A 84 8.647 32.529 24.991 1.00137.91 C -ATOM 576 C ALA A 84 9.626 31.625 25.732 1.00141.43 C -ATOM 577 O ALA A 84 10.019 31.925 26.866 1.00142.25 O -ATOM 578 CB ALA A 84 7.211 32.051 25.199 1.00136.97 C -ATOM 579 N GLY A 85 10.032 30.516 25.110 1.00141.28 N -ATOM 580 CA GLY A 85 10.939 29.595 25.773 1.00138.43 C -ATOM 581 C GLY A 85 12.359 30.112 25.877 1.00139.60 C -ATOM 582 O GLY A 85 13.078 29.773 26.822 1.00136.18 O -ATOM 583 N PHE A 86 12.784 30.934 24.919 1.00140.84 N -ATOM 584 CA PHE A 86 14.135 31.476 24.899 1.00139.62 C -ATOM 585 C PHE A 86 14.238 32.844 25.557 1.00144.58 C -ATOM 586 O PHE A 86 15.242 33.537 25.357 1.00144.28 O -ATOM 587 CB PHE A 86 14.651 31.554 23.461 1.00138.28 C -ATOM 588 CG PHE A 86 15.106 30.237 22.914 1.00137.08 C -ATOM 589 CD1 PHE A 86 14.196 29.348 22.366 1.00133.22 C -ATOM 590 CD2 PHE A 86 16.444 29.883 22.953 1.00136.64 C -ATOM 591 CE1 PHE A 86 14.614 28.131 21.865 1.00124.84 C -ATOM 592 CE2 PHE A 86 16.868 28.669 22.451 1.00129.09 C -ATOM 593 CZ PHE A 86 15.952 27.790 21.907 1.00122.07 C -ATOM 594 N GLU A 87 13.231 33.252 26.326 1.00144.26 N -ATOM 595 CA GLU A 87 13.340 34.498 27.071 1.00144.88 C -ATOM 596 C GLU A 87 14.459 34.388 28.100 1.00143.24 C -ATOM 597 O GLU A 87 14.753 33.308 28.621 1.00142.82 O -ATOM 598 CB GLU A 87 12.015 34.839 27.754 1.00144.75 C -ATOM 599 CG GLU A 87 12.008 36.208 28.419 1.00140.84 C -ATOM 600 CD GLU A 87 10.730 36.487 29.173 1.00141.45 C -ATOM 601 OE1 GLU A 87 9.647 36.388 28.560 1.00151.72 O -ATOM 602 OE2 GLU A 87 10.812 36.796 30.381 1.00132.89 O -ATOM 603 N GLY A 88 15.091 35.523 28.391 1.00140.88 N -ATOM 604 CA GLY A 88 16.309 35.549 29.163 1.00142.18 C -ATOM 605 C GLY A 88 17.565 35.422 28.332 1.00147.27 C -ATOM 606 O GLY A 88 18.645 35.808 28.795 1.00147.75 O -ATOM 607 N PHE A 89 17.452 34.887 27.121 1.00149.75 N -ATOM 608 CA PHE A 89 18.536 34.852 26.152 1.00140.92 C -ATOM 609 C PHE A 89 18.209 35.839 25.042 1.00139.77 C -ATOM 610 O PHE A 89 17.082 35.855 24.536 1.00139.67 O -ATOM 611 CB PHE A 89 18.720 33.445 25.576 1.00137.08 C -ATOM 612 CG PHE A 89 18.905 32.375 26.619 1.00138.25 C -ATOM 613 CD1 PHE A 89 19.496 32.666 27.841 1.00141.18 C -ATOM 614 CD2 PHE A 89 18.488 31.076 26.376 1.00133.10 C -ATOM 615 CE1 PHE A 89 19.664 31.682 28.801 1.00136.40 C -ATOM 616 CE2 PHE A 89 18.653 30.087 27.330 1.00136.50 C -ATOM 617 CZ PHE A 89 19.242 30.391 28.545 1.00137.67 C -ATOM 618 N LYS A 90 19.181 36.674 24.682 1.00142.62 N -ATOM 619 CA LYS A 90 19.015 37.636 23.602 1.00142.25 C -ATOM 620 C LYS A 90 19.646 37.160 22.300 1.00144.57 C -ATOM 621 O LYS A 90 19.741 37.937 21.343 1.00140.65 O -ATOM 622 CB LYS A 90 19.589 38.993 24.013 1.00141.62 C -ATOM 623 CG LYS A 90 18.897 39.598 25.226 1.00137.72 C -ATOM 624 CD LYS A 90 17.390 39.665 25.022 1.00135.50 C -ATOM 625 CE LYS A 90 16.677 40.143 26.277 1.00127.22 C -ATOM 626 NZ LYS A 90 15.200 40.204 26.089 1.00115.70 N -ATOM 627 N THR A 91 20.074 35.903 22.248 1.00149.47 N -ATOM 628 CA THR A 91 20.606 35.282 21.042 1.00145.66 C -ATOM 629 C THR A 91 20.580 33.773 21.258 1.00146.02 C -ATOM 630 O THR A 91 20.151 33.288 22.308 1.00149.06 O -ATOM 631 CB THR A 91 22.019 35.784 20.730 1.00141.20 C -ATOM 632 OG1 THR A 91 22.432 35.287 19.453 1.00139.77 O -ATOM 633 CG2 THR A 91 23.002 35.312 21.794 1.00139.43 C -ATOM 634 N LEU A 92 21.040 33.028 20.258 1.00137.01 N -ATOM 635 CA LEU A 92 21.181 31.588 20.403 1.00134.00 C -ATOM 636 C LEU A 92 22.452 31.137 19.696 1.00134.56 C -ATOM 637 O LEU A 92 23.041 31.872 18.901 1.00139.40 O -ATOM 638 CB LEU A 92 19.944 30.836 19.879 1.00133.67 C -ATOM 639 CG LEU A 92 19.344 31.176 18.513 1.00135.23 C -ATOM 640 CD1 LEU A 92 20.151 30.548 17.394 1.00140.57 C -ATOM 641 CD2 LEU A 92 17.893 30.722 18.441 1.00126.03 C -ATOM 642 N ASN A 93 22.867 29.911 20.005 1.00121.40 N -ATOM 643 CA ASN A 93 24.142 29.390 19.538 1.00122.51 C -ATOM 644 C ASN A 93 24.115 29.159 18.024 1.00126.00 C -ATOM 645 O ASN A 93 23.069 29.211 17.370 1.00127.46 O -ATOM 646 CB ASN A 93 24.483 28.098 20.284 1.00117.16 C -ATOM 647 CG ASN A 93 25.973 27.884 20.430 1.00129.40 C -ATOM 648 OD1 ASN A 93 26.745 28.147 19.507 1.00130.91 O -ATOM 649 ND2 ASN A 93 26.388 27.406 21.597 1.00135.30 N -ATOM 650 N ARG A 94 25.303 28.917 17.464 1.00125.97 N -ATOM 651 CA ARG A 94 25.421 28.620 16.038 1.00132.10 C -ATOM 652 C ARG A 94 24.747 27.294 15.699 1.00130.66 C -ATOM 653 O ARG A 94 23.944 27.202 14.753 1.00131.17 O -ATOM 654 CB ARG A 94 26.900 28.591 15.651 1.00133.58 C -ATOM 655 CG ARG A 94 27.167 28.490 14.161 1.00144.00 C -ATOM 656 CD ARG A 94 28.661 28.610 13.902 1.00150.28 C -ATOM 657 NE ARG A 94 29.322 29.389 14.945 1.00147.34 N -ATOM 658 CZ ARG A 94 30.505 29.974 14.810 1.00145.65 C -ATOM 659 NH1 ARG A 94 31.175 29.921 13.672 1.00147.74 N -ATOM 660 NH2 ARG A 94 31.022 30.637 15.841 1.00143.16 N -ATOM 661 N ILE A 95 25.110 26.249 16.442 1.00127.49 N -ATOM 662 CA ILE A 95 24.470 24.942 16.411 1.00125.99 C -ATOM 663 C ILE A 95 22.984 25.188 16.555 1.00125.70 C -ATOM 664 O ILE A 95 22.164 24.618 15.828 1.00128.90 O -ATOM 665 CB ILE A 95 24.992 24.041 17.551 1.00117.74 C -ATOM 666 CG1 ILE A 95 26.521 23.962 17.537 1.00113.01 C -ATOM 667 CG2 ILE A 95 24.362 22.654 17.492 1.00112.60 C -ATOM 668 CD1 ILE A 95 27.102 23.276 18.765 1.00115.98 C -ATOM 669 N GLN A 96 22.642 26.047 17.514 1.00122.36 N -ATOM 670 CA GLN A 96 21.251 26.375 17.764 1.00127.99 C -ATOM 671 C GLN A 96 20.603 27.083 16.581 1.00134.69 C -ATOM 672 O GLN A 96 19.399 26.946 16.394 1.00138.00 O -ATOM 673 CB GLN A 96 21.141 27.214 19.044 1.00124.40 C -ATOM 674 CG GLN A 96 20.925 26.370 20.290 1.00113.51 C -ATOM 675 CD GLN A 96 21.459 27.025 21.552 1.00117.73 C -ATOM 676 OE1 GLN A 96 21.239 28.213 21.790 1.00119.41 O -ATOM 677 NE2 GLN A 96 22.174 26.252 22.363 1.00115.34 N -ATOM 678 N SER A 97 21.371 27.766 15.726 1.00143.26 N -ATOM 679 CA SER A 97 20.757 28.433 14.574 1.00147.17 C -ATOM 680 C SER A 97 20.483 27.458 13.428 1.00145.55 C -ATOM 681 O SER A 97 19.363 27.408 12.886 1.00151.68 O -ATOM 682 CB SER A 97 21.645 29.582 14.092 1.00154.93 C -ATOM 683 OG SER A 97 21.068 30.240 12.977 1.00164.13 O -ATOM 684 N LYS A 98 21.505 26.700 13.020 1.00132.55 N -ATOM 685 CA LYS A 98 21.286 25.663 12.013 1.00132.12 C -ATOM 686 C LYS A 98 20.157 24.731 12.444 1.00139.38 C -ATOM 687 O LYS A 98 19.238 24.418 11.665 1.00142.70 O -ATOM 688 CB LYS A 98 22.583 24.885 11.780 1.00127.38 C -ATOM 689 CG LYS A 98 23.842 25.742 11.883 1.00127.39 C -ATOM 690 CD LYS A 98 25.111 24.901 11.797 1.00116.30 C -ATOM 691 CE LYS A 98 25.373 24.424 10.377 1.00112.80 C -ATOM 692 NZ LYS A 98 25.689 25.554 9.460 1.00114.75 N -ATOM 693 N LEU A 99 20.181 24.321 13.713 1.00133.37 N -ATOM 694 CA LEU A 99 19.132 23.464 14.229 1.00127.60 C -ATOM 695 C LEU A 99 17.828 24.216 14.443 1.00126.86 C -ATOM 696 O LEU A 99 16.777 23.583 14.448 1.00126.57 O -ATOM 697 CB LEU A 99 19.589 22.806 15.531 1.00127.45 C -ATOM 698 CG LEU A 99 20.443 21.537 15.436 1.00124.89 C -ATOM 699 CD1 LEU A 99 21.644 21.691 14.513 1.00133.49 C -ATOM 700 CD2 LEU A 99 20.903 21.160 16.817 1.00137.17 C -ATOM 701 N TYR A 100 17.859 25.542 14.596 1.00129.48 N -ATOM 702 CA TYR A 100 16.618 26.305 14.613 1.00127.81 C -ATOM 703 C TYR A 100 15.872 26.094 13.311 1.00120.26 C -ATOM 704 O TYR A 100 14.727 25.629 13.305 1.00118.31 O -ATOM 705 CB TYR A 100 16.907 27.794 14.858 1.00131.64 C -ATOM 706 CG TYR A 100 16.283 28.742 13.848 1.00134.91 C -ATOM 707 CD1 TYR A 100 14.931 29.062 13.901 1.00137.49 C -ATOM 708 CD2 TYR A 100 17.051 29.319 12.843 1.00138.22 C -ATOM 709 CE1 TYR A 100 14.364 29.921 12.978 1.00139.67 C -ATOM 710 CE2 TYR A 100 16.492 30.175 11.916 1.00137.56 C -ATOM 711 CZ TYR A 100 15.151 30.476 11.990 1.00139.99 C -ATOM 712 OH TYR A 100 14.599 31.334 11.069 1.00145.66 O -ATOM 713 N ARG A 101 16.541 26.376 12.193 1.00129.98 N -ATOM 714 CA ARG A 101 15.927 26.102 10.898 1.00132.34 C -ATOM 715 C ARG A 101 15.390 24.674 10.863 1.00118.15 C -ATOM 716 O ARG A 101 14.170 24.449 10.785 1.00109.71 O -ATOM 717 CB ARG A 101 16.930 26.342 9.765 1.00133.58 C -ATOM 718 CG ARG A 101 17.290 27.806 9.554 1.00138.45 C -ATOM 719 CD ARG A 101 17.993 28.044 8.222 1.00154.45 C -ATOM 720 NE ARG A 101 19.242 27.300 8.103 1.00157.20 N -ATOM 721 CZ ARG A 101 19.400 26.211 7.363 1.00156.58 C -ATOM 722 NH1 ARG A 101 18.404 25.710 6.649 1.00161.68 N -ATOM 723 NH2 ARG A 101 20.586 25.610 7.335 1.00144.46 N -ATOM 724 N ALA A 102 16.294 23.700 11.028 1.00122.57 N -ATOM 725 CA ALA A 102 15.926 22.295 10.853 1.00114.36 C -ATOM 726 C ALA A 102 14.764 21.886 11.759 1.00106.04 C -ATOM 727 O ALA A 102 13.728 21.412 11.283 1.00106.95 O -ATOM 728 CB ALA A 102 17.142 21.403 11.105 1.00121.10 C -ATOM 729 N ALA A 103 14.922 22.061 13.072 1.00111.62 N -ATOM 730 CA ALA A 103 13.973 21.519 14.038 1.00110.09 C -ATOM 731 C ALA A 103 12.669 22.305 14.057 1.00112.41 C -ATOM 732 O ALA A 103 11.583 21.715 14.015 1.00107.87 O -ATOM 733 CB ALA A 103 14.603 21.504 15.430 1.00104.66 C -ATOM 734 N LEU A 104 12.745 23.637 14.157 1.00108.89 N -ATOM 735 CA LEU A 104 11.520 24.415 14.274 1.00107.43 C -ATOM 736 C LEU A 104 10.688 24.375 12.999 1.00110.56 C -ATOM 737 O LEU A 104 9.463 24.524 13.068 1.00114.35 O -ATOM 738 CB LEU A 104 11.846 25.861 14.641 1.00107.99 C -ATOM 739 CG LEU A 104 12.098 26.122 16.122 1.00107.39 C -ATOM 740 CD1 LEU A 104 12.385 27.595 16.353 1.00116.40 C -ATOM 741 CD2 LEU A 104 10.897 25.668 16.930 1.00107.64 C -ATOM 742 N GLU A 105 11.307 24.175 11.833 1.00115.46 N -ATOM 743 CA GLU A 105 10.543 24.243 10.595 1.00109.96 C -ATOM 744 C GLU A 105 10.297 22.891 9.935 1.00105.02 C -ATOM 745 O GLU A 105 9.677 22.851 8.868 1.00113.82 O -ATOM 746 CB GLU A 105 11.232 25.202 9.617 1.00114.67 C -ATOM 747 CG GLU A 105 11.217 26.642 10.115 1.00123.19 C -ATOM 748 CD GLU A 105 12.041 27.583 9.263 1.00135.76 C -ATOM 749 OE1 GLU A 105 12.671 27.118 8.289 1.00139.82 O -ATOM 750 OE2 GLU A 105 12.057 28.793 9.574 1.00135.88 O -ATOM 751 N THR A 106 10.739 21.784 10.536 1.00105.55 N -ATOM 752 CA THR A 106 10.519 20.463 9.956 1.00103.40 C -ATOM 753 C THR A 106 10.174 19.460 11.046 1.00 97.25 C -ATOM 754 O THR A 106 10.546 19.628 12.209 1.00100.38 O -ATOM 755 CB THR A 106 11.744 19.934 9.182 1.00106.38 C -ATOM 756 OG1 THR A 106 12.865 19.805 10.067 1.00107.46 O -ATOM 757 CG2 THR A 106 12.106 20.850 8.018 1.00109.59 C -ATOM 758 N ASP A 107 9.464 18.403 10.647 1.00 94.25 N -ATOM 759 CA ASP A 107 9.153 17.273 11.513 1.00 94.61 C -ATOM 760 C ASP A 107 10.090 16.097 11.286 1.00 91.57 C -ATOM 761 O ASP A 107 9.798 14.986 11.742 1.00 89.88 O -ATOM 762 CB ASP A 107 7.705 16.818 11.303 1.00 94.67 C -ATOM 763 CG ASP A 107 6.694 17.855 11.745 1.00100.63 C -ATOM 764 OD1 ASP A 107 6.865 18.436 12.840 1.00100.90 O -ATOM 765 OD2 ASP A 107 5.726 18.092 10.992 1.00102.15 O -ATOM 766 N GLU A 108 11.198 16.314 10.585 1.00 99.62 N -ATOM 767 CA GLU A 108 12.116 15.232 10.265 1.00101.26 C -ATOM 768 C GLU A 108 12.810 14.726 11.526 1.00 95.48 C -ATOM 769 O GLU A 108 13.029 15.472 12.485 1.00 88.25 O -ATOM 770 CB GLU A 108 13.151 15.708 9.242 1.00 97.40 C -ATOM 771 CG GLU A 108 13.935 14.593 8.572 1.00 97.85 C -ATOM 772 CD GLU A 108 13.074 13.750 7.655 1.00 99.91 C -ATOM 773 OE1 GLU A 108 12.479 14.317 6.713 1.00103.27 O -ATOM 774 OE2 GLU A 108 12.984 12.524 7.880 1.00101.58 O -ATOM 775 N ASN A 109 13.135 13.432 11.525 1.00 88.85 N -ATOM 776 CA ASN A 109 13.921 12.861 12.610 1.00 85.89 C -ATOM 777 C ASN A 109 15.300 13.504 12.641 1.00 91.00 C -ATOM 778 O ASN A 109 15.917 13.746 11.600 1.00 91.38 O -ATOM 779 CB ASN A 109 14.051 11.346 12.445 1.00 82.78 C -ATOM 780 CG ASN A 109 12.823 10.593 12.928 1.00 89.97 C -ATOM 781 OD1 ASN A 109 11.735 11.160 13.055 1.00 91.07 O -ATOM 782 ND2 ASN A 109 12.995 9.303 13.199 1.00 89.64 N -ATOM 783 N LEU A 110 15.787 13.783 13.843 1.00 87.07 N -ATOM 784 CA LEU A 110 17.008 14.553 14.007 1.00 78.89 C -ATOM 785 C LEU A 110 18.031 13.766 14.809 1.00 81.78 C -ATOM 786 O LEU A 110 17.680 12.940 15.656 1.00 86.64 O -ATOM 787 CB LEU A 110 16.730 15.888 14.703 1.00 76.54 C -ATOM 788 CG LEU A 110 16.669 17.152 13.845 1.00 83.89 C -ATOM 789 CD1 LEU A 110 15.801 16.952 12.614 1.00 87.77 C -ATOM 790 CD2 LEU A 110 16.160 18.319 14.674 1.00 86.27 C -ATOM 791 N LEU A 111 19.304 14.047 14.549 1.00 87.27 N -ATOM 792 CA LEU A 111 20.379 13.516 15.379 1.00 83.04 C -ATOM 793 C LEU A 111 21.470 14.574 15.448 1.00 84.25 C -ATOM 794 O LEU A 111 22.094 14.895 14.431 1.00 89.97 O -ATOM 795 CB LEU A 111 20.916 12.207 14.825 1.00 79.21 C -ATOM 796 CG LEU A 111 22.249 11.761 15.421 1.00 81.04 C -ATOM 797 CD1 LEU A 111 22.147 11.562 16.925 1.00 77.52 C -ATOM 798 CD2 LEU A 111 22.710 10.494 14.742 1.00 85.85 C -ATOM 799 N LEU A 112 21.688 15.125 16.638 1.00 85.14 N -ATOM 800 CA LEU A 112 22.661 16.187 16.850 1.00 87.57 C -ATOM 801 C LEU A 112 23.867 15.602 17.568 1.00 96.66 C -ATOM 802 O LEU A 112 23.774 15.213 18.739 1.00 98.99 O -ATOM 803 CB LEU A 112 22.058 17.336 17.652 1.00 82.44 C -ATOM 804 CG LEU A 112 23.108 18.323 18.164 1.00 91.23 C -ATOM 805 CD1 LEU A 112 23.775 19.070 17.011 1.00 98.00 C -ATOM 806 CD2 LEU A 112 22.511 19.280 19.185 1.00105.73 C -ATOM 807 N CYS A 113 24.992 15.542 16.862 1.00 99.04 N -ATOM 808 CA CYS A 113 26.283 15.242 17.466 1.00 92.06 C -ATOM 809 C CYS A 113 26.976 16.564 17.764 1.00 96.33 C -ATOM 810 O CYS A 113 27.377 17.284 16.845 1.00 96.49 O -ATOM 811 CB CYS A 113 27.129 14.371 16.545 1.00 88.23 C -ATOM 812 SG CYS A 113 26.564 12.672 16.461 1.00 89.59 S -ATOM 813 N ALA A 114 27.099 16.888 19.045 1.00108.76 N -ATOM 814 CA ALA A 114 27.720 18.119 19.497 1.00109.12 C -ATOM 815 C ALA A 114 28.512 17.826 20.759 1.00115.07 C -ATOM 816 O ALA A 114 28.154 16.919 21.520 1.00121.62 O -ATOM 817 CB ALA A 114 26.679 19.215 19.777 1.00109.60 C -ATOM 818 N PRO A 115 29.593 18.564 21.003 1.00114.20 N -ATOM 819 CA PRO A 115 30.379 18.326 22.215 1.00116.35 C -ATOM 820 C PRO A 115 29.555 18.598 23.463 1.00119.59 C -ATOM 821 O PRO A 115 28.501 19.235 23.422 1.00124.81 O -ATOM 822 CB PRO A 115 31.546 19.313 22.086 1.00125.14 C -ATOM 823 CG PRO A 115 31.050 20.366 21.150 1.00127.58 C -ATOM 824 CD PRO A 115 30.153 19.655 20.187 1.00120.04 C -ATOM 825 N THR A 116 30.047 18.082 24.585 1.00122.89 N -ATOM 826 CA THR A 116 29.365 18.284 25.855 1.00127.96 C -ATOM 827 C THR A 116 29.261 19.770 26.173 1.00130.57 C -ATOM 828 O THR A 116 30.204 20.537 25.959 1.00135.75 O -ATOM 829 CB THR A 116 30.106 17.555 26.976 1.00127.30 C -ATOM 830 OG1 THR A 116 31.506 17.852 26.897 1.00133.52 O -ATOM 831 CG2 THR A 116 29.896 16.055 26.860 1.00126.40 C -ATOM 832 N GLY A 117 28.095 20.177 26.669 1.00132.51 N -ATOM 833 CA GLY A 117 27.868 21.560 27.027 1.00136.57 C -ATOM 834 C GLY A 117 27.685 22.508 25.865 1.00133.11 C -ATOM 835 O GLY A 117 27.558 23.717 26.090 1.00134.40 O -ATOM 836 N ALA A 118 27.663 22.007 24.629 1.00130.58 N -ATOM 837 CA ALA A 118 27.475 22.875 23.473 1.00136.57 C -ATOM 838 C ALA A 118 26.088 23.501 23.426 1.00139.56 C -ATOM 839 O ALA A 118 25.847 24.369 22.580 1.00134.85 O -ATOM 840 CB ALA A 118 27.735 22.099 22.181 1.00131.51 C -ATOM 841 N GLY A 119 25.186 23.093 24.312 1.00152.26 N -ATOM 842 CA GLY A 119 23.823 23.582 24.315 1.00153.19 C -ATOM 843 C GLY A 119 22.849 22.439 24.488 1.00149.17 C -ATOM 844 O GLY A 119 22.402 22.158 25.605 1.00141.47 O -ATOM 845 N LYS A 120 22.515 21.772 23.380 1.00128.19 N -ATOM 846 CA LYS A 120 21.713 20.550 23.386 1.00130.42 C -ATOM 847 C LYS A 120 20.319 20.765 23.970 1.00130.78 C -ATOM 848 O LYS A 120 19.318 20.404 23.340 1.00122.36 O -ATOM 849 CB LYS A 120 22.438 19.440 24.157 1.00135.18 C -ATOM 850 CG LYS A 120 23.917 19.294 23.808 1.00129.15 C -ATOM 851 CD LYS A 120 24.118 18.970 22.338 1.00111.78 C -ATOM 852 CE LYS A 120 23.844 17.501 22.036 1.00100.55 C -ATOM 853 NZ LYS A 120 24.901 16.608 22.590 1.00107.84 N -ATOM 854 N THR A 121 20.246 21.340 25.174 1.00140.65 N -ATOM 855 CA THR A 121 18.962 21.543 25.840 1.00137.26 C -ATOM 856 C THR A 121 18.030 22.407 24.999 1.00131.86 C -ATOM 857 O THR A 121 16.858 22.066 24.799 1.00129.33 O -ATOM 858 CB THR A 121 19.181 22.179 27.214 1.00142.28 C -ATOM 859 OG1 THR A 121 19.955 21.297 28.036 1.00159.81 O -ATOM 860 CG2 THR A 121 17.847 22.463 27.894 1.00140.33 C -ATOM 861 N ASN A 122 18.538 23.531 24.491 1.00129.27 N -ATOM 862 CA ASN A 122 17.674 24.475 23.793 1.00121.94 C -ATOM 863 C ASN A 122 17.233 23.950 22.430 1.00114.89 C -ATOM 864 O ASN A 122 16.145 24.297 21.958 1.00112.36 O -ATOM 865 CB ASN A 122 18.382 25.822 23.657 1.00117.04 C -ATOM 866 CG ASN A 122 18.740 26.430 25.003 1.00124.54 C -ATOM 867 OD1 ASN A 122 18.220 26.019 26.040 1.00128.87 O -ATOM 868 ND2 ASN A 122 19.627 27.416 24.990 1.00129.28 N -ATOM 869 N VAL A 123 18.032 23.091 21.793 1.00111.20 N -ATOM 870 CA VAL A 123 17.622 22.560 20.495 1.00110.64 C -ATOM 871 C VAL A 123 16.533 21.506 20.672 1.00110.08 C -ATOM 872 O VAL A 123 15.580 21.432 19.881 1.00109.23 O -ATOM 873 CB VAL A 123 18.845 22.028 19.717 1.00104.95 C -ATOM 874 CG1 VAL A 123 20.061 22.910 19.971 1.00102.88 C -ATOM 875 CG2 VAL A 123 19.156 20.573 20.050 1.00103.64 C -ATOM 876 N ALA A 124 16.628 20.701 21.734 1.00111.40 N -ATOM 877 CA ALA A 124 15.530 19.809 22.075 1.00110.05 C -ATOM 878 C ALA A 124 14.299 20.602 22.490 1.00108.37 C -ATOM 879 O ALA A 124 13.168 20.179 22.225 1.00100.45 O -ATOM 880 CB ALA A 124 15.960 18.847 23.182 1.00107.07 C -ATOM 881 N LEU A 125 14.504 21.762 23.120 1.00101.95 N -ATOM 882 CA LEU A 125 13.383 22.639 23.441 1.00102.05 C -ATOM 883 C LEU A 125 12.702 23.147 22.175 1.00104.83 C -ATOM 884 O LEU A 125 11.474 23.254 22.127 1.00106.63 O -ATOM 885 CB LEU A 125 13.859 23.809 24.302 1.00102.49 C -ATOM 886 CG LEU A 125 12.759 24.686 24.908 1.00109.99 C -ATOM 887 CD1 LEU A 125 12.007 23.929 25.995 1.00 95.27 C -ATOM 888 CD2 LEU A 125 13.324 25.994 25.448 1.00117.06 C -ATOM 889 N MET A 126 13.484 23.475 21.143 1.00107.52 N -ATOM 890 CA MET A 126 12.894 23.873 19.865 1.00100.52 C -ATOM 891 C MET A 126 12.112 22.722 19.238 1.00100.55 C -ATOM 892 O MET A 126 11.023 22.924 18.681 1.00104.70 O -ATOM 893 CB MET A 126 13.981 24.362 18.906 1.00105.93 C -ATOM 894 CG MET A 126 14.700 25.623 19.356 1.00114.21 C -ATOM 895 SD MET A 126 15.838 26.295 18.119 1.00123.46 S -ATOM 896 CE MET A 126 17.033 24.971 17.979 1.00108.10 C -ATOM 897 N CYS A 127 12.659 21.506 19.311 1.00 93.79 N -ATOM 898 CA CYS A 127 11.924 20.341 18.821 1.00 95.18 C -ATOM 899 C CYS A 127 10.604 20.167 19.565 1.00100.02 C -ATOM 900 O CYS A 127 9.587 19.802 18.965 1.00 96.91 O -ATOM 901 CB CYS A 127 12.776 19.080 18.954 1.00 94.91 C -ATOM 902 SG CYS A 127 14.299 19.105 17.996 1.00108.82 S -ATOM 903 N MET A 128 10.609 20.412 20.879 1.00102.79 N -ATOM 904 CA MET A 128 9.375 20.345 21.659 1.00 97.98 C -ATOM 905 C MET A 128 8.402 21.443 21.248 1.00104.99 C -ATOM 906 O MET A 128 7.193 21.204 21.135 1.00105.55 O -ATOM 907 CB MET A 128 9.688 20.457 23.150 1.00 95.47 C -ATOM 908 CG MET A 128 10.457 19.290 23.739 1.00 98.24 C -ATOM 909 SD MET A 128 10.947 19.630 25.445 1.00 91.70 S -ATOM 910 CE MET A 128 11.651 18.055 25.922 1.00 92.30 C -ATOM 911 N LEU A 129 8.916 22.657 21.038 1.00107.18 N -ATOM 912 CA LEU A 129 8.070 23.781 20.657 1.00108.61 C -ATOM 913 C LEU A 129 7.425 23.557 19.300 1.00109.31 C -ATOM 914 O LEU A 129 6.340 24.085 19.040 1.00113.21 O -ATOM 915 CB LEU A 129 8.884 25.076 20.652 1.00107.86 C -ATOM 916 CG LEU A 129 9.340 25.598 22.015 1.00107.11 C -ATOM 917 CD1 LEU A 129 10.252 26.804 21.859 1.00117.56 C -ATOM 918 CD2 LEU A 129 8.139 25.940 22.877 1.00120.85 C -ATOM 919 N ARG A 130 8.075 22.790 18.424 1.00104.79 N -ATOM 920 CA ARG A 130 7.426 22.371 17.184 1.00108.64 C -ATOM 921 C ARG A 130 6.053 21.765 17.471 1.00110.07 C -ATOM 922 O ARG A 130 5.025 22.231 16.960 1.00111.33 O -ATOM 923 CB ARG A 130 8.318 21.372 16.443 1.00103.44 C -ATOM 924 CG ARG A 130 7.704 20.795 15.180 1.00 95.81 C -ATOM 925 CD ARG A 130 8.101 21.598 13.957 1.00 97.91 C -ATOM 926 NE ARG A 130 7.664 20.957 12.721 1.00103.75 N -ATOM 927 CZ ARG A 130 6.836 21.503 11.841 1.00104.44 C -ATOM 928 NH1 ARG A 130 6.348 22.721 12.012 1.00109.21 N -ATOM 929 NH2 ARG A 130 6.496 20.814 10.755 1.00 94.04 N -ATOM 930 N GLU A 131 6.019 20.740 18.326 1.00109.40 N -ATOM 931 CA GLU A 131 4.758 20.080 18.652 1.00109.71 C -ATOM 932 C GLU A 131 3.850 20.986 19.472 1.00111.51 C -ATOM 933 O GLU A 131 2.628 20.984 19.279 1.00113.26 O -ATOM 934 CB GLU A 131 5.025 18.781 19.411 1.00102.61 C -ATOM 935 CG GLU A 131 3.860 17.815 19.389 1.00 98.17 C -ATOM 936 CD GLU A 131 3.658 17.203 18.021 1.00112.76 C -ATOM 937 OE1 GLU A 131 4.641 17.129 17.254 1.00117.66 O -ATOM 938 OE2 GLU A 131 2.521 16.793 17.711 1.00115.68 O -ATOM 939 N ILE A 132 4.425 21.757 20.399 1.00108.25 N -ATOM 940 CA ILE A 132 3.614 22.619 21.257 1.00109.96 C -ATOM 941 C ILE A 132 2.856 23.644 20.422 1.00115.77 C -ATOM 942 O ILE A 132 1.669 23.902 20.656 1.00126.59 O -ATOM 943 CB ILE A 132 4.490 23.296 22.329 1.00110.45 C -ATOM 944 CG1 ILE A 132 5.066 22.252 23.288 1.00113.28 C -ATOM 945 CG2 ILE A 132 3.685 24.336 23.101 1.00110.43 C -ATOM 946 CD1 ILE A 132 5.906 22.840 24.408 1.00109.24 C -ATOM 947 N GLY A 133 3.522 24.234 19.427 1.00114.51 N -ATOM 948 CA GLY A 133 2.871 25.182 18.546 1.00119.74 C -ATOM 949 C GLY A 133 2.046 24.551 17.449 1.00122.69 C -ATOM 950 O GLY A 133 1.218 25.239 16.843 1.00127.82 O -ATOM 951 N LYS A 134 2.258 23.263 17.165 1.00118.71 N -ATOM 952 CA LYS A 134 1.366 22.584 16.230 1.00121.79 C -ATOM 953 C LYS A 134 -0.061 22.544 16.767 1.00126.69 C -ATOM 954 O LYS A 134 -1.025 22.657 16.000 1.00126.57 O -ATOM 955 CB LYS A 134 1.875 21.173 15.932 1.00119.85 C -ATOM 956 CG LYS A 134 2.920 21.122 14.825 1.00122.93 C -ATOM 957 CD LYS A 134 2.808 19.847 13.998 1.00126.66 C -ATOM 958 CE LYS A 134 3.215 18.617 14.795 1.00121.78 C -ATOM 959 NZ LYS A 134 3.079 17.365 13.993 1.00110.70 N -ATOM 960 N HIS A 135 -0.217 22.403 18.081 1.00122.70 N -ATOM 961 CA HIS A 135 -1.540 22.338 18.696 1.00127.12 C -ATOM 962 C HIS A 135 -1.865 23.669 19.372 1.00135.97 C -ATOM 963 O HIS A 135 -1.931 23.791 20.596 1.00136.78 O -ATOM 964 CB HIS A 135 -1.609 21.177 19.683 1.00121.62 C -ATOM 965 CG HIS A 135 -1.308 19.846 19.071 1.00117.68 C -ATOM 966 ND1 HIS A 135 -0.099 19.206 19.242 1.00114.78 N -ATOM 967 CD2 HIS A 135 -2.056 19.035 18.285 1.00114.04 C -ATOM 968 CE1 HIS A 135 -0.117 18.056 18.591 1.00113.87 C -ATOM 969 NE2 HIS A 135 -1.292 17.929 18.002 1.00115.61 N -ATOM 970 N ILE A 136 -2.074 24.682 18.535 1.00134.25 N -ATOM 971 CA ILE A 136 -2.482 26.007 18.988 1.00141.86 C -ATOM 972 C ILE A 136 -3.967 26.184 18.713 1.00155.70 C -ATOM 973 O ILE A 136 -4.485 25.710 17.694 1.00156.27 O -ATOM 974 CB ILE A 136 -1.666 27.120 18.300 1.00142.51 C -ATOM 975 CG1 ILE A 136 -1.655 26.917 16.781 1.00141.46 C -ATOM 976 CG2 ILE A 136 -0.257 27.188 18.873 1.00133.60 C -ATOM 977 CD1 ILE A 136 -1.103 28.095 16.004 1.00130.82 C -ATOM 978 N ASN A 137 -4.655 26.857 19.627 1.00164.95 N -ATOM 979 CA ASN A 137 -6.019 27.311 19.409 1.00178.35 C -ATOM 980 C ASN A 137 -6.002 28.796 19.062 1.00188.25 C -ATOM 981 O ASN A 137 -5.040 29.511 19.357 1.00186.69 O -ATOM 982 CB ASN A 137 -6.886 27.057 20.646 1.00175.54 C -ATOM 983 CG ASN A 137 -8.163 26.307 20.322 1.00171.89 C -ATOM 984 OD1 ASN A 137 -9.147 26.895 19.872 1.00175.91 O -ATOM 985 ND2 ASN A 137 -8.158 25.000 20.561 1.00168.03 N -ATOM 986 N MET A 138 -7.078 29.253 18.414 1.00205.09 N -ATOM 987 CA MET A 138 -7.136 30.640 17.955 1.00208.50 C -ATOM 988 C MET A 138 -6.944 31.610 19.114 1.00213.46 C -ATOM 989 O MET A 138 -6.126 32.535 19.037 1.00215.46 O -ATOM 990 CB MET A 138 -8.461 30.903 17.239 1.00211.87 C -ATOM 991 CG MET A 138 -8.637 30.114 15.952 1.00220.01 C -ATOM 992 SD MET A 138 -7.348 30.456 14.736 1.00239.81 S -ATOM 993 CE MET A 138 -7.652 32.187 14.390 1.00230.97 C -ATOM 994 N ASP A 139 -7.690 31.414 20.200 1.00195.74 N -ATOM 995 CA ASP A 139 -7.455 32.151 21.433 1.00190.05 C -ATOM 996 C ASP A 139 -7.286 31.258 22.650 1.00182.43 C -ATOM 997 O ASP A 139 -6.832 31.750 23.690 1.00177.41 O -ATOM 998 CB ASP A 139 -8.587 33.155 21.694 1.00190.54 C -ATOM 999 CG ASP A 139 -8.212 34.568 21.287 1.00188.65 C -ATOM 1000 OD1 ASP A 139 -7.052 34.780 20.872 1.00186.77 O -ATOM 1001 OD2 ASP A 139 -9.074 35.467 21.383 1.00189.06 O -ATOM 1002 N GLY A 140 -7.638 29.978 22.567 1.00176.99 N -ATOM 1003 CA GLY A 140 -7.197 29.039 23.579 1.00171.15 C -ATOM 1004 C GLY A 140 -5.686 28.886 23.525 1.00168.71 C -ATOM 1005 O GLY A 140 -5.080 28.859 22.452 1.00170.40 O -ATOM 1006 N THR A 141 -5.070 28.798 24.705 1.00162.49 N -ATOM 1007 CA THR A 141 -3.612 28.825 24.771 1.00155.97 C -ATOM 1008 C THR A 141 -3.001 27.558 24.182 1.00153.46 C -ATOM 1009 O THR A 141 -2.118 27.628 23.318 1.00152.47 O -ATOM 1010 CB THR A 141 -3.156 29.025 26.215 1.00149.15 C -ATOM 1011 OG1 THR A 141 -3.933 28.189 27.083 1.00146.67 O -ATOM 1012 CG2 THR A 141 -3.322 30.482 26.626 1.00139.66 C -ATOM 1013 N ILE A 142 -3.452 26.389 24.633 1.00151.56 N -ATOM 1014 CA ILE A 142 -2.867 25.115 24.229 1.00142.80 C -ATOM 1015 C ILE A 142 -3.941 24.036 24.246 1.00141.83 C -ATOM 1016 O ILE A 142 -5.066 24.248 24.705 1.00146.67 O -ATOM 1017 CB ILE A 142 -1.684 24.701 25.134 1.00140.07 C -ATOM 1018 CG1 ILE A 142 -1.814 25.319 26.533 1.00145.54 C -ATOM 1019 CG2 ILE A 142 -0.365 25.087 24.484 1.00140.51 C -ATOM 1020 CD1 ILE A 142 -2.955 24.774 27.380 1.00140.91 C -ATOM 1021 N ASN A 143 -3.582 22.862 23.730 1.00134.12 N -ATOM 1022 CA ASN A 143 -4.421 21.665 23.767 1.00131.11 C -ATOM 1023 C ASN A 143 -3.641 20.587 24.515 1.00124.26 C -ATOM 1024 O ASN A 143 -3.114 19.653 23.908 1.00120.13 O -ATOM 1025 CB ASN A 143 -4.806 21.203 22.352 1.00129.40 C -ATOM 1026 CG ASN A 143 -5.505 22.285 21.550 1.00138.46 C -ATOM 1027 OD1 ASN A 143 -5.111 23.451 21.576 1.00143.09 O -ATOM 1028 ND2 ASN A 143 -6.552 21.900 20.830 1.00142.51 N -ATOM 1029 N VAL A 144 -3.576 20.722 25.844 1.00131.23 N -ATOM 1030 CA VAL A 144 -2.756 19.821 26.651 1.00126.65 C -ATOM 1031 C VAL A 144 -3.237 18.380 26.543 1.00131.19 C -ATOM 1032 O VAL A 144 -2.427 17.445 26.571 1.00130.00 O -ATOM 1033 CB VAL A 144 -2.722 20.295 28.118 1.00124.51 C -ATOM 1034 CG1 VAL A 144 -1.810 21.503 28.267 1.00121.62 C -ATOM 1035 CG2 VAL A 144 -4.128 20.616 28.606 1.00131.63 C -ATOM 1036 N ASP A 145 -4.545 18.167 26.410 1.00137.69 N -ATOM 1037 CA ASP A 145 -5.089 16.821 26.281 1.00138.04 C -ATOM 1038 C ASP A 145 -4.913 16.237 24.880 1.00134.96 C -ATOM 1039 O ASP A 145 -5.593 15.259 24.545 1.00127.37 O -ATOM 1040 CB ASP A 145 -6.573 16.810 26.665 1.00140.88 C -ATOM 1041 CG ASP A 145 -6.802 17.172 28.122 1.00146.59 C -ATOM 1042 OD1 ASP A 145 -5.866 17.004 28.934 1.00146.23 O -ATOM 1043 OD2 ASP A 145 -7.919 17.619 28.458 1.00149.33 O -ATOM 1044 N ASP A 146 -4.022 16.802 24.064 1.00127.62 N -ATOM 1045 CA ASP A 146 -3.842 16.378 22.682 1.00120.76 C -ATOM 1046 C ASP A 146 -2.424 15.946 22.334 1.00110.46 C -ATOM 1047 O ASP A 146 -2.257 15.117 21.436 1.00106.77 O -ATOM 1048 CB ASP A 146 -4.260 17.501 21.718 1.00118.12 C -ATOM 1049 CG ASP A 146 -5.733 17.445 21.360 1.00119.25 C -ATOM 1050 OD1 ASP A 146 -6.247 16.332 21.119 1.00111.86 O -ATOM 1051 OD2 ASP A 146 -6.376 18.516 21.321 1.00122.10 O -ATOM 1052 N PHE A 147 -1.402 16.479 23.001 1.00115.46 N -ATOM 1053 CA PHE A 147 -0.022 16.133 22.689 1.00111.72 C -ATOM 1054 C PHE A 147 0.732 15.767 23.958 1.00109.02 C -ATOM 1055 O PHE A 147 0.611 16.444 24.983 1.00112.72 O -ATOM 1056 CB PHE A 147 0.701 17.280 21.958 1.00111.15 C -ATOM 1057 CG PHE A 147 0.812 18.552 22.756 1.00104.40 C -ATOM 1058 CD1 PHE A 147 -0.189 19.508 22.703 1.00113.20 C -ATOM 1059 CD2 PHE A 147 1.930 18.804 23.536 1.00103.60 C -ATOM 1060 CE1 PHE A 147 -0.087 20.683 23.426 1.00116.96 C -ATOM 1061 CE2 PHE A 147 2.037 19.975 24.261 1.00110.37 C -ATOM 1062 CZ PHE A 147 1.027 20.917 24.206 1.00114.85 C -ATOM 1063 N LYS A 148 1.511 14.689 23.880 1.00104.48 N -ATOM 1064 CA LYS A 148 2.344 14.230 24.985 1.00107.47 C -ATOM 1065 C LYS A 148 3.781 14.105 24.501 1.00106.05 C -ATOM 1066 O LYS A 148 4.062 13.348 23.565 1.00 99.74 O -ATOM 1067 CB LYS A 148 1.842 12.893 25.544 1.00102.71 C -ATOM 1068 CG LYS A 148 1.118 12.998 26.880 1.00106.17 C -ATOM 1069 CD LYS A 148 -0.105 13.899 26.788 1.00111.10 C -ATOM 1070 CE LYS A 148 -0.897 13.892 28.084 1.00111.50 C -ATOM 1071 NZ LYS A 148 -0.059 14.302 29.240 1.00114.69 N -ATOM 1072 N ILE A 149 4.684 14.845 25.139 1.00103.66 N -ATOM 1073 CA ILE A 149 6.107 14.821 24.825 1.00 94.92 C -ATOM 1074 C ILE A 149 6.837 14.093 25.945 1.00 97.35 C -ATOM 1075 O ILE A 149 6.432 14.141 27.113 1.00 99.35 O -ATOM 1076 CB ILE A 149 6.665 16.249 24.644 1.00 96.11 C -ATOM 1077 CG1 ILE A 149 5.708 17.090 23.795 1.00 97.97 C -ATOM 1078 CG2 ILE A 149 8.050 16.211 24.017 1.00 99.92 C -ATOM 1079 CD1 ILE A 149 6.085 18.558 23.714 1.00 96.41 C -ATOM 1080 N ILE A 150 7.922 13.404 25.589 1.00 89.30 N -ATOM 1081 CA ILE A 150 8.740 12.712 26.575 1.00 91.60 C -ATOM 1082 C ILE A 150 10.214 12.965 26.284 1.00 98.03 C -ATOM 1083 O ILE A 150 10.611 13.292 25.162 1.00 95.71 O -ATOM 1084 CB ILE A 150 8.441 11.196 26.627 1.00 87.42 C -ATOM 1085 CG1 ILE A 150 8.544 10.575 25.240 1.00 89.23 C -ATOM 1086 CG2 ILE A 150 7.065 10.938 27.221 1.00 92.52 C -ATOM 1087 CD1 ILE A 150 9.837 9.867 25.016 1.00 90.85 C -ATOM 1088 N TYR A 151 11.024 12.811 27.328 1.00 96.49 N -ATOM 1089 CA TYR A 151 12.445 13.143 27.301 1.00 87.07 C -ATOM 1090 C TYR A 151 13.188 12.051 28.058 1.00 89.10 C -ATOM 1091 O TYR A 151 13.069 11.946 29.286 1.00 98.08 O -ATOM 1092 CB TYR A 151 12.696 14.516 27.925 1.00 88.55 C -ATOM 1093 CG TYR A 151 14.093 15.063 27.724 1.00 93.20 C -ATOM 1094 CD1 TYR A 151 15.141 14.669 28.544 1.00 94.70 C -ATOM 1095 CD2 TYR A 151 14.358 15.992 26.727 1.00 95.89 C -ATOM 1096 CE1 TYR A 151 16.418 15.175 28.366 1.00105.52 C -ATOM 1097 CE2 TYR A 151 15.629 16.504 26.541 1.00 96.54 C -ATOM 1098 CZ TYR A 151 16.657 16.092 27.362 1.00101.63 C -ATOM 1099 OH TYR A 151 17.926 16.600 27.180 1.00 93.91 O -ATOM 1100 N ILE A 152 13.944 11.239 27.330 1.00 90.92 N -ATOM 1101 CA ILE A 152 14.732 10.168 27.928 1.00 93.58 C -ATOM 1102 C ILE A 152 16.103 10.729 28.283 1.00100.32 C -ATOM 1103 O ILE A 152 16.810 11.267 27.421 1.00 93.14 O -ATOM 1104 CB ILE A 152 14.843 8.958 26.986 1.00 91.90 C -ATOM 1105 CG1 ILE A 152 13.702 7.969 27.239 1.00 82.20 C -ATOM 1106 CG2 ILE A 152 16.170 8.236 27.174 1.00 94.58 C -ATOM 1107 CD1 ILE A 152 12.325 8.557 27.118 1.00 85.76 C -ATOM 1108 N ALA A 153 16.464 10.627 29.560 1.00 99.82 N -ATOM 1109 CA ALA A 153 17.752 11.052 30.082 1.00 94.68 C -ATOM 1110 C ALA A 153 18.419 9.895 30.813 1.00 97.21 C -ATOM 1111 O ALA A 153 17.739 9.063 31.423 1.00 92.06 O -ATOM 1112 CB ALA A 153 17.603 12.253 31.028 1.00 88.42 C -ATOM 1113 N PRO A 154 19.759 9.819 30.764 1.00 99.57 N -ATOM 1114 CA PRO A 154 20.465 8.637 31.289 1.00100.49 C -ATOM 1115 C PRO A 154 20.525 8.531 32.807 1.00 97.05 C -ATOM 1116 O PRO A 154 20.534 7.415 33.337 1.00 94.04 O -ATOM 1117 CB PRO A 154 21.873 8.786 30.698 1.00 92.97 C -ATOM 1118 CG PRO A 154 22.025 10.258 30.441 1.00 96.07 C -ATOM 1119 CD PRO A 154 20.662 10.740 30.052 1.00 92.58 C -ATOM 1120 N MET A 155 20.582 9.658 33.515 1.00101.54 N -ATOM 1121 CA MET A 155 20.736 9.660 34.963 1.00104.01 C -ATOM 1122 C MET A 155 19.558 10.375 35.614 1.00104.01 C -ATOM 1123 O MET A 155 18.912 11.233 35.006 1.00 97.35 O -ATOM 1124 CB MET A 155 22.054 10.326 35.390 1.00106.70 C -ATOM 1125 CG MET A 155 23.296 9.805 34.667 1.00102.09 C -ATOM 1126 SD MET A 155 23.542 8.021 34.812 1.00 98.79 S -ATOM 1127 CE MET A 155 23.600 7.821 36.595 1.00107.41 C -ATOM 1128 N ARG A 156 19.297 10.015 36.877 1.00113.22 N -ATOM 1129 CA ARG A 156 18.134 10.547 37.589 1.00119.63 C -ATOM 1130 C ARG A 156 18.307 12.024 37.931 1.00114.24 C -ATOM 1131 O ARG A 156 17.358 12.816 37.811 1.00113.17 O -ATOM 1132 CB ARG A 156 17.885 9.739 38.864 1.00114.61 C -ATOM 1133 CG ARG A 156 17.832 8.230 38.667 1.00120.85 C -ATOM 1134 CD ARG A 156 17.051 7.570 39.798 1.00135.20 C -ATOM 1135 NE ARG A 156 17.063 6.113 39.717 1.00139.80 N -ATOM 1136 CZ ARG A 156 17.702 5.320 40.567 1.00136.77 C -ATOM 1137 NH1 ARG A 156 18.386 5.809 41.589 1.00135.82 N -ATOM 1138 NH2 ARG A 156 17.648 4.002 40.390 1.00124.62 N -ATOM 1139 N SER A 157 19.503 12.406 38.385 1.00110.70 N -ATOM 1140 CA SER A 157 19.777 13.812 38.661 1.00108.33 C -ATOM 1141 C SER A 157 19.559 14.661 37.417 1.00114.48 C -ATOM 1142 O SER A 157 19.036 15.782 37.500 1.00115.60 O -ATOM 1143 CB SER A 157 21.206 13.970 39.177 1.00110.84 C -ATOM 1144 OG SER A 157 21.508 12.983 40.146 1.00118.46 O -ATOM 1145 N LEU A 158 19.950 14.139 36.251 1.00114.39 N -ATOM 1146 CA LEU A 158 19.700 14.848 35.003 1.00110.20 C -ATOM 1147 C LEU A 158 18.207 14.984 34.742 1.00113.62 C -ATOM 1148 O LEU A 158 17.753 16.025 34.262 1.00117.85 O -ATOM 1149 CB LEU A 158 20.385 14.136 33.838 1.00109.76 C -ATOM 1150 CG LEU A 158 20.275 14.856 32.492 1.00107.82 C -ATOM 1151 CD1 LEU A 158 20.842 16.265 32.589 1.00104.53 C -ATOM 1152 CD2 LEU A 158 20.976 14.071 31.398 1.00102.22 C -ATOM 1153 N VAL A 159 17.427 13.947 35.064 1.00115.48 N -ATOM 1154 CA VAL A 159 15.976 14.020 34.896 1.00110.95 C -ATOM 1155 C VAL A 159 15.396 15.146 35.744 1.00116.45 C -ATOM 1156 O VAL A 159 14.552 15.924 35.279 1.00116.31 O -ATOM 1157 CB VAL A 159 15.324 12.667 35.241 1.00110.93 C -ATOM 1158 CG1 VAL A 159 13.810 12.778 35.190 1.00109.65 C -ATOM 1159 CG2 VAL A 159 15.807 11.582 34.293 1.00106.97 C -ATOM 1160 N GLN A 160 15.844 15.254 36.998 1.00111.96 N -ATOM 1161 CA GLN A 160 15.317 16.288 37.889 1.00107.72 C -ATOM 1162 C GLN A 160 15.725 17.688 37.426 1.00116.30 C -ATOM 1163 O GLN A 160 14.897 18.613 37.388 1.00120.97 O -ATOM 1164 CB GLN A 160 15.782 16.020 39.321 1.00112.74 C -ATOM 1165 CG GLN A 160 15.466 14.603 39.797 1.00118.76 C -ATOM 1166 CD GLN A 160 15.748 14.386 41.274 1.00114.23 C -ATOM 1167 OE1 GLN A 160 16.883 14.529 41.732 1.00 98.01 O -ATOM 1168 NE2 GLN A 160 14.711 14.032 42.027 1.00116.94 N -ATOM 1169 N GLU A 161 17.001 17.862 37.067 1.00119.47 N -ATOM 1170 CA GLU A 161 17.448 19.141 36.518 1.00121.65 C -ATOM 1171 C GLU A 161 16.651 19.514 35.273 1.00129.58 C -ATOM 1172 O GLU A 161 16.249 20.675 35.104 1.00134.56 O -ATOM 1173 CB GLU A 161 18.945 19.079 36.203 1.00123.19 C -ATOM 1174 CG GLU A 161 19.446 20.177 35.272 1.00129.48 C -ATOM 1175 CD GLU A 161 19.458 21.549 35.918 1.00137.70 C -ATOM 1176 OE1 GLU A 161 20.191 21.733 36.912 1.00143.40 O -ATOM 1177 OE2 GLU A 161 18.734 22.443 35.434 1.00140.28 O -ATOM 1178 N MET A 162 16.396 18.536 34.400 1.00132.91 N -ATOM 1179 CA MET A 162 15.684 18.802 33.156 1.00131.53 C -ATOM 1180 C MET A 162 14.241 19.203 33.419 1.00130.28 C -ATOM 1181 O MET A 162 13.738 20.152 32.811 1.00132.07 O -ATOM 1182 CB MET A 162 15.739 17.577 32.238 1.00127.73 C -ATOM 1183 CG MET A 162 17.086 17.339 31.567 1.00118.92 C -ATOM 1184 SD MET A 162 17.707 18.778 30.678 1.00135.47 S -ATOM 1185 CE MET A 162 18.946 19.387 31.821 1.00116.22 C -ATOM 1186 N VAL A 163 13.546 18.486 34.308 1.00123.44 N -ATOM 1187 CA VAL A 163 12.152 18.840 34.565 1.00132.05 C -ATOM 1188 C VAL A 163 12.067 20.238 35.168 1.00134.20 C -ATOM 1189 O VAL A 163 11.227 21.049 34.758 1.00135.92 O -ATOM 1190 CB VAL A 163 11.450 17.779 35.441 1.00120.33 C -ATOM 1191 CG1 VAL A 163 12.175 17.549 36.739 1.00121.64 C -ATOM 1192 CG2 VAL A 163 10.019 18.196 35.724 1.00118.58 C -ATOM 1193 N GLY A 164 12.972 20.568 36.096 1.00139.10 N -ATOM 1194 CA GLY A 164 12.967 21.915 36.654 1.00142.84 C -ATOM 1195 C GLY A 164 13.192 22.990 35.603 1.00146.33 C -ATOM 1196 O GLY A 164 12.405 23.940 35.479 1.00145.50 O -ATOM 1197 N SER A 165 14.270 22.851 34.824 1.00149.67 N -ATOM 1198 CA SER A 165 14.603 23.874 33.839 1.00150.30 C -ATOM 1199 C SER A 165 13.524 23.990 32.769 1.00140.99 C -ATOM 1200 O SER A 165 13.133 25.101 32.395 1.00144.36 O -ATOM 1201 CB SER A 165 15.961 23.574 33.205 1.00155.71 C -ATOM 1202 OG SER A 165 17.003 23.708 34.155 1.00168.80 O -ATOM 1203 N PHE A 166 13.027 22.856 32.267 1.00139.52 N -ATOM 1204 CA PHE A 166 12.002 22.887 31.229 1.00138.74 C -ATOM 1205 C PHE A 166 10.713 23.510 31.744 1.00144.33 C -ATOM 1206 O PHE A 166 10.053 24.266 31.022 1.00140.37 O -ATOM 1207 CB PHE A 166 11.740 21.476 30.701 1.00127.51 C -ATOM 1208 CG PHE A 166 12.760 21.003 29.704 1.00119.46 C -ATOM 1209 CD1 PHE A 166 13.431 21.906 28.894 1.00114.64 C -ATOM 1210 CD2 PHE A 166 13.048 19.653 29.575 1.00117.24 C -ATOM 1211 CE1 PHE A 166 14.368 21.472 27.975 1.00112.84 C -ATOM 1212 CE2 PHE A 166 13.986 19.213 28.659 1.00114.38 C -ATOM 1213 CZ PHE A 166 14.646 20.123 27.858 1.00111.74 C -ATOM 1214 N GLY A 167 10.325 23.192 32.983 1.00153.03 N -ATOM 1215 CA GLY A 167 9.193 23.880 33.576 1.00151.70 C -ATOM 1216 C GLY A 167 9.385 25.381 33.577 1.00152.39 C -ATOM 1217 O GLY A 167 8.529 26.131 33.098 1.00148.65 O -ATOM 1218 N LYS A 168 10.537 25.838 34.081 1.00143.69 N -ATOM 1219 CA LYS A 168 10.807 27.275 34.104 1.00142.93 C -ATOM 1220 C LYS A 168 10.719 27.884 32.707 1.00142.02 C -ATOM 1221 O LYS A 168 10.188 28.987 32.532 1.00139.41 O -ATOM 1222 CB LYS A 168 12.181 27.547 34.714 1.00141.24 C -ATOM 1223 CG LYS A 168 12.535 29.024 34.768 1.00143.59 C -ATOM 1224 CD LYS A 168 13.939 29.249 35.296 1.00148.80 C -ATOM 1225 CE LYS A 168 14.277 30.733 35.334 1.00147.29 C -ATOM 1226 NZ LYS A 168 15.641 30.987 35.874 1.00143.49 N -ATOM 1227 N ARG A 169 11.226 27.172 31.697 1.00143.02 N -ATOM 1228 CA ARG A 169 11.295 27.735 30.350 1.00135.12 C -ATOM 1229 C ARG A 169 9.912 27.838 29.718 1.00126.57 C -ATOM 1230 O ARG A 169 9.505 28.914 29.262 1.00124.60 O -ATOM 1231 CB ARG A 169 12.223 26.895 29.471 1.00127.18 C -ATOM 1232 CG ARG A 169 13.655 26.796 29.973 1.00129.61 C -ATOM 1233 CD ARG A 169 14.462 28.055 29.708 1.00132.18 C -ATOM 1234 NE ARG A 169 14.853 28.160 28.308 1.00135.23 N -ATOM 1235 CZ ARG A 169 15.834 27.462 27.750 1.00129.71 C -ATOM 1236 NH1 ARG A 169 16.539 26.582 28.444 1.00126.04 N -ATOM 1237 NH2 ARG A 169 16.111 27.647 26.463 1.00126.65 N -ATOM 1238 N LEU A 170 9.171 26.729 29.682 1.00127.67 N -ATOM 1239 CA LEU A 170 7.935 26.655 28.913 1.00125.70 C -ATOM 1240 C LEU A 170 6.677 26.706 29.779 1.00132.52 C -ATOM 1241 O LEU A 170 5.605 26.298 29.318 1.00133.41 O -ATOM 1242 CB LEU A 170 7.929 25.394 28.041 1.00120.70 C -ATOM 1243 CG LEU A 170 8.211 24.024 28.672 1.00119.45 C -ATOM 1244 CD1 LEU A 170 6.973 23.393 29.288 1.00124.97 C -ATOM 1245 CD2 LEU A 170 8.847 23.081 27.664 1.00119.43 C -ATOM 1246 N ALA A 171 6.774 27.207 31.015 1.00126.91 N -ATOM 1247 CA ALA A 171 5.566 27.386 31.814 1.00124.44 C -ATOM 1248 C ALA A 171 4.632 28.427 31.209 1.00121.06 C -ATOM 1249 O ALA A 171 3.409 28.331 31.371 1.00119.29 O -ATOM 1250 CB ALA A 171 5.941 27.771 33.245 1.00129.83 C -ATOM 1251 N THR A 172 5.185 29.425 30.511 1.00123.49 N -ATOM 1252 CA THR A 172 4.362 30.487 29.936 1.00122.12 C -ATOM 1253 C THR A 172 3.314 29.931 28.981 1.00121.85 C -ATOM 1254 O THR A 172 2.201 30.461 28.894 1.00120.96 O -ATOM 1255 CB THR A 172 5.245 31.510 29.217 1.00126.20 C -ATOM 1256 OG1 THR A 172 4.523 32.084 28.119 1.00122.28 O -ATOM 1257 CG2 THR A 172 6.523 30.856 28.700 1.00127.12 C -ATOM 1258 N TYR A 173 3.648 28.860 28.259 1.00121.82 N -ATOM 1259 CA TYR A 173 2.706 28.282 27.306 1.00123.38 C -ATOM 1260 C TYR A 173 1.521 27.616 27.994 1.00121.08 C -ATOM 1261 O TYR A 173 0.484 27.406 27.356 1.00123.96 O -ATOM 1262 CB TYR A 173 3.417 27.263 26.412 1.00125.09 C -ATOM 1263 CG TYR A 173 4.627 27.800 25.680 1.00124.52 C -ATOM 1264 CD1 TYR A 173 4.507 28.333 24.405 1.00128.69 C -ATOM 1265 CD2 TYR A 173 5.889 27.766 26.262 1.00122.43 C -ATOM 1266 CE1 TYR A 173 5.608 28.821 23.729 1.00136.59 C -ATOM 1267 CE2 TYR A 173 6.997 28.254 25.593 1.00126.53 C -ATOM 1268 CZ TYR A 173 6.850 28.780 24.327 1.00137.11 C -ATOM 1269 OH TYR A 173 7.945 29.267 23.651 1.00139.92 O -ATOM 1270 N GLY A 174 1.644 27.284 29.274 1.00122.93 N -ATOM 1271 CA GLY A 174 0.627 26.511 29.952 1.00121.09 C -ATOM 1272 C GLY A 174 0.853 25.018 29.923 1.00126.77 C -ATOM 1273 O GLY A 174 -0.108 24.256 30.083 1.00124.07 O -ATOM 1274 N ILE A 175 2.089 24.577 29.713 1.00120.71 N -ATOM 1275 CA ILE A 175 2.420 23.162 29.678 1.00119.10 C -ATOM 1276 C ILE A 175 2.832 22.723 31.077 1.00112.25 C -ATOM 1277 O ILE A 175 3.197 23.539 31.927 1.00113.93 O -ATOM 1278 CB ILE A 175 3.537 22.880 28.650 1.00119.67 C -ATOM 1279 CG1 ILE A 175 3.452 23.861 27.481 1.00117.94 C -ATOM 1280 CG2 ILE A 175 3.459 21.456 28.130 1.00117.01 C -ATOM 1281 CD1 ILE A 175 2.301 23.601 26.537 1.00122.36 C -ATOM 1282 N THR A 176 2.767 21.416 31.325 1.00115.41 N -ATOM 1283 CA THR A 176 3.185 20.835 32.597 1.00120.22 C -ATOM 1284 C THR A 176 4.173 19.712 32.322 1.00122.24 C -ATOM 1285 O THR A 176 3.854 18.764 31.596 1.00118.22 O -ATOM 1286 CB THR A 176 1.986 20.312 33.399 1.00122.99 C -ATOM 1287 OG1 THR A 176 1.214 19.419 32.587 1.00131.66 O -ATOM 1288 CG2 THR A 176 1.105 21.465 33.868 1.00116.30 C -ATOM 1289 N VAL A 177 5.369 19.825 32.896 1.00123.86 N -ATOM 1290 CA VAL A 177 6.426 18.829 32.759 1.00121.62 C -ATOM 1291 C VAL A 177 6.636 18.164 34.113 1.00122.58 C -ATOM 1292 O VAL A 177 6.488 18.805 35.161 1.00118.09 O -ATOM 1293 CB VAL A 177 7.733 19.463 32.237 1.00116.64 C -ATOM 1294 CG1 VAL A 177 7.447 20.350 31.048 1.00125.48 C -ATOM 1295 CG2 VAL A 177 8.413 20.277 33.319 1.00127.23 C -ATOM 1296 N ALA A 178 6.961 16.874 34.097 1.00124.46 N -ATOM 1297 CA ALA A 178 7.150 16.176 35.362 1.00120.10 C -ATOM 1298 C ALA A 178 8.053 14.968 35.181 1.00116.68 C -ATOM 1299 O ALA A 178 8.260 14.472 34.070 1.00117.10 O -ATOM 1300 CB ALA A 178 5.816 15.748 35.976 1.00125.87 C -ATOM 1301 N GLU A 179 8.583 14.504 36.309 1.00120.92 N -ATOM 1302 CA GLU A 179 9.446 13.334 36.368 1.00125.44 C -ATOM 1303 C GLU A 179 8.632 12.150 36.870 1.00126.28 C -ATOM 1304 O GLU A 179 7.998 12.231 37.927 1.00127.08 O -ATOM 1305 CB GLU A 179 10.643 13.588 37.287 1.00130.01 C -ATOM 1306 CG GLU A 179 11.343 12.324 37.781 1.00136.11 C -ATOM 1307 CD GLU A 179 12.404 12.608 38.836 1.00135.52 C -ATOM 1308 OE1 GLU A 179 12.187 13.508 39.677 1.00128.82 O -ATOM 1309 OE2 GLU A 179 13.458 11.935 38.822 1.00134.27 O -ATOM 1310 N LEU A 180 8.647 11.057 36.114 1.00129.70 N -ATOM 1311 CA LEU A 180 8.022 9.826 36.571 1.00134.68 C -ATOM 1312 C LEU A 180 9.007 8.898 37.267 1.00148.88 C -ATOM 1313 O LEU A 180 8.580 8.004 38.007 1.00158.66 O -ATOM 1314 CB LEU A 180 7.364 9.104 35.391 1.00118.29 C -ATOM 1315 CG LEU A 180 6.384 7.974 35.704 1.00122.15 C -ATOM 1316 CD1 LEU A 180 5.523 8.309 36.914 1.00137.72 C -ATOM 1317 CD2 LEU A 180 5.514 7.730 34.497 1.00111.61 C -ATOM 1318 N THR A 181 10.308 9.114 37.070 1.00143.21 N -ATOM 1319 CA THR A 181 11.333 8.258 37.656 1.00150.76 C -ATOM 1320 C THR A 181 11.299 8.345 39.179 1.00167.66 C -ATOM 1321 O THR A 181 11.518 9.417 39.752 1.00163.01 O -ATOM 1322 CB THR A 181 12.711 8.656 37.131 1.00133.89 C -ATOM 1323 OG1 THR A 181 12.769 8.424 35.717 1.00113.69 O -ATOM 1324 CG2 THR A 181 13.800 7.846 37.821 1.00136.37 C -ATOM 1325 N GLY A 182 11.031 7.216 39.827 1.00218.73 N -ATOM 1326 CA GLY A 182 11.018 7.143 41.278 1.00225.31 C -ATOM 1327 C GLY A 182 10.788 5.716 41.718 1.00228.31 C -ATOM 1328 O GLY A 182 10.483 4.834 40.909 1.00224.25 O -ATOM 1329 N ASP A 183 10.947 5.498 43.027 1.00222.23 N -ATOM 1330 CA ASP A 183 10.701 4.174 43.591 1.00220.81 C -ATOM 1331 C ASP A 183 9.234 3.767 43.503 1.00222.24 C -ATOM 1332 O ASP A 183 8.933 2.568 43.514 1.00214.72 O -ATOM 1333 CB ASP A 183 11.176 4.121 45.046 1.00215.26 C -ATOM 1334 CG ASP A 183 10.363 5.020 45.966 1.00208.99 C -ATOM 1335 OD1 ASP A 183 9.719 5.967 45.467 1.00214.85 O -ATOM 1336 OD2 ASP A 183 10.371 4.779 47.193 1.00199.02 O -ATOM 1337 N HIS A 184 8.322 4.732 43.403 1.00231.42 N -ATOM 1338 CA HIS A 184 6.909 4.427 43.237 1.00224.93 C -ATOM 1339 C HIS A 184 6.639 3.894 41.835 1.00220.80 C -ATOM 1340 O HIS A 184 7.302 4.269 40.865 1.00219.11 O -ATOM 1341 CB HIS A 184 6.060 5.678 43.473 1.00225.34 C -ATOM 1342 CG HIS A 184 6.201 6.710 42.397 1.00226.04 C -ATOM 1343 ND1 HIS A 184 5.341 6.792 41.323 1.00219.55 N -ATOM 1344 CD2 HIS A 184 7.114 7.695 42.223 1.00223.86 C -ATOM 1345 CE1 HIS A 184 5.713 7.788 40.538 1.00216.72 C -ATOM 1346 NE2 HIS A 184 6.787 8.351 41.062 1.00219.00 N -ATOM 1347 N GLN A 185 5.642 3.020 41.729 1.00192.04 N -ATOM 1348 CA GLN A 185 5.184 2.559 40.427 1.00174.48 C -ATOM 1349 C GLN A 185 3.704 2.224 40.521 1.00165.48 C -ATOM 1350 O GLN A 185 3.142 2.125 41.613 1.00166.46 O -ATOM 1351 CB GLN A 185 6.001 1.362 39.928 1.00160.96 C -ATOM 1352 CG GLN A 185 7.009 1.729 38.841 1.00150.11 C -ATOM 1353 CD GLN A 185 6.363 2.458 37.668 1.00139.60 C -ATOM 1354 OE1 GLN A 185 5.845 1.831 36.743 1.00125.77 O -ATOM 1355 NE2 GLN A 185 6.390 3.787 37.705 1.00142.50 N -ATOM 1356 N LEU A 186 3.075 2.072 39.350 1.00160.42 N -ATOM 1357 CA LEU A 186 1.647 1.801 39.212 1.00155.31 C -ATOM 1358 C LEU A 186 0.839 3.037 39.606 1.00161.87 C -ATOM 1359 O LEU A 186 -0.398 3.020 39.569 1.00156.89 O -ATOM 1360 CB LEU A 186 1.229 0.578 40.044 1.00145.43 C -ATOM 1361 CG LEU A 186 1.979 -0.740 39.811 1.00137.95 C -ATOM 1362 CD1 LEU A 186 1.382 -1.850 40.659 1.00132.95 C -ATOM 1363 CD2 LEU A 186 1.994 -1.137 38.341 1.00129.29 C -ATOM 1364 N CYS A 187 1.538 4.122 39.952 1.00165.86 N -ATOM 1365 CA CYS A 187 0.924 5.403 40.282 1.00165.75 C -ATOM 1366 C CYS A 187 1.020 6.285 39.044 1.00163.18 C -ATOM 1367 O CYS A 187 2.113 6.711 38.654 1.00158.77 O -ATOM 1368 CB CYS A 187 1.609 6.052 41.482 1.00167.29 C -ATOM 1369 SG CYS A 187 0.866 7.602 42.027 1.00158.50 S -ATOM 1370 N LYS A 188 -0.122 6.535 38.410 1.00157.16 N -ATOM 1371 CA LYS A 188 -0.116 7.156 37.093 1.00150.47 C -ATOM 1372 C LYS A 188 -1.189 8.228 36.969 1.00150.53 C -ATOM 1373 O LYS A 188 -1.751 8.423 35.887 1.00144.80 O -ATOM 1374 CB LYS A 188 -0.287 6.098 35.998 1.00141.94 C -ATOM 1375 CG LYS A 188 -1.584 5.316 36.090 1.00140.74 C -ATOM 1376 CD LYS A 188 -1.798 4.487 34.836 1.00133.35 C -ATOM 1377 CE LYS A 188 -3.186 3.870 34.829 1.00122.80 C -ATOM 1378 NZ LYS A 188 -3.444 3.045 33.619 1.00103.09 N -ATOM 1379 N GLU A 189 -1.501 8.922 38.065 1.00154.09 N -ATOM 1380 CA GLU A 189 -2.302 10.132 37.943 1.00153.36 C -ATOM 1381 C GLU A 189 -1.491 11.301 37.399 1.00157.88 C -ATOM 1382 O GLU A 189 -2.080 12.246 36.860 1.00158.07 O -ATOM 1383 CB GLU A 189 -2.931 10.520 39.286 1.00151.40 C -ATOM 1384 CG GLU A 189 -3.994 9.559 39.780 1.00148.67 C -ATOM 1385 CD GLU A 189 -3.399 8.394 40.535 1.00142.66 C -ATOM 1386 OE1 GLU A 189 -2.169 8.398 40.748 1.00144.72 O -ATOM 1387 OE2 GLU A 189 -4.158 7.479 40.917 1.00131.61 O -ATOM 1388 N GLU A 190 -0.159 11.251 37.505 1.00163.15 N -ATOM 1389 CA GLU A 190 0.666 12.305 36.923 1.00166.10 C -ATOM 1390 C GLU A 190 0.877 12.101 35.430 1.00156.22 C -ATOM 1391 O GLU A 190 0.972 13.083 34.685 1.00149.66 O -ATOM 1392 CB GLU A 190 2.025 12.391 37.623 1.00173.24 C -ATOM 1393 CG GLU A 190 1.998 13.016 39.010 1.00175.84 C -ATOM 1394 CD GLU A 190 3.033 14.113 39.164 1.00189.54 C -ATOM 1395 OE1 GLU A 190 3.419 14.701 38.133 1.00191.28 O -ATOM 1396 OE2 GLU A 190 3.462 14.383 40.307 1.00194.51 O -ATOM 1397 N ILE A 191 0.948 10.850 34.968 1.00145.36 N -ATOM 1398 CA ILE A 191 1.067 10.623 33.533 1.00137.71 C -ATOM 1399 C ILE A 191 -0.146 11.164 32.789 1.00136.73 C -ATOM 1400 O ILE A 191 -0.074 11.419 31.583 1.00136.58 O -ATOM 1401 CB ILE A 191 1.274 9.126 33.228 1.00133.50 C -ATOM 1402 CG1 ILE A 191 1.893 8.959 31.845 1.00123.23 C -ATOM 1403 CG2 ILE A 191 -0.047 8.373 33.244 1.00133.21 C -ATOM 1404 CD1 ILE A 191 3.105 8.051 31.828 1.00118.92 C -ATOM 1405 N SER A 192 -1.267 11.356 33.486 1.00146.53 N -ATOM 1406 CA SER A 192 -2.474 11.847 32.831 1.00138.11 C -ATOM 1407 C SER A 192 -2.444 13.362 32.663 1.00136.47 C -ATOM 1408 O SER A 192 -2.942 13.887 31.662 1.00131.97 O -ATOM 1409 CB SER A 192 -3.711 11.423 33.627 1.00138.82 C -ATOM 1410 OG SER A 192 -3.663 11.903 34.960 1.00146.60 O -ATOM 1411 N ALA A 193 -1.863 14.076 33.628 1.00131.03 N -ATOM 1412 CA ALA A 193 -1.892 15.534 33.665 1.00132.67 C -ATOM 1413 C ALA A 193 -0.510 16.151 33.464 1.00134.52 C -ATOM 1414 O ALA A 193 -0.238 17.247 33.961 1.00131.31 O -ATOM 1415 CB ALA A 193 -2.494 16.021 34.982 1.00138.15 C -ATOM 1416 N THR A 194 0.373 15.464 32.743 1.00133.38 N -ATOM 1417 CA THR A 194 1.707 15.979 32.451 1.00131.42 C -ATOM 1418 C THR A 194 1.997 15.782 30.973 1.00121.66 C -ATOM 1419 O THR A 194 1.924 14.657 30.467 1.00119.01 O -ATOM 1420 CB THR A 194 2.774 15.292 33.305 1.00139.58 C -ATOM 1421 OG1 THR A 194 2.645 13.870 33.185 1.00142.90 O -ATOM 1422 CG2 THR A 194 2.613 15.699 34.759 1.00151.32 C -ATOM 1423 N GLN A 195 2.329 16.873 30.287 1.00120.44 N -ATOM 1424 CA GLN A 195 2.515 16.829 28.844 1.00115.67 C -ATOM 1425 C GLN A 195 3.945 16.506 28.438 1.00105.82 C -ATOM 1426 O GLN A 195 4.169 16.079 27.301 1.00100.03 O -ATOM 1427 CB GLN A 195 2.095 18.164 28.220 1.00110.78 C -ATOM 1428 CG GLN A 195 1.112 18.969 29.059 1.00114.23 C -ATOM 1429 CD GLN A 195 -0.192 18.241 29.301 1.00118.99 C -ATOM 1430 OE1 GLN A 195 -0.588 17.376 28.520 1.00114.67 O -ATOM 1431 NE2 GLN A 195 -0.864 18.582 30.395 1.00120.19 N -ATOM 1432 N ILE A 196 4.915 16.699 29.329 1.00114.00 N -ATOM 1433 CA ILE A 196 6.315 16.402 29.049 1.00106.87 C -ATOM 1434 C ILE A 196 6.829 15.546 30.198 1.00104.04 C -ATOM 1435 O ILE A 196 7.133 16.055 31.284 1.00109.87 O -ATOM 1436 CB ILE A 196 7.163 17.662 28.873 1.00106.09 C -ATOM 1437 CG1 ILE A 196 6.575 18.532 27.761 1.00103.97 C -ATOM 1438 CG2 ILE A 196 8.612 17.289 28.579 1.00100.86 C -ATOM 1439 CD1 ILE A 196 7.372 19.771 27.450 1.00102.50 C -ATOM 1440 N ILE A 197 6.927 14.251 29.959 1.00 95.22 N -ATOM 1441 CA ILE A 197 7.435 13.299 30.938 1.00 97.16 C -ATOM 1442 C ILE A 197 8.929 13.136 30.730 1.00102.66 C -ATOM 1443 O ILE A 197 9.370 12.751 29.644 1.00102.47 O -ATOM 1444 CB ILE A 197 6.727 11.945 30.795 1.00 91.29 C -ATOM 1445 CG1 ILE A 197 5.224 12.115 30.959 1.00105.85 C -ATOM 1446 CG2 ILE A 197 7.289 10.922 31.777 1.00 96.05 C -ATOM 1447 CD1 ILE A 197 4.444 11.047 30.239 1.00101.30 C -ATOM 1448 N VAL A 198 9.711 13.385 31.773 1.00102.36 N -ATOM 1449 CA VAL A 198 11.147 13.145 31.740 1.00 99.34 C -ATOM 1450 C VAL A 198 11.430 11.875 32.529 1.00102.68 C -ATOM 1451 O VAL A 198 10.989 11.741 33.677 1.00109.06 O -ATOM 1452 CB VAL A 198 11.935 14.339 32.301 1.00101.17 C -ATOM 1453 CG1 VAL A 198 13.379 14.279 31.830 1.00 99.75 C -ATOM 1454 CG2 VAL A 198 11.278 15.647 31.886 1.00102.15 C -ATOM 1455 N CYS A 199 12.160 10.943 31.918 1.00 93.46 N -ATOM 1456 CA CYS A 199 12.398 9.665 32.577 1.00 93.13 C -ATOM 1457 C CYS A 199 13.705 9.050 32.096 1.00 91.93 C -ATOM 1458 O CYS A 199 14.287 9.468 31.092 1.00 93.31 O -ATOM 1459 CB CYS A 199 11.248 8.689 32.329 1.00 90.09 C -ATOM 1460 SG CYS A 199 11.269 7.967 30.673 1.00 79.74 S -ATOM 1461 N THR A 200 14.153 8.037 32.835 1.00 89.85 N -ATOM 1462 CA THR A 200 15.316 7.252 32.463 1.00 88.86 C -ATOM 1463 C THR A 200 14.918 6.154 31.481 1.00 87.24 C -ATOM 1464 O THR A 200 13.759 5.733 31.446 1.00 90.00 O -ATOM 1465 CB THR A 200 15.956 6.634 33.702 1.00 87.28 C -ATOM 1466 OG1 THR A 200 15.039 5.715 34.307 1.00 99.38 O -ATOM 1467 CG2 THR A 200 16.328 7.717 34.704 1.00 95.97 C -ATOM 1468 N PRO A 201 15.865 5.673 30.665 1.00 87.22 N -ATOM 1469 CA PRO A 201 15.515 4.633 29.680 1.00 85.57 C -ATOM 1470 C PRO A 201 14.892 3.395 30.297 1.00 81.31 C -ATOM 1471 O PRO A 201 13.978 2.805 29.711 1.00 76.24 O -ATOM 1472 CB PRO A 201 16.864 4.318 29.021 1.00 81.75 C -ATOM 1473 CG PRO A 201 17.660 5.555 29.193 1.00 84.87 C -ATOM 1474 CD PRO A 201 17.266 6.106 30.527 1.00 89.10 C -ATOM 1475 N GLU A 202 15.360 2.987 31.474 1.00 87.74 N -ATOM 1476 CA GLU A 202 14.817 1.788 32.100 1.00 89.82 C -ATOM 1477 C GLU A 202 13.433 2.043 32.685 1.00 82.28 C -ATOM 1478 O GLU A 202 12.592 1.135 32.711 1.00 79.75 O -ATOM 1479 CB GLU A 202 15.804 1.289 33.151 1.00 88.23 C -ATOM 1480 CG GLU A 202 17.199 1.113 32.555 1.00 99.30 C -ATOM 1481 CD GLU A 202 18.294 1.009 33.592 1.00129.46 C -ATOM 1482 OE1 GLU A 202 17.979 1.034 34.802 1.00149.60 O -ATOM 1483 OE2 GLU A 202 19.473 0.905 33.190 1.00117.63 O -ATOM 1484 N LYS A 203 13.168 3.279 33.118 1.00 82.74 N -ATOM 1485 CA LYS A 203 11.815 3.658 33.512 1.00 82.81 C -ATOM 1486 C LYS A 203 10.844 3.512 32.345 1.00 85.27 C -ATOM 1487 O LYS A 203 9.805 2.848 32.461 1.00 87.70 O -ATOM 1488 CB LYS A 203 11.811 5.096 34.032 1.00 92.52 C -ATOM 1489 CG LYS A 203 10.522 5.503 34.715 1.00104.58 C -ATOM 1490 CD LYS A 203 10.445 4.907 36.108 1.00119.28 C -ATOM 1491 CE LYS A 203 9.118 5.219 36.765 1.00128.29 C -ATOM 1492 NZ LYS A 203 9.138 4.918 38.225 1.00150.15 N -ATOM 1493 N TRP A 204 11.164 4.137 31.208 1.00 78.17 N -ATOM 1494 CA TRP A 204 10.301 4.021 30.038 1.00 77.72 C -ATOM 1495 C TRP A 204 10.216 2.581 29.553 1.00 74.17 C -ATOM 1496 O TRP A 204 9.179 2.164 29.027 1.00 77.33 O -ATOM 1497 CB TRP A 204 10.801 4.933 28.918 1.00 77.02 C -ATOM 1498 CG TRP A 204 9.809 5.107 27.807 1.00 82.76 C -ATOM 1499 CD1 TRP A 204 9.800 4.462 26.603 1.00 77.71 C -ATOM 1500 CD2 TRP A 204 8.674 5.982 27.802 1.00 88.63 C -ATOM 1501 NE1 TRP A 204 8.733 4.888 25.847 1.00 81.06 N -ATOM 1502 CE2 TRP A 204 8.025 5.818 26.562 1.00 87.76 C -ATOM 1503 CE3 TRP A 204 8.144 6.887 28.727 1.00 88.74 C -ATOM 1504 CZ2 TRP A 204 6.872 6.527 26.223 1.00 89.87 C -ATOM 1505 CZ3 TRP A 204 7.001 7.589 28.388 1.00 91.10 C -ATOM 1506 CH2 TRP A 204 6.379 7.406 27.147 1.00 87.67 C -ATOM 1507 N ASP A 205 11.283 1.805 29.743 1.00 75.08 N -ATOM 1508 CA ASP A 205 11.259 0.396 29.372 1.00 76.06 C -ATOM 1509 C ASP A 205 10.224 -0.367 30.192 1.00 75.68 C -ATOM 1510 O ASP A 205 9.379 -1.079 29.634 1.00 74.68 O -ATOM 1511 CB ASP A 205 12.657 -0.205 29.549 1.00 77.69 C -ATOM 1512 CG ASP A 205 12.805 -1.562 28.881 1.00 77.51 C -ATOM 1513 OD1 ASP A 205 11.911 -1.949 28.100 1.00 77.20 O -ATOM 1514 OD2 ASP A 205 13.822 -2.242 29.142 1.00 80.55 O -ATOM 1515 N ILE A 206 10.265 -0.221 31.522 1.00 82.34 N -ATOM 1516 CA ILE A 206 9.304 -0.940 32.360 1.00 84.15 C -ATOM 1517 C ILE A 206 7.889 -0.419 32.131 1.00 84.03 C -ATOM 1518 O ILE A 206 6.917 -1.167 32.287 1.00 78.30 O -ATOM 1519 CB ILE A 206 9.685 -0.870 33.854 1.00 71.79 C -ATOM 1520 CG1 ILE A 206 9.508 0.547 34.402 1.00 71.88 C -ATOM 1521 CG2 ILE A 206 11.108 -1.371 34.071 1.00 79.66 C -ATOM 1522 CD1 ILE A 206 9.695 0.661 35.895 1.00 89.95 C -ATOM 1523 N ILE A 207 7.742 0.853 31.754 1.00 84.55 N -ATOM 1524 CA ILE A 207 6.408 1.396 31.510 1.00 80.85 C -ATOM 1525 C ILE A 207 5.827 0.830 30.219 1.00 84.44 C -ATOM 1526 O ILE A 207 4.679 0.369 30.187 1.00 82.56 O -ATOM 1527 CB ILE A 207 6.449 2.934 31.489 1.00 78.69 C -ATOM 1528 CG1 ILE A 207 6.653 3.472 32.904 1.00 82.47 C -ATOM 1529 CG2 ILE A 207 5.177 3.501 30.874 1.00 84.57 C -ATOM 1530 CD1 ILE A 207 6.972 4.942 32.946 1.00 88.26 C -ATOM 1531 N THR A 208 6.612 0.839 29.143 1.00 83.86 N -ATOM 1532 CA THR A 208 6.139 0.447 27.825 1.00 80.81 C -ATOM 1533 C THR A 208 6.233 -1.052 27.565 1.00 83.11 C -ATOM 1534 O THR A 208 5.784 -1.508 26.509 1.00 89.03 O -ATOM 1535 CB THR A 208 6.908 1.211 26.750 1.00 81.12 C -ATOM 1536 OG1 THR A 208 8.309 0.953 26.886 1.00 92.76 O -ATOM 1537 CG2 THR A 208 6.650 2.698 26.895 1.00 79.44 C -ATOM 1538 N ARG A 209 6.799 -1.837 28.480 1.00 82.53 N -ATOM 1539 CA ARG A 209 6.589 -3.277 28.386 1.00 78.64 C -ATOM 1540 C ARG A 209 5.416 -3.750 29.234 1.00 83.63 C -ATOM 1541 O ARG A 209 5.084 -4.941 29.199 1.00 79.79 O -ATOM 1542 CB ARG A 209 7.858 -4.048 28.774 1.00 76.31 C -ATOM 1543 CG ARG A 209 8.280 -3.899 30.216 1.00 76.33 C -ATOM 1544 CD ARG A 209 9.389 -4.875 30.561 1.00 78.07 C -ATOM 1545 NE ARG A 209 10.695 -4.488 30.039 1.00 73.72 N -ATOM 1546 CZ ARG A 209 11.785 -5.242 30.124 1.00 72.12 C -ATOM 1547 NH1 ARG A 209 11.762 -6.431 30.706 1.00 66.07 N -ATOM 1548 NH2 ARG A 209 12.924 -4.795 29.604 1.00 73.49 N -ATOM 1549 N LYS A 210 4.783 -2.849 29.986 1.00 85.76 N -ATOM 1550 CA LYS A 210 3.530 -3.173 30.656 1.00 89.54 C -ATOM 1551 C LYS A 210 2.410 -3.300 29.633 1.00102.92 C -ATOM 1552 O LYS A 210 2.352 -2.546 28.657 1.00106.36 O -ATOM 1553 CB LYS A 210 3.165 -2.094 31.677 1.00 90.73 C -ATOM 1554 CG LYS A 210 3.857 -2.206 33.027 1.00 90.97 C -ATOM 1555 CD LYS A 210 3.464 -1.038 33.922 1.00 88.13 C -ATOM 1556 CE LYS A 210 4.256 -1.036 35.218 1.00 95.02 C -ATOM 1557 NZ LYS A 210 4.034 0.214 35.997 1.00110.15 N -ATOM 1558 N GLY A 211 1.520 -4.263 29.862 1.00120.39 N -ATOM 1559 CA GLY A 211 0.339 -4.373 29.030 1.00119.91 C -ATOM 1560 C GLY A 211 -0.459 -3.084 29.041 1.00121.52 C -ATOM 1561 O GLY A 211 -0.547 -2.397 30.059 1.00127.62 O -ATOM 1562 N GLY A 212 -1.042 -2.746 27.895 1.00104.42 N -ATOM 1563 CA GLY A 212 -1.758 -1.484 27.802 1.00106.77 C -ATOM 1564 C GLY A 212 -0.813 -0.307 27.724 1.00119.18 C -ATOM 1565 O GLY A 212 -1.109 0.765 28.266 1.00122.70 O -ATOM 1566 N GLU A 213 0.329 -0.489 27.058 1.00125.98 N -ATOM 1567 CA GLU A 213 1.288 0.597 26.911 1.00125.02 C -ATOM 1568 C GLU A 213 0.682 1.784 26.175 1.00132.63 C -ATOM 1569 O GLU A 213 1.081 2.929 26.417 1.00129.90 O -ATOM 1570 CB GLU A 213 2.529 0.091 26.180 1.00118.78 C -ATOM 1571 CG GLU A 213 2.225 -0.571 24.846 1.00126.10 C -ATOM 1572 CD GLU A 213 3.475 -0.973 24.087 1.00138.24 C -ATOM 1573 OE1 GLU A 213 4.393 -0.134 23.958 1.00131.19 O -ATOM 1574 OE2 GLU A 213 3.544 -2.135 23.631 1.00148.98 O -ATOM 1575 N ARG A 214 -0.293 1.532 25.293 1.00140.82 N -ATOM 1576 CA ARG A 214 -0.915 2.607 24.527 1.00137.20 C -ATOM 1577 C ARG A 214 -1.511 3.678 25.429 1.00137.34 C -ATOM 1578 O ARG A 214 -1.431 4.868 25.102 1.00140.77 O -ATOM 1579 CB ARG A 214 -1.982 2.040 23.596 1.00131.06 C -ATOM 1580 CG ARG A 214 -1.399 1.248 22.430 1.00137.12 C -ATOM 1581 CD ARG A 214 -2.064 1.615 21.111 1.00138.06 C -ATOM 1582 NE ARG A 214 -1.850 3.012 20.749 1.00137.95 N -ATOM 1583 CZ ARG A 214 -0.711 3.499 20.274 1.00140.87 C -ATOM 1584 NH1 ARG A 214 0.361 2.736 20.133 1.00137.80 N -ATOM 1585 NH2 ARG A 214 -0.644 4.784 19.939 1.00129.68 N -ATOM 1586 N THR A 215 -2.088 3.286 26.573 1.00127.14 N -ATOM 1587 CA THR A 215 -2.586 4.268 27.538 1.00122.19 C -ATOM 1588 C THR A 215 -1.595 5.404 27.757 1.00120.99 C -ATOM 1589 O THR A 215 -2.002 6.552 27.964 1.00106.73 O -ATOM 1590 CB THR A 215 -2.904 3.594 28.873 1.00115.07 C -ATOM 1591 OG1 THR A 215 -3.696 2.412 28.646 1.00103.37 O -ATOM 1592 CG2 THR A 215 -3.669 4.536 29.776 1.00109.66 C -ATOM 1593 N TYR A 216 -0.299 5.113 27.673 1.00116.69 N -ATOM 1594 CA TYR A 216 0.753 6.119 27.744 1.00113.54 C -ATOM 1595 C TYR A 216 1.284 6.508 26.371 1.00116.86 C -ATOM 1596 O TYR A 216 1.591 7.682 26.139 1.00114.95 O -ATOM 1597 CB TYR A 216 1.919 5.619 28.612 1.00110.96 C -ATOM 1598 CG TYR A 216 1.486 4.752 29.782 1.00112.70 C -ATOM 1599 CD1 TYR A 216 1.351 3.373 29.639 1.00111.62 C -ATOM 1600 CD2 TYR A 216 1.215 5.307 31.028 1.00110.41 C -ATOM 1601 CE1 TYR A 216 0.951 2.577 30.697 1.00105.74 C -ATOM 1602 CE2 TYR A 216 0.816 4.518 32.093 1.00109.18 C -ATOM 1603 CZ TYR A 216 0.685 3.156 31.922 1.00106.53 C -ATOM 1604 OH TYR A 216 0.287 2.377 32.986 1.00113.76 O -ATOM 1605 N THR A 217 1.384 5.552 25.449 1.00120.25 N -ATOM 1606 CA THR A 217 2.032 5.766 24.160 1.00121.51 C -ATOM 1607 C THR A 217 1.087 6.304 23.089 1.00124.43 C -ATOM 1608 O THR A 217 1.535 6.588 21.971 1.00133.35 O -ATOM 1609 CB THR A 217 2.668 4.455 23.671 1.00125.78 C -ATOM 1610 OG1 THR A 217 3.091 3.682 24.800 1.00122.93 O -ATOM 1611 CG2 THR A 217 3.878 4.736 22.790 1.00123.92 C -ATOM 1612 N GLN A 218 -0.201 6.469 23.400 1.00116.65 N -ATOM 1613 CA GLN A 218 -1.159 6.858 22.371 1.00119.50 C -ATOM 1614 C GLN A 218 -0.932 8.293 21.915 1.00115.28 C -ATOM 1615 O GLN A 218 -0.905 8.574 20.711 1.00116.60 O -ATOM 1616 CB GLN A 218 -2.588 6.673 22.883 1.00126.38 C -ATOM 1617 CG GLN A 218 -3.498 5.944 21.907 1.00128.77 C -ATOM 1618 CD GLN A 218 -4.717 5.345 22.581 1.00120.06 C -ATOM 1619 OE1 GLN A 218 -4.829 5.354 23.808 1.00111.20 O -ATOM 1620 NE2 GLN A 218 -5.638 4.818 21.781 1.00114.71 N -ATOM 1621 N LEU A 219 -0.764 9.216 22.861 1.00113.86 N -ATOM 1622 CA LEU A 219 -0.583 10.625 22.543 1.00112.42 C -ATOM 1623 C LEU A 219 0.883 11.026 22.435 1.00113.27 C -ATOM 1624 O LEU A 219 1.188 12.224 22.442 1.00108.17 O -ATOM 1625 CB LEU A 219 -1.287 11.499 23.583 1.00111.22 C -ATOM 1626 CG LEU A 219 -2.767 11.773 23.316 1.00112.59 C -ATOM 1627 CD1 LEU A 219 -3.256 12.938 24.164 1.00116.13 C -ATOM 1628 CD2 LEU A 219 -3.007 12.038 21.837 1.00115.99 C -ATOM 1629 N VAL A 220 1.791 10.058 22.335 1.00112.99 N -ATOM 1630 CA VAL A 220 3.206 10.371 22.177 1.00107.27 C -ATOM 1631 C VAL A 220 3.446 10.867 20.758 1.00105.84 C -ATOM 1632 O VAL A 220 3.232 10.138 19.783 1.00104.95 O -ATOM 1633 CB VAL A 220 4.079 9.152 22.494 1.00108.96 C -ATOM 1634 CG1 VAL A 220 5.509 9.402 22.054 1.00104.64 C -ATOM 1635 CG2 VAL A 220 4.030 8.844 23.976 1.00111.10 C -ATOM 1636 N ARG A 221 3.885 12.120 20.638 1.00100.87 N -ATOM 1637 CA ARG A 221 4.229 12.696 19.348 1.00105.08 C -ATOM 1638 C ARG A 221 5.723 12.903 19.163 1.00105.88 C -ATOM 1639 O ARG A 221 6.186 12.942 18.019 1.00107.93 O -ATOM 1640 CB ARG A 221 3.530 14.050 19.153 1.00102.91 C -ATOM 1641 CG ARG A 221 2.131 14.152 19.743 1.00105.08 C -ATOM 1642 CD ARG A 221 1.044 13.833 18.727 1.00103.15 C -ATOM 1643 NE ARG A 221 0.880 12.401 18.514 1.00107.68 N -ATOM 1644 CZ ARG A 221 1.165 11.772 17.382 1.00116.59 C -ATOM 1645 NH1 ARG A 221 1.633 12.422 16.329 1.00122.35 N -ATOM 1646 NH2 ARG A 221 0.965 10.459 17.301 1.00117.75 N -ATOM 1647 N LEU A 222 6.484 13.035 20.250 1.00100.98 N -ATOM 1648 CA LEU A 222 7.893 13.406 20.182 1.00 92.30 C -ATOM 1649 C LEU A 222 8.668 12.617 21.225 1.00 92.20 C -ATOM 1650 O LEU A 222 8.388 12.729 22.423 1.00 97.36 O -ATOM 1651 CB LEU A 222 8.071 14.908 20.411 1.00 90.79 C -ATOM 1652 CG LEU A 222 9.512 15.395 20.544 1.00 90.79 C -ATOM 1653 CD1 LEU A 222 10.287 15.035 19.299 1.00 89.06 C -ATOM 1654 CD2 LEU A 222 9.557 16.893 20.784 1.00 89.76 C -ATOM 1655 N ILE A 223 9.647 11.836 20.777 1.00 88.25 N -ATOM 1656 CA ILE A 223 10.525 11.078 21.660 1.00 84.41 C -ATOM 1657 C ILE A 223 11.934 11.640 21.519 1.00 86.30 C -ATOM 1658 O ILE A 223 12.534 11.575 20.437 1.00 84.11 O -ATOM 1659 CB ILE A 223 10.496 9.575 21.343 1.00 83.07 C -ATOM 1660 CG1 ILE A 223 9.110 8.992 21.614 1.00 83.76 C -ATOM 1661 CG2 ILE A 223 11.548 8.833 22.154 1.00 81.25 C -ATOM 1662 CD1 ILE A 223 9.055 7.479 21.492 1.00 85.56 C -ATOM 1663 N ILE A 224 12.458 12.193 22.610 1.00 87.26 N -ATOM 1664 CA ILE A 224 13.821 12.709 22.663 1.00 86.55 C -ATOM 1665 C ILE A 224 14.688 11.709 23.410 1.00 85.45 C -ATOM 1666 O ILE A 224 14.276 11.157 24.438 1.00 88.83 O -ATOM 1667 CB ILE A 224 13.867 14.097 23.333 1.00 83.56 C -ATOM 1668 CG1 ILE A 224 13.031 15.097 22.532 1.00 86.56 C -ATOM 1669 CG2 ILE A 224 15.306 14.584 23.472 1.00 82.01 C -ATOM 1670 CD1 ILE A 224 13.146 16.525 23.016 1.00 80.01 C -ATOM 1671 N LEU A 225 15.885 11.459 22.885 1.00 86.27 N -ATOM 1672 CA LEU A 225 16.863 10.579 23.518 1.00 86.14 C -ATOM 1673 C LEU A 225 18.140 11.388 23.706 1.00 82.28 C -ATOM 1674 O LEU A 225 18.890 11.610 22.751 1.00 82.95 O -ATOM 1675 CB LEU A 225 17.112 9.322 22.688 1.00 84.16 C -ATOM 1676 CG LEU A 225 15.930 8.360 22.532 1.00 82.25 C -ATOM 1677 CD1 LEU A 225 15.071 8.747 21.338 1.00 84.47 C -ATOM 1678 CD2 LEU A 225 16.409 6.917 22.416 1.00 72.02 C -ATOM 1679 N ASP A 226 18.370 11.838 24.935 1.00 90.31 N -ATOM 1680 CA ASP A 226 19.559 12.599 25.280 1.00 87.06 C -ATOM 1681 C ASP A 226 20.682 11.648 25.675 1.00 88.69 C -ATOM 1682 O ASP A 226 20.436 10.604 26.288 1.00 84.17 O -ATOM 1683 CB ASP A 226 19.256 13.568 26.424 1.00 83.71 C -ATOM 1684 CG ASP A 226 20.440 14.442 26.778 1.00 94.94 C -ATOM 1685 OD1 ASP A 226 21.354 14.582 25.935 1.00 99.19 O -ATOM 1686 OD2 ASP A 226 20.460 14.984 27.903 1.00 99.31 O -ATOM 1687 N GLU A 227 21.912 12.016 25.316 1.00 91.41 N -ATOM 1688 CA GLU A 227 23.101 11.204 25.576 1.00 91.02 C -ATOM 1689 C GLU A 227 22.923 9.790 25.015 1.00 90.60 C -ATOM 1690 O GLU A 227 22.944 8.788 25.736 1.00 84.96 O -ATOM 1691 CB GLU A 227 23.433 11.170 27.073 1.00 94.69 C -ATOM 1692 CG GLU A 227 23.420 12.534 27.771 1.00 95.38 C -ATOM 1693 CD GLU A 227 24.580 13.427 27.374 1.00110.43 C -ATOM 1694 OE1 GLU A 227 25.727 12.931 27.315 1.00123.59 O -ATOM 1695 OE2 GLU A 227 24.342 14.627 27.121 1.00112.66 O -ATOM 1696 N ILE A 228 22.748 9.728 23.692 1.00 87.37 N -ATOM 1697 CA ILE A 228 22.577 8.442 23.030 1.00 83.00 C -ATOM 1698 C ILE A 228 23.815 7.556 23.140 1.00 87.20 C -ATOM 1699 O ILE A 228 23.694 6.332 23.015 1.00 80.57 O -ATOM 1700 CB ILE A 228 22.190 8.635 21.552 1.00 87.27 C -ATOM 1701 CG1 ILE A 228 21.042 9.635 21.427 1.00 86.24 C -ATOM 1702 CG2 ILE A 228 21.758 7.313 20.928 1.00 83.43 C -ATOM 1703 CD1 ILE A 228 20.229 9.430 20.186 1.00 82.17 C -ATOM 1704 N HIS A 229 25.000 8.118 23.410 1.00 89.31 N -ATOM 1705 CA HIS A 229 26.177 7.279 23.627 1.00 80.97 C -ATOM 1706 C HIS A 229 25.971 6.214 24.693 1.00 86.38 C -ATOM 1707 O HIS A 229 26.800 5.300 24.772 1.00 85.96 O -ATOM 1708 CB HIS A 229 27.401 8.132 23.999 1.00 84.91 C -ATOM 1709 CG HIS A 229 27.063 9.490 24.530 1.00 92.07 C -ATOM 1710 ND1 HIS A 229 26.498 10.475 23.748 1.00 95.49 N -ATOM 1711 CD2 HIS A 229 27.219 10.028 25.763 1.00100.89 C -ATOM 1712 CE1 HIS A 229 26.310 11.557 24.482 1.00 99.05 C -ATOM 1713 NE2 HIS A 229 26.741 11.313 25.707 1.00106.40 N -ATOM 1714 N LEU A 230 24.888 6.288 25.482 1.00 83.07 N -ATOM 1715 CA LEU A 230 24.522 5.181 26.354 1.00 80.21 C -ATOM 1716 C LEU A 230 24.463 3.856 25.615 1.00 83.33 C -ATOM 1717 O LEU A 230 24.594 2.814 26.255 1.00 89.57 O -ATOM 1718 CB LEU A 230 23.164 5.440 27.008 1.00 82.27 C -ATOM 1719 CG LEU A 230 22.634 4.469 28.059 1.00 85.36 C -ATOM 1720 CD1 LEU A 230 23.479 4.533 29.323 1.00 95.64 C -ATOM 1721 CD2 LEU A 230 21.185 4.798 28.370 1.00 79.42 C -ATOM 1722 N LEU A 231 24.280 3.865 24.289 1.00 80.53 N -ATOM 1723 CA LEU A 231 24.257 2.618 23.524 1.00 82.87 C -ATOM 1724 C LEU A 231 25.503 1.789 23.786 1.00 81.05 C -ATOM 1725 O LEU A 231 25.453 0.552 23.808 1.00 82.67 O -ATOM 1726 CB LEU A 231 24.141 2.917 22.027 1.00 85.58 C -ATOM 1727 CG LEU A 231 22.804 3.471 21.535 1.00 73.35 C -ATOM 1728 CD1 LEU A 231 22.952 4.017 20.139 1.00 79.86 C -ATOM 1729 CD2 LEU A 231 21.763 2.383 21.560 1.00 76.58 C -ATOM 1730 N HIS A 232 26.638 2.460 23.966 1.00 85.11 N -ATOM 1731 CA HIS A 232 27.879 1.758 24.254 1.00 91.54 C -ATOM 1732 C HIS A 232 27.884 1.185 25.666 1.00 89.44 C -ATOM 1733 O HIS A 232 28.512 0.148 25.910 1.00 89.54 O -ATOM 1734 CB HIS A 232 29.057 2.707 24.051 1.00 96.67 C -ATOM 1735 CG HIS A 232 30.345 2.009 23.756 1.00 95.83 C -ATOM 1736 ND1 HIS A 232 30.408 0.673 23.425 1.00 94.31 N -ATOM 1737 CD2 HIS A 232 31.621 2.462 23.739 1.00 99.18 C -ATOM 1738 CE1 HIS A 232 31.668 0.332 23.220 1.00104.27 C -ATOM 1739 NE2 HIS A 232 32.424 1.399 23.405 1.00107.88 N -ATOM 1740 N ASP A 233 27.184 1.831 26.595 1.00 94.98 N -ATOM 1741 CA ASP A 233 27.173 1.406 27.986 1.00 97.81 C -ATOM 1742 C ASP A 233 26.426 0.083 28.144 1.00 91.25 C -ATOM 1743 O ASP A 233 25.712 -0.369 27.245 1.00 93.11 O -ATOM 1744 CB ASP A 233 26.533 2.482 28.865 1.00 91.74 C -ATOM 1745 CG ASP A 233 27.085 2.482 30.273 1.00104.04 C -ATOM 1746 OD1 ASP A 233 27.193 1.389 30.870 1.00107.73 O -ATOM 1747 OD2 ASP A 233 27.430 3.573 30.775 1.00104.93 O -ATOM 1748 N ASP A 234 26.613 -0.549 29.309 1.00 88.40 N -ATOM 1749 CA ASP A 234 25.888 -1.782 29.600 1.00 89.42 C -ATOM 1750 C ASP A 234 24.385 -1.541 29.634 1.00 94.12 C -ATOM 1751 O ASP A 234 23.598 -2.458 29.368 1.00 87.46 O -ATOM 1752 CB ASP A 234 26.362 -2.380 30.926 1.00 96.59 C -ATOM 1753 CG ASP A 234 27.864 -2.609 30.963 1.00106.77 C -ATOM 1754 OD1 ASP A 234 28.607 -1.658 31.298 1.00103.63 O -ATOM 1755 OD2 ASP A 234 28.300 -3.740 30.657 1.00107.50 O -ATOM 1756 N ARG A 235 23.972 -0.315 29.950 1.00 98.84 N -ATOM 1757 CA ARG A 235 22.585 0.106 29.826 1.00 90.21 C -ATOM 1758 C ARG A 235 22.179 0.380 28.383 1.00 86.70 C -ATOM 1759 O ARG A 235 21.026 0.751 28.144 1.00 94.20 O -ATOM 1760 CB ARG A 235 22.344 1.358 30.669 1.00 89.59 C -ATOM 1761 CG ARG A 235 22.795 1.260 32.113 1.00 96.02 C -ATOM 1762 CD ARG A 235 22.633 2.611 32.779 1.00 91.72 C -ATOM 1763 NE ARG A 235 21.284 3.130 32.586 1.00 90.47 N -ATOM 1764 CZ ARG A 235 20.945 4.407 32.698 1.00 86.15 C -ATOM 1765 NH1 ARG A 235 21.844 5.341 32.966 1.00 64.59 N -ATOM 1766 NH2 ARG A 235 19.671 4.755 32.535 1.00 94.52 N -ATOM 1767 N GLY A 236 23.090 0.217 27.427 1.00 82.91 N -ATOM 1768 CA GLY A 236 22.801 0.417 26.024 1.00 86.35 C -ATOM 1769 C GLY A 236 21.579 -0.307 25.485 1.00 78.90 C -ATOM 1770 O GLY A 236 20.734 0.298 24.817 1.00 72.66 O -ATOM 1771 N PRO A 237 21.479 -1.621 25.730 1.00 73.94 N -ATOM 1772 CA PRO A 237 20.357 -2.386 25.155 1.00 80.92 C -ATOM 1773 C PRO A 237 18.980 -1.767 25.343 1.00 81.05 C -ATOM 1774 O PRO A 237 18.238 -1.649 24.357 1.00 82.58 O -ATOM 1775 CB PRO A 237 20.490 -3.739 25.863 1.00 81.15 C -ATOM 1776 CG PRO A 237 21.961 -3.899 25.997 1.00 76.36 C -ATOM 1777 CD PRO A 237 22.499 -2.521 26.300 1.00 79.64 C -ATOM 1778 N VAL A 238 18.624 -1.347 26.566 1.00 84.30 N -ATOM 1779 CA VAL A 238 17.274 -0.830 26.808 1.00 78.26 C -ATOM 1780 C VAL A 238 16.944 0.276 25.811 1.00 76.49 C -ATOM 1781 O VAL A 238 15.882 0.258 25.173 1.00 74.81 O -ATOM 1782 CB VAL A 238 17.110 -0.367 28.272 1.00 75.63 C -ATOM 1783 CG1 VAL A 238 17.516 -1.469 29.221 1.00 80.15 C -ATOM 1784 CG2 VAL A 238 17.901 0.894 28.583 1.00 74.61 C -ATOM 1785 N LEU A 239 17.881 1.213 25.610 1.00 72.94 N -ATOM 1786 CA LEU A 239 17.726 2.240 24.585 1.00 73.18 C -ATOM 1787 C LEU A 239 17.290 1.627 23.263 1.00 78.76 C -ATOM 1788 O LEU A 239 16.191 1.909 22.766 1.00 85.68 O -ATOM 1789 CB LEU A 239 19.033 3.014 24.403 1.00 66.24 C -ATOM 1790 CG LEU A 239 19.180 4.279 25.242 1.00 71.82 C -ATOM 1791 CD1 LEU A 239 20.319 5.127 24.708 1.00 62.70 C -ATOM 1792 CD2 LEU A 239 17.874 5.067 25.275 1.00 72.06 C -ATOM 1793 N GLU A 240 18.140 0.766 22.692 1.00 75.73 N -ATOM 1794 CA GLU A 240 17.775 0.022 21.493 1.00 73.84 C -ATOM 1795 C GLU A 240 16.347 -0.493 21.606 1.00 78.38 C -ATOM 1796 O GLU A 240 15.473 -0.110 20.814 1.00 83.12 O -ATOM 1797 CB GLU A 240 18.759 -1.132 21.264 1.00 72.61 C -ATOM 1798 CG GLU A 240 20.191 -0.673 21.038 1.00 73.04 C -ATOM 1799 CD GLU A 240 21.156 -1.818 20.785 1.00 72.67 C -ATOM 1800 OE1 GLU A 240 20.747 -2.810 20.144 1.00 71.24 O -ATOM 1801 OE2 GLU A 240 22.324 -1.723 21.226 1.00 70.91 O -ATOM 1802 N ALA A 241 16.085 -1.294 22.648 1.00 76.62 N -ATOM 1803 CA ALA A 241 14.752 -1.847 22.864 1.00 77.95 C -ATOM 1804 C ALA A 241 13.687 -0.769 22.715 1.00 80.23 C -ATOM 1805 O ALA A 241 12.797 -0.874 21.859 1.00 83.27 O -ATOM 1806 CB ALA A 241 14.671 -2.508 24.242 1.00 73.25 C -ATOM 1807 N LEU A 242 13.804 0.309 23.502 1.00 71.30 N -ATOM 1808 CA LEU A 242 12.868 1.420 23.393 1.00 75.10 C -ATOM 1809 C LEU A 242 12.630 1.775 21.933 1.00 89.00 C -ATOM 1810 O LEU A 242 11.535 1.550 21.394 1.00 79.83 O -ATOM 1811 CB LEU A 242 13.389 2.639 24.156 1.00 70.27 C -ATOM 1812 CG LEU A 242 13.635 2.466 25.653 1.00 77.12 C -ATOM 1813 CD1 LEU A 242 13.998 3.796 26.308 1.00 66.03 C -ATOM 1814 CD2 LEU A 242 12.423 1.839 26.323 1.00 84.04 C -ATOM 1815 N VAL A 243 13.688 2.249 21.265 1.00 81.64 N -ATOM 1816 CA VAL A 243 13.560 2.703 19.882 1.00 84.58 C -ATOM 1817 C VAL A 243 12.858 1.646 19.048 1.00 83.22 C -ATOM 1818 O VAL A 243 11.853 1.928 18.380 1.00 79.33 O -ATOM 1819 CB VAL A 243 14.937 3.065 19.300 1.00 75.48 C -ATOM 1820 CG1 VAL A 243 14.862 3.164 17.786 1.00 75.68 C -ATOM 1821 CG2 VAL A 243 15.421 4.377 19.889 1.00 79.26 C -ATOM 1822 N ALA A 244 13.323 0.396 19.141 1.00138.22 N -ATOM 1823 CA ALA A 244 12.733 -0.653 18.321 1.00 94.77 C -ATOM 1824 C ALA A 244 11.220 -0.641 18.471 1.00 89.52 C -ATOM 1825 O ALA A 244 10.489 -0.366 17.508 1.00 82.34 O -ATOM 1826 CB ALA A 244 13.316 -2.016 18.699 1.00 82.97 C -ATOM 1827 N ARG A 245 10.740 -0.822 19.709 1.00 87.42 N -ATOM 1828 CA ARG A 245 9.302 -0.829 19.941 1.00 69.31 C -ATOM 1829 C ARG A 245 8.668 0.409 19.333 1.00 70.49 C -ATOM 1830 O ARG A 245 7.790 0.305 18.467 1.00 73.59 O -ATOM 1831 CB ARG A 245 8.994 -0.915 21.435 1.00 77.97 C -ATOM 1832 CG ARG A 245 9.579 -2.129 22.139 1.00 76.50 C -ATOM 1833 CD ARG A 245 8.829 -2.396 23.437 1.00 66.99 C -ATOM 1834 NE ARG A 245 9.566 -3.294 24.317 1.00 71.59 N -ATOM 1835 CZ ARG A 245 10.313 -2.895 25.338 1.00 69.20 C -ATOM 1836 NH1 ARG A 245 10.422 -1.614 25.657 1.00 66.94 N -ATOM 1837 NH2 ARG A 245 10.966 -3.803 26.059 1.00 62.13 N -ATOM 1838 N ALA A 246 9.171 1.590 19.711 1.00234.00 N -ATOM 1839 CA ALA A 246 8.576 2.826 19.221 1.00 67.67 C -ATOM 1840 C ALA A 246 8.427 2.775 17.711 1.00107.08 C -ATOM 1841 O ALA A 246 7.318 2.906 17.181 1.00 78.03 O -ATOM 1842 CB ALA A 246 9.415 4.030 19.646 1.00 62.58 C -ATOM 1843 N ILE A 247 9.521 2.468 17.011 1.00 72.45 N -ATOM 1844 CA ILE A 247 9.484 2.494 15.554 1.00 75.43 C -ATOM 1845 C ILE A 247 8.478 1.475 15.040 1.00 72.25 C -ATOM 1846 O ILE A 247 7.593 1.805 14.239 1.00 77.46 O -ATOM 1847 CB ILE A 247 10.892 2.270 14.977 1.00 84.22 C -ATOM 1848 CG1 ILE A 247 11.770 3.483 15.300 1.00 75.23 C -ATOM 1849 CG2 ILE A 247 10.833 2.012 13.474 1.00 84.76 C -ATOM 1850 CD1 ILE A 247 13.061 3.545 14.523 1.00 73.02 C -ATOM 1851 N ARG A 248 8.552 0.238 15.546 1.00 66.08 N -ATOM 1852 CA ARG A 248 7.589 -0.767 15.109 1.00 77.59 C -ATOM 1853 C ARG A 248 6.165 -0.294 15.376 1.00 87.72 C -ATOM 1854 O ARG A 248 5.278 -0.451 14.525 1.00 87.57 O -ATOM 1855 CB ARG A 248 7.867 -2.109 15.793 1.00 83.11 C -ATOM 1856 CG ARG A 248 9.036 -2.889 15.178 1.00 80.96 C -ATOM 1857 CD ARG A 248 9.048 -4.363 15.604 1.00 80.36 C -ATOM 1858 NE ARG A 248 8.924 -5.276 14.470 1.00 83.11 N -ATOM 1859 CZ ARG A 248 8.996 -6.600 14.556 1.00 77.98 C -ATOM 1860 NH1 ARG A 248 9.220 -7.206 15.711 1.00 78.76 N -ATOM 1861 NH2 ARG A 248 8.836 -7.333 13.457 1.00 72.17 N -ATOM 1862 N ASN A 249 5.947 0.365 16.519 1.00 83.75 N -ATOM 1863 CA ASN A 249 4.609 0.848 16.829 1.00 83.54 C -ATOM 1864 C ASN A 249 4.186 1.962 15.880 1.00 84.49 C -ATOM 1865 O ASN A 249 3.030 1.991 15.441 1.00 94.34 O -ATOM 1866 CB ASN A 249 4.531 1.300 18.284 1.00 85.03 C -ATOM 1867 CG ASN A 249 3.632 0.406 19.111 1.00 96.08 C -ATOM 1868 OD1 ASN A 249 2.528 0.797 19.491 1.00104.72 O -ATOM 1869 ND2 ASN A 249 4.089 -0.817 19.372 1.00 93.52 N -ATOM 1870 N ILE A 250 5.106 2.863 15.509 1.00 83.15 N -ATOM 1871 CA ILE A 250 4.698 3.901 14.566 1.00 93.07 C -ATOM 1872 C ILE A 250 4.417 3.291 13.203 1.00 90.98 C -ATOM 1873 O ILE A 250 3.807 3.943 12.348 1.00 88.69 O -ATOM 1874 CB ILE A 250 5.724 5.047 14.439 1.00 95.41 C -ATOM 1875 CG1 ILE A 250 6.838 4.694 13.448 1.00 97.10 C -ATOM 1876 CG2 ILE A 250 6.275 5.434 15.799 1.00 90.11 C -ATOM 1877 CD1 ILE A 250 7.612 5.902 12.942 1.00 95.41 C -ATOM 1878 N GLU A 251 4.840 2.044 12.983 1.00 88.79 N -ATOM 1879 CA GLU A 251 4.391 1.315 11.807 1.00 86.85 C -ATOM 1880 C GLU A 251 3.013 0.716 12.044 1.00 93.73 C -ATOM 1881 O GLU A 251 2.120 0.832 11.197 1.00101.91 O -ATOM 1882 CB GLU A 251 5.396 0.220 11.447 1.00 88.75 C -ATOM 1883 CG GLU A 251 6.790 0.723 11.118 1.00 82.64 C -ATOM 1884 CD GLU A 251 7.750 -0.411 10.821 1.00 79.44 C -ATOM 1885 OE1 GLU A 251 7.311 -1.584 10.855 1.00 67.36 O -ATOM 1886 OE2 GLU A 251 8.940 -0.131 10.556 1.00 84.76 O -ATOM 1887 N MET A 252 2.814 0.091 13.208 1.00 97.19 N -ATOM 1888 CA MET A 252 1.550 -0.590 13.467 1.00 96.09 C -ATOM 1889 C MET A 252 0.419 0.392 13.738 1.00 97.33 C -ATOM 1890 O MET A 252 -0.745 0.079 13.466 1.00103.67 O -ATOM 1891 CB MET A 252 1.701 -1.566 14.635 1.00 97.43 C -ATOM 1892 CG MET A 252 2.320 -2.905 14.249 1.00103.45 C -ATOM 1893 SD MET A 252 2.123 -4.189 15.507 1.00119.17 S -ATOM 1894 CE MET A 252 3.406 -3.750 16.684 1.00 91.56 C -ATOM 1895 N THR A 253 0.727 1.572 14.275 1.00 95.93 N -ATOM 1896 CA THR A 253 -0.311 2.564 14.522 1.00100.68 C -ATOM 1897 C THR A 253 -0.561 3.476 13.333 1.00104.30 C -ATOM 1898 O THR A 253 -1.630 4.094 13.267 1.00116.19 O -ATOM 1899 CB THR A 253 0.035 3.440 15.733 1.00106.42 C -ATOM 1900 OG1 THR A 253 1.152 4.284 15.419 1.00106.42 O -ATOM 1901 CG2 THR A 253 0.366 2.586 16.942 1.00106.65 C -ATOM 1902 N GLN A 254 0.392 3.577 12.405 1.00101.52 N -ATOM 1903 CA GLN A 254 0.337 4.525 11.295 1.00109.59 C -ATOM 1904 C GLN A 254 0.255 5.970 11.780 1.00115.16 C -ATOM 1905 O GLN A 254 -0.155 6.860 11.027 1.00116.44 O -ATOM 1906 CB GLN A 254 -0.827 4.213 10.345 1.00108.24 C -ATOM 1907 CG GLN A 254 -0.397 3.870 8.930 1.00106.77 C -ATOM 1908 CD GLN A 254 0.305 5.027 8.241 1.00119.99 C -ATOM 1909 OE1 GLN A 254 -0.240 6.128 8.142 1.00121.80 O -ATOM 1910 NE2 GLN A 254 1.524 4.785 7.767 1.00115.98 N -ATOM 1911 N GLU A 255 0.640 6.212 13.031 1.00125.06 N -ATOM 1912 CA GLU A 255 0.709 7.545 13.617 1.00132.03 C -ATOM 1913 C GLU A 255 2.180 7.867 13.833 1.00127.96 C -ATOM 1914 O GLU A 255 2.834 7.257 14.686 1.00135.05 O -ATOM 1915 CB GLU A 255 -0.066 7.613 14.931 1.00130.90 C -ATOM 1916 CG GLU A 255 -1.572 7.506 14.775 1.00137.89 C -ATOM 1917 CD GLU A 255 -2.273 7.268 16.098 1.00148.65 C -ATOM 1918 OE1 GLU A 255 -1.679 6.604 16.973 1.00146.55 O -ATOM 1919 OE2 GLU A 255 -3.415 7.747 16.264 1.00153.81 O -ATOM 1920 N ASP A 256 2.698 8.817 13.062 1.00118.33 N -ATOM 1921 CA ASP A 256 4.123 9.107 13.097 1.00119.45 C -ATOM 1922 C ASP A 256 4.498 9.861 14.368 1.00115.79 C -ATOM 1923 O ASP A 256 3.793 10.779 14.798 1.00114.54 O -ATOM 1924 CB ASP A 256 4.524 9.921 11.866 1.00125.69 C -ATOM 1925 CG ASP A 256 3.992 9.326 10.575 1.00128.31 C -ATOM 1926 OD1 ASP A 256 3.694 8.113 10.555 1.00127.96 O -ATOM 1927 OD2 ASP A 256 3.872 10.072 9.579 1.00128.13 O -ATOM 1928 N VAL A 257 5.613 9.458 14.975 1.00110.72 N -ATOM 1929 CA VAL A 257 6.222 10.192 16.076 1.00104.40 C -ATOM 1930 C VAL A 257 7.610 10.633 15.631 1.00 97.32 C -ATOM 1931 O VAL A 257 8.246 9.989 14.789 1.00102.64 O -ATOM 1932 CB VAL A 257 6.293 9.358 17.376 1.00 98.56 C -ATOM 1933 CG1 VAL A 257 5.003 8.578 17.580 1.00 99.43 C -ATOM 1934 CG2 VAL A 257 7.495 8.428 17.362 1.00 92.32 C -ATOM 1935 N ARG A 258 8.073 11.748 16.188 1.00 88.14 N -ATOM 1936 CA ARG A 258 9.337 12.353 15.788 1.00 89.92 C -ATOM 1937 C ARG A 258 10.432 11.963 16.770 1.00 89.12 C -ATOM 1938 O ARG A 258 10.290 12.169 17.979 1.00 92.04 O -ATOM 1939 CB ARG A 258 9.218 13.876 15.714 1.00 83.76 C -ATOM 1940 CG ARG A 258 10.419 14.557 15.081 1.00 82.72 C -ATOM 1941 CD ARG A 258 10.383 16.058 15.314 1.00 90.45 C -ATOM 1942 NE ARG A 258 11.381 16.764 14.518 1.00 89.00 N -ATOM 1943 CZ ARG A 258 11.699 18.041 14.677 1.00 92.42 C -ATOM 1944 NH1 ARG A 258 11.131 18.786 15.613 1.00 96.69 N -ATOM 1945 NH2 ARG A 258 12.614 18.585 13.880 1.00 95.91 N -ATOM 1946 N LEU A 259 11.526 11.416 16.247 1.00 84.47 N -ATOM 1947 CA LEU A 259 12.651 10.984 17.064 1.00 79.90 C -ATOM 1948 C LEU A 259 13.745 12.044 17.013 1.00 84.35 C -ATOM 1949 O LEU A 259 14.245 12.382 15.933 1.00 90.31 O -ATOM 1950 CB LEU A 259 13.184 9.632 16.593 1.00 74.74 C -ATOM 1951 CG LEU A 259 12.189 8.473 16.683 1.00 78.75 C -ATOM 1952 CD1 LEU A 259 12.852 7.150 16.333 1.00 72.77 C -ATOM 1953 CD2 LEU A 259 11.564 8.411 18.065 1.00 85.93 C -ATOM 1954 N ILE A 260 14.102 12.573 18.179 1.00 79.55 N -ATOM 1955 CA ILE A 260 15.220 13.495 18.322 1.00 77.79 C -ATOM 1956 C ILE A 260 16.327 12.766 19.064 1.00 80.75 C -ATOM 1957 O ILE A 260 16.072 12.101 20.076 1.00 82.54 O -ATOM 1958 CB ILE A 260 14.813 14.781 19.061 1.00 82.12 C -ATOM 1959 CG1 ILE A 260 13.635 15.454 18.354 1.00 83.63 C -ATOM 1960 CG2 ILE A 260 15.993 15.738 19.155 1.00 75.12 C -ATOM 1961 CD1 ILE A 260 13.857 15.689 16.876 1.00 83.37 C -ATOM 1962 N GLY A 261 17.543 12.873 18.557 1.00 79.63 N -ATOM 1963 CA GLY A 261 18.701 12.264 19.188 1.00 77.81 C -ATOM 1964 C GLY A 261 19.728 13.314 19.557 1.00 83.34 C -ATOM 1965 O GLY A 261 19.990 14.232 18.780 1.00 82.61 O -ATOM 1966 N LEU A 262 20.308 13.169 20.744 1.00 86.72 N -ATOM 1967 CA LEU A 262 21.336 14.080 21.230 1.00 89.02 C -ATOM 1968 C LEU A 262 22.519 13.241 21.689 1.00 96.32 C -ATOM 1969 O LEU A 262 22.403 12.474 22.651 1.00 93.15 O -ATOM 1970 CB LEU A 262 20.800 14.954 22.364 1.00 95.81 C -ATOM 1971 CG LEU A 262 19.580 15.807 22.012 1.00 89.19 C -ATOM 1972 CD1 LEU A 262 19.004 16.472 23.252 1.00 98.80 C -ATOM 1973 CD2 LEU A 262 19.947 16.846 20.967 1.00 86.03 C -ATOM 1974 N SER A 263 23.649 13.371 20.997 1.00106.25 N -ATOM 1975 CA SER A 263 24.849 12.619 21.320 1.00111.35 C -ATOM 1976 C SER A 263 26.042 13.558 21.380 1.00122.60 C -ATOM 1977 O SER A 263 25.995 14.694 20.902 1.00117.84 O -ATOM 1978 CB SER A 263 25.115 11.510 20.295 1.00105.94 C -ATOM 1979 OG SER A 263 26.396 10.938 20.493 1.00109.20 O -ATOM 1980 N ALA A 264 27.117 13.066 21.984 1.00166.72 N -ATOM 1981 CA ALA A 264 28.369 13.797 22.030 1.00170.63 C -ATOM 1982 C ALA A 264 29.202 13.477 20.793 1.00172.16 C -ATOM 1983 O ALA A 264 28.854 12.619 19.979 1.00170.40 O -ATOM 1984 CB ALA A 264 29.142 13.465 23.306 1.00173.89 C -ATOM 1985 N THR A 265 30.318 14.183 20.657 1.00134.71 N -ATOM 1986 CA THR A 265 31.175 14.042 19.482 1.00120.12 C -ATOM 1987 C THR A 265 31.969 12.748 19.617 1.00116.85 C -ATOM 1988 O THR A 265 33.078 12.724 20.150 1.00117.08 O -ATOM 1989 CB THR A 265 32.087 15.252 19.338 1.00120.54 C -ATOM 1990 OG1 THR A 265 31.408 16.417 19.821 1.00125.66 O -ATOM 1991 CG2 THR A 265 32.432 15.467 17.887 1.00118.66 C -ATOM 1992 N LEU A 266 31.382 11.654 19.141 1.00113.48 N -ATOM 1993 CA LEU A 266 31.997 10.334 19.161 1.00109.33 C -ATOM 1994 C LEU A 266 31.724 9.640 17.836 1.00107.93 C -ATOM 1995 O LEU A 266 30.695 9.898 17.200 1.00102.73 O -ATOM 1996 CB LEU A 266 31.466 9.465 20.314 1.00108.72 C -ATOM 1997 CG LEU A 266 32.057 9.650 21.715 1.00111.00 C -ATOM 1998 CD1 LEU A 266 31.504 10.890 22.395 1.00117.27 C -ATOM 1999 CD2 LEU A 266 31.803 8.416 22.568 1.00101.27 C -ATOM 2000 N PRO A 267 32.626 8.748 17.394 1.00108.49 N -ATOM 2001 CA PRO A 267 32.430 8.078 16.099 1.00100.14 C -ATOM 2002 C PRO A 267 31.272 7.089 16.090 1.00 95.10 C -ATOM 2003 O PRO A 267 30.611 6.880 17.112 1.00 95.05 O -ATOM 2004 CB PRO A 267 33.771 7.372 15.864 1.00 96.69 C -ATOM 2005 CG PRO A 267 34.350 7.196 17.213 1.00102.87 C -ATOM 2006 CD PRO A 267 33.910 8.383 18.015 1.00107.68 C -ATOM 2007 N ASN A 268 31.036 6.476 14.925 1.00 98.20 N -ATOM 2008 CA ASN A 268 29.889 5.608 14.647 1.00 97.30 C -ATOM 2009 C ASN A 268 28.558 6.354 14.717 1.00 97.46 C -ATOM 2010 O ASN A 268 27.503 5.733 14.878 1.00 94.03 O -ATOM 2011 CB ASN A 268 29.864 4.387 15.572 1.00 95.85 C -ATOM 2012 CG ASN A 268 30.943 3.386 15.234 1.00 96.60 C -ATOM 2013 OD1 ASN A 268 31.394 2.626 16.090 1.00103.74 O -ATOM 2014 ND2 ASN A 268 31.371 3.384 13.979 1.00 95.05 N -ATOM 2015 N TYR A 269 28.592 7.681 14.573 1.00 93.43 N -ATOM 2016 CA TYR A 269 27.370 8.479 14.614 1.00 88.59 C -ATOM 2017 C TYR A 269 26.453 8.175 13.437 1.00 96.97 C -ATOM 2018 O TYR A 269 25.225 8.226 13.578 1.00 96.84 O -ATOM 2019 CB TYR A 269 27.724 9.964 14.627 1.00 92.19 C -ATOM 2020 CG TYR A 269 28.437 10.427 13.374 1.00107.20 C -ATOM 2021 CD1 TYR A 269 29.802 10.211 13.205 1.00106.25 C -ATOM 2022 CD2 TYR A 269 27.746 11.074 12.358 1.00106.11 C -ATOM 2023 CE1 TYR A 269 30.457 10.631 12.060 1.00107.14 C -ATOM 2024 CE2 TYR A 269 28.392 11.496 11.209 1.00111.88 C -ATOM 2025 CZ TYR A 269 29.747 11.272 11.066 1.00116.46 C -ATOM 2026 OH TYR A 269 30.391 11.693 9.923 1.00121.42 O -ATOM 2027 N GLU A 270 27.021 7.877 12.266 1.00116.23 N -ATOM 2028 CA GLU A 270 26.177 7.577 11.117 1.00110.45 C -ATOM 2029 C GLU A 270 25.349 6.323 11.359 1.00104.35 C -ATOM 2030 O GLU A 270 24.209 6.233 10.891 1.00105.28 O -ATOM 2031 CB GLU A 270 27.025 7.438 9.848 1.00113.26 C -ATOM 2032 CG GLU A 270 27.785 6.120 9.699 1.00118.88 C -ATOM 2033 CD GLU A 270 29.133 6.118 10.400 1.00122.20 C -ATOM 2034 OE1 GLU A 270 29.467 7.120 11.067 1.00124.61 O -ATOM 2035 OE2 GLU A 270 29.863 5.111 10.277 1.00124.14 O -ATOM 2036 N ASP A 271 25.884 5.367 12.122 1.00 98.16 N -ATOM 2037 CA ASP A 271 25.149 4.136 12.385 1.00 96.52 C -ATOM 2038 C ASP A 271 23.944 4.387 13.284 1.00 90.64 C -ATOM 2039 O ASP A 271 22.881 3.791 13.082 1.00 84.70 O -ATOM 2040 CB ASP A 271 26.084 3.095 12.993 1.00 99.20 C -ATOM 2041 CG ASP A 271 27.111 2.604 12.002 1.00 99.93 C -ATOM 2042 OD1 ASP A 271 27.100 3.108 10.859 1.00 98.94 O -ATOM 2043 OD2 ASP A 271 27.920 1.721 12.357 1.00100.42 O -ATOM 2044 N VAL A 272 24.079 5.270 14.277 1.00 89.51 N -ATOM 2045 CA VAL A 272 22.913 5.611 15.084 1.00 90.81 C -ATOM 2046 C VAL A 272 21.971 6.526 14.310 1.00 89.11 C -ATOM 2047 O VAL A 272 20.770 6.572 14.605 1.00 89.06 O -ATOM 2048 CB VAL A 272 23.336 6.218 16.441 1.00 83.66 C -ATOM 2049 CG1 VAL A 272 23.917 7.600 16.276 1.00 87.16 C -ATOM 2050 CG2 VAL A 272 22.160 6.248 17.404 1.00 89.04 C -ATOM 2051 N ALA A 273 22.479 7.245 13.305 1.00 87.64 N -ATOM 2052 CA ALA A 273 21.588 7.969 12.402 1.00 90.30 C -ATOM 2053 C ALA A 273 20.698 7.004 11.625 1.00 91.34 C -ATOM 2054 O ALA A 273 19.487 7.222 11.495 1.00 89.10 O -ATOM 2055 CB ALA A 273 22.402 8.845 11.447 1.00 92.15 C -ATOM 2056 N THR A 274 21.290 5.935 11.081 1.00 90.85 N -ATOM 2057 CA THR A 274 20.483 4.882 10.465 1.00 88.60 C -ATOM 2058 C THR A 274 19.540 4.254 11.485 1.00 91.88 C -ATOM 2059 O THR A 274 18.391 3.926 11.165 1.00 92.52 O -ATOM 2060 CB THR A 274 21.372 3.801 9.844 1.00 86.27 C -ATOM 2061 OG1 THR A 274 21.751 2.852 10.847 1.00 87.16 O -ATOM 2062 CG2 THR A 274 22.615 4.402 9.237 1.00 91.64 C -ATOM 2063 N PHE A 275 20.017 4.078 12.719 1.00 94.63 N -ATOM 2064 CA PHE A 275 19.197 3.494 13.775 1.00 86.84 C -ATOM 2065 C PHE A 275 17.993 4.376 14.092 1.00 89.39 C -ATOM 2066 O PHE A 275 16.871 3.878 14.250 1.00 83.98 O -ATOM 2067 CB PHE A 275 20.064 3.273 15.015 1.00 81.76 C -ATOM 2068 CG PHE A 275 19.328 2.702 16.191 1.00 84.22 C -ATOM 2069 CD1 PHE A 275 18.831 1.409 16.157 1.00 84.83 C -ATOM 2070 CD2 PHE A 275 19.164 3.448 17.346 1.00 75.22 C -ATOM 2071 CE1 PHE A 275 18.164 0.882 17.242 1.00 75.36 C -ATOM 2072 CE2 PHE A 275 18.504 2.927 18.432 1.00 74.37 C -ATOM 2073 CZ PHE A 275 18.004 1.641 18.381 1.00 78.70 C -ATOM 2074 N LEU A 276 18.204 5.689 14.170 1.00 85.01 N -ATOM 2075 CA LEU A 276 17.154 6.642 14.503 1.00 80.90 C -ATOM 2076 C LEU A 276 16.341 7.089 13.295 1.00 87.77 C -ATOM 2077 O LEU A 276 15.454 7.938 13.448 1.00 88.44 O -ATOM 2078 CB LEU A 276 17.759 7.871 15.190 1.00 81.74 C -ATOM 2079 CG LEU A 276 17.539 8.012 16.694 1.00 82.93 C -ATOM 2080 CD1 LEU A 276 18.086 6.803 17.440 1.00 85.68 C -ATOM 2081 CD2 LEU A 276 18.181 9.299 17.190 1.00 74.20 C -ATOM 2082 N ARG A 277 16.622 6.548 12.107 1.00 85.16 N -ATOM 2083 CA ARG A 277 15.876 6.876 10.891 1.00 84.27 C -ATOM 2084 C ARG A 277 15.928 8.378 10.606 1.00 80.92 C -ATOM 2085 O ARG A 277 14.907 9.029 10.373 1.00 81.87 O -ATOM 2086 CB ARG A 277 14.427 6.376 10.986 1.00 92.61 C -ATOM 2087 CG ARG A 277 13.637 6.381 9.672 1.00106.90 C -ATOM 2088 CD ARG A 277 12.166 6.016 9.891 1.00105.03 C -ATOM 2089 NE ARG A 277 11.527 6.821 10.929 1.00113.27 N -ATOM 2090 CZ ARG A 277 10.950 8.000 10.726 1.00111.82 C -ATOM 2091 NH1 ARG A 277 10.936 8.568 9.530 1.00101.82 N -ATOM 2092 NH2 ARG A 277 10.372 8.625 11.750 1.00105.32 N -ATOM 2093 N VAL A 278 17.134 8.940 10.648 1.00 88.84 N -ATOM 2094 CA VAL A 278 17.345 10.340 10.299 1.00 88.93 C -ATOM 2095 C VAL A 278 17.940 10.398 8.900 1.00 91.44 C -ATOM 2096 O VAL A 278 18.805 9.587 8.538 1.00 85.62 O -ATOM 2097 CB VAL A 278 18.230 11.068 11.335 1.00 82.93 C -ATOM 2098 CG1 VAL A 278 18.477 10.187 12.549 1.00 83.97 C -ATOM 2099 CG2 VAL A 278 19.550 11.552 10.725 1.00 82.22 C -ATOM 2100 N ASP A 279 17.434 11.319 8.094 1.00 89.35 N -ATOM 2101 CA ASP A 279 17.958 11.517 6.753 1.00 88.13 C -ATOM 2102 C ASP A 279 19.310 12.200 6.877 1.00 89.23 C -ATOM 2103 O ASP A 279 19.374 13.336 7.366 1.00 88.69 O -ATOM 2104 CB ASP A 279 16.994 12.360 5.918 1.00 95.49 C -ATOM 2105 CG ASP A 279 17.105 12.079 4.426 1.00 97.78 C -ATOM 2106 OD1 ASP A 279 18.138 11.524 3.988 1.00 97.74 O -ATOM 2107 OD2 ASP A 279 16.157 12.418 3.688 1.00 97.30 O -ATOM 2108 N PRO A 280 20.407 11.550 6.478 1.00 91.22 N -ATOM 2109 CA PRO A 280 21.737 12.153 6.670 1.00 85.99 C -ATOM 2110 C PRO A 280 21.888 13.518 6.029 1.00 90.02 C -ATOM 2111 O PRO A 280 22.739 14.301 6.468 1.00 90.18 O -ATOM 2112 CB PRO A 280 22.680 11.126 6.030 1.00 79.47 C -ATOM 2113 CG PRO A 280 21.923 9.836 6.087 1.00 85.49 C -ATOM 2114 CD PRO A 280 20.488 10.210 5.874 1.00 90.72 C -ATOM 2115 N ALA A 281 21.086 13.838 5.017 1.00 92.03 N -ATOM 2116 CA ALA A 281 21.159 15.149 4.393 1.00 97.26 C -ATOM 2117 C ALA A 281 20.292 16.188 5.089 1.00100.24 C -ATOM 2118 O ALA A 281 20.509 17.388 4.888 1.00 93.44 O -ATOM 2119 CB ALA A 281 20.755 15.051 2.919 1.00100.68 C -ATOM 2120 N LYS A 282 19.327 15.762 5.903 1.00109.45 N -ATOM 2121 CA LYS A 282 18.352 16.672 6.489 1.00107.45 C -ATOM 2122 C LYS A 282 18.348 16.690 8.010 1.00108.64 C -ATOM 2123 O LYS A 282 18.069 17.740 8.595 1.00106.05 O -ATOM 2124 CB LYS A 282 16.937 16.322 5.998 1.00108.53 C -ATOM 2125 CG LYS A 282 16.890 15.809 4.563 1.00110.22 C -ATOM 2126 CD LYS A 282 15.490 15.910 3.976 1.00113.56 C -ATOM 2127 CE LYS A 282 15.147 17.349 3.628 1.00112.15 C -ATOM 2128 NZ LYS A 282 16.095 17.909 2.622 1.00112.28 N -ATOM 2129 N GLY A 283 18.651 15.572 8.666 1.00101.68 N -ATOM 2130 CA GLY A 283 18.545 15.507 10.111 1.00 94.24 C -ATOM 2131 C GLY A 283 19.821 15.153 10.849 1.00 86.75 C -ATOM 2132 O GLY A 283 19.837 15.136 12.082 1.00 83.19 O -ATOM 2133 N LEU A 284 20.896 14.871 10.118 1.00101.17 N -ATOM 2134 CA LEU A 284 22.169 14.491 10.718 1.00 93.41 C -ATOM 2135 C LEU A 284 23.070 15.715 10.812 1.00 92.09 C -ATOM 2136 O LEU A 284 23.382 16.344 9.794 1.00 88.99 O -ATOM 2137 CB LEU A 284 22.848 13.382 9.915 1.00 83.46 C -ATOM 2138 CG LEU A 284 24.125 12.804 10.526 1.00 84.39 C -ATOM 2139 CD1 LEU A 284 23.944 12.550 12.011 1.00 86.25 C -ATOM 2140 CD2 LEU A 284 24.511 11.518 9.814 1.00 92.24 C -ATOM 2141 N PHE A 285 23.485 16.047 12.033 1.00 90.20 N -ATOM 2142 CA PHE A 285 24.344 17.192 12.297 1.00 94.66 C -ATOM 2143 C PHE A 285 25.511 16.739 13.159 1.00 95.70 C -ATOM 2144 O PHE A 285 25.311 16.063 14.174 1.00 91.83 O -ATOM 2145 CB PHE A 285 23.570 18.318 12.993 1.00 92.86 C -ATOM 2146 CG PHE A 285 22.405 18.832 12.197 1.00 96.11 C -ATOM 2147 CD1 PHE A 285 21.190 18.164 12.214 1.00 98.46 C -ATOM 2148 CD2 PHE A 285 22.522 19.983 11.435 1.00 94.11 C -ATOM 2149 CE1 PHE A 285 20.116 18.630 11.482 1.00 99.69 C -ATOM 2150 CE2 PHE A 285 21.450 20.457 10.703 1.00105.50 C -ATOM 2151 CZ PHE A 285 20.246 19.778 10.726 1.00104.91 C -ATOM 2152 N TYR A 286 26.724 17.106 12.749 1.00100.82 N -ATOM 2153 CA TYR A 286 27.944 16.736 13.453 1.00 97.96 C -ATOM 2154 C TYR A 286 28.800 17.978 13.642 1.00 98.24 C -ATOM 2155 O TYR A 286 29.086 18.693 12.676 1.00100.98 O -ATOM 2156 CB TYR A 286 28.724 15.664 12.682 1.00 98.75 C -ATOM 2157 CG TYR A 286 29.802 14.976 13.492 1.00102.49 C -ATOM 2158 CD1 TYR A 286 31.022 15.599 13.739 1.00105.47 C -ATOM 2159 CD2 TYR A 286 29.604 13.698 13.999 1.00 97.75 C -ATOM 2160 CE1 TYR A 286 32.009 14.971 14.477 1.00104.45 C -ATOM 2161 CE2 TYR A 286 30.586 13.063 14.738 1.00102.73 C -ATOM 2162 CZ TYR A 286 31.786 13.702 14.974 1.00107.65 C -ATOM 2163 OH TYR A 286 32.764 13.068 15.709 1.00105.83 O -ATOM 2164 N PHE A 287 29.207 18.232 14.882 1.00101.65 N -ATOM 2165 CA PHE A 287 30.070 19.358 15.211 1.00110.73 C -ATOM 2166 C PHE A 287 31.267 18.832 15.985 1.00117.54 C -ATOM 2167 O PHE A 287 31.102 18.268 17.071 1.00110.91 O -ATOM 2168 CB PHE A 287 29.320 20.414 16.031 1.00111.03 C -ATOM 2169 CG PHE A 287 28.154 21.034 15.311 1.00110.01 C -ATOM 2170 CD1 PHE A 287 26.901 20.445 15.354 1.00109.29 C -ATOM 2171 CD2 PHE A 287 28.308 22.215 14.603 1.00113.52 C -ATOM 2172 CE1 PHE A 287 25.826 21.017 14.696 1.00106.93 C -ATOM 2173 CE2 PHE A 287 27.238 22.791 13.945 1.00112.98 C -ATOM 2174 CZ PHE A 287 25.996 22.192 13.992 1.00106.39 C -ATOM 2175 N ASP A 288 32.465 19.006 15.428 1.00119.14 N -ATOM 2176 CA ASP A 288 33.666 18.610 16.144 1.00117.23 C -ATOM 2177 C ASP A 288 33.974 19.622 17.244 1.00118.50 C -ATOM 2178 O ASP A 288 33.328 20.667 17.366 1.00120.89 O -ATOM 2179 CB ASP A 288 34.853 18.456 15.188 1.00122.37 C -ATOM 2180 CG ASP A 288 35.328 19.780 14.607 1.00124.98 C -ATOM 2181 OD1 ASP A 288 36.001 20.545 15.329 1.00126.21 O -ATOM 2182 OD2 ASP A 288 35.047 20.044 13.418 1.00122.28 O -ATOM 2183 N ASN A 289 34.988 19.307 18.049 1.00119.85 N -ATOM 2184 CA ASN A 289 35.244 20.064 19.270 1.00128.50 C -ATOM 2185 C ASN A 289 35.699 21.496 19.015 1.00125.54 C -ATOM 2186 O ASN A 289 35.962 22.214 19.986 1.00126.77 O -ATOM 2187 CB ASN A 289 36.278 19.335 20.128 1.00126.21 C -ATOM 2188 CG ASN A 289 36.061 17.835 20.147 1.00127.74 C -ATOM 2189 OD1 ASN A 289 36.626 17.110 19.330 1.00121.94 O -ATOM 2190 ND2 ASN A 289 35.235 17.363 21.076 1.00127.56 N -ATOM 2191 N SER A 290 35.808 21.933 17.757 1.00128.88 N -ATOM 2192 CA SER A 290 35.984 23.357 17.496 1.00133.90 C -ATOM 2193 C SER A 290 34.707 24.136 17.772 1.00139.86 C -ATOM 2194 O SER A 290 34.765 25.357 17.955 1.00138.00 O -ATOM 2195 CB SER A 290 36.436 23.591 16.054 1.00133.65 C -ATOM 2196 OG SER A 290 35.449 23.166 15.132 1.00133.39 O -ATOM 2197 N PHE A 291 33.560 23.457 17.799 1.00148.92 N -ATOM 2198 CA PHE A 291 32.299 24.039 18.231 1.00150.90 C -ATOM 2199 C PHE A 291 32.045 23.829 19.719 1.00149.38 C -ATOM 2200 O PHE A 291 30.900 23.960 20.170 1.00147.71 O -ATOM 2201 CB PHE A 291 31.141 23.461 17.413 1.00137.21 C -ATOM 2202 CG PHE A 291 31.230 23.758 15.945 1.00134.92 C -ATOM 2203 CD1 PHE A 291 30.776 24.965 15.440 1.00133.39 C -ATOM 2204 CD2 PHE A 291 31.769 22.830 15.070 1.00138.75 C -ATOM 2205 CE1 PHE A 291 30.858 25.242 14.089 1.00137.42 C -ATOM 2206 CE2 PHE A 291 31.854 23.100 13.717 1.00136.01 C -ATOM 2207 CZ PHE A 291 31.398 24.308 13.226 1.00136.99 C -ATOM 2208 N ARG A 292 33.081 23.489 20.479 1.00139.89 N -ATOM 2209 CA ARG A 292 32.940 23.361 21.920 1.00140.29 C -ATOM 2210 C ARG A 292 32.476 24.693 22.505 1.00146.90 C -ATOM 2211 O ARG A 292 32.891 25.756 22.025 1.00149.26 O -ATOM 2212 CB ARG A 292 34.272 22.928 22.539 1.00136.33 C -ATOM 2213 CG ARG A 292 34.226 22.636 24.026 1.00139.90 C -ATOM 2214 CD ARG A 292 35.433 21.845 24.496 1.00140.08 C -ATOM 2215 NE ARG A 292 35.536 20.549 23.836 1.00138.46 N -ATOM 2216 CZ ARG A 292 36.140 19.489 24.358 1.00138.00 C -ATOM 2217 NH1 ARG A 292 36.676 19.524 25.566 1.00134.35 N -ATOM 2218 NH2 ARG A 292 36.199 18.363 23.653 1.00136.28 N -ATOM 2219 N PRO A 293 31.590 24.679 23.509 1.00157.28 N -ATOM 2220 CA PRO A 293 31.117 25.949 24.085 1.00157.66 C -ATOM 2221 C PRO A 293 32.245 26.847 24.559 1.00164.15 C -ATOM 2222 O PRO A 293 32.203 28.065 24.333 1.00169.07 O -ATOM 2223 CB PRO A 293 30.228 25.487 25.250 1.00161.90 C -ATOM 2224 CG PRO A 293 30.668 24.074 25.532 1.00160.97 C -ATOM 2225 CD PRO A 293 30.986 23.521 24.185 1.00159.90 C -ATOM 2226 N VAL A 294 33.258 26.271 25.200 1.00158.47 N -ATOM 2227 CA VAL A 294 34.443 27.016 25.598 1.00154.36 C -ATOM 2228 C VAL A 294 35.658 26.190 25.191 1.00149.24 C -ATOM 2229 O VAL A 294 35.754 25.015 25.570 1.00150.30 O -ATOM 2230 CB VAL A 294 34.412 27.346 27.101 1.00150.80 C -ATOM 2231 CG1 VAL A 294 35.756 27.847 27.582 1.00156.07 C -ATOM 2232 CG2 VAL A 294 33.330 28.387 27.384 1.00150.18 C -ATOM 2233 N PRO A 295 36.576 26.740 24.392 1.00139.60 N -ATOM 2234 CA PRO A 295 37.730 25.950 23.937 1.00139.83 C -ATOM 2235 C PRO A 295 38.508 25.377 25.112 1.00138.69 C -ATOM 2236 O PRO A 295 38.852 26.086 26.060 1.00140.47 O -ATOM 2237 CB PRO A 295 38.561 26.958 23.134 1.00141.77 C -ATOM 2238 CG PRO A 295 38.073 28.305 23.573 1.00145.58 C -ATOM 2239 CD PRO A 295 36.628 28.123 23.900 1.00143.26 C -ATOM 2240 N LEU A 296 38.785 24.078 25.040 1.00134.80 N -ATOM 2241 CA LEU A 296 39.278 23.313 26.178 1.00139.63 C -ATOM 2242 C LEU A 296 40.704 22.851 25.923 1.00141.22 C -ATOM 2243 O LEU A 296 40.985 22.230 24.893 1.00144.08 O -ATOM 2244 CB LEU A 296 38.371 22.109 26.443 1.00139.62 C -ATOM 2245 CG LEU A 296 38.321 21.477 27.837 1.00139.95 C -ATOM 2246 CD1 LEU A 296 39.555 20.634 28.135 1.00140.09 C -ATOM 2247 CD2 LEU A 296 38.143 22.560 28.882 1.00137.65 C -ATOM 2248 N GLU A 297 41.591 23.144 26.868 1.00142.87 N -ATOM 2249 CA GLU A 297 42.954 22.632 26.867 1.00145.87 C -ATOM 2250 C GLU A 297 43.049 21.556 27.942 1.00146.60 C -ATOM 2251 O GLU A 297 42.808 21.831 29.122 1.00145.91 O -ATOM 2252 CB GLU A 297 43.960 23.756 27.115 1.00147.75 C -ATOM 2253 CG GLU A 297 45.371 23.438 26.658 1.00151.86 C -ATOM 2254 CD GLU A 297 46.205 24.683 26.423 1.00153.30 C -ATOM 2255 OE1 GLU A 297 45.640 25.797 26.470 1.00149.06 O -ATOM 2256 OE2 GLU A 297 47.425 24.549 26.188 1.00156.00 O -ATOM 2257 N GLN A 298 43.393 20.336 27.534 1.00147.56 N -ATOM 2258 CA GLN A 298 43.254 19.157 28.378 1.00151.85 C -ATOM 2259 C GLN A 298 44.598 18.477 28.607 1.00157.24 C -ATOM 2260 O GLN A 298 45.483 18.509 27.748 1.00162.42 O -ATOM 2261 CB GLN A 298 42.269 18.165 27.750 1.00146.39 C -ATOM 2262 CG GLN A 298 42.189 18.277 26.238 1.00141.46 C -ATOM 2263 CD GLN A 298 41.150 17.358 25.633 1.00136.56 C -ATOM 2264 OE1 GLN A 298 40.777 16.347 26.227 1.00131.95 O -ATOM 2265 NE2 GLN A 298 40.672 17.708 24.443 1.00135.24 N -ATOM 2266 N THR A 299 44.733 17.846 29.776 1.00151.00 N -ATOM 2267 CA THR A 299 45.947 17.135 30.152 1.00142.77 C -ATOM 2268 C THR A 299 45.583 15.811 30.806 1.00130.57 C -ATOM 2269 O THR A 299 44.688 15.754 31.654 1.00131.93 O -ATOM 2270 CB THR A 299 46.812 17.962 31.112 1.00149.13 C -ATOM 2271 OG1 THR A 299 47.085 19.242 30.531 1.00159.77 O -ATOM 2272 CG2 THR A 299 48.129 17.251 31.392 1.00148.38 C -ATOM 2273 N TYR A 300 46.288 14.753 30.415 1.00119.95 N -ATOM 2274 CA TYR A 300 46.079 13.412 30.941 1.00115.63 C -ATOM 2275 C TYR A 300 47.360 12.941 31.614 1.00121.85 C -ATOM 2276 O TYR A 300 48.460 13.217 31.127 1.00130.24 O -ATOM 2277 CB TYR A 300 45.688 12.430 29.831 1.00118.98 C -ATOM 2278 CG TYR A 300 44.556 12.890 28.937 1.00120.34 C -ATOM 2279 CD1 TYR A 300 44.772 13.824 27.928 1.00122.94 C -ATOM 2280 CD2 TYR A 300 43.276 12.375 29.086 1.00122.41 C -ATOM 2281 CE1 TYR A 300 43.745 14.239 27.104 1.00121.77 C -ATOM 2282 CE2 TYR A 300 42.242 12.784 28.266 1.00125.18 C -ATOM 2283 CZ TYR A 300 42.483 13.716 27.277 1.00124.85 C -ATOM 2284 OH TYR A 300 41.456 14.127 26.459 1.00127.67 O -ATOM 2285 N VAL A 301 47.220 12.228 32.731 1.00126.74 N -ATOM 2286 CA VAL A 301 48.370 11.774 33.501 1.00128.35 C -ATOM 2287 C VAL A 301 48.296 10.264 33.683 1.00129.52 C -ATOM 2288 O VAL A 301 47.220 9.657 33.641 1.00131.95 O -ATOM 2289 CB VAL A 301 48.473 12.479 34.874 1.00126.61 C -ATOM 2290 CG1 VAL A 301 48.141 13.962 34.751 1.00117.15 C -ATOM 2291 CG2 VAL A 301 47.578 11.806 35.896 1.00127.05 C -ATOM 2292 N GLY A 302 49.462 9.656 33.884 1.00129.51 N -ATOM 2293 CA GLY A 302 49.549 8.230 34.132 1.00134.92 C -ATOM 2294 C GLY A 302 50.247 7.910 35.438 1.00148.13 C -ATOM 2295 O GLY A 302 50.944 8.762 35.997 1.00158.82 O -ATOM 2296 N ILE A 303 50.070 6.689 35.936 1.00149.83 N -ATOM 2297 CA ILE A 303 50.680 6.243 37.184 1.00162.59 C -ATOM 2298 C ILE A 303 51.726 5.183 36.865 1.00167.90 C -ATOM 2299 O ILE A 303 51.511 4.322 36.003 1.00160.80 O -ATOM 2300 CB ILE A 303 49.621 5.709 38.170 1.00153.98 C -ATOM 2301 CG1 ILE A 303 48.677 6.835 38.594 1.00151.74 C -ATOM 2302 CG2 ILE A 303 50.276 5.095 39.398 1.00170.09 C -ATOM 2303 CD1 ILE A 303 49.377 7.995 39.271 1.00146.70 C -ATOM 2304 N THR A 304 52.863 5.253 37.561 1.00174.71 N -ATOM 2305 CA THR A 304 53.969 4.339 37.296 1.00175.77 C -ATOM 2306 C THR A 304 53.713 2.953 37.882 1.00181.23 C -ATOM 2307 O THR A 304 53.663 1.960 37.148 1.00177.27 O -ATOM 2308 CB THR A 304 55.275 4.920 37.846 1.00178.01 C -ATOM 2309 OG1 THR A 304 55.598 6.121 37.136 1.00179.67 O -ATOM 2310 CG2 THR A 304 56.415 3.926 37.685 1.00174.95 C -ATOM 2311 N GLU A 305 53.551 2.861 39.203 1.00196.09 N -ATOM 2312 CA GLU A 305 53.445 1.564 39.861 1.00197.68 C -ATOM 2313 C GLU A 305 52.463 1.655 41.026 1.00195.53 C -ATOM 2314 O GLU A 305 51.878 2.707 41.299 1.00195.17 O -ATOM 2315 CB GLU A 305 54.822 1.076 40.327 1.00205.45 C -ATOM 2316 CG GLU A 305 54.956 -0.440 40.408 1.00210.04 C -ATOM 2317 CD GLU A 305 56.226 -0.878 41.108 1.00228.97 C -ATOM 2318 OE1 GLU A 305 57.224 -0.129 41.056 1.00239.76 O -ATOM 2319 OE2 GLU A 305 56.224 -1.968 41.718 1.00232.85 O -ATOM 2320 N LYS A 306 52.297 0.527 41.718 1.00190.43 N -ATOM 2321 CA LYS A 306 51.345 0.366 42.817 1.00184.92 C -ATOM 2322 C LYS A 306 51.955 0.929 44.095 1.00184.06 C -ATOM 2323 O LYS A 306 52.612 0.229 44.868 1.00183.50 O -ATOM 2324 CB LYS A 306 50.971 -1.103 42.976 1.00177.72 C -ATOM 2325 CG LYS A 306 50.120 -1.428 44.193 1.00165.71 C -ATOM 2326 CD LYS A 306 50.157 -2.919 44.485 1.00159.75 C -ATOM 2327 CE LYS A 306 49.449 -3.250 45.788 1.00167.31 C -ATOM 2328 NZ LYS A 306 49.501 -4.707 46.101 1.00160.54 N -ATOM 2329 N LYS A 307 51.740 2.224 44.315 1.00184.09 N -ATOM 2330 CA LYS A 307 52.130 2.888 45.557 1.00187.89 C -ATOM 2331 C LYS A 307 50.995 3.842 45.908 1.00188.78 C -ATOM 2332 O LYS A 307 50.889 4.926 45.325 1.00188.26 O -ATOM 2333 CB LYS A 307 53.456 3.624 45.416 1.00193.33 C -ATOM 2334 CG LYS A 307 54.644 2.748 45.052 1.00193.85 C -ATOM 2335 CD LYS A 307 55.049 1.838 46.198 1.00189.81 C -ATOM 2336 CE LYS A 307 56.259 1.004 45.818 1.00189.17 C -ATOM 2337 NZ LYS A 307 56.639 0.053 46.895 1.00191.26 N -ATOM 2338 N ALA A 308 50.146 3.427 46.852 1.00189.54 N -ATOM 2339 CA ALA A 308 48.975 4.220 47.213 1.00192.04 C -ATOM 2340 C ALA A 308 49.373 5.621 47.658 1.00197.20 C -ATOM 2341 O ALA A 308 48.809 6.621 47.190 1.00195.60 O -ATOM 2342 CB ALA A 308 48.187 3.510 48.314 1.00187.86 C -ATOM 2343 N ILE A 309 50.343 5.707 48.571 1.00203.56 N -ATOM 2344 CA ILE A 309 50.831 7.003 49.037 1.00209.65 C -ATOM 2345 C ILE A 309 51.206 7.881 47.852 1.00207.76 C -ATOM 2346 O ILE A 309 50.812 9.051 47.771 1.00207.58 O -ATOM 2347 CB ILE A 309 52.023 6.814 49.992 1.00221.98 C -ATOM 2348 CG1 ILE A 309 51.605 6.007 51.223 1.00227.74 C -ATOM 2349 CG2 ILE A 309 52.597 8.157 50.404 1.00227.43 C -ATOM 2350 CD1 ILE A 309 52.729 5.786 52.213 1.00237.34 C -ATOM 2351 N LYS A 310 51.959 7.317 46.905 1.00197.48 N -ATOM 2352 CA LYS A 310 52.401 8.087 45.747 1.00194.36 C -ATOM 2353 C LYS A 310 51.216 8.567 44.920 1.00185.96 C -ATOM 2354 O LYS A 310 51.149 9.739 44.540 1.00178.72 O -ATOM 2355 CB LYS A 310 53.352 7.252 44.889 1.00198.44 C -ATOM 2356 CG LYS A 310 54.704 6.994 45.535 1.00207.15 C -ATOM 2357 CD LYS A 310 55.646 6.283 44.576 1.00208.27 C -ATOM 2358 CE LYS A 310 56.914 5.830 45.282 1.00209.05 C -ATOM 2359 NZ LYS A 310 57.783 5.016 44.389 1.00207.95 N -ATOM 2360 N ARG A 311 50.268 7.671 44.633 1.00190.15 N -ATOM 2361 CA ARG A 311 49.104 8.049 43.837 1.00183.41 C -ATOM 2362 C ARG A 311 48.356 9.215 44.473 1.00183.17 C -ATOM 2363 O ARG A 311 48.129 10.250 43.829 1.00173.10 O -ATOM 2364 CB ARG A 311 48.173 6.848 43.667 1.00182.13 C -ATOM 2365 CG ARG A 311 48.763 5.689 42.880 1.00178.56 C -ATOM 2366 CD ARG A 311 47.746 4.565 42.737 1.00184.84 C -ATOM 2367 NE ARG A 311 48.245 3.460 41.928 1.00184.55 N -ATOM 2368 CZ ARG A 311 47.560 2.355 41.665 1.00182.95 C -ATOM 2369 NH1 ARG A 311 46.339 2.170 42.139 1.00177.50 N -ATOM 2370 NH2 ARG A 311 48.114 1.412 40.907 1.00180.60 N -ATOM 2371 N PHE A 312 47.974 9.068 45.746 1.00189.67 N -ATOM 2372 CA PHE A 312 47.158 10.096 46.387 1.00188.43 C -ATOM 2373 C PHE A 312 47.928 11.403 46.546 1.00189.24 C -ATOM 2374 O PHE A 312 47.379 12.488 46.303 1.00191.15 O -ATOM 2375 CB PHE A 312 46.641 9.593 47.736 1.00186.60 C -ATOM 2376 CG PHE A 312 45.685 8.434 47.624 1.00192.35 C -ATOM 2377 CD1 PHE A 312 44.396 8.622 47.151 1.00182.77 C -ATOM 2378 CD2 PHE A 312 46.073 7.158 47.998 1.00193.77 C -ATOM 2379 CE1 PHE A 312 43.518 7.558 47.047 1.00176.75 C -ATOM 2380 CE2 PHE A 312 45.202 6.091 47.894 1.00192.60 C -ATOM 2381 CZ PHE A 312 43.922 6.291 47.420 1.00183.68 C -ATOM 2382 N GLN A 313 49.207 11.329 46.927 1.00188.46 N -ATOM 2383 CA GLN A 313 49.983 12.549 47.111 1.00188.72 C -ATOM 2384 C GLN A 313 50.220 13.265 45.787 1.00175.32 C -ATOM 2385 O GLN A 313 50.210 14.498 45.739 1.00174.19 O -ATOM 2386 CB GLN A 313 51.309 12.232 47.800 1.00196.55 C -ATOM 2387 CG GLN A 313 51.168 11.905 49.276 1.00203.70 C -ATOM 2388 CD GLN A 313 52.490 11.546 49.920 1.00216.63 C -ATOM 2389 OE1 GLN A 313 53.471 11.264 49.232 1.00213.38 O -ATOM 2390 NE2 GLN A 313 52.523 11.552 51.247 1.00226.00 N -ATOM 2391 N ILE A 314 50.419 12.519 44.699 1.00175.81 N -ATOM 2392 CA ILE A 314 50.617 13.155 43.401 1.00169.22 C -ATOM 2393 C ILE A 314 49.323 13.801 42.924 1.00176.48 C -ATOM 2394 O ILE A 314 49.336 14.900 42.351 1.00169.60 O -ATOM 2395 CB ILE A 314 51.161 12.132 42.387 1.00161.03 C -ATOM 2396 CG1 ILE A 314 52.611 11.775 42.725 1.00169.43 C -ATOM 2397 CG2 ILE A 314 51.061 12.671 40.969 1.00162.77 C -ATOM 2398 CD1 ILE A 314 53.205 10.698 41.840 1.00173.10 C -ATOM 2399 N MET A 315 48.187 13.131 43.146 1.00171.71 N -ATOM 2400 CA MET A 315 46.895 13.760 42.884 1.00166.18 C -ATOM 2401 C MET A 315 46.790 15.097 43.610 1.00166.32 C -ATOM 2402 O MET A 315 46.449 16.127 43.009 1.00157.99 O -ATOM 2403 CB MET A 315 45.761 12.822 43.308 1.00174.30 C -ATOM 2404 CG MET A 315 45.585 11.602 42.412 1.00175.53 C -ATOM 2405 SD MET A 315 44.552 10.301 43.131 1.00169.65 S -ATOM 2406 CE MET A 315 42.989 11.147 43.316 1.00163.74 C -ATOM 2407 N ASN A 316 47.105 15.096 44.909 1.00172.90 N -ATOM 2408 CA ASN A 316 47.016 16.322 45.700 1.00171.25 C -ATOM 2409 C ASN A 316 47.986 17.389 45.197 1.00166.84 C -ATOM 2410 O ASN A 316 47.664 18.582 45.208 1.00166.63 O -ATOM 2411 CB ASN A 316 47.273 16.012 47.175 1.00176.65 C -ATOM 2412 CG ASN A 316 46.237 15.068 47.765 1.00178.89 C -ATOM 2413 OD1 ASN A 316 45.061 15.113 47.405 1.00176.11 O -ATOM 2414 ND2 ASN A 316 46.673 14.208 48.679 1.00181.82 N -ATOM 2415 N GLU A 317 49.179 16.981 44.756 1.00164.48 N -ATOM 2416 CA GLU A 317 50.158 17.944 44.255 1.00164.26 C -ATOM 2417 C GLU A 317 49.660 18.621 42.985 1.00159.75 C -ATOM 2418 O GLU A 317 49.732 19.851 42.849 1.00159.69 O -ATOM 2419 CB GLU A 317 51.497 17.250 43.996 1.00168.83 C -ATOM 2420 CG GLU A 317 52.235 16.801 45.248 1.00169.74 C -ATOM 2421 CD GLU A 317 53.419 15.903 44.936 1.00170.63 C -ATOM 2422 OE1 GLU A 317 53.675 15.642 43.740 1.00168.46 O -ATOM 2423 OE2 GLU A 317 54.093 15.455 45.887 1.00168.72 O -ATOM 2424 N ILE A 318 49.175 17.824 42.030 1.00158.31 N -ATOM 2425 CA ILE A 318 48.613 18.395 40.809 1.00156.40 C -ATOM 2426 C ILE A 318 47.484 19.353 41.151 1.00159.60 C -ATOM 2427 O ILE A 318 47.386 20.455 40.588 1.00163.23 O -ATOM 2428 CB ILE A 318 48.127 17.281 39.864 1.00150.18 C -ATOM 2429 CG1 ILE A 318 49.234 16.257 39.629 1.00155.55 C -ATOM 2430 CG2 ILE A 318 47.660 17.878 38.544 1.00147.41 C -ATOM 2431 CD1 ILE A 318 48.781 15.036 38.870 1.00148.51 C -ATOM 2432 N VAL A 319 46.617 18.948 42.084 1.00168.97 N -ATOM 2433 CA VAL A 319 45.468 19.774 42.438 1.00161.08 C -ATOM 2434 C VAL A 319 45.925 21.105 43.017 1.00170.87 C -ATOM 2435 O VAL A 319 45.434 22.169 42.628 1.00177.32 O -ATOM 2436 CB VAL A 319 44.543 19.014 43.405 1.00155.41 C -ATOM 2437 CG1 VAL A 319 43.632 19.977 44.136 1.00147.40 C -ATOM 2438 CG2 VAL A 319 43.722 17.996 42.638 1.00162.75 C -ATOM 2439 N TYR A 320 46.882 21.069 43.946 1.00158.60 N -ATOM 2440 CA TYR A 320 47.363 22.304 44.557 1.00172.12 C -ATOM 2441 C TYR A 320 47.988 23.224 43.516 1.00180.49 C -ATOM 2442 O TYR A 320 47.696 24.427 43.479 1.00192.76 O -ATOM 2443 CB TYR A 320 48.363 21.987 45.669 1.00177.71 C -ATOM 2444 CG TYR A 320 48.924 23.212 46.355 1.00186.07 C -ATOM 2445 CD1 TYR A 320 48.130 23.990 47.186 1.00198.33 C -ATOM 2446 CD2 TYR A 320 50.248 23.585 46.177 1.00191.74 C -ATOM 2447 CE1 TYR A 320 48.638 25.108 47.816 1.00211.19 C -ATOM 2448 CE2 TYR A 320 50.766 24.701 46.805 1.00208.51 C -ATOM 2449 CZ TYR A 320 49.956 25.459 47.624 1.00215.67 C -ATOM 2450 OH TYR A 320 50.465 26.571 48.253 1.00220.51 O -ATOM 2451 N GLU A 321 48.846 22.673 42.652 1.00172.34 N -ATOM 2452 CA GLU A 321 49.482 23.493 41.625 1.00177.95 C -ATOM 2453 C GLU A 321 48.442 24.175 40.745 1.00185.24 C -ATOM 2454 O GLU A 321 48.452 25.404 40.584 1.00193.25 O -ATOM 2455 CB GLU A 321 50.420 22.637 40.777 1.00172.75 C -ATOM 2456 CG GLU A 321 51.585 22.054 41.545 1.00174.16 C -ATOM 2457 CD GLU A 321 52.430 21.132 40.695 1.00181.25 C -ATOM 2458 OE1 GLU A 321 52.028 20.848 39.546 1.00184.34 O -ATOM 2459 OE2 GLU A 321 53.495 20.693 41.174 1.00185.05 O -ATOM 2460 N LYS A 322 47.516 23.394 40.185 1.00188.46 N -ATOM 2461 CA LYS A 322 46.574 23.965 39.228 1.00191.30 C -ATOM 2462 C LYS A 322 45.560 24.885 39.902 1.00198.84 C -ATOM 2463 O LYS A 322 45.084 25.839 39.273 1.00205.78 O -ATOM 2464 CB LYS A 322 45.875 22.850 38.454 1.00180.30 C -ATOM 2465 CG LYS A 322 46.819 22.076 37.544 1.00176.71 C -ATOM 2466 CD LYS A 322 47.480 23.001 36.531 1.00184.91 C -ATOM 2467 CE LYS A 322 48.478 22.252 35.666 1.00181.31 C -ATOM 2468 NZ LYS A 322 49.235 23.176 34.777 1.00181.00 N -ATOM 2469 N ILE A 323 45.225 24.638 41.173 1.00190.99 N -ATOM 2470 CA ILE A 323 44.323 25.542 41.881 1.00193.52 C -ATOM 2471 C ILE A 323 45.009 26.874 42.139 1.00215.06 C -ATOM 2472 O ILE A 323 44.413 27.942 41.950 1.00218.48 O -ATOM 2473 CB ILE A 323 43.824 24.902 43.190 1.00178.15 C -ATOM 2474 CG1 ILE A 323 42.794 23.813 42.895 1.00160.05 C -ATOM 2475 CG2 ILE A 323 43.234 25.961 44.113 1.00173.68 C -ATOM 2476 CD1 ILE A 323 42.135 23.246 44.129 1.00152.74 C -ATOM 2477 N MET A 324 46.272 26.838 42.570 1.00252.96 N -ATOM 2478 CA MET A 324 46.998 28.083 42.790 1.00260.71 C -ATOM 2479 C MET A 324 47.168 28.858 41.489 1.00260.55 C -ATOM 2480 O MET A 324 47.121 30.095 41.485 1.00264.17 O -ATOM 2481 CB MET A 324 48.355 27.797 43.432 1.00273.58 C -ATOM 2482 CG MET A 324 49.301 28.987 43.449 1.00283.97 C -ATOM 2483 SD MET A 324 50.697 28.745 44.560 1.00307.72 S -ATOM 2484 CE MET A 324 49.874 28.862 46.144 1.00290.67 C -ATOM 2485 N GLU A 325 47.349 28.149 40.370 1.00226.84 N -ATOM 2486 CA GLU A 325 47.508 28.832 39.087 1.00220.19 C -ATOM 2487 C GLU A 325 46.277 29.664 38.737 1.00224.38 C -ATOM 2488 O GLU A 325 46.396 30.734 38.127 1.00214.32 O -ATOM 2489 CB GLU A 325 47.808 27.817 37.984 1.00208.09 C -ATOM 2490 CG GLU A 325 49.181 27.176 38.103 1.00195.77 C -ATOM 2491 CD GLU A 325 49.418 26.098 37.064 1.00183.00 C -ATOM 2492 OE1 GLU A 325 48.824 26.183 35.968 1.00175.23 O -ATOM 2493 OE2 GLU A 325 50.195 25.161 37.346 1.00176.06 O -ATOM 2494 N HIS A 326 45.090 29.192 39.113 1.00237.95 N -ATOM 2495 CA HIS A 326 43.847 29.935 38.897 1.00237.05 C -ATOM 2496 C HIS A 326 43.372 30.527 40.224 1.00238.81 C -ATOM 2497 O HIS A 326 42.390 30.090 40.827 1.00238.25 O -ATOM 2498 CB HIS A 326 42.786 29.030 38.279 1.00225.47 C -ATOM 2499 CG HIS A 326 43.159 28.474 36.941 1.00221.24 C -ATOM 2500 ND1 HIS A 326 44.047 27.431 36.789 1.00222.48 N -ATOM 2501 CD2 HIS A 326 42.756 28.810 35.693 1.00220.58 C -ATOM 2502 CE1 HIS A 326 44.179 27.152 35.505 1.00217.87 C -ATOM 2503 NE2 HIS A 326 43.406 27.974 34.818 1.00220.70 N -ATOM 2504 N ALA A 327 44.094 31.556 40.668 1.00224.62 N -ATOM 2505 CA ALA A 327 43.879 32.104 42.005 1.00210.21 C -ATOM 2506 C ALA A 327 42.684 33.054 42.051 1.00213.36 C -ATOM 2507 O ALA A 327 41.755 32.859 42.842 1.00208.66 O -ATOM 2508 CB ALA A 327 45.147 32.813 42.486 1.00192.45 C -ATOM 2509 N GLY A 328 42.694 34.090 41.216 1.00214.03 N -ATOM 2510 CA GLY A 328 41.704 35.153 41.291 1.00214.67 C -ATOM 2511 C GLY A 328 40.627 35.012 40.231 1.00224.73 C -ATOM 2512 O GLY A 328 40.922 34.811 39.050 1.00229.72 O -ATOM 2513 N LYS A 329 39.371 35.128 40.674 1.00228.11 N -ATOM 2514 CA LYS A 329 38.189 35.068 39.808 1.00230.96 C -ATOM 2515 C LYS A 329 38.162 33.801 38.951 1.00234.55 C -ATOM 2516 O LYS A 329 37.642 33.803 37.832 1.00227.23 O -ATOM 2517 CB LYS A 329 38.084 36.315 38.922 1.00222.85 C -ATOM 2518 CG LYS A 329 36.660 36.643 38.490 1.00202.41 C -ATOM 2519 CD LYS A 329 36.639 37.662 37.367 1.00184.28 C -ATOM 2520 CE LYS A 329 35.240 37.800 36.792 1.00171.41 C -ATOM 2521 NZ LYS A 329 35.192 38.749 35.645 1.00161.35 N -ATOM 2522 N ASN A 330 38.715 32.706 39.462 1.00249.94 N -ATOM 2523 CA ASN A 330 38.666 31.426 38.772 1.00244.63 C -ATOM 2524 C ASN A 330 38.319 30.342 39.781 1.00243.05 C -ATOM 2525 O ASN A 330 38.562 30.482 40.982 1.00246.76 O -ATOM 2526 CB ASN A 330 39.990 31.098 38.069 1.00245.14 C -ATOM 2527 CG ASN A 330 40.234 31.960 36.843 1.00244.92 C -ATOM 2528 OD1 ASN A 330 39.306 32.286 36.101 1.00240.43 O -ATOM 2529 ND2 ASN A 330 41.489 32.328 36.621 1.00249.98 N -ATOM 2530 N GLN A 331 37.742 29.252 39.281 1.00211.07 N -ATOM 2531 CA GLN A 331 37.258 28.167 40.130 1.00190.48 C -ATOM 2532 C GLN A 331 37.747 26.842 39.564 1.00175.63 C -ATOM 2533 O GLN A 331 37.278 26.402 38.509 1.00171.73 O -ATOM 2534 CB GLN A 331 35.733 28.195 40.232 1.00180.56 C -ATOM 2535 CG GLN A 331 35.187 29.381 41.016 1.00182.80 C -ATOM 2536 CD GLN A 331 33.872 29.901 40.463 1.00179.62 C -ATOM 2537 OE1 GLN A 331 33.636 29.871 39.255 1.00173.30 O -ATOM 2538 NE2 GLN A 331 33.010 30.386 41.349 1.00177.67 N -ATOM 2539 N VAL A 332 38.689 26.216 40.262 1.00171.19 N -ATOM 2540 CA VAL A 332 39.237 24.922 39.873 1.00158.71 C -ATOM 2541 C VAL A 332 38.482 23.860 40.656 1.00156.08 C -ATOM 2542 O VAL A 332 38.621 23.755 41.879 1.00153.97 O -ATOM 2543 CB VAL A 332 40.745 24.838 40.130 1.00160.15 C -ATOM 2544 CG1 VAL A 332 41.280 23.502 39.641 1.00158.96 C -ATOM 2545 CG2 VAL A 332 41.462 25.989 39.450 1.00178.85 C -ATOM 2546 N LEU A 333 37.675 23.075 39.956 1.00155.75 N -ATOM 2547 CA LEU A 333 36.819 22.096 40.604 1.00147.67 C -ATOM 2548 C LEU A 333 37.423 20.704 40.529 1.00142.40 C -ATOM 2549 O LEU A 333 38.145 20.363 39.588 1.00139.12 O -ATOM 2550 CB LEU A 333 35.422 22.081 39.988 1.00144.07 C -ATOM 2551 CG LEU A 333 34.388 22.771 40.874 1.00148.95 C -ATOM 2552 CD1 LEU A 333 34.962 24.056 41.447 1.00149.80 C -ATOM 2553 CD2 LEU A 333 33.111 23.048 40.105 1.00154.50 C -ATOM 2554 N VAL A 334 37.106 19.899 41.536 1.00146.69 N -ATOM 2555 CA VAL A 334 37.638 18.552 41.668 1.00144.88 C -ATOM 2556 C VAL A 334 36.472 17.579 41.758 1.00146.39 C -ATOM 2557 O VAL A 334 35.449 17.872 42.387 1.00151.57 O -ATOM 2558 CB VAL A 334 38.564 18.412 42.896 1.00153.44 C -ATOM 2559 CG1 VAL A 334 39.503 17.220 42.725 1.00159.40 C -ATOM 2560 CG2 VAL A 334 39.358 19.692 43.123 1.00160.59 C -ATOM 2561 N PHE A 335 36.624 16.420 41.124 1.00141.08 N -ATOM 2562 CA PHE A 335 35.580 15.404 41.099 1.00136.98 C -ATOM 2563 C PHE A 335 36.099 14.107 41.707 1.00133.82 C -ATOM 2564 O PHE A 335 37.091 13.543 41.232 1.00135.06 O -ATOM 2565 CB PHE A 335 35.072 15.173 39.673 1.00129.84 C -ATOM 2566 CG PHE A 335 34.016 16.160 39.234 1.00125.94 C -ATOM 2567 CD1 PHE A 335 33.036 16.589 40.114 1.00131.88 C -ATOM 2568 CD2 PHE A 335 34.008 16.661 37.944 1.00124.38 C -ATOM 2569 CE1 PHE A 335 32.068 17.494 39.711 1.00126.63 C -ATOM 2570 CE2 PHE A 335 33.040 17.567 37.536 1.00122.67 C -ATOM 2571 CZ PHE A 335 32.072 17.983 38.420 1.00121.98 C -ATOM 2572 N VAL A 336 35.409 13.624 42.735 1.00138.62 N -ATOM 2573 CA VAL A 336 35.769 12.383 43.404 1.00141.81 C -ATOM 2574 C VAL A 336 34.693 11.341 43.131 1.00135.94 C -ATOM 2575 O VAL A 336 33.577 11.651 42.703 1.00132.01 O -ATOM 2576 CB VAL A 336 35.967 12.576 44.921 1.00142.73 C -ATOM 2577 CG1 VAL A 336 37.172 13.459 45.195 1.00139.36 C -ATOM 2578 CG2 VAL A 336 34.714 13.160 45.549 1.00139.63 C -ATOM 2579 N HIS A 337 35.037 10.082 43.402 1.00139.89 N -ATOM 2580 CA HIS A 337 34.174 8.948 43.104 1.00139.99 C -ATOM 2581 C HIS A 337 33.445 8.411 44.329 1.00141.67 C -ATOM 2582 O HIS A 337 32.777 7.376 44.234 1.00139.14 O -ATOM 2583 CB HIS A 337 34.988 7.829 42.452 1.00132.76 C -ATOM 2584 CG HIS A 337 35.648 8.234 41.173 1.00136.29 C -ATOM 2585 ND1 HIS A 337 35.294 7.704 39.952 1.00130.97 N -ATOM 2586 CD2 HIS A 337 36.634 9.128 40.925 1.00144.60 C -ATOM 2587 CE1 HIS A 337 36.039 8.249 39.007 1.00136.57 C -ATOM 2588 NE2 HIS A 337 36.859 9.117 39.571 1.00145.69 N -ATOM 2589 N SER A 338 33.554 9.084 45.471 1.00137.78 N -ATOM 2590 CA SER A 338 32.882 8.623 46.676 1.00135.62 C -ATOM 2591 C SER A 338 32.704 9.798 47.624 1.00134.06 C -ATOM 2592 O SER A 338 33.409 10.807 47.535 1.00134.87 O -ATOM 2593 CB SER A 338 33.663 7.493 47.357 1.00140.87 C -ATOM 2594 OG SER A 338 33.809 6.379 46.492 1.00136.35 O -ATOM 2595 N ARG A 339 31.742 9.652 48.537 1.00138.86 N -ATOM 2596 CA ARG A 339 31.534 10.670 49.557 1.00138.08 C -ATOM 2597 C ARG A 339 32.601 10.614 50.640 1.00143.56 C -ATOM 2598 O ARG A 339 32.779 11.595 51.370 1.00141.05 O -ATOM 2599 CB ARG A 339 30.141 10.525 50.167 1.00125.82 C -ATOM 2600 CG ARG A 339 29.039 10.953 49.227 1.00122.44 C -ATOM 2601 CD ARG A 339 27.675 10.524 49.718 1.00128.82 C -ATOM 2602 NE ARG A 339 27.414 9.119 49.430 1.00128.00 N -ATOM 2603 CZ ARG A 339 26.204 8.577 49.398 1.00116.93 C -ATOM 2604 NH1 ARG A 339 25.119 9.297 49.632 1.00116.10 N -ATOM 2605 NH2 ARG A 339 26.080 7.283 49.115 1.00103.29 N -ATOM 2606 N LYS A 340 33.307 9.490 50.765 1.00143.99 N -ATOM 2607 CA LYS A 340 34.471 9.433 51.637 1.00149.21 C -ATOM 2608 C LYS A 340 35.702 10.063 50.998 1.00155.55 C -ATOM 2609 O LYS A 340 36.687 10.316 51.701 1.00166.30 O -ATOM 2610 CB LYS A 340 34.779 7.984 52.024 1.00145.59 C -ATOM 2611 CG LYS A 340 35.444 7.164 50.928 1.00147.07 C -ATOM 2612 CD LYS A 340 35.991 5.858 51.484 1.00148.55 C -ATOM 2613 CE LYS A 340 36.993 6.113 52.601 1.00158.36 C -ATOM 2614 NZ LYS A 340 37.495 4.852 53.215 1.00157.02 N -ATOM 2615 N GLU A 341 35.664 10.325 49.691 1.00150.71 N -ATOM 2616 CA GLU A 341 36.795 10.913 48.989 1.00148.33 C -ATOM 2617 C GLU A 341 36.694 12.424 48.839 1.00150.78 C -ATOM 2618 O GLU A 341 37.725 13.075 48.652 1.00146.09 O -ATOM 2619 CB GLU A 341 36.949 10.277 47.602 1.00151.05 C -ATOM 2620 CG GLU A 341 37.342 8.805 47.623 1.00146.77 C -ATOM 2621 CD GLU A 341 38.832 8.590 47.831 1.00143.97 C -ATOM 2622 OE1 GLU A 341 39.555 9.574 48.100 1.00138.36 O -ATOM 2623 OE2 GLU A 341 39.283 7.430 47.718 1.00139.92 O -ATOM 2624 N THR A 342 35.491 13.001 48.916 1.00153.23 N -ATOM 2625 CA THR A 342 35.387 14.457 48.904 1.00158.24 C -ATOM 2626 C THR A 342 35.892 15.049 50.214 1.00159.90 C -ATOM 2627 O THR A 342 36.616 16.054 50.214 1.00171.16 O -ATOM 2628 CB THR A 342 33.945 14.893 48.627 1.00156.95 C -ATOM 2629 OG1 THR A 342 33.808 16.295 48.883 1.00156.93 O -ATOM 2630 CG2 THR A 342 32.962 14.123 49.493 1.00149.87 C -ATOM 2631 N GLY A 343 35.536 14.428 51.340 1.00158.74 N -ATOM 2632 CA GLY A 343 36.111 14.837 52.608 1.00167.69 C -ATOM 2633 C GLY A 343 37.609 14.610 52.659 1.00168.03 C -ATOM 2634 O GLY A 343 38.351 15.434 53.195 1.00172.81 O -ATOM 2635 N LYS A 344 38.074 13.495 52.089 1.00159.93 N -ATOM 2636 CA LYS A 344 39.509 13.230 52.045 1.00160.35 C -ATOM 2637 C LYS A 344 40.233 14.259 51.185 1.00163.77 C -ATOM 2638 O LYS A 344 41.344 14.682 51.519 1.00166.61 O -ATOM 2639 CB LYS A 344 39.768 11.816 51.526 1.00154.74 C -ATOM 2640 CG LYS A 344 41.240 11.475 51.357 1.00159.17 C -ATOM 2641 CD LYS A 344 41.425 10.056 50.847 1.00160.04 C -ATOM 2642 CE LYS A 344 42.897 9.713 50.693 1.00171.27 C -ATOM 2643 NZ LYS A 344 43.094 8.301 50.267 1.00173.02 N -ATOM 2644 N THR A 345 39.617 14.679 50.078 1.00165.88 N -ATOM 2645 CA THR A 345 40.225 15.703 49.234 1.00160.35 C -ATOM 2646 C THR A 345 40.274 17.045 49.950 1.00160.32 C -ATOM 2647 O THR A 345 41.294 17.740 49.902 1.00161.83 O -ATOM 2648 CB THR A 345 39.460 15.826 47.916 1.00158.34 C -ATOM 2649 OG1 THR A 345 39.510 14.578 47.213 1.00159.15 O -ATOM 2650 CG2 THR A 345 40.067 16.917 47.044 1.00157.22 C -ATOM 2651 N ALA A 346 39.179 17.431 50.609 1.00167.82 N -ATOM 2652 CA ALA A 346 39.193 18.647 51.417 1.00171.02 C -ATOM 2653 C ALA A 346 40.303 18.591 52.460 1.00181.97 C -ATOM 2654 O ALA A 346 41.095 19.533 52.602 1.00176.98 O -ATOM 2655 CB ALA A 346 37.832 18.846 52.084 1.00165.83 C -ATOM 2656 N ARG A 347 40.379 17.472 53.187 1.00208.35 N -ATOM 2657 CA ARG A 347 41.417 17.279 54.194 1.00213.02 C -ATOM 2658 C ARG A 347 42.805 17.433 53.593 1.00216.58 C -ATOM 2659 O ARG A 347 43.638 18.171 54.121 1.00225.19 O -ATOM 2660 CB ARG A 347 41.284 15.895 54.835 1.00212.64 C -ATOM 2661 CG ARG A 347 40.133 15.713 55.808 1.00212.58 C -ATOM 2662 CD ARG A 347 40.159 14.290 56.348 1.00213.23 C -ATOM 2663 NE ARG A 347 39.060 14.001 57.261 1.00218.72 N -ATOM 2664 CZ ARG A 347 38.886 12.836 57.870 1.00223.65 C -ATOM 2665 NH1 ARG A 347 39.723 11.828 57.685 1.00222.17 N -ATOM 2666 NH2 ARG A 347 37.846 12.678 58.684 1.00230.67 N -ATOM 2667 N ALA A 348 43.075 16.727 52.494 1.00190.21 N -ATOM 2668 CA ALA A 348 44.421 16.705 51.933 1.00187.79 C -ATOM 2669 C ALA A 348 44.818 18.067 51.385 1.00186.65 C -ATOM 2670 O ALA A 348 45.962 18.502 51.564 1.00187.88 O -ATOM 2671 CB ALA A 348 44.518 15.638 50.844 1.00180.55 C -ATOM 2672 N ILE A 349 43.892 18.755 50.712 1.00176.21 N -ATOM 2673 CA ILE A 349 44.185 20.099 50.224 1.00171.92 C -ATOM 2674 C ILE A 349 44.503 21.021 51.391 1.00181.64 C -ATOM 2675 O ILE A 349 45.534 21.703 51.401 1.00197.06 O -ATOM 2676 CB ILE A 349 43.020 20.641 49.377 1.00162.61 C -ATOM 2677 CG1 ILE A 349 42.802 19.777 48.136 1.00151.04 C -ATOM 2678 CG2 ILE A 349 43.311 22.056 48.936 1.00159.84 C -ATOM 2679 CD1 ILE A 349 41.657 20.253 47.270 1.00143.13 C -ATOM 2680 N ARG A 350 43.630 21.040 52.405 1.00180.70 N -ATOM 2681 CA ARG A 350 43.874 21.873 53.579 1.00188.25 C -ATOM 2682 C ARG A 350 45.215 21.545 54.229 1.00200.54 C -ATOM 2683 O ARG A 350 45.986 22.451 54.572 1.00206.91 O -ATOM 2684 CB ARG A 350 42.721 21.697 54.570 1.00181.12 C -ATOM 2685 CG ARG A 350 43.095 21.785 56.042 1.00171.14 C -ATOM 2686 CD ARG A 350 43.115 23.218 56.543 1.00171.50 C -ATOM 2687 NE ARG A 350 42.091 24.045 55.914 1.00180.12 N -ATOM 2688 CZ ARG A 350 40.803 24.027 56.230 1.00176.46 C -ATOM 2689 NH1 ARG A 350 40.324 23.189 57.135 1.00159.08 N -ATOM 2690 NH2 ARG A 350 39.975 24.869 55.621 1.00187.31 N -ATOM 2691 N ASP A 351 45.530 20.256 54.362 1.00188.67 N -ATOM 2692 CA ASP A 351 46.731 19.838 55.077 1.00197.50 C -ATOM 2693 C ASP A 351 47.994 20.214 54.314 1.00209.32 C -ATOM 2694 O ASP A 351 48.874 20.895 54.854 1.00219.96 O -ATOM 2695 CB ASP A 351 46.685 18.331 55.340 1.00192.65 C -ATOM 2696 CG ASP A 351 45.554 17.936 56.271 1.00186.84 C -ATOM 2697 OD1 ASP A 351 44.813 18.835 56.721 1.00182.84 O -ATOM 2698 OD2 ASP A 351 45.398 16.727 56.545 1.00183.87 O -ATOM 2699 N MET A 352 48.107 19.780 53.054 1.00205.53 N -ATOM 2700 CA MET A 352 49.302 20.089 52.280 1.00212.04 C -ATOM 2701 C MET A 352 49.412 21.573 51.957 1.00220.04 C -ATOM 2702 O MET A 352 50.513 22.047 51.656 1.00221.22 O -ATOM 2703 CB MET A 352 49.342 19.256 50.996 1.00206.96 C -ATOM 2704 CG MET A 352 50.691 19.286 50.284 1.00204.13 C -ATOM 2705 SD MET A 352 52.091 19.008 51.394 1.00209.56 S -ATOM 2706 CE MET A 352 52.023 17.232 51.614 1.00211.87 C -ATOM 2707 N CYS A 353 48.309 22.325 52.027 1.00240.36 N -ATOM 2708 CA CYS A 353 48.427 23.775 52.090 1.00245.26 C -ATOM 2709 C CYS A 353 49.130 24.191 53.373 1.00266.49 C -ATOM 2710 O CYS A 353 50.125 24.922 53.339 1.00277.36 O -ATOM 2711 CB CYS A 353 47.046 24.426 51.995 1.00238.40 C -ATOM 2712 SG CYS A 353 46.372 24.533 50.322 1.00236.70 S -ATOM 2713 N LEU A 354 48.639 23.701 54.517 1.00240.05 N -ATOM 2714 CA LEU A 354 49.260 24.030 55.798 1.00236.64 C -ATOM 2715 C LEU A 354 50.700 23.537 55.868 1.00245.05 C -ATOM 2716 O LEU A 354 51.581 24.246 56.369 1.00251.44 O -ATOM 2717 CB LEU A 354 48.449 23.434 56.948 1.00220.00 C -ATOM 2718 CG LEU A 354 47.032 23.959 57.179 1.00206.12 C -ATOM 2719 CD1 LEU A 354 46.384 23.237 58.352 1.00189.08 C -ATOM 2720 CD2 LEU A 354 47.049 25.457 57.411 1.00208.67 C -ATOM 2721 N GLU A 355 50.959 22.320 55.377 1.00235.79 N -ATOM 2722 CA GLU A 355 52.290 21.733 55.517 1.00242.74 C -ATOM 2723 C GLU A 355 53.342 22.548 54.775 1.00251.63 C -ATOM 2724 O GLU A 355 54.490 22.644 55.223 1.00260.01 O -ATOM 2725 CB GLU A 355 52.288 20.286 55.022 1.00235.45 C -ATOM 2726 CG GLU A 355 51.431 19.343 55.852 1.00241.09 C -ATOM 2727 CD GLU A 355 51.798 19.358 57.325 1.00251.83 C -ATOM 2728 OE1 GLU A 355 53.004 19.411 57.645 1.00253.72 O -ATOM 2729 OE2 GLU A 355 50.874 19.323 58.165 1.00258.01 O -ATOM 2730 N LYS A 356 52.974 23.143 53.644 1.00236.55 N -ATOM 2731 CA LYS A 356 53.906 23.968 52.880 1.00229.79 C -ATOM 2732 C LYS A 356 53.631 25.446 53.158 1.00246.10 C -ATOM 2733 O LYS A 356 53.087 26.186 52.337 1.00246.19 O -ATOM 2734 CB LYS A 356 53.817 23.633 51.393 1.00209.75 C -ATOM 2735 CG LYS A 356 54.237 22.203 51.068 1.00191.83 C -ATOM 2736 CD LYS A 356 54.675 22.049 49.619 1.00161.56 C -ATOM 2737 CE LYS A 356 55.221 20.651 49.357 1.00139.50 C -ATOM 2738 NZ LYS A 356 55.932 20.558 48.052 1.00120.27 N -ATOM 2739 N ASP A 357 54.015 25.854 54.370 1.00252.60 N -ATOM 2740 CA ASP A 357 54.018 27.247 54.817 1.00267.01 C -ATOM 2741 C ASP A 357 52.626 27.868 54.868 1.00276.79 C -ATOM 2742 O ASP A 357 52.501 29.097 54.890 1.00280.20 O -ATOM 2743 CB ASP A 357 54.937 28.109 53.943 1.00263.87 C -ATOM 2744 CG ASP A 357 56.367 28.134 54.446 1.00261.46 C -ATOM 2745 OD1 ASP A 357 56.564 28.079 55.678 1.00262.45 O -ATOM 2746 OD2 ASP A 357 57.294 28.214 53.612 1.00252.87 O -ATOM 2747 N THR A 358 51.573 27.048 54.896 1.00319.08 N -ATOM 2748 CA THR A 358 50.184 27.521 54.892 1.00314.45 C -ATOM 2749 C THR A 358 49.907 28.470 53.727 1.00310.13 C -ATOM 2750 O THR A 358 48.947 29.247 53.763 1.00308.79 O -ATOM 2751 CB THR A 358 49.808 28.185 56.224 1.00306.54 C -ATOM 2752 OG1 THR A 358 50.486 29.442 56.346 1.00317.83 O -ATOM 2753 CG2 THR A 358 50.197 27.291 57.393 1.00300.71 C -ATOM 2754 N LEU A 359 50.740 28.415 52.689 1.00265.10 N -ATOM 2755 CA LEU A 359 50.584 29.284 51.537 1.00245.75 C -ATOM 2756 C LEU A 359 49.396 28.817 50.697 1.00234.88 C -ATOM 2757 O LEU A 359 48.825 27.745 50.916 1.00234.95 O -ATOM 2758 CB LEU A 359 51.877 29.318 50.717 1.00234.26 C -ATOM 2759 CG LEU A 359 52.053 30.417 49.661 1.00215.27 C -ATOM 2760 CD1 LEU A 359 51.770 31.789 50.254 1.00204.71 C -ATOM 2761 CD2 LEU A 359 53.448 30.375 49.044 1.00199.66 C -ATOM 2762 N GLY A 360 49.019 29.640 49.721 1.00226.75 N -ATOM 2763 CA GLY A 360 47.770 29.454 49.021 1.00223.22 C -ATOM 2764 C GLY A 360 46.578 30.055 49.723 1.00221.26 C -ATOM 2765 O GLY A 360 45.521 30.205 49.098 1.00216.66 O -ATOM 2766 N LEU A 361 46.711 30.405 51.001 1.00221.35 N -ATOM 2767 CA LEU A 361 45.655 31.088 51.724 1.00221.10 C -ATOM 2768 C LEU A 361 45.388 32.453 51.089 1.00220.90 C -ATOM 2769 O LEU A 361 46.168 32.958 50.276 1.00222.35 O -ATOM 2770 CB LEU A 361 46.037 31.232 53.199 1.00226.63 C -ATOM 2771 CG LEU A 361 44.992 31.708 54.216 1.00220.83 C -ATOM 2772 CD1 LEU A 361 43.744 30.843 54.156 1.00216.05 C -ATOM 2773 CD2 LEU A 361 45.578 31.717 55.619 1.00203.98 C -ATOM 2774 N PHE A 362 44.258 33.048 51.473 1.00221.19 N -ATOM 2775 CA PHE A 362 43.798 34.316 50.909 1.00228.80 C -ATOM 2776 C PHE A 362 43.606 34.201 49.398 1.00230.55 C -ATOM 2777 O PHE A 362 43.989 35.092 48.635 1.00241.58 O -ATOM 2778 CB PHE A 362 44.747 35.467 51.259 1.00236.33 C -ATOM 2779 CG PHE A 362 44.842 35.754 52.735 1.00235.71 C -ATOM 2780 CD1 PHE A 362 43.848 35.337 53.606 1.00233.02 C -ATOM 2781 CD2 PHE A 362 45.928 36.444 53.250 1.00237.81 C -ATOM 2782 CE1 PHE A 362 43.936 35.600 54.961 1.00232.67 C -ATOM 2783 CE2 PHE A 362 46.021 36.710 54.606 1.00238.80 C -ATOM 2784 CZ PHE A 362 45.024 36.287 55.461 1.00235.19 C -ATOM 2785 N LEU A 363 43.025 33.077 48.964 1.00228.39 N -ATOM 2786 CA LEU A 363 42.602 32.941 47.573 1.00223.69 C -ATOM 2787 C LEU A 363 41.694 34.093 47.176 1.00243.03 C -ATOM 2788 O LEU A 363 41.730 34.568 46.034 1.00237.99 O -ATOM 2789 CB LEU A 363 41.886 31.605 47.371 1.00203.92 C -ATOM 2790 CG LEU A 363 42.717 30.336 47.555 1.00188.46 C -ATOM 2791 CD1 LEU A 363 41.816 29.115 47.638 1.00173.17 C -ATOM 2792 CD2 LEU A 363 43.717 30.189 46.418 1.00189.64 C -ATOM 2793 N ARG A 364 40.874 34.551 48.114 1.00272.49 N -ATOM 2794 CA ARG A 364 40.091 35.769 47.968 1.00274.84 C -ATOM 2795 C ARG A 364 40.886 36.885 48.635 1.00287.16 C -ATOM 2796 O ARG A 364 40.832 37.060 49.855 1.00287.75 O -ATOM 2797 CB ARG A 364 38.710 35.586 48.584 1.00270.00 C -ATOM 2798 CG ARG A 364 38.041 34.284 48.167 1.00264.20 C -ATOM 2799 CD ARG A 364 36.616 34.222 48.653 1.00264.11 C -ATOM 2800 NE ARG A 364 36.525 33.913 50.075 1.00277.08 N -ATOM 2801 CZ ARG A 364 35.986 32.809 50.577 1.00275.57 C -ATOM 2802 NH1 ARG A 364 35.461 31.876 49.798 1.00270.81 N -ATOM 2803 NH2 ARG A 364 35.943 32.652 51.897 1.00273.94 N -ATOM 2804 N GLU A 365 41.629 37.639 47.821 1.00313.50 N -ATOM 2805 CA GLU A 365 42.570 38.622 48.344 1.00318.59 C -ATOM 2806 C GLU A 365 41.891 39.698 49.180 1.00318.06 C -ATOM 2807 O GLU A 365 42.567 40.377 49.960 1.00324.63 O -ATOM 2808 CB GLU A 365 43.350 39.250 47.190 1.00313.57 C -ATOM 2809 CG GLU A 365 44.237 38.259 46.453 1.00316.60 C -ATOM 2810 CD GLU A 365 44.966 38.887 45.282 1.00319.24 C -ATOM 2811 OE1 GLU A 365 44.638 40.037 44.921 1.00321.74 O -ATOM 2812 OE2 GLU A 365 45.869 38.231 44.722 1.00322.01 O -ATOM 2813 N GLY A 366 40.580 39.870 49.038 1.00273.88 N -ATOM 2814 CA GLY A 366 39.830 40.648 50.002 1.00265.40 C -ATOM 2815 C GLY A 366 39.681 39.867 51.292 1.00285.47 C -ATOM 2816 O GLY A 366 38.575 39.449 51.649 1.00281.77 O -ATOM 2817 N SER A 367 40.799 39.665 51.997 1.00288.94 N -ATOM 2818 CA SER A 367 40.810 38.763 53.145 1.00286.13 C -ATOM 2819 C SER A 367 39.960 39.297 54.291 1.00298.41 C -ATOM 2820 O SER A 367 39.390 38.512 55.059 1.00295.63 O -ATOM 2821 CB SER A 367 42.248 38.531 53.616 1.00272.43 C -ATOM 2822 OG SER A 367 42.841 39.737 54.062 1.00273.50 O -ATOM 2823 N ALA A 368 39.868 40.622 54.423 1.00324.95 N -ATOM 2824 CA ALA A 368 39.066 41.214 55.489 1.00330.49 C -ATOM 2825 C ALA A 368 37.589 40.881 55.314 1.00327.86 C -ATOM 2826 O ALA A 368 36.920 40.454 56.263 1.00329.41 O -ATOM 2827 CB ALA A 368 39.276 42.728 55.523 1.00335.24 C -ATOM 2828 N SER A 369 37.062 41.072 54.105 1.00345.02 N -ATOM 2829 CA SER A 369 35.657 40.781 53.853 1.00325.82 C -ATOM 2830 C SER A 369 35.448 40.263 52.434 1.00312.00 C -ATOM 2831 O SER A 369 35.761 39.104 52.142 1.00309.30 O -ATOM 2832 CB SER A 369 34.800 42.024 54.109 1.00312.56 C -ATOM 2833 OG SER A 369 34.765 42.877 52.980 1.00315.17 O -ATOM 2834 N THR A 370 34.938 41.122 51.547 1.00269.81 N -ATOM 2835 CA THR A 370 34.510 40.746 50.202 1.00260.92 C -ATOM 2836 C THR A 370 33.608 39.518 50.249 1.00261.39 C -ATOM 2837 O THR A 370 32.472 39.602 50.726 1.00254.11 O -ATOM 2838 CB THR A 370 35.706 40.508 49.272 1.00257.37 C -ATOM 2839 OG1 THR A 370 36.601 39.546 49.841 1.00264.55 O -ATOM 2840 CG2 THR A 370 36.446 41.800 49.027 1.00228.32 C -ATOM 2841 N GLU A 371 34.103 38.376 49.757 1.00268.29 N -ATOM 2842 CA GLU A 371 33.324 37.143 49.764 1.00265.44 C -ATOM 2843 C GLU A 371 33.401 36.429 51.112 1.00272.17 C -ATOM 2844 O GLU A 371 32.451 35.734 51.493 1.00272.30 O -ATOM 2845 CB GLU A 371 33.799 36.218 48.637 1.00264.65 C -ATOM 2846 CG GLU A 371 33.866 36.863 47.238 1.00257.68 C -ATOM 2847 CD GLU A 371 35.205 37.534 46.919 1.00260.63 C -ATOM 2848 OE1 GLU A 371 36.079 37.614 47.809 1.00267.49 O -ATOM 2849 OE2 GLU A 371 35.382 37.984 45.765 1.00256.13 O -ATOM 2850 N VAL A 372 34.511 36.586 51.843 1.00258.64 N -ATOM 2851 CA VAL A 372 34.614 35.991 53.176 1.00250.21 C -ATOM 2852 C VAL A 372 33.546 36.571 54.093 1.00243.35 C -ATOM 2853 O VAL A 372 33.010 35.879 54.971 1.00230.45 O -ATOM 2854 CB VAL A 372 36.025 36.195 53.759 1.00246.85 C -ATOM 2855 CG1 VAL A 372 36.153 35.479 55.110 1.00227.21 C -ATOM 2856 CG2 VAL A 372 37.082 35.699 52.794 1.00249.81 C -ATOM 2857 N LEU A 373 33.220 37.849 53.895 1.00239.75 N -ATOM 2858 CA LEU A 373 32.123 38.492 54.609 1.00236.24 C -ATOM 2859 C LEU A 373 30.836 37.689 54.467 1.00224.72 C -ATOM 2860 O LEU A 373 30.238 37.264 55.462 1.00215.91 O -ATOM 2861 CB LEU A 373 31.943 39.918 54.078 1.00240.24 C -ATOM 2862 CG LEU A 373 30.622 40.647 54.329 1.00228.26 C -ATOM 2863 CD1 LEU A 373 30.526 41.131 55.768 1.00225.86 C -ATOM 2864 CD2 LEU A 373 30.463 41.801 53.347 1.00211.59 C -ATOM 2865 N ARG A 374 30.409 37.454 53.222 1.00226.38 N -ATOM 2866 CA ARG A 374 29.159 36.739 52.979 1.00219.02 C -ATOM 2867 C ARG A 374 29.241 35.290 53.443 1.00218.83 C -ATOM 2868 O ARG A 374 28.257 34.746 53.962 1.00210.61 O -ATOM 2869 CB ARG A 374 28.801 36.800 51.496 1.00216.21 C -ATOM 2870 CG ARG A 374 27.365 36.409 51.184 1.00201.99 C -ATOM 2871 CD ARG A 374 27.109 36.479 49.690 1.00201.47 C -ATOM 2872 NE ARG A 374 25.747 36.887 49.373 1.00199.00 N -ATOM 2873 CZ ARG A 374 25.336 37.231 48.161 1.00200.37 C -ATOM 2874 NH1 ARG A 374 26.161 37.229 47.126 1.00204.63 N -ATOM 2875 NH2 ARG A 374 24.068 37.589 47.982 1.00196.43 N -ATOM 2876 N THR A 375 30.398 34.643 53.255 1.00232.79 N -ATOM 2877 CA THR A 375 30.541 33.264 53.717 1.00229.11 C -ATOM 2878 C THR A 375 30.297 33.174 55.216 1.00232.44 C -ATOM 2879 O THR A 375 29.425 32.425 55.669 1.00229.94 O -ATOM 2880 CB THR A 375 31.922 32.703 53.365 1.00240.29 C -ATOM 2881 OG1 THR A 375 32.940 33.495 53.990 1.00240.40 O -ATOM 2882 CG2 THR A 375 32.133 32.675 51.853 1.00241.43 C -ATOM 2883 N GLU A 376 31.037 33.964 56.002 1.00212.31 N -ATOM 2884 CA GLU A 376 30.862 33.939 57.451 1.00197.45 C -ATOM 2885 C GLU A 376 29.451 34.353 57.853 1.00196.08 C -ATOM 2886 O GLU A 376 28.888 33.805 58.810 1.00190.56 O -ATOM 2887 CB GLU A 376 31.886 34.849 58.126 1.00190.86 C -ATOM 2888 CG GLU A 376 31.843 34.794 59.649 1.00173.27 C -ATOM 2889 CD GLU A 376 32.418 36.037 60.302 1.00165.42 C -ATOM 2890 OE1 GLU A 376 31.900 37.143 60.037 1.00160.70 O -ATOM 2891 OE2 GLU A 376 33.389 35.907 61.079 1.00160.57 O -ATOM 2892 N ALA A 377 28.859 35.320 57.143 1.00197.16 N -ATOM 2893 CA ALA A 377 27.518 35.766 57.510 1.00190.16 C -ATOM 2894 C ALA A 377 26.494 34.654 57.315 1.00188.31 C -ATOM 2895 O ALA A 377 25.585 34.487 58.136 1.00181.76 O -ATOM 2896 CB ALA A 377 27.134 37.008 56.704 1.00183.28 C -ATOM 2897 N GLU A 378 26.637 33.869 56.245 1.00188.06 N -ATOM 2898 CA GLU A 378 25.724 32.770 55.957 1.00183.46 C -ATOM 2899 C GLU A 378 26.141 31.455 56.615 1.00184.92 C -ATOM 2900 O GLU A 378 25.666 30.393 56.199 1.00181.90 O -ATOM 2901 CB GLU A 378 25.594 32.577 54.442 1.00179.52 C -ATOM 2902 CG GLU A 378 24.433 33.335 53.811 1.00170.75 C -ATOM 2903 CD GLU A 378 23.086 32.717 54.142 1.00158.96 C -ATOM 2904 OE1 GLU A 378 23.026 31.483 54.329 1.00155.34 O -ATOM 2905 OE2 GLU A 378 22.087 33.464 54.217 1.00157.73 O -ATOM 2906 N GLN A 379 27.002 31.502 57.634 1.00190.66 N -ATOM 2907 CA GLN A 379 27.533 30.292 58.266 1.00186.18 C -ATOM 2908 C GLN A 379 26.583 29.832 59.366 1.00182.41 C -ATOM 2909 O GLN A 379 26.702 30.219 60.529 1.00178.24 O -ATOM 2910 CB GLN A 379 28.940 30.529 58.802 1.00181.42 C -ATOM 2911 CG GLN A 379 30.035 30.336 57.768 1.00183.20 C -ATOM 2912 CD GLN A 379 29.662 29.315 56.708 1.00190.32 C -ATOM 2913 OE1 GLN A 379 29.144 29.662 55.644 1.00196.53 O -ATOM 2914 NE2 GLN A 379 29.922 28.049 56.994 1.00187.10 N -ATOM 2915 N CYS A 380 25.620 28.996 58.979 1.00207.09 N -ATOM 2916 CA CYS A 380 24.732 28.300 59.902 1.00200.80 C -ATOM 2917 C CYS A 380 24.555 26.880 59.365 1.00193.63 C -ATOM 2918 O CYS A 380 23.451 26.384 59.146 1.00193.73 O -ATOM 2919 CB CYS A 380 23.397 29.025 60.064 1.00199.10 C -ATOM 2920 SG CYS A 380 22.547 29.428 58.524 1.00194.90 S -ATOM 2921 N LYS A 381 25.680 26.214 59.142 1.00184.67 N -ATOM 2922 CA LYS A 381 25.725 24.972 58.392 1.00183.33 C -ATOM 2923 C LYS A 381 26.181 23.823 59.290 1.00175.68 C -ATOM 2924 O LYS A 381 26.348 23.971 60.506 1.00175.41 O -ATOM 2925 CB LYS A 381 26.630 25.134 57.168 1.00181.01 C -ATOM 2926 CG LYS A 381 26.085 26.073 56.101 1.00186.91 C -ATOM 2927 CD LYS A 381 24.996 25.419 55.250 1.00190.38 C -ATOM 2928 CE LYS A 381 23.590 25.772 55.728 1.00185.62 C -ATOM 2929 NZ LYS A 381 22.872 24.578 56.251 1.00180.34 N -ATOM 2930 N ASN A 382 26.386 22.665 58.665 1.00177.18 N -ATOM 2931 CA ASN A 382 26.726 21.437 59.365 1.00170.37 C -ATOM 2932 C ASN A 382 27.797 20.691 58.586 1.00173.05 C -ATOM 2933 O ASN A 382 28.159 21.066 57.468 1.00176.06 O -ATOM 2934 CB ASN A 382 25.497 20.538 59.548 1.00167.23 C -ATOM 2935 CG ASN A 382 25.178 20.274 61.006 1.00176.77 C -ATOM 2936 OD1 ASN A 382 24.481 21.057 61.649 1.00179.70 O -ATOM 2937 ND2 ASN A 382 25.677 19.161 61.534 1.00177.82 N -ATOM 2938 N LEU A 383 28.284 19.616 59.195 1.00168.82 N -ATOM 2939 CA LEU A 383 29.332 18.735 58.645 1.00170.66 C -ATOM 2940 C LEU A 383 30.574 19.597 58.391 1.00174.04 C -ATOM 2941 O LEU A 383 30.900 20.465 59.215 1.00171.78 O -ATOM 2942 CB LEU A 383 28.803 17.982 57.435 1.00166.99 C -ATOM 2943 CG LEU A 383 29.578 16.727 57.014 1.00160.24 C -ATOM 2944 CD1 LEU A 383 29.721 15.756 58.181 1.00153.18 C -ATOM 2945 CD2 LEU A 383 28.920 16.049 55.818 1.00142.81 C -ATOM 2946 N GLU A 384 31.282 19.392 57.277 1.00183.50 N -ATOM 2947 CA GLU A 384 32.513 20.112 56.976 1.00185.94 C -ATOM 2948 C GLU A 384 32.276 21.370 56.151 1.00184.62 C -ATOM 2949 O GLU A 384 33.156 21.770 55.378 1.00180.86 O -ATOM 2950 CB GLU A 384 33.496 19.191 56.252 1.00183.11 C -ATOM 2951 CG GLU A 384 33.912 17.967 57.051 1.00190.99 C -ATOM 2952 CD GLU A 384 34.876 17.077 56.287 1.00194.26 C -ATOM 2953 OE1 GLU A 384 35.089 17.327 55.082 1.00182.32 O -ATOM 2954 OE2 GLU A 384 35.421 16.129 56.890 1.00207.37 O -ATOM 2955 N LEU A 385 31.107 21.998 56.281 1.00191.89 N -ATOM 2956 CA LEU A 385 30.835 23.229 55.550 1.00193.00 C -ATOM 2957 C LEU A 385 31.306 24.456 56.317 1.00201.46 C -ATOM 2958 O LEU A 385 31.857 25.389 55.721 1.00208.21 O -ATOM 2959 CB LEU A 385 29.338 23.345 55.248 1.00189.16 C -ATOM 2960 CG LEU A 385 28.724 22.280 54.342 1.00183.49 C -ATOM 2961 CD1 LEU A 385 27.219 22.459 54.268 1.00190.45 C -ATOM 2962 CD2 LEU A 385 29.339 22.335 52.954 1.00173.57 C -ATOM 2963 N LYS A 386 31.120 24.454 57.639 1.00191.40 N -ATOM 2964 CA LYS A 386 31.370 25.651 58.431 1.00182.94 C -ATOM 2965 C LYS A 386 32.851 26.010 58.484 1.00188.21 C -ATOM 2966 O LYS A 386 33.191 27.185 58.660 1.00186.38 O -ATOM 2967 CB LYS A 386 30.808 25.462 59.840 1.00168.61 C -ATOM 2968 CG LYS A 386 30.440 26.753 60.556 1.00165.44 C -ATOM 2969 CD LYS A 386 28.973 26.749 60.963 1.00171.69 C -ATOM 2970 CE LYS A 386 28.700 27.766 62.059 1.00166.71 C -ATOM 2971 NZ LYS A 386 29.124 29.143 61.689 1.00159.35 N -ATOM 2972 N ASP A 387 33.743 25.030 58.327 1.00189.26 N -ATOM 2973 CA ASP A 387 35.176 25.305 58.380 1.00189.80 C -ATOM 2974 C ASP A 387 35.756 25.667 57.015 1.00192.78 C -ATOM 2975 O ASP A 387 36.563 26.597 56.914 1.00195.42 O -ATOM 2976 CB ASP A 387 35.925 24.103 58.970 1.00180.65 C -ATOM 2977 CG ASP A 387 35.710 22.828 58.175 1.00180.24 C -ATOM 2978 OD1 ASP A 387 34.929 22.856 57.203 1.00191.55 O -ATOM 2979 OD2 ASP A 387 36.323 21.797 58.520 1.00176.20 O -ATOM 2980 N LEU A 388 35.359 24.954 55.960 1.00202.72 N -ATOM 2981 CA LEU A 388 35.890 25.203 54.626 1.00196.49 C -ATOM 2982 C LEU A 388 35.192 26.345 53.900 1.00212.66 C -ATOM 2983 O LEU A 388 35.706 26.801 52.873 1.00212.27 O -ATOM 2984 CB LEU A 388 35.794 23.934 53.774 1.00180.69 C -ATOM 2985 CG LEU A 388 36.507 22.682 54.281 1.00170.98 C -ATOM 2986 CD1 LEU A 388 35.961 21.467 53.566 1.00166.18 C -ATOM 2987 CD2 LEU A 388 38.005 22.787 54.072 1.00166.51 C -ATOM 2988 N LEU A 389 34.043 26.823 54.397 1.00234.83 N -ATOM 2989 CA LEU A 389 33.319 27.867 53.672 1.00239.98 C -ATOM 2990 C LEU A 389 34.005 29.226 53.769 1.00249.29 C -ATOM 2991 O LEU A 389 34.193 29.873 52.723 1.00250.78 O -ATOM 2992 CB LEU A 389 31.859 27.920 54.143 1.00243.07 C -ATOM 2993 CG LEU A 389 30.875 27.193 53.220 1.00232.81 C -ATOM 2994 CD1 LEU A 389 29.521 26.947 53.883 1.00226.09 C -ATOM 2995 CD2 LEU A 389 30.703 27.985 51.936 1.00227.49 C -ATOM 2996 N PRO A 390 34.402 29.723 54.949 1.00229.00 N -ATOM 2997 CA PRO A 390 35.198 30.962 54.962 1.00233.23 C -ATOM 2998 C PRO A 390 36.599 30.770 54.409 1.00235.36 C -ATOM 2999 O PRO A 390 37.205 31.740 53.934 1.00236.46 O -ATOM 3000 CB PRO A 390 35.225 31.355 56.447 1.00226.08 C -ATOM 3001 CG PRO A 390 34.102 30.588 57.076 1.00214.84 C -ATOM 3002 CD PRO A 390 34.043 29.304 56.317 1.00214.12 C -ATOM 3003 N TYR A 391 37.127 29.544 54.454 1.00245.76 N -ATOM 3004 CA TYR A 391 38.451 29.271 53.904 1.00244.43 C -ATOM 3005 C TYR A 391 38.460 29.374 52.383 1.00235.92 C -ATOM 3006 O TYR A 391 39.501 29.682 51.791 1.00235.78 O -ATOM 3007 CB TYR A 391 38.917 27.882 54.348 1.00242.77 C -ATOM 3008 CG TYR A 391 40.380 27.588 54.090 1.00246.68 C -ATOM 3009 CD1 TYR A 391 40.798 27.039 52.885 1.00241.94 C -ATOM 3010 CD2 TYR A 391 41.341 27.843 55.060 1.00253.94 C -ATOM 3011 CE1 TYR A 391 42.133 26.766 52.649 1.00247.05 C -ATOM 3012 CE2 TYR A 391 42.679 27.570 54.832 1.00259.37 C -ATOM 3013 CZ TYR A 391 43.069 27.032 53.624 1.00256.54 C -ATOM 3014 OH TYR A 391 44.398 26.758 53.387 1.00259.86 O -ATOM 3015 N GLY A 392 37.323 29.125 51.738 1.00227.96 N -ATOM 3016 CA GLY A 392 37.205 29.188 50.294 1.00216.46 C -ATOM 3017 C GLY A 392 36.782 27.890 49.642 1.00191.48 C -ATOM 3018 O GLY A 392 36.334 27.908 48.486 1.00176.61 O -ATOM 3019 N PHE A 393 36.901 26.764 50.343 1.00188.15 N -ATOM 3020 CA PHE A 393 36.592 25.463 49.769 1.00175.30 C -ATOM 3021 C PHE A 393 35.093 25.186 49.866 1.00174.95 C -ATOM 3022 O PHE A 393 34.306 26.018 50.327 1.00181.48 O -ATOM 3023 CB PHE A 393 37.392 24.364 50.468 1.00172.83 C -ATOM 3024 CG PHE A 393 38.879 24.506 50.327 1.00170.41 C -ATOM 3025 CD1 PHE A 393 39.424 25.353 49.378 1.00178.96 C -ATOM 3026 CD2 PHE A 393 39.733 23.784 51.142 1.00174.28 C -ATOM 3027 CE1 PHE A 393 40.788 25.485 49.247 1.00186.41 C -ATOM 3028 CE2 PHE A 393 41.099 23.910 51.016 1.00184.35 C -ATOM 3029 CZ PHE A 393 41.627 24.763 50.067 1.00191.85 C -ATOM 3030 N ALA A 394 34.696 23.994 49.427 1.00161.20 N -ATOM 3031 CA ALA A 394 33.319 23.527 49.507 1.00151.08 C -ATOM 3032 C ALA A 394 33.290 22.052 49.134 1.00147.38 C -ATOM 3033 O ALA A 394 34.225 21.532 48.518 1.00141.46 O -ATOM 3034 CB ALA A 394 32.386 24.328 48.592 1.00152.87 C -ATOM 3035 N ILE A 395 32.206 21.383 49.529 1.00147.48 N -ATOM 3036 CA ILE A 395 31.935 20.006 49.138 1.00140.52 C -ATOM 3037 C ILE A 395 30.479 19.918 48.698 1.00138.19 C -ATOM 3038 O ILE A 395 29.655 20.777 49.021 1.00132.79 O -ATOM 3039 CB ILE A 395 32.227 18.995 50.270 1.00135.80 C -ATOM 3040 CG1 ILE A 395 31.417 19.337 51.522 1.00135.52 C -ATOM 3041 CG2 ILE A 395 33.715 18.963 50.592 1.00139.68 C -ATOM 3042 CD1 ILE A 395 31.523 18.296 52.615 1.00143.90 C -ATOM 3043 N HIS A 396 30.170 18.865 47.944 1.00135.01 N -ATOM 3044 CA HIS A 396 28.827 18.703 47.391 1.00134.89 C -ATOM 3045 C HIS A 396 28.604 17.242 47.038 1.00133.35 C -ATOM 3046 O HIS A 396 29.289 16.705 46.162 1.00129.12 O -ATOM 3047 CB HIS A 396 28.641 19.591 46.159 1.00128.57 C -ATOM 3048 CG HIS A 396 27.232 19.643 45.658 1.00124.79 C -ATOM 3049 ND1 HIS A 396 26.600 18.552 45.100 1.00126.14 N -ATOM 3050 CD2 HIS A 396 26.333 20.655 45.626 1.00129.32 C -ATOM 3051 CE1 HIS A 396 25.371 18.890 44.750 1.00129.11 C -ATOM 3052 NE2 HIS A 396 25.185 20.161 45.058 1.00133.05 N -ATOM 3053 N HIS A 397 27.651 16.602 47.709 1.00135.03 N -ATOM 3054 CA HIS A 397 27.249 15.248 47.352 1.00141.55 C -ATOM 3055 C HIS A 397 25.816 15.028 47.829 1.00146.46 C -ATOM 3056 O HIS A 397 25.152 15.952 48.309 1.00142.57 O -ATOM 3057 CB HIS A 397 28.232 14.210 47.913 1.00139.16 C -ATOM 3058 CG HIS A 397 28.380 14.242 49.403 1.00134.00 C -ATOM 3059 ND1 HIS A 397 27.327 14.014 50.263 1.00138.88 N -ATOM 3060 CD2 HIS A 397 29.466 14.446 50.186 1.00129.75 C -ATOM 3061 CE1 HIS A 397 27.754 14.095 51.511 1.00138.95 C -ATOM 3062 NE2 HIS A 397 29.048 14.356 51.491 1.00134.41 N -ATOM 3063 N ALA A 398 25.338 13.790 47.692 1.00158.08 N -ATOM 3064 CA ALA A 398 23.928 13.505 47.925 1.00158.59 C -ATOM 3065 C ALA A 398 23.578 13.456 49.405 1.00162.33 C -ATOM 3066 O ALA A 398 22.417 13.683 49.768 1.00158.19 O -ATOM 3067 CB ALA A 398 23.540 12.188 47.245 1.00155.53 C -ATOM 3068 N GLY A 399 24.549 13.159 50.265 1.00150.50 N -ATOM 3069 CA GLY A 399 24.291 13.024 51.685 1.00147.60 C -ATOM 3070 C GLY A 399 24.161 14.342 52.423 1.00152.75 C -ATOM 3071 O GLY A 399 24.512 14.436 53.603 1.00155.18 O -ATOM 3072 N MET A 400 23.658 15.368 51.744 1.00154.98 N -ATOM 3073 CA MET A 400 23.467 16.683 52.335 1.00159.37 C -ATOM 3074 C MET A 400 22.019 17.125 52.177 1.00161.73 C -ATOM 3075 O MET A 400 21.271 16.602 51.347 1.00157.03 O -ATOM 3076 CB MET A 400 24.398 17.723 51.699 1.00157.15 C -ATOM 3077 CG MET A 400 25.872 17.444 51.910 1.00155.64 C -ATOM 3078 SD MET A 400 26.928 18.585 50.998 1.00151.54 S -ATOM 3079 CE MET A 400 28.409 17.597 50.856 1.00130.94 C -ATOM 3080 N THR A 401 21.632 18.104 52.990 1.00167.48 N -ATOM 3081 CA THR A 401 20.287 18.649 52.923 1.00170.06 C -ATOM 3082 C THR A 401 20.102 19.456 51.642 1.00173.02 C -ATOM 3083 O THR A 401 21.063 19.841 50.969 1.00172.22 O -ATOM 3084 CB THR A 401 20.005 19.538 54.133 1.00175.29 C -ATOM 3085 OG1 THR A 401 20.657 20.802 53.956 1.00180.96 O -ATOM 3086 CG2 THR A 401 20.528 18.884 55.403 1.00172.55 C -ATOM 3087 N ARG A 402 18.835 19.713 51.308 1.00170.72 N -ATOM 3088 CA ARG A 402 18.536 20.558 50.158 1.00169.60 C -ATOM 3089 C ARG A 402 19.037 21.978 50.383 1.00175.59 C -ATOM 3090 O ARG A 402 19.574 22.611 49.465 1.00178.42 O -ATOM 3091 CB ARG A 402 17.031 20.560 49.886 1.00165.91 C -ATOM 3092 CG ARG A 402 16.649 21.078 48.512 1.00160.55 C -ATOM 3093 CD ARG A 402 17.058 20.086 47.442 1.00157.93 C -ATOM 3094 NE ARG A 402 16.581 18.745 47.757 1.00163.00 N -ATOM 3095 CZ ARG A 402 16.726 17.690 46.968 1.00158.27 C -ATOM 3096 NH1 ARG A 402 17.330 17.783 45.795 1.00157.67 N -ATOM 3097 NH2 ARG A 402 16.252 16.513 47.364 1.00153.74 N -ATOM 3098 N VAL A 403 18.890 22.484 51.610 1.00179.99 N -ATOM 3099 CA VAL A 403 19.256 23.866 51.904 1.00183.32 C -ATOM 3100 C VAL A 403 20.757 24.073 51.740 1.00182.94 C -ATOM 3101 O VAL A 403 21.195 25.015 51.075 1.00180.32 O -ATOM 3102 CB VAL A 403 18.780 24.261 53.313 1.00184.80 C -ATOM 3103 CG1 VAL A 403 19.381 25.597 53.723 1.00182.91 C -ATOM 3104 CG2 VAL A 403 17.261 24.321 53.358 1.00182.62 C -ATOM 3105 N ASP A 404 21.569 23.192 52.330 1.00199.36 N -ATOM 3106 CA ASP A 404 23.015 23.399 52.275 1.00204.58 C -ATOM 3107 C ASP A 404 23.561 23.142 50.873 1.00197.72 C -ATOM 3108 O ASP A 404 24.481 23.837 50.423 1.00200.12 O -ATOM 3109 CB ASP A 404 23.719 22.520 53.312 1.00208.87 C -ATOM 3110 CG ASP A 404 23.894 21.086 52.853 1.00204.69 C -ATOM 3111 OD1 ASP A 404 24.853 20.810 52.101 1.00202.32 O -ATOM 3112 OD2 ASP A 404 23.078 20.231 53.254 1.00200.23 O -ATOM 3113 N ARG A 405 23.005 22.156 50.163 1.00183.08 N -ATOM 3114 CA ARG A 405 23.413 21.918 48.782 1.00171.18 C -ATOM 3115 C ARG A 405 23.110 23.130 47.910 1.00166.18 C -ATOM 3116 O ARG A 405 23.981 23.622 47.181 1.00164.41 O -ATOM 3117 CB ARG A 405 22.718 20.672 48.233 1.00161.19 C -ATOM 3118 CG ARG A 405 23.588 19.427 48.220 1.00150.79 C -ATOM 3119 CD ARG A 405 22.822 18.207 47.725 1.00149.78 C -ATOM 3120 NE ARG A 405 22.150 18.447 46.453 1.00146.46 N -ATOM 3121 CZ ARG A 405 20.833 18.490 46.295 1.00149.41 C -ATOM 3122 NH1 ARG A 405 20.008 18.291 47.310 1.00153.27 N -ATOM 3123 NH2 ARG A 405 20.332 18.732 45.086 1.00142.39 N -ATOM 3124 N THR A 406 21.873 23.631 47.982 1.00163.25 N -ATOM 3125 CA THR A 406 21.513 24.810 47.204 1.00162.94 C -ATOM 3126 C THR A 406 22.290 26.040 47.654 1.00168.83 C -ATOM 3127 O THR A 406 22.539 26.937 46.847 1.00171.59 O -ATOM 3128 CB THR A 406 20.008 25.065 47.295 1.00163.59 C -ATOM 3129 OG1 THR A 406 19.605 25.082 48.670 1.00176.91 O -ATOM 3130 CG2 THR A 406 19.239 23.979 46.555 1.00159.91 C -ATOM 3131 N LEU A 407 22.710 26.094 48.921 1.00175.90 N -ATOM 3132 CA LEU A 407 23.498 27.232 49.383 1.00172.80 C -ATOM 3133 C LEU A 407 24.908 27.196 48.809 1.00174.76 C -ATOM 3134 O LEU A 407 25.440 28.232 48.391 1.00178.08 O -ATOM 3135 CB LEU A 407 23.541 27.258 50.910 1.00163.19 C -ATOM 3136 CG LEU A 407 24.238 28.469 51.536 1.00158.47 C -ATOM 3137 CD1 LEU A 407 23.460 29.745 51.250 1.00154.02 C -ATOM 3138 CD2 LEU A 407 24.422 28.271 53.030 1.00162.14 C -ATOM 3139 N VAL A 408 25.536 26.017 48.797 1.00169.44 N -ATOM 3140 CA VAL A 408 26.834 25.880 48.140 1.00166.69 C -ATOM 3141 C VAL A 408 26.713 26.235 46.664 1.00167.29 C -ATOM 3142 O VAL A 408 27.551 26.960 46.111 1.00168.68 O -ATOM 3143 CB VAL A 408 27.395 24.459 48.339 1.00159.60 C -ATOM 3144 CG1 VAL A 408 28.687 24.280 47.554 1.00152.99 C -ATOM 3145 CG2 VAL A 408 27.629 24.182 49.814 1.00157.78 C -ATOM 3146 N GLU A 409 25.649 25.756 46.012 1.00167.50 N -ATOM 3147 CA GLU A 409 25.435 26.071 44.602 1.00169.28 C -ATOM 3148 C GLU A 409 25.256 27.572 44.384 1.00184.99 C -ATOM 3149 O GLU A 409 25.811 28.137 43.435 1.00195.37 O -ATOM 3150 CB GLU A 409 24.225 25.300 44.075 1.00164.06 C -ATOM 3151 CG GLU A 409 24.403 23.787 44.076 1.00154.25 C -ATOM 3152 CD GLU A 409 23.086 23.042 43.941 1.00148.18 C -ATOM 3153 OE1 GLU A 409 22.071 23.679 43.588 1.00145.83 O -ATOM 3154 OE2 GLU A 409 23.065 21.820 44.196 1.00143.38 O -ATOM 3155 N ASP A 410 24.488 28.234 45.254 1.00176.08 N -ATOM 3156 CA ASP A 410 24.271 29.672 45.123 1.00188.31 C -ATOM 3157 C ASP A 410 25.570 30.442 45.307 1.00194.72 C -ATOM 3158 O ASP A 410 25.957 31.246 44.450 1.00205.36 O -ATOM 3159 CB ASP A 410 23.229 30.144 46.141 1.00187.85 C -ATOM 3160 CG ASP A 410 21.808 29.828 45.719 1.00191.14 C -ATOM 3161 OD1 ASP A 410 21.485 29.993 44.522 1.00194.84 O -ATOM 3162 OD2 ASP A 410 21.011 29.418 46.589 1.00188.81 O -ATOM 3163 N LEU A 411 26.259 30.210 46.426 1.00191.49 N -ATOM 3164 CA LEU A 411 27.497 30.929 46.697 1.00189.49 C -ATOM 3165 C LEU A 411 28.575 30.611 45.673 1.00191.45 C -ATOM 3166 O LEU A 411 29.510 31.403 45.508 1.00197.05 O -ATOM 3167 CB LEU A 411 27.989 30.611 48.109 1.00178.88 C -ATOM 3168 CG LEU A 411 26.996 30.930 49.229 1.00176.60 C -ATOM 3169 CD1 LEU A 411 27.578 30.568 50.585 1.00171.98 C -ATOM 3170 CD2 LEU A 411 26.583 32.394 49.186 1.00186.50 C -ATOM 3171 N PHE A 412 28.469 29.477 44.977 1.00190.15 N -ATOM 3172 CA PHE A 412 29.364 29.234 43.854 1.00191.08 C -ATOM 3173 C PHE A 412 28.934 30.033 42.629 1.00208.83 C -ATOM 3174 O PHE A 412 29.782 30.556 41.897 1.00200.47 O -ATOM 3175 CB PHE A 412 29.415 27.743 43.537 1.00175.79 C -ATOM 3176 CG PHE A 412 30.593 27.351 42.705 1.00166.07 C -ATOM 3177 CD1 PHE A 412 30.543 27.441 41.326 1.00166.87 C -ATOM 3178 CD2 PHE A 412 31.757 26.909 43.303 1.00162.74 C -ATOM 3179 CE1 PHE A 412 31.630 27.090 40.558 1.00168.50 C -ATOM 3180 CE2 PHE A 412 32.846 26.558 42.542 1.00165.96 C -ATOM 3181 CZ PHE A 412 32.781 26.648 41.166 1.00167.47 C -ATOM 3182 N ALA A 413 27.623 30.134 42.391 1.00269.52 N -ATOM 3183 CA ALA A 413 27.121 31.004 41.333 1.00270.47 C -ATOM 3184 C ALA A 413 27.367 32.469 41.659 1.00279.61 C -ATOM 3185 O ALA A 413 27.593 33.277 40.751 1.00281.50 O -ATOM 3186 CB ALA A 413 25.632 30.752 41.102 1.00265.79 C -ATOM 3187 N ASP A 414 27.331 32.829 42.945 1.00244.10 N -ATOM 3188 CA ASP A 414 27.768 34.153 43.369 1.00246.02 C -ATOM 3189 C ASP A 414 29.265 34.350 43.186 1.00249.54 C -ATOM 3190 O ASP A 414 29.753 35.465 43.398 1.00256.19 O -ATOM 3191 CB ASP A 414 27.397 34.393 44.835 1.00250.46 C -ATOM 3192 CG ASP A 414 25.916 34.204 45.102 1.00249.27 C -ATOM 3193 OD1 ASP A 414 25.119 34.313 44.147 1.00249.26 O -ATOM 3194 OD2 ASP A 414 25.549 33.949 46.269 1.00249.71 O -ATOM 3195 N LYS A 415 29.993 33.294 42.811 1.00219.06 N -ATOM 3196 CA LYS A 415 31.439 33.342 42.591 1.00207.56 C -ATOM 3197 C LYS A 415 32.188 33.745 43.858 1.00201.76 C -ATOM 3198 O LYS A 415 33.296 34.284 43.796 1.00199.87 O -ATOM 3199 CB LYS A 415 31.793 34.272 41.427 1.00209.99 C -ATOM 3200 CG LYS A 415 31.056 33.939 40.136 1.00206.89 C -ATOM 3201 CD LYS A 415 31.268 35.009 39.078 1.00196.11 C -ATOM 3202 CE LYS A 415 30.900 36.385 39.610 1.00189.33 C -ATOM 3203 NZ LYS A 415 29.522 36.417 40.174 1.00199.68 N -ATOM 3204 N HIS A 416 31.583 33.483 45.017 1.00204.36 N -ATOM 3205 CA HIS A 416 32.207 33.720 46.312 1.00200.11 C -ATOM 3206 C HIS A 416 32.880 32.474 46.869 1.00187.12 C -ATOM 3207 O HIS A 416 33.968 32.569 47.446 1.00195.41 O -ATOM 3208 CB HIS A 416 31.169 34.244 47.309 1.00206.33 C -ATOM 3209 CG HIS A 416 30.626 35.596 46.958 1.00212.81 C -ATOM 3210 ND1 HIS A 416 31.013 36.283 45.827 1.00217.39 N -ATOM 3211 CD2 HIS A 416 29.732 36.391 47.591 1.00211.80 C -ATOM 3212 CE1 HIS A 416 30.381 37.441 45.778 1.00215.69 C -ATOM 3213 NE2 HIS A 416 29.596 37.531 46.836 1.00210.57 N -ATOM 3214 N ILE A 417 32.254 31.307 46.714 1.00179.93 N -ATOM 3215 CA ILE A 417 32.965 30.049 46.893 1.00172.26 C -ATOM 3216 C ILE A 417 33.943 29.874 45.739 1.00178.46 C -ATOM 3217 O ILE A 417 33.609 30.130 44.574 1.00177.71 O -ATOM 3218 CB ILE A 417 31.976 28.872 46.967 1.00167.49 C -ATOM 3219 CG1 ILE A 417 31.164 28.917 48.260 1.00169.01 C -ATOM 3220 CG2 ILE A 417 32.706 27.545 46.861 1.00166.16 C -ATOM 3221 CD1 ILE A 417 30.192 27.760 48.396 1.00170.46 C -ATOM 3222 N GLN A 418 35.165 29.449 46.055 1.00162.55 N -ATOM 3223 CA GLN A 418 36.190 29.303 45.028 1.00163.62 C -ATOM 3224 C GLN A 418 36.389 27.843 44.638 1.00157.13 C -ATOM 3225 O GLN A 418 36.091 27.456 43.505 1.00158.68 O -ATOM 3226 CB GLN A 418 37.509 29.922 45.496 1.00164.18 C -ATOM 3227 CG GLN A 418 37.455 31.436 45.603 1.00177.97 C -ATOM 3228 CD GLN A 418 36.913 32.084 44.342 1.00181.33 C -ATOM 3229 OE1 GLN A 418 37.558 32.063 43.293 1.00189.99 O -ATOM 3230 NE2 GLN A 418 35.720 32.660 44.438 1.00180.06 N -ATOM 3231 N VAL A 419 36.890 27.024 45.556 1.00168.26 N -ATOM 3232 CA VAL A 419 37.180 25.620 45.281 1.00160.43 C -ATOM 3233 C VAL A 419 35.997 24.777 45.733 1.00163.20 C -ATOM 3234 O VAL A 419 35.373 25.060 46.764 1.00158.68 O -ATOM 3235 CB VAL A 419 38.484 25.179 45.974 1.00150.27 C -ATOM 3236 CG1 VAL A 419 38.854 23.760 45.573 1.00138.62 C -ATOM 3237 CG2 VAL A 419 39.608 26.142 45.637 1.00140.86 C -ATOM 3238 N LEU A 420 35.678 23.744 44.954 1.00162.53 N -ATOM 3239 CA LEU A 420 34.584 22.835 45.280 1.00155.88 C -ATOM 3240 C LEU A 420 34.939 21.449 44.769 1.00148.16 C -ATOM 3241 O LEU A 420 35.238 21.282 43.584 1.00145.07 O -ATOM 3242 CB LEU A 420 33.260 23.319 44.672 1.00157.24 C -ATOM 3243 CG LEU A 420 32.066 22.355 44.616 1.00147.64 C -ATOM 3244 CD1 LEU A 420 31.640 21.892 45.999 1.00139.80 C -ATOM 3245 CD2 LEU A 420 30.892 22.998 43.892 1.00146.49 C -ATOM 3246 N VAL A 421 34.926 20.465 45.664 1.00148.89 N -ATOM 3247 CA VAL A 421 35.098 19.062 45.306 1.00142.94 C -ATOM 3248 C VAL A 421 33.749 18.375 45.459 1.00142.87 C -ATOM 3249 O VAL A 421 33.050 18.578 46.459 1.00142.07 O -ATOM 3250 CB VAL A 421 36.179 18.380 46.164 1.00145.83 C -ATOM 3251 CG1 VAL A 421 35.922 18.607 47.651 1.00148.70 C -ATOM 3252 CG2 VAL A 421 36.248 16.895 45.848 1.00137.70 C -ATOM 3253 N SER A 422 33.374 17.580 44.463 1.00140.09 N -ATOM 3254 CA SER A 422 32.059 16.961 44.456 1.00132.62 C -ATOM 3255 C SER A 422 32.145 15.627 43.724 1.00127.37 C -ATOM 3256 O SER A 422 33.232 15.153 43.381 1.00124.55 O -ATOM 3257 CB SER A 422 31.027 17.899 43.820 1.00128.71 C -ATOM 3258 OG SER A 422 29.718 17.380 43.970 1.00137.70 O -ATOM 3259 N THR A 423 30.988 15.023 43.492 1.00131.18 N -ATOM 3260 CA THR A 423 30.864 13.757 42.795 1.00129.73 C -ATOM 3261 C THR A 423 30.133 13.981 41.468 1.00120.40 C -ATOM 3262 O THR A 423 29.881 15.120 41.058 1.00116.29 O -ATOM 3263 CB THR A 423 30.159 12.738 43.698 1.00122.73 C -ATOM 3264 OG1 THR A 423 29.894 11.537 42.964 1.00130.16 O -ATOM 3265 CG2 THR A 423 28.856 13.311 44.241 1.00117.31 C -ATOM 3266 N ALA A 424 29.794 12.882 40.789 1.00117.94 N -ATOM 3267 CA ALA A 424 29.160 12.992 39.477 1.00116.22 C -ATOM 3268 C ALA A 424 27.742 13.541 39.573 1.00118.26 C -ATOM 3269 O ALA A 424 27.237 14.127 38.605 1.00122.12 O -ATOM 3270 CB ALA A 424 29.155 11.630 38.784 1.00112.27 C -ATOM 3271 N THR A 425 27.088 13.360 40.725 1.00118.50 N -ATOM 3272 CA THR A 425 25.710 13.814 40.883 1.00114.72 C -ATOM 3273 C THR A 425 25.590 15.315 40.646 1.00118.44 C -ATOM 3274 O THR A 425 24.605 15.780 40.061 1.00119.81 O -ATOM 3275 CB THR A 425 25.196 13.443 42.274 1.00117.66 C -ATOM 3276 OG1 THR A 425 25.909 14.192 43.269 1.00124.93 O -ATOM 3277 CG2 THR A 425 25.399 11.959 42.530 1.00116.73 C -ATOM 3278 N LEU A 426 26.586 16.088 41.085 1.00122.47 N -ATOM 3279 CA LEU A 426 26.574 17.523 40.824 1.00121.69 C -ATOM 3280 C LEU A 426 26.722 17.812 39.335 1.00131.65 C -ATOM 3281 O LEU A 426 26.095 18.740 38.812 1.00139.55 O -ATOM 3282 CB LEU A 426 27.684 18.212 41.617 1.00118.15 C -ATOM 3283 CG LEU A 426 27.785 19.726 41.425 1.00118.58 C -ATOM 3284 CD1 LEU A 426 26.496 20.397 41.852 1.00129.73 C -ATOM 3285 CD2 LEU A 426 28.965 20.300 42.188 1.00119.91 C -ATOM 3286 N ALA A 427 27.543 17.027 38.635 1.00119.48 N -ATOM 3287 CA ALA A 427 27.712 17.230 37.202 1.00120.36 C -ATOM 3288 C ALA A 427 26.465 16.847 36.415 1.00124.76 C -ATOM 3289 O ALA A 427 26.276 17.338 35.296 1.00122.50 O -ATOM 3290 CB ALA A 427 28.916 16.434 36.696 1.00115.99 C -ATOM 3291 N TRP A 428 25.611 15.983 36.971 1.00132.86 N -ATOM 3292 CA TRP A 428 24.418 15.554 36.245 1.00123.60 C -ATOM 3293 C TRP A 428 23.181 16.388 36.582 1.00119.23 C -ATOM 3294 O TRP A 428 22.391 16.713 35.684 1.00117.55 O -ATOM 3295 CB TRP A 428 24.121 14.081 36.528 1.00118.09 C -ATOM 3296 CG TRP A 428 25.022 13.139 35.805 1.00115.26 C -ATOM 3297 CD1 TRP A 428 25.889 12.248 36.363 1.00117.18 C -ATOM 3298 CD2 TRP A 428 25.146 12.988 34.389 1.00112.89 C -ATOM 3299 NE1 TRP A 428 26.544 11.549 35.383 1.00115.14 N -ATOM 3300 CE2 TRP A 428 26.106 11.986 34.160 1.00112.76 C -ATOM 3301 CE3 TRP A 428 24.537 13.604 33.291 1.00117.42 C -ATOM 3302 CZ2 TRP A 428 26.475 11.585 32.878 1.00111.74 C -ATOM 3303 CZ3 TRP A 428 24.903 13.205 32.018 1.00116.26 C -ATOM 3304 CH2 TRP A 428 25.864 12.204 31.823 1.00114.60 C -ATOM 3305 N GLY A 429 23.000 16.755 37.852 1.00121.82 N -ATOM 3306 CA GLY A 429 21.770 17.378 38.293 1.00127.86 C -ATOM 3307 C GLY A 429 21.781 18.864 38.578 1.00140.16 C -ATOM 3308 O GLY A 429 20.755 19.394 39.022 1.00142.40 O -ATOM 3309 N VAL A 430 22.888 19.566 38.354 1.00155.51 N -ATOM 3310 CA VAL A 430 22.962 21.004 38.627 1.00165.94 C -ATOM 3311 C VAL A 430 23.771 21.684 37.527 1.00169.59 C -ATOM 3312 O VAL A 430 24.849 21.208 37.154 1.00165.72 O -ATOM 3313 CB VAL A 430 23.589 21.311 40.006 1.00166.85 C -ATOM 3314 CG1 VAL A 430 23.883 22.792 40.166 1.00167.30 C -ATOM 3315 CG2 VAL A 430 22.669 20.828 41.133 1.00170.83 C -ATOM 3316 N ASN A 431 23.251 22.795 37.003 1.00163.79 N -ATOM 3317 CA ASN A 431 23.972 23.584 36.004 1.00162.99 C -ATOM 3318 C ASN A 431 24.974 24.459 36.744 1.00162.28 C -ATOM 3319 O ASN A 431 24.695 25.605 37.098 1.00172.43 O -ATOM 3320 CB ASN A 431 23.006 24.411 35.163 1.00170.81 C -ATOM 3321 CG ASN A 431 23.677 25.056 33.960 1.00169.41 C -ATOM 3322 OD1 ASN A 431 24.769 24.655 33.552 1.00160.01 O -ATOM 3323 ND2 ASN A 431 23.023 26.059 33.384 1.00174.91 N -ATOM 3324 N LEU A 432 26.160 23.905 36.991 1.00151.91 N -ATOM 3325 CA LEU A 432 27.187 24.581 37.783 1.00150.45 C -ATOM 3326 C LEU A 432 28.532 24.394 37.099 1.00147.52 C -ATOM 3327 O LEU A 432 29.219 23.385 37.310 1.00145.26 O -ATOM 3328 CB LEU A 432 27.222 24.048 39.217 1.00150.35 C -ATOM 3329 CG LEU A 432 27.943 24.870 40.291 1.00142.84 C -ATOM 3330 CD1 LEU A 432 27.101 26.060 40.735 1.00153.03 C -ATOM 3331 CD2 LEU A 432 28.301 23.991 41.476 1.00139.12 C -ATOM 3332 N PRO A 433 28.944 25.353 36.272 1.00146.30 N -ATOM 3333 CA PRO A 433 30.213 25.214 35.549 1.00143.80 C -ATOM 3334 C PRO A 433 31.381 25.820 36.306 1.00153.46 C -ATOM 3335 O PRO A 433 31.193 26.449 37.352 1.00149.23 O -ATOM 3336 CB PRO A 433 29.951 25.967 34.235 1.00142.13 C -ATOM 3337 CG PRO A 433 28.606 26.692 34.433 1.00151.74 C -ATOM 3338 CD PRO A 433 28.226 26.570 35.870 1.00149.52 C -ATOM 3339 N ALA A 434 32.592 25.640 35.783 1.00168.48 N -ATOM 3340 CA ALA A 434 33.785 26.181 36.413 1.00170.20 C -ATOM 3341 C ALA A 434 34.850 26.393 35.350 1.00168.27 C -ATOM 3342 O ALA A 434 34.789 25.820 34.260 1.00164.16 O -ATOM 3343 CB ALA A 434 34.310 25.259 37.518 1.00171.12 C -ATOM 3344 N HIS A 435 35.837 27.226 35.686 1.00165.80 N -ATOM 3345 CA HIS A 435 36.915 27.511 34.746 1.00166.47 C -ATOM 3346 C HIS A 435 37.798 26.288 34.535 1.00152.75 C -ATOM 3347 O HIS A 435 38.199 25.990 33.404 1.00149.26 O -ATOM 3348 CB HIS A 435 37.746 28.693 35.245 1.00181.11 C -ATOM 3349 CG HIS A 435 38.498 29.403 34.163 1.00185.66 C -ATOM 3350 ND1 HIS A 435 38.038 30.563 33.577 1.00189.79 N -ATOM 3351 CD2 HIS A 435 39.674 29.116 33.556 1.00184.74 C -ATOM 3352 CE1 HIS A 435 38.899 30.961 32.658 1.00188.10 C -ATOM 3353 NE2 HIS A 435 39.901 30.101 32.626 1.00185.89 N -ATOM 3354 N THR A 436 38.107 25.566 35.608 1.00157.93 N -ATOM 3355 CA THR A 436 38.961 24.389 35.554 1.00149.49 C -ATOM 3356 C THR A 436 38.256 23.226 36.234 1.00151.04 C -ATOM 3357 O THR A 436 37.534 23.418 37.217 1.00153.15 O -ATOM 3358 CB THR A 436 40.314 24.658 36.231 1.00153.30 C -ATOM 3359 OG1 THR A 436 40.889 25.855 35.693 1.00162.93 O -ATOM 3360 CG2 THR A 436 41.276 23.500 36.010 1.00140.68 C -ATOM 3361 N VAL A 437 38.455 22.021 35.702 1.00139.33 N -ATOM 3362 CA VAL A 437 37.891 20.801 36.267 1.00137.83 C -ATOM 3363 C VAL A 437 38.996 19.759 36.366 1.00138.83 C -ATOM 3364 O VAL A 437 39.710 19.510 35.387 1.00135.15 O -ATOM 3365 CB VAL A 437 36.712 20.268 35.430 1.00129.60 C -ATOM 3366 CG1 VAL A 437 36.399 18.826 35.803 1.00120.81 C -ATOM 3367 CG2 VAL A 437 35.484 21.143 35.633 1.00124.41 C -ATOM 3368 N ILE A 438 39.139 19.157 37.545 1.00134.43 N -ATOM 3369 CA ILE A 438 40.161 18.149 37.809 1.00133.10 C -ATOM 3370 C ILE A 438 39.466 16.842 38.154 1.00130.72 C -ATOM 3371 O ILE A 438 38.760 16.757 39.167 1.00126.43 O -ATOM 3372 CB ILE A 438 41.109 18.570 38.942 1.00140.16 C -ATOM 3373 CG1 ILE A 438 41.832 19.868 38.585 1.00137.94 C -ATOM 3374 CG2 ILE A 438 42.112 17.458 39.232 1.00139.49 C -ATOM 3375 CD1 ILE A 438 42.881 20.269 39.594 1.00136.27 C -ATOM 3376 N ILE A 439 39.669 15.825 37.320 1.00139.19 N -ATOM 3377 CA ILE A 439 39.133 14.493 37.571 1.00140.48 C -ATOM 3378 C ILE A 439 40.152 13.763 38.438 1.00139.96 C -ATOM 3379 O ILE A 439 41.196 13.318 37.959 1.00134.16 O -ATOM 3380 CB ILE A 439 38.837 13.736 36.276 1.00136.41 C -ATOM 3381 CG1 ILE A 439 37.628 14.355 35.574 1.00127.95 C -ATOM 3382 CG2 ILE A 439 38.587 12.256 36.563 1.00132.17 C -ATOM 3383 CD1 ILE A 439 37.099 13.522 34.437 1.00124.51 C -ATOM 3384 N LYS A 440 39.846 13.648 39.725 1.00178.58 N -ATOM 3385 CA LYS A 440 40.742 13.019 40.691 1.00183.75 C -ATOM 3386 C LYS A 440 40.510 11.511 40.660 1.00183.74 C -ATOM 3387 O LYS A 440 39.571 11.001 41.275 1.00187.66 O -ATOM 3388 CB LYS A 440 40.508 13.600 42.080 1.00185.75 C -ATOM 3389 CG LYS A 440 41.698 14.337 42.669 1.00192.90 C -ATOM 3390 CD LYS A 440 41.457 14.622 44.145 1.00195.58 C -ATOM 3391 CE LYS A 440 42.718 14.441 44.941 1.00203.91 C -ATOM 3392 NZ LYS A 440 43.833 15.304 44.459 1.00221.17 N -ATOM 3393 N GLY A 441 41.371 10.793 39.943 1.00154.45 N -ATOM 3394 CA GLY A 441 41.229 9.355 39.828 1.00145.92 C -ATOM 3395 C GLY A 441 40.062 8.968 38.944 1.00152.12 C -ATOM 3396 O GLY A 441 39.154 9.775 38.721 1.00153.37 O -ATOM 3397 N THR A 442 40.070 7.738 38.425 1.00133.53 N -ATOM 3398 CA THR A 442 39.001 7.281 37.542 1.00129.67 C -ATOM 3399 C THR A 442 38.502 5.887 37.906 1.00126.53 C -ATOM 3400 O THR A 442 37.800 5.261 37.105 1.00121.58 O -ATOM 3401 CB THR A 442 39.450 7.299 36.079 1.00123.97 C -ATOM 3402 OG1 THR A 442 40.635 6.507 35.930 1.00124.23 O -ATOM 3403 CG2 THR A 442 39.714 8.725 35.605 1.00126.73 C -ATOM 3404 N GLN A 443 38.844 5.387 39.089 1.00132.73 N -ATOM 3405 CA GLN A 443 38.381 4.088 39.558 1.00124.01 C -ATOM 3406 C GLN A 443 37.174 4.278 40.468 1.00125.31 C -ATOM 3407 O GLN A 443 37.240 5.034 41.443 1.00129.31 O -ATOM 3408 CB GLN A 443 39.497 3.349 40.300 1.00118.24 C -ATOM 3409 CG GLN A 443 40.491 2.646 39.389 1.00120.36 C -ATOM 3410 CD GLN A 443 40.076 1.223 39.059 1.00110.14 C -ATOM 3411 OE1 GLN A 443 39.902 0.394 39.952 1.00101.28 O -ATOM 3412 NE2 GLN A 443 39.915 0.935 37.772 1.00114.54 N -ATOM 3413 N VAL A 444 36.074 3.598 40.144 1.00117.00 N -ATOM 3414 CA VAL A 444 34.850 3.664 40.931 1.00110.44 C -ATOM 3415 C VAL A 444 34.483 2.241 41.346 1.00109.13 C -ATOM 3416 O VAL A 444 35.072 1.270 40.875 1.00105.35 O -ATOM 3417 CB VAL A 444 33.699 4.341 40.157 1.00109.06 C -ATOM 3418 CG1 VAL A 444 33.034 3.354 39.208 1.00100.46 C -ATOM 3419 CG2 VAL A 444 32.693 4.971 41.116 1.00122.70 C -ATOM 3420 N TYR A 445 33.520 2.123 42.259 1.00107.74 N -ATOM 3421 CA TYR A 445 33.074 0.825 42.754 1.00 99.37 C -ATOM 3422 C TYR A 445 31.711 0.486 42.166 1.00 99.47 C -ATOM 3423 O TYR A 445 30.796 1.319 42.178 1.00 93.43 O -ATOM 3424 CB TYR A 445 33.008 0.796 44.284 1.00 94.88 C -ATOM 3425 CG TYR A 445 32.439 -0.500 44.826 1.00 98.51 C -ATOM 3426 CD1 TYR A 445 33.007 -1.725 44.487 1.00 94.78 C -ATOM 3427 CD2 TYR A 445 31.331 -0.502 45.669 1.00 98.57 C -ATOM 3428 CE1 TYR A 445 32.488 -2.915 44.970 1.00 95.87 C -ATOM 3429 CE2 TYR A 445 30.806 -1.689 46.159 1.00 94.68 C -ATOM 3430 CZ TYR A 445 31.388 -2.891 45.807 1.00 98.97 C -ATOM 3431 OH TYR A 445 30.873 -4.074 46.290 1.00101.47 O -ATOM 3432 N SER A 446 31.579 -0.736 41.664 1.00101.27 N -ATOM 3433 CA SER A 446 30.346 -1.232 41.065 1.00100.53 C -ATOM 3434 C SER A 446 29.811 -2.382 41.906 1.00 99.30 C -ATOM 3435 O SER A 446 30.468 -3.439 41.999 1.00 95.82 O -ATOM 3436 CB SER A 446 30.599 -1.688 39.628 1.00 99.85 C -ATOM 3437 OG SER A 446 29.516 -2.446 39.123 1.00105.25 O -ATOM 3438 N PRO A 447 28.654 -2.218 42.555 1.00100.63 N -ATOM 3439 CA PRO A 447 28.050 -3.358 43.260 1.00 96.53 C -ATOM 3440 C PRO A 447 27.540 -4.430 42.317 1.00 93.00 C -ATOM 3441 O PRO A 447 27.538 -5.611 42.688 1.00 94.50 O -ATOM 3442 CB PRO A 447 26.905 -2.716 44.057 1.00 83.52 C -ATOM 3443 CG PRO A 447 27.202 -1.245 44.069 1.00 87.35 C -ATOM 3444 CD PRO A 447 27.919 -0.965 42.792 1.00 91.47 C -ATOM 3445 N GLU A 448 27.101 -4.053 41.113 1.00 95.49 N -ATOM 3446 CA GLU A 448 26.656 -5.040 40.133 1.00 94.98 C -ATOM 3447 C GLU A 448 27.778 -6.017 39.804 1.00 98.29 C -ATOM 3448 O GLU A 448 27.622 -7.234 39.943 1.00 97.10 O -ATOM 3449 CB GLU A 448 26.161 -4.342 38.862 1.00 99.29 C -ATOM 3450 CG GLU A 448 25.262 -3.136 39.091 1.00 98.48 C -ATOM 3451 CD GLU A 448 26.041 -1.839 39.242 1.00113.34 C -ATOM 3452 OE1 GLU A 448 27.289 -1.894 39.285 1.00117.22 O -ATOM 3453 OE2 GLU A 448 25.407 -0.764 39.311 1.00121.79 O -ATOM 3454 N LYS A 449 28.922 -5.498 39.356 1.00101.12 N -ATOM 3455 CA LYS A 449 30.096 -6.342 39.179 1.00 99.42 C -ATOM 3456 C LYS A 449 30.737 -6.733 40.503 1.00106.87 C -ATOM 3457 O LYS A 449 31.598 -7.620 40.515 1.00113.91 O -ATOM 3458 CB LYS A 449 31.128 -5.640 38.291 1.00104.70 C -ATOM 3459 CG LYS A 449 30.913 -5.849 36.796 1.00105.88 C -ATOM 3460 CD LYS A 449 30.989 -7.327 36.435 1.00110.08 C -ATOM 3461 CE LYS A 449 30.653 -7.568 34.971 1.00117.18 C -ATOM 3462 NZ LYS A 449 30.538 -9.023 34.664 1.00115.82 N -ATOM 3463 N GLY A 450 30.334 -6.108 41.606 1.00 98.13 N -ATOM 3464 CA GLY A 450 30.912 -6.420 42.904 1.00102.40 C -ATOM 3465 C GLY A 450 32.405 -6.184 42.966 1.00100.20 C -ATOM 3466 O GLY A 450 33.127 -6.950 43.616 1.00 92.48 O -ATOM 3467 N ARG A 451 32.886 -5.138 42.302 1.00100.34 N -ATOM 3468 CA ARG A 451 34.320 -4.900 42.202 1.00 95.66 C -ATOM 3469 C ARG A 451 34.545 -3.448 41.816 1.00 98.15 C -ATOM 3470 O ARG A 451 33.611 -2.726 41.467 1.00 94.36 O -ATOM 3471 CB ARG A 451 34.972 -5.835 41.177 1.00 94.69 C -ATOM 3472 CG ARG A 451 34.553 -5.542 39.743 1.00102.68 C -ATOM 3473 CD ARG A 451 35.338 -6.364 38.730 1.00102.07 C -ATOM 3474 NE ARG A 451 34.864 -6.135 37.370 1.00 92.59 N -ATOM 3475 CZ ARG A 451 35.359 -5.222 36.544 1.00 98.82 C -ATOM 3476 NH1 ARG A 451 36.367 -4.442 36.900 1.00 96.66 N -ATOM 3477 NH2 ARG A 451 34.826 -5.086 35.333 1.00107.44 N -ATOM 3478 N TRP A 452 35.802 -3.027 41.870 1.00102.85 N -ATOM 3479 CA TRP A 452 36.173 -1.701 41.401 1.00 96.42 C -ATOM 3480 C TRP A 452 36.455 -1.763 39.905 1.00 95.68 C -ATOM 3481 O TRP A 452 37.205 -2.628 39.442 1.00103.04 O -ATOM 3482 CB TRP A 452 37.385 -1.177 42.168 1.00 96.77 C -ATOM 3483 CG TRP A 452 37.103 -0.954 43.626 1.00 95.75 C -ATOM 3484 CD1 TRP A 452 37.042 -1.904 44.606 1.00 93.69 C -ATOM 3485 CD2 TRP A 452 36.843 0.302 44.269 1.00 98.01 C -ATOM 3486 NE1 TRP A 452 36.761 -1.317 45.818 1.00 95.04 N -ATOM 3487 CE2 TRP A 452 36.636 0.036 45.638 1.00 97.75 C -ATOM 3488 CE3 TRP A 452 36.767 1.624 43.820 1.00100.28 C -ATOM 3489 CZ2 TRP A 452 36.357 1.044 46.560 1.00 94.59 C -ATOM 3490 CZ3 TRP A 452 36.489 2.624 44.737 1.00 93.50 C -ATOM 3491 CH2 TRP A 452 36.289 2.328 46.091 1.00 93.40 C -ATOM 3492 N THR A 453 35.829 -0.862 39.153 1.00 97.31 N -ATOM 3493 CA THR A 453 35.957 -0.798 37.704 1.00100.27 C -ATOM 3494 C THR A 453 36.373 0.609 37.291 1.00110.19 C -ATOM 3495 O THR A 453 36.545 1.509 38.122 1.00111.66 O -ATOM 3496 CB THR A 453 34.645 -1.175 37.005 1.00 97.42 C -ATOM 3497 OG1 THR A 453 33.755 -0.053 37.035 1.00 97.32 O -ATOM 3498 CG2 THR A 453 33.980 -2.346 37.698 1.00101.22 C -ATOM 3499 N GLU A 454 36.535 0.787 35.982 1.00106.06 N -ATOM 3500 CA GLU A 454 36.770 2.100 35.410 1.00108.79 C -ATOM 3501 C GLU A 454 35.445 2.821 35.182 1.00107.33 C -ATOM 3502 O GLU A 454 34.384 2.203 35.055 1.00113.45 O -ATOM 3503 CB GLU A 454 37.549 1.986 34.099 1.00115.05 C -ATOM 3504 CG GLU A 454 39.028 1.692 34.289 1.00118.29 C -ATOM 3505 CD GLU A 454 39.762 2.834 34.967 1.00120.20 C -ATOM 3506 OE1 GLU A 454 39.542 3.998 34.570 1.00119.51 O -ATOM 3507 OE2 GLU A 454 40.547 2.570 35.902 1.00114.96 O -ATOM 3508 N LEU A 455 35.518 4.148 35.130 1.00112.98 N -ATOM 3509 CA LEU A 455 34.322 4.968 35.025 1.00114.14 C -ATOM 3510 C LEU A 455 33.622 4.750 33.682 1.00116.29 C -ATOM 3511 O LEU A 455 34.166 4.154 32.747 1.00118.16 O -ATOM 3512 CB LEU A 455 34.669 6.445 35.195 1.00116.04 C -ATOM 3513 CG LEU A 455 34.021 7.162 36.380 1.00115.03 C -ATOM 3514 CD1 LEU A 455 34.120 8.667 36.201 1.00106.89 C -ATOM 3515 CD2 LEU A 455 32.573 6.728 36.556 1.00111.81 C -ATOM 3516 N GLY A 456 32.388 5.252 33.599 1.00113.98 N -ATOM 3517 CA GLY A 456 31.638 5.207 32.364 1.00117.06 C -ATOM 3518 C GLY A 456 31.878 6.427 31.493 1.00116.48 C -ATOM 3519 O GLY A 456 32.383 7.452 31.950 1.00110.83 O -ATOM 3520 N ALA A 457 31.500 6.298 30.219 1.00114.98 N -ATOM 3521 CA ALA A 457 31.741 7.368 29.255 1.00118.71 C -ATOM 3522 C ALA A 457 30.955 8.624 29.608 1.00119.10 C -ATOM 3523 O ALA A 457 31.498 9.737 29.582 1.00121.72 O -ATOM 3524 CB ALA A 457 31.383 6.896 27.846 1.00118.96 C -ATOM 3525 N LEU A 458 29.669 8.465 29.931 1.00113.44 N -ATOM 3526 CA LEU A 458 28.814 9.625 30.157 1.00110.02 C -ATOM 3527 C LEU A 458 29.317 10.463 31.323 1.00112.80 C -ATOM 3528 O LEU A 458 29.316 11.697 31.253 1.00111.30 O -ATOM 3529 CB LEU A 458 27.370 9.179 30.395 1.00109.40 C -ATOM 3530 CG LEU A 458 26.663 8.489 29.224 1.00103.98 C -ATOM 3531 CD1 LEU A 458 26.914 6.984 29.220 1.00100.46 C -ATOM 3532 CD2 LEU A 458 25.175 8.790 29.250 1.00101.15 C -ATOM 3533 N ASP A 459 29.767 9.811 32.398 1.00116.61 N -ATOM 3534 CA ASP A 459 30.290 10.543 33.547 1.00110.27 C -ATOM 3535 C ASP A 459 31.506 11.373 33.160 1.00108.97 C -ATOM 3536 O ASP A 459 31.555 12.582 33.419 1.00111.85 O -ATOM 3537 CB ASP A 459 30.643 9.571 34.675 1.00107.95 C -ATOM 3538 CG ASP A 459 29.420 8.924 35.298 1.00105.64 C -ATOM 3539 OD1 ASP A 459 28.365 9.588 35.374 1.00107.12 O -ATOM 3540 OD2 ASP A 459 29.519 7.750 35.718 1.00100.79 O -ATOM 3541 N ILE A 460 32.505 10.733 32.545 1.00106.30 N -ATOM 3542 CA ILE A 460 33.730 11.432 32.163 1.00112.36 C -ATOM 3543 C ILE A 460 33.413 12.604 31.245 1.00116.21 C -ATOM 3544 O ILE A 460 33.944 13.710 31.416 1.00115.89 O -ATOM 3545 CB ILE A 460 34.718 10.453 31.501 1.00112.46 C -ATOM 3546 CG1 ILE A 460 35.151 9.366 32.488 1.00114.24 C -ATOM 3547 CG2 ILE A 460 35.928 11.199 30.957 1.00109.53 C -ATOM 3548 CD1 ILE A 460 36.213 9.817 33.465 1.00114.11 C -ATOM 3549 N LEU A 461 32.533 12.385 30.264 1.00117.46 N -ATOM 3550 CA LEU A 461 32.250 13.429 29.286 1.00113.59 C -ATOM 3551 C LEU A 461 31.476 14.584 29.910 1.00116.91 C -ATOM 3552 O LEU A 461 31.781 15.752 29.644 1.00119.59 O -ATOM 3553 CB LEU A 461 31.490 12.842 28.098 1.00113.63 C -ATOM 3554 CG LEU A 461 32.265 11.790 27.301 1.00110.95 C -ATOM 3555 CD1 LEU A 461 31.536 11.434 26.016 1.00110.95 C -ATOM 3556 CD2 LEU A 461 33.683 12.263 27.011 1.00110.28 C -ATOM 3557 N GLN A 462 30.481 14.283 30.749 1.00117.43 N -ATOM 3558 CA GLN A 462 29.720 15.343 31.401 1.00115.88 C -ATOM 3559 C GLN A 462 30.598 16.142 32.353 1.00114.81 C -ATOM 3560 O GLN A 462 30.449 17.364 32.472 1.00114.64 O -ATOM 3561 CB GLN A 462 28.524 14.747 32.145 1.00111.21 C -ATOM 3562 CG GLN A 462 27.656 15.774 32.851 1.00114.47 C -ATOM 3563 CD GLN A 462 26.809 16.577 31.889 1.00112.83 C -ATOM 3564 OE1 GLN A 462 26.478 16.109 30.801 1.00117.07 O -ATOM 3565 NE2 GLN A 462 26.454 17.795 32.284 1.00113.45 N -ATOM 3566 N MET A 463 31.528 15.470 33.037 1.00110.88 N -ATOM 3567 CA MET A 463 32.407 16.171 33.964 1.00115.19 C -ATOM 3568 C MET A 463 33.388 17.067 33.217 1.00122.18 C -ATOM 3569 O MET A 463 33.508 18.260 33.520 1.00118.22 O -ATOM 3570 CB MET A 463 33.147 15.166 34.847 1.00112.33 C -ATOM 3571 CG MET A 463 32.255 14.462 35.859 1.00117.99 C -ATOM 3572 SD MET A 463 33.181 13.441 37.022 1.00122.01 S -ATOM 3573 CE MET A 463 33.953 12.268 35.912 1.00103.97 C -ATOM 3574 N LEU A 464 34.094 16.516 32.226 1.00132.61 N -ATOM 3575 CA LEU A 464 35.055 17.326 31.488 1.00130.75 C -ATOM 3576 C LEU A 464 34.387 18.343 30.575 1.00127.86 C -ATOM 3577 O LEU A 464 35.075 19.235 30.068 1.00138.27 O -ATOM 3578 CB LEU A 464 35.998 16.422 30.696 1.00131.94 C -ATOM 3579 CG LEU A 464 37.006 15.757 31.637 1.00141.61 C -ATOM 3580 CD1 LEU A 464 37.968 14.840 30.911 1.00138.54 C -ATOM 3581 CD2 LEU A 464 37.770 16.817 32.418 1.00147.42 C -ATOM 3582 N GLY A 465 33.076 18.239 30.361 1.00120.58 N -ATOM 3583 CA GLY A 465 32.342 19.304 29.708 1.00123.08 C -ATOM 3584 C GLY A 465 31.927 20.430 30.625 1.00122.44 C -ATOM 3585 O GLY A 465 31.524 21.492 30.144 1.00123.30 O -ATOM 3586 N ARG A 466 32.014 20.218 31.940 1.00121.17 N -ATOM 3587 CA ARG A 466 31.729 21.286 32.888 1.00119.86 C -ATOM 3588 C ARG A 466 32.833 22.331 32.926 1.00125.99 C -ATOM 3589 O ARG A 466 32.611 23.429 33.449 1.00129.40 O -ATOM 3590 CB ARG A 466 31.516 20.709 34.286 1.00123.32 C -ATOM 3591 CG ARG A 466 30.063 20.454 34.630 1.00129.50 C -ATOM 3592 CD ARG A 466 29.251 21.731 34.505 1.00130.86 C -ATOM 3593 NE ARG A 466 27.900 21.564 35.025 1.00142.33 N -ATOM 3594 CZ ARG A 466 26.884 21.080 34.326 1.00137.73 C -ATOM 3595 NH1 ARG A 466 27.028 20.706 33.065 1.00110.40 N -ATOM 3596 NH2 ARG A 466 25.694 20.963 34.907 1.00149.69 N -ATOM 3597 N ALA A 467 34.009 22.015 32.391 1.00125.13 N -ATOM 3598 CA ALA A 467 35.108 22.969 32.375 1.00132.82 C -ATOM 3599 C ALA A 467 34.784 24.128 31.442 1.00134.40 C -ATOM 3600 O ALA A 467 34.328 23.924 30.313 1.00130.03 O -ATOM 3601 CB ALA A 467 36.401 22.280 31.945 1.00128.10 C -ATOM 3602 N GLY A 468 35.012 25.347 31.921 1.00150.23 N -ATOM 3603 CA GLY A 468 34.688 26.531 31.152 1.00150.96 C -ATOM 3604 C GLY A 468 33.265 27.004 31.367 1.00154.85 C -ATOM 3605 O GLY A 468 32.326 26.446 30.791 1.00147.99 O -ATOM 3606 N ARG A 469 33.092 28.024 32.206 1.00170.85 N -ATOM 3607 CA ARG A 469 31.780 28.620 32.385 1.00179.37 C -ATOM 3608 C ARG A 469 31.314 29.230 31.063 1.00185.51 C -ATOM 3609 O ARG A 469 32.130 29.722 30.279 1.00184.07 O -ATOM 3610 CB ARG A 469 31.820 29.682 33.483 1.00177.84 C -ATOM 3611 CG ARG A 469 32.403 29.178 34.795 1.00166.08 C -ATOM 3612 CD ARG A 469 32.360 30.236 35.886 1.00172.19 C -ATOM 3613 NE ARG A 469 33.035 31.466 35.490 1.00179.06 N -ATOM 3614 CZ ARG A 469 34.331 31.699 35.644 1.00181.15 C -ATOM 3615 NH1 ARG A 469 35.136 30.798 36.183 1.00180.76 N -ATOM 3616 NH2 ARG A 469 34.833 32.864 35.245 1.00185.28 N -ATOM 3617 N PRO A 470 30.005 29.201 30.787 1.00190.22 N -ATOM 3618 CA PRO A 470 29.518 29.594 29.457 1.00192.42 C -ATOM 3619 C PRO A 470 29.846 31.032 29.089 1.00197.33 C -ATOM 3620 O PRO A 470 30.538 31.281 28.097 1.00197.64 O -ATOM 3621 CB PRO A 470 28.000 29.383 29.565 1.00190.18 C -ATOM 3622 CG PRO A 470 27.822 28.431 30.706 1.00182.32 C -ATOM 3623 CD PRO A 470 28.908 28.777 31.670 1.00185.25 C -ATOM 3624 N GLN A 471 29.361 31.985 29.881 1.00198.09 N -ATOM 3625 CA GLN A 471 29.517 33.397 29.563 1.00194.84 C -ATOM 3626 C GLN A 471 30.651 34.072 30.320 1.00199.26 C -ATOM 3627 O GLN A 471 30.932 35.246 30.056 1.00201.66 O -ATOM 3628 CB GLN A 471 28.210 34.148 29.844 1.00200.14 C -ATOM 3629 CG GLN A 471 27.059 33.747 28.942 1.00209.96 C -ATOM 3630 CD GLN A 471 25.776 34.473 29.289 1.00224.25 C -ATOM 3631 OE1 GLN A 471 25.608 34.958 30.408 1.00226.91 O -ATOM 3632 NE2 GLN A 471 24.865 34.557 28.327 1.00227.73 N -ATOM 3633 N TYR A 472 31.311 33.375 31.244 1.00198.27 N -ATOM 3634 CA TYR A 472 32.342 33.984 32.073 1.00199.29 C -ATOM 3635 C TYR A 472 33.745 33.475 31.761 1.00200.87 C -ATOM 3636 O TYR A 472 34.676 33.765 32.520 1.00204.46 O -ATOM 3637 CB TYR A 472 32.036 33.760 33.555 1.00199.04 C -ATOM 3638 CG TYR A 472 30.710 34.315 34.024 1.00209.70 C -ATOM 3639 CD1 TYR A 472 30.587 35.644 34.407 1.00215.79 C -ATOM 3640 CD2 TYR A 472 29.585 33.504 34.104 1.00210.96 C -ATOM 3641 CE1 TYR A 472 29.377 36.153 34.845 1.00217.66 C -ATOM 3642 CE2 TYR A 472 28.372 34.003 34.540 1.00213.94 C -ATOM 3643 CZ TYR A 472 28.274 35.328 34.909 1.00215.00 C -ATOM 3644 OH TYR A 472 27.068 35.830 35.343 1.00212.75 O -ATOM 3645 N ASP A 473 33.929 32.739 30.665 1.00209.94 N -ATOM 3646 CA ASP A 473 35.226 32.157 30.349 1.00211.28 C -ATOM 3647 C ASP A 473 35.551 32.329 28.873 1.00210.98 C -ATOM 3648 O ASP A 473 34.671 32.220 28.015 1.00207.35 O -ATOM 3649 CB ASP A 473 35.273 30.664 30.705 1.00208.25 C -ATOM 3650 CG ASP A 473 35.358 30.421 32.197 1.00207.94 C -ATOM 3651 OD1 ASP A 473 35.851 31.312 32.919 1.00212.79 O -ATOM 3652 OD2 ASP A 473 34.946 29.335 32.651 1.00206.51 O -ATOM 3653 N THR A 474 36.826 32.597 28.589 1.00187.39 N -ATOM 3654 CA THR A 474 37.355 32.555 27.231 1.00179.31 C -ATOM 3655 C THR A 474 38.010 31.224 26.899 1.00170.56 C -ATOM 3656 O THR A 474 38.017 30.822 25.731 1.00162.18 O -ATOM 3657 CB THR A 474 38.376 33.678 27.011 1.00175.97 C -ATOM 3658 OG1 THR A 474 39.440 33.553 27.962 1.00180.59 O -ATOM 3659 CG2 THR A 474 37.719 35.041 27.167 1.00168.43 C -ATOM 3660 N LYS A 475 38.564 30.539 27.897 1.00169.71 N -ATOM 3661 CA LYS A 475 39.110 29.203 27.720 1.00159.06 C -ATOM 3662 C LYS A 475 38.897 28.414 29.003 1.00159.16 C -ATOM 3663 O LYS A 475 38.836 28.981 30.097 1.00165.91 O -ATOM 3664 CB LYS A 475 40.599 29.230 27.357 1.00148.18 C -ATOM 3665 CG LYS A 475 40.877 29.202 25.861 1.00151.39 C -ATOM 3666 CD LYS A 475 42.371 29.248 25.570 1.00151.35 C -ATOM 3667 CE LYS A 475 43.104 28.081 26.216 1.00147.12 C -ATOM 3668 NZ LYS A 475 44.569 28.131 25.943 1.00129.50 N -ATOM 3669 N GLY A 476 38.772 27.096 28.852 1.00154.74 N -ATOM 3670 CA GLY A 476 38.662 26.190 29.969 1.00151.80 C -ATOM 3671 C GLY A 476 39.895 25.305 30.076 1.00149.36 C -ATOM 3672 O GLY A 476 40.743 25.254 29.187 1.00149.81 O -ATOM 3673 N GLU A 477 39.980 24.598 31.200 1.00145.84 N -ATOM 3674 CA GLU A 477 41.089 23.681 31.448 1.00139.10 C -ATOM 3675 C GLU A 477 40.544 22.429 32.118 1.00142.75 C -ATOM 3676 O GLU A 477 40.102 22.479 33.270 1.00142.51 O -ATOM 3677 CB GLU A 477 42.171 24.332 32.307 1.00140.50 C -ATOM 3678 CG GLU A 477 43.319 23.396 32.646 1.00138.67 C -ATOM 3679 CD GLU A 477 44.584 24.139 33.021 1.00149.49 C -ATOM 3680 OE1 GLU A 477 44.567 25.388 33.005 1.00159.75 O -ATOM 3681 OE2 GLU A 477 45.597 23.475 33.326 1.00155.02 O -ATOM 3682 N GLY A 478 40.570 21.313 31.396 1.00142.20 N -ATOM 3683 CA GLY A 478 40.194 20.026 31.948 1.00139.33 C -ATOM 3684 C GLY A 478 41.439 19.219 32.262 1.00136.22 C -ATOM 3685 O GLY A 478 42.344 19.104 31.433 1.00134.43 O -ATOM 3686 N ILE A 479 41.481 18.676 33.475 1.00131.47 N -ATOM 3687 CA ILE A 479 42.607 17.880 33.944 1.00132.39 C -ATOM 3688 C ILE A 479 42.071 16.539 34.417 1.00126.67 C -ATOM 3689 O ILE A 479 41.162 16.488 35.254 1.00121.94 O -ATOM 3690 CB ILE A 479 43.380 18.597 35.065 1.00137.91 C -ATOM 3691 CG1 ILE A 479 43.724 20.024 34.634 1.00141.80 C -ATOM 3692 CG2 ILE A 479 44.648 17.831 35.412 1.00127.96 C -ATOM 3693 CD1 ILE A 479 43.982 20.960 35.784 1.00150.43 C -ATOM 3694 N LEU A 480 42.628 15.458 33.879 1.00120.54 N -ATOM 3695 CA LEU A 480 42.169 14.107 34.166 1.00119.68 C -ATOM 3696 C LEU A 480 43.323 13.291 34.726 1.00121.70 C -ATOM 3697 O LEU A 480 44.411 13.267 34.142 1.00117.07 O -ATOM 3698 CB LEU A 480 41.602 13.445 32.908 1.00121.12 C -ATOM 3699 CG LEU A 480 41.099 12.007 33.032 1.00122.46 C -ATOM 3700 CD1 LEU A 480 39.796 11.841 32.271 1.00125.98 C -ATOM 3701 CD2 LEU A 480 42.140 11.040 32.505 1.00118.69 C -ATOM 3702 N ILE A 481 43.079 12.622 35.850 1.00131.33 N -ATOM 3703 CA ILE A 481 44.090 11.841 36.556 1.00127.12 C -ATOM 3704 C ILE A 481 43.638 10.387 36.569 1.00125.11 C -ATOM 3705 O ILE A 481 42.540 10.077 37.048 1.00119.46 O -ATOM 3706 CB ILE A 481 44.315 12.362 37.984 1.00125.25 C -ATOM 3707 CG1 ILE A 481 44.748 13.830 37.953 1.00117.74 C -ATOM 3708 CG2 ILE A 481 45.342 11.509 38.709 1.00129.51 C -ATOM 3709 CD1 ILE A 481 44.767 14.494 39.314 1.00126.95 C -ATOM 3710 N THR A 482 44.480 9.500 36.050 1.00127.75 N -ATOM 3711 CA THR A 482 44.135 8.088 35.923 1.00125.14 C -ATOM 3712 C THR A 482 45.419 7.269 36.000 1.00124.86 C -ATOM 3713 O THR A 482 46.460 7.761 36.447 1.00123.70 O -ATOM 3714 CB THR A 482 43.375 7.827 34.612 1.00129.66 C -ATOM 3715 OG1 THR A 482 43.157 6.419 34.462 1.00132.73 O -ATOM 3716 CG2 THR A 482 44.184 8.322 33.425 1.00122.98 C -ATOM 3717 N SER A 483 45.344 6.018 35.559 1.00123.82 N -ATOM 3718 CA SER A 483 46.510 5.165 35.419 1.00130.19 C -ATOM 3719 C SER A 483 47.092 5.307 34.017 1.00137.82 C -ATOM 3720 O SER A 483 46.431 5.781 33.090 1.00139.71 O -ATOM 3721 CB SER A 483 46.149 3.706 35.691 1.00132.64 C -ATOM 3722 OG SER A 483 45.528 3.565 36.956 1.00136.70 O -ATOM 3723 N HIS A 484 48.348 4.881 33.871 1.00138.62 N -ATOM 3724 CA HIS A 484 49.019 4.995 32.580 1.00144.64 C -ATOM 3725 C HIS A 484 48.355 4.109 31.532 1.00144.34 C -ATOM 3726 O HIS A 484 48.071 4.557 30.414 1.00144.37 O -ATOM 3727 CB HIS A 484 50.499 4.643 32.722 1.00151.53 C -ATOM 3728 CG HIS A 484 51.209 4.489 31.412 1.00149.47 C -ATOM 3729 ND1 HIS A 484 51.181 3.318 30.684 1.00147.14 N -ATOM 3730 CD2 HIS A 484 51.967 5.356 30.701 1.00148.01 C -ATOM 3731 CE1 HIS A 484 51.889 3.472 29.580 1.00149.50 C -ATOM 3732 NE2 HIS A 484 52.378 4.699 29.566 1.00155.15 N -ATOM 3733 N GLY A 485 48.087 2.851 31.880 1.00154.28 N -ATOM 3734 CA GLY A 485 47.535 1.893 30.939 1.00153.53 C -ATOM 3735 C GLY A 485 46.170 2.251 30.387 1.00152.10 C -ATOM 3736 O GLY A 485 45.646 1.549 29.517 1.00139.41 O -ATOM 3737 N GLU A 486 45.582 3.339 30.885 1.00162.21 N -ATOM 3738 CA GLU A 486 44.290 3.814 30.417 1.00154.53 C -ATOM 3739 C GLU A 486 44.380 5.063 29.552 1.00153.71 C -ATOM 3740 O GLU A 486 43.375 5.437 28.935 1.00152.80 O -ATOM 3741 CB GLU A 486 43.367 4.097 31.611 1.00157.46 C -ATOM 3742 CG GLU A 486 43.112 2.900 32.514 1.00156.97 C -ATOM 3743 CD GLU A 486 42.399 1.768 31.800 1.00154.35 C -ATOM 3744 OE1 GLU A 486 43.075 0.960 31.131 1.00165.68 O -ATOM 3745 OE2 GLU A 486 41.158 1.691 31.902 1.00150.47 O -ATOM 3746 N LEU A 487 45.553 5.702 29.481 1.00144.40 N -ATOM 3747 CA LEU A 487 45.694 6.983 28.792 1.00140.69 C -ATOM 3748 C LEU A 487 45.120 6.935 27.381 1.00133.52 C -ATOM 3749 O LEU A 487 44.185 7.674 27.050 1.00127.91 O -ATOM 3750 CB LEU A 487 47.167 7.397 28.757 1.00137.82 C -ATOM 3751 CG LEU A 487 47.745 7.976 30.047 1.00136.98 C -ATOM 3752 CD1 LEU A 487 49.165 8.475 29.825 1.00141.48 C -ATOM 3753 CD2 LEU A 487 46.855 9.094 30.557 1.00133.09 C -ATOM 3754 N GLN A 488 45.660 6.047 26.539 1.00138.80 N -ATOM 3755 CA GLN A 488 45.236 5.970 25.145 1.00137.93 C -ATOM 3756 C GLN A 488 43.726 5.841 25.010 1.00137.90 C -ATOM 3757 O GLN A 488 43.153 6.268 24.001 1.00135.91 O -ATOM 3758 CB GLN A 488 45.920 4.789 24.452 1.00149.32 C -ATOM 3759 CG GLN A 488 47.426 4.927 24.316 1.00159.50 C -ATOM 3760 CD GLN A 488 48.067 3.696 23.705 1.00172.11 C -ATOM 3761 OE1 GLN A 488 47.471 2.618 23.683 1.00164.57 O -ATOM 3762 NE2 GLN A 488 49.287 3.850 23.202 1.00179.72 N -ATOM 3763 N TYR A 489 43.063 5.270 26.016 1.00134.45 N -ATOM 3764 CA TYR A 489 41.618 5.112 25.932 1.00126.92 C -ATOM 3765 C TYR A 489 40.900 6.429 26.208 1.00122.03 C -ATOM 3766 O TYR A 489 39.975 6.801 25.478 1.00128.35 O -ATOM 3767 CB TYR A 489 41.162 4.006 26.886 1.00120.67 C -ATOM 3768 CG TYR A 489 39.920 4.330 27.674 1.00135.63 C -ATOM 3769 CD1 TYR A 489 38.672 4.387 27.064 1.00132.55 C -ATOM 3770 CD2 TYR A 489 39.992 4.556 29.040 1.00144.52 C -ATOM 3771 CE1 TYR A 489 37.543 4.687 27.791 1.00135.04 C -ATOM 3772 CE2 TYR A 489 38.869 4.841 29.772 1.00139.57 C -ATOM 3773 CZ TYR A 489 37.649 4.910 29.149 1.00144.98 C -ATOM 3774 OH TYR A 489 36.542 5.205 29.906 1.00150.77 O -ATOM 3775 N TYR A 490 41.320 7.158 27.245 1.00123.42 N -ATOM 3776 CA TYR A 490 40.685 8.440 27.536 1.00120.53 C -ATOM 3777 C TYR A 490 40.940 9.445 26.421 1.00115.97 C -ATOM 3778 O TYR A 490 40.063 10.255 26.095 1.00114.57 O -ATOM 3779 CB TYR A 490 41.174 8.983 28.878 1.00124.24 C -ATOM 3780 CG TYR A 490 40.649 8.198 30.054 1.00128.78 C -ATOM 3781 CD1 TYR A 490 39.340 8.359 30.489 1.00133.18 C -ATOM 3782 CD2 TYR A 490 41.455 7.286 30.721 1.00134.25 C -ATOM 3783 CE1 TYR A 490 38.848 7.640 31.560 1.00134.38 C -ATOM 3784 CE2 TYR A 490 40.973 6.562 31.794 1.00140.27 C -ATOM 3785 CZ TYR A 490 39.669 6.744 32.210 1.00139.78 C -ATOM 3786 OH TYR A 490 39.179 6.020 33.272 1.00131.93 O -ATOM 3787 N LEU A 491 42.134 9.400 25.818 1.00119.10 N -ATOM 3788 CA LEU A 491 42.402 10.207 24.631 1.00118.94 C -ATOM 3789 C LEU A 491 41.369 9.931 23.547 1.00121.64 C -ATOM 3790 O LEU A 491 40.968 10.838 22.808 1.00116.32 O -ATOM 3791 CB LEU A 491 43.808 9.923 24.097 1.00119.29 C -ATOM 3792 CG LEU A 491 45.009 9.874 25.043 1.00119.39 C -ATOM 3793 CD1 LEU A 491 46.308 9.771 24.253 1.00115.12 C -ATOM 3794 CD2 LEU A 491 45.031 11.073 25.962 1.00117.53 C -ATOM 3795 N SER A 492 40.929 8.676 23.439 1.00120.64 N -ATOM 3796 CA SER A 492 39.895 8.339 22.471 1.00109.95 C -ATOM 3797 C SER A 492 38.540 8.865 22.917 1.00119.84 C -ATOM 3798 O SER A 492 37.732 9.303 22.089 1.00126.80 O -ATOM 3799 CB SER A 492 39.844 6.826 22.276 1.00112.53 C -ATOM 3800 OG SER A 492 41.141 6.301 22.077 1.00108.28 O -ATOM 3801 N LEU A 493 38.277 8.840 24.225 1.00115.09 N -ATOM 3802 CA LEU A 493 36.948 9.187 24.712 1.00116.68 C -ATOM 3803 C LEU A 493 36.671 10.678 24.575 1.00118.24 C -ATOM 3804 O LEU A 493 35.509 11.085 24.462 1.00120.09 O -ATOM 3805 CB LEU A 493 36.798 8.738 26.168 1.00119.38 C -ATOM 3806 CG LEU A 493 35.466 9.023 26.862 1.00111.92 C -ATOM 3807 CD1 LEU A 493 34.324 8.429 26.066 1.00118.06 C -ATOM 3808 CD2 LEU A 493 35.476 8.476 28.280 1.00118.90 C -ATOM 3809 N LEU A 494 37.715 11.504 24.568 1.00117.34 N -ATOM 3810 CA LEU A 494 37.553 12.950 24.564 1.00117.03 C -ATOM 3811 C LEU A 494 37.960 13.605 23.253 1.00121.60 C -ATOM 3812 O LEU A 494 37.909 14.836 23.153 1.00124.60 O -ATOM 3813 CB LEU A 494 38.348 13.564 25.719 1.00112.43 C -ATOM 3814 CG LEU A 494 37.705 13.318 27.082 1.00120.85 C -ATOM 3815 CD1 LEU A 494 38.732 12.824 28.085 1.00117.82 C -ATOM 3816 CD2 LEU A 494 37.019 14.587 27.564 1.00123.29 C -ATOM 3817 N ASN A 495 38.354 12.828 22.248 1.00120.27 N -ATOM 3818 CA ASN A 495 38.783 13.376 20.968 1.00123.53 C -ATOM 3819 C ASN A 495 38.100 12.654 19.814 1.00116.51 C -ATOM 3820 O ASN A 495 38.716 12.363 18.784 1.00122.84 O -ATOM 3821 CB ASN A 495 40.304 13.321 20.835 1.00124.93 C -ATOM 3822 CG ASN A 495 41.011 14.181 21.870 1.00118.82 C -ATOM 3823 OD1 ASN A 495 40.997 15.410 21.787 1.00124.37 O -ATOM 3824 ND2 ASN A 495 41.637 13.536 22.848 1.00114.90 N -ATOM 3825 N GLN A 496 36.806 12.371 19.975 1.00105.43 N -ATOM 3826 CA GLN A 496 35.957 11.830 18.909 1.00105.52 C -ATOM 3827 C GLN A 496 36.528 10.548 18.310 1.00104.25 C -ATOM 3828 O GLN A 496 36.450 10.320 17.101 1.00108.00 O -ATOM 3829 CB GLN A 496 35.730 12.859 17.800 1.00113.02 C -ATOM 3830 CG GLN A 496 35.767 14.313 18.232 1.00115.49 C -ATOM 3831 CD GLN A 496 35.773 15.266 17.047 1.00121.75 C -ATOM 3832 OE1 GLN A 496 35.094 15.036 16.043 1.00109.84 O -ATOM 3833 NE2 GLN A 496 36.549 16.339 17.157 1.00126.01 N -ATOM 3834 N GLN A 497 37.107 9.692 19.146 1.00102.58 N -ATOM 3835 CA GLN A 497 37.718 8.486 18.606 1.00102.76 C -ATOM 3836 C GLN A 497 37.383 7.204 19.358 1.00106.94 C -ATOM 3837 O GLN A 497 37.923 6.154 19.000 1.00109.74 O -ATOM 3838 CB GLN A 497 39.246 8.650 18.532 1.00106.49 C -ATOM 3839 CG GLN A 497 39.703 9.596 17.432 1.00108.86 C -ATOM 3840 CD GLN A 497 41.186 9.884 17.496 1.00114.61 C -ATOM 3841 OE1 GLN A 497 42.011 8.994 17.294 1.00119.53 O -ATOM 3842 NE2 GLN A 497 41.534 11.132 17.791 1.00115.44 N -ATOM 3843 N LEU A 498 36.515 7.239 20.371 1.00108.32 N -ATOM 3844 CA LEU A 498 36.049 6.008 20.997 1.00114.13 C -ATOM 3845 C LEU A 498 34.750 5.589 20.323 1.00110.48 C -ATOM 3846 O LEU A 498 33.740 6.296 20.459 1.00108.94 O -ATOM 3847 CB LEU A 498 35.838 6.199 22.491 1.00117.70 C -ATOM 3848 CG LEU A 498 35.543 4.912 23.270 1.00118.57 C -ATOM 3849 CD1 LEU A 498 36.825 4.150 23.593 1.00 98.21 C -ATOM 3850 CD2 LEU A 498 34.748 5.199 24.533 1.00120.86 C -ATOM 3851 N PRO A 499 34.722 4.479 19.591 1.00118.52 N -ATOM 3852 CA PRO A 499 33.528 4.139 18.811 1.00120.00 C -ATOM 3853 C PRO A 499 32.376 3.694 19.699 1.00114.99 C -ATOM 3854 O PRO A 499 32.556 3.231 20.828 1.00120.36 O -ATOM 3855 CB PRO A 499 34.004 2.992 17.908 1.00117.07 C -ATOM 3856 CG PRO A 499 35.504 3.039 17.963 1.00123.43 C -ATOM 3857 CD PRO A 499 35.829 3.547 19.331 1.00120.98 C -ATOM 3858 N ILE A 500 31.169 3.847 19.161 1.00102.90 N -ATOM 3859 CA ILE A 500 29.942 3.434 19.831 1.00 91.37 C -ATOM 3860 C ILE A 500 29.564 2.050 19.322 1.00 90.63 C -ATOM 3861 O ILE A 500 29.369 1.853 18.116 1.00 93.04 O -ATOM 3862 CB ILE A 500 28.805 4.439 19.593 1.00 82.04 C -ATOM 3863 CG1 ILE A 500 29.163 5.803 20.183 1.00 79.56 C -ATOM 3864 CG2 ILE A 500 27.512 3.923 20.194 1.00 87.02 C -ATOM 3865 CD1 ILE A 500 28.058 6.824 20.050 1.00 67.85 C -ATOM 3866 N GLU A 501 29.454 1.097 20.236 1.00 85.98 N -ATOM 3867 CA GLU A 501 29.142 -0.286 19.909 1.00 91.54 C -ATOM 3868 C GLU A 501 27.785 -0.654 20.513 1.00 89.13 C -ATOM 3869 O GLU A 501 27.066 0.196 21.048 1.00 86.52 O -ATOM 3870 CB GLU A 501 30.261 -1.211 20.400 1.00 96.66 C -ATOM 3871 CG GLU A 501 30.817 -2.150 19.338 1.00 94.14 C -ATOM 3872 CD GLU A 501 31.398 -1.418 18.137 1.00103.61 C -ATOM 3873 OE1 GLU A 501 32.335 -0.609 18.319 1.00104.74 O -ATOM 3874 OE2 GLU A 501 30.916 -1.653 17.006 1.00 97.18 O -ATOM 3875 N SER A 502 27.432 -1.934 20.419 1.00 76.92 N -ATOM 3876 CA SER A 502 26.170 -2.444 20.935 1.00 79.86 C -ATOM 3877 C SER A 502 26.441 -3.582 21.907 1.00 85.40 C -ATOM 3878 O SER A 502 27.136 -4.547 21.566 1.00 75.85 O -ATOM 3879 CB SER A 502 25.256 -2.929 19.806 1.00 81.29 C -ATOM 3880 OG SER A 502 24.100 -3.560 20.333 1.00 81.38 O -ATOM 3881 N GLN A 503 25.884 -3.468 23.114 1.00 82.30 N -ATOM 3882 CA GLN A 503 26.025 -4.485 24.147 1.00 81.29 C -ATOM 3883 C GLN A 503 24.812 -5.405 24.208 1.00 86.29 C -ATOM 3884 O GLN A 503 24.495 -5.951 25.271 1.00 95.95 O -ATOM 3885 CB GLN A 503 26.266 -3.826 25.504 1.00 81.51 C -ATOM 3886 CG GLN A 503 27.311 -2.722 25.487 1.00 80.88 C -ATOM 3887 CD GLN A 503 28.718 -3.242 25.263 1.00 84.34 C -ATOM 3888 OE1 GLN A 503 28.979 -4.439 25.385 1.00 81.75 O -ATOM 3889 NE2 GLN A 503 29.635 -2.339 24.935 1.00 89.82 N -ATOM 3890 N MET A 504 24.130 -5.593 23.077 1.00 78.69 N -ATOM 3891 CA MET A 504 22.861 -6.312 23.083 1.00 79.96 C -ATOM 3892 C MET A 504 23.039 -7.798 23.373 1.00 84.68 C -ATOM 3893 O MET A 504 22.157 -8.413 23.983 1.00 95.47 O -ATOM 3894 CB MET A 504 22.148 -6.108 21.744 1.00 75.92 C -ATOM 3895 CG MET A 504 20.909 -6.970 21.531 1.00 74.08 C -ATOM 3896 SD MET A 504 19.516 -6.510 22.583 1.00 82.43 S -ATOM 3897 CE MET A 504 19.211 -4.830 22.031 1.00 70.58 C -ATOM 3898 N VAL A 505 24.168 -8.387 22.973 1.00 83.43 N -ATOM 3899 CA VAL A 505 24.273 -9.844 22.993 1.00 88.26 C -ATOM 3900 C VAL A 505 24.241 -10.395 24.414 1.00 88.88 C -ATOM 3901 O VAL A 505 23.775 -11.519 24.637 1.00 86.96 O -ATOM 3902 CB VAL A 505 25.537 -10.295 22.245 1.00 86.22 C -ATOM 3903 CG1 VAL A 505 25.387 -11.739 21.785 1.00 80.79 C -ATOM 3904 CG2 VAL A 505 25.801 -9.367 21.076 1.00 84.56 C -ATOM 3905 N SER A 506 24.728 -9.632 25.396 1.00 86.09 N -ATOM 3906 CA SER A 506 24.665 -10.099 26.779 1.00 94.07 C -ATOM 3907 C SER A 506 23.270 -9.951 27.367 1.00 91.22 C -ATOM 3908 O SER A 506 22.899 -10.708 28.274 1.00 91.25 O -ATOM 3909 CB SER A 506 25.669 -9.341 27.647 1.00102.20 C -ATOM 3910 OG SER A 506 25.501 -7.940 27.516 1.00 97.37 O -ATOM 3911 N LYS A 507 22.499 -8.985 26.874 1.00 94.64 N -ATOM 3912 CA LYS A 507 21.136 -8.739 27.321 1.00 91.89 C -ATOM 3913 C LYS A 507 20.104 -9.309 26.363 1.00 77.95 C -ATOM 3914 O LYS A 507 18.922 -8.974 26.468 1.00 78.01 O -ATOM 3915 CB LYS A 507 20.912 -7.237 27.494 1.00 85.96 C -ATOM 3916 CG LYS A 507 22.051 -6.546 28.226 1.00 93.85 C -ATOM 3917 CD LYS A 507 21.984 -6.787 29.720 1.00 91.80 C -ATOM 3918 CE LYS A 507 20.734 -6.150 30.298 1.00 94.55 C -ATOM 3919 NZ LYS A 507 20.615 -4.725 29.870 1.00 80.83 N -ATOM 3920 N LEU A 508 20.530 -10.168 25.432 1.00 85.43 N -ATOM 3921 CA LEU A 508 19.611 -10.650 24.401 1.00 85.99 C -ATOM 3922 C LEU A 508 18.481 -11.501 24.964 1.00 85.32 C -ATOM 3923 O LEU A 508 17.320 -11.264 24.587 1.00 82.26 O -ATOM 3924 CB LEU A 508 20.390 -11.403 23.319 1.00 85.71 C -ATOM 3925 CG LEU A 508 19.527 -11.914 22.166 1.00 83.43 C -ATOM 3926 CD1 LEU A 508 19.033 -10.751 21.317 1.00 77.07 C -ATOM 3927 CD2 LEU A 508 20.290 -12.924 21.326 1.00 85.87 C -ATOM 3928 N PRO A 509 18.725 -12.510 25.842 1.00 85.07 N -ATOM 3929 CA PRO A 509 17.606 -13.348 26.298 1.00 78.78 C -ATOM 3930 C PRO A 509 16.521 -12.534 26.983 1.00 72.99 C -ATOM 3931 O PRO A 509 15.362 -12.547 26.549 1.00 78.57 O -ATOM 3932 CB PRO A 509 18.270 -14.333 27.269 1.00 78.83 C -ATOM 3933 CG PRO A 509 19.698 -14.365 26.855 1.00 83.53 C -ATOM 3934 CD PRO A 509 20.004 -12.967 26.417 1.00 80.86 C -ATOM 3935 N ASP A 510 16.901 -11.804 28.034 1.00 75.06 N -ATOM 3936 CA ASP A 510 15.950 -10.971 28.762 1.00 79.13 C -ATOM 3937 C ASP A 510 15.131 -10.115 27.801 1.00 75.28 C -ATOM 3938 O ASP A 510 13.898 -10.223 27.746 1.00 77.08 O -ATOM 3939 CB ASP A 510 16.688 -10.099 29.785 1.00 74.26 C -ATOM 3940 CG ASP A 510 17.163 -10.887 31.003 1.00 65.80 C -ATOM 3941 OD1 ASP A 510 16.571 -11.943 31.313 1.00 61.56 O -ATOM 3942 OD2 ASP A 510 18.127 -10.441 31.662 1.00 72.05 O -ATOM 3943 N MET A 511 15.816 -9.291 27.001 1.00 74.24 N -ATOM 3944 CA MET A 511 15.139 -8.459 26.007 1.00 81.43 C -ATOM 3945 C MET A 511 14.176 -9.275 25.150 1.00 78.11 C -ATOM 3946 O MET A 511 13.007 -8.901 24.982 1.00 69.32 O -ATOM 3947 CB MET A 511 16.171 -7.754 25.127 1.00 76.52 C -ATOM 3948 CG MET A 511 16.918 -6.642 25.832 1.00 85.53 C -ATOM 3949 SD MET A 511 15.801 -5.389 26.485 1.00 89.48 S -ATOM 3950 CE MET A 511 16.938 -4.447 27.488 1.00 79.45 C -ATOM 3951 N LEU A 512 14.644 -10.412 24.621 1.00 76.82 N -ATOM 3952 CA LEU A 512 13.783 -11.228 23.772 1.00 68.62 C -ATOM 3953 C LEU A 512 12.521 -11.637 24.515 1.00 77.34 C -ATOM 3954 O LEU A 512 11.414 -11.545 23.967 1.00 79.88 O -ATOM 3955 CB LEU A 512 14.527 -12.465 23.271 1.00 66.39 C -ATOM 3956 CG LEU A 512 13.665 -13.347 22.363 1.00 65.55 C -ATOM 3957 CD1 LEU A 512 13.240 -12.568 21.130 1.00 67.77 C -ATOM 3958 CD2 LEU A 512 14.377 -14.630 21.969 1.00 76.72 C -ATOM 3959 N ASN A 513 12.664 -12.061 25.777 1.00 84.32 N -ATOM 3960 CA ASN A 513 11.489 -12.434 26.558 1.00 83.03 C -ATOM 3961 C ASN A 513 10.524 -11.265 26.675 1.00 76.41 C -ATOM 3962 O ASN A 513 9.310 -11.436 26.513 1.00 72.41 O -ATOM 3963 CB ASN A 513 11.901 -12.931 27.944 1.00 86.57 C -ATOM 3964 CG ASN A 513 10.711 -13.120 28.872 1.00 80.45 C -ATOM 3965 OD1 ASN A 513 9.983 -14.109 28.776 1.00 80.13 O -ATOM 3966 ND2 ASN A 513 10.510 -12.169 29.776 1.00 78.63 N -ATOM 3967 N ALA A 514 11.051 -10.058 26.910 1.00 66.79 N -ATOM 3968 CA ALA A 514 10.175 -8.901 27.038 1.00 64.60 C -ATOM 3969 C ALA A 514 9.366 -8.683 25.770 1.00 69.12 C -ATOM 3970 O ALA A 514 8.260 -8.133 25.825 1.00 72.77 O -ATOM 3971 CB ALA A 514 10.987 -7.651 27.373 1.00 70.98 C -ATOM 3972 N GLU A 515 9.885 -9.121 24.626 1.00 75.57 N -ATOM 3973 CA GLU A 515 9.131 -9.012 23.388 1.00 68.81 C -ATOM 3974 C GLU A 515 8.209 -10.199 23.167 1.00 67.02 C -ATOM 3975 O GLU A 515 7.150 -10.038 22.552 1.00 71.92 O -ATOM 3976 CB GLU A 515 10.084 -8.855 22.199 1.00 63.80 C -ATOM 3977 CG GLU A 515 10.913 -7.570 22.231 1.00 60.31 C -ATOM 3978 CD GLU A 515 10.093 -6.312 21.968 1.00 57.91 C -ATOM 3979 OE1 GLU A 515 8.873 -6.421 21.725 1.00 67.79 O -ATOM 3980 OE2 GLU A 515 10.673 -5.205 21.999 1.00 56.49 O -ATOM 3981 N ILE A 516 8.578 -11.384 23.659 1.00 68.77 N -ATOM 3982 CA ILE A 516 7.660 -12.517 23.611 1.00 66.22 C -ATOM 3983 C ILE A 516 6.446 -12.237 24.487 1.00 71.05 C -ATOM 3984 O ILE A 516 5.295 -12.437 24.078 1.00 71.75 O -ATOM 3985 CB ILE A 516 8.378 -13.807 24.044 1.00 68.31 C -ATOM 3986 CG1 ILE A 516 9.591 -14.073 23.153 1.00 78.83 C -ATOM 3987 CG2 ILE A 516 7.430 -14.987 24.008 1.00 69.84 C -ATOM 3988 CD1 ILE A 516 10.400 -15.281 23.580 1.00 77.34 C -ATOM 3989 N VAL A 517 6.692 -11.745 25.701 1.00 74.32 N -ATOM 3990 CA VAL A 517 5.612 -11.413 26.624 1.00 74.36 C -ATOM 3991 C VAL A 517 4.727 -10.318 26.043 1.00 71.90 C -ATOM 3992 O VAL A 517 3.498 -10.350 26.187 1.00 72.05 O -ATOM 3993 CB VAL A 517 6.205 -11.004 27.985 1.00 62.04 C -ATOM 3994 CG1 VAL A 517 5.214 -10.181 28.790 1.00 53.40 C -ATOM 3995 CG2 VAL A 517 6.646 -12.245 28.742 1.00 60.61 C -ATOM 3996 N LEU A 518 5.333 -9.341 25.366 1.00 66.99 N -ATOM 3997 CA LEU A 518 4.590 -8.212 24.820 1.00 62.34 C -ATOM 3998 C LEU A 518 3.796 -8.573 23.573 1.00 59.98 C -ATOM 3999 O LEU A 518 3.096 -7.710 23.034 1.00 51.36 O -ATOM 4000 CB LEU A 518 5.546 -7.058 24.514 1.00 64.64 C -ATOM 4001 CG LEU A 518 4.963 -5.644 24.597 1.00 70.43 C -ATOM 4002 CD1 LEU A 518 4.400 -5.381 25.982 1.00 84.95 C -ATOM 4003 CD2 LEU A 518 6.010 -4.607 24.243 1.00 72.89 C -ATOM 4004 N GLY A 519 3.882 -9.816 23.106 1.00 61.31 N -ATOM 4005 CA GLY A 519 3.140 -10.231 21.934 1.00 70.09 C -ATOM 4006 C GLY A 519 3.650 -9.695 20.615 1.00 62.25 C -ATOM 4007 O GLY A 519 3.073 -10.024 19.574 1.00 65.13 O -ATOM 4008 N ASN A 520 4.708 -8.880 20.623 1.00 67.00 N -ATOM 4009 CA ASN A 520 5.309 -8.366 19.400 1.00 62.52 C -ATOM 4010 C ASN A 520 6.208 -9.380 18.709 1.00 65.34 C -ATOM 4011 O ASN A 520 6.660 -9.123 17.588 1.00 67.72 O -ATOM 4012 CB ASN A 520 6.103 -7.095 19.704 1.00 50.01 C -ATOM 4013 CG ASN A 520 5.206 -5.925 20.055 1.00 58.19 C -ATOM 4014 OD1 ASN A 520 4.011 -6.101 20.300 1.00 72.29 O -ATOM 4015 ND2 ASN A 520 5.775 -4.722 20.080 1.00 58.37 N -ATOM 4016 N VAL A 521 6.470 -10.520 19.344 1.00 60.58 N -ATOM 4017 CA VAL A 521 7.317 -11.563 18.777 1.00 73.74 C -ATOM 4018 C VAL A 521 6.701 -12.914 19.114 1.00 78.03 C -ATOM 4019 O VAL A 521 6.854 -13.418 20.234 1.00 88.36 O -ATOM 4020 CB VAL A 521 8.764 -11.458 19.303 1.00 80.21 C -ATOM 4021 CG1 VAL A 521 9.562 -12.691 18.923 1.00 74.96 C -ATOM 4022 CG2 VAL A 521 9.448 -10.197 18.778 1.00 67.62 C -ATOM 4023 N GLN A 522 5.986 -13.505 18.157 1.00 76.18 N -ATOM 4024 CA GLN A 522 5.329 -14.785 18.380 1.00 80.17 C -ATOM 4025 C GLN A 522 6.121 -15.966 17.838 1.00 82.84 C -ATOM 4026 O GLN A 522 5.943 -17.087 18.326 1.00 83.01 O -ATOM 4027 CB GLN A 522 3.926 -14.778 17.755 1.00 87.09 C -ATOM 4028 CG GLN A 522 3.036 -15.951 18.167 1.00 91.14 C -ATOM 4029 CD GLN A 522 2.689 -15.944 19.652 1.00 96.80 C -ATOM 4030 OE1 GLN A 522 2.690 -14.894 20.300 1.00 93.12 O -ATOM 4031 NE2 GLN A 522 2.391 -17.122 20.196 1.00 93.65 N -ATOM 4032 N ASN A 523 6.990 -15.744 16.859 1.00 96.24 N -ATOM 4033 CA ASN A 523 7.835 -16.781 16.286 1.00 96.17 C -ATOM 4034 C ASN A 523 9.296 -16.372 16.418 1.00 94.78 C -ATOM 4035 O ASN A 523 9.626 -15.305 16.940 1.00 93.51 O -ATOM 4036 CB ASN A 523 7.491 -17.030 14.813 1.00 93.86 C -ATOM 4037 CG ASN A 523 6.002 -17.129 14.568 1.00107.19 C -ATOM 4038 OD1 ASN A 523 5.345 -16.129 14.278 1.00114.02 O -ATOM 4039 ND2 ASN A 523 5.460 -18.339 14.674 1.00110.85 N -ATOM 4040 N ALA A 524 10.183 -17.242 15.934 1.00 92.54 N -ATOM 4041 CA ALA A 524 11.573 -16.844 15.773 1.00 87.66 C -ATOM 4042 C ALA A 524 11.751 -15.889 14.602 1.00 89.08 C -ATOM 4043 O ALA A 524 12.723 -15.128 14.582 1.00 89.37 O -ATOM 4044 CB ALA A 524 12.460 -18.076 15.586 1.00 85.32 C -ATOM 4045 N LYS A 525 10.822 -15.896 13.642 1.00 81.55 N -ATOM 4046 CA LYS A 525 10.971 -15.073 12.445 1.00 85.98 C -ATOM 4047 C LYS A 525 10.824 -13.587 12.763 1.00 84.53 C -ATOM 4048 O LYS A 525 11.711 -12.781 12.452 1.00 85.19 O -ATOM 4049 CB LYS A 525 9.956 -15.504 11.384 1.00 94.74 C -ATOM 4050 CG LYS A 525 10.444 -16.625 10.475 1.00102.03 C -ATOM 4051 CD LYS A 525 10.328 -16.227 9.007 1.00105.42 C -ATOM 4052 CE LYS A 525 10.855 -17.315 8.081 1.00112.83 C -ATOM 4053 NZ LYS A 525 10.661 -16.977 6.638 1.00107.84 N -ATOM 4054 N ASP A 526 9.696 -13.193 13.357 1.00 90.72 N -ATOM 4055 CA ASP A 526 9.573 -11.793 13.739 1.00 85.97 C -ATOM 4056 C ASP A 526 10.544 -11.435 14.854 1.00 87.58 C -ATOM 4057 O ASP A 526 10.867 -10.256 15.018 1.00 90.13 O -ATOM 4058 CB ASP A 526 8.132 -11.455 14.131 1.00 85.51 C -ATOM 4059 CG ASP A 526 7.544 -12.440 15.114 1.00 91.18 C -ATOM 4060 OD1 ASP A 526 8.231 -13.423 15.461 1.00100.02 O -ATOM 4061 OD2 ASP A 526 6.390 -12.228 15.539 1.00 83.37 O -ATOM 4062 N ALA A 527 11.055 -12.427 15.589 1.00 82.26 N -ATOM 4063 CA ALA A 527 12.194 -12.181 16.467 1.00 78.75 C -ATOM 4064 C ALA A 527 13.401 -11.712 15.665 1.00 81.40 C -ATOM 4065 O ALA A 527 14.074 -10.746 16.041 1.00 80.56 O -ATOM 4066 CB ALA A 527 12.537 -13.445 17.258 1.00 81.52 C -ATOM 4067 N VAL A 528 13.692 -12.396 14.555 1.00 85.67 N -ATOM 4068 CA VAL A 528 14.820 -12.016 13.706 1.00 76.24 C -ATOM 4069 C VAL A 528 14.594 -10.631 13.113 1.00 74.09 C -ATOM 4070 O VAL A 528 15.515 -9.805 13.039 1.00 76.68 O -ATOM 4071 CB VAL A 528 15.037 -13.082 12.613 1.00 72.75 C -ATOM 4072 CG1 VAL A 528 16.049 -12.606 11.590 1.00 81.44 C -ATOM 4073 CG2 VAL A 528 15.495 -14.398 13.233 1.00 73.12 C -ATOM 4074 N ASN A 529 13.363 -10.354 12.688 1.00 75.77 N -ATOM 4075 CA ASN A 529 13.045 -9.024 12.171 1.00 79.17 C -ATOM 4076 C ASN A 529 13.256 -7.951 13.235 1.00 84.19 C -ATOM 4077 O ASN A 529 13.862 -6.901 12.968 1.00 90.89 O -ATOM 4078 CB ASN A 529 11.609 -9.000 11.655 1.00 84.26 C -ATOM 4079 CG ASN A 529 11.477 -9.662 10.308 1.00 84.93 C -ATOM 4080 OD1 ASN A 529 12.323 -9.471 9.434 1.00102.90 O -ATOM 4081 ND2 ASN A 529 10.430 -10.458 10.133 1.00 91.61 N -ATOM 4082 N TRP A 530 12.772 -8.203 14.453 1.00 77.61 N -ATOM 4083 CA TRP A 530 13.012 -7.292 15.565 1.00 74.88 C -ATOM 4084 C TRP A 530 14.506 -7.064 15.773 1.00 74.06 C -ATOM 4085 O TRP A 530 14.957 -5.921 15.911 1.00 73.43 O -ATOM 4086 CB TRP A 530 12.350 -7.848 16.828 1.00 73.47 C -ATOM 4087 CG TRP A 530 12.904 -7.301 18.091 1.00 66.41 C -ATOM 4088 CD1 TRP A 530 12.702 -6.053 18.602 1.00 62.43 C -ATOM 4089 CD2 TRP A 530 13.756 -7.985 19.019 1.00 63.52 C -ATOM 4090 NE1 TRP A 530 13.382 -5.915 19.790 1.00 64.24 N -ATOM 4091 CE2 TRP A 530 14.036 -7.087 20.068 1.00 59.60 C -ATOM 4092 CE3 TRP A 530 14.311 -9.269 19.063 1.00 66.02 C -ATOM 4093 CZ2 TRP A 530 14.848 -7.430 21.150 1.00 55.90 C -ATOM 4094 CZ3 TRP A 530 15.115 -9.609 20.138 1.00 57.67 C -ATOM 4095 CH2 TRP A 530 15.375 -8.693 21.166 1.00 60.56 C -ATOM 4096 N LEU A 531 15.294 -8.144 15.783 1.00 73.88 N -ATOM 4097 CA LEU A 531 16.744 -8.001 15.902 1.00 71.03 C -ATOM 4098 C LEU A 531 17.295 -7.099 14.807 1.00 76.00 C -ATOM 4099 O LEU A 531 18.196 -6.287 15.053 1.00 71.96 O -ATOM 4100 CB LEU A 531 17.419 -9.371 15.856 1.00 65.59 C -ATOM 4101 CG LEU A 531 17.948 -9.891 17.191 1.00 65.38 C -ATOM 4102 CD1 LEU A 531 18.908 -11.052 16.974 1.00 71.97 C -ATOM 4103 CD2 LEU A 531 18.619 -8.765 17.963 1.00 65.61 C -ATOM 4104 N GLY A 532 16.760 -7.229 13.591 1.00 72.21 N -ATOM 4105 CA GLY A 532 17.095 -6.290 12.536 1.00 69.41 C -ATOM 4106 C GLY A 532 16.762 -4.855 12.897 1.00 71.25 C -ATOM 4107 O GLY A 532 17.470 -3.927 12.494 1.00 74.94 O -ATOM 4108 N TYR A 533 15.690 -4.650 13.666 1.00 76.43 N -ATOM 4109 CA TYR A 533 15.348 -3.295 14.096 1.00 75.70 C -ATOM 4110 C TYR A 533 16.351 -2.704 15.083 1.00 71.00 C -ATOM 4111 O TYR A 533 16.282 -1.501 15.356 1.00 70.57 O -ATOM 4112 CB TYR A 533 13.944 -3.263 14.719 1.00 73.44 C -ATOM 4113 CG TYR A 533 12.826 -3.109 13.708 1.00 81.77 C -ATOM 4114 CD1 TYR A 533 12.398 -4.193 12.950 1.00 81.53 C -ATOM 4115 CD2 TYR A 533 12.202 -1.880 13.508 1.00 74.62 C -ATOM 4116 CE1 TYR A 533 11.387 -4.062 12.022 1.00 79.41 C -ATOM 4117 CE2 TYR A 533 11.188 -1.739 12.579 1.00 74.14 C -ATOM 4118 CZ TYR A 533 10.785 -2.836 11.840 1.00 77.81 C -ATOM 4119 OH TYR A 533 9.778 -2.717 10.910 1.00 73.66 O -ATOM 4120 N ALA A 534 17.282 -3.501 15.606 1.00 69.03 N -ATOM 4121 CA ALA A 534 18.163 -3.062 16.679 1.00 65.81 C -ATOM 4122 C ALA A 534 19.430 -2.399 16.139 1.00 72.42 C -ATOM 4123 O ALA A 534 19.781 -2.519 14.964 1.00 80.78 O -ATOM 4124 CB ALA A 534 18.535 -4.242 17.577 1.00 66.46 C -ATOM 4125 N TYR A 535 20.123 -1.687 17.035 1.00 69.04 N -ATOM 4126 CA TYR A 535 21.409 -1.079 16.701 1.00 71.42 C -ATOM 4127 C TYR A 535 22.481 -2.135 16.462 1.00 73.26 C -ATOM 4128 O TYR A 535 23.432 -1.899 15.703 1.00 75.02 O -ATOM 4129 CB TYR A 535 21.832 -0.135 17.829 1.00 74.87 C -ATOM 4130 CG TYR A 535 23.027 0.742 17.534 1.00 71.71 C -ATOM 4131 CD1 TYR A 535 24.324 0.293 17.766 1.00 82.50 C -ATOM 4132 CD2 TYR A 535 22.858 2.034 17.056 1.00 72.36 C -ATOM 4133 CE1 TYR A 535 25.421 1.105 17.505 1.00 86.78 C -ATOM 4134 CE2 TYR A 535 23.945 2.848 16.794 1.00 77.24 C -ATOM 4135 CZ TYR A 535 25.221 2.382 17.020 1.00 82.08 C -ATOM 4136 OH TYR A 535 26.297 3.198 16.758 1.00 82.39 O -ATOM 4137 N LEU A 536 22.339 -3.298 17.105 1.00 72.38 N -ATOM 4138 CA LEU A 536 23.281 -4.393 16.908 1.00 70.18 C -ATOM 4139 C LEU A 536 23.353 -4.809 15.444 1.00 76.30 C -ATOM 4140 O LEU A 536 24.432 -5.129 14.939 1.00 79.46 O -ATOM 4141 CB LEU A 536 22.878 -5.582 17.777 1.00 67.63 C -ATOM 4142 CG LEU A 536 23.830 -6.773 17.750 1.00 69.25 C -ATOM 4143 CD1 LEU A 536 25.152 -6.388 18.389 1.00 68.76 C -ATOM 4144 CD2 LEU A 536 23.213 -7.978 18.444 1.00 75.41 C -ATOM 4145 N TYR A 537 22.216 -4.805 14.745 1.00 74.89 N -ATOM 4146 CA TYR A 537 22.199 -5.198 13.336 1.00 72.94 C -ATOM 4147 C TYR A 537 23.062 -4.267 12.492 1.00 72.15 C -ATOM 4148 O TYR A 537 23.965 -4.715 11.771 1.00 68.20 O -ATOM 4149 CB TYR A 537 20.759 -5.208 12.824 1.00 72.22 C -ATOM 4150 CG TYR A 537 20.614 -5.539 11.360 1.00 64.45 C -ATOM 4151 CD1 TYR A 537 20.729 -6.849 10.911 1.00 71.23 C -ATOM 4152 CD2 TYR A 537 20.338 -4.548 10.429 1.00 64.34 C -ATOM 4153 CE1 TYR A 537 20.589 -7.161 9.573 1.00 75.06 C -ATOM 4154 CE2 TYR A 537 20.193 -4.852 9.087 1.00 77.78 C -ATOM 4155 CZ TYR A 537 20.322 -6.160 8.665 1.00 77.49 C -ATOM 4156 OH TYR A 537 20.179 -6.470 7.332 1.00 76.86 O -ATOM 4157 N ILE A 538 22.794 -2.961 12.572 1.00 69.86 N -ATOM 4158 CA ILE A 538 23.563 -1.988 11.804 1.00 67.32 C -ATOM 4159 C ILE A 538 25.040 -2.066 12.169 1.00 79.55 C -ATOM 4160 O ILE A 538 25.912 -2.064 11.292 1.00 82.31 O -ATOM 4161 CB ILE A 538 23.000 -0.570 12.019 1.00 65.80 C -ATOM 4162 CG1 ILE A 538 21.720 -0.361 11.205 1.00 75.86 C -ATOM 4163 CG2 ILE A 538 24.029 0.477 11.641 1.00 77.42 C -ATOM 4164 CD1 ILE A 538 20.472 -0.964 11.819 1.00 82.84 C -ATOM 4165 N ARG A 539 25.344 -2.156 13.466 1.00 93.01 N -ATOM 4166 CA ARG A 539 26.741 -2.149 13.889 1.00 84.06 C -ATOM 4167 C ARG A 539 27.471 -3.422 13.463 1.00 86.31 C -ATOM 4168 O ARG A 539 28.669 -3.373 13.163 1.00 88.48 O -ATOM 4169 CB ARG A 539 26.820 -1.946 15.402 1.00 85.06 C -ATOM 4170 CG ARG A 539 28.007 -1.120 15.861 1.00 94.70 C -ATOM 4171 CD ARG A 539 28.160 0.152 15.055 1.00 98.99 C -ATOM 4172 NE ARG A 539 29.562 0.541 14.950 1.00101.15 N -ATOM 4173 CZ ARG A 539 30.429 -0.030 14.125 1.00 96.60 C -ATOM 4174 NH1 ARG A 539 30.067 -1.009 13.314 1.00 94.56 N -ATOM 4175 NH2 ARG A 539 31.690 0.390 14.117 1.00 99.66 N -ATOM 4176 N MET A 540 26.773 -4.562 13.421 1.00 78.44 N -ATOM 4177 CA MET A 540 27.366 -5.785 12.886 1.00 74.94 C -ATOM 4178 C MET A 540 27.591 -5.676 11.387 1.00 75.04 C -ATOM 4179 O MET A 540 28.581 -6.197 10.864 1.00 80.12 O -ATOM 4180 CB MET A 540 26.467 -6.987 13.181 1.00 73.35 C -ATOM 4181 CG MET A 540 26.493 -7.492 14.607 1.00 73.73 C -ATOM 4182 SD MET A 540 25.076 -8.559 14.971 1.00 77.61 S -ATOM 4183 CE MET A 540 25.043 -9.581 13.506 1.00 79.03 C -ATOM 4184 N LEU A 541 26.667 -5.021 10.677 1.00 79.00 N -ATOM 4185 CA LEU A 541 26.779 -4.924 9.224 1.00 74.75 C -ATOM 4186 C LEU A 541 28.011 -4.138 8.794 1.00 73.71 C -ATOM 4187 O LEU A 541 28.566 -4.398 7.720 1.00 72.57 O -ATOM 4188 CB LEU A 541 25.526 -4.271 8.638 1.00 68.96 C -ATOM 4189 CG LEU A 541 24.326 -5.166 8.334 1.00 65.73 C -ATOM 4190 CD1 LEU A 541 23.260 -4.361 7.616 1.00 71.92 C -ATOM 4191 CD2 LEU A 541 24.744 -6.362 7.501 1.00 69.82 C -ATOM 4192 N ARG A 542 28.456 -3.183 9.612 1.00 75.10 N -ATOM 4193 CA ARG A 542 29.477 -2.223 9.211 1.00 78.34 C -ATOM 4194 C ARG A 542 30.788 -2.396 9.976 1.00 76.18 C -ATOM 4195 O ARG A 542 31.634 -1.494 9.961 1.00 72.09 O -ATOM 4196 CB ARG A 542 28.934 -0.803 9.371 1.00 73.65 C -ATOM 4197 CG ARG A 542 27.653 -0.571 8.580 1.00 64.17 C -ATOM 4198 CD ARG A 542 27.160 0.858 8.690 1.00 70.26 C -ATOM 4199 NE ARG A 542 25.947 1.069 7.908 1.00 84.70 N -ATOM 4200 CZ ARG A 542 25.282 2.215 7.848 1.00 81.55 C -ATOM 4201 NH1 ARG A 542 25.674 3.278 8.531 1.00 86.95 N -ATOM 4202 NH2 ARG A 542 24.198 2.296 7.081 1.00 78.96 N -ATOM 4203 N SER A 543 30.971 -3.537 10.644 1.00 74.83 N -ATOM 4204 CA SER A 543 32.208 -3.902 11.328 1.00 78.03 C -ATOM 4205 C SER A 543 32.147 -5.353 11.795 1.00 83.87 C -ATOM 4206 O SER A 543 32.433 -5.630 12.968 1.00 80.62 O -ATOM 4207 CB SER A 543 32.466 -2.991 12.532 1.00 75.95 C -ATOM 4208 OG SER A 543 32.679 -1.646 12.136 1.00 79.51 O -ATOM 4209 N PRO A 544 31.808 -6.306 10.918 1.00 87.24 N -ATOM 4210 CA PRO A 544 31.503 -7.666 11.398 1.00 94.16 C -ATOM 4211 C PRO A 544 32.649 -8.352 12.126 1.00 97.64 C -ATOM 4212 O PRO A 544 32.392 -9.251 12.937 1.00 95.40 O -ATOM 4213 CB PRO A 544 31.131 -8.416 10.111 1.00 88.22 C -ATOM 4214 CG PRO A 544 31.775 -7.645 9.020 1.00 84.02 C -ATOM 4215 CD PRO A 544 31.727 -6.215 9.449 1.00 72.33 C -ATOM 4216 N THR A 545 33.899 -7.951 11.884 1.00126.62 N -ATOM 4217 CA THR A 545 35.027 -8.659 12.483 1.00129.39 C -ATOM 4218 C THR A 545 35.001 -8.576 14.006 1.00129.79 C -ATOM 4219 O THR A 545 35.269 -9.571 14.689 1.00137.83 O -ATOM 4220 CB THR A 545 36.345 -8.113 11.936 1.00132.07 C -ATOM 4221 OG1 THR A 545 36.288 -6.681 11.888 1.00145.27 O -ATOM 4222 CG2 THR A 545 36.608 -8.661 10.541 1.00134.11 C -ATOM 4223 N LEU A 546 34.681 -7.405 14.560 1.00110.32 N -ATOM 4224 CA LEU A 546 34.602 -7.289 16.012 1.00 97.94 C -ATOM 4225 C LEU A 546 33.296 -7.836 16.573 1.00 90.19 C -ATOM 4226 O LEU A 546 33.101 -7.800 17.792 1.00 98.90 O -ATOM 4227 CB LEU A 546 34.811 -5.831 16.456 1.00 86.39 C -ATOM 4228 CG LEU A 546 33.817 -4.702 16.166 1.00 75.43 C -ATOM 4229 CD1 LEU A 546 32.768 -4.609 17.244 1.00 90.82 C -ATOM 4230 CD2 LEU A 546 34.539 -3.374 16.049 1.00 77.31 C -ATOM 4231 N TYR A 547 32.409 -8.352 15.724 1.00 89.93 N -ATOM 4232 CA TYR A 547 31.179 -8.986 16.174 1.00 77.71 C -ATOM 4233 C TYR A 547 31.178 -10.490 15.942 1.00 85.54 C -ATOM 4234 O TYR A 547 30.131 -11.129 16.087 1.00 84.40 O -ATOM 4235 CB TYR A 547 29.973 -8.347 15.488 1.00 76.73 C -ATOM 4236 CG TYR A 547 29.584 -7.022 16.090 1.00 79.70 C -ATOM 4237 CD1 TYR A 547 28.913 -6.966 17.303 1.00 84.03 C -ATOM 4238 CD2 TYR A 547 29.880 -5.828 15.448 1.00 81.57 C -ATOM 4239 CE1 TYR A 547 28.553 -5.764 17.862 1.00 81.91 C -ATOM 4240 CE2 TYR A 547 29.518 -4.615 16.000 1.00 85.50 C -ATOM 4241 CZ TYR A 547 28.857 -4.593 17.210 1.00 81.66 C -ATOM 4242 OH TYR A 547 28.490 -3.399 17.778 1.00 83.21 O -ATOM 4243 N GLY A 548 32.321 -11.068 15.582 1.00 91.76 N -ATOM 4244 CA GLY A 548 32.447 -12.500 15.413 1.00 91.21 C -ATOM 4245 C GLY A 548 32.121 -13.033 14.036 1.00 96.88 C -ATOM 4246 O GLY A 548 32.034 -14.256 13.872 1.00 99.07 O -ATOM 4247 N ILE A 549 31.950 -12.166 13.041 1.00 97.84 N -ATOM 4248 CA ILE A 549 31.526 -12.564 11.704 1.00100.43 C -ATOM 4249 C ILE A 549 32.701 -12.427 10.746 1.00102.28 C -ATOM 4250 O ILE A 549 33.463 -11.456 10.819 1.00106.66 O -ATOM 4251 CB ILE A 549 30.330 -11.716 11.226 1.00105.19 C -ATOM 4252 CG1 ILE A 549 29.268 -11.621 12.327 1.00 95.81 C -ATOM 4253 CG2 ILE A 549 29.741 -12.296 9.948 1.00100.87 C -ATOM 4254 CD1 ILE A 549 28.323 -10.445 12.167 1.00 88.96 C -ATOM 4255 N SER A 550 32.844 -13.396 9.848 1.00108.63 N -ATOM 4256 CA SER A 550 33.870 -13.339 8.818 1.00116.57 C -ATOM 4257 C SER A 550 33.353 -12.583 7.598 1.00113.41 C -ATOM 4258 O SER A 550 32.148 -12.410 7.406 1.00118.91 O -ATOM 4259 CB SER A 550 34.316 -14.744 8.411 1.00122.00 C -ATOM 4260 OG SER A 550 33.356 -15.364 7.573 1.00118.11 O -ATOM 4261 N HIS A 551 34.291 -12.130 6.763 1.00121.47 N -ATOM 4262 CA HIS A 551 33.912 -11.386 5.566 1.00128.34 C -ATOM 4263 C HIS A 551 33.251 -12.273 4.516 1.00125.06 C -ATOM 4264 O HIS A 551 32.563 -11.754 3.629 1.00118.79 O -ATOM 4265 CB HIS A 551 35.134 -10.682 4.971 1.00131.44 C -ATOM 4266 CG HIS A 551 35.586 -9.489 5.757 1.00138.35 C -ATOM 4267 ND1 HIS A 551 35.978 -8.310 5.159 1.00144.89 N -ATOM 4268 CD2 HIS A 551 35.712 -9.292 7.091 1.00136.64 C -ATOM 4269 CE1 HIS A 551 36.323 -7.438 6.090 1.00145.26 C -ATOM 4270 NE2 HIS A 551 36.172 -8.009 7.271 1.00140.77 N -ATOM 4271 N ASP A 552 33.433 -13.594 4.600 1.00121.94 N -ATOM 4272 CA ASP A 552 32.801 -14.498 3.644 1.00121.40 C -ATOM 4273 C ASP A 552 31.373 -14.844 4.058 1.00123.79 C -ATOM 4274 O ASP A 552 30.475 -14.913 3.208 1.00124.20 O -ATOM 4275 CB ASP A 552 33.643 -15.767 3.491 1.00128.69 C -ATOM 4276 CG ASP A 552 34.961 -15.511 2.774 1.00135.52 C -ATOM 4277 OD1 ASP A 552 35.149 -14.392 2.251 1.00133.47 O -ATOM 4278 OD2 ASP A 552 35.809 -16.429 2.733 1.00140.30 O -ATOM 4279 N ASP A 553 31.147 -15.068 5.357 1.00125.56 N -ATOM 4280 CA ASP A 553 29.790 -15.298 5.845 1.00116.90 C -ATOM 4281 C ASP A 553 28.899 -14.087 5.604 1.00110.16 C -ATOM 4282 O ASP A 553 27.688 -14.238 5.405 1.00102.16 O -ATOM 4283 CB ASP A 553 29.818 -15.657 7.331 1.00116.08 C -ATOM 4284 CG ASP A 553 30.412 -17.029 7.586 1.00124.36 C -ATOM 4285 OD1 ASP A 553 30.956 -17.626 6.631 1.00127.30 O -ATOM 4286 OD2 ASP A 553 30.330 -17.516 8.735 1.00126.43 O -ATOM 4287 N LEU A 554 29.478 -12.883 5.615 1.00112.33 N -ATOM 4288 CA LEU A 554 28.724 -11.694 5.230 1.00107.66 C -ATOM 4289 C LEU A 554 28.286 -11.774 3.772 1.00112.95 C -ATOM 4290 O LEU A 554 27.178 -11.348 3.427 1.00112.63 O -ATOM 4291 CB LEU A 554 29.565 -10.440 5.484 1.00104.06 C -ATOM 4292 CG LEU A 554 28.899 -9.059 5.492 1.00 95.62 C -ATOM 4293 CD1 LEU A 554 28.673 -8.514 4.083 1.00105.59 C -ATOM 4294 CD2 LEU A 554 27.592 -9.099 6.263 1.00 99.48 C -ATOM 4295 N LYS A 555 29.147 -12.305 2.898 1.00122.00 N -ATOM 4296 CA LYS A 555 28.733 -12.561 1.521 1.00121.23 C -ATOM 4297 C LYS A 555 27.598 -13.574 1.477 1.00122.35 C -ATOM 4298 O LYS A 555 26.647 -13.421 0.700 1.00121.24 O -ATOM 4299 CB LYS A 555 29.922 -13.048 0.688 1.00130.14 C -ATOM 4300 CG LYS A 555 29.545 -13.715 -0.640 1.00145.82 C -ATOM 4301 CD LYS A 555 29.475 -15.241 -0.527 1.00145.50 C -ATOM 4302 CE LYS A 555 28.660 -15.844 -1.663 1.00143.14 C -ATOM 4303 NZ LYS A 555 28.339 -17.281 -1.426 1.00142.78 N -ATOM 4304 N GLY A 556 27.688 -14.622 2.298 1.00120.42 N -ATOM 4305 CA GLY A 556 26.628 -15.620 2.329 1.00119.09 C -ATOM 4306 C GLY A 556 25.285 -15.036 2.729 1.00110.29 C -ATOM 4307 O GLY A 556 24.273 -15.249 2.056 1.00100.16 O -ATOM 4308 N ASP A 557 25.258 -14.289 3.837 1.00114.79 N -ATOM 4309 CA ASP A 557 24.046 -13.653 4.354 1.00106.70 C -ATOM 4310 C ASP A 557 24.317 -12.161 4.492 1.00 96.19 C -ATOM 4311 O ASP A 557 24.682 -11.684 5.577 1.00 96.50 O -ATOM 4312 CB ASP A 557 23.618 -14.253 5.693 1.00 93.55 C -ATOM 4313 CG ASP A 557 23.570 -15.763 5.663 1.00101.15 C -ATOM 4314 OD1 ASP A 557 23.026 -16.330 4.691 1.00124.23 O -ATOM 4315 OD2 ASP A 557 24.088 -16.385 6.610 1.00108.98 O -ATOM 4316 N PRO A 558 24.157 -11.395 3.412 1.00 91.72 N -ATOM 4317 CA PRO A 558 24.308 -9.935 3.523 1.00 89.70 C -ATOM 4318 C PRO A 558 23.362 -9.322 4.534 1.00 93.16 C -ATOM 4319 O PRO A 558 23.715 -8.332 5.186 1.00 89.90 O -ATOM 4320 CB PRO A 558 24.012 -9.443 2.100 1.00 83.84 C -ATOM 4321 CG PRO A 558 24.228 -10.643 1.228 1.00 97.36 C -ATOM 4322 CD PRO A 558 23.838 -11.825 2.043 1.00 93.18 C -ATOM 4323 N LEU A 559 22.166 -9.883 4.685 1.00 90.44 N -ATOM 4324 CA LEU A 559 21.218 -9.439 5.694 1.00 89.89 C -ATOM 4325 C LEU A 559 21.397 -10.161 7.022 1.00 87.00 C -ATOM 4326 O LEU A 559 20.620 -9.917 7.952 1.00 79.62 O -ATOM 4327 CB LEU A 559 19.787 -9.625 5.185 1.00 88.78 C -ATOM 4328 CG LEU A 559 19.487 -8.958 3.843 1.00 74.41 C -ATOM 4329 CD1 LEU A 559 18.035 -9.178 3.472 1.00 78.68 C -ATOM 4330 CD2 LEU A 559 19.820 -7.471 3.883 1.00 68.90 C -ATOM 4331 N LEU A 560 22.395 -11.042 7.124 1.00 89.04 N -ATOM 4332 CA LEU A 560 22.749 -11.706 8.379 1.00 89.77 C -ATOM 4333 C LEU A 560 21.575 -12.512 8.933 1.00 85.81 C -ATOM 4334 O LEU A 560 21.249 -12.450 10.120 1.00 89.19 O -ATOM 4335 CB LEU A 560 23.262 -10.691 9.406 1.00 84.57 C -ATOM 4336 CG LEU A 560 24.648 -10.114 9.106 1.00 83.76 C -ATOM 4337 CD1 LEU A 560 24.960 -8.924 10.002 1.00 76.97 C -ATOM 4338 CD2 LEU A 560 25.707 -11.200 9.258 1.00 79.16 C -ATOM 4339 N ASP A 561 20.930 -13.275 8.049 1.00 85.72 N -ATOM 4340 CA ASP A 561 19.849 -14.152 8.486 1.00 85.85 C -ATOM 4341 C ASP A 561 20.356 -15.192 9.476 1.00 86.30 C -ATOM 4342 O ASP A 561 19.741 -15.420 10.524 1.00 90.75 O -ATOM 4343 CB ASP A 561 19.198 -14.832 7.280 1.00 88.35 C -ATOM 4344 CG ASP A 561 18.231 -13.922 6.541 1.00 87.50 C -ATOM 4345 OD1 ASP A 561 18.056 -12.757 6.964 1.00 81.81 O -ATOM 4346 OD2 ASP A 561 17.640 -14.379 5.538 1.00 97.19 O -ATOM 4347 N GLN A 562 21.493 -15.823 9.165 1.00 91.42 N -ATOM 4348 CA GLN A 562 21.970 -16.934 9.983 1.00 92.76 C -ATOM 4349 C GLN A 562 22.385 -16.475 11.373 1.00 94.87 C -ATOM 4350 O GLN A 562 22.075 -17.140 12.366 1.00 91.46 O -ATOM 4351 CB GLN A 562 23.132 -17.641 9.289 1.00 93.73 C -ATOM 4352 CG GLN A 562 23.578 -18.909 9.990 1.00 94.85 C -ATOM 4353 CD GLN A 562 22.452 -19.913 10.140 1.00 99.64 C -ATOM 4354 OE1 GLN A 562 22.334 -20.578 11.169 1.00108.47 O -ATOM 4355 NE2 GLN A 562 21.619 -20.031 9.110 1.00 92.23 N -ATOM 4356 N ARG A 563 23.095 -15.348 11.469 1.00 94.07 N -ATOM 4357 CA ARG A 563 23.561 -14.887 12.774 1.00 90.12 C -ATOM 4358 C ARG A 563 22.394 -14.465 13.659 1.00 91.09 C -ATOM 4359 O ARG A 563 22.352 -14.814 14.846 1.00 90.78 O -ATOM 4360 CB ARG A 563 24.565 -13.746 12.596 1.00 82.58 C -ATOM 4361 CG ARG A 563 24.980 -13.037 13.877 1.00 78.92 C -ATOM 4362 CD ARG A 563 25.440 -13.996 14.958 1.00 88.19 C -ATOM 4363 NE ARG A 563 26.416 -14.966 14.479 1.00 90.68 N -ATOM 4364 CZ ARG A 563 27.728 -14.780 14.501 1.00 89.88 C -ATOM 4365 NH1 ARG A 563 28.258 -13.648 14.937 1.00 87.39 N -ATOM 4366 NH2 ARG A 563 28.528 -15.754 14.078 1.00 90.75 N -ATOM 4367 N ARG A 564 21.431 -13.727 13.100 1.00 85.95 N -ATOM 4368 CA ARG A 564 20.268 -13.329 13.887 1.00 81.46 C -ATOM 4369 C ARG A 564 19.441 -14.541 14.297 1.00 78.46 C -ATOM 4370 O ARG A 564 18.936 -14.603 15.424 1.00 92.24 O -ATOM 4371 CB ARG A 564 19.420 -12.329 13.102 1.00 78.03 C -ATOM 4372 CG ARG A 564 20.172 -11.064 12.709 1.00 79.94 C -ATOM 4373 CD ARG A 564 19.258 -10.031 12.062 1.00 78.61 C -ATOM 4374 NE ARG A 564 18.519 -10.577 10.929 1.00 80.56 N -ATOM 4375 CZ ARG A 564 17.761 -9.860 10.110 1.00 77.62 C -ATOM 4376 NH1 ARG A 564 17.644 -8.549 10.244 1.00 74.93 N -ATOM 4377 NH2 ARG A 564 17.106 -10.474 9.128 1.00 83.23 N -ATOM 4378 N LEU A 565 19.316 -15.528 13.406 1.00 84.24 N -ATOM 4379 CA LEU A 565 18.582 -16.742 13.746 1.00 85.40 C -ATOM 4380 C LEU A 565 19.291 -17.531 14.839 1.00 88.78 C -ATOM 4381 O LEU A 565 18.646 -18.021 15.770 1.00 95.13 O -ATOM 4382 CB LEU A 565 18.392 -17.608 12.503 1.00 93.41 C -ATOM 4383 CG LEU A 565 17.563 -18.876 12.713 1.00 97.43 C -ATOM 4384 CD1 LEU A 565 16.094 -18.523 12.928 1.00 89.34 C -ATOM 4385 CD2 LEU A 565 17.737 -19.840 11.547 1.00 99.58 C -ATOM 4386 N ASP A 566 20.617 -17.666 14.745 1.00 98.98 N -ATOM 4387 CA ASP A 566 21.371 -18.348 15.792 1.00 99.29 C -ATOM 4388 C ASP A 566 21.238 -17.624 17.122 1.00 98.91 C -ATOM 4389 O ASP A 566 21.084 -18.260 18.171 1.00111.19 O -ATOM 4390 CB ASP A 566 22.845 -18.460 15.399 1.00103.35 C -ATOM 4391 CG ASP A 566 23.115 -19.619 14.461 1.00110.54 C -ATOM 4392 OD1 ASP A 566 22.307 -20.572 14.443 1.00110.78 O -ATOM 4393 OD2 ASP A 566 24.144 -19.581 13.751 1.00105.77 O -ATOM 4394 N LEU A 567 21.281 -16.291 17.097 1.00 92.74 N -ATOM 4395 CA LEU A 567 21.179 -15.520 18.331 1.00 98.07 C -ATOM 4396 C LEU A 567 19.809 -15.691 18.981 1.00 88.57 C -ATOM 4397 O LEU A 567 19.712 -15.958 20.189 1.00 94.10 O -ATOM 4398 CB LEU A 567 21.476 -14.046 18.047 1.00 98.44 C -ATOM 4399 CG LEU A 567 22.825 -13.546 18.572 1.00 89.04 C -ATOM 4400 CD1 LEU A 567 23.941 -14.486 18.160 1.00 92.62 C -ATOM 4401 CD2 LEU A 567 23.109 -12.129 18.097 1.00 79.90 C -ATOM 4402 N VAL A 568 18.735 -15.548 18.198 1.00 87.14 N -ATOM 4403 CA VAL A 568 17.406 -15.710 18.780 1.00 89.63 C -ATOM 4404 C VAL A 568 17.172 -17.158 19.192 1.00 91.62 C -ATOM 4405 O VAL A 568 16.445 -17.420 20.156 1.00 92.28 O -ATOM 4406 CB VAL A 568 16.307 -15.208 17.822 1.00 84.08 C -ATOM 4407 CG1 VAL A 568 16.554 -13.756 17.439 1.00 76.67 C -ATOM 4408 CG2 VAL A 568 16.204 -16.093 16.593 1.00 93.36 C -ATOM 4409 N HIS A 569 17.813 -18.118 18.517 1.00 85.55 N -ATOM 4410 CA HIS A 569 17.680 -19.514 18.918 1.00 90.47 C -ATOM 4411 C HIS A 569 18.358 -19.771 20.257 1.00 96.49 C -ATOM 4412 O HIS A 569 17.808 -20.475 21.113 1.00100.04 O -ATOM 4413 CB HIS A 569 18.264 -20.424 17.840 1.00 94.14 C -ATOM 4414 CG HIS A 569 18.320 -21.866 18.235 1.00 98.21 C -ATOM 4415 ND1 HIS A 569 17.249 -22.526 18.798 1.00101.80 N -ATOM 4416 CD2 HIS A 569 19.318 -22.777 18.145 1.00104.74 C -ATOM 4417 CE1 HIS A 569 17.584 -23.780 19.040 1.00106.63 C -ATOM 4418 NE2 HIS A 569 18.835 -23.959 18.653 1.00108.36 N -ATOM 4419 N THR A 570 19.551 -19.209 20.458 1.00 88.87 N -ATOM 4420 CA THR A 570 20.220 -19.349 21.747 1.00 94.27 C -ATOM 4421 C THR A 570 19.405 -18.701 22.858 1.00 90.30 C -ATOM 4422 O THR A 570 19.223 -19.284 23.936 1.00 90.06 O -ATOM 4423 CB THR A 570 21.619 -18.740 21.687 1.00 93.93 C -ATOM 4424 OG1 THR A 570 21.530 -17.366 21.289 1.00 94.22 O -ATOM 4425 CG2 THR A 570 22.468 -19.490 20.699 1.00 91.44 C -ATOM 4426 N ALA A 571 18.911 -17.483 22.615 1.00 90.17 N -ATOM 4427 CA ALA A 571 18.092 -16.819 23.623 1.00 88.01 C -ATOM 4428 C ALA A 571 16.836 -17.625 23.929 1.00 89.23 C -ATOM 4429 O ALA A 571 16.429 -17.734 25.092 1.00 96.46 O -ATOM 4430 CB ALA A 571 17.731 -15.406 23.167 1.00 81.13 C -ATOM 4431 N ALA A 572 16.218 -18.219 22.903 1.00 89.56 N -ATOM 4432 CA ALA A 572 15.000 -18.989 23.126 1.00 90.54 C -ATOM 4433 C ALA A 572 15.289 -20.280 23.884 1.00 89.55 C -ATOM 4434 O ALA A 572 14.468 -20.721 24.696 1.00 83.36 O -ATOM 4435 CB ALA A 572 14.314 -19.289 21.791 1.00 87.60 C -ATOM 4436 N LEU A 573 16.443 -20.906 23.627 1.00 94.91 N -ATOM 4437 CA LEU A 573 16.831 -22.084 24.398 1.00 95.09 C -ATOM 4438 C LEU A 573 17.096 -21.723 25.855 1.00 89.41 C -ATOM 4439 O LEU A 573 16.751 -22.489 26.765 1.00 87.73 O -ATOM 4440 CB LEU A 573 18.059 -22.743 23.770 1.00100.60 C -ATOM 4441 CG LEU A 573 17.793 -23.966 22.890 1.00103.32 C -ATOM 4442 CD1 LEU A 573 19.104 -24.585 22.445 1.00108.02 C -ATOM 4443 CD2 LEU A 573 16.939 -24.984 23.634 1.00105.68 C -ATOM 4444 N MET A 574 17.702 -20.559 26.094 1.00 85.16 N -ATOM 4445 CA MET A 574 17.885 -20.084 27.462 1.00 84.01 C -ATOM 4446 C MET A 574 16.543 -19.875 28.156 1.00 87.09 C -ATOM 4447 O MET A 574 16.348 -20.305 29.300 1.00 80.10 O -ATOM 4448 CB MET A 574 18.699 -18.791 27.457 1.00 81.45 C -ATOM 4449 CG MET A 574 20.168 -18.991 27.781 1.00 86.46 C -ATOM 4450 SD MET A 574 21.209 -17.676 27.121 1.00107.13 S -ATOM 4451 CE MET A 574 21.956 -18.515 25.722 1.00 94.02 C -ATOM 4452 N LEU A 575 15.602 -19.217 27.473 1.00 92.66 N -ATOM 4453 CA LEU A 575 14.299 -18.942 28.075 1.00 80.29 C -ATOM 4454 C LEU A 575 13.481 -20.215 28.263 1.00 81.19 C -ATOM 4455 O LEU A 575 12.660 -20.289 29.184 1.00 82.71 O -ATOM 4456 CB LEU A 575 13.531 -17.932 27.223 1.00 76.13 C -ATOM 4457 CG LEU A 575 14.228 -16.584 27.006 1.00 72.31 C -ATOM 4458 CD1 LEU A 575 13.433 -15.689 26.073 1.00 76.55 C -ATOM 4459 CD2 LEU A 575 14.480 -15.883 28.325 1.00 79.47 C -ATOM 4460 N ASP A 576 13.682 -21.218 27.405 1.00 81.09 N -ATOM 4461 CA ASP A 576 13.019 -22.502 27.603 1.00 82.22 C -ATOM 4462 C ASP A 576 13.611 -23.240 28.795 1.00 85.57 C -ATOM 4463 O ASP A 576 12.879 -23.869 29.569 1.00 89.15 O -ATOM 4464 CB ASP A 576 13.124 -23.351 26.336 1.00 82.91 C -ATOM 4465 CG ASP A 576 12.100 -24.476 26.293 1.00 88.37 C -ATOM 4466 OD1 ASP A 576 11.696 -24.979 27.360 1.00 98.03 O -ATOM 4467 OD2 ASP A 576 11.693 -24.863 25.180 1.00 97.01 O -ATOM 4468 N LYS A 577 14.935 -23.173 28.961 1.00 85.13 N -ATOM 4469 CA LYS A 577 15.564 -23.777 30.133 1.00 89.94 C -ATOM 4470 C LYS A 577 15.016 -23.175 31.424 1.00 86.34 C -ATOM 4471 O LYS A 577 14.653 -23.901 32.358 1.00 72.08 O -ATOM 4472 CB LYS A 577 17.083 -23.611 30.056 1.00 87.36 C -ATOM 4473 CG LYS A 577 17.809 -23.898 31.364 1.00 87.19 C -ATOM 4474 CD LYS A 577 19.304 -24.097 31.151 1.00 93.19 C -ATOM 4475 CE LYS A 577 19.584 -25.389 30.391 1.00103.45 C -ATOM 4476 NZ LYS A 577 21.041 -25.630 30.178 1.00 96.31 N -ATOM 4477 N ASN A 578 14.933 -21.846 31.488 1.00 83.24 N -ATOM 4478 CA ASN A 578 14.453 -21.163 32.683 1.00 78.97 C -ATOM 4479 C ASN A 578 12.932 -21.086 32.768 1.00 88.44 C -ATOM 4480 O ASN A 578 12.412 -20.499 33.726 1.00 86.17 O -ATOM 4481 CB ASN A 578 15.039 -19.754 32.752 1.00 77.26 C -ATOM 4482 CG ASN A 578 16.514 -19.753 33.053 1.00 78.67 C -ATOM 4483 OD1 ASN A 578 17.216 -18.785 32.763 1.00 78.57 O -ATOM 4484 ND2 ASN A 578 16.998 -20.843 33.636 1.00 83.89 N -ATOM 4485 N ASN A 579 12.216 -21.644 31.792 1.00 92.78 N -ATOM 4486 CA ASN A 579 10.760 -21.770 31.799 1.00 91.46 C -ATOM 4487 C ASN A 579 10.027 -20.434 31.791 1.00 86.29 C -ATOM 4488 O ASN A 579 8.851 -20.380 32.163 1.00 91.52 O -ATOM 4489 CB ASN A 579 10.289 -22.613 32.988 1.00 89.47 C -ATOM 4490 CG ASN A 579 10.798 -24.043 32.922 1.00 94.27 C -ATOM 4491 OD1 ASN A 579 10.649 -24.723 31.903 1.00 99.32 O -ATOM 4492 ND2 ASN A 579 11.412 -24.501 34.004 1.00 86.48 N -ATOM 4493 N LEU A 580 10.683 -19.350 31.369 1.00 75.10 N -ATOM 4494 CA LEU A 580 9.951 -18.114 31.108 1.00 73.77 C -ATOM 4495 C LEU A 580 9.150 -18.204 29.818 1.00 82.50 C -ATOM 4496 O LEU A 580 8.128 -17.523 29.673 1.00 82.13 O -ATOM 4497 CB LEU A 580 10.896 -16.917 31.007 1.00 72.00 C -ATOM 4498 CG LEU A 580 11.588 -16.347 32.239 1.00 77.50 C -ATOM 4499 CD1 LEU A 580 12.719 -17.252 32.618 1.00 79.38 C -ATOM 4500 CD2 LEU A 580 12.102 -14.942 31.951 1.00 71.91 C -ATOM 4501 N VAL A 581 9.615 -19.005 28.863 1.00 81.74 N -ATOM 4502 CA VAL A 581 8.979 -19.135 27.559 1.00 75.47 C -ATOM 4503 C VAL A 581 9.127 -20.581 27.116 1.00 79.89 C -ATOM 4504 O VAL A 581 10.175 -21.197 27.324 1.00 84.80 O -ATOM 4505 CB VAL A 581 9.600 -18.158 26.534 1.00 76.74 C -ATOM 4506 CG1 VAL A 581 9.207 -18.533 25.114 1.00 80.04 C -ATOM 4507 CG2 VAL A 581 9.188 -16.722 26.835 1.00 78.70 C -ATOM 4508 N LYS A 582 8.065 -21.138 26.540 1.00 82.03 N -ATOM 4509 CA LYS A 582 8.143 -22.441 25.895 1.00 88.38 C -ATOM 4510 C LYS A 582 8.461 -22.229 24.421 1.00 91.70 C -ATOM 4511 O LYS A 582 7.739 -21.508 23.721 1.00 89.78 O -ATOM 4512 CB LYS A 582 6.844 -23.226 26.073 1.00 87.01 C -ATOM 4513 CG LYS A 582 6.880 -24.215 27.227 1.00 92.36 C -ATOM 4514 CD LYS A 582 5.577 -24.988 27.353 1.00 96.13 C -ATOM 4515 CE LYS A 582 5.285 -25.798 26.096 1.00102.56 C -ATOM 4516 NZ LYS A 582 4.033 -26.599 26.224 1.00 98.38 N -ATOM 4517 N TYR A 583 9.548 -22.846 23.959 1.00 93.76 N -ATOM 4518 CA TYR A 583 10.048 -22.677 22.600 1.00 97.68 C -ATOM 4519 C TYR A 583 10.244 -24.050 21.979 1.00101.14 C -ATOM 4520 O TYR A 583 10.989 -24.875 22.518 1.00 94.47 O -ATOM 4521 CB TYR A 583 11.359 -21.884 22.598 1.00 95.23 C -ATOM 4522 CG TYR A 583 12.242 -22.113 21.392 1.00 99.62 C -ATOM 4523 CD1 TYR A 583 11.997 -21.460 20.194 1.00100.94 C -ATOM 4524 CD2 TYR A 583 13.335 -22.968 21.458 1.00105.42 C -ATOM 4525 CE1 TYR A 583 12.808 -21.657 19.092 1.00 99.19 C -ATOM 4526 CE2 TYR A 583 14.150 -23.176 20.359 1.00105.46 C -ATOM 4527 CZ TYR A 583 13.881 -22.517 19.180 1.00102.26 C -ATOM 4528 OH TYR A 583 14.688 -22.717 18.086 1.00112.37 O -ATOM 4529 N ASP A 584 9.579 -24.296 20.854 1.00109.10 N -ATOM 4530 CA ASP A 584 9.691 -25.567 20.154 1.00118.37 C -ATOM 4531 C ASP A 584 10.744 -25.468 19.057 1.00124.51 C -ATOM 4532 O ASP A 584 10.854 -24.446 18.373 1.00120.17 O -ATOM 4533 CB ASP A 584 8.345 -26.000 19.564 1.00107.87 C -ATOM 4534 CG ASP A 584 7.816 -25.029 18.531 1.00112.75 C -ATOM 4535 OD1 ASP A 584 8.132 -23.824 18.621 1.00110.38 O -ATOM 4536 OD2 ASP A 584 7.074 -25.475 17.631 1.00117.19 O -ATOM 4537 N LYS A 585 11.522 -26.540 18.901 1.00130.42 N -ATOM 4538 CA LYS A 585 12.630 -26.522 17.953 1.00134.03 C -ATOM 4539 C LYS A 585 12.135 -26.442 16.514 1.00144.16 C -ATOM 4540 O LYS A 585 12.717 -25.727 15.691 1.00142.86 O -ATOM 4541 CB LYS A 585 13.501 -27.763 18.152 1.00146.05 C -ATOM 4542 CG LYS A 585 14.857 -27.706 17.465 1.00155.41 C -ATOM 4543 CD LYS A 585 15.558 -29.056 17.525 1.00151.83 C -ATOM 4544 CE LYS A 585 17.069 -28.907 17.445 1.00150.04 C -ATOM 4545 NZ LYS A 585 17.506 -28.158 16.235 1.00146.36 N -ATOM 4546 N LYS A 586 11.056 -27.155 16.192 1.00137.96 N -ATOM 4547 CA LYS A 586 10.634 -27.304 14.802 1.00133.83 C -ATOM 4548 C LYS A 586 9.988 -26.035 14.254 1.00128.55 C -ATOM 4549 O LYS A 586 10.555 -25.377 13.375 1.00130.85 O -ATOM 4550 CB LYS A 586 9.687 -28.498 14.670 1.00129.09 C -ATOM 4551 CG LYS A 586 10.313 -29.802 15.136 1.00137.01 C -ATOM 4552 CD LYS A 586 9.575 -31.016 14.601 1.00150.18 C -ATOM 4553 CE LYS A 586 10.308 -32.297 14.967 1.00155.78 C -ATOM 4554 NZ LYS A 586 9.672 -33.503 14.372 1.00157.70 N -ATOM 4555 N THR A 587 8.805 -25.679 14.755 1.00123.49 N -ATOM 4556 CA THR A 587 8.080 -24.539 14.205 1.00121.05 C -ATOM 4557 C THR A 587 8.652 -23.197 14.643 1.00121.08 C -ATOM 4558 O THR A 587 8.284 -22.170 14.060 1.00113.72 O -ATOM 4559 CB THR A 587 6.599 -24.610 14.592 1.00116.73 C -ATOM 4560 OG1 THR A 587 6.427 -24.143 15.936 1.00115.16 O -ATOM 4561 CG2 THR A 587 6.095 -26.040 14.494 1.00117.05 C -ATOM 4562 N GLY A 588 9.534 -23.176 15.641 1.00118.38 N -ATOM 4563 CA GLY A 588 10.099 -21.927 16.113 1.00108.42 C -ATOM 4564 C GLY A 588 9.115 -20.998 16.784 1.00101.16 C -ATOM 4565 O GLY A 588 9.370 -19.793 16.860 1.00 90.55 O -ATOM 4566 N ASN A 589 7.996 -21.522 17.276 1.00 94.75 N -ATOM 4567 CA ASN A 589 6.961 -20.707 17.893 1.00 91.48 C -ATOM 4568 C ASN A 589 7.232 -20.526 19.382 1.00 91.87 C -ATOM 4569 O ASN A 589 7.803 -21.397 20.045 1.00 91.94 O -ATOM 4570 CB ASN A 589 5.582 -21.338 17.683 1.00 95.87 C -ATOM 4571 CG ASN A 589 4.469 -20.560 18.371 1.00 98.28 C -ATOM 4572 OD1 ASN A 589 4.060 -19.493 17.907 1.00 94.33 O -ATOM 4573 ND2 ASN A 589 3.970 -21.098 19.482 1.00 96.39 N -ATOM 4574 N PHE A 590 6.818 -19.375 19.901 1.00 93.08 N -ATOM 4575 CA PHE A 590 6.961 -19.040 21.309 1.00 88.65 C -ATOM 4576 C PHE A 590 5.609 -19.123 22.001 1.00 89.08 C -ATOM 4577 O PHE A 590 4.578 -18.786 21.409 1.00 93.81 O -ATOM 4578 CB PHE A 590 7.533 -17.630 21.485 1.00 82.94 C -ATOM 4579 CG PHE A 590 8.922 -17.462 20.943 1.00 81.66 C -ATOM 4580 CD1 PHE A 590 9.828 -18.508 20.971 1.00 77.84 C -ATOM 4581 CD2 PHE A 590 9.322 -16.249 20.405 1.00 82.38 C -ATOM 4582 CE1 PHE A 590 11.107 -18.344 20.477 1.00 81.86 C -ATOM 4583 CE2 PHE A 590 10.601 -16.080 19.911 1.00 82.42 C -ATOM 4584 CZ PHE A 590 11.494 -17.130 19.945 1.00 84.23 C -ATOM 4585 N GLN A 591 5.615 -19.568 23.256 1.00 89.97 N -ATOM 4586 CA GLN A 591 4.429 -19.498 24.100 1.00 84.98 C -ATOM 4587 C GLN A 591 4.817 -18.953 25.466 1.00 79.88 C -ATOM 4588 O GLN A 591 5.705 -19.497 26.132 1.00 76.43 O -ATOM 4589 CB GLN A 591 3.740 -20.862 24.228 1.00 84.39 C -ATOM 4590 CG GLN A 591 2.718 -21.142 23.125 1.00 85.71 C -ATOM 4591 CD GLN A 591 1.502 -20.209 23.169 1.00101.25 C -ATOM 4592 OE1 GLN A 591 1.625 -18.986 23.045 1.00 97.19 O -ATOM 4593 NE2 GLN A 591 0.320 -20.794 23.341 1.00108.52 N -ATOM 4594 N VAL A 592 4.144 -17.876 25.869 1.00 80.49 N -ATOM 4595 CA VAL A 592 4.514 -17.141 27.071 1.00 74.82 C -ATOM 4596 C VAL A 592 4.135 -17.932 28.316 1.00 74.28 C -ATOM 4597 O VAL A 592 3.077 -18.575 28.373 1.00 69.97 O -ATOM 4598 CB VAL A 592 3.840 -15.758 27.063 1.00 69.42 C -ATOM 4599 CG1 VAL A 592 4.253 -14.948 28.276 1.00 70.21 C -ATOM 4600 CG2 VAL A 592 4.179 -15.016 25.783 1.00 73.93 C -ATOM 4601 N THR A 593 5.015 -17.900 29.315 1.00 77.48 N -ATOM 4602 CA THR A 593 4.736 -18.387 30.657 1.00 79.64 C -ATOM 4603 C THR A 593 4.374 -17.203 31.548 1.00 75.33 C -ATOM 4604 O THR A 593 4.827 -16.077 31.324 1.00 69.42 O -ATOM 4605 CB THR A 593 5.948 -19.131 31.238 1.00 77.89 C -ATOM 4606 OG1 THR A 593 6.402 -20.122 30.308 1.00 62.33 O -ATOM 4607 CG2 THR A 593 5.602 -19.812 32.562 1.00 85.59 C -ATOM 4608 N GLU A 594 3.531 -17.460 32.552 1.00 77.37 N -ATOM 4609 CA GLU A 594 3.272 -16.433 33.554 1.00 78.35 C -ATOM 4610 C GLU A 594 4.556 -16.040 34.273 1.00 79.15 C -ATOM 4611 O GLU A 594 4.714 -14.879 34.673 1.00 74.72 O -ATOM 4612 CB GLU A 594 2.219 -16.920 34.551 1.00 80.36 C -ATOM 4613 CG GLU A 594 1.734 -15.850 35.524 1.00 87.29 C -ATOM 4614 CD GLU A 594 0.973 -14.727 34.837 1.00 84.27 C -ATOM 4615 OE1 GLU A 594 0.412 -14.963 33.742 1.00 79.60 O -ATOM 4616 OE2 GLU A 594 0.938 -13.607 35.396 1.00 83.46 O -ATOM 4617 N LEU A 595 5.484 -16.989 34.431 1.00 80.15 N -ATOM 4618 CA LEU A 595 6.815 -16.665 34.936 1.00 78.57 C -ATOM 4619 C LEU A 595 7.489 -15.616 34.060 1.00 73.52 C -ATOM 4620 O LEU A 595 8.016 -14.615 34.560 1.00 64.92 O -ATOM 4621 CB LEU A 595 7.674 -17.931 35.012 1.00 71.95 C -ATOM 4622 CG LEU A 595 7.694 -18.697 36.339 1.00 81.45 C -ATOM 4623 CD1 LEU A 595 8.323 -17.849 37.431 1.00 75.17 C -ATOM 4624 CD2 LEU A 595 6.295 -19.144 36.750 1.00 90.71 C -ATOM 4625 N GLY A 596 7.471 -15.826 32.742 1.00 75.01 N -ATOM 4626 CA GLY A 596 8.075 -14.857 31.842 1.00 73.71 C -ATOM 4627 C GLY A 596 7.351 -13.525 31.842 1.00 72.24 C -ATOM 4628 O GLY A 596 7.979 -12.467 31.741 1.00 72.20 O -ATOM 4629 N ARG A 597 6.021 -13.556 31.955 1.00 70.14 N -ATOM 4630 CA ARG A 597 5.249 -12.317 31.979 1.00 66.82 C -ATOM 4631 C ARG A 597 5.594 -11.487 33.209 1.00 66.02 C -ATOM 4632 O ARG A 597 5.815 -10.271 33.114 1.00 61.58 O -ATOM 4633 CB ARG A 597 3.755 -12.639 31.932 1.00 67.42 C -ATOM 4634 CG ARG A 597 2.876 -11.492 31.454 1.00 66.15 C -ATOM 4635 CD ARG A 597 1.886 -11.979 30.406 1.00 59.11 C -ATOM 4636 NE ARG A 597 1.349 -13.287 30.762 1.00 67.96 N -ATOM 4637 CZ ARG A 597 0.715 -14.092 29.920 1.00 72.05 C -ATOM 4638 NH1 ARG A 597 0.504 -13.746 28.660 1.00 77.38 N -ATOM 4639 NH2 ARG A 597 0.289 -15.278 30.352 1.00 64.62 N -ATOM 4640 N ILE A 598 5.664 -12.138 34.374 1.00 70.23 N -ATOM 4641 CA ILE A 598 6.067 -11.445 35.592 1.00 70.92 C -ATOM 4642 C ILE A 598 7.502 -10.951 35.471 1.00 70.88 C -ATOM 4643 O ILE A 598 7.817 -9.820 35.864 1.00 72.15 O -ATOM 4644 CB ILE A 598 5.882 -12.361 36.817 1.00 75.39 C -ATOM 4645 CG1 ILE A 598 4.394 -12.624 37.059 1.00 79.47 C -ATOM 4646 CG2 ILE A 598 6.526 -11.743 38.056 1.00 65.75 C -ATOM 4647 CD1 ILE A 598 4.117 -13.681 38.095 1.00 74.72 C -ATOM 4648 N ALA A 599 8.392 -11.782 34.919 1.00 69.31 N -ATOM 4649 CA ALA A 599 9.790 -11.387 34.785 1.00 68.45 C -ATOM 4650 C ALA A 599 9.918 -10.117 33.959 1.00 66.34 C -ATOM 4651 O ALA A 599 10.579 -9.157 34.372 1.00 64.65 O -ATOM 4652 CB ALA A 599 10.598 -12.522 34.158 1.00 65.88 C -ATOM 4653 N SER A 600 9.279 -10.096 32.788 1.00 69.17 N -ATOM 4654 CA SER A 600 9.273 -8.900 31.955 1.00 63.96 C -ATOM 4655 C SER A 600 8.710 -7.709 32.719 1.00 68.08 C -ATOM 4656 O SER A 600 9.403 -6.706 32.926 1.00 65.59 O -ATOM 4657 CB SER A 600 8.468 -9.152 30.681 1.00 62.92 C -ATOM 4658 OG SER A 600 8.240 -7.937 29.986 1.00 70.42 O -ATOM 4659 N HIS A 601 7.456 -7.817 33.178 1.00 73.49 N -ATOM 4660 CA HIS A 601 6.787 -6.672 33.791 1.00 70.40 C -ATOM 4661 C HIS A 601 7.541 -6.138 35.005 1.00 68.97 C -ATOM 4662 O HIS A 601 7.430 -4.950 35.327 1.00 66.88 O -ATOM 4663 CB HIS A 601 5.360 -7.050 34.180 1.00 73.85 C -ATOM 4664 CG HIS A 601 4.426 -7.163 33.015 1.00 70.42 C -ATOM 4665 ND1 HIS A 601 4.015 -8.375 32.502 1.00 61.75 N -ATOM 4666 CD2 HIS A 601 3.826 -6.211 32.261 1.00 74.10 C -ATOM 4667 CE1 HIS A 601 3.201 -8.164 31.483 1.00 69.04 C -ATOM 4668 NE2 HIS A 601 3.070 -6.861 31.315 1.00 76.51 N -ATOM 4669 N TYR A 602 8.316 -6.982 35.683 1.00 71.00 N -ATOM 4670 CA TYR A 602 9.056 -6.556 36.864 1.00 75.16 C -ATOM 4671 C TYR A 602 10.559 -6.498 36.630 1.00 70.08 C -ATOM 4672 O TYR A 602 11.317 -6.285 37.583 1.00 64.80 O -ATOM 4673 CB TYR A 602 8.718 -7.463 38.049 1.00 70.07 C -ATOM 4674 CG TYR A 602 7.366 -7.130 38.629 1.00 67.14 C -ATOM 4675 CD1 TYR A 602 7.008 -5.808 38.876 1.00 63.90 C -ATOM 4676 CD2 TYR A 602 6.433 -8.123 38.894 1.00 62.79 C -ATOM 4677 CE1 TYR A 602 5.771 -5.486 39.396 1.00 62.09 C -ATOM 4678 CE2 TYR A 602 5.189 -7.809 39.417 1.00 62.38 C -ATOM 4679 CZ TYR A 602 4.864 -6.488 39.666 1.00 61.09 C -ATOM 4680 OH TYR A 602 3.630 -6.165 40.183 1.00 63.13 O -ATOM 4681 N TYR A 603 11.001 -6.677 35.383 1.00 72.88 N -ATOM 4682 CA TYR A 603 12.367 -6.369 34.966 1.00 65.09 C -ATOM 4683 C TYR A 603 13.387 -7.148 35.802 1.00 66.54 C -ATOM 4684 O TYR A 603 14.196 -6.583 36.540 1.00 64.25 O -ATOM 4685 CB TYR A 603 12.611 -4.856 35.037 1.00 64.14 C -ATOM 4686 CG TYR A 603 13.756 -4.370 34.185 1.00 81.25 C -ATOM 4687 CD1 TYR A 603 13.580 -4.111 32.830 1.00 86.56 C -ATOM 4688 CD2 TYR A 603 15.014 -4.168 34.734 1.00 90.12 C -ATOM 4689 CE1 TYR A 603 14.633 -3.667 32.045 1.00 83.29 C -ATOM 4690 CE2 TYR A 603 16.068 -3.726 33.959 1.00 90.56 C -ATOM 4691 CZ TYR A 603 15.872 -3.476 32.617 1.00 85.35 C -ATOM 4692 OH TYR A 603 16.925 -3.036 31.851 1.00 98.70 O -ATOM 4693 N ILE A 604 13.316 -8.476 35.685 1.00 68.91 N -ATOM 4694 CA ILE A 604 14.196 -9.380 36.410 1.00 70.26 C -ATOM 4695 C ILE A 604 14.735 -10.428 35.440 1.00 73.89 C -ATOM 4696 O ILE A 604 14.137 -10.711 34.399 1.00 81.23 O -ATOM 4697 CB ILE A 604 13.487 -10.056 37.609 1.00 76.37 C -ATOM 4698 CG1 ILE A 604 12.541 -11.152 37.130 1.00 68.68 C -ATOM 4699 CG2 ILE A 604 12.726 -9.037 38.456 1.00 66.50 C -ATOM 4700 CD1 ILE A 604 12.894 -12.492 37.699 1.00 71.84 C -ATOM 4701 N THR A 605 15.880 -11.010 35.801 1.00 65.46 N -ATOM 4702 CA THR A 605 16.643 -11.880 34.910 1.00 68.57 C -ATOM 4703 C THR A 605 16.152 -13.324 34.983 1.00 66.84 C -ATOM 4704 O THR A 605 15.692 -13.792 36.028 1.00 74.14 O -ATOM 4705 CB THR A 605 18.134 -11.808 35.255 1.00 71.96 C -ATOM 4706 OG1 THR A 605 18.558 -10.440 35.214 1.00 70.75 O -ATOM 4707 CG2 THR A 605 18.980 -12.617 34.268 1.00 68.83 C -ATOM 4708 N ASN A 606 16.274 -14.031 33.852 1.00 69.38 N -ATOM 4709 CA ASN A 606 15.699 -15.369 33.718 1.00 71.83 C -ATOM 4710 C ASN A 606 16.293 -16.360 34.720 1.00 73.63 C -ATOM 4711 O ASN A 606 15.588 -17.254 35.210 1.00 79.66 O -ATOM 4712 CB ASN A 606 15.880 -15.871 32.283 1.00 72.44 C -ATOM 4713 CG ASN A 606 17.255 -15.560 31.716 1.00 76.95 C -ATOM 4714 OD1 ASN A 606 17.445 -14.553 31.027 1.00 64.94 O -ATOM 4715 ND2 ASN A 606 18.221 -16.431 31.994 1.00 79.47 N -ATOM 4716 N ASP A 607 17.586 -16.233 35.033 1.00 77.09 N -ATOM 4717 CA ASP A 607 18.177 -17.124 36.029 1.00 81.18 C -ATOM 4718 C ASP A 607 17.513 -16.941 37.389 1.00 76.93 C -ATOM 4719 O ASP A 607 17.286 -17.916 38.121 1.00 75.11 O -ATOM 4720 CB ASP A 607 19.683 -16.886 36.123 1.00 81.45 C -ATOM 4721 CG ASP A 607 20.454 -17.619 35.045 1.00 88.36 C -ATOM 4722 OD1 ASP A 607 20.025 -18.729 34.662 1.00 88.54 O -ATOM 4723 OD2 ASP A 607 21.486 -17.089 34.579 1.00 89.05 O -ATOM 4724 N THR A 608 17.194 -15.694 37.739 1.00 72.09 N -ATOM 4725 CA THR A 608 16.452 -15.433 38.966 1.00 70.54 C -ATOM 4726 C THR A 608 15.081 -16.099 38.928 1.00 73.97 C -ATOM 4727 O THR A 608 14.622 -16.651 39.938 1.00 77.08 O -ATOM 4728 CB THR A 608 16.328 -13.922 39.174 1.00 69.11 C -ATOM 4729 OG1 THR A 608 17.638 -13.344 39.255 1.00 70.90 O -ATOM 4730 CG2 THR A 608 15.571 -13.612 40.443 1.00 65.97 C -ATOM 4731 N VAL A 609 14.417 -16.067 37.766 1.00 68.57 N -ATOM 4732 CA VAL A 609 13.151 -16.780 37.606 1.00 70.77 C -ATOM 4733 C VAL A 609 13.333 -18.259 37.913 1.00 71.56 C -ATOM 4734 O VAL A 609 12.519 -18.870 38.614 1.00 73.96 O -ATOM 4735 CB VAL A 609 12.586 -16.586 36.187 1.00 74.97 C -ATOM 4736 CG1 VAL A 609 11.657 -17.739 35.840 1.00 78.13 C -ATOM 4737 CG2 VAL A 609 11.832 -15.288 36.079 1.00 71.40 C -ATOM 4738 N GLN A 610 14.387 -18.864 37.363 1.00 70.43 N -ATOM 4739 CA GLN A 610 14.581 -20.296 37.559 1.00 72.16 C -ATOM 4740 C GLN A 610 14.833 -20.620 39.026 1.00 79.06 C -ATOM 4741 O GLN A 610 14.281 -21.592 39.559 1.00 81.13 O -ATOM 4742 CB GLN A 610 15.728 -20.795 36.683 1.00 72.21 C -ATOM 4743 CG GLN A 610 16.228 -22.180 37.043 1.00 73.69 C -ATOM 4744 CD GLN A 610 17.482 -22.131 37.896 1.00 89.49 C -ATOM 4745 OE1 GLN A 610 18.453 -21.454 37.552 1.00 94.29 O -ATOM 4746 NE2 GLN A 610 17.464 -22.841 39.020 1.00 90.54 N -ATOM 4747 N THR A 611 15.658 -19.810 39.697 1.00 83.14 N -ATOM 4748 CA THR A 611 15.905 -20.036 41.121 1.00 78.31 C -ATOM 4749 C THR A 611 14.615 -19.920 41.924 1.00 75.48 C -ATOM 4750 O THR A 611 14.342 -20.751 42.801 1.00 74.90 O -ATOM 4751 CB THR A 611 16.956 -19.057 41.649 1.00 75.97 C -ATOM 4752 OG1 THR A 611 16.569 -17.714 41.329 1.00 74.28 O -ATOM 4753 CG2 THR A 611 18.333 -19.357 41.047 1.00 76.42 C -ATOM 4754 N TYR A 612 13.799 -18.906 41.625 1.00 75.19 N -ATOM 4755 CA TYR A 612 12.514 -18.763 42.303 1.00 69.82 C -ATOM 4756 C TYR A 612 11.630 -19.982 42.069 1.00 66.86 C -ATOM 4757 O TYR A 612 11.107 -20.577 43.017 1.00 74.09 O -ATOM 4758 CB TYR A 612 11.807 -17.493 41.828 1.00 67.75 C -ATOM 4759 CG TYR A 612 12.445 -16.209 42.307 1.00 63.18 C -ATOM 4760 CD1 TYR A 612 13.472 -16.226 43.238 1.00 60.82 C -ATOM 4761 CD2 TYR A 612 12.009 -14.978 41.836 1.00 63.57 C -ATOM 4762 CE1 TYR A 612 14.050 -15.055 43.679 1.00 63.14 C -ATOM 4763 CE2 TYR A 612 12.581 -13.802 42.274 1.00 54.20 C -ATOM 4764 CZ TYR A 612 13.598 -13.846 43.195 1.00 57.25 C -ATOM 4765 OH TYR A 612 14.172 -12.677 43.633 1.00 60.10 O -ATOM 4766 N ASN A 613 11.462 -20.374 40.805 1.00 74.79 N -ATOM 4767 CA ASN A 613 10.584 -21.490 40.474 1.00 77.06 C -ATOM 4768 C ASN A 613 11.069 -22.793 41.096 1.00 72.97 C -ATOM 4769 O ASN A 613 10.261 -23.690 41.365 1.00 78.75 O -ATOM 4770 CB ASN A 613 10.468 -21.631 38.954 1.00 74.09 C -ATOM 4771 CG ASN A 613 9.466 -22.694 38.538 1.00 75.46 C -ATOM 4772 OD1 ASN A 613 8.269 -22.426 38.434 1.00 82.85 O -ATOM 4773 ND2 ASN A 613 9.953 -23.908 38.293 1.00 68.50 N -ATOM 4774 N GLN A 614 12.370 -22.924 41.336 1.00 70.57 N -ATOM 4775 CA GLN A 614 12.854 -24.140 41.969 1.00 77.83 C -ATOM 4776 C GLN A 614 12.870 -24.057 43.491 1.00 75.65 C -ATOM 4777 O GLN A 614 12.962 -25.100 44.149 1.00 74.75 O -ATOM 4778 CB GLN A 614 14.254 -24.495 41.453 1.00 82.30 C -ATOM 4779 CG GLN A 614 15.390 -23.692 42.060 1.00 82.46 C -ATOM 4780 CD GLN A 614 16.752 -24.266 41.704 1.00 93.03 C -ATOM 4781 OE1 GLN A 614 16.890 -25.011 40.731 1.00 94.61 O -ATOM 4782 NE2 GLN A 614 17.766 -23.927 42.498 1.00 86.55 N -ATOM 4783 N LEU A 615 12.762 -22.859 44.068 1.00 73.59 N -ATOM 4784 CA LEU A 615 12.795 -22.702 45.521 1.00 80.22 C -ATOM 4785 C LEU A 615 11.463 -22.305 46.144 1.00 80.60 C -ATOM 4786 O LEU A 615 11.106 -22.844 47.195 1.00 80.13 O -ATOM 4787 CB LEU A 615 13.860 -21.672 45.920 1.00 75.31 C -ATOM 4788 CG LEU A 615 15.310 -22.120 45.722 1.00 74.15 C -ATOM 4789 CD1 LEU A 615 16.278 -21.111 46.326 1.00 71.07 C -ATOM 4790 CD2 LEU A 615 15.529 -23.511 46.309 1.00 63.89 C -ATOM 4791 N LEU A 616 10.723 -21.372 45.541 1.00 79.24 N -ATOM 4792 CA LEU A 616 9.472 -20.904 46.131 1.00 74.30 C -ATOM 4793 C LEU A 616 8.480 -22.052 46.279 1.00 83.14 C -ATOM 4794 O LEU A 616 8.280 -22.843 45.352 1.00 86.90 O -ATOM 4795 CB LEU A 616 8.867 -19.788 45.279 1.00 68.35 C -ATOM 4796 CG LEU A 616 9.633 -18.462 45.236 1.00 72.33 C -ATOM 4797 CD1 LEU A 616 8.936 -17.464 44.328 1.00 63.66 C -ATOM 4798 CD2 LEU A 616 9.813 -17.881 46.632 1.00 63.84 C -ATOM 4799 N LYS A 617 7.857 -22.133 47.452 1.00 78.66 N -ATOM 4800 CA LYS A 617 6.983 -23.235 47.825 1.00 85.94 C -ATOM 4801 C LYS A 617 5.921 -22.692 48.770 1.00 92.20 C -ATOM 4802 O LYS A 617 6.153 -21.672 49.429 1.00 88.07 O -ATOM 4803 CB LYS A 617 7.784 -24.366 48.492 1.00 89.64 C -ATOM 4804 CG LYS A 617 7.346 -25.776 48.122 1.00 96.55 C -ATOM 4805 CD LYS A 617 7.258 -25.965 46.613 1.00 94.40 C -ATOM 4806 CE LYS A 617 8.636 -26.013 45.966 1.00 96.86 C -ATOM 4807 NZ LYS A 617 8.552 -26.292 44.501 1.00 95.89 N -ATOM 4808 N PRO A 618 4.741 -23.324 48.842 1.00101.76 N -ATOM 4809 CA PRO A 618 3.699 -22.799 49.743 1.00104.22 C -ATOM 4810 C PRO A 618 4.108 -22.793 51.204 1.00103.60 C -ATOM 4811 O PRO A 618 3.724 -21.880 51.946 1.00 94.44 O -ATOM 4812 CB PRO A 618 2.514 -23.745 49.498 1.00104.43 C -ATOM 4813 CG PRO A 618 2.744 -24.300 48.150 1.00105.41 C -ATOM 4814 CD PRO A 618 4.227 -24.402 47.979 1.00103.79 C -ATOM 4815 N THR A 619 4.873 -23.792 51.639 1.00 96.79 N -ATOM 4816 CA THR A 619 5.295 -23.915 53.028 1.00 87.70 C -ATOM 4817 C THR A 619 6.545 -23.097 53.345 1.00 86.41 C -ATOM 4818 O THR A 619 7.149 -23.300 54.403 1.00 88.71 O -ATOM 4819 CB THR A 619 5.539 -25.388 53.368 1.00 88.21 C -ATOM 4820 OG1 THR A 619 6.766 -25.821 52.770 1.00 94.38 O -ATOM 4821 CG2 THR A 619 4.403 -26.244 52.830 1.00 94.03 C -ATOM 4822 N LEU A 620 6.941 -22.186 52.461 1.00 89.99 N -ATOM 4823 CA LEU A 620 8.146 -21.397 52.677 1.00 89.20 C -ATOM 4824 C LEU A 620 7.975 -20.471 53.876 1.00 85.27 C -ATOM 4825 O LEU A 620 6.928 -19.841 54.052 1.00 82.29 O -ATOM 4826 CB LEU A 620 8.471 -20.580 51.426 1.00 89.04 C -ATOM 4827 CG LEU A 620 9.859 -19.945 51.321 1.00 77.50 C -ATOM 4828 CD1 LEU A 620 10.811 -20.868 50.577 1.00 74.24 C -ATOM 4829 CD2 LEU A 620 9.779 -18.585 50.648 1.00 67.53 C -ATOM 4830 N SER A 621 9.015 -20.393 54.705 1.00 79.38 N -ATOM 4831 CA SER A 621 9.025 -19.503 55.855 1.00 81.42 C -ATOM 4832 C SER A 621 9.556 -18.128 55.459 1.00 79.52 C -ATOM 4833 O SER A 621 10.041 -17.918 54.345 1.00 85.08 O -ATOM 4834 CB SER A 621 9.875 -20.086 56.984 1.00 90.78 C -ATOM 4835 OG SER A 621 11.257 -19.880 56.735 1.00 84.47 O -ATOM 4836 N GLU A 622 9.465 -17.181 56.397 1.00 77.31 N -ATOM 4837 CA GLU A 622 10.029 -15.858 56.150 1.00 72.34 C -ATOM 4838 C GLU A 622 11.552 -15.890 56.192 1.00 75.02 C -ATOM 4839 O GLU A 622 12.207 -15.099 55.501 1.00 79.39 O -ATOM 4840 CB GLU A 622 9.479 -14.845 57.156 1.00 62.70 C -ATOM 4841 CG GLU A 622 9.780 -13.397 56.794 1.00 68.64 C -ATOM 4842 CD GLU A 622 8.935 -12.404 57.573 1.00 74.34 C -ATOM 4843 OE1 GLU A 622 8.502 -12.743 58.695 1.00 85.91 O -ATOM 4844 OE2 GLU A 622 8.700 -11.285 57.060 1.00 69.41 O -ATOM 4845 N ILE A 623 12.134 -16.802 56.973 1.00 74.82 N -ATOM 4846 CA ILE A 623 13.584 -16.982 56.939 1.00 85.54 C -ATOM 4847 C ILE A 623 14.011 -17.485 55.566 1.00 80.33 C -ATOM 4848 O ILE A 623 14.895 -16.910 54.914 1.00 84.45 O -ATOM 4849 CB ILE A 623 14.039 -17.937 58.059 1.00 85.81 C -ATOM 4850 CG1 ILE A 623 13.465 -17.506 59.410 1.00 82.89 C -ATOM 4851 CG2 ILE A 623 15.556 -17.983 58.140 1.00 80.42 C -ATOM 4852 CD1 ILE A 623 12.210 -18.262 59.817 1.00 90.99 C -ATOM 4853 N GLU A 624 13.375 -18.565 55.102 1.00 77.16 N -ATOM 4854 CA GLU A 624 13.637 -19.067 53.758 1.00 77.59 C -ATOM 4855 C GLU A 624 13.288 -18.031 52.697 1.00 75.04 C -ATOM 4856 O GLU A 624 13.893 -18.019 51.621 1.00 74.86 O -ATOM 4857 CB GLU A 624 12.851 -20.357 53.521 1.00 76.12 C -ATOM 4858 CG GLU A 624 13.184 -21.481 54.491 1.00 77.99 C -ATOM 4859 CD GLU A 624 12.071 -22.514 54.601 1.00 90.00 C -ATOM 4860 OE1 GLU A 624 10.887 -22.115 54.695 1.00 88.80 O -ATOM 4861 OE2 GLU A 624 12.378 -23.726 54.593 1.00 87.75 O -ATOM 4862 N LEU A 625 12.333 -17.144 52.985 1.00 72.82 N -ATOM 4863 CA LEU A 625 11.981 -16.097 52.032 1.00 75.33 C -ATOM 4864 C LEU A 625 13.110 -15.082 51.891 1.00 76.52 C -ATOM 4865 O LEU A 625 13.482 -14.701 50.773 1.00 81.50 O -ATOM 4866 CB LEU A 625 10.684 -15.412 52.463 1.00 69.86 C -ATOM 4867 CG LEU A 625 10.175 -14.316 51.531 1.00 71.66 C -ATOM 4868 CD1 LEU A 625 9.969 -14.870 50.131 1.00 66.23 C -ATOM 4869 CD2 LEU A 625 8.892 -13.709 52.071 1.00 69.70 C -ATOM 4870 N PHE A 626 13.666 -14.629 53.018 1.00 73.95 N -ATOM 4871 CA PHE A 626 14.827 -13.746 52.960 1.00 76.44 C -ATOM 4872 C PHE A 626 16.003 -14.431 52.276 1.00 74.30 C -ATOM 4873 O PHE A 626 16.752 -13.796 51.519 1.00 76.86 O -ATOM 4874 CB PHE A 626 15.211 -13.287 54.368 1.00 72.34 C -ATOM 4875 CG PHE A 626 14.453 -12.085 54.833 1.00 53.97 C -ATOM 4876 CD1 PHE A 626 14.922 -10.810 54.571 1.00 49.95 C -ATOM 4877 CD2 PHE A 626 13.261 -12.229 55.519 1.00 68.37 C -ATOM 4878 CE1 PHE A 626 14.225 -9.700 54.988 1.00 46.79 C -ATOM 4879 CE2 PHE A 626 12.551 -11.120 55.942 1.00 65.03 C -ATOM 4880 CZ PHE A 626 13.036 -9.851 55.676 1.00 63.97 C -ATOM 4881 N ARG A 627 16.169 -15.734 52.515 1.00 76.53 N -ATOM 4882 CA ARG A 627 17.236 -16.472 51.845 1.00 86.46 C -ATOM 4883 C ARG A 627 17.043 -16.467 50.332 1.00 90.74 C -ATOM 4884 O ARG A 627 17.973 -16.156 49.578 1.00 93.19 O -ATOM 4885 CB ARG A 627 17.304 -17.907 52.363 1.00 88.56 C -ATOM 4886 CG ARG A 627 18.024 -18.827 51.395 1.00 96.79 C -ATOM 4887 CD ARG A 627 18.170 -20.241 51.912 1.00107.87 C -ATOM 4888 NE ARG A 627 18.600 -21.141 50.848 1.00112.28 N -ATOM 4889 CZ ARG A 627 19.840 -21.217 50.384 1.00116.23 C -ATOM 4890 NH1 ARG A 627 20.810 -20.461 50.874 1.00119.49 N -ATOM 4891 NH2 ARG A 627 20.114 -22.070 49.401 1.00113.61 N -ATOM 4892 N VAL A 628 15.840 -16.823 49.869 1.00 86.16 N -ATOM 4893 CA VAL A 628 15.565 -16.845 48.435 1.00 73.37 C -ATOM 4894 C VAL A 628 15.789 -15.468 47.831 1.00 73.34 C -ATOM 4895 O VAL A 628 16.361 -15.340 46.741 1.00 82.08 O -ATOM 4896 CB VAL A 628 14.138 -17.359 48.165 1.00 66.87 C -ATOM 4897 CG1 VAL A 628 13.688 -16.978 46.768 1.00 62.81 C -ATOM 4898 CG2 VAL A 628 14.082 -18.865 48.328 1.00 78.39 C -ATOM 4899 N PHE A 629 15.360 -14.413 48.529 1.00 68.66 N -ATOM 4900 CA PHE A 629 15.612 -13.071 48.018 1.00 67.60 C -ATOM 4901 C PHE A 629 17.103 -12.806 47.881 1.00 78.75 C -ATOM 4902 O PHE A 629 17.536 -12.136 46.937 1.00 82.10 O -ATOM 4903 CB PHE A 629 14.987 -12.011 48.917 1.00 64.53 C -ATOM 4904 CG PHE A 629 15.510 -10.630 48.646 1.00 61.79 C -ATOM 4905 CD1 PHE A 629 14.974 -9.865 47.628 1.00 67.60 C -ATOM 4906 CD2 PHE A 629 16.556 -10.108 49.387 1.00 73.61 C -ATOM 4907 CE1 PHE A 629 15.459 -8.599 47.365 1.00 69.39 C -ATOM 4908 CE2 PHE A 629 17.048 -8.846 49.122 1.00 74.42 C -ATOM 4909 CZ PHE A 629 16.496 -8.090 48.113 1.00 63.59 C -ATOM 4910 N SER A 630 17.905 -13.298 48.827 1.00100.20 N -ATOM 4911 CA SER A 630 19.342 -13.057 48.746 1.00102.45 C -ATOM 4912 C SER A 630 19.982 -13.822 47.592 1.00102.43 C -ATOM 4913 O SER A 630 21.025 -13.404 47.078 1.00103.73 O -ATOM 4914 CB SER A 630 20.016 -13.432 50.062 1.00104.26 C -ATOM 4915 OG SER A 630 19.932 -14.828 50.288 1.00105.62 O -ATOM 4916 N LEU A 631 19.378 -14.934 47.174 1.00 87.95 N -ATOM 4917 CA LEU A 631 19.913 -15.767 46.105 1.00 83.59 C -ATOM 4918 C LEU A 631 19.577 -15.247 44.711 1.00 85.18 C -ATOM 4919 O LEU A 631 19.800 -15.966 43.730 1.00 76.83 O -ATOM 4920 CB LEU A 631 19.400 -17.201 46.250 1.00 81.16 C -ATOM 4921 CG LEU A 631 20.175 -18.145 47.168 1.00 86.73 C -ATOM 4922 CD1 LEU A 631 19.478 -19.494 47.245 1.00 89.63 C -ATOM 4923 CD2 LEU A 631 21.598 -18.309 46.671 1.00 83.14 C -ATOM 4924 N SER A 632 19.041 -14.035 44.598 1.00 83.46 N -ATOM 4925 CA SER A 632 18.712 -13.493 43.288 1.00 75.93 C -ATOM 4926 C SER A 632 19.978 -13.299 42.466 1.00 78.47 C -ATOM 4927 O SER A 632 21.010 -12.856 42.981 1.00 85.06 O -ATOM 4928 CB SER A 632 17.967 -12.165 43.432 1.00 77.20 C -ATOM 4929 OG SER A 632 16.673 -12.361 43.980 1.00 76.45 O -ATOM 4930 N SER A 633 19.898 -13.640 41.177 1.00 72.84 N -ATOM 4931 CA SER A 633 21.060 -13.512 40.307 1.00 71.44 C -ATOM 4932 C SER A 633 21.403 -12.064 39.982 1.00 68.45 C -ATOM 4933 O SER A 633 22.431 -11.820 39.345 1.00 76.99 O -ATOM 4934 CB SER A 633 20.847 -14.305 39.018 1.00 73.43 C -ATOM 4935 OG SER A 633 21.050 -15.690 39.244 1.00 66.84 O -ATOM 4936 N GLU A 634 20.579 -11.101 40.400 1.00 66.80 N -ATOM 4937 CA GLU A 634 21.000 -9.706 40.360 1.00 64.09 C -ATOM 4938 C GLU A 634 22.162 -9.446 41.307 1.00 72.49 C -ATOM 4939 O GLU A 634 22.863 -8.440 41.151 1.00 73.10 O -ATOM 4940 CB GLU A 634 19.831 -8.781 40.715 1.00 66.10 C -ATOM 4941 CG GLU A 634 18.736 -8.681 39.661 1.00 62.47 C -ATOM 4942 CD GLU A 634 17.973 -9.981 39.467 1.00 66.06 C -ATOM 4943 OE1 GLU A 634 18.087 -10.884 40.327 1.00 71.87 O -ATOM 4944 OE2 GLU A 634 17.265 -10.104 38.446 1.00 66.45 O -ATOM 4945 N PHE A 635 22.377 -10.331 42.284 1.00 78.58 N -ATOM 4946 CA PHE A 635 23.463 -10.209 43.248 1.00 79.86 C -ATOM 4947 C PHE A 635 24.431 -11.386 43.169 1.00 80.98 C -ATOM 4948 O PHE A 635 25.133 -11.672 44.143 1.00 92.06 O -ATOM 4949 CB PHE A 635 22.907 -10.094 44.669 1.00 81.82 C -ATOM 4950 CG PHE A 635 21.608 -9.343 44.759 1.00 70.98 C -ATOM 4951 CD1 PHE A 635 21.575 -7.963 44.610 1.00 67.77 C -ATOM 4952 CD2 PHE A 635 20.424 -10.015 45.013 1.00 68.42 C -ATOM 4953 CE1 PHE A 635 20.384 -7.265 44.702 1.00 58.70 C -ATOM 4954 CE2 PHE A 635 19.230 -9.325 45.105 1.00 70.90 C -ATOM 4955 CZ PHE A 635 19.211 -7.946 44.950 1.00 67.26 C -ATOM 4956 N LYS A 636 24.490 -12.071 42.026 1.00 80.02 N -ATOM 4957 CA LYS A 636 25.215 -13.335 41.941 1.00 85.02 C -ATOM 4958 C LYS A 636 26.729 -13.180 42.034 1.00 88.34 C -ATOM 4959 O LYS A 636 27.418 -14.186 42.237 1.00 86.32 O -ATOM 4960 CB LYS A 636 24.857 -14.061 40.642 1.00 84.43 C -ATOM 4961 CG LYS A 636 25.359 -13.387 39.375 1.00 77.49 C -ATOM 4962 CD LYS A 636 25.118 -14.280 38.164 1.00 77.03 C -ATOM 4963 CE LYS A 636 25.507 -13.586 36.870 1.00 85.65 C -ATOM 4964 NZ LYS A 636 24.674 -12.375 36.619 1.00 83.30 N -ATOM 4965 N ASN A 637 27.268 -11.968 41.890 1.00 84.10 N -ATOM 4966 CA ASN A 637 28.708 -11.758 42.001 1.00 90.24 C -ATOM 4967 C ASN A 637 29.065 -10.763 43.102 1.00 96.79 C -ATOM 4968 O ASN A 637 30.174 -10.220 43.106 1.00101.27 O -ATOM 4969 CB ASN A 637 29.298 -11.315 40.660 1.00 94.80 C -ATOM 4970 CG ASN A 637 28.508 -10.200 40.017 1.00 94.37 C -ATOM 4971 OD1 ASN A 637 27.367 -9.941 40.398 1.00101.40 O -ATOM 4972 ND2 ASN A 637 29.105 -9.539 39.030 1.00 78.01 N -ATOM 4973 N ILE A 638 28.152 -10.515 44.041 1.00 96.89 N -ATOM 4974 CA ILE A 638 28.509 -9.743 45.222 1.00 91.51 C -ATOM 4975 C ILE A 638 29.386 -10.605 46.125 1.00 89.34 C -ATOM 4976 O ILE A 638 29.234 -11.833 46.192 1.00 84.16 O -ATOM 4977 CB ILE A 638 27.249 -9.246 45.958 1.00 92.94 C -ATOM 4978 CG1 ILE A 638 27.613 -8.143 46.954 1.00 93.00 C -ATOM 4979 CG2 ILE A 638 26.537 -10.395 46.660 1.00 88.93 C -ATOM 4980 CD1 ILE A 638 28.336 -6.970 46.320 1.00 94.78 C -ATOM 4981 N THR A 639 30.334 -9.965 46.806 1.00 92.99 N -ATOM 4982 CA THR A 639 31.313 -10.675 47.616 1.00 94.35 C -ATOM 4983 C THR A 639 31.282 -10.180 49.056 1.00100.75 C -ATOM 4984 O THR A 639 30.854 -9.058 49.345 1.00 95.40 O -ATOM 4985 CB THR A 639 32.734 -10.519 47.049 1.00 86.03 C -ATOM 4986 OG1 THR A 639 33.074 -9.128 46.968 1.00 83.07 O -ATOM 4987 CG2 THR A 639 32.834 -11.144 45.666 1.00 90.33 C -ATOM 4988 N VAL A 640 31.745 -11.041 49.959 1.00102.16 N -ATOM 4989 CA VAL A 640 31.915 -10.707 51.368 1.00101.82 C -ATOM 4990 C VAL A 640 33.378 -10.320 51.558 1.00104.48 C -ATOM 4991 O VAL A 640 34.259 -11.179 51.659 1.00100.38 O -ATOM 4992 CB VAL A 640 31.503 -11.863 52.284 1.00101.03 C -ATOM 4993 CG1 VAL A 640 29.997 -11.877 52.465 1.00103.86 C -ATOM 4994 CG2 VAL A 640 31.973 -13.200 51.714 1.00104.10 C -ATOM 4995 N ARG A 641 33.645 -9.018 51.593 1.00102.53 N -ATOM 4996 CA ARG A 641 34.993 -8.532 51.842 1.00108.57 C -ATOM 4997 C ARG A 641 35.340 -8.630 53.323 1.00111.91 C -ATOM 4998 O ARG A 641 34.487 -8.454 54.197 1.00109.62 O -ATOM 4999 CB ARG A 641 35.136 -7.084 51.373 1.00105.71 C -ATOM 5000 CG ARG A 641 35.554 -6.934 49.926 1.00123.30 C -ATOM 5001 CD ARG A 641 36.717 -5.963 49.816 1.00144.77 C -ATOM 5002 NE ARG A 641 36.477 -4.754 50.594 1.00143.83 N -ATOM 5003 CZ ARG A 641 35.898 -3.660 50.119 1.00131.12 C -ATOM 5004 NH1 ARG A 641 35.506 -3.578 48.858 1.00137.82 N -ATOM 5005 NH2 ARG A 641 35.708 -2.622 50.930 1.00122.64 N -ATOM 5006 N GLU A 642 36.617 -8.912 53.600 1.00106.71 N -ATOM 5007 CA GLU A 642 37.082 -8.966 54.984 1.00 98.92 C -ATOM 5008 C GLU A 642 36.969 -7.610 55.667 1.00 94.90 C -ATOM 5009 O GLU A 642 36.759 -7.542 56.884 1.00101.80 O -ATOM 5010 CB GLU A 642 38.527 -9.463 55.035 1.00 97.45 C -ATOM 5011 CG GLU A 642 38.669 -10.975 54.977 1.00107.89 C -ATOM 5012 CD GLU A 642 38.343 -11.646 56.301 1.00118.31 C -ATOM 5013 OE1 GLU A 642 38.584 -11.030 57.363 1.00115.51 O -ATOM 5014 OE2 GLU A 642 37.845 -12.792 56.279 1.00119.40 O -ATOM 5015 N GLU A 643 37.090 -6.524 54.905 1.00 95.97 N -ATOM 5016 CA GLU A 643 37.040 -5.175 55.455 1.00 95.45 C -ATOM 5017 C GLU A 643 35.674 -4.811 56.024 1.00 95.77 C -ATOM 5018 O GLU A 643 35.527 -3.713 56.574 1.00 88.64 O -ATOM 5019 CB GLU A 643 37.438 -4.159 54.381 1.00101.00 C -ATOM 5020 CG GLU A 643 38.925 -4.147 54.047 1.00121.03 C -ATOM 5021 CD GLU A 643 39.409 -5.444 53.415 1.00127.82 C -ATOM 5022 OE1 GLU A 643 38.609 -6.100 52.712 1.00119.74 O -ATOM 5023 OE2 GLU A 643 40.588 -5.809 53.632 1.00122.89 O -ATOM 5024 N GLU A 644 34.683 -5.697 55.912 1.00 96.26 N -ATOM 5025 CA GLU A 644 33.339 -5.407 56.388 1.00 94.12 C -ATOM 5026 C GLU A 644 32.701 -6.558 57.161 1.00 95.08 C -ATOM 5027 O GLU A 644 31.539 -6.433 57.571 1.00100.22 O -ATOM 5028 CB GLU A 644 32.440 -5.012 55.199 1.00 91.38 C -ATOM 5029 CG GLU A 644 32.393 -6.035 54.067 1.00 89.33 C -ATOM 5030 CD GLU A 644 32.063 -5.415 52.710 1.00 96.03 C -ATOM 5031 OE1 GLU A 644 32.225 -4.185 52.554 1.00 99.55 O -ATOM 5032 OE2 GLU A 644 31.644 -6.163 51.797 1.00 77.98 O -ATOM 5033 N LYS A 645 33.424 -7.661 57.390 1.00 89.05 N -ATOM 5034 CA LYS A 645 32.823 -8.838 58.014 1.00 89.74 C -ATOM 5035 C LYS A 645 32.450 -8.587 59.466 1.00 89.89 C -ATOM 5036 O LYS A 645 31.436 -9.110 59.946 1.00 95.49 O -ATOM 5037 CB LYS A 645 33.772 -10.031 57.915 1.00 89.23 C -ATOM 5038 CG LYS A 645 34.060 -10.458 56.482 1.00102.70 C -ATOM 5039 CD LYS A 645 34.859 -11.749 56.414 1.00107.56 C -ATOM 5040 CE LYS A 645 34.022 -12.948 56.837 1.00118.57 C -ATOM 5041 NZ LYS A 645 34.743 -14.233 56.608 1.00119.66 N -ATOM 5042 N LEU A 646 33.240 -7.786 60.178 1.00 91.50 N -ATOM 5043 CA LEU A 646 32.908 -7.496 61.568 1.00 93.11 C -ATOM 5044 C LEU A 646 31.641 -6.659 61.662 1.00 89.57 C -ATOM 5045 O LEU A 646 30.773 -6.930 62.501 1.00 85.47 O -ATOM 5046 CB LEU A 646 34.071 -6.787 62.254 1.00 86.77 C -ATOM 5047 CG LEU A 646 34.047 -6.903 63.771 1.00 82.73 C -ATOM 5048 CD1 LEU A 646 34.147 -8.365 64.175 1.00 89.88 C -ATOM 5049 CD2 LEU A 646 35.173 -6.090 64.376 1.00 95.15 C -ATOM 5050 N GLU A 647 31.514 -5.645 60.802 1.00 85.92 N -ATOM 5051 CA GLU A 647 30.282 -4.862 60.755 1.00 88.12 C -ATOM 5052 C GLU A 647 29.092 -5.732 60.357 1.00 81.90 C -ATOM 5053 O GLU A 647 27.974 -5.535 60.849 1.00 76.86 O -ATOM 5054 CB GLU A 647 30.447 -3.687 59.789 1.00 89.22 C -ATOM 5055 CG GLU A 647 29.316 -2.673 59.825 1.00 84.24 C -ATOM 5056 CD GLU A 647 29.589 -1.462 58.946 1.00 96.30 C -ATOM 5057 OE1 GLU A 647 30.444 -1.560 58.038 1.00 94.50 O -ATOM 5058 OE2 GLU A 647 28.952 -0.410 59.165 1.00 99.09 O -ATOM 5059 N LEU A 648 29.317 -6.712 59.478 1.00 83.17 N -ATOM 5060 CA LEU A 648 28.248 -7.649 59.135 1.00 88.29 C -ATOM 5061 C LEU A 648 27.816 -8.463 60.352 1.00 80.24 C -ATOM 5062 O LEU A 648 26.616 -8.663 60.586 1.00 76.68 O -ATOM 5063 CB LEU A 648 28.703 -8.569 58.001 1.00 90.71 C -ATOM 5064 CG LEU A 648 28.021 -8.374 56.646 1.00 77.38 C -ATOM 5065 CD1 LEU A 648 27.936 -6.901 56.313 1.00 76.27 C -ATOM 5066 CD2 LEU A 648 28.773 -9.117 55.557 1.00 82.78 C -ATOM 5067 N GLN A 649 28.785 -8.945 61.135 1.00 86.23 N -ATOM 5068 CA GLN A 649 28.461 -9.681 62.355 1.00 88.50 C -ATOM 5069 C GLN A 649 27.709 -8.800 63.346 1.00 79.55 C -ATOM 5070 O GLN A 649 26.816 -9.272 64.060 1.00 75.44 O -ATOM 5071 CB GLN A 649 29.737 -10.230 62.996 1.00 90.48 C -ATOM 5072 CG GLN A 649 29.493 -10.976 64.302 1.00105.84 C -ATOM 5073 CD GLN A 649 30.723 -11.037 65.201 1.00117.10 C -ATOM 5074 OE1 GLN A 649 31.860 -10.923 64.736 1.00112.34 O -ATOM 5075 NE2 GLN A 649 30.496 -11.215 66.502 1.00110.88 N -ATOM 5076 N LYS A 650 28.064 -7.514 63.404 1.00 78.71 N -ATOM 5077 CA LYS A 650 27.355 -6.588 64.284 1.00 72.23 C -ATOM 5078 C LYS A 650 25.914 -6.389 63.831 1.00 80.62 C -ATOM 5079 O LYS A 650 24.999 -6.323 64.661 1.00 87.90 O -ATOM 5080 CB LYS A 650 28.081 -5.243 64.342 1.00 77.01 C -ATOM 5081 CG LYS A 650 29.549 -5.324 64.750 1.00 93.49 C -ATOM 5082 CD LYS A 650 29.778 -6.226 65.959 1.00 98.46 C -ATOM 5083 CE LYS A 650 31.268 -6.483 66.164 1.00 91.46 C -ATOM 5084 NZ LYS A 650 31.547 -7.448 67.266 1.00 94.01 N -ATOM 5085 N LEU A 651 25.694 -6.291 62.519 1.00 83.50 N -ATOM 5086 CA LEU A 651 24.340 -6.091 62.010 1.00 71.51 C -ATOM 5087 C LEU A 651 23.484 -7.343 62.136 1.00 66.59 C -ATOM 5088 O LEU A 651 22.263 -7.234 62.283 1.00 71.71 O -ATOM 5089 CB LEU A 651 24.375 -5.639 60.549 1.00 83.04 C -ATOM 5090 CG LEU A 651 24.351 -4.137 60.250 1.00 81.99 C -ATOM 5091 CD1 LEU A 651 23.546 -3.395 61.304 1.00 82.89 C -ATOM 5092 CD2 LEU A 651 25.749 -3.570 60.155 1.00 87.50 C -ATOM 5093 N LEU A 652 24.093 -8.531 62.071 1.00 66.74 N -ATOM 5094 CA LEU A 652 23.313 -9.770 62.100 1.00 74.60 C -ATOM 5095 C LEU A 652 22.505 -9.895 63.388 1.00 90.20 C -ATOM 5096 O LEU A 652 21.351 -10.341 63.367 1.00 91.50 O -ATOM 5097 CB LEU A 652 24.236 -10.981 61.931 1.00 78.86 C -ATOM 5098 CG LEU A 652 23.639 -12.357 61.597 1.00 79.95 C -ATOM 5099 CD1 LEU A 652 24.699 -13.240 60.957 1.00 83.64 C -ATOM 5100 CD2 LEU A 652 23.042 -13.069 62.811 1.00 78.12 C -ATOM 5101 N GLU A 653 23.096 -9.524 64.522 1.00 98.07 N -ATOM 5102 CA GLU A 653 22.386 -9.634 65.789 1.00 98.93 C -ATOM 5103 C GLU A 653 21.369 -8.520 65.983 1.00 96.37 C -ATOM 5104 O GLU A 653 20.420 -8.692 66.755 1.00101.23 O -ATOM 5105 CB GLU A 653 23.385 -9.641 66.945 1.00108.39 C -ATOM 5106 CG GLU A 653 24.508 -10.652 66.769 1.00112.02 C -ATOM 5107 CD GLU A 653 25.514 -10.615 67.904 1.00131.24 C -ATOM 5108 OE1 GLU A 653 25.098 -10.744 69.077 1.00137.70 O -ATOM 5109 OE2 GLU A 653 26.720 -10.448 67.622 1.00118.45 O -ATOM 5110 N ARG A 654 21.540 -7.395 65.294 1.00 86.84 N -ATOM 5111 CA ARG A 654 20.626 -6.265 65.381 1.00 85.64 C -ATOM 5112 C ARG A 654 19.478 -6.343 64.377 1.00 82.17 C -ATOM 5113 O ARG A 654 18.765 -5.350 64.196 1.00 74.96 O -ATOM 5114 CB ARG A 654 21.398 -4.956 65.192 1.00 79.23 C -ATOM 5115 CG ARG A 654 22.058 -4.454 66.461 1.00 90.29 C -ATOM 5116 CD ARG A 654 23.263 -3.558 66.186 1.00 88.37 C -ATOM 5117 NE ARG A 654 22.999 -2.509 65.208 1.00 85.87 N -ATOM 5118 CZ ARG A 654 22.271 -1.424 65.438 1.00 88.13 C -ATOM 5119 NH1 ARG A 654 21.645 -1.240 66.589 1.00 97.30 N -ATOM 5120 NH2 ARG A 654 22.168 -0.499 64.487 1.00 84.82 N -ATOM 5121 N VAL A 655 19.280 -7.486 63.725 1.00 84.41 N -ATOM 5122 CA VAL A 655 18.153 -7.649 62.807 1.00 85.38 C -ATOM 5123 C VAL A 655 17.280 -8.802 63.292 1.00 85.41 C -ATOM 5124 O VAL A 655 17.778 -9.723 63.957 1.00 84.63 O -ATOM 5125 CB VAL A 655 18.625 -7.864 61.358 1.00 76.14 C -ATOM 5126 CG1 VAL A 655 19.439 -6.665 60.876 1.00 71.73 C -ATOM 5127 CG2 VAL A 655 19.413 -9.159 61.225 1.00 75.47 C -ATOM 5128 N PRO A 656 15.975 -8.784 62.996 1.00 74.55 N -ATOM 5129 CA PRO A 656 15.059 -9.761 63.605 1.00 68.41 C -ATOM 5130 C PRO A 656 15.057 -11.152 62.980 1.00 66.75 C -ATOM 5131 O PRO A 656 14.836 -12.135 63.692 1.00 76.25 O -ATOM 5132 CB PRO A 656 13.688 -9.090 63.441 1.00 74.53 C -ATOM 5133 CG PRO A 656 13.994 -7.631 63.220 1.00 74.00 C -ATOM 5134 CD PRO A 656 15.252 -7.633 62.433 1.00 67.44 C -ATOM 5135 N ILE A 657 15.277 -11.271 61.676 1.00 73.53 N -ATOM 5136 CA ILE A 657 15.161 -12.578 61.027 1.00 80.96 C -ATOM 5137 C ILE A 657 16.444 -13.375 61.247 1.00 80.43 C -ATOM 5138 O ILE A 657 17.546 -12.816 61.149 1.00 83.28 O -ATOM 5139 CB ILE A 657 14.828 -12.431 59.534 1.00 67.82 C -ATOM 5140 CG1 ILE A 657 13.570 -11.580 59.358 1.00 57.70 C -ATOM 5141 CG2 ILE A 657 14.620 -13.795 58.886 1.00 65.17 C -ATOM 5142 CD1 ILE A 657 12.307 -12.255 59.854 1.00 59.98 C -ATOM 5143 N PRO A 658 16.342 -14.675 61.559 1.00 77.52 N -ATOM 5144 CA PRO A 658 17.535 -15.464 61.923 1.00 85.56 C -ATOM 5145 C PRO A 658 18.711 -15.417 60.953 1.00 93.20 C -ATOM 5146 O PRO A 658 19.856 -15.330 61.417 1.00105.21 O -ATOM 5147 CB PRO A 658 16.963 -16.881 62.033 1.00 86.80 C -ATOM 5148 CG PRO A 658 15.584 -16.660 62.555 1.00 83.80 C -ATOM 5149 CD PRO A 658 15.097 -15.370 61.936 1.00 80.63 C -ATOM 5150 N VAL A 659 18.478 -15.491 59.640 1.00 94.88 N -ATOM 5151 CA VAL A 659 19.552 -15.598 58.649 1.00105.08 C -ATOM 5152 C VAL A 659 20.371 -16.856 58.923 1.00104.03 C -ATOM 5153 O VAL A 659 21.601 -16.804 59.036 1.00 96.51 O -ATOM 5154 CB VAL A 659 20.458 -14.346 58.628 1.00 92.36 C -ATOM 5155 CG1 VAL A 659 21.299 -14.305 57.359 1.00105.04 C -ATOM 5156 CG2 VAL A 659 19.638 -13.078 58.745 1.00 92.10 C -ATOM 5157 N LYS A 660 19.695 -17.999 59.036 1.00105.70 N -ATOM 5158 CA LYS A 660 20.374 -19.269 59.254 1.00117.95 C -ATOM 5159 C LYS A 660 20.983 -19.834 57.979 1.00136.47 C -ATOM 5160 O LYS A 660 21.703 -20.837 58.045 1.00136.44 O -ATOM 5161 CB LYS A 660 19.396 -20.289 59.853 1.00122.84 C -ATOM 5162 CG LYS A 660 20.062 -21.497 60.501 1.00137.19 C -ATOM 5163 CD LYS A 660 19.050 -22.550 60.918 1.00137.75 C -ATOM 5164 CE LYS A 660 19.748 -23.797 61.443 1.00146.50 C -ATOM 5165 NZ LYS A 660 18.779 -24.817 61.934 1.00158.46 N -ATOM 5166 N GLU A 661 20.730 -19.200 56.831 1.00170.32 N -ATOM 5167 CA GLU A 661 21.118 -19.771 55.545 1.00171.45 C -ATOM 5168 C GLU A 661 22.616 -20.038 55.452 1.00182.07 C -ATOM 5169 O GLU A 661 23.028 -21.011 54.810 1.00186.23 O -ATOM 5170 CB GLU A 661 20.676 -18.842 54.416 1.00167.26 C -ATOM 5171 CG GLU A 661 21.023 -17.386 54.657 1.00167.41 C -ATOM 5172 CD GLU A 661 20.500 -16.476 53.568 1.00166.22 C -ATOM 5173 OE1 GLU A 661 20.479 -16.903 52.395 1.00166.01 O -ATOM 5174 OE2 GLU A 661 20.103 -15.337 53.888 1.00164.66 O -ATOM 5175 N SER A 662 23.442 -19.205 56.075 1.00192.72 N -ATOM 5176 CA SER A 662 24.888 -19.381 55.993 1.00194.38 C -ATOM 5177 C SER A 662 25.540 -18.656 57.165 1.00194.34 C -ATOM 5178 O SER A 662 24.873 -18.275 58.133 1.00194.54 O -ATOM 5179 CB SER A 662 25.425 -18.883 54.647 1.00193.09 C -ATOM 5180 OG SER A 662 25.031 -17.545 54.406 1.00190.85 O -ATOM 5181 N ILE A 663 26.855 -18.467 57.072 1.00153.15 N -ATOM 5182 CA ILE A 663 27.632 -17.820 58.122 1.00147.92 C -ATOM 5183 C ILE A 663 27.933 -16.380 57.720 1.00132.74 C -ATOM 5184 O ILE A 663 27.294 -15.444 58.210 1.00128.92 O -ATOM 5185 CB ILE A 663 28.922 -18.613 58.413 1.00143.69 C -ATOM 5186 CG1 ILE A 663 29.414 -19.315 57.143 1.00137.34 C -ATOM 5187 CG2 ILE A 663 28.687 -19.631 59.523 1.00131.62 C -ATOM 5188 CD1 ILE A 663 30.713 -20.068 57.320 1.00131.38 C -ATOM 5189 N GLU A 664 28.903 -16.198 56.826 1.00114.87 N -ATOM 5190 CA GLU A 664 29.275 -14.888 56.294 1.00111.34 C -ATOM 5191 C GLU A 664 29.671 -15.013 54.830 1.00120.01 C -ATOM 5192 O GLU A 664 30.734 -14.565 54.397 1.00110.39 O -ATOM 5193 CB GLU A 664 30.396 -14.248 57.106 1.00121.57 C -ATOM 5194 CG GLU A 664 29.897 -13.535 58.338 1.00125.91 C -ATOM 5195 CD GLU A 664 28.724 -12.625 58.036 1.00116.53 C -ATOM 5196 OE1 GLU A 664 28.758 -11.929 56.998 1.00105.82 O -ATOM 5197 OE2 GLU A 664 27.759 -12.621 58.829 1.00109.05 O -ATOM 5198 N GLU A 665 28.811 -15.645 54.075 1.00121.27 N -ATOM 5199 CA GLU A 665 28.875 -15.787 52.637 1.00100.21 C -ATOM 5200 C GLU A 665 27.905 -14.810 51.987 1.00100.21 C -ATOM 5201 O GLU A 665 27.020 -14.269 52.657 1.00 98.65 O -ATOM 5202 CB GLU A 665 28.556 -17.235 52.252 1.00105.47 C -ATOM 5203 CG GLU A 665 29.732 -18.170 52.493 1.00113.36 C -ATOM 5204 CD GLU A 665 29.323 -19.623 52.596 1.00123.46 C -ATOM 5205 OE1 GLU A 665 28.108 -19.906 52.541 1.00124.00 O -ATOM 5206 OE2 GLU A 665 30.221 -20.481 52.737 1.00126.44 O -ATOM 5207 N PRO A 666 28.052 -14.540 50.684 1.00 98.47 N -ATOM 5208 CA PRO A 666 27.292 -13.432 50.072 1.00 92.55 C -ATOM 5209 C PRO A 666 25.783 -13.471 50.291 1.00 91.43 C -ATOM 5210 O PRO A 666 25.167 -12.402 50.400 1.00 88.46 O -ATOM 5211 CB PRO A 666 27.648 -13.551 48.582 1.00 86.56 C -ATOM 5212 CG PRO A 666 28.306 -14.894 48.431 1.00 86.37 C -ATOM 5213 CD PRO A 666 28.987 -15.140 49.720 1.00 86.57 C -ATOM 5214 N SER A 667 25.161 -14.650 50.361 1.00 94.55 N -ATOM 5215 CA SER A 667 23.720 -14.693 50.594 1.00101.01 C -ATOM 5216 C SER A 667 23.371 -14.088 51.949 1.00101.46 C -ATOM 5217 O SER A 667 22.445 -13.275 52.062 1.00100.93 O -ATOM 5218 CB SER A 667 23.208 -16.130 50.491 1.00105.25 C -ATOM 5219 OG SER A 667 23.671 -16.916 51.570 1.00118.77 O -ATOM 5220 N ALA A 668 24.115 -14.469 52.991 1.00104.07 N -ATOM 5221 CA ALA A 668 23.899 -13.878 54.307 1.00 95.64 C -ATOM 5222 C ALA A 668 24.171 -12.380 54.285 1.00 84.54 C -ATOM 5223 O ALA A 668 23.492 -11.608 54.973 1.00 80.05 O -ATOM 5224 CB ALA A 668 24.779 -14.568 55.346 1.00112.60 C -ATOM 5225 N LYS A 669 25.154 -11.948 53.491 1.00 84.22 N -ATOM 5226 CA LYS A 669 25.438 -10.522 53.382 1.00 80.10 C -ATOM 5227 C LYS A 669 24.247 -9.770 52.803 1.00 84.08 C -ATOM 5228 O LYS A 669 23.827 -8.740 53.343 1.00 85.43 O -ATOM 5229 CB LYS A 669 26.682 -10.288 52.527 1.00 73.41 C -ATOM 5230 CG LYS A 669 26.967 -8.809 52.304 1.00 75.95 C -ATOM 5231 CD LYS A 669 28.010 -8.580 51.229 1.00 83.69 C -ATOM 5232 CE LYS A 669 28.187 -7.096 50.958 1.00 79.07 C -ATOM 5233 NZ LYS A 669 29.291 -6.840 49.997 1.00 89.17 N -ATOM 5234 N ILE A 670 23.693 -10.273 51.695 1.00 83.69 N -ATOM 5235 CA ILE A 670 22.530 -9.635 51.079 1.00 81.12 C -ATOM 5236 C ILE A 670 21.366 -9.602 52.060 1.00 80.83 C -ATOM 5237 O ILE A 670 20.700 -8.571 52.234 1.00 78.65 O -ATOM 5238 CB ILE A 670 22.142 -10.364 49.778 1.00 83.83 C -ATOM 5239 CG1 ILE A 670 23.306 -10.365 48.786 1.00 84.05 C -ATOM 5240 CG2 ILE A 670 20.922 -9.714 49.150 1.00 72.66 C -ATOM 5241 CD1 ILE A 670 23.623 -9.002 48.222 1.00 82.98 C -ATOM 5242 N ASN A 671 21.100 -10.740 52.705 1.00 80.87 N -ATOM 5243 CA ASN A 671 20.013 -10.834 53.673 1.00 71.58 C -ATOM 5244 C ASN A 671 20.148 -9.761 54.748 1.00 72.52 C -ATOM 5245 O ASN A 671 19.231 -8.957 54.965 1.00 78.15 O -ATOM 5246 CB ASN A 671 20.008 -12.237 54.289 1.00 76.22 C -ATOM 5247 CG ASN A 671 18.748 -12.537 55.087 1.00 78.93 C -ATOM 5248 OD1 ASN A 671 18.014 -11.636 55.491 1.00 81.28 O -ATOM 5249 ND2 ASN A 671 18.500 -13.821 55.327 1.00 82.78 N -ATOM 5250 N VAL A 672 21.302 -9.730 55.423 1.00 74.09 N -ATOM 5251 CA VAL A 672 21.490 -8.814 56.542 1.00 76.33 C -ATOM 5252 C VAL A 672 21.482 -7.364 56.070 1.00 76.42 C -ATOM 5253 O VAL A 672 21.012 -6.478 56.793 1.00 77.15 O -ATOM 5254 CB VAL A 672 22.783 -9.170 57.304 1.00 78.09 C -ATOM 5255 CG1 VAL A 672 23.089 -8.134 58.373 1.00 63.23 C -ATOM 5256 CG2 VAL A 672 22.659 -10.551 57.937 1.00 73.92 C -ATOM 5257 N LEU A 673 21.968 -7.090 54.854 1.00 79.94 N -ATOM 5258 CA LEU A 673 21.883 -5.733 54.320 1.00 79.69 C -ATOM 5259 C LEU A 673 20.433 -5.306 54.132 1.00 82.33 C -ATOM 5260 O LEU A 673 20.058 -4.175 54.473 1.00 85.23 O -ATOM 5261 CB LEU A 673 22.642 -5.639 52.998 1.00 81.16 C -ATOM 5262 CG LEU A 673 24.162 -5.542 53.094 1.00 84.05 C -ATOM 5263 CD1 LEU A 673 24.794 -5.720 51.722 1.00 89.95 C -ATOM 5264 CD2 LEU A 673 24.560 -4.210 53.704 1.00 82.32 C -ATOM 5265 N LEU A 674 19.597 -6.205 53.605 1.00 74.86 N -ATOM 5266 CA LEU A 674 18.184 -5.877 53.438 1.00 73.82 C -ATOM 5267 C LEU A 674 17.509 -5.643 54.785 1.00 69.77 C -ATOM 5268 O LEU A 674 16.718 -4.703 54.940 1.00 70.76 O -ATOM 5269 CB LEU A 674 17.469 -6.988 52.667 1.00 72.61 C -ATOM 5270 CG LEU A 674 15.967 -6.774 52.467 1.00 57.54 C -ATOM 5271 CD1 LEU A 674 15.698 -5.575 51.572 1.00 50.69 C -ATOM 5272 CD2 LEU A 674 15.308 -8.023 51.914 1.00 53.49 C -ATOM 5273 N GLN A 675 17.818 -6.482 55.777 1.00 76.04 N -ATOM 5274 CA GLN A 675 17.193 -6.319 57.088 1.00 69.18 C -ATOM 5275 C GLN A 675 17.679 -5.062 57.799 1.00 69.12 C -ATOM 5276 O GLN A 675 16.917 -4.447 58.553 1.00 73.02 O -ATOM 5277 CB GLN A 675 17.447 -7.547 57.955 1.00 57.56 C -ATOM 5278 CG GLN A 675 16.813 -8.798 57.413 1.00 58.10 C -ATOM 5279 CD GLN A 675 16.923 -9.956 58.371 1.00 66.15 C -ATOM 5280 OE1 GLN A 675 16.698 -9.806 59.572 1.00 73.82 O -ATOM 5281 NE2 GLN A 675 17.275 -11.122 57.849 1.00 69.01 N -ATOM 5282 N ALA A 676 18.935 -4.670 57.582 1.00 66.05 N -ATOM 5283 CA ALA A 676 19.414 -3.402 58.119 1.00 68.57 C -ATOM 5284 C ALA A 676 18.775 -2.225 57.401 1.00 70.80 C -ATOM 5285 O ALA A 676 18.665 -1.134 57.973 1.00 66.69 O -ATOM 5286 CB ALA A 676 20.936 -3.326 58.012 1.00 82.39 C -ATOM 5287 N PHE A 677 18.368 -2.422 56.146 1.00 79.88 N -ATOM 5288 CA PHE A 677 17.601 -1.393 55.452 1.00 74.09 C -ATOM 5289 C PHE A 677 16.201 -1.258 56.036 1.00 77.92 C -ATOM 5290 O PHE A 677 15.715 -0.141 56.251 1.00 74.37 O -ATOM 5291 CB PHE A 677 17.526 -1.717 53.965 1.00 71.05 C -ATOM 5292 CG PHE A 677 16.732 -0.725 53.172 1.00 79.99 C -ATOM 5293 CD1 PHE A 677 17.155 0.590 53.066 1.00 80.08 C -ATOM 5294 CD2 PHE A 677 15.582 -1.114 52.504 1.00 72.92 C -ATOM 5295 CE1 PHE A 677 16.435 1.506 52.326 1.00 79.03 C -ATOM 5296 CE2 PHE A 677 14.859 -0.204 51.763 1.00 70.75 C -ATOM 5297 CZ PHE A 677 15.285 1.109 51.675 1.00 75.30 C -ATOM 5298 N ILE A 678 15.537 -2.387 56.294 1.00 81.52 N -ATOM 5299 CA ILE A 678 14.195 -2.341 56.868 1.00 80.13 C -ATOM 5300 C ILE A 678 14.231 -1.723 58.260 1.00 87.02 C -ATOM 5301 O ILE A 678 13.353 -0.934 58.629 1.00 95.26 O -ATOM 5302 CB ILE A 678 13.575 -3.750 56.887 1.00 82.21 C -ATOM 5303 CG1 ILE A 678 13.503 -4.316 55.467 1.00 78.35 C -ATOM 5304 CG2 ILE A 678 12.194 -3.717 57.528 1.00 78.91 C -ATOM 5305 CD1 ILE A 678 12.965 -5.731 55.393 1.00 77.80 C -ATOM 5306 N SER A 679 15.253 -2.056 59.046 1.00 79.53 N -ATOM 5307 CA SER A 679 15.355 -1.605 60.427 1.00 68.31 C -ATOM 5308 C SER A 679 15.939 -0.204 60.567 1.00 68.96 C -ATOM 5309 O SER A 679 16.079 0.275 61.698 1.00 85.79 O -ATOM 5310 CB SER A 679 16.202 -2.592 61.232 1.00 69.46 C -ATOM 5311 OG SER A 679 15.624 -3.885 61.227 1.00 76.73 O -ATOM 5312 N GLN A 680 16.284 0.456 59.461 1.00 75.93 N -ATOM 5313 CA GLN A 680 16.859 1.806 59.473 1.00 81.71 C -ATOM 5314 C GLN A 680 18.167 1.878 60.263 1.00 70.97 C -ATOM 5315 O GLN A 680 18.538 2.942 60.768 1.00 62.94 O -ATOM 5316 CB GLN A 680 15.859 2.840 60.006 1.00 82.69 C -ATOM 5317 CG GLN A 680 14.748 3.204 59.026 1.00 91.70 C -ATOM 5318 CD GLN A 680 14.194 4.601 59.264 1.00101.29 C -ATOM 5319 OE1 GLN A 680 14.445 5.523 58.485 1.00 97.45 O -ATOM 5320 NE2 GLN A 680 13.438 4.763 60.346 1.00113.62 N -ATOM 5321 N LEU A 681 18.887 0.761 60.362 1.00 73.23 N -ATOM 5322 CA LEU A 681 20.166 0.748 61.065 1.00 70.99 C -ATOM 5323 C LEU A 681 21.228 1.468 60.243 1.00 81.75 C -ATOM 5324 O LEU A 681 21.367 1.227 59.040 1.00 92.59 O -ATOM 5325 CB LEU A 681 20.610 -0.687 61.345 1.00 63.54 C -ATOM 5326 CG LEU A 681 19.574 -1.619 61.972 1.00 73.01 C -ATOM 5327 CD1 LEU A 681 20.074 -3.058 61.991 1.00 70.89 C -ATOM 5328 CD2 LEU A 681 19.191 -1.155 63.373 1.00 80.88 C -ATOM 5329 N LYS A 682 21.981 2.349 60.894 1.00 82.36 N -ATOM 5330 CA LYS A 682 23.033 3.085 60.214 1.00 85.30 C -ATOM 5331 C LYS A 682 24.231 2.174 59.950 1.00 90.35 C -ATOM 5332 O LYS A 682 24.381 1.108 60.556 1.00 85.16 O -ATOM 5333 CB LYS A 682 23.454 4.301 61.042 1.00 94.38 C -ATOM 5334 CG LYS A 682 24.115 5.417 60.242 1.00 95.48 C -ATOM 5335 CD LYS A 682 23.370 6.734 60.410 1.00100.10 C -ATOM 5336 CE LYS A 682 21.924 6.623 59.936 1.00103.47 C -ATOM 5337 NZ LYS A 682 21.183 7.910 60.076 1.00105.98 N -ATOM 5338 N LEU A 683 25.086 2.606 59.024 1.00 97.19 N -ATOM 5339 CA LEU A 683 26.280 1.868 58.637 1.00 99.32 C -ATOM 5340 C LEU A 683 27.504 2.769 58.739 1.00107.58 C -ATOM 5341 O LEU A 683 27.402 3.972 58.994 1.00108.34 O -ATOM 5342 CB LEU A 683 26.156 1.312 57.212 1.00100.04 C -ATOM 5343 CG LEU A 683 25.069 0.263 56.994 1.00 91.81 C -ATOM 5344 CD1 LEU A 683 25.057 -0.211 55.546 1.00 86.14 C -ATOM 5345 CD2 LEU A 683 25.280 -0.899 57.944 1.00 87.47 C -ATOM 5346 N GLU A 684 28.672 2.167 58.534 1.00111.36 N -ATOM 5347 CA GLU A 684 29.948 2.878 58.525 1.00116.46 C -ATOM 5348 C GLU A 684 30.810 2.532 57.320 1.00108.17 C -ATOM 5349 O GLU A 684 31.438 3.425 56.747 1.00113.85 O -ATOM 5350 CB GLU A 684 30.732 2.588 59.819 1.00127.89 C -ATOM 5351 CG GLU A 684 29.974 2.895 61.107 1.00127.40 C -ATOM 5352 CD GLU A 684 29.798 4.383 61.357 1.00133.98 C -ATOM 5353 OE1 GLU A 684 30.390 5.199 60.617 1.00134.42 O -ATOM 5354 OE2 GLU A 684 29.065 4.737 62.305 1.00140.14 O -ATOM 5355 N GLY A 685 30.861 1.262 56.927 1.00106.98 N -ATOM 5356 CA GLY A 685 31.641 0.867 55.768 1.00117.10 C -ATOM 5357 C GLY A 685 31.000 1.375 54.493 1.00111.60 C -ATOM 5358 O GLY A 685 29.829 1.068 54.213 1.00121.52 O -ATOM 5359 N PHE A 686 31.746 2.149 53.706 1.00105.27 N -ATOM 5360 CA PHE A 686 31.135 2.841 52.577 1.00122.19 C -ATOM 5361 C PHE A 686 30.834 1.884 51.428 1.00131.90 C -ATOM 5362 O PHE A 686 29.809 2.029 50.745 1.00130.31 O -ATOM 5363 CB PHE A 686 32.039 3.985 52.127 1.00128.66 C -ATOM 5364 CG PHE A 686 32.174 5.078 53.149 1.00123.95 C -ATOM 5365 CD1 PHE A 686 33.082 4.968 54.190 1.00126.41 C -ATOM 5366 CD2 PHE A 686 31.381 6.211 53.077 1.00124.18 C -ATOM 5367 CE1 PHE A 686 33.202 5.971 55.135 1.00124.66 C -ATOM 5368 CE2 PHE A 686 31.497 7.219 54.018 1.00122.12 C -ATOM 5369 CZ PHE A 686 32.410 7.099 55.049 1.00122.36 C -ATOM 5370 N ALA A 687 31.708 0.900 51.196 1.00158.81 N -ATOM 5371 CA ALA A 687 31.375 -0.160 50.251 1.00153.11 C -ATOM 5372 C ALA A 687 30.122 -0.902 50.699 1.00159.22 C -ATOM 5373 O ALA A 687 29.299 -1.314 49.870 1.00149.40 O -ATOM 5374 CB ALA A 687 32.555 -1.125 50.105 1.00155.29 C -ATOM 5375 N LEU A 688 29.959 -1.068 52.015 1.00131.47 N -ATOM 5376 CA LEU A 688 28.768 -1.715 52.549 1.00112.26 C -ATOM 5377 C LEU A 688 27.522 -0.879 52.289 1.00105.35 C -ATOM 5378 O LEU A 688 26.462 -1.426 51.969 1.00104.07 O -ATOM 5379 CB LEU A 688 28.954 -1.972 54.041 1.00104.12 C -ATOM 5380 CG LEU A 688 28.332 -3.259 54.573 1.00 95.82 C -ATOM 5381 CD1 LEU A 688 28.788 -4.446 53.745 1.00 92.09 C -ATOM 5382 CD2 LEU A 688 28.711 -3.440 56.028 1.00 89.74 C -ATOM 5383 N MET A 689 27.630 0.448 52.404 1.00106.43 N -ATOM 5384 CA MET A 689 26.496 1.313 52.087 1.00106.51 C -ATOM 5385 C MET A 689 26.141 1.247 50.607 1.00102.47 C -ATOM 5386 O MET A 689 24.957 1.215 50.246 1.00 96.30 O -ATOM 5387 CB MET A 689 26.803 2.752 52.496 1.00110.10 C -ATOM 5388 CG MET A 689 26.645 3.020 53.981 1.00119.27 C -ATOM 5389 SD MET A 689 27.168 4.680 54.451 1.00153.88 S -ATOM 5390 CE MET A 689 28.874 4.389 54.913 1.00129.36 C -ATOM 5391 N ALA A 690 27.154 1.240 49.735 1.00107.21 N -ATOM 5392 CA ALA A 690 26.899 1.119 48.303 1.00 95.43 C -ATOM 5393 C ALA A 690 26.182 -0.187 47.985 1.00 90.72 C -ATOM 5394 O ALA A 690 25.176 -0.202 47.260 1.00 88.17 O -ATOM 5395 CB ALA A 690 28.213 1.217 47.528 1.00 98.04 C -ATOM 5396 N ASP A 691 26.690 -1.299 48.526 1.00 92.53 N -ATOM 5397 CA ASP A 691 26.043 -2.590 48.320 1.00 88.98 C -ATOM 5398 C ASP A 691 24.621 -2.591 48.866 1.00 83.62 C -ATOM 5399 O ASP A 691 23.708 -3.150 48.243 1.00 82.72 O -ATOM 5400 CB ASP A 691 26.865 -3.699 48.972 1.00 92.85 C -ATOM 5401 CG ASP A 691 28.192 -3.916 48.286 1.00 93.45 C -ATOM 5402 OD1 ASP A 691 28.238 -3.834 47.040 1.00 93.74 O -ATOM 5403 OD2 ASP A 691 29.188 -4.164 48.994 1.00105.52 O -ATOM 5404 N MET A 692 24.407 -1.964 50.024 1.00 85.71 N -ATOM 5405 CA MET A 692 23.064 -1.927 50.585 1.00 86.24 C -ATOM 5406 C MET A 692 22.112 -1.200 49.647 1.00 78.28 C -ATOM 5407 O MET A 692 21.066 -1.738 49.282 1.00 73.16 O -ATOM 5408 CB MET A 692 23.062 -1.275 51.966 1.00 80.53 C -ATOM 5409 CG MET A 692 21.792 -1.605 52.742 1.00 70.66 C -ATOM 5410 SD MET A 692 21.501 -0.562 54.177 1.00 89.03 S -ATOM 5411 CE MET A 692 21.354 1.050 53.402 1.00 60.11 C -ATOM 5412 N VAL A 693 22.471 0.022 49.241 1.00 72.64 N -ATOM 5413 CA VAL A 693 21.642 0.786 48.307 1.00 76.90 C -ATOM 5414 C VAL A 693 21.336 -0.034 47.057 1.00 76.96 C -ATOM 5415 O VAL A 693 20.193 -0.064 46.570 1.00 72.04 O -ATOM 5416 CB VAL A 693 22.332 2.119 47.955 1.00 80.49 C -ATOM 5417 CG1 VAL A 693 21.934 2.586 46.558 1.00 73.65 C -ATOM 5418 CG2 VAL A 693 21.994 3.180 48.992 1.00 75.14 C -ATOM 5419 N TYR A 694 22.352 -0.718 46.519 1.00 81.91 N -ATOM 5420 CA TYR A 694 22.138 -1.517 45.318 1.00 72.88 C -ATOM 5421 C TYR A 694 21.164 -2.662 45.562 1.00 72.38 C -ATOM 5422 O TYR A 694 20.440 -3.062 44.643 1.00 75.82 O -ATOM 5423 CB TYR A 694 23.466 -2.059 44.795 1.00 74.91 C -ATOM 5424 CG TYR A 694 23.299 -3.066 43.678 1.00 78.71 C -ATOM 5425 CD1 TYR A 694 22.917 -2.658 42.406 1.00 77.41 C -ATOM 5426 CD2 TYR A 694 23.514 -4.423 43.896 1.00 76.72 C -ATOM 5427 CE1 TYR A 694 22.754 -3.570 41.381 1.00 74.68 C -ATOM 5428 CE2 TYR A 694 23.356 -5.347 42.873 1.00 76.42 C -ATOM 5429 CZ TYR A 694 22.977 -4.912 41.615 1.00 77.79 C -ATOM 5430 OH TYR A 694 22.814 -5.814 40.584 1.00 70.78 O -ATOM 5431 N VAL A 695 21.136 -3.214 46.776 1.00 74.54 N -ATOM 5432 CA VAL A 695 20.177 -4.285 47.049 1.00 71.95 C -ATOM 5433 C VAL A 695 18.778 -3.718 47.281 1.00 71.70 C -ATOM 5434 O VAL A 695 17.775 -4.306 46.858 1.00 76.03 O -ATOM 5435 CB VAL A 695 20.641 -5.144 48.240 1.00 62.97 C -ATOM 5436 CG1 VAL A 695 19.631 -6.242 48.518 1.00 66.87 C -ATOM 5437 CG2 VAL A 695 21.997 -5.755 47.963 1.00 69.07 C -ATOM 5438 N THR A 696 18.689 -2.558 47.932 1.00 74.49 N -ATOM 5439 CA THR A 696 17.394 -2.042 48.363 1.00 71.19 C -ATOM 5440 C THR A 696 16.616 -1.421 47.214 1.00 74.30 C -ATOM 5441 O THR A 696 15.389 -1.579 47.145 1.00 77.37 O -ATOM 5442 CB THR A 696 17.568 -1.020 49.485 1.00 70.46 C -ATOM 5443 OG1 THR A 696 18.180 0.166 48.964 1.00 77.37 O -ATOM 5444 CG2 THR A 696 18.429 -1.600 50.583 1.00 67.30 C -ATOM 5445 N GLN A 697 17.294 -0.711 46.303 1.00 69.12 N -ATOM 5446 CA GLN A 697 16.556 -0.128 45.183 1.00 71.61 C -ATOM 5447 C GLN A 697 15.969 -1.191 44.265 1.00 62.11 C -ATOM 5448 O GLN A 697 15.072 -0.880 43.476 1.00 73.09 O -ATOM 5449 CB GLN A 697 17.440 0.823 44.381 1.00 69.02 C -ATOM 5450 CG GLN A 697 18.593 0.157 43.662 1.00 77.51 C -ATOM 5451 CD GLN A 697 19.565 1.167 43.087 1.00 76.42 C -ATOM 5452 OE1 GLN A 697 19.482 2.362 43.380 1.00 80.87 O -ATOM 5453 NE2 GLN A 697 20.492 0.694 42.263 1.00 84.84 N -ATOM 5454 N SER A 698 16.432 -2.433 44.362 1.00 56.44 N -ATOM 5455 CA SER A 698 15.865 -3.530 43.589 1.00 69.49 C -ATOM 5456 C SER A 698 14.912 -4.402 44.392 1.00 73.44 C -ATOM 5457 O SER A 698 14.029 -5.040 43.799 1.00 71.25 O -ATOM 5458 CB SER A 698 16.986 -4.409 43.032 1.00 82.05 C -ATOM 5459 OG SER A 698 17.831 -4.848 44.081 1.00 75.48 O -ATOM 5460 N ALA A 699 15.075 -4.424 45.721 1.00 78.60 N -ATOM 5461 CA ALA A 699 14.306 -5.329 46.570 1.00 73.07 C -ATOM 5462 C ALA A 699 12.803 -5.156 46.383 1.00 70.63 C -ATOM 5463 O ALA A 699 12.051 -6.136 46.435 1.00 64.07 O -ATOM 5464 CB ALA A 699 14.693 -5.114 48.030 1.00 59.41 C -ATOM 5465 N GLY A 700 12.344 -3.922 46.167 1.00 66.85 N -ATOM 5466 CA GLY A 700 10.920 -3.707 45.954 1.00 73.95 C -ATOM 5467 C GLY A 700 10.391 -4.445 44.737 1.00 71.30 C -ATOM 5468 O GLY A 700 9.388 -5.162 44.814 1.00 66.59 O -ATOM 5469 N ARG A 701 11.055 -4.269 43.590 1.00 74.86 N -ATOM 5470 CA ARG A 701 10.628 -4.961 42.379 1.00 71.11 C -ATOM 5471 C ARG A 701 10.739 -6.470 42.544 1.00 73.68 C -ATOM 5472 O ARG A 701 9.849 -7.216 42.113 1.00 70.20 O -ATOM 5473 CB ARG A 701 11.459 -4.497 41.184 1.00 74.81 C -ATOM 5474 CG ARG A 701 11.478 -2.991 40.966 1.00 80.61 C -ATOM 5475 CD ARG A 701 12.223 -2.618 39.686 1.00 81.65 C -ATOM 5476 NE ARG A 701 13.627 -3.013 39.728 1.00 88.86 N -ATOM 5477 CZ ARG A 701 14.110 -4.133 39.204 1.00 83.40 C -ATOM 5478 NH1 ARG A 701 13.330 -4.993 38.566 1.00 75.11 N -ATOM 5479 NH2 ARG A 701 15.407 -4.400 39.330 1.00 82.32 N -ATOM 5480 N LEU A 702 11.826 -6.936 43.170 1.00 75.99 N -ATOM 5481 CA LEU A 702 12.004 -8.372 43.374 1.00 74.01 C -ATOM 5482 C LEU A 702 10.873 -8.954 44.215 1.00 71.09 C -ATOM 5483 O LEU A 702 10.332 -10.026 43.903 1.00 72.53 O -ATOM 5484 CB LEU A 702 13.358 -8.648 44.033 1.00 74.71 C -ATOM 5485 CG LEU A 702 14.587 -8.847 43.139 1.00 70.96 C -ATOM 5486 CD1 LEU A 702 14.347 -9.978 42.158 1.00 72.48 C -ATOM 5487 CD2 LEU A 702 14.962 -7.578 42.394 1.00 77.36 C -ATOM 5488 N MET A 703 10.487 -8.247 45.278 1.00 74.77 N -ATOM 5489 CA MET A 703 9.451 -8.765 46.160 1.00 73.12 C -ATOM 5490 C MET A 703 8.078 -8.690 45.507 1.00 65.57 C -ATOM 5491 O MET A 703 7.273 -9.610 45.664 1.00 69.00 O -ATOM 5492 CB MET A 703 9.477 -8.022 47.495 1.00 62.43 C -ATOM 5493 CG MET A 703 10.223 -8.787 48.570 1.00 60.75 C -ATOM 5494 SD MET A 703 9.495 -10.425 48.796 1.00 73.83 S -ATOM 5495 CE MET A 703 10.957 -11.454 48.933 1.00 67.66 C -ATOM 5496 N ARG A 704 7.788 -7.612 44.769 1.00 65.00 N -ATOM 5497 CA ARG A 704 6.535 -7.571 44.017 1.00 64.91 C -ATOM 5498 C ARG A 704 6.463 -8.718 43.018 1.00 62.96 C -ATOM 5499 O ARG A 704 5.402 -9.325 42.830 1.00 65.53 O -ATOM 5500 CB ARG A 704 6.375 -6.231 43.294 1.00 66.94 C -ATOM 5501 CG ARG A 704 6.220 -5.024 44.210 1.00 73.93 C -ATOM 5502 CD ARG A 704 5.256 -5.309 45.352 1.00 83.62 C -ATOM 5503 NE ARG A 704 3.916 -5.661 44.894 1.00 82.18 N -ATOM 5504 CZ ARG A 704 2.850 -4.885 45.031 1.00 82.65 C -ATOM 5505 NH1 ARG A 704 2.928 -3.697 45.609 1.00 86.79 N -ATOM 5506 NH2 ARG A 704 1.673 -5.315 44.584 1.00 86.37 N -ATOM 5507 N ALA A 705 7.591 -9.036 42.375 1.00 71.00 N -ATOM 5508 CA ALA A 705 7.635 -10.169 41.457 1.00 64.81 C -ATOM 5509 C ALA A 705 7.302 -11.472 42.172 1.00 68.71 C -ATOM 5510 O ALA A 705 6.459 -12.249 41.706 1.00 63.21 O -ATOM 5511 CB ALA A 705 9.011 -10.251 40.800 1.00 62.83 C -ATOM 5512 N ILE A 706 7.959 -11.729 43.310 1.00 79.75 N -ATOM 5513 CA ILE A 706 7.704 -12.966 44.050 1.00 68.74 C -ATOM 5514 C ILE A 706 6.256 -13.017 44.520 1.00 69.03 C -ATOM 5515 O ILE A 706 5.612 -14.077 44.505 1.00 73.70 O -ATOM 5516 CB ILE A 706 8.682 -13.104 45.230 1.00 65.25 C -ATOM 5517 CG1 ILE A 706 10.113 -13.266 44.728 1.00 69.44 C -ATOM 5518 CG2 ILE A 706 8.312 -14.300 46.089 1.00 79.08 C -ATOM 5519 CD1 ILE A 706 11.102 -13.573 45.834 1.00 76.11 C -ATOM 5520 N PHE A 707 5.718 -11.867 44.928 1.00 67.87 N -ATOM 5521 CA PHE A 707 4.341 -11.802 45.394 1.00 63.67 C -ATOM 5522 C PHE A 707 3.366 -12.151 44.281 1.00 69.33 C -ATOM 5523 O PHE A 707 2.412 -12.899 44.504 1.00 72.20 O -ATOM 5524 CB PHE A 707 4.053 -10.409 45.955 1.00 64.75 C -ATOM 5525 CG PHE A 707 2.595 -10.074 46.033 1.00 68.18 C -ATOM 5526 CD1 PHE A 707 1.724 -10.861 46.774 1.00 68.04 C -ATOM 5527 CD2 PHE A 707 2.097 -8.960 45.382 1.00 69.95 C -ATOM 5528 CE1 PHE A 707 0.382 -10.553 46.847 1.00 67.12 C -ATOM 5529 CE2 PHE A 707 0.754 -8.643 45.456 1.00 78.74 C -ATOM 5530 CZ PHE A 707 -0.105 -9.441 46.188 1.00 72.67 C -ATOM 5531 N GLU A 708 3.585 -11.622 43.075 1.00 72.69 N -ATOM 5532 CA GLU A 708 2.716 -11.976 41.954 1.00 60.78 C -ATOM 5533 C GLU A 708 2.848 -13.452 41.600 1.00 65.30 C -ATOM 5534 O GLU A 708 1.840 -14.128 41.341 1.00 74.46 O -ATOM 5535 CB GLU A 708 3.037 -11.108 40.742 1.00 53.68 C -ATOM 5536 CG GLU A 708 2.703 -9.644 40.932 1.00 58.74 C -ATOM 5537 CD GLU A 708 1.414 -9.246 40.241 1.00 65.95 C -ATOM 5538 OE1 GLU A 708 0.603 -10.145 39.912 1.00 60.34 O -ATOM 5539 OE2 GLU A 708 1.220 -8.030 40.018 1.00 65.66 O -ATOM 5540 N ILE A 709 4.085 -13.960 41.578 1.00 67.59 N -ATOM 5541 CA ILE A 709 4.321 -15.375 41.298 1.00 73.30 C -ATOM 5542 C ILE A 709 3.507 -16.242 42.241 1.00 78.69 C -ATOM 5543 O ILE A 709 2.876 -17.222 41.826 1.00 79.30 O -ATOM 5544 CB ILE A 709 5.825 -15.702 41.406 1.00 75.20 C -ATOM 5545 CG1 ILE A 709 6.627 -14.951 40.349 1.00 69.65 C -ATOM 5546 CG2 ILE A 709 6.066 -17.203 41.276 1.00 69.54 C -ATOM 5547 CD1 ILE A 709 8.083 -14.819 40.699 1.00 63.02 C -ATOM 5548 N VAL A 710 3.504 -15.893 43.527 1.00 92.65 N -ATOM 5549 CA VAL A 710 2.839 -16.753 44.498 1.00 92.86 C -ATOM 5550 C VAL A 710 1.334 -16.500 44.524 1.00 90.25 C -ATOM 5551 O VAL A 710 0.552 -17.419 44.796 1.00 96.00 O -ATOM 5552 CB VAL A 710 3.472 -16.579 45.890 1.00 87.13 C -ATOM 5553 CG1 VAL A 710 3.155 -15.210 46.471 1.00 82.05 C -ATOM 5554 CG2 VAL A 710 2.994 -17.665 46.807 1.00 84.42 C -ATOM 5555 N LEU A 711 0.898 -15.276 44.226 1.00 79.71 N -ATOM 5556 CA LEU A 711 -0.526 -14.976 44.217 1.00 69.91 C -ATOM 5557 C LEU A 711 -1.229 -15.722 43.098 1.00 76.61 C -ATOM 5558 O LEU A 711 -2.277 -16.339 43.317 1.00 82.71 O -ATOM 5559 CB LEU A 711 -0.741 -13.472 44.074 1.00 69.08 C -ATOM 5560 CG LEU A 711 -2.193 -13.027 43.944 1.00 63.02 C -ATOM 5561 CD1 LEU A 711 -2.966 -13.436 45.187 1.00 73.99 C -ATOM 5562 CD2 LEU A 711 -2.280 -11.520 43.714 1.00 61.88 C -ATOM 5563 N ASN A 712 -0.661 -15.683 41.886 1.00 85.43 N -ATOM 5564 CA ASN A 712 -1.285 -16.389 40.769 1.00 81.84 C -ATOM 5565 C ASN A 712 -1.382 -17.889 41.034 1.00 84.63 C -ATOM 5566 O ASN A 712 -2.303 -18.548 40.536 1.00 86.35 O -ATOM 5567 CB ASN A 712 -0.516 -16.122 39.474 1.00 82.65 C -ATOM 5568 CG ASN A 712 -0.852 -17.123 38.379 1.00 90.28 C -ATOM 5569 OD1 ASN A 712 -1.947 -17.098 37.811 1.00 85.08 O -ATOM 5570 ND2 ASN A 712 0.090 -18.014 38.080 1.00 87.01 N -ATOM 5571 N ARG A 713 -0.461 -18.442 41.824 1.00 82.42 N -ATOM 5572 CA ARG A 713 -0.489 -19.863 42.150 1.00 85.44 C -ATOM 5573 C ARG A 713 -1.482 -20.209 43.253 1.00 85.00 C -ATOM 5574 O ARG A 713 -1.763 -21.396 43.457 1.00 81.78 O -ATOM 5575 CB ARG A 713 0.912 -20.337 42.551 1.00 81.03 C -ATOM 5576 CG ARG A 713 1.826 -20.615 41.372 1.00 85.23 C -ATOM 5577 CD ARG A 713 3.276 -20.745 41.802 1.00 83.43 C -ATOM 5578 NE ARG A 713 4.119 -21.223 40.712 1.00 83.89 N -ATOM 5579 CZ ARG A 713 5.445 -21.205 40.726 1.00 85.60 C -ATOM 5580 NH1 ARG A 713 6.118 -20.718 41.755 1.00 79.61 N -ATOM 5581 NH2 ARG A 713 6.111 -21.684 39.680 1.00 88.83 N -ATOM 5582 N GLY A 714 -2.014 -19.218 43.966 1.00 80.60 N -ATOM 5583 CA GLY A 714 -2.991 -19.463 45.003 1.00 81.85 C -ATOM 5584 C GLY A 714 -2.423 -19.774 46.370 1.00 87.56 C -ATOM 5585 O GLY A 714 -3.198 -19.930 47.323 1.00 85.08 O -ATOM 5586 N TRP A 715 -1.100 -19.874 46.500 1.00 91.13 N -ATOM 5587 CA TRP A 715 -0.468 -20.131 47.789 1.00 87.16 C -ATOM 5588 C TRP A 715 -0.725 -18.960 48.731 1.00 86.14 C -ATOM 5589 O TRP A 715 -0.232 -17.852 48.495 1.00 77.89 O -ATOM 5590 CB TRP A 715 1.031 -20.364 47.606 1.00 85.52 C -ATOM 5591 CG TRP A 715 1.377 -21.440 46.615 1.00 86.09 C -ATOM 5592 CD1 TRP A 715 0.551 -22.415 46.137 1.00 90.00 C -ATOM 5593 CD2 TRP A 715 2.647 -21.644 45.981 1.00 90.79 C -ATOM 5594 NE1 TRP A 715 1.228 -23.217 45.249 1.00 93.64 N -ATOM 5595 CE2 TRP A 715 2.516 -22.764 45.134 1.00 96.02 C -ATOM 5596 CE3 TRP A 715 3.882 -20.991 46.049 1.00 87.25 C -ATOM 5597 CZ2 TRP A 715 3.574 -23.245 44.363 1.00 96.40 C -ATOM 5598 CZ3 TRP A 715 4.929 -21.469 45.282 1.00 83.50 C -ATOM 5599 CH2 TRP A 715 4.769 -22.585 44.450 1.00 91.17 C -ATOM 5600 N ALA A 716 -1.481 -19.199 49.805 1.00 90.37 N -ATOM 5601 CA ALA A 716 -1.998 -18.102 50.619 1.00 84.46 C -ATOM 5602 C ALA A 716 -0.966 -17.592 51.620 1.00 90.46 C -ATOM 5603 O ALA A 716 -0.746 -16.378 51.733 1.00 94.92 O -ATOM 5604 CB ALA A 716 -3.268 -18.545 51.345 1.00 80.96 C -ATOM 5605 N GLN A 717 -0.338 -18.503 52.368 1.00 82.79 N -ATOM 5606 CA GLN A 717 0.581 -18.094 53.427 1.00 88.82 C -ATOM 5607 C GLN A 717 1.763 -17.319 52.861 1.00 86.28 C -ATOM 5608 O GLN A 717 2.128 -16.248 53.370 1.00 76.69 O -ATOM 5609 CB GLN A 717 1.063 -19.322 54.199 1.00 98.08 C -ATOM 5610 CG GLN A 717 -0.030 -20.035 54.976 1.00100.23 C -ATOM 5611 CD GLN A 717 -0.463 -19.262 56.204 1.00 94.81 C -ATOM 5612 OE1 GLN A 717 0.168 -19.349 57.258 1.00 96.96 O -ATOM 5613 NE2 GLN A 717 -1.540 -18.495 56.075 1.00 93.18 N -ATOM 5614 N LEU A 718 2.381 -17.855 51.806 1.00 90.72 N -ATOM 5615 CA LEU A 718 3.484 -17.155 51.163 1.00 85.04 C -ATOM 5616 C LEU A 718 3.016 -15.851 50.532 1.00 78.30 C -ATOM 5617 O LEU A 718 3.782 -14.884 50.483 1.00 72.76 O -ATOM 5618 CB LEU A 718 4.150 -18.064 50.128 1.00 76.47 C -ATOM 5619 CG LEU A 718 5.433 -17.538 49.482 1.00 81.36 C -ATOM 5620 CD1 LEU A 718 6.391 -17.009 50.537 1.00 80.23 C -ATOM 5621 CD2 LEU A 718 6.099 -18.621 48.647 1.00 82.72 C -ATOM 5622 N THR A 719 1.756 -15.790 50.089 1.00 80.51 N -ATOM 5623 CA THR A 719 1.216 -14.542 49.556 1.00 80.34 C -ATOM 5624 C THR A 719 1.183 -13.462 50.629 1.00 78.02 C -ATOM 5625 O THR A 719 1.607 -12.321 50.397 1.00 76.31 O -ATOM 5626 CB THR A 719 -0.183 -14.767 48.981 1.00 70.51 C -ATOM 5627 OG1 THR A 719 -0.094 -15.607 47.825 1.00 71.30 O -ATOM 5628 CG2 THR A 719 -0.820 -13.444 48.592 1.00 72.60 C -ATOM 5629 N ASP A 720 0.686 -13.809 51.817 1.00 83.57 N -ATOM 5630 CA ASP A 720 0.639 -12.834 52.903 1.00 87.49 C -ATOM 5631 C ASP A 720 2.044 -12.422 53.330 1.00 81.12 C -ATOM 5632 O ASP A 720 2.336 -11.227 53.488 1.00 79.57 O -ATOM 5633 CB ASP A 720 -0.142 -13.401 54.088 1.00 84.99 C -ATOM 5634 CG ASP A 720 -0.307 -12.391 55.203 1.00 94.01 C -ATOM 5635 OD1 ASP A 720 -1.077 -11.425 55.014 1.00 96.48 O -ATOM 5636 OD2 ASP A 720 0.342 -12.555 56.260 1.00 95.34 O -ATOM 5637 N LYS A 721 2.930 -13.405 53.520 1.00 68.76 N -ATOM 5638 CA LYS A 721 4.316 -13.105 53.869 1.00 73.47 C -ATOM 5639 C LYS A 721 4.943 -12.141 52.868 1.00 81.66 C -ATOM 5640 O LYS A 721 5.547 -11.131 53.250 1.00 76.63 O -ATOM 5641 CB LYS A 721 5.130 -14.399 53.941 1.00 74.62 C -ATOM 5642 CG LYS A 721 4.793 -15.285 55.122 1.00 82.42 C -ATOM 5643 CD LYS A 721 5.351 -16.688 54.939 1.00 82.76 C -ATOM 5644 CE LYS A 721 5.136 -17.524 56.190 1.00 88.36 C -ATOM 5645 NZ LYS A 721 3.725 -17.458 56.669 1.00 91.00 N -ATOM 5646 N THR A 722 4.784 -12.429 51.572 1.00 80.73 N -ATOM 5647 CA THR A 722 5.457 -11.652 50.541 1.00 68.77 C -ATOM 5648 C THR A 722 4.879 -10.250 50.421 1.00 70.95 C -ATOM 5649 O THR A 722 5.633 -9.280 50.275 1.00 76.18 O -ATOM 5650 CB THR A 722 5.365 -12.386 49.210 1.00 69.18 C -ATOM 5651 OG1 THR A 722 4.055 -12.948 49.084 1.00 76.54 O -ATOM 5652 CG2 THR A 722 6.400 -13.502 49.150 1.00 69.30 C -ATOM 5653 N LEU A 723 3.549 -10.115 50.459 1.00 71.76 N -ATOM 5654 CA LEU A 723 2.959 -8.781 50.411 1.00 74.27 C -ATOM 5655 C LEU A 723 3.399 -7.950 51.610 1.00 76.22 C -ATOM 5656 O LEU A 723 3.712 -6.755 51.475 1.00 61.89 O -ATOM 5657 CB LEU A 723 1.434 -8.884 50.339 1.00 73.51 C -ATOM 5658 CG LEU A 723 0.622 -7.587 50.448 1.00 82.65 C -ATOM 5659 CD1 LEU A 723 1.081 -6.546 49.435 1.00 77.65 C -ATOM 5660 CD2 LEU A 723 -0.867 -7.871 50.288 1.00 75.79 C -ATOM 5661 N ASN A 724 3.458 -8.573 52.792 1.00 85.86 N -ATOM 5662 CA ASN A 724 3.926 -7.859 53.972 1.00 84.17 C -ATOM 5663 C ASN A 724 5.388 -7.460 53.831 1.00 84.62 C -ATOM 5664 O ASN A 724 5.784 -6.378 54.274 1.00 81.67 O -ATOM 5665 CB ASN A 724 3.710 -8.713 55.220 1.00 85.23 C -ATOM 5666 CG ASN A 724 2.294 -8.612 55.751 1.00 99.89 C -ATOM 5667 OD1 ASN A 724 2.040 -7.941 56.754 1.00110.36 O -ATOM 5668 ND2 ASN A 724 1.359 -9.269 55.072 1.00 99.09 N -ATOM 5669 N LEU A 725 6.204 -8.315 53.209 1.00 80.90 N -ATOM 5670 CA LEU A 725 7.608 -7.967 53.005 1.00 78.49 C -ATOM 5671 C LEU A 725 7.750 -6.788 52.048 1.00 74.58 C -ATOM 5672 O LEU A 725 8.556 -5.878 52.289 1.00 74.69 O -ATOM 5673 CB LEU A 725 8.384 -9.184 52.498 1.00 72.23 C -ATOM 5674 CG LEU A 725 9.908 -9.056 52.394 1.00 74.75 C -ATOM 5675 CD1 LEU A 725 10.468 -8.221 53.535 1.00 71.62 C -ATOM 5676 CD2 LEU A 725 10.559 -10.433 52.381 1.00 71.97 C -ATOM 5677 N CYS A 726 6.972 -6.788 50.962 1.00 68.01 N -ATOM 5678 CA CYS A 726 6.934 -5.634 50.068 1.00 64.85 C -ATOM 5679 C CYS A 726 6.597 -4.358 50.832 1.00 68.76 C -ATOM 5680 O CYS A 726 7.274 -3.332 50.690 1.00 63.83 O -ATOM 5681 CB CYS A 726 5.915 -5.862 48.949 1.00 68.13 C -ATOM 5682 SG CYS A 726 6.151 -7.360 47.981 1.00 78.50 S -ATOM 5683 N LYS A 727 5.543 -4.404 51.654 1.00 75.14 N -ATOM 5684 CA LYS A 727 5.134 -3.192 52.360 1.00 76.83 C -ATOM 5685 C LYS A 727 6.144 -2.789 53.434 1.00 74.59 C -ATOM 5686 O LYS A 727 6.309 -1.592 53.707 1.00 71.81 O -ATOM 5687 CB LYS A 727 3.735 -3.377 52.953 1.00 76.33 C -ATOM 5688 CG LYS A 727 2.642 -3.448 51.885 1.00 71.48 C -ATOM 5689 CD LYS A 727 1.243 -3.542 52.474 1.00 69.04 C -ATOM 5690 CE LYS A 727 0.997 -4.886 53.144 1.00 75.72 C -ATOM 5691 NZ LYS A 727 -0.412 -5.024 53.614 1.00 63.22 N -ATOM 5692 N MET A 728 6.839 -3.758 54.038 1.00 74.15 N -ATOM 5693 CA MET A 728 7.882 -3.431 55.008 1.00 80.04 C -ATOM 5694 C MET A 728 9.060 -2.742 54.331 1.00 80.49 C -ATOM 5695 O MET A 728 9.649 -1.808 54.891 1.00 72.97 O -ATOM 5696 CB MET A 728 8.354 -4.695 55.732 1.00 77.60 C -ATOM 5697 CG MET A 728 7.398 -5.223 56.787 1.00 73.54 C -ATOM 5698 SD MET A 728 8.069 -6.614 57.718 1.00 77.60 S -ATOM 5699 CE MET A 728 7.926 -7.952 56.541 1.00 66.05 C -ATOM 5700 N ILE A 729 9.421 -3.200 53.130 1.00 82.42 N -ATOM 5701 CA ILE A 729 10.479 -2.546 52.366 1.00 71.40 C -ATOM 5702 C ILE A 729 10.051 -1.144 51.952 1.00 72.73 C -ATOM 5703 O ILE A 729 10.851 -0.200 51.981 1.00 64.51 O -ATOM 5704 CB ILE A 729 10.855 -3.401 51.144 1.00 54.51 C -ATOM 5705 CG1 ILE A 729 11.367 -4.770 51.591 1.00 64.11 C -ATOM 5706 CG2 ILE A 729 11.889 -2.686 50.308 1.00 57.47 C -ATOM 5707 CD1 ILE A 729 11.501 -5.769 50.467 1.00 60.10 C -ATOM 5708 N ASP A 730 8.782 -0.986 51.561 1.00 77.75 N -ATOM 5709 CA ASP A 730 8.306 0.309 51.086 1.00 70.53 C -ATOM 5710 C ASP A 730 8.251 1.328 52.217 1.00 74.07 C -ATOM 5711 O ASP A 730 8.695 2.471 52.059 1.00 68.41 O -ATOM 5712 CB ASP A 730 6.930 0.159 50.437 1.00 72.32 C -ATOM 5713 CG ASP A 730 6.314 1.498 50.052 1.00 84.16 C -ATOM 5714 OD1 ASP A 730 7.075 2.447 49.751 1.00 81.06 O -ATOM 5715 OD2 ASP A 730 5.066 1.606 50.064 1.00 82.02 O -ATOM 5716 N LYS A 731 7.702 0.936 53.364 1.00 80.94 N -ATOM 5717 CA LYS A 731 7.446 1.879 54.442 1.00 79.52 C -ATOM 5718 C LYS A 731 8.576 1.952 55.462 1.00 82.64 C -ATOM 5719 O LYS A 731 8.462 2.714 56.428 1.00 95.08 O -ATOM 5720 CB LYS A 731 6.130 1.526 55.138 1.00 69.53 C -ATOM 5721 CG LYS A 731 4.897 1.826 54.302 1.00 66.22 C -ATOM 5722 CD LYS A 731 4.881 3.280 53.846 1.00 70.78 C -ATOM 5723 CE LYS A 731 3.458 3.819 53.736 1.00 76.23 C -ATOM 5724 NZ LYS A 731 2.596 2.998 52.838 1.00 73.15 N -ATOM 5725 N ARG A 732 9.650 1.183 55.276 1.00 82.79 N -ATOM 5726 CA ARG A 732 10.842 1.259 56.123 1.00 93.34 C -ATOM 5727 C ARG A 732 10.510 0.973 57.591 1.00 93.40 C -ATOM 5728 O ARG A 732 10.777 1.777 58.489 1.00 97.20 O -ATOM 5729 CB ARG A 732 11.528 2.621 55.956 1.00 99.50 C -ATOM 5730 CG ARG A 732 12.297 2.759 54.653 1.00 96.67 C -ATOM 5731 CD ARG A 732 13.704 2.213 54.803 1.00 96.69 C -ATOM 5732 NE ARG A 732 14.689 3.286 54.766 1.00103.58 N -ATOM 5733 CZ ARG A 732 15.934 3.183 55.210 1.00102.42 C -ATOM 5734 NH1 ARG A 732 16.382 2.065 55.759 1.00 96.04 N -ATOM 5735 NH2 ARG A 732 16.747 4.230 55.105 1.00108.21 N -ATOM 5736 N MET A 733 9.927 -0.210 57.817 1.00 83.49 N -ATOM 5737 CA MET A 733 9.527 -0.654 59.151 1.00 77.92 C -ATOM 5738 C MET A 733 9.056 -2.105 59.147 1.00 77.35 C -ATOM 5739 O MET A 733 8.465 -2.557 58.165 1.00 83.55 O -ATOM 5740 CB MET A 733 8.418 0.237 59.702 1.00 85.01 C -ATOM 5741 CG MET A 733 7.330 0.553 58.700 1.00 90.05 C -ATOM 5742 SD MET A 733 5.834 1.211 59.459 1.00 89.55 S -ATOM 5743 CE MET A 733 5.200 -0.264 60.255 1.00 86.36 C -ATOM 5744 N TRP A 734 9.291 -2.845 60.229 1.00 78.94 N -ATOM 5745 CA TRP A 734 8.817 -4.222 60.281 1.00 87.05 C -ATOM 5746 C TRP A 734 7.330 -4.259 60.635 1.00 99.13 C -ATOM 5747 O TRP A 734 6.654 -3.229 60.731 1.00 94.40 O -ATOM 5748 CB TRP A 734 9.645 -5.034 61.275 1.00 87.75 C -ATOM 5749 CG TRP A 734 11.077 -5.146 60.889 1.00 81.37 C -ATOM 5750 CD1 TRP A 734 12.061 -4.246 61.153 1.00 73.72 C -ATOM 5751 CD2 TRP A 734 11.691 -6.213 60.156 1.00 78.75 C -ATOM 5752 NE1 TRP A 734 13.252 -4.681 60.630 1.00 73.26 N -ATOM 5753 CE2 TRP A 734 13.052 -5.888 60.013 1.00 74.00 C -ATOM 5754 CE3 TRP A 734 11.222 -7.410 59.607 1.00 77.49 C -ATOM 5755 CZ2 TRP A 734 13.949 -6.713 59.344 1.00 72.93 C -ATOM 5756 CZ3 TRP A 734 12.115 -8.229 58.945 1.00 69.79 C -ATOM 5757 CH2 TRP A 734 13.463 -7.879 58.821 1.00 67.69 C -ATOM 5758 N GLN A 735 6.806 -5.473 60.821 1.00127.04 N -ATOM 5759 CA GLN A 735 5.432 -5.620 61.282 1.00129.21 C -ATOM 5760 C GLN A 735 5.335 -5.506 62.798 1.00130.46 C -ATOM 5761 O GLN A 735 4.298 -5.077 63.318 1.00128.16 O -ATOM 5762 CB GLN A 735 4.852 -6.955 60.797 1.00128.10 C -ATOM 5763 CG GLN A 735 3.514 -7.359 61.431 1.00142.00 C -ATOM 5764 CD GLN A 735 2.352 -6.460 61.034 1.00139.02 C -ATOM 5765 OE1 GLN A 735 2.389 -5.243 61.227 1.00126.64 O -ATOM 5766 NE2 GLN A 735 1.304 -7.064 60.484 1.00131.53 N -ATOM 5767 N SER A 736 6.402 -5.865 63.518 1.00116.33 N -ATOM 5768 CA SER A 736 6.408 -5.702 64.968 1.00110.37 C -ATOM 5769 C SER A 736 6.156 -4.255 65.368 1.00107.84 C -ATOM 5770 O SER A 736 5.520 -3.997 66.396 1.00110.06 O -ATOM 5771 CB SER A 736 7.738 -6.184 65.547 1.00113.18 C -ATOM 5772 OG SER A 736 8.748 -5.196 65.406 1.00109.48 O -ATOM 5773 N MET A 737 6.639 -3.305 64.574 1.00104.72 N -ATOM 5774 CA MET A 737 6.419 -1.900 64.866 1.00110.78 C -ATOM 5775 C MET A 737 4.958 -1.518 64.654 1.00110.28 C -ATOM 5776 O MET A 737 4.179 -2.237 64.024 1.00106.96 O -ATOM 5777 CB MET A 737 7.318 -1.024 63.998 1.00108.58 C -ATOM 5778 CG MET A 737 8.600 -0.606 64.682 1.00107.31 C -ATOM 5779 SD MET A 737 10.016 -0.747 63.588 1.00 87.16 S -ATOM 5780 CE MET A 737 10.309 -2.511 63.671 1.00 86.99 C -ATOM 5781 N CYS A 738 4.596 -0.366 65.193 1.00117.99 N -ATOM 5782 CA CYS A 738 3.223 0.103 65.119 1.00120.32 C -ATOM 5783 C CYS A 738 2.936 0.682 63.735 1.00120.59 C -ATOM 5784 O CYS A 738 3.759 1.421 63.191 1.00126.17 O -ATOM 5785 CB CYS A 738 2.965 1.165 66.186 1.00119.42 C -ATOM 5786 SG CYS A 738 1.229 1.613 66.391 1.00126.62 S -ATOM 5787 N PRO A 739 1.779 0.367 63.147 1.00102.93 N -ATOM 5788 CA PRO A 739 1.433 0.976 61.853 1.00 96.03 C -ATOM 5789 C PRO A 739 1.412 2.498 61.873 1.00 93.86 C -ATOM 5790 O PRO A 739 1.494 3.108 60.800 1.00100.09 O -ATOM 5791 CB PRO A 739 0.044 0.391 61.545 1.00 88.48 C -ATOM 5792 CG PRO A 739 -0.467 -0.124 62.851 1.00 93.32 C -ATOM 5793 CD PRO A 739 0.747 -0.579 63.601 1.00103.52 C -ATOM 5794 N LEU A 740 1.341 3.132 63.048 1.00 91.63 N -ATOM 5795 CA LEU A 740 1.395 4.589 63.118 1.00 95.53 C -ATOM 5796 C LEU A 740 2.692 5.153 62.555 1.00 99.29 C -ATOM 5797 O LEU A 740 2.753 6.351 62.260 1.00101.04 O -ATOM 5798 CB LEU A 740 1.228 5.059 64.562 1.00106.29 C -ATOM 5799 CG LEU A 740 -0.149 4.810 65.171 1.00 99.56 C -ATOM 5800 CD1 LEU A 740 -0.116 4.992 66.674 1.00 92.40 C -ATOM 5801 CD2 LEU A 740 -1.174 5.736 64.534 1.00 97.33 C -ATOM 5802 N ARG A 741 3.732 4.325 62.419 1.00100.01 N -ATOM 5803 CA ARG A 741 4.962 4.783 61.779 1.00 99.44 C -ATOM 5804 C ARG A 741 4.714 5.216 60.340 1.00 97.79 C -ATOM 5805 O ARG A 741 5.433 6.077 59.820 1.00103.34 O -ATOM 5806 CB ARG A 741 6.024 3.680 61.812 1.00 95.21 C -ATOM 5807 CG ARG A 741 6.564 3.310 63.186 1.00 99.02 C -ATOM 5808 CD ARG A 741 7.871 4.038 63.486 1.00104.28 C -ATOM 5809 NE ARG A 741 8.546 3.504 64.665 1.00108.95 N -ATOM 5810 CZ ARG A 741 9.557 2.645 64.628 1.00105.15 C -ATOM 5811 NH1 ARG A 741 10.047 2.201 63.482 1.00 98.89 N -ATOM 5812 NH2 ARG A 741 10.089 2.219 65.770 1.00107.73 N -ATOM 5813 N GLN A 742 3.707 4.631 59.681 1.00 94.17 N -ATOM 5814 CA GLN A 742 3.471 4.926 58.271 1.00 88.98 C -ATOM 5815 C GLN A 742 3.069 6.379 58.054 1.00 94.05 C -ATOM 5816 O GLN A 742 3.303 6.930 56.972 1.00 97.55 O -ATOM 5817 CB GLN A 742 2.411 3.978 57.713 1.00 76.71 C -ATOM 5818 CG GLN A 742 2.933 2.572 57.470 1.00 77.11 C -ATOM 5819 CD GLN A 742 1.828 1.540 57.388 1.00 74.51 C -ATOM 5820 OE1 GLN A 742 1.796 0.719 56.473 1.00 68.92 O -ATOM 5821 NE2 GLN A 742 0.917 1.573 58.352 1.00 77.78 N -ATOM 5822 N PHE A 743 2.470 7.016 59.058 1.00 88.30 N -ATOM 5823 CA PHE A 743 2.219 8.453 59.011 1.00 93.82 C -ATOM 5824 C PHE A 743 3.523 9.169 59.338 1.00104.36 C -ATOM 5825 O PHE A 743 4.010 9.103 60.472 1.00109.35 O -ATOM 5826 CB PHE A 743 1.115 8.847 59.988 1.00 97.88 C -ATOM 5827 CG PHE A 743 -0.189 8.141 59.749 1.00 91.00 C -ATOM 5828 CD1 PHE A 743 -1.047 8.562 58.746 1.00 85.78 C -ATOM 5829 CD2 PHE A 743 -0.560 7.061 60.533 1.00 88.28 C -ATOM 5830 CE1 PHE A 743 -2.248 7.916 58.527 1.00 80.84 C -ATOM 5831 CE2 PHE A 743 -1.758 6.411 60.317 1.00 83.06 C -ATOM 5832 CZ PHE A 743 -2.604 6.839 59.313 1.00 83.01 C -ATOM 5833 N ARG A 744 4.092 9.848 58.348 1.00108.54 N -ATOM 5834 CA ARG A 744 5.428 10.411 58.485 1.00115.51 C -ATOM 5835 C ARG A 744 5.446 11.775 59.164 1.00121.87 C -ATOM 5836 O ARG A 744 6.531 12.335 59.356 1.00119.77 O -ATOM 5837 CB ARG A 744 6.100 10.489 57.110 1.00120.64 C -ATOM 5838 CG ARG A 744 6.579 9.133 56.604 1.00121.24 C -ATOM 5839 CD ARG A 744 7.649 8.559 57.531 1.00127.70 C -ATOM 5840 NE ARG A 744 7.634 7.101 57.584 1.00122.69 N -ATOM 5841 CZ ARG A 744 8.467 6.368 58.313 1.00127.09 C -ATOM 5842 NH1 ARG A 744 9.414 6.925 59.051 1.00127.97 N -ATOM 5843 NH2 ARG A 744 8.345 5.043 58.303 1.00118.62 N -ATOM 5844 N LYS A 745 4.292 12.321 59.544 1.00118.70 N -ATOM 5845 CA LYS A 745 4.249 13.550 60.323 1.00124.00 C -ATOM 5846 C LYS A 745 4.142 13.280 61.822 1.00129.77 C -ATOM 5847 O LYS A 745 3.996 14.224 62.608 1.00130.08 O -ATOM 5848 CB LYS A 745 3.096 14.443 59.855 1.00118.71 C -ATOM 5849 CG LYS A 745 3.370 15.934 60.033 1.00118.45 C -ATOM 5850 CD LYS A 745 2.148 16.785 59.725 1.00123.84 C -ATOM 5851 CE LYS A 745 2.351 17.616 58.467 1.00119.67 C -ATOM 5852 NZ LYS A 745 1.227 18.569 58.249 1.00120.86 N -ATOM 5853 N LEU A 746 4.214 12.015 62.233 1.00130.19 N -ATOM 5854 CA LEU A 746 4.266 11.626 63.632 1.00135.11 C -ATOM 5855 C LEU A 746 5.710 11.559 64.107 1.00143.65 C -ATOM 5856 O LEU A 746 6.629 11.340 63.312 1.00150.00 O -ATOM 5857 CB LEU A 746 3.589 10.269 63.826 1.00132.92 C -ATOM 5858 CG LEU A 746 2.276 10.233 64.613 1.00128.68 C -ATOM 5859 CD1 LEU A 746 1.252 11.158 63.985 1.00120.52 C -ATOM 5860 CD2 LEU A 746 1.731 8.814 64.701 1.00115.33 C -ATOM 5861 N PRO A 747 5.948 11.755 65.401 1.00158.72 N -ATOM 5862 CA PRO A 747 7.312 11.637 65.921 1.00165.86 C -ATOM 5863 C PRO A 747 7.752 10.184 65.985 1.00176.06 C -ATOM 5864 O PRO A 747 6.944 9.259 66.086 1.00172.19 O -ATOM 5865 CB PRO A 747 7.219 12.245 67.327 1.00163.55 C -ATOM 5866 CG PRO A 747 5.903 12.974 67.361 1.00162.79 C -ATOM 5867 CD PRO A 747 5.010 12.216 66.435 1.00158.90 C -ATOM 5868 N GLU A 748 9.068 9.993 65.910 1.00207.47 N -ATOM 5869 CA GLU A 748 9.619 8.670 66.174 1.00207.97 C -ATOM 5870 C GLU A 748 9.489 8.319 67.650 1.00208.68 C -ATOM 5871 O GLU A 748 9.170 7.176 67.998 1.00206.32 O -ATOM 5872 CB GLU A 748 11.078 8.614 65.720 1.00210.81 C -ATOM 5873 CG GLU A 748 11.280 8.891 64.234 1.00214.69 C -ATOM 5874 CD GLU A 748 12.745 8.897 63.837 1.00229.27 C -ATOM 5875 OE1 GLU A 748 13.602 8.870 64.743 1.00232.21 O -ATOM 5876 OE2 GLU A 748 13.042 8.929 62.623 1.00229.51 O -ATOM 5877 N GLU A 749 9.697 9.306 68.525 1.00175.36 N -ATOM 5878 CA GLU A 749 9.650 9.071 69.965 1.00163.94 C -ATOM 5879 C GLU A 749 8.249 8.695 70.431 1.00147.40 C -ATOM 5880 O GLU A 749 8.089 7.772 71.237 1.00144.16 O -ATOM 5881 CB GLU A 749 10.141 10.313 70.706 1.00167.37 C -ATOM 5882 CG GLU A 749 11.529 10.764 70.288 1.00173.05 C -ATOM 5883 CD GLU A 749 11.911 12.090 70.902 1.00177.64 C -ATOM 5884 OE1 GLU A 749 11.008 12.792 71.407 1.00182.53 O -ATOM 5885 OE2 GLU A 749 13.113 12.428 70.880 1.00177.90 O -ATOM 5886 N VAL A 750 7.221 9.393 69.942 1.00153.66 N -ATOM 5887 CA VAL A 750 5.864 9.116 70.407 1.00143.23 C -ATOM 5888 C VAL A 750 5.417 7.730 69.964 1.00137.58 C -ATOM 5889 O VAL A 750 4.803 6.984 70.738 1.00132.63 O -ATOM 5890 CB VAL A 750 4.892 10.206 69.920 1.00135.77 C -ATOM 5891 CG1 VAL A 750 3.464 9.858 70.303 1.00124.52 C -ATOM 5892 CG2 VAL A 750 5.278 11.546 70.505 1.00137.72 C -ATOM 5893 N VAL A 751 5.723 7.354 68.722 1.00139.36 N -ATOM 5894 CA VAL A 751 5.343 6.028 68.248 1.00134.32 C -ATOM 5895 C VAL A 751 6.151 4.951 68.965 1.00138.05 C -ATOM 5896 O VAL A 751 5.636 3.866 69.261 1.00131.42 O -ATOM 5897 CB VAL A 751 5.489 5.937 66.719 1.00132.28 C -ATOM 5898 CG1 VAL A 751 5.034 4.573 66.224 1.00121.10 C -ATOM 5899 CG2 VAL A 751 4.677 7.032 66.051 1.00126.29 C -ATOM 5900 N LYS A 752 7.420 5.230 69.274 1.00143.33 N -ATOM 5901 CA LYS A 752 8.178 4.286 70.089 1.00140.11 C -ATOM 5902 C LYS A 752 7.550 4.133 71.469 1.00135.82 C -ATOM 5903 O LYS A 752 7.530 3.033 72.031 1.00134.63 O -ATOM 5904 CB LYS A 752 9.639 4.723 70.200 1.00145.39 C -ATOM 5905 CG LYS A 752 10.463 4.424 68.958 1.00149.33 C -ATOM 5906 CD LYS A 752 11.846 5.046 69.040 1.00159.60 C -ATOM 5907 CE LYS A 752 12.623 4.819 67.754 1.00163.68 C -ATOM 5908 NZ LYS A 752 13.947 5.498 67.773 1.00168.46 N -ATOM 5909 N LYS A 753 7.014 5.224 72.024 1.00129.11 N -ATOM 5910 CA LYS A 753 6.330 5.136 73.311 1.00124.56 C -ATOM 5911 C LYS A 753 5.073 4.283 73.206 1.00121.83 C -ATOM 5912 O LYS A 753 4.787 3.469 74.092 1.00120.00 O -ATOM 5913 CB LYS A 753 5.978 6.533 73.821 1.00128.42 C -ATOM 5914 CG LYS A 753 7.172 7.379 74.210 1.00138.08 C -ATOM 5915 CD LYS A 753 6.744 8.789 74.578 1.00139.98 C -ATOM 5916 CE LYS A 753 7.944 9.650 74.932 1.00147.38 C -ATOM 5917 NZ LYS A 753 7.550 11.037 75.301 1.00146.36 N -ATOM 5918 N ILE A 754 4.304 4.469 72.132 1.00136.78 N -ATOM 5919 CA ILE A 754 3.109 3.658 71.910 1.00128.37 C -ATOM 5920 C ILE A 754 3.484 2.186 71.793 1.00131.52 C -ATOM 5921 O ILE A 754 2.774 1.304 72.291 1.00119.67 O -ATOM 5922 CB ILE A 754 2.356 4.153 70.662 1.00124.63 C -ATOM 5923 CG1 ILE A 754 2.066 5.648 70.777 1.00123.42 C -ATOM 5924 CG2 ILE A 754 1.062 3.378 70.471 1.00110.50 C -ATOM 5925 CD1 ILE A 754 1.571 6.282 69.508 1.00120.47 C -ATOM 5926 N GLU A 755 4.609 1.898 71.135 1.00133.25 N -ATOM 5927 CA GLU A 755 5.060 0.516 71.008 1.00135.13 C -ATOM 5928 C GLU A 755 5.545 -0.045 72.338 1.00136.66 C -ATOM 5929 O GLU A 755 5.413 -1.249 72.584 1.00137.62 O -ATOM 5930 CB GLU A 755 6.165 0.420 69.956 1.00134.67 C -ATOM 5931 CG GLU A 755 5.699 0.729 68.545 1.00133.35 C -ATOM 5932 CD GLU A 755 6.848 0.905 67.573 1.00134.03 C -ATOM 5933 OE1 GLU A 755 8.015 0.728 67.988 1.00129.02 O -ATOM 5934 OE2 GLU A 755 6.583 1.225 66.393 1.00128.61 O -ATOM 5935 N LYS A 756 6.115 0.806 73.196 1.00128.57 N -ATOM 5936 CA LYS A 756 6.569 0.357 74.510 1.00128.76 C -ATOM 5937 C LYS A 756 5.418 -0.240 75.310 1.00130.64 C -ATOM 5938 O LYS A 756 5.528 -1.348 75.849 1.00129.70 O -ATOM 5939 CB LYS A 756 7.208 1.521 75.269 1.00128.17 C -ATOM 5940 CG LYS A 756 7.560 1.200 76.712 1.00138.05 C -ATOM 5941 CD LYS A 756 8.002 2.444 77.466 1.00139.35 C -ATOM 5942 CE LYS A 756 8.154 2.159 78.952 1.00149.40 C -ATOM 5943 NZ LYS A 756 8.500 3.384 79.726 1.00161.84 N -ATOM 5944 N LYS A 757 4.303 0.479 75.393 1.00134.38 N -ATOM 5945 CA LYS A 757 3.110 -0.068 76.022 1.00127.70 C -ATOM 5946 C LYS A 757 2.535 -1.175 75.150 1.00142.03 C -ATOM 5947 O LYS A 757 2.385 -1.008 73.936 1.00149.13 O -ATOM 5948 CB LYS A 757 2.073 1.031 76.236 1.00117.53 C -ATOM 5949 CG LYS A 757 2.675 2.415 76.374 1.00118.60 C -ATOM 5950 CD LYS A 757 1.725 3.362 77.079 1.00128.23 C -ATOM 5951 CE LYS A 757 1.556 2.983 78.544 1.00124.18 C -ATOM 5952 NZ LYS A 757 0.683 3.942 79.278 1.00123.92 N -ATOM 5953 N ASN A 758 2.220 -2.313 75.764 1.00145.95 N -ATOM 5954 CA ASN A 758 1.659 -3.440 75.020 1.00159.17 C -ATOM 5955 C ASN A 758 0.139 -3.307 74.918 1.00157.61 C -ATOM 5956 O ASN A 758 -0.630 -4.171 75.339 1.00158.84 O -ATOM 5957 CB ASN A 758 2.071 -4.761 75.661 1.00167.04 C -ATOM 5958 CG ASN A 758 3.430 -5.238 75.179 1.00170.12 C -ATOM 5959 OD1 ASN A 758 4.169 -4.488 74.541 1.00151.30 O -ATOM 5960 ND2 ASN A 758 3.767 -6.488 75.482 1.00180.17 N -ATOM 5961 N PHE A 759 -0.282 -2.183 74.346 1.00160.36 N -ATOM 5962 CA PHE A 759 -1.681 -1.938 74.020 1.00150.36 C -ATOM 5963 C PHE A 759 -1.823 -1.949 72.505 1.00146.96 C -ATOM 5964 O PHE A 759 -1.364 -1.004 71.843 1.00141.45 O -ATOM 5965 CB PHE A 759 -2.143 -0.598 74.598 1.00145.62 C -ATOM 5966 CG PHE A 759 -3.623 -0.516 74.840 1.00153.10 C -ATOM 5967 CD1 PHE A 759 -4.230 -1.330 75.784 1.00152.65 C -ATOM 5968 CD2 PHE A 759 -4.407 0.387 74.139 1.00155.32 C -ATOM 5969 CE1 PHE A 759 -5.593 -1.253 76.017 1.00152.56 C -ATOM 5970 CE2 PHE A 759 -5.772 0.471 74.367 1.00140.95 C -ATOM 5971 CZ PHE A 759 -6.365 -0.351 75.305 1.00146.22 C -ATOM 5972 N PRO A 760 -2.423 -2.984 71.913 1.00133.47 N -ATOM 5973 CA PRO A 760 -2.452 -3.091 70.449 1.00128.06 C -ATOM 5974 C PRO A 760 -3.084 -1.873 69.793 1.00125.72 C -ATOM 5975 O PRO A 760 -3.881 -1.150 70.395 1.00124.01 O -ATOM 5976 CB PRO A 760 -3.282 -4.358 70.197 1.00121.66 C -ATOM 5977 CG PRO A 760 -3.964 -4.654 71.495 1.00118.73 C -ATOM 5978 CD PRO A 760 -3.050 -4.147 72.559 1.00132.04 C -ATOM 5979 N PHE A 761 -2.704 -1.657 68.530 1.00120.18 N -ATOM 5980 CA PHE A 761 -3.106 -0.448 67.821 1.00112.29 C -ATOM 5981 C PHE A 761 -4.617 -0.371 67.655 1.00116.99 C -ATOM 5982 O PHE A 761 -5.203 0.714 67.752 1.00111.36 O -ATOM 5983 CB PHE A 761 -2.417 -0.391 66.456 1.00107.70 C -ATOM 5984 CG PHE A 761 -3.052 0.576 65.499 1.00 98.90 C -ATOM 5985 CD1 PHE A 761 -2.735 1.923 65.542 1.00 98.52 C -ATOM 5986 CD2 PHE A 761 -3.968 0.138 64.555 1.00 99.75 C -ATOM 5987 CE1 PHE A 761 -3.320 2.816 64.666 1.00 97.00 C -ATOM 5988 CE2 PHE A 761 -4.559 1.024 63.679 1.00 95.07 C -ATOM 5989 CZ PHE A 761 -4.234 2.365 63.732 1.00 96.03 C -ATOM 5990 N GLU A 762 -5.263 -1.513 67.401 1.00136.55 N -ATOM 5991 CA GLU A 762 -6.688 -1.517 67.082 1.00137.31 C -ATOM 5992 C GLU A 762 -7.532 -0.928 68.204 1.00136.80 C -ATOM 5993 O GLU A 762 -8.581 -0.330 67.940 1.00137.63 O -ATOM 5994 CB GLU A 762 -7.147 -2.940 66.770 1.00150.19 C -ATOM 5995 CG GLU A 762 -6.484 -3.562 65.550 1.00171.30 C -ATOM 5996 CD GLU A 762 -7.163 -3.175 64.248 1.00169.50 C -ATOM 5997 OE1 GLU A 762 -8.346 -2.776 64.289 1.00167.33 O -ATOM 5998 OE2 GLU A 762 -6.515 -3.271 63.183 1.00164.10 O -ATOM 5999 N ARG A 763 -7.098 -1.077 69.454 1.00115.76 N -ATOM 6000 CA ARG A 763 -7.874 -0.539 70.562 1.00117.71 C -ATOM 6001 C ARG A 763 -7.773 0.977 70.679 1.00111.09 C -ATOM 6002 O ARG A 763 -8.527 1.565 71.461 1.00117.33 O -ATOM 6003 CB ARG A 763 -7.447 -1.205 71.871 1.00128.22 C -ATOM 6004 CG ARG A 763 -7.706 -2.710 71.898 1.00126.76 C -ATOM 6005 CD ARG A 763 -8.145 -3.186 73.276 1.00123.81 C -ATOM 6006 NE ARG A 763 -7.026 -3.369 74.193 1.00126.87 N -ATOM 6007 CZ ARG A 763 -6.525 -4.547 74.537 1.00126.28 C -ATOM 6008 NH1 ARG A 763 -7.019 -5.676 74.054 1.00121.15 N -ATOM 6009 NH2 ARG A 763 -5.504 -4.595 75.389 1.00123.33 N -ATOM 6010 N LEU A 764 -6.883 1.625 69.923 1.00108.78 N -ATOM 6011 CA LEU A 764 -6.888 3.083 69.883 1.00106.12 C -ATOM 6012 C LEU A 764 -8.117 3.624 69.165 1.00112.30 C -ATOM 6013 O LEU A 764 -8.461 4.798 69.343 1.00108.91 O -ATOM 6014 CB LEU A 764 -5.624 3.612 69.204 1.00109.05 C -ATOM 6015 CG LEU A 764 -4.256 3.167 69.726 1.00112.32 C -ATOM 6016 CD1 LEU A 764 -3.169 4.103 69.208 1.00109.27 C -ATOM 6017 CD2 LEU A 764 -4.229 3.085 71.243 1.00102.52 C -ATOM 6018 N TYR A 765 -8.768 2.798 68.340 1.00108.19 N -ATOM 6019 CA TYR A 765 -10.035 3.194 67.733 1.00111.58 C -ATOM 6020 C TYR A 765 -11.087 3.468 68.798 1.00117.23 C -ATOM 6021 O TYR A 765 -11.866 4.422 68.686 1.00116.28 O -ATOM 6022 CB TYR A 765 -10.524 2.104 66.778 1.00109.72 C -ATOM 6023 CG TYR A 765 -9.855 2.102 65.423 1.00 99.32 C -ATOM 6024 CD1 TYR A 765 -9.734 3.272 64.687 1.00100.87 C -ATOM 6025 CD2 TYR A 765 -9.347 0.929 64.880 1.00 98.02 C -ATOM 6026 CE1 TYR A 765 -9.124 3.276 63.446 1.00104.45 C -ATOM 6027 CE2 TYR A 765 -8.733 0.921 63.640 1.00103.91 C -ATOM 6028 CZ TYR A 765 -8.624 2.099 62.926 1.00100.41 C -ATOM 6029 OH TYR A 765 -8.016 2.103 61.689 1.00 82.20 O -ATOM 6030 N ASP A 766 -11.128 2.635 69.834 1.00125.21 N -ATOM 6031 CA ASP A 766 -12.098 2.772 70.919 1.00132.42 C -ATOM 6032 C ASP A 766 -11.448 3.447 72.125 1.00128.28 C -ATOM 6033 O ASP A 766 -11.361 2.885 73.218 1.00135.22 O -ATOM 6034 CB ASP A 766 -12.664 1.405 71.296 1.00133.81 C -ATOM 6035 CG ASP A 766 -12.865 0.499 70.096 1.00138.55 C -ATOM 6036 OD1 ASP A 766 -13.542 0.916 69.132 1.00144.63 O -ATOM 6037 OD2 ASP A 766 -12.340 -0.635 70.118 1.00142.98 O -ATOM 6038 N LEU A 767 -10.979 4.676 71.915 1.00126.36 N -ATOM 6039 CA LEU A 767 -10.258 5.380 72.963 1.00126.73 C -ATOM 6040 C LEU A 767 -10.405 6.882 72.784 1.00126.45 C -ATOM 6041 O LEU A 767 -10.331 7.396 71.665 1.00121.37 O -ATOM 6042 CB LEU A 767 -8.776 4.987 72.974 1.00125.29 C -ATOM 6043 CG LEU A 767 -8.164 4.846 74.366 1.00122.27 C -ATOM 6044 CD1 LEU A 767 -9.200 4.287 75.313 1.00121.84 C -ATOM 6045 CD2 LEU A 767 -6.949 3.937 74.334 1.00117.74 C -ATOM 6046 N ASN A 768 -10.618 7.571 73.901 1.00120.56 N -ATOM 6047 CA ASN A 768 -10.710 9.021 73.910 1.00122.92 C -ATOM 6048 C ASN A 768 -9.359 9.637 73.564 1.00126.39 C -ATOM 6049 O ASN A 768 -8.305 9.031 73.773 1.00131.44 O -ATOM 6050 CB ASN A 768 -11.168 9.504 75.288 1.00117.46 C -ATOM 6051 CG ASN A 768 -11.977 10.783 75.226 1.00120.10 C -ATOM 6052 OD1 ASN A 768 -11.825 11.589 74.310 1.00129.89 O -ATOM 6053 ND2 ASN A 768 -12.848 10.975 76.210 1.00116.68 N -ATOM 6054 N HIS A 769 -9.396 10.857 73.022 1.00120.11 N -ATOM 6055 CA HIS A 769 -8.154 11.594 72.813 1.00120.09 C -ATOM 6056 C HIS A 769 -7.458 11.866 74.142 1.00129.97 C -ATOM 6057 O HIS A 769 -6.227 11.776 74.242 1.00134.49 O -ATOM 6058 CB HIS A 769 -8.435 12.898 72.062 1.00113.02 C -ATOM 6059 CG HIS A 769 -9.286 13.867 72.821 1.00119.24 C -ATOM 6060 ND1 HIS A 769 -10.649 13.712 72.964 1.00138.02 N -ATOM 6061 CD2 HIS A 769 -8.968 15.010 73.474 1.00119.28 C -ATOM 6062 CE1 HIS A 769 -11.133 14.714 73.677 1.00135.55 C -ATOM 6063 NE2 HIS A 769 -10.133 15.516 73.998 1.00134.80 N -ATOM 6064 N ASN A 770 -8.238 12.173 75.184 1.00133.86 N -ATOM 6065 CA ASN A 770 -7.672 12.365 76.514 1.00128.94 C -ATOM 6066 C ASN A 770 -7.112 11.064 77.072 1.00133.68 C -ATOM 6067 O ASN A 770 -6.041 11.059 77.690 1.00141.05 O -ATOM 6068 CB ASN A 770 -8.727 12.943 77.457 1.00119.33 C -ATOM 6069 CG ASN A 770 -9.143 14.346 77.070 1.00116.88 C -ATOM 6070 OD1 ASN A 770 -8.370 15.090 76.469 1.00124.33 O -ATOM 6071 ND2 ASN A 770 -10.368 14.718 77.419 1.00119.93 N -ATOM 6072 N GLU A 771 -7.819 9.950 76.872 1.00124.53 N -ATOM 6073 CA GLU A 771 -7.295 8.672 77.339 1.00130.61 C -ATOM 6074 C GLU A 771 -6.057 8.262 76.552 1.00140.79 C -ATOM 6075 O GLU A 771 -5.148 7.635 77.109 1.00139.98 O -ATOM 6076 CB GLU A 771 -8.376 7.596 77.253 1.00124.19 C -ATOM 6077 CG GLU A 771 -8.176 6.437 78.214 1.00123.64 C -ATOM 6078 CD GLU A 771 -9.434 5.609 78.383 1.00123.61 C -ATOM 6079 OE1 GLU A 771 -10.492 6.032 77.867 1.00122.00 O -ATOM 6080 OE2 GLU A 771 -9.367 4.535 79.019 1.00120.73 O -ATOM 6081 N ILE A 772 -5.995 8.625 75.268 1.00162.03 N -ATOM 6082 CA ILE A 772 -4.775 8.422 74.487 1.00165.50 C -ATOM 6083 C ILE A 772 -3.620 9.202 75.102 1.00162.18 C -ATOM 6084 O ILE A 772 -2.530 8.660 75.333 1.00157.82 O -ATOM 6085 CB ILE A 772 -5.005 8.823 73.018 1.00162.03 C -ATOM 6086 CG1 ILE A 772 -5.882 7.790 72.306 1.00160.68 C -ATOM 6087 CG2 ILE A 772 -3.679 8.995 72.292 1.00160.78 C -ATOM 6088 CD1 ILE A 772 -5.291 6.406 72.285 1.00156.63 C -ATOM 6089 N GLY A 773 -3.844 10.491 75.374 1.00149.94 N -ATOM 6090 CA GLY A 773 -2.803 11.300 75.988 1.00154.78 C -ATOM 6091 C GLY A 773 -2.368 10.771 77.342 1.00151.85 C -ATOM 6092 O GLY A 773 -1.192 10.857 77.705 1.00155.86 O -ATOM 6093 N GLU A 774 -3.310 10.218 78.108 1.00153.67 N -ATOM 6094 CA GLU A 774 -2.960 9.634 79.400 1.00151.80 C -ATOM 6095 C GLU A 774 -2.125 8.373 79.224 1.00153.72 C -ATOM 6096 O GLU A 774 -1.158 8.155 79.963 1.00154.36 O -ATOM 6097 CB GLU A 774 -4.224 9.335 80.209 1.00150.13 C -ATOM 6098 CG GLU A 774 -3.962 8.644 81.545 1.00147.21 C -ATOM 6099 CD GLU A 774 -4.242 7.151 81.502 1.00149.03 C -ATOM 6100 OE1 GLU A 774 -5.413 6.770 81.291 1.00147.82 O -ATOM 6101 OE2 GLU A 774 -3.292 6.358 81.675 1.00150.02 O -ATOM 6102 N LEU A 775 -2.481 7.532 78.251 1.00158.40 N -ATOM 6103 CA LEU A 775 -1.714 6.316 78.011 1.00152.06 C -ATOM 6104 C LEU A 775 -0.286 6.649 77.594 1.00160.68 C -ATOM 6105 O LEU A 775 0.677 6.101 78.142 1.00155.81 O -ATOM 6106 CB LEU A 775 -2.403 5.460 76.948 1.00140.41 C -ATOM 6107 CG LEU A 775 -2.068 3.967 76.979 1.00126.16 C -ATOM 6108 CD1 LEU A 775 -2.597 3.331 78.255 1.00126.36 C -ATOM 6109 CD2 LEU A 775 -2.619 3.255 75.754 1.00121.72 C -ATOM 6110 N ILE A 776 -0.129 7.573 76.640 1.00183.69 N -ATOM 6111 CA ILE A 776 1.201 7.921 76.138 1.00181.68 C -ATOM 6112 C ILE A 776 1.982 8.802 77.100 1.00183.93 C -ATOM 6113 O ILE A 776 3.196 8.974 76.922 1.00191.00 O -ATOM 6114 CB ILE A 776 1.064 8.597 74.759 1.00175.16 C -ATOM 6115 CG1 ILE A 776 0.161 7.757 73.859 1.00181.34 C -ATOM 6116 CG2 ILE A 776 2.415 8.765 74.070 1.00175.47 C -ATOM 6117 CD1 ILE A 776 0.554 6.295 73.808 1.00168.35 C -ATOM 6118 N ARG A 777 1.328 9.342 78.130 1.00159.98 N -ATOM 6119 CA ARG A 777 1.858 10.342 79.052 1.00148.90 C -ATOM 6120 C ARG A 777 2.095 11.681 78.364 1.00145.66 C -ATOM 6121 O ARG A 777 2.501 12.639 79.030 1.00142.46 O -ATOM 6122 CB ARG A 777 3.155 9.892 79.745 1.00138.53 C -ATOM 6123 CG ARG A 777 3.029 8.607 80.556 1.00134.81 C -ATOM 6124 CD ARG A 777 2.363 8.848 81.905 1.00127.99 C -ATOM 6125 NE ARG A 777 3.104 9.809 82.716 1.00125.02 N -ATOM 6126 CZ ARG A 777 4.099 9.494 83.535 1.00121.07 C -ATOM 6127 NH1 ARG A 777 4.500 8.242 83.688 1.00119.85 N -ATOM 6128 NH2 ARG A 777 4.710 10.461 84.215 1.00120.76 N -ATOM 6129 N MET A 778 1.862 11.782 77.055 1.00144.42 N -ATOM 6130 CA MET A 778 1.921 13.052 76.340 1.00142.37 C -ATOM 6131 C MET A 778 0.501 13.511 76.049 1.00138.07 C -ATOM 6132 O MET A 778 -0.103 13.069 75.059 1.00137.36 O -ATOM 6133 CB MET A 778 2.717 12.915 75.041 1.00141.15 C -ATOM 6134 CG MET A 778 4.150 12.463 75.234 1.00142.42 C -ATOM 6135 SD MET A 778 5.110 12.771 73.744 1.00134.23 S -ATOM 6136 CE MET A 778 4.974 14.556 73.625 1.00131.92 C -ATOM 6137 N PRO A 779 -0.085 14.381 76.876 1.00138.81 N -ATOM 6138 CA PRO A 779 -1.479 14.778 76.627 1.00136.68 C -ATOM 6139 C PRO A 779 -1.646 15.603 75.365 1.00136.79 C -ATOM 6140 O PRO A 779 -2.657 15.457 74.666 1.00137.85 O -ATOM 6141 CB PRO A 779 -1.841 15.573 77.886 1.00135.04 C -ATOM 6142 CG PRO A 779 -0.539 16.109 78.374 1.00135.17 C -ATOM 6143 CD PRO A 779 0.486 15.055 78.055 1.00139.17 C -ATOM 6144 N LYS A 780 -0.681 16.469 75.052 1.00139.20 N -ATOM 6145 CA LYS A 780 -0.808 17.354 73.900 1.00138.93 C -ATOM 6146 C LYS A 780 -0.813 16.594 72.579 1.00136.81 C -ATOM 6147 O LYS A 780 -1.316 17.114 71.578 1.00133.78 O -ATOM 6148 CB LYS A 780 0.327 18.375 73.909 1.00140.89 C -ATOM 6149 CG LYS A 780 0.591 18.968 75.280 1.00144.73 C -ATOM 6150 CD LYS A 780 2.081 19.130 75.528 1.00152.33 C -ATOM 6151 CE LYS A 780 2.368 19.529 76.966 1.00148.55 C -ATOM 6152 NZ LYS A 780 3.829 19.565 77.247 1.00142.35 N -ATOM 6153 N MET A 781 -0.270 15.380 72.550 1.00126.96 N -ATOM 6154 CA MET A 781 -0.226 14.630 71.304 1.00120.17 C -ATOM 6155 C MET A 781 -1.486 13.818 71.055 1.00117.80 C -ATOM 6156 O MET A 781 -1.638 13.273 69.955 1.00113.53 O -ATOM 6157 CB MET A 781 0.975 13.686 71.291 1.00119.20 C -ATOM 6158 CG MET A 781 2.319 14.372 71.189 1.00125.57 C -ATOM 6159 SD MET A 781 2.591 15.204 69.610 1.00119.95 S -ATOM 6160 CE MET A 781 2.221 16.910 70.029 1.00114.12 C -ATOM 6161 N GLY A 782 -2.371 13.716 72.052 1.00128.44 N -ATOM 6162 CA GLY A 782 -3.472 12.769 71.969 1.00123.54 C -ATOM 6163 C GLY A 782 -4.453 13.104 70.865 1.00110.96 C -ATOM 6164 O GLY A 782 -4.936 12.215 70.163 1.00105.54 O -ATOM 6165 N LYS A 783 -4.752 14.392 70.697 1.00104.68 N -ATOM 6166 CA LYS A 783 -5.679 14.828 69.660 1.00105.20 C -ATOM 6167 C LYS A 783 -5.173 14.454 68.272 1.00106.41 C -ATOM 6168 O LYS A 783 -5.906 13.867 67.468 1.00 99.61 O -ATOM 6169 CB LYS A 783 -5.893 16.338 69.773 1.00101.78 C -ATOM 6170 CG LYS A 783 -6.947 16.755 70.786 1.00102.97 C -ATOM 6171 CD LYS A 783 -7.431 18.162 70.479 1.00104.50 C -ATOM 6172 CE LYS A 783 -8.372 18.688 71.547 1.00106.07 C -ATOM 6173 NZ LYS A 783 -8.809 20.078 71.235 1.00 96.94 N -ATOM 6174 N THR A 784 -3.916 14.789 67.972 1.00106.60 N -ATOM 6175 CA THR A 784 -3.362 14.481 66.658 1.00100.17 C -ATOM 6176 C THR A 784 -3.215 12.976 66.457 1.00 99.48 C -ATOM 6177 O THR A 784 -3.408 12.471 65.341 1.00101.44 O -ATOM 6178 CB THR A 784 -2.018 15.184 66.477 1.00 99.56 C -ATOM 6179 OG1 THR A 784 -1.255 15.073 67.686 1.00105.60 O -ATOM 6180 CG2 THR A 784 -2.223 16.656 66.140 1.00 92.46 C -ATOM 6181 N ILE A 785 -2.881 12.241 67.524 1.00100.23 N -ATOM 6182 CA ILE A 785 -2.815 10.786 67.419 1.00 98.95 C -ATOM 6183 C ILE A 785 -4.186 10.222 67.074 1.00 98.45 C -ATOM 6184 O ILE A 785 -4.310 9.323 66.236 1.00 99.66 O -ATOM 6185 CB ILE A 785 -2.258 10.175 68.719 1.00102.72 C -ATOM 6186 CG1 ILE A 785 -0.774 10.508 68.877 1.00105.08 C -ATOM 6187 CG2 ILE A 785 -2.458 8.667 68.737 1.00 95.90 C -ATOM 6188 CD1 ILE A 785 -0.160 9.964 70.153 1.00108.89 C -ATOM 6189 N HIS A 786 -5.237 10.752 67.706 1.00 94.66 N -ATOM 6190 CA HIS A 786 -6.602 10.343 67.386 1.00 98.07 C -ATOM 6191 C HIS A 786 -6.946 10.660 65.936 1.00 95.30 C -ATOM 6192 O HIS A 786 -7.559 9.840 65.234 1.00100.37 O -ATOM 6193 CB HIS A 786 -7.577 11.038 68.341 1.00101.40 C -ATOM 6194 CG HIS A 786 -9.019 10.769 68.044 1.00 95.99 C -ATOM 6195 ND1 HIS A 786 -9.608 9.543 68.264 1.00 94.39 N -ATOM 6196 CD2 HIS A 786 -9.993 11.573 67.557 1.00 91.86 C -ATOM 6197 CE1 HIS A 786 -10.881 9.601 67.917 1.00106.70 C -ATOM 6198 NE2 HIS A 786 -11.140 10.822 67.484 1.00106.98 N -ATOM 6199 N LYS A 787 -6.562 11.855 65.475 1.00 93.32 N -ATOM 6200 CA LYS A 787 -6.758 12.230 64.077 1.00 93.41 C -ATOM 6201 C LYS A 787 -6.149 11.194 63.143 1.00 91.44 C -ATOM 6202 O LYS A 787 -6.824 10.665 62.253 1.00 86.56 O -ATOM 6203 CB LYS A 787 -6.147 13.606 63.803 1.00 91.39 C -ATOM 6204 CG LYS A 787 -5.970 13.911 62.316 1.00 88.31 C -ATOM 6205 CD LYS A 787 -4.970 15.037 62.090 1.00 98.40 C -ATOM 6206 CE LYS A 787 -4.540 15.133 60.628 1.00 96.28 C -ATOM 6207 NZ LYS A 787 -3.418 16.103 60.438 1.00 91.35 N -ATOM 6208 N TYR A 788 -4.867 10.887 63.341 1.00 91.10 N -ATOM 6209 CA TYR A 788 -4.196 9.948 62.446 1.00 90.90 C -ATOM 6210 C TYR A 788 -4.750 8.535 62.586 1.00 86.86 C -ATOM 6211 O TYR A 788 -4.772 7.783 61.605 1.00 95.38 O -ATOM 6212 CB TYR A 788 -2.687 9.967 62.691 1.00 92.91 C -ATOM 6213 CG TYR A 788 -2.004 11.167 62.076 1.00 93.69 C -ATOM 6214 CD1 TYR A 788 -1.600 11.154 60.747 1.00 92.53 C -ATOM 6215 CD2 TYR A 788 -1.779 12.318 62.816 1.00 95.62 C -ATOM 6216 CE1 TYR A 788 -0.981 12.250 60.176 1.00 94.07 C -ATOM 6217 CE2 TYR A 788 -1.162 13.419 62.257 1.00 99.86 C -ATOM 6218 CZ TYR A 788 -0.765 13.381 60.936 1.00 98.82 C -ATOM 6219 OH TYR A 788 -0.151 14.479 60.379 1.00102.16 O -ATOM 6220 N VAL A 789 -5.205 8.154 63.780 1.00 95.74 N -ATOM 6221 CA VAL A 789 -5.827 6.844 63.946 1.00102.88 C -ATOM 6222 C VAL A 789 -7.085 6.750 63.093 1.00 99.70 C -ATOM 6223 O VAL A 789 -7.345 5.725 62.449 1.00 86.98 O -ATOM 6224 CB VAL A 789 -6.118 6.573 65.436 1.00 96.37 C -ATOM 6225 CG1 VAL A 789 -7.117 5.442 65.591 1.00100.11 C -ATOM 6226 CG2 VAL A 789 -4.835 6.230 66.173 1.00 92.96 C -ATOM 6227 N HIS A 790 -7.874 7.822 63.053 1.00105.55 N -ATOM 6228 CA HIS A 790 -9.083 7.799 62.239 1.00111.45 C -ATOM 6229 C HIS A 790 -8.838 8.169 60.782 1.00107.52 C -ATOM 6230 O HIS A 790 -9.768 8.073 59.972 1.00103.76 O -ATOM 6231 CB HIS A 790 -10.153 8.710 62.846 1.00114.04 C -ATOM 6232 CG HIS A 790 -10.971 8.035 63.900 1.00119.04 C -ATOM 6233 ND1 HIS A 790 -10.446 7.650 65.115 1.00119.98 N -ATOM 6234 CD2 HIS A 790 -12.267 7.641 63.909 1.00128.35 C -ATOM 6235 CE1 HIS A 790 -11.387 7.065 65.834 1.00127.95 C -ATOM 6236 NE2 HIS A 790 -12.501 7.047 65.125 1.00135.90 N -ATOM 6237 N LEU A 791 -7.620 8.584 60.430 1.00105.03 N -ATOM 6238 CA LEU A 791 -7.219 8.706 59.034 1.00 87.45 C -ATOM 6239 C LEU A 791 -6.702 7.396 58.462 1.00 76.92 C -ATOM 6240 O LEU A 791 -6.716 7.221 57.240 1.00 84.42 O -ATOM 6241 CB LEU A 791 -6.140 9.783 58.875 1.00 76.43 C -ATOM 6242 CG LEU A 791 -6.592 11.180 58.443 1.00 86.56 C -ATOM 6243 CD1 LEU A 791 -7.597 11.767 59.421 1.00 96.47 C -ATOM 6244 CD2 LEU A 791 -5.396 12.107 58.283 1.00 87.94 C -ATOM 6245 N PHE A 792 -6.250 6.486 59.315 1.00 76.29 N -ATOM 6246 CA PHE A 792 -5.779 5.186 58.863 1.00 76.78 C -ATOM 6247 C PHE A 792 -6.907 4.444 58.150 1.00 75.79 C -ATOM 6248 O PHE A 792 -8.034 4.403 58.660 1.00 82.71 O -ATOM 6249 CB PHE A 792 -5.276 4.378 60.059 1.00 80.14 C -ATOM 6250 CG PHE A 792 -4.547 3.115 59.691 1.00 69.04 C -ATOM 6251 CD1 PHE A 792 -3.191 3.137 59.423 1.00 71.69 C -ATOM 6252 CD2 PHE A 792 -5.213 1.903 59.645 1.00 68.14 C -ATOM 6253 CE1 PHE A 792 -2.516 1.974 59.099 1.00 75.72 C -ATOM 6254 CE2 PHE A 792 -4.542 0.737 59.321 1.00 68.48 C -ATOM 6255 CZ PHE A 792 -3.194 0.773 59.049 1.00 69.70 C -ATOM 6256 N PRO A 793 -6.656 3.865 56.977 1.00 77.11 N -ATOM 6257 CA PRO A 793 -7.732 3.176 56.252 1.00 77.06 C -ATOM 6258 C PRO A 793 -8.180 1.911 56.972 1.00 71.70 C -ATOM 6259 O PRO A 793 -7.361 1.101 57.409 1.00 69.23 O -ATOM 6260 CB PRO A 793 -7.098 2.855 54.890 1.00 73.17 C -ATOM 6261 CG PRO A 793 -5.622 2.883 55.133 1.00 60.49 C -ATOM 6262 CD PRO A 793 -5.412 3.932 56.190 1.00 73.22 C -ATOM 6263 N LYS A 794 -9.497 1.756 57.097 1.00 75.97 N -ATOM 6264 CA LYS A 794 -10.103 0.505 57.526 1.00 79.48 C -ATOM 6265 C LYS A 794 -11.396 0.310 56.748 1.00 76.60 C -ATOM 6266 O LYS A 794 -12.124 1.272 56.482 1.00 71.38 O -ATOM 6267 CB LYS A 794 -10.375 0.472 59.041 1.00 84.87 C -ATOM 6268 CG LYS A 794 -11.353 1.518 59.540 1.00 83.13 C -ATOM 6269 CD LYS A 794 -11.905 1.149 60.906 1.00 88.08 C -ATOM 6270 CE LYS A 794 -12.667 -0.168 60.856 1.00 88.53 C -ATOM 6271 NZ LYS A 794 -13.390 -0.450 62.132 1.00 87.44 N -ATOM 6272 N LEU A 795 -11.666 -0.933 56.368 1.00 73.04 N -ATOM 6273 CA LEU A 795 -12.821 -1.261 55.549 1.00 77.77 C -ATOM 6274 C LEU A 795 -13.787 -2.130 56.337 1.00 81.52 C -ATOM 6275 O LEU A 795 -13.369 -2.986 57.124 1.00 80.20 O -ATOM 6276 CB LEU A 795 -12.405 -1.987 54.265 1.00 70.26 C -ATOM 6277 CG LEU A 795 -11.527 -1.209 53.286 1.00 59.08 C -ATOM 6278 CD1 LEU A 795 -11.430 -1.955 51.966 1.00 54.87 C -ATOM 6279 CD2 LEU A 795 -12.053 0.203 53.076 1.00 59.01 C -ATOM 6280 N GLU A 796 -15.078 -1.900 56.125 1.00 82.33 N -ATOM 6281 CA GLU A 796 -16.119 -2.774 56.644 1.00 91.00 C -ATOM 6282 C GLU A 796 -16.538 -3.752 55.555 1.00 81.74 C -ATOM 6283 O GLU A 796 -16.637 -3.384 54.380 1.00 70.46 O -ATOM 6284 CB GLU A 796 -17.330 -1.973 57.125 1.00100.82 C -ATOM 6285 CG GLU A 796 -17.064 -1.073 58.321 1.00 98.98 C -ATOM 6286 CD GLU A 796 -18.310 -0.329 58.763 1.00 97.41 C -ATOM 6287 OE1 GLU A 796 -19.424 -0.768 58.402 1.00 95.01 O -ATOM 6288 OE2 GLU A 796 -18.176 0.696 59.464 1.00105.26 O -ATOM 6289 N LEU A 797 -16.780 -4.998 55.951 1.00 77.48 N -ATOM 6290 CA LEU A 797 -17.115 -6.066 55.023 1.00 73.01 C -ATOM 6291 C LEU A 797 -18.439 -6.704 55.413 1.00 73.54 C -ATOM 6292 O LEU A 797 -18.677 -6.990 56.590 1.00 79.77 O -ATOM 6293 CB LEU A 797 -16.019 -7.134 54.992 1.00 75.27 C -ATOM 6294 CG LEU A 797 -14.623 -6.658 54.598 1.00 67.88 C -ATOM 6295 CD1 LEU A 797 -13.688 -7.847 54.462 1.00 68.40 C -ATOM 6296 CD2 LEU A 797 -14.680 -5.858 53.308 1.00 63.62 C -ATOM 6297 N SER A 798 -19.291 -6.927 54.415 1.00 75.88 N -ATOM 6298 CA SER A 798 -20.558 -7.623 54.587 1.00 69.17 C -ATOM 6299 C SER A 798 -20.793 -8.502 53.370 1.00 67.47 C -ATOM 6300 O SER A 798 -20.460 -8.118 52.245 1.00 77.13 O -ATOM 6301 CB SER A 798 -21.719 -6.640 54.779 1.00 75.28 C -ATOM 6302 OG SER A 798 -21.530 -5.474 53.993 1.00 77.08 O -ATOM 6303 N VAL A 799 -21.370 -9.679 53.594 1.00 70.05 N -ATOM 6304 CA VAL A 799 -21.433 -10.723 52.580 1.00 78.06 C -ATOM 6305 C VAL A 799 -22.866 -11.216 52.431 1.00 88.37 C -ATOM 6306 O VAL A 799 -23.590 -11.373 53.420 1.00 97.52 O -ATOM 6307 CB VAL A 799 -20.488 -11.891 52.931 1.00 78.44 C -ATOM 6308 CG1 VAL A 799 -20.749 -12.363 54.350 1.00 90.68 C -ATOM 6309 CG2 VAL A 799 -20.651 -13.036 51.943 1.00 81.91 C -ATOM 6310 N HIS A 800 -23.275 -11.449 51.185 1.00 82.19 N -ATOM 6311 CA HIS A 800 -24.530 -12.117 50.869 1.00 70.82 C -ATOM 6312 C HIS A 800 -24.228 -13.234 49.886 1.00 72.72 C -ATOM 6313 O HIS A 800 -23.712 -12.975 48.793 1.00 81.84 O -ATOM 6314 CB HIS A 800 -25.548 -11.145 50.275 1.00 74.64 C -ATOM 6315 CG HIS A 800 -26.846 -11.792 49.915 1.00 81.92 C -ATOM 6316 ND1 HIS A 800 -27.651 -12.407 50.849 1.00 89.51 N -ATOM 6317 CD2 HIS A 800 -27.470 -11.940 48.723 1.00 87.15 C -ATOM 6318 CE1 HIS A 800 -28.721 -12.896 50.250 1.00 90.08 C -ATOM 6319 NE2 HIS A 800 -28.636 -12.627 48.960 1.00 85.32 N -ATOM 6320 N LEU A 801 -24.543 -14.468 50.266 1.00 68.76 N -ATOM 6321 CA LEU A 801 -24.260 -15.622 49.427 1.00 72.04 C -ATOM 6322 C LEU A 801 -25.549 -16.349 49.069 1.00 76.59 C -ATOM 6323 O LEU A 801 -26.513 -16.361 49.841 1.00 80.79 O -ATOM 6324 CB LEU A 801 -23.286 -16.592 50.111 1.00 68.17 C -ATOM 6325 CG LEU A 801 -23.818 -17.599 51.130 1.00 76.71 C -ATOM 6326 CD1 LEU A 801 -22.715 -18.575 51.514 1.00 77.54 C -ATOM 6327 CD2 LEU A 801 -24.372 -16.904 52.367 1.00 89.79 C -ATOM 6328 N GLN A 802 -25.553 -16.952 47.879 1.00 71.45 N -ATOM 6329 CA GLN A 802 -26.669 -17.739 47.372 1.00 66.33 C -ATOM 6330 C GLN A 802 -26.137 -18.859 46.487 1.00 67.99 C -ATOM 6331 O GLN A 802 -25.412 -18.591 45.521 1.00 84.53 O -ATOM 6332 CB GLN A 802 -27.650 -16.855 46.602 1.00 70.81 C -ATOM 6333 CG GLN A 802 -27.007 -15.665 45.916 1.00 77.80 C -ATOM 6334 CD GLN A 802 -28.030 -14.750 45.269 1.00 85.76 C -ATOM 6335 OE1 GLN A 802 -27.727 -14.034 44.310 1.00 91.79 O -ATOM 6336 NE2 GLN A 802 -29.250 -14.768 45.793 1.00 82.60 N -ATOM 6337 N PRO A 803 -26.457 -20.118 46.784 1.00 67.68 N -ATOM 6338 CA PRO A 803 -25.884 -21.222 46.006 1.00 76.26 C -ATOM 6339 C PRO A 803 -26.391 -21.224 44.572 1.00 85.95 C -ATOM 6340 O PRO A 803 -27.577 -21.014 44.310 1.00 83.47 O -ATOM 6341 CB PRO A 803 -26.350 -22.475 46.759 1.00 75.93 C -ATOM 6342 CG PRO A 803 -26.743 -21.996 48.110 1.00 79.53 C -ATOM 6343 CD PRO A 803 -27.258 -20.604 47.916 1.00 79.29 C -ATOM 6344 N ILE A 804 -25.469 -21.458 43.643 1.00 91.72 N -ATOM 6345 CA ILE A 804 -25.801 -21.637 42.238 1.00 81.91 C -ATOM 6346 C ILE A 804 -25.835 -23.111 41.857 1.00 78.00 C -ATOM 6347 O ILE A 804 -26.753 -23.555 41.167 1.00 80.48 O -ATOM 6348 CB ILE A 804 -24.811 -20.851 41.355 1.00 73.40 C -ATOM 6349 CG1 ILE A 804 -25.184 -19.370 41.343 1.00 70.21 C -ATOM 6350 CG2 ILE A 804 -24.796 -21.406 39.946 1.00 88.36 C -ATOM 6351 CD1 ILE A 804 -26.482 -19.093 40.628 1.00 67.10 C -ATOM 6352 N THR A 805 -24.851 -23.883 42.310 1.00 78.94 N -ATOM 6353 CA THR A 805 -24.874 -25.327 42.131 1.00 85.04 C -ATOM 6354 C THR A 805 -24.028 -25.952 43.229 1.00 92.49 C -ATOM 6355 O THR A 805 -23.307 -25.260 43.952 1.00 92.87 O -ATOM 6356 CB THR A 805 -24.366 -25.739 40.745 1.00 96.17 C -ATOM 6357 OG1 THR A 805 -24.511 -27.157 40.583 1.00105.65 O -ATOM 6358 CG2 THR A 805 -22.900 -25.361 40.579 1.00 97.46 C -ATOM 6359 N ARG A 806 -24.110 -27.282 43.339 1.00 91.83 N -ATOM 6360 CA ARG A 806 -23.370 -28.000 44.374 1.00 92.48 C -ATOM 6361 C ARG A 806 -21.870 -27.751 44.322 1.00 99.86 C -ATOM 6362 O ARG A 806 -21.166 -28.138 45.261 1.00100.21 O -ATOM 6363 CB ARG A 806 -23.621 -29.503 44.272 1.00 93.01 C -ATOM 6364 CG ARG A 806 -24.962 -29.945 44.809 1.00103.04 C -ATOM 6365 CD ARG A 806 -24.818 -31.192 45.661 1.00110.87 C -ATOM 6366 NE ARG A 806 -25.862 -31.284 46.675 1.00114.39 N -ATOM 6367 CZ ARG A 806 -25.745 -31.969 47.805 1.00120.43 C -ATOM 6368 NH1 ARG A 806 -24.640 -32.635 48.098 1.00124.89 N -ATOM 6369 NH2 ARG A 806 -26.758 -31.976 48.668 1.00126.38 N -ATOM 6370 N SER A 807 -21.364 -27.125 43.260 1.00 97.77 N -ATOM 6371 CA SER A 807 -19.949 -26.823 43.150 1.00 96.22 C -ATOM 6372 C SER A 807 -19.641 -25.334 43.162 1.00 91.50 C -ATOM 6373 O SER A 807 -18.467 -24.971 43.274 1.00 96.94 O -ATOM 6374 CB SER A 807 -19.369 -27.444 41.869 1.00107.78 C -ATOM 6375 OG SER A 807 -19.908 -26.827 40.711 1.00111.61 O -ATOM 6376 N THR A 808 -20.645 -24.465 43.058 1.00 82.85 N -ATOM 6377 CA THR A 808 -20.383 -23.039 42.903 1.00 84.43 C -ATOM 6378 C THR A 808 -21.394 -22.219 43.689 1.00 78.86 C -ATOM 6379 O THR A 808 -22.602 -22.476 43.617 1.00 89.02 O -ATOM 6380 CB THR A 808 -20.414 -22.633 41.423 1.00 89.24 C -ATOM 6381 OG1 THR A 808 -19.435 -23.391 40.700 1.00101.18 O -ATOM 6382 CG2 THR A 808 -20.117 -21.143 41.260 1.00 70.87 C -ATOM 6383 N LEU A 809 -20.890 -21.225 44.421 1.00 62.83 N -ATOM 6384 CA LEU A 809 -21.708 -20.302 45.194 1.00 71.00 C -ATOM 6385 C LEU A 809 -21.463 -18.877 44.717 1.00 65.08 C -ATOM 6386 O LEU A 809 -20.309 -18.455 44.570 1.00 62.60 O -ATOM 6387 CB LEU A 809 -21.390 -20.400 46.687 1.00 84.59 C -ATOM 6388 CG LEU A 809 -21.114 -21.785 47.270 1.00 83.71 C -ATOM 6389 CD1 LEU A 809 -20.726 -21.651 48.734 1.00 82.33 C -ATOM 6390 CD2 LEU A 809 -22.320 -22.700 47.104 1.00 82.16 C -ATOM 6391 N LYS A 810 -22.550 -18.140 44.491 1.00 64.55 N -ATOM 6392 CA LYS A 810 -22.463 -16.723 44.161 1.00 65.95 C -ATOM 6393 C LYS A 810 -22.346 -15.900 45.439 1.00 68.62 C -ATOM 6394 O LYS A 810 -23.178 -16.022 46.342 1.00 74.15 O -ATOM 6395 CB LYS A 810 -23.687 -16.281 43.357 1.00 65.66 C -ATOM 6396 CG LYS A 810 -23.997 -14.794 43.492 1.00 72.90 C -ATOM 6397 CD LYS A 810 -25.052 -14.319 42.501 1.00 81.46 C -ATOM 6398 CE LYS A 810 -24.431 -13.923 41.167 1.00 80.38 C -ATOM 6399 NZ LYS A 810 -25.360 -13.101 40.338 1.00 76.09 N -ATOM 6400 N VAL A 811 -21.318 -15.056 45.509 1.00 55.43 N -ATOM 6401 CA VAL A 811 -21.025 -14.235 46.675 1.00 57.31 C -ATOM 6402 C VAL A 811 -21.141 -12.769 46.285 1.00 63.19 C -ATOM 6403 O VAL A 811 -20.652 -12.360 45.224 1.00 65.58 O -ATOM 6404 CB VAL A 811 -19.617 -14.539 47.224 1.00 60.82 C -ATOM 6405 CG1 VAL A 811 -19.305 -13.661 48.427 1.00 67.92 C -ATOM 6406 CG2 VAL A 811 -19.487 -16.019 47.563 1.00 58.85 C -ATOM 6407 N GLU A 812 -21.780 -11.976 47.146 1.00 63.30 N -ATOM 6408 CA GLU A 812 -21.947 -10.537 46.940 1.00 60.51 C -ATOM 6409 C GLU A 812 -21.367 -9.806 48.151 1.00 71.23 C -ATOM 6410 O GLU A 812 -22.083 -9.471 49.097 1.00 78.83 O -ATOM 6411 CB GLU A 812 -23.410 -10.188 46.718 1.00 62.74 C -ATOM 6412 CG GLU A 812 -24.089 -11.068 45.681 1.00 78.08 C -ATOM 6413 CD GLU A 812 -25.508 -10.630 45.369 1.00 89.16 C -ATOM 6414 OE1 GLU A 812 -26.026 -9.739 46.077 1.00 91.44 O -ATOM 6415 OE2 GLU A 812 -26.101 -11.178 44.412 1.00 87.60 O -ATOM 6416 N LEU A 813 -20.060 -9.557 48.108 1.00 63.87 N -ATOM 6417 CA LEU A 813 -19.359 -8.869 49.183 1.00 58.96 C -ATOM 6418 C LEU A 813 -19.626 -7.370 49.111 1.00 57.81 C -ATOM 6419 O LEU A 813 -19.444 -6.746 48.064 1.00 57.11 O -ATOM 6420 CB LEU A 813 -17.858 -9.147 49.075 1.00 71.17 C -ATOM 6421 CG LEU A 813 -16.870 -8.446 50.007 1.00 73.17 C -ATOM 6422 CD1 LEU A 813 -16.406 -9.399 51.097 1.00 72.08 C -ATOM 6423 CD2 LEU A 813 -15.684 -7.910 49.213 1.00 55.09 C -ATOM 6424 N THR A 814 -20.052 -6.785 50.220 1.00 65.03 N -ATOM 6425 CA THR A 814 -20.330 -5.354 50.273 1.00 68.01 C -ATOM 6426 C THR A 814 -19.229 -4.687 51.086 1.00 66.17 C -ATOM 6427 O THR A 814 -19.123 -4.904 52.299 1.00 75.73 O -ATOM 6428 CB THR A 814 -21.706 -5.072 50.870 1.00 64.19 C -ATOM 6429 OG1 THR A 814 -22.689 -5.876 50.202 1.00 62.33 O -ATOM 6430 CG2 THR A 814 -22.060 -3.593 50.709 1.00 56.19 C -ATOM 6431 N ILE A 815 -18.416 -3.881 50.413 1.00 75.46 N -ATOM 6432 CA ILE A 815 -17.315 -3.168 51.045 1.00 67.23 C -ATOM 6433 C ILE A 815 -17.807 -1.785 51.445 1.00 63.05 C -ATOM 6434 O ILE A 815 -18.308 -1.024 50.607 1.00 70.22 O -ATOM 6435 CB ILE A 815 -16.100 -3.081 50.109 1.00 62.09 C -ATOM 6436 CG1 ILE A 815 -15.401 -4.439 50.023 1.00 51.14 C -ATOM 6437 CG2 ILE A 815 -15.136 -1.990 50.563 1.00 48.55 C -ATOM 6438 CD1 ILE A 815 -14.204 -4.442 49.114 1.00 68.00 C -ATOM 6439 N THR A 816 -17.674 -1.470 52.732 1.00 73.07 N -ATOM 6440 CA THR A 816 -18.069 -0.194 53.292 1.00 86.88 C -ATOM 6441 C THR A 816 -16.845 0.502 53.873 1.00 86.86 C -ATOM 6442 O THR A 816 -16.108 -0.105 54.662 1.00 81.46 O -ATOM 6443 CB THR A 816 -19.136 -0.372 54.393 1.00 89.41 C -ATOM 6444 OG1 THR A 816 -20.001 -1.468 54.063 1.00 75.40 O -ATOM 6445 CG2 THR A 816 -19.967 0.898 54.549 1.00 80.52 C -ATOM 6446 N PRO A 817 -16.592 1.756 53.512 1.00 86.63 N -ATOM 6447 CA PRO A 817 -15.468 2.479 54.110 1.00 90.06 C -ATOM 6448 C PRO A 817 -15.773 2.857 55.549 1.00 97.29 C -ATOM 6449 O PRO A 817 -16.932 3.001 55.946 1.00108.79 O -ATOM 6450 CB PRO A 817 -15.344 3.722 53.226 1.00 90.83 C -ATOM 6451 CG PRO A 817 -16.748 3.962 52.773 1.00103.51 C -ATOM 6452 CD PRO A 817 -17.349 2.595 52.569 1.00 97.89 C -ATOM 6453 N ASP A 818 -14.711 3.021 56.337 1.00 90.98 N -ATOM 6454 CA ASP A 818 -14.875 3.377 57.741 1.00 93.69 C -ATOM 6455 C ASP A 818 -13.707 4.234 58.213 1.00 91.65 C -ATOM 6456 O ASP A 818 -13.171 4.032 59.307 1.00 94.30 O -ATOM 6457 CB ASP A 818 -15.015 2.132 58.622 1.00 93.69 C -ATOM 6458 CG ASP A 818 -15.610 2.448 59.981 1.00108.86 C -ATOM 6459 OD1 ASP A 818 -16.238 3.520 60.117 1.00109.36 O -ATOM 6460 OD2 ASP A 818 -15.443 1.632 60.912 1.00112.37 O -ATOM 6461 N PHE A 819 -13.303 5.205 57.398 1.00 84.82 N -ATOM 6462 CA PHE A 819 -12.222 6.094 57.791 1.00 87.08 C -ATOM 6463 C PHE A 819 -12.379 7.427 57.078 1.00 84.87 C -ATOM 6464 O PHE A 819 -13.061 7.534 56.057 1.00 92.25 O -ATOM 6465 CB PHE A 819 -10.847 5.482 57.494 1.00 91.38 C -ATOM 6466 CG PHE A 819 -10.573 5.271 56.031 1.00 87.91 C -ATOM 6467 CD1 PHE A 819 -11.002 4.119 55.390 1.00 83.62 C -ATOM 6468 CD2 PHE A 819 -9.874 6.221 55.298 1.00 84.35 C -ATOM 6469 CE1 PHE A 819 -10.745 3.921 54.043 1.00 79.99 C -ATOM 6470 CE2 PHE A 819 -9.617 6.030 53.951 1.00 77.95 C -ATOM 6471 CZ PHE A 819 -10.053 4.878 53.324 1.00 73.00 C -ATOM 6472 N GLN A 820 -11.741 8.448 57.640 1.00 84.13 N -ATOM 6473 CA GLN A 820 -11.718 9.762 57.019 1.00 91.00 C -ATOM 6474 C GLN A 820 -10.704 9.781 55.884 1.00 91.87 C -ATOM 6475 O GLN A 820 -9.583 9.284 56.024 1.00 93.82 O -ATOM 6476 CB GLN A 820 -11.371 10.835 58.053 1.00 96.30 C -ATOM 6477 CG GLN A 820 -11.375 12.262 57.516 1.00 91.87 C -ATOM 6478 CD GLN A 820 -12.774 12.837 57.376 1.00101.97 C -ATOM 6479 OE1 GLN A 820 -13.620 12.283 56.673 1.00102.17 O -ATOM 6480 NE2 GLN A 820 -13.024 13.955 58.051 1.00106.26 N -ATOM 6481 N TRP A 821 -11.103 10.354 54.754 1.00 95.09 N -ATOM 6482 CA TRP A 821 -10.216 10.471 53.607 1.00 90.36 C -ATOM 6483 C TRP A 821 -9.448 11.782 53.690 1.00 94.78 C -ATOM 6484 O TRP A 821 -10.023 12.830 54.001 1.00 94.00 O -ATOM 6485 CB TRP A 821 -11.000 10.401 52.296 1.00 92.11 C -ATOM 6486 CG TRP A 821 -10.129 10.113 51.106 1.00 96.13 C -ATOM 6487 CD1 TRP A 821 -9.426 11.017 50.358 1.00 94.00 C -ATOM 6488 CD2 TRP A 821 -9.864 8.828 50.533 1.00 85.88 C -ATOM 6489 NE1 TRP A 821 -8.742 10.372 49.356 1.00 84.95 N -ATOM 6490 CE2 TRP A 821 -8.995 9.027 49.442 1.00 82.83 C -ATOM 6491 CE3 TRP A 821 -10.278 7.527 50.836 1.00 82.66 C -ATOM 6492 CZ2 TRP A 821 -8.536 7.976 48.654 1.00 84.90 C -ATOM 6493 CZ3 TRP A 821 -9.821 6.485 50.052 1.00 79.31 C -ATOM 6494 CH2 TRP A 821 -8.959 6.715 48.975 1.00 80.43 C -ATOM 6495 N ASP A 822 -8.147 11.714 53.418 1.00 95.80 N -ATOM 6496 CA ASP A 822 -7.297 12.892 53.320 1.00102.97 C -ATOM 6497 C ASP A 822 -6.436 12.743 52.077 1.00110.27 C -ATOM 6498 O ASP A 822 -5.730 11.740 51.927 1.00102.77 O -ATOM 6499 CB ASP A 822 -6.430 13.059 54.572 1.00101.35 C -ATOM 6500 CG ASP A 822 -6.158 14.514 54.901 1.00104.04 C -ATOM 6501 OD1 ASP A 822 -5.892 15.298 53.966 1.00107.06 O -ATOM 6502 OD2 ASP A 822 -6.221 14.874 56.096 1.00106.01 O -ATOM 6503 N GLU A 823 -6.507 13.730 51.180 1.00154.67 N -ATOM 6504 CA GLU A 823 -5.759 13.643 49.930 1.00153.94 C -ATOM 6505 C GLU A 823 -4.258 13.596 50.177 1.00154.10 C -ATOM 6506 O GLU A 823 -3.511 13.050 49.357 1.00152.95 O -ATOM 6507 CB GLU A 823 -6.109 14.822 49.022 1.00156.83 C -ATOM 6508 CG GLU A 823 -7.596 14.987 48.754 1.00166.70 C -ATOM 6509 CD GLU A 823 -7.880 15.988 47.649 1.00180.14 C -ATOM 6510 OE1 GLU A 823 -7.017 16.152 46.760 1.00181.97 O -ATOM 6511 OE2 GLU A 823 -8.961 16.613 47.670 1.00178.73 O -ATOM 6512 N LYS A 824 -3.800 14.155 51.299 1.00123.50 N -ATOM 6513 CA LYS A 824 -2.374 14.137 51.606 1.00113.06 C -ATOM 6514 C LYS A 824 -1.912 12.742 52.004 1.00107.73 C -ATOM 6515 O LYS A 824 -0.800 12.326 51.657 1.00112.68 O -ATOM 6516 CB LYS A 824 -2.069 15.136 52.720 1.00103.83 C -ATOM 6517 CG LYS A 824 -2.674 16.508 52.496 1.00101.32 C -ATOM 6518 CD LYS A 824 -2.093 17.519 53.466 1.00 95.36 C -ATOM 6519 CE LYS A 824 -2.468 18.937 53.073 1.00 96.53 C -ATOM 6520 NZ LYS A 824 -1.598 19.936 53.756 1.00 96.93 N -ATOM 6521 N VAL A 825 -2.750 12.007 52.728 1.00101.22 N -ATOM 6522 CA VAL A 825 -2.361 10.703 53.253 1.00 95.80 C -ATOM 6523 C VAL A 825 -2.678 9.585 52.269 1.00 93.91 C -ATOM 6524 O VAL A 825 -1.862 8.684 52.057 1.00 93.26 O -ATOM 6525 CB VAL A 825 -3.050 10.465 54.611 1.00 88.80 C -ATOM 6526 CG1 VAL A 825 -2.561 9.170 55.237 1.00 79.78 C -ATOM 6527 CG2 VAL A 825 -2.820 11.646 55.537 1.00 91.95 C -ATOM 6528 N HIS A 826 -3.861 9.617 51.658 1.00 94.35 N -ATOM 6529 CA HIS A 826 -4.303 8.534 50.795 1.00 85.71 C -ATOM 6530 C HIS A 826 -4.246 8.877 49.319 1.00 88.33 C -ATOM 6531 O HIS A 826 -4.216 7.961 48.492 1.00 84.81 O -ATOM 6532 CB HIS A 826 -5.736 8.120 51.161 1.00 87.64 C -ATOM 6533 CG HIS A 826 -6.000 8.115 52.635 1.00 88.64 C -ATOM 6534 ND1 HIS A 826 -6.415 9.237 53.321 1.00 86.65 N -ATOM 6535 CD2 HIS A 826 -5.889 7.130 53.558 1.00 78.56 C -ATOM 6536 CE1 HIS A 826 -6.557 8.941 54.600 1.00 82.39 C -ATOM 6537 NE2 HIS A 826 -6.242 7.669 54.771 1.00 77.34 N -ATOM 6538 N GLY A 827 -4.220 10.160 48.969 1.00 90.10 N -ATOM 6539 CA GLY A 827 -4.130 10.476 47.565 1.00 95.62 C -ATOM 6540 C GLY A 827 -5.458 10.261 46.860 1.00 98.97 C -ATOM 6541 O GLY A 827 -6.524 10.163 47.477 1.00104.20 O -ATOM 6542 N SER A 828 -5.376 10.183 45.531 1.00102.52 N -ATOM 6543 CA SER A 828 -6.576 10.045 44.716 1.00 97.05 C -ATOM 6544 C SER A 828 -7.230 8.676 44.845 1.00 91.33 C -ATOM 6545 O SER A 828 -8.361 8.509 44.376 1.00 96.27 O -ATOM 6546 CB SER A 828 -6.247 10.308 43.247 1.00108.12 C -ATOM 6547 OG SER A 828 -5.641 9.169 42.657 1.00107.70 O -ATOM 6548 N SER A 829 -6.566 7.699 45.457 1.00 81.68 N -ATOM 6549 CA SER A 829 -7.093 6.342 45.442 1.00 78.40 C -ATOM 6550 C SER A 829 -6.389 5.505 46.503 1.00 73.60 C -ATOM 6551 O SER A 829 -5.347 5.888 47.040 1.00 79.05 O -ATOM 6552 CB SER A 829 -6.940 5.719 44.052 1.00 73.09 C -ATOM 6553 OG SER A 829 -5.861 4.805 44.012 1.00 76.55 O -ATOM 6554 N GLU A 830 -6.983 4.346 46.792 1.00 62.87 N -ATOM 6555 CA GLU A 830 -6.393 3.354 47.686 1.00 62.41 C -ATOM 6556 C GLU A 830 -6.683 1.958 47.153 1.00 65.08 C -ATOM 6557 O GLU A 830 -7.839 1.617 46.887 1.00 69.37 O -ATOM 6558 CB GLU A 830 -6.931 3.499 49.118 1.00 70.94 C -ATOM 6559 CG GLU A 830 -6.296 4.630 49.915 1.00 73.91 C -ATOM 6560 CD GLU A 830 -4.827 4.378 50.213 1.00 76.57 C -ATOM 6561 OE1 GLU A 830 -4.461 3.196 50.411 1.00 64.09 O -ATOM 6562 OE2 GLU A 830 -4.042 5.357 50.243 1.00 69.82 O -ATOM 6563 N ALA A 831 -5.638 1.153 47.003 1.00 70.49 N -ATOM 6564 CA ALA A 831 -5.765 -0.176 46.426 1.00 62.57 C -ATOM 6565 C ALA A 831 -6.003 -1.220 47.511 1.00 67.67 C -ATOM 6566 O ALA A 831 -5.656 -1.027 48.678 1.00 80.20 O -ATOM 6567 CB ALA A 831 -4.513 -0.536 45.628 1.00 76.15 C -ATOM 6568 N PHE A 832 -6.594 -2.344 47.105 1.00 58.26 N -ATOM 6569 CA PHE A 832 -6.866 -3.444 48.019 1.00 59.97 C -ATOM 6570 C PHE A 832 -6.862 -4.749 47.243 1.00 54.65 C -ATOM 6571 O PHE A 832 -7.164 -4.778 46.048 1.00 68.87 O -ATOM 6572 CB PHE A 832 -8.220 -3.286 48.726 1.00 62.03 C -ATOM 6573 CG PHE A 832 -8.227 -2.250 49.811 1.00 66.92 C -ATOM 6574 CD1 PHE A 832 -7.800 -2.568 51.089 1.00 62.41 C -ATOM 6575 CD2 PHE A 832 -8.675 -0.961 49.558 1.00 68.10 C -ATOM 6576 CE1 PHE A 832 -7.806 -1.620 52.091 1.00 61.36 C -ATOM 6577 CE2 PHE A 832 -8.685 -0.008 50.560 1.00 60.84 C -ATOM 6578 CZ PHE A 832 -8.251 -0.338 51.826 1.00 58.92 C -ATOM 6579 N TRP A 833 -6.545 -5.833 47.937 1.00 54.92 N -ATOM 6580 CA TRP A 833 -6.684 -7.178 47.400 1.00 60.54 C -ATOM 6581 C TRP A 833 -7.769 -7.909 48.175 1.00 55.90 C -ATOM 6582 O TRP A 833 -7.730 -7.961 49.409 1.00 65.61 O -ATOM 6583 CB TRP A 833 -5.368 -7.955 47.470 1.00 63.56 C -ATOM 6584 CG TRP A 833 -4.315 -7.441 46.533 1.00 63.05 C -ATOM 6585 CD1 TRP A 833 -3.306 -6.569 46.831 1.00 66.15 C -ATOM 6586 CD2 TRP A 833 -4.168 -7.763 45.143 1.00 67.94 C -ATOM 6587 NE1 TRP A 833 -2.540 -6.332 45.716 1.00 63.76 N -ATOM 6588 CE2 TRP A 833 -3.050 -7.050 44.666 1.00 74.27 C -ATOM 6589 CE3 TRP A 833 -4.874 -8.584 44.256 1.00 67.48 C -ATOM 6590 CZ2 TRP A 833 -2.620 -7.134 43.340 1.00 68.80 C -ATOM 6591 CZ3 TRP A 833 -4.445 -8.665 42.941 1.00 60.80 C -ATOM 6592 CH2 TRP A 833 -3.329 -7.946 42.498 1.00 58.27 C -ATOM 6593 N ILE A 834 -8.745 -8.435 47.441 1.00 54.30 N -ATOM 6594 CA ILE A 834 -9.803 -9.286 47.969 1.00 50.16 C -ATOM 6595 C ILE A 834 -9.378 -10.732 47.757 1.00 54.81 C -ATOM 6596 O ILE A 834 -9.045 -11.125 46.631 1.00 64.40 O -ATOM 6597 CB ILE A 834 -11.141 -8.992 47.262 1.00 47.75 C -ATOM 6598 CG1 ILE A 834 -11.580 -7.544 47.520 1.00 47.02 C -ATOM 6599 CG2 ILE A 834 -12.213 -10.009 47.648 1.00 48.99 C -ATOM 6600 CD1 ILE A 834 -12.720 -7.083 46.631 1.00 45.95 C -ATOM 6601 N LEU A 835 -9.388 -11.524 48.828 1.00 55.32 N -ATOM 6602 CA LEU A 835 -8.901 -12.896 48.790 1.00 62.45 C -ATOM 6603 C LEU A 835 -9.917 -13.804 49.459 1.00 60.93 C -ATOM 6604 O LEU A 835 -10.351 -13.526 50.582 1.00 63.86 O -ATOM 6605 CB LEU A 835 -7.548 -13.041 49.502 1.00 68.95 C -ATOM 6606 CG LEU A 835 -6.347 -12.177 49.110 1.00 65.73 C -ATOM 6607 CD1 LEU A 835 -6.413 -10.800 49.748 1.00 58.10 C -ATOM 6608 CD2 LEU A 835 -5.067 -12.881 49.513 1.00 70.00 C -ATOM 6609 N VAL A 836 -10.278 -14.891 48.781 1.00 58.46 N -ATOM 6610 CA VAL A 836 -11.138 -15.930 49.330 1.00 63.54 C -ATOM 6611 C VAL A 836 -10.266 -17.146 49.610 1.00 70.13 C -ATOM 6612 O VAL A 836 -9.691 -17.732 48.684 1.00 73.54 O -ATOM 6613 CB VAL A 836 -12.285 -16.281 48.371 1.00 60.66 C -ATOM 6614 CG1 VAL A 836 -13.078 -17.463 48.898 1.00 62.47 C -ATOM 6615 CG2 VAL A 836 -13.186 -15.071 48.157 1.00 53.65 C -ATOM 6616 N GLU A 837 -10.169 -17.525 50.882 1.00 66.27 N -ATOM 6617 CA GLU A 837 -9.339 -18.638 51.312 1.00 71.30 C -ATOM 6618 C GLU A 837 -10.195 -19.724 51.953 1.00 73.64 C -ATOM 6619 O GLU A 837 -11.273 -19.454 52.494 1.00 73.79 O -ATOM 6620 CB GLU A 837 -8.263 -18.169 52.298 1.00 80.41 C -ATOM 6621 CG GLU A 837 -7.410 -17.022 51.777 1.00 78.36 C -ATOM 6622 CD GLU A 837 -6.389 -16.534 52.795 1.00 86.89 C -ATOM 6623 OE1 GLU A 837 -6.685 -16.561 54.011 1.00 88.37 O -ATOM 6624 OE2 GLU A 837 -5.284 -16.123 52.377 1.00 83.10 O -ATOM 6625 N ASP A 838 -9.692 -20.956 51.894 1.00 75.70 N -ATOM 6626 CA ASP A 838 -10.380 -22.113 52.453 1.00 80.99 C -ATOM 6627 C ASP A 838 -10.252 -22.112 53.979 1.00 90.05 C -ATOM 6628 O ASP A 838 -9.790 -21.145 54.594 1.00 88.31 O -ATOM 6629 CB ASP A 838 -9.834 -23.399 51.835 1.00 81.60 C -ATOM 6630 CG ASP A 838 -8.322 -23.508 51.953 1.00 86.77 C -ATOM 6631 OD1 ASP A 838 -7.659 -22.453 52.061 1.00 85.72 O -ATOM 6632 OD2 ASP A 838 -7.798 -24.645 51.935 1.00 84.55 O -ATOM 6633 N VAL A 839 -10.662 -23.217 54.608 1.00 89.82 N -ATOM 6634 CA VAL A 839 -10.716 -23.262 56.068 1.00 95.20 C -ATOM 6635 C VAL A 839 -9.312 -23.212 56.668 1.00 99.51 C -ATOM 6636 O VAL A 839 -9.077 -22.529 57.674 1.00 95.23 O -ATOM 6637 CB VAL A 839 -11.500 -24.504 56.537 1.00 95.04 C -ATOM 6638 CG1 VAL A 839 -10.959 -25.773 55.879 1.00100.18 C -ATOM 6639 CG2 VAL A 839 -11.475 -24.615 58.053 1.00 97.34 C -ATOM 6640 N ASP A 840 -8.356 -23.912 56.056 1.00 99.61 N -ATOM 6641 CA ASP A 840 -6.980 -23.933 56.540 1.00 92.69 C -ATOM 6642 C ASP A 840 -6.196 -22.680 56.169 1.00 95.13 C -ATOM 6643 O ASP A 840 -5.031 -22.563 56.564 1.00102.32 O -ATOM 6644 CB ASP A 840 -6.254 -25.168 56.003 1.00 92.02 C -ATOM 6645 CG ASP A 840 -6.857 -26.458 56.507 1.00100.05 C -ATOM 6646 OD1 ASP A 840 -7.863 -26.390 57.243 1.00108.03 O -ATOM 6647 OD2 ASP A 840 -6.325 -27.538 56.170 1.00102.48 O -ATOM 6648 N SER A 841 -6.806 -21.748 55.433 1.00 93.85 N -ATOM 6649 CA SER A 841 -6.126 -20.546 54.949 1.00 92.55 C -ATOM 6650 C SER A 841 -4.848 -20.903 54.192 1.00 95.48 C -ATOM 6651 O SER A 841 -3.827 -20.218 54.289 1.00 92.36 O -ATOM 6652 CB SER A 841 -5.835 -19.575 56.095 1.00 92.57 C -ATOM 6653 OG SER A 841 -7.037 -19.088 56.665 1.00 94.89 O -ATOM 6654 N GLU A 842 -4.908 -21.993 53.427 1.00 98.05 N -ATOM 6655 CA GLU A 842 -3.788 -22.455 52.615 1.00 97.07 C -ATOM 6656 C GLU A 842 -3.935 -22.108 51.142 1.00 86.53 C -ATOM 6657 O GLU A 842 -2.969 -21.656 50.518 1.00 93.07 O -ATOM 6658 CB GLU A 842 -3.614 -23.972 52.755 1.00101.45 C -ATOM 6659 CG GLU A 842 -3.293 -24.435 54.166 1.00103.38 C -ATOM 6660 CD GLU A 842 -2.948 -25.910 54.235 1.00114.37 C -ATOM 6661 OE1 GLU A 842 -2.300 -26.419 53.295 1.00117.71 O -ATOM 6662 OE2 GLU A 842 -3.325 -26.563 55.232 1.00119.63 O -ATOM 6663 N VAL A 843 -5.116 -22.312 50.566 1.00 81.13 N -ATOM 6664 CA VAL A 843 -5.344 -22.123 49.139 1.00 80.79 C -ATOM 6665 C VAL A 843 -6.226 -20.901 48.941 1.00 80.83 C -ATOM 6666 O VAL A 843 -7.279 -20.779 49.577 1.00 90.71 O -ATOM 6667 CB VAL A 843 -5.989 -23.366 48.503 1.00 77.12 C -ATOM 6668 CG1 VAL A 843 -6.054 -23.208 46.994 1.00 86.55 C -ATOM 6669 CG2 VAL A 843 -5.221 -24.620 48.885 1.00 81.07 C -ATOM 6670 N ILE A 844 -5.799 -20.000 48.062 1.00 81.32 N -ATOM 6671 CA ILE A 844 -6.627 -18.876 47.639 1.00 78.59 C -ATOM 6672 C ILE A 844 -7.469 -19.353 46.462 1.00 85.50 C -ATOM 6673 O ILE A 844 -6.954 -19.546 45.357 1.00 90.17 O -ATOM 6674 CB ILE A 844 -5.784 -17.655 47.256 1.00 73.23 C -ATOM 6675 CG1 ILE A 844 -4.929 -17.193 48.431 1.00 78.58 C -ATOM 6676 CG2 ILE A 844 -6.682 -16.518 46.805 1.00 72.22 C -ATOM 6677 CD1 ILE A 844 -4.082 -15.987 48.113 1.00 67.80 C -ATOM 6678 N LEU A 845 -8.766 -19.546 46.697 1.00 87.35 N -ATOM 6679 CA LEU A 845 -9.666 -20.064 45.677 1.00 84.48 C -ATOM 6680 C LEU A 845 -10.185 -18.990 44.730 1.00 77.33 C -ATOM 6681 O LEU A 845 -10.751 -19.332 43.684 1.00 79.68 O -ATOM 6682 CB LEU A 845 -10.846 -20.780 46.337 1.00 92.43 C -ATOM 6683 CG LEU A 845 -10.446 -21.976 47.201 1.00 96.94 C -ATOM 6684 CD1 LEU A 845 -11.660 -22.574 47.889 1.00 93.07 C -ATOM 6685 CD2 LEU A 845 -9.737 -23.018 46.352 1.00101.58 C -ATOM 6686 N HIS A 846 -10.014 -17.714 45.070 1.00 64.32 N -ATOM 6687 CA HIS A 846 -10.376 -16.598 44.205 1.00 63.42 C -ATOM 6688 C HIS A 846 -9.771 -15.329 44.781 1.00 57.98 C -ATOM 6689 O HIS A 846 -9.603 -15.209 45.997 1.00 70.86 O -ATOM 6690 CB HIS A 846 -11.896 -16.437 44.069 1.00 60.90 C -ATOM 6691 CG HIS A 846 -12.304 -15.185 43.354 1.00 59.29 C -ATOM 6692 ND1 HIS A 846 -12.317 -15.083 41.979 1.00 56.58 N -ATOM 6693 CD2 HIS A 846 -12.686 -13.973 43.825 1.00 56.38 C -ATOM 6694 CE1 HIS A 846 -12.703 -13.867 41.635 1.00 57.22 C -ATOM 6695 NE2 HIS A 846 -12.934 -13.174 42.735 1.00 46.79 N -ATOM 6696 N HIS A 847 -9.444 -14.387 43.899 1.00 52.62 N -ATOM 6697 CA HIS A 847 -8.941 -13.098 44.348 1.00 53.05 C -ATOM 6698 C HIS A 847 -9.247 -12.041 43.300 1.00 51.52 C -ATOM 6699 O HIS A 847 -9.518 -12.344 42.132 1.00 53.66 O -ATOM 6700 CB HIS A 847 -7.436 -13.139 44.650 1.00 60.24 C -ATOM 6701 CG HIS A 847 -6.605 -13.671 43.525 1.00 57.38 C -ATOM 6702 ND1 HIS A 847 -6.626 -14.998 43.149 1.00 57.98 N -ATOM 6703 CD2 HIS A 847 -5.722 -13.058 42.701 1.00 44.87 C -ATOM 6704 CE1 HIS A 847 -5.794 -15.179 42.139 1.00 57.21 C -ATOM 6705 NE2 HIS A 847 -5.232 -14.018 41.848 1.00 60.72 N -ATOM 6706 N GLU A 848 -9.200 -10.790 43.747 1.00 44.66 N -ATOM 6707 CA GLU A 848 -9.588 -9.654 42.925 1.00 48.29 C -ATOM 6708 C GLU A 848 -8.847 -8.419 43.406 1.00 54.74 C -ATOM 6709 O GLU A 848 -8.432 -8.329 44.565 1.00 56.48 O -ATOM 6710 CB GLU A 848 -11.097 -9.385 42.991 1.00 59.27 C -ATOM 6711 CG GLU A 848 -11.971 -10.292 42.158 1.00 51.61 C -ATOM 6712 CD GLU A 848 -13.329 -9.673 41.916 1.00 51.12 C -ATOM 6713 OE1 GLU A 848 -13.479 -8.473 42.241 1.00 45.09 O -ATOM 6714 OE2 GLU A 848 -14.236 -10.370 41.409 1.00 57.35 O -ATOM 6715 N TYR A 849 -8.718 -7.450 42.510 1.00 54.83 N -ATOM 6716 CA TYR A 849 -8.058 -6.185 42.806 1.00 62.55 C -ATOM 6717 C TYR A 849 -9.135 -5.114 42.949 1.00 62.69 C -ATOM 6718 O TYR A 849 -9.745 -4.705 41.956 1.00 74.87 O -ATOM 6719 CB TYR A 849 -7.051 -5.838 41.708 1.00 53.21 C -ATOM 6720 CG TYR A 849 -6.361 -4.509 41.903 1.00 48.70 C -ATOM 6721 CD1 TYR A 849 -5.180 -4.416 42.630 1.00 50.31 C -ATOM 6722 CD2 TYR A 849 -6.895 -3.346 41.368 1.00 48.46 C -ATOM 6723 CE1 TYR A 849 -4.551 -3.195 42.813 1.00 47.47 C -ATOM 6724 CE2 TYR A 849 -6.276 -2.123 41.546 1.00 52.06 C -ATOM 6725 CZ TYR A 849 -5.106 -2.053 42.266 1.00 47.24 C -ATOM 6726 OH TYR A 849 -4.499 -0.832 42.430 1.00 53.99 O -ATOM 6727 N PHE A 850 -9.375 -4.670 44.175 1.00 98.55 N -ATOM 6728 CA PHE A 850 -10.366 -3.641 44.450 1.00 58.39 C -ATOM 6729 C PHE A 850 -9.685 -2.281 44.526 1.00 53.70 C -ATOM 6730 O PHE A 850 -8.534 -2.168 44.952 1.00 70.02 O -ATOM 6731 CB PHE A 850 -11.103 -3.940 45.762 1.00 74.66 C -ATOM 6732 CG PHE A 850 -12.101 -2.884 46.167 1.00 67.50 C -ATOM 6733 CD1 PHE A 850 -13.299 -2.741 45.481 1.00 61.22 C -ATOM 6734 CD2 PHE A 850 -11.847 -2.047 47.243 1.00 59.27 C -ATOM 6735 CE1 PHE A 850 -14.216 -1.772 45.852 1.00 62.91 C -ATOM 6736 CE2 PHE A 850 -12.760 -1.078 47.623 1.00 56.28 C -ATOM 6737 CZ PHE A 850 -13.945 -0.940 46.926 1.00 67.49 C -ATOM 6738 N LEU A 851 -10.402 -1.240 44.116 1.00 50.18 N -ATOM 6739 CA LEU A 851 -9.837 0.103 44.145 1.00 55.33 C -ATOM 6740 C LEU A 851 -10.872 1.080 44.683 1.00 62.76 C -ATOM 6741 O LEU A 851 -11.987 1.162 44.161 1.00 74.99 O -ATOM 6742 CB LEU A 851 -9.363 0.530 42.749 1.00 62.89 C -ATOM 6743 CG LEU A 851 -8.187 1.512 42.647 1.00 61.88 C -ATOM 6744 CD1 LEU A 851 -7.702 1.635 41.209 1.00 68.79 C -ATOM 6745 CD2 LEU A 851 -8.562 2.875 43.175 1.00 59.86 C -ATOM 6746 N LEU A 852 -10.495 1.826 45.717 1.00 61.92 N -ATOM 6747 CA LEU A 852 -11.360 2.826 46.334 1.00 67.06 C -ATOM 6748 C LEU A 852 -10.898 4.193 45.844 1.00 63.84 C -ATOM 6749 O LEU A 852 -9.874 4.713 46.299 1.00 71.47 O -ATOM 6750 CB LEU A 852 -11.299 2.720 47.855 1.00 73.69 C -ATOM 6751 CG LEU A 852 -12.353 3.472 48.667 1.00 73.48 C -ATOM 6752 CD1 LEU A 852 -13.726 2.843 48.469 1.00 66.05 C -ATOM 6753 CD2 LEU A 852 -11.971 3.502 50.140 1.00 75.13 C -ATOM 6754 N LYS A 853 -11.640 4.760 44.896 1.00 64.27 N -ATOM 6755 CA LYS A 853 -11.320 6.082 44.383 1.00 75.18 C -ATOM 6756 C LYS A 853 -11.614 7.146 45.439 1.00 79.14 C -ATOM 6757 O LYS A 853 -12.267 6.895 46.455 1.00 85.16 O -ATOM 6758 CB LYS A 853 -12.108 6.365 43.105 1.00 79.60 C -ATOM 6759 CG LYS A 853 -11.749 5.457 41.940 1.00 75.00 C -ATOM 6760 CD LYS A 853 -12.986 5.081 41.132 1.00 83.65 C -ATOM 6761 CE LYS A 853 -12.611 4.425 39.809 1.00 80.29 C -ATOM 6762 NZ LYS A 853 -11.925 5.382 38.890 1.00 64.66 N -ATOM 6763 N ALA A 854 -11.125 8.359 45.182 1.00 84.58 N -ATOM 6764 CA ALA A 854 -11.335 9.456 46.121 1.00 90.12 C -ATOM 6765 C ALA A 854 -12.753 10.009 46.046 1.00 97.54 C -ATOM 6766 O ALA A 854 -13.338 10.352 47.079 1.00 98.80 O -ATOM 6767 CB ALA A 854 -10.319 10.568 45.865 1.00 91.76 C -ATOM 6768 N LYS A 855 -13.325 10.097 44.843 1.00 97.84 N -ATOM 6769 CA LYS A 855 -14.652 10.692 44.694 1.00 94.80 C -ATOM 6770 C LYS A 855 -15.709 9.864 45.412 1.00 92.40 C -ATOM 6771 O LYS A 855 -16.529 10.397 46.170 1.00 91.66 O -ATOM 6772 CB LYS A 855 -15.008 10.832 43.212 1.00 97.31 C -ATOM 6773 CG LYS A 855 -13.919 11.438 42.343 1.00105.90 C -ATOM 6774 CD LYS A 855 -14.392 11.564 40.899 1.00115.57 C -ATOM 6775 CE LYS A 855 -13.250 11.935 39.966 1.00119.10 C -ATOM 6776 NZ LYS A 855 -13.711 12.018 38.551 1.00117.74 N -ATOM 6777 N TYR A 856 -15.706 8.552 45.182 1.00 92.75 N -ATOM 6778 CA TYR A 856 -16.689 7.643 45.756 1.00 90.17 C -ATOM 6779 C TYR A 856 -16.176 6.995 47.037 1.00 91.27 C -ATOM 6780 O TYR A 856 -16.564 5.869 47.371 1.00 81.65 O -ATOM 6781 CB TYR A 856 -17.077 6.584 44.723 1.00 89.83 C -ATOM 6782 CG TYR A 856 -16.994 7.094 43.297 1.00 93.44 C -ATOM 6783 CD1 TYR A 856 -17.648 8.261 42.913 1.00 90.48 C -ATOM 6784 CD2 TYR A 856 -16.236 6.425 42.342 1.00 96.50 C -ATOM 6785 CE1 TYR A 856 -17.561 8.740 41.621 1.00 90.44 C -ATOM 6786 CE2 TYR A 856 -16.144 6.896 41.043 1.00 96.37 C -ATOM 6787 CZ TYR A 856 -16.810 8.054 40.688 1.00 99.61 C -ATOM 6788 OH TYR A 856 -16.722 8.527 39.398 1.00102.53 O -ATOM 6789 N ALA A 857 -15.310 7.707 47.767 1.00 93.01 N -ATOM 6790 CA ALA A 857 -14.619 7.122 48.910 1.00 92.94 C -ATOM 6791 C ALA A 857 -15.571 6.771 50.042 1.00100.42 C -ATOM 6792 O ALA A 857 -15.299 5.839 50.806 1.00 99.80 O -ATOM 6793 CB ALA A 857 -13.539 8.079 49.412 1.00 94.37 C -ATOM 6794 N GLN A 858 -16.680 7.497 50.176 1.00112.10 N -ATOM 6795 CA GLN A 858 -17.646 7.228 51.231 1.00118.11 C -ATOM 6796 C GLN A 858 -18.843 6.410 50.763 1.00113.43 C -ATOM 6797 O GLN A 858 -19.601 5.917 51.605 1.00115.04 O -ATOM 6798 CB GLN A 858 -18.135 8.542 51.854 1.00118.85 C -ATOM 6799 CG GLN A 858 -17.435 8.895 53.155 1.00115.04 C -ATOM 6800 CD GLN A 858 -17.668 7.856 54.236 1.00117.26 C -ATOM 6801 OE1 GLN A 858 -18.708 7.854 54.895 1.00123.70 O -ATOM 6802 NE2 GLN A 858 -16.701 6.964 54.420 1.00111.02 N -ATOM 6803 N ASP A 859 -19.029 6.249 49.456 1.00 96.90 N -ATOM 6804 CA ASP A 859 -20.107 5.409 48.958 1.00 95.61 C -ATOM 6805 C ASP A 859 -19.824 3.941 49.256 1.00 93.72 C -ATOM 6806 O ASP A 859 -18.673 3.520 49.401 1.00 91.95 O -ATOM 6807 CB ASP A 859 -20.288 5.602 47.451 1.00 95.03 C -ATOM 6808 CG ASP A 859 -20.555 7.047 47.073 1.00 96.40 C -ATOM 6809 OD1 ASP A 859 -20.622 7.899 47.986 1.00100.96 O -ATOM 6810 OD2 ASP A 859 -20.695 7.328 45.860 1.00 79.15 O -ATOM 6811 N GLU A 860 -20.893 3.158 49.352 1.00102.90 N -ATOM 6812 CA GLU A 860 -20.752 1.717 49.484 1.00100.56 C -ATOM 6813 C GLU A 860 -20.403 1.099 48.139 1.00 93.30 C -ATOM 6814 O GLU A 860 -20.780 1.608 47.080 1.00 89.65 O -ATOM 6815 CB GLU A 860 -22.036 1.085 50.021 1.00105.23 C -ATOM 6816 CG GLU A 860 -22.227 1.228 51.516 1.00103.76 C -ATOM 6817 CD GLU A 860 -23.176 0.188 52.072 1.00109.01 C -ATOM 6818 OE1 GLU A 860 -23.919 -0.428 51.276 1.00104.88 O -ATOM 6819 OE2 GLU A 860 -23.169 -0.020 53.305 1.00116.96 O -ATOM 6820 N HIS A 861 -19.675 -0.012 48.190 1.00 79.95 N -ATOM 6821 CA HIS A 861 -19.249 -0.715 46.991 1.00 75.14 C -ATOM 6822 C HIS A 861 -19.709 -2.162 47.070 1.00 70.38 C -ATOM 6823 O HIS A 861 -19.743 -2.751 48.153 1.00 71.07 O -ATOM 6824 CB HIS A 861 -17.728 -0.629 46.823 1.00 68.40 C -ATOM 6825 CG HIS A 861 -17.232 0.764 46.583 1.00 69.69 C -ATOM 6826 ND1 HIS A 861 -17.492 1.806 47.447 1.00 71.12 N -ATOM 6827 CD2 HIS A 861 -16.510 1.291 45.566 1.00 80.01 C -ATOM 6828 CE1 HIS A 861 -16.946 2.913 46.977 1.00 73.93 C -ATOM 6829 NE2 HIS A 861 -16.343 2.628 45.836 1.00 83.44 N -ATOM 6830 N LEU A 862 -20.089 -2.729 45.929 1.00 64.40 N -ATOM 6831 CA LEU A 862 -20.578 -4.100 45.889 1.00 69.54 C -ATOM 6832 C LEU A 862 -19.778 -4.894 44.869 1.00 69.19 C -ATOM 6833 O LEU A 862 -19.647 -4.478 43.713 1.00 73.00 O -ATOM 6834 CB LEU A 862 -22.074 -4.154 45.564 1.00 73.77 C -ATOM 6835 CG LEU A 862 -22.710 -5.538 45.720 1.00 72.02 C -ATOM 6836 CD1 LEU A 862 -24.002 -5.452 46.510 1.00 67.08 C -ATOM 6837 CD2 LEU A 862 -22.952 -6.164 44.356 1.00 79.91 C -ATOM 6838 N ILE A 863 -19.261 -6.039 45.299 1.00 60.05 N -ATOM 6839 CA ILE A 863 -18.378 -6.880 44.509 1.00 59.25 C -ATOM 6840 C ILE A 863 -19.041 -8.245 44.416 1.00 54.37 C -ATOM 6841 O ILE A 863 -19.163 -8.953 45.422 1.00 66.46 O -ATOM 6842 CB ILE A 863 -16.979 -6.983 45.137 1.00 54.31 C -ATOM 6843 CG1 ILE A 863 -16.334 -5.600 45.239 1.00 53.03 C -ATOM 6844 CG2 ILE A 863 -16.097 -7.947 44.356 1.00 53.15 C -ATOM 6845 CD1 ILE A 863 -16.227 -4.882 43.914 1.00 68.24 C -ATOM 6846 N THR A 864 -19.481 -8.613 43.225 1.00 53.71 N -ATOM 6847 CA THR A 864 -20.063 -9.927 42.999 1.00 60.20 C -ATOM 6848 C THR A 864 -19.009 -10.835 42.382 1.00 66.16 C -ATOM 6849 O THR A 864 -18.315 -10.434 41.439 1.00 67.78 O -ATOM 6850 CB THR A 864 -21.287 -9.839 42.085 1.00 58.23 C -ATOM 6851 OG1 THR A 864 -22.039 -8.659 42.401 1.00 57.29 O -ATOM 6852 CG2 THR A 864 -22.176 -11.059 42.271 1.00 54.26 C -ATOM 6853 N PHE A 865 -18.874 -12.042 42.925 1.00 55.82 N -ATOM 6854 CA PHE A 865 -18.029 -13.054 42.297 1.00 55.78 C -ATOM 6855 C PHE A 865 -18.553 -14.428 42.694 1.00 54.83 C -ATOM 6856 O PHE A 865 -19.630 -14.555 43.279 1.00 61.72 O -ATOM 6857 CB PHE A 865 -16.547 -12.857 42.651 1.00 63.03 C -ATOM 6858 CG PHE A 865 -16.278 -12.733 44.124 1.00 60.09 C -ATOM 6859 CD1 PHE A 865 -16.105 -13.863 44.906 1.00 49.13 C -ATOM 6860 CD2 PHE A 865 -16.176 -11.483 44.718 1.00 51.89 C -ATOM 6861 CE1 PHE A 865 -15.852 -13.750 46.253 1.00 48.32 C -ATOM 6862 CE2 PHE A 865 -15.923 -11.360 46.062 1.00 47.87 C -ATOM 6863 CZ PHE A 865 -15.760 -12.496 46.837 1.00 55.98 C -ATOM 6864 N PHE A 866 -17.797 -15.465 42.354 1.00 56.15 N -ATOM 6865 CA PHE A 866 -18.246 -16.836 42.537 1.00 59.52 C -ATOM 6866 C PHE A 866 -17.101 -17.651 43.104 1.00 64.60 C -ATOM 6867 O PHE A 866 -15.943 -17.447 42.730 1.00 79.57 O -ATOM 6868 CB PHE A 866 -18.720 -17.464 41.219 1.00 66.35 C -ATOM 6869 CG PHE A 866 -19.751 -16.648 40.489 1.00 78.20 C -ATOM 6870 CD1 PHE A 866 -19.369 -15.587 39.678 1.00 79.87 C -ATOM 6871 CD2 PHE A 866 -21.101 -16.950 40.600 1.00 75.90 C -ATOM 6872 CE1 PHE A 866 -20.313 -14.832 39.004 1.00 86.06 C -ATOM 6873 CE2 PHE A 866 -22.052 -16.201 39.925 1.00 75.66 C -ATOM 6874 CZ PHE A 866 -21.658 -15.140 39.126 1.00 86.34 C -ATOM 6875 N VAL A 867 -17.426 -18.574 44.001 1.00 61.00 N -ATOM 6876 CA VAL A 867 -16.402 -19.415 44.617 1.00 64.63 C -ATOM 6877 C VAL A 867 -16.801 -20.873 44.443 1.00 68.16 C -ATOM 6878 O VAL A 867 -17.984 -21.195 44.252 1.00 78.23 O -ATOM 6879 CB VAL A 867 -16.197 -19.071 46.112 1.00 67.29 C -ATOM 6880 CG1 VAL A 867 -16.023 -17.567 46.297 1.00 59.11 C -ATOM 6881 CG2 VAL A 867 -17.356 -19.593 46.952 1.00 69.52 C -ATOM 6882 N PRO A 868 -15.833 -21.775 44.463 1.00 72.43 N -ATOM 6883 CA PRO A 868 -16.163 -23.203 44.411 1.00 81.10 C -ATOM 6884 C PRO A 868 -16.219 -23.838 45.792 1.00 87.20 C -ATOM 6885 O PRO A 868 -15.553 -23.373 46.722 1.00 84.53 O -ATOM 6886 CB PRO A 868 -15.020 -23.782 43.573 1.00 80.51 C -ATOM 6887 CG PRO A 868 -13.850 -22.921 43.948 1.00 72.18 C -ATOM 6888 CD PRO A 868 -14.399 -21.535 44.226 1.00 71.83 C -ATOM 6889 N VAL A 869 -17.023 -24.891 45.933 1.00 93.37 N -ATOM 6890 CA VAL A 869 -17.112 -25.680 47.159 1.00100.47 C -ATOM 6891 C VAL A 869 -17.329 -27.135 46.769 1.00111.23 C -ATOM 6892 O VAL A 869 -18.124 -27.436 45.873 1.00116.01 O -ATOM 6893 CB VAL A 869 -18.248 -25.199 48.092 1.00 93.61 C -ATOM 6894 CG1 VAL A 869 -17.884 -23.891 48.779 1.00 85.36 C -ATOM 6895 CG2 VAL A 869 -19.557 -25.059 47.322 1.00 90.09 C -ATOM 6896 N PHE A 870 -16.624 -28.038 47.446 1.00129.49 N -ATOM 6897 CA PHE A 870 -16.738 -29.468 47.198 1.00142.75 C -ATOM 6898 C PHE A 870 -16.998 -30.194 48.510 1.00150.58 C -ATOM 6899 O PHE A 870 -16.424 -29.845 49.545 1.00149.50 O -ATOM 6900 CB PHE A 870 -15.469 -30.024 46.539 1.00147.27 C -ATOM 6901 CG PHE A 870 -15.195 -29.464 45.168 1.00155.54 C -ATOM 6902 CD1 PHE A 870 -16.237 -29.137 44.314 1.00150.19 C -ATOM 6903 CD2 PHE A 870 -13.891 -29.271 44.731 1.00153.68 C -ATOM 6904 CE1 PHE A 870 -15.988 -28.622 43.052 1.00149.04 C -ATOM 6905 CE2 PHE A 870 -13.633 -28.759 43.468 1.00159.88 C -ATOM 6906 CZ PHE A 870 -14.684 -28.433 42.627 1.00153.61 C -ATOM 6907 N GLU A 871 -17.863 -31.206 48.462 1.00137.66 N -ATOM 6908 CA GLU A 871 -18.158 -31.989 49.651 1.00144.24 C -ATOM 6909 C GLU A 871 -16.953 -32.851 50.029 1.00147.15 C -ATOM 6910 O GLU A 871 -16.222 -33.323 49.154 1.00145.80 O -ATOM 6911 CB GLU A 871 -19.376 -32.880 49.423 1.00147.13 C -ATOM 6912 CG GLU A 871 -20.635 -32.137 49.020 1.00141.12 C -ATOM 6913 CD GLU A 871 -21.189 -32.623 47.697 1.00134.34 C -ATOM 6914 OE1 GLU A 871 -20.423 -32.665 46.710 1.00136.52 O -ATOM 6915 OE2 GLU A 871 -22.386 -32.974 47.647 1.00125.71 O -ATOM 6916 N PRO A 872 -16.723 -33.084 51.335 1.00150.56 N -ATOM 6917 CA PRO A 872 -17.480 -32.604 52.507 1.00140.78 C -ATOM 6918 C PRO A 872 -17.362 -31.096 52.699 1.00135.46 C -ATOM 6919 O PRO A 872 -16.263 -30.557 52.785 1.00142.71 O -ATOM 6920 CB PRO A 872 -16.838 -33.372 53.677 1.00144.01 C -ATOM 6921 CG PRO A 872 -16.147 -34.551 53.049 1.00142.46 C -ATOM 6922 CD PRO A 872 -15.667 -34.031 51.730 1.00148.83 C -ATOM 6923 N LEU A 873 -18.490 -30.402 52.768 1.00139.27 N -ATOM 6924 CA LEU A 873 -18.477 -28.945 52.832 1.00139.49 C -ATOM 6925 C LEU A 873 -17.844 -28.476 54.139 1.00145.51 C -ATOM 6926 O LEU A 873 -18.265 -28.912 55.215 1.00144.86 O -ATOM 6927 CB LEU A 873 -19.898 -28.410 52.698 1.00131.71 C -ATOM 6928 CG LEU A 873 -20.087 -27.211 51.774 1.00121.67 C -ATOM 6929 CD1 LEU A 873 -21.557 -27.021 51.451 1.00116.01 C -ATOM 6930 CD2 LEU A 873 -19.523 -25.968 52.421 1.00118.67 C -ATOM 6931 N PRO A 874 -16.840 -27.603 54.090 1.00161.23 N -ATOM 6932 CA PRO A 874 -16.164 -27.168 55.318 1.00162.07 C -ATOM 6933 C PRO A 874 -17.045 -26.236 56.128 1.00158.12 C -ATOM 6934 O PRO A 874 -18.031 -25.693 55.607 1.00161.40 O -ATOM 6935 CB PRO A 874 -14.913 -26.437 54.797 1.00156.58 C -ATOM 6936 CG PRO A 874 -14.782 -26.847 53.362 1.00160.20 C -ATOM 6937 CD PRO A 874 -16.182 -27.066 52.890 1.00158.49 C -ATOM 6938 N PRO A 875 -16.724 -26.027 57.410 1.00133.94 N -ATOM 6939 CA PRO A 875 -17.544 -25.115 58.226 1.00125.68 C -ATOM 6940 C PRO A 875 -17.611 -23.699 57.682 1.00117.32 C -ATOM 6941 O PRO A 875 -18.688 -23.089 57.691 1.00112.65 O -ATOM 6942 CB PRO A 875 -16.851 -25.160 59.595 1.00128.07 C -ATOM 6943 CG PRO A 875 -16.160 -26.477 59.623 1.00132.20 C -ATOM 6944 CD PRO A 875 -15.708 -26.726 58.215 1.00132.06 C -ATOM 6945 N GLN A 876 -16.494 -23.157 57.205 1.00111.21 N -ATOM 6946 CA GLN A 876 -16.472 -21.757 56.812 1.00102.60 C -ATOM 6947 C GLN A 876 -15.342 -21.511 55.823 1.00101.80 C -ATOM 6948 O GLN A 876 -14.351 -22.246 55.787 1.00 99.48 O -ATOM 6949 CB GLN A 876 -16.308 -20.848 58.036 1.00 97.14 C -ATOM 6950 CG GLN A 876 -15.104 -21.202 58.891 1.00 97.42 C -ATOM 6951 CD GLN A 876 -15.113 -20.498 60.230 1.00110.38 C -ATOM 6952 OE1 GLN A 876 -15.892 -19.571 60.452 1.00118.15 O -ATOM 6953 NE2 GLN A 876 -14.248 -20.941 61.137 1.00119.81 N -ATOM 6954 N TYR A 877 -15.520 -20.473 55.014 1.00100.37 N -ATOM 6955 CA TYR A 877 -14.439 -19.879 54.243 1.00 89.45 C -ATOM 6956 C TYR A 877 -14.048 -18.548 54.874 1.00 85.85 C -ATOM 6957 O TYR A 877 -14.742 -18.017 55.743 1.00 89.05 O -ATOM 6958 CB TYR A 877 -14.844 -19.682 52.776 1.00 87.68 C -ATOM 6959 CG TYR A 877 -14.735 -20.926 51.921 1.00 86.01 C -ATOM 6960 CD1 TYR A 877 -14.258 -22.119 52.453 1.00 93.48 C -ATOM 6961 CD2 TYR A 877 -15.094 -20.905 50.577 1.00 72.61 C -ATOM 6962 CE1 TYR A 877 -14.152 -23.259 51.674 1.00 94.68 C -ATOM 6963 CE2 TYR A 877 -14.990 -22.042 49.790 1.00 75.06 C -ATOM 6964 CZ TYR A 877 -14.518 -23.216 50.346 1.00 80.53 C -ATOM 6965 OH TYR A 877 -14.410 -24.356 49.581 1.00 77.71 O -ATOM 6966 N PHE A 878 -12.922 -18.004 54.428 1.00 83.20 N -ATOM 6967 CA PHE A 878 -12.466 -16.703 54.890 1.00 76.31 C -ATOM 6968 C PHE A 878 -12.367 -15.756 53.705 1.00 73.40 C -ATOM 6969 O PHE A 878 -12.043 -16.169 52.589 1.00 70.50 O -ATOM 6970 CB PHE A 878 -11.112 -16.807 55.595 1.00 78.51 C -ATOM 6971 CG PHE A 878 -11.117 -17.728 56.781 1.00 86.83 C -ATOM 6972 CD1 PHE A 878 -10.835 -19.076 56.629 1.00 88.59 C -ATOM 6973 CD2 PHE A 878 -11.407 -17.246 58.047 1.00 85.24 C -ATOM 6974 CE1 PHE A 878 -10.840 -19.928 57.717 1.00 89.01 C -ATOM 6975 CE2 PHE A 878 -11.413 -18.092 59.140 1.00 90.58 C -ATOM 6976 CZ PHE A 878 -11.129 -19.435 58.974 1.00 93.13 C -ATOM 6977 N ILE A 879 -12.662 -14.484 53.944 1.00 66.56 N -ATOM 6978 CA ILE A 879 -12.501 -13.453 52.929 1.00 72.42 C -ATOM 6979 C ILE A 879 -11.742 -12.301 53.573 1.00 77.82 C -ATOM 6980 O ILE A 879 -12.246 -11.654 54.501 1.00 74.85 O -ATOM 6981 CB ILE A 879 -13.838 -12.989 52.328 1.00 65.57 C -ATOM 6982 CG1 ILE A 879 -14.877 -12.709 53.410 1.00 93.42 C -ATOM 6983 CG2 ILE A 879 -14.387 -14.042 51.389 1.00 64.73 C -ATOM 6984 CD1 ILE A 879 -16.283 -12.540 52.872 1.00 96.70 C -ATOM 6985 N ARG A 880 -10.518 -12.073 53.111 1.00 80.10 N -ATOM 6986 CA ARG A 880 -9.674 -11.001 53.614 1.00 72.50 C -ATOM 6987 C ARG A 880 -9.576 -9.898 52.570 1.00 67.27 C -ATOM 6988 O ARG A 880 -9.495 -10.169 51.368 1.00 64.63 O -ATOM 6989 CB ARG A 880 -8.270 -11.507 53.968 1.00 67.11 C -ATOM 6990 CG ARG A 880 -8.159 -13.010 54.210 1.00 71.94 C -ATOM 6991 CD ARG A 880 -6.867 -13.343 54.958 1.00 79.66 C -ATOM 6992 NE ARG A 880 -5.754 -12.490 54.549 1.00 87.22 N -ATOM 6993 CZ ARG A 880 -4.746 -12.874 53.774 1.00 85.92 C -ATOM 6994 NH1 ARG A 880 -4.649 -14.116 53.327 1.00 84.46 N -ATOM 6995 NH2 ARG A 880 -3.810 -11.990 53.440 1.00 78.62 N -ATOM 6996 N VAL A 881 -9.602 -8.654 53.030 1.00 63.31 N -ATOM 6997 CA VAL A 881 -9.345 -7.497 52.186 1.00 68.22 C -ATOM 6998 C VAL A 881 -8.128 -6.803 52.779 1.00 70.30 C -ATOM 6999 O VAL A 881 -8.185 -6.285 53.903 1.00 72.60 O -ATOM 7000 CB VAL A 881 -10.556 -6.560 52.097 1.00 60.50 C -ATOM 7001 CG1 VAL A 881 -10.177 -5.253 51.424 1.00 59.96 C -ATOM 7002 CG2 VAL A 881 -11.676 -7.236 51.333 1.00 52.73 C -ATOM 7003 N VAL A 882 -7.016 -6.836 52.041 1.00 83.09 N -ATOM 7004 CA VAL A 882 -5.710 -6.395 52.527 1.00 75.44 C -ATOM 7005 C VAL A 882 -5.222 -5.265 51.637 1.00 70.92 C -ATOM 7006 O VAL A 882 -5.214 -5.403 50.411 1.00 82.69 O -ATOM 7007 CB VAL A 882 -4.683 -7.543 52.526 1.00 74.11 C -ATOM 7008 CG1 VAL A 882 -3.648 -7.331 53.621 1.00 87.78 C -ATOM 7009 CG2 VAL A 882 -5.372 -8.893 52.667 1.00 78.14 C -ATOM 7010 N SER A 883 -4.800 -4.160 52.242 1.00 60.19 N -ATOM 7011 CA SER A 883 -4.335 -3.049 51.427 1.00 64.33 C -ATOM 7012 C SER A 883 -3.063 -3.434 50.683 1.00 77.33 C -ATOM 7013 O SER A 883 -2.300 -4.305 51.111 1.00 79.72 O -ATOM 7014 CB SER A 883 -4.086 -1.804 52.271 1.00 65.66 C -ATOM 7015 OG SER A 883 -3.703 -0.714 51.446 1.00 61.79 O -ATOM 7016 N ASP A 884 -2.851 -2.779 49.542 1.00 86.98 N -ATOM 7017 CA ASP A 884 -1.680 -3.040 48.717 1.00 85.57 C -ATOM 7018 C ASP A 884 -0.468 -2.241 49.173 1.00 79.81 C -ATOM 7019 O ASP A 884 0.665 -2.618 48.852 1.00 82.15 O -ATOM 7020 CB ASP A 884 -2.010 -2.727 47.250 1.00 88.88 C -ATOM 7021 CG ASP A 884 -1.022 -3.346 46.274 1.00 85.96 C -ATOM 7022 OD1 ASP A 884 0.110 -2.832 46.153 1.00 95.23 O -ATOM 7023 OD2 ASP A 884 -1.379 -4.353 45.626 1.00 72.54 O -ATOM 7024 N ARG A 885 -0.680 -1.167 49.929 1.00 70.76 N -ATOM 7025 CA ARG A 885 0.395 -0.289 50.367 1.00 72.92 C -ATOM 7026 C ARG A 885 0.532 -0.175 51.877 1.00 74.40 C -ATOM 7027 O ARG A 885 1.646 0.040 52.363 1.00 74.54 O -ATOM 7028 CB ARG A 885 0.199 1.120 49.787 1.00 74.55 C -ATOM 7029 CG ARG A 885 0.704 1.284 48.363 1.00 87.18 C -ATOM 7030 CD ARG A 885 2.214 1.126 48.306 1.00 93.65 C -ATOM 7031 NE ARG A 885 2.806 1.918 47.235 1.00 99.04 N -ATOM 7032 CZ ARG A 885 3.114 3.205 47.340 1.00105.62 C -ATOM 7033 NH1 ARG A 885 2.882 3.883 48.453 1.00 98.58 N -ATOM 7034 NH2 ARG A 885 3.667 3.826 46.302 1.00119.33 N -ATOM 7035 N TRP A 886 -0.558 -0.313 52.630 1.00 79.41 N -ATOM 7036 CA TRP A 886 -0.535 -0.076 54.067 1.00 69.50 C -ATOM 7037 C TRP A 886 -0.278 -1.370 54.826 1.00 65.59 C -ATOM 7038 O TRP A 886 -0.863 -2.414 54.519 1.00 62.17 O -ATOM 7039 CB TRP A 886 -1.848 0.557 54.530 1.00 58.30 C -ATOM 7040 CG TRP A 886 -2.030 1.961 54.032 1.00 61.33 C -ATOM 7041 CD1 TRP A 886 -2.476 2.337 52.799 1.00 66.89 C -ATOM 7042 CD2 TRP A 886 -1.765 3.176 54.750 1.00 55.87 C -ATOM 7043 NE1 TRP A 886 -2.506 3.709 52.704 1.00 62.90 N -ATOM 7044 CE2 TRP A 886 -2.076 4.247 53.888 1.00 54.56 C -ATOM 7045 CE3 TRP A 886 -1.300 3.461 56.037 1.00 64.37 C -ATOM 7046 CZ2 TRP A 886 -1.935 5.581 54.270 1.00 61.06 C -ATOM 7047 CZ3 TRP A 886 -1.160 4.790 56.415 1.00 69.06 C -ATOM 7048 CH2 TRP A 886 -1.476 5.831 55.534 1.00 63.31 C -ATOM 7049 N LEU A 887 0.609 -1.289 55.816 1.00 72.84 N -ATOM 7050 CA LEU A 887 0.925 -2.430 56.663 1.00 75.96 C -ATOM 7051 C LEU A 887 -0.104 -2.570 57.775 1.00 72.99 C -ATOM 7052 O LEU A 887 -0.533 -1.578 58.373 1.00 68.68 O -ATOM 7053 CB LEU A 887 2.324 -2.283 57.264 1.00 74.96 C -ATOM 7054 CG LEU A 887 3.379 -3.270 56.768 1.00 73.07 C -ATOM 7055 CD1 LEU A 887 4.613 -3.188 57.645 1.00 79.85 C -ATOM 7056 CD2 LEU A 887 2.825 -4.693 56.725 1.00 76.58 C -ATOM 7057 N SER A 888 -0.490 -3.815 58.053 1.00 73.11 N -ATOM 7058 CA SER A 888 -1.539 -4.130 59.020 1.00 78.19 C -ATOM 7059 C SER A 888 -2.828 -3.382 58.679 1.00 78.98 C -ATOM 7060 O SER A 888 -3.395 -2.637 59.483 1.00 75.98 O -ATOM 7061 CB SER A 888 -1.083 -3.827 60.449 1.00 88.90 C -ATOM 7062 OG SER A 888 -0.072 -4.732 60.850 1.00 97.45 O -ATOM 7063 N CYS A 889 -3.276 -3.587 57.445 1.00 69.33 N -ATOM 7064 CA CYS A 889 -4.503 -2.983 56.944 1.00 58.12 C -ATOM 7065 C CYS A 889 -5.402 -4.054 56.355 1.00 56.16 C -ATOM 7066 O CYS A 889 -5.879 -3.959 55.224 1.00 65.91 O -ATOM 7067 CB CYS A 889 -4.186 -1.903 55.922 1.00 58.77 C -ATOM 7068 SG CYS A 889 -5.535 -0.753 55.667 1.00 67.48 S -ATOM 7069 N GLU A 890 -5.636 -5.102 57.138 1.00 58.93 N -ATOM 7070 CA GLU A 890 -6.390 -6.272 56.712 1.00 59.12 C -ATOM 7071 C GLU A 890 -7.698 -6.359 57.486 1.00 72.07 C -ATOM 7072 O GLU A 890 -7.711 -6.209 58.713 1.00 72.90 O -ATOM 7073 CB GLU A 890 -5.573 -7.549 56.921 1.00 55.20 C -ATOM 7074 CG GLU A 890 -6.413 -8.817 56.970 1.00 66.09 C -ATOM 7075 CD GLU A 890 -5.576 -10.075 57.107 1.00 80.85 C -ATOM 7076 OE1 GLU A 890 -4.332 -9.983 56.994 1.00 83.31 O -ATOM 7077 OE2 GLU A 890 -6.166 -11.158 57.324 1.00 82.27 O -ATOM 7078 N THR A 891 -8.793 -6.604 56.766 1.00 75.31 N -ATOM 7079 CA THR A 891 -10.097 -6.874 57.362 1.00 57.90 C -ATOM 7080 C THR A 891 -10.552 -8.258 56.924 1.00 61.20 C -ATOM 7081 O THR A 891 -10.708 -8.506 55.723 1.00 73.14 O -ATOM 7082 CB THR A 891 -11.126 -5.823 56.946 1.00 58.20 C -ATOM 7083 OG1 THR A 891 -10.658 -4.518 57.314 1.00 62.22 O -ATOM 7084 CG2 THR A 891 -12.459 -6.100 57.620 1.00 60.23 C -ATOM 7085 N GLN A 892 -10.761 -9.154 57.888 1.00 61.11 N -ATOM 7086 CA GLN A 892 -11.137 -10.533 57.606 1.00 70.14 C -ATOM 7087 C GLN A 892 -12.585 -10.795 58.006 1.00 81.07 C -ATOM 7088 O GLN A 892 -13.088 -10.239 58.986 1.00 83.54 O -ATOM 7089 CB GLN A 892 -10.219 -11.519 58.335 1.00 68.25 C -ATOM 7090 CG GLN A 892 -10.409 -12.976 57.919 1.00 75.27 C -ATOM 7091 CD GLN A 892 -9.411 -13.910 58.585 1.00 84.65 C -ATOM 7092 OE1 GLN A 892 -8.952 -13.656 59.700 1.00 86.78 O -ATOM 7093 NE2 GLN A 892 -9.066 -14.994 57.898 1.00 87.67 N -ATOM 7094 N LEU A 893 -13.249 -11.659 57.232 1.00 94.50 N -ATOM 7095 CA LEU A 893 -14.630 -12.055 57.489 1.00 95.73 C -ATOM 7096 C LEU A 893 -14.783 -13.557 57.273 1.00 99.54 C -ATOM 7097 O LEU A 893 -14.463 -14.065 56.191 1.00 97.96 O -ATOM 7098 CB LEU A 893 -15.585 -11.273 56.580 1.00 95.40 C -ATOM 7099 CG LEU A 893 -17.096 -11.239 56.836 1.00106.09 C -ATOM 7100 CD1 LEU A 893 -17.724 -10.137 55.995 1.00 81.89 C -ATOM 7101 CD2 LEU A 893 -17.770 -12.571 56.529 1.00108.24 C -ATOM 7102 N PRO A 894 -15.249 -14.300 58.270 1.00 97.98 N -ATOM 7103 CA PRO A 894 -15.550 -15.719 58.044 1.00 96.73 C -ATOM 7104 C PRO A 894 -16.975 -15.918 57.556 1.00 98.86 C -ATOM 7105 O PRO A 894 -17.929 -15.484 58.210 1.00107.42 O -ATOM 7106 CB PRO A 894 -15.334 -16.357 59.427 1.00 97.84 C -ATOM 7107 CG PRO A 894 -14.780 -15.250 60.314 1.00105.54 C -ATOM 7108 CD PRO A 894 -15.250 -13.970 59.700 1.00101.04 C -ATOM 7109 N VAL A 895 -17.131 -16.555 56.403 1.00100.39 N -ATOM 7110 CA VAL A 895 -18.442 -16.889 55.863 1.00 96.88 C -ATOM 7111 C VAL A 895 -18.741 -18.331 56.255 1.00101.96 C -ATOM 7112 O VAL A 895 -18.077 -19.267 55.791 1.00100.06 O -ATOM 7113 CB VAL A 895 -18.505 -16.683 54.344 1.00 89.30 C -ATOM 7114 CG1 VAL A 895 -18.681 -15.216 54.035 1.00 85.50 C -ATOM 7115 CG2 VAL A 895 -17.244 -17.192 53.679 1.00 92.57 C -ATOM 7116 N SER A 896 -19.729 -18.505 57.131 1.00105.02 N -ATOM 7117 CA SER A 896 -20.086 -19.823 57.636 1.00100.21 C -ATOM 7118 C SER A 896 -21.023 -20.517 56.658 1.00 94.48 C -ATOM 7119 O SER A 896 -21.968 -19.907 56.149 1.00 94.74 O -ATOM 7120 CB SER A 896 -20.741 -19.707 59.015 1.00105.85 C -ATOM 7121 OG SER A 896 -19.851 -19.142 59.970 1.00106.74 O -ATOM 7122 N PHE A 897 -20.752 -21.792 56.389 1.00100.73 N -ATOM 7123 CA PHE A 897 -21.579 -22.610 55.508 1.00107.79 C -ATOM 7124 C PHE A 897 -22.328 -23.672 56.305 1.00107.87 C -ATOM 7125 O PHE A 897 -22.509 -24.803 55.852 1.00106.39 O -ATOM 7126 CB PHE A 897 -20.741 -23.268 54.414 1.00110.80 C -ATOM 7127 CG PHE A 897 -19.972 -22.298 53.566 1.00 98.06 C -ATOM 7128 CD1 PHE A 897 -20.424 -21.002 53.381 1.00 97.07 C -ATOM 7129 CD2 PHE A 897 -18.793 -22.686 52.955 1.00 89.89 C -ATOM 7130 CE1 PHE A 897 -19.710 -20.112 52.606 1.00 99.83 C -ATOM 7131 CE2 PHE A 897 -18.078 -21.803 52.176 1.00 90.79 C -ATOM 7132 CZ PHE A 897 -18.536 -20.513 52.002 1.00 95.43 C -ATOM 7133 N ARG A 898 -22.772 -23.311 57.506 1.00111.89 N -ATOM 7134 CA ARG A 898 -23.393 -24.268 58.410 1.00110.63 C -ATOM 7135 C ARG A 898 -24.897 -24.382 58.186 1.00110.32 C -ATOM 7136 O ARG A 898 -25.449 -25.487 58.241 1.00104.20 O -ATOM 7137 CB ARG A 898 -23.080 -23.876 59.857 1.00111.59 C -ATOM 7138 CG ARG A 898 -21.578 -23.776 60.125 1.00114.59 C -ATOM 7139 CD ARG A 898 -21.246 -23.015 61.404 1.00125.75 C -ATOM 7140 NE ARG A 898 -21.559 -23.775 62.609 1.00133.99 N -ATOM 7141 CZ ARG A 898 -22.649 -23.601 63.344 1.00130.61 C -ATOM 7142 NH1 ARG A 898 -23.557 -22.691 63.030 1.00126.71 N -ATOM 7143 NH2 ARG A 898 -22.832 -24.356 64.424 1.00127.80 N -ATOM 7144 N HIS A 899 -25.573 -23.266 57.914 1.00114.11 N -ATOM 7145 CA HIS A 899 -26.992 -23.271 57.588 1.00116.50 C -ATOM 7146 C HIS A 899 -27.239 -23.206 56.086 1.00119.07 C -ATOM 7147 O HIS A 899 -28.317 -22.778 55.656 1.00125.63 O -ATOM 7148 CB HIS A 899 -27.700 -22.112 58.290 1.00120.89 C -ATOM 7149 CG HIS A 899 -27.431 -22.048 59.759 1.00123.64 C -ATOM 7150 ND1 HIS A 899 -26.468 -21.225 60.304 1.00125.49 N -ATOM 7151 CD2 HIS A 899 -27.988 -22.715 60.798 1.00122.31 C -ATOM 7152 CE1 HIS A 899 -26.449 -21.381 61.615 1.00125.53 C -ATOM 7153 NE2 HIS A 899 -27.361 -22.280 61.941 1.00128.77 N -ATOM 7154 N LEU A 900 -26.265 -23.620 55.282 1.00113.23 N -ATOM 7155 CA LEU A 900 -26.360 -23.558 53.832 1.00112.00 C -ATOM 7156 C LEU A 900 -26.712 -24.930 53.276 1.00110.29 C -ATOM 7157 O LEU A 900 -26.058 -25.926 53.603 1.00111.08 O -ATOM 7158 CB LEU A 900 -25.048 -23.062 53.222 1.00112.21 C -ATOM 7159 CG LEU A 900 -25.020 -21.592 52.795 1.00110.54 C -ATOM 7160 CD1 LEU A 900 -25.827 -21.397 51.526 1.00 99.60 C -ATOM 7161 CD2 LEU A 900 -25.541 -20.686 53.908 1.00105.37 C -ATOM 7162 N ILE A 901 -27.746 -24.976 52.447 1.00103.05 N -ATOM 7163 CA ILE A 901 -28.093 -26.196 51.731 1.00101.52 C -ATOM 7164 C ILE A 901 -27.270 -26.278 50.453 1.00106.56 C -ATOM 7165 O ILE A 901 -26.863 -25.259 49.881 1.00111.33 O -ATOM 7166 CB ILE A 901 -29.606 -26.242 51.431 1.00104.05 C -ATOM 7167 CG1 ILE A 901 -30.088 -24.920 50.814 1.00 98.76 C -ATOM 7168 CG2 ILE A 901 -30.391 -26.554 52.698 1.00 99.31 C -ATOM 7169 CD1 ILE A 901 -29.880 -24.778 49.306 1.00 86.84 C -ATOM 7170 N LEU A 902 -27.015 -27.487 50.004 1.00110.77 N -ATOM 7171 CA LEU A 902 -26.508 -27.567 48.642 1.00109.73 C -ATOM 7172 C LEU A 902 -27.653 -27.914 47.707 1.00109.88 C -ATOM 7173 O LEU A 902 -28.408 -28.854 47.995 1.00111.92 O -ATOM 7174 CB LEU A 902 -25.400 -28.609 48.527 1.00106.36 C -ATOM 7175 CG LEU A 902 -24.016 -28.166 49.006 1.00 97.67 C -ATOM 7176 CD1 LEU A 902 -22.982 -29.253 48.761 1.00 97.88 C -ATOM 7177 CD2 LEU A 902 -23.603 -26.866 48.329 1.00 91.95 C -ATOM 7178 N PRO A 903 -27.829 -27.176 46.610 1.00101.76 N -ATOM 7179 CA PRO A 903 -28.976 -27.425 45.727 1.00101.14 C -ATOM 7180 C PRO A 903 -29.008 -28.864 45.235 1.00109.32 C -ATOM 7181 O PRO A 903 -27.979 -29.534 45.134 1.00111.48 O -ATOM 7182 CB PRO A 903 -28.753 -26.444 44.570 1.00 91.26 C -ATOM 7183 CG PRO A 903 -27.900 -25.362 45.152 1.00 93.39 C -ATOM 7184 CD PRO A 903 -27.008 -26.042 46.151 1.00 97.78 C -ATOM 7185 N GLU A 904 -30.216 -29.343 44.945 1.00111.16 N -ATOM 7186 CA GLU A 904 -30.379 -30.703 44.450 1.00124.69 C -ATOM 7187 C GLU A 904 -29.653 -30.860 43.119 1.00132.40 C -ATOM 7188 O GLU A 904 -29.891 -30.100 42.175 1.00126.20 O -ATOM 7189 CB GLU A 904 -31.864 -31.038 44.298 1.00129.33 C -ATOM 7190 CG GLU A 904 -32.700 -30.770 45.548 1.00141.10 C -ATOM 7191 CD GLU A 904 -32.335 -31.677 46.711 1.00162.56 C -ATOM 7192 OE1 GLU A 904 -31.839 -32.796 46.465 1.00193.84 O -ATOM 7193 OE2 GLU A 904 -32.542 -31.269 47.872 1.00141.67 O -ATOM 7194 N LYS A 905 -28.758 -31.843 43.050 1.00133.34 N -ATOM 7195 CA LYS A 905 -27.933 -32.017 41.862 1.00129.28 C -ATOM 7196 C LYS A 905 -28.788 -32.402 40.660 1.00129.50 C -ATOM 7197 O LYS A 905 -29.783 -33.118 40.785 1.00125.34 O -ATOM 7198 CB LYS A 905 -26.849 -33.070 42.118 1.00137.67 C -ATOM 7199 CG LYS A 905 -25.887 -33.295 40.947 1.00131.34 C -ATOM 7200 CD LYS A 905 -25.322 -31.982 40.401 1.00119.87 C -ATOM 7201 CE LYS A 905 -24.389 -31.309 41.390 1.00111.57 C -ATOM 7202 NZ LYS A 905 -24.025 -29.927 40.964 1.00103.83 N -ATOM 7203 N TYR A 906 -28.398 -31.899 39.490 1.00127.40 N -ATOM 7204 CA TYR A 906 -29.109 -32.129 38.245 1.00121.80 C -ATOM 7205 C TYR A 906 -28.731 -33.485 37.648 1.00124.54 C -ATOM 7206 O TYR A 906 -27.631 -33.992 37.887 1.00120.33 O -ATOM 7207 CB TYR A 906 -28.801 -31.009 37.251 1.00120.41 C -ATOM 7208 CG TYR A 906 -27.334 -30.644 37.129 1.00121.11 C -ATOM 7209 CD1 TYR A 906 -26.754 -29.708 37.980 1.00114.81 C -ATOM 7210 CD2 TYR A 906 -26.535 -31.217 36.145 1.00118.98 C -ATOM 7211 CE1 TYR A 906 -25.417 -29.365 37.865 1.00114.99 C -ATOM 7212 CE2 TYR A 906 -25.196 -30.880 36.022 1.00113.02 C -ATOM 7213 CZ TYR A 906 -24.644 -29.954 36.884 1.00114.12 C -ATOM 7214 OH TYR A 906 -23.314 -29.620 36.763 1.00108.19 O -ATOM 7215 N PRO A 907 -29.624 -34.097 36.872 1.00135.61 N -ATOM 7216 CA PRO A 907 -29.324 -35.408 36.290 1.00137.01 C -ATOM 7217 C PRO A 907 -28.515 -35.266 35.012 1.00131.91 C -ATOM 7218 O PRO A 907 -28.319 -34.147 34.513 1.00129.54 O -ATOM 7219 CB PRO A 907 -30.718 -35.998 36.016 1.00138.65 C -ATOM 7220 CG PRO A 907 -31.660 -34.829 35.968 1.00137.98 C -ATOM 7221 CD PRO A 907 -30.931 -33.587 36.421 1.00136.56 C -ATOM 7222 N PRO A 908 -28.006 -36.370 34.466 1.00123.67 N -ATOM 7223 CA PRO A 908 -27.264 -36.309 33.195 1.00121.41 C -ATOM 7224 C PRO A 908 -28.124 -35.752 32.073 1.00120.39 C -ATOM 7225 O PRO A 908 -29.356 -35.679 32.202 1.00122.99 O -ATOM 7226 CB PRO A 908 -26.897 -37.779 32.938 1.00126.64 C -ATOM 7227 CG PRO A 908 -26.847 -38.389 34.292 1.00124.07 C -ATOM 7228 CD PRO A 908 -27.917 -37.704 35.089 1.00124.19 C -ATOM 7229 N PRO A 909 -27.521 -35.349 30.956 1.00120.06 N -ATOM 7230 CA PRO A 909 -28.309 -34.854 29.825 1.00119.50 C -ATOM 7231 C PRO A 909 -28.720 -35.970 28.878 1.00121.06 C -ATOM 7232 O PRO A 909 -28.072 -37.013 28.779 1.00119.61 O -ATOM 7233 CB PRO A 909 -27.345 -33.876 29.138 1.00115.79 C -ATOM 7234 CG PRO A 909 -25.959 -34.325 29.547 1.00120.11 C -ATOM 7235 CD PRO A 909 -26.080 -35.345 30.651 1.00117.15 C -ATOM 7236 N THR A 910 -29.833 -35.732 28.181 1.00120.87 N -ATOM 7237 CA THR A 910 -30.347 -36.709 27.228 1.00129.83 C -ATOM 7238 C THR A 910 -29.312 -36.973 26.145 1.00132.93 C -ATOM 7239 O THR A 910 -28.948 -36.069 25.386 1.00128.23 O -ATOM 7240 CB THR A 910 -31.656 -36.218 26.606 1.00124.82 C -ATOM 7241 OG1 THR A 910 -31.537 -34.833 26.257 1.00119.98 O -ATOM 7242 CG2 THR A 910 -32.814 -36.403 27.578 1.00130.23 C -ATOM 7243 N GLU A 911 -28.831 -38.211 26.084 1.00128.08 N -ATOM 7244 CA GLU A 911 -27.746 -38.534 25.170 1.00119.71 C -ATOM 7245 C GLU A 911 -28.237 -38.507 23.729 1.00124.40 C -ATOM 7246 O GLU A 911 -29.349 -38.943 23.419 1.00122.92 O -ATOM 7247 CB GLU A 911 -27.142 -39.901 25.505 1.00117.33 C -ATOM 7248 CG GLU A 911 -27.959 -41.106 25.050 1.00124.67 C -ATOM 7249 CD GLU A 911 -27.233 -42.422 25.269 1.00127.88 C -ATOM 7250 OE1 GLU A 911 -26.314 -42.461 26.116 1.00127.51 O -ATOM 7251 OE2 GLU A 911 -27.578 -43.415 24.592 1.00119.78 O -ATOM 7252 N LEU A 912 -27.405 -37.958 22.854 1.00131.15 N -ATOM 7253 CA LEU A 912 -27.641 -37.979 21.419 1.00126.43 C -ATOM 7254 C LEU A 912 -26.859 -39.145 20.829 1.00122.86 C -ATOM 7255 O LEU A 912 -25.624 -39.154 20.875 1.00126.11 O -ATOM 7256 CB LEU A 912 -27.216 -36.659 20.779 1.00122.23 C -ATOM 7257 CG LEU A 912 -27.066 -36.662 19.260 1.00120.70 C -ATOM 7258 CD1 LEU A 912 -28.407 -36.895 18.578 1.00117.60 C -ATOM 7259 CD2 LEU A 912 -26.433 -35.364 18.800 1.00113.51 C -ATOM 7260 N LEU A 913 -27.574 -40.130 20.297 1.00125.43 N -ATOM 7261 CA LEU A 913 -26.917 -41.303 19.747 1.00134.88 C -ATOM 7262 C LEU A 913 -26.448 -41.031 18.319 1.00142.95 C -ATOM 7263 O LEU A 913 -26.821 -40.039 17.687 1.00141.00 O -ATOM 7264 CB LEU A 913 -27.854 -42.512 19.779 1.00133.32 C -ATOM 7265 CG LEU A 913 -28.593 -42.792 21.090 1.00124.85 C -ATOM 7266 CD1 LEU A 913 -30.005 -42.235 21.039 1.00108.96 C -ATOM 7267 CD2 LEU A 913 -28.613 -44.281 21.402 1.00127.59 C -ATOM 7268 N ASP A 914 -25.606 -41.929 17.815 1.00155.75 N -ATOM 7269 CA ASP A 914 -25.131 -41.855 16.435 1.00152.92 C -ATOM 7270 C ASP A 914 -26.144 -42.597 15.574 1.00152.70 C -ATOM 7271 O ASP A 914 -25.996 -43.783 15.280 1.00151.02 O -ATOM 7272 CB ASP A 914 -23.729 -42.439 16.310 1.00154.81 C -ATOM 7273 CG ASP A 914 -22.965 -41.881 15.122 1.00160.20 C -ATOM 7274 OD1 ASP A 914 -23.580 -41.677 14.054 1.00165.52 O -ATOM 7275 OD2 ASP A 914 -21.748 -41.640 15.260 1.00164.28 O -ATOM 7276 N LEU A 915 -27.200 -41.890 15.182 1.00147.07 N -ATOM 7277 CA LEU A 915 -28.260 -42.446 14.357 1.00142.98 C -ATOM 7278 C LEU A 915 -28.239 -41.787 12.983 1.00146.15 C -ATOM 7279 O LEU A 915 -27.882 -40.613 12.846 1.00139.83 O -ATOM 7280 CB LEU A 915 -29.638 -42.270 15.019 1.00140.15 C -ATOM 7281 CG LEU A 915 -30.311 -40.895 15.129 1.00136.06 C -ATOM 7282 CD1 LEU A 915 -31.754 -41.055 15.598 1.00109.68 C -ATOM 7283 CD2 LEU A 915 -29.560 -39.953 16.059 1.00135.07 C -ATOM 7284 N GLN A 916 -28.614 -42.565 11.967 1.00153.27 N -ATOM 7285 CA GLN A 916 -28.580 -42.130 10.578 1.00155.42 C -ATOM 7286 C GLN A 916 -29.342 -40.817 10.409 1.00150.08 C -ATOM 7287 O GLN A 916 -30.521 -40.738 10.790 1.00144.83 O -ATOM 7288 CB GLN A 916 -29.180 -43.201 9.669 1.00159.09 C -ATOM 7289 CG GLN A 916 -28.263 -44.384 9.393 1.00168.89 C -ATOM 7290 CD GLN A 916 -27.219 -44.085 8.331 1.00185.15 C -ATOM 7291 OE1 GLN A 916 -27.297 -43.073 7.635 1.00181.32 O -ATOM 7292 NE2 GLN A 916 -26.237 -44.969 8.201 1.00201.82 N -ATOM 7293 N PRO A 917 -28.716 -39.778 9.858 1.00146.68 N -ATOM 7294 CA PRO A 917 -29.407 -38.492 9.716 1.00139.97 C -ATOM 7295 C PRO A 917 -30.606 -38.611 8.790 1.00134.22 C -ATOM 7296 O PRO A 917 -30.584 -39.351 7.805 1.00131.95 O -ATOM 7297 CB PRO A 917 -28.330 -37.570 9.133 1.00134.97 C -ATOM 7298 CG PRO A 917 -27.356 -38.496 8.475 1.00138.09 C -ATOM 7299 CD PRO A 917 -27.347 -39.737 9.318 1.00142.40 C -ATOM 7300 N LEU A 918 -31.663 -37.879 9.124 1.00127.80 N -ATOM 7301 CA LEU A 918 -32.901 -37.941 8.362 1.00135.87 C -ATOM 7302 C LEU A 918 -32.843 -36.958 7.203 1.00138.47 C -ATOM 7303 O LEU A 918 -32.670 -35.754 7.436 1.00135.09 O -ATOM 7304 CB LEU A 918 -34.094 -37.630 9.249 1.00127.26 C -ATOM 7305 CG LEU A 918 -34.456 -38.712 10.267 1.00125.47 C -ATOM 7306 CD1 LEU A 918 -35.653 -38.287 11.105 1.00129.59 C -ATOM 7307 CD2 LEU A 918 -34.729 -40.032 9.561 1.00126.28 C -ATOM 7308 N PRO A 919 -32.964 -37.413 5.959 1.00154.13 N -ATOM 7309 CA PRO A 919 -33.055 -36.478 4.833 1.00157.08 C -ATOM 7310 C PRO A 919 -34.367 -35.709 4.875 1.00155.30 C -ATOM 7311 O PRO A 919 -35.298 -36.032 5.618 1.00158.90 O -ATOM 7312 CB PRO A 919 -32.978 -37.384 3.599 1.00160.62 C -ATOM 7313 CG PRO A 919 -32.387 -38.674 4.103 1.00160.84 C -ATOM 7314 CD PRO A 919 -32.890 -38.811 5.506 1.00156.44 C -ATOM 7315 N VAL A 920 -34.434 -34.665 4.047 1.00151.54 N -ATOM 7316 CA VAL A 920 -35.640 -33.851 3.959 1.00148.62 C -ATOM 7317 C VAL A 920 -36.830 -34.615 3.397 1.00158.38 C -ATOM 7318 O VAL A 920 -37.967 -34.155 3.537 1.00158.23 O -ATOM 7319 CB VAL A 920 -35.352 -32.593 3.113 1.00146.95 C -ATOM 7320 CG1 VAL A 920 -36.404 -31.518 3.341 1.00148.58 C -ATOM 7321 CG2 VAL A 920 -33.963 -32.050 3.429 1.00141.51 C -ATOM 7322 N SER A 921 -36.604 -35.786 2.795 1.00162.31 N -ATOM 7323 CA SER A 921 -37.698 -36.564 2.227 1.00159.98 C -ATOM 7324 C SER A 921 -38.645 -37.110 3.286 1.00160.86 C -ATOM 7325 O SER A 921 -39.778 -37.466 2.951 1.00163.37 O -ATOM 7326 CB SER A 921 -37.149 -37.718 1.387 1.00156.12 C -ATOM 7327 OG SER A 921 -36.533 -38.696 2.207 1.00162.36 O -ATOM 7328 N ALA A 922 -38.206 -37.203 4.545 1.00155.96 N -ATOM 7329 CA ALA A 922 -39.100 -37.658 5.605 1.00158.89 C -ATOM 7330 C ALA A 922 -40.292 -36.720 5.753 1.00163.52 C -ATOM 7331 O ALA A 922 -41.434 -37.168 5.922 1.00158.93 O -ATOM 7332 CB ALA A 922 -38.335 -37.775 6.924 1.00150.41 C -ATOM 7333 N LEU A 923 -40.039 -35.414 5.704 1.00160.39 N -ATOM 7334 CA LEU A 923 -41.089 -34.415 5.566 1.00158.56 C -ATOM 7335 C LEU A 923 -41.778 -34.628 4.224 1.00167.54 C -ATOM 7336 O LEU A 923 -41.171 -34.405 3.174 1.00170.34 O -ATOM 7337 CB LEU A 923 -40.494 -33.010 5.684 1.00148.13 C -ATOM 7338 CG LEU A 923 -41.336 -31.777 5.364 1.00145.46 C -ATOM 7339 CD1 LEU A 923 -42.625 -31.799 6.149 1.00153.41 C -ATOM 7340 CD2 LEU A 923 -40.539 -30.516 5.670 1.00136.34 C -ATOM 7341 N ARG A 924 -43.033 -35.079 4.239 1.00162.42 N -ATOM 7342 CA ARG A 924 -43.602 -35.630 3.013 1.00160.62 C -ATOM 7343 C ARG A 924 -44.120 -34.549 2.069 1.00155.97 C -ATOM 7344 O ARG A 924 -44.025 -34.706 0.846 1.00161.10 O -ATOM 7345 CB ARG A 924 -44.709 -36.635 3.347 1.00152.71 C -ATOM 7346 CG ARG A 924 -44.199 -38.066 3.480 1.00155.81 C -ATOM 7347 CD ARG A 924 -43.046 -38.322 2.503 1.00165.17 C -ATOM 7348 NE ARG A 924 -42.715 -39.735 2.354 1.00167.96 N -ATOM 7349 CZ ARG A 924 -41.663 -40.187 1.684 1.00158.49 C -ATOM 7350 NH1 ARG A 924 -40.800 -39.361 1.115 1.00151.57 N -ATOM 7351 NH2 ARG A 924 -41.471 -41.500 1.583 1.00154.83 N -ATOM 7352 N ASN A 925 -44.672 -33.460 2.603 1.00152.05 N -ATOM 7353 CA ASN A 925 -45.239 -32.424 1.750 1.00147.24 C -ATOM 7354 C ASN A 925 -44.155 -31.792 0.885 1.00145.44 C -ATOM 7355 O ASN A 925 -43.129 -31.331 1.391 1.00144.39 O -ATOM 7356 CB ASN A 925 -45.929 -31.364 2.601 1.00143.20 C -ATOM 7357 CG ASN A 925 -46.631 -30.320 1.764 1.00143.84 C -ATOM 7358 OD1 ASN A 925 -45.996 -29.423 1.208 1.00139.30 O -ATOM 7359 ND2 ASN A 925 -47.952 -30.425 1.674 1.00145.69 N -ATOM 7360 N SER A 926 -44.392 -31.771 -0.430 1.00150.08 N -ATOM 7361 CA SER A 926 -43.384 -31.269 -1.361 1.00148.53 C -ATOM 7362 C SER A 926 -43.122 -29.782 -1.150 1.00154.41 C -ATOM 7363 O SER A 926 -41.964 -29.343 -1.130 1.00157.39 O -ATOM 7364 CB SER A 926 -43.819 -31.541 -2.800 1.00134.96 C -ATOM 7365 OG SER A 926 -44.971 -30.789 -3.133 1.00129.24 O -ATOM 7366 N ALA A 927 -44.185 -28.989 -0.988 1.00153.17 N -ATOM 7367 CA ALA A 927 -43.999 -27.570 -0.704 1.00148.68 C -ATOM 7368 C ALA A 927 -43.274 -27.362 0.617 1.00145.04 C -ATOM 7369 O ALA A 927 -42.555 -26.369 0.782 1.00147.91 O -ATOM 7370 CB ALA A 927 -45.346 -26.846 -0.693 1.00139.77 C -ATOM 7371 N PHE A 928 -43.442 -28.289 1.563 1.00145.15 N -ATOM 7372 CA PHE A 928 -42.706 -28.204 2.820 1.00143.98 C -ATOM 7373 C PHE A 928 -41.230 -28.524 2.619 1.00151.23 C -ATOM 7374 O PHE A 928 -40.364 -27.881 3.224 1.00159.00 O -ATOM 7375 CB PHE A 928 -43.322 -29.143 3.856 1.00138.86 C -ATOM 7376 CG PHE A 928 -44.497 -28.559 4.584 1.00128.20 C -ATOM 7377 CD1 PHE A 928 -44.779 -27.205 4.497 1.00119.67 C -ATOM 7378 CD2 PHE A 928 -45.313 -29.361 5.365 1.00124.93 C -ATOM 7379 CE1 PHE A 928 -45.857 -26.664 5.169 1.00108.37 C -ATOM 7380 CE2 PHE A 928 -46.393 -28.826 6.038 1.00118.97 C -ATOM 7381 CZ PHE A 928 -46.665 -27.475 5.940 1.00113.70 C -ATOM 7382 N GLU A 929 -40.922 -29.516 1.779 1.00151.58 N -ATOM 7383 CA GLU A 929 -39.524 -29.809 1.482 1.00152.29 C -ATOM 7384 C GLU A 929 -38.862 -28.662 0.734 1.00155.96 C -ATOM 7385 O GLU A 929 -37.664 -28.423 0.914 1.00158.87 O -ATOM 7386 CB GLU A 929 -39.404 -31.095 0.663 1.00147.64 C -ATOM 7387 CG GLU A 929 -40.129 -32.284 1.249 1.00149.50 C -ATOM 7388 CD GLU A 929 -39.554 -33.607 0.778 1.00154.23 C -ATOM 7389 OE1 GLU A 929 -38.317 -33.699 0.635 1.00156.28 O -ATOM 7390 OE2 GLU A 929 -40.337 -34.554 0.549 1.00155.04 O -ATOM 7391 N SER A 930 -39.635 -27.931 -0.076 1.00163.93 N -ATOM 7392 CA SER A 930 -39.077 -26.922 -0.975 1.00167.04 C -ATOM 7393 C SER A 930 -38.107 -25.986 -0.261 1.00163.95 C -ATOM 7394 O SER A 930 -37.024 -25.686 -0.775 1.00171.11 O -ATOM 7395 CB SER A 930 -40.209 -26.121 -1.619 1.00170.50 C -ATOM 7396 OG SER A 930 -40.904 -25.356 -0.649 1.00172.74 O -ATOM 7397 N LEU A 931 -38.475 -25.519 0.933 1.00158.29 N -ATOM 7398 CA LEU A 931 -37.619 -24.568 1.633 1.00162.86 C -ATOM 7399 C LEU A 931 -36.361 -25.241 2.171 1.00172.49 C -ATOM 7400 O LEU A 931 -35.274 -24.652 2.135 1.00172.44 O -ATOM 7401 CB LEU A 931 -38.397 -23.894 2.764 1.00157.10 C -ATOM 7402 CG LEU A 931 -37.722 -22.743 3.523 1.00150.48 C -ATOM 7403 CD1 LEU A 931 -36.841 -23.239 4.673 1.00157.13 C -ATOM 7404 CD2 LEU A 931 -36.929 -21.847 2.580 1.00148.00 C -ATOM 7405 N TYR A 932 -36.484 -26.468 2.675 1.00188.65 N -ATOM 7406 CA TYR A 932 -35.379 -27.111 3.375 1.00185.38 C -ATOM 7407 C TYR A 932 -34.420 -27.855 2.454 1.00189.83 C -ATOM 7408 O TYR A 932 -33.307 -28.182 2.882 1.00185.87 O -ATOM 7409 CB TYR A 932 -35.923 -28.074 4.434 1.00186.43 C -ATOM 7410 CG TYR A 932 -36.703 -27.377 5.525 1.00187.47 C -ATOM 7411 CD1 TYR A 932 -36.060 -26.873 6.647 1.00182.57 C -ATOM 7412 CD2 TYR A 932 -38.078 -27.213 5.427 1.00190.27 C -ATOM 7413 CE1 TYR A 932 -36.765 -26.230 7.644 1.00178.73 C -ATOM 7414 CE2 TYR A 932 -38.792 -26.571 6.420 1.00188.90 C -ATOM 7415 CZ TYR A 932 -38.129 -26.082 7.526 1.00186.10 C -ATOM 7416 OH TYR A 932 -38.831 -25.442 8.521 1.00184.77 O -ATOM 7417 N GLN A 933 -34.814 -28.130 1.210 1.00170.99 N -ATOM 7418 CA GLN A 933 -33.920 -28.800 0.274 1.00156.23 C -ATOM 7419 C GLN A 933 -32.967 -27.835 -0.416 1.00160.79 C -ATOM 7420 O GLN A 933 -31.933 -28.271 -0.933 1.00158.44 O -ATOM 7421 CB GLN A 933 -34.727 -29.564 -0.778 1.00152.38 C -ATOM 7422 CG GLN A 933 -35.576 -28.678 -1.675 1.00157.19 C -ATOM 7423 CD GLN A 933 -36.409 -29.474 -2.660 1.00151.69 C -ATOM 7424 OE1 GLN A 933 -36.309 -30.700 -2.727 1.00150.12 O -ATOM 7425 NE2 GLN A 933 -37.240 -28.780 -3.430 1.00148.05 N -ATOM 7426 N ASP A 934 -33.287 -26.543 -0.434 1.00175.27 N -ATOM 7427 CA ASP A 934 -32.419 -25.542 -1.039 1.00182.13 C -ATOM 7428 C ASP A 934 -31.247 -25.161 -0.144 1.00167.53 C -ATOM 7429 O ASP A 934 -30.394 -24.374 -0.566 1.00169.80 O -ATOM 7430 CB ASP A 934 -33.236 -24.294 -1.395 1.00184.66 C -ATOM 7431 CG ASP A 934 -32.716 -23.584 -2.635 1.00189.88 C -ATOM 7432 OD1 ASP A 934 -31.561 -23.110 -2.624 1.00187.38 O -ATOM 7433 OD2 ASP A 934 -33.469 -23.505 -3.630 1.00193.82 O -ATOM 7434 N LYS A 935 -31.177 -25.701 1.070 1.00148.74 N -ATOM 7435 CA LYS A 935 -30.095 -25.395 1.996 1.00137.55 C -ATOM 7436 C LYS A 935 -29.229 -26.605 2.308 1.00130.62 C -ATOM 7437 O LYS A 935 -28.001 -26.531 2.183 1.00119.83 O -ATOM 7438 CB LYS A 935 -30.666 -24.815 3.300 1.00139.85 C -ATOM 7439 CG LYS A 935 -31.457 -23.531 3.131 1.00139.10 C -ATOM 7440 CD LYS A 935 -31.988 -23.045 4.471 1.00124.89 C -ATOM 7441 CE LYS A 935 -30.857 -22.854 5.471 1.00118.02 C -ATOM 7442 NZ LYS A 935 -31.348 -22.370 6.792 1.00123.42 N -ATOM 7443 N PHE A 936 -29.832 -27.719 2.710 1.00132.52 N -ATOM 7444 CA PHE A 936 -29.103 -28.888 3.174 1.00124.78 C -ATOM 7445 C PHE A 936 -29.808 -30.150 2.699 1.00124.23 C -ATOM 7446 O PHE A 936 -31.023 -30.136 2.471 1.00128.69 O -ATOM 7447 CB PHE A 936 -28.983 -28.900 4.709 1.00125.47 C -ATOM 7448 CG PHE A 936 -30.276 -28.614 5.428 1.00127.39 C -ATOM 7449 CD1 PHE A 936 -30.646 -27.311 5.724 1.00122.73 C -ATOM 7450 CD2 PHE A 936 -31.112 -29.647 5.817 1.00129.27 C -ATOM 7451 CE1 PHE A 936 -31.829 -27.044 6.384 1.00131.37 C -ATOM 7452 CE2 PHE A 936 -32.296 -29.386 6.477 1.00134.02 C -ATOM 7453 CZ PHE A 936 -32.655 -28.083 6.763 1.00140.04 C -ATOM 7454 N PRO A 937 -29.070 -31.256 2.536 1.00126.59 N -ATOM 7455 CA PRO A 937 -29.704 -32.502 2.082 1.00132.40 C -ATOM 7456 C PRO A 937 -30.259 -33.349 3.219 1.00137.00 C -ATOM 7457 O PRO A 937 -31.194 -34.130 3.015 1.00130.81 O -ATOM 7458 CB PRO A 937 -28.569 -33.223 1.341 1.00133.05 C -ATOM 7459 CG PRO A 937 -27.284 -32.594 1.842 1.00134.16 C -ATOM 7460 CD PRO A 937 -27.614 -31.406 2.703 1.00132.54 C -ATOM 7461 N PHE A 938 -29.694 -33.210 4.417 1.00142.26 N -ATOM 7462 CA PHE A 938 -30.172 -33.946 5.578 1.00140.69 C -ATOM 7463 C PHE A 938 -29.985 -33.090 6.824 1.00139.03 C -ATOM 7464 O PHE A 938 -29.202 -32.136 6.837 1.00138.04 O -ATOM 7465 CB PHE A 938 -29.458 -35.299 5.725 1.00139.95 C -ATOM 7466 CG PHE A 938 -28.045 -35.302 5.209 1.00143.91 C -ATOM 7467 CD1 PHE A 938 -27.005 -34.824 5.991 1.00144.79 C -ATOM 7468 CD2 PHE A 938 -27.755 -35.793 3.945 1.00146.82 C -ATOM 7469 CE1 PHE A 938 -25.703 -34.826 5.520 1.00144.04 C -ATOM 7470 CE2 PHE A 938 -26.455 -35.799 3.467 1.00149.89 C -ATOM 7471 CZ PHE A 938 -25.428 -35.315 4.257 1.00151.04 C -ATOM 7472 N PHE A 939 -30.723 -33.443 7.873 1.00139.67 N -ATOM 7473 CA PHE A 939 -30.743 -32.680 9.112 1.00134.33 C -ATOM 7474 C PHE A 939 -29.525 -33.019 9.976 1.00129.68 C -ATOM 7475 O PHE A 939 -28.833 -34.019 9.760 1.00123.30 O -ATOM 7476 CB PHE A 939 -32.039 -32.953 9.875 1.00122.34 C -ATOM 7477 CG PHE A 939 -33.272 -32.427 9.191 1.00117.12 C -ATOM 7478 CD1 PHE A 939 -33.571 -31.076 9.220 1.00115.38 C -ATOM 7479 CD2 PHE A 939 -34.139 -33.284 8.533 1.00120.68 C -ATOM 7480 CE1 PHE A 939 -34.704 -30.585 8.598 1.00118.09 C -ATOM 7481 CE2 PHE A 939 -35.276 -32.800 7.908 1.00119.63 C -ATOM 7482 CZ PHE A 939 -35.558 -31.448 7.941 1.00119.87 C -ATOM 7483 N ASN A 940 -29.261 -32.168 10.969 1.00130.87 N -ATOM 7484 CA ASN A 940 -28.180 -32.426 11.912 1.00131.12 C -ATOM 7485 C ASN A 940 -28.641 -33.447 12.950 1.00129.48 C -ATOM 7486 O ASN A 940 -29.835 -33.741 13.055 1.00129.30 O -ATOM 7487 CB ASN A 940 -27.702 -31.111 12.538 1.00126.48 C -ATOM 7488 CG ASN A 940 -28.695 -30.502 13.518 1.00124.71 C -ATOM 7489 OD1 ASN A 940 -29.190 -31.160 14.433 1.00118.27 O -ATOM 7490 ND2 ASN A 940 -28.967 -29.214 13.340 1.00126.51 N -ATOM 7491 N PRO A 941 -27.711 -34.028 13.723 1.00123.47 N -ATOM 7492 CA PRO A 941 -28.103 -35.147 14.604 1.00121.21 C -ATOM 7493 C PRO A 941 -29.173 -34.803 15.631 1.00119.29 C -ATOM 7494 O PRO A 941 -30.132 -35.573 15.798 1.00116.74 O -ATOM 7495 CB PRO A 941 -26.774 -35.538 15.267 1.00114.56 C -ATOM 7496 CG PRO A 941 -25.734 -35.105 14.304 1.00114.10 C -ATOM 7497 CD PRO A 941 -26.247 -33.835 13.711 1.00115.48 C -ATOM 7498 N ILE A 942 -29.041 -33.672 16.332 1.00123.78 N -ATOM 7499 CA ILE A 942 -29.987 -33.368 17.404 1.00117.34 C -ATOM 7500 C ILE A 942 -31.381 -33.115 16.835 1.00118.48 C -ATOM 7501 O ILE A 942 -32.388 -33.516 17.430 1.00117.09 O -ATOM 7502 CB ILE A 942 -29.487 -32.188 18.265 1.00100.86 C -ATOM 7503 CG1 ILE A 942 -29.973 -30.845 17.722 1.00 97.03 C -ATOM 7504 CG2 ILE A 942 -27.970 -32.190 18.356 1.00112.03 C -ATOM 7505 CD1 ILE A 942 -29.417 -29.659 18.454 1.00 89.26 C -ATOM 7506 N GLN A 943 -31.470 -32.491 15.657 1.00117.02 N -ATOM 7507 CA GLN A 943 -32.789 -32.260 15.085 1.00111.35 C -ATOM 7508 C GLN A 943 -33.335 -33.515 14.418 1.00112.88 C -ATOM 7509 O GLN A 943 -34.554 -33.690 14.358 1.00115.53 O -ATOM 7510 CB GLN A 943 -32.755 -31.084 14.107 1.00111.45 C -ATOM 7511 CG GLN A 943 -31.922 -31.308 12.876 1.00123.43 C -ATOM 7512 CD GLN A 943 -31.624 -30.021 12.135 1.00123.77 C -ATOM 7513 OE1 GLN A 943 -31.005 -30.031 11.071 1.00115.58 O -ATOM 7514 NE2 GLN A 943 -32.048 -28.900 12.707 1.00123.00 N -ATOM 7515 N THR A 944 -32.463 -34.412 13.955 1.00114.56 N -ATOM 7516 CA THR A 944 -32.922 -35.737 13.546 1.00117.25 C -ATOM 7517 C THR A 944 -33.541 -36.483 14.724 1.00115.92 C -ATOM 7518 O THR A 944 -34.545 -37.189 14.567 1.00117.83 O -ATOM 7519 CB THR A 944 -31.758 -36.533 12.945 1.00121.31 C -ATOM 7520 OG1 THR A 944 -31.557 -36.138 11.582 1.00121.02 O -ATOM 7521 CG2 THR A 944 -32.023 -38.032 13.001 1.00121.27 C -ATOM 7522 N GLN A 945 -32.970 -36.316 15.919 1.00121.17 N -ATOM 7523 CA GLN A 945 -33.520 -36.973 17.102 1.00123.00 C -ATOM 7524 C GLN A 945 -34.815 -36.306 17.559 1.00119.58 C -ATOM 7525 O GLN A 945 -35.748 -36.985 18.004 1.00117.11 O -ATOM 7526 CB GLN A 945 -32.482 -36.961 18.224 1.00121.01 C -ATOM 7527 CG GLN A 945 -32.517 -38.175 19.135 1.00123.55 C -ATOM 7528 CD GLN A 945 -31.279 -38.275 20.007 1.00121.06 C -ATOM 7529 OE1 GLN A 945 -30.587 -39.292 20.011 1.00126.37 O -ATOM 7530 NE2 GLN A 945 -30.991 -37.213 20.749 1.00121.29 N -ATOM 7531 N VAL A 946 -34.888 -34.977 17.457 1.00117.63 N -ATOM 7532 CA VAL A 946 -36.062 -34.244 17.921 1.00112.14 C -ATOM 7533 C VAL A 946 -37.206 -34.273 16.912 1.00117.07 C -ATOM 7534 O VAL A 946 -38.347 -33.962 17.275 1.00117.76 O -ATOM 7535 CB VAL A 946 -35.678 -32.789 18.243 1.00105.52 C -ATOM 7536 CG1 VAL A 946 -35.790 -31.918 17.007 1.00106.71 C -ATOM 7537 CG2 VAL A 946 -36.537 -32.240 19.359 1.00115.36 C -ATOM 7538 N PHE A 947 -36.919 -34.627 15.656 1.00112.32 N -ATOM 7539 CA PHE A 947 -37.928 -34.626 14.602 1.00118.99 C -ATOM 7540 C PHE A 947 -39.071 -35.575 14.935 1.00120.74 C -ATOM 7541 O PHE A 947 -40.249 -35.196 14.869 1.00124.38 O -ATOM 7542 CB PHE A 947 -37.247 -35.004 13.282 1.00120.98 C -ATOM 7543 CG PHE A 947 -38.184 -35.204 12.129 1.00120.10 C -ATOM 7544 CD1 PHE A 947 -38.537 -34.140 11.316 1.00119.76 C -ATOM 7545 CD2 PHE A 947 -38.675 -36.465 11.828 1.00121.23 C -ATOM 7546 CE1 PHE A 947 -39.384 -34.326 10.241 1.00126.09 C -ATOM 7547 CE2 PHE A 947 -39.524 -36.657 10.757 1.00130.21 C -ATOM 7548 CZ PHE A 947 -39.878 -35.587 9.961 1.00133.68 C -ATOM 7549 N ASN A 948 -38.727 -36.809 15.314 1.00122.29 N -ATOM 7550 CA ASN A 948 -39.713 -37.827 15.663 1.00136.75 C -ATOM 7551 C ASN A 948 -40.743 -37.292 16.652 1.00137.35 C -ATOM 7552 O ASN A 948 -41.954 -37.421 16.441 1.00138.76 O -ATOM 7553 CB ASN A 948 -38.986 -39.047 16.238 1.00142.21 C -ATOM 7554 CG ASN A 948 -39.893 -40.253 16.423 1.00148.96 C -ATOM 7555 OD1 ASN A 948 -40.983 -40.155 16.988 1.00149.63 O -ATOM 7556 ND2 ASN A 948 -39.433 -41.408 15.953 1.00147.80 N -ATOM 7557 N THR A 949 -40.275 -36.673 17.735 1.00125.49 N -ATOM 7558 CA THR A 949 -41.185 -36.242 18.787 1.00125.12 C -ATOM 7559 C THR A 949 -41.868 -34.917 18.464 1.00126.75 C -ATOM 7560 O THR A 949 -43.004 -34.696 18.897 1.00127.02 O -ATOM 7561 CB THR A 949 -40.431 -36.146 20.118 1.00125.89 C -ATOM 7562 OG1 THR A 949 -39.837 -37.413 20.423 1.00127.95 O -ATOM 7563 CG2 THR A 949 -41.369 -35.762 21.254 1.00109.91 C -ATOM 7564 N VAL A 950 -41.226 -34.033 17.702 1.00125.26 N -ATOM 7565 CA VAL A 950 -41.798 -32.706 17.492 1.00122.82 C -ATOM 7566 C VAL A 950 -42.779 -32.705 16.332 1.00125.85 C -ATOM 7567 O VAL A 950 -43.942 -32.321 16.496 1.00131.51 O -ATOM 7568 CB VAL A 950 -40.709 -31.646 17.259 1.00108.28 C -ATOM 7569 CG1 VAL A 950 -41.349 -30.336 16.851 1.00104.26 C -ATOM 7570 CG2 VAL A 950 -39.883 -31.457 18.512 1.00108.47 C -ATOM 7571 N TYR A 951 -42.318 -33.106 15.147 1.00126.13 N -ATOM 7572 CA TYR A 951 -43.143 -32.939 13.959 1.00126.59 C -ATOM 7573 C TYR A 951 -44.242 -33.989 13.854 1.00137.69 C -ATOM 7574 O TYR A 951 -45.256 -33.736 13.197 1.00139.67 O -ATOM 7575 CB TYR A 951 -42.252 -32.945 12.706 1.00130.41 C -ATOM 7576 CG TYR A 951 -42.995 -32.953 11.380 1.00135.03 C -ATOM 7577 CD1 TYR A 951 -43.993 -32.026 11.106 1.00135.17 C -ATOM 7578 CD2 TYR A 951 -42.676 -33.875 10.392 1.00127.80 C -ATOM 7579 CE1 TYR A 951 -44.669 -32.043 9.895 1.00137.09 C -ATOM 7580 CE2 TYR A 951 -43.342 -33.896 9.181 1.00131.73 C -ATOM 7581 CZ TYR A 951 -44.335 -32.976 8.935 1.00137.17 C -ATOM 7582 OH TYR A 951 -45.000 -32.995 7.727 1.00135.76 O -ATOM 7583 N ASN A 952 -44.093 -35.142 14.510 1.00156.87 N -ATOM 7584 CA ASN A 952 -45.048 -36.231 14.347 1.00165.04 C -ATOM 7585 C ASN A 952 -45.727 -36.688 15.633 1.00168.21 C -ATOM 7586 O ASN A 952 -46.577 -37.584 15.573 1.00171.74 O -ATOM 7587 CB ASN A 952 -44.366 -37.429 13.676 1.00167.25 C -ATOM 7588 CG ASN A 952 -44.235 -37.248 12.181 1.00173.16 C -ATOM 7589 OD1 ASN A 952 -43.993 -36.145 11.705 1.00176.33 O -ATOM 7590 ND2 ASN A 952 -44.429 -38.321 11.431 1.00173.13 N -ATOM 7591 N SER A 953 -45.396 -36.103 16.783 1.00144.77 N -ATOM 7592 CA SER A 953 -46.062 -36.405 18.047 1.00132.66 C -ATOM 7593 C SER A 953 -46.530 -35.101 18.676 1.00128.59 C -ATOM 7594 O SER A 953 -45.709 -34.236 18.999 1.00130.12 O -ATOM 7595 CB SER A 953 -45.130 -37.152 19.005 1.00129.98 C -ATOM 7596 OG SER A 953 -45.674 -37.191 20.314 1.00130.42 O -ATOM 7597 N ASP A 954 -47.844 -34.958 18.850 1.00130.90 N -ATOM 7598 CA ASP A 954 -48.420 -33.742 19.424 1.00126.96 C -ATOM 7599 C ASP A 954 -48.215 -33.708 20.942 1.00130.10 C -ATOM 7600 O ASP A 954 -49.151 -33.605 21.735 1.00129.83 O -ATOM 7601 CB ASP A 954 -49.891 -33.630 19.050 1.00122.32 C -ATOM 7602 CG ASP A 954 -50.108 -32.793 17.805 1.00119.89 C -ATOM 7603 OD1 ASP A 954 -49.367 -31.803 17.626 1.00116.59 O -ATOM 7604 OD2 ASP A 954 -51.011 -33.122 17.006 1.00109.99 O -ATOM 7605 N ASP A 955 -46.947 -33.786 21.333 1.00135.70 N -ATOM 7606 CA ASP A 955 -46.533 -33.741 22.726 1.00129.91 C -ATOM 7607 C ASP A 955 -45.976 -32.366 23.072 1.00124.09 C -ATOM 7608 O ASP A 955 -45.481 -31.638 22.209 1.00123.10 O -ATOM 7609 CB ASP A 955 -45.476 -34.809 23.018 1.00124.00 C -ATOM 7610 CG ASP A 955 -46.081 -36.156 23.349 1.00129.89 C -ATOM 7611 OD1 ASP A 955 -47.302 -36.214 23.612 1.00141.24 O -ATOM 7612 OD2 ASP A 955 -45.334 -37.158 23.346 1.00121.11 O -ATOM 7613 N ASN A 956 -46.068 -32.018 24.352 1.00129.31 N -ATOM 7614 CA ASN A 956 -45.448 -30.807 24.878 1.00125.84 C -ATOM 7615 C ASN A 956 -43.960 -31.082 25.057 1.00125.19 C -ATOM 7616 O ASN A 956 -43.575 -31.885 25.913 1.00133.01 O -ATOM 7617 CB ASN A 956 -46.106 -30.413 26.196 1.00116.67 C -ATOM 7618 CG ASN A 956 -47.601 -30.188 26.059 1.00121.01 C -ATOM 7619 OD1 ASN A 956 -48.049 -29.085 25.747 1.00122.34 O -ATOM 7620 ND2 ASN A 956 -48.381 -31.236 26.295 1.00130.89 N -ATOM 7621 N VAL A 957 -43.115 -30.433 24.254 1.00115.24 N -ATOM 7622 CA VAL A 957 -41.707 -30.817 24.152 1.00113.39 C -ATOM 7623 C VAL A 957 -40.806 -29.633 24.482 1.00 98.98 C -ATOM 7624 O VAL A 957 -41.100 -28.487 24.122 1.00 89.94 O -ATOM 7625 CB VAL A 957 -41.362 -31.386 22.756 1.00112.83 C -ATOM 7626 CG1 VAL A 957 -42.342 -32.483 22.369 1.00123.23 C -ATOM 7627 CG2 VAL A 957 -41.340 -30.294 21.698 1.00102.45 C -ATOM 7628 N PHE A 958 -39.704 -29.922 25.172 1.00 98.93 N -ATOM 7629 CA PHE A 958 -38.659 -28.950 25.473 1.00 92.34 C -ATOM 7630 C PHE A 958 -37.343 -29.479 24.924 1.00 97.36 C -ATOM 7631 O PHE A 958 -36.911 -30.576 25.292 1.00105.75 O -ATOM 7632 CB PHE A 958 -38.542 -28.700 26.979 1.00 91.64 C -ATOM 7633 CG PHE A 958 -37.251 -28.034 27.385 1.00 83.25 C -ATOM 7634 CD1 PHE A 958 -37.146 -26.653 27.401 1.00 81.81 C -ATOM 7635 CD2 PHE A 958 -36.146 -28.789 27.757 1.00 84.51 C -ATOM 7636 CE1 PHE A 958 -35.964 -26.034 27.773 1.00 83.30 C -ATOM 7637 CE2 PHE A 958 -34.961 -28.177 28.126 1.00 89.95 C -ATOM 7638 CZ PHE A 958 -34.870 -26.797 28.136 1.00 87.79 C -ATOM 7639 N VAL A 959 -36.704 -28.698 24.059 1.00 92.17 N -ATOM 7640 CA VAL A 959 -35.417 -29.063 23.480 1.00 94.81 C -ATOM 7641 C VAL A 959 -34.366 -28.082 23.993 1.00 90.57 C -ATOM 7642 O VAL A 959 -34.493 -26.862 23.816 1.00 81.46 O -ATOM 7643 CB VAL A 959 -35.475 -29.101 21.943 1.00102.12 C -ATOM 7644 CG1 VAL A 959 -36.146 -27.856 21.388 1.00 85.98 C -ATOM 7645 CG2 VAL A 959 -34.081 -29.291 21.349 1.00 93.12 C -ATOM 7646 N GLY A 960 -33.342 -28.618 24.653 1.00 92.07 N -ATOM 7647 CA GLY A 960 -32.242 -27.820 25.160 1.00 97.42 C -ATOM 7648 C GLY A 960 -30.945 -28.138 24.447 1.00 99.59 C -ATOM 7649 O GLY A 960 -30.440 -29.264 24.526 1.00 98.33 O -ATOM 7650 N ALA A 961 -30.396 -27.145 23.749 1.00 97.89 N -ATOM 7651 CA ALA A 961 -29.229 -27.333 22.899 1.00100.37 C -ATOM 7652 C ALA A 961 -28.480 -26.015 22.803 1.00101.18 C -ATOM 7653 O ALA A 961 -29.089 -24.949 22.955 1.00102.47 O -ATOM 7654 CB ALA A 961 -29.634 -27.816 21.500 1.00 97.01 C -ATOM 7655 N PRO A 962 -27.171 -26.049 22.545 1.00102.87 N -ATOM 7656 CA PRO A 962 -26.389 -24.806 22.514 1.00105.60 C -ATOM 7657 C PRO A 962 -26.934 -23.799 21.511 1.00106.44 C -ATOM 7658 O PRO A 962 -27.560 -24.155 20.509 1.00113.26 O -ATOM 7659 CB PRO A 962 -24.987 -25.283 22.114 1.00111.90 C -ATOM 7660 CG PRO A 962 -24.937 -26.706 22.565 1.00108.80 C -ATOM 7661 CD PRO A 962 -26.321 -27.242 22.373 1.00101.21 C -ATOM 7662 N THR A 963 -26.690 -22.522 21.803 1.00111.07 N -ATOM 7663 CA THR A 963 -27.143 -21.442 20.936 1.00114.31 C -ATOM 7664 C THR A 963 -26.527 -21.568 19.549 1.00121.22 C -ATOM 7665 O THR A 963 -25.338 -21.866 19.402 1.00121.69 O -ATOM 7666 CB THR A 963 -26.785 -20.088 21.555 1.00104.35 C -ATOM 7667 OG1 THR A 963 -27.820 -19.685 22.460 1.00105.33 O -ATOM 7668 CG2 THR A 963 -26.605 -19.022 20.487 1.00 94.29 C -ATOM 7669 N GLY A 964 -27.351 -21.349 18.526 1.00161.31 N -ATOM 7670 CA GLY A 964 -26.893 -21.414 17.156 1.00162.80 C -ATOM 7671 C GLY A 964 -26.798 -22.806 16.582 1.00164.44 C -ATOM 7672 O GLY A 964 -26.214 -22.976 15.507 1.00167.66 O -ATOM 7673 N SER A 965 -27.347 -23.807 17.262 1.00131.94 N -ATOM 7674 CA SER A 965 -27.310 -25.181 16.787 1.00125.73 C -ATOM 7675 C SER A 965 -28.486 -25.523 15.882 1.00125.19 C -ATOM 7676 O SER A 965 -28.715 -26.705 15.606 1.00119.01 O -ATOM 7677 CB SER A 965 -27.271 -26.144 17.972 1.00119.86 C -ATOM 7678 OG SER A 965 -28.432 -26.009 18.768 1.00124.10 O -ATOM 7679 N GLY A 966 -29.233 -24.521 15.424 1.00121.81 N -ATOM 7680 CA GLY A 966 -30.337 -24.760 14.517 1.00120.98 C -ATOM 7681 C GLY A 966 -31.626 -25.214 15.164 1.00127.30 C -ATOM 7682 O GLY A 966 -32.423 -25.904 14.519 1.00125.88 O -ATOM 7683 N LYS A 967 -31.863 -24.845 16.425 1.00134.26 N -ATOM 7684 CA LYS A 967 -33.081 -25.276 17.100 1.00129.91 C -ATOM 7685 C LYS A 967 -34.314 -24.536 16.601 1.00123.99 C -ATOM 7686 O LYS A 967 -35.431 -25.034 16.782 1.00127.24 O -ATOM 7687 CB LYS A 967 -32.944 -25.090 18.614 1.00131.98 C -ATOM 7688 CG LYS A 967 -32.676 -23.659 19.048 1.00123.56 C -ATOM 7689 CD LYS A 967 -32.450 -23.567 20.549 1.00112.20 C -ATOM 7690 CE LYS A 967 -32.215 -22.127 20.977 1.00119.32 C -ATOM 7691 NZ LYS A 967 -31.037 -21.519 20.295 1.00132.33 N -ATOM 7692 N THR A 968 -34.135 -23.370 15.974 1.00119.77 N -ATOM 7693 CA THR A 968 -35.270 -22.562 15.536 1.00119.13 C -ATOM 7694 C THR A 968 -36.230 -23.371 14.674 1.00120.55 C -ATOM 7695 O THR A 968 -37.436 -23.420 14.942 1.00123.07 O -ATOM 7696 CB THR A 968 -34.769 -21.337 14.772 1.00115.99 C -ATOM 7697 OG1 THR A 968 -33.828 -20.623 15.581 1.00121.45 O -ATOM 7698 CG2 THR A 968 -35.930 -20.417 14.419 1.00105.94 C -ATOM 7699 N ILE A 969 -35.703 -24.038 13.643 1.00117.80 N -ATOM 7700 CA ILE A 969 -36.551 -24.788 12.725 1.00125.61 C -ATOM 7701 C ILE A 969 -37.311 -25.904 13.430 1.00122.27 C -ATOM 7702 O ILE A 969 -38.351 -26.347 12.929 1.00124.06 O -ATOM 7703 CB ILE A 969 -35.710 -25.333 11.551 1.00129.77 C -ATOM 7704 CG1 ILE A 969 -34.658 -26.326 12.047 1.00126.06 C -ATOM 7705 CG2 ILE A 969 -35.043 -24.185 10.804 1.00124.41 C -ATOM 7706 CD1 ILE A 969 -34.803 -27.710 11.450 1.00122.02 C -ATOM 7707 N CYS A 970 -36.827 -26.362 14.590 1.00120.99 N -ATOM 7708 CA CYS A 970 -37.594 -27.324 15.376 1.00116.91 C -ATOM 7709 C CYS A 970 -38.991 -26.796 15.662 1.00110.20 C -ATOM 7710 O CYS A 970 -39.982 -27.515 15.491 1.00121.69 O -ATOM 7711 CB CYS A 970 -36.866 -27.648 16.680 1.00114.45 C -ATOM 7712 SG CYS A 970 -35.300 -28.516 16.461 1.00109.34 S -ATOM 7713 N ALA A 971 -39.092 -25.534 16.088 1.00110.43 N -ATOM 7714 CA ALA A 971 -40.403 -24.907 16.209 1.00112.52 C -ATOM 7715 C ALA A 971 -41.168 -25.024 14.899 1.00128.59 C -ATOM 7716 O ALA A 971 -42.310 -25.504 14.870 1.00131.06 O -ATOM 7717 CB ALA A 971 -40.255 -23.442 16.619 1.00108.70 C -ATOM 7718 N GLU A 972 -40.530 -24.621 13.796 1.00119.04 N -ATOM 7719 CA GLU A 972 -41.129 -24.805 12.481 1.00116.94 C -ATOM 7720 C GLU A 972 -41.644 -26.227 12.301 1.00118.89 C -ATOM 7721 O GLU A 972 -42.768 -26.421 11.825 1.00127.28 O -ATOM 7722 CB GLU A 972 -40.115 -24.444 11.398 1.00121.17 C -ATOM 7723 CG GLU A 972 -39.617 -23.008 11.493 1.00124.42 C -ATOM 7724 CD GLU A 972 -38.367 -22.771 10.671 1.00127.59 C -ATOM 7725 OE1 GLU A 972 -38.106 -23.560 9.737 1.00134.01 O -ATOM 7726 OE2 GLU A 972 -37.635 -21.805 10.968 1.00125.44 O -ATOM 7727 N PHE A 973 -40.856 -27.230 12.711 1.00114.05 N -ATOM 7728 CA PHE A 973 -41.328 -28.613 12.684 1.00114.04 C -ATOM 7729 C PHE A 973 -42.745 -28.714 13.232 1.00122.90 C -ATOM 7730 O PHE A 973 -43.684 -29.064 12.507 1.00120.24 O -ATOM 7731 CB PHE A 973 -40.395 -29.521 13.486 1.00114.87 C -ATOM 7732 CG PHE A 973 -39.168 -29.945 12.743 1.00120.58 C -ATOM 7733 CD1 PHE A 973 -38.907 -29.466 11.470 1.00127.09 C -ATOM 7734 CD2 PHE A 973 -38.278 -30.838 13.317 1.00119.95 C -ATOM 7735 CE1 PHE A 973 -37.773 -29.861 10.786 1.00124.09 C -ATOM 7736 CE2 PHE A 973 -37.144 -31.238 12.640 1.00125.56 C -ATOM 7737 CZ PHE A 973 -36.891 -30.749 11.371 1.00127.96 C -ATOM 7738 N ALA A 974 -42.923 -28.371 14.510 1.00128.45 N -ATOM 7739 CA ALA A 974 -44.261 -28.386 15.088 1.00133.94 C -ATOM 7740 C ALA A 974 -45.217 -27.566 14.235 1.00134.47 C -ATOM 7741 O ALA A 974 -46.276 -28.056 13.820 1.00139.93 O -ATOM 7742 CB ALA A 974 -44.223 -27.857 16.522 1.00130.42 C -ATOM 7743 N ILE A 975 -44.817 -26.330 13.910 1.00121.50 N -ATOM 7744 CA ILE A 975 -45.656 -25.439 13.113 1.00120.58 C -ATOM 7745 C ILE A 975 -46.169 -26.145 11.866 1.00121.16 C -ATOM 7746 O ILE A 975 -47.333 -25.975 11.481 1.00132.21 O -ATOM 7747 CB ILE A 975 -44.885 -24.154 12.762 1.00111.92 C -ATOM 7748 CG1 ILE A 975 -44.636 -23.330 14.024 1.00114.79 C -ATOM 7749 CG2 ILE A 975 -45.653 -23.324 11.750 1.00103.77 C -ATOM 7750 CD1 ILE A 975 -44.000 -21.988 13.759 1.00113.11 C -ATOM 7751 N LEU A 976 -45.330 -26.976 11.239 1.00123.02 N -ATOM 7752 CA LEU A 976 -45.767 -27.702 10.051 1.00123.47 C -ATOM 7753 C LEU A 976 -47.083 -28.426 10.310 1.00125.97 C -ATOM 7754 O LEU A 976 -48.113 -28.103 9.704 1.00127.55 O -ATOM 7755 CB LEU A 976 -44.685 -28.681 9.598 1.00123.21 C -ATOM 7756 CG LEU A 976 -43.349 -28.086 9.152 1.00115.36 C -ATOM 7757 CD1 LEU A 976 -42.404 -29.199 8.740 1.00124.22 C -ATOM 7758 CD2 LEU A 976 -43.528 -27.076 8.023 1.00 99.68 C -ATOM 7759 N ARG A 977 -47.084 -29.373 11.256 1.00122.56 N -ATOM 7760 CA ARG A 977 -48.325 -30.085 11.541 1.00130.77 C -ATOM 7761 C ARG A 977 -49.413 -29.124 11.989 1.00132.18 C -ATOM 7762 O ARG A 977 -50.592 -29.322 11.666 1.00137.12 O -ATOM 7763 CB ARG A 977 -48.106 -31.163 12.599 1.00131.29 C -ATOM 7764 CG ARG A 977 -49.401 -31.813 13.059 1.00122.23 C -ATOM 7765 CD ARG A 977 -49.111 -33.021 13.892 1.00114.13 C -ATOM 7766 NE ARG A 977 -47.912 -32.808 14.686 1.00123.04 N -ATOM 7767 CZ ARG A 977 -47.458 -33.661 15.590 1.00133.29 C -ATOM 7768 NH1 ARG A 977 -48.093 -34.792 15.850 1.00138.58 N -ATOM 7769 NH2 ARG A 977 -46.343 -33.369 16.252 1.00135.53 N -ATOM 7770 N MET A 978 -49.031 -28.067 12.707 1.00124.29 N -ATOM 7771 CA MET A 978 -49.963 -26.996 13.025 1.00128.48 C -ATOM 7772 C MET A 978 -50.720 -26.558 11.774 1.00132.46 C -ATOM 7773 O MET A 978 -51.944 -26.713 11.683 1.00133.10 O -ATOM 7774 CB MET A 978 -49.191 -25.839 13.662 1.00118.53 C -ATOM 7775 CG MET A 978 -49.812 -24.478 13.502 1.00118.93 C -ATOM 7776 SD MET A 978 -51.395 -24.318 14.325 1.00126.26 S -ATOM 7777 CE MET A 978 -51.773 -22.639 13.864 1.00141.58 C -ATOM 7778 N LEU A 979 -49.990 -26.076 10.764 1.00130.50 N -ATOM 7779 CA LEU A 979 -50.650 -25.638 9.540 1.00138.87 C -ATOM 7780 C LEU A 979 -51.302 -26.810 8.817 1.00140.19 C -ATOM 7781 O LEU A 979 -52.267 -26.620 8.067 1.00139.03 O -ATOM 7782 CB LEU A 979 -49.646 -24.924 8.635 1.00135.08 C -ATOM 7783 CG LEU A 979 -50.130 -23.718 7.830 1.00140.24 C -ATOM 7784 CD1 LEU A 979 -48.938 -22.916 7.345 1.00132.32 C -ATOM 7785 CD2 LEU A 979 -50.989 -24.150 6.654 1.00132.27 C -ATOM 7786 N LEU A 980 -50.811 -28.028 9.052 1.00133.91 N -ATOM 7787 CA LEU A 980 -51.424 -29.199 8.442 1.00133.15 C -ATOM 7788 C LEU A 980 -52.786 -29.508 9.056 1.00144.19 C -ATOM 7789 O LEU A 980 -53.638 -30.112 8.395 1.00145.06 O -ATOM 7790 CB LEU A 980 -50.481 -30.398 8.575 1.00130.93 C -ATOM 7791 CG LEU A 980 -50.826 -31.722 7.892 1.00140.85 C -ATOM 7792 CD1 LEU A 980 -49.553 -32.408 7.425 1.00139.21 C -ATOM 7793 CD2 LEU A 980 -51.603 -32.635 8.832 1.00139.78 C -ATOM 7794 N GLN A 981 -53.022 -29.097 10.304 1.00151.73 N -ATOM 7795 CA GLN A 981 -54.236 -29.508 10.995 1.00144.73 C -ATOM 7796 C GLN A 981 -55.353 -28.476 10.948 1.00148.45 C -ATOM 7797 O GLN A 981 -56.509 -28.831 11.203 1.00154.48 O -ATOM 7798 CB GLN A 981 -53.928 -29.845 12.460 1.00141.92 C -ATOM 7799 CG GLN A 981 -53.032 -31.063 12.647 1.00140.47 C -ATOM 7800 CD GLN A 981 -53.705 -32.366 12.251 1.00144.03 C -ATOM 7801 OE1 GLN A 981 -54.928 -32.435 12.117 1.00145.06 O -ATOM 7802 NE2 GLN A 981 -52.905 -33.411 12.064 1.00145.54 N -ATOM 7803 N SER A 982 -55.051 -27.222 10.625 1.00156.63 N -ATOM 7804 CA SER A 982 -56.054 -26.170 10.663 1.00164.50 C -ATOM 7805 C SER A 982 -55.836 -25.197 9.516 1.00177.88 C -ATOM 7806 O SER A 982 -54.702 -24.803 9.228 1.00164.95 O -ATOM 7807 CB SER A 982 -56.019 -25.417 12.001 1.00156.66 C -ATOM 7808 OG SER A 982 -54.739 -24.853 12.237 1.00150.22 O -ATOM 7809 N SER A 983 -56.931 -24.821 8.861 1.00209.08 N -ATOM 7810 CA SER A 983 -56.914 -23.764 7.860 1.00207.96 C -ATOM 7811 C SER A 983 -57.102 -22.430 8.572 1.00206.39 C -ATOM 7812 O SER A 983 -58.127 -22.213 9.230 1.00208.23 O -ATOM 7813 CB SER A 983 -58.006 -23.984 6.815 1.00211.04 C -ATOM 7814 OG SER A 983 -57.955 -22.993 5.804 1.00212.59 O -ATOM 7815 N GLU A 984 -56.110 -21.548 8.443 1.00188.73 N -ATOM 7816 CA GLU A 984 -56.065 -20.287 9.184 1.00183.29 C -ATOM 7817 C GLU A 984 -56.088 -20.536 10.692 1.00174.46 C -ATOM 7818 O GLU A 984 -56.898 -19.973 11.429 1.00165.17 O -ATOM 7819 CB GLU A 984 -57.197 -19.348 8.758 1.00179.49 C -ATOM 7820 CG GLU A 984 -56.911 -18.605 7.467 1.00172.62 C -ATOM 7821 CD GLU A 984 -57.218 -17.125 7.567 1.00160.44 C -ATOM 7822 OE1 GLU A 984 -58.333 -16.780 8.013 1.00156.23 O -ATOM 7823 OE2 GLU A 984 -56.341 -16.308 7.210 1.00140.55 O -ATOM 7824 N GLY A 985 -55.185 -21.396 11.147 1.00169.60 N -ATOM 7825 CA GLY A 985 -55.042 -21.668 12.559 1.00161.57 C -ATOM 7826 C GLY A 985 -54.455 -20.474 13.290 1.00155.38 C -ATOM 7827 O GLY A 985 -54.279 -19.386 12.740 1.00158.85 O -ATOM 7828 N ARG A 986 -54.149 -20.690 14.571 1.00145.55 N -ATOM 7829 CA ARG A 986 -53.581 -19.641 15.415 1.00139.26 C -ATOM 7830 C ARG A 986 -52.452 -20.238 16.246 1.00136.38 C -ATOM 7831 O ARG A 986 -52.707 -21.020 17.166 1.00132.49 O -ATOM 7832 CB ARG A 986 -54.651 -19.019 16.315 1.00140.04 C -ATOM 7833 CG ARG A 986 -55.856 -18.460 15.567 1.00138.85 C -ATOM 7834 CD ARG A 986 -56.097 -16.994 15.892 1.00134.38 C -ATOM 7835 NE ARG A 986 -54.925 -16.176 15.606 1.00133.71 N -ATOM 7836 CZ ARG A 986 -54.076 -15.730 16.522 1.00136.23 C -ATOM 7837 NH1 ARG A 986 -54.256 -15.975 17.809 1.00129.11 N -ATOM 7838 NH2 ARG A 986 -53.025 -15.011 16.137 1.00137.72 N -ATOM 7839 N CYS A 987 -51.210 -19.874 15.924 1.00144.37 N -ATOM 7840 CA CYS A 987 -50.042 -20.270 16.700 1.00133.17 C -ATOM 7841 C CYS A 987 -49.297 -19.033 17.188 1.00119.97 C -ATOM 7842 O CYS A 987 -49.264 -18.001 16.507 1.00118.02 O -ATOM 7843 CB CYS A 987 -49.094 -21.154 15.882 1.00130.55 C -ATOM 7844 SG CYS A 987 -47.490 -21.448 16.666 1.00116.78 S -ATOM 7845 N VAL A 988 -48.702 -19.145 18.376 1.00117.49 N -ATOM 7846 CA VAL A 988 -48.033 -18.027 19.034 1.00108.65 C -ATOM 7847 C VAL A 988 -46.594 -18.423 19.338 1.00104.98 C -ATOM 7848 O VAL A 988 -46.348 -19.411 20.043 1.00101.29 O -ATOM 7849 CB VAL A 988 -48.757 -17.595 20.319 1.00103.55 C -ATOM 7850 CG1 VAL A 988 -48.191 -16.276 20.819 1.00100.73 C -ATOM 7851 CG2 VAL A 988 -50.249 -17.479 20.077 1.00105.04 C -ATOM 7852 N TYR A 989 -45.652 -17.639 18.818 1.00105.11 N -ATOM 7853 CA TYR A 989 -44.225 -17.805 19.055 1.00 91.29 C -ATOM 7854 C TYR A 989 -43.733 -16.624 19.878 1.00 87.38 C -ATOM 7855 O TYR A 989 -43.991 -15.467 19.529 1.00 81.98 O -ATOM 7856 CB TYR A 989 -43.472 -17.903 17.726 1.00 94.61 C -ATOM 7857 CG TYR A 989 -41.963 -17.853 17.820 1.00 95.38 C -ATOM 7858 CD1 TYR A 989 -41.284 -16.640 17.768 1.00 88.94 C -ATOM 7859 CD2 TYR A 989 -41.214 -19.018 17.926 1.00 93.26 C -ATOM 7860 CE1 TYR A 989 -39.908 -16.589 17.841 1.00 86.04 C -ATOM 7861 CE2 TYR A 989 -39.832 -18.976 17.997 1.00 93.86 C -ATOM 7862 CZ TYR A 989 -39.184 -17.759 17.956 1.00 91.59 C -ATOM 7863 OH TYR A 989 -37.808 -17.713 18.029 1.00 89.74 O -ATOM 7864 N ILE A 990 -43.045 -16.916 20.976 1.00 87.11 N -ATOM 7865 CA ILE A 990 -42.625 -15.899 21.933 1.00 89.48 C -ATOM 7866 C ILE A 990 -41.111 -15.954 22.072 1.00 86.62 C -ATOM 7867 O ILE A 990 -40.549 -16.996 22.441 1.00 84.53 O -ATOM 7868 CB ILE A 990 -43.313 -16.075 23.295 1.00 91.47 C -ATOM 7869 CG1 ILE A 990 -44.797 -15.709 23.188 1.00 85.65 C -ATOM 7870 CG2 ILE A 990 -42.623 -15.226 24.354 1.00 97.42 C -ATOM 7871 CD1 ILE A 990 -45.047 -14.312 22.652 1.00 90.49 C -ATOM 7872 N THR A 991 -40.458 -14.828 21.790 1.00 88.26 N -ATOM 7873 CA THR A 991 -39.021 -14.687 21.927 1.00 90.18 C -ATOM 7874 C THR A 991 -38.693 -13.527 22.861 1.00 95.52 C -ATOM 7875 O THR A 991 -39.319 -12.465 22.771 1.00 96.09 O -ATOM 7876 CB THR A 991 -38.356 -14.468 20.556 1.00 92.58 C -ATOM 7877 OG1 THR A 991 -37.977 -15.735 20.005 1.00101.42 O -ATOM 7878 CG2 THR A 991 -37.123 -13.596 20.674 1.00 88.02 C -ATOM 7879 N PRO A 992 -37.730 -13.704 23.774 1.00 85.58 N -ATOM 7880 CA PRO A 992 -37.484 -12.659 24.784 1.00 80.90 C -ATOM 7881 C PRO A 992 -37.013 -11.338 24.200 1.00 89.28 C -ATOM 7882 O PRO A 992 -37.502 -10.279 24.611 1.00 89.70 O -ATOM 7883 CB PRO A 992 -36.418 -13.298 25.687 1.00 83.71 C -ATOM 7884 CG PRO A 992 -36.524 -14.776 25.430 1.00 82.41 C -ATOM 7885 CD PRO A 992 -36.891 -14.893 23.991 1.00 83.01 C -ATOM 7886 N MET A 993 -36.078 -11.364 23.256 1.00 91.29 N -ATOM 7887 CA MET A 993 -35.539 -10.139 22.686 1.00 89.89 C -ATOM 7888 C MET A 993 -36.366 -9.687 21.487 1.00 91.17 C -ATOM 7889 O MET A 993 -36.968 -10.498 20.777 1.00 79.62 O -ATOM 7890 CB MET A 993 -34.081 -10.334 22.271 1.00 82.61 C -ATOM 7891 CG MET A 993 -33.199 -10.892 23.371 1.00 82.26 C -ATOM 7892 SD MET A 993 -33.160 -9.842 24.835 1.00 90.35 S -ATOM 7893 CE MET A 993 -32.506 -8.322 24.149 1.00 88.66 C -ATOM 7894 N GLU A 994 -36.385 -8.370 21.266 1.00 95.23 N -ATOM 7895 CA GLU A 994 -37.157 -7.814 20.159 1.00 91.51 C -ATOM 7896 C GLU A 994 -36.468 -8.056 18.821 1.00 94.01 C -ATOM 7897 O GLU A 994 -37.125 -8.400 17.831 1.00 91.10 O -ATOM 7898 CB GLU A 994 -37.378 -6.318 20.377 1.00 95.55 C -ATOM 7899 CG GLU A 994 -38.170 -5.642 19.267 1.00108.33 C -ATOM 7900 CD GLU A 994 -37.616 -4.276 18.900 1.00112.01 C -ATOM 7901 OE1 GLU A 994 -36.446 -4.202 18.465 1.00105.26 O -ATOM 7902 OE2 GLU A 994 -38.351 -3.276 19.054 1.00124.26 O -ATOM 7903 N ALA A 995 -35.148 -7.871 18.770 1.00 94.50 N -ATOM 7904 CA ALA A 995 -34.429 -8.029 17.512 1.00 88.35 C -ATOM 7905 C ALA A 995 -34.499 -9.467 17.009 1.00 91.79 C -ATOM 7906 O ALA A 995 -34.625 -9.704 15.801 1.00100.61 O -ATOM 7907 CB ALA A 995 -32.979 -7.584 17.683 1.00 86.21 C -ATOM 7908 N LEU A 996 -34.413 -10.441 17.920 1.00 87.68 N -ATOM 7909 CA LEU A 996 -34.603 -11.833 17.525 1.00 89.01 C -ATOM 7910 C LEU A 996 -35.998 -12.048 16.953 1.00 92.60 C -ATOM 7911 O LEU A 996 -36.176 -12.793 15.978 1.00 99.50 O -ATOM 7912 CB LEU A 996 -34.369 -12.756 18.721 1.00 87.09 C -ATOM 7913 CG LEU A 996 -32.999 -12.782 19.400 1.00 85.41 C -ATOM 7914 CD1 LEU A 996 -33.108 -13.486 20.739 1.00 93.34 C -ATOM 7915 CD2 LEU A 996 -31.977 -13.482 18.523 1.00 96.34 C -ATOM 7916 N ALA A 997 -37.002 -11.397 17.547 1.00 93.54 N -ATOM 7917 CA ALA A 997 -38.351 -11.472 17.005 1.00 94.44 C -ATOM 7918 C ALA A 997 -38.405 -10.905 15.593 1.00 99.69 C -ATOM 7919 O ALA A 997 -39.038 -11.487 14.711 1.00 97.40 O -ATOM 7920 CB ALA A 997 -39.332 -10.740 17.921 1.00 94.54 C -ATOM 7921 N GLU A 998 -37.726 -9.783 15.349 1.00 96.98 N -ATOM 7922 CA GLU A 998 -37.758 -9.191 14.013 1.00 94.32 C -ATOM 7923 C GLU A 998 -37.067 -10.087 12.989 1.00 94.40 C -ATOM 7924 O GLU A 998 -37.552 -10.238 11.857 1.00 95.53 O -ATOM 7925 CB GLU A 998 -37.123 -7.803 14.038 1.00 89.37 C -ATOM 7926 CG GLU A 998 -37.772 -6.871 15.041 1.00 96.80 C -ATOM 7927 CD GLU A 998 -37.701 -5.419 14.622 1.00110.89 C -ATOM 7928 OE1 GLU A 998 -36.582 -4.917 14.382 1.00113.48 O -ATOM 7929 OE2 GLU A 998 -38.772 -4.781 14.523 1.00123.11 O -ATOM 7930 N GLN A 999 -35.942 -10.698 13.370 1.00 87.95 N -ATOM 7931 CA GLN A 999 -35.253 -11.605 12.456 1.00 90.87 C -ATOM 7932 C GLN A 999 -36.129 -12.807 12.110 1.00 93.70 C -ATOM 7933 O GLN A 999 -36.292 -13.157 10.930 1.00103.76 O -ATOM 7934 CB GLN A 999 -33.923 -12.065 13.057 1.00 92.41 C -ATOM 7935 CG GLN A 999 -33.007 -10.946 13.550 1.00100.23 C -ATOM 7936 CD GLN A 999 -32.708 -9.886 12.500 1.00111.56 C -ATOM 7937 OE1 GLN A 999 -32.702 -10.160 11.296 1.00111.90 O -ATOM 7938 NE2 GLN A 999 -32.453 -8.662 12.957 1.00102.05 N -ATOM 7939 N VAL A1000 -36.714 -13.449 13.128 1.00 93.49 N -ATOM 7940 CA VAL A1000 -37.548 -14.616 12.849 1.00 98.01 C -ATOM 7941 C VAL A1000 -38.824 -14.207 12.119 1.00100.66 C -ATOM 7942 O VAL A1000 -39.378 -14.993 11.341 1.00 99.33 O -ATOM 7943 CB VAL A1000 -37.855 -15.396 14.141 1.00 94.07 C -ATOM 7944 CG1 VAL A1000 -38.802 -14.619 15.028 1.00 99.25 C -ATOM 7945 CG2 VAL A1000 -38.429 -16.770 13.809 1.00 97.54 C -ATOM 7946 N TYR A1001 -39.290 -12.971 12.315 1.00 99.05 N -ATOM 7947 CA TYR A1001 -40.454 -12.500 11.577 1.00102.45 C -ATOM 7948 C TYR A1001 -40.143 -12.365 10.099 1.00103.65 C -ATOM 7949 O TYR A1001 -40.927 -12.799 9.253 1.00109.30 O -ATOM 7950 CB TYR A1001 -40.945 -11.163 12.127 1.00109.39 C -ATOM 7951 CG TYR A1001 -41.906 -10.474 11.183 1.00110.42 C -ATOM 7952 CD1 TYR A1001 -43.155 -11.022 10.913 1.00109.41 C -ATOM 7953 CD2 TYR A1001 -41.560 -9.286 10.551 1.00101.30 C -ATOM 7954 CE1 TYR A1001 -44.035 -10.405 10.046 1.00110.20 C -ATOM 7955 CE2 TYR A1001 -42.436 -8.658 9.684 1.00106.90 C -ATOM 7956 CZ TYR A1001 -43.672 -9.222 9.435 1.00111.77 C -ATOM 7957 OH TYR A1001 -44.549 -8.602 8.572 1.00111.23 O -ATOM 7958 N MET A1002 -39.016 -11.734 9.766 1.00105.49 N -ATOM 7959 CA MET A1002 -38.620 -11.656 8.363 1.00110.84 C -ATOM 7960 C MET A1002 -38.496 -13.050 7.759 1.00109.86 C -ATOM 7961 O MET A1002 -39.047 -13.328 6.682 1.00118.10 O -ATOM 7962 CB MET A1002 -37.306 -10.886 8.221 1.00111.99 C -ATOM 7963 CG MET A1002 -37.431 -9.389 8.458 1.00117.60 C -ATOM 7964 SD MET A1002 -36.713 -8.404 7.124 1.00150.19 S -ATOM 7965 CE MET A1002 -35.060 -9.093 7.031 1.00110.87 C -ATOM 7966 N ASP A1003 -37.800 -13.952 8.459 1.00104.48 N -ATOM 7967 CA ASP A1003 -37.584 -15.289 7.913 1.00106.78 C -ATOM 7968 C ASP A1003 -38.900 -16.032 7.696 1.00115.13 C -ATOM 7969 O ASP A1003 -39.089 -16.672 6.656 1.00119.30 O -ATOM 7970 CB ASP A1003 -36.660 -16.095 8.822 1.00103.10 C -ATOM 7971 CG ASP A1003 -36.452 -17.513 8.322 1.00110.65 C -ATOM 7972 OD1 ASP A1003 -36.086 -17.678 7.139 1.00111.59 O -ATOM 7973 OD2 ASP A1003 -36.658 -18.461 9.108 1.00111.15 O -ATOM 7974 N TRP A1004 -39.830 -15.951 8.654 1.00108.79 N -ATOM 7975 CA TRP A1004 -41.066 -16.718 8.543 1.00114.13 C -ATOM 7976 C TRP A1004 -42.087 -16.055 7.622 1.00121.42 C -ATOM 7977 O TRP A1004 -42.886 -16.755 6.989 1.00125.82 O -ATOM 7978 CB TRP A1004 -41.660 -16.953 9.933 1.00117.02 C -ATOM 7979 CG TRP A1004 -40.924 -18.010 10.714 1.00116.49 C -ATOM 7980 CD1 TRP A1004 -39.823 -18.708 10.309 1.00112.37 C -ATOM 7981 CD2 TRP A1004 -41.242 -18.491 12.028 1.00118.69 C -ATOM 7982 NE1 TRP A1004 -39.433 -19.590 11.288 1.00114.21 N -ATOM 7983 CE2 TRP A1004 -40.287 -19.477 12.354 1.00112.46 C -ATOM 7984 CE3 TRP A1004 -42.238 -18.183 12.961 1.00113.93 C -ATOM 7985 CZ2 TRP A1004 -40.301 -20.157 13.569 1.00109.23 C -ATOM 7986 CZ3 TRP A1004 -42.249 -18.859 14.169 1.00101.83 C -ATOM 7987 CH2 TRP A1004 -41.286 -19.835 14.462 1.00102.43 C -ATOM 7988 N TYR A1005 -42.086 -14.723 7.538 1.00117.07 N -ATOM 7989 CA TYR A1005 -42.851 -14.035 6.505 1.00117.55 C -ATOM 7990 C TYR A1005 -42.417 -14.511 5.126 1.00125.21 C -ATOM 7991 O TYR A1005 -43.252 -14.889 4.296 1.00122.33 O -ATOM 7992 CB TYR A1005 -42.660 -12.521 6.656 1.00115.27 C -ATOM 7993 CG TYR A1005 -43.588 -11.621 5.852 1.00121.36 C -ATOM 7994 CD1 TYR A1005 -44.341 -12.110 4.791 1.00129.03 C -ATOM 7995 CD2 TYR A1005 -43.695 -10.270 6.156 1.00118.29 C -ATOM 7996 CE1 TYR A1005 -45.176 -11.282 4.060 1.00132.19 C -ATOM 7997 CE2 TYR A1005 -44.529 -9.433 5.434 1.00129.44 C -ATOM 7998 CZ TYR A1005 -45.268 -9.945 4.386 1.00133.60 C -ATOM 7999 OH TYR A1005 -46.100 -9.120 3.661 1.00128.27 O -ATOM 8000 N GLU A1006 -41.104 -14.510 4.868 1.00134.48 N -ATOM 8001 CA GLU A1006 -40.607 -15.062 3.611 1.00134.57 C -ATOM 8002 C GLU A1006 -40.997 -16.529 3.460 1.00134.28 C -ATOM 8003 O GLU A1006 -41.331 -16.983 2.358 1.00141.07 O -ATOM 8004 CB GLU A1006 -39.089 -14.898 3.532 1.00130.29 C -ATOM 8005 CG GLU A1006 -38.424 -15.805 2.510 1.00130.19 C -ATOM 8006 CD GLU A1006 -37.082 -16.322 2.981 1.00126.41 C -ATOM 8007 OE1 GLU A1006 -36.241 -15.498 3.397 1.00115.99 O -ATOM 8008 OE2 GLU A1006 -36.873 -17.554 2.948 1.00130.14 O -ATOM 8009 N LYS A1007 -40.990 -17.275 4.565 1.00124.18 N -ATOM 8010 CA LYS A1007 -41.228 -18.713 4.543 1.00124.00 C -ATOM 8011 C LYS A1007 -42.704 -19.083 4.451 1.00127.82 C -ATOM 8012 O LYS A1007 -43.023 -20.164 3.947 1.00128.35 O -ATOM 8013 CB LYS A1007 -40.605 -19.341 5.793 1.00124.01 C -ATOM 8014 CG LYS A1007 -40.839 -20.832 5.967 1.00123.86 C -ATOM 8015 CD LYS A1007 -39.546 -21.574 6.247 1.00125.50 C -ATOM 8016 CE LYS A1007 -38.702 -20.885 7.306 1.00123.10 C -ATOM 8017 NZ LYS A1007 -37.408 -21.594 7.524 1.00121.77 N -ATOM 8018 N PHE A1008 -43.616 -18.217 4.894 1.00124.76 N -ATOM 8019 CA PHE A1008 -45.029 -18.582 4.944 1.00132.12 C -ATOM 8020 C PHE A1008 -45.920 -17.633 4.153 1.00140.42 C -ATOM 8021 O PHE A1008 -46.540 -18.067 3.179 1.00144.17 O -ATOM 8022 CB PHE A1008 -45.497 -18.685 6.400 1.00130.35 C -ATOM 8023 CG PHE A1008 -44.806 -19.771 7.178 1.00120.73 C -ATOM 8024 CD1 PHE A1008 -45.037 -21.105 6.884 1.00120.34 C -ATOM 8025 CD2 PHE A1008 -43.926 -19.461 8.201 1.00112.86 C -ATOM 8026 CE1 PHE A1008 -44.401 -22.109 7.592 1.00105.57 C -ATOM 8027 CE2 PHE A1008 -43.287 -20.463 8.912 1.00110.23 C -ATOM 8028 CZ PHE A1008 -43.527 -21.788 8.606 1.00 91.62 C -ATOM 8029 N GLN A1009 -46.029 -16.357 4.539 1.00140.12 N -ATOM 8030 CA GLN A1009 -46.948 -15.468 3.831 1.00141.23 C -ATOM 8031 C GLN A1009 -46.470 -15.158 2.415 1.00142.96 C -ATOM 8032 O GLN A1009 -47.294 -14.988 1.508 1.00138.93 O -ATOM 8033 CB GLN A1009 -47.155 -14.173 4.618 1.00132.31 C -ATOM 8034 CG GLN A1009 -48.189 -13.244 3.999 1.00131.44 C -ATOM 8035 CD GLN A1009 -48.385 -11.968 4.788 1.00134.37 C -ATOM 8036 OE1 GLN A1009 -48.236 -11.950 6.009 1.00145.41 O -ATOM 8037 NE2 GLN A1009 -48.717 -10.887 4.090 1.00125.70 N -ATOM 8038 N ASP A1010 -45.158 -15.079 2.202 1.00138.20 N -ATOM 8039 CA ASP A1010 -44.632 -14.831 0.867 1.00125.37 C -ATOM 8040 C ASP A1010 -44.395 -16.107 0.072 1.00130.69 C -ATOM 8041 O ASP A1010 -44.254 -16.036 -1.154 1.00144.69 O -ATOM 8042 CB ASP A1010 -43.327 -14.034 0.944 1.00132.54 C -ATOM 8043 CG ASP A1010 -43.497 -12.596 0.493 1.00134.49 C -ATOM 8044 OD1 ASP A1010 -44.650 -12.181 0.245 1.00117.22 O -ATOM 8045 OD2 ASP A1010 -42.476 -11.883 0.380 1.00138.07 O -ATOM 8046 N ARG A1011 -44.349 -17.264 0.731 1.00127.36 N -ATOM 8047 CA ARG A1011 -44.170 -18.537 0.043 1.00136.27 C -ATOM 8048 C ARG A1011 -45.414 -19.413 0.120 1.00137.59 C -ATOM 8049 O ARG A1011 -46.020 -19.715 -0.912 1.00142.62 O -ATOM 8050 CB ARG A1011 -42.948 -19.277 0.603 1.00131.00 C -ATOM 8051 CG ARG A1011 -41.686 -19.011 -0.196 1.00134.86 C -ATOM 8052 CD ARG A1011 -41.947 -19.268 -1.673 1.00143.62 C -ATOM 8053 NE ARG A1011 -41.031 -18.540 -2.543 1.00154.91 N -ATOM 8054 CZ ARG A1011 -41.159 -18.462 -3.861 1.00154.83 C -ATOM 8055 NH1 ARG A1011 -42.158 -19.056 -4.495 1.00155.76 N -ATOM 8056 NH2 ARG A1011 -40.265 -17.768 -4.560 1.00145.46 N -ATOM 8057 N LEU A1012 -45.814 -19.836 1.319 1.00136.69 N -ATOM 8058 CA LEU A1012 -47.032 -20.622 1.463 1.00147.05 C -ATOM 8059 C LEU A1012 -48.292 -19.766 1.425 1.00155.99 C -ATOM 8060 O LEU A1012 -49.394 -20.322 1.359 1.00152.86 O -ATOM 8061 CB LEU A1012 -46.992 -21.424 2.767 1.00138.22 C -ATOM 8062 CG LEU A1012 -45.811 -22.384 2.917 1.00128.72 C -ATOM 8063 CD1 LEU A1012 -45.951 -23.227 4.173 1.00118.99 C -ATOM 8064 CD2 LEU A1012 -45.678 -23.269 1.687 1.00134.17 C -ATOM 8065 N ASN A1013 -48.148 -18.438 1.454 1.00158.29 N -ATOM 8066 CA ASN A1013 -49.275 -17.502 1.437 1.00156.90 C -ATOM 8067 C ASN A1013 -50.162 -17.675 2.670 1.00153.14 C -ATOM 8068 O ASN A1013 -51.390 -17.611 2.590 1.00157.85 O -ATOM 8069 CB ASN A1013 -50.090 -17.627 0.144 1.00158.92 C -ATOM 8070 CG ASN A1013 -49.288 -17.245 -1.094 1.00160.49 C -ATOM 8071 OD1 ASN A1013 -48.732 -18.104 -1.780 1.00146.45 O -ATOM 8072 ND2 ASN A1013 -49.224 -15.950 -1.382 1.00161.71 N -ATOM 8073 N LYS A1014 -49.531 -17.896 3.822 1.00154.75 N -ATOM 8074 CA LYS A1014 -50.214 -17.951 5.110 1.00156.87 C -ATOM 8075 C LYS A1014 -49.761 -16.756 5.937 1.00151.29 C -ATOM 8076 O LYS A1014 -48.566 -16.607 6.211 1.00151.53 O -ATOM 8077 CB LYS A1014 -49.922 -19.257 5.851 1.00156.43 C -ATOM 8078 CG LYS A1014 -50.850 -20.413 5.496 1.00162.45 C -ATOM 8079 CD LYS A1014 -50.678 -20.820 4.048 1.00163.32 C -ATOM 8080 CE LYS A1014 -51.322 -22.155 3.735 1.00165.48 C -ATOM 8081 NZ LYS A1014 -50.932 -22.628 2.377 1.00158.45 N -ATOM 8082 N LYS A1015 -50.715 -15.922 6.342 1.00147.48 N -ATOM 8083 CA LYS A1015 -50.397 -14.633 6.944 1.00143.46 C -ATOM 8084 C LYS A1015 -49.639 -14.809 8.255 1.00142.05 C -ATOM 8085 O LYS A1015 -50.118 -15.473 9.179 1.00142.82 O -ATOM 8086 CB LYS A1015 -51.683 -13.840 7.160 1.00137.69 C -ATOM 8087 CG LYS A1015 -52.503 -13.668 5.883 1.00142.67 C -ATOM 8088 CD LYS A1015 -51.749 -12.835 4.847 1.00148.05 C -ATOM 8089 CE LYS A1015 -52.140 -13.195 3.416 1.00132.47 C -ATOM 8090 NZ LYS A1015 -51.447 -14.425 2.934 1.00128.20 N -ATOM 8091 N VAL A1016 -48.450 -14.212 8.327 1.00137.80 N -ATOM 8092 CA VAL A1016 -47.568 -14.301 9.485 1.00130.26 C -ATOM 8093 C VAL A1016 -47.231 -12.886 9.925 1.00127.97 C -ATOM 8094 O VAL A1016 -46.775 -12.075 9.111 1.00128.22 O -ATOM 8095 CB VAL A1016 -46.285 -15.092 9.164 1.00126.19 C -ATOM 8096 CG1 VAL A1016 -45.274 -14.957 10.291 1.00126.21 C -ATOM 8097 CG2 VAL A1016 -46.619 -16.545 8.919 1.00125.57 C -ATOM 8098 N VAL A1017 -47.473 -12.576 11.203 1.00129.12 N -ATOM 8099 CA VAL A1017 -47.301 -11.213 11.696 1.00128.57 C -ATOM 8100 C VAL A1017 -46.560 -11.204 13.029 1.00123.47 C -ATOM 8101 O VAL A1017 -46.506 -12.200 13.756 1.00122.46 O -ATOM 8102 CB VAL A1017 -48.644 -10.457 11.848 1.00140.15 C -ATOM 8103 CG1 VAL A1017 -48.441 -8.968 11.584 1.00136.13 C -ATOM 8104 CG2 VAL A1017 -49.709 -11.023 10.923 1.00150.05 C -ATOM 8105 N LEU A1018 -45.987 -10.039 13.334 1.00117.30 N -ATOM 8106 CA LEU A1018 -45.307 -9.758 14.591 1.00117.98 C -ATOM 8107 C LEU A1018 -46.012 -8.596 15.278 1.00113.61 C -ATOM 8108 O LEU A1018 -46.251 -7.555 14.655 1.00120.53 O -ATOM 8109 CB LEU A1018 -43.827 -9.429 14.352 1.00113.73 C -ATOM 8110 CG LEU A1018 -43.071 -8.584 15.382 1.00112.99 C -ATOM 8111 CD1 LEU A1018 -42.921 -9.303 16.721 1.00112.90 C -ATOM 8112 CD2 LEU A1018 -41.712 -8.186 14.829 1.00113.51 C -ATOM 8113 N LEU A1019 -46.345 -8.778 16.554 1.00110.35 N -ATOM 8114 CA LEU A1019 -47.117 -7.780 17.283 1.00115.86 C -ATOM 8115 C LEU A1019 -46.312 -6.498 17.460 1.00113.76 C -ATOM 8116 O LEU A1019 -45.122 -6.532 17.784 1.00116.79 O -ATOM 8117 CB LEU A1019 -47.544 -8.335 18.643 1.00112.35 C -ATOM 8118 CG LEU A1019 -48.497 -9.533 18.581 1.00102.70 C -ATOM 8119 CD1 LEU A1019 -48.786 -10.100 19.961 1.00101.38 C -ATOM 8120 CD2 LEU A1019 -49.788 -9.138 17.894 1.00102.77 C -ATOM 8121 N THR A1020 -46.973 -5.358 17.254 1.00110.30 N -ATOM 8122 CA THR A1020 -46.278 -4.078 17.224 1.00115.01 C -ATOM 8123 C THR A1020 -46.252 -3.367 18.573 1.00113.57 C -ATOM 8124 O THR A1020 -45.365 -2.538 18.800 1.00115.53 O -ATOM 8125 CB THR A1020 -46.909 -3.159 16.167 1.00115.47 C -ATOM 8126 OG1 THR A1020 -45.929 -2.228 15.692 1.00118.30 O -ATOM 8127 CG2 THR A1020 -48.088 -2.385 16.744 1.00115.73 C -ATOM 8128 N GLY A1021 -47.186 -3.665 19.472 1.00120.55 N -ATOM 8129 CA GLY A1021 -47.209 -3.047 20.783 1.00130.60 C -ATOM 8130 C GLY A1021 -48.385 -2.130 21.051 1.00138.36 C -ATOM 8131 O GLY A1021 -48.616 -1.784 22.216 1.00136.73 O -ATOM 8132 N GLU A1022 -49.131 -1.715 20.029 1.00144.95 N -ATOM 8133 CA GLU A1022 -50.330 -0.911 20.237 1.00159.06 C -ATOM 8134 C GLU A1022 -51.534 -1.831 20.400 1.00167.32 C -ATOM 8135 O GLU A1022 -51.662 -2.832 19.690 1.00155.00 O -ATOM 8136 CB GLU A1022 -50.548 0.058 19.071 1.00161.29 C -ATOM 8137 CG GLU A1022 -51.294 1.340 19.440 1.00163.94 C -ATOM 8138 CD GLU A1022 -52.765 1.109 19.732 1.00175.49 C -ATOM 8139 OE1 GLU A1022 -53.383 0.273 19.042 1.00179.53 O -ATOM 8140 OE2 GLU A1022 -53.301 1.753 20.659 1.00178.37 O -ATOM 8141 N THR A1023 -52.417 -1.480 21.338 1.00187.95 N -ATOM 8142 CA THR A1023 -53.486 -2.386 21.754 1.00189.45 C -ATOM 8143 C THR A1023 -54.389 -2.771 20.584 1.00192.43 C -ATOM 8144 O THR A1023 -54.505 -3.952 20.233 1.00193.32 O -ATOM 8145 CB THR A1023 -54.305 -1.743 22.876 1.00192.24 C -ATOM 8146 OG1 THR A1023 -55.052 -0.638 22.352 1.00198.39 O -ATOM 8147 CG2 THR A1023 -53.386 -1.242 23.981 1.00184.85 C -ATOM 8148 N SER A1024 -55.040 -1.780 19.968 1.00165.41 N -ATOM 8149 CA SER A1024 -56.031 -2.066 18.932 1.00153.95 C -ATOM 8150 C SER A1024 -55.393 -2.724 17.713 1.00151.82 C -ATOM 8151 O SER A1024 -55.914 -3.717 17.187 1.00147.73 O -ATOM 8152 CB SER A1024 -56.758 -0.781 18.535 1.00157.61 C -ATOM 8153 OG SER A1024 -55.849 0.206 18.079 1.00159.02 O -ATOM 8154 N THR A1025 -54.261 -2.186 17.249 1.00161.19 N -ATOM 8155 CA THR A1025 -53.622 -2.734 16.057 1.00142.26 C -ATOM 8156 C THR A1025 -53.145 -4.162 16.291 1.00144.83 C -ATOM 8157 O THR A1025 -53.300 -5.025 15.421 1.00141.34 O -ATOM 8158 CB THR A1025 -52.455 -1.846 15.625 1.00137.96 C -ATOM 8159 OG1 THR A1025 -51.362 -2.012 16.536 1.00145.26 O -ATOM 8160 CG2 THR A1025 -52.874 -0.385 15.614 1.00140.22 C -ATOM 8161 N ASP A1026 -52.569 -4.434 17.466 1.00141.22 N -ATOM 8162 CA ASP A1026 -52.100 -5.786 17.758 1.00139.39 C -ATOM 8163 C ASP A1026 -53.261 -6.763 17.905 1.00133.30 C -ATOM 8164 O ASP A1026 -53.177 -7.903 17.433 1.00123.33 O -ATOM 8165 CB ASP A1026 -51.229 -5.794 19.017 1.00130.21 C -ATOM 8166 CG ASP A1026 -49.776 -5.465 18.724 1.00117.02 C -ATOM 8167 OD1 ASP A1026 -49.464 -5.150 17.558 1.00118.40 O -ATOM 8168 OD2 ASP A1026 -48.944 -5.530 19.653 1.00112.90 O -ATOM 8169 N LEU A1027 -54.354 -6.346 18.554 1.00144.03 N -ATOM 8170 CA LEU A1027 -55.496 -7.250 18.661 1.00143.77 C -ATOM 8171 C LEU A1027 -56.136 -7.495 17.300 1.00146.00 C -ATOM 8172 O LEU A1027 -56.713 -8.566 17.074 1.00141.41 O -ATOM 8173 CB LEU A1027 -56.522 -6.720 19.670 1.00144.47 C -ATOM 8174 CG LEU A1027 -57.250 -5.384 19.493 1.00153.45 C -ATOM 8175 CD1 LEU A1027 -58.463 -5.485 18.564 1.00150.70 C -ATOM 8176 CD2 LEU A1027 -57.653 -4.817 20.853 1.00138.08 C -ATOM 8177 N LYS A1028 -56.032 -6.534 16.379 1.00149.94 N -ATOM 8178 CA LYS A1028 -56.492 -6.781 15.015 1.00147.89 C -ATOM 8179 C LYS A1028 -55.575 -7.772 14.303 1.00145.78 C -ATOM 8180 O LYS A1028 -56.047 -8.729 13.676 1.00141.51 O -ATOM 8181 CB LYS A1028 -56.582 -5.469 14.234 1.00150.59 C -ATOM 8182 CG LYS A1028 -56.998 -5.651 12.781 1.00161.44 C -ATOM 8183 CD LYS A1028 -57.007 -4.333 12.021 1.00166.52 C -ATOM 8184 CE LYS A1028 -57.471 -4.535 10.586 1.00164.30 C -ATOM 8185 NZ LYS A1028 -57.517 -3.261 9.816 1.00168.08 N -ATOM 8186 N LEU A1029 -54.256 -7.564 14.402 1.00142.61 N -ATOM 8187 CA LEU A1029 -53.298 -8.482 13.788 1.00137.59 C -ATOM 8188 C LEU A1029 -53.382 -9.882 14.382 1.00135.25 C -ATOM 8189 O LEU A1029 -52.955 -10.847 13.739 1.00133.12 O -ATOM 8190 CB LEU A1029 -51.872 -7.944 13.941 1.00132.55 C -ATOM 8191 CG LEU A1029 -51.558 -6.575 13.338 1.00130.29 C -ATOM 8192 CD1 LEU A1029 -50.119 -6.178 13.637 1.00120.81 C -ATOM 8193 CD2 LEU A1029 -51.830 -6.557 11.843 1.00130.95 C -ATOM 8194 N LEU A1030 -53.902 -10.005 15.604 1.00141.05 N -ATOM 8195 CA LEU A1030 -54.050 -11.314 16.230 1.00139.19 C -ATOM 8196 C LEU A1030 -54.948 -12.223 15.399 1.00150.10 C -ATOM 8197 O LEU A1030 -54.559 -13.341 15.043 1.00158.84 O -ATOM 8198 CB LEU A1030 -54.606 -11.146 17.643 1.00136.36 C -ATOM 8199 CG LEU A1030 -54.646 -12.360 18.570 1.00142.63 C -ATOM 8200 CD1 LEU A1030 -53.264 -12.960 18.715 1.00124.27 C -ATOM 8201 CD2 LEU A1030 -55.184 -11.942 19.926 1.00141.60 C -ATOM 8202 N GLY A1031 -56.151 -11.753 15.065 1.00146.17 N -ATOM 8203 CA GLY A1031 -57.108 -12.611 14.382 1.00139.52 C -ATOM 8204 C GLY A1031 -56.634 -13.083 13.019 1.00130.77 C -ATOM 8205 O GLY A1031 -56.938 -14.202 12.600 1.00114.95 O -ATOM 8206 N LYS A1032 -55.876 -12.240 12.312 1.00127.00 N -ATOM 8207 CA LYS A1032 -55.470 -12.574 10.947 1.00130.45 C -ATOM 8208 C LYS A1032 -54.470 -13.722 10.926 1.00128.01 C -ATOM 8209 O LYS A1032 -54.670 -14.724 10.229 1.00126.95 O -ATOM 8210 CB LYS A1032 -54.857 -11.356 10.255 1.00122.30 C -ATOM 8211 CG LYS A1032 -55.705 -10.104 10.234 1.00128.44 C -ATOM 8212 CD LYS A1032 -54.896 -8.954 9.656 1.00126.65 C -ATOM 8213 CE LYS A1032 -55.652 -7.641 9.735 1.00137.95 C -ATOM 8214 NZ LYS A1032 -54.814 -6.488 9.300 1.00139.50 N -ATOM 8215 N GLY A1033 -53.386 -13.588 11.683 1.00133.57 N -ATOM 8216 CA GLY A1033 -52.211 -14.404 11.439 1.00141.00 C -ATOM 8217 C GLY A1033 -52.438 -15.873 11.749 1.00145.35 C -ATOM 8218 O GLY A1033 -53.032 -16.237 12.765 1.00145.67 O -ATOM 8219 N ASN A1034 -51.966 -16.725 10.837 1.00179.74 N -ATOM 8220 CA ASN A1034 -51.785 -18.132 11.164 1.00180.08 C -ATOM 8221 C ASN A1034 -50.587 -18.325 12.084 1.00174.00 C -ATOM 8222 O ASN A1034 -50.552 -19.281 12.868 1.00173.89 O -ATOM 8223 CB ASN A1034 -51.627 -18.950 9.879 1.00184.07 C -ATOM 8224 CG ASN A1034 -51.274 -20.399 10.147 1.00184.92 C -ATOM 8225 OD1 ASN A1034 -52.061 -21.147 10.726 1.00188.01 O -ATOM 8226 ND2 ASN A1034 -50.088 -20.808 9.710 1.00185.70 N -ATOM 8227 N ILE A1035 -49.606 -17.427 12.005 1.00157.87 N -ATOM 8228 CA ILE A1035 -48.474 -17.385 12.922 1.00138.56 C -ATOM 8229 C ILE A1035 -48.357 -15.963 13.448 1.00132.52 C -ATOM 8230 O ILE A1035 -48.214 -15.016 12.662 1.00128.01 O -ATOM 8231 CB ILE A1035 -47.159 -17.812 12.249 1.00132.23 C -ATOM 8232 CG1 ILE A1035 -47.137 -19.321 12.010 1.00133.67 C -ATOM 8233 CG2 ILE A1035 -45.967 -17.376 13.089 1.00130.43 C -ATOM 8234 CD1 ILE A1035 -45.868 -19.804 11.353 1.00117.11 C -ATOM 8235 N ILE A1036 -48.438 -15.809 14.765 1.00122.98 N -ATOM 8236 CA ILE A1036 -48.187 -14.538 15.426 1.00117.98 C -ATOM 8237 C ILE A1036 -46.944 -14.723 16.286 1.00106.49 C -ATOM 8238 O ILE A1036 -46.799 -15.745 16.967 1.00104.06 O -ATOM 8239 CB ILE A1036 -49.407 -14.071 16.247 1.00109.88 C -ATOM 8240 CG1 ILE A1036 -49.353 -12.560 16.491 1.00112.72 C -ATOM 8241 CG2 ILE A1036 -49.547 -14.840 17.557 1.00107.63 C -ATOM 8242 CD1 ILE A1036 -49.564 -11.739 15.232 1.00120.54 C -ATOM 8243 N ILE A1037 -46.014 -13.781 16.189 1.00105.80 N -ATOM 8244 CA ILE A1037 -44.783 -13.844 16.967 1.00103.08 C -ATOM 8245 C ILE A1037 -44.658 -12.546 17.752 1.00105.50 C -ATOM 8246 O ILE A1037 -45.144 -11.495 17.320 1.00103.30 O -ATOM 8247 CB ILE A1037 -43.537 -14.091 16.083 1.00101.60 C -ATOM 8248 CG1 ILE A1037 -43.270 -12.899 15.175 1.00 98.24 C -ATOM 8249 CG2 ILE A1037 -43.702 -15.347 15.232 1.00 98.99 C -ATOM 8250 CD1 ILE A1037 -41.868 -12.425 15.272 1.00100.17 C -ATOM 8251 N SER A1038 -44.029 -12.626 18.924 1.00103.69 N -ATOM 8252 CA SER A1038 -43.982 -11.465 19.808 1.00102.15 C -ATOM 8253 C SER A1038 -42.937 -11.670 20.897 1.00102.98 C -ATOM 8254 O SER A1038 -42.447 -12.781 21.127 1.00 97.37 O -ATOM 8255 CB SER A1038 -45.349 -11.188 20.441 1.00100.49 C -ATOM 8256 OG SER A1038 -45.297 -10.065 21.304 1.00104.85 O -ATOM 8257 N THR A1039 -42.607 -10.562 21.567 1.00113.61 N -ATOM 8258 CA THR A1039 -41.856 -10.499 22.808 1.00113.99 C -ATOM 8259 C THR A1039 -42.813 -10.644 23.985 1.00117.19 C -ATOM 8260 O THR A1039 -44.015 -10.398 23.850 1.00116.96 O -ATOM 8261 CB THR A1039 -41.095 -9.175 22.894 1.00104.55 C -ATOM 8262 OG1 THR A1039 -42.005 -8.121 23.229 1.00117.11 O -ATOM 8263 CG2 THR A1039 -40.434 -8.859 21.563 1.00 97.53 C -ATOM 8264 N PRO A1040 -42.323 -11.050 25.161 1.00119.07 N -ATOM 8265 CA PRO A1040 -43.251 -11.381 26.255 1.00116.18 C -ATOM 8266 C PRO A1040 -44.065 -10.207 26.774 1.00120.37 C -ATOM 8267 O PRO A1040 -45.092 -10.439 27.418 1.00125.48 O -ATOM 8268 CB PRO A1040 -42.325 -11.944 27.342 1.00114.18 C -ATOM 8269 CG PRO A1040 -40.986 -11.370 27.034 1.00111.06 C -ATOM 8270 CD PRO A1040 -40.924 -11.319 25.539 1.00115.06 C -ATOM 8271 N GLU A1041 -43.665 -8.963 26.509 1.00107.32 N -ATOM 8272 CA GLU A1041 -44.400 -7.818 27.046 1.00107.42 C -ATOM 8273 C GLU A1041 -45.657 -7.516 26.229 1.00112.36 C -ATOM 8274 O GLU A1041 -46.760 -7.368 26.784 1.00108.45 O -ATOM 8275 CB GLU A1041 -43.484 -6.594 27.091 1.00106.60 C -ATOM 8276 CG GLU A1041 -44.005 -5.450 27.942 1.00106.29 C -ATOM 8277 CD GLU A1041 -43.279 -4.147 27.665 1.00113.03 C -ATOM 8278 OE1 GLU A1041 -42.873 -3.931 26.501 1.00127.72 O -ATOM 8279 OE2 GLU A1041 -43.112 -3.343 28.608 1.00103.90 O -ATOM 8280 N LYS A1042 -45.494 -7.381 24.909 1.00114.39 N -ATOM 8281 CA LYS A1042 -46.634 -7.173 24.025 1.00110.59 C -ATOM 8282 C LYS A1042 -47.624 -8.324 24.121 1.00108.32 C -ATOM 8283 O LYS A1042 -48.829 -8.127 23.923 1.00114.82 O -ATOM 8284 CB LYS A1042 -46.147 -7.003 22.583 1.00106.19 C -ATOM 8285 CG LYS A1042 -45.225 -5.809 22.380 1.00109.54 C -ATOM 8286 CD LYS A1042 -44.168 -6.080 21.318 1.00109.38 C -ATOM 8287 CE LYS A1042 -43.137 -4.958 21.278 1.00111.72 C -ATOM 8288 NZ LYS A1042 -41.871 -5.367 20.603 1.00107.63 N -ATOM 8289 N TRP A1043 -47.137 -9.528 24.424 1.00101.81 N -ATOM 8290 CA TRP A1043 -48.029 -10.665 24.606 1.00100.52 C -ATOM 8291 C TRP A1043 -48.652 -10.682 25.994 1.00106.67 C -ATOM 8292 O TRP A1043 -49.794 -11.127 26.147 1.00106.93 O -ATOM 8293 CB TRP A1043 -47.282 -11.974 24.358 1.00102.59 C -ATOM 8294 CG TRP A1043 -48.148 -13.174 24.559 1.00 99.26 C -ATOM 8295 CD1 TRP A1043 -48.060 -14.092 25.563 1.00 99.13 C -ATOM 8296 CD2 TRP A1043 -49.257 -13.575 23.744 1.00 98.35 C -ATOM 8297 NE1 TRP A1043 -49.037 -15.048 25.418 1.00 95.55 N -ATOM 8298 CE2 TRP A1043 -49.785 -14.753 24.309 1.00 96.00 C -ATOM 8299 CE3 TRP A1043 -49.849 -13.056 22.588 1.00107.79 C -ATOM 8300 CZ2 TRP A1043 -50.878 -15.419 23.758 1.00106.37 C -ATOM 8301 CZ3 TRP A1043 -50.934 -13.719 22.043 1.00105.78 C -ATOM 8302 CH2 TRP A1043 -51.439 -14.888 22.628 1.00105.51 C -ATOM 8303 N ASP A1044 -47.921 -10.216 27.009 1.00109.61 N -ATOM 8304 CA ASP A1044 -48.482 -10.137 28.352 1.00100.63 C -ATOM 8305 C ASP A1044 -49.678 -9.200 28.379 1.00104.00 C -ATOM 8306 O ASP A1044 -50.750 -9.557 28.882 1.00107.61 O -ATOM 8307 CB ASP A1044 -47.416 -9.672 29.348 1.00 95.33 C -ATOM 8308 CG ASP A1044 -47.867 -9.805 30.795 1.00 93.03 C -ATOM 8309 OD1 ASP A1044 -48.637 -10.739 31.104 1.00 98.51 O -ATOM 8310 OD2 ASP A1044 -47.460 -8.968 31.627 1.00 88.65 O -ATOM 8311 N ILE A1045 -49.518 -7.995 27.822 1.00 98.75 N -ATOM 8312 CA ILE A1045 -50.614 -7.030 27.902 1.00101.49 C -ATOM 8313 C ILE A1045 -51.839 -7.534 27.144 1.00104.69 C -ATOM 8314 O ILE A1045 -52.975 -7.161 27.464 1.00111.81 O -ATOM 8315 CB ILE A1045 -50.168 -5.641 27.402 1.00101.90 C -ATOM 8316 CG1 ILE A1045 -51.270 -4.611 27.667 1.00 96.76 C -ATOM 8317 CG2 ILE A1045 -49.813 -5.686 25.927 1.00111.81 C -ATOM 8318 CD1 ILE A1045 -50.869 -3.193 27.367 1.00105.65 C -ATOM 8319 N LEU A1046 -51.641 -8.407 26.155 1.00104.69 N -ATOM 8320 CA LEU A1046 -52.778 -8.962 25.429 1.00107.05 C -ATOM 8321 C LEU A1046 -53.425 -10.114 26.187 1.00102.27 C -ATOM 8322 O LEU A1046 -54.656 -10.202 26.254 1.00110.18 O -ATOM 8323 CB LEU A1046 -52.345 -9.431 24.038 1.00113.29 C -ATOM 8324 CG LEU A1046 -52.675 -8.533 22.843 1.00 95.79 C -ATOM 8325 CD1 LEU A1046 -51.756 -7.317 22.791 1.00109.95 C -ATOM 8326 CD2 LEU A1046 -52.593 -9.331 21.556 1.00105.38 C -ATOM 8327 N SER A1047 -52.620 -11.004 26.761 1.00 95.74 N -ATOM 8328 CA SER A1047 -53.146 -12.224 27.358 1.00 97.59 C -ATOM 8329 C SER A1047 -53.625 -12.040 28.793 1.00110.28 C -ATOM 8330 O SER A1047 -54.293 -12.937 29.319 1.00111.11 O -ATOM 8331 CB SER A1047 -52.088 -13.327 27.301 1.00 96.22 C -ATOM 8332 OG SER A1047 -50.845 -12.864 27.801 1.00103.46 O -ATOM 8333 N ARG A1048 -53.310 -10.913 29.441 1.00105.37 N -ATOM 8334 CA ARG A1048 -53.806 -10.694 30.797 1.00 98.30 C -ATOM 8335 C ARG A1048 -55.325 -10.610 30.829 1.00106.59 C -ATOM 8336 O ARG A1048 -55.948 -11.016 31.816 1.00116.82 O -ATOM 8337 CB ARG A1048 -53.188 -9.429 31.395 1.00 96.88 C -ATOM 8338 CG ARG A1048 -51.732 -9.598 31.803 1.00101.05 C -ATOM 8339 CD ARG A1048 -51.428 -8.879 33.100 1.00 98.46 C -ATOM 8340 NE ARG A1048 -51.304 -7.436 32.934 1.00 93.82 N -ATOM 8341 CZ ARG A1048 -50.207 -6.744 33.214 1.00 92.85 C -ATOM 8342 NH1 ARG A1048 -49.110 -7.337 33.656 1.00 89.77 N -ATOM 8343 NH2 ARG A1048 -50.221 -5.422 33.074 1.00 89.69 N -ATOM 8344 N ARG A1049 -55.936 -10.101 29.767 1.00109.01 N -ATOM 8345 CA ARG A1049 -57.393 -10.055 29.638 1.00109.71 C -ATOM 8346 C ARG A1049 -57.910 -11.230 28.818 1.00111.37 C -ATOM 8347 O ARG A1049 -58.714 -11.060 27.905 1.00115.19 O -ATOM 8348 CB ARG A1049 -57.824 -8.729 29.021 1.00111.32 C -ATOM 8349 CG ARG A1049 -57.597 -7.522 29.916 1.00125.33 C -ATOM 8350 CD ARG A1049 -58.537 -6.382 29.548 1.00133.91 C -ATOM 8351 NE ARG A1049 -58.722 -5.447 30.653 1.00142.49 N -ATOM 8352 CZ ARG A1049 -58.227 -4.218 30.692 1.00139.64 C -ATOM 8353 NH1 ARG A1049 -57.524 -3.723 29.685 1.00132.82 N -ATOM 8354 NH2 ARG A1049 -58.447 -3.463 31.765 1.00130.13 N -ATOM 8355 N TRP A1050 -57.464 -12.446 29.141 1.00113.67 N -ATOM 8356 CA TRP A1050 -57.820 -13.614 28.342 1.00113.85 C -ATOM 8357 C TRP A1050 -59.268 -14.050 28.518 1.00129.84 C -ATOM 8358 O TRP A1050 -59.670 -15.045 27.904 1.00131.82 O -ATOM 8359 CB TRP A1050 -56.889 -14.784 28.667 1.00110.94 C -ATOM 8360 CG TRP A1050 -56.939 -15.233 30.092 1.00118.00 C -ATOM 8361 CD1 TRP A1050 -56.173 -14.772 31.122 1.00118.35 C -ATOM 8362 CD2 TRP A1050 -57.794 -16.241 30.647 1.00126.58 C -ATOM 8363 NE1 TRP A1050 -56.500 -15.426 32.286 1.00120.51 N -ATOM 8364 CE2 TRP A1050 -57.493 -16.333 32.021 1.00127.08 C -ATOM 8365 CE3 TRP A1050 -58.786 -17.072 30.117 1.00128.38 C -ATOM 8366 CZ2 TRP A1050 -58.148 -17.223 32.871 1.00129.24 C -ATOM 8367 CZ3 TRP A1050 -59.436 -17.955 30.964 1.00130.34 C -ATOM 8368 CH2 TRP A1050 -59.113 -18.023 32.325 1.00128.50 C -ATOM 8369 N LYS A1051 -60.058 -13.351 29.332 1.00136.63 N -ATOM 8370 CA LYS A1051 -61.484 -13.644 29.390 1.00130.87 C -ATOM 8371 C LYS A1051 -62.228 -12.958 28.250 1.00133.28 C -ATOM 8372 O LYS A1051 -62.988 -13.601 27.518 1.00138.00 O -ATOM 8373 CB LYS A1051 -62.055 -13.226 30.748 1.00140.13 C -ATOM 8374 CG LYS A1051 -61.732 -11.800 31.175 1.00139.94 C -ATOM 8375 CD LYS A1051 -62.584 -11.397 32.371 1.00157.86 C -ATOM 8376 CE LYS A1051 -62.437 -9.920 32.700 1.00156.97 C -ATOM 8377 NZ LYS A1051 -63.300 -9.529 33.853 1.00139.41 N -ATOM 8378 N GLN A1052 -62.003 -11.656 28.072 1.00160.99 N -ATOM 8379 CA GLN A1052 -62.667 -10.914 27.008 1.00165.84 C -ATOM 8380 C GLN A1052 -62.059 -11.216 25.642 1.00166.02 C -ATOM 8381 O GLN A1052 -62.779 -11.232 24.637 1.00174.95 O -ATOM 8382 CB GLN A1052 -62.601 -9.415 27.313 1.00167.85 C -ATOM 8383 CG GLN A1052 -63.314 -8.521 26.313 1.00186.20 C -ATOM 8384 CD GLN A1052 -62.359 -7.605 25.573 1.00186.79 C -ATOM 8385 OE1 GLN A1052 -61.301 -8.033 25.115 1.00175.20 O -ATOM 8386 NE2 GLN A1052 -62.725 -6.333 25.460 1.00200.63 N -ATOM 8387 N ARG A1053 -60.753 -11.468 25.587 1.00155.08 N -ATOM 8388 CA ARG A1053 -60.066 -11.772 24.333 1.00143.78 C -ATOM 8389 C ARG A1053 -60.304 -13.236 23.985 1.00143.06 C -ATOM 8390 O ARG A1053 -59.703 -14.136 24.576 1.00135.20 O -ATOM 8391 CB ARG A1053 -58.575 -11.469 24.443 1.00131.57 C -ATOM 8392 CG ARG A1053 -58.198 -10.008 24.217 1.00128.40 C -ATOM 8393 CD ARG A1053 -58.427 -9.162 25.457 1.00130.87 C -ATOM 8394 NE ARG A1053 -58.056 -7.765 25.257 1.00128.21 N -ATOM 8395 CZ ARG A1053 -56.863 -7.259 25.543 1.00119.68 C -ATOM 8396 NH1 ARG A1053 -55.894 -8.010 26.036 1.00116.29 N -ATOM 8397 NH2 ARG A1053 -56.638 -5.965 25.329 1.00115.77 N -ATOM 8398 N LYS A1054 -61.185 -13.479 23.013 1.00154.20 N -ATOM 8399 CA LYS A1054 -61.453 -14.848 22.588 1.00157.61 C -ATOM 8400 C LYS A1054 -60.299 -15.426 21.778 1.00150.37 C -ATOM 8401 O LYS A1054 -60.094 -16.646 21.780 1.00149.07 O -ATOM 8402 CB LYS A1054 -62.743 -14.901 21.769 1.00166.32 C -ATOM 8403 CG LYS A1054 -62.783 -13.899 20.623 1.00172.10 C -ATOM 8404 CD LYS A1054 -63.663 -14.383 19.479 1.00179.65 C -ATOM 8405 CE LYS A1054 -63.035 -15.572 18.768 1.00178.82 C -ATOM 8406 NZ LYS A1054 -63.824 -15.995 17.576 1.00195.50 N -ATOM 8407 N ASN A1055 -59.536 -14.573 21.090 1.00148.74 N -ATOM 8408 CA ASN A1055 -58.527 -15.067 20.158 1.00145.87 C -ATOM 8409 C ASN A1055 -57.344 -15.703 20.875 1.00135.77 C -ATOM 8410 O ASN A1055 -56.691 -16.592 20.315 1.00136.45 O -ATOM 8411 CB ASN A1055 -58.049 -13.933 19.251 1.00142.45 C -ATOM 8412 CG ASN A1055 -59.114 -13.483 18.273 1.00144.13 C -ATOM 8413 OD1 ASN A1055 -59.589 -12.350 18.333 1.00144.13 O -ATOM 8414 ND2 ASN A1055 -59.495 -14.372 17.363 1.00147.70 N -ATOM 8415 N VAL A1056 -57.048 -15.271 22.105 1.00141.70 N -ATOM 8416 CA VAL A1056 -55.933 -15.854 22.849 1.00132.46 C -ATOM 8417 C VAL A1056 -56.263 -17.218 23.428 1.00128.03 C -ATOM 8418 O VAL A1056 -55.382 -17.865 24.006 1.00115.66 O -ATOM 8419 CB VAL A1056 -55.479 -14.933 23.996 1.00117.57 C -ATOM 8420 CG1 VAL A1056 -55.177 -13.538 23.472 1.00119.17 C -ATOM 8421 CG2 VAL A1056 -56.535 -14.885 25.078 1.00124.83 C -ATOM 8422 N GLN A1057 -57.505 -17.675 23.288 1.00133.46 N -ATOM 8423 CA GLN A1057 -57.916 -18.943 23.874 1.00135.36 C -ATOM 8424 C GLN A1057 -57.827 -20.093 22.879 1.00136.38 C -ATOM 8425 O GLN A1057 -57.436 -21.205 23.251 1.00121.85 O -ATOM 8426 CB GLN A1057 -59.338 -18.818 24.428 1.00139.56 C -ATOM 8427 CG GLN A1057 -59.605 -17.479 25.115 1.00136.65 C -ATOM 8428 CD GLN A1057 -60.836 -17.498 26.006 1.00139.47 C -ATOM 8429 OE1 GLN A1057 -61.223 -18.543 26.527 1.00128.88 O -ATOM 8430 NE2 GLN A1057 -61.455 -16.335 26.187 1.00139.49 N -ATOM 8431 N ASN A1058 -58.170 -19.846 21.614 1.00161.72 N -ATOM 8432 CA ASN A1058 -58.079 -20.871 20.573 1.00164.12 C -ATOM 8433 C ASN A1058 -56.698 -20.809 19.916 1.00158.94 C -ATOM 8434 O ASN A1058 -56.521 -20.381 18.773 1.00164.79 O -ATOM 8435 CB ASN A1058 -59.206 -20.705 19.560 1.00170.84 C -ATOM 8436 CG ASN A1058 -59.274 -19.304 18.980 1.00173.09 C -ATOM 8437 OD1 ASN A1058 -58.795 -18.346 19.585 1.00171.43 O -ATOM 8438 ND2 ASN A1058 -59.873 -19.179 17.801 1.00178.17 N -ATOM 8439 N ILE A1059 -55.703 -21.254 20.677 1.00144.23 N -ATOM 8440 CA ILE A1059 -54.313 -21.285 20.237 1.00124.99 C -ATOM 8441 C ILE A1059 -53.895 -22.744 20.131 1.00117.02 C -ATOM 8442 O ILE A1059 -53.768 -23.442 21.144 1.00104.62 O -ATOM 8443 CB ILE A1059 -53.392 -20.511 21.188 1.00121.22 C -ATOM 8444 CG1 ILE A1059 -53.734 -19.024 21.153 1.00127.20 C -ATOM 8445 CG2 ILE A1059 -51.938 -20.729 20.810 1.00121.28 C -ATOM 8446 CD1 ILE A1059 -53.727 -18.445 19.765 1.00124.71 C -ATOM 8447 N ASN A1060 -53.671 -23.204 18.899 1.00124.61 N -ATOM 8448 CA ASN A1060 -53.289 -24.594 18.683 1.00120.49 C -ATOM 8449 C ASN A1060 -51.885 -24.882 19.199 1.00108.87 C -ATOM 8450 O ASN A1060 -51.613 -25.996 19.663 1.00103.88 O -ATOM 8451 CB ASN A1060 -53.375 -24.941 17.195 1.00119.46 C -ATOM 8452 CG ASN A1060 -54.654 -24.439 16.544 1.00116.58 C -ATOM 8453 OD1 ASN A1060 -54.730 -23.293 16.099 1.00116.54 O -ATOM 8454 ND2 ASN A1060 -55.660 -25.304 16.472 1.00107.30 N -ATOM 8455 N LEU A1061 -50.988 -23.900 19.132 1.00114.99 N -ATOM 8456 CA LEU A1061 -49.576 -24.138 19.396 1.00115.60 C -ATOM 8457 C LEU A1061 -48.953 -22.905 20.031 1.00110.26 C -ATOM 8458 O LEU A1061 -49.150 -21.784 19.548 1.00107.67 O -ATOM 8459 CB LEU A1061 -48.838 -24.499 18.102 1.00110.16 C -ATOM 8460 CG LEU A1061 -47.341 -24.776 18.208 1.00107.07 C -ATOM 8461 CD1 LEU A1061 -47.081 -25.808 19.282 1.00107.12 C -ATOM 8462 CD2 LEU A1061 -46.801 -25.250 16.868 1.00118.73 C -ATOM 8463 N PHE A1062 -48.203 -23.119 21.111 1.00111.42 N -ATOM 8464 CA PHE A1062 -47.457 -22.065 21.789 1.00105.60 C -ATOM 8465 C PHE A1062 -46.003 -22.512 21.861 1.00104.49 C -ATOM 8466 O PHE A1062 -45.673 -23.465 22.580 1.00106.62 O -ATOM 8467 CB PHE A1062 -48.025 -21.793 23.181 1.00102.02 C -ATOM 8468 CG PHE A1062 -47.574 -20.487 23.784 1.00 94.80 C -ATOM 8469 CD1 PHE A1062 -48.174 -19.294 23.413 1.00 95.25 C -ATOM 8470 CD2 PHE A1062 -46.569 -20.455 24.739 1.00 87.61 C -ATOM 8471 CE1 PHE A1062 -47.771 -18.094 23.972 1.00 93.24 C -ATOM 8472 CE2 PHE A1062 -46.163 -19.259 25.304 1.00 82.22 C -ATOM 8473 CZ PHE A1062 -46.764 -18.078 24.919 1.00 88.87 C -ATOM 8474 N VAL A1063 -45.143 -21.844 21.098 1.00112.09 N -ATOM 8475 CA VAL A1063 -43.711 -22.109 21.103 1.00107.69 C -ATOM 8476 C VAL A1063 -43.006 -20.919 21.737 1.00 96.85 C -ATOM 8477 O VAL A1063 -43.248 -19.767 21.357 1.00 95.92 O -ATOM 8478 CB VAL A1063 -43.173 -22.388 19.688 1.00104.68 C -ATOM 8479 CG1 VAL A1063 -43.707 -21.375 18.691 1.00102.56 C -ATOM 8480 CG2 VAL A1063 -41.654 -22.395 19.698 1.00 96.67 C -ATOM 8481 N VAL A1064 -42.152 -21.198 22.714 1.00 94.18 N -ATOM 8482 CA VAL A1064 -41.353 -20.173 23.374 1.00 98.30 C -ATOM 8483 C VAL A1064 -39.881 -20.505 23.152 1.00 89.99 C -ATOM 8484 O VAL A1064 -39.428 -21.614 23.466 1.00 85.10 O -ATOM 8485 CB VAL A1064 -41.696 -20.050 24.870 1.00 88.00 C -ATOM 8486 CG1 VAL A1064 -41.687 -21.412 25.553 1.00 86.27 C -ATOM 8487 CG2 VAL A1064 -40.749 -19.079 25.557 1.00 87.11 C -ATOM 8488 N ASP A1065 -39.146 -19.556 22.584 1.00 82.12 N -ATOM 8489 CA ASP A1065 -37.746 -19.757 22.252 1.00 96.60 C -ATOM 8490 C ASP A1065 -36.861 -19.021 23.250 1.00 95.78 C -ATOM 8491 O ASP A1065 -37.246 -17.986 23.799 1.00 93.48 O -ATOM 8492 CB ASP A1065 -37.451 -19.278 20.828 1.00106.65 C -ATOM 8493 CG ASP A1065 -36.021 -19.557 20.400 1.00107.94 C -ATOM 8494 OD1 ASP A1065 -35.595 -20.729 20.474 1.00107.85 O -ATOM 8495 OD2 ASP A1065 -35.325 -18.605 19.985 1.00112.93 O -ATOM 8496 N GLU A1066 -35.670 -19.574 23.479 1.00 95.80 N -ATOM 8497 CA GLU A1066 -34.708 -19.017 24.428 1.00 93.86 C -ATOM 8498 C GLU A1066 -35.352 -18.822 25.799 1.00 94.43 C -ATOM 8499 O GLU A1066 -35.237 -17.766 26.426 1.00 93.29 O -ATOM 8500 CB GLU A1066 -34.117 -17.705 23.905 1.00 91.86 C -ATOM 8501 CG GLU A1066 -33.374 -17.814 22.576 1.00 93.15 C -ATOM 8502 CD GLU A1066 -32.013 -18.485 22.703 1.00104.03 C -ATOM 8503 OE1 GLU A1066 -31.964 -19.707 22.964 1.00104.48 O -ATOM 8504 OE2 GLU A1066 -30.988 -17.785 22.542 1.00103.50 O -ATOM 8505 N VAL A1067 -36.055 -19.862 26.260 1.00 87.34 N -ATOM 8506 CA VAL A1067 -36.761 -19.779 27.534 1.00 85.26 C -ATOM 8507 C VAL A1067 -35.797 -19.614 28.698 1.00 88.70 C -ATOM 8508 O VAL A1067 -36.187 -19.105 29.754 1.00 95.44 O -ATOM 8509 CB VAL A1067 -37.655 -21.017 27.747 1.00 80.54 C -ATOM 8510 CG1 VAL A1067 -38.811 -20.688 28.678 1.00 86.00 C -ATOM 8511 CG2 VAL A1067 -38.159 -21.537 26.423 1.00 88.03 C -ATOM 8512 N HIS A1068 -34.532 -20.011 28.528 1.00 88.44 N -ATOM 8513 CA HIS A1068 -33.545 -19.867 29.591 1.00 82.46 C -ATOM 8514 C HIS A1068 -33.323 -18.417 30.004 1.00 85.18 C -ATOM 8515 O HIS A1068 -32.593 -18.175 30.971 1.00 96.70 O -ATOM 8516 CB HIS A1068 -32.215 -20.487 29.164 1.00 90.48 C -ATOM 8517 CG HIS A1068 -31.586 -19.814 27.983 1.00 96.03 C -ATOM 8518 ND1 HIS A1068 -31.604 -20.363 26.719 1.00 91.72 N -ATOM 8519 CD2 HIS A1068 -30.919 -18.640 27.876 1.00 91.79 C -ATOM 8520 CE1 HIS A1068 -30.979 -19.553 25.884 1.00 96.92 C -ATOM 8521 NE2 HIS A1068 -30.553 -18.501 26.560 1.00 88.33 N -ATOM 8522 N LEU A1069 -33.919 -17.451 29.301 1.00 79.87 N -ATOM 8523 CA LEU A1069 -33.914 -16.065 29.748 1.00 85.82 C -ATOM 8524 C LEU A1069 -34.962 -15.784 30.827 1.00 92.89 C -ATOM 8525 O LEU A1069 -35.270 -14.614 31.082 1.00 97.27 O -ATOM 8526 CB LEU A1069 -34.114 -15.114 28.563 1.00 88.43 C -ATOM 8527 CG LEU A1069 -32.866 -14.773 27.739 1.00 91.41 C -ATOM 8528 CD1 LEU A1069 -32.596 -15.835 26.686 1.00 87.66 C -ATOM 8529 CD2 LEU A1069 -32.983 -13.392 27.104 1.00 88.11 C -ATOM 8530 N ILE A1070 -35.525 -16.822 31.454 1.00 87.26 N -ATOM 8531 CA ILE A1070 -36.319 -16.606 32.659 1.00 82.55 C -ATOM 8532 C ILE A1070 -35.447 -16.039 33.766 1.00 94.70 C -ATOM 8533 O ILE A1070 -35.906 -15.229 34.581 1.00 98.28 O -ATOM 8534 CB ILE A1070 -36.997 -17.916 33.103 1.00 82.26 C -ATOM 8535 CG1 ILE A1070 -36.047 -19.099 32.884 1.00 79.74 C -ATOM 8536 CG2 ILE A1070 -38.339 -18.103 32.402 1.00 81.99 C -ATOM 8537 CD1 ILE A1070 -36.693 -20.456 33.081 1.00 85.06 C -ATOM 8538 N GLY A1071 -34.175 -16.448 33.811 1.00 90.35 N -ATOM 8539 CA GLY A1071 -33.278 -16.016 34.868 1.00 95.98 C -ATOM 8540 C GLY A1071 -32.746 -14.610 34.716 1.00 97.83 C -ATOM 8541 O GLY A1071 -32.309 -14.017 35.707 1.00 96.42 O -ATOM 8542 N GLY A1072 -32.771 -14.064 33.502 1.00106.47 N -ATOM 8543 CA GLY A1072 -32.281 -12.722 33.281 1.00124.23 C -ATOM 8544 C GLY A1072 -33.339 -11.669 33.532 1.00130.66 C -ATOM 8545 O GLY A1072 -34.501 -11.971 33.793 1.00126.54 O -ATOM 8546 N GLU A1073 -32.907 -10.412 33.459 1.00149.58 N -ATOM 8547 CA GLU A1073 -33.840 -9.300 33.554 1.00157.02 C -ATOM 8548 C GLU A1073 -34.904 -9.425 32.470 1.00159.22 C -ATOM 8549 O GLU A1073 -34.663 -9.980 31.394 1.00165.25 O -ATOM 8550 CB GLU A1073 -33.098 -7.966 33.431 1.00154.97 C -ATOM 8551 CG GLU A1073 -32.385 -7.736 32.096 1.00162.29 C -ATOM 8552 CD GLU A1073 -31.019 -8.406 32.012 1.00165.88 C -ATOM 8553 OE1 GLU A1073 -30.866 -9.539 32.516 1.00165.15 O -ATOM 8554 OE2 GLU A1073 -30.092 -7.795 31.438 1.00157.84 O -ATOM 8555 N ASN A1074 -36.101 -8.920 32.772 1.00127.53 N -ATOM 8556 CA ASN A1074 -37.275 -9.103 31.918 1.00123.66 C -ATOM 8557 C ASN A1074 -37.615 -10.583 31.756 1.00114.19 C -ATOM 8558 O ASN A1074 -38.162 -11.001 30.732 1.00115.31 O -ATOM 8559 CB ASN A1074 -37.085 -8.444 30.546 1.00127.10 C -ATOM 8560 CG ASN A1074 -36.570 -7.023 30.649 1.00134.40 C -ATOM 8561 OD1 ASN A1074 -37.034 -6.241 31.478 1.00132.64 O -ATOM 8562 ND2 ASN A1074 -35.597 -6.682 29.807 1.00137.64 N -ATOM 8563 N GLY A1075 -37.283 -11.383 32.768 1.00115.88 N -ATOM 8564 CA GLY A1075 -37.535 -12.807 32.765 1.00103.03 C -ATOM 8565 C GLY A1075 -38.838 -13.207 33.434 1.00 96.40 C -ATOM 8566 O GLY A1075 -39.547 -14.102 32.957 1.00 92.36 O -ATOM 8567 N PRO A1076 -39.165 -12.583 34.574 1.00 95.52 N -ATOM 8568 CA PRO A1076 -40.479 -12.832 35.188 1.00 95.18 C -ATOM 8569 C PRO A1076 -41.663 -12.614 34.256 1.00 90.25 C -ATOM 8570 O PRO A1076 -42.678 -13.303 34.407 1.00 91.30 O -ATOM 8571 CB PRO A1076 -40.493 -11.850 36.365 1.00 86.24 C -ATOM 8572 CG PRO A1076 -39.075 -11.797 36.787 1.00 82.54 C -ATOM 8573 CD PRO A1076 -38.252 -11.920 35.528 1.00 92.57 C -ATOM 8574 N VAL A1077 -41.578 -11.686 33.299 1.00 91.10 N -ATOM 8575 CA VAL A1077 -42.673 -11.521 32.342 1.00 87.28 C -ATOM 8576 C VAL A1077 -42.838 -12.788 31.510 1.00 80.72 C -ATOM 8577 O VAL A1077 -43.955 -13.281 31.305 1.00 86.34 O -ATOM 8578 CB VAL A1077 -42.438 -10.286 31.454 1.00 85.44 C -ATOM 8579 CG1 VAL A1077 -43.595 -10.103 30.491 1.00 87.78 C -ATOM 8580 CG2 VAL A1077 -42.262 -9.043 32.312 1.00 94.34 C -ATOM 8581 N LEU A1078 -41.721 -13.333 31.022 1.00 80.56 N -ATOM 8582 CA LEU A1078 -41.765 -14.604 30.307 1.00 87.65 C -ATOM 8583 C LEU A1078 -42.344 -15.704 31.188 1.00 89.13 C -ATOM 8584 O LEU A1078 -43.173 -16.508 30.737 1.00 93.03 O -ATOM 8585 CB LEU A1078 -40.359 -14.978 29.832 1.00 85.65 C -ATOM 8586 CG LEU A1078 -40.209 -16.101 28.803 1.00 86.56 C -ATOM 8587 CD1 LEU A1078 -40.698 -15.647 27.433 1.00 90.36 C -ATOM 8588 CD2 LEU A1078 -38.767 -16.577 28.730 1.00 79.44 C -ATOM 8589 N GLU A1079 -41.930 -15.740 32.456 1.00 83.90 N -ATOM 8590 CA GLU A1079 -42.402 -16.774 33.370 1.00 79.58 C -ATOM 8591 C GLU A1079 -43.912 -16.697 33.555 1.00 84.24 C -ATOM 8592 O GLU A1079 -44.615 -17.714 33.472 1.00 86.62 O -ATOM 8593 CB GLU A1079 -41.681 -16.634 34.709 1.00 86.21 C -ATOM 8594 CG GLU A1079 -41.927 -17.753 35.694 1.00 85.28 C -ATOM 8595 CD GLU A1079 -41.008 -17.651 36.892 1.00 86.21 C -ATOM 8596 OE1 GLU A1079 -40.028 -16.876 36.815 1.00 79.57 O -ATOM 8597 OE2 GLU A1079 -41.265 -18.334 37.906 1.00 93.13 O -ATOM 8598 N VAL A1080 -44.433 -15.489 33.786 1.00 87.24 N -ATOM 8599 CA VAL A1080 -45.859 -15.343 34.058 1.00 83.11 C -ATOM 8600 C VAL A1080 -46.682 -15.602 32.801 1.00 88.09 C -ATOM 8601 O VAL A1080 -47.772 -16.175 32.881 1.00 91.06 O -ATOM 8602 CB VAL A1080 -46.175 -13.963 34.672 1.00 77.12 C -ATOM 8603 CG1 VAL A1080 -45.385 -13.752 35.943 1.00 75.14 C -ATOM 8604 CG2 VAL A1080 -45.914 -12.845 33.687 1.00 81.70 C -ATOM 8605 N ILE A1081 -46.180 -15.219 31.620 1.00 90.70 N -ATOM 8606 CA ILE A1081 -46.970 -15.470 30.415 1.00 82.62 C -ATOM 8607 C ILE A1081 -46.981 -16.959 30.082 1.00 81.50 C -ATOM 8608 O ILE A1081 -48.006 -17.500 29.644 1.00 87.01 O -ATOM 8609 CB ILE A1081 -46.482 -14.612 29.228 1.00 81.34 C -ATOM 8610 CG1 ILE A1081 -45.041 -14.942 28.838 1.00 90.73 C -ATOM 8611 CG2 ILE A1081 -46.639 -13.133 29.542 1.00 83.26 C -ATOM 8612 CD1 ILE A1081 -44.921 -15.823 27.611 1.00 91.38 C -ATOM 8613 N CYS A1082 -45.867 -17.659 30.318 1.00 74.71 N -ATOM 8614 CA CYS A1082 -45.874 -19.103 30.097 1.00 80.05 C -ATOM 8615 C CYS A1082 -46.807 -19.806 31.079 1.00 90.90 C -ATOM 8616 O CYS A1082 -47.583 -20.693 30.689 1.00 97.29 O -ATOM 8617 CB CYS A1082 -44.454 -19.661 30.196 1.00 83.42 C -ATOM 8618 SG CYS A1082 -43.345 -19.139 28.846 1.00 90.61 S -ATOM 8619 N SER A1083 -46.764 -19.409 32.355 1.00 92.96 N -ATOM 8620 CA SER A1083 -47.653 -20.015 33.339 1.00 86.11 C -ATOM 8621 C SER A1083 -49.115 -19.708 33.028 1.00 89.04 C -ATOM 8622 O SER A1083 -49.992 -20.556 33.230 1.00 95.95 O -ATOM 8623 CB SER A1083 -47.278 -19.533 34.739 1.00 88.85 C -ATOM 8624 OG SER A1083 -45.901 -19.769 34.990 1.00 82.93 O -ATOM 8625 N ARG A1084 -49.395 -18.503 32.520 1.00 91.73 N -ATOM 8626 CA ARG A1084 -50.760 -18.152 32.145 1.00 94.52 C -ATOM 8627 C ARG A1084 -51.238 -18.989 30.969 1.00 90.18 C -ATOM 8628 O ARG A1084 -52.393 -19.427 30.941 1.00 97.30 O -ATOM 8629 CB ARG A1084 -50.849 -16.665 31.804 1.00 88.05 C -ATOM 8630 CG ARG A1084 -52.249 -16.196 31.456 1.00 87.84 C -ATOM 8631 CD ARG A1084 -52.218 -14.881 30.707 1.00 87.87 C -ATOM 8632 NE ARG A1084 -51.178 -13.990 31.207 1.00 86.03 N -ATOM 8633 CZ ARG A1084 -51.303 -13.214 32.274 1.00 97.95 C -ATOM 8634 NH1 ARG A1084 -52.412 -13.202 32.996 1.00105.52 N -ATOM 8635 NH2 ARG A1084 -50.287 -12.432 32.630 1.00103.82 N -ATOM 8636 N MET A1085 -50.369 -19.212 29.982 1.00 97.21 N -ATOM 8637 CA MET A1085 -50.733 -20.096 28.882 1.00100.92 C -ATOM 8638 C MET A1085 -51.026 -21.504 29.386 1.00100.02 C -ATOM 8639 O MET A1085 -51.971 -22.152 28.922 1.00107.32 O -ATOM 8640 CB MET A1085 -49.624 -20.115 27.830 1.00 89.90 C -ATOM 8641 CG MET A1085 -49.550 -18.853 26.984 1.00 94.44 C -ATOM 8642 SD MET A1085 -51.042 -18.562 26.008 1.00121.97 S -ATOM 8643 CE MET A1085 -51.766 -17.176 26.886 1.00112.38 C -ATOM 8644 N ARG A1086 -50.236 -21.989 30.349 1.00 94.19 N -ATOM 8645 CA ARG A1086 -50.485 -23.326 30.887 1.00100.87 C -ATOM 8646 C ARG A1086 -51.816 -23.388 31.641 1.00113.84 C -ATOM 8647 O ARG A1086 -52.576 -24.358 31.502 1.00111.96 O -ATOM 8648 CB ARG A1086 -49.320 -23.750 31.784 1.00 93.49 C -ATOM 8649 CG ARG A1086 -49.410 -25.183 32.272 1.00100.73 C -ATOM 8650 CD ARG A1086 -48.140 -25.967 31.979 1.00 87.79 C -ATOM 8651 NE ARG A1086 -48.265 -27.346 32.434 1.00 91.42 N -ATOM 8652 CZ ARG A1086 -48.752 -28.340 31.701 1.00 87.89 C -ATOM 8653 NH1 ARG A1086 -49.117 -28.157 30.442 1.00 96.10 N -ATOM 8654 NH2 ARG A1086 -48.879 -29.547 32.247 1.00 81.33 N -ATOM 8655 N TYR A1087 -52.125 -22.355 32.429 1.00110.85 N -ATOM 8656 CA TYR A1087 -53.401 -22.319 33.140 1.00109.72 C -ATOM 8657 C TYR A1087 -54.578 -22.235 32.170 1.00120.12 C -ATOM 8658 O TYR A1087 -55.627 -22.851 32.398 1.00136.66 O -ATOM 8659 CB TYR A1087 -53.414 -21.146 34.122 1.00109.14 C -ATOM 8660 CG TYR A1087 -54.705 -20.995 34.896 1.00120.25 C -ATOM 8661 CD1 TYR A1087 -55.287 -22.082 35.537 1.00120.92 C -ATOM 8662 CD2 TYR A1087 -55.336 -19.761 34.999 1.00127.57 C -ATOM 8663 CE1 TYR A1087 -56.468 -21.947 36.249 1.00130.16 C -ATOM 8664 CE2 TYR A1087 -56.517 -19.616 35.710 1.00129.97 C -ATOM 8665 CZ TYR A1087 -57.079 -20.712 36.334 1.00133.48 C -ATOM 8666 OH TYR A1087 -58.252 -20.573 37.043 1.00127.54 O -ATOM 8667 N ILE A1088 -54.423 -21.480 31.080 1.00114.42 N -ATOM 8668 CA ILE A1088 -55.472 -21.413 30.067 1.00113.62 C -ATOM 8669 C ILE A1088 -55.654 -22.768 29.397 1.00121.53 C -ATOM 8670 O ILE A1088 -56.782 -23.201 29.139 1.00136.23 O -ATOM 8671 CB ILE A1088 -55.155 -20.311 29.040 1.00110.03 C -ATOM 8672 CG1 ILE A1088 -55.376 -18.929 29.652 1.00110.68 C -ATOM 8673 CG2 ILE A1088 -56.001 -20.477 27.788 1.00107.86 C -ATOM 8674 CD1 ILE A1088 -55.038 -17.804 28.707 1.00116.28 C -ATOM 8675 N SER A1089 -54.550 -23.454 29.094 1.00115.66 N -ATOM 8676 CA SER A1089 -54.649 -24.811 28.566 1.00119.01 C -ATOM 8677 C SER A1089 -55.404 -25.720 29.528 1.00125.47 C -ATOM 8678 O SER A1089 -56.148 -26.611 29.101 1.00129.48 O -ATOM 8679 CB SER A1089 -53.252 -25.366 28.282 1.00117.30 C -ATOM 8680 OG SER A1089 -53.297 -26.750 27.980 1.00120.83 O -ATOM 8681 N SER A1090 -55.225 -25.507 30.834 1.00129.62 N -ATOM 8682 CA SER A1090 -55.975 -26.290 31.815 1.00135.03 C -ATOM 8683 C SER A1090 -57.464 -25.963 31.778 1.00147.38 C -ATOM 8684 O SER A1090 -58.306 -26.867 31.838 1.00144.69 O -ATOM 8685 CB SER A1090 -55.423 -26.053 33.219 1.00131.50 C -ATOM 8686 OG SER A1090 -56.320 -26.552 34.199 1.00123.62 O -ATOM 8687 N GLN A1091 -57.805 -24.676 31.687 1.00158.05 N -ATOM 8688 CA GLN A1091 -59.203 -24.263 31.799 1.00162.59 C -ATOM 8689 C GLN A1091 -60.008 -24.556 30.533 1.00169.45 C -ATOM 8690 O GLN A1091 -61.163 -24.986 30.625 1.00173.44 O -ATOM 8691 CB GLN A1091 -59.286 -22.773 32.141 1.00165.95 C -ATOM 8692 CG GLN A1091 -60.512 -22.391 32.965 1.00177.80 C -ATOM 8693 CD GLN A1091 -61.446 -21.435 32.243 1.00181.59 C -ATOM 8694 OE1 GLN A1091 -61.251 -21.121 31.069 1.00188.98 O -ATOM 8695 NE2 GLN A1091 -62.471 -20.967 32.948 1.00175.20 N -ATOM 8696 N ILE A1092 -59.432 -24.319 29.349 1.00159.19 N -ATOM 8697 CA ILE A1092 -60.199 -24.430 28.108 1.00163.79 C -ATOM 8698 C ILE A1092 -60.564 -25.883 27.806 1.00169.13 C -ATOM 8699 O ILE A1092 -61.449 -26.143 26.985 1.00175.50 O -ATOM 8700 CB ILE A1092 -59.418 -23.787 26.934 1.00153.42 C -ATOM 8701 CG1 ILE A1092 -59.132 -22.315 27.230 1.00143.22 C -ATOM 8702 CG2 ILE A1092 -60.211 -23.823 25.645 1.00167.18 C -ATOM 8703 CD1 ILE A1092 -60.381 -21.478 27.357 1.00142.29 C -ATOM 8704 N GLU A1093 -59.913 -26.839 28.471 1.00170.12 N -ATOM 8705 CA GLU A1093 -59.995 -28.291 28.272 1.00170.66 C -ATOM 8706 C GLU A1093 -59.534 -28.721 26.890 1.00169.54 C -ATOM 8707 O GLU A1093 -59.684 -29.896 26.540 1.00169.34 O -ATOM 8708 CB GLU A1093 -61.401 -28.862 28.482 1.00178.77 C -ATOM 8709 CG GLU A1093 -62.110 -28.336 29.708 1.00174.45 C -ATOM 8710 CD GLU A1093 -61.700 -29.041 30.975 1.00171.76 C -ATOM 8711 OE1 GLU A1093 -60.490 -29.259 31.192 1.00165.69 O -ATOM 8712 OE2 GLU A1093 -62.605 -29.381 31.759 1.00174.04 O -ATOM 8713 N ARG A1094 -59.013 -27.804 26.076 1.00178.80 N -ATOM 8714 CA ARG A1094 -58.404 -28.120 24.786 1.00175.56 C -ATOM 8715 C ARG A1094 -56.899 -27.956 24.940 1.00158.11 C -ATOM 8716 O ARG A1094 -56.393 -26.823 24.887 1.00147.05 O -ATOM 8717 CB ARG A1094 -58.934 -27.196 23.685 1.00169.92 C -ATOM 8718 CG ARG A1094 -60.428 -26.942 23.754 1.00173.80 C -ATOM 8719 CD ARG A1094 -61.205 -28.229 23.596 1.00186.53 C -ATOM 8720 NE ARG A1094 -62.402 -28.251 24.426 1.00189.50 N -ATOM 8721 CZ ARG A1094 -63.382 -29.135 24.298 1.00198.34 C -ATOM 8722 NH1 ARG A1094 -63.353 -30.066 23.358 1.00195.85 N -ATOM 8723 NH2 ARG A1094 -64.418 -29.081 25.129 1.00198.60 N -ATOM 8724 N PRO A1095 -56.144 -29.041 25.131 1.00138.89 N -ATOM 8725 CA PRO A1095 -54.727 -28.914 25.503 1.00124.63 C -ATOM 8726 C PRO A1095 -53.888 -28.136 24.501 1.00131.21 C -ATOM 8727 O PRO A1095 -53.598 -28.625 23.403 1.00129.87 O -ATOM 8728 CB PRO A1095 -54.260 -30.373 25.599 1.00123.77 C -ATOM 8729 CG PRO A1095 -55.506 -31.160 25.834 1.00130.38 C -ATOM 8730 CD PRO A1095 -56.580 -30.446 25.079 1.00138.79 C -ATOM 8731 N ILE A1096 -53.490 -26.923 24.879 1.00126.46 N -ATOM 8732 CA ILE A1096 -52.604 -26.109 24.052 1.00118.35 C -ATOM 8733 C ILE A1096 -51.237 -26.786 24.018 1.00114.76 C -ATOM 8734 O ILE A1096 -50.562 -26.890 25.046 1.00115.14 O -ATOM 8735 CB ILE A1096 -52.504 -24.671 24.577 1.00110.02 C -ATOM 8736 CG1 ILE A1096 -53.855 -23.959 24.444 1.00108.62 C -ATOM 8737 CG2 ILE A1096 -51.412 -23.903 23.843 1.00103.51 C -ATOM 8738 CD1 ILE A1096 -53.830 -22.500 24.845 1.00 95.11 C -ATOM 8739 N ARG A1097 -50.839 -27.268 22.842 1.00120.41 N -ATOM 8740 CA ARG A1097 -49.510 -27.839 22.681 1.00114.77 C -ATOM 8741 C ARG A1097 -48.456 -26.787 22.991 1.00113.08 C -ATOM 8742 O ARG A1097 -48.536 -25.652 22.510 1.00111.09 O -ATOM 8743 CB ARG A1097 -49.325 -28.371 21.260 1.00115.60 C -ATOM 8744 CG ARG A1097 -47.910 -28.842 20.956 1.00117.93 C -ATOM 8745 CD ARG A1097 -47.901 -30.289 20.500 1.00126.92 C -ATOM 8746 NE ARG A1097 -46.567 -30.752 20.134 1.00120.58 N -ATOM 8747 CZ ARG A1097 -46.086 -30.752 18.898 1.00117.55 C -ATOM 8748 NH1 ARG A1097 -46.801 -30.303 17.878 1.00116.45 N -ATOM 8749 NH2 ARG A1097 -44.860 -31.217 18.678 1.00111.26 N -ATOM 8750 N ILE A1098 -47.484 -27.156 23.822 1.00117.56 N -ATOM 8751 CA ILE A1098 -46.416 -26.252 24.225 1.00114.43 C -ATOM 8752 C ILE A1098 -45.087 -26.842 23.767 1.00106.79 C -ATOM 8753 O ILE A1098 -44.850 -28.053 23.892 1.00102.31 O -ATOM 8754 CB ILE A1098 -46.435 -25.977 25.745 1.00110.91 C -ATOM 8755 CG1 ILE A1098 -45.855 -24.596 26.046 1.00101.18 C -ATOM 8756 CG2 ILE A1098 -45.669 -27.016 26.534 1.00110.94 C -ATOM 8757 CD1 ILE A1098 -46.899 -23.524 26.145 1.00 95.87 C -ATOM 8758 N VAL A1099 -44.245 -25.991 23.187 1.00105.07 N -ATOM 8759 CA VAL A1099 -42.909 -26.389 22.756 1.00103.16 C -ATOM 8760 C VAL A1099 -41.940 -25.270 23.112 1.00 93.75 C -ATOM 8761 O VAL A1099 -42.140 -24.111 22.729 1.00 91.43 O -ATOM 8762 CB VAL A1099 -42.852 -26.730 21.251 1.00102.64 C -ATOM 8763 CG1 VAL A1099 -43.697 -25.773 20.440 1.00 95.39 C -ATOM 8764 CG2 VAL A1099 -41.416 -26.730 20.754 1.00105.08 C -ATOM 8765 N ALA A1100 -40.898 -25.618 23.857 1.00 90.33 N -ATOM 8766 CA ALA A1100 -39.940 -24.660 24.382 1.00 84.60 C -ATOM 8767 C ALA A1100 -38.544 -25.026 23.903 1.00 86.71 C -ATOM 8768 O ALA A1100 -38.110 -26.171 24.066 1.00 85.82 O -ATOM 8769 CB ALA A1100 -39.990 -24.629 25.911 1.00 89.73 C -ATOM 8770 N LEU A1101 -37.848 -24.056 23.320 1.00 83.58 N -ATOM 8771 CA LEU A1101 -36.463 -24.220 22.906 1.00 89.94 C -ATOM 8772 C LEU A1101 -35.570 -23.395 23.824 1.00 88.11 C -ATOM 8773 O LEU A1101 -35.885 -22.241 24.131 1.00 92.79 O -ATOM 8774 CB LEU A1101 -36.258 -23.784 21.450 1.00 96.93 C -ATOM 8775 CG LEU A1101 -37.451 -23.768 20.487 1.00 91.72 C -ATOM 8776 CD1 LEU A1101 -37.032 -23.198 19.139 1.00101.81 C -ATOM 8777 CD2 LEU A1101 -38.063 -25.148 20.308 1.00 90.52 C -ATOM 8778 N SER A1102 -34.459 -23.982 24.268 1.00 82.26 N -ATOM 8779 CA SER A1102 -33.557 -23.270 25.165 1.00 93.82 C -ATOM 8780 C SER A1102 -32.140 -23.800 25.017 1.00 95.69 C -ATOM 8781 O SER A1102 -31.872 -24.732 24.253 1.00 90.81 O -ATOM 8782 CB SER A1102 -34.006 -23.388 26.621 1.00 93.21 C -ATOM 8783 OG SER A1102 -35.167 -22.620 26.856 1.00 94.45 O -ATOM 8784 N SER A1103 -31.232 -23.191 25.777 1.00 98.24 N -ATOM 8785 CA SER A1103 -29.851 -23.632 25.842 1.00100.52 C -ATOM 8786 C SER A1103 -29.750 -24.932 26.634 1.00106.71 C -ATOM 8787 O SER A1103 -30.736 -25.463 27.153 1.00105.17 O -ATOM 8788 CB SER A1103 -28.976 -22.554 26.476 1.00 85.28 C -ATOM 8789 OG SER A1103 -28.783 -21.471 25.589 1.00 92.54 O -ATOM 8790 N SER A1104 -28.531 -25.450 26.719 1.00118.23 N -ATOM 8791 CA SER A1104 -28.265 -26.626 27.535 1.00115.41 C -ATOM 8792 C SER A1104 -28.414 -26.251 29.002 1.00123.69 C -ATOM 8793 O SER A1104 -27.549 -25.578 29.571 1.00129.91 O -ATOM 8794 CB SER A1104 -26.868 -27.159 27.244 1.00119.38 C -ATOM 8795 OG SER A1104 -26.795 -27.726 25.948 1.00116.70 O -ATOM 8796 N LEU A1105 -29.514 -26.670 29.611 1.00106.29 N -ATOM 8797 CA LEU A1105 -29.792 -26.367 31.005 1.00104.29 C -ATOM 8798 C LEU A1105 -29.442 -27.560 31.884 1.00103.79 C -ATOM 8799 O LEU A1105 -29.565 -28.717 31.473 1.00104.19 O -ATOM 8800 CB LEU A1105 -31.264 -25.989 31.198 1.00104.94 C -ATOM 8801 CG LEU A1105 -31.652 -24.510 31.104 1.00 98.16 C -ATOM 8802 CD1 LEU A1105 -31.079 -23.855 29.861 1.00100.98 C -ATOM 8803 CD2 LEU A1105 -33.164 -24.367 31.126 1.00 96.69 C -ATOM 8804 N SER A1106 -28.982 -27.265 33.100 1.00107.53 N -ATOM 8805 CA SER A1106 -28.791 -28.320 34.086 1.00105.52 C -ATOM 8806 C SER A1106 -30.125 -28.733 34.694 1.00111.93 C -ATOM 8807 O SER A1106 -30.465 -29.920 34.719 1.00112.06 O -ATOM 8808 CB SER A1106 -27.816 -27.859 35.171 1.00109.46 C -ATOM 8809 OG SER A1106 -28.273 -26.679 35.807 1.00108.55 O -ATOM 8810 N ASN A1107 -30.901 -27.760 35.168 1.00112.50 N -ATOM 8811 CA ASN A1107 -32.242 -28.021 35.690 1.00109.15 C -ATOM 8812 C ASN A1107 -33.282 -27.888 34.576 1.00109.99 C -ATOM 8813 O ASN A1107 -34.217 -27.091 34.636 1.00111.42 O -ATOM 8814 CB ASN A1107 -32.549 -27.089 36.858 1.00103.32 C -ATOM 8815 CG ASN A1107 -32.241 -25.635 36.547 1.00103.60 C -ATOM 8816 OD1 ASN A1107 -31.193 -25.314 35.982 1.00101.42 O -ATOM 8817 ND2 ASN A1107 -33.156 -24.746 36.918 1.00 99.48 N -ATOM 8818 N ALA A1108 -33.090 -28.698 33.531 1.00102.71 N -ATOM 8819 CA ALA A1108 -34.055 -28.740 32.439 1.00100.52 C -ATOM 8820 C ALA A1108 -35.306 -29.522 32.818 1.00107.80 C -ATOM 8821 O ALA A1108 -36.385 -29.256 32.278 1.00111.93 O -ATOM 8822 CB ALA A1108 -33.416 -29.345 31.189 1.00 96.06 C -ATOM 8823 N LYS A1109 -35.184 -30.484 33.736 1.00111.34 N -ATOM 8824 CA LYS A1109 -36.357 -31.222 34.191 1.00104.23 C -ATOM 8825 C LYS A1109 -37.360 -30.299 34.869 1.00105.65 C -ATOM 8826 O LYS A1109 -38.575 -30.478 34.724 1.00110.30 O -ATOM 8827 CB LYS A1109 -35.930 -32.344 35.138 1.00111.20 C -ATOM 8828 CG LYS A1109 -37.014 -32.783 36.107 1.00127.46 C -ATOM 8829 CD LYS A1109 -36.422 -33.408 37.356 1.00131.23 C -ATOM 8830 CE LYS A1109 -37.377 -33.265 38.528 1.00128.10 C -ATOM 8831 NZ LYS A1109 -37.591 -31.831 38.877 1.00117.33 N -ATOM 8832 N ASP A1110 -36.870 -29.303 35.611 1.00106.51 N -ATOM 8833 CA ASP A1110 -37.761 -28.396 36.328 1.00102.91 C -ATOM 8834 C ASP A1110 -38.616 -27.585 35.360 1.00108.86 C -ATOM 8835 O ASP A1110 -39.833 -27.461 35.541 1.00114.15 O -ATOM 8836 CB ASP A1110 -36.946 -27.473 37.232 1.00 99.68 C -ATOM 8837 CG ASP A1110 -35.963 -28.231 38.105 1.00112.80 C -ATOM 8838 OD1 ASP A1110 -35.114 -28.962 37.550 1.00111.97 O -ATOM 8839 OD2 ASP A1110 -36.036 -28.091 39.344 1.00110.39 O -ATOM 8840 N VAL A1111 -37.995 -27.032 34.315 1.00106.86 N -ATOM 8841 CA VAL A1111 -38.752 -26.274 33.327 1.00100.00 C -ATOM 8842 C VAL A1111 -39.574 -27.199 32.435 1.00 99.33 C -ATOM 8843 O VAL A1111 -40.585 -26.771 31.866 1.00 98.06 O -ATOM 8844 CB VAL A1111 -37.799 -25.378 32.508 1.00 93.16 C -ATOM 8845 CG1 VAL A1111 -36.849 -26.217 31.677 1.00 99.63 C -ATOM 8846 CG2 VAL A1111 -38.581 -24.415 31.627 1.00 97.17 C -ATOM 8847 N ALA A1112 -39.177 -28.468 32.313 1.00100.19 N -ATOM 8848 CA ALA A1112 -39.980 -29.422 31.555 1.00106.29 C -ATOM 8849 C ALA A1112 -41.281 -29.736 32.281 1.00109.07 C -ATOM 8850 O ALA A1112 -42.359 -29.737 31.675 1.00107.37 O -ATOM 8851 CB ALA A1112 -39.178 -30.698 31.307 1.00109.82 C -ATOM 8852 N HIS A1113 -41.193 -30.017 33.583 1.00109.92 N -ATOM 8853 CA HIS A1113 -42.390 -30.209 34.395 1.00109.38 C -ATOM 8854 C HIS A1113 -43.175 -28.912 34.539 1.00105.15 C -ATOM 8855 O HIS A1113 -44.391 -28.946 34.759 1.00109.20 O -ATOM 8856 CB HIS A1113 -42.006 -30.758 35.772 1.00115.15 C -ATOM 8857 CG HIS A1113 -43.178 -31.140 36.625 1.00124.91 C -ATOM 8858 ND1 HIS A1113 -44.475 -31.136 36.158 1.00127.30 N -ATOM 8859 CD2 HIS A1113 -43.245 -31.542 37.916 1.00129.44 C -ATOM 8860 CE1 HIS A1113 -45.291 -31.516 37.126 1.00129.22 C -ATOM 8861 NE2 HIS A1113 -44.569 -31.769 38.203 1.00129.17 N -ATOM 8862 N TRP A1114 -42.498 -27.766 34.425 1.00 93.79 N -ATOM 8863 CA TRP A1114 -43.190 -26.482 34.464 1.00 90.72 C -ATOM 8864 C TRP A1114 -44.199 -26.362 33.329 1.00103.18 C -ATOM 8865 O TRP A1114 -45.293 -25.816 33.517 1.00110.30 O -ATOM 8866 CB TRP A1114 -42.173 -25.345 34.394 1.00 90.60 C -ATOM 8867 CG TRP A1114 -42.777 -23.973 34.423 1.00 89.33 C -ATOM 8868 CD1 TRP A1114 -43.870 -23.571 35.133 1.00 89.53 C -ATOM 8869 CD2 TRP A1114 -42.320 -22.819 33.703 1.00 94.23 C -ATOM 8870 NE1 TRP A1114 -44.119 -22.238 34.906 1.00 89.42 N -ATOM 8871 CE2 TRP A1114 -43.183 -21.753 34.030 1.00 90.98 C -ATOM 8872 CE3 TRP A1114 -41.264 -22.583 32.815 1.00 89.35 C -ATOM 8873 CZ2 TRP A1114 -43.023 -20.473 33.500 1.00 88.15 C -ATOM 8874 CZ3 TRP A1114 -41.106 -21.312 32.291 1.00 85.56 C -ATOM 8875 CH2 TRP A1114 -41.981 -20.273 32.636 1.00 85.53 C -ATOM 8876 N LEU A1115 -43.855 -26.873 32.145 1.00108.59 N -ATOM 8877 CA LEU A1115 -44.685 -26.737 30.954 1.00 97.08 C -ATOM 8878 C LEU A1115 -45.407 -28.027 30.582 1.00 99.07 C -ATOM 8879 O LEU A1115 -46.051 -28.085 29.529 1.00100.20 O -ATOM 8880 CB LEU A1115 -43.833 -26.256 29.779 1.00 92.95 C -ATOM 8881 CG LEU A1115 -43.061 -24.960 30.035 1.00 94.83 C -ATOM 8882 CD1 LEU A1115 -42.089 -24.682 28.899 1.00 97.96 C -ATOM 8883 CD2 LEU A1115 -44.012 -23.784 30.239 1.00 86.56 C -ATOM 8884 N GLY A1116 -45.324 -29.059 31.418 1.00103.36 N -ATOM 8885 CA GLY A1116 -45.976 -30.319 31.118 1.00101.16 C -ATOM 8886 C GLY A1116 -45.290 -31.102 30.019 1.00103.15 C -ATOM 8887 O GLY A1116 -45.947 -31.593 29.096 1.00107.51 O -ATOM 8888 N CYS A1117 -43.969 -31.219 30.105 1.00109.56 N -ATOM 8889 CA CYS A1117 -43.179 -31.967 29.138 1.00109.90 C -ATOM 8890 C CYS A1117 -42.780 -33.298 29.761 1.00112.79 C -ATOM 8891 O CYS A1117 -42.105 -33.325 30.796 1.00114.72 O -ATOM 8892 CB CYS A1117 -41.938 -31.177 28.717 1.00111.41 C -ATOM 8893 SG CYS A1117 -42.275 -29.528 28.052 1.00 98.47 S -ATOM 8894 N SER A1118 -43.207 -34.394 29.142 1.00118.37 N -ATOM 8895 CA SER A1118 -42.783 -35.706 29.600 1.00129.35 C -ATOM 8896 C SER A1118 -41.297 -35.901 29.319 1.00133.21 C -ATOM 8897 O SER A1118 -40.702 -35.217 28.482 1.00136.20 O -ATOM 8898 CB SER A1118 -43.600 -36.805 28.919 1.00138.43 C -ATOM 8899 OG SER A1118 -43.388 -36.806 27.519 1.00131.43 O -ATOM 8900 N ALA A1119 -40.691 -36.849 30.037 1.00143.00 N -ATOM 8901 CA ALA A1119 -39.270 -37.114 29.840 1.00149.71 C -ATOM 8902 C ALA A1119 -38.972 -37.671 28.453 1.00146.68 C -ATOM 8903 O ALA A1119 -37.829 -37.571 27.993 1.00142.00 O -ATOM 8904 CB ALA A1119 -38.749 -38.067 30.916 1.00165.22 C -ATOM 8905 N THR A1120 -39.967 -38.253 27.779 1.00145.94 N -ATOM 8906 CA THR A1120 -39.811 -38.603 26.373 1.00139.38 C -ATOM 8907 C THR A1120 -39.791 -37.370 25.484 1.00128.24 C -ATOM 8908 O THR A1120 -39.498 -37.488 24.289 1.00133.97 O -ATOM 8909 CB THR A1120 -40.934 -39.540 25.921 1.00145.10 C -ATOM 8910 OG1 THR A1120 -42.193 -38.859 25.992 1.00138.90 O -ATOM 8911 CG2 THR A1120 -40.981 -40.779 26.804 1.00167.21 C -ATOM 8912 N SER A1121 -40.095 -36.199 26.038 1.00138.50 N -ATOM 8913 CA SER A1121 -40.102 -34.952 25.298 1.00130.10 C -ATOM 8914 C SER A1121 -39.035 -33.978 25.779 1.00128.21 C -ATOM 8915 O SER A1121 -38.870 -32.913 25.171 1.00119.62 O -ATOM 8916 CB SER A1121 -41.488 -34.307 25.387 1.00124.87 C -ATOM 8917 OG SER A1121 -42.479 -35.196 24.892 1.00119.55 O -ATOM 8918 N THR A1122 -38.308 -34.310 26.848 1.00127.00 N -ATOM 8919 CA THR A1122 -37.186 -33.495 27.300 1.00126.64 C -ATOM 8920 C THR A1122 -35.956 -33.830 26.466 1.00123.06 C -ATOM 8921 O THR A1122 -35.513 -34.983 26.437 1.00127.18 O -ATOM 8922 CB THR A1122 -36.905 -33.728 28.782 1.00133.62 C -ATOM 8923 OG1 THR A1122 -36.314 -35.022 28.962 1.00139.36 O -ATOM 8924 CG2 THR A1122 -38.191 -33.645 29.584 1.00130.47 C -ATOM 8925 N PHE A1123 -35.412 -32.824 25.782 1.00118.07 N -ATOM 8926 CA PHE A1123 -34.259 -32.991 24.897 1.00107.87 C -ATOM 8927 C PHE A1123 -33.212 -31.957 25.299 1.00102.58 C -ATOM 8928 O PHE A1123 -33.058 -30.921 24.650 1.00 93.83 O -ATOM 8929 CB PHE A1123 -34.677 -32.860 23.441 1.00100.12 C -ATOM 8930 CG PHE A1123 -35.531 -33.996 22.959 1.00103.03 C -ATOM 8931 CD1 PHE A1123 -35.108 -35.307 23.108 1.00102.38 C -ATOM 8932 CD2 PHE A1123 -36.765 -33.757 22.380 1.00107.76 C -ATOM 8933 CE1 PHE A1123 -35.894 -36.358 22.671 1.00 99.50 C -ATOM 8934 CE2 PHE A1123 -37.556 -34.803 21.938 1.00103.20 C -ATOM 8935 CZ PHE A1123 -37.120 -36.105 22.085 1.00101.83 C -ATOM 8936 N ASN A1124 -32.494 -32.247 26.382 1.00110.94 N -ATOM 8937 CA ASN A1124 -31.456 -31.371 26.914 1.00106.24 C -ATOM 8938 C ASN A1124 -30.104 -32.039 26.688 1.00109.00 C -ATOM 8939 O ASN A1124 -29.812 -33.078 27.288 1.00110.57 O -ATOM 8940 CB ASN A1124 -31.697 -31.086 28.393 1.00 98.93 C -ATOM 8941 CG ASN A1124 -30.588 -30.273 29.014 1.00106.43 C -ATOM 8942 OD1 ASN A1124 -30.333 -29.140 28.605 1.00109.79 O -ATOM 8943 ND2 ASN A1124 -29.925 -30.842 30.014 1.00105.69 N -ATOM 8944 N PHE A1125 -29.284 -31.441 25.827 1.00108.73 N -ATOM 8945 CA PHE A1125 -28.016 -32.020 25.406 1.00113.81 C -ATOM 8946 C PHE A1125 -26.848 -31.287 26.052 1.00116.82 C -ATOM 8947 O PHE A1125 -26.871 -30.061 26.190 1.00117.61 O -ATOM 8948 CB PHE A1125 -27.876 -31.971 23.882 1.00107.67 C -ATOM 8949 CG PHE A1125 -28.972 -32.691 23.153 1.00108.45 C -ATOM 8950 CD1 PHE A1125 -28.886 -34.054 22.924 1.00109.15 C -ATOM 8951 CD2 PHE A1125 -30.089 -32.007 22.700 1.00102.30 C -ATOM 8952 CE1 PHE A1125 -29.891 -34.722 22.256 1.00106.51 C -ATOM 8953 CE2 PHE A1125 -31.100 -32.672 22.030 1.00 99.27 C -ATOM 8954 CZ PHE A1125 -31.000 -34.032 21.808 1.00102.99 C -ATOM 8955 N HIS A1126 -25.837 -32.052 26.454 1.00112.31 N -ATOM 8956 CA HIS A1126 -24.591 -31.485 26.947 1.00117.24 C -ATOM 8957 C HIS A1126 -24.055 -30.477 25.929 1.00128.62 C -ATOM 8958 O HIS A1126 -24.030 -30.778 24.727 1.00137.60 O -ATOM 8959 CB HIS A1126 -23.583 -32.616 27.173 1.00128.34 C -ATOM 8960 CG HIS A1126 -22.472 -32.288 28.127 1.00133.56 C -ATOM 8961 ND1 HIS A1126 -22.152 -31.002 28.501 1.00127.62 N -ATOM 8962 CD2 HIS A1126 -21.598 -33.094 28.779 1.00138.15 C -ATOM 8963 CE1 HIS A1126 -21.134 -31.026 29.343 1.00128.49 C -ATOM 8964 NE2 HIS A1126 -20.779 -32.284 29.528 1.00136.27 N -ATOM 8965 N PRO A1127 -23.654 -29.273 26.353 1.00127.23 N -ATOM 8966 CA PRO A1127 -23.113 -28.300 25.385 1.00127.12 C -ATOM 8967 C PRO A1127 -21.935 -28.818 24.575 1.00129.61 C -ATOM 8968 O PRO A1127 -21.618 -28.229 23.534 1.00125.30 O -ATOM 8969 CB PRO A1127 -22.707 -27.109 26.268 1.00117.70 C -ATOM 8970 CG PRO A1127 -22.763 -27.616 27.684 1.00118.56 C -ATOM 8971 CD PRO A1127 -23.819 -28.667 27.682 1.00117.71 C -ATOM 8972 N ASN A1128 -21.278 -29.897 25.008 1.00129.37 N -ATOM 8973 CA ASN A1128 -20.236 -30.490 24.179 1.00126.91 C -ATOM 8974 C ASN A1128 -20.828 -31.199 22.968 1.00130.66 C -ATOM 8975 O ASN A1128 -20.164 -31.311 21.931 1.00137.02 O -ATOM 8976 CB ASN A1128 -19.383 -31.458 25.004 1.00131.48 C -ATOM 8977 CG ASN A1128 -19.913 -32.882 24.978 1.00136.24 C -ATOM 8978 OD1 ASN A1128 -20.753 -33.259 25.794 1.00137.68 O -ATOM 8979 ND2 ASN A1128 -19.413 -33.685 24.044 1.00140.46 N -ATOM 8980 N VAL A1129 -22.071 -31.673 23.072 1.00124.44 N -ATOM 8981 CA VAL A1129 -22.726 -32.379 21.976 1.00126.29 C -ATOM 8982 C VAL A1129 -23.412 -31.363 21.071 1.00127.65 C -ATOM 8983 O VAL A1129 -24.626 -31.426 20.843 1.00126.09 O -ATOM 8984 CB VAL A1129 -23.722 -33.431 22.498 1.00125.96 C -ATOM 8985 CG1 VAL A1129 -24.099 -34.408 21.393 1.00130.91 C -ATOM 8986 CG2 VAL A1129 -23.129 -34.178 23.680 1.00132.70 C -ATOM 8987 N ARG A1130 -22.638 -30.415 20.567 1.00128.60 N -ATOM 8988 CA ARG A1130 -23.104 -29.462 19.579 1.00120.42 C -ATOM 8989 C ARG A1130 -23.046 -30.101 18.193 1.00121.95 C -ATOM 8990 O ARG A1130 -22.263 -31.026 17.966 1.00126.19 O -ATOM 8991 CB ARG A1130 -22.237 -28.207 19.620 1.00116.87 C -ATOM 8992 CG ARG A1130 -22.943 -26.903 19.293 1.00116.21 C -ATOM 8993 CD ARG A1130 -22.014 -25.711 19.500 1.00115.11 C -ATOM 8994 NE ARG A1130 -21.896 -25.319 20.901 1.00121.62 N -ATOM 8995 CZ ARG A1130 -20.956 -25.748 21.734 1.00119.31 C -ATOM 8996 NH1 ARG A1130 -20.025 -26.606 21.347 1.00116.21 N -ATOM 8997 NH2 ARG A1130 -20.949 -25.305 22.988 1.00114.47 N -ATOM 8998 N PRO A1131 -23.889 -29.655 17.259 1.00124.72 N -ATOM 8999 CA PRO A1131 -23.712 -30.107 15.867 1.00129.03 C -ATOM 9000 C PRO A1131 -22.330 -29.787 15.326 1.00127.16 C -ATOM 9001 O PRO A1131 -21.662 -30.665 14.765 1.00118.83 O -ATOM 9002 CB PRO A1131 -24.823 -29.359 15.118 1.00127.10 C -ATOM 9003 CG PRO A1131 -25.876 -29.142 16.147 1.00118.60 C -ATOM 9004 CD PRO A1131 -25.138 -28.895 17.436 1.00123.90 C -ATOM 9005 N VAL A1132 -21.876 -28.552 15.498 1.00139.34 N -ATOM 9006 CA VAL A1132 -20.530 -28.135 15.116 1.00143.52 C -ATOM 9007 C VAL A1132 -19.675 -28.111 16.378 1.00136.51 C -ATOM 9008 O VAL A1132 -20.009 -27.376 17.320 1.00139.64 O -ATOM 9009 CB VAL A1132 -20.538 -26.757 14.438 1.00151.54 C -ATOM 9010 CG1 VAL A1132 -19.223 -26.513 13.712 1.00142.18 C -ATOM 9011 CG2 VAL A1132 -21.721 -26.637 13.491 1.00149.46 C -ATOM 9012 N PRO A1133 -18.593 -28.886 16.450 1.00124.83 N -ATOM 9013 CA PRO A1133 -17.731 -28.834 17.637 1.00119.57 C -ATOM 9014 C PRO A1133 -17.157 -27.442 17.833 1.00115.42 C -ATOM 9015 O PRO A1133 -16.895 -26.714 16.872 1.00117.92 O -ATOM 9016 CB PRO A1133 -16.630 -29.855 17.324 1.00113.55 C -ATOM 9017 CG PRO A1133 -17.226 -30.759 16.298 1.00119.80 C -ATOM 9018 CD PRO A1133 -18.139 -29.896 15.479 1.00126.99 C -ATOM 9019 N LEU A1134 -16.969 -27.070 19.096 1.00104.75 N -ATOM 9020 CA LEU A1134 -16.436 -25.760 19.434 1.00103.13 C -ATOM 9021 C LEU A1134 -15.176 -25.911 20.272 1.00 99.72 C -ATOM 9022 O LEU A1134 -15.131 -26.719 21.206 1.00103.22 O -ATOM 9023 CB LEU A1134 -17.458 -24.907 20.189 1.00102.93 C -ATOM 9024 CG LEU A1134 -17.006 -23.477 20.507 1.00 98.68 C -ATOM 9025 CD1 LEU A1134 -18.106 -22.483 20.197 1.00101.79 C -ATOM 9026 CD2 LEU A1134 -16.579 -23.350 21.958 1.00 93.38 C -ATOM 9027 N GLU A1135 -14.160 -25.130 19.927 1.00 89.98 N -ATOM 9028 CA GLU A1135 -12.927 -25.031 20.698 1.00 88.72 C -ATOM 9029 C GLU A1135 -12.953 -23.680 21.406 1.00 89.93 C -ATOM 9030 O GLU A1135 -12.738 -22.638 20.779 1.00 83.90 O -ATOM 9031 CB GLU A1135 -11.705 -25.181 19.795 1.00 92.82 C -ATOM 9032 CG GLU A1135 -11.479 -26.606 19.287 1.00105.44 C -ATOM 9033 CD GLU A1135 -10.732 -26.658 17.958 1.00108.73 C -ATOM 9034 OE1 GLU A1135 -11.183 -26.008 16.992 1.00101.44 O -ATOM 9035 OE2 GLU A1135 -9.695 -27.351 17.878 1.00111.25 O -ATOM 9036 N LEU A1136 -13.250 -23.699 22.705 1.00 86.55 N -ATOM 9037 CA LEU A1136 -13.270 -22.485 23.509 1.00 83.69 C -ATOM 9038 C LEU A1136 -11.893 -22.236 24.108 1.00 73.75 C -ATOM 9039 O LEU A1136 -11.203 -23.174 24.517 1.00 73.96 O -ATOM 9040 CB LEU A1136 -14.313 -22.582 24.625 1.00 89.53 C -ATOM 9041 CG LEU A1136 -14.556 -21.302 25.432 1.00 87.01 C -ATOM 9042 CD1 LEU A1136 -15.215 -20.230 24.569 1.00 80.45 C -ATOM 9043 CD2 LEU A1136 -15.388 -21.587 26.672 1.00 91.20 C -ATOM 9044 N HIS A1137 -11.497 -20.964 24.151 1.00 66.85 N -ATOM 9045 CA HIS A1137 -10.216 -20.545 24.722 1.00 67.21 C -ATOM 9046 C HIS A1137 -10.460 -19.322 25.598 1.00 68.70 C -ATOM 9047 O HIS A1137 -10.580 -18.203 25.090 1.00 66.71 O -ATOM 9048 CB HIS A1137 -9.191 -20.230 23.635 1.00 73.98 C -ATOM 9049 CG HIS A1137 -8.661 -21.435 22.924 1.00 79.85 C -ATOM 9050 ND1 HIS A1137 -8.387 -21.438 21.572 1.00 76.69 N -ATOM 9051 CD2 HIS A1137 -8.339 -22.671 23.376 1.00 79.36 C -ATOM 9052 CE1 HIS A1137 -7.928 -22.626 21.221 1.00 85.11 C -ATOM 9053 NE2 HIS A1137 -7.889 -23.392 22.297 1.00 86.99 N -ATOM 9054 N ILE A1138 -10.527 -19.528 26.908 1.00 69.88 N -ATOM 9055 CA ILE A1138 -10.593 -18.408 27.838 1.00 68.68 C -ATOM 9056 C ILE A1138 -9.179 -17.886 28.051 1.00 69.39 C -ATOM 9057 O ILE A1138 -8.242 -18.666 28.263 1.00 70.40 O -ATOM 9058 CB ILE A1138 -11.254 -18.826 29.163 1.00 71.35 C -ATOM 9059 CG1 ILE A1138 -12.593 -19.532 28.911 1.00 66.33 C -ATOM 9060 CG2 ILE A1138 -11.465 -17.608 30.057 1.00 67.69 C -ATOM 9061 CD1 ILE A1138 -12.508 -21.051 28.883 1.00 74.94 C -ATOM 9062 N GLN A1139 -9.015 -16.566 27.974 1.00 63.26 N -ATOM 9063 CA GLN A1139 -7.697 -15.941 27.966 1.00 59.68 C -ATOM 9064 C GLN A1139 -7.730 -14.750 28.911 1.00 60.75 C -ATOM 9065 O GLN A1139 -8.367 -13.730 28.610 1.00 55.49 O -ATOM 9066 CB GLN A1139 -7.308 -15.516 26.553 1.00 73.42 C -ATOM 9067 CG GLN A1139 -5.975 -14.799 26.440 1.00 69.91 C -ATOM 9068 CD GLN A1139 -5.648 -14.419 25.010 1.00 81.31 C -ATOM 9069 OE1 GLN A1139 -6.126 -15.048 24.062 1.00 78.51 O -ATOM 9070 NE2 GLN A1139 -4.839 -13.377 24.845 1.00 86.01 N -ATOM 9071 N GLY A1140 -7.030 -14.876 30.045 1.00 60.62 N -ATOM 9072 CA GLY A1140 -7.105 -13.857 31.080 1.00 62.73 C -ATOM 9073 C GLY A1140 -6.136 -12.710 30.863 1.00 61.44 C -ATOM 9074 O GLY A1140 -5.108 -12.843 30.205 1.00 66.63 O -ATOM 9075 N PHE A1141 -6.496 -11.556 31.420 1.00 57.92 N -ATOM 9076 CA PHE A1141 -5.660 -10.358 31.390 1.00 57.69 C -ATOM 9077 C PHE A1141 -5.681 -9.767 32.796 1.00 65.85 C -ATOM 9078 O PHE A1141 -6.618 -9.046 33.150 1.00 71.92 O -ATOM 9079 CB PHE A1141 -6.162 -9.342 30.364 1.00 59.69 C -ATOM 9080 CG PHE A1141 -5.901 -9.725 28.933 1.00 67.20 C -ATOM 9081 CD1 PHE A1141 -6.650 -10.717 28.310 1.00 69.10 C -ATOM 9082 CD2 PHE A1141 -4.929 -9.064 28.198 1.00 73.59 C -ATOM 9083 CE1 PHE A1141 -6.413 -11.061 26.988 1.00 74.00 C -ATOM 9084 CE2 PHE A1141 -4.685 -9.400 26.876 1.00 80.57 C -ATOM 9085 CZ PHE A1141 -5.428 -10.400 26.269 1.00 81.91 C -ATOM 9086 N ASN A1142 -4.661 -10.066 33.604 1.00 61.72 N -ATOM 9087 CA ASN A1142 -4.631 -9.556 34.973 1.00 53.86 C -ATOM 9088 C ASN A1142 -4.400 -8.052 34.986 1.00 54.02 C -ATOM 9089 O ASN A1142 -3.382 -7.574 35.498 1.00 56.06 O -ATOM 9090 CB ASN A1142 -3.556 -10.259 35.803 1.00 47.11 C -ATOM 9091 CG ASN A1142 -3.852 -11.730 36.004 1.00 60.31 C -ATOM 9092 OD1 ASN A1142 -4.606 -12.336 35.234 1.00 66.53 O -ATOM 9093 ND2 ASN A1142 -3.262 -12.316 37.042 1.00 52.39 N -ATOM 9094 N ILE A1143 -5.348 -7.305 34.429 1.00 50.68 N -ATOM 9095 CA ILE A1143 -5.274 -5.854 34.336 1.00 63.63 C -ATOM 9096 C ILE A1143 -6.576 -5.288 34.883 1.00 68.17 C -ATOM 9097 O ILE A1143 -7.662 -5.735 34.495 1.00 67.22 O -ATOM 9098 CB ILE A1143 -5.036 -5.393 32.886 1.00 67.88 C -ATOM 9099 CG1 ILE A1143 -3.663 -5.862 32.400 1.00 69.44 C -ATOM 9100 CG2 ILE A1143 -5.176 -3.878 32.766 1.00 64.05 C -ATOM 9101 CD1 ILE A1143 -3.456 -5.712 30.909 1.00 74.91 C -ATOM 9102 N SER A1144 -6.468 -4.318 35.792 1.00 70.59 N -ATOM 9103 CA SER A1144 -7.665 -3.796 36.449 1.00 70.95 C -ATOM 9104 C SER A1144 -8.351 -2.744 35.583 1.00 65.63 C -ATOM 9105 O SER A1144 -9.470 -2.953 35.105 1.00 76.14 O -ATOM 9106 CB SER A1144 -7.308 -3.226 37.824 1.00 65.60 C -ATOM 9107 OG SER A1144 -8.438 -2.609 38.421 1.00 58.52 O -ATOM 9108 N HIS A1145 -7.686 -1.605 35.369 1.00 59.90 N -ATOM 9109 CA HIS A1145 -8.316 -0.470 34.702 1.00 64.79 C -ATOM 9110 C HIS A1145 -8.756 -0.851 33.294 1.00 75.43 C -ATOM 9111 O HIS A1145 -7.923 -1.104 32.416 1.00 79.97 O -ATOM 9112 CB HIS A1145 -7.373 0.734 34.671 1.00 60.79 C -ATOM 9113 CG HIS A1145 -8.060 2.026 34.356 1.00 71.13 C -ATOM 9114 ND1 HIS A1145 -7.376 3.162 33.977 1.00 78.69 N -ATOM 9115 CD2 HIS A1145 -9.372 2.364 34.367 1.00 85.90 C -ATOM 9116 CE1 HIS A1145 -8.237 4.142 33.765 1.00 85.97 C -ATOM 9117 NE2 HIS A1145 -9.454 3.685 33.996 1.00 92.45 N -ATOM 9118 N THR A1146 -10.074 -0.894 33.082 1.00 77.08 N -ATOM 9119 CA THR A1146 -10.623 -1.453 31.850 1.00 75.59 C -ATOM 9120 C THR A1146 -10.199 -0.644 30.624 1.00 74.14 C -ATOM 9121 O THR A1146 -9.909 -1.218 29.564 1.00 70.71 O -ATOM 9122 CB THR A1146 -12.149 -1.538 31.977 1.00 69.97 C -ATOM 9123 OG1 THR A1146 -12.491 -2.698 32.745 1.00 57.99 O -ATOM 9124 CG2 THR A1146 -12.825 -1.619 30.616 1.00 80.74 C -ATOM 9125 N GLN A1147 -10.134 0.687 30.754 1.00 72.72 N -ATOM 9126 CA GLN A1147 -9.722 1.527 29.631 1.00 79.72 C -ATOM 9127 C GLN A1147 -8.316 1.183 29.150 1.00 84.59 C -ATOM 9128 O GLN A1147 -7.983 1.422 27.982 1.00 80.01 O -ATOM 9129 CB GLN A1147 -9.798 3.005 30.018 1.00 86.77 C -ATOM 9130 CG GLN A1147 -11.205 3.511 30.295 1.00 99.94 C -ATOM 9131 CD GLN A1147 -11.232 4.972 30.713 1.00111.18 C -ATOM 9132 OE1 GLN A1147 -12.186 5.695 30.424 1.00120.91 O -ATOM 9133 NE2 GLN A1147 -10.184 5.411 31.401 1.00111.68 N -ATOM 9134 N THR A1148 -7.480 0.630 30.031 1.00 79.28 N -ATOM 9135 CA THR A1148 -6.171 0.131 29.631 1.00 73.72 C -ATOM 9136 C THR A1148 -6.206 -1.338 29.231 1.00 70.96 C -ATOM 9137 O THR A1148 -5.399 -1.763 28.395 1.00 80.56 O -ATOM 9138 CB THR A1148 -5.156 0.334 30.762 1.00 78.63 C -ATOM 9139 OG1 THR A1148 -5.320 -0.688 31.754 1.00 68.69 O -ATOM 9140 CG2 THR A1148 -5.362 1.691 31.413 1.00 77.23 C -ATOM 9141 N ARG A1149 -7.129 -2.123 29.797 1.00 65.70 N -ATOM 9142 CA ARG A1149 -7.227 -3.529 29.417 1.00 68.15 C -ATOM 9143 C ARG A1149 -7.675 -3.685 27.969 1.00 78.88 C -ATOM 9144 O ARG A1149 -7.220 -4.603 27.278 1.00 86.61 O -ATOM 9145 CB ARG A1149 -8.179 -4.271 30.358 1.00 64.42 C -ATOM 9146 CG ARG A1149 -8.261 -5.773 30.103 1.00 60.05 C -ATOM 9147 CD ARG A1149 -8.855 -6.540 31.288 1.00 69.82 C -ATOM 9148 NE ARG A1149 -10.281 -6.292 31.476 1.00 74.34 N -ATOM 9149 CZ ARG A1149 -10.787 -5.412 32.331 1.00 70.39 C -ATOM 9150 NH1 ARG A1149 -10.009 -4.677 33.110 1.00 72.11 N -ATOM 9151 NH2 ARG A1149 -12.107 -5.262 32.403 1.00 66.51 N -ATOM 9152 N LEU A1150 -8.545 -2.796 27.487 1.00 77.76 N -ATOM 9153 CA LEU A1150 -8.922 -2.828 26.075 1.00 72.04 C -ATOM 9154 C LEU A1150 -7.711 -2.577 25.181 1.00 78.49 C -ATOM 9155 O LEU A1150 -7.443 -3.335 24.234 1.00 82.78 O -ATOM 9156 CB LEU A1150 -10.011 -1.793 25.801 1.00 71.89 C -ATOM 9157 CG LEU A1150 -11.359 -1.968 26.507 1.00 68.29 C -ATOM 9158 CD1 LEU A1150 -12.267 -0.772 26.227 1.00 71.13 C -ATOM 9159 CD2 LEU A1150 -12.032 -3.262 26.080 1.00 61.77 C -ATOM 9160 N LEU A1151 -6.969 -1.503 25.469 1.00 81.01 N -ATOM 9161 CA LEU A1151 -5.768 -1.192 24.703 1.00 77.77 C -ATOM 9162 C LEU A1151 -4.762 -2.333 24.755 1.00 79.85 C -ATOM 9163 O LEU A1151 -4.037 -2.568 23.781 1.00 92.76 O -ATOM 9164 CB LEU A1151 -5.140 0.103 25.219 1.00 68.76 C -ATOM 9165 CG LEU A1151 -5.922 1.372 24.882 1.00 78.14 C -ATOM 9166 CD1 LEU A1151 -5.223 2.600 25.432 1.00 93.50 C -ATOM 9167 CD2 LEU A1151 -6.119 1.496 23.378 1.00 91.84 C -ATOM 9168 N SER A1152 -4.700 -3.049 25.879 1.00 74.44 N -ATOM 9169 CA SER A1152 -3.816 -4.207 25.957 1.00 80.40 C -ATOM 9170 C SER A1152 -4.298 -5.321 25.034 1.00 80.27 C -ATOM 9171 O SER A1152 -3.531 -5.832 24.209 1.00 80.64 O -ATOM 9172 CB SER A1152 -3.719 -4.700 27.401 1.00 84.12 C -ATOM 9173 OG SER A1152 -2.827 -5.796 27.506 1.00 94.03 O -ATOM 9174 N MET A1153 -5.576 -5.692 25.140 1.00 81.71 N -ATOM 9175 CA MET A1153 -6.132 -6.754 24.305 1.00 85.43 C -ATOM 9176 C MET A1153 -6.125 -6.416 22.818 1.00 84.76 C -ATOM 9177 O MET A1153 -6.395 -7.310 22.004 1.00 77.19 O -ATOM 9178 CB MET A1153 -7.560 -7.084 24.751 1.00 81.23 C -ATOM 9179 CG MET A1153 -7.645 -7.641 26.161 1.00 80.43 C -ATOM 9180 SD MET A1153 -9.337 -7.897 26.719 1.00 76.93 S -ATOM 9181 CE MET A1153 -10.014 -6.253 26.503 1.00 69.34 C -ATOM 9182 N ALA A1154 -5.850 -5.158 22.453 1.00 84.14 N -ATOM 9183 CA ALA A1154 -5.708 -4.774 21.048 1.00 72.81 C -ATOM 9184 C ALA A1154 -4.928 -5.797 20.211 1.00 75.08 C -ATOM 9185 O ALA A1154 -5.506 -6.453 19.340 1.00 80.33 O -ATOM 9186 CB ALA A1154 -5.045 -3.399 20.947 1.00 66.78 C -ATOM 9187 N LYS A1155 -3.622 -5.940 20.453 1.00 77.34 N -ATOM 9188 CA LYS A1155 -2.818 -6.874 19.660 1.00 73.24 C -ATOM 9189 C LYS A1155 -3.263 -8.332 19.781 1.00 72.27 C -ATOM 9190 O LYS A1155 -3.239 -9.047 18.757 1.00 78.47 O -ATOM 9191 CB LYS A1155 -1.336 -6.737 20.041 1.00 74.39 C -ATOM 9192 CG LYS A1155 -0.807 -5.308 20.050 1.00 81.75 C -ATOM 9193 CD LYS A1155 -0.709 -4.729 18.645 1.00 98.83 C -ATOM 9194 CE LYS A1155 -0.174 -3.300 18.669 1.00 97.53 C -ATOM 9195 NZ LYS A1155 1.113 -3.197 19.416 1.00 85.06 N -ATOM 9196 N PRO A1156 -3.636 -8.841 20.960 1.00 77.71 N -ATOM 9197 CA PRO A1156 -4.119 -10.228 21.037 1.00 74.25 C -ATOM 9198 C PRO A1156 -5.261 -10.563 20.092 1.00 70.25 C -ATOM 9199 O PRO A1156 -5.338 -11.714 19.651 1.00 67.72 O -ATOM 9200 CB PRO A1156 -4.548 -10.356 22.503 1.00 76.88 C -ATOM 9201 CG PRO A1156 -3.613 -9.462 23.226 1.00 75.00 C -ATOM 9202 CD PRO A1156 -3.346 -8.300 22.303 1.00 76.54 C -ATOM 9203 N VAL A1157 -6.145 -9.619 19.749 1.00 73.15 N -ATOM 9204 CA VAL A1157 -7.230 -9.971 18.831 1.00 74.56 C -ATOM 9205 C VAL A1157 -6.677 -10.243 17.435 1.00 70.01 C -ATOM 9206 O VAL A1157 -7.119 -11.177 16.752 1.00 66.60 O -ATOM 9207 CB VAL A1157 -8.339 -8.894 18.814 1.00 75.15 C -ATOM 9208 CG1 VAL A1157 -8.742 -8.501 20.237 1.00 78.98 C -ATOM 9209 CG2 VAL A1157 -7.959 -7.670 17.973 1.00 61.51 C -ATOM 9210 N TYR A1158 -5.681 -9.462 17.002 1.00 74.39 N -ATOM 9211 CA TYR A1158 -5.063 -9.714 15.706 1.00 66.58 C -ATOM 9212 C TYR A1158 -4.337 -11.050 15.714 1.00 66.94 C -ATOM 9213 O TYR A1158 -4.464 -11.846 14.772 1.00 80.38 O -ATOM 9214 CB TYR A1158 -4.106 -8.579 15.336 1.00 68.73 C -ATOM 9215 CG TYR A1158 -3.687 -8.587 13.875 1.00 88.05 C -ATOM 9216 CD1 TYR A1158 -2.655 -9.406 13.427 1.00 79.26 C -ATOM 9217 CD2 TYR A1158 -4.327 -7.778 12.944 1.00 89.26 C -ATOM 9218 CE1 TYR A1158 -2.276 -9.419 12.100 1.00 79.70 C -ATOM 9219 CE2 TYR A1158 -3.951 -7.782 11.612 1.00 85.01 C -ATOM 9220 CZ TYR A1158 -2.925 -8.605 11.195 1.00 92.63 C -ATOM 9221 OH TYR A1158 -2.547 -8.615 9.868 1.00108.13 O -ATOM 9222 N HIS A1159 -3.570 -11.318 16.774 1.00 61.83 N -ATOM 9223 CA HIS A1159 -2.877 -12.602 16.824 1.00 70.72 C -ATOM 9224 C HIS A1159 -3.862 -13.764 16.892 1.00 70.00 C -ATOM 9225 O HIS A1159 -3.584 -14.844 16.360 1.00 65.83 O -ATOM 9226 CB HIS A1159 -1.898 -12.635 17.998 1.00 71.51 C -ATOM 9227 CG HIS A1159 -0.710 -11.743 17.809 1.00 81.49 C -ATOM 9228 ND1 HIS A1159 -0.762 -10.380 18.015 1.00 83.25 N -ATOM 9229 CD2 HIS A1159 0.556 -12.015 17.414 1.00 91.86 C -ATOM 9230 CE1 HIS A1159 0.423 -9.853 17.763 1.00 85.24 C -ATOM 9231 NE2 HIS A1159 1.242 -10.824 17.398 1.00 95.57 N -ATOM 9232 N ALA A1160 -5.037 -13.548 17.490 1.00 74.76 N -ATOM 9233 CA ALA A1160 -6.049 -14.597 17.553 1.00 76.01 C -ATOM 9234 C ALA A1160 -6.665 -14.850 16.185 1.00 77.67 C -ATOM 9235 O ALA A1160 -6.911 -16.005 15.809 1.00 74.89 O -ATOM 9236 CB ALA A1160 -7.127 -14.219 18.567 1.00 74.31 C -ATOM 9237 N ILE A1161 -6.933 -13.776 15.435 1.00 80.00 N -ATOM 9238 CA ILE A1161 -7.387 -13.923 14.054 1.00 75.27 C -ATOM 9239 C ILE A1161 -6.382 -14.742 13.256 1.00 80.20 C -ATOM 9240 O ILE A1161 -6.744 -15.706 12.571 1.00 82.32 O -ATOM 9241 CB ILE A1161 -7.618 -12.547 13.404 1.00 65.28 C -ATOM 9242 CG1 ILE A1161 -8.742 -11.783 14.102 1.00 68.99 C -ATOM 9243 CG2 ILE A1161 -7.954 -12.719 11.940 1.00 76.93 C -ATOM 9244 CD1 ILE A1161 -8.993 -10.399 13.517 1.00 56.94 C -ATOM 9245 N THR A1162 -5.097 -14.375 13.345 1.00 76.49 N -ATOM 9246 CA THR A1162 -4.086 -15.074 12.553 1.00 76.52 C -ATOM 9247 C THR A1162 -3.904 -16.518 13.007 1.00 75.24 C -ATOM 9248 O THR A1162 -3.551 -17.379 12.194 1.00 80.69 O -ATOM 9249 CB THR A1162 -2.741 -14.342 12.604 1.00 77.94 C -ATOM 9250 OG1 THR A1162 -2.201 -14.406 13.928 1.00 86.55 O -ATOM 9251 CG2 THR A1162 -2.894 -12.885 12.184 1.00 78.58 C -ATOM 9252 N LYS A1163 -4.141 -16.809 14.287 1.00 76.89 N -ATOM 9253 CA LYS A1163 -3.952 -18.174 14.765 1.00 81.86 C -ATOM 9254 C LYS A1163 -5.126 -19.075 14.391 1.00 87.92 C -ATOM 9255 O LYS A1163 -4.930 -20.133 13.783 1.00 91.22 O -ATOM 9256 CB LYS A1163 -3.732 -18.178 16.283 1.00 75.87 C -ATOM 9257 CG LYS A1163 -2.359 -17.671 16.716 1.00 79.09 C -ATOM 9258 CD LYS A1163 -2.201 -17.661 18.228 1.00 74.16 C -ATOM 9259 CE LYS A1163 -0.832 -17.126 18.635 1.00 69.65 C -ATOM 9260 NZ LYS A1163 -0.632 -15.713 18.201 1.00 66.85 N -ATOM 9261 N HIS A1164 -6.354 -18.670 14.729 1.00 81.89 N -ATOM 9262 CA HIS A1164 -7.471 -19.609 14.732 1.00 84.54 C -ATOM 9263 C HIS A1164 -8.310 -19.589 13.462 1.00 94.99 C -ATOM 9264 O HIS A1164 -9.015 -20.569 13.195 1.00100.00 O -ATOM 9265 CB HIS A1164 -8.366 -19.347 15.947 1.00 88.50 C -ATOM 9266 CG HIS A1164 -7.630 -19.421 17.250 1.00 86.92 C -ATOM 9267 ND1 HIS A1164 -7.239 -20.616 17.816 1.00 81.46 N -ATOM 9268 CD2 HIS A1164 -7.192 -18.448 18.084 1.00 81.85 C -ATOM 9269 CE1 HIS A1164 -6.602 -20.376 18.948 1.00 84.90 C -ATOM 9270 NE2 HIS A1164 -6.559 -19.068 19.134 1.00 83.00 N -ATOM 9271 N SER A1165 -8.253 -18.516 12.679 1.00105.71 N -ATOM 9272 CA SER A1165 -8.912 -18.471 11.376 1.00103.56 C -ATOM 9273 C SER A1165 -8.255 -17.389 10.530 1.00106.46 C -ATOM 9274 O SER A1165 -8.746 -16.255 10.466 1.00105.08 O -ATOM 9275 CB SER A1165 -10.410 -18.217 11.522 1.00 95.63 C -ATOM 9276 OG SER A1165 -10.643 -17.143 12.409 1.00 97.63 O -ATOM 9277 N PRO A1166 -7.141 -17.705 9.867 1.00 97.72 N -ATOM 9278 CA PRO A1166 -6.429 -16.668 9.108 1.00 85.81 C -ATOM 9279 C PRO A1166 -7.142 -16.280 7.829 1.00 89.55 C -ATOM 9280 O PRO A1166 -6.961 -15.154 7.348 1.00 95.48 O -ATOM 9281 CB PRO A1166 -5.063 -17.310 8.822 1.00 84.20 C -ATOM 9282 CG PRO A1166 -5.140 -18.740 9.378 1.00 90.28 C -ATOM 9283 CD PRO A1166 -6.575 -19.043 9.640 1.00 94.22 C -ATOM 9284 N LYS A1167 -7.942 -17.181 7.262 1.00 86.02 N -ATOM 9285 CA LYS A1167 -8.750 -16.890 6.087 1.00 84.37 C -ATOM 9286 C LYS A1167 -10.239 -16.825 6.378 1.00 87.87 C -ATOM 9287 O LYS A1167 -10.947 -16.057 5.726 1.00 85.18 O -ATOM 9288 CB LYS A1167 -8.518 -17.949 5.001 1.00 87.83 C -ATOM 9289 CG LYS A1167 -7.149 -17.916 4.344 1.00 94.12 C -ATOM 9290 CD LYS A1167 -7.090 -18.921 3.200 1.00103.38 C -ATOM 9291 CE LYS A1167 -8.243 -18.712 2.220 1.00 92.57 C -ATOM 9292 NZ LYS A1167 -8.528 -19.927 1.400 1.00 81.69 N -ATOM 9293 N LYS A1168 -10.722 -17.601 7.345 1.00 91.73 N -ATOM 9294 CA LYS A1168 -12.148 -17.784 7.562 1.00 82.23 C -ATOM 9295 C LYS A1168 -12.760 -16.581 8.279 1.00 79.44 C -ATOM 9296 O LYS A1168 -12.059 -15.819 8.950 1.00 79.22 O -ATOM 9297 CB LYS A1168 -12.385 -19.062 8.359 1.00 82.87 C -ATOM 9298 CG LYS A1168 -11.728 -20.290 7.756 1.00 74.67 C -ATOM 9299 CD LYS A1168 -12.714 -21.434 7.613 1.00 74.74 C -ATOM 9300 CE LYS A1168 -12.013 -22.748 7.294 1.00 79.49 C -ATOM 9301 NZ LYS A1168 -12.956 -23.904 7.252 1.00 77.64 N -ATOM 9302 N PRO A1169 -14.073 -16.385 8.141 1.00 80.12 N -ATOM 9303 CA PRO A1169 -14.707 -15.201 8.732 1.00 74.57 C -ATOM 9304 C PRO A1169 -14.613 -15.195 10.249 1.00 78.38 C -ATOM 9305 O PRO A1169 -14.659 -16.240 10.903 1.00 77.44 O -ATOM 9306 CB PRO A1169 -16.167 -15.312 8.274 1.00 72.56 C -ATOM 9307 CG PRO A1169 -16.134 -16.188 7.082 1.00 83.01 C -ATOM 9308 CD PRO A1169 -15.021 -17.161 7.324 1.00 81.15 C -ATOM 9309 N VAL A1170 -14.484 -13.993 10.811 1.00 72.63 N -ATOM 9310 CA VAL A1170 -14.467 -13.818 12.256 1.00 72.08 C -ATOM 9311 C VAL A1170 -15.395 -12.674 12.647 1.00 73.13 C -ATOM 9312 O VAL A1170 -15.615 -11.719 11.889 1.00 66.82 O -ATOM 9313 CB VAL A1170 -13.041 -13.568 12.819 1.00 73.87 C -ATOM 9314 CG1 VAL A1170 -11.992 -14.357 12.048 1.00 78.20 C -ATOM 9315 CG2 VAL A1170 -12.699 -12.083 12.836 1.00 61.54 C -ATOM 9316 N ILE A1171 -15.947 -12.793 13.850 1.00 74.73 N -ATOM 9317 CA ILE A1171 -16.682 -11.721 14.508 1.00 70.30 C -ATOM 9318 C ILE A1171 -15.997 -11.444 15.836 1.00 58.70 C -ATOM 9319 O ILE A1171 -15.778 -12.369 16.626 1.00 59.63 O -ATOM 9320 CB ILE A1171 -18.159 -12.090 14.738 1.00 72.94 C -ATOM 9321 CG1 ILE A1171 -18.809 -12.603 13.456 1.00 78.89 C -ATOM 9322 CG2 ILE A1171 -18.930 -10.894 15.259 1.00 64.96 C -ATOM 9323 CD1 ILE A1171 -20.099 -13.346 13.710 1.00 73.23 C -ATOM 9324 N VAL A1172 -15.662 -10.183 16.086 1.00 54.23 N -ATOM 9325 CA VAL A1172 -15.115 -9.773 17.375 1.00 67.55 C -ATOM 9326 C VAL A1172 -16.075 -8.768 18.004 1.00 73.34 C -ATOM 9327 O VAL A1172 -16.435 -7.763 17.380 1.00 71.13 O -ATOM 9328 CB VAL A1172 -13.680 -9.213 17.250 1.00 64.13 C -ATOM 9329 CG1 VAL A1172 -13.627 -7.971 16.382 1.00 61.43 C -ATOM 9330 CG2 VAL A1172 -13.086 -8.935 18.627 1.00 70.79 C -ATOM 9331 N PHE A1173 -16.516 -9.068 19.225 1.00 72.14 N -ATOM 9332 CA PHE A1173 -17.459 -8.243 19.967 1.00 69.97 C -ATOM 9333 C PHE A1173 -16.718 -7.355 20.956 1.00 68.25 C -ATOM 9334 O PHE A1173 -15.761 -7.792 21.609 1.00 73.74 O -ATOM 9335 CB PHE A1173 -18.484 -9.108 20.708 1.00 67.81 C -ATOM 9336 CG PHE A1173 -19.464 -9.801 19.802 1.00 62.94 C -ATOM 9337 CD1 PHE A1173 -20.401 -9.072 19.091 1.00 60.40 C -ATOM 9338 CD2 PHE A1173 -19.448 -11.180 19.662 1.00 65.34 C -ATOM 9339 CE1 PHE A1173 -21.303 -9.702 18.253 1.00 70.20 C -ATOM 9340 CE2 PHE A1173 -20.351 -11.820 18.825 1.00 65.52 C -ATOM 9341 CZ PHE A1173 -21.279 -11.080 18.119 1.00 65.31 C -ATOM 9342 N VAL A1174 -17.161 -6.104 21.052 1.00 71.52 N -ATOM 9343 CA VAL A1174 -16.547 -5.128 21.952 1.00 78.15 C -ATOM 9344 C VAL A1174 -17.646 -4.482 22.787 1.00 78.02 C -ATOM 9345 O VAL A1174 -18.832 -4.533 22.425 1.00 80.68 O -ATOM 9346 CB VAL A1174 -15.733 -4.068 21.173 1.00 74.60 C -ATOM 9347 CG1 VAL A1174 -14.727 -4.740 20.254 1.00 74.88 C -ATOM 9348 CG2 VAL A1174 -16.650 -3.181 20.388 1.00 79.09 C -ATOM 9349 N PRO A1175 -17.290 -3.882 23.927 1.00 73.72 N -ATOM 9350 CA PRO A1175 -18.312 -3.313 24.817 1.00 72.89 C -ATOM 9351 C PRO A1175 -18.849 -1.946 24.418 1.00 73.55 C -ATOM 9352 O PRO A1175 -19.704 -1.417 25.136 1.00 75.20 O -ATOM 9353 CB PRO A1175 -17.577 -3.229 26.165 1.00 78.40 C -ATOM 9354 CG PRO A1175 -16.150 -3.089 25.803 1.00 78.28 C -ATOM 9355 CD PRO A1175 -15.970 -3.944 24.583 1.00 82.45 C -ATOM 9356 N SER A1176 -18.404 -1.344 23.316 1.00 79.09 N -ATOM 9357 CA SER A1176 -18.871 -0.010 22.952 1.00 88.73 C -ATOM 9358 C SER A1176 -18.960 0.107 21.436 1.00 90.12 C -ATOM 9359 O SER A1176 -18.639 -0.827 20.698 1.00 91.10 O -ATOM 9360 CB SER A1176 -17.953 1.073 23.531 1.00 92.24 C -ATOM 9361 OG SER A1176 -18.338 2.356 23.069 1.00 95.81 O -ATOM 9362 N ARG A1177 -19.412 1.273 20.969 1.00 85.75 N -ATOM 9363 CA ARG A1177 -19.459 1.565 19.540 1.00 90.43 C -ATOM 9364 C ARG A1177 -18.194 2.283 19.071 1.00 94.21 C -ATOM 9365 O ARG A1177 -17.622 1.932 18.025 1.00 94.22 O -ATOM 9366 CB ARG A1177 -20.712 2.392 19.218 1.00 83.89 C -ATOM 9367 CG ARG A1177 -20.776 3.746 19.888 1.00 93.31 C -ATOM 9368 CD ARG A1177 -21.039 4.852 18.881 1.00 87.17 C -ATOM 9369 NE ARG A1177 -20.611 6.147 19.396 1.00 96.85 N -ATOM 9370 CZ ARG A1177 -21.110 7.313 19.010 1.00 98.80 C -ATOM 9371 NH1 ARG A1177 -22.072 7.387 18.103 1.00 97.33 N -ATOM 9372 NH2 ARG A1177 -20.642 8.432 19.555 1.00104.80 N -ATOM 9373 N LYS A1178 -17.744 3.281 19.840 1.00100.46 N -ATOM 9374 CA LYS A1178 -16.425 3.856 19.622 1.00 98.90 C -ATOM 9375 C LYS A1178 -15.366 2.769 19.655 1.00 94.57 C -ATOM 9376 O LYS A1178 -14.360 2.849 18.941 1.00 95.70 O -ATOM 9377 CB LYS A1178 -16.140 4.925 20.680 1.00111.06 C -ATOM 9378 CG LYS A1178 -17.165 6.051 20.710 1.00112.97 C -ATOM 9379 CD LYS A1178 -16.811 7.083 21.765 1.00129.71 C -ATOM 9380 CE LYS A1178 -17.770 8.261 21.738 1.00129.81 C -ATOM 9381 NZ LYS A1178 -17.439 9.266 22.787 1.00153.35 N -ATOM 9382 N GLN A1179 -15.605 1.716 20.441 1.00 83.83 N -ATOM 9383 CA GLN A1179 -14.686 0.588 20.448 1.00 81.50 C -ATOM 9384 C GLN A1179 -14.785 -0.228 19.166 1.00 85.77 C -ATOM 9385 O GLN A1179 -13.766 -0.740 18.694 1.00 90.97 O -ATOM 9386 CB GLN A1179 -14.935 -0.298 21.665 1.00 86.77 C -ATOM 9387 CG GLN A1179 -13.733 -1.159 22.027 1.00 82.16 C -ATOM 9388 CD GLN A1179 -12.478 -0.331 22.252 1.00 78.11 C -ATOM 9389 OE1 GLN A1179 -11.383 -0.714 21.837 1.00 69.74 O -ATOM 9390 NE2 GLN A1179 -12.632 0.810 22.920 1.00 83.33 N -ATOM 9391 N THR A1180 -15.983 -0.365 18.581 1.00 89.68 N -ATOM 9392 CA THR A1180 -16.072 -0.995 17.263 1.00 89.87 C -ATOM 9393 C THR A1180 -15.216 -0.242 16.255 1.00 81.63 C -ATOM 9394 O THR A1180 -14.404 -0.841 15.535 1.00 81.23 O -ATOM 9395 CB THR A1180 -17.522 -1.059 16.764 1.00 81.58 C -ATOM 9396 OG1 THR A1180 -18.060 0.264 16.645 1.00 85.89 O -ATOM 9397 CG2 THR A1180 -18.392 -1.875 17.690 1.00 80.68 C -ATOM 9398 N ARG A1181 -15.381 1.083 16.202 1.00 77.95 N -ATOM 9399 CA ARG A1181 -14.602 1.891 15.266 1.00 85.60 C -ATOM 9400 C ARG A1181 -13.102 1.729 15.506 1.00 93.02 C -ATOM 9401 O ARG A1181 -12.334 1.459 14.571 1.00 89.26 O -ATOM 9402 CB ARG A1181 -15.013 3.359 15.381 1.00 92.03 C -ATOM 9403 CG ARG A1181 -14.216 4.305 14.496 1.00 99.20 C -ATOM 9404 CD ARG A1181 -14.793 5.709 14.558 1.00109.67 C -ATOM 9405 NE ARG A1181 -14.218 6.588 13.547 1.00111.70 N -ATOM 9406 CZ ARG A1181 -14.739 7.753 13.187 1.00117.19 C -ATOM 9407 NH1 ARG A1181 -15.855 8.209 13.734 1.00123.13 N -ATOM 9408 NH2 ARG A1181 -14.130 8.474 12.251 1.00116.83 N -ATOM 9409 N LEU A1182 -12.670 1.880 16.764 1.00 92.25 N -ATOM 9410 CA LEU A1182 -11.245 1.827 17.074 1.00 82.21 C -ATOM 9411 C LEU A1182 -10.657 0.449 16.798 1.00 84.42 C -ATOM 9412 O LEU A1182 -9.531 0.343 16.301 1.00 92.85 O -ATOM 9413 CB LEU A1182 -11.006 2.223 18.530 1.00 86.11 C -ATOM 9414 CG LEU A1182 -11.286 3.678 18.904 1.00 92.15 C -ATOM 9415 CD1 LEU A1182 -10.786 3.965 20.312 1.00 98.52 C -ATOM 9416 CD2 LEU A1182 -10.661 4.630 17.894 1.00 95.72 C -ATOM 9417 N THR A1183 -11.391 -0.619 17.121 1.00 72.77 N -ATOM 9418 CA THR A1183 -10.882 -1.962 16.868 1.00 83.74 C -ATOM 9419 C THR A1183 -10.772 -2.235 15.375 1.00 90.27 C -ATOM 9420 O THR A1183 -9.783 -2.822 14.917 1.00 94.78 O -ATOM 9421 CB THR A1183 -11.777 -3.001 17.545 1.00 85.29 C -ATOM 9422 OG1 THR A1183 -11.655 -2.884 18.967 1.00 90.83 O -ATOM 9423 CG2 THR A1183 -11.386 -4.414 17.127 1.00 75.04 C -ATOM 9424 N ALA A1184 -11.772 -1.814 14.597 1.00 87.07 N -ATOM 9425 CA ALA A1184 -11.662 -1.934 13.147 1.00 82.96 C -ATOM 9426 C ALA A1184 -10.410 -1.227 12.640 1.00 83.45 C -ATOM 9427 O ALA A1184 -9.621 -1.799 11.876 1.00 81.43 O -ATOM 9428 CB ALA A1184 -12.914 -1.366 12.480 1.00 82.85 C -ATOM 9429 N ILE A1185 -10.197 0.012 13.088 1.00 82.30 N -ATOM 9430 CA ILE A1185 -9.072 0.792 12.583 1.00 73.64 C -ATOM 9431 C ILE A1185 -7.742 0.167 12.995 1.00 85.21 C -ATOM 9432 O ILE A1185 -6.783 0.156 12.213 1.00 93.39 O -ATOM 9433 CB ILE A1185 -9.192 2.254 13.048 1.00 74.58 C -ATOM 9434 CG1 ILE A1185 -10.354 2.932 12.322 1.00 72.28 C -ATOM 9435 CG2 ILE A1185 -7.888 3.010 12.823 1.00 77.77 C -ATOM 9436 CD1 ILE A1185 -10.474 4.410 12.602 1.00 85.81 C -ATOM 9437 N ASP A1186 -7.653 -0.374 14.213 1.00 92.76 N -ATOM 9438 CA ASP A1186 -6.364 -0.911 14.642 1.00 93.28 C -ATOM 9439 C ASP A1186 -6.068 -2.247 13.969 1.00 98.87 C -ATOM 9440 O ASP A1186 -4.905 -2.535 13.657 1.00109.98 O -ATOM 9441 CB ASP A1186 -6.284 -0.988 16.181 1.00 94.39 C -ATOM 9442 CG ASP A1186 -6.968 -2.220 16.793 1.00104.89 C -ATOM 9443 OD1 ASP A1186 -7.443 -3.130 16.087 1.00114.33 O -ATOM 9444 OD2 ASP A1186 -7.020 -2.276 18.039 1.00 94.76 O -ATOM 9445 N ILE A1187 -7.099 -3.062 13.711 1.00 88.20 N -ATOM 9446 CA ILE A1187 -6.897 -4.252 12.886 1.00 91.18 C -ATOM 9447 C ILE A1187 -6.399 -3.847 11.505 1.00 94.02 C -ATOM 9448 O ILE A1187 -5.480 -4.465 10.948 1.00 94.22 O -ATOM 9449 CB ILE A1187 -8.192 -5.081 12.793 1.00 82.90 C -ATOM 9450 CG1 ILE A1187 -8.578 -5.654 14.154 1.00 83.67 C -ATOM 9451 CG2 ILE A1187 -8.023 -6.215 11.793 1.00 76.84 C -ATOM 9452 CD1 ILE A1187 -9.870 -6.446 14.127 1.00 71.92 C -ATOM 9453 N LEU A1188 -6.993 -2.792 10.939 1.00 89.50 N -ATOM 9454 CA LEU A1188 -6.574 -2.299 9.631 1.00 84.57 C -ATOM 9455 C LEU A1188 -5.103 -1.907 9.634 1.00 93.64 C -ATOM 9456 O LEU A1188 -4.332 -2.313 8.756 1.00 98.81 O -ATOM 9457 CB LEU A1188 -7.436 -1.102 9.238 1.00 78.84 C -ATOM 9458 CG LEU A1188 -7.860 -1.082 7.779 1.00 82.08 C -ATOM 9459 CD1 LEU A1188 -8.383 -2.461 7.429 1.00 80.71 C -ATOM 9460 CD2 LEU A1188 -8.914 -0.008 7.559 1.00 86.42 C -ATOM 9461 N THR A1189 -4.698 -1.107 10.620 1.00 89.55 N -ATOM 9462 CA THR A1189 -3.327 -0.613 10.643 1.00 93.62 C -ATOM 9463 C THR A1189 -2.331 -1.730 10.934 1.00 97.40 C -ATOM 9464 O THR A1189 -1.206 -1.704 10.420 1.00104.18 O -ATOM 9465 CB THR A1189 -3.203 0.519 11.660 1.00 96.18 C -ATOM 9466 OG1 THR A1189 -3.580 0.044 12.959 1.00105.74 O -ATOM 9467 CG2 THR A1189 -4.109 1.682 11.266 1.00 79.76 C -ATOM 9468 N THR A1190 -2.729 -2.738 11.717 1.00 95.03 N -ATOM 9469 CA THR A1190 -1.839 -3.873 11.949 1.00 95.99 C -ATOM 9470 C THR A1190 -1.679 -4.717 10.690 1.00 99.40 C -ATOM 9471 O THR A1190 -0.582 -5.220 10.407 1.00107.50 O -ATOM 9472 CB THR A1190 -2.360 -4.729 13.103 1.00 92.00 C -ATOM 9473 OG1 THR A1190 -2.462 -3.923 14.284 1.00 97.96 O -ATOM 9474 CG2 THR A1190 -1.417 -5.895 13.367 1.00 91.53 C -ATOM 9475 N CYS A1191 -2.758 -4.889 9.920 1.00100.79 N -ATOM 9476 CA CYS A1191 -2.625 -5.602 8.653 1.00104.47 C -ATOM 9477 C CYS A1191 -1.775 -4.811 7.666 1.00112.36 C -ATOM 9478 O CYS A1191 -1.063 -5.402 6.846 1.00123.41 O -ATOM 9479 CB CYS A1191 -4.001 -5.902 8.054 1.00103.94 C -ATOM 9480 SG CYS A1191 -4.553 -4.699 6.830 1.00105.44 S -ATOM 9481 N ALA A1192 -1.831 -3.478 7.732 1.00111.08 N -ATOM 9482 CA ALA A1192 -0.928 -2.676 6.911 1.00117.23 C -ATOM 9483 C ALA A1192 0.522 -2.867 7.343 1.00123.21 C -ATOM 9484 O ALA A1192 1.418 -2.974 6.497 1.00133.23 O -ATOM 9485 CB ALA A1192 -1.318 -1.200 6.972 1.00107.32 C -ATOM 9486 N ALA A1193 0.773 -2.917 8.655 1.00119.73 N -ATOM 9487 CA ALA A1193 2.138 -3.100 9.144 1.00115.29 C -ATOM 9488 C ALA A1193 2.702 -4.448 8.709 1.00123.99 C -ATOM 9489 O ALA A1193 3.833 -4.532 8.215 1.00132.29 O -ATOM 9490 CB ALA A1193 2.177 -2.963 10.666 1.00116.12 C -ATOM 9491 N ASP A1194 1.922 -5.519 8.877 1.00118.80 N -ATOM 9492 CA ASP A1194 2.339 -6.828 8.383 1.00124.90 C -ATOM 9493 C ASP A1194 2.415 -6.887 6.862 1.00136.40 C -ATOM 9494 O ASP A1194 2.965 -7.855 6.325 1.00144.49 O -ATOM 9495 CB ASP A1194 1.385 -7.912 8.892 1.00127.33 C -ATOM 9496 CG ASP A1194 1.602 -8.240 10.356 1.00119.62 C -ATOM 9497 OD1 ASP A1194 1.587 -7.309 11.189 1.00117.98 O -ATOM 9498 OD2 ASP A1194 1.779 -9.436 10.674 1.00116.92 O -ATOM 9499 N ILE A1195 1.876 -5.881 6.166 1.00154.53 N -ATOM 9500 CA ILE A1195 1.815 -5.808 4.707 1.00159.47 C -ATOM 9501 C ILE A1195 1.069 -7.025 4.167 1.00163.24 C -ATOM 9502 O ILE A1195 1.253 -7.429 3.012 1.00163.37 O -ATOM 9503 CB ILE A1195 3.220 -5.659 4.085 1.00165.85 C -ATOM 9504 CG1 ILE A1195 4.046 -4.662 4.901 1.00155.45 C -ATOM 9505 CG2 ILE A1195 3.130 -5.147 2.646 1.00167.59 C -ATOM 9506 CD1 ILE A1195 5.284 -4.164 4.200 1.00156.25 C -ATOM 9507 N GLN A1196 0.214 -7.619 5.004 1.00151.01 N -ATOM 9508 CA GLN A1196 -0.792 -8.535 4.482 1.00155.40 C -ATOM 9509 C GLN A1196 -1.824 -7.772 3.664 1.00165.02 C -ATOM 9510 O GLN A1196 -2.226 -8.218 2.582 1.00170.44 O -ATOM 9511 CB GLN A1196 -1.456 -9.304 5.625 1.00139.78 C -ATOM 9512 CG GLN A1196 -0.514 -10.240 6.362 1.00135.24 C -ATOM 9513 CD GLN A1196 0.106 -11.281 5.449 1.00133.47 C -ATOM 9514 OE1 GLN A1196 -0.599 -12.048 4.793 1.00118.64 O -ATOM 9515 NE2 GLN A1196 1.432 -11.309 5.401 1.00139.39 N -ATOM 9516 N ARG A1197 -2.256 -6.614 4.170 1.00166.02 N -ATOM 9517 CA ARG A1197 -3.009 -5.616 3.417 1.00167.07 C -ATOM 9518 C ARG A1197 -4.360 -6.134 2.935 1.00174.25 C -ATOM 9519 O ARG A1197 -5.405 -5.595 3.314 1.00171.04 O -ATOM 9520 CB ARG A1197 -2.174 -5.115 2.235 1.00175.91 C -ATOM 9521 CG ARG A1197 -2.673 -3.818 1.630 1.00180.58 C -ATOM 9522 CD ARG A1197 -1.548 -3.074 0.932 1.00183.38 C -ATOM 9523 NE ARG A1197 -0.495 -2.684 1.863 1.00185.81 N -ATOM 9524 CZ ARG A1197 -0.482 -1.546 2.545 1.00189.27 C -ATOM 9525 NH1 ARG A1197 -1.452 -0.655 2.422 1.00189.61 N -ATOM 9526 NH2 ARG A1197 0.530 -1.297 3.372 1.00174.51 N -ATOM 9527 N GLN A1198 -4.353 -7.168 2.093 1.00199.43 N -ATOM 9528 CA GLN A1198 -5.580 -7.743 1.558 1.00186.49 C -ATOM 9529 C GLN A1198 -5.908 -9.091 2.195 1.00173.45 C -ATOM 9530 O GLN A1198 -6.644 -9.891 1.607 1.00168.09 O -ATOM 9531 CB GLN A1198 -5.479 -7.876 0.037 1.00180.50 C -ATOM 9532 CG GLN A1198 -6.821 -7.860 -0.679 1.00173.40 C -ATOM 9533 CD GLN A1198 -6.694 -8.147 -2.159 1.00178.07 C -ATOM 9534 OE1 GLN A1198 -5.655 -7.892 -2.764 1.00199.43 O -ATOM 9535 NE2 GLN A1198 -7.753 -8.687 -2.749 1.00153.96 N -ATOM 9536 N ARG A1199 -5.381 -9.356 3.393 1.00141.56 N -ATOM 9537 CA ARG A1199 -5.636 -10.639 4.040 1.00123.21 C -ATOM 9538 C ARG A1199 -7.109 -10.808 4.393 1.00105.75 C -ATOM 9539 O ARG A1199 -7.619 -11.934 4.395 1.00 96.96 O -ATOM 9540 CB ARG A1199 -4.766 -10.779 5.291 1.00119.03 C -ATOM 9541 CG ARG A1199 -4.712 -12.188 5.870 1.00107.66 C -ATOM 9542 CD ARG A1199 -3.754 -12.260 7.051 1.00103.19 C -ATOM 9543 NE ARG A1199 -3.465 -13.635 7.446 1.00107.83 N -ATOM 9544 CZ ARG A1199 -2.489 -13.991 8.273 1.00107.98 C -ATOM 9545 NH1 ARG A1199 -1.682 -13.094 8.821 1.00100.64 N -ATOM 9546 NH2 ARG A1199 -2.311 -15.281 8.551 1.00 96.49 N -ATOM 9547 N PHE A1200 -7.811 -9.705 4.671 1.00107.01 N -ATOM 9548 CA PHE A1200 -9.193 -9.735 5.137 1.00 97.67 C -ATOM 9549 C PHE A1200 -10.184 -9.259 4.080 1.00 98.27 C -ATOM 9550 O PHE A1200 -11.320 -8.906 4.416 1.00 87.98 O -ATOM 9551 CB PHE A1200 -9.339 -8.890 6.402 1.00 82.23 C -ATOM 9552 CG PHE A1200 -8.506 -9.372 7.552 1.00 79.30 C -ATOM 9553 CD1 PHE A1200 -8.326 -10.727 7.773 1.00 81.57 C -ATOM 9554 CD2 PHE A1200 -7.898 -8.469 8.410 1.00 74.49 C -ATOM 9555 CE1 PHE A1200 -7.558 -11.174 8.833 1.00 79.06 C -ATOM 9556 CE2 PHE A1200 -7.129 -8.909 9.472 1.00 72.90 C -ATOM 9557 CZ PHE A1200 -6.959 -10.263 9.683 1.00 71.90 C -ATOM 9558 N LEU A1201 -9.778 -9.235 2.811 1.00108.77 N -ATOM 9559 CA LEU A1201 -10.643 -8.824 1.709 1.00 98.79 C -ATOM 9560 C LEU A1201 -10.513 -9.843 0.589 1.00 93.28 C -ATOM 9561 O LEU A1201 -9.425 -10.019 0.031 1.00108.97 O -ATOM 9562 CB LEU A1201 -10.279 -7.422 1.213 1.00 90.61 C -ATOM 9563 CG LEU A1201 -11.124 -6.866 0.069 1.00 77.53 C -ATOM 9564 CD1 LEU A1201 -12.603 -7.002 0.374 1.00 88.24 C -ATOM 9565 CD2 LEU A1201 -10.770 -5.414 -0.176 1.00 80.31 C -ATOM 9566 N HIS A1202 -11.616 -10.511 0.260 1.00 78.64 N -ATOM 9567 CA HIS A1202 -11.603 -11.617 -0.689 1.00 81.48 C -ATOM 9568 C HIS A1202 -12.369 -11.293 -1.970 1.00 83.29 C -ATOM 9569 O HIS A1202 -12.987 -12.175 -2.575 1.00 75.78 O -ATOM 9570 CB HIS A1202 -12.156 -12.877 -0.026 1.00 86.36 C -ATOM 9571 CG HIS A1202 -11.454 -13.239 1.244 1.00 88.79 C -ATOM 9572 ND1 HIS A1202 -10.472 -14.205 1.304 1.00 98.00 N -ATOM 9573 CD2 HIS A1202 -11.576 -12.748 2.501 1.00 82.64 C -ATOM 9574 CE1 HIS A1202 -10.029 -14.302 2.545 1.00 92.34 C -ATOM 9575 NE2 HIS A1202 -10.683 -13.429 3.291 1.00 86.12 N -ATOM 9576 N CYS A1203 -12.328 -10.036 -2.392 1.00 81.90 N -ATOM 9577 CA CYS A1203 -12.890 -9.619 -3.669 1.00 80.16 C -ATOM 9578 C CYS A1203 -12.118 -8.387 -4.130 1.00 83.00 C -ATOM 9579 O CYS A1203 -10.989 -8.146 -3.691 1.00 78.33 O -ATOM 9580 CB CYS A1203 -14.401 -9.365 -3.541 1.00 79.57 C -ATOM 9581 SG CYS A1203 -14.808 -7.879 -2.602 1.00 88.52 S -ATOM 9582 N THR A1204 -12.731 -7.596 -5.004 1.00 85.86 N -ATOM 9583 CA THR A1204 -12.088 -6.433 -5.596 1.00 84.23 C -ATOM 9584 C THR A1204 -12.743 -5.153 -5.094 1.00 85.19 C -ATOM 9585 O THR A1204 -13.937 -5.127 -4.781 1.00 87.20 O -ATOM 9586 CB THR A1204 -12.168 -6.494 -7.120 1.00 80.41 C -ATOM 9587 OG1 THR A1204 -11.978 -7.848 -7.543 1.00 76.32 O -ATOM 9588 CG2 THR A1204 -11.092 -5.614 -7.747 1.00 84.36 C -ATOM 9589 N GLU A1205 -11.946 -4.082 -5.027 1.00 82.97 N -ATOM 9590 CA GLU A1205 -12.468 -2.802 -4.560 1.00 82.62 C -ATOM 9591 C GLU A1205 -13.531 -2.255 -5.506 1.00 89.18 C -ATOM 9592 O GLU A1205 -14.507 -1.636 -5.063 1.00 83.41 O -ATOM 9593 CB GLU A1205 -11.324 -1.806 -4.386 1.00 80.01 C -ATOM 9594 CG GLU A1205 -10.238 -2.308 -3.447 1.00 84.64 C -ATOM 9595 CD GLU A1205 -9.283 -1.216 -3.013 1.00 92.09 C -ATOM 9596 OE1 GLU A1205 -9.533 -0.039 -3.349 1.00100.54 O -ATOM 9597 OE2 GLU A1205 -8.283 -1.535 -2.332 1.00 90.20 O -ATOM 9598 N LYS A1206 -13.364 -2.480 -6.813 1.00108.38 N -ATOM 9599 CA LYS A1206 -14.385 -2.076 -7.772 1.00106.70 C -ATOM 9600 C LYS A1206 -15.665 -2.878 -7.615 1.00107.13 C -ATOM 9601 O LYS A1206 -16.730 -2.405 -8.026 1.00109.91 O -ATOM 9602 CB LYS A1206 -13.863 -2.216 -9.200 1.00108.04 C -ATOM 9603 CG LYS A1206 -12.784 -1.218 -9.547 1.00118.26 C -ATOM 9604 CD LYS A1206 -13.305 0.209 -9.482 1.00119.53 C -ATOM 9605 CE LYS A1206 -12.161 1.214 -9.444 1.00122.27 C -ATOM 9606 NZ LYS A1206 -11.272 1.007 -8.262 1.00109.40 N -ATOM 9607 N ASP A1207 -15.589 -4.081 -7.042 1.00 90.01 N -ATOM 9608 CA ASP A1207 -16.809 -4.826 -6.762 1.00 84.51 C -ATOM 9609 C ASP A1207 -17.601 -4.162 -5.641 1.00 87.80 C -ATOM 9610 O ASP A1207 -18.837 -4.185 -5.645 1.00 89.69 O -ATOM 9611 CB ASP A1207 -16.473 -6.274 -6.403 1.00 80.61 C -ATOM 9612 CG ASP A1207 -15.894 -7.047 -7.573 1.00 85.27 C -ATOM 9613 OD1 ASP A1207 -15.528 -6.411 -8.580 1.00 89.19 O -ATOM 9614 OD2 ASP A1207 -15.813 -8.288 -7.489 1.00 84.96 O -ATOM 9615 N LEU A1208 -16.907 -3.553 -4.673 1.00 92.34 N -ATOM 9616 CA LEU A1208 -17.598 -2.968 -3.528 1.00 84.76 C -ATOM 9617 C LEU A1208 -18.040 -1.536 -3.793 1.00 84.42 C -ATOM 9618 O LEU A1208 -19.026 -1.085 -3.204 1.00 92.21 O -ATOM 9619 CB LEU A1208 -16.702 -3.008 -2.282 1.00 86.11 C -ATOM 9620 CG LEU A1208 -16.156 -4.348 -1.773 1.00 82.25 C -ATOM 9621 CD1 LEU A1208 -15.258 -4.085 -0.580 1.00 72.10 C -ATOM 9622 CD2 LEU A1208 -17.278 -5.306 -1.411 1.00 81.70 C -ATOM 9623 N ILE A1209 -17.313 -0.811 -4.651 1.00 88.27 N -ATOM 9624 CA ILE A1209 -17.594 0.613 -4.867 1.00 85.62 C -ATOM 9625 C ILE A1209 -19.080 0.897 -5.081 1.00 92.80 C -ATOM 9626 O ILE A1209 -19.608 1.810 -4.425 1.00102.75 O -ATOM 9627 CB ILE A1209 -16.708 1.161 -5.995 1.00 90.84 C -ATOM 9628 CG1 ILE A1209 -15.274 1.367 -5.496 1.00 95.27 C -ATOM 9629 CG2 ILE A1209 -17.260 2.470 -6.528 1.00 87.09 C -ATOM 9630 CD1 ILE A1209 -14.358 2.033 -6.502 1.00 97.56 C -ATOM 9631 N PRO A1210 -19.816 0.168 -5.936 1.00 91.42 N -ATOM 9632 CA PRO A1210 -21.262 0.448 -6.055 1.00 89.68 C -ATOM 9633 C PRO A1210 -22.007 0.338 -4.734 1.00 93.57 C -ATOM 9634 O PRO A1210 -22.786 1.236 -4.386 1.00 91.00 O -ATOM 9635 CB PRO A1210 -21.738 -0.600 -7.070 1.00 83.24 C -ATOM 9636 CG PRO A1210 -20.531 -0.952 -7.848 1.00 88.32 C -ATOM 9637 CD PRO A1210 -19.394 -0.888 -6.876 1.00 91.44 C -ATOM 9638 N TYR A1211 -21.780 -0.744 -3.985 1.00 93.09 N -ATOM 9639 CA TYR A1211 -22.427 -0.918 -2.689 1.00 81.47 C -ATOM 9640 C TYR A1211 -22.068 0.216 -1.737 1.00 88.39 C -ATOM 9641 O TYR A1211 -22.936 0.982 -1.306 1.00 98.11 O -ATOM 9642 CB TYR A1211 -22.036 -2.266 -2.084 1.00 78.62 C -ATOM 9643 CG TYR A1211 -22.778 -3.450 -2.660 1.00 82.16 C -ATOM 9644 CD1 TYR A1211 -24.063 -3.756 -2.236 1.00 87.04 C -ATOM 9645 CD2 TYR A1211 -22.189 -4.272 -3.613 1.00 82.96 C -ATOM 9646 CE1 TYR A1211 -24.748 -4.841 -2.748 1.00 80.27 C -ATOM 9647 CE2 TYR A1211 -22.867 -5.364 -4.133 1.00 83.06 C -ATOM 9648 CZ TYR A1211 -24.149 -5.642 -3.694 1.00 76.99 C -ATOM 9649 OH TYR A1211 -24.839 -6.719 -4.198 1.00 78.76 O -ATOM 9650 N LEU A1212 -20.781 0.344 -1.405 1.00 85.00 N -ATOM 9651 CA LEU A1212 -20.333 1.353 -0.450 1.00 88.25 C -ATOM 9652 C LEU A1212 -20.616 2.779 -0.907 1.00 96.29 C -ATOM 9653 O LEU A1212 -20.415 3.709 -0.120 1.00 94.25 O -ATOM 9654 CB LEU A1212 -18.832 1.204 -0.183 1.00 93.73 C -ATOM 9655 CG LEU A1212 -18.252 -0.210 -0.089 1.00 91.90 C -ATOM 9656 CD1 LEU A1212 -16.745 -0.159 0.158 1.00 83.69 C -ATOM 9657 CD2 LEU A1212 -18.956 -1.030 0.985 1.00 90.53 C -ATOM 9658 N GLU A1213 -21.069 2.980 -2.148 1.00114.15 N -ATOM 9659 CA GLU A1213 -21.355 4.328 -2.627 1.00120.04 C -ATOM 9660 C GLU A1213 -22.545 4.967 -1.919 1.00114.57 C -ATOM 9661 O GLU A1213 -22.722 6.187 -2.008 1.00115.22 O -ATOM 9662 CB GLU A1213 -21.599 4.289 -4.133 1.00114.14 C -ATOM 9663 CG GLU A1213 -21.451 5.619 -4.834 1.00121.11 C -ATOM 9664 CD GLU A1213 -21.188 5.430 -6.304 1.00124.33 C -ATOM 9665 OE1 GLU A1213 -20.880 4.281 -6.683 1.00120.05 O -ATOM 9666 OE2 GLU A1213 -21.290 6.409 -7.074 1.00128.37 O -ATOM 9667 N LYS A1214 -23.361 4.179 -1.222 1.00106.97 N -ATOM 9668 CA LYS A1214 -24.537 4.689 -0.532 1.00105.98 C -ATOM 9669 C LYS A1214 -24.349 4.799 0.977 1.00101.79 C -ATOM 9670 O LYS A1214 -25.282 5.209 1.675 1.00108.04 O -ATOM 9671 CB LYS A1214 -25.746 3.801 -0.842 1.00107.26 C -ATOM 9672 CG LYS A1214 -25.574 2.355 -0.413 1.00103.48 C -ATOM 9673 CD LYS A1214 -26.476 1.428 -1.215 1.00103.08 C -ATOM 9674 CE LYS A1214 -27.938 1.819 -1.076 1.00111.25 C -ATOM 9675 NZ LYS A1214 -28.835 0.871 -1.790 1.00110.77 N -ATOM 9676 N LEU A1215 -23.174 4.452 1.497 1.00107.68 N -ATOM 9677 CA LEU A1215 -22.926 4.521 2.931 1.00104.67 C -ATOM 9678 C LEU A1215 -22.588 5.944 3.354 1.00107.40 C -ATOM 9679 O LEU A1215 -21.831 6.648 2.678 1.00103.38 O -ATOM 9680 CB LEU A1215 -21.793 3.574 3.325 1.00 91.24 C -ATOM 9681 CG LEU A1215 -22.108 2.090 3.143 1.00 88.65 C -ATOM 9682 CD1 LEU A1215 -20.927 1.238 3.555 1.00 83.32 C -ATOM 9683 CD2 LEU A1215 -23.350 1.713 3.935 1.00 96.77 C -ATOM 9684 N SER A1216 -23.153 6.362 4.487 1.00107.00 N -ATOM 9685 CA SER A1216 -22.968 7.723 4.974 1.00113.02 C -ATOM 9686 C SER A1216 -21.706 7.889 5.808 1.00112.61 C -ATOM 9687 O SER A1216 -21.111 8.973 5.807 1.00106.94 O -ATOM 9688 CB SER A1216 -24.185 8.155 5.796 1.00105.52 C -ATOM 9689 OG SER A1216 -24.061 9.502 6.219 1.00110.14 O -ATOM 9690 N ASP A1217 -21.282 6.845 6.515 1.00123.76 N -ATOM 9691 CA ASP A1217 -20.112 6.931 7.379 1.00127.64 C -ATOM 9692 C ASP A1217 -18.849 6.774 6.540 1.00121.03 C -ATOM 9693 O ASP A1217 -18.651 5.741 5.891 1.00118.47 O -ATOM 9694 CB ASP A1217 -20.183 5.866 8.471 1.00127.66 C -ATOM 9695 CG ASP A1217 -19.533 6.314 9.766 1.00130.82 C -ATOM 9696 OD1 ASP A1217 -18.868 7.373 9.765 1.00136.30 O -ATOM 9697 OD2 ASP A1217 -19.697 5.613 10.788 1.00127.93 O -ATOM 9698 N SER A1218 -17.998 7.801 6.555 1.00111.94 N -ATOM 9699 CA SER A1218 -16.788 7.787 5.737 1.00112.85 C -ATOM 9700 C SER A1218 -15.811 6.718 6.216 1.00108.51 C -ATOM 9701 O SER A1218 -15.299 5.918 5.417 1.00102.64 O -ATOM 9702 CB SER A1218 -16.132 9.168 5.767 1.00112.77 C -ATOM 9703 OG SER A1218 -17.051 10.154 6.212 1.00103.28 O -ATOM 9704 N THR A1219 -15.536 6.700 7.524 1.00106.83 N -ATOM 9705 CA THR A1219 -14.655 5.687 8.093 1.00101.26 C -ATOM 9706 C THR A1219 -15.163 4.282 7.802 1.00100.72 C -ATOM 9707 O THR A1219 -14.362 3.352 7.657 1.00 98.01 O -ATOM 9708 CB THR A1219 -14.516 5.897 9.602 1.00103.21 C -ATOM 9709 OG1 THR A1219 -14.413 7.298 9.885 1.00108.54 O -ATOM 9710 CG2 THR A1219 -13.273 5.194 10.123 1.00100.70 C -ATOM 9711 N LEU A1220 -16.486 4.112 7.697 1.00106.99 N -ATOM 9712 CA LEU A1220 -17.037 2.811 7.332 1.00 95.43 C -ATOM 9713 C LEU A1220 -16.686 2.446 5.895 1.00 96.52 C -ATOM 9714 O LEU A1220 -16.320 1.299 5.614 1.00 91.87 O -ATOM 9715 CB LEU A1220 -18.549 2.801 7.534 1.00 93.26 C -ATOM 9716 CG LEU A1220 -19.183 1.434 7.284 1.00 94.29 C -ATOM 9717 CD1 LEU A1220 -18.517 0.381 8.162 1.00 87.65 C -ATOM 9718 CD2 LEU A1220 -20.688 1.476 7.515 1.00 82.82 C -ATOM 9719 N LYS A1221 -16.792 3.408 4.973 1.00 96.74 N -ATOM 9720 CA LYS A1221 -16.320 3.187 3.609 1.00 94.05 C -ATOM 9721 C LYS A1221 -14.867 2.731 3.599 1.00 98.81 C -ATOM 9722 O LYS A1221 -14.516 1.738 2.948 1.00102.06 O -ATOM 9723 CB LYS A1221 -16.466 4.464 2.779 1.00 90.84 C -ATOM 9724 CG LYS A1221 -17.869 4.800 2.327 1.00 91.96 C -ATOM 9725 CD LYS A1221 -17.817 5.941 1.319 1.00 96.55 C -ATOM 9726 CE LYS A1221 -19.203 6.388 0.894 1.00102.50 C -ATOM 9727 NZ LYS A1221 -19.361 6.365 -0.589 1.00103.53 N -ATOM 9728 N GLU A1222 -14.001 3.463 4.309 1.00 97.63 N -ATOM 9729 CA GLU A1222 -12.577 3.130 4.301 1.00 96.66 C -ATOM 9730 C GLU A1222 -12.340 1.728 4.854 1.00 90.74 C -ATOM 9731 O GLU A1222 -11.721 0.874 4.199 1.00 93.65 O -ATOM 9732 CB GLU A1222 -11.788 4.165 5.109 1.00100.34 C -ATOM 9733 CG GLU A1222 -12.220 5.614 4.903 1.00103.36 C -ATOM 9734 CD GLU A1222 -12.272 6.016 3.441 1.00107.66 C -ATOM 9735 OE1 GLU A1222 -11.291 5.754 2.712 1.00116.54 O -ATOM 9736 OE2 GLU A1222 -13.301 6.589 3.022 1.00108.71 O -ATOM 9737 N THR A1223 -12.849 1.467 6.058 1.00 90.89 N -ATOM 9738 CA THR A1223 -12.599 0.184 6.697 1.00 94.33 C -ATOM 9739 C THR A1223 -13.192 -0.968 5.892 1.00 88.26 C -ATOM 9740 O THR A1223 -12.621 -2.065 5.875 1.00 80.60 O -ATOM 9741 CB THR A1223 -13.131 0.206 8.139 1.00 92.18 C -ATOM 9742 OG1 THR A1223 -12.625 -0.922 8.860 1.00 87.18 O -ATOM 9743 CG2 THR A1223 -14.655 0.192 8.186 1.00 87.48 C -ATOM 9744 N LEU A1224 -14.302 -0.736 5.180 1.00 91.69 N -ATOM 9745 CA LEU A1224 -14.900 -1.806 4.391 1.00 92.58 C -ATOM 9746 C LEU A1224 -14.078 -2.088 3.144 1.00 95.84 C -ATOM 9747 O LEU A1224 -13.723 -3.241 2.870 1.00 87.53 O -ATOM 9748 CB LEU A1224 -16.335 -1.448 4.021 1.00 80.31 C -ATOM 9749 CG LEU A1224 -17.345 -1.779 5.110 1.00 78.89 C -ATOM 9750 CD1 LEU A1224 -18.746 -1.441 4.649 1.00 77.33 C -ATOM 9751 CD2 LEU A1224 -17.238 -3.247 5.479 1.00 76.75 C -ATOM 9752 N LEU A1225 -13.734 -1.047 2.386 1.00100.63 N -ATOM 9753 CA LEU A1225 -12.863 -1.279 1.241 1.00 92.74 C -ATOM 9754 C LEU A1225 -11.509 -1.854 1.654 1.00 96.63 C -ATOM 9755 O LEU A1225 -10.773 -2.352 0.794 1.00 98.69 O -ATOM 9756 CB LEU A1225 -12.686 0.015 0.433 1.00 94.93 C -ATOM 9757 CG LEU A1225 -11.853 1.209 0.916 1.00109.74 C -ATOM 9758 CD1 LEU A1225 -10.376 1.062 0.544 1.00110.55 C -ATOM 9759 CD2 LEU A1225 -12.409 2.518 0.373 1.00110.83 C -ATOM 9760 N ASN A1226 -11.162 -1.798 2.944 1.00 96.76 N -ATOM 9761 CA ASN A1226 -9.911 -2.368 3.438 1.00 91.23 C -ATOM 9762 C ASN A1226 -10.115 -3.709 4.141 1.00 83.99 C -ATOM 9763 O ASN A1226 -9.135 -4.344 4.569 1.00 74.30 O -ATOM 9764 CB ASN A1226 -9.208 -1.387 4.364 1.00 84.19 C -ATOM 9765 CG ASN A1226 -8.529 -0.245 3.606 1.00 91.24 C -ATOM 9766 OD1 ASN A1226 -8.849 0.932 3.779 1.00 95.14 O -ATOM 9767 ND2 ASN A1226 -7.568 -0.604 2.758 1.00 97.36 N -ATOM 9768 N GLY A1227 -11.364 -4.161 4.269 1.00 83.92 N -ATOM 9769 CA GLY A1227 -11.663 -5.559 4.499 1.00 80.37 C -ATOM 9770 C GLY A1227 -12.534 -5.813 5.711 1.00 83.90 C -ATOM 9771 O GLY A1227 -13.145 -6.876 5.802 1.00 83.51 O -ATOM 9772 N VAL A1228 -12.546 -4.890 6.676 1.00 81.13 N -ATOM 9773 CA VAL A1228 -13.171 -5.113 7.980 1.00 76.55 C -ATOM 9774 C VAL A1228 -14.392 -4.214 8.120 1.00 82.97 C -ATOM 9775 O VAL A1228 -14.332 -3.022 7.801 1.00 85.96 O -ATOM 9776 CB VAL A1228 -12.179 -4.860 9.133 1.00 75.98 C -ATOM 9777 CG1 VAL A1228 -11.297 -3.651 8.861 1.00 76.52 C -ATOM 9778 CG2 VAL A1228 -12.944 -4.664 10.424 1.00 76.07 C -ATOM 9779 N GLY A1229 -15.501 -4.786 8.593 1.00 79.86 N -ATOM 9780 CA GLY A1229 -16.712 -4.026 8.852 1.00 79.79 C -ATOM 9781 C GLY A1229 -16.934 -3.840 10.340 1.00 88.20 C -ATOM 9782 O GLY A1229 -16.532 -4.681 11.147 1.00 80.46 O -ATOM 9783 N TYR A1230 -17.568 -2.726 10.704 1.00 90.50 N -ATOM 9784 CA TYR A1230 -17.971 -2.484 12.079 1.00 78.29 C -ATOM 9785 C TYR A1230 -19.469 -2.216 12.156 1.00 84.54 C -ATOM 9786 O TYR A1230 -20.043 -1.526 11.304 1.00 87.22 O -ATOM 9787 CB TYR A1230 -17.156 -1.342 12.722 1.00 71.06 C -ATOM 9788 CG TYR A1230 -17.258 0.073 12.169 1.00 70.31 C -ATOM 9789 CD1 TYR A1230 -18.378 0.865 12.404 1.00 78.13 C -ATOM 9790 CD2 TYR A1230 -16.184 0.650 11.502 1.00 81.89 C -ATOM 9791 CE1 TYR A1230 -18.447 2.170 11.932 1.00 83.61 C -ATOM 9792 CE2 TYR A1230 -16.242 1.954 11.031 1.00 89.53 C -ATOM 9793 CZ TYR A1230 -17.376 2.709 11.248 1.00 90.73 C -ATOM 9794 OH TYR A1230 -17.436 4.003 10.780 1.00 99.57 O -ATOM 9795 N LEU A1231 -20.081 -2.775 13.199 1.00 81.92 N -ATOM 9796 CA LEU A1231 -21.524 -2.740 13.427 1.00 84.66 C -ATOM 9797 C LEU A1231 -21.809 -2.094 14.780 1.00 82.78 C -ATOM 9798 O LEU A1231 -21.666 -2.736 15.827 1.00 76.61 O -ATOM 9799 CB LEU A1231 -22.120 -4.144 13.370 1.00 80.40 C -ATOM 9800 CG LEU A1231 -22.214 -4.784 11.991 1.00 73.07 C -ATOM 9801 CD1 LEU A1231 -22.947 -6.120 12.057 1.00 63.29 C -ATOM 9802 CD2 LEU A1231 -22.915 -3.824 11.055 1.00 81.48 C -ATOM 9803 N HIS A1232 -22.248 -0.838 14.750 1.00 83.18 N -ATOM 9804 CA HIS A1232 -22.611 -0.106 15.952 1.00 84.07 C -ATOM 9805 C HIS A1232 -23.933 0.612 15.723 1.00 89.46 C -ATOM 9806 O HIS A1232 -24.193 1.114 14.628 1.00 97.96 O -ATOM 9807 CB HIS A1232 -21.506 0.881 16.344 1.00 85.38 C -ATOM 9808 CG HIS A1232 -21.406 2.086 15.460 1.00 83.58 C -ATOM 9809 ND1 HIS A1232 -21.851 3.332 15.848 1.00 91.62 N -ATOM 9810 CD2 HIS A1232 -20.886 2.243 14.220 1.00 88.58 C -ATOM 9811 CE1 HIS A1232 -21.620 4.202 14.880 1.00 87.50 C -ATOM 9812 NE2 HIS A1232 -21.036 3.567 13.881 1.00 92.47 N -ATOM 9813 N GLU A1233 -24.764 0.666 16.765 1.00 95.48 N -ATOM 9814 CA GLU A1233 -26.123 1.190 16.662 1.00104.69 C -ATOM 9815 C GLU A1233 -26.168 2.682 16.345 1.00105.68 C -ATOM 9816 O GLU A1233 -27.249 3.277 16.300 1.00112.58 O -ATOM 9817 CB GLU A1233 -26.887 0.913 17.958 1.00104.40 C -ATOM 9818 CG GLU A1233 -28.013 -0.089 17.804 1.00101.86 C -ATOM 9819 CD GLU A1233 -28.415 -0.710 19.124 1.00120.61 C -ATOM 9820 OE1 GLU A1233 -27.750 -0.417 20.143 1.00115.68 O -ATOM 9821 OE2 GLU A1233 -29.390 -1.493 19.141 1.00122.44 O -ATOM 9822 N GLY A1234 -25.005 3.295 16.127 1.00 97.81 N -ATOM 9823 CA GLY A1234 -24.914 4.682 15.730 1.00 98.72 C -ATOM 9824 C GLY A1234 -25.118 4.948 14.257 1.00 99.42 C -ATOM 9825 O GLY A1234 -24.932 6.084 13.813 1.00 95.26 O -ATOM 9826 N LEU A1235 -25.497 3.934 13.479 1.00101.73 N -ATOM 9827 CA LEU A1235 -25.733 4.072 12.047 1.00 96.47 C -ATOM 9828 C LEU A1235 -27.087 3.464 11.690 1.00101.83 C -ATOM 9829 O LEU A1235 -27.783 2.895 12.538 1.00102.71 O -ATOM 9830 CB LEU A1235 -24.597 3.431 11.237 1.00 97.39 C -ATOM 9831 CG LEU A1235 -24.018 2.091 11.707 1.00 92.17 C -ATOM 9832 CD1 LEU A1235 -24.960 0.922 11.427 1.00 94.80 C -ATOM 9833 CD2 LEU A1235 -22.646 1.842 11.093 1.00 82.40 C -ATOM 9834 N SER A1236 -27.454 3.578 10.413 1.00100.72 N -ATOM 9835 CA SER A1236 -28.774 3.185 9.944 1.00100.86 C -ATOM 9836 C SER A1236 -28.913 1.668 9.877 1.00104.38 C -ATOM 9837 O SER A1236 -27.919 0.942 9.809 1.00107.30 O -ATOM 9838 CB SER A1236 -29.040 3.787 8.567 1.00 97.01 C -ATOM 9839 OG SER A1236 -28.846 5.190 8.579 1.00 95.18 O -ATOM 9840 N PRO A1237 -30.148 1.159 9.912 1.00120.63 N -ATOM 9841 CA PRO A1237 -30.345 -0.282 9.688 1.00122.90 C -ATOM 9842 C PRO A1237 -29.964 -0.723 8.288 1.00120.31 C -ATOM 9843 O PRO A1237 -29.586 -1.887 8.096 1.00119.51 O -ATOM 9844 CB PRO A1237 -31.844 -0.476 9.954 1.00123.86 C -ATOM 9845 CG PRO A1237 -32.233 0.683 10.819 1.00121.73 C -ATOM 9846 CD PRO A1237 -31.385 1.827 10.350 1.00124.96 C -ATOM 9847 N MET A1238 -30.062 0.170 7.298 1.00118.44 N -ATOM 9848 CA MET A1238 -29.622 -0.166 5.947 1.00122.18 C -ATOM 9849 C MET A1238 -28.125 -0.442 5.917 1.00108.04 C -ATOM 9850 O MET A1238 -27.674 -1.406 5.288 1.00102.68 O -ATOM 9851 CB MET A1238 -29.986 0.963 4.980 1.00125.01 C -ATOM 9852 CG MET A1238 -29.566 0.729 3.532 1.00131.18 C -ATOM 9853 SD MET A1238 -27.977 1.478 3.100 1.00133.72 S -ATOM 9854 CE MET A1238 -28.282 3.195 3.513 1.00129.45 C -ATOM 9855 N GLU A1239 -27.340 0.388 6.603 1.00105.75 N -ATOM 9856 CA GLU A1239 -25.905 0.141 6.682 1.00100.10 C -ATOM 9857 C GLU A1239 -25.615 -1.168 7.406 1.00 96.42 C -ATOM 9858 O GLU A1239 -24.703 -1.911 7.022 1.00102.90 O -ATOM 9859 CB GLU A1239 -25.219 1.317 7.376 1.00 90.00 C -ATOM 9860 CG GLU A1239 -25.846 2.659 7.029 1.00 95.93 C -ATOM 9861 CD GLU A1239 -24.955 3.836 7.372 1.00 98.80 C -ATOM 9862 OE1 GLU A1239 -23.928 4.026 6.688 1.00108.54 O -ATOM 9863 OE2 GLU A1239 -25.280 4.571 8.327 1.00100.39 O -ATOM 9864 N ARG A1240 -26.400 -1.482 8.440 1.00 97.84 N -ATOM 9865 CA ARG A1240 -26.194 -2.726 9.176 1.00 95.90 C -ATOM 9866 C ARG A1240 -26.454 -3.939 8.293 1.00 93.22 C -ATOM 9867 O ARG A1240 -25.651 -4.879 8.260 1.00 84.24 O -ATOM 9868 CB ARG A1240 -27.090 -2.760 10.415 1.00102.31 C -ATOM 9869 CG ARG A1240 -26.382 -2.392 11.707 1.00 90.50 C -ATOM 9870 CD ARG A1240 -27.273 -2.636 12.907 1.00 90.70 C -ATOM 9871 NE ARG A1240 -28.373 -1.683 12.976 1.00106.13 N -ATOM 9872 CZ ARG A1240 -29.447 -1.838 13.738 1.00112.54 C -ATOM 9873 NH1 ARG A1240 -29.606 -2.911 14.496 1.00104.03 N -ATOM 9874 NH2 ARG A1240 -30.388 -0.897 13.734 1.00111.17 N -ATOM 9875 N ARG A1241 -27.581 -3.940 7.573 1.00109.90 N -ATOM 9876 CA ARG A1241 -27.875 -5.069 6.696 1.00111.01 C -ATOM 9877 C ARG A1241 -26.891 -5.144 5.536 1.00107.87 C -ATOM 9878 O ARG A1241 -26.564 -6.245 5.080 1.00106.86 O -ATOM 9879 CB ARG A1241 -29.313 -4.997 6.178 1.00118.25 C -ATOM 9880 CG ARG A1241 -29.637 -3.761 5.363 1.00123.91 C -ATOM 9881 CD ARG A1241 -31.048 -3.810 4.807 1.00129.07 C -ATOM 9882 NE ARG A1241 -31.982 -4.435 5.736 1.00147.51 N -ATOM 9883 CZ ARG A1241 -32.528 -3.826 6.780 1.00146.10 C -ATOM 9884 NH1 ARG A1241 -32.237 -2.570 7.078 1.00139.39 N -ATOM 9885 NH2 ARG A1241 -33.385 -4.495 7.546 1.00142.23 N -ATOM 9886 N LEU A1242 -26.377 -4.000 5.073 1.00102.41 N -ATOM 9887 CA LEU A1242 -25.363 -4.021 4.023 1.00100.41 C -ATOM 9888 C LEU A1242 -24.078 -4.676 4.515 1.00 94.96 C -ATOM 9889 O LEU A1242 -23.493 -5.519 3.822 1.00 95.68 O -ATOM 9890 CB LEU A1242 -25.084 -2.601 3.527 1.00 98.57 C -ATOM 9891 CG LEU A1242 -24.315 -2.528 2.205 1.00104.58 C -ATOM 9892 CD1 LEU A1242 -25.087 -3.256 1.113 1.00101.19 C -ATOM 9893 CD2 LEU A1242 -24.038 -1.089 1.797 1.00 98.54 C -ATOM 9894 N VAL A1243 -23.621 -4.296 5.712 1.00 88.56 N -ATOM 9895 CA VAL A1243 -22.402 -4.881 6.262 1.00 82.98 C -ATOM 9896 C VAL A1243 -22.592 -6.371 6.525 1.00 84.91 C -ATOM 9897 O VAL A1243 -21.692 -7.180 6.260 1.00 81.89 O -ATOM 9898 CB VAL A1243 -21.970 -4.128 7.534 1.00 83.75 C -ATOM 9899 CG1 VAL A1243 -20.778 -4.816 8.180 1.00 86.01 C -ATOM 9900 CG2 VAL A1243 -21.630 -2.680 7.208 1.00 81.14 C -ATOM 9901 N GLU A1244 -23.764 -6.762 7.037 1.00 90.19 N -ATOM 9902 CA GLU A1244 -24.030 -8.182 7.260 1.00 86.31 C -ATOM 9903 C GLU A1244 -24.038 -8.953 5.945 1.00 84.24 C -ATOM 9904 O GLU A1244 -23.508 -10.070 5.867 1.00 78.68 O -ATOM 9905 CB GLU A1244 -25.358 -8.363 8.003 1.00 90.40 C -ATOM 9906 CG GLU A1244 -25.365 -7.822 9.433 1.00 90.21 C -ATOM 9907 CD GLU A1244 -26.673 -8.093 10.170 1.00 93.34 C -ATOM 9908 OE1 GLU A1244 -27.325 -9.120 9.881 1.00 92.41 O -ATOM 9909 OE2 GLU A1244 -27.049 -7.278 11.042 1.00 86.23 O -ATOM 9910 N GLN A1245 -24.630 -8.369 4.898 1.00 84.82 N -ATOM 9911 CA GLN A1245 -24.655 -9.011 3.588 1.00 82.47 C -ATOM 9912 C GLN A1245 -23.243 -9.201 3.050 1.00 90.94 C -ATOM 9913 O GLN A1245 -22.882 -10.289 2.583 1.00 90.44 O -ATOM 9914 CB GLN A1245 -25.494 -8.172 2.624 1.00 79.45 C -ATOM 9915 CG GLN A1245 -26.007 -8.921 1.409 1.00 81.13 C -ATOM 9916 CD GLN A1245 -26.983 -8.091 0.588 1.00 90.14 C -ATOM 9917 OE1 GLN A1245 -27.120 -6.883 0.800 1.00 86.66 O -ATOM 9918 NE2 GLN A1245 -27.668 -8.737 -0.352 1.00 93.07 N -ATOM 9919 N LEU A1246 -22.426 -8.146 3.115 1.00 85.04 N -ATOM 9920 CA LEU A1246 -21.054 -8.245 2.633 1.00 76.98 C -ATOM 9921 C LEU A1246 -20.259 -9.272 3.431 1.00 80.49 C -ATOM 9922 O LEU A1246 -19.425 -9.992 2.869 1.00 89.64 O -ATOM 9923 CB LEU A1246 -20.377 -6.876 2.689 1.00 81.90 C -ATOM 9924 CG LEU A1246 -20.905 -5.831 1.705 1.00 82.86 C -ATOM 9925 CD1 LEU A1246 -19.980 -4.621 1.662 1.00 82.45 C -ATOM 9926 CD2 LEU A1246 -21.074 -6.438 0.317 1.00 72.63 C -ATOM 9927 N PHE A1247 -20.504 -9.360 4.741 1.00 81.67 N -ATOM 9928 CA PHE A1247 -19.786 -10.333 5.560 1.00 80.58 C -ATOM 9929 C PHE A1247 -20.183 -11.757 5.195 1.00 77.09 C -ATOM 9930 O PHE A1247 -19.322 -12.627 5.017 1.00 76.95 O -ATOM 9931 CB PHE A1247 -20.047 -10.069 7.043 1.00 78.24 C -ATOM 9932 CG PHE A1247 -19.316 -11.009 7.966 1.00 76.48 C -ATOM 9933 CD1 PHE A1247 -19.859 -12.243 8.303 1.00 71.63 C -ATOM 9934 CD2 PHE A1247 -18.086 -10.656 8.499 1.00 72.78 C -ATOM 9935 CE1 PHE A1247 -19.185 -13.107 9.151 1.00 72.21 C -ATOM 9936 CE2 PHE A1247 -17.410 -11.515 9.348 1.00 73.62 C -ATOM 9937 CZ PHE A1247 -17.963 -12.740 9.678 1.00 76.07 C -ATOM 9938 N SER A1248 -21.484 -12.023 5.102 1.00 80.54 N -ATOM 9939 CA SER A1248 -21.925 -13.368 4.757 1.00 84.12 C -ATOM 9940 C SER A1248 -21.588 -13.730 3.319 1.00 85.24 C -ATOM 9941 O SER A1248 -21.562 -14.919 2.983 1.00 87.87 O -ATOM 9942 CB SER A1248 -23.428 -13.512 5.001 1.00 89.03 C -ATOM 9943 OG SER A1248 -23.719 -13.533 6.390 1.00 81.07 O -ATOM 9944 N SER A1249 -21.329 -12.738 2.464 1.00 85.77 N -ATOM 9945 CA SER A1249 -20.955 -13.039 1.086 1.00 90.96 C -ATOM 9946 C SER A1249 -19.567 -13.658 1.004 1.00 90.95 C -ATOM 9947 O SER A1249 -19.310 -14.487 0.125 1.00102.47 O -ATOM 9948 CB SER A1249 -21.015 -11.770 0.233 1.00 95.78 C -ATOM 9949 OG SER A1249 -19.976 -10.864 0.576 1.00 87.67 O -ATOM 9950 N GLY A1250 -18.672 -13.282 1.913 1.00 83.45 N -ATOM 9951 CA GLY A1250 -17.279 -13.671 1.853 1.00 79.91 C -ATOM 9952 C GLY A1250 -16.354 -12.550 1.442 1.00 83.21 C -ATOM 9953 O GLY A1250 -15.129 -12.717 1.514 1.00 79.84 O -ATOM 9954 N ALA A1251 -16.900 -11.413 1.007 1.00 83.05 N -ATOM 9955 CA ALA A1251 -16.059 -10.284 0.626 1.00 81.59 C -ATOM 9956 C ALA A1251 -15.403 -9.662 1.848 1.00 75.74 C -ATOM 9957 O ALA A1251 -14.200 -9.379 1.846 1.00 76.82 O -ATOM 9958 CB ALA A1251 -16.888 -9.244 -0.126 1.00 86.32 C -ATOM 9959 N ILE A1252 -16.182 -9.439 2.898 1.00 82.59 N -ATOM 9960 CA ILE A1252 -15.664 -8.941 4.164 1.00 79.85 C -ATOM 9961 C ILE A1252 -15.347 -10.144 5.042 1.00 73.50 C -ATOM 9962 O ILE A1252 -16.228 -10.964 5.329 1.00 62.42 O -ATOM 9963 CB ILE A1252 -16.672 -7.999 4.840 1.00 78.91 C -ATOM 9964 CG1 ILE A1252 -16.948 -6.792 3.939 1.00 85.12 C -ATOM 9965 CG2 ILE A1252 -16.167 -7.544 6.198 1.00 78.13 C -ATOM 9966 CD1 ILE A1252 -15.713 -5.976 3.610 1.00 81.62 C -ATOM 9967 N GLN A1253 -14.082 -10.265 5.454 1.00 78.34 N -ATOM 9968 CA GLN A1253 -13.698 -11.424 6.251 1.00 80.03 C -ATOM 9969 C GLN A1253 -14.028 -11.238 7.725 1.00 72.23 C -ATOM 9970 O GLN A1253 -14.465 -12.187 8.384 1.00 71.70 O -ATOM 9971 CB GLN A1253 -12.209 -11.734 6.095 1.00 76.99 C -ATOM 9972 CG GLN A1253 -11.794 -12.965 6.905 1.00 79.11 C -ATOM 9973 CD GLN A1253 -10.312 -13.269 6.835 1.00 79.43 C -ATOM 9974 OE1 GLN A1253 -9.657 -12.986 5.838 1.00 84.78 O -ATOM 9975 NE2 GLN A1253 -9.778 -13.855 7.902 1.00 81.88 N -ATOM 9976 N VAL A1254 -13.821 -10.041 8.269 1.00 62.63 N -ATOM 9977 CA VAL A1254 -13.963 -9.827 9.704 1.00 76.47 C -ATOM 9978 C VAL A1254 -14.950 -8.694 9.971 1.00 83.01 C -ATOM 9979 O VAL A1254 -15.003 -7.697 9.233 1.00 80.90 O -ATOM 9980 CB VAL A1254 -12.599 -9.551 10.378 1.00 70.79 C -ATOM 9981 CG1 VAL A1254 -11.536 -10.508 9.840 1.00 70.72 C -ATOM 9982 CG2 VAL A1254 -12.169 -8.117 10.197 1.00 57.51 C -ATOM 9983 N VAL A1255 -15.749 -8.866 11.027 1.00 77.96 N -ATOM 9984 CA VAL A1255 -16.661 -7.826 11.488 1.00 73.93 C -ATOM 9985 C VAL A1255 -16.513 -7.660 13.000 1.00 70.60 C -ATOM 9986 O VAL A1255 -16.452 -8.646 13.746 1.00 66.28 O -ATOM 9987 CB VAL A1255 -18.125 -8.116 11.090 1.00 74.22 C -ATOM 9988 CG1 VAL A1255 -18.665 -9.371 11.776 1.00 72.68 C -ATOM 9989 CG2 VAL A1255 -19.007 -6.906 11.378 1.00 70.48 C -ATOM 9990 N VAL A1256 -16.413 -6.407 13.438 1.00 67.05 N -ATOM 9991 CA VAL A1256 -16.366 -6.041 14.847 1.00 69.77 C -ATOM 9992 C VAL A1256 -17.696 -5.390 15.197 1.00 79.42 C -ATOM 9993 O VAL A1256 -18.142 -4.462 14.512 1.00 82.69 O -ATOM 9994 CB VAL A1256 -15.180 -5.106 15.154 1.00 73.85 C -ATOM 9995 CG1 VAL A1256 -15.125 -3.940 14.179 1.00 78.91 C -ATOM 9996 CG2 VAL A1256 -15.248 -4.606 16.590 1.00 74.34 C -ATOM 9997 N ALA A1257 -18.329 -5.881 16.255 1.00 88.19 N -ATOM 9998 CA ALA A1257 -19.691 -5.492 16.586 1.00 85.82 C -ATOM 9999 C ALA A1257 -19.794 -5.028 18.032 1.00 85.91 C -ATOM 10000 O ALA A1257 -19.101 -5.534 18.923 1.00 82.21 O -ATOM 10001 CB ALA A1257 -20.666 -6.649 16.347 1.00 76.63 C -ATOM 10002 N SER A1258 -20.678 -4.056 18.246 1.00 81.63 N -ATOM 10003 CA SER A1258 -21.065 -3.661 19.591 1.00 76.06 C -ATOM 10004 C SER A1258 -21.805 -4.804 20.279 1.00 76.71 C -ATOM 10005 O SER A1258 -22.400 -5.669 19.628 1.00 76.07 O -ATOM 10006 CB SER A1258 -21.946 -2.411 19.542 1.00 72.30 C -ATOM 10007 OG SER A1258 -22.670 -2.245 20.748 1.00 84.53 O -ATOM 10008 N ARG A1259 -21.756 -4.811 21.615 1.00 79.62 N -ATOM 10009 CA ARG A1259 -22.402 -5.887 22.362 1.00 72.26 C -ATOM 10010 C ARG A1259 -23.916 -5.843 22.194 1.00 74.30 C -ATOM 10011 O ARG A1259 -24.567 -6.891 22.096 1.00 67.85 O -ATOM 10012 CB ARG A1259 -22.032 -5.816 23.843 1.00 64.42 C -ATOM 10013 CG ARG A1259 -22.793 -6.838 24.688 1.00 77.67 C -ATOM 10014 CD ARG A1259 -22.538 -6.704 26.180 1.00 70.99 C -ATOM 10015 NE ARG A1259 -23.499 -5.839 26.856 1.00 65.74 N -ATOM 10016 CZ ARG A1259 -23.336 -4.535 27.038 1.00 72.69 C -ATOM 10017 NH1 ARG A1259 -22.282 -3.895 26.552 1.00 73.39 N -ATOM 10018 NH2 ARG A1259 -24.247 -3.857 27.731 1.00 75.45 N -ATOM 10019 N SER A1260 -24.492 -4.641 22.143 1.00 70.71 N -ATOM 10020 CA SER A1260 -25.938 -4.506 22.015 1.00 75.83 C -ATOM 10021 C SER A1260 -26.478 -5.113 20.726 1.00 79.79 C -ATOM 10022 O SER A1260 -27.700 -5.237 20.584 1.00 85.03 O -ATOM 10023 CB SER A1260 -26.329 -3.029 22.106 1.00 80.21 C -ATOM 10024 OG SER A1260 -25.381 -2.211 21.446 1.00 77.43 O -ATOM 10025 N LEU A1261 -25.609 -5.505 19.795 1.00 83.38 N -ATOM 10026 CA LEU A1261 -26.030 -6.067 18.520 1.00 80.85 C -ATOM 10027 C LEU A1261 -25.845 -7.578 18.454 1.00 83.73 C -ATOM 10028 O LEU A1261 -26.076 -8.173 17.396 1.00 86.02 O -ATOM 10029 CB LEU A1261 -25.277 -5.392 17.371 1.00 74.74 C -ATOM 10030 CG LEU A1261 -25.805 -4.058 16.830 1.00 76.39 C -ATOM 10031 CD1 LEU A1261 -25.910 -2.987 17.907 1.00 72.85 C -ATOM 10032 CD2 LEU A1261 -24.914 -3.573 15.695 1.00 84.22 C -ATOM 10033 N CYS A1262 -25.445 -8.215 19.558 1.00 79.76 N -ATOM 10034 CA CYS A1262 -25.269 -9.663 19.569 1.00 77.39 C -ATOM 10035 C CYS A1262 -26.588 -10.424 19.495 1.00 82.60 C -ATOM 10036 O CYS A1262 -26.568 -11.643 19.285 1.00 86.46 O -ATOM 10037 CB CYS A1262 -24.491 -10.085 20.817 1.00 77.99 C -ATOM 10038 SG CYS A1262 -25.397 -9.849 22.359 1.00 73.62 S -ATOM 10039 N TRP A1263 -27.722 -9.741 19.658 1.00 81.50 N -ATOM 10040 CA TRP A1263 -29.041 -10.344 19.493 1.00 92.10 C -ATOM 10041 C TRP A1263 -29.627 -10.141 18.097 1.00 96.37 C -ATOM 10042 O TRP A1263 -30.223 -11.070 17.543 1.00 90.02 O -ATOM 10043 CB TRP A1263 -30.014 -9.795 20.545 1.00 83.94 C -ATOM 10044 CG TRP A1263 -29.553 -10.043 21.949 1.00 85.17 C -ATOM 10045 CD1 TRP A1263 -28.936 -9.150 22.781 1.00 86.97 C -ATOM 10046 CD2 TRP A1263 -29.661 -11.268 22.689 1.00 86.13 C -ATOM 10047 NE1 TRP A1263 -28.653 -9.743 23.990 1.00 74.15 N -ATOM 10048 CE2 TRP A1263 -29.087 -11.042 23.959 1.00 77.06 C -ATOM 10049 CE3 TRP A1263 -30.185 -12.534 22.402 1.00 81.77 C -ATOM 10050 CZ2 TRP A1263 -29.023 -12.033 24.936 1.00 78.85 C -ATOM 10051 CZ3 TRP A1263 -30.122 -13.514 23.378 1.00 75.97 C -ATOM 10052 CH2 TRP A1263 -29.543 -13.259 24.626 1.00 81.72 C -ATOM 10053 N GLY A1264 -29.462 -8.963 17.497 1.00 93.48 N -ATOM 10054 CA GLY A1264 -30.058 -8.712 16.197 1.00 97.96 C -ATOM 10055 C GLY A1264 -29.106 -8.672 15.018 1.00107.96 C -ATOM 10056 O GLY A1264 -29.059 -7.674 14.290 1.00107.70 O -ATOM 10057 N MET A1265 -28.350 -9.749 14.808 1.00102.60 N -ATOM 10058 CA MET A1265 -27.509 -9.889 13.626 1.00 93.64 C -ATOM 10059 C MET A1265 -27.557 -11.333 13.155 1.00 94.10 C -ATOM 10060 O MET A1265 -27.306 -12.256 13.938 1.00 87.82 O -ATOM 10061 CB MET A1265 -26.061 -9.454 13.901 1.00 84.98 C -ATOM 10062 CG MET A1265 -25.371 -10.160 15.061 1.00 92.03 C -ATOM 10063 SD MET A1265 -23.618 -9.722 15.199 1.00 92.11 S -ATOM 10064 CE MET A1265 -23.720 -7.935 15.182 1.00 78.23 C -ATOM 10065 N ASN A1266 -27.903 -11.526 11.882 1.00 96.37 N -ATOM 10066 CA ASN A1266 -27.959 -12.859 11.285 1.00 97.48 C -ATOM 10067 C ASN A1266 -26.671 -13.097 10.506 1.00 92.77 C -ATOM 10068 O ASN A1266 -26.624 -13.032 9.278 1.00 95.56 O -ATOM 10069 CB ASN A1266 -29.195 -13.006 10.405 1.00 93.34 C -ATOM 10070 CG ASN A1266 -30.275 -13.843 11.062 1.00110.15 C -ATOM 10071 OD1 ASN A1266 -31.138 -13.322 11.769 1.00125.79 O -ATOM 10072 ND2 ASN A1266 -30.222 -15.151 10.841 1.00104.60 N -ATOM 10073 N VAL A1267 -25.614 -13.388 11.257 1.00 95.26 N -ATOM 10074 CA VAL A1267 -24.261 -13.493 10.729 1.00 78.98 C -ATOM 10075 C VAL A1267 -23.541 -14.603 11.481 1.00 72.32 C -ATOM 10076 O VAL A1267 -23.569 -14.639 12.715 1.00 82.85 O -ATOM 10077 CB VAL A1267 -23.508 -12.155 10.861 1.00 76.03 C -ATOM 10078 CG1 VAL A1267 -22.024 -12.383 10.927 1.00 82.67 C -ATOM 10079 CG2 VAL A1267 -23.857 -11.234 9.698 1.00 82.48 C -ATOM 10080 N ALA A1268 -22.912 -15.515 10.745 1.00 70.83 N -ATOM 10081 CA ALA A1268 -22.156 -16.612 11.333 1.00 74.96 C -ATOM 10082 C ALA A1268 -20.693 -16.519 10.918 1.00 85.83 C -ATOM 10083 O ALA A1268 -20.382 -16.187 9.768 1.00 84.10 O -ATOM 10084 CB ALA A1268 -22.733 -17.966 10.919 1.00 68.86 C -ATOM 10085 N ALA A1269 -19.797 -16.814 11.855 1.00 78.54 N -ATOM 10086 CA ALA A1269 -18.367 -16.812 11.588 1.00 78.72 C -ATOM 10087 C ALA A1269 -17.777 -18.171 11.941 1.00 78.63 C -ATOM 10088 O ALA A1269 -18.476 -19.087 12.384 1.00 83.15 O -ATOM 10089 CB ALA A1269 -17.650 -15.700 12.363 1.00 71.36 C -ATOM 10090 N HIS A1270 -16.471 -18.294 11.718 1.00 83.87 N -ATOM 10091 CA HIS A1270 -15.701 -19.448 12.155 1.00 86.68 C -ATOM 10092 C HIS A1270 -15.058 -19.207 13.509 1.00 78.00 C -ATOM 10093 O HIS A1270 -14.866 -20.155 14.280 1.00 76.96 O -ATOM 10094 CB HIS A1270 -14.625 -19.779 11.114 1.00 84.27 C -ATOM 10095 CG HIS A1270 -13.729 -20.917 11.495 1.00 85.70 C -ATOM 10096 ND1 HIS A1270 -12.374 -20.761 11.697 1.00 86.49 N -ATOM 10097 CD2 HIS A1270 -13.990 -22.230 11.699 1.00 92.00 C -ATOM 10098 CE1 HIS A1270 -11.840 -21.927 12.013 1.00 93.93 C -ATOM 10099 NE2 HIS A1270 -12.799 -22.836 12.020 1.00 97.06 N -ATOM 10100 N LEU A1271 -14.747 -17.951 13.816 1.00 69.70 N -ATOM 10101 CA LEU A1271 -14.109 -17.571 15.067 1.00 72.17 C -ATOM 10102 C LEU A1271 -14.808 -16.349 15.641 1.00 77.83 C -ATOM 10103 O LEU A1271 -14.919 -15.313 14.972 1.00 73.24 O -ATOM 10104 CB LEU A1271 -12.619 -17.277 14.861 1.00 80.22 C -ATOM 10105 CG LEU A1271 -11.875 -16.556 15.987 1.00 71.72 C -ATOM 10106 CD1 LEU A1271 -11.711 -17.450 17.209 1.00 72.53 C -ATOM 10107 CD2 LEU A1271 -10.528 -16.067 15.490 1.00 78.50 C -ATOM 10108 N VAL A1272 -15.270 -16.479 16.881 1.00 74.19 N -ATOM 10109 CA VAL A1272 -15.871 -15.382 17.632 1.00 69.52 C -ATOM 10110 C VAL A1272 -14.927 -15.012 18.768 1.00 68.43 C -ATOM 10111 O VAL A1272 -14.627 -15.837 19.641 1.00 68.95 O -ATOM 10112 CB VAL A1272 -17.269 -15.740 18.160 1.00 72.65 C -ATOM 10113 CG1 VAL A1272 -17.726 -14.714 19.190 1.00 61.96 C -ATOM 10114 CG2 VAL A1272 -18.259 -15.799 17.005 1.00 71.84 C -ATOM 10115 N ILE A1273 -14.451 -13.773 18.741 1.00 66.21 N -ATOM 10116 CA ILE A1273 -13.594 -13.211 19.774 1.00 64.60 C -ATOM 10117 C ILE A1273 -14.437 -12.249 20.595 1.00 66.83 C -ATOM 10118 O ILE A1273 -15.244 -11.493 20.045 1.00 64.12 O -ATOM 10119 CB ILE A1273 -12.372 -12.497 19.163 1.00 68.13 C -ATOM 10120 CG1 ILE A1273 -11.629 -13.436 18.208 1.00 68.83 C -ATOM 10121 CG2 ILE A1273 -11.439 -11.985 20.250 1.00 70.83 C -ATOM 10122 CD1 ILE A1273 -10.437 -12.805 17.531 1.00 66.98 C -ATOM 10123 N ILE A1274 -14.279 -12.300 21.912 1.00 73.96 N -ATOM 10124 CA ILE A1274 -14.992 -11.412 22.822 1.00 69.93 C -ATOM 10125 C ILE A1274 -13.957 -10.582 23.563 1.00 60.37 C -ATOM 10126 O ILE A1274 -12.968 -11.130 24.062 1.00 66.02 O -ATOM 10127 CB ILE A1274 -15.880 -12.196 23.807 1.00 62.43 C -ATOM 10128 CG1 ILE A1274 -16.624 -13.321 23.076 1.00 69.66 C -ATOM 10129 CG2 ILE A1274 -16.876 -11.263 24.477 1.00 59.17 C -ATOM 10130 CD1 ILE A1274 -17.552 -14.149 23.959 1.00 65.67 C -ATOM 10131 N MET A1275 -14.173 -9.266 23.627 1.00 54.31 N -ATOM 10132 CA MET A1275 -13.279 -8.395 24.374 1.00 65.49 C -ATOM 10133 C MET A1275 -13.880 -8.015 25.725 1.00 83.72 C -ATOM 10134 O MET A1275 -15.101 -7.886 25.873 1.00 86.03 O -ATOM 10135 CB MET A1275 -12.962 -7.120 23.592 1.00 59.91 C -ATOM 10136 CG MET A1275 -12.167 -7.354 22.327 1.00 69.91 C -ATOM 10137 SD MET A1275 -10.792 -6.197 22.129 1.00 67.35 S -ATOM 10138 CE MET A1275 -11.649 -4.623 22.034 1.00 53.68 C -ATOM 10139 N ASP A1276 -12.996 -7.867 26.719 1.00 78.81 N -ATOM 10140 CA ASP A1276 -13.306 -7.243 28.003 1.00 79.30 C -ATOM 10141 C ASP A1276 -14.336 -8.019 28.815 1.00 79.76 C -ATOM 10142 O ASP A1276 -14.074 -8.380 29.969 1.00 81.79 O -ATOM 10143 CB ASP A1276 -13.798 -5.809 27.798 1.00 82.43 C -ATOM 10144 CG ASP A1276 -13.713 -4.983 29.066 1.00 77.47 C -ATOM 10145 OD1 ASP A1276 -12.967 -5.390 29.989 1.00 64.22 O -ATOM 10146 OD2 ASP A1276 -14.394 -3.935 29.138 1.00 73.50 O -ATOM 10147 N THR A1277 -15.506 -8.271 28.216 1.00 70.48 N -ATOM 10148 CA THR A1277 -16.670 -8.863 28.888 1.00 67.63 C -ATOM 10149 C THR A1277 -17.124 -8.036 30.091 1.00 62.23 C -ATOM 10150 O THR A1277 -17.697 -8.570 31.041 1.00 65.36 O -ATOM 10151 CB THR A1277 -16.422 -10.318 29.306 1.00 60.36 C -ATOM 10152 OG1 THR A1277 -15.771 -10.359 30.584 1.00 63.33 O -ATOM 10153 CG2 THR A1277 -15.574 -11.049 28.263 1.00 58.46 C -ATOM 10154 N GLN A1278 -16.887 -6.727 30.056 1.00 56.54 N -ATOM 10155 CA GLN A1278 -17.376 -5.819 31.082 1.00 54.93 C -ATOM 10156 C GLN A1278 -17.866 -4.543 30.416 1.00 61.39 C -ATOM 10157 O GLN A1278 -17.382 -4.160 29.348 1.00 66.58 O -ATOM 10158 CB GLN A1278 -16.299 -5.464 32.118 1.00 62.63 C -ATOM 10159 CG GLN A1278 -15.856 -6.593 33.038 1.00 62.80 C -ATOM 10160 CD GLN A1278 -15.059 -6.070 34.230 1.00 72.31 C -ATOM 10161 OE1 GLN A1278 -15.205 -4.910 34.628 1.00 65.41 O -ATOM 10162 NE2 GLN A1278 -14.209 -6.922 34.798 1.00 75.46 N -ATOM 10163 N TYR A1279 -18.826 -3.881 31.061 1.00 67.66 N -ATOM 10164 CA TYR A1279 -19.325 -2.600 30.575 1.00 70.10 C -ATOM 10165 C TYR A1279 -19.571 -1.670 31.754 1.00 66.70 C -ATOM 10166 O TYR A1279 -19.883 -2.116 32.859 1.00 70.45 O -ATOM 10167 CB TYR A1279 -20.604 -2.762 29.734 1.00 69.97 C -ATOM 10168 CG TYR A1279 -21.846 -3.159 30.506 1.00 68.48 C -ATOM 10169 CD1 TYR A1279 -22.166 -4.498 30.709 1.00 67.46 C -ATOM 10170 CD2 TYR A1279 -22.712 -2.195 31.008 1.00 67.58 C -ATOM 10171 CE1 TYR A1279 -23.306 -4.865 31.406 1.00 67.28 C -ATOM 10172 CE2 TYR A1279 -23.851 -2.550 31.706 1.00 70.00 C -ATOM 10173 CZ TYR A1279 -24.147 -3.885 31.903 1.00 73.70 C -ATOM 10174 OH TYR A1279 -25.288 -4.231 32.602 1.00 74.46 O -ATOM 10175 N TYR A1280 -19.438 -0.369 31.508 1.00 66.49 N -ATOM 10176 CA TYR A1280 -19.478 0.617 32.583 1.00 67.50 C -ATOM 10177 C TYR A1280 -20.915 0.995 32.921 1.00 80.97 C -ATOM 10178 O TYR A1280 -21.667 1.461 32.055 1.00 83.96 O -ATOM 10179 CB TYR A1280 -18.683 1.858 32.190 1.00 74.22 C -ATOM 10180 CG TYR A1280 -18.678 2.954 33.233 1.00 74.90 C -ATOM 10181 CD1 TYR A1280 -17.908 2.847 34.385 1.00 74.05 C -ATOM 10182 CD2 TYR A1280 -19.426 4.104 33.055 1.00 80.78 C -ATOM 10183 CE1 TYR A1280 -17.892 3.855 35.331 1.00 75.28 C -ATOM 10184 CE2 TYR A1280 -19.415 5.119 33.990 1.00 83.36 C -ATOM 10185 CZ TYR A1280 -18.649 4.990 35.126 1.00 79.71 C -ATOM 10186 OH TYR A1280 -18.644 6.001 36.060 1.00 84.26 O -ATOM 10187 N ASN A1281 -21.290 0.790 34.186 1.00 83.58 N -ATOM 10188 CA ASN A1281 -22.532 1.297 34.755 1.00 71.39 C -ATOM 10189 C ASN A1281 -22.190 2.541 35.569 1.00 67.38 C -ATOM 10190 O ASN A1281 -21.508 2.453 36.597 1.00 74.01 O -ATOM 10191 CB ASN A1281 -23.208 0.235 35.620 1.00 68.50 C -ATOM 10192 CG ASN A1281 -24.425 0.765 36.363 1.00 70.50 C -ATOM 10193 OD1 ASN A1281 -24.946 1.835 36.046 1.00 75.56 O -ATOM 10194 ND2 ASN A1281 -24.886 0.009 37.356 1.00 69.15 N -ATOM 10195 N GLY A1282 -22.652 3.694 35.097 1.00 71.20 N -ATOM 10196 CA GLY A1282 -22.452 4.964 35.755 1.00 76.95 C -ATOM 10197 C GLY A1282 -23.459 5.288 36.833 1.00 86.87 C -ATOM 10198 O GLY A1282 -23.418 6.389 37.392 1.00 92.52 O -ATOM 10199 N LYS A1283 -24.382 4.372 37.128 1.00 81.62 N -ATOM 10200 CA LYS A1283 -25.260 4.556 38.274 1.00 78.15 C -ATOM 10201 C LYS A1283 -24.590 4.112 39.565 1.00 79.98 C -ATOM 10202 O LYS A1283 -24.916 4.629 40.638 1.00 82.23 O -ATOM 10203 CB LYS A1283 -26.575 3.806 38.060 1.00 75.66 C -ATOM 10204 CG LYS A1283 -27.659 4.636 37.382 1.00 80.77 C -ATOM 10205 CD LYS A1283 -28.416 3.837 36.329 1.00 85.59 C -ATOM 10206 CE LYS A1283 -28.862 2.484 36.860 1.00 84.54 C -ATOM 10207 NZ LYS A1283 -29.550 1.671 35.814 1.00 90.16 N -ATOM 10208 N ILE A1284 -23.656 3.170 39.484 1.00 77.11 N -ATOM 10209 CA ILE A1284 -22.809 2.804 40.608 1.00 76.60 C -ATOM 10210 C ILE A1284 -21.368 3.239 40.375 1.00 76.88 C -ATOM 10211 O ILE A1284 -20.487 2.952 41.196 1.00 74.66 O -ATOM 10212 CB ILE A1284 -22.901 1.296 40.900 1.00 73.35 C -ATOM 10213 CG1 ILE A1284 -22.566 0.476 39.653 1.00 66.33 C -ATOM 10214 CG2 ILE A1284 -24.279 0.947 41.419 1.00 78.62 C -ATOM 10215 CD1 ILE A1284 -22.812 -1.014 39.817 1.00 55.84 C -ATOM 10216 N HIS A1285 -21.118 3.958 39.279 1.00 83.84 N -ATOM 10217 CA HIS A1285 -19.788 4.458 38.916 1.00 80.88 C -ATOM 10218 C HIS A1285 -18.753 3.335 38.954 1.00 69.27 C -ATOM 10219 O HIS A1285 -17.702 3.435 39.594 1.00 74.37 O -ATOM 10220 CB HIS A1285 -19.376 5.624 39.820 1.00 88.96 C -ATOM 10221 CG HIS A1285 -20.184 6.872 39.615 1.00 98.03 C -ATOM 10222 ND1 HIS A1285 -19.609 8.095 39.340 1.00100.42 N -ATOM 10223 CD2 HIS A1285 -21.522 7.086 39.643 1.00100.51 C -ATOM 10224 CE1 HIS A1285 -20.555 9.009 39.213 1.00103.42 C -ATOM 10225 NE2 HIS A1285 -21.726 8.422 39.390 1.00106.87 N -ATOM 10226 N ALA A1286 -19.069 2.239 38.270 1.00 67.42 N -ATOM 10227 CA ALA A1286 -18.188 1.078 38.269 1.00 71.62 C -ATOM 10228 C ALA A1286 -18.419 0.283 36.991 1.00 72.35 C -ATOM 10229 O ALA A1286 -19.160 0.702 36.100 1.00 73.03 O -ATOM 10230 CB ALA A1286 -18.405 0.212 39.512 1.00 71.59 C -ATOM 10231 N TYR A1287 -17.760 -0.865 36.899 1.00 74.21 N -ATOM 10232 CA TYR A1287 -17.849 -1.729 35.731 1.00 68.41 C -ATOM 10233 C TYR A1287 -18.502 -3.044 36.131 1.00 67.16 C -ATOM 10234 O TYR A1287 -18.141 -3.641 37.153 1.00 67.73 O -ATOM 10235 CB TYR A1287 -16.467 -1.970 35.111 1.00 69.85 C -ATOM 10236 CG TYR A1287 -15.924 -0.791 34.319 1.00 68.77 C -ATOM 10237 CD1 TYR A1287 -15.420 0.334 34.963 1.00 64.77 C -ATOM 10238 CD2 TYR A1287 -15.912 -0.806 32.925 1.00 69.11 C -ATOM 10239 CE1 TYR A1287 -14.920 1.413 34.242 1.00 73.00 C -ATOM 10240 CE2 TYR A1287 -15.415 0.271 32.193 1.00 61.84 C -ATOM 10241 CZ TYR A1287 -14.921 1.378 32.856 1.00 70.24 C -ATOM 10242 OH TYR A1287 -14.429 2.453 32.138 1.00 64.32 O -ATOM 10243 N VAL A1288 -19.465 -3.481 35.326 1.00 69.04 N -ATOM 10244 CA VAL A1288 -20.265 -4.672 35.569 1.00 68.89 C -ATOM 10245 C VAL A1288 -19.854 -5.744 34.574 1.00 61.84 C -ATOM 10246 O VAL A1288 -19.604 -5.450 33.397 1.00 67.41 O -ATOM 10247 CB VAL A1288 -21.766 -4.353 35.431 1.00 59.06 C -ATOM 10248 CG1 VAL A1288 -22.612 -5.579 35.726 1.00 64.31 C -ATOM 10249 CG2 VAL A1288 -22.139 -3.189 36.330 1.00 76.84 C -ATOM 10250 N ASP A1289 -19.788 -6.986 35.044 1.00 59.88 N -ATOM 10251 CA ASP A1289 -19.589 -8.108 34.145 1.00 59.62 C -ATOM 10252 C ASP A1289 -20.776 -8.228 33.189 1.00 70.21 C -ATOM 10253 O ASP A1289 -21.889 -7.776 33.477 1.00 72.41 O -ATOM 10254 CB ASP A1289 -19.419 -9.408 34.935 1.00 62.30 C -ATOM 10255 CG ASP A1289 -18.690 -9.200 36.251 1.00 74.22 C -ATOM 10256 OD1 ASP A1289 -17.971 -8.183 36.380 1.00 77.88 O -ATOM 10257 OD2 ASP A1289 -18.837 -10.055 37.153 1.00 67.92 O -ATOM 10258 N TYR A1290 -20.518 -8.833 32.029 1.00 68.64 N -ATOM 10259 CA TYR A1290 -21.575 -9.123 31.070 1.00 67.75 C -ATOM 10260 C TYR A1290 -22.584 -10.103 31.670 1.00 69.08 C -ATOM 10261 O TYR A1290 -22.230 -10.945 32.502 1.00 73.65 O -ATOM 10262 CB TYR A1290 -20.997 -9.728 29.788 1.00 70.52 C -ATOM 10263 CG TYR A1290 -20.384 -8.759 28.791 1.00 66.13 C -ATOM 10264 CD1 TYR A1290 -20.319 -7.393 29.051 1.00 66.25 C -ATOM 10265 CD2 TYR A1290 -19.882 -9.219 27.574 1.00 56.07 C -ATOM 10266 CE1 TYR A1290 -19.759 -6.513 28.130 1.00 58.75 C -ATOM 10267 CE2 TYR A1290 -19.323 -8.348 26.650 1.00 50.41 C -ATOM 10268 CZ TYR A1290 -19.265 -6.999 26.934 1.00 54.27 C -ATOM 10269 OH TYR A1290 -18.711 -6.138 26.018 1.00 58.24 O -ATOM 10270 N PRO A1291 -23.852 -10.015 31.272 1.00 69.24 N -ATOM 10271 CA PRO A1291 -24.768 -11.135 31.517 1.00 69.51 C -ATOM 10272 C PRO A1291 -24.303 -12.369 30.757 1.00 71.85 C -ATOM 10273 O PRO A1291 -23.826 -12.277 29.623 1.00 80.50 O -ATOM 10274 CB PRO A1291 -26.118 -10.622 30.996 1.00 63.42 C -ATOM 10275 CG PRO A1291 -25.791 -9.451 30.131 1.00 66.71 C -ATOM 10276 CD PRO A1291 -24.536 -8.852 30.686 1.00 72.07 C -ATOM 10277 N ILE A1292 -24.426 -13.530 31.406 1.00 72.83 N -ATOM 10278 CA ILE A1292 -23.951 -14.783 30.823 1.00 77.34 C -ATOM 10279 C ILE A1292 -24.675 -15.091 29.516 1.00 82.77 C -ATOM 10280 O ILE A1292 -24.107 -15.712 28.606 1.00 82.49 O -ATOM 10281 CB ILE A1292 -24.114 -15.917 31.857 1.00 76.87 C -ATOM 10282 CG1 ILE A1292 -23.783 -17.285 31.254 1.00 73.77 C -ATOM 10283 CG2 ILE A1292 -25.511 -15.895 32.454 1.00 88.07 C -ATOM 10284 CD1 ILE A1292 -22.301 -17.580 31.192 1.00 77.25 C -ATOM 10285 N TYR A1293 -25.924 -14.643 29.390 1.00 91.57 N -ATOM 10286 CA TYR A1293 -26.711 -14.948 28.201 1.00 98.13 C -ATOM 10287 C TYR A1293 -26.126 -14.276 26.964 1.00 92.63 C -ATOM 10288 O TYR A1293 -26.085 -14.878 25.883 1.00 96.80 O -ATOM 10289 CB TYR A1293 -28.162 -14.521 28.428 1.00105.26 C -ATOM 10290 CG TYR A1293 -28.588 -14.652 29.878 1.00109.28 C -ATOM 10291 CD1 TYR A1293 -29.003 -15.875 30.396 1.00108.95 C -ATOM 10292 CD2 TYR A1293 -28.553 -13.556 30.735 1.00107.67 C -ATOM 10293 CE1 TYR A1293 -29.379 -15.999 31.722 1.00104.41 C -ATOM 10294 CE2 TYR A1293 -28.926 -13.671 32.061 1.00101.85 C -ATOM 10295 CZ TYR A1293 -29.338 -14.894 32.548 1.00107.51 C -ATOM 10296 OH TYR A1293 -29.710 -15.010 33.866 1.00123.73 O -ATOM 10297 N ASP A1294 -25.649 -13.037 27.108 1.00 71.12 N -ATOM 10298 CA ASP A1294 -25.059 -12.333 25.974 1.00 74.53 C -ATOM 10299 C ASP A1294 -23.806 -13.042 25.474 1.00 77.76 C -ATOM 10300 O ASP A1294 -23.644 -13.265 24.267 1.00 78.97 O -ATOM 10301 CB ASP A1294 -24.732 -10.890 26.356 1.00 70.42 C -ATOM 10302 CG ASP A1294 -25.966 -10.077 26.665 1.00 71.91 C -ATOM 10303 OD1 ASP A1294 -27.009 -10.684 26.985 1.00 78.46 O -ATOM 10304 OD2 ASP A1294 -25.892 -8.832 26.582 1.00 74.88 O -ATOM 10305 N VAL A1295 -22.899 -13.395 26.390 1.00 77.18 N -ATOM 10306 CA VAL A1295 -21.657 -14.031 25.966 1.00 72.88 C -ATOM 10307 C VAL A1295 -21.934 -15.428 25.426 1.00 70.24 C -ATOM 10308 O VAL A1295 -21.229 -15.898 24.528 1.00 82.53 O -ATOM 10309 CB VAL A1295 -20.614 -14.048 27.107 1.00 63.24 C -ATOM 10310 CG1 VAL A1295 -20.540 -12.690 27.794 1.00 50.72 C -ATOM 10311 CG2 VAL A1295 -20.902 -15.151 28.110 1.00 65.61 C -ATOM 10312 N LEU A1296 -22.978 -16.100 25.918 1.00 65.31 N -ATOM 10313 CA LEU A1296 -23.317 -17.405 25.358 1.00 74.81 C -ATOM 10314 C LEU A1296 -23.891 -17.271 23.950 1.00 75.08 C -ATOM 10315 O LEU A1296 -23.627 -18.115 23.085 1.00 73.17 O -ATOM 10316 CB LEU A1296 -24.291 -18.139 26.280 1.00 85.75 C -ATOM 10317 CG LEU A1296 -23.657 -19.115 27.273 1.00 72.05 C -ATOM 10318 CD1 LEU A1296 -24.726 -19.784 28.114 1.00 72.75 C -ATOM 10319 CD2 LEU A1296 -22.843 -20.159 26.529 1.00 82.26 C -ATOM 10320 N GLN A1297 -24.663 -16.209 23.695 1.00 76.97 N -ATOM 10321 CA GLN A1297 -25.133 -15.945 22.335 1.00 77.80 C -ATOM 10322 C GLN A1297 -23.961 -15.634 21.405 1.00 78.72 C -ATOM 10323 O GLN A1297 -23.900 -16.128 20.266 1.00 82.21 O -ATOM 10324 CB GLN A1297 -26.141 -14.791 22.351 1.00 78.10 C -ATOM 10325 CG GLN A1297 -26.762 -14.448 20.998 1.00 79.45 C -ATOM 10326 CD GLN A1297 -27.827 -15.435 20.564 1.00 76.15 C -ATOM 10327 OE1 GLN A1297 -27.649 -16.172 19.595 1.00 92.57 O -ATOM 10328 NE2 GLN A1297 -28.947 -15.444 21.271 1.00 92.81 N -ATOM 10329 N MET A1298 -23.017 -14.817 21.878 1.00 75.35 N -ATOM 10330 CA MET A1298 -21.819 -14.541 21.094 1.00 60.89 C -ATOM 10331 C MET A1298 -21.079 -15.830 20.773 1.00 58.66 C -ATOM 10332 O MET A1298 -20.710 -16.074 19.622 1.00 72.92 O -ATOM 10333 CB MET A1298 -20.912 -13.566 21.840 1.00 58.71 C -ATOM 10334 CG MET A1298 -21.567 -12.238 22.191 1.00 68.16 C -ATOM 10335 SD MET A1298 -20.438 -11.195 23.138 1.00 97.44 S -ATOM 10336 CE MET A1298 -21.553 -9.997 23.869 1.00 57.05 C -ATOM 10337 N VAL A1299 -20.875 -16.683 21.777 1.00 67.92 N -ATOM 10338 CA VAL A1299 -20.160 -17.933 21.543 1.00 66.38 C -ATOM 10339 C VAL A1299 -20.913 -18.801 20.544 1.00 77.88 C -ATOM 10340 O VAL A1299 -20.308 -19.438 19.674 1.00 81.67 O -ATOM 10341 CB VAL A1299 -19.914 -18.669 22.874 1.00 73.45 C -ATOM 10342 CG1 VAL A1299 -19.346 -20.055 22.619 1.00 69.49 C -ATOM 10343 CG2 VAL A1299 -18.965 -17.866 23.750 1.00 77.99 C -ATOM 10344 N GLY A1300 -22.245 -18.824 20.634 1.00 79.27 N -ATOM 10345 CA GLY A1300 -23.037 -19.572 19.672 1.00 86.56 C -ATOM 10346 C GLY A1300 -22.943 -19.040 18.257 1.00 82.30 C -ATOM 10347 O GLY A1300 -23.183 -19.790 17.304 1.00 84.97 O -ATOM 10348 N HIS A1301 -22.613 -17.755 18.100 1.00 76.41 N -ATOM 10349 CA HIS A1301 -22.369 -17.196 16.769 1.00 72.58 C -ATOM 10350 C HIS A1301 -21.166 -17.814 16.057 1.00 78.64 C -ATOM 10351 O HIS A1301 -20.972 -17.544 14.866 1.00 80.22 O -ATOM 10352 CB HIS A1301 -22.165 -15.683 16.852 1.00 64.99 C -ATOM 10353 CG HIS A1301 -23.437 -14.897 16.820 1.00 77.23 C -ATOM 10354 ND1 HIS A1301 -23.460 -13.519 16.824 1.00 79.26 N -ATOM 10355 CD2 HIS A1301 -24.731 -15.295 16.780 1.00 82.46 C -ATOM 10356 CE1 HIS A1301 -24.713 -13.101 16.789 1.00 82.49 C -ATOM 10357 NE2 HIS A1301 -25.504 -14.159 16.762 1.00 88.46 N -ATOM 10358 N ALA A1302 -20.357 -18.625 16.741 1.00 88.89 N -ATOM 10359 CA ALA A1302 -19.146 -19.183 16.151 1.00 76.76 C -ATOM 10360 C ALA A1302 -19.371 -20.493 15.411 1.00 92.95 C -ATOM 10361 O ALA A1302 -18.530 -20.873 14.589 1.00111.84 O -ATOM 10362 CB ALA A1302 -18.084 -19.405 17.230 1.00 81.12 C -ATOM 10363 N ASN A1303 -20.463 -21.197 15.672 1.00 98.55 N -ATOM 10364 CA ASN A1303 -20.703 -22.499 15.062 1.00119.38 C -ATOM 10365 C ASN A1303 -21.613 -22.332 13.852 1.00123.96 C -ATOM 10366 O ASN A1303 -22.821 -22.122 14.001 1.00122.39 O -ATOM 10367 CB ASN A1303 -21.309 -23.468 16.072 1.00128.42 C -ATOM 10368 CG ASN A1303 -20.402 -23.708 17.257 1.00135.67 C -ATOM 10369 OD1 ASN A1303 -20.526 -23.049 18.287 1.00137.63 O -ATOM 10370 ND2 ASN A1303 -19.480 -24.654 17.116 1.00124.87 N -ATOM 10371 N ARG A1304 -21.033 -22.429 12.657 1.00120.35 N -ATOM 10372 CA ARG A1304 -21.808 -22.522 11.426 1.00113.48 C -ATOM 10373 C ARG A1304 -21.490 -23.852 10.752 1.00120.12 C -ATOM 10374 O ARG A1304 -20.307 -24.162 10.521 1.00122.44 O -ATOM 10375 CB ARG A1304 -21.526 -21.333 10.490 1.00107.09 C -ATOM 10376 CG ARG A1304 -20.211 -21.379 9.726 1.00106.56 C -ATOM 10377 CD ARG A1304 -19.664 -19.999 9.386 1.00100.50 C -ATOM 10378 NE ARG A1304 -18.269 -20.078 8.964 1.00101.63 N -ATOM 10379 CZ ARG A1304 -17.837 -19.868 7.726 1.00108.29 C -ATOM 10380 NH1 ARG A1304 -18.661 -19.504 6.758 1.00116.35 N -ATOM 10381 NH2 ARG A1304 -16.545 -20.027 7.455 1.00103.64 N -ATOM 10382 N PRO A1305 -22.483 -24.694 10.475 1.00126.34 N -ATOM 10383 CA PRO A1305 -22.225 -25.952 9.762 1.00128.74 C -ATOM 10384 C PRO A1305 -22.252 -25.831 8.247 1.00133.98 C -ATOM 10385 O PRO A1305 -22.245 -26.861 7.567 1.00126.32 O -ATOM 10386 CB PRO A1305 -23.368 -26.852 10.254 1.00116.76 C -ATOM 10387 CG PRO A1305 -24.456 -25.909 10.732 1.00120.33 C -ATOM 10388 CD PRO A1305 -23.914 -24.502 10.743 1.00121.44 C -ATOM 10389 N LEU A1306 -22.282 -24.608 7.715 1.00141.53 N -ATOM 10390 CA LEU A1306 -22.278 -24.421 6.269 1.00153.13 C -ATOM 10391 C LEU A1306 -20.964 -24.890 5.659 1.00152.10 C -ATOM 10392 O LEU A1306 -20.954 -25.589 4.639 1.00151.02 O -ATOM 10393 CB LEU A1306 -22.528 -22.950 5.924 1.00153.58 C -ATOM 10394 CG LEU A1306 -23.832 -22.294 6.389 1.00156.38 C -ATOM 10395 CD1 LEU A1306 -23.622 -21.486 7.657 1.00134.51 C -ATOM 10396 CD2 LEU A1306 -24.415 -21.420 5.289 1.00169.04 C -ATOM 10397 N GLN A1307 -19.842 -24.515 6.270 1.00142.01 N -ATOM 10398 CA GLN A1307 -18.547 -24.739 5.642 1.00140.00 C -ATOM 10399 C GLN A1307 -17.561 -25.434 6.574 1.00134.91 C -ATOM 10400 O GLN A1307 -16.986 -26.467 6.217 1.00132.72 O -ATOM 10401 CB GLN A1307 -17.970 -23.406 5.156 1.00144.82 C -ATOM 10402 CG GLN A1307 -19.003 -22.497 4.496 1.00146.34 C -ATOM 10403 CD GLN A1307 -18.386 -21.451 3.590 1.00158.71 C -ATOM 10404 OE1 GLN A1307 -17.167 -21.391 3.426 1.00155.88 O -ATOM 10405 NE2 GLN A1307 -19.231 -20.619 2.989 1.00159.93 N -ATOM 10406 N ASP A1308 -17.367 -24.886 7.770 1.00132.63 N -ATOM 10407 CA ASP A1308 -16.294 -25.336 8.644 1.00127.01 C -ATOM 10408 C ASP A1308 -16.629 -26.665 9.309 1.00128.03 C -ATOM 10409 O ASP A1308 -17.793 -26.981 9.577 1.00124.65 O -ATOM 10410 CB ASP A1308 -16.008 -24.292 9.721 1.00113.97 C -ATOM 10411 CG ASP A1308 -16.302 -22.888 9.252 1.00115.12 C -ATOM 10412 OD1 ASP A1308 -17.489 -22.577 9.037 1.00120.40 O -ATOM 10413 OD2 ASP A1308 -15.354 -22.098 9.091 1.00106.90 O -ATOM 10414 N ASP A1309 -15.584 -27.444 9.576 1.00124.36 N -ATOM 10415 CA ASP A1309 -15.687 -28.656 10.374 1.00128.77 C -ATOM 10416 C ASP A1309 -15.562 -28.384 11.866 1.00124.87 C -ATOM 10417 O ASP A1309 -15.603 -29.330 12.660 1.00120.58 O -ATOM 10418 CB ASP A1309 -14.616 -29.667 9.947 1.00132.14 C -ATOM 10419 CG ASP A1309 -15.160 -30.745 9.029 1.00142.09 C -ATOM 10420 OD1 ASP A1309 -16.316 -30.617 8.574 1.00146.70 O -ATOM 10421 OD2 ASP A1309 -14.432 -31.726 8.769 1.00146.43 O -ATOM 10422 N GLU A1310 -15.408 -27.123 12.263 1.00122.26 N -ATOM 10423 CA GLU A1310 -15.242 -26.781 13.668 1.00118.24 C -ATOM 10424 C GLU A1310 -15.617 -25.321 13.869 1.00113.35 C -ATOM 10425 O GLU A1310 -15.689 -24.539 12.917 1.00111.14 O -ATOM 10426 CB GLU A1310 -13.807 -27.040 14.149 1.00114.31 C -ATOM 10427 CG GLU A1310 -12.757 -26.113 13.545 1.00113.91 C -ATOM 10428 CD GLU A1310 -12.409 -26.469 12.111 1.00122.84 C -ATOM 10429 OE1 GLU A1310 -12.500 -27.664 11.755 1.00133.00 O -ATOM 10430 OE2 GLU A1310 -12.047 -25.554 11.340 1.00115.81 O -ATOM 10431 N GLY A1311 -15.863 -24.970 15.122 1.00108.66 N -ATOM 10432 CA GLY A1311 -16.135 -23.594 15.507 1.00107.24 C -ATOM 10433 C GLY A1311 -15.156 -23.160 16.580 1.00101.55 C -ATOM 10434 O GLY A1311 -14.828 -23.937 17.477 1.00102.64 O -ATOM 10435 N ARG A1312 -14.684 -21.923 16.477 1.00 89.72 N -ATOM 10436 CA ARG A1312 -13.656 -21.426 17.377 1.00 83.22 C -ATOM 10437 C ARG A1312 -14.109 -20.127 18.019 1.00 79.88 C -ATOM 10438 O ARG A1312 -14.659 -19.248 17.351 1.00 76.84 O -ATOM 10439 CB ARG A1312 -12.331 -21.212 16.644 1.00 82.36 C -ATOM 10440 CG ARG A1312 -11.869 -22.431 15.876 1.00 93.35 C -ATOM 10441 CD ARG A1312 -10.551 -22.964 16.398 1.00 96.95 C -ATOM 10442 NE ARG A1312 -10.124 -24.128 15.631 1.00108.42 N -ATOM 10443 CZ ARG A1312 -9.527 -24.066 14.448 1.00104.70 C -ATOM 10444 NH1 ARG A1312 -9.254 -22.906 13.871 1.00 93.30 N -ATOM 10445 NH2 ARG A1312 -9.197 -25.195 13.827 1.00109.43 N -ATOM 10446 N CYS A1313 -13.872 -20.014 19.322 1.00 75.75 N -ATOM 10447 CA CYS A1313 -14.228 -18.827 20.080 1.00 68.63 C -ATOM 10448 C CYS A1313 -13.154 -18.588 21.127 1.00 71.69 C -ATOM 10449 O CYS A1313 -12.710 -19.533 21.787 1.00 70.48 O -ATOM 10450 CB CYS A1313 -15.603 -18.986 20.744 1.00 70.09 C -ATOM 10451 SG CYS A1313 -15.987 -17.743 22.004 1.00 73.64 S -ATOM 10452 N VAL A1314 -12.725 -17.334 21.263 1.00 70.83 N -ATOM 10453 CA VAL A1314 -11.803 -16.943 22.326 1.00 67.27 C -ATOM 10454 C VAL A1314 -12.383 -15.747 23.073 1.00 71.82 C -ATOM 10455 O VAL A1314 -12.835 -14.773 22.457 1.00 69.59 O -ATOM 10456 CB VAL A1314 -10.380 -16.639 21.807 1.00 65.47 C -ATOM 10457 CG1 VAL A1314 -9.816 -17.838 21.061 1.00 66.11 C -ATOM 10458 CG2 VAL A1314 -10.345 -15.397 20.934 1.00 72.98 C -ATOM 10459 N ILE A1315 -12.380 -15.836 24.399 1.00 73.10 N -ATOM 10460 CA ILE A1315 -12.885 -14.795 25.283 1.00 70.22 C -ATOM 10461 C ILE A1315 -11.698 -14.183 26.012 1.00 64.01 C -ATOM 10462 O ILE A1315 -10.895 -14.906 26.616 1.00 60.87 O -ATOM 10463 CB ILE A1315 -13.911 -15.368 26.275 1.00 76.79 C -ATOM 10464 CG1 ILE A1315 -14.906 -16.258 25.534 1.00 77.21 C -ATOM 10465 CG2 ILE A1315 -14.633 -14.256 27.024 1.00 62.71 C -ATOM 10466 CD1 ILE A1315 -15.762 -17.075 26.453 1.00 76.30 C -ATOM 10467 N MET A1316 -11.580 -12.860 25.948 1.00 59.66 N -ATOM 10468 CA MET A1316 -10.510 -12.124 26.604 1.00 63.14 C -ATOM 10469 C MET A1316 -11.147 -11.336 27.738 1.00 67.04 C -ATOM 10470 O MET A1316 -11.957 -10.435 27.492 1.00 61.22 O -ATOM 10471 CB MET A1316 -9.801 -11.201 25.618 1.00 71.16 C -ATOM 10472 CG MET A1316 -9.382 -11.877 24.329 1.00 68.97 C -ATOM 10473 SD MET A1316 -8.733 -10.708 23.120 1.00 74.91 S -ATOM 10474 CE MET A1316 -8.095 -11.846 21.892 1.00 71.03 C -ATOM 10475 N CYS A1317 -10.789 -11.682 28.974 1.00 68.43 N -ATOM 10476 CA CYS A1317 -11.422 -11.129 30.161 1.00 61.58 C -ATOM 10477 C CYS A1317 -10.376 -10.874 31.231 1.00 60.70 C -ATOM 10478 O CYS A1317 -9.330 -11.528 31.266 1.00 64.35 O -ATOM 10479 CB CYS A1317 -12.494 -12.074 30.720 1.00 60.73 C -ATOM 10480 SG CYS A1317 -11.926 -13.787 30.930 1.00 56.99 S -ATOM 10481 N GLN A1318 -10.671 -9.910 32.102 1.00 67.32 N -ATOM 10482 CA GLN A1318 -9.890 -9.735 33.317 1.00 62.67 C -ATOM 10483 C GLN A1318 -9.765 -11.073 34.042 1.00 62.90 C -ATOM 10484 O GLN A1318 -10.666 -11.920 33.996 1.00 67.08 O -ATOM 10485 CB GLN A1318 -10.552 -8.697 34.229 1.00 61.62 C -ATOM 10486 CG GLN A1318 -9.785 -8.355 35.493 1.00 64.89 C -ATOM 10487 CD GLN A1318 -10.419 -7.197 36.248 1.00 67.06 C -ATOM 10488 OE1 GLN A1318 -11.604 -6.905 36.073 1.00 63.88 O -ATOM 10489 NE2 GLN A1318 -9.629 -6.523 37.082 1.00 67.01 N -ATOM 10490 N GLY A1319 -8.617 -11.265 34.695 1.00 62.89 N -ATOM 10491 CA GLY A1319 -8.364 -12.514 35.397 1.00 62.88 C -ATOM 10492 C GLY A1319 -9.406 -12.826 36.454 1.00 68.64 C -ATOM 10493 O GLY A1319 -9.849 -13.973 36.576 1.00 73.55 O -ATOM 10494 N SER A1320 -9.817 -11.811 37.227 1.00 64.21 N -ATOM 10495 CA SER A1320 -10.847 -11.999 38.246 1.00 56.49 C -ATOM 10496 C SER A1320 -12.022 -12.821 37.739 1.00 63.26 C -ATOM 10497 O SER A1320 -12.627 -13.578 38.506 1.00 62.16 O -ATOM 10498 CB SER A1320 -11.344 -10.646 38.740 1.00 59.58 C -ATOM 10499 OG SER A1320 -11.798 -9.868 37.653 1.00 57.78 O -ATOM 10500 N LYS A1321 -12.341 -12.723 36.452 1.00 74.48 N -ATOM 10501 CA LYS A1321 -13.529 -13.390 35.948 1.00 68.49 C -ATOM 10502 C LYS A1321 -13.251 -14.727 35.277 1.00 71.24 C -ATOM 10503 O LYS A1321 -14.168 -15.559 35.198 1.00 76.42 O -ATOM 10504 CB LYS A1321 -14.260 -12.466 34.977 1.00 57.88 C -ATOM 10505 CG LYS A1321 -14.461 -11.074 35.544 1.00 55.50 C -ATOM 10506 CD LYS A1321 -15.289 -11.129 36.822 1.00 66.09 C -ATOM 10507 CE LYS A1321 -15.239 -9.823 37.599 1.00 65.82 C -ATOM 10508 NZ LYS A1321 -15.652 -8.648 36.779 1.00 64.34 N -ATOM 10509 N LYS A1322 -12.008 -14.966 34.848 1.00 64.22 N -ATOM 10510 CA LYS A1322 -11.647 -16.099 33.999 1.00 75.30 C -ATOM 10511 C LYS A1322 -12.308 -17.401 34.434 1.00 83.57 C -ATOM 10512 O LYS A1322 -13.200 -17.897 33.733 1.00 91.84 O -ATOM 10513 CB LYS A1322 -10.125 -16.269 33.960 1.00 78.67 C -ATOM 10514 CG LYS A1322 -9.665 -17.535 33.245 1.00 80.64 C -ATOM 10515 CD LYS A1322 -8.140 -17.635 33.198 1.00 82.73 C -ATOM 10516 CE LYS A1322 -7.675 -19.048 32.831 1.00 81.75 C -ATOM 10517 NZ LYS A1322 -7.701 -19.329 31.363 1.00 76.88 N -ATOM 10518 N ASP A1323 -11.904 -17.930 35.597 1.00 99.07 N -ATOM 10519 CA ASP A1323 -12.474 -19.170 36.121 1.00102.47 C -ATOM 10520 C ASP A1323 -13.974 -19.234 35.887 1.00103.78 C -ATOM 10521 O ASP A1323 -14.467 -20.158 35.227 1.00121.15 O -ATOM 10522 CB ASP A1323 -12.169 -19.302 37.612 1.00105.20 C -ATOM 10523 CG ASP A1323 -10.701 -19.100 37.925 1.00104.73 C -ATOM 10524 OD1 ASP A1323 -9.857 -19.788 37.309 1.00110.58 O -ATOM 10525 OD2 ASP A1323 -10.391 -18.249 38.788 1.00100.72 O -ATOM 10526 N PHE A1324 -14.698 -18.226 36.388 1.00 87.67 N -ATOM 10527 CA PHE A1324 -16.129 -18.056 36.157 1.00 90.13 C -ATOM 10528 C PHE A1324 -16.506 -18.542 34.762 1.00 93.06 C -ATOM 10529 O PHE A1324 -17.012 -19.669 34.614 1.00 98.35 O -ATOM 10530 CB PHE A1324 -16.502 -16.584 36.381 1.00 92.05 C -ATOM 10531 CG PHE A1324 -17.814 -16.165 35.765 1.00 95.95 C -ATOM 10532 CD1 PHE A1324 -18.997 -16.827 36.064 1.00 96.59 C -ATOM 10533 CD2 PHE A1324 -17.863 -15.066 34.918 1.00 83.92 C -ATOM 10534 CE1 PHE A1324 -20.195 -16.421 35.503 1.00 87.80 C -ATOM 10535 CE2 PHE A1324 -19.055 -14.655 34.360 1.00 84.61 C -ATOM 10536 CZ PHE A1324 -20.222 -15.334 34.652 1.00 85.28 C -ATOM 10537 N PHE A1325 -16.162 -17.745 33.742 1.00 98.27 N -ATOM 10538 CA PHE A1325 -16.454 -18.089 32.355 1.00 90.42 C -ATOM 10539 C PHE A1325 -16.248 -19.571 32.105 1.00 94.19 C -ATOM 10540 O PHE A1325 -17.212 -20.310 31.854 1.00108.55 O -ATOM 10541 CB PHE A1325 -15.581 -17.263 31.406 1.00 67.09 C -ATOM 10542 CG PHE A1325 -16.080 -15.867 31.195 1.00 67.02 C -ATOM 10543 CD1 PHE A1325 -17.320 -15.653 30.609 1.00 67.98 C -ATOM 10544 CD2 PHE A1325 -15.324 -14.769 31.583 1.00 61.72 C -ATOM 10545 CE1 PHE A1325 -17.800 -14.370 30.414 1.00 66.17 C -ATOM 10546 CE2 PHE A1325 -15.799 -13.477 31.389 1.00 61.73 C -ATOM 10547 CZ PHE A1325 -17.040 -13.282 30.804 1.00 65.66 C -ATOM 10548 N LYS A1326 -15.003 -20.028 32.280 1.00 88.68 N -ATOM 10549 CA LYS A1326 -14.646 -21.403 31.962 1.00100.93 C -ATOM 10550 C LYS A1326 -15.733 -22.364 32.420 1.00110.89 C -ATOM 10551 O LYS A1326 -16.441 -22.958 31.594 1.00116.70 O -ATOM 10552 CB LYS A1326 -13.296 -21.757 32.589 1.00 98.22 C -ATOM 10553 CG LYS A1326 -12.880 -23.192 32.322 1.00109.59 C -ATOM 10554 CD LYS A1326 -11.549 -23.524 32.965 1.00120.04 C -ATOM 10555 CE LYS A1326 -11.173 -24.962 32.658 1.00121.45 C -ATOM 10556 NZ LYS A1326 -9.921 -25.385 33.335 1.00121.56 N -ATOM 10557 N LYS A1327 -15.957 -22.432 33.734 1.00141.31 N -ATOM 10558 CA LYS A1327 -16.893 -23.425 34.250 1.00144.42 C -ATOM 10559 C LYS A1327 -18.251 -23.284 33.576 1.00144.44 C -ATOM 10560 O LYS A1327 -18.716 -24.202 32.884 1.00146.95 O -ATOM 10561 CB LYS A1327 -17.024 -23.307 35.771 1.00154.48 C -ATOM 10562 CG LYS A1327 -18.239 -24.026 36.350 1.00158.88 C -ATOM 10563 CD LYS A1327 -18.112 -24.177 37.851 1.00160.14 C -ATOM 10564 CE LYS A1327 -17.145 -25.294 38.206 1.00167.53 C -ATOM 10565 NZ LYS A1327 -17.134 -25.568 39.669 1.00170.59 N -ATOM 10566 N PHE A1328 -18.859 -22.101 33.687 1.00119.31 N -ATOM 10567 CA PHE A1328 -20.240 -21.971 33.245 1.00110.61 C -ATOM 10568 C PHE A1328 -20.389 -22.047 31.737 1.00111.17 C -ATOM 10569 O PHE A1328 -21.522 -22.148 31.252 1.00114.29 O -ATOM 10570 CB PHE A1328 -20.841 -20.671 33.777 1.00108.89 C -ATOM 10571 CG PHE A1328 -21.213 -20.732 35.230 1.00114.67 C -ATOM 10572 CD1 PHE A1328 -21.460 -21.951 35.844 1.00118.47 C -ATOM 10573 CD2 PHE A1328 -21.319 -19.571 35.979 1.00105.56 C -ATOM 10574 CE1 PHE A1328 -21.802 -22.010 37.172 1.00108.98 C -ATOM 10575 CE2 PHE A1328 -21.661 -19.626 37.308 1.00101.20 C -ATOM 10576 CZ PHE A1328 -21.902 -20.846 37.905 1.00105.99 C -ATOM 10577 N LEU A1329 -19.286 -22.039 30.992 1.00113.63 N -ATOM 10578 CA LEU A1329 -19.383 -22.164 29.549 1.00 99.49 C -ATOM 10579 C LEU A1329 -19.096 -23.571 29.057 1.00 98.47 C -ATOM 10580 O LEU A1329 -19.418 -23.882 27.905 1.00104.94 O -ATOM 10581 CB LEU A1329 -18.434 -21.175 28.867 1.00 98.80 C -ATOM 10582 CG LEU A1329 -18.761 -19.724 29.211 1.00 94.63 C -ATOM 10583 CD1 LEU A1329 -17.609 -18.807 28.865 1.00 91.88 C -ATOM 10584 CD2 LEU A1329 -20.032 -19.271 28.515 1.00 91.71 C -ATOM 10585 N TYR A1330 -18.522 -24.428 29.899 1.00 93.36 N -ATOM 10586 CA TYR A1330 -18.186 -25.774 29.454 1.00 95.15 C -ATOM 10587 C TYR A1330 -19.242 -26.804 29.822 1.00101.91 C -ATOM 10588 O TYR A1330 -19.309 -27.859 29.182 1.00105.08 O -ATOM 10589 CB TYR A1330 -16.827 -26.207 30.022 1.00102.81 C -ATOM 10590 CG TYR A1330 -15.647 -25.826 29.148 1.00103.19 C -ATOM 10591 CD1 TYR A1330 -14.979 -24.620 29.331 1.00100.11 C -ATOM 10592 CD2 TYR A1330 -15.203 -26.674 28.139 1.00108.10 C -ATOM 10593 CE1 TYR A1330 -13.902 -24.269 28.532 1.00101.17 C -ATOM 10594 CE2 TYR A1330 -14.127 -26.330 27.335 1.00104.12 C -ATOM 10595 CZ TYR A1330 -13.482 -25.127 27.536 1.00101.29 C -ATOM 10596 OH TYR A1330 -12.413 -24.780 26.742 1.00 98.67 O -ATOM 10597 N GLU A1331 -20.068 -26.526 30.820 1.00105.85 N -ATOM 10598 CA GLU A1331 -21.100 -27.437 31.284 1.00103.44 C -ATOM 10599 C GLU A1331 -22.438 -26.713 31.302 1.00100.99 C -ATOM 10600 O GLU A1331 -22.482 -25.479 31.247 1.00 91.97 O -ATOM 10601 CB GLU A1331 -20.756 -27.985 32.679 1.00106.47 C -ATOM 10602 CG GLU A1331 -20.654 -26.937 33.770 1.00114.83 C -ATOM 10603 CD GLU A1331 -20.332 -27.549 35.119 1.00114.95 C -ATOM 10604 OE1 GLU A1331 -19.890 -28.718 35.149 1.00110.40 O -ATOM 10605 OE2 GLU A1331 -20.525 -26.867 36.147 1.00116.78 O -ATOM 10606 N PRO A1332 -23.552 -27.455 31.354 1.00104.94 N -ATOM 10607 CA PRO A1332 -24.873 -26.814 31.277 1.00 96.86 C -ATOM 10608 C PRO A1332 -25.079 -25.759 32.354 1.00 95.69 C -ATOM 10609 O PRO A1332 -24.487 -25.810 33.434 1.00101.00 O -ATOM 10610 CB PRO A1332 -25.849 -27.988 31.451 1.00101.95 C -ATOM 10611 CG PRO A1332 -25.018 -29.135 31.949 1.00101.02 C -ATOM 10612 CD PRO A1332 -23.667 -28.922 31.367 1.00107.12 C -ATOM 10613 N LEU A1333 -25.944 -24.789 32.037 1.00 93.37 N -ATOM 10614 CA LEU A1333 -26.184 -23.584 32.823 1.00 98.07 C -ATOM 10615 C LEU A1333 -27.374 -23.770 33.752 1.00105.83 C -ATOM 10616 O LEU A1333 -28.451 -24.184 33.296 1.00103.81 O -ATOM 10617 CB LEU A1333 -26.436 -22.396 31.898 1.00 90.24 C -ATOM 10618 CG LEU A1333 -26.892 -21.087 32.547 1.00 94.07 C -ATOM 10619 CD1 LEU A1333 -25.732 -20.398 33.245 1.00 97.42 C -ATOM 10620 CD2 LEU A1333 -27.540 -20.162 31.523 1.00 92.86 C -ATOM 10621 N PRO A1334 -27.228 -23.484 35.045 1.00105.49 N -ATOM 10622 CA PRO A1334 -28.389 -23.496 35.941 1.00104.41 C -ATOM 10623 C PRO A1334 -29.134 -22.169 35.906 1.00103.52 C -ATOM 10624 O PRO A1334 -28.535 -21.091 35.932 1.00100.00 O -ATOM 10625 CB PRO A1334 -27.762 -23.747 37.317 1.00110.67 C -ATOM 10626 CG PRO A1334 -26.405 -23.128 37.211 1.00105.36 C -ATOM 10627 CD PRO A1334 -25.961 -23.304 35.779 1.00106.74 C -ATOM 10628 N VAL A1335 -30.462 -22.259 35.848 1.00 99.29 N -ATOM 10629 CA VAL A1335 -31.324 -21.090 35.731 1.00 94.76 C -ATOM 10630 C VAL A1335 -32.332 -21.108 36.872 1.00 86.23 C -ATOM 10631 O VAL A1335 -32.698 -22.170 37.385 1.00 88.51 O -ATOM 10632 CB VAL A1335 -32.038 -21.044 34.358 1.00 93.74 C -ATOM 10633 CG1 VAL A1335 -33.056 -22.168 34.241 1.00 88.87 C -ATOM 10634 CG2 VAL A1335 -32.688 -19.686 34.119 1.00 89.47 C -ATOM 10635 N GLU A1336 -32.772 -19.918 37.279 1.00 81.09 N -ATOM 10636 CA GLU A1336 -33.729 -19.782 38.367 1.00 89.86 C -ATOM 10637 C GLU A1336 -34.635 -18.590 38.098 1.00 88.52 C -ATOM 10638 O GLU A1336 -34.422 -17.816 37.161 1.00 78.67 O -ATOM 10639 CB GLU A1336 -33.026 -19.634 39.719 1.00 83.40 C -ATOM 10640 CG GLU A1336 -32.739 -20.955 40.400 1.00 75.65 C -ATOM 10641 CD GLU A1336 -31.422 -20.948 41.135 1.00 80.89 C -ATOM 10642 OE1 GLU A1336 -30.828 -19.857 41.279 1.00 79.18 O -ATOM 10643 OE2 GLU A1336 -30.979 -22.035 41.561 1.00 85.41 O -ATOM 10644 N SER A1337 -35.649 -18.444 38.945 1.00 85.97 N -ATOM 10645 CA SER A1337 -36.661 -17.416 38.763 1.00 84.32 C -ATOM 10646 C SER A1337 -36.329 -16.164 39.563 1.00 88.54 C -ATOM 10647 O SER A1337 -35.779 -16.241 40.666 1.00 93.30 O -ATOM 10648 CB SER A1337 -38.034 -17.939 39.182 1.00 84.64 C -ATOM 10649 OG SER A1337 -38.948 -16.868 39.327 1.00 89.98 O -ATOM 10650 N HIS A1338 -36.666 -15.008 38.993 1.00 88.86 N -ATOM 10651 CA HIS A1338 -36.638 -13.734 39.699 1.00 86.66 C -ATOM 10652 C HIS A1338 -38.043 -13.166 39.865 1.00 91.55 C -ATOM 10653 O HIS A1338 -38.222 -11.952 39.993 1.00 92.71 O -ATOM 10654 CB HIS A1338 -35.739 -12.731 38.978 1.00 87.75 C -ATOM 10655 CG HIS A1338 -34.280 -13.049 39.075 1.00 88.40 C -ATOM 10656 ND1 HIS A1338 -33.312 -12.074 39.193 1.00 87.71 N -ATOM 10657 CD2 HIS A1338 -33.623 -14.233 39.073 1.00 90.21 C -ATOM 10658 CE1 HIS A1338 -32.122 -12.644 39.261 1.00 93.66 C -ATOM 10659 NE2 HIS A1338 -32.283 -13.953 39.190 1.00 96.65 N -ATOM 10660 N LEU A1339 -39.048 -14.047 39.867 1.00 90.77 N -ATOM 10661 CA LEU A1339 -40.437 -13.604 39.881 1.00 87.94 C -ATOM 10662 C LEU A1339 -40.819 -12.995 41.223 1.00100.22 C -ATOM 10663 O LEU A1339 -41.598 -12.037 41.272 1.00107.89 O -ATOM 10664 CB LEU A1339 -41.357 -14.776 39.539 1.00 86.92 C -ATOM 10665 CG LEU A1339 -42.858 -14.499 39.538 1.00 88.43 C -ATOM 10666 CD1 LEU A1339 -43.171 -13.274 38.693 1.00 85.56 C -ATOM 10667 CD2 LEU A1339 -43.612 -15.717 39.032 1.00 79.80 C -ATOM 10668 N ASP A1340 -40.276 -13.531 42.319 1.00 99.99 N -ATOM 10669 CA ASP A1340 -40.597 -13.014 43.645 1.00 90.97 C -ATOM 10670 C ASP A1340 -40.216 -11.549 43.814 1.00 95.19 C -ATOM 10671 O ASP A1340 -40.799 -10.863 44.660 1.00 95.63 O -ATOM 10672 CB ASP A1340 -39.905 -13.859 44.713 1.00 90.00 C -ATOM 10673 CG ASP A1340 -38.476 -14.206 44.345 1.00 97.12 C -ATOM 10674 OD1 ASP A1340 -37.705 -13.284 43.999 1.00104.54 O -ATOM 10675 OD2 ASP A1340 -38.122 -15.401 44.411 1.00 96.14 O -ATOM 10676 N HIS A1341 -39.264 -11.049 43.026 1.00105.53 N -ATOM 10677 CA HIS A1341 -38.879 -9.648 43.110 1.00109.27 C -ATOM 10678 C HIS A1341 -39.736 -8.743 42.236 1.00116.28 C -ATOM 10679 O HIS A1341 -39.824 -7.542 42.516 1.00126.70 O -ATOM 10680 CB HIS A1341 -37.404 -9.480 42.736 1.00113.52 C -ATOM 10681 CG HIS A1341 -36.460 -10.076 43.734 1.00118.83 C -ATOM 10682 ND1 HIS A1341 -36.296 -9.562 45.002 1.00123.25 N -ATOM 10683 CD2 HIS A1341 -35.631 -11.144 43.651 1.00117.78 C -ATOM 10684 CE1 HIS A1341 -35.407 -10.287 45.658 1.00120.96 C -ATOM 10685 NE2 HIS A1341 -34.990 -11.254 44.861 1.00124.08 N -ATOM 10686 N CYS A1342 -40.371 -9.287 41.191 1.00105.23 N -ATOM 10687 CA CYS A1342 -41.281 -8.532 40.328 1.00105.20 C -ATOM 10688 C CYS A1342 -42.618 -9.276 40.261 1.00104.16 C -ATOM 10689 O CYS A1342 -43.024 -9.774 39.209 1.00 99.77 O -ATOM 10690 CB CYS A1342 -40.685 -8.325 38.935 1.00103.98 C -ATOM 10691 SG CYS A1342 -39.772 -6.777 38.738 1.00113.98 S -ATOM 10692 N MET A1343 -43.306 -9.349 41.403 1.00104.04 N -ATOM 10693 CA MET A1343 -44.577 -10.052 41.496 1.00109.22 C -ATOM 10694 C MET A1343 -45.764 -9.139 41.772 1.00 99.20 C -ATOM 10695 O MET A1343 -46.899 -9.519 41.466 1.00 92.23 O -ATOM 10696 CB MET A1343 -44.509 -11.130 42.591 1.00103.52 C -ATOM 10697 CG MET A1343 -45.763 -11.986 42.719 1.00101.30 C -ATOM 10698 SD MET A1343 -45.569 -13.360 43.866 1.00128.76 S -ATOM 10699 CE MET A1343 -44.429 -14.395 42.950 1.00109.32 C -ATOM 10700 N HIS A1344 -45.530 -7.943 42.313 1.00 88.42 N -ATOM 10701 CA HIS A1344 -46.640 -7.097 42.734 1.00 89.37 C -ATOM 10702 C HIS A1344 -47.464 -6.631 41.540 1.00 90.02 C -ATOM 10703 O HIS A1344 -48.698 -6.571 41.613 1.00103.85 O -ATOM 10704 CB HIS A1344 -46.124 -5.891 43.519 1.00 87.68 C -ATOM 10705 CG HIS A1344 -45.138 -6.227 44.598 1.00 92.54 C -ATOM 10706 ND1 HIS A1344 -44.722 -5.301 45.530 1.00 88.72 N -ATOM 10707 CD2 HIS A1344 -44.480 -7.374 44.891 1.00 94.72 C -ATOM 10708 CE1 HIS A1344 -43.855 -5.864 46.352 1.00 98.05 C -ATOM 10709 NE2 HIS A1344 -43.691 -7.122 45.986 1.00100.39 N -ATOM 10710 N ASP A1345 -46.799 -6.299 40.431 1.00 93.71 N -ATOM 10711 CA ASP A1345 -47.511 -5.792 39.262 1.00 89.27 C -ATOM 10712 C ASP A1345 -48.486 -6.823 38.712 1.00 85.16 C -ATOM 10713 O ASP A1345 -49.603 -6.478 38.314 1.00 89.48 O -ATOM 10714 CB ASP A1345 -46.518 -5.371 38.183 1.00 83.91 C -ATOM 10715 CG ASP A1345 -46.273 -3.881 38.176 1.00 85.48 C -ATOM 10716 OD1 ASP A1345 -47.240 -3.122 38.392 1.00 85.30 O -ATOM 10717 OD2 ASP A1345 -45.117 -3.471 37.959 1.00 88.55 O -ATOM 10718 N HIS A1346 -48.091 -8.095 38.693 1.00 81.99 N -ATOM 10719 CA HIS A1346 -48.966 -9.111 38.117 1.00 87.46 C -ATOM 10720 C HIS A1346 -50.152 -9.414 39.025 1.00 96.06 C -ATOM 10721 O HIS A1346 -51.250 -9.697 38.532 1.00106.18 O -ATOM 10722 CB HIS A1346 -48.161 -10.370 37.803 1.00 82.81 C -ATOM 10723 CG HIS A1346 -47.116 -10.158 36.749 1.00 94.90 C -ATOM 10724 ND1 HIS A1346 -45.787 -9.943 37.049 1.00 87.35 N -ATOM 10725 CD2 HIS A1346 -47.211 -10.101 35.399 1.00 85.55 C -ATOM 10726 CE1 HIS A1346 -45.107 -9.777 35.929 1.00 79.17 C -ATOM 10727 NE2 HIS A1346 -45.948 -9.866 34.914 1.00 77.33 N -ATOM 10728 N PHE A1347 -49.969 -9.331 40.343 1.00 92.04 N -ATOM 10729 CA PHE A1347 -51.116 -9.417 41.240 1.00 89.09 C -ATOM 10730 C PHE A1347 -52.063 -8.242 41.023 1.00 95.94 C -ATOM 10731 O PHE A1347 -53.286 -8.418 40.953 1.00103.69 O -ATOM 10732 CB PHE A1347 -50.648 -9.475 42.696 1.00 78.85 C -ATOM 10733 CG PHE A1347 -50.189 -10.838 43.132 1.00 74.22 C -ATOM 10734 CD1 PHE A1347 -50.414 -11.951 42.335 1.00 79.66 C -ATOM 10735 CD2 PHE A1347 -49.537 -11.008 44.342 1.00 66.38 C -ATOM 10736 CE1 PHE A1347 -49.994 -13.208 42.736 1.00 79.89 C -ATOM 10737 CE2 PHE A1347 -49.115 -12.261 44.749 1.00 71.70 C -ATOM 10738 CZ PHE A1347 -49.344 -13.362 43.947 1.00 71.29 C -ATOM 10739 N ASN A1348 -51.510 -7.029 40.912 1.00 90.51 N -ATOM 10740 CA ASN A1348 -52.343 -5.853 40.678 1.00 92.12 C -ATOM 10741 C ASN A1348 -53.056 -5.933 39.338 1.00105.21 C -ATOM 10742 O ASN A1348 -54.128 -5.342 39.163 1.00107.62 O -ATOM 10743 CB ASN A1348 -51.494 -4.585 40.743 1.00 91.10 C -ATOM 10744 CG ASN A1348 -52.301 -3.327 40.475 1.00 97.58 C -ATOM 10745 OD1 ASN A1348 -53.480 -3.248 40.814 1.00100.71 O -ATOM 10746 ND2 ASN A1348 -51.665 -2.336 39.859 1.00101.39 N -ATOM 10747 N ALA A1349 -52.475 -6.644 38.381 1.00137.30 N -ATOM 10748 CA ALA A1349 -53.064 -6.750 37.058 1.00138.69 C -ATOM 10749 C ALA A1349 -54.033 -7.911 36.923 1.00140.84 C -ATOM 10750 O ALA A1349 -54.865 -7.900 36.009 1.00154.14 O -ATOM 10751 CB ALA A1349 -51.961 -6.882 36.011 1.00136.34 C -ATOM 10752 N GLU A1350 -53.946 -8.913 37.796 1.00112.64 N -ATOM 10753 CA GLU A1350 -54.886 -10.022 37.751 1.00115.57 C -ATOM 10754 C GLU A1350 -55.984 -9.929 38.801 1.00119.73 C -ATOM 10755 O GLU A1350 -56.931 -10.722 38.749 1.00121.41 O -ATOM 10756 CB GLU A1350 -54.143 -11.354 37.883 1.00112.34 C -ATOM 10757 CG GLU A1350 -53.373 -11.707 36.624 1.00116.74 C -ATOM 10758 CD GLU A1350 -53.004 -13.170 36.548 1.00116.19 C -ATOM 10759 OE1 GLU A1350 -52.567 -13.726 37.580 1.00108.34 O -ATOM 10760 OE2 GLU A1350 -53.157 -13.761 35.455 1.00108.94 O -ATOM 10761 N ILE A1351 -55.890 -8.994 39.750 1.00119.31 N -ATOM 10762 CA ILE A1351 -57.077 -8.648 40.528 1.00111.98 C -ATOM 10763 C ILE A1351 -58.080 -7.921 39.643 1.00116.81 C -ATOM 10764 O ILE A1351 -59.296 -8.113 39.767 1.00121.63 O -ATOM 10765 CB ILE A1351 -56.710 -7.803 41.763 1.00105.86 C -ATOM 10766 CG1 ILE A1351 -55.926 -6.562 41.348 1.00106.06 C -ATOM 10767 CG2 ILE A1351 -55.933 -8.613 42.780 1.00102.84 C -ATOM 10768 CD1 ILE A1351 -55.712 -5.589 42.461 1.00100.38 C -ATOM 10769 N VAL A1352 -57.585 -7.079 38.731 1.00116.11 N -ATOM 10770 CA VAL A1352 -58.463 -6.337 37.833 1.00113.99 C -ATOM 10771 C VAL A1352 -59.225 -7.291 36.925 1.00122.00 C -ATOM 10772 O VAL A1352 -60.421 -7.105 36.666 1.00123.51 O -ATOM 10773 CB VAL A1352 -57.647 -5.310 37.026 1.00108.48 C -ATOM 10774 CG1 VAL A1352 -58.527 -4.609 36.006 1.00114.85 C -ATOM 10775 CG2 VAL A1352 -57.000 -4.296 37.959 1.00102.80 C -ATOM 10776 N THR A1353 -58.554 -8.332 36.437 1.00126.68 N -ATOM 10777 CA THR A1353 -59.190 -9.310 35.563 1.00128.83 C -ATOM 10778 C THR A1353 -59.973 -10.373 36.323 1.00127.13 C -ATOM 10779 O THR A1353 -60.516 -11.286 35.689 1.00134.41 O -ATOM 10780 CB THR A1353 -58.139 -9.989 34.679 1.00130.42 C -ATOM 10781 OG1 THR A1353 -57.292 -10.813 35.492 1.00131.46 O -ATOM 10782 CG2 THR A1353 -57.285 -8.947 33.970 1.00123.16 C -ATOM 10783 N LYS A1354 -60.032 -10.277 37.652 1.00127.21 N -ATOM 10784 CA LYS A1354 -60.738 -11.194 38.547 1.00125.06 C -ATOM 10785 C LYS A1354 -60.216 -12.627 38.472 1.00127.42 C -ATOM 10786 O LYS A1354 -60.892 -13.552 38.941 1.00118.98 O -ATOM 10787 CB LYS A1354 -62.257 -11.182 38.302 1.00112.10 C -ATOM 10788 CG LYS A1354 -63.010 -10.029 38.974 1.00105.74 C -ATOM 10789 CD LYS A1354 -62.583 -8.676 38.439 1.00106.42 C -ATOM 10790 CE LYS A1354 -63.494 -7.571 38.926 1.00104.90 C -ATOM 10791 NZ LYS A1354 -64.890 -7.792 38.459 1.00116.29 N -ATOM 10792 N THR A1355 -59.024 -12.839 37.903 1.00131.61 N -ATOM 10793 CA THR A1355 -58.420 -14.169 37.925 1.00132.27 C -ATOM 10794 C THR A1355 -57.982 -14.544 39.335 1.00124.93 C -ATOM 10795 O THR A1355 -57.943 -15.732 39.681 1.00123.02 O -ATOM 10796 CB THR A1355 -57.234 -14.224 36.954 1.00131.29 C -ATOM 10797 OG1 THR A1355 -57.633 -13.671 35.691 1.00138.75 O -ATOM 10798 CG2 THR A1355 -56.763 -15.663 36.739 1.00124.98 C -ATOM 10799 N ILE A1356 -57.661 -13.549 40.158 1.00125.33 N -ATOM 10800 CA ILE A1356 -57.272 -13.750 41.547 1.00129.04 C -ATOM 10801 C ILE A1356 -58.232 -12.938 42.412 1.00126.43 C -ATOM 10802 O ILE A1356 -58.560 -11.792 42.077 1.00127.84 O -ATOM 10803 CB ILE A1356 -55.792 -13.365 41.775 1.00126.12 C -ATOM 10804 CG1 ILE A1356 -55.067 -14.439 42.591 1.00127.26 C -ATOM 10805 CG2 ILE A1356 -55.633 -12.017 42.441 1.00117.80 C -ATOM 10806 CD1 ILE A1356 -54.588 -15.610 41.766 1.00123.91 C -ATOM 10807 N GLU A1357 -58.732 -13.553 43.485 1.00113.24 N -ATOM 10808 CA GLU A1357 -59.784 -12.937 44.292 1.00117.48 C -ATOM 10809 C GLU A1357 -59.506 -13.025 45.784 1.00120.35 C -ATOM 10810 O GLU A1357 -59.834 -12.095 46.529 1.00113.06 O -ATOM 10811 CB GLU A1357 -61.147 -13.591 43.991 1.00110.58 C -ATOM 10812 CG GLU A1357 -61.494 -13.701 42.511 1.00114.56 C -ATOM 10813 CD GLU A1357 -62.921 -13.282 42.210 1.00116.51 C -ATOM 10814 OE1 GLU A1357 -63.262 -12.106 42.464 1.00114.21 O -ATOM 10815 OE2 GLU A1357 -63.702 -14.127 41.721 1.00111.60 O -ATOM 10816 N ASN A1358 -58.913 -14.125 46.241 1.00121.61 N -ATOM 10817 CA ASN A1358 -58.623 -14.298 47.656 1.00122.62 C -ATOM 10818 C ASN A1358 -57.140 -14.581 47.866 1.00124.61 C -ATOM 10819 O ASN A1358 -56.336 -14.407 46.944 1.00120.91 O -ATOM 10820 CB ASN A1358 -59.478 -15.424 48.242 1.00134.15 C -ATOM 10821 CG ASN A1358 -59.372 -16.715 47.448 1.00123.97 C -ATOM 10822 OD1 ASN A1358 -58.376 -17.432 47.537 1.00126.75 O -ATOM 10823 ND2 ASN A1358 -60.416 -17.031 46.687 1.00100.55 N -ATOM 10824 N LYS A1359 -56.765 -15.000 49.077 1.00128.27 N -ATOM 10825 CA LYS A1359 -55.380 -15.381 49.334 1.00125.48 C -ATOM 10826 C LYS A1359 -55.099 -16.818 48.915 1.00118.68 C -ATOM 10827 O LYS A1359 -53.999 -17.117 48.433 1.00117.36 O -ATOM 10828 CB LYS A1359 -55.047 -15.189 50.815 1.00133.56 C -ATOM 10829 CG LYS A1359 -53.637 -15.616 51.205 1.00121.40 C -ATOM 10830 CD LYS A1359 -53.368 -15.416 52.689 1.00121.36 C -ATOM 10831 CE LYS A1359 -51.999 -15.963 53.084 1.00108.97 C -ATOM 10832 NZ LYS A1359 -51.894 -17.442 52.913 1.00 98.69 N -ATOM 10833 N GLN A1360 -56.080 -17.710 49.063 1.00126.16 N -ATOM 10834 CA GLN A1360 -55.852 -19.112 48.734 1.00124.37 C -ATOM 10835 C GLN A1360 -55.579 -19.299 47.247 1.00122.80 C -ATOM 10836 O GLN A1360 -54.681 -20.059 46.869 1.00125.13 O -ATOM 10837 CB GLN A1360 -57.042 -19.965 49.171 1.00135.77 C -ATOM 10838 CG GLN A1360 -56.855 -21.453 48.917 1.00132.28 C -ATOM 10839 CD GLN A1360 -55.584 -21.998 49.546 1.00132.05 C -ATOM 10840 OE1 GLN A1360 -55.516 -22.201 50.759 1.00134.91 O -ATOM 10841 NE2 GLN A1360 -54.568 -22.232 48.721 1.00120.04 N -ATOM 10842 N ASP A1361 -56.324 -18.610 46.378 1.00121.30 N -ATOM 10843 CA ASP A1361 -56.033 -18.749 44.955 1.00113.40 C -ATOM 10844 C ASP A1361 -54.831 -17.915 44.524 1.00107.70 C -ATOM 10845 O ASP A1361 -54.203 -18.240 43.513 1.00106.09 O -ATOM 10846 CB ASP A1361 -57.269 -18.421 44.103 1.00110.57 C -ATOM 10847 CG ASP A1361 -57.828 -17.036 44.365 1.00112.14 C -ATOM 10848 OD1 ASP A1361 -57.149 -16.220 45.024 1.00117.44 O -ATOM 10849 OD2 ASP A1361 -58.959 -16.768 43.903 1.00 98.85 O -ATOM 10850 N ALA A1362 -54.469 -16.875 45.283 1.00114.36 N -ATOM 10851 CA ALA A1362 -53.180 -16.226 45.061 1.00106.04 C -ATOM 10852 C ALA A1362 -52.027 -17.172 45.369 1.00101.87 C -ATOM 10853 O ALA A1362 -50.947 -17.048 44.781 1.00106.01 O -ATOM 10854 CB ALA A1362 -53.066 -14.956 45.904 1.00 96.61 C -ATOM 10855 N VAL A1363 -52.231 -18.111 46.294 1.00106.87 N -ATOM 10856 CA VAL A1363 -51.257 -19.183 46.484 1.00103.89 C -ATOM 10857 C VAL A1363 -51.357 -20.198 45.349 1.00102.08 C -ATOM 10858 O VAL A1363 -50.339 -20.659 44.817 1.00106.53 O -ATOM 10859 CB VAL A1363 -51.453 -19.843 47.862 1.00101.20 C -ATOM 10860 CG1 VAL A1363 -50.767 -21.202 47.911 1.00 96.57 C -ATOM 10861 CG2 VAL A1363 -50.922 -18.934 48.964 1.00 94.23 C -ATOM 10862 N ASP A1364 -52.584 -20.554 44.957 1.00100.66 N -ATOM 10863 CA ASP A1364 -52.788 -21.512 43.873 1.00 97.39 C -ATOM 10864 C ASP A1364 -52.112 -21.066 42.584 1.00100.65 C -ATOM 10865 O ASP A1364 -51.633 -21.905 41.812 1.00103.77 O -ATOM 10866 CB ASP A1364 -54.284 -21.718 43.620 1.00107.24 C -ATOM 10867 CG ASP A1364 -54.949 -22.586 44.673 1.00111.08 C -ATOM 10868 OD1 ASP A1364 -54.251 -23.049 45.600 1.00117.02 O -ATOM 10869 OD2 ASP A1364 -56.177 -22.807 44.567 1.00 98.45 O -ATOM 10870 N TYR A1365 -52.077 -19.757 42.325 1.00101.85 N -ATOM 10871 CA TYR A1365 -51.491 -19.268 41.080 1.00 96.80 C -ATOM 10872 C TYR A1365 -50.005 -19.585 41.008 1.00 91.46 C -ATOM 10873 O TYR A1365 -49.496 -19.967 39.949 1.00 99.02 O -ATOM 10874 CB TYR A1365 -51.721 -17.763 40.938 1.00 98.53 C -ATOM 10875 CG TYR A1365 -51.240 -17.211 39.613 1.00103.92 C -ATOM 10876 CD1 TYR A1365 -51.596 -17.826 38.419 1.00 98.39 C -ATOM 10877 CD2 TYR A1365 -50.438 -16.077 39.555 1.00 96.63 C -ATOM 10878 CE1 TYR A1365 -51.165 -17.333 37.204 1.00104.61 C -ATOM 10879 CE2 TYR A1365 -50.003 -15.573 38.342 1.00 93.69 C -ATOM 10880 CZ TYR A1365 -50.369 -16.207 37.169 1.00113.40 C -ATOM 10881 OH TYR A1365 -49.942 -15.719 35.951 1.00113.98 O -ATOM 10882 N LEU A1366 -49.295 -19.447 42.129 1.00 95.90 N -ATOM 10883 CA LEU A1366 -47.858 -19.686 42.133 1.00 95.27 C -ATOM 10884 C LEU A1366 -47.509 -21.127 41.787 1.00102.27 C -ATOM 10885 O LEU A1366 -46.360 -21.401 41.429 1.00112.69 O -ATOM 10886 CB LEU A1366 -47.260 -19.319 43.492 1.00 87.82 C -ATOM 10887 CG LEU A1366 -47.477 -17.887 43.988 1.00 86.09 C -ATOM 10888 CD1 LEU A1366 -46.446 -17.540 45.044 1.00 91.39 C -ATOM 10889 CD2 LEU A1366 -47.435 -16.883 42.849 1.00 89.24 C -ATOM 10890 N THR A1367 -48.468 -22.053 41.880 1.00 98.02 N -ATOM 10891 CA THR A1367 -48.198 -23.425 41.467 1.00102.75 C -ATOM 10892 C THR A1367 -47.856 -23.500 39.987 1.00102.09 C -ATOM 10893 O THR A1367 -47.084 -24.370 39.569 1.00110.37 O -ATOM 10894 CB THR A1367 -49.396 -24.323 41.772 1.00110.04 C -ATOM 10895 OG1 THR A1367 -50.490 -23.975 40.914 1.00107.57 O -ATOM 10896 CG2 THR A1367 -49.823 -24.164 43.225 1.00107.32 C -ATOM 10897 N TRP A1368 -48.409 -22.594 39.179 1.00101.95 N -ATOM 10898 CA TRP A1368 -48.117 -22.592 37.753 1.00 99.78 C -ATOM 10899 C TRP A1368 -46.734 -22.045 37.434 1.00 97.55 C -ATOM 10900 O TRP A1368 -46.281 -22.194 36.295 1.00 94.67 O -ATOM 10901 CB TRP A1368 -49.178 -21.781 37.011 1.00 95.04 C -ATOM 10902 CG TRP A1368 -50.558 -22.295 37.236 1.00103.14 C -ATOM 10903 CD1 TRP A1368 -51.530 -21.726 38.006 1.00105.00 C -ATOM 10904 CD2 TRP A1368 -51.124 -23.495 36.696 1.00109.02 C -ATOM 10905 NE1 TRP A1368 -52.669 -22.493 37.973 1.00102.97 N -ATOM 10906 CE2 TRP A1368 -52.445 -23.586 37.177 1.00103.96 C -ATOM 10907 CE3 TRP A1368 -50.642 -24.500 35.849 1.00102.71 C -ATOM 10908 CZ2 TRP A1368 -53.291 -24.640 36.839 1.00102.12 C -ATOM 10909 CZ3 TRP A1368 -51.483 -25.546 35.516 1.00101.24 C -ATOM 10910 CH2 TRP A1368 -52.793 -25.608 36.011 1.00105.90 C -ATOM 10911 N THR A1369 -46.056 -21.435 38.404 1.00 96.43 N -ATOM 10912 CA THR A1369 -44.809 -20.728 38.151 1.00 97.41 C -ATOM 10913 C THR A1369 -43.609 -21.661 38.246 1.00 95.56 C -ATOM 10914 O THR A1369 -43.633 -22.679 38.944 1.00 93.32 O -ATOM 10915 CB THR A1369 -44.627 -19.572 39.137 1.00 88.49 C -ATOM 10916 OG1 THR A1369 -44.456 -20.094 40.460 1.00 88.79 O -ATOM 10917 CG2 THR A1369 -45.839 -18.655 39.114 1.00 85.00 C -ATOM 10918 N PHE A1370 -42.552 -21.295 37.516 1.00 93.54 N -ATOM 10919 CA PHE A1370 -41.259 -21.952 37.672 1.00 97.95 C -ATOM 10920 C PHE A1370 -40.690 -21.710 39.065 1.00 93.41 C -ATOM 10921 O PHE A1370 -39.949 -22.551 39.599 1.00 94.22 O -ATOM 10922 CB PHE A1370 -40.309 -21.441 36.583 1.00 90.22 C -ATOM 10923 CG PHE A1370 -38.977 -22.128 36.550 1.00 81.29 C -ATOM 10924 CD1 PHE A1370 -38.890 -23.502 36.395 1.00 86.27 C -ATOM 10925 CD2 PHE A1370 -37.808 -21.391 36.640 1.00 80.70 C -ATOM 10926 CE1 PHE A1370 -37.661 -24.132 36.355 1.00 92.83 C -ATOM 10927 CE2 PHE A1370 -36.576 -22.012 36.596 1.00 87.80 C -ATOM 10928 CZ PHE A1370 -36.501 -23.386 36.452 1.00 94.59 C -ATOM 10929 N LEU A1371 -41.039 -20.569 39.665 1.00 93.36 N -ATOM 10930 CA LEU A1371 -40.626 -20.257 41.029 1.00 99.43 C -ATOM 10931 C LEU A1371 -41.035 -21.357 42.000 1.00 99.50 C -ATOM 10932 O LEU A1371 -40.283 -21.694 42.921 1.00 94.44 O -ATOM 10933 CB LEU A1371 -41.234 -18.918 41.446 1.00 92.93 C -ATOM 10934 CG LEU A1371 -40.873 -18.351 42.814 1.00 91.99 C -ATOM 10935 CD1 LEU A1371 -39.399 -18.002 42.855 1.00 94.37 C -ATOM 10936 CD2 LEU A1371 -41.728 -17.130 43.116 1.00 86.70 C -ATOM 10937 N TYR A1372 -42.226 -21.929 41.801 1.00110.83 N -ATOM 10938 CA TYR A1372 -42.713 -22.993 42.675 1.00117.52 C -ATOM 10939 C TYR A1372 -41.781 -24.198 42.645 1.00120.16 C -ATOM 10940 O TYR A1372 -41.446 -24.768 43.690 1.00117.94 O -ATOM 10941 CB TYR A1372 -44.128 -23.397 42.253 1.00120.06 C -ATOM 10942 CG TYR A1372 -44.944 -24.097 43.320 1.00125.89 C -ATOM 10943 CD1 TYR A1372 -44.773 -25.451 43.581 1.00133.66 C -ATOM 10944 CD2 TYR A1372 -45.897 -23.405 44.054 1.00123.90 C -ATOM 10945 CE1 TYR A1372 -45.520 -26.092 44.553 1.00138.79 C -ATOM 10946 CE2 TYR A1372 -46.651 -24.037 45.022 1.00132.15 C -ATOM 10947 CZ TYR A1372 -46.458 -25.379 45.270 1.00145.82 C -ATOM 10948 OH TYR A1372 -47.208 -26.010 46.238 1.00167.66 O -ATOM 10949 N ARG A1373 -41.353 -24.602 41.446 1.00108.72 N -ATOM 10950 CA ARG A1373 -40.478 -25.761 41.332 1.00103.96 C -ATOM 10951 C ARG A1373 -39.066 -25.455 41.816 1.00101.44 C -ATOM 10952 O ARG A1373 -38.387 -26.347 42.338 1.00102.03 O -ATOM 10953 CB ARG A1373 -40.450 -26.258 39.887 1.00 96.71 C -ATOM 10954 CG ARG A1373 -41.115 -27.610 39.687 1.00106.96 C -ATOM 10955 CD ARG A1373 -40.422 -28.684 40.513 1.00115.75 C -ATOM 10956 NE ARG A1373 -41.118 -29.964 40.457 1.00126.53 N -ATOM 10957 CZ ARG A1373 -40.789 -31.027 41.179 1.00126.82 C -ATOM 10958 NH1 ARG A1373 -39.771 -31.001 42.024 1.00124.01 N -ATOM 10959 NH2 ARG A1373 -41.500 -32.145 41.052 1.00117.06 N -ATOM 10960 N ARG A1374 -38.609 -24.208 41.668 1.00 98.89 N -ATOM 10961 CA ARG A1374 -37.225 -23.909 42.026 1.00 99.51 C -ATOM 10962 C ARG A1374 -37.042 -23.620 43.511 1.00 99.85 C -ATOM 10963 O ARG A1374 -35.965 -23.892 44.055 1.00 95.08 O -ATOM 10964 CB ARG A1374 -36.702 -22.737 41.198 1.00 95.10 C -ATOM 10965 CG ARG A1374 -36.217 -23.153 39.830 1.00 89.55 C -ATOM 10966 CD ARG A1374 -35.237 -24.317 39.923 1.00 91.36 C -ATOM 10967 NE ARG A1374 -33.963 -23.911 40.503 1.00 84.13 N -ATOM 10968 CZ ARG A1374 -32.929 -24.720 40.691 1.00 77.82 C -ATOM 10969 NH1 ARG A1374 -32.994 -26.008 40.391 1.00 78.24 N -ATOM 10970 NH2 ARG A1374 -31.800 -24.223 41.187 1.00 68.39 N -ATOM 10971 N MET A1375 -38.061 -23.074 44.183 1.00103.75 N -ATOM 10972 CA MET A1375 -37.946 -22.810 45.614 1.00 92.67 C -ATOM 10973 C MET A1375 -37.726 -24.081 46.420 1.00 89.39 C -ATOM 10974 O MET A1375 -37.249 -24.006 47.557 1.00 91.60 O -ATOM 10975 CB MET A1375 -39.195 -22.091 46.125 1.00 91.16 C -ATOM 10976 CG MET A1375 -39.212 -20.591 45.881 1.00 88.03 C -ATOM 10977 SD MET A1375 -40.803 -19.873 46.350 1.00 96.50 S -ATOM 10978 CE MET A1375 -40.392 -18.131 46.472 1.00 80.86 C -ATOM 10979 N THR A1376 -38.066 -25.243 45.865 1.00 95.71 N -ATOM 10980 CA THR A1376 -37.850 -26.492 46.581 1.00 98.21 C -ATOM 10981 C THR A1376 -36.407 -26.959 46.447 1.00 94.18 C -ATOM 10982 O THR A1376 -35.740 -27.232 47.449 1.00 94.86 O -ATOM 10983 CB THR A1376 -38.804 -27.574 46.067 1.00109.88 C -ATOM 10984 OG1 THR A1376 -40.134 -27.046 45.981 1.00113.69 O -ATOM 10985 CG2 THR A1376 -38.802 -28.773 47.005 1.00108.66 C -ATOM 10986 N GLN A1377 -35.902 -27.033 45.215 1.00107.63 N -ATOM 10987 CA GLN A1377 -34.611 -27.668 44.978 1.00107.56 C -ATOM 10988 C GLN A1377 -33.434 -26.764 45.335 1.00 94.30 C -ATOM 10989 O GLN A1377 -32.358 -27.270 45.674 1.00 94.70 O -ATOM 10990 CB GLN A1377 -34.521 -28.122 43.521 1.00106.47 C -ATOM 10991 CG GLN A1377 -35.740 -28.912 43.060 1.00104.73 C -ATOM 10992 CD GLN A1377 -35.429 -29.872 41.927 1.00120.54 C -ATOM 10993 OE1 GLN A1377 -34.342 -30.448 41.866 1.00120.91 O -ATOM 10994 NE2 GLN A1377 -36.387 -30.052 41.023 1.00125.99 N -ATOM 10995 N ASN A1378 -33.608 -25.444 45.279 1.00 86.31 N -ATOM 10996 CA ASN A1378 -32.571 -24.490 45.679 1.00 86.31 C -ATOM 10997 C ASN A1378 -33.171 -23.487 46.655 1.00 88.42 C -ATOM 10998 O ASN A1378 -33.466 -22.340 46.287 1.00 84.08 O -ATOM 10999 CB ASN A1378 -31.963 -23.790 44.464 1.00 90.85 C -ATOM 11000 CG ASN A1378 -30.782 -22.911 44.829 1.00 87.21 C -ATOM 11001 OD1 ASN A1378 -30.382 -22.837 45.993 1.00 88.59 O -ATOM 11002 ND2 ASN A1378 -30.210 -22.246 43.830 1.00 80.84 N -ATOM 11003 N PRO A1379 -33.353 -23.884 47.917 1.00 89.42 N -ATOM 11004 CA PRO A1379 -33.988 -22.969 48.882 1.00 85.01 C -ATOM 11005 C PRO A1379 -33.196 -21.698 49.142 1.00 88.39 C -ATOM 11006 O PRO A1379 -33.739 -20.596 48.994 1.00 90.29 O -ATOM 11007 CB PRO A1379 -34.111 -23.837 50.141 1.00 85.47 C -ATOM 11008 CG PRO A1379 -34.106 -25.234 49.648 1.00 88.19 C -ATOM 11009 CD PRO A1379 -33.197 -25.242 48.464 1.00 93.22 C -ATOM 11010 N ASN A1380 -31.919 -21.820 49.522 1.00 84.21 N -ATOM 11011 CA ASN A1380 -31.154 -20.662 49.979 1.00 80.44 C -ATOM 11012 C ASN A1380 -31.059 -19.556 48.936 1.00 88.14 C -ATOM 11013 O ASN A1380 -30.811 -18.401 49.303 1.00 83.29 O -ATOM 11014 CB ASN A1380 -29.747 -21.087 50.401 1.00 82.39 C -ATOM 11015 CG ASN A1380 -29.675 -21.498 51.856 1.00 99.70 C -ATOM 11016 OD1 ASN A1380 -28.931 -22.408 52.221 1.00102.22 O -ATOM 11017 ND2 ASN A1380 -30.453 -20.828 52.699 1.00105.13 N -ATOM 11018 N TYR A1381 -31.243 -19.878 47.650 1.00 86.74 N -ATOM 11019 CA TYR A1381 -31.232 -18.841 46.622 1.00 79.60 C -ATOM 11020 C TYR A1381 -32.392 -17.871 46.798 1.00 85.74 C -ATOM 11021 O TYR A1381 -32.278 -16.691 46.444 1.00 79.26 O -ATOM 11022 CB TYR A1381 -31.276 -19.473 45.231 1.00 76.43 C -ATOM 11023 CG TYR A1381 -31.037 -18.489 44.101 1.00 85.49 C -ATOM 11024 CD1 TYR A1381 -29.745 -18.170 43.689 1.00 84.02 C -ATOM 11025 CD2 TYR A1381 -32.101 -17.879 43.448 1.00 82.81 C -ATOM 11026 CE1 TYR A1381 -29.522 -17.270 42.657 1.00 73.01 C -ATOM 11027 CE2 TYR A1381 -31.887 -16.980 42.416 1.00 86.05 C -ATOM 11028 CZ TYR A1381 -30.598 -16.680 42.024 1.00 76.77 C -ATOM 11029 OH TYR A1381 -30.393 -15.786 40.999 1.00 72.26 O -ATOM 11030 N TYR A1382 -33.513 -18.345 47.338 1.00 89.90 N -ATOM 11031 CA TYR A1382 -34.657 -17.501 47.644 1.00 91.20 C -ATOM 11032 C TYR A1382 -34.770 -17.208 49.135 1.00 97.88 C -ATOM 11033 O TYR A1382 -35.814 -16.730 49.591 1.00103.06 O -ATOM 11034 CB TYR A1382 -35.937 -18.155 47.118 1.00 89.52 C -ATOM 11035 CG TYR A1382 -35.820 -18.609 45.676 1.00 86.52 C -ATOM 11036 CD1 TYR A1382 -35.997 -17.714 44.630 1.00 82.85 C -ATOM 11037 CD2 TYR A1382 -35.517 -19.929 45.364 1.00 85.67 C -ATOM 11038 CE1 TYR A1382 -35.884 -18.120 43.313 1.00 83.25 C -ATOM 11039 CE2 TYR A1382 -35.404 -20.345 44.049 1.00 85.55 C -ATOM 11040 CZ TYR A1382 -35.589 -19.435 43.027 1.00 86.76 C -ATOM 11041 OH TYR A1382 -35.479 -19.837 41.714 1.00 83.14 O -ATOM 11042 N ASN A1383 -33.713 -17.495 49.898 1.00102.24 N -ATOM 11043 CA ASN A1383 -33.621 -17.177 51.323 1.00106.51 C -ATOM 11044 C ASN A1383 -34.683 -17.896 52.152 1.00103.55 C -ATOM 11045 O ASN A1383 -35.167 -17.360 53.151 1.00110.85 O -ATOM 11046 CB ASN A1383 -33.689 -15.666 51.569 1.00111.80 C -ATOM 11047 CG ASN A1383 -32.767 -15.217 52.692 1.00124.77 C -ATOM 11048 OD1 ASN A1383 -32.301 -16.030 53.493 1.00116.98 O -ATOM 11049 ND2 ASN A1383 -32.498 -13.917 52.754 1.00131.51 N -ATOM 11050 N LEU A1384 -35.056 -19.111 51.756 1.00 90.97 N -ATOM 11051 CA LEU A1384 -35.824 -20.003 52.613 1.00 94.51 C -ATOM 11052 C LEU A1384 -34.914 -21.133 53.076 1.00 96.16 C -ATOM 11053 O LEU A1384 -34.080 -21.623 52.308 1.00 91.12 O -ATOM 11054 CB LEU A1384 -37.069 -20.562 51.906 1.00 96.99 C -ATOM 11055 CG LEU A1384 -37.001 -21.530 50.721 1.00101.83 C -ATOM 11056 CD1 LEU A1384 -38.243 -22.417 50.688 1.00 92.03 C -ATOM 11057 CD2 LEU A1384 -36.881 -20.767 49.415 1.00104.07 C -ATOM 11058 N GLN A1385 -35.062 -21.534 54.341 1.00103.87 N -ATOM 11059 CA GLN A1385 -34.114 -22.430 54.993 1.00 96.12 C -ATOM 11060 C GLN A1385 -34.669 -23.840 55.163 1.00 91.05 C -ATOM 11061 O GLN A1385 -34.278 -24.560 56.083 1.00 82.94 O -ATOM 11062 CB GLN A1385 -33.686 -21.861 56.347 1.00 82.23 C -ATOM 11063 CG GLN A1385 -33.111 -20.444 56.294 1.00 92.23 C -ATOM 11064 CD GLN A1385 -34.181 -19.358 56.233 1.00 94.86 C -ATOM 11065 OE1 GLN A1385 -35.345 -19.627 55.922 1.00 88.58 O -ATOM 11066 NE2 GLN A1385 -33.788 -18.123 56.534 1.00 94.04 N -ATOM 11067 N GLY A1386 -35.566 -24.256 54.277 1.00 98.40 N -ATOM 11068 CA GLY A1386 -36.136 -25.584 54.387 1.00108.82 C -ATOM 11069 C GLY A1386 -36.633 -26.100 53.060 1.00110.28 C -ATOM 11070 O GLY A1386 -36.919 -25.334 52.136 1.00107.36 O -ATOM 11071 N ILE A1387 -36.745 -27.423 52.979 1.00124.16 N -ATOM 11072 CA ILE A1387 -37.207 -28.085 51.769 1.00134.04 C -ATOM 11073 C ILE A1387 -38.489 -28.876 51.992 1.00152.00 C -ATOM 11074 O ILE A1387 -39.003 -29.482 51.046 1.00157.79 O -ATOM 11075 CB ILE A1387 -36.094 -28.977 51.171 1.00136.16 C -ATOM 11076 CG1 ILE A1387 -36.324 -29.294 49.694 1.00133.54 C -ATOM 11077 CG2 ILE A1387 -35.894 -30.256 51.971 1.00178.53 C -ATOM 11078 CD1 ILE A1387 -35.079 -29.855 49.039 1.00141.90 C -ATOM 11079 N SER A1388 -39.046 -28.857 53.202 1.00151.31 N -ATOM 11080 CA SER A1388 -40.332 -29.497 53.439 1.00160.65 C -ATOM 11081 C SER A1388 -41.467 -28.667 52.844 1.00154.22 C -ATOM 11082 O SER A1388 -41.318 -27.477 52.546 1.00148.50 O -ATOM 11083 CB SER A1388 -40.577 -29.699 54.936 1.00158.67 C -ATOM 11084 OG SER A1388 -40.804 -28.464 55.593 1.00149.05 O -ATOM 11085 N HIS A1389 -42.622 -29.316 52.678 1.00160.84 N -ATOM 11086 CA HIS A1389 -43.785 -28.608 52.154 1.00165.62 C -ATOM 11087 C HIS A1389 -44.232 -27.505 53.102 1.00160.21 C -ATOM 11088 O HIS A1389 -44.783 -26.490 52.658 1.00159.09 O -ATOM 11089 CB HIS A1389 -44.930 -29.587 51.894 1.00168.46 C -ATOM 11090 CG HIS A1389 -45.889 -29.120 50.844 1.00175.78 C -ATOM 11091 ND1 HIS A1389 -46.678 -28.001 51.001 1.00172.81 N -ATOM 11092 CD2 HIS A1389 -46.180 -29.616 49.618 1.00186.85 C -ATOM 11093 CE1 HIS A1389 -47.416 -27.830 49.918 1.00182.95 C -ATOM 11094 NE2 HIS A1389 -47.133 -28.797 49.064 1.00187.05 N -ATOM 11095 N ARG A1390 -43.996 -27.682 54.405 1.00147.00 N -ATOM 11096 CA ARG A1390 -44.292 -26.626 55.367 1.00137.61 C -ATOM 11097 C ARG A1390 -43.510 -25.361 55.044 1.00127.21 C -ATOM 11098 O ARG A1390 -44.075 -24.262 55.005 1.00118.38 O -ATOM 11099 CB ARG A1390 -43.978 -27.102 56.786 1.00142.04 C -ATOM 11100 CG ARG A1390 -44.812 -28.281 57.264 1.00145.05 C -ATOM 11101 CD ARG A1390 -44.458 -28.643 58.701 1.00147.87 C -ATOM 11102 NE ARG A1390 -45.130 -29.856 59.152 1.00149.50 N -ATOM 11103 CZ ARG A1390 -44.923 -30.433 60.328 1.00143.65 C -ATOM 11104 NH1 ARG A1390 -44.068 -29.930 61.204 1.00138.86 N -ATOM 11105 NH2 ARG A1390 -45.588 -31.544 60.632 1.00142.56 N -ATOM 11106 N HIS A1391 -42.198 -25.497 54.822 1.00130.93 N -ATOM 11107 CA HIS A1391 -41.383 -24.342 54.453 1.00124.35 C -ATOM 11108 C HIS A1391 -41.881 -23.710 53.161 1.00118.59 C -ATOM 11109 O HIS A1391 -41.946 -22.479 53.046 1.00110.45 O -ATOM 11110 CB HIS A1391 -39.917 -24.752 54.306 1.00116.87 C -ATOM 11111 CG HIS A1391 -39.235 -25.072 55.601 1.00115.50 C -ATOM 11112 ND1 HIS A1391 -39.079 -26.362 56.063 1.00116.09 N -ATOM 11113 CD2 HIS A1391 -38.643 -24.271 56.519 1.00111.92 C -ATOM 11114 CE1 HIS A1391 -38.432 -26.341 57.214 1.00113.89 C -ATOM 11115 NE2 HIS A1391 -38.156 -25.084 57.514 1.00110.96 N -ATOM 11116 N LEU A1392 -42.230 -24.541 52.176 1.00119.30 N -ATOM 11117 CA LEU A1392 -42.751 -24.034 50.912 1.00117.09 C -ATOM 11118 C LEU A1392 -43.973 -23.156 51.142 1.00114.88 C -ATOM 11119 O LEU A1392 -44.010 -21.994 50.719 1.00109.86 O -ATOM 11120 CB LEU A1392 -43.095 -25.200 49.981 1.00128.14 C -ATOM 11121 CG LEU A1392 -41.968 -26.136 49.533 1.00135.13 C -ATOM 11122 CD1 LEU A1392 -42.529 -27.290 48.714 1.00138.20 C -ATOM 11123 CD2 LEU A1392 -40.907 -25.384 48.740 1.00118.49 C -ATOM 11124 N SER A1393 -44.984 -23.703 51.824 1.00120.35 N -ATOM 11125 CA SER A1393 -46.229 -22.970 52.026 1.00110.42 C -ATOM 11126 C SER A1393 -46.011 -21.728 52.882 1.00108.89 C -ATOM 11127 O SER A1393 -46.628 -20.685 52.638 1.00100.96 O -ATOM 11128 CB SER A1393 -47.279 -23.883 52.658 1.00116.49 C -ATOM 11129 OG SER A1393 -46.870 -24.321 53.941 1.00130.09 O -ATOM 11130 N ASP A1394 -45.131 -21.813 53.884 1.00111.06 N -ATOM 11131 CA ASP A1394 -44.850 -20.650 54.720 1.00110.74 C -ATOM 11132 C ASP A1394 -44.235 -19.526 53.900 1.00108.01 C -ATOM 11133 O ASP A1394 -44.648 -18.363 54.004 1.00 98.10 O -ATOM 11134 CB ASP A1394 -43.924 -21.043 55.873 1.00116.95 C -ATOM 11135 CG ASP A1394 -44.583 -21.989 56.856 1.00124.06 C -ATOM 11136 OD1 ASP A1394 -45.782 -22.299 56.679 1.00122.60 O -ATOM 11137 OD2 ASP A1394 -43.898 -22.427 57.803 1.00126.95 O -ATOM 11138 N HIS A1395 -43.239 -19.858 53.074 1.00110.92 N -ATOM 11139 CA HIS A1395 -42.602 -18.845 52.243 1.00100.77 C -ATOM 11140 C HIS A1395 -43.591 -18.251 51.247 1.00 94.95 C -ATOM 11141 O HIS A1395 -43.608 -17.034 51.026 1.00 92.77 O -ATOM 11142 CB HIS A1395 -41.399 -19.449 51.521 1.00106.64 C -ATOM 11143 CG HIS A1395 -40.460 -18.430 50.960 1.00105.90 C -ATOM 11144 ND1 HIS A1395 -39.680 -18.668 49.848 1.00 97.63 N -ATOM 11145 CD2 HIS A1395 -40.172 -17.168 51.359 1.00102.30 C -ATOM 11146 CE1 HIS A1395 -38.955 -17.595 49.585 1.00102.89 C -ATOM 11147 NE2 HIS A1395 -39.234 -16.671 50.487 1.00101.08 N -ATOM 11148 N LEU A1396 -44.443 -19.094 50.656 1.00 98.94 N -ATOM 11149 CA LEU A1396 -45.437 -18.593 49.710 1.00 97.08 C -ATOM 11150 C LEU A1396 -46.422 -17.647 50.385 1.00100.62 C -ATOM 11151 O LEU A1396 -46.750 -16.588 49.835 1.00 94.68 O -ATOM 11152 CB LEU A1396 -46.185 -19.758 49.067 1.00101.17 C -ATOM 11153 CG LEU A1396 -45.355 -20.731 48.238 1.00102.29 C -ATOM 11154 CD1 LEU A1396 -46.253 -21.812 47.666 1.00106.28 C -ATOM 11155 CD2 LEU A1396 -44.607 -19.995 47.141 1.00 92.17 C -ATOM 11156 N SER A1397 -46.916 -18.019 51.570 1.00105.92 N -ATOM 11157 CA SER A1397 -47.881 -17.177 52.268 1.00103.57 C -ATOM 11158 C SER A1397 -47.255 -15.856 52.686 1.00100.51 C -ATOM 11159 O SER A1397 -47.887 -14.799 52.568 1.00 99.47 O -ATOM 11160 CB SER A1397 -48.441 -17.909 53.487 1.00117.17 C -ATOM 11161 OG SER A1397 -47.544 -17.836 54.582 1.00123.90 O -ATOM 11162 N GLU A1398 -46.013 -15.897 53.177 1.00 97.30 N -ATOM 11163 CA GLU A1398 -45.315 -14.663 53.515 1.00 91.58 C -ATOM 11164 C GLU A1398 -45.155 -13.776 52.285 1.00 94.47 C -ATOM 11165 O GLU A1398 -45.354 -12.556 52.357 1.00 96.38 O -ATOM 11166 CB GLU A1398 -43.959 -14.994 54.140 1.00 91.06 C -ATOM 11167 CG GLU A1398 -43.271 -13.833 54.843 1.00103.53 C -ATOM 11168 CD GLU A1398 -41.905 -14.215 55.404 1.00110.16 C -ATOM 11169 OE1 GLU A1398 -41.661 -15.424 55.618 1.00105.03 O -ATOM 11170 OE2 GLU A1398 -41.074 -13.306 55.625 1.00101.71 O -ATOM 11171 N LEU A1399 -44.835 -14.381 51.136 1.00 93.88 N -ATOM 11172 CA LEU A1399 -44.664 -13.614 49.905 1.00 97.10 C -ATOM 11173 C LEU A1399 -45.969 -12.953 49.477 1.00 94.81 C -ATOM 11174 O LEU A1399 -45.991 -11.767 49.124 1.00 91.14 O -ATOM 11175 CB LEU A1399 -44.132 -14.528 48.797 1.00103.66 C -ATOM 11176 CG LEU A1399 -43.899 -13.946 47.398 1.00 96.31 C -ATOM 11177 CD1 LEU A1399 -42.967 -12.746 47.447 1.00 88.56 C -ATOM 11178 CD2 LEU A1399 -43.341 -15.014 46.470 1.00 88.43 C -ATOM 11179 N VAL A1400 -47.068 -13.712 49.491 1.00 97.31 N -ATOM 11180 CA VAL A1400 -48.354 -13.160 49.069 1.00 93.08 C -ATOM 11181 C VAL A1400 -48.801 -12.060 50.024 1.00 96.67 C -ATOM 11182 O VAL A1400 -49.312 -11.017 49.596 1.00 96.69 O -ATOM 11183 CB VAL A1400 -49.414 -14.272 48.951 1.00 83.99 C -ATOM 11184 CG1 VAL A1400 -50.743 -13.683 48.511 1.00 92.00 C -ATOM 11185 CG2 VAL A1400 -48.967 -15.338 47.968 1.00 85.71 C -ATOM 11186 N GLU A1401 -48.608 -12.268 51.330 1.00 95.87 N -ATOM 11187 CA GLU A1401 -48.945 -11.234 52.302 1.00 92.14 C -ATOM 11188 C GLU A1401 -48.150 -9.962 52.044 1.00 97.17 C -ATOM 11189 O GLU A1401 -48.707 -8.858 52.058 1.00 88.04 O -ATOM 11190 CB GLU A1401 -48.698 -11.750 53.719 1.00 99.13 C -ATOM 11191 CG GLU A1401 -49.782 -12.683 54.233 1.00104.99 C -ATOM 11192 CD GLU A1401 -51.107 -11.971 54.444 1.00 97.45 C -ATOM 11193 OE1 GLU A1401 -51.088 -10.763 54.769 1.00 85.62 O -ATOM 11194 OE2 GLU A1401 -52.166 -12.618 54.281 1.00 98.02 O -ATOM 11195 N GLN A1402 -46.842 -10.099 51.801 1.00118.16 N -ATOM 11196 CA GLN A1402 -46.000 -8.931 51.557 1.00122.71 C -ATOM 11197 C GLN A1402 -46.434 -8.189 50.297 1.00120.72 C -ATOM 11198 O GLN A1402 -46.539 -6.956 50.293 1.00120.72 O -ATOM 11199 CB GLN A1402 -44.535 -9.354 51.450 1.00120.72 C -ATOM 11200 CG GLN A1402 -43.614 -8.256 50.933 1.00132.53 C -ATOM 11201 CD GLN A1402 -42.268 -8.788 50.478 1.00131.86 C -ATOM 11202 OE1 GLN A1402 -41.713 -9.705 51.084 1.00128.77 O -ATOM 11203 NE2 GLN A1402 -41.741 -8.221 49.397 1.00114.83 N -ATOM 11204 N THR A1403 -46.682 -8.929 49.212 1.00103.09 N -ATOM 11205 CA THR A1403 -47.111 -8.290 47.971 1.00100.83 C -ATOM 11206 C THR A1403 -48.440 -7.564 48.155 1.00104.21 C -ATOM 11207 O THR A1403 -48.603 -6.425 47.698 1.00101.17 O -ATOM 11208 CB THR A1403 -47.214 -9.326 46.848 1.00 91.04 C -ATOM 11209 OG1 THR A1403 -48.114 -10.370 47.239 1.00101.22 O -ATOM 11210 CG2 THR A1403 -45.856 -9.932 46.547 1.00 88.96 C -ATOM 11211 N LEU A1404 -49.394 -8.194 48.847 1.00109.64 N -ATOM 11212 CA LEU A1404 -50.702 -7.574 49.029 1.00106.88 C -ATOM 11213 C LEU A1404 -50.620 -6.349 49.934 1.00107.55 C -ATOM 11214 O LEU A1404 -51.308 -5.350 49.696 1.00106.96 O -ATOM 11215 CB LEU A1404 -51.696 -8.597 49.582 1.00106.39 C -ATOM 11216 CG LEU A1404 -52.525 -9.389 48.561 1.00103.95 C -ATOM 11217 CD1 LEU A1404 -51.646 -10.139 47.567 1.00 92.37 C -ATOM 11218 CD2 LEU A1404 -53.475 -10.351 49.263 1.00103.76 C -ATOM 11219 N SER A1405 -49.776 -6.393 50.969 1.00 98.09 N -ATOM 11220 CA SER A1405 -49.610 -5.217 51.819 1.00104.17 C -ATOM 11221 C SER A1405 -48.958 -4.071 51.055 1.00114.43 C -ATOM 11222 O SER A1405 -49.384 -2.913 51.177 1.00116.67 O -ATOM 11223 CB SER A1405 -48.790 -5.571 53.059 1.00109.22 C -ATOM 11224 OG SER A1405 -48.632 -4.441 53.900 1.00112.40 O -ATOM 11225 N ASP A1406 -47.923 -4.373 50.263 1.00118.37 N -ATOM 11226 CA ASP A1406 -47.289 -3.343 49.447 1.00119.09 C -ATOM 11227 C ASP A1406 -48.279 -2.741 48.460 1.00115.30 C -ATOM 11228 O ASP A1406 -48.252 -1.532 48.201 1.00112.16 O -ATOM 11229 CB ASP A1406 -46.086 -3.926 48.705 1.00119.89 C -ATOM 11230 CG ASP A1406 -45.018 -4.449 49.645 1.00124.84 C -ATOM 11231 OD1 ASP A1406 -45.231 -4.398 50.874 1.00125.13 O -ATOM 11232 OD2 ASP A1406 -43.963 -4.909 49.156 1.00126.25 O -ATOM 11233 N LEU A1407 -49.163 -3.570 47.900 1.00115.36 N -ATOM 11234 CA LEU A1407 -50.138 -3.060 46.944 1.00114.61 C -ATOM 11235 C LEU A1407 -51.213 -2.226 47.633 1.00119.22 C -ATOM 11236 O LEU A1407 -51.694 -1.239 47.063 1.00117.05 O -ATOM 11237 CB LEU A1407 -50.761 -4.223 46.168 1.00109.77 C -ATOM 11238 CG LEU A1407 -50.139 -4.515 44.796 1.00105.17 C -ATOM 11239 CD1 LEU A1407 -50.700 -5.792 44.180 1.00 83.51 C -ATOM 11240 CD2 LEU A1407 -50.353 -3.329 43.874 1.00101.66 C -ATOM 11241 N GLU A1408 -51.610 -2.605 48.853 1.00114.64 N -ATOM 11242 CA GLU A1408 -52.598 -1.816 49.581 1.00113.29 C -ATOM 11243 C GLU A1408 -52.038 -0.458 49.980 1.00114.71 C -ATOM 11244 O GLU A1408 -52.726 0.563 49.852 1.00114.63 O -ATOM 11245 CB GLU A1408 -53.081 -2.565 50.820 1.00118.04 C -ATOM 11246 CG GLU A1408 -53.704 -1.632 51.848 1.00125.52 C -ATOM 11247 CD GLU A1408 -54.605 -2.345 52.823 1.00126.55 C -ATOM 11248 OE1 GLU A1408 -54.477 -3.578 52.952 1.00120.72 O -ATOM 11249 OE2 GLU A1408 -55.444 -1.670 53.458 1.00126.98 O -ATOM 11250 N GLN A1409 -50.799 -0.423 50.480 1.00117.52 N -ATOM 11251 CA GLN A1409 -50.186 0.853 50.833 1.00118.54 C -ATOM 11252 C GLN A1409 -50.064 1.779 49.629 1.00109.60 C -ATOM 11253 O GLN A1409 -49.950 2.997 49.805 1.00 97.50 O -ATOM 11254 CB GLN A1409 -48.808 0.624 51.455 1.00123.86 C -ATOM 11255 CG GLN A1409 -48.303 1.790 52.291 1.00121.80 C -ATOM 11256 CD GLN A1409 -48.988 1.871 53.640 1.00127.22 C -ATOM 11257 OE1 GLN A1409 -48.719 1.065 54.532 1.00135.16 O -ATOM 11258 NE2 GLN A1409 -49.882 2.841 53.796 1.00128.63 N -ATOM 11259 N SER A1410 -50.090 1.229 48.417 1.00115.21 N -ATOM 11260 CA SER A1410 -50.056 2.015 47.194 1.00112.13 C -ATOM 11261 C SER A1410 -51.442 2.437 46.726 1.00111.59 C -ATOM 11262 O SER A1410 -51.554 3.072 45.672 1.00109.01 O -ATOM 11263 CB SER A1410 -49.353 1.226 46.086 1.00108.33 C -ATOM 11264 OG SER A1410 -48.011 0.937 46.448 1.00110.83 O -ATOM 11265 N LYS A1411 -52.488 2.105 47.488 1.00110.11 N -ATOM 11266 CA LYS A1411 -53.873 2.443 47.151 1.00101.16 C -ATOM 11267 C LYS A1411 -54.297 1.805 45.830 1.00 99.32 C -ATOM 11268 O LYS A1411 -55.048 2.393 45.050 1.00101.63 O -ATOM 11269 CB LYS A1411 -54.093 3.958 47.107 1.00107.14 C -ATOM 11270 CG LYS A1411 -53.386 4.756 48.194 1.00115.66 C -ATOM 11271 CD LYS A1411 -53.585 6.248 47.962 1.00117.33 C -ATOM 11272 CE LYS A1411 -52.336 7.049 48.295 1.00115.63 C -ATOM 11273 NZ LYS A1411 -52.062 7.098 49.757 1.00132.79 N -ATOM 11274 N CYS A1412 -53.808 0.593 45.567 1.00102.92 N -ATOM 11275 CA CYS A1412 -54.177 -0.131 44.359 1.00108.27 C -ATOM 11276 C CYS A1412 -55.113 -1.296 44.620 1.00114.50 C -ATOM 11277 O CYS A1412 -55.835 -1.704 43.704 1.00111.29 O -ATOM 11278 CB CYS A1412 -52.928 -0.662 43.640 1.00110.09 C -ATOM 11279 SG CYS A1412 -51.880 0.612 42.909 1.00 96.57 S -ATOM 11280 N ILE A1413 -55.104 -1.851 45.833 1.00136.94 N -ATOM 11281 CA ILE A1413 -55.977 -2.953 46.202 1.00138.03 C -ATOM 11282 C ILE A1413 -56.625 -2.631 47.541 1.00140.90 C -ATOM 11283 O ILE A1413 -56.191 -1.741 48.274 1.00142.31 O -ATOM 11284 CB ILE A1413 -55.228 -4.304 46.283 1.00135.63 C -ATOM 11285 CG1 ILE A1413 -54.623 -4.509 47.671 1.00134.76 C -ATOM 11286 CG2 ILE A1413 -54.120 -4.367 45.261 1.00131.24 C -ATOM 11287 CD1 ILE A1413 -53.884 -5.821 47.813 1.00130.33 C -ATOM 11288 N SER A1414 -57.687 -3.369 47.845 1.00138.06 N -ATOM 11289 CA SER A1414 -58.312 -3.339 49.158 1.00126.22 C -ATOM 11290 C SER A1414 -58.502 -4.771 49.626 1.00123.30 C -ATOM 11291 O SER A1414 -59.035 -5.601 48.885 1.00121.63 O -ATOM 11292 CB SER A1414 -59.653 -2.601 49.129 1.00128.29 C -ATOM 11293 OG SER A1414 -59.460 -1.200 49.040 1.00134.29 O -ATOM 11294 N ILE A1415 -58.054 -5.062 50.842 1.00122.24 N -ATOM 11295 CA ILE A1415 -58.158 -6.395 51.421 1.00131.17 C -ATOM 11296 C ILE A1415 -59.203 -6.366 52.528 1.00141.65 C -ATOM 11297 O ILE A1415 -59.281 -5.406 53.306 1.00134.54 O -ATOM 11298 CB ILE A1415 -56.794 -6.896 51.941 1.00127.42 C -ATOM 11299 CG1 ILE A1415 -56.869 -8.373 52.334 1.00138.58 C -ATOM 11300 CG2 ILE A1415 -56.319 -6.070 53.121 1.00136.10 C -ATOM 11301 CD1 ILE A1415 -55.520 -8.979 52.671 1.00126.14 C -ATOM 11302 N GLU A1416 -60.030 -7.407 52.573 1.00143.00 N -ATOM 11303 CA GLU A1416 -61.028 -7.575 53.617 1.00150.78 C -ATOM 11304 C GLU A1416 -60.887 -8.970 54.207 1.00158.98 C -ATOM 11305 O GLU A1416 -60.544 -9.924 53.503 1.00158.85 O -ATOM 11306 CB GLU A1416 -62.452 -7.345 53.082 1.00154.98 C -ATOM 11307 CG GLU A1416 -63.562 -7.478 54.127 1.00159.30 C -ATOM 11308 CD GLU A1416 -63.280 -6.707 55.408 1.00153.58 C -ATOM 11309 OE1 GLU A1416 -62.709 -5.599 55.337 1.00151.08 O -ATOM 11310 OE2 GLU A1416 -63.628 -7.217 56.493 1.00152.46 O -ATOM 11311 N ASP A1417 -61.159 -9.073 55.511 1.00166.58 N -ATOM 11312 CA ASP A1417 -60.840 -10.267 56.284 1.00170.43 C -ATOM 11313 C ASP A1417 -59.368 -10.599 56.087 1.00178.66 C -ATOM 11314 O ASP A1417 -58.492 -9.781 56.385 1.00169.41 O -ATOM 11315 CB ASP A1417 -61.716 -11.458 55.875 1.00168.22 C -ATOM 11316 CG ASP A1417 -63.175 -11.083 55.695 1.00159.02 C -ATOM 11317 OD1 ASP A1417 -63.531 -10.591 54.605 1.00155.61 O -ATOM 11318 OD2 ASP A1417 -63.967 -11.287 56.639 1.00160.02 O -ATOM 11319 N GLU A1418 -59.094 -11.795 55.572 1.00210.82 N -ATOM 11320 CA GLU A1418 -57.756 -12.167 55.143 1.00204.05 C -ATOM 11321 C GLU A1418 -57.726 -12.754 53.742 1.00200.69 C -ATOM 11322 O GLU A1418 -56.634 -12.926 53.189 1.00200.04 O -ATOM 11323 CB GLU A1418 -57.132 -13.170 56.127 1.00208.18 C -ATOM 11324 CG GLU A1418 -58.091 -14.244 56.628 1.00213.68 C -ATOM 11325 CD GLU A1418 -58.369 -15.321 55.596 1.00217.36 C -ATOM 11326 OE1 GLU A1418 -57.489 -15.575 54.746 1.00208.44 O -ATOM 11327 OE2 GLU A1418 -59.469 -15.912 55.636 1.00213.34 O -ATOM 11328 N MET A1419 -58.881 -13.055 53.150 1.00180.79 N -ATOM 11329 CA MET A1419 -58.948 -13.660 51.827 1.00179.51 C -ATOM 11330 C MET A1419 -59.205 -12.615 50.750 1.00177.75 C -ATOM 11331 O MET A1419 -58.289 -12.222 50.021 1.00173.87 O -ATOM 11332 CB MET A1419 -60.047 -14.728 51.786 1.00184.74 C -ATOM 11333 CG MET A1419 -59.667 -16.051 52.427 1.00188.16 C -ATOM 11334 SD MET A1419 -58.520 -17.009 51.420 1.00193.99 S -ATOM 11335 CE MET A1419 -58.034 -18.287 52.578 1.00180.73 C -ATOM 11336 N ASP A1420 -60.448 -12.151 50.663 1.00151.72 N -ATOM 11337 CA ASP A1420 -60.905 -11.413 49.495 1.00141.87 C -ATOM 11338 C ASP A1420 -60.177 -10.083 49.338 1.00138.11 C -ATOM 11339 O ASP A1420 -59.973 -9.344 50.305 1.00134.25 O -ATOM 11340 CB ASP A1420 -62.412 -11.186 49.583 1.00133.65 C -ATOM 11341 CG ASP A1420 -63.194 -12.478 49.479 1.00139.47 C -ATOM 11342 OD1 ASP A1420 -62.808 -13.458 50.152 1.00135.95 O -ATOM 11343 OD2 ASP A1420 -64.189 -12.517 48.725 1.00147.32 O -ATOM 11344 N VAL A1421 -59.779 -9.795 48.099 1.00133.69 N -ATOM 11345 CA VAL A1421 -59.163 -8.532 47.719 1.00126.07 C -ATOM 11346 C VAL A1421 -59.888 -7.997 46.493 1.00122.01 C -ATOM 11347 O VAL A1421 -60.475 -8.755 45.713 1.00115.16 O -ATOM 11348 CB VAL A1421 -57.650 -8.685 47.443 1.00120.82 C -ATOM 11349 CG1 VAL A1421 -56.880 -8.767 48.748 1.00127.18 C -ATOM 11350 CG2 VAL A1421 -57.390 -9.921 46.604 1.00116.52 C -ATOM 11351 N ALA A1422 -59.851 -6.679 46.329 1.00128.75 N -ATOM 11352 CA ALA A1422 -60.569 -6.009 45.256 1.00126.58 C -ATOM 11353 C ALA A1422 -59.703 -4.913 44.654 1.00122.56 C -ATOM 11354 O ALA A1422 -58.923 -4.270 45.367 1.00118.54 O -ATOM 11355 CB ALA A1422 -61.890 -5.401 45.755 1.00122.45 C -ATOM 11356 N PRO A1423 -59.820 -4.678 43.349 1.00107.96 N -ATOM 11357 CA PRO A1423 -59.033 -3.617 42.714 1.00110.71 C -ATOM 11358 C PRO A1423 -59.531 -2.235 43.103 1.00108.22 C -ATOM 11359 O PRO A1423 -60.684 -2.036 43.488 1.00111.44 O -ATOM 11360 CB PRO A1423 -59.235 -3.867 41.214 1.00109.19 C -ATOM 11361 CG PRO A1423 -59.812 -5.243 41.110 1.00109.29 C -ATOM 11362 CD PRO A1423 -60.586 -5.457 42.366 1.00107.21 C -ATOM 11363 N LEU A1424 -58.628 -1.267 42.991 1.00106.64 N -ATOM 11364 CA LEU A1424 -58.941 0.137 43.196 1.00104.69 C -ATOM 11365 C LEU A1424 -58.588 0.903 41.928 1.00100.65 C -ATOM 11366 O LEU A1424 -57.817 0.427 41.092 1.00104.50 O -ATOM 11367 CB LEU A1424 -58.184 0.707 44.407 1.00105.90 C -ATOM 11368 CG LEU A1424 -58.717 1.987 45.059 1.00106.29 C -ATOM 11369 CD1 LEU A1424 -58.025 3.237 44.518 1.00107.85 C -ATOM 11370 CD2 LEU A1424 -60.225 2.081 44.871 1.00106.27 C -ATOM 11371 N ASN A1425 -59.174 2.097 41.796 1.00100.33 N -ATOM 11372 CA ASN A1425 -58.967 2.942 40.623 1.00100.76 C -ATOM 11373 C ASN A1425 -57.499 3.026 40.212 1.00102.69 C -ATOM 11374 O ASN A1425 -57.161 2.836 39.037 1.00107.50 O -ATOM 11375 CB ASN A1425 -59.530 4.338 40.902 1.00104.27 C -ATOM 11376 CG ASN A1425 -59.228 5.322 39.791 1.00106.81 C -ATOM 11377 OD1 ASN A1425 -58.496 6.292 39.990 1.00101.89 O -ATOM 11378 ND2 ASN A1425 -59.786 5.073 38.609 1.00109.29 N -ATOM 11379 N LEU A1426 -56.611 3.297 41.175 1.00105.07 N -ATOM 11380 CA LEU A1426 -55.181 3.355 40.880 1.00106.68 C -ATOM 11381 C LEU A1426 -54.686 2.051 40.267 1.00101.09 C -ATOM 11382 O LEU A1426 -54.027 2.055 39.222 1.00100.81 O -ATOM 11383 CB LEU A1426 -54.391 3.678 42.150 1.00109.37 C -ATOM 11384 CG LEU A1426 -54.465 5.110 42.682 1.00113.94 C -ATOM 11385 CD1 LEU A1426 -53.468 5.313 43.812 1.00114.24 C -ATOM 11386 CD2 LEU A1426 -54.229 6.120 41.567 1.00105.09 C -ATOM 11387 N GLY A1427 -54.995 0.922 40.905 1.00100.73 N -ATOM 11388 CA GLY A1427 -54.568 -0.358 40.367 1.00 96.77 C -ATOM 11389 C GLY A1427 -55.228 -0.694 39.045 1.00 99.20 C -ATOM 11390 O GLY A1427 -54.605 -1.303 38.170 1.00106.68 O -ATOM 11391 N MET A1428 -56.489 -0.289 38.874 1.00 95.12 N -ATOM 11392 CA MET A1428 -57.193 -0.543 37.621 1.00 95.16 C -ATOM 11393 C MET A1428 -56.513 0.163 36.456 1.00101.57 C -ATOM 11394 O MET A1428 -56.263 -0.444 35.409 1.00103.81 O -ATOM 11395 CB MET A1428 -58.652 -0.105 37.738 1.00 99.31 C -ATOM 11396 CG MET A1428 -59.441 -0.868 38.782 1.00103.93 C -ATOM 11397 SD MET A1428 -61.156 -1.098 38.301 1.00102.82 S -ATOM 11398 CE MET A1428 -61.182 -2.866 38.007 1.00 93.14 C -ATOM 11399 N ILE A1429 -56.202 1.452 36.618 1.00100.66 N -ATOM 11400 CA ILE A1429 -55.529 2.162 35.533 1.00102.32 C -ATOM 11401 C ILE A1429 -54.037 1.846 35.473 1.00 95.77 C -ATOM 11402 O ILE A1429 -53.389 2.159 34.469 1.00100.82 O -ATOM 11403 CB ILE A1429 -55.764 3.681 35.627 1.00104.16 C -ATOM 11404 CG1 ILE A1429 -55.387 4.224 37.007 1.00 95.63 C -ATOM 11405 CG2 ILE A1429 -57.215 4.017 35.300 1.00 98.86 C -ATOM 11406 CD1 ILE A1429 -53.985 4.758 37.095 1.00105.45 C -ATOM 11407 N ALA A1430 -53.466 1.234 36.512 1.00 95.30 N -ATOM 11408 CA ALA A1430 -52.091 0.759 36.406 1.00 98.85 C -ATOM 11409 C ALA A1430 -52.015 -0.529 35.600 1.00101.10 C -ATOM 11410 O ALA A1430 -51.041 -0.756 34.873 1.00 98.16 O -ATOM 11411 CB ALA A1430 -51.496 0.549 37.797 1.00103.42 C -ATOM 11412 N ALA A1431 -53.028 -1.386 35.725 1.00100.02 N -ATOM 11413 CA ALA A1431 -53.071 -2.597 34.918 1.00 99.38 C -ATOM 11414 C ALA A1431 -53.593 -2.322 33.515 1.00105.90 C -ATOM 11415 O ALA A1431 -53.263 -3.060 32.580 1.00107.46 O -ATOM 11416 CB ALA A1431 -53.931 -3.657 35.604 1.00101.11 C -ATOM 11417 N TYR A1432 -54.403 -1.272 33.350 1.00102.46 N -ATOM 11418 CA TYR A1432 -54.915 -0.923 32.029 1.00105.36 C -ATOM 11419 C TYR A1432 -53.810 -0.417 31.112 1.00104.19 C -ATOM 11420 O TYR A1432 -53.849 -0.663 29.903 1.00114.01 O -ATOM 11421 CB TYR A1432 -56.020 0.128 32.160 1.00111.06 C -ATOM 11422 CG TYR A1432 -56.764 0.419 30.873 1.00117.14 C -ATOM 11423 CD1 TYR A1432 -57.902 -0.298 30.530 1.00119.27 C -ATOM 11424 CD2 TYR A1432 -56.335 1.416 30.006 1.00118.31 C -ATOM 11425 CE1 TYR A1432 -58.587 -0.035 29.355 1.00129.34 C -ATOM 11426 CE2 TYR A1432 -57.013 1.687 28.830 1.00123.61 C -ATOM 11427 CZ TYR A1432 -58.138 0.959 28.509 1.00128.87 C -ATOM 11428 OH TYR A1432 -58.814 1.227 27.338 1.00135.42 O -ATOM 11429 N TYR A1433 -52.822 0.287 31.663 1.00101.14 N -ATOM 11430 CA TYR A1433 -51.744 0.877 30.879 1.00 97.06 C -ATOM 11431 C TYR A1433 -50.417 0.157 31.059 1.00 90.79 C -ATOM 11432 O TYR A1433 -49.388 0.690 30.644 1.00 92.16 O -ATOM 11433 CB TYR A1433 -51.569 2.357 31.231 1.00 93.84 C -ATOM 11434 CG TYR A1433 -52.762 3.210 30.884 1.00100.66 C -ATOM 11435 CD1 TYR A1433 -53.847 3.293 31.740 1.00105.45 C -ATOM 11436 CD2 TYR A1433 -52.803 3.934 29.701 1.00106.30 C -ATOM 11437 CE1 TYR A1433 -54.940 4.067 31.433 1.00109.02 C -ATOM 11438 CE2 TYR A1433 -53.897 4.715 29.382 1.00106.78 C -ATOM 11439 CZ TYR A1433 -54.963 4.775 30.251 1.00106.37 C -ATOM 11440 OH TYR A1433 -56.053 5.554 29.939 1.00106.96 O -ATOM 11441 N TYR A1434 -50.408 -1.026 31.672 1.00 96.19 N -ATOM 11442 CA TYR A1434 -49.182 -1.797 31.879 1.00 96.13 C -ATOM 11443 C TYR A1434 -48.111 -0.935 32.552 1.00 98.75 C -ATOM 11444 O TYR A1434 -47.006 -0.746 32.039 1.00 95.72 O -ATOM 11445 CB TYR A1434 -48.679 -2.369 30.550 1.00 88.00 C -ATOM 11446 CG TYR A1434 -47.859 -3.635 30.657 1.00 83.18 C -ATOM 11447 CD1 TYR A1434 -46.483 -3.584 30.833 1.00 86.19 C -ATOM 11448 CD2 TYR A1434 -48.458 -4.883 30.550 1.00 87.45 C -ATOM 11449 CE1 TYR A1434 -45.729 -4.741 30.917 1.00 86.18 C -ATOM 11450 CE2 TYR A1434 -47.715 -6.045 30.634 1.00 89.48 C -ATOM 11451 CZ TYR A1434 -46.350 -5.970 30.816 1.00 88.59 C -ATOM 11452 OH TYR A1434 -45.605 -7.126 30.898 1.00 81.33 O -ATOM 11453 N ILE A1435 -48.471 -0.392 33.715 1.00 97.87 N -ATOM 11454 CA ILE A1435 -47.633 0.551 34.447 1.00 93.09 C -ATOM 11455 C ILE A1435 -47.399 0.021 35.855 1.00 97.17 C -ATOM 11456 O ILE A1435 -48.326 -0.478 36.504 1.00 97.01 O -ATOM 11457 CB ILE A1435 -48.265 1.959 34.484 1.00 89.30 C -ATOM 11458 CG1 ILE A1435 -48.282 2.562 33.078 1.00 88.39 C -ATOM 11459 CG2 ILE A1435 -47.521 2.869 35.453 1.00 88.55 C -ATOM 11460 CD1 ILE A1435 -48.731 4.001 33.030 1.00 94.00 C -ATOM 11461 N ASN A1436 -46.154 0.131 36.317 1.00 95.52 N -ATOM 11462 CA ASN A1436 -45.778 -0.336 37.645 1.00 90.35 C -ATOM 11463 C ASN A1436 -46.558 0.415 38.722 1.00 93.66 C -ATOM 11464 O ASN A1436 -46.894 1.593 38.570 1.00 99.10 O -ATOM 11465 CB ASN A1436 -44.270 -0.158 37.846 1.00 87.86 C -ATOM 11466 CG ASN A1436 -43.758 -0.833 39.103 1.00 90.03 C -ATOM 11467 OD1 ASN A1436 -43.372 -0.168 40.062 1.00 92.84 O -ATOM 11468 ND2 ASN A1436 -43.742 -2.161 39.101 1.00 85.08 N -ATOM 11469 N TYR A1437 -46.850 -0.287 39.823 1.00 93.43 N -ATOM 11470 CA TYR A1437 -47.650 0.304 40.893 1.00 94.40 C -ATOM 11471 C TYR A1437 -46.906 1.424 41.611 1.00 98.85 C -ATOM 11472 O TYR A1437 -47.540 2.346 42.139 1.00 97.43 O -ATOM 11473 CB TYR A1437 -48.076 -0.774 41.892 1.00 97.30 C -ATOM 11474 CG TYR A1437 -46.942 -1.335 42.724 1.00 94.75 C -ATOM 11475 CD1 TYR A1437 -46.107 -2.322 42.219 1.00 92.43 C -ATOM 11476 CD2 TYR A1437 -46.714 -0.884 44.018 1.00101.15 C -ATOM 11477 CE1 TYR A1437 -45.069 -2.834 42.975 1.00 97.79 C -ATOM 11478 CE2 TYR A1437 -45.680 -1.395 44.785 1.00104.43 C -ATOM 11479 CZ TYR A1437 -44.863 -2.373 44.260 1.00101.78 C -ATOM 11480 OH TYR A1437 -43.835 -2.884 45.022 1.00 98.19 O -ATOM 11481 N THR A1438 -45.571 1.359 41.652 1.00 96.92 N -ATOM 11482 CA THR A1438 -44.790 2.449 42.231 1.00 96.20 C -ATOM 11483 C THR A1438 -44.974 3.737 41.440 1.00 97.54 C -ATOM 11484 O THR A1438 -45.089 4.824 42.021 1.00 95.26 O -ATOM 11485 CB THR A1438 -43.309 2.066 42.283 1.00 99.28 C -ATOM 11486 OG1 THR A1438 -43.130 0.952 43.168 1.00107.56 O -ATOM 11487 CG2 THR A1438 -42.456 3.241 42.758 1.00 94.55 C -ATOM 11488 N THR A1439 -45.008 3.633 40.109 1.00 97.54 N -ATOM 11489 CA THR A1439 -45.206 4.814 39.276 1.00 95.11 C -ATOM 11490 C THR A1439 -46.568 5.444 39.534 1.00100.56 C -ATOM 11491 O THR A1439 -46.689 6.673 39.611 1.00100.65 O -ATOM 11492 CB THR A1439 -45.054 4.442 37.802 1.00 99.94 C -ATOM 11493 OG1 THR A1439 -43.765 3.851 37.589 1.00103.34 O -ATOM 11494 CG2 THR A1439 -45.188 5.673 36.926 1.00105.08 C -ATOM 11495 N ILE A1440 -47.602 4.618 39.703 1.00109.00 N -ATOM 11496 CA ILE A1440 -48.940 5.145 39.944 1.00103.99 C -ATOM 11497 C ILE A1440 -49.042 5.744 41.342 1.00103.13 C -ATOM 11498 O ILE A1440 -49.672 6.791 41.536 1.00106.09 O -ATOM 11499 CB ILE A1440 -49.993 4.048 39.703 1.00108.64 C -ATOM 11500 CG1 ILE A1440 -50.324 3.975 38.213 1.00106.91 C -ATOM 11501 CG2 ILE A1440 -51.246 4.302 40.515 1.00119.49 C -ATOM 11502 CD1 ILE A1440 -50.543 5.336 37.581 1.00108.77 C -ATOM 11503 N GLU A1441 -48.420 5.105 42.336 1.00 96.23 N -ATOM 11504 CA GLU A1441 -48.388 5.689 43.674 1.00100.49 C -ATOM 11505 C GLU A1441 -47.691 7.045 43.664 1.00 98.86 C -ATOM 11506 O GLU A1441 -48.173 8.008 44.278 1.00102.80 O -ATOM 11507 CB GLU A1441 -47.694 4.737 44.649 1.00100.66 C -ATOM 11508 CG GLU A1441 -47.521 5.310 46.050 1.00 94.84 C -ATOM 11509 CD GLU A1441 -46.748 4.389 46.976 1.00100.24 C -ATOM 11510 OE1 GLU A1441 -46.979 3.162 46.937 1.00 96.02 O -ATOM 11511 OE2 GLU A1441 -45.901 4.894 47.741 1.00111.39 O -ATOM 11512 N LEU A1442 -46.556 7.141 42.968 1.00 97.75 N -ATOM 11513 CA LEU A1442 -45.838 8.407 42.891 1.00 97.45 C -ATOM 11514 C LEU A1442 -46.670 9.461 42.173 1.00 98.13 C -ATOM 11515 O LEU A1442 -46.701 10.627 42.586 1.00 96.59 O -ATOM 11516 CB LEU A1442 -44.493 8.196 42.193 1.00 95.68 C -ATOM 11517 CG LEU A1442 -43.350 9.179 42.470 1.00101.94 C -ATOM 11518 CD1 LEU A1442 -43.475 10.452 41.640 1.00 99.50 C -ATOM 11519 CD2 LEU A1442 -43.281 9.506 43.954 1.00 99.36 C -ATOM 11520 N PHE A1443 -47.358 9.066 41.098 1.00 98.31 N -ATOM 11521 CA PHE A1443 -48.232 9.993 40.386 1.00 93.95 C -ATOM 11522 C PHE A1443 -49.330 10.514 41.300 1.00 98.02 C -ATOM 11523 O PHE A1443 -49.609 11.718 41.333 1.00 96.93 O -ATOM 11524 CB PHE A1443 -48.839 9.308 39.161 1.00 96.73 C -ATOM 11525 CG PHE A1443 -47.890 9.175 38.002 1.00105.08 C -ATOM 11526 CD1 PHE A1443 -46.676 9.840 37.999 1.00 98.50 C -ATOM 11527 CD2 PHE A1443 -48.222 8.393 36.905 1.00108.28 C -ATOM 11528 CE1 PHE A1443 -45.807 9.722 36.930 1.00101.32 C -ATOM 11529 CE2 PHE A1443 -47.357 8.271 35.832 1.00 97.42 C -ATOM 11530 CZ PHE A1443 -46.149 8.937 35.844 1.00 95.25 C -ATOM 11531 N SER A1444 -49.958 9.616 42.061 1.00104.57 N -ATOM 11532 CA SER A1444 -51.068 10.014 42.920 1.00 97.12 C -ATOM 11533 C SER A1444 -50.600 10.924 44.047 1.00103.34 C -ATOM 11534 O SER A1444 -51.301 11.875 44.413 1.00103.10 O -ATOM 11535 CB SER A1444 -51.766 8.776 43.485 1.00 95.60 C -ATOM 11536 OG SER A1444 -50.931 8.090 44.400 1.00103.36 O -ATOM 11537 N MET A1445 -49.417 10.657 44.609 1.00107.30 N -ATOM 11538 CA MET A1445 -48.950 11.477 45.723 1.00105.14 C -ATOM 11539 C MET A1445 -48.369 12.809 45.261 1.00106.52 C -ATOM 11540 O MET A1445 -48.399 13.785 46.019 1.00116.13 O -ATOM 11541 CB MET A1445 -47.916 10.714 46.555 1.00 97.68 C -ATOM 11542 CG MET A1445 -46.636 10.397 45.805 1.00117.20 C -ATOM 11543 SD MET A1445 -45.157 10.470 46.835 1.00130.93 S -ATOM 11544 CE MET A1445 -44.856 12.236 46.881 1.00109.00 C -ATOM 11545 N SER A1446 -47.859 12.877 44.031 1.00101.96 N -ATOM 11546 CA SER A1446 -47.140 14.057 43.565 1.00102.36 C -ATOM 11547 C SER A1446 -47.998 15.028 42.763 1.00 98.75 C -ATOM 11548 O SER A1446 -47.771 16.240 42.835 1.00 96.59 O -ATOM 11549 CB SER A1446 -45.935 13.632 42.722 1.00103.20 C -ATOM 11550 OG SER A1446 -45.114 12.724 43.432 1.00 99.80 O -ATOM 11551 N LEU A1447 -48.967 14.538 41.998 1.00 95.13 N -ATOM 11552 CA LEU A1447 -49.824 15.420 41.214 1.00 95.95 C -ATOM 11553 C LEU A1447 -50.723 16.240 42.134 1.00108.52 C -ATOM 11554 O LEU A1447 -51.590 15.685 42.819 1.00103.24 O -ATOM 11555 CB LEU A1447 -50.662 14.598 40.240 1.00 97.32 C -ATOM 11556 CG LEU A1447 -49.953 14.142 38.968 1.00 98.18 C -ATOM 11557 CD1 LEU A1447 -50.456 12.784 38.511 1.00 92.95 C -ATOM 11558 CD2 LEU A1447 -50.141 15.176 37.867 1.00105.92 C -ATOM 11559 N ASN A1448 -50.525 17.558 42.145 1.00107.60 N -ATOM 11560 CA ASN A1448 -51.333 18.450 42.965 1.00109.33 C -ATOM 11561 C ASN A1448 -52.397 19.139 42.120 1.00119.45 C -ATOM 11562 O ASN A1448 -52.456 18.999 40.896 1.00117.13 O -ATOM 11563 CB ASN A1448 -50.468 19.500 43.671 1.00112.46 C -ATOM 11564 CG ASN A1448 -50.112 20.668 42.766 1.00123.74 C -ATOM 11565 OD1 ASN A1448 -50.605 21.784 42.940 1.00127.91 O -ATOM 11566 ND2 ASN A1448 -49.245 20.414 41.794 1.00122.64 N -ATOM 11567 N ALA A1449 -53.242 19.911 42.801 1.00135.09 N -ATOM 11568 CA ALA A1449 -54.377 20.545 42.147 1.00137.51 C -ATOM 11569 C ALA A1449 -53.964 21.621 41.150 1.00136.68 C -ATOM 11570 O ALA A1449 -54.800 22.062 40.355 1.00132.87 O -ATOM 11571 CB ALA A1449 -55.313 21.142 43.202 1.00135.08 C -ATOM 11572 N LYS A1450 -52.697 22.052 41.168 1.00134.02 N -ATOM 11573 CA LYS A1450 -52.215 23.141 40.330 1.00136.60 C -ATOM 11574 C LYS A1450 -50.867 22.728 39.730 1.00137.86 C -ATOM 11575 O LYS A1450 -49.825 23.329 39.986 1.00141.40 O -ATOM 11576 CB LYS A1450 -52.093 24.440 41.130 1.00138.91 C -ATOM 11577 CG LYS A1450 -53.362 24.855 41.864 1.00142.42 C -ATOM 11578 CD LYS A1450 -53.047 25.810 43.005 1.00139.26 C -ATOM 11579 CE LYS A1450 -52.324 27.047 42.502 1.00144.33 C -ATOM 11580 NZ LYS A1450 -51.902 27.933 43.619 1.00140.43 N -ATOM 11581 N THR A1451 -50.882 21.681 38.912 1.00132.02 N -ATOM 11582 CA THR A1451 -49.666 21.137 38.322 1.00125.47 C -ATOM 11583 C THR A1451 -49.538 21.637 36.888 1.00125.98 C -ATOM 11584 O THR A1451 -50.383 21.326 36.041 1.00121.94 O -ATOM 11585 CB THR A1451 -49.672 19.609 38.358 1.00119.65 C -ATOM 11586 OG1 THR A1451 -50.318 19.161 39.556 1.00121.56 O -ATOM 11587 CG2 THR A1451 -48.248 19.077 38.343 1.00114.63 C -ATOM 11588 N LYS A1452 -48.485 22.403 36.622 1.00127.35 N -ATOM 11589 CA LYS A1452 -48.230 22.954 35.300 1.00128.41 C -ATOM 11590 C LYS A1452 -47.358 22.007 34.477 1.00128.19 C -ATOM 11591 O LYS A1452 -46.887 20.975 34.959 1.00126.67 O -ATOM 11592 CB LYS A1452 -47.572 24.331 35.411 1.00128.94 C -ATOM 11593 CG LYS A1452 -48.530 25.502 35.223 1.00135.02 C -ATOM 11594 CD LYS A1452 -49.704 25.443 36.193 1.00137.84 C -ATOM 11595 CE LYS A1452 -49.252 25.604 37.635 1.00131.84 C -ATOM 11596 NZ LYS A1452 -50.407 25.622 38.572 1.00131.64 N -ATOM 11597 N VAL A1453 -47.135 22.385 33.215 1.00116.85 N -ATOM 11598 CA VAL A1453 -46.435 21.506 32.281 1.00107.71 C -ATOM 11599 C VAL A1453 -45.017 21.209 32.751 1.00103.72 C -ATOM 11600 O VAL A1453 -44.510 20.100 32.546 1.00101.59 O -ATOM 11601 CB VAL A1453 -46.443 22.115 30.866 1.00104.41 C -ATOM 11602 CG1 VAL A1453 -46.062 21.061 29.837 1.00 95.11 C -ATOM 11603 CG2 VAL A1453 -47.811 22.711 30.551 1.00107.41 C -ATOM 11604 N ARG A1454 -44.353 22.180 33.385 1.00102.11 N -ATOM 11605 CA ARG A1454 -43.020 21.929 33.929 1.00103.79 C -ATOM 11606 C ARG A1454 -43.060 20.823 34.979 1.00103.98 C -ATOM 11607 O ARG A1454 -42.289 19.855 34.916 1.00100.26 O -ATOM 11608 CB ARG A1454 -42.441 23.215 34.519 1.00104.44 C -ATOM 11609 CG ARG A1454 -41.136 23.008 35.269 1.00110.50 C -ATOM 11610 CD ARG A1454 -40.752 24.234 36.083 1.00119.09 C -ATOM 11611 NE ARG A1454 -40.313 23.872 37.427 1.00128.16 N -ATOM 11612 CZ ARG A1454 -39.055 23.625 37.769 1.00131.70 C -ATOM 11613 NH1 ARG A1454 -38.068 23.710 36.890 1.00118.20 N -ATOM 11614 NH2 ARG A1454 -38.780 23.282 39.026 1.00127.53 N -ATOM 11615 N GLY A1455 -43.962 20.953 35.955 1.00103.44 N -ATOM 11616 CA GLY A1455 -44.136 19.894 36.933 1.00 96.55 C -ATOM 11617 C GLY A1455 -44.623 18.601 36.314 1.00 99.12 C -ATOM 11618 O GLY A1455 -44.286 17.515 36.793 1.00 98.14 O -ATOM 11619 N LEU A1456 -45.420 18.697 35.247 1.00102.00 N -ATOM 11620 CA LEU A1456 -45.834 17.507 34.510 1.00100.20 C -ATOM 11621 C LEU A1456 -44.624 16.730 34.007 1.00 97.05 C -ATOM 11622 O LEU A1456 -44.517 15.516 34.220 1.00 97.45 O -ATOM 11623 CB LEU A1456 -46.735 17.908 33.341 1.00103.81 C -ATOM 11624 CG LEU A1456 -48.256 17.923 33.493 1.00 94.38 C -ATOM 11625 CD1 LEU A1456 -48.690 18.426 34.854 1.00108.62 C -ATOM 11626 CD2 LEU A1456 -48.839 18.796 32.410 1.00 90.82 C -ATOM 11627 N ILE A1457 -43.697 17.423 33.340 1.00 96.01 N -ATOM 11628 CA ILE A1457 -42.490 16.773 32.832 1.00 97.19 C -ATOM 11629 C ILE A1457 -41.653 16.225 33.982 1.00 93.48 C -ATOM 11630 O ILE A1457 -41.097 15.121 33.894 1.00 89.00 O -ATOM 11631 CB ILE A1457 -41.680 17.755 31.965 1.00 95.34 C -ATOM 11632 CG1 ILE A1457 -42.549 18.316 30.840 1.00 95.87 C -ATOM 11633 CG2 ILE A1457 -40.449 17.071 31.395 1.00 89.79 C -ATOM 11634 CD1 ILE A1457 -41.971 19.548 30.177 1.00 96.27 C -ATOM 11635 N GLU A1458 -41.547 16.988 35.075 1.00 93.75 N -ATOM 11636 CA GLU A1458 -40.782 16.525 36.231 1.00 90.42 C -ATOM 11637 C GLU A1458 -41.327 15.206 36.761 1.00 88.56 C -ATOM 11638 O GLU A1458 -40.575 14.246 36.968 1.00 86.77 O -ATOM 11639 CB GLU A1458 -40.790 17.583 37.333 1.00 91.09 C -ATOM 11640 CG GLU A1458 -39.901 18.779 37.064 1.00100.35 C -ATOM 11641 CD GLU A1458 -39.367 19.395 38.343 1.00111.49 C -ATOM 11642 OE1 GLU A1458 -39.096 18.637 39.300 1.00114.90 O -ATOM 11643 OE2 GLU A1458 -39.218 20.633 38.394 1.00116.66 O -ATOM 11644 N ILE A1459 -42.640 15.139 36.984 1.00 99.24 N -ATOM 11645 CA ILE A1459 -43.237 13.920 37.521 1.00101.23 C -ATOM 11646 C ILE A1459 -43.147 12.782 36.511 1.00101.98 C -ATOM 11647 O ILE A1459 -42.996 11.614 36.894 1.00100.48 O -ATOM 11648 CB ILE A1459 -44.689 14.190 37.956 1.00107.81 C -ATOM 11649 CG1 ILE A1459 -44.730 15.330 38.975 1.00109.92 C -ATOM 11650 CG2 ILE A1459 -45.309 12.946 38.565 1.00105.70 C -ATOM 11651 CD1 ILE A1459 -46.126 15.749 39.371 1.00100.21 C -ATOM 11652 N ILE A1460 -43.220 13.092 35.213 1.00 99.95 N -ATOM 11653 CA ILE A1460 -43.102 12.054 34.191 1.00 91.33 C -ATOM 11654 C ILE A1460 -41.718 11.421 34.233 1.00 88.44 C -ATOM 11655 O ILE A1460 -41.573 10.192 34.220 1.00 80.89 O -ATOM 11656 CB ILE A1460 -43.414 12.634 32.801 1.00 86.91 C -ATOM 11657 CG1 ILE A1460 -44.922 12.729 32.591 1.00 85.37 C -ATOM 11658 CG2 ILE A1460 -42.778 11.787 31.712 1.00 97.64 C -ATOM 11659 CD1 ILE A1460 -45.621 11.395 32.665 1.00 97.27 C -ATOM 11660 N SER A1461 -40.677 12.255 34.289 1.00 87.34 N -ATOM 11661 CA SER A1461 -39.312 11.744 34.272 1.00 85.92 C -ATOM 11662 C SER A1461 -38.974 10.930 35.516 1.00 90.73 C -ATOM 11663 O SER A1461 -37.993 10.178 35.501 1.00 82.33 O -ATOM 11664 CB SER A1461 -38.325 12.902 34.117 1.00 85.51 C -ATOM 11665 OG SER A1461 -38.407 13.799 35.211 1.00 90.61 O -ATOM 11666 N ASN A1462 -39.764 11.051 36.584 1.00 91.97 N -ATOM 11667 CA ASN A1462 -39.510 10.305 37.811 1.00 84.29 C -ATOM 11668 C ASN A1462 -40.108 8.905 37.802 1.00 80.09 C -ATOM 11669 O ASN A1462 -39.998 8.205 38.813 1.00 82.68 O -ATOM 11670 CB ASN A1462 -40.048 11.076 39.017 1.00 76.46 C -ATOM 11671 CG ASN A1462 -38.981 11.903 39.698 1.00 83.30 C -ATOM 11672 OD1 ASN A1462 -39.080 13.128 39.773 1.00 86.19 O -ATOM 11673 ND2 ASN A1462 -37.948 11.234 40.202 1.00 87.25 N -ATOM 11674 N ALA A1463 -40.726 8.480 36.701 1.00 84.90 N -ATOM 11675 CA ALA A1463 -41.354 7.168 36.653 1.00 90.80 C -ATOM 11676 C ALA A1463 -40.318 6.059 36.811 1.00 96.88 C -ATOM 11677 O ALA A1463 -39.140 6.223 36.481 1.00100.96 O -ATOM 11678 CB ALA A1463 -42.112 6.993 35.339 1.00 95.30 C -ATOM 11679 N ALA A1464 -40.777 4.910 37.315 1.00102.16 N -ATOM 11680 CA ALA A1464 -39.874 3.801 37.607 1.00108.74 C -ATOM 11681 C ALA A1464 -39.407 3.083 36.348 1.00114.12 C -ATOM 11682 O ALA A1464 -38.315 2.505 36.340 1.00116.84 O -ATOM 11683 CB ALA A1464 -40.550 2.805 38.549 1.00111.26 C -ATOM 11684 N GLU A1465 -40.211 3.100 35.285 1.00125.22 N -ATOM 11685 CA GLU A1465 -39.808 2.472 34.033 1.00127.79 C -ATOM 11686 C GLU A1465 -38.628 3.177 33.382 1.00126.81 C -ATOM 11687 O GLU A1465 -38.017 2.612 32.467 1.00122.06 O -ATOM 11688 CB GLU A1465 -40.986 2.435 33.055 1.00128.71 C -ATOM 11689 CG GLU A1465 -42.253 1.791 33.605 1.00128.40 C -ATOM 11690 CD GLU A1465 -43.080 2.743 34.450 1.00133.34 C -ATOM 11691 OE1 GLU A1465 -42.586 3.846 34.765 1.00133.53 O -ATOM 11692 OE2 GLU A1465 -44.226 2.389 34.798 1.00132.21 O -ATOM 11693 N TYR A1466 -38.301 4.388 33.823 1.00106.29 N -ATOM 11694 CA TYR A1466 -37.166 5.135 33.305 1.00100.63 C -ATOM 11695 C TYR A1466 -35.924 4.980 34.166 1.00101.96 C -ATOM 11696 O TYR A1466 -34.897 5.597 33.866 1.00101.32 O -ATOM 11697 CB TYR A1466 -37.532 6.614 33.165 1.00 95.76 C -ATOM 11698 CG TYR A1466 -38.621 6.844 32.145 1.00100.43 C -ATOM 11699 CD1 TYR A1466 -38.836 5.927 31.122 1.00 97.71 C -ATOM 11700 CD2 TYR A1466 -39.438 7.966 32.205 1.00 93.87 C -ATOM 11701 CE1 TYR A1466 -39.828 6.121 30.186 1.00 99.00 C -ATOM 11702 CE2 TYR A1466 -40.435 8.170 31.269 1.00 90.79 C -ATOM 11703 CZ TYR A1466 -40.626 7.242 30.263 1.00 95.01 C -ATOM 11704 OH TYR A1466 -41.613 7.430 29.323 1.00 96.93 O -ATOM 11705 N GLU A1467 -35.992 4.176 35.228 1.00103.00 N -ATOM 11706 CA GLU A1467 -34.789 3.840 35.975 1.00100.18 C -ATOM 11707 C GLU A1467 -33.881 2.908 35.183 1.00 99.31 C -ATOM 11708 O GLU A1467 -32.675 2.862 35.448 1.00 98.08 O -ATOM 11709 CB GLU A1467 -35.161 3.203 37.315 1.00100.21 C -ATOM 11710 CG GLU A1467 -34.061 3.264 38.359 1.00105.29 C -ATOM 11711 CD GLU A1467 -33.959 1.988 39.168 1.00115.20 C -ATOM 11712 OE1 GLU A1467 -34.033 0.895 38.567 1.00115.70 O -ATOM 11713 OE2 GLU A1467 -33.810 2.078 40.405 1.00122.00 O -ATOM 11714 N ASN A1468 -34.439 2.171 34.217 1.00101.59 N -ATOM 11715 CA ASN A1468 -33.625 1.323 33.352 1.00103.95 C -ATOM 11716 C ASN A1468 -32.718 2.148 32.449 1.00102.20 C -ATOM 11717 O ASN A1468 -31.644 1.675 32.055 1.00 94.70 O -ATOM 11718 CB ASN A1468 -34.523 0.411 32.514 1.00100.54 C -ATOM 11719 CG ASN A1468 -33.834 -0.096 31.257 1.00116.21 C -ATOM 11720 OD1 ASN A1468 -34.093 0.387 30.152 1.00112.70 O -ATOM 11721 ND2 ASN A1468 -32.941 -1.067 31.422 1.00117.16 N -ATOM 11722 N ILE A1469 -33.131 3.367 32.112 1.00 98.69 N -ATOM 11723 CA ILE A1469 -32.323 4.287 31.314 1.00 97.60 C -ATOM 11724 C ILE A1469 -30.949 4.381 31.967 1.00 98.40 C -ATOM 11725 O ILE A1469 -30.842 4.741 33.148 1.00100.51 O -ATOM 11726 CB ILE A1469 -33.001 5.661 31.181 1.00 96.35 C -ATOM 11727 CG1 ILE A1469 -33.897 5.704 29.937 1.00 98.26 C -ATOM 11728 CG2 ILE A1469 -31.968 6.775 31.112 1.00 94.30 C -ATOM 11729 CD1 ILE A1469 -34.997 4.663 29.909 1.00 96.60 C -ATOM 11730 N PRO A1470 -29.885 4.030 31.256 1.00 96.88 N -ATOM 11731 CA PRO A1470 -28.585 3.836 31.896 1.00 97.15 C -ATOM 11732 C PRO A1470 -27.747 5.109 31.938 1.00 92.71 C -ATOM 11733 O PRO A1470 -28.084 6.136 31.348 1.00 92.12 O -ATOM 11734 CB PRO A1470 -27.925 2.786 30.996 1.00 96.69 C -ATOM 11735 CG PRO A1470 -28.454 3.115 29.637 1.00102.00 C -ATOM 11736 CD PRO A1470 -29.867 3.631 29.838 1.00 96.60 C -ATOM 11737 N ILE A1471 -26.634 5.009 32.660 1.00 95.27 N -ATOM 11738 CA ILE A1471 -25.618 6.051 32.732 1.00 99.38 C -ATOM 11739 C ILE A1471 -24.289 5.414 32.354 1.00102.04 C -ATOM 11740 O ILE A1471 -23.867 4.438 32.986 1.00 94.62 O -ATOM 11741 CB ILE A1471 -25.540 6.683 34.131 1.00 94.99 C -ATOM 11742 CG1 ILE A1471 -26.868 7.354 34.496 1.00 97.25 C -ATOM 11743 CG2 ILE A1471 -24.393 7.670 34.198 1.00 97.45 C -ATOM 11744 CD1 ILE A1471 -27.186 8.581 33.674 1.00 94.23 C -ATOM 11745 N ARG A1472 -23.637 5.949 31.327 1.00124.11 N -ATOM 11746 CA ARG A1472 -22.410 5.373 30.793 1.00122.74 C -ATOM 11747 C ARG A1472 -21.231 6.313 31.030 1.00125.45 C -ATOM 11748 O ARG A1472 -21.366 7.389 31.619 1.00126.60 O -ATOM 11749 CB ARG A1472 -22.566 5.053 29.305 1.00124.68 C -ATOM 11750 CG ARG A1472 -23.615 3.996 29.019 1.00130.13 C -ATOM 11751 CD ARG A1472 -23.664 3.649 27.543 1.00144.93 C -ATOM 11752 NE ARG A1472 -24.703 2.669 27.249 1.00153.24 N -ATOM 11753 CZ ARG A1472 -24.962 2.192 26.040 1.00156.95 C -ATOM 11754 NH1 ARG A1472 -24.274 2.584 24.980 1.00157.94 N -ATOM 11755 NH2 ARG A1472 -25.936 1.299 25.889 1.00155.89 N -ATOM 11756 N HIS A1473 -20.062 5.889 30.552 1.00117.23 N -ATOM 11757 CA HIS A1473 -18.827 6.612 30.827 1.00119.55 C -ATOM 11758 C HIS A1473 -18.807 7.946 30.097 1.00130.93 C -ATOM 11759 O HIS A1473 -19.231 8.048 28.941 1.00134.66 O -ATOM 11760 CB HIS A1473 -17.617 5.772 30.418 1.00109.06 C -ATOM 11761 CG HIS A1473 -16.314 6.307 30.924 1.00109.09 C -ATOM 11762 ND1 HIS A1473 -15.709 7.424 30.388 1.00121.15 N -ATOM 11763 CD2 HIS A1473 -15.501 5.881 31.920 1.00100.05 C -ATOM 11764 CE1 HIS A1473 -14.580 7.663 31.032 1.00123.36 C -ATOM 11765 NE2 HIS A1473 -14.432 6.742 31.967 1.00114.41 N -ATOM 11766 N HIS A1474 -18.318 8.975 30.787 1.00153.25 N -ATOM 11767 CA HIS A1474 -18.207 10.337 30.273 1.00157.30 C -ATOM 11768 C HIS A1474 -19.563 10.946 29.935 1.00163.46 C -ATOM 11769 O HIS A1474 -19.621 12.023 29.329 1.00167.44 O -ATOM 11770 CB HIS A1474 -17.281 10.391 29.048 1.00160.75 C -ATOM 11771 CG HIS A1474 -16.580 11.701 28.872 1.00171.86 C -ATOM 11772 ND1 HIS A1474 -16.769 12.768 29.723 1.00175.50 N -ATOM 11773 CD2 HIS A1474 -15.684 12.113 27.945 1.00178.62 C -ATOM 11774 CE1 HIS A1474 -16.022 13.783 29.326 1.00183.01 C -ATOM 11775 NE2 HIS A1474 -15.354 13.412 28.249 1.00182.56 N -ATOM 11776 N GLU A1475 -20.658 10.288 30.320 1.00145.24 N -ATOM 11777 CA GLU A1475 -22.001 10.755 30.001 1.00137.52 C -ATOM 11778 C GLU A1475 -22.518 11.776 31.003 1.00139.75 C -ATOM 11779 O GLU A1475 -23.340 12.628 30.640 1.00137.81 O -ATOM 11780 CB GLU A1475 -22.962 9.564 29.927 1.00128.43 C -ATOM 11781 CG GLU A1475 -24.310 9.874 29.300 1.00122.94 C -ATOM 11782 CD GLU A1475 -25.151 8.629 29.085 1.00115.58 C -ATOM 11783 OE1 GLU A1475 -24.658 7.515 29.363 1.00111.57 O -ATOM 11784 OE2 GLU A1475 -26.307 8.764 28.634 1.00111.97 O -ATOM 11785 N ASP A1476 -22.062 11.703 32.257 1.00143.75 N -ATOM 11786 CA ASP A1476 -22.384 12.747 33.225 1.00141.74 C -ATOM 11787 C ASP A1476 -21.951 14.110 32.705 1.00142.98 C -ATOM 11788 O ASP A1476 -22.640 15.116 32.908 1.00143.10 O -ATOM 11789 CB ASP A1476 -21.708 12.451 34.566 1.00135.49 C -ATOM 11790 CG ASP A1476 -21.922 11.025 35.026 1.00136.16 C -ATOM 11791 OD1 ASP A1476 -22.686 10.301 34.360 1.00141.79 O -ATOM 11792 OD2 ASP A1476 -21.322 10.624 36.045 1.00125.18 O -ATOM 11793 N ASN A1477 -20.816 14.150 32.006 1.00154.45 N -ATOM 11794 CA ASN A1477 -20.331 15.397 31.428 1.00159.11 C -ATOM 11795 C ASN A1477 -21.249 15.886 30.311 1.00161.30 C -ATOM 11796 O ASN A1477 -21.534 17.086 30.212 1.00160.09 O -ATOM 11797 CB ASN A1477 -18.902 15.197 30.921 1.00166.12 C -ATOM 11798 CG ASN A1477 -17.951 14.741 32.023 1.00172.07 C -ATOM 11799 OD1 ASN A1477 -17.202 15.543 32.581 1.00171.83 O -ATOM 11800 ND2 ASN A1477 -17.986 13.451 32.343 1.00171.05 N -ATOM 11801 N LEU A1478 -21.738 14.973 29.471 1.00146.91 N -ATOM 11802 CA LEU A1478 -22.650 15.380 28.407 1.00141.17 C -ATOM 11803 C LEU A1478 -23.969 15.892 28.974 1.00139.04 C -ATOM 11804 O LEU A1478 -24.548 16.852 28.451 1.00137.93 O -ATOM 11805 CB LEU A1478 -22.887 14.216 27.450 1.00139.70 C -ATOM 11806 CG LEU A1478 -23.733 14.480 26.208 1.00138.51 C -ATOM 11807 CD1 LEU A1478 -23.287 15.740 25.479 1.00137.71 C -ATOM 11808 CD2 LEU A1478 -23.612 13.272 25.307 1.00137.09 C -ATOM 11809 N LEU A1479 -24.456 15.273 30.053 1.00148.76 N -ATOM 11810 CA LEU A1479 -25.680 15.763 30.680 1.00135.30 C -ATOM 11811 C LEU A1479 -25.451 17.113 31.352 1.00140.66 C -ATOM 11812 O LEU A1479 -26.331 17.983 31.328 1.00137.13 O -ATOM 11813 CB LEU A1479 -26.206 14.736 31.681 1.00123.41 C -ATOM 11814 CG LEU A1479 -26.503 13.349 31.106 1.00118.40 C -ATOM 11815 CD1 LEU A1479 -27.167 12.465 32.146 1.00109.86 C -ATOM 11816 CD2 LEU A1479 -27.361 13.450 29.853 1.00114.24 C -ATOM 11817 N ARG A1480 -24.275 17.305 31.957 1.00147.34 N -ATOM 11818 CA ARG A1480 -23.908 18.620 32.474 1.00149.34 C -ATOM 11819 C ARG A1480 -23.951 19.670 31.372 1.00145.73 C -ATOM 11820 O ARG A1480 -24.461 20.779 31.574 1.00141.22 O -ATOM 11821 CB ARG A1480 -22.513 18.567 33.102 1.00152.21 C -ATOM 11822 CG ARG A1480 -21.961 19.932 33.485 1.00156.84 C -ATOM 11823 CD ARG A1480 -20.454 20.022 33.281 1.00158.76 C -ATOM 11824 NE ARG A1480 -20.053 19.672 31.923 1.00156.83 N -ATOM 11825 CZ ARG A1480 -19.203 18.700 31.620 1.00164.46 C -ATOM 11826 NH1 ARG A1480 -18.613 17.981 32.561 1.00168.77 N -ATOM 11827 NH2 ARG A1480 -18.931 18.450 30.342 1.00164.29 N -ATOM 11828 N GLN A1481 -23.418 19.333 30.197 1.00143.57 N -ATOM 11829 CA GLN A1481 -23.443 20.267 29.077 1.00141.37 C -ATOM 11830 C GLN A1481 -24.872 20.559 28.632 1.00133.40 C -ATOM 11831 O GLN A1481 -25.219 21.710 28.341 1.00133.05 O -ATOM 11832 CB GLN A1481 -22.618 19.710 27.916 1.00144.39 C -ATOM 11833 CG GLN A1481 -22.547 20.625 26.705 1.00145.07 C -ATOM 11834 CD GLN A1481 -21.648 20.080 25.610 1.00138.73 C -ATOM 11835 OE1 GLN A1481 -21.075 18.998 25.740 1.00133.89 O -ATOM 11836 NE2 GLN A1481 -21.520 20.832 24.523 1.00138.92 N -ATOM 11837 N LEU A1482 -25.719 19.528 28.580 1.00132.73 N -ATOM 11838 CA LEU A1482 -27.098 19.716 28.138 1.00131.98 C -ATOM 11839 C LEU A1482 -27.940 20.478 29.157 1.00129.57 C -ATOM 11840 O LEU A1482 -28.964 21.060 28.782 1.00128.29 O -ATOM 11841 CB LEU A1482 -27.737 18.359 27.833 1.00123.08 C -ATOM 11842 CG LEU A1482 -29.123 18.346 27.183 1.00107.04 C -ATOM 11843 CD1 LEU A1482 -29.158 19.257 25.967 1.00109.16 C -ATOM 11844 CD2 LEU A1482 -29.512 16.928 26.801 1.00103.32 C -ATOM 11845 N ALA A1483 -27.532 20.490 30.429 1.00129.23 N -ATOM 11846 CA ALA A1483 -28.317 21.172 31.456 1.00122.35 C -ATOM 11847 C ALA A1483 -28.479 22.663 31.173 1.00124.93 C -ATOM 11848 O ALA A1483 -29.519 23.244 31.504 1.00127.62 O -ATOM 11849 CB ALA A1483 -27.676 20.962 32.828 1.00123.95 C -ATOM 11850 N GLN A1484 -27.478 23.299 30.564 1.00130.21 N -ATOM 11851 CA GLN A1484 -27.514 24.741 30.350 1.00131.68 C -ATOM 11852 C GLN A1484 -28.187 25.146 29.045 1.00129.94 C -ATOM 11853 O GLN A1484 -28.409 26.343 28.830 1.00127.76 O -ATOM 11854 CB GLN A1484 -26.096 25.323 30.385 1.00128.03 C -ATOM 11855 CG GLN A1484 -25.435 25.313 31.761 1.00128.74 C -ATOM 11856 CD GLN A1484 -25.934 26.422 32.679 1.00128.85 C -ATOM 11857 OE1 GLN A1484 -27.111 26.782 32.665 1.00131.82 O -ATOM 11858 NE2 GLN A1484 -25.029 26.970 33.482 1.00121.08 N -ATOM 11859 N LYS A1485 -28.514 24.194 28.175 1.00132.01 N -ATOM 11860 CA LYS A1485 -29.167 24.506 26.910 1.00136.22 C -ATOM 11861 C LYS A1485 -30.680 24.362 26.962 1.00140.29 C -ATOM 11862 O LYS A1485 -31.382 25.061 26.224 1.00142.03 O -ATOM 11863 CB LYS A1485 -28.616 23.613 25.793 1.00135.66 C -ATOM 11864 CG LYS A1485 -27.138 23.822 25.514 1.00139.13 C -ATOM 11865 CD LYS A1485 -26.667 22.979 24.342 1.00146.39 C -ATOM 11866 CE LYS A1485 -25.224 23.302 23.982 1.00156.10 C -ATOM 11867 NZ LYS A1485 -24.758 22.550 22.784 1.00148.09 N -ATOM 11868 N VAL A1486 -31.195 23.478 27.810 1.00140.71 N -ATOM 11869 CA VAL A1486 -32.634 23.266 27.943 1.00135.05 C -ATOM 11870 C VAL A1486 -33.252 24.506 28.580 1.00138.69 C -ATOM 11871 O VAL A1486 -32.596 25.173 29.394 1.00140.38 O -ATOM 11872 CB VAL A1486 -32.932 21.996 28.755 1.00125.63 C -ATOM 11873 CG1 VAL A1486 -32.455 20.767 27.996 1.00121.51 C -ATOM 11874 CG2 VAL A1486 -32.264 22.065 30.118 1.00126.72 C -ATOM 11875 N PRO A1487 -34.494 24.861 28.238 1.00145.68 N -ATOM 11876 CA PRO A1487 -35.056 26.120 28.756 1.00148.32 C -ATOM 11877 C PRO A1487 -35.375 26.087 30.242 1.00147.09 C -ATOM 11878 O PRO A1487 -35.209 27.112 30.915 1.00148.38 O -ATOM 11879 CB PRO A1487 -36.322 26.314 27.909 1.00144.86 C -ATOM 11880 CG PRO A1487 -36.691 24.945 27.467 1.00144.08 C -ATOM 11881 CD PRO A1487 -35.402 24.196 27.288 1.00145.33 C -ATOM 11882 N HIS A1488 -35.832 24.957 30.776 1.00138.13 N -ATOM 11883 CA HIS A1488 -36.124 24.831 32.199 1.00135.18 C -ATOM 11884 C HIS A1488 -34.939 24.189 32.908 1.00127.17 C -ATOM 11885 O HIS A1488 -34.411 23.171 32.449 1.00126.03 O -ATOM 11886 CB HIS A1488 -37.394 24.012 32.435 1.00138.43 C -ATOM 11887 CG HIS A1488 -38.659 24.777 32.196 1.00138.37 C -ATOM 11888 ND1 HIS A1488 -39.462 24.564 31.096 1.00145.31 N -ATOM 11889 CD2 HIS A1488 -39.259 25.756 32.915 1.00139.11 C -ATOM 11890 CE1 HIS A1488 -40.502 25.377 31.148 1.00146.14 C -ATOM 11891 NE2 HIS A1488 -40.403 26.111 32.242 1.00146.25 N -ATOM 11892 N LYS A1489 -34.533 24.783 34.027 1.00125.31 N -ATOM 11893 CA LYS A1489 -33.335 24.382 34.754 1.00129.34 C -ATOM 11894 C LYS A1489 -33.737 23.918 36.146 1.00124.37 C -ATOM 11895 O LYS A1489 -34.325 24.687 36.914 1.00128.09 O -ATOM 11896 CB LYS A1489 -32.341 25.544 34.829 1.00130.73 C -ATOM 11897 CG LYS A1489 -32.247 26.327 33.524 1.00132.80 C -ATOM 11898 CD LYS A1489 -31.590 27.684 33.707 1.00130.28 C -ATOM 11899 CE LYS A1489 -30.078 27.569 33.762 1.00130.72 C -ATOM 11900 NZ LYS A1489 -29.432 28.911 33.730 1.00121.56 N -ATOM 11901 N LEU A1490 -33.425 22.665 36.466 1.00124.37 N -ATOM 11902 CA LEU A1490 -33.784 22.074 37.748 1.00133.09 C -ATOM 11903 C LEU A1490 -32.613 22.204 38.712 1.00138.30 C -ATOM 11904 O LEU A1490 -31.469 21.907 38.352 1.00133.99 O -ATOM 11905 CB LEU A1490 -34.182 20.606 37.576 1.00130.22 C -ATOM 11906 CG LEU A1490 -35.053 19.979 38.671 1.00124.05 C -ATOM 11907 CD1 LEU A1490 -35.990 18.952 38.068 1.00114.71 C -ATOM 11908 CD2 LEU A1490 -34.207 19.330 39.749 1.00125.68 C -ATOM 11909 N ASN A1491 -32.902 22.653 39.931 1.00136.97 N -ATOM 11910 CA ASN A1491 -31.874 22.846 40.942 1.00144.27 C -ATOM 11911 C ASN A1491 -31.709 21.596 41.796 1.00149.38 C -ATOM 11912 O ASN A1491 -32.640 20.804 41.962 1.00147.01 O -ATOM 11913 CB ASN A1491 -32.201 24.045 41.832 1.00148.07 C -ATOM 11914 CG ASN A1491 -31.699 25.351 41.253 1.00145.54 C -ATOM 11915 OD1 ASN A1491 -32.471 26.282 41.025 1.00138.66 O -ATOM 11916 ND2 ASN A1491 -30.393 25.426 41.008 1.00145.00 N -ATOM 11917 N ASN A1492 -30.508 21.445 42.355 1.00171.11 N -ATOM 11918 CA ASN A1492 -30.062 20.241 43.047 1.00168.10 C -ATOM 11919 C ASN A1492 -30.179 19.028 42.128 1.00166.91 C -ATOM 11920 O ASN A1492 -30.898 18.075 42.457 1.00165.60 O -ATOM 11921 CB ASN A1492 -30.876 20.019 44.327 1.00170.98 C -ATOM 11922 CG ASN A1492 -31.134 21.305 45.088 1.00174.70 C -ATOM 11923 OD1 ASN A1492 -30.309 22.220 45.081 1.00174.71 O -ATOM 11924 ND2 ASN A1492 -32.285 21.384 45.741 1.00179.86 N -ATOM 11925 N PRO A1493 -29.490 19.010 40.974 1.00146.21 N -ATOM 11926 CA PRO A1493 -29.594 17.849 40.085 1.00138.09 C -ATOM 11927 C PRO A1493 -28.384 16.931 40.170 1.00130.60 C -ATOM 11928 O PRO A1493 -27.242 17.389 40.066 1.00130.97 O -ATOM 11929 CB PRO A1493 -29.710 18.495 38.700 1.00136.00 C -ATOM 11930 CG PRO A1493 -29.001 19.852 38.847 1.00135.09 C -ATOM 11931 CD PRO A1493 -28.724 20.087 40.324 1.00142.08 C -ATOM 11932 N LYS A1494 -28.614 15.634 40.353 1.00125.01 N -ATOM 11933 CA LYS A1494 -27.541 14.647 40.403 1.00124.47 C -ATOM 11934 C LYS A1494 -27.503 13.912 39.069 1.00119.54 C -ATOM 11935 O LYS A1494 -28.481 13.262 38.690 1.00112.69 O -ATOM 11936 CB LYS A1494 -27.746 13.677 41.567 1.00127.72 C -ATOM 11937 CG LYS A1494 -26.451 13.112 42.138 1.00127.47 C -ATOM 11938 CD LYS A1494 -26.602 12.768 43.613 1.00127.59 C -ATOM 11939 CE LYS A1494 -25.285 12.295 44.214 1.00137.16 C -ATOM 11940 NZ LYS A1494 -24.196 13.304 44.068 1.00141.84 N -ATOM 11941 N PHE A1495 -26.371 14.000 38.370 1.00120.30 N -ATOM 11942 CA PHE A1495 -26.305 13.674 36.950 1.00106.04 C -ATOM 11943 C PHE A1495 -26.024 12.206 36.652 1.00 98.07 C -ATOM 11944 O PHE A1495 -25.887 11.849 35.479 1.00 96.89 O -ATOM 11945 CB PHE A1495 -25.259 14.556 36.265 1.00105.37 C -ATOM 11946 CG PHE A1495 -25.718 15.968 36.053 1.00107.12 C -ATOM 11947 CD1 PHE A1495 -25.782 16.856 37.113 1.00108.75 C -ATOM 11948 CD2 PHE A1495 -26.098 16.404 34.796 1.00117.60 C -ATOM 11949 CE1 PHE A1495 -26.213 18.154 36.923 1.00117.40 C -ATOM 11950 CE2 PHE A1495 -26.530 17.702 34.598 1.00125.31 C -ATOM 11951 CZ PHE A1495 -26.586 18.579 35.662 1.00123.55 C -ATOM 11952 N ASN A1496 -25.937 11.347 37.662 1.00 95.56 N -ATOM 11953 CA ASN A1496 -26.007 9.910 37.435 1.00 99.23 C -ATOM 11954 C ASN A1496 -27.404 9.358 37.694 1.00 99.05 C -ATOM 11955 O ASN A1496 -27.615 8.147 37.568 1.00 93.25 O -ATOM 11956 CB ASN A1496 -24.976 9.172 38.299 1.00 98.76 C -ATOM 11957 CG ASN A1496 -25.196 9.383 39.781 1.00 98.29 C -ATOM 11958 OD1 ASN A1496 -25.674 10.433 40.208 1.00105.61 O -ATOM 11959 ND2 ASN A1496 -24.843 8.380 40.579 1.00 91.49 N -ATOM 11960 N ASP A1497 -28.354 10.225 38.045 1.00 95.58 N -ATOM 11961 CA ASP A1497 -29.744 9.832 38.256 1.00 91.05 C -ATOM 11962 C ASP A1497 -30.442 9.688 36.908 1.00 89.21 C -ATOM 11963 O ASP A1497 -30.498 10.661 36.147 1.00 87.32 O -ATOM 11964 CB ASP A1497 -30.456 10.879 39.111 1.00 96.74 C -ATOM 11965 CG ASP A1497 -31.832 10.432 39.592 1.00 93.21 C -ATOM 11966 OD1 ASP A1497 -32.444 9.540 38.967 1.00 94.54 O -ATOM 11967 OD2 ASP A1497 -32.310 10.993 40.604 1.00 87.65 O -ATOM 11968 N PRO A1498 -30.984 8.513 36.577 1.00 88.63 N -ATOM 11969 CA PRO A1498 -31.688 8.367 35.292 1.00 89.50 C -ATOM 11970 C PRO A1498 -32.829 9.348 35.107 1.00 91.74 C -ATOM 11971 O PRO A1498 -33.181 9.658 33.962 1.00 98.50 O -ATOM 11972 CB PRO A1498 -32.199 6.920 35.335 1.00 84.05 C -ATOM 11973 CG PRO A1498 -31.268 6.221 36.271 1.00 90.52 C -ATOM 11974 CD PRO A1498 -30.900 7.240 37.313 1.00 91.60 C -ATOM 11975 N HIS A1499 -33.402 9.870 36.190 1.00 89.68 N -ATOM 11976 CA HIS A1499 -34.597 10.695 36.063 1.00 90.67 C -ATOM 11977 C HIS A1499 -34.269 12.107 35.583 1.00 92.83 C -ATOM 11978 O HIS A1499 -34.966 12.641 34.712 1.00 94.55 O -ATOM 11979 CB HIS A1499 -35.348 10.704 37.395 1.00 84.46 C -ATOM 11980 CG HIS A1499 -35.690 9.331 37.891 1.00 82.54 C -ATOM 11981 ND1 HIS A1499 -35.958 8.280 37.040 1.00 78.92 N -ATOM 11982 CD2 HIS A1499 -35.786 8.830 39.146 1.00 92.06 C -ATOM 11983 CE1 HIS A1499 -36.212 7.194 37.747 1.00 81.07 C -ATOM 11984 NE2 HIS A1499 -36.114 7.500 39.029 1.00 92.07 N -ATOM 11985 N VAL A1500 -33.210 12.727 36.114 1.00101.09 N -ATOM 11986 CA VAL A1500 -32.804 14.021 35.570 1.00 98.88 C -ATOM 11987 C VAL A1500 -32.298 13.857 34.145 1.00100.76 C -ATOM 11988 O VAL A1500 -32.448 14.764 33.317 1.00104.08 O -ATOM 11989 CB VAL A1500 -31.748 14.700 36.463 1.00 98.99 C -ATOM 11990 CG1 VAL A1500 -32.311 14.974 37.849 1.00113.43 C -ATOM 11991 CG2 VAL A1500 -30.508 13.848 36.548 1.00101.88 C -ATOM 11992 N LYS A1501 -31.709 12.702 33.829 1.00 96.58 N -ATOM 11993 CA LYS A1501 -31.306 12.429 32.455 1.00 93.85 C -ATOM 11994 C LYS A1501 -32.515 12.404 31.530 1.00 93.80 C -ATOM 11995 O LYS A1501 -32.499 13.012 30.454 1.00 88.52 O -ATOM 11996 CB LYS A1501 -30.545 11.106 32.385 1.00 92.56 C -ATOM 11997 CG LYS A1501 -30.175 10.686 30.976 1.00 97.51 C -ATOM 11998 CD LYS A1501 -29.436 9.364 30.975 1.00 96.35 C -ATOM 11999 CE LYS A1501 -29.296 8.821 29.568 1.00 89.27 C -ATOM 12000 NZ LYS A1501 -28.655 7.480 29.560 1.00 94.71 N -ATOM 12001 N THR A1502 -33.579 11.709 31.938 1.00 97.62 N -ATOM 12002 CA THR A1502 -34.784 11.661 31.117 1.00 88.85 C -ATOM 12003 C THR A1502 -35.448 13.030 31.022 1.00 85.16 C -ATOM 12004 O THR A1502 -35.997 13.384 29.974 1.00 92.98 O -ATOM 12005 CB THR A1502 -35.768 10.635 31.675 1.00 81.66 C -ATOM 12006 OG1 THR A1502 -36.086 10.966 33.028 1.00 95.29 O -ATOM 12007 CG2 THR A1502 -35.180 9.234 31.620 1.00 82.07 C -ATOM 12008 N ASN A1503 -35.398 13.821 32.096 1.00 83.87 N -ATOM 12009 CA ASN A1503 -35.952 15.171 32.041 1.00 87.99 C -ATOM 12010 C ASN A1503 -35.183 16.041 31.051 1.00 93.26 C -ATOM 12011 O ASN A1503 -35.784 16.776 30.254 1.00 90.18 O -ATOM 12012 CB ASN A1503 -35.941 15.787 33.440 1.00 98.21 C -ATOM 12013 CG ASN A1503 -36.772 17.051 33.528 1.00102.03 C -ATOM 12014 OD1 ASN A1503 -36.597 17.979 32.737 1.00104.12 O -ATOM 12015 ND2 ASN A1503 -37.686 17.093 34.491 1.00 87.09 N -ATOM 12016 N LEU A1504 -33.849 15.967 31.085 1.00101.28 N -ATOM 12017 CA LEU A1504 -33.032 16.716 30.135 1.00 97.15 C -ATOM 12018 C LEU A1504 -33.286 16.256 28.706 1.00 97.85 C -ATOM 12019 O LEU A1504 -33.369 17.079 27.786 1.00 97.53 O -ATOM 12020 CB LEU A1504 -31.554 16.563 30.487 1.00 94.90 C -ATOM 12021 CG LEU A1504 -31.096 17.203 31.794 1.00 93.63 C -ATOM 12022 CD1 LEU A1504 -29.746 16.646 32.205 1.00 97.66 C -ATOM 12023 CD2 LEU A1504 -31.037 18.714 31.645 1.00104.35 C -ATOM 12024 N LEU A1505 -33.409 14.942 28.501 1.00 90.88 N -ATOM 12025 CA LEU A1505 -33.688 14.425 27.166 1.00 92.75 C -ATOM 12026 C LEU A1505 -35.049 14.894 26.668 1.00 97.72 C -ATOM 12027 O LEU A1505 -35.202 15.233 25.489 1.00106.55 O -ATOM 12028 CB LEU A1505 -33.611 12.898 27.165 1.00 85.16 C -ATOM 12029 CG LEU A1505 -32.233 12.290 27.428 1.00 87.67 C -ATOM 12030 CD1 LEU A1505 -32.271 10.782 27.251 1.00 92.06 C -ATOM 12031 CD2 LEU A1505 -31.174 12.917 26.532 1.00 80.44 C -ATOM 12032 N LEU A1506 -36.047 14.934 27.555 1.00 90.90 N -ATOM 12033 CA LEU A1506 -37.371 15.409 27.165 1.00 98.68 C -ATOM 12034 C LEU A1506 -37.346 16.890 26.813 1.00102.38 C -ATOM 12035 O LEU A1506 -37.976 17.312 25.835 1.00107.30 O -ATOM 12036 CB LEU A1506 -38.379 15.141 28.285 1.00 96.89 C -ATOM 12037 CG LEU A1506 -39.237 13.875 28.195 1.00 83.01 C -ATOM 12038 CD1 LEU A1506 -38.379 12.656 27.919 1.00 90.66 C -ATOM 12039 CD2 LEU A1506 -40.037 13.683 29.475 1.00 86.80 C -ATOM 12040 N GLN A1507 -36.628 17.696 27.598 1.00 98.98 N -ATOM 12041 CA GLN A1507 -36.529 19.118 27.283 1.00106.16 C -ATOM 12042 C GLN A1507 -35.789 19.344 25.969 1.00116.58 C -ATOM 12043 O GLN A1507 -36.144 20.242 25.196 1.00120.97 O -ATOM 12044 CB GLN A1507 -35.839 19.869 28.417 1.00111.34 C -ATOM 12045 CG GLN A1507 -36.630 19.952 29.704 1.00107.67 C -ATOM 12046 CD GLN A1507 -36.086 21.017 30.633 1.00115.97 C -ATOM 12047 OE1 GLN A1507 -35.873 22.160 30.225 1.00122.78 O -ATOM 12048 NE2 GLN A1507 -35.845 20.647 31.887 1.00104.60 N -ATOM 12049 N ALA A1508 -34.754 18.545 25.700 1.00117.15 N -ATOM 12050 CA ALA A1508 -34.045 18.669 24.431 1.00118.45 C -ATOM 12051 C ALA A1508 -34.924 18.238 23.263 1.00118.68 C -ATOM 12052 O ALA A1508 -34.884 18.851 22.191 1.00124.40 O -ATOM 12053 CB ALA A1508 -32.755 17.852 24.466 1.00123.08 C -ATOM 12054 N HIS A1509 -35.729 17.190 23.455 1.00108.75 N -ATOM 12055 CA HIS A1509 -36.623 16.730 22.397 1.00113.34 C -ATOM 12056 C HIS A1509 -37.694 17.768 22.089 1.00111.37 C -ATOM 12057 O HIS A1509 -37.973 18.058 20.920 1.00114.76 O -ATOM 12058 CB HIS A1509 -37.265 15.400 22.791 1.00105.70 C -ATOM 12059 CG HIS A1509 -38.431 15.016 21.933 1.00104.19 C -ATOM 12060 ND1 HIS A1509 -39.710 15.472 22.167 1.00107.58 N -ATOM 12061 CD2 HIS A1509 -38.511 14.219 20.841 1.00109.53 C -ATOM 12062 CE1 HIS A1509 -40.527 14.974 21.257 1.00111.74 C -ATOM 12063 NE2 HIS A1509 -39.825 14.209 20.441 1.00111.91 N -ATOM 12064 N LEU A1510 -38.319 18.327 23.129 1.00111.95 N -ATOM 12065 CA LEU A1510 -39.323 19.364 22.914 1.00112.72 C -ATOM 12066 C LEU A1510 -38.735 20.577 22.211 1.00120.99 C -ATOM 12067 O LEU A1510 -39.428 21.238 21.429 1.00123.55 O -ATOM 12068 CB LEU A1510 -39.943 19.785 24.244 1.00113.64 C -ATOM 12069 CG LEU A1510 -41.116 18.940 24.734 1.00114.20 C -ATOM 12070 CD1 LEU A1510 -41.698 19.532 26.008 1.00110.89 C -ATOM 12071 CD2 LEU A1510 -42.171 18.842 23.646 1.00113.61 C -ATOM 12072 N SER A1511 -37.468 20.885 22.474 1.00128.52 N -ATOM 12073 CA SER A1511 -36.786 22.004 21.841 1.00127.34 C -ATOM 12074 C SER A1511 -36.196 21.640 20.484 1.00127.04 C -ATOM 12075 O SER A1511 -35.561 22.492 19.851 1.00132.30 O -ATOM 12076 CB SER A1511 -35.687 22.534 22.769 1.00121.62 C -ATOM 12077 OG SER A1511 -35.207 23.791 22.326 1.00139.71 O -ATOM 12078 N ARG A1512 -36.399 20.402 20.024 1.00119.24 N -ATOM 12079 CA ARG A1512 -35.897 19.917 18.737 1.00116.96 C -ATOM 12080 C ARG A1512 -34.371 20.039 18.664 1.00124.98 C -ATOM 12081 O ARG A1512 -33.805 20.676 17.773 1.00126.56 O -ATOM 12082 CB ARG A1512 -36.578 20.648 17.572 1.00120.76 C -ATOM 12083 CG ARG A1512 -38.053 20.939 17.813 1.00121.60 C -ATOM 12084 CD ARG A1512 -38.761 21.467 16.579 1.00122.90 C -ATOM 12085 NE ARG A1512 -39.482 20.413 15.874 1.00128.45 N -ATOM 12086 CZ ARG A1512 -40.538 20.618 15.100 1.00130.23 C -ATOM 12087 NH1 ARG A1512 -41.039 21.829 14.921 1.00134.05 N -ATOM 12088 NH2 ARG A1512 -41.113 19.581 14.496 1.00130.58 N -ATOM 12089 N MET A1513 -33.712 19.402 19.630 1.00122.51 N -ATOM 12090 CA MET A1513 -32.259 19.406 19.744 1.00118.93 C -ATOM 12091 C MET A1513 -31.708 18.053 19.321 1.00121.04 C -ATOM 12092 O MET A1513 -32.209 17.010 19.754 1.00116.00 O -ATOM 12093 CB MET A1513 -31.815 19.719 21.177 1.00118.63 C -ATOM 12094 CG MET A1513 -32.022 21.159 21.612 1.00118.48 C -ATOM 12095 SD MET A1513 -31.337 21.467 23.252 1.00114.20 S -ATOM 12096 CE MET A1513 -31.728 23.202 23.463 1.00122.36 C -ATOM 12097 N GLN A1514 -30.680 18.073 18.479 1.00127.39 N -ATOM 12098 CA GLN A1514 -29.971 16.861 18.094 1.00122.50 C -ATOM 12099 C GLN A1514 -28.805 16.627 19.048 1.00113.83 C -ATOM 12100 O GLN A1514 -28.168 17.578 19.515 1.00104.51 O -ATOM 12101 CB GLN A1514 -29.465 16.964 16.652 1.00119.10 C -ATOM 12102 CG GLN A1514 -30.568 17.005 15.597 1.00114.23 C -ATOM 12103 CD GLN A1514 -31.106 15.627 15.260 1.00122.02 C -ATOM 12104 OE1 GLN A1514 -32.133 15.200 15.790 1.00119.99 O -ATOM 12105 NE2 GLN A1514 -30.411 14.921 14.372 1.00130.82 N -ATOM 12106 N LEU A1515 -28.533 15.362 19.343 1.00107.87 N -ATOM 12107 CA LEU A1515 -27.491 15.034 20.309 1.00101.76 C -ATOM 12108 C LEU A1515 -26.856 13.701 19.912 1.00 94.06 C -ATOM 12109 O LEU A1515 -26.957 13.269 18.759 1.00 94.06 O -ATOM 12110 CB LEU A1515 -28.072 15.053 21.738 1.00102.85 C -ATOM 12111 CG LEU A1515 -29.492 14.539 22.020 1.00 95.15 C -ATOM 12112 CD1 LEU A1515 -29.612 13.061 21.711 1.00 95.74 C -ATOM 12113 CD2 LEU A1515 -29.891 14.806 23.465 1.00 86.29 C -ATOM 12114 N SER A1516 -26.193 13.053 20.872 1.00 94.89 N -ATOM 12115 CA SER A1516 -25.487 11.796 20.650 1.00 95.07 C -ATOM 12116 C SER A1516 -26.432 10.700 20.154 1.00 96.72 C -ATOM 12117 O SER A1516 -27.654 10.777 20.296 1.00104.51 O -ATOM 12118 CB SER A1516 -24.802 11.351 21.944 1.00 92.28 C -ATOM 12119 OG SER A1516 -24.215 10.070 21.808 1.00100.08 O -ATOM 12120 N ALA A1517 -25.836 9.652 19.575 1.00 98.49 N -ATOM 12121 CA ALA A1517 -26.621 8.533 19.057 1.00103.99 C -ATOM 12122 C ALA A1517 -27.163 7.662 20.183 1.00112.58 C -ATOM 12123 O ALA A1517 -28.333 7.258 20.156 1.00117.91 O -ATOM 12124 CB ALA A1517 -25.777 7.693 18.100 1.00104.57 C -ATOM 12125 N GLU A1518 -26.326 7.348 21.174 1.00121.36 N -ATOM 12126 CA GLU A1518 -26.812 6.622 22.342 1.00117.75 C -ATOM 12127 C GLU A1518 -27.890 7.415 23.067 1.00113.02 C -ATOM 12128 O GLU A1518 -28.915 6.854 23.479 1.00120.99 O -ATOM 12129 CB GLU A1518 -25.659 6.307 23.295 1.00110.48 C -ATOM 12130 CG GLU A1518 -24.606 5.383 22.719 1.00114.25 C -ATOM 12131 CD GLU A1518 -23.422 6.131 22.143 1.00 96.00 C -ATOM 12132 OE1 GLU A1518 -23.584 7.300 21.733 1.00 97.49 O -ATOM 12133 OE2 GLU A1518 -22.321 5.547 22.113 1.00 95.62 O -ATOM 12134 N LEU A1519 -27.683 8.726 23.230 1.00109.60 N -ATOM 12135 CA LEU A1519 -28.709 9.541 23.869 1.00111.53 C -ATOM 12136 C LEU A1519 -29.967 9.611 23.015 1.00112.42 C -ATOM 12137 O LEU A1519 -31.074 9.720 23.551 1.00112.92 O -ATOM 12138 CB LEU A1519 -28.174 10.940 24.166 1.00 98.91 C -ATOM 12139 CG LEU A1519 -27.534 11.129 25.541 1.00 96.96 C -ATOM 12140 CD1 LEU A1519 -26.284 10.277 25.710 1.00104.83 C -ATOM 12141 CD2 LEU A1519 -27.219 12.591 25.682 1.00 91.15 C -ATOM 12142 N GLN A1520 -29.825 9.508 21.692 1.00121.54 N -ATOM 12143 CA GLN A1520 -31.001 9.478 20.828 1.00126.87 C -ATOM 12144 C GLN A1520 -31.779 8.176 20.995 1.00123.17 C -ATOM 12145 O GLN A1520 -33.016 8.187 21.045 1.00122.78 O -ATOM 12146 CB GLN A1520 -30.585 9.679 19.370 1.00130.96 C -ATOM 12147 CG GLN A1520 -31.729 9.542 18.374 1.00135.34 C -ATOM 12148 CD GLN A1520 -31.290 9.750 16.935 1.00149.08 C -ATOM 12149 OE1 GLN A1520 -30.325 10.466 16.662 1.00147.42 O -ATOM 12150 NE2 GLN A1520 -32.002 9.121 16.005 1.00154.10 N -ATOM 12151 N SER A1521 -31.076 7.044 21.069 1.00111.41 N -ATOM 12152 CA SER A1521 -31.749 5.777 21.340 1.00113.47 C -ATOM 12153 C SER A1521 -32.449 5.812 22.693 1.00111.90 C -ATOM 12154 O SER A1521 -33.562 5.291 22.843 1.00110.23 O -ATOM 12155 CB SER A1521 -30.746 4.624 21.280 1.00115.08 C -ATOM 12156 OG SER A1521 -31.374 3.385 21.561 1.00118.54 O -ATOM 12157 N ASP A1522 -31.815 6.442 23.686 1.00111.93 N -ATOM 12158 CA ASP A1522 -32.446 6.582 24.996 1.00109.60 C -ATOM 12159 C ASP A1522 -33.696 7.453 24.918 1.00107.48 C -ATOM 12160 O ASP A1522 -34.717 7.148 25.547 1.00105.66 O -ATOM 12161 CB ASP A1522 -31.444 7.161 25.996 1.00102.64 C -ATOM 12162 CG ASP A1522 -30.230 6.271 26.187 1.00100.35 C -ATOM 12163 OD1 ASP A1522 -30.261 5.113 25.718 1.00 94.68 O -ATOM 12164 OD2 ASP A1522 -29.242 6.730 26.799 1.00101.94 O -ATOM 12165 N THR A1523 -33.629 8.547 24.155 1.00109.65 N -ATOM 12166 CA THR A1523 -34.797 9.401 23.973 1.00105.53 C -ATOM 12167 C THR A1523 -35.937 8.633 23.318 1.00108.69 C -ATOM 12168 O THR A1523 -37.102 8.803 23.689 1.00112.02 O -ATOM 12169 CB THR A1523 -34.427 10.624 23.135 1.00102.20 C -ATOM 12170 OG1 THR A1523 -33.141 11.107 23.538 1.00108.63 O -ATOM 12171 CG2 THR A1523 -35.450 11.730 23.329 1.00 91.37 C -ATOM 12172 N GLU A1524 -35.619 7.787 22.335 1.00109.78 N -ATOM 12173 CA GLU A1524 -36.644 6.933 21.737 1.00111.75 C -ATOM 12174 C GLU A1524 -37.236 5.985 22.772 1.00111.34 C -ATOM 12175 O GLU A1524 -38.460 5.787 22.824 1.00112.55 O -ATOM 12176 CB GLU A1524 -36.060 6.141 20.566 1.00120.84 C -ATOM 12177 CG GLU A1524 -35.670 6.976 19.355 1.00123.64 C -ATOM 12178 CD GLU A1524 -34.963 6.158 18.285 1.00133.49 C -ATOM 12179 OE1 GLU A1524 -34.729 4.950 18.509 1.00130.89 O -ATOM 12180 OE2 GLU A1524 -34.640 6.724 17.219 1.00138.31 O -ATOM 12181 N GLU A1525 -36.377 5.392 23.606 1.00109.68 N -ATOM 12182 CA GLU A1525 -36.844 4.468 24.635 1.00108.04 C -ATOM 12183 C GLU A1525 -37.796 5.156 25.606 1.00107.53 C -ATOM 12184 O GLU A1525 -38.768 4.551 26.072 1.00110.90 O -ATOM 12185 CB GLU A1525 -35.649 3.878 25.384 1.00107.75 C -ATOM 12186 CG GLU A1525 -36.016 2.812 26.403 1.00116.88 C -ATOM 12187 CD GLU A1525 -36.638 1.584 25.764 1.00120.27 C -ATOM 12188 OE1 GLU A1525 -36.293 1.278 24.601 1.00122.30 O -ATOM 12189 OE2 GLU A1525 -37.473 0.927 26.422 1.00121.87 O -ATOM 12190 N ILE A1526 -37.530 6.423 25.921 1.00107.67 N -ATOM 12191 CA ILE A1526 -38.398 7.160 26.837 1.00100.86 C -ATOM 12192 C ILE A1526 -39.708 7.545 26.151 1.00102.68 C -ATOM 12193 O ILE A1526 -40.800 7.387 26.721 1.00108.36 O -ATOM 12194 CB ILE A1526 -37.658 8.391 27.387 1.00 92.41 C -ATOM 12195 CG1 ILE A1526 -36.368 7.967 28.091 1.00 96.18 C -ATOM 12196 CG2 ILE A1526 -38.545 9.154 28.342 1.00 99.18 C -ATOM 12197 CD1 ILE A1526 -35.311 9.040 28.086 1.00 98.52 C -ATOM 12198 N LEU A1527 -39.620 8.054 24.917 1.00104.92 N -ATOM 12199 CA LEU A1527 -40.807 8.433 24.159 1.00101.98 C -ATOM 12200 C LEU A1527 -41.735 7.256 23.904 1.00105.67 C -ATOM 12201 O LEU A1527 -42.935 7.465 23.688 1.00110.57 O -ATOM 12202 CB LEU A1527 -40.398 9.060 22.825 1.00102.83 C -ATOM 12203 CG LEU A1527 -39.670 10.402 22.858 1.00 96.30 C -ATOM 12204 CD1 LEU A1527 -39.361 10.886 21.447 1.00104.33 C -ATOM 12205 CD2 LEU A1527 -40.479 11.441 23.620 1.00 96.89 C -ATOM 12206 N SER A1528 -41.212 6.027 23.913 1.00 99.02 N -ATOM 12207 CA SER A1528 -42.076 4.867 23.711 1.00102.77 C -ATOM 12208 C SER A1528 -43.187 4.815 24.757 1.00111.89 C -ATOM 12209 O SER A1528 -44.355 4.573 24.427 1.00117.19 O -ATOM 12210 CB SER A1528 -41.251 3.579 23.747 1.00103.68 C -ATOM 12211 OG SER A1528 -40.778 3.312 25.056 1.00106.96 O -ATOM 12212 N LYS A1529 -42.842 5.042 26.025 1.00111.57 N -ATOM 12213 CA LYS A1529 -43.789 4.959 27.132 1.00 98.29 C -ATOM 12214 C LYS A1529 -44.279 6.321 27.607 1.00 98.29 C -ATOM 12215 O LYS A1529 -45.095 6.381 28.538 1.00107.94 O -ATOM 12216 CB LYS A1529 -43.153 4.202 28.304 1.00 98.83 C -ATOM 12217 CG LYS A1529 -42.632 2.823 27.934 1.00105.22 C -ATOM 12218 CD LYS A1529 -41.462 2.419 28.815 1.00110.62 C -ATOM 12219 CE LYS A1529 -40.767 1.175 28.278 1.00117.83 C -ATOM 12220 NZ LYS A1529 -39.469 0.908 28.965 1.00110.44 N -ATOM 12221 N ALA A1530 -43.776 7.411 27.018 1.00104.87 N -ATOM 12222 CA ALA A1530 -44.231 8.746 27.401 1.00103.75 C -ATOM 12223 C ALA A1530 -45.748 8.888 27.305 1.00110.75 C -ATOM 12224 O ALA A1530 -46.392 9.413 28.222 1.00109.58 O -ATOM 12225 CB ALA A1530 -43.543 9.797 26.531 1.00110.91 C -ATOM 12226 N ILE A1531 -46.337 8.447 26.190 1.00110.35 N -ATOM 12227 CA ILE A1531 -47.772 8.646 25.999 1.00113.78 C -ATOM 12228 C ILE A1531 -48.566 7.776 26.967 1.00114.78 C -ATOM 12229 O ILE A1531 -49.601 8.196 27.500 1.00112.36 O -ATOM 12230 CB ILE A1531 -48.166 8.393 24.531 1.00115.56 C -ATOM 12231 CG1 ILE A1531 -47.918 6.937 24.121 1.00117.51 C -ATOM 12232 CG2 ILE A1531 -47.415 9.347 23.617 1.00111.76 C -ATOM 12233 CD1 ILE A1531 -49.181 6.086 24.093 1.00119.00 C -ATOM 12234 N ARG A1532 -48.086 6.557 27.216 1.00107.98 N -ATOM 12235 CA ARG A1532 -48.672 5.695 28.235 1.00106.27 C -ATOM 12236 C ARG A1532 -48.738 6.412 29.578 1.00103.43 C -ATOM 12237 O ARG A1532 -49.797 6.490 30.222 1.00102.87 O -ATOM 12238 CB ARG A1532 -47.825 4.427 28.342 1.00100.22 C -ATOM 12239 CG ARG A1532 -48.558 3.170 28.717 1.00 95.01 C -ATOM 12240 CD ARG A1532 -47.586 2.004 28.697 1.00 95.84 C -ATOM 12241 NE ARG A1532 -46.980 1.806 27.388 1.00104.73 N -ATOM 12242 CZ ARG A1532 -46.181 0.792 27.084 1.00104.82 C -ATOM 12243 NH1 ARG A1532 -45.872 -0.135 27.976 1.00 98.98 N -ATOM 12244 NH2 ARG A1532 -45.684 0.704 25.853 1.00107.61 N -ATOM 12245 N LEU A1533 -47.600 6.964 30.001 1.00100.42 N -ATOM 12246 CA LEU A1533 -47.529 7.617 31.302 1.00 98.61 C -ATOM 12247 C LEU A1533 -48.426 8.848 31.358 1.00101.11 C -ATOM 12248 O LEU A1533 -49.115 9.075 32.359 1.00106.76 O -ATOM 12249 CB LEU A1533 -46.080 7.986 31.619 1.00 92.00 C -ATOM 12250 CG LEU A1533 -45.196 6.953 32.324 1.00 94.13 C -ATOM 12251 CD1 LEU A1533 -45.405 5.542 31.791 1.00 97.44 C -ATOM 12252 CD2 LEU A1533 -43.742 7.357 32.179 1.00 92.09 C -ATOM 12253 N ILE A1534 -48.444 9.652 30.290 1.00103.51 N -ATOM 12254 CA ILE A1534 -49.239 10.877 30.338 1.00104.74 C -ATOM 12255 C ILE A1534 -50.730 10.558 30.296 1.00104.64 C -ATOM 12256 O ILE A1534 -51.544 11.290 30.873 1.00 98.14 O -ATOM 12257 CB ILE A1534 -48.822 11.850 29.217 1.00102.81 C -ATOM 12258 CG1 ILE A1534 -49.540 13.191 29.381 1.00102.35 C -ATOM 12259 CG2 ILE A1534 -49.133 11.281 27.858 1.00103.83 C -ATOM 12260 CD1 ILE A1534 -49.417 13.782 30.766 1.00105.15 C -ATOM 12261 N GLN A1535 -51.119 9.451 29.658 1.00105.29 N -ATOM 12262 CA GLN A1535 -52.521 9.046 29.711 1.00109.11 C -ATOM 12263 C GLN A1535 -52.904 8.577 31.110 1.00107.17 C -ATOM 12264 O GLN A1535 -53.988 8.911 31.608 1.00110.67 O -ATOM 12265 CB GLN A1535 -52.795 7.965 28.664 1.00109.25 C -ATOM 12266 CG GLN A1535 -53.177 8.538 27.300 1.00114.02 C -ATOM 12267 CD GLN A1535 -52.891 7.594 26.145 1.00117.67 C -ATOM 12268 OE1 GLN A1535 -52.241 6.561 26.312 1.00112.75 O -ATOM 12269 NE2 GLN A1535 -53.372 7.954 24.959 1.00117.03 N -ATOM 12270 N ALA A1536 -52.021 7.818 31.767 1.00109.57 N -ATOM 12271 CA ALA A1536 -52.268 7.468 33.166 1.00109.68 C -ATOM 12272 C ALA A1536 -52.401 8.718 34.033 1.00109.79 C -ATOM 12273 O ALA A1536 -53.244 8.775 34.943 1.00106.72 O -ATOM 12274 CB ALA A1536 -51.147 6.569 33.688 1.00106.23 C -ATOM 12275 N CYS A1537 -51.574 9.732 33.765 1.00103.02 N -ATOM 12276 CA CYS A1537 -51.645 10.974 34.530 1.00101.86 C -ATOM 12277 C CYS A1537 -52.964 11.694 34.290 1.00105.90 C -ATOM 12278 O CYS A1537 -53.571 12.218 35.231 1.00106.47 O -ATOM 12279 CB CYS A1537 -50.473 11.887 34.174 1.00100.59 C -ATOM 12280 SG CYS A1537 -48.846 11.219 34.581 1.00 97.93 S -ATOM 12281 N VAL A1538 -53.413 11.749 33.035 1.00117.72 N -ATOM 12282 CA VAL A1538 -54.715 12.339 32.732 1.00119.93 C -ATOM 12283 C VAL A1538 -55.814 11.615 33.497 1.00121.42 C -ATOM 12284 O VAL A1538 -56.722 12.243 34.057 1.00125.42 O -ATOM 12285 CB VAL A1538 -54.970 12.319 31.213 1.00124.61 C -ATOM 12286 CG1 VAL A1538 -56.448 12.516 30.913 1.00126.78 C -ATOM 12287 CG2 VAL A1538 -54.144 13.391 30.526 1.00124.31 C -ATOM 12288 N ASP A1539 -55.735 10.284 33.559 1.00113.13 N -ATOM 12289 CA ASP A1539 -56.775 9.516 34.239 1.00106.60 C -ATOM 12290 C ASP A1539 -56.803 9.806 35.735 1.00106.15 C -ATOM 12291 O ASP A1539 -57.878 9.994 36.316 1.00114.09 O -ATOM 12292 CB ASP A1539 -56.577 8.026 33.989 1.00105.44 C -ATOM 12293 CG ASP A1539 -56.697 7.675 32.533 1.00114.75 C -ATOM 12294 OD1 ASP A1539 -57.563 8.261 31.851 1.00118.50 O -ATOM 12295 OD2 ASP A1539 -55.915 6.827 32.068 1.00114.26 O -ATOM 12296 N VAL A1540 -55.636 9.833 36.384 1.00111.44 N -ATOM 12297 CA VAL A1540 -55.649 10.098 37.823 1.00106.13 C -ATOM 12298 C VAL A1540 -56.033 11.550 38.104 1.00110.22 C -ATOM 12299 O VAL A1540 -56.702 11.841 39.108 1.00109.30 O -ATOM 12300 CB VAL A1540 -54.301 9.727 38.468 1.00 98.91 C -ATOM 12301 CG1 VAL A1540 -54.047 8.236 38.333 1.00 99.62 C -ATOM 12302 CG2 VAL A1540 -53.174 10.519 37.849 1.00110.75 C -ATOM 12303 N LEU A1541 -55.647 12.478 37.221 1.00105.92 N -ATOM 12304 CA LEU A1541 -56.049 13.871 37.378 1.00107.33 C -ATOM 12305 C LEU A1541 -57.554 14.033 37.231 1.00111.18 C -ATOM 12306 O LEU A1541 -58.151 14.911 37.865 1.00109.83 O -ATOM 12307 CB LEU A1541 -55.319 14.737 36.352 1.00109.29 C -ATOM 12308 CG LEU A1541 -54.450 15.893 36.844 1.00106.34 C -ATOM 12309 CD1 LEU A1541 -53.832 15.581 38.195 1.00100.16 C -ATOM 12310 CD2 LEU A1541 -53.366 16.154 35.814 1.00101.58 C -ATOM 12311 N SER A1542 -58.180 13.206 36.390 1.00119.16 N -ATOM 12312 CA SER A1542 -59.635 13.213 36.292 1.00121.15 C -ATOM 12313 C SER A1542 -60.266 12.611 37.540 1.00119.07 C -ATOM 12314 O SER A1542 -61.225 13.162 38.091 1.00120.75 O -ATOM 12315 CB SER A1542 -60.080 12.452 35.042 1.00125.04 C -ATOM 12316 OG SER A1542 -59.753 11.076 35.135 1.00125.79 O -ATOM 12317 N SER A1543 -59.732 11.477 38.002 1.00113.24 N -ATOM 12318 CA SER A1543 -60.282 10.818 39.183 1.00108.26 C -ATOM 12319 C SER A1543 -60.189 11.701 40.419 1.00106.08 C -ATOM 12320 O SER A1543 -60.988 11.550 41.350 1.00105.91 O -ATOM 12321 CB SER A1543 -59.566 9.489 39.427 1.00109.23 C -ATOM 12322 OG SER A1543 -59.669 8.640 38.296 1.00104.57 O -ATOM 12323 N ASN A1544 -59.225 12.621 40.456 1.00105.55 N -ATOM 12324 CA ASN A1544 -59.144 13.563 41.564 1.00103.16 C -ATOM 12325 C ASN A1544 -59.851 14.886 41.284 1.00101.17 C -ATOM 12326 O ASN A1544 -60.057 15.666 42.218 1.00103.65 O -ATOM 12327 CB ASN A1544 -57.680 13.817 41.934 1.00107.10 C -ATOM 12328 CG ASN A1544 -57.023 12.602 42.563 1.00107.19 C -ATOM 12329 OD1 ASN A1544 -57.587 11.506 42.562 1.00102.63 O -ATOM 12330 ND2 ASN A1544 -55.824 12.790 43.104 1.00107.74 N -ATOM 12331 N GLY A1545 -60.213 15.166 40.034 1.00106.01 N -ATOM 12332 CA GLY A1545 -61.130 16.248 39.730 1.00106.84 C -ATOM 12333 C GLY A1545 -60.523 17.588 39.374 1.00109.51 C -ATOM 12334 O GLY A1545 -61.265 18.575 39.288 1.00104.58 O -ATOM 12335 N TRP A1546 -59.214 17.663 39.149 1.00108.09 N -ATOM 12336 CA TRP A1546 -58.569 18.934 38.839 1.00102.37 C -ATOM 12337 C TRP A1546 -58.527 19.150 37.327 1.00101.95 C -ATOM 12338 O TRP A1546 -58.238 18.228 36.557 1.00 95.83 O -ATOM 12339 CB TRP A1546 -57.165 18.980 39.437 1.00107.70 C -ATOM 12340 CG TRP A1546 -57.155 18.648 40.912 1.00112.73 C -ATOM 12341 CD1 TRP A1546 -57.915 19.227 41.890 1.00116.76 C -ATOM 12342 CD2 TRP A1546 -56.347 17.659 41.569 1.00114.85 C -ATOM 12343 NE1 TRP A1546 -57.633 18.659 43.109 1.00122.04 N -ATOM 12344 CE2 TRP A1546 -56.673 17.695 42.940 1.00119.73 C -ATOM 12345 CE3 TRP A1546 -55.381 16.747 41.130 1.00113.33 C -ATOM 12346 CZ2 TRP A1546 -56.067 16.855 43.875 1.00119.39 C -ATOM 12347 CZ3 TRP A1546 -54.780 15.915 42.062 1.00109.22 C -ATOM 12348 CH2 TRP A1546 -55.126 15.975 43.417 1.00110.86 C -ATOM 12349 N LEU A1547 -58.827 20.381 36.910 1.00105.56 N -ATOM 12350 CA LEU A1547 -59.181 20.665 35.516 1.00103.05 C -ATOM 12351 C LEU A1547 -57.953 21.128 34.735 1.00107.10 C -ATOM 12352 O LEU A1547 -57.422 20.391 33.899 1.00108.85 O -ATOM 12353 CB LEU A1547 -60.324 21.685 35.475 1.00101.90 C -ATOM 12354 CG LEU A1547 -60.685 22.179 34.074 1.00105.46 C -ATOM 12355 CD1 LEU A1547 -61.664 21.238 33.395 1.00105.53 C -ATOM 12356 CD2 LEU A1547 -61.203 23.617 34.060 1.00112.71 C -ATOM 12357 N SER A1548 -57.502 22.356 34.992 1.00106.38 N -ATOM 12358 CA SER A1548 -56.320 22.870 34.305 1.00109.22 C -ATOM 12359 C SER A1548 -55.108 21.939 34.389 1.00110.04 C -ATOM 12360 O SER A1548 -54.356 21.884 33.398 1.00107.89 O -ATOM 12361 CB SER A1548 -55.980 24.274 34.815 1.00107.15 C -ATOM 12362 OG SER A1548 -56.097 24.338 36.211 1.00107.96 O -ATOM 12363 N PRO A1549 -54.870 21.171 35.469 1.00106.28 N -ATOM 12364 CA PRO A1549 -53.779 20.185 35.368 1.00112.31 C -ATOM 12365 C PRO A1549 -53.978 19.173 34.255 1.00107.74 C -ATOM 12366 O PRO A1549 -53.030 18.876 33.517 1.00106.56 O -ATOM 12367 CB PRO A1549 -53.769 19.521 36.751 1.00110.43 C -ATOM 12368 CG PRO A1549 -54.206 20.544 37.660 1.00108.77 C -ATOM 12369 CD PRO A1549 -55.251 21.352 36.888 1.00108.66 C -ATOM 12370 N ALA A1550 -55.188 18.626 34.114 1.00104.48 N -ATOM 12371 CA ALA A1550 -55.443 17.650 33.058 1.00103.44 C -ATOM 12372 C ALA A1550 -55.394 18.285 31.671 1.00100.21 C -ATOM 12373 O ALA A1550 -54.964 17.640 30.703 1.00 98.36 O -ATOM 12374 CB ALA A1550 -56.797 16.974 33.290 1.00100.50 C -ATOM 12375 N LEU A1551 -55.830 19.541 31.550 1.00 97.82 N -ATOM 12376 CA LEU A1551 -55.695 20.230 30.270 1.00101.57 C -ATOM 12377 C LEU A1551 -54.225 20.401 29.900 1.00105.16 C -ATOM 12378 O LEU A1551 -53.826 20.144 28.755 1.00104.95 O -ATOM 12379 CB LEU A1551 -56.413 21.580 30.314 1.00103.53 C -ATOM 12380 CG LEU A1551 -57.928 21.546 30.559 1.00 99.94 C -ATOM 12381 CD1 LEU A1551 -58.526 22.941 30.432 1.00 97.29 C -ATOM 12382 CD2 LEU A1551 -58.635 20.573 29.617 1.00 87.47 C -ATOM 12383 N ALA A1552 -53.396 20.811 30.864 1.00106.67 N -ATOM 12384 CA ALA A1552 -51.964 20.903 30.609 1.00 95.06 C -ATOM 12385 C ALA A1552 -51.362 19.537 30.313 1.00 94.03 C -ATOM 12386 O ALA A1552 -50.380 19.441 29.575 1.00105.34 O -ATOM 12387 CB ALA A1552 -51.252 21.550 31.797 1.00 99.99 C -ATOM 12388 N ALA A1553 -51.938 18.469 30.870 1.00 97.15 N -ATOM 12389 CA ALA A1553 -51.425 17.126 30.602 1.00 95.67 C -ATOM 12390 C ALA A1553 -51.720 16.693 29.170 1.00 99.47 C -ATOM 12391 O ALA A1553 -50.867 16.092 28.504 1.00106.43 O -ATOM 12392 CB ALA A1553 -52.016 16.132 31.600 1.00 98.04 C -ATOM 12393 N MET A1554 -52.926 16.983 28.682 1.00 98.73 N -ATOM 12394 CA MET A1554 -53.229 16.732 27.274 1.00103.00 C -ATOM 12395 C MET A1554 -52.340 17.578 26.366 1.00 98.08 C -ATOM 12396 O MET A1554 -51.863 17.107 25.319 1.00 97.04 O -ATOM 12397 CB MET A1554 -54.707 17.013 27.009 1.00103.23 C -ATOM 12398 CG MET A1554 -55.637 16.229 27.920 1.00109.81 C -ATOM 12399 SD MET A1554 -57.330 16.837 27.912 1.00105.78 S -ATOM 12400 CE MET A1554 -58.155 15.537 28.820 1.00108.55 C -ATOM 12401 N GLU A1555 -52.109 18.834 26.759 1.00 94.62 N -ATOM 12402 CA GLU A1555 -51.178 19.686 26.030 1.00 93.70 C -ATOM 12403 C GLU A1555 -49.780 19.077 26.003 1.00101.09 C -ATOM 12404 O GLU A1555 -49.101 19.113 24.975 1.00105.78 O -ATOM 12405 CB GLU A1555 -51.156 21.079 26.661 1.00102.18 C -ATOM 12406 CG GLU A1555 -50.234 22.078 25.980 1.00106.09 C -ATOM 12407 CD GLU A1555 -50.468 23.501 26.459 1.00116.02 C -ATOM 12408 OE1 GLU A1555 -51.562 23.776 27.003 1.00122.75 O -ATOM 12409 OE2 GLU A1555 -49.558 24.343 26.294 1.00109.19 O -ATOM 12410 N LEU A1556 -49.342 18.496 27.121 1.00 99.07 N -ATOM 12411 CA LEU A1556 -48.034 17.853 27.168 1.00 96.56 C -ATOM 12412 C LEU A1556 -47.984 16.631 26.260 1.00101.33 C -ATOM 12413 O LEU A1556 -46.953 16.357 25.636 1.00108.73 O -ATOM 12414 CB LEU A1556 -47.695 17.458 28.603 1.00 95.51 C -ATOM 12415 CG LEU A1556 -46.411 16.646 28.747 1.00 90.20 C -ATOM 12416 CD1 LEU A1556 -45.226 17.490 28.314 1.00 99.24 C -ATOM 12417 CD2 LEU A1556 -46.237 16.140 30.169 1.00 87.76 C -ATOM 12418 N ALA A1557 -49.079 15.874 26.193 1.00100.48 N -ATOM 12419 CA ALA A1557 -49.143 14.744 25.271 1.00101.44 C -ATOM 12420 C ALA A1557 -48.926 15.208 23.836 1.00109.52 C -ATOM 12421 O ALA A1557 -48.029 14.723 23.129 1.00112.59 O -ATOM 12422 CB ALA A1557 -50.489 14.032 25.408 1.00 96.50 C -ATOM 12423 N GLN A1558 -49.740 16.170 23.395 1.00106.36 N -ATOM 12424 CA GLN A1558 -49.595 16.664 22.030 1.00110.22 C -ATOM 12425 C GLN A1558 -48.288 17.430 21.825 1.00113.43 C -ATOM 12426 O GLN A1558 -47.875 17.627 20.678 1.00118.75 O -ATOM 12427 CB GLN A1558 -50.802 17.527 21.649 1.00108.87 C -ATOM 12428 CG GLN A1558 -51.026 18.738 22.531 1.00109.12 C -ATOM 12429 CD GLN A1558 -52.404 19.345 22.353 1.00108.13 C -ATOM 12430 OE1 GLN A1558 -52.544 20.554 22.168 1.00107.93 O -ATOM 12431 NE2 GLN A1558 -53.433 18.506 22.415 1.00107.17 N -ATOM 12432 N MET A1559 -47.622 17.850 22.904 1.00107.42 N -ATOM 12433 CA MET A1559 -46.304 18.467 22.781 1.00105.02 C -ATOM 12434 C MET A1559 -45.225 17.421 22.528 1.00105.07 C -ATOM 12435 O MET A1559 -44.395 17.580 21.627 1.00116.28 O -ATOM 12436 CB MET A1559 -45.978 19.270 24.044 1.00106.39 C -ATOM 12437 CG MET A1559 -46.578 20.670 24.087 1.00110.67 C -ATOM 12438 SD MET A1559 -46.658 21.347 25.762 1.00104.09 S -ATOM 12439 CE MET A1559 -44.965 21.146 26.309 1.00105.07 C -ATOM 12440 N VAL A1560 -45.219 16.345 23.319 1.00115.70 N -ATOM 12441 CA VAL A1560 -44.216 15.304 23.130 1.00115.94 C -ATOM 12442 C VAL A1560 -44.438 14.548 21.832 1.00120.76 C -ATOM 12443 O VAL A1560 -43.516 13.882 21.349 1.00120.63 O -ATOM 12444 CB VAL A1560 -44.185 14.315 24.312 1.00106.58 C -ATOM 12445 CG1 VAL A1560 -44.092 15.059 25.633 1.00 99.79 C -ATOM 12446 CG2 VAL A1560 -45.392 13.390 24.281 1.00117.64 C -ATOM 12447 N THR A1561 -45.640 14.619 21.253 1.00123.03 N -ATOM 12448 CA THR A1561 -45.857 13.963 19.965 1.00127.09 C -ATOM 12449 C THR A1561 -44.930 14.523 18.889 1.00135.94 C -ATOM 12450 O THR A1561 -44.129 13.789 18.299 1.00137.04 O -ATOM 12451 CB THR A1561 -47.313 14.102 19.531 1.00125.13 C -ATOM 12452 OG1 THR A1561 -47.695 15.481 19.577 1.00132.30 O -ATOM 12453 CG2 THR A1561 -48.210 13.290 20.434 1.00119.84 C -ATOM 12454 N GLN A1562 -45.025 15.825 18.618 1.00156.63 N -ATOM 12455 CA GLN A1562 -44.325 16.427 17.488 1.00160.26 C -ATOM 12456 C GLN A1562 -43.278 17.450 17.919 1.00157.96 C -ATOM 12457 O GLN A1562 -42.953 18.365 17.160 1.00162.45 O -ATOM 12458 CB GLN A1562 -45.318 17.058 16.512 1.00165.77 C -ATOM 12459 CG GLN A1562 -45.542 16.237 15.247 1.00172.82 C -ATOM 12460 CD GLN A1562 -44.262 16.022 14.450 1.00170.95 C -ATOM 12461 OE1 GLN A1562 -43.481 15.112 14.737 1.00166.93 O -ATOM 12462 NE2 GLN A1562 -44.045 16.861 13.443 1.00172.03 N -ATOM 12463 N ALA A1563 -42.741 17.304 19.130 1.00137.17 N -ATOM 12464 CA ALA A1563 -41.575 18.064 19.579 1.00129.19 C -ATOM 12465 C ALA A1563 -41.801 19.573 19.456 1.00126.47 C -ATOM 12466 O ALA A1563 -41.056 20.293 18.791 1.00126.16 O -ATOM 12467 CB ALA A1563 -40.324 17.635 18.807 1.00129.13 C -ATOM 12468 N MET A1564 -42.855 20.043 20.111 1.00118.13 N -ATOM 12469 CA MET A1564 -43.171 21.462 20.175 1.00121.00 C -ATOM 12470 C MET A1564 -43.295 21.872 21.633 1.00124.71 C -ATOM 12471 O MET A1564 -43.936 21.173 22.424 1.00117.22 O -ATOM 12472 CB MET A1564 -44.472 21.781 19.436 1.00121.48 C -ATOM 12473 CG MET A1564 -44.397 21.677 17.931 1.00128.64 C -ATOM 12474 SD MET A1564 -45.998 22.066 17.204 1.00135.78 S -ATOM 12475 CE MET A1564 -46.304 23.689 17.897 1.00130.04 C -ATOM 12476 N TRP A1565 -42.689 23.000 21.987 1.00121.96 N -ATOM 12477 CA TRP A1565 -42.899 23.519 23.325 1.00116.58 C -ATOM 12478 C TRP A1565 -44.292 24.134 23.433 1.00124.67 C -ATOM 12479 O TRP A1565 -45.023 24.270 22.448 1.00128.65 O -ATOM 12480 CB TRP A1565 -41.809 24.523 23.690 1.00117.57 C -ATOM 12481 CG TRP A1565 -40.689 23.860 24.418 1.00119.19 C -ATOM 12482 CD1 TRP A1565 -39.517 23.409 23.888 1.00120.79 C -ATOM 12483 CD2 TRP A1565 -40.654 23.531 25.810 1.00121.73 C -ATOM 12484 NE1 TRP A1565 -38.745 22.835 24.869 1.00115.41 N -ATOM 12485 CE2 TRP A1565 -39.421 22.897 26.058 1.00119.64 C -ATOM 12486 CE3 TRP A1565 -41.542 23.720 26.874 1.00127.33 C -ATOM 12487 CZ2 TRP A1565 -39.055 22.449 27.326 1.00120.83 C -ATOM 12488 CZ3 TRP A1565 -41.175 23.276 28.132 1.00124.30 C -ATOM 12489 CH2 TRP A1565 -39.942 22.649 28.347 1.00118.59 C -ATOM 12490 N SER A1566 -44.666 24.493 24.661 1.00128.34 N -ATOM 12491 CA SER A1566 -46.038 24.920 24.917 1.00126.47 C -ATOM 12492 C SER A1566 -46.378 26.229 24.213 1.00126.90 C -ATOM 12493 O SER A1566 -47.526 26.421 23.795 1.00120.52 O -ATOM 12494 CB SER A1566 -46.271 25.044 26.423 1.00122.58 C -ATOM 12495 OG SER A1566 -45.187 25.701 27.056 1.00125.64 O -ATOM 12496 N LYS A1567 -45.409 27.134 24.056 1.00129.76 N -ATOM 12497 CA LYS A1567 -45.697 28.474 23.559 1.00132.89 C -ATOM 12498 C LYS A1567 -44.950 28.807 22.270 1.00137.26 C -ATOM 12499 O LYS A1567 -44.721 29.986 21.983 1.00135.62 O -ATOM 12500 CB LYS A1567 -45.387 29.518 24.634 1.00130.84 C -ATOM 12501 CG LYS A1567 -46.022 29.221 25.986 1.00135.78 C -ATOM 12502 CD LYS A1567 -47.521 28.967 25.860 1.00136.59 C -ATOM 12503 CE LYS A1567 -48.075 28.274 27.099 1.00122.24 C -ATOM 12504 NZ LYS A1567 -49.445 27.734 26.868 1.00116.92 N -ATOM 12505 N ASP A1568 -44.569 27.806 21.482 1.00138.95 N -ATOM 12506 CA ASP A1568 -44.013 28.085 20.167 1.00145.94 C -ATOM 12507 C ASP A1568 -45.121 28.060 19.116 1.00147.89 C -ATOM 12508 O ASP A1568 -46.226 27.565 19.354 1.00143.95 O -ATOM 12509 CB ASP A1568 -42.896 27.094 19.811 1.00138.52 C -ATOM 12510 CG ASP A1568 -43.349 25.641 19.844 1.00137.24 C -ATOM 12511 OD1 ASP A1568 -44.561 25.380 19.982 1.00139.03 O -ATOM 12512 OD2 ASP A1568 -42.477 24.752 19.729 1.00131.27 O -ATOM 12513 N SER A1569 -44.813 28.618 17.947 1.00148.90 N -ATOM 12514 CA SER A1569 -45.814 28.749 16.896 1.00145.85 C -ATOM 12515 C SER A1569 -46.284 27.379 16.423 1.00144.28 C -ATOM 12516 O SER A1569 -45.498 26.432 16.329 1.00142.39 O -ATOM 12517 CB SER A1569 -45.246 29.547 15.721 1.00152.61 C -ATOM 12518 OG SER A1569 -46.205 29.687 14.687 1.00151.88 O -ATOM 12519 N TYR A1570 -47.584 27.278 16.134 1.00145.92 N -ATOM 12520 CA TYR A1570 -48.132 26.032 15.606 1.00144.57 C -ATOM 12521 C TYR A1570 -47.520 25.686 14.255 1.00143.22 C -ATOM 12522 O TYR A1570 -47.406 24.504 13.905 1.00138.50 O -ATOM 12523 CB TYR A1570 -49.655 26.133 15.491 1.00140.80 C -ATOM 12524 CG TYR A1570 -50.367 26.460 16.789 1.00140.87 C -ATOM 12525 CD1 TYR A1570 -50.535 27.776 17.202 1.00139.81 C -ATOM 12526 CD2 TYR A1570 -50.883 25.451 17.595 1.00138.81 C -ATOM 12527 CE1 TYR A1570 -51.189 28.079 18.384 1.00141.52 C -ATOM 12528 CE2 TYR A1570 -51.538 25.744 18.779 1.00136.56 C -ATOM 12529 CZ TYR A1570 -51.689 27.059 19.168 1.00143.09 C -ATOM 12530 OH TYR A1570 -52.341 27.354 20.345 1.00147.91 O -ATOM 12531 N LEU A1571 -47.103 26.704 13.493 1.00145.29 N -ATOM 12532 CA LEU A1571 -46.479 26.486 12.193 1.00151.30 C -ATOM 12533 C LEU A1571 -45.254 25.586 12.280 1.00151.05 C -ATOM 12534 O LEU A1571 -44.856 25.001 11.267 1.00157.05 O -ATOM 12535 CB LEU A1571 -46.091 27.829 11.574 1.00157.76 C -ATOM 12536 CG LEU A1571 -47.199 28.880 11.532 1.00164.15 C -ATOM 12537 CD1 LEU A1571 -46.664 30.204 11.011 1.00173.98 C -ATOM 12538 CD2 LEU A1571 -48.354 28.392 10.677 1.00170.51 C -ATOM 12539 N LYS A1572 -44.651 25.461 13.464 1.00144.03 N -ATOM 12540 CA LYS A1572 -43.508 24.580 13.653 1.00139.03 C -ATOM 12541 C LYS A1572 -43.850 23.104 13.488 1.00141.36 C -ATOM 12542 O LYS A1572 -42.933 22.277 13.497 1.00145.35 O -ATOM 12543 CB LYS A1572 -42.897 24.796 15.039 1.00135.81 C -ATOM 12544 CG LYS A1572 -41.848 25.890 15.114 1.00135.36 C -ATOM 12545 CD LYS A1572 -41.243 25.956 16.509 1.00134.15 C -ATOM 12546 CE LYS A1572 -40.740 24.590 16.959 1.00133.56 C -ATOM 12547 NZ LYS A1572 -40.292 24.590 18.382 1.00135.87 N -ATOM 12548 N GLN A1573 -45.126 22.745 13.347 1.00144.38 N -ATOM 12549 CA GLN A1573 -45.474 21.331 13.279 1.00149.21 C -ATOM 12550 C GLN A1573 -45.461 20.770 11.864 1.00155.73 C -ATOM 12551 O GLN A1573 -45.317 19.553 11.700 1.00155.88 O -ATOM 12552 CB GLN A1573 -46.849 21.081 13.908 1.00148.11 C -ATOM 12553 CG GLN A1573 -47.014 19.655 14.415 1.00149.40 C -ATOM 12554 CD GLN A1573 -48.281 19.449 15.214 1.00138.59 C -ATOM 12555 OE1 GLN A1573 -48.337 18.587 16.091 1.00138.49 O -ATOM 12556 NE2 GLN A1573 -49.308 20.235 14.913 1.00134.35 N -ATOM 12557 N LEU A1574 -45.607 21.610 10.846 1.00161.33 N -ATOM 12558 CA LEU A1574 -45.575 21.062 9.498 1.00169.80 C -ATOM 12559 C LEU A1574 -44.126 20.863 9.048 1.00171.53 C -ATOM 12560 O LEU A1574 -43.257 21.678 9.371 1.00169.59 O -ATOM 12561 CB LEU A1574 -46.318 21.975 8.524 1.00175.95 C -ATOM 12562 CG LEU A1574 -45.798 23.395 8.316 1.00180.77 C -ATOM 12563 CD1 LEU A1574 -45.339 23.571 6.879 1.00178.82 C -ATOM 12564 CD2 LEU A1574 -46.861 24.421 8.676 1.00173.97 C -ATOM 12565 N PRO A1575 -43.842 19.790 8.311 1.00174.51 N -ATOM 12566 CA PRO A1575 -42.447 19.415 8.046 1.00178.55 C -ATOM 12567 C PRO A1575 -41.773 20.351 7.052 1.00176.90 C -ATOM 12568 O PRO A1575 -42.395 21.214 6.429 1.00174.04 O -ATOM 12569 CB PRO A1575 -42.567 17.997 7.481 1.00178.92 C -ATOM 12570 CG PRO A1575 -43.920 17.966 6.857 1.00180.35 C -ATOM 12571 CD PRO A1575 -44.793 18.827 7.728 1.00175.77 C -ATOM 12572 N HIS A1576 -40.458 20.149 6.916 1.00181.07 N -ATOM 12573 CA HIS A1576 -39.601 20.928 6.020 1.00183.60 C -ATOM 12574 C HIS A1576 -39.696 22.421 6.340 1.00185.27 C -ATOM 12575 O HIS A1576 -40.015 23.252 5.487 1.00189.07 O -ATOM 12576 CB HIS A1576 -39.945 20.652 4.549 1.00182.45 C -ATOM 12577 CG HIS A1576 -39.808 19.215 4.149 1.00182.05 C -ATOM 12578 ND1 HIS A1576 -39.390 18.232 5.021 1.00176.55 N -ATOM 12579 CD2 HIS A1576 -40.036 18.595 2.967 1.00188.13 C -ATOM 12580 CE1 HIS A1576 -39.367 17.070 4.394 1.00174.41 C -ATOM 12581 NE2 HIS A1576 -39.754 17.262 3.146 1.00185.02 N -ATOM 12582 N PHE A1577 -39.398 22.752 7.596 1.00185.05 N -ATOM 12583 CA PHE A1577 -39.666 24.091 8.103 1.00185.28 C -ATOM 12584 C PHE A1577 -38.619 24.491 9.132 1.00183.62 C -ATOM 12585 O PHE A1577 -38.328 23.725 10.056 1.00178.50 O -ATOM 12586 CB PHE A1577 -41.066 24.153 8.725 1.00185.91 C -ATOM 12587 CG PHE A1577 -41.751 25.473 8.547 1.00185.43 C -ATOM 12588 CD1 PHE A1577 -41.019 26.632 8.402 1.00188.61 C -ATOM 12589 CD2 PHE A1577 -43.130 25.552 8.518 1.00183.24 C -ATOM 12590 CE1 PHE A1577 -41.648 27.838 8.238 1.00191.29 C -ATOM 12591 CE2 PHE A1577 -43.767 26.762 8.348 1.00180.93 C -ATOM 12592 CZ PHE A1577 -43.024 27.909 8.206 1.00186.75 C -ATOM 12593 N THR A1578 -38.067 25.691 8.972 1.00179.77 N -ATOM 12594 CA THR A1578 -37.190 26.310 9.955 1.00173.18 C -ATOM 12595 C THR A1578 -37.771 27.656 10.376 1.00179.10 C -ATOM 12596 O THR A1578 -38.749 28.147 9.805 1.00180.35 O -ATOM 12597 CB THR A1578 -35.764 26.479 9.411 1.00156.12 C -ATOM 12598 OG1 THR A1578 -35.798 27.215 8.182 1.00151.17 O -ATOM 12599 CG2 THR A1578 -35.118 25.118 9.174 1.00136.50 C -ATOM 12600 N SER A1579 -37.138 28.264 11.382 1.00168.25 N -ATOM 12601 CA SER A1579 -37.735 29.400 12.079 1.00172.63 C -ATOM 12602 C SER A1579 -37.775 30.679 11.247 1.00185.86 C -ATOM 12603 O SER A1579 -38.514 31.604 11.598 1.00191.20 O -ATOM 12604 CB SER A1579 -36.979 29.662 13.383 1.00168.03 C -ATOM 12605 OG SER A1579 -37.510 30.787 14.060 1.00173.31 O -ATOM 12606 N GLU A1580 -37.004 30.764 10.162 1.00188.30 N -ATOM 12607 CA GLU A1580 -36.966 32.008 9.398 1.00191.21 C -ATOM 12608 C GLU A1580 -38.303 32.282 8.716 1.00194.51 C -ATOM 12609 O GLU A1580 -38.803 33.417 8.735 1.00196.12 O -ATOM 12610 CB GLU A1580 -35.828 31.958 8.381 1.00195.29 C -ATOM 12611 CG GLU A1580 -34.461 31.760 9.019 1.00202.41 C -ATOM 12612 CD GLU A1580 -33.333 31.750 8.009 1.00212.80 C -ATOM 12613 OE1 GLU A1580 -33.620 31.765 6.794 1.00214.50 O -ATOM 12614 OE2 GLU A1580 -32.157 31.729 8.431 1.00217.15 O -ATOM 12615 N HIS A1581 -38.912 31.252 8.127 1.00189.12 N -ATOM 12616 CA HIS A1581 -40.193 31.465 7.469 1.00190.82 C -ATOM 12617 C HIS A1581 -41.323 31.657 8.477 1.00198.72 C -ATOM 12618 O HIS A1581 -42.272 32.394 8.190 1.00201.67 O -ATOM 12619 CB HIS A1581 -40.503 30.313 6.515 1.00187.61 C -ATOM 12620 CG HIS A1581 -39.579 30.228 5.340 1.00186.91 C -ATOM 12621 ND1 HIS A1581 -39.498 31.217 4.383 1.00187.73 N -ATOM 12622 CD2 HIS A1581 -38.708 29.264 4.958 1.00186.61 C -ATOM 12623 CE1 HIS A1581 -38.611 30.871 3.468 1.00189.94 C -ATOM 12624 NE2 HIS A1581 -38.117 29.690 3.793 1.00189.30 N -ATOM 12625 N ILE A1582 -41.248 31.034 9.661 1.00204.34 N -ATOM 12626 CA ILE A1582 -42.268 31.339 10.665 1.00202.02 C -ATOM 12627 C ILE A1582 -42.116 32.774 11.146 1.00207.40 C -ATOM 12628 O ILE A1582 -43.113 33.440 11.441 1.00210.28 O -ATOM 12629 CB ILE A1582 -42.259 30.354 11.858 1.00192.03 C -ATOM 12630 CG1 ILE A1582 -41.120 30.650 12.839 1.00191.02 C -ATOM 12631 CG2 ILE A1582 -42.210 28.915 11.393 1.00185.70 C -ATOM 12632 CD1 ILE A1582 -41.274 29.965 14.181 1.00178.48 C -ATOM 12633 N LYS A1583 -40.883 33.285 11.218 1.00201.78 N -ATOM 12634 CA LYS A1583 -40.692 34.690 11.565 1.00203.80 C -ATOM 12635 C LYS A1583 -41.326 35.592 10.514 1.00203.30 C -ATOM 12636 O LYS A1583 -42.091 36.509 10.844 1.00206.73 O -ATOM 12637 CB LYS A1583 -39.201 34.998 11.718 1.00208.08 C -ATOM 12638 CG LYS A1583 -38.902 36.423 12.161 1.00210.32 C -ATOM 12639 CD LYS A1583 -37.412 36.631 12.387 1.00213.73 C -ATOM 12640 CE LYS A1583 -37.116 38.039 12.879 1.00217.85 C -ATOM 12641 NZ LYS A1583 -35.663 38.247 13.132 1.00221.20 N -ATOM 12642 N ARG A1584 -41.032 35.329 9.237 1.00203.83 N -ATOM 12643 CA ARG A1584 -41.640 36.108 8.158 1.00202.21 C -ATOM 12644 C ARG A1584 -43.165 36.063 8.231 1.00207.37 C -ATOM 12645 O ARG A1584 -43.834 37.100 8.140 1.00209.29 O -ATOM 12646 CB ARG A1584 -41.149 35.602 6.799 1.00193.10 C -ATOM 12647 CG ARG A1584 -42.143 35.827 5.664 1.00190.46 C -ATOM 12648 CD ARG A1584 -41.467 36.284 4.378 1.00183.84 C -ATOM 12649 NE ARG A1584 -40.587 35.272 3.806 1.00176.17 N -ATOM 12650 CZ ARG A1584 -40.989 34.292 3.009 1.00173.78 C -ATOM 12651 NH1 ARG A1584 -42.265 34.133 2.697 1.00173.70 N -ATOM 12652 NH2 ARG A1584 -40.089 33.450 2.511 1.00178.64 N -ATOM 12653 N CYS A1585 -43.731 34.869 8.421 1.00211.19 N -ATOM 12654 CA CYS A1585 -45.183 34.716 8.399 1.00206.43 C -ATOM 12655 C CYS A1585 -45.838 35.405 9.591 1.00204.42 C -ATOM 12656 O CYS A1585 -46.786 36.182 9.425 1.00201.81 O -ATOM 12657 CB CYS A1585 -45.550 33.232 8.361 1.00204.97 C -ATOM 12658 SG CYS A1585 -45.152 32.407 6.801 1.00215.99 S -ATOM 12659 N THR A1586 -45.354 35.128 10.806 1.00204.57 N -ATOM 12660 CA THR A1586 -45.942 35.726 11.998 1.00203.85 C -ATOM 12661 C THR A1586 -45.727 37.232 12.056 1.00206.61 C -ATOM 12662 O THR A1586 -46.495 37.928 12.729 1.00202.48 O -ATOM 12663 CB THR A1586 -45.375 35.070 13.259 1.00204.76 C -ATOM 12664 OG1 THR A1586 -43.945 35.159 13.250 1.00208.74 O -ATOM 12665 CG2 THR A1586 -45.789 33.607 13.332 1.00194.60 C -ATOM 12666 N ASP A1587 -44.706 37.758 11.371 1.00212.43 N -ATOM 12667 CA ASP A1587 -44.583 39.206 11.268 1.00214.24 C -ATOM 12668 C ASP A1587 -45.499 39.780 10.195 1.00216.18 C -ATOM 12669 O ASP A1587 -45.932 40.932 10.310 1.00218.97 O -ATOM 12670 CB ASP A1587 -43.132 39.601 10.983 1.00217.03 C -ATOM 12671 CG ASP A1587 -42.254 39.522 12.215 1.00216.78 C -ATOM 12672 OD1 ASP A1587 -42.781 39.708 13.331 1.00214.47 O -ATOM 12673 OD2 ASP A1587 -41.037 39.278 12.067 1.00218.29 O -ATOM 12674 N LYS A1588 -45.813 39.000 9.158 1.00209.41 N -ATOM 12675 CA LYS A1588 -46.638 39.488 8.062 1.00204.05 C -ATOM 12676 C LYS A1588 -48.115 39.140 8.207 1.00198.75 C -ATOM 12677 O LYS A1588 -48.935 39.680 7.458 1.00198.51 O -ATOM 12678 CB LYS A1588 -46.113 38.948 6.724 1.00204.11 C -ATOM 12679 CG LYS A1588 -46.403 39.863 5.541 1.00204.49 C -ATOM 12680 CD LYS A1588 -45.718 39.385 4.271 1.00197.65 C -ATOM 12681 CE LYS A1588 -45.973 40.348 3.120 1.00182.09 C -ATOM 12682 NZ LYS A1588 -45.338 39.893 1.853 1.00166.04 N -ATOM 12683 N GLY A1589 -48.480 38.263 9.139 1.00197.42 N -ATOM 12684 CA GLY A1589 -49.887 38.002 9.380 1.00193.21 C -ATOM 12685 C GLY A1589 -50.273 36.543 9.515 1.00194.48 C -ATOM 12686 O GLY A1589 -51.319 36.229 10.093 1.00192.11 O -ATOM 12687 N VAL A1590 -49.448 35.642 8.989 1.00194.30 N -ATOM 12688 CA VAL A1590 -49.739 34.212 9.038 1.00192.50 C -ATOM 12689 C VAL A1590 -49.270 33.675 10.388 1.00191.73 C -ATOM 12690 O VAL A1590 -48.068 33.563 10.638 1.00192.45 O -ATOM 12691 CB VAL A1590 -49.071 33.463 7.880 1.00185.63 C -ATOM 12692 CG1 VAL A1590 -49.456 31.991 7.903 1.00187.04 C -ATOM 12693 CG2 VAL A1590 -49.446 34.101 6.556 1.00188.60 C -ATOM 12694 N GLU A1591 -50.222 33.334 11.261 1.00188.53 N -ATOM 12695 CA GLU A1591 -49.908 32.855 12.599 1.00182.62 C -ATOM 12696 C GLU A1591 -50.333 31.416 12.862 1.00177.84 C -ATOM 12697 O GLU A1591 -49.920 30.849 13.880 1.00170.28 O -ATOM 12698 CB GLU A1591 -50.556 33.761 13.659 1.00174.30 C -ATOM 12699 CG GLU A1591 -49.964 35.156 13.751 1.00174.07 C -ATOM 12700 CD GLU A1591 -50.141 35.765 15.128 1.00160.42 C -ATOM 12701 OE1 GLU A1591 -49.840 35.075 16.125 1.00157.34 O -ATOM 12702 OE2 GLU A1591 -50.588 36.928 15.216 1.00154.99 O -ATOM 12703 N SER A1592 -51.135 30.810 11.986 1.00178.71 N -ATOM 12704 CA SER A1592 -51.660 29.473 12.227 1.00177.23 C -ATOM 12705 C SER A1592 -51.736 28.698 10.920 1.00182.13 C -ATOM 12706 O SER A1592 -51.617 29.258 9.828 1.00196.36 O -ATOM 12707 CB SER A1592 -53.044 29.525 12.890 1.00183.33 C -ATOM 12708 OG SER A1592 -53.983 30.191 12.062 1.00187.46 O -ATOM 12709 N VAL A1593 -51.946 27.385 11.052 1.00183.53 N -ATOM 12710 CA VAL A1593 -52.063 26.511 9.888 1.00183.63 C -ATOM 12711 C VAL A1593 -53.373 26.764 9.148 1.00190.93 C -ATOM 12712 O VAL A1593 -53.479 26.500 7.941 1.00200.28 O -ATOM 12713 CB VAL A1593 -51.923 25.041 10.331 1.00163.70 C -ATOM 12714 CG1 VAL A1593 -53.002 24.684 11.342 1.00160.18 C -ATOM 12715 CG2 VAL A1593 -51.964 24.097 9.136 1.00160.45 C -ATOM 12716 N PHE A1594 -54.387 27.278 9.846 1.00179.93 N -ATOM 12717 CA PHE A1594 -55.633 27.631 9.176 1.00183.20 C -ATOM 12718 C PHE A1594 -55.417 28.770 8.189 1.00199.25 C -ATOM 12719 O PHE A1594 -56.001 28.776 7.099 1.00207.83 O -ATOM 12720 CB PHE A1594 -56.697 27.996 10.211 1.00175.87 C -ATOM 12721 CG PHE A1594 -57.082 26.853 11.106 1.00165.81 C -ATOM 12722 CD1 PHE A1594 -57.009 25.546 10.649 1.00161.39 C -ATOM 12723 CD2 PHE A1594 -57.508 27.082 12.402 1.00164.19 C -ATOM 12724 CE1 PHE A1594 -57.359 24.489 11.468 1.00153.30 C -ATOM 12725 CE2 PHE A1594 -57.860 26.028 13.226 1.00158.51 C -ATOM 12726 CZ PHE A1594 -57.784 24.730 12.757 1.00152.02 C -ATOM 12727 N ASP A1595 -54.569 29.738 8.549 1.00208.61 N -ATOM 12728 CA ASP A1595 -54.178 30.766 7.590 1.00215.22 C -ATOM 12729 C ASP A1595 -53.436 30.164 6.405 1.00218.34 C -ATOM 12730 O ASP A1595 -53.506 30.697 5.292 1.00221.89 O -ATOM 12731 CB ASP A1595 -53.311 31.826 8.271 1.00210.89 C -ATOM 12732 CG ASP A1595 -54.042 32.558 9.379 1.00210.59 C -ATOM 12733 OD1 ASP A1595 -55.291 32.568 9.365 1.00220.82 O -ATOM 12734 OD2 ASP A1595 -53.366 33.128 10.262 1.00203.80 O -ATOM 12735 N ILE A1596 -52.728 29.054 6.622 1.00228.53 N -ATOM 12736 CA ILE A1596 -51.985 28.421 5.537 1.00228.43 C -ATOM 12737 C ILE A1596 -52.940 27.742 4.561 1.00233.05 C -ATOM 12738 O ILE A1596 -52.833 27.917 3.342 1.00239.27 O -ATOM 12739 CB ILE A1596 -50.951 27.430 6.101 1.00223.03 C -ATOM 12740 CG1 ILE A1596 -49.818 28.186 6.800 1.00218.74 C -ATOM 12741 CG2 ILE A1596 -50.409 26.533 4.998 1.00225.06 C -ATOM 12742 CD1 ILE A1596 -48.668 27.303 7.225 1.00212.22 C -ATOM 12743 N MET A1597 -53.890 26.961 5.079 1.00221.63 N -ATOM 12744 CA MET A1597 -54.818 26.254 4.203 1.00220.99 C -ATOM 12745 C MET A1597 -55.981 27.118 3.734 1.00219.83 C -ATOM 12746 O MET A1597 -56.782 26.653 2.914 1.00216.24 O -ATOM 12747 CB MET A1597 -55.355 24.999 4.893 1.00215.51 C -ATOM 12748 CG MET A1597 -54.370 23.847 4.881 1.00206.42 C -ATOM 12749 SD MET A1597 -53.659 23.576 3.242 1.00240.19 S -ATOM 12750 CE MET A1597 -55.022 22.787 2.387 1.00214.71 C -ATOM 12751 N GLU A1598 -56.098 28.352 4.226 1.00215.95 N -ATOM 12752 CA GLU A1598 -57.108 29.270 3.715 1.00212.03 C -ATOM 12753 C GLU A1598 -56.614 30.052 2.504 1.00215.34 C -ATOM 12754 O GLU A1598 -57.421 30.438 1.651 1.00210.36 O -ATOM 12755 CB GLU A1598 -57.545 30.235 4.821 1.00206.28 C -ATOM 12756 CG GLU A1598 -58.688 31.161 4.438 1.00199.51 C -ATOM 12757 CD GLU A1598 -59.079 32.102 5.560 1.00198.65 C -ATOM 12758 OE1 GLU A1598 -58.460 32.031 6.643 1.00197.60 O -ATOM 12759 OE2 GLU A1598 -60.007 32.913 5.359 1.00198.97 O -ATOM 12760 N MET A1599 -55.305 30.279 2.405 1.00218.59 N -ATOM 12761 CA MET A1599 -54.745 31.022 1.285 1.00217.61 C -ATOM 12762 C MET A1599 -54.963 30.279 -0.029 1.00214.53 C -ATOM 12763 O MET A1599 -55.107 29.053 -0.062 1.00211.87 O -ATOM 12764 CB MET A1599 -53.246 31.255 1.492 1.00221.02 C -ATOM 12765 CG MET A1599 -52.890 32.395 2.433 1.00219.58 C -ATOM 12766 SD MET A1599 -51.101 32.598 2.591 1.00208.49 S -ATOM 12767 CE MET A1599 -50.998 34.242 3.292 1.00192.28 C -ATOM 12768 N GLU A1600 -54.985 31.039 -1.122 1.00216.98 N -ATOM 12769 CA GLU A1600 -54.982 30.435 -2.444 1.00212.29 C -ATOM 12770 C GLU A1600 -53.643 29.753 -2.701 1.00209.13 C -ATOM 12771 O GLU A1600 -52.654 29.982 -2.000 1.00217.01 O -ATOM 12772 CB GLU A1600 -55.261 31.483 -3.522 1.00212.18 C -ATOM 12773 CG GLU A1600 -56.663 32.057 -3.464 1.00203.32 C -ATOM 12774 CD GLU A1600 -57.729 30.992 -3.623 1.00203.43 C -ATOM 12775 OE1 GLU A1600 -57.553 30.096 -4.476 1.00198.57 O -ATOM 12776 OE2 GLU A1600 -58.737 31.044 -2.887 1.00212.61 O -ATOM 12777 N ASP A1601 -53.621 28.901 -3.725 1.00199.79 N -ATOM 12778 CA ASP A1601 -52.467 28.031 -3.927 1.00201.43 C -ATOM 12779 C ASP A1601 -51.212 28.830 -4.259 1.00216.72 C -ATOM 12780 O ASP A1601 -50.144 28.586 -3.690 1.00218.19 O -ATOM 12781 CB ASP A1601 -52.763 27.005 -5.020 1.00187.54 C -ATOM 12782 CG ASP A1601 -53.229 25.675 -4.459 1.00169.95 C -ATOM 12783 OD1 ASP A1601 -53.837 25.667 -3.370 1.00174.15 O -ATOM 12784 OD2 ASP A1601 -52.967 24.633 -5.096 1.00157.33 O -ATOM 12785 N GLU A1602 -51.323 29.801 -5.168 1.00241.04 N -ATOM 12786 CA GLU A1602 -50.129 30.492 -5.651 1.00240.66 C -ATOM 12787 C GLU A1602 -49.577 31.483 -4.630 1.00245.98 C -ATOM 12788 O GLU A1602 -48.355 31.600 -4.480 1.00245.72 O -ATOM 12789 CB GLU A1602 -50.425 31.191 -6.977 1.00248.48 C -ATOM 12790 CG GLU A1602 -50.449 30.244 -8.162 1.00254.84 C -ATOM 12791 CD GLU A1602 -50.534 30.972 -9.481 1.00265.40 C -ATOM 12792 OE1 GLU A1602 -50.759 32.201 -9.469 1.00268.62 O -ATOM 12793 OE2 GLU A1602 -50.370 30.317 -10.531 1.00269.88 O -ATOM 12794 N GLU A1603 -50.450 32.200 -3.918 1.00250.87 N -ATOM 12795 CA GLU A1603 -49.971 33.123 -2.891 1.00249.37 C -ATOM 12796 C GLU A1603 -49.304 32.384 -1.739 1.00241.80 C -ATOM 12797 O GLU A1603 -48.342 32.892 -1.151 1.00236.53 O -ATOM 12798 CB GLU A1603 -51.121 33.991 -2.377 1.00245.14 C -ATOM 12799 CG GLU A1603 -52.322 33.216 -1.851 1.00238.14 C -ATOM 12800 CD GLU A1603 -53.434 34.128 -1.370 1.00240.16 C -ATOM 12801 OE1 GLU A1603 -53.193 35.348 -1.254 1.00244.15 O -ATOM 12802 OE2 GLU A1603 -54.547 33.624 -1.111 1.00242.81 O -ATOM 12803 N ARG A1604 -49.784 31.183 -1.414 1.00232.21 N -ATOM 12804 CA ARG A1604 -49.126 30.378 -0.390 1.00233.77 C -ATOM 12805 C ARG A1604 -47.810 29.811 -0.908 1.00234.60 C -ATOM 12806 O ARG A1604 -46.783 29.876 -0.222 1.00235.14 O -ATOM 12807 CB ARG A1604 -50.061 29.259 0.075 1.00228.82 C -ATOM 12808 CG ARG A1604 -49.394 27.912 0.300 1.00228.22 C -ATOM 12809 CD ARG A1604 -50.428 26.793 0.329 1.00228.85 C -ATOM 12810 NE ARG A1604 -49.817 25.477 0.185 1.00228.04 N -ATOM 12811 CZ ARG A1604 -50.491 24.335 0.169 1.00225.88 C -ATOM 12812 NH1 ARG A1604 -51.808 24.307 0.297 1.00224.73 N -ATOM 12813 NH2 ARG A1604 -49.827 23.192 0.021 1.00211.96 N -ATOM 12814 N ASN A1605 -47.820 29.269 -2.132 1.00237.26 N -ATOM 12815 CA ASN A1605 -46.603 28.716 -2.721 1.00228.78 C -ATOM 12816 C ASN A1605 -45.525 29.783 -2.860 1.00233.18 C -ATOM 12817 O ASN A1605 -44.335 29.502 -2.675 1.00232.27 O -ATOM 12818 CB ASN A1605 -46.913 28.086 -4.082 1.00212.28 C -ATOM 12819 CG ASN A1605 -47.793 26.848 -3.975 1.00206.67 C -ATOM 12820 OD1 ASN A1605 -47.689 26.076 -3.021 1.00207.46 O -ATOM 12821 ND2 ASN A1605 -48.666 26.656 -4.959 1.00199.07 N -ATOM 12822 N ALA A1606 -45.921 31.016 -3.191 1.00240.57 N -ATOM 12823 CA ALA A1606 -44.963 32.118 -3.198 1.00242.86 C -ATOM 12824 C ALA A1606 -44.515 32.461 -1.783 1.00242.71 C -ATOM 12825 O ALA A1606 -43.333 32.739 -1.550 1.00244.94 O -ATOM 12826 CB ALA A1606 -45.569 33.343 -3.883 1.00250.09 C -ATOM 12827 N LEU A1607 -45.448 32.447 -0.823 1.00233.63 N -ATOM 12828 CA LEU A1607 -45.076 32.641 0.574 1.00221.59 C -ATOM 12829 C LEU A1607 -44.197 31.503 1.075 1.00227.43 C -ATOM 12830 O LEU A1607 -43.345 31.714 1.947 1.00212.94 O -ATOM 12831 CB LEU A1607 -46.328 32.767 1.444 1.00206.68 C -ATOM 12832 CG LEU A1607 -46.101 33.113 2.919 1.00185.52 C -ATOM 12833 CD1 LEU A1607 -45.578 34.534 3.065 1.00173.84 C -ATOM 12834 CD2 LEU A1607 -47.372 32.916 3.731 1.00177.97 C -ATOM 12835 N LEU A1608 -44.382 30.296 0.536 1.00271.78 N -ATOM 12836 CA LEU A1608 -43.508 29.184 0.893 1.00244.42 C -ATOM 12837 C LEU A1608 -42.076 29.457 0.448 1.00229.79 C -ATOM 12838 O LEU A1608 -41.141 29.397 1.255 1.00226.35 O -ATOM 12839 CB LEU A1608 -44.028 27.884 0.277 1.00245.69 C -ATOM 12840 CG LEU A1608 -45.336 27.324 0.843 1.00264.35 C -ATOM 12841 CD1 LEU A1608 -45.901 26.229 -0.051 1.00282.74 C -ATOM 12842 CD2 LEU A1608 -45.140 26.807 2.261 1.00244.02 C -ATOM 12843 N GLN A1609 -41.892 29.792 -0.831 1.00238.81 N -ATOM 12844 CA GLN A1609 -40.565 29.916 -1.432 1.00229.86 C -ATOM 12845 C GLN A1609 -39.761 28.640 -1.182 1.00225.80 C -ATOM 12846 O GLN A1609 -38.647 28.662 -0.657 1.00222.68 O -ATOM 12847 CB GLN A1609 -39.837 31.162 -0.908 1.00229.19 C -ATOM 12848 CG GLN A1609 -38.571 31.543 -1.674 1.00233.14 C -ATOM 12849 CD GLN A1609 -38.829 31.810 -3.145 1.00233.47 C -ATOM 12850 OE1 GLN A1609 -39.690 32.616 -3.501 1.00246.47 O -ATOM 12851 NE2 GLN A1609 -38.083 31.130 -4.010 1.00233.96 N -ATOM 12852 N LEU A1610 -40.360 27.508 -1.549 1.00222.91 N -ATOM 12853 CA LEU A1610 -39.812 26.189 -1.267 1.00217.18 C -ATOM 12854 C LEU A1610 -39.836 25.344 -2.536 1.00211.29 C -ATOM 12855 O LEU A1610 -40.430 25.721 -3.549 1.00213.24 O -ATOM 12856 CB LEU A1610 -40.596 25.494 -0.143 1.00219.15 C -ATOM 12857 CG LEU A1610 -40.652 26.237 1.195 1.00221.55 C -ATOM 12858 CD1 LEU A1610 -41.580 25.534 2.175 1.00217.46 C -ATOM 12859 CD2 LEU A1610 -39.258 26.400 1.789 1.00214.67 C -ATOM 12860 N THR A1611 -39.176 24.186 -2.477 1.00215.01 N -ATOM 12861 CA THR A1611 -39.101 23.309 -3.636 1.00218.42 C -ATOM 12862 C THR A1611 -40.411 22.541 -3.807 1.00229.06 C -ATOM 12863 O THR A1611 -41.281 22.535 -2.932 1.00228.35 O -ATOM 12864 CB THR A1611 -37.918 22.341 -3.514 1.00211.90 C -ATOM 12865 OG1 THR A1611 -37.643 21.746 -4.791 1.00221.55 O -ATOM 12866 CG2 THR A1611 -38.214 21.245 -2.503 1.00207.67 C -ATOM 12867 N ASP A1612 -40.538 21.881 -4.963 1.00259.63 N -ATOM 12868 CA ASP A1612 -41.785 21.203 -5.309 1.00274.49 C -ATOM 12869 C ASP A1612 -42.020 19.971 -4.448 1.00291.03 C -ATOM 12870 O ASP A1612 -43.172 19.573 -4.240 1.00300.10 O -ATOM 12871 CB ASP A1612 -41.784 20.817 -6.788 1.00261.46 C -ATOM 12872 CG ASP A1612 -43.129 20.292 -7.252 1.00267.04 C -ATOM 12873 OD1 ASP A1612 -44.118 21.050 -7.163 1.00266.65 O -ATOM 12874 OD2 ASP A1612 -43.203 19.128 -7.700 1.00272.27 O -ATOM 12875 N SER A1613 -40.951 19.343 -3.956 1.00240.65 N -ATOM 12876 CA SER A1613 -41.122 18.250 -3.009 1.00231.22 C -ATOM 12877 C SER A1613 -41.445 18.770 -1.614 1.00233.34 C -ATOM 12878 O SER A1613 -42.083 18.064 -0.825 1.00232.50 O -ATOM 12879 CB SER A1613 -39.870 17.371 -2.978 1.00210.08 C -ATOM 12880 OG SER A1613 -38.747 18.086 -2.500 1.00202.48 O -ATOM 12881 N GLN A1614 -41.030 20.000 -1.296 1.00219.09 N -ATOM 12882 CA GLN A1614 -41.371 20.582 -0.001 1.00214.15 C -ATOM 12883 C GLN A1614 -42.855 20.924 0.073 1.00218.81 C -ATOM 12884 O GLN A1614 -43.510 20.649 1.085 1.00213.48 O -ATOM 12885 CB GLN A1614 -40.509 21.817 0.269 1.00206.98 C -ATOM 12886 CG GLN A1614 -39.168 21.518 0.951 1.00202.43 C -ATOM 12887 CD GLN A1614 -38.167 22.653 0.797 1.00199.80 C -ATOM 12888 OE1 GLN A1614 -38.252 23.443 -0.142 1.00205.60 O -ATOM 12889 NE2 GLN A1614 -37.215 22.737 1.719 1.00189.90 N -ATOM 12890 N ILE A1615 -43.411 21.507 -0.993 1.00226.61 N -ATOM 12891 CA ILE A1615 -44.836 21.829 -0.986 1.00223.40 C -ATOM 12892 C ILE A1615 -45.673 20.552 -0.956 1.00224.27 C -ATOM 12893 O ILE A1615 -46.723 20.496 -0.303 1.00213.89 O -ATOM 12894 CB ILE A1615 -45.190 22.739 -2.181 1.00224.40 C -ATOM 12895 CG1 ILE A1615 -45.091 21.994 -3.514 1.00230.75 C -ATOM 12896 CG2 ILE A1615 -44.246 23.928 -2.228 1.00220.69 C -ATOM 12897 CD1 ILE A1615 -46.428 21.581 -4.103 1.00224.51 C -ATOM 12898 N ALA A1616 -45.203 19.494 -1.626 1.00259.61 N -ATOM 12899 CA ALA A1616 -45.921 18.222 -1.610 1.00259.18 C -ATOM 12900 C ALA A1616 -45.905 17.592 -0.221 1.00253.29 C -ATOM 12901 O ALA A1616 -46.878 16.947 0.187 1.00252.73 O -ATOM 12902 CB ALA A1616 -45.320 17.265 -2.641 1.00260.33 C -ATOM 12903 N ASP A1617 -44.806 17.767 0.517 1.00259.59 N -ATOM 12904 CA ASP A1617 -44.713 17.255 1.880 1.00248.30 C -ATOM 12905 C ASP A1617 -45.422 18.152 2.887 1.00245.31 C -ATOM 12906 O ASP A1617 -45.802 17.682 3.965 1.00239.64 O -ATOM 12907 CB ASP A1617 -43.244 17.085 2.278 1.00238.04 C -ATOM 12908 CG ASP A1617 -42.549 15.992 1.489 1.00237.64 C -ATOM 12909 OD1 ASP A1617 -43.239 15.243 0.763 1.00246.77 O -ATOM 12910 OD2 ASP A1617 -41.309 15.883 1.594 1.00227.42 O -ATOM 12911 N VAL A1618 -45.608 19.430 2.561 1.00214.13 N -ATOM 12912 CA VAL A1618 -46.383 20.306 3.432 1.00194.03 C -ATOM 12913 C VAL A1618 -47.872 20.036 3.267 1.00182.35 C -ATOM 12914 O VAL A1618 -48.631 20.040 4.246 1.00175.84 O -ATOM 12915 CB VAL A1618 -46.025 21.779 3.156 1.00188.18 C -ATOM 12916 CG1 VAL A1618 -47.041 22.713 3.800 1.00175.20 C -ATOM 12917 CG2 VAL A1618 -44.624 22.080 3.669 1.00188.07 C -ATOM 12918 N ALA A1619 -48.308 19.769 2.037 1.00190.67 N -ATOM 12919 CA ALA A1619 -49.727 19.540 1.797 1.00177.57 C -ATOM 12920 C ALA A1619 -50.230 18.283 2.496 1.00171.55 C -ATOM 12921 O ALA A1619 -51.373 18.255 2.963 1.00166.40 O -ATOM 12922 CB ALA A1619 -50.000 19.460 0.296 1.00177.13 C -ATOM 12923 N ARG A1620 -49.402 17.239 2.589 1.00167.26 N -ATOM 12924 CA ARG A1620 -49.854 16.011 3.241 1.00164.03 C -ATOM 12925 C ARG A1620 -50.109 16.228 4.729 1.00163.19 C -ATOM 12926 O ARG A1620 -51.071 15.680 5.281 1.00160.86 O -ATOM 12927 CB ARG A1620 -48.840 14.883 3.021 1.00172.67 C -ATOM 12928 CG ARG A1620 -47.485 15.115 3.677 1.00188.83 C -ATOM 12929 CD ARG A1620 -46.438 14.104 3.221 1.00200.45 C -ATOM 12930 NE ARG A1620 -45.122 14.408 3.774 1.00208.44 N -ATOM 12931 CZ ARG A1620 -44.024 13.702 3.541 1.00202.18 C -ATOM 12932 NH1 ARG A1620 -44.044 12.626 2.770 1.00195.09 N -ATOM 12933 NH2 ARG A1620 -42.876 14.086 4.093 1.00203.13 N -ATOM 12934 N PHE A1621 -49.271 17.030 5.393 1.00175.78 N -ATOM 12935 CA PHE A1621 -49.503 17.324 6.803 1.00170.25 C -ATOM 12936 C PHE A1621 -50.659 18.293 6.989 1.00166.77 C -ATOM 12937 O PHE A1621 -51.370 18.219 7.999 1.00165.78 O -ATOM 12938 CB PHE A1621 -48.240 17.896 7.451 1.00168.45 C -ATOM 12939 CG PHE A1621 -48.304 17.958 8.952 1.00163.71 C -ATOM 12940 CD1 PHE A1621 -48.028 16.833 9.713 1.00158.11 C -ATOM 12941 CD2 PHE A1621 -48.635 19.137 9.601 1.00165.73 C -ATOM 12942 CE1 PHE A1621 -48.083 16.881 11.092 1.00156.31 C -ATOM 12943 CE2 PHE A1621 -48.691 19.189 10.982 1.00161.99 C -ATOM 12944 CZ PHE A1621 -48.416 18.059 11.726 1.00157.66 C -ATOM 12945 N CYS A1622 -50.855 19.213 6.040 1.00159.65 N -ATOM 12946 CA CYS A1622 -52.009 20.102 6.113 1.00158.36 C -ATOM 12947 C CYS A1622 -53.316 19.373 5.831 1.00154.51 C -ATOM 12948 O CYS A1622 -54.380 19.849 6.242 1.00153.31 O -ATOM 12949 CB CYS A1622 -51.844 21.271 5.141 1.00160.87 C -ATOM 12950 SG CYS A1622 -50.907 22.672 5.801 1.00168.38 S -ATOM 12951 N ASN A1623 -53.261 18.242 5.129 1.00147.34 N -ATOM 12952 CA ASN A1623 -54.452 17.439 4.881 1.00148.73 C -ATOM 12953 C ASN A1623 -54.717 16.442 6.001 1.00155.74 C -ATOM 12954 O ASN A1623 -55.875 16.226 6.372 1.00156.04 O -ATOM 12955 CB ASN A1623 -54.330 16.701 3.544 1.00149.78 C -ATOM 12956 CG ASN A1623 -54.331 17.645 2.354 1.00149.67 C -ATOM 12957 OD1 ASN A1623 -54.975 18.695 2.382 1.00145.56 O -ATOM 12958 ND2 ASN A1623 -53.606 17.276 1.302 1.00144.23 N -ATOM 12959 N ARG A1624 -53.669 15.830 6.556 1.00155.00 N -ATOM 12960 CA ARG A1624 -53.864 14.945 7.698 1.00156.46 C -ATOM 12961 C ARG A1624 -54.331 15.706 8.933 1.00154.38 C -ATOM 12962 O ARG A1624 -54.840 15.085 9.872 1.00155.46 O -ATOM 12963 CB ARG A1624 -52.573 14.184 8.009 1.00153.03 C -ATOM 12964 CG ARG A1624 -52.752 13.004 8.957 1.00150.58 C -ATOM 12965 CD ARG A1624 -53.728 11.985 8.392 1.00155.92 C -ATOM 12966 NE ARG A1624 -53.393 11.621 7.021 1.00160.72 N -ATOM 12967 CZ ARG A1624 -52.461 10.739 6.686 1.00160.17 C -ATOM 12968 NH1 ARG A1624 -51.741 10.114 7.603 1.00163.60 N -ATOM 12969 NH2 ARG A1624 -52.245 10.480 5.400 1.00159.55 N -ATOM 12970 N TYR A1625 -54.175 17.024 8.945 1.00154.22 N -ATOM 12971 CA TYR A1625 -54.629 17.860 10.047 1.00159.25 C -ATOM 12972 C TYR A1625 -56.127 17.668 10.268 1.00173.85 C -ATOM 12973 O TYR A1625 -56.915 17.896 9.338 1.00179.96 O -ATOM 12974 CB TYR A1625 -54.315 19.322 9.739 1.00157.49 C -ATOM 12975 CG TYR A1625 -54.082 20.188 10.955 1.00154.39 C -ATOM 12976 CD1 TYR A1625 -52.844 20.214 11.583 1.00148.97 C -ATOM 12977 CD2 TYR A1625 -55.094 20.990 11.467 1.00158.89 C -ATOM 12978 CE1 TYR A1625 -52.623 21.006 12.691 1.00147.57 C -ATOM 12979 CE2 TYR A1625 -54.882 21.786 12.575 1.00153.59 C -ATOM 12980 CZ TYR A1625 -53.646 21.790 13.183 1.00148.90 C -ATOM 12981 OH TYR A1625 -53.432 22.582 14.288 1.00146.78 O -ATOM 12982 N PRO A1626 -56.561 17.252 11.459 1.00190.79 N -ATOM 12983 CA PRO A1626 -57.990 16.986 11.669 1.00193.83 C -ATOM 12984 C PRO A1626 -58.809 18.267 11.594 1.00202.14 C -ATOM 12985 O PRO A1626 -58.489 19.267 12.241 1.00199.27 O -ATOM 12986 CB PRO A1626 -58.036 16.370 13.074 1.00185.22 C -ATOM 12987 CG PRO A1626 -56.640 15.900 13.336 1.00179.66 C -ATOM 12988 CD PRO A1626 -55.765 16.896 12.642 1.00180.81 C -ATOM 12989 N ASN A1627 -59.868 18.227 10.793 1.00201.92 N -ATOM 12990 CA ASN A1627 -60.812 19.333 10.662 1.00205.56 C -ATOM 12991 C ASN A1627 -62.165 18.821 11.145 1.00205.54 C -ATOM 12992 O ASN A1627 -62.903 18.182 10.387 1.00209.16 O -ATOM 12993 CB ASN A1627 -60.871 19.838 9.222 1.00208.71 C -ATOM 12994 CG ASN A1627 -61.250 21.304 9.134 1.00214.31 C -ATOM 12995 OD1 ASN A1627 -61.195 22.031 10.127 1.00215.69 O -ATOM 12996 ND2 ASN A1627 -61.632 21.747 7.942 1.00217.68 N -ATOM 12997 N ILE A1628 -62.485 19.092 12.408 1.00183.18 N -ATOM 12998 CA ILE A1628 -63.676 18.559 13.057 1.00173.26 C -ATOM 12999 C ILE A1628 -64.552 19.714 13.523 1.00175.80 C -ATOM 13000 O ILE A1628 -64.056 20.692 14.094 1.00172.96 O -ATOM 13001 CB ILE A1628 -63.314 17.638 14.244 1.00165.08 C -ATOM 13002 CG1 ILE A1628 -63.023 16.213 13.765 1.00167.90 C -ATOM 13003 CG2 ILE A1628 -64.423 17.623 15.286 1.00158.91 C -ATOM 13004 CD1 ILE A1628 -61.657 16.028 13.156 1.00175.67 C -ATOM 13005 N GLU A1629 -65.854 19.600 13.268 1.00173.18 N -ATOM 13006 CA GLU A1629 -66.853 20.483 13.851 1.00173.90 C -ATOM 13007 C GLU A1629 -67.610 19.725 14.934 1.00169.40 C -ATOM 13008 O GLU A1629 -67.877 18.526 14.799 1.00166.92 O -ATOM 13009 CB GLU A1629 -67.820 21.016 12.789 1.00175.54 C -ATOM 13010 CG GLU A1629 -68.839 22.028 13.312 1.00180.82 C -ATOM 13011 CD GLU A1629 -68.196 23.268 13.915 1.00182.92 C -ATOM 13012 OE1 GLU A1629 -67.077 23.632 13.493 1.00185.47 O -ATOM 13013 OE2 GLU A1629 -68.812 23.878 14.815 1.00183.76 O -ATOM 13014 N LEU A1630 -67.946 20.429 16.005 1.00156.01 N -ATOM 13015 CA LEU A1630 -68.499 19.837 17.212 1.00152.48 C -ATOM 13016 C LEU A1630 -70.003 20.075 17.276 1.00152.03 C -ATOM 13017 O LEU A1630 -70.500 21.110 16.825 1.00156.56 O -ATOM 13018 CB LEU A1630 -67.812 20.447 18.437 1.00150.70 C -ATOM 13019 CG LEU A1630 -68.081 19.962 19.857 1.00142.26 C -ATOM 13020 CD1 LEU A1630 -67.332 18.679 20.132 1.00127.70 C -ATOM 13021 CD2 LEU A1630 -67.655 21.043 20.827 1.00140.82 C -ATOM 13022 N SER A1631 -70.735 19.110 17.837 1.00151.88 N -ATOM 13023 CA SER A1631 -72.151 19.318 18.128 1.00141.57 C -ATOM 13024 C SER A1631 -72.445 18.803 19.527 1.00145.18 C -ATOM 13025 O SER A1631 -72.267 17.613 19.798 1.00151.39 O -ATOM 13026 CB SER A1631 -73.044 18.619 17.102 1.00135.84 C -ATOM 13027 OG SER A1631 -73.195 17.249 17.414 1.00140.38 O -ATOM 13028 N TYR A1632 -72.902 19.690 20.409 1.00136.10 N -ATOM 13029 CA TYR A1632 -73.173 19.332 21.796 1.00143.09 C -ATOM 13030 C TYR A1632 -74.593 19.729 22.171 1.00148.94 C -ATOM 13031 O TYR A1632 -75.037 20.840 21.861 1.00144.14 O -ATOM 13032 CB TYR A1632 -72.165 19.988 22.746 1.00137.11 C -ATOM 13033 CG TYR A1632 -72.294 21.491 22.895 1.00134.44 C -ATOM 13034 CD1 TYR A1632 -72.012 22.346 21.836 1.00136.07 C -ATOM 13035 CD2 TYR A1632 -72.674 22.055 24.108 1.00130.98 C -ATOM 13036 CE1 TYR A1632 -72.122 23.718 21.975 1.00136.46 C -ATOM 13037 CE2 TYR A1632 -72.785 23.424 24.257 1.00129.20 C -ATOM 13038 CZ TYR A1632 -72.508 24.250 23.189 1.00134.46 C -ATOM 13039 OH TYR A1632 -72.620 25.613 23.338 1.00138.67 O -ATOM 13040 N GLU A1633 -75.300 18.818 22.839 1.00153.35 N -ATOM 13041 CA GLU A1633 -76.662 19.077 23.288 1.00161.44 C -ATOM 13042 C GLU A1633 -76.847 18.576 24.712 1.00162.92 C -ATOM 13043 O GLU A1633 -76.491 17.436 25.024 1.00160.78 O -ATOM 13044 CB GLU A1633 -77.696 18.414 22.369 1.00163.17 C -ATOM 13045 CG GLU A1633 -79.125 18.513 22.895 1.00167.44 C -ATOM 13046 CD GLU A1633 -80.157 17.968 21.927 1.00167.39 C -ATOM 13047 OE1 GLU A1633 -79.761 17.426 20.873 1.00170.44 O -ATOM 13048 OE2 GLU A1633 -81.366 18.085 22.220 1.00164.62 O -ATOM 13049 N VAL A1634 -77.410 19.426 25.566 1.00160.93 N -ATOM 13050 CA VAL A1634 -77.803 19.035 26.915 1.00161.46 C -ATOM 13051 C VAL A1634 -79.209 18.445 26.829 1.00168.27 C -ATOM 13052 O VAL A1634 -80.189 19.170 26.634 1.00167.13 O -ATOM 13053 CB VAL A1634 -77.735 20.220 27.889 1.00162.68 C -ATOM 13054 CG1 VAL A1634 -78.257 21.498 27.234 1.00160.64 C -ATOM 13055 CG2 VAL A1634 -78.497 19.909 29.169 1.00160.30 C -ATOM 13056 N VAL A1635 -79.306 17.119 26.951 1.00177.11 N -ATOM 13057 CA VAL A1635 -80.582 16.435 26.776 1.00175.60 C -ATOM 13058 C VAL A1635 -81.532 16.832 27.896 1.00171.32 C -ATOM 13059 O VAL A1635 -81.168 16.806 29.079 1.00174.77 O -ATOM 13060 CB VAL A1635 -80.371 14.914 26.729 1.00175.60 C -ATOM 13061 CG1 VAL A1635 -81.676 14.179 27.001 1.00172.11 C -ATOM 13062 CG2 VAL A1635 -79.808 14.506 25.376 1.00174.39 C -ATOM 13063 N ASP A1636 -82.759 17.202 27.522 1.00171.76 N -ATOM 13064 CA ASP A1636 -83.781 17.655 28.463 1.00168.26 C -ATOM 13065 C ASP A1636 -83.275 18.848 29.276 1.00165.53 C -ATOM 13066 O ASP A1636 -83.259 18.837 30.508 1.00164.02 O -ATOM 13067 CB ASP A1636 -84.236 16.512 29.378 1.00168.02 C -ATOM 13068 CG ASP A1636 -85.722 16.238 29.268 1.00167.39 C -ATOM 13069 OD1 ASP A1636 -86.489 17.192 29.023 1.00164.64 O -ATOM 13070 OD2 ASP A1636 -86.122 15.066 29.427 1.00164.23 O -ATOM 13071 N LYS A1637 -82.846 19.882 28.550 1.00164.76 N -ATOM 13072 CA LYS A1637 -82.379 21.104 29.198 1.00164.76 C -ATOM 13073 C LYS A1637 -83.472 21.722 30.063 1.00167.12 C -ATOM 13074 O LYS A1637 -83.213 22.148 31.196 1.00165.67 O -ATOM 13075 CB LYS A1637 -81.894 22.097 28.140 1.00160.07 C -ATOM 13076 CG LYS A1637 -82.133 23.561 28.483 1.00160.81 C -ATOM 13077 CD LYS A1637 -81.223 24.053 29.599 1.00159.94 C -ATOM 13078 CE LYS A1637 -81.843 25.253 30.293 1.00167.66 C -ATOM 13079 NZ LYS A1637 -83.214 24.940 30.792 1.00166.39 N -ATOM 13080 N ASP A1638 -84.703 21.773 29.551 1.00166.39 N -ATOM 13081 CA ASP A1638 -85.814 22.340 30.307 1.00166.57 C -ATOM 13082 C ASP A1638 -86.146 21.533 31.553 1.00163.99 C -ATOM 13083 O ASP A1638 -86.902 22.019 32.403 1.00157.68 O -ATOM 13084 CB ASP A1638 -87.051 22.435 29.415 1.00167.72 C -ATOM 13085 CG ASP A1638 -86.722 22.919 28.023 1.00168.32 C -ATOM 13086 OD1 ASP A1638 -85.975 23.913 27.906 1.00168.19 O -ATOM 13087 OD2 ASP A1638 -87.193 22.292 27.050 1.00172.84 O -ATOM 13088 N SER A1639 -85.595 20.326 31.683 1.00165.42 N -ATOM 13089 CA SER A1639 -85.924 19.414 32.771 1.00163.10 C -ATOM 13090 C SER A1639 -84.739 19.206 33.703 1.00166.11 C -ATOM 13091 O SER A1639 -84.304 18.070 33.920 1.00167.53 O -ATOM 13092 CB SER A1639 -86.371 18.065 32.214 1.00165.22 C -ATOM 13093 OG SER A1639 -86.612 17.169 33.282 1.00163.62 O -ATOM 13094 N ILE A1640 -84.217 20.286 34.272 1.00168.00 N -ATOM 13095 CA ILE A1640 -82.998 20.223 35.066 1.00163.37 C -ATOM 13096 C ILE A1640 -83.204 20.992 36.363 1.00150.86 C -ATOM 13097 O ILE A1640 -83.597 22.164 36.343 1.00154.64 O -ATOM 13098 CB ILE A1640 -81.787 20.780 34.293 1.00160.76 C -ATOM 13099 CG1 ILE A1640 -81.455 19.896 33.089 1.00159.47 C -ATOM 13100 CG2 ILE A1640 -80.578 20.906 35.209 1.00154.76 C -ATOM 13101 CD1 ILE A1640 -80.335 20.446 32.236 1.00161.43 C -ATOM 13102 N ARG A1641 -82.929 20.334 37.486 1.00146.65 N -ATOM 13103 CA ARG A1641 -82.911 20.987 38.787 1.00143.04 C -ATOM 13104 C ARG A1641 -81.790 20.354 39.605 1.00140.74 C -ATOM 13105 O ARG A1641 -81.017 19.533 39.101 1.00147.84 O -ATOM 13106 CB ARG A1641 -84.275 20.881 39.481 1.00140.44 C -ATOM 13107 CG ARG A1641 -84.753 22.185 40.112 1.00135.84 C -ATOM 13108 CD ARG A1641 -85.956 21.963 41.016 1.00128.54 C -ATOM 13109 NE ARG A1641 -85.647 21.033 42.095 1.00130.10 N -ATOM 13110 CZ ARG A1641 -85.025 21.367 43.217 1.00128.12 C -ATOM 13111 NH1 ARG A1641 -84.634 22.611 43.447 1.00123.07 N -ATOM 13112 NH2 ARG A1641 -84.787 20.431 44.131 1.00125.19 N -ATOM 13113 N SER A1642 -81.707 20.726 40.881 1.00131.78 N -ATOM 13114 CA SER A1642 -80.602 20.276 41.720 1.00138.35 C -ATOM 13115 C SER A1642 -80.634 18.764 41.920 1.00137.60 C -ATOM 13116 O SER A1642 -81.690 18.172 42.158 1.00143.86 O -ATOM 13117 CB SER A1642 -80.645 20.981 43.077 1.00140.62 C -ATOM 13118 OG SER A1642 -79.617 20.508 43.933 1.00137.01 O -ATOM 13119 N GLY A1643 -79.457 18.141 41.826 1.00144.39 N -ATOM 13120 CA GLY A1643 -79.301 16.729 42.105 1.00141.76 C -ATOM 13121 C GLY A1643 -79.643 15.790 40.969 1.00144.18 C -ATOM 13122 O GLY A1643 -79.304 14.602 41.049 1.00128.38 O -ATOM 13123 N GLY A1644 -80.295 16.273 39.915 1.00164.44 N -ATOM 13124 CA GLY A1644 -80.706 15.424 38.822 1.00169.84 C -ATOM 13125 C GLY A1644 -79.584 15.121 37.849 1.00170.09 C -ATOM 13126 O GLY A1644 -78.729 15.967 37.565 1.00167.29 O -ATOM 13127 N PRO A1645 -79.550 13.888 37.347 1.00142.62 N -ATOM 13128 CA PRO A1645 -78.587 13.541 36.295 1.00139.22 C -ATOM 13129 C PRO A1645 -78.705 14.477 35.101 1.00144.03 C -ATOM 13130 O PRO A1645 -79.805 14.773 34.625 1.00144.08 O -ATOM 13131 CB PRO A1645 -78.972 12.106 35.918 1.00138.95 C -ATOM 13132 CG PRO A1645 -79.810 11.584 37.041 1.00139.14 C -ATOM 13133 CD PRO A1645 -80.133 12.700 37.990 1.00145.24 C -ATOM 13134 N VAL A1646 -77.557 14.950 34.623 1.00140.12 N -ATOM 13135 CA VAL A1646 -77.465 15.806 33.445 1.00134.33 C -ATOM 13136 C VAL A1646 -76.656 15.063 32.394 1.00128.19 C -ATOM 13137 O VAL A1646 -75.572 14.547 32.691 1.00134.21 O -ATOM 13138 CB VAL A1646 -76.822 17.166 33.771 1.00123.93 C -ATOM 13139 CG1 VAL A1646 -76.843 18.069 32.543 1.00123.65 C -ATOM 13140 CG2 VAL A1646 -77.538 17.823 34.941 1.00130.81 C -ATOM 13141 N VAL A1647 -77.179 15.006 31.173 1.00134.03 N -ATOM 13142 CA VAL A1647 -76.592 14.201 30.109 1.00138.78 C -ATOM 13143 C VAL A1647 -76.287 15.114 28.929 1.00148.00 C -ATOM 13144 O VAL A1647 -77.205 15.607 28.261 1.00153.52 O -ATOM 13145 CB VAL A1647 -77.510 13.046 29.688 1.00142.15 C -ATOM 13146 CG1 VAL A1647 -76.753 12.077 28.807 1.00141.73 C -ATOM 13147 CG2 VAL A1647 -78.070 12.332 30.911 1.00141.13 C -ATOM 13148 N VAL A1648 -75.002 15.319 28.657 1.00156.31 N -ATOM 13149 CA VAL A1648 -74.549 16.073 27.494 1.00157.90 C -ATOM 13150 C VAL A1648 -74.103 15.078 26.430 1.00164.52 C -ATOM 13151 O VAL A1648 -73.246 14.224 26.686 1.00160.37 O -ATOM 13152 CB VAL A1648 -73.412 17.042 27.853 1.00142.74 C -ATOM 13153 CG1 VAL A1648 -73.001 17.846 26.629 1.00145.61 C -ATOM 13154 CG2 VAL A1648 -73.836 17.966 28.982 1.00137.35 C -ATOM 13155 N LEU A1649 -74.684 15.184 25.239 1.00184.99 N -ATOM 13156 CA LEU A1649 -74.320 14.343 24.109 1.00187.17 C -ATOM 13157 C LEU A1649 -73.481 15.140 23.120 1.00186.59 C -ATOM 13158 O LEU A1649 -73.769 16.310 22.843 1.00187.37 O -ATOM 13159 CB LEU A1649 -75.558 13.776 23.407 1.00192.15 C -ATOM 13160 CG LEU A1649 -76.087 12.444 23.946 1.00190.88 C -ATOM 13161 CD1 LEU A1649 -76.704 12.633 25.315 1.00187.50 C -ATOM 13162 CD2 LEU A1649 -77.085 11.808 22.986 1.00194.90 C -ATOM 13163 N VAL A1650 -72.445 14.492 22.591 1.00164.01 N -ATOM 13164 CA VAL A1650 -71.477 15.117 21.700 1.00160.84 C -ATOM 13165 C VAL A1650 -71.370 14.285 20.428 1.00160.49 C -ATOM 13166 O VAL A1650 -71.372 13.050 20.474 1.00163.03 O -ATOM 13167 CB VAL A1650 -70.098 15.263 22.382 1.00153.56 C -ATOM 13168 CG1 VAL A1650 -69.062 15.784 21.402 1.00148.97 C -ATOM 13169 CG2 VAL A1650 -70.198 16.184 23.590 1.00152.75 C -ATOM 13170 N GLN A1651 -71.297 14.967 19.289 1.00151.02 N -ATOM 13171 CA GLN A1651 -71.156 14.314 17.998 1.00146.00 C -ATOM 13172 C GLN A1651 -70.098 15.029 17.168 1.00143.62 C -ATOM 13173 O GLN A1651 -69.960 16.261 17.214 1.00142.41 O -ATOM 13174 CB GLN A1651 -72.493 14.263 17.242 1.00155.60 C -ATOM 13175 CG GLN A1651 -73.565 13.432 17.942 1.00157.27 C -ATOM 13176 CD GLN A1651 -74.921 13.527 17.267 1.00160.63 C -ATOM 13177 OE1 GLN A1651 -75.172 14.436 16.476 1.00159.52 O -ATOM 13178 NE2 GLN A1651 -75.804 12.584 17.578 1.00168.91 N -ATOM 13179 N LEU A1652 -69.358 14.222 16.402 1.00144.00 N -ATOM 13180 CA LEU A1652 -68.182 14.650 15.660 1.00147.74 C -ATOM 13181 C LEU A1652 -68.214 14.069 14.256 1.00150.90 C -ATOM 13182 O LEU A1652 -68.535 12.888 14.069 1.00151.57 O -ATOM 13183 CB LEU A1652 -66.892 14.199 16.353 1.00145.43 C -ATOM 13184 CG LEU A1652 -66.748 14.539 17.833 1.00139.43 C -ATOM 13185 CD1 LEU A1652 -65.619 13.738 18.457 1.00138.70 C -ATOM 13186 CD2 LEU A1652 -66.505 16.022 17.987 1.00135.70 C -ATOM 13187 N GLU A1653 -67.851 14.907 13.283 1.00155.09 N -ATOM 13188 CA GLU A1653 -67.733 14.533 11.882 1.00156.45 C -ATOM 13189 C GLU A1653 -66.317 14.820 11.406 1.00163.03 C -ATOM 13190 O GLU A1653 -65.745 15.864 11.735 1.00168.33 O -ATOM 13191 CB GLU A1653 -68.721 15.310 11.006 1.00160.67 C -ATOM 13192 CG GLU A1653 -70.170 15.279 11.462 1.00149.72 C -ATOM 13193 CD GLU A1653 -71.041 16.227 10.653 1.00141.80 C -ATOM 13194 OE1 GLU A1653 -70.480 17.144 10.016 1.00134.87 O -ATOM 13195 OE2 GLU A1653 -72.279 16.058 10.647 1.00150.96 O -ATOM 13196 N ARG A1654 -65.762 13.898 10.624 1.00177.66 N -ATOM 13197 CA ARG A1654 -64.483 14.091 9.951 1.00184.08 C -ATOM 13198 C ARG A1654 -64.715 13.961 8.453 1.00189.79 C -ATOM 13199 O ARG A1654 -65.202 12.925 7.986 1.00192.28 O -ATOM 13200 CB ARG A1654 -63.443 13.080 10.437 1.00175.84 C -ATOM 13201 CG ARG A1654 -62.074 13.232 9.801 1.00176.30 C -ATOM 13202 CD ARG A1654 -61.135 12.155 10.304 1.00177.73 C -ATOM 13203 NE ARG A1654 -60.861 12.311 11.728 1.00179.25 N -ATOM 13204 CZ ARG A1654 -59.845 13.000 12.234 1.00176.79 C -ATOM 13205 NH1 ARG A1654 -58.971 13.621 11.457 1.00181.87 N -ATOM 13206 NH2 ARG A1654 -59.703 13.065 13.554 1.00168.77 N -ATOM 13207 N GLU A1655 -64.374 15.017 7.708 1.00182.13 N -ATOM 13208 CA GLU A1655 -64.664 15.059 6.277 1.00179.31 C -ATOM 13209 C GLU A1655 -63.976 13.917 5.540 1.00178.02 C -ATOM 13210 O GLU A1655 -64.607 13.194 4.760 1.00178.55 O -ATOM 13211 CB GLU A1655 -64.234 16.408 5.697 1.00179.04 C -ATOM 13212 CG GLU A1655 -64.628 17.606 6.550 1.00178.43 C -ATOM 13213 CD GLU A1655 -66.124 17.698 6.781 1.00179.95 C -ATOM 13214 OE1 GLU A1655 -66.860 18.036 5.829 1.00178.87 O -ATOM 13215 OE2 GLU A1655 -66.562 17.428 7.918 1.00179.42 O -ATOM 13216 N GLU A1656 -62.681 13.738 5.774 1.00176.10 N -ATOM 13217 CA GLU A1656 -61.926 12.675 5.133 1.00175.87 C -ATOM 13218 C GLU A1656 -61.990 11.396 5.960 1.00178.94 C -ATOM 13219 O GLU A1656 -62.294 11.411 7.154 1.00178.98 O -ATOM 13220 CB GLU A1656 -60.470 13.095 4.931 1.00175.86 C -ATOM 13221 CG GLU A1656 -60.295 14.316 4.047 1.00173.02 C -ATOM 13222 CD GLU A1656 -58.845 14.743 3.930 1.00171.23 C -ATOM 13223 OE1 GLU A1656 -58.021 14.276 4.746 1.00178.19 O -ATOM 13224 OE2 GLU A1656 -58.527 15.542 3.024 1.00161.70 O -ATOM 13225 N GLU A1657 -61.693 10.279 5.303 1.00180.97 N -ATOM 13226 CA GLU A1657 -61.684 8.980 5.955 1.00180.08 C -ATOM 13227 C GLU A1657 -60.315 8.746 6.593 1.00185.55 C -ATOM 13228 O GLU A1657 -59.485 9.655 6.684 1.00183.84 O -ATOM 13229 CB GLU A1657 -62.053 7.887 4.953 1.00179.77 C -ATOM 13230 CG GLU A1657 -61.187 7.866 3.702 1.00191.62 C -ATOM 13231 CD GLU A1657 -61.656 6.843 2.684 1.00205.49 C -ATOM 13232 OE1 GLU A1657 -62.550 6.038 3.021 1.00204.19 O -ATOM 13233 OE2 GLU A1657 -61.135 6.847 1.548 1.00215.00 O -ATOM 13234 N VAL A1658 -60.065 7.520 7.047 1.00177.39 N -ATOM 13235 CA VAL A1658 -58.779 7.174 7.639 1.00170.93 C -ATOM 13236 C VAL A1658 -57.732 7.116 6.529 1.00174.21 C -ATOM 13237 O VAL A1658 -57.444 6.052 5.969 1.00174.11 O -ATOM 13238 CB VAL A1658 -58.875 5.856 8.439 1.00163.35 C -ATOM 13239 CG1 VAL A1658 -59.569 4.757 7.628 1.00158.67 C -ATOM 13240 CG2 VAL A1658 -57.505 5.416 8.950 1.00163.08 C -ATOM 13241 N THR A1659 -57.171 8.279 6.185 1.00172.20 N -ATOM 13242 CA THR A1659 -56.169 8.330 5.124 1.00172.53 C -ATOM 13243 C THR A1659 -54.874 7.652 5.555 1.00173.81 C -ATOM 13244 O THR A1659 -54.232 6.962 4.755 1.00176.65 O -ATOM 13245 CB THR A1659 -55.905 9.781 4.718 1.00168.78 C -ATOM 13246 OG1 THR A1659 -57.144 10.420 4.383 1.00172.36 O -ATOM 13247 CG2 THR A1659 -54.973 9.839 3.516 1.00163.70 C -ATOM 13248 N GLY A1660 -54.478 7.834 6.812 1.00179.84 N -ATOM 13249 CA GLY A1660 -53.294 7.202 7.339 1.00172.89 C -ATOM 13250 C GLY A1660 -53.125 7.455 8.823 1.00169.35 C -ATOM 13251 O GLY A1660 -53.957 8.103 9.466 1.00169.77 O -ATOM 13252 N PRO A1661 -52.034 6.948 9.398 1.00172.73 N -ATOM 13253 CA PRO A1661 -51.802 7.144 10.835 1.00169.10 C -ATOM 13254 C PRO A1661 -51.411 8.574 11.163 1.00165.54 C -ATOM 13255 O PRO A1661 -51.290 9.424 10.274 1.00159.78 O -ATOM 13256 CB PRO A1661 -50.663 6.163 11.143 1.00168.84 C -ATOM 13257 CG PRO A1661 -49.933 6.030 9.849 1.00168.71 C -ATOM 13258 CD PRO A1661 -50.983 6.127 8.772 1.00169.33 C -ATOM 13259 N VAL A1662 -51.212 8.847 12.452 1.00173.45 N -ATOM 13260 CA VAL A1662 -50.806 10.181 12.872 1.00168.98 C -ATOM 13261 C VAL A1662 -49.402 10.466 12.360 1.00166.09 C -ATOM 13262 O VAL A1662 -48.487 9.646 12.508 1.00165.96 O -ATOM 13263 CB VAL A1662 -50.896 10.307 14.400 1.00165.16 C -ATOM 13264 CG1 VAL A1662 -49.848 11.280 14.923 1.00159.65 C -ATOM 13265 CG2 VAL A1662 -52.289 10.762 14.798 1.00160.52 C -ATOM 13266 N ILE A1663 -49.230 11.630 11.741 1.00156.18 N -ATOM 13267 CA ILE A1663 -47.955 12.019 11.154 1.00144.31 C -ATOM 13268 C ILE A1663 -47.110 12.679 12.236 1.00145.54 C -ATOM 13269 O ILE A1663 -47.415 13.786 12.690 1.00145.96 O -ATOM 13270 CB ILE A1663 -48.151 12.952 9.955 1.00145.45 C -ATOM 13271 CG1 ILE A1663 -48.932 12.240 8.850 1.00147.48 C -ATOM 13272 CG2 ILE A1663 -46.808 13.439 9.446 1.00149.75 C -ATOM 13273 CD1 ILE A1663 -48.295 10.942 8.391 1.00137.60 C -ATOM 13274 N ALA A1664 -46.035 12.000 12.635 1.00153.83 N -ATOM 13275 CA ALA A1664 -45.102 12.532 13.628 1.00156.72 C -ATOM 13276 C ALA A1664 -43.715 11.970 13.363 1.00151.80 C -ATOM 13277 O ALA A1664 -43.361 10.900 13.871 1.00146.35 O -ATOM 13278 CB ALA A1664 -45.554 12.185 15.045 1.00150.75 C -ATOM 13279 N PRO A1665 -42.902 12.653 12.549 1.00149.65 N -ATOM 13280 CA PRO A1665 -41.566 12.112 12.251 1.00150.04 C -ATOM 13281 C PRO A1665 -40.669 12.007 13.471 1.00147.92 C -ATOM 13282 O PRO A1665 -39.855 11.079 13.551 1.00143.78 O -ATOM 13283 CB PRO A1665 -41.004 13.109 11.226 1.00148.31 C -ATOM 13284 CG PRO A1665 -42.186 13.789 10.651 1.00153.15 C -ATOM 13285 CD PRO A1665 -43.181 13.875 11.775 1.00153.99 C -ATOM 13286 N LEU A1666 -40.783 12.935 14.418 1.00148.74 N -ATOM 13287 CA LEU A1666 -39.980 12.910 15.632 1.00137.98 C -ATOM 13288 C LEU A1666 -40.522 11.942 16.680 1.00139.33 C -ATOM 13289 O LEU A1666 -39.990 11.898 17.794 1.00135.35 O -ATOM 13290 CB LEU A1666 -39.879 14.320 16.220 1.00133.11 C -ATOM 13291 CG LEU A1666 -39.377 15.405 15.262 1.00124.03 C -ATOM 13292 CD1 LEU A1666 -40.485 16.389 14.926 1.00135.58 C -ATOM 13293 CD2 LEU A1666 -38.178 16.132 15.843 1.00125.09 C -ATOM 13294 N PHE A1667 -41.564 11.176 16.354 1.00138.20 N -ATOM 13295 CA PHE A1667 -42.070 10.137 17.237 1.00133.14 C -ATOM 13296 C PHE A1667 -41.851 8.775 16.601 1.00140.43 C -ATOM 13297 O PHE A1667 -42.245 8.568 15.445 1.00148.50 O -ATOM 13298 CB PHE A1667 -43.556 10.344 17.531 1.00133.69 C -ATOM 13299 CG PHE A1667 -43.927 10.078 18.958 1.00132.30 C -ATOM 13300 CD1 PHE A1667 -43.802 11.073 19.911 1.00125.54 C -ATOM 13301 CD2 PHE A1667 -44.388 8.832 19.351 1.00131.08 C -ATOM 13302 CE1 PHE A1667 -44.136 10.836 21.228 1.00115.03 C -ATOM 13303 CE2 PHE A1667 -44.724 8.589 20.670 1.00118.09 C -ATOM 13304 CZ PHE A1667 -44.596 9.593 21.608 1.00115.69 C -ATOM 13305 N PRO A1668 -41.241 7.826 17.316 1.00142.98 N -ATOM 13306 CA PRO A1668 -40.818 6.581 16.652 1.00150.85 C -ATOM 13307 C PRO A1668 -41.976 5.691 16.250 1.00152.58 C -ATOM 13308 O PRO A1668 -41.980 5.149 15.137 1.00157.18 O -ATOM 13309 CB PRO A1668 -39.925 5.904 17.706 1.00145.44 C -ATOM 13310 CG PRO A1668 -39.679 6.952 18.767 1.00138.63 C -ATOM 13311 CD PRO A1668 -40.878 7.839 18.740 1.00138.67 C -ATOM 13312 N GLN A1669 -42.956 5.515 17.127 1.00150.77 N -ATOM 13313 CA GLN A1669 -44.085 4.645 16.849 1.00158.71 C -ATOM 13314 C GLN A1669 -45.168 5.412 16.102 1.00169.01 C -ATOM 13315 O GLN A1669 -45.469 6.565 16.427 1.00163.92 O -ATOM 13316 CB GLN A1669 -44.647 4.065 18.149 1.00151.19 C -ATOM 13317 CG GLN A1669 -44.723 2.545 18.176 1.00145.76 C -ATOM 13318 CD GLN A1669 -45.856 1.992 17.329 1.00152.56 C -ATOM 13319 OE1 GLN A1669 -46.612 2.742 16.710 1.00160.25 O -ATOM 13320 NE2 GLN A1669 -45.983 0.670 17.303 1.00143.93 N -ATOM 13321 N LYS A1670 -45.741 4.768 15.089 1.00192.37 N -ATOM 13322 CA LYS A1670 -46.833 5.354 14.319 1.00196.79 C -ATOM 13323 C LYS A1670 -48.104 5.302 15.157 1.00196.09 C -ATOM 13324 O LYS A1670 -48.686 4.230 15.350 1.00198.69 O -ATOM 13325 CB LYS A1670 -47.013 4.617 12.995 1.00201.06 C -ATOM 13326 CG LYS A1670 -45.906 4.887 11.995 1.00203.37 C -ATOM 13327 CD LYS A1670 -45.826 6.369 11.677 1.00204.31 C -ATOM 13328 CE LYS A1670 -44.384 6.837 11.599 1.00207.25 C -ATOM 13329 NZ LYS A1670 -44.292 8.311 11.418 1.00204.04 N -ATOM 13330 N ARG A1671 -48.535 6.455 15.654 1.00177.15 N -ATOM 13331 CA ARG A1671 -49.704 6.525 16.514 1.00169.99 C -ATOM 13332 C ARG A1671 -50.963 6.798 15.694 1.00177.48 C -ATOM 13333 O ARG A1671 -50.912 7.091 14.497 1.00176.92 O -ATOM 13334 CB ARG A1671 -49.515 7.603 17.580 1.00155.32 C -ATOM 13335 CG ARG A1671 -48.274 7.415 18.434 1.00147.86 C -ATOM 13336 CD ARG A1671 -48.626 7.350 19.910 1.00128.52 C -ATOM 13337 NE ARG A1671 -49.520 8.433 20.298 1.00115.70 N -ATOM 13338 CZ ARG A1671 -49.135 9.684 20.509 1.00117.29 C -ATOM 13339 NH1 ARG A1671 -47.871 10.051 20.372 1.00121.65 N -ATOM 13340 NH2 ARG A1671 -50.041 10.589 20.865 1.00121.68 N -ATOM 13341 N GLU A1672 -52.110 6.687 16.360 1.00185.72 N -ATOM 13342 CA GLU A1672 -53.402 6.978 15.761 1.00188.41 C -ATOM 13343 C GLU A1672 -54.131 7.997 16.627 1.00183.91 C -ATOM 13344 O GLU A1672 -53.854 8.141 17.821 1.00177.65 O -ATOM 13345 CB GLU A1672 -54.244 5.699 15.588 1.00189.50 C -ATOM 13346 CG GLU A1672 -55.571 5.867 14.832 1.00197.40 C -ATOM 13347 CD GLU A1672 -55.405 6.381 13.405 1.00209.08 C -ATOM 13348 OE1 GLU A1672 -55.106 7.581 13.224 1.00207.45 O -ATOM 13349 OE2 GLU A1672 -55.582 5.584 12.459 1.00207.30 O -ATOM 13350 N GLU A1673 -55.065 8.710 16.001 1.00174.98 N -ATOM 13351 CA GLU A1673 -55.764 9.810 16.653 1.00162.54 C -ATOM 13352 C GLU A1673 -56.479 9.342 17.914 1.00153.14 C -ATOM 13353 O GLU A1673 -57.367 8.486 17.857 1.00159.47 O -ATOM 13354 CB GLU A1673 -56.765 10.432 15.681 1.00160.04 C -ATOM 13355 CG GLU A1673 -56.208 10.703 14.295 1.00164.73 C -ATOM 13356 CD GLU A1673 -56.178 12.179 13.959 1.00159.78 C -ATOM 13357 OE1 GLU A1673 -56.222 13.003 14.897 1.00152.44 O -ATOM 13358 OE2 GLU A1673 -56.115 12.515 12.757 1.00163.17 O -ATOM 13359 N GLY A1674 -56.084 9.905 19.052 1.00140.85 N -ATOM 13360 CA GLY A1674 -56.829 9.744 20.283 1.00134.37 C -ATOM 13361 C GLY A1674 -57.383 11.081 20.730 1.00125.97 C -ATOM 13362 O GLY A1674 -56.643 12.067 20.794 1.00122.70 O -ATOM 13363 N TRP A1675 -58.676 11.149 21.026 1.00124.81 N -ATOM 13364 CA TRP A1675 -59.294 12.420 21.364 1.00117.98 C -ATOM 13365 C TRP A1675 -59.895 12.370 22.761 1.00125.81 C -ATOM 13366 O TRP A1675 -60.220 11.302 23.282 1.00130.73 O -ATOM 13367 CB TRP A1675 -60.361 12.800 20.334 1.00119.95 C -ATOM 13368 CG TRP A1675 -59.775 13.176 19.008 1.00124.55 C -ATOM 13369 CD1 TRP A1675 -59.523 12.345 17.954 1.00129.67 C -ATOM 13370 CD2 TRP A1675 -59.354 14.482 18.598 1.00121.25 C -ATOM 13371 NE1 TRP A1675 -58.977 13.055 16.911 1.00130.02 N -ATOM 13372 CE2 TRP A1675 -58.863 14.370 17.282 1.00125.48 C -ATOM 13373 CE3 TRP A1675 -59.346 15.737 19.215 1.00118.30 C -ATOM 13374 CZ2 TRP A1675 -58.371 15.464 16.573 1.00131.37 C -ATOM 13375 CZ3 TRP A1675 -58.862 16.822 18.509 1.00120.14 C -ATOM 13376 CH2 TRP A1675 -58.379 16.679 17.203 1.00127.49 C -ATOM 13377 N TRP A1676 -60.034 13.549 23.364 1.00116.32 N -ATOM 13378 CA TRP A1676 -60.583 13.704 24.704 1.00118.30 C -ATOM 13379 C TRP A1676 -61.702 14.732 24.674 1.00115.11 C -ATOM 13380 O TRP A1676 -61.537 15.816 24.104 1.00115.53 O -ATOM 13381 CB TRP A1676 -59.510 14.153 25.702 1.00120.80 C -ATOM 13382 CG TRP A1676 -58.673 13.052 26.261 1.00122.65 C -ATOM 13383 CD1 TRP A1676 -59.108 11.967 26.961 1.00124.85 C -ATOM 13384 CD2 TRP A1676 -57.246 12.946 26.201 1.00117.15 C -ATOM 13385 NE1 TRP A1676 -58.043 11.180 27.326 1.00125.08 N -ATOM 13386 CE2 TRP A1676 -56.888 11.760 26.872 1.00123.51 C -ATOM 13387 CE3 TRP A1676 -56.239 13.732 25.636 1.00112.95 C -ATOM 13388 CZ2 TRP A1676 -55.564 11.343 26.995 1.00123.33 C -ATOM 13389 CZ3 TRP A1676 -54.924 13.318 25.762 1.00116.72 C -ATOM 13390 CH2 TRP A1676 -54.599 12.133 26.434 1.00116.71 C -ATOM 13391 N VAL A1677 -62.830 14.397 25.293 1.00120.97 N -ATOM 13392 CA VAL A1677 -63.934 15.327 25.491 1.00124.31 C -ATOM 13393 C VAL A1677 -64.071 15.572 26.986 1.00124.41 C -ATOM 13394 O VAL A1677 -63.995 14.633 27.787 1.00122.58 O -ATOM 13395 CB VAL A1677 -65.251 14.796 24.889 1.00126.78 C -ATOM 13396 CG1 VAL A1677 -66.298 15.897 24.848 1.00121.26 C -ATOM 13397 CG2 VAL A1677 -65.012 14.240 23.497 1.00121.78 C -ATOM 13398 N VAL A1678 -64.276 16.835 27.357 1.00124.68 N -ATOM 13399 CA VAL A1678 -64.174 17.278 28.743 1.00121.07 C -ATOM 13400 C VAL A1678 -65.312 18.243 29.054 1.00117.22 C -ATOM 13401 O VAL A1678 -65.638 19.113 28.242 1.00116.78 O -ATOM 13402 CB VAL A1678 -62.803 17.944 28.999 1.00117.55 C -ATOM 13403 CG1 VAL A1678 -62.910 19.038 30.047 1.00110.40 C -ATOM 13404 CG2 VAL A1678 -61.771 16.906 29.404 1.00113.70 C -ATOM 13405 N ILE A1679 -65.912 18.092 30.233 1.00121.42 N -ATOM 13406 CA ILE A1679 -66.834 19.073 30.794 1.00123.87 C -ATOM 13407 C ILE A1679 -66.177 19.641 32.044 1.00113.42 C -ATOM 13408 O ILE A1679 -65.774 18.882 32.935 1.00108.79 O -ATOM 13409 CB ILE A1679 -68.203 18.451 31.127 1.00125.19 C -ATOM 13410 CG1 ILE A1679 -68.496 17.250 30.222 1.00128.94 C -ATOM 13411 CG2 ILE A1679 -69.309 19.494 31.007 1.00119.22 C -ATOM 13412 CD1 ILE A1679 -68.849 17.613 28.795 1.00131.37 C -ATOM 13413 N GLY A1680 -66.058 20.960 32.112 1.00118.80 N -ATOM 13414 CA GLY A1680 -65.338 21.584 33.207 1.00123.44 C -ATOM 13415 C GLY A1680 -65.986 22.874 33.655 1.00127.26 C -ATOM 13416 O GLY A1680 -66.713 23.526 32.904 1.00121.55 O -ATOM 13417 N ASP A1681 -65.722 23.231 34.909 1.00132.01 N -ATOM 13418 CA ASP A1681 -66.096 24.529 35.457 1.00137.78 C -ATOM 13419 C ASP A1681 -64.823 25.363 35.546 1.00142.59 C -ATOM 13420 O ASP A1681 -63.925 25.056 36.337 1.00138.24 O -ATOM 13421 CB ASP A1681 -66.764 24.382 36.823 1.00140.66 C -ATOM 13422 CG ASP A1681 -67.347 25.689 37.333 1.00144.62 C -ATOM 13423 OD1 ASP A1681 -67.344 26.684 36.576 1.00142.05 O -ATOM 13424 OD2 ASP A1681 -67.809 25.722 38.495 1.00149.83 O -ATOM 13425 N ALA A1682 -64.747 26.415 34.727 1.00133.88 N -ATOM 13426 CA ALA A1682 -63.526 27.207 34.637 1.00134.33 C -ATOM 13427 C ALA A1682 -63.213 27.959 35.924 1.00138.58 C -ATOM 13428 O ALA A1682 -62.071 28.394 36.107 1.00142.50 O -ATOM 13429 CB ALA A1682 -63.624 28.192 33.472 1.00131.35 C -ATOM 13430 N LYS A1683 -64.189 28.124 36.816 1.00137.78 N -ATOM 13431 CA LYS A1683 -63.944 28.835 38.066 1.00137.71 C -ATOM 13432 C LYS A1683 -63.529 27.895 39.191 1.00131.52 C -ATOM 13433 O LYS A1683 -62.511 28.125 39.851 1.00131.40 O -ATOM 13434 CB LYS A1683 -65.184 29.637 38.477 1.00141.69 C -ATOM 13435 CG LYS A1683 -65.343 30.957 37.734 1.00145.85 C -ATOM 13436 CD LYS A1683 -64.030 31.738 37.697 1.00146.33 C -ATOM 13437 CE LYS A1683 -63.574 32.167 39.089 1.00145.15 C -ATOM 13438 NZ LYS A1683 -62.137 32.564 39.096 1.00131.45 N -ATOM 13439 N SER A1684 -64.302 26.836 39.423 1.00129.46 N -ATOM 13440 CA SER A1684 -63.958 25.892 40.478 1.00130.67 C -ATOM 13441 C SER A1684 -62.758 25.026 40.129 1.00127.97 C -ATOM 13442 O SER A1684 -62.328 24.237 40.979 1.00127.96 O -ATOM 13443 CB SER A1684 -65.160 25.001 40.799 1.00133.24 C -ATOM 13444 OG SER A1684 -64.851 24.079 41.831 1.00128.13 O -ATOM 13445 N ASN A1685 -62.207 25.163 38.920 1.00124.03 N -ATOM 13446 CA ASN A1685 -61.140 24.288 38.433 1.00119.10 C -ATOM 13447 C ASN A1685 -61.546 22.825 38.587 1.00116.00 C -ATOM 13448 O ASN A1685 -60.751 21.971 38.987 1.00112.33 O -ATOM 13449 CB ASN A1685 -59.816 24.576 39.147 1.00111.20 C -ATOM 13450 CG ASN A1685 -58.607 24.208 38.306 1.00113.21 C -ATOM 13451 OD1 ASN A1685 -58.241 23.036 38.201 1.00109.77 O -ATOM 13452 ND2 ASN A1685 -57.977 25.212 37.703 1.00113.13 N -ATOM 13453 N SER A1686 -62.806 22.540 38.271 1.00118.11 N -ATOM 13454 CA SER A1686 -63.412 21.240 38.523 1.00117.31 C -ATOM 13455 C SER A1686 -63.700 20.528 37.210 1.00112.73 C -ATOM 13456 O SER A1686 -64.393 21.068 36.341 1.00110.13 O -ATOM 13457 CB SER A1686 -64.702 21.387 39.330 1.00120.36 C -ATOM 13458 OG SER A1686 -65.296 20.121 39.557 1.00120.70 O -ATOM 13459 N LEU A1687 -63.173 19.314 37.080 1.00114.15 N -ATOM 13460 CA LEU A1687 -63.418 18.455 35.929 1.00116.30 C -ATOM 13461 C LEU A1687 -64.574 17.526 36.282 1.00115.46 C -ATOM 13462 O LEU A1687 -64.434 16.653 37.144 1.00115.19 O -ATOM 13463 CB LEU A1687 -62.160 17.667 35.569 1.00110.96 C -ATOM 13464 CG LEU A1687 -62.188 16.821 34.297 1.00108.76 C -ATOM 13465 CD1 LEU A1687 -61.994 17.694 33.087 1.00107.83 C -ATOM 13466 CD2 LEU A1687 -61.121 15.758 34.344 1.00104.23 C -ATOM 13467 N ILE A1688 -65.714 17.716 35.624 1.00110.56 N -ATOM 13468 CA ILE A1688 -66.915 16.961 35.969 1.00114.85 C -ATOM 13469 C ILE A1688 -66.957 15.621 35.247 1.00116.30 C -ATOM 13470 O ILE A1688 -67.071 14.567 35.877 1.00112.75 O -ATOM 13471 CB ILE A1688 -68.177 17.798 35.672 1.00122.42 C -ATOM 13472 CG1 ILE A1688 -67.897 19.290 35.869 1.00117.34 C -ATOM 13473 CG2 ILE A1688 -69.306 17.367 36.589 1.00127.46 C -ATOM 13474 CD1 ILE A1688 -67.749 19.705 37.321 1.00119.17 C -ATOM 13475 N SER A1689 -66.871 15.635 33.920 1.00129.37 N -ATOM 13476 CA SER A1689 -66.905 14.410 33.137 1.00132.10 C -ATOM 13477 C SER A1689 -65.883 14.500 32.013 1.00128.26 C -ATOM 13478 O SER A1689 -65.486 15.587 31.590 1.00120.71 O -ATOM 13479 CB SER A1689 -68.304 14.139 32.573 1.00128.53 C -ATOM 13480 OG SER A1689 -69.235 13.947 33.622 1.00122.84 O -ATOM 13481 N ILE A1690 -65.464 13.332 31.529 1.00136.68 N -ATOM 13482 CA ILE A1690 -64.406 13.249 30.532 1.00141.18 C -ATOM 13483 C ILE A1690 -64.501 11.887 29.864 1.00142.54 C -ATOM 13484 O ILE A1690 -64.914 10.904 30.484 1.00135.83 O -ATOM 13485 CB ILE A1690 -63.016 13.485 31.181 1.00146.12 C -ATOM 13486 CG1 ILE A1690 -61.896 13.394 30.141 1.00140.93 C -ATOM 13487 CG2 ILE A1690 -62.779 12.504 32.323 1.00137.69 C -ATOM 13488 CD1 ILE A1690 -60.517 13.589 30.723 1.00138.20 C -ATOM 13489 N LYS A1691 -64.129 11.835 28.587 1.00136.12 N -ATOM 13490 CA LYS A1691 -64.124 10.576 27.852 1.00134.23 C -ATOM 13491 C LYS A1691 -63.085 10.620 26.742 1.00138.77 C -ATOM 13492 O LYS A1691 -63.025 11.591 25.982 1.00134.42 O -ATOM 13493 CB LYS A1691 -65.507 10.270 27.269 1.00133.50 C -ATOM 13494 CG LYS A1691 -66.265 9.194 28.032 1.00131.61 C -ATOM 13495 CD LYS A1691 -67.649 8.961 27.450 1.00128.99 C -ATOM 13496 CE LYS A1691 -68.399 7.891 28.230 1.00118.68 C -ATOM 13497 NZ LYS A1691 -69.791 7.713 27.734 1.00126.01 N -ATOM 13498 N ARG A1692 -62.274 9.567 26.658 1.00150.76 N -ATOM 13499 CA ARG A1692 -61.327 9.385 25.568 1.00152.40 C -ATOM 13500 C ARG A1692 -61.951 8.499 24.499 1.00160.43 C -ATOM 13501 O ARG A1692 -62.628 7.514 24.810 1.00165.47 O -ATOM 13502 CB ARG A1692 -60.020 8.758 26.059 1.00148.89 C -ATOM 13503 CG ARG A1692 -58.910 8.778 25.018 1.00145.12 C -ATOM 13504 CD ARG A1692 -57.803 7.791 25.344 1.00142.37 C -ATOM 13505 NE ARG A1692 -56.630 7.997 24.503 1.00145.24 N -ATOM 13506 CZ ARG A1692 -56.477 7.493 23.285 1.00141.06 C -ATOM 13507 NH1 ARG A1692 -57.413 6.745 22.722 1.00138.49 N -ATOM 13508 NH2 ARG A1692 -55.357 7.748 22.614 1.00142.34 N -ATOM 13509 N LEU A1693 -61.713 8.849 23.238 1.00152.41 N -ATOM 13510 CA LEU A1693 -62.353 8.171 22.123 1.00152.60 C -ATOM 13511 C LEU A1693 -61.381 8.037 20.960 1.00162.63 C -ATOM 13512 O LEU A1693 -60.400 8.779 20.845 1.00157.67 O -ATOM 13513 CB LEU A1693 -63.616 8.916 21.666 1.00140.63 C -ATOM 13514 CG LEU A1693 -63.438 10.352 21.162 1.00136.89 C -ATOM 13515 CD1 LEU A1693 -63.310 10.408 19.644 1.00147.54 C -ATOM 13516 CD2 LEU A1693 -64.589 11.218 21.629 1.00130.92 C -ATOM 13517 N THR A1694 -61.681 7.069 20.097 1.00190.48 N -ATOM 13518 CA THR A1694 -61.013 6.886 18.815 1.00193.76 C -ATOM 13519 C THR A1694 -62.033 7.158 17.715 1.00191.58 C -ATOM 13520 O THR A1694 -63.097 6.530 17.683 1.00199.32 O -ATOM 13521 CB THR A1694 -60.435 5.475 18.691 1.00192.97 C -ATOM 13522 OG1 THR A1694 -61.486 4.511 18.836 1.00200.30 O -ATOM 13523 CG2 THR A1694 -59.385 5.234 19.767 1.00179.51 C -ATOM 13524 N LEU A1695 -61.711 8.092 16.823 1.00176.59 N -ATOM 13525 CA LEU A1695 -62.665 8.636 15.864 1.00178.75 C -ATOM 13526 C LEU A1695 -62.389 8.110 14.462 1.00178.58 C -ATOM 13527 O LEU A1695 -61.246 8.142 13.993 1.00168.32 O -ATOM 13528 CB LEU A1695 -62.613 10.167 15.862 1.00169.35 C -ATOM 13529 CG LEU A1695 -63.313 10.899 14.713 1.00162.99 C -ATOM 13530 CD1 LEU A1695 -64.826 10.849 14.869 1.00156.07 C -ATOM 13531 CD2 LEU A1695 -62.822 12.336 14.615 1.00153.05 C -ATOM 13532 N GLN A1696 -63.443 7.637 13.795 1.00177.28 N -ATOM 13533 CA GLN A1696 -63.414 7.304 12.370 1.00180.30 C -ATOM 13534 C GLN A1696 -64.625 7.990 11.738 1.00180.13 C -ATOM 13535 O GLN A1696 -65.726 7.434 11.709 1.00180.15 O -ATOM 13536 CB GLN A1696 -63.413 5.788 12.135 1.00180.88 C -ATOM 13537 CG GLN A1696 -64.437 5.003 12.945 1.00188.06 C -ATOM 13538 CD GLN A1696 -64.677 3.613 12.385 1.00193.30 C -ATOM 13539 OE1 GLN A1696 -63.740 2.922 11.985 1.00193.94 O -ATOM 13540 NE2 GLN A1696 -65.940 3.201 12.346 1.00191.77 N -ATOM 13541 N GLN A1697 -64.412 9.216 11.254 1.00175.26 N -ATOM 13542 CA GLN A1697 -65.450 10.024 10.619 1.00175.34 C -ATOM 13543 C GLN A1697 -66.589 10.362 11.577 1.00171.36 C -ATOM 13544 O GLN A1697 -66.740 11.521 11.975 1.00164.70 O -ATOM 13545 CB GLN A1697 -65.998 9.319 9.374 1.00180.81 C -ATOM 13546 CG GLN A1697 -64.980 9.146 8.259 1.00184.44 C -ATOM 13547 CD GLN A1697 -65.557 8.438 7.050 1.00187.00 C -ATOM 13548 OE1 GLN A1697 -66.423 7.571 7.177 1.00185.81 O -ATOM 13549 NE2 GLN A1697 -65.086 8.811 5.865 1.00191.40 N -ATOM 13550 N LYS A1698 -67.395 9.370 11.950 1.00180.86 N -ATOM 13551 CA LYS A1698 -68.599 9.585 12.744 1.00177.86 C -ATOM 13552 C LYS A1698 -68.347 9.252 14.209 1.00172.66 C -ATOM 13553 O LYS A1698 -67.721 8.235 14.525 1.00175.38 O -ATOM 13554 CB LYS A1698 -69.753 8.730 12.214 1.00180.51 C -ATOM 13555 CG LYS A1698 -70.015 8.886 10.723 1.00188.23 C -ATOM 13556 CD LYS A1698 -71.081 7.912 10.237 1.00196.47 C -ATOM 13557 CE LYS A1698 -71.332 8.070 8.743 1.00203.97 C -ATOM 13558 NZ LYS A1698 -72.373 7.130 8.242 1.00207.62 N -ATOM 13559 N ALA A1699 -68.845 10.108 15.105 1.00154.21 N -ATOM 13560 CA ALA A1699 -68.720 9.867 16.538 1.00152.25 C -ATOM 13561 C ALA A1699 -70.063 10.034 17.241 1.00149.44 C -ATOM 13562 O ALA A1699 -70.954 10.743 16.768 1.00153.81 O -ATOM 13563 CB ALA A1699 -67.686 10.803 17.176 1.00148.28 C -ATOM 13564 N LYS A1700 -70.190 9.368 18.392 1.00141.99 N -ATOM 13565 CA LYS A1700 -71.366 9.490 19.255 1.00137.15 C -ATOM 13566 C LYS A1700 -70.905 9.301 20.694 1.00141.49 C -ATOM 13567 O LYS A1700 -70.576 8.178 21.091 1.00140.27 O -ATOM 13568 CB LYS A1700 -72.440 8.465 18.891 1.00131.47 C -ATOM 13569 CG LYS A1700 -73.668 8.526 19.794 1.00127.56 C -ATOM 13570 CD LYS A1700 -74.609 7.345 19.592 1.00121.00 C -ATOM 13571 CE LYS A1700 -74.502 6.347 20.738 1.00111.68 C -ATOM 13572 NZ LYS A1700 -75.809 5.684 21.032 1.00110.27 N -ATOM 13573 N VAL A1701 -70.886 10.381 21.477 1.00146.95 N -ATOM 13574 CA VAL A1701 -70.338 10.374 22.827 1.00144.49 C -ATOM 13575 C VAL A1701 -71.407 10.850 23.800 1.00152.64 C -ATOM 13576 O VAL A1701 -72.184 11.759 23.488 1.00159.02 O -ATOM 13577 CB VAL A1701 -69.081 11.265 22.929 1.00144.22 C -ATOM 13578 CG1 VAL A1701 -68.261 10.900 24.158 1.00136.53 C -ATOM 13579 CG2 VAL A1701 -68.243 11.159 21.663 1.00144.18 C -ATOM 13580 N LYS A1702 -71.429 10.248 24.986 1.00152.25 N -ATOM 13581 CA LYS A1702 -72.363 10.597 26.047 1.00157.25 C -ATOM 13582 C LYS A1702 -71.579 10.967 27.298 1.00147.73 C -ATOM 13583 O LYS A1702 -70.528 10.381 27.574 1.00145.71 O -ATOM 13584 CB LYS A1702 -73.317 9.425 26.331 1.00165.49 C -ATOM 13585 CG LYS A1702 -74.352 9.664 27.421 1.00161.12 C -ATOM 13586 CD LYS A1702 -75.229 8.429 27.606 1.00161.90 C -ATOM 13587 CE LYS A1702 -76.201 8.593 28.764 1.00162.77 C -ATOM 13588 NZ LYS A1702 -77.106 7.419 28.913 1.00172.10 N -ATOM 13589 N LEU A1703 -72.079 11.948 28.053 1.00147.76 N -ATOM 13590 CA LEU A1703 -71.431 12.382 29.290 1.00144.76 C -ATOM 13591 C LEU A1703 -72.507 12.632 30.337 1.00140.28 C -ATOM 13592 O LEU A1703 -73.302 13.566 30.199 1.00147.37 O -ATOM 13593 CB LEU A1703 -70.591 13.641 29.068 1.00148.42 C -ATOM 13594 CG LEU A1703 -69.418 13.542 28.089 1.00144.19 C -ATOM 13595 CD1 LEU A1703 -69.642 14.445 26.884 1.00148.40 C -ATOM 13596 CD2 LEU A1703 -68.107 13.880 28.781 1.00134.26 C -ATOM 13597 N ASP A1704 -72.525 11.812 31.384 1.00131.32 N -ATOM 13598 CA ASP A1704 -73.511 11.912 32.453 1.00128.83 C -ATOM 13599 C ASP A1704 -72.835 12.429 33.717 1.00127.23 C -ATOM 13600 O ASP A1704 -71.784 11.918 34.115 1.00129.45 O -ATOM 13601 CB ASP A1704 -74.169 10.552 32.711 1.00134.98 C -ATOM 13602 CG ASP A1704 -75.432 10.656 33.555 1.00142.75 C -ATOM 13603 OD1 ASP A1704 -75.394 11.293 34.630 1.00141.23 O -ATOM 13604 OD2 ASP A1704 -76.470 10.096 33.140 1.00142.17 O -ATOM 13605 N PHE A1705 -73.441 13.438 34.342 1.00138.36 N -ATOM 13606 CA PHE A1705 -72.912 14.001 35.579 1.00134.38 C -ATOM 13607 C PHE A1705 -74.045 14.661 36.354 1.00135.33 C -ATOM 13608 O PHE A1705 -74.934 15.274 35.758 1.00133.61 O -ATOM 13609 CB PHE A1705 -71.789 15.011 35.303 1.00126.30 C -ATOM 13610 CG PHE A1705 -72.242 16.255 34.585 1.00118.98 C -ATOM 13611 CD1 PHE A1705 -72.465 16.241 33.218 1.00117.60 C -ATOM 13612 CD2 PHE A1705 -72.427 17.442 35.277 1.00112.54 C -ATOM 13613 CE1 PHE A1705 -72.875 17.384 32.559 1.00116.12 C -ATOM 13614 CE2 PHE A1705 -72.832 18.587 34.625 1.00109.38 C -ATOM 13615 CZ PHE A1705 -73.058 18.560 33.265 1.00109.84 C -ATOM 13616 N VAL A1706 -74.000 14.542 37.682 1.00136.86 N -ATOM 13617 CA VAL A1706 -75.043 15.093 38.545 1.00135.57 C -ATOM 13618 C VAL A1706 -74.987 16.614 38.512 1.00138.55 C -ATOM 13619 O VAL A1706 -74.066 17.202 37.936 1.00141.21 O -ATOM 13620 CB VAL A1706 -74.911 14.576 39.990 1.00122.09 C -ATOM 13621 CG1 VAL A1706 -74.821 13.061 40.005 1.00116.09 C -ATOM 13622 CG2 VAL A1706 -73.702 15.202 40.669 1.00127.08 C -ATOM 13623 N ALA A1707 -75.967 17.262 39.136 1.00133.52 N -ATOM 13624 CA ALA A1707 -76.025 18.711 39.117 1.00133.30 C -ATOM 13625 C ALA A1707 -76.054 19.266 40.536 1.00141.42 C -ATOM 13626 O ALA A1707 -76.550 18.607 41.456 1.00145.61 O -ATOM 13627 CB ALA A1707 -77.260 19.205 38.354 1.00137.44 C -ATOM 13628 N PRO A1708 -75.519 20.472 40.748 1.00140.79 N -ATOM 13629 CA PRO A1708 -75.643 21.112 42.064 1.00149.85 C -ATOM 13630 C PRO A1708 -76.882 21.992 42.166 1.00153.19 C -ATOM 13631 O PRO A1708 -77.813 21.854 41.366 1.00149.63 O -ATOM 13632 CB PRO A1708 -74.348 21.929 42.181 1.00148.10 C -ATOM 13633 CG PRO A1708 -73.772 22.006 40.772 1.00132.92 C -ATOM 13634 CD PRO A1708 -74.680 21.262 39.834 1.00130.45 C -ATOM 13635 N ALA A1709 -76.909 22.897 43.142 1.00170.06 N -ATOM 13636 CA ALA A1709 -78.068 23.752 43.343 1.00177.93 C -ATOM 13637 C ALA A1709 -78.179 24.783 42.218 1.00176.55 C -ATOM 13638 O ALA A1709 -77.303 24.908 41.359 1.00186.23 O -ATOM 13639 CB ALA A1709 -77.994 24.451 44.700 1.00181.07 C -ATOM 13640 N THR A1710 -79.279 25.531 42.236 1.00165.78 N -ATOM 13641 CA THR A1710 -79.539 26.512 41.190 1.00165.70 C -ATOM 13642 C THR A1710 -78.604 27.708 41.330 1.00169.40 C -ATOM 13643 O THR A1710 -78.483 28.294 42.410 1.00169.03 O -ATOM 13644 CB THR A1710 -80.997 26.969 41.243 1.00167.77 C -ATOM 13645 OG1 THR A1710 -81.844 25.930 40.736 1.00168.31 O -ATOM 13646 CG2 THR A1710 -81.199 28.233 40.417 1.00163.80 C -ATOM 13647 N GLY A1711 -77.945 28.065 40.234 1.00174.96 N -ATOM 13648 CA GLY A1711 -77.045 29.204 40.232 1.00174.28 C -ATOM 13649 C GLY A1711 -76.490 29.432 38.844 1.00176.33 C -ATOM 13650 O GLY A1711 -76.846 28.742 37.883 1.00172.87 O -ATOM 13651 N ALA A1712 -75.599 30.420 38.753 1.00193.01 N -ATOM 13652 CA ALA A1712 -74.939 30.766 37.493 1.00191.69 C -ATOM 13653 C ALA A1712 -73.879 29.711 37.191 1.00192.56 C -ATOM 13654 O ALA A1712 -72.679 29.898 37.408 1.00191.57 O -ATOM 13655 CB ALA A1712 -74.336 32.164 37.566 1.00190.62 C -ATOM 13656 N HIS A1713 -74.340 28.572 36.671 1.00174.35 N -ATOM 13657 CA HIS A1713 -73.471 27.426 36.403 1.00166.61 C -ATOM 13658 C HIS A1713 -73.017 27.476 34.946 1.00157.70 C -ATOM 13659 O HIS A1713 -73.532 26.778 34.070 1.00148.79 O -ATOM 13660 CB HIS A1713 -74.191 26.123 36.727 1.00159.45 C -ATOM 13661 CG HIS A1713 -74.411 25.900 38.192 1.00163.01 C -ATOM 13662 ND1 HIS A1713 -74.657 26.930 39.075 1.00169.27 N -ATOM 13663 CD2 HIS A1713 -74.427 24.764 38.928 1.00155.10 C -ATOM 13664 CE1 HIS A1713 -74.811 26.438 40.291 1.00163.24 C -ATOM 13665 NE2 HIS A1713 -74.677 25.126 40.229 1.00155.52 N -ATOM 13666 N ASN A1714 -72.025 28.325 34.690 1.00157.97 N -ATOM 13667 CA ASN A1714 -71.433 28.447 33.364 1.00160.07 C -ATOM 13668 C ASN A1714 -70.330 27.407 33.212 1.00154.91 C -ATOM 13669 O ASN A1714 -69.322 27.454 33.926 1.00149.97 O -ATOM 13670 CB ASN A1714 -70.885 29.855 33.138 1.00162.77 C -ATOM 13671 CG ASN A1714 -71.982 30.888 32.981 1.00161.48 C -ATOM 13672 OD1 ASN A1714 -73.083 30.726 33.507 1.00161.98 O -ATOM 13673 ND2 ASN A1714 -71.689 31.957 32.247 1.00154.69 N -ATOM 13674 N TYR A1715 -70.524 26.469 32.290 1.00139.72 N -ATOM 13675 CA TYR A1715 -69.587 25.382 32.063 1.00129.61 C -ATOM 13676 C TYR A1715 -68.863 25.579 30.738 1.00126.96 C -ATOM 13677 O TYR A1715 -69.283 26.361 29.878 1.00128.66 O -ATOM 13678 CB TYR A1715 -70.297 24.021 32.059 1.00123.88 C -ATOM 13679 CG TYR A1715 -70.900 23.579 33.379 1.00125.88 C -ATOM 13680 CD1 TYR A1715 -70.926 24.421 34.485 1.00133.58 C -ATOM 13681 CD2 TYR A1715 -71.437 22.305 33.518 1.00122.44 C -ATOM 13682 CE1 TYR A1715 -71.481 24.010 35.684 1.00141.79 C -ATOM 13683 CE2 TYR A1715 -71.989 21.886 34.713 1.00121.09 C -ATOM 13684 CZ TYR A1715 -72.009 22.741 35.792 1.00131.45 C -ATOM 13685 OH TYR A1715 -72.559 22.326 36.982 1.00125.54 O -ATOM 13686 N THR A1716 -67.766 24.842 30.582 1.00128.04 N -ATOM 13687 CA THR A1716 -66.992 24.816 29.352 1.00126.46 C -ATOM 13688 C THR A1716 -66.862 23.375 28.880 1.00123.42 C -ATOM 13689 O THR A1716 -66.725 22.451 29.690 1.00119.39 O -ATOM 13690 CB THR A1716 -65.599 25.436 29.545 1.00119.38 C -ATOM 13691 OG1 THR A1716 -65.727 26.732 30.142 1.00124.77 O -ATOM 13692 CG2 THR A1716 -64.895 25.581 28.210 1.00124.80 C -ATOM 13693 N LEU A1717 -66.928 23.192 27.565 1.00121.53 N -ATOM 13694 CA LEU A1717 -66.760 21.904 26.911 1.00122.76 C -ATOM 13695 C LEU A1717 -65.470 21.951 26.105 1.00121.22 C -ATOM 13696 O LEU A1717 -65.315 22.804 25.223 1.00128.91 O -ATOM 13697 CB LEU A1717 -67.958 21.593 26.014 1.00120.11 C -ATOM 13698 CG LEU A1717 -67.813 20.429 25.035 1.00118.18 C -ATOM 13699 CD1 LEU A1717 -67.741 19.107 25.767 1.00121.87 C -ATOM 13700 CD2 LEU A1717 -68.962 20.429 24.060 1.00119.86 C -ATOM 13701 N TYR A1718 -64.551 21.044 26.418 1.00122.16 N -ATOM 13702 CA TYR A1718 -63.221 21.011 25.830 1.00118.13 C -ATOM 13703 C TYR A1718 -63.076 19.802 24.917 1.00114.98 C -ATOM 13704 O TYR A1718 -63.483 18.690 25.271 1.00110.93 O -ATOM 13705 CB TYR A1718 -62.142 20.961 26.916 1.00113.69 C -ATOM 13706 CG TYR A1718 -62.042 22.203 27.778 1.00115.99 C -ATOM 13707 CD1 TYR A1718 -61.295 23.299 27.364 1.00119.81 C -ATOM 13708 CD2 TYR A1718 -62.677 22.271 29.014 1.00110.99 C -ATOM 13709 CE1 TYR A1718 -61.191 24.432 28.151 1.00120.83 C -ATOM 13710 CE2 TYR A1718 -62.577 23.398 29.809 1.00110.13 C -ATOM 13711 CZ TYR A1718 -61.833 24.476 29.372 1.00120.46 C -ATOM 13712 OH TYR A1718 -61.731 25.604 30.155 1.00121.45 O -ATOM 13713 N PHE A1719 -62.485 20.026 23.747 1.00119.69 N -ATOM 13714 CA PHE A1719 -62.149 18.972 22.795 1.00117.81 C -ATOM 13715 C PHE A1719 -60.638 19.019 22.605 1.00121.79 C -ATOM 13716 O PHE A1719 -60.124 19.907 21.918 1.00132.71 O -ATOM 13717 CB PHE A1719 -62.879 19.166 21.470 1.00116.89 C -ATOM 13718 CG PHE A1719 -62.819 17.970 20.569 1.00108.76 C -ATOM 13719 CD1 PHE A1719 -62.634 16.702 21.094 1.00111.34 C -ATOM 13720 CD2 PHE A1719 -62.943 18.111 19.198 1.00107.46 C -ATOM 13721 CE1 PHE A1719 -62.581 15.596 20.271 1.00110.32 C -ATOM 13722 CE2 PHE A1719 -62.889 17.009 18.369 1.00110.87 C -ATOM 13723 CZ PHE A1719 -62.709 15.749 18.906 1.00107.58 C -ATOM 13724 N MET A1720 -59.928 18.072 23.213 1.00116.34 N -ATOM 13725 CA MET A1720 -58.475 18.050 23.191 1.00110.16 C -ATOM 13726 C MET A1720 -57.975 16.847 22.404 1.00113.78 C -ATOM 13727 O MET A1720 -58.663 15.831 22.282 1.00111.56 O -ATOM 13728 CB MET A1720 -57.899 18.010 24.608 1.00102.94 C -ATOM 13729 CG MET A1720 -58.501 19.036 25.547 1.00104.01 C -ATOM 13730 SD MET A1720 -58.390 20.721 24.930 1.00 96.41 S -ATOM 13731 CE MET A1720 -56.615 20.918 24.802 1.00123.98 C -ATOM 13732 N SER A1721 -56.765 16.972 21.873 1.00117.11 N -ATOM 13733 CA SER A1721 -56.119 15.897 21.142 1.00114.42 C -ATOM 13734 C SER A1721 -54.905 15.400 21.912 1.00114.46 C -ATOM 13735 O SER A1721 -54.320 16.114 22.731 1.00107.61 O -ATOM 13736 CB SER A1721 -55.697 16.354 19.741 1.00117.82 C -ATOM 13737 OG SER A1721 -54.815 17.461 19.807 1.00123.69 O -ATOM 13738 N ASP A1722 -54.536 14.153 21.639 1.00114.53 N -ATOM 13739 CA ASP A1722 -53.324 13.570 22.188 1.00110.14 C -ATOM 13740 C ASP A1722 -52.203 13.509 21.161 1.00116.50 C -ATOM 13741 O ASP A1722 -51.191 12.846 21.402 1.00122.01 O -ATOM 13742 CB ASP A1722 -53.615 12.175 22.753 1.00110.89 C -ATOM 13743 CG ASP A1722 -53.822 11.123 21.671 1.00118.98 C -ATOM 13744 OD1 ASP A1722 -54.057 11.482 20.497 1.00124.74 O -ATOM 13745 OD2 ASP A1722 -53.757 9.922 22.005 1.00118.40 O -ATOM 13746 N ALA A1723 -52.362 14.182 20.021 1.00124.88 N -ATOM 13747 CA ALA A1723 -51.406 14.047 18.931 1.00127.34 C -ATOM 13748 C ALA A1723 -50.985 15.390 18.346 1.00130.42 C -ATOM 13749 O ALA A1723 -49.790 15.697 18.299 1.00132.42 O -ATOM 13750 CB ALA A1723 -51.984 13.155 17.830 1.00130.39 C -ATOM 13751 N TYR A1724 -51.939 16.194 17.886 1.00129.18 N -ATOM 13752 CA TYR A1724 -51.619 17.419 17.167 1.00129.53 C -ATOM 13753 C TYR A1724 -51.899 18.642 18.032 1.00129.39 C -ATOM 13754 O TYR A1724 -52.696 18.602 18.974 1.00118.36 O -ATOM 13755 CB TYR A1724 -52.408 17.530 15.853 1.00128.72 C -ATOM 13756 CG TYR A1724 -52.110 16.476 14.799 1.00129.73 C -ATOM 13757 CD1 TYR A1724 -51.428 15.310 15.110 1.00128.80 C -ATOM 13758 CD2 TYR A1724 -52.513 16.659 13.484 1.00141.36 C -ATOM 13759 CE1 TYR A1724 -51.167 14.356 14.152 1.00134.77 C -ATOM 13760 CE2 TYR A1724 -52.255 15.708 12.517 1.00142.72 C -ATOM 13761 CZ TYR A1724 -51.579 14.558 12.858 1.00141.41 C -ATOM 13762 OH TYR A1724 -51.313 13.603 11.904 1.00147.73 O -ATOM 13763 N MET A1725 -51.232 19.740 17.684 1.00126.14 N -ATOM 13764 CA MET A1725 -51.363 21.016 18.375 1.00125.01 C -ATOM 13765 C MET A1725 -52.190 21.970 17.526 1.00128.89 C -ATOM 13766 O MET A1725 -51.868 22.201 16.356 1.00132.03 O -ATOM 13767 CB MET A1725 -49.990 21.634 18.654 1.00120.28 C -ATOM 13768 CG MET A1725 -49.026 20.745 19.427 1.00115.78 C -ATOM 13769 SD MET A1725 -48.783 21.285 21.134 1.00119.60 S -ATOM 13770 CE MET A1725 -48.383 23.016 20.893 1.00118.14 C -ATOM 13771 N GLY A1726 -53.248 22.525 18.113 1.00133.21 N -ATOM 13772 CA GLY A1726 -54.048 23.530 17.446 1.00140.59 C -ATOM 13773 C GLY A1726 -55.384 23.064 16.909 1.00140.80 C -ATOM 13774 O GLY A1726 -56.144 23.892 16.394 1.00141.10 O -ATOM 13775 N CYS A1727 -55.695 21.773 17.003 1.00135.49 N -ATOM 13776 CA CYS A1727 -56.995 21.249 16.590 1.00138.87 C -ATOM 13777 C CYS A1727 -57.895 20.974 17.788 1.00142.15 C -ATOM 13778 O CYS A1727 -58.677 20.019 17.792 1.00137.72 O -ATOM 13779 CB CYS A1727 -56.815 19.992 15.744 1.00142.33 C -ATOM 13780 SG CYS A1727 -55.718 18.760 16.463 1.00142.36 S -ATOM 13781 N ASP A1728 -57.800 21.812 18.818 1.00149.66 N -ATOM 13782 CA ASP A1728 -58.565 21.664 20.047 1.00145.20 C -ATOM 13783 C ASP A1728 -59.581 22.793 20.160 1.00149.18 C -ATOM 13784 O ASP A1728 -59.293 23.938 19.798 1.00153.08 O -ATOM 13785 CB ASP A1728 -57.638 21.658 21.266 1.00136.63 C -ATOM 13786 CG ASP A1728 -56.688 20.478 21.263 1.00134.15 C -ATOM 13787 OD1 ASP A1728 -57.053 19.424 20.701 1.00134.97 O -ATOM 13788 OD2 ASP A1728 -55.576 20.603 21.815 1.00137.40 O -ATOM 13789 N GLN A1729 -60.768 22.467 20.668 1.00139.15 N -ATOM 13790 CA GLN A1729 -61.882 23.403 20.702 1.00142.89 C -ATOM 13791 C GLN A1729 -62.337 23.656 22.135 1.00142.59 C -ATOM 13792 O GLN A1729 -62.193 22.801 23.014 1.00131.81 O -ATOM 13793 CB GLN A1729 -63.061 22.885 19.866 1.00142.29 C -ATOM 13794 CG GLN A1729 -62.698 22.562 18.424 1.00141.53 C -ATOM 13795 CD GLN A1729 -63.855 21.962 17.648 1.00141.44 C -ATOM 13796 OE1 GLN A1729 -65.019 22.260 17.916 1.00143.45 O -ATOM 13797 NE2 GLN A1729 -63.540 21.107 16.684 1.00144.35 N -ATOM 13798 N GLU A1730 -62.902 24.842 22.352 1.00152.86 N -ATOM 13799 CA GLU A1730 -63.383 25.270 23.664 1.00149.08 C -ATOM 13800 C GLU A1730 -64.709 25.992 23.466 1.00155.40 C -ATOM 13801 O GLU A1730 -64.748 27.056 22.841 1.00154.90 O -ATOM 13802 CB GLU A1730 -62.359 26.174 24.353 1.00142.07 C -ATOM 13803 CG GLU A1730 -62.893 26.930 25.555 1.00147.98 C -ATOM 13804 CD GLU A1730 -61.846 27.821 26.193 1.00155.23 C -ATOM 13805 OE1 GLU A1730 -60.679 27.785 25.744 1.00154.96 O -ATOM 13806 OE2 GLU A1730 -62.189 28.559 27.143 1.00157.46 O -ATOM 13807 N TYR A1731 -65.793 25.420 23.992 1.00149.66 N -ATOM 13808 CA TYR A1731 -67.136 25.960 23.806 1.00149.92 C -ATOM 13809 C TYR A1731 -67.775 26.223 25.162 1.00141.40 C -ATOM 13810 O TYR A1731 -67.955 25.296 25.955 1.00138.80 O -ATOM 13811 CB TYR A1731 -67.999 24.999 22.985 1.00156.62 C -ATOM 13812 CG TYR A1731 -67.733 25.059 21.498 1.00162.34 C -ATOM 13813 CD1 TYR A1731 -66.636 24.416 20.941 1.00156.53 C -ATOM 13814 CD2 TYR A1731 -68.581 25.761 20.650 1.00168.31 C -ATOM 13815 CE1 TYR A1731 -66.391 24.471 19.582 1.00159.87 C -ATOM 13816 CE2 TYR A1731 -68.344 25.822 19.290 1.00174.15 C -ATOM 13817 CZ TYR A1731 -67.247 25.174 18.761 1.00168.67 C -ATOM 13818 OH TYR A1731 -67.006 25.231 17.406 1.00166.52 O -ATOM 13819 N LYS A1732 -68.125 27.478 25.424 1.00129.33 N -ATOM 13820 CA LYS A1732 -68.800 27.835 26.663 1.00128.68 C -ATOM 13821 C LYS A1732 -70.305 27.644 26.522 1.00133.87 C -ATOM 13822 O LYS A1732 -70.878 27.888 25.456 1.00129.86 O -ATOM 13823 CB LYS A1732 -68.498 29.282 27.052 1.00124.82 C -ATOM 13824 CG LYS A1732 -67.138 29.493 27.685 1.00124.27 C -ATOM 13825 CD LYS A1732 -67.188 30.663 28.650 1.00127.27 C -ATOM 13826 CE LYS A1732 -66.072 31.655 28.388 1.00126.55 C -ATOM 13827 NZ LYS A1732 -66.269 32.900 29.179 1.00135.08 N -ATOM 13828 N PHE A1733 -70.943 27.206 27.607 1.00132.70 N -ATOM 13829 CA PHE A1733 -72.392 27.065 27.634 1.00123.45 C -ATOM 13830 C PHE A1733 -72.855 27.182 29.080 1.00128.59 C -ATOM 13831 O PHE A1733 -72.047 27.347 29.998 1.00131.47 O -ATOM 13832 CB PHE A1733 -72.834 25.747 26.985 1.00122.01 C -ATOM 13833 CG PHE A1733 -72.607 24.533 27.842 1.00123.85 C -ATOM 13834 CD1 PHE A1733 -71.325 24.076 28.099 1.00128.31 C -ATOM 13835 CD2 PHE A1733 -73.680 23.836 28.373 1.00122.35 C -ATOM 13836 CE1 PHE A1733 -71.117 22.954 28.882 1.00124.15 C -ATOM 13837 CE2 PHE A1733 -73.478 22.714 29.157 1.00125.07 C -ATOM 13838 CZ PHE A1733 -72.194 22.272 29.412 1.00121.10 C -ATOM 13839 N SER A1734 -74.170 27.103 29.280 1.00135.71 N -ATOM 13840 CA SER A1734 -74.759 27.281 30.600 1.00134.42 C -ATOM 13841 C SER A1734 -75.942 26.339 30.776 1.00128.20 C -ATOM 13842 O SER A1734 -76.679 26.058 29.827 1.00117.23 O -ATOM 13843 CB SER A1734 -75.207 28.733 30.819 1.00137.37 C -ATOM 13844 OG SER A1734 -75.795 28.901 32.096 1.00145.16 O -ATOM 13845 N VAL A1735 -76.113 25.860 32.007 1.00138.03 N -ATOM 13846 CA VAL A1735 -77.197 24.948 32.369 1.00143.01 C -ATOM 13847 C VAL A1735 -77.624 25.256 33.799 1.00139.88 C -ATOM 13848 O VAL A1735 -76.781 25.394 34.690 1.00140.82 O -ATOM 13849 CB VAL A1735 -76.773 23.470 32.228 1.00133.90 C -ATOM 13850 CG1 VAL A1735 -77.599 22.581 33.142 1.00127.39 C -ATOM 13851 CG2 VAL A1735 -76.904 23.011 30.779 1.00135.98 C -ATOM 13852 N ASP A1736 -78.932 25.370 34.019 1.00146.44 N -ATOM 13853 CA ASP A1736 -79.456 25.623 35.359 1.00152.31 C -ATOM 13854 C ASP A1736 -80.614 24.683 35.686 1.00145.79 C -ATOM 13855 O ASP A1736 -80.802 24.288 36.837 1.00143.63 O -ATOM 13856 CB ASP A1736 -79.907 27.079 35.494 1.00153.21 C -ATOM 13857 CG ASP A1736 -79.797 27.594 36.918 1.00155.08 C -ATOM 13858 OD1 ASP A1736 -79.772 26.765 37.853 1.00155.55 O -ATOM 13859 OD2 ASP A1736 -79.733 28.827 37.102 1.00155.18 O -TER 13860 ASP A1736 -HETATM13861 C10 QA9 a 1 -3.860 -7.283 38.991 1.00 56.35 C -HETATM13862 N12 QA9 a 1 -1.480 -7.767 39.305 1.00 57.04 N -HETATM13863 C13 QA9 a 1 -3.151 -9.567 39.350 1.00 57.10 C -HETATM13864 C02 QA9 a 1 -7.159 -12.308 39.218 1.00 52.00 C -HETATM13865 C08 QA9 a 1 -5.470 -9.069 39.040 1.00 58.61 C -HETATM13866 C09 QA9 a 1 -5.177 -7.720 38.905 1.00 63.22 C -HETATM13867 C11 QA9 a 1 -2.854 -8.213 39.214 1.00 53.65 C -HETATM13868 C14 QA9 a 1 -4.470 -9.998 39.262 1.00 61.35 C -HETATM13869 N01 QA9 a 1 -7.454 -13.551 39.921 1.00 50.85 N -HETATM13870 N03 QA9 a 1 -6.559 -12.367 38.123 1.00 57.93 N -HETATM13871 N04 QA9 a 1 -7.538 -11.010 39.771 1.00 55.76 N -HETATM13872 O06 QA9 a 1 -7.591 -9.768 37.533 1.00 66.85 O -HETATM13873 O07 QA9 a 1 -8.011 -8.409 39.229 1.00 66.91 O -HETATM13874 S05 QA9 a 1 -7.192 -9.575 38.913 1.00 94.33 S -CONECT138611386613867 -CONECT1386213867 -CONECT138631386713868 -CONECT13864138691387013871 -CONECT13865138661386813874 -CONECT138661386113865 -CONECT13867138611386213863 -CONECT138681386313865 -CONECT1386913864 -CONECT1387013864 -CONECT138711386413874 -CONECT1387213874 -CONECT1387313874 -CONECT1387413865138711387213873 -END diff --git a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/predicted/AF-O75643.pdb b/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/predicted/AF-O75643.pdb deleted file mode 100644 index 31139b2f0..000000000 --- a/tests/test_data/system_instance_dataframe/plinder_final_dir_structure/predicted/AF-O75643.pdb +++ /dev/null @@ -1,17398 +0,0 @@ -HEADER 01-JUN-22 -TITLE ALPHAFOLD MONOMER V2.0 PREDICTION FOR U5 SMALL NUCLEAR -TITLE 2 RIBONUCLEOPROTEIN 200 KDA HELICASE (O75643) -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: U5 SMALL NUCLEAR RIBONUCLEOPROTEIN 200 KDA HELICASE; -COMPND 3 CHAIN: A -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; -SOURCE 3 ORGANISM_TAXID: 9606 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH JOHN JUMPER, RICHARD EVANS, ALEXANDER PRITZEL, TIM GREEN, -REMARK 1 AUTH 2 MICHAEL FIGURNOV, OLAF RONNEBERGER, KATHRYN TUNYASUVUNAKOOL, -REMARK 1 AUTH 3 RUSS BATES, AUGUSTIN ZIDEK, ANNA POTAPENKO, ALEX BRIDGLAND, -REMARK 1 AUTH 4 CLEMENS MEYER, SIMON A A KOHL, ANDREW J BALLARD, -REMARK 1 AUTH 5 ANDREW COWIE, BERNARDINO ROMERA-PAREDES, STANISLAV NIKOLOV, -REMARK 1 AUTH 6 RISHUB JAIN, JONAS ADLER, TREVOR BACK, STIG PETERSEN, -REMARK 1 AUTH 7 DAVID REIMAN, ELLEN CLANCY, MICHAL ZIELINSKI, -REMARK 1 AUTH 8 MARTIN STEINEGGER, MICHALINA PACHOLSKA, TAMAS BERGHAMMER, -REMARK 1 AUTH 9 DAVID SILVER, ORIOL VINYALS, ANDREW W SENIOR, -REMARK 1 AUTH10 KORAY KAVUKCUOGLU, PUSHMEET KOHLI, DEMIS HASSABIS -REMARK 1 TITL HIGHLY ACCURATE PROTEIN STRUCTURE PREDICTION WITH ALPHAFOLD -REMARK 1 REF NATURE V. 596 583 2021 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 PMID 34265844 -REMARK 1 DOI 10.1038/s41586-021-03819-2 -REMARK 1 -REMARK 1 DISCLAIMERS -REMARK 1 ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE -REMARK 1 INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD -REMARK 1 BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY -REMARK 1 OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT -REMARK 1 USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD -REMARK 1 PARTY. THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR -REMARK 1 PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT -REMARK 1 CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR -REMARK 1 ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. -DBREF XXXX A 1 2136 UNP O75643 U520_HUMAN 1 2136 -SEQRES 1 A 2136 MET ALA ASP VAL THR ALA ARG SER LEU GLN TYR GLU TYR -SEQRES 2 A 2136 LYS ALA ASN SER ASN LEU VAL LEU GLN ALA ASP ARG SER -SEQRES 3 A 2136 LEU ILE ASP ARG THR ARG ARG ASP GLU PRO THR GLY GLU -SEQRES 4 A 2136 VAL LEU SER LEU VAL GLY LYS LEU GLU GLY THR ARG MET -SEQRES 5 A 2136 GLY ASP LYS ALA GLN ARG THR LYS PRO GLN MET GLN GLU -SEQRES 6 A 2136 GLU ARG ARG ALA LYS ARG ARG LYS ARG ASP GLU ASP ARG -SEQRES 7 A 2136 HIS ASP ILE ASN LYS MET LYS GLY TYR THR LEU LEU SER -SEQRES 8 A 2136 GLU GLY ILE ASP GLU MET VAL GLY ILE ILE TYR LYS PRO -SEQRES 9 A 2136 LYS THR LYS GLU THR ARG GLU THR TYR GLU VAL LEU LEU -SEQRES 10 A 2136 SER PHE ILE GLN ALA ALA LEU GLY ASP GLN PRO ARG ASP -SEQRES 11 A 2136 ILE LEU CYS GLY ALA ALA ASP GLU VAL LEU ALA VAL LEU -SEQRES 12 A 2136 LYS ASN GLU LYS LEU ARG ASP LYS GLU ARG ARG LYS GLU -SEQRES 13 A 2136 ILE ASP LEU LEU LEU GLY GLN THR ASP ASP THR ARG TYR -SEQRES 14 A 2136 HIS VAL LEU VAL ASN LEU GLY LYS LYS ILE THR ASP TYR -SEQRES 15 A 2136 GLY GLY ASP LYS GLU ILE GLN ASN MET ASP ASP ASN ILE -SEQRES 16 A 2136 ASP GLU THR TYR GLY VAL ASN VAL GLN PHE GLU SER ASP -SEQRES 17 A 2136 GLU GLU GLU GLY ASP GLU ASP VAL TYR GLY GLU VAL ARG -SEQRES 18 A 2136 GLU GLU ALA SER ASP ASP ASP MET GLU GLY ASP GLU ALA -SEQRES 19 A 2136 VAL VAL ARG CYS THR LEU SER ALA ASN LEU VAL ALA SER -SEQRES 20 A 2136 GLY GLU LEU MET SER SER LYS LYS LYS ASP LEU HIS PRO -SEQRES 21 A 2136 ARG ASP ILE ASP ALA PHE TRP LEU GLN ARG GLN LEU SER -SEQRES 22 A 2136 ARG PHE TYR ASP ASP ALA ILE VAL SER GLN LYS LYS ALA -SEQRES 23 A 2136 ASP GLU VAL LEU GLU ILE LEU LYS THR ALA SER ASP ASP -SEQRES 24 A 2136 ARG GLU CYS GLU ASN GLN LEU VAL LEU LEU LEU GLY PHE -SEQRES 25 A 2136 ASN THR PHE ASP PHE ILE LYS VAL LEU ARG GLN HIS ARG -SEQRES 26 A 2136 MET MET ILE LEU TYR CYS THR LEU LEU ALA SER ALA GLN -SEQRES 27 A 2136 SER GLU ALA GLU LYS GLU ARG ILE MET GLY LYS MET GLU -SEQRES 28 A 2136 ALA ASP PRO GLU LEU SER LYS PHE LEU TYR GLN LEU HIS -SEQRES 29 A 2136 GLU THR GLU LYS GLU ASP LEU ILE ARG GLU GLU ARG SER -SEQRES 30 A 2136 ARG ARG GLU ARG VAL ARG GLN SER ARG MET ASP THR ASP -SEQRES 31 A 2136 LEU GLU THR MET ASP LEU ASP GLN GLY GLY GLU ALA LEU -SEQRES 32 A 2136 ALA PRO ARG GLN VAL LEU ASP LEU GLU ASP LEU VAL PHE -SEQRES 33 A 2136 THR GLN GLY SER HIS PHE MET ALA ASN LYS ARG CYS GLN -SEQRES 34 A 2136 LEU PRO ASP GLY SER PHE ARG ARG GLN ARG LYS GLY TYR -SEQRES 35 A 2136 GLU GLU VAL HIS VAL PRO ALA LEU LYS PRO LYS PRO PHE -SEQRES 36 A 2136 GLY SER GLU GLU GLN LEU LEU PRO VAL GLU LYS LEU PRO -SEQRES 37 A 2136 LYS TYR ALA GLN ALA GLY PHE GLU GLY PHE LYS THR LEU -SEQRES 38 A 2136 ASN ARG ILE GLN SER LYS LEU TYR ARG ALA ALA LEU GLU -SEQRES 39 A 2136 THR ASP GLU ASN LEU LEU LEU CYS ALA PRO THR GLY ALA -SEQRES 40 A 2136 GLY LYS THR ASN VAL ALA LEU MET CYS MET LEU ARG GLU -SEQRES 41 A 2136 ILE GLY LYS HIS ILE ASN MET ASP GLY THR ILE ASN VAL -SEQRES 42 A 2136 ASP ASP PHE LYS ILE ILE TYR ILE ALA PRO MET ARG SER -SEQRES 43 A 2136 LEU VAL GLN GLU MET VAL GLY SER PHE GLY LYS ARG LEU -SEQRES 44 A 2136 ALA THR TYR GLY ILE THR VAL ALA GLU LEU THR GLY ASP -SEQRES 45 A 2136 HIS GLN LEU CYS LYS GLU GLU ILE SER ALA THR GLN ILE -SEQRES 46 A 2136 ILE VAL CYS THR PRO GLU LYS TRP ASP ILE ILE THR ARG -SEQRES 47 A 2136 LYS GLY GLY GLU ARG THR TYR THR GLN LEU VAL ARG LEU -SEQRES 48 A 2136 ILE ILE LEU ASP GLU ILE HIS LEU LEU HIS ASP ASP ARG -SEQRES 49 A 2136 GLY PRO VAL LEU GLU ALA LEU VAL ALA ARG ALA ILE ARG -SEQRES 50 A 2136 ASN ILE GLU MET THR GLN GLU ASP VAL ARG LEU ILE GLY -SEQRES 51 A 2136 LEU SER ALA THR LEU PRO ASN TYR GLU ASP VAL ALA THR -SEQRES 52 A 2136 PHE LEU ARG VAL ASP PRO ALA LYS GLY LEU PHE TYR PHE -SEQRES 53 A 2136 ASP ASN SER PHE ARG PRO VAL PRO LEU GLU GLN THR TYR -SEQRES 54 A 2136 VAL GLY ILE THR GLU LYS LYS ALA ILE LYS ARG PHE GLN -SEQRES 55 A 2136 ILE MET ASN GLU ILE VAL TYR GLU LYS ILE MET GLU HIS -SEQRES 56 A 2136 ALA GLY LYS ASN GLN VAL LEU VAL PHE VAL HIS SER ARG -SEQRES 57 A 2136 LYS GLU THR GLY LYS THR ALA ARG ALA ILE ARG ASP MET -SEQRES 58 A 2136 CYS LEU GLU LYS ASP THR LEU GLY LEU PHE LEU ARG GLU -SEQRES 59 A 2136 GLY SER ALA SER THR GLU VAL LEU ARG THR GLU ALA GLU -SEQRES 60 A 2136 GLN CYS LYS ASN LEU GLU LEU LYS ASP LEU LEU PRO TYR -SEQRES 61 A 2136 GLY PHE ALA ILE HIS HIS ALA GLY MET THR ARG VAL ASP -SEQRES 62 A 2136 ARG THR LEU VAL GLU ASP LEU PHE ALA ASP LYS HIS ILE -SEQRES 63 A 2136 GLN VAL LEU VAL SER THR ALA THR LEU ALA TRP GLY VAL -SEQRES 64 A 2136 ASN LEU PRO ALA HIS THR VAL ILE ILE LYS GLY THR GLN -SEQRES 65 A 2136 VAL TYR SER PRO GLU LYS GLY ARG TRP THR GLU LEU GLY -SEQRES 66 A 2136 ALA LEU ASP ILE LEU GLN MET LEU GLY ARG ALA GLY ARG -SEQRES 67 A 2136 PRO GLN TYR ASP THR LYS GLY GLU GLY ILE LEU ILE THR -SEQRES 68 A 2136 SER HIS GLY GLU LEU GLN TYR TYR LEU SER LEU LEU ASN -SEQRES 69 A 2136 GLN GLN LEU PRO ILE GLU SER GLN MET VAL SER LYS LEU -SEQRES 70 A 2136 PRO ASP MET LEU ASN ALA GLU ILE VAL LEU GLY ASN VAL -SEQRES 71 A 2136 GLN ASN ALA LYS ASP ALA VAL ASN TRP LEU GLY TYR ALA -SEQRES 72 A 2136 TYR LEU TYR ILE ARG MET LEU ARG SER PRO THR LEU TYR -SEQRES 73 A 2136 GLY ILE SER HIS ASP ASP LEU LYS GLY ASP PRO LEU LEU -SEQRES 74 A 2136 ASP GLN ARG ARG LEU ASP LEU VAL HIS THR ALA ALA LEU -SEQRES 75 A 2136 MET LEU ASP LYS ASN ASN LEU VAL LYS TYR ASP LYS LYS -SEQRES 76 A 2136 THR GLY ASN PHE GLN VAL THR GLU LEU GLY ARG ILE ALA -SEQRES 77 A 2136 SER HIS TYR TYR ILE THR ASN ASP THR VAL GLN THR TYR -SEQRES 78 A 2136 ASN GLN LEU LEU LYS PRO THR LEU SER GLU ILE GLU LEU -SEQRES 79 A 2136 PHE ARG VAL PHE SER LEU SER SER GLU PHE LYS ASN ILE -SEQRES 80 A 2136 THR VAL ARG GLU GLU GLU LYS LEU GLU LEU GLN LYS LEU -SEQRES 81 A 2136 LEU GLU ARG VAL PRO ILE PRO VAL LYS GLU SER ILE GLU -SEQRES 82 A 2136 GLU PRO SER ALA LYS ILE ASN VAL LEU LEU GLN ALA PHE -SEQRES 83 A 2136 ILE SER GLN LEU LYS LEU GLU GLY PHE ALA LEU MET ALA -SEQRES 84 A 2136 ASP MET VAL TYR VAL THR GLN SER ALA GLY ARG LEU MET -SEQRES 85 A 2136 ARG ALA ILE PHE GLU ILE VAL LEU ASN ARG GLY TRP ALA -SEQRES 86 A 2136 GLN LEU THR ASP LYS THR LEU ASN LEU CYS LYS MET ILE -SEQRES 87 A 2136 ASP LYS ARG MET TRP GLN SER MET CYS PRO LEU ARG GLN -SEQRES 88 A 2136 PHE ARG LYS LEU PRO GLU GLU VAL VAL LYS LYS ILE GLU -SEQRES 89 A 2136 LYS LYS ASN PHE PRO PHE GLU ARG LEU TYR ASP LEU ASN -SEQRES 90 A 2136 HIS ASN GLU ILE GLY GLU LEU ILE ARG MET PRO LYS MET -SEQRES 91 A 2136 GLY LYS THR ILE HIS LYS TYR VAL HIS LEU PHE PRO LYS -SEQRES 92 A 2136 LEU GLU LEU SER VAL HIS LEU GLN PRO ILE THR ARG SER -SEQRES 93 A 2136 THR LEU LYS VAL GLU LEU THR ILE THR PRO ASP PHE GLN -SEQRES 94 A 2136 TRP ASP GLU LYS VAL HIS GLY SER SER GLU ALA PHE TRP -SEQRES 95 A 2136 ILE LEU VAL GLU ASP VAL ASP SER GLU VAL ILE LEU HIS -SEQRES 96 A 2136 HIS GLU TYR PHE LEU LEU LYS ALA LYS TYR ALA GLN ASP -SEQRES 97 A 2136 GLU HIS LEU ILE THR PHE PHE VAL PRO VAL PHE GLU PRO -SEQRES 98 A 2136 LEU PRO PRO GLN TYR PHE ILE ARG VAL VAL SER ASP ARG -SEQRES 99 A 2136 TRP LEU SER CYS GLU THR GLN LEU PRO VAL SER PHE ARG -SEQRES 100 A 2136 HIS LEU ILE LEU PRO GLU LYS TYR PRO PRO PRO THR GLU -SEQRES 101 A 2136 LEU LEU ASP LEU GLN PRO LEU PRO VAL SER ALA LEU ARG -SEQRES 102 A 2136 ASN SER ALA PHE GLU SER LEU TYR GLN ASP LYS PHE PRO -SEQRES 103 A 2136 PHE PHE ASN PRO ILE GLN THR GLN VAL PHE ASN THR VAL -SEQRES 104 A 2136 TYR ASN SER ASP ASP ASN VAL PHE VAL GLY ALA PRO THR -SEQRES 105 A 2136 GLY SER GLY LYS THR ILE CYS ALA GLU PHE ALA ILE LEU -SEQRES 106 A 2136 ARG MET LEU LEU GLN SER SER GLU GLY ARG CYS VAL TYR -SEQRES 107 A 2136 ILE THR PRO MET GLU ALA LEU ALA GLU GLN VAL TYR MET -SEQRES 108 A 2136 ASP TRP TYR GLU LYS PHE GLN ASP ARG LEU ASN LYS LYS -SEQRES 109 A 2136 VAL VAL LEU LEU THR GLY GLU THR SER THR ASP LEU LYS -SEQRES 110 A 2136 LEU LEU GLY LYS GLY ASN ILE ILE ILE SER THR PRO GLU -SEQRES 111 A 2136 LYS TRP ASP ILE LEU SER ARG ARG TRP LYS GLN ARG LYS -SEQRES 112 A 2136 ASN VAL GLN ASN ILE ASN LEU PHE VAL VAL ASP GLU VAL -SEQRES 113 A 2136 HIS LEU ILE GLY GLY GLU ASN GLY PRO VAL LEU GLU VAL -SEQRES 114 A 2136 ILE CYS SER ARG MET ARG TYR ILE SER SER GLN ILE GLU -SEQRES 115 A 2136 ARG PRO ILE ARG ILE VAL ALA LEU SER SER SER LEU SER -SEQRES 116 A 2136 ASN ALA LYS ASP VAL ALA HIS TRP LEU GLY CYS SER ALA -SEQRES 117 A 2136 THR SER THR PHE ASN PHE HIS PRO ASN VAL ARG PRO VAL -SEQRES 118 A 2136 PRO LEU GLU LEU HIS ILE GLN GLY PHE ASN ILE SER HIS -SEQRES 119 A 2136 THR GLN THR ARG LEU LEU SER MET ALA LYS PRO VAL TYR -SEQRES 120 A 2136 HIS ALA ILE THR LYS HIS SER PRO LYS LYS PRO VAL ILE -SEQRES 121 A 2136 VAL PHE VAL PRO SER ARG LYS GLN THR ARG LEU THR ALA -SEQRES 122 A 2136 ILE ASP ILE LEU THR THR CYS ALA ALA ASP ILE GLN ARG -SEQRES 123 A 2136 GLN ARG PHE LEU HIS CYS THR GLU LYS ASP LEU ILE PRO -SEQRES 124 A 2136 TYR LEU GLU LYS LEU SER ASP SER THR LEU LYS GLU THR -SEQRES 125 A 2136 LEU LEU ASN GLY VAL GLY TYR LEU HIS GLU GLY LEU SER -SEQRES 126 A 2136 PRO MET GLU ARG ARG LEU VAL GLU GLN LEU PHE SER SER -SEQRES 127 A 2136 GLY ALA ILE GLN VAL VAL VAL ALA SER ARG SER LEU CYS -SEQRES 128 A 2136 TRP GLY MET ASN VAL ALA ALA HIS LEU VAL ILE ILE MET -SEQRES 129 A 2136 ASP THR GLN TYR TYR ASN GLY LYS ILE HIS ALA TYR VAL -SEQRES 130 A 2136 ASP TYR PRO ILE TYR ASP VAL LEU GLN MET VAL GLY HIS -SEQRES 131 A 2136 ALA ASN ARG PRO LEU GLN ASP ASP GLU GLY ARG CYS VAL -SEQRES 132 A 2136 ILE MET CYS GLN GLY SER LYS LYS ASP PHE PHE LYS LYS -SEQRES 133 A 2136 PHE LEU TYR GLU PRO LEU PRO VAL GLU SER HIS LEU ASP -SEQRES 134 A 2136 HIS CYS MET HIS ASP HIS PHE ASN ALA GLU ILE VAL THR -SEQRES 135 A 2136 LYS THR ILE GLU ASN LYS GLN ASP ALA VAL ASP TYR LEU -SEQRES 136 A 2136 THR TRP THR PHE LEU TYR ARG ARG MET THR GLN ASN PRO -SEQRES 137 A 2136 ASN TYR TYR ASN LEU GLN GLY ILE SER HIS ARG HIS LEU -SEQRES 138 A 2136 SER ASP HIS LEU SER GLU LEU VAL GLU GLN THR LEU SER -SEQRES 139 A 2136 ASP LEU GLU GLN SER LYS CYS ILE SER ILE GLU ASP GLU -SEQRES 140 A 2136 MET ASP VAL ALA PRO LEU ASN LEU GLY MET ILE ALA ALA -SEQRES 141 A 2136 TYR TYR TYR ILE ASN TYR THR THR ILE GLU LEU PHE SER -SEQRES 142 A 2136 MET SER LEU ASN ALA LYS THR LYS VAL ARG GLY LEU ILE -SEQRES 143 A 2136 GLU ILE ILE SER ASN ALA ALA GLU TYR GLU ASN ILE PRO -SEQRES 144 A 2136 ILE ARG HIS HIS GLU ASP ASN LEU LEU ARG GLN LEU ALA -SEQRES 145 A 2136 GLN LYS VAL PRO HIS LYS LEU ASN ASN PRO LYS PHE ASN -SEQRES 146 A 2136 ASP PRO HIS VAL LYS THR ASN LEU LEU LEU GLN ALA HIS -SEQRES 147 A 2136 LEU SER ARG MET GLN LEU SER ALA GLU LEU GLN SER ASP -SEQRES 148 A 2136 THR GLU GLU ILE LEU SER LYS ALA ILE ARG LEU ILE GLN -SEQRES 149 A 2136 ALA CYS VAL ASP VAL LEU SER SER ASN GLY TRP LEU SER -SEQRES 150 A 2136 PRO ALA LEU ALA ALA MET GLU LEU ALA GLN MET VAL THR -SEQRES 151 A 2136 GLN ALA MET TRP SER LYS ASP SER TYR LEU LYS GLN LEU -SEQRES 152 A 2136 PRO HIS PHE THR SER GLU HIS ILE LYS ARG CYS THR ASP -SEQRES 153 A 2136 LYS GLY VAL GLU SER VAL PHE ASP ILE MET GLU MET GLU -SEQRES 154 A 2136 ASP GLU GLU ARG ASN ALA LEU LEU GLN LEU THR ASP SER -SEQRES 155 A 2136 GLN ILE ALA ASP VAL ALA ARG PHE CYS ASN ARG TYR PRO -SEQRES 156 A 2136 ASN ILE GLU LEU SER TYR GLU VAL VAL ASP LYS ASP SER -SEQRES 157 A 2136 ILE ARG SER GLY GLY PRO VAL VAL VAL LEU VAL GLN LEU -SEQRES 158 A 2136 GLU ARG GLU GLU GLU VAL THR GLY PRO VAL ILE ALA PRO -SEQRES 159 A 2136 LEU PHE PRO GLN LYS ARG GLU GLU GLY TRP TRP VAL VAL -SEQRES 160 A 2136 ILE GLY ASP ALA LYS SER ASN SER LEU ILE SER ILE LYS -SEQRES 161 A 2136 ARG LEU THR LEU GLN GLN LYS ALA LYS VAL LYS LEU ASP -SEQRES 162 A 2136 PHE VAL ALA PRO ALA THR GLY ALA HIS ASN TYR THR LEU -SEQRES 163 A 2136 TYR PHE MET SER ASP ALA TYR MET GLY CYS ASP GLN GLU -SEQRES 164 A 2136 TYR LYS PHE SER VAL ASP VAL LYS GLU ALA GLU THR ASP -SEQRES 165 A 2136 SER ASP SER ASP -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 1.000000 0.000000 0.000000 0.00000 -SCALE2 0.000000 1.000000 0.000000 0.00000 -SCALE3 0.000000 0.000000 1.000000 0.00000 -MODEL 1 -ATOM 1 N MET A 1 -18.167 43.898 -26.763 1.00 40.86 N -ATOM 2 CA MET A 1 -19.349 44.798 -26.829 1.00 40.86 C -ATOM 3 C MET A 1 -20.363 44.325 -27.862 1.00 40.86 C -ATOM 4 CB MET A 1 -19.019 46.286 -27.049 1.00 40.86 C -ATOM 5 O MET A 1 -21.515 44.192 -27.481 1.00 40.86 O -ATOM 6 CG MET A 1 -18.489 46.979 -25.787 1.00 40.86 C -ATOM 7 SD MET A 1 -18.495 48.786 -25.926 1.00 40.86 S -ATOM 8 CE MET A 1 -17.561 49.251 -24.441 1.00 40.86 C -ATOM 9 N ALA A 2 -19.972 44.046 -29.114 1.00 39.89 N -ATOM 10 CA ALA A 2 -20.898 43.595 -30.164 1.00 39.89 C -ATOM 11 C ALA A 2 -21.804 42.415 -29.739 1.00 39.89 C -ATOM 12 CB ALA A 2 -20.063 43.236 -31.400 1.00 39.89 C -ATOM 13 O ALA A 2 -23.006 42.449 -29.985 1.00 39.89 O -ATOM 14 N ASP A 3 -21.263 41.438 -29.008 1.00 47.00 N -ATOM 15 CA ASP A 3 -21.992 40.251 -28.527 1.00 47.00 C -ATOM 16 C ASP A 3 -23.090 40.570 -27.502 1.00 47.00 C -ATOM 17 CB ASP A 3 -20.988 39.274 -27.898 1.00 47.00 C -ATOM 18 O ASP A 3 -24.075 39.841 -27.385 1.00 47.00 O -ATOM 19 CG ASP A 3 -19.758 39.153 -28.787 1.00 47.00 C -ATOM 20 OD1 ASP A 3 -19.829 38.386 -29.765 1.00 47.00 O -ATOM 21 OD2 ASP A 3 -18.846 39.988 -28.554 1.00 47.00 O -ATOM 22 N VAL A 4 -22.952 41.684 -26.774 1.00 58.01 N -ATOM 23 CA VAL A 4 -23.976 42.168 -25.835 1.00 58.01 C -ATOM 24 C VAL A 4 -25.169 42.713 -26.621 1.00 58.01 C -ATOM 25 CB VAL A 4 -23.403 43.218 -24.861 1.00 58.01 C -ATOM 26 O VAL A 4 -26.309 42.389 -26.301 1.00 58.01 O -ATOM 27 CG1 VAL A 4 -24.440 43.651 -23.818 1.00 58.01 C -ATOM 28 CG2 VAL A 4 -22.183 42.674 -24.100 1.00 58.01 C -ATOM 29 N THR A 5 -24.908 43.454 -27.704 1.00 55.89 N -ATOM 30 CA THR A 5 -25.939 43.926 -28.639 1.00 55.89 C -ATOM 31 C THR A 5 -26.593 42.769 -29.402 1.00 55.89 C -ATOM 32 CB THR A 5 -25.353 44.920 -29.658 1.00 55.89 C -ATOM 33 O THR A 5 -27.798 42.794 -29.640 1.00 55.89 O -ATOM 34 CG2 THR A 5 -26.423 45.866 -30.201 1.00 55.89 C -ATOM 35 OG1 THR A 5 -24.352 45.739 -29.090 1.00 55.89 O -ATOM 36 N ALA A 6 -25.824 41.733 -29.756 1.00 58.45 N -ATOM 37 CA ALA A 6 -26.344 40.538 -30.420 1.00 58.45 C -ATOM 38 C ALA A 6 -27.319 39.761 -29.516 1.00 58.45 C -ATOM 39 CB ALA A 6 -25.163 39.670 -30.874 1.00 58.45 C -ATOM 40 O ALA A 6 -28.426 39.430 -29.941 1.00 58.45 O -ATOM 41 N ARG A 7 -26.957 39.539 -28.243 1.00 48.68 N -ATOM 42 CA ARG A 7 -27.816 38.839 -27.270 1.00 48.68 C -ATOM 43 C ARG A 7 -29.051 39.642 -26.843 1.00 48.68 C -ATOM 44 CB ARG A 7 -26.979 38.377 -26.064 1.00 48.68 C -ATOM 45 O ARG A 7 -30.033 39.036 -26.426 1.00 48.68 O -ATOM 46 CG ARG A 7 -26.088 37.178 -26.430 1.00 48.68 C -ATOM 47 CD ARG A 7 -25.274 36.684 -25.226 1.00 48.68 C -ATOM 48 NE ARG A 7 -24.542 35.440 -25.546 1.00 48.68 N -ATOM 49 NH1 ARG A 7 -23.572 35.075 -23.493 1.00 48.68 N -ATOM 50 NH2 ARG A 7 -23.233 33.616 -25.141 1.00 48.68 N -ATOM 51 CZ ARG A 7 -23.788 34.721 -24.729 1.00 48.68 C -ATOM 52 N SER A 8 -29.059 40.972 -26.983 1.00 49.37 N -ATOM 53 CA SER A 8 -30.244 41.800 -26.694 1.00 49.37 C -ATOM 54 C SER A 8 -31.268 41.891 -27.837 1.00 49.37 C -ATOM 55 CB SER A 8 -29.835 43.202 -26.223 1.00 49.37 C -ATOM 56 O SER A 8 -32.302 42.523 -27.655 1.00 49.37 O -ATOM 57 OG SER A 8 -29.161 43.936 -27.228 1.00 49.37 O -ATOM 58 N LEU A 9 -30.997 41.304 -29.011 1.00 44.37 N -ATOM 59 CA LEU A 9 -31.850 41.412 -30.208 1.00 44.37 C -ATOM 60 C LEU A 9 -32.651 40.138 -30.544 1.00 44.37 C -ATOM 61 CB LEU A 9 -30.986 41.896 -31.394 1.00 44.37 C -ATOM 62 O LEU A 9 -33.356 40.117 -31.548 1.00 44.37 O -ATOM 63 CG LEU A 9 -30.696 43.409 -31.382 1.00 44.37 C -ATOM 64 CD1 LEU A 9 -29.630 43.744 -32.427 1.00 44.37 C -ATOM 65 CD2 LEU A 9 -31.939 44.240 -31.718 1.00 44.37 C -ATOM 66 N GLN A 10 -32.569 39.083 -29.726 1.00 40.90 N -ATOM 67 CA GLN A 10 -33.187 37.775 -30.014 1.00 40.90 C -ATOM 68 C GLN A 10 -34.541 37.518 -29.318 1.00 40.90 C -ATOM 69 CB GLN A 10 -32.158 36.654 -29.783 1.00 40.90 C -ATOM 70 O GLN A 10 -35.062 36.409 -29.394 1.00 40.90 O -ATOM 71 CG GLN A 10 -31.045 36.701 -30.844 1.00 40.90 C -ATOM 72 CD GLN A 10 -30.084 35.522 -30.729 1.00 40.90 C -ATOM 73 NE2 GLN A 10 -29.796 34.829 -31.809 1.00 40.90 N -ATOM 74 OE1 GLN A 10 -29.562 35.207 -29.673 1.00 40.90 O -ATOM 75 N TYR A 11 -35.146 38.531 -28.688 1.00 39.10 N -ATOM 76 CA TYR A 11 -36.482 38.441 -28.084 1.00 39.10 C -ATOM 77 C TYR A 11 -37.439 39.495 -28.664 1.00 39.10 C -ATOM 78 CB TYR A 11 -36.380 38.552 -26.550 1.00 39.10 C -ATOM 79 O TYR A 11 -37.513 40.598 -28.135 1.00 39.10 O -ATOM 80 CG TYR A 11 -35.938 37.283 -25.845 1.00 39.10 C -ATOM 81 CD1 TYR A 11 -36.897 36.312 -25.493 1.00 39.10 C -ATOM 82 CD2 TYR A 11 -34.580 37.075 -25.530 1.00 39.10 C -ATOM 83 CE1 TYR A 11 -36.502 35.135 -24.829 1.00 39.10 C -ATOM 84 CE2 TYR A 11 -34.180 35.896 -24.871 1.00 39.10 C -ATOM 85 OH TYR A 11 -34.770 33.780 -23.887 1.00 39.10 O -ATOM 86 CZ TYR A 11 -35.143 34.923 -24.521 1.00 39.10 C -ATOM 87 N GLU A 12 -38.153 39.150 -29.747 1.00 32.44 N -ATOM 88 CA GLU A 12 -39.621 39.293 -29.916 1.00 32.44 C -ATOM 89 C GLU A 12 -40.097 39.150 -31.392 1.00 32.44 C -ATOM 90 CB GLU A 12 -40.219 40.600 -29.334 1.00 32.44 C -ATOM 91 O GLU A 12 -39.404 39.517 -32.334 1.00 32.44 O -ATOM 92 CG GLU A 12 -40.688 40.472 -27.868 1.00 32.44 C -ATOM 93 CD GLU A 12 -41.644 41.603 -27.435 1.00 32.44 C -ATOM 94 OE1 GLU A 12 -42.465 41.343 -26.526 1.00 32.44 O -ATOM 95 OE2 GLU A 12 -41.618 42.699 -28.044 1.00 32.44 O -ATOM 96 N TYR A 13 -41.352 38.697 -31.551 1.00 33.60 N -ATOM 97 CA TYR A 13 -42.246 38.761 -32.731 1.00 33.60 C -ATOM 98 C TYR A 13 -42.007 37.937 -34.027 1.00 33.60 C -ATOM 99 CB TYR A 13 -42.574 40.223 -33.089 1.00 33.60 C -ATOM 100 O TYR A 13 -41.169 38.264 -34.856 1.00 33.60 O -ATOM 101 CG TYR A 13 -43.544 40.883 -32.134 1.00 33.60 C -ATOM 102 CD1 TYR A 13 -44.882 40.441 -32.072 1.00 33.60 C -ATOM 103 CD2 TYR A 13 -43.096 41.887 -31.258 1.00 33.60 C -ATOM 104 CE1 TYR A 13 -45.756 40.975 -31.105 1.00 33.60 C -ATOM 105 CE2 TYR A 13 -43.952 42.387 -30.262 1.00 33.60 C -ATOM 106 OH TYR A 13 -46.088 42.364 -29.181 1.00 33.60 O -ATOM 107 CZ TYR A 13 -45.278 41.921 -30.174 1.00 33.60 C -ATOM 108 N LYS A 14 -43.027 37.092 -34.304 1.00 35.32 N -ATOM 109 CA LYS A 14 -43.573 36.627 -35.614 1.00 35.32 C -ATOM 110 C LYS A 14 -42.700 35.624 -36.399 1.00 35.32 C -ATOM 111 CB LYS A 14 -43.985 37.835 -36.479 1.00 35.32 C -ATOM 112 O LYS A 14 -41.602 35.959 -36.805 1.00 35.32 O -ATOM 113 CG LYS A 14 -45.110 38.671 -35.838 1.00 35.32 C -ATOM 114 CD LYS A 14 -45.070 40.132 -36.302 1.00 35.32 C -ATOM 115 CE LYS A 14 -46.137 40.944 -35.555 1.00 35.32 C -ATOM 116 NZ LYS A 14 -45.805 42.389 -35.533 1.00 35.32 N -ATOM 117 N ALA A 15 -43.074 34.358 -36.631 1.00 37.51 N -ATOM 118 CA ALA A 15 -44.354 33.689 -36.957 1.00 37.51 C -ATOM 119 C ALA A 15 -44.858 33.880 -38.405 1.00 37.51 C -ATOM 120 CB ALA A 15 -45.478 33.916 -35.931 1.00 37.51 C -ATOM 121 O ALA A 15 -45.182 35.002 -38.790 1.00 37.51 O -ATOM 122 N ASN A 16 -44.976 32.766 -39.157 1.00 33.28 N -ATOM 123 CA ASN A 16 -46.194 32.310 -39.870 1.00 33.28 C -ATOM 124 C ASN A 16 -45.908 31.178 -40.887 1.00 33.28 C -ATOM 125 CB ASN A 16 -46.896 33.456 -40.632 1.00 33.28 C -ATOM 126 O ASN A 16 -45.308 31.443 -41.924 1.00 33.28 O -ATOM 127 CG ASN A 16 -47.855 34.255 -39.770 1.00 33.28 C -ATOM 128 ND2 ASN A 16 -48.262 35.414 -40.229 1.00 33.28 N -ATOM 129 OD1 ASN A 16 -48.289 33.847 -38.704 1.00 33.28 O -ATOM 130 N SER A 17 -46.404 29.958 -40.626 1.00 34.18 N -ATOM 131 CA SER A 17 -46.773 28.923 -41.624 1.00 34.18 C -ATOM 132 C SER A 17 -47.201 27.630 -40.905 1.00 34.18 C -ATOM 133 CB SER A 17 -45.581 28.542 -42.527 1.00 34.18 C -ATOM 134 O SER A 17 -46.383 27.076 -40.180 1.00 34.18 O -ATOM 135 OG SER A 17 -45.925 27.476 -43.394 1.00 34.18 O -ATOM 136 N ASN A 18 -48.400 27.052 -41.039 1.00 37.97 N -ATOM 137 CA ASN A 18 -49.749 27.576 -41.313 1.00 37.97 C -ATOM 138 C ASN A 18 -50.697 26.709 -40.445 1.00 37.97 C -ATOM 139 CB ASN A 18 -50.103 27.427 -42.806 1.00 37.97 C -ATOM 140 O ASN A 18 -50.579 25.492 -40.462 1.00 37.97 O -ATOM 141 CG ASN A 18 -49.573 28.555 -43.668 1.00 37.97 C -ATOM 142 ND2 ASN A 18 -48.784 28.261 -44.673 1.00 37.97 N -ATOM 143 OD1 ASN A 18 -49.831 29.722 -43.421 1.00 37.97 O -ATOM 144 N LEU A 19 -51.504 27.244 -39.523 1.00 34.43 N -ATOM 145 CA LEU A 19 -52.815 27.871 -39.760 1.00 34.43 C -ATOM 146 C LEU A 19 -53.782 27.033 -40.618 1.00 34.43 C -ATOM 147 CB LEU A 19 -52.693 29.306 -40.324 1.00 34.43 C -ATOM 148 O LEU A 19 -53.631 27.006 -41.833 1.00 34.43 O -ATOM 149 CG LEU A 19 -52.462 30.394 -39.263 1.00 34.43 C -ATOM 150 CD1 LEU A 19 -52.047 31.698 -39.944 1.00 34.43 C -ATOM 151 CD2 LEU A 19 -53.738 30.673 -38.458 1.00 34.43 C -ATOM 152 N VAL A 20 -54.854 26.515 -39.995 1.00 33.28 N -ATOM 153 CA VAL A 20 -56.257 26.898 -40.288 1.00 33.28 C -ATOM 154 C VAL A 20 -57.232 26.297 -39.246 1.00 33.28 C -ATOM 155 CB VAL A 20 -56.667 26.576 -41.759 1.00 33.28 C -ATOM 156 O VAL A 20 -57.403 25.092 -39.193 1.00 33.28 O -ATOM 157 CG1 VAL A 20 -58.104 26.092 -42.010 1.00 33.28 C -ATOM 158 CG2 VAL A 20 -56.551 27.859 -42.609 1.00 33.28 C -ATOM 159 N LEU A 21 -57.845 27.189 -38.444 1.00 36.26 N -ATOM 160 CA LEU A 21 -59.238 27.224 -37.920 1.00 36.26 C -ATOM 161 C LEU A 21 -59.850 25.953 -37.244 1.00 36.26 C -ATOM 162 CB LEU A 21 -60.128 27.773 -39.061 1.00 36.26 C -ATOM 163 O LEU A 21 -59.770 24.860 -37.773 1.00 36.26 O -ATOM 164 CG LEU A 21 -59.607 29.044 -39.774 1.00 36.26 C -ATOM 165 CD1 LEU A 21 -60.541 29.446 -40.914 1.00 36.26 C -ATOM 166 CD2 LEU A 21 -59.487 30.233 -38.817 1.00 36.26 C -ATOM 167 N GLN A 22 -60.619 26.035 -36.141 1.00 31.37 N -ATOM 168 CA GLN A 22 -61.619 27.074 -35.826 1.00 31.37 C -ATOM 169 C GLN A 22 -62.149 27.042 -34.357 1.00 31.37 C -ATOM 170 CB GLN A 22 -62.811 26.808 -36.780 1.00 31.37 C -ATOM 171 O GLN A 22 -62.121 26.004 -33.711 1.00 31.37 O -ATOM 172 CG GLN A 22 -63.596 28.053 -37.210 1.00 31.37 C -ATOM 173 CD GLN A 22 -64.465 27.733 -38.425 1.00 31.37 C -ATOM 174 NE2 GLN A 22 -64.101 28.159 -39.616 1.00 31.37 N -ATOM 175 OE1 GLN A 22 -65.487 27.081 -38.332 1.00 31.37 O -ATOM 176 N ALA A 23 -62.753 28.162 -33.918 1.00 30.51 N -ATOM 177 CA ALA A 23 -63.755 28.318 -32.834 1.00 30.51 C -ATOM 178 C ALA A 23 -63.361 28.189 -31.332 1.00 30.51 C -ATOM 179 CB ALA A 23 -65.004 27.493 -33.183 1.00 30.51 C -ATOM 180 O ALA A 23 -63.423 27.122 -30.728 1.00 30.51 O -ATOM 181 N ASP A 24 -63.154 29.351 -30.694 1.00 33.03 N -ATOM 182 CA ASP A 24 -63.310 29.591 -29.242 1.00 33.03 C -ATOM 183 C ASP A 24 -64.779 29.385 -28.789 1.00 33.03 C -ATOM 184 CB ASP A 24 -62.829 31.033 -28.981 1.00 33.03 C -ATOM 185 O ASP A 24 -65.699 29.661 -29.569 1.00 33.03 O -ATOM 186 CG ASP A 24 -62.934 31.521 -27.531 1.00 33.03 C -ATOM 187 OD1 ASP A 24 -63.146 30.677 -26.629 1.00 33.03 O -ATOM 188 OD2 ASP A 24 -62.815 32.752 -27.350 1.00 33.03 O -ATOM 189 N ARG A 25 -65.026 28.869 -27.567 1.00 34.81 N -ATOM 190 CA ARG A 25 -66.379 28.425 -27.151 1.00 34.81 C -ATOM 191 C ARG A 25 -66.745 28.311 -25.658 1.00 34.81 C -ATOM 192 CB ARG A 25 -66.703 27.093 -27.874 1.00 34.81 C -ATOM 193 O ARG A 25 -67.901 27.990 -25.396 1.00 34.81 O -ATOM 194 CG ARG A 25 -67.908 27.285 -28.803 1.00 34.81 C -ATOM 195 CD ARG A 25 -68.278 25.999 -29.543 1.00 34.81 C -ATOM 196 NE ARG A 25 -69.267 26.286 -30.602 1.00 34.81 N -ATOM 197 NH1 ARG A 25 -70.236 24.207 -30.744 1.00 34.81 N -ATOM 198 NH2 ARG A 25 -70.916 25.837 -32.105 1.00 34.81 N -ATOM 199 CZ ARG A 25 -70.132 25.445 -31.140 1.00 34.81 C -ATOM 200 N SER A 26 -65.860 28.541 -24.681 1.00 41.47 N -ATOM 201 CA SER A 26 -66.145 28.214 -23.257 1.00 41.47 C -ATOM 202 C SER A 26 -66.432 29.404 -22.324 1.00 41.47 C -ATOM 203 CB SER A 26 -65.062 27.294 -22.686 1.00 41.47 C -ATOM 204 O SER A 26 -66.643 29.205 -21.129 1.00 41.47 O -ATOM 205 OG SER A 26 -63.801 27.919 -22.780 1.00 41.47 O -ATOM 206 N LEU A 27 -66.509 30.634 -22.846 1.00 38.43 N -ATOM 207 CA LEU A 27 -66.745 31.853 -22.052 1.00 38.43 C -ATOM 208 C LEU A 27 -68.231 32.261 -21.895 1.00 38.43 C -ATOM 209 CB LEU A 27 -65.834 32.990 -22.579 1.00 38.43 C -ATOM 210 O LEU A 27 -68.510 33.383 -21.470 1.00 38.43 O -ATOM 211 CG LEU A 27 -64.774 33.443 -21.556 1.00 38.43 C -ATOM 212 CD1 LEU A 27 -63.804 34.429 -22.208 1.00 38.43 C -ATOM 213 CD2 LEU A 27 -65.387 34.134 -20.333 1.00 38.43 C -ATOM 214 N ILE A 28 -69.195 31.390 -22.235 1.00 37.63 N -ATOM 215 CA ILE A 28 -70.639 31.692 -22.155 1.00 37.63 C -ATOM 216 C ILE A 28 -71.427 30.610 -21.394 1.00 37.63 C -ATOM 217 CB ILE A 28 -71.239 32.017 -23.549 1.00 37.63 C -ATOM 218 O ILE A 28 -71.370 29.421 -21.694 1.00 37.63 O -ATOM 219 CG1 ILE A 28 -70.528 33.257 -24.152 1.00 37.63 C -ATOM 220 CG2 ILE A 28 -72.759 32.269 -23.455 1.00 37.63 C -ATOM 221 CD1 ILE A 28 -71.076 33.752 -25.497 1.00 37.63 C -ATOM 222 N ASP A 29 -72.201 31.089 -20.417 1.00 33.33 N -ATOM 223 CA ASP A 29 -73.200 30.391 -19.598 1.00 33.33 C -ATOM 224 C ASP A 29 -74.236 29.572 -20.417 1.00 33.33 C -ATOM 225 CB ASP A 29 -73.964 31.493 -18.807 1.00 33.33 C -ATOM 226 O ASP A 29 -74.778 30.065 -21.401 1.00 33.33 O -ATOM 227 CG ASP A 29 -73.819 31.486 -17.280 1.00 33.33 C -ATOM 228 OD1 ASP A 29 -73.959 30.404 -16.673 1.00 33.33 O -ATOM 229 OD2 ASP A 29 -73.856 32.568 -16.656 1.00 33.33 O -ATOM 230 N ARG A 30 -74.644 28.410 -19.876 1.00 33.27 N -ATOM 231 CA ARG A 30 -75.987 27.771 -19.988 1.00 33.27 C -ATOM 232 C ARG A 30 -76.595 27.523 -21.384 1.00 33.27 C -ATOM 233 CB ARG A 30 -77.017 28.630 -19.223 1.00 33.27 C -ATOM 234 O ARG A 30 -77.073 28.441 -22.039 1.00 33.27 O -ATOM 235 CG ARG A 30 -76.705 28.872 -17.746 1.00 33.27 C -ATOM 236 CD ARG A 30 -77.437 30.122 -17.239 1.00 33.27 C -ATOM 237 NE ARG A 30 -76.665 30.750 -16.166 1.00 33.27 N -ATOM 238 NH1 ARG A 30 -78.252 32.148 -15.277 1.00 33.27 N -ATOM 239 NH2 ARG A 30 -76.084 32.335 -14.700 1.00 33.27 N -ATOM 240 CZ ARG A 30 -77.015 31.736 -15.376 1.00 33.27 C -ATOM 241 N THR A 31 -76.955 26.263 -21.650 1.00 32.23 N -ATOM 242 CA THR A 31 -78.374 25.800 -21.641 1.00 32.23 C -ATOM 243 C THR A 31 -78.447 24.261 -21.724 1.00 32.23 C -ATOM 244 CB THR A 31 -79.310 26.492 -22.670 1.00 32.23 C -ATOM 245 O THR A 31 -77.440 23.598 -21.488 1.00 32.23 O -ATOM 246 CG2 THR A 31 -80.169 27.556 -21.977 1.00 32.23 C -ATOM 247 OG1 THR A 31 -78.641 27.106 -23.733 1.00 32.23 O -ATOM 248 N ARG A 32 -79.640 23.669 -21.897 1.00 30.27 N -ATOM 249 CA ARG A 32 -79.911 22.226 -21.761 1.00 30.27 C -ATOM 250 C ARG A 32 -80.584 21.648 -23.010 1.00 30.27 C -ATOM 251 CB ARG A 32 -80.907 21.989 -20.609 1.00 30.27 C -ATOM 252 O ARG A 32 -81.478 22.306 -23.520 1.00 30.27 O -ATOM 253 CG ARG A 32 -80.417 22.211 -19.176 1.00 30.27 C -ATOM 254 CD ARG A 32 -81.628 21.974 -18.258 1.00 30.27 C -ATOM 255 NE ARG A 32 -81.261 21.873 -16.835 1.00 30.27 N -ATOM 256 NH1 ARG A 32 -83.401 21.758 -16.005 1.00 30.27 N -ATOM 257 NH2 ARG A 32 -81.670 21.573 -14.612 1.00 30.27 N -ATOM 258 CZ ARG A 32 -82.108 21.738 -15.828 1.00 30.27 C -ATOM 259 N ARG A 33 -80.294 20.360 -23.253 1.00 30.27 N -ATOM 260 CA ARG A 33 -81.205 19.290 -23.723 1.00 30.27 C -ATOM 261 C ARG A 33 -81.869 19.399 -25.115 1.00 30.27 C -ATOM 262 CB ARG A 33 -82.269 19.018 -22.638 1.00 30.27 C -ATOM 263 O ARG A 33 -82.449 20.411 -25.467 1.00 30.27 O -ATOM 264 CG ARG A 33 -81.775 18.086 -21.522 1.00 30.27 C -ATOM 265 CD ARG A 33 -82.937 17.707 -20.598 1.00 30.27 C -ATOM 266 NE ARG A 33 -82.474 16.895 -19.451 1.00 30.27 N -ATOM 267 NH1 ARG A 33 -84.523 16.606 -18.472 1.00 30.27 N -ATOM 268 NH2 ARG A 33 -82.722 15.637 -17.566 1.00 30.27 N -ATOM 269 CZ ARG A 33 -83.238 16.387 -18.501 1.00 30.27 C -ATOM 270 N ASP A 34 -81.872 18.239 -25.778 1.00 38.63 N -ATOM 271 CA ASP A 34 -82.859 17.748 -26.753 1.00 38.63 C -ATOM 272 C ASP A 34 -82.934 18.417 -28.153 1.00 38.63 C -ATOM 273 CB ASP A 34 -84.243 17.597 -26.059 1.00 38.63 C -ATOM 274 O ASP A 34 -83.882 19.144 -28.419 1.00 38.63 O -ATOM 275 CG ASP A 34 -84.221 16.933 -24.663 1.00 38.63 C -ATOM 276 OD1 ASP A 34 -83.241 16.217 -24.339 1.00 38.63 O -ATOM 277 OD2 ASP A 34 -85.127 17.219 -23.842 1.00 38.63 O -ATOM 278 N GLU A 35 -82.020 18.074 -29.088 1.00 38.15 N -ATOM 279 CA GLU A 35 -82.362 17.774 -30.512 1.00 38.15 C -ATOM 280 C GLU A 35 -81.195 17.109 -31.322 1.00 38.15 C -ATOM 281 CB GLU A 35 -82.933 19.002 -31.267 1.00 38.15 C -ATOM 282 O GLU A 35 -80.037 17.314 -30.943 1.00 38.15 O -ATOM 283 CG GLU A 35 -84.427 18.763 -31.587 1.00 38.15 C -ATOM 284 CD GLU A 35 -85.205 19.994 -32.084 1.00 38.15 C -ATOM 285 OE1 GLU A 35 -86.456 19.901 -32.105 1.00 38.15 O -ATOM 286 OE2 GLU A 35 -84.571 20.998 -32.485 1.00 38.15 O -ATOM 287 N PRO A 36 -81.439 16.288 -32.387 1.00 35.97 N -ATOM 288 CA PRO A 36 -80.409 15.398 -32.975 1.00 35.97 C -ATOM 289 C PRO A 36 -80.237 15.382 -34.529 1.00 35.97 C -ATOM 290 CB PRO A 36 -80.923 14.026 -32.532 1.00 35.97 C -ATOM 291 O PRO A 36 -81.162 15.684 -35.271 1.00 35.97 O -ATOM 292 CG PRO A 36 -82.431 14.145 -32.786 1.00 35.97 C -ATOM 293 CD PRO A 36 -82.724 15.648 -32.674 1.00 35.97 C -ATOM 294 N THR A 37 -79.079 14.860 -34.988 1.00 39.98 N -ATOM 295 CA THR A 37 -78.795 14.106 -36.259 1.00 39.98 C -ATOM 296 C THR A 37 -79.160 14.662 -37.656 1.00 39.98 C -ATOM 297 CB THR A 37 -79.351 12.674 -36.187 1.00 39.98 C -ATOM 298 O THR A 37 -80.267 15.129 -37.884 1.00 39.98 O -ATOM 299 CG2 THR A 37 -78.591 11.814 -35.178 1.00 39.98 C -ATOM 300 OG1 THR A 37 -80.709 12.686 -35.819 1.00 39.98 O -ATOM 301 N GLY A 38 -78.262 14.478 -38.649 1.00 39.72 N -ATOM 302 CA GLY A 38 -78.469 14.966 -40.033 1.00 39.72 C -ATOM 303 C GLY A 38 -77.748 14.270 -41.213 1.00 39.72 C -ATOM 304 O GLY A 38 -77.794 14.825 -42.305 1.00 39.72 O -ATOM 305 N GLU A 39 -77.144 13.083 -41.028 1.00 39.04 N -ATOM 306 CA GLU A 39 -76.568 12.206 -42.093 1.00 39.04 C -ATOM 307 C GLU A 39 -75.364 12.803 -42.896 1.00 39.04 C -ATOM 308 CB GLU A 39 -77.721 11.593 -42.916 1.00 39.04 C -ATOM 309 O GLU A 39 -75.000 13.958 -42.699 1.00 39.04 O -ATOM 310 CG GLU A 39 -78.779 10.906 -42.033 1.00 39.04 C -ATOM 311 CD GLU A 39 -79.703 9.967 -42.827 1.00 39.04 C -ATOM 312 OE1 GLU A 39 -80.212 9.009 -42.202 1.00 39.04 O -ATOM 313 OE2 GLU A 39 -79.886 10.194 -44.045 1.00 39.04 O -ATOM 314 N VAL A 40 -74.543 12.077 -43.680 1.00 37.03 N -ATOM 315 CA VAL A 40 -74.769 11.001 -44.682 1.00 37.03 C -ATOM 316 C VAL A 40 -74.013 9.695 -44.359 1.00 37.03 C -ATOM 317 CB VAL A 40 -74.333 11.510 -46.079 1.00 37.03 C -ATOM 318 O VAL A 40 -72.873 9.733 -43.904 1.00 37.03 O -ATOM 319 CG1 VAL A 40 -74.672 10.521 -47.205 1.00 37.03 C -ATOM 320 CG2 VAL A 40 -75.010 12.841 -46.449 1.00 37.03 C -ATOM 321 N LEU A 41 -74.623 8.538 -44.658 1.00 38.37 N -ATOM 322 CA LEU A 41 -74.047 7.186 -44.517 1.00 38.37 C -ATOM 323 C LEU A 41 -73.717 6.522 -45.870 1.00 38.37 C -ATOM 324 CB LEU A 41 -75.042 6.302 -43.732 1.00 38.37 C -ATOM 325 O LEU A 41 -74.354 6.804 -46.884 1.00 38.37 O -ATOM 326 CG LEU A 41 -74.845 6.337 -42.208 1.00 38.37 C -ATOM 327 CD1 LEU A 41 -76.087 5.781 -41.510 1.00 38.37 C -ATOM 328 CD2 LEU A 41 -73.646 5.479 -41.791 1.00 38.37 C -ATOM 329 N SER A 42 -72.784 5.561 -45.857 1.00 40.38 N -ATOM 330 CA SER A 42 -72.582 4.575 -46.935 1.00 40.38 C -ATOM 331 C SER A 42 -73.197 3.224 -46.539 1.00 40.38 C -ATOM 332 CB SER A 42 -71.094 4.426 -47.258 1.00 40.38 C -ATOM 333 O SER A 42 -73.127 2.838 -45.374 1.00 40.38 O -ATOM 334 OG SER A 42 -70.940 3.616 -48.407 1.00 40.38 O -ATOM 335 N LEU A 43 -73.839 2.515 -47.479 1.00 40.15 N -ATOM 336 CA LEU A 43 -74.760 1.401 -47.185 1.00 40.15 C -ATOM 337 C LEU A 43 -74.582 0.174 -48.108 1.00 40.15 C -ATOM 338 CB LEU A 43 -76.213 1.942 -47.199 1.00 40.15 C -ATOM 339 O LEU A 43 -75.444 -0.121 -48.940 1.00 40.15 O -ATOM 340 CG LEU A 43 -76.676 2.582 -45.877 1.00 40.15 C -ATOM 341 CD1 LEU A 43 -77.983 3.342 -46.108 1.00 40.15 C -ATOM 342 CD2 LEU A 43 -76.943 1.518 -44.807 1.00 40.15 C -ATOM 343 N VAL A 44 -73.498 -0.587 -47.920 1.00 33.03 N -ATOM 344 CA VAL A 44 -73.303 -1.943 -48.485 1.00 33.03 C -ATOM 345 C VAL A 44 -72.488 -2.793 -47.493 1.00 33.03 C -ATOM 346 CB VAL A 44 -72.546 -1.910 -49.838 1.00 33.03 C -ATOM 347 O VAL A 44 -71.358 -2.436 -47.200 1.00 33.03 O -ATOM 348 CG1 VAL A 44 -72.518 -3.309 -50.471 1.00 33.03 C -ATOM 349 CG2 VAL A 44 -73.160 -0.967 -50.881 1.00 33.03 C -ATOM 350 N GLY A 45 -72.956 -3.911 -46.928 1.00 46.36 N -ATOM 351 CA GLY A 45 -74.333 -4.401 -46.823 1.00 46.36 C -ATOM 352 C GLY A 45 -74.692 -5.627 -47.680 1.00 46.36 C -ATOM 353 O GLY A 45 -74.732 -5.524 -48.903 1.00 46.36 O -ATOM 354 N LYS A 46 -75.170 -6.680 -46.986 1.00 42.16 N -ATOM 355 CA LYS A 46 -75.987 -7.841 -47.438 1.00 42.16 C -ATOM 356 C LYS A 46 -75.255 -9.102 -47.941 1.00 42.16 C -ATOM 357 CB LYS A 46 -77.073 -7.428 -48.453 1.00 42.16 C -ATOM 358 O LYS A 46 -74.389 -9.022 -48.800 1.00 42.16 O -ATOM 359 CG LYS A 46 -77.991 -6.297 -47.964 1.00 42.16 C -ATOM 360 CD LYS A 46 -78.752 -5.671 -49.135 1.00 42.16 C -ATOM 361 CE LYS A 46 -79.566 -4.486 -48.610 1.00 42.16 C -ATOM 362 NZ LYS A 46 -80.149 -3.694 -49.718 1.00 42.16 N -ATOM 363 N LEU A 47 -75.813 -10.245 -47.499 1.00 39.64 N -ATOM 364 CA LEU A 47 -75.560 -11.664 -47.837 1.00 39.64 C -ATOM 365 C LEU A 47 -74.516 -12.347 -46.935 1.00 39.64 C -ATOM 366 CB LEU A 47 -75.342 -11.879 -49.347 1.00 39.64 C -ATOM 367 O LEU A 47 -73.328 -12.327 -47.217 1.00 39.64 O -ATOM 368 CG LEU A 47 -76.499 -11.363 -50.226 1.00 39.64 C -ATOM 369 CD1 LEU A 47 -76.101 -11.416 -51.699 1.00 39.64 C -ATOM 370 CD2 LEU A 47 -77.779 -12.184 -50.046 1.00 39.64 C -ATOM 371 N GLU A 48 -74.870 -12.872 -45.759 1.00 37.41 N -ATOM 372 CA GLU A 48 -75.840 -13.958 -45.473 1.00 37.41 C -ATOM 373 C GLU A 48 -75.560 -15.293 -46.196 1.00 37.41 C -ATOM 374 CB GLU A 48 -77.344 -13.610 -45.542 1.00 37.41 C -ATOM 375 O GLU A 48 -76.121 -15.585 -47.247 1.00 37.41 O -ATOM 376 CG GLU A 48 -77.799 -12.458 -44.639 1.00 37.41 C -ATOM 377 CD GLU A 48 -79.335 -12.400 -44.566 1.00 37.41 C -ATOM 378 OE1 GLU A 48 -79.866 -12.361 -43.435 1.00 37.41 O -ATOM 379 OE2 GLU A 48 -79.967 -12.383 -45.647 1.00 37.41 O -ATOM 380 N GLY A 49 -74.792 -16.161 -45.526 1.00 39.09 N -ATOM 381 CA GLY A 49 -75.177 -17.562 -45.320 1.00 39.09 C -ATOM 382 C GLY A 49 -74.851 -18.608 -46.396 1.00 39.09 C -ATOM 383 O GLY A 49 -75.552 -18.759 -47.394 1.00 39.09 O -ATOM 384 N THR A 50 -73.934 -19.527 -46.074 1.00 36.53 N -ATOM 385 CA THR A 50 -74.087 -20.948 -46.453 1.00 36.53 C -ATOM 386 C THR A 50 -73.331 -21.874 -45.490 1.00 36.53 C -ATOM 387 CB THR A 50 -73.677 -21.272 -47.909 1.00 36.53 C -ATOM 388 O THR A 50 -72.285 -21.510 -44.966 1.00 36.53 O -ATOM 389 CG2 THR A 50 -74.777 -22.078 -48.603 1.00 36.53 C -ATOM 390 OG1 THR A 50 -73.481 -20.135 -48.709 1.00 36.53 O -ATOM 391 N ARG A 51 -73.861 -23.083 -45.248 1.00 37.14 N -ATOM 392 CA ARG A 51 -73.217 -24.153 -44.458 1.00 37.14 C -ATOM 393 C ARG A 51 -72.955 -25.376 -45.343 1.00 37.14 C -ATOM 394 CB ARG A 51 -74.145 -24.640 -43.324 1.00 37.14 C -ATOM 395 O ARG A 51 -73.933 -25.958 -45.794 1.00 37.14 O -ATOM 396 CG ARG A 51 -74.539 -23.679 -42.196 1.00 37.14 C -ATOM 397 CD ARG A 51 -75.568 -24.442 -41.338 1.00 37.14 C -ATOM 398 NE ARG A 51 -76.035 -23.688 -40.161 1.00 37.14 N -ATOM 399 NH1 ARG A 51 -77.805 -25.059 -39.617 1.00 37.14 N -ATOM 400 NH2 ARG A 51 -77.333 -23.303 -38.328 1.00 37.14 N -ATOM 401 CZ ARG A 51 -77.052 -24.018 -39.379 1.00 37.14 C -ATOM 402 N MET A 52 -71.698 -25.793 -45.502 1.00 30.29 N -ATOM 403 CA MET A 52 -71.162 -27.150 -45.797 1.00 30.29 C -ATOM 404 C MET A 52 -69.631 -27.047 -45.596 1.00 30.29 C -ATOM 405 CB MET A 52 -71.440 -27.627 -47.244 1.00 30.29 C -ATOM 406 O MET A 52 -69.109 -25.943 -45.687 1.00 30.29 O -ATOM 407 CG MET A 52 -72.912 -27.942 -47.546 1.00 30.29 C -ATOM 408 SD MET A 52 -73.241 -29.155 -48.848 1.00 30.29 S -ATOM 409 CE MET A 52 -75.035 -28.927 -48.988 1.00 30.29 C -ATOM 410 N GLY A 53 -68.818 -28.069 -45.329 1.00 38.71 N -ATOM 411 CA GLY A 53 -68.984 -29.520 -45.166 1.00 38.71 C -ATOM 412 C GLY A 53 -67.627 -30.161 -45.540 1.00 38.71 C -ATOM 413 O GLY A 53 -67.065 -29.794 -46.560 1.00 38.71 O -ATOM 414 N ASP A 54 -66.919 -30.930 -44.710 1.00 34.16 N -ATOM 415 CA ASP A 54 -67.205 -32.266 -44.155 1.00 34.16 C -ATOM 416 C ASP A 54 -66.251 -33.344 -44.761 1.00 34.16 C -ATOM 417 CB ASP A 54 -68.702 -32.660 -44.254 1.00 34.16 C -ATOM 418 O ASP A 54 -66.432 -33.771 -45.893 1.00 34.16 O -ATOM 419 CG ASP A 54 -69.078 -33.809 -43.319 1.00 34.16 C -ATOM 420 OD1 ASP A 54 -68.579 -33.833 -42.171 1.00 34.16 O -ATOM 421 OD2 ASP A 54 -69.891 -34.692 -43.677 1.00 34.16 O -ATOM 422 N LYS A 55 -65.276 -33.818 -43.956 1.00 29.91 N -ATOM 423 CA LYS A 55 -64.525 -35.111 -44.031 1.00 29.91 C -ATOM 424 C LYS A 55 -63.578 -35.460 -45.215 1.00 29.91 C -ATOM 425 CB LYS A 55 -65.533 -36.271 -43.907 1.00 29.91 C -ATOM 426 O LYS A 55 -64.029 -35.841 -46.288 1.00 29.91 O -ATOM 427 CG LYS A 55 -66.341 -36.314 -42.602 1.00 29.91 C -ATOM 428 CD LYS A 55 -67.548 -37.248 -42.792 1.00 29.91 C -ATOM 429 CE LYS A 55 -68.473 -37.328 -41.571 1.00 29.91 C -ATOM 430 NZ LYS A 55 -69.480 -36.247 -41.568 1.00 29.91 N -ATOM 431 N ALA A 56 -62.290 -35.677 -44.886 1.00 31.81 N -ATOM 432 CA ALA A 56 -61.461 -36.833 -45.325 1.00 31.81 C -ATOM 433 C ALA A 56 -60.181 -36.962 -44.444 1.00 31.81 C -ATOM 434 CB ALA A 56 -61.069 -36.676 -46.805 1.00 31.81 C -ATOM 435 O ALA A 56 -59.251 -36.187 -44.594 1.00 31.81 O -ATOM 436 N GLN A 57 -60.148 -37.745 -43.356 1.00 32.25 N -ATOM 437 CA GLN A 57 -59.875 -39.200 -43.249 1.00 32.25 C -ATOM 438 C GLN A 57 -58.458 -39.711 -43.620 1.00 32.25 C -ATOM 439 CB GLN A 57 -60.914 -40.087 -43.958 1.00 32.25 C -ATOM 440 O GLN A 57 -58.156 -39.867 -44.800 1.00 32.25 O -ATOM 441 CG GLN A 57 -62.262 -40.205 -43.234 1.00 32.25 C -ATOM 442 CD GLN A 57 -63.064 -41.425 -43.698 1.00 32.25 C -ATOM 443 NE2 GLN A 57 -64.157 -41.742 -43.041 1.00 32.25 N -ATOM 444 OE1 GLN A 57 -62.723 -42.142 -44.623 1.00 32.25 O -ATOM 445 N ARG A 58 -57.690 -40.159 -42.597 1.00 33.27 N -ATOM 446 CA ARG A 58 -56.833 -41.388 -42.564 1.00 33.27 C -ATOM 447 C ARG A 58 -56.157 -41.593 -41.178 1.00 33.27 C -ATOM 448 CB ARG A 58 -55.783 -41.386 -43.706 1.00 33.27 C -ATOM 449 O ARG A 58 -55.001 -41.264 -40.982 1.00 33.27 O -ATOM 450 CG ARG A 58 -56.206 -42.313 -44.860 1.00 33.27 C -ATOM 451 CD ARG A 58 -55.274 -42.143 -46.063 1.00 33.27 C -ATOM 452 NE ARG A 58 -55.741 -42.935 -47.219 1.00 33.27 N -ATOM 453 NH1 ARG A 58 -53.774 -42.945 -48.407 1.00 33.27 N -ATOM 454 NH2 ARG A 58 -55.587 -43.915 -49.270 1.00 33.27 N -ATOM 455 CZ ARG A 58 -55.033 -43.262 -48.287 1.00 33.27 C -ATOM 456 N THR A 59 -56.886 -41.941 -40.113 1.00 32.16 N -ATOM 457 CA THR A 59 -57.106 -43.324 -39.597 1.00 32.16 C -ATOM 458 C THR A 59 -55.871 -44.137 -39.137 1.00 32.16 C -ATOM 459 CB THR A 59 -57.932 -44.226 -40.540 1.00 32.16 C -ATOM 460 O THR A 59 -55.229 -44.760 -39.984 1.00 32.16 O -ATOM 461 CG2 THR A 59 -59.324 -43.686 -40.854 1.00 32.16 C -ATOM 462 OG1 THR A 59 -57.251 -44.465 -41.751 1.00 32.16 O -ATOM 463 N LYS A 60 -55.674 -44.273 -37.805 1.00 29.21 N -ATOM 464 CA LYS A 60 -55.354 -45.499 -36.999 1.00 29.21 C -ATOM 465 C LYS A 60 -54.512 -45.171 -35.738 1.00 29.21 C -ATOM 466 CB LYS A 60 -54.550 -46.565 -37.783 1.00 29.21 C -ATOM 467 O LYS A 60 -53.694 -44.265 -35.820 1.00 29.21 O -ATOM 468 CG LYS A 60 -55.442 -47.538 -38.571 1.00 29.21 C -ATOM 469 CD LYS A 60 -54.569 -48.514 -39.370 1.00 29.21 C -ATOM 470 CE LYS A 60 -55.440 -49.495 -40.161 1.00 29.21 C -ATOM 471 NZ LYS A 60 -54.605 -50.466 -40.911 1.00 29.21 N -ATOM 472 N PRO A 61 -54.550 -45.990 -34.660 1.00 33.25 N -ATOM 473 CA PRO A 61 -55.644 -46.838 -34.160 1.00 33.25 C -ATOM 474 C PRO A 61 -55.956 -46.608 -32.654 1.00 33.25 C -ATOM 475 CB PRO A 61 -55.115 -48.255 -34.381 1.00 33.25 C -ATOM 476 O PRO A 61 -55.174 -46.013 -31.920 1.00 33.25 O -ATOM 477 CG PRO A 61 -53.625 -48.113 -34.044 1.00 33.25 C -ATOM 478 CD PRO A 61 -53.306 -46.620 -34.229 1.00 33.25 C -ATOM 479 N GLN A 62 -57.095 -47.113 -32.168 1.00 32.25 N -ATOM 480 CA GLN A 62 -57.528 -46.972 -30.766 1.00 32.25 C -ATOM 481 C GLN A 62 -56.976 -48.082 -29.853 1.00 32.25 C -ATOM 482 CB GLN A 62 -59.065 -47.041 -30.701 1.00 32.25 C -ATOM 483 O GLN A 62 -57.088 -49.255 -30.202 1.00 32.25 O -ATOM 484 CG GLN A 62 -59.795 -45.902 -31.425 1.00 32.25 C -ATOM 485 CD GLN A 62 -61.222 -46.315 -31.769 1.00 32.25 C -ATOM 486 NE2 GLN A 62 -62.221 -45.865 -31.043 1.00 32.25 N -ATOM 487 OE1 GLN A 62 -61.446 -47.076 -32.697 1.00 32.25 O -ATOM 488 N MET A 63 -56.508 -47.732 -28.645 1.00 32.74 N -ATOM 489 CA MET A 63 -56.609 -48.563 -27.428 1.00 32.74 C -ATOM 490 C MET A 63 -56.293 -47.743 -26.154 1.00 32.74 C -ATOM 491 CB MET A 63 -55.711 -49.824 -27.507 1.00 32.74 C -ATOM 492 O MET A 63 -55.514 -46.799 -26.199 1.00 32.74 O -ATOM 493 CG MET A 63 -56.569 -51.097 -27.627 1.00 32.74 C -ATOM 494 SD MET A 63 -55.662 -52.663 -27.761 1.00 32.74 S -ATOM 495 CE MET A 63 -55.188 -52.936 -26.035 1.00 32.74 C -ATOM 496 N GLN A 64 -56.861 -48.150 -25.007 1.00 32.43 N -ATOM 497 CA GLN A 64 -56.648 -47.590 -23.650 1.00 32.43 C -ATOM 498 C GLN A 64 -57.239 -46.196 -23.319 1.00 32.43 C -ATOM 499 CB GLN A 64 -55.189 -47.759 -23.162 1.00 32.43 C -ATOM 500 O GLN A 64 -56.633 -45.420 -22.577 1.00 32.43 O -ATOM 501 CG GLN A 64 -54.711 -49.218 -23.190 1.00 32.43 C -ATOM 502 CD GLN A 64 -53.389 -49.454 -22.458 1.00 32.43 C -ATOM 503 NE2 GLN A 64 -52.964 -50.693 -22.354 1.00 32.43 N -ATOM 504 OE1 GLN A 64 -52.718 -48.565 -21.948 1.00 32.43 O -ATOM 505 N GLU A 65 -58.486 -45.912 -23.717 1.00 39.29 N -ATOM 506 CA GLU A 65 -59.240 -44.750 -23.191 1.00 39.29 C -ATOM 507 C GLU A 65 -59.418 -44.769 -21.653 1.00 39.29 C -ATOM 508 CB GLU A 65 -60.595 -44.623 -23.907 1.00 39.29 C -ATOM 509 O GLU A 65 -59.438 -43.710 -21.023 1.00 39.29 O -ATOM 510 CG GLU A 65 -60.394 -44.044 -25.314 1.00 39.29 C -ATOM 511 CD GLU A 65 -61.709 -43.957 -26.092 1.00 39.29 C -ATOM 512 OE1 GLU A 65 -62.248 -42.834 -26.187 1.00 39.29 O -ATOM 513 OE2 GLU A 65 -62.125 -45.017 -26.610 1.00 39.29 O -ATOM 514 N GLU A 66 -59.399 -45.946 -21.008 1.00 39.67 N -ATOM 515 CA GLU A 66 -59.375 -46.070 -19.538 1.00 39.67 C -ATOM 516 C GLU A 66 -58.232 -45.289 -18.863 1.00 39.67 C -ATOM 517 CB GLU A 66 -59.190 -47.534 -19.120 1.00 39.67 C -ATOM 518 O GLU A 66 -58.376 -44.841 -17.722 1.00 39.67 O -ATOM 519 CG GLU A 66 -60.444 -48.407 -19.199 1.00 39.67 C -ATOM 520 CD GLU A 66 -60.169 -49.650 -18.346 1.00 39.67 C -ATOM 521 OE1 GLU A 66 -60.444 -49.587 -17.120 1.00 39.67 O -ATOM 522 OE2 GLU A 66 -59.506 -50.570 -18.871 1.00 39.67 O -ATOM 523 N ARG A 67 -57.087 -45.105 -19.539 1.00 44.64 N -ATOM 524 CA ARG A 67 -55.965 -44.338 -18.978 1.00 44.64 C -ATOM 525 C ARG A 67 -56.195 -42.831 -19.013 1.00 44.64 C -ATOM 526 CB ARG A 67 -54.632 -44.731 -19.635 1.00 44.64 C -ATOM 527 O ARG A 67 -55.626 -42.151 -18.167 1.00 44.64 O -ATOM 528 CG ARG A 67 -53.979 -45.903 -18.890 1.00 44.64 C -ATOM 529 CD ARG A 67 -52.607 -46.214 -19.495 1.00 44.64 C -ATOM 530 NE ARG A 67 -51.792 -47.081 -18.618 1.00 44.64 N -ATOM 531 NH1 ARG A 67 -50.531 -48.099 -20.252 1.00 44.64 N -ATOM 532 NH2 ARG A 67 -49.932 -48.300 -18.119 1.00 44.64 N -ATOM 533 CZ ARG A 67 -50.764 -47.821 -19.001 1.00 44.64 C -ATOM 534 N ARG A 68 -57.050 -42.304 -19.899 1.00 39.84 N -ATOM 535 CA ARG A 68 -57.471 -40.891 -19.846 1.00 39.84 C -ATOM 536 C ARG A 68 -58.522 -40.651 -18.763 1.00 39.84 C -ATOM 537 CB ARG A 68 -57.896 -40.373 -21.234 1.00 39.84 C -ATOM 538 O ARG A 68 -58.442 -39.624 -18.103 1.00 39.84 O -ATOM 539 CG ARG A 68 -56.669 -39.908 -22.042 1.00 39.84 C -ATOM 540 CD ARG A 68 -57.054 -39.315 -23.407 1.00 39.84 C -ATOM 541 NE ARG A 68 -55.922 -38.593 -24.033 1.00 39.84 N -ATOM 542 NH1 ARG A 68 -56.883 -38.174 -26.083 1.00 39.84 N -ATOM 543 NH2 ARG A 68 -54.874 -37.334 -25.627 1.00 39.84 N -ATOM 544 CZ ARG A 68 -55.897 -38.044 -25.239 1.00 39.84 C -ATOM 545 N ALA A 69 -59.398 -41.617 -18.474 1.00 45.17 N -ATOM 546 CA ALA A 69 -60.287 -41.550 -17.306 1.00 45.17 C -ATOM 547 C ALA A 69 -59.514 -41.606 -15.968 1.00 45.17 C -ATOM 548 CB ALA A 69 -61.323 -42.674 -17.415 1.00 45.17 C -ATOM 549 O ALA A 69 -59.796 -40.833 -15.058 1.00 45.17 O -ATOM 550 N LYS A 70 -58.490 -42.468 -15.862 1.00 45.55 N -ATOM 551 CA LYS A 70 -57.613 -42.568 -14.673 1.00 45.55 C -ATOM 552 C LYS A 70 -56.502 -41.506 -14.600 1.00 45.55 C -ATOM 553 CB LYS A 70 -57.058 -44.000 -14.548 1.00 45.55 C -ATOM 554 O LYS A 70 -55.829 -41.433 -13.576 1.00 45.55 O -ATOM 555 CG LYS A 70 -58.145 -44.981 -14.076 1.00 45.55 C -ATOM 556 CD LYS A 70 -57.699 -46.448 -14.169 1.00 45.55 C -ATOM 557 CE LYS A 70 -58.831 -47.361 -13.668 1.00 45.55 C -ATOM 558 NZ LYS A 70 -58.773 -48.737 -14.237 1.00 45.55 N -ATOM 559 N ARG A 71 -56.310 -40.693 -15.650 1.00 42.81 N -ATOM 560 CA ARG A 71 -55.574 -39.420 -15.561 1.00 42.81 C -ATOM 561 C ARG A 71 -56.499 -38.288 -15.145 1.00 42.81 C -ATOM 562 CB ARG A 71 -54.772 -39.082 -16.831 1.00 42.81 C -ATOM 563 O ARG A 71 -56.216 -37.684 -14.128 1.00 42.81 O -ATOM 564 CG ARG A 71 -53.267 -39.160 -16.533 1.00 42.81 C -ATOM 565 CD ARG A 71 -52.428 -38.720 -17.735 1.00 42.81 C -ATOM 566 NE ARG A 71 -50.986 -38.741 -17.413 1.00 42.81 N -ATOM 567 NH1 ARG A 71 -50.163 -38.602 -19.554 1.00 42.81 N -ATOM 568 NH2 ARG A 71 -48.746 -38.650 -17.838 1.00 42.81 N -ATOM 569 CZ ARG A 71 -49.977 -38.670 -18.266 1.00 42.81 C -ATOM 570 N ARG A 72 -57.658 -38.112 -15.799 1.00 42.90 N -ATOM 571 CA ARG A 72 -58.679 -37.143 -15.361 1.00 42.90 C -ATOM 572 C ARG A 72 -58.978 -37.278 -13.870 1.00 42.90 C -ATOM 573 CB ARG A 72 -59.944 -37.200 -16.232 1.00 42.90 C -ATOM 574 O ARG A 72 -58.713 -36.327 -13.159 1.00 42.90 O -ATOM 575 CG ARG A 72 -59.778 -36.287 -17.456 1.00 42.90 C -ATOM 576 CD ARG A 72 -61.084 -36.124 -18.240 1.00 42.90 C -ATOM 577 NE ARG A 72 -60.942 -35.076 -19.273 1.00 42.90 N -ATOM 578 NH1 ARG A 72 -62.915 -35.434 -20.392 1.00 42.90 N -ATOM 579 NH2 ARG A 72 -61.585 -33.753 -21.013 1.00 42.90 N -ATOM 580 CZ ARG A 72 -61.810 -34.764 -20.220 1.00 42.90 C -ATOM 581 N LYS A 73 -59.264 -38.473 -13.344 1.00 43.58 N -ATOM 582 CA LYS A 73 -59.443 -38.691 -11.891 1.00 43.58 C -ATOM 583 C LYS A 73 -58.149 -38.749 -11.043 1.00 43.58 C -ATOM 584 CB LYS A 73 -60.399 -39.869 -11.656 1.00 43.58 C -ATOM 585 O LYS A 73 -58.031 -39.573 -10.141 1.00 43.58 O -ATOM 586 CG LYS A 73 -61.166 -39.608 -10.357 1.00 43.58 C -ATOM 587 CD LYS A 73 -62.146 -40.723 -10.012 1.00 43.58 C -ATOM 588 CE LYS A 73 -62.920 -40.195 -8.803 1.00 43.58 C -ATOM 589 NZ LYS A 73 -63.978 -41.127 -8.360 1.00 43.58 N -ATOM 590 N ARG A 74 -57.145 -37.949 -11.405 1.00 43.04 N -ATOM 591 CA ARG A 74 -55.852 -37.755 -10.712 1.00 43.04 C -ATOM 592 C ARG A 74 -55.228 -36.389 -11.045 1.00 43.04 C -ATOM 593 CB ARG A 74 -54.897 -38.900 -11.092 1.00 43.04 C -ATOM 594 O ARG A 74 -54.450 -35.852 -10.266 1.00 43.04 O -ATOM 595 CG ARG A 74 -53.801 -39.072 -10.032 1.00 43.04 C -ATOM 596 CD ARG A 74 -52.886 -40.253 -10.369 1.00 43.04 C -ATOM 597 NE ARG A 74 -51.973 -40.541 -9.246 1.00 43.04 N -ATOM 598 NH1 ARG A 74 -50.448 -41.843 -10.360 1.00 43.04 N -ATOM 599 NH2 ARG A 74 -50.170 -41.432 -8.183 1.00 43.04 N -ATOM 600 CZ ARG A 74 -50.873 -41.270 -9.268 1.00 43.04 C -ATOM 601 N ASP A 75 -55.606 -35.838 -12.194 1.00 41.37 N -ATOM 602 CA ASP A 75 -55.432 -34.446 -12.593 1.00 41.37 C -ATOM 603 C ASP A 75 -56.596 -33.578 -12.046 1.00 41.37 C -ATOM 604 CB ASP A 75 -55.273 -34.389 -14.129 1.00 41.37 C -ATOM 605 O ASP A 75 -56.393 -32.408 -11.753 1.00 41.37 O -ATOM 606 CG ASP A 75 -54.085 -35.222 -14.668 1.00 41.37 C -ATOM 607 OD1 ASP A 75 -52.983 -35.165 -14.071 1.00 41.37 O -ATOM 608 OD2 ASP A 75 -54.266 -35.940 -15.687 1.00 41.37 O -ATOM 609 N GLU A 76 -57.776 -34.162 -11.782 1.00 43.86 N -ATOM 610 CA GLU A 76 -58.872 -33.608 -10.962 1.00 43.86 C -ATOM 611 C GLU A 76 -58.400 -33.381 -9.513 1.00 43.86 C -ATOM 612 CB GLU A 76 -60.120 -34.525 -11.031 1.00 43.86 C -ATOM 613 O GLU A 76 -58.538 -32.273 -9.006 1.00 43.86 O -ATOM 614 CG GLU A 76 -60.921 -34.340 -12.345 1.00 43.86 C -ATOM 615 CD GLU A 76 -61.763 -35.556 -12.801 1.00 43.86 C -ATOM 616 OE1 GLU A 76 -62.124 -35.590 -14.004 1.00 43.86 O -ATOM 617 OE2 GLU A 76 -62.006 -36.497 -12.006 1.00 43.86 O -ATOM 618 N ASP A 77 -57.692 -34.348 -8.910 1.00 43.00 N -ATOM 619 CA ASP A 77 -57.022 -34.190 -7.599 1.00 43.00 C -ATOM 620 C ASP A 77 -55.887 -33.132 -7.618 1.00 43.00 C -ATOM 621 CB ASP A 77 -56.429 -35.535 -7.122 1.00 43.00 C -ATOM 622 O ASP A 77 -55.391 -32.724 -6.569 1.00 43.00 O -ATOM 623 CG ASP A 77 -57.410 -36.684 -6.837 1.00 43.00 C -ATOM 624 OD1 ASP A 77 -58.634 -36.453 -6.733 1.00 43.00 O -ATOM 625 OD2 ASP A 77 -56.905 -37.830 -6.751 1.00 43.00 O -ATOM 626 N ARG A 78 -55.449 -32.677 -8.804 1.00 39.56 N -ATOM 627 CA ARG A 78 -54.542 -31.523 -8.981 1.00 39.56 C -ATOM 628 C ARG A 78 -55.275 -30.233 -9.356 1.00 39.56 C -ATOM 629 CB ARG A 78 -53.462 -31.848 -10.026 1.00 39.56 C -ATOM 630 O ARG A 78 -54.685 -29.157 -9.260 1.00 39.56 O -ATOM 631 CG ARG A 78 -52.314 -32.678 -9.441 1.00 39.56 C -ATOM 632 CD ARG A 78 -51.264 -32.956 -10.526 1.00 39.56 C -ATOM 633 NE ARG A 78 -49.918 -33.144 -9.947 1.00 39.56 N -ATOM 634 NH1 ARG A 78 -48.762 -33.208 -11.926 1.00 39.56 N -ATOM 635 NH2 ARG A 78 -47.638 -33.134 -9.997 1.00 39.56 N -ATOM 636 CZ ARG A 78 -48.782 -33.167 -10.623 1.00 39.56 C -ATOM 637 N HIS A 79 -56.540 -30.305 -9.756 1.00 41.20 N -ATOM 638 CA HIS A 79 -57.293 -29.143 -10.217 1.00 41.20 C -ATOM 639 C HIS A 79 -57.747 -28.241 -9.066 1.00 41.20 C -ATOM 640 CB HIS A 79 -58.455 -29.577 -11.120 1.00 41.20 C -ATOM 641 O HIS A 79 -57.873 -27.035 -9.273 1.00 41.20 O -ATOM 642 CG HIS A 79 -58.411 -28.880 -12.452 1.00 41.20 C -ATOM 643 CD2 HIS A 79 -58.211 -29.470 -13.669 1.00 41.20 C -ATOM 644 ND1 HIS A 79 -58.456 -27.520 -12.658 1.00 41.20 N -ATOM 645 CE1 HIS A 79 -58.302 -27.298 -13.976 1.00 41.20 C -ATOM 646 NE2 HIS A 79 -58.152 -28.459 -14.633 1.00 41.20 N -ATOM 647 N ASP A 80 -57.882 -28.784 -7.852 1.00 38.89 N -ATOM 648 CA ASP A 80 -58.051 -27.986 -6.631 1.00 38.89 C -ATOM 649 C ASP A 80 -56.777 -27.190 -6.280 1.00 38.89 C -ATOM 650 CB ASP A 80 -58.490 -28.893 -5.467 1.00 38.89 C -ATOM 651 O ASP A 80 -56.868 -26.046 -5.841 1.00 38.89 O -ATOM 652 CG ASP A 80 -59.965 -29.324 -5.542 1.00 38.89 C -ATOM 653 OD1 ASP A 80 -60.755 -28.637 -6.236 1.00 38.89 O -ATOM 654 OD2 ASP A 80 -60.295 -30.332 -4.879 1.00 38.89 O -ATOM 655 N ILE A 81 -55.581 -27.724 -6.569 1.00 36.97 N -ATOM 656 CA ILE A 81 -54.309 -27.005 -6.357 1.00 36.97 C -ATOM 657 C ILE A 81 -54.153 -25.863 -7.373 1.00 36.97 C -ATOM 658 CB ILE A 81 -53.104 -27.980 -6.366 1.00 36.97 C -ATOM 659 O ILE A 81 -53.739 -24.764 -7.008 1.00 36.97 O -ATOM 660 CG1 ILE A 81 -53.253 -29.010 -5.219 1.00 36.97 C -ATOM 661 CG2 ILE A 81 -51.770 -27.215 -6.243 1.00 36.97 C -ATOM 662 CD1 ILE A 81 -52.169 -30.096 -5.185 1.00 36.97 C -ATOM 663 N ASN A 82 -54.540 -26.069 -8.636 1.00 37.73 N -ATOM 664 CA ASN A 82 -54.504 -24.990 -9.629 1.00 37.73 C -ATOM 665 C ASN A 82 -55.672 -23.994 -9.500 1.00 37.73 C -ATOM 666 CB ASN A 82 -54.316 -25.563 -11.042 1.00 37.73 C -ATOM 667 O ASN A 82 -55.515 -22.851 -9.923 1.00 37.73 O -ATOM 668 CG ASN A 82 -52.861 -25.897 -11.353 1.00 37.73 C -ATOM 669 ND2 ASN A 82 -52.575 -26.273 -12.576 1.00 37.73 N -ATOM 670 OD1 ASN A 82 -51.959 -25.818 -10.534 1.00 37.73 O -ATOM 671 N LYS A 83 -56.779 -24.342 -8.825 1.00 37.51 N -ATOM 672 CA LYS A 83 -57.769 -23.347 -8.366 1.00 37.51 C -ATOM 673 C LYS A 83 -57.195 -22.370 -7.330 1.00 37.51 C -ATOM 674 CB LYS A 83 -59.040 -24.033 -7.838 1.00 37.51 C -ATOM 675 O LYS A 83 -57.662 -21.240 -7.277 1.00 37.51 O -ATOM 676 CG LYS A 83 -60.049 -24.311 -8.963 1.00 37.51 C -ATOM 677 CD LYS A 83 -61.331 -24.930 -8.392 1.00 37.51 C -ATOM 678 CE LYS A 83 -62.421 -25.020 -9.465 1.00 37.51 C -ATOM 679 NZ LYS A 83 -63.678 -25.563 -8.895 1.00 37.51 N -ATOM 680 N MET A 84 -56.149 -22.743 -6.586 1.00 36.41 N -ATOM 681 CA MET A 84 -55.401 -21.817 -5.719 1.00 36.41 C -ATOM 682 C MET A 84 -54.344 -20.972 -6.454 1.00 36.41 C -ATOM 683 CB MET A 84 -54.773 -22.587 -4.543 1.00 36.41 C -ATOM 684 O MET A 84 -53.886 -19.981 -5.901 1.00 36.41 O -ATOM 685 CG MET A 84 -55.761 -22.713 -3.382 1.00 36.41 C -ATOM 686 SD MET A 84 -55.119 -23.656 -1.972 1.00 36.41 S -ATOM 687 CE MET A 84 -55.987 -22.792 -0.634 1.00 36.41 C -ATOM 688 N LYS A 85 -53.965 -21.297 -7.701 1.00 34.04 N -ATOM 689 CA LYS A 85 -52.899 -20.579 -8.440 1.00 34.04 C -ATOM 690 C LYS A 85 -53.386 -19.570 -9.491 1.00 34.04 C -ATOM 691 CB LYS A 85 -51.815 -21.558 -8.936 1.00 34.04 C -ATOM 692 O LYS A 85 -52.575 -19.028 -10.233 1.00 34.04 O -ATOM 693 CG LYS A 85 -51.049 -22.154 -7.739 1.00 34.04 C -ATOM 694 CD LYS A 85 -49.689 -22.756 -8.126 1.00 34.04 C -ATOM 695 CE LYS A 85 -48.923 -23.110 -6.840 1.00 34.04 C -ATOM 696 NZ LYS A 85 -47.475 -23.356 -7.076 1.00 34.04 N -ATOM 697 N GLY A 86 -54.688 -19.274 -9.510 1.00 30.00 N -ATOM 698 CA GLY A 86 -55.254 -18.091 -10.179 1.00 30.00 C -ATOM 699 C GLY A 86 -55.411 -16.867 -9.262 1.00 30.00 C -ATOM 700 O GLY A 86 -55.766 -15.791 -9.737 1.00 30.00 O -ATOM 701 N TYR A 87 -55.164 -17.015 -7.957 1.00 31.33 N -ATOM 702 CA TYR A 87 -55.269 -15.921 -6.994 1.00 31.33 C -ATOM 703 C TYR A 87 -54.046 -15.010 -7.093 1.00 31.33 C -ATOM 704 CB TYR A 87 -55.455 -16.472 -5.570 1.00 31.33 C -ATOM 705 O TYR A 87 -52.912 -15.428 -6.861 1.00 31.33 O -ATOM 706 CG TYR A 87 -56.876 -16.921 -5.280 1.00 31.33 C -ATOM 707 CD1 TYR A 87 -57.723 -16.105 -4.503 1.00 31.33 C -ATOM 708 CD2 TYR A 87 -57.365 -18.134 -5.803 1.00 31.33 C -ATOM 709 CE1 TYR A 87 -59.056 -16.486 -4.263 1.00 31.33 C -ATOM 710 CE2 TYR A 87 -58.700 -18.518 -5.571 1.00 31.33 C -ATOM 711 OH TYR A 87 -60.835 -18.063 -4.574 1.00 31.33 O -ATOM 712 CZ TYR A 87 -59.548 -17.693 -4.803 1.00 31.33 C -ATOM 713 N THR A 88 -54.273 -13.729 -7.386 1.00 30.93 N -ATOM 714 CA THR A 88 -53.256 -12.709 -7.125 1.00 30.93 C -ATOM 715 C THR A 88 -53.037 -12.626 -5.614 1.00 30.93 C -ATOM 716 CB THR A 88 -53.657 -11.334 -7.689 1.00 30.93 C -ATOM 717 O THR A 88 -54.000 -12.603 -4.848 1.00 30.93 O -ATOM 718 CG2 THR A 88 -53.707 -11.320 -9.215 1.00 30.93 C -ATOM 719 OG1 THR A 88 -54.933 -10.944 -7.238 1.00 30.93 O -ATOM 720 N LEU A 89 -51.788 -12.499 -5.159 1.00 32.71 N -ATOM 721 CA LEU A 89 -51.460 -12.301 -3.731 1.00 32.71 C -ATOM 722 C LEU A 89 -52.114 -11.033 -3.127 1.00 32.71 C -ATOM 723 CB LEU A 89 -49.919 -12.301 -3.591 1.00 32.71 C -ATOM 724 O LEU A 89 -52.225 -10.887 -1.914 1.00 32.71 O -ATOM 725 CG LEU A 89 -49.395 -13.556 -2.863 1.00 32.71 C -ATOM 726 CD1 LEU A 89 -47.965 -13.876 -3.296 1.00 32.71 C -ATOM 727 CD2 LEU A 89 -49.405 -13.342 -1.350 1.00 32.71 C -ATOM 728 N LEU A 90 -52.610 -10.144 -3.992 1.00 35.21 N -ATOM 729 CA LEU A 90 -53.424 -8.968 -3.679 1.00 35.21 C -ATOM 730 C LEU A 90 -54.884 -9.297 -3.289 1.00 35.21 C -ATOM 731 CB LEU A 90 -53.388 -8.039 -4.912 1.00 35.21 C -ATOM 732 O LEU A 90 -55.608 -8.394 -2.874 1.00 35.21 O -ATOM 733 CG LEU A 90 -51.984 -7.539 -5.311 1.00 35.21 C -ATOM 734 CD1 LEU A 90 -52.047 -6.825 -6.660 1.00 35.21 C -ATOM 735 CD2 LEU A 90 -51.407 -6.572 -4.276 1.00 35.21 C -ATOM 736 N SER A 91 -55.330 -10.553 -3.426 1.00 37.59 N -ATOM 737 CA SER A 91 -56.723 -10.971 -3.199 1.00 37.59 C -ATOM 738 C SER A 91 -56.955 -11.789 -1.920 1.00 37.59 C -ATOM 739 CB SER A 91 -57.293 -11.661 -4.446 1.00 37.59 C -ATOM 740 O SER A 91 -57.984 -11.596 -1.282 1.00 37.59 O -ATOM 741 OG SER A 91 -56.636 -12.871 -4.756 1.00 37.59 O -ATOM 742 N GLU A 92 -56.006 -12.606 -1.445 1.00 37.19 N -ATOM 743 CA GLU A 92 -56.193 -13.370 -0.188 1.00 37.19 C -ATOM 744 C GLU A 92 -56.333 -12.457 1.049 1.00 37.19 C -ATOM 745 CB GLU A 92 -55.042 -14.368 0.012 1.00 37.19 C -ATOM 746 O GLU A 92 -57.144 -12.708 1.943 1.00 37.19 O -ATOM 747 CG GLU A 92 -55.043 -15.482 -1.046 1.00 37.19 C -ATOM 748 CD GLU A 92 -54.032 -16.583 -0.694 1.00 37.19 C -ATOM 749 OE1 GLU A 92 -54.454 -17.758 -0.605 1.00 37.19 O -ATOM 750 OE2 GLU A 92 -52.845 -16.228 -0.505 1.00 37.19 O -ATOM 751 N GLY A 93 -55.640 -11.311 1.055 1.00 41.87 N -ATOM 752 CA GLY A 93 -55.762 -10.288 2.103 1.00 41.87 C -ATOM 753 C GLY A 93 -57.140 -9.606 2.199 1.00 41.87 C -ATOM 754 O GLY A 93 -57.347 -8.784 3.093 1.00 41.87 O -ATOM 755 N ILE A 94 -58.077 -9.921 1.296 1.00 41.02 N -ATOM 756 CA ILE A 94 -59.446 -9.379 1.258 1.00 41.02 C -ATOM 757 C ILE A 94 -60.448 -10.274 2.020 1.00 41.02 C -ATOM 758 CB ILE A 94 -59.838 -9.097 -0.220 1.00 41.02 C -ATOM 759 O ILE A 94 -61.516 -9.777 2.411 1.00 41.02 O -ATOM 760 CG1 ILE A 94 -58.878 -8.036 -0.817 1.00 41.02 C -ATOM 761 CG2 ILE A 94 -61.306 -8.667 -0.375 1.00 41.02 C -ATOM 762 CD1 ILE A 94 -59.122 -7.683 -2.291 1.00 41.02 C -ATOM 763 N ASP A 95 -60.083 -11.536 2.292 1.00 40.03 N -ATOM 764 CA ASP A 95 -60.942 -12.540 2.942 1.00 40.03 C -ATOM 765 C ASP A 95 -60.457 -12.981 4.341 1.00 40.03 C -ATOM 766 CB ASP A 95 -61.165 -13.728 1.987 1.00 40.03 C -ATOM 767 O ASP A 95 -61.283 -13.362 5.172 1.00 40.03 O -ATOM 768 CG ASP A 95 -62.139 -13.417 0.833 1.00 40.03 C -ATOM 769 OD1 ASP A 95 -62.864 -12.388 0.903 1.00 40.03 O -ATOM 770 OD2 ASP A 95 -62.188 -14.240 -0.106 1.00 40.03 O -ATOM 771 N GLU A 96 -59.173 -12.809 4.695 1.00 46.68 N -ATOM 772 CA GLU A 96 -58.722 -12.968 6.097 1.00 46.68 C -ATOM 773 C GLU A 96 -59.232 -11.858 7.048 1.00 46.68 C -ATOM 774 CB GLU A 96 -57.189 -13.086 6.204 1.00 46.68 C -ATOM 775 O GLU A 96 -59.132 -11.986 8.272 1.00 46.68 O -ATOM 776 CG GLU A 96 -56.637 -14.457 5.778 1.00 46.68 C -ATOM 777 CD GLU A 96 -55.329 -14.786 6.524 1.00 46.68 C -ATOM 778 OE1 GLU A 96 -55.257 -15.893 7.108 1.00 46.68 O -ATOM 779 OE2 GLU A 96 -54.440 -13.902 6.578 1.00 46.68 O -ATOM 780 N MET A 97 -59.833 -10.774 6.534 1.00 49.62 N -ATOM 781 CA MET A 97 -60.399 -9.682 7.347 1.00 49.62 C -ATOM 782 C MET A 97 -61.756 -10.046 7.986 1.00 49.62 C -ATOM 783 CB MET A 97 -60.429 -8.355 6.570 1.00 49.62 C -ATOM 784 O MET A 97 -62.787 -9.413 7.742 1.00 49.62 O -ATOM 785 CG MET A 97 -59.016 -7.819 6.313 1.00 49.62 C -ATOM 786 SD MET A 97 -58.948 -6.050 5.906 1.00 49.62 S -ATOM 787 CE MET A 97 -57.153 -5.869 5.768 1.00 49.62 C -ATOM 788 N VAL A 98 -61.742 -11.066 8.851 1.00 49.38 N -ATOM 789 CA VAL A 98 -62.906 -11.614 9.570 1.00 49.38 C -ATOM 790 C VAL A 98 -63.524 -10.575 10.516 1.00 49.38 C -ATOM 791 CB VAL A 98 -62.535 -12.910 10.327 1.00 49.38 C -ATOM 792 O VAL A 98 -63.201 -10.504 11.704 1.00 49.38 O -ATOM 793 CG1 VAL A 98 -63.758 -13.545 11.015 1.00 49.38 C -ATOM 794 CG2 VAL A 98 -61.964 -13.979 9.387 1.00 49.38 C -ATOM 795 N GLY A 99 -64.470 -9.792 9.997 1.00 55.95 N -ATOM 796 CA GLY A 99 -65.256 -8.837 10.779 1.00 55.95 C -ATOM 797 C GLY A 99 -65.764 -7.614 10.017 1.00 55.95 C -ATOM 798 O GLY A 99 -66.648 -6.944 10.548 1.00 55.95 O -ATOM 799 N ILE A 100 -65.247 -7.337 8.813 1.00 62.36 N -ATOM 800 CA ILE A 100 -65.722 -6.226 7.972 1.00 62.36 C -ATOM 801 C ILE A 100 -67.062 -6.604 7.324 1.00 62.36 C -ATOM 802 CB ILE A 100 -64.650 -5.790 6.942 1.00 62.36 C -ATOM 803 O ILE A 100 -67.203 -7.702 6.786 1.00 62.36 O -ATOM 804 CG1 ILE A 100 -63.356 -5.371 7.683 1.00 62.36 C -ATOM 805 CG2 ILE A 100 -65.175 -4.639 6.058 1.00 62.36 C -ATOM 806 CD1 ILE A 100 -62.209 -4.913 6.775 1.00 62.36 C -ATOM 807 N ILE A 101 -68.048 -5.707 7.393 1.00 67.45 N -ATOM 808 CA ILE A 101 -69.440 -5.960 6.979 1.00 67.45 C -ATOM 809 C ILE A 101 -69.745 -5.339 5.610 1.00 67.45 C -ATOM 810 CB ILE A 101 -70.426 -5.484 8.078 1.00 67.45 C -ATOM 811 O ILE A 101 -70.454 -5.949 4.810 1.00 67.45 O -ATOM 812 CG1 ILE A 101 -70.137 -6.215 9.413 1.00 67.45 C -ATOM 813 CG2 ILE A 101 -71.893 -5.701 7.649 1.00 67.45 C -ATOM 814 CD1 ILE A 101 -71.032 -5.801 10.590 1.00 67.45 C -ATOM 815 N TYR A 102 -69.223 -4.145 5.323 1.00 76.38 N -ATOM 816 CA TYR A 102 -69.516 -3.397 4.101 1.00 76.38 C -ATOM 817 C TYR A 102 -68.272 -3.185 3.217 1.00 76.38 C -ATOM 818 CB TYR A 102 -70.227 -2.098 4.498 1.00 76.38 C -ATOM 819 O TYR A 102 -67.192 -2.817 3.681 1.00 76.38 O -ATOM 820 CG TYR A 102 -70.286 -1.041 3.420 1.00 76.38 C -ATOM 821 CD1 TYR A 102 -69.360 0.017 3.467 1.00 76.38 C -ATOM 822 CD2 TYR A 102 -71.240 -1.109 2.384 1.00 76.38 C -ATOM 823 CE1 TYR A 102 -69.379 1.013 2.478 1.00 76.38 C -ATOM 824 CE2 TYR A 102 -71.263 -0.107 1.394 1.00 76.38 C -ATOM 825 OH TYR A 102 -70.330 1.914 0.493 1.00 76.38 O -ATOM 826 CZ TYR A 102 -70.330 0.951 1.442 1.00 76.38 C -ATOM 827 N LYS A 103 -68.448 -3.400 1.906 1.00 72.84 N -ATOM 828 CA LYS A 103 -67.471 -3.130 0.839 1.00 72.84 C -ATOM 829 C LYS A 103 -68.180 -2.268 -0.237 1.00 72.84 C -ATOM 830 CB LYS A 103 -66.917 -4.467 0.267 1.00 72.84 C -ATOM 831 O LYS A 103 -69.197 -2.733 -0.755 1.00 72.84 O -ATOM 832 CG LYS A 103 -66.012 -5.272 1.239 1.00 72.84 C -ATOM 833 CD LYS A 103 -65.505 -6.632 0.679 1.00 72.84 C -ATOM 834 CE LYS A 103 -64.547 -7.352 1.666 1.00 72.84 C -ATOM 835 NZ LYS A 103 -64.081 -8.709 1.228 1.00 72.84 N -ATOM 836 N PRO A 104 -67.705 -1.044 -0.563 1.00 77.28 N -ATOM 837 CA PRO A 104 -68.365 -0.142 -1.520 1.00 77.28 C -ATOM 838 C PRO A 104 -68.340 -0.680 -2.958 1.00 77.28 C -ATOM 839 CB PRO A 104 -67.617 1.194 -1.424 1.00 77.28 C -ATOM 840 O PRO A 104 -67.287 -1.087 -3.459 1.00 77.28 O -ATOM 841 CG PRO A 104 -66.236 0.796 -0.910 1.00 77.28 C -ATOM 842 CD PRO A 104 -66.536 -0.389 0.005 1.00 77.28 C -ATOM 843 N LYS A 105 -69.494 -0.636 -3.633 1.00 78.95 N -ATOM 844 CA LYS A 105 -69.732 -1.209 -4.970 1.00 78.95 C -ATOM 845 C LYS A 105 -69.529 -0.219 -6.120 1.00 78.95 C -ATOM 846 CB LYS A 105 -71.157 -1.792 -5.035 1.00 78.95 C -ATOM 847 O LYS A 105 -69.215 -0.646 -7.225 1.00 78.95 O -ATOM 848 CG LYS A 105 -71.413 -2.919 -4.020 1.00 78.95 C -ATOM 849 CD LYS A 105 -72.840 -3.470 -4.166 1.00 78.95 C -ATOM 850 CE LYS A 105 -73.099 -4.553 -3.111 1.00 78.95 C -ATOM 851 NZ LYS A 105 -74.495 -5.063 -3.167 1.00 78.95 N -ATOM 852 N THR A 106 -69.706 1.087 -5.897 1.00 79.07 N -ATOM 853 CA THR A 106 -69.544 2.127 -6.939 1.00 79.07 C -ATOM 854 C THR A 106 -68.374 3.061 -6.631 1.00 79.07 C -ATOM 855 CB THR A 106 -70.825 2.951 -7.188 1.00 79.07 C -ATOM 856 O THR A 106 -68.002 3.233 -5.468 1.00 79.07 O -ATOM 857 CG2 THR A 106 -72.130 2.169 -7.040 1.00 79.07 C -ATOM 858 OG1 THR A 106 -70.893 4.064 -6.330 1.00 79.07 O -ATOM 859 N LYS A 107 -67.822 3.732 -7.651 1.00 77.56 N -ATOM 860 CA LYS A 107 -66.731 4.705 -7.466 1.00 77.56 C -ATOM 861 C LYS A 107 -67.107 5.827 -6.485 1.00 77.56 C -ATOM 862 CB LYS A 107 -66.265 5.230 -8.836 1.00 77.56 C -ATOM 863 O LYS A 107 -66.382 6.047 -5.523 1.00 77.56 O -ATOM 864 CG LYS A 107 -65.091 6.204 -8.674 1.00 77.56 C -ATOM 865 CD LYS A 107 -64.435 6.584 -10.007 1.00 77.56 C -ATOM 866 CE LYS A 107 -63.407 7.677 -9.702 1.00 77.56 C -ATOM 867 NZ LYS A 107 -62.540 8.013 -10.853 1.00 77.56 N -ATOM 868 N GLU A 108 -68.277 6.448 -6.649 1.00 78.10 N -ATOM 869 CA GLU A 108 -68.764 7.513 -5.750 1.00 78.10 C -ATOM 870 C GLU A 108 -68.911 7.036 -4.293 1.00 78.10 C -ATOM 871 CB GLU A 108 -70.143 8.006 -6.221 1.00 78.10 C -ATOM 872 O GLU A 108 -68.613 7.769 -3.344 1.00 78.10 O -ATOM 873 CG GLU A 108 -70.182 8.560 -7.655 1.00 78.10 C -ATOM 874 CD GLU A 108 -71.564 9.130 -8.030 1.00 78.10 C -ATOM 875 OE1 GLU A 108 -71.638 9.824 -9.068 1.00 78.10 O -ATOM 876 OE2 GLU A 108 -72.540 8.883 -7.284 1.00 78.10 O -ATOM 877 N THR A 109 -69.362 5.791 -4.099 1.00 83.36 N -ATOM 878 CA THR A 109 -69.514 5.186 -2.764 1.00 83.36 C -ATOM 879 C THR A 109 -68.170 4.808 -2.143 1.00 83.36 C -ATOM 880 CB THR A 109 -70.465 3.978 -2.777 1.00 83.36 C -ATOM 881 O THR A 109 -68.036 4.890 -0.922 1.00 83.36 O -ATOM 882 CG2 THR A 109 -71.870 4.386 -3.234 1.00 83.36 C -ATOM 883 OG1 THR A 109 -69.982 2.947 -3.607 1.00 83.36 O -ATOM 884 N ARG A 110 -67.156 4.479 -2.961 1.00 79.30 N -ATOM 885 CA ARG A 110 -65.777 4.228 -2.518 1.00 79.30 C -ATOM 886 C ARG A 110 -65.085 5.523 -2.095 1.00 79.30 C -ATOM 887 CB ARG A 110 -64.992 3.462 -3.595 1.00 79.30 C -ATOM 888 O ARG A 110 -64.696 5.611 -0.938 1.00 79.30 O -ATOM 889 CG ARG A 110 -63.673 2.919 -3.018 1.00 79.30 C -ATOM 890 CD ARG A 110 -62.782 2.266 -4.078 1.00 79.30 C -ATOM 891 NE ARG A 110 -63.359 0.997 -4.571 1.00 79.30 N -ATOM 892 NH1 ARG A 110 -61.603 0.391 -5.920 1.00 79.30 N -ATOM 893 NH2 ARG A 110 -63.362 -0.975 -5.703 1.00 79.30 N -ATOM 894 CZ ARG A 110 -62.772 0.147 -5.394 1.00 79.30 C -ATOM 895 N GLU A 111 -65.094 6.558 -2.935 1.00 79.18 N -ATOM 896 CA GLU A 111 -64.565 7.894 -2.599 1.00 79.18 C -ATOM 897 C GLU A 111 -65.215 8.456 -1.316 1.00 79.18 C -ATOM 898 CB GLU A 111 -64.866 8.863 -3.757 1.00 79.18 C -ATOM 899 O GLU A 111 -64.562 9.037 -0.446 1.00 79.18 O -ATOM 900 CG GLU A 111 -64.070 8.592 -5.046 1.00 79.18 C -ATOM 901 CD GLU A 111 -64.523 9.469 -6.231 1.00 79.18 C -ATOM 902 OE1 GLU A 111 -64.024 9.226 -7.356 1.00 79.18 O -ATOM 903 OE2 GLU A 111 -65.388 10.357 -6.039 1.00 79.18 O -ATOM 904 N THR A 112 -66.525 8.238 -1.146 1.00 83.55 N -ATOM 905 CA THR A 112 -67.245 8.625 0.079 1.00 83.55 C -ATOM 906 C THR A 112 -66.809 7.800 1.300 1.00 83.55 C -ATOM 907 CB THR A 112 -68.761 8.510 -0.132 1.00 83.55 C -ATOM 908 O THR A 112 -66.743 8.336 2.409 1.00 83.55 O -ATOM 909 CG2 THR A 112 -69.564 8.985 1.076 1.00 83.55 C -ATOM 910 OG1 THR A 112 -69.182 9.335 -1.200 1.00 83.55 O -ATOM 911 N TYR A 113 -66.504 6.512 1.120 1.00 84.51 N -ATOM 912 CA TYR A 113 -66.034 5.617 2.180 1.00 84.51 C -ATOM 913 C TYR A 113 -64.573 5.888 2.579 1.00 84.51 C -ATOM 914 CB TYR A 113 -66.254 4.163 1.738 1.00 84.51 C -ATOM 915 O TYR A 113 -64.260 5.859 3.765 1.00 84.51 O -ATOM 916 CG TYR A 113 -65.987 3.128 2.812 1.00 84.51 C -ATOM 917 CD1 TYR A 113 -64.959 2.178 2.646 1.00 84.51 C -ATOM 918 CD2 TYR A 113 -66.794 3.096 3.965 1.00 84.51 C -ATOM 919 CE1 TYR A 113 -64.752 1.185 3.623 1.00 84.51 C -ATOM 920 CE2 TYR A 113 -66.575 2.119 4.953 1.00 84.51 C -ATOM 921 OH TYR A 113 -65.365 0.216 5.739 1.00 84.51 O -ATOM 922 CZ TYR A 113 -65.555 1.162 4.785 1.00 84.51 C -ATOM 923 N GLU A 114 -63.704 6.258 1.637 1.00 79.87 N -ATOM 924 CA GLU A 114 -62.340 6.745 1.899 1.00 79.87 C -ATOM 925 C GLU A 114 -62.361 7.994 2.798 1.00 79.87 C -ATOM 926 CB GLU A 114 -61.657 7.088 0.565 1.00 79.87 C -ATOM 927 O GLU A 114 -61.686 8.050 3.829 1.00 79.87 O -ATOM 928 CG GLU A 114 -61.320 5.866 -0.304 1.00 79.87 C -ATOM 929 CD GLU A 114 -61.052 6.286 -1.758 1.00 79.87 C -ATOM 930 OE1 GLU A 114 -61.619 5.640 -2.672 1.00 79.87 O -ATOM 931 OE2 GLU A 114 -60.343 7.301 -1.946 1.00 79.87 O -ATOM 932 N VAL A 115 -63.215 8.975 2.475 1.00 82.31 N -ATOM 933 CA VAL A 115 -63.392 10.187 3.298 1.00 82.31 C -ATOM 934 C VAL A 115 -63.968 9.848 4.682 1.00 82.31 C -ATOM 935 CB VAL A 115 -64.255 11.226 2.552 1.00 82.31 C -ATOM 936 O VAL A 115 -63.583 10.473 5.672 1.00 82.31 O -ATOM 937 CG1 VAL A 115 -64.530 12.483 3.393 1.00 82.31 C -ATOM 938 CG2 VAL A 115 -63.592 11.690 1.240 1.00 82.31 C -ATOM 939 N LEU A 116 -64.842 8.840 4.787 1.00 84.93 N -ATOM 940 CA LEU A 116 -65.350 8.342 6.071 1.00 84.93 C -ATOM 941 C LEU A 116 -64.253 7.661 6.911 1.00 84.93 C -ATOM 942 CB LEU A 116 -66.539 7.399 5.810 1.00 84.93 C -ATOM 943 O LEU A 116 -64.155 7.934 8.107 1.00 84.93 O -ATOM 944 CG LEU A 116 -67.173 6.821 7.087 1.00 84.93 C -ATOM 945 CD1 LEU A 116 -67.857 7.898 7.928 1.00 84.93 C -ATOM 946 CD2 LEU A 116 -68.221 5.779 6.715 1.00 84.93 C -ATOM 947 N LEU A 117 -63.409 6.818 6.306 1.00 82.45 N -ATOM 948 CA LEU A 117 -62.277 6.174 6.983 1.00 82.45 C -ATOM 949 C LEU A 117 -61.264 7.212 7.478 1.00 82.45 C -ATOM 950 CB LEU A 117 -61.603 5.162 6.037 1.00 82.45 C -ATOM 951 O LEU A 117 -60.871 7.167 8.642 1.00 82.45 O -ATOM 952 CG LEU A 117 -62.381 3.849 5.839 1.00 82.45 C -ATOM 953 CD1 LEU A 117 -61.743 3.050 4.701 1.00 82.45 C -ATOM 954 CD2 LEU A 117 -62.357 2.963 7.090 1.00 82.45 C -ATOM 955 N SER A 118 -60.916 8.196 6.643 1.00 77.23 N -ATOM 956 CA SER A 118 -60.037 9.311 7.021 1.00 77.23 C -ATOM 957 C SER A 118 -60.616 10.124 8.191 1.00 77.23 C -ATOM 958 CB SER A 118 -59.812 10.200 5.792 1.00 77.23 C -ATOM 959 O SER A 118 -59.909 10.454 9.147 1.00 77.23 O -ATOM 960 OG SER A 118 -58.816 11.170 6.050 1.00 77.23 O -ATOM 961 N PHE A 119 -61.931 10.372 8.188 1.00 78.56 N -ATOM 962 CA PHE A 119 -62.625 11.022 9.302 1.00 78.56 C -ATOM 963 C PHE A 119 -62.548 10.201 10.602 1.00 78.56 C -ATOM 964 CB PHE A 119 -64.081 11.284 8.887 1.00 78.56 C -ATOM 965 O PHE A 119 -62.325 10.754 11.681 1.00 78.56 O -ATOM 966 CG PHE A 119 -64.842 12.139 9.873 1.00 78.56 C -ATOM 967 CD1 PHE A 119 -65.300 11.581 11.082 1.00 78.56 C -ATOM 968 CD2 PHE A 119 -65.060 13.501 9.595 1.00 78.56 C -ATOM 969 CE1 PHE A 119 -65.935 12.394 12.031 1.00 78.56 C -ATOM 970 CE2 PHE A 119 -65.739 14.304 10.525 1.00 78.56 C -ATOM 971 CZ PHE A 119 -66.170 13.744 11.738 1.00 78.56 C -ATOM 972 N ILE A 120 -62.715 8.879 10.514 1.00 79.94 N -ATOM 973 CA ILE A 120 -62.675 7.968 11.665 1.00 79.94 C -ATOM 974 C ILE A 120 -61.247 7.814 12.207 1.00 79.94 C -ATOM 975 CB ILE A 120 -63.364 6.639 11.284 1.00 79.94 C -ATOM 976 O ILE A 120 -61.065 7.855 13.424 1.00 79.94 O -ATOM 977 CG1 ILE A 120 -64.889 6.904 11.216 1.00 79.94 C -ATOM 978 CG2 ILE A 120 -63.052 5.499 12.271 1.00 79.94 C -ATOM 979 CD1 ILE A 120 -65.704 5.734 10.667 1.00 79.94 C -ATOM 980 N GLN A 121 -60.225 7.752 11.348 1.00 76.11 N -ATOM 981 CA GLN A 121 -58.815 7.807 11.758 1.00 76.11 C -ATOM 982 C GLN A 121 -58.483 9.134 12.460 1.00 76.11 C -ATOM 983 CB GLN A 121 -57.919 7.602 10.526 1.00 76.11 C -ATOM 984 O GLN A 121 -57.746 9.143 13.444 1.00 76.11 O -ATOM 985 CG GLN A 121 -56.425 7.449 10.885 1.00 76.11 C -ATOM 986 CD GLN A 121 -55.520 7.432 9.654 1.00 76.11 C -ATOM 987 NE2 GLN A 121 -54.217 7.312 9.801 1.00 76.11 N -ATOM 988 OE1 GLN A 121 -55.958 7.564 8.529 1.00 76.11 O -ATOM 989 N ALA A 122 -59.069 10.257 12.033 1.00 74.79 N -ATOM 990 CA ALA A 122 -58.890 11.546 12.705 1.00 74.79 C -ATOM 991 C ALA A 122 -59.530 11.616 14.111 1.00 74.79 C -ATOM 992 CB ALA A 122 -59.409 12.655 11.782 1.00 74.79 C -ATOM 993 O ALA A 122 -59.160 12.492 14.894 1.00 74.79 O -ATOM 994 N ALA A 123 -60.466 10.717 14.445 1.00 73.37 N -ATOM 995 CA ALA A 123 -61.093 10.618 15.768 1.00 73.37 C -ATOM 996 C ALA A 123 -60.455 9.524 16.647 1.00 73.37 C -ATOM 997 CB ALA A 123 -62.599 10.399 15.574 1.00 73.37 C -ATOM 998 O ALA A 123 -60.031 9.785 17.773 1.00 73.37 O -ATOM 999 N LEU A 124 -60.322 8.301 16.122 1.00 70.87 N -ATOM 1000 CA LEU A 124 -59.706 7.172 16.828 1.00 70.87 C -ATOM 1001 C LEU A 124 -58.173 7.265 16.889 1.00 70.87 C -ATOM 1002 CB LEU A 124 -60.160 5.849 16.180 1.00 70.87 C -ATOM 1003 O LEU A 124 -57.551 6.585 17.711 1.00 70.87 O -ATOM 1004 CG LEU A 124 -61.667 5.557 16.304 1.00 70.87 C -ATOM 1005 CD1 LEU A 124 -61.984 4.213 15.651 1.00 70.87 C -ATOM 1006 CD2 LEU A 124 -62.128 5.478 17.762 1.00 70.87 C -ATOM 1007 N GLY A 125 -57.553 8.118 16.075 1.00 67.55 N -ATOM 1008 CA GLY A 125 -56.109 8.158 15.873 1.00 67.55 C -ATOM 1009 C GLY A 125 -55.606 6.953 15.080 1.00 67.55 C -ATOM 1010 O GLY A 125 -56.376 6.131 14.586 1.00 67.55 O -ATOM 1011 N ASP A 126 -54.285 6.831 14.979 1.00 64.37 N -ATOM 1012 CA ASP A 126 -53.652 5.730 14.257 1.00 64.37 C -ATOM 1013 C ASP A 126 -53.893 4.402 14.973 1.00 64.37 C -ATOM 1014 CB ASP A 126 -52.163 6.014 14.078 1.00 64.37 C -ATOM 1015 O ASP A 126 -53.405 4.172 16.083 1.00 64.37 O -ATOM 1016 CG ASP A 126 -51.984 7.346 13.362 1.00 64.37 C -ATOM 1017 OD1 ASP A 126 -52.012 7.370 12.115 1.00 64.37 O -ATOM 1018 OD2 ASP A 126 -51.858 8.361 14.083 1.00 64.37 O -ATOM 1019 N GLN A 127 -54.677 3.544 14.331 1.00 68.92 N -ATOM 1020 CA GLN A 127 -55.062 2.214 14.782 1.00 68.92 C -ATOM 1021 C GLN A 127 -54.963 1.244 13.592 1.00 68.92 C -ATOM 1022 CB GLN A 127 -56.505 2.245 15.322 1.00 68.92 C -ATOM 1023 O GLN A 127 -55.124 1.680 12.451 1.00 68.92 O -ATOM 1024 CG GLN A 127 -56.702 3.075 16.600 1.00 68.92 C -ATOM 1025 CD GLN A 127 -55.982 2.474 17.802 1.00 68.92 C -ATOM 1026 NE2 GLN A 127 -54.803 2.935 18.156 1.00 68.92 N -ATOM 1027 OE1 GLN A 127 -56.469 1.574 18.456 1.00 68.92 O -ATOM 1028 N PRO A 128 -54.718 -0.055 13.832 1.00 68.57 N -ATOM 1029 CA PRO A 128 -54.867 -1.111 12.832 1.00 68.57 C -ATOM 1030 C PRO A 128 -56.139 -1.002 11.966 1.00 68.57 C -ATOM 1031 CB PRO A 128 -54.835 -2.397 13.657 1.00 68.57 C -ATOM 1032 O PRO A 128 -57.208 -0.611 12.443 1.00 68.57 O -ATOM 1033 CG PRO A 128 -53.848 -2.069 14.771 1.00 68.57 C -ATOM 1034 CD PRO A 128 -54.158 -0.602 15.062 1.00 68.57 C -ATOM 1035 N ARG A 129 -56.024 -1.356 10.677 1.00 69.49 N -ATOM 1036 CA ARG A 129 -57.082 -1.175 9.660 1.00 69.49 C -ATOM 1037 C ARG A 129 -58.373 -1.939 9.985 1.00 69.49 C -ATOM 1038 CB ARG A 129 -56.510 -1.528 8.269 1.00 69.49 C -ATOM 1039 O ARG A 129 -59.452 -1.458 9.661 1.00 69.49 O -ATOM 1040 CG ARG A 129 -57.492 -1.297 7.104 1.00 69.49 C -ATOM 1041 CD ARG A 129 -56.807 -1.513 5.744 1.00 69.49 C -ATOM 1042 NE ARG A 129 -57.774 -1.458 4.628 1.00 69.49 N -ATOM 1043 NH1 ARG A 129 -56.406 -2.249 2.950 1.00 69.49 N -ATOM 1044 NH2 ARG A 129 -58.474 -1.598 2.460 1.00 69.49 N -ATOM 1045 CZ ARG A 129 -57.549 -1.773 3.361 1.00 69.49 C -ATOM 1046 N ASP A 130 -58.287 -3.065 10.693 1.00 70.50 N -ATOM 1047 CA ASP A 130 -59.445 -3.813 11.206 1.00 70.50 C -ATOM 1048 C ASP A 130 -60.245 -3.023 12.263 1.00 70.50 C -ATOM 1049 CB ASP A 130 -58.984 -5.184 11.751 1.00 70.50 C -ATOM 1050 O ASP A 130 -61.473 -3.113 12.301 1.00 70.50 O -ATOM 1051 CG ASP A 130 -58.062 -5.110 12.978 1.00 70.50 C -ATOM 1052 OD1 ASP A 130 -57.188 -4.220 13.007 1.00 70.50 O -ATOM 1053 OD2 ASP A 130 -58.228 -5.915 13.928 1.00 70.50 O -ATOM 1054 N ILE A 131 -59.582 -2.190 13.077 1.00 75.65 N -ATOM 1055 CA ILE A 131 -60.246 -1.253 13.999 1.00 75.65 C -ATOM 1056 C ILE A 131 -60.921 -0.121 13.216 1.00 75.65 C -ATOM 1057 CB ILE A 131 -59.271 -0.708 15.077 1.00 75.65 C -ATOM 1058 O ILE A 131 -62.069 0.208 13.510 1.00 75.65 O -ATOM 1059 CG1 ILE A 131 -58.683 -1.864 15.917 1.00 75.65 C -ATOM 1060 CG2 ILE A 131 -59.985 0.301 16.002 1.00 75.65 C -ATOM 1061 CD1 ILE A 131 -57.644 -1.465 16.968 1.00 75.65 C -ATOM 1062 N LEU A 132 -60.243 0.460 12.218 1.00 77.17 N -ATOM 1063 CA LEU A 132 -60.775 1.583 11.433 1.00 77.17 C -ATOM 1064 C LEU A 132 -61.971 1.172 10.558 1.00 77.17 C -ATOM 1065 CB LEU A 132 -59.655 2.220 10.587 1.00 77.17 C -ATOM 1066 O LEU A 132 -63.011 1.828 10.608 1.00 77.17 O -ATOM 1067 CG LEU A 132 -58.509 2.867 11.391 1.00 77.17 C -ATOM 1068 CD1 LEU A 132 -57.457 3.416 10.429 1.00 77.17 C -ATOM 1069 CD2 LEU A 132 -58.989 4.024 12.275 1.00 77.17 C -ATOM 1070 N CYS A 133 -61.868 0.066 9.815 1.00 78.73 N -ATOM 1071 CA CYS A 133 -62.976 -0.458 9.015 1.00 78.73 C -ATOM 1072 C CYS A 133 -64.123 -0.966 9.897 1.00 78.73 C -ATOM 1073 CB CYS A 133 -62.467 -1.543 8.056 1.00 78.73 C -ATOM 1074 O CYS A 133 -65.269 -0.614 9.644 1.00 78.73 O -ATOM 1075 SG CYS A 133 -61.327 -0.823 6.834 1.00 78.73 S -ATOM 1076 N GLY A 134 -63.836 -1.683 10.992 1.00 78.24 N -ATOM 1077 CA GLY A 134 -64.874 -2.095 11.942 1.00 78.24 C -ATOM 1078 C GLY A 134 -65.605 -0.908 12.585 1.00 78.24 C -ATOM 1079 O GLY A 134 -66.812 -0.976 12.815 1.00 78.24 O -ATOM 1080 N ALA A 135 -64.908 0.206 12.838 1.00 77.70 N -ATOM 1081 CA ALA A 135 -65.528 1.449 13.292 1.00 77.70 C -ATOM 1082 C ALA A 135 -66.369 2.120 12.198 1.00 77.70 C -ATOM 1083 CB ALA A 135 -64.442 2.372 13.848 1.00 77.70 C -ATOM 1084 O ALA A 135 -67.445 2.625 12.506 1.00 77.70 O -ATOM 1085 N ALA A 136 -65.939 2.083 10.934 1.00 82.25 N -ATOM 1086 CA ALA A 136 -66.748 2.555 9.812 1.00 82.25 C -ATOM 1087 C ALA A 136 -68.020 1.712 9.621 1.00 82.25 C -ATOM 1088 CB ALA A 136 -65.876 2.611 8.554 1.00 82.25 C -ATOM 1089 O ALA A 136 -69.089 2.283 9.420 1.00 82.25 O -ATOM 1090 N ASP A 137 -67.940 0.387 9.775 1.00 81.97 N -ATOM 1091 CA ASP A 137 -69.091 -0.521 9.731 1.00 81.97 C -ATOM 1092 C ASP A 137 -70.113 -0.238 10.840 1.00 81.97 C -ATOM 1093 CB ASP A 137 -68.625 -1.978 9.860 1.00 81.97 C -ATOM 1094 O ASP A 137 -71.305 -0.125 10.553 1.00 81.97 O -ATOM 1095 CG ASP A 137 -68.071 -2.566 8.569 1.00 81.97 C -ATOM 1096 OD1 ASP A 137 -68.703 -2.367 7.511 1.00 81.97 O -ATOM 1097 OD2 ASP A 137 -67.109 -3.354 8.656 1.00 81.97 O -ATOM 1098 N GLU A 138 -69.673 -0.100 12.098 1.00 79.85 N -ATOM 1099 CA GLU A 138 -70.566 0.200 13.231 1.00 79.85 C -ATOM 1100 C GLU A 138 -71.143 1.628 13.115 1.00 79.85 C -ATOM 1101 CB GLU A 138 -69.836 -0.003 14.577 1.00 79.85 C -ATOM 1102 O GLU A 138 -72.337 1.830 13.335 1.00 79.85 O -ATOM 1103 CG GLU A 138 -69.359 -1.445 14.874 1.00 79.85 C -ATOM 1104 CD GLU A 138 -70.362 -2.390 15.564 1.00 79.85 C -ATOM 1105 OE1 GLU A 138 -69.899 -3.408 16.148 1.00 79.85 O -ATOM 1106 OE2 GLU A 138 -71.590 -2.195 15.484 1.00 79.85 O -ATOM 1107 N VAL A 139 -70.349 2.621 12.688 1.00 83.97 N -ATOM 1108 CA VAL A 139 -70.835 3.992 12.430 1.00 83.97 C -ATOM 1109 C VAL A 139 -71.855 4.017 11.288 1.00 83.97 C -ATOM 1110 CB VAL A 139 -69.657 4.956 12.167 1.00 83.97 C -ATOM 1111 O VAL A 139 -72.892 4.669 11.418 1.00 83.97 O -ATOM 1112 CG1 VAL A 139 -70.079 6.313 11.584 1.00 83.97 C -ATOM 1113 CG2 VAL A 139 -68.910 5.256 13.476 1.00 83.97 C -ATOM 1114 N LEU A 140 -71.625 3.286 10.192 1.00 84.15 N -ATOM 1115 CA LEU A 140 -72.601 3.162 9.106 1.00 84.15 C -ATOM 1116 C LEU A 140 -73.852 2.406 9.552 1.00 84.15 C -ATOM 1117 CB LEU A 140 -71.972 2.502 7.869 1.00 84.15 C -ATOM 1118 O LEU A 140 -74.951 2.843 9.216 1.00 84.15 O -ATOM 1119 CG LEU A 140 -71.034 3.430 7.083 1.00 84.15 C -ATOM 1120 CD1 LEU A 140 -70.260 2.635 6.032 1.00 84.15 C -ATOM 1121 CD2 LEU A 140 -71.807 4.541 6.360 1.00 84.15 C -ATOM 1122 N ALA A 141 -73.718 1.353 10.362 1.00 82.22 N -ATOM 1123 CA ALA A 141 -74.856 0.639 10.932 1.00 82.22 C -ATOM 1124 C ALA A 141 -75.733 1.582 11.768 1.00 82.22 C -ATOM 1125 CB ALA A 141 -74.356 -0.556 11.755 1.00 82.22 C -ATOM 1126 O ALA A 141 -76.950 1.605 11.588 1.00 82.22 O -ATOM 1127 N VAL A 142 -75.133 2.425 12.615 1.00 83.32 N -ATOM 1128 CA VAL A 142 -75.854 3.439 13.401 1.00 83.32 C -ATOM 1129 C VAL A 142 -76.493 4.507 12.500 1.00 83.32 C -ATOM 1130 CB VAL A 142 -74.923 4.056 14.465 1.00 83.32 C -ATOM 1131 O VAL A 142 -77.677 4.814 12.660 1.00 83.32 O -ATOM 1132 CG1 VAL A 142 -75.603 5.210 15.205 1.00 83.32 C -ATOM 1133 CG2 VAL A 142 -74.534 3.022 15.529 1.00 83.32 C -ATOM 1134 N LEU A 143 -75.762 5.046 11.515 1.00 84.31 N -ATOM 1135 CA LEU A 143 -76.270 6.071 10.588 1.00 84.31 C -ATOM 1136 C LEU A 143 -77.419 5.567 9.695 1.00 84.31 C -ATOM 1137 CB LEU A 143 -75.116 6.609 9.714 1.00 84.31 C -ATOM 1138 O LEU A 143 -78.345 6.329 9.405 1.00 84.31 O -ATOM 1139 CG LEU A 143 -74.125 7.546 10.433 1.00 84.31 C -ATOM 1140 CD1 LEU A 143 -72.983 7.920 9.488 1.00 84.31 C -ATOM 1141 CD2 LEU A 143 -74.793 8.846 10.892 1.00 84.31 C -ATOM 1142 N LYS A 144 -77.369 4.301 9.264 1.00 81.05 N -ATOM 1143 CA LYS A 144 -78.346 3.665 8.363 1.00 81.05 C -ATOM 1144 C LYS A 144 -79.503 2.978 9.085 1.00 81.05 C -ATOM 1145 CB LYS A 144 -77.619 2.672 7.440 1.00 81.05 C -ATOM 1146 O LYS A 144 -80.533 2.735 8.465 1.00 81.05 O -ATOM 1147 CG LYS A 144 -76.690 3.359 6.426 1.00 81.05 C -ATOM 1148 CD LYS A 144 -77.483 4.091 5.339 1.00 81.05 C -ATOM 1149 CE LYS A 144 -76.546 4.427 4.184 1.00 81.05 C -ATOM 1150 NZ LYS A 144 -77.236 5.201 3.134 1.00 81.05 N -ATOM 1151 N ASN A 145 -79.391 2.698 10.383 1.00 80.90 N -ATOM 1152 CA ASN A 145 -80.478 2.109 11.162 1.00 80.90 C -ATOM 1153 C ASN A 145 -81.652 3.095 11.303 1.00 80.90 C -ATOM 1154 CB ASN A 145 -79.917 1.636 12.510 1.00 80.90 C -ATOM 1155 O ASN A 145 -81.638 4.006 12.135 1.00 80.90 O -ATOM 1156 CG ASN A 145 -80.939 1.001 13.430 1.00 80.90 C -ATOM 1157 ND2 ASN A 145 -80.513 0.630 14.614 1.00 80.90 N -ATOM 1158 OD1 ASN A 145 -82.106 0.811 13.111 1.00 80.90 O -ATOM 1159 N GLU A 146 -82.698 2.902 10.498 1.00 72.91 N -ATOM 1160 CA GLU A 146 -83.916 3.727 10.474 1.00 72.91 C -ATOM 1161 C GLU A 146 -84.698 3.745 11.799 1.00 72.91 C -ATOM 1162 CB GLU A 146 -84.839 3.259 9.342 1.00 72.91 C -ATOM 1163 O GLU A 146 -85.532 4.623 12.006 1.00 72.91 O -ATOM 1164 CG GLU A 146 -84.178 3.368 7.960 1.00 72.91 C -ATOM 1165 CD GLU A 146 -85.217 3.265 6.836 1.00 72.91 C -ATOM 1166 OE1 GLU A 146 -85.081 4.044 5.867 1.00 72.91 O -ATOM 1167 OE2 GLU A 146 -86.153 2.447 6.987 1.00 72.91 O -ATOM 1168 N LYS A 147 -84.422 2.812 12.721 1.00 78.61 N -ATOM 1169 CA LYS A 147 -85.103 2.731 14.024 1.00 78.61 C -ATOM 1170 C LYS A 147 -84.554 3.720 15.057 1.00 78.61 C -ATOM 1171 CB LYS A 147 -85.044 1.294 14.566 1.00 78.61 C -ATOM 1172 O LYS A 147 -85.253 4.005 16.027 1.00 78.61 O -ATOM 1173 CG LYS A 147 -85.668 0.282 13.593 1.00 78.61 C -ATOM 1174 CD LYS A 147 -85.503 -1.156 14.092 1.00 78.61 C -ATOM 1175 CE LYS A 147 -86.127 -2.095 13.054 1.00 78.61 C -ATOM 1176 NZ LYS A 147 -85.885 -3.520 13.381 1.00 78.61 N -ATOM 1177 N LEU A 148 -83.331 4.221 14.868 1.00 77.90 N -ATOM 1178 CA LEU A 148 -82.694 5.190 15.764 1.00 77.90 C -ATOM 1179 C LEU A 148 -83.017 6.623 15.333 1.00 77.90 C -ATOM 1180 CB LEU A 148 -81.172 4.973 15.789 1.00 77.90 C -ATOM 1181 O LEU A 148 -82.845 6.995 14.171 1.00 77.90 O -ATOM 1182 CG LEU A 148 -80.708 3.655 16.424 1.00 77.90 C -ATOM 1183 CD1 LEU A 148 -79.216 3.481 16.155 1.00 77.90 C -ATOM 1184 CD2 LEU A 148 -80.936 3.625 17.936 1.00 77.90 C -ATOM 1185 N ARG A 149 -83.426 7.458 16.289 1.00 80.69 N -ATOM 1186 CA ARG A 149 -83.587 8.905 16.088 1.00 80.69 C -ATOM 1187 C ARG A 149 -82.219 9.569 15.986 1.00 80.69 C -ATOM 1188 CB ARG A 149 -84.394 9.518 17.241 1.00 80.69 C -ATOM 1189 O ARG A 149 -81.247 9.095 16.561 1.00 80.69 O -ATOM 1190 CG ARG A 149 -85.752 8.836 17.452 1.00 80.69 C -ATOM 1191 CD ARG A 149 -86.454 9.434 18.671 1.00 80.69 C -ATOM 1192 NE ARG A 149 -87.466 8.501 19.180 1.00 80.69 N -ATOM 1193 NH1 ARG A 149 -88.843 10.010 20.222 1.00 80.69 N -ATOM 1194 NH2 ARG A 149 -89.325 7.831 20.291 1.00 80.69 N -ATOM 1195 CZ ARG A 149 -88.535 8.786 19.892 1.00 80.69 C -ATOM 1196 N ASP A 150 -82.144 10.740 15.361 1.00 77.07 N -ATOM 1197 CA ASP A 150 -80.859 11.416 15.111 1.00 77.07 C -ATOM 1198 C ASP A 150 -80.074 11.754 16.404 1.00 77.07 C -ATOM 1199 CB ASP A 150 -81.143 12.662 14.247 1.00 77.07 C -ATOM 1200 O ASP A 150 -78.850 11.684 16.439 1.00 77.07 O -ATOM 1201 CG ASP A 150 -80.064 12.977 13.203 1.00 77.07 C -ATOM 1202 OD1 ASP A 150 -79.185 12.119 12.962 1.00 77.07 O -ATOM 1203 OD2 ASP A 150 -80.165 14.071 12.609 1.00 77.07 O -ATOM 1204 N LYS A 151 -80.774 12.013 17.524 1.00 79.23 N -ATOM 1205 CA LYS A 151 -80.151 12.162 18.859 1.00 79.23 C -ATOM 1206 C LYS A 151 -79.624 10.852 19.457 1.00 79.23 C -ATOM 1207 CB LYS A 151 -81.134 12.796 19.857 1.00 79.23 C -ATOM 1208 O LYS A 151 -78.706 10.888 20.268 1.00 79.23 O -ATOM 1209 CG LYS A 151 -81.362 14.291 19.601 1.00 79.23 C -ATOM 1210 CD LYS A 151 -82.111 14.933 20.778 1.00 79.23 C -ATOM 1211 CE LYS A 151 -82.204 16.447 20.564 1.00 79.23 C -ATOM 1212 NZ LYS A 151 -82.739 17.146 21.759 1.00 79.23 N -ATOM 1213 N GLU A 152 -80.227 9.720 19.109 1.00 81.70 N -ATOM 1214 CA GLU A 152 -79.818 8.388 19.571 1.00 81.70 C -ATOM 1215 C GLU A 152 -78.613 7.916 18.747 1.00 81.70 C -ATOM 1216 CB GLU A 152 -81.017 7.420 19.491 1.00 81.70 C -ATOM 1217 O GLU A 152 -77.599 7.542 19.330 1.00 81.70 O -ATOM 1218 CG GLU A 152 -82.156 7.805 20.465 1.00 81.70 C -ATOM 1219 CD GLU A 152 -83.563 7.325 20.054 1.00 81.70 C -ATOM 1220 OE1 GLU A 152 -84.532 7.719 20.748 1.00 81.70 O -ATOM 1221 OE2 GLU A 152 -83.716 6.692 18.986 1.00 81.70 O -ATOM 1222 N ARG A 153 -78.663 8.096 17.417 1.00 82.44 N -ATOM 1223 CA ARG A 153 -77.524 7.889 16.505 1.00 82.44 C -ATOM 1224 C ARG A 153 -76.297 8.685 16.929 1.00 82.44 C -ATOM 1225 CB ARG A 153 -77.885 8.292 15.070 1.00 82.44 C -ATOM 1226 O ARG A 153 -75.227 8.108 17.093 1.00 82.44 O -ATOM 1227 CG ARG A 153 -78.953 7.396 14.448 1.00 82.44 C -ATOM 1228 CD ARG A 153 -79.157 7.827 12.998 1.00 82.44 C -ATOM 1229 NE ARG A 153 -80.167 6.994 12.337 1.00 82.44 N -ATOM 1230 NH1 ARG A 153 -80.728 8.468 10.671 1.00 82.44 N -ATOM 1231 NH2 ARG A 153 -81.709 6.467 10.775 1.00 82.44 N -ATOM 1232 CZ ARG A 153 -80.862 7.316 11.267 1.00 82.44 C -ATOM 1233 N ARG A 154 -76.459 9.993 17.175 1.00 82.20 N -ATOM 1234 CA ARG A 154 -75.374 10.828 17.702 1.00 82.20 C -ATOM 1235 C ARG A 154 -74.820 10.279 19.010 1.00 82.20 C -ATOM 1236 CB ARG A 154 -75.820 12.289 17.841 1.00 82.20 C -ATOM 1237 O ARG A 154 -73.610 10.197 19.144 1.00 82.20 O -ATOM 1238 CG ARG A 154 -74.639 13.123 18.355 1.00 82.20 C -ATOM 1239 CD ARG A 154 -74.896 14.620 18.266 1.00 82.20 C -ATOM 1240 NE ARG A 154 -73.727 15.372 18.751 1.00 82.20 N -ATOM 1241 NH1 ARG A 154 -74.582 17.470 18.386 1.00 82.20 N -ATOM 1242 NH2 ARG A 154 -72.501 17.297 19.018 1.00 82.20 N -ATOM 1243 CZ ARG A 154 -73.602 16.685 18.728 1.00 82.20 C -ATOM 1244 N LYS A 155 -75.673 9.861 19.950 1.00 82.22 N -ATOM 1245 CA LYS A 155 -75.212 9.337 21.242 1.00 82.22 C -ATOM 1246 C LYS A 155 -74.405 8.039 21.106 1.00 82.22 C -ATOM 1247 CB LYS A 155 -76.406 9.176 22.193 1.00 82.22 C -ATOM 1248 O LYS A 155 -73.463 7.858 21.866 1.00 82.22 O -ATOM 1249 CG LYS A 155 -75.910 8.913 23.620 1.00 82.22 C -ATOM 1250 CD LYS A 155 -77.057 8.697 24.604 1.00 82.22 C -ATOM 1251 CE LYS A 155 -76.423 8.413 25.969 1.00 82.22 C -ATOM 1252 NZ LYS A 155 -77.428 7.978 26.965 1.00 82.22 N -ATOM 1253 N GLU A 156 -74.751 7.155 20.172 1.00 81.13 N -ATOM 1254 CA GLU A 156 -73.975 5.933 19.906 1.00 81.13 C -ATOM 1255 C GLU A 156 -72.662 6.236 19.160 1.00 81.13 C -ATOM 1256 CB GLU A 156 -74.847 4.901 19.167 1.00 81.13 C -ATOM 1257 O GLU A 156 -71.620 5.686 19.510 1.00 81.13 O -ATOM 1258 CG GLU A 156 -75.938 4.334 20.097 1.00 81.13 C -ATOM 1259 CD GLU A 156 -76.814 3.236 19.467 1.00 81.13 C -ATOM 1260 OE1 GLU A 156 -77.511 2.549 20.252 1.00 81.13 O -ATOM 1261 OE2 GLU A 156 -76.826 3.103 18.224 1.00 81.13 O -ATOM 1262 N ILE A 157 -72.669 7.178 18.211 1.00 81.95 N -ATOM 1263 CA ILE A 157 -71.464 7.631 17.492 1.00 81.95 C -ATOM 1264 C ILE A 157 -70.498 8.384 18.420 1.00 81.95 C -ATOM 1265 CB ILE A 157 -71.881 8.448 16.247 1.00 81.95 C -ATOM 1266 O ILE A 157 -69.302 8.106 18.393 1.00 81.95 O -ATOM 1267 CG1 ILE A 157 -72.478 7.479 15.199 1.00 81.95 C -ATOM 1268 CG2 ILE A 157 -70.708 9.224 15.623 1.00 81.95 C -ATOM 1269 CD1 ILE A 157 -73.326 8.157 14.121 1.00 81.95 C -ATOM 1270 N ASP A 158 -70.998 9.255 19.300 1.00 81.25 N -ATOM 1271 CA ASP A 158 -70.199 9.940 20.326 1.00 81.25 C -ATOM 1272 C ASP A 158 -69.634 8.950 21.374 1.00 81.25 C -ATOM 1273 CB ASP A 158 -71.029 11.049 21.018 1.00 81.25 C -ATOM 1274 O ASP A 158 -68.626 9.241 22.017 1.00 81.25 O -ATOM 1275 CG ASP A 158 -71.303 12.316 20.182 1.00 81.25 C -ATOM 1276 OD1 ASP A 158 -70.521 12.630 19.255 1.00 81.25 O -ATOM 1277 OD2 ASP A 158 -72.261 13.052 20.520 1.00 81.25 O -ATOM 1278 N LEU A 159 -70.240 7.761 21.528 1.00 77.67 N -ATOM 1279 CA LEU A 159 -69.712 6.663 22.355 1.00 77.67 C -ATOM 1280 C LEU A 159 -68.594 5.867 21.655 1.00 77.67 C -ATOM 1281 CB LEU A 159 -70.856 5.699 22.741 1.00 77.67 C -ATOM 1282 O LEU A 159 -67.747 5.277 22.324 1.00 77.67 O -ATOM 1283 CG LEU A 159 -70.760 5.221 24.201 1.00 77.67 C -ATOM 1284 CD1 LEU A 159 -71.506 6.188 25.126 1.00 77.67 C -ATOM 1285 CD2 LEU A 159 -71.384 3.835 24.369 1.00 77.67 C -ATOM 1286 N LEU A 160 -68.615 5.819 20.318 1.00 73.74 N -ATOM 1287 CA LEU A 160 -67.647 5.101 19.480 1.00 73.74 C -ATOM 1288 C LEU A 160 -66.414 5.953 19.151 1.00 73.74 C -ATOM 1289 CB LEU A 160 -68.350 4.647 18.183 1.00 73.74 C -ATOM 1290 O LEU A 160 -65.295 5.448 19.199 1.00 73.74 O -ATOM 1291 CG LEU A 160 -69.270 3.423 18.351 1.00 73.74 C -ATOM 1292 CD1 LEU A 160 -70.201 3.296 17.143 1.00 73.74 C -ATOM 1293 CD2 LEU A 160 -68.458 2.127 18.457 1.00 73.74 C -ATOM 1294 N LEU A 161 -66.616 7.230 18.811 1.00 74.44 N -ATOM 1295 CA LEU A 161 -65.580 8.149 18.318 1.00 74.44 C -ATOM 1296 C LEU A 161 -65.156 9.217 19.346 1.00 74.44 C -ATOM 1297 CB LEU A 161 -66.078 8.809 17.014 1.00 74.44 C -ATOM 1298 O LEU A 161 -64.214 9.965 19.088 1.00 74.44 O -ATOM 1299 CG LEU A 161 -66.455 7.853 15.864 1.00 74.44 C -ATOM 1300 CD1 LEU A 161 -66.841 8.677 14.633 1.00 74.44 C -ATOM 1301 CD2 LEU A 161 -65.312 6.917 15.458 1.00 74.44 C -ATOM 1302 N GLY A 162 -65.833 9.297 20.497 1.00 70.76 N -ATOM 1303 CA GLY A 162 -65.755 10.441 21.411 1.00 70.76 C -ATOM 1304 C GLY A 162 -66.669 11.593 20.972 1.00 70.76 C -ATOM 1305 O GLY A 162 -67.230 11.565 19.880 1.00 70.76 O -ATOM 1306 N GLN A 163 -66.834 12.613 21.824 1.00 67.14 N -ATOM 1307 CA GLN A 163 -67.754 13.732 21.563 1.00 67.14 C -ATOM 1308 C GLN A 163 -67.409 14.467 20.256 1.00 67.14 C -ATOM 1309 CB GLN A 163 -67.755 14.730 22.736 1.00 67.14 C -ATOM 1310 O GLN A 163 -66.405 15.176 20.173 1.00 67.14 O -ATOM 1311 CG GLN A 163 -68.353 14.156 24.030 1.00 67.14 C -ATOM 1312 CD GLN A 163 -68.434 15.181 25.165 1.00 67.14 C -ATOM 1313 NE2 GLN A 163 -68.776 14.757 26.362 1.00 67.14 N -ATOM 1314 OE1 GLN A 163 -68.201 16.369 25.023 1.00 67.14 O -ATOM 1315 N THR A 164 -68.266 14.329 19.245 1.00 66.71 N -ATOM 1316 CA THR A 164 -68.131 15.018 17.959 1.00 66.71 C -ATOM 1317 C THR A 164 -68.795 16.394 17.994 1.00 66.71 C -ATOM 1318 CB THR A 164 -68.659 14.169 16.787 1.00 66.71 C -ATOM 1319 O THR A 164 -69.872 16.566 18.570 1.00 66.71 O -ATOM 1320 CG2 THR A 164 -67.852 12.886 16.588 1.00 66.71 C -ATOM 1321 OG1 THR A 164 -70.014 13.802 16.919 1.00 66.71 O -ATOM 1322 N ASP A 165 -68.164 17.400 17.376 1.00 75.51 N -ATOM 1323 CA ASP A 165 -68.785 18.719 17.203 1.00 75.51 C -ATOM 1324 C ASP A 165 -69.964 18.663 16.208 1.00 75.51 C -ATOM 1325 CB ASP A 165 -67.733 19.802 16.879 1.00 75.51 C -ATOM 1326 O ASP A 165 -70.042 17.775 15.359 1.00 75.51 O -ATOM 1327 CG ASP A 165 -67.100 19.710 15.486 1.00 75.51 C -ATOM 1328 OD1 ASP A 165 -67.829 19.957 14.497 1.00 75.51 O -ATOM 1329 OD2 ASP A 165 -65.887 19.407 15.392 1.00 75.51 O -ATOM 1330 N ASP A 166 -70.913 19.597 16.318 1.00 76.62 N -ATOM 1331 CA ASP A 166 -72.155 19.576 15.526 1.00 76.62 C -ATOM 1332 C ASP A 166 -71.888 19.603 14.010 1.00 76.62 C -ATOM 1333 CB ASP A 166 -73.045 20.767 15.932 1.00 76.62 C -ATOM 1334 O ASP A 166 -72.545 18.900 13.238 1.00 76.62 O -ATOM 1335 CG ASP A 166 -73.746 20.592 17.286 1.00 76.62 C -ATOM 1336 OD1 ASP A 166 -73.240 19.821 18.137 1.00 76.62 O -ATOM 1337 OD2 ASP A 166 -74.832 21.175 17.472 1.00 76.62 O -ATOM 1338 N THR A 167 -70.883 20.367 13.572 1.00 79.30 N -ATOM 1339 CA THR A 167 -70.447 20.417 12.170 1.00 79.30 C -ATOM 1340 C THR A 167 -69.869 19.083 11.696 1.00 79.30 C -ATOM 1341 CB THR A 167 -69.443 21.564 11.933 1.00 79.30 C -ATOM 1342 O THR A 167 -70.233 18.605 10.620 1.00 79.30 O -ATOM 1343 CG2 THR A 167 -70.188 22.834 11.518 1.00 79.30 C -ATOM 1344 OG1 THR A 167 -68.710 21.939 13.080 1.00 79.30 O -ATOM 1345 N ARG A 168 -69.035 18.435 12.514 1.00 76.12 N -ATOM 1346 CA ARG A 168 -68.492 17.088 12.297 1.00 76.12 C -ATOM 1347 C ARG A 168 -69.582 16.028 12.211 1.00 76.12 C -ATOM 1348 CB ARG A 168 -67.519 16.768 13.443 1.00 76.12 C -ATOM 1349 O ARG A 168 -69.570 15.243 11.264 1.00 76.12 O -ATOM 1350 CG ARG A 168 -66.092 17.204 13.106 1.00 76.12 C -ATOM 1351 CD ARG A 168 -65.132 16.707 14.191 1.00 76.12 C -ATOM 1352 NE ARG A 168 -63.950 17.573 14.269 1.00 76.12 N -ATOM 1353 NH1 ARG A 168 -62.293 15.988 14.047 1.00 76.12 N -ATOM 1354 NH2 ARG A 168 -61.752 18.143 14.235 1.00 76.12 N -ATOM 1355 CZ ARG A 168 -62.678 17.229 14.182 1.00 76.12 C -ATOM 1356 N TYR A 169 -70.545 16.035 13.133 1.00 82.42 N -ATOM 1357 CA TYR A 169 -71.678 15.108 13.101 1.00 82.42 C -ATOM 1358 C TYR A 169 -72.504 15.277 11.814 1.00 82.42 C -ATOM 1359 CB TYR A 169 -72.546 15.283 14.356 1.00 82.42 C -ATOM 1360 O TYR A 169 -72.843 14.294 11.155 1.00 82.42 O -ATOM 1361 CG TYR A 169 -73.703 14.299 14.389 1.00 82.42 C -ATOM 1362 CD1 TYR A 169 -75.004 14.708 14.031 1.00 82.42 C -ATOM 1363 CD2 TYR A 169 -73.449 12.944 14.674 1.00 82.42 C -ATOM 1364 CE1 TYR A 169 -76.044 13.759 13.926 1.00 82.42 C -ATOM 1365 CE2 TYR A 169 -74.481 11.993 14.548 1.00 82.42 C -ATOM 1366 OH TYR A 169 -76.755 11.454 14.005 1.00 82.42 O -ATOM 1367 CZ TYR A 169 -75.779 12.391 14.162 1.00 82.42 C -ATOM 1368 N HIS A 170 -72.762 16.515 11.381 1.00 83.25 N -ATOM 1369 CA HIS A 170 -73.461 16.767 10.118 1.00 83.25 C -ATOM 1370 C HIS A 170 -72.667 16.337 8.871 1.00 83.25 C -ATOM 1371 CB HIS A 170 -73.888 18.238 10.048 1.00 83.25 C -ATOM 1372 O HIS A 170 -73.279 15.855 7.915 1.00 83.25 O -ATOM 1373 CG HIS A 170 -75.055 18.563 10.949 1.00 83.25 C -ATOM 1374 CD2 HIS A 170 -75.176 19.646 11.779 1.00 83.25 C -ATOM 1375 ND1 HIS A 170 -76.218 17.833 11.071 1.00 83.25 N -ATOM 1376 CE1 HIS A 170 -77.016 18.462 11.948 1.00 83.25 C -ATOM 1377 NE2 HIS A 170 -76.432 19.581 12.394 1.00 83.25 N -ATOM 1378 N VAL A 171 -71.332 16.440 8.869 1.00 82.71 N -ATOM 1379 CA VAL A 171 -70.491 15.862 7.801 1.00 82.71 C -ATOM 1380 C VAL A 171 -70.606 14.335 7.791 1.00 82.71 C -ATOM 1381 CB VAL A 171 -69.025 16.333 7.905 1.00 82.71 C -ATOM 1382 O VAL A 171 -70.899 13.771 6.739 1.00 82.71 O -ATOM 1383 CG1 VAL A 171 -68.091 15.582 6.945 1.00 82.71 C -ATOM 1384 CG2 VAL A 171 -68.921 17.823 7.550 1.00 82.71 C -ATOM 1385 N LEU A 172 -70.484 13.677 8.949 1.00 82.50 N -ATOM 1386 CA LEU A 172 -70.672 12.227 9.112 1.00 82.50 C -ATOM 1387 C LEU A 172 -72.022 11.745 8.556 1.00 82.50 C -ATOM 1388 CB LEU A 172 -70.548 11.879 10.613 1.00 82.50 C -ATOM 1389 O LEU A 172 -72.073 10.835 7.729 1.00 82.50 O -ATOM 1390 CG LEU A 172 -69.222 11.197 10.976 1.00 82.50 C -ATOM 1391 CD1 LEU A 172 -69.051 11.189 12.494 1.00 82.50 C -ATOM 1392 CD2 LEU A 172 -69.218 9.748 10.496 1.00 82.50 C -ATOM 1393 N VAL A 173 -73.115 12.409 8.942 1.00 83.40 N -ATOM 1394 CA VAL A 173 -74.471 12.117 8.449 1.00 83.40 C -ATOM 1395 C VAL A 173 -74.586 12.318 6.932 1.00 83.40 C -ATOM 1396 CB VAL A 173 -75.502 12.974 9.214 1.00 83.40 C -ATOM 1397 O VAL A 173 -75.306 11.572 6.271 1.00 83.40 O -ATOM 1398 CG1 VAL A 173 -76.908 12.938 8.597 1.00 83.40 C -ATOM 1399 CG2 VAL A 173 -75.647 12.498 10.663 1.00 83.40 C -ATOM 1400 N ASN A 174 -73.886 13.294 6.350 1.00 84.08 N -ATOM 1401 CA ASN A 174 -73.910 13.526 4.904 1.00 84.08 C -ATOM 1402 C ASN A 174 -73.055 12.513 4.118 1.00 84.08 C -ATOM 1403 CB ASN A 174 -73.537 14.990 4.624 1.00 84.08 C -ATOM 1404 O ASN A 174 -73.473 12.104 3.035 1.00 84.08 O -ATOM 1405 CG ASN A 174 -74.637 15.971 5.010 1.00 84.08 C -ATOM 1406 ND2 ASN A 174 -74.287 17.225 5.177 1.00 84.08 N -ATOM 1407 OD1 ASN A 174 -75.818 15.650 5.124 1.00 84.08 O -ATOM 1408 N LEU A 175 -71.932 12.037 4.668 1.00 83.83 N -ATOM 1409 CA LEU A 175 -71.161 10.919 4.101 1.00 83.83 C -ATOM 1410 C LEU A 175 -71.986 9.621 4.140 1.00 83.83 C -ATOM 1411 CB LEU A 175 -69.820 10.767 4.852 1.00 83.83 C -ATOM 1412 O LEU A 175 -72.170 8.970 3.113 1.00 83.83 O -ATOM 1413 CG LEU A 175 -68.852 11.958 4.698 1.00 83.83 C -ATOM 1414 CD1 LEU A 175 -67.719 11.849 5.718 1.00 83.83 C -ATOM 1415 CD2 LEU A 175 -68.234 12.039 3.302 1.00 83.83 C -ATOM 1416 N GLY A 176 -72.609 9.307 5.281 1.00 81.84 N -ATOM 1417 CA GLY A 176 -73.514 8.157 5.412 1.00 81.84 C -ATOM 1418 C GLY A 176 -74.768 8.228 4.524 1.00 81.84 C -ATOM 1419 O GLY A 176 -75.347 7.194 4.196 1.00 81.84 O -ATOM 1420 N LYS A 177 -75.194 9.422 4.086 1.00 82.99 N -ATOM 1421 CA LYS A 177 -76.253 9.585 3.069 1.00 82.99 C -ATOM 1422 C LYS A 177 -75.755 9.346 1.643 1.00 82.99 C -ATOM 1423 CB LYS A 177 -76.881 10.979 3.166 1.00 82.99 C -ATOM 1424 O LYS A 177 -76.508 8.784 0.855 1.00 82.99 O -ATOM 1425 CG LYS A 177 -77.868 11.095 4.333 1.00 82.99 C -ATOM 1426 CD LYS A 177 -78.210 12.572 4.546 1.00 82.99 C -ATOM 1427 CE LYS A 177 -79.072 12.754 5.793 1.00 82.99 C -ATOM 1428 NZ LYS A 177 -79.176 14.193 6.133 1.00 82.99 N -ATOM 1429 N LYS A 178 -74.527 9.769 1.320 1.00 83.12 N -ATOM 1430 CA LYS A 178 -73.901 9.584 -0.002 1.00 83.12 C -ATOM 1431 C LYS A 178 -73.589 8.120 -0.326 1.00 83.12 C -ATOM 1432 CB LYS A 178 -72.604 10.397 -0.076 1.00 83.12 C -ATOM 1433 O LYS A 178 -73.650 7.744 -1.488 1.00 83.12 O -ATOM 1434 CG LYS A 178 -72.768 11.856 -0.510 1.00 83.12 C -ATOM 1435 CD LYS A 178 -71.353 12.431 -0.677 1.00 83.12 C -ATOM 1436 CE LYS A 178 -71.344 13.780 -1.395 1.00 83.12 C -ATOM 1437 NZ LYS A 178 -69.989 14.050 -1.942 1.00 83.12 N -ATOM 1438 N ILE A 179 -73.288 7.295 0.678 1.00 82.64 N -ATOM 1439 CA ILE A 179 -73.194 5.838 0.509 1.00 82.64 C -ATOM 1440 C ILE A 179 -74.603 5.289 0.230 1.00 82.64 C -ATOM 1441 CB ILE A 179 -72.486 5.218 1.738 1.00 82.64 C -ATOM 1442 O ILE A 179 -75.442 5.248 1.129 1.00 82.64 O -ATOM 1443 CG1 ILE A 179 -70.974 5.526 1.633 1.00 82.64 C -ATOM 1444 CG2 ILE A 179 -72.733 3.707 1.825 1.00 82.64 C -ATOM 1445 CD1 ILE A 179 -70.147 5.194 2.879 1.00 82.64 C -ATOM 1446 N THR A 180 -74.901 4.924 -1.017 1.00 78.35 N -ATOM 1447 CA THR A 180 -76.245 4.521 -1.485 1.00 78.35 C -ATOM 1448 C THR A 180 -76.468 3.008 -1.507 1.00 78.35 C -ATOM 1449 CB THR A 180 -76.514 5.082 -2.890 1.00 78.35 C -ATOM 1450 O THR A 180 -77.610 2.561 -1.515 1.00 78.35 O -ATOM 1451 CG2 THR A 180 -76.805 6.581 -2.856 1.00 78.35 C -ATOM 1452 OG1 THR A 180 -75.388 4.891 -3.715 1.00 78.35 O -ATOM 1453 N ASP A 181 -75.392 2.231 -1.470 1.00 83.02 N -ATOM 1454 CA ASP A 181 -75.312 0.780 -1.661 1.00 83.02 C -ATOM 1455 C ASP A 181 -75.169 -0.024 -0.352 1.00 83.02 C -ATOM 1456 CB ASP A 181 -74.148 0.503 -2.627 1.00 83.02 C -ATOM 1457 O ASP A 181 -75.149 -1.256 -0.376 1.00 83.02 O -ATOM 1458 CG ASP A 181 -72.782 0.939 -2.078 1.00 83.02 C -ATOM 1459 OD1 ASP A 181 -72.732 1.968 -1.364 1.00 83.02 O -ATOM 1460 OD2 ASP A 181 -71.801 0.236 -2.396 1.00 83.02 O -ATOM 1461 N TYR A 182 -75.125 0.653 0.801 1.00 70.90 N -ATOM 1462 CA TYR A 182 -75.217 0.021 2.121 1.00 70.90 C -ATOM 1463 C TYR A 182 -76.654 -0.467 2.376 1.00 70.90 C -ATOM 1464 CB TYR A 182 -74.704 0.983 3.202 1.00 70.90 C -ATOM 1465 O TYR A 182 -77.504 0.263 2.894 1.00 70.90 O -ATOM 1466 CG TYR A 182 -74.486 0.389 4.587 1.00 70.90 C -ATOM 1467 CD1 TYR A 182 -75.566 0.100 5.447 1.00 70.90 C -ATOM 1468 CD2 TYR A 182 -73.170 0.158 5.033 1.00 70.90 C -ATOM 1469 CE1 TYR A 182 -75.329 -0.418 6.736 1.00 70.90 C -ATOM 1470 CE2 TYR A 182 -72.927 -0.374 6.313 1.00 70.90 C -ATOM 1471 OH TYR A 182 -73.787 -1.161 8.411 1.00 70.90 O -ATOM 1472 CZ TYR A 182 -74.009 -0.661 7.169 1.00 70.90 C -ATOM 1473 N GLY A 183 -76.905 -1.720 2.006 1.00 61.02 N -ATOM 1474 CA GLY A 183 -78.120 -2.483 2.276 1.00 61.02 C -ATOM 1475 C GLY A 183 -77.778 -3.973 2.305 1.00 61.02 C -ATOM 1476 O GLY A 183 -76.965 -4.430 1.505 1.00 61.02 O -ATOM 1477 N GLY A 184 -78.332 -4.713 3.267 1.00 47.98 N -ATOM 1478 CA GLY A 184 -77.951 -6.103 3.523 1.00 47.98 C -ATOM 1479 C GLY A 184 -79.079 -7.085 3.241 1.00 47.98 C -ATOM 1480 O GLY A 184 -80.040 -7.141 4.012 1.00 47.98 O -ATOM 1481 N ASP A 185 -78.916 -7.896 2.199 1.00 36.21 N -ATOM 1482 CA ASP A 185 -79.758 -9.066 1.975 1.00 36.21 C -ATOM 1483 C ASP A 185 -79.463 -10.154 3.013 1.00 36.21 C -ATOM 1484 CB ASP A 185 -79.595 -9.602 0.545 1.00 36.21 C -ATOM 1485 O ASP A 185 -78.315 -10.455 3.353 1.00 36.21 O -ATOM 1486 CG ASP A 185 -80.221 -8.649 -0.474 1.00 36.21 C -ATOM 1487 OD1 ASP A 185 -81.412 -8.316 -0.279 1.00 36.21 O -ATOM 1488 OD2 ASP A 185 -79.489 -8.228 -1.397 1.00 36.21 O -ATOM 1489 N LYS A 186 -80.533 -10.768 3.513 1.00 36.68 N -ATOM 1490 CA LYS A 186 -80.494 -12.037 4.238 1.00 36.68 C -ATOM 1491 C LYS A 186 -81.323 -13.044 3.448 1.00 36.68 C -ATOM 1492 CB LYS A 186 -81.041 -11.874 5.665 1.00 36.68 C -ATOM 1493 O LYS A 186 -82.386 -12.684 2.963 1.00 36.68 O -ATOM 1494 CG LYS A 186 -80.099 -11.084 6.581 1.00 36.68 C -ATOM 1495 CD LYS A 186 -80.672 -11.047 8.000 1.00 36.68 C -ATOM 1496 CE LYS A 186 -79.669 -10.381 8.941 1.00 36.68 C -ATOM 1497 NZ LYS A 186 -80.161 -10.411 10.337 1.00 36.68 N -ATOM 1498 N GLU A 187 -80.861 -14.294 3.432 1.00 31.78 N -ATOM 1499 CA GLU A 187 -81.563 -15.475 2.889 1.00 31.78 C -ATOM 1500 C GLU A 187 -81.526 -15.670 1.355 1.00 31.78 C -ATOM 1501 CB GLU A 187 -82.964 -15.664 3.521 1.00 31.78 C -ATOM 1502 O GLU A 187 -82.552 -15.729 0.688 1.00 31.78 O -ATOM 1503 CG GLU A 187 -82.905 -15.699 5.061 1.00 31.78 C -ATOM 1504 CD GLU A 187 -84.265 -15.877 5.755 1.00 31.78 C -ATOM 1505 OE1 GLU A 187 -84.302 -15.597 6.978 1.00 31.78 O -ATOM 1506 OE2 GLU A 187 -85.238 -16.319 5.104 1.00 31.78 O -ATOM 1507 N ILE A 188 -80.323 -15.922 0.823 1.00 34.49 N -ATOM 1508 CA ILE A 188 -80.076 -16.711 -0.405 1.00 34.49 C -ATOM 1509 C ILE A 188 -78.956 -17.699 -0.010 1.00 34.49 C -ATOM 1510 CB ILE A 188 -79.670 -15.786 -1.586 1.00 34.49 C -ATOM 1511 O ILE A 188 -77.873 -17.248 0.346 1.00 34.49 O -ATOM 1512 CG1 ILE A 188 -80.693 -14.647 -1.829 1.00 34.49 C -ATOM 1513 CG2 ILE A 188 -79.496 -16.633 -2.858 1.00 34.49 C -ATOM 1514 CD1 ILE A 188 -80.295 -13.648 -2.925 1.00 34.49 C -ATOM 1515 N GLN A 189 -79.189 -18.979 0.309 1.00 34.65 N -ATOM 1516 CA GLN A 189 -79.702 -20.132 -0.462 1.00 34.65 C -ATOM 1517 C GLN A 189 -78.773 -20.620 -1.588 1.00 34.65 C -ATOM 1518 CB GLN A 189 -81.187 -20.095 -0.870 1.00 34.65 C -ATOM 1519 O GLN A 189 -78.247 -19.842 -2.371 1.00 34.65 O -ATOM 1520 CG GLN A 189 -82.130 -20.207 0.343 1.00 34.65 C -ATOM 1521 CD GLN A 189 -83.524 -20.750 0.013 1.00 34.65 C -ATOM 1522 NE2 GLN A 189 -84.368 -20.936 1.003 1.00 34.65 N -ATOM 1523 OE1 GLN A 189 -83.892 -21.053 -1.107 1.00 34.65 O -ATOM 1524 N ASN A 190 -78.562 -21.940 -1.627 1.00 31.33 N -ATOM 1525 CA ASN A 190 -77.609 -22.607 -2.515 1.00 31.33 C -ATOM 1526 C ASN A 190 -78.134 -22.670 -3.958 1.00 31.33 C -ATOM 1527 CB ASN A 190 -77.385 -24.068 -2.049 1.00 31.33 C -ATOM 1528 O ASN A 190 -79.253 -23.141 -4.155 1.00 31.33 O -ATOM 1529 CG ASN A 190 -77.065 -24.307 -0.585 1.00 31.33 C -ATOM 1530 ND2 ASN A 190 -77.151 -25.543 -0.152 1.00 31.33 N -ATOM 1531 OD1 ASN A 190 -76.772 -23.429 0.206 1.00 31.33 O -ATOM 1532 N MET A 191 -77.287 -22.375 -4.945 1.00 30.40 N -ATOM 1533 CA MET A 191 -76.718 -23.364 -5.882 1.00 30.40 C -ATOM 1534 C MET A 191 -75.751 -22.677 -6.863 1.00 30.40 C -ATOM 1535 CB MET A 191 -77.788 -24.170 -6.654 1.00 30.40 C -ATOM 1536 O MET A 191 -75.783 -21.459 -7.015 1.00 30.40 O -ATOM 1537 CG MET A 191 -78.073 -25.500 -5.929 1.00 30.40 C -ATOM 1538 SD MET A 191 -79.043 -26.737 -6.836 1.00 30.40 S -ATOM 1539 CE MET A 191 -77.798 -27.254 -8.052 1.00 30.40 C -ATOM 1540 N ASP A 192 -74.871 -23.469 -7.476 1.00 29.04 N -ATOM 1541 CA ASP A 192 -73.923 -23.029 -8.504 1.00 29.04 C -ATOM 1542 C ASP A 192 -74.593 -22.721 -9.861 1.00 29.04 C -ATOM 1543 CB ASP A 192 -72.856 -24.129 -8.686 1.00 29.04 C -ATOM 1544 O ASP A 192 -75.772 -23.002 -10.078 1.00 29.04 O -ATOM 1545 CG ASP A 192 -72.103 -24.437 -7.392 1.00 29.04 C -ATOM 1546 OD1 ASP A 192 -71.174 -23.668 -7.062 1.00 29.04 O -ATOM 1547 OD2 ASP A 192 -72.486 -25.430 -6.726 1.00 29.04 O -ATOM 1548 N ASP A 193 -73.754 -22.251 -10.789 1.00 32.28 N -ATOM 1549 CA ASP A 193 -73.917 -22.256 -12.247 1.00 32.28 C -ATOM 1550 C ASP A 193 -74.871 -21.244 -12.928 1.00 32.28 C -ATOM 1551 CB ASP A 193 -74.089 -23.700 -12.773 1.00 32.28 C -ATOM 1552 O ASP A 193 -76.068 -21.463 -13.094 1.00 32.28 O -ATOM 1553 CG ASP A 193 -72.782 -24.500 -12.890 1.00 32.28 C -ATOM 1554 OD1 ASP A 193 -71.687 -23.900 -12.794 1.00 32.28 O -ATOM 1555 OD2 ASP A 193 -72.887 -25.714 -13.177 1.00 32.28 O -ATOM 1556 N ASN A 194 -74.198 -20.276 -13.571 1.00 29.68 N -ATOM 1557 CA ASN A 194 -74.416 -19.796 -14.945 1.00 29.68 C -ATOM 1558 C ASN A 194 -75.477 -18.719 -15.270 1.00 29.68 C -ATOM 1559 CB ASN A 194 -74.506 -20.999 -15.914 1.00 29.68 C -ATOM 1560 O ASN A 194 -76.634 -18.792 -14.872 1.00 29.68 O -ATOM 1561 CG ASN A 194 -73.177 -21.703 -16.091 1.00 29.68 C -ATOM 1562 ND2 ASN A 194 -73.108 -22.993 -15.870 1.00 29.68 N -ATOM 1563 OD1 ASN A 194 -72.180 -21.090 -16.426 1.00 29.68 O -ATOM 1564 N ILE A 195 -75.043 -17.850 -16.204 1.00 29.37 N -ATOM 1565 CA ILE A 195 -75.808 -17.051 -17.186 1.00 29.37 C -ATOM 1566 C ILE A 195 -76.574 -15.814 -16.662 1.00 29.37 C -ATOM 1567 CB ILE A 195 -76.687 -18.017 -18.043 1.00 29.37 C -ATOM 1568 O ILE A 195 -77.238 -15.886 -15.635 1.00 29.37 O -ATOM 1569 CG1 ILE A 195 -75.802 -18.873 -18.982 1.00 29.37 C -ATOM 1570 CG2 ILE A 195 -77.837 -17.384 -18.854 1.00 29.37 C -ATOM 1571 CD1 ILE A 195 -76.453 -20.209 -19.369 1.00 29.37 C -ATOM 1572 N ASP A 196 -76.640 -14.667 -17.359 1.00 32.91 N -ATOM 1573 CA ASP A 196 -75.760 -13.971 -18.338 1.00 32.91 C -ATOM 1574 C ASP A 196 -76.393 -12.563 -18.611 1.00 32.91 C -ATOM 1575 CB ASP A 196 -75.608 -14.741 -19.678 1.00 32.91 C -ATOM 1576 O ASP A 196 -77.378 -12.196 -17.972 1.00 32.91 O -ATOM 1577 CG ASP A 196 -74.337 -14.405 -20.479 1.00 32.91 C -ATOM 1578 OD1 ASP A 196 -73.716 -13.351 -20.205 1.00 32.91 O -ATOM 1579 OD2 ASP A 196 -73.967 -15.245 -21.326 1.00 32.91 O -ATOM 1580 N GLU A 197 -75.874 -11.806 -19.584 1.00 32.18 N -ATOM 1581 CA GLU A 197 -76.544 -10.754 -20.379 1.00 32.18 C -ATOM 1582 C GLU A 197 -77.135 -9.514 -19.660 1.00 32.18 C -ATOM 1583 CB GLU A 197 -77.609 -11.375 -21.311 1.00 32.18 C -ATOM 1584 O GLU A 197 -78.307 -9.472 -19.289 1.00 32.18 O -ATOM 1585 CG GLU A 197 -77.053 -12.332 -22.377 1.00 32.18 C -ATOM 1586 CD GLU A 197 -78.122 -12.739 -23.409 1.00 32.18 C -ATOM 1587 OE1 GLU A 197 -77.788 -12.761 -24.616 1.00 32.18 O -ATOM 1588 OE2 GLU A 197 -79.286 -12.986 -23.014 1.00 32.18 O -ATOM 1589 N THR A 198 -76.380 -8.400 -19.633 1.00 36.40 N -ATOM 1590 CA THR A 198 -76.890 -7.018 -19.900 1.00 36.40 C -ATOM 1591 C THR A 198 -75.726 -6.002 -20.017 1.00 36.40 C -ATOM 1592 CB THR A 198 -77.957 -6.491 -18.896 1.00 36.40 C -ATOM 1593 O THR A 198 -75.354 -5.348 -19.051 1.00 36.40 O -ATOM 1594 CG2 THR A 198 -79.329 -6.396 -19.572 1.00 36.40 C -ATOM 1595 OG1 THR A 198 -78.130 -7.287 -17.749 1.00 36.40 O -ATOM 1596 N TYR A 199 -74.941 -6.010 -21.102 1.00 32.67 N -ATOM 1597 CA TYR A 199 -75.122 -5.270 -22.378 1.00 32.67 C -ATOM 1598 C TYR A 199 -75.060 -3.719 -22.331 1.00 32.67 C -ATOM 1599 CB TYR A 199 -76.332 -5.745 -23.205 1.00 32.67 C -ATOM 1600 O TYR A 199 -75.883 -3.076 -21.687 1.00 32.67 O -ATOM 1601 CG TYR A 199 -76.069 -6.970 -24.060 1.00 32.67 C -ATOM 1602 CD1 TYR A 199 -75.271 -6.833 -25.215 1.00 32.67 C -ATOM 1603 CD2 TYR A 199 -76.636 -8.220 -23.742 1.00 32.67 C -ATOM 1604 CE1 TYR A 199 -75.019 -7.944 -26.041 1.00 32.67 C -ATOM 1605 CE2 TYR A 199 -76.403 -9.327 -24.583 1.00 32.67 C -ATOM 1606 OH TYR A 199 -75.354 -10.266 -26.525 1.00 32.67 O -ATOM 1607 CZ TYR A 199 -75.586 -9.197 -25.724 1.00 32.67 C -ATOM 1608 N GLY A 200 -74.157 -3.138 -23.148 1.00 32.27 N -ATOM 1609 CA GLY A 200 -74.029 -1.695 -23.474 1.00 32.27 C -ATOM 1610 C GLY A 200 -72.697 -1.062 -23.013 1.00 32.27 C -ATOM 1611 O GLY A 200 -72.631 -0.636 -21.869 1.00 32.27 O -ATOM 1612 N VAL A 201 -71.557 -1.041 -23.730 1.00 31.80 N -ATOM 1613 CA VAL A 201 -71.183 -0.806 -25.159 1.00 31.80 C -ATOM 1614 C VAL A 201 -70.992 0.676 -25.550 1.00 31.80 C -ATOM 1615 CB VAL A 201 -71.992 -1.580 -26.229 1.00 31.80 C -ATOM 1616 O VAL A 201 -71.961 1.370 -25.846 1.00 31.80 O -ATOM 1617 CG1 VAL A 201 -71.463 -1.329 -27.650 1.00 31.80 C -ATOM 1618 CG2 VAL A 201 -71.915 -3.097 -26.009 1.00 31.80 C -ATOM 1619 N ASN A 202 -69.723 1.120 -25.593 1.00 31.35 N -ATOM 1620 CA ASN A 202 -69.042 1.820 -26.712 1.00 31.35 C -ATOM 1621 C ASN A 202 -67.550 2.059 -26.326 1.00 31.35 C -ATOM 1622 CB ASN A 202 -69.760 3.132 -27.096 1.00 31.35 C -ATOM 1623 O ASN A 202 -67.309 2.563 -25.233 1.00 31.35 O -ATOM 1624 CG ASN A 202 -70.745 2.957 -28.250 1.00 31.35 C -ATOM 1625 ND2 ASN A 202 -71.575 3.940 -28.504 1.00 31.35 N -ATOM 1626 OD1 ASN A 202 -70.769 1.975 -28.972 1.00 31.35 O -ATOM 1627 N VAL A 203 -66.526 1.537 -27.032 1.00 32.07 N -ATOM 1628 CA VAL A 203 -66.032 1.846 -28.413 1.00 32.07 C -ATOM 1629 C VAL A 203 -65.191 3.142 -28.387 1.00 32.07 C -ATOM 1630 CB VAL A 203 -67.157 1.809 -29.475 1.00 32.07 C -ATOM 1631 O VAL A 203 -65.752 4.196 -28.111 1.00 32.07 O -ATOM 1632 CG1 VAL A 203 -66.803 2.342 -30.865 1.00 32.07 C -ATOM 1633 CG2 VAL A 203 -67.640 0.362 -29.675 1.00 32.07 C -ATOM 1634 N GLN A 204 -63.843 3.052 -28.354 1.00 34.83 N -ATOM 1635 CA GLN A 204 -62.878 3.055 -29.499 1.00 34.83 C -ATOM 1636 C GLN A 204 -62.772 4.447 -30.182 1.00 34.83 C -ATOM 1637 CB GLN A 204 -63.102 1.890 -30.477 1.00 34.83 C -ATOM 1638 O GLN A 204 -63.633 5.291 -29.959 1.00 34.83 O -ATOM 1639 CG GLN A 204 -62.786 0.494 -29.921 1.00 34.83 C -ATOM 1640 CD GLN A 204 -63.222 -0.596 -30.900 1.00 34.83 C -ATOM 1641 NE2 GLN A 204 -62.332 -1.455 -31.349 1.00 34.83 N -ATOM 1642 OE1 GLN A 204 -64.384 -0.700 -31.260 1.00 34.83 O -ATOM 1643 N PHE A 205 -61.744 4.829 -30.951 1.00 33.31 N -ATOM 1644 CA PHE A 205 -60.652 4.137 -31.675 1.00 33.31 C -ATOM 1645 C PHE A 205 -59.313 4.869 -31.379 1.00 33.31 C -ATOM 1646 CB PHE A 205 -61.034 4.190 -33.163 1.00 33.31 C -ATOM 1647 O PHE A 205 -59.303 5.715 -30.486 1.00 33.31 O -ATOM 1648 CG PHE A 205 -62.336 3.496 -33.523 1.00 33.31 C -ATOM 1649 CD1 PHE A 205 -62.313 2.176 -34.008 1.00 33.31 C -ATOM 1650 CD2 PHE A 205 -63.573 4.146 -33.332 1.00 33.31 C -ATOM 1651 CE1 PHE A 205 -63.518 1.491 -34.247 1.00 33.31 C -ATOM 1652 CE2 PHE A 205 -64.777 3.460 -33.565 1.00 33.31 C -ATOM 1653 CZ PHE A 205 -64.749 2.128 -34.013 1.00 33.31 C -ATOM 1654 N GLU A 206 -58.130 4.627 -31.947 1.00 32.54 N -ATOM 1655 CA GLU A 206 -57.522 3.839 -33.054 1.00 32.54 C -ATOM 1656 C GLU A 206 -56.155 3.310 -32.482 1.00 32.54 C -ATOM 1657 CB GLU A 206 -57.287 4.838 -34.222 1.00 32.54 C -ATOM 1658 O GLU A 206 -55.827 3.676 -31.350 1.00 32.54 O -ATOM 1659 CG GLU A 206 -58.280 4.814 -35.407 1.00 32.54 C -ATOM 1660 CD GLU A 206 -59.383 5.898 -35.393 1.00 32.54 C -ATOM 1661 OE1 GLU A 206 -60.467 5.633 -35.963 1.00 32.54 O -ATOM 1662 OE2 GLU A 206 -59.168 6.997 -34.830 1.00 32.54 O -ATOM 1663 N SER A 207 -55.241 2.519 -33.071 1.00 34.81 N -ATOM 1664 CA SER A 207 -55.014 1.723 -34.313 1.00 34.81 C -ATOM 1665 C SER A 207 -53.614 1.067 -34.129 1.00 34.81 C -ATOM 1666 CB SER A 207 -54.858 2.632 -35.547 1.00 34.81 C -ATOM 1667 O SER A 207 -52.778 1.743 -33.522 1.00 34.81 O -ATOM 1668 OG SER A 207 -54.020 3.745 -35.251 1.00 34.81 O -ATOM 1669 N ASP A 208 -53.150 -0.099 -34.599 1.00 33.83 N -ATOM 1670 CA ASP A 208 -53.589 -1.343 -35.294 1.00 33.83 C -ATOM 1671 C ASP A 208 -52.400 -2.357 -35.066 1.00 33.83 C -ATOM 1672 CB ASP A 208 -53.792 -1.043 -36.796 1.00 33.83 C -ATOM 1673 O ASP A 208 -51.340 -1.902 -34.628 1.00 33.83 O -ATOM 1674 CG ASP A 208 -55.091 -0.280 -37.103 1.00 33.83 C -ATOM 1675 OD1 ASP A 208 -56.070 -0.444 -36.336 1.00 33.83 O -ATOM 1676 OD2 ASP A 208 -55.077 0.561 -38.032 1.00 33.83 O -ATOM 1677 N GLU A 209 -52.370 -3.689 -35.262 1.00 34.49 N -ATOM 1678 CA GLU A 209 -53.259 -4.769 -35.755 1.00 34.49 C -ATOM 1679 C GLU A 209 -52.743 -6.156 -35.195 1.00 34.49 C -ATOM 1680 CB GLU A 209 -53.253 -4.762 -37.312 1.00 34.49 C -ATOM 1681 O GLU A 209 -51.720 -6.190 -34.517 1.00 34.49 O -ATOM 1682 CG GLU A 209 -54.651 -4.539 -37.935 1.00 34.49 C -ATOM 1683 CD GLU A 209 -54.648 -4.159 -39.439 1.00 34.49 C -ATOM 1684 OE1 GLU A 209 -55.763 -3.980 -39.989 1.00 34.49 O -ATOM 1685 OE2 GLU A 209 -53.557 -4.011 -40.040 1.00 34.49 O -ATOM 1686 N GLU A 210 -53.489 -7.252 -35.432 1.00 35.25 N -ATOM 1687 CA GLU A 210 -53.222 -8.736 -35.508 1.00 35.25 C -ATOM 1688 C GLU A 210 -51.879 -9.381 -35.013 1.00 35.25 C -ATOM 1689 CB GLU A 210 -53.482 -9.113 -36.987 1.00 35.25 C -ATOM 1690 O GLU A 210 -50.808 -8.829 -35.233 1.00 35.25 O -ATOM 1691 CG GLU A 210 -54.939 -8.777 -37.396 1.00 35.25 C -ATOM 1692 CD GLU A 210 -55.320 -9.074 -38.857 1.00 35.25 C -ATOM 1693 OE1 GLU A 210 -56.525 -8.903 -39.166 1.00 35.25 O -ATOM 1694 OE2 GLU A 210 -54.449 -9.481 -39.659 1.00 35.25 O -ATOM 1695 N GLU A 211 -51.737 -10.569 -34.375 1.00 31.75 N -ATOM 1696 CA GLU A 211 -52.467 -11.856 -34.114 1.00 31.75 C -ATOM 1697 C GLU A 211 -51.704 -13.106 -34.669 1.00 31.75 C -ATOM 1698 CB GLU A 211 -53.963 -11.935 -34.513 1.00 31.75 C -ATOM 1699 O GLU A 211 -51.250 -13.093 -35.810 1.00 31.75 O -ATOM 1700 CG GLU A 211 -54.931 -11.485 -33.399 1.00 31.75 C -ATOM 1701 CD GLU A 211 -56.411 -11.882 -33.620 1.00 31.75 C -ATOM 1702 OE1 GLU A 211 -57.240 -11.466 -32.775 1.00 31.75 O -ATOM 1703 OE2 GLU A 211 -56.719 -12.640 -34.567 1.00 31.75 O -ATOM 1704 N GLY A 212 -51.586 -14.207 -33.891 1.00 31.00 N -ATOM 1705 CA GLY A 212 -51.073 -15.518 -34.372 1.00 31.00 C -ATOM 1706 C GLY A 212 -50.557 -16.530 -33.312 1.00 31.00 C -ATOM 1707 O GLY A 212 -49.599 -16.230 -32.611 1.00 31.00 O -ATOM 1708 N ASP A 213 -51.196 -17.713 -33.248 1.00 31.31 N -ATOM 1709 CA ASP A 213 -50.800 -19.068 -32.756 1.00 31.31 C -ATOM 1710 C ASP A 213 -49.769 -19.221 -31.597 1.00 31.31 C -ATOM 1711 CB ASP A 213 -50.393 -19.901 -33.989 1.00 31.31 C -ATOM 1712 O ASP A 213 -48.617 -18.819 -31.692 1.00 31.31 O -ATOM 1713 CG ASP A 213 -51.508 -20.055 -35.045 1.00 31.31 C -ATOM 1714 OD1 ASP A 213 -52.625 -19.523 -34.836 1.00 31.31 O -ATOM 1715 OD2 ASP A 213 -51.238 -20.707 -36.082 1.00 31.31 O -ATOM 1716 N GLU A 214 -50.108 -19.749 -30.409 1.00 29.77 N -ATOM 1717 CA GLU A 214 -50.505 -21.129 -30.002 1.00 29.77 C -ATOM 1718 C GLU A 214 -49.361 -22.086 -29.539 1.00 29.77 C -ATOM 1719 CB GLU A 214 -51.552 -21.878 -30.876 1.00 29.77 C -ATOM 1720 O GLU A 214 -48.701 -22.757 -30.325 1.00 29.77 O -ATOM 1721 CG GLU A 214 -53.029 -21.543 -30.561 1.00 29.77 C -ATOM 1722 CD GLU A 214 -54.055 -22.645 -30.940 1.00 29.77 C -ATOM 1723 OE1 GLU A 214 -55.218 -22.529 -30.480 1.00 29.77 O -ATOM 1724 OE2 GLU A 214 -53.702 -23.640 -31.618 1.00 29.77 O -ATOM 1725 N ASP A 215 -49.311 -22.269 -28.207 1.00 30.01 N -ATOM 1726 CA ASP A 215 -49.098 -23.535 -27.465 1.00 30.01 C -ATOM 1727 C ASP A 215 -47.676 -24.140 -27.223 1.00 30.01 C -ATOM 1728 CB ASP A 215 -50.150 -24.580 -27.938 1.00 30.01 C -ATOM 1729 O ASP A 215 -46.702 -23.911 -27.931 1.00 30.01 O -ATOM 1730 CG ASP A 215 -50.732 -25.468 -26.825 1.00 30.01 C -ATOM 1731 OD1 ASP A 215 -50.534 -25.131 -25.632 1.00 30.01 O -ATOM 1732 OD2 ASP A 215 -51.330 -26.524 -27.139 1.00 30.01 O -ATOM 1733 N VAL A 216 -47.617 -25.009 -26.194 1.00 30.92 N -ATOM 1734 CA VAL A 216 -46.532 -25.946 -25.781 1.00 30.92 C -ATOM 1735 C VAL A 216 -45.356 -25.433 -24.907 1.00 30.92 C -ATOM 1736 CB VAL A 216 -46.027 -26.831 -26.947 1.00 30.92 C -ATOM 1737 O VAL A 216 -44.470 -24.696 -25.319 1.00 30.92 O -ATOM 1738 CG1 VAL A 216 -45.166 -27.998 -26.429 1.00 30.92 C -ATOM 1739 CG2 VAL A 216 -47.179 -27.475 -27.736 1.00 30.92 C -ATOM 1740 N TYR A 217 -45.263 -26.004 -23.693 1.00 31.07 N -ATOM 1741 CA TYR A 217 -44.094 -25.968 -22.790 1.00 31.07 C -ATOM 1742 C TYR A 217 -42.825 -26.600 -23.409 1.00 31.07 C -ATOM 1743 CB TYR A 217 -44.415 -26.790 -21.519 1.00 31.07 C -ATOM 1744 O TYR A 217 -42.845 -27.777 -23.778 1.00 31.07 O -ATOM 1745 CG TYR A 217 -45.019 -26.075 -20.324 1.00 31.07 C -ATOM 1746 CD1 TYR A 217 -44.208 -25.805 -19.202 1.00 31.07 C -ATOM 1747 CD2 TYR A 217 -46.394 -25.774 -20.280 1.00 31.07 C -ATOM 1748 CE1 TYR A 217 -44.765 -25.245 -18.037 1.00 31.07 C -ATOM 1749 CE2 TYR A 217 -46.958 -25.221 -19.112 1.00 31.07 C -ATOM 1750 OH TYR A 217 -46.691 -24.435 -16.859 1.00 31.07 O -ATOM 1751 CZ TYR A 217 -46.146 -24.958 -17.989 1.00 31.07 C -ATOM 1752 N GLY A 218 -41.685 -25.901 -23.350 1.00 31.42 N -ATOM 1753 CA GLY A 218 -40.357 -26.435 -23.689 1.00 31.42 C -ATOM 1754 C GLY A 218 -39.207 -25.644 -23.049 1.00 31.42 C -ATOM 1755 O GLY A 218 -39.383 -24.499 -22.644 1.00 31.42 O -ATOM 1756 N GLU A 219 -38.033 -26.266 -22.917 1.00 28.72 N -ATOM 1757 CA GLU A 219 -36.795 -25.603 -22.471 1.00 28.72 C -ATOM 1758 C GLU A 219 -36.070 -24.902 -23.647 1.00 28.72 C -ATOM 1759 CB GLU A 219 -35.840 -26.647 -21.843 1.00 28.72 C -ATOM 1760 O GLU A 219 -36.303 -25.255 -24.800 1.00 28.72 O -ATOM 1761 CG GLU A 219 -36.359 -27.378 -20.593 1.00 28.72 C -ATOM 1762 CD GLU A 219 -35.344 -28.425 -20.091 1.00 28.72 C -ATOM 1763 OE1 GLU A 219 -34.922 -28.326 -18.916 1.00 28.72 O -ATOM 1764 OE2 GLU A 219 -34.994 -29.332 -20.882 1.00 28.72 O -ATOM 1765 N VAL A 220 -35.071 -24.060 -23.317 1.00 27.00 N -ATOM 1766 CA VAL A 220 -33.911 -23.618 -24.145 1.00 27.00 C -ATOM 1767 C VAL A 220 -33.937 -22.192 -24.757 1.00 27.00 C -ATOM 1768 CB VAL A 220 -33.422 -24.695 -25.162 1.00 27.00 C -ATOM 1769 O VAL A 220 -34.431 -21.977 -25.855 1.00 27.00 O -ATOM 1770 CG1 VAL A 220 -32.135 -24.301 -25.902 1.00 27.00 C -ATOM 1771 CG2 VAL A 220 -33.072 -26.024 -24.466 1.00 27.00 C -ATOM 1772 N ARG A 221 -33.127 -21.324 -24.113 1.00 26.16 N -ATOM 1773 CA ARG A 221 -32.306 -20.192 -24.631 1.00 26.16 C -ATOM 1774 C ARG A 221 -32.882 -18.790 -24.866 1.00 26.16 C -ATOM 1775 CB ARG A 221 -31.422 -20.629 -25.813 1.00 26.16 C -ATOM 1776 O ARG A 221 -34.077 -18.556 -24.951 1.00 26.16 O -ATOM 1777 CG ARG A 221 -30.151 -21.290 -25.286 1.00 26.16 C -ATOM 1778 CD ARG A 221 -29.342 -21.844 -26.451 1.00 26.16 C -ATOM 1779 NE ARG A 221 -28.076 -22.411 -25.961 1.00 26.16 N -ATOM 1780 NH1 ARG A 221 -27.884 -24.110 -27.487 1.00 26.16 N -ATOM 1781 NH2 ARG A 221 -26.297 -23.815 -25.940 1.00 26.16 N -ATOM 1782 CZ ARG A 221 -27.430 -23.442 -26.463 1.00 26.16 C -ATOM 1783 N GLU A 222 -31.910 -17.875 -24.875 1.00 27.82 N -ATOM 1784 CA GLU A 222 -31.974 -16.425 -25.031 1.00 27.82 C -ATOM 1785 C GLU A 222 -31.834 -16.030 -26.510 1.00 27.82 C -ATOM 1786 CB GLU A 222 -30.755 -15.796 -24.304 1.00 27.82 C -ATOM 1787 O GLU A 222 -31.020 -16.624 -27.217 1.00 27.82 O -ATOM 1788 CG GLU A 222 -30.454 -16.259 -22.862 1.00 27.82 C -ATOM 1789 CD GLU A 222 -28.941 -16.415 -22.604 1.00 27.82 C -ATOM 1790 OE1 GLU A 222 -28.412 -15.706 -21.719 1.00 27.82 O -ATOM 1791 OE2 GLU A 222 -28.329 -17.306 -23.247 1.00 27.82 O -ATOM 1792 N GLU A 223 -32.501 -14.953 -26.920 1.00 30.43 N -ATOM 1793 CA GLU A 223 -31.910 -13.888 -27.744 1.00 30.43 C -ATOM 1794 C GLU A 223 -32.713 -12.585 -27.534 1.00 30.43 C -ATOM 1795 CB GLU A 223 -31.688 -14.334 -29.215 1.00 30.43 C -ATOM 1796 O GLU A 223 -33.699 -12.592 -26.792 1.00 30.43 O -ATOM 1797 CG GLU A 223 -30.165 -14.411 -29.473 1.00 30.43 C -ATOM 1798 CD GLU A 223 -29.690 -15.329 -30.611 1.00 30.43 C -ATOM 1799 OE1 GLU A 223 -28.491 -15.709 -30.577 1.00 30.43 O -ATOM 1800 OE2 GLU A 223 -30.391 -15.547 -31.616 1.00 30.43 O -ATOM 1801 N ALA A 224 -32.222 -11.446 -28.033 1.00 32.00 N -ATOM 1802 CA ALA A 224 -32.668 -10.112 -27.614 1.00 32.00 C -ATOM 1803 C ALA A 224 -33.081 -9.222 -28.796 1.00 32.00 C -ATOM 1804 CB ALA A 224 -31.545 -9.456 -26.796 1.00 32.00 C -ATOM 1805 O ALA A 224 -32.565 -9.378 -29.899 1.00 32.00 O -ATOM 1806 N SER A 225 -33.967 -8.259 -28.531 1.00 29.77 N -ATOM 1807 CA SER A 225 -34.323 -7.176 -29.452 1.00 29.77 C -ATOM 1808 C SER A 225 -33.435 -5.950 -29.210 1.00 29.77 C -ATOM 1809 CB SER A 225 -35.802 -6.808 -29.264 1.00 29.77 C -ATOM 1810 O SER A 225 -33.513 -5.341 -28.137 1.00 29.77 O -ATOM 1811 OG SER A 225 -36.032 -6.424 -27.917 1.00 29.77 O -ATOM 1812 N ASP A 226 -32.625 -5.582 -30.200 1.00 30.68 N -ATOM 1813 CA ASP A 226 -31.909 -4.302 -30.226 1.00 30.68 C -ATOM 1814 C ASP A 226 -32.880 -3.133 -30.475 1.00 30.68 C -ATOM 1815 CB ASP A 226 -30.832 -4.313 -31.329 1.00 30.68 C -ATOM 1816 O ASP A 226 -33.822 -3.268 -31.251 1.00 30.68 O -ATOM 1817 CG ASP A 226 -29.634 -5.225 -31.036 1.00 30.68 C -ATOM 1818 OD1 ASP A 226 -29.129 -5.178 -29.892 1.00 30.68 O -ATOM 1819 OD2 ASP A 226 -29.192 -5.933 -31.972 1.00 30.68 O -ATOM 1820 N ASP A 227 -32.614 -1.983 -29.849 1.00 30.42 N -ATOM 1821 CA ASP A 227 -33.059 -0.659 -30.314 1.00 30.42 C -ATOM 1822 C ASP A 227 -32.205 0.426 -29.620 1.00 30.42 C -ATOM 1823 CB ASP A 227 -34.570 -0.427 -30.056 1.00 30.42 C -ATOM 1824 O ASP A 227 -32.218 0.550 -28.390 1.00 30.42 O -ATOM 1825 CG ASP A 227 -35.442 -0.252 -31.316 1.00 30.42 C -ATOM 1826 OD1 ASP A 227 -34.901 -0.099 -32.435 1.00 30.42 O -ATOM 1827 OD2 ASP A 227 -36.680 -0.193 -31.121 1.00 30.42 O -ATOM 1828 N ASP A 228 -31.432 1.160 -30.426 1.00 26.62 N -ATOM 1829 CA ASP A 228 -30.681 2.399 -30.156 1.00 26.62 C -ATOM 1830 C ASP A 228 -30.334 2.759 -28.690 1.00 26.62 C -ATOM 1831 CB ASP A 228 -31.424 3.571 -30.835 1.00 26.62 C -ATOM 1832 O ASP A 228 -31.056 3.514 -28.042 1.00 26.62 O -ATOM 1833 CG ASP A 228 -31.431 3.519 -32.369 1.00 26.62 C -ATOM 1834 OD1 ASP A 228 -30.622 2.750 -32.940 1.00 26.62 O -ATOM 1835 OD2 ASP A 228 -32.200 4.309 -32.962 1.00 26.62 O -ATOM 1836 N MET A 229 -29.151 2.334 -28.214 1.00 27.98 N -ATOM 1837 CA MET A 229 -28.229 3.150 -27.390 1.00 27.98 C -ATOM 1838 C MET A 229 -26.795 2.596 -27.482 1.00 27.98 C -ATOM 1839 CB MET A 229 -28.588 3.197 -25.890 1.00 27.98 C -ATOM 1840 O MET A 229 -26.586 1.385 -27.422 1.00 27.98 O -ATOM 1841 CG MET A 229 -29.754 4.104 -25.468 1.00 27.98 C -ATOM 1842 SD MET A 229 -29.849 5.804 -26.125 1.00 27.98 S -ATOM 1843 CE MET A 229 -28.309 6.596 -25.583 1.00 27.98 C -ATOM 1844 N GLU A 230 -25.788 3.471 -27.542 1.00 25.20 N -ATOM 1845 CA GLU A 230 -24.382 3.060 -27.428 1.00 25.20 C -ATOM 1846 C GLU A 230 -24.001 2.720 -25.972 1.00 25.20 C -ATOM 1847 CB GLU A 230 -23.435 4.140 -27.986 1.00 25.20 C -ATOM 1848 O GLU A 230 -24.350 3.443 -25.037 1.00 25.20 O -ATOM 1849 CG GLU A 230 -23.632 4.420 -29.486 1.00 25.20 C -ATOM 1850 CD GLU A 230 -22.498 5.280 -30.074 1.00 25.20 C -ATOM 1851 OE1 GLU A 230 -22.032 4.945 -31.190 1.00 25.20 O -ATOM 1852 OE2 GLU A 230 -22.066 6.237 -29.396 1.00 25.20 O -ATOM 1853 N GLY A 231 -23.225 1.644 -25.782 1.00 26.68 N -ATOM 1854 CA GLY A 231 -22.520 1.362 -24.523 1.00 26.68 C -ATOM 1855 C GLY A 231 -22.763 -0.025 -23.927 1.00 26.68 C -ATOM 1856 O GLY A 231 -23.522 -0.156 -22.968 1.00 26.68 O -ATOM 1857 N ASP A 232 -22.037 -1.038 -24.419 1.00 29.63 N -ATOM 1858 CA ASP A 232 -21.953 -2.348 -23.759 1.00 29.63 C -ATOM 1859 C ASP A 232 -20.507 -2.897 -23.751 1.00 29.63 C -ATOM 1860 CB ASP A 232 -22.977 -3.323 -24.376 1.00 29.63 C -ATOM 1861 O ASP A 232 -19.861 -3.054 -24.794 1.00 29.63 O -ATOM 1862 CG ASP A 232 -23.425 -4.424 -23.404 1.00 29.63 C -ATOM 1863 OD1 ASP A 232 -23.002 -4.391 -22.222 1.00 29.63 O -ATOM 1864 OD2 ASP A 232 -24.162 -5.328 -23.852 1.00 29.63 O -ATOM 1865 N GLU A 233 -19.958 -3.165 -22.559 1.00 27.53 N -ATOM 1866 CA GLU A 233 -18.596 -3.695 -22.391 1.00 27.53 C -ATOM 1867 C GLU A 233 -18.559 -5.191 -22.744 1.00 27.53 C -ATOM 1868 CB GLU A 233 -18.024 -3.467 -20.971 1.00 27.53 C -ATOM 1869 O GLU A 233 -18.800 -6.067 -21.909 1.00 27.53 O -ATOM 1870 CG GLU A 233 -17.230 -2.164 -20.763 1.00 27.53 C -ATOM 1871 CD GLU A 233 -16.030 -2.409 -19.823 1.00 27.53 C -ATOM 1872 OE1 GLU A 233 -14.869 -2.391 -20.309 1.00 27.53 O -ATOM 1873 OE2 GLU A 233 -16.219 -2.734 -18.630 1.00 27.53 O -ATOM 1874 N ALA A 234 -18.205 -5.496 -23.995 1.00 30.06 N -ATOM 1875 CA ALA A 234 -18.185 -6.855 -24.531 1.00 30.06 C -ATOM 1876 C ALA A 234 -17.220 -7.818 -23.796 1.00 30.06 C -ATOM 1877 CB ALA A 234 -17.901 -6.778 -26.036 1.00 30.06 C -ATOM 1878 O ALA A 234 -16.068 -8.034 -24.187 1.00 30.06 O -ATOM 1879 N VAL A 235 -17.744 -8.501 -22.778 1.00 27.86 N -ATOM 1880 CA VAL A 235 -17.183 -9.733 -22.208 1.00 27.86 C -ATOM 1881 C VAL A 235 -17.022 -10.792 -23.307 1.00 27.86 C -ATOM 1882 CB VAL A 235 -18.134 -10.289 -21.119 1.00 27.86 C -ATOM 1883 O VAL A 235 -17.999 -11.134 -23.963 1.00 27.86 O -ATOM 1884 CG1 VAL A 235 -17.640 -11.621 -20.528 1.00 27.86 C -ATOM 1885 CG2 VAL A 235 -18.313 -9.313 -19.949 1.00 27.86 C -ATOM 1886 N VAL A 236 -15.840 -11.409 -23.449 1.00 30.51 N -ATOM 1887 CA VAL A 236 -15.683 -12.811 -23.907 1.00 30.51 C -ATOM 1888 C VAL A 236 -14.256 -13.322 -23.655 1.00 30.51 C -ATOM 1889 CB VAL A 236 -16.137 -13.023 -25.382 1.00 30.51 C -ATOM 1890 O VAL A 236 -13.296 -12.557 -23.662 1.00 30.51 O -ATOM 1891 CG1 VAL A 236 -15.157 -13.751 -26.317 1.00 30.51 C -ATOM 1892 CG2 VAL A 236 -17.425 -13.864 -25.413 1.00 30.51 C -ATOM 1893 N ARG A 237 -14.115 -14.637 -23.434 1.00 26.20 N -ATOM 1894 CA ARG A 237 -12.824 -15.336 -23.311 1.00 26.20 C -ATOM 1895 C ARG A 237 -12.370 -15.880 -24.677 1.00 26.20 C -ATOM 1896 CB ARG A 237 -12.952 -16.515 -22.322 1.00 26.20 C -ATOM 1897 O ARG A 237 -13.044 -16.751 -25.212 1.00 26.20 O -ATOM 1898 CG ARG A 237 -13.425 -16.179 -20.895 1.00 26.20 C -ATOM 1899 CD ARG A 237 -13.663 -17.495 -20.132 1.00 26.20 C -ATOM 1900 NE ARG A 237 -14.230 -17.293 -18.781 1.00 26.20 N -ATOM 1901 NH1 ARG A 237 -14.996 -19.441 -18.436 1.00 26.20 N -ATOM 1902 NH2 ARG A 237 -15.296 -17.902 -16.862 1.00 26.20 N -ATOM 1903 CZ ARG A 237 -14.833 -18.209 -18.037 1.00 26.20 C -ATOM 1904 N CYS A 238 -11.223 -15.424 -25.175 1.00 28.61 N -ATOM 1905 CA CYS A 238 -10.339 -16.057 -26.175 1.00 28.61 C -ATOM 1906 C CYS A 238 -8.914 -15.552 -25.839 1.00 28.61 C -ATOM 1907 CB CYS A 238 -10.746 -15.637 -27.600 1.00 28.61 C -ATOM 1908 O CYS A 238 -8.790 -14.375 -25.518 1.00 28.61 O -ATOM 1909 SG CYS A 238 -12.210 -16.543 -28.182 1.00 28.61 S -ATOM 1910 N THR A 239 -7.801 -16.297 -25.812 1.00 26.13 N -ATOM 1911 CA THR A 239 -7.476 -17.677 -26.233 1.00 26.13 C -ATOM 1912 C THR A 239 -7.809 -18.008 -27.681 1.00 26.13 C -ATOM 1913 CB THR A 239 -7.862 -18.804 -25.253 1.00 26.13 C -ATOM 1914 O THR A 239 -8.610 -18.900 -27.945 1.00 26.13 O -ATOM 1915 CG2 THR A 239 -7.312 -18.577 -23.848 1.00 26.13 C -ATOM 1916 OG1 THR A 239 -9.253 -18.984 -25.156 1.00 26.13 O -ATOM 1917 N LEU A 240 -7.151 -17.299 -28.598 1.00 30.05 N -ATOM 1918 CA LEU A 240 -6.836 -17.776 -29.944 1.00 30.05 C -ATOM 1919 C LEU A 240 -5.519 -17.125 -30.388 1.00 30.05 C -ATOM 1920 CB LEU A 240 -7.995 -17.474 -30.919 1.00 30.05 C -ATOM 1921 O LEU A 240 -5.412 -15.901 -30.434 1.00 30.05 O -ATOM 1922 CG LEU A 240 -8.749 -18.745 -31.356 1.00 30.05 C -ATOM 1923 CD1 LEU A 240 -10.059 -18.368 -32.043 1.00 30.05 C -ATOM 1924 CD2 LEU A 240 -7.919 -19.590 -32.326 1.00 30.05 C -ATOM 1925 N SER A 241 -4.511 -17.945 -30.670 1.00 24.98 N -ATOM 1926 CA SER A 241 -3.264 -17.528 -31.307 1.00 24.98 C -ATOM 1927 C SER A 241 -3.490 -17.373 -32.814 1.00 24.98 C -ATOM 1928 CB SER A 241 -2.154 -18.548 -31.004 1.00 24.98 C -ATOM 1929 O SER A 241 -4.126 -18.218 -33.439 1.00 24.98 O -ATOM 1930 OG SER A 241 -2.650 -19.878 -31.009 1.00 24.98 O -ATOM 1931 N ALA A 242 -2.969 -16.299 -33.408 1.00 28.99 N -ATOM 1932 CA ALA A 242 -3.056 -16.052 -34.846 1.00 28.99 C -ATOM 1933 C ALA A 242 -1.743 -15.446 -35.354 1.00 28.99 C -ATOM 1934 CB ALA A 242 -4.264 -15.155 -35.137 1.00 28.99 C -ATOM 1935 O ALA A 242 -1.280 -14.424 -34.847 1.00 28.99 O -ATOM 1936 N ASN A 243 -1.138 -16.105 -36.340 1.00 27.51 N -ATOM 1937 CA ASN A 243 0.172 -15.765 -36.882 1.00 27.51 C -ATOM 1938 C ASN A 243 0.060 -14.975 -38.199 1.00 27.51 C -ATOM 1939 CB ASN A 243 0.979 -17.076 -37.075 1.00 27.51 C -ATOM 1940 O ASN A 243 -0.778 -15.290 -39.036 1.00 27.51 O -ATOM 1941 CG ASN A 243 2.128 -17.273 -36.098 1.00 27.51 C -ATOM 1942 ND2 ASN A 243 2.652 -18.473 -36.005 1.00 27.51 N -ATOM 1943 OD1 ASN A 243 2.589 -16.365 -35.431 1.00 27.51 O -ATOM 1944 N LEU A 244 1.036 -14.081 -38.396 1.00 28.84 N -ATOM 1945 CA LEU A 244 1.686 -13.744 -39.675 1.00 28.84 C -ATOM 1946 C LEU A 244 0.942 -12.976 -40.803 1.00 28.84 C -ATOM 1947 CB LEU A 244 2.375 -15.020 -40.215 1.00 28.84 C -ATOM 1948 O LEU A 244 -0.152 -13.310 -41.240 1.00 28.84 O -ATOM 1949 CG LEU A 244 3.609 -15.473 -39.409 1.00 28.84 C -ATOM 1950 CD1 LEU A 244 4.039 -16.868 -39.857 1.00 28.84 C -ATOM 1951 CD2 LEU A 244 4.805 -14.534 -39.589 1.00 28.84 C -ATOM 1952 N VAL A 245 1.723 -12.045 -41.379 1.00 30.63 N -ATOM 1953 CA VAL A 245 1.791 -11.649 -42.807 1.00 30.63 C -ATOM 1954 C VAL A 245 0.693 -10.724 -43.383 1.00 30.63 C -ATOM 1955 CB VAL A 245 2.193 -12.862 -43.683 1.00 30.63 C -ATOM 1956 O VAL A 245 -0.284 -11.145 -43.991 1.00 30.63 O -ATOM 1957 CG1 VAL A 245 2.205 -12.636 -45.200 1.00 30.63 C -ATOM 1958 CG2 VAL A 245 3.641 -13.270 -43.343 1.00 30.63 C -ATOM 1959 N ALA A 246 1.019 -9.427 -43.274 1.00 27.80 N -ATOM 1960 CA ALA A 246 1.258 -8.492 -44.389 1.00 27.80 C -ATOM 1961 C ALA A 246 0.111 -7.826 -45.186 1.00 27.80 C -ATOM 1962 CB ALA A 246 2.315 -9.083 -45.332 1.00 27.80 C -ATOM 1963 O ALA A 246 -0.981 -8.343 -45.385 1.00 27.80 O -ATOM 1964 N SER A 247 0.491 -6.665 -45.741 1.00 29.85 N -ATOM 1965 CA SER A 247 -0.178 -5.826 -46.751 1.00 29.85 C -ATOM 1966 C SER A 247 -1.536 -5.174 -46.422 1.00 29.85 C -ATOM 1967 CB SER A 247 -0.216 -6.533 -48.115 1.00 29.85 C -ATOM 1968 O SER A 247 -2.547 -5.840 -46.251 1.00 29.85 O -ATOM 1969 OG SER A 247 -1.025 -7.688 -48.113 1.00 29.85 O -ATOM 1970 N GLY A 248 -1.565 -3.838 -46.529 1.00 26.84 N -ATOM 1971 CA GLY A 248 -2.690 -3.136 -47.167 1.00 26.84 C -ATOM 1972 C GLY A 248 -3.715 -2.421 -46.275 1.00 26.84 C -ATOM 1973 O GLY A 248 -4.514 -3.041 -45.594 1.00 26.84 O -ATOM 1974 N GLU A 249 -3.725 -1.091 -46.390 1.00 30.25 N -ATOM 1975 CA GLU A 249 -4.927 -0.237 -46.475 1.00 30.25 C -ATOM 1976 C GLU A 249 -6.053 -0.351 -45.411 1.00 30.25 C -ATOM 1977 CB GLU A 249 -5.466 -0.261 -47.922 1.00 30.25 C -ATOM 1978 O GLU A 249 -6.997 -1.118 -45.524 1.00 30.25 O -ATOM 1979 CG GLU A 249 -4.353 0.134 -48.917 1.00 30.25 C -ATOM 1980 CD GLU A 249 -4.818 0.411 -50.353 1.00 30.25 C -ATOM 1981 OE1 GLU A 249 -3.990 0.992 -51.092 1.00 30.25 O -ATOM 1982 OE2 GLU A 249 -5.967 0.068 -50.700 1.00 30.25 O -ATOM 1983 N LEU A 250 -6.007 0.600 -44.465 1.00 25.69 N -ATOM 1984 CA LEU A 250 -7.107 1.521 -44.102 1.00 25.69 C -ATOM 1985 C LEU A 250 -8.526 0.995 -43.736 1.00 25.69 C -ATOM 1986 CB LEU A 250 -7.198 2.590 -45.220 1.00 25.69 C -ATOM 1987 O LEU A 250 -9.267 0.493 -44.568 1.00 25.69 O -ATOM 1988 CG LEU A 250 -6.184 3.737 -45.055 1.00 25.69 C -ATOM 1989 CD1 LEU A 250 -5.732 4.284 -46.406 1.00 25.69 C -ATOM 1990 CD2 LEU A 250 -6.790 4.888 -44.245 1.00 25.69 C -ATOM 1991 N MET A 251 -8.970 1.459 -42.552 1.00 23.84 N -ATOM 1992 CA MET A 251 -10.357 1.762 -42.117 1.00 23.84 C -ATOM 1993 C MET A 251 -11.135 0.727 -41.283 1.00 23.84 C -ATOM 1994 CB MET A 251 -11.255 2.310 -43.247 1.00 23.84 C -ATOM 1995 O MET A 251 -11.210 -0.458 -41.581 1.00 23.84 O -ATOM 1996 CG MET A 251 -10.745 3.625 -43.847 1.00 23.84 C -ATOM 1997 SD MET A 251 -11.381 5.118 -43.044 1.00 23.84 S -ATOM 1998 CE MET A 251 -13.023 5.196 -43.816 1.00 23.84 C -ATOM 1999 N SER A 252 -11.865 1.287 -40.308 1.00 25.88 N -ATOM 2000 CA SER A 252 -12.944 0.699 -39.497 1.00 25.88 C -ATOM 2001 C SER A 252 -12.602 -0.425 -38.506 1.00 25.88 C -ATOM 2002 CB SER A 252 -14.178 0.387 -40.354 1.00 25.88 C -ATOM 2003 O SER A 252 -11.631 -1.166 -38.623 1.00 25.88 O -ATOM 2004 OG SER A 252 -13.939 -0.643 -41.286 1.00 25.88 O -ATOM 2005 N SER A 253 -13.427 -0.486 -37.463 1.00 24.34 N -ATOM 2006 CA SER A 253 -13.358 -1.400 -36.328 1.00 24.34 C -ATOM 2007 C SER A 253 -13.468 -2.868 -36.750 1.00 24.34 C -ATOM 2008 CB SER A 253 -14.493 -1.036 -35.349 1.00 24.34 C -ATOM 2009 O SER A 253 -14.509 -3.313 -37.236 1.00 24.34 O -ATOM 2010 OG SER A 253 -15.645 -0.549 -36.027 1.00 24.34 O -ATOM 2011 N LYS A 254 -12.425 -3.664 -36.470 1.00 28.81 N -ATOM 2012 CA LYS A 254 -12.526 -5.126 -36.539 1.00 28.81 C -ATOM 2013 C LYS A 254 -13.462 -5.654 -35.447 1.00 28.81 C -ATOM 2014 CB LYS A 254 -11.149 -5.821 -36.512 1.00 28.81 C -ATOM 2015 O LYS A 254 -13.046 -5.944 -34.325 1.00 28.81 O -ATOM 2016 CG LYS A 254 -10.526 -5.939 -37.917 1.00 28.81 C -ATOM 2017 CD LYS A 254 -9.578 -7.148 -38.011 1.00 28.81 C -ATOM 2018 CE LYS A 254 -9.253 -7.483 -39.474 1.00 28.81 C -ATOM 2019 NZ LYS A 254 -9.201 -8.951 -39.693 1.00 28.81 N -ATOM 2020 N LYS A 255 -14.733 -5.830 -35.820 1.00 34.59 N -ATOM 2021 CA LYS A 255 -15.602 -6.875 -35.259 1.00 34.59 C -ATOM 2022 C LYS A 255 -14.873 -8.229 -35.372 1.00 34.59 C -ATOM 2023 CB LYS A 255 -16.948 -6.890 -36.013 1.00 34.59 C -ATOM 2024 O LYS A 255 -13.994 -8.382 -36.218 1.00 34.59 O -ATOM 2025 CG LYS A 255 -17.774 -5.603 -35.808 1.00 34.59 C -ATOM 2026 CD LYS A 255 -19.090 -5.647 -36.604 1.00 34.59 C -ATOM 2027 CE LYS A 255 -19.949 -4.402 -36.339 1.00 34.59 C -ATOM 2028 NZ LYS A 255 -21.223 -4.459 -37.090 1.00 34.59 N -ATOM 2029 N LYS A 256 -15.205 -9.193 -34.506 1.00 44.68 N -ATOM 2030 CA LYS A 256 -14.550 -10.518 -34.475 1.00 44.68 C -ATOM 2031 C LYS A 256 -14.594 -11.165 -35.869 1.00 44.68 C -ATOM 2032 CB LYS A 256 -15.258 -11.441 -33.463 1.00 44.68 C -ATOM 2033 O LYS A 256 -15.691 -11.372 -36.383 1.00 44.68 O -ATOM 2034 CG LYS A 256 -15.143 -10.989 -31.997 1.00 44.68 C -ATOM 2035 CD LYS A 256 -16.056 -11.842 -31.101 1.00 44.68 C -ATOM 2036 CE LYS A 256 -15.997 -11.367 -29.643 1.00 44.68 C -ATOM 2037 NZ LYS A 256 -17.119 -11.921 -28.842 1.00 44.68 N -ATOM 2038 N ASP A 257 -13.433 -11.486 -36.448 1.00 55.62 N -ATOM 2039 CA ASP A 257 -13.364 -12.283 -37.680 1.00 55.62 C -ATOM 2040 C ASP A 257 -14.034 -13.651 -37.436 1.00 55.62 C -ATOM 2041 CB ASP A 257 -11.906 -12.480 -38.148 1.00 55.62 C -ATOM 2042 O ASP A 257 -13.809 -14.284 -36.400 1.00 55.62 O -ATOM 2043 CG ASP A 257 -11.201 -11.214 -38.660 1.00 55.62 C -ATOM 2044 OD1 ASP A 257 -11.546 -10.671 -39.733 1.00 55.62 O -ATOM 2045 OD2 ASP A 257 -10.215 -10.768 -38.030 1.00 55.62 O -ATOM 2046 N LEU A 258 -14.874 -14.099 -38.372 1.00 69.22 N -ATOM 2047 CA LEU A 258 -15.617 -15.355 -38.255 1.00 69.22 C -ATOM 2048 C LEU A 258 -14.683 -16.558 -38.475 1.00 69.22 C -ATOM 2049 CB LEU A 258 -16.771 -15.302 -39.273 1.00 69.22 C -ATOM 2050 O LEU A 258 -13.937 -16.589 -39.451 1.00 69.22 O -ATOM 2051 CG LEU A 258 -17.797 -16.443 -39.197 1.00 69.22 C -ATOM 2052 CD1 LEU A 258 -18.584 -16.431 -37.885 1.00 69.22 C -ATOM 2053 CD2 LEU A 258 -18.791 -16.285 -40.351 1.00 69.22 C -ATOM 2054 N HIS A 259 -14.721 -17.564 -37.597 1.00 70.87 N -ATOM 2055 CA HIS A 259 -13.843 -18.733 -37.708 1.00 70.87 C -ATOM 2056 C HIS A 259 -14.532 -19.895 -38.462 1.00 70.87 C -ATOM 2057 CB HIS A 259 -13.370 -19.128 -36.303 1.00 70.87 C -ATOM 2058 O HIS A 259 -15.692 -20.192 -38.164 1.00 70.87 O -ATOM 2059 CG HIS A 259 -12.334 -20.218 -36.320 1.00 70.87 C -ATOM 2060 CD2 HIS A 259 -11.006 -20.087 -36.625 1.00 70.87 C -ATOM 2061 ND1 HIS A 259 -12.570 -21.545 -36.060 1.00 70.87 N -ATOM 2062 CE1 HIS A 259 -11.411 -22.207 -36.224 1.00 70.87 C -ATOM 2063 NE2 HIS A 259 -10.432 -21.361 -36.571 1.00 70.87 N -ATOM 2064 N PRO A 260 -13.852 -20.627 -39.378 1.00 71.11 N -ATOM 2065 CA PRO A 260 -14.480 -21.673 -40.199 1.00 71.11 C -ATOM 2066 C PRO A 260 -15.246 -22.756 -39.422 1.00 71.11 C -ATOM 2067 CB PRO A 260 -13.337 -22.318 -40.993 1.00 71.11 C -ATOM 2068 O PRO A 260 -16.230 -23.286 -39.931 1.00 71.11 O -ATOM 2069 CG PRO A 260 -12.296 -21.212 -41.116 1.00 71.11 C -ATOM 2070 CD PRO A 260 -12.485 -20.391 -39.840 1.00 71.11 C -ATOM 2071 N ARG A 261 -14.813 -23.088 -38.193 1.00 69.83 N -ATOM 2072 CA ARG A 261 -15.468 -24.098 -37.333 1.00 69.83 C -ATOM 2073 C ARG A 261 -16.746 -23.628 -36.633 1.00 69.83 C -ATOM 2074 CB ARG A 261 -14.491 -24.671 -36.290 1.00 69.83 C -ATOM 2075 O ARG A 261 -17.478 -24.482 -36.143 1.00 69.83 O -ATOM 2076 CG ARG A 261 -13.603 -25.778 -36.867 1.00 69.83 C -ATOM 2077 CD ARG A 261 -12.759 -26.423 -35.759 1.00 69.83 C -ATOM 2078 NE ARG A 261 -12.151 -27.677 -36.233 1.00 69.83 N -ATOM 2079 NH1 ARG A 261 -10.561 -27.986 -34.589 1.00 69.83 N -ATOM 2080 NH2 ARG A 261 -10.755 -29.450 -36.263 1.00 69.83 N -ATOM 2081 CZ ARG A 261 -11.160 -28.358 -35.688 1.00 69.83 C -ATOM 2082 N ASP A 262 -17.019 -22.326 -36.580 1.00 73.44 N -ATOM 2083 CA ASP A 262 -18.252 -21.811 -35.966 1.00 73.44 C -ATOM 2084 C ASP A 262 -19.454 -21.937 -36.925 1.00 73.44 C -ATOM 2085 CB ASP A 262 -18.039 -20.358 -35.505 1.00 73.44 C -ATOM 2086 O ASP A 262 -20.609 -21.877 -36.501 1.00 73.44 O -ATOM 2087 CG ASP A 262 -16.932 -20.190 -34.451 1.00 73.44 C -ATOM 2088 OD1 ASP A 262 -16.615 -21.173 -33.738 1.00 73.44 O -ATOM 2089 OD2 ASP A 262 -16.400 -19.061 -34.363 1.00 73.44 O -ATOM 2090 N ILE A 263 -19.176 -22.150 -38.217 1.00 78.00 N -ATOM 2091 CA ILE A 263 -20.146 -22.262 -39.307 1.00 78.00 C -ATOM 2092 C ILE A 263 -20.554 -23.734 -39.483 1.00 78.00 C -ATOM 2093 CB ILE A 263 -19.574 -21.649 -40.611 1.00 78.00 C -ATOM 2094 O ILE A 263 -19.974 -24.468 -40.283 1.00 78.00 O -ATOM 2095 CG1 ILE A 263 -18.980 -20.234 -40.397 1.00 78.00 C -ATOM 2096 CG2 ILE A 263 -20.676 -21.601 -41.689 1.00 78.00 C -ATOM 2097 CD1 ILE A 263 -18.182 -19.730 -41.605 1.00 78.00 C -ATOM 2098 N ASP A 264 -21.566 -24.174 -38.733 1.00 80.04 N -ATOM 2099 CA ASP A 264 -22.267 -25.435 -39.012 1.00 80.04 C -ATOM 2100 C ASP A 264 -23.432 -25.251 -40.008 1.00 80.04 C -ATOM 2101 CB ASP A 264 -22.655 -26.159 -37.706 1.00 80.04 C -ATOM 2102 O ASP A 264 -23.769 -24.136 -40.412 1.00 80.04 O -ATOM 2103 CG ASP A 264 -23.770 -25.506 -36.885 1.00 80.04 C -ATOM 2104 OD1 ASP A 264 -24.756 -25.004 -37.474 1.00 80.04 O -ATOM 2105 OD2 ASP A 264 -23.678 -25.523 -35.635 1.00 80.04 O -ATOM 2106 N ALA A 265 -24.074 -26.359 -40.395 1.00 76.44 N -ATOM 2107 CA ALA A 265 -25.173 -26.382 -41.367 1.00 76.44 C -ATOM 2108 C ALA A 265 -26.398 -25.520 -40.981 1.00 76.44 C -ATOM 2109 CB ALA A 265 -25.579 -27.848 -41.578 1.00 76.44 C -ATOM 2110 O ALA A 265 -27.218 -25.215 -41.841 1.00 76.44 O -ATOM 2111 N PHE A 266 -26.521 -25.110 -39.712 1.00 81.50 N -ATOM 2112 CA PHE A 266 -27.605 -24.276 -39.182 1.00 81.50 C -ATOM 2113 C PHE A 266 -27.096 -22.927 -38.642 1.00 81.50 C -ATOM 2114 CB PHE A 266 -28.372 -25.059 -38.106 1.00 81.50 C -ATOM 2115 O PHE A 266 -27.823 -22.225 -37.933 1.00 81.50 O -ATOM 2116 CG PHE A 266 -28.848 -26.431 -38.544 1.00 81.50 C -ATOM 2117 CD1 PHE A 266 -29.973 -26.555 -39.380 1.00 81.50 C -ATOM 2118 CD2 PHE A 266 -28.154 -27.584 -38.129 1.00 81.50 C -ATOM 2119 CE1 PHE A 266 -30.406 -27.826 -39.795 1.00 81.50 C -ATOM 2120 CE2 PHE A 266 -28.589 -28.856 -38.542 1.00 81.50 C -ATOM 2121 CZ PHE A 266 -29.716 -28.977 -39.375 1.00 81.50 C -ATOM 2122 N TRP A 267 -25.845 -22.546 -38.925 1.00 85.19 N -ATOM 2123 CA TRP A 267 -25.292 -21.251 -38.515 1.00 85.19 C -ATOM 2124 C TRP A 267 -26.052 -20.095 -39.168 1.00 85.19 C -ATOM 2125 CB TRP A 267 -23.798 -21.191 -38.851 1.00 85.19 C -ATOM 2126 O TRP A 267 -26.503 -19.183 -38.478 1.00 85.19 O -ATOM 2127 CG TRP A 267 -23.141 -19.900 -38.469 1.00 85.19 C -ATOM 2128 CD1 TRP A 267 -22.602 -19.632 -37.260 1.00 85.19 C -ATOM 2129 CD2 TRP A 267 -22.967 -18.681 -39.261 1.00 85.19 C -ATOM 2130 CE2 TRP A 267 -22.342 -17.697 -38.437 1.00 85.19 C -ATOM 2131 CE3 TRP A 267 -23.277 -18.301 -40.586 1.00 85.19 C -ATOM 2132 NE1 TRP A 267 -22.122 -18.339 -37.238 1.00 85.19 N -ATOM 2133 CH2 TRP A 267 -22.397 -16.050 -40.209 1.00 85.19 C -ATOM 2134 CZ2 TRP A 267 -22.064 -16.399 -38.890 1.00 85.19 C -ATOM 2135 CZ3 TRP A 267 -22.996 -17.002 -41.054 1.00 85.19 C -ATOM 2136 N LEU A 268 -26.280 -20.188 -40.482 1.00 83.66 N -ATOM 2137 CA LEU A 268 -26.986 -19.167 -41.256 1.00 83.66 C -ATOM 2138 C LEU A 268 -28.433 -18.982 -40.770 1.00 83.66 C -ATOM 2139 CB LEU A 268 -26.933 -19.568 -42.742 1.00 83.66 C -ATOM 2140 O LEU A 268 -28.875 -17.855 -40.569 1.00 83.66 O -ATOM 2141 CG LEU A 268 -27.022 -18.365 -43.694 1.00 83.66 C -ATOM 2142 CD1 LEU A 268 -25.699 -17.599 -43.728 1.00 83.66 C -ATOM 2143 CD2 LEU A 268 -27.282 -18.859 -45.110 1.00 83.66 C -ATOM 2144 N GLN A 269 -29.136 -20.089 -40.496 1.00 83.59 N -ATOM 2145 CA GLN A 269 -30.501 -20.066 -39.962 1.00 83.59 C -ATOM 2146 C GLN A 269 -30.559 -19.417 -38.569 1.00 83.59 C -ATOM 2147 CB GLN A 269 -31.069 -21.496 -39.945 1.00 83.59 C -ATOM 2148 O GLN A 269 -31.458 -18.624 -38.322 1.00 83.59 O -ATOM 2149 CG GLN A 269 -32.582 -21.522 -39.649 1.00 83.59 C -ATOM 2150 CD GLN A 269 -33.161 -22.936 -39.585 1.00 83.59 C -ATOM 2151 NE2 GLN A 269 -34.468 -23.082 -39.537 1.00 83.59 N -ATOM 2152 OE1 GLN A 269 -32.458 -23.935 -39.574 1.00 83.59 O -ATOM 2153 N ARG A 270 -29.585 -19.683 -37.683 1.00 83.55 N -ATOM 2154 CA ARG A 270 -29.516 -19.058 -36.345 1.00 83.55 C -ATOM 2155 C ARG A 270 -29.078 -17.597 -36.351 1.00 83.55 C -ATOM 2156 CB ARG A 270 -28.597 -19.858 -35.423 1.00 83.55 C -ATOM 2157 O ARG A 270 -29.346 -16.886 -35.394 1.00 83.55 O -ATOM 2158 CG ARG A 270 -29.306 -21.111 -34.896 1.00 83.55 C -ATOM 2159 CD ARG A 270 -28.347 -21.935 -34.037 1.00 83.55 C -ATOM 2160 NE ARG A 270 -27.260 -22.477 -34.869 1.00 83.55 N -ATOM 2161 NH1 ARG A 270 -25.737 -22.971 -33.217 1.00 83.55 N -ATOM 2162 NH2 ARG A 270 -25.247 -23.383 -35.331 1.00 83.55 N -ATOM 2163 CZ ARG A 270 -26.096 -22.941 -34.468 1.00 83.55 C -ATOM 2164 N GLN A 271 -28.377 -17.138 -37.386 1.00 83.26 N -ATOM 2165 CA GLN A 271 -28.147 -15.702 -37.558 1.00 83.26 C -ATOM 2166 C GLN A 271 -29.365 -14.999 -38.169 1.00 83.26 C -ATOM 2167 CB GLN A 271 -26.867 -15.433 -38.360 1.00 83.26 C -ATOM 2168 O GLN A 271 -29.586 -13.832 -37.874 1.00 83.26 O -ATOM 2169 CG GLN A 271 -25.569 -15.865 -37.657 1.00 83.26 C -ATOM 2170 CD GLN A 271 -25.460 -15.341 -36.227 1.00 83.26 C -ATOM 2171 NE2 GLN A 271 -25.676 -16.178 -35.236 1.00 83.26 N -ATOM 2172 OE1 GLN A 271 -25.216 -14.173 -35.965 1.00 83.26 O -ATOM 2173 N LEU A 272 -30.184 -15.701 -38.960 1.00 83.09 N -ATOM 2174 CA LEU A 272 -31.439 -15.168 -39.498 1.00 83.09 C -ATOM 2175 C LEU A 272 -32.598 -15.195 -38.491 1.00 83.09 C -ATOM 2176 CB LEU A 272 -31.773 -15.891 -40.812 1.00 83.09 C -ATOM 2177 O LEU A 272 -33.412 -14.277 -38.521 1.00 83.09 O -ATOM 2178 CG LEU A 272 -30.866 -15.434 -41.973 1.00 83.09 C -ATOM 2179 CD1 LEU A 272 -30.992 -16.405 -43.140 1.00 83.09 C -ATOM 2180 CD2 LEU A 272 -31.243 -14.040 -42.488 1.00 83.09 C -ATOM 2181 N SER A 273 -32.626 -16.135 -37.539 1.00 80.76 N -ATOM 2182 CA SER A 273 -33.642 -16.172 -36.468 1.00 80.76 C -ATOM 2183 C SER A 273 -33.564 -15.000 -35.488 1.00 80.76 C -ATOM 2184 CB SER A 273 -33.612 -17.507 -35.717 1.00 80.76 C -ATOM 2185 O SER A 273 -34.481 -14.807 -34.706 1.00 80.76 O -ATOM 2186 OG SER A 273 -32.371 -17.723 -35.065 1.00 80.76 O -ATOM 2187 N ARG A 274 -32.500 -14.191 -35.559 1.00 79.80 N -ATOM 2188 CA ARG A 274 -32.365 -12.899 -34.860 1.00 79.80 C -ATOM 2189 C ARG A 274 -33.133 -11.759 -35.534 1.00 79.80 C -ATOM 2190 CB ARG A 274 -30.878 -12.537 -34.786 1.00 79.80 C -ATOM 2191 O ARG A 274 -33.277 -10.693 -34.953 1.00 79.80 O -ATOM 2192 CG ARG A 274 -30.123 -13.517 -33.888 1.00 79.80 C -ATOM 2193 CD ARG A 274 -28.618 -13.351 -34.047 1.00 79.80 C -ATOM 2194 NE ARG A 274 -27.922 -14.185 -33.058 1.00 79.80 N -ATOM 2195 NH1 ARG A 274 -25.850 -13.236 -33.267 1.00 79.80 N -ATOM 2196 NH2 ARG A 274 -26.291 -14.556 -31.534 1.00 79.80 N -ATOM 2197 CZ ARG A 274 -26.700 -13.983 -32.622 1.00 79.80 C -ATOM 2198 N PHE A 275 -33.570 -11.971 -36.776 1.00 80.99 N -ATOM 2199 CA PHE A 275 -34.266 -10.988 -37.609 1.00 80.99 C -ATOM 2200 C PHE A 275 -35.643 -11.482 -38.093 1.00 80.99 C -ATOM 2201 CB PHE A 275 -33.367 -10.632 -38.807 1.00 80.99 C -ATOM 2202 O PHE A 275 -36.437 -10.679 -38.576 1.00 80.99 O -ATOM 2203 CG PHE A 275 -31.953 -10.184 -38.466 1.00 80.99 C -ATOM 2204 CD1 PHE A 275 -31.734 -8.968 -37.792 1.00 80.99 C -ATOM 2205 CD2 PHE A 275 -30.848 -10.981 -38.827 1.00 80.99 C -ATOM 2206 CE1 PHE A 275 -30.425 -8.548 -37.494 1.00 80.99 C -ATOM 2207 CE2 PHE A 275 -29.539 -10.566 -38.525 1.00 80.99 C -ATOM 2208 CZ PHE A 275 -29.326 -9.345 -37.861 1.00 80.99 C -ATOM 2209 N TYR A 276 -35.920 -12.789 -37.991 1.00 79.78 N -ATOM 2210 CA TYR A 276 -37.181 -13.422 -38.384 1.00 79.78 C -ATOM 2211 C TYR A 276 -37.536 -14.567 -37.418 1.00 79.78 C -ATOM 2212 CB TYR A 276 -37.072 -13.966 -39.824 1.00 79.78 C -ATOM 2213 O TYR A 276 -37.007 -15.675 -37.559 1.00 79.78 O -ATOM 2214 CG TYR A 276 -36.655 -12.978 -40.894 1.00 79.78 C -ATOM 2215 CD1 TYR A 276 -37.593 -12.070 -41.417 1.00 79.78 C -ATOM 2216 CD2 TYR A 276 -35.327 -12.974 -41.367 1.00 79.78 C -ATOM 2217 CE1 TYR A 276 -37.207 -11.147 -42.407 1.00 79.78 C -ATOM 2218 CE2 TYR A 276 -34.938 -12.060 -42.364 1.00 79.78 C -ATOM 2219 OH TYR A 276 -35.497 -10.249 -43.828 1.00 79.78 O -ATOM 2220 CZ TYR A 276 -35.876 -11.142 -42.879 1.00 79.78 C -ATOM 2221 N ASP A 277 -38.453 -14.314 -36.478 1.00 75.75 N -ATOM 2222 CA ASP A 277 -38.860 -15.277 -35.437 1.00 75.75 C -ATOM 2223 C ASP A 277 -39.429 -16.590 -36.003 1.00 75.75 C -ATOM 2224 CB ASP A 277 -39.918 -14.634 -34.528 1.00 75.75 C -ATOM 2225 O ASP A 277 -39.182 -17.669 -35.460 1.00 75.75 O -ATOM 2226 CG ASP A 277 -39.395 -13.390 -33.815 1.00 75.75 C -ATOM 2227 OD1 ASP A 277 -38.422 -13.536 -33.045 1.00 75.75 O -ATOM 2228 OD2 ASP A 277 -39.951 -12.306 -34.093 1.00 75.75 O -ATOM 2229 N ASP A 278 -40.155 -16.531 -37.129 1.00 80.49 N -ATOM 2230 CA ASP A 278 -40.610 -17.740 -37.820 1.00 80.49 C -ATOM 2231 C ASP A 278 -39.410 -18.514 -38.389 1.00 80.49 C -ATOM 2232 CB ASP A 278 -41.674 -17.435 -38.893 1.00 80.49 C -ATOM 2233 O ASP A 278 -38.793 -18.138 -39.392 1.00 80.49 O -ATOM 2234 CG ASP A 278 -42.092 -18.686 -39.692 1.00 80.49 C -ATOM 2235 OD1 ASP A 278 -41.743 -19.821 -39.289 1.00 80.49 O -ATOM 2236 OD2 ASP A 278 -42.663 -18.527 -40.792 1.00 80.49 O -ATOM 2237 N ALA A 279 -39.127 -19.662 -37.772 1.00 76.79 N -ATOM 2238 CA ALA A 279 -38.089 -20.599 -38.179 1.00 76.79 C -ATOM 2239 C ALA A 279 -38.208 -21.060 -39.649 1.00 76.79 C -ATOM 2240 CB ALA A 279 -38.140 -21.793 -37.219 1.00 76.79 C -ATOM 2241 O ALA A 279 -37.185 -21.393 -40.254 1.00 76.79 O -ATOM 2242 N ILE A 280 -39.415 -21.062 -40.234 1.00 80.86 N -ATOM 2243 CA ILE A 280 -39.684 -21.413 -41.639 1.00 80.86 C -ATOM 2244 C ILE A 280 -39.300 -20.256 -42.570 1.00 80.86 C -ATOM 2245 CB ILE A 280 -41.167 -21.821 -41.840 1.00 80.86 C -ATOM 2246 O ILE A 280 -38.676 -20.496 -43.609 1.00 80.86 O -ATOM 2247 CG1 ILE A 280 -41.571 -22.973 -40.888 1.00 80.86 C -ATOM 2248 CG2 ILE A 280 -41.417 -22.226 -43.310 1.00 80.86 C -ATOM 2249 CD1 ILE A 280 -43.058 -23.351 -40.942 1.00 80.86 C -ATOM 2250 N VAL A 281 -39.614 -19.005 -42.210 1.00 81.74 N -ATOM 2251 CA VAL A 281 -39.112 -17.815 -42.924 1.00 81.74 C -ATOM 2252 C VAL A 281 -37.594 -17.732 -42.801 1.00 81.74 C -ATOM 2253 CB VAL A 281 -39.794 -16.516 -42.447 1.00 81.74 C -ATOM 2254 O VAL A 281 -36.927 -17.605 -43.824 1.00 81.74 O -ATOM 2255 CG1 VAL A 281 -39.109 -15.249 -42.983 1.00 81.74 C -ATOM 2256 CG2 VAL A 281 -41.238 -16.467 -42.960 1.00 81.74 C -ATOM 2257 N SER A 282 -37.033 -17.909 -41.602 1.00 81.80 N -ATOM 2258 CA SER A 282 -35.583 -17.983 -41.381 1.00 81.80 C -ATOM 2259 C SER A 282 -34.911 -19.080 -42.213 1.00 81.80 C -ATOM 2260 CB SER A 282 -35.288 -18.204 -39.895 1.00 81.80 C -ATOM 2261 O SER A 282 -33.846 -18.844 -42.783 1.00 81.80 O -ATOM 2262 OG SER A 282 -35.182 -16.957 -39.258 1.00 81.80 O -ATOM 2263 N GLN A 283 -35.528 -20.261 -42.354 1.00 82.80 N -ATOM 2264 CA GLN A 283 -35.003 -21.323 -43.218 1.00 82.80 C -ATOM 2265 C GLN A 283 -35.083 -20.949 -44.705 1.00 82.80 C -ATOM 2266 CB GLN A 283 -35.712 -22.658 -42.944 1.00 82.80 C -ATOM 2267 O GLN A 283 -34.078 -21.046 -45.404 1.00 82.80 O -ATOM 2268 CG GLN A 283 -34.992 -23.787 -43.696 1.00 82.80 C -ATOM 2269 CD GLN A 283 -35.560 -25.178 -43.452 1.00 82.80 C -ATOM 2270 NE2 GLN A 283 -35.114 -26.145 -44.221 1.00 82.80 N -ATOM 2271 OE1 GLN A 283 -36.391 -25.440 -42.596 1.00 82.80 O -ATOM 2272 N LYS A 284 -36.234 -20.463 -45.193 1.00 86.30 N -ATOM 2273 CA LYS A 284 -36.362 -19.993 -46.584 1.00 86.30 C -ATOM 2274 C LYS A 284 -35.365 -18.887 -46.903 1.00 86.30 C -ATOM 2275 CB LYS A 284 -37.768 -19.458 -46.857 1.00 86.30 C -ATOM 2276 O LYS A 284 -34.749 -18.920 -47.960 1.00 86.30 O -ATOM 2277 CG LYS A 284 -38.753 -20.561 -47.241 1.00 86.30 C -ATOM 2278 CD LYS A 284 -40.084 -19.882 -47.566 1.00 86.30 C -ATOM 2279 CE LYS A 284 -41.107 -20.887 -48.082 1.00 86.30 C -ATOM 2280 NZ LYS A 284 -42.404 -20.204 -48.296 1.00 86.30 N -ATOM 2281 N LYS A 285 -35.182 -17.930 -45.991 1.00 85.00 N -ATOM 2282 CA LYS A 285 -34.204 -16.851 -46.137 1.00 85.00 C -ATOM 2283 C LYS A 285 -32.777 -17.390 -46.120 1.00 85.00 C -ATOM 2284 CB LYS A 285 -34.444 -15.760 -45.072 1.00 85.00 C -ATOM 2285 O LYS A 285 -31.968 -16.904 -46.898 1.00 85.00 O -ATOM 2286 CG LYS A 285 -35.732 -14.952 -45.325 1.00 85.00 C -ATOM 2287 CD LYS A 285 -35.581 -13.995 -46.515 1.00 85.00 C -ATOM 2288 CE LYS A 285 -36.938 -13.552 -47.056 1.00 85.00 C -ATOM 2289 NZ LYS A 285 -36.781 -13.088 -48.449 1.00 85.00 N -ATOM 2290 N ALA A 286 -32.472 -18.422 -45.333 1.00 85.67 N -ATOM 2291 CA ALA A 286 -31.172 -19.090 -45.379 1.00 85.67 C -ATOM 2292 C ALA A 286 -30.920 -19.761 -46.744 1.00 85.67 C -ATOM 2293 CB ALA A 286 -31.067 -20.086 -44.213 1.00 85.67 C -ATOM 2294 O ALA A 286 -29.847 -19.577 -47.316 1.00 85.67 O -ATOM 2295 N ASP A 287 -31.911 -20.466 -47.296 1.00 84.96 N -ATOM 2296 CA ASP A 287 -31.827 -21.099 -48.620 1.00 84.96 C -ATOM 2297 C ASP A 287 -31.729 -20.055 -49.757 1.00 84.96 C -ATOM 2298 CB ASP A 287 -33.034 -22.037 -48.830 1.00 84.96 C -ATOM 2299 O ASP A 287 -30.905 -20.194 -50.661 1.00 84.96 O -ATOM 2300 CG ASP A 287 -33.019 -23.316 -47.973 1.00 84.96 C -ATOM 2301 OD1 ASP A 287 -31.913 -23.827 -47.684 1.00 84.96 O -ATOM 2302 OD2 ASP A 287 -34.124 -23.831 -47.674 1.00 84.96 O -ATOM 2303 N GLU A 288 -32.510 -18.970 -49.691 1.00 86.51 N -ATOM 2304 CA GLU A 288 -32.458 -17.838 -50.632 1.00 86.51 C -ATOM 2305 C GLU A 288 -31.102 -17.102 -50.572 1.00 86.51 C -ATOM 2306 CB GLU A 288 -33.621 -16.861 -50.346 1.00 86.51 C -ATOM 2307 O GLU A 288 -30.524 -16.786 -51.612 1.00 86.51 O -ATOM 2308 CG GLU A 288 -35.015 -17.344 -50.798 1.00 86.51 C -ATOM 2309 CD GLU A 288 -36.201 -16.470 -50.314 1.00 86.51 C -ATOM 2310 OE1 GLU A 288 -37.351 -16.787 -50.697 1.00 86.51 O -ATOM 2311 OE2 GLU A 288 -36.008 -15.468 -49.576 1.00 86.51 O -ATOM 2312 N VAL A 289 -30.542 -16.882 -49.374 1.00 86.66 N -ATOM 2313 CA VAL A 289 -29.187 -16.327 -49.188 1.00 86.66 C -ATOM 2314 C VAL A 289 -28.122 -17.284 -49.733 1.00 86.66 C -ATOM 2315 CB VAL A 289 -28.930 -15.981 -47.703 1.00 86.66 C -ATOM 2316 O VAL A 289 -27.191 -16.832 -50.399 1.00 86.66 O -ATOM 2317 CG1 VAL A 289 -27.460 -15.676 -47.379 1.00 86.66 C -ATOM 2318 CG2 VAL A 289 -29.721 -14.737 -47.281 1.00 86.66 C -ATOM 2319 N LEU A 290 -28.249 -18.597 -49.511 1.00 85.93 N -ATOM 2320 CA LEU A 290 -27.327 -19.601 -50.057 1.00 85.93 C -ATOM 2321 C LEU A 290 -27.369 -19.678 -51.587 1.00 85.93 C -ATOM 2322 CB LEU A 290 -27.616 -20.981 -49.435 1.00 85.93 C -ATOM 2323 O LEU A 290 -26.322 -19.900 -52.193 1.00 85.93 O -ATOM 2324 CG LEU A 290 -26.960 -21.168 -48.058 1.00 85.93 C -ATOM 2325 CD1 LEU A 290 -27.587 -22.349 -47.319 1.00 85.93 C -ATOM 2326 CD2 LEU A 290 -25.453 -21.436 -48.175 1.00 85.93 C -ATOM 2327 N GLU A 291 -28.524 -19.464 -52.223 1.00 85.80 N -ATOM 2328 CA GLU A 291 -28.598 -19.269 -53.677 1.00 85.80 C -ATOM 2329 C GLU A 291 -27.889 -17.974 -54.099 1.00 85.80 C -ATOM 2330 CB GLU A 291 -30.051 -19.330 -54.185 1.00 85.80 C -ATOM 2331 O GLU A 291 -26.987 -18.048 -54.929 1.00 85.80 O -ATOM 2332 CG GLU A 291 -30.515 -20.767 -54.492 1.00 85.80 C -ATOM 2333 CD GLU A 291 -29.900 -21.345 -55.785 1.00 85.80 C -ATOM 2334 OE1 GLU A 291 -29.032 -22.265 -55.690 1.00 85.80 O -ATOM 2335 OE2 GLU A 291 -30.318 -20.902 -56.878 1.00 85.80 O -ATOM 2336 N ILE A 292 -28.172 -16.817 -53.483 1.00 85.07 N -ATOM 2337 CA ILE A 292 -27.528 -15.534 -53.844 1.00 85.07 C -ATOM 2338 C ILE A 292 -25.997 -15.603 -53.730 1.00 85.07 C -ATOM 2339 CB ILE A 292 -28.097 -14.374 -52.995 1.00 85.07 C -ATOM 2340 O ILE A 292 -25.287 -15.259 -54.679 1.00 85.07 O -ATOM 2341 CG1 ILE A 292 -29.566 -14.101 -53.382 1.00 85.07 C -ATOM 2342 CG2 ILE A 292 -27.265 -13.087 -53.170 1.00 85.07 C -ATOM 2343 CD1 ILE A 292 -30.291 -13.222 -52.360 1.00 85.07 C -ATOM 2344 N LEU A 293 -25.469 -16.105 -52.605 1.00 84.63 N -ATOM 2345 CA LEU A 293 -24.023 -16.253 -52.370 1.00 84.63 C -ATOM 2346 C LEU A 293 -23.341 -17.127 -53.442 1.00 84.63 C -ATOM 2347 CB LEU A 293 -23.794 -16.868 -50.971 1.00 84.63 C -ATOM 2348 O LEU A 293 -22.144 -16.973 -53.702 1.00 84.63 O -ATOM 2349 CG LEU A 293 -24.144 -15.962 -49.772 1.00 84.63 C -ATOM 2350 CD1 LEU A 293 -24.116 -16.792 -48.486 1.00 84.63 C -ATOM 2351 CD2 LEU A 293 -23.161 -14.808 -49.581 1.00 84.63 C -ATOM 2352 N LYS A 294 -24.101 -18.022 -54.077 1.00 82.27 N -ATOM 2353 CA LYS A 294 -23.675 -19.044 -55.042 1.00 82.27 C -ATOM 2354 C LYS A 294 -23.935 -18.649 -56.503 1.00 82.27 C -ATOM 2355 CB LYS A 294 -24.463 -20.280 -54.618 1.00 82.27 C -ATOM 2356 O LYS A 294 -23.252 -19.176 -57.379 1.00 82.27 O -ATOM 2357 CG LYS A 294 -24.297 -21.621 -55.343 1.00 82.27 C -ATOM 2358 CD LYS A 294 -25.455 -22.457 -54.779 1.00 82.27 C -ATOM 2359 CE LYS A 294 -25.650 -23.856 -55.338 1.00 82.27 C -ATOM 2360 NZ LYS A 294 -27.051 -24.245 -55.029 1.00 82.27 N -ATOM 2361 N THR A 295 -24.873 -17.736 -56.774 1.00 80.89 N -ATOM 2362 CA THR A 295 -25.221 -17.266 -58.130 1.00 80.89 C -ATOM 2363 C THR A 295 -24.666 -15.890 -58.487 1.00 80.89 C -ATOM 2364 CB THR A 295 -26.742 -17.246 -58.366 1.00 80.89 C -ATOM 2365 O THR A 295 -24.441 -15.645 -59.670 1.00 80.89 O -ATOM 2366 CG2 THR A 295 -27.342 -18.652 -58.338 1.00 80.89 C -ATOM 2367 OG1 THR A 295 -27.414 -16.470 -57.401 1.00 80.89 O -ATOM 2368 N ALA A 296 -24.451 -14.991 -57.520 1.00 73.78 N -ATOM 2369 CA ALA A 296 -24.002 -13.625 -57.800 1.00 73.78 C -ATOM 2370 C ALA A 296 -22.618 -13.590 -58.481 1.00 73.78 C -ATOM 2371 CB ALA A 296 -24.020 -12.819 -56.499 1.00 73.78 C -ATOM 2372 O ALA A 296 -21.660 -14.201 -58.004 1.00 73.78 O -ATOM 2373 N SER A 297 -22.490 -12.856 -59.584 1.00 74.08 N -ATOM 2374 CA SER A 297 -21.257 -12.782 -60.384 1.00 74.08 C -ATOM 2375 C SER A 297 -20.236 -11.760 -59.867 1.00 74.08 C -ATOM 2376 CB SER A 297 -21.622 -12.502 -61.844 1.00 74.08 C -ATOM 2377 O SER A 297 -19.039 -11.912 -60.100 1.00 74.08 O -ATOM 2378 OG SER A 297 -22.231 -11.237 -62.024 1.00 74.08 O -ATOM 2379 N ASP A 298 -20.709 -10.756 -59.131 1.00 76.84 N -ATOM 2380 CA ASP A 298 -19.956 -9.646 -58.536 1.00 76.84 C -ATOM 2381 C ASP A 298 -20.382 -9.509 -57.061 1.00 76.84 C -ATOM 2382 CB ASP A 298 -20.247 -8.382 -59.383 1.00 76.84 C -ATOM 2383 O ASP A 298 -21.541 -9.757 -56.717 1.00 76.84 O -ATOM 2384 CG ASP A 298 -19.556 -7.068 -58.972 1.00 76.84 C -ATOM 2385 OD1 ASP A 298 -18.942 -7.004 -57.885 1.00 76.84 O -ATOM 2386 OD2 ASP A 298 -19.719 -6.072 -59.712 1.00 76.84 O -ATOM 2387 N ASP A 299 -19.483 -9.083 -56.178 1.00 76.95 N -ATOM 2388 CA ASP A 299 -19.820 -8.742 -54.792 1.00 76.95 C -ATOM 2389 C ASP A 299 -20.828 -7.591 -54.710 1.00 76.95 C -ATOM 2390 CB ASP A 299 -18.547 -8.375 -54.020 1.00 76.95 C -ATOM 2391 O ASP A 299 -21.668 -7.582 -53.811 1.00 76.95 O -ATOM 2392 CG ASP A 299 -17.823 -9.582 -53.420 1.00 76.95 C -ATOM 2393 OD1 ASP A 299 -18.265 -10.740 -53.650 1.00 76.95 O -ATOM 2394 OD2 ASP A 299 -16.863 -9.298 -52.671 1.00 76.95 O -ATOM 2395 N ARG A 300 -20.825 -6.662 -55.677 1.00 79.64 N -ATOM 2396 CA ARG A 300 -21.894 -5.657 -55.808 1.00 79.64 C -ATOM 2397 C ARG A 300 -23.234 -6.258 -56.202 1.00 79.64 C -ATOM 2398 CB ARG A 300 -21.503 -4.596 -56.841 1.00 79.64 C -ATOM 2399 O ARG A 300 -24.267 -5.738 -55.789 1.00 79.64 O -ATOM 2400 CG ARG A 300 -20.773 -3.427 -56.187 1.00 79.64 C -ATOM 2401 CD ARG A 300 -20.436 -2.402 -57.269 1.00 79.64 C -ATOM 2402 NE ARG A 300 -20.117 -1.092 -56.678 1.00 79.64 N -ATOM 2403 NH1 ARG A 300 -19.723 0.000 -58.647 1.00 79.64 N -ATOM 2404 NH2 ARG A 300 -19.641 1.130 -56.715 1.00 79.64 N -ATOM 2405 CZ ARG A 300 -19.828 0.005 -57.347 1.00 79.64 C -ATOM 2406 N GLU A 301 -23.252 -7.314 -57.007 1.00 82.44 N -ATOM 2407 CA GLU A 301 -24.493 -8.025 -57.325 1.00 82.44 C -ATOM 2408 C GLU A 301 -24.990 -8.789 -56.092 1.00 82.44 C -ATOM 2409 CB GLU A 301 -24.276 -8.923 -58.552 1.00 82.44 C -ATOM 2410 O GLU A 301 -26.168 -8.695 -55.754 1.00 82.44 O -ATOM 2411 CG GLU A 301 -25.563 -9.650 -58.955 1.00 82.44 C -ATOM 2412 CD GLU A 301 -25.422 -10.389 -60.290 1.00 82.44 C -ATOM 2413 OE1 GLU A 301 -26.392 -10.338 -61.077 1.00 82.44 O -ATOM 2414 OE2 GLU A 301 -24.364 -11.029 -60.507 1.00 82.44 O -ATOM 2415 N CYS A 302 -24.079 -9.440 -55.363 1.00 82.17 N -ATOM 2416 CA CYS A 302 -24.373 -10.128 -54.110 1.00 82.17 C -ATOM 2417 C CYS A 302 -24.941 -9.167 -53.055 1.00 82.17 C -ATOM 2418 CB CYS A 302 -23.088 -10.813 -53.622 1.00 82.17 C -ATOM 2419 O CYS A 302 -25.988 -9.442 -52.481 1.00 82.17 O -ATOM 2420 SG CYS A 302 -23.490 -12.018 -52.327 1.00 82.17 S -ATOM 2421 N GLU A 303 -24.301 -8.017 -52.824 1.00 84.19 N -ATOM 2422 CA GLU A 303 -24.754 -7.017 -51.849 1.00 84.19 C -ATOM 2423 C GLU A 303 -26.132 -6.447 -52.217 1.00 84.19 C -ATOM 2424 CB GLU A 303 -23.677 -5.927 -51.719 1.00 84.19 C -ATOM 2425 O GLU A 303 -27.019 -6.413 -51.368 1.00 84.19 O -ATOM 2426 CG GLU A 303 -23.936 -4.918 -50.585 1.00 84.19 C -ATOM 2427 CD GLU A 303 -22.752 -3.955 -50.372 1.00 84.19 C -ATOM 2428 OE1 GLU A 303 -22.968 -2.816 -49.907 1.00 84.19 O -ATOM 2429 OE2 GLU A 303 -21.593 -4.355 -50.637 1.00 84.19 O -ATOM 2430 N ASN A 304 -26.363 -6.091 -53.488 1.00 84.64 N -ATOM 2431 CA ASN A 304 -27.677 -5.616 -53.937 1.00 84.64 C -ATOM 2432 C ASN A 304 -28.770 -6.690 -53.802 1.00 84.64 C -ATOM 2433 CB ASN A 304 -27.588 -5.118 -55.389 1.00 84.64 C -ATOM 2434 O ASN A 304 -29.876 -6.375 -53.366 1.00 84.64 O -ATOM 2435 CG ASN A 304 -26.977 -3.735 -55.510 1.00 84.64 C -ATOM 2436 ND2 ASN A 304 -25.920 -3.580 -56.264 1.00 84.64 N -ATOM 2437 OD1 ASN A 304 -27.444 -2.757 -54.958 1.00 84.64 O -ATOM 2438 N GLN A 305 -28.485 -7.950 -54.152 1.00 85.33 N -ATOM 2439 CA GLN A 305 -29.454 -9.042 -54.008 1.00 85.33 C -ATOM 2440 C GLN A 305 -29.746 -9.353 -52.532 1.00 85.33 C -ATOM 2441 CB GLN A 305 -28.980 -10.290 -54.772 1.00 85.33 C -ATOM 2442 O GLN A 305 -30.908 -9.530 -52.179 1.00 85.33 O -ATOM 2443 CG GLN A 305 -29.098 -10.134 -56.300 1.00 85.33 C -ATOM 2444 CD GLN A 305 -28.666 -11.381 -57.077 1.00 85.33 C -ATOM 2445 NE2 GLN A 305 -28.476 -11.280 -58.376 1.00 85.33 N -ATOM 2446 OE1 GLN A 305 -28.504 -12.472 -56.558 1.00 85.33 O -ATOM 2447 N LEU A 306 -28.738 -9.344 -51.651 1.00 86.28 N -ATOM 2448 CA LEU A 306 -28.931 -9.531 -50.208 1.00 86.28 C -ATOM 2449 C LEU A 306 -29.731 -8.379 -49.576 1.00 86.28 C -ATOM 2450 CB LEU A 306 -27.567 -9.711 -49.513 1.00 86.28 C -ATOM 2451 O LEU A 306 -30.639 -8.644 -48.793 1.00 86.28 O -ATOM 2452 CG LEU A 306 -26.836 -11.033 -49.822 1.00 86.28 C -ATOM 2453 CD1 LEU A 306 -25.438 -11.015 -49.198 1.00 86.28 C -ATOM 2454 CD2 LEU A 306 -27.572 -12.259 -49.286 1.00 86.28 C -ATOM 2455 N VAL A 307 -29.472 -7.120 -49.957 1.00 85.59 N -ATOM 2456 CA VAL A 307 -30.249 -5.950 -49.492 1.00 85.59 C -ATOM 2457 C VAL A 307 -31.699 -6.001 -49.988 1.00 85.59 C -ATOM 2458 CB VAL A 307 -29.552 -4.636 -49.908 1.00 85.59 C -ATOM 2459 O VAL A 307 -32.616 -5.667 -49.240 1.00 85.59 O -ATOM 2460 CG1 VAL A 307 -30.415 -3.387 -49.689 1.00 85.59 C -ATOM 2461 CG2 VAL A 307 -28.270 -4.418 -49.092 1.00 85.59 C -ATOM 2462 N LEU A 308 -31.937 -6.475 -51.215 1.00 85.47 N -ATOM 2463 CA LEU A 308 -33.290 -6.725 -51.730 1.00 85.47 C -ATOM 2464 C LEU A 308 -34.005 -7.883 -51.012 1.00 85.47 C -ATOM 2465 CB LEU A 308 -33.213 -7.002 -53.244 1.00 85.47 C -ATOM 2466 O LEU A 308 -35.234 -7.897 -50.971 1.00 85.47 O -ATOM 2467 CG LEU A 308 -33.025 -5.741 -54.105 1.00 85.47 C -ATOM 2468 CD1 LEU A 308 -32.617 -6.137 -55.526 1.00 85.47 C -ATOM 2469 CD2 LEU A 308 -34.320 -4.928 -54.205 1.00 85.47 C -ATOM 2470 N LEU A 309 -33.264 -8.853 -50.465 1.00 84.51 N -ATOM 2471 CA LEU A 309 -33.824 -10.056 -49.845 1.00 84.51 C -ATOM 2472 C LEU A 309 -34.099 -9.911 -48.338 1.00 84.51 C -ATOM 2473 CB LEU A 309 -32.856 -11.225 -50.095 1.00 84.51 C -ATOM 2474 O LEU A 309 -35.093 -10.461 -47.853 1.00 84.51 O -ATOM 2475 CG LEU A 309 -33.545 -12.576 -49.850 1.00 84.51 C -ATOM 2476 CD1 LEU A 309 -34.235 -13.031 -51.137 1.00 84.51 C -ATOM 2477 CD2 LEU A 309 -32.574 -13.625 -49.332 1.00 84.51 C -ATOM 2478 N LEU A 310 -33.197 -9.224 -47.627 1.00 84.15 N -ATOM 2479 CA LEU A 310 -33.149 -9.092 -46.164 1.00 84.15 C -ATOM 2480 C LEU A 310 -33.417 -7.652 -45.673 1.00 84.15 C -ATOM 2481 CB LEU A 310 -31.775 -9.576 -45.653 1.00 84.15 C -ATOM 2482 O LEU A 310 -33.414 -7.394 -44.468 1.00 84.15 O -ATOM 2483 CG LEU A 310 -31.317 -10.990 -46.043 1.00 84.15 C -ATOM 2484 CD1 LEU A 310 -29.893 -11.223 -45.533 1.00 84.15 C -ATOM 2485 CD2 LEU A 310 -32.223 -12.059 -45.438 1.00 84.15 C -ATOM 2486 N GLY A 311 -33.631 -6.705 -46.592 1.00 79.79 N -ATOM 2487 CA GLY A 311 -33.851 -5.290 -46.293 1.00 79.79 C -ATOM 2488 C GLY A 311 -32.581 -4.522 -45.902 1.00 79.79 C -ATOM 2489 O GLY A 311 -31.502 -5.082 -45.722 1.00 79.79 O -ATOM 2490 N PHE A 312 -32.713 -3.202 -45.748 1.00 78.62 N -ATOM 2491 CA PHE A 312 -31.606 -2.337 -45.318 1.00 78.62 C -ATOM 2492 C PHE A 312 -31.269 -2.490 -43.825 1.00 78.62 C -ATOM 2493 CB PHE A 312 -31.927 -0.877 -45.669 1.00 78.62 C -ATOM 2494 O PHE A 312 -30.127 -2.265 -43.435 1.00 78.62 O -ATOM 2495 CG PHE A 312 -31.812 -0.563 -47.150 1.00 78.62 C -ATOM 2496 CD1 PHE A 312 -30.571 -0.166 -47.683 1.00 78.62 C -ATOM 2497 CD2 PHE A 312 -32.930 -0.679 -48.000 1.00 78.62 C -ATOM 2498 CE1 PHE A 312 -30.448 0.122 -49.054 1.00 78.62 C -ATOM 2499 CE2 PHE A 312 -32.804 -0.400 -49.373 1.00 78.62 C -ATOM 2500 CZ PHE A 312 -31.564 0.001 -49.900 1.00 78.62 C -ATOM 2501 N ASN A 313 -32.224 -2.912 -42.994 1.00 74.49 N -ATOM 2502 CA ASN A 313 -32.052 -3.037 -41.542 1.00 74.49 C -ATOM 2503 C ASN A 313 -30.972 -4.074 -41.174 1.00 74.49 C -ATOM 2504 CB ASN A 313 -33.406 -3.407 -40.896 1.00 74.49 C -ATOM 2505 O ASN A 313 -30.262 -3.918 -40.189 1.00 74.49 O -ATOM 2506 CG ASN A 313 -34.566 -2.461 -41.195 1.00 74.49 C -ATOM 2507 ND2 ASN A 313 -35.542 -2.401 -40.322 1.00 74.49 N -ATOM 2508 OD1 ASN A 313 -34.646 -1.814 -42.230 1.00 74.49 O -ATOM 2509 N THR A 314 -30.793 -5.108 -42.001 1.00 77.90 N -ATOM 2510 CA THR A 314 -29.818 -6.190 -41.785 1.00 77.90 C -ATOM 2511 C THR A 314 -28.440 -5.903 -42.402 1.00 77.90 C -ATOM 2512 CB THR A 314 -30.374 -7.529 -42.292 1.00 77.90 C -ATOM 2513 O THR A 314 -27.593 -6.796 -42.455 1.00 77.90 O -ATOM 2514 CG2 THR A 314 -31.646 -7.967 -41.571 1.00 77.90 C -ATOM 2515 OG1 THR A 314 -30.675 -7.408 -43.658 1.00 77.90 O -ATOM 2516 N PHE A 315 -28.164 -4.672 -42.859 1.00 78.74 N -ATOM 2517 CA PHE A 315 -26.960 -4.333 -43.639 1.00 78.74 C -ATOM 2518 C PHE A 315 -25.629 -4.707 -42.963 1.00 78.74 C -ATOM 2519 CB PHE A 315 -26.986 -2.839 -43.987 1.00 78.74 C -ATOM 2520 O PHE A 315 -24.660 -5.061 -43.637 1.00 78.74 O -ATOM 2521 CG PHE A 315 -25.924 -2.407 -44.979 1.00 78.74 C -ATOM 2522 CD1 PHE A 315 -24.875 -1.549 -44.594 1.00 78.74 C -ATOM 2523 CD2 PHE A 315 -26.017 -2.842 -46.314 1.00 78.74 C -ATOM 2524 CE1 PHE A 315 -23.928 -1.126 -45.548 1.00 78.74 C -ATOM 2525 CE2 PHE A 315 -25.064 -2.433 -47.259 1.00 78.74 C -ATOM 2526 CZ PHE A 315 -24.018 -1.577 -46.878 1.00 78.74 C -ATOM 2527 N ASP A 316 -25.573 -4.690 -41.632 1.00 75.72 N -ATOM 2528 CA ASP A 316 -24.383 -5.099 -40.882 1.00 75.72 C -ATOM 2529 C ASP A 316 -24.160 -6.627 -40.906 1.00 75.72 C -ATOM 2530 CB ASP A 316 -24.483 -4.532 -39.454 1.00 75.72 C -ATOM 2531 O ASP A 316 -23.018 -7.083 -40.969 1.00 75.72 O -ATOM 2532 CG ASP A 316 -23.289 -3.669 -39.031 1.00 75.72 C -ATOM 2533 OD1 ASP A 316 -22.236 -3.629 -39.716 1.00 75.72 O -ATOM 2534 OD2 ASP A 316 -23.320 -3.144 -37.901 1.00 75.72 O -ATOM 2535 N PHE A 317 -25.230 -7.430 -40.958 1.00 83.46 N -ATOM 2536 CA PHE A 317 -25.145 -8.869 -41.234 1.00 83.46 C -ATOM 2537 C PHE A 317 -24.843 -9.134 -42.717 1.00 83.46 C -ATOM 2538 CB PHE A 317 -26.430 -9.574 -40.765 1.00 83.46 C -ATOM 2539 O PHE A 317 -24.018 -9.990 -43.028 1.00 83.46 O -ATOM 2540 CG PHE A 317 -26.442 -11.080 -40.979 1.00 83.46 C -ATOM 2541 CD1 PHE A 317 -27.486 -11.685 -41.706 1.00 83.46 C -ATOM 2542 CD2 PHE A 317 -25.412 -11.883 -40.448 1.00 83.46 C -ATOM 2543 CE1 PHE A 317 -27.495 -13.078 -41.905 1.00 83.46 C -ATOM 2544 CE2 PHE A 317 -25.412 -13.272 -40.664 1.00 83.46 C -ATOM 2545 CZ PHE A 317 -26.455 -13.870 -41.391 1.00 83.46 C -ATOM 2546 N ILE A 318 -25.397 -8.338 -43.640 1.00 84.68 N -ATOM 2547 CA ILE A 318 -25.063 -8.400 -45.075 1.00 84.68 C -ATOM 2548 C ILE A 318 -23.564 -8.147 -45.310 1.00 84.68 C -ATOM 2549 CB ILE A 318 -25.959 -7.445 -45.898 1.00 84.68 C -ATOM 2550 O ILE A 318 -22.953 -8.845 -46.118 1.00 84.68 O -ATOM 2551 CG1 ILE A 318 -27.437 -7.889 -45.786 1.00 84.68 C -ATOM 2552 CG2 ILE A 318 -25.509 -7.392 -47.373 1.00 84.68 C -ATOM 2553 CD1 ILE A 318 -28.440 -6.918 -46.416 1.00 84.68 C -ATOM 2554 N LYS A 319 -22.923 -7.233 -44.566 1.00 82.20 N -ATOM 2555 CA LYS A 319 -21.456 -7.065 -44.594 1.00 82.20 C -ATOM 2556 C LYS A 319 -20.704 -8.329 -44.177 1.00 82.20 C -ATOM 2557 CB LYS A 319 -21.020 -5.917 -43.682 1.00 82.20 C -ATOM 2558 O LYS A 319 -19.737 -8.682 -44.847 1.00 82.20 O -ATOM 2559 CG LYS A 319 -21.198 -4.537 -44.319 1.00 82.20 C -ATOM 2560 CD LYS A 319 -20.801 -3.503 -43.265 1.00 82.20 C -ATOM 2561 CE LYS A 319 -20.966 -2.079 -43.782 1.00 82.20 C -ATOM 2562 NZ LYS A 319 -20.868 -1.130 -42.647 1.00 82.20 N -ATOM 2563 N VAL A 320 -21.144 -9.017 -43.119 1.00 82.10 N -ATOM 2564 CA VAL A 320 -20.548 -10.294 -42.673 1.00 82.10 C -ATOM 2565 C VAL A 320 -20.725 -11.372 -43.748 1.00 82.10 C -ATOM 2566 CB VAL A 320 -21.140 -10.739 -41.316 1.00 82.10 C -ATOM 2567 O VAL A 320 -19.756 -12.044 -44.104 1.00 82.10 O -ATOM 2568 CG1 VAL A 320 -20.623 -12.108 -40.854 1.00 82.10 C -ATOM 2569 CG2 VAL A 320 -20.784 -9.736 -40.210 1.00 82.10 C -ATOM 2570 N LEU A 321 -21.924 -11.479 -44.333 1.00 84.34 N -ATOM 2571 CA LEU A 321 -22.207 -12.369 -45.464 1.00 84.34 C -ATOM 2572 C LEU A 321 -21.331 -12.056 -46.687 1.00 84.34 C -ATOM 2573 CB LEU A 321 -23.697 -12.279 -45.852 1.00 84.34 C -ATOM 2574 O LEU A 321 -20.898 -12.985 -47.360 1.00 84.34 O -ATOM 2575 CG LEU A 321 -24.706 -12.821 -44.823 1.00 84.34 C -ATOM 2576 CD1 LEU A 321 -26.124 -12.589 -45.346 1.00 84.34 C -ATOM 2577 CD2 LEU A 321 -24.527 -14.317 -44.577 1.00 84.34 C -ATOM 2578 N ARG A 322 -21.031 -10.777 -46.964 1.00 82.36 N -ATOM 2579 CA ARG A 322 -20.159 -10.362 -48.075 1.00 82.36 C -ATOM 2580 C ARG A 322 -18.684 -10.663 -47.787 1.00 82.36 C -ATOM 2581 CB ARG A 322 -20.399 -8.878 -48.424 1.00 82.36 C -ATOM 2582 O ARG A 322 -18.046 -11.348 -48.576 1.00 82.36 O -ATOM 2583 CG ARG A 322 -20.066 -8.573 -49.896 1.00 82.36 C -ATOM 2584 CD ARG A 322 -19.984 -7.064 -50.169 1.00 82.36 C -ATOM 2585 NE ARG A 322 -18.645 -6.543 -49.834 1.00 82.36 N -ATOM 2586 NH1 ARG A 322 -19.200 -4.338 -49.431 1.00 82.36 N -ATOM 2587 NH2 ARG A 322 -17.096 -5.015 -49.198 1.00 82.36 N -ATOM 2588 CZ ARG A 322 -18.333 -5.306 -49.490 1.00 82.36 C -ATOM 2589 N GLN A 323 -18.146 -10.215 -46.646 1.00 80.69 N -ATOM 2590 CA GLN A 323 -16.731 -10.412 -46.276 1.00 80.69 C -ATOM 2591 C GLN A 323 -16.336 -11.885 -46.136 1.00 80.69 C -ATOM 2592 CB GLN A 323 -16.411 -9.709 -44.945 1.00 80.69 C -ATOM 2593 O GLN A 323 -15.187 -12.241 -46.385 1.00 80.69 O -ATOM 2594 CG GLN A 323 -16.262 -8.191 -45.087 1.00 80.69 C -ATOM 2595 CD GLN A 323 -15.768 -7.566 -43.786 1.00 80.69 C -ATOM 2596 NE2 GLN A 323 -14.510 -7.190 -43.691 1.00 80.69 N -ATOM 2597 OE1 GLN A 323 -16.500 -7.395 -42.829 1.00 80.69 O -ATOM 2598 N HIS A 324 -17.271 -12.744 -45.731 1.00 81.87 N -ATOM 2599 CA HIS A 324 -17.022 -14.168 -45.525 1.00 81.87 C -ATOM 2600 C HIS A 324 -17.767 -15.057 -46.531 1.00 81.87 C -ATOM 2601 CB HIS A 324 -17.294 -14.502 -44.054 1.00 81.87 C -ATOM 2602 O HIS A 324 -17.870 -16.262 -46.313 1.00 81.87 O -ATOM 2603 CG HIS A 324 -16.394 -13.762 -43.090 1.00 81.87 C -ATOM 2604 CD2 HIS A 324 -16.782 -13.177 -41.917 1.00 81.87 C -ATOM 2605 ND1 HIS A 324 -15.034 -13.562 -43.205 1.00 81.87 N -ATOM 2606 CE1 HIS A 324 -14.616 -12.895 -42.115 1.00 81.87 C -ATOM 2607 NE2 HIS A 324 -15.647 -12.645 -41.294 1.00 81.87 N -ATOM 2608 N ARG A 325 -18.242 -14.490 -47.651 1.00 83.31 N -ATOM 2609 CA ARG A 325 -19.078 -15.139 -48.677 1.00 83.31 C -ATOM 2610 C ARG A 325 -18.653 -16.564 -49.022 1.00 83.31 C -ATOM 2611 CB ARG A 325 -19.088 -14.222 -49.917 1.00 83.31 C -ATOM 2612 O ARG A 325 -19.444 -17.496 -48.881 1.00 83.31 O -ATOM 2613 CG ARG A 325 -19.704 -14.885 -51.151 1.00 83.31 C -ATOM 2614 CD ARG A 325 -19.876 -13.891 -52.294 1.00 83.31 C -ATOM 2615 NE ARG A 325 -20.466 -14.602 -53.430 1.00 83.31 N -ATOM 2616 NH1 ARG A 325 -19.893 -13.157 -55.138 1.00 83.31 N -ATOM 2617 NH2 ARG A 325 -20.995 -15.085 -55.524 1.00 83.31 N -ATOM 2618 CZ ARG A 325 -20.439 -14.258 -54.694 1.00 83.31 C -ATOM 2619 N MET A 326 -17.406 -16.733 -49.459 1.00 81.79 N -ATOM 2620 CA MET A 326 -16.889 -18.028 -49.910 1.00 81.79 C -ATOM 2621 C MET A 326 -16.725 -19.017 -48.751 1.00 81.79 C -ATOM 2622 CB MET A 326 -15.568 -17.822 -50.670 1.00 81.79 C -ATOM 2623 O MET A 326 -17.112 -20.177 -48.878 1.00 81.79 O -ATOM 2624 CG MET A 326 -15.746 -17.074 -51.996 1.00 81.79 C -ATOM 2625 SD MET A 326 -16.921 -17.832 -53.158 1.00 81.79 S -ATOM 2626 CE MET A 326 -16.604 -16.767 -54.589 1.00 81.79 C -ATOM 2627 N MET A 327 -16.237 -18.555 -47.596 1.00 82.82 N -ATOM 2628 CA MET A 327 -16.109 -19.378 -46.390 1.00 82.82 C -ATOM 2629 C MET A 327 -17.478 -19.858 -45.888 1.00 82.82 C -ATOM 2630 CB MET A 327 -15.358 -18.577 -45.318 1.00 82.82 C -ATOM 2631 O MET A 327 -17.652 -21.047 -45.650 1.00 82.82 O -ATOM 2632 CG MET A 327 -15.166 -19.366 -44.018 1.00 82.82 C -ATOM 2633 SD MET A 327 -14.174 -18.525 -42.755 1.00 82.82 S -ATOM 2634 CE MET A 327 -15.109 -16.994 -42.509 1.00 82.82 C -ATOM 2635 N ILE A 328 -18.470 -18.969 -45.786 1.00 85.12 N -ATOM 2636 CA ILE A 328 -19.830 -19.311 -45.347 1.00 85.12 C -ATOM 2637 C ILE A 328 -20.467 -20.305 -46.320 1.00 85.12 C -ATOM 2638 CB ILE A 328 -20.679 -18.031 -45.151 1.00 85.12 C -ATOM 2639 O ILE A 328 -20.932 -21.360 -45.884 1.00 85.12 O -ATOM 2640 CG1 ILE A 328 -20.147 -17.234 -43.935 1.00 85.12 C -ATOM 2641 CG2 ILE A 328 -22.172 -18.359 -44.945 1.00 85.12 C -ATOM 2642 CD1 ILE A 328 -20.697 -15.806 -43.840 1.00 85.12 C -ATOM 2643 N LEU A 329 -20.442 -20.015 -47.627 1.00 86.15 N -ATOM 2644 CA LEU A 329 -21.034 -20.881 -48.648 1.00 86.15 C -ATOM 2645 C LEU A 329 -20.419 -22.288 -48.618 1.00 86.15 C -ATOM 2646 CB LEU A 329 -20.874 -20.210 -50.027 1.00 86.15 C -ATOM 2647 O LEU A 329 -21.148 -23.276 -48.548 1.00 86.15 O -ATOM 2648 CG LEU A 329 -21.380 -21.051 -51.216 1.00 86.15 C -ATOM 2649 CD1 LEU A 329 -22.880 -21.340 -51.137 1.00 86.15 C -ATOM 2650 CD2 LEU A 329 -21.096 -20.316 -52.525 1.00 86.15 C -ATOM 2651 N TYR A 330 -19.088 -22.395 -48.646 1.00 83.99 N -ATOM 2652 CA TYR A 330 -18.424 -23.694 -48.738 1.00 83.99 C -ATOM 2653 C TYR A 330 -18.375 -24.456 -47.406 1.00 83.99 C -ATOM 2654 CB TYR A 330 -17.057 -23.555 -49.416 1.00 83.99 C -ATOM 2655 O TYR A 330 -18.562 -25.670 -47.437 1.00 83.99 O -ATOM 2656 CG TYR A 330 -17.150 -23.463 -50.932 1.00 83.99 C -ATOM 2657 CD1 TYR A 330 -17.023 -24.633 -51.707 1.00 83.99 C -ATOM 2658 CD2 TYR A 330 -17.369 -22.227 -51.572 1.00 83.99 C -ATOM 2659 CE1 TYR A 330 -17.093 -24.565 -53.112 1.00 83.99 C -ATOM 2660 CE2 TYR A 330 -17.421 -22.149 -52.977 1.00 83.99 C -ATOM 2661 OH TYR A 330 -17.301 -23.252 -55.110 1.00 83.99 O -ATOM 2662 CZ TYR A 330 -17.275 -23.320 -53.751 1.00 83.99 C -ATOM 2663 N CYS A 331 -18.233 -23.802 -46.245 1.00 82.64 N -ATOM 2664 CA CYS A 331 -18.346 -24.487 -44.948 1.00 82.64 C -ATOM 2665 C CYS A 331 -19.770 -25.006 -44.702 1.00 82.64 C -ATOM 2666 CB CYS A 331 -17.891 -23.579 -43.796 1.00 82.64 C -ATOM 2667 O CYS A 331 -19.931 -26.161 -44.310 1.00 82.64 O -ATOM 2668 SG CYS A 331 -16.097 -23.307 -43.880 1.00 82.64 S -ATOM 2669 N THR A 332 -20.805 -24.212 -45.012 1.00 83.46 N -ATOM 2670 CA THR A 332 -22.204 -24.663 -44.887 1.00 83.46 C -ATOM 2671 C THR A 332 -22.478 -25.845 -45.823 1.00 83.46 C -ATOM 2672 CB THR A 332 -23.209 -23.524 -45.134 1.00 83.46 C -ATOM 2673 O THR A 332 -23.027 -26.850 -45.377 1.00 83.46 O -ATOM 2674 CG2 THR A 332 -24.635 -23.909 -44.744 1.00 83.46 C -ATOM 2675 OG1 THR A 332 -22.884 -22.402 -44.347 1.00 83.46 O -ATOM 2676 N LEU A 333 -22.005 -25.799 -47.080 1.00 82.88 N -ATOM 2677 CA LEU A 333 -22.108 -26.928 -48.018 1.00 82.88 C -ATOM 2678 C LEU A 333 -21.344 -28.178 -47.539 1.00 82.88 C -ATOM 2679 CB LEU A 333 -21.617 -26.496 -49.414 1.00 82.88 C -ATOM 2680 O LEU A 333 -21.854 -29.292 -47.658 1.00 82.88 O -ATOM 2681 CG LEU A 333 -22.593 -25.597 -50.198 1.00 82.88 C -ATOM 2682 CD1 LEU A 333 -21.891 -25.050 -51.445 1.00 82.88 C -ATOM 2683 CD2 LEU A 333 -23.830 -26.366 -50.674 1.00 82.88 C -ATOM 2684 N LEU A 334 -20.137 -28.014 -46.984 1.00 82.67 N -ATOM 2685 CA LEU A 334 -19.321 -29.107 -46.438 1.00 82.67 C -ATOM 2686 C LEU A 334 -19.979 -29.754 -45.205 1.00 82.67 C -ATOM 2687 CB LEU A 334 -17.927 -28.544 -46.092 1.00 82.67 C -ATOM 2688 O LEU A 334 -19.843 -30.963 -44.998 1.00 82.67 O -ATOM 2689 CG LEU A 334 -16.871 -29.611 -45.754 1.00 82.67 C -ATOM 2690 CD1 LEU A 334 -16.328 -30.276 -47.019 1.00 82.67 C -ATOM 2691 CD2 LEU A 334 -15.693 -28.986 -45.008 1.00 82.67 C -ATOM 2692 N ALA A 335 -20.698 -28.964 -44.402 1.00 78.28 N -ATOM 2693 CA ALA A 335 -21.462 -29.420 -43.245 1.00 78.28 C -ATOM 2694 C ALA A 335 -22.811 -30.063 -43.626 1.00 78.28 C -ATOM 2695 CB ALA A 335 -21.646 -28.229 -42.295 1.00 78.28 C -ATOM 2696 O ALA A 335 -23.262 -30.969 -42.927 1.00 78.28 O -ATOM 2697 N SER A 336 -23.443 -29.641 -44.729 1.00 77.61 N -ATOM 2698 CA SER A 336 -24.719 -30.198 -45.210 1.00 77.61 C -ATOM 2699 C SER A 336 -24.576 -31.436 -46.111 1.00 77.61 C -ATOM 2700 CB SER A 336 -25.538 -29.112 -45.920 1.00 77.61 C -ATOM 2701 O SER A 336 -25.574 -32.100 -46.394 1.00 77.61 O -ATOM 2702 OG SER A 336 -24.929 -28.694 -47.128 1.00 77.61 O -ATOM 2703 N ALA A 337 -23.369 -31.746 -46.596 1.00 78.51 N -ATOM 2704 CA ALA A 337 -23.104 -32.861 -47.509 1.00 78.51 C -ATOM 2705 C ALA A 337 -23.450 -34.229 -46.884 1.00 78.51 C -ATOM 2706 CB ALA A 337 -21.630 -32.793 -47.931 1.00 78.51 C -ATOM 2707 O ALA A 337 -22.758 -34.713 -45.988 1.00 78.51 O -ATOM 2708 N GLN A 338 -24.494 -34.894 -47.395 1.00 76.36 N -ATOM 2709 CA GLN A 338 -25.000 -36.159 -46.831 1.00 76.36 C -ATOM 2710 C GLN A 338 -24.229 -37.416 -47.274 1.00 76.36 C -ATOM 2711 CB GLN A 338 -26.499 -36.324 -47.135 1.00 76.36 C -ATOM 2712 O GLN A 338 -24.538 -38.517 -46.820 1.00 76.36 O -ATOM 2713 CG GLN A 338 -27.368 -35.254 -46.460 1.00 76.36 C -ATOM 2714 CD GLN A 338 -28.862 -35.570 -46.508 1.00 76.36 C -ATOM 2715 NE2 GLN A 338 -29.689 -34.710 -45.959 1.00 76.36 N -ATOM 2716 OE1 GLN A 338 -29.325 -36.581 -47.016 1.00 76.36 O -ATOM 2717 N SER A 339 -23.244 -37.291 -48.168 1.00 79.59 N -ATOM 2718 CA SER A 339 -22.437 -38.421 -48.645 1.00 79.59 C -ATOM 2719 C SER A 339 -20.960 -38.055 -48.750 1.00 79.59 C -ATOM 2720 CB SER A 339 -22.973 -38.946 -49.984 1.00 79.59 C -ATOM 2721 O SER A 339 -20.626 -36.932 -49.125 1.00 79.59 O -ATOM 2722 OG SER A 339 -22.803 -38.013 -51.035 1.00 79.59 O -ATOM 2723 N GLU A 340 -20.069 -39.013 -48.469 1.00 76.29 N -ATOM 2724 CA GLU A 340 -18.618 -38.805 -48.585 1.00 76.29 C -ATOM 2725 C GLU A 340 -18.220 -38.374 -50.000 1.00 76.29 C -ATOM 2726 CB GLU A 340 -17.847 -40.069 -48.175 1.00 76.29 C -ATOM 2727 O GLU A 340 -17.478 -37.414 -50.139 1.00 76.29 O -ATOM 2728 CG GLU A 340 -17.960 -40.336 -46.668 1.00 76.29 C -ATOM 2729 CD GLU A 340 -17.119 -41.543 -46.227 1.00 76.29 C -ATOM 2730 OE1 GLU A 340 -16.440 -41.420 -45.183 1.00 76.29 O -ATOM 2731 OE2 GLU A 340 -17.220 -42.594 -46.900 1.00 76.29 O -ATOM 2732 N ALA A 341 -18.806 -38.967 -51.046 1.00 78.83 N -ATOM 2733 CA ALA A 341 -18.541 -38.581 -52.435 1.00 78.83 C -ATOM 2734 C ALA A 341 -18.972 -37.136 -52.773 1.00 78.83 C -ATOM 2735 CB ALA A 341 -19.253 -39.590 -53.344 1.00 78.83 C -ATOM 2736 O ALA A 341 -18.380 -36.492 -53.639 1.00 78.83 O -ATOM 2737 N GLU A 342 -19.998 -36.594 -52.107 1.00 79.65 N -ATOM 2738 CA GLU A 342 -20.335 -35.171 -52.223 1.00 79.65 C -ATOM 2739 C GLU A 342 -19.366 -34.297 -51.425 1.00 79.65 C -ATOM 2740 CB GLU A 342 -21.794 -34.941 -51.813 1.00 79.65 C -ATOM 2741 O GLU A 342 -18.961 -33.242 -51.914 1.00 79.65 O -ATOM 2742 CG GLU A 342 -22.197 -33.463 -51.900 1.00 79.65 C -ATOM 2743 CD GLU A 342 -23.694 -33.342 -52.184 1.00 79.65 C -ATOM 2744 OE1 GLU A 342 -24.013 -32.866 -53.305 1.00 79.65 O -ATOM 2745 OE2 GLU A 342 -24.480 -33.795 -51.326 1.00 79.65 O -ATOM 2746 N LYS A 343 -18.945 -34.763 -50.245 1.00 78.68 N -ATOM 2747 CA LYS A 343 -17.978 -34.077 -49.388 1.00 78.68 C -ATOM 2748 C LYS A 343 -16.599 -33.991 -50.051 1.00 78.68 C -ATOM 2749 CB LYS A 343 -17.959 -34.755 -48.008 1.00 78.68 C -ATOM 2750 O LYS A 343 -16.085 -32.888 -50.183 1.00 78.68 O -ATOM 2751 CG LYS A 343 -17.609 -33.742 -46.913 1.00 78.68 C -ATOM 2752 CD LYS A 343 -17.631 -34.394 -45.528 1.00 78.68 C -ATOM 2753 CE LYS A 343 -17.460 -33.301 -44.470 1.00 78.68 C -ATOM 2754 NZ LYS A 343 -17.271 -33.872 -43.117 1.00 78.68 N -ATOM 2755 N GLU A 344 -16.072 -35.088 -50.598 1.00 79.91 N -ATOM 2756 CA GLU A 344 -14.869 -35.124 -51.449 1.00 79.91 C -ATOM 2757 C GLU A 344 -14.988 -34.167 -52.641 1.00 79.91 C -ATOM 2758 CB GLU A 344 -14.647 -36.534 -52.027 1.00 79.91 C -ATOM 2759 O GLU A 344 -14.058 -33.425 -52.940 1.00 79.91 O -ATOM 2760 CG GLU A 344 -14.090 -37.571 -51.044 1.00 79.91 C -ATOM 2761 CD GLU A 344 -13.745 -38.879 -51.780 1.00 79.91 C -ATOM 2762 OE1 GLU A 344 -12.618 -39.387 -51.582 1.00 79.91 O -ATOM 2763 OE2 GLU A 344 -14.601 -39.350 -52.569 1.00 79.91 O -ATOM 2764 N ARG A 345 -16.146 -34.123 -53.314 1.00 83.42 N -ATOM 2765 CA ARG A 345 -16.380 -33.222 -54.457 1.00 83.42 C -ATOM 2766 C ARG A 345 -16.456 -31.742 -54.047 1.00 83.42 C -ATOM 2767 CB ARG A 345 -17.643 -33.701 -55.183 1.00 83.42 C -ATOM 2768 O ARG A 345 -16.219 -30.873 -54.884 1.00 83.42 O -ATOM 2769 CG ARG A 345 -17.887 -33.040 -56.553 1.00 83.42 C -ATOM 2770 CD ARG A 345 -19.329 -33.273 -57.022 1.00 83.42 C -ATOM 2771 NE ARG A 345 -20.273 -32.561 -56.137 1.00 83.42 N -ATOM 2772 NH1 ARG A 345 -22.280 -33.370 -56.926 1.00 83.42 N -ATOM 2773 NH2 ARG A 345 -22.221 -32.064 -55.120 1.00 83.42 N -ATOM 2774 CZ ARG A 345 -21.587 -32.672 -56.074 1.00 83.42 C -ATOM 2775 N ILE A 346 -16.802 -31.435 -52.795 1.00 80.70 N -ATOM 2776 CA ILE A 346 -16.739 -30.077 -52.230 1.00 80.70 C -ATOM 2777 C ILE A 346 -15.302 -29.758 -51.803 1.00 80.70 C -ATOM 2778 CB ILE A 346 -17.772 -29.912 -51.090 1.00 80.70 C -ATOM 2779 O ILE A 346 -14.785 -28.713 -52.185 1.00 80.70 O -ATOM 2780 CG1 ILE A 346 -19.203 -29.943 -51.679 1.00 80.70 C -ATOM 2781 CG2 ILE A 346 -17.569 -28.594 -50.317 1.00 80.70 C -ATOM 2782 CD1 ILE A 346 -20.271 -30.268 -50.632 1.00 80.70 C -ATOM 2783 N MET A 347 -14.620 -30.677 -51.116 1.00 80.79 N -ATOM 2784 CA MET A 347 -13.214 -30.537 -50.723 1.00 80.79 C -ATOM 2785 C MET A 347 -12.309 -30.341 -51.943 1.00 80.79 C -ATOM 2786 CB MET A 347 -12.767 -31.757 -49.906 1.00 80.79 C -ATOM 2787 O MET A 347 -11.577 -29.365 -51.986 1.00 80.79 O -ATOM 2788 CG MET A 347 -13.471 -31.801 -48.545 1.00 80.79 C -ATOM 2789 SD MET A 347 -13.235 -33.329 -47.601 1.00 80.79 S -ATOM 2790 CE MET A 347 -11.457 -33.205 -47.279 1.00 80.79 C -ATOM 2791 N GLY A 348 -12.445 -31.155 -52.992 1.00 81.39 N -ATOM 2792 CA GLY A 348 -11.702 -31.004 -54.249 1.00 81.39 C -ATOM 2793 C GLY A 348 -12.076 -29.764 -55.074 1.00 81.39 C -ATOM 2794 O GLY A 348 -11.346 -29.403 -55.993 1.00 81.39 O -ATOM 2795 N LYS A 349 -13.187 -29.078 -54.757 1.00 80.94 N -ATOM 2796 CA LYS A 349 -13.442 -27.709 -55.243 1.00 80.94 C -ATOM 2797 C LYS A 349 -12.723 -26.669 -54.392 1.00 80.94 C -ATOM 2798 CB LYS A 349 -14.939 -27.386 -55.272 1.00 80.94 C -ATOM 2799 O LYS A 349 -12.163 -25.737 -54.952 1.00 80.94 O -ATOM 2800 CG LYS A 349 -15.632 -27.868 -56.547 1.00 80.94 C -ATOM 2801 CD LYS A 349 -17.069 -27.341 -56.519 1.00 80.94 C -ATOM 2802 CE LYS A 349 -17.763 -27.564 -57.859 1.00 80.94 C -ATOM 2803 NZ LYS A 349 -18.961 -26.696 -57.954 1.00 80.94 N -ATOM 2804 N MET A 350 -12.728 -26.832 -53.069 1.00 80.10 N -ATOM 2805 CA MET A 350 -12.007 -25.941 -52.161 1.00 80.10 C -ATOM 2806 C MET A 350 -10.488 -26.028 -52.368 1.00 80.10 C -ATOM 2807 CB MET A 350 -12.374 -26.240 -50.698 1.00 80.10 C -ATOM 2808 O MET A 350 -9.809 -25.016 -52.354 1.00 80.10 O -ATOM 2809 CG MET A 350 -13.840 -25.937 -50.361 1.00 80.10 C -ATOM 2810 SD MET A 350 -14.316 -26.325 -48.652 1.00 80.10 S -ATOM 2811 CE MET A 350 -13.495 -24.972 -47.760 1.00 80.10 C -ATOM 2812 N GLU A 351 -9.954 -27.216 -52.635 1.00 79.63 N -ATOM 2813 CA GLU A 351 -8.531 -27.459 -52.895 1.00 79.63 C -ATOM 2814 C GLU A 351 -8.070 -26.897 -54.257 1.00 79.63 C -ATOM 2815 CB GLU A 351 -8.309 -28.979 -52.784 1.00 79.63 C -ATOM 2816 O GLU A 351 -6.893 -26.587 -54.437 1.00 79.63 O -ATOM 2817 CG GLU A 351 -6.843 -29.382 -52.587 1.00 79.63 C -ATOM 2818 CD GLU A 351 -6.697 -30.890 -52.319 1.00 79.63 C -ATOM 2819 OE1 GLU A 351 -5.888 -31.248 -51.432 1.00 79.63 O -ATOM 2820 OE2 GLU A 351 -7.368 -31.681 -53.024 1.00 79.63 O -ATOM 2821 N ALA A 352 -8.998 -26.719 -55.207 1.00 79.58 N -ATOM 2822 CA ALA A 352 -8.729 -26.175 -56.540 1.00 79.58 C -ATOM 2823 C ALA A 352 -8.730 -24.634 -56.613 1.00 79.58 C -ATOM 2824 CB ALA A 352 -9.753 -26.778 -57.511 1.00 79.58 C -ATOM 2825 O ALA A 352 -8.292 -24.080 -57.623 1.00 79.58 O -ATOM 2826 N ASP A 353 -9.218 -23.946 -55.579 1.00 74.67 N -ATOM 2827 CA ASP A 353 -9.341 -22.486 -55.523 1.00 74.67 C -ATOM 2828 C ASP A 353 -8.447 -21.933 -54.390 1.00 74.67 C -ATOM 2829 CB ASP A 353 -10.823 -22.132 -55.340 1.00 74.67 C -ATOM 2830 O ASP A 353 -8.639 -22.322 -53.238 1.00 74.67 O -ATOM 2831 CG ASP A 353 -11.110 -20.636 -55.492 1.00 74.67 C -ATOM 2832 OD1 ASP A 353 -10.262 -19.831 -55.041 1.00 74.67 O -ATOM 2833 OD2 ASP A 353 -12.178 -20.328 -56.065 1.00 74.67 O -ATOM 2834 N PRO A 354 -7.453 -21.061 -54.660 1.00 75.44 N -ATOM 2835 CA PRO A 354 -6.470 -20.636 -53.658 1.00 75.44 C -ATOM 2836 C PRO A 354 -7.042 -20.013 -52.375 1.00 75.44 C -ATOM 2837 CB PRO A 354 -5.562 -19.638 -54.382 1.00 75.44 C -ATOM 2838 O PRO A 354 -6.430 -20.154 -51.315 1.00 75.44 O -ATOM 2839 CG PRO A 354 -5.625 -20.101 -55.834 1.00 75.44 C -ATOM 2840 CD PRO A 354 -7.071 -20.566 -55.974 1.00 75.44 C -ATOM 2841 N GLU A 355 -8.198 -19.344 -52.434 1.00 71.75 N -ATOM 2842 CA GLU A 355 -8.821 -18.769 -51.232 1.00 71.75 C -ATOM 2843 C GLU A 355 -9.515 -19.844 -50.393 1.00 71.75 C -ATOM 2844 CB GLU A 355 -9.819 -17.664 -51.600 1.00 71.75 C -ATOM 2845 O GLU A 355 -9.288 -19.949 -49.185 1.00 71.75 O -ATOM 2846 CG GLU A 355 -9.136 -16.460 -52.262 1.00 71.75 C -ATOM 2847 CD GLU A 355 -10.046 -15.224 -52.333 1.00 71.75 C -ATOM 2848 OE1 GLU A 355 -9.476 -14.121 -52.498 1.00 71.75 O -ATOM 2849 OE2 GLU A 355 -11.281 -15.375 -52.183 1.00 71.75 O -ATOM 2850 N LEU A 356 -10.305 -20.704 -51.043 1.00 73.87 N -ATOM 2851 CA LEU A 356 -10.955 -21.838 -50.387 1.00 73.87 C -ATOM 2852 C LEU A 356 -9.942 -22.853 -49.855 1.00 73.87 C -ATOM 2853 CB LEU A 356 -11.917 -22.523 -51.354 1.00 73.87 C -ATOM 2854 O LEU A 356 -10.176 -23.443 -48.803 1.00 73.87 O -ATOM 2855 CG LEU A 356 -13.118 -21.684 -51.809 1.00 73.87 C -ATOM 2856 CD1 LEU A 356 -13.926 -22.471 -52.840 1.00 73.87 C -ATOM 2857 CD2 LEU A 356 -14.037 -21.374 -50.626 1.00 73.87 C -ATOM 2858 N SER A 357 -8.803 -22.997 -50.531 1.00 74.70 N -ATOM 2859 CA SER A 357 -7.665 -23.805 -50.110 1.00 74.70 C -ATOM 2860 C SER A 357 -7.146 -23.333 -48.756 1.00 74.70 C -ATOM 2861 CB SER A 357 -6.583 -23.732 -51.190 1.00 74.70 C -ATOM 2862 O SER A 357 -6.911 -24.159 -47.882 1.00 74.70 O -ATOM 2863 OG SER A 357 -5.392 -24.373 -50.782 1.00 74.70 O -ATOM 2864 N LYS A 358 -7.087 -22.018 -48.502 1.00 75.32 N -ATOM 2865 CA LYS A 358 -6.677 -21.470 -47.199 1.00 75.32 C -ATOM 2866 C LYS A 358 -7.667 -21.821 -46.078 1.00 75.32 C -ATOM 2867 CB LYS A 358 -6.448 -19.956 -47.345 1.00 75.32 C -ATOM 2868 O LYS A 358 -7.232 -22.167 -44.982 1.00 75.32 O -ATOM 2869 CG LYS A 358 -5.512 -19.403 -46.259 1.00 75.32 C -ATOM 2870 CD LYS A 358 -5.224 -17.913 -46.498 1.00 75.32 C -ATOM 2871 CE LYS A 358 -4.178 -17.397 -45.501 1.00 75.32 C -ATOM 2872 NZ LYS A 358 -3.881 -15.955 -45.706 1.00 75.32 N -ATOM 2873 N PHE A 359 -8.977 -21.812 -46.344 1.00 75.70 N -ATOM 2874 CA PHE A 359 -9.993 -22.242 -45.367 1.00 75.70 C -ATOM 2875 C PHE A 359 -10.018 -23.768 -45.178 1.00 75.70 C -ATOM 2876 CB PHE A 359 -11.380 -21.718 -45.771 1.00 75.70 C -ATOM 2877 O PHE A 359 -10.130 -24.246 -44.050 1.00 75.70 O -ATOM 2878 CG PHE A 359 -11.462 -20.213 -45.960 1.00 75.70 C -ATOM 2879 CD1 PHE A 359 -11.068 -19.339 -44.929 1.00 75.70 C -ATOM 2880 CD2 PHE A 359 -11.922 -19.680 -47.179 1.00 75.70 C -ATOM 2881 CE1 PHE A 359 -11.104 -17.947 -45.131 1.00 75.70 C -ATOM 2882 CE2 PHE A 359 -11.942 -18.291 -47.390 1.00 75.70 C -ATOM 2883 CZ PHE A 359 -11.529 -17.423 -46.365 1.00 75.70 C -ATOM 2884 N LEU A 360 -9.844 -24.542 -46.255 1.00 74.26 N -ATOM 2885 CA LEU A 360 -9.678 -25.996 -46.198 1.00 74.26 C -ATOM 2886 C LEU A 360 -8.409 -26.367 -45.420 1.00 74.26 C -ATOM 2887 CB LEU A 360 -9.643 -26.570 -47.628 1.00 74.26 C -ATOM 2888 O LEU A 360 -8.430 -27.317 -44.650 1.00 74.26 O -ATOM 2889 CG LEU A 360 -9.764 -28.106 -47.681 1.00 74.26 C -ATOM 2890 CD1 LEU A 360 -11.188 -28.582 -47.376 1.00 74.26 C -ATOM 2891 CD2 LEU A 360 -9.383 -28.623 -49.067 1.00 74.26 C -ATOM 2892 N TYR A 361 -7.333 -25.589 -45.553 1.00 70.54 N -ATOM 2893 CA TYR A 361 -6.095 -25.771 -44.802 1.00 70.54 C -ATOM 2894 C TYR A 361 -6.237 -25.335 -43.338 1.00 70.54 C -ATOM 2895 CB TYR A 361 -4.925 -25.082 -45.522 1.00 70.54 C -ATOM 2896 O TYR A 361 -5.675 -25.993 -42.483 1.00 70.54 O -ATOM 2897 CG TYR A 361 -3.578 -25.733 -45.275 1.00 70.54 C -ATOM 2898 CD1 TYR A 361 -2.651 -25.153 -44.390 1.00 70.54 C -ATOM 2899 CD2 TYR A 361 -3.245 -26.918 -45.963 1.00 70.54 C -ATOM 2900 CE1 TYR A 361 -1.401 -25.763 -44.183 1.00 70.54 C -ATOM 2901 CE2 TYR A 361 -2.003 -27.545 -45.738 1.00 70.54 C -ATOM 2902 OH TYR A 361 0.090 -27.596 -44.550 1.00 70.54 O -ATOM 2903 CZ TYR A 361 -1.086 -26.975 -44.829 1.00 70.54 C -ATOM 2904 N GLN A 362 -7.063 -24.342 -42.989 1.00 67.30 N -ATOM 2905 CA GLN A 362 -7.412 -24.070 -41.580 1.00 67.30 C -ATOM 2906 C GLN A 362 -8.247 -25.204 -40.955 1.00 67.30 C -ATOM 2907 CB GLN A 362 -8.157 -22.731 -41.479 1.00 67.30 C -ATOM 2908 O GLN A 362 -8.033 -25.587 -39.799 1.00 67.30 O -ATOM 2909 CG GLN A 362 -7.199 -21.541 -41.625 1.00 67.30 C -ATOM 2910 CD GLN A 362 -7.916 -20.194 -41.665 1.00 67.30 C -ATOM 2911 NE2 GLN A 362 -7.216 -19.108 -41.423 1.00 67.30 N -ATOM 2912 OE1 GLN A 362 -9.104 -20.074 -41.912 1.00 67.30 O -ATOM 2913 N LEU A 363 -9.169 -25.795 -41.722 1.00 67.70 N -ATOM 2914 CA LEU A 363 -9.907 -26.993 -41.312 1.00 67.70 C -ATOM 2915 C LEU A 363 -8.963 -28.204 -41.169 1.00 67.70 C -ATOM 2916 CB LEU A 363 -11.060 -27.249 -42.305 1.00 67.70 C -ATOM 2917 O LEU A 363 -9.002 -28.875 -40.141 1.00 67.70 O -ATOM 2918 CG LEU A 363 -12.209 -26.219 -42.222 1.00 67.70 C -ATOM 2919 CD1 LEU A 363 -13.109 -26.325 -43.454 1.00 67.70 C -ATOM 2920 CD2 LEU A 363 -13.079 -26.438 -40.979 1.00 67.70 C -ATOM 2921 N HIS A 364 -8.065 -28.435 -42.132 1.00 64.74 N -ATOM 2922 CA HIS A 364 -7.142 -29.574 -42.149 1.00 64.74 C -ATOM 2923 C HIS A 364 -5.897 -29.419 -41.269 1.00 64.74 C -ATOM 2924 CB HIS A 364 -6.713 -29.912 -43.581 1.00 64.74 C -ATOM 2925 O HIS A 364 -5.397 -30.425 -40.779 1.00 64.74 O -ATOM 2926 CG HIS A 364 -7.702 -30.735 -44.366 1.00 64.74 C -ATOM 2927 CD2 HIS A 364 -7.826 -30.738 -45.730 1.00 64.74 C -ATOM 2928 ND1 HIS A 364 -8.534 -31.727 -43.890 1.00 64.74 N -ATOM 2929 CE1 HIS A 364 -9.139 -32.301 -44.935 1.00 64.74 C -ATOM 2930 NE2 HIS A 364 -8.740 -31.735 -46.084 1.00 64.74 N -ATOM 2931 N GLU A 365 -5.383 -28.221 -41.000 1.00 54.03 N -ATOM 2932 CA GLU A 365 -4.362 -28.009 -39.966 1.00 54.03 C -ATOM 2933 C GLU A 365 -4.963 -28.251 -38.592 1.00 54.03 C -ATOM 2934 CB GLU A 365 -3.714 -26.617 -40.016 1.00 54.03 C -ATOM 2935 O GLU A 365 -4.296 -28.843 -37.756 1.00 54.03 O -ATOM 2936 CG GLU A 365 -2.653 -26.555 -41.118 1.00 54.03 C -ATOM 2937 CD GLU A 365 -1.792 -25.287 -41.028 1.00 54.03 C -ATOM 2938 OE1 GLU A 365 -0.548 -25.452 -41.027 1.00 54.03 O -ATOM 2939 OE2 GLU A 365 -2.364 -24.174 -41.009 1.00 54.03 O -ATOM 2940 N THR A 366 -6.247 -27.939 -38.386 1.00 51.32 N -ATOM 2941 CA THR A 366 -6.959 -28.329 -37.161 1.00 51.32 C -ATOM 2942 C THR A 366 -7.527 -29.765 -37.184 1.00 51.32 C -ATOM 2943 CB THR A 366 -7.940 -27.260 -36.668 1.00 51.32 C -ATOM 2944 O THR A 366 -8.141 -30.199 -36.206 1.00 51.32 O -ATOM 2945 CG2 THR A 366 -7.263 -25.921 -36.388 1.00 51.32 C -ATOM 2946 OG1 THR A 366 -9.000 -27.026 -37.566 1.00 51.32 O -ATOM 2947 N GLU A 367 -7.263 -30.541 -38.244 1.00 46.98 N -ATOM 2948 CA GLU A 367 -7.367 -32.016 -38.290 1.00 46.98 C -ATOM 2949 C GLU A 367 -5.989 -32.704 -38.305 1.00 46.98 C -ATOM 2950 CB GLU A 367 -8.186 -32.485 -39.501 1.00 46.98 C -ATOM 2951 O GLU A 367 -5.882 -33.856 -37.916 1.00 46.98 O -ATOM 2952 CG GLU A 367 -9.688 -32.184 -39.373 1.00 46.98 C -ATOM 2953 CD GLU A 367 -10.487 -32.593 -40.622 1.00 46.98 C -ATOM 2954 OE1 GLU A 367 -11.723 -32.751 -40.482 1.00 46.98 O -ATOM 2955 OE2 GLU A 367 -9.875 -32.715 -41.710 1.00 46.98 O -ATOM 2956 N LYS A 368 -4.896 -32.010 -38.640 1.00 44.81 N -ATOM 2957 CA LYS A 368 -3.520 -32.400 -38.275 1.00 44.81 C -ATOM 2958 C LYS A 368 -3.148 -31.930 -36.875 1.00 44.81 C -ATOM 2959 CB LYS A 368 -2.513 -31.938 -39.328 1.00 44.81 C -ATOM 2960 O LYS A 368 -2.238 -32.489 -36.275 1.00 44.81 O -ATOM 2961 CG LYS A 368 -2.583 -32.857 -40.552 1.00 44.81 C -ATOM 2962 CD LYS A 368 -1.576 -32.403 -41.607 1.00 44.81 C -ATOM 2963 CE LYS A 368 -1.679 -33.311 -42.833 1.00 44.81 C -ATOM 2964 NZ LYS A 368 -0.931 -32.734 -43.975 1.00 44.81 N -ATOM 2965 N GLU A 369 -3.964 -31.070 -36.274 1.00 44.46 N -ATOM 2966 CA GLU A 369 -4.231 -31.101 -34.848 1.00 44.46 C -ATOM 2967 C GLU A 369 -4.861 -32.429 -34.414 1.00 44.46 C -ATOM 2968 CB GLU A 369 -5.111 -29.945 -34.337 1.00 44.46 C -ATOM 2969 O GLU A 369 -5.029 -32.572 -33.223 1.00 44.46 O -ATOM 2970 CG GLU A 369 -4.439 -28.576 -34.177 1.00 44.46 C -ATOM 2971 CD GLU A 369 -5.206 -27.755 -33.120 1.00 44.46 C -ATOM 2972 OE1 GLU A 369 -4.564 -27.299 -32.145 1.00 44.46 O -ATOM 2973 OE2 GLU A 369 -6.456 -27.672 -33.225 1.00 44.46 O -ATOM 2974 N ASP A 370 -5.086 -33.465 -35.233 1.00 42.23 N -ATOM 2975 CA ASP A 370 -5.113 -34.831 -34.690 1.00 42.23 C -ATOM 2976 C ASP A 370 -3.733 -35.277 -34.183 1.00 42.23 C -ATOM 2977 CB ASP A 370 -5.824 -35.882 -35.567 1.00 42.23 C -ATOM 2978 O ASP A 370 -3.676 -36.235 -33.439 1.00 42.23 O -ATOM 2979 CG ASP A 370 -7.368 -35.820 -35.519 1.00 42.23 C -ATOM 2980 OD1 ASP A 370 -7.940 -35.114 -34.646 1.00 42.23 O -ATOM 2981 OD2 ASP A 370 -7.996 -36.574 -36.291 1.00 42.23 O -ATOM 2982 N LEU A 371 -2.638 -34.527 -34.365 1.00 41.39 N -ATOM 2983 CA LEU A 371 -1.473 -34.618 -33.470 1.00 41.39 C -ATOM 2984 C LEU A 371 -1.632 -33.809 -32.175 1.00 41.39 C -ATOM 2985 CB LEU A 371 -0.169 -34.270 -34.211 1.00 41.39 C -ATOM 2986 O LEU A 371 -1.001 -34.166 -31.198 1.00 41.39 O -ATOM 2987 CG LEU A 371 0.528 -35.526 -34.763 1.00 41.39 C -ATOM 2988 CD1 LEU A 371 1.568 -35.134 -35.811 1.00 41.39 C -ATOM 2989 CD2 LEU A 371 1.252 -36.305 -33.656 1.00 41.39 C -ATOM 2990 N ILE A 372 -2.518 -32.809 -32.101 1.00 45.99 N -ATOM 2991 CA ILE A 372 -2.910 -32.059 -30.879 1.00 45.99 C -ATOM 2992 C ILE A 372 -4.230 -32.596 -30.271 1.00 45.99 C -ATOM 2993 CB ILE A 372 -2.843 -30.525 -31.130 1.00 45.99 C -ATOM 2994 O ILE A 372 -4.670 -32.175 -29.207 1.00 45.99 O -ATOM 2995 CG1 ILE A 372 -1.378 -30.164 -31.496 1.00 45.99 C -ATOM 2996 CG2 ILE A 372 -3.324 -29.682 -29.930 1.00 45.99 C -ATOM 2997 CD1 ILE A 372 -1.058 -28.673 -31.663 1.00 45.99 C -ATOM 2998 N ARG A 373 -4.812 -33.640 -30.868 1.00 43.82 N -ATOM 2999 CA ARG A 373 -6.049 -34.343 -30.498 1.00 43.82 C -ATOM 3000 C ARG A 373 -5.831 -35.849 -30.423 1.00 43.82 C -ATOM 3001 CB ARG A 373 -7.169 -33.969 -31.477 1.00 43.82 C -ATOM 3002 O ARG A 373 -6.555 -36.496 -29.684 1.00 43.82 O -ATOM 3003 CG ARG A 373 -8.593 -34.050 -30.922 1.00 43.82 C -ATOM 3004 CD ARG A 373 -9.535 -33.828 -32.110 1.00 43.82 C -ATOM 3005 NE ARG A 373 -10.916 -33.503 -31.709 1.00 43.82 N -ATOM 3006 NH1 ARG A 373 -11.727 -33.507 -33.851 1.00 43.82 N -ATOM 3007 NH2 ARG A 373 -13.081 -32.941 -32.160 1.00 43.82 N -ATOM 3008 CZ ARG A 373 -11.901 -33.319 -32.571 1.00 43.82 C -ATOM 3009 N GLU A 374 -4.746 -36.374 -30.988 1.00 42.49 N -ATOM 3010 CA GLU A 374 -3.928 -37.447 -30.416 1.00 42.49 C -ATOM 3011 C GLU A 374 -2.844 -36.922 -29.469 1.00 42.49 C -ATOM 3012 CB GLU A 374 -3.261 -38.394 -31.431 1.00 42.49 C -ATOM 3013 O GLU A 374 -2.319 -37.739 -28.742 1.00 42.49 O -ATOM 3014 CG GLU A 374 -4.200 -39.226 -32.313 1.00 42.49 C -ATOM 3015 CD GLU A 374 -3.441 -40.460 -32.832 1.00 42.49 C -ATOM 3016 OE1 GLU A 374 -3.895 -41.587 -32.513 1.00 42.49 O -ATOM 3017 OE2 GLU A 374 -2.345 -40.291 -33.415 1.00 42.49 O -ATOM 3018 N GLU A 375 -2.531 -35.626 -29.328 1.00 45.71 N -ATOM 3019 CA GLU A 375 -1.889 -35.132 -28.089 1.00 45.71 C -ATOM 3020 C GLU A 375 -2.891 -34.590 -27.082 1.00 45.71 C -ATOM 3021 CB GLU A 375 -0.713 -34.151 -28.230 1.00 45.71 C -ATOM 3022 O GLU A 375 -2.577 -34.653 -25.907 1.00 45.71 O -ATOM 3023 CG GLU A 375 0.645 -34.810 -28.522 1.00 45.71 C -ATOM 3024 CD GLU A 375 1.737 -33.911 -27.942 1.00 45.71 C -ATOM 3025 OE1 GLU A 375 2.046 -34.089 -26.737 1.00 45.71 O -ATOM 3026 OE2 GLU A 375 2.162 -32.936 -28.587 1.00 45.71 O -ATOM 3027 N ARG A 376 -4.119 -34.185 -27.425 1.00 48.09 N -ATOM 3028 CA ARG A 376 -5.181 -34.117 -26.409 1.00 48.09 C -ATOM 3029 C ARG A 376 -5.646 -35.520 -26.078 1.00 48.09 C -ATOM 3030 CB ARG A 376 -6.300 -33.102 -26.680 1.00 48.09 C -ATOM 3031 O ARG A 376 -5.560 -35.835 -24.915 1.00 48.09 O -ATOM 3032 CG ARG A 376 -5.816 -31.675 -26.366 1.00 48.09 C -ATOM 3033 CD ARG A 376 -6.798 -30.634 -26.914 1.00 48.09 C -ATOM 3034 NE ARG A 376 -6.255 -29.264 -26.814 1.00 48.09 N -ATOM 3035 NH1 ARG A 376 -8.015 -28.179 -27.814 1.00 48.09 N -ATOM 3036 NH2 ARG A 376 -6.171 -27.038 -27.312 1.00 48.09 N -ATOM 3037 CZ ARG A 376 -6.816 -28.171 -27.304 1.00 48.09 C -ATOM 3038 N SER A 377 -5.878 -36.440 -27.018 1.00 51.28 N -ATOM 3039 CA SER A 377 -6.170 -37.843 -26.666 1.00 51.28 C -ATOM 3040 C SER A 377 -4.964 -38.731 -26.327 1.00 51.28 C -ATOM 3041 CB SER A 377 -7.191 -38.535 -27.574 1.00 51.28 C -ATOM 3042 O SER A 377 -5.190 -39.792 -25.770 1.00 51.28 O -ATOM 3043 OG SER A 377 -6.611 -38.990 -28.771 1.00 51.28 O -ATOM 3044 N ARG A 378 -3.692 -38.319 -26.477 1.00 52.73 N -ATOM 3045 CA ARG A 378 -2.559 -38.908 -25.714 1.00 52.73 C -ATOM 3046 C ARG A 378 -2.232 -38.128 -24.455 1.00 52.73 C -ATOM 3047 CB ARG A 378 -1.261 -39.187 -26.505 1.00 52.73 C -ATOM 3048 O ARG A 378 -1.756 -38.767 -23.544 1.00 52.73 O -ATOM 3049 CG ARG A 378 -1.403 -40.292 -27.571 1.00 52.73 C -ATOM 3050 CD ARG A 378 -0.220 -40.312 -28.552 1.00 52.73 C -ATOM 3051 NE ARG A 378 1.015 -40.870 -27.954 1.00 52.73 N -ATOM 3052 NH1 ARG A 378 2.378 -40.516 -29.768 1.00 52.73 N -ATOM 3053 NH2 ARG A 378 3.197 -41.543 -27.963 1.00 52.73 N -ATOM 3054 CZ ARG A 378 2.187 -40.972 -28.562 1.00 52.73 C -ATOM 3055 N ARG A 379 -2.538 -36.840 -24.283 1.00 52.85 N -ATOM 3056 CA ARG A 379 -2.519 -36.190 -22.949 1.00 52.85 C -ATOM 3057 C ARG A 379 -3.827 -36.411 -22.182 1.00 52.85 C -ATOM 3058 CB ARG A 379 -2.113 -34.701 -23.000 1.00 52.85 C -ATOM 3059 O ARG A 379 -3.884 -36.033 -21.026 1.00 52.85 O -ATOM 3060 CG ARG A 379 -0.705 -34.446 -23.589 1.00 52.85 C -ATOM 3061 CD ARG A 379 -0.505 -32.955 -23.916 1.00 52.85 C -ATOM 3062 NE ARG A 379 0.722 -32.708 -24.700 1.00 52.85 N -ATOM 3063 NH1 ARG A 379 0.939 -30.428 -24.417 1.00 52.85 N -ATOM 3064 NH2 ARG A 379 2.288 -31.517 -25.815 1.00 52.85 N -ATOM 3065 CZ ARG A 379 1.310 -31.553 -24.964 1.00 52.85 C -ATOM 3066 N GLU A 380 -4.813 -37.086 -22.769 1.00 51.20 N -ATOM 3067 CA GLU A 380 -6.041 -37.622 -22.167 1.00 51.20 C -ATOM 3068 C GLU A 380 -6.005 -39.145 -22.128 1.00 51.20 C -ATOM 3069 CB GLU A 380 -7.349 -37.135 -22.818 1.00 51.20 C -ATOM 3070 O GLU A 380 -6.563 -39.663 -21.189 1.00 51.20 O -ATOM 3071 CG GLU A 380 -7.633 -35.640 -22.595 1.00 51.20 C -ATOM 3072 CD GLU A 380 -8.762 -35.098 -23.492 1.00 51.20 C -ATOM 3073 OE1 GLU A 380 -9.508 -34.226 -22.991 1.00 51.20 O -ATOM 3074 OE2 GLU A 380 -8.826 -35.488 -24.682 1.00 51.20 O -ATOM 3075 N ARG A 381 -5.255 -39.872 -22.977 1.00 56.67 N -ATOM 3076 CA ARG A 381 -4.847 -41.270 -22.694 1.00 56.67 C -ATOM 3077 C ARG A 381 -3.593 -41.380 -21.828 1.00 56.67 C -ATOM 3078 CB ARG A 381 -4.682 -42.138 -23.953 1.00 56.67 C -ATOM 3079 O ARG A 381 -3.343 -42.460 -21.335 1.00 56.67 O -ATOM 3080 CG ARG A 381 -5.997 -42.491 -24.671 1.00 56.67 C -ATOM 3081 CD ARG A 381 -5.638 -43.169 -26.003 1.00 56.67 C -ATOM 3082 NE ARG A 381 -6.788 -43.275 -26.920 1.00 56.67 N -ATOM 3083 NH1 ARG A 381 -5.588 -43.709 -28.840 1.00 56.67 N -ATOM 3084 NH2 ARG A 381 -7.773 -43.343 -28.979 1.00 56.67 N -ATOM 3085 CZ ARG A 381 -6.712 -43.448 -28.232 1.00 56.67 C -ATOM 3086 N VAL A 382 -2.832 -40.305 -21.604 1.00 52.54 N -ATOM 3087 CA VAL A 382 -1.748 -40.199 -20.596 1.00 52.54 C -ATOM 3088 C VAL A 382 -2.132 -39.221 -19.479 1.00 52.54 C -ATOM 3089 CB VAL A 382 -0.345 -39.907 -21.206 1.00 52.54 C -ATOM 3090 O VAL A 382 -1.428 -39.152 -18.482 1.00 52.54 O -ATOM 3091 CG1 VAL A 382 0.823 -39.916 -20.207 1.00 52.54 C -ATOM 3092 CG2 VAL A 382 0.031 -40.954 -22.270 1.00 52.54 C -ATOM 3093 N ARG A 383 -3.285 -38.530 -19.552 1.00 48.62 N -ATOM 3094 CA ARG A 383 -4.031 -38.197 -18.322 1.00 48.62 C -ATOM 3095 C ARG A 383 -4.901 -39.354 -17.883 1.00 48.62 C -ATOM 3096 CB ARG A 383 -4.884 -36.924 -18.363 1.00 48.62 C -ATOM 3097 O ARG A 383 -4.907 -39.561 -16.698 1.00 48.62 O -ATOM 3098 CG ARG A 383 -4.108 -35.645 -18.030 1.00 48.62 C -ATOM 3099 CD ARG A 383 -5.005 -34.443 -18.354 1.00 48.62 C -ATOM 3100 NE ARG A 383 -4.639 -33.245 -17.577 1.00 48.62 N -ATOM 3101 NH1 ARG A 383 -6.093 -31.805 -18.616 1.00 48.62 N -ATOM 3102 NH2 ARG A 383 -4.931 -31.109 -16.841 1.00 48.62 N -ATOM 3103 CZ ARG A 383 -5.217 -32.062 -17.684 1.00 48.62 C -ATOM 3104 N GLN A 384 -5.545 -40.133 -18.753 1.00 50.43 N -ATOM 3105 CA GLN A 384 -6.207 -41.374 -18.336 1.00 50.43 C -ATOM 3106 C GLN A 384 -5.146 -42.369 -17.896 1.00 50.43 C -ATOM 3107 CB GLN A 384 -7.198 -41.949 -19.359 1.00 50.43 C -ATOM 3108 O GLN A 384 -5.125 -42.631 -16.718 1.00 50.43 O -ATOM 3109 CG GLN A 384 -8.499 -41.123 -19.372 1.00 50.43 C -ATOM 3110 CD GLN A 384 -9.401 -41.385 -20.577 1.00 50.43 C -ATOM 3111 NE2 GLN A 384 -10.697 -41.223 -20.417 1.00 50.43 N -ATOM 3112 OE1 GLN A 384 -8.989 -41.703 -21.684 1.00 50.43 O -ATOM 3113 N SER A 385 -4.136 -42.757 -18.686 1.00 50.21 N -ATOM 3114 CA SER A 385 -3.143 -43.712 -18.160 1.00 50.21 C -ATOM 3115 C SER A 385 -2.328 -43.198 -16.971 1.00 50.21 C -ATOM 3116 CB SER A 385 -2.193 -44.288 -19.219 1.00 50.21 C -ATOM 3117 O SER A 385 -1.845 -44.036 -16.227 1.00 50.21 O -ATOM 3118 OG SER A 385 -1.041 -43.477 -19.413 1.00 50.21 O -ATOM 3119 N ARG A 386 -2.142 -41.877 -16.767 1.00 48.16 N -ATOM 3120 CA ARG A 386 -1.578 -41.380 -15.494 1.00 48.16 C -ATOM 3121 C ARG A 386 -2.608 -41.295 -14.388 1.00 48.16 C -ATOM 3122 CB ARG A 386 -0.835 -40.045 -15.577 1.00 48.16 C -ATOM 3123 O ARG A 386 -2.250 -41.623 -13.282 1.00 48.16 O -ATOM 3124 CG ARG A 386 0.555 -40.213 -16.194 1.00 48.16 C -ATOM 3125 CD ARG A 386 1.273 -38.862 -16.231 1.00 48.16 C -ATOM 3126 NE ARG A 386 2.726 -39.037 -16.412 1.00 48.16 N -ATOM 3127 NH1 ARG A 386 3.203 -36.976 -17.294 1.00 48.16 N -ATOM 3128 NH2 ARG A 386 4.864 -38.412 -16.880 1.00 48.16 N -ATOM 3129 CZ ARG A 386 3.588 -38.145 -16.860 1.00 48.16 C -ATOM 3130 N MET A 387 -3.855 -40.916 -14.642 1.00 41.55 N -ATOM 3131 CA MET A 387 -4.911 -41.019 -13.637 1.00 41.55 C -ATOM 3132 C MET A 387 -5.067 -42.483 -13.241 1.00 41.55 C -ATOM 3133 CB MET A 387 -6.236 -40.391 -14.104 1.00 41.55 C -ATOM 3134 O MET A 387 -4.992 -42.752 -12.067 1.00 41.55 O -ATOM 3135 CG MET A 387 -6.155 -38.853 -14.066 1.00 41.55 C -ATOM 3136 SD MET A 387 -7.419 -37.939 -15.008 1.00 41.55 S -ATOM 3137 CE MET A 387 -8.914 -38.485 -14.139 1.00 41.55 C -ATOM 3138 N ASP A 388 -5.133 -43.426 -14.173 1.00 46.26 N -ATOM 3139 CA ASP A 388 -5.193 -44.866 -13.937 1.00 46.26 C -ATOM 3140 C ASP A 388 -3.948 -45.375 -13.175 1.00 46.26 C -ATOM 3141 CB ASP A 388 -5.398 -45.613 -15.275 1.00 46.26 C -ATOM 3142 O ASP A 388 -4.119 -46.084 -12.190 1.00 46.26 O -ATOM 3143 CG ASP A 388 -6.625 -45.184 -16.112 1.00 46.26 C -ATOM 3144 OD1 ASP A 388 -7.619 -44.684 -15.538 1.00 46.26 O -ATOM 3145 OD2 ASP A 388 -6.549 -45.334 -17.358 1.00 46.26 O -ATOM 3146 N THR A 389 -2.705 -44.979 -13.515 1.00 43.62 N -ATOM 3147 CA THR A 389 -1.521 -45.431 -12.736 1.00 43.62 C -ATOM 3148 C THR A 389 -1.267 -44.667 -11.431 1.00 43.62 C -ATOM 3149 CB THR A 389 -0.215 -45.483 -13.543 1.00 43.62 C -ATOM 3150 O THR A 389 -0.696 -45.231 -10.497 1.00 43.62 O -ATOM 3151 CG2 THR A 389 -0.257 -46.562 -14.624 1.00 43.62 C -ATOM 3152 OG1 THR A 389 0.130 -44.238 -14.119 1.00 43.62 O -ATOM 3153 N ASP A 390 -1.682 -43.404 -11.334 1.00 41.41 N -ATOM 3154 CA ASP A 390 -1.651 -42.621 -10.093 1.00 41.41 C -ATOM 3155 C ASP A 390 -2.815 -43.074 -9.170 1.00 41.41 C -ATOM 3156 CB ASP A 390 -1.667 -41.090 -10.372 1.00 41.41 C -ATOM 3157 O ASP A 390 -2.658 -43.093 -7.954 1.00 41.41 O -ATOM 3158 CG ASP A 390 -0.502 -40.499 -11.217 1.00 41.41 C -ATOM 3159 OD1 ASP A 390 0.570 -41.137 -11.351 1.00 41.41 O -ATOM 3160 OD2 ASP A 390 -0.658 -39.358 -11.731 1.00 41.41 O -ATOM 3161 N LEU A 391 -3.946 -43.547 -9.720 1.00 43.37 N -ATOM 3162 CA LEU A 391 -5.051 -44.214 -9.006 1.00 43.37 C -ATOM 3163 C LEU A 391 -4.621 -45.596 -8.496 1.00 43.37 C -ATOM 3164 CB LEU A 391 -6.309 -44.355 -9.901 1.00 43.37 C -ATOM 3165 O LEU A 391 -4.853 -45.896 -7.330 1.00 43.37 O -ATOM 3166 CG LEU A 391 -7.166 -43.082 -10.078 1.00 43.37 C -ATOM 3167 CD1 LEU A 391 -8.131 -43.227 -11.263 1.00 43.37 C -ATOM 3168 CD2 LEU A 391 -8.017 -42.802 -8.839 1.00 43.37 C -ATOM 3169 N GLU A 392 -3.929 -46.405 -9.309 1.00 43.71 N -ATOM 3170 CA GLU A 392 -3.352 -47.695 -8.880 1.00 43.71 C -ATOM 3171 C GLU A 392 -2.209 -47.553 -7.848 1.00 43.71 C -ATOM 3172 CB GLU A 392 -2.882 -48.523 -10.099 1.00 43.71 C -ATOM 3173 O GLU A 392 -1.729 -48.557 -7.320 1.00 43.71 O -ATOM 3174 CG GLU A 392 -4.027 -49.203 -10.874 1.00 43.71 C -ATOM 3175 CD GLU A 392 -3.544 -50.145 -12.001 1.00 43.71 C -ATOM 3176 OE1 GLU A 392 -4.368 -50.976 -12.455 1.00 43.71 O -ATOM 3177 OE2 GLU A 392 -2.357 -50.072 -12.404 1.00 43.71 O -ATOM 3178 N THR A 393 -1.764 -46.329 -7.523 1.00 41.83 N -ATOM 3179 CA THR A 393 -0.745 -46.079 -6.481 1.00 41.83 C -ATOM 3180 C THR A 393 -1.166 -45.106 -5.371 1.00 41.83 C -ATOM 3181 CB THR A 393 0.618 -45.706 -7.084 1.00 41.83 C -ATOM 3182 O THR A 393 -0.443 -44.978 -4.381 1.00 41.83 O -ATOM 3183 CG2 THR A 393 1.264 -46.885 -7.811 1.00 41.83 C -ATOM 3184 OG1 THR A 393 0.527 -44.650 -8.008 1.00 41.83 O -ATOM 3185 N MET A 394 -2.360 -44.511 -5.452 1.00 32.00 N -ATOM 3186 CA MET A 394 -3.029 -43.782 -4.362 1.00 32.00 C -ATOM 3187 C MET A 394 -4.227 -44.563 -3.792 1.00 32.00 C -ATOM 3188 CB MET A 394 -3.388 -42.348 -4.786 1.00 32.00 C -ATOM 3189 O MET A 394 -5.227 -43.978 -3.376 1.00 32.00 O -ATOM 3190 CG MET A 394 -2.135 -41.487 -4.995 1.00 32.00 C -ATOM 3191 SD MET A 394 -2.426 -39.694 -5.110 1.00 32.00 S -ATOM 3192 CE MET A 394 -3.021 -39.336 -3.433 1.00 32.00 C -ATOM 3193 N ASP A 395 -4.116 -45.892 -3.747 1.00 33.67 N -ATOM 3194 CA ASP A 395 -5.148 -46.824 -3.273 1.00 33.67 C -ATOM 3195 C ASP A 395 -5.284 -46.813 -1.730 1.00 33.67 C -ATOM 3196 CB ASP A 395 -4.876 -48.213 -3.888 1.00 33.67 C -ATOM 3197 O ASP A 395 -5.017 -47.800 -1.044 1.00 33.67 O -ATOM 3198 CG ASP A 395 -6.093 -49.152 -3.894 1.00 33.67 C -ATOM 3199 OD1 ASP A 395 -7.235 -48.669 -3.689 1.00 33.67 O -ATOM 3200 OD2 ASP A 395 -5.877 -50.363 -4.137 1.00 33.67 O -ATOM 3201 N LEU A 396 -5.611 -45.635 -1.175 1.00 29.65 N -ATOM 3202 CA LEU A 396 -5.955 -45.394 0.233 1.00 29.65 C -ATOM 3203 C LEU A 396 -6.623 -44.013 0.481 1.00 29.65 C -ATOM 3204 CB LEU A 396 -4.727 -45.676 1.145 1.00 29.65 C -ATOM 3205 O LEU A 396 -6.325 -43.364 1.475 1.00 29.65 O -ATOM 3206 CG LEU A 396 -4.942 -46.888 2.076 1.00 29.65 C -ATOM 3207 CD1 LEU A 396 -3.632 -47.230 2.791 1.00 29.65 C -ATOM 3208 CD2 LEU A 396 -6.009 -46.643 3.148 1.00 29.65 C -ATOM 3209 N ASP A 397 -7.515 -43.560 -0.413 1.00 31.33 N -ATOM 3210 CA ASP A 397 -8.755 -42.833 -0.047 1.00 31.33 C -ATOM 3211 C ASP A 397 -9.663 -42.626 -1.282 1.00 31.33 C -ATOM 3212 CB ASP A 397 -8.498 -41.484 0.673 1.00 31.33 C -ATOM 3213 O ASP A 397 -9.270 -42.041 -2.291 1.00 31.33 O -ATOM 3214 CG ASP A 397 -8.591 -41.560 2.213 1.00 31.33 C -ATOM 3215 OD1 ASP A 397 -9.230 -42.510 2.731 1.00 31.33 O -ATOM 3216 OD2 ASP A 397 -8.117 -40.602 2.868 1.00 31.33 O -ATOM 3217 N GLN A 398 -10.896 -43.139 -1.220 1.00 29.61 N -ATOM 3218 CA GLN A 398 -11.817 -43.260 -2.362 1.00 29.61 C -ATOM 3219 C GLN A 398 -12.914 -42.177 -2.329 1.00 29.61 C -ATOM 3220 CB GLN A 398 -12.441 -44.671 -2.358 1.00 29.61 C -ATOM 3221 O GLN A 398 -13.432 -41.866 -1.259 1.00 29.61 O -ATOM 3222 CG GLN A 398 -11.404 -45.800 -2.531 1.00 29.61 C -ATOM 3223 CD GLN A 398 -11.974 -47.207 -2.343 1.00 29.61 C -ATOM 3224 NE2 GLN A 398 -11.186 -48.230 -2.595 1.00 29.61 N -ATOM 3225 OE1 GLN A 398 -13.114 -47.425 -1.960 1.00 29.61 O -ATOM 3226 N GLY A 399 -13.331 -41.643 -3.489 1.00 26.60 N -ATOM 3227 CA GLY A 399 -14.497 -40.733 -3.554 1.00 26.60 C -ATOM 3228 C GLY A 399 -14.569 -39.711 -4.700 1.00 26.60 C -ATOM 3229 O GLY A 399 -15.438 -38.844 -4.681 1.00 26.60 O -ATOM 3230 N GLY A 400 -13.678 -39.764 -5.695 1.00 30.43 N -ATOM 3231 CA GLY A 400 -13.622 -38.796 -6.803 1.00 30.43 C -ATOM 3232 C GLY A 400 -14.670 -38.983 -7.911 1.00 30.43 C -ATOM 3233 O GLY A 400 -14.305 -38.938 -9.084 1.00 30.43 O -ATOM 3234 N GLU A 401 -15.942 -39.226 -7.581 1.00 33.45 N -ATOM 3235 CA GLU A 401 -16.994 -39.376 -8.598 1.00 33.45 C -ATOM 3236 C GLU A 401 -17.191 -38.095 -9.427 1.00 33.45 C -ATOM 3237 CB GLU A 401 -18.339 -39.817 -7.994 1.00 33.45 C -ATOM 3238 O GLU A 401 -17.051 -36.967 -8.942 1.00 33.45 O -ATOM 3239 CG GLU A 401 -18.319 -41.258 -7.459 1.00 33.45 C -ATOM 3240 CD GLU A 401 -19.734 -41.828 -7.248 1.00 33.45 C -ATOM 3241 OE1 GLU A 401 -19.893 -43.054 -7.449 1.00 33.45 O -ATOM 3242 OE2 GLU A 401 -20.650 -41.038 -6.926 1.00 33.45 O -ATOM 3243 N ALA A 402 -17.575 -38.263 -10.697 1.00 40.65 N -ATOM 3244 CA ALA A 402 -18.042 -37.157 -11.523 1.00 40.65 C -ATOM 3245 C ALA A 402 -19.362 -36.632 -10.935 1.00 40.65 C -ATOM 3246 CB ALA A 402 -18.178 -37.639 -12.974 1.00 40.65 C -ATOM 3247 O ALA A 402 -20.405 -37.244 -11.154 1.00 40.65 O -ATOM 3248 N LEU A 403 -19.267 -35.536 -10.163 1.00 53.97 N -ATOM 3249 CA LEU A 403 -20.315 -34.978 -9.294 1.00 53.97 C -ATOM 3250 C LEU A 403 -21.735 -35.259 -9.798 1.00 53.97 C -ATOM 3251 CB LEU A 403 -20.129 -33.453 -9.151 1.00 53.97 C -ATOM 3252 O LEU A 403 -22.113 -34.790 -10.878 1.00 53.97 O -ATOM 3253 CG LEU A 403 -18.912 -33.011 -8.321 1.00 53.97 C -ATOM 3254 CD1 LEU A 403 -18.763 -31.489 -8.424 1.00 53.97 C -ATOM 3255 CD2 LEU A 403 -19.059 -33.367 -6.841 1.00 53.97 C -ATOM 3256 N ALA A 404 -22.500 -35.986 -8.978 1.00 58.25 N -ATOM 3257 CA ALA A 404 -23.868 -36.395 -9.266 1.00 58.25 C -ATOM 3258 C ALA A 404 -24.716 -35.216 -9.791 1.00 58.25 C -ATOM 3259 CB ALA A 404 -24.464 -37.014 -7.995 1.00 58.25 C -ATOM 3260 O ALA A 404 -24.500 -34.067 -9.383 1.00 58.25 O -ATOM 3261 N PRO A 405 -25.658 -35.464 -10.725 1.00 66.11 N -ATOM 3262 CA PRO A 405 -26.373 -34.408 -11.435 1.00 66.11 C -ATOM 3263 C PRO A 405 -27.172 -33.524 -10.469 1.00 66.11 C -ATOM 3264 CB PRO A 405 -27.246 -35.126 -12.475 1.00 66.11 C -ATOM 3265 O PRO A 405 -28.279 -33.869 -10.065 1.00 66.11 O -ATOM 3266 CG PRO A 405 -27.426 -36.528 -11.893 1.00 66.11 C -ATOM 3267 CD PRO A 405 -26.089 -36.771 -11.199 1.00 66.11 C -ATOM 3268 N ARG A 406 -26.578 -32.371 -10.131 1.00 79.26 N -ATOM 3269 CA ARG A 406 -27.076 -31.403 -9.143 1.00 79.26 C -ATOM 3270 C ARG A 406 -28.536 -31.045 -9.409 1.00 79.26 C -ATOM 3271 CB ARG A 406 -26.220 -30.125 -9.134 1.00 79.26 C -ATOM 3272 O ARG A 406 -28.867 -30.587 -10.511 1.00 79.26 O -ATOM 3273 CG ARG A 406 -24.713 -30.360 -8.949 1.00 79.26 C -ATOM 3274 CD ARG A 406 -23.950 -29.025 -8.961 1.00 79.26 C -ATOM 3275 NE ARG A 406 -22.500 -29.245 -9.164 1.00 79.26 N -ATOM 3276 NH1 ARG A 406 -22.183 -27.961 -11.053 1.00 79.26 N -ATOM 3277 NH2 ARG A 406 -20.543 -29.270 -10.342 1.00 79.26 N -ATOM 3278 CZ ARG A 406 -21.755 -28.824 -10.176 1.00 79.26 C -ATOM 3279 N GLN A 407 -29.374 -31.217 -8.397 1.00 85.79 N -ATOM 3280 CA GLN A 407 -30.790 -30.894 -8.441 1.00 85.79 C -ATOM 3281 C GLN A 407 -30.999 -29.395 -8.187 1.00 85.79 C -ATOM 3282 CB GLN A 407 -31.555 -31.809 -7.467 1.00 85.79 C -ATOM 3283 O GLN A 407 -30.305 -28.773 -7.385 1.00 85.79 O -ATOM 3284 CG GLN A 407 -33.069 -31.552 -7.523 1.00 85.79 C -ATOM 3285 CD GLN A 407 -33.933 -32.590 -6.812 1.00 85.79 C -ATOM 3286 NE2 GLN A 407 -35.195 -32.288 -6.606 1.00 85.79 N -ATOM 3287 OE1 GLN A 407 -33.532 -33.684 -6.458 1.00 85.79 O -ATOM 3288 N VAL A 408 -31.974 -28.811 -8.884 1.00 90.20 N -ATOM 3289 CA VAL A 408 -32.482 -27.469 -8.573 1.00 90.20 C -ATOM 3290 C VAL A 408 -33.628 -27.621 -7.579 1.00 90.20 C -ATOM 3291 CB VAL A 408 -32.908 -26.697 -9.835 1.00 90.20 C -ATOM 3292 O VAL A 408 -34.524 -28.446 -7.776 1.00 90.20 O -ATOM 3293 CG1 VAL A 408 -33.207 -25.230 -9.503 1.00 90.20 C -ATOM 3294 CG2 VAL A 408 -31.800 -26.721 -10.900 1.00 90.20 C -ATOM 3295 N LEU A 409 -33.565 -26.859 -6.494 1.00 90.29 N -ATOM 3296 CA LEU A 409 -34.569 -26.808 -5.438 1.00 90.29 C -ATOM 3297 C LEU A 409 -35.429 -25.549 -5.613 1.00 90.29 C -ATOM 3298 CB LEU A 409 -33.848 -26.836 -4.073 1.00 90.29 C -ATOM 3299 O LEU A 409 -35.016 -24.606 -6.285 1.00 90.29 O -ATOM 3300 CG LEU A 409 -32.912 -28.046 -3.857 1.00 90.29 C -ATOM 3301 CD1 LEU A 409 -32.150 -27.888 -2.540 1.00 90.29 C -ATOM 3302 CD2 LEU A 409 -33.678 -29.371 -3.817 1.00 90.29 C -ATOM 3303 N ASP A 410 -36.594 -25.507 -4.973 1.00 90.48 N -ATOM 3304 CA ASP A 410 -37.224 -24.226 -4.646 1.00 90.48 C -ATOM 3305 C ASP A 410 -36.710 -23.791 -3.263 1.00 90.48 C -ATOM 3306 CB ASP A 410 -38.754 -24.326 -4.737 1.00 90.48 C -ATOM 3307 O ASP A 410 -36.590 -24.624 -2.359 1.00 90.48 O -ATOM 3308 CG ASP A 410 -39.390 -22.940 -4.899 1.00 90.48 C -ATOM 3309 OD1 ASP A 410 -38.924 -22.010 -4.198 1.00 90.48 O -ATOM 3310 OD2 ASP A 410 -40.279 -22.814 -5.770 1.00 90.48 O -ATOM 3311 N LEU A 411 -36.333 -22.518 -3.116 1.00 90.30 N -ATOM 3312 CA LEU A 411 -35.868 -21.971 -1.840 1.00 90.30 C -ATOM 3313 C LEU A 411 -37.010 -21.349 -1.030 1.00 90.30 C -ATOM 3314 CB LEU A 411 -34.715 -20.966 -2.044 1.00 90.30 C -ATOM 3315 O LEU A 411 -36.925 -21.371 0.194 1.00 90.30 O -ATOM 3316 CG LEU A 411 -33.427 -21.529 -2.677 1.00 90.30 C -ATOM 3317 CD1 LEU A 411 -32.330 -20.460 -2.656 1.00 90.30 C -ATOM 3318 CD2 LEU A 411 -32.870 -22.762 -1.955 1.00 90.30 C -ATOM 3319 N GLU A 412 -38.077 -20.843 -1.659 1.00 86.52 N -ATOM 3320 CA GLU A 412 -39.195 -20.204 -0.944 1.00 86.52 C -ATOM 3321 C GLU A 412 -40.000 -21.249 -0.149 1.00 86.52 C -ATOM 3322 CB GLU A 412 -40.091 -19.431 -1.930 1.00 86.52 C -ATOM 3323 O GLU A 412 -40.294 -21.036 1.028 1.00 86.52 O -ATOM 3324 CG GLU A 412 -39.433 -18.187 -2.566 1.00 86.52 C -ATOM 3325 CD GLU A 412 -39.261 -16.988 -1.610 1.00 86.52 C -ATOM 3326 OE1 GLU A 412 -38.194 -16.331 -1.666 1.00 86.52 O -ATOM 3327 OE2 GLU A 412 -40.208 -16.671 -0.853 1.00 86.52 O -ATOM 3328 N ASP A 413 -40.228 -22.438 -0.726 1.00 87.82 N -ATOM 3329 CA ASP A 413 -40.839 -23.604 -0.051 1.00 87.82 C -ATOM 3330 C ASP A 413 -40.029 -24.105 1.173 1.00 87.82 C -ATOM 3331 CB ASP A 413 -41.002 -24.763 -1.065 1.00 87.82 C -ATOM 3332 O ASP A 413 -40.532 -24.888 1.983 1.00 87.82 O -ATOM 3333 CG ASP A 413 -42.339 -24.828 -1.828 1.00 87.82 C -ATOM 3334 OD1 ASP A 413 -43.224 -23.972 -1.606 1.00 87.82 O -ATOM 3335 OD2 ASP A 413 -42.501 -25.808 -2.594 1.00 87.82 O -ATOM 3336 N LEU A 414 -38.769 -23.672 1.324 1.00 89.33 N -ATOM 3337 CA LEU A 414 -37.865 -24.040 2.422 1.00 89.33 C -ATOM 3338 C LEU A 414 -37.699 -22.930 3.484 1.00 89.33 C -ATOM 3339 CB LEU A 414 -36.509 -24.482 1.831 1.00 89.33 C -ATOM 3340 O LEU A 414 -36.914 -23.104 4.419 1.00 89.33 O -ATOM 3341 CG LEU A 414 -36.533 -25.746 0.951 1.00 89.33 C -ATOM 3342 CD1 LEU A 414 -35.137 -25.985 0.366 1.00 89.33 C -ATOM 3343 CD2 LEU A 414 -36.914 -27.005 1.740 1.00 89.33 C -ATOM 3344 N VAL A 415 -38.407 -21.799 3.367 1.00 89.05 N -ATOM 3345 CA VAL A 415 -38.283 -20.639 4.272 1.00 89.05 C -ATOM 3346 C VAL A 415 -39.376 -20.610 5.343 1.00 89.05 C -ATOM 3347 CB VAL A 415 -38.230 -19.325 3.462 1.00 89.05 C -ATOM 3348 O VAL A 415 -40.569 -20.739 5.071 1.00 89.05 O -ATOM 3349 CG1 VAL A 415 -38.415 -18.056 4.309 1.00 89.05 C -ATOM 3350 CG2 VAL A 415 -36.858 -19.202 2.791 1.00 89.05 C -ATOM 3351 N PHE A 416 -38.986 -20.334 6.592 1.00 88.97 N -ATOM 3352 CA PHE A 416 -39.930 -20.099 7.686 1.00 88.97 C -ATOM 3353 C PHE A 416 -40.510 -18.679 7.592 1.00 88.97 C -ATOM 3354 CB PHE A 416 -39.268 -20.400 9.044 1.00 88.97 C -ATOM 3355 O PHE A 416 -40.021 -17.743 8.217 1.00 88.97 O -ATOM 3356 CG PHE A 416 -38.487 -21.702 9.082 1.00 88.97 C -ATOM 3357 CD1 PHE A 416 -39.095 -22.910 8.686 1.00 88.97 C -ATOM 3358 CD2 PHE A 416 -37.121 -21.690 9.425 1.00 88.97 C -ATOM 3359 CE1 PHE A 416 -38.327 -24.083 8.578 1.00 88.97 C -ATOM 3360 CE2 PHE A 416 -36.358 -22.863 9.327 1.00 88.97 C -ATOM 3361 CZ PHE A 416 -36.954 -24.051 8.875 1.00 88.97 C -ATOM 3362 N THR A 417 -41.589 -18.510 6.823 1.00 79.73 N -ATOM 3363 CA THR A 417 -42.231 -17.209 6.510 1.00 79.73 C -ATOM 3364 C THR A 417 -42.647 -16.352 7.722 1.00 79.73 C -ATOM 3365 CB THR A 417 -43.474 -17.432 5.633 1.00 79.73 C -ATOM 3366 O THR A 417 -42.931 -15.159 7.580 1.00 79.73 O -ATOM 3367 CG2 THR A 417 -43.151 -18.106 4.300 1.00 79.73 C -ATOM 3368 OG1 THR A 417 -44.400 -18.263 6.298 1.00 79.73 O -ATOM 3369 N GLN A 418 -42.672 -16.934 8.925 1.00 74.97 N -ATOM 3370 CA GLN A 418 -42.948 -16.257 10.197 1.00 74.97 C -ATOM 3371 C GLN A 418 -41.703 -15.634 10.868 1.00 74.97 C -ATOM 3372 CB GLN A 418 -43.675 -17.240 11.133 1.00 74.97 C -ATOM 3373 O GLN A 418 -41.862 -14.854 11.808 1.00 74.97 O -ATOM 3374 CG GLN A 418 -45.082 -17.579 10.606 1.00 74.97 C -ATOM 3375 CD GLN A 418 -45.877 -18.501 11.527 1.00 74.97 C -ATOM 3376 NE2 GLN A 418 -47.172 -18.609 11.328 1.00 74.97 N -ATOM 3377 OE1 GLN A 418 -45.369 -19.153 12.424 1.00 74.97 O -ATOM 3378 N GLY A 419 -40.484 -15.917 10.393 1.00 78.72 N -ATOM 3379 CA GLY A 419 -39.242 -15.351 10.934 1.00 78.72 C -ATOM 3380 C GLY A 419 -39.009 -15.722 12.401 1.00 78.72 C -ATOM 3381 O GLY A 419 -39.216 -16.872 12.794 1.00 78.72 O -ATOM 3382 N SER A 420 -38.658 -14.737 13.239 1.00 78.91 N -ATOM 3383 CA SER A 420 -38.493 -14.911 14.698 1.00 78.91 C -ATOM 3384 C SER A 420 -39.744 -15.395 15.439 1.00 78.91 C -ATOM 3385 CB SER A 420 -37.991 -13.622 15.376 1.00 78.91 C -ATOM 3386 O SER A 420 -39.634 -15.810 16.590 1.00 78.91 O -ATOM 3387 OG SER A 420 -38.533 -12.432 14.826 1.00 78.91 O -ATOM 3388 N HIS A 421 -40.922 -15.367 14.807 1.00 82.63 N -ATOM 3389 CA HIS A 421 -42.175 -15.867 15.386 1.00 82.63 C -ATOM 3390 C HIS A 421 -42.399 -17.375 15.143 1.00 82.63 C -ATOM 3391 CB HIS A 421 -43.330 -14.989 14.881 1.00 82.63 C -ATOM 3392 O HIS A 421 -43.414 -17.930 15.563 1.00 82.63 O -ATOM 3393 CG HIS A 421 -44.500 -14.907 15.826 1.00 82.63 C -ATOM 3394 CD2 HIS A 421 -45.639 -15.656 15.762 1.00 82.63 C -ATOM 3395 ND1 HIS A 421 -44.629 -13.970 16.853 1.00 82.63 N -ATOM 3396 CE1 HIS A 421 -45.841 -14.182 17.386 1.00 82.63 C -ATOM 3397 NE2 HIS A 421 -46.472 -15.181 16.751 1.00 82.63 N -ATOM 3398 N PHE A 422 -41.470 -18.060 14.462 1.00 82.08 N -ATOM 3399 CA PHE A 422 -41.592 -19.476 14.109 1.00 82.08 C -ATOM 3400 C PHE A 422 -41.493 -20.409 15.332 1.00 82.08 C -ATOM 3401 CB PHE A 422 -40.562 -19.833 13.029 1.00 82.08 C -ATOM 3402 O PHE A 422 -40.423 -20.851 15.752 1.00 82.08 O -ATOM 3403 CG PHE A 422 -40.575 -21.304 12.653 1.00 82.08 C -ATOM 3404 CD1 PHE A 422 -39.469 -22.119 12.957 1.00 82.08 C -ATOM 3405 CD2 PHE A 422 -41.704 -21.867 12.029 1.00 82.08 C -ATOM 3406 CE1 PHE A 422 -39.486 -23.484 12.630 1.00 82.08 C -ATOM 3407 CE2 PHE A 422 -41.722 -23.236 11.703 1.00 82.08 C -ATOM 3408 CZ PHE A 422 -40.610 -24.045 12.001 1.00 82.08 C -ATOM 3409 N MET A 423 -42.649 -20.773 15.889 1.00 82.09 N -ATOM 3410 CA MET A 423 -42.750 -21.664 17.045 1.00 82.09 C -ATOM 3411 C MET A 423 -42.559 -23.148 16.666 1.00 82.09 C -ATOM 3412 CB MET A 423 -44.064 -21.374 17.786 1.00 82.09 C -ATOM 3413 O MET A 423 -43.516 -23.923 16.581 1.00 82.09 O -ATOM 3414 CG MET A 423 -44.096 -22.100 19.132 1.00 82.09 C -ATOM 3415 SD MET A 423 -45.525 -21.714 20.174 1.00 82.09 S -ATOM 3416 CE MET A 423 -45.232 -22.974 21.431 1.00 82.09 C -ATOM 3417 N ALA A 424 -41.303 -23.569 16.485 1.00 78.96 N -ATOM 3418 CA ALA A 424 -40.933 -24.958 16.179 1.00 78.96 C -ATOM 3419 C ALA A 424 -41.466 -25.984 17.212 1.00 78.96 C -ATOM 3420 CB ALA A 424 -39.402 -25.018 16.091 1.00 78.96 C -ATOM 3421 O ALA A 424 -41.834 -27.114 16.867 1.00 78.96 O -ATOM 3422 N ASN A 425 -41.550 -25.604 18.493 1.00 81.54 N -ATOM 3423 CA ASN A 425 -42.047 -26.457 19.571 1.00 81.54 C -ATOM 3424 C ASN A 425 -43.588 -26.445 19.646 1.00 81.54 C -ATOM 3425 CB ASN A 425 -41.366 -26.057 20.900 1.00 81.54 C -ATOM 3426 O ASN A 425 -44.194 -25.539 20.200 1.00 81.54 O -ATOM 3427 CG ASN A 425 -41.715 -24.654 21.387 1.00 81.54 C -ATOM 3428 ND2 ASN A 425 -42.303 -24.521 22.557 1.00 81.54 N -ATOM 3429 OD1 ASN A 425 -41.497 -23.669 20.701 1.00 81.54 O -ATOM 3430 N LYS A 426 -44.268 -27.510 19.200 1.00 76.78 N -ATOM 3431 CA LYS A 426 -45.755 -27.582 19.196 1.00 76.78 C -ATOM 3432 C LYS A 426 -46.436 -27.603 20.586 1.00 76.78 C -ATOM 3433 CB LYS A 426 -46.231 -28.748 18.304 1.00 76.78 C -ATOM 3434 O LYS A 426 -47.652 -27.774 20.667 1.00 76.78 O -ATOM 3435 CG LYS A 426 -45.786 -28.551 16.846 1.00 76.78 C -ATOM 3436 CD LYS A 426 -46.357 -29.605 15.885 1.00 76.78 C -ATOM 3437 CE LYS A 426 -45.833 -29.270 14.480 1.00 76.78 C -ATOM 3438 NZ LYS A 426 -46.333 -30.192 13.428 1.00 76.78 N -ATOM 3439 N ARG A 427 -45.684 -27.482 21.688 1.00 81.13 N -ATOM 3440 CA ARG A 427 -46.174 -27.476 23.080 1.00 81.13 C -ATOM 3441 C ARG A 427 -45.317 -26.560 23.958 1.00 81.13 C -ATOM 3442 CB ARG A 427 -46.164 -28.901 23.671 1.00 81.13 C -ATOM 3443 O ARG A 427 -44.103 -26.509 23.783 1.00 81.13 O -ATOM 3444 CG ARG A 427 -47.199 -29.836 23.027 1.00 81.13 C -ATOM 3445 CD ARG A 427 -47.221 -31.203 23.719 1.00 81.13 C -ATOM 3446 NE ARG A 427 -48.302 -32.050 23.181 1.00 81.13 N -ATOM 3447 NH1 ARG A 427 -47.843 -33.948 24.390 1.00 81.13 N -ATOM 3448 NH2 ARG A 427 -49.584 -33.923 22.994 1.00 81.13 N -ATOM 3449 CZ ARG A 427 -48.570 -33.299 23.523 1.00 81.13 C -ATOM 3450 N CYS A 428 -45.955 -25.928 24.943 1.00 81.99 N -ATOM 3451 CA CYS A 428 -45.309 -25.190 26.029 1.00 81.99 C -ATOM 3452 C CYS A 428 -45.659 -25.838 27.379 1.00 81.99 C -ATOM 3453 CB CYS A 428 -45.765 -23.726 25.979 1.00 81.99 C -ATOM 3454 O CYS A 428 -46.822 -26.150 27.645 1.00 81.99 O -ATOM 3455 SG CYS A 428 -44.863 -22.728 27.203 1.00 81.99 S -ATOM 3456 N GLN A 429 -44.660 -26.008 28.238 1.00 83.79 N -ATOM 3457 CA GLN A 429 -44.760 -26.484 29.612 1.00 83.79 C -ATOM 3458 C GLN A 429 -44.584 -25.295 30.569 1.00 83.79 C -ATOM 3459 CB GLN A 429 -43.716 -27.597 29.801 1.00 83.79 C -ATOM 3460 O GLN A 429 -43.691 -24.470 30.386 1.00 83.79 O -ATOM 3461 CG GLN A 429 -43.849 -28.355 31.130 1.00 83.79 C -ATOM 3462 CD GLN A 429 -43.019 -29.641 31.167 1.00 83.79 C -ATOM 3463 NE2 GLN A 429 -43.116 -30.417 32.223 1.00 83.79 N -ATOM 3464 OE1 GLN A 429 -42.294 -30.001 30.257 1.00 83.79 O -ATOM 3465 N LEU A 430 -45.463 -25.172 31.565 1.00 83.81 N -ATOM 3466 CA LEU A 430 -45.458 -24.044 32.505 1.00 83.81 C -ATOM 3467 C LEU A 430 -44.654 -24.379 33.775 1.00 83.81 C -ATOM 3468 CB LEU A 430 -46.901 -23.642 32.857 1.00 83.81 C -ATOM 3469 O LEU A 430 -44.712 -25.528 34.217 1.00 83.81 O -ATOM 3470 CG LEU A 430 -47.765 -23.187 31.668 1.00 83.81 C -ATOM 3471 CD1 LEU A 430 -49.177 -22.840 32.146 1.00 83.81 C -ATOM 3472 CD2 LEU A 430 -47.189 -21.951 30.983 1.00 83.81 C -ATOM 3473 N PRO A 431 -43.956 -23.407 34.396 1.00 84.29 N -ATOM 3474 CA PRO A 431 -43.311 -23.599 35.697 1.00 84.29 C -ATOM 3475 C PRO A 431 -44.291 -23.973 36.819 1.00 84.29 C -ATOM 3476 CB PRO A 431 -42.600 -22.277 36.009 1.00 84.29 C -ATOM 3477 O PRO A 431 -45.463 -23.580 36.797 1.00 84.29 O -ATOM 3478 CG PRO A 431 -42.348 -21.680 34.627 1.00 84.29 C -ATOM 3479 CD PRO A 431 -43.594 -22.103 33.853 1.00 84.29 C -ATOM 3480 N ASP A 432 -43.798 -24.676 37.840 1.00 82.94 N -ATOM 3481 CA ASP A 432 -44.598 -25.090 38.997 1.00 82.94 C -ATOM 3482 C ASP A 432 -45.283 -23.903 39.693 1.00 82.94 C -ATOM 3483 CB ASP A 432 -43.734 -25.844 40.020 1.00 82.94 C -ATOM 3484 O ASP A 432 -44.670 -22.873 39.977 1.00 82.94 O -ATOM 3485 CG ASP A 432 -43.325 -27.243 39.561 1.00 82.94 C -ATOM 3486 OD1 ASP A 432 -44.175 -27.920 38.942 1.00 82.94 O -ATOM 3487 OD2 ASP A 432 -42.178 -27.625 39.877 1.00 82.94 O -ATOM 3488 N GLY A 433 -46.573 -24.065 39.998 1.00 86.72 N -ATOM 3489 CA GLY A 433 -47.408 -23.024 40.607 1.00 86.72 C -ATOM 3490 C GLY A 433 -48.039 -22.035 39.618 1.00 86.72 C -ATOM 3491 O GLY A 433 -48.798 -21.170 40.054 1.00 86.72 O -ATOM 3492 N SER A 434 -47.783 -22.165 38.312 1.00 90.19 N -ATOM 3493 CA SER A 434 -48.496 -21.392 37.284 1.00 90.19 C -ATOM 3494 C SER A 434 -49.980 -21.767 37.218 1.00 90.19 C -ATOM 3495 CB SER A 434 -47.887 -21.593 35.895 1.00 90.19 C -ATOM 3496 O SER A 434 -50.340 -22.936 37.370 1.00 90.19 O -ATOM 3497 OG SER A 434 -46.503 -21.324 35.895 1.00 90.19 O -ATOM 3498 N PHE A 435 -50.856 -20.799 36.938 1.00 92.33 N -ATOM 3499 CA PHE A 435 -52.301 -21.028 36.819 1.00 92.33 C -ATOM 3500 C PHE A 435 -52.949 -20.161 35.730 1.00 92.33 C -ATOM 3501 CB PHE A 435 -52.981 -20.843 38.189 1.00 92.33 C -ATOM 3502 O PHE A 435 -52.442 -19.103 35.363 1.00 92.33 O -ATOM 3503 CG PHE A 435 -52.855 -19.457 38.795 1.00 92.33 C -ATOM 3504 CD1 PHE A 435 -51.870 -19.192 39.765 1.00 92.33 C -ATOM 3505 CD2 PHE A 435 -53.692 -18.415 38.352 1.00 92.33 C -ATOM 3506 CE1 PHE A 435 -51.717 -17.893 40.283 1.00 92.33 C -ATOM 3507 CE2 PHE A 435 -53.522 -17.113 38.852 1.00 92.33 C -ATOM 3508 CZ PHE A 435 -52.539 -16.851 39.823 1.00 92.33 C -ATOM 3509 N ARG A 436 -54.109 -20.602 35.228 1.00 91.86 N -ATOM 3510 CA ARG A 436 -54.925 -19.883 34.235 1.00 91.86 C -ATOM 3511 C ARG A 436 -56.203 -19.339 34.885 1.00 91.86 C -ATOM 3512 CB ARG A 436 -55.237 -20.797 33.031 1.00 91.86 C -ATOM 3513 O ARG A 436 -56.782 -20.004 35.744 1.00 91.86 O -ATOM 3514 CG ARG A 436 -53.980 -21.321 32.308 1.00 91.86 C -ATOM 3515 CD ARG A 436 -54.353 -22.179 31.090 1.00 91.86 C -ATOM 3516 NE ARG A 436 -53.202 -22.410 30.188 1.00 91.86 N -ATOM 3517 NH1 ARG A 436 -54.106 -21.565 28.230 1.00 91.86 N -ATOM 3518 NH2 ARG A 436 -52.136 -22.573 28.179 1.00 91.86 N -ATOM 3519 CZ ARG A 436 -53.161 -22.177 28.881 1.00 91.86 C -ATOM 3520 N ARG A 437 -56.657 -18.151 34.481 1.00 91.08 N -ATOM 3521 CA ARG A 437 -57.927 -17.525 34.890 1.00 91.08 C -ATOM 3522 C ARG A 437 -58.656 -16.993 33.661 1.00 91.08 C -ATOM 3523 CB ARG A 437 -57.695 -16.365 35.871 1.00 91.08 C -ATOM 3524 O ARG A 437 -58.259 -15.989 33.078 1.00 91.08 O -ATOM 3525 CG ARG A 437 -57.155 -16.778 37.241 1.00 91.08 C -ATOM 3526 CD ARG A 437 -56.989 -15.515 38.092 1.00 91.08 C -ATOM 3527 NE ARG A 437 -56.460 -15.819 39.434 1.00 91.08 N -ATOM 3528 NH1 ARG A 437 -55.714 -13.701 39.913 1.00 91.08 N -ATOM 3529 NH2 ARG A 437 -55.327 -15.362 41.355 1.00 91.08 N -ATOM 3530 CZ ARG A 437 -55.846 -14.960 40.229 1.00 91.08 C -ATOM 3531 N GLN A 438 -59.758 -17.635 33.294 1.00 89.21 N -ATOM 3532 CA GLN A 438 -60.620 -17.142 32.225 1.00 89.21 C -ATOM 3533 C GLN A 438 -61.493 -15.986 32.743 1.00 89.21 C -ATOM 3534 CB GLN A 438 -61.428 -18.320 31.666 1.00 89.21 C -ATOM 3535 O GLN A 438 -62.102 -16.091 33.809 1.00 89.21 O -ATOM 3536 CG GLN A 438 -61.930 -18.055 30.241 1.00 89.21 C -ATOM 3537 CD GLN A 438 -62.594 -19.291 29.637 1.00 89.21 C -ATOM 3538 NE2 GLN A 438 -62.528 -19.470 28.338 1.00 89.21 N -ATOM 3539 OE1 GLN A 438 -63.185 -20.116 30.314 1.00 89.21 O -ATOM 3540 N ARG A 439 -61.554 -14.881 31.997 1.00 88.63 N -ATOM 3541 CA ARG A 439 -62.393 -13.703 32.266 1.00 88.63 C -ATOM 3542 C ARG A 439 -63.265 -13.390 31.040 1.00 88.63 C -ATOM 3543 CB ARG A 439 -61.495 -12.515 32.674 1.00 88.63 C -ATOM 3544 O ARG A 439 -63.181 -14.038 29.996 1.00 88.63 O -ATOM 3545 CG ARG A 439 -61.025 -12.543 34.145 1.00 88.63 C -ATOM 3546 CD ARG A 439 -60.202 -11.269 34.387 1.00 88.63 C -ATOM 3547 NE ARG A 439 -59.857 -10.980 35.797 1.00 88.63 N -ATOM 3548 NH1 ARG A 439 -60.314 -8.715 35.745 1.00 88.63 N -ATOM 3549 NH2 ARG A 439 -59.255 -9.530 37.472 1.00 88.63 N -ATOM 3550 CZ ARG A 439 -59.822 -9.763 36.329 1.00 88.63 C -ATOM 3551 N LYS A 440 -64.161 -12.406 31.157 1.00 86.40 N -ATOM 3552 CA LYS A 440 -65.055 -12.012 30.059 1.00 86.40 C -ATOM 3553 C LYS A 440 -64.259 -11.299 28.957 1.00 86.40 C -ATOM 3554 CB LYS A 440 -66.201 -11.151 30.615 1.00 86.40 C -ATOM 3555 O LYS A 440 -63.904 -10.139 29.111 1.00 86.40 O -ATOM 3556 CG LYS A 440 -67.237 -10.816 29.531 1.00 86.40 C -ATOM 3557 CD LYS A 440 -68.297 -9.854 30.078 1.00 86.40 C -ATOM 3558 CE LYS A 440 -69.242 -9.425 28.951 1.00 86.40 C -ATOM 3559 NZ LYS A 440 -70.116 -8.307 29.383 1.00 86.40 N -ATOM 3560 N GLY A 441 -64.027 -11.991 27.841 1.00 84.60 N -ATOM 3561 CA GLY A 441 -63.332 -11.453 26.664 1.00 84.60 C -ATOM 3562 C GLY A 441 -61.807 -11.609 26.674 1.00 84.60 C -ATOM 3563 O GLY A 441 -61.163 -11.134 25.742 1.00 84.60 O -ATOM 3564 N TYR A 442 -61.223 -12.263 27.686 1.00 91.25 N -ATOM 3565 CA TYR A 442 -59.786 -12.556 27.751 1.00 91.25 C -ATOM 3566 C TYR A 442 -59.450 -13.700 28.721 1.00 91.25 C -ATOM 3567 CB TYR A 442 -59.003 -11.285 28.124 1.00 91.25 C -ATOM 3568 O TYR A 442 -60.223 -14.017 29.625 1.00 91.25 O -ATOM 3569 CG TYR A 442 -59.322 -10.640 29.460 1.00 91.25 C -ATOM 3570 CD1 TYR A 442 -60.391 -9.728 29.566 1.00 91.25 C -ATOM 3571 CD2 TYR A 442 -58.467 -10.844 30.559 1.00 91.25 C -ATOM 3572 CE1 TYR A 442 -60.575 -8.992 30.750 1.00 91.25 C -ATOM 3573 CE2 TYR A 442 -58.598 -10.052 31.716 1.00 91.25 C -ATOM 3574 OH TYR A 442 -59.810 -8.341 32.913 1.00 91.25 O -ATOM 3575 CZ TYR A 442 -59.656 -9.120 31.810 1.00 91.25 C -ATOM 3576 N GLU A 443 -58.278 -14.309 28.554 1.00 92.15 N -ATOM 3577 CA GLU A 443 -57.692 -15.272 29.494 1.00 92.15 C -ATOM 3578 C GLU A 443 -56.412 -14.695 30.111 1.00 92.15 C -ATOM 3579 CB GLU A 443 -57.434 -16.608 28.774 1.00 92.15 C -ATOM 3580 O GLU A 443 -55.528 -14.245 29.384 1.00 92.15 O -ATOM 3581 CG GLU A 443 -56.925 -17.697 29.734 1.00 92.15 C -ATOM 3582 CD GLU A 443 -56.695 -19.046 29.039 1.00 92.15 C -ATOM 3583 OE1 GLU A 443 -55.712 -19.736 29.398 1.00 92.15 O -ATOM 3584 OE2 GLU A 443 -57.513 -19.423 28.176 1.00 92.15 O -ATOM 3585 N GLU A 444 -56.298 -14.719 31.443 1.00 92.66 N -ATOM 3586 CA GLU A 444 -55.038 -14.458 32.144 1.00 92.66 C -ATOM 3587 C GLU A 444 -54.281 -15.776 32.400 1.00 92.66 C -ATOM 3588 CB GLU A 444 -55.241 -13.745 33.494 1.00 92.66 C -ATOM 3589 O GLU A 444 -54.870 -16.749 32.878 1.00 92.66 O -ATOM 3590 CG GLU A 444 -56.022 -12.417 33.518 1.00 92.66 C -ATOM 3591 CD GLU A 444 -56.052 -11.797 34.937 1.00 92.66 C -ATOM 3592 OE1 GLU A 444 -56.120 -10.553 35.068 1.00 92.66 O -ATOM 3593 OE2 GLU A 444 -56.015 -12.556 35.940 1.00 92.66 O -ATOM 3594 N VAL A 445 -52.963 -15.796 32.198 1.00 93.61 N -ATOM 3595 CA VAL A 445 -52.065 -16.871 32.649 1.00 93.61 C -ATOM 3596 C VAL A 445 -50.990 -16.268 33.543 1.00 93.61 C -ATOM 3597 CB VAL A 445 -51.452 -17.667 31.480 1.00 93.61 C -ATOM 3598 O VAL A 445 -50.281 -15.352 33.140 1.00 93.61 O -ATOM 3599 CG1 VAL A 445 -50.657 -18.876 31.998 1.00 93.61 C -ATOM 3600 CG2 VAL A 445 -52.552 -18.158 30.529 1.00 93.61 C -ATOM 3601 N HIS A 446 -50.884 -16.775 34.767 1.00 92.82 N -ATOM 3602 CA HIS A 446 -49.976 -16.284 35.801 1.00 92.82 C -ATOM 3603 C HIS A 446 -48.864 -17.311 36.019 1.00 92.82 C -ATOM 3604 CB HIS A 446 -50.762 -16.050 37.098 1.00 92.82 C -ATOM 3605 O HIS A 446 -49.156 -18.496 36.194 1.00 92.82 O -ATOM 3606 CG HIS A 446 -51.781 -14.928 37.068 1.00 92.82 C -ATOM 3607 CD2 HIS A 446 -52.887 -14.835 36.270 1.00 92.82 C -ATOM 3608 ND1 HIS A 446 -51.757 -13.819 37.913 1.00 92.82 N -ATOM 3609 CE1 HIS A 446 -52.786 -13.045 37.550 1.00 92.82 C -ATOM 3610 NE2 HIS A 446 -53.510 -13.647 36.594 1.00 92.82 N -ATOM 3611 N VAL A 447 -47.610 -16.861 36.038 1.00 91.98 N -ATOM 3612 CA VAL A 447 -46.408 -17.671 36.296 1.00 91.98 C -ATOM 3613 C VAL A 447 -45.658 -17.059 37.489 1.00 91.98 C -ATOM 3614 CB VAL A 447 -45.495 -17.741 35.056 1.00 91.98 C -ATOM 3615 O VAL A 447 -45.284 -15.883 37.428 1.00 91.98 O -ATOM 3616 CG1 VAL A 447 -44.246 -18.592 35.307 1.00 91.98 C -ATOM 3617 CG2 VAL A 447 -46.222 -18.300 33.823 1.00 91.98 C -ATOM 3618 N PRO A 448 -45.441 -17.805 38.588 1.00 90.82 N -ATOM 3619 CA PRO A 448 -44.840 -17.264 39.804 1.00 90.82 C -ATOM 3620 C PRO A 448 -43.341 -16.983 39.646 1.00 90.82 C -ATOM 3621 CB PRO A 448 -45.107 -18.314 40.886 1.00 90.82 C -ATOM 3622 O PRO A 448 -42.638 -17.648 38.884 1.00 90.82 O -ATOM 3623 CG PRO A 448 -45.133 -19.620 40.096 1.00 90.82 C -ATOM 3624 CD PRO A 448 -45.787 -19.207 38.780 1.00 90.82 C -ATOM 3625 N ALA A 449 -42.829 -16.038 40.437 1.00 88.95 N -ATOM 3626 CA ALA A 449 -41.405 -15.726 40.465 1.00 88.95 C -ATOM 3627 C ALA A 449 -40.549 -16.932 40.910 1.00 88.95 C -ATOM 3628 CB ALA A 449 -41.191 -14.497 41.355 1.00 88.95 C -ATOM 3629 O ALA A 449 -40.740 -17.494 41.993 1.00 88.95 O -ATOM 3630 N LEU A 450 -39.568 -17.310 40.081 1.00 87.79 N -ATOM 3631 CA LEU A 450 -38.657 -18.422 40.366 1.00 87.79 C -ATOM 3632 C LEU A 450 -37.764 -18.133 41.580 1.00 87.79 C -ATOM 3633 CB LEU A 450 -37.791 -18.752 39.137 1.00 87.79 C -ATOM 3634 O LEU A 450 -37.227 -17.037 41.742 1.00 87.79 O -ATOM 3635 CG LEU A 450 -38.561 -19.239 37.896 1.00 87.79 C -ATOM 3636 CD1 LEU A 450 -37.555 -19.507 36.778 1.00 87.79 C -ATOM 3637 CD2 LEU A 450 -39.347 -20.527 38.146 1.00 87.79 C -ATOM 3638 N LYS A 451 -37.549 -19.152 42.417 1.00 84.30 N -ATOM 3639 CA LYS A 451 -36.649 -19.069 43.576 1.00 84.30 C -ATOM 3640 C LYS A 451 -35.187 -19.159 43.110 1.00 84.30 C -ATOM 3641 CB LYS A 451 -36.974 -20.179 44.585 1.00 84.30 C -ATOM 3642 O LYS A 451 -34.866 -20.115 42.402 1.00 84.30 O -ATOM 3643 CG LYS A 451 -38.375 -20.004 45.189 1.00 84.30 C -ATOM 3644 CD LYS A 451 -38.738 -21.175 46.107 1.00 84.30 C -ATOM 3645 CE LYS A 451 -40.175 -20.989 46.605 1.00 84.30 C -ATOM 3646 NZ LYS A 451 -40.661 -22.183 47.339 1.00 84.30 N -ATOM 3647 N PRO A 452 -34.289 -18.244 43.524 1.00 83.30 N -ATOM 3648 CA PRO A 452 -32.867 -18.354 43.213 1.00 83.30 C -ATOM 3649 C PRO A 452 -32.260 -19.661 43.733 1.00 83.30 C -ATOM 3650 CB PRO A 452 -32.200 -17.126 43.845 1.00 83.30 C -ATOM 3651 O PRO A 452 -32.513 -20.059 44.874 1.00 83.30 O -ATOM 3652 CG PRO A 452 -33.335 -16.105 43.905 1.00 83.30 C -ATOM 3653 CD PRO A 452 -34.557 -16.976 44.187 1.00 83.30 C -ATOM 3654 N LYS A 453 -31.427 -20.321 42.920 1.00 84.75 N -ATOM 3655 CA LYS A 453 -30.689 -21.520 43.350 1.00 84.75 C -ATOM 3656 C LYS A 453 -29.739 -21.189 44.514 1.00 84.75 C -ATOM 3657 CB LYS A 453 -29.924 -22.131 42.162 1.00 84.75 C -ATOM 3658 O LYS A 453 -29.095 -20.136 44.472 1.00 84.75 O -ATOM 3659 CG LYS A 453 -30.873 -22.905 41.236 1.00 84.75 C -ATOM 3660 CD LYS A 453 -30.162 -23.404 39.972 1.00 84.75 C -ATOM 3661 CE LYS A 453 -31.160 -24.187 39.113 1.00 84.75 C -ATOM 3662 NZ LYS A 453 -30.544 -24.731 37.881 1.00 84.75 N -ATOM 3663 N PRO A 454 -29.572 -22.074 45.517 1.00 83.59 N -ATOM 3664 CA PRO A 454 -28.587 -21.880 46.584 1.00 83.59 C -ATOM 3665 C PRO A 454 -27.160 -21.789 46.020 1.00 83.59 C -ATOM 3666 CB PRO A 454 -28.760 -23.080 47.523 1.00 83.59 C -ATOM 3667 O PRO A 454 -26.901 -22.224 44.895 1.00 83.59 O -ATOM 3668 CG PRO A 454 -29.295 -24.173 46.599 1.00 83.59 C -ATOM 3669 CD PRO A 454 -30.180 -23.393 45.628 1.00 83.59 C -ATOM 3670 N PHE A 455 -26.231 -21.213 46.786 1.00 84.54 N -ATOM 3671 CA PHE A 455 -24.801 -21.259 46.458 1.00 84.54 C -ATOM 3672 C PHE A 455 -24.273 -22.698 46.569 1.00 84.54 C -ATOM 3673 CB PHE A 455 -24.012 -20.272 47.333 1.00 84.54 C -ATOM 3674 O PHE A 455 -24.654 -23.430 47.482 1.00 84.54 O -ATOM 3675 CG PHE A 455 -24.065 -18.831 46.845 1.00 84.54 C -ATOM 3676 CD1 PHE A 455 -23.015 -18.322 46.057 1.00 84.54 C -ATOM 3677 CD2 PHE A 455 -25.140 -17.988 47.185 1.00 84.54 C -ATOM 3678 CE1 PHE A 455 -23.020 -16.982 45.632 1.00 84.54 C -ATOM 3679 CE2 PHE A 455 -25.153 -16.647 46.754 1.00 84.54 C -ATOM 3680 CZ PHE A 455 -24.089 -16.141 45.986 1.00 84.54 C -ATOM 3681 N GLY A 456 -23.415 -23.101 45.628 1.00 81.77 N -ATOM 3682 CA GLY A 456 -22.654 -24.350 45.730 1.00 81.77 C -ATOM 3683 C GLY A 456 -21.584 -24.265 46.824 1.00 81.77 C -ATOM 3684 O GLY A 456 -21.190 -23.167 47.212 1.00 81.77 O -ATOM 3685 N SER A 457 -21.095 -25.410 47.307 1.00 79.54 N -ATOM 3686 CA SER A 457 -20.236 -25.511 48.503 1.00 79.54 C -ATOM 3687 C SER A 457 -18.959 -24.656 48.476 1.00 79.54 C -ATOM 3688 CB SER A 457 -19.822 -26.972 48.709 1.00 79.54 C -ATOM 3689 O SER A 457 -18.478 -24.256 49.531 1.00 79.54 O -ATOM 3690 OG SER A 457 -20.950 -27.829 48.629 1.00 79.54 O -ATOM 3691 N GLU A 458 -18.429 -24.363 47.286 1.00 80.66 N -ATOM 3692 CA GLU A 458 -17.231 -23.533 47.073 1.00 80.66 C -ATOM 3693 C GLU A 458 -17.534 -22.228 46.305 1.00 80.66 C -ATOM 3694 CB GLU A 458 -16.139 -24.367 46.378 1.00 80.66 C -ATOM 3695 O GLU A 458 -16.628 -21.477 45.948 1.00 80.66 O -ATOM 3696 CG GLU A 458 -15.725 -25.596 47.208 1.00 80.66 C -ATOM 3697 CD GLU A 458 -14.540 -26.374 46.615 1.00 80.66 C -ATOM 3698 OE1 GLU A 458 -14.144 -27.365 47.268 1.00 80.66 O -ATOM 3699 OE2 GLU A 458 -14.045 -25.986 45.532 1.00 80.66 O -ATOM 3700 N GLU A 459 -18.810 -21.922 46.038 1.00 82.75 N -ATOM 3701 CA GLU A 459 -19.197 -20.722 45.292 1.00 82.75 C -ATOM 3702 C GLU A 459 -19.217 -19.482 46.197 1.00 82.75 C -ATOM 3703 CB GLU A 459 -20.561 -20.894 44.608 1.00 82.75 C -ATOM 3704 O GLU A 459 -20.039 -19.368 47.105 1.00 82.75 O -ATOM 3705 CG GLU A 459 -20.592 -21.970 43.514 1.00 82.75 C -ATOM 3706 CD GLU A 459 -21.946 -22.022 42.787 1.00 82.75 C -ATOM 3707 OE1 GLU A 459 -22.226 -23.026 42.101 1.00 82.75 O -ATOM 3708 OE2 GLU A 459 -22.728 -21.039 42.814 1.00 82.75 O -ATOM 3709 N GLN A 460 -18.361 -18.504 45.898 1.00 86.06 N -ATOM 3710 CA GLN A 460 -18.341 -17.189 46.546 1.00 86.06 C -ATOM 3711 C GLN A 460 -18.314 -16.071 45.493 1.00 86.06 C -ATOM 3712 CB GLN A 460 -17.149 -17.087 47.517 1.00 86.06 C -ATOM 3713 O GLN A 460 -17.978 -16.304 44.331 1.00 86.06 O -ATOM 3714 CG GLN A 460 -17.224 -18.129 48.649 1.00 86.06 C -ATOM 3715 CD GLN A 460 -16.126 -17.984 49.702 1.00 86.06 C -ATOM 3716 NE2 GLN A 460 -16.039 -18.911 50.629 1.00 86.06 N -ATOM 3717 OE1 GLN A 460 -15.339 -17.049 49.729 1.00 86.06 O -ATOM 3718 N LEU A 461 -18.676 -14.847 45.890 1.00 90.62 N -ATOM 3719 CA LEU A 461 -18.522 -13.666 45.035 1.00 90.62 C -ATOM 3720 C LEU A 461 -17.061 -13.202 45.041 1.00 90.62 C -ATOM 3721 CB LEU A 461 -19.463 -12.534 45.485 1.00 90.62 C -ATOM 3722 O LEU A 461 -16.446 -13.106 46.104 1.00 90.62 O -ATOM 3723 CG LEU A 461 -20.963 -12.880 45.470 1.00 90.62 C -ATOM 3724 CD1 LEU A 461 -21.770 -11.653 45.895 1.00 90.62 C -ATOM 3725 CD2 LEU A 461 -21.455 -13.319 44.089 1.00 90.62 C -ATOM 3726 N LEU A 462 -16.508 -12.891 43.868 1.00 91.17 N -ATOM 3727 CA LEU A 462 -15.123 -12.445 43.750 1.00 91.17 C -ATOM 3728 C LEU A 462 -15.016 -10.928 44.024 1.00 91.17 C -ATOM 3729 CB LEU A 462 -14.576 -12.828 42.362 1.00 91.17 C -ATOM 3730 O LEU A 462 -15.652 -10.146 43.311 1.00 91.17 O -ATOM 3731 CG LEU A 462 -13.042 -12.710 42.276 1.00 91.17 C -ATOM 3732 CD1 LEU A 462 -12.340 -13.882 42.970 1.00 91.17 C -ATOM 3733 CD2 LEU A 462 -12.596 -12.691 40.820 1.00 91.17 C -ATOM 3734 N PRO A 463 -14.222 -10.469 45.011 1.00 93.38 N -ATOM 3735 CA PRO A 463 -13.889 -9.052 45.154 1.00 93.38 C -ATOM 3736 C PRO A 463 -12.969 -8.595 44.017 1.00 93.38 C -ATOM 3737 CB PRO A 463 -13.228 -8.921 46.528 1.00 93.38 C -ATOM 3738 O PRO A 463 -12.096 -9.349 43.583 1.00 93.38 O -ATOM 3739 CG PRO A 463 -12.558 -10.282 46.706 1.00 93.38 C -ATOM 3740 CD PRO A 463 -13.525 -11.249 46.021 1.00 93.38 C -ATOM 3741 N VAL A 464 -13.129 -7.348 43.562 1.00 92.38 N -ATOM 3742 CA VAL A 464 -12.350 -6.787 42.434 1.00 92.38 C -ATOM 3743 C VAL A 464 -10.839 -6.809 42.713 1.00 92.38 C -ATOM 3744 CB VAL A 464 -12.865 -5.372 42.090 1.00 92.38 C -ATOM 3745 O VAL A 464 -10.050 -7.076 41.812 1.00 92.38 O -ATOM 3746 CG1 VAL A 464 -11.994 -4.623 41.075 1.00 92.38 C -ATOM 3747 CG2 VAL A 464 -14.282 -5.476 41.502 1.00 92.38 C -ATOM 3748 N GLU A 465 -10.441 -6.671 43.980 1.00 91.53 N -ATOM 3749 CA GLU A 465 -9.058 -6.794 44.475 1.00 91.53 C -ATOM 3750 C GLU A 465 -8.360 -8.121 44.111 1.00 91.53 C -ATOM 3751 CB GLU A 465 -9.093 -6.701 46.010 1.00 91.53 C -ATOM 3752 O GLU A 465 -7.130 -8.177 44.087 1.00 91.53 O -ATOM 3753 CG GLU A 465 -9.628 -5.365 46.557 1.00 91.53 C -ATOM 3754 CD GLU A 465 -9.853 -5.389 48.080 1.00 91.53 C -ATOM 3755 OE1 GLU A 465 -10.395 -4.384 48.590 1.00 91.53 O -ATOM 3756 OE2 GLU A 465 -9.552 -6.427 48.716 1.00 91.53 O -ATOM 3757 N LYS A 466 -9.120 -9.194 43.833 1.00 91.69 N -ATOM 3758 CA LYS A 466 -8.592 -10.515 43.439 1.00 91.69 C -ATOM 3759 C LYS A 466 -8.491 -10.723 41.922 1.00 91.69 C -ATOM 3760 CB LYS A 466 -9.399 -11.641 44.108 1.00 91.69 C -ATOM 3761 O LYS A 466 -8.051 -11.789 41.499 1.00 91.69 O -ATOM 3762 CG LYS A 466 -9.102 -11.766 45.609 1.00 91.69 C -ATOM 3763 CD LYS A 466 -9.855 -12.970 46.192 1.00 91.69 C -ATOM 3764 CE LYS A 466 -9.625 -13.069 47.703 1.00 91.69 C -ATOM 3765 NZ LYS A 466 -10.354 -14.223 48.288 1.00 91.69 N -ATOM 3766 N LEU A 467 -8.882 -9.746 41.102 1.00 91.14 N -ATOM 3767 CA LEU A 467 -8.641 -9.781 39.654 1.00 91.14 C -ATOM 3768 C LEU A 467 -7.162 -9.486 39.331 1.00 91.14 C -ATOM 3769 CB LEU A 467 -9.587 -8.792 38.945 1.00 91.14 C -ATOM 3770 O LEU A 467 -6.483 -8.845 40.139 1.00 91.14 O -ATOM 3771 CG LEU A 467 -11.076 -9.175 39.021 1.00 91.14 C -ATOM 3772 CD1 LEU A 467 -11.927 -8.074 38.387 1.00 91.14 C -ATOM 3773 CD2 LEU A 467 -11.355 -10.479 38.269 1.00 91.14 C -ATOM 3774 N PRO A 468 -6.645 -9.896 38.154 1.00 90.46 N -ATOM 3775 CA PRO A 468 -5.312 -9.507 37.694 1.00 90.46 C -ATOM 3776 C PRO A 468 -5.132 -7.985 37.732 1.00 90.46 C -ATOM 3777 CB PRO A 468 -5.194 -10.045 36.262 1.00 90.46 C -ATOM 3778 O PRO A 468 -6.019 -7.254 37.296 1.00 90.46 O -ATOM 3779 CG PRO A 468 -6.172 -11.218 36.240 1.00 90.46 C -ATOM 3780 CD PRO A 468 -7.293 -10.732 37.155 1.00 90.46 C -ATOM 3781 N LYS A 469 -3.986 -7.497 38.233 1.00 89.65 N -ATOM 3782 CA LYS A 469 -3.763 -6.061 38.514 1.00 89.65 C -ATOM 3783 C LYS A 469 -4.105 -5.144 37.334 1.00 89.65 C -ATOM 3784 CB LYS A 469 -2.311 -5.805 38.944 1.00 89.65 C -ATOM 3785 O LYS A 469 -4.760 -4.128 37.540 1.00 89.65 O -ATOM 3786 CG LYS A 469 -1.969 -6.391 40.321 1.00 89.65 C -ATOM 3787 CD LYS A 469 -0.544 -5.976 40.712 1.00 89.65 C -ATOM 3788 CE LYS A 469 -0.173 -6.514 42.097 1.00 89.65 C -ATOM 3789 NZ LYS A 469 1.196 -6.089 42.482 1.00 89.65 N -ATOM 3790 N TYR A 470 -3.718 -5.526 36.114 1.00 89.26 N -ATOM 3791 CA TYR A 470 -3.994 -4.746 34.902 1.00 89.26 C -ATOM 3792 C TYR A 470 -5.501 -4.571 34.638 1.00 89.26 C -ATOM 3793 CB TYR A 470 -3.283 -5.387 33.695 1.00 89.26 C -ATOM 3794 O TYR A 470 -5.904 -3.548 34.104 1.00 89.26 O -ATOM 3795 CG TYR A 470 -3.871 -6.709 33.227 1.00 89.26 C -ATOM 3796 CD1 TYR A 470 -3.280 -7.937 33.590 1.00 89.26 C -ATOM 3797 CD2 TYR A 470 -5.022 -6.705 32.414 1.00 89.26 C -ATOM 3798 CE1 TYR A 470 -3.851 -9.155 33.160 1.00 89.26 C -ATOM 3799 CE2 TYR A 470 -5.617 -7.917 32.028 1.00 89.26 C -ATOM 3800 OH TYR A 470 -5.622 -10.302 31.985 1.00 89.26 O -ATOM 3801 CZ TYR A 470 -5.033 -9.144 32.386 1.00 89.26 C -ATOM 3802 N ALA A 471 -6.349 -5.522 35.044 1.00 91.78 N -ATOM 3803 CA ALA A 471 -7.792 -5.509 34.799 1.00 91.78 C -ATOM 3804 C ALA A 471 -8.599 -4.756 35.877 1.00 91.78 C -ATOM 3805 CB ALA A 471 -8.258 -6.966 34.659 1.00 91.78 C -ATOM 3806 O ALA A 471 -9.790 -4.508 35.686 1.00 91.78 O -ATOM 3807 N GLN A 472 -7.987 -4.393 37.012 1.00 92.23 N -ATOM 3808 CA GLN A 472 -8.708 -3.796 38.146 1.00 92.23 C -ATOM 3809 C GLN A 472 -9.232 -2.382 37.846 1.00 92.23 C -ATOM 3810 CB GLN A 472 -7.828 -3.802 39.409 1.00 92.23 C -ATOM 3811 O GLN A 472 -10.339 -2.050 38.268 1.00 92.23 O -ATOM 3812 CG GLN A 472 -7.516 -5.229 39.893 1.00 92.23 C -ATOM 3813 CD GLN A 472 -6.748 -5.293 41.213 1.00 92.23 C -ATOM 3814 NE2 GLN A 472 -6.390 -6.474 41.665 1.00 92.23 N -ATOM 3815 OE1 GLN A 472 -6.446 -4.308 41.865 1.00 92.23 O -ATOM 3816 N ALA A 473 -8.494 -1.569 37.077 1.00 89.71 N -ATOM 3817 CA ALA A 473 -8.906 -0.201 36.739 1.00 89.71 C -ATOM 3818 C ALA A 473 -10.206 -0.162 35.908 1.00 89.71 C -ATOM 3819 CB ALA A 473 -7.743 0.513 36.039 1.00 89.71 C -ATOM 3820 O ALA A 473 -11.064 0.685 36.144 1.00 89.71 O -ATOM 3821 N GLY A 474 -10.427 -1.146 35.028 1.00 88.25 N -ATOM 3822 CA GLY A 474 -11.694 -1.328 34.310 1.00 88.25 C -ATOM 3823 C GLY A 474 -12.907 -1.651 35.201 1.00 88.25 C -ATOM 3824 O GLY A 474 -14.032 -1.717 34.703 1.00 88.25 O -ATOM 3825 N PHE A 475 -12.727 -1.846 36.512 1.00 91.73 N -ATOM 3826 CA PHE A 475 -13.783 -2.129 37.492 1.00 91.73 C -ATOM 3827 C PHE A 475 -13.867 -1.097 38.633 1.00 91.73 C -ATOM 3828 CB PHE A 475 -13.667 -3.588 37.964 1.00 91.73 C -ATOM 3829 O PHE A 475 -14.466 -1.377 39.674 1.00 91.73 O -ATOM 3830 CG PHE A 475 -14.228 -4.578 36.963 1.00 91.73 C -ATOM 3831 CD1 PHE A 475 -15.594 -4.918 37.011 1.00 91.73 C -ATOM 3832 CD2 PHE A 475 -13.404 -5.137 35.969 1.00 91.73 C -ATOM 3833 CE1 PHE A 475 -16.133 -5.814 36.071 1.00 91.73 C -ATOM 3834 CE2 PHE A 475 -13.946 -6.029 35.026 1.00 91.73 C -ATOM 3835 CZ PHE A 475 -15.310 -6.365 35.073 1.00 91.73 C -ATOM 3836 N GLU A 476 -13.354 0.120 38.427 1.00 86.49 N -ATOM 3837 CA GLU A 476 -13.582 1.237 39.351 1.00 86.49 C -ATOM 3838 C GLU A 476 -15.087 1.445 39.642 1.00 86.49 C -ATOM 3839 CB GLU A 476 -12.904 2.514 38.827 1.00 86.49 C -ATOM 3840 O GLU A 476 -15.949 1.287 38.773 1.00 86.49 O -ATOM 3841 CG GLU A 476 -12.952 3.632 39.881 1.00 86.49 C -ATOM 3842 CD GLU A 476 -12.126 4.874 39.521 1.00 86.49 C -ATOM 3843 OE1 GLU A 476 -11.828 5.632 40.472 1.00 86.49 O -ATOM 3844 OE2 GLU A 476 -11.831 5.070 38.322 1.00 86.49 O -ATOM 3845 N GLY A 477 -15.413 1.739 40.905 1.00 85.94 N -ATOM 3846 CA GLY A 477 -16.787 1.843 41.413 1.00 85.94 C -ATOM 3847 C GLY A 477 -17.433 0.514 41.843 1.00 85.94 C -ATOM 3848 O GLY A 477 -18.409 0.534 42.595 1.00 85.94 O -ATOM 3849 N PHE A 478 -16.885 -0.644 41.455 1.00 86.69 N -ATOM 3850 CA PHE A 478 -17.412 -1.962 41.830 1.00 86.69 C -ATOM 3851 C PHE A 478 -16.596 -2.594 42.969 1.00 86.69 C -ATOM 3852 CB PHE A 478 -17.488 -2.877 40.597 1.00 86.69 C -ATOM 3853 O PHE A 478 -15.373 -2.634 42.930 1.00 86.69 O -ATOM 3854 CG PHE A 478 -18.371 -2.338 39.482 1.00 86.69 C -ATOM 3855 CD1 PHE A 478 -19.744 -2.651 39.441 1.00 86.69 C -ATOM 3856 CD2 PHE A 478 -17.828 -1.478 38.509 1.00 86.69 C -ATOM 3857 CE1 PHE A 478 -20.566 -2.100 38.439 1.00 86.69 C -ATOM 3858 CE2 PHE A 478 -18.650 -0.918 37.518 1.00 86.69 C -ATOM 3859 CZ PHE A 478 -20.019 -1.230 37.479 1.00 86.69 C -ATOM 3860 N LYS A 479 -17.273 -3.138 43.992 1.00 89.29 N -ATOM 3861 CA LYS A 479 -16.609 -3.841 45.115 1.00 89.29 C -ATOM 3862 C LYS A 479 -16.410 -5.336 44.852 1.00 89.29 C -ATOM 3863 CB LYS A 479 -17.383 -3.614 46.426 1.00 89.29 C -ATOM 3864 O LYS A 479 -15.399 -5.920 45.230 1.00 89.29 O -ATOM 3865 CG LYS A 479 -17.384 -2.136 46.846 1.00 89.29 C -ATOM 3866 CD LYS A 479 -18.031 -1.936 48.223 1.00 89.29 C -ATOM 3867 CE LYS A 479 -17.958 -0.450 48.592 1.00 89.29 C -ATOM 3868 NZ LYS A 479 -18.498 -0.184 49.948 1.00 89.29 N -ATOM 3869 N THR A 480 -17.399 -5.964 44.218 1.00 91.92 N -ATOM 3870 CA THR A 480 -17.447 -7.407 43.941 1.00 91.92 C -ATOM 3871 C THR A 480 -18.092 -7.652 42.583 1.00 91.92 C -ATOM 3872 CB THR A 480 -18.236 -8.191 45.012 1.00 91.92 C -ATOM 3873 O THR A 480 -18.963 -6.888 42.162 1.00 91.92 O -ATOM 3874 CG2 THR A 480 -17.582 -8.189 46.393 1.00 91.92 C -ATOM 3875 OG1 THR A 480 -19.519 -7.638 45.195 1.00 91.92 O -ATOM 3876 N LEU A 481 -17.674 -8.721 41.911 1.00 90.73 N -ATOM 3877 CA LEU A 481 -18.363 -9.267 40.749 1.00 90.73 C -ATOM 3878 C LEU A 481 -19.667 -9.960 41.176 1.00 90.73 C -ATOM 3879 CB LEU A 481 -17.424 -10.248 40.026 1.00 90.73 C -ATOM 3880 O LEU A 481 -19.772 -10.497 42.280 1.00 90.73 O -ATOM 3881 CG LEU A 481 -16.167 -9.632 39.383 1.00 90.73 C -ATOM 3882 CD1 LEU A 481 -15.457 -10.715 38.571 1.00 90.73 C -ATOM 3883 CD2 LEU A 481 -16.483 -8.467 38.442 1.00 90.73 C -ATOM 3884 N ASN A 482 -20.664 -10.000 40.286 1.00 89.25 N -ATOM 3885 CA ASN A 482 -21.891 -10.761 40.540 1.00 89.25 C -ATOM 3886 C ASN A 482 -21.642 -12.284 40.456 1.00 89.25 C -ATOM 3887 CB ASN A 482 -23.049 -10.215 39.672 1.00 89.25 C -ATOM 3888 O ASN A 482 -20.547 -12.728 40.108 1.00 89.25 O -ATOM 3889 CG ASN A 482 -23.210 -10.799 38.274 1.00 89.25 C -ATOM 3890 ND2 ASN A 482 -24.133 -10.265 37.515 1.00 89.25 N -ATOM 3891 OD1 ASN A 482 -22.585 -11.767 37.871 1.00 89.25 O -ATOM 3892 N ARG A 483 -22.646 -13.114 40.771 1.00 90.07 N -ATOM 3893 CA ARG A 483 -22.470 -14.579 40.853 1.00 90.07 C -ATOM 3894 C ARG A 483 -22.088 -15.248 39.524 1.00 90.07 C -ATOM 3895 CB ARG A 483 -23.727 -15.210 41.473 1.00 90.07 C -ATOM 3896 O ARG A 483 -21.325 -16.207 39.544 1.00 90.07 O -ATOM 3897 CG ARG A 483 -23.528 -16.705 41.773 1.00 90.07 C -ATOM 3898 CD ARG A 483 -24.752 -17.273 42.488 1.00 90.07 C -ATOM 3899 NE ARG A 483 -24.641 -18.729 42.685 1.00 90.07 N -ATOM 3900 NH1 ARG A 483 -26.778 -19.068 43.423 1.00 90.07 N -ATOM 3901 NH2 ARG A 483 -25.414 -20.805 43.062 1.00 90.07 N -ATOM 3902 CZ ARG A 483 -25.617 -19.527 43.059 1.00 90.07 C -ATOM 3903 N ILE A 484 -22.578 -14.753 38.386 1.00 90.83 N -ATOM 3904 CA ILE A 484 -22.239 -15.291 37.055 1.00 90.83 C -ATOM 3905 C ILE A 484 -20.837 -14.831 36.642 1.00 90.83 C -ATOM 3906 CB ILE A 484 -23.350 -14.925 36.041 1.00 90.83 C -ATOM 3907 O ILE A 484 -20.000 -15.650 36.271 1.00 90.83 O -ATOM 3908 CG1 ILE A 484 -24.541 -15.880 36.294 1.00 90.83 C -ATOM 3909 CG2 ILE A 484 -22.872 -15.023 34.580 1.00 90.83 C -ATOM 3910 CD1 ILE A 484 -25.839 -15.501 35.577 1.00 90.83 C -ATOM 3911 N GLN A 485 -20.534 -13.544 36.816 1.00 92.76 N -ATOM 3912 CA GLN A 485 -19.202 -12.978 36.583 1.00 92.76 C -ATOM 3913 C GLN A 485 -18.135 -13.683 37.446 1.00 92.76 C -ATOM 3914 CB GLN A 485 -19.262 -11.474 36.890 1.00 92.76 C -ATOM 3915 O GLN A 485 -17.075 -14.037 36.942 1.00 92.76 O -ATOM 3916 CG GLN A 485 -20.141 -10.673 35.912 1.00 92.76 C -ATOM 3917 CD GLN A 485 -20.711 -9.391 36.521 1.00 92.76 C -ATOM 3918 NE2 GLN A 485 -21.672 -8.773 35.875 1.00 92.76 N -ATOM 3919 OE1 GLN A 485 -20.337 -8.913 37.582 1.00 92.76 O -ATOM 3920 N SER A 486 -18.449 -13.983 38.713 1.00 92.04 N -ATOM 3921 CA SER A 486 -17.571 -14.714 39.644 1.00 92.04 C -ATOM 3922 C SER A 486 -17.361 -16.189 39.279 1.00 92.04 C -ATOM 3923 CB SER A 486 -18.114 -14.656 41.078 1.00 92.04 C -ATOM 3924 O SER A 486 -16.405 -16.788 39.761 1.00 92.04 O -ATOM 3925 OG SER A 486 -18.274 -13.319 41.512 1.00 92.04 O -ATOM 3926 N LYS A 487 -18.212 -16.783 38.429 1.00 89.78 N -ATOM 3927 CA LYS A 487 -17.966 -18.111 37.843 1.00 89.78 C -ATOM 3928 C LYS A 487 -17.119 -18.035 36.576 1.00 89.78 C -ATOM 3929 CB LYS A 487 -19.289 -18.843 37.570 1.00 89.78 C -ATOM 3930 O LYS A 487 -16.219 -18.848 36.407 1.00 89.78 O -ATOM 3931 CG LYS A 487 -19.852 -19.464 38.853 1.00 89.78 C -ATOM 3932 CD LYS A 487 -21.038 -20.380 38.533 1.00 89.78 C -ATOM 3933 CE LYS A 487 -21.385 -21.185 39.785 1.00 89.78 C -ATOM 3934 NZ LYS A 487 -22.192 -22.395 39.496 1.00 89.78 N -ATOM 3935 N LEU A 488 -17.390 -17.062 35.705 1.00 92.23 N -ATOM 3936 CA LEU A 488 -16.739 -16.971 34.394 1.00 92.23 C -ATOM 3937 C LEU A 488 -15.387 -16.248 34.406 1.00 92.23 C -ATOM 3938 CB LEU A 488 -17.696 -16.351 33.356 1.00 92.23 C -ATOM 3939 O LEU A 488 -14.680 -16.338 33.409 1.00 92.23 O -ATOM 3940 CG LEU A 488 -18.607 -17.399 32.695 1.00 92.23 C -ATOM 3941 CD1 LEU A 488 -19.717 -17.870 33.633 1.00 92.23 C -ATOM 3942 CD2 LEU A 488 -19.258 -16.810 31.448 1.00 92.23 C -ATOM 3943 N TYR A 489 -14.998 -15.554 35.485 1.00 92.65 N -ATOM 3944 CA TYR A 489 -13.795 -14.705 35.478 1.00 92.65 C -ATOM 3945 C TYR A 489 -12.520 -15.442 35.022 1.00 92.65 C -ATOM 3946 CB TYR A 489 -13.584 -14.021 36.842 1.00 92.65 C -ATOM 3947 O TYR A 489 -11.728 -14.853 34.292 1.00 92.65 O -ATOM 3948 CG TYR A 489 -12.728 -14.799 37.825 1.00 92.65 C -ATOM 3949 CD1 TYR A 489 -13.305 -15.743 38.696 1.00 92.65 C -ATOM 3950 CD2 TYR A 489 -11.331 -14.618 37.814 1.00 92.65 C -ATOM 3951 CE1 TYR A 489 -12.488 -16.499 39.562 1.00 92.65 C -ATOM 3952 CE2 TYR A 489 -10.509 -15.392 38.650 1.00 92.65 C -ATOM 3953 OH TYR A 489 -10.268 -17.121 40.280 1.00 92.65 O -ATOM 3954 CZ TYR A 489 -11.084 -16.333 39.528 1.00 92.65 C -ATOM 3955 N ARG A 490 -12.351 -16.727 35.384 1.00 91.86 N -ATOM 3956 CA ARG A 490 -11.213 -17.550 34.933 1.00 91.86 C -ATOM 3957 C ARG A 490 -11.245 -17.775 33.427 1.00 91.86 C -ATOM 3958 CB ARG A 490 -11.143 -18.898 35.665 1.00 91.86 C -ATOM 3959 O ARG A 490 -10.300 -17.421 32.739 1.00 91.86 O -ATOM 3960 CG ARG A 490 -10.920 -18.724 37.169 1.00 91.86 C -ATOM 3961 CD ARG A 490 -10.466 -20.036 37.811 1.00 91.86 C -ATOM 3962 NE ARG A 490 -10.440 -19.907 39.278 1.00 91.86 N -ATOM 3963 NH1 ARG A 490 -10.313 -22.136 39.803 1.00 91.86 N -ATOM 3964 NH2 ARG A 490 -10.436 -20.611 41.433 1.00 91.86 N -ATOM 3965 CZ ARG A 490 -10.393 -20.885 40.160 1.00 91.86 C -ATOM 3966 N ALA A 491 -12.357 -18.274 32.894 1.00 92.98 N -ATOM 3967 CA ALA A 491 -12.509 -18.463 31.453 1.00 92.98 C -ATOM 3968 C ALA A 491 -12.391 -17.133 30.679 1.00 92.98 C -ATOM 3969 CB ALA A 491 -13.845 -19.171 31.204 1.00 92.98 C -ATOM 3970 O ALA A 491 -11.836 -17.098 29.590 1.00 92.98 O -ATOM 3971 N ALA A 492 -12.846 -16.012 31.246 1.00 93.93 N -ATOM 3972 CA ALA A 492 -12.745 -14.702 30.607 1.00 93.93 C -ATOM 3973 C ALA A 492 -11.305 -14.140 30.578 1.00 93.93 C -ATOM 3974 CB ALA A 492 -13.724 -13.751 31.305 1.00 93.93 C -ATOM 3975 O ALA A 492 -10.874 -13.649 29.534 1.00 93.93 O -ATOM 3976 N LEU A 493 -10.569 -14.208 31.699 1.00 93.86 N -ATOM 3977 CA LEU A 493 -9.266 -13.543 31.887 1.00 93.86 C -ATOM 3978 C LEU A 493 -8.043 -14.465 31.808 1.00 93.86 C -ATOM 3979 CB LEU A 493 -9.254 -12.799 33.235 1.00 93.86 C -ATOM 3980 O LEU A 493 -6.955 -13.979 31.508 1.00 93.86 O -ATOM 3981 CG LEU A 493 -10.088 -11.509 33.222 1.00 93.86 C -ATOM 3982 CD1 LEU A 493 -10.495 -11.130 34.644 1.00 93.86 C -ATOM 3983 CD2 LEU A 493 -9.311 -10.332 32.629 1.00 93.86 C -ATOM 3984 N GLU A 494 -8.183 -15.762 32.078 1.00 92.81 N -ATOM 3985 CA GLU A 494 -7.069 -16.717 32.199 1.00 92.81 C -ATOM 3986 C GLU A 494 -6.893 -17.583 30.933 1.00 92.81 C -ATOM 3987 CB GLU A 494 -7.202 -17.571 33.485 1.00 92.81 C -ATOM 3988 O GLU A 494 -5.757 -17.950 30.627 1.00 92.81 O -ATOM 3989 CG GLU A 494 -7.306 -16.723 34.776 1.00 92.81 C -ATOM 3990 CD GLU A 494 -7.613 -17.513 36.069 1.00 92.81 C -ATOM 3991 OE1 GLU A 494 -7.675 -16.867 37.144 1.00 92.81 O -ATOM 3992 OE2 GLU A 494 -7.877 -18.736 36.007 1.00 92.81 O -ATOM 3993 N THR A 495 -7.948 -17.809 30.135 1.00 92.80 N -ATOM 3994 CA THR A 495 -7.896 -18.551 28.854 1.00 92.80 C -ATOM 3995 C THR A 495 -8.309 -17.700 27.645 1.00 92.80 C -ATOM 3996 CB THR A 495 -8.744 -19.840 28.889 1.00 92.80 C -ATOM 3997 O THR A 495 -9.023 -16.710 27.790 1.00 92.80 O -ATOM 3998 CG2 THR A 495 -8.419 -20.740 30.079 1.00 92.80 C -ATOM 3999 OG1 THR A 495 -10.121 -19.566 28.955 1.00 92.80 O -ATOM 4000 N ASP A 496 -7.870 -18.100 26.444 1.00 92.19 N -ATOM 4001 CA ASP A 496 -8.316 -17.536 25.152 1.00 92.19 C -ATOM 4002 C ASP A 496 -9.444 -18.343 24.485 1.00 92.19 C -ATOM 4003 CB ASP A 496 -7.119 -17.363 24.203 1.00 92.19 C -ATOM 4004 O ASP A 496 -9.916 -17.974 23.417 1.00 92.19 O -ATOM 4005 CG ASP A 496 -6.250 -16.195 24.644 1.00 92.19 C -ATOM 4006 OD1 ASP A 496 -6.771 -15.064 24.775 1.00 92.19 O -ATOM 4007 OD2 ASP A 496 -5.070 -16.399 24.991 1.00 92.19 O -ATOM 4008 N GLU A 497 -9.922 -19.405 25.140 1.00 93.69 N -ATOM 4009 CA GLU A 497 -11.030 -20.251 24.679 1.00 93.69 C -ATOM 4010 C GLU A 497 -12.253 -19.413 24.258 1.00 93.69 C -ATOM 4011 CB GLU A 497 -11.422 -21.189 25.836 1.00 93.69 C -ATOM 4012 O GLU A 497 -12.628 -18.465 24.964 1.00 93.69 O -ATOM 4013 CG GLU A 497 -12.219 -22.429 25.406 1.00 93.69 C -ATOM 4014 CD GLU A 497 -11.305 -23.556 24.920 1.00 93.69 C -ATOM 4015 OE1 GLU A 497 -11.495 -24.037 23.789 1.00 93.69 O -ATOM 4016 OE2 GLU A 497 -10.447 -23.994 25.725 1.00 93.69 O -ATOM 4017 N ASN A 498 -12.901 -19.772 23.146 1.00 96.36 N -ATOM 4018 CA ASN A 498 -14.179 -19.177 22.748 1.00 96.36 C -ATOM 4019 C ASN A 498 -15.236 -19.450 23.825 1.00 96.36 C -ATOM 4020 CB ASN A 498 -14.616 -19.712 21.368 1.00 96.36 C -ATOM 4021 O ASN A 498 -15.282 -20.546 24.387 1.00 96.36 O -ATOM 4022 CG ASN A 498 -13.788 -19.166 20.221 1.00 96.36 C -ATOM 4023 ND2 ASN A 498 -14.048 -19.594 19.010 1.00 96.36 N -ATOM 4024 OD1 ASN A 498 -12.939 -18.307 20.383 1.00 96.36 O -ATOM 4025 N LEU A 499 -16.100 -18.472 24.113 1.00 96.44 N -ATOM 4026 CA LEU A 499 -17.111 -18.580 25.173 1.00 96.44 C -ATOM 4027 C LEU A 499 -18.533 -18.431 24.624 1.00 96.44 C -ATOM 4028 CB LEU A 499 -16.866 -17.551 26.298 1.00 96.44 C -ATOM 4029 O LEU A 499 -18.786 -17.575 23.777 1.00 96.44 O -ATOM 4030 CG LEU A 499 -15.457 -17.506 26.926 1.00 96.44 C -ATOM 4031 CD1 LEU A 499 -15.454 -16.516 28.098 1.00 96.44 C -ATOM 4032 CD2 LEU A 499 -14.988 -18.843 27.491 1.00 96.44 C -ATOM 4033 N LEU A 500 -19.484 -19.180 25.189 1.00 96.70 N -ATOM 4034 CA LEU A 500 -20.919 -18.921 25.043 1.00 96.70 C -ATOM 4035 C LEU A 500 -21.574 -18.813 26.424 1.00 96.70 C -ATOM 4036 CB LEU A 500 -21.576 -19.992 24.153 1.00 96.70 C -ATOM 4037 O LEU A 500 -21.631 -19.788 27.174 1.00 96.70 O -ATOM 4038 CG LEU A 500 -23.104 -19.826 23.997 1.00 96.70 C -ATOM 4039 CD1 LEU A 500 -23.506 -18.493 23.359 1.00 96.70 C -ATOM 4040 CD2 LEU A 500 -23.662 -20.932 23.112 1.00 96.70 C -ATOM 4041 N LEU A 501 -22.101 -17.629 26.742 1.00 95.39 N -ATOM 4042 CA LEU A 501 -22.837 -17.347 27.975 1.00 95.39 C -ATOM 4043 C LEU A 501 -24.339 -17.226 27.692 1.00 95.39 C -ATOM 4044 CB LEU A 501 -22.258 -16.073 28.621 1.00 95.39 C -ATOM 4045 O LEU A 501 -24.796 -16.195 27.203 1.00 95.39 O -ATOM 4046 CG LEU A 501 -23.038 -15.571 29.854 1.00 95.39 C -ATOM 4047 CD1 LEU A 501 -23.098 -16.611 30.973 1.00 95.39 C -ATOM 4048 CD2 LEU A 501 -22.382 -14.304 30.405 1.00 95.39 C -ATOM 4049 N CYS A 502 -25.113 -18.239 28.075 1.00 94.64 N -ATOM 4050 CA CYS A 502 -26.575 -18.179 28.099 1.00 94.64 C -ATOM 4051 C CYS A 502 -27.043 -17.781 29.505 1.00 94.64 C -ATOM 4052 CB CYS A 502 -27.148 -19.533 27.661 1.00 94.64 C -ATOM 4053 O CYS A 502 -26.862 -18.545 30.454 1.00 94.64 O -ATOM 4054 SG CYS A 502 -26.628 -19.898 25.963 1.00 94.64 S -ATOM 4055 N ALA A 503 -27.615 -16.583 29.657 1.00 91.42 N -ATOM 4056 CA ALA A 503 -28.049 -16.053 30.952 1.00 91.42 C -ATOM 4057 C ALA A 503 -29.246 -15.086 30.818 1.00 91.42 C -ATOM 4058 CB ALA A 503 -26.850 -15.360 31.618 1.00 91.42 C -ATOM 4059 O ALA A 503 -29.342 -14.370 29.816 1.00 91.42 O -ATOM 4060 N PRO A 504 -30.149 -15.014 31.817 1.00 86.16 N -ATOM 4061 CA PRO A 504 -31.361 -14.201 31.734 1.00 86.16 C -ATOM 4062 C PRO A 504 -31.061 -12.698 31.646 1.00 86.16 C -ATOM 4063 CB PRO A 504 -32.183 -14.555 32.980 1.00 86.16 C -ATOM 4064 O PRO A 504 -30.044 -12.211 32.150 1.00 86.16 O -ATOM 4065 CG PRO A 504 -31.132 -15.033 33.981 1.00 86.16 C -ATOM 4066 CD PRO A 504 -30.128 -15.741 33.079 1.00 86.16 C -ATOM 4067 N THR A 505 -31.975 -11.934 31.042 1.00 80.72 N -ATOM 4068 CA THR A 505 -31.846 -10.477 30.889 1.00 80.72 C -ATOM 4069 C THR A 505 -31.575 -9.802 32.240 1.00 80.72 C -ATOM 4070 CB THR A 505 -33.090 -9.857 30.224 1.00 80.72 C -ATOM 4071 O THR A 505 -32.213 -10.107 33.250 1.00 80.72 O -ATOM 4072 CG2 THR A 505 -32.749 -8.541 29.530 1.00 80.72 C -ATOM 4073 OG1 THR A 505 -33.615 -10.719 29.245 1.00 80.72 O -ATOM 4074 N GLY A 506 -30.584 -8.906 32.277 1.00 76.10 N -ATOM 4075 CA GLY A 506 -30.106 -8.264 33.508 1.00 76.10 C -ATOM 4076 C GLY A 506 -29.011 -9.024 34.277 1.00 76.10 C -ATOM 4077 O GLY A 506 -28.411 -8.444 35.178 1.00 76.10 O -ATOM 4078 N ALA A 507 -28.650 -10.261 33.907 1.00 82.73 N -ATOM 4079 CA ALA A 507 -27.598 -11.052 34.573 1.00 82.73 C -ATOM 4080 C ALA A 507 -26.161 -10.470 34.499 1.00 82.73 C -ATOM 4081 CB ALA A 507 -27.637 -12.473 34.004 1.00 82.73 C -ATOM 4082 O ALA A 507 -25.224 -11.057 35.043 1.00 82.73 O -ATOM 4083 N GLY A 508 -25.956 -9.313 33.860 1.00 80.47 N -ATOM 4084 CA GLY A 508 -24.668 -8.610 33.830 1.00 80.47 C -ATOM 4085 C GLY A 508 -23.655 -9.160 32.820 1.00 80.47 C -ATOM 4086 O GLY A 508 -22.452 -9.095 33.084 1.00 80.47 O -ATOM 4087 N LYS A 509 -24.136 -9.681 31.680 1.00 89.83 N -ATOM 4088 CA LYS A 509 -23.341 -10.225 30.558 1.00 89.83 C -ATOM 4089 C LYS A 509 -22.244 -9.254 30.083 1.00 89.83 C -ATOM 4090 CB LYS A 509 -24.286 -10.596 29.390 1.00 89.83 C -ATOM 4091 O LYS A 509 -21.099 -9.659 29.906 1.00 89.83 O -ATOM 4092 CG LYS A 509 -25.359 -11.637 29.774 1.00 89.83 C -ATOM 4093 CD LYS A 509 -26.299 -12.047 28.625 1.00 89.83 C -ATOM 4094 CE LYS A 509 -27.087 -10.859 28.058 1.00 89.83 C -ATOM 4095 NZ LYS A 509 -28.303 -11.301 27.349 1.00 89.83 N -ATOM 4096 N THR A 510 -22.549 -7.956 30.019 1.00 89.45 N -ATOM 4097 CA THR A 510 -21.638 -6.856 29.642 1.00 89.45 C -ATOM 4098 C THR A 510 -20.300 -6.849 30.392 1.00 89.45 C -ATOM 4099 CB THR A 510 -22.338 -5.516 29.924 1.00 89.45 C -ATOM 4100 O THR A 510 -19.256 -6.610 29.791 1.00 89.45 O -ATOM 4101 CG2 THR A 510 -21.631 -4.310 29.312 1.00 89.45 C -ATOM 4102 OG1 THR A 510 -23.672 -5.565 29.474 1.00 89.45 O -ATOM 4103 N ASN A 511 -20.288 -7.144 31.698 1.00 92.21 N -ATOM 4104 CA ASN A 511 -19.038 -7.190 32.471 1.00 92.21 C -ATOM 4105 C ASN A 511 -18.214 -8.462 32.180 1.00 92.21 C -ATOM 4106 CB ASN A 511 -19.344 -7.080 33.974 1.00 92.21 C -ATOM 4107 O ASN A 511 -17.005 -8.447 32.390 1.00 92.21 O -ATOM 4108 CG ASN A 511 -19.534 -5.678 34.541 1.00 92.21 C -ATOM 4109 ND2 ASN A 511 -19.928 -5.605 35.793 1.00 92.21 N -ATOM 4110 OD1 ASN A 511 -19.293 -4.645 33.932 1.00 92.21 O -ATOM 4111 N VAL A 512 -18.829 -9.551 31.697 1.00 93.67 N -ATOM 4112 CA VAL A 512 -18.095 -10.749 31.241 1.00 93.67 C -ATOM 4113 C VAL A 512 -17.390 -10.454 29.920 1.00 93.67 C -ATOM 4114 CB VAL A 512 -19.008 -11.988 31.124 1.00 93.67 C -ATOM 4115 O VAL A 512 -16.203 -10.743 29.788 1.00 93.67 O -ATOM 4116 CG1 VAL A 512 -18.209 -13.234 30.727 1.00 93.67 C -ATOM 4117 CG2 VAL A 512 -19.706 -12.283 32.462 1.00 93.67 C -ATOM 4118 N ALA A 513 -18.071 -9.775 28.993 1.00 93.99 N -ATOM 4119 CA ALA A 513 -17.438 -9.239 27.792 1.00 93.99 C -ATOM 4120 C ALA A 513 -16.279 -8.288 28.123 1.00 93.99 C -ATOM 4121 CB ALA A 513 -18.501 -8.541 26.951 1.00 93.99 C -ATOM 4122 O ALA A 513 -15.189 -8.456 27.588 1.00 93.99 O -ATOM 4123 N LEU A 514 -16.465 -7.352 29.063 1.00 94.67 N -ATOM 4124 CA LEU A 514 -15.394 -6.453 29.504 1.00 94.67 C -ATOM 4125 C LEU A 514 -14.174 -7.204 30.061 1.00 94.67 C -ATOM 4126 CB LEU A 514 -15.958 -5.467 30.536 1.00 94.67 C -ATOM 4127 O LEU A 514 -13.051 -6.816 29.763 1.00 94.67 O -ATOM 4128 CG LEU A 514 -14.941 -4.415 31.018 1.00 94.67 C -ATOM 4129 CD1 LEU A 514 -14.431 -3.508 29.900 1.00 94.67 C -ATOM 4130 CD2 LEU A 514 -15.618 -3.544 32.067 1.00 94.67 C -ATOM 4131 N MET A 515 -14.366 -8.290 30.817 1.00 95.34 N -ATOM 4132 CA MET A 515 -13.253 -9.142 31.261 1.00 95.34 C -ATOM 4133 C MET A 515 -12.503 -9.783 30.081 1.00 95.34 C -ATOM 4134 CB MET A 515 -13.759 -10.214 32.239 1.00 95.34 C -ATOM 4135 O MET A 515 -11.276 -9.833 30.107 1.00 95.34 O -ATOM 4136 CG MET A 515 -14.050 -9.642 33.630 1.00 95.34 C -ATOM 4137 SD MET A 515 -14.418 -10.867 34.922 1.00 95.34 S -ATOM 4138 CE MET A 515 -15.926 -11.637 34.278 1.00 95.34 C -ATOM 4139 N CYS A 516 -13.208 -10.201 29.024 1.00 96.44 N -ATOM 4140 CA CYS A 516 -12.579 -10.727 27.807 1.00 96.44 C -ATOM 4141 C CYS A 516 -11.803 -9.634 27.047 1.00 96.44 C -ATOM 4142 CB CYS A 516 -13.642 -11.380 26.908 1.00 96.44 C -ATOM 4143 O CYS A 516 -10.680 -9.877 26.614 1.00 96.44 O -ATOM 4144 SG CYS A 516 -14.555 -12.671 27.806 1.00 96.44 S -ATOM 4145 N MET A 517 -12.357 -8.417 26.942 1.00 95.84 N -ATOM 4146 CA MET A 517 -11.666 -7.272 26.326 1.00 95.84 C -ATOM 4147 C MET A 517 -10.410 -6.877 27.108 1.00 95.84 C -ATOM 4148 CB MET A 517 -12.602 -6.057 26.189 1.00 95.84 C -ATOM 4149 O MET A 517 -9.364 -6.648 26.512 1.00 95.84 O -ATOM 4150 CG MET A 517 -13.812 -6.342 25.293 1.00 95.84 C -ATOM 4151 SD MET A 517 -14.736 -4.890 24.717 1.00 95.84 S -ATOM 4152 CE MET A 517 -15.371 -4.218 26.270 1.00 95.84 C -ATOM 4153 N LEU A 518 -10.489 -6.852 28.443 1.00 95.21 N -ATOM 4154 CA LEU A 518 -9.344 -6.563 29.306 1.00 95.21 C -ATOM 4155 C LEU A 518 -8.236 -7.614 29.169 1.00 95.21 C -ATOM 4156 CB LEU A 518 -9.812 -6.414 30.764 1.00 95.21 C -ATOM 4157 O LEU A 518 -7.072 -7.228 29.193 1.00 95.21 O -ATOM 4158 CG LEU A 518 -10.578 -5.103 31.035 1.00 95.21 C -ATOM 4159 CD1 LEU A 518 -11.267 -5.183 32.397 1.00 95.21 C -ATOM 4160 CD2 LEU A 518 -9.659 -3.881 31.042 1.00 95.21 C -ATOM 4161 N ARG A 519 -8.560 -8.905 28.976 1.00 95.04 N -ATOM 4162 CA ARG A 519 -7.543 -9.929 28.669 1.00 95.04 C -ATOM 4163 C ARG A 519 -6.777 -9.589 27.393 1.00 95.04 C -ATOM 4164 CB ARG A 519 -8.163 -11.334 28.544 1.00 95.04 C -ATOM 4165 O ARG A 519 -5.555 -9.669 27.403 1.00 95.04 O -ATOM 4166 CG ARG A 519 -7.064 -12.394 28.325 1.00 95.04 C -ATOM 4167 CD ARG A 519 -7.618 -13.797 28.077 1.00 95.04 C -ATOM 4168 NE ARG A 519 -6.570 -14.691 27.553 1.00 95.04 N -ATOM 4169 NH1 ARG A 519 -5.525 -15.272 29.519 1.00 95.04 N -ATOM 4170 NH2 ARG A 519 -4.901 -16.245 27.663 1.00 95.04 N -ATOM 4171 CZ ARG A 519 -5.681 -15.385 28.237 1.00 95.04 C -ATOM 4172 N GLU A 520 -7.485 -9.220 26.326 1.00 94.91 N -ATOM 4173 CA GLU A 520 -6.854 -8.911 25.039 1.00 94.91 C -ATOM 4174 C GLU A 520 -5.960 -7.672 25.146 1.00 94.91 C -ATOM 4175 CB GLU A 520 -7.932 -8.769 23.949 1.00 94.91 C -ATOM 4176 O GLU A 520 -4.783 -7.741 24.816 1.00 94.91 O -ATOM 4177 CG GLU A 520 -7.345 -8.704 22.529 1.00 94.91 C -ATOM 4178 CD GLU A 520 -6.435 -9.902 22.219 1.00 94.91 C -ATOM 4179 OE1 GLU A 520 -5.380 -9.702 21.580 1.00 94.91 O -ATOM 4180 OE2 GLU A 520 -6.759 -11.026 22.672 1.00 94.91 O -ATOM 4181 N ILE A 521 -6.464 -6.589 25.751 1.00 94.00 N -ATOM 4182 CA ILE A 521 -5.670 -5.395 26.098 1.00 94.00 C -ATOM 4183 C ILE A 521 -4.419 -5.778 26.913 1.00 94.00 C -ATOM 4184 CB ILE A 521 -6.566 -4.403 26.880 1.00 94.00 C -ATOM 4185 O ILE A 521 -3.342 -5.228 26.703 1.00 94.00 O -ATOM 4186 CG1 ILE A 521 -7.719 -3.876 25.992 1.00 94.00 C -ATOM 4187 CG2 ILE A 521 -5.746 -3.220 27.430 1.00 94.00 C -ATOM 4188 CD1 ILE A 521 -8.896 -3.290 26.788 1.00 94.00 C -ATOM 4189 N GLY A 522 -4.551 -6.751 27.819 1.00 91.87 N -ATOM 4190 CA GLY A 522 -3.474 -7.274 28.658 1.00 91.87 C -ATOM 4191 C GLY A 522 -2.351 -8.017 27.923 1.00 91.87 C -ATOM 4192 O GLY A 522 -1.296 -8.210 28.524 1.00 91.87 O -ATOM 4193 N LYS A 523 -2.538 -8.418 26.655 1.00 92.18 N -ATOM 4194 CA LYS A 523 -1.478 -9.023 25.824 1.00 92.18 C -ATOM 4195 C LYS A 523 -0.516 -7.979 25.251 1.00 92.18 C -ATOM 4196 CB LYS A 523 -2.092 -9.829 24.667 1.00 92.18 C -ATOM 4197 O LYS A 523 0.658 -8.282 25.067 1.00 92.18 O -ATOM 4198 CG LYS A 523 -2.911 -11.044 25.124 1.00 92.18 C -ATOM 4199 CD LYS A 523 -3.532 -11.736 23.904 1.00 92.18 C -ATOM 4200 CE LYS A 523 -4.473 -12.864 24.332 1.00 92.18 C -ATOM 4201 NZ LYS A 523 -5.366 -13.270 23.226 1.00 92.18 N -ATOM 4202 N HIS A 524 -0.998 -6.758 25.019 1.00 91.71 N -ATOM 4203 CA HIS A 524 -0.305 -5.711 24.253 1.00 91.71 C -ATOM 4204 C HIS A 524 0.265 -4.603 25.158 1.00 91.71 C -ATOM 4205 CB HIS A 524 -1.238 -5.207 23.134 1.00 91.71 C -ATOM 4206 O HIS A 524 0.256 -3.428 24.798 1.00 91.71 O -ATOM 4207 CG HIS A 524 -1.817 -6.336 22.308 1.00 91.71 C -ATOM 4208 CD2 HIS A 524 -3.099 -6.795 22.375 1.00 91.71 C -ATOM 4209 ND1 HIS A 524 -1.095 -7.168 21.454 1.00 91.71 N -ATOM 4210 CE1 HIS A 524 -1.963 -8.086 21.005 1.00 91.71 C -ATOM 4211 NE2 HIS A 524 -3.173 -7.905 21.561 1.00 91.71 N -ATOM 4212 N ILE A 525 0.724 -4.963 26.366 1.00 88.49 N -ATOM 4213 CA ILE A 525 1.319 -4.034 27.344 1.00 88.49 C -ATOM 4214 C ILE A 525 2.851 -4.062 27.233 1.00 88.49 C -ATOM 4215 CB ILE A 525 0.830 -4.320 28.788 1.00 88.49 C -ATOM 4216 O ILE A 525 3.487 -5.092 27.458 1.00 88.49 O -ATOM 4217 CG1 ILE A 525 -0.709 -4.210 28.891 1.00 88.49 C -ATOM 4218 CG2 ILE A 525 1.492 -3.336 29.777 1.00 88.49 C -ATOM 4219 CD1 ILE A 525 -1.301 -4.572 30.262 1.00 88.49 C -ATOM 4220 N ASN A 526 3.443 -2.904 26.949 1.00 84.12 N -ATOM 4221 CA ASN A 526 4.885 -2.680 26.880 1.00 84.12 C -ATOM 4222 C ASN A 526 5.552 -2.709 28.269 1.00 84.12 C -ATOM 4223 CB ASN A 526 5.120 -1.320 26.201 1.00 84.12 C -ATOM 4224 O ASN A 526 4.918 -2.496 29.304 1.00 84.12 O -ATOM 4225 CG ASN A 526 4.794 -1.310 24.721 1.00 84.12 C -ATOM 4226 ND2 ASN A 526 4.256 -0.227 24.216 1.00 84.12 N -ATOM 4227 OD1 ASN A 526 5.065 -2.254 24.002 1.00 84.12 O -ATOM 4228 N MET A 527 6.878 -2.889 28.301 1.00 79.70 N -ATOM 4229 CA MET A 527 7.664 -2.906 29.550 1.00 79.70 C -ATOM 4230 C MET A 527 7.628 -1.592 30.355 1.00 79.70 C -ATOM 4231 CB MET A 527 9.129 -3.256 29.251 1.00 79.70 C -ATOM 4232 O MET A 527 7.946 -1.608 31.543 1.00 79.70 O -ATOM 4233 CG MET A 527 9.328 -4.729 28.882 1.00 79.70 C -ATOM 4234 SD MET A 527 11.065 -5.221 28.670 1.00 79.70 S -ATOM 4235 CE MET A 527 11.705 -5.024 30.356 1.00 79.70 C -ATOM 4236 N ASP A 528 7.257 -0.469 29.737 1.00 79.86 N -ATOM 4237 CA ASP A 528 7.070 0.828 30.401 1.00 79.86 C -ATOM 4238 C ASP A 528 5.649 1.027 30.973 1.00 79.86 C -ATOM 4239 CB ASP A 528 7.473 1.957 29.435 1.00 79.86 C -ATOM 4240 O ASP A 528 5.388 2.021 31.650 1.00 79.86 O -ATOM 4241 CG ASP A 528 6.551 2.118 28.220 1.00 79.86 C -ATOM 4242 OD1 ASP A 528 5.641 1.277 28.030 1.00 79.86 O -ATOM 4243 OD2 ASP A 528 6.759 3.087 27.466 1.00 79.86 O -ATOM 4244 N GLY A 529 4.738 0.075 30.736 1.00 74.12 N -ATOM 4245 CA GLY A 529 3.335 0.135 31.141 1.00 74.12 C -ATOM 4246 C GLY A 529 2.401 0.818 30.137 1.00 74.12 C -ATOM 4247 O GLY A 529 1.207 0.920 30.419 1.00 74.12 O -ATOM 4248 N THR A 530 2.896 1.267 28.978 1.00 79.23 N -ATOM 4249 CA THR A 530 2.034 1.713 27.871 1.00 79.23 C -ATOM 4250 C THR A 530 1.369 0.520 27.178 1.00 79.23 C -ATOM 4251 CB THR A 530 2.780 2.585 26.846 1.00 79.23 C -ATOM 4252 O THR A 530 1.862 -0.604 27.243 1.00 79.23 O -ATOM 4253 CG2 THR A 530 3.355 3.856 27.468 1.00 79.23 C -ATOM 4254 OG1 THR A 530 3.822 1.890 26.208 1.00 79.23 O -ATOM 4255 N ILE A 531 0.237 0.749 26.512 1.00 86.72 N -ATOM 4256 CA ILE A 531 -0.422 -0.252 25.661 1.00 86.72 C -ATOM 4257 C ILE A 531 -0.079 0.066 24.208 1.00 86.72 C -ATOM 4258 CB ILE A 531 -1.943 -0.264 25.931 1.00 86.72 C -ATOM 4259 O ILE A 531 -0.216 1.220 23.795 1.00 86.72 O -ATOM 4260 CG1 ILE A 531 -2.216 -0.875 27.322 1.00 86.72 C -ATOM 4261 CG2 ILE A 531 -2.720 -1.064 24.868 1.00 86.72 C -ATOM 4262 CD1 ILE A 531 -3.528 -0.391 27.939 1.00 86.72 C -ATOM 4263 N ASN A 532 0.332 -0.934 23.426 1.00 86.24 N -ATOM 4264 CA ASN A 532 0.490 -0.759 21.988 1.00 86.24 C -ATOM 4265 C ASN A 532 -0.886 -0.810 21.305 1.00 86.24 C -ATOM 4266 CB ASN A 532 1.500 -1.755 21.396 1.00 86.24 C -ATOM 4267 O ASN A 532 -1.459 -1.873 21.079 1.00 86.24 O -ATOM 4268 CG ASN A 532 1.895 -1.323 19.991 1.00 86.24 C -ATOM 4269 ND2 ASN A 532 2.679 -2.097 19.295 1.00 86.24 N -ATOM 4270 OD1 ASN A 532 1.514 -0.265 19.515 1.00 86.24 O -ATOM 4271 N VAL A 533 -1.440 0.369 21.029 1.00 88.33 N -ATOM 4272 CA VAL A 533 -2.811 0.552 20.522 1.00 88.33 C -ATOM 4273 C VAL A 533 -2.978 0.280 19.020 1.00 88.33 C -ATOM 4274 CB VAL A 533 -3.341 1.950 20.889 1.00 88.33 C -ATOM 4275 O VAL A 533 -4.105 0.346 18.522 1.00 88.33 O -ATOM 4276 CG1 VAL A 533 -3.476 2.127 22.406 1.00 88.33 C -ATOM 4277 CG2 VAL A 533 -2.488 3.089 20.314 1.00 88.33 C -ATOM 4278 N ASP A 534 -1.885 -0.030 18.317 1.00 82.67 N -ATOM 4279 CA ASP A 534 -1.875 -0.333 16.880 1.00 82.67 C -ATOM 4280 C ASP A 534 -1.898 -1.849 16.580 1.00 82.67 C -ATOM 4281 CB ASP A 534 -0.659 0.355 16.226 1.00 82.67 C -ATOM 4282 O ASP A 534 -2.334 -2.247 15.499 1.00 82.67 O -ATOM 4283 CG ASP A 534 -0.745 1.891 16.175 1.00 82.67 C -ATOM 4284 OD1 ASP A 534 -1.876 2.431 16.168 1.00 82.67 O -ATOM 4285 OD2 ASP A 534 0.329 2.530 16.084 1.00 82.67 O -ATOM 4286 N ASP A 535 -1.494 -2.703 17.532 1.00 85.76 N -ATOM 4287 CA ASP A 535 -1.342 -4.158 17.326 1.00 85.76 C -ATOM 4288 C ASP A 535 -2.675 -4.933 17.313 1.00 85.76 C -ATOM 4289 CB ASP A 535 -0.430 -4.756 18.418 1.00 85.76 C -ATOM 4290 O ASP A 535 -2.734 -6.064 16.820 1.00 85.76 O -ATOM 4291 CG ASP A 535 1.060 -4.417 18.284 1.00 85.76 C -ATOM 4292 OD1 ASP A 535 1.481 -3.867 17.240 1.00 85.76 O -ATOM 4293 OD2 ASP A 535 1.800 -4.667 19.264 1.00 85.76 O -ATOM 4294 N PHE A 536 -3.752 -4.358 17.863 1.00 91.50 N -ATOM 4295 CA PHE A 536 -5.018 -5.066 18.070 1.00 91.50 C -ATOM 4296 C PHE A 536 -6.266 -4.196 17.884 1.00 91.50 C -ATOM 4297 CB PHE A 536 -5.028 -5.736 19.455 1.00 91.50 C -ATOM 4298 O PHE A 536 -6.280 -2.987 18.126 1.00 91.50 O -ATOM 4299 CG PHE A 536 -5.265 -4.796 20.627 1.00 91.50 C -ATOM 4300 CD1 PHE A 536 -4.217 -3.993 21.112 1.00 91.50 C -ATOM 4301 CD2 PHE A 536 -6.538 -4.711 21.224 1.00 91.50 C -ATOM 4302 CE1 PHE A 536 -4.440 -3.107 22.179 1.00 91.50 C -ATOM 4303 CE2 PHE A 536 -6.765 -3.818 22.288 1.00 91.50 C -ATOM 4304 CZ PHE A 536 -5.714 -3.012 22.765 1.00 91.50 C -ATOM 4305 N LYS A 537 -7.363 -4.857 17.507 1.00 92.85 N -ATOM 4306 CA LYS A 537 -8.725 -4.321 17.483 1.00 92.85 C -ATOM 4307 C LYS A 537 -9.720 -5.321 18.073 1.00 92.85 C -ATOM 4308 CB LYS A 537 -9.114 -3.871 16.061 1.00 92.85 C -ATOM 4309 O LYS A 537 -9.520 -6.538 18.037 1.00 92.85 O -ATOM 4310 CG LYS A 537 -8.237 -2.693 15.603 1.00 92.85 C -ATOM 4311 CD LYS A 537 -8.744 -2.033 14.315 1.00 92.85 C -ATOM 4312 CE LYS A 537 -7.801 -0.916 13.840 1.00 92.85 C -ATOM 4313 NZ LYS A 537 -7.621 0.136 14.869 1.00 92.85 N -ATOM 4314 N ILE A 538 -10.805 -4.787 18.623 1.00 96.03 N -ATOM 4315 CA ILE A 538 -11.889 -5.528 19.272 1.00 96.03 C -ATOM 4316 C ILE A 538 -13.214 -5.075 18.660 1.00 96.03 C -ATOM 4317 CB ILE A 538 -11.871 -5.305 20.801 1.00 96.03 C -ATOM 4318 O ILE A 538 -13.509 -3.879 18.623 1.00 96.03 O -ATOM 4319 CG1 ILE A 538 -10.505 -5.690 21.423 1.00 96.03 C -ATOM 4320 CG2 ILE A 538 -13.035 -6.075 21.451 1.00 96.03 C -ATOM 4321 CD1 ILE A 538 -10.382 -5.454 22.935 1.00 96.03 C -ATOM 4322 N ILE A 539 -14.030 -6.028 18.214 1.00 94.86 N -ATOM 4323 CA ILE A 539 -15.331 -5.750 17.599 1.00 94.86 C -ATOM 4324 C ILE A 539 -16.444 -6.152 18.563 1.00 94.86 C -ATOM 4325 CB ILE A 539 -15.459 -6.451 16.231 1.00 94.86 C -ATOM 4326 O ILE A 539 -16.534 -7.309 18.975 1.00 94.86 O -ATOM 4327 CG1 ILE A 539 -14.256 -6.186 15.297 1.00 94.86 C -ATOM 4328 CG2 ILE A 539 -16.774 -6.046 15.544 1.00 94.86 C -ATOM 4329 CD1 ILE A 539 -13.961 -4.713 14.974 1.00 94.86 C -ATOM 4330 N TYR A 540 -17.308 -5.200 18.910 1.00 96.86 N -ATOM 4331 CA TYR A 540 -18.490 -5.430 19.733 1.00 96.86 C -ATOM 4332 C TYR A 540 -19.750 -5.289 18.877 1.00 96.86 C -ATOM 4333 CB TYR A 540 -18.482 -4.480 20.938 1.00 96.86 C -ATOM 4334 O TYR A 540 -20.138 -4.182 18.496 1.00 96.86 O -ATOM 4335 CG TYR A 540 -19.390 -4.955 22.054 1.00 96.86 C -ATOM 4336 CD1 TYR A 540 -20.793 -4.862 21.942 1.00 96.86 C -ATOM 4337 CD2 TYR A 540 -18.814 -5.578 23.176 1.00 96.86 C -ATOM 4338 CE1 TYR A 540 -21.618 -5.433 22.932 1.00 96.86 C -ATOM 4339 CE2 TYR A 540 -19.635 -6.149 24.161 1.00 96.86 C -ATOM 4340 OH TYR A 540 -21.808 -6.714 24.961 1.00 96.86 O -ATOM 4341 CZ TYR A 540 -21.035 -6.107 24.026 1.00 96.86 C -ATOM 4342 N ILE A 541 -20.396 -6.410 18.576 1.00 95.43 N -ATOM 4343 CA ILE A 541 -21.616 -6.457 17.772 1.00 95.43 C -ATOM 4344 C ILE A 541 -22.820 -6.497 18.715 1.00 95.43 C -ATOM 4345 CB ILE A 541 -21.584 -7.639 16.778 1.00 95.43 C -ATOM 4346 O ILE A 541 -22.944 -7.411 19.527 1.00 95.43 O -ATOM 4347 CG1 ILE A 541 -20.256 -7.633 15.982 1.00 95.43 C -ATOM 4348 CG2 ILE A 541 -22.805 -7.543 15.849 1.00 95.43 C -ATOM 4349 CD1 ILE A 541 -20.202 -8.541 14.750 1.00 95.43 C -ATOM 4350 N ALA A 542 -23.705 -5.507 18.599 1.00 91.78 N -ATOM 4351 CA ALA A 542 -24.942 -5.404 19.369 1.00 91.78 C -ATOM 4352 C ALA A 542 -26.160 -5.280 18.429 1.00 91.78 C -ATOM 4353 CB ALA A 542 -24.823 -4.218 20.336 1.00 91.78 C -ATOM 4354 O ALA A 542 -26.079 -4.604 17.400 1.00 91.78 O -ATOM 4355 N PRO A 543 -27.320 -5.877 18.761 1.00 87.53 N -ATOM 4356 CA PRO A 543 -28.458 -5.987 17.841 1.00 87.53 C -ATOM 4357 C PRO A 543 -29.121 -4.647 17.491 1.00 87.53 C -ATOM 4358 CB PRO A 543 -29.456 -6.900 18.566 1.00 87.53 C -ATOM 4359 O PRO A 543 -29.789 -4.551 16.461 1.00 87.53 O -ATOM 4360 CG PRO A 543 -29.145 -6.653 20.042 1.00 87.53 C -ATOM 4361 CD PRO A 543 -27.622 -6.565 20.008 1.00 87.53 C -ATOM 4362 N MET A 544 -28.984 -3.620 18.336 1.00 82.17 N -ATOM 4363 CA MET A 544 -29.746 -2.371 18.243 1.00 82.17 C -ATOM 4364 C MET A 544 -28.852 -1.146 18.440 1.00 82.17 C -ATOM 4365 CB MET A 544 -30.894 -2.382 19.273 1.00 82.17 C -ATOM 4366 O MET A 544 -28.054 -1.082 19.373 1.00 82.17 O -ATOM 4367 CG MET A 544 -31.978 -3.408 18.917 1.00 82.17 C -ATOM 4368 SD MET A 544 -32.867 -3.047 17.378 1.00 82.17 S -ATOM 4369 CE MET A 544 -34.317 -2.195 18.056 1.00 82.17 C -ATOM 4370 N ARG A 545 -29.029 -0.121 17.598 1.00 81.09 N -ATOM 4371 CA ARG A 545 -28.207 1.104 17.620 1.00 81.09 C -ATOM 4372 C ARG A 545 -28.272 1.882 18.940 1.00 81.09 C -ATOM 4373 CB ARG A 545 -28.602 1.983 16.428 1.00 81.09 C -ATOM 4374 O ARG A 545 -27.279 2.473 19.349 1.00 81.09 O -ATOM 4375 CG ARG A 545 -27.908 3.352 16.470 1.00 81.09 C -ATOM 4376 CD ARG A 545 -28.075 4.055 15.133 1.00 81.09 C -ATOM 4377 NE ARG A 545 -27.516 5.412 15.191 1.00 81.09 N -ATOM 4378 NH1 ARG A 545 -29.213 6.453 14.046 1.00 81.09 N -ATOM 4379 NH2 ARG A 545 -27.440 7.622 14.654 1.00 81.09 N -ATOM 4380 CZ ARG A 545 -28.060 6.482 14.649 1.00 81.09 C -ATOM 4381 N SER A 546 -29.412 1.882 19.624 1.00 80.87 N -ATOM 4382 CA SER A 546 -29.529 2.506 20.948 1.00 80.87 C -ATOM 4383 C SER A 546 -28.663 1.802 21.999 1.00 80.87 C -ATOM 4384 CB SER A 546 -30.996 2.551 21.381 1.00 80.87 C -ATOM 4385 O SER A 546 -28.055 2.483 22.822 1.00 80.87 O -ATOM 4386 OG SER A 546 -31.671 1.357 21.034 1.00 80.87 O -ATOM 4387 N LEU A 547 -28.522 0.474 21.909 1.00 85.21 N -ATOM 4388 CA LEU A 547 -27.603 -0.294 22.747 1.00 85.21 C -ATOM 4389 C LEU A 547 -26.145 -0.025 22.352 1.00 85.21 C -ATOM 4390 CB LEU A 547 -27.977 -1.787 22.683 1.00 85.21 C -ATOM 4391 O LEU A 547 -25.321 0.191 23.232 1.00 85.21 O -ATOM 4392 CG LEU A 547 -27.104 -2.710 23.554 1.00 85.21 C -ATOM 4393 CD1 LEU A 547 -27.152 -2.349 25.040 1.00 85.21 C -ATOM 4394 CD2 LEU A 547 -27.599 -4.147 23.405 1.00 85.21 C -ATOM 4395 N VAL A 548 -25.825 0.068 21.052 1.00 87.85 N -ATOM 4396 CA VAL A 548 -24.494 0.516 20.585 1.00 87.85 C -ATOM 4397 C VAL A 548 -24.110 1.852 21.243 1.00 87.85 C -ATOM 4398 CB VAL A 548 -24.434 0.622 19.043 1.00 87.85 C -ATOM 4399 O VAL A 548 -23.021 1.972 21.798 1.00 87.85 O -ATOM 4400 CG1 VAL A 548 -23.137 1.262 18.541 1.00 87.85 C -ATOM 4401 CG2 VAL A 548 -24.575 -0.748 18.368 1.00 87.85 C -ATOM 4402 N GLN A 549 -25.019 2.831 21.263 1.00 84.65 N -ATOM 4403 CA GLN A 549 -24.778 4.146 21.870 1.00 84.65 C -ATOM 4404 C GLN A 549 -24.626 4.103 23.402 1.00 84.65 C -ATOM 4405 CB GLN A 549 -25.889 5.116 21.432 1.00 84.65 C -ATOM 4406 O GLN A 549 -23.745 4.782 23.939 1.00 84.65 O -ATOM 4407 CG GLN A 549 -25.673 5.504 19.963 1.00 84.65 C -ATOM 4408 CD GLN A 549 -26.685 6.489 19.389 1.00 84.65 C -ATOM 4409 NE2 GLN A 549 -26.387 7.041 18.237 1.00 84.65 N -ATOM 4410 OE1 GLN A 549 -27.736 6.793 19.941 1.00 84.65 O -ATOM 4411 N GLU A 550 -25.419 3.289 24.110 1.00 84.92 N -ATOM 4412 CA GLU A 550 -25.236 3.039 25.552 1.00 84.92 C -ATOM 4413 C GLU A 550 -23.855 2.414 25.830 1.00 84.92 C -ATOM 4414 CB GLU A 550 -26.395 2.161 26.087 1.00 84.92 C -ATOM 4415 O GLU A 550 -23.128 2.853 26.725 1.00 84.92 O -ATOM 4416 CG GLU A 550 -26.336 1.966 27.617 1.00 84.92 C -ATOM 4417 CD GLU A 550 -27.529 1.209 28.252 1.00 84.92 C -ATOM 4418 OE1 GLU A 550 -27.483 1.009 29.491 1.00 84.92 O -ATOM 4419 OE2 GLU A 550 -28.503 0.848 27.555 1.00 84.92 O -ATOM 4420 N MET A 551 -23.451 1.436 25.017 1.00 90.53 N -ATOM 4421 CA MET A 551 -22.226 0.657 25.204 1.00 90.53 C -ATOM 4422 C MET A 551 -20.958 1.450 24.868 1.00 90.53 C -ATOM 4423 CB MET A 551 -22.324 -0.646 24.401 1.00 90.53 C -ATOM 4424 O MET A 551 -19.999 1.371 25.632 1.00 90.53 O -ATOM 4425 CG MET A 551 -23.438 -1.549 24.949 1.00 90.53 C -ATOM 4426 SD MET A 551 -23.106 -2.347 26.542 1.00 90.53 S -ATOM 4427 CE MET A 551 -23.014 -4.037 25.911 1.00 90.53 C -ATOM 4428 N VAL A 552 -20.953 2.291 23.826 1.00 90.99 N -ATOM 4429 CA VAL A 552 -19.846 3.239 23.560 1.00 90.99 C -ATOM 4430 C VAL A 552 -19.691 4.220 24.725 1.00 90.99 C -ATOM 4431 CB VAL A 552 -20.063 4.003 22.236 1.00 90.99 C -ATOM 4432 O VAL A 552 -18.591 4.395 25.250 1.00 90.99 O -ATOM 4433 CG1 VAL A 552 -19.022 5.104 21.992 1.00 90.99 C -ATOM 4434 CG2 VAL A 552 -19.971 3.050 21.048 1.00 90.99 C -ATOM 4435 N GLY A 553 -20.797 4.809 25.197 1.00 87.74 N -ATOM 4436 CA GLY A 553 -20.788 5.732 26.337 1.00 87.74 C -ATOM 4437 C GLY A 553 -20.392 5.084 27.672 1.00 87.74 C -ATOM 4438 O GLY A 553 -19.905 5.777 28.569 1.00 87.74 O -ATOM 4439 N SER A 554 -20.582 3.769 27.804 1.00 88.41 N -ATOM 4440 CA SER A 554 -20.187 2.963 28.962 1.00 88.41 C -ATOM 4441 C SER A 554 -18.716 2.544 28.886 1.00 88.41 C -ATOM 4442 CB SER A 554 -21.117 1.749 29.062 1.00 88.41 C -ATOM 4443 O SER A 554 -17.925 2.906 29.759 1.00 88.41 O -ATOM 4444 OG SER A 554 -20.862 0.993 30.230 1.00 88.41 O -ATOM 4445 N PHE A 555 -18.309 1.842 27.823 1.00 93.60 N -ATOM 4446 CA PHE A 555 -16.941 1.354 27.650 1.00 93.60 C -ATOM 4447 C PHE A 555 -15.929 2.493 27.513 1.00 93.60 C -ATOM 4448 CB PHE A 555 -16.858 0.391 26.456 1.00 93.60 C -ATOM 4449 O PHE A 555 -14.879 2.416 28.143 1.00 93.60 O -ATOM 4450 CG PHE A 555 -17.593 -0.933 26.601 1.00 93.60 C -ATOM 4451 CD1 PHE A 555 -17.504 -1.691 27.789 1.00 93.60 C -ATOM 4452 CD2 PHE A 555 -18.322 -1.446 25.510 1.00 93.60 C -ATOM 4453 CE1 PHE A 555 -18.156 -2.934 27.887 1.00 93.60 C -ATOM 4454 CE2 PHE A 555 -18.962 -2.694 25.604 1.00 93.60 C -ATOM 4455 CZ PHE A 555 -18.881 -3.438 26.793 1.00 93.60 C -ATOM 4456 N GLY A 556 -16.260 3.587 26.815 1.00 93.01 N -ATOM 4457 CA GLY A 556 -15.389 4.764 26.735 1.00 93.01 C -ATOM 4458 C GLY A 556 -15.051 5.346 28.114 1.00 93.01 C -ATOM 4459 O GLY A 556 -13.898 5.659 28.385 1.00 93.01 O -ATOM 4460 N LYS A 557 -16.017 5.395 29.045 1.00 91.93 N -ATOM 4461 CA LYS A 557 -15.757 5.803 30.441 1.00 91.93 C -ATOM 4462 C LYS A 557 -14.948 4.762 31.218 1.00 91.93 C -ATOM 4463 CB LYS A 557 -17.073 6.074 31.182 1.00 91.93 C -ATOM 4464 O LYS A 557 -14.073 5.132 31.990 1.00 91.93 O -ATOM 4465 CG LYS A 557 -17.803 7.321 30.672 1.00 91.93 C -ATOM 4466 CD LYS A 557 -19.146 7.449 31.398 1.00 91.93 C -ATOM 4467 CE LYS A 557 -19.953 8.610 30.818 1.00 91.93 C -ATOM 4468 NZ LYS A 557 -21.283 8.706 31.467 1.00 91.93 N -ATOM 4469 N ARG A 558 -15.250 3.471 31.034 1.00 90.88 N -ATOM 4470 CA ARG A 558 -14.610 2.352 31.756 1.00 90.88 C -ATOM 4471 C ARG A 558 -13.177 2.066 31.291 1.00 90.88 C -ATOM 4472 CB ARG A 558 -15.474 1.083 31.620 1.00 90.88 C -ATOM 4473 O ARG A 558 -12.447 1.414 32.031 1.00 90.88 O -ATOM 4474 CG ARG A 558 -16.857 1.172 32.295 1.00 90.88 C -ATOM 4475 CD ARG A 558 -16.830 1.025 33.823 1.00 90.88 C -ATOM 4476 NE ARG A 558 -16.458 -0.334 34.259 1.00 90.88 N -ATOM 4477 NH1 ARG A 558 -18.448 -1.465 33.921 1.00 90.88 N -ATOM 4478 NH2 ARG A 558 -16.708 -2.514 34.807 1.00 90.88 N -ATOM 4479 CZ ARG A 558 -17.210 -1.418 34.329 1.00 90.88 C -ATOM 4480 N LEU A 559 -12.796 2.510 30.089 1.00 93.84 N -ATOM 4481 CA LEU A 559 -11.500 2.220 29.466 1.00 93.84 C -ATOM 4482 C LEU A 559 -10.629 3.460 29.185 1.00 93.84 C -ATOM 4483 CB LEU A 559 -11.707 1.357 28.206 1.00 93.84 C -ATOM 4484 O LEU A 559 -9.469 3.304 28.807 1.00 93.84 O -ATOM 4485 CG LEU A 559 -12.337 -0.025 28.478 1.00 93.84 C -ATOM 4486 CD1 LEU A 559 -12.612 -0.731 27.156 1.00 93.84 C -ATOM 4487 CD2 LEU A 559 -11.423 -0.930 29.308 1.00 93.84 C -ATOM 4488 N ALA A 560 -11.122 4.677 29.447 1.00 90.95 N -ATOM 4489 CA ALA A 560 -10.326 5.909 29.365 1.00 90.95 C -ATOM 4490 C ALA A 560 -9.050 5.871 30.233 1.00 90.95 C -ATOM 4491 CB ALA A 560 -11.214 7.088 29.782 1.00 90.95 C -ATOM 4492 O ALA A 560 -8.042 6.476 29.877 1.00 90.95 O -ATOM 4493 N THR A 561 -9.065 5.114 31.334 1.00 88.83 N -ATOM 4494 CA THR A 561 -7.908 4.850 32.212 1.00 88.83 C -ATOM 4495 C THR A 561 -6.749 4.121 31.522 1.00 88.83 C -ATOM 4496 CB THR A 561 -8.356 4.018 33.426 1.00 88.83 C -ATOM 4497 O THR A 561 -5.631 4.166 32.027 1.00 88.83 O -ATOM 4498 CG2 THR A 561 -9.159 4.857 34.419 1.00 88.83 C -ATOM 4499 OG1 THR A 561 -9.206 2.969 33.013 1.00 88.83 O -ATOM 4500 N TYR A 562 -6.994 3.492 30.369 1.00 89.35 N -ATOM 4501 CA TYR A 562 -6.001 2.803 29.539 1.00 89.35 C -ATOM 4502 C TYR A 562 -5.607 3.595 28.277 1.00 89.35 C -ATOM 4503 CB TYR A 562 -6.557 1.423 29.157 1.00 89.35 C -ATOM 4504 O TYR A 562 -4.822 3.103 27.475 1.00 89.35 O -ATOM 4505 CG TYR A 562 -6.905 0.523 30.327 1.00 89.35 C -ATOM 4506 CD1 TYR A 562 -5.906 -0.217 30.984 1.00 89.35 C -ATOM 4507 CD2 TYR A 562 -8.240 0.423 30.755 1.00 89.35 C -ATOM 4508 CE1 TYR A 562 -6.248 -1.075 32.046 1.00 89.35 C -ATOM 4509 CE2 TYR A 562 -8.590 -0.416 31.829 1.00 89.35 C -ATOM 4510 OH TYR A 562 -7.929 -2.019 33.483 1.00 89.35 O -ATOM 4511 CZ TYR A 562 -7.593 -1.180 32.467 1.00 89.35 C -ATOM 4512 N GLY A 563 -6.174 4.791 28.056 1.00 88.27 N -ATOM 4513 CA GLY A 563 -5.963 5.572 26.826 1.00 88.27 C -ATOM 4514 C GLY A 563 -6.635 4.998 25.568 1.00 88.27 C -ATOM 4515 O GLY A 563 -6.315 5.418 24.461 1.00 88.27 O -ATOM 4516 N ILE A 564 -7.555 4.042 25.723 1.00 92.21 N -ATOM 4517 CA ILE A 564 -8.182 3.303 24.617 1.00 92.21 C -ATOM 4518 C ILE A 564 -9.354 4.079 24.006 1.00 92.21 C -ATOM 4519 CB ILE A 564 -8.581 1.897 25.117 1.00 92.21 C -ATOM 4520 O ILE A 564 -10.246 4.539 24.723 1.00 92.21 O -ATOM 4521 CG1 ILE A 564 -7.287 1.066 25.264 1.00 92.21 C -ATOM 4522 CG2 ILE A 564 -9.593 1.193 24.195 1.00 92.21 C -ATOM 4523 CD1 ILE A 564 -7.494 -0.305 25.903 1.00 92.21 C -ATOM 4524 N THR A 565 -9.398 4.155 22.671 1.00 92.69 N -ATOM 4525 CA THR A 565 -10.493 4.800 21.932 1.00 92.69 C -ATOM 4526 C THR A 565 -11.609 3.801 21.608 1.00 92.69 C -ATOM 4527 CB THR A 565 -9.970 5.513 20.674 1.00 92.69 C -ATOM 4528 O THR A 565 -11.365 2.713 21.077 1.00 92.69 O -ATOM 4529 CG2 THR A 565 -11.064 6.258 19.906 1.00 92.69 C -ATOM 4530 OG1 THR A 565 -9.016 6.473 21.065 1.00 92.69 O -ATOM 4531 N VAL A 566 -12.851 4.195 21.918 1.00 93.87 N -ATOM 4532 CA VAL A 566 -14.085 3.422 21.688 1.00 93.87 C -ATOM 4533 C VAL A 566 -15.073 4.272 20.884 1.00 93.87 C -ATOM 4534 CB VAL A 566 -14.744 2.980 23.016 1.00 93.87 C -ATOM 4535 O VAL A 566 -15.357 5.397 21.296 1.00 93.87 O -ATOM 4536 CG1 VAL A 566 -15.865 1.966 22.746 1.00 93.87 C -ATOM 4537 CG2 VAL A 566 -13.760 2.366 24.025 1.00 93.87 C -ATOM 4538 N ALA A 567 -15.622 3.753 19.779 1.00 90.83 N -ATOM 4539 CA ALA A 567 -16.494 4.528 18.881 1.00 90.83 C -ATOM 4540 C ALA A 567 -17.742 3.769 18.373 1.00 90.83 C -ATOM 4541 CB ALA A 567 -15.647 5.064 17.720 1.00 90.83 C -ATOM 4542 O ALA A 567 -17.768 2.537 18.325 1.00 90.83 O -ATOM 4543 N GLU A 568 -18.778 4.530 17.984 1.00 90.67 N -ATOM 4544 CA GLU A 568 -19.987 4.035 17.298 1.00 90.67 C -ATOM 4545 C GLU A 568 -19.708 3.879 15.798 1.00 90.67 C -ATOM 4546 CB GLU A 568 -21.195 4.993 17.527 1.00 90.67 C -ATOM 4547 O GLU A 568 -19.298 4.838 15.147 1.00 90.67 O -ATOM 4548 CG GLU A 568 -22.458 4.603 16.716 1.00 90.67 C -ATOM 4549 CD GLU A 568 -23.707 5.503 16.864 1.00 90.67 C -ATOM 4550 OE1 GLU A 568 -24.737 5.229 16.189 1.00 90.67 O -ATOM 4551 OE2 GLU A 568 -23.708 6.479 17.641 1.00 90.67 O -ATOM 4552 N LEU A 569 -20.024 2.711 15.236 1.00 82.16 N -ATOM 4553 CA LEU A 569 -20.017 2.473 13.794 1.00 82.16 C -ATOM 4554 C LEU A 569 -21.377 1.912 13.358 1.00 82.16 C -ATOM 4555 CB LEU A 569 -18.807 1.579 13.472 1.00 82.16 C -ATOM 4556 O LEU A 569 -21.689 0.741 13.570 1.00 82.16 O -ATOM 4557 CG LEU A 569 -18.495 1.360 11.980 1.00 82.16 C -ATOM 4558 CD1 LEU A 569 -18.415 2.666 11.185 1.00 82.16 C -ATOM 4559 CD2 LEU A 569 -17.146 0.647 11.877 1.00 82.16 C -ATOM 4560 N THR A 570 -22.225 2.770 12.784 1.00 64.90 N -ATOM 4561 CA THR A 570 -23.635 2.471 12.454 1.00 64.90 C -ATOM 4562 C THR A 570 -24.033 3.067 11.097 1.00 64.90 C -ATOM 4563 CB THR A 570 -24.587 2.947 13.571 1.00 64.90 C -ATOM 4564 O THR A 570 -23.174 3.488 10.321 1.00 64.90 O -ATOM 4565 CG2 THR A 570 -24.323 2.245 14.902 1.00 64.90 C -ATOM 4566 OG1 THR A 570 -24.539 4.349 13.711 1.00 64.90 O -ATOM 4567 N GLY A 571 -25.322 3.048 10.734 1.00 52.94 N -ATOM 4568 CA GLY A 571 -25.815 3.615 9.470 1.00 52.94 C -ATOM 4569 C GLY A 571 -25.450 5.096 9.315 1.00 52.94 C -ATOM 4570 O GLY A 571 -24.686 5.448 8.414 1.00 52.94 O -ATOM 4571 N ASP A 572 -25.952 5.928 10.232 1.00 43.92 N -ATOM 4572 CA ASP A 572 -25.734 7.379 10.270 1.00 43.92 C -ATOM 4573 C ASP A 572 -24.288 7.759 10.624 1.00 43.92 C -ATOM 4574 CB ASP A 572 -26.608 8.057 11.345 1.00 43.92 C -ATOM 4575 O ASP A 572 -23.781 8.764 10.132 1.00 43.92 O -ATOM 4576 CG ASP A 572 -28.070 7.636 11.518 1.00 43.92 C -ATOM 4577 OD1 ASP A 572 -28.427 6.466 11.260 1.00 43.92 O -ATOM 4578 OD2 ASP A 572 -28.788 8.402 12.207 1.00 43.92 O -ATOM 4579 N HIS A 573 -23.634 7.001 11.516 1.00 49.31 N -ATOM 4580 CA HIS A 573 -22.275 7.305 11.961 1.00 49.31 C -ATOM 4581 C HIS A 573 -21.279 6.393 11.249 1.00 49.31 C -ATOM 4582 CB HIS A 573 -22.168 7.326 13.495 1.00 49.31 C -ATOM 4583 O HIS A 573 -21.021 5.256 11.650 1.00 49.31 O -ATOM 4584 CG HIS A 573 -21.190 8.368 13.993 1.00 49.31 C -ATOM 4585 CD2 HIS A 573 -20.263 8.214 14.990 1.00 49.31 C -ATOM 4586 ND1 HIS A 573 -21.080 9.670 13.544 1.00 49.31 N -ATOM 4587 CE1 HIS A 573 -20.104 10.274 14.243 1.00 49.31 C -ATOM 4588 NE2 HIS A 573 -19.602 9.437 15.159 1.00 49.31 N -ATOM 4589 N GLN A 574 -20.774 6.900 10.126 1.00 60.41 N -ATOM 4590 CA GLN A 574 -19.747 6.253 9.322 1.00 60.41 C -ATOM 4591 C GLN A 574 -18.397 6.852 9.702 1.00 60.41 C -ATOM 4592 CB GLN A 574 -20.040 6.406 7.816 1.00 60.41 C -ATOM 4593 O GLN A 574 -18.081 7.961 9.275 1.00 60.41 O -ATOM 4594 CG GLN A 574 -21.518 6.171 7.469 1.00 60.41 C -ATOM 4595 CD GLN A 574 -21.779 5.880 5.997 1.00 60.41 C -ATOM 4596 NE2 GLN A 574 -23.024 5.653 5.648 1.00 60.41 N -ATOM 4597 OE1 GLN A 574 -20.894 5.780 5.164 1.00 60.41 O -ATOM 4598 N LEU A 575 -17.625 6.119 10.503 1.00 57.02 N -ATOM 4599 CA LEU A 575 -16.233 6.467 10.768 1.00 57.02 C -ATOM 4600 C LEU A 575 -15.449 6.436 9.448 1.00 57.02 C -ATOM 4601 CB LEU A 575 -15.631 5.497 11.800 1.00 57.02 C -ATOM 4602 O LEU A 575 -15.607 5.525 8.631 1.00 57.02 O -ATOM 4603 CG LEU A 575 -16.294 5.511 13.189 1.00 57.02 C -ATOM 4604 CD1 LEU A 575 -15.780 4.331 14.018 1.00 57.02 C -ATOM 4605 CD2 LEU A 575 -16.003 6.800 13.957 1.00 57.02 C -ATOM 4606 N CYS A 576 -14.602 7.433 9.233 1.00 64.07 N -ATOM 4607 CA CYS A 576 -13.639 7.458 8.141 1.00 64.07 C -ATOM 4608 C CYS A 576 -12.549 6.403 8.390 1.00 64.07 C -ATOM 4609 CB CYS A 576 -13.068 8.879 8.007 1.00 64.07 C -ATOM 4610 O CYS A 576 -12.264 6.049 9.534 1.00 64.07 O -ATOM 4611 SG CYS A 576 -14.413 10.038 7.623 1.00 64.07 S -ATOM 4612 N LYS A 577 -11.879 5.921 7.334 1.00 67.62 N -ATOM 4613 CA LYS A 577 -10.824 4.893 7.470 1.00 67.62 C -ATOM 4614 C LYS A 577 -9.735 5.268 8.483 1.00 67.62 C -ATOM 4615 CB LYS A 577 -10.184 4.587 6.109 1.00 67.62 C -ATOM 4616 O LYS A 577 -9.275 4.416 9.233 1.00 67.62 O -ATOM 4617 CG LYS A 577 -11.070 3.712 5.209 1.00 67.62 C -ATOM 4618 CD LYS A 577 -10.192 3.058 4.134 1.00 67.62 C -ATOM 4619 CE LYS A 577 -10.997 2.141 3.211 1.00 67.62 C -ATOM 4620 NZ LYS A 577 -10.094 1.158 2.567 1.00 67.62 N -ATOM 4621 N GLU A 578 -9.348 6.539 8.548 1.00 67.71 N -ATOM 4622 CA GLU A 578 -8.339 7.008 9.509 1.00 67.71 C -ATOM 4623 C GLU A 578 -8.862 6.982 10.963 1.00 67.71 C -ATOM 4624 CB GLU A 578 -7.803 8.385 9.064 1.00 67.71 C -ATOM 4625 O GLU A 578 -8.115 6.627 11.872 1.00 67.71 O -ATOM 4626 CG GLU A 578 -7.136 8.279 7.674 1.00 67.71 C -ATOM 4627 CD GLU A 578 -6.411 9.544 7.183 1.00 67.71 C -ATOM 4628 OE1 GLU A 578 -5.553 9.392 6.274 1.00 67.71 O -ATOM 4629 OE2 GLU A 578 -6.730 10.657 7.643 1.00 67.71 O -ATOM 4630 N GLU A 579 -10.160 7.222 11.183 1.00 74.79 N -ATOM 4631 CA GLU A 579 -10.817 7.105 12.498 1.00 74.79 C -ATOM 4632 C GLU A 579 -10.967 5.633 12.929 1.00 74.79 C -ATOM 4633 CB GLU A 579 -12.199 7.787 12.465 1.00 74.79 C -ATOM 4634 O GLU A 579 -10.743 5.298 14.092 1.00 74.79 O -ATOM 4635 CG GLU A 579 -12.153 9.281 12.096 1.00 74.79 C -ATOM 4636 CD GLU A 579 -13.558 9.889 11.950 1.00 74.79 C -ATOM 4637 OE1 GLU A 579 -13.780 11.003 12.464 1.00 74.79 O -ATOM 4638 OE2 GLU A 579 -14.394 9.258 11.263 1.00 74.79 O -ATOM 4639 N ILE A 580 -11.272 4.732 11.987 1.00 76.74 N -ATOM 4640 CA ILE A 580 -11.287 3.270 12.199 1.00 76.74 C -ATOM 4641 C ILE A 580 -9.876 2.765 12.535 1.00 76.74 C -ATOM 4642 CB ILE A 580 -11.859 2.553 10.950 1.00 76.74 C -ATOM 4643 O ILE A 580 -9.697 1.945 13.438 1.00 76.74 O -ATOM 4644 CG1 ILE A 580 -13.339 2.935 10.727 1.00 76.74 C -ATOM 4645 CG2 ILE A 580 -11.749 1.024 11.080 1.00 76.74 C -ATOM 4646 CD1 ILE A 580 -13.817 2.743 9.283 1.00 76.74 C -ATOM 4647 N SER A 581 -8.854 3.299 11.860 1.00 77.22 N -ATOM 4648 CA SER A 581 -7.453 3.001 12.160 1.00 77.22 C -ATOM 4649 C SER A 581 -7.087 3.418 13.588 1.00 77.22 C -ATOM 4650 CB SER A 581 -6.531 3.681 11.145 1.00 77.22 C -ATOM 4651 O SER A 581 -6.502 2.614 14.307 1.00 77.22 O -ATOM 4652 OG SER A 581 -5.306 2.981 11.056 1.00 77.22 O -ATOM 4653 N ALA A 582 -7.497 4.614 14.025 1.00 83.27 N -ATOM 4654 CA ALA A 582 -7.230 5.138 15.368 1.00 83.27 C -ATOM 4655 C ALA A 582 -8.105 4.531 16.490 1.00 83.27 C -ATOM 4656 CB ALA A 582 -7.388 6.662 15.305 1.00 83.27 C -ATOM 4657 O ALA A 582 -7.769 4.672 17.665 1.00 83.27 O -ATOM 4658 N THR A 583 -9.212 3.857 16.157 1.00 87.81 N -ATOM 4659 CA THR A 583 -10.135 3.242 17.130 1.00 87.81 C -ATOM 4660 C THR A 583 -9.763 1.784 17.406 1.00 87.81 C -ATOM 4661 CB THR A 583 -11.587 3.324 16.633 1.00 87.81 C -ATOM 4662 O THR A 583 -9.691 0.976 16.480 1.00 87.81 O -ATOM 4663 CG2 THR A 583 -12.589 2.734 17.628 1.00 87.81 C -ATOM 4664 OG1 THR A 583 -11.960 4.669 16.449 1.00 87.81 O -ATOM 4665 N GLN A 584 -9.577 1.410 18.675 1.00 92.64 N -ATOM 4666 CA GLN A 584 -9.265 0.027 19.071 1.00 92.64 C -ATOM 4667 C GLN A 584 -10.537 -0.799 19.279 1.00 92.64 C -ATOM 4668 CB GLN A 584 -8.419 -0.014 20.356 1.00 92.64 C -ATOM 4669 O GLN A 584 -10.567 -1.970 18.907 1.00 92.64 O -ATOM 4670 CG GLN A 584 -7.012 0.589 20.220 1.00 92.64 C -ATOM 4671 CD GLN A 584 -7.044 2.088 19.943 1.00 92.64 C -ATOM 4672 NE2 GLN A 584 -6.328 2.547 18.944 1.00 92.64 N -ATOM 4673 OE1 GLN A 584 -7.782 2.840 20.572 1.00 92.64 O -ATOM 4674 N ILE A 585 -11.588 -0.211 19.867 1.00 95.16 N -ATOM 4675 CA ILE A 585 -12.841 -0.920 20.167 1.00 95.16 C -ATOM 4676 C ILE A 585 -13.995 -0.314 19.370 1.00 95.16 C -ATOM 4677 CB ILE A 585 -13.129 -0.982 21.680 1.00 95.16 C -ATOM 4678 O ILE A 585 -14.437 0.809 19.624 1.00 95.16 O -ATOM 4679 CG1 ILE A 585 -11.878 -1.464 22.452 1.00 95.16 C -ATOM 4680 CG2 ILE A 585 -14.355 -1.885 21.934 1.00 95.16 C -ATOM 4681 CD1 ILE A 585 -12.111 -1.746 23.936 1.00 95.16 C -ATOM 4682 N ILE A 586 -14.497 -1.081 18.409 1.00 92.80 N -ATOM 4683 CA ILE A 586 -15.545 -0.659 17.478 1.00 92.80 C -ATOM 4684 C ILE A 586 -16.861 -1.304 17.908 1.00 92.80 C -ATOM 4685 CB ILE A 586 -15.137 -1.020 16.033 1.00 92.80 C -ATOM 4686 O ILE A 586 -16.970 -2.531 17.944 1.00 92.80 O -ATOM 4687 CG1 ILE A 586 -13.834 -0.281 15.638 1.00 92.80 C -ATOM 4688 CG2 ILE A 586 -16.272 -0.683 15.051 1.00 92.80 C -ATOM 4689 CD1 ILE A 586 -13.242 -0.717 14.294 1.00 92.80 C -ATOM 4690 N VAL A 587 -17.869 -0.488 18.224 1.00 94.58 N -ATOM 4691 CA VAL A 587 -19.204 -0.966 18.614 1.00 94.58 C -ATOM 4692 C VAL A 587 -20.179 -0.721 17.461 1.00 94.58 C -ATOM 4693 CB VAL A 587 -19.690 -0.324 19.923 1.00 94.58 C -ATOM 4694 O VAL A 587 -20.336 0.411 17.001 1.00 94.58 O -ATOM 4695 CG1 VAL A 587 -20.878 -1.099 20.512 1.00 94.58 C -ATOM 4696 CG2 VAL A 587 -18.613 -0.258 21.019 1.00 94.58 C -ATOM 4697 N CYS A 588 -20.825 -1.779 16.971 1.00 92.37 N -ATOM 4698 CA CYS A 588 -21.574 -1.768 15.710 1.00 92.37 C -ATOM 4699 C CYS A 588 -22.794 -2.708 15.724 1.00 92.37 C -ATOM 4700 CB CYS A 588 -20.592 -2.115 14.576 1.00 92.37 C -ATOM 4701 O CYS A 588 -23.008 -3.448 16.685 1.00 92.37 O -ATOM 4702 SG CYS A 588 -19.909 -3.783 14.792 1.00 92.37 S -ATOM 4703 N THR A 589 -23.604 -2.679 14.657 1.00 91.61 N -ATOM 4704 CA THR A 589 -24.664 -3.680 14.409 1.00 91.61 C -ATOM 4705 C THR A 589 -24.185 -4.751 13.415 1.00 91.61 C -ATOM 4706 CB THR A 589 -26.003 -3.062 13.955 1.00 91.61 C -ATOM 4707 O THR A 589 -23.262 -4.470 12.641 1.00 91.61 O -ATOM 4708 CG2 THR A 589 -26.412 -1.832 14.769 1.00 91.61 C -ATOM 4709 OG1 THR A 589 -25.993 -2.703 12.592 1.00 91.61 O -ATOM 4710 N PRO A 590 -24.793 -5.958 13.388 1.00 92.59 N -ATOM 4711 CA PRO A 590 -24.367 -7.045 12.499 1.00 92.59 C -ATOM 4712 C PRO A 590 -24.301 -6.626 11.026 1.00 92.59 C -ATOM 4713 CB PRO A 590 -25.390 -8.173 12.702 1.00 92.59 C -ATOM 4714 O PRO A 590 -23.314 -6.881 10.343 1.00 92.59 O -ATOM 4715 CG PRO A 590 -25.950 -7.923 14.099 1.00 92.59 C -ATOM 4716 CD PRO A 590 -25.898 -6.404 14.232 1.00 92.59 C -ATOM 4717 N GLU A 591 -25.318 -5.906 10.551 1.00 89.98 N -ATOM 4718 CA GLU A 591 -25.437 -5.464 9.156 1.00 89.98 C -ATOM 4719 C GLU A 591 -24.313 -4.499 8.799 1.00 89.98 C -ATOM 4720 CB GLU A 591 -26.775 -4.744 8.899 1.00 89.98 C -ATOM 4721 O GLU A 591 -23.738 -4.579 7.716 1.00 89.98 O -ATOM 4722 CG GLU A 591 -28.032 -5.477 9.385 1.00 89.98 C -ATOM 4723 CD GLU A 591 -28.203 -5.474 10.912 1.00 89.98 C -ATOM 4724 OE1 GLU A 591 -28.929 -6.342 11.430 1.00 89.98 O -ATOM 4725 OE2 GLU A 591 -27.596 -4.634 11.625 1.00 89.98 O -ATOM 4726 N LYS A 592 -23.962 -3.595 9.725 1.00 86.79 N -ATOM 4727 CA LYS A 592 -22.887 -2.635 9.491 1.00 86.79 C -ATOM 4728 C LYS A 592 -21.543 -3.348 9.366 1.00 86.79 C -ATOM 4729 CB LYS A 592 -22.891 -1.552 10.581 1.00 86.79 C -ATOM 4730 O LYS A 592 -20.786 -2.999 8.466 1.00 86.79 O -ATOM 4731 CG LYS A 592 -21.923 -0.401 10.261 1.00 86.79 C -ATOM 4732 CD LYS A 592 -22.349 0.460 9.064 1.00 86.79 C -ATOM 4733 CE LYS A 592 -21.280 1.528 8.819 1.00 86.79 C -ATOM 4734 NZ LYS A 592 -21.814 2.688 8.071 1.00 86.79 N -ATOM 4735 N TRP A 593 -21.271 -4.348 10.208 1.00 89.48 N -ATOM 4736 CA TRP A 593 -20.034 -5.133 10.143 1.00 89.48 C -ATOM 4737 C TRP A 593 -19.970 -6.042 8.901 1.00 89.48 C -ATOM 4738 CB TRP A 593 -19.862 -5.913 11.455 1.00 89.48 C -ATOM 4739 O TRP A 593 -18.912 -6.178 8.283 1.00 89.48 O -ATOM 4740 CG TRP A 593 -18.484 -6.463 11.662 1.00 89.48 C -ATOM 4741 CD1 TRP A 593 -18.168 -7.764 11.842 1.00 89.48 C -ATOM 4742 CD2 TRP A 593 -17.211 -5.743 11.670 1.00 89.48 C -ATOM 4743 CE2 TRP A 593 -16.154 -6.698 11.766 1.00 89.48 C -ATOM 4744 CE3 TRP A 593 -16.842 -4.383 11.575 1.00 89.48 C -ATOM 4745 NE1 TRP A 593 -16.796 -7.909 11.906 1.00 89.48 N -ATOM 4746 CH2 TRP A 593 -14.471 -4.973 11.575 1.00 89.48 C -ATOM 4747 CZ2 TRP A 593 -14.801 -6.332 11.709 1.00 89.48 C -ATOM 4748 CZ3 TRP A 593 -15.488 -4.004 11.524 1.00 89.48 C -ATOM 4749 N ASP A 594 -21.101 -6.602 8.462 1.00 90.69 N -ATOM 4750 CA ASP A 594 -21.176 -7.399 7.230 1.00 90.69 C -ATOM 4751 C ASP A 594 -20.952 -6.525 5.980 1.00 90.69 C -ATOM 4752 CB ASP A 594 -22.495 -8.189 7.211 1.00 90.69 C -ATOM 4753 O ASP A 594 -20.051 -6.816 5.198 1.00 90.69 O -ATOM 4754 CG ASP A 594 -22.609 -9.207 6.067 1.00 90.69 C -ATOM 4755 OD1 ASP A 594 -21.597 -9.588 5.438 1.00 90.69 O -ATOM 4756 OD2 ASP A 594 -23.746 -9.586 5.720 1.00 90.69 O -ATOM 4757 N ILE A 595 -21.650 -5.387 5.838 1.00 86.22 N -ATOM 4758 CA ILE A 595 -21.410 -4.393 4.763 1.00 86.22 C -ATOM 4759 C ILE A 595 -19.932 -3.991 4.691 1.00 86.22 C -ATOM 4760 CB ILE A 595 -22.275 -3.126 5.000 1.00 86.22 C -ATOM 4761 O ILE A 595 -19.338 -3.910 3.615 1.00 86.22 O -ATOM 4762 CG1 ILE A 595 -23.759 -3.447 4.751 1.00 86.22 C -ATOM 4763 CG2 ILE A 595 -21.860 -1.949 4.087 1.00 86.22 C -ATOM 4764 CD1 ILE A 595 -24.748 -2.403 5.287 1.00 86.22 C -ATOM 4765 N ILE A 596 -19.338 -3.716 5.850 1.00 81.98 N -ATOM 4766 CA ILE A 596 -17.960 -3.250 5.972 1.00 81.98 C -ATOM 4767 C ILE A 596 -16.958 -4.318 5.532 1.00 81.98 C -ATOM 4768 CB ILE A 596 -17.762 -2.760 7.420 1.00 81.98 C -ATOM 4769 O ILE A 596 -16.073 -4.037 4.718 1.00 81.98 O -ATOM 4770 CG1 ILE A 596 -18.287 -1.306 7.482 1.00 81.98 C -ATOM 4771 CG2 ILE A 596 -16.312 -2.876 7.875 1.00 81.98 C -ATOM 4772 CD1 ILE A 596 -18.204 -0.684 8.874 1.00 81.98 C -ATOM 4773 N THR A 597 -17.119 -5.552 6.012 1.00 84.14 N -ATOM 4774 CA THR A 597 -16.224 -6.653 5.640 1.00 84.14 C -ATOM 4775 C THR A 597 -16.417 -7.076 4.178 1.00 84.14 C -ATOM 4776 CB THR A 597 -16.313 -7.838 6.616 1.00 84.14 C -ATOM 4777 O THR A 597 -15.419 -7.346 3.510 1.00 84.14 O -ATOM 4778 CG2 THR A 597 -15.732 -7.498 7.987 1.00 84.14 C -ATOM 4779 OG1 THR A 597 -17.638 -8.253 6.837 1.00 84.14 O -ATOM 4780 N ARG A 598 -17.645 -7.014 3.631 1.00 85.25 N -ATOM 4781 CA ARG A 598 -17.950 -7.233 2.198 1.00 85.25 C -ATOM 4782 C ARG A 598 -17.221 -6.282 1.256 1.00 85.25 C -ATOM 4783 CB ARG A 598 -19.453 -7.074 1.931 1.00 85.25 C -ATOM 4784 O ARG A 598 -16.729 -6.726 0.226 1.00 85.25 O -ATOM 4785 CG ARG A 598 -20.269 -8.289 2.367 1.00 85.25 C -ATOM 4786 CD ARG A 598 -21.750 -7.983 2.127 1.00 85.25 C -ATOM 4787 NE ARG A 598 -22.611 -8.955 2.810 1.00 85.25 N -ATOM 4788 NH1 ARG A 598 -24.171 -9.351 1.152 1.00 85.25 N -ATOM 4789 NH2 ARG A 598 -24.356 -10.318 3.147 1.00 85.25 N -ATOM 4790 CZ ARG A 598 -23.708 -9.529 2.357 1.00 85.25 C -ATOM 4791 N LYS A 599 -17.112 -4.992 1.601 1.00 73.90 N -ATOM 4792 CA LYS A 599 -16.424 -3.991 0.759 1.00 73.90 C -ATOM 4793 C LYS A 599 -14.914 -4.224 0.619 1.00 73.90 C -ATOM 4794 CB LYS A 599 -16.735 -2.562 1.253 1.00 73.90 C -ATOM 4795 O LYS A 599 -14.249 -3.456 -0.074 1.00 73.90 O -ATOM 4796 CG LYS A 599 -18.154 -2.133 0.854 1.00 73.90 C -ATOM 4797 CD LYS A 599 -18.404 -0.628 1.042 1.00 73.90 C -ATOM 4798 CE LYS A 599 -19.833 -0.339 0.566 1.00 73.90 C -ATOM 4799 NZ LYS A 599 -20.042 1.030 0.030 1.00 73.90 N -ATOM 4800 N GLY A 600 -14.331 -5.181 1.351 1.00 60.85 N -ATOM 4801 CA GLY A 600 -12.887 -5.450 1.399 1.00 60.85 C -ATOM 4802 C GLY A 600 -12.043 -4.326 2.019 1.00 60.85 C -ATOM 4803 O GLY A 600 -10.914 -4.569 2.438 1.00 60.85 O -ATOM 4804 N GLY A 601 -12.594 -3.110 2.125 1.00 57.60 N -ATOM 4805 CA GLY A 601 -11.950 -1.879 2.579 1.00 57.60 C -ATOM 4806 C GLY A 601 -11.239 -1.984 3.922 1.00 57.60 C -ATOM 4807 O GLY A 601 -10.270 -1.252 4.123 1.00 57.60 O -ATOM 4808 N GLU A 602 -11.696 -2.903 4.772 1.00 55.16 N -ATOM 4809 CA GLU A 602 -11.166 -3.196 6.101 1.00 55.16 C -ATOM 4810 C GLU A 602 -10.333 -4.485 6.190 1.00 55.16 C -ATOM 4811 CB GLU A 602 -12.302 -3.197 7.135 1.00 55.16 C -ATOM 4812 O GLU A 602 -9.992 -4.886 7.297 1.00 55.16 O -ATOM 4813 CG GLU A 602 -12.952 -1.808 7.258 1.00 55.16 C -ATOM 4814 CD GLU A 602 -13.622 -1.558 8.621 1.00 55.16 C -ATOM 4815 OE1 GLU A 602 -14.369 -0.559 8.693 1.00 55.16 O -ATOM 4816 OE2 GLU A 602 -13.381 -2.333 9.571 1.00 55.16 O -ATOM 4817 N ARG A 603 -9.901 -5.118 5.084 1.00 61.56 N -ATOM 4818 CA ARG A 603 -8.898 -6.211 5.165 1.00 61.56 C -ATOM 4819 C ARG A 603 -7.617 -5.783 5.900 1.00 61.56 C -ATOM 4820 CB ARG A 603 -8.563 -6.790 3.779 1.00 61.56 C -ATOM 4821 O ARG A 603 -6.977 -6.597 6.553 1.00 61.56 O -ATOM 4822 CG ARG A 603 -9.647 -7.753 3.281 1.00 61.56 C -ATOM 4823 CD ARG A 603 -9.207 -8.507 2.018 1.00 61.56 C -ATOM 4824 NE ARG A 603 -10.200 -9.541 1.685 1.00 61.56 N -ATOM 4825 NH1 ARG A 603 -9.367 -10.283 -0.342 1.00 61.56 N -ATOM 4826 NH2 ARG A 603 -11.270 -11.105 0.475 1.00 61.56 N -ATOM 4827 CZ ARG A 603 -10.260 -10.298 0.606 1.00 61.56 C -ATOM 4828 N THR A 604 -7.309 -4.485 5.858 1.00 63.38 N -ATOM 4829 CA THR A 604 -6.253 -3.806 6.627 1.00 63.38 C -ATOM 4830 C THR A 604 -6.475 -3.784 8.143 1.00 63.38 C -ATOM 4831 CB THR A 604 -6.160 -2.340 6.168 1.00 63.38 C -ATOM 4832 O THR A 604 -5.538 -3.506 8.881 1.00 63.38 O -ATOM 4833 CG2 THR A 604 -5.663 -2.218 4.727 1.00 63.38 C -ATOM 4834 OG1 THR A 604 -7.436 -1.728 6.199 1.00 63.38 O -ATOM 4835 N TYR A 605 -7.704 -4.012 8.612 1.00 72.11 N -ATOM 4836 CA TYR A 605 -8.090 -3.971 10.025 1.00 72.11 C -ATOM 4837 C TYR A 605 -8.583 -5.328 10.533 1.00 72.11 C -ATOM 4838 CB TYR A 605 -9.169 -2.903 10.253 1.00 72.11 C -ATOM 4839 O TYR A 605 -8.376 -5.624 11.704 1.00 72.11 O -ATOM 4840 CG TYR A 605 -8.896 -1.538 9.646 1.00 72.11 C -ATOM 4841 CD1 TYR A 605 -7.653 -0.893 9.803 1.00 72.11 C -ATOM 4842 CD2 TYR A 605 -9.913 -0.914 8.907 1.00 72.11 C -ATOM 4843 CE1 TYR A 605 -7.425 0.356 9.192 1.00 72.11 C -ATOM 4844 CE2 TYR A 605 -9.684 0.315 8.264 1.00 72.11 C -ATOM 4845 OH TYR A 605 -8.195 2.115 7.751 1.00 72.11 O -ATOM 4846 CZ TYR A 605 -8.434 0.949 8.401 1.00 72.11 C -ATOM 4847 N THR A 606 -9.167 -6.188 9.687 1.00 73.81 N -ATOM 4848 CA THR A 606 -9.591 -7.542 10.090 1.00 73.81 C -ATOM 4849 C THR A 606 -8.414 -8.410 10.529 1.00 73.81 C -ATOM 4850 CB THR A 606 -10.377 -8.279 8.993 1.00 73.81 C -ATOM 4851 O THR A 606 -8.581 -9.205 11.443 1.00 73.81 O -ATOM 4852 CG2 THR A 606 -11.722 -7.616 8.697 1.00 73.81 C -ATOM 4853 OG1 THR A 606 -9.651 -8.341 7.786 1.00 73.81 O -ATOM 4854 N GLN A 607 -7.220 -8.212 9.955 1.00 76.00 N -ATOM 4855 CA GLN A 607 -5.974 -8.843 10.426 1.00 76.00 C -ATOM 4856 C GLN A 607 -5.536 -8.363 11.825 1.00 76.00 C -ATOM 4857 CB GLN A 607 -4.853 -8.580 9.403 1.00 76.00 C -ATOM 4858 O GLN A 607 -4.748 -9.029 12.479 1.00 76.00 O -ATOM 4859 CG GLN A 607 -5.040 -9.373 8.099 1.00 76.00 C -ATOM 4860 CD GLN A 607 -3.945 -9.102 7.064 1.00 76.00 C -ATOM 4861 NE2 GLN A 607 -3.669 -10.041 6.184 1.00 76.00 N -ATOM 4862 OE1 GLN A 607 -3.345 -8.040 6.996 1.00 76.00 O -ATOM 4863 N LEU A 608 -6.047 -7.227 12.314 1.00 85.85 N -ATOM 4864 CA LEU A 608 -5.800 -6.741 13.678 1.00 85.85 C -ATOM 4865 C LEU A 608 -6.902 -7.177 14.658 1.00 85.85 C -ATOM 4866 CB LEU A 608 -5.638 -5.207 13.669 1.00 85.85 C -ATOM 4867 O LEU A 608 -6.752 -6.994 15.864 1.00 85.85 O -ATOM 4868 CG LEU A 608 -4.531 -4.666 12.744 1.00 85.85 C -ATOM 4869 CD1 LEU A 608 -4.580 -3.137 12.739 1.00 85.85 C -ATOM 4870 CD2 LEU A 608 -3.137 -5.114 13.181 1.00 85.85 C -ATOM 4871 N VAL A 609 -8.024 -7.733 14.186 1.00 91.00 N -ATOM 4872 CA VAL A 609 -9.124 -8.149 15.066 1.00 91.00 C -ATOM 4873 C VAL A 609 -8.740 -9.433 15.794 1.00 91.00 C -ATOM 4874 CB VAL A 609 -10.460 -8.298 14.314 1.00 91.00 C -ATOM 4875 O VAL A 609 -8.652 -10.491 15.183 1.00 91.00 O -ATOM 4876 CG1 VAL A 609 -11.568 -8.846 15.225 1.00 91.00 C -ATOM 4877 CG2 VAL A 609 -10.945 -6.934 13.805 1.00 91.00 C -ATOM 4878 N ARG A 610 -8.556 -9.349 17.115 1.00 93.68 N -ATOM 4879 CA ARG A 610 -8.221 -10.505 17.975 1.00 93.68 C -ATOM 4880 C ARG A 610 -9.388 -10.996 18.831 1.00 93.68 C -ATOM 4881 CB ARG A 610 -6.968 -10.181 18.813 1.00 93.68 C -ATOM 4882 O ARG A 610 -9.354 -12.112 19.344 1.00 93.68 O -ATOM 4883 CG ARG A 610 -5.719 -9.810 17.986 1.00 93.68 C -ATOM 4884 CD ARG A 610 -5.353 -10.901 16.970 1.00 93.68 C -ATOM 4885 NE ARG A 610 -4.262 -10.498 16.064 1.00 93.68 N -ATOM 4886 NH1 ARG A 610 -4.667 -12.117 14.481 1.00 93.68 N -ATOM 4887 NH2 ARG A 610 -3.048 -10.687 14.126 1.00 93.68 N -ATOM 4888 CZ ARG A 610 -3.998 -11.091 14.910 1.00 93.68 C -ATOM 4889 N LEU A 611 -10.448 -10.194 18.939 1.00 96.00 N -ATOM 4890 CA LEU A 611 -11.635 -10.493 19.737 1.00 96.00 C -ATOM 4891 C LEU A 611 -12.907 -9.961 19.059 1.00 96.00 C -ATOM 4892 CB LEU A 611 -11.406 -9.880 21.131 1.00 96.00 C -ATOM 4893 O LEU A 611 -13.006 -8.768 18.761 1.00 96.00 O -ATOM 4894 CG LEU A 611 -12.568 -10.013 22.127 1.00 96.00 C -ATOM 4895 CD1 LEU A 611 -12.904 -11.460 22.472 1.00 96.00 C -ATOM 4896 CD2 LEU A 611 -12.179 -9.322 23.431 1.00 96.00 C -ATOM 4897 N ILE A 612 -13.897 -10.836 18.876 1.00 96.53 N -ATOM 4898 CA ILE A 612 -15.247 -10.498 18.408 1.00 96.53 C -ATOM 4899 C ILE A 612 -16.257 -10.909 19.482 1.00 96.53 C -ATOM 4900 CB ILE A 612 -15.568 -11.141 17.037 1.00 96.53 C -ATOM 4901 O ILE A 612 -16.291 -12.059 19.926 1.00 96.53 O -ATOM 4902 CG1 ILE A 612 -14.520 -10.733 15.974 1.00 96.53 C -ATOM 4903 CG2 ILE A 612 -16.986 -10.738 16.579 1.00 96.53 C -ATOM 4904 CD1 ILE A 612 -14.709 -11.386 14.599 1.00 96.53 C -ATOM 4905 N ILE A 613 -17.099 -9.962 19.891 1.00 97.33 N -ATOM 4906 CA ILE A 613 -18.160 -10.169 20.879 1.00 97.33 C -ATOM 4907 C ILE A 613 -19.514 -10.017 20.191 1.00 97.33 C -ATOM 4908 CB ILE A 613 -17.989 -9.238 22.100 1.00 97.33 C -ATOM 4909 O ILE A 613 -19.776 -9.007 19.542 1.00 97.33 O -ATOM 4910 CG1 ILE A 613 -16.532 -9.326 22.625 1.00 97.33 C -ATOM 4911 CG2 ILE A 613 -19.033 -9.609 23.173 1.00 97.33 C -ATOM 4912 CD1 ILE A 613 -16.269 -8.694 23.993 1.00 97.33 C -ATOM 4913 N LEU A 614 -20.360 -11.032 20.341 1.00 96.52 N -ATOM 4914 CA LEU A 614 -21.680 -11.144 19.731 1.00 96.52 C -ATOM 4915 C LEU A 614 -22.727 -11.043 20.845 1.00 96.52 C -ATOM 4916 CB LEU A 614 -21.758 -12.474 18.950 1.00 96.52 C -ATOM 4917 O LEU A 614 -23.068 -12.049 21.477 1.00 96.52 O -ATOM 4918 CG LEU A 614 -20.652 -12.683 17.897 1.00 96.52 C -ATOM 4919 CD1 LEU A 614 -20.792 -14.067 17.274 1.00 96.52 C -ATOM 4920 CD2 LEU A 614 -20.698 -11.641 16.784 1.00 96.52 C -ATOM 4921 N ASP A 615 -23.184 -9.823 21.133 1.00 93.92 N -ATOM 4922 CA ASP A 615 -24.218 -9.600 22.143 1.00 93.92 C -ATOM 4923 C ASP A 615 -25.607 -9.941 21.596 1.00 93.92 C -ATOM 4924 CB ASP A 615 -24.140 -8.195 22.763 1.00 93.92 C -ATOM 4925 O ASP A 615 -25.932 -9.676 20.440 1.00 93.92 O -ATOM 4926 CG ASP A 615 -24.861 -8.078 24.122 1.00 93.92 C -ATOM 4927 OD1 ASP A 615 -25.104 -9.125 24.778 1.00 93.92 O -ATOM 4928 OD2 ASP A 615 -25.118 -6.928 24.542 1.00 93.92 O -ATOM 4929 N GLU A 616 -26.416 -10.566 22.444 1.00 91.38 N -ATOM 4930 CA GLU A 616 -27.713 -11.155 22.106 1.00 91.38 C -ATOM 4931 C GLU A 616 -27.721 -12.038 20.840 1.00 91.38 C -ATOM 4932 CB GLU A 616 -28.833 -10.093 22.154 1.00 91.38 C -ATOM 4933 O GLU A 616 -28.641 -11.975 20.027 1.00 91.38 O -ATOM 4934 CG GLU A 616 -28.874 -9.207 23.420 1.00 91.38 C -ATOM 4935 CD GLU A 616 -29.036 -9.968 24.751 1.00 91.38 C -ATOM 4936 OE1 GLU A 616 -29.291 -9.344 25.809 1.00 91.38 O -ATOM 4937 OE2 GLU A 616 -28.894 -11.216 24.809 1.00 91.38 O -ATOM 4938 N ILE A 617 -26.743 -12.948 20.722 1.00 93.51 N -ATOM 4939 CA ILE A 617 -26.544 -13.857 19.571 1.00 93.51 C -ATOM 4940 C ILE A 617 -27.773 -14.707 19.193 1.00 93.51 C -ATOM 4941 CB ILE A 617 -25.301 -14.748 19.813 1.00 93.51 C -ATOM 4942 O ILE A 617 -27.896 -15.147 18.056 1.00 93.51 O -ATOM 4943 CG1 ILE A 617 -24.836 -15.396 18.491 1.00 93.51 C -ATOM 4944 CG2 ILE A 617 -25.550 -15.806 20.906 1.00 93.51 C -ATOM 4945 CD1 ILE A 617 -23.543 -16.196 18.610 1.00 93.51 C -ATOM 4946 N HIS A 618 -28.735 -14.890 20.100 1.00 91.75 N -ATOM 4947 CA HIS A 618 -30.040 -15.490 19.794 1.00 91.75 C -ATOM 4948 C HIS A 618 -30.876 -14.716 18.747 1.00 91.75 C -ATOM 4949 CB HIS A 618 -30.807 -15.755 21.094 1.00 91.75 C -ATOM 4950 O HIS A 618 -31.864 -15.253 18.251 1.00 91.75 O -ATOM 4951 CG HIS A 618 -31.220 -14.535 21.886 1.00 91.75 C -ATOM 4952 CD2 HIS A 618 -32.510 -14.141 22.119 1.00 91.75 C -ATOM 4953 ND1 HIS A 618 -30.403 -13.653 22.566 1.00 91.75 N -ATOM 4954 CE1 HIS A 618 -31.188 -12.748 23.174 1.00 91.75 C -ATOM 4955 NE2 HIS A 618 -32.479 -13.021 22.953 1.00 91.75 N -ATOM 4956 N LEU A 619 -30.424 -13.527 18.318 1.00 91.90 N -ATOM 4957 CA LEU A 619 -30.799 -12.890 17.048 1.00 91.90 C -ATOM 4958 C LEU A 619 -30.644 -13.830 15.828 1.00 91.90 C -ATOM 4959 CB LEU A 619 -29.941 -11.616 16.884 1.00 91.90 C -ATOM 4960 O LEU A 619 -31.306 -13.601 14.827 1.00 91.90 O -ATOM 4961 CG LEU A 619 -30.285 -10.724 15.668 1.00 91.90 C -ATOM 4962 CD1 LEU A 619 -31.590 -9.957 15.881 1.00 91.90 C -ATOM 4963 CD2 LEU A 619 -29.183 -9.690 15.431 1.00 91.90 C -ATOM 4964 N LEU A 620 -29.856 -14.914 15.911 1.00 93.30 N -ATOM 4965 CA LEU A 620 -29.829 -16.014 14.927 1.00 93.30 C -ATOM 4966 C LEU A 620 -31.228 -16.519 14.511 1.00 93.30 C -ATOM 4967 CB LEU A 620 -29.028 -17.195 15.514 1.00 93.30 C -ATOM 4968 O LEU A 620 -31.386 -16.949 13.374 1.00 93.30 O -ATOM 4969 CG LEU A 620 -27.496 -17.060 15.423 1.00 93.30 C -ATOM 4970 CD1 LEU A 620 -26.844 -18.155 16.271 1.00 93.30 C -ATOM 4971 CD2 LEU A 620 -26.984 -17.206 13.991 1.00 93.30 C -ATOM 4972 N HIS A 621 -32.226 -16.442 15.402 1.00 91.65 N -ATOM 4973 CA HIS A 621 -33.606 -16.852 15.115 1.00 91.65 C -ATOM 4974 C HIS A 621 -34.439 -15.809 14.347 1.00 91.65 C -ATOM 4975 CB HIS A 621 -34.275 -17.254 16.438 1.00 91.65 C -ATOM 4976 O HIS A 621 -35.517 -16.119 13.845 1.00 91.65 O -ATOM 4977 CG HIS A 621 -35.575 -18.003 16.278 1.00 91.65 C -ATOM 4978 CD2 HIS A 621 -36.666 -17.910 17.099 1.00 91.65 C -ATOM 4979 ND1 HIS A 621 -35.885 -18.916 15.293 1.00 91.65 N -ATOM 4980 CE1 HIS A 621 -37.134 -19.360 15.525 1.00 91.65 C -ATOM 4981 NE2 HIS A 621 -37.648 -18.776 16.618 1.00 91.65 N -ATOM 4982 N ASP A 622 -33.964 -14.570 14.265 1.00 88.17 N -ATOM 4983 CA ASP A 622 -34.647 -13.457 13.609 1.00 88.17 C -ATOM 4984 C ASP A 622 -34.376 -13.410 12.100 1.00 88.17 C -ATOM 4985 CB ASP A 622 -34.223 -12.170 14.329 1.00 88.17 C -ATOM 4986 O ASP A 622 -33.417 -14.008 11.617 1.00 88.17 O -ATOM 4987 CG ASP A 622 -35.110 -10.992 13.955 1.00 88.17 C -ATOM 4988 OD1 ASP A 622 -34.603 -10.109 13.229 1.00 88.17 O -ATOM 4989 OD2 ASP A 622 -36.289 -11.014 14.383 1.00 88.17 O -ATOM 4990 N ASP A 623 -35.171 -12.642 11.348 1.00 87.39 N -ATOM 4991 CA ASP A 623 -34.934 -12.409 9.912 1.00 87.39 C -ATOM 4992 C ASP A 623 -33.541 -11.788 9.646 1.00 87.39 C -ATOM 4993 CB ASP A 623 -36.032 -11.487 9.353 1.00 87.39 C -ATOM 4994 O ASP A 623 -32.982 -11.915 8.555 1.00 87.39 O -ATOM 4995 CG ASP A 623 -37.456 -12.039 9.486 1.00 87.39 C -ATOM 4996 OD1 ASP A 623 -37.687 -13.238 9.241 1.00 87.39 O -ATOM 4997 OD2 ASP A 623 -38.374 -11.249 9.804 1.00 87.39 O -ATOM 4998 N ARG A 624 -32.953 -11.146 10.669 1.00 89.56 N -ATOM 4999 CA ARG A 624 -31.582 -10.602 10.697 1.00 89.56 C -ATOM 5000 C ARG A 624 -30.507 -11.623 11.105 1.00 89.56 C -ATOM 5001 CB ARG A 624 -31.568 -9.407 11.660 1.00 89.56 C -ATOM 5002 O ARG A 624 -29.316 -11.363 10.935 1.00 89.56 O -ATOM 5003 CG ARG A 624 -32.533 -8.282 11.240 1.00 89.56 C -ATOM 5004 CD ARG A 624 -32.679 -7.241 12.351 1.00 89.56 C -ATOM 5005 NE ARG A 624 -31.396 -6.575 12.634 1.00 89.56 N -ATOM 5006 NH1 ARG A 624 -31.828 -5.766 14.743 1.00 89.56 N -ATOM 5007 NH2 ARG A 624 -29.850 -5.427 13.807 1.00 89.56 N -ATOM 5008 CZ ARG A 624 -31.040 -5.930 13.721 1.00 89.56 C -ATOM 5009 N GLY A 625 -30.894 -12.789 11.616 1.00 92.05 N -ATOM 5010 CA GLY A 625 -30.006 -13.883 12.020 1.00 92.05 C -ATOM 5011 C GLY A 625 -28.982 -14.343 10.969 1.00 92.05 C -ATOM 5012 O GLY A 625 -27.816 -14.521 11.336 1.00 92.05 O -ATOM 5013 N PRO A 626 -29.324 -14.433 9.664 1.00 94.72 N -ATOM 5014 CA PRO A 626 -28.388 -14.837 8.608 1.00 94.72 C -ATOM 5015 C PRO A 626 -27.147 -13.942 8.488 1.00 94.72 C -ATOM 5016 CB PRO A 626 -29.209 -14.804 7.313 1.00 94.72 C -ATOM 5017 O PRO A 626 -26.115 -14.374 7.979 1.00 94.72 O -ATOM 5018 CG PRO A 626 -30.629 -15.079 7.801 1.00 94.72 C -ATOM 5019 CD PRO A 626 -30.663 -14.307 9.107 1.00 94.72 C -ATOM 5020 N VAL A 627 -27.221 -12.699 8.977 1.00 94.73 N -ATOM 5021 CA VAL A 627 -26.091 -11.762 9.007 1.00 94.73 C -ATOM 5022 C VAL A 627 -25.037 -12.202 10.029 1.00 94.73 C -ATOM 5023 CB VAL A 627 -26.588 -10.337 9.315 1.00 94.73 C -ATOM 5024 O VAL A 627 -23.841 -12.141 9.752 1.00 94.73 O -ATOM 5025 CG1 VAL A 627 -25.460 -9.320 9.138 1.00 94.73 C -ATOM 5026 CG2 VAL A 627 -27.749 -9.921 8.397 1.00 94.73 C -ATOM 5027 N LEU A 628 -25.464 -12.709 11.193 1.00 94.79 N -ATOM 5028 CA LEU A 628 -24.555 -13.304 12.180 1.00 94.79 C -ATOM 5029 C LEU A 628 -23.950 -14.615 11.665 1.00 94.79 C -ATOM 5030 CB LEU A 628 -25.289 -13.533 13.515 1.00 94.79 C -ATOM 5031 O LEU A 628 -22.766 -14.860 11.892 1.00 94.79 O -ATOM 5032 CG LEU A 628 -25.655 -12.256 14.291 1.00 94.79 C -ATOM 5033 CD1 LEU A 628 -26.453 -12.646 15.535 1.00 94.79 C -ATOM 5034 CD2 LEU A 628 -24.414 -11.487 14.759 1.00 94.79 C -ATOM 5035 N GLU A 629 -24.723 -15.424 10.932 1.00 95.30 N -ATOM 5036 CA GLU A 629 -24.212 -16.637 10.280 1.00 95.30 C -ATOM 5037 C GLU A 629 -23.109 -16.321 9.270 1.00 95.30 C -ATOM 5038 CB GLU A 629 -25.334 -17.440 9.611 1.00 95.30 C -ATOM 5039 O GLU A 629 -22.023 -16.893 9.360 1.00 95.30 O -ATOM 5040 CG GLU A 629 -26.348 -17.933 10.644 1.00 95.30 C -ATOM 5041 CD GLU A 629 -27.274 -18.998 10.060 1.00 95.30 C -ATOM 5042 OE1 GLU A 629 -28.509 -18.821 10.139 1.00 95.30 O -ATOM 5043 OE2 GLU A 629 -26.754 -20.046 9.612 1.00 95.30 O -ATOM 5044 N ALA A 630 -23.342 -15.364 8.367 1.00 93.27 N -ATOM 5045 CA ALA A 630 -22.348 -14.939 7.386 1.00 93.27 C -ATOM 5046 C ALA A 630 -21.069 -14.399 8.049 1.00 93.27 C -ATOM 5047 CB ALA A 630 -22.995 -13.899 6.465 1.00 93.27 C -ATOM 5048 O ALA A 630 -19.967 -14.767 7.644 1.00 93.27 O -ATOM 5049 N LEU A 631 -21.199 -13.577 9.098 1.00 93.15 N -ATOM 5050 CA LEU A 631 -20.059 -13.017 9.828 1.00 93.15 C -ATOM 5051 C LEU A 631 -19.207 -14.081 10.531 1.00 93.15 C -ATOM 5052 CB LEU A 631 -20.572 -11.992 10.852 1.00 93.15 C -ATOM 5053 O LEU A 631 -17.982 -14.041 10.426 1.00 93.15 O -ATOM 5054 CG LEU A 631 -20.970 -10.639 10.241 1.00 93.15 C -ATOM 5055 CD1 LEU A 631 -21.559 -9.772 11.353 1.00 93.15 C -ATOM 5056 CD2 LEU A 631 -19.762 -9.936 9.615 1.00 93.15 C -ATOM 5057 N VAL A 632 -19.830 -15.032 11.230 1.00 94.82 N -ATOM 5058 CA VAL A 632 -19.112 -16.100 11.947 1.00 94.82 C -ATOM 5059 C VAL A 632 -18.509 -17.109 10.970 1.00 94.82 C -ATOM 5060 CB VAL A 632 -20.042 -16.777 12.967 1.00 94.82 C -ATOM 5061 O VAL A 632 -17.340 -17.461 11.119 1.00 94.82 O -ATOM 5062 CG1 VAL A 632 -19.442 -18.036 13.600 1.00 94.82 C -ATOM 5063 CG2 VAL A 632 -20.377 -15.810 14.111 1.00 94.82 C -ATOM 5064 N ALA A 633 -19.243 -17.506 9.924 1.00 93.79 N -ATOM 5065 CA ALA A 633 -18.726 -18.387 8.878 1.00 93.79 C -ATOM 5066 C ALA A 633 -17.508 -17.770 8.167 1.00 93.79 C -ATOM 5067 CB ALA A 633 -19.861 -18.699 7.893 1.00 93.79 C -ATOM 5068 O ALA A 633 -16.496 -18.443 7.969 1.00 93.79 O -ATOM 5069 N ARG A 634 -17.569 -16.469 7.847 1.00 91.40 N -ATOM 5070 CA ARG A 634 -16.450 -15.702 7.277 1.00 91.40 C -ATOM 5071 C ARG A 634 -15.270 -15.605 8.244 1.00 91.40 C -ATOM 5072 CB ARG A 634 -16.974 -14.319 6.858 1.00 91.40 C -ATOM 5073 O ARG A 634 -14.137 -15.789 7.813 1.00 91.40 O -ATOM 5074 CG ARG A 634 -15.947 -13.447 6.114 1.00 91.40 C -ATOM 5075 CD ARG A 634 -16.525 -12.058 5.796 1.00 91.40 C -ATOM 5076 NE ARG A 634 -17.727 -12.164 4.956 1.00 91.40 N -ATOM 5077 NH1 ARG A 634 -19.052 -10.467 5.802 1.00 91.40 N -ATOM 5078 NH2 ARG A 634 -19.895 -11.930 4.398 1.00 91.40 N -ATOM 5079 CZ ARG A 634 -18.868 -11.518 5.066 1.00 91.40 C -ATOM 5080 N ALA A 635 -15.516 -15.352 9.532 1.00 90.94 N -ATOM 5081 CA ALA A 635 -14.464 -15.261 10.543 1.00 90.94 C -ATOM 5082 C ALA A 635 -13.732 -16.599 10.737 1.00 90.94 C -ATOM 5083 CB ALA A 635 -15.063 -14.736 11.855 1.00 90.94 C -ATOM 5084 O ALA A 635 -12.513 -16.639 10.609 1.00 90.94 O -ATOM 5085 N ILE A 636 -14.456 -17.701 10.968 1.00 92.47 N -ATOM 5086 CA ILE A 636 -13.853 -19.027 11.191 1.00 92.47 C -ATOM 5087 C ILE A 636 -13.106 -19.503 9.944 1.00 92.47 C -ATOM 5088 CB ILE A 636 -14.911 -20.054 11.648 1.00 92.47 C -ATOM 5089 O ILE A 636 -11.968 -19.959 10.046 1.00 92.47 O -ATOM 5090 CG1 ILE A 636 -15.552 -19.632 12.991 1.00 92.47 C -ATOM 5091 CG2 ILE A 636 -14.270 -21.447 11.815 1.00 92.47 C -ATOM 5092 CD1 ILE A 636 -16.847 -20.391 13.293 1.00 92.47 C -ATOM 5093 N ARG A 637 -13.694 -19.338 8.752 1.00 87.34 N -ATOM 5094 CA ARG A 637 -13.017 -19.696 7.502 1.00 87.34 C -ATOM 5095 C ARG A 637 -11.788 -18.820 7.238 1.00 87.34 C -ATOM 5096 CB ARG A 637 -14.037 -19.677 6.358 1.00 87.34 C -ATOM 5097 O ARG A 637 -10.816 -19.311 6.675 1.00 87.34 O -ATOM 5098 CG ARG A 637 -13.487 -20.361 5.102 1.00 87.34 C -ATOM 5099 CD ARG A 637 -14.609 -20.553 4.079 1.00 87.34 C -ATOM 5100 NE ARG A 637 -14.124 -21.304 2.908 1.00 87.34 N -ATOM 5101 NH1 ARG A 637 -14.968 -19.965 1.260 1.00 87.34 N -ATOM 5102 NH2 ARG A 637 -13.483 -21.525 0.734 1.00 87.34 N -ATOM 5103 CZ ARG A 637 -14.199 -20.937 1.646 1.00 87.34 C -ATOM 5104 N ASN A 638 -11.787 -17.556 7.672 1.00 83.98 N -ATOM 5105 CA ASN A 638 -10.591 -16.717 7.613 1.00 83.98 C -ATOM 5106 C ASN A 638 -9.508 -17.191 8.594 1.00 83.98 C -ATOM 5107 CB ASN A 638 -10.949 -15.236 7.804 1.00 83.98 C -ATOM 5108 O ASN A 638 -8.367 -17.275 8.167 1.00 83.98 O -ATOM 5109 CG ASN A 638 -9.768 -14.337 7.479 1.00 83.98 C -ATOM 5110 ND2 ASN A 638 -8.869 -14.113 8.409 1.00 83.98 N -ATOM 5111 OD1 ASN A 638 -9.640 -13.836 6.373 1.00 83.98 O -ATOM 5112 N ILE A 639 -9.845 -17.544 9.845 1.00 86.61 N -ATOM 5113 CA ILE A 639 -8.894 -18.131 10.817 1.00 86.61 C -ATOM 5114 C ILE A 639 -8.227 -19.375 10.215 1.00 86.61 C -ATOM 5115 CB ILE A 639 -9.598 -18.493 12.153 1.00 86.61 C -ATOM 5116 O ILE A 639 -7.003 -19.472 10.192 1.00 86.61 O -ATOM 5117 CG1 ILE A 639 -10.109 -17.243 12.905 1.00 86.61 C -ATOM 5118 CG2 ILE A 639 -8.670 -19.305 13.080 1.00 86.61 C -ATOM 5119 CD1 ILE A 639 -11.144 -17.580 13.991 1.00 86.61 C -ATOM 5120 N GLU A 640 -9.019 -20.302 9.664 1.00 81.12 N -ATOM 5121 CA GLU A 640 -8.491 -21.525 9.047 1.00 81.12 C -ATOM 5122 C GLU A 640 -7.630 -21.234 7.803 1.00 81.12 C -ATOM 5123 CB GLU A 640 -9.642 -22.500 8.730 1.00 81.12 C -ATOM 5124 O GLU A 640 -6.639 -21.929 7.582 1.00 81.12 O -ATOM 5125 CG GLU A 640 -10.222 -23.135 10.010 1.00 81.12 C -ATOM 5126 CD GLU A 640 -11.401 -24.092 9.762 1.00 81.12 C -ATOM 5127 OE1 GLU A 640 -12.138 -24.396 10.735 1.00 81.12 O -ATOM 5128 OE2 GLU A 640 -11.648 -24.506 8.608 1.00 81.12 O -ATOM 5129 N MET A 641 -7.931 -20.178 7.034 1.00 77.96 N -ATOM 5130 CA MET A 641 -7.056 -19.730 5.944 1.00 77.96 C -ATOM 5131 C MET A 641 -5.761 -19.073 6.440 1.00 77.96 C -ATOM 5132 CB MET A 641 -7.779 -18.772 4.982 1.00 77.96 C -ATOM 5133 O MET A 641 -4.704 -19.416 5.926 1.00 77.96 O -ATOM 5134 CG MET A 641 -8.749 -19.484 4.030 1.00 77.96 C -ATOM 5135 SD MET A 641 -9.193 -18.530 2.540 1.00 77.96 S -ATOM 5136 CE MET A 641 -7.652 -18.754 1.604 1.00 77.96 C -ATOM 5137 N THR A 642 -5.812 -18.122 7.381 1.00 77.22 N -ATOM 5138 CA THR A 642 -4.644 -17.312 7.780 1.00 77.22 C -ATOM 5139 C THR A 642 -3.783 -17.945 8.865 1.00 77.22 C -ATOM 5140 CB THR A 642 -5.021 -15.878 8.199 1.00 77.22 C -ATOM 5141 O THR A 642 -2.668 -17.479 9.071 1.00 77.22 O -ATOM 5142 CG2 THR A 642 -5.688 -15.106 7.060 1.00 77.22 C -ATOM 5143 OG1 THR A 642 -5.911 -15.847 9.291 1.00 77.22 O -ATOM 5144 N GLN A 643 -4.281 -18.979 9.554 1.00 78.10 N -ATOM 5145 CA GLN A 643 -3.669 -19.556 10.760 1.00 78.10 C -ATOM 5146 C GLN A 643 -3.443 -18.503 11.867 1.00 78.10 C -ATOM 5147 CB GLN A 643 -2.417 -20.384 10.405 1.00 78.10 C -ATOM 5148 O GLN A 643 -2.507 -18.597 12.658 1.00 78.10 O -ATOM 5149 CG GLN A 643 -2.671 -21.506 9.381 1.00 78.10 C -ATOM 5150 CD GLN A 643 -3.511 -22.646 9.950 1.00 78.10 C -ATOM 5151 NE2 GLN A 643 -4.719 -22.867 9.481 1.00 78.10 N -ATOM 5152 OE1 GLN A 643 -3.084 -23.390 10.817 1.00 78.10 O -ATOM 5153 N GLU A 644 -4.318 -17.492 11.920 1.00 80.35 N -ATOM 5154 CA GLU A 644 -4.337 -16.476 12.974 1.00 80.35 C -ATOM 5155 C GLU A 644 -5.644 -16.567 13.765 1.00 80.35 C -ATOM 5156 CB GLU A 644 -4.191 -15.053 12.418 1.00 80.35 C -ATOM 5157 O GLU A 644 -6.722 -16.311 13.224 1.00 80.35 O -ATOM 5158 CG GLU A 644 -2.807 -14.683 11.860 1.00 80.35 C -ATOM 5159 CD GLU A 644 -2.630 -13.157 11.707 1.00 80.35 C -ATOM 5160 OE1 GLU A 644 -1.519 -12.703 11.371 1.00 80.35 O -ATOM 5161 OE2 GLU A 644 -3.591 -12.403 11.996 1.00 80.35 O -ATOM 5162 N ASP A 645 -5.543 -16.899 15.051 1.00 84.96 N -ATOM 5163 CA ASP A 645 -6.699 -17.082 15.925 1.00 84.96 C -ATOM 5164 C ASP A 645 -7.430 -15.759 16.221 1.00 84.96 C -ATOM 5165 CB ASP A 645 -6.276 -17.763 17.238 1.00 84.96 C -ATOM 5166 O ASP A 645 -6.819 -14.719 16.491 1.00 84.96 O -ATOM 5167 CG ASP A 645 -5.723 -19.185 17.074 1.00 84.96 C -ATOM 5168 OD1 ASP A 645 -6.039 -19.829 16.050 1.00 84.96 O -ATOM 5169 OD2 ASP A 645 -5.016 -19.621 18.010 1.00 84.96 O -ATOM 5170 N VAL A 646 -8.767 -15.821 16.245 1.00 92.83 N -ATOM 5171 CA VAL A 646 -9.642 -14.729 16.696 1.00 92.83 C -ATOM 5172 C VAL A 646 -10.634 -15.280 17.710 1.00 92.83 C -ATOM 5173 CB VAL A 646 -10.384 -14.040 15.534 1.00 92.83 C -ATOM 5174 O VAL A 646 -11.396 -16.202 17.416 1.00 92.83 O -ATOM 5175 CG1 VAL A 646 -11.166 -12.816 16.030 1.00 92.83 C -ATOM 5176 CG2 VAL A 646 -9.424 -13.589 14.429 1.00 92.83 C -ATOM 5177 N ARG A 647 -10.651 -14.696 18.910 1.00 95.64 N -ATOM 5178 CA ARG A 647 -11.507 -15.150 20.004 1.00 95.64 C -ATOM 5179 C ARG A 647 -12.960 -14.726 19.786 1.00 95.64 C -ATOM 5180 CB ARG A 647 -10.920 -14.647 21.326 1.00 95.64 C -ATOM 5181 O ARG A 647 -13.239 -13.543 19.586 1.00 95.64 O -ATOM 5182 CG ARG A 647 -11.670 -15.257 22.509 1.00 95.64 C -ATOM 5183 CD ARG A 647 -10.981 -14.909 23.827 1.00 95.64 C -ATOM 5184 NE ARG A 647 -11.524 -15.768 24.882 1.00 95.64 N -ATOM 5185 NH1 ARG A 647 -10.973 -14.540 26.742 1.00 95.64 N -ATOM 5186 NH2 ARG A 647 -11.938 -16.562 26.913 1.00 95.64 N -ATOM 5187 CZ ARG A 647 -11.474 -15.604 26.182 1.00 95.64 C -ATOM 5188 N LEU A 648 -13.890 -15.673 19.886 1.00 96.45 N -ATOM 5189 CA LEU A 648 -15.332 -15.457 19.729 1.00 96.45 C -ATOM 5190 C LEU A 648 -16.055 -15.562 21.080 1.00 96.45 C -ATOM 5191 CB LEU A 648 -15.917 -16.442 18.696 1.00 96.45 C -ATOM 5192 O LEU A 648 -15.921 -16.558 21.795 1.00 96.45 O -ATOM 5193 CG LEU A 648 -15.213 -16.483 17.323 1.00 96.45 C -ATOM 5194 CD1 LEU A 648 -15.947 -17.460 16.402 1.00 96.45 C -ATOM 5195 CD2 LEU A 648 -15.181 -15.116 16.635 1.00 96.45 C -ATOM 5196 N ILE A 649 -16.846 -14.542 21.425 1.00 97.40 N -ATOM 5197 CA ILE A 649 -17.630 -14.480 22.669 1.00 97.40 C -ATOM 5198 C ILE A 649 -19.113 -14.283 22.339 1.00 97.40 C -ATOM 5199 CB ILE A 649 -17.107 -13.356 23.594 1.00 97.40 C -ATOM 5200 O ILE A 649 -19.542 -13.174 22.022 1.00 97.40 O -ATOM 5201 CG1 ILE A 649 -15.592 -13.427 23.885 1.00 97.40 C -ATOM 5202 CG2 ILE A 649 -17.901 -13.310 24.915 1.00 97.40 C -ATOM 5203 CD1 ILE A 649 -15.109 -14.654 24.663 1.00 97.40 C -ATOM 5204 N GLY A 650 -19.911 -15.344 22.447 1.00 96.04 N -ATOM 5205 CA GLY A 650 -21.368 -15.282 22.331 1.00 96.04 C -ATOM 5206 C GLY A 650 -22.038 -14.953 23.665 1.00 96.04 C -ATOM 5207 O GLY A 650 -21.782 -15.609 24.678 1.00 96.04 O -ATOM 5208 N LEU A 651 -22.941 -13.974 23.673 1.00 94.56 N -ATOM 5209 CA LEU A 651 -23.810 -13.663 24.810 1.00 94.56 C -ATOM 5210 C LEU A 651 -25.263 -13.895 24.386 1.00 94.56 C -ATOM 5211 CB LEU A 651 -23.592 -12.215 25.280 1.00 94.56 C -ATOM 5212 O LEU A 651 -25.709 -13.365 23.373 1.00 94.56 O -ATOM 5213 CG LEU A 651 -22.132 -11.764 25.469 1.00 94.56 C -ATOM 5214 CD1 LEU A 651 -22.099 -10.268 25.778 1.00 94.56 C -ATOM 5215 CD2 LEU A 651 -21.440 -12.503 26.619 1.00 94.56 C -ATOM 5216 N SER A 652 -26.015 -14.687 25.145 1.00 92.44 N -ATOM 5217 CA SER A 652 -27.364 -15.123 24.773 1.00 92.44 C -ATOM 5218 C SER A 652 -28.349 -15.008 25.932 1.00 92.44 C -ATOM 5219 CB SER A 652 -27.312 -16.569 24.269 1.00 92.44 C -ATOM 5220 O SER A 652 -27.973 -15.101 27.105 1.00 92.44 O -ATOM 5221 OG SER A 652 -28.560 -16.938 23.721 1.00 92.44 O -ATOM 5222 N ALA A 653 -29.633 -14.879 25.597 1.00 86.88 N -ATOM 5223 CA ALA A 653 -30.716 -15.263 26.490 1.00 86.88 C -ATOM 5224 C ALA A 653 -30.755 -16.793 26.685 1.00 86.88 C -ATOM 5225 CB ALA A 653 -32.035 -14.720 25.926 1.00 86.88 C -ATOM 5226 O ALA A 653 -30.081 -17.567 26.000 1.00 86.88 O -ATOM 5227 N THR A 654 -31.559 -17.230 27.647 1.00 88.67 N -ATOM 5228 CA THR A 654 -31.766 -18.632 28.024 1.00 88.67 C -ATOM 5229 C THR A 654 -32.797 -19.301 27.118 1.00 88.67 C -ATOM 5230 CB THR A 654 -32.237 -18.687 29.481 1.00 88.67 C -ATOM 5231 O THR A 654 -33.987 -19.308 27.432 1.00 88.67 O -ATOM 5232 CG2 THR A 654 -31.115 -18.316 30.431 1.00 88.67 C -ATOM 5233 OG1 THR A 654 -33.259 -17.736 29.677 1.00 88.67 O -ATOM 5234 N LEU A 655 -32.346 -19.857 25.994 1.00 88.58 N -ATOM 5235 CA LEU A 655 -33.183 -20.553 25.010 1.00 88.58 C -ATOM 5236 C LEU A 655 -32.578 -21.928 24.646 1.00 88.58 C -ATOM 5237 CB LEU A 655 -33.352 -19.658 23.764 1.00 88.58 C -ATOM 5238 O LEU A 655 -31.380 -22.132 24.869 1.00 88.58 O -ATOM 5239 CG LEU A 655 -34.094 -18.327 24.008 1.00 88.58 C -ATOM 5240 CD1 LEU A 655 -34.078 -17.487 22.733 1.00 88.58 C -ATOM 5241 CD2 LEU A 655 -35.555 -18.529 24.419 1.00 88.58 C -ATOM 5242 N PRO A 656 -33.372 -22.885 24.122 1.00 90.75 N -ATOM 5243 CA PRO A 656 -32.880 -24.142 23.555 1.00 90.75 C -ATOM 5244 C PRO A 656 -31.958 -23.947 22.339 1.00 90.75 C -ATOM 5245 CB PRO A 656 -34.126 -24.959 23.184 1.00 90.75 C -ATOM 5246 O PRO A 656 -31.791 -22.842 21.830 1.00 90.75 O -ATOM 5247 CG PRO A 656 -35.235 -24.348 24.035 1.00 90.75 C -ATOM 5248 CD PRO A 656 -34.824 -22.882 24.094 1.00 90.75 C -ATOM 5249 N ASN A 657 -31.363 -25.047 21.869 1.00 93.99 N -ATOM 5250 CA ASN A 657 -30.348 -25.095 20.803 1.00 93.99 C -ATOM 5251 C ASN A 657 -29.038 -24.337 21.141 1.00 93.99 C -ATOM 5252 CB ASN A 657 -30.961 -24.740 19.426 1.00 93.99 C -ATOM 5253 O ASN A 657 -28.207 -24.107 20.264 1.00 93.99 O -ATOM 5254 CG ASN A 657 -32.191 -25.545 19.021 1.00 93.99 C -ATOM 5255 ND2 ASN A 657 -32.815 -25.164 17.932 1.00 93.99 N -ATOM 5256 OD1 ASN A 657 -32.618 -26.480 19.684 1.00 93.99 O -ATOM 5257 N TYR A 658 -28.788 -24.004 22.416 1.00 93.56 N -ATOM 5258 CA TYR A 658 -27.542 -23.357 22.856 1.00 93.56 C -ATOM 5259 C TYR A 658 -26.284 -24.210 22.585 1.00 93.56 C -ATOM 5260 CB TYR A 658 -27.644 -22.960 24.342 1.00 93.56 C -ATOM 5261 O TYR A 658 -25.217 -23.664 22.321 1.00 93.56 O -ATOM 5262 CG TYR A 658 -27.761 -24.113 25.326 1.00 93.56 C -ATOM 5263 CD1 TYR A 658 -29.023 -24.544 25.783 1.00 93.56 C -ATOM 5264 CD2 TYR A 658 -26.601 -24.786 25.754 1.00 93.56 C -ATOM 5265 CE1 TYR A 658 -29.126 -25.691 26.597 1.00 93.56 C -ATOM 5266 CE2 TYR A 658 -26.702 -25.932 26.565 1.00 93.56 C -ATOM 5267 OH TYR A 658 -28.079 -27.632 27.543 1.00 93.56 O -ATOM 5268 CZ TYR A 658 -27.968 -26.420 26.941 1.00 93.56 C -ATOM 5269 N GLU A 659 -26.397 -25.542 22.586 1.00 94.26 N -ATOM 5270 CA GLU A 659 -25.299 -26.467 22.245 1.00 94.26 C -ATOM 5271 C GLU A 659 -24.984 -26.458 20.741 1.00 94.26 C -ATOM 5272 CB GLU A 659 -25.634 -27.897 22.719 1.00 94.26 C -ATOM 5273 O GLU A 659 -23.858 -26.740 20.323 1.00 94.26 O -ATOM 5274 CG GLU A 659 -25.955 -27.896 24.220 1.00 94.26 C -ATOM 5275 CD GLU A 659 -26.163 -29.260 24.887 1.00 94.26 C -ATOM 5276 OE1 GLU A 659 -26.408 -29.230 26.120 1.00 94.26 O -ATOM 5277 OE2 GLU A 659 -26.100 -30.293 24.187 1.00 94.26 O -ATOM 5278 N ASP A 660 -25.960 -26.089 19.911 1.00 95.04 N -ATOM 5279 CA ASP A 660 -25.781 -25.875 18.476 1.00 95.04 C -ATOM 5280 C ASP A 660 -25.041 -24.551 18.254 1.00 95.04 C -ATOM 5281 CB ASP A 660 -27.134 -25.887 17.736 1.00 95.04 C -ATOM 5282 O ASP A 660 -24.083 -24.502 17.486 1.00 95.04 O -ATOM 5283 CG ASP A 660 -28.010 -27.129 17.936 1.00 95.04 C -ATOM 5284 OD1 ASP A 660 -27.622 -28.060 18.675 1.00 95.04 O -ATOM 5285 OD2 ASP A 660 -29.082 -27.169 17.303 1.00 95.04 O -ATOM 5286 N VAL A 661 -25.425 -23.495 18.989 1.00 95.72 N -ATOM 5287 CA VAL A 661 -24.753 -22.182 18.948 1.00 95.72 C -ATOM 5288 C VAL A 661 -23.309 -22.293 19.456 1.00 95.72 C -ATOM 5289 CB VAL A 661 -25.544 -21.114 19.736 1.00 95.72 C -ATOM 5290 O VAL A 661 -22.409 -21.689 18.879 1.00 95.72 O -ATOM 5291 CG1 VAL A 661 -24.878 -19.733 19.677 1.00 95.72 C -ATOM 5292 CG2 VAL A 661 -26.964 -20.934 19.183 1.00 95.72 C -ATOM 5293 N ALA A 662 -23.054 -23.119 20.477 1.00 95.22 N -ATOM 5294 CA ALA A 662 -21.699 -23.427 20.939 1.00 95.22 C -ATOM 5295 C ALA A 662 -20.863 -24.099 19.837 1.00 95.22 C -ATOM 5296 CB ALA A 662 -21.795 -24.327 22.178 1.00 95.22 C -ATOM 5297 O ALA A 662 -19.730 -23.697 19.581 1.00 95.22 O -ATOM 5298 N THR A 663 -21.450 -25.074 19.136 1.00 95.29 N -ATOM 5299 CA THR A 663 -20.798 -25.785 18.022 1.00 95.29 C -ATOM 5300 C THR A 663 -20.462 -24.825 16.872 1.00 95.29 C -ATOM 5301 CB THR A 663 -21.693 -26.933 17.524 1.00 95.29 C -ATOM 5302 O THR A 663 -19.350 -24.849 16.348 1.00 95.29 O -ATOM 5303 CG2 THR A 663 -21.002 -27.811 16.482 1.00 95.29 C -ATOM 5304 OG1 THR A 663 -22.054 -27.790 18.594 1.00 95.29 O -ATOM 5305 N PHE A 664 -21.395 -23.933 16.531 1.00 96.01 N -ATOM 5306 CA PHE A 664 -21.251 -22.884 15.516 1.00 96.01 C -ATOM 5307 C PHE A 664 -20.140 -21.878 15.849 1.00 96.01 C -ATOM 5308 CB PHE A 664 -22.629 -22.223 15.380 1.00 96.01 C -ATOM 5309 O PHE A 664 -19.330 -21.556 14.987 1.00 96.01 O -ATOM 5310 CG PHE A 664 -22.692 -20.867 14.710 1.00 96.01 C -ATOM 5311 CD1 PHE A 664 -23.083 -19.746 15.467 1.00 96.01 C -ATOM 5312 CD2 PHE A 664 -22.422 -20.729 13.335 1.00 96.01 C -ATOM 5313 CE1 PHE A 664 -23.230 -18.495 14.848 1.00 96.01 C -ATOM 5314 CE2 PHE A 664 -22.571 -19.476 12.716 1.00 96.01 C -ATOM 5315 CZ PHE A 664 -22.991 -18.366 13.473 1.00 96.01 C -ATOM 5316 N LEU A 665 -20.022 -21.457 17.111 1.00 95.45 N -ATOM 5317 CA LEU A 665 -18.933 -20.591 17.584 1.00 95.45 C -ATOM 5318 C LEU A 665 -17.598 -21.322 17.836 1.00 95.45 C -ATOM 5319 CB LEU A 665 -19.395 -19.853 18.853 1.00 95.45 C -ATOM 5320 O LEU A 665 -16.655 -20.703 18.338 1.00 95.45 O -ATOM 5321 CG LEU A 665 -20.521 -18.827 18.677 1.00 95.45 C -ATOM 5322 CD1 LEU A 665 -20.769 -18.183 20.044 1.00 95.45 C -ATOM 5323 CD2 LEU A 665 -20.165 -17.734 17.671 1.00 95.45 C -ATOM 5324 N ARG A 666 -17.502 -22.628 17.540 1.00 95.19 N -ATOM 5325 CA ARG A 666 -16.345 -23.486 17.874 1.00 95.19 C -ATOM 5326 C ARG A 666 -15.957 -23.402 19.367 1.00 95.19 C -ATOM 5327 CB ARG A 666 -15.162 -23.199 16.920 1.00 95.19 C -ATOM 5328 O ARG A 666 -14.784 -23.408 19.719 1.00 95.19 O -ATOM 5329 CG ARG A 666 -15.467 -23.340 15.417 1.00 95.19 C -ATOM 5330 CD ARG A 666 -15.669 -24.797 14.969 1.00 95.19 C -ATOM 5331 NE ARG A 666 -15.684 -24.939 13.494 1.00 95.19 N -ATOM 5332 NH1 ARG A 666 -13.417 -24.747 13.099 1.00 95.19 N -ATOM 5333 NH2 ARG A 666 -14.743 -25.091 11.403 1.00 95.19 N -ATOM 5334 CZ ARG A 666 -14.633 -24.932 12.686 1.00 95.19 C -ATOM 5335 N VAL A 667 -16.954 -23.295 20.248 1.00 95.74 N -ATOM 5336 CA VAL A 667 -16.799 -23.259 21.712 1.00 95.74 C -ATOM 5337 C VAL A 667 -16.656 -24.684 22.239 1.00 95.74 C -ATOM 5338 CB VAL A 667 -18.024 -22.573 22.357 1.00 95.74 C -ATOM 5339 O VAL A 667 -17.570 -25.487 22.054 1.00 95.74 O -ATOM 5340 CG1 VAL A 667 -18.073 -22.682 23.885 1.00 95.74 C -ATOM 5341 CG2 VAL A 667 -18.070 -21.083 22.007 1.00 95.74 C -ATOM 5342 N ASP A 668 -15.567 -24.989 22.950 1.00 94.00 N -ATOM 5343 CA ASP A 668 -15.437 -26.249 23.693 1.00 94.00 C -ATOM 5344 C ASP A 668 -16.530 -26.345 24.782 1.00 94.00 C -ATOM 5345 CB ASP A 668 -14.033 -26.365 24.311 1.00 94.00 C -ATOM 5346 O ASP A 668 -16.504 -25.557 25.740 1.00 94.00 O -ATOM 5347 CG ASP A 668 -13.843 -27.618 25.183 1.00 94.00 C -ATOM 5348 OD1 ASP A 668 -14.761 -28.462 25.273 1.00 94.00 O -ATOM 5349 OD2 ASP A 668 -12.782 -27.710 25.836 1.00 94.00 O -ATOM 5350 N PRO A 669 -17.467 -27.315 24.705 1.00 92.52 N -ATOM 5351 CA PRO A 669 -18.524 -27.474 25.700 1.00 92.52 C -ATOM 5352 C PRO A 669 -18.013 -27.760 27.120 1.00 92.52 C -ATOM 5353 CB PRO A 669 -19.409 -28.618 25.189 1.00 92.52 C -ATOM 5354 O PRO A 669 -18.736 -27.508 28.081 1.00 92.52 O -ATOM 5355 CG PRO A 669 -19.144 -28.635 23.686 1.00 92.52 C -ATOM 5356 CD PRO A 669 -17.666 -28.272 23.624 1.00 92.52 C -ATOM 5357 N ALA A 670 -16.783 -28.264 27.278 1.00 91.69 N -ATOM 5358 CA ALA A 670 -16.188 -28.566 28.578 1.00 91.69 C -ATOM 5359 C ALA A 670 -15.533 -27.351 29.265 1.00 91.69 C -ATOM 5360 CB ALA A 670 -15.179 -29.704 28.384 1.00 91.69 C -ATOM 5361 O ALA A 670 -15.341 -27.380 30.483 1.00 91.69 O -ATOM 5362 N LYS A 671 -15.176 -26.297 28.511 1.00 91.48 N -ATOM 5363 CA LYS A 671 -14.421 -25.131 29.019 1.00 91.48 C -ATOM 5364 C LYS A 671 -15.101 -23.778 28.792 1.00 91.48 C -ATOM 5365 CB LYS A 671 -13.005 -25.111 28.406 1.00 91.48 C -ATOM 5366 O LYS A 671 -14.997 -22.904 29.653 1.00 91.48 O -ATOM 5367 CG LYS A 671 -12.120 -26.287 28.858 1.00 91.48 C -ATOM 5368 CD LYS A 671 -10.620 -26.054 28.566 1.00 91.48 C -ATOM 5369 CE LYS A 671 -9.991 -26.992 27.523 1.00 91.48 C -ATOM 5370 NZ LYS A 671 -10.376 -26.638 26.139 1.00 91.48 N -ATOM 5371 N GLY A 672 -15.756 -23.590 27.647 1.00 93.03 N -ATOM 5372 CA GLY A 672 -16.272 -22.293 27.199 1.00 93.03 C -ATOM 5373 C GLY A 672 -17.794 -22.129 27.255 1.00 93.03 C -ATOM 5374 O GLY A 672 -18.287 -21.003 27.155 1.00 93.03 O -ATOM 5375 N LEU A 673 -18.554 -23.215 27.426 1.00 95.44 N -ATOM 5376 CA LEU A 673 -20.018 -23.177 27.458 1.00 95.44 C -ATOM 5377 C LEU A 673 -20.566 -22.977 28.880 1.00 95.44 C -ATOM 5378 CB LEU A 673 -20.562 -24.450 26.789 1.00 95.44 C -ATOM 5379 O LEU A 673 -20.336 -23.789 29.774 1.00 95.44 O -ATOM 5380 CG LEU A 673 -22.098 -24.533 26.723 1.00 95.44 C -ATOM 5381 CD1 LEU A 673 -22.705 -23.316 26.021 1.00 95.44 C -ATOM 5382 CD2 LEU A 673 -22.507 -25.791 25.958 1.00 95.44 C -ATOM 5383 N PHE A 674 -21.357 -21.920 29.079 1.00 94.51 N -ATOM 5384 CA PHE A 674 -21.955 -21.577 30.368 1.00 94.51 C -ATOM 5385 C PHE A 674 -23.457 -21.290 30.242 1.00 94.51 C -ATOM 5386 CB PHE A 674 -21.212 -20.376 30.967 1.00 94.51 C -ATOM 5387 O PHE A 674 -23.863 -20.272 29.678 1.00 94.51 O -ATOM 5388 CG PHE A 674 -19.756 -20.641 31.301 1.00 94.51 C -ATOM 5389 CD1 PHE A 674 -19.405 -21.188 32.550 1.00 94.51 C -ATOM 5390 CD2 PHE A 674 -18.752 -20.361 30.355 1.00 94.51 C -ATOM 5391 CE1 PHE A 674 -18.057 -21.455 32.852 1.00 94.51 C -ATOM 5392 CE2 PHE A 674 -17.408 -20.646 30.650 1.00 94.51 C -ATOM 5393 CZ PHE A 674 -17.060 -21.193 31.896 1.00 94.51 C -ATOM 5394 N TYR A 675 -24.285 -22.161 30.826 1.00 93.67 N -ATOM 5395 CA TYR A 675 -25.744 -22.019 30.863 1.00 93.67 C -ATOM 5396 C TYR A 675 -26.253 -21.705 32.279 1.00 93.67 C -ATOM 5397 CB TYR A 675 -26.394 -23.284 30.284 1.00 93.67 C -ATOM 5398 O TYR A 675 -25.972 -22.436 33.232 1.00 93.67 O -ATOM 5399 CG TYR A 675 -27.893 -23.159 30.081 1.00 93.67 C -ATOM 5400 CD1 TYR A 675 -28.780 -23.411 31.148 1.00 93.67 C -ATOM 5401 CD2 TYR A 675 -28.398 -22.786 28.820 1.00 93.67 C -ATOM 5402 CE1 TYR A 675 -30.169 -23.282 30.951 1.00 93.67 C -ATOM 5403 CE2 TYR A 675 -29.785 -22.661 28.620 1.00 93.67 C -ATOM 5404 OH TYR A 675 -32.011 -22.821 29.489 1.00 93.67 O -ATOM 5405 CZ TYR A 675 -30.673 -22.913 29.686 1.00 93.67 C -ATOM 5406 N PHE A 676 -27.044 -20.640 32.413 1.00 91.81 N -ATOM 5407 CA PHE A 676 -27.694 -20.222 33.656 1.00 91.81 C -ATOM 5408 C PHE A 676 -29.169 -19.931 33.401 1.00 91.81 C -ATOM 5409 CB PHE A 676 -27.019 -18.952 34.193 1.00 91.81 C -ATOM 5410 O PHE A 676 -29.481 -18.919 32.791 1.00 91.81 O -ATOM 5411 CG PHE A 676 -25.552 -19.101 34.498 1.00 91.81 C -ATOM 5412 CD1 PHE A 676 -25.136 -19.741 35.677 1.00 91.81 C -ATOM 5413 CD2 PHE A 676 -24.602 -18.614 33.587 1.00 91.81 C -ATOM 5414 CE1 PHE A 676 -23.766 -19.896 35.944 1.00 91.81 C -ATOM 5415 CE2 PHE A 676 -23.234 -18.746 33.868 1.00 91.81 C -ATOM 5416 CZ PHE A 676 -22.810 -19.388 35.044 1.00 91.81 C -ATOM 5417 N ASP A 677 -30.072 -20.777 33.895 1.00 89.32 N -ATOM 5418 CA ASP A 677 -31.520 -20.588 33.735 1.00 89.32 C -ATOM 5419 C ASP A 677 -32.076 -19.317 34.419 1.00 89.32 C -ATOM 5420 CB ASP A 677 -32.244 -21.846 34.240 1.00 89.32 C -ATOM 5421 O ASP A 677 -31.402 -18.620 35.185 1.00 89.32 O -ATOM 5422 CG ASP A 677 -31.993 -22.097 35.719 1.00 89.32 C -ATOM 5423 OD1 ASP A 677 -32.520 -21.341 36.563 1.00 89.32 O -ATOM 5424 OD2 ASP A 677 -31.249 -23.047 36.041 1.00 89.32 O -ATOM 5425 N ASN A 678 -33.365 -19.049 34.189 1.00 87.40 N -ATOM 5426 CA ASN A 678 -34.091 -17.893 34.728 1.00 87.40 C -ATOM 5427 C ASN A 678 -34.018 -17.712 36.266 1.00 87.40 C -ATOM 5428 CB ASN A 678 -35.559 -17.973 34.258 1.00 87.40 C -ATOM 5429 O ASN A 678 -34.278 -16.605 36.741 1.00 87.40 O -ATOM 5430 CG ASN A 678 -35.781 -17.587 32.807 1.00 87.40 C -ATOM 5431 ND2 ASN A 678 -36.971 -17.807 32.297 1.00 87.40 N -ATOM 5432 OD1 ASN A 678 -34.922 -17.038 32.148 1.00 87.40 O -ATOM 5433 N SER A 679 -33.641 -18.723 37.065 1.00 87.44 N -ATOM 5434 CA SER A 679 -33.426 -18.554 38.518 1.00 87.44 C -ATOM 5435 C SER A 679 -32.197 -17.702 38.873 1.00 87.44 C -ATOM 5436 CB SER A 679 -33.349 -19.902 39.244 1.00 87.44 C -ATOM 5437 O SER A 679 -32.064 -17.270 40.018 1.00 87.44 O -ATOM 5438 OG SER A 679 -32.145 -20.586 38.961 1.00 87.44 O -ATOM 5439 N PHE A 680 -31.314 -17.421 37.907 1.00 88.66 N -ATOM 5440 CA PHE A 680 -30.162 -16.528 38.074 1.00 88.66 C -ATOM 5441 C PHE A 680 -30.457 -15.052 37.735 1.00 88.66 C -ATOM 5442 CB PHE A 680 -28.969 -17.073 37.277 1.00 88.66 C -ATOM 5443 O PHE A 680 -29.548 -14.220 37.802 1.00 88.66 O -ATOM 5444 CG PHE A 680 -28.374 -18.356 37.829 1.00 88.66 C -ATOM 5445 CD1 PHE A 680 -27.319 -18.299 38.761 1.00 88.66 C -ATOM 5446 CD2 PHE A 680 -28.850 -19.607 37.395 1.00 88.66 C -ATOM 5447 CE1 PHE A 680 -26.748 -19.485 39.261 1.00 88.66 C -ATOM 5448 CE2 PHE A 680 -28.270 -20.791 37.879 1.00 88.66 C -ATOM 5449 CZ PHE A 680 -27.225 -20.732 38.819 1.00 88.66 C -ATOM 5450 N ARG A 681 -31.704 -14.693 37.391 1.00 86.55 N -ATOM 5451 CA ARG A 681 -32.108 -13.290 37.183 1.00 86.55 C -ATOM 5452 C ARG A 681 -31.910 -12.504 38.496 1.00 86.55 C -ATOM 5453 CB ARG A 681 -33.564 -13.252 36.680 1.00 86.55 C -ATOM 5454 O ARG A 681 -32.364 -12.973 39.538 1.00 86.55 O -ATOM 5455 CG ARG A 681 -33.960 -11.900 36.062 1.00 86.55 C -ATOM 5456 CD ARG A 681 -35.425 -11.930 35.603 1.00 86.55 C -ATOM 5457 NE ARG A 681 -35.818 -10.711 34.866 1.00 86.55 N -ATOM 5458 NH1 ARG A 681 -36.238 -9.302 36.648 1.00 86.55 N -ATOM 5459 NH2 ARG A 681 -36.641 -8.592 34.621 1.00 86.55 N -ATOM 5460 CZ ARG A 681 -36.216 -9.557 35.374 1.00 86.55 C -ATOM 5461 N PRO A 682 -31.254 -11.324 38.491 1.00 83.15 N -ATOM 5462 CA PRO A 682 -30.838 -10.640 39.726 1.00 83.15 C -ATOM 5463 C PRO A 682 -32.006 -10.168 40.601 1.00 83.15 C -ATOM 5464 CB PRO A 682 -29.988 -9.452 39.264 1.00 83.15 C -ATOM 5465 O PRO A 682 -31.842 -10.014 41.808 1.00 83.15 O -ATOM 5466 CG PRO A 682 -30.527 -9.163 37.865 1.00 83.15 C -ATOM 5467 CD PRO A 682 -30.804 -10.567 37.331 1.00 83.15 C -ATOM 5468 N VAL A 683 -33.176 -9.962 39.993 1.00 87.41 N -ATOM 5469 CA VAL A 683 -34.463 -9.819 40.675 1.00 87.41 C -ATOM 5470 C VAL A 683 -35.399 -10.883 40.081 1.00 87.41 C -ATOM 5471 CB VAL A 683 -35.037 -8.396 40.512 1.00 87.41 C -ATOM 5472 O VAL A 683 -35.566 -10.895 38.855 1.00 87.41 O -ATOM 5473 CG1 VAL A 683 -36.324 -8.251 41.325 1.00 87.41 C -ATOM 5474 CG2 VAL A 683 -34.060 -7.317 40.993 1.00 87.41 C -ATOM 5475 N PRO A 684 -35.994 -11.785 40.885 1.00 89.59 N -ATOM 5476 CA PRO A 684 -36.979 -12.758 40.409 1.00 89.59 C -ATOM 5477 C PRO A 684 -38.159 -12.086 39.698 1.00 89.59 C -ATOM 5478 CB PRO A 684 -37.436 -13.512 41.661 1.00 89.59 C -ATOM 5479 O PRO A 684 -38.620 -11.039 40.144 1.00 89.59 O -ATOM 5480 CG PRO A 684 -36.217 -13.437 42.575 1.00 89.59 C -ATOM 5481 CD PRO A 684 -35.689 -12.033 42.287 1.00 89.59 C -ATOM 5482 N LEU A 685 -38.647 -12.677 38.604 1.00 89.62 N -ATOM 5483 CA LEU A 685 -39.716 -12.107 37.774 1.00 89.62 C -ATOM 5484 C LEU A 685 -41.000 -12.937 37.870 1.00 89.62 C -ATOM 5485 CB LEU A 685 -39.214 -11.993 36.322 1.00 89.62 C -ATOM 5486 O LEU A 685 -41.011 -14.098 37.468 1.00 89.62 O -ATOM 5487 CG LEU A 685 -40.233 -11.382 35.339 1.00 89.62 C -ATOM 5488 CD1 LEU A 685 -40.579 -9.941 35.711 1.00 89.62 C -ATOM 5489 CD2 LEU A 685 -39.647 -11.383 33.926 1.00 89.62 C -ATOM 5490 N GLU A 686 -42.070 -12.320 38.361 1.00 93.03 N -ATOM 5491 CA GLU A 686 -43.447 -12.812 38.257 1.00 93.03 C -ATOM 5492 C GLU A 686 -44.029 -12.386 36.900 1.00 93.03 C -ATOM 5493 CB GLU A 686 -44.240 -12.250 39.449 1.00 93.03 C -ATOM 5494 O GLU A 686 -43.748 -11.276 36.444 1.00 93.03 O -ATOM 5495 CG GLU A 686 -45.499 -13.053 39.811 1.00 93.03 C -ATOM 5496 CD GLU A 686 -45.841 -12.854 41.294 1.00 93.03 C -ATOM 5497 OE1 GLU A 686 -46.882 -12.266 41.651 1.00 93.03 O -ATOM 5498 OE2 GLU A 686 -44.993 -13.188 42.159 1.00 93.03 O -ATOM 5499 N GLN A 687 -44.786 -13.254 36.223 1.00 92.37 N -ATOM 5500 CA GLN A 687 -45.233 -13.022 34.842 1.00 92.37 C -ATOM 5501 C GLN A 687 -46.755 -13.177 34.721 1.00 92.37 C -ATOM 5502 CB GLN A 687 -44.534 -13.967 33.842 1.00 92.37 C -ATOM 5503 O GLN A 687 -47.307 -14.192 35.150 1.00 92.37 O -ATOM 5504 CG GLN A 687 -43.041 -14.275 34.076 1.00 92.37 C -ATOM 5505 CD GLN A 687 -42.523 -15.432 33.215 1.00 92.37 C -ATOM 5506 NE2 GLN A 687 -41.277 -15.819 33.366 1.00 92.37 N -ATOM 5507 OE1 GLN A 687 -43.214 -16.030 32.400 1.00 92.37 O -ATOM 5508 N THR A 688 -47.419 -12.219 34.074 1.00 94.22 N -ATOM 5509 CA THR A 688 -48.875 -12.206 33.864 1.00 94.22 C -ATOM 5510 C THR A 688 -49.189 -11.973 32.387 1.00 94.22 C -ATOM 5511 CB THR A 688 -49.546 -11.134 34.740 1.00 94.22 C -ATOM 5512 O THR A 688 -49.075 -10.860 31.880 1.00 94.22 O -ATOM 5513 CG2 THR A 688 -51.071 -11.141 34.614 1.00 94.22 C -ATOM 5514 OG1 THR A 688 -49.260 -11.376 36.098 1.00 94.22 O -ATOM 5515 N TYR A 689 -49.612 -13.017 31.685 1.00 93.52 N -ATOM 5516 CA TYR A 689 -50.004 -12.968 30.275 1.00 93.52 C -ATOM 5517 C TYR A 689 -51.510 -12.762 30.174 1.00 93.52 C -ATOM 5518 CB TYR A 689 -49.593 -14.265 29.568 1.00 93.52 C -ATOM 5519 O TYR A 689 -52.256 -13.429 30.884 1.00 93.52 O -ATOM 5520 CG TYR A 689 -48.115 -14.562 29.668 1.00 93.52 C -ATOM 5521 CD1 TYR A 689 -47.253 -14.193 28.619 1.00 93.52 C -ATOM 5522 CD2 TYR A 689 -47.599 -15.168 30.831 1.00 93.52 C -ATOM 5523 CE1 TYR A 689 -45.871 -14.413 28.743 1.00 93.52 C -ATOM 5524 CE2 TYR A 689 -46.217 -15.371 30.966 1.00 93.52 C -ATOM 5525 OH TYR A 689 -44.022 -15.186 30.049 1.00 93.52 O -ATOM 5526 CZ TYR A 689 -45.353 -14.990 29.921 1.00 93.52 C -ATOM 5527 N VAL A 690 -51.972 -11.876 29.296 1.00 94.17 N -ATOM 5528 CA VAL A 690 -53.395 -11.556 29.128 1.00 94.17 C -ATOM 5529 C VAL A 690 -53.766 -11.637 27.649 1.00 94.17 C -ATOM 5530 CB VAL A 690 -53.747 -10.187 29.747 1.00 94.17 C -ATOM 5531 O VAL A 690 -53.515 -10.709 26.884 1.00 94.17 O -ATOM 5532 CG1 VAL A 690 -55.267 -10.080 29.857 1.00 94.17 C -ATOM 5533 CG2 VAL A 690 -53.179 -9.994 31.163 1.00 94.17 C -ATOM 5534 N GLY A 691 -54.337 -12.771 27.241 1.00 93.05 N -ATOM 5535 CA GLY A 691 -54.726 -13.051 25.859 1.00 93.05 C -ATOM 5536 C GLY A 691 -56.183 -12.681 25.601 1.00 93.05 C -ATOM 5537 O GLY A 691 -57.086 -13.364 26.089 1.00 93.05 O -ATOM 5538 N ILE A 692 -56.426 -11.619 24.833 1.00 92.06 N -ATOM 5539 CA ILE A 692 -57.771 -11.129 24.501 1.00 92.06 C -ATOM 5540 C ILE A 692 -58.425 -12.057 23.465 1.00 92.06 C -ATOM 5541 CB ILE A 692 -57.737 -9.641 24.067 1.00 92.06 C -ATOM 5542 O ILE A 692 -57.828 -12.371 22.435 1.00 92.06 O -ATOM 5543 CG1 ILE A 692 -57.076 -8.758 25.158 1.00 92.06 C -ATOM 5544 CG2 ILE A 692 -59.168 -9.143 23.780 1.00 92.06 C -ATOM 5545 CD1 ILE A 692 -56.897 -7.282 24.774 1.00 92.06 C -ATOM 5546 N THR A 693 -59.652 -12.508 23.750 1.00 90.17 N -ATOM 5547 CA THR A 693 -60.430 -13.459 22.930 1.00 90.17 C -ATOM 5548 C THR A 693 -61.536 -12.800 22.099 1.00 90.17 C -ATOM 5549 CB THR A 693 -61.048 -14.575 23.791 1.00 90.17 C -ATOM 5550 O THR A 693 -62.114 -13.444 21.225 1.00 90.17 O -ATOM 5551 CG2 THR A 693 -60.006 -15.448 24.484 1.00 90.17 C -ATOM 5552 OG1 THR A 693 -61.872 -14.068 24.818 1.00 90.17 O -ATOM 5553 N GLU A 694 -61.843 -11.524 22.351 1.00 86.72 N -ATOM 5554 CA GLU A 694 -62.790 -10.739 21.550 1.00 86.72 C -ATOM 5555 C GLU A 694 -62.226 -10.455 20.147 1.00 86.72 C -ATOM 5556 CB GLU A 694 -63.160 -9.461 22.322 1.00 86.72 C -ATOM 5557 O GLU A 694 -61.132 -9.908 19.998 1.00 86.72 O -ATOM 5558 CG GLU A 694 -64.049 -8.450 21.581 1.00 86.72 C -ATOM 5559 CD GLU A 694 -65.410 -8.996 21.114 1.00 86.72 C -ATOM 5560 OE1 GLU A 694 -65.431 -9.653 20.048 1.00 86.72 O -ATOM 5561 OE2 GLU A 694 -66.445 -8.700 21.765 1.00 86.72 O -ATOM 5562 N LYS A 695 -63.003 -10.814 19.117 1.00 79.91 N -ATOM 5563 CA LYS A 695 -62.642 -10.642 17.704 1.00 79.91 C -ATOM 5564 C LYS A 695 -62.996 -9.255 17.170 1.00 79.91 C -ATOM 5565 CB LYS A 695 -63.303 -11.726 16.835 1.00 79.91 C -ATOM 5566 O LYS A 695 -62.299 -8.762 16.290 1.00 79.91 O -ATOM 5567 CG LYS A 695 -62.760 -13.139 17.105 1.00 79.91 C -ATOM 5568 CD LYS A 695 -63.249 -14.114 16.023 1.00 79.91 C -ATOM 5569 CE LYS A 695 -62.610 -15.496 16.204 1.00 79.91 C -ATOM 5570 NZ LYS A 695 -62.809 -16.351 15.004 1.00 79.91 N -ATOM 5571 N LYS A 696 -64.053 -8.604 17.680 1.00 78.02 N -ATOM 5572 CA LYS A 696 -64.423 -7.252 17.227 1.00 78.02 C -ATOM 5573 C LYS A 696 -63.344 -6.249 17.636 1.00 78.02 C -ATOM 5574 CB LYS A 696 -65.807 -6.824 17.744 1.00 78.02 C -ATOM 5575 O LYS A 696 -63.221 -5.910 18.811 1.00 78.02 O -ATOM 5576 CG LYS A 696 -66.966 -7.434 16.934 1.00 78.02 C -ATOM 5577 CD LYS A 696 -68.190 -6.500 16.937 1.00 78.02 C -ATOM 5578 CE LYS A 696 -69.306 -7.012 16.014 1.00 78.02 C -ATOM 5579 NZ LYS A 696 -70.089 -5.891 15.429 1.00 78.02 N -ATOM 5580 N ALA A 697 -62.603 -5.738 16.658 1.00 73.64 N -ATOM 5581 CA ALA A 697 -61.377 -4.973 16.867 1.00 73.64 C -ATOM 5582 C ALA A 697 -61.555 -3.712 17.752 1.00 73.64 C -ATOM 5583 CB ALA A 697 -60.824 -4.682 15.469 1.00 73.64 C -ATOM 5584 O ALA A 697 -60.725 -3.454 18.624 1.00 73.64 O -ATOM 5585 N ILE A 698 -62.680 -2.989 17.640 1.00 74.67 N -ATOM 5586 CA ILE A 698 -63.013 -1.857 18.537 1.00 74.67 C -ATOM 5587 C ILE A 698 -63.137 -2.316 19.999 1.00 74.67 C -ATOM 5588 CB ILE A 698 -64.341 -1.165 18.143 1.00 74.67 C -ATOM 5589 O ILE A 698 -62.581 -1.700 20.907 1.00 74.67 O -ATOM 5590 CG1 ILE A 698 -64.497 -0.920 16.629 1.00 74.67 C -ATOM 5591 CG2 ILE A 698 -64.488 0.159 18.924 1.00 74.67 C -ATOM 5592 CD1 ILE A 698 -65.891 -0.374 16.302 1.00 74.67 C -ATOM 5593 N LYS A 699 -63.848 -3.424 20.240 1.00 80.50 N -ATOM 5594 CA LYS A 699 -64.021 -3.980 21.587 1.00 80.50 C -ATOM 5595 C LYS A 699 -62.715 -4.557 22.125 1.00 80.50 C -ATOM 5596 CB LYS A 699 -65.094 -5.063 21.598 1.00 80.50 C -ATOM 5597 O LYS A 699 -62.431 -4.371 23.301 1.00 80.50 O -ATOM 5598 CG LYS A 699 -66.521 -4.552 21.375 1.00 80.50 C -ATOM 5599 CD LYS A 699 -67.414 -5.787 21.470 1.00 80.50 C -ATOM 5600 CE LYS A 699 -68.904 -5.493 21.395 1.00 80.50 C -ATOM 5601 NZ LYS A 699 -69.617 -6.787 21.474 1.00 80.50 N -ATOM 5602 N ARG A 700 -61.893 -5.183 21.271 1.00 82.82 N -ATOM 5603 CA ARG A 700 -60.516 -5.605 21.592 1.00 82.82 C -ATOM 5604 C ARG A 700 -59.700 -4.417 22.120 1.00 82.82 C -ATOM 5605 CB ARG A 700 -59.885 -6.263 20.343 1.00 82.82 C -ATOM 5606 O ARG A 700 -59.046 -4.549 23.150 1.00 82.82 O -ATOM 5607 CG ARG A 700 -58.528 -6.949 20.584 1.00 82.82 C -ATOM 5608 CD ARG A 700 -57.938 -7.560 19.296 1.00 82.82 C -ATOM 5609 NE ARG A 700 -57.403 -6.539 18.362 1.00 82.82 N -ATOM 5610 NH1 ARG A 700 -58.113 -7.398 16.323 1.00 82.82 N -ATOM 5611 NH2 ARG A 700 -57.023 -5.508 16.356 1.00 82.82 N -ATOM 5612 CZ ARG A 700 -57.508 -6.500 17.039 1.00 82.82 C -ATOM 5613 N PHE A 701 -59.804 -3.245 21.483 1.00 81.80 N -ATOM 5614 CA PHE A 701 -59.165 -2.007 21.948 1.00 81.80 C -ATOM 5615 C PHE A 701 -59.757 -1.472 23.266 1.00 81.80 C -ATOM 5616 CB PHE A 701 -59.217 -0.954 20.829 1.00 81.80 C -ATOM 5617 O PHE A 701 -58.998 -1.125 24.170 1.00 81.80 O -ATOM 5618 CG PHE A 701 -58.584 0.374 21.203 1.00 81.80 C -ATOM 5619 CD1 PHE A 701 -59.389 1.489 21.510 1.00 81.80 C -ATOM 5620 CD2 PHE A 701 -57.184 0.492 21.265 1.00 81.80 C -ATOM 5621 CE1 PHE A 701 -58.795 2.710 21.882 1.00 81.80 C -ATOM 5622 CE2 PHE A 701 -56.588 1.710 21.637 1.00 81.80 C -ATOM 5623 CZ PHE A 701 -57.393 2.819 21.952 1.00 81.80 C -ATOM 5624 N GLN A 702 -61.085 -1.438 23.427 1.00 82.97 N -ATOM 5625 CA GLN A 702 -61.724 -1.023 24.688 1.00 82.97 C -ATOM 5626 C GLN A 702 -61.301 -1.926 25.862 1.00 82.97 C -ATOM 5627 CB GLN A 702 -63.254 -0.984 24.527 1.00 82.97 C -ATOM 5628 O GLN A 702 -60.754 -1.427 26.845 1.00 82.97 O -ATOM 5629 CG GLN A 702 -63.717 0.220 23.686 1.00 82.97 C -ATOM 5630 CD GLN A 702 -65.225 0.244 23.431 1.00 82.97 C -ATOM 5631 NE2 GLN A 702 -65.792 1.394 23.131 1.00 82.97 N -ATOM 5632 OE1 GLN A 702 -65.917 -0.763 23.459 1.00 82.97 O -ATOM 5633 N ILE A 703 -61.430 -3.249 25.707 1.00 88.29 N -ATOM 5634 CA ILE A 703 -61.008 -4.266 26.685 1.00 88.29 C -ATOM 5635 C ILE A 703 -59.516 -4.123 27.019 1.00 88.29 C -ATOM 5636 CB ILE A 703 -61.353 -5.679 26.144 1.00 88.29 C -ATOM 5637 O ILE A 703 -59.140 -4.186 28.186 1.00 88.29 O -ATOM 5638 CG1 ILE A 703 -62.887 -5.889 26.129 1.00 88.29 C -ATOM 5639 CG2 ILE A 703 -60.681 -6.801 26.957 1.00 88.29 C -ATOM 5640 CD1 ILE A 703 -63.340 -7.098 25.297 1.00 88.29 C -ATOM 5641 N MET A 704 -58.651 -3.869 26.030 1.00 89.51 N -ATOM 5642 CA MET A 704 -57.222 -3.642 26.272 1.00 89.51 C -ATOM 5643 C MET A 704 -56.967 -2.429 27.180 1.00 89.51 C -ATOM 5644 CB MET A 704 -56.494 -3.495 24.929 1.00 89.51 C -ATOM 5645 O MET A 704 -56.139 -2.514 28.086 1.00 89.51 O -ATOM 5646 CG MET A 704 -54.974 -3.401 25.097 1.00 89.51 C -ATOM 5647 SD MET A 704 -54.063 -3.158 23.551 1.00 89.51 S -ATOM 5648 CE MET A 704 -54.324 -4.762 22.743 1.00 89.51 C -ATOM 5649 N ASN A 705 -57.675 -1.312 26.980 1.00 88.02 N -ATOM 5650 CA ASN A 705 -57.524 -0.132 27.837 1.00 88.02 C -ATOM 5651 C ASN A 705 -58.122 -0.353 29.242 1.00 88.02 C -ATOM 5652 CB ASN A 705 -58.121 1.101 27.140 1.00 88.02 C -ATOM 5653 O ASN A 705 -57.538 0.114 30.220 1.00 88.02 O -ATOM 5654 CG ASN A 705 -57.420 1.467 25.838 1.00 88.02 C -ATOM 5655 ND2 ASN A 705 -58.166 1.571 24.768 1.00 88.02 N -ATOM 5656 OD1 ASN A 705 -56.213 1.668 25.755 1.00 88.02 O -ATOM 5657 N GLU A 706 -59.222 -1.109 29.366 1.00 89.35 N -ATOM 5658 CA GLU A 706 -59.779 -1.532 30.662 1.00 89.35 C -ATOM 5659 C GLU A 706 -58.787 -2.399 31.457 1.00 89.35 C -ATOM 5660 CB GLU A 706 -61.100 -2.302 30.469 1.00 89.35 C -ATOM 5661 O GLU A 706 -58.553 -2.128 32.635 1.00 89.35 O -ATOM 5662 CG GLU A 706 -62.280 -1.411 30.045 1.00 89.35 C -ATOM 5663 CD GLU A 706 -63.589 -2.196 29.812 1.00 89.35 C -ATOM 5664 OE1 GLU A 706 -64.553 -1.568 29.321 1.00 89.35 O -ATOM 5665 OE2 GLU A 706 -63.648 -3.405 30.139 1.00 89.35 O -ATOM 5666 N ILE A 707 -58.145 -3.382 30.809 1.00 92.37 N -ATOM 5667 CA ILE A 707 -57.106 -4.230 31.420 1.00 92.37 C -ATOM 5668 C ILE A 707 -55.908 -3.378 31.860 1.00 92.37 C -ATOM 5669 CB ILE A 707 -56.663 -5.350 30.446 1.00 92.37 C -ATOM 5670 O ILE A 707 -55.441 -3.523 32.988 1.00 92.37 O -ATOM 5671 CG1 ILE A 707 -57.806 -6.354 30.167 1.00 92.37 C -ATOM 5672 CG2 ILE A 707 -55.451 -6.136 30.994 1.00 92.37 C -ATOM 5673 CD1 ILE A 707 -57.596 -7.146 28.869 1.00 92.37 C -ATOM 5674 N VAL A 708 -55.413 -2.470 31.008 1.00 92.60 N -ATOM 5675 CA VAL A 708 -54.302 -1.567 31.371 1.00 92.60 C -ATOM 5676 C VAL A 708 -54.664 -0.720 32.592 1.00 92.60 C -ATOM 5677 CB VAL A 708 -53.891 -0.677 30.181 1.00 92.60 C -ATOM 5678 O VAL A 708 -53.852 -0.606 33.509 1.00 92.60 O -ATOM 5679 CG1 VAL A 708 -52.935 0.464 30.557 1.00 92.60 C -ATOM 5680 CG2 VAL A 708 -53.158 -1.508 29.126 1.00 92.60 C -ATOM 5681 N TYR A 709 -55.882 -0.174 32.651 1.00 91.86 N -ATOM 5682 CA TYR A 709 -56.351 0.568 33.820 1.00 91.86 C -ATOM 5683 C TYR A 709 -56.398 -0.319 35.076 1.00 91.86 C -ATOM 5684 CB TYR A 709 -57.704 1.220 33.506 1.00 91.86 C -ATOM 5685 O TYR A 709 -55.840 0.069 36.100 1.00 91.86 O -ATOM 5686 CG TYR A 709 -58.283 2.007 34.666 1.00 91.86 C -ATOM 5687 CD1 TYR A 709 -59.120 1.360 35.596 1.00 91.86 C -ATOM 5688 CD2 TYR A 709 -57.940 3.361 34.850 1.00 91.86 C -ATOM 5689 CE1 TYR A 709 -59.582 2.052 36.732 1.00 91.86 C -ATOM 5690 CE2 TYR A 709 -58.412 4.059 35.977 1.00 91.86 C -ATOM 5691 OH TYR A 709 -59.609 4.057 38.052 1.00 91.86 O -ATOM 5692 CZ TYR A 709 -59.207 3.399 36.935 1.00 91.86 C -ATOM 5693 N GLU A 710 -56.985 -1.523 35.009 1.00 91.53 N -ATOM 5694 CA GLU A 710 -57.032 -2.469 36.138 1.00 91.53 C -ATOM 5695 C GLU A 710 -55.624 -2.792 36.668 1.00 91.53 C -ATOM 5696 CB GLU A 710 -57.794 -3.750 35.728 1.00 91.53 C -ATOM 5697 O GLU A 710 -55.363 -2.644 37.863 1.00 91.53 O -ATOM 5698 CG GLU A 710 -57.982 -4.736 36.900 1.00 91.53 C -ATOM 5699 CD GLU A 710 -58.766 -6.014 36.541 1.00 91.53 C -ATOM 5700 OE1 GLU A 710 -59.100 -6.812 37.450 1.00 91.53 O -ATOM 5701 OE2 GLU A 710 -59.058 -6.284 35.357 1.00 91.53 O -ATOM 5702 N LYS A 711 -54.686 -3.144 35.780 1.00 91.98 N -ATOM 5703 CA LYS A 711 -53.312 -3.518 36.154 1.00 91.98 C -ATOM 5704 C LYS A 711 -52.472 -2.355 36.680 1.00 91.98 C -ATOM 5705 CB LYS A 711 -52.640 -4.255 34.979 1.00 91.98 C -ATOM 5706 O LYS A 711 -51.581 -2.576 37.500 1.00 91.98 O -ATOM 5707 CG LYS A 711 -53.324 -5.582 34.582 1.00 91.98 C -ATOM 5708 CD LYS A 711 -53.569 -6.493 35.788 1.00 91.98 C -ATOM 5709 CE LYS A 711 -54.266 -7.799 35.437 1.00 91.98 C -ATOM 5710 NZ LYS A 711 -54.647 -8.500 36.681 1.00 91.98 N -ATOM 5711 N ILE A 712 -52.784 -1.116 36.301 1.00 92.45 N -ATOM 5712 CA ILE A 712 -52.191 0.073 36.929 1.00 92.45 C -ATOM 5713 C ILE A 712 -52.838 0.346 38.300 1.00 92.45 C -ATOM 5714 CB ILE A 712 -52.236 1.274 35.959 1.00 92.45 C -ATOM 5715 O ILE A 712 -52.118 0.668 39.245 1.00 92.45 O -ATOM 5716 CG1 ILE A 712 -51.340 0.985 34.732 1.00 92.45 C -ATOM 5717 CG2 ILE A 712 -51.743 2.565 36.637 1.00 92.45 C -ATOM 5718 CD1 ILE A 712 -51.521 1.995 33.601 1.00 92.45 C -ATOM 5719 N MET A 713 -54.155 0.158 38.467 1.00 90.94 N -ATOM 5720 CA MET A 713 -54.823 0.325 39.772 1.00 90.94 C -ATOM 5721 C MET A 713 -54.356 -0.696 40.821 1.00 90.94 C -ATOM 5722 CB MET A 713 -56.355 0.244 39.655 1.00 90.94 C -ATOM 5723 O MET A 713 -54.249 -0.349 41.996 1.00 90.94 O -ATOM 5724 CG MET A 713 -57.036 1.402 38.919 1.00 90.94 C -ATOM 5725 SD MET A 713 -56.551 3.078 39.407 1.00 90.94 S -ATOM 5726 CE MET A 713 -55.511 3.465 37.976 1.00 90.94 C -ATOM 5727 N GLU A 714 -54.015 -1.928 40.423 1.00 89.88 N -ATOM 5728 CA GLU A 714 -53.401 -2.935 41.312 1.00 89.88 C -ATOM 5729 C GLU A 714 -52.113 -2.393 41.997 1.00 89.88 C -ATOM 5730 CB GLU A 714 -53.134 -4.233 40.506 1.00 89.88 C -ATOM 5731 O GLU A 714 -51.839 -2.691 43.172 1.00 89.88 O -ATOM 5732 CG GLU A 714 -54.419 -5.046 40.197 1.00 89.88 C -ATOM 5733 CD GLU A 714 -54.226 -6.250 39.239 1.00 89.88 C -ATOM 5734 OE1 GLU A 714 -55.218 -6.939 38.890 1.00 89.88 O -ATOM 5735 OE2 GLU A 714 -53.091 -6.527 38.807 1.00 89.88 O -ATOM 5736 N HIS A 715 -51.384 -1.515 41.294 1.00 89.65 N -ATOM 5737 CA HIS A 715 -50.068 -0.971 41.649 1.00 89.65 C -ATOM 5738 C HIS A 715 -50.070 0.470 42.201 1.00 89.65 C -ATOM 5739 CB HIS A 715 -49.191 -1.076 40.393 1.00 89.65 C -ATOM 5740 O HIS A 715 -49.101 0.869 42.859 1.00 89.65 O -ATOM 5741 CG HIS A 715 -48.835 -2.505 40.081 1.00 89.65 C -ATOM 5742 CD2 HIS A 715 -47.770 -3.170 40.610 1.00 89.65 C -ATOM 5743 ND1 HIS A 715 -49.550 -3.420 39.335 1.00 89.65 N -ATOM 5744 CE1 HIS A 715 -48.934 -4.615 39.437 1.00 89.65 C -ATOM 5745 NE2 HIS A 715 -47.824 -4.492 40.186 1.00 89.65 N -ATOM 5746 N ALA A 716 -51.140 1.237 41.965 1.00 84.28 N -ATOM 5747 CA ALA A 716 -51.244 2.661 42.289 1.00 84.28 C -ATOM 5748 C ALA A 716 -50.872 2.982 43.753 1.00 84.28 C -ATOM 5749 CB ALA A 716 -52.660 3.139 41.944 1.00 84.28 C -ATOM 5750 O ALA A 716 -51.298 2.307 44.694 1.00 84.28 O -ATOM 5751 N GLY A 717 -50.037 4.009 43.942 1.00 76.77 N -ATOM 5752 CA GLY A 717 -49.583 4.484 45.257 1.00 76.77 C -ATOM 5753 C GLY A 717 -48.612 3.566 46.015 1.00 76.77 C -ATOM 5754 O GLY A 717 -48.237 3.893 47.148 1.00 76.77 O -ATOM 5755 N LYS A 718 -48.207 2.433 45.419 1.00 83.62 N -ATOM 5756 CA LYS A 718 -47.272 1.451 46.001 1.00 83.62 C -ATOM 5757 C LYS A 718 -46.001 1.296 45.167 1.00 83.62 C -ATOM 5758 CB LYS A 718 -47.943 0.072 46.119 1.00 83.62 C -ATOM 5759 O LYS A 718 -44.904 1.378 45.709 1.00 83.62 O -ATOM 5760 CG LYS A 718 -49.248 0.034 46.930 1.00 83.62 C -ATOM 5761 CD LYS A 718 -49.919 -1.326 46.699 1.00 83.62 C -ATOM 5762 CE LYS A 718 -51.382 -1.319 47.144 1.00 83.62 C -ATOM 5763 NZ LYS A 718 -52.153 -2.328 46.371 1.00 83.62 N -ATOM 5764 N ASN A 719 -46.170 1.048 43.867 1.00 88.99 N -ATOM 5765 CA ASN A 719 -45.129 0.571 42.961 1.00 88.99 C -ATOM 5766 C ASN A 719 -45.126 1.385 41.665 1.00 88.99 C -ATOM 5767 CB ASN A 719 -45.398 -0.916 42.656 1.00 88.99 C -ATOM 5768 O ASN A 719 -46.185 1.691 41.121 1.00 88.99 O -ATOM 5769 CG ASN A 719 -45.003 -1.865 43.773 1.00 88.99 C -ATOM 5770 ND2 ASN A 719 -45.498 -3.078 43.756 1.00 88.99 N -ATOM 5771 OD1 ASN A 719 -44.227 -1.549 44.656 1.00 88.99 O -ATOM 5772 N GLN A 720 -43.934 1.670 41.137 1.00 91.96 N -ATOM 5773 CA GLN A 720 -43.797 2.327 39.837 1.00 91.96 C -ATOM 5774 C GLN A 720 -44.091 1.357 38.692 1.00 91.96 C -ATOM 5775 CB GLN A 720 -42.400 2.926 39.665 1.00 91.96 C -ATOM 5776 O GLN A 720 -43.591 0.225 38.687 1.00 91.96 O -ATOM 5777 CG GLN A 720 -42.178 4.147 40.560 1.00 91.96 C -ATOM 5778 CD GLN A 720 -40.745 4.619 40.423 1.00 91.96 C -ATOM 5779 NE2 GLN A 720 -40.461 5.551 39.550 1.00 91.96 N -ATOM 5780 OE1 GLN A 720 -39.868 4.100 41.095 1.00 91.96 O -ATOM 5781 N VAL A 721 -44.848 1.843 37.707 1.00 95.08 N -ATOM 5782 CA VAL A 721 -45.273 1.091 36.524 1.00 95.08 C -ATOM 5783 C VAL A 721 -44.684 1.714 35.259 1.00 95.08 C -ATOM 5784 CB VAL A 721 -46.809 1.002 36.425 1.00 95.08 C -ATOM 5785 O VAL A 721 -44.819 2.915 35.025 1.00 95.08 O -ATOM 5786 CG1 VAL A 721 -47.211 0.026 35.313 1.00 95.08 C -ATOM 5787 CG2 VAL A 721 -47.462 0.508 37.724 1.00 95.08 C -ATOM 5788 N LEU A 722 -44.064 0.886 34.421 1.00 95.49 N -ATOM 5789 CA LEU A 722 -43.585 1.252 33.089 1.00 95.49 C -ATOM 5790 C LEU A 722 -44.449 0.560 32.027 1.00 95.49 C -ATOM 5791 CB LEU A 722 -42.092 0.899 33.006 1.00 95.49 C -ATOM 5792 O LEU A 722 -44.438 -0.663 31.915 1.00 95.49 O -ATOM 5793 CG LEU A 722 -41.439 1.078 31.624 1.00 95.49 C -ATOM 5794 CD1 LEU A 722 -41.573 2.506 31.095 1.00 95.49 C -ATOM 5795 CD2 LEU A 722 -39.949 0.748 31.737 1.00 95.49 C -ATOM 5796 N VAL A 723 -45.211 1.335 31.257 1.00 95.85 N -ATOM 5797 CA VAL A 723 -46.112 0.832 30.212 1.00 95.85 C -ATOM 5798 C VAL A 723 -45.449 0.992 28.847 1.00 95.85 C -ATOM 5799 CB VAL A 723 -47.478 1.546 30.236 1.00 95.85 C -ATOM 5800 O VAL A 723 -45.200 2.114 28.417 1.00 95.85 O -ATOM 5801 CG1 VAL A 723 -48.463 0.892 29.256 1.00 95.85 C -ATOM 5802 CG2 VAL A 723 -48.123 1.539 31.628 1.00 95.85 C -ATOM 5803 N PHE A 724 -45.193 -0.104 28.142 1.00 95.17 N -ATOM 5804 CA PHE A 724 -44.701 -0.086 26.769 1.00 95.17 C -ATOM 5805 C PHE A 724 -45.846 -0.134 25.752 1.00 95.17 C -ATOM 5806 CB PHE A 724 -43.691 -1.211 26.544 1.00 95.17 C -ATOM 5807 O PHE A 724 -46.762 -0.949 25.870 1.00 95.17 O -ATOM 5808 CG PHE A 724 -42.350 -0.971 27.212 1.00 95.17 C -ATOM 5809 CD1 PHE A 724 -41.501 0.041 26.725 1.00 95.17 C -ATOM 5810 CD2 PHE A 724 -41.932 -1.769 28.292 1.00 95.17 C -ATOM 5811 CE1 PHE A 724 -40.245 0.257 27.317 1.00 95.17 C -ATOM 5812 CE2 PHE A 724 -40.674 -1.556 28.885 1.00 95.17 C -ATOM 5813 CZ PHE A 724 -39.832 -0.540 28.399 1.00 95.17 C -ATOM 5814 N VAL A 725 -45.754 0.738 24.746 1.00 91.06 N -ATOM 5815 CA VAL A 725 -46.651 0.861 23.587 1.00 91.06 C -ATOM 5816 C VAL A 725 -45.831 1.032 22.306 1.00 91.06 C -ATOM 5817 CB VAL A 725 -47.631 2.044 23.743 1.00 91.06 C -ATOM 5818 O VAL A 725 -44.676 1.463 22.357 1.00 91.06 O -ATOM 5819 CG1 VAL A 725 -48.470 1.941 25.020 1.00 91.06 C -ATOM 5820 CG2 VAL A 725 -46.950 3.415 23.768 1.00 91.06 C -ATOM 5821 N HIS A 726 -46.421 0.747 21.143 1.00 85.84 N -ATOM 5822 CA HIS A 726 -45.646 0.566 19.898 1.00 85.84 C -ATOM 5823 C HIS A 726 -45.728 1.754 18.932 1.00 85.84 C -ATOM 5824 CB HIS A 726 -45.966 -0.810 19.292 1.00 85.84 C -ATOM 5825 O HIS A 726 -45.134 1.736 17.857 1.00 85.84 O -ATOM 5826 CG HIS A 726 -45.866 -1.884 20.351 1.00 85.84 C -ATOM 5827 CD2 HIS A 726 -46.867 -2.747 20.682 1.00 85.84 C -ATOM 5828 ND1 HIS A 726 -44.885 -1.930 21.350 1.00 85.84 N -ATOM 5829 CE1 HIS A 726 -45.326 -2.811 22.258 1.00 85.84 C -ATOM 5830 NE2 HIS A 726 -46.503 -3.325 21.875 1.00 85.84 N -ATOM 5831 N SER A 727 -46.395 2.840 19.341 1.00 81.46 N -ATOM 5832 CA SER A 727 -46.441 4.110 18.609 1.00 81.46 C -ATOM 5833 C SER A 727 -46.074 5.313 19.484 1.00 81.46 C -ATOM 5834 CB SER A 727 -47.813 4.297 17.958 1.00 81.46 C -ATOM 5835 O SER A 727 -46.531 5.461 20.617 1.00 81.46 O -ATOM 5836 OG SER A 727 -47.908 5.588 17.375 1.00 81.46 O -ATOM 5837 N ARG A 728 -45.314 6.250 18.897 1.00 81.94 N -ATOM 5838 CA ARG A 728 -44.935 7.551 19.492 1.00 81.94 C -ATOM 5839 C ARG A 728 -46.124 8.487 19.761 1.00 81.94 C -ATOM 5840 CB ARG A 728 -43.968 8.285 18.550 1.00 81.94 C -ATOM 5841 O ARG A 728 -45.946 9.493 20.433 1.00 81.94 O -ATOM 5842 CG ARG A 728 -42.643 7.559 18.281 1.00 81.94 C -ATOM 5843 CD ARG A 728 -41.803 8.417 17.323 1.00 81.94 C -ATOM 5844 NE ARG A 728 -40.570 7.731 16.896 1.00 81.94 N -ATOM 5845 NH1 ARG A 728 -39.910 9.272 15.317 1.00 81.94 N -ATOM 5846 NH2 ARG A 728 -38.723 7.408 15.601 1.00 81.94 N -ATOM 5847 CZ ARG A 728 -39.743 8.141 15.947 1.00 81.94 C -ATOM 5848 N LYS A 729 -47.293 8.198 19.181 1.00 80.82 N -ATOM 5849 CA LYS A 729 -48.564 8.921 19.390 1.00 80.82 C -ATOM 5850 C LYS A 729 -49.415 8.216 20.455 1.00 80.82 C -ATOM 5851 CB LYS A 729 -49.267 8.999 18.020 1.00 80.82 C -ATOM 5852 O LYS A 729 -50.196 8.842 21.169 1.00 80.82 O -ATOM 5853 CG LYS A 729 -50.293 10.134 17.819 1.00 80.82 C -ATOM 5854 CD LYS A 729 -50.831 10.008 16.379 1.00 80.82 C -ATOM 5855 CE LYS A 729 -51.680 11.164 15.819 1.00 80.82 C -ATOM 5856 NZ LYS A 729 -51.860 11.026 14.341 1.00 80.82 N -ATOM 5857 N GLU A 730 -49.227 6.903 20.595 1.00 84.14 N -ATOM 5858 CA GLU A 730 -49.906 6.084 21.595 1.00 84.14 C -ATOM 5859 C GLU A 730 -49.336 6.268 23.008 1.00 84.14 C -ATOM 5860 CB GLU A 730 -49.913 4.616 21.150 1.00 84.14 C -ATOM 5861 O GLU A 730 -50.079 6.073 23.968 1.00 84.14 O -ATOM 5862 CG GLU A 730 -50.758 3.774 22.113 1.00 84.14 C -ATOM 5863 CD GLU A 730 -51.059 2.370 21.604 1.00 84.14 C -ATOM 5864 OE1 GLU A 730 -52.136 1.871 22.019 1.00 84.14 O -ATOM 5865 OE2 GLU A 730 -50.217 1.824 20.863 1.00 84.14 O -ATOM 5866 N THR A 731 -48.082 6.710 23.167 1.00 89.34 N -ATOM 5867 CA THR A 731 -47.527 7.106 24.477 1.00 89.34 C -ATOM 5868 C THR A 731 -48.372 8.208 25.115 1.00 89.34 C -ATOM 5869 CB THR A 731 -46.061 7.568 24.374 1.00 89.34 C -ATOM 5870 O THR A 731 -48.926 8.007 26.196 1.00 89.34 O -ATOM 5871 CG2 THR A 731 -45.104 6.389 24.238 1.00 89.34 C -ATOM 5872 OG1 THR A 731 -45.880 8.364 23.223 1.00 89.34 O -ATOM 5873 N GLY A 732 -48.558 9.327 24.405 1.00 88.84 N -ATOM 5874 CA GLY A 732 -49.417 10.435 24.832 1.00 88.84 C -ATOM 5875 C GLY A 732 -50.884 10.023 24.979 1.00 88.84 C -ATOM 5876 O GLY A 732 -51.498 10.291 26.012 1.00 88.84 O -ATOM 5877 N LYS A 733 -51.445 9.305 23.990 1.00 86.78 N -ATOM 5878 CA LYS A 733 -52.849 8.848 24.028 1.00 86.78 C -ATOM 5879 C LYS A 733 -53.134 7.908 25.207 1.00 86.78 C -ATOM 5880 CB LYS A 733 -53.235 8.196 22.685 1.00 86.78 C -ATOM 5881 O LYS A 733 -54.161 8.059 25.857 1.00 86.78 O -ATOM 5882 CG LYS A 733 -54.749 7.928 22.573 1.00 86.78 C -ATOM 5883 CD LYS A 733 -55.117 7.152 21.297 1.00 86.78 C -ATOM 5884 CE LYS A 733 -56.619 6.825 21.296 1.00 86.78 C -ATOM 5885 NZ LYS A 733 -56.988 5.867 20.222 1.00 86.78 N -ATOM 5886 N THR A 734 -52.245 6.957 25.495 1.00 90.49 N -ATOM 5887 CA THR A 734 -52.422 5.987 26.589 1.00 90.49 C -ATOM 5888 C THR A 734 -52.222 6.652 27.947 1.00 90.49 C -ATOM 5889 CB THR A 734 -51.495 4.773 26.421 1.00 90.49 C -ATOM 5890 O THR A 734 -53.041 6.436 28.834 1.00 90.49 O -ATOM 5891 CG2 THR A 734 -51.648 3.710 27.506 1.00 90.49 C -ATOM 5892 OG1 THR A 734 -51.783 4.134 25.197 1.00 90.49 O -ATOM 5893 N ALA A 735 -51.209 7.513 28.107 1.00 91.97 N -ATOM 5894 CA ALA A 735 -51.011 8.263 29.348 1.00 91.97 C -ATOM 5895 C ALA A 735 -52.216 9.163 29.679 1.00 91.97 C -ATOM 5896 CB ALA A 735 -49.712 9.064 29.235 1.00 91.97 C -ATOM 5897 O ALA A 735 -52.695 9.142 30.814 1.00 91.97 O -ATOM 5898 N ARG A 736 -52.768 9.873 28.679 1.00 89.97 N -ATOM 5899 CA ARG A 736 -54.029 10.616 28.833 1.00 89.97 C -ATOM 5900 C ARG A 736 -55.197 9.699 29.165 1.00 89.97 C -ATOM 5901 CB ARG A 736 -54.349 11.467 27.599 1.00 89.97 C -ATOM 5902 O ARG A 736 -55.837 9.928 30.176 1.00 89.97 O -ATOM 5903 CG ARG A 736 -53.489 12.735 27.566 1.00 89.97 C -ATOM 5904 CD ARG A 736 -53.997 13.712 26.497 1.00 89.97 C -ATOM 5905 NE ARG A 736 -53.752 13.224 25.122 1.00 89.97 N -ATOM 5906 NH1 ARG A 736 -51.512 13.691 25.093 1.00 89.97 N -ATOM 5907 NH2 ARG A 736 -52.429 12.907 23.267 1.00 89.97 N -ATOM 5908 CZ ARG A 736 -52.585 13.265 24.507 1.00 89.97 C -ATOM 5909 N ALA A 737 -55.424 8.619 28.416 1.00 87.30 N -ATOM 5910 CA ALA A 737 -56.531 7.699 28.692 1.00 87.30 C -ATOM 5911 C ALA A 737 -56.497 7.127 30.125 1.00 87.30 C -ATOM 5912 CB ALA A 737 -56.517 6.579 27.645 1.00 87.30 C -ATOM 5913 O ALA A 737 -57.546 6.999 30.753 1.00 87.30 O -ATOM 5914 N ILE A 738 -55.310 6.829 30.670 1.00 90.07 N -ATOM 5915 CA ILE A 738 -55.161 6.401 32.069 1.00 90.07 C -ATOM 5916 C ILE A 738 -55.532 7.545 33.025 1.00 90.07 C -ATOM 5917 CB ILE A 738 -53.743 5.853 32.344 1.00 90.07 C -ATOM 5918 O ILE A 738 -56.373 7.339 33.895 1.00 90.07 O -ATOM 5919 CG1 ILE A 738 -53.415 4.608 31.484 1.00 90.07 C -ATOM 5920 CG2 ILE A 738 -53.608 5.459 33.828 1.00 90.07 C -ATOM 5921 CD1 ILE A 738 -51.903 4.437 31.269 1.00 90.07 C -ATOM 5922 N ARG A 739 -54.965 8.749 32.849 1.00 89.42 N -ATOM 5923 CA ARG A 739 -55.293 9.941 33.658 1.00 89.42 C -ATOM 5924 C ARG A 739 -56.788 10.275 33.609 1.00 89.42 C -ATOM 5925 CB ARG A 739 -54.461 11.130 33.145 1.00 89.42 C -ATOM 5926 O ARG A 739 -57.383 10.561 34.642 1.00 89.42 O -ATOM 5927 CG ARG A 739 -54.729 12.447 33.904 1.00 89.42 C -ATOM 5928 CD ARG A 739 -54.319 13.671 33.083 1.00 89.42 C -ATOM 5929 NE ARG A 739 -55.128 13.797 31.856 1.00 89.42 N -ATOM 5930 NH1 ARG A 739 -53.832 15.342 30.780 1.00 89.42 N -ATOM 5931 NH2 ARG A 739 -55.647 14.505 29.784 1.00 89.42 N -ATOM 5932 CZ ARG A 739 -54.861 14.551 30.815 1.00 89.42 C -ATOM 5933 N ASP A 740 -57.391 10.220 32.431 1.00 87.98 N -ATOM 5934 CA ASP A 740 -58.776 10.614 32.186 1.00 87.98 C -ATOM 5935 C ASP A 740 -59.746 9.586 32.797 1.00 87.98 C -ATOM 5936 CB ASP A 740 -58.985 10.849 30.675 1.00 87.98 C -ATOM 5937 O ASP A 740 -60.706 9.975 33.458 1.00 87.98 O -ATOM 5938 CG ASP A 740 -58.083 11.953 30.079 1.00 87.98 C -ATOM 5939 OD1 ASP A 740 -57.544 12.795 30.839 1.00 87.98 O -ATOM 5940 OD2 ASP A 740 -57.883 11.971 28.844 1.00 87.98 O -ATOM 5941 N MET A 741 -59.433 8.283 32.729 1.00 86.39 N -ATOM 5942 CA MET A 741 -60.139 7.255 33.512 1.00 86.39 C -ATOM 5943 C MET A 741 -59.924 7.404 35.029 1.00 86.39 C -ATOM 5944 CB MET A 741 -59.702 5.848 33.079 1.00 86.39 C -ATOM 5945 O MET A 741 -60.828 7.085 35.800 1.00 86.39 O -ATOM 5946 CG MET A 741 -60.302 5.412 31.739 1.00 86.39 C -ATOM 5947 SD MET A 741 -59.933 3.684 31.307 1.00 86.39 S -ATOM 5948 CE MET A 741 -58.218 3.851 30.741 1.00 86.39 C -ATOM 5949 N CYS A 742 -58.757 7.884 35.479 1.00 87.13 N -ATOM 5950 CA CYS A 742 -58.513 8.191 36.894 1.00 87.13 C -ATOM 5951 C CYS A 742 -59.290 9.424 37.383 1.00 87.13 C -ATOM 5952 CB CYS A 742 -57.012 8.395 37.153 1.00 87.13 C -ATOM 5953 O CYS A 742 -59.631 9.491 38.563 1.00 87.13 O -ATOM 5954 SG CYS A 742 -56.072 6.855 36.999 1.00 87.13 S -ATOM 5955 N LEU A 743 -59.577 10.384 36.499 1.00 85.84 N -ATOM 5956 CA LEU A 743 -60.452 11.528 36.767 1.00 85.84 C -ATOM 5957 C LEU A 743 -61.930 11.107 36.779 1.00 85.84 C -ATOM 5958 CB LEU A 743 -60.186 12.627 35.717 1.00 85.84 C -ATOM 5959 O LEU A 743 -62.658 11.475 37.693 1.00 85.84 O -ATOM 5960 CG LEU A 743 -58.881 13.412 35.944 1.00 85.84 C -ATOM 5961 CD1 LEU A 743 -58.495 14.189 34.683 1.00 85.84 C -ATOM 5962 CD2 LEU A 743 -59.038 14.425 37.082 1.00 85.84 C -ATOM 5963 N GLU A 744 -62.365 10.287 35.816 1.00 85.45 N -ATOM 5964 CA GLU A 744 -63.739 9.760 35.744 1.00 85.45 C -ATOM 5965 C GLU A 744 -64.114 8.910 36.973 1.00 85.45 C -ATOM 5966 CB GLU A 744 -63.874 8.929 34.453 1.00 85.45 C -ATOM 5967 O GLU A 744 -65.258 8.937 37.428 1.00 85.45 O -ATOM 5968 CG GLU A 744 -65.316 8.460 34.182 1.00 85.45 C -ATOM 5969 CD GLU A 744 -65.451 7.520 32.973 1.00 85.45 C -ATOM 5970 OE1 GLU A 744 -66.595 7.389 32.481 1.00 85.45 O -ATOM 5971 OE2 GLU A 744 -64.445 6.871 32.596 1.00 85.45 O -ATOM 5972 N LYS A 745 -63.149 8.160 37.522 1.00 84.98 N -ATOM 5973 CA LYS A 745 -63.346 7.223 38.643 1.00 84.98 C -ATOM 5974 C LYS A 745 -62.843 7.745 39.997 1.00 84.98 C -ATOM 5975 CB LYS A 745 -62.726 5.863 38.274 1.00 84.98 C -ATOM 5976 O LYS A 745 -62.854 6.982 40.959 1.00 84.98 O -ATOM 5977 CG LYS A 745 -63.443 5.205 37.081 1.00 84.98 C -ATOM 5978 CD LYS A 745 -62.620 4.047 36.515 1.00 84.98 C -ATOM 5979 CE LYS A 745 -63.329 3.450 35.297 1.00 84.98 C -ATOM 5980 NZ LYS A 745 -62.425 2.566 34.520 1.00 84.98 N -ATOM 5981 N ASP A 746 -62.398 9.002 40.065 1.00 83.22 N -ATOM 5982 CA ASP A 746 -61.843 9.660 41.264 1.00 83.22 C -ATOM 5983 C ASP A 746 -60.702 8.872 41.957 1.00 83.22 C -ATOM 5984 CB ASP A 746 -62.987 10.103 42.198 1.00 83.22 C -ATOM 5985 O ASP A 746 -60.602 8.781 43.180 1.00 83.22 O -ATOM 5986 CG ASP A 746 -62.577 11.192 43.201 1.00 83.22 C -ATOM 5987 OD1 ASP A 746 -61.628 11.952 42.894 1.00 83.22 O -ATOM 5988 OD2 ASP A 746 -63.272 11.302 44.239 1.00 83.22 O -ATOM 5989 N THR A 747 -59.819 8.253 41.163 1.00 83.65 N -ATOM 5990 CA THR A 747 -58.670 7.457 41.649 1.00 83.65 C -ATOM 5991 C THR A 747 -57.326 8.181 41.532 1.00 83.65 C -ATOM 5992 CB THR A 747 -58.587 6.086 40.962 1.00 83.65 C -ATOM 5993 O THR A 747 -56.291 7.648 41.938 1.00 83.65 O -ATOM 5994 CG2 THR A 747 -59.830 5.229 41.188 1.00 83.65 C -ATOM 5995 OG1 THR A 747 -58.423 6.248 39.577 1.00 83.65 O -ATOM 5996 N LEU A 748 -57.308 9.411 41.009 1.00 79.73 N -ATOM 5997 CA LEU A 748 -56.075 10.154 40.720 1.00 79.73 C -ATOM 5998 C LEU A 748 -55.226 10.443 41.976 1.00 79.73 C -ATOM 5999 CB LEU A 748 -56.470 11.439 39.971 1.00 79.73 C -ATOM 6000 O LEU A 748 -53.997 10.356 41.927 1.00 79.73 O -ATOM 6001 CG LEU A 748 -55.324 12.083 39.172 1.00 79.73 C -ATOM 6002 CD1 LEU A 748 -54.949 11.260 37.936 1.00 79.73 C -ATOM 6003 CD2 LEU A 748 -55.788 13.450 38.680 1.00 79.73 C -ATOM 6004 N GLY A 749 -55.870 10.685 43.124 1.00 75.70 N -ATOM 6005 CA GLY A 749 -55.210 10.899 44.423 1.00 75.70 C -ATOM 6006 C GLY A 749 -54.455 9.683 44.985 1.00 75.70 C -ATOM 6007 O GLY A 749 -53.788 9.794 46.012 1.00 75.70 O -ATOM 6008 N LEU A 750 -54.521 8.518 44.327 1.00 82.56 N -ATOM 6009 CA LEU A 750 -53.705 7.352 44.680 1.00 82.56 C -ATOM 6010 C LEU A 750 -52.247 7.484 44.205 1.00 82.56 C -ATOM 6011 CB LEU A 750 -54.345 6.075 44.101 1.00 82.56 C -ATOM 6012 O LEU A 750 -51.364 6.866 44.798 1.00 82.56 O -ATOM 6013 CG LEU A 750 -55.771 5.765 44.600 1.00 82.56 C -ATOM 6014 CD1 LEU A 750 -56.291 4.511 43.895 1.00 82.56 C -ATOM 6015 CD2 LEU A 750 -55.819 5.512 46.109 1.00 82.56 C -ATOM 6016 N PHE A 751 -51.977 8.266 43.154 1.00 82.46 N -ATOM 6017 CA PHE A 751 -50.642 8.372 42.543 1.00 82.46 C -ATOM 6018 C PHE A 751 -49.751 9.401 43.236 1.00 82.46 C -ATOM 6019 CB PHE A 751 -50.781 8.680 41.046 1.00 82.46 C -ATOM 6020 O PHE A 751 -48.581 9.127 43.501 1.00 82.46 O -ATOM 6021 CG PHE A 751 -51.422 7.535 40.295 1.00 82.46 C -ATOM 6022 CD1 PHE A 751 -50.625 6.468 39.840 1.00 82.46 C -ATOM 6023 CD2 PHE A 751 -52.820 7.483 40.149 1.00 82.46 C -ATOM 6024 CE1 PHE A 751 -51.228 5.344 39.252 1.00 82.46 C -ATOM 6025 CE2 PHE A 751 -53.424 6.357 39.570 1.00 82.46 C -ATOM 6026 CZ PHE A 751 -52.625 5.292 39.124 1.00 82.46 C -ATOM 6027 N LEU A 752 -50.308 10.565 43.572 1.00 76.95 N -ATOM 6028 CA LEU A 752 -49.617 11.623 44.302 1.00 76.95 C -ATOM 6029 C LEU A 752 -50.312 11.866 45.637 1.00 76.95 C -ATOM 6030 CB LEU A 752 -49.567 12.909 43.461 1.00 76.95 C -ATOM 6031 O LEU A 752 -51.491 12.203 45.685 1.00 76.95 O -ATOM 6032 CG LEU A 752 -48.700 12.830 42.192 1.00 76.95 C -ATOM 6033 CD1 LEU A 752 -48.764 14.181 41.487 1.00 76.95 C -ATOM 6034 CD2 LEU A 752 -47.228 12.537 42.498 1.00 76.95 C -ATOM 6035 N ARG A 753 -49.556 11.745 46.732 1.00 67.76 N -ATOM 6036 CA ARG A 753 -50.032 12.157 48.056 1.00 67.76 C -ATOM 6037 C ARG A 753 -49.992 13.682 48.131 1.00 67.76 C -ATOM 6038 CB ARG A 753 -49.201 11.508 49.175 1.00 67.76 C -ATOM 6039 O ARG A 753 -48.952 14.281 47.842 1.00 67.76 O -ATOM 6040 CG ARG A 753 -49.242 9.973 49.117 1.00 67.76 C -ATOM 6041 CD ARG A 753 -48.429 9.355 50.259 1.00 67.76 C -ATOM 6042 NE ARG A 753 -48.292 7.897 50.075 1.00 67.76 N -ATOM 6043 NH1 ARG A 753 -47.050 7.445 51.949 1.00 67.76 N -ATOM 6044 NH2 ARG A 753 -47.517 5.803 50.501 1.00 67.76 N -ATOM 6045 CZ ARG A 753 -47.625 7.057 50.843 1.00 67.76 C -ATOM 6046 N GLU A 754 -51.092 14.305 48.542 1.00 61.60 N -ATOM 6047 CA GLU A 754 -51.107 15.745 48.810 1.00 61.60 C -ATOM 6048 C GLU A 754 -50.022 16.113 49.836 1.00 61.60 C -ATOM 6049 CB GLU A 754 -52.484 16.222 49.287 1.00 61.60 C -ATOM 6050 O GLU A 754 -49.778 15.384 50.800 1.00 61.60 O -ATOM 6051 CG GLU A 754 -53.564 16.083 48.205 1.00 61.60 C -ATOM 6052 CD GLU A 754 -54.810 16.915 48.546 1.00 61.60 C -ATOM 6053 OE1 GLU A 754 -55.363 17.530 47.610 1.00 61.60 O -ATOM 6054 OE2 GLU A 754 -55.169 16.959 49.746 1.00 61.60 O -ATOM 6055 N GLY A 755 -49.316 17.219 49.590 1.00 66.66 N -ATOM 6056 CA GLY A 755 -48.188 17.654 50.420 1.00 66.66 C -ATOM 6057 C GLY A 755 -46.890 16.844 50.272 1.00 66.66 C -ATOM 6058 O GLY A 755 -45.950 17.092 51.025 1.00 66.66 O -ATOM 6059 N SER A 756 -46.785 15.893 49.332 1.00 72.77 N -ATOM 6060 CA SER A 756 -45.504 15.222 49.063 1.00 72.77 C -ATOM 6061 C SER A 756 -44.504 16.156 48.367 1.00 72.77 C -ATOM 6062 CB SER A 756 -45.691 13.908 48.289 1.00 72.77 C -ATOM 6063 O SER A 756 -44.880 16.936 47.493 1.00 72.77 O -ATOM 6064 OG SER A 756 -45.603 14.055 46.885 1.00 72.77 O -ATOM 6065 N ALA A 757 -43.212 16.034 48.694 1.00 80.11 N -ATOM 6066 CA ALA A 757 -42.156 16.803 48.026 1.00 80.11 C -ATOM 6067 C ALA A 757 -42.111 16.539 46.506 1.00 80.11 C -ATOM 6068 CB ALA A 757 -40.815 16.476 48.696 1.00 80.11 C -ATOM 6069 O ALA A 757 -41.895 17.467 45.730 1.00 80.11 O -ATOM 6070 N SER A 758 -42.406 15.303 46.075 1.00 81.51 N -ATOM 6071 CA SER A 758 -42.535 14.938 44.658 1.00 81.51 C -ATOM 6072 C SER A 758 -43.562 15.800 43.922 1.00 81.51 C -ATOM 6073 CB SER A 758 -42.978 13.476 44.511 1.00 81.51 C -ATOM 6074 O SER A 758 -43.344 16.135 42.766 1.00 81.51 O -ATOM 6075 OG SER A 758 -42.131 12.594 45.231 1.00 81.51 O -ATOM 6076 N THR A 759 -44.659 16.189 44.576 1.00 80.88 N -ATOM 6077 CA THR A 759 -45.723 17.008 43.972 1.00 80.88 C -ATOM 6078 C THR A 759 -45.227 18.421 43.631 1.00 80.88 C -ATOM 6079 CB THR A 759 -46.935 17.092 44.920 1.00 80.88 C -ATOM 6080 O THR A 759 -45.586 18.972 42.592 1.00 80.88 O -ATOM 6081 CG2 THR A 759 -48.195 17.591 44.216 1.00 80.88 C -ATOM 6082 OG1 THR A 759 -47.257 15.824 45.470 1.00 80.88 O -ATOM 6083 N GLU A 760 -44.365 18.996 44.475 1.00 82.30 N -ATOM 6084 CA GLU A 760 -43.767 20.321 44.256 1.00 82.30 C -ATOM 6085 C GLU A 760 -42.668 20.274 43.182 1.00 82.30 C -ATOM 6086 CB GLU A 760 -43.223 20.844 45.600 1.00 82.30 C -ATOM 6087 O GLU A 760 -42.637 21.118 42.282 1.00 82.30 O -ATOM 6088 CG GLU A 760 -42.860 22.340 45.602 1.00 82.30 C -ATOM 6089 CD GLU A 760 -44.070 23.270 45.419 1.00 82.30 C -ATOM 6090 OE1 GLU A 760 -43.882 24.467 45.119 1.00 82.30 O -ATOM 6091 OE2 GLU A 760 -45.230 22.810 45.524 1.00 82.30 O -ATOM 6092 N VAL A 761 -41.810 19.245 43.229 1.00 87.09 N -ATOM 6093 CA VAL A 761 -40.765 18.989 42.221 1.00 87.09 C -ATOM 6094 C VAL A 761 -41.388 18.779 40.840 1.00 87.09 C -ATOM 6095 CB VAL A 761 -39.888 17.784 42.628 1.00 87.09 C -ATOM 6096 O VAL A 761 -41.026 19.477 39.897 1.00 87.09 O -ATOM 6097 CG1 VAL A 761 -38.901 17.366 41.531 1.00 87.09 C -ATOM 6098 CG2 VAL A 761 -39.066 18.111 43.882 1.00 87.09 C -ATOM 6099 N LEU A 762 -42.385 17.895 40.720 1.00 87.54 N -ATOM 6100 CA LEU A 762 -43.069 17.628 39.452 1.00 87.54 C -ATOM 6101 C LEU A 762 -43.745 18.874 38.875 1.00 87.54 C -ATOM 6102 CB LEU A 762 -44.111 16.513 39.637 1.00 87.54 C -ATOM 6103 O LEU A 762 -43.700 19.056 37.662 1.00 87.54 O -ATOM 6104 CG LEU A 762 -43.520 15.101 39.787 1.00 87.54 C -ATOM 6105 CD1 LEU A 762 -44.627 14.152 40.243 1.00 87.54 C -ATOM 6106 CD2 LEU A 762 -42.946 14.561 38.476 1.00 87.54 C -ATOM 6107 N ARG A 763 -44.333 19.755 39.700 1.00 85.65 N -ATOM 6108 CA ARG A 763 -44.908 21.017 39.201 1.00 85.65 C -ATOM 6109 C ARG A 763 -43.820 21.972 38.695 1.00 85.65 C -ATOM 6110 CB ARG A 763 -45.800 21.670 40.271 1.00 85.65 C -ATOM 6111 O ARG A 763 -43.977 22.556 37.626 1.00 85.65 O -ATOM 6112 CG ARG A 763 -46.722 22.722 39.627 1.00 85.65 C -ATOM 6113 CD ARG A 763 -47.627 23.441 40.637 1.00 85.65 C -ATOM 6114 NE ARG A 763 -46.864 24.410 41.446 1.00 85.65 N -ATOM 6115 NH1 ARG A 763 -46.878 23.307 43.463 1.00 85.65 N -ATOM 6116 NH2 ARG A 763 -45.675 25.160 43.220 1.00 85.65 N -ATOM 6117 CZ ARG A 763 -46.488 24.289 42.706 1.00 85.65 C -ATOM 6118 N THR A 764 -42.708 22.080 39.422 1.00 87.75 N -ATOM 6119 CA THR A 764 -41.569 22.949 39.073 1.00 87.75 C -ATOM 6120 C THR A 764 -40.887 22.498 37.776 1.00 87.75 C -ATOM 6121 CB THR A 764 -40.556 22.983 40.232 1.00 87.75 C -ATOM 6122 O THR A 764 -40.606 23.314 36.897 1.00 87.75 O -ATOM 6123 CG2 THR A 764 -39.413 23.969 39.994 1.00 87.75 C -ATOM 6124 OG1 THR A 764 -41.198 23.378 41.427 1.00 87.75 O -ATOM 6125 N GLU A 765 -40.683 21.192 37.601 1.00 87.68 N -ATOM 6126 CA GLU A 765 -40.109 20.626 36.376 1.00 87.68 C -ATOM 6127 C GLU A 765 -41.109 20.619 35.210 1.00 87.68 C -ATOM 6128 CB GLU A 765 -39.536 19.227 36.668 1.00 87.68 C -ATOM 6129 O GLU A 765 -40.731 20.926 34.078 1.00 87.68 O -ATOM 6130 CG GLU A 765 -38.328 19.260 37.627 1.00 87.68 C -ATOM 6131 CD GLU A 765 -37.251 20.265 37.186 1.00 87.68 C -ATOM 6132 OE1 GLU A 765 -36.791 21.057 38.040 1.00 87.68 O -ATOM 6133 OE2 GLU A 765 -36.969 20.323 35.969 1.00 87.68 O -ATOM 6134 N ALA A 766 -42.406 20.393 35.457 1.00 85.47 N -ATOM 6135 CA ALA A 766 -43.443 20.550 34.433 1.00 85.47 C -ATOM 6136 C ALA A 766 -43.519 21.989 33.897 1.00 85.47 C -ATOM 6137 CB ALA A 766 -44.802 20.123 34.998 1.00 85.47 C -ATOM 6138 O ALA A 766 -43.788 22.193 32.711 1.00 85.47 O -ATOM 6139 N GLU A 767 -43.253 23.004 34.724 1.00 83.68 N -ATOM 6140 CA GLU A 767 -43.182 24.384 34.244 1.00 83.68 C -ATOM 6141 C GLU A 767 -41.997 24.623 33.292 1.00 83.68 C -ATOM 6142 CB GLU A 767 -43.256 25.397 35.396 1.00 83.68 C -ATOM 6143 O GLU A 767 -42.185 25.312 32.283 1.00 83.68 O -ATOM 6144 CG GLU A 767 -44.721 25.562 35.845 1.00 83.68 C -ATOM 6145 CD GLU A 767 -44.932 26.669 36.889 1.00 83.68 C -ATOM 6146 OE1 GLU A 767 -45.834 26.495 37.742 1.00 83.68 O -ATOM 6147 OE2 GLU A 767 -44.252 27.713 36.776 1.00 83.68 O -ATOM 6148 N GLN A 768 -40.847 23.984 33.538 1.00 82.71 N -ATOM 6149 CA GLN A 768 -39.637 24.046 32.701 1.00 82.71 C -ATOM 6150 C GLN A 768 -39.701 23.173 31.429 1.00 82.71 C -ATOM 6151 CB GLN A 768 -38.424 23.633 33.553 1.00 82.71 C -ATOM 6152 O GLN A 768 -39.049 23.493 30.429 1.00 82.71 O -ATOM 6153 CG GLN A 768 -38.112 24.631 34.678 1.00 82.71 C -ATOM 6154 CD GLN A 768 -36.944 24.139 35.522 1.00 82.71 C -ATOM 6155 NE2 GLN A 768 -37.233 23.506 36.635 1.00 82.71 N -ATOM 6156 OE1 GLN A 768 -35.790 24.330 35.163 1.00 82.71 O -ATOM 6157 N CYS A 769 -40.486 22.090 31.441 1.00 81.94 N -ATOM 6158 CA CYS A 769 -40.639 21.161 30.318 1.00 81.94 C -ATOM 6159 C CYS A 769 -41.112 21.849 29.026 1.00 81.94 C -ATOM 6160 CB CYS A 769 -41.623 20.051 30.706 1.00 81.94 C -ATOM 6161 O CYS A 769 -42.069 22.629 29.024 1.00 81.94 O -ATOM 6162 SG CYS A 769 -40.781 18.840 31.755 1.00 81.94 S -ATOM 6163 N LYS A 770 -40.480 21.502 27.894 1.00 80.80 N -ATOM 6164 CA LYS A 770 -40.812 22.077 26.575 1.00 80.80 C -ATOM 6165 C LYS A 770 -41.882 21.290 25.824 1.00 80.80 C -ATOM 6166 CB LYS A 770 -39.539 22.207 25.731 1.00 80.80 C -ATOM 6167 O LYS A 770 -42.564 21.854 24.970 1.00 80.80 O -ATOM 6168 CG LYS A 770 -38.615 23.283 26.310 1.00 80.80 C -ATOM 6169 CD LYS A 770 -37.329 23.400 25.491 1.00 80.80 C -ATOM 6170 CE LYS A 770 -36.450 24.464 26.152 1.00 80.80 C -ATOM 6171 NZ LYS A 770 -35.112 24.533 25.523 1.00 80.80 N -ATOM 6172 N ASN A 771 -42.031 19.999 26.118 1.00 83.49 N -ATOM 6173 CA ASN A 771 -43.070 19.165 25.521 1.00 83.49 C -ATOM 6174 C ASN A 771 -44.434 19.421 26.196 1.00 83.49 C -ATOM 6175 CB ASN A 771 -42.616 17.694 25.556 1.00 83.49 C -ATOM 6176 O ASN A 771 -44.595 19.195 27.395 1.00 83.49 O -ATOM 6177 CG ASN A 771 -43.604 16.748 24.888 1.00 83.49 C -ATOM 6178 ND2 ASN A 771 -43.213 15.528 24.620 1.00 83.49 N -ATOM 6179 OD1 ASN A 771 -44.739 17.079 24.597 1.00 83.49 O -ATOM 6180 N LEU A 772 -45.420 19.849 25.401 1.00 85.31 N -ATOM 6181 CA LEU A 772 -46.785 20.141 25.847 1.00 85.31 C -ATOM 6182 C LEU A 772 -47.503 18.916 26.434 1.00 85.31 C -ATOM 6183 CB LEU A 772 -47.595 20.711 24.665 1.00 85.31 C -ATOM 6184 O LEU A 772 -48.169 19.051 27.454 1.00 85.31 O -ATOM 6185 CG LEU A 772 -47.092 22.059 24.113 1.00 85.31 C -ATOM 6186 CD1 LEU A 772 -47.878 22.425 22.853 1.00 85.31 C -ATOM 6187 CD2 LEU A 772 -47.251 23.198 25.122 1.00 85.31 C -ATOM 6188 N GLU A 773 -47.340 17.724 25.846 1.00 86.37 N -ATOM 6189 CA GLU A 773 -47.948 16.498 26.388 1.00 86.37 C -ATOM 6190 C GLU A 773 -47.314 16.103 27.726 1.00 86.37 C -ATOM 6191 CB GLU A 773 -47.800 15.313 25.419 1.00 86.37 C -ATOM 6192 O GLU A 773 -48.004 15.637 28.625 1.00 86.37 O -ATOM 6193 CG GLU A 773 -48.531 15.461 24.079 1.00 86.37 C -ATOM 6194 CD GLU A 773 -48.693 14.094 23.387 1.00 86.37 C -ATOM 6195 OE1 GLU A 773 -49.837 13.780 22.975 1.00 86.37 O -ATOM 6196 OE2 GLU A 773 -47.728 13.306 23.363 1.00 86.37 O -ATOM 6197 N LEU A 774 -46.005 16.315 27.886 1.00 88.69 N -ATOM 6198 CA LEU A 774 -45.317 16.019 29.142 1.00 88.69 C -ATOM 6199 C LEU A 774 -45.755 16.986 30.256 1.00 88.69 C -ATOM 6200 CB LEU A 774 -43.800 16.041 28.888 1.00 88.69 C -ATOM 6201 O LEU A 774 -46.008 16.559 31.381 1.00 88.69 O -ATOM 6202 CG LEU A 774 -42.967 15.609 30.104 1.00 88.69 C -ATOM 6203 CD1 LEU A 774 -43.194 14.139 30.471 1.00 88.69 C -ATOM 6204 CD2 LEU A 774 -41.482 15.820 29.814 1.00 88.69 C -ATOM 6205 N LYS A 775 -45.918 18.273 29.926 1.00 89.01 N -ATOM 6206 CA LYS A 775 -46.407 19.320 30.838 1.00 89.01 C -ATOM 6207 C LYS A 775 -47.855 19.099 31.306 1.00 89.01 C -ATOM 6208 CB LYS A 775 -46.209 20.670 30.130 1.00 89.01 C -ATOM 6209 O LYS A 775 -48.190 19.472 32.425 1.00 89.01 O -ATOM 6210 CG LYS A 775 -46.538 21.873 31.024 1.00 89.01 C -ATOM 6211 CD LYS A 775 -45.826 23.133 30.508 1.00 89.01 C -ATOM 6212 CE LYS A 775 -45.904 24.249 31.553 1.00 89.01 C -ATOM 6213 NZ LYS A 775 -44.840 25.261 31.330 1.00 89.01 N -ATOM 6214 N ASP A 776 -48.677 18.456 30.477 1.00 89.63 N -ATOM 6215 CA ASP A 776 -50.068 18.047 30.753 1.00 89.63 C -ATOM 6216 C ASP A 776 -50.183 16.766 31.621 1.00 89.63 C -ATOM 6217 CB ASP A 776 -50.735 17.884 29.371 1.00 89.63 C -ATOM 6218 O ASP A 776 -51.252 16.442 32.144 1.00 89.63 O -ATOM 6219 CG ASP A 776 -52.217 17.504 29.402 1.00 89.63 C -ATOM 6220 OD1 ASP A 776 -52.983 18.116 30.171 1.00 89.63 O -ATOM 6221 OD2 ASP A 776 -52.617 16.578 28.651 1.00 89.63 O -ATOM 6222 N LEU A 777 -49.083 16.019 31.795 1.00 91.75 N -ATOM 6223 CA LEU A 777 -49.062 14.726 32.496 1.00 91.75 C -ATOM 6224 C LEU A 777 -48.260 14.750 33.809 1.00 91.75 C -ATOM 6225 CB LEU A 777 -48.541 13.653 31.523 1.00 91.75 C -ATOM 6226 O LEU A 777 -48.733 14.213 34.815 1.00 91.75 O -ATOM 6227 CG LEU A 777 -49.493 13.343 30.348 1.00 91.75 C -ATOM 6228 CD1 LEU A 777 -48.758 12.467 29.334 1.00 91.75 C -ATOM 6229 CD2 LEU A 777 -50.752 12.595 30.796 1.00 91.75 C -ATOM 6230 N LEU A 778 -47.091 15.407 33.829 1.00 90.15 N -ATOM 6231 CA LEU A 778 -46.189 15.444 34.992 1.00 90.15 C -ATOM 6232 C LEU A 778 -46.852 15.898 36.307 1.00 90.15 C -ATOM 6233 CB LEU A 778 -44.958 16.322 34.695 1.00 90.15 C -ATOM 6234 O LEU A 778 -46.604 15.239 37.320 1.00 90.15 O -ATOM 6235 CG LEU A 778 -43.835 15.655 33.887 1.00 90.15 C -ATOM 6236 CD1 LEU A 778 -42.764 16.709 33.605 1.00 90.15 C -ATOM 6237 CD2 LEU A 778 -43.151 14.501 34.623 1.00 90.15 C -ATOM 6238 N PRO A 779 -47.723 16.935 36.344 1.00 87.28 N -ATOM 6239 CA PRO A 779 -48.380 17.373 37.581 1.00 87.28 C -ATOM 6240 C PRO A 779 -49.247 16.304 38.262 1.00 87.28 C -ATOM 6241 CB PRO A 779 -49.234 18.585 37.190 1.00 87.28 C -ATOM 6242 O PRO A 779 -49.608 16.465 39.425 1.00 87.28 O -ATOM 6243 CG PRO A 779 -48.528 19.136 35.955 1.00 87.28 C -ATOM 6244 CD PRO A 779 -48.055 17.861 35.267 1.00 87.28 C -ATOM 6245 N TYR A 780 -49.577 15.220 37.553 1.00 87.05 N -ATOM 6246 CA TYR A 780 -50.398 14.110 38.036 1.00 87.05 C -ATOM 6247 C TYR A 780 -49.581 12.850 38.388 1.00 87.05 C -ATOM 6248 CB TYR A 780 -51.484 13.836 36.986 1.00 87.05 C -ATOM 6249 O TYR A 780 -50.159 11.835 38.770 1.00 87.05 O -ATOM 6250 CG TYR A 780 -52.337 15.044 36.641 1.00 87.05 C -ATOM 6251 CD1 TYR A 780 -53.164 15.616 37.626 1.00 87.05 C -ATOM 6252 CD2 TYR A 780 -52.296 15.606 35.349 1.00 87.05 C -ATOM 6253 CE1 TYR A 780 -53.991 16.710 37.313 1.00 87.05 C -ATOM 6254 CE2 TYR A 780 -53.111 16.711 35.034 1.00 87.05 C -ATOM 6255 OH TYR A 780 -54.774 18.306 35.704 1.00 87.05 O -ATOM 6256 CZ TYR A 780 -53.971 17.255 36.011 1.00 87.05 C -ATOM 6257 N GLY A 781 -48.247 12.887 38.261 1.00 88.42 N -ATOM 6258 CA GLY A 781 -47.365 11.736 38.511 1.00 88.42 C -ATOM 6259 C GLY A 781 -47.254 10.755 37.336 1.00 88.42 C -ATOM 6260 O GLY A 781 -46.675 9.674 37.492 1.00 88.42 O -ATOM 6261 N PHE A 782 -47.782 11.140 36.169 1.00 92.52 N -ATOM 6262 CA PHE A 782 -47.693 10.415 34.902 1.00 92.52 C -ATOM 6263 C PHE A 782 -46.651 11.073 33.990 1.00 92.52 C -ATOM 6264 CB PHE A 782 -49.070 10.370 34.215 1.00 92.52 C -ATOM 6265 O PHE A 782 -46.476 12.288 34.015 1.00 92.52 O -ATOM 6266 CG PHE A 782 -50.126 9.599 34.986 1.00 92.52 C -ATOM 6267 CD1 PHE A 782 -50.368 8.243 34.704 1.00 92.52 C -ATOM 6268 CD2 PHE A 782 -50.836 10.225 36.025 1.00 92.52 C -ATOM 6269 CE1 PHE A 782 -51.273 7.510 35.494 1.00 92.52 C -ATOM 6270 CE2 PHE A 782 -51.749 9.500 36.807 1.00 92.52 C -ATOM 6271 CZ PHE A 782 -51.965 8.137 36.545 1.00 92.52 C -ATOM 6272 N ALA A 783 -45.979 10.299 33.142 1.00 93.88 N -ATOM 6273 CA ALA A 783 -45.067 10.840 32.135 1.00 93.88 C -ATOM 6274 C ALA A 783 -45.045 9.996 30.856 1.00 93.88 C -ATOM 6275 CB ALA A 783 -43.670 10.959 32.751 1.00 93.88 C -ATOM 6276 O ALA A 783 -45.543 8.867 30.819 1.00 93.88 O -ATOM 6277 N ILE A 784 -44.421 10.547 29.815 1.00 94.62 N -ATOM 6278 CA ILE A 784 -44.158 9.868 28.543 1.00 94.62 C -ATOM 6279 C ILE A 784 -42.666 9.878 28.214 1.00 94.62 C -ATOM 6280 CB ILE A 784 -44.989 10.458 27.384 1.00 94.62 C -ATOM 6281 O ILE A 784 -41.967 10.831 28.547 1.00 94.62 O -ATOM 6282 CG1 ILE A 784 -44.823 11.990 27.250 1.00 94.62 C -ATOM 6283 CG2 ILE A 784 -46.459 10.053 27.560 1.00 94.62 C -ATOM 6284 CD1 ILE A 784 -45.412 12.560 25.956 1.00 94.62 C -ATOM 6285 N HIS A 785 -42.184 8.843 27.521 1.00 92.98 N -ATOM 6286 CA HIS A 785 -40.816 8.796 26.991 1.00 92.98 C -ATOM 6287 C HIS A 785 -40.755 8.091 25.636 1.00 92.98 C -ATOM 6288 CB HIS A 785 -39.887 8.127 28.008 1.00 92.98 C -ATOM 6289 O HIS A 785 -41.110 6.922 25.508 1.00 92.98 O -ATOM 6290 CG HIS A 785 -38.442 8.113 27.593 1.00 92.98 C -ATOM 6291 CD2 HIS A 785 -37.430 8.694 28.292 1.00 92.98 C -ATOM 6292 ND1 HIS A 785 -37.909 7.439 26.487 1.00 92.98 N -ATOM 6293 CE1 HIS A 785 -36.580 7.589 26.586 1.00 92.98 C -ATOM 6294 NE2 HIS A 785 -36.272 8.355 27.642 1.00 92.98 N -ATOM 6295 N HIS A 786 -40.297 8.788 24.600 1.00 88.73 N -ATOM 6296 CA HIS A 786 -40.080 8.208 23.274 1.00 88.73 C -ATOM 6297 C HIS A 786 -39.036 9.009 22.497 1.00 88.73 C -ATOM 6298 CB HIS A 786 -41.409 8.130 22.496 1.00 88.73 C -ATOM 6299 O HIS A 786 -38.867 10.209 22.713 1.00 88.73 O -ATOM 6300 CG HIS A 786 -42.147 9.442 22.370 1.00 88.73 C -ATOM 6301 CD2 HIS A 786 -42.819 10.086 23.376 1.00 88.73 C -ATOM 6302 ND1 HIS A 786 -42.339 10.183 21.222 1.00 88.73 N -ATOM 6303 CE1 HIS A 786 -43.112 11.239 21.535 1.00 88.73 C -ATOM 6304 NE2 HIS A 786 -43.408 11.228 22.839 1.00 88.73 N -ATOM 6305 N ALA A 787 -38.375 8.376 21.525 1.00 80.25 N -ATOM 6306 CA ALA A 787 -37.303 8.988 20.730 1.00 80.25 C -ATOM 6307 C ALA A 787 -37.701 10.249 19.918 1.00 80.25 C -ATOM 6308 CB ALA A 787 -36.721 7.895 19.823 1.00 80.25 C -ATOM 6309 O ALA A 787 -36.829 10.894 19.345 1.00 80.25 O -ATOM 6310 N GLY A 788 -38.992 10.611 19.869 1.00 79.00 N -ATOM 6311 CA GLY A 788 -39.475 11.874 19.292 1.00 79.00 C -ATOM 6312 C GLY A 788 -39.388 13.087 20.232 1.00 79.00 C -ATOM 6313 O GLY A 788 -39.540 14.215 19.775 1.00 79.00 O -ATOM 6314 N MET A 789 -39.142 12.873 21.527 1.00 84.18 N -ATOM 6315 CA MET A 789 -38.912 13.932 22.515 1.00 84.18 C -ATOM 6316 C MET A 789 -37.461 14.426 22.464 1.00 84.18 C -ATOM 6317 CB MET A 789 -39.238 13.403 23.916 1.00 84.18 C -ATOM 6318 O MET A 789 -36.550 13.663 22.105 1.00 84.18 O -ATOM 6319 CG MET A 789 -40.706 13.009 24.066 1.00 84.18 C -ATOM 6320 SD MET A 789 -41.098 12.176 25.622 1.00 84.18 S -ATOM 6321 CE MET A 789 -40.698 13.444 26.858 1.00 84.18 C -ATOM 6322 N THR A 790 -37.216 15.681 22.865 1.00 81.20 N -ATOM 6323 CA THR A 790 -35.841 16.204 22.909 1.00 81.20 C -ATOM 6324 C THR A 790 -34.998 15.402 23.903 1.00 81.20 C -ATOM 6325 CB THR A 790 -35.732 17.713 23.203 1.00 81.20 C -ATOM 6326 O THR A 790 -35.520 14.815 24.851 1.00 81.20 O -ATOM 6327 CG2 THR A 790 -36.765 18.582 22.485 1.00 81.20 C -ATOM 6328 OG1 THR A 790 -35.760 17.997 24.577 1.00 81.20 O -ATOM 6329 N ARG A 791 -33.675 15.361 23.698 1.00 80.55 N -ATOM 6330 CA ARG A 791 -32.773 14.630 24.604 1.00 80.55 C -ATOM 6331 C ARG A 791 -32.854 15.156 26.044 1.00 80.55 C -ATOM 6332 CB ARG A 791 -31.337 14.656 24.053 1.00 80.55 C -ATOM 6333 O ARG A 791 -32.744 14.363 26.965 1.00 80.55 O -ATOM 6334 CG ARG A 791 -30.405 13.716 24.836 1.00 80.55 C -ATOM 6335 CD ARG A 791 -29.001 13.680 24.220 1.00 80.55 C -ATOM 6336 NE ARG A 791 -28.139 12.716 24.929 1.00 80.55 N -ATOM 6337 NH1 ARG A 791 -26.379 12.665 23.441 1.00 80.55 N -ATOM 6338 NH2 ARG A 791 -26.360 11.330 25.225 1.00 80.55 N -ATOM 6339 CZ ARG A 791 -26.967 12.249 24.530 1.00 80.55 C -ATOM 6340 N VAL A 792 -33.095 16.459 26.220 1.00 85.70 N -ATOM 6341 CA VAL A 792 -33.229 17.088 27.543 1.00 85.70 C -ATOM 6342 C VAL A 792 -34.527 16.656 28.225 1.00 85.70 C -ATOM 6343 CB VAL A 792 -33.127 18.623 27.454 1.00 85.70 C -ATOM 6344 O VAL A 792 -34.468 16.197 29.358 1.00 85.70 O -ATOM 6345 CG1 VAL A 792 -33.164 19.276 28.840 1.00 85.70 C -ATOM 6346 CG2 VAL A 792 -31.821 19.059 26.769 1.00 85.70 C -ATOM 6347 N ASP A 793 -35.676 16.715 27.531 1.00 88.97 N -ATOM 6348 CA ASP A 793 -36.949 16.247 28.110 1.00 88.97 C -ATOM 6349 C ASP A 793 -36.890 14.741 28.441 1.00 88.97 C -ATOM 6350 CB ASP A 793 -38.150 16.484 27.169 1.00 88.97 C -ATOM 6351 O ASP A 793 -37.480 14.301 29.422 1.00 88.97 O -ATOM 6352 CG ASP A 793 -38.328 17.897 26.595 1.00 88.97 C -ATOM 6353 OD1 ASP A 793 -38.643 18.861 27.329 1.00 88.97 O -ATOM 6354 OD2 ASP A 793 -38.195 18.000 25.351 1.00 88.97 O -ATOM 6355 N ARG A 794 -36.170 13.939 27.636 1.00 87.94 N -ATOM 6356 CA ARG A 794 -35.978 12.504 27.898 1.00 87.94 C -ATOM 6357 C ARG A 794 -35.147 12.238 29.144 1.00 87.94 C -ATOM 6358 CB ARG A 794 -35.375 11.778 26.691 1.00 87.94 C -ATOM 6359 O ARG A 794 -35.620 11.501 29.998 1.00 87.94 O -ATOM 6360 CG ARG A 794 -36.458 11.511 25.645 1.00 87.94 C -ATOM 6361 CD ARG A 794 -35.993 10.498 24.599 1.00 87.94 C -ATOM 6362 NE ARG A 794 -35.166 11.112 23.543 1.00 87.94 N -ATOM 6363 NH1 ARG A 794 -33.442 9.581 23.558 1.00 87.94 N -ATOM 6364 NH2 ARG A 794 -33.547 11.137 21.958 1.00 87.94 N -ATOM 6365 CZ ARG A 794 -34.054 10.610 23.036 1.00 87.94 C -ATOM 6366 N THR A 795 -33.973 12.854 29.275 1.00 87.24 N -ATOM 6367 CA THR A 795 -33.126 12.660 30.461 1.00 87.24 C -ATOM 6368 C THR A 795 -33.789 13.198 31.730 1.00 87.24 C -ATOM 6369 CB THR A 795 -31.710 13.192 30.217 1.00 87.24 C -ATOM 6370 O THR A 795 -33.776 12.509 32.738 1.00 87.24 O -ATOM 6371 CG2 THR A 795 -30.766 13.012 31.401 1.00 87.24 C -ATOM 6372 OG1 THR A 795 -31.154 12.452 29.144 1.00 87.24 O -ATOM 6373 N LEU A 796 -34.528 14.311 31.658 1.00 89.91 N -ATOM 6374 CA LEU A 796 -35.353 14.773 32.780 1.00 89.91 C -ATOM 6375 C LEU A 796 -36.415 13.736 33.206 1.00 89.91 C -ATOM 6376 CB LEU A 796 -35.981 16.121 32.383 1.00 89.91 C -ATOM 6377 O LEU A 796 -36.632 13.530 34.396 1.00 89.91 O -ATOM 6378 CG LEU A 796 -36.879 16.762 33.457 1.00 89.91 C -ATOM 6379 CD1 LEU A 796 -36.137 17.035 34.764 1.00 89.91 C -ATOM 6380 CD2 LEU A 796 -37.416 18.087 32.917 1.00 89.91 C -ATOM 6381 N VAL A 797 -37.063 13.047 32.259 1.00 92.44 N -ATOM 6382 CA VAL A 797 -38.014 11.958 32.566 1.00 92.44 C -ATOM 6383 C VAL A 797 -37.311 10.693 33.074 1.00 92.44 C -ATOM 6384 CB VAL A 797 -38.910 11.664 31.346 1.00 92.44 C -ATOM 6385 O VAL A 797 -37.863 10.004 33.930 1.00 92.44 O -ATOM 6386 CG1 VAL A 797 -39.752 10.388 31.485 1.00 92.44 C -ATOM 6387 CG2 VAL A 797 -39.900 12.816 31.145 1.00 92.44 C -ATOM 6388 N GLU A 798 -36.110 10.387 32.578 1.00 90.65 N -ATOM 6389 CA GLU A 798 -35.266 9.289 33.069 1.00 90.65 C -ATOM 6390 C GLU A 798 -34.892 9.522 34.549 1.00 90.65 C -ATOM 6391 CB GLU A 798 -34.017 9.124 32.161 1.00 90.65 C -ATOM 6392 O GLU A 798 -35.137 8.649 35.385 1.00 90.65 O -ATOM 6393 CG GLU A 798 -34.334 8.633 30.725 1.00 90.65 C -ATOM 6394 CD GLU A 798 -33.353 9.082 29.606 1.00 90.65 C -ATOM 6395 OE1 GLU A 798 -33.760 9.000 28.418 1.00 90.65 O -ATOM 6396 OE2 GLU A 798 -32.208 9.514 29.869 1.00 90.65 O -ATOM 6397 N ASP A 799 -34.416 10.724 34.885 1.00 90.60 N -ATOM 6398 CA ASP A 799 -34.023 11.135 36.238 1.00 90.60 C -ATOM 6399 C ASP A 799 -35.234 11.181 37.197 1.00 90.60 C -ATOM 6400 CB ASP A 799 -33.298 12.499 36.172 1.00 90.60 C -ATOM 6401 O ASP A 799 -35.239 10.512 38.233 1.00 90.60 O -ATOM 6402 CG ASP A 799 -31.957 12.491 35.410 1.00 90.60 C -ATOM 6403 OD1 ASP A 799 -31.299 11.425 35.356 1.00 90.60 O -ATOM 6404 OD2 ASP A 799 -31.569 13.573 34.906 1.00 90.60 O -ATOM 6405 N LEU A 800 -36.328 11.865 36.823 1.00 91.67 N -ATOM 6406 CA LEU A 800 -37.559 11.948 37.633 1.00 91.67 C -ATOM 6407 C LEU A 800 -38.233 10.581 37.876 1.00 91.67 C -ATOM 6408 CB LEU A 800 -38.567 12.890 36.945 1.00 91.67 C -ATOM 6409 O LEU A 800 -39.000 10.426 38.837 1.00 91.67 O -ATOM 6410 CG LEU A 800 -38.255 14.397 37.000 1.00 91.67 C -ATOM 6411 CD1 LEU A 800 -39.278 15.142 36.137 1.00 91.67 C -ATOM 6412 CD2 LEU A 800 -38.348 14.947 38.423 1.00 91.67 C -ATOM 6413 N PHE A 801 -37.986 9.586 37.019 1.00 92.26 N -ATOM 6414 CA PHE A 801 -38.443 8.213 37.233 1.00 92.26 C -ATOM 6415 C PHE A 801 -37.473 7.420 38.122 1.00 92.26 C -ATOM 6416 CB PHE A 801 -38.687 7.531 35.883 1.00 92.26 C -ATOM 6417 O PHE A 801 -37.931 6.666 38.985 1.00 92.26 O -ATOM 6418 CG PHE A 801 -39.419 6.205 35.986 1.00 92.26 C -ATOM 6419 CD1 PHE A 801 -38.707 4.996 36.094 1.00 92.26 C -ATOM 6420 CD2 PHE A 801 -40.826 6.179 35.983 1.00 92.26 C -ATOM 6421 CE1 PHE A 801 -39.397 3.773 36.176 1.00 92.26 C -ATOM 6422 CE2 PHE A 801 -41.520 4.960 36.072 1.00 92.26 C -ATOM 6423 CZ PHE A 801 -40.804 3.755 36.159 1.00 92.26 C -ATOM 6424 N ALA A 802 -36.158 7.615 37.981 1.00 87.84 N -ATOM 6425 CA ALA A 802 -35.151 7.010 38.856 1.00 87.84 C -ATOM 6426 C ALA A 802 -35.312 7.461 40.324 1.00 87.84 C -ATOM 6427 CB ALA A 802 -33.760 7.341 38.299 1.00 87.84 C -ATOM 6428 O ALA A 802 -35.354 6.616 41.225 1.00 87.84 O -ATOM 6429 N ASP A 803 -35.535 8.761 40.547 1.00 88.46 N -ATOM 6430 CA ASP A 803 -35.799 9.372 41.863 1.00 88.46 C -ATOM 6431 C ASP A 803 -37.218 9.105 42.403 1.00 88.46 C -ATOM 6432 CB ASP A 803 -35.481 10.878 41.806 1.00 88.46 C -ATOM 6433 O ASP A 803 -37.581 9.517 43.507 1.00 88.46 O -ATOM 6434 CG ASP A 803 -33.975 11.177 41.799 1.00 88.46 C -ATOM 6435 OD1 ASP A 803 -33.201 10.320 42.292 1.00 88.46 O -ATOM 6436 OD2 ASP A 803 -33.616 12.293 41.369 1.00 88.46 O -ATOM 6437 N LYS A 804 -38.020 8.320 41.669 1.00 87.62 N -ATOM 6438 CA LYS A 804 -39.350 7.826 42.072 1.00 87.62 C -ATOM 6439 C LYS A 804 -40.416 8.917 42.222 1.00 87.62 C -ATOM 6440 CB LYS A 804 -39.262 6.885 43.298 1.00 87.62 C -ATOM 6441 O LYS A 804 -41.450 8.680 42.851 1.00 87.62 O -ATOM 6442 CG LYS A 804 -38.038 5.955 43.262 1.00 87.62 C -ATOM 6443 CD LYS A 804 -37.990 4.949 44.413 1.00 87.62 C -ATOM 6444 CE LYS A 804 -36.657 4.205 44.258 1.00 87.62 C -ATOM 6445 NZ LYS A 804 -36.443 3.169 45.295 1.00 87.62 N -ATOM 6446 N HIS A 805 -40.211 10.087 41.615 1.00 88.64 N -ATOM 6447 CA HIS A 805 -41.231 11.131 41.540 1.00 88.64 C -ATOM 6448 C HIS A 805 -42.361 10.724 40.580 1.00 88.64 C -ATOM 6449 CB HIS A 805 -40.582 12.474 41.169 1.00 88.64 C -ATOM 6450 O HIS A 805 -43.530 10.773 40.959 1.00 88.64 O -ATOM 6451 CG HIS A 805 -39.594 12.983 42.195 1.00 88.64 C -ATOM 6452 CD2 HIS A 805 -38.351 13.506 41.950 1.00 88.64 C -ATOM 6453 ND1 HIS A 805 -39.783 13.041 43.560 1.00 88.64 N -ATOM 6454 CE1 HIS A 805 -38.690 13.584 44.115 1.00 88.64 C -ATOM 6455 NE2 HIS A 805 -37.801 13.904 43.173 1.00 88.64 N -ATOM 6456 N ILE A 806 -42.027 10.233 39.381 1.00 91.32 N -ATOM 6457 CA ILE A 806 -43.005 9.684 38.425 1.00 91.32 C -ATOM 6458 C ILE A 806 -43.434 8.275 38.868 1.00 91.32 C -ATOM 6459 CB ILE A 806 -42.422 9.680 36.993 1.00 91.32 C -ATOM 6460 O ILE A 806 -42.592 7.393 39.045 1.00 91.32 O -ATOM 6461 CG1 ILE A 806 -42.102 11.114 36.510 1.00 91.32 C -ATOM 6462 CG2 ILE A 806 -43.392 9.003 36.001 1.00 91.32 C -ATOM 6463 CD1 ILE A 806 -41.142 11.146 35.314 1.00 91.32 C -ATOM 6464 N GLN A 807 -44.744 8.039 38.997 1.00 90.01 N -ATOM 6465 CA GLN A 807 -45.297 6.723 39.347 1.00 90.01 C -ATOM 6466 C GLN A 807 -45.643 5.872 38.121 1.00 90.01 C -ATOM 6467 CB GLN A 807 -46.521 6.877 40.263 1.00 90.01 C -ATOM 6468 O GLN A 807 -45.458 4.656 38.157 1.00 90.01 O -ATOM 6469 CG GLN A 807 -46.175 7.435 41.652 1.00 90.01 C -ATOM 6470 CD GLN A 807 -45.137 6.594 42.393 1.00 90.01 C -ATOM 6471 NE2 GLN A 807 -43.975 7.133 42.684 1.00 90.01 N -ATOM 6472 OE1 GLN A 807 -45.337 5.429 42.703 1.00 90.01 O -ATOM 6473 N VAL A 808 -46.113 6.490 37.032 1.00 94.31 N -ATOM 6474 CA VAL A 808 -46.471 5.784 35.792 1.00 94.31 C -ATOM 6475 C VAL A 808 -45.782 6.441 34.602 1.00 94.31 C -ATOM 6476 CB VAL A 808 -47.995 5.724 35.591 1.00 94.31 C -ATOM 6477 O VAL A 808 -46.042 7.601 34.285 1.00 94.31 O -ATOM 6478 CG1 VAL A 808 -48.372 4.955 34.315 1.00 94.31 C -ATOM 6479 CG2 VAL A 808 -48.700 5.037 36.768 1.00 94.31 C -ATOM 6480 N LEU A 809 -44.923 5.688 33.920 1.00 95.28 N -ATOM 6481 CA LEU A 809 -44.236 6.121 32.705 1.00 95.28 C -ATOM 6482 C LEU A 809 -44.759 5.321 31.511 1.00 95.28 C -ATOM 6483 CB LEU A 809 -42.720 5.969 32.929 1.00 95.28 C -ATOM 6484 O LEU A 809 -44.730 4.094 31.542 1.00 95.28 O -ATOM 6485 CG LEU A 809 -41.832 6.301 31.718 1.00 95.28 C -ATOM 6486 CD1 LEU A 809 -42.088 7.711 31.193 1.00 95.28 C -ATOM 6487 CD2 LEU A 809 -40.356 6.210 32.110 1.00 95.28 C -ATOM 6488 N VAL A 810 -45.219 5.994 30.454 1.00 95.38 N -ATOM 6489 CA VAL A 810 -45.630 5.343 29.198 1.00 95.38 C -ATOM 6490 C VAL A 810 -44.561 5.565 28.127 1.00 95.38 C -ATOM 6491 CB VAL A 810 -47.024 5.793 28.726 1.00 95.38 C -ATOM 6492 O VAL A 810 -44.214 6.701 27.802 1.00 95.38 O -ATOM 6493 CG1 VAL A 810 -47.513 4.890 27.587 1.00 95.38 C -ATOM 6494 CG2 VAL A 810 -48.071 5.729 29.849 1.00 95.38 C -ATOM 6495 N SER A 811 -44.017 4.487 27.570 1.00 93.71 N -ATOM 6496 CA SER A 811 -42.846 4.532 26.697 1.00 93.71 C -ATOM 6497 C SER A 811 -42.933 3.591 25.493 1.00 93.71 C -ATOM 6498 CB SER A 811 -41.588 4.277 27.537 1.00 93.71 C -ATOM 6499 O SER A 811 -43.886 2.841 25.326 1.00 93.71 O -ATOM 6500 OG SER A 811 -40.432 4.652 26.815 1.00 93.71 O -ATOM 6501 N THR A 812 -41.921 3.652 24.633 1.00 90.10 N -ATOM 6502 CA THR A 812 -41.734 2.799 23.448 1.00 90.10 C -ATOM 6503 C THR A 812 -40.504 1.912 23.649 1.00 90.10 C -ATOM 6504 CB THR A 812 -41.596 3.647 22.168 1.00 90.10 C -ATOM 6505 O THR A 812 -39.606 2.279 24.411 1.00 90.10 O -ATOM 6506 CG2 THR A 812 -42.889 4.351 21.759 1.00 90.10 C -ATOM 6507 OG1 THR A 812 -40.657 4.682 22.364 1.00 90.10 O -ATOM 6508 N ALA A 813 -40.420 0.772 22.952 1.00 86.11 N -ATOM 6509 CA ALA A 813 -39.343 -0.220 23.115 1.00 86.11 C -ATOM 6510 C ALA A 813 -37.909 0.366 23.057 1.00 86.11 C -ATOM 6511 CB ALA A 813 -39.538 -1.306 22.050 1.00 86.11 C -ATOM 6512 O ALA A 813 -36.991 -0.162 23.683 1.00 86.11 O -ATOM 6513 N THR A 814 -37.710 1.521 22.402 1.00 83.47 N -ATOM 6514 CA THR A 814 -36.424 2.243 22.385 1.00 83.47 C -ATOM 6515 C THR A 814 -35.867 2.595 23.770 1.00 83.47 C -ATOM 6516 CB THR A 814 -36.502 3.541 21.563 1.00 83.47 C -ATOM 6517 O THR A 814 -34.649 2.664 23.911 1.00 83.47 O -ATOM 6518 CG2 THR A 814 -36.800 3.274 20.089 1.00 83.47 C -ATOM 6519 OG1 THR A 814 -37.506 4.425 22.022 1.00 83.47 O -ATOM 6520 N LEU A 815 -36.714 2.799 24.792 1.00 87.08 N -ATOM 6521 CA LEU A 815 -36.248 3.014 26.169 1.00 87.08 C -ATOM 6522 C LEU A 815 -35.606 1.736 26.726 1.00 87.08 C -ATOM 6523 CB LEU A 815 -37.422 3.497 27.045 1.00 87.08 C -ATOM 6524 O LEU A 815 -34.515 1.794 27.285 1.00 87.08 O -ATOM 6525 CG LEU A 815 -37.105 3.625 28.553 1.00 87.08 C -ATOM 6526 CD1 LEU A 815 -36.174 4.797 28.851 1.00 87.08 C -ATOM 6527 CD2 LEU A 815 -38.390 3.828 29.352 1.00 87.08 C -ATOM 6528 N ALA A 816 -36.237 0.577 26.508 1.00 83.52 N -ATOM 6529 CA ALA A 816 -35.711 -0.705 26.966 1.00 83.52 C -ATOM 6530 C ALA A 816 -34.331 -1.012 26.359 1.00 83.52 C -ATOM 6531 CB ALA A 816 -36.731 -1.804 26.647 1.00 83.52 C -ATOM 6532 O ALA A 816 -33.476 -1.564 27.051 1.00 83.52 O -ATOM 6533 N TRP A 817 -34.086 -0.606 25.110 1.00 80.15 N -ATOM 6534 CA TRP A 817 -32.817 -0.818 24.403 1.00 80.15 C -ATOM 6535 C TRP A 817 -31.721 0.228 24.628 1.00 80.15 C -ATOM 6536 CB TRP A 817 -33.102 -0.908 22.902 1.00 80.15 C -ATOM 6537 O TRP A 817 -30.587 -0.056 24.267 1.00 80.15 O -ATOM 6538 CG TRP A 817 -33.671 -2.208 22.475 1.00 80.15 C -ATOM 6539 CD1 TRP A 817 -34.924 -2.428 22.026 1.00 80.15 C -ATOM 6540 CD2 TRP A 817 -32.998 -3.501 22.466 1.00 80.15 C -ATOM 6541 CE2 TRP A 817 -33.930 -4.482 22.020 1.00 80.15 C -ATOM 6542 CE3 TRP A 817 -31.703 -3.943 22.820 1.00 80.15 C -ATOM 6543 NE1 TRP A 817 -35.070 -3.764 21.730 1.00 80.15 N -ATOM 6544 CH2 TRP A 817 -32.312 -6.255 22.336 1.00 80.15 C -ATOM 6545 CZ2 TRP A 817 -33.601 -5.839 21.958 1.00 80.15 C -ATOM 6546 CZ3 TRP A 817 -31.363 -5.307 22.755 1.00 80.15 C -ATOM 6547 N GLY A 818 -32.038 1.436 25.107 1.00 76.05 N -ATOM 6548 CA GLY A 818 -31.079 2.555 25.117 1.00 76.05 C -ATOM 6549 C GLY A 818 -30.814 3.221 26.462 1.00 76.05 C -ATOM 6550 O GLY A 818 -29.978 4.121 26.520 1.00 76.05 O -ATOM 6551 N VAL A 819 -31.554 2.857 27.514 1.00 79.27 N -ATOM 6552 CA VAL A 819 -31.361 3.402 28.862 1.00 79.27 C -ATOM 6553 C VAL A 819 -31.581 2.305 29.898 1.00 79.27 C -ATOM 6554 CB VAL A 819 -32.303 4.589 29.162 1.00 79.27 C -ATOM 6555 O VAL A 819 -32.608 1.620 29.899 1.00 79.27 O -ATOM 6556 CG1 VAL A 819 -31.863 5.308 30.445 1.00 79.27 C -ATOM 6557 CG2 VAL A 819 -32.356 5.642 28.046 1.00 79.27 C -ATOM 6558 N ASN A 820 -30.652 2.169 30.843 1.00 79.29 N -ATOM 6559 CA ASN A 820 -30.781 1.255 31.973 1.00 79.29 C -ATOM 6560 C ASN A 820 -31.746 1.769 33.066 1.00 79.29 C -ATOM 6561 CB ASN A 820 -29.378 0.893 32.484 1.00 79.29 C -ATOM 6562 O ASN A 820 -31.337 2.002 34.202 1.00 79.29 O -ATOM 6563 CG ASN A 820 -29.416 -0.225 33.511 1.00 79.29 C -ATOM 6564 ND2 ASN A 820 -28.567 -0.177 34.509 1.00 79.29 N -ATOM 6565 OD1 ASN A 820 -30.190 -1.168 33.424 1.00 79.29 O -ATOM 6566 N LEU A 821 -33.029 1.930 32.719 1.00 85.06 N -ATOM 6567 CA LEU A 821 -34.089 2.447 33.594 1.00 85.06 C -ATOM 6568 C LEU A 821 -35.116 1.348 33.960 1.00 85.06 C -ATOM 6569 CB LEU A 821 -34.725 3.669 32.899 1.00 85.06 C -ATOM 6570 O LEU A 821 -36.113 1.177 33.255 1.00 85.06 O -ATOM 6571 CG LEU A 821 -35.668 4.486 33.804 1.00 85.06 C -ATOM 6572 CD1 LEU A 821 -34.897 5.253 34.882 1.00 85.06 C -ATOM 6573 CD2 LEU A 821 -36.434 5.495 32.950 1.00 85.06 C -ATOM 6574 N PRO A 822 -34.881 0.553 35.022 1.00 88.47 N -ATOM 6575 CA PRO A 822 -35.828 -0.464 35.477 1.00 88.47 C -ATOM 6576 C PRO A 822 -36.996 0.113 36.299 1.00 88.47 C -ATOM 6577 CB PRO A 822 -34.985 -1.469 36.267 1.00 88.47 C -ATOM 6578 O PRO A 822 -36.866 1.129 36.981 1.00 88.47 O -ATOM 6579 CG PRO A 822 -33.835 -0.622 36.822 1.00 88.47 C -ATOM 6580 CD PRO A 822 -33.628 0.452 35.757 1.00 88.47 C -ATOM 6581 N ALA A 823 -38.126 -0.596 36.302 1.00 91.69 N -ATOM 6582 CA ALA A 823 -39.332 -0.309 37.087 1.00 91.69 C -ATOM 6583 C ALA A 823 -39.712 -1.528 37.946 1.00 91.69 C -ATOM 6584 CB ALA A 823 -40.459 0.060 36.117 1.00 91.69 C -ATOM 6585 O ALA A 823 -39.275 -2.633 37.642 1.00 91.69 O -ATOM 6586 N HIS A 824 -40.540 -1.376 38.989 1.00 93.18 N -ATOM 6587 CA HIS A 824 -41.033 -2.551 39.731 1.00 93.18 C -ATOM 6588 C HIS A 824 -41.893 -3.429 38.811 1.00 93.18 C -ATOM 6589 CB HIS A 824 -41.816 -2.124 40.987 1.00 93.18 C -ATOM 6590 O HIS A 824 -41.644 -4.629 38.673 1.00 93.18 O -ATOM 6591 CG HIS A 824 -42.433 -3.288 41.738 1.00 93.18 C -ATOM 6592 CD2 HIS A 824 -42.078 -3.748 42.981 1.00 93.18 C -ATOM 6593 ND1 HIS A 824 -43.445 -4.113 41.289 1.00 93.18 N -ATOM 6594 CE1 HIS A 824 -43.659 -5.063 42.209 1.00 93.18 C -ATOM 6595 NE2 HIS A 824 -42.879 -4.860 43.283 1.00 93.18 N -ATOM 6596 N THR A 825 -42.874 -2.804 38.153 1.00 95.22 N -ATOM 6597 CA THR A 825 -43.819 -3.473 37.257 1.00 95.22 C -ATOM 6598 C THR A 825 -43.679 -2.934 35.838 1.00 95.22 C -ATOM 6599 CB THR A 825 -45.257 -3.338 37.776 1.00 95.22 C -ATOM 6600 O THR A 825 -43.631 -1.721 35.632 1.00 95.22 O -ATOM 6601 CG2 THR A 825 -46.278 -4.099 36.929 1.00 95.22 C -ATOM 6602 OG1 THR A 825 -45.294 -3.862 39.085 1.00 95.22 O -ATOM 6603 N VAL A 826 -43.639 -3.829 34.853 1.00 95.54 N -ATOM 6604 CA VAL A 826 -43.671 -3.492 33.423 1.00 95.54 C -ATOM 6605 C VAL A 826 -44.956 -4.040 32.809 1.00 95.54 C -ATOM 6606 CB VAL A 826 -42.425 -4.020 32.687 1.00 95.54 C -ATOM 6607 O VAL A 826 -45.306 -5.188 33.061 1.00 95.54 O -ATOM 6608 CG1 VAL A 826 -42.498 -3.775 31.177 1.00 95.54 C -ATOM 6609 CG2 VAL A 826 -41.152 -3.328 33.192 1.00 95.54 C -ATOM 6610 N ILE A 827 -45.641 -3.240 31.991 1.00 95.78 N -ATOM 6611 CA ILE A 827 -46.837 -3.642 31.240 1.00 95.78 C -ATOM 6612 C ILE A 827 -46.573 -3.447 29.748 1.00 95.78 C -ATOM 6613 CB ILE A 827 -48.095 -2.858 31.692 1.00 95.78 C -ATOM 6614 O ILE A 827 -46.374 -2.323 29.304 1.00 95.78 O -ATOM 6615 CG1 ILE A 827 -48.286 -2.927 33.226 1.00 95.78 C -ATOM 6616 CG2 ILE A 827 -49.335 -3.395 30.945 1.00 95.78 C -ATOM 6617 CD1 ILE A 827 -49.549 -2.235 33.754 1.00 95.78 C -ATOM 6618 N ILE A 828 -46.613 -4.512 28.954 1.00 94.91 N -ATOM 6619 CA ILE A 828 -46.605 -4.442 27.489 1.00 94.91 C -ATOM 6620 C ILE A 828 -48.066 -4.405 27.022 1.00 94.91 C -ATOM 6621 CB ILE A 828 -45.768 -5.603 26.901 1.00 94.91 C -ATOM 6622 O ILE A 828 -48.805 -5.376 27.199 1.00 94.91 O -ATOM 6623 CG1 ILE A 828 -44.297 -5.480 27.370 1.00 94.91 C -ATOM 6624 CG2 ILE A 828 -45.860 -5.605 25.367 1.00 94.91 C -ATOM 6625 CD1 ILE A 828 -43.369 -6.590 26.867 1.00 94.91 C -ATOM 6626 N LYS A 829 -48.504 -3.259 26.486 1.00 92.45 N -ATOM 6627 CA LYS A 829 -49.879 -3.031 26.018 1.00 92.45 C -ATOM 6628 C LYS A 829 -49.985 -3.372 24.532 1.00 92.45 C -ATOM 6629 CB LYS A 829 -50.276 -1.574 26.298 1.00 92.45 C -ATOM 6630 O LYS A 829 -49.577 -2.583 23.683 1.00 92.45 O -ATOM 6631 CG LYS A 829 -51.667 -1.233 25.734 1.00 92.45 C -ATOM 6632 CD LYS A 829 -51.928 0.273 25.737 1.00 92.45 C -ATOM 6633 CE LYS A 829 -53.333 0.533 25.191 1.00 92.45 C -ATOM 6634 NZ LYS A 829 -53.393 1.794 24.423 1.00 92.45 N -ATOM 6635 N GLY A 830 -50.579 -4.526 24.234 1.00 88.64 N -ATOM 6636 CA GLY A 830 -50.590 -5.075 22.882 1.00 88.64 C -ATOM 6637 C GLY A 830 -49.202 -5.580 22.484 1.00 88.64 C -ATOM 6638 O GLY A 830 -48.190 -5.186 23.060 1.00 88.64 O -ATOM 6639 N THR A 831 -49.138 -6.443 21.478 1.00 88.67 N -ATOM 6640 CA THR A 831 -47.871 -6.976 20.943 1.00 88.67 C -ATOM 6641 C THR A 831 -47.691 -6.708 19.453 1.00 88.67 C -ATOM 6642 CB THR A 831 -47.732 -8.468 21.266 1.00 88.67 C -ATOM 6643 O THR A 831 -46.661 -7.061 18.896 1.00 88.67 O -ATOM 6644 CG2 THR A 831 -47.448 -8.669 22.757 1.00 88.67 C -ATOM 6645 OG1 THR A 831 -48.928 -9.148 20.961 1.00 88.67 O -ATOM 6646 N GLN A 832 -48.645 -6.019 18.821 1.00 85.39 N -ATOM 6647 CA GLN A 832 -48.624 -5.717 17.393 1.00 85.39 C -ATOM 6648 C GLN A 832 -47.922 -4.390 17.099 1.00 85.39 C -ATOM 6649 CB GLN A 832 -50.052 -5.761 16.825 1.00 85.39 C -ATOM 6650 O GLN A 832 -48.233 -3.354 17.690 1.00 85.39 O -ATOM 6651 CG GLN A 832 -50.537 -7.215 16.831 1.00 85.39 C -ATOM 6652 CD GLN A 832 -51.962 -7.439 16.348 1.00 85.39 C -ATOM 6653 NE2 GLN A 832 -52.325 -8.687 16.168 1.00 85.39 N -ATOM 6654 OE1 GLN A 832 -52.765 -6.533 16.167 1.00 85.39 O -ATOM 6655 N VAL A 833 -47.008 -4.425 16.135 1.00 84.70 N -ATOM 6656 CA VAL A 833 -46.272 -3.284 15.590 1.00 84.70 C -ATOM 6657 C VAL A 833 -46.497 -3.218 14.079 1.00 84.70 C -ATOM 6658 CB VAL A 833 -44.780 -3.377 15.980 1.00 84.70 C -ATOM 6659 O VAL A 833 -46.643 -4.243 13.417 1.00 84.70 O -ATOM 6660 CG1 VAL A 833 -44.051 -4.576 15.357 1.00 84.70 C -ATOM 6661 CG2 VAL A 833 -44.020 -2.093 15.627 1.00 84.70 C -ATOM 6662 N TYR A 834 -46.542 -2.017 13.507 1.00 83.04 N -ATOM 6663 CA TYR A 834 -46.541 -1.869 12.054 1.00 83.04 C -ATOM 6664 C TYR A 834 -45.113 -2.051 11.521 1.00 83.04 C -ATOM 6665 CB TYR A 834 -47.149 -0.520 11.660 1.00 83.04 C -ATOM 6666 O TYR A 834 -44.221 -1.291 11.903 1.00 83.04 O -ATOM 6667 CG TYR A 834 -47.112 -0.306 10.164 1.00 83.04 C -ATOM 6668 CD1 TYR A 834 -46.143 0.548 9.610 1.00 83.04 C -ATOM 6669 CD2 TYR A 834 -47.964 -1.051 9.325 1.00 83.04 C -ATOM 6670 CE1 TYR A 834 -46.008 0.647 8.214 1.00 83.04 C -ATOM 6671 CE2 TYR A 834 -47.817 -0.965 7.926 1.00 83.04 C -ATOM 6672 OH TYR A 834 -46.653 -0.089 6.025 1.00 83.04 O -ATOM 6673 CZ TYR A 834 -46.824 -0.132 7.370 1.00 83.04 C -ATOM 6674 N SER A 835 -44.903 -3.041 10.650 1.00 82.96 N -ATOM 6675 CA SER A 835 -43.623 -3.321 9.996 1.00 82.96 C -ATOM 6676 C SER A 835 -43.662 -2.853 8.534 1.00 82.96 C -ATOM 6677 CB SER A 835 -43.305 -4.817 10.080 1.00 82.96 C -ATOM 6678 O SER A 835 -44.331 -3.497 7.722 1.00 82.96 O -ATOM 6679 OG SER A 835 -42.088 -5.072 9.400 1.00 82.96 O -ATOM 6680 N PRO A 836 -42.945 -1.770 8.164 1.00 84.81 N -ATOM 6681 CA PRO A 836 -42.870 -1.301 6.778 1.00 84.81 C -ATOM 6682 C PRO A 836 -42.275 -2.343 5.824 1.00 84.81 C -ATOM 6683 CB PRO A 836 -41.989 -0.051 6.816 1.00 84.81 C -ATOM 6684 O PRO A 836 -42.777 -2.525 4.721 1.00 84.81 O -ATOM 6685 CG PRO A 836 -42.141 0.461 8.244 1.00 84.81 C -ATOM 6686 CD PRO A 836 -42.265 -0.831 9.045 1.00 84.81 C -ATOM 6687 N GLU A 837 -41.254 -3.080 6.274 1.00 84.88 N -ATOM 6688 CA GLU A 837 -40.584 -4.132 5.496 1.00 84.88 C -ATOM 6689 C GLU A 837 -41.529 -5.280 5.128 1.00 84.88 C -ATOM 6690 CB GLU A 837 -39.396 -4.649 6.321 1.00 84.88 C -ATOM 6691 O GLU A 837 -41.430 -5.836 4.038 1.00 84.88 O -ATOM 6692 CG GLU A 837 -38.645 -5.811 5.649 1.00 84.88 C -ATOM 6693 CD GLU A 837 -37.256 -6.044 6.257 1.00 84.88 C -ATOM 6694 OE1 GLU A 837 -36.394 -6.579 5.524 1.00 84.88 O -ATOM 6695 OE2 GLU A 837 -37.046 -5.636 7.422 1.00 84.88 O -ATOM 6696 N LYS A 838 -42.484 -5.614 6.005 1.00 84.60 N -ATOM 6697 CA LYS A 838 -43.532 -6.615 5.736 1.00 84.60 C -ATOM 6698 C LYS A 838 -44.855 -5.978 5.273 1.00 84.60 C -ATOM 6699 CB LYS A 838 -43.649 -7.591 6.932 1.00 84.60 C -ATOM 6700 O LYS A 838 -45.835 -6.697 5.100 1.00 84.60 O -ATOM 6701 CG LYS A 838 -42.352 -8.415 7.098 1.00 84.60 C -ATOM 6702 CD LYS A 838 -42.384 -9.482 8.210 1.00 84.60 C -ATOM 6703 CE LYS A 838 -41.036 -10.232 8.214 1.00 84.60 C -ATOM 6704 NZ LYS A 838 -40.938 -11.319 9.222 1.00 84.60 N -ATOM 6705 N GLY A 839 -44.900 -4.653 5.083 1.00 82.33 N -ATOM 6706 CA GLY A 839 -46.059 -3.875 4.617 1.00 82.33 C -ATOM 6707 C GLY A 839 -47.290 -3.862 5.532 1.00 82.33 C -ATOM 6708 O GLY A 839 -48.326 -3.297 5.170 1.00 82.33 O -ATOM 6709 N ARG A 840 -47.221 -4.515 6.698 1.00 84.32 N -ATOM 6710 CA ARG A 840 -48.385 -4.897 7.511 1.00 84.32 C -ATOM 6711 C ARG A 840 -48.098 -4.837 9.006 1.00 84.32 C -ATOM 6712 CB ARG A 840 -48.909 -6.279 7.053 1.00 84.32 C -ATOM 6713 O ARG A 840 -46.956 -4.708 9.442 1.00 84.32 O -ATOM 6714 CG ARG A 840 -48.042 -7.502 7.419 1.00 84.32 C -ATOM 6715 CD ARG A 840 -48.545 -8.740 6.652 1.00 84.32 C -ATOM 6716 NE ARG A 840 -47.669 -9.920 6.816 1.00 84.32 N -ATOM 6717 NH1 ARG A 840 -49.141 -11.514 6.030 1.00 84.32 N -ATOM 6718 NH2 ARG A 840 -47.073 -12.116 6.571 1.00 84.32 N -ATOM 6719 CZ ARG A 840 -47.965 -11.169 6.477 1.00 84.32 C -ATOM 6720 N TRP A 841 -49.158 -4.944 9.799 1.00 83.06 N -ATOM 6721 CA TRP A 841 -49.030 -5.160 11.237 1.00 83.06 C -ATOM 6722 C TRP A 841 -48.568 -6.596 11.499 1.00 83.06 C -ATOM 6723 CB TRP A 841 -50.344 -4.815 11.945 1.00 83.06 C -ATOM 6724 O TRP A 841 -49.130 -7.540 10.947 1.00 83.06 O -ATOM 6725 CG TRP A 841 -50.701 -3.357 11.900 1.00 83.06 C -ATOM 6726 CD1 TRP A 841 -51.316 -2.721 10.875 1.00 83.06 C -ATOM 6727 CD2 TRP A 841 -50.448 -2.329 12.909 1.00 83.06 C -ATOM 6728 CE2 TRP A 841 -50.945 -1.083 12.420 1.00 83.06 C -ATOM 6729 CE3 TRP A 841 -49.860 -2.325 14.193 1.00 83.06 C -ATOM 6730 NE1 TRP A 841 -51.446 -1.377 11.170 1.00 83.06 N -ATOM 6731 CH2 TRP A 841 -50.278 0.070 14.442 1.00 83.06 C -ATOM 6732 CZ2 TRP A 841 -50.868 0.103 13.166 1.00 83.06 C -ATOM 6733 CZ3 TRP A 841 -49.776 -1.142 14.952 1.00 83.06 C -ATOM 6734 N THR A 842 -47.538 -6.747 12.323 1.00 84.01 N -ATOM 6735 CA THR A 842 -46.976 -8.030 12.755 1.00 84.01 C -ATOM 6736 C THR A 842 -46.811 -8.025 14.268 1.00 84.01 C -ATOM 6737 CB THR A 842 -45.624 -8.334 12.079 1.00 84.01 C -ATOM 6738 O THR A 842 -46.767 -6.967 14.894 1.00 84.01 O -ATOM 6739 CG2 THR A 842 -45.747 -8.422 10.556 1.00 84.01 C -ATOM 6740 OG1 THR A 842 -44.653 -7.351 12.361 1.00 84.01 O -ATOM 6741 N GLU A 843 -46.700 -9.200 14.872 1.00 85.57 N -ATOM 6742 CA GLU A 843 -46.320 -9.311 16.279 1.00 85.57 C -ATOM 6743 C GLU A 843 -44.861 -8.859 16.502 1.00 85.57 C -ATOM 6744 CB GLU A 843 -46.565 -10.749 16.751 1.00 85.57 C -ATOM 6745 O GLU A 843 -44.049 -8.821 15.572 1.00 85.57 O -ATOM 6746 CG GLU A 843 -48.038 -11.192 16.665 1.00 85.57 C -ATOM 6747 CD GLU A 843 -49.028 -10.326 17.471 1.00 85.57 C -ATOM 6748 OE1 GLU A 843 -50.209 -10.227 17.061 1.00 85.57 O -ATOM 6749 OE2 GLU A 843 -48.637 -9.722 18.499 1.00 85.57 O -ATOM 6750 N LEU A 844 -44.536 -8.474 17.737 1.00 85.02 N -ATOM 6751 CA LEU A 844 -43.194 -8.059 18.143 1.00 85.02 C -ATOM 6752 C LEU A 844 -42.220 -9.239 18.193 1.00 85.02 C -ATOM 6753 CB LEU A 844 -43.239 -7.397 19.529 1.00 85.02 C -ATOM 6754 O LEU A 844 -42.526 -10.289 18.770 1.00 85.02 O -ATOM 6755 CG LEU A 844 -43.570 -5.899 19.538 1.00 85.02 C -ATOM 6756 CD1 LEU A 844 -43.689 -5.486 21.001 1.00 85.02 C -ATOM 6757 CD2 LEU A 844 -42.471 -5.039 18.908 1.00 85.02 C -ATOM 6758 N GLY A 845 -41.009 -8.998 17.685 1.00 81.25 N -ATOM 6759 CA GLY A 845 -39.903 -9.949 17.715 1.00 81.25 C -ATOM 6760 C GLY A 845 -39.470 -10.328 19.134 1.00 81.25 C -ATOM 6761 O GLY A 845 -39.587 -9.554 20.090 1.00 81.25 O -ATOM 6762 N ALA A 846 -38.922 -11.538 19.260 1.00 80.14 N -ATOM 6763 CA ALA A 846 -38.502 -12.140 20.526 1.00 80.14 C -ATOM 6764 C ALA A 846 -37.601 -11.224 21.384 1.00 80.14 C -ATOM 6765 CB ALA A 846 -37.777 -13.444 20.162 1.00 80.14 C -ATOM 6766 O ALA A 846 -37.792 -11.102 22.598 1.00 80.14 O -ATOM 6767 N LEU A 847 -36.649 -10.546 20.736 1.00 82.64 N -ATOM 6768 CA LEU A 847 -35.665 -9.664 21.366 1.00 82.64 C -ATOM 6769 C LEU A 847 -36.314 -8.480 22.107 1.00 82.64 C -ATOM 6770 CB LEU A 847 -34.686 -9.178 20.270 1.00 82.64 C -ATOM 6771 O LEU A 847 -35.940 -8.177 23.240 1.00 82.64 O -ATOM 6772 CG LEU A 847 -33.221 -9.541 20.561 1.00 82.64 C -ATOM 6773 CD1 LEU A 847 -32.959 -11.021 20.285 1.00 82.64 C -ATOM 6774 CD2 LEU A 847 -32.295 -8.730 19.658 1.00 82.64 C -ATOM 6775 N ASP A 848 -37.308 -7.829 21.496 1.00 85.35 N -ATOM 6776 CA ASP A 848 -37.987 -6.657 22.063 1.00 85.35 C -ATOM 6777 C ASP A 848 -38.747 -7.005 23.350 1.00 85.35 C -ATOM 6778 CB ASP A 848 -38.947 -6.066 21.013 1.00 85.35 C -ATOM 6779 O ASP A 848 -38.665 -6.286 24.349 1.00 85.35 O -ATOM 6780 CG ASP A 848 -38.264 -5.082 20.063 1.00 85.35 C -ATOM 6781 OD1 ASP A 848 -37.504 -4.224 20.572 1.00 85.35 O -ATOM 6782 OD2 ASP A 848 -38.534 -5.159 18.849 1.00 85.35 O -ATOM 6783 N ILE A 849 -39.444 -8.144 23.359 1.00 88.03 N -ATOM 6784 CA ILE A 849 -40.183 -8.634 24.530 1.00 88.03 C -ATOM 6785 C ILE A 849 -39.228 -9.021 25.668 1.00 88.03 C -ATOM 6786 CB ILE A 849 -41.094 -9.806 24.111 1.00 88.03 C -ATOM 6787 O ILE A 849 -39.450 -8.624 26.817 1.00 88.03 O -ATOM 6788 CG1 ILE A 849 -42.137 -9.394 23.049 1.00 88.03 C -ATOM 6789 CG2 ILE A 849 -41.792 -10.444 25.325 1.00 88.03 C -ATOM 6790 CD1 ILE A 849 -43.158 -8.326 23.460 1.00 88.03 C -ATOM 6791 N LEU A 850 -38.143 -9.744 25.356 1.00 84.97 N -ATOM 6792 CA LEU A 850 -37.111 -10.123 26.330 1.00 84.97 C -ATOM 6793 C LEU A 850 -36.423 -8.903 26.958 1.00 84.97 C -ATOM 6794 CB LEU A 850 -36.061 -11.023 25.649 1.00 84.97 C -ATOM 6795 O LEU A 850 -36.118 -8.925 28.155 1.00 84.97 O -ATOM 6796 CG LEU A 850 -36.504 -12.476 25.392 1.00 84.97 C -ATOM 6797 CD1 LEU A 850 -35.426 -13.190 24.579 1.00 84.97 C -ATOM 6798 CD2 LEU A 850 -36.697 -13.262 26.692 1.00 84.97 C -ATOM 6799 N GLN A 851 -36.208 -7.834 26.186 1.00 86.16 N -ATOM 6800 CA GLN A 851 -35.573 -6.613 26.675 1.00 86.16 C -ATOM 6801 C GLN A 851 -36.542 -5.724 27.470 1.00 86.16 C -ATOM 6802 CB GLN A 851 -34.918 -5.883 25.491 1.00 86.16 C -ATOM 6803 O GLN A 851 -36.172 -5.217 28.532 1.00 86.16 O -ATOM 6804 CG GLN A 851 -34.050 -4.686 25.911 1.00 86.16 C -ATOM 6805 CD GLN A 851 -32.793 -5.033 26.712 1.00 86.16 C -ATOM 6806 NE2 GLN A 851 -31.971 -4.054 27.011 1.00 86.16 N -ATOM 6807 OE1 GLN A 851 -32.531 -6.147 27.131 1.00 86.16 O -ATOM 6808 N MET A 852 -37.798 -5.576 27.031 1.00 89.63 N -ATOM 6809 CA MET A 852 -38.822 -4.818 27.765 1.00 89.63 C -ATOM 6810 C MET A 852 -39.148 -5.453 29.122 1.00 89.63 C -ATOM 6811 CB MET A 852 -40.087 -4.658 26.911 1.00 89.63 C -ATOM 6812 O MET A 852 -39.069 -4.777 30.149 1.00 89.63 O -ATOM 6813 CG MET A 852 -39.908 -3.573 25.844 1.00 89.63 C -ATOM 6814 SD MET A 852 -41.413 -3.187 24.919 1.00 89.63 S -ATOM 6815 CE MET A 852 -41.479 -4.606 23.811 1.00 89.63 C -ATOM 6816 N LEU A 853 -39.419 -6.763 29.170 1.00 88.90 N -ATOM 6817 CA LEU A 853 -39.611 -7.487 30.438 1.00 88.90 C -ATOM 6818 C LEU A 853 -38.294 -7.648 31.222 1.00 88.90 C -ATOM 6819 CB LEU A 853 -40.293 -8.837 30.164 1.00 88.90 C -ATOM 6820 O LEU A 853 -38.304 -7.832 32.441 1.00 88.90 O -ATOM 6821 CG LEU A 853 -41.714 -8.702 29.582 1.00 88.90 C -ATOM 6822 CD1 LEU A 853 -42.233 -10.074 29.182 1.00 88.90 C -ATOM 6823 CD2 LEU A 853 -42.713 -8.097 30.571 1.00 88.90 C -ATOM 6824 N GLY A 854 -37.145 -7.475 30.564 1.00 84.88 N -ATOM 6825 CA GLY A 854 -35.843 -7.279 31.200 1.00 84.88 C -ATOM 6826 C GLY A 854 -35.784 -6.070 32.145 1.00 84.88 C -ATOM 6827 O GLY A 854 -34.994 -6.086 33.087 1.00 84.88 O -ATOM 6828 N ARG A 855 -36.647 -5.058 31.963 1.00 87.80 N -ATOM 6829 CA ARG A 855 -36.718 -3.858 32.822 1.00 87.80 C -ATOM 6830 C ARG A 855 -37.603 -4.014 34.072 1.00 87.80 C -ATOM 6831 CB ARG A 855 -37.098 -2.622 31.971 1.00 87.80 C -ATOM 6832 O ARG A 855 -37.629 -3.098 34.888 1.00 87.80 O -ATOM 6833 CG ARG A 855 -36.158 -2.322 30.780 1.00 87.80 C -ATOM 6834 CD ARG A 855 -34.690 -2.172 31.211 1.00 87.80 C -ATOM 6835 NE ARG A 855 -33.769 -1.843 30.098 1.00 87.80 N -ATOM 6836 NH1 ARG A 855 -31.835 -2.041 31.298 1.00 87.80 N -ATOM 6837 NH2 ARG A 855 -31.734 -1.317 29.193 1.00 87.80 N -ATOM 6838 CZ ARG A 855 -32.452 -1.735 30.194 1.00 87.80 C -ATOM 6839 N ALA A 856 -38.287 -5.148 34.259 1.00 90.34 N -ATOM 6840 CA ALA A 856 -39.117 -5.408 35.443 1.00 90.34 C -ATOM 6841 C ALA A 856 -38.293 -5.868 36.663 1.00 90.34 C -ATOM 6842 CB ALA A 856 -40.194 -6.433 35.074 1.00 90.34 C -ATOM 6843 O ALA A 856 -37.496 -6.804 36.565 1.00 90.34 O -ATOM 6844 N GLY A 857 -38.528 -5.261 37.825 1.00 88.97 N -ATOM 6845 CA GLY A 857 -37.775 -5.454 39.065 1.00 88.97 C -ATOM 6846 C GLY A 857 -36.440 -4.706 39.062 1.00 88.97 C -ATOM 6847 O GLY A 857 -35.499 -5.089 38.366 1.00 88.97 O -ATOM 6848 N ARG A 858 -36.328 -3.653 39.876 1.00 84.99 N -ATOM 6849 CA ARG A 858 -35.112 -2.839 40.013 1.00 84.99 C -ATOM 6850 C ARG A 858 -34.093 -3.532 40.923 1.00 84.99 C -ATOM 6851 CB ARG A 858 -35.456 -1.465 40.599 1.00 84.99 C -ATOM 6852 O ARG A 858 -34.407 -3.770 42.094 1.00 84.99 O -ATOM 6853 CG ARG A 858 -36.466 -0.672 39.760 1.00 84.99 C -ATOM 6854 CD ARG A 858 -37.002 0.531 40.530 1.00 84.99 C -ATOM 6855 NE ARG A 858 -37.860 0.085 41.641 1.00 84.99 N -ATOM 6856 NH1 ARG A 858 -38.544 2.135 42.322 1.00 84.99 N -ATOM 6857 NH2 ARG A 858 -39.392 0.311 43.296 1.00 84.99 N -ATOM 6858 CZ ARG A 858 -38.598 0.841 42.417 1.00 84.99 C -ATOM 6859 N PRO A 859 -32.855 -3.790 40.457 1.00 77.28 N -ATOM 6860 CA PRO A 859 -31.773 -4.238 41.327 1.00 77.28 C -ATOM 6861 C PRO A 859 -31.608 -3.314 42.542 1.00 77.28 C -ATOM 6862 CB PRO A 859 -30.517 -4.266 40.448 1.00 77.28 C -ATOM 6863 O PRO A 859 -31.821 -2.108 42.441 1.00 77.28 O -ATOM 6864 CG PRO A 859 -31.079 -4.467 39.040 1.00 77.28 C -ATOM 6865 CD PRO A 859 -32.381 -3.671 39.086 1.00 77.28 C -ATOM 6866 N GLN A 860 -31.212 -3.883 43.683 1.00 77.42 N -ATOM 6867 CA GLN A 860 -31.068 -3.219 44.993 1.00 77.42 C -ATOM 6868 C GLN A 860 -32.368 -2.741 45.675 1.00 77.42 C -ATOM 6869 CB GLN A 860 -30.041 -2.067 44.946 1.00 77.42 C -ATOM 6870 O GLN A 860 -32.379 -2.679 46.902 1.00 77.42 O -ATOM 6871 CG GLN A 860 -28.709 -2.403 44.252 1.00 77.42 C -ATOM 6872 CD GLN A 860 -27.742 -1.220 44.226 1.00 77.42 C -ATOM 6873 NE2 GLN A 860 -26.694 -1.282 43.434 1.00 77.42 N -ATOM 6874 OE1 GLN A 860 -27.879 -0.229 44.918 1.00 77.42 O -ATOM 6875 N TYR A 861 -33.446 -2.427 44.943 1.00 82.16 N -ATOM 6876 CA TYR A 861 -34.675 -1.869 45.535 1.00 82.16 C -ATOM 6877 C TYR A 861 -35.840 -2.857 45.658 1.00 82.16 C -ATOM 6878 CB TYR A 861 -35.138 -0.639 44.746 1.00 82.16 C -ATOM 6879 O TYR A 861 -36.551 -2.809 46.660 1.00 82.16 O -ATOM 6880 CG TYR A 861 -34.117 0.477 44.642 1.00 82.16 C -ATOM 6881 CD1 TYR A 861 -33.749 1.216 45.785 1.00 82.16 C -ATOM 6882 CD2 TYR A 861 -33.518 0.758 43.401 1.00 82.16 C -ATOM 6883 CE1 TYR A 861 -32.782 2.237 45.682 1.00 82.16 C -ATOM 6884 CE2 TYR A 861 -32.554 1.775 43.295 1.00 82.16 C -ATOM 6885 OH TYR A 861 -31.227 3.473 44.314 1.00 82.16 O -ATOM 6886 CZ TYR A 861 -32.176 2.511 44.434 1.00 82.16 C -ATOM 6887 N ASP A 862 -36.056 -3.718 44.660 1.00 86.54 N -ATOM 6888 CA ASP A 862 -37.233 -4.592 44.602 1.00 86.54 C -ATOM 6889 C ASP A 862 -36.874 -6.048 44.948 1.00 86.54 C -ATOM 6890 CB ASP A 862 -37.918 -4.485 43.230 1.00 86.54 C -ATOM 6891 O ASP A 862 -35.835 -6.567 44.539 1.00 86.54 O -ATOM 6892 CG ASP A 862 -38.371 -3.066 42.867 1.00 86.54 C -ATOM 6893 OD1 ASP A 862 -38.849 -2.306 43.737 1.00 86.54 O -ATOM 6894 OD2 ASP A 862 -38.237 -2.676 41.686 1.00 86.54 O -ATOM 6895 N THR A 863 -37.746 -6.732 45.697 1.00 86.22 N -ATOM 6896 CA THR A 863 -37.560 -8.146 46.091 1.00 86.22 C -ATOM 6897 C THR A 863 -37.998 -9.133 45.007 1.00 86.22 C -ATOM 6898 CB THR A 863 -38.333 -8.460 47.379 1.00 86.22 C -ATOM 6899 O THR A 863 -37.460 -10.237 44.920 1.00 86.22 O -ATOM 6900 CG2 THR A 863 -37.778 -7.711 48.590 1.00 86.22 C -ATOM 6901 OG1 THR A 863 -39.683 -8.076 47.243 1.00 86.22 O -ATOM 6902 N LYS A 864 -38.958 -8.721 44.176 1.00 89.84 N -ATOM 6903 CA LYS A 864 -39.380 -9.342 42.917 1.00 89.84 C -ATOM 6904 C LYS A 864 -39.766 -8.227 41.937 1.00 89.84 C -ATOM 6905 CB LYS A 864 -40.532 -10.345 43.147 1.00 89.84 C -ATOM 6906 O LYS A 864 -40.116 -7.134 42.370 1.00 89.84 O -ATOM 6907 CG LYS A 864 -41.862 -9.691 43.574 1.00 89.84 C -ATOM 6908 CD LYS A 864 -43.020 -10.699 43.647 1.00 89.84 C -ATOM 6909 CE LYS A 864 -44.356 -9.940 43.619 1.00 89.84 C -ATOM 6910 NZ LYS A 864 -45.520 -10.852 43.522 1.00 89.84 N -ATOM 6911 N GLY A 865 -39.713 -8.502 40.641 1.00 91.06 N -ATOM 6912 CA GLY A 865 -40.325 -7.682 39.597 1.00 91.06 C -ATOM 6913 C GLY A 865 -41.592 -8.343 39.071 1.00 91.06 C -ATOM 6914 O GLY A 865 -41.755 -9.557 39.208 1.00 91.06 O -ATOM 6915 N GLU A 866 -42.462 -7.563 38.438 1.00 93.85 N -ATOM 6916 CA GLU A 866 -43.685 -8.071 37.809 1.00 93.85 C -ATOM 6917 C GLU A 866 -43.754 -7.656 36.332 1.00 93.85 C -ATOM 6918 CB GLU A 866 -44.902 -7.631 38.634 1.00 93.85 C -ATOM 6919 O GLU A 866 -43.565 -6.490 35.986 1.00 93.85 O -ATOM 6920 CG GLU A 866 -46.176 -8.374 38.211 1.00 93.85 C -ATOM 6921 CD GLU A 866 -47.360 -8.095 39.149 1.00 93.85 C -ATOM 6922 OE1 GLU A 866 -48.490 -8.009 38.617 1.00 93.85 O -ATOM 6923 OE2 GLU A 866 -47.129 -7.995 40.380 1.00 93.85 O -ATOM 6924 N GLY A 867 -43.970 -8.628 35.448 1.00 93.58 N -ATOM 6925 CA GLY A 867 -44.013 -8.444 34.002 1.00 93.58 C -ATOM 6926 C GLY A 867 -45.369 -8.842 33.436 1.00 93.58 C -ATOM 6927 O GLY A 867 -45.709 -10.023 33.417 1.00 93.58 O -ATOM 6928 N ILE A 868 -46.135 -7.867 32.959 1.00 95.26 N -ATOM 6929 CA ILE A 868 -47.483 -8.052 32.424 1.00 95.26 C -ATOM 6930 C ILE A 868 -47.439 -7.891 30.900 1.00 95.26 C -ATOM 6931 CB ILE A 868 -48.486 -7.092 33.106 1.00 95.26 C -ATOM 6932 O ILE A 868 -46.931 -6.889 30.401 1.00 95.26 O -ATOM 6933 CG1 ILE A 868 -48.346 -7.135 34.652 1.00 95.26 C -ATOM 6934 CG2 ILE A 868 -49.919 -7.423 32.647 1.00 95.26 C -ATOM 6935 CD1 ILE A 868 -49.372 -6.312 35.438 1.00 95.26 C -ATOM 6936 N LEU A 869 -47.971 -8.854 30.149 1.00 94.75 N -ATOM 6937 CA LEU A 869 -47.991 -8.850 28.682 1.00 94.75 C -ATOM 6938 C LEU A 869 -49.429 -9.031 28.192 1.00 94.75 C -ATOM 6939 CB LEU A 869 -46.998 -9.922 28.182 1.00 94.75 C -ATOM 6940 O LEU A 869 -50.036 -10.075 28.420 1.00 94.75 O -ATOM 6941 CG LEU A 869 -46.798 -9.996 26.652 1.00 94.75 C -ATOM 6942 CD1 LEU A 869 -45.477 -10.703 26.343 1.00 94.75 C -ATOM 6943 CD2 LEU A 869 -47.902 -10.785 25.946 1.00 94.75 C -ATOM 6944 N ILE A 870 -49.976 -8.017 27.520 1.00 94.12 N -ATOM 6945 CA ILE A 870 -51.343 -8.018 26.981 1.00 94.12 C -ATOM 6946 C ILE A 870 -51.263 -8.231 25.466 1.00 94.12 C -ATOM 6947 CB ILE A 870 -52.090 -6.713 27.348 1.00 94.12 C -ATOM 6948 O ILE A 870 -50.615 -7.455 24.771 1.00 94.12 O -ATOM 6949 CG1 ILE A 870 -52.030 -6.400 28.866 1.00 94.12 C -ATOM 6950 CG2 ILE A 870 -53.555 -6.820 26.879 1.00 94.12 C -ATOM 6951 CD1 ILE A 870 -52.501 -4.984 29.218 1.00 94.12 C -ATOM 6952 N THR A 871 -51.913 -9.271 24.949 1.00 92.25 N -ATOM 6953 CA THR A 871 -51.768 -9.743 23.560 1.00 92.25 C -ATOM 6954 C THR A 871 -53.075 -10.348 23.024 1.00 92.25 C -ATOM 6955 CB THR A 871 -50.586 -10.732 23.480 1.00 92.25 C -ATOM 6956 O THR A 871 -54.076 -10.441 23.739 1.00 92.25 O -ATOM 6957 CG2 THR A 871 -50.790 -12.012 24.299 1.00 92.25 C -ATOM 6958 OG1 THR A 871 -50.330 -11.115 22.156 1.00 92.25 O -ATOM 6959 N SER A 872 -53.089 -10.756 21.757 1.00 89.32 N -ATOM 6960 CA SER A 872 -54.144 -11.585 21.165 1.00 89.32 C -ATOM 6961 C SER A 872 -54.067 -13.013 21.724 1.00 89.32 C -ATOM 6962 CB SER A 872 -53.979 -11.603 19.641 1.00 89.32 C -ATOM 6963 O SER A 872 -52.981 -13.545 21.932 1.00 89.32 O -ATOM 6964 OG SER A 872 -54.170 -10.301 19.119 1.00 89.32 O -ATOM 6965 N HIS A 873 -55.204 -13.673 21.965 1.00 89.46 N -ATOM 6966 CA HIS A 873 -55.212 -15.003 22.599 1.00 89.46 C -ATOM 6967 C HIS A 873 -54.432 -16.092 21.830 1.00 89.46 C -ATOM 6968 CB HIS A 873 -56.666 -15.419 22.856 1.00 89.46 C -ATOM 6969 O HIS A 873 -53.908 -17.001 22.471 1.00 89.46 O -ATOM 6970 CG HIS A 873 -56.823 -16.779 23.493 1.00 89.46 C -ATOM 6971 CD2 HIS A 873 -57.176 -17.937 22.853 1.00 89.46 C -ATOM 6972 ND1 HIS A 873 -56.676 -17.086 24.828 1.00 89.46 N -ATOM 6973 CE1 HIS A 873 -56.936 -18.397 24.984 1.00 89.46 C -ATOM 6974 NE2 HIS A 873 -57.262 -18.954 23.807 1.00 89.46 N -ATOM 6975 N GLY A 874 -54.310 -15.995 20.499 1.00 86.40 N -ATOM 6976 CA GLY A 874 -53.507 -16.930 19.693 1.00 86.40 C -ATOM 6977 C GLY A 874 -52.020 -16.935 20.069 1.00 86.40 C -ATOM 6978 O GLY A 874 -51.430 -17.993 20.281 1.00 86.40 O -ATOM 6979 N GLU A 875 -51.444 -15.750 20.278 1.00 88.52 N -ATOM 6980 CA GLU A 875 -49.994 -15.558 20.450 1.00 88.52 C -ATOM 6981 C GLU A 875 -49.510 -15.844 21.876 1.00 88.52 C -ATOM 6982 CB GLU A 875 -49.608 -14.130 20.027 1.00 88.52 C -ATOM 6983 O GLU A 875 -48.311 -15.936 22.154 1.00 88.52 O -ATOM 6984 CG GLU A 875 -50.260 -13.682 18.711 1.00 88.52 C -ATOM 6985 CD GLU A 875 -50.226 -14.784 17.644 1.00 88.52 C -ATOM 6986 OE1 GLU A 875 -51.328 -15.127 17.158 1.00 88.52 O -ATOM 6987 OE2 GLU A 875 -49.134 -15.362 17.434 1.00 88.52 O -ATOM 6988 N LEU A 876 -50.449 -16.035 22.806 1.00 87.76 N -ATOM 6989 CA LEU A 876 -50.165 -16.279 24.215 1.00 87.76 C -ATOM 6990 C LEU A 876 -49.300 -17.539 24.426 1.00 87.76 C -ATOM 6991 CB LEU A 876 -51.519 -16.295 24.949 1.00 87.76 C -ATOM 6992 O LEU A 876 -48.475 -17.562 25.337 1.00 87.76 O -ATOM 6993 CG LEU A 876 -51.397 -16.475 26.474 1.00 87.76 C -ATOM 6994 CD1 LEU A 876 -52.388 -15.578 27.218 1.00 87.76 C -ATOM 6995 CD2 LEU A 876 -51.690 -17.923 26.868 1.00 87.76 C -ATOM 6996 N GLN A 877 -49.420 -18.563 23.571 1.00 87.91 N -ATOM 6997 CA GLN A 877 -48.575 -19.765 23.639 1.00 87.91 C -ATOM 6998 C GLN A 877 -47.128 -19.529 23.141 1.00 87.91 C -ATOM 6999 CB GLN A 877 -49.297 -20.926 22.924 1.00 87.91 C -ATOM 7000 O GLN A 877 -46.196 -20.136 23.682 1.00 87.91 O -ATOM 7001 CG GLN A 877 -48.397 -22.165 22.813 1.00 87.91 C -ATOM 7002 CD GLN A 877 -49.093 -23.465 22.423 1.00 87.91 C -ATOM 7003 NE2 GLN A 877 -48.422 -24.328 21.691 1.00 87.91 N -ATOM 7004 OE1 GLN A 877 -50.205 -23.770 22.821 1.00 87.91 O -ATOM 7005 N TYR A 878 -46.921 -18.631 22.173 1.00 88.62 N -ATOM 7006 CA TYR A 878 -45.587 -18.249 21.694 1.00 88.62 C -ATOM 7007 C TYR A 878 -44.833 -17.453 22.768 1.00 88.62 C -ATOM 7008 CB TYR A 878 -45.719 -17.477 20.372 1.00 88.62 C -ATOM 7009 O TYR A 878 -43.746 -17.858 23.189 1.00 88.62 O -ATOM 7010 CG TYR A 878 -44.487 -16.686 19.982 1.00 88.62 C -ATOM 7011 CD1 TYR A 878 -44.479 -15.290 20.167 1.00 88.62 C -ATOM 7012 CD2 TYR A 878 -43.365 -17.329 19.421 1.00 88.62 C -ATOM 7013 CE1 TYR A 878 -43.368 -14.535 19.756 1.00 88.62 C -ATOM 7014 CE2 TYR A 878 -42.236 -16.574 19.041 1.00 88.62 C -ATOM 7015 OH TYR A 878 -41.201 -14.410 18.786 1.00 88.62 O -ATOM 7016 CZ TYR A 878 -42.246 -15.172 19.194 1.00 88.62 C -ATOM 7017 N TYR A 879 -45.450 -16.402 23.321 1.00 89.15 N -ATOM 7018 CA TYR A 879 -44.810 -15.581 24.355 1.00 89.15 C -ATOM 7019 C TYR A 879 -44.522 -16.352 25.651 1.00 89.15 C -ATOM 7020 CB TYR A 879 -45.642 -14.315 24.606 1.00 89.15 C -ATOM 7021 O TYR A 879 -43.471 -16.147 26.262 1.00 89.15 O -ATOM 7022 CG TYR A 879 -45.626 -13.352 23.432 1.00 89.15 C -ATOM 7023 CD1 TYR A 879 -44.388 -12.883 22.948 1.00 89.15 C -ATOM 7024 CD2 TYR A 879 -46.820 -12.963 22.790 1.00 89.15 C -ATOM 7025 CE1 TYR A 879 -44.339 -12.056 21.815 1.00 89.15 C -ATOM 7026 CE2 TYR A 879 -46.771 -12.100 21.675 1.00 89.15 C -ATOM 7027 OH TYR A 879 -45.451 -10.827 20.112 1.00 89.15 O -ATOM 7028 CZ TYR A 879 -45.526 -11.648 21.186 1.00 89.15 C -ATOM 7029 N LEU A 880 -45.385 -17.303 26.031 1.00 88.64 N -ATOM 7030 CA LEU A 880 -45.093 -18.241 27.120 1.00 88.64 C -ATOM 7031 C LEU A 880 -43.833 -19.080 26.847 1.00 88.64 C -ATOM 7032 CB LEU A 880 -46.306 -19.162 27.347 1.00 88.64 C -ATOM 7033 O LEU A 880 -43.030 -19.262 27.763 1.00 88.64 O -ATOM 7034 CG LEU A 880 -47.433 -18.536 28.186 1.00 88.64 C -ATOM 7035 CD1 LEU A 880 -48.674 -19.430 28.108 1.00 88.64 C -ATOM 7036 CD2 LEU A 880 -47.036 -18.427 29.659 1.00 88.64 C -ATOM 7037 N SER A 881 -43.636 -19.554 25.612 1.00 87.50 N -ATOM 7038 CA SER A 881 -42.484 -20.389 25.230 1.00 87.50 C -ATOM 7039 C SER A 881 -41.173 -19.603 25.216 1.00 87.50 C -ATOM 7040 CB SER A 881 -42.697 -21.019 23.851 1.00 87.50 C -ATOM 7041 O SER A 881 -40.155 -20.088 25.714 1.00 87.50 O -ATOM 7042 OG SER A 881 -43.882 -21.784 23.862 1.00 87.50 O -ATOM 7043 N LEU A 882 -41.210 -18.371 24.702 1.00 85.77 N -ATOM 7044 CA LEU A 882 -40.079 -17.443 24.678 1.00 85.77 C -ATOM 7045 C LEU A 882 -39.526 -17.182 26.088 1.00 85.77 C -ATOM 7046 CB LEU A 882 -40.576 -16.148 24.005 1.00 85.77 C -ATOM 7047 O LEU A 882 -38.347 -17.395 26.363 1.00 85.77 O -ATOM 7048 CG LEU A 882 -39.571 -14.985 24.016 1.00 85.77 C -ATOM 7049 CD1 LEU A 882 -38.312 -15.322 23.226 1.00 85.77 C -ATOM 7050 CD2 LEU A 882 -40.231 -13.746 23.417 1.00 85.77 C -ATOM 7051 N LEU A 883 -40.391 -16.751 27.007 1.00 85.61 N -ATOM 7052 CA LEU A 883 -39.990 -16.301 28.345 1.00 85.61 C -ATOM 7053 C LEU A 883 -39.735 -17.453 29.331 1.00 85.61 C -ATOM 7054 CB LEU A 883 -41.065 -15.322 28.835 1.00 85.61 C -ATOM 7055 O LEU A 883 -39.127 -17.240 30.382 1.00 85.61 O -ATOM 7056 CG LEU A 883 -40.968 -13.962 28.115 1.00 85.61 C -ATOM 7057 CD1 LEU A 883 -42.329 -13.283 28.036 1.00 85.61 C -ATOM 7058 CD2 LEU A 883 -39.988 -13.031 28.834 1.00 85.61 C -ATOM 7059 N ASN A 884 -40.148 -18.678 28.988 1.00 85.71 N -ATOM 7060 CA ASN A 884 -39.945 -19.884 29.797 1.00 85.71 C -ATOM 7061 C ASN A 884 -39.007 -20.907 29.131 1.00 85.71 C -ATOM 7062 CB ASN A 884 -41.294 -20.441 30.286 1.00 85.71 C -ATOM 7063 O ASN A 884 -39.152 -22.108 29.352 1.00 85.71 O -ATOM 7064 CG ASN A 884 -42.006 -19.425 31.160 1.00 85.71 C -ATOM 7065 ND2 ASN A 884 -42.906 -18.646 30.612 1.00 85.71 N -ATOM 7066 OD1 ASN A 884 -41.706 -19.286 32.335 1.00 85.71 O -ATOM 7067 N GLN A 885 -38.000 -20.416 28.395 1.00 86.19 N -ATOM 7068 CA GLN A 885 -36.824 -21.182 27.943 1.00 86.19 C -ATOM 7069 C GLN A 885 -37.153 -22.325 26.961 1.00 86.19 C -ATOM 7070 CB GLN A 885 -35.980 -21.654 29.155 1.00 86.19 C -ATOM 7071 O GLN A 885 -36.531 -23.384 27.016 1.00 86.19 O -ATOM 7072 CG GLN A 885 -35.620 -20.551 30.166 1.00 86.19 C -ATOM 7073 CD GLN A 885 -35.013 -21.116 31.444 1.00 86.19 C -ATOM 7074 NE2 GLN A 885 -35.776 -21.252 32.507 1.00 86.19 N -ATOM 7075 OE1 GLN A 885 -33.848 -21.441 31.546 1.00 86.19 O -ATOM 7076 N GLN A 886 -38.146 -22.137 26.083 1.00 86.75 N -ATOM 7077 CA GLN A 886 -38.703 -23.209 25.239 1.00 86.75 C -ATOM 7078 C GLN A 886 -38.819 -22.897 23.740 1.00 86.75 C -ATOM 7079 CB GLN A 886 -40.067 -23.619 25.811 1.00 86.75 C -ATOM 7080 O GLN A 886 -39.040 -23.835 22.980 1.00 86.75 O -ATOM 7081 CG GLN A 886 -39.894 -24.558 27.008 1.00 86.75 C -ATOM 7082 CD GLN A 886 -41.188 -24.671 27.788 1.00 86.75 C -ATOM 7083 NE2 GLN A 886 -41.303 -23.984 28.901 1.00 86.75 N -ATOM 7084 OE1 GLN A 886 -42.118 -25.355 27.394 1.00 86.75 O -ATOM 7085 N LEU A 887 -38.647 -21.644 23.303 1.00 87.67 N -ATOM 7086 CA LEU A 887 -38.584 -21.288 21.877 1.00 87.67 C -ATOM 7087 C LEU A 887 -37.182 -21.615 21.311 1.00 87.67 C -ATOM 7088 CB LEU A 887 -38.925 -19.792 21.722 1.00 87.67 C -ATOM 7089 O LEU A 887 -36.230 -20.946 21.720 1.00 87.67 O -ATOM 7090 CG LEU A 887 -38.991 -19.327 20.251 1.00 87.67 C -ATOM 7091 CD1 LEU A 887 -40.238 -19.869 19.549 1.00 87.67 C -ATOM 7092 CD2 LEU A 887 -39.029 -17.800 20.204 1.00 87.67 C -ATOM 7093 N PRO A 888 -37.007 -22.625 20.435 1.00 90.17 N -ATOM 7094 CA PRO A 888 -35.687 -23.026 19.945 1.00 90.17 C -ATOM 7095 C PRO A 888 -35.089 -21.995 18.984 1.00 90.17 C -ATOM 7096 CB PRO A 888 -35.879 -24.386 19.256 1.00 90.17 C -ATOM 7097 O PRO A 888 -35.809 -21.400 18.189 1.00 90.17 O -ATOM 7098 CG PRO A 888 -37.254 -24.857 19.724 1.00 90.17 C -ATOM 7099 CD PRO A 888 -38.003 -23.541 19.902 1.00 90.17 C -ATOM 7100 N ILE A 889 -33.767 -21.810 19.021 1.00 92.32 N -ATOM 7101 CA ILE A 889 -33.066 -20.955 18.053 1.00 92.32 C -ATOM 7102 C ILE A 889 -32.926 -21.733 16.732 1.00 92.32 C -ATOM 7103 CB ILE A 889 -31.707 -20.473 18.624 1.00 92.32 C -ATOM 7104 O ILE A 889 -32.232 -22.746 16.675 1.00 92.32 O -ATOM 7105 CG1 ILE A 889 -31.872 -19.766 19.994 1.00 92.32 C -ATOM 7106 CG2 ILE A 889 -31.005 -19.516 17.640 1.00 92.32 C -ATOM 7107 CD1 ILE A 889 -30.541 -19.441 20.687 1.00 92.32 C -ATOM 7108 N GLU A 890 -33.593 -21.278 15.674 1.00 93.42 N -ATOM 7109 CA GLU A 890 -33.546 -21.870 14.323 1.00 93.42 C -ATOM 7110 C GLU A 890 -32.913 -20.906 13.312 1.00 93.42 C -ATOM 7111 CB GLU A 890 -34.961 -22.275 13.865 1.00 93.42 C -ATOM 7112 O GLU A 890 -33.032 -19.698 13.480 1.00 93.42 O -ATOM 7113 CG GLU A 890 -35.630 -23.352 14.737 1.00 93.42 C -ATOM 7114 CD GLU A 890 -34.825 -24.655 14.834 1.00 93.42 C -ATOM 7115 OE1 GLU A 890 -35.009 -25.419 15.808 1.00 93.42 O -ATOM 7116 OE2 GLU A 890 -33.984 -24.952 13.951 1.00 93.42 O -ATOM 7117 N SER A 891 -32.258 -21.416 12.265 1.00 94.14 N -ATOM 7118 CA SER A 891 -31.639 -20.588 11.218 1.00 94.14 C -ATOM 7119 C SER A 891 -32.669 -20.103 10.194 1.00 94.14 C -ATOM 7120 CB SER A 891 -30.552 -21.378 10.486 1.00 94.14 C -ATOM 7121 O SER A 891 -33.467 -20.893 9.694 1.00 94.14 O -ATOM 7122 OG SER A 891 -30.087 -20.655 9.364 1.00 94.14 O -ATOM 7123 N GLN A 892 -32.577 -18.827 9.806 1.00 92.87 N -ATOM 7124 CA GLN A 892 -33.365 -18.235 8.714 1.00 92.87 C -ATOM 7125 C GLN A 892 -32.582 -18.134 7.383 1.00 92.87 C -ATOM 7126 CB GLN A 892 -33.918 -16.862 9.153 1.00 92.87 C -ATOM 7127 O GLN A 892 -33.064 -17.537 6.414 1.00 92.87 O -ATOM 7128 CG GLN A 892 -34.652 -16.838 10.508 1.00 92.87 C -ATOM 7129 CD GLN A 892 -35.906 -17.701 10.589 1.00 92.87 C -ATOM 7130 NE2 GLN A 892 -36.519 -17.780 11.748 1.00 92.87 N -ATOM 7131 OE1 GLN A 892 -36.378 -18.281 9.626 1.00 92.87 O -ATOM 7132 N MET A 893 -31.353 -18.673 7.313 1.00 93.48 N -ATOM 7133 CA MET A 893 -30.369 -18.339 6.265 1.00 93.48 C -ATOM 7134 C MET A 893 -30.769 -18.756 4.846 1.00 93.48 C -ATOM 7135 CB MET A 893 -28.984 -18.876 6.669 1.00 93.48 C -ATOM 7136 O MET A 893 -30.319 -18.117 3.895 1.00 93.48 O -ATOM 7137 CG MET A 893 -27.873 -18.564 5.656 1.00 93.48 C -ATOM 7138 SD MET A 893 -26.220 -19.063 6.200 1.00 93.48 S -ATOM 7139 CE MET A 893 -25.238 -18.505 4.787 1.00 93.48 C -ATOM 7140 N VAL A 894 -31.657 -19.742 4.684 1.00 92.80 N -ATOM 7141 CA VAL A 894 -32.170 -20.177 3.370 1.00 92.80 C -ATOM 7142 C VAL A 894 -32.717 -18.990 2.563 1.00 92.80 C -ATOM 7143 CB VAL A 894 -33.254 -21.265 3.532 1.00 92.80 C -ATOM 7144 O VAL A 894 -32.355 -18.823 1.401 1.00 92.80 O -ATOM 7145 CG1 VAL A 894 -33.687 -21.820 2.172 1.00 92.80 C -ATOM 7146 CG2 VAL A 894 -32.755 -22.450 4.375 1.00 92.80 C -ATOM 7147 N SER A 895 -33.469 -18.094 3.216 1.00 89.66 N -ATOM 7148 CA SER A 895 -34.086 -16.898 2.609 1.00 89.66 C -ATOM 7149 C SER A 895 -33.095 -15.856 2.072 1.00 89.66 C -ATOM 7150 CB SER A 895 -34.983 -16.207 3.644 1.00 89.66 C -ATOM 7151 O SER A 895 -33.478 -14.969 1.311 1.00 89.66 O -ATOM 7152 OG SER A 895 -34.215 -15.659 4.705 1.00 89.66 O -ATOM 7153 N LYS A 896 -31.823 -15.925 2.487 1.00 92.95 N -ATOM 7154 CA LYS A 896 -30.751 -14.998 2.091 1.00 92.95 C -ATOM 7155 C LYS A 896 -29.577 -15.708 1.418 1.00 92.95 C -ATOM 7156 CB LYS A 896 -30.298 -14.158 3.304 1.00 92.95 C -ATOM 7157 O LYS A 896 -28.583 -15.056 1.105 1.00 92.95 O -ATOM 7158 CG LYS A 896 -31.402 -13.317 3.971 1.00 92.95 C -ATOM 7159 CD LYS A 896 -32.037 -12.290 3.021 1.00 92.95 C -ATOM 7160 CE LYS A 896 -33.173 -11.540 3.721 1.00 92.95 C -ATOM 7161 NZ LYS A 896 -33.874 -10.646 2.768 1.00 92.95 N -ATOM 7162 N LEU A 897 -29.667 -17.019 1.179 1.00 94.96 N -ATOM 7163 CA LEU A 897 -28.552 -17.823 0.677 1.00 94.96 C -ATOM 7164 C LEU A 897 -27.935 -17.270 -0.629 1.00 94.96 C -ATOM 7165 CB LEU A 897 -28.981 -19.302 0.588 1.00 94.96 C -ATOM 7166 O LEU A 897 -26.706 -17.212 -0.675 1.00 94.96 O -ATOM 7167 CG LEU A 897 -27.858 -20.260 0.144 1.00 94.96 C -ATOM 7168 CD1 LEU A 897 -26.691 -20.303 1.136 1.00 94.96 C -ATOM 7169 CD2 LEU A 897 -28.411 -21.677 0.004 1.00 94.96 C -ATOM 7170 N PRO A 898 -28.697 -16.783 -1.636 1.00 95.50 N -ATOM 7171 CA PRO A 898 -28.115 -16.147 -2.823 1.00 95.50 C -ATOM 7172 C PRO A 898 -27.329 -14.865 -2.498 1.00 95.50 C -ATOM 7173 CB PRO A 898 -29.286 -15.885 -3.784 1.00 95.50 C -ATOM 7174 O PRO A 898 -26.167 -14.740 -2.880 1.00 95.50 O -ATOM 7175 CG PRO A 898 -30.363 -16.866 -3.323 1.00 95.50 C -ATOM 7176 CD PRO A 898 -30.138 -16.922 -1.816 1.00 95.50 C -ATOM 7177 N ASP A 899 -27.911 -13.938 -1.730 1.00 95.06 N -ATOM 7178 CA ASP A 899 -27.280 -12.651 -1.386 1.00 95.06 C -ATOM 7179 C ASP A 899 -26.038 -12.821 -0.480 1.00 95.06 C -ATOM 7180 CB ASP A 899 -28.306 -11.730 -0.696 1.00 95.06 C -ATOM 7181 O ASP A 899 -25.119 -11.994 -0.508 1.00 95.06 O -ATOM 7182 CG ASP A 899 -29.481 -11.258 -1.568 1.00 95.06 C -ATOM 7183 OD1 ASP A 899 -29.401 -11.311 -2.816 1.00 95.06 O -ATOM 7184 OD2 ASP A 899 -30.486 -10.803 -0.977 1.00 95.06 O -ATOM 7185 N MET A 900 -25.993 -13.896 0.319 1.00 94.78 N -ATOM 7186 CA MET A 900 -24.836 -14.282 1.139 1.00 94.78 C -ATOM 7187 C MET A 900 -23.755 -14.998 0.312 1.00 94.78 C -ATOM 7188 CB MET A 900 -25.287 -15.162 2.321 1.00 94.78 C -ATOM 7189 O MET A 900 -22.572 -14.690 0.454 1.00 94.78 O -ATOM 7190 CG MET A 900 -26.233 -14.459 3.305 1.00 94.78 C -ATOM 7191 SD MET A 900 -25.560 -12.971 4.082 1.00 94.78 S -ATOM 7192 CE MET A 900 -27.009 -12.382 4.989 1.00 94.78 C -ATOM 7193 N LEU A 901 -24.143 -15.902 -0.595 1.00 95.49 N -ATOM 7194 CA LEU A 901 -23.223 -16.596 -1.503 1.00 95.49 C -ATOM 7195 C LEU A 901 -22.531 -15.606 -2.454 1.00 95.49 C -ATOM 7196 CB LEU A 901 -24.011 -17.689 -2.253 1.00 95.49 C -ATOM 7197 O LEU A 901 -21.313 -15.667 -2.619 1.00 95.49 O -ATOM 7198 CG LEU A 901 -23.205 -18.481 -3.297 1.00 95.49 C -ATOM 7199 CD1 LEU A 901 -22.012 -19.222 -2.689 1.00 95.49 C -ATOM 7200 CD2 LEU A 901 -24.105 -19.511 -3.981 1.00 95.49 C -ATOM 7201 N ASN A 902 -23.275 -14.640 -3.006 1.00 95.16 N -ATOM 7202 CA ASN A 902 -22.712 -13.550 -3.806 1.00 95.16 C -ATOM 7203 C ASN A 902 -21.635 -12.770 -3.034 1.00 95.16 C -ATOM 7204 CB ASN A 902 -23.844 -12.610 -4.248 1.00 95.16 C -ATOM 7205 O ASN A 902 -20.585 -12.462 -3.590 1.00 95.16 O -ATOM 7206 CG ASN A 902 -23.307 -11.435 -5.050 1.00 95.16 C -ATOM 7207 ND2 ASN A 902 -23.551 -10.221 -4.615 1.00 95.16 N -ATOM 7208 OD1 ASN A 902 -22.634 -11.591 -6.052 1.00 95.16 O -ATOM 7209 N ALA A 903 -21.850 -12.484 -1.746 1.00 92.72 N -ATOM 7210 CA ALA A 903 -20.866 -11.768 -0.940 1.00 92.72 C -ATOM 7211 C ALA A 903 -19.536 -12.521 -0.790 1.00 92.72 C -ATOM 7212 CB ALA A 903 -21.481 -11.417 0.414 1.00 92.72 C -ATOM 7213 O ALA A 903 -18.477 -11.912 -0.945 1.00 92.72 O -ATOM 7214 N GLU A 904 -19.564 -13.833 -0.550 1.00 91.47 N -ATOM 7215 CA GLU A 904 -18.334 -14.635 -0.467 1.00 91.47 C -ATOM 7216 C GLU A 904 -17.660 -14.859 -1.829 1.00 91.47 C -ATOM 7217 CB GLU A 904 -18.603 -15.980 0.214 1.00 91.47 C -ATOM 7218 O GLU A 904 -16.431 -14.989 -1.886 1.00 91.47 O -ATOM 7219 CG GLU A 904 -19.062 -15.853 1.669 1.00 91.47 C -ATOM 7220 CD GLU A 904 -18.128 -14.993 2.532 1.00 91.47 C -ATOM 7221 OE1 GLU A 904 -18.626 -14.048 3.185 1.00 91.47 O -ATOM 7222 OE2 GLU A 904 -16.897 -15.236 2.533 1.00 91.47 O -ATOM 7223 N ILE A 905 -18.434 -14.853 -2.921 1.00 91.01 N -ATOM 7224 CA ILE A 905 -17.912 -14.881 -4.295 1.00 91.01 C -ATOM 7225 C ILE A 905 -17.213 -13.554 -4.633 1.00 91.01 C -ATOM 7226 CB ILE A 905 -19.027 -15.291 -5.293 1.00 91.01 C -ATOM 7227 O ILE A 905 -16.062 -13.562 -5.068 1.00 91.01 O -ATOM 7228 CG1 ILE A 905 -19.408 -16.776 -5.093 1.00 91.01 C -ATOM 7229 CG2 ILE A 905 -18.589 -15.076 -6.753 1.00 91.01 C -ATOM 7230 CD1 ILE A 905 -20.693 -17.204 -5.814 1.00 91.01 C -ATOM 7231 N VAL A 906 -17.837 -12.410 -4.333 1.00 87.59 N -ATOM 7232 CA VAL A 906 -17.250 -11.062 -4.486 1.00 87.59 C -ATOM 7233 C VAL A 906 -15.982 -10.884 -3.646 1.00 87.59 C -ATOM 7234 CB VAL A 906 -18.305 -9.993 -4.135 1.00 87.59 C -ATOM 7235 O VAL A 906 -15.021 -10.268 -4.102 1.00 87.59 O -ATOM 7236 CG1 VAL A 906 -17.733 -8.577 -3.976 1.00 87.59 C -ATOM 7237 CG2 VAL A 906 -19.366 -9.930 -5.236 1.00 87.59 C -ATOM 7238 N LEU A 907 -15.929 -11.466 -2.444 1.00 82.58 N -ATOM 7239 CA LEU A 907 -14.723 -11.477 -1.610 1.00 82.58 C -ATOM 7240 C LEU A 907 -13.611 -12.407 -2.138 1.00 82.58 C -ATOM 7241 CB LEU A 907 -15.124 -11.840 -0.165 1.00 82.58 C -ATOM 7242 O LEU A 907 -12.495 -12.378 -1.608 1.00 82.58 O -ATOM 7243 CG LEU A 907 -15.814 -10.695 0.600 1.00 82.58 C -ATOM 7244 CD1 LEU A 907 -16.395 -11.225 1.913 1.00 82.58 C -ATOM 7245 CD2 LEU A 907 -14.821 -9.582 0.946 1.00 82.58 C -ATOM 7246 N GLY A 908 -13.877 -13.254 -3.136 1.00 79.17 N -ATOM 7247 CA GLY A 908 -12.941 -14.289 -3.584 1.00 79.17 C -ATOM 7248 C GLY A 908 -12.664 -15.352 -2.513 1.00 79.17 C -ATOM 7249 O GLY A 908 -11.610 -15.991 -2.520 1.00 79.17 O -ATOM 7250 N ASN A 909 -13.582 -15.522 -1.558 1.00 83.67 N -ATOM 7251 CA ASN A 909 -13.563 -16.627 -0.602 1.00 83.67 C -ATOM 7252 C ASN A 909 -14.161 -17.889 -1.228 1.00 83.67 C -ATOM 7253 CB ASN A 909 -14.311 -16.200 0.672 1.00 83.67 C -ATOM 7254 O ASN A 909 -13.698 -18.994 -0.954 1.00 83.67 O -ATOM 7255 CG ASN A 909 -13.539 -15.210 1.525 1.00 83.67 C -ATOM 7256 ND2 ASN A 909 -14.199 -14.620 2.488 1.00 83.67 N -ATOM 7257 OD1 ASN A 909 -12.344 -14.987 1.354 1.00 83.67 O -ATOM 7258 N VAL A 910 -15.171 -17.730 -2.077 1.00 88.49 N -ATOM 7259 CA VAL A 910 -15.809 -18.806 -2.834 1.00 88.49 C -ATOM 7260 C VAL A 910 -15.545 -18.573 -4.321 1.00 88.49 C -ATOM 7261 CB VAL A 910 -17.308 -18.838 -2.483 1.00 88.49 C -ATOM 7262 O VAL A 910 -15.925 -17.541 -4.857 1.00 88.49 O -ATOM 7263 CG1 VAL A 910 -18.102 -19.767 -3.392 1.00 88.49 C -ATOM 7264 CG2 VAL A 910 -17.525 -19.318 -1.040 1.00 88.49 C -ATOM 7265 N GLN A 911 -14.882 -19.510 -4.994 1.00 84.20 N -ATOM 7266 CA GLN A 911 -14.584 -19.437 -6.432 1.00 84.20 C -ATOM 7267 C GLN A 911 -15.205 -20.589 -7.214 1.00 84.20 C -ATOM 7268 CB GLN A 911 -13.070 -19.430 -6.651 1.00 84.20 C -ATOM 7269 O GLN A 911 -15.408 -20.479 -8.419 1.00 84.20 O -ATOM 7270 CG GLN A 911 -12.434 -18.204 -5.992 1.00 84.20 C -ATOM 7271 CD GLN A 911 -10.943 -18.104 -6.248 1.00 84.20 C -ATOM 7272 NE2 GLN A 911 -10.292 -17.208 -5.546 1.00 84.20 N -ATOM 7273 OE1 GLN A 911 -10.345 -18.804 -7.051 1.00 84.20 O -ATOM 7274 N ASN A 912 -15.544 -21.684 -6.538 1.00 87.94 N -ATOM 7275 CA ASN A 912 -16.232 -22.820 -7.131 1.00 87.94 C -ATOM 7276 C ASN A 912 -17.242 -23.449 -6.152 1.00 87.94 C -ATOM 7277 CB ASN A 912 -15.162 -23.809 -7.632 1.00 87.94 C -ATOM 7278 O ASN A 912 -17.260 -23.148 -4.956 1.00 87.94 O -ATOM 7279 CG ASN A 912 -14.448 -24.475 -6.477 1.00 87.94 C -ATOM 7280 ND2 ASN A 912 -13.251 -24.069 -6.141 1.00 87.94 N -ATOM 7281 OD1 ASN A 912 -15.021 -25.331 -5.829 1.00 87.94 O -ATOM 7282 N ALA A 913 -18.087 -24.347 -6.657 1.00 90.83 N -ATOM 7283 CA ALA A 913 -19.137 -24.995 -5.873 1.00 90.83 C -ATOM 7284 C ALA A 913 -18.619 -25.806 -4.662 1.00 90.83 C -ATOM 7285 CB ALA A 913 -19.973 -25.859 -6.825 1.00 90.83 C -ATOM 7286 O ALA A 913 -19.325 -25.895 -3.660 1.00 90.83 O -ATOM 7287 N LYS A 914 -17.392 -26.350 -4.698 1.00 88.52 N -ATOM 7288 CA LYS A 914 -16.768 -27.042 -3.553 1.00 88.52 C -ATOM 7289 C LYS A 914 -16.412 -26.050 -2.441 1.00 88.52 C -ATOM 7290 CB LYS A 914 -15.538 -27.838 -4.032 1.00 88.52 C -ATOM 7291 O LYS A 914 -16.699 -26.323 -1.277 1.00 88.52 O -ATOM 7292 CG LYS A 914 -15.009 -28.836 -2.992 1.00 88.52 C -ATOM 7293 CD LYS A 914 -13.723 -29.508 -3.503 1.00 88.52 C -ATOM 7294 CE LYS A 914 -13.179 -30.483 -2.451 1.00 88.52 C -ATOM 7295 NZ LYS A 914 -11.882 -31.080 -2.863 1.00 88.52 N -ATOM 7296 N ASP A 915 -15.885 -24.874 -2.787 1.00 88.36 N -ATOM 7297 CA ASP A 915 -15.624 -23.791 -1.824 1.00 88.36 C -ATOM 7298 C ASP A 915 -16.916 -23.303 -1.157 1.00 88.36 C -ATOM 7299 CB ASP A 915 -15.012 -22.550 -2.487 1.00 88.36 C -ATOM 7300 O ASP A 915 -16.916 -22.959 0.023 1.00 88.36 O -ATOM 7301 CG ASP A 915 -13.809 -22.765 -3.389 1.00 88.36 C -ATOM 7302 OD1 ASP A 915 -13.144 -23.818 -3.308 1.00 88.36 O -ATOM 7303 OD2 ASP A 915 -13.603 -21.843 -4.207 1.00 88.36 O -ATOM 7304 N ALA A 916 -18.016 -23.264 -1.914 1.00 92.52 N -ATOM 7305 CA ALA A 916 -19.331 -22.869 -1.419 1.00 92.52 C -ATOM 7306 C ALA A 916 -19.931 -23.920 -0.471 1.00 92.52 C -ATOM 7307 CB ALA A 916 -20.243 -22.625 -2.619 1.00 92.52 C -ATOM 7308 O ALA A 916 -20.463 -23.559 0.575 1.00 92.52 O -ATOM 7309 N VAL A 917 -19.802 -25.214 -0.790 1.00 92.92 N -ATOM 7310 CA VAL A 917 -20.196 -26.322 0.103 1.00 92.92 C -ATOM 7311 C VAL A 917 -19.353 -26.326 1.382 1.00 92.92 C -ATOM 7312 CB VAL A 917 -20.105 -27.671 -0.644 1.00 92.92 C -ATOM 7313 O VAL A 917 -19.895 -26.531 2.471 1.00 92.92 O -ATOM 7314 CG1 VAL A 917 -20.222 -28.893 0.276 1.00 92.92 C -ATOM 7315 CG2 VAL A 917 -21.238 -27.769 -1.670 1.00 92.92 C -ATOM 7316 N ASN A 918 -18.051 -26.040 1.275 1.00 91.14 N -ATOM 7317 CA ASN A 918 -17.162 -25.838 2.418 1.00 91.14 C -ATOM 7318 C ASN A 918 -17.613 -24.633 3.265 1.00 91.14 C -ATOM 7319 CB ASN A 918 -15.713 -25.734 1.904 1.00 91.14 C -ATOM 7320 O ASN A 918 -17.860 -24.811 4.452 1.00 91.14 O -ATOM 7321 CG ASN A 918 -14.713 -25.346 2.981 1.00 91.14 C -ATOM 7322 ND2 ASN A 918 -14.346 -26.243 3.865 1.00 91.14 N -ATOM 7323 OD1 ASN A 918 -14.263 -24.211 3.037 1.00 91.14 O -ATOM 7324 N TRP A 919 -17.821 -23.452 2.668 1.00 93.66 N -ATOM 7325 CA TRP A 919 -18.333 -22.253 3.355 1.00 93.66 C -ATOM 7326 C TRP A 919 -19.674 -22.488 4.068 1.00 93.66 C -ATOM 7327 CB TRP A 919 -18.468 -21.097 2.358 1.00 93.66 C -ATOM 7328 O TRP A 919 -19.827 -22.122 5.234 1.00 93.66 O -ATOM 7329 CG TRP A 919 -19.295 -19.948 2.853 1.00 93.66 C -ATOM 7330 CD1 TRP A 919 -18.981 -19.126 3.882 1.00 93.66 C -ATOM 7331 CD2 TRP A 919 -20.632 -19.548 2.416 1.00 93.66 C -ATOM 7332 CE2 TRP A 919 -21.056 -18.442 3.213 1.00 93.66 C -ATOM 7333 CE3 TRP A 919 -21.536 -20.019 1.436 1.00 93.66 C -ATOM 7334 NE1 TRP A 919 -20.017 -18.236 4.097 1.00 93.66 N -ATOM 7335 CH2 TRP A 919 -23.155 -18.284 2.018 1.00 93.66 C -ATOM 7336 CZ2 TRP A 919 -22.289 -17.803 3.016 1.00 93.66 C -ATOM 7337 CZ3 TRP A 919 -22.783 -19.395 1.240 1.00 93.66 C -ATOM 7338 N LEU A 920 -20.627 -23.149 3.407 1.00 94.47 N -ATOM 7339 CA LEU A 920 -21.929 -23.467 3.993 1.00 94.47 C -ATOM 7340 C LEU A 920 -21.800 -24.431 5.191 1.00 94.47 C -ATOM 7341 CB LEU A 920 -22.839 -23.984 2.862 1.00 94.47 C -ATOM 7342 O LEU A 920 -22.635 -24.403 6.089 1.00 94.47 O -ATOM 7343 CG LEU A 920 -24.326 -24.160 3.222 1.00 94.47 C -ATOM 7344 CD1 LEU A 920 -24.962 -22.881 3.771 1.00 94.47 C -ATOM 7345 CD2 LEU A 920 -25.107 -24.553 1.964 1.00 94.47 C -ATOM 7346 N GLY A 921 -20.713 -25.210 5.264 1.00 93.92 N -ATOM 7347 CA GLY A 921 -20.345 -26.044 6.414 1.00 93.92 C -ATOM 7348 C GLY A 921 -19.930 -25.283 7.687 1.00 93.92 C -ATOM 7349 O GLY A 921 -19.803 -25.905 8.740 1.00 93.92 O -ATOM 7350 N TYR A 922 -19.748 -23.957 7.631 1.00 93.98 N -ATOM 7351 CA TYR A 922 -19.512 -23.105 8.811 1.00 93.98 C -ATOM 7352 C TYR A 922 -20.775 -22.345 9.269 1.00 93.98 C -ATOM 7353 CB TYR A 922 -18.357 -22.120 8.557 1.00 93.98 C -ATOM 7354 O TYR A 922 -20.732 -21.645 10.280 1.00 93.98 O -ATOM 7355 CG TYR A 922 -17.038 -22.714 8.096 1.00 93.98 C -ATOM 7356 CD1 TYR A 922 -15.986 -22.948 8.999 1.00 93.98 C -ATOM 7357 CD2 TYR A 922 -16.843 -22.981 6.733 1.00 93.98 C -ATOM 7358 CE1 TYR A 922 -14.758 -23.461 8.529 1.00 93.98 C -ATOM 7359 CE2 TYR A 922 -15.625 -23.498 6.262 1.00 93.98 C -ATOM 7360 OH TYR A 922 -13.409 -24.276 6.694 1.00 93.98 O -ATOM 7361 CZ TYR A 922 -14.575 -23.755 7.161 1.00 93.98 C -ATOM 7362 N ALA A 923 -21.893 -22.452 8.541 1.00 95.13 N -ATOM 7363 CA ALA A 923 -23.150 -21.790 8.892 1.00 95.13 C -ATOM 7364 C ALA A 923 -23.866 -22.482 10.068 1.00 95.13 C -ATOM 7365 CB ALA A 923 -24.039 -21.724 7.645 1.00 95.13 C -ATOM 7366 O ALA A 923 -23.727 -23.690 10.285 1.00 95.13 O -ATOM 7367 N TYR A 924 -24.705 -21.738 10.795 1.00 96.38 N -ATOM 7368 CA TYR A 924 -25.571 -22.317 11.828 1.00 96.38 C -ATOM 7369 C TYR A 924 -26.644 -23.213 11.188 1.00 96.38 C -ATOM 7370 CB TYR A 924 -26.177 -21.186 12.671 1.00 96.38 C -ATOM 7371 O TYR A 924 -26.932 -24.296 11.702 1.00 96.38 O -ATOM 7372 CG TYR A 924 -27.036 -21.629 13.832 1.00 96.38 C -ATOM 7373 CD1 TYR A 924 -28.389 -21.240 13.913 1.00 96.38 C -ATOM 7374 CD2 TYR A 924 -26.463 -22.395 14.859 1.00 96.38 C -ATOM 7375 CE1 TYR A 924 -29.163 -21.614 15.029 1.00 96.38 C -ATOM 7376 CE2 TYR A 924 -27.228 -22.752 15.977 1.00 96.38 C -ATOM 7377 OH TYR A 924 -29.282 -22.681 17.186 1.00 96.38 O -ATOM 7378 CZ TYR A 924 -28.574 -22.354 16.075 1.00 96.38 C -ATOM 7379 N LEU A 925 -27.130 -22.821 10.003 1.00 95.90 N -ATOM 7380 CA LEU A 925 -27.991 -23.603 9.115 1.00 95.90 C -ATOM 7381 C LEU A 925 -27.521 -25.057 8.949 1.00 95.90 C -ATOM 7382 CB LEU A 925 -28.040 -22.875 7.755 1.00 95.90 C -ATOM 7383 O LEU A 925 -28.316 -25.974 9.126 1.00 95.90 O -ATOM 7384 CG LEU A 925 -28.922 -23.548 6.688 1.00 95.90 C -ATOM 7385 CD1 LEU A 925 -30.362 -23.780 7.148 1.00 95.90 C -ATOM 7386 CD2 LEU A 925 -28.968 -22.708 5.410 1.00 95.90 C -ATOM 7387 N TYR A 926 -26.234 -25.291 8.678 1.00 95.58 N -ATOM 7388 CA TYR A 926 -25.687 -26.641 8.486 1.00 95.58 C -ATOM 7389 C TYR A 926 -25.781 -27.502 9.756 1.00 95.58 C -ATOM 7390 CB TYR A 926 -24.243 -26.505 7.992 1.00 95.58 C -ATOM 7391 O TYR A 926 -26.206 -28.657 9.702 1.00 95.58 O -ATOM 7392 CG TYR A 926 -23.422 -27.778 8.012 1.00 95.58 C -ATOM 7393 CD1 TYR A 926 -22.285 -27.867 8.839 1.00 95.58 C -ATOM 7394 CD2 TYR A 926 -23.776 -28.860 7.185 1.00 95.58 C -ATOM 7395 CE1 TYR A 926 -21.470 -29.014 8.805 1.00 95.58 C -ATOM 7396 CE2 TYR A 926 -22.975 -30.016 7.166 1.00 95.58 C -ATOM 7397 OH TYR A 926 -21.028 -31.198 7.907 1.00 95.58 O -ATOM 7398 CZ TYR A 926 -21.810 -30.089 7.956 1.00 95.58 C -ATOM 7399 N ILE A 927 -25.471 -26.927 10.921 1.00 95.23 N -ATOM 7400 CA ILE A 927 -25.573 -27.620 12.214 1.00 95.23 C -ATOM 7401 C ILE A 927 -27.040 -27.936 12.543 1.00 95.23 C -ATOM 7402 CB ILE A 927 -24.876 -26.783 13.311 1.00 95.23 C -ATOM 7403 O ILE A 927 -27.338 -29.036 13.017 1.00 95.23 O -ATOM 7404 CG1 ILE A 927 -23.357 -26.708 13.023 1.00 95.23 C -ATOM 7405 CG2 ILE A 927 -25.109 -27.374 14.718 1.00 95.23 C -ATOM 7406 CD1 ILE A 927 -22.674 -25.530 13.719 1.00 95.23 C -ATOM 7407 N ARG A 928 -27.967 -27.017 12.243 1.00 94.70 N -ATOM 7408 CA ARG A 928 -29.413 -27.233 12.406 1.00 94.70 C -ATOM 7409 C ARG A 928 -29.969 -28.271 11.421 1.00 94.70 C -ATOM 7410 CB ARG A 928 -30.162 -25.892 12.302 1.00 94.70 C -ATOM 7411 O ARG A 928 -30.745 -29.126 11.841 1.00 94.70 O -ATOM 7412 CG ARG A 928 -29.899 -24.885 13.441 1.00 94.70 C -ATOM 7413 CD ARG A 928 -30.207 -25.424 14.847 1.00 94.70 C -ATOM 7414 NE ARG A 928 -31.589 -25.925 14.965 1.00 94.70 N -ATOM 7415 NH1 ARG A 928 -31.203 -28.017 15.861 1.00 94.70 N -ATOM 7416 NH2 ARG A 928 -33.238 -27.437 15.270 1.00 94.70 N -ATOM 7417 CZ ARG A 928 -31.989 -27.114 15.363 1.00 94.70 C -ATOM 7418 N MET A 929 -29.517 -28.285 10.166 1.00 94.12 N -ATOM 7419 CA MET A 929 -29.855 -29.320 9.176 1.00 94.12 C -ATOM 7420 C MET A 929 -29.383 -30.715 9.617 1.00 94.12 C -ATOM 7421 CB MET A 929 -29.240 -28.979 7.809 1.00 94.12 C -ATOM 7422 O MET A 929 -30.140 -31.673 9.492 1.00 94.12 O -ATOM 7423 CG MET A 929 -29.939 -27.836 7.064 1.00 94.12 C -ATOM 7424 SD MET A 929 -28.951 -27.099 5.725 1.00 94.12 S -ATOM 7425 CE MET A 929 -28.721 -28.471 4.569 1.00 94.12 C -ATOM 7426 N LEU A 930 -28.178 -30.844 10.187 1.00 93.14 N -ATOM 7427 CA LEU A 930 -27.685 -32.119 10.731 1.00 93.14 C -ATOM 7428 C LEU A 930 -28.459 -32.569 11.983 1.00 93.14 C -ATOM 7429 CB LEU A 930 -26.185 -31.998 11.060 1.00 93.14 C -ATOM 7430 O LEU A 930 -28.798 -33.744 12.116 1.00 93.14 O -ATOM 7431 CG LEU A 930 -25.231 -31.986 9.852 1.00 93.14 C -ATOM 7432 CD1 LEU A 930 -23.817 -31.719 10.367 1.00 93.14 C -ATOM 7433 CD2 LEU A 930 -25.212 -33.322 9.105 1.00 93.14 C -ATOM 7434 N ARG A 931 -28.741 -31.651 12.920 1.00 92.16 N -ATOM 7435 CA ARG A 931 -29.388 -31.972 14.211 1.00 92.16 C -ATOM 7436 C ARG A 931 -30.917 -32.020 14.150 1.00 92.16 C -ATOM 7437 CB ARG A 931 -28.890 -31.005 15.304 1.00 92.16 C -ATOM 7438 O ARG A 931 -31.553 -32.501 15.087 1.00 92.16 O -ATOM 7439 CG ARG A 931 -27.405 -31.238 15.622 1.00 92.16 C -ATOM 7440 CD ARG A 931 -26.902 -30.325 16.745 1.00 92.16 C -ATOM 7441 NE ARG A 931 -25.464 -30.552 16.992 1.00 92.16 N -ATOM 7442 NH1 ARG A 931 -25.176 -29.175 18.822 1.00 92.16 N -ATOM 7443 NH2 ARG A 931 -23.427 -30.172 17.907 1.00 92.16 N -ATOM 7444 CZ ARG A 931 -24.712 -29.973 17.911 1.00 92.16 C -ATOM 7445 N SER A 932 -31.544 -31.509 13.094 1.00 91.09 N -ATOM 7446 CA SER A 932 -33.005 -31.456 12.925 1.00 91.09 C -ATOM 7447 C SER A 932 -33.421 -31.487 11.437 1.00 91.09 C -ATOM 7448 CB SER A 932 -33.559 -30.222 13.652 1.00 91.09 C -ATOM 7449 O SER A 932 -34.158 -30.610 10.988 1.00 91.09 O -ATOM 7450 OG SER A 932 -33.332 -30.339 15.053 1.00 91.09 O -ATOM 7451 N PRO A 933 -32.998 -32.505 10.658 1.00 91.09 N -ATOM 7452 CA PRO A 933 -33.149 -32.558 9.192 1.00 91.09 C -ATOM 7453 C PRO A 933 -34.594 -32.387 8.710 1.00 91.09 C -ATOM 7454 CB PRO A 933 -32.605 -33.941 8.791 1.00 91.09 C -ATOM 7455 O PRO A 933 -34.863 -31.661 7.752 1.00 91.09 O -ATOM 7456 CG PRO A 933 -32.774 -34.770 10.064 1.00 91.09 C -ATOM 7457 CD PRO A 933 -32.412 -33.749 11.133 1.00 91.09 C -ATOM 7458 N THR A 934 -35.540 -32.993 9.428 1.00 90.44 N -ATOM 7459 CA THR A 934 -36.975 -32.979 9.115 1.00 90.44 C -ATOM 7460 C THR A 934 -37.621 -31.600 9.224 1.00 90.44 C -ATOM 7461 CB THR A 934 -37.723 -33.951 10.039 1.00 90.44 C -ATOM 7462 O THR A 934 -38.714 -31.411 8.696 1.00 90.44 O -ATOM 7463 CG2 THR A 934 -37.424 -35.406 9.686 1.00 90.44 C -ATOM 7464 OG1 THR A 934 -37.326 -33.780 11.385 1.00 90.44 O -ATOM 7465 N LEU A 935 -36.963 -30.638 9.881 1.00 90.36 N -ATOM 7466 CA LEU A 935 -37.405 -29.246 9.968 1.00 90.36 C -ATOM 7467 C LEU A 935 -36.904 -28.404 8.774 1.00 90.36 C -ATOM 7468 CB LEU A 935 -36.990 -28.718 11.359 1.00 90.36 C -ATOM 7469 O LEU A 935 -37.553 -27.429 8.419 1.00 90.36 O -ATOM 7470 CG LEU A 935 -37.620 -27.363 11.740 1.00 90.36 C -ATOM 7471 CD1 LEU A 935 -37.964 -27.327 13.233 1.00 90.36 C -ATOM 7472 CD2 LEU A 935 -36.661 -26.208 11.476 1.00 90.36 C -ATOM 7473 N TYR A 936 -35.820 -28.824 8.106 1.00 90.77 N -ATOM 7474 CA TYR A 936 -35.182 -28.137 6.965 1.00 90.77 C -ATOM 7475 C TYR A 936 -35.409 -28.862 5.616 1.00 90.77 C -ATOM 7476 CB TYR A 936 -33.695 -27.889 7.282 1.00 90.77 C -ATOM 7477 O TYR A 936 -34.612 -28.757 4.675 1.00 90.77 O -ATOM 7478 CG TYR A 936 -33.469 -26.910 8.422 1.00 90.77 C -ATOM 7479 CD1 TYR A 936 -33.285 -25.539 8.152 1.00 90.77 C -ATOM 7480 CD2 TYR A 936 -33.490 -27.361 9.755 1.00 90.77 C -ATOM 7481 CE1 TYR A 936 -33.129 -24.622 9.212 1.00 90.77 C -ATOM 7482 CE2 TYR A 936 -33.377 -26.443 10.815 1.00 90.77 C -ATOM 7483 OH TYR A 936 -33.100 -24.188 11.578 1.00 90.77 O -ATOM 7484 CZ TYR A 936 -33.198 -25.069 10.547 1.00 90.77 C -ATOM 7485 N GLY A 937 -36.499 -29.631 5.521 1.00 88.75 N -ATOM 7486 CA GLY A 937 -36.916 -30.309 4.288 1.00 88.75 C -ATOM 7487 C GLY A 937 -36.011 -31.466 3.848 1.00 88.75 C -ATOM 7488 O GLY A 937 -35.877 -31.696 2.650 1.00 88.75 O -ATOM 7489 N ILE A 938 -35.369 -32.166 4.791 1.00 90.40 N -ATOM 7490 CA ILE A 938 -34.510 -33.337 4.541 1.00 90.40 C -ATOM 7491 C ILE A 938 -35.138 -34.552 5.237 1.00 90.40 C -ATOM 7492 CB ILE A 938 -33.076 -33.075 5.064 1.00 90.40 C -ATOM 7493 O ILE A 938 -35.447 -34.487 6.431 1.00 90.40 O -ATOM 7494 CG1 ILE A 938 -32.448 -31.780 4.500 1.00 90.40 C -ATOM 7495 CG2 ILE A 938 -32.157 -34.272 4.753 1.00 90.40 C -ATOM 7496 CD1 ILE A 938 -31.266 -31.284 5.341 1.00 90.40 C -ATOM 7497 N SER A 939 -35.340 -35.672 4.535 1.00 88.83 N -ATOM 7498 CA SER A 939 -35.869 -36.882 5.175 1.00 88.83 C -ATOM 7499 C SER A 939 -34.787 -37.652 5.943 1.00 88.83 C -ATOM 7500 CB SER A 939 -36.616 -37.781 4.182 1.00 88.83 C -ATOM 7501 O SER A 939 -33.583 -37.504 5.726 1.00 88.83 O -ATOM 7502 OG SER A 939 -35.725 -38.611 3.483 1.00 88.83 O -ATOM 7503 N HIS A 940 -35.222 -38.532 6.848 1.00 85.89 N -ATOM 7504 CA HIS A 940 -34.316 -39.426 7.574 1.00 85.89 C -ATOM 7505 C HIS A 940 -33.686 -40.522 6.702 1.00 85.89 C -ATOM 7506 CB HIS A 940 -35.059 -40.061 8.757 1.00 85.89 C -ATOM 7507 O HIS A 940 -32.810 -41.227 7.200 1.00 85.89 O -ATOM 7508 CG HIS A 940 -35.313 -39.114 9.898 1.00 85.89 C -ATOM 7509 CD2 HIS A 940 -36.500 -38.927 10.552 1.00 85.89 C -ATOM 7510 ND1 HIS A 940 -34.369 -38.347 10.543 1.00 85.89 N -ATOM 7511 CE1 HIS A 940 -34.974 -37.712 11.559 1.00 85.89 C -ATOM 7512 NE2 HIS A 940 -36.276 -38.036 11.607 1.00 85.89 N -ATOM 7513 N ASP A 941 -34.123 -40.696 5.453 1.00 85.76 N -ATOM 7514 CA ASP A 941 -33.491 -41.619 4.508 1.00 85.76 C -ATOM 7515 C ASP A 941 -32.506 -40.878 3.590 1.00 85.76 C -ATOM 7516 CB ASP A 941 -34.570 -42.440 3.782 1.00 85.76 C -ATOM 7517 O ASP A 941 -31.412 -41.392 3.362 1.00 85.76 O -ATOM 7518 CG ASP A 941 -35.312 -43.383 4.746 1.00 85.76 C -ATOM 7519 OD1 ASP A 941 -34.646 -43.994 5.621 1.00 85.76 O -ATOM 7520 OD2 ASP A 941 -36.551 -43.501 4.653 1.00 85.76 O -ATOM 7521 N ASP A 942 -32.792 -39.624 3.215 1.00 84.36 N -ATOM 7522 CA ASP A 942 -31.825 -38.750 2.527 1.00 84.36 C -ATOM 7523 C ASP A 942 -30.568 -38.547 3.389 1.00 84.36 C -ATOM 7524 CB ASP A 942 -32.430 -37.376 2.187 1.00 84.36 C -ATOM 7525 O ASP A 942 -29.457 -38.767 2.921 1.00 84.36 O -ATOM 7526 CG ASP A 942 -33.769 -37.448 1.458 1.00 84.36 C -ATOM 7527 OD1 ASP A 942 -33.903 -38.238 0.505 1.00 84.36 O -ATOM 7528 OD2 ASP A 942 -34.711 -36.784 1.953 1.00 84.36 O -ATOM 7529 N LEU A 943 -30.731 -38.246 4.688 1.00 86.79 N -ATOM 7530 CA LEU A 943 -29.608 -38.099 5.630 1.00 86.79 C -ATOM 7531 C LEU A 943 -28.818 -39.411 5.857 1.00 86.79 C -ATOM 7532 CB LEU A 943 -30.144 -37.503 6.953 1.00 86.79 C -ATOM 7533 O LEU A 943 -27.692 -39.367 6.341 1.00 86.79 O -ATOM 7534 CG LEU A 943 -29.079 -37.262 8.050 1.00 86.79 C -ATOM 7535 CD1 LEU A 943 -28.016 -36.238 7.653 1.00 86.79 C -ATOM 7536 CD2 LEU A 943 -29.736 -36.740 9.325 1.00 86.79 C -ATOM 7537 N LYS A 944 -29.363 -40.590 5.520 1.00 87.35 N -ATOM 7538 CA LYS A 944 -28.583 -41.847 5.543 1.00 87.35 C -ATOM 7539 C LYS A 944 -27.752 -42.034 4.277 1.00 87.35 C -ATOM 7540 CB LYS A 944 -29.487 -43.068 5.714 1.00 87.35 C -ATOM 7541 O LYS A 944 -26.707 -42.672 4.353 1.00 87.35 O -ATOM 7542 CG LYS A 944 -30.116 -43.173 7.105 1.00 87.35 C -ATOM 7543 CD LYS A 944 -31.223 -44.231 7.044 1.00 87.35 C -ATOM 7544 CE LYS A 944 -32.156 -44.124 8.246 1.00 87.35 C -ATOM 7545 NZ LYS A 944 -33.484 -44.673 7.893 1.00 87.35 N -ATOM 7546 N GLY A 945 -28.227 -41.527 3.138 1.00 87.56 N -ATOM 7547 CA GLY A 945 -27.462 -41.493 1.890 1.00 87.56 C -ATOM 7548 C GLY A 945 -26.391 -40.400 1.895 1.00 87.56 C -ATOM 7549 O GLY A 945 -25.291 -40.624 1.405 1.00 87.56 O -ATOM 7550 N ASP A 946 -26.697 -39.255 2.505 1.00 88.85 N -ATOM 7551 CA ASP A 946 -25.843 -38.069 2.580 1.00 88.85 C -ATOM 7552 C ASP A 946 -25.609 -37.635 4.049 1.00 88.85 C -ATOM 7553 CB ASP A 946 -26.482 -36.979 1.702 1.00 88.85 C -ATOM 7554 O ASP A 946 -26.138 -36.614 4.499 1.00 88.85 O -ATOM 7555 CG ASP A 946 -25.603 -35.739 1.557 1.00 88.85 C -ATOM 7556 OD1 ASP A 946 -24.400 -35.801 1.898 1.00 88.85 O -ATOM 7557 OD2 ASP A 946 -26.126 -34.693 1.106 1.00 88.85 O -ATOM 7558 N PRO A 947 -24.843 -38.410 4.846 1.00 89.42 N -ATOM 7559 CA PRO A 947 -24.678 -38.181 6.289 1.00 89.42 C -ATOM 7560 C PRO A 947 -23.873 -36.923 6.643 1.00 89.42 C -ATOM 7561 CB PRO A 947 -23.998 -39.449 6.814 1.00 89.42 C -ATOM 7562 O PRO A 947 -23.932 -36.459 7.781 1.00 89.42 O -ATOM 7563 CG PRO A 947 -23.196 -39.942 5.610 1.00 89.42 C -ATOM 7564 CD PRO A 947 -24.119 -39.606 4.441 1.00 89.42 C -ATOM 7565 N LEU A 948 -23.125 -36.373 5.682 1.00 90.05 N -ATOM 7566 CA LEU A 948 -22.409 -35.100 5.801 1.00 90.05 C -ATOM 7567 C LEU A 948 -23.184 -33.939 5.160 1.00 90.05 C -ATOM 7568 CB LEU A 948 -21.004 -35.254 5.191 1.00 90.05 C -ATOM 7569 O LEU A 948 -22.722 -32.799 5.200 1.00 90.05 O -ATOM 7570 CG LEU A 948 -20.099 -36.296 5.874 1.00 90.05 C -ATOM 7571 CD1 LEU A 948 -18.740 -36.340 5.178 1.00 90.05 C -ATOM 7572 CD2 LEU A 948 -19.860 -35.990 7.357 1.00 90.05 C -ATOM 7573 N LEU A 949 -24.356 -34.197 4.572 1.00 92.02 N -ATOM 7574 CA LEU A 949 -25.131 -33.229 3.796 1.00 92.02 C -ATOM 7575 C LEU A 949 -24.290 -32.530 2.709 1.00 92.02 C -ATOM 7576 CB LEU A 949 -25.913 -32.291 4.736 1.00 92.02 C -ATOM 7577 O LEU A 949 -24.445 -31.331 2.487 1.00 92.02 O -ATOM 7578 CG LEU A 949 -26.924 -33.031 5.634 1.00 92.02 C -ATOM 7579 CD1 LEU A 949 -27.579 -32.025 6.577 1.00 92.02 C -ATOM 7580 CD2 LEU A 949 -28.051 -33.693 4.834 1.00 92.02 C -ATOM 7581 N ASP A 950 -23.355 -33.241 2.075 1.00 89.61 N -ATOM 7582 CA ASP A 950 -22.508 -32.724 0.996 1.00 89.61 C -ATOM 7583 C ASP A 950 -23.313 -32.534 -0.294 1.00 89.61 C -ATOM 7584 CB ASP A 950 -21.299 -33.649 0.751 1.00 89.61 C -ATOM 7585 O ASP A 950 -23.251 -31.458 -0.892 1.00 89.61 O -ATOM 7586 CG ASP A 950 -20.155 -33.408 1.741 1.00 89.61 C -ATOM 7587 OD1 ASP A 950 -19.765 -32.227 1.922 1.00 89.61 O -ATOM 7588 OD2 ASP A 950 -19.667 -34.384 2.341 1.00 89.61 O -ATOM 7589 N GLN A 951 -24.134 -33.515 -0.685 1.00 89.90 N -ATOM 7590 CA GLN A 951 -25.018 -33.398 -1.849 1.00 89.90 C -ATOM 7591 C GLN A 951 -26.124 -32.366 -1.582 1.00 89.90 C -ATOM 7592 CB GLN A 951 -25.575 -34.782 -2.230 1.00 89.90 C -ATOM 7593 O GLN A 951 -26.347 -31.474 -2.399 1.00 89.90 O -ATOM 7594 CG GLN A 951 -26.481 -34.757 -3.472 1.00 89.90 C -ATOM 7595 CD GLN A 951 -25.784 -34.260 -4.735 1.00 89.90 C -ATOM 7596 NE2 GLN A 951 -26.436 -33.442 -5.525 1.00 89.90 N -ATOM 7597 OE1 GLN A 951 -24.648 -34.588 -5.040 1.00 89.90 O -ATOM 7598 N ARG A 952 -26.750 -32.386 -0.398 1.00 91.77 N -ATOM 7599 CA ARG A 952 -27.772 -31.394 -0.019 1.00 91.77 C -ATOM 7600 C ARG A 952 -27.209 -29.969 0.041 1.00 91.77 C -ATOM 7601 CB ARG A 952 -28.432 -31.823 1.299 1.00 91.77 C -ATOM 7602 O ARG A 952 -27.896 -29.039 -0.385 1.00 91.77 O -ATOM 7603 CG ARG A 952 -29.530 -30.871 1.810 1.00 91.77 C -ATOM 7604 CD ARG A 952 -30.699 -30.673 0.832 1.00 91.77 C -ATOM 7605 NE ARG A 952 -31.813 -29.931 1.463 1.00 91.77 N -ATOM 7606 NH1 ARG A 952 -33.348 -30.168 -0.227 1.00 91.77 N -ATOM 7607 NH2 ARG A 952 -33.957 -29.175 1.676 1.00 91.77 N -ATOM 7608 CZ ARG A 952 -33.028 -29.758 0.969 1.00 91.77 C -ATOM 7609 N ARG A 953 -25.976 -29.769 0.530 1.00 93.47 N -ATOM 7610 CA ARG A 953 -25.284 -28.468 0.439 1.00 93.47 C -ATOM 7611 C ARG A 953 -24.973 -28.109 -1.014 1.00 93.47 C -ATOM 7612 CB ARG A 953 -24.001 -28.449 1.290 1.00 93.47 C -ATOM 7613 O ARG A 953 -25.153 -26.950 -1.379 1.00 93.47 O -ATOM 7614 CG ARG A 953 -24.267 -28.227 2.791 1.00 93.47 C -ATOM 7615 CD ARG A 953 -22.963 -28.210 3.605 1.00 93.47 C -ATOM 7616 NE ARG A 953 -22.402 -29.563 3.778 1.00 93.47 N -ATOM 7617 NH1 ARG A 953 -20.139 -29.082 3.714 1.00 93.47 N -ATOM 7618 NH2 ARG A 953 -20.801 -31.130 4.123 1.00 93.47 N -ATOM 7619 CZ ARG A 953 -21.131 -29.908 3.870 1.00 93.47 C -ATOM 7620 N LEU A 954 -24.553 -29.068 -1.842 1.00 92.55 N -ATOM 7621 CA LEU A 954 -24.252 -28.848 -3.259 1.00 92.55 C -ATOM 7622 C LEU A 954 -25.492 -28.410 -4.052 1.00 92.55 C -ATOM 7623 CB LEU A 954 -23.605 -30.119 -3.843 1.00 92.55 C -ATOM 7624 O LEU A 954 -25.372 -27.506 -4.873 1.00 92.55 O -ATOM 7625 CG LEU A 954 -23.074 -29.979 -5.280 1.00 92.55 C -ATOM 7626 CD1 LEU A 954 -21.890 -29.009 -5.372 1.00 92.55 C -ATOM 7627 CD2 LEU A 954 -22.601 -31.340 -5.793 1.00 92.55 C -ATOM 7628 N ASP A 955 -26.669 -28.974 -3.776 1.00 93.21 N -ATOM 7629 CA ASP A 955 -27.935 -28.618 -4.437 1.00 93.21 C -ATOM 7630 C ASP A 955 -28.483 -27.253 -3.974 1.00 93.21 C -ATOM 7631 CB ASP A 955 -28.961 -29.739 -4.208 1.00 93.21 C -ATOM 7632 O ASP A 955 -28.935 -26.449 -4.796 1.00 93.21 O -ATOM 7633 CG ASP A 955 -28.569 -31.051 -4.902 1.00 93.21 C -ATOM 7634 OD1 ASP A 955 -27.972 -31.003 -6.003 1.00 93.21 O -ATOM 7635 OD2 ASP A 955 -28.870 -32.129 -4.350 1.00 93.21 O -ATOM 7636 N LEU A 956 -28.364 -26.927 -2.679 1.00 94.40 N -ATOM 7637 CA LEU A 956 -28.667 -25.587 -2.150 1.00 94.40 C -ATOM 7638 C LEU A 956 -27.762 -24.515 -2.785 1.00 94.40 C -ATOM 7639 CB LEU A 956 -28.507 -25.593 -0.616 1.00 94.40 C -ATOM 7640 O LEU A 956 -28.247 -23.491 -3.268 1.00 94.40 O -ATOM 7641 CG LEU A 956 -29.658 -26.268 0.152 1.00 94.40 C -ATOM 7642 CD1 LEU A 956 -29.244 -26.471 1.611 1.00 94.40 C -ATOM 7643 CD2 LEU A 956 -30.931 -25.418 0.146 1.00 94.40 C -ATOM 7644 N VAL A 957 -26.453 -24.780 -2.846 1.00 94.67 N -ATOM 7645 CA VAL A 957 -25.464 -23.934 -3.533 1.00 94.67 C -ATOM 7646 C VAL A 957 -25.754 -23.839 -5.030 1.00 94.67 C -ATOM 7647 CB VAL A 957 -24.044 -24.482 -3.280 1.00 94.67 C -ATOM 7648 O VAL A 957 -25.657 -22.752 -5.592 1.00 94.67 O -ATOM 7649 CG1 VAL A 957 -22.978 -23.969 -4.257 1.00 94.67 C -ATOM 7650 CG2 VAL A 957 -23.591 -24.127 -1.856 1.00 94.67 C -ATOM 7651 N HIS A 958 -26.115 -24.944 -5.689 1.00 94.20 N -ATOM 7652 CA HIS A 958 -26.409 -24.963 -7.122 1.00 94.20 C -ATOM 7653 C HIS A 958 -27.626 -24.098 -7.456 1.00 94.20 C -ATOM 7654 CB HIS A 958 -26.625 -26.411 -7.596 1.00 94.20 C -ATOM 7655 O HIS A 958 -27.586 -23.319 -8.405 1.00 94.20 O -ATOM 7656 CG HIS A 958 -26.751 -26.522 -9.091 1.00 94.20 C -ATOM 7657 CD2 HIS A 958 -27.714 -27.183 -9.808 1.00 94.20 C -ATOM 7658 ND1 HIS A 958 -25.909 -25.928 -9.995 1.00 94.20 N -ATOM 7659 CE1 HIS A 958 -26.363 -26.184 -11.224 1.00 94.20 C -ATOM 7660 NE2 HIS A 958 -27.436 -26.988 -11.175 1.00 94.20 N -ATOM 7661 N THR A 959 -28.671 -24.191 -6.635 1.00 94.65 N -ATOM 7662 CA THR A 959 -29.893 -23.389 -6.756 1.00 94.65 C -ATOM 7663 C THR A 959 -29.591 -21.900 -6.574 1.00 94.65 C -ATOM 7664 CB THR A 959 -30.931 -23.875 -5.735 1.00 94.65 C -ATOM 7665 O THR A 959 -29.901 -21.097 -7.452 1.00 94.65 O -ATOM 7666 CG2 THR A 959 -32.266 -23.160 -5.893 1.00 94.65 C -ATOM 7667 OG1 THR A 959 -31.160 -25.258 -5.916 1.00 94.65 O -ATOM 7668 N ALA A 960 -28.894 -21.531 -5.493 1.00 95.12 N -ATOM 7669 CA ALA A 960 -28.489 -20.148 -5.246 1.00 95.12 C -ATOM 7670 C ALA A 960 -27.573 -19.595 -6.358 1.00 95.12 C -ATOM 7671 CB ALA A 960 -27.821 -20.092 -3.868 1.00 95.12 C -ATOM 7672 O ALA A 960 -27.736 -18.454 -6.782 1.00 95.12 O -ATOM 7673 N ALA A 961 -26.653 -20.409 -6.884 1.00 94.70 N -ATOM 7674 CA ALA A 961 -25.796 -20.031 -8.003 1.00 94.70 C -ATOM 7675 C ALA A 961 -26.579 -19.770 -9.298 1.00 94.70 C -ATOM 7676 CB ALA A 961 -24.754 -21.127 -8.218 1.00 94.70 C -ATOM 7677 O ALA A 961 -26.276 -18.805 -9.991 1.00 94.70 O -ATOM 7678 N LEU A 962 -27.597 -20.579 -9.613 1.00 94.43 N -ATOM 7679 CA LEU A 962 -28.451 -20.363 -10.787 1.00 94.43 C -ATOM 7680 C LEU A 962 -29.304 -19.091 -10.669 1.00 94.43 C -ATOM 7681 CB LEU A 962 -29.343 -21.595 -11.014 1.00 94.43 C -ATOM 7682 O LEU A 962 -29.530 -18.428 -11.678 1.00 94.43 O -ATOM 7683 CG LEU A 962 -28.604 -22.835 -11.547 1.00 94.43 C -ATOM 7684 CD1 LEU A 962 -29.561 -24.026 -11.520 1.00 94.43 C -ATOM 7685 CD2 LEU A 962 -28.104 -22.665 -12.983 1.00 94.43 C -ATOM 7686 N MET A 963 -29.733 -18.708 -9.461 1.00 94.58 N -ATOM 7687 CA MET A 963 -30.393 -17.412 -9.237 1.00 94.58 C -ATOM 7688 C MET A 963 -29.435 -16.243 -9.513 1.00 94.58 C -ATOM 7689 CB MET A 963 -30.950 -17.319 -7.809 1.00 94.58 C -ATOM 7690 O MET A 963 -29.797 -15.309 -10.224 1.00 94.58 O -ATOM 7691 CG MET A 963 -32.074 -18.328 -7.549 1.00 94.58 C -ATOM 7692 SD MET A 963 -32.678 -18.344 -5.840 1.00 94.58 S -ATOM 7693 CE MET A 963 -33.594 -16.776 -5.788 1.00 94.58 C -ATOM 7694 N LEU A 964 -28.196 -16.318 -9.012 1.00 95.45 N -ATOM 7695 CA LEU A 964 -27.171 -15.290 -9.239 1.00 95.45 C -ATOM 7696 C LEU A 964 -26.706 -15.199 -10.701 1.00 95.45 C -ATOM 7697 CB LEU A 964 -25.964 -15.562 -8.325 1.00 95.45 C -ATOM 7698 O LEU A 964 -26.359 -14.107 -11.150 1.00 95.45 O -ATOM 7699 CG LEU A 964 -26.241 -15.432 -6.818 1.00 95.45 C -ATOM 7700 CD1 LEU A 964 -24.979 -15.834 -6.052 1.00 95.45 C -ATOM 7701 CD2 LEU A 964 -26.645 -14.010 -6.430 1.00 95.45 C -ATOM 7702 N ASP A 965 -26.708 -16.321 -11.424 1.00 94.92 N -ATOM 7703 CA ASP A 965 -26.390 -16.407 -12.855 1.00 94.92 C -ATOM 7704 C ASP A 965 -27.513 -15.783 -13.701 1.00 94.92 C -ATOM 7705 CB ASP A 965 -26.099 -17.882 -13.188 1.00 94.92 C -ATOM 7706 O ASP A 965 -27.273 -14.836 -14.448 1.00 94.92 O -ATOM 7707 CG ASP A 965 -25.366 -18.121 -14.512 1.00 94.92 C -ATOM 7708 OD1 ASP A 965 -24.218 -17.634 -14.644 1.00 94.92 O -ATOM 7709 OD2 ASP A 965 -25.886 -18.920 -15.319 1.00 94.92 O -ATOM 7710 N LYS A 966 -28.770 -16.197 -13.469 1.00 94.07 N -ATOM 7711 CA LYS A 966 -29.974 -15.621 -14.098 1.00 94.07 C -ATOM 7712 C LYS A 966 -30.091 -14.106 -13.881 1.00 94.07 C -ATOM 7713 CB LYS A 966 -31.208 -16.349 -13.537 1.00 94.07 C -ATOM 7714 O LYS A 966 -30.453 -13.378 -14.802 1.00 94.07 O -ATOM 7715 CG LYS A 966 -32.524 -15.845 -14.149 1.00 94.07 C -ATOM 7716 CD LYS A 966 -33.740 -16.441 -13.436 1.00 94.07 C -ATOM 7717 CE LYS A 966 -35.002 -15.780 -14.001 1.00 94.07 C -ATOM 7718 NZ LYS A 966 -36.198 -16.099 -13.187 1.00 94.07 N -ATOM 7719 N ASN A 967 -29.788 -13.633 -12.672 1.00 93.92 N -ATOM 7720 CA ASN A 967 -29.853 -12.215 -12.311 1.00 93.92 C -ATOM 7721 C ASN A 967 -28.545 -11.446 -12.626 1.00 93.92 C -ATOM 7722 CB ASN A 967 -30.372 -12.088 -10.855 1.00 93.92 C -ATOM 7723 O ASN A 967 -28.411 -10.292 -12.235 1.00 93.92 O -ATOM 7724 CG ASN A 967 -31.868 -12.381 -10.703 1.00 93.92 C -ATOM 7725 ND2 ASN A 967 -32.371 -12.394 -9.489 1.00 93.92 N -ATOM 7726 OD1 ASN A 967 -32.601 -12.569 -11.664 1.00 93.92 O -ATOM 7727 N ASN A 968 -27.594 -12.042 -13.363 1.00 92.51 N -ATOM 7728 CA ASN A 968 -26.346 -11.423 -13.847 1.00 92.51 C -ATOM 7729 C ASN A 968 -25.339 -10.947 -12.769 1.00 92.51 C -ATOM 7730 CB ASN A 968 -26.663 -10.336 -14.900 1.00 92.51 C -ATOM 7731 O ASN A 968 -24.411 -10.191 -13.076 1.00 92.51 O -ATOM 7732 CG ASN A 968 -27.313 -10.903 -16.142 1.00 92.51 C -ATOM 7733 ND2 ASN A 968 -28.623 -10.878 -16.233 1.00 92.51 N -ATOM 7734 OD1 ASN A 968 -26.631 -11.366 -17.042 1.00 92.51 O -ATOM 7735 N LEU A 969 -25.456 -11.397 -11.514 1.00 92.25 N -ATOM 7736 CA LEU A 969 -24.507 -11.071 -10.432 1.00 92.25 C -ATOM 7737 C LEU A 969 -23.223 -11.922 -10.488 1.00 92.25 C -ATOM 7738 CB LEU A 969 -25.188 -11.245 -9.062 1.00 92.25 C -ATOM 7739 O LEU A 969 -22.146 -11.480 -10.084 1.00 92.25 O -ATOM 7740 CG LEU A 969 -26.017 -10.036 -8.587 1.00 92.25 C -ATOM 7741 CD1 LEU A 969 -27.309 -9.839 -9.366 1.00 92.25 C -ATOM 7742 CD2 LEU A 969 -26.371 -10.230 -7.116 1.00 92.25 C -ATOM 7743 N VAL A 970 -23.328 -13.149 -10.992 1.00 92.18 N -ATOM 7744 CA VAL A 970 -22.223 -14.104 -11.158 1.00 92.18 C -ATOM 7745 C VAL A 970 -22.333 -14.707 -12.558 1.00 92.18 C -ATOM 7746 CB VAL A 970 -22.284 -15.179 -10.047 1.00 92.18 C -ATOM 7747 O VAL A 970 -23.427 -14.776 -13.097 1.00 92.18 O -ATOM 7748 CG1 VAL A 970 -21.224 -16.280 -10.195 1.00 92.18 C -ATOM 7749 CG2 VAL A 970 -22.074 -14.555 -8.657 1.00 92.18 C -ATOM 7750 N LYS A 971 -21.224 -15.146 -13.163 1.00 90.41 N -ATOM 7751 CA LYS A 971 -21.248 -16.051 -14.325 1.00 90.41 C -ATOM 7752 C LYS A 971 -20.773 -17.434 -13.890 1.00 90.41 C -ATOM 7753 CB LYS A 971 -20.498 -15.456 -15.532 1.00 90.41 C -ATOM 7754 O LYS A 971 -19.622 -17.585 -13.470 1.00 90.41 O -ATOM 7755 CG LYS A 971 -21.163 -14.132 -15.953 1.00 90.41 C -ATOM 7756 CD LYS A 971 -20.853 -13.660 -17.383 1.00 90.41 C -ATOM 7757 CE LYS A 971 -21.718 -12.411 -17.638 1.00 90.41 C -ATOM 7758 NZ LYS A 971 -21.902 -12.078 -19.076 1.00 90.41 N -ATOM 7759 N TYR A 972 -21.661 -18.420 -13.936 1.00 90.75 N -ATOM 7760 CA TYR A 972 -21.495 -19.740 -13.336 1.00 90.75 C -ATOM 7761 C TYR A 972 -21.418 -20.841 -14.398 1.00 90.75 C -ATOM 7762 CB TYR A 972 -22.649 -19.979 -12.355 1.00 90.75 C -ATOM 7763 O TYR A 972 -22.411 -21.255 -14.992 1.00 90.75 O -ATOM 7764 CG TYR A 972 -22.741 -21.386 -11.790 1.00 90.75 C -ATOM 7765 CD1 TYR A 972 -23.985 -22.040 -11.785 1.00 90.75 C -ATOM 7766 CD2 TYR A 972 -21.608 -22.031 -11.254 1.00 90.75 C -ATOM 7767 CE1 TYR A 972 -24.108 -23.321 -11.222 1.00 90.75 C -ATOM 7768 CE2 TYR A 972 -21.727 -23.307 -10.675 1.00 90.75 C -ATOM 7769 OH TYR A 972 -23.092 -25.172 -10.060 1.00 90.75 O -ATOM 7770 CZ TYR A 972 -22.981 -23.953 -10.654 1.00 90.75 C -ATOM 7771 N ASP A 973 -20.223 -21.395 -14.604 1.00 86.30 N -ATOM 7772 CA ASP A 973 -20.089 -22.567 -15.467 1.00 86.30 C -ATOM 7773 C ASP A 973 -20.499 -23.835 -14.707 1.00 86.30 C -ATOM 7774 CB ASP A 973 -18.676 -22.657 -16.053 1.00 86.30 C -ATOM 7775 O ASP A 973 -19.722 -24.389 -13.925 1.00 86.30 O -ATOM 7776 CG ASP A 973 -18.448 -23.978 -16.799 1.00 86.30 C -ATOM 7777 OD1 ASP A 973 -19.422 -24.624 -17.248 1.00 86.30 O -ATOM 7778 OD2 ASP A 973 -17.275 -24.404 -16.854 1.00 86.30 O -ATOM 7779 N LYS A 974 -21.706 -24.347 -14.987 1.00 87.17 N -ATOM 7780 CA LYS A 974 -22.219 -25.601 -14.408 1.00 87.17 C -ATOM 7781 C LYS A 974 -21.257 -26.789 -14.599 1.00 87.17 C -ATOM 7782 CB LYS A 974 -23.640 -25.880 -14.958 1.00 87.17 C -ATOM 7783 O LYS A 974 -21.246 -27.659 -13.724 1.00 87.17 O -ATOM 7784 CG LYS A 974 -24.319 -27.119 -14.331 1.00 87.17 C -ATOM 7785 CD LYS A 974 -25.832 -27.217 -14.627 1.00 87.17 C -ATOM 7786 CE LYS A 974 -26.440 -28.474 -13.968 1.00 87.17 C -ATOM 7787 NZ LYS A 974 -27.890 -28.340 -13.653 1.00 87.17 N -ATOM 7788 N LYS A 975 -20.444 -26.826 -15.672 1.00 82.13 N -ATOM 7789 CA LYS A 975 -19.498 -27.923 -15.964 1.00 82.13 C -ATOM 7790 C LYS A 975 -18.289 -27.900 -15.034 1.00 82.13 C -ATOM 7791 CB LYS A 975 -19.024 -27.900 -17.428 1.00 82.13 C -ATOM 7792 O LYS A 975 -18.084 -28.863 -14.304 1.00 82.13 O -ATOM 7793 CG LYS A 975 -20.151 -28.089 -18.450 1.00 82.13 C -ATOM 7794 CD LYS A 975 -19.569 -28.041 -19.869 1.00 82.13 C -ATOM 7795 CE LYS A 975 -20.674 -28.258 -20.907 1.00 82.13 C -ATOM 7796 NZ LYS A 975 -20.141 -28.166 -22.289 1.00 82.13 N -ATOM 7797 N THR A 976 -17.502 -26.819 -15.029 1.00 81.12 N -ATOM 7798 CA THR A 976 -16.345 -26.713 -14.118 1.00 81.12 C -ATOM 7799 C THR A 976 -16.745 -26.434 -12.669 1.00 81.12 C -ATOM 7800 CB THR A 976 -15.312 -25.672 -14.572 1.00 81.12 C -ATOM 7801 O THR A 976 -15.950 -26.652 -11.761 1.00 81.12 O -ATOM 7802 CG2 THR A 976 -14.656 -26.026 -15.905 1.00 81.12 C -ATOM 7803 OG1 THR A 976 -15.859 -24.379 -14.686 1.00 81.12 O -ATOM 7804 N GLY A 977 -17.975 -25.969 -12.433 1.00 83.61 N -ATOM 7805 CA GLY A 977 -18.462 -25.556 -11.120 1.00 83.61 C -ATOM 7806 C GLY A 977 -17.919 -24.201 -10.657 1.00 83.61 C -ATOM 7807 O GLY A 977 -18.146 -23.851 -9.501 1.00 83.61 O -ATOM 7808 N ASN A 978 -17.211 -23.464 -11.519 1.00 84.89 N -ATOM 7809 CA ASN A 978 -16.567 -22.192 -11.194 1.00 84.89 C -ATOM 7810 C ASN A 978 -17.530 -21.000 -11.292 1.00 84.89 C -ATOM 7811 CB ASN A 978 -15.363 -21.969 -12.122 1.00 84.89 C -ATOM 7812 O ASN A 978 -18.348 -20.914 -12.210 1.00 84.89 O -ATOM 7813 CG ASN A 978 -14.211 -22.918 -11.859 1.00 84.89 C -ATOM 7814 ND2 ASN A 978 -13.590 -23.430 -12.892 1.00 84.89 N -ATOM 7815 OD1 ASN A 978 -13.832 -23.202 -10.740 1.00 84.89 O -ATOM 7816 N PHE A 979 -17.342 -20.043 -10.388 1.00 88.77 N -ATOM 7817 CA PHE A 979 -18.006 -18.748 -10.343 1.00 88.77 C -ATOM 7818 C PHE A 979 -17.056 -17.649 -10.832 1.00 88.77 C -ATOM 7819 CB PHE A 979 -18.440 -18.457 -8.897 1.00 88.77 C -ATOM 7820 O PHE A 979 -15.896 -17.590 -10.429 1.00 88.77 O -ATOM 7821 CG PHE A 979 -19.254 -19.548 -8.228 1.00 88.77 C -ATOM 7822 CD1 PHE A 979 -20.460 -19.993 -8.798 1.00 88.77 C -ATOM 7823 CD2 PHE A 979 -18.805 -20.122 -7.026 1.00 88.77 C -ATOM 7824 CE1 PHE A 979 -21.194 -21.016 -8.175 1.00 88.77 C -ATOM 7825 CE2 PHE A 979 -19.562 -21.118 -6.385 1.00 88.77 C -ATOM 7826 CZ PHE A 979 -20.757 -21.573 -6.963 1.00 88.77 C -ATOM 7827 N GLN A 980 -17.555 -16.739 -11.664 1.00 82.43 N -ATOM 7828 CA GLN A 980 -16.872 -15.498 -12.022 1.00 82.43 C -ATOM 7829 C GLN A 980 -17.717 -14.306 -11.557 1.00 82.43 C -ATOM 7830 CB GLN A 980 -16.579 -15.505 -13.534 1.00 82.43 C -ATOM 7831 O GLN A 980 -18.871 -14.177 -11.956 1.00 82.43 O -ATOM 7832 CG GLN A 980 -15.897 -14.210 -13.999 1.00 82.43 C -ATOM 7833 CD GLN A 980 -15.478 -14.208 -15.470 1.00 82.43 C -ATOM 7834 NE2 GLN A 980 -15.294 -13.039 -16.042 1.00 82.43 N -ATOM 7835 OE1 GLN A 980 -15.277 -15.226 -16.127 1.00 82.43 O -ATOM 7836 N VAL A 981 -17.141 -13.436 -10.724 1.00 86.89 N -ATOM 7837 CA VAL A 981 -17.770 -12.187 -10.249 1.00 86.89 C -ATOM 7838 C VAL A 981 -18.145 -11.286 -11.434 1.00 86.89 C -ATOM 7839 CB VAL A 981 -16.800 -11.431 -9.309 1.00 86.89 C -ATOM 7840 O VAL A 981 -17.357 -11.155 -12.375 1.00 86.89 O -ATOM 7841 CG1 VAL A 981 -17.356 -10.093 -8.807 1.00 86.89 C -ATOM 7842 CG2 VAL A 981 -16.445 -12.245 -8.061 1.00 86.89 C -ATOM 7843 N THR A 982 -19.306 -10.626 -11.370 1.00 88.09 N -ATOM 7844 CA THR A 982 -19.629 -9.464 -12.217 1.00 88.09 C -ATOM 7845 C THR A 982 -19.597 -8.168 -11.406 1.00 88.09 C -ATOM 7846 CB THR A 982 -20.981 -9.597 -12.944 1.00 88.09 C -ATOM 7847 O THR A 982 -19.658 -8.177 -10.174 1.00 88.09 O -ATOM 7848 CG2 THR A 982 -21.199 -10.973 -13.574 1.00 88.09 C -ATOM 7849 OG1 THR A 982 -22.051 -9.305 -12.082 1.00 88.09 O -ATOM 7850 N GLU A 983 -19.533 -7.029 -12.096 1.00 85.21 N -ATOM 7851 CA GLU A 983 -19.618 -5.712 -11.456 1.00 85.21 C -ATOM 7852 C GLU A 983 -20.976 -5.508 -10.750 1.00 85.21 C -ATOM 7853 CB GLU A 983 -19.315 -4.652 -12.531 1.00 85.21 C -ATOM 7854 O GLU A 983 -21.020 -5.010 -9.628 1.00 85.21 O -ATOM 7855 CG GLU A 983 -19.206 -3.218 -12.002 1.00 85.21 C -ATOM 7856 CD GLU A 983 -18.296 -3.120 -10.775 1.00 85.21 C -ATOM 7857 OE1 GLU A 983 -18.770 -2.652 -9.724 1.00 85.21 O -ATOM 7858 OE2 GLU A 983 -17.128 -3.569 -10.792 1.00 85.21 O -ATOM 7859 N LEU A 984 -22.075 -6.021 -11.319 1.00 91.93 N -ATOM 7860 CA LEU A 984 -23.389 -6.035 -10.661 1.00 91.93 C -ATOM 7861 C LEU A 984 -23.371 -6.848 -9.354 1.00 91.93 C -ATOM 7862 CB LEU A 984 -24.454 -6.587 -11.628 1.00 91.93 C -ATOM 7863 O LEU A 984 -23.896 -6.388 -8.339 1.00 91.93 O -ATOM 7864 CG LEU A 984 -24.706 -5.743 -12.891 1.00 91.93 C -ATOM 7865 CD1 LEU A 984 -25.779 -6.423 -13.737 1.00 91.93 C -ATOM 7866 CD2 LEU A 984 -25.172 -4.320 -12.574 1.00 91.93 C -ATOM 7867 N GLY A 985 -22.709 -8.012 -9.342 1.00 91.45 N -ATOM 7868 CA GLY A 985 -22.487 -8.804 -8.127 1.00 91.45 C -ATOM 7869 C GLY A 985 -21.701 -8.041 -7.062 1.00 91.45 C -ATOM 7870 O GLY A 985 -22.110 -8.015 -5.893 1.00 91.45 O -ATOM 7871 N ARG A 986 -20.620 -7.355 -7.470 1.00 88.69 N -ATOM 7872 CA ARG A 986 -19.804 -6.492 -6.598 1.00 88.69 C -ATOM 7873 C ARG A 986 -20.654 -5.392 -5.964 1.00 88.69 C -ATOM 7874 CB ARG A 986 -18.604 -5.915 -7.380 1.00 88.69 C -ATOM 7875 O ARG A 986 -20.649 -5.260 -4.740 1.00 88.69 O -ATOM 7876 CG ARG A 986 -17.580 -5.234 -6.450 1.00 88.69 C -ATOM 7877 CD ARG A 986 -16.422 -4.552 -7.202 1.00 88.69 C -ATOM 7878 NE ARG A 986 -16.853 -3.299 -7.850 1.00 88.69 N -ATOM 7879 NH1 ARG A 986 -15.891 -1.679 -6.531 1.00 88.69 N -ATOM 7880 NH2 ARG A 986 -17.465 -1.130 -7.986 1.00 88.69 N -ATOM 7881 CZ ARG A 986 -16.735 -2.049 -7.445 1.00 88.69 C -ATOM 7882 N ILE A 987 -21.427 -4.661 -6.766 1.00 90.36 N -ATOM 7883 CA ILE A 987 -22.301 -3.570 -6.312 1.00 90.36 C -ATOM 7884 C ILE A 987 -23.388 -4.091 -5.358 1.00 90.36 C -ATOM 7885 CB ILE A 987 -22.867 -2.807 -7.533 1.00 90.36 C -ATOM 7886 O ILE A 987 -23.553 -3.527 -4.275 1.00 90.36 O -ATOM 7887 CG1 ILE A 987 -21.719 -2.053 -8.243 1.00 90.36 C -ATOM 7888 CG2 ILE A 987 -23.966 -1.813 -7.119 1.00 90.36 C -ATOM 7889 CD1 ILE A 987 -22.088 -1.495 -9.622 1.00 90.36 C -ATOM 7890 N ALA A 988 -24.064 -5.199 -5.688 1.00 93.37 N -ATOM 7891 CA ALA A 988 -25.069 -5.830 -4.822 1.00 93.37 C -ATOM 7892 C ALA A 988 -24.504 -6.157 -3.425 1.00 93.37 C -ATOM 7893 CB ALA A 988 -25.572 -7.109 -5.509 1.00 93.37 C -ATOM 7894 O ALA A 988 -25.081 -5.792 -2.397 1.00 93.37 O -ATOM 7895 N SER A 989 -23.321 -6.786 -3.391 1.00 91.67 N -ATOM 7896 CA SER A 989 -22.607 -7.134 -2.158 1.00 91.67 C -ATOM 7897 C SER A 989 -22.179 -5.892 -1.367 1.00 91.67 C -ATOM 7898 CB SER A 989 -21.385 -7.988 -2.509 1.00 91.67 C -ATOM 7899 O SER A 989 -22.442 -5.797 -0.167 1.00 91.67 O -ATOM 7900 OG SER A 989 -20.659 -8.318 -1.340 1.00 91.67 O -ATOM 7901 N HIS A 990 -21.563 -4.914 -2.038 1.00 87.48 N -ATOM 7902 CA HIS A 990 -21.062 -3.682 -1.429 1.00 87.48 C -ATOM 7903 C HIS A 990 -22.176 -2.812 -0.830 1.00 87.48 C -ATOM 7904 CB HIS A 990 -20.300 -2.875 -2.495 1.00 87.48 C -ATOM 7905 O HIS A 990 -21.962 -2.180 0.207 1.00 87.48 O -ATOM 7906 CG HIS A 990 -18.900 -3.347 -2.807 1.00 87.48 C -ATOM 7907 CD2 HIS A 990 -18.293 -4.515 -2.421 1.00 87.48 C -ATOM 7908 ND1 HIS A 990 -17.971 -2.628 -3.525 1.00 87.48 N -ATOM 7909 CE1 HIS A 990 -16.827 -3.330 -3.545 1.00 87.48 C -ATOM 7910 NE2 HIS A 990 -16.971 -4.483 -2.877 1.00 87.48 N -ATOM 7911 N TYR A 991 -23.342 -2.744 -1.473 1.00 89.07 N -ATOM 7912 CA TYR A 991 -24.433 -1.854 -1.069 1.00 89.07 C -ATOM 7913 C TYR A 991 -25.554 -2.532 -0.283 1.00 89.07 C -ATOM 7914 CB TYR A 991 -24.919 -1.043 -2.277 1.00 89.07 C -ATOM 7915 O TYR A 991 -26.447 -1.828 0.178 1.00 89.07 O -ATOM 7916 CG TYR A 991 -23.930 0.055 -2.605 1.00 89.07 C -ATOM 7917 CD1 TYR A 991 -23.970 1.245 -1.856 1.00 89.07 C -ATOM 7918 CD2 TYR A 991 -22.908 -0.150 -3.551 1.00 89.07 C -ATOM 7919 CE1 TYR A 991 -22.978 2.224 -2.031 1.00 89.07 C -ATOM 7920 CE2 TYR A 991 -21.907 0.825 -3.724 1.00 89.07 C -ATOM 7921 OH TYR A 991 -20.943 2.919 -3.033 1.00 89.07 O -ATOM 7922 CZ TYR A 991 -21.947 2.014 -2.966 1.00 89.07 C -ATOM 7923 N TYR A 992 -25.480 -3.844 -0.039 1.00 91.53 N -ATOM 7924 CA TYR A 992 -26.499 -4.591 0.713 1.00 91.53 C -ATOM 7925 C TYR A 992 -27.885 -4.504 0.059 1.00 91.53 C -ATOM 7926 CB TYR A 992 -26.467 -4.195 2.198 1.00 91.53 C -ATOM 7927 O TYR A 992 -28.880 -4.084 0.662 1.00 91.53 O -ATOM 7928 CG TYR A 992 -26.417 -5.385 3.124 1.00 91.53 C -ATOM 7929 CD1 TYR A 992 -27.580 -5.852 3.766 1.00 91.53 C -ATOM 7930 CD2 TYR A 992 -25.184 -6.026 3.336 1.00 91.53 C -ATOM 7931 CE1 TYR A 992 -27.501 -6.951 4.644 1.00 91.53 C -ATOM 7932 CE2 TYR A 992 -25.099 -7.093 4.242 1.00 91.53 C -ATOM 7933 OH TYR A 992 -26.179 -8.636 5.719 1.00 91.53 O -ATOM 7934 CZ TYR A 992 -26.258 -7.571 4.885 1.00 91.53 C -ATOM 7935 N ILE A 993 -27.903 -4.853 -1.225 1.00 92.49 N -ATOM 7936 CA ILE A 993 -29.085 -4.845 -2.084 1.00 92.49 C -ATOM 7937 C ILE A 993 -29.337 -6.275 -2.537 1.00 92.49 C -ATOM 7938 CB ILE A 993 -28.884 -3.879 -3.266 1.00 92.49 C -ATOM 7939 O ILE A 993 -28.390 -6.995 -2.861 1.00 92.49 O -ATOM 7940 CG1 ILE A 993 -28.672 -2.455 -2.715 1.00 92.49 C -ATOM 7941 CG2 ILE A 993 -30.082 -3.905 -4.229 1.00 92.49 C -ATOM 7942 CD1 ILE A 993 -28.342 -1.454 -3.810 1.00 92.49 C -ATOM 7943 N THR A 994 -30.603 -6.683 -2.538 1.00 93.54 N -ATOM 7944 CA THR A 994 -30.963 -8.040 -2.952 1.00 93.54 C -ATOM 7945 C THR A 994 -30.810 -8.226 -4.463 1.00 93.54 C -ATOM 7946 CB THR A 994 -32.346 -8.430 -2.423 1.00 93.54 C -ATOM 7947 O THR A 994 -31.000 -7.293 -5.250 1.00 93.54 O -ATOM 7948 CG2 THR A 994 -33.510 -7.798 -3.188 1.00 93.54 C -ATOM 7949 OG1 THR A 994 -32.492 -9.827 -2.453 1.00 93.54 O -ATOM 7950 N ASN A 995 -30.443 -9.437 -4.879 1.00 93.62 N -ATOM 7951 CA ASN A 995 -30.122 -9.752 -6.271 1.00 93.62 C -ATOM 7952 C ASN A 995 -31.251 -9.406 -7.274 1.00 93.62 C -ATOM 7953 CB ASN A 995 -29.633 -11.212 -6.335 1.00 93.62 C -ATOM 7954 O ASN A 995 -30.954 -8.903 -8.358 1.00 93.62 O -ATOM 7955 CG ASN A 995 -30.701 -12.244 -6.041 1.00 93.62 C -ATOM 7956 ND2 ASN A 995 -31.028 -12.495 -4.796 1.00 93.62 N -ATOM 7957 OD1 ASN A 995 -31.237 -12.849 -6.946 1.00 93.62 O -ATOM 7958 N ASP A 996 -32.526 -9.543 -6.889 1.00 93.84 N -ATOM 7959 CA ASP A 996 -33.680 -9.178 -7.732 1.00 93.84 C -ATOM 7960 C ASP A 996 -33.781 -7.665 -8.011 1.00 93.84 C -ATOM 7961 CB ASP A 996 -34.978 -9.645 -7.060 1.00 93.84 C -ATOM 7962 O ASP A 996 -34.121 -7.245 -9.119 1.00 93.84 O -ATOM 7963 CG ASP A 996 -35.042 -11.160 -6.859 1.00 93.84 C -ATOM 7964 OD1 ASP A 996 -34.770 -11.892 -7.839 1.00 93.84 O -ATOM 7965 OD2 ASP A 996 -35.354 -11.558 -5.714 1.00 93.84 O -ATOM 7966 N THR A 997 -33.436 -6.815 -7.037 1.00 95.04 N -ATOM 7967 CA THR A 997 -33.386 -5.354 -7.233 1.00 95.04 C -ATOM 7968 C THR A 997 -32.281 -4.969 -8.207 1.00 95.04 C -ATOM 7969 CB THR A 997 -33.168 -4.623 -5.904 1.00 95.04 C -ATOM 7970 O THR A 997 -32.483 -4.102 -9.055 1.00 95.04 O -ATOM 7971 CG2 THR A 997 -33.014 -3.111 -6.054 1.00 95.04 C -ATOM 7972 OG1 THR A 997 -34.287 -4.820 -5.092 1.00 95.04 O -ATOM 7973 N VAL A 998 -31.121 -5.628 -8.141 1.00 92.81 N -ATOM 7974 CA VAL A 998 -30.022 -5.337 -9.071 1.00 92.81 C -ATOM 7975 C VAL A 998 -30.352 -5.806 -10.489 1.00 92.81 C -ATOM 7976 CB VAL A 998 -28.680 -5.871 -8.543 1.00 92.81 C -ATOM 7977 O VAL A 998 -30.037 -5.082 -11.430 1.00 92.81 O -ATOM 7978 CG1 VAL A 998 -27.520 -5.593 -9.505 1.00 92.81 C -ATOM 7979 CG2 VAL A 998 -28.359 -5.170 -7.214 1.00 92.81 C -ATOM 7980 N GLN A 999 -31.075 -6.918 -10.666 1.00 93.12 N -ATOM 7981 CA GLN A 999 -31.613 -7.295 -11.981 1.00 93.12 C -ATOM 7982 C GLN A 999 -32.700 -6.314 -12.470 1.00 93.12 C -ATOM 7983 CB GLN A 999 -32.099 -8.752 -11.936 1.00 93.12 C -ATOM 7984 O GLN A 999 -32.717 -5.964 -13.649 1.00 93.12 O -ATOM 7985 CG GLN A 999 -32.722 -9.256 -13.252 1.00 93.12 C -ATOM 7986 CD GLN A 999 -31.804 -9.248 -14.480 1.00 93.12 C -ATOM 7987 NE2 GLN A 999 -32.354 -9.443 -15.657 1.00 93.12 N -ATOM 7988 OE1 GLN A 999 -30.591 -9.075 -14.441 1.00 93.12 O -ATOM 7989 N THR A1000 -33.545 -5.795 -11.573 1.00 93.72 N -ATOM 7990 CA THR A1000 -34.533 -4.745 -11.897 1.00 93.72 C -ATOM 7991 C THR A1000 -33.840 -3.473 -12.406 1.00 93.72 C -ATOM 7992 CB THR A1000 -35.414 -4.419 -10.674 1.00 93.72 C -ATOM 7993 O THR A1000 -34.230 -2.906 -13.425 1.00 93.72 O -ATOM 7994 CG2 THR A1000 -36.520 -3.412 -10.991 1.00 93.72 C -ATOM 7995 OG1 THR A1000 -36.048 -5.579 -10.184 1.00 93.72 O -ATOM 7996 N TYR A1001 -32.755 -3.048 -11.753 1.00 95.23 N -ATOM 7997 CA TYR A1001 -31.921 -1.933 -12.212 1.00 95.23 C -ATOM 7998 C TYR A1001 -31.206 -2.243 -13.534 1.00 95.23 C -ATOM 7999 CB TYR A1001 -30.884 -1.597 -11.133 1.00 95.23 C -ATOM 8000 O TYR A1001 -31.177 -1.396 -14.422 1.00 95.23 O -ATOM 8001 CG TYR A1001 -31.385 -1.076 -9.797 1.00 95.23 C -ATOM 8002 CD1 TYR A1001 -32.699 -0.591 -9.616 1.00 95.23 C -ATOM 8003 CD2 TYR A1001 -30.476 -1.054 -8.721 1.00 95.23 C -ATOM 8004 CE1 TYR A1001 -33.095 -0.075 -8.369 1.00 95.23 C -ATOM 8005 CE2 TYR A1001 -30.866 -0.541 -7.473 1.00 95.23 C -ATOM 8006 OH TYR A1001 -32.527 0.490 -6.113 1.00 95.23 O -ATOM 8007 CZ TYR A1001 -32.174 -0.042 -7.304 1.00 95.23 C -ATOM 8008 N ASN A1002 -30.659 -3.452 -13.685 1.00 91.41 N -ATOM 8009 CA ASN A1002 -29.967 -3.907 -14.893 1.00 91.41 C -ATOM 8010 C ASN A1002 -30.852 -3.781 -16.149 1.00 91.41 C -ATOM 8011 CB ASN A1002 -29.521 -5.361 -14.644 1.00 91.41 C -ATOM 8012 O ASN A1002 -30.355 -3.362 -17.193 1.00 91.41 O -ATOM 8013 CG ASN A1002 -28.704 -5.968 -15.766 1.00 91.41 C -ATOM 8014 ND2 ASN A1002 -28.837 -7.254 -15.991 1.00 91.41 N -ATOM 8015 OD1 ASN A1002 -27.909 -5.310 -16.414 1.00 91.41 O -ATOM 8016 N GLN A1003 -32.149 -4.091 -16.012 1.00 92.40 N -ATOM 8017 CA GLN A1003 -33.163 -4.020 -17.071 1.00 92.40 C -ATOM 8018 C GLN A1003 -33.731 -2.609 -17.307 1.00 92.40 C -ATOM 8019 CB GLN A1003 -34.315 -4.973 -16.707 1.00 92.40 C -ATOM 8020 O GLN A1003 -33.994 -2.247 -18.452 1.00 92.40 O -ATOM 8021 CG GLN A1003 -33.915 -6.452 -16.810 1.00 92.40 C -ATOM 8022 CD GLN A1003 -35.024 -7.400 -16.356 1.00 92.40 C -ATOM 8023 NE2 GLN A1003 -35.118 -8.581 -16.930 1.00 92.40 N -ATOM 8024 OE1 GLN A1003 -35.816 -7.131 -15.471 1.00 92.40 O -ATOM 8025 N LEU A1004 -33.964 -1.821 -16.249 1.00 93.61 N -ATOM 8026 CA LEU A1004 -34.679 -0.539 -16.361 1.00 93.61 C -ATOM 8027 C LEU A1004 -33.774 0.692 -16.526 1.00 93.61 C -ATOM 8028 CB LEU A1004 -35.618 -0.352 -15.157 1.00 93.61 C -ATOM 8029 O LEU A1004 -34.255 1.737 -16.963 1.00 93.61 O -ATOM 8030 CG LEU A1004 -36.744 -1.391 -15.008 1.00 93.61 C -ATOM 8031 CD1 LEU A1004 -37.583 -1.030 -13.779 1.00 93.61 C -ATOM 8032 CD2 LEU A1004 -37.679 -1.427 -16.219 1.00 93.61 C -ATOM 8033 N LEU A1005 -32.488 0.613 -16.174 1.00 94.31 N -ATOM 8034 CA LEU A1005 -31.557 1.727 -16.358 1.00 94.31 C -ATOM 8035 C LEU A1005 -31.070 1.787 -17.815 1.00 94.31 C -ATOM 8036 CB LEU A1005 -30.384 1.624 -15.363 1.00 94.31 C -ATOM 8037 O LEU A1005 -30.396 0.874 -18.289 1.00 94.31 O -ATOM 8038 CG LEU A1005 -30.768 1.743 -13.875 1.00 94.31 C -ATOM 8039 CD1 LEU A1005 -29.542 1.428 -13.016 1.00 94.31 C -ATOM 8040 CD2 LEU A1005 -31.258 3.145 -13.504 1.00 94.31 C -ATOM 8041 N LYS A1006 -31.354 2.915 -18.476 1.00 92.22 N -ATOM 8042 CA LYS A1006 -30.837 3.374 -19.780 1.00 92.22 C -ATOM 8043 C LYS A1006 -30.174 4.766 -19.622 1.00 92.22 C -ATOM 8044 CB LYS A1006 -31.985 3.413 -20.813 1.00 92.22 C -ATOM 8045 O LYS A1006 -30.536 5.470 -18.678 1.00 92.22 O -ATOM 8046 CG LYS A1006 -32.701 2.062 -21.013 1.00 92.22 C -ATOM 8047 CD LYS A1006 -33.599 2.096 -22.263 1.00 92.22 C -ATOM 8048 CE LYS A1006 -34.229 0.724 -22.554 1.00 92.22 C -ATOM 8049 NZ LYS A1006 -34.699 0.614 -23.965 1.00 92.22 N -ATOM 8050 N PRO A1007 -29.268 5.222 -20.511 1.00 90.79 N -ATOM 8051 CA PRO A1007 -28.596 6.527 -20.378 1.00 90.79 C -ATOM 8052 C PRO A1007 -29.576 7.713 -20.342 1.00 90.79 C -ATOM 8053 CB PRO A1007 -27.665 6.654 -21.595 1.00 90.79 C -ATOM 8054 O PRO A1007 -29.402 8.669 -19.585 1.00 90.79 O -ATOM 8055 CG PRO A1007 -27.561 5.243 -22.172 1.00 90.79 C -ATOM 8056 CD PRO A1007 -28.840 4.547 -21.722 1.00 90.79 C -ATOM 8057 N THR A1008 -30.652 7.609 -21.125 1.00 91.69 N -ATOM 8058 CA THR A1008 -31.628 8.669 -21.408 1.00 91.69 C -ATOM 8059 C THR A1008 -32.631 8.962 -20.285 1.00 91.69 C -ATOM 8060 CB THR A1008 -32.381 8.335 -22.711 1.00 91.69 C -ATOM 8061 O THR A1008 -33.456 9.861 -20.448 1.00 91.69 O -ATOM 8062 CG2 THR A1008 -31.474 8.440 -23.935 1.00 91.69 C -ATOM 8063 OG1 THR A1008 -32.854 7.003 -22.682 1.00 91.69 O -ATOM 8064 N LEU A1009 -32.587 8.265 -19.136 1.00 92.21 N -ATOM 8065 CA LEU A1009 -33.590 8.442 -18.073 1.00 92.21 C -ATOM 8066 C LEU A1009 -33.714 9.900 -17.601 1.00 92.21 C -ATOM 8067 CB LEU A1009 -33.327 7.538 -16.849 1.00 92.21 C -ATOM 8068 O LEU A1009 -32.730 10.563 -17.241 1.00 92.21 O -ATOM 8069 CG LEU A1009 -34.157 6.244 -16.842 1.00 92.21 C -ATOM 8070 CD1 LEU A1009 -33.521 5.173 -17.708 1.00 92.21 C -ATOM 8071 CD2 LEU A1009 -34.249 5.677 -15.426 1.00 92.21 C -ATOM 8072 N SER A1010 -34.957 10.372 -17.505 1.00 92.87 N -ATOM 8073 CA SER A1010 -35.285 11.590 -16.768 1.00 92.87 C -ATOM 8074 C SER A1010 -35.288 11.337 -15.254 1.00 92.87 C -ATOM 8075 CB SER A1010 -36.633 12.141 -17.240 1.00 92.87 C -ATOM 8076 O SER A1010 -35.324 10.194 -14.792 1.00 92.87 O -ATOM 8077 OG SER A1010 -37.693 11.345 -16.764 1.00 92.87 O -ATOM 8078 N GLU A1011 -35.318 12.404 -14.449 1.00 91.66 N -ATOM 8079 CA GLU A1011 -35.537 12.265 -13.001 1.00 91.66 C -ATOM 8080 C GLU A1011 -36.884 11.584 -12.686 1.00 91.66 C -ATOM 8081 CB GLU A1011 -35.456 13.631 -12.302 1.00 91.66 C -ATOM 8082 O GLU A1011 -36.972 10.818 -11.730 1.00 91.66 O -ATOM 8083 CG GLU A1011 -34.043 14.241 -12.365 1.00 91.66 C -ATOM 8084 CD GLU A1011 -33.893 15.525 -11.526 1.00 91.66 C -ATOM 8085 OE1 GLU A1011 -32.853 16.197 -11.690 1.00 91.66 O -ATOM 8086 OE2 GLU A1011 -34.792 15.819 -10.705 1.00 91.66 O -ATOM 8087 N ILE A1012 -37.912 11.783 -13.523 1.00 93.95 N -ATOM 8088 CA ILE A1012 -39.230 11.143 -13.374 1.00 93.95 C -ATOM 8089 C ILE A1012 -39.098 9.616 -13.463 1.00 93.95 C -ATOM 8090 CB ILE A1012 -40.221 11.692 -14.432 1.00 93.95 C -ATOM 8091 O ILE A1012 -39.609 8.902 -12.597 1.00 93.95 O -ATOM 8092 CG1 ILE A1012 -40.468 13.207 -14.236 1.00 93.95 C -ATOM 8093 CG2 ILE A1012 -41.548 10.910 -14.404 1.00 93.95 C -ATOM 8094 CD1 ILE A1012 -41.135 13.888 -15.438 1.00 93.95 C -ATOM 8095 N GLU A1013 -38.379 9.106 -14.470 1.00 93.41 N -ATOM 8096 CA GLU A1013 -38.101 7.669 -14.562 1.00 93.41 C -ATOM 8097 C GLU A1013 -37.142 7.193 -13.463 1.00 93.41 C -ATOM 8098 CB GLU A1013 -37.537 7.261 -15.931 1.00 93.41 C -ATOM 8099 O GLU A1013 -37.339 6.103 -12.939 1.00 93.41 O -ATOM 8100 CG GLU A1013 -38.562 7.177 -17.076 1.00 93.41 C -ATOM 8101 CD GLU A1013 -38.713 8.465 -17.887 1.00 93.41 C -ATOM 8102 OE1 GLU A1013 -39.867 8.778 -18.267 1.00 93.41 O -ATOM 8103 OE2 GLU A1013 -37.703 9.180 -18.080 1.00 93.41 O -ATOM 8104 N LEU A1014 -36.142 7.982 -13.054 1.00 94.07 N -ATOM 8105 CA LEU A1014 -35.205 7.573 -11.999 1.00 94.07 C -ATOM 8106 C LEU A1014 -35.917 7.344 -10.654 1.00 94.07 C -ATOM 8107 CB LEU A1014 -34.081 8.619 -11.895 1.00 94.07 C -ATOM 8108 O LEU A1014 -35.669 6.342 -9.978 1.00 94.07 O -ATOM 8109 CG LEU A1014 -33.065 8.351 -10.769 1.00 94.07 C -ATOM 8110 CD1 LEU A1014 -32.367 6.998 -10.909 1.00 94.07 C -ATOM 8111 CD2 LEU A1014 -32.004 9.452 -10.763 1.00 94.07 C -ATOM 8112 N PHE A1015 -36.853 8.225 -10.286 1.00 94.85 N -ATOM 8113 CA PHE A1015 -37.700 8.024 -9.108 1.00 94.85 C -ATOM 8114 C PHE A1015 -38.650 6.815 -9.262 1.00 94.85 C -ATOM 8115 CB PHE A1015 -38.467 9.316 -8.784 1.00 94.85 C -ATOM 8116 O PHE A1015 -38.948 6.173 -8.254 1.00 94.85 O -ATOM 8117 CG PHE A1015 -37.745 10.321 -7.896 1.00 94.85 C -ATOM 8118 CD1 PHE A1015 -38.062 10.400 -6.525 1.00 94.85 C -ATOM 8119 CD2 PHE A1015 -36.799 11.217 -8.428 1.00 94.85 C -ATOM 8120 CE1 PHE A1015 -37.438 11.357 -5.704 1.00 94.85 C -ATOM 8121 CE2 PHE A1015 -36.199 12.195 -7.618 1.00 94.85 C -ATOM 8122 CZ PHE A1015 -36.519 12.267 -6.253 1.00 94.85 C -ATOM 8123 N ARG A1016 -39.075 6.459 -10.491 1.00 94.43 N -ATOM 8124 CA ARG A1016 -39.842 5.229 -10.794 1.00 94.43 C -ATOM 8125 C ARG A1016 -38.986 3.959 -10.675 1.00 94.43 C -ATOM 8126 CB ARG A1016 -40.504 5.337 -12.185 1.00 94.43 C -ATOM 8127 O ARG A1016 -39.429 2.982 -10.085 1.00 94.43 O -ATOM 8128 CG ARG A1016 -41.373 4.118 -12.556 1.00 94.43 C -ATOM 8129 CD ARG A1016 -41.771 4.154 -14.039 1.00 94.43 C -ATOM 8130 NE ARG A1016 -42.451 2.905 -14.449 1.00 94.43 N -ATOM 8131 NH1 ARG A1016 -44.225 3.813 -15.600 1.00 94.43 N -ATOM 8132 NH2 ARG A1016 -44.078 1.624 -15.414 1.00 94.43 N -ATOM 8133 CZ ARG A1016 -43.567 2.792 -15.154 1.00 94.43 C -ATOM 8134 N VAL A1017 -37.759 3.948 -11.197 1.00 94.29 N -ATOM 8135 CA VAL A1017 -36.844 2.796 -11.065 1.00 94.29 C -ATOM 8136 C VAL A1017 -36.501 2.556 -9.596 1.00 94.29 C -ATOM 8137 CB VAL A1017 -35.576 2.971 -11.926 1.00 94.29 C -ATOM 8138 O VAL A1017 -36.515 1.418 -9.135 1.00 94.29 O -ATOM 8139 CG1 VAL A1017 -34.563 1.840 -11.704 1.00 94.29 C -ATOM 8140 CG2 VAL A1017 -35.956 2.954 -13.410 1.00 94.29 C -ATOM 8141 N PHE A1018 -36.297 3.626 -8.825 1.00 95.12 N -ATOM 8142 CA PHE A1018 -36.146 3.531 -7.376 1.00 95.12 C -ATOM 8143 C PHE A1018 -37.387 2.940 -6.677 1.00 95.12 C -ATOM 8144 CB PHE A1018 -35.809 4.919 -6.823 1.00 95.12 C -ATOM 8145 O PHE A1018 -37.242 2.072 -5.812 1.00 95.12 O -ATOM 8146 CG PHE A1018 -35.867 4.960 -5.313 1.00 95.12 C -ATOM 8147 CD1 PHE A1018 -36.989 5.514 -4.666 1.00 95.12 C -ATOM 8148 CD2 PHE A1018 -34.879 4.299 -4.564 1.00 95.12 C -ATOM 8149 CE1 PHE A1018 -37.114 5.420 -3.269 1.00 95.12 C -ATOM 8150 CE2 PHE A1018 -35.009 4.204 -3.170 1.00 95.12 C -ATOM 8151 CZ PHE A1018 -36.114 4.780 -2.518 1.00 95.12 C -ATOM 8152 N SER A1019 -38.604 3.364 -7.036 1.00 94.22 N -ATOM 8153 CA SER A1019 -39.833 2.856 -6.407 1.00 94.22 C -ATOM 8154 C SER A1019 -40.186 1.411 -6.778 1.00 94.22 C -ATOM 8155 CB SER A1019 -41.014 3.798 -6.654 1.00 94.22 C -ATOM 8156 O SER A1019 -41.019 0.812 -6.102 1.00 94.22 O -ATOM 8157 OG SER A1019 -41.279 3.983 -8.025 1.00 94.22 O -ATOM 8158 N LEU A1020 -39.526 0.834 -7.787 1.00 94.46 N -ATOM 8159 CA LEU A1020 -39.644 -0.573 -8.192 1.00 94.46 C -ATOM 8160 C LEU A1020 -38.622 -1.511 -7.509 1.00 94.46 C -ATOM 8161 CB LEU A1020 -39.587 -0.644 -9.733 1.00 94.46 C -ATOM 8162 O LEU A1020 -38.588 -2.700 -7.817 1.00 94.46 O -ATOM 8163 CG LEU A1020 -40.807 -0.012 -10.436 1.00 94.46 C -ATOM 8164 CD1 LEU A1020 -40.541 0.120 -11.936 1.00 94.46 C -ATOM 8165 CD2 LEU A1020 -42.081 -0.841 -10.256 1.00 94.46 C -ATOM 8166 N SER A1021 -37.807 -1.016 -6.567 1.00 94.95 N -ATOM 8167 CA SER A1021 -36.855 -1.847 -5.804 1.00 94.95 C -ATOM 8168 C SER A1021 -37.563 -2.976 -5.039 1.00 94.95 C -ATOM 8169 CB SER A1021 -36.067 -1.018 -4.782 1.00 94.95 C -ATOM 8170 O SER A1021 -38.538 -2.729 -4.325 1.00 94.95 O -ATOM 8171 OG SER A1021 -35.451 0.116 -5.356 1.00 94.95 O -ATOM 8172 N SER A1022 -37.036 -4.204 -5.090 1.00 93.79 N -ATOM 8173 CA SER A1022 -37.618 -5.373 -4.407 1.00 93.79 C -ATOM 8174 C SER A1022 -37.562 -5.287 -2.875 1.00 93.79 C -ATOM 8175 CB SER A1022 -36.974 -6.680 -4.884 1.00 93.79 C -ATOM 8176 O SER A1022 -38.369 -5.927 -2.204 1.00 93.79 O -ATOM 8177 OG SER A1022 -37.339 -6.949 -6.220 1.00 93.79 O -ATOM 8178 N GLU A1023 -36.708 -4.434 -2.298 1.00 91.43 N -ATOM 8179 CA GLU A1023 -36.780 -4.015 -0.888 1.00 91.43 C -ATOM 8180 C GLU A1023 -38.150 -3.422 -0.509 1.00 91.43 C -ATOM 8181 CB GLU A1023 -35.708 -2.945 -0.603 1.00 91.43 C -ATOM 8182 O GLU A1023 -38.546 -3.469 0.653 1.00 91.43 O -ATOM 8183 CG GLU A1023 -34.264 -3.459 -0.476 1.00 91.43 C -ATOM 8184 CD GLU A1023 -33.580 -3.894 -1.778 1.00 91.43 C -ATOM 8185 OE1 GLU A1023 -32.488 -4.497 -1.675 1.00 91.43 O -ATOM 8186 OE2 GLU A1023 -34.103 -3.571 -2.866 1.00 91.43 O -ATOM 8187 N PHE A1024 -38.895 -2.871 -1.471 1.00 93.91 N -ATOM 8188 CA PHE A1024 -40.204 -2.261 -1.249 1.00 93.91 C -ATOM 8189 C PHE A1024 -41.379 -3.147 -1.678 1.00 93.91 C -ATOM 8190 CB PHE A1024 -40.246 -0.880 -1.916 1.00 93.91 C -ATOM 8191 O PHE A1024 -42.520 -2.697 -1.588 1.00 93.91 O -ATOM 8192 CG PHE A1024 -39.107 0.057 -1.558 1.00 93.91 C -ATOM 8193 CD1 PHE A1024 -38.658 0.168 -0.227 1.00 93.91 C -ATOM 8194 CD2 PHE A1024 -38.478 0.808 -2.566 1.00 93.91 C -ATOM 8195 CE1 PHE A1024 -37.575 1.004 0.090 1.00 93.91 C -ATOM 8196 CE2 PHE A1024 -37.408 1.661 -2.248 1.00 93.91 C -ATOM 8197 CZ PHE A1024 -36.958 1.764 -0.919 1.00 93.91 C -ATOM 8198 N LYS A1025 -41.141 -4.409 -2.079 1.00 90.42 N -ATOM 8199 CA LYS A1025 -42.161 -5.301 -2.675 1.00 90.42 C -ATOM 8200 C LYS A1025 -43.417 -5.537 -1.824 1.00 90.42 C -ATOM 8201 CB LYS A1025 -41.514 -6.633 -3.111 1.00 90.42 C -ATOM 8202 O LYS A1025 -44.453 -5.912 -2.359 1.00 90.42 O -ATOM 8203 CG LYS A1025 -41.125 -7.606 -1.975 1.00 90.42 C -ATOM 8204 CD LYS A1025 -40.383 -8.826 -2.556 1.00 90.42 C -ATOM 8205 CE LYS A1025 -40.010 -9.873 -1.494 1.00 90.42 C -ATOM 8206 NZ LYS A1025 -39.381 -11.081 -2.105 1.00 90.42 N -ATOM 8207 N ASN A1026 -43.333 -5.304 -0.512 1.00 89.98 N -ATOM 8208 CA ASN A1026 -44.448 -5.452 0.426 1.00 89.98 C -ATOM 8209 C ASN A1026 -45.194 -4.133 0.722 1.00 89.98 C -ATOM 8210 CB ASN A1026 -43.909 -6.086 1.718 1.00 89.98 C -ATOM 8211 O ASN A1026 -46.264 -4.165 1.332 1.00 89.98 O -ATOM 8212 CG ASN A1026 -43.285 -7.456 1.510 1.00 89.98 C -ATOM 8213 ND2 ASN A1026 -42.209 -7.758 2.194 1.00 89.98 N -ATOM 8214 OD1 ASN A1026 -43.746 -8.284 0.749 1.00 89.98 O -ATOM 8215 N ILE A1027 -44.657 -2.967 0.338 1.00 90.47 N -ATOM 8216 CA ILE A1027 -45.321 -1.678 0.577 1.00 90.47 C -ATOM 8217 C ILE A1027 -46.562 -1.605 -0.315 1.00 90.47 C -ATOM 8218 CB ILE A1027 -44.369 -0.475 0.362 1.00 90.47 C -ATOM 8219 O ILE A1027 -46.481 -1.780 -1.524 1.00 90.47 O -ATOM 8220 CG1 ILE A1027 -43.156 -0.582 1.319 1.00 90.47 C -ATOM 8221 CG2 ILE A1027 -45.119 0.860 0.579 1.00 90.47 C -ATOM 8222 CD1 ILE A1027 -42.170 0.591 1.249 1.00 90.47 C -ATOM 8223 N THR A1028 -47.715 -1.317 0.283 1.00 89.94 N -ATOM 8224 CA THR A1028 -49.014 -1.196 -0.400 1.00 89.94 C -ATOM 8225 C THR A1028 -49.626 0.178 -0.155 1.00 89.94 C -ATOM 8226 CB THR A1028 -49.989 -2.290 0.067 1.00 89.94 C -ATOM 8227 O THR A1028 -49.307 0.825 0.846 1.00 89.94 O -ATOM 8228 CG2 THR A1028 -49.595 -3.667 -0.459 1.00 89.94 C -ATOM 8229 OG1 THR A1028 -50.011 -2.380 1.476 1.00 89.94 O -ATOM 8230 N VAL A1029 -50.503 0.639 -1.050 1.00 87.56 N -ATOM 8231 CA VAL A1029 -51.334 1.832 -0.818 1.00 87.56 C -ATOM 8232 C VAL A1029 -52.575 1.426 -0.027 1.00 87.56 C -ATOM 8233 CB VAL A1029 -51.731 2.536 -2.132 1.00 87.56 C -ATOM 8234 O VAL A1029 -53.228 0.435 -0.352 1.00 87.56 O -ATOM 8235 CG1 VAL A1029 -52.409 3.879 -1.829 1.00 87.56 C -ATOM 8236 CG2 VAL A1029 -50.494 2.798 -2.997 1.00 87.56 C -ATOM 8237 N ARG A1030 -52.902 2.173 1.030 1.00 83.39 N -ATOM 8238 CA ARG A1030 -54.105 1.946 1.849 1.00 83.39 C -ATOM 8239 C ARG A1030 -55.154 3.032 1.596 1.00 83.39 C -ATOM 8240 CB ARG A1030 -53.721 1.809 3.330 1.00 83.39 C -ATOM 8241 O ARG A1030 -54.819 4.159 1.248 1.00 83.39 O -ATOM 8242 CG ARG A1030 -52.741 0.659 3.612 1.00 83.39 C -ATOM 8243 CD ARG A1030 -52.127 0.809 5.008 1.00 83.39 C -ATOM 8244 NE ARG A1030 -51.069 1.838 5.021 1.00 83.39 N -ATOM 8245 NH1 ARG A1030 -49.212 0.480 5.000 1.00 83.39 N -ATOM 8246 NH2 ARG A1030 -48.995 2.689 5.154 1.00 83.39 N -ATOM 8247 CZ ARG A1030 -49.766 1.653 5.061 1.00 83.39 C -ATOM 8248 N GLU A1031 -56.430 2.704 1.783 1.00 77.52 N -ATOM 8249 CA GLU A1031 -57.550 3.620 1.498 1.00 77.52 C -ATOM 8250 C GLU A1031 -57.489 4.887 2.367 1.00 77.52 C -ATOM 8251 CB GLU A1031 -58.885 2.890 1.741 1.00 77.52 C -ATOM 8252 O GLU A1031 -57.662 6.002 1.883 1.00 77.52 O -ATOM 8253 CG GLU A1031 -59.101 1.631 0.881 1.00 77.52 C -ATOM 8254 CD GLU A1031 -59.113 1.892 -0.631 1.00 77.52 C -ATOM 8255 OE1 GLU A1031 -58.875 0.930 -1.388 1.00 77.52 O -ATOM 8256 OE2 GLU A1031 -59.344 3.042 -1.051 1.00 77.52 O -ATOM 8257 N GLU A1032 -57.170 4.723 3.652 1.00 75.63 N -ATOM 8258 CA GLU A1032 -57.120 5.803 4.639 1.00 75.63 C -ATOM 8259 C GLU A1032 -56.031 6.864 4.368 1.00 75.63 C -ATOM 8260 CB GLU A1032 -57.012 5.188 6.052 1.00 75.63 C -ATOM 8261 O GLU A1032 -56.148 8.003 4.821 1.00 75.63 O -ATOM 8262 CG GLU A1032 -55.754 4.338 6.357 1.00 75.63 C -ATOM 8263 CD GLU A1032 -55.861 2.831 6.026 1.00 75.63 C -ATOM 8264 OE1 GLU A1032 -55.084 2.044 6.618 1.00 75.63 O -ATOM 8265 OE2 GLU A1032 -56.682 2.437 5.164 1.00 75.63 O -ATOM 8266 N GLU A1033 -55.001 6.522 3.587 1.00 83.76 N -ATOM 8267 CA GLU A1033 -53.867 7.398 3.263 1.00 83.76 C -ATOM 8268 C GLU A1033 -53.923 8.011 1.852 1.00 83.76 C -ATOM 8269 CB GLU A1033 -52.536 6.674 3.533 1.00 83.76 C -ATOM 8270 O GLU A1033 -53.212 8.988 1.608 1.00 83.76 O -ATOM 8271 CG GLU A1033 -52.380 5.388 2.719 1.00 83.76 C -ATOM 8272 CD GLU A1033 -51.118 4.585 3.030 1.00 83.76 C -ATOM 8273 OE1 GLU A1033 -50.663 3.836 2.139 1.00 83.76 O -ATOM 8274 OE2 GLU A1033 -50.617 4.595 4.179 1.00 83.76 O -ATOM 8275 N LYS A1034 -54.790 7.529 0.942 1.00 84.33 N -ATOM 8276 CA LYS A1034 -54.945 8.092 -0.421 1.00 84.33 C -ATOM 8277 C LYS A1034 -55.192 9.601 -0.401 1.00 84.33 C -ATOM 8278 CB LYS A1034 -56.104 7.408 -1.170 1.00 84.33 C -ATOM 8279 O LYS A1034 -54.538 10.350 -1.121 1.00 84.33 O -ATOM 8280 CG LYS A1034 -55.763 5.986 -1.625 1.00 84.33 C -ATOM 8281 CD LYS A1034 -56.951 5.357 -2.359 1.00 84.33 C -ATOM 8282 CE LYS A1034 -56.659 3.887 -2.652 1.00 84.33 C -ATOM 8283 NZ LYS A1034 -57.822 3.241 -3.283 1.00 84.33 N -ATOM 8284 N LEU A1035 -56.062 10.068 0.495 1.00 83.62 N -ATOM 8285 CA LEU A1035 -56.411 11.487 0.644 1.00 83.62 C -ATOM 8286 C LEU A1035 -55.269 12.357 1.225 1.00 83.62 C -ATOM 8287 CB LEU A1035 -57.701 11.546 1.488 1.00 83.62 C -ATOM 8288 O LEU A1035 -55.340 13.589 1.169 1.00 83.62 O -ATOM 8289 CG LEU A1035 -58.318 12.945 1.656 1.00 83.62 C -ATOM 8290 CD1 LEU A1035 -58.713 13.601 0.332 1.00 83.62 C -ATOM 8291 CD2 LEU A1035 -59.545 12.897 2.562 1.00 83.62 C -ATOM 8292 N GLU A1036 -54.228 11.757 1.809 1.00 87.24 N -ATOM 8293 CA GLU A1036 -52.981 12.448 2.172 1.00 87.24 C -ATOM 8294 C GLU A1036 -51.966 12.368 1.019 1.00 87.24 C -ATOM 8295 CB GLU A1036 -52.444 11.924 3.523 1.00 87.24 C -ATOM 8296 O GLU A1036 -51.433 13.400 0.611 1.00 87.24 O -ATOM 8297 CG GLU A1036 -51.177 12.684 3.953 1.00 87.24 C -ATOM 8298 CD GLU A1036 -50.767 12.530 5.432 1.00 87.24 C -ATOM 8299 OE1 GLU A1036 -49.988 13.396 5.886 1.00 87.24 O -ATOM 8300 OE2 GLU A1036 -51.193 11.589 6.138 1.00 87.24 O -ATOM 8301 N LEU A1037 -51.786 11.186 0.419 1.00 88.34 N -ATOM 8302 CA LEU A1037 -50.917 10.965 -0.741 1.00 88.34 C -ATOM 8303 C LEU A1037 -51.291 11.843 -1.943 1.00 88.34 C -ATOM 8304 CB LEU A1037 -50.934 9.472 -1.120 1.00 88.34 C -ATOM 8305 O LEU A1037 -50.397 12.410 -2.559 1.00 88.34 O -ATOM 8306 CG LEU A1037 -50.186 8.557 -0.132 1.00 88.34 C -ATOM 8307 CD1 LEU A1037 -50.451 7.095 -0.486 1.00 88.34 C -ATOM 8308 CD2 LEU A1037 -48.671 8.789 -0.165 1.00 88.34 C -ATOM 8309 N GLN A1038 -52.578 12.049 -2.235 1.00 87.79 N -ATOM 8310 CA GLN A1038 -53.033 12.904 -3.340 1.00 87.79 C -ATOM 8311 C GLN A1038 -52.590 14.361 -3.151 1.00 87.79 C -ATOM 8312 CB GLN A1038 -54.563 12.795 -3.453 1.00 87.79 C -ATOM 8313 O GLN A1038 -52.024 14.969 -4.055 1.00 87.79 O -ATOM 8314 CG GLN A1038 -55.099 13.464 -4.727 1.00 87.79 C -ATOM 8315 CD GLN A1038 -56.605 13.288 -4.904 1.00 87.79 C -ATOM 8316 NE2 GLN A1038 -57.150 13.723 -6.016 1.00 87.79 N -ATOM 8317 OE1 GLN A1038 -57.320 12.786 -4.052 1.00 87.79 O -ATOM 8318 N LYS A1039 -52.746 14.897 -1.934 1.00 88.91 N -ATOM 8319 CA LYS A1039 -52.312 16.260 -1.570 1.00 88.91 C -ATOM 8320 C LYS A1039 -50.793 16.418 -1.551 1.00 88.91 C -ATOM 8321 CB LYS A1039 -52.837 16.619 -0.179 1.00 88.91 C -ATOM 8322 O LYS A1039 -50.302 17.544 -1.528 1.00 88.91 O -ATOM 8323 CG LYS A1039 -54.365 16.655 -0.098 1.00 88.91 C -ATOM 8324 CD LYS A1039 -54.766 16.778 1.372 1.00 88.91 C -ATOM 8325 CE LYS A1039 -56.269 16.547 1.513 1.00 88.91 C -ATOM 8326 NZ LYS A1039 -56.543 15.776 2.743 1.00 88.91 N -ATOM 8327 N LEU A1040 -50.049 15.315 -1.478 1.00 90.09 N -ATOM 8328 CA LEU A1040 -48.595 15.303 -1.603 1.00 90.09 C -ATOM 8329 C LEU A1040 -48.187 15.195 -3.075 1.00 90.09 C -ATOM 8330 CB LEU A1040 -48.017 14.172 -0.738 1.00 90.09 C -ATOM 8331 O LEU A1040 -47.307 15.937 -3.490 1.00 90.09 O -ATOM 8332 CG LEU A1040 -48.222 14.381 0.772 1.00 90.09 C -ATOM 8333 CD1 LEU A1040 -47.995 13.070 1.515 1.00 90.09 C -ATOM 8334 CD2 LEU A1040 -47.258 15.427 1.341 1.00 90.09 C -ATOM 8335 N LEU A1041 -48.868 14.368 -3.873 1.00 89.30 N -ATOM 8336 CA LEU A1041 -48.672 14.214 -5.319 1.00 89.30 C -ATOM 8337 C LEU A1041 -48.940 15.535 -6.072 1.00 89.30 C -ATOM 8338 CB LEU A1041 -49.548 13.027 -5.776 1.00 89.30 C -ATOM 8339 O LEU A1041 -48.163 15.918 -6.936 1.00 89.30 O -ATOM 8340 CG LEU A1041 -49.207 12.428 -7.156 1.00 89.30 C -ATOM 8341 CD1 LEU A1041 -49.747 10.996 -7.235 1.00 89.30 C -ATOM 8342 CD2 LEU A1041 -49.823 13.211 -8.317 1.00 89.30 C -ATOM 8343 N GLU A1042 -49.938 16.317 -5.653 1.00 87.15 N -ATOM 8344 CA GLU A1042 -50.169 17.699 -6.126 1.00 87.15 C -ATOM 8345 C GLU A1042 -49.068 18.709 -5.717 1.00 87.15 C -ATOM 8346 CB GLU A1042 -51.523 18.188 -5.579 1.00 87.15 C -ATOM 8347 O GLU A1042 -49.119 19.879 -6.103 1.00 87.15 O -ATOM 8348 CG GLU A1042 -52.738 17.522 -6.244 1.00 87.15 C -ATOM 8349 CD GLU A1042 -54.073 17.910 -5.579 1.00 87.15 C -ATOM 8350 OE1 GLU A1042 -55.101 17.303 -5.959 1.00 87.15 O -ATOM 8351 OE2 GLU A1042 -54.078 18.791 -4.682 1.00 87.15 O -ATOM 8352 N ARG A1043 -48.098 18.305 -4.885 1.00 88.25 N -ATOM 8353 CA ARG A1043 -47.100 19.186 -4.248 1.00 88.25 C -ATOM 8354 C ARG A1043 -45.650 18.704 -4.360 1.00 88.25 C -ATOM 8355 CB ARG A1043 -47.480 19.394 -2.773 1.00 88.25 C -ATOM 8356 O ARG A1043 -44.764 19.391 -3.845 1.00 88.25 O -ATOM 8357 CG ARG A1043 -48.797 20.166 -2.604 1.00 88.25 C -ATOM 8358 CD ARG A1043 -49.109 20.394 -1.122 1.00 88.25 C -ATOM 8359 NE ARG A1043 -48.116 21.282 -0.486 1.00 88.25 N -ATOM 8360 NH1 ARG A1043 -48.498 20.641 1.679 1.00 88.25 N -ATOM 8361 NH2 ARG A1043 -46.886 22.127 1.228 1.00 88.25 N -ATOM 8362 CZ ARG A1043 -47.841 21.348 0.801 1.00 88.25 C -ATOM 8363 N VAL A1044 -45.392 17.556 -4.985 1.00 88.76 N -ATOM 8364 CA VAL A1044 -44.028 17.087 -5.262 1.00 88.76 C -ATOM 8365 C VAL A1044 -43.418 17.861 -6.440 1.00 88.76 C -ATOM 8366 CB VAL A1044 -43.947 15.570 -5.509 1.00 88.76 C -ATOM 8367 O VAL A1044 -44.145 18.222 -7.365 1.00 88.76 O -ATOM 8368 CG1 VAL A1044 -44.150 14.764 -4.222 1.00 88.76 C -ATOM 8369 CG2 VAL A1044 -44.893 15.041 -6.585 1.00 88.76 C -ATOM 8370 N PRO A1045 -42.104 18.158 -6.428 1.00 91.44 N -ATOM 8371 CA PRO A1045 -41.464 18.898 -7.516 1.00 91.44 C -ATOM 8372 C PRO A1045 -41.216 18.055 -8.776 1.00 91.44 C -ATOM 8373 CB PRO A1045 -40.157 19.429 -6.927 1.00 91.44 C -ATOM 8374 O PRO A1045 -41.228 18.618 -9.868 1.00 91.44 O -ATOM 8375 CG PRO A1045 -39.807 18.394 -5.862 1.00 91.44 C -ATOM 8376 CD PRO A1045 -41.170 17.958 -5.329 1.00 91.44 C -ATOM 8377 N ILE A1046 -41.002 16.740 -8.650 1.00 93.28 N -ATOM 8378 CA ILE A1046 -40.825 15.828 -9.787 1.00 93.28 C -ATOM 8379 C ILE A1046 -42.163 15.120 -10.060 1.00 93.28 C -ATOM 8380 CB ILE A1046 -39.670 14.824 -9.548 1.00 93.28 C -ATOM 8381 O ILE A1046 -42.689 14.470 -9.150 1.00 93.28 O -ATOM 8382 CG1 ILE A1046 -38.366 15.483 -9.038 1.00 93.28 C -ATOM 8383 CG2 ILE A1046 -39.395 14.002 -10.818 1.00 93.28 C -ATOM 8384 CD1 ILE A1046 -37.820 16.623 -9.909 1.00 93.28 C -ATOM 8385 N PRO A1047 -42.740 15.223 -11.274 1.00 92.94 N -ATOM 8386 CA PRO A1047 -43.993 14.555 -11.615 1.00 92.94 C -ATOM 8387 C PRO A1047 -43.953 13.038 -11.398 1.00 92.94 C -ATOM 8388 CB PRO A1047 -44.262 14.897 -13.084 1.00 92.94 C -ATOM 8389 O PRO A1047 -42.937 12.388 -11.633 1.00 92.94 O -ATOM 8390 CG PRO A1047 -43.563 16.243 -13.259 1.00 92.94 C -ATOM 8391 CD PRO A1047 -42.338 16.111 -12.356 1.00 92.94 C -ATOM 8392 N VAL A1048 -45.091 12.466 -11.007 1.00 92.01 N -ATOM 8393 CA VAL A1048 -45.289 11.017 -10.865 1.00 92.01 C -ATOM 8394 C VAL A1048 -46.268 10.575 -11.950 1.00 92.01 C -ATOM 8395 CB VAL A1048 -45.789 10.671 -9.447 1.00 92.01 C -ATOM 8396 O VAL A1048 -47.377 11.100 -12.011 1.00 92.01 O -ATOM 8397 CG1 VAL A1048 -45.925 9.159 -9.247 1.00 92.01 C -ATOM 8398 CG2 VAL A1048 -44.818 11.205 -8.383 1.00 92.01 C -ATOM 8399 N LYS A1049 -45.841 9.662 -12.835 1.00 87.90 N -ATOM 8400 CA LYS A1049 -46.656 9.162 -13.960 1.00 87.90 C -ATOM 8401 C LYS A1049 -47.651 8.069 -13.543 1.00 87.90 C -ATOM 8402 CB LYS A1049 -45.742 8.638 -15.088 1.00 87.90 C -ATOM 8403 O LYS A1049 -48.706 7.956 -14.158 1.00 87.90 O -ATOM 8404 CG LYS A1049 -44.990 9.727 -15.875 1.00 87.90 C -ATOM 8405 CD LYS A1049 -44.042 9.086 -16.911 1.00 87.90 C -ATOM 8406 CE LYS A1049 -43.320 10.130 -17.777 1.00 87.90 C -ATOM 8407 NZ LYS A1049 -42.361 9.506 -18.729 1.00 87.90 N -ATOM 8408 N GLU A1050 -47.306 7.277 -12.528 1.00 87.13 N -ATOM 8409 CA GLU A1050 -48.088 6.107 -12.098 1.00 87.13 C -ATOM 8410 C GLU A1050 -49.377 6.496 -11.357 1.00 87.13 C -ATOM 8411 CB GLU A1050 -47.249 5.169 -11.209 1.00 87.13 C -ATOM 8412 O GLU A1050 -49.479 7.586 -10.784 1.00 87.13 O -ATOM 8413 CG GLU A1050 -45.799 4.913 -11.638 1.00 87.13 C -ATOM 8414 CD GLU A1050 -45.582 4.873 -13.153 1.00 87.13 C -ATOM 8415 OE1 GLU A1050 -44.690 5.622 -13.622 1.00 87.13 O -ATOM 8416 OE2 GLU A1050 -46.227 4.079 -13.868 1.00 87.13 O -ATOM 8417 N SER A1051 -50.352 5.584 -11.310 1.00 85.45 N -ATOM 8418 CA SER A1051 -51.598 5.799 -10.572 1.00 85.45 C -ATOM 8419 C SER A1051 -51.355 5.899 -9.064 1.00 85.45 C -ATOM 8420 CB SER A1051 -52.574 4.661 -10.866 1.00 85.45 C -ATOM 8421 O SER A1051 -50.526 5.184 -8.505 1.00 85.45 O -ATOM 8422 OG SER A1051 -53.814 4.884 -10.212 1.00 85.45 O -ATOM 8423 N ILE A1052 -52.148 6.715 -8.361 1.00 86.24 N -ATOM 8424 CA ILE A1052 -52.119 6.798 -6.888 1.00 86.24 C -ATOM 8425 C ILE A1052 -52.461 5.464 -6.198 1.00 86.24 C -ATOM 8426 CB ILE A1052 -53.034 7.944 -6.402 1.00 86.24 C -ATOM 8427 O ILE A1052 -52.096 5.264 -5.045 1.00 86.24 O -ATOM 8428 CG1 ILE A1052 -52.794 8.227 -4.902 1.00 86.24 C -ATOM 8429 CG2 ILE A1052 -54.522 7.659 -6.692 1.00 86.24 C -ATOM 8430 CD1 ILE A1052 -53.442 9.518 -4.409 1.00 86.24 C -ATOM 8431 N GLU A1053 -53.135 4.551 -6.901 1.00 83.56 N -ATOM 8432 CA GLU A1053 -53.408 3.181 -6.444 1.00 83.56 C -ATOM 8433 C GLU A1053 -52.137 2.310 -6.375 1.00 83.56 C -ATOM 8434 CB GLU A1053 -54.418 2.534 -7.412 1.00 83.56 C -ATOM 8435 O GLU A1053 -52.110 1.299 -5.673 1.00 83.56 O -ATOM 8436 CG GLU A1053 -55.801 3.213 -7.457 1.00 83.56 C -ATOM 8437 CD GLU A1053 -56.615 3.075 -6.160 1.00 83.56 C -ATOM 8438 OE1 GLU A1053 -57.580 3.848 -5.963 1.00 83.56 O -ATOM 8439 OE2 GLU A1053 -56.326 2.188 -5.329 1.00 83.56 O -ATOM 8440 N GLU A1054 -51.073 2.679 -7.094 1.00 89.31 N -ATOM 8441 CA GLU A1054 -49.860 1.872 -7.204 1.00 89.31 C -ATOM 8442 C GLU A1054 -48.863 2.156 -6.071 1.00 89.31 C -ATOM 8443 CB GLU A1054 -49.175 2.089 -8.556 1.00 89.31 C -ATOM 8444 O GLU A1054 -48.597 3.317 -5.729 1.00 89.31 O -ATOM 8445 CG GLU A1054 -50.008 1.559 -9.726 1.00 89.31 C -ATOM 8446 CD GLU A1054 -49.358 1.981 -11.042 1.00 89.31 C -ATOM 8447 OE1 GLU A1054 -50.011 2.755 -11.782 1.00 89.31 O -ATOM 8448 OE2 GLU A1054 -48.188 1.582 -11.240 1.00 89.31 O -ATOM 8449 N PRO A1055 -48.198 1.117 -5.528 1.00 91.75 N -ATOM 8450 CA PRO A1055 -47.179 1.308 -4.499 1.00 91.75 C -ATOM 8451 C PRO A1055 -45.997 2.139 -5.014 1.00 91.75 C -ATOM 8452 CB PRO A1055 -46.777 -0.106 -4.089 1.00 91.75 C -ATOM 8453 O PRO A1055 -45.406 2.899 -4.247 1.00 91.75 O -ATOM 8454 CG PRO A1055 -47.025 -0.945 -5.340 1.00 91.75 C -ATOM 8455 CD PRO A1055 -48.273 -0.285 -5.923 1.00 91.75 C -ATOM 8456 N SER A1056 -45.718 2.072 -6.322 1.00 92.90 N -ATOM 8457 CA SER A1056 -44.715 2.892 -7.005 1.00 92.90 C -ATOM 8458 C SER A1056 -44.938 4.393 -6.770 1.00 92.90 C -ATOM 8459 CB SER A1056 -44.742 2.576 -8.504 1.00 92.90 C -ATOM 8460 O SER A1056 -44.030 5.088 -6.303 1.00 92.90 O -ATOM 8461 OG SER A1056 -43.738 3.312 -9.168 1.00 92.90 O -ATOM 8462 N ALA A1057 -46.164 4.887 -6.995 1.00 93.82 N -ATOM 8463 CA ALA A1057 -46.510 6.291 -6.782 1.00 93.82 C -ATOM 8464 C ALA A1057 -46.321 6.701 -5.317 1.00 93.82 C -ATOM 8465 CB ALA A1057 -47.956 6.530 -7.230 1.00 93.82 C -ATOM 8466 O ALA A1057 -45.712 7.733 -5.029 1.00 93.82 O -ATOM 8467 N LYS A1058 -46.772 5.861 -4.378 1.00 94.46 N -ATOM 8468 CA LYS A1058 -46.593 6.087 -2.939 1.00 94.46 C -ATOM 8469 C LYS A1058 -45.116 6.180 -2.542 1.00 94.46 C -ATOM 8470 CB LYS A1058 -47.354 4.995 -2.177 1.00 94.46 C -ATOM 8471 O LYS A1058 -44.737 7.138 -1.875 1.00 94.46 O -ATOM 8472 CG LYS A1058 -47.020 4.970 -0.682 1.00 94.46 C -ATOM 8473 CD LYS A1058 -47.864 3.922 0.039 1.00 94.46 C -ATOM 8474 CE LYS A1058 -47.321 3.785 1.456 1.00 94.46 C -ATOM 8475 NZ LYS A1058 -48.147 2.859 2.239 1.00 94.46 N -ATOM 8476 N ILE A1059 -44.276 5.222 -2.936 1.00 94.76 N -ATOM 8477 CA ILE A1059 -42.847 5.195 -2.572 1.00 94.76 C -ATOM 8478 C ILE A1059 -42.122 6.430 -3.130 1.00 94.76 C -ATOM 8479 CB ILE A1059 -42.207 3.881 -3.070 1.00 94.76 C -ATOM 8480 O ILE A1059 -41.363 7.081 -2.408 1.00 94.76 O -ATOM 8481 CG1 ILE A1059 -42.797 2.648 -2.348 1.00 94.76 C -ATOM 8482 CG2 ILE A1059 -40.677 3.895 -2.886 1.00 94.76 C -ATOM 8483 CD1 ILE A1059 -42.659 1.373 -3.190 1.00 94.76 C -ATOM 8484 N ASN A1060 -42.415 6.793 -4.383 1.00 95.11 N -ATOM 8485 CA ASN A1060 -41.901 7.991 -5.045 1.00 95.11 C -ATOM 8486 C ASN A1060 -42.298 9.271 -4.274 1.00 95.11 C -ATOM 8487 CB ASN A1060 -42.404 7.929 -6.502 1.00 95.11 C -ATOM 8488 O ASN A1060 -41.428 10.029 -3.831 1.00 95.11 O -ATOM 8489 CG ASN A1060 -41.938 9.061 -7.398 1.00 95.11 C -ATOM 8490 ND2 ASN A1060 -41.950 8.850 -8.693 1.00 95.11 N -ATOM 8491 OD1 ASN A1060 -41.581 10.142 -6.958 1.00 95.11 O -ATOM 8492 N VAL A1061 -43.595 9.462 -4.001 1.00 94.66 N -ATOM 8493 CA VAL A1061 -44.113 10.610 -3.234 1.00 94.66 C -ATOM 8494 C VAL A1061 -43.510 10.682 -1.824 1.00 94.66 C -ATOM 8495 CB VAL A1061 -45.659 10.582 -3.195 1.00 94.66 C -ATOM 8496 O VAL A1061 -43.177 11.775 -1.365 1.00 94.66 O -ATOM 8497 CG1 VAL A1061 -46.267 11.593 -2.216 1.00 94.66 C -ATOM 8498 CG2 VAL A1061 -46.241 10.923 -4.573 1.00 94.66 C -ATOM 8499 N LEU A1062 -43.300 9.550 -1.141 1.00 94.55 N -ATOM 8500 CA LEU A1062 -42.679 9.522 0.190 1.00 94.55 C -ATOM 8501 C LEU A1062 -41.194 9.923 0.166 1.00 94.55 C -ATOM 8502 CB LEU A1062 -42.875 8.138 0.841 1.00 94.55 C -ATOM 8503 O LEU A1062 -40.757 10.661 1.054 1.00 94.55 O -ATOM 8504 CG LEU A1062 -44.327 7.818 1.252 1.00 94.55 C -ATOM 8505 CD1 LEU A1062 -44.410 6.371 1.743 1.00 94.55 C -ATOM 8506 CD2 LEU A1062 -44.853 8.721 2.369 1.00 94.55 C -ATOM 8507 N LEU A1063 -40.426 9.515 -0.852 1.00 94.82 N -ATOM 8508 CA LEU A1063 -39.042 9.972 -1.020 1.00 94.82 C -ATOM 8509 C LEU A1063 -38.990 11.489 -1.269 1.00 94.82 C -ATOM 8510 CB LEU A1063 -38.359 9.180 -2.155 1.00 94.82 C -ATOM 8511 O LEU A1063 -38.240 12.210 -0.605 1.00 94.82 O -ATOM 8512 CG LEU A1063 -36.868 9.542 -2.328 1.00 94.82 C -ATOM 8513 CD1 LEU A1063 -36.060 9.177 -1.079 1.00 94.82 C -ATOM 8514 CD2 LEU A1063 -36.235 8.824 -3.517 1.00 94.82 C -ATOM 8515 N GLN A1064 -39.835 11.995 -2.170 1.00 95.10 N -ATOM 8516 CA GLN A1064 -39.907 13.425 -2.475 1.00 95.10 C -ATOM 8517 C GLN A1064 -40.384 14.264 -1.278 1.00 95.10 C -ATOM 8518 CB GLN A1064 -40.819 13.643 -3.684 1.00 95.10 C -ATOM 8519 O GLN A1064 -39.845 15.348 -1.028 1.00 95.10 O -ATOM 8520 CG GLN A1064 -40.209 13.076 -4.973 1.00 95.10 C -ATOM 8521 CD GLN A1064 -40.841 13.714 -6.193 1.00 95.10 C -ATOM 8522 NE2 GLN A1064 -41.628 12.998 -6.960 1.00 95.10 N -ATOM 8523 OE1 GLN A1064 -40.659 14.900 -6.423 1.00 95.10 O -ATOM 8524 N ALA A1065 -41.335 13.761 -0.485 1.00 93.73 N -ATOM 8525 CA ALA A1065 -41.780 14.391 0.756 1.00 93.73 C -ATOM 8526 C ALA A1065 -40.644 14.490 1.791 1.00 93.73 C -ATOM 8527 CB ALA A1065 -42.978 13.601 1.303 1.00 93.73 C -ATOM 8528 O ALA A1065 -40.490 15.528 2.442 1.00 93.73 O -ATOM 8529 N PHE A1066 -39.800 13.458 1.903 1.00 93.15 N -ATOM 8530 CA PHE A1066 -38.657 13.439 2.817 1.00 93.15 C -ATOM 8531 C PHE A1066 -37.564 14.452 2.453 1.00 93.15 C -ATOM 8532 CB PHE A1066 -38.079 12.027 2.864 1.00 93.15 C -ATOM 8533 O PHE A1066 -37.080 15.145 3.358 1.00 93.15 O -ATOM 8534 CG PHE A1066 -36.789 11.900 3.652 1.00 93.15 C -ATOM 8535 CD1 PHE A1066 -35.550 11.964 2.985 1.00 93.15 C -ATOM 8536 CD2 PHE A1066 -36.828 11.625 5.032 1.00 93.15 C -ATOM 8537 CE1 PHE A1066 -34.359 11.725 3.690 1.00 93.15 C -ATOM 8538 CE2 PHE A1066 -35.634 11.378 5.734 1.00 93.15 C -ATOM 8539 CZ PHE A1066 -34.400 11.420 5.060 1.00 93.15 C -ATOM 8540 N ILE A1067 -37.201 14.557 1.165 1.00 93.82 N -ATOM 8541 CA ILE A1067 -36.232 15.545 0.643 1.00 93.82 C -ATOM 8542 C ILE A1067 -36.790 16.967 0.819 1.00 93.82 C -ATOM 8543 CB ILE A1067 -35.888 15.249 -0.841 1.00 93.82 C -ATOM 8544 O ILE A1067 -36.087 17.869 1.271 1.00 93.82 O -ATOM 8545 CG1 ILE A1067 -35.237 13.854 -1.006 1.00 93.82 C -ATOM 8546 CG2 ILE A1067 -34.936 16.321 -1.405 1.00 93.82 C -ATOM 8547 CD1 ILE A1067 -35.142 13.382 -2.464 1.00 93.82 C -ATOM 8548 N SER A1068 -38.093 17.145 0.575 1.00 90.98 N -ATOM 8549 CA SER A1068 -38.829 18.401 0.795 1.00 90.98 C -ATOM 8550 C SER A1068 -39.053 18.758 2.276 1.00 90.98 C -ATOM 8551 CB SER A1068 -40.189 18.325 0.095 1.00 90.98 C -ATOM 8552 O SER A1068 -39.612 19.813 2.572 1.00 90.98 O -ATOM 8553 OG SER A1068 -40.030 18.038 -1.276 1.00 90.98 O -ATOM 8554 N GLN A1069 -38.650 17.887 3.209 1.00 88.77 N -ATOM 8555 CA GLN A1069 -38.906 17.985 4.653 1.00 88.77 C -ATOM 8556 C GLN A1069 -40.387 18.198 5.032 1.00 88.77 C -ATOM 8557 CB GLN A1069 -37.972 19.000 5.334 1.00 88.77 C -ATOM 8558 O GLN A1069 -40.697 18.850 6.035 1.00 88.77 O -ATOM 8559 CG GLN A1069 -36.479 18.771 5.053 1.00 88.77 C -ATOM 8560 CD GLN A1069 -35.583 19.617 5.957 1.00 88.77 C -ATOM 8561 NE2 GLN A1069 -34.337 19.816 5.605 1.00 88.77 N -ATOM 8562 OE1 GLN A1069 -35.960 20.091 7.016 1.00 88.77 O -ATOM 8563 N LEU A1070 -41.313 17.634 4.253 1.00 88.08 N -ATOM 8564 CA LEU A1070 -42.733 17.643 4.592 1.00 88.08 C -ATOM 8565 C LEU A1070 -43.000 16.777 5.834 1.00 88.08 C -ATOM 8566 CB LEU A1070 -43.587 17.223 3.378 1.00 88.08 C -ATOM 8567 O LEU A1070 -42.259 15.845 6.155 1.00 88.08 O -ATOM 8568 CG LEU A1070 -43.469 18.159 2.157 1.00 88.08 C -ATOM 8569 CD1 LEU A1070 -44.355 17.658 1.019 1.00 88.08 C -ATOM 8570 CD2 LEU A1070 -43.885 19.602 2.465 1.00 88.08 C -ATOM 8571 N LYS A1071 -44.072 17.118 6.551 1.00 84.16 N -ATOM 8572 CA LYS A1071 -44.621 16.313 7.646 1.00 84.16 C -ATOM 8573 C LYS A1071 -45.815 15.526 7.122 1.00 84.16 C -ATOM 8574 CB LYS A1071 -45.031 17.196 8.830 1.00 84.16 C -ATOM 8575 O LYS A1071 -46.541 16.044 6.278 1.00 84.16 O -ATOM 8576 CG LYS A1071 -43.830 17.908 9.466 1.00 84.16 C -ATOM 8577 CD LYS A1071 -44.302 18.717 10.676 1.00 84.16 C -ATOM 8578 CE LYS A1071 -43.120 19.438 11.323 1.00 84.16 C -ATOM 8579 NZ LYS A1071 -43.567 20.199 12.514 1.00 84.16 N -ATOM 8580 N LEU A1072 -45.987 14.321 7.652 1.00 85.36 N -ATOM 8581 CA LEU A1072 -47.090 13.414 7.348 1.00 85.36 C -ATOM 8582 C LEU A1072 -47.889 13.190 8.639 1.00 85.36 C -ATOM 8583 CB LEU A1072 -46.540 12.091 6.770 1.00 85.36 C -ATOM 8584 O LEU A1072 -47.287 13.073 9.711 1.00 85.36 O -ATOM 8585 CG LEU A1072 -45.513 12.230 5.628 1.00 85.36 C -ATOM 8586 CD1 LEU A1072 -44.973 10.860 5.225 1.00 85.36 C -ATOM 8587 CD2 LEU A1072 -46.120 12.867 4.385 1.00 85.36 C -ATOM 8588 N GLU A1073 -49.214 13.151 8.554 1.00 78.51 N -ATOM 8589 CA GLU A1073 -50.113 12.985 9.704 1.00 78.51 C -ATOM 8590 C GLU A1073 -50.348 11.503 10.038 1.00 78.51 C -ATOM 8591 CB GLU A1073 -51.447 13.703 9.428 1.00 78.51 C -ATOM 8592 O GLU A1073 -50.392 11.131 11.221 1.00 78.51 O -ATOM 8593 CG GLU A1073 -51.335 15.240 9.371 1.00 78.51 C -ATOM 8594 CD GLU A1073 -50.890 15.889 10.695 1.00 78.51 C -ATOM 8595 OE1 GLU A1073 -50.268 16.978 10.636 1.00 78.51 O -ATOM 8596 OE2 GLU A1073 -51.182 15.319 11.775 1.00 78.51 O -ATOM 8597 N GLY A1074 -50.458 10.650 9.011 1.00 76.68 N -ATOM 8598 CA GLY A1074 -50.614 9.203 9.159 1.00 76.68 C -ATOM 8599 C GLY A1074 -49.358 8.506 9.702 1.00 76.68 C -ATOM 8600 O GLY A1074 -48.268 8.600 9.131 1.00 76.68 O -ATOM 8601 N PHE A1075 -49.503 7.734 10.784 1.00 78.19 N -ATOM 8602 CA PHE A1075 -48.395 6.986 11.398 1.00 78.19 C -ATOM 8603 C PHE A1075 -47.775 5.953 10.448 1.00 78.19 C -ATOM 8604 CB PHE A1075 -48.898 6.298 12.674 1.00 78.19 C -ATOM 8605 O PHE A1075 -46.551 5.839 10.390 1.00 78.19 O -ATOM 8606 CG PHE A1075 -47.922 5.336 13.331 1.00 78.19 C -ATOM 8607 CD1 PHE A1075 -48.125 3.946 13.225 1.00 78.19 C -ATOM 8608 CD2 PHE A1075 -46.810 5.825 14.044 1.00 78.19 C -ATOM 8609 CE1 PHE A1075 -47.229 3.051 13.836 1.00 78.19 C -ATOM 8610 CE2 PHE A1075 -45.911 4.927 14.651 1.00 78.19 C -ATOM 8611 CZ PHE A1075 -46.123 3.540 14.551 1.00 78.19 C -ATOM 8612 N ALA A1076 -48.603 5.229 9.689 1.00 81.95 N -ATOM 8613 CA ALA A1076 -48.127 4.209 8.758 1.00 81.95 C -ATOM 8614 C ALA A1076 -47.364 4.832 7.571 1.00 81.95 C -ATOM 8615 CB ALA A1076 -49.316 3.336 8.344 1.00 81.95 C -ATOM 8616 O ALA A1076 -46.284 4.352 7.237 1.00 81.95 O -ATOM 8617 N LEU A1077 -47.829 5.969 7.028 1.00 86.76 N -ATOM 8618 CA LEU A1077 -47.069 6.760 6.048 1.00 86.76 C -ATOM 8619 C LEU A1077 -45.731 7.264 6.612 1.00 86.76 C -ATOM 8620 CB LEU A1077 -47.883 7.977 5.567 1.00 86.76 C -ATOM 8621 O LEU A1077 -44.719 7.207 5.919 1.00 86.76 O -ATOM 8622 CG LEU A1077 -49.048 7.738 4.592 1.00 86.76 C -ATOM 8623 CD1 LEU A1077 -49.576 9.115 4.178 1.00 86.76 C -ATOM 8624 CD2 LEU A1077 -48.617 6.990 3.329 1.00 86.76 C -ATOM 8625 N MET A1078 -45.685 7.734 7.867 1.00 85.67 N -ATOM 8626 CA MET A1078 -44.417 8.121 8.504 1.00 85.67 C -ATOM 8627 C MET A1078 -43.453 6.941 8.674 1.00 85.67 C -ATOM 8628 CB MET A1078 -44.651 8.771 9.877 1.00 85.67 C -ATOM 8629 O MET A1078 -42.248 7.118 8.497 1.00 85.67 O -ATOM 8630 CG MET A1078 -44.985 10.259 9.782 1.00 85.67 C -ATOM 8631 SD MET A1078 -44.794 11.140 11.357 1.00 85.67 S -ATOM 8632 CE MET A1078 -46.391 10.713 12.101 1.00 85.67 C -ATOM 8633 N ALA A1079 -43.956 5.756 9.024 1.00 84.81 N -ATOM 8634 CA ALA A1079 -43.140 4.553 9.163 1.00 84.81 C -ATOM 8635 C ALA A1079 -42.598 4.078 7.801 1.00 84.81 C -ATOM 8636 CB ALA A1079 -43.977 3.489 9.879 1.00 84.81 C -ATOM 8637 O ALA A1079 -41.401 3.812 7.683 1.00 84.81 O -ATOM 8638 N ASP A1080 -43.443 4.077 6.765 1.00 90.05 N -ATOM 8639 CA ASP A1080 -43.049 3.770 5.386 1.00 90.05 C -ATOM 8640 C ASP A1080 -42.019 4.779 4.863 1.00 90.05 C -ATOM 8641 CB ASP A1080 -44.282 3.733 4.466 1.00 90.05 C -ATOM 8642 O ASP A1080 -40.983 4.375 4.342 1.00 90.05 O -ATOM 8643 CG ASP A1080 -45.235 2.572 4.755 1.00 90.05 C -ATOM 8644 OD1 ASP A1080 -44.814 1.572 5.371 1.00 90.05 O -ATOM 8645 OD2 ASP A1080 -46.419 2.658 4.351 1.00 90.05 O -ATOM 8646 N MET A1081 -42.229 6.086 5.075 1.00 91.11 N -ATOM 8647 CA MET A1081 -41.259 7.125 4.702 1.00 91.11 C -ATOM 8648 C MET A1081 -39.889 6.877 5.341 1.00 91.11 C -ATOM 8649 CB MET A1081 -41.770 8.515 5.122 1.00 91.11 C -ATOM 8650 O MET A1081 -38.867 7.012 4.671 1.00 91.11 O -ATOM 8651 CG MET A1081 -40.855 9.641 4.612 1.00 91.11 C -ATOM 8652 SD MET A1081 -41.350 11.342 5.025 1.00 91.11 S -ATOM 8653 CE MET A1081 -41.432 11.271 6.833 1.00 91.11 C -ATOM 8654 N VAL A1082 -39.843 6.515 6.628 1.00 87.66 N -ATOM 8655 CA VAL A1082 -38.582 6.211 7.325 1.00 87.66 C -ATOM 8656 C VAL A1082 -37.891 4.983 6.725 1.00 87.66 C -ATOM 8657 CB VAL A1082 -38.810 6.079 8.844 1.00 87.66 C -ATOM 8658 O VAL A1082 -36.690 5.049 6.479 1.00 87.66 O -ATOM 8659 CG1 VAL A1082 -37.602 5.504 9.598 1.00 87.66 C -ATOM 8660 CG2 VAL A1082 -39.080 7.464 9.454 1.00 87.66 C -ATOM 8661 N TYR A1083 -38.614 3.903 6.426 1.00 89.89 N -ATOM 8662 CA TYR A1083 -38.030 2.699 5.818 1.00 89.89 C -ATOM 8663 C TYR A1083 -37.543 2.925 4.376 1.00 89.89 C -ATOM 8664 CB TYR A1083 -39.066 1.577 5.878 1.00 89.89 C -ATOM 8665 O TYR A1083 -36.413 2.560 4.032 1.00 89.89 O -ATOM 8666 CG TYR A1083 -38.579 0.272 5.284 1.00 89.89 C -ATOM 8667 CD1 TYR A1083 -39.041 -0.149 4.021 1.00 89.89 C -ATOM 8668 CD2 TYR A1083 -37.657 -0.520 5.995 1.00 89.89 C -ATOM 8669 CE1 TYR A1083 -38.578 -1.360 3.472 1.00 89.89 C -ATOM 8670 CE2 TYR A1083 -37.200 -1.736 5.450 1.00 89.89 C -ATOM 8671 OH TYR A1083 -37.230 -3.332 3.656 1.00 89.89 O -ATOM 8672 CZ TYR A1083 -37.659 -2.158 4.185 1.00 89.89 C -ATOM 8673 N VAL A1084 -38.358 3.600 3.554 1.00 92.64 N -ATOM 8674 CA VAL A1084 -38.008 4.001 2.181 1.00 92.64 C -ATOM 8675 C VAL A1084 -36.731 4.834 2.186 1.00 92.64 C -ATOM 8676 CB VAL A1084 -39.177 4.762 1.512 1.00 92.64 C -ATOM 8677 O VAL A1084 -35.813 4.558 1.422 1.00 92.64 O -ATOM 8678 CG1 VAL A1084 -38.790 5.461 0.201 1.00 92.64 C -ATOM 8679 CG2 VAL A1084 -40.322 3.794 1.181 1.00 92.64 C -ATOM 8680 N THR A1085 -36.623 5.815 3.084 1.00 90.04 N -ATOM 8681 CA THR A1085 -35.504 6.779 3.096 1.00 90.04 C -ATOM 8682 C THR A1085 -34.230 6.233 3.735 1.00 90.04 C -ATOM 8683 CB THR A1085 -35.913 8.110 3.734 1.00 90.04 C -ATOM 8684 O THR A1085 -33.139 6.531 3.251 1.00 90.04 O -ATOM 8685 CG2 THR A1085 -37.019 8.765 2.903 1.00 90.04 C -ATOM 8686 OG1 THR A1085 -36.397 7.940 5.044 1.00 90.04 O -ATOM 8687 N GLN A1086 -34.342 5.356 4.738 1.00 85.68 N -ATOM 8688 CA GLN A1086 -33.209 4.574 5.249 1.00 85.68 C -ATOM 8689 C GLN A1086 -32.632 3.635 4.180 1.00 85.68 C -ATOM 8690 CB GLN A1086 -33.657 3.761 6.472 1.00 85.68 C -ATOM 8691 O GLN A1086 -31.422 3.414 4.142 1.00 85.68 O -ATOM 8692 CG GLN A1086 -33.770 4.639 7.726 1.00 85.68 C -ATOM 8693 CD GLN A1086 -34.337 3.897 8.934 1.00 85.68 C -ATOM 8694 NE2 GLN A1086 -34.262 4.479 10.111 1.00 85.68 N -ATOM 8695 OE1 GLN A1086 -34.845 2.793 8.882 1.00 85.68 O -ATOM 8696 N SER A1087 -33.475 3.113 3.284 1.00 90.50 N -ATOM 8697 CA SER A1087 -33.028 2.275 2.167 1.00 90.50 C -ATOM 8698 C SER A1087 -32.562 3.089 0.955 1.00 90.50 C -ATOM 8699 CB SER A1087 -34.106 1.245 1.818 1.00 90.50 C -ATOM 8700 O SER A1087 -31.601 2.696 0.296 1.00 90.50 O -ATOM 8701 OG SER A1087 -34.380 0.454 2.968 1.00 90.50 O -ATOM 8702 N ALA A1088 -33.141 4.266 0.704 1.00 92.55 N -ATOM 8703 CA ALA A1088 -32.788 5.137 -0.419 1.00 92.55 C -ATOM 8704 C ALA A1088 -31.295 5.493 -0.469 1.00 92.55 C -ATOM 8705 CB ALA A1088 -33.664 6.395 -0.367 1.00 92.55 C -ATOM 8706 O ALA A1088 -30.704 5.489 -1.546 1.00 92.55 O -ATOM 8707 N GLY A1089 -30.662 5.710 0.690 1.00 88.27 N -ATOM 8708 CA GLY A1089 -29.229 6.008 0.772 1.00 88.27 C -ATOM 8709 C GLY A1089 -28.307 4.887 0.267 1.00 88.27 C -ATOM 8710 O GLY A1089 -27.240 5.191 -0.259 1.00 88.27 O -ATOM 8711 N ARG A1090 -28.701 3.606 0.380 1.00 90.82 N -ATOM 8712 CA ARG A1090 -27.926 2.480 -0.187 1.00 90.82 C -ATOM 8713 C ARG A1090 -28.342 2.165 -1.625 1.00 90.82 C -ATOM 8714 CB ARG A1090 -27.908 1.252 0.753 1.00 90.82 C -ATOM 8715 O ARG A1090 -27.481 1.984 -2.479 1.00 90.82 O -ATOM 8716 CG ARG A1090 -29.194 0.405 0.826 1.00 90.82 C -ATOM 8717 CD ARG A1090 -29.081 -0.736 1.851 1.00 90.82 C -ATOM 8718 NE ARG A1090 -30.231 -1.657 1.785 1.00 90.82 N -ATOM 8719 NH1 ARG A1090 -31.643 -0.591 3.258 1.00 90.82 N -ATOM 8720 NH2 ARG A1090 -32.376 -2.343 2.124 1.00 90.82 N -ATOM 8721 CZ ARG A1090 -31.400 -1.531 2.390 1.00 90.82 C -ATOM 8722 N LEU A1091 -29.648 2.198 -1.894 1.00 94.86 N -ATOM 8723 CA LEU A1091 -30.247 1.893 -3.194 1.00 94.86 C -ATOM 8724 C LEU A1091 -29.801 2.879 -4.282 1.00 94.86 C -ATOM 8725 CB LEU A1091 -31.779 1.865 -3.024 1.00 94.86 C -ATOM 8726 O LEU A1091 -29.245 2.459 -5.292 1.00 94.86 O -ATOM 8727 CG LEU A1091 -32.303 0.659 -2.216 1.00 94.86 C -ATOM 8728 CD1 LEU A1091 -33.778 0.854 -1.878 1.00 94.86 C -ATOM 8729 CD2 LEU A1091 -32.178 -0.662 -2.967 1.00 94.86 C -ATOM 8730 N MET A1092 -29.944 4.188 -4.048 1.00 94.82 N -ATOM 8731 CA MET A1092 -29.552 5.208 -5.028 1.00 94.82 C -ATOM 8732 C MET A1092 -28.033 5.244 -5.257 1.00 94.82 C -ATOM 8733 CB MET A1092 -30.091 6.576 -4.578 1.00 94.82 C -ATOM 8734 O MET A1092 -27.578 5.534 -6.360 1.00 94.82 O -ATOM 8735 CG MET A1092 -30.050 7.629 -5.694 1.00 94.82 C -ATOM 8736 SD MET A1092 -30.979 7.246 -7.201 1.00 94.82 S -ATOM 8737 CE MET A1092 -32.643 6.960 -6.544 1.00 94.82 C -ATOM 8738 N ARG A1093 -27.232 4.886 -4.242 1.00 91.81 N -ATOM 8739 CA ARG A1093 -25.768 4.853 -4.362 1.00 91.81 C -ATOM 8740 C ARG A1093 -25.259 3.669 -5.189 1.00 91.81 C -ATOM 8741 CB ARG A1093 -25.125 4.918 -2.968 1.00 91.81 C -ATOM 8742 O ARG A1093 -24.230 3.797 -5.845 1.00 91.81 O -ATOM 8743 CG ARG A1093 -23.702 5.498 -3.031 1.00 91.81 C -ATOM 8744 CD ARG A1093 -23.754 7.013 -3.282 1.00 91.81 C -ATOM 8745 NE ARG A1093 -22.722 7.468 -4.227 1.00 91.81 N -ATOM 8746 NH1 ARG A1093 -21.650 8.994 -2.876 1.00 91.81 N -ATOM 8747 NH2 ARG A1093 -20.940 8.674 -4.933 1.00 91.81 N -ATOM 8748 CZ ARG A1093 -21.790 8.373 -4.009 1.00 91.81 C -ATOM 8749 N ALA A1094 -25.995 2.561 -5.205 1.00 93.11 N -ATOM 8750 CA ALA A1094 -25.750 1.469 -6.139 1.00 93.11 C -ATOM 8751 C ALA A1094 -26.207 1.802 -7.560 1.00 93.11 C -ATOM 8752 CB ALA A1094 -26.470 0.235 -5.632 1.00 93.11 C -ATOM 8753 O ALA A1094 -25.472 1.499 -8.491 1.00 93.11 O -ATOM 8754 N ILE A1095 -27.358 2.470 -7.737 1.00 96.29 N -ATOM 8755 CA ILE A1095 -27.761 2.991 -9.055 1.00 96.29 C -ATOM 8756 C ILE A1095 -26.644 3.895 -9.605 1.00 96.29 C -ATOM 8757 CB ILE A1095 -29.132 3.712 -9.002 1.00 96.29 C -ATOM 8758 O ILE A1095 -26.208 3.683 -10.731 1.00 96.29 O -ATOM 8759 CG1 ILE A1095 -30.271 2.741 -8.612 1.00 96.29 C -ATOM 8760 CG2 ILE A1095 -29.450 4.340 -10.370 1.00 96.29 C -ATOM 8761 CD1 ILE A1095 -31.617 3.429 -8.334 1.00 96.29 C -ATOM 8762 N PHE A1096 -26.114 4.812 -8.784 1.00 95.18 N -ATOM 8763 CA PHE A1096 -24.945 5.634 -9.115 1.00 95.18 C -ATOM 8764 C PHE A1096 -23.721 4.802 -9.549 1.00 95.18 C -ATOM 8765 CB PHE A1096 -24.616 6.565 -7.937 1.00 95.18 C -ATOM 8766 O PHE A1096 -23.184 5.064 -10.620 1.00 95.18 O -ATOM 8767 CG PHE A1096 -23.252 7.224 -8.034 1.00 95.18 C -ATOM 8768 CD1 PHE A1096 -22.130 6.615 -7.435 1.00 95.18 C -ATOM 8769 CD2 PHE A1096 -23.085 8.390 -8.802 1.00 95.18 C -ATOM 8770 CE1 PHE A1096 -20.850 7.176 -7.598 1.00 95.18 C -ATOM 8771 CE2 PHE A1096 -21.808 8.960 -8.944 1.00 95.18 C -ATOM 8772 CZ PHE A1096 -20.693 8.364 -8.332 1.00 95.18 C -ATOM 8773 N GLU A1097 -23.278 3.791 -8.782 1.00 90.77 N -ATOM 8774 CA GLU A1097 -22.129 2.968 -9.213 1.00 90.77 C -ATOM 8775 C GLU A1097 -22.430 2.137 -10.477 1.00 90.77 C -ATOM 8776 CB GLU A1097 -21.546 2.083 -8.079 1.00 90.77 C -ATOM 8777 O GLU A1097 -21.519 1.917 -11.268 1.00 90.77 O -ATOM 8778 CG GLU A1097 -20.417 2.788 -7.293 1.00 90.77 C -ATOM 8779 CD GLU A1097 -19.539 1.851 -6.425 1.00 90.77 C -ATOM 8780 OE1 GLU A1097 -19.249 2.211 -5.262 1.00 90.77 O -ATOM 8781 OE2 GLU A1097 -19.094 0.777 -6.898 1.00 90.77 O -ATOM 8782 N ILE A1098 -23.676 1.719 -10.734 1.00 93.51 N -ATOM 8783 CA ILE A1098 -24.035 1.034 -11.991 1.00 93.51 C -ATOM 8784 C ILE A1098 -23.871 1.987 -13.183 1.00 93.51 C -ATOM 8785 CB ILE A1098 -25.459 0.419 -11.927 1.00 93.51 C -ATOM 8786 O ILE A1098 -23.215 1.632 -14.161 1.00 93.51 O -ATOM 8787 CG1 ILE A1098 -25.501 -0.745 -10.910 1.00 93.51 C -ATOM 8788 CG2 ILE A1098 -25.912 -0.100 -13.309 1.00 93.51 C -ATOM 8789 CD1 ILE A1098 -26.913 -1.214 -10.531 1.00 93.51 C -ATOM 8790 N VAL A1099 -24.434 3.198 -13.112 1.00 94.93 N -ATOM 8791 CA VAL A1099 -24.431 4.137 -14.252 1.00 94.93 C -ATOM 8792 C VAL A1099 -23.071 4.811 -14.463 1.00 94.93 C -ATOM 8793 CB VAL A1099 -25.588 5.152 -14.179 1.00 94.93 C -ATOM 8794 O VAL A1099 -22.696 5.049 -15.609 1.00 94.93 O -ATOM 8795 CG1 VAL A1099 -26.936 4.422 -14.069 1.00 94.93 C -ATOM 8796 CG2 VAL A1099 -25.467 6.142 -13.020 1.00 94.93 C -ATOM 8797 N LEU A1100 -22.289 5.010 -13.393 1.00 92.90 N -ATOM 8798 CA LEU A1100 -20.892 5.452 -13.462 1.00 92.90 C -ATOM 8799 C LEU A1100 -20.008 4.415 -14.166 1.00 92.90 C -ATOM 8800 CB LEU A1100 -20.383 5.720 -12.032 1.00 92.90 C -ATOM 8801 O LEU A1100 -19.235 4.770 -15.052 1.00 92.90 O -ATOM 8802 CG LEU A1100 -18.890 6.098 -11.941 1.00 92.90 C -ATOM 8803 CD1 LEU A1100 -18.574 7.407 -12.663 1.00 92.90 C -ATOM 8804 CD2 LEU A1100 -18.490 6.240 -10.476 1.00 92.90 C -ATOM 8805 N ASN A1101 -20.134 3.131 -13.804 1.00 87.64 N -ATOM 8806 CA ASN A1101 -19.360 2.056 -14.435 1.00 87.64 C -ATOM 8807 C ASN A1101 -19.798 1.786 -15.887 1.00 87.64 C -ATOM 8808 CB ASN A1101 -19.434 0.782 -13.576 1.00 87.64 C -ATOM 8809 O ASN A1101 -18.972 1.358 -16.687 1.00 87.64 O -ATOM 8810 CG ASN A1101 -18.567 0.842 -12.329 1.00 87.64 C -ATOM 8811 ND2 ASN A1101 -19.114 0.555 -11.176 1.00 87.64 N -ATOM 8812 OD1 ASN A1101 -17.381 1.114 -12.364 1.00 87.64 O -ATOM 8813 N ARG A1102 -21.058 2.074 -16.252 1.00 89.99 N -ATOM 8814 CA ARG A1102 -21.519 2.103 -17.656 1.00 89.99 C -ATOM 8815 C ARG A1102 -21.122 3.383 -18.414 1.00 89.99 C -ATOM 8816 CB ARG A1102 -23.038 1.862 -17.738 1.00 89.99 C -ATOM 8817 O ARG A1102 -21.326 3.453 -19.619 1.00 89.99 O -ATOM 8818 CG ARG A1102 -23.459 0.423 -17.392 1.00 89.99 C -ATOM 8819 CD ARG A1102 -24.958 0.240 -17.675 1.00 89.99 C -ATOM 8820 NE ARG A1102 -25.435 -1.137 -17.416 1.00 89.99 N -ATOM 8821 NH1 ARG A1102 -27.662 -0.759 -17.853 1.00 89.99 N -ATOM 8822 NH2 ARG A1102 -27.013 -2.800 -17.330 1.00 89.99 N -ATOM 8823 CZ ARG A1102 -26.687 -1.559 -17.536 1.00 89.99 C -ATOM 8824 N GLY A1103 -20.551 4.379 -17.733 1.00 90.78 N -ATOM 8825 CA GLY A1103 -20.056 5.615 -18.339 1.00 90.78 C -ATOM 8826 C GLY A1103 -21.138 6.625 -18.735 1.00 90.78 C -ATOM 8827 O GLY A1103 -20.896 7.445 -19.611 1.00 90.78 O -ATOM 8828 N TRP A1104 -22.328 6.592 -18.131 1.00 95.46 N -ATOM 8829 CA TRP A1104 -23.457 7.443 -18.537 1.00 95.46 C -ATOM 8830 C TRP A1104 -23.471 8.762 -17.753 1.00 95.46 C -ATOM 8831 CB TRP A1104 -24.760 6.649 -18.366 1.00 95.46 C -ATOM 8832 O TRP A1104 -23.972 8.810 -16.626 1.00 95.46 O -ATOM 8833 CG TRP A1104 -24.867 5.358 -19.125 1.00 95.46 C -ATOM 8834 CD1 TRP A1104 -24.116 4.982 -20.188 1.00 95.46 C -ATOM 8835 CD2 TRP A1104 -25.827 4.277 -18.928 1.00 95.46 C -ATOM 8836 CE2 TRP A1104 -25.623 3.296 -19.943 1.00 95.46 C -ATOM 8837 CE3 TRP A1104 -26.888 4.057 -18.025 1.00 95.46 C -ATOM 8838 NE1 TRP A1104 -24.534 3.751 -20.648 1.00 95.46 N -ATOM 8839 CH2 TRP A1104 -27.567 2.052 -19.243 1.00 95.46 C -ATOM 8840 CZ2 TRP A1104 -26.481 2.204 -20.115 1.00 95.46 C -ATOM 8841 CZ3 TRP A1104 -27.745 2.951 -18.175 1.00 95.46 C -ATOM 8842 N ALA A1105 -22.930 9.837 -18.327 1.00 93.96 N -ATOM 8843 CA ALA A1105 -22.670 11.110 -17.645 1.00 93.96 C -ATOM 8844 C ALA A1105 -23.941 11.757 -17.074 1.00 93.96 C -ATOM 8845 CB ALA A1105 -21.946 12.036 -18.626 1.00 93.96 C -ATOM 8846 O ALA A1105 -24.057 11.941 -15.859 1.00 93.96 O -ATOM 8847 N GLN A1106 -24.949 11.998 -17.921 1.00 94.04 N -ATOM 8848 CA GLN A1106 -26.218 12.616 -17.510 1.00 94.04 C -ATOM 8849 C GLN A1106 -26.920 11.873 -16.366 1.00 94.04 C -ATOM 8850 CB GLN A1106 -27.188 12.676 -18.706 1.00 94.04 C -ATOM 8851 O GLN A1106 -27.531 12.503 -15.504 1.00 94.04 O -ATOM 8852 CG GLN A1106 -26.801 13.702 -19.776 1.00 94.04 C -ATOM 8853 CD GLN A1106 -26.707 15.114 -19.206 1.00 94.04 C -ATOM 8854 NE2 GLN A1106 -25.608 15.799 -19.408 1.00 94.04 N -ATOM 8855 OE1 GLN A1106 -27.615 15.588 -18.535 1.00 94.04 O -ATOM 8856 N LEU A1107 -26.883 10.536 -16.349 1.00 95.17 N -ATOM 8857 CA LEU A1107 -27.536 9.754 -15.296 1.00 95.17 C -ATOM 8858 C LEU A1107 -26.648 9.597 -14.053 1.00 95.17 C -ATOM 8859 CB LEU A1107 -28.041 8.426 -15.883 1.00 95.17 C -ATOM 8860 O LEU A1107 -27.167 9.548 -12.936 1.00 95.17 O -ATOM 8861 CG LEU A1107 -29.025 7.666 -14.970 1.00 95.17 C -ATOM 8862 CD1 LEU A1107 -30.260 8.485 -14.572 1.00 95.17 C -ATOM 8863 CD2 LEU A1107 -29.532 6.431 -15.708 1.00 95.17 C -ATOM 8864 N THR A1108 -25.325 9.601 -14.219 1.00 95.57 N -ATOM 8865 CA THR A1108 -24.352 9.668 -13.118 1.00 95.57 C -ATOM 8866 C THR A1108 -24.533 10.947 -12.306 1.00 95.57 C -ATOM 8867 CB THR A1108 -22.918 9.566 -13.654 1.00 95.57 C -ATOM 8868 O THR A1108 -24.611 10.868 -11.080 1.00 95.57 O -ATOM 8869 CG2 THR A1108 -21.850 9.652 -12.566 1.00 95.57 C -ATOM 8870 OG1 THR A1108 -22.754 8.310 -14.266 1.00 95.57 O -ATOM 8871 N ASP A1109 -24.696 12.105 -12.953 1.00 94.48 N -ATOM 8872 CA ASP A1109 -24.970 13.354 -12.236 1.00 94.48 C -ATOM 8873 C ASP A1109 -26.311 13.306 -11.485 1.00 94.48 C -ATOM 8874 CB ASP A1109 -24.917 14.564 -13.172 1.00 94.48 C -ATOM 8875 O ASP A1109 -26.338 13.454 -10.260 1.00 94.48 O -ATOM 8876 CG ASP A1109 -25.140 15.803 -12.308 1.00 94.48 C -ATOM 8877 OD1 ASP A1109 -24.160 16.209 -11.648 1.00 94.48 O -ATOM 8878 OD2 ASP A1109 -26.317 16.202 -12.141 1.00 94.48 O -ATOM 8879 N LYS A1110 -27.418 13.004 -12.185 1.00 95.06 N -ATOM 8880 CA LYS A1110 -28.768 12.915 -11.588 1.00 95.06 C -ATOM 8881 C LYS A1110 -28.790 11.993 -10.364 1.00 95.06 C -ATOM 8882 CB LYS A1110 -29.774 12.400 -12.634 1.00 95.06 C -ATOM 8883 O LYS A1110 -29.373 12.333 -9.335 1.00 95.06 O -ATOM 8884 CG LYS A1110 -30.052 13.378 -13.791 1.00 95.06 C -ATOM 8885 CD LYS A1110 -30.679 12.628 -14.981 1.00 95.06 C -ATOM 8886 CE LYS A1110 -30.587 13.435 -16.281 1.00 95.06 C -ATOM 8887 NZ LYS A1110 -30.777 12.559 -17.469 1.00 95.06 N -ATOM 8888 N THR A1111 -28.137 10.831 -10.447 1.00 96.25 N -ATOM 8889 CA THR A1111 -28.092 9.841 -9.355 1.00 96.25 C -ATOM 8890 C THR A1111 -27.180 10.273 -8.206 1.00 96.25 C -ATOM 8891 CB THR A1111 -27.683 8.448 -9.854 1.00 96.25 C -ATOM 8892 O THR A1111 -27.566 10.120 -7.043 1.00 96.25 O -ATOM 8893 CG2 THR A1111 -28.708 7.844 -10.810 1.00 96.25 C -ATOM 8894 OG1 THR A1111 -26.450 8.484 -10.518 1.00 96.25 O -ATOM 8895 N LEU A1112 -26.019 10.877 -8.487 1.00 94.90 N -ATOM 8896 CA LEU A1112 -25.129 11.452 -7.473 1.00 94.90 C -ATOM 8897 C LEU A1112 -25.812 12.600 -6.721 1.00 94.90 C -ATOM 8898 CB LEU A1112 -23.837 11.938 -8.157 1.00 94.90 C -ATOM 8899 O LEU A1112 -25.814 12.634 -5.487 1.00 94.90 O -ATOM 8900 CG LEU A1112 -22.791 12.552 -7.211 1.00 94.90 C -ATOM 8901 CD1 LEU A1112 -22.397 11.619 -6.062 1.00 94.90 C -ATOM 8902 CD2 LEU A1112 -21.521 12.907 -7.981 1.00 94.90 C -ATOM 8903 N ASN A1113 -26.443 13.516 -7.451 1.00 95.11 N -ATOM 8904 CA ASN A1113 -27.178 14.627 -6.869 1.00 95.11 C -ATOM 8905 C ASN A1113 -28.410 14.144 -6.097 1.00 95.11 C -ATOM 8906 CB ASN A1113 -27.435 15.693 -7.949 1.00 95.11 C -ATOM 8907 O ASN A1113 -28.634 14.623 -4.985 1.00 95.11 O -ATOM 8908 CG ASN A1113 -26.175 16.512 -8.225 1.00 95.11 C -ATOM 8909 ND2 ASN A1113 -25.926 16.889 -9.452 1.00 95.11 N -ATOM 8910 OD1 ASN A1113 -25.413 16.818 -7.307 1.00 95.11 O -ATOM 8911 N LEU A1114 -29.132 13.117 -6.557 1.00 94.90 N -ATOM 8912 CA LEU A1114 -30.209 12.506 -5.773 1.00 94.90 C -ATOM 8913 C LEU A1114 -29.694 11.853 -4.474 1.00 94.90 C -ATOM 8914 CB LEU A1114 -31.029 11.572 -6.681 1.00 94.90 C -ATOM 8915 O LEU A1114 -30.295 12.063 -3.419 1.00 94.90 O -ATOM 8916 CG LEU A1114 -32.298 10.961 -6.056 1.00 94.90 C -ATOM 8917 CD1 LEU A1114 -33.197 11.974 -5.340 1.00 94.90 C -ATOM 8918 CD2 LEU A1114 -33.140 10.320 -7.159 1.00 94.90 C -ATOM 8919 N CYS A1115 -28.537 11.178 -4.483 1.00 93.66 N -ATOM 8920 CA CYS A1115 -27.894 10.683 -3.254 1.00 93.66 C -ATOM 8921 C CYS A1115 -27.617 11.810 -2.244 1.00 93.66 C -ATOM 8922 CB CYS A1115 -26.577 9.967 -3.584 1.00 93.66 C -ATOM 8923 O CYS A1115 -27.932 11.682 -1.057 1.00 93.66 O -ATOM 8924 SG CYS A1115 -26.902 8.432 -4.476 1.00 93.66 S -ATOM 8925 N LYS A1116 -27.070 12.938 -2.712 1.00 93.63 N -ATOM 8926 CA LYS A1116 -26.801 14.118 -1.877 1.00 93.63 C -ATOM 8927 C LYS A1116 -28.085 14.781 -1.373 1.00 93.63 C -ATOM 8928 CB LYS A1116 -26.001 15.135 -2.687 1.00 93.63 C -ATOM 8929 O LYS A1116 -28.134 15.195 -0.216 1.00 93.63 O -ATOM 8930 CG LYS A1116 -24.593 14.693 -3.102 1.00 93.63 C -ATOM 8931 CD LYS A1116 -24.143 15.686 -4.173 1.00 93.63 C -ATOM 8932 CE LYS A1116 -22.738 15.415 -4.667 1.00 93.63 C -ATOM 8933 NZ LYS A1116 -22.317 16.475 -5.610 1.00 93.63 N -ATOM 8934 N MET A1117 -29.128 14.871 -2.201 1.00 95.11 N -ATOM 8935 CA MET A1117 -30.430 15.432 -1.814 1.00 95.11 C -ATOM 8936 C MET A1117 -31.114 14.590 -0.725 1.00 95.11 C -ATOM 8937 CB MET A1117 -31.342 15.582 -3.046 1.00 95.11 C -ATOM 8938 O MET A1117 -31.724 15.151 0.190 1.00 95.11 O -ATOM 8939 CG MET A1117 -30.894 16.724 -3.969 1.00 95.11 C -ATOM 8940 SD MET A1117 -32.067 17.189 -5.271 1.00 95.11 S -ATOM 8941 CE MET A1117 -32.028 15.731 -6.351 1.00 95.11 C -ATOM 8942 N ILE A1118 -30.946 13.263 -0.767 1.00 93.07 N -ATOM 8943 CA ILE A1118 -31.384 12.330 0.281 1.00 93.07 C -ATOM 8944 C ILE A1118 -30.611 12.576 1.587 1.00 93.07 C -ATOM 8945 CB ILE A1118 -31.273 10.868 -0.224 1.00 93.07 C -ATOM 8946 O ILE A1118 -31.236 12.834 2.615 1.00 93.07 O -ATOM 8947 CG1 ILE A1118 -32.295 10.615 -1.357 1.00 93.07 C -ATOM 8948 CG2 ILE A1118 -31.508 9.850 0.912 1.00 93.07 C -ATOM 8949 CD1 ILE A1118 -31.963 9.393 -2.227 1.00 93.07 C -ATOM 8950 N ASP A1119 -29.274 12.565 1.561 1.00 89.33 N -ATOM 8951 CA ASP A1119 -28.432 12.767 2.756 1.00 89.33 C -ATOM 8952 C ASP A1119 -28.630 14.156 3.397 1.00 89.33 C -ATOM 8953 CB ASP A1119 -26.962 12.549 2.365 1.00 89.33 C -ATOM 8954 O ASP A1119 -28.926 14.294 4.588 1.00 89.33 O -ATOM 8955 CG ASP A1119 -26.016 12.880 3.522 1.00 89.33 C -ATOM 8956 OD1 ASP A1119 -26.009 12.124 4.513 1.00 89.33 O -ATOM 8957 OD2 ASP A1119 -25.327 13.925 3.429 1.00 89.33 O -ATOM 8958 N LYS A1120 -28.540 15.219 2.591 1.00 90.37 N -ATOM 8959 CA LYS A1120 -28.661 16.605 3.062 1.00 90.37 C -ATOM 8960 C LYS A1120 -30.108 17.029 3.327 1.00 90.37 C -ATOM 8961 CB LYS A1120 -27.928 17.548 2.087 1.00 90.37 C -ATOM 8962 O LYS A1120 -30.313 18.057 3.986 1.00 90.37 O -ATOM 8963 CG LYS A1120 -26.421 17.249 1.931 1.00 90.37 C -ATOM 8964 CD LYS A1120 -25.653 17.363 3.260 1.00 90.37 C -ATOM 8965 CE LYS A1120 -24.130 17.287 3.103 1.00 90.37 C -ATOM 8966 NZ LYS A1120 -23.679 15.917 2.788 1.00 90.37 N -ATOM 8967 N ARG A1121 -31.097 16.232 2.899 1.00 92.20 N -ATOM 8968 CA ARG A1121 -32.546 16.475 3.030 1.00 92.20 C -ATOM 8969 C ARG A1121 -32.965 17.845 2.494 1.00 92.20 C -ATOM 8970 CB ARG A1121 -33.024 16.221 4.466 1.00 92.20 C -ATOM 8971 O ARG A1121 -33.544 18.656 3.219 1.00 92.20 O -ATOM 8972 CG ARG A1121 -32.699 14.803 4.961 1.00 92.20 C -ATOM 8973 CD ARG A1121 -33.463 14.487 6.250 1.00 92.20 C -ATOM 8974 NE ARG A1121 -34.912 14.471 5.978 1.00 92.20 N -ATOM 8975 NH1 ARG A1121 -35.724 15.080 8.033 1.00 92.20 N -ATOM 8976 NH2 ARG A1121 -37.095 14.946 6.261 1.00 92.20 N -ATOM 8977 CZ ARG A1121 -35.902 14.827 6.765 1.00 92.20 C -ATOM 8978 N MET A1122 -32.574 18.136 1.262 1.00 93.15 N -ATOM 8979 CA MET A1122 -32.852 19.396 0.569 1.00 93.15 C -ATOM 8980 C MET A1122 -32.694 19.199 -0.938 1.00 93.15 C -ATOM 8981 CB MET A1122 -31.914 20.517 1.066 1.00 93.15 C -ATOM 8982 O MET A1122 -31.914 18.352 -1.359 1.00 93.15 O -ATOM 8983 CG MET A1122 -30.423 20.180 0.922 1.00 93.15 C -ATOM 8984 SD MET A1122 -29.275 21.399 1.621 1.00 93.15 S -ATOM 8985 CE MET A1122 -29.363 22.700 0.353 1.00 93.15 C -ATOM 8986 N TRP A1123 -33.400 19.999 -1.733 1.00 94.36 N -ATOM 8987 CA TRP A1123 -33.249 20.029 -3.190 1.00 94.36 C -ATOM 8988 C TRP A1123 -32.084 20.936 -3.613 1.00 94.36 C -ATOM 8989 CB TRP A1123 -34.574 20.478 -3.820 1.00 94.36 C -ATOM 8990 O TRP A1123 -31.749 21.873 -2.886 1.00 94.36 O -ATOM 8991 CG TRP A1123 -35.732 19.569 -3.533 1.00 94.36 C -ATOM 8992 CD1 TRP A1123 -36.673 19.751 -2.579 1.00 94.36 C -ATOM 8993 CD2 TRP A1123 -36.082 18.314 -4.199 1.00 94.36 C -ATOM 8994 CE2 TRP A1123 -37.230 17.765 -3.554 1.00 94.36 C -ATOM 8995 CE3 TRP A1123 -35.560 17.592 -5.292 1.00 94.36 C -ATOM 8996 NE1 TRP A1123 -37.564 18.698 -2.599 1.00 94.36 N -ATOM 8997 CH2 TRP A1123 -37.270 15.866 -5.046 1.00 94.36 C -ATOM 8998 CZ2 TRP A1123 -37.818 16.556 -3.952 1.00 94.36 C -ATOM 8999 CZ3 TRP A1123 -36.147 16.384 -5.712 1.00 94.36 C -ATOM 9000 N GLN A1124 -31.524 20.714 -4.809 1.00 91.44 N -ATOM 9001 CA GLN A1124 -30.470 21.564 -5.403 1.00 91.44 C -ATOM 9002 C GLN A1124 -30.863 23.050 -5.504 1.00 91.44 C -ATOM 9003 CB GLN A1124 -30.136 21.066 -6.820 1.00 91.44 C -ATOM 9004 O GLN A1124 -30.020 23.935 -5.433 1.00 91.44 O -ATOM 9005 CG GLN A1124 -29.596 19.630 -6.872 1.00 91.44 C -ATOM 9006 CD GLN A1124 -28.849 19.362 -8.171 1.00 91.44 C -ATOM 9007 NE2 GLN A1124 -29.316 18.501 -9.049 1.00 91.44 N -ATOM 9008 OE1 GLN A1124 -27.813 19.952 -8.398 1.00 91.44 O -ATOM 9009 N SER A1125 -32.162 23.337 -5.625 1.00 89.55 N -ATOM 9010 CA SER A1125 -32.728 24.691 -5.691 1.00 89.55 C -ATOM 9011 C SER A1125 -32.748 25.449 -4.352 1.00 89.55 C -ATOM 9012 CB SER A1125 -34.136 24.595 -6.286 1.00 89.55 C -ATOM 9013 O SER A1125 -33.193 26.597 -4.299 1.00 89.55 O -ATOM 9014 OG SER A1125 -34.932 23.673 -5.554 1.00 89.55 O -ATOM 9015 N MET A1126 -32.289 24.833 -3.257 1.00 91.24 N -ATOM 9016 CA MET A1126 -32.118 25.478 -1.952 1.00 91.24 C -ATOM 9017 C MET A1126 -30.666 25.923 -1.744 1.00 91.24 C -ATOM 9018 CB MET A1126 -32.556 24.533 -0.830 1.00 91.24 C -ATOM 9019 O MET A1126 -29.736 25.287 -2.224 1.00 91.24 O -ATOM 9020 CG MET A1126 -34.044 24.184 -0.891 1.00 91.24 C -ATOM 9021 SD MET A1126 -34.618 23.198 0.522 1.00 91.24 S -ATOM 9022 CE MET A1126 -36.333 22.946 -0.002 1.00 91.24 C -ATOM 9023 N CYS A1127 -30.447 26.994 -0.977 1.00 91.26 N -ATOM 9024 CA CYS A1127 -29.111 27.579 -0.837 1.00 91.26 C -ATOM 9025 C CYS A1127 -28.111 26.585 -0.193 1.00 91.26 C -ATOM 9026 CB CYS A1127 -29.240 28.885 -0.046 1.00 91.26 C -ATOM 9027 O CYS A1127 -28.425 26.036 0.875 1.00 91.26 O -ATOM 9028 SG CYS A1127 -27.622 29.626 0.321 1.00 91.26 S -ATOM 9029 N PRO A1128 -26.891 26.399 -0.749 1.00 93.31 N -ATOM 9030 CA PRO A1128 -25.931 25.395 -0.267 1.00 93.31 C -ATOM 9031 C PRO A1128 -25.565 25.552 1.214 1.00 93.31 C -ATOM 9032 CB PRO A1128 -24.697 25.530 -1.169 1.00 93.31 C -ATOM 9033 O PRO A1128 -25.320 24.562 1.908 1.00 93.31 O -ATOM 9034 CG PRO A1128 -25.279 26.077 -2.467 1.00 93.31 C -ATOM 9035 CD PRO A1128 -26.388 26.999 -1.983 1.00 93.31 C -ATOM 9036 N LEU A1129 -25.650 26.781 1.741 1.00 93.10 N -ATOM 9037 CA LEU A1129 -25.420 27.109 3.150 1.00 93.10 C -ATOM 9038 C LEU A1129 -26.358 26.383 4.138 1.00 93.10 C -ATOM 9039 CB LEU A1129 -25.521 28.633 3.354 1.00 93.10 C -ATOM 9040 O LEU A1129 -26.040 26.326 5.326 1.00 93.10 O -ATOM 9041 CG LEU A1129 -24.505 29.484 2.567 1.00 93.10 C -ATOM 9042 CD1 LEU A1129 -24.782 30.962 2.831 1.00 93.10 C -ATOM 9043 CD2 LEU A1129 -23.061 29.193 2.970 1.00 93.10 C -ATOM 9044 N ARG A1130 -27.473 25.778 3.689 1.00 92.32 N -ATOM 9045 CA ARG A1130 -28.317 24.890 4.524 1.00 92.32 C -ATOM 9046 C ARG A1130 -27.572 23.670 5.068 1.00 92.32 C -ATOM 9047 CB ARG A1130 -29.512 24.363 3.718 1.00 92.32 C -ATOM 9048 O ARG A1130 -28.022 23.076 6.053 1.00 92.32 O -ATOM 9049 CG ARG A1130 -30.585 25.413 3.450 1.00 92.32 C -ATOM 9050 CD ARG A1130 -31.887 24.757 3.007 1.00 92.32 C -ATOM 9051 NE ARG A1130 -32.908 25.786 2.766 1.00 92.32 N -ATOM 9052 NH1 ARG A1130 -34.686 24.805 3.826 1.00 92.32 N -ATOM 9053 NH2 ARG A1130 -34.946 26.769 2.804 1.00 92.32 N -ATOM 9054 CZ ARG A1130 -34.169 25.783 3.135 1.00 92.32 C -ATOM 9055 N GLN A1131 -26.469 23.277 4.434 1.00 92.60 N -ATOM 9056 CA GLN A1131 -25.626 22.164 4.871 1.00 92.60 C -ATOM 9057 C GLN A1131 -24.923 22.509 6.199 1.00 92.60 C -ATOM 9058 CB GLN A1131 -24.671 21.788 3.719 1.00 92.60 C -ATOM 9059 O GLN A1131 -24.842 21.667 7.098 1.00 92.60 O -ATOM 9060 CG GLN A1131 -25.477 21.292 2.499 1.00 92.60 C -ATOM 9061 CD GLN A1131 -24.633 20.978 1.270 1.00 92.60 C -ATOM 9062 NE2 GLN A1131 -24.433 21.941 0.401 1.00 92.60 N -ATOM 9063 OE1 GLN A1131 -24.203 19.854 1.068 1.00 92.60 O -ATOM 9064 N PHE A1132 -24.573 23.783 6.420 1.00 92.84 N -ATOM 9065 CA PHE A1132 -24.102 24.285 7.712 1.00 92.84 C -ATOM 9066 C PHE A1132 -25.258 24.433 8.712 1.00 92.84 C -ATOM 9067 CB PHE A1132 -23.351 25.613 7.538 1.00 92.84 C -ATOM 9068 O PHE A1132 -25.767 25.527 8.949 1.00 92.84 O -ATOM 9069 CG PHE A1132 -22.216 25.561 6.544 1.00 92.84 C -ATOM 9070 CD1 PHE A1132 -21.049 24.824 6.826 1.00 92.84 C -ATOM 9071 CD2 PHE A1132 -22.331 26.260 5.330 1.00 92.84 C -ATOM 9072 CE1 PHE A1132 -20.007 24.796 5.886 1.00 92.84 C -ATOM 9073 CE2 PHE A1132 -21.296 26.202 4.385 1.00 92.84 C -ATOM 9074 CZ PHE A1132 -20.137 25.470 4.666 1.00 92.84 C -ATOM 9075 N ARG A1133 -25.623 23.343 9.399 1.00 85.76 N -ATOM 9076 CA ARG A1133 -26.695 23.311 10.428 1.00 85.76 C -ATOM 9077 C ARG A1133 -26.512 24.292 11.611 1.00 85.76 C -ATOM 9078 CB ARG A1133 -26.870 21.877 10.966 1.00 85.76 C -ATOM 9079 O ARG A1133 -27.390 24.398 12.460 1.00 85.76 O -ATOM 9080 CG ARG A1133 -27.050 20.761 9.921 1.00 85.76 C -ATOM 9081 CD ARG A1133 -28.191 21.004 8.921 1.00 85.76 C -ATOM 9082 NE ARG A1133 -28.518 19.760 8.195 1.00 85.76 N -ATOM 9083 NH1 ARG A1133 -29.485 20.644 6.288 1.00 85.76 N -ATOM 9084 NH2 ARG A1133 -29.417 18.450 6.577 1.00 85.76 N -ATOM 9085 CZ ARG A1133 -29.139 19.635 7.034 1.00 85.76 C -ATOM 9086 N LYS A1134 -25.373 24.991 11.684 1.00 86.58 N -ATOM 9087 CA LYS A1134 -25.056 26.066 12.643 1.00 86.58 C -ATOM 9088 C LYS A1134 -25.528 27.461 12.175 1.00 86.58 C -ATOM 9089 CB LYS A1134 -23.537 26.064 12.915 1.00 86.58 C -ATOM 9090 O LYS A1134 -25.506 28.390 12.980 1.00 86.58 O -ATOM 9091 CG LYS A1134 -23.004 24.810 13.642 1.00 86.58 C -ATOM 9092 CD LYS A1134 -21.462 24.746 13.597 1.00 86.58 C -ATOM 9093 CE LYS A1134 -20.917 23.437 14.205 1.00 86.58 C -ATOM 9094 NZ LYS A1134 -19.559 23.079 13.692 1.00 86.58 N -ATOM 9095 N LEU A1135 -25.930 27.641 10.909 1.00 87.68 N -ATOM 9096 CA LEU A1135 -26.485 28.903 10.401 1.00 87.68 C -ATOM 9097 C LEU A1135 -27.997 28.991 10.709 1.00 87.68 C -ATOM 9098 CB LEU A1135 -26.218 29.046 8.885 1.00 87.68 C -ATOM 9099 O LEU A1135 -28.709 28.011 10.489 1.00 87.68 O -ATOM 9100 CG LEU A1135 -26.121 30.526 8.453 1.00 87.68 C -ATOM 9101 CD1 LEU A1135 -24.712 31.066 8.675 1.00 87.68 C -ATOM 9102 CD2 LEU A1135 -26.455 30.741 6.982 1.00 87.68 C -ATOM 9103 N PRO A1136 -28.537 30.136 11.176 1.00 88.29 N -ATOM 9104 CA PRO A1136 -29.978 30.270 11.400 1.00 88.29 C -ATOM 9105 C PRO A1136 -30.784 30.181 10.095 1.00 88.29 C -ATOM 9106 CB PRO A1136 -30.171 31.628 12.089 1.00 88.29 C -ATOM 9107 O PRO A1136 -30.477 30.883 9.131 1.00 88.29 O -ATOM 9108 CG PRO A1136 -28.804 31.921 12.706 1.00 88.29 C -ATOM 9109 CD PRO A1136 -27.837 31.297 11.705 1.00 88.29 C -ATOM 9110 N GLU A1137 -31.874 29.404 10.080 1.00 87.90 N -ATOM 9111 CA GLU A1137 -32.720 29.245 8.883 1.00 87.90 C -ATOM 9112 C GLU A1137 -33.265 30.566 8.323 1.00 87.90 C -ATOM 9113 CB GLU A1137 -33.952 28.378 9.169 1.00 87.90 C -ATOM 9114 O GLU A1137 -33.462 30.668 7.114 1.00 87.90 O -ATOM 9115 CG GLU A1137 -33.688 26.875 9.314 1.00 87.90 C -ATOM 9116 CD GLU A1137 -34.991 26.056 9.216 1.00 87.90 C -ATOM 9117 OE1 GLU A1137 -34.908 24.818 9.276 1.00 87.90 O -ATOM 9118 OE2 GLU A1137 -36.077 26.663 9.022 1.00 87.90 O -ATOM 9119 N GLU A1138 -33.519 31.579 9.165 1.00 88.50 N -ATOM 9120 CA GLU A1138 -33.978 32.888 8.678 1.00 88.50 C -ATOM 9121 C GLU A1138 -32.944 33.511 7.731 1.00 88.50 C -ATOM 9122 CB GLU A1138 -34.281 33.862 9.837 1.00 88.50 C -ATOM 9123 O GLU A1138 -33.316 34.043 6.690 1.00 88.50 O -ATOM 9124 CG GLU A1138 -35.151 35.035 9.332 1.00 88.50 C -ATOM 9125 CD GLU A1138 -35.119 36.307 10.196 1.00 88.50 C -ATOM 9126 OE1 GLU A1138 -35.380 37.393 9.604 1.00 88.50 O -ATOM 9127 OE2 GLU A1138 -34.829 36.204 11.405 1.00 88.50 O -ATOM 9128 N VAL A1139 -31.650 33.392 8.049 1.00 90.20 N -ATOM 9129 CA VAL A1139 -30.560 33.918 7.217 1.00 90.20 C -ATOM 9130 C VAL A1139 -30.541 33.207 5.867 1.00 90.20 C -ATOM 9131 CB VAL A1139 -29.203 33.791 7.938 1.00 90.20 C -ATOM 9132 O VAL A1139 -30.510 33.873 4.835 1.00 90.20 O -ATOM 9133 CG1 VAL A1139 -28.042 34.286 7.073 1.00 90.20 C -ATOM 9134 CG2 VAL A1139 -29.194 34.613 9.234 1.00 90.20 C -ATOM 9135 N VAL A1140 -30.652 31.874 5.855 1.00 89.65 N -ATOM 9136 CA VAL A1140 -30.663 31.111 4.596 1.00 89.65 C -ATOM 9137 C VAL A1140 -31.890 31.462 3.749 1.00 89.65 C -ATOM 9138 CB VAL A1140 -30.588 29.588 4.813 1.00 89.65 C -ATOM 9139 O VAL A1140 -31.751 31.805 2.578 1.00 89.65 O -ATOM 9140 CG1 VAL A1140 -30.221 28.949 3.475 1.00 89.65 C -ATOM 9141 CG2 VAL A1140 -29.527 29.134 5.820 1.00 89.65 C -ATOM 9142 N LYS A1141 -33.083 31.511 4.356 1.00 89.13 N -ATOM 9143 CA LYS A1141 -34.333 31.896 3.675 1.00 89.13 C -ATOM 9144 C LYS A1141 -34.309 33.341 3.155 1.00 89.13 C -ATOM 9145 CB LYS A1141 -35.525 31.647 4.617 1.00 89.13 C -ATOM 9146 O LYS A1141 -35.014 33.656 2.197 1.00 89.13 O -ATOM 9147 CG LYS A1141 -35.783 30.142 4.811 1.00 89.13 C -ATOM 9148 CD LYS A1141 -36.773 29.856 5.950 1.00 89.13 C -ATOM 9149 CE LYS A1141 -36.872 28.337 6.141 1.00 89.13 C -ATOM 9150 NZ LYS A1141 -37.593 27.963 7.379 1.00 89.13 N -ATOM 9151 N LYS A1142 -33.504 34.236 3.747 1.00 89.36 N -ATOM 9152 CA LYS A1142 -33.284 35.608 3.242 1.00 89.36 C -ATOM 9153 C LYS A1142 -32.353 35.638 2.030 1.00 89.36 C -ATOM 9154 CB LYS A1142 -32.742 36.528 4.350 1.00 89.36 C -ATOM 9155 O LYS A1142 -32.603 36.447 1.142 1.00 89.36 O -ATOM 9156 CG LYS A1142 -33.749 36.749 5.486 1.00 89.36 C -ATOM 9157 CD LYS A1142 -34.555 38.052 5.422 1.00 89.36 C -ATOM 9158 CE LYS A1142 -35.562 37.941 6.577 1.00 89.36 C -ATOM 9159 NZ LYS A1142 -35.626 39.123 7.463 1.00 89.36 N -ATOM 9160 N ILE A1143 -31.340 34.768 1.980 1.00 89.35 N -ATOM 9161 CA ILE A1143 -30.461 34.588 0.811 1.00 89.35 C -ATOM 9162 C ILE A1143 -31.269 33.997 -0.351 1.00 89.35 C -ATOM 9163 CB ILE A1143 -29.222 33.729 1.177 1.00 89.35 C -ATOM 9164 O ILE A1143 -31.333 34.601 -1.418 1.00 89.35 O -ATOM 9165 CG1 ILE A1143 -28.352 34.473 2.215 1.00 89.35 C -ATOM 9166 CG2 ILE A1143 -28.378 33.405 -0.069 1.00 89.35 C -ATOM 9167 CD1 ILE A1143 -27.272 33.618 2.885 1.00 89.35 C -ATOM 9168 N GLU A1144 -31.993 32.900 -0.112 1.00 89.40 N -ATOM 9169 CA GLU A1144 -32.879 32.256 -1.097 1.00 89.40 C -ATOM 9170 C GLU A1144 -33.903 33.247 -1.672 1.00 89.40 C -ATOM 9171 CB GLU A1144 -33.602 31.074 -0.427 1.00 89.40 C -ATOM 9172 O GLU A1144 -34.050 33.368 -2.885 1.00 89.40 O -ATOM 9173 CG GLU A1144 -32.631 29.934 -0.083 1.00 89.40 C -ATOM 9174 CD GLU A1144 -33.229 28.846 0.816 1.00 89.40 C -ATOM 9175 OE1 GLU A1144 -32.634 27.748 0.880 1.00 89.40 O -ATOM 9176 OE2 GLU A1144 -34.232 29.073 1.534 1.00 89.40 O -ATOM 9177 N LYS A1145 -34.539 34.063 -0.817 1.00 90.28 N -ATOM 9178 CA LYS A1145 -35.492 35.102 -1.248 1.00 90.28 C -ATOM 9179 C LYS A1145 -34.872 36.217 -2.114 1.00 90.28 C -ATOM 9180 CB LYS A1145 -36.238 35.638 -0.011 1.00 90.28 C -ATOM 9181 O LYS A1145 -35.620 36.977 -2.729 1.00 90.28 O -ATOM 9182 CG LYS A1145 -37.287 36.695 -0.387 1.00 90.28 C -ATOM 9183 CD LYS A1145 -38.339 36.950 0.691 1.00 90.28 C -ATOM 9184 CE LYS A1145 -39.311 37.989 0.115 1.00 90.28 C -ATOM 9185 NZ LYS A1145 -40.562 38.086 0.904 1.00 90.28 N -ATOM 9186 N LYS A1146 -33.543 36.356 -2.174 1.00 88.13 N -ATOM 9187 CA LYS A1146 -32.878 37.287 -3.103 1.00 88.13 C -ATOM 9188 C LYS A1146 -32.596 36.692 -4.481 1.00 88.13 C -ATOM 9189 CB LYS A1146 -31.590 37.859 -2.479 1.00 88.13 C -ATOM 9190 O LYS A1146 -32.332 37.479 -5.383 1.00 88.13 O -ATOM 9191 CG LYS A1146 -31.821 38.872 -1.347 1.00 88.13 C -ATOM 9192 CD LYS A1146 -32.787 39.994 -1.763 1.00 88.13 C -ATOM 9193 CE LYS A1146 -32.611 41.265 -0.931 1.00 88.13 C -ATOM 9194 NZ LYS A1146 -31.345 41.945 -1.287 1.00 88.13 N -ATOM 9195 N ASN A1147 -32.660 35.367 -4.637 1.00 83.94 N -ATOM 9196 CA ASN A1147 -32.271 34.640 -5.850 1.00 83.94 C -ATOM 9197 C ASN A1147 -30.914 35.109 -6.422 1.00 83.94 C -ATOM 9198 CB ASN A1147 -33.432 34.638 -6.864 1.00 83.94 C -ATOM 9199 O ASN A1147 -30.778 35.412 -7.606 1.00 83.94 O -ATOM 9200 CG ASN A1147 -33.287 33.514 -7.877 1.00 83.94 C -ATOM 9201 ND2 ASN A1147 -33.887 33.630 -9.037 1.00 83.94 N -ATOM 9202 OD1 ASN A1147 -32.676 32.494 -7.624 1.00 83.94 O -ATOM 9203 N PHE A1148 -29.929 35.257 -5.533 1.00 87.28 N -ATOM 9204 CA PHE A1148 -28.565 35.656 -5.874 1.00 87.28 C -ATOM 9205 C PHE A1148 -27.703 34.390 -6.044 1.00 87.28 C -ATOM 9206 CB PHE A1148 -28.044 36.587 -4.772 1.00 87.28 C -ATOM 9207 O PHE A1148 -27.745 33.551 -5.140 1.00 87.28 O -ATOM 9208 CG PHE A1148 -26.673 37.176 -5.037 1.00 87.28 C -ATOM 9209 CD1 PHE A1148 -25.528 36.542 -4.525 1.00 87.28 C -ATOM 9210 CD2 PHE A1148 -26.540 38.372 -5.771 1.00 87.28 C -ATOM 9211 CE1 PHE A1148 -24.262 37.113 -4.725 1.00 87.28 C -ATOM 9212 CE2 PHE A1148 -25.268 38.937 -5.978 1.00 87.28 C -ATOM 9213 CZ PHE A1148 -24.127 38.309 -5.448 1.00 87.28 C -ATOM 9214 N PRO A1149 -26.951 34.223 -7.153 1.00 90.43 N -ATOM 9215 CA PRO A1149 -26.112 33.042 -7.378 1.00 90.43 C -ATOM 9216 C PRO A1149 -25.105 32.822 -6.245 1.00 90.43 C -ATOM 9217 CB PRO A1149 -25.398 33.278 -8.714 1.00 90.43 C -ATOM 9218 O PRO A1149 -24.508 33.788 -5.771 1.00 90.43 O -ATOM 9219 CG PRO A1149 -26.342 34.225 -9.451 1.00 90.43 C -ATOM 9220 CD PRO A1149 -26.910 35.087 -8.325 1.00 90.43 C -ATOM 9221 N PHE A1150 -24.910 31.568 -5.826 1.00 91.39 N -ATOM 9222 CA PHE A1150 -24.050 31.244 -4.684 1.00 91.39 C -ATOM 9223 C PHE A1150 -22.584 31.625 -4.938 1.00 91.39 C -ATOM 9224 CB PHE A1150 -24.229 29.768 -4.298 1.00 91.39 C -ATOM 9225 O PHE A1150 -22.007 32.323 -4.108 1.00 91.39 O -ATOM 9226 CG PHE A1150 -23.361 29.347 -3.128 1.00 91.39 C -ATOM 9227 CD1 PHE A1150 -22.244 28.518 -3.339 1.00 91.39 C -ATOM 9228 CD2 PHE A1150 -23.620 29.848 -1.838 1.00 91.39 C -ATOM 9229 CE1 PHE A1150 -21.383 28.210 -2.275 1.00 91.39 C -ATOM 9230 CE2 PHE A1150 -22.745 29.553 -0.777 1.00 91.39 C -ATOM 9231 CZ PHE A1150 -21.626 28.729 -0.994 1.00 91.39 C -ATOM 9232 N GLU A1151 -22.038 31.307 -6.116 1.00 87.72 N -ATOM 9233 CA GLU A1151 -20.630 31.585 -6.466 1.00 87.72 C -ATOM 9234 C GLU A1151 -20.249 33.066 -6.324 1.00 87.72 C -ATOM 9235 CB GLU A1151 -20.317 31.132 -7.911 1.00 87.72 C -ATOM 9236 O GLU A1151 -19.160 33.408 -5.874 1.00 87.72 O -ATOM 9237 CG GLU A1151 -20.788 29.723 -8.311 1.00 87.72 C -ATOM 9238 CD GLU A1151 -20.871 28.782 -7.108 1.00 87.72 C -ATOM 9239 OE1 GLU A1151 -22.035 28.487 -6.743 1.00 87.72 O -ATOM 9240 OE2 GLU A1151 -19.832 28.561 -6.454 1.00 87.72 O -ATOM 9241 N ARG A1152 -21.188 33.979 -6.602 1.00 91.98 N -ATOM 9242 CA ARG A1152 -20.963 35.427 -6.462 1.00 91.98 C -ATOM 9243 C ARG A1152 -20.895 35.910 -5.010 1.00 91.98 C -ATOM 9244 CB ARG A1152 -22.009 36.208 -7.259 1.00 91.98 C -ATOM 9245 O ARG A1152 -20.832 37.112 -4.771 1.00 91.98 O -ATOM 9246 CG ARG A1152 -21.863 35.995 -8.764 1.00 91.98 C -ATOM 9247 CD ARG A1152 -22.821 36.958 -9.461 1.00 91.98 C -ATOM 9248 NE ARG A1152 -22.741 36.814 -10.921 1.00 91.98 N -ATOM 9249 NH1 ARG A1152 -23.902 38.714 -11.461 1.00 91.98 N -ATOM 9250 NH2 ARG A1152 -23.092 37.407 -13.085 1.00 91.98 N -ATOM 9251 CZ ARG A1152 -23.245 37.642 -11.813 1.00 91.98 C -ATOM 9252 N LEU A1153 -20.982 35.016 -4.024 1.00 92.03 N -ATOM 9253 CA LEU A1153 -20.706 35.332 -2.623 1.00 92.03 C -ATOM 9254 C LEU A1153 -19.211 35.237 -2.287 1.00 92.03 C -ATOM 9255 CB LEU A1153 -21.530 34.428 -1.692 1.00 92.03 C -ATOM 9256 O LEU A1153 -18.819 35.822 -1.281 1.00 92.03 O -ATOM 9257 CG LEU A1153 -23.057 34.579 -1.804 1.00 92.03 C -ATOM 9258 CD1 LEU A1153 -23.736 33.524 -0.928 1.00 92.03 C -ATOM 9259 CD2 LEU A1153 -23.545 35.948 -1.312 1.00 92.03 C -ATOM 9260 N TYR A1154 -18.393 34.552 -3.097 1.00 91.63 N -ATOM 9261 CA TYR A1154 -16.932 34.562 -2.944 1.00 91.63 C -ATOM 9262 C TYR A1154 -16.347 35.938 -3.323 1.00 91.63 C -ATOM 9263 CB TYR A1154 -16.306 33.417 -3.761 1.00 91.63 C -ATOM 9264 O TYR A1154 -15.478 36.444 -2.620 1.00 91.63 O -ATOM 9265 CG TYR A1154 -16.575 32.016 -3.222 1.00 91.63 C -ATOM 9266 CD1 TYR A1154 -15.703 31.444 -2.273 1.00 91.63 C -ATOM 9267 CD2 TYR A1154 -17.658 31.255 -3.705 1.00 91.63 C -ATOM 9268 CE1 TYR A1154 -15.917 30.130 -1.807 1.00 91.63 C -ATOM 9269 CE2 TYR A1154 -17.882 29.944 -3.241 1.00 91.63 C -ATOM 9270 OH TYR A1154 -17.220 28.107 -1.853 1.00 91.63 O -ATOM 9271 CZ TYR A1154 -17.010 29.377 -2.289 1.00 91.63 C -ATOM 9272 N ASP A1155 -16.909 36.599 -4.346 1.00 92.33 N -ATOM 9273 CA ASP A1155 -16.522 37.953 -4.792 1.00 92.33 C -ATOM 9274 C ASP A1155 -16.737 39.063 -3.735 1.00 92.33 C -ATOM 9275 CB ASP A1155 -17.379 38.364 -6.008 1.00 92.33 C -ATOM 9276 O ASP A1155 -16.186 40.159 -3.859 1.00 92.33 O -ATOM 9277 CG ASP A1155 -17.302 37.459 -7.240 1.00 92.33 C -ATOM 9278 OD1 ASP A1155 -16.189 37.009 -7.572 1.00 92.33 O -ATOM 9279 OD2 ASP A1155 -18.376 37.275 -7.867 1.00 92.33 O -ATOM 9280 N LEU A1156 -17.611 38.838 -2.744 1.00 93.41 N -ATOM 9281 CA LEU A1156 -18.148 39.890 -1.874 1.00 93.41 C -ATOM 9282 C LEU A1156 -17.513 39.887 -0.485 1.00 93.41 C -ATOM 9283 CB LEU A1156 -19.674 39.757 -1.752 1.00 93.41 C -ATOM 9284 O LEU A1156 -17.528 38.886 0.233 1.00 93.41 O -ATOM 9285 CG LEU A1156 -20.470 40.008 -3.040 1.00 93.41 C -ATOM 9286 CD1 LEU A1156 -21.961 39.851 -2.717 1.00 93.41 C -ATOM 9287 CD2 LEU A1156 -20.256 41.403 -3.631 1.00 93.41 C -ATOM 9288 N ASN A1157 -17.078 41.059 -0.021 1.00 92.33 N -ATOM 9289 CA ASN A1157 -16.541 41.170 1.329 1.00 92.33 C -ATOM 9290 C ASN A1157 -17.639 41.067 2.404 1.00 92.33 C -ATOM 9291 CB ASN A1157 -15.641 42.411 1.459 1.00 92.33 C -ATOM 9292 O ASN A1157 -18.849 41.168 2.166 1.00 92.33 O -ATOM 9293 CG ASN A1157 -16.395 43.727 1.491 1.00 92.33 C -ATOM 9294 ND2 ASN A1157 -15.969 44.660 0.679 1.00 92.33 N -ATOM 9295 OD1 ASN A1157 -17.300 43.935 2.298 1.00 92.33 O -ATOM 9296 N HIS A1158 -17.209 40.895 3.655 1.00 93.04 N -ATOM 9297 CA HIS A1158 -18.115 40.624 4.771 1.00 93.04 C -ATOM 9298 C HIS A1158 -19.133 41.739 5.077 1.00 93.04 C -ATOM 9299 CB HIS A1158 -17.284 40.285 6.014 1.00 93.04 C -ATOM 9300 O HIS A1158 -20.076 41.494 5.830 1.00 93.04 O -ATOM 9301 CG HIS A1158 -16.432 41.407 6.569 1.00 93.04 C -ATOM 9302 CD2 HIS A1158 -15.112 41.319 6.925 1.00 93.04 C -ATOM 9303 ND1 HIS A1158 -16.843 42.683 6.890 1.00 93.04 N -ATOM 9304 CE1 HIS A1158 -15.792 43.356 7.375 1.00 93.04 C -ATOM 9305 NE2 HIS A1158 -14.731 42.546 7.488 1.00 93.04 N -ATOM 9306 N ASN A1159 -18.946 42.958 4.556 1.00 92.23 N -ATOM 9307 CA ASN A1159 -19.923 44.041 4.680 1.00 92.23 C -ATOM 9308 C ASN A1159 -20.965 43.958 3.559 1.00 92.23 C -ATOM 9309 CB ASN A1159 -19.208 45.403 4.676 1.00 92.23 C -ATOM 9310 O ASN A1159 -22.159 44.026 3.841 1.00 92.23 O -ATOM 9311 CG ASN A1159 -18.271 45.620 5.848 1.00 92.23 C -ATOM 9312 ND2 ASN A1159 -17.268 46.445 5.666 1.00 92.23 N -ATOM 9313 OD1 ASN A1159 -18.414 45.065 6.931 1.00 92.23 O -ATOM 9314 N GLU A1160 -20.532 43.740 2.315 1.00 93.70 N -ATOM 9315 CA GLU A1160 -21.412 43.599 1.146 1.00 93.70 C -ATOM 9316 C GLU A1160 -22.371 42.417 1.277 1.00 93.70 C -ATOM 9317 CB GLU A1160 -20.562 43.420 -0.114 1.00 93.70 C -ATOM 9318 O GLU A1160 -23.570 42.588 1.067 1.00 93.70 O -ATOM 9319 CG GLU A1160 -19.952 44.754 -0.573 1.00 93.70 C -ATOM 9320 CD GLU A1160 -18.494 44.652 -1.030 1.00 93.70 C -ATOM 9321 OE1 GLU A1160 -17.843 45.721 -1.006 1.00 93.70 O -ATOM 9322 OE2 GLU A1160 -17.994 43.529 -1.259 1.00 93.70 O -ATOM 9323 N ILE A1161 -21.890 41.251 1.725 1.00 91.49 N -ATOM 9324 CA ILE A1161 -22.750 40.097 2.045 1.00 91.49 C -ATOM 9325 C ILE A1161 -23.801 40.480 3.104 1.00 91.49 C -ATOM 9326 CB ILE A1161 -21.878 38.909 2.518 1.00 91.49 C -ATOM 9327 O ILE A1161 -24.969 40.094 3.019 1.00 91.49 O -ATOM 9328 CG1 ILE A1161 -20.964 38.416 1.373 1.00 91.49 C -ATOM 9329 CG2 ILE A1161 -22.747 37.750 3.039 1.00 91.49 C -ATOM 9330 CD1 ILE A1161 -20.027 37.262 1.753 1.00 91.49 C -ATOM 9331 N GLY A1162 -23.396 41.272 4.101 1.00 90.88 N -ATOM 9332 CA GLY A1162 -24.265 41.771 5.162 1.00 90.88 C -ATOM 9333 C GLY A1162 -25.369 42.707 4.657 1.00 90.88 C -ATOM 9334 O GLY A1162 -26.531 42.545 5.036 1.00 90.88 O -ATOM 9335 N GLU A1163 -25.033 43.644 3.771 1.00 90.60 N -ATOM 9336 CA GLU A1163 -25.986 44.567 3.141 1.00 90.60 C -ATOM 9337 C GLU A1163 -26.882 43.875 2.104 1.00 90.60 C -ATOM 9338 CB GLU A1163 -25.228 45.750 2.509 1.00 90.60 C -ATOM 9339 O GLU A1163 -28.089 44.137 2.053 1.00 90.60 O -ATOM 9340 CG GLU A1163 -24.695 46.742 3.558 1.00 90.60 C -ATOM 9341 CD GLU A1163 -25.814 47.245 4.487 1.00 90.60 C -ATOM 9342 OE1 GLU A1163 -25.632 47.169 5.725 1.00 90.60 O -ATOM 9343 OE2 GLU A1163 -26.896 47.608 3.967 1.00 90.60 O -ATOM 9344 N LEU A1164 -26.348 42.908 1.348 1.00 89.73 N -ATOM 9345 CA LEU A1164 -27.095 42.104 0.379 1.00 89.73 C -ATOM 9346 C LEU A1164 -28.318 41.439 1.025 1.00 89.73 C -ATOM 9347 CB LEU A1164 -26.148 41.065 -0.254 1.00 89.73 C -ATOM 9348 O LEU A1164 -29.400 41.452 0.433 1.00 89.73 O -ATOM 9349 CG LEU A1164 -26.813 40.104 -1.260 1.00 89.73 C -ATOM 9350 CD1 LEU A1164 -27.375 40.832 -2.484 1.00 89.73 C -ATOM 9351 CD2 LEU A1164 -25.803 39.064 -1.734 1.00 89.73 C -ATOM 9352 N ILE A1165 -28.196 40.923 2.252 1.00 87.78 N -ATOM 9353 CA ILE A1165 -29.329 40.349 3.002 1.00 87.78 C -ATOM 9354 C ILE A1165 -30.015 41.331 3.968 1.00 87.78 C -ATOM 9355 CB ILE A1165 -28.936 39.035 3.700 1.00 87.78 C -ATOM 9356 O ILE A1165 -31.013 40.970 4.596 1.00 87.78 O -ATOM 9357 CG1 ILE A1165 -27.914 39.237 4.837 1.00 87.78 C -ATOM 9358 CG2 ILE A1165 -28.418 38.018 2.671 1.00 87.78 C -ATOM 9359 CD1 ILE A1165 -27.983 38.090 5.845 1.00 87.78 C -ATOM 9360 N ARG A1166 -29.514 42.571 4.077 1.00 89.29 N -ATOM 9361 CA ARG A1166 -29.916 43.600 5.060 1.00 89.29 C -ATOM 9362 C ARG A1166 -29.793 43.135 6.519 1.00 89.29 C -ATOM 9363 CB ARG A1166 -31.294 44.193 4.719 1.00 89.29 C -ATOM 9364 O ARG A1166 -30.660 43.400 7.351 1.00 89.29 O -ATOM 9365 CG ARG A1166 -31.343 44.822 3.320 1.00 89.29 C -ATOM 9366 CD ARG A1166 -32.739 45.406 3.080 1.00 89.29 C -ATOM 9367 NE ARG A1166 -32.827 46.076 1.770 1.00 89.29 N -ATOM 9368 NH1 ARG A1166 -35.098 46.426 1.752 1.00 89.29 N -ATOM 9369 NH2 ARG A1166 -33.855 47.140 0.040 1.00 89.29 N -ATOM 9370 CZ ARG A1166 -33.923 46.541 1.195 1.00 89.29 C -ATOM 9371 N MET A1167 -28.710 42.424 6.827 1.00 88.72 N -ATOM 9372 CA MET A1167 -28.318 42.007 8.177 1.00 88.72 C -ATOM 9373 C MET A1167 -26.788 42.126 8.350 1.00 88.72 C -ATOM 9374 CB MET A1167 -28.782 40.568 8.477 1.00 88.72 C -ATOM 9375 O MET A1167 -26.111 41.104 8.493 1.00 88.72 O -ATOM 9376 CG MET A1167 -30.281 40.294 8.363 1.00 88.72 C -ATOM 9377 SD MET A1167 -30.662 38.581 8.825 1.00 88.72 S -ATOM 9378 CE MET A1167 -32.463 38.597 8.698 1.00 88.72 C -ATOM 9379 N PRO A1168 -26.208 43.344 8.388 1.00 87.33 N -ATOM 9380 CA PRO A1168 -24.753 43.541 8.476 1.00 87.33 C -ATOM 9381 C PRO A1168 -24.091 42.803 9.653 1.00 87.33 C -ATOM 9382 CB PRO A1168 -24.539 45.060 8.522 1.00 87.33 C -ATOM 9383 O PRO A1168 -22.983 42.288 9.519 1.00 87.33 O -ATOM 9384 CG PRO A1168 -25.900 45.630 8.919 1.00 87.33 C -ATOM 9385 CD PRO A1168 -26.875 44.635 8.297 1.00 87.33 C -ATOM 9386 N LYS A1169 -24.807 42.625 10.774 1.00 89.34 N -ATOM 9387 CA LYS A1169 -24.363 41.815 11.926 1.00 89.34 C -ATOM 9388 C LYS A1169 -24.008 40.359 11.569 1.00 89.34 C -ATOM 9389 CB LYS A1169 -25.447 41.880 13.019 1.00 89.34 C -ATOM 9390 O LYS A1169 -23.144 39.784 12.221 1.00 89.34 O -ATOM 9391 CG LYS A1169 -25.026 41.163 14.314 1.00 89.34 C -ATOM 9392 CD LYS A1169 -26.064 41.326 15.430 1.00 89.34 C -ATOM 9393 CE LYS A1169 -25.588 40.558 16.669 1.00 89.34 C -ATOM 9394 NZ LYS A1169 -26.568 40.633 17.781 1.00 89.34 N -ATOM 9395 N MET A1170 -24.658 39.771 10.561 1.00 88.88 N -ATOM 9396 CA MET A1170 -24.422 38.390 10.115 1.00 88.88 C -ATOM 9397 C MET A1170 -23.435 38.285 8.945 1.00 88.88 C -ATOM 9398 CB MET A1170 -25.755 37.711 9.748 1.00 88.88 C -ATOM 9399 O MET A1170 -22.993 37.177 8.648 1.00 88.88 O -ATOM 9400 CG MET A1170 -26.713 37.557 10.939 1.00 88.88 C -ATOM 9401 SD MET A1170 -26.058 36.698 12.405 1.00 88.88 S -ATOM 9402 CE MET A1170 -25.706 35.051 11.727 1.00 88.88 C -ATOM 9403 N GLY A1171 -23.052 39.396 8.304 1.00 91.28 N -ATOM 9404 CA GLY A1171 -22.200 39.390 7.107 1.00 91.28 C -ATOM 9405 C GLY A1171 -20.864 38.669 7.319 1.00 91.28 C -ATOM 9406 O GLY A1171 -20.525 37.768 6.558 1.00 91.28 O -ATOM 9407 N LYS A1172 -20.173 38.941 8.438 1.00 92.98 N -ATOM 9408 CA LYS A1172 -18.950 38.214 8.850 1.00 92.98 C -ATOM 9409 C LYS A1172 -19.167 36.716 9.077 1.00 92.98 C -ATOM 9410 CB LYS A1172 -18.344 38.852 10.113 1.00 92.98 C -ATOM 9411 O LYS A1172 -18.284 35.919 8.784 1.00 92.98 O -ATOM 9412 CG LYS A1172 -17.721 40.219 9.806 1.00 92.98 C -ATOM 9413 CD LYS A1172 -16.913 40.783 10.981 1.00 92.98 C -ATOM 9414 CE LYS A1172 -16.228 42.065 10.494 1.00 92.98 C -ATOM 9415 NZ LYS A1172 -15.141 42.521 11.393 1.00 92.98 N -ATOM 9416 N THR A1173 -20.328 36.323 9.597 1.00 92.25 N -ATOM 9417 CA THR A1173 -20.661 34.910 9.821 1.00 92.25 C -ATOM 9418 C THR A1173 -20.907 34.190 8.499 1.00 92.25 C -ATOM 9419 CB THR A1173 -21.882 34.777 10.741 1.00 92.25 C -ATOM 9420 O THR A1173 -20.385 33.097 8.309 1.00 92.25 O -ATOM 9421 CG2 THR A1173 -22.184 33.334 11.135 1.00 92.25 C -ATOM 9422 OG1 THR A1173 -21.663 35.486 11.939 1.00 92.25 O -ATOM 9423 N ILE A1174 -21.652 34.804 7.576 1.00 92.46 N -ATOM 9424 CA ILE A1174 -21.934 34.229 6.253 1.00 92.46 C -ATOM 9425 C ILE A1174 -20.650 34.150 5.427 1.00 92.46 C -ATOM 9426 CB ILE A1174 -23.022 35.039 5.525 1.00 92.46 C -ATOM 9427 O ILE A1174 -20.358 33.086 4.903 1.00 92.46 O -ATOM 9428 CG1 ILE A1174 -24.347 35.030 6.316 1.00 92.46 C -ATOM 9429 CG2 ILE A1174 -23.276 34.482 4.111 1.00 92.46 C -ATOM 9430 CD1 ILE A1174 -25.180 36.274 6.014 1.00 92.46 C -ATOM 9431 N HIS A1175 -19.839 35.212 5.401 1.00 94.16 N -ATOM 9432 CA HIS A1175 -18.529 35.219 4.743 1.00 94.16 C -ATOM 9433 C HIS A1175 -17.636 34.067 5.222 1.00 94.16 C -ATOM 9434 CB HIS A1175 -17.854 36.563 5.023 1.00 94.16 C -ATOM 9435 O HIS A1175 -16.993 33.421 4.398 1.00 94.16 O -ATOM 9436 CG HIS A1175 -16.580 36.808 4.253 1.00 94.16 C -ATOM 9437 CD2 HIS A1175 -16.410 37.767 3.293 1.00 94.16 C -ATOM 9438 ND1 HIS A1175 -15.359 36.183 4.415 1.00 94.16 N -ATOM 9439 CE1 HIS A1175 -14.475 36.784 3.597 1.00 94.16 C -ATOM 9440 NE2 HIS A1175 -15.063 37.795 2.945 1.00 94.16 N -ATOM 9441 N LYS A1176 -17.631 33.756 6.534 1.00 93.85 N -ATOM 9442 CA LYS A1176 -16.931 32.562 7.034 1.00 93.85 C -ATOM 9443 C LYS A1176 -17.510 31.288 6.415 1.00 93.85 C -ATOM 9444 CB LYS A1176 -16.907 32.462 8.578 1.00 93.85 C -ATOM 9445 O LYS A1176 -16.746 30.479 5.922 1.00 93.85 O -ATOM 9446 CG LYS A1176 -15.783 31.482 8.985 1.00 93.85 C -ATOM 9447 CD LYS A1176 -15.865 30.818 10.370 1.00 93.85 C -ATOM 9448 CE LYS A1176 -14.650 29.863 10.448 1.00 93.85 C -ATOM 9449 NZ LYS A1176 -14.773 28.751 11.433 1.00 93.85 N -ATOM 9450 N TYR A1177 -18.829 31.096 6.426 1.00 94.06 N -ATOM 9451 CA TYR A1177 -19.435 29.869 5.890 1.00 94.06 C -ATOM 9452 C TYR A1177 -19.343 29.725 4.362 1.00 94.06 C -ATOM 9453 CB TYR A1177 -20.872 29.709 6.395 1.00 94.06 C -ATOM 9454 O TYR A1177 -19.335 28.598 3.890 1.00 94.06 O -ATOM 9455 CG TYR A1177 -20.961 29.302 7.855 1.00 94.06 C -ATOM 9456 CD1 TYR A1177 -20.511 28.031 8.259 1.00 94.06 C -ATOM 9457 CD2 TYR A1177 -21.503 30.182 8.807 1.00 94.06 C -ATOM 9458 CE1 TYR A1177 -20.606 27.639 9.608 1.00 94.06 C -ATOM 9459 CE2 TYR A1177 -21.618 29.794 10.155 1.00 94.06 C -ATOM 9460 OH TYR A1177 -21.273 28.154 11.862 1.00 94.06 O -ATOM 9461 CZ TYR A1177 -21.167 28.519 10.557 1.00 94.06 C -ATOM 9462 N VAL A1178 -19.213 30.818 3.605 1.00 94.44 N -ATOM 9463 CA VAL A1178 -18.863 30.777 2.171 1.00 94.44 C -ATOM 9464 C VAL A1178 -17.439 30.240 1.996 1.00 94.44 C -ATOM 9465 CB VAL A1178 -19.038 32.168 1.528 1.00 94.44 C -ATOM 9466 O VAL A1178 -17.238 29.264 1.291 1.00 94.44 O -ATOM 9467 CG1 VAL A1178 -18.523 32.242 0.090 1.00 94.44 C -ATOM 9468 CG2 VAL A1178 -20.520 32.574 1.511 1.00 94.44 C -ATOM 9469 N HIS A1179 -16.467 30.773 2.739 1.00 94.38 N -ATOM 9470 CA HIS A1179 -15.074 30.306 2.679 1.00 94.38 C -ATOM 9471 C HIS A1179 -14.834 28.956 3.394 1.00 94.38 C -ATOM 9472 CB HIS A1179 -14.152 31.407 3.225 1.00 94.38 C -ATOM 9473 O HIS A1179 -13.746 28.405 3.294 1.00 94.38 O -ATOM 9474 CG HIS A1179 -14.100 32.654 2.370 1.00 94.38 C -ATOM 9475 CD2 HIS A1179 -13.026 33.087 1.639 1.00 94.38 C -ATOM 9476 ND1 HIS A1179 -15.111 33.573 2.179 1.00 94.38 N -ATOM 9477 CE1 HIS A1179 -14.664 34.523 1.339 1.00 94.38 C -ATOM 9478 NE2 HIS A1179 -13.381 34.296 1.037 1.00 94.38 N -ATOM 9479 N LEU A1180 -15.821 28.419 4.124 1.00 94.76 N -ATOM 9480 CA LEU A1180 -15.843 27.041 4.646 1.00 94.76 C -ATOM 9481 C LEU A1180 -16.615 26.078 3.725 1.00 94.76 C -ATOM 9482 CB LEU A1180 -16.494 26.994 6.044 1.00 94.76 C -ATOM 9483 O LEU A1180 -16.849 24.938 4.119 1.00 94.76 O -ATOM 9484 CG LEU A1180 -15.744 27.625 7.222 1.00 94.76 C -ATOM 9485 CD1 LEU A1180 -16.631 27.467 8.464 1.00 94.76 C -ATOM 9486 CD2 LEU A1180 -14.404 26.962 7.503 1.00 94.76 C -ATOM 9487 N PHE A1181 -17.107 26.533 2.572 1.00 95.17 N -ATOM 9488 CA PHE A1181 -17.745 25.662 1.593 1.00 95.17 C -ATOM 9489 C PHE A1181 -16.676 25.155 0.619 1.00 95.17 C -ATOM 9490 CB PHE A1181 -18.869 26.419 0.885 1.00 95.17 C -ATOM 9491 O PHE A1181 -15.961 25.995 0.064 1.00 95.17 O -ATOM 9492 CG PHE A1181 -19.713 25.531 0.001 1.00 95.17 C -ATOM 9493 CD1 PHE A1181 -19.418 25.396 -1.368 1.00 95.17 C -ATOM 9494 CD2 PHE A1181 -20.798 24.830 0.557 1.00 95.17 C -ATOM 9495 CE1 PHE A1181 -20.238 24.606 -2.189 1.00 95.17 C -ATOM 9496 CE2 PHE A1181 -21.607 24.030 -0.264 1.00 95.17 C -ATOM 9497 CZ PHE A1181 -21.337 23.928 -1.638 1.00 95.17 C -ATOM 9498 N PRO A1182 -16.533 23.831 0.413 1.00 94.04 N -ATOM 9499 CA PRO A1182 -15.482 23.304 -0.446 1.00 94.04 C -ATOM 9500 C PRO A1182 -15.581 23.838 -1.877 1.00 94.04 C -ATOM 9501 CB PRO A1182 -15.590 21.778 -0.380 1.00 94.04 C -ATOM 9502 O PRO A1182 -16.605 23.681 -2.542 1.00 94.04 O -ATOM 9503 CG PRO A1182 -16.243 21.543 0.976 1.00 94.04 C -ATOM 9504 CD PRO A1182 -17.189 22.734 1.115 1.00 94.04 C -ATOM 9505 N LYS A1183 -14.486 24.437 -2.341 1.00 93.80 N -ATOM 9506 CA LYS A1183 -14.264 24.892 -3.714 1.00 93.80 C -ATOM 9507 C LYS A1183 -12.870 24.439 -4.136 1.00 93.80 C -ATOM 9508 CB LYS A1183 -14.459 26.420 -3.780 1.00 93.80 C -ATOM 9509 O LYS A1183 -11.929 24.480 -3.344 1.00 93.80 O -ATOM 9510 CG LYS A1183 -14.076 27.040 -5.135 1.00 93.80 C -ATOM 9511 CD LYS A1183 -14.365 28.550 -5.154 1.00 93.80 C -ATOM 9512 CE LYS A1183 -13.862 29.224 -6.441 1.00 93.80 C -ATOM 9513 NZ LYS A1183 -12.385 29.308 -6.467 1.00 93.80 N -ATOM 9514 N LEU A1184 -12.748 23.973 -5.371 1.00 94.18 N -ATOM 9515 CA LEU A1184 -11.481 23.586 -5.980 1.00 94.18 C -ATOM 9516 C LEU A1184 -11.282 24.451 -7.219 1.00 94.18 C -ATOM 9517 CB LEU A1184 -11.498 22.088 -6.340 1.00 94.18 C -ATOM 9518 O LEU A1184 -12.227 24.654 -7.978 1.00 94.18 O -ATOM 9519 CG LEU A1184 -11.709 21.116 -5.162 1.00 94.18 C -ATOM 9520 CD1 LEU A1184 -11.756 19.683 -5.690 1.00 94.18 C -ATOM 9521 CD2 LEU A1184 -10.606 21.202 -4.104 1.00 94.18 C -ATOM 9522 N GLU A1185 -10.074 24.953 -7.432 1.00 94.62 N -ATOM 9523 CA GLU A1185 -9.690 25.504 -8.728 1.00 94.62 C -ATOM 9524 C GLU A1185 -8.971 24.428 -9.539 1.00 94.62 C -ATOM 9525 CB GLU A1185 -8.910 26.820 -8.593 1.00 94.62 C -ATOM 9526 O GLU A1185 -8.262 23.581 -8.990 1.00 94.62 O -ATOM 9527 CG GLU A1185 -9.748 27.841 -7.803 1.00 94.62 C -ATOM 9528 CD GLU A1185 -9.552 29.295 -8.246 1.00 94.62 C -ATOM 9529 OE1 GLU A1185 -10.603 29.981 -8.329 1.00 94.62 O -ATOM 9530 OE2 GLU A1185 -8.403 29.713 -8.483 1.00 94.62 O -ATOM 9531 N LEU A1186 -9.229 24.429 -10.845 1.00 95.07 N -ATOM 9532 CA LEU A1186 -8.763 23.416 -11.782 1.00 95.07 C -ATOM 9533 C LEU A1186 -8.003 24.112 -12.907 1.00 95.07 C -ATOM 9534 CB LEU A1186 -9.958 22.630 -12.360 1.00 95.07 C -ATOM 9535 O LEU A1186 -8.569 24.964 -13.595 1.00 95.07 O -ATOM 9536 CG LEU A1186 -10.925 21.982 -11.355 1.00 95.07 C -ATOM 9537 CD1 LEU A1186 -12.048 21.304 -12.143 1.00 95.07 C -ATOM 9538 CD2 LEU A1186 -10.258 20.939 -10.460 1.00 95.07 C -ATOM 9539 N SER A1187 -6.759 23.710 -13.138 1.00 95.28 N -ATOM 9540 CA SER A1187 -6.033 24.026 -14.368 1.00 95.28 C -ATOM 9541 C SER A1187 -5.633 22.731 -15.072 1.00 95.28 C -ATOM 9542 CB SER A1187 -4.862 24.977 -14.099 1.00 95.28 C -ATOM 9543 O SER A1187 -5.523 21.676 -14.445 1.00 95.28 O -ATOM 9544 OG SER A1187 -3.859 24.358 -13.330 1.00 95.28 O -ATOM 9545 N VAL A1188 -5.504 22.784 -16.399 1.00 93.71 N -ATOM 9546 CA VAL A1188 -5.253 21.594 -17.214 1.00 93.71 C -ATOM 9547 C VAL A1188 -4.174 21.856 -18.255 1.00 93.71 C -ATOM 9548 CB VAL A1188 -6.559 21.042 -17.819 1.00 93.71 C -ATOM 9549 O VAL A1188 -4.244 22.838 -18.993 1.00 93.71 O -ATOM 9550 CG1 VAL A1188 -7.168 21.896 -18.942 1.00 93.71 C -ATOM 9551 CG2 VAL A1188 -6.360 19.622 -18.342 1.00 93.71 C -ATOM 9552 N HIS A1189 -3.203 20.949 -18.329 1.00 90.75 N -ATOM 9553 CA HIS A1189 -2.230 20.866 -19.414 1.00 90.75 C -ATOM 9554 C HIS A1189 -2.564 19.673 -20.316 1.00 90.75 C -ATOM 9555 CB HIS A1189 -0.810 20.826 -18.841 1.00 90.75 C -ATOM 9556 O HIS A1189 -2.992 18.615 -19.843 1.00 90.75 O -ATOM 9557 CG HIS A1189 0.260 20.877 -19.899 1.00 90.75 C -ATOM 9558 CD2 HIS A1189 1.423 20.167 -19.885 1.00 90.75 C -ATOM 9559 ND1 HIS A1189 0.222 21.674 -21.047 1.00 90.75 N -ATOM 9560 CE1 HIS A1189 1.382 21.443 -21.684 1.00 90.75 C -ATOM 9561 NE2 HIS A1189 2.120 20.542 -21.011 1.00 90.75 N -ATOM 9562 N LEU A1190 -2.433 19.864 -21.631 1.00 90.92 N -ATOM 9563 CA LEU A1190 -2.936 18.945 -22.655 1.00 90.92 C -ATOM 9564 C LEU A1190 -1.816 18.566 -23.619 1.00 90.92 C -ATOM 9565 CB LEU A1190 -4.101 19.592 -23.427 1.00 90.92 C -ATOM 9566 O LEU A1190 -1.381 19.379 -24.430 1.00 90.92 O -ATOM 9567 CG LEU A1190 -5.323 19.998 -22.590 1.00 90.92 C -ATOM 9568 CD1 LEU A1190 -6.337 20.666 -23.523 1.00 90.92 C -ATOM 9569 CD2 LEU A1190 -5.980 18.803 -21.893 1.00 90.92 C -ATOM 9570 N GLN A1191 -1.394 17.306 -23.570 1.00 90.13 N -ATOM 9571 CA GLN A1191 -0.297 16.796 -24.388 1.00 90.13 C -ATOM 9572 C GLN A1191 -0.795 15.635 -25.262 1.00 90.13 C -ATOM 9573 CB GLN A1191 0.865 16.397 -23.471 1.00 90.13 C -ATOM 9574 O GLN A1191 -1.002 14.527 -24.758 1.00 90.13 O -ATOM 9575 CG GLN A1191 1.577 17.624 -22.877 1.00 90.13 C -ATOM 9576 CD GLN A1191 2.828 17.229 -22.101 1.00 90.13 C -ATOM 9577 NE2 GLN A1191 3.941 17.900 -22.297 1.00 90.13 N -ATOM 9578 OE1 GLN A1191 2.822 16.284 -21.324 1.00 90.13 O -ATOM 9579 N PRO A1192 -1.051 15.837 -26.568 1.00 92.94 N -ATOM 9580 CA PRO A1192 -1.415 14.729 -27.447 1.00 92.94 C -ATOM 9581 C PRO A1192 -0.261 13.719 -27.529 1.00 92.94 C -ATOM 9582 CB PRO A1192 -1.793 15.362 -28.789 1.00 92.94 C -ATOM 9583 O PRO A1192 0.888 14.102 -27.707 1.00 92.94 O -ATOM 9584 CG PRO A1192 -1.109 16.730 -28.770 1.00 92.94 C -ATOM 9585 CD PRO A1192 -1.029 17.100 -27.292 1.00 92.94 C -ATOM 9586 N ILE A1193 -0.564 12.426 -27.378 1.00 91.28 N -ATOM 9587 CA ILE A1193 0.432 11.332 -27.360 1.00 91.28 C -ATOM 9588 C ILE A1193 0.351 10.499 -28.643 1.00 91.28 C -ATOM 9589 CB ILE A1193 0.219 10.447 -26.107 1.00 91.28 C -ATOM 9590 O ILE A1193 1.353 10.037 -29.179 1.00 91.28 O -ATOM 9591 CG1 ILE A1193 0.262 11.232 -24.781 1.00 91.28 C -ATOM 9592 CG2 ILE A1193 1.226 9.286 -26.046 1.00 91.28 C -ATOM 9593 CD1 ILE A1193 1.559 12.006 -24.513 1.00 91.28 C -ATOM 9594 N THR A1194 -0.863 10.311 -29.160 1.00 90.39 N -ATOM 9595 CA THR A1194 -1.129 9.738 -30.486 1.00 90.39 C -ATOM 9596 C THR A1194 -2.348 10.436 -31.089 1.00 90.39 C -ATOM 9597 CB THR A1194 -1.386 8.216 -30.438 1.00 90.39 C -ATOM 9598 O THR A1194 -3.048 11.175 -30.397 1.00 90.39 O -ATOM 9599 CG2 THR A1194 -0.305 7.387 -29.750 1.00 90.39 C -ATOM 9600 OG1 THR A1194 -2.604 7.936 -29.789 1.00 90.39 O -ATOM 9601 N ARG A1195 -2.688 10.141 -32.351 1.00 90.63 N -ATOM 9602 CA ARG A1195 -3.952 10.599 -32.965 1.00 90.63 C -ATOM 9603 C ARG A1195 -5.225 10.126 -32.253 1.00 90.63 C -ATOM 9604 CB ARG A1195 -4.024 10.187 -34.442 1.00 90.63 C -ATOM 9605 O ARG A1195 -6.299 10.592 -32.601 1.00 90.63 O -ATOM 9606 CG ARG A1195 -2.969 10.909 -35.280 1.00 90.63 C -ATOM 9607 CD ARG A1195 -3.272 10.798 -36.778 1.00 90.63 C -ATOM 9608 NE ARG A1195 -4.414 11.638 -37.183 1.00 90.63 N -ATOM 9609 NH1 ARG A1195 -3.319 13.669 -37.314 1.00 90.63 N -ATOM 9610 NH2 ARG A1195 -5.487 13.495 -37.835 1.00 90.63 N -ATOM 9611 CZ ARG A1195 -4.389 12.930 -37.443 1.00 90.63 C -ATOM 9612 N SER A1196 -5.121 9.203 -31.297 1.00 89.87 N -ATOM 9613 CA SER A1196 -6.258 8.656 -30.550 1.00 89.87 C -ATOM 9614 C SER A1196 -6.003 8.535 -29.039 1.00 89.87 C -ATOM 9615 CB SER A1196 -6.732 7.354 -31.206 1.00 89.87 C -ATOM 9616 O SER A1196 -6.703 7.785 -28.358 1.00 89.87 O -ATOM 9617 OG SER A1196 -5.672 6.415 -31.331 1.00 89.87 O -ATOM 9618 N THR A1197 -5.005 9.250 -28.500 1.00 91.11 N -ATOM 9619 CA THR A1197 -4.786 9.406 -27.050 1.00 91.11 C -ATOM 9620 C THR A1197 -4.286 10.809 -26.733 1.00 91.11 C -ATOM 9621 CB THR A1197 -3.741 8.443 -26.451 1.00 91.11 C -ATOM 9622 O THR A1197 -3.237 11.221 -27.236 1.00 91.11 O -ATOM 9623 CG2 THR A1197 -3.838 8.401 -24.925 1.00 91.11 C -ATOM 9624 OG1 THR A1197 -3.873 7.108 -26.873 1.00 91.11 O -ATOM 9625 N LEU A1198 -4.971 11.484 -25.816 1.00 92.24 N -ATOM 9626 CA LEU A1198 -4.531 12.723 -25.185 1.00 92.24 C -ATOM 9627 C LEU A1198 -4.073 12.422 -23.748 1.00 92.24 C -ATOM 9628 CB LEU A1198 -5.719 13.700 -25.262 1.00 92.24 C -ATOM 9629 O LEU A1198 -4.821 11.797 -22.996 1.00 92.24 O -ATOM 9630 CG LEU A1198 -5.460 15.123 -24.746 1.00 92.24 C -ATOM 9631 CD1 LEU A1198 -4.390 15.832 -25.570 1.00 92.24 C -ATOM 9632 CD2 LEU A1198 -6.746 15.933 -24.859 1.00 92.24 C -ATOM 9633 N LYS A1199 -2.860 12.844 -23.367 1.00 92.17 N -ATOM 9634 CA LYS A1199 -2.436 12.941 -21.961 1.00 92.17 C -ATOM 9635 C LYS A1199 -3.023 14.229 -21.397 1.00 92.17 C -ATOM 9636 CB LYS A1199 -0.898 12.919 -21.850 1.00 92.17 C -ATOM 9637 O LYS A1199 -2.948 15.282 -22.033 1.00 92.17 O -ATOM 9638 CG LYS A1199 -0.322 13.106 -20.433 1.00 92.17 C -ATOM 9639 CD LYS A1199 1.202 13.338 -20.480 1.00 92.17 C -ATOM 9640 CE LYS A1199 1.725 13.724 -19.089 1.00 92.17 C -ATOM 9641 NZ LYS A1199 2.869 14.675 -19.113 1.00 92.17 N -ATOM 9642 N VAL A1200 -3.608 14.119 -20.215 1.00 92.11 N -ATOM 9643 CA VAL A1200 -4.234 15.216 -19.488 1.00 92.11 C -ATOM 9644 C VAL A1200 -3.581 15.285 -18.117 1.00 92.11 C -ATOM 9645 CB VAL A1200 -5.750 14.993 -19.375 1.00 92.11 C -ATOM 9646 O VAL A1200 -3.565 14.298 -17.379 1.00 92.11 O -ATOM 9647 CG1 VAL A1200 -6.432 16.164 -18.666 1.00 92.11 C -ATOM 9648 CG2 VAL A1200 -6.417 14.836 -20.751 1.00 92.11 C -ATOM 9649 N GLU A1201 -3.036 16.449 -17.793 1.00 92.08 N -ATOM 9650 CA GLU A1201 -2.497 16.762 -16.475 1.00 92.08 C -ATOM 9651 C GLU A1201 -3.407 17.791 -15.824 1.00 92.08 C -ATOM 9652 CB GLU A1201 -1.043 17.231 -16.604 1.00 92.08 C -ATOM 9653 O GLU A1201 -3.493 18.932 -16.271 1.00 92.08 O -ATOM 9654 CG GLU A1201 -0.171 15.993 -16.808 1.00 92.08 C -ATOM 9655 CD GLU A1201 1.307 16.286 -17.038 1.00 92.08 C -ATOM 9656 OE1 GLU A1201 2.101 15.405 -16.636 1.00 92.08 O -ATOM 9657 OE2 GLU A1201 1.646 17.187 -17.831 1.00 92.08 O -ATOM 9658 N LEU A1202 -4.140 17.345 -14.807 1.00 93.48 N -ATOM 9659 CA LEU A1202 -5.080 18.147 -14.042 1.00 93.48 C -ATOM 9660 C LEU A1202 -4.410 18.571 -12.735 1.00 93.48 C -ATOM 9661 CB LEU A1202 -6.345 17.298 -13.814 1.00 93.48 C -ATOM 9662 O LEU A1202 -4.128 17.725 -11.884 1.00 93.48 O -ATOM 9663 CG LEU A1202 -7.447 17.998 -12.999 1.00 93.48 C -ATOM 9664 CD1 LEU A1202 -8.061 19.177 -13.754 1.00 93.48 C -ATOM 9665 CD2 LEU A1202 -8.559 16.994 -12.691 1.00 93.48 C -ATOM 9666 N THR A1203 -4.195 19.872 -12.561 1.00 94.81 N -ATOM 9667 CA THR A1203 -3.771 20.447 -11.282 1.00 94.81 C -ATOM 9668 C THR A1203 -5.006 20.903 -10.518 1.00 94.81 C -ATOM 9669 CB THR A1203 -2.778 21.598 -11.470 1.00 94.81 C -ATOM 9670 O THR A1203 -5.828 21.662 -11.037 1.00 94.81 O -ATOM 9671 CG2 THR A1203 -2.261 22.159 -10.144 1.00 94.81 C -ATOM 9672 OG1 THR A1203 -1.650 21.135 -12.173 1.00 94.81 O -ATOM 9673 N ILE A1204 -5.142 20.417 -9.284 1.00 94.29 N -ATOM 9674 CA ILE A1204 -6.227 20.757 -8.365 1.00 94.29 C -ATOM 9675 C ILE A1204 -5.661 21.590 -7.214 1.00 94.29 C -ATOM 9676 CB ILE A1204 -6.947 19.482 -7.865 1.00 94.29 C -ATOM 9677 O ILE A1204 -4.884 21.083 -6.400 1.00 94.29 O -ATOM 9678 CG1 ILE A1204 -7.445 18.624 -9.053 1.00 94.29 C -ATOM 9679 CG2 ILE A1204 -8.105 19.874 -6.929 1.00 94.29 C -ATOM 9680 CD1 ILE A1204 -8.319 17.424 -8.670 1.00 94.29 C -ATOM 9681 N THR A1205 -6.111 22.839 -7.110 1.00 95.05 N -ATOM 9682 CA THR A1205 -5.709 23.784 -6.058 1.00 95.05 C -ATOM 9683 C THR A1205 -6.897 24.018 -5.109 1.00 95.05 C -ATOM 9684 CB THR A1205 -5.169 25.088 -6.673 1.00 95.05 C -ATOM 9685 O THR A1205 -7.943 24.505 -5.551 1.00 95.05 O -ATOM 9686 CG2 THR A1205 -4.626 26.049 -5.618 1.00 95.05 C -ATOM 9687 OG1 THR A1205 -4.120 24.761 -7.562 1.00 95.05 O -ATOM 9688 N PRO A1206 -6.815 23.642 -3.815 1.00 94.25 N -ATOM 9689 CA PRO A1206 -7.922 23.833 -2.872 1.00 94.25 C -ATOM 9690 C PRO A1206 -8.145 25.311 -2.507 1.00 94.25 C -ATOM 9691 CB PRO A1206 -7.578 22.977 -1.641 1.00 94.25 C -ATOM 9692 O PRO A1206 -7.290 25.929 -1.877 1.00 94.25 O -ATOM 9693 CG PRO A1206 -6.551 21.970 -2.159 1.00 94.25 C -ATOM 9694 CD PRO A1206 -5.807 22.772 -3.222 1.00 94.25 C -ATOM 9695 N ASP A1207 -9.323 25.861 -2.822 1.00 94.16 N -ATOM 9696 CA ASP A1207 -9.706 27.249 -2.505 1.00 94.16 C -ATOM 9697 C ASP A1207 -10.817 27.299 -1.442 1.00 94.16 C -ATOM 9698 CB ASP A1207 -10.037 28.036 -3.781 1.00 94.16 C -ATOM 9699 O ASP A1207 -11.932 27.776 -1.658 1.00 94.16 O -ATOM 9700 CG ASP A1207 -10.394 29.498 -3.468 1.00 94.16 C -ATOM 9701 OD1 ASP A1207 -9.768 30.086 -2.556 1.00 94.16 O -ATOM 9702 OD2 ASP A1207 -11.320 30.013 -4.138 1.00 94.16 O -ATOM 9703 N PHE A1208 -10.534 26.734 -0.266 1.00 94.25 N -ATOM 9704 CA PHE A1208 -11.412 26.844 0.899 1.00 94.25 C -ATOM 9705 C PHE A1208 -10.642 26.708 2.216 1.00 94.25 C -ATOM 9706 CB PHE A1208 -12.573 25.838 0.820 1.00 94.25 C -ATOM 9707 O PHE A1208 -9.601 26.060 2.311 1.00 94.25 O -ATOM 9708 CG PHE A1208 -12.203 24.375 0.970 1.00 94.25 C -ATOM 9709 CD1 PHE A1208 -11.579 23.691 -0.089 1.00 94.25 C -ATOM 9710 CD2 PHE A1208 -12.540 23.676 2.146 1.00 94.25 C -ATOM 9711 CE1 PHE A1208 -11.315 22.315 0.010 1.00 94.25 C -ATOM 9712 CE2 PHE A1208 -12.262 22.302 2.252 1.00 94.25 C -ATOM 9713 CZ PHE A1208 -11.664 21.619 1.180 1.00 94.25 C -ATOM 9714 N GLN A1209 -11.173 27.306 3.282 1.00 93.38 N -ATOM 9715 CA GLN A1209 -10.639 27.148 4.628 1.00 93.38 C -ATOM 9716 C GLN A1209 -11.087 25.806 5.218 1.00 93.38 C -ATOM 9717 CB GLN A1209 -11.044 28.351 5.502 1.00 93.38 C -ATOM 9718 O GLN A1209 -12.269 25.600 5.505 1.00 93.38 O -ATOM 9719 CG GLN A1209 -10.655 28.151 6.977 1.00 93.38 C -ATOM 9720 CD GLN A1209 -10.737 29.437 7.793 1.00 93.38 C -ATOM 9721 NE2 GLN A1209 -9.629 30.125 7.967 1.00 93.38 N -ATOM 9722 OE1 GLN A1209 -11.774 29.844 8.312 1.00 93.38 O -ATOM 9723 N TRP A1210 -10.130 24.922 5.506 1.00 93.26 N -ATOM 9724 CA TRP A1210 -10.426 23.698 6.245 1.00 93.26 C -ATOM 9725 C TRP A1210 -10.869 23.993 7.689 1.00 93.26 C -ATOM 9726 CB TRP A1210 -9.247 22.720 6.204 1.00 93.26 C -ATOM 9727 O TRP A1210 -10.283 24.801 8.412 1.00 93.26 O -ATOM 9728 CG TRP A1210 -9.644 21.292 6.440 1.00 93.26 C -ATOM 9729 CD1 TRP A1210 -9.816 20.685 7.639 1.00 93.26 C -ATOM 9730 CD2 TRP A1210 -9.921 20.268 5.435 1.00 93.26 C -ATOM 9731 CE2 TRP A1210 -10.250 19.054 6.106 1.00 93.26 C -ATOM 9732 CE3 TRP A1210 -9.911 20.237 4.024 1.00 93.26 C -ATOM 9733 NE1 TRP A1210 -10.213 19.374 7.444 1.00 93.26 N -ATOM 9734 CH2 TRP A1210 -10.438 17.857 4.021 1.00 93.26 C -ATOM 9735 CZ2 TRP A1210 -10.517 17.863 5.422 1.00 93.26 C -ATOM 9736 CZ3 TRP A1210 -10.144 19.039 3.326 1.00 93.26 C -ATOM 9737 N ASP A1211 -11.898 23.274 8.129 1.00 91.82 N -ATOM 9738 CA ASP A1211 -12.355 23.178 9.520 1.00 91.82 C -ATOM 9739 C ASP A1211 -12.749 21.717 9.750 1.00 91.82 C -ATOM 9740 CB ASP A1211 -13.514 24.170 9.794 1.00 91.82 C -ATOM 9741 O ASP A1211 -13.714 21.225 9.164 1.00 91.82 O -ATOM 9742 CG ASP A1211 -14.021 24.245 11.253 1.00 91.82 C -ATOM 9743 OD1 ASP A1211 -13.803 23.289 12.036 1.00 91.82 O -ATOM 9744 OD2 ASP A1211 -14.660 25.277 11.603 1.00 91.82 O -ATOM 9745 N GLU A1212 -11.990 21.009 10.583 1.00 86.81 N -ATOM 9746 CA GLU A1212 -12.198 19.592 10.910 1.00 86.81 C -ATOM 9747 C GLU A1212 -13.611 19.329 11.471 1.00 86.81 C -ATOM 9748 CB GLU A1212 -11.107 19.234 11.928 1.00 86.81 C -ATOM 9749 O GLU A1212 -14.192 18.270 11.257 1.00 86.81 O -ATOM 9750 CG GLU A1212 -11.003 17.749 12.301 1.00 86.81 C -ATOM 9751 CD GLU A1212 -9.929 17.512 13.380 1.00 86.81 C -ATOM 9752 OE1 GLU A1212 -9.486 16.352 13.510 1.00 86.81 O -ATOM 9753 OE2 GLU A1212 -9.595 18.483 14.103 1.00 86.81 O -ATOM 9754 N LYS A1213 -14.247 20.331 12.099 1.00 87.88 N -ATOM 9755 CA LYS A1213 -15.613 20.246 12.662 1.00 87.88 C -ATOM 9756 C LYS A1213 -16.717 20.497 11.624 1.00 87.88 C -ATOM 9757 CB LYS A1213 -15.735 21.201 13.859 1.00 87.88 C -ATOM 9758 O LYS A1213 -17.866 20.781 12.001 1.00 87.88 O -ATOM 9759 CG LYS A1213 -14.700 20.881 14.942 1.00 87.88 C -ATOM 9760 CD LYS A1213 -14.673 21.957 16.026 1.00 87.88 C -ATOM 9761 CE LYS A1213 -13.545 21.562 16.981 1.00 87.88 C -ATOM 9762 NZ LYS A1213 -13.212 22.641 17.937 1.00 87.88 N -ATOM 9763 N VAL A1214 -16.342 20.469 10.348 1.00 88.29 N -ATOM 9764 CA VAL A1214 -17.175 20.640 9.151 1.00 88.29 C -ATOM 9765 C VAL A1214 -16.831 19.554 8.127 1.00 88.29 C -ATOM 9766 CB VAL A1214 -16.964 22.051 8.559 1.00 88.29 C -ATOM 9767 O VAL A1214 -17.737 18.862 7.677 1.00 88.29 O -ATOM 9768 CG1 VAL A1214 -17.630 22.244 7.199 1.00 88.29 C -ATOM 9769 CG2 VAL A1214 -17.510 23.134 9.504 1.00 88.29 C -ATOM 9770 N HIS A1215 -15.540 19.386 7.828 1.00 88.60 N -ATOM 9771 CA HIS A1215 -15.003 18.533 6.759 1.00 88.60 C -ATOM 9772 C HIS A1215 -14.470 17.173 7.254 1.00 88.60 C -ATOM 9773 CB HIS A1215 -13.861 19.315 6.095 1.00 88.60 C -ATOM 9774 O HIS A1215 -14.211 16.267 6.467 1.00 88.60 O -ATOM 9775 CG HIS A1215 -14.244 20.696 5.632 1.00 88.60 C -ATOM 9776 CD2 HIS A1215 -14.824 21.021 4.439 1.00 88.60 C -ATOM 9777 ND1 HIS A1215 -14.082 21.865 6.341 1.00 88.60 N -ATOM 9778 CE1 HIS A1215 -14.501 22.883 5.569 1.00 88.60 C -ATOM 9779 NE2 HIS A1215 -14.980 22.410 4.414 1.00 88.60 N -ATOM 9780 N GLY A1216 -14.263 17.020 8.567 1.00 85.27 N -ATOM 9781 CA GLY A1216 -13.559 15.871 9.138 1.00 85.27 C -ATOM 9782 C GLY A1216 -12.074 15.839 8.755 1.00 85.27 C -ATOM 9783 O GLY A1216 -11.426 16.880 8.609 1.00 85.27 O -ATOM 9784 N SER A1217 -11.541 14.625 8.607 1.00 80.94 N -ATOM 9785 CA SER A1217 -10.146 14.342 8.240 1.00 80.94 C -ATOM 9786 C SER A1217 -9.887 14.308 6.728 1.00 80.94 C -ATOM 9787 CB SER A1217 -9.731 13.008 8.874 1.00 80.94 C -ATOM 9788 O SER A1217 -8.748 14.513 6.300 1.00 80.94 O -ATOM 9789 OG SER A1217 -10.713 12.009 8.646 1.00 80.94 O -ATOM 9790 N SER A1218 -10.918 14.085 5.905 1.00 82.06 N -ATOM 9791 CA SER A1218 -10.796 14.017 4.444 1.00 82.06 C -ATOM 9792 C SER A1218 -12.108 14.315 3.718 1.00 82.06 C -ATOM 9793 CB SER A1218 -10.318 12.626 4.013 1.00 82.06 C -ATOM 9794 O SER A1218 -13.149 13.779 4.102 1.00 82.06 O -ATOM 9795 OG SER A1218 -11.269 11.635 4.370 1.00 82.06 O -ATOM 9796 N GLU A1219 -12.024 15.049 2.612 1.00 87.48 N -ATOM 9797 CA GLU A1219 -13.126 15.347 1.696 1.00 87.48 C -ATOM 9798 C GLU A1219 -12.928 14.624 0.367 1.00 87.48 C -ATOM 9799 CB GLU A1219 -13.283 16.861 1.478 1.00 87.48 C -ATOM 9800 O GLU A1219 -11.807 14.438 -0.109 1.00 87.48 O -ATOM 9801 CG GLU A1219 -14.062 17.527 2.619 1.00 87.48 C -ATOM 9802 CD GLU A1219 -15.555 17.143 2.676 1.00 87.48 C -ATOM 9803 OE1 GLU A1219 -16.249 17.667 3.578 1.00 87.48 O -ATOM 9804 OE2 GLU A1219 -16.038 16.350 1.830 1.00 87.48 O -ATOM 9805 N ALA A1220 -14.040 14.188 -0.214 1.00 88.03 N -ATOM 9806 CA ALA A1220 -14.059 13.285 -1.356 1.00 88.03 C -ATOM 9807 C ALA A1220 -14.672 13.955 -2.585 1.00 88.03 C -ATOM 9808 CB ALA A1220 -14.818 12.022 -0.950 1.00 88.03 C -ATOM 9809 O ALA A1220 -15.704 14.625 -2.480 1.00 88.03 O -ATOM 9810 N PHE A1221 -14.061 13.724 -3.744 1.00 92.12 N -ATOM 9811 CA PHE A1221 -14.469 14.279 -5.029 1.00 92.12 C -ATOM 9812 C PHE A1221 -14.379 13.217 -6.130 1.00 92.12 C -ATOM 9813 CB PHE A1221 -13.602 15.500 -5.379 1.00 92.12 C -ATOM 9814 O PHE A1221 -13.475 12.383 -6.138 1.00 92.12 O -ATOM 9815 CG PHE A1221 -13.646 16.639 -4.373 1.00 92.12 C -ATOM 9816 CD1 PHE A1221 -14.523 17.723 -4.569 1.00 92.12 C -ATOM 9817 CD2 PHE A1221 -12.797 16.626 -3.247 1.00 92.12 C -ATOM 9818 CE1 PHE A1221 -14.568 18.776 -3.637 1.00 92.12 C -ATOM 9819 CE2 PHE A1221 -12.841 17.679 -2.316 1.00 92.12 C -ATOM 9820 CZ PHE A1221 -13.728 18.753 -2.510 1.00 92.12 C -ATOM 9821 N TRP A1222 -15.301 13.274 -7.082 1.00 93.15 N -ATOM 9822 CA TRP A1222 -15.239 12.533 -8.336 1.00 93.15 C -ATOM 9823 C TRP A1222 -14.706 13.453 -9.422 1.00 93.15 C -ATOM 9824 CB TRP A1222 -16.628 11.997 -8.689 1.00 93.15 C -ATOM 9825 O TRP A1222 -15.244 14.542 -9.612 1.00 93.15 O -ATOM 9826 CG TRP A1222 -17.096 10.940 -7.745 1.00 93.15 C -ATOM 9827 CD1 TRP A1222 -17.832 11.145 -6.632 1.00 93.15 C -ATOM 9828 CD2 TRP A1222 -16.769 9.519 -7.761 1.00 93.15 C -ATOM 9829 CE2 TRP A1222 -17.377 8.908 -6.624 1.00 93.15 C -ATOM 9830 CE3 TRP A1222 -15.995 8.694 -8.605 1.00 93.15 C -ATOM 9831 NE1 TRP A1222 -17.978 9.952 -5.952 1.00 93.15 N -ATOM 9832 CH2 TRP A1222 -16.494 6.736 -7.230 1.00 93.15 C -ATOM 9833 CZ2 TRP A1222 -17.252 7.536 -6.355 1.00 93.15 C -ATOM 9834 CZ3 TRP A1222 -15.858 7.318 -8.342 1.00 93.15 C -ATOM 9835 N ILE A1223 -13.664 13.012 -10.118 1.00 94.37 N -ATOM 9836 CA ILE A1223 -13.169 13.629 -11.345 1.00 94.37 C -ATOM 9837 C ILE A1223 -13.805 12.843 -12.485 1.00 94.37 C -ATOM 9838 CB ILE A1223 -11.625 13.580 -11.401 1.00 94.37 C -ATOM 9839 O ILE A1223 -13.541 11.648 -12.620 1.00 94.37 O -ATOM 9840 CG1 ILE A1223 -10.990 14.271 -10.171 1.00 94.37 C -ATOM 9841 CG2 ILE A1223 -11.124 14.226 -12.709 1.00 94.37 C -ATOM 9842 CD1 ILE A1223 -9.501 13.964 -10.010 1.00 94.37 C -ATOM 9843 N LEU A1224 -14.656 13.496 -13.271 1.00 95.07 N -ATOM 9844 CA LEU A1224 -15.313 12.934 -14.448 1.00 95.07 C -ATOM 9845 C LEU A1224 -14.796 13.675 -15.681 1.00 95.07 C -ATOM 9846 CB LEU A1224 -16.845 13.072 -14.321 1.00 95.07 C -ATOM 9847 O LEU A1224 -14.845 14.905 -15.722 1.00 95.07 O -ATOM 9848 CG LEU A1224 -17.474 12.514 -13.030 1.00 95.07 C -ATOM 9849 CD1 LEU A1224 -18.991 12.698 -13.069 1.00 95.07 C -ATOM 9850 CD2 LEU A1224 -17.180 11.028 -12.820 1.00 95.07 C -ATOM 9851 N VAL A1225 -14.306 12.939 -16.675 1.00 95.39 N -ATOM 9852 CA VAL A1225 -13.993 13.485 -17.999 1.00 95.39 C -ATOM 9853 C VAL A1225 -15.094 13.052 -18.945 1.00 95.39 C -ATOM 9854 CB VAL A1225 -12.623 13.057 -18.545 1.00 95.39 C -ATOM 9855 O VAL A1225 -15.287 11.859 -19.166 1.00 95.39 O -ATOM 9856 CG1 VAL A1225 -12.224 13.988 -19.701 1.00 95.39 C -ATOM 9857 CG2 VAL A1225 -11.523 13.100 -17.482 1.00 95.39 C -ATOM 9858 N GLU A1226 -15.815 14.022 -19.478 1.00 95.28 N -ATOM 9859 CA GLU A1226 -16.979 13.838 -20.335 1.00 95.28 C -ATOM 9860 C GLU A1226 -16.676 14.305 -21.761 1.00 95.28 C -ATOM 9861 CB GLU A1226 -18.187 14.576 -19.740 1.00 95.28 C -ATOM 9862 O GLU A1226 -15.749 15.086 -21.995 1.00 95.28 O -ATOM 9863 CG GLU A1226 -18.523 14.097 -18.317 1.00 95.28 C -ATOM 9864 CD GLU A1226 -19.721 14.823 -17.698 1.00 95.28 C -ATOM 9865 OE1 GLU A1226 -20.249 14.329 -16.677 1.00 95.28 O -ATOM 9866 OE2 GLU A1226 -20.106 15.919 -18.156 1.00 95.28 O -ATOM 9867 N ASP A1227 -17.461 13.807 -22.708 1.00 93.39 N -ATOM 9868 CA ASP A1227 -17.403 14.148 -24.128 1.00 93.39 C -ATOM 9869 C ASP A1227 -17.884 15.588 -24.458 1.00 93.39 C -ATOM 9870 CB ASP A1227 -18.163 13.047 -24.895 1.00 93.39 C -ATOM 9871 O ASP A1227 -17.835 16.503 -23.632 1.00 93.39 O -ATOM 9872 CG ASP A1227 -19.658 12.966 -24.555 1.00 93.39 C -ATOM 9873 OD1 ASP A1227 -20.210 13.927 -23.977 1.00 93.39 O -ATOM 9874 OD2 ASP A1227 -20.255 11.920 -24.856 1.00 93.39 O -ATOM 9875 N VAL A1228 -18.287 15.819 -25.715 1.00 92.83 N -ATOM 9876 CA VAL A1228 -18.749 17.125 -26.224 1.00 92.83 C -ATOM 9877 C VAL A1228 -20.093 17.532 -25.628 1.00 92.83 C -ATOM 9878 CB VAL A1228 -18.916 17.083 -27.758 1.00 92.83 C -ATOM 9879 O VAL A1228 -20.309 18.711 -25.343 1.00 92.83 O -ATOM 9880 CG1 VAL A1228 -19.319 18.442 -28.351 1.00 92.83 C -ATOM 9881 CG2 VAL A1228 -17.617 16.672 -28.450 1.00 92.83 C -ATOM 9882 N ASP A1229 -20.986 16.559 -25.469 1.00 90.89 N -ATOM 9883 CA ASP A1229 -22.407 16.758 -25.184 1.00 90.89 C -ATOM 9884 C ASP A1229 -22.748 16.430 -23.716 1.00 90.89 C -ATOM 9885 CB ASP A1229 -23.215 15.979 -26.238 1.00 90.89 C -ATOM 9886 O ASP A1229 -23.877 16.627 -23.264 1.00 90.89 O -ATOM 9887 CG ASP A1229 -22.932 16.526 -27.649 1.00 90.89 C -ATOM 9888 OD1 ASP A1229 -23.332 17.687 -27.913 1.00 90.89 O -ATOM 9889 OD2 ASP A1229 -22.256 15.834 -28.445 1.00 90.89 O -ATOM 9890 N SER A1230 -21.737 16.016 -22.937 1.00 91.10 N -ATOM 9891 CA SER A1230 -21.852 15.513 -21.566 1.00 91.10 C -ATOM 9892 C SER A1230 -22.761 14.283 -21.472 1.00 91.10 C -ATOM 9893 CB SER A1230 -22.212 16.628 -20.570 1.00 91.10 C -ATOM 9894 O SER A1230 -23.572 14.185 -20.548 1.00 91.10 O -ATOM 9895 OG SER A1230 -21.256 17.672 -20.624 1.00 91.10 O -ATOM 9896 N GLU A1231 -22.639 13.347 -22.420 1.00 90.85 N -ATOM 9897 CA GLU A1231 -23.397 12.085 -22.452 1.00 90.85 C -ATOM 9898 C GLU A1231 -22.545 10.879 -22.020 1.00 90.85 C -ATOM 9899 CB GLU A1231 -24.081 11.897 -23.820 1.00 90.85 C -ATOM 9900 O GLU A1231 -22.972 10.119 -21.142 1.00 90.85 O -ATOM 9901 CG GLU A1231 -24.954 10.625 -23.836 1.00 90.85 C -ATOM 9902 CD GLU A1231 -26.109 10.644 -24.854 1.00 90.85 C -ATOM 9903 OE1 GLU A1231 -27.108 9.934 -24.575 1.00 90.85 O -ATOM 9904 OE2 GLU A1231 -26.034 11.390 -25.855 1.00 90.85 O -ATOM 9905 N VAL A1232 -21.317 10.749 -22.532 1.00 92.97 N -ATOM 9906 CA VAL A1232 -20.376 9.669 -22.196 1.00 92.97 C -ATOM 9907 C VAL A1232 -19.246 10.155 -21.280 1.00 92.97 C -ATOM 9908 CB VAL A1232 -19.808 8.994 -23.464 1.00 92.97 C -ATOM 9909 O VAL A1232 -18.565 11.145 -21.551 1.00 92.97 O -ATOM 9910 CG1 VAL A1232 -18.965 7.759 -23.107 1.00 92.97 C -ATOM 9911 CG2 VAL A1232 -20.926 8.523 -24.406 1.00 92.97 C -ATOM 9912 N ILE A1233 -18.996 9.404 -20.203 1.00 93.46 N -ATOM 9913 CA ILE A1233 -17.828 9.538 -19.324 1.00 93.46 C -ATOM 9914 C ILE A1233 -16.664 8.752 -19.941 1.00 93.46 C -ATOM 9915 CB ILE A1233 -18.122 9.052 -17.885 1.00 93.46 C -ATOM 9916 O ILE A1233 -16.616 7.524 -19.883 1.00 93.46 O -ATOM 9917 CG1 ILE A1233 -19.372 9.721 -17.274 1.00 93.46 C -ATOM 9918 CG2 ILE A1233 -16.894 9.305 -16.990 1.00 93.46 C -ATOM 9919 CD1 ILE A1233 -19.787 9.149 -15.912 1.00 93.46 C -ATOM 9920 N LEU A1234 -15.696 9.472 -20.499 1.00 91.24 N -ATOM 9921 CA LEU A1234 -14.504 8.929 -21.155 1.00 91.24 C -ATOM 9922 C LEU A1234 -13.443 8.435 -20.158 1.00 91.24 C -ATOM 9923 CB LEU A1234 -13.914 10.033 -22.050 1.00 91.24 C -ATOM 9924 O LEU A1234 -12.631 7.572 -20.487 1.00 91.24 O -ATOM 9925 CG LEU A1234 -14.890 10.607 -23.095 1.00 91.24 C -ATOM 9926 CD1 LEU A1234 -14.189 11.736 -23.835 1.00 91.24 C -ATOM 9927 CD2 LEU A1234 -15.324 9.560 -24.122 1.00 91.24 C -ATOM 9928 N HIS A1235 -13.426 9.004 -18.950 1.00 90.24 N -ATOM 9929 CA HIS A1235 -12.545 8.620 -17.847 1.00 90.24 C -ATOM 9930 C HIS A1235 -13.138 9.091 -16.511 1.00 90.24 C -ATOM 9931 CB HIS A1235 -11.154 9.237 -18.082 1.00 90.24 C -ATOM 9932 O HIS A1235 -13.735 10.166 -16.450 1.00 90.24 O -ATOM 9933 CG HIS A1235 -10.175 9.001 -16.962 1.00 90.24 C -ATOM 9934 CD2 HIS A1235 -9.863 9.878 -15.958 1.00 90.24 C -ATOM 9935 ND1 HIS A1235 -9.418 7.867 -16.764 1.00 90.24 N -ATOM 9936 CE1 HIS A1235 -8.671 8.058 -15.663 1.00 90.24 C -ATOM 9937 NE2 HIS A1235 -8.912 9.267 -15.140 1.00 90.24 N -ATOM 9938 N HIS A1236 -12.950 8.329 -15.429 1.00 90.66 N -ATOM 9939 CA HIS A1236 -13.281 8.789 -14.079 1.00 90.66 C -ATOM 9940 C HIS A1236 -12.284 8.299 -13.024 1.00 90.66 C -ATOM 9941 CB HIS A1236 -14.725 8.411 -13.703 1.00 90.66 C -ATOM 9942 O HIS A1236 -11.859 7.142 -13.051 1.00 90.66 O -ATOM 9943 CG HIS A1236 -14.991 6.933 -13.531 1.00 90.66 C -ATOM 9944 CD2 HIS A1236 -14.703 6.189 -12.419 1.00 90.66 C -ATOM 9945 ND1 HIS A1236 -15.628 6.092 -14.418 1.00 90.66 N -ATOM 9946 CE1 HIS A1236 -15.711 4.875 -13.852 1.00 90.66 C -ATOM 9947 NE2 HIS A1236 -15.154 4.884 -12.629 1.00 90.66 N -ATOM 9948 N GLU A1237 -11.972 9.153 -12.045 1.00 85.72 N -ATOM 9949 CA GLU A1237 -11.182 8.799 -10.858 1.00 85.72 C -ATOM 9950 C GLU A1237 -11.741 9.438 -9.573 1.00 85.72 C -ATOM 9951 CB GLU A1237 -9.671 9.077 -11.063 1.00 85.72 C -ATOM 9952 O GLU A1237 -12.421 10.465 -9.588 1.00 85.72 O -ATOM 9953 CG GLU A1237 -9.046 7.950 -11.910 1.00 85.72 C -ATOM 9954 CD GLU A1237 -7.518 7.942 -12.059 1.00 85.72 C -ATOM 9955 OE1 GLU A1237 -7.036 7.014 -12.760 1.00 85.72 O -ATOM 9956 OE2 GLU A1237 -6.803 8.707 -11.381 1.00 85.72 O -ATOM 9957 N TYR A1238 -11.480 8.785 -8.436 1.00 84.75 N -ATOM 9958 CA TYR A1238 -11.937 9.204 -7.108 1.00 84.75 C -ATOM 9959 C TYR A1238 -10.795 9.886 -6.351 1.00 84.75 C -ATOM 9960 CB TYR A1238 -12.477 7.984 -6.350 1.00 84.75 C -ATOM 9961 O TYR A1238 -9.832 9.231 -5.942 1.00 84.75 O -ATOM 9962 CG TYR A1238 -12.951 8.270 -4.935 1.00 84.75 C -ATOM 9963 CD1 TYR A1238 -12.063 8.151 -3.847 1.00 84.75 C -ATOM 9964 CD2 TYR A1238 -14.288 8.642 -4.706 1.00 84.75 C -ATOM 9965 CE1 TYR A1238 -12.519 8.373 -2.534 1.00 84.75 C -ATOM 9966 CE2 TYR A1238 -14.757 8.846 -3.394 1.00 84.75 C -ATOM 9967 OH TYR A1238 -14.321 8.864 -1.032 1.00 84.75 O -ATOM 9968 CZ TYR A1238 -13.874 8.702 -2.305 1.00 84.75 C -ATOM 9969 N PHE A1239 -10.920 11.193 -6.141 1.00 86.16 N -ATOM 9970 CA PHE A1239 -9.951 12.031 -5.446 1.00 86.16 C -ATOM 9971 C PHE A1239 -10.330 12.208 -3.968 1.00 86.16 C -ATOM 9972 CB PHE A1239 -9.834 13.360 -6.202 1.00 86.16 C -ATOM 9973 O PHE A1239 -11.500 12.388 -3.621 1.00 86.16 O -ATOM 9974 CG PHE A1239 -8.889 14.365 -5.576 1.00 86.16 C -ATOM 9975 CD1 PHE A1239 -9.362 15.624 -5.157 1.00 86.16 C -ATOM 9976 CD2 PHE A1239 -7.526 14.048 -5.426 1.00 86.16 C -ATOM 9977 CE1 PHE A1239 -8.481 16.556 -4.582 1.00 86.16 C -ATOM 9978 CE2 PHE A1239 -6.647 14.979 -4.849 1.00 86.16 C -ATOM 9979 CZ PHE A1239 -7.123 16.232 -4.423 1.00 86.16 C -ATOM 9980 N LEU A1240 -9.335 12.152 -3.077 1.00 83.49 N -ATOM 9981 CA LEU A1240 -9.528 12.232 -1.627 1.00 83.49 C -ATOM 9982 C LEU A1240 -8.553 13.241 -1.008 1.00 83.49 C -ATOM 9983 CB LEU A1240 -9.396 10.820 -1.024 1.00 83.49 C -ATOM 9984 O LEU A1240 -7.444 12.886 -0.601 1.00 83.49 O -ATOM 9985 CG LEU A1240 -9.751 10.763 0.475 1.00 83.49 C -ATOM 9986 CD1 LEU A1240 -11.254 10.926 0.711 1.00 83.49 C -ATOM 9987 CD2 LEU A1240 -9.332 9.412 1.061 1.00 83.49 C -ATOM 9988 N LEU A1241 -8.997 14.493 -0.908 1.00 86.76 N -ATOM 9989 CA LEU A1241 -8.251 15.576 -0.279 1.00 86.76 C -ATOM 9990 C LEU A1241 -8.218 15.362 1.240 1.00 86.76 C -ATOM 9991 CB LEU A1241 -8.911 16.911 -0.670 1.00 86.76 C -ATOM 9992 O LEU A1241 -9.261 15.254 1.887 1.00 86.76 O -ATOM 9993 CG LEU A1241 -8.208 18.162 -0.113 1.00 86.76 C -ATOM 9994 CD1 LEU A1241 -6.772 18.297 -0.616 1.00 86.76 C -ATOM 9995 CD2 LEU A1241 -8.985 19.407 -0.537 1.00 86.76 C -ATOM 9996 N LYS A1242 -7.022 15.299 1.832 1.00 83.35 N -ATOM 9997 CA LYS A1242 -6.845 15.118 3.284 1.00 83.35 C -ATOM 9998 C LYS A1242 -6.600 16.454 3.974 1.00 83.35 C -ATOM 9999 CB LYS A1242 -5.726 14.109 3.581 1.00 83.35 C -ATOM 10000 O LYS A1242 -5.899 17.300 3.431 1.00 83.35 O -ATOM 10001 CG LYS A1242 -6.038 12.740 2.962 1.00 83.35 C -ATOM 10002 CD LYS A1242 -5.122 11.648 3.520 1.00 83.35 C -ATOM 10003 CE LYS A1242 -5.556 10.309 2.922 1.00 83.35 C -ATOM 10004 NZ LYS A1242 -4.972 9.174 3.668 1.00 83.35 N -ATOM 10005 N ALA A1243 -7.060 16.594 5.218 1.00 85.03 N -ATOM 10006 CA ALA A1243 -6.934 17.820 6.017 1.00 85.03 C -ATOM 10007 C ALA A1243 -5.499 18.380 6.094 1.00 85.03 C -ATOM 10008 CB ALA A1243 -7.445 17.496 7.427 1.00 85.03 C -ATOM 10009 O ALA A1243 -5.294 19.589 6.142 1.00 85.03 O -ATOM 10010 N LYS A1244 -4.497 17.493 6.082 1.00 81.87 N -ATOM 10011 CA LYS A1244 -3.063 17.828 6.110 1.00 81.87 C -ATOM 10012 C LYS A1244 -2.487 18.374 4.793 1.00 81.87 C -ATOM 10013 CB LYS A1244 -2.257 16.623 6.620 1.00 81.87 C -ATOM 10014 O LYS A1244 -1.380 18.892 4.835 1.00 81.87 O -ATOM 10015 CG LYS A1244 -2.548 15.321 5.854 1.00 81.87 C -ATOM 10016 CD LYS A1244 -1.554 14.232 6.263 1.00 81.87 C -ATOM 10017 CE LYS A1244 -1.960 12.893 5.644 1.00 81.87 C -ATOM 10018 NZ LYS A1244 -0.826 11.941 5.669 1.00 81.87 N -ATOM 10019 N TYR A1245 -3.223 18.260 3.685 1.00 84.24 N -ATOM 10020 CA TYR A1245 -2.848 18.723 2.339 1.00 84.24 C -ATOM 10021 C TYR A1245 -3.846 19.757 1.792 1.00 84.24 C -ATOM 10022 CB TYR A1245 -2.688 17.515 1.393 1.00 84.24 C -ATOM 10023 O TYR A1245 -3.840 20.082 0.613 1.00 84.24 O -ATOM 10024 CG TYR A1245 -1.837 16.380 1.937 1.00 84.24 C -ATOM 10025 CD1 TYR A1245 -0.605 16.669 2.551 1.00 84.24 C -ATOM 10026 CD2 TYR A1245 -2.269 15.043 1.833 1.00 84.24 C -ATOM 10027 CE1 TYR A1245 0.173 15.645 3.108 1.00 84.24 C -ATOM 10028 CE2 TYR A1245 -1.493 14.005 2.390 1.00 84.24 C -ATOM 10029 OH TYR A1245 0.481 13.337 3.605 1.00 84.24 O -ATOM 10030 CZ TYR A1245 -0.275 14.314 3.036 1.00 84.24 C -ATOM 10031 N ALA A1246 -4.719 20.307 2.643 1.00 86.55 N -ATOM 10032 CA ALA A1246 -5.774 21.256 2.266 1.00 86.55 C -ATOM 10033 C ALA A1246 -5.273 22.653 1.823 1.00 86.55 C -ATOM 10034 CB ALA A1246 -6.753 21.335 3.441 1.00 86.55 C -ATOM 10035 O ALA A1246 -6.062 23.591 1.756 1.00 86.55 O -ATOM 10036 N GLN A1247 -3.969 22.800 1.577 1.00 86.15 N -ATOM 10037 CA GLN A1247 -3.308 23.993 1.036 1.00 86.15 C -ATOM 10038 C GLN A1247 -2.272 23.636 -0.047 1.00 86.15 C -ATOM 10039 CB GLN A1247 -2.621 24.771 2.176 1.00 86.15 C -ATOM 10040 O GLN A1247 -1.607 24.530 -0.562 1.00 86.15 O -ATOM 10041 CG GLN A1247 -3.602 25.200 3.274 1.00 86.15 C -ATOM 10042 CD GLN A1247 -2.987 26.180 4.266 1.00 86.15 C -ATOM 10043 NE2 GLN A1247 -3.619 27.311 4.488 1.00 86.15 N -ATOM 10044 OE1 GLN A1247 -1.959 25.964 4.889 1.00 86.15 O -ATOM 10045 N ASP A1248 -2.124 22.347 -0.368 1.00 85.90 N -ATOM 10046 CA ASP A1248 -1.105 21.837 -1.281 1.00 85.90 C -ATOM 10047 C ASP A1248 -1.755 21.580 -2.652 1.00 85.90 C -ATOM 10048 CB ASP A1248 -0.455 20.558 -0.707 1.00 85.90 C -ATOM 10049 O ASP A1248 -2.891 21.097 -2.732 1.00 85.90 O -ATOM 10050 CG ASP A1248 0.168 20.665 0.703 1.00 85.90 C -ATOM 10051 OD1 ASP A1248 0.387 21.780 1.228 1.00 85.90 O -ATOM 10052 OD2 ASP A1248 0.411 19.593 1.305 1.00 85.90 O -ATOM 10053 N GLU A1249 -1.052 21.882 -3.742 1.00 89.75 N -ATOM 10054 CA GLU A1249 -1.542 21.604 -5.097 1.00 89.75 C -ATOM 10055 C GLU A1249 -1.399 20.113 -5.427 1.00 89.75 C -ATOM 10056 CB GLU A1249 -0.845 22.489 -6.140 1.00 89.75 C -ATOM 10057 O GLU A1249 -0.376 19.490 -5.138 1.00 89.75 O -ATOM 10058 CG GLU A1249 -1.018 23.978 -5.805 1.00 89.75 C -ATOM 10059 CD GLU A1249 -0.731 24.889 -7.002 1.00 89.75 C -ATOM 10060 OE1 GLU A1249 -1.589 25.769 -7.253 1.00 89.75 O -ATOM 10061 OE2 GLU A1249 0.328 24.704 -7.641 1.00 89.75 O -ATOM 10062 N HIS A1250 -2.438 19.522 -6.020 1.00 88.52 N -ATOM 10063 CA HIS A1250 -2.473 18.097 -6.346 1.00 88.52 C -ATOM 10064 C HIS A1250 -2.468 17.905 -7.864 1.00 88.52 C -ATOM 10065 CB HIS A1250 -3.696 17.433 -5.696 1.00 88.52 C -ATOM 10066 O HIS A1250 -3.451 18.223 -8.532 1.00 88.52 O -ATOM 10067 CG HIS A1250 -3.672 17.387 -4.186 1.00 88.52 C -ATOM 10068 CD2 HIS A1250 -3.678 16.265 -3.401 1.00 88.52 C -ATOM 10069 ND1 HIS A1250 -3.703 18.463 -3.332 1.00 88.52 N -ATOM 10070 CE1 HIS A1250 -3.720 17.999 -2.077 1.00 88.52 C -ATOM 10071 NE2 HIS A1250 -3.745 16.654 -2.057 1.00 88.52 N -ATOM 10072 N LEU A1251 -1.378 17.350 -8.397 1.00 87.69 N -ATOM 10073 CA LEU A1251 -1.256 16.975 -9.806 1.00 87.69 C -ATOM 10074 C LEU A1251 -1.798 15.557 -10.036 1.00 87.69 C -ATOM 10075 CB LEU A1251 0.218 17.111 -10.229 1.00 87.69 C -ATOM 10076 O LEU A1251 -1.410 14.618 -9.336 1.00 87.69 O -ATOM 10077 CG LEU A1251 0.472 16.873 -11.729 1.00 87.69 C -ATOM 10078 CD1 LEU A1251 -0.196 17.939 -12.597 1.00 87.69 C -ATOM 10079 CD2 LEU A1251 1.974 16.904 -12.007 1.00 87.69 C -ATOM 10080 N ILE A1252 -2.680 15.397 -11.023 1.00 87.10 N -ATOM 10081 CA ILE A1252 -3.291 14.116 -11.397 1.00 87.10 C -ATOM 10082 C ILE A1252 -3.161 13.923 -12.910 1.00 87.10 C -ATOM 10083 CB ILE A1252 -4.763 14.047 -10.923 1.00 87.10 C -ATOM 10084 O ILE A1252 -3.698 14.705 -13.694 1.00 87.10 O -ATOM 10085 CG1 ILE A1252 -4.861 14.300 -9.398 1.00 87.10 C -ATOM 10086 CG2 ILE A1252 -5.377 12.678 -11.281 1.00 87.10 C -ATOM 10087 CD1 ILE A1252 -6.289 14.308 -8.854 1.00 87.10 C -ATOM 10088 N THR A1253 -2.468 12.859 -13.317 1.00 87.85 N -ATOM 10089 CA THR A1253 -2.221 12.532 -14.728 1.00 87.85 C -ATOM 10090 C THR A1253 -3.083 11.352 -15.173 1.00 87.85 C -ATOM 10091 CB THR A1253 -0.736 12.227 -14.987 1.00 87.85 C -ATOM 10092 O THR A1253 -3.049 10.271 -14.576 1.00 87.85 O -ATOM 10093 CG2 THR A1253 -0.395 12.197 -16.477 1.00 87.85 C -ATOM 10094 OG1 THR A1253 0.094 13.185 -14.372 1.00 87.85 O -ATOM 10095 N PHE A1254 -3.824 11.531 -16.263 1.00 88.59 N -ATOM 10096 CA PHE A1254 -4.592 10.468 -16.909 1.00 88.59 C -ATOM 10097 C PHE A1254 -4.571 10.605 -18.437 1.00 88.59 C -ATOM 10098 CB PHE A1254 -6.015 10.407 -16.322 1.00 88.59 C -ATOM 10099 O PHE A1254 -4.020 11.549 -19.002 1.00 88.59 O -ATOM 10100 CG PHE A1254 -6.792 11.709 -16.342 1.00 88.59 C -ATOM 10101 CD1 PHE A1254 -6.873 12.492 -15.176 1.00 88.59 C -ATOM 10102 CD2 PHE A1254 -7.438 12.139 -17.516 1.00 88.59 C -ATOM 10103 CE1 PHE A1254 -7.577 13.708 -15.182 1.00 88.59 C -ATOM 10104 CE2 PHE A1254 -8.133 13.361 -17.524 1.00 88.59 C -ATOM 10105 CZ PHE A1254 -8.206 14.145 -16.359 1.00 88.59 C -ATOM 10106 N PHE A1255 -5.148 9.617 -19.119 1.00 90.12 N -ATOM 10107 CA PHE A1255 -5.179 9.536 -20.575 1.00 90.12 C -ATOM 10108 C PHE A1255 -6.619 9.342 -21.039 1.00 90.12 C -ATOM 10109 CB PHE A1255 -4.282 8.388 -21.057 1.00 90.12 C -ATOM 10110 O PHE A1255 -7.318 8.483 -20.503 1.00 90.12 O -ATOM 10111 CG PHE A1255 -2.828 8.510 -20.644 1.00 90.12 C -ATOM 10112 CD1 PHE A1255 -1.904 9.175 -21.473 1.00 90.12 C -ATOM 10113 CD2 PHE A1255 -2.398 7.963 -19.419 1.00 90.12 C -ATOM 10114 CE1 PHE A1255 -0.556 9.278 -21.082 1.00 90.12 C -ATOM 10115 CE2 PHE A1255 -1.056 8.084 -19.022 1.00 90.12 C -ATOM 10116 CZ PHE A1255 -0.134 8.739 -19.855 1.00 90.12 C -ATOM 10117 N VAL A1256 -7.045 10.106 -22.046 1.00 90.85 N -ATOM 10118 CA VAL A1256 -8.387 9.996 -22.637 1.00 90.85 C -ATOM 10119 C VAL A1256 -8.324 9.677 -24.134 1.00 90.85 C -ATOM 10120 CB VAL A1256 -9.267 11.230 -22.352 1.00 90.85 C -ATOM 10121 O VAL A1256 -7.386 10.111 -24.817 1.00 90.85 O -ATOM 10122 CG1 VAL A1256 -9.489 11.410 -20.843 1.00 90.85 C -ATOM 10123 CG2 VAL A1256 -8.721 12.532 -22.951 1.00 90.85 C -ATOM 10124 N PRO A1257 -9.292 8.910 -24.669 1.00 90.19 N -ATOM 10125 CA PRO A1257 -9.397 8.678 -26.101 1.00 90.19 C -ATOM 10126 C PRO A1257 -9.826 9.958 -26.826 1.00 90.19 C -ATOM 10127 CB PRO A1257 -10.430 7.559 -26.258 1.00 90.19 C -ATOM 10128 O PRO A1257 -10.608 10.757 -26.313 1.00 90.19 O -ATOM 10129 CG PRO A1257 -11.362 7.785 -25.068 1.00 90.19 C -ATOM 10130 CD PRO A1257 -10.406 8.268 -23.977 1.00 90.19 C -ATOM 10131 N VAL A1258 -9.343 10.125 -28.054 1.00 89.16 N -ATOM 10132 CA VAL A1258 -9.861 11.115 -29.008 1.00 89.16 C -ATOM 10133 C VAL A1258 -10.176 10.419 -30.327 1.00 89.16 C -ATOM 10134 CB VAL A1258 -8.949 12.349 -29.179 1.00 89.16 C -ATOM 10135 O VAL A1258 -9.528 9.433 -30.689 1.00 89.16 O -ATOM 10136 CG1 VAL A1258 -8.887 13.179 -27.891 1.00 89.16 C -ATOM 10137 CG2 VAL A1258 -7.518 12.000 -29.596 1.00 89.16 C -ATOM 10138 N PHE A1259 -11.207 10.909 -31.008 1.00 86.85 N -ATOM 10139 CA PHE A1259 -11.812 10.272 -32.175 1.00 86.85 C -ATOM 10140 C PHE A1259 -11.673 11.167 -33.420 1.00 86.85 C -ATOM 10141 CB PHE A1259 -13.271 9.916 -31.831 1.00 86.85 C -ATOM 10142 O PHE A1259 -11.385 12.359 -33.309 1.00 86.85 O -ATOM 10143 CG PHE A1259 -13.437 9.113 -30.543 1.00 86.85 C -ATOM 10144 CD1 PHE A1259 -13.162 7.731 -30.524 1.00 86.85 C -ATOM 10145 CD2 PHE A1259 -13.851 9.749 -29.355 1.00 86.85 C -ATOM 10146 CE1 PHE A1259 -13.310 6.992 -29.334 1.00 86.85 C -ATOM 10147 CE2 PHE A1259 -13.995 9.013 -28.165 1.00 86.85 C -ATOM 10148 CZ PHE A1259 -13.731 7.633 -28.155 1.00 86.85 C -ATOM 10149 N GLU A1260 -11.859 10.591 -34.610 1.00 79.47 N -ATOM 10150 CA GLU A1260 -11.949 11.331 -35.876 1.00 79.47 C -ATOM 10151 C GLU A1260 -13.391 11.197 -36.416 1.00 79.47 C -ATOM 10152 CB GLU A1260 -10.892 10.842 -36.892 1.00 79.47 C -ATOM 10153 O GLU A1260 -13.852 10.064 -36.567 1.00 79.47 O -ATOM 10154 CG GLU A1260 -9.450 11.217 -36.483 1.00 79.47 C -ATOM 10155 CD GLU A1260 -8.366 10.855 -37.523 1.00 79.47 C -ATOM 10156 OE1 GLU A1260 -7.286 11.505 -37.504 1.00 79.47 O -ATOM 10157 OE2 GLU A1260 -8.563 9.924 -38.333 1.00 79.47 O -ATOM 10158 N PRO A1261 -14.115 12.298 -36.717 1.00 85.62 N -ATOM 10159 CA PRO A1261 -13.691 13.701 -36.660 1.00 85.62 C -ATOM 10160 C PRO A1261 -13.446 14.207 -35.230 1.00 85.62 C -ATOM 10161 CB PRO A1261 -14.825 14.489 -37.326 1.00 85.62 C -ATOM 10162 O PRO A1261 -14.064 13.741 -34.278 1.00 85.62 O -ATOM 10163 CG PRO A1261 -16.061 13.654 -36.994 1.00 85.62 C -ATOM 10164 CD PRO A1261 -15.525 12.226 -37.081 1.00 85.62 C -ATOM 10165 N LEU A1262 -12.536 15.179 -35.098 1.00 87.18 N -ATOM 10166 CA LEU A1262 -12.150 15.735 -33.800 1.00 87.18 C -ATOM 10167 C LEU A1262 -13.335 16.440 -33.105 1.00 87.18 C -ATOM 10168 CB LEU A1262 -10.975 16.720 -33.960 1.00 87.18 C -ATOM 10169 O LEU A1262 -13.947 17.323 -33.717 1.00 87.18 O -ATOM 10170 CG LEU A1262 -9.583 16.111 -33.718 1.00 87.18 C -ATOM 10171 CD1 LEU A1262 -8.527 17.161 -34.067 1.00 87.18 C -ATOM 10172 CD2 LEU A1262 -9.386 15.697 -32.255 1.00 87.18 C -ATOM 10173 N PRO A1263 -13.617 16.127 -31.826 1.00 89.26 N -ATOM 10174 CA PRO A1263 -14.598 16.857 -31.029 1.00 89.26 C -ATOM 10175 C PRO A1263 -14.166 18.322 -30.790 1.00 89.26 C -ATOM 10176 CB PRO A1263 -14.733 16.057 -29.728 1.00 89.26 C -ATOM 10177 O PRO A1263 -12.968 18.591 -30.703 1.00 89.26 O -ATOM 10178 CG PRO A1263 -13.477 15.200 -29.629 1.00 89.26 C -ATOM 10179 CD PRO A1263 -13.036 15.025 -31.071 1.00 89.26 C -ATOM 10180 N PRO A1264 -15.090 19.298 -30.643 1.00 92.45 N -ATOM 10181 CA PRO A1264 -14.724 20.700 -30.387 1.00 92.45 C -ATOM 10182 C PRO A1264 -14.054 20.935 -29.024 1.00 92.45 C -ATOM 10183 CB PRO A1264 -16.040 21.487 -30.476 1.00 92.45 C -ATOM 10184 O PRO A1264 -13.220 21.835 -28.875 1.00 92.45 O -ATOM 10185 CG PRO A1264 -16.949 20.598 -31.322 1.00 92.45 C -ATOM 10186 CD PRO A1264 -16.517 19.196 -30.909 1.00 92.45 C -ATOM 10187 N GLN A1265 -14.463 20.157 -28.021 1.00 93.36 N -ATOM 10188 CA GLN A1265 -13.992 20.191 -26.637 1.00 93.36 C -ATOM 10189 C GLN A1265 -14.445 18.926 -25.895 1.00 93.36 C -ATOM 10190 CB GLN A1265 -14.542 21.450 -25.929 1.00 93.36 C -ATOM 10191 O GLN A1265 -15.404 18.289 -26.323 1.00 93.36 O -ATOM 10192 CG GLN A1265 -16.066 21.441 -25.727 1.00 93.36 C -ATOM 10193 CD GLN A1265 -16.641 22.798 -25.332 1.00 93.36 C -ATOM 10194 NE2 GLN A1265 -17.915 22.842 -25.016 1.00 93.36 N -ATOM 10195 OE1 GLN A1265 -15.997 23.839 -25.335 1.00 93.36 O -ATOM 10196 N TYR A1266 -13.810 18.630 -24.766 1.00 95.53 N -ATOM 10197 CA TYR A1266 -14.340 17.765 -23.701 1.00 95.53 C -ATOM 10198 C TYR A1266 -14.638 18.605 -22.449 1.00 95.53 C -ATOM 10199 CB TYR A1266 -13.322 16.646 -23.408 1.00 95.53 C -ATOM 10200 O TYR A1266 -14.326 19.800 -22.409 1.00 95.53 O -ATOM 10201 CG TYR A1266 -13.185 15.524 -24.427 1.00 95.53 C -ATOM 10202 CD1 TYR A1266 -14.133 15.299 -25.450 1.00 95.53 C -ATOM 10203 CD2 TYR A1266 -12.077 14.662 -24.313 1.00 95.53 C -ATOM 10204 CE1 TYR A1266 -13.956 14.242 -26.363 1.00 95.53 C -ATOM 10205 CE2 TYR A1266 -11.881 13.621 -25.237 1.00 95.53 C -ATOM 10206 OH TYR A1266 -12.655 12.372 -27.128 1.00 95.53 O -ATOM 10207 CZ TYR A1266 -12.823 13.408 -26.266 1.00 95.53 C -ATOM 10208 N PHE A1267 -15.188 17.996 -21.401 1.00 96.31 N -ATOM 10209 CA PHE A1267 -15.334 18.634 -20.090 1.00 96.31 C -ATOM 10210 C PHE A1267 -14.671 17.812 -18.987 1.00 96.31 C -ATOM 10211 CB PHE A1267 -16.814 18.855 -19.771 1.00 96.31 C -ATOM 10212 O PHE A1267 -14.846 16.603 -18.923 1.00 96.31 O -ATOM 10213 CG PHE A1267 -17.535 19.796 -20.713 1.00 96.31 C -ATOM 10214 CD1 PHE A1267 -17.363 21.189 -20.592 1.00 96.31 C -ATOM 10215 CD2 PHE A1267 -18.433 19.283 -21.664 1.00 96.31 C -ATOM 10216 CE1 PHE A1267 -18.131 22.064 -21.382 1.00 96.31 C -ATOM 10217 CE2 PHE A1267 -19.194 20.157 -22.457 1.00 96.31 C -ATOM 10218 CZ PHE A1267 -19.056 21.546 -22.305 1.00 96.31 C -ATOM 10219 N ILE A1268 -13.961 18.471 -18.072 1.00 96.48 N -ATOM 10220 CA ILE A1268 -13.557 17.875 -16.793 1.00 96.48 C -ATOM 10221 C ILE A1268 -14.480 18.453 -15.723 1.00 96.48 C -ATOM 10222 CB ILE A1268 -12.061 18.132 -16.502 1.00 96.48 C -ATOM 10223 O ILE A1268 -14.377 19.640 -15.409 1.00 96.48 O -ATOM 10224 CG1 ILE A1268 -11.172 17.448 -17.564 1.00 96.48 C -ATOM 10225 CG2 ILE A1268 -11.683 17.618 -15.100 1.00 96.48 C -ATOM 10226 CD1 ILE A1268 -9.715 17.927 -17.545 1.00 96.48 C -ATOM 10227 N ARG A1269 -15.386 17.645 -15.164 1.00 96.19 N -ATOM 10228 CA ARG A1269 -16.202 18.028 -14.003 1.00 96.19 C -ATOM 10229 C ARG A1269 -15.626 17.380 -12.749 1.00 96.19 C -ATOM 10230 CB ARG A1269 -17.695 17.702 -14.224 1.00 96.19 C -ATOM 10231 O ARG A1269 -15.528 16.158 -12.663 1.00 96.19 O -ATOM 10232 CG ARG A1269 -18.578 18.514 -13.252 1.00 96.19 C -ATOM 10233 CD ARG A1269 -20.073 18.146 -13.272 1.00 96.19 C -ATOM 10234 NE ARG A1269 -20.695 18.443 -14.576 1.00 96.19 N -ATOM 10235 NH1 ARG A1269 -21.276 16.315 -15.185 1.00 96.19 N -ATOM 10236 NH2 ARG A1269 -21.151 17.925 -16.717 1.00 96.19 N -ATOM 10237 CZ ARG A1269 -21.060 17.558 -15.480 1.00 96.19 C -ATOM 10238 N VAL A1270 -15.266 18.196 -11.762 1.00 96.55 N -ATOM 10239 CA VAL A1270 -14.865 17.733 -10.428 1.00 96.55 C -ATOM 10240 C VAL A1270 -15.991 18.041 -9.452 1.00 96.55 C -ATOM 10241 CB VAL A1270 -13.509 18.307 -9.987 1.00 96.55 C -ATOM 10242 O VAL A1270 -16.357 19.198 -9.264 1.00 96.55 O -ATOM 10243 CG1 VAL A1270 -13.076 17.710 -8.642 1.00 96.55 C -ATOM 10244 CG2 VAL A1270 -12.431 17.954 -11.021 1.00 96.55 C -ATOM 10245 N VAL A1271 -16.571 17.002 -8.856 1.00 95.71 N -ATOM 10246 CA VAL A1271 -17.816 17.073 -8.076 1.00 95.71 C -ATOM 10247 C VAL A1271 -17.585 16.479 -6.693 1.00 95.71 C -ATOM 10248 CB VAL A1271 -18.947 16.307 -8.799 1.00 95.71 C -ATOM 10249 O VAL A1271 -17.115 15.349 -6.592 1.00 95.71 O -ATOM 10250 CG1 VAL A1271 -20.271 16.444 -8.044 1.00 95.71 C -ATOM 10251 CG2 VAL A1271 -19.176 16.794 -10.228 1.00 95.71 C -ATOM 10252 N SER A1272 -17.944 17.176 -5.609 1.00 94.70 N -ATOM 10253 CA SER A1272 -17.854 16.567 -4.270 1.00 94.70 C -ATOM 10254 C SER A1272 -18.769 15.346 -4.167 1.00 94.70 C -ATOM 10255 CB SER A1272 -18.195 17.560 -3.160 1.00 94.70 C -ATOM 10256 O SER A1272 -19.903 15.374 -4.637 1.00 94.70 O -ATOM 10257 OG SER A1272 -18.148 16.913 -1.894 1.00 94.70 O -ATOM 10258 N ASP A1273 -18.317 14.288 -3.498 1.00 90.11 N -ATOM 10259 CA ASP A1273 -19.120 13.097 -3.217 1.00 90.11 C -ATOM 10260 C ASP A1273 -20.310 13.398 -2.289 1.00 90.11 C -ATOM 10261 CB ASP A1273 -18.210 12.054 -2.558 1.00 90.11 C -ATOM 10262 O ASP A1273 -21.392 12.827 -2.427 1.00 90.11 O -ATOM 10263 CG ASP A1273 -18.956 10.736 -2.396 1.00 90.11 C -ATOM 10264 OD1 ASP A1273 -19.178 10.080 -3.437 1.00 90.11 O -ATOM 10265 OD2 ASP A1273 -19.397 10.394 -1.277 1.00 90.11 O -ATOM 10266 N ARG A1274 -20.103 14.317 -1.335 1.00 90.35 N -ATOM 10267 CA ARG A1274 -21.014 14.560 -0.209 1.00 90.35 C -ATOM 10268 C ARG A1274 -21.695 15.920 -0.254 1.00 90.35 C -ATOM 10269 CB ARG A1274 -20.240 14.389 1.108 1.00 90.35 C -ATOM 10270 O ARG A1274 -22.816 16.025 0.245 1.00 90.35 O -ATOM 10271 CG ARG A1274 -19.869 12.924 1.384 1.00 90.35 C -ATOM 10272 CD ARG A1274 -19.071 12.834 2.689 1.00 90.35 C -ATOM 10273 NE ARG A1274 -18.885 11.435 3.116 1.00 90.35 N -ATOM 10274 NH1 ARG A1274 -17.720 11.882 5.047 1.00 90.35 N -ATOM 10275 NH2 ARG A1274 -18.270 9.779 4.561 1.00 90.35 N -ATOM 10276 CZ ARG A1274 -18.297 11.041 4.234 1.00 90.35 C -ATOM 10277 N TRP A1275 -21.053 16.955 -0.789 1.00 93.87 N -ATOM 10278 CA TRP A1275 -21.610 18.308 -0.779 1.00 93.87 C -ATOM 10279 C TRP A1275 -22.539 18.540 -1.978 1.00 93.87 C -ATOM 10280 CB TRP A1275 -20.493 19.346 -0.628 1.00 93.87 C -ATOM 10281 O TRP A1275 -22.195 18.276 -3.133 1.00 93.87 O -ATOM 10282 CG TRP A1275 -19.829 19.338 0.718 1.00 93.87 C -ATOM 10283 CD1 TRP A1275 -18.832 18.511 1.106 1.00 93.87 C -ATOM 10284 CD2 TRP A1275 -20.084 20.207 1.867 1.00 93.87 C -ATOM 10285 CE2 TRP A1275 -19.204 19.831 2.924 1.00 93.87 C -ATOM 10286 CE3 TRP A1275 -20.956 21.292 2.114 1.00 93.87 C -ATOM 10287 NE1 TRP A1275 -18.477 18.786 2.409 1.00 93.87 N -ATOM 10288 CH2 TRP A1275 -20.061 21.570 4.370 1.00 93.87 C -ATOM 10289 CZ2 TRP A1275 -19.188 20.488 4.161 1.00 93.87 C -ATOM 10290 CZ3 TRP A1275 -20.940 21.973 3.348 1.00 93.87 C -ATOM 10291 N LEU A1276 -23.752 19.014 -1.686 1.00 92.78 N -ATOM 10292 CA LEU A1276 -24.738 19.418 -2.689 1.00 92.78 C -ATOM 10293 C LEU A1276 -24.360 20.792 -3.249 1.00 92.78 C -ATOM 10294 CB LEU A1276 -26.143 19.403 -2.058 1.00 92.78 C -ATOM 10295 O LEU A1276 -23.982 21.670 -2.468 1.00 92.78 O -ATOM 10296 CG LEU A1276 -27.286 19.430 -3.091 1.00 92.78 C -ATOM 10297 CD1 LEU A1276 -27.433 18.088 -3.805 1.00 92.78 C -ATOM 10298 CD2 LEU A1276 -28.610 19.695 -2.379 1.00 92.78 C -ATOM 10299 N SER A1277 -24.470 20.956 -4.572 1.00 90.96 N -ATOM 10300 CA SER A1277 -24.052 22.166 -5.302 1.00 90.96 C -ATOM 10301 C SER A1277 -22.585 22.545 -5.044 1.00 90.96 C -ATOM 10302 CB SER A1277 -25.011 23.326 -5.022 1.00 90.96 C -ATOM 10303 O SER A1277 -22.259 23.705 -4.826 1.00 90.96 O -ATOM 10304 OG SER A1277 -26.363 22.926 -5.186 1.00 90.96 O -ATOM 10305 N CYS A1278 -21.714 21.534 -5.008 1.00 93.37 N -ATOM 10306 CA CYS A1278 -20.263 21.661 -4.901 1.00 93.37 C -ATOM 10307 C CYS A1278 -19.647 20.915 -6.089 1.00 93.37 C -ATOM 10308 CB CYS A1278 -19.823 21.099 -3.547 1.00 93.37 C -ATOM 10309 O CYS A1278 -19.520 19.683 -6.074 1.00 93.37 O -ATOM 10310 SG CYS A1278 -18.014 21.078 -3.413 1.00 93.37 S -ATOM 10311 N GLU A1279 -19.347 21.674 -7.136 1.00 93.50 N -ATOM 10312 CA GLU A1279 -18.794 21.194 -8.397 1.00 93.50 C -ATOM 10313 C GLU A1279 -17.945 22.276 -9.069 1.00 93.50 C -ATOM 10314 CB GLU A1279 -19.914 20.720 -9.339 1.00 93.50 C -ATOM 10315 O GLU A1279 -18.066 23.466 -8.778 1.00 93.50 O -ATOM 10316 CG GLU A1279 -20.886 21.838 -9.766 1.00 93.50 C -ATOM 10317 CD GLU A1279 -21.992 21.345 -10.708 1.00 93.50 C -ATOM 10318 OE1 GLU A1279 -22.859 22.181 -11.045 1.00 93.50 O -ATOM 10319 OE2 GLU A1279 -21.963 20.146 -11.061 1.00 93.50 O -ATOM 10320 N THR A1280 -17.074 21.871 -9.984 1.00 94.67 N -ATOM 10321 CA THR A1280 -16.313 22.773 -10.851 1.00 94.67 C -ATOM 10322 C THR A1280 -16.137 22.093 -12.205 1.00 94.67 C -ATOM 10323 CB THR A1280 -14.964 23.128 -10.205 1.00 94.67 C -ATOM 10324 O THR A1280 -15.625 20.977 -12.266 1.00 94.67 O -ATOM 10325 CG2 THR A1280 -14.197 24.182 -11.003 1.00 94.67 C -ATOM 10326 OG1 THR A1280 -15.201 23.669 -8.923 1.00 94.67 O -ATOM 10327 N GLN A1281 -16.596 22.735 -13.284 1.00 94.56 N -ATOM 10328 CA GLN A1281 -16.519 22.203 -14.649 1.00 94.56 C -ATOM 10329 C GLN A1281 -15.561 23.041 -15.497 1.00 94.56 C -ATOM 10330 CB GLN A1281 -17.925 22.094 -15.267 1.00 94.56 C -ATOM 10331 O GLN A1281 -15.788 24.230 -15.719 1.00 94.56 O -ATOM 10332 CG GLN A1281 -17.916 21.377 -16.635 1.00 94.56 C -ATOM 10333 CD GLN A1281 -19.310 20.950 -17.113 1.00 94.56 C -ATOM 10334 NE2 GLN A1281 -19.557 20.845 -18.400 1.00 94.56 N -ATOM 10335 OE1 GLN A1281 -20.203 20.647 -16.340 1.00 94.56 O -ATOM 10336 N LEU A1282 -14.503 22.401 -15.988 1.00 95.50 N -ATOM 10337 CA LEU A1282 -13.466 22.989 -16.827 1.00 95.50 C -ATOM 10338 C LEU A1282 -13.658 22.525 -18.287 1.00 95.50 C -ATOM 10339 CB LEU A1282 -12.107 22.583 -16.226 1.00 95.50 C -ATOM 10340 O LEU A1282 -13.508 21.331 -18.561 1.00 95.50 O -ATOM 10341 CG LEU A1282 -10.869 23.100 -16.979 1.00 95.50 C -ATOM 10342 CD1 LEU A1282 -10.806 24.628 -17.026 1.00 95.50 C -ATOM 10343 CD2 LEU A1282 -9.614 22.603 -16.265 1.00 95.50 C -ATOM 10344 N PRO A1283 -14.009 23.418 -19.234 1.00 95.99 N -ATOM 10345 CA PRO A1283 -14.075 23.082 -20.655 1.00 95.99 C -ATOM 10346 C PRO A1283 -12.671 22.925 -21.252 1.00 95.99 C -ATOM 10347 CB PRO A1283 -14.858 24.220 -21.313 1.00 95.99 C -ATOM 10348 O PRO A1283 -11.841 23.830 -21.193 1.00 95.99 O -ATOM 10349 CG PRO A1283 -14.560 25.419 -20.413 1.00 95.99 C -ATOM 10350 CD PRO A1283 -14.432 24.797 -19.023 1.00 95.99 C -ATOM 10351 N VAL A1284 -12.430 21.778 -21.877 1.00 93.60 N -ATOM 10352 CA VAL A1284 -11.144 21.356 -22.439 1.00 93.60 C -ATOM 10353 C VAL A1284 -11.205 21.498 -23.959 1.00 93.60 C -ATOM 10354 CB VAL A1284 -10.836 19.909 -21.998 1.00 93.60 C -ATOM 10355 O VAL A1284 -11.568 20.561 -24.665 1.00 93.60 O -ATOM 10356 CG1 VAL A1284 -9.424 19.508 -22.413 1.00 93.60 C -ATOM 10357 CG2 VAL A1284 -10.907 19.740 -20.477 1.00 93.60 C -ATOM 10358 N SER A1285 -10.936 22.699 -24.481 1.00 91.86 N -ATOM 10359 CA SER A1285 -11.148 22.990 -25.907 1.00 91.86 C -ATOM 10360 C SER A1285 -10.060 22.418 -26.816 1.00 91.86 C -ATOM 10361 CB SER A1285 -11.315 24.487 -26.166 1.00 91.86 C -ATOM 10362 O SER A1285 -8.876 22.695 -26.644 1.00 91.86 O -ATOM 10363 OG SER A1285 -11.768 24.688 -27.498 1.00 91.86 O -ATOM 10364 N PHE A1286 -10.481 21.713 -27.868 1.00 91.92 N -ATOM 10365 CA PHE A1286 -9.601 21.157 -28.900 1.00 91.92 C -ATOM 10366 C PHE A1286 -9.540 22.013 -30.169 1.00 91.92 C -ATOM 10367 CB PHE A1286 -10.011 19.712 -29.194 1.00 91.92 C -ATOM 10368 O PHE A1286 -8.935 21.617 -31.162 1.00 91.92 O -ATOM 10369 CG PHE A1286 -10.057 18.796 -27.986 1.00 91.92 C -ATOM 10370 CD1 PHE A1286 -9.113 18.909 -26.944 1.00 91.92 C -ATOM 10371 CD2 PHE A1286 -11.056 17.812 -27.911 1.00 91.92 C -ATOM 10372 CE1 PHE A1286 -9.179 18.049 -25.840 1.00 91.92 C -ATOM 10373 CE2 PHE A1286 -11.110 16.940 -26.813 1.00 91.92 C -ATOM 10374 CZ PHE A1286 -10.171 17.060 -25.776 1.00 91.92 C -ATOM 10375 N ARG A1287 -10.099 23.231 -30.142 1.00 89.79 N -ATOM 10376 CA ARG A1287 -10.082 24.179 -31.272 1.00 89.79 C -ATOM 10377 C ARG A1287 -8.676 24.479 -31.815 1.00 89.79 C -ATOM 10378 CB ARG A1287 -10.779 25.466 -30.810 1.00 89.79 C -ATOM 10379 O ARG A1287 -8.539 24.839 -32.982 1.00 89.79 O -ATOM 10380 CG ARG A1287 -10.915 26.479 -31.951 1.00 89.79 C -ATOM 10381 CD ARG A1287 -11.647 27.729 -31.483 1.00 89.79 C -ATOM 10382 NE ARG A1287 -11.834 28.649 -32.617 1.00 89.79 N -ATOM 10383 NH1 ARG A1287 -12.602 30.434 -31.411 1.00 89.79 N -ATOM 10384 NH2 ARG A1287 -12.412 30.595 -33.634 1.00 89.79 N -ATOM 10385 CZ ARG A1287 -12.280 29.885 -32.549 1.00 89.79 C -ATOM 10386 N HIS A1288 -7.659 24.351 -30.966 1.00 89.63 N -ATOM 10387 CA HIS A1288 -6.250 24.572 -31.295 1.00 89.63 C -ATOM 10388 C HIS A1288 -5.407 23.284 -31.206 1.00 89.63 C -ATOM 10389 CB HIS A1288 -5.722 25.725 -30.423 1.00 89.63 C -ATOM 10390 O HIS A1288 -4.185 23.362 -31.299 1.00 89.63 O -ATOM 10391 CG HIS A1288 -6.473 27.013 -30.669 1.00 89.63 C -ATOM 10392 CD2 HIS A1288 -7.516 27.520 -29.939 1.00 89.63 C -ATOM 10393 ND1 HIS A1288 -6.293 27.849 -31.744 1.00 89.63 N -ATOM 10394 CE1 HIS A1288 -7.201 28.834 -31.665 1.00 89.63 C -ATOM 10395 NE2 HIS A1288 -7.994 28.668 -30.593 1.00 89.63 N -ATOM 10396 N LEU A1289 -6.048 22.114 -31.048 1.00 90.53 N -ATOM 10397 CA LEU A1289 -5.372 20.827 -30.888 1.00 90.53 C -ATOM 10398 C LEU A1289 -4.814 20.320 -32.225 1.00 90.53 C -ATOM 10399 CB LEU A1289 -6.314 19.801 -30.228 1.00 90.53 C -ATOM 10400 O LEU A1289 -5.552 19.907 -33.121 1.00 90.53 O -ATOM 10401 CG LEU A1289 -5.650 18.439 -29.931 1.00 90.53 C -ATOM 10402 CD1 LEU A1289 -4.546 18.543 -28.876 1.00 90.53 C -ATOM 10403 CD2 LEU A1289 -6.693 17.448 -29.415 1.00 90.53 C -ATOM 10404 N ILE A1290 -3.491 20.296 -32.330 1.00 90.79 N -ATOM 10405 CA ILE A1290 -2.743 19.683 -33.422 1.00 90.79 C -ATOM 10406 C ILE A1290 -2.385 18.257 -32.996 1.00 90.79 C -ATOM 10407 CB ILE A1290 -1.504 20.533 -33.789 1.00 90.79 C -ATOM 10408 O ILE A1290 -1.424 18.040 -32.260 1.00 90.79 O -ATOM 10409 CG1 ILE A1290 -1.897 21.989 -34.138 1.00 90.79 C -ATOM 10410 CG2 ILE A1290 -0.772 19.869 -34.975 1.00 90.79 C -ATOM 10411 CD1 ILE A1290 -0.710 22.938 -34.346 1.00 90.79 C -ATOM 10412 N LEU A1291 -3.162 17.276 -33.464 1.00 91.24 N -ATOM 10413 CA LEU A1291 -2.802 15.863 -33.322 1.00 91.24 C -ATOM 10414 C LEU A1291 -1.542 15.534 -34.145 1.00 91.24 C -ATOM 10415 CB LEU A1291 -3.950 14.950 -33.786 1.00 91.24 C -ATOM 10416 O LEU A1291 -1.426 16.028 -35.272 1.00 91.24 O -ATOM 10417 CG LEU A1291 -5.234 14.979 -32.944 1.00 91.24 C -ATOM 10418 CD1 LEU A1291 -6.230 14.007 -33.583 1.00 91.24 C -ATOM 10419 CD2 LEU A1291 -5.002 14.569 -31.490 1.00 91.24 C -ATOM 10420 N PRO A1292 -0.657 14.643 -33.656 1.00 91.65 N -ATOM 10421 CA PRO A1292 0.534 14.217 -34.389 1.00 91.65 C -ATOM 10422 C PRO A1292 0.200 13.490 -35.701 1.00 91.65 C -ATOM 10423 CB PRO A1292 1.311 13.323 -33.411 1.00 91.65 C -ATOM 10424 O PRO A1292 -0.940 13.075 -35.943 1.00 91.65 O -ATOM 10425 CG PRO A1292 0.232 12.779 -32.478 1.00 91.65 C -ATOM 10426 CD PRO A1292 -0.721 13.965 -32.367 1.00 91.65 C -ATOM 10427 N GLU A1293 1.199 13.288 -36.562 1.00 89.10 N -ATOM 10428 CA GLU A1293 1.037 12.427 -37.742 1.00 89.10 C -ATOM 10429 C GLU A1293 0.656 10.984 -37.350 1.00 89.10 C -ATOM 10430 CB GLU A1293 2.281 12.440 -38.651 1.00 89.10 C -ATOM 10431 O GLU A1293 0.941 10.503 -36.249 1.00 89.10 O -ATOM 10432 CG GLU A1293 2.498 13.803 -39.336 1.00 89.10 C -ATOM 10433 CD GLU A1293 3.440 13.760 -40.561 1.00 89.10 C -ATOM 10434 OE1 GLU A1293 3.640 14.842 -41.160 1.00 89.10 O -ATOM 10435 OE2 GLU A1293 3.893 12.658 -40.957 1.00 89.10 O -ATOM 10436 N LYS A1294 -0.014 10.264 -38.260 1.00 89.62 N -ATOM 10437 CA LYS A1294 -0.282 8.834 -38.064 1.00 89.62 C -ATOM 10438 C LYS A1294 1.026 8.068 -38.252 1.00 89.62 C -ATOM 10439 CB LYS A1294 -1.384 8.350 -39.019 1.00 89.62 C -ATOM 10440 O LYS A1294 1.669 8.215 -39.289 1.00 89.62 O -ATOM 10441 CG LYS A1294 -1.732 6.879 -38.745 1.00 89.62 C -ATOM 10442 CD LYS A1294 -2.932 6.417 -39.575 1.00 89.62 C -ATOM 10443 CE LYS A1294 -3.200 4.938 -39.277 1.00 89.62 C -ATOM 10444 NZ LYS A1294 -4.431 4.462 -39.953 1.00 89.62 N -ATOM 10445 N TYR A1295 1.396 7.239 -37.276 1.00 89.46 N -ATOM 10446 CA TYR A1295 2.647 6.488 -37.340 1.00 89.46 C -ATOM 10447 C TYR A1295 2.714 5.571 -38.579 1.00 89.46 C -ATOM 10448 CB TYR A1295 2.901 5.735 -36.026 1.00 89.46 C -ATOM 10449 O TYR A1295 1.690 5.006 -38.986 1.00 89.46 O -ATOM 10450 CG TYR A1295 1.857 4.723 -35.578 1.00 89.46 C -ATOM 10451 CD1 TYR A1295 1.001 5.020 -34.496 1.00 89.46 C -ATOM 10452 CD2 TYR A1295 1.814 3.443 -36.167 1.00 89.46 C -ATOM 10453 CE1 TYR A1295 0.111 4.044 -34.005 1.00 89.46 C -ATOM 10454 CE2 TYR A1295 0.911 2.472 -35.691 1.00 89.46 C -ATOM 10455 OH TYR A1295 -0.779 1.818 -34.119 1.00 89.46 O -ATOM 10456 CZ TYR A1295 0.064 2.767 -34.603 1.00 89.46 C -ATOM 10457 N PRO A1296 3.899 5.422 -39.203 1.00 89.78 N -ATOM 10458 CA PRO A1296 4.078 4.527 -40.338 1.00 89.78 C -ATOM 10459 C PRO A1296 3.934 3.056 -39.908 1.00 89.78 C -ATOM 10460 CB PRO A1296 5.484 4.822 -40.869 1.00 89.78 C -ATOM 10461 O PRO A1296 4.199 2.729 -38.748 1.00 89.78 O -ATOM 10462 CG PRO A1296 6.239 5.262 -39.615 1.00 89.78 C -ATOM 10463 CD PRO A1296 5.172 6.026 -38.832 1.00 89.78 C -ATOM 10464 N PRO A1297 3.572 2.144 -40.829 1.00 91.13 N -ATOM 10465 CA PRO A1297 3.630 0.713 -40.561 1.00 91.13 C -ATOM 10466 C PRO A1297 5.028 0.266 -40.087 1.00 91.13 C -ATOM 10467 CB PRO A1297 3.227 0.023 -41.869 1.00 91.13 C -ATOM 10468 O PRO A1297 6.034 0.822 -40.541 1.00 91.13 O -ATOM 10469 CG PRO A1297 2.371 1.078 -42.567 1.00 91.13 C -ATOM 10470 CD PRO A1297 3.054 2.385 -42.165 1.00 91.13 C -ATOM 10471 N PRO A1298 5.107 -0.737 -39.196 1.00 91.06 N -ATOM 10472 CA PRO A1298 6.370 -1.318 -38.748 1.00 91.06 C -ATOM 10473 C PRO A1298 7.114 -2.008 -39.901 1.00 91.06 C -ATOM 10474 CB PRO A1298 5.982 -2.309 -37.642 1.00 91.06 C -ATOM 10475 O PRO A1298 6.516 -2.404 -40.903 1.00 91.06 O -ATOM 10476 CG PRO A1298 4.576 -2.747 -38.059 1.00 91.06 C -ATOM 10477 CD PRO A1298 3.984 -1.472 -38.640 1.00 91.06 C -ATOM 10478 N THR A1299 8.422 -2.203 -39.737 1.00 92.50 N -ATOM 10479 CA THR A1299 9.224 -3.043 -40.632 1.00 92.50 C -ATOM 10480 C THR A1299 8.707 -4.479 -40.570 1.00 92.50 C -ATOM 10481 CB THR A1299 10.711 -3.027 -40.245 1.00 92.50 C -ATOM 10482 O THR A1299 8.633 -5.074 -39.494 1.00 92.50 O -ATOM 10483 CG2 THR A1299 11.603 -3.690 -41.294 1.00 92.50 C -ATOM 10484 OG1 THR A1299 11.187 -1.706 -40.097 1.00 92.50 O -ATOM 10485 N GLU A1300 8.360 -5.039 -41.726 1.00 92.44 N -ATOM 10486 CA GLU A1300 7.901 -6.421 -41.836 1.00 92.44 C -ATOM 10487 C GLU A1300 9.019 -7.402 -41.445 1.00 92.44 C -ATOM 10488 CB GLU A1300 7.365 -6.654 -43.258 1.00 92.44 C -ATOM 10489 O GLU A1300 10.177 -7.234 -41.849 1.00 92.44 O -ATOM 10490 CG GLU A1300 6.609 -7.983 -43.396 1.00 92.44 C -ATOM 10491 CD GLU A1300 5.889 -8.136 -44.748 1.00 92.44 C -ATOM 10492 OE1 GLU A1300 5.626 -9.298 -45.124 1.00 92.44 O -ATOM 10493 OE2 GLU A1300 5.547 -7.102 -45.368 1.00 92.44 O -ATOM 10494 N LEU A1301 8.674 -8.425 -40.655 1.00 92.43 N -ATOM 10495 CA LEU A1301 9.568 -9.555 -40.422 1.00 92.43 C -ATOM 10496 C LEU A1301 9.550 -10.445 -41.666 1.00 92.43 C -ATOM 10497 CB LEU A1301 9.168 -10.346 -39.164 1.00 92.43 C -ATOM 10498 O LEU A1301 8.521 -11.029 -41.997 1.00 92.43 O -ATOM 10499 CG LEU A1301 10.204 -11.449 -38.849 1.00 92.43 C -ATOM 10500 CD1 LEU A1301 11.410 -10.882 -38.093 1.00 92.43 C -ATOM 10501 CD2 LEU A1301 9.577 -12.575 -38.028 1.00 92.43 C -ATOM 10502 N LEU A1302 10.695 -10.559 -42.327 1.00 92.16 N -ATOM 10503 CA LEU A1302 10.865 -11.428 -43.482 1.00 92.16 C -ATOM 10504 C LEU A1302 11.033 -12.883 -43.024 1.00 92.16 C -ATOM 10505 CB LEU A1302 12.072 -10.943 -44.303 1.00 92.16 C -ATOM 10506 O LEU A1302 11.817 -13.160 -42.113 1.00 92.16 O -ATOM 10507 CG LEU A1302 11.944 -9.523 -44.883 1.00 92.16 C -ATOM 10508 CD1 LEU A1302 13.250 -9.153 -45.591 1.00 92.16 C -ATOM 10509 CD2 LEU A1302 10.801 -9.396 -45.891 1.00 92.16 C -ATOM 10510 N ASP A1303 10.353 -13.815 -43.696 1.00 90.38 N -ATOM 10511 CA ASP A1303 10.559 -15.257 -43.511 1.00 90.38 C -ATOM 10512 C ASP A1303 11.892 -15.683 -44.153 1.00 90.38 C -ATOM 10513 CB ASP A1303 9.346 -16.048 -44.028 1.00 90.38 C -ATOM 10514 O ASP A1303 11.980 -16.077 -45.318 1.00 90.38 O -ATOM 10515 CG ASP A1303 9.436 -17.542 -43.685 1.00 90.38 C -ATOM 10516 OD1 ASP A1303 10.109 -17.873 -42.681 1.00 90.38 O -ATOM 10517 OD2 ASP A1303 8.804 -18.340 -44.412 1.00 90.38 O -ATOM 10518 N LEU A1304 12.972 -15.473 -43.401 1.00 91.37 N -ATOM 10519 CA LEU A1304 14.344 -15.765 -43.800 1.00 91.37 C -ATOM 10520 C LEU A1304 14.800 -17.092 -43.199 1.00 91.37 C -ATOM 10521 CB LEU A1304 15.279 -14.626 -43.356 1.00 91.37 C -ATOM 10522 O LEU A1304 14.529 -17.391 -42.037 1.00 91.37 O -ATOM 10523 CG LEU A1304 14.977 -13.256 -43.984 1.00 91.37 C -ATOM 10524 CD1 LEU A1304 15.900 -12.201 -43.375 1.00 91.37 C -ATOM 10525 CD2 LEU A1304 15.170 -13.239 -45.502 1.00 91.37 C -ATOM 10526 N GLN A1305 15.599 -17.844 -43.961 1.00 90.51 N -ATOM 10527 CA GLN A1305 16.269 -19.037 -43.449 1.00 90.51 C -ATOM 10528 C GLN A1305 17.101 -18.677 -42.195 1.00 90.51 C -ATOM 10529 CB GLN A1305 17.143 -19.645 -44.558 1.00 90.51 C -ATOM 10530 O GLN A1305 18.004 -17.843 -42.314 1.00 90.51 O -ATOM 10531 CG GLN A1305 17.751 -20.980 -44.105 1.00 90.51 C -ATOM 10532 CD GLN A1305 18.516 -21.706 -45.209 1.00 90.51 C -ATOM 10533 NE2 GLN A1305 18.688 -23.004 -45.086 1.00 90.51 N -ATOM 10534 OE1 GLN A1305 18.982 -21.152 -46.190 1.00 90.51 O -ATOM 10535 N PRO A1306 16.840 -19.290 -41.018 1.00 91.12 N -ATOM 10536 CA PRO A1306 17.506 -18.927 -39.768 1.00 91.12 C -ATOM 10537 C PRO A1306 19.028 -18.995 -39.876 1.00 91.12 C -ATOM 10538 CB PRO A1306 16.963 -19.886 -38.704 1.00 91.12 C -ATOM 10539 O PRO A1306 19.595 -20.007 -40.298 1.00 91.12 O -ATOM 10540 CG PRO A1306 15.557 -20.182 -39.218 1.00 91.12 C -ATOM 10541 CD PRO A1306 15.748 -20.214 -40.733 1.00 91.12 C -ATOM 10542 N LEU A1307 19.699 -17.903 -39.509 1.00 92.56 N -ATOM 10543 CA LEU A1307 21.124 -17.750 -39.764 1.00 92.56 C -ATOM 10544 C LEU A1307 21.956 -18.577 -38.763 1.00 92.56 C -ATOM 10545 CB LEU A1307 21.461 -16.253 -39.720 1.00 92.56 C -ATOM 10546 O LEU A1307 21.839 -18.355 -37.557 1.00 92.56 O -ATOM 10547 CG LEU A1307 22.856 -15.930 -40.266 1.00 92.56 C -ATOM 10548 CD1 LEU A1307 22.903 -16.019 -41.796 1.00 92.56 C -ATOM 10549 CD2 LEU A1307 23.231 -14.509 -39.873 1.00 92.56 C -ATOM 10550 N PRO A1308 22.819 -19.508 -39.209 1.00 94.57 N -ATOM 10551 CA PRO A1308 23.682 -20.267 -38.307 1.00 94.57 C -ATOM 10552 C PRO A1308 24.831 -19.401 -37.775 1.00 94.57 C -ATOM 10553 CB PRO A1308 24.193 -21.444 -39.142 1.00 94.57 C -ATOM 10554 O PRO A1308 25.312 -18.497 -38.462 1.00 94.57 O -ATOM 10555 CG PRO A1308 24.245 -20.862 -40.555 1.00 94.57 C -ATOM 10556 CD PRO A1308 23.038 -19.925 -40.587 1.00 94.57 C -ATOM 10557 N VAL A1309 25.350 -19.737 -36.589 1.00 93.69 N -ATOM 10558 CA VAL A1309 26.493 -19.036 -35.961 1.00 93.69 C -ATOM 10559 C VAL A1309 27.725 -18.957 -36.885 1.00 93.69 C -ATOM 10560 CB VAL A1309 26.828 -19.694 -34.605 1.00 93.69 C -ATOM 10561 O VAL A1309 28.423 -17.943 -36.909 1.00 93.69 O -ATOM 10562 CG1 VAL A1309 28.084 -19.110 -33.952 1.00 93.69 C -ATOM 10563 CG2 VAL A1309 25.667 -19.508 -33.616 1.00 93.69 C -ATOM 10564 N SER A1310 27.936 -19.964 -37.740 1.00 93.07 N -ATOM 10565 CA SER A1310 29.005 -20.010 -38.755 1.00 93.07 C -ATOM 10566 C SER A1310 28.922 -18.926 -39.846 1.00 93.07 C -ATOM 10567 CB SER A1310 29.019 -21.399 -39.399 1.00 93.07 C -ATOM 10568 O SER A1310 29.823 -18.815 -40.677 1.00 93.07 O -ATOM 10569 OG SER A1310 27.780 -21.666 -40.039 1.00 93.07 O -ATOM 10570 N ALA A1311 27.862 -18.111 -39.879 1.00 92.19 N -ATOM 10571 CA ALA A1311 27.783 -16.933 -40.742 1.00 92.19 C -ATOM 10572 C ALA A1311 28.811 -15.842 -40.378 1.00 92.19 C -ATOM 10573 CB ALA A1311 26.356 -16.390 -40.683 1.00 92.19 C -ATOM 10574 O ALA A1311 29.132 -15.010 -41.228 1.00 92.19 O -ATOM 10575 N LEU A1312 29.359 -15.869 -39.155 1.00 92.21 N -ATOM 10576 CA LEU A1312 30.404 -14.949 -38.689 1.00 92.21 C -ATOM 10577 C LEU A1312 31.747 -15.135 -39.421 1.00 92.21 C -ATOM 10578 CB LEU A1312 30.582 -15.138 -37.170 1.00 92.21 C -ATOM 10579 O LEU A1312 32.498 -14.163 -39.543 1.00 92.21 O -ATOM 10580 CG LEU A1312 29.374 -14.685 -36.325 1.00 92.21 C -ATOM 10581 CD1 LEU A1312 29.534 -15.171 -34.885 1.00 92.21 C -ATOM 10582 CD2 LEU A1312 29.240 -13.160 -36.294 1.00 92.21 C -ATOM 10583 N ARG A1313 32.027 -16.342 -39.944 1.00 91.49 N -ATOM 10584 CA ARG A1313 33.253 -16.719 -40.684 1.00 91.49 C -ATOM 10585 C ARG A1313 34.545 -16.482 -39.890 1.00 91.49 C -ATOM 10586 CB ARG A1313 33.287 -16.062 -42.076 1.00 91.49 C -ATOM 10587 O ARG A1313 35.580 -16.136 -40.459 1.00 91.49 O -ATOM 10588 CG ARG A1313 32.054 -16.364 -42.934 1.00 91.49 C -ATOM 10589 CD ARG A1313 32.135 -15.554 -44.229 1.00 91.49 C -ATOM 10590 NE ARG A1313 30.918 -15.726 -45.040 1.00 91.49 N -ATOM 10591 NH1 ARG A1313 31.376 -14.111 -46.604 1.00 91.49 N -ATOM 10592 NH2 ARG A1313 29.459 -15.250 -46.719 1.00 91.49 N -ATOM 10593 CZ ARG A1313 30.593 -15.033 -46.115 1.00 91.49 C -ATOM 10594 N ASN A1314 34.476 -16.648 -38.574 1.00 91.71 N -ATOM 10595 CA ASN A1314 35.588 -16.474 -37.652 1.00 91.71 C -ATOM 10596 C ASN A1314 35.387 -17.379 -36.433 1.00 91.71 C -ATOM 10597 CB ASN A1314 35.701 -14.987 -37.262 1.00 91.71 C -ATOM 10598 O ASN A1314 34.567 -17.093 -35.562 1.00 91.71 O -ATOM 10599 CG ASN A1314 36.864 -14.703 -36.323 1.00 91.71 C -ATOM 10600 ND2 ASN A1314 37.185 -13.453 -36.113 1.00 91.71 N -ATOM 10601 OD1 ASN A1314 37.501 -15.583 -35.760 1.00 91.71 O -ATOM 10602 N SER A1315 36.200 -18.429 -36.334 1.00 91.56 N -ATOM 10603 CA SER A1315 36.078 -19.456 -35.297 1.00 91.56 C -ATOM 10604 C SER A1315 36.303 -18.946 -33.866 1.00 91.56 C -ATOM 10605 CB SER A1315 37.014 -20.620 -35.626 1.00 91.56 C -ATOM 10606 O SER A1315 35.804 -19.549 -32.920 1.00 91.56 O -ATOM 10607 OG SER A1315 36.814 -21.074 -36.958 1.00 91.56 O -ATOM 10608 N ALA A1316 36.992 -17.813 -33.681 1.00 91.52 N -ATOM 10609 CA ALA A1316 37.090 -17.149 -32.377 1.00 91.52 C -ATOM 10610 C ALA A1316 35.791 -16.412 -31.993 1.00 91.52 C -ATOM 10611 CB ALA A1316 38.294 -16.199 -32.412 1.00 91.52 C -ATOM 10612 O ALA A1316 35.503 -16.259 -30.813 1.00 91.52 O -ATOM 10613 N PHE A1317 35.002 -15.960 -32.973 1.00 94.08 N -ATOM 10614 CA PHE A1317 33.702 -15.322 -32.739 1.00 94.08 C -ATOM 10615 C PHE A1317 32.582 -16.368 -32.624 1.00 94.08 C -ATOM 10616 CB PHE A1317 33.391 -14.332 -33.872 1.00 94.08 C -ATOM 10617 O PHE A1317 31.671 -16.222 -31.815 1.00 94.08 O -ATOM 10618 CG PHE A1317 34.347 -13.173 -34.128 1.00 94.08 C -ATOM 10619 CD1 PHE A1317 35.421 -12.854 -33.267 1.00 94.08 C -ATOM 10620 CD2 PHE A1317 34.077 -12.334 -35.225 1.00 94.08 C -ATOM 10621 CE1 PHE A1317 36.206 -11.709 -33.505 1.00 94.08 C -ATOM 10622 CE2 PHE A1317 34.853 -11.186 -35.456 1.00 94.08 C -ATOM 10623 CZ PHE A1317 35.917 -10.869 -34.596 1.00 94.08 C -ATOM 10624 N GLU A1318 32.666 -17.449 -33.402 1.00 93.33 N -ATOM 10625 CA GLU A1318 31.738 -18.587 -33.354 1.00 93.33 C -ATOM 10626 C GLU A1318 31.741 -19.260 -31.967 1.00 93.33 C -ATOM 10627 CB GLU A1318 32.116 -19.573 -34.481 1.00 93.33 C -ATOM 10628 O GLU A1318 30.675 -19.578 -31.430 1.00 93.33 O -ATOM 10629 CG GLU A1318 31.783 -19.005 -35.879 1.00 93.33 C -ATOM 10630 CD GLU A1318 32.696 -19.451 -37.040 1.00 93.33 C -ATOM 10631 OE1 GLU A1318 32.667 -18.737 -38.073 1.00 93.33 O -ATOM 10632 OE2 GLU A1318 33.438 -20.454 -36.926 1.00 93.33 O -ATOM 10633 N SER A1319 32.913 -19.355 -31.323 1.00 92.10 N -ATOM 10634 CA SER A1319 33.079 -19.904 -29.966 1.00 92.10 C -ATOM 10635 C SER A1319 32.404 -19.095 -28.845 1.00 92.10 C -ATOM 10636 CB SER A1319 34.566 -20.089 -29.646 1.00 92.10 C -ATOM 10637 O SER A1319 32.370 -19.553 -27.704 1.00 92.10 O -ATOM 10638 OG SER A1319 35.166 -18.849 -29.328 1.00 92.10 O -ATOM 10639 N LEU A1320 31.852 -17.908 -29.129 1.00 91.47 N -ATOM 10640 CA LEU A1320 31.071 -17.127 -28.160 1.00 91.47 C -ATOM 10641 C LEU A1320 29.605 -17.589 -28.065 1.00 91.47 C -ATOM 10642 CB LEU A1320 31.122 -15.634 -28.532 1.00 91.47 C -ATOM 10643 O LEU A1320 28.960 -17.372 -27.035 1.00 91.47 O -ATOM 10644 CG LEU A1320 32.519 -15.015 -28.721 1.00 91.47 C -ATOM 10645 CD1 LEU A1320 32.359 -13.517 -28.983 1.00 91.47 C -ATOM 10646 CD2 LEU A1320 33.415 -15.205 -27.501 1.00 91.47 C -ATOM 10647 N TYR A1321 29.081 -18.209 -29.131 1.00 93.21 N -ATOM 10648 CA TYR A1321 27.643 -18.452 -29.314 1.00 93.21 C -ATOM 10649 C TYR A1321 27.277 -19.907 -29.608 1.00 93.21 C -ATOM 10650 CB TYR A1321 27.110 -17.586 -30.461 1.00 93.21 C -ATOM 10651 O TYR A1321 26.196 -20.329 -29.209 1.00 93.21 O -ATOM 10652 CG TYR A1321 27.481 -16.121 -30.395 1.00 93.21 C -ATOM 10653 CD1 TYR A1321 26.889 -15.280 -29.434 1.00 93.21 C -ATOM 10654 CD2 TYR A1321 28.434 -15.609 -31.295 1.00 93.21 C -ATOM 10655 CE1 TYR A1321 27.253 -13.921 -29.377 1.00 93.21 C -ATOM 10656 CE2 TYR A1321 28.798 -14.254 -31.241 1.00 93.21 C -ATOM 10657 OH TYR A1321 28.568 -12.103 -30.228 1.00 93.21 O -ATOM 10658 CZ TYR A1321 28.209 -13.408 -30.279 1.00 93.21 C -ATOM 10659 N GLN A1322 28.150 -20.675 -30.272 1.00 88.96 N -ATOM 10660 CA GLN A1322 27.843 -22.032 -30.757 1.00 88.96 C -ATOM 10661 C GLN A1322 27.354 -22.991 -29.651 1.00 88.96 C -ATOM 10662 CB GLN A1322 29.084 -22.592 -31.483 1.00 88.96 C -ATOM 10663 O GLN A1322 26.503 -23.840 -29.903 1.00 88.96 O -ATOM 10664 CG GLN A1322 30.239 -22.884 -30.510 1.00 88.96 C -ATOM 10665 CD GLN A1322 31.545 -23.324 -31.150 1.00 88.96 C -ATOM 10666 NE2 GLN A1322 32.444 -23.842 -30.343 1.00 88.96 N -ATOM 10667 OE1 GLN A1322 31.796 -23.208 -32.340 1.00 88.96 O -ATOM 10668 N ASP A1323 27.854 -22.817 -28.422 1.00 88.55 N -ATOM 10669 CA ASP A1323 27.494 -23.624 -27.249 1.00 88.55 C -ATOM 10670 C ASP A1323 26.254 -23.072 -26.507 1.00 88.55 C -ATOM 10671 CB ASP A1323 28.700 -23.706 -26.293 1.00 88.55 C -ATOM 10672 O ASP A1323 25.723 -23.727 -25.612 1.00 88.55 O -ATOM 10673 CG ASP A1323 30.020 -24.101 -26.972 1.00 88.55 C -ATOM 10674 OD1 ASP A1323 30.056 -25.129 -27.683 1.00 88.55 O -ATOM 10675 OD2 ASP A1323 31.000 -23.339 -26.806 1.00 88.55 O -ATOM 10676 N LYS A1324 25.799 -21.857 -26.859 1.00 88.82 N -ATOM 10677 CA LYS A1324 24.627 -21.172 -26.282 1.00 88.82 C -ATOM 10678 C LYS A1324 23.370 -21.359 -27.150 1.00 88.82 C -ATOM 10679 CB LYS A1324 24.928 -19.672 -26.019 1.00 88.82 C -ATOM 10680 O LYS A1324 22.286 -21.533 -26.599 1.00 88.82 O -ATOM 10681 CG LYS A1324 26.096 -19.405 -25.038 1.00 88.82 C -ATOM 10682 CD LYS A1324 26.216 -17.926 -24.587 1.00 88.82 C -ATOM 10683 CE LYS A1324 27.403 -17.725 -23.613 1.00 88.82 C -ATOM 10684 NZ LYS A1324 27.461 -16.380 -22.953 1.00 88.82 N -ATOM 10685 N PHE A1325 23.494 -21.323 -28.482 1.00 91.06 N -ATOM 10686 CA PHE A1325 22.401 -21.572 -29.437 1.00 91.06 C -ATOM 10687 C PHE A1325 22.926 -21.905 -30.858 1.00 91.06 C -ATOM 10688 CB PHE A1325 21.451 -20.357 -29.486 1.00 91.06 C -ATOM 10689 O PHE A1325 23.973 -21.397 -31.258 1.00 91.06 O -ATOM 10690 CG PHE A1325 22.134 -19.015 -29.679 1.00 91.06 C -ATOM 10691 CD1 PHE A1325 22.398 -18.186 -28.571 1.00 91.06 C -ATOM 10692 CD2 PHE A1325 22.531 -18.604 -30.963 1.00 91.06 C -ATOM 10693 CE1 PHE A1325 23.063 -16.958 -28.748 1.00 91.06 C -ATOM 10694 CE2 PHE A1325 23.199 -17.383 -31.140 1.00 91.06 C -ATOM 10695 CZ PHE A1325 23.465 -16.557 -30.034 1.00 91.06 C -ATOM 10696 N PRO A1326 22.204 -22.716 -31.662 1.00 91.30 N -ATOM 10697 CA PRO A1326 22.654 -23.117 -33.004 1.00 91.30 C -ATOM 10698 C PRO A1326 22.389 -22.073 -34.108 1.00 91.30 C -ATOM 10699 CB PRO A1326 21.902 -24.424 -33.285 1.00 91.30 C -ATOM 10700 O PRO A1326 23.155 -21.980 -35.070 1.00 91.30 O -ATOM 10701 CG PRO A1326 20.596 -24.263 -32.505 1.00 91.30 C -ATOM 10702 CD PRO A1326 21.020 -23.471 -31.271 1.00 91.30 C -ATOM 10703 N PHE A1327 21.315 -21.289 -33.974 1.00 93.94 N -ATOM 10704 CA PHE A1327 20.867 -20.293 -34.952 1.00 93.94 C -ATOM 10705 C PHE A1327 20.543 -18.970 -34.260 1.00 93.94 C -ATOM 10706 CB PHE A1327 19.620 -20.786 -35.708 1.00 93.94 C -ATOM 10707 O PHE A1327 20.046 -18.960 -33.133 1.00 93.94 O -ATOM 10708 CG PHE A1327 19.785 -22.099 -36.449 1.00 93.94 C -ATOM 10709 CD1 PHE A1327 20.447 -22.131 -37.688 1.00 93.94 C -ATOM 10710 CD2 PHE A1327 19.258 -23.289 -35.910 1.00 93.94 C -ATOM 10711 CE1 PHE A1327 20.612 -23.349 -38.371 1.00 93.94 C -ATOM 10712 CE2 PHE A1327 19.429 -24.509 -36.588 1.00 93.94 C -ATOM 10713 CZ PHE A1327 20.111 -24.540 -37.817 1.00 93.94 C -ATOM 10714 N PHE A1328 20.773 -17.864 -34.959 1.00 94.16 N -ATOM 10715 CA PHE A1328 20.247 -16.557 -34.584 1.00 94.16 C -ATOM 10716 C PHE A1328 18.733 -16.499 -34.831 1.00 94.16 C -ATOM 10717 CB PHE A1328 20.996 -15.474 -35.368 1.00 94.16 C -ATOM 10718 O PHE A1328 18.211 -17.138 -35.747 1.00 94.16 O -ATOM 10719 CG PHE A1328 22.485 -15.419 -35.079 1.00 94.16 C -ATOM 10720 CD1 PHE A1328 22.941 -15.012 -33.810 1.00 94.16 C -ATOM 10721 CD2 PHE A1328 23.417 -15.778 -36.071 1.00 94.16 C -ATOM 10722 CE1 PHE A1328 24.321 -14.978 -33.534 1.00 94.16 C -ATOM 10723 CE2 PHE A1328 24.795 -15.731 -35.800 1.00 94.16 C -ATOM 10724 CZ PHE A1328 25.246 -15.347 -34.525 1.00 94.16 C -ATOM 10725 N ASN A1329 18.014 -15.717 -34.023 1.00 93.33 N -ATOM 10726 CA ASN A1329 16.560 -15.578 -34.153 1.00 93.33 C -ATOM 10727 C ASN A1329 16.165 -14.800 -35.439 1.00 93.33 C -ATOM 10728 CB ASN A1329 15.999 -15.034 -32.819 1.00 93.33 C -ATOM 10729 O ASN A1329 17.044 -14.236 -36.100 1.00 93.33 O -ATOM 10730 CG ASN A1329 16.176 -13.543 -32.581 1.00 93.33 C -ATOM 10731 ND2 ASN A1329 16.316 -13.137 -31.342 1.00 93.33 N -ATOM 10732 OD1 ASN A1329 16.126 -12.723 -33.480 1.00 93.33 O -ATOM 10733 N PRO A1330 14.874 -14.741 -35.827 1.00 93.54 N -ATOM 10734 CA PRO A1330 14.457 -14.084 -37.072 1.00 93.54 C -ATOM 10735 C PRO A1330 14.847 -12.598 -37.169 1.00 93.54 C -ATOM 10736 CB PRO A1330 12.941 -14.287 -37.142 1.00 93.54 C -ATOM 10737 O PRO A1330 15.344 -12.160 -38.204 1.00 93.54 O -ATOM 10738 CG PRO A1330 12.731 -15.598 -36.391 1.00 93.54 C -ATOM 10739 CD PRO A1330 13.755 -15.485 -35.263 1.00 93.54 C -ATOM 10740 N ILE A1331 14.714 -11.838 -36.075 1.00 94.80 N -ATOM 10741 CA ILE A1331 15.111 -10.420 -36.007 1.00 94.80 C -ATOM 10742 C ILE A1331 16.622 -10.282 -36.224 1.00 94.80 C -ATOM 10743 CB ILE A1331 14.670 -9.807 -34.653 1.00 94.80 C -ATOM 10744 O ILE A1331 17.064 -9.518 -37.081 1.00 94.80 O -ATOM 10745 CG1 ILE A1331 13.132 -9.669 -34.611 1.00 94.80 C -ATOM 10746 CG2 ILE A1331 15.354 -8.450 -34.387 1.00 94.80 C -ATOM 10747 CD1 ILE A1331 12.592 -9.485 -33.188 1.00 94.80 C -ATOM 10748 N GLN A1332 17.417 -11.055 -35.482 1.00 95.70 N -ATOM 10749 CA GLN A1332 18.877 -11.078 -35.594 1.00 95.70 C -ATOM 10750 C GLN A1332 19.321 -11.479 -37.008 1.00 95.70 C -ATOM 10751 CB GLN A1332 19.442 -12.056 -34.558 1.00 95.70 C -ATOM 10752 O GLN A1332 20.206 -10.841 -37.569 1.00 95.70 O -ATOM 10753 CG GLN A1332 19.298 -11.558 -33.111 1.00 95.70 C -ATOM 10754 CD GLN A1332 19.544 -12.657 -32.081 1.00 95.70 C -ATOM 10755 NE2 GLN A1332 19.712 -12.305 -30.828 1.00 95.70 N -ATOM 10756 OE1 GLN A1332 19.571 -13.848 -32.361 1.00 95.70 O -ATOM 10757 N THR A1333 18.665 -12.478 -37.606 1.00 95.98 N -ATOM 10758 CA THR A1333 18.880 -12.937 -38.988 1.00 95.98 C -ATOM 10759 C THR A1333 18.621 -11.818 -40.003 1.00 95.98 C -ATOM 10760 CB THR A1333 17.988 -14.162 -39.274 1.00 95.98 C -ATOM 10761 O THR A1333 19.451 -11.593 -40.883 1.00 95.98 O -ATOM 10762 CG2 THR A1333 17.979 -14.606 -40.736 1.00 95.98 C -ATOM 10763 OG1 THR A1333 18.433 -15.257 -38.500 1.00 95.98 O -ATOM 10764 N GLN A1334 17.519 -11.072 -39.860 1.00 95.89 N -ATOM 10765 CA GLN A1334 17.157 -9.982 -40.772 1.00 95.89 C -ATOM 10766 C GLN A1334 18.099 -8.773 -40.664 1.00 95.89 C -ATOM 10767 CB GLN A1334 15.684 -9.611 -40.533 1.00 95.89 C -ATOM 10768 O GLN A1334 18.476 -8.206 -41.690 1.00 95.89 O -ATOM 10769 CG GLN A1334 15.144 -8.567 -41.531 1.00 95.89 C -ATOM 10770 CD GLN A1334 13.623 -8.418 -41.473 1.00 95.89 C -ATOM 10771 NE2 GLN A1334 13.057 -7.358 -42.004 1.00 95.89 N -ATOM 10772 OE1 GLN A1334 12.906 -9.260 -40.967 1.00 95.89 O -ATOM 10773 N VAL A1335 18.529 -8.389 -39.454 1.00 95.53 N -ATOM 10774 CA VAL A1335 19.444 -7.242 -39.274 1.00 95.53 C -ATOM 10775 C VAL A1335 20.921 -7.589 -39.498 1.00 95.53 C -ATOM 10776 CB VAL A1335 19.245 -6.516 -37.928 1.00 95.53 C -ATOM 10777 O VAL A1335 21.716 -6.684 -39.761 1.00 95.53 O -ATOM 10778 CG1 VAL A1335 17.777 -6.141 -37.696 1.00 95.53 C -ATOM 10779 CG2 VAL A1335 19.752 -7.307 -36.719 1.00 95.53 C -ATOM 10780 N PHE A1336 21.306 -8.873 -39.427 1.00 95.80 N -ATOM 10781 CA PHE A1336 22.705 -9.327 -39.474 1.00 95.80 C -ATOM 10782 C PHE A1336 23.497 -8.720 -40.631 1.00 95.80 C -ATOM 10783 CB PHE A1336 22.768 -10.859 -39.594 1.00 95.80 C -ATOM 10784 O PHE A1336 24.607 -8.238 -40.426 1.00 95.80 O -ATOM 10785 CG PHE A1336 24.180 -11.407 -39.721 1.00 95.80 C -ATOM 10786 CD1 PHE A1336 24.736 -11.690 -40.985 1.00 95.80 C -ATOM 10787 CD2 PHE A1336 24.938 -11.648 -38.561 1.00 95.80 C -ATOM 10788 CE1 PHE A1336 26.037 -12.221 -41.082 1.00 95.80 C -ATOM 10789 CE2 PHE A1336 26.234 -12.181 -38.657 1.00 95.80 C -ATOM 10790 CZ PHE A1336 26.783 -12.472 -39.917 1.00 95.80 C -ATOM 10791 N ASN A1337 22.942 -8.712 -41.846 1.00 93.76 N -ATOM 10792 CA ASN A1337 23.687 -8.242 -43.011 1.00 93.76 C -ATOM 10793 C ASN A1337 24.038 -6.746 -42.910 1.00 93.76 C -ATOM 10794 CB ASN A1337 22.906 -8.581 -44.287 1.00 93.76 C -ATOM 10795 O ASN A1337 25.174 -6.367 -43.179 1.00 93.76 O -ATOM 10796 CG ASN A1337 23.740 -8.270 -45.515 1.00 93.76 C -ATOM 10797 ND2 ASN A1337 23.289 -7.383 -46.368 1.00 93.76 N -ATOM 10798 OD1 ASN A1337 24.822 -8.806 -45.704 1.00 93.76 O -ATOM 10799 N THR A1338 23.108 -5.901 -42.468 1.00 94.84 N -ATOM 10800 CA THR A1338 23.367 -4.463 -42.291 1.00 94.84 C -ATOM 10801 C THR A1338 24.304 -4.209 -41.109 1.00 94.84 C -ATOM 10802 CB THR A1338 22.045 -3.702 -42.114 1.00 94.84 C -ATOM 10803 O THR A1338 25.249 -3.430 -41.211 1.00 94.84 O -ATOM 10804 CG2 THR A1338 22.225 -2.189 -42.152 1.00 94.84 C -ATOM 10805 OG1 THR A1338 21.176 -4.026 -43.175 1.00 94.84 O -ATOM 10806 N VAL A1339 24.109 -4.903 -39.985 1.00 95.62 N -ATOM 10807 CA VAL A1339 24.911 -4.657 -38.779 1.00 95.62 C -ATOM 10808 C VAL A1339 26.335 -5.218 -38.901 1.00 95.62 C -ATOM 10809 CB VAL A1339 24.191 -5.180 -37.526 1.00 95.62 C -ATOM 10810 O VAL A1339 27.293 -4.528 -38.555 1.00 95.62 O -ATOM 10811 CG1 VAL A1339 24.987 -4.809 -36.278 1.00 95.62 C -ATOM 10812 CG2 VAL A1339 22.804 -4.548 -37.337 1.00 95.62 C -ATOM 10813 N TYR A1340 26.504 -6.437 -39.419 1.00 95.56 N -ATOM 10814 CA TYR A1340 27.803 -7.113 -39.508 1.00 95.56 C -ATOM 10815 C TYR A1340 28.567 -6.784 -40.801 1.00 95.56 C -ATOM 10816 CB TYR A1340 27.601 -8.629 -39.343 1.00 95.56 C -ATOM 10817 O TYR A1340 29.784 -6.596 -40.748 1.00 95.56 O -ATOM 10818 CG TYR A1340 28.870 -9.420 -39.065 1.00 95.56 C -ATOM 10819 CD1 TYR A1340 29.374 -10.326 -40.019 1.00 95.56 C -ATOM 10820 CD2 TYR A1340 29.526 -9.279 -37.827 1.00 95.56 C -ATOM 10821 CE1 TYR A1340 30.508 -11.113 -39.727 1.00 95.56 C -ATOM 10822 CE2 TYR A1340 30.674 -10.043 -37.541 1.00 95.56 C -ATOM 10823 OH TYR A1340 32.232 -11.751 -38.170 1.00 95.56 O -ATOM 10824 CZ TYR A1340 31.160 -10.973 -38.482 1.00 95.56 C -ATOM 10825 N ASN A1341 27.888 -6.664 -41.955 1.00 93.53 N -ATOM 10826 CA ASN A1341 28.552 -6.485 -43.258 1.00 93.53 C -ATOM 10827 C ASN A1341 28.606 -5.029 -43.770 1.00 93.53 C -ATOM 10828 CB ASN A1341 27.985 -7.446 -44.321 1.00 93.53 C -ATOM 10829 O ASN A1341 29.511 -4.742 -44.561 1.00 93.53 O -ATOM 10830 CG ASN A1341 28.097 -8.912 -43.945 1.00 93.53 C -ATOM 10831 ND2 ASN A1341 27.101 -9.707 -44.251 1.00 93.53 N -ATOM 10832 OD1 ASN A1341 29.092 -9.379 -43.418 1.00 93.53 O -ATOM 10833 N SER A1342 27.747 -4.108 -43.307 1.00 92.66 N -ATOM 10834 CA SER A1342 27.829 -2.665 -43.626 1.00 92.66 C -ATOM 10835 C SER A1342 28.396 -1.830 -42.465 1.00 92.66 C -ATOM 10836 CB SER A1342 26.489 -2.125 -44.172 1.00 92.66 C -ATOM 10837 O SER A1342 28.494 -2.313 -41.337 1.00 92.66 O -ATOM 10838 OG SER A1342 25.831 -1.237 -43.293 1.00 92.66 O -ATOM 10839 N ASP A1343 28.798 -0.587 -42.756 1.00 92.77 N -ATOM 10840 CA ASP A1343 29.263 0.417 -41.780 1.00 92.77 C -ATOM 10841 C ASP A1343 28.208 1.479 -41.438 1.00 92.77 C -ATOM 10842 CB ASP A1343 30.550 1.085 -42.295 1.00 92.77 C -ATOM 10843 O ASP A1343 28.479 2.385 -40.654 1.00 92.77 O -ATOM 10844 CG ASP A1343 31.734 0.155 -42.104 1.00 92.77 C -ATOM 10845 OD1 ASP A1343 31.948 -0.295 -40.960 1.00 92.77 O -ATOM 10846 OD2 ASP A1343 32.377 -0.248 -43.097 1.00 92.77 O -ATOM 10847 N ASP A1344 27.002 1.374 -41.999 1.00 94.20 N -ATOM 10848 CA ASP A1344 25.958 2.391 -41.837 1.00 94.20 C -ATOM 10849 C ASP A1344 25.500 2.493 -40.378 1.00 94.20 C -ATOM 10850 CB ASP A1344 24.739 2.078 -42.718 1.00 94.20 C -ATOM 10851 O ASP A1344 25.529 1.498 -39.644 1.00 94.20 O -ATOM 10852 CG ASP A1344 25.103 1.782 -44.171 1.00 94.20 C -ATOM 10853 OD1 ASP A1344 25.786 2.617 -44.796 1.00 94.20 O -ATOM 10854 OD2 ASP A1344 24.709 0.684 -44.630 1.00 94.20 O -ATOM 10855 N ASN A1345 25.001 3.662 -39.972 1.00 96.97 N -ATOM 10856 CA ASN A1345 24.262 3.783 -38.717 1.00 96.97 C -ATOM 10857 C ASN A1345 22.973 2.947 -38.796 1.00 96.97 C -ATOM 10858 CB ASN A1345 23.972 5.260 -38.385 1.00 96.97 C -ATOM 10859 O ASN A1345 22.282 2.967 -39.821 1.00 96.97 O -ATOM 10860 CG ASN A1345 25.195 6.066 -37.991 1.00 96.97 C -ATOM 10861 ND2 ASN A1345 25.017 7.297 -37.574 1.00 96.97 N -ATOM 10862 OD1 ASN A1345 26.327 5.610 -38.009 1.00 96.97 O -ATOM 10863 N VAL A1346 22.657 2.213 -37.725 1.00 97.11 N -ATOM 10864 CA VAL A1346 21.527 1.266 -37.686 1.00 97.11 C -ATOM 10865 C VAL A1346 20.627 1.545 -36.488 1.00 97.11 C -ATOM 10866 CB VAL A1346 21.982 -0.213 -37.663 1.00 97.11 C -ATOM 10867 O VAL A1346 21.115 1.674 -35.365 1.00 97.11 O -ATOM 10868 CG1 VAL A1346 20.812 -1.160 -37.972 1.00 97.11 C -ATOM 10869 CG2 VAL A1346 23.086 -0.515 -38.682 1.00 97.11 C -ATOM 10870 N PHE A1347 19.315 1.556 -36.719 1.00 97.48 N -ATOM 10871 CA PHE A1347 18.297 1.514 -35.668 1.00 97.48 C -ATOM 10872 C PHE A1347 17.634 0.129 -35.639 1.00 97.48 C -ATOM 10873 CB PHE A1347 17.278 2.642 -35.886 1.00 97.48 C -ATOM 10874 O PHE A1347 17.229 -0.376 -36.689 1.00 97.48 O -ATOM 10875 CG PHE A1347 16.124 2.615 -34.900 1.00 97.48 C -ATOM 10876 CD1 PHE A1347 14.983 1.835 -35.174 1.00 97.48 C -ATOM 10877 CD2 PHE A1347 16.207 3.324 -33.686 1.00 97.48 C -ATOM 10878 CE1 PHE A1347 13.938 1.758 -34.239 1.00 97.48 C -ATOM 10879 CE2 PHE A1347 15.159 3.247 -32.750 1.00 97.48 C -ATOM 10880 CZ PHE A1347 14.028 2.459 -33.026 1.00 97.48 C -ATOM 10881 N VAL A1348 17.499 -0.469 -34.449 1.00 97.15 N -ATOM 10882 CA VAL A1348 16.789 -1.739 -34.218 1.00 97.15 C -ATOM 10883 C VAL A1348 15.797 -1.591 -33.057 1.00 97.15 C -ATOM 10884 CB VAL A1348 17.753 -2.923 -33.990 1.00 97.15 C -ATOM 10885 O VAL A1348 16.156 -1.741 -31.889 1.00 97.15 O -ATOM 10886 CG1 VAL A1348 16.979 -4.250 -33.953 1.00 97.15 C -ATOM 10887 CG2 VAL A1348 18.814 -3.042 -35.095 1.00 97.15 C -ATOM 10888 N GLY A1349 14.536 -1.317 -33.388 1.00 95.98 N -ATOM 10889 CA GLY A1349 13.398 -1.352 -32.470 1.00 95.98 C -ATOM 10890 C GLY A1349 12.755 -2.736 -32.452 1.00 95.98 C -ATOM 10891 O GLY A1349 12.298 -3.213 -33.490 1.00 95.98 O -ATOM 10892 N ALA A1350 12.737 -3.392 -31.292 1.00 94.88 N -ATOM 10893 CA ALA A1350 12.129 -4.709 -31.093 1.00 94.88 C -ATOM 10894 C ALA A1350 11.746 -4.926 -29.614 1.00 94.88 C -ATOM 10895 CB ALA A1350 13.123 -5.784 -31.553 1.00 94.88 C -ATOM 10896 O ALA A1350 12.473 -4.463 -28.728 1.00 94.88 O -ATOM 10897 N PRO A1351 10.660 -5.662 -29.309 1.00 92.36 N -ATOM 10898 CA PRO A1351 10.169 -5.803 -27.939 1.00 92.36 C -ATOM 10899 C PRO A1351 11.184 -6.508 -27.028 1.00 92.36 C -ATOM 10900 CB PRO A1351 8.851 -6.578 -28.054 1.00 92.36 C -ATOM 10901 O PRO A1351 11.945 -7.383 -27.464 1.00 92.36 O -ATOM 10902 CG PRO A1351 9.024 -7.389 -29.340 1.00 92.36 C -ATOM 10903 CD PRO A1351 9.848 -6.456 -30.225 1.00 92.36 C -ATOM 10904 N THR A1352 11.188 -6.155 -25.742 1.00 89.36 N -ATOM 10905 CA THR A1352 12.123 -6.709 -24.751 1.00 89.36 C -ATOM 10906 C THR A1352 12.035 -8.239 -24.683 1.00 89.36 C -ATOM 10907 CB THR A1352 11.930 -6.051 -23.377 1.00 89.36 C -ATOM 10908 O THR A1352 10.954 -8.842 -24.655 1.00 89.36 O -ATOM 10909 CG2 THR A1352 13.019 -6.433 -22.379 1.00 89.36 C -ATOM 10910 OG1 THR A1352 12.016 -4.661 -23.565 1.00 89.36 O -ATOM 10911 N GLY A1353 13.208 -8.877 -24.715 1.00 86.33 N -ATOM 10912 CA GLY A1353 13.373 -10.320 -24.917 1.00 86.33 C -ATOM 10913 C GLY A1353 13.796 -10.730 -26.337 1.00 86.33 C -ATOM 10914 O GLY A1353 14.224 -11.866 -26.527 1.00 86.33 O -ATOM 10915 N SER A1354 13.781 -9.819 -27.320 1.00 92.05 N -ATOM 10916 CA SER A1354 14.152 -10.114 -28.722 1.00 92.05 C -ATOM 10917 C SER A1354 15.654 -10.318 -28.997 1.00 92.05 C -ATOM 10918 CB SER A1354 13.590 -9.047 -29.664 1.00 92.05 C -ATOM 10919 O SER A1354 16.049 -10.518 -30.144 1.00 92.05 O -ATOM 10920 OG SER A1354 12.185 -9.029 -29.557 1.00 92.05 O -ATOM 10921 N GLY A1355 16.511 -10.281 -27.970 1.00 89.10 N -ATOM 10922 CA GLY A1355 17.954 -10.515 -28.112 1.00 89.10 C -ATOM 10923 C GLY A1355 18.720 -9.377 -28.799 1.00 89.10 C -ATOM 10924 O GLY A1355 19.666 -9.649 -29.539 1.00 89.10 O -ATOM 10925 N LYS A1356 18.310 -8.119 -28.568 1.00 93.35 N -ATOM 10926 CA LYS A1356 18.903 -6.909 -29.177 1.00 93.35 C -ATOM 10927 C LYS A1356 20.399 -6.744 -28.885 1.00 93.35 C -ATOM 10928 CB LYS A1356 18.181 -5.638 -28.693 1.00 93.35 C -ATOM 10929 O LYS A1356 21.135 -6.287 -29.752 1.00 93.35 O -ATOM 10930 CG LYS A1356 16.658 -5.638 -28.894 1.00 93.35 C -ATOM 10931 CD LYS A1356 16.072 -4.225 -28.763 1.00 93.35 C -ATOM 10932 CE LYS A1356 16.280 -3.545 -27.396 1.00 93.35 C -ATOM 10933 NZ LYS A1356 15.034 -3.456 -26.601 1.00 93.35 N -ATOM 10934 N THR A1357 20.857 -7.153 -27.703 1.00 92.51 N -ATOM 10935 CA THR A1357 22.266 -7.069 -27.276 1.00 92.51 C -ATOM 10936 C THR A1357 23.221 -7.781 -28.237 1.00 92.51 C -ATOM 10937 CB THR A1357 22.428 -7.659 -25.868 1.00 92.51 C -ATOM 10938 O THR A1357 24.267 -7.237 -28.575 1.00 92.51 O -ATOM 10939 CG2 THR A1357 21.794 -6.765 -24.803 1.00 92.51 C -ATOM 10940 OG1 THR A1357 21.779 -8.914 -25.788 1.00 92.51 O -ATOM 10941 N ILE A1358 22.823 -8.928 -28.799 1.00 93.92 N -ATOM 10942 CA ILE A1358 23.612 -9.649 -29.815 1.00 93.92 C -ATOM 10943 C ILE A1358 23.760 -8.823 -31.109 1.00 93.92 C -ATOM 10944 CB ILE A1358 23.007 -11.055 -30.042 1.00 93.92 C -ATOM 10945 O ILE A1358 24.778 -8.920 -31.792 1.00 93.92 O -ATOM 10946 CG1 ILE A1358 23.222 -11.920 -28.775 1.00 93.92 C -ATOM 10947 CG2 ILE A1358 23.611 -11.770 -31.267 1.00 93.92 C -ATOM 10948 CD1 ILE A1358 22.338 -13.172 -28.702 1.00 93.92 C -ATOM 10949 N CYS A1359 22.813 -7.932 -31.422 1.00 95.00 N -ATOM 10950 CA CYS A1359 22.955 -6.989 -32.532 1.00 95.00 C -ATOM 10951 C CYS A1359 24.039 -5.931 -32.241 1.00 95.00 C -ATOM 10952 CB CYS A1359 21.598 -6.349 -32.874 1.00 95.00 C -ATOM 10953 O CYS A1359 24.825 -5.614 -33.130 1.00 95.00 O -ATOM 10954 SG CYS A1359 20.319 -7.622 -33.119 1.00 95.00 S -ATOM 10955 N ALA A1360 24.163 -5.433 -31.004 1.00 95.48 N -ATOM 10956 CA ALA A1360 25.321 -4.612 -30.624 1.00 95.48 C -ATOM 10957 C ALA A1360 26.635 -5.408 -30.715 1.00 95.48 C -ATOM 10958 CB ALA A1360 25.127 -4.042 -29.216 1.00 95.48 C -ATOM 10959 O ALA A1360 27.637 -4.900 -31.221 1.00 95.48 O -ATOM 10960 N GLU A1361 26.623 -6.675 -30.297 1.00 95.71 N -ATOM 10961 CA GLU A1361 27.794 -7.553 -30.376 1.00 95.71 C -ATOM 10962 C GLU A1361 28.239 -7.786 -31.830 1.00 95.71 C -ATOM 10963 CB GLU A1361 27.537 -8.869 -29.624 1.00 95.71 C -ATOM 10964 O GLU A1361 29.437 -7.731 -32.099 1.00 95.71 O -ATOM 10965 CG GLU A1361 27.360 -8.629 -28.115 1.00 95.71 C -ATOM 10966 CD GLU A1361 26.794 -9.829 -27.347 1.00 95.71 C -ATOM 10967 OE1 GLU A1361 26.124 -9.623 -26.312 1.00 95.71 O -ATOM 10968 OE2 GLU A1361 27.066 -10.998 -27.689 1.00 95.71 O -ATOM 10969 N PHE A1362 27.326 -7.919 -32.803 1.00 95.95 N -ATOM 10970 CA PHE A1362 27.684 -7.941 -34.232 1.00 95.95 C -ATOM 10971 C PHE A1362 28.451 -6.680 -34.669 1.00 95.95 C -ATOM 10972 CB PHE A1362 26.431 -8.089 -35.114 1.00 95.95 C -ATOM 10973 O PHE A1362 29.446 -6.787 -35.390 1.00 95.95 O -ATOM 10974 CG PHE A1362 25.614 -9.364 -35.009 1.00 95.95 C -ATOM 10975 CD1 PHE A1362 26.207 -10.600 -34.684 1.00 95.95 C -ATOM 10976 CD2 PHE A1362 24.237 -9.313 -35.305 1.00 95.95 C -ATOM 10977 CE1 PHE A1362 25.424 -11.766 -34.641 1.00 95.95 C -ATOM 10978 CE2 PHE A1362 23.453 -10.479 -35.258 1.00 95.95 C -ATOM 10979 CZ PHE A1362 24.050 -11.706 -34.928 1.00 95.95 C -ATOM 10980 N ALA A1363 28.035 -5.491 -34.222 1.00 96.13 N -ATOM 10981 CA ALA A1363 28.726 -4.244 -34.551 1.00 96.13 C -ATOM 10982 C ALA A1363 30.124 -4.169 -33.906 1.00 96.13 C -ATOM 10983 CB ALA A1363 27.838 -3.065 -34.144 1.00 96.13 C -ATOM 10984 O ALA A1363 31.081 -3.739 -34.554 1.00 96.13 O -ATOM 10985 N ILE A1364 30.268 -4.650 -32.666 1.00 95.89 N -ATOM 10986 CA ILE A1364 31.560 -4.751 -31.969 1.00 95.89 C -ATOM 10987 C ILE A1364 32.486 -5.741 -32.684 1.00 95.89 C -ATOM 10988 CB ILE A1364 31.341 -5.131 -30.487 1.00 95.89 C -ATOM 10989 O ILE A1364 33.645 -5.420 -32.944 1.00 95.89 O -ATOM 10990 CG1 ILE A1364 30.657 -3.953 -29.762 1.00 95.89 C -ATOM 10991 CG2 ILE A1364 32.665 -5.483 -29.780 1.00 95.89 C -ATOM 10992 CD1 ILE A1364 30.138 -4.291 -28.364 1.00 95.89 C -ATOM 10993 N LEU A1365 31.985 -6.919 -33.063 1.00 95.28 N -ATOM 10994 CA LEU A1365 32.760 -7.916 -33.804 1.00 95.28 C -ATOM 10995 C LEU A1365 33.223 -7.375 -35.167 1.00 95.28 C -ATOM 10996 CB LEU A1365 31.936 -9.208 -33.940 1.00 95.28 C -ATOM 10997 O LEU A1365 34.375 -7.599 -35.541 1.00 95.28 O -ATOM 10998 CG LEU A1365 31.704 -9.986 -32.628 1.00 95.28 C -ATOM 10999 CD1 LEU A1365 30.820 -11.200 -32.919 1.00 95.28 C -ATOM 11000 CD2 LEU A1365 33.000 -10.477 -31.987 1.00 95.28 C -ATOM 11001 N ARG A1366 32.394 -6.583 -35.867 1.00 95.26 N -ATOM 11002 CA ARG A1366 32.820 -5.853 -37.074 1.00 95.26 C -ATOM 11003 C ARG A1366 33.941 -4.852 -36.773 1.00 95.26 C -ATOM 11004 CB ARG A1366 31.620 -5.159 -37.739 1.00 95.26 C -ATOM 11005 O ARG A1366 34.962 -4.869 -37.459 1.00 95.26 O -ATOM 11006 CG ARG A1366 32.055 -4.524 -39.068 1.00 95.26 C -ATOM 11007 CD ARG A1366 30.967 -3.639 -39.669 1.00 95.26 C -ATOM 11008 NE ARG A1366 31.437 -3.013 -40.912 1.00 95.26 N -ATOM 11009 NH1 ARG A1366 31.253 -4.830 -42.295 1.00 95.26 N -ATOM 11010 NH2 ARG A1366 31.767 -2.887 -43.169 1.00 95.26 N -ATOM 11011 CZ ARG A1366 31.485 -3.569 -42.103 1.00 95.26 C -ATOM 11012 N MET A1367 33.790 -4.019 -35.742 1.00 95.28 N -ATOM 11013 CA MET A1367 34.817 -3.047 -35.343 1.00 95.28 C -ATOM 11014 C MET A1367 36.164 -3.734 -35.052 1.00 95.28 C -ATOM 11015 CB MET A1367 34.325 -2.271 -34.110 1.00 95.28 C -ATOM 11016 O MET A1367 37.211 -3.241 -35.472 1.00 95.28 O -ATOM 11017 CG MET A1367 35.306 -1.173 -33.676 1.00 95.28 C -ATOM 11018 SD MET A1367 35.045 -0.549 -31.997 1.00 95.28 S -ATOM 11019 CE MET A1367 35.600 -1.972 -31.010 1.00 95.28 C -ATOM 11020 N LEU A1368 36.143 -4.895 -34.389 1.00 93.90 N -ATOM 11021 CA LEU A1368 37.340 -5.682 -34.071 1.00 93.90 C -ATOM 11022 C LEU A1368 38.004 -6.330 -35.303 1.00 93.90 C -ATOM 11023 CB LEU A1368 36.977 -6.743 -33.014 1.00 93.90 C -ATOM 11024 O LEU A1368 39.204 -6.599 -35.258 1.00 93.90 O -ATOM 11025 CG LEU A1368 36.610 -6.185 -31.623 1.00 93.90 C -ATOM 11026 CD1 LEU A1368 36.175 -7.337 -30.715 1.00 93.90 C -ATOM 11027 CD2 LEU A1368 37.780 -5.457 -30.956 1.00 93.90 C -ATOM 11028 N LEU A1369 37.267 -6.549 -36.401 1.00 92.75 N -ATOM 11029 CA LEU A1369 37.837 -6.942 -37.700 1.00 92.75 C -ATOM 11030 C LEU A1369 38.488 -5.759 -38.436 1.00 92.75 C -ATOM 11031 CB LEU A1369 36.747 -7.568 -38.594 1.00 92.75 C -ATOM 11032 O LEU A1369 39.450 -5.956 -39.175 1.00 92.75 O -ATOM 11033 CG LEU A1369 36.222 -8.937 -38.132 1.00 92.75 C -ATOM 11034 CD1 LEU A1369 34.996 -9.322 -38.963 1.00 92.75 C -ATOM 11035 CD2 LEU A1369 37.268 -10.043 -38.290 1.00 92.75 C -ATOM 11036 N GLN A1370 37.974 -4.541 -38.247 1.00 90.35 N -ATOM 11037 CA GLN A1370 38.478 -3.327 -38.902 1.00 90.35 C -ATOM 11038 C GLN A1370 39.691 -2.716 -38.193 1.00 90.35 C -ATOM 11039 CB GLN A1370 37.356 -2.285 -38.951 1.00 90.35 C -ATOM 11040 O GLN A1370 40.597 -2.204 -38.849 1.00 90.35 O -ATOM 11041 CG GLN A1370 36.226 -2.684 -39.906 1.00 90.35 C -ATOM 11042 CD GLN A1370 35.056 -1.718 -39.807 1.00 90.35 C -ATOM 11043 NE2 GLN A1370 34.432 -1.397 -40.913 1.00 90.35 N -ATOM 11044 OE1 GLN A1370 34.690 -1.253 -38.739 1.00 90.35 O -ATOM 11045 N SER A1371 39.713 -2.744 -36.858 1.00 88.61 N -ATOM 11046 CA SER A1371 40.788 -2.174 -36.046 1.00 88.61 C -ATOM 11047 C SER A1371 41.053 -3.022 -34.807 1.00 88.61 C -ATOM 11048 CB SER A1371 40.433 -0.745 -35.633 1.00 88.61 C -ATOM 11049 O SER A1371 40.188 -3.194 -33.947 1.00 88.61 O -ATOM 11050 OG SER A1371 41.502 -0.183 -34.890 1.00 88.61 O -ATOM 11051 N SER A1372 42.294 -3.493 -34.663 1.00 84.35 N -ATOM 11052 CA SER A1372 42.730 -4.258 -33.489 1.00 84.35 C -ATOM 11053 C SER A1372 42.629 -3.458 -32.188 1.00 84.35 C -ATOM 11054 CB SER A1372 44.171 -4.737 -33.689 1.00 84.35 C -ATOM 11055 O SER A1372 42.389 -4.052 -31.139 1.00 84.35 O -ATOM 11056 OG SER A1372 45.054 -3.646 -33.874 1.00 84.35 O -ATOM 11057 N GLU A1373 42.785 -2.134 -32.270 1.00 87.12 N -ATOM 11058 CA GLU A1373 42.627 -1.171 -31.172 1.00 87.12 C -ATOM 11059 C GLU A1373 41.374 -0.300 -31.362 1.00 87.12 C -ATOM 11060 CB GLU A1373 43.911 -0.336 -30.995 1.00 87.12 C -ATOM 11061 O GLU A1373 41.336 0.860 -30.948 1.00 87.12 O -ATOM 11062 CG GLU A1373 45.131 -1.169 -30.574 1.00 87.12 C -ATOM 11063 CD GLU A1373 44.889 -1.993 -29.297 1.00 87.12 C -ATOM 11064 OE1 GLU A1373 45.410 -3.130 -29.249 1.00 87.12 O -ATOM 11065 OE2 GLU A1373 44.170 -1.513 -28.388 1.00 87.12 O -ATOM 11066 N GLY A1374 40.346 -0.850 -32.018 1.00 88.32 N -ATOM 11067 CA GLY A1374 39.047 -0.201 -32.153 1.00 88.32 C -ATOM 11068 C GLY A1374 38.437 0.126 -30.788 1.00 88.32 C -ATOM 11069 O GLY A1374 38.570 -0.652 -29.837 1.00 88.32 O -ATOM 11070 N ARG A1375 37.783 1.288 -30.697 1.00 93.85 N -ATOM 11071 CA ARG A1375 37.130 1.778 -29.477 1.00 93.85 C -ATOM 11072 C ARG A1375 35.619 1.835 -29.643 1.00 93.85 C -ATOM 11073 CB ARG A1375 37.713 3.138 -29.077 1.00 93.85 C -ATOM 11074 O ARG A1375 35.108 2.643 -30.422 1.00 93.85 O -ATOM 11075 CG ARG A1375 39.121 2.962 -28.501 1.00 93.85 C -ATOM 11076 CD ARG A1375 39.699 4.307 -28.068 1.00 93.85 C -ATOM 11077 NE ARG A1375 40.942 4.098 -27.309 1.00 93.85 N -ATOM 11078 NH1 ARG A1375 41.380 6.298 -26.839 1.00 93.85 N -ATOM 11079 NH2 ARG A1375 42.703 4.712 -26.008 1.00 93.85 N -ATOM 11080 CZ ARG A1375 41.661 5.030 -26.721 1.00 93.85 C -ATOM 11081 N CYS A1376 34.931 1.006 -28.866 1.00 95.95 N -ATOM 11082 CA CYS A1376 33.486 1.016 -28.704 1.00 95.95 C -ATOM 11083 C CYS A1376 33.117 1.681 -27.375 1.00 95.95 C -ATOM 11084 CB CYS A1376 32.959 -0.423 -28.777 1.00 95.95 C -ATOM 11085 O CYS A1376 33.655 1.311 -26.331 1.00 95.95 O -ATOM 11086 SG CYS A1376 31.148 -0.422 -28.657 1.00 95.95 S -ATOM 11087 N VAL A1377 32.160 2.604 -27.403 1.00 96.85 N -ATOM 11088 CA VAL A1377 31.446 3.067 -26.205 1.00 96.85 C -ATOM 11089 C VAL A1377 30.027 2.510 -26.260 1.00 96.85 C -ATOM 11090 CB VAL A1377 31.474 4.599 -26.083 1.00 96.85 C -ATOM 11091 O VAL A1377 29.356 2.643 -27.280 1.00 96.85 O -ATOM 11092 CG1 VAL A1377 30.619 5.108 -24.916 1.00 96.85 C -ATOM 11093 CG2 VAL A1377 32.908 5.096 -25.866 1.00 96.85 C -ATOM 11094 N TYR A1378 29.599 1.869 -25.178 1.00 97.54 N -ATOM 11095 CA TYR A1378 28.268 1.312 -24.982 1.00 97.54 C -ATOM 11096 C TYR A1378 27.564 2.074 -23.865 1.00 97.54 C -ATOM 11097 CB TYR A1378 28.382 -0.175 -24.636 1.00 97.54 C -ATOM 11098 O TYR A1378 28.048 2.111 -22.730 1.00 97.54 O -ATOM 11099 CG TYR A1378 27.046 -0.871 -24.449 1.00 97.54 C -ATOM 11100 CD1 TYR A1378 26.415 -0.923 -23.187 1.00 97.54 C -ATOM 11101 CD2 TYR A1378 26.443 -1.491 -25.555 1.00 97.54 C -ATOM 11102 CE1 TYR A1378 25.203 -1.631 -23.027 1.00 97.54 C -ATOM 11103 CE2 TYR A1378 25.250 -2.216 -25.396 1.00 97.54 C -ATOM 11104 OH TYR A1378 23.513 -3.061 -24.038 1.00 97.54 O -ATOM 11105 CZ TYR A1378 24.634 -2.302 -24.134 1.00 97.54 C -ATOM 11106 N ILE A1379 26.425 2.669 -24.198 1.00 96.74 N -ATOM 11107 CA ILE A1379 25.553 3.363 -23.260 1.00 96.74 C -ATOM 11108 C ILE A1379 24.322 2.504 -22.997 1.00 96.74 C -ATOM 11109 CB ILE A1379 25.165 4.757 -23.794 1.00 96.74 C -ATOM 11110 O ILE A1379 23.650 2.083 -23.937 1.00 96.74 O -ATOM 11111 CG1 ILE A1379 26.382 5.619 -24.200 1.00 96.74 C -ATOM 11112 CG2 ILE A1379 24.294 5.500 -22.766 1.00 96.74 C -ATOM 11113 CD1 ILE A1379 27.427 5.858 -23.102 1.00 96.74 C -ATOM 11114 N THR A1380 23.989 2.315 -21.723 1.00 94.19 N -ATOM 11115 CA THR A1380 22.650 1.894 -21.293 1.00 94.19 C -ATOM 11116 C THR A1380 22.159 2.833 -20.183 1.00 94.19 C -ATOM 11117 CB THR A1380 22.598 0.418 -20.882 1.00 94.19 C -ATOM 11118 O THR A1380 22.963 3.201 -19.324 1.00 94.19 O -ATOM 11119 CG2 THR A1380 23.567 0.025 -19.770 1.00 94.19 C -ATOM 11120 OG1 THR A1380 21.299 0.107 -20.437 1.00 94.19 O -ATOM 11121 N PRO A1381 20.887 3.276 -20.175 1.00 91.33 N -ATOM 11122 CA PRO A1381 20.400 4.259 -19.199 1.00 91.33 C -ATOM 11123 C PRO A1381 20.361 3.783 -17.742 1.00 91.33 C -ATOM 11124 CB PRO A1381 19.013 4.679 -19.691 1.00 91.33 C -ATOM 11125 O PRO A1381 20.251 4.611 -16.846 1.00 91.33 O -ATOM 11126 CG PRO A1381 19.132 4.457 -21.195 1.00 91.33 C -ATOM 11127 CD PRO A1381 19.924 3.164 -21.262 1.00 91.33 C -ATOM 11128 N MET A1382 20.451 2.473 -17.491 1.00 88.57 N -ATOM 11129 CA MET A1382 20.321 1.888 -16.153 1.00 88.57 C -ATOM 11130 C MET A1382 21.650 1.286 -15.683 1.00 88.57 C -ATOM 11131 CB MET A1382 19.209 0.824 -16.163 1.00 88.57 C -ATOM 11132 O MET A1382 22.172 0.369 -16.316 1.00 88.57 O -ATOM 11133 CG MET A1382 17.825 1.397 -16.491 1.00 88.57 C -ATOM 11134 SD MET A1382 17.158 2.517 -15.233 1.00 88.57 S -ATOM 11135 CE MET A1382 15.636 3.033 -16.070 1.00 88.57 C -ATOM 11136 N GLU A1383 22.161 1.729 -14.530 1.00 88.94 N -ATOM 11137 CA GLU A1383 23.406 1.206 -13.931 1.00 88.94 C -ATOM 11138 C GLU A1383 23.364 -0.321 -13.737 1.00 88.94 C -ATOM 11139 CB GLU A1383 23.644 1.918 -12.585 1.00 88.94 C -ATOM 11140 O GLU A1383 24.334 -1.013 -14.031 1.00 88.94 O -ATOM 11141 CG GLU A1383 24.934 1.519 -11.841 1.00 88.94 C -ATOM 11142 CD GLU A1383 26.233 2.056 -12.463 1.00 88.94 C -ATOM 11143 OE1 GLU A1383 27.290 2.037 -11.790 1.00 88.94 O -ATOM 11144 OE2 GLU A1383 26.233 2.589 -13.596 1.00 88.94 O -ATOM 11145 N ALA A1384 22.217 -0.874 -13.331 1.00 87.16 N -ATOM 11146 CA ALA A1384 22.053 -2.317 -13.152 1.00 87.16 C -ATOM 11147 C ALA A1384 22.174 -3.112 -14.473 1.00 87.16 C -ATOM 11148 CB ALA A1384 20.709 -2.553 -12.458 1.00 87.16 C -ATOM 11149 O ALA A1384 22.751 -4.201 -14.483 1.00 87.16 O -ATOM 11150 N LEU A1385 21.717 -2.546 -15.601 1.00 89.66 N -ATOM 11151 CA LEU A1385 21.980 -3.114 -16.928 1.00 89.66 C -ATOM 11152 C LEU A1385 23.454 -2.944 -17.322 1.00 89.66 C -ATOM 11153 CB LEU A1385 21.081 -2.472 -18.002 1.00 89.66 C -ATOM 11154 O LEU A1385 24.017 -3.833 -17.957 1.00 89.66 O -ATOM 11155 CG LEU A1385 19.574 -2.776 -17.928 1.00 89.66 C -ATOM 11156 CD1 LEU A1385 18.895 -2.110 -19.130 1.00 89.66 C -ATOM 11157 CD2 LEU A1385 19.258 -4.271 -17.986 1.00 89.66 C -ATOM 11158 N ALA A1386 24.102 -1.839 -16.937 1.00 92.32 N -ATOM 11159 CA ALA A1386 25.524 -1.620 -17.201 1.00 92.32 C -ATOM 11160 C ALA A1386 26.403 -2.657 -16.474 1.00 92.32 C -ATOM 11161 CB ALA A1386 25.892 -0.174 -16.837 1.00 92.32 C -ATOM 11162 O ALA A1386 27.317 -3.211 -17.084 1.00 92.32 O -ATOM 11163 N GLU A1387 26.089 -2.989 -15.216 1.00 90.99 N -ATOM 11164 CA GLU A1387 26.725 -4.092 -14.481 1.00 90.99 C -ATOM 11165 C GLU A1387 26.453 -5.457 -15.136 1.00 90.99 C -ATOM 11166 CB GLU A1387 26.242 -4.139 -13.021 1.00 90.99 C -ATOM 11167 O GLU A1387 27.381 -6.248 -15.326 1.00 90.99 O -ATOM 11168 CG GLU A1387 26.709 -2.955 -12.160 1.00 90.99 C -ATOM 11169 CD GLU A1387 26.464 -3.210 -10.661 1.00 90.99 C -ATOM 11170 OE1 GLU A1387 27.345 -2.822 -9.859 1.00 90.99 O -ATOM 11171 OE2 GLU A1387 25.443 -3.853 -10.314 1.00 90.99 O -ATOM 11172 N GLN A1388 25.200 -5.737 -15.516 1.00 88.22 N -ATOM 11173 CA GLN A1388 24.811 -7.000 -16.151 1.00 88.22 C -ATOM 11174 C GLN A1388 25.536 -7.225 -17.488 1.00 88.22 C -ATOM 11175 CB GLN A1388 23.285 -7.012 -16.325 1.00 88.22 C -ATOM 11176 O GLN A1388 26.110 -8.295 -17.708 1.00 88.22 O -ATOM 11177 CG GLN A1388 22.768 -8.318 -16.945 1.00 88.22 C -ATOM 11178 CD GLN A1388 21.241 -8.376 -17.014 1.00 88.22 C -ATOM 11179 NE2 GLN A1388 20.651 -9.548 -17.049 1.00 88.22 N -ATOM 11180 OE1 GLN A1388 20.539 -7.382 -17.054 1.00 88.22 O -ATOM 11181 N VAL A1389 25.553 -6.212 -18.363 1.00 93.22 N -ATOM 11182 CA VAL A1389 26.269 -6.261 -19.647 1.00 93.22 C -ATOM 11183 C VAL A1389 27.776 -6.354 -19.414 1.00 93.22 C -ATOM 11184 CB VAL A1389 25.898 -5.060 -20.544 1.00 93.22 C -ATOM 11185 O VAL A1389 28.434 -7.148 -20.079 1.00 93.22 O -ATOM 11186 CG1 VAL A1389 26.723 -5.017 -21.838 1.00 93.22 C -ATOM 11187 CG2 VAL A1389 24.424 -5.136 -20.970 1.00 93.22 C -ATOM 11188 N TYR A1390 28.331 -5.628 -18.434 1.00 94.35 N -ATOM 11189 CA TYR A1390 29.751 -5.730 -18.085 1.00 94.35 C -ATOM 11190 C TYR A1390 30.163 -7.161 -17.718 1.00 94.35 C -ATOM 11191 CB TYR A1390 30.099 -4.729 -16.970 1.00 94.35 C -ATOM 11192 O TYR A1390 31.205 -7.613 -18.188 1.00 94.35 O -ATOM 11193 CG TYR A1390 31.507 -4.872 -16.420 1.00 94.35 C -ATOM 11194 CD1 TYR A1390 31.720 -5.519 -15.186 1.00 94.35 C -ATOM 11195 CD2 TYR A1390 32.606 -4.392 -17.159 1.00 94.35 C -ATOM 11196 CE1 TYR A1390 33.028 -5.689 -14.694 1.00 94.35 C -ATOM 11197 CE2 TYR A1390 33.917 -4.566 -16.676 1.00 94.35 C -ATOM 11198 OH TYR A1390 35.396 -5.378 -14.981 1.00 94.35 O -ATOM 11199 CZ TYR A1390 34.127 -5.215 -15.439 1.00 94.35 C -ATOM 11200 N MET A1391 29.352 -7.901 -16.954 1.00 91.43 N -ATOM 11201 CA MET A1391 29.676 -9.281 -16.567 1.00 91.43 C -ATOM 11202 C MET A1391 29.729 -10.255 -17.760 1.00 91.43 C -ATOM 11203 CB MET A1391 28.711 -9.767 -15.473 1.00 91.43 C -ATOM 11204 O MET A1391 30.718 -10.973 -17.903 1.00 91.43 O -ATOM 11205 CG MET A1391 29.024 -9.097 -14.128 1.00 91.43 C -ATOM 11206 SD MET A1391 28.028 -9.650 -12.711 1.00 91.43 S -ATOM 11207 CE MET A1391 26.427 -8.910 -13.134 1.00 91.43 C -ATOM 11208 N ASP A1392 28.724 -10.270 -18.644 1.00 91.35 N -ATOM 11209 CA ASP A1392 28.721 -11.161 -19.825 1.00 91.35 C -ATOM 11210 C ASP A1392 29.739 -10.713 -20.896 1.00 91.35 C -ATOM 11211 CB ASP A1392 27.283 -11.283 -20.366 1.00 91.35 C -ATOM 11212 O ASP A1392 30.395 -11.548 -21.527 1.00 91.35 O -ATOM 11213 CG ASP A1392 27.168 -11.961 -21.742 1.00 91.35 C -ATOM 11214 OD1 ASP A1392 27.184 -13.215 -21.871 1.00 91.35 O -ATOM 11215 OD2 ASP A1392 27.007 -11.205 -22.724 1.00 91.35 O -ATOM 11216 N TRP A1393 29.953 -9.405 -21.072 1.00 95.89 N -ATOM 11217 CA TRP A1393 30.919 -8.893 -22.049 1.00 95.89 C -ATOM 11218 C TRP A1393 32.373 -9.026 -21.595 1.00 95.89 C -ATOM 11219 CB TRP A1393 30.561 -7.464 -22.468 1.00 95.89 C -ATOM 11220 O TRP A1393 33.241 -9.213 -22.449 1.00 95.89 O -ATOM 11221 CG TRP A1393 29.396 -7.346 -23.411 1.00 95.89 C -ATOM 11222 CD1 TRP A1393 28.488 -8.309 -23.704 1.00 95.89 C -ATOM 11223 CD2 TRP A1393 29.013 -6.197 -24.224 1.00 95.89 C -ATOM 11224 CE2 TRP A1393 27.885 -6.557 -25.022 1.00 95.89 C -ATOM 11225 CE3 TRP A1393 29.506 -4.882 -24.361 1.00 95.89 C -ATOM 11226 NE1 TRP A1393 27.613 -7.858 -24.670 1.00 95.89 N -ATOM 11227 CH2 TRP A1393 27.819 -4.377 -26.051 1.00 95.89 C -ATOM 11228 CZ2 TRP A1393 27.293 -5.671 -25.928 1.00 95.89 C -ATOM 11229 CZ3 TRP A1393 28.915 -3.979 -25.263 1.00 95.89 C -ATOM 11230 N TYR A1394 32.662 -9.006 -20.291 1.00 94.88 N -ATOM 11231 CA TYR A1394 33.987 -9.359 -19.771 1.00 94.88 C -ATOM 11232 C TYR A1394 34.363 -10.791 -20.183 1.00 94.88 C -ATOM 11233 CB TYR A1394 34.000 -9.170 -18.247 1.00 94.88 C -ATOM 11234 O TYR A1394 35.418 -10.995 -20.784 1.00 94.88 O -ATOM 11235 CG TYR A1394 35.359 -9.260 -17.579 1.00 94.88 C -ATOM 11236 CD1 TYR A1394 36.007 -10.501 -17.422 1.00 94.88 C -ATOM 11237 CD2 TYR A1394 35.948 -8.094 -17.052 1.00 94.88 C -ATOM 11238 CE1 TYR A1394 37.237 -10.577 -16.745 1.00 94.88 C -ATOM 11239 CE2 TYR A1394 37.156 -8.171 -16.335 1.00 94.88 C -ATOM 11240 OH TYR A1394 38.973 -9.484 -15.491 1.00 94.88 O -ATOM 11241 CZ TYR A1394 37.800 -9.419 -16.177 1.00 94.88 C -ATOM 11242 N GLU A1395 33.465 -11.760 -19.974 1.00 93.37 N -ATOM 11243 CA GLU A1395 33.690 -13.157 -20.369 1.00 93.37 C -ATOM 11244 C GLU A1395 33.848 -13.296 -21.900 1.00 93.37 C -ATOM 11245 CB GLU A1395 32.525 -14.031 -19.859 1.00 93.37 C -ATOM 11246 O GLU A1395 34.810 -13.893 -22.391 1.00 93.37 O -ATOM 11247 CG GLU A1395 32.897 -15.523 -19.804 1.00 93.37 C -ATOM 11248 CD GLU A1395 31.746 -16.451 -20.221 1.00 93.37 C -ATOM 11249 OE1 GLU A1395 31.973 -17.249 -21.165 1.00 93.37 O -ATOM 11250 OE2 GLU A1395 30.641 -16.393 -19.643 1.00 93.37 O -ATOM 11251 N LYS A1396 32.932 -12.699 -22.680 1.00 93.21 N -ATOM 11252 CA LYS A1396 32.941 -12.777 -24.154 1.00 93.21 C -ATOM 11253 C LYS A1396 34.155 -12.108 -24.796 1.00 93.21 C -ATOM 11254 CB LYS A1396 31.673 -12.132 -24.732 1.00 93.21 C -ATOM 11255 O LYS A1396 34.769 -12.684 -25.692 1.00 93.21 O -ATOM 11256 CG LYS A1396 30.412 -12.994 -24.601 1.00 93.21 C -ATOM 11257 CD LYS A1396 29.213 -12.171 -25.084 1.00 93.21 C -ATOM 11258 CE LYS A1396 27.923 -12.986 -25.048 1.00 93.21 C -ATOM 11259 NZ LYS A1396 26.755 -12.096 -25.199 1.00 93.21 N -ATOM 11260 N PHE A1397 34.481 -10.879 -24.401 1.00 94.65 N -ATOM 11261 CA PHE A1397 35.457 -10.054 -25.117 1.00 94.65 C -ATOM 11262 C PHE A1397 36.819 -9.995 -24.427 1.00 94.65 C -ATOM 11263 CB PHE A1397 34.886 -8.655 -25.377 1.00 94.65 C -ATOM 11264 O PHE A1397 37.833 -9.975 -25.128 1.00 94.65 O -ATOM 11265 CG PHE A1397 33.665 -8.639 -26.279 1.00 94.65 C -ATOM 11266 CD1 PHE A1397 33.812 -8.780 -27.672 1.00 94.65 C -ATOM 11267 CD2 PHE A1397 32.379 -8.475 -25.732 1.00 94.65 C -ATOM 11268 CE1 PHE A1397 32.680 -8.769 -28.507 1.00 94.65 C -ATOM 11269 CE2 PHE A1397 31.248 -8.456 -26.565 1.00 94.65 C -ATOM 11270 CZ PHE A1397 31.398 -8.607 -27.954 1.00 94.65 C -ATOM 11271 N GLN A1398 36.884 -10.015 -23.093 1.00 93.99 N -ATOM 11272 CA GLN A1398 38.170 -9.996 -22.396 1.00 93.99 C -ATOM 11273 C GLN A1398 38.752 -11.396 -22.237 1.00 93.99 C -ATOM 11274 CB GLN A1398 38.101 -9.201 -21.085 1.00 93.99 C -ATOM 11275 O GLN A1398 39.859 -11.629 -22.718 1.00 93.99 O -ATOM 11276 CG GLN A1398 39.524 -8.819 -20.660 1.00 93.99 C -ATOM 11277 CD GLN A1398 39.522 -7.793 -19.542 1.00 93.99 C -ATOM 11278 NE2 GLN A1398 39.665 -8.211 -18.310 1.00 93.99 N -ATOM 11279 OE1 GLN A1398 39.417 -6.593 -19.759 1.00 93.99 O -ATOM 11280 N ASP A1399 38.014 -12.339 -21.655 1.00 93.08 N -ATOM 11281 CA ASP A1399 38.573 -13.665 -21.364 1.00 93.08 C -ATOM 11282 C ASP A1399 38.732 -14.526 -22.630 1.00 93.08 C -ATOM 11283 CB ASP A1399 37.736 -14.369 -20.287 1.00 93.08 C -ATOM 11284 O ASP A1399 39.761 -15.182 -22.803 1.00 93.08 O -ATOM 11285 CG ASP A1399 37.740 -13.627 -18.944 1.00 93.08 C -ATOM 11286 OD1 ASP A1399 38.778 -13.007 -18.607 1.00 93.08 O -ATOM 11287 OD2 ASP A1399 36.702 -13.697 -18.253 1.00 93.08 O -ATOM 11288 N ARG A1400 37.759 -14.491 -23.558 1.00 92.69 N -ATOM 11289 CA ARG A1400 37.810 -15.283 -24.807 1.00 92.69 C -ATOM 11290 C ARG A1400 38.510 -14.584 -25.988 1.00 92.69 C -ATOM 11291 CB ARG A1400 36.398 -15.761 -25.193 1.00 92.69 C -ATOM 11292 O ARG A1400 39.110 -15.275 -26.809 1.00 92.69 O -ATOM 11293 CG ARG A1400 35.707 -16.676 -24.160 1.00 92.69 C -ATOM 11294 CD ARG A1400 34.277 -16.988 -24.633 1.00 92.69 C -ATOM 11295 NE ARG A1400 33.473 -17.731 -23.641 1.00 92.69 N -ATOM 11296 NH1 ARG A1400 32.738 -19.516 -24.936 1.00 92.69 N -ATOM 11297 NH2 ARG A1400 32.085 -19.319 -22.835 1.00 92.69 N -ATOM 11298 CZ ARG A1400 32.786 -18.847 -23.818 1.00 92.69 C -ATOM 11299 N LEU A1401 38.466 -13.247 -26.093 1.00 92.43 N -ATOM 11300 CA LEU A1401 39.049 -12.483 -27.222 1.00 92.43 C -ATOM 11301 C LEU A1401 40.213 -11.537 -26.850 1.00 92.43 C -ATOM 11302 CB LEU A1401 37.945 -11.735 -28.005 1.00 92.43 C -ATOM 11303 O LEU A1401 40.781 -10.899 -27.741 1.00 92.43 O -ATOM 11304 CG LEU A1401 36.889 -12.605 -28.711 1.00 92.43 C -ATOM 11305 CD1 LEU A1401 35.905 -11.687 -29.443 1.00 92.43 C -ATOM 11306 CD2 LEU A1401 37.509 -13.537 -29.752 1.00 92.43 C -ATOM 11307 N ASN A1402 40.606 -11.455 -25.572 1.00 91.74 N -ATOM 11308 CA ASN A1402 41.701 -10.607 -25.077 1.00 91.74 C -ATOM 11309 C ASN A1402 41.555 -9.112 -25.455 1.00 91.74 C -ATOM 11310 CB ASN A1402 43.046 -11.259 -25.445 1.00 91.74 C -ATOM 11311 O ASN A1402 42.524 -8.437 -25.820 1.00 91.74 O -ATOM 11312 CG ASN A1402 44.228 -10.739 -24.644 1.00 91.74 C -ATOM 11313 ND2 ASN A1402 45.425 -11.077 -25.062 1.00 91.74 N -ATOM 11314 OD1 ASN A1402 44.128 -10.063 -23.634 1.00 91.74 O -ATOM 11315 N LYS A1403 40.322 -8.587 -25.392 1.00 93.04 N -ATOM 11316 CA LYS A1403 39.975 -7.167 -25.581 1.00 93.04 C -ATOM 11317 C LYS A1403 39.505 -6.556 -24.272 1.00 93.04 C -ATOM 11318 CB LYS A1403 38.906 -7.011 -26.679 1.00 93.04 C -ATOM 11319 O LYS A1403 38.674 -7.124 -23.578 1.00 93.04 O -ATOM 11320 CG LYS A1403 39.363 -7.511 -28.056 1.00 93.04 C -ATOM 11321 CD LYS A1403 40.588 -6.737 -28.562 1.00 93.04 C -ATOM 11322 CE LYS A1403 41.136 -7.339 -29.850 1.00 93.04 C -ATOM 11323 NZ LYS A1403 42.389 -6.642 -30.217 1.00 93.04 N -ATOM 11324 N LYS A1404 40.043 -5.389 -23.919 1.00 94.62 N -ATOM 11325 CA LYS A1404 39.823 -4.800 -22.593 1.00 94.62 C -ATOM 11326 C LYS A1404 38.413 -4.238 -22.468 1.00 94.62 C -ATOM 11327 CB LYS A1404 40.895 -3.750 -22.295 1.00 94.62 C -ATOM 11328 O LYS A1404 38.062 -3.313 -23.205 1.00 94.62 O -ATOM 11329 CG LYS A1404 42.239 -4.442 -22.032 1.00 94.62 C -ATOM 11330 CD LYS A1404 43.378 -3.430 -22.086 1.00 94.62 C -ATOM 11331 CE LYS A1404 44.709 -4.165 -21.940 1.00 94.62 C -ATOM 11332 NZ LYS A1404 45.809 -3.345 -22.493 1.00 94.62 N -ATOM 11333 N VAL A1405 37.658 -4.758 -21.506 1.00 95.86 N -ATOM 11334 CA VAL A1405 36.306 -4.301 -21.160 1.00 95.86 C -ATOM 11335 C VAL A1405 36.380 -3.514 -19.856 1.00 95.86 C -ATOM 11336 CB VAL A1405 35.316 -5.479 -21.061 1.00 95.86 C -ATOM 11337 O VAL A1405 36.953 -3.981 -18.871 1.00 95.86 O -ATOM 11338 CG1 VAL A1405 33.885 -4.982 -20.817 1.00 95.86 C -ATOM 11339 CG2 VAL A1405 35.297 -6.295 -22.358 1.00 95.86 C -ATOM 11340 N VAL A1406 35.826 -2.302 -19.841 1.00 94.74 N -ATOM 11341 CA VAL A1406 35.809 -1.430 -18.656 1.00 94.74 C -ATOM 11342 C VAL A1406 34.413 -0.863 -18.417 1.00 94.74 C -ATOM 11343 CB VAL A1406 36.867 -0.306 -18.733 1.00 94.74 C -ATOM 11344 O VAL A1406 33.737 -0.468 -19.362 1.00 94.74 O -ATOM 11345 CG1 VAL A1406 38.294 -0.870 -18.802 1.00 94.74 C -ATOM 11346 CG2 VAL A1406 36.688 0.643 -19.924 1.00 94.74 C -ATOM 11347 N LEU A1407 34.009 -0.799 -17.150 1.00 94.50 N -ATOM 11348 CA LEU A1407 32.818 -0.096 -16.670 1.00 94.50 C -ATOM 11349 C LEU A1407 33.267 1.219 -16.019 1.00 94.50 C -ATOM 11350 CB LEU A1407 32.079 -1.026 -15.688 1.00 94.50 C -ATOM 11351 O LEU A1407 34.217 1.208 -15.234 1.00 94.50 O -ATOM 11352 CG LEU A1407 30.830 -0.436 -15.006 1.00 94.50 C -ATOM 11353 CD1 LEU A1407 29.724 -0.109 -16.009 1.00 94.50 C -ATOM 11354 CD2 LEU A1407 30.276 -1.450 -14.007 1.00 94.50 C -ATOM 11355 N LEU A1408 32.623 2.339 -16.354 1.00 91.85 N -ATOM 11356 CA LEU A1408 32.940 3.644 -15.761 1.00 91.85 C -ATOM 11357 C LEU A1408 32.342 3.790 -14.352 1.00 91.85 C -ATOM 11358 CB LEU A1408 32.508 4.781 -16.703 1.00 91.85 C -ATOM 11359 O LEU A1408 31.227 3.337 -14.092 1.00 91.85 O -ATOM 11360 CG LEU A1408 33.171 4.761 -18.096 1.00 91.85 C -ATOM 11361 CD1 LEU A1408 32.869 6.073 -18.814 1.00 91.85 C -ATOM 11362 CD2 LEU A1408 34.698 4.602 -18.055 1.00 91.85 C -ATOM 11363 N THR A1409 33.071 4.437 -13.440 1.00 83.82 N -ATOM 11364 CA THR A1409 32.742 4.517 -12.005 1.00 83.82 C -ATOM 11365 C THR A1409 32.107 5.842 -11.579 1.00 83.82 C -ATOM 11366 CB THR A1409 33.962 4.215 -11.111 1.00 83.82 C -ATOM 11367 O THR A1409 31.607 5.924 -10.463 1.00 83.82 O -ATOM 11368 CG2 THR A1409 34.701 2.937 -11.513 1.00 83.82 C -ATOM 11369 OG1 THR A1409 34.914 5.258 -11.111 1.00 83.82 O -ATOM 11370 N GLY A1410 32.129 6.878 -12.424 1.00 81.82 N -ATOM 11371 CA GLY A1410 31.653 8.230 -12.099 1.00 81.82 C -ATOM 11372 C GLY A1410 32.698 9.134 -11.428 1.00 81.82 C -ATOM 11373 O GLY A1410 32.377 10.257 -11.047 1.00 81.82 O -ATOM 11374 N GLU A1411 33.949 8.681 -11.303 1.00 80.96 N -ATOM 11375 CA GLU A1411 35.065 9.481 -10.780 1.00 80.96 C -ATOM 11376 C GLU A1411 35.947 9.921 -11.948 1.00 80.96 C -ATOM 11377 CB GLU A1411 35.881 8.694 -9.739 1.00 80.96 C -ATOM 11378 O GLU A1411 36.705 9.128 -12.511 1.00 80.96 O -ATOM 11379 CG GLU A1411 35.259 8.717 -8.334 1.00 80.96 C -ATOM 11380 CD GLU A1411 35.389 10.059 -7.588 1.00 80.96 C -ATOM 11381 OE1 GLU A1411 34.705 10.206 -6.554 1.00 80.96 O -ATOM 11382 OE2 GLU A1411 36.228 10.922 -7.953 1.00 80.96 O -ATOM 11383 N THR A1412 35.871 11.203 -12.312 1.00 82.24 N -ATOM 11384 CA THR A1412 36.449 11.762 -13.546 1.00 82.24 C -ATOM 11385 C THR A1412 37.928 11.408 -13.753 1.00 82.24 C -ATOM 11386 CB THR A1412 36.290 13.294 -13.531 1.00 82.24 C -ATOM 11387 O THR A1412 38.354 11.139 -14.875 1.00 82.24 O -ATOM 11388 CG2 THR A1412 36.528 13.943 -14.894 1.00 82.24 C -ATOM 11389 OG1 THR A1412 34.980 13.634 -13.149 1.00 82.24 O -ATOM 11390 N SER A1413 38.735 11.387 -12.688 1.00 79.17 N -ATOM 11391 CA SER A1413 40.163 11.033 -12.741 1.00 79.17 C -ATOM 11392 C SER A1413 40.405 9.542 -13.015 1.00 79.17 C -ATOM 11393 CB SER A1413 40.833 11.432 -11.421 1.00 79.17 C -ATOM 11394 O SER A1413 41.346 9.202 -13.735 1.00 79.17 O -ATOM 11395 OG SER A1413 40.131 10.837 -10.350 1.00 79.17 O -ATOM 11396 N THR A1414 39.553 8.666 -12.482 1.00 83.52 N -ATOM 11397 CA THR A1414 39.573 7.211 -12.687 1.00 83.52 C -ATOM 11398 C THR A1414 39.063 6.855 -14.078 1.00 83.52 C -ATOM 11399 CB THR A1414 38.734 6.511 -11.604 1.00 83.52 C -ATOM 11400 O THR A1414 39.738 6.141 -14.822 1.00 83.52 O -ATOM 11401 CG2 THR A1414 38.696 4.987 -11.748 1.00 83.52 C -ATOM 11402 OG1 THR A1414 39.310 6.805 -10.354 1.00 83.52 O -ATOM 11403 N ASP A1415 37.937 7.430 -14.490 1.00 86.92 N -ATOM 11404 CA ASP A1415 37.301 7.109 -15.767 1.00 86.92 C -ATOM 11405 C ASP A1415 38.141 7.542 -16.970 1.00 86.92 C -ATOM 11406 CB ASP A1415 35.899 7.720 -15.801 1.00 86.92 C -ATOM 11407 O ASP A1415 38.235 6.816 -17.960 1.00 86.92 O -ATOM 11408 CG ASP A1415 34.950 7.011 -14.834 1.00 86.92 C -ATOM 11409 OD1 ASP A1415 35.161 5.803 -14.600 1.00 86.92 O -ATOM 11410 OD2 ASP A1415 33.996 7.651 -14.350 1.00 86.92 O -ATOM 11411 N LEU A1416 38.885 8.648 -16.865 1.00 85.93 N -ATOM 11412 CA LEU A1416 39.878 9.030 -17.875 1.00 85.93 C -ATOM 11413 C LEU A1416 41.026 8.009 -18.010 1.00 85.93 C -ATOM 11414 CB LEU A1416 40.420 10.426 -17.530 1.00 85.93 C -ATOM 11415 O LEU A1416 41.547 7.826 -19.116 1.00 85.93 O -ATOM 11416 CG LEU A1416 39.407 11.556 -17.788 1.00 85.93 C -ATOM 11417 CD1 LEU A1416 39.905 12.837 -17.121 1.00 85.93 C -ATOM 11418 CD2 LEU A1416 39.235 11.846 -19.283 1.00 85.93 C -ATOM 11419 N LYS A1417 41.409 7.320 -16.921 1.00 85.91 N -ATOM 11420 CA LYS A1417 42.396 6.220 -16.948 1.00 85.91 C -ATOM 11421 C LYS A1417 41.798 4.941 -17.547 1.00 85.91 C -ATOM 11422 CB LYS A1417 42.948 5.917 -15.537 1.00 85.91 C -ATOM 11423 O LYS A1417 42.535 4.198 -18.195 1.00 85.91 O -ATOM 11424 CG LYS A1417 43.717 7.062 -14.854 1.00 85.91 C -ATOM 11425 CD LYS A1417 43.971 6.731 -13.368 1.00 85.91 C -ATOM 11426 CE LYS A1417 44.580 7.915 -12.604 1.00 85.91 C -ATOM 11427 NZ LYS A1417 44.866 7.576 -11.185 1.00 85.91 N -ATOM 11428 N LEU A1418 40.504 4.679 -17.345 1.00 88.56 N -ATOM 11429 CA LEU A1418 39.785 3.527 -17.912 1.00 88.56 C -ATOM 11430 C LEU A1418 39.542 3.701 -19.418 1.00 88.56 C -ATOM 11431 CB LEU A1418 38.464 3.309 -17.146 1.00 88.56 C -ATOM 11432 O LEU A1418 39.940 2.843 -20.205 1.00 88.56 O -ATOM 11433 CG LEU A1418 38.627 2.881 -15.674 1.00 88.56 C -ATOM 11434 CD1 LEU A1418 37.266 2.826 -14.994 1.00 88.56 C -ATOM 11435 CD2 LEU A1418 39.279 1.500 -15.543 1.00 88.56 C -ATOM 11436 N LEU A1419 39.016 4.856 -19.830 1.00 87.86 N -ATOM 11437 CA LEU A1419 38.791 5.255 -21.225 1.00 87.86 C -ATOM 11438 C LEU A1419 40.072 5.188 -22.079 1.00 87.86 C -ATOM 11439 CB LEU A1419 38.230 6.691 -21.186 1.00 87.86 C -ATOM 11440 O LEU A1419 40.033 4.866 -23.263 1.00 87.86 O -ATOM 11441 CG LEU A1419 37.842 7.271 -22.555 1.00 87.86 C -ATOM 11442 CD1 LEU A1419 36.624 6.574 -23.148 1.00 87.86 C -ATOM 11443 CD2 LEU A1419 37.561 8.770 -22.432 1.00 87.86 C -ATOM 11444 N GLY A1420 41.234 5.473 -21.482 1.00 82.40 N -ATOM 11445 CA GLY A1420 42.528 5.334 -22.153 1.00 82.40 C -ATOM 11446 C GLY A1420 42.980 3.885 -22.390 1.00 82.40 C -ATOM 11447 O GLY A1420 43.856 3.671 -23.229 1.00 82.40 O -ATOM 11448 N LYS A1421 42.409 2.909 -21.669 1.00 87.82 N -ATOM 11449 CA LYS A1421 42.825 1.493 -21.645 1.00 87.82 C -ATOM 11450 C LYS A1421 41.826 0.526 -22.288 1.00 87.82 C -ATOM 11451 CB LYS A1421 43.042 1.055 -20.186 1.00 87.82 C -ATOM 11452 O LYS A1421 42.256 -0.543 -22.713 1.00 87.82 O -ATOM 11453 CG LYS A1421 44.260 1.693 -19.504 1.00 87.82 C -ATOM 11454 CD LYS A1421 44.276 1.285 -18.022 1.00 87.82 C -ATOM 11455 CE LYS A1421 45.439 1.944 -17.275 1.00 87.82 C -ATOM 11456 NZ LYS A1421 45.451 1.547 -15.843 1.00 87.82 N -ATOM 11457 N GLY A1422 40.533 0.851 -22.295 1.00 90.36 N -ATOM 11458 CA GLY A1422 39.473 -0.015 -22.818 1.00 90.36 C -ATOM 11459 C GLY A1422 39.422 -0.068 -24.348 1.00 90.36 C -ATOM 11460 O GLY A1422 39.661 0.934 -25.023 1.00 90.36 O -ATOM 11461 N ASN A1423 39.066 -1.237 -24.882 1.00 94.51 N -ATOM 11462 CA ASN A1423 38.573 -1.401 -26.253 1.00 94.51 C -ATOM 11463 C ASN A1423 37.036 -1.309 -26.284 1.00 94.51 C -ATOM 11464 CB ASN A1423 39.056 -2.752 -26.814 1.00 94.51 C -ATOM 11465 O ASN A1423 36.467 -0.797 -27.244 1.00 94.51 O -ATOM 11466 CG ASN A1423 40.568 -2.903 -26.832 1.00 94.51 C -ATOM 11467 ND2 ASN A1423 41.243 -2.176 -27.697 1.00 94.51 N -ATOM 11468 OD1 ASN A1423 41.127 -3.688 -26.075 1.00 94.51 O -ATOM 11469 N ILE A1424 36.374 -1.767 -25.215 1.00 96.41 N -ATOM 11470 CA ILE A1424 34.930 -1.640 -24.992 1.00 96.41 C -ATOM 11471 C ILE A1424 34.726 -0.920 -23.655 1.00 96.41 C -ATOM 11472 CB ILE A1424 34.235 -3.021 -25.028 1.00 96.41 C -ATOM 11473 O ILE A1424 35.219 -1.371 -22.619 1.00 96.41 O -ATOM 11474 CG1 ILE A1424 34.539 -3.783 -26.343 1.00 96.41 C -ATOM 11475 CG2 ILE A1424 32.716 -2.847 -24.846 1.00 96.41 C -ATOM 11476 CD1 ILE A1424 34.037 -5.230 -26.357 1.00 96.41 C -ATOM 11477 N ILE A1425 34.037 0.218 -23.692 1.00 96.37 N -ATOM 11478 CA ILE A1425 33.754 1.074 -22.538 1.00 96.37 C -ATOM 11479 C ILE A1425 32.245 1.073 -22.298 1.00 96.37 C -ATOM 11480 CB ILE A1425 34.294 2.506 -22.772 1.00 96.37 C -ATOM 11481 O ILE A1425 31.495 1.513 -23.162 1.00 96.37 O -ATOM 11482 CG1 ILE A1425 35.821 2.555 -23.033 1.00 96.37 C -ATOM 11483 CG2 ILE A1425 33.970 3.394 -21.555 1.00 96.37 C -ATOM 11484 CD1 ILE A1425 36.228 2.450 -24.510 1.00 96.37 C -ATOM 11485 N ILE A1426 31.811 0.594 -21.136 1.00 96.69 N -ATOM 11486 CA ILE A1426 30.407 0.530 -20.712 1.00 96.69 C -ATOM 11487 C ILE A1426 30.137 1.681 -19.733 1.00 96.69 C -ATOM 11488 CB ILE A1426 30.100 -0.869 -20.128 1.00 96.69 C -ATOM 11489 O ILE A1426 30.935 1.928 -18.823 1.00 96.69 O -ATOM 11490 CG1 ILE A1426 30.285 -1.959 -21.215 1.00 96.69 C -ATOM 11491 CG2 ILE A1426 28.675 -0.931 -19.552 1.00 96.69 C -ATOM 11492 CD1 ILE A1426 30.281 -3.385 -20.662 1.00 96.69 C -ATOM 11493 N SER A1427 29.035 2.407 -19.930 1.00 95.43 N -ATOM 11494 CA SER A1427 28.689 3.608 -19.159 1.00 95.43 C -ATOM 11495 C SER A1427 27.176 3.842 -19.088 1.00 95.43 C -ATOM 11496 CB SER A1427 29.351 4.818 -19.829 1.00 95.43 C -ATOM 11497 O SER A1427 26.439 3.445 -19.990 1.00 95.43 O -ATOM 11498 OG SER A1427 29.225 5.992 -19.053 1.00 95.43 O -ATOM 11499 N THR A1428 26.731 4.576 -18.065 1.00 94.16 N -ATOM 11500 CA THR A1428 25.434 5.276 -18.074 1.00 94.16 C -ATOM 11501 C THR A1428 25.561 6.642 -18.770 1.00 94.16 C -ATOM 11502 CB THR A1428 24.850 5.444 -16.660 1.00 94.16 C -ATOM 11503 O THR A1428 26.691 7.079 -19.051 1.00 94.16 O -ATOM 11504 CG2 THR A1428 24.785 4.124 -15.902 1.00 94.16 C -ATOM 11505 OG1 THR A1428 25.590 6.396 -15.928 1.00 94.16 O -ATOM 11506 N PRO A1429 24.448 7.338 -19.075 1.00 94.62 N -ATOM 11507 CA PRO A1429 24.478 8.616 -19.779 1.00 94.62 C -ATOM 11508 C PRO A1429 25.205 9.730 -19.019 1.00 94.62 C -ATOM 11509 CB PRO A1429 23.012 8.981 -20.048 1.00 94.62 C -ATOM 11510 O PRO A1429 25.987 10.462 -19.618 1.00 94.62 O -ATOM 11511 CG PRO A1429 22.312 7.626 -20.057 1.00 94.62 C -ATOM 11512 CD PRO A1429 23.072 6.878 -18.969 1.00 94.62 C -ATOM 11513 N GLU A1430 25.019 9.832 -17.704 1.00 91.88 N -ATOM 11514 CA GLU A1430 25.558 10.906 -16.854 1.00 91.88 C -ATOM 11515 C GLU A1430 27.085 10.800 -16.737 1.00 91.88 C -ATOM 11516 CB GLU A1430 24.927 10.865 -15.443 1.00 91.88 C -ATOM 11517 O GLU A1430 27.816 11.775 -16.941 1.00 91.88 O -ATOM 11518 CG GLU A1430 23.394 10.693 -15.377 1.00 91.88 C -ATOM 11519 CD GLU A1430 22.894 9.247 -15.583 1.00 91.88 C -ATOM 11520 OE1 GLU A1430 21.659 9.060 -15.586 1.00 91.88 O -ATOM 11521 OE2 GLU A1430 23.745 8.340 -15.785 1.00 91.88 O -ATOM 11522 N LYS A1431 27.575 9.573 -16.505 1.00 92.28 N -ATOM 11523 CA LYS A1431 29.005 9.219 -16.513 1.00 92.28 C -ATOM 11524 C LYS A1431 29.662 9.511 -17.866 1.00 92.28 C -ATOM 11525 CB LYS A1431 29.157 7.726 -16.191 1.00 92.28 C -ATOM 11526 O LYS A1431 30.845 9.849 -17.920 1.00 92.28 O -ATOM 11527 CG LYS A1431 28.767 7.331 -14.759 1.00 92.28 C -ATOM 11528 CD LYS A1431 28.884 5.806 -14.637 1.00 92.28 C -ATOM 11529 CE LYS A1431 28.528 5.292 -13.242 1.00 92.28 C -ATOM 11530 NZ LYS A1431 28.590 3.816 -13.224 1.00 92.28 N -ATOM 11531 N TRP A1432 28.905 9.421 -18.961 1.00 95.10 N -ATOM 11532 CA TRP A1432 29.397 9.771 -20.290 1.00 95.10 C -ATOM 11533 C TRP A1432 29.311 11.275 -20.589 1.00 95.10 C -ATOM 11534 CB TRP A1432 28.686 8.928 -21.352 1.00 95.10 C -ATOM 11535 O TRP A1432 30.210 11.824 -21.228 1.00 95.10 O -ATOM 11536 CG TRP A1432 29.344 9.047 -22.688 1.00 95.10 C -ATOM 11537 CD1 TRP A1432 28.806 9.604 -23.791 1.00 95.10 C -ATOM 11538 CD2 TRP A1432 30.712 8.701 -23.042 1.00 95.10 C -ATOM 11539 CE2 TRP A1432 30.956 9.144 -24.375 1.00 95.10 C -ATOM 11540 CE3 TRP A1432 31.780 8.093 -22.351 1.00 95.10 C -ATOM 11541 NE1 TRP A1432 29.746 9.646 -24.803 1.00 95.10 N -ATOM 11542 CH2 TRP A1432 33.272 8.452 -24.248 1.00 95.10 C -ATOM 11543 CZ2 TRP A1432 32.216 9.033 -24.976 1.00 95.10 C -ATOM 11544 CZ3 TRP A1432 33.047 7.971 -22.947 1.00 95.10 C -ATOM 11545 N ASP A1433 28.288 11.980 -20.105 1.00 94.35 N -ATOM 11546 CA ASP A1433 28.113 13.423 -20.297 1.00 94.35 C -ATOM 11547 C ASP A1433 29.231 14.217 -19.596 1.00 94.35 C -ATOM 11548 CB ASP A1433 26.694 13.832 -19.861 1.00 94.35 C -ATOM 11549 O ASP A1433 29.907 15.015 -20.247 1.00 94.35 O -ATOM 11550 CG ASP A1433 26.330 15.286 -20.195 1.00 94.35 C -ATOM 11551 OD1 ASP A1433 26.913 15.888 -21.122 1.00 94.35 O -ATOM 11552 OD2 ASP A1433 25.523 15.892 -19.461 1.00 94.35 O -ATOM 11553 N ILE A1434 29.549 13.924 -18.326 1.00 91.39 N -ATOM 11554 CA ILE A1434 30.647 14.594 -17.592 1.00 91.39 C -ATOM 11555 C ILE A1434 32.014 14.477 -18.299 1.00 91.39 C -ATOM 11556 CB ILE A1434 30.701 14.104 -16.122 1.00 91.39 C -ATOM 11557 O ILE A1434 32.815 15.416 -18.285 1.00 91.39 O -ATOM 11558 CG1 ILE A1434 31.649 14.994 -15.285 1.00 91.39 C -ATOM 11559 CG2 ILE A1434 31.084 12.621 -16.000 1.00 91.39 C -ATOM 11560 CD1 ILE A1434 31.663 14.663 -13.786 1.00 91.39 C -ATOM 11561 N LEU A1435 32.280 13.354 -18.975 1.00 91.43 N -ATOM 11562 CA LEU A1435 33.509 13.136 -19.745 1.00 91.43 C -ATOM 11563 C LEU A1435 33.454 13.767 -21.142 1.00 91.43 C -ATOM 11564 CB LEU A1435 33.769 11.626 -19.859 1.00 91.43 C -ATOM 11565 O LEU A1435 34.447 14.347 -21.597 1.00 91.43 O -ATOM 11566 CG LEU A1435 34.076 10.937 -18.520 1.00 91.43 C -ATOM 11567 CD1 LEU A1435 34.117 9.434 -18.745 1.00 91.43 C -ATOM 11568 CD2 LEU A1435 35.427 11.367 -17.938 1.00 91.43 C -ATOM 11569 N SER A1436 32.314 13.642 -21.827 1.00 92.93 N -ATOM 11570 CA SER A1436 32.143 14.066 -23.219 1.00 92.93 C -ATOM 11571 C SER A1436 31.888 15.564 -23.377 1.00 92.93 C -ATOM 11572 CB SER A1436 31.075 13.240 -23.944 1.00 92.93 C -ATOM 11573 O SER A1436 32.276 16.096 -24.412 1.00 92.93 O -ATOM 11574 OG SER A1436 29.798 13.454 -23.388 1.00 92.93 O -ATOM 11575 N ARG A1437 31.381 16.284 -22.361 1.00 91.27 N -ATOM 11576 CA ARG A1437 31.346 17.765 -22.337 1.00 91.27 C -ATOM 11577 C ARG A1437 32.702 18.349 -22.752 1.00 91.27 C -ATOM 11578 CB ARG A1437 30.921 18.264 -20.935 1.00 91.27 C -ATOM 11579 O ARG A1437 32.797 19.130 -23.687 1.00 91.27 O -ATOM 11580 CG ARG A1437 29.400 18.171 -20.709 1.00 91.27 C -ATOM 11581 CD ARG A1437 28.998 18.315 -19.228 1.00 91.27 C -ATOM 11582 NE ARG A1437 27.549 18.090 -19.034 1.00 91.27 N -ATOM 11583 NH1 ARG A1437 27.076 19.591 -17.331 1.00 91.27 N -ATOM 11584 NH2 ARG A1437 25.477 18.279 -18.140 1.00 91.27 N -ATOM 11585 CZ ARG A1437 26.718 18.660 -18.170 1.00 91.27 C -ATOM 11586 N ARG A1438 33.805 17.855 -22.176 1.00 90.06 N -ATOM 11587 CA ARG A1438 35.173 18.329 -22.479 1.00 90.06 C -ATOM 11588 C ARG A1438 35.839 17.666 -23.700 1.00 90.06 C -ATOM 11589 CB ARG A1438 36.012 18.354 -21.185 1.00 90.06 C -ATOM 11590 O ARG A1438 37.068 17.673 -23.811 1.00 90.06 O -ATOM 11591 CG ARG A1438 35.473 19.452 -20.246 1.00 90.06 C -ATOM 11592 CD ARG A1438 36.410 19.765 -19.074 1.00 90.06 C -ATOM 11593 NE ARG A1438 35.790 20.757 -18.169 1.00 90.06 N -ATOM 11594 NH1 ARG A1438 37.595 22.134 -17.764 1.00 90.06 N -ATOM 11595 NH2 ARG A1438 35.617 22.604 -16.852 1.00 90.06 N -ATOM 11596 CZ ARG A1438 36.338 21.822 -17.604 1.00 90.06 C -ATOM 11597 N TRP A1439 35.069 17.116 -24.646 1.00 92.38 N -ATOM 11598 CA TRP A1439 35.578 16.384 -25.822 1.00 92.38 C -ATOM 11599 C TRP A1439 36.681 17.121 -26.597 1.00 92.38 C -ATOM 11600 CB TRP A1439 34.438 16.061 -26.793 1.00 92.38 C -ATOM 11601 O TRP A1439 37.639 16.481 -27.028 1.00 92.38 O -ATOM 11602 CG TRP A1439 33.816 17.241 -27.479 1.00 92.38 C -ATOM 11603 CD1 TRP A1439 32.834 18.034 -26.990 1.00 92.38 C -ATOM 11604 CD2 TRP A1439 34.137 17.779 -28.798 1.00 92.38 C -ATOM 11605 CE2 TRP A1439 33.264 18.875 -29.067 1.00 92.38 C -ATOM 11606 CE3 TRP A1439 35.073 17.433 -29.799 1.00 92.38 C -ATOM 11607 NE1 TRP A1439 32.499 18.994 -27.924 1.00 92.38 N -ATOM 11608 CH2 TRP A1439 34.238 19.203 -31.261 1.00 92.38 C -ATOM 11609 CZ2 TRP A1439 33.306 19.580 -30.277 1.00 92.38 C -ATOM 11610 CZ3 TRP A1439 35.121 18.135 -31.020 1.00 92.38 C -ATOM 11611 N LYS A1440 36.612 18.456 -26.720 1.00 90.63 N -ATOM 11612 CA LYS A1440 37.616 19.284 -27.420 1.00 90.63 C -ATOM 11613 C LYS A1440 39.035 19.099 -26.868 1.00 90.63 C -ATOM 11614 CB LYS A1440 37.213 20.771 -27.372 1.00 90.63 C -ATOM 11615 O LYS A1440 39.987 19.048 -27.642 1.00 90.63 O -ATOM 11616 CG LYS A1440 35.904 21.043 -28.127 1.00 90.63 C -ATOM 11617 CD LYS A1440 35.531 22.532 -28.123 1.00 90.63 C -ATOM 11618 CE LYS A1440 34.139 22.694 -28.743 1.00 90.63 C -ATOM 11619 NZ LYS A1440 33.530 23.992 -28.400 1.00 90.63 N -ATOM 11620 N GLN A1441 39.187 18.918 -25.551 1.00 89.44 N -ATOM 11621 CA GLN A1441 40.489 18.637 -24.925 1.00 89.44 C -ATOM 11622 C GLN A1441 40.780 17.128 -24.772 1.00 89.44 C -ATOM 11623 CB GLN A1441 40.611 19.358 -23.568 1.00 89.44 C -ATOM 11624 O GLN A1441 41.912 16.734 -24.482 1.00 89.44 O -ATOM 11625 CG GLN A1441 40.301 20.874 -23.604 1.00 89.44 C -ATOM 11626 CD GLN A1441 38.905 21.256 -23.098 1.00 89.44 C -ATOM 11627 NE2 GLN A1441 38.389 22.409 -23.458 1.00 89.44 N -ATOM 11628 OE1 GLN A1441 38.271 20.545 -22.338 1.00 89.44 O -ATOM 11629 N ARG A1442 39.780 16.252 -24.949 1.00 89.18 N -ATOM 11630 CA ARG A1442 39.878 14.804 -24.693 1.00 89.18 C -ATOM 11631 C ARG A1442 39.992 14.001 -25.995 1.00 89.18 C -ATOM 11632 CB ARG A1442 38.689 14.337 -23.827 1.00 89.18 C -ATOM 11633 O ARG A1442 39.014 13.451 -26.494 1.00 89.18 O -ATOM 11634 CG ARG A1442 38.534 15.023 -22.458 1.00 89.18 C -ATOM 11635 CD ARG A1442 39.712 14.839 -21.497 1.00 89.18 C -ATOM 11636 NE ARG A1442 39.370 15.400 -20.176 1.00 89.18 N -ATOM 11637 NH1 ARG A1442 41.444 15.308 -19.190 1.00 89.18 N -ATOM 11638 NH2 ARG A1442 39.704 16.099 -18.037 1.00 89.18 N -ATOM 11639 CZ ARG A1442 40.173 15.598 -19.145 1.00 89.18 C -ATOM 11640 N LYS A1443 41.225 13.813 -26.482 1.00 90.25 N -ATOM 11641 CA LYS A1443 41.538 12.963 -27.658 1.00 90.25 C -ATOM 11642 C LYS A1443 40.947 11.542 -27.593 1.00 90.25 C -ATOM 11643 CB LYS A1443 43.060 12.863 -27.864 1.00 90.25 C -ATOM 11644 O LYS A1443 40.643 10.974 -28.633 1.00 90.25 O -ATOM 11645 CG LYS A1443 43.712 14.215 -28.190 1.00 90.25 C -ATOM 11646 CD LYS A1443 45.195 14.046 -28.552 1.00 90.25 C -ATOM 11647 CE LYS A1443 45.804 15.418 -28.871 1.00 90.25 C -ATOM 11648 NZ LYS A1443 47.215 15.314 -29.320 1.00 90.25 N -ATOM 11649 N ASN A1444 40.760 10.993 -26.386 1.00 90.73 N -ATOM 11650 CA ASN A1444 40.143 9.679 -26.160 1.00 90.73 C -ATOM 11651 C ASN A1444 38.618 9.629 -26.413 1.00 90.73 C -ATOM 11652 CB ASN A1444 40.459 9.203 -24.728 1.00 90.73 C -ATOM 11653 O ASN A1444 38.061 8.540 -26.462 1.00 90.73 O -ATOM 11654 CG ASN A1444 41.890 8.759 -24.488 1.00 90.73 C -ATOM 11655 ND2 ASN A1444 42.322 8.727 -23.249 1.00 90.73 N -ATOM 11656 OD1 ASN A1444 42.627 8.393 -25.390 1.00 90.73 O -ATOM 11657 N VAL A1445 37.948 10.779 -26.554 1.00 92.52 N -ATOM 11658 CA VAL A1445 36.541 10.880 -26.992 1.00 92.52 C -ATOM 11659 C VAL A1445 36.485 11.068 -28.518 1.00 92.52 C -ATOM 11660 CB VAL A1445 35.820 12.022 -26.237 1.00 92.52 C -ATOM 11661 O VAL A1445 35.669 10.464 -29.201 1.00 92.52 O -ATOM 11662 CG1 VAL A1445 34.340 12.123 -26.616 1.00 92.52 C -ATOM 11663 CG2 VAL A1445 35.887 11.834 -24.713 1.00 92.52 C -ATOM 11664 N GLN A1446 37.434 11.822 -29.084 1.00 91.29 N -ATOM 11665 CA GLN A1446 37.572 12.094 -30.529 1.00 91.29 C -ATOM 11666 C GLN A1446 38.078 10.901 -31.377 1.00 91.29 C -ATOM 11667 CB GLN A1446 38.560 13.255 -30.719 1.00 91.29 C -ATOM 11668 O GLN A1446 38.361 11.062 -32.572 1.00 91.29 O -ATOM 11669 CG GLN A1446 38.193 14.562 -30.005 1.00 91.29 C -ATOM 11670 CD GLN A1446 39.324 15.586 -30.090 1.00 91.29 C -ATOM 11671 NE2 GLN A1446 39.232 16.658 -29.343 1.00 91.29 N -ATOM 11672 OE1 GLN A1446 40.328 15.415 -30.767 1.00 91.29 O -ATOM 11673 N ASN A1447 38.297 9.732 -30.766 1.00 90.94 N -ATOM 11674 CA ASN A1447 38.831 8.537 -31.430 1.00 90.94 C -ATOM 11675 C ASN A1447 38.012 7.259 -31.176 1.00 90.94 C -ATOM 11676 CB ASN A1447 40.338 8.397 -31.147 1.00 90.94 C -ATOM 11677 O ASN A1447 38.535 6.156 -31.315 1.00 90.94 O -ATOM 11678 CG ASN A1447 40.708 7.829 -29.786 1.00 90.94 C -ATOM 11679 ND2 ASN A1447 41.951 7.436 -29.629 1.00 90.94 N -ATOM 11680 OD1 ASN A1447 39.937 7.720 -28.846 1.00 90.94 O -ATOM 11681 N ILE A1448 36.735 7.422 -30.828 1.00 93.96 N -ATOM 11682 CA ILE A1448 35.741 6.345 -30.795 1.00 93.96 C -ATOM 11683 C ILE A1448 35.415 5.929 -32.236 1.00 93.96 C -ATOM 11684 CB ILE A1448 34.493 6.826 -30.023 1.00 93.96 C -ATOM 11685 O ILE A1448 35.267 6.783 -33.109 1.00 93.96 O -ATOM 11686 CG1 ILE A1448 34.875 7.149 -28.560 1.00 93.96 C -ATOM 11687 CG2 ILE A1448 33.362 5.783 -30.044 1.00 93.96 C -ATOM 11688 CD1 ILE A1448 33.835 8.018 -27.857 1.00 93.96 C -ATOM 11689 N ASN A1449 35.309 4.625 -32.487 1.00 94.35 N -ATOM 11690 CA ASN A1449 34.910 4.069 -33.783 1.00 94.35 C -ATOM 11691 C ASN A1449 33.416 3.727 -33.817 1.00 94.35 C -ATOM 11692 CB ASN A1449 35.749 2.811 -34.060 1.00 94.35 C -ATOM 11693 O ASN A1449 32.754 3.942 -34.831 1.00 94.35 O -ATOM 11694 CG ASN A1449 37.232 3.098 -34.136 1.00 94.35 C -ATOM 11695 ND2 ASN A1449 37.692 3.686 -35.215 1.00 94.35 N -ATOM 11696 OD1 ASN A1449 37.995 2.789 -33.236 1.00 94.35 O -ATOM 11697 N LEU A1450 32.906 3.199 -32.702 1.00 96.37 N -ATOM 11698 CA LEU A1450 31.545 2.699 -32.551 1.00 96.37 C -ATOM 11699 C LEU A1450 30.915 3.280 -31.278 1.00 96.37 C -ATOM 11700 CB LEU A1450 31.618 1.159 -32.538 1.00 96.37 C -ATOM 11701 O LEU A1450 31.503 3.214 -30.199 1.00 96.37 O -ATOM 11702 CG LEU A1450 30.278 0.434 -32.327 1.00 96.37 C -ATOM 11703 CD1 LEU A1450 29.271 0.695 -33.448 1.00 96.37 C -ATOM 11704 CD2 LEU A1450 30.528 -1.071 -32.268 1.00 96.37 C -ATOM 11705 N PHE A1451 29.716 3.833 -31.411 1.00 97.23 N -ATOM 11706 CA PHE A1451 28.888 4.320 -30.315 1.00 97.23 C -ATOM 11707 C PHE A1451 27.573 3.535 -30.322 1.00 97.23 C -ATOM 11708 CB PHE A1451 28.699 5.836 -30.475 1.00 97.23 C -ATOM 11709 O PHE A1451 26.780 3.637 -31.258 1.00 97.23 O -ATOM 11710 CG PHE A1451 27.972 6.503 -29.323 1.00 97.23 C -ATOM 11711 CD1 PHE A1451 26.665 6.999 -29.492 1.00 97.23 C -ATOM 11712 CD2 PHE A1451 28.611 6.642 -28.077 1.00 97.23 C -ATOM 11713 CE1 PHE A1451 26.009 7.631 -28.421 1.00 97.23 C -ATOM 11714 CE2 PHE A1451 27.947 7.254 -26.999 1.00 97.23 C -ATOM 11715 CZ PHE A1451 26.644 7.753 -27.174 1.00 97.23 C -ATOM 11716 N VAL A1452 27.370 2.704 -29.304 1.00 97.73 N -ATOM 11717 CA VAL A1452 26.157 1.901 -29.132 1.00 97.73 C -ATOM 11718 C VAL A1452 25.295 2.536 -28.053 1.00 97.73 C -ATOM 11719 CB VAL A1452 26.469 0.438 -28.782 1.00 97.73 C -ATOM 11720 O VAL A1452 25.793 2.866 -26.977 1.00 97.73 O -ATOM 11721 CG1 VAL A1452 25.183 -0.395 -28.717 1.00 97.73 C -ATOM 11722 CG2 VAL A1452 27.404 -0.220 -29.804 1.00 97.73 C -ATOM 11723 N VAL A1453 24.003 2.665 -28.334 1.00 96.42 N -ATOM 11724 CA VAL A1453 22.997 3.149 -27.389 1.00 96.42 C -ATOM 11725 C VAL A1453 21.930 2.075 -27.260 1.00 96.42 C -ATOM 11726 CB VAL A1453 22.387 4.482 -27.859 1.00 96.42 C -ATOM 11727 O VAL A1453 21.195 1.830 -28.217 1.00 96.42 O -ATOM 11728 CG1 VAL A1453 21.490 5.061 -26.763 1.00 96.42 C -ATOM 11729 CG2 VAL A1453 23.466 5.520 -28.185 1.00 96.42 C -ATOM 11730 N ASP A1454 21.872 1.413 -26.108 1.00 95.38 N -ATOM 11731 CA ASP A1454 20.828 0.437 -25.807 1.00 95.38 C -ATOM 11732 C ASP A1454 19.634 1.079 -25.094 1.00 95.38 C -ATOM 11733 CB ASP A1454 21.406 -0.784 -25.078 1.00 95.38 C -ATOM 11734 O ASP A1454 19.750 2.115 -24.439 1.00 95.38 O -ATOM 11735 CG ASP A1454 20.440 -1.981 -25.019 1.00 95.38 C -ATOM 11736 OD1 ASP A1454 19.572 -2.103 -25.922 1.00 95.38 O -ATOM 11737 OD2 ASP A1454 20.598 -2.788 -24.078 1.00 95.38 O -ATOM 11738 N GLU A1455 18.470 0.468 -25.287 1.00 94.13 N -ATOM 11739 CA GLU A1455 17.156 0.929 -24.839 1.00 94.13 C -ATOM 11740 C GLU A1455 16.870 2.429 -25.057 1.00 94.13 C -ATOM 11741 CB GLU A1455 16.846 0.412 -23.416 1.00 94.13 C -ATOM 11742 O GLU A1455 16.211 3.070 -24.237 1.00 94.13 O -ATOM 11743 CG GLU A1455 16.858 -1.126 -23.258 1.00 94.13 C -ATOM 11744 CD GLU A1455 15.859 -1.899 -24.147 1.00 94.13 C -ATOM 11745 OE1 GLU A1455 15.788 -3.150 -24.069 1.00 94.13 O -ATOM 11746 OE2 GLU A1455 15.148 -1.300 -24.995 1.00 94.13 O -ATOM 11747 N VAL A1456 17.257 2.977 -26.219 1.00 94.36 N -ATOM 11748 CA VAL A1456 17.157 4.414 -26.560 1.00 94.36 C -ATOM 11749 C VAL A1456 15.750 5.016 -26.413 1.00 94.36 C -ATOM 11750 CB VAL A1456 17.744 4.685 -27.964 1.00 94.36 C -ATOM 11751 O VAL A1456 15.625 6.222 -26.239 1.00 94.36 O -ATOM 11752 CG1 VAL A1456 16.826 4.211 -29.097 1.00 94.36 C -ATOM 11753 CG2 VAL A1456 18.071 6.165 -28.201 1.00 94.36 C -ATOM 11754 N HIS A1457 14.681 4.209 -26.402 1.00 93.73 N -ATOM 11755 CA HIS A1457 13.327 4.670 -26.058 1.00 93.73 C -ATOM 11756 C HIS A1457 13.210 5.384 -24.697 1.00 93.73 C -ATOM 11757 CB HIS A1457 12.334 3.503 -26.132 1.00 93.73 C -ATOM 11758 O HIS A1457 12.292 6.178 -24.503 1.00 93.73 O -ATOM 11759 CG HIS A1457 12.415 2.434 -25.070 1.00 93.73 C -ATOM 11760 CD2 HIS A1457 11.328 1.862 -24.470 1.00 93.73 C -ATOM 11761 ND1 HIS A1457 13.529 1.774 -24.594 1.00 93.73 N -ATOM 11762 CE1 HIS A1457 13.109 0.815 -23.749 1.00 93.73 C -ATOM 11763 NE2 HIS A1457 11.771 0.832 -23.642 1.00 93.73 N -ATOM 11764 N LEU A1458 14.160 5.171 -23.783 1.00 94.14 N -ATOM 11765 CA LEU A1458 14.232 5.855 -22.491 1.00 94.14 C -ATOM 11766 C LEU A1458 14.573 7.361 -22.591 1.00 94.14 C -ATOM 11767 CB LEU A1458 15.201 5.076 -21.580 1.00 94.14 C -ATOM 11768 O LEU A1458 14.560 8.039 -21.567 1.00 94.14 O -ATOM 11769 CG LEU A1458 14.723 3.656 -21.201 1.00 94.14 C -ATOM 11770 CD1 LEU A1458 15.796 2.898 -20.420 1.00 94.14 C -ATOM 11771 CD2 LEU A1458 13.477 3.692 -20.321 1.00 94.14 C -ATOM 11772 N ILE A1459 14.783 7.923 -23.795 1.00 93.63 N -ATOM 11773 CA ILE A1459 14.746 9.388 -24.022 1.00 93.63 C -ATOM 11774 C ILE A1459 13.414 10.027 -23.587 1.00 93.63 C -ATOM 11775 CB ILE A1459 15.049 9.774 -25.491 1.00 93.63 C -ATOM 11776 O ILE A1459 13.390 11.202 -23.237 1.00 93.63 O -ATOM 11777 CG1 ILE A1459 14.031 9.159 -26.487 1.00 93.63 C -ATOM 11778 CG2 ILE A1459 16.525 9.491 -25.827 1.00 93.63 C -ATOM 11779 CD1 ILE A1459 14.401 9.320 -27.966 1.00 93.63 C -ATOM 11780 N GLY A1460 12.322 9.252 -23.559 1.00 89.08 N -ATOM 11781 CA GLY A1460 11.018 9.683 -23.046 1.00 89.08 C -ATOM 11782 C GLY A1460 10.813 9.479 -21.538 1.00 89.08 C -ATOM 11783 O GLY A1460 9.663 9.417 -21.100 1.00 89.08 O -ATOM 11784 N GLY A1461 11.881 9.280 -20.758 1.00 87.35 N -ATOM 11785 CA GLY A1461 11.858 9.219 -19.290 1.00 87.35 C -ATOM 11786 C GLY A1461 12.613 10.386 -18.642 1.00 87.35 C -ATOM 11787 O GLY A1461 13.229 11.188 -19.336 1.00 87.35 O -ATOM 11788 N GLU A1462 12.608 10.463 -17.307 1.00 82.97 N -ATOM 11789 CA GLU A1462 13.147 11.607 -16.541 1.00 82.97 C -ATOM 11790 C GLU A1462 14.646 11.877 -16.802 1.00 82.97 C -ATOM 11791 CB GLU A1462 12.876 11.388 -15.037 1.00 82.97 C -ATOM 11792 O GLU A1462 15.022 13.016 -17.061 1.00 82.97 O -ATOM 11793 CG GLU A1462 11.370 11.348 -14.698 1.00 82.97 C -ATOM 11794 CD GLU A1462 11.064 11.027 -13.221 1.00 82.97 C -ATOM 11795 OE1 GLU A1462 9.978 11.430 -12.747 1.00 82.97 O -ATOM 11796 OE2 GLU A1462 11.863 10.296 -12.589 1.00 82.97 O -ATOM 11797 N ASN A1463 15.502 10.844 -16.849 1.00 86.31 N -ATOM 11798 CA ASN A1463 16.923 10.984 -17.235 1.00 86.31 C -ATOM 11799 C ASN A1463 17.143 11.026 -18.770 1.00 86.31 C -ATOM 11800 CB ASN A1463 17.784 9.888 -16.563 1.00 86.31 C -ATOM 11801 O ASN A1463 18.281 11.065 -19.249 1.00 86.31 O -ATOM 11802 CG ASN A1463 17.981 10.057 -15.064 1.00 86.31 C -ATOM 11803 ND2 ASN A1463 19.055 9.537 -14.515 1.00 86.31 N -ATOM 11804 OD1 ASN A1463 17.186 10.639 -14.350 1.00 86.31 O -ATOM 11805 N GLY A1464 16.066 11.015 -19.558 1.00 90.88 N -ATOM 11806 CA GLY A1464 16.077 11.029 -21.021 1.00 90.88 C -ATOM 11807 C GLY A1464 16.810 12.212 -21.674 1.00 90.88 C -ATOM 11808 O GLY A1464 17.541 11.971 -22.640 1.00 90.88 O -ATOM 11809 N PRO A1465 16.729 13.456 -21.153 1.00 94.15 N -ATOM 11810 CA PRO A1465 17.469 14.602 -21.692 1.00 94.15 C -ATOM 11811 C PRO A1465 18.988 14.392 -21.744 1.00 94.15 C -ATOM 11812 CB PRO A1465 17.098 15.781 -20.786 1.00 94.15 C -ATOM 11813 O PRO A1465 19.625 14.738 -22.738 1.00 94.15 O -ATOM 11814 CG PRO A1465 15.680 15.430 -20.343 1.00 94.15 C -ATOM 11815 CD PRO A1465 15.784 13.922 -20.145 1.00 94.15 C -ATOM 11816 N VAL A1466 19.576 13.747 -20.728 1.00 94.53 N -ATOM 11817 CA VAL A1466 21.023 13.466 -20.693 1.00 94.53 C -ATOM 11818 C VAL A1466 21.409 12.472 -21.791 1.00 94.53 C -ATOM 11819 CB VAL A1466 21.468 12.941 -19.312 1.00 94.53 C -ATOM 11820 O VAL A1466 22.413 12.667 -22.480 1.00 94.53 O -ATOM 11821 CG1 VAL A1466 22.993 12.775 -19.252 1.00 94.53 C -ATOM 11822 CG2 VAL A1466 21.062 13.893 -18.181 1.00 94.53 C -ATOM 11823 N LEU A1467 20.589 11.433 -21.991 1.00 95.26 N -ATOM 11824 CA LEU A1467 20.744 10.442 -23.060 1.00 95.26 C -ATOM 11825 C LEU A1467 20.642 11.092 -24.450 1.00 95.26 C -ATOM 11826 CB LEU A1467 19.684 9.345 -22.846 1.00 95.26 C -ATOM 11827 O LEU A1467 21.465 10.819 -25.328 1.00 95.26 O -ATOM 11828 CG LEU A1467 19.690 8.210 -23.884 1.00 95.26 C -ATOM 11829 CD1 LEU A1467 20.983 7.399 -23.832 1.00 95.26 C -ATOM 11830 CD2 LEU A1467 18.518 7.272 -23.598 1.00 95.26 C -ATOM 11831 N GLU A1468 19.678 11.991 -24.642 1.00 96.60 N -ATOM 11832 CA GLU A1468 19.516 12.765 -25.872 1.00 96.60 C -ATOM 11833 C GLU A1468 20.718 13.684 -26.143 1.00 96.60 C -ATOM 11834 CB GLU A1468 18.206 13.558 -25.790 1.00 96.60 C -ATOM 11835 O GLU A1468 21.254 13.702 -27.259 1.00 96.60 O -ATOM 11836 CG GLU A1468 17.967 14.355 -27.077 1.00 96.60 C -ATOM 11837 CD GLU A1468 16.640 15.107 -27.080 1.00 96.60 C -ATOM 11838 OE1 GLU A1468 16.515 16.014 -27.930 1.00 96.60 O -ATOM 11839 OE2 GLU A1468 15.708 14.727 -26.345 1.00 96.60 O -ATOM 11840 N VAL A1469 21.192 14.413 -25.132 1.00 95.94 N -ATOM 11841 CA VAL A1469 22.321 15.340 -25.275 1.00 95.94 C -ATOM 11842 C VAL A1469 23.607 14.610 -25.636 1.00 95.94 C -ATOM 11843 CB VAL A1469 22.468 16.224 -24.024 1.00 95.94 C -ATOM 11844 O VAL A1469 24.298 15.047 -26.559 1.00 95.94 O -ATOM 11845 CG1 VAL A1469 23.845 16.897 -23.919 1.00 95.94 C -ATOM 11846 CG2 VAL A1469 21.398 17.317 -24.102 1.00 95.94 C -ATOM 11847 N ILE A1470 23.926 13.470 -25.013 1.00 95.67 N -ATOM 11848 CA ILE A1470 25.137 12.732 -25.405 1.00 95.67 C -ATOM 11849 C ILE A1470 25.044 12.156 -26.820 1.00 95.67 C -ATOM 11850 CB ILE A1470 25.558 11.654 -24.396 1.00 95.67 C -ATOM 11851 O ILE A1470 26.039 12.188 -27.543 1.00 95.67 O -ATOM 11852 CG1 ILE A1470 24.510 10.538 -24.209 1.00 95.67 C -ATOM 11853 CG2 ILE A1470 25.961 12.329 -23.073 1.00 95.67 C -ATOM 11854 CD1 ILE A1470 24.992 9.362 -23.364 1.00 95.67 C -ATOM 11855 N CYS A1471 23.874 11.684 -27.259 1.00 95.95 N -ATOM 11856 CA CYS A1471 23.692 11.185 -28.623 1.00 95.95 C -ATOM 11857 C CYS A1471 23.852 12.314 -29.653 1.00 95.95 C -ATOM 11858 CB CYS A1471 22.317 10.521 -28.728 1.00 95.95 C -ATOM 11859 O CYS A1471 24.585 12.169 -30.636 1.00 95.95 O -ATOM 11860 SG CYS A1471 22.273 9.007 -27.734 1.00 95.95 S -ATOM 11861 N SER A1472 23.242 13.469 -29.377 1.00 95.82 N -ATOM 11862 CA SER A1472 23.358 14.684 -30.191 1.00 95.82 C -ATOM 11863 C SER A1472 24.812 15.173 -30.250 1.00 95.82 C -ATOM 11864 CB SER A1472 22.431 15.777 -29.641 1.00 95.82 C -ATOM 11865 O SER A1472 25.342 15.423 -31.336 1.00 95.82 O -ATOM 11866 OG SER A1472 21.109 15.280 -29.539 1.00 95.82 O -ATOM 11867 N ARG A1473 25.517 15.192 -29.107 1.00 95.01 N -ATOM 11868 CA ARG A1473 26.943 15.544 -29.034 1.00 95.01 C -ATOM 11869 C ARG A1473 27.823 14.553 -29.794 1.00 95.01 C -ATOM 11870 CB ARG A1473 27.389 15.693 -27.568 1.00 95.01 C -ATOM 11871 O ARG A1473 28.738 14.989 -30.480 1.00 95.01 O -ATOM 11872 CG ARG A1473 28.780 16.351 -27.485 1.00 95.01 C -ATOM 11873 CD ARG A1473 29.357 16.384 -26.068 1.00 95.01 C -ATOM 11874 NE ARG A1473 28.568 17.241 -25.174 1.00 95.01 N -ATOM 11875 NH1 ARG A1473 27.893 15.686 -23.613 1.00 95.01 N -ATOM 11876 NH2 ARG A1473 27.228 17.784 -23.453 1.00 95.01 N -ATOM 11877 CZ ARG A1473 27.897 16.889 -24.100 1.00 95.01 C -ATOM 11878 N MET A1474 27.563 13.244 -29.743 1.00 94.88 N -ATOM 11879 CA MET A1474 28.348 12.267 -30.514 1.00 94.88 C -ATOM 11880 C MET A1474 28.196 12.461 -32.031 1.00 94.88 C -ATOM 11881 CB MET A1474 28.006 10.827 -30.098 1.00 94.88 C -ATOM 11882 O MET A1474 29.184 12.329 -32.759 1.00 94.88 O -ATOM 11883 CG MET A1474 28.575 10.436 -28.724 1.00 94.88 C -ATOM 11884 SD MET A1474 30.348 10.720 -28.419 1.00 94.88 S -ATOM 11885 CE MET A1474 31.066 9.757 -29.773 1.00 94.88 C -ATOM 11886 N ARG A1475 27.009 12.862 -32.514 1.00 94.52 N -ATOM 11887 CA ARG A1475 26.823 13.281 -33.916 1.00 94.52 C -ATOM 11888 C ARG A1475 27.566 14.569 -34.244 1.00 94.52 C -ATOM 11889 CB ARG A1475 25.342 13.461 -34.250 1.00 94.52 C -ATOM 11890 O ARG A1475 28.260 14.613 -35.259 1.00 94.52 O -ATOM 11891 CG ARG A1475 24.599 12.126 -34.237 1.00 94.52 C -ATOM 11892 CD ARG A1475 23.215 12.301 -34.849 1.00 94.52 C -ATOM 11893 NE ARG A1475 23.290 12.481 -36.316 1.00 94.52 N -ATOM 11894 NH1 ARG A1475 21.733 14.156 -36.530 1.00 94.52 N -ATOM 11895 NH2 ARG A1475 23.000 13.601 -38.274 1.00 94.52 N -ATOM 11896 CZ ARG A1475 22.670 13.406 -37.028 1.00 94.52 C -ATOM 11897 N TYR A1476 27.460 15.580 -33.383 1.00 94.06 N -ATOM 11898 CA TYR A1476 28.173 16.846 -33.545 1.00 94.06 C -ATOM 11899 C TYR A1476 29.691 16.626 -33.611 1.00 94.06 C -ATOM 11900 CB TYR A1476 27.794 17.793 -32.399 1.00 94.06 C -ATOM 11901 O TYR A1476 30.342 17.083 -34.546 1.00 94.06 O -ATOM 11902 CG TYR A1476 28.364 19.184 -32.570 1.00 94.06 C -ATOM 11903 CD1 TYR A1476 29.407 19.650 -31.743 1.00 94.06 C -ATOM 11904 CD2 TYR A1476 27.835 20.015 -33.573 1.00 94.06 C -ATOM 11905 CE1 TYR A1476 29.900 20.960 -31.910 1.00 94.06 C -ATOM 11906 CE2 TYR A1476 28.339 21.312 -33.756 1.00 94.06 C -ATOM 11907 OH TYR A1476 29.828 23.049 -33.117 1.00 94.06 O -ATOM 11908 CZ TYR A1476 29.362 21.792 -32.917 1.00 94.06 C -ATOM 11909 N ILE A1477 30.244 15.823 -32.693 1.00 93.98 N -ATOM 11910 CA ILE A1477 31.651 15.404 -32.694 1.00 93.98 C -ATOM 11911 C ILE A1477 32.004 14.735 -34.023 1.00 93.98 C -ATOM 11912 CB ILE A1477 31.963 14.489 -31.484 1.00 93.98 C -ATOM 11913 O ILE A1477 32.962 15.164 -34.654 1.00 93.98 O -ATOM 11914 CG1 ILE A1477 31.922 15.315 -30.179 1.00 93.98 C -ATOM 11915 CG2 ILE A1477 33.346 13.815 -31.616 1.00 93.98 C -ATOM 11916 CD1 ILE A1477 31.910 14.469 -28.899 1.00 93.98 C -ATOM 11917 N SER A1478 31.242 13.730 -34.477 1.00 93.25 N -ATOM 11918 CA SER A1478 31.524 13.028 -35.740 1.00 93.25 C -ATOM 11919 C SER A1478 31.543 13.971 -36.952 1.00 93.25 C -ATOM 11920 CB SER A1478 30.515 11.902 -35.959 1.00 93.25 C -ATOM 11921 O SER A1478 32.409 13.826 -37.816 1.00 93.25 O -ATOM 11922 OG SER A1478 30.890 11.119 -37.076 1.00 93.25 O -ATOM 11923 N SER A1479 30.652 14.969 -36.979 1.00 92.59 N -ATOM 11924 CA SER A1479 30.635 16.018 -38.004 1.00 92.59 C -ATOM 11925 C SER A1479 31.863 16.932 -37.921 1.00 92.59 C -ATOM 11926 CB SER A1479 29.351 16.845 -37.873 1.00 92.59 C -ATOM 11927 O SER A1479 32.489 17.207 -38.938 1.00 92.59 O -ATOM 11928 OG SER A1479 29.121 17.587 -39.053 1.00 92.59 O -ATOM 11929 N GLN A1480 32.237 17.376 -36.717 1.00 91.32 N -ATOM 11930 CA GLN A1480 33.347 18.312 -36.480 1.00 91.32 C -ATOM 11931 C GLN A1480 34.741 17.682 -36.657 1.00 91.32 C -ATOM 11932 CB GLN A1480 33.204 18.893 -35.060 1.00 91.32 C -ATOM 11933 O GLN A1480 35.715 18.394 -36.888 1.00 91.32 O -ATOM 11934 CG GLN A1480 32.006 19.851 -34.898 1.00 91.32 C -ATOM 11935 CD GLN A1480 32.167 21.178 -35.635 1.00 91.32 C -ATOM 11936 NE2 GLN A1480 31.111 21.940 -35.795 1.00 91.32 N -ATOM 11937 OE1 GLN A1480 33.243 21.566 -36.053 1.00 91.32 O -ATOM 11938 N ILE A1481 34.874 16.355 -36.538 1.00 90.65 N -ATOM 11939 CA ILE A1481 36.158 15.646 -36.705 1.00 90.65 C -ATOM 11940 C ILE A1481 36.379 15.054 -38.108 1.00 90.65 C -ATOM 11941 CB ILE A1481 36.377 14.585 -35.603 1.00 90.65 C -ATOM 11942 O ILE A1481 37.363 14.325 -38.288 1.00 90.65 O -ATOM 11943 CG1 ILE A1481 35.456 13.357 -35.780 1.00 90.65 C -ATOM 11944 CG2 ILE A1481 36.338 15.213 -34.197 1.00 90.65 C -ATOM 11945 CD1 ILE A1481 35.647 12.235 -34.754 1.00 90.65 C -ATOM 11946 N GLU A1482 35.446 15.297 -39.039 1.00 90.01 N -ATOM 11947 CA GLU A1482 35.380 14.754 -40.411 1.00 90.01 C -ATOM 11948 C GLU A1482 35.612 13.232 -40.508 1.00 90.01 C -ATOM 11949 CB GLU A1482 36.248 15.565 -41.389 1.00 90.01 C -ATOM 11950 O GLU A1482 36.161 12.712 -41.481 1.00 90.01 O -ATOM 11951 CG GLU A1482 35.797 17.030 -41.513 1.00 90.01 C -ATOM 11952 CD GLU A1482 36.483 17.753 -42.687 1.00 90.01 C -ATOM 11953 OE1 GLU A1482 35.857 18.686 -43.237 1.00 90.01 O -ATOM 11954 OE2 GLU A1482 37.623 17.368 -43.039 1.00 90.01 O -ATOM 11955 N ARG A1483 35.205 12.483 -39.475 1.00 89.02 N -ATOM 11956 CA ARG A1483 35.352 11.022 -39.409 1.00 89.02 C -ATOM 11957 C ARG A1483 34.045 10.400 -38.912 1.00 89.02 C -ATOM 11958 CB ARG A1483 36.554 10.621 -38.535 1.00 89.02 C -ATOM 11959 O ARG A1483 33.559 10.811 -37.854 1.00 89.02 O -ATOM 11960 CG ARG A1483 37.898 10.993 -39.189 1.00 89.02 C -ATOM 11961 CD ARG A1483 39.085 10.804 -38.237 1.00 89.02 C -ATOM 11962 NE ARG A1483 39.133 11.874 -37.220 1.00 89.02 N -ATOM 11963 NH1 ARG A1483 39.576 10.598 -35.345 1.00 89.02 N -ATOM 11964 NH2 ARG A1483 39.385 12.781 -35.139 1.00 89.02 N -ATOM 11965 CZ ARG A1483 39.374 11.747 -35.925 1.00 89.02 C -ATOM 11966 N PRO A1484 33.478 9.416 -39.635 1.00 90.39 N -ATOM 11967 CA PRO A1484 32.244 8.765 -39.222 1.00 90.39 C -ATOM 11968 C PRO A1484 32.482 7.958 -37.943 1.00 90.39 C -ATOM 11969 CB PRO A1484 31.817 7.891 -40.407 1.00 90.39 C -ATOM 11970 O PRO A1484 33.298 7.036 -37.919 1.00 90.39 O -ATOM 11971 CG PRO A1484 33.136 7.566 -41.107 1.00 90.39 C -ATOM 11972 CD PRO A1484 33.967 8.827 -40.877 1.00 90.39 C -ATOM 11973 N ILE A1485 31.759 8.311 -36.883 1.00 94.85 N -ATOM 11974 CA ILE A1485 31.580 7.465 -35.703 1.00 94.85 C -ATOM 11975 C ILE A1485 30.306 6.671 -35.967 1.00 94.85 C -ATOM 11976 CB ILE A1485 31.491 8.301 -34.405 1.00 94.85 C -ATOM 11977 O ILE A1485 29.234 7.265 -36.102 1.00 94.85 O -ATOM 11978 CG1 ILE A1485 32.731 9.214 -34.253 1.00 94.85 C -ATOM 11979 CG2 ILE A1485 31.341 7.350 -33.200 1.00 94.85 C -ATOM 11980 CD1 ILE A1485 32.726 10.095 -32.997 1.00 94.85 C -ATOM 11981 N ARG A1486 30.411 5.344 -36.075 1.00 96.48 N -ATOM 11982 CA ARG A1486 29.243 4.504 -36.352 1.00 96.48 C -ATOM 11983 C ARG A1486 28.317 4.508 -35.139 1.00 96.48 C -ATOM 11984 CB ARG A1486 29.686 3.088 -36.749 1.00 96.48 C -ATOM 11985 O ARG A1486 28.771 4.208 -34.037 1.00 96.48 O -ATOM 11986 CG ARG A1486 28.474 2.280 -37.224 1.00 96.48 C -ATOM 11987 CD ARG A1486 28.861 0.884 -37.708 1.00 96.48 C -ATOM 11988 NE ARG A1486 27.707 0.279 -38.385 1.00 96.48 N -ATOM 11989 NH1 ARG A1486 28.251 -1.937 -38.262 1.00 96.48 N -ATOM 11990 NH2 ARG A1486 26.473 -1.262 -39.452 1.00 96.48 N -ATOM 11991 CZ ARG A1486 27.487 -0.978 -38.691 1.00 96.48 C -ATOM 11992 N ILE A1487 27.038 4.810 -35.341 1.00 97.09 N -ATOM 11993 CA ILE A1487 26.012 4.779 -34.290 1.00 97.09 C -ATOM 11994 C ILE A1487 25.110 3.561 -34.492 1.00 97.09 C -ATOM 11995 CB ILE A1487 25.223 6.106 -34.192 1.00 97.09 C -ATOM 11996 O ILE A1487 24.549 3.367 -35.571 1.00 97.09 O -ATOM 11997 CG1 ILE A1487 26.198 7.287 -33.960 1.00 97.09 C -ATOM 11998 CG2 ILE A1487 24.177 6.021 -33.061 1.00 97.09 C -ATOM 11999 CD1 ILE A1487 25.538 8.668 -33.863 1.00 97.09 C -ATOM 12000 N VAL A1488 24.951 2.752 -33.446 1.00 97.62 N -ATOM 12001 CA VAL A1488 23.984 1.646 -33.408 1.00 97.62 C -ATOM 12002 C VAL A1488 23.022 1.885 -32.253 1.00 97.62 C -ATOM 12003 CB VAL A1488 24.678 0.275 -33.320 1.00 97.62 C -ATOM 12004 O VAL A1488 23.431 1.909 -31.095 1.00 97.62 O -ATOM 12005 CG1 VAL A1488 23.666 -0.875 -33.217 1.00 97.62 C -ATOM 12006 CG2 VAL A1488 25.533 0.034 -34.573 1.00 97.62 C -ATOM 12007 N ALA A1489 21.749 2.074 -32.581 1.00 97.08 N -ATOM 12008 CA ALA A1489 20.690 2.366 -31.629 1.00 97.08 C -ATOM 12009 C ALA A1489 19.759 1.160 -31.490 1.00 97.08 C -ATOM 12010 CB ALA A1489 19.962 3.621 -32.108 1.00 97.08 C -ATOM 12011 O ALA A1489 19.145 0.724 -32.465 1.00 97.08 O -ATOM 12012 N LEU A1490 19.649 0.628 -30.278 1.00 96.73 N -ATOM 12013 CA LEU A1490 18.739 -0.457 -29.932 1.00 96.73 C -ATOM 12014 C LEU A1490 17.590 0.108 -29.094 1.00 96.73 C -ATOM 12015 CB LEU A1490 19.491 -1.565 -29.185 1.00 96.73 C -ATOM 12016 O LEU A1490 17.790 0.982 -28.253 1.00 96.73 O -ATOM 12017 CG LEU A1490 20.769 -2.107 -29.847 1.00 96.73 C -ATOM 12018 CD1 LEU A1490 21.393 -3.151 -28.923 1.00 96.73 C -ATOM 12019 CD2 LEU A1490 20.495 -2.751 -31.208 1.00 96.73 C -ATOM 12020 N SER A1491 16.375 -0.370 -29.339 1.00 95.69 N -ATOM 12021 CA SER A1491 15.160 0.198 -28.752 1.00 95.69 C -ATOM 12022 C SER A1491 14.094 -0.866 -28.523 1.00 95.69 C -ATOM 12023 CB SER A1491 14.607 1.256 -29.711 1.00 95.69 C -ATOM 12024 O SER A1491 14.113 -1.916 -29.167 1.00 95.69 O -ATOM 12025 OG SER A1491 13.770 2.141 -29.007 1.00 95.69 O -ATOM 12026 N SER A1492 13.109 -0.581 -27.672 1.00 93.50 N -ATOM 12027 CA SER A1492 11.804 -1.239 -27.789 1.00 93.50 C -ATOM 12028 C SER A1492 11.112 -0.843 -29.110 1.00 93.50 C -ATOM 12029 CB SER A1492 10.946 -0.935 -26.560 1.00 93.50 C -ATOM 12030 O SER A1492 11.598 0.010 -29.857 1.00 93.50 O -ATOM 12031 OG SER A1492 9.881 -1.865 -26.484 1.00 93.50 O -ATOM 12032 N SER A1493 9.985 -1.470 -29.438 1.00 94.71 N -ATOM 12033 CA SER A1493 9.183 -1.124 -30.620 1.00 94.71 C -ATOM 12034 C SER A1493 8.643 0.308 -30.520 1.00 94.71 C -ATOM 12035 CB SER A1493 8.000 -2.084 -30.728 1.00 94.71 C -ATOM 12036 O SER A1493 7.871 0.599 -29.607 1.00 94.71 O -ATOM 12037 OG SER A1493 8.455 -3.405 -30.922 1.00 94.71 O -ATOM 12038 N LEU A1494 9.006 1.187 -31.463 1.00 94.83 N -ATOM 12039 CA LEU A1494 8.616 2.604 -31.449 1.00 94.83 C -ATOM 12040 C LEU A1494 7.639 2.949 -32.574 1.00 94.83 C -ATOM 12041 CB LEU A1494 9.857 3.512 -31.537 1.00 94.83 C -ATOM 12042 O LEU A1494 7.831 2.531 -33.711 1.00 94.83 O -ATOM 12043 CG LEU A1494 10.774 3.527 -30.307 1.00 94.83 C -ATOM 12044 CD1 LEU A1494 11.875 4.570 -30.518 1.00 94.83 C -ATOM 12045 CD2 LEU A1494 10.011 3.879 -29.036 1.00 94.83 C -ATOM 12046 N SER A1495 6.617 3.760 -32.309 1.00 92.91 N -ATOM 12047 CA SER A1495 5.712 4.237 -33.368 1.00 92.91 C -ATOM 12048 C SER A1495 6.390 5.300 -34.242 1.00 92.91 C -ATOM 12049 CB SER A1495 4.400 4.742 -32.767 1.00 92.91 C -ATOM 12050 O SER A1495 6.325 5.245 -35.469 1.00 92.91 O -ATOM 12051 OG SER A1495 4.629 5.799 -31.865 1.00 92.91 O -ATOM 12052 N ASN A1496 7.143 6.215 -33.630 1.00 93.42 N -ATOM 12053 CA ASN A1496 7.915 7.268 -34.295 1.00 93.42 C -ATOM 12054 C ASN A1496 9.404 6.913 -34.502 1.00 93.42 C -ATOM 12055 CB ASN A1496 7.669 8.612 -33.590 1.00 93.42 C -ATOM 12056 O ASN A1496 10.262 7.793 -34.553 1.00 93.42 O -ATOM 12057 CG ASN A1496 8.150 8.672 -32.150 1.00 93.42 C -ATOM 12058 ND2 ASN A1496 8.460 9.855 -31.693 1.00 93.42 N -ATOM 12059 OD1 ASN A1496 8.203 7.689 -31.426 1.00 93.42 O -ATOM 12060 N ALA A1497 9.722 5.625 -34.696 1.00 94.19 N -ATOM 12061 CA ALA A1497 11.084 5.132 -34.956 1.00 94.19 C -ATOM 12062 C ALA A1497 11.828 5.882 -36.080 1.00 94.19 C -ATOM 12063 CB ALA A1497 10.974 3.656 -35.344 1.00 94.19 C -ATOM 12064 O ALA A1497 13.041 6.070 -36.010 1.00 94.19 O -ATOM 12065 N LYS A1498 11.090 6.340 -37.101 1.00 94.25 N -ATOM 12066 CA LYS A1498 11.579 7.161 -38.220 1.00 94.25 C -ATOM 12067 C LYS A1498 12.288 8.438 -37.746 1.00 94.25 C -ATOM 12068 CB LYS A1498 10.360 7.503 -39.093 1.00 94.25 C -ATOM 12069 O LYS A1498 13.308 8.807 -38.325 1.00 94.25 O -ATOM 12070 CG LYS A1498 10.666 8.324 -40.359 1.00 94.25 C -ATOM 12071 CD LYS A1498 9.344 8.852 -40.935 1.00 94.25 C -ATOM 12072 CE LYS A1498 9.546 9.838 -42.090 1.00 94.25 C -ATOM 12073 NZ LYS A1498 8.333 10.683 -42.268 1.00 94.25 N -ATOM 12074 N ASP A1499 11.782 9.082 -36.697 1.00 94.63 N -ATOM 12075 CA ASP A1499 12.323 10.344 -36.187 1.00 94.63 C -ATOM 12076 C ASP A1499 13.611 10.104 -35.405 1.00 94.63 C -ATOM 12077 CB ASP A1499 11.299 11.055 -35.294 1.00 94.63 C -ATOM 12078 O ASP A1499 14.588 10.821 -35.605 1.00 94.63 O -ATOM 12079 CG ASP A1499 9.990 11.404 -35.998 1.00 94.63 C -ATOM 12080 OD1 ASP A1499 9.951 11.395 -37.250 1.00 94.63 O -ATOM 12081 OD2 ASP A1499 9.027 11.669 -35.247 1.00 94.63 O -ATOM 12082 N VAL A1500 13.640 9.051 -34.577 1.00 95.35 N -ATOM 12083 CA VAL A1500 14.841 8.614 -33.845 1.00 95.35 C -ATOM 12084 C VAL A1500 15.931 8.194 -34.833 1.00 95.35 C -ATOM 12085 CB VAL A1500 14.518 7.464 -32.865 1.00 95.35 C -ATOM 12086 O VAL A1500 17.071 8.637 -34.726 1.00 95.35 O -ATOM 12087 CG1 VAL A1500 15.755 7.022 -32.071 1.00 95.35 C -ATOM 12088 CG2 VAL A1500 13.446 7.874 -31.847 1.00 95.35 C -ATOM 12089 N ALA A1501 15.581 7.407 -35.852 1.00 95.03 N -ATOM 12090 CA ALA A1501 16.497 7.000 -36.912 1.00 95.03 C -ATOM 12091 C ALA A1501 17.057 8.203 -37.692 1.00 95.03 C -ATOM 12092 CB ALA A1501 15.751 6.026 -37.826 1.00 95.03 C -ATOM 12093 O ALA A1501 18.271 8.299 -37.877 1.00 95.03 O -ATOM 12094 N HIS A1502 16.207 9.154 -38.092 1.00 94.62 N -ATOM 12095 CA HIS A1502 16.631 10.376 -38.779 1.00 94.62 C -ATOM 12096 C HIS A1502 17.511 11.273 -37.888 1.00 94.62 C -ATOM 12097 CB HIS A1502 15.386 11.119 -39.286 1.00 94.62 C -ATOM 12098 O HIS A1502 18.550 11.758 -38.342 1.00 94.62 O -ATOM 12099 CG HIS A1502 15.701 12.475 -39.865 1.00 94.62 C -ATOM 12100 CD2 HIS A1502 15.380 13.678 -39.302 1.00 94.62 C -ATOM 12101 ND1 HIS A1502 16.466 12.739 -40.977 1.00 94.62 N -ATOM 12102 CE1 HIS A1502 16.607 14.072 -41.076 1.00 94.62 C -ATOM 12103 NE2 HIS A1502 15.978 14.693 -40.062 1.00 94.62 N -ATOM 12104 N TRP A1503 17.149 11.447 -36.613 1.00 96.24 N -ATOM 12105 CA TRP A1503 17.955 12.160 -35.618 1.00 96.24 C -ATOM 12106 C TRP A1503 19.317 11.494 -35.387 1.00 96.24 C -ATOM 12107 CB TRP A1503 17.171 12.276 -34.306 1.00 96.24 C -ATOM 12108 O TRP A1503 20.310 12.205 -35.261 1.00 96.24 O -ATOM 12109 CG TRP A1503 17.985 12.665 -33.112 1.00 96.24 C -ATOM 12110 CD1 TRP A1503 18.698 13.805 -32.957 1.00 96.24 C -ATOM 12111 CD2 TRP A1503 18.194 11.898 -31.888 1.00 96.24 C -ATOM 12112 CE2 TRP A1503 19.074 12.631 -31.041 1.00 96.24 C -ATOM 12113 CE3 TRP A1503 17.701 10.669 -31.397 1.00 96.24 C -ATOM 12114 NE1 TRP A1503 19.361 13.779 -31.746 1.00 96.24 N -ATOM 12115 CH2 TRP A1503 18.941 10.936 -29.315 1.00 96.24 C -ATOM 12116 CZ2 TRP A1503 19.451 12.162 -29.779 1.00 96.24 C -ATOM 12117 CZ3 TRP A1503 18.067 10.193 -30.124 1.00 96.24 C -ATOM 12118 N LEU A1504 19.407 10.160 -35.421 1.00 95.93 N -ATOM 12119 CA LEU A1504 20.664 9.411 -35.280 1.00 95.93 C -ATOM 12120 C LEU A1504 21.440 9.214 -36.600 1.00 95.93 C -ATOM 12121 CB LEU A1504 20.417 8.118 -34.483 1.00 95.93 C -ATOM 12122 O LEU A1504 22.528 8.632 -36.612 1.00 95.93 O -ATOM 12123 CG LEU A1504 19.936 8.386 -33.039 1.00 95.93 C -ATOM 12124 CD1 LEU A1504 19.743 7.065 -32.305 1.00 95.93 C -ATOM 12125 CD2 LEU A1504 20.919 9.222 -32.211 1.00 95.93 C -ATOM 12126 N GLY A1505 20.929 9.738 -37.719 1.00 93.79 N -ATOM 12127 CA GLY A1505 21.564 9.635 -39.037 1.00 93.79 C -ATOM 12128 C GLY A1505 21.527 8.232 -39.655 1.00 93.79 C -ATOM 12129 O GLY A1505 22.361 7.921 -40.502 1.00 93.79 O -ATOM 12130 N CYS A1506 20.591 7.381 -39.234 1.00 94.79 N -ATOM 12131 CA CYS A1506 20.339 6.080 -39.852 1.00 94.79 C -ATOM 12132 C CYS A1506 19.580 6.267 -41.176 1.00 94.79 C -ATOM 12133 CB CYS A1506 19.551 5.184 -38.884 1.00 94.79 C -ATOM 12134 O CYS A1506 18.692 7.116 -41.286 1.00 94.79 O -ATOM 12135 SG CYS A1506 20.391 5.045 -37.279 1.00 94.79 S -ATOM 12136 N SER A1507 19.896 5.459 -42.188 1.00 93.28 N -ATOM 12137 CA SER A1507 19.119 5.426 -43.432 1.00 93.28 C -ATOM 12138 C SER A1507 17.824 4.626 -43.244 1.00 93.28 C -ATOM 12139 CB SER A1507 19.971 4.867 -44.577 1.00 93.28 C -ATOM 12140 O SER A1507 17.742 3.743 -42.388 1.00 93.28 O -ATOM 12141 OG SER A1507 20.252 3.506 -44.342 1.00 93.28 O -ATOM 12142 N ALA A1508 16.804 4.884 -44.070 1.00 91.49 N -ATOM 12143 CA ALA A1508 15.538 4.144 -44.002 1.00 91.49 C -ATOM 12144 C ALA A1508 15.718 2.629 -44.245 1.00 91.49 C -ATOM 12145 CB ALA A1508 14.558 4.767 -45.003 1.00 91.49 C -ATOM 12146 O ALA A1508 15.014 1.822 -43.651 1.00 91.49 O -ATOM 12147 N THR A1509 16.704 2.234 -45.059 1.00 92.90 N -ATOM 12148 CA THR A1509 17.082 0.827 -45.298 1.00 92.90 C -ATOM 12149 C THR A1509 17.832 0.181 -44.129 1.00 92.90 C -ATOM 12150 CB THR A1509 17.965 0.721 -46.549 1.00 92.90 C -ATOM 12151 O THR A1509 17.892 -1.042 -44.049 1.00 92.90 O -ATOM 12152 CG2 THR A1509 17.186 1.049 -47.822 1.00 92.90 C -ATOM 12153 OG1 THR A1509 19.031 1.645 -46.471 1.00 92.90 O -ATOM 12154 N SER A1510 18.395 0.991 -43.229 1.00 95.16 N -ATOM 12155 CA SER A1510 19.077 0.566 -41.998 1.00 95.16 C -ATOM 12156 C SER A1510 18.240 0.873 -40.746 1.00 95.16 C -ATOM 12157 CB SER A1510 20.485 1.175 -41.930 1.00 95.16 C -ATOM 12158 O SER A1510 18.765 0.947 -39.636 1.00 95.16 O -ATOM 12159 OG SER A1510 21.217 0.826 -43.096 1.00 95.16 O -ATOM 12160 N THR A1511 16.929 1.062 -40.922 1.00 95.42 N -ATOM 12161 CA THR A1511 15.957 1.319 -39.854 1.00 95.42 C -ATOM 12162 C THR A1511 15.010 0.130 -39.741 1.00 95.42 C -ATOM 12163 CB THR A1511 15.193 2.623 -40.121 1.00 95.42 C -ATOM 12164 O THR A1511 14.067 -0.006 -40.517 1.00 95.42 O -ATOM 12165 CG2 THR A1511 14.165 2.942 -39.033 1.00 95.42 C -ATOM 12166 OG1 THR A1511 16.106 3.694 -40.165 1.00 95.42 O -ATOM 12167 N PHE A1512 15.271 -0.741 -38.770 1.00 96.32 N -ATOM 12168 CA PHE A1512 14.472 -1.931 -38.498 1.00 96.32 C -ATOM 12169 C PHE A1512 13.612 -1.681 -37.261 1.00 96.32 C -ATOM 12170 CB PHE A1512 15.401 -3.136 -38.319 1.00 96.32 C -ATOM 12171 O PHE A1512 14.124 -1.613 -36.149 1.00 96.32 O -ATOM 12172 CG PHE A1512 16.290 -3.421 -39.512 1.00 96.32 C -ATOM 12173 CD1 PHE A1512 15.819 -4.229 -40.564 1.00 96.32 C -ATOM 12174 CD2 PHE A1512 17.598 -2.899 -39.559 1.00 96.32 C -ATOM 12175 CE1 PHE A1512 16.654 -4.516 -41.658 1.00 96.32 C -ATOM 12176 CE2 PHE A1512 18.432 -3.187 -40.652 1.00 96.32 C -ATOM 12177 CZ PHE A1512 17.959 -3.997 -41.701 1.00 96.32 C -ATOM 12178 N ASN A1513 12.307 -1.510 -37.441 1.00 96.24 N -ATOM 12179 CA ASN A1513 11.367 -1.238 -36.360 1.00 96.24 C -ATOM 12180 C ASN A1513 10.240 -2.270 -36.371 1.00 96.24 C -ATOM 12181 CB ASN A1513 10.862 0.197 -36.507 1.00 96.24 C -ATOM 12182 O ASN A1513 9.225 -2.093 -37.043 1.00 96.24 O -ATOM 12183 CG ASN A1513 9.889 0.523 -35.394 1.00 96.24 C -ATOM 12184 ND2 ASN A1513 8.691 0.920 -35.739 1.00 96.24 N -ATOM 12185 OD1 ASN A1513 10.211 0.440 -34.217 1.00 96.24 O -ATOM 12186 N PHE A1514 10.445 -3.361 -35.644 1.00 95.56 N -ATOM 12187 CA PHE A1514 9.502 -4.466 -35.551 1.00 95.56 C -ATOM 12188 C PHE A1514 8.385 -4.155 -34.547 1.00 95.56 C -ATOM 12189 CB PHE A1514 10.264 -5.746 -35.194 1.00 95.56 C -ATOM 12190 O PHE A1514 8.586 -3.452 -33.556 1.00 95.56 O -ATOM 12191 CG PHE A1514 11.368 -6.097 -36.175 1.00 95.56 C -ATOM 12192 CD1 PHE A1514 11.049 -6.687 -37.413 1.00 95.56 C -ATOM 12193 CD2 PHE A1514 12.711 -5.806 -35.868 1.00 95.56 C -ATOM 12194 CE1 PHE A1514 12.069 -7.007 -38.326 1.00 95.56 C -ATOM 12195 CE2 PHE A1514 13.730 -6.124 -36.783 1.00 95.56 C -ATOM 12196 CZ PHE A1514 13.411 -6.735 -38.008 1.00 95.56 C -ATOM 12197 N HIS A1515 7.195 -4.694 -34.795 1.00 94.27 N -ATOM 12198 CA HIS A1515 6.008 -4.514 -33.954 1.00 94.27 C -ATOM 12199 C HIS A1515 6.068 -5.384 -32.674 1.00 94.27 C -ATOM 12200 CB HIS A1515 4.810 -4.862 -34.842 1.00 94.27 C -ATOM 12201 O HIS A1515 6.716 -6.430 -32.714 1.00 94.27 O -ATOM 12202 CG HIS A1515 3.471 -4.486 -34.274 1.00 94.27 C -ATOM 12203 CD2 HIS A1515 2.905 -3.241 -34.266 1.00 94.27 C -ATOM 12204 ND1 HIS A1515 2.589 -5.338 -33.658 1.00 94.27 N -ATOM 12205 CE1 HIS A1515 1.529 -4.620 -33.247 1.00 94.27 C -ATOM 12206 NE2 HIS A1515 1.675 -3.338 -33.614 1.00 94.27 N -ATOM 12207 N PRO A1516 5.381 -5.046 -31.558 1.00 91.31 N -ATOM 12208 CA PRO A1516 5.441 -5.831 -30.314 1.00 91.31 C -ATOM 12209 C PRO A1516 5.042 -7.317 -30.414 1.00 91.31 C -ATOM 12210 CB PRO A1516 4.531 -5.096 -29.324 1.00 91.31 C -ATOM 12211 O PRO A1516 5.457 -8.115 -29.576 1.00 91.31 O -ATOM 12212 CG PRO A1516 4.635 -3.643 -29.773 1.00 91.31 C -ATOM 12213 CD PRO A1516 4.705 -3.778 -31.293 1.00 91.31 C -ATOM 12214 N ASN A1517 4.273 -7.716 -31.436 1.00 89.93 N -ATOM 12215 CA ASN A1517 3.951 -9.128 -31.702 1.00 89.93 C -ATOM 12216 C ASN A1517 5.100 -9.910 -32.374 1.00 89.93 C -ATOM 12217 CB ASN A1517 2.636 -9.243 -32.503 1.00 89.93 C -ATOM 12218 O ASN A1517 5.068 -11.138 -32.400 1.00 89.93 O -ATOM 12219 CG ASN A1517 2.719 -8.724 -33.928 1.00 89.93 C -ATOM 12220 ND2 ASN A1517 1.795 -9.082 -34.785 1.00 89.93 N -ATOM 12221 OD1 ASN A1517 3.566 -7.922 -34.274 1.00 89.93 O -ATOM 12222 N VAL A1518 6.120 -9.226 -32.900 1.00 91.12 N -ATOM 12223 CA VAL A1518 7.319 -9.837 -33.483 1.00 91.12 C -ATOM 12224 C VAL A1518 8.309 -10.123 -32.354 1.00 91.12 C -ATOM 12225 CB VAL A1518 7.929 -8.938 -34.576 1.00 91.12 C -ATOM 12226 O VAL A1518 9.182 -9.314 -32.042 1.00 91.12 O -ATOM 12227 CG1 VAL A1518 9.082 -9.653 -35.285 1.00 91.12 C -ATOM 12228 CG2 VAL A1518 6.915 -8.560 -35.665 1.00 91.12 C -ATOM 12229 N ARG A1519 8.156 -11.283 -31.708 1.00 90.64 N -ATOM 12230 CA ARG A1519 8.972 -11.704 -30.561 1.00 90.64 C -ATOM 12231 C ARG A1519 9.403 -13.169 -30.724 1.00 90.64 C -ATOM 12232 CB ARG A1519 8.151 -11.460 -29.285 1.00 90.64 C -ATOM 12233 O ARG A1519 8.564 -13.977 -31.112 1.00 90.64 O -ATOM 12234 CG ARG A1519 9.001 -11.449 -28.008 1.00 90.64 C -ATOM 12235 CD ARG A1519 8.115 -10.997 -26.842 1.00 90.64 C -ATOM 12236 NE ARG A1519 8.861 -10.882 -25.575 1.00 90.64 N -ATOM 12237 NH1 ARG A1519 8.207 -12.874 -24.604 1.00 90.64 N -ATOM 12238 NH2 ARG A1519 9.234 -11.321 -23.392 1.00 90.64 N -ATOM 12239 CZ ARG A1519 8.762 -11.696 -24.542 1.00 90.64 C -ATOM 12240 N PRO A1520 10.662 -13.551 -30.414 1.00 89.45 N -ATOM 12241 CA PRO A1520 11.136 -14.932 -30.588 1.00 89.45 C -ATOM 12242 C PRO A1520 10.366 -15.976 -29.768 1.00 89.45 C -ATOM 12243 CB PRO A1520 12.613 -14.918 -30.184 1.00 89.45 C -ATOM 12244 O PRO A1520 10.293 -17.129 -30.174 1.00 89.45 O -ATOM 12245 CG PRO A1520 13.034 -13.475 -30.437 1.00 89.45 C -ATOM 12246 CD PRO A1520 11.781 -12.685 -30.070 1.00 89.45 C -ATOM 12247 N VAL A1521 9.795 -15.561 -28.632 1.00 90.65 N -ATOM 12248 CA VAL A1521 8.815 -16.331 -27.858 1.00 90.65 C -ATOM 12249 C VAL A1521 7.515 -15.517 -27.820 1.00 90.65 C -ATOM 12250 CB VAL A1521 9.311 -16.640 -26.430 1.00 90.65 C -ATOM 12251 O VAL A1521 7.528 -14.416 -27.242 1.00 90.65 O -ATOM 12252 CG1 VAL A1521 8.334 -17.563 -25.698 1.00 90.65 C -ATOM 12253 CG2 VAL A1521 10.675 -17.331 -26.437 1.00 90.65 C -ATOM 12254 N PRO A1522 6.413 -16.015 -28.420 1.00 91.96 N -ATOM 12255 CA PRO A1522 5.081 -15.421 -28.316 1.00 91.96 C -ATOM 12256 C PRO A1522 4.690 -15.137 -26.864 1.00 91.96 C -ATOM 12257 CB PRO A1522 4.125 -16.437 -28.952 1.00 91.96 C -ATOM 12258 O PRO A1522 5.056 -15.893 -25.964 1.00 91.96 O -ATOM 12259 CG PRO A1522 5.005 -17.150 -29.976 1.00 91.96 C -ATOM 12260 CD PRO A1522 6.361 -17.193 -29.276 1.00 91.96 C -ATOM 12261 N LEU A1523 3.951 -14.051 -26.625 1.00 92.00 N -ATOM 12262 CA LEU A1523 3.560 -13.638 -25.277 1.00 92.00 C -ATOM 12263 C LEU A1523 2.038 -13.519 -25.140 1.00 92.00 C -ATOM 12264 CB LEU A1523 4.335 -12.365 -24.888 1.00 92.00 C -ATOM 12265 O LEU A1523 1.416 -12.670 -25.776 1.00 92.00 O -ATOM 12266 CG LEU A1523 4.125 -11.965 -23.411 1.00 92.00 C -ATOM 12267 CD1 LEU A1523 5.428 -11.465 -22.791 1.00 92.00 C -ATOM 12268 CD2 LEU A1523 3.091 -10.851 -23.265 1.00 92.00 C -ATOM 12269 N GLU A1524 1.445 -14.334 -24.267 1.00 93.58 N -ATOM 12270 CA GLU A1524 0.054 -14.169 -23.841 1.00 93.58 C -ATOM 12271 C GLU A1524 -0.023 -13.105 -22.736 1.00 93.58 C -ATOM 12272 CB GLU A1524 -0.563 -15.489 -23.349 1.00 93.58 C -ATOM 12273 O GLU A1524 0.387 -13.345 -21.596 1.00 93.58 O -ATOM 12274 CG GLU A1524 -0.655 -16.602 -24.403 1.00 93.58 C -ATOM 12275 CD GLU A1524 -1.626 -17.698 -23.931 1.00 93.58 C -ATOM 12276 OE1 GLU A1524 -2.712 -17.845 -24.534 1.00 93.58 O -ATOM 12277 OE2 GLU A1524 -1.345 -18.334 -22.888 1.00 93.58 O -ATOM 12278 N LEU A1525 -0.554 -11.923 -23.064 1.00 93.05 N -ATOM 12279 CA LEU A1525 -0.790 -10.842 -22.105 1.00 93.05 C -ATOM 12280 C LEU A1525 -2.240 -10.869 -21.599 1.00 93.05 C -ATOM 12281 CB LEU A1525 -0.407 -9.493 -22.744 1.00 93.05 C -ATOM 12282 O LEU A1525 -3.198 -10.979 -22.367 1.00 93.05 O -ATOM 12283 CG LEU A1525 -0.535 -8.271 -21.815 1.00 93.05 C -ATOM 12284 CD1 LEU A1525 0.393 -8.359 -20.601 1.00 93.05 C -ATOM 12285 CD2 LEU A1525 -0.182 -6.994 -22.574 1.00 93.05 C -ATOM 12286 N HIS A1526 -2.414 -10.733 -20.288 1.00 93.11 N -ATOM 12287 CA HIS A1526 -3.716 -10.638 -19.636 1.00 93.11 C -ATOM 12288 C HIS A1526 -3.734 -9.441 -18.685 1.00 93.11 C -ATOM 12289 CB HIS A1526 -4.006 -11.938 -18.877 1.00 93.11 C -ATOM 12290 O HIS A1526 -2.909 -9.362 -17.779 1.00 93.11 O -ATOM 12291 CG HIS A1526 -3.934 -13.198 -19.706 1.00 93.11 C -ATOM 12292 CD2 HIS A1526 -3.423 -14.393 -19.289 1.00 93.11 C -ATOM 12293 ND1 HIS A1526 -4.312 -13.358 -21.022 1.00 93.11 N -ATOM 12294 CE1 HIS A1526 -4.050 -14.628 -21.377 1.00 93.11 C -ATOM 12295 NE2 HIS A1526 -3.541 -15.307 -20.337 1.00 93.11 N -ATOM 12296 N ILE A1527 -4.695 -8.533 -18.856 1.00 93.07 N -ATOM 12297 CA ILE A1527 -4.849 -7.340 -18.014 1.00 93.07 C -ATOM 12298 C ILE A1527 -6.126 -7.497 -17.182 1.00 93.07 C -ATOM 12299 CB ILE A1527 -4.821 -6.049 -18.868 1.00 93.07 C -ATOM 12300 O ILE A1527 -7.200 -7.749 -17.729 1.00 93.07 O -ATOM 12301 CG1 ILE A1527 -3.521 -5.972 -19.711 1.00 93.07 C -ATOM 12302 CG2 ILE A1527 -4.947 -4.809 -17.959 1.00 93.07 C -ATOM 12303 CD1 ILE A1527 -3.499 -4.824 -20.723 1.00 93.07 C -ATOM 12304 N GLN A1528 -6.005 -7.381 -15.861 1.00 89.95 N -ATOM 12305 CA GLN A1528 -7.092 -7.505 -14.889 1.00 89.95 C -ATOM 12306 C GLN A1528 -7.267 -6.172 -14.152 1.00 89.95 C -ATOM 12307 CB GLN A1528 -6.807 -8.654 -13.902 1.00 89.95 C -ATOM 12308 O GLN A1528 -6.421 -5.786 -13.345 1.00 89.95 O -ATOM 12309 CG GLN A1528 -6.674 -10.023 -14.588 1.00 89.95 C -ATOM 12310 CD GLN A1528 -6.500 -11.181 -13.605 1.00 89.95 C -ATOM 12311 NE2 GLN A1528 -5.981 -12.306 -14.046 1.00 89.95 N -ATOM 12312 OE1 GLN A1528 -6.822 -11.131 -12.431 1.00 89.95 O -ATOM 12313 N GLY A1529 -8.363 -5.467 -14.440 1.00 86.70 N -ATOM 12314 CA GLY A1529 -8.721 -4.221 -13.761 1.00 86.70 C -ATOM 12315 C GLY A1529 -9.447 -4.480 -12.439 1.00 86.70 C -ATOM 12316 O GLY A1529 -10.368 -5.291 -12.384 1.00 86.70 O -ATOM 12317 N PHE A1530 -9.047 -3.773 -11.383 1.00 83.96 N -ATOM 12318 CA PHE A1530 -9.664 -3.822 -10.059 1.00 83.96 C -ATOM 12319 C PHE A1530 -10.292 -2.464 -9.723 1.00 83.96 C -ATOM 12320 CB PHE A1530 -8.626 -4.243 -9.003 1.00 83.96 C -ATOM 12321 O PHE A1530 -9.593 -1.453 -9.599 1.00 83.96 O -ATOM 12322 CG PHE A1530 -8.219 -5.709 -9.044 1.00 83.96 C -ATOM 12323 CD1 PHE A1530 -8.646 -6.595 -8.034 1.00 83.96 C -ATOM 12324 CD2 PHE A1530 -7.400 -6.192 -10.084 1.00 83.96 C -ATOM 12325 CE1 PHE A1530 -8.271 -7.951 -8.073 1.00 83.96 C -ATOM 12326 CE2 PHE A1530 -7.038 -7.549 -10.131 1.00 83.96 C -ATOM 12327 CZ PHE A1530 -7.474 -8.430 -9.128 1.00 83.96 C -ATOM 12328 N ASN A1531 -11.610 -2.449 -9.509 1.00 77.84 N -ATOM 12329 CA ASN A1531 -12.416 -1.246 -9.249 1.00 77.84 C -ATOM 12330 C ASN A1531 -12.323 -0.774 -7.780 1.00 77.84 C -ATOM 12331 CB ASN A1531 -13.848 -1.491 -9.781 1.00 77.84 C -ATOM 12332 O ASN A1531 -13.321 -0.472 -7.128 1.00 77.84 O -ATOM 12333 CG ASN A1531 -13.882 -1.644 -11.297 1.00 77.84 C -ATOM 12334 ND2 ASN A1531 -14.938 -2.182 -11.853 1.00 77.84 N -ATOM 12335 OD1 ASN A1531 -12.930 -1.319 -11.990 1.00 77.84 O -ATOM 12336 N ILE A1532 -11.106 -0.766 -7.226 1.00 76.28 N -ATOM 12337 CA ILE A1532 -10.795 -0.333 -5.859 1.00 76.28 C -ATOM 12338 C ILE A1532 -9.706 0.743 -5.930 1.00 76.28 C -ATOM 12339 CB ILE A1532 -10.386 -1.534 -4.968 1.00 76.28 C -ATOM 12340 O ILE A1532 -8.546 0.448 -6.213 1.00 76.28 O -ATOM 12341 CG1 ILE A1532 -11.514 -2.596 -4.919 1.00 76.28 C -ATOM 12342 CG2 ILE A1532 -10.027 -1.045 -3.551 1.00 76.28 C -ATOM 12343 CD1 ILE A1532 -11.248 -3.789 -3.991 1.00 76.28 C -ATOM 12344 N SER A1533 -10.071 1.991 -5.636 1.00 73.03 N -ATOM 12345 CA SER A1533 -9.146 3.136 -5.615 1.00 73.03 C -ATOM 12346 C SER A1533 -8.158 3.097 -4.440 1.00 73.03 C -ATOM 12347 CB SER A1533 -9.960 4.436 -5.570 1.00 73.03 C -ATOM 12348 O SER A1533 -7.025 3.544 -4.559 1.00 73.03 O -ATOM 12349 OG SER A1533 -10.902 4.400 -4.505 1.00 73.03 O -ATOM 12350 N HIS A1534 -8.557 2.536 -3.294 1.00 72.27 N -ATOM 12351 CA HIS A1534 -7.719 2.483 -2.093 1.00 72.27 C -ATOM 12352 C HIS A1534 -6.641 1.387 -2.184 1.00 72.27 C -ATOM 12353 CB HIS A1534 -8.628 2.308 -0.869 1.00 72.27 C -ATOM 12354 O HIS A1534 -6.925 0.211 -1.939 1.00 72.27 O -ATOM 12355 CG HIS A1534 -7.883 2.364 0.441 1.00 72.27 C -ATOM 12356 CD2 HIS A1534 -7.605 3.491 1.164 1.00 72.27 C -ATOM 12357 ND1 HIS A1534 -7.385 1.293 1.151 1.00 72.27 N -ATOM 12358 CE1 HIS A1534 -6.805 1.763 2.269 1.00 72.27 C -ATOM 12359 NE2 HIS A1534 -6.973 3.090 2.344 1.00 72.27 N -ATOM 12360 N THR A1535 -5.398 1.774 -2.478 1.00 79.59 N -ATOM 12361 CA THR A1535 -4.288 0.878 -2.847 1.00 79.59 C -ATOM 12362 C THR A1535 -4.052 -0.295 -1.893 1.00 79.59 C -ATOM 12363 CB THR A1535 -2.989 1.680 -3.010 1.00 79.59 C -ATOM 12364 O THR A1535 -4.009 -1.436 -2.344 1.00 79.59 O -ATOM 12365 CG2 THR A1535 -1.910 0.863 -3.713 1.00 79.59 C -ATOM 12366 OG1 THR A1535 -3.260 2.832 -3.769 1.00 79.59 O -ATOM 12367 N GLN A1536 -3.992 -0.089 -0.569 1.00 73.97 N -ATOM 12368 CA GLN A1536 -3.802 -1.204 0.378 1.00 73.97 C -ATOM 12369 C GLN A1536 -4.958 -2.219 0.331 1.00 73.97 C -ATOM 12370 CB GLN A1536 -3.634 -0.704 1.824 1.00 73.97 C -ATOM 12371 O GLN A1536 -4.751 -3.411 0.532 1.00 73.97 O -ATOM 12372 CG GLN A1536 -2.372 0.139 2.087 1.00 73.97 C -ATOM 12373 CD GLN A1536 -2.525 1.631 1.794 1.00 73.97 C -ATOM 12374 NE2 GLN A1536 -1.601 2.451 2.245 1.00 73.97 N -ATOM 12375 OE1 GLN A1536 -3.474 2.087 1.175 1.00 73.97 O -ATOM 12376 N THR A1537 -6.180 -1.767 0.030 1.00 69.97 N -ATOM 12377 CA THR A1537 -7.328 -2.667 -0.159 1.00 69.97 C -ATOM 12378 C THR A1537 -7.228 -3.402 -1.493 1.00 69.97 C -ATOM 12379 CB THR A1537 -8.657 -1.902 -0.084 1.00 69.97 C -ATOM 12380 O THR A1537 -7.510 -4.596 -1.547 1.00 69.97 O -ATOM 12381 CG2 THR A1537 -9.857 -2.829 -0.241 1.00 69.97 C -ATOM 12382 OG1 THR A1537 -8.779 -1.257 1.173 1.00 69.97 O -ATOM 12383 N ARG A1538 -6.797 -2.709 -2.556 1.00 82.86 N -ATOM 12384 CA ARG A1538 -6.595 -3.292 -3.885 1.00 82.86 C -ATOM 12385 C ARG A1538 -5.535 -4.399 -3.851 1.00 82.86 C -ATOM 12386 CB ARG A1538 -6.278 -2.163 -4.880 1.00 82.86 C -ATOM 12387 O ARG A1538 -5.839 -5.517 -4.260 1.00 82.86 O -ATOM 12388 CG ARG A1538 -6.151 -2.696 -6.311 1.00 82.86 C -ATOM 12389 CD ARG A1538 -6.056 -1.585 -7.363 1.00 82.86 C -ATOM 12390 NE ARG A1538 -4.865 -0.743 -7.169 1.00 82.86 N -ATOM 12391 NH1 ARG A1538 -5.841 1.314 -6.831 1.00 82.86 N -ATOM 12392 NH2 ARG A1538 -3.627 1.110 -6.984 1.00 82.86 N -ATOM 12393 CZ ARG A1538 -4.795 0.559 -6.991 1.00 82.86 C -ATOM 12394 N LEU A1539 -4.376 -4.149 -3.239 1.00 84.37 N -ATOM 12395 CA LEU A1539 -3.319 -5.146 -3.002 1.00 84.37 C -ATOM 12396 C LEU A1539 -3.850 -6.391 -2.262 1.00 84.37 C -ATOM 12397 CB LEU A1539 -2.179 -4.473 -2.206 1.00 84.37 C -ATOM 12398 O LEU A1539 -3.692 -7.514 -2.739 1.00 84.37 O -ATOM 12399 CG LEU A1539 -1.354 -3.463 -3.030 1.00 84.37 C -ATOM 12400 CD1 LEU A1539 -0.466 -2.627 -2.107 1.00 84.37 C -ATOM 12401 CD2 LEU A1539 -0.468 -4.169 -4.059 1.00 84.37 C -ATOM 12402 N LEU A1540 -4.582 -6.199 -1.157 1.00 78.51 N -ATOM 12403 CA LEU A1540 -5.206 -7.289 -0.385 1.00 78.51 C -ATOM 12404 C LEU A1540 -6.386 -7.978 -1.105 1.00 78.51 C -ATOM 12405 CB LEU A1540 -5.643 -6.748 0.991 1.00 78.51 C -ATOM 12406 O LEU A1540 -6.864 -9.019 -0.646 1.00 78.51 O -ATOM 12407 CG LEU A1540 -4.478 -6.356 1.923 1.00 78.51 C -ATOM 12408 CD1 LEU A1540 -5.021 -5.618 3.148 1.00 78.51 C -ATOM 12409 CD2 LEU A1540 -3.697 -7.572 2.420 1.00 78.51 C -ATOM 12410 N SER A1541 -6.877 -7.427 -2.219 1.00 77.93 N -ATOM 12411 CA SER A1541 -7.832 -8.093 -3.118 1.00 77.93 C -ATOM 12412 C SER A1541 -7.146 -8.845 -4.265 1.00 77.93 C -ATOM 12413 CB SER A1541 -8.897 -7.111 -3.621 1.00 77.93 C -ATOM 12414 O SER A1541 -7.683 -9.851 -4.718 1.00 77.93 O -ATOM 12415 OG SER A1541 -8.410 -6.217 -4.600 1.00 77.93 O -ATOM 12416 N MET A1542 -5.942 -8.422 -4.672 1.00 87.67 N -ATOM 12417 CA MET A1542 -5.110 -9.073 -5.695 1.00 87.67 C -ATOM 12418 C MET A1542 -4.349 -10.303 -5.171 1.00 87.67 C -ATOM 12419 CB MET A1542 -4.111 -8.053 -6.263 1.00 87.67 C -ATOM 12420 O MET A1542 -4.105 -11.227 -5.942 1.00 87.67 O -ATOM 12421 CG MET A1542 -4.770 -6.979 -7.135 1.00 87.67 C -ATOM 12422 SD MET A1542 -3.641 -5.621 -7.538 1.00 87.67 S -ATOM 12423 CE MET A1542 -4.639 -4.679 -8.722 1.00 87.67 C -ATOM 12424 N ALA A1543 -4.023 -10.367 -3.873 1.00 86.65 N -ATOM 12425 CA ALA A1543 -3.222 -11.451 -3.283 1.00 86.65 C -ATOM 12426 C ALA A1543 -3.735 -12.875 -3.606 1.00 86.65 C -ATOM 12427 CB ALA A1543 -3.150 -11.210 -1.769 1.00 86.65 C -ATOM 12428 O ALA A1543 -2.960 -13.731 -4.032 1.00 86.65 O -ATOM 12429 N LYS A1544 -5.052 -13.123 -3.499 1.00 83.37 N -ATOM 12430 CA LYS A1544 -5.661 -14.396 -3.934 1.00 83.37 C -ATOM 12431 C LYS A1544 -5.539 -14.594 -5.460 1.00 83.37 C -ATOM 12432 CB LYS A1544 -7.102 -14.554 -3.409 1.00 83.37 C -ATOM 12433 O LYS A1544 -4.957 -15.598 -5.868 1.00 83.37 O -ATOM 12434 CG LYS A1544 -7.165 -14.926 -1.920 1.00 83.37 C -ATOM 12435 CD LYS A1544 -8.614 -15.237 -1.513 1.00 83.37 C -ATOM 12436 CE LYS A1544 -8.683 -15.698 -0.054 1.00 83.37 C -ATOM 12437 NZ LYS A1544 -10.023 -16.237 0.288 1.00 83.37 N -ATOM 12438 N PRO A1545 -6.009 -13.669 -6.327 1.00 88.87 N -ATOM 12439 CA PRO A1545 -5.765 -13.702 -7.772 1.00 88.87 C -ATOM 12440 C PRO A1545 -4.329 -14.027 -8.210 1.00 88.87 C -ATOM 12441 CB PRO A1545 -6.199 -12.330 -8.293 1.00 88.87 C -ATOM 12442 O PRO A1545 -4.183 -14.726 -9.210 1.00 88.87 O -ATOM 12443 CG PRO A1545 -7.361 -11.983 -7.368 1.00 88.87 C -ATOM 12444 CD PRO A1545 -6.958 -12.605 -6.032 1.00 88.87 C -ATOM 12445 N VAL A1546 -3.281 -13.609 -7.485 1.00 93.38 N -ATOM 12446 CA VAL A1546 -1.887 -14.013 -7.779 1.00 93.38 C -ATOM 12447 C VAL A1546 -1.717 -15.534 -7.692 1.00 93.38 C -ATOM 12448 CB VAL A1546 -0.874 -13.292 -6.864 1.00 93.38 C -ATOM 12449 O VAL A1546 -1.191 -16.142 -8.626 1.00 93.38 O -ATOM 12450 CG1 VAL A1546 0.568 -13.779 -7.066 1.00 93.38 C -ATOM 12451 CG2 VAL A1546 -0.864 -11.782 -7.130 1.00 93.38 C -ATOM 12452 N TYR A1547 -2.218 -16.176 -6.631 1.00 91.69 N -ATOM 12453 CA TYR A1547 -2.186 -17.637 -6.498 1.00 91.69 C -ATOM 12454 C TYR A1547 -2.945 -18.328 -7.641 1.00 91.69 C -ATOM 12455 CB TYR A1547 -2.745 -18.062 -5.132 1.00 91.69 C -ATOM 12456 O TYR A1547 -2.419 -19.234 -8.287 1.00 91.69 O -ATOM 12457 CG TYR A1547 -2.572 -19.547 -4.870 1.00 91.69 C -ATOM 12458 CD1 TYR A1547 -3.607 -20.458 -5.164 1.00 91.69 C -ATOM 12459 CD2 TYR A1547 -1.343 -20.017 -4.373 1.00 91.69 C -ATOM 12460 CE1 TYR A1547 -3.404 -21.842 -4.978 1.00 91.69 C -ATOM 12461 CE2 TYR A1547 -1.136 -21.396 -4.194 1.00 91.69 C -ATOM 12462 OH TYR A1547 -1.940 -23.642 -4.343 1.00 91.69 O -ATOM 12463 CZ TYR A1547 -2.162 -22.312 -4.501 1.00 91.69 C -ATOM 12464 N HIS A1548 -4.154 -17.862 -7.963 1.00 87.75 N -ATOM 12465 CA HIS A1548 -4.958 -18.460 -9.037 1.00 87.75 C -ATOM 12466 C HIS A1548 -4.377 -18.194 -10.434 1.00 87.75 C -ATOM 12467 CB HIS A1548 -6.420 -18.014 -8.918 1.00 87.75 C -ATOM 12468 O HIS A1548 -4.528 -19.022 -11.332 1.00 87.75 O -ATOM 12469 CG HIS A1548 -6.959 -18.235 -7.528 1.00 87.75 C -ATOM 12470 CD2 HIS A1548 -7.239 -17.254 -6.623 1.00 87.75 C -ATOM 12471 ND1 HIS A1548 -7.096 -19.437 -6.870 1.00 87.75 N -ATOM 12472 CE1 HIS A1548 -7.426 -19.178 -5.593 1.00 87.75 C -ATOM 12473 NE2 HIS A1548 -7.499 -17.852 -5.387 1.00 87.75 N -ATOM 12474 N ALA A1549 -3.653 -17.089 -10.632 1.00 91.68 N -ATOM 12475 CA ALA A1549 -2.882 -16.850 -11.846 1.00 91.68 C -ATOM 12476 C ALA A1549 -1.729 -17.861 -11.981 1.00 91.68 C -ATOM 12477 CB ALA A1549 -2.405 -15.394 -11.866 1.00 91.68 C -ATOM 12478 O ALA A1549 -1.555 -18.422 -13.063 1.00 91.68 O -ATOM 12479 N ILE A1550 -1.012 -18.176 -10.892 1.00 94.45 N -ATOM 12480 CA ILE A1550 0.001 -19.246 -10.876 1.00 94.45 C -ATOM 12481 C ILE A1550 -0.635 -20.595 -11.242 1.00 94.45 C -ATOM 12482 CB ILE A1550 0.743 -19.316 -9.515 1.00 94.45 C -ATOM 12483 O ILE A1550 -0.167 -21.251 -12.174 1.00 94.45 O -ATOM 12484 CG1 ILE A1550 1.571 -18.040 -9.252 1.00 94.45 C -ATOM 12485 CG2 ILE A1550 1.677 -20.544 -9.473 1.00 94.45 C -ATOM 12486 CD1 ILE A1550 1.936 -17.813 -7.779 1.00 94.45 C -ATOM 12487 N THR A1551 -1.711 -21.014 -10.565 1.00 90.59 N -ATOM 12488 CA THR A1551 -2.304 -22.346 -10.792 1.00 90.59 C -ATOM 12489 C THR A1551 -2.961 -22.496 -12.165 1.00 90.59 C -ATOM 12490 CB THR A1551 -3.298 -22.753 -9.693 1.00 90.59 C -ATOM 12491 O THR A1551 -2.891 -23.577 -12.750 1.00 90.59 O -ATOM 12492 CG2 THR A1551 -2.670 -22.742 -8.302 1.00 90.59 C -ATOM 12493 OG1 THR A1551 -4.408 -21.896 -9.662 1.00 90.59 O -ATOM 12494 N LYS A1552 -3.538 -21.422 -12.718 1.00 88.61 N -ATOM 12495 CA LYS A1552 -4.164 -21.406 -14.049 1.00 88.61 C -ATOM 12496 C LYS A1552 -3.152 -21.304 -15.194 1.00 88.61 C -ATOM 12497 CB LYS A1552 -5.179 -20.255 -14.076 1.00 88.61 C -ATOM 12498 O LYS A1552 -3.275 -22.036 -16.170 1.00 88.61 O -ATOM 12499 CG LYS A1552 -5.940 -20.111 -15.400 1.00 88.61 C -ATOM 12500 CD LYS A1552 -6.870 -18.893 -15.319 1.00 88.61 C -ATOM 12501 CE LYS A1552 -7.390 -18.523 -16.713 1.00 88.61 C -ATOM 12502 NZ LYS A1552 -7.416 -17.051 -16.891 1.00 88.61 N -ATOM 12503 N HIS A1553 -2.181 -20.391 -15.105 1.00 91.88 N -ATOM 12504 CA HIS A1553 -1.311 -20.038 -16.235 1.00 91.88 C -ATOM 12505 C HIS A1553 0.075 -20.701 -16.188 1.00 91.88 C -ATOM 12506 CB HIS A1553 -1.212 -18.507 -16.346 1.00 91.88 C -ATOM 12507 O HIS A1553 0.673 -20.912 -17.244 1.00 91.88 O -ATOM 12508 CG HIS A1553 -2.511 -17.856 -16.754 1.00 91.88 C -ATOM 12509 CD2 HIS A1553 -3.456 -17.324 -15.918 1.00 91.88 C -ATOM 12510 ND1 HIS A1553 -2.988 -17.719 -18.037 1.00 91.88 N -ATOM 12511 CE1 HIS A1553 -4.192 -17.137 -17.972 1.00 91.88 C -ATOM 12512 NE2 HIS A1553 -4.535 -16.874 -16.697 1.00 91.88 N -ATOM 12513 N SER A1554 0.594 -21.056 -15.004 1.00 92.10 N -ATOM 12514 CA SER A1554 1.951 -21.608 -14.841 1.00 92.10 C -ATOM 12515 C SER A1554 2.083 -22.623 -13.685 1.00 92.10 C -ATOM 12516 CB SER A1554 2.925 -20.439 -14.684 1.00 92.10 C -ATOM 12517 O SER A1554 2.990 -22.502 -12.859 1.00 92.10 O -ATOM 12518 OG SER A1554 4.253 -20.841 -14.947 1.00 92.10 O -ATOM 12519 N PRO A1555 1.226 -23.664 -13.602 1.00 91.15 N -ATOM 12520 CA PRO A1555 1.111 -24.512 -12.409 1.00 91.15 C -ATOM 12521 C PRO A1555 2.381 -25.280 -12.019 1.00 91.15 C -ATOM 12522 CB PRO A1555 -0.034 -25.489 -12.704 1.00 91.15 C -ATOM 12523 O PRO A1555 2.517 -25.621 -10.844 1.00 91.15 O -ATOM 12524 CG PRO A1555 -0.154 -25.483 -14.228 1.00 91.15 C -ATOM 12525 CD PRO A1555 0.228 -24.052 -14.587 1.00 91.15 C -ATOM 12526 N LYS A1556 3.285 -25.549 -12.976 1.00 91.51 N -ATOM 12527 CA LYS A1556 4.558 -26.285 -12.794 1.00 91.51 C -ATOM 12528 C LYS A1556 5.791 -25.602 -13.420 1.00 91.51 C -ATOM 12529 CB LYS A1556 4.430 -27.722 -13.344 1.00 91.51 C -ATOM 12530 O LYS A1556 6.856 -26.206 -13.459 1.00 91.51 O -ATOM 12531 CG LYS A1556 3.379 -28.580 -12.625 1.00 91.51 C -ATOM 12532 CD LYS A1556 3.545 -30.065 -12.990 1.00 91.51 C -ATOM 12533 CE LYS A1556 2.557 -30.917 -12.181 1.00 91.51 C -ATOM 12534 NZ LYS A1556 2.899 -32.363 -12.210 1.00 91.51 N -ATOM 12535 N LYS A1557 5.654 -24.389 -13.968 1.00 93.78 N -ATOM 12536 CA LYS A1557 6.753 -23.639 -14.613 1.00 93.78 C -ATOM 12537 C LYS A1557 7.103 -22.385 -13.783 1.00 93.78 C -ATOM 12538 CB LYS A1557 6.393 -23.268 -16.063 1.00 93.78 C -ATOM 12539 O LYS A1557 6.216 -21.911 -13.065 1.00 93.78 O -ATOM 12540 CG LYS A1557 6.321 -24.408 -17.102 1.00 93.78 C -ATOM 12541 CD LYS A1557 5.993 -23.747 -18.454 1.00 93.78 C -ATOM 12542 CE LYS A1557 5.897 -24.612 -19.717 1.00 93.78 C -ATOM 12543 NZ LYS A1557 5.854 -23.738 -20.922 1.00 93.78 N -ATOM 12544 N PRO A1558 8.336 -21.840 -13.872 1.00 96.36 N -ATOM 12545 CA PRO A1558 8.796 -20.744 -13.016 1.00 96.36 C -ATOM 12546 C PRO A1558 7.971 -19.458 -13.154 1.00 96.36 C -ATOM 12547 CB PRO A1558 10.268 -20.499 -13.373 1.00 96.36 C -ATOM 12548 O PRO A1558 7.557 -19.099 -14.262 1.00 96.36 O -ATOM 12549 CG PRO A1558 10.714 -21.825 -13.979 1.00 96.36 C -ATOM 12550 CD PRO A1558 9.450 -22.304 -14.688 1.00 96.36 C -ATOM 12551 N VAL A1559 7.769 -18.755 -12.035 1.00 98.03 N -ATOM 12552 CA VAL A1559 6.966 -17.527 -11.939 1.00 98.03 C -ATOM 12553 C VAL A1559 7.718 -16.414 -11.208 1.00 98.03 C -ATOM 12554 CB VAL A1559 5.611 -17.769 -11.238 1.00 98.03 C -ATOM 12555 O VAL A1559 8.220 -16.626 -10.105 1.00 98.03 O -ATOM 12556 CG1 VAL A1559 4.704 -16.539 -11.390 1.00 98.03 C -ATOM 12557 CG2 VAL A1559 4.880 -18.995 -11.803 1.00 98.03 C -ATOM 12558 N ILE A1560 7.723 -15.211 -11.787 1.00 98.13 N -ATOM 12559 CA ILE A1560 8.123 -13.971 -11.104 1.00 98.13 C -ATOM 12560 C ILE A1560 6.866 -13.160 -10.771 1.00 98.13 C -ATOM 12561 CB ILE A1560 9.152 -13.180 -11.946 1.00 98.13 C -ATOM 12562 O ILE A1560 5.988 -13.001 -11.618 1.00 98.13 O -ATOM 12563 CG1 ILE A1560 10.514 -13.914 -11.943 1.00 98.13 C -ATOM 12564 CG2 ILE A1560 9.350 -11.745 -11.420 1.00 98.13 C -ATOM 12565 CD1 ILE A1560 11.441 -13.496 -13.093 1.00 98.13 C -ATOM 12566 N VAL A1561 6.781 -12.629 -9.550 1.00 98.17 N -ATOM 12567 CA VAL A1561 5.706 -11.723 -9.112 1.00 98.17 C -ATOM 12568 C VAL A1561 6.312 -10.371 -8.737 1.00 98.17 C -ATOM 12569 CB VAL A1561 4.900 -12.319 -7.938 1.00 98.17 C -ATOM 12570 O VAL A1561 6.961 -10.263 -7.701 1.00 98.17 O -ATOM 12571 CG1 VAL A1561 3.700 -11.428 -7.586 1.00 98.17 C -ATOM 12572 CG2 VAL A1561 4.375 -13.729 -8.248 1.00 98.17 C -ATOM 12573 N PHE A1562 6.113 -9.341 -9.558 1.00 98.03 N -ATOM 12574 CA PHE A1562 6.535 -7.973 -9.249 1.00 98.03 C -ATOM 12575 C PHE A1562 5.511 -7.270 -8.350 1.00 98.03 C -ATOM 12576 CB PHE A1562 6.798 -7.175 -10.532 1.00 98.03 C -ATOM 12577 O PHE A1562 4.305 -7.386 -8.575 1.00 98.03 O -ATOM 12578 CG PHE A1562 8.046 -7.605 -11.282 1.00 98.03 C -ATOM 12579 CD1 PHE A1562 9.320 -7.288 -10.771 1.00 98.03 C -ATOM 12580 CD2 PHE A1562 7.938 -8.302 -12.500 1.00 98.03 C -ATOM 12581 CE1 PHE A1562 10.477 -7.667 -11.475 1.00 98.03 C -ATOM 12582 CE2 PHE A1562 9.096 -8.674 -13.209 1.00 98.03 C -ATOM 12583 CZ PHE A1562 10.367 -8.353 -12.697 1.00 98.03 C -ATOM 12584 N VAL A1563 5.987 -6.530 -7.342 1.00 96.17 N -ATOM 12585 CA VAL A1563 5.146 -5.825 -6.353 1.00 96.17 C -ATOM 12586 C VAL A1563 5.647 -4.394 -6.064 1.00 96.17 C -ATOM 12587 CB VAL A1563 5.031 -6.628 -5.039 1.00 96.17 C -ATOM 12588 O VAL A1563 6.837 -4.116 -6.252 1.00 96.17 O -ATOM 12589 CG1 VAL A1563 4.479 -8.045 -5.236 1.00 96.17 C -ATOM 12590 CG2 VAL A1563 6.368 -6.767 -4.313 1.00 96.17 C -ATOM 12591 N PRO A1564 4.802 -3.478 -5.537 1.00 92.83 N -ATOM 12592 CA PRO A1564 5.137 -2.049 -5.491 1.00 92.83 C -ATOM 12593 C PRO A1564 6.124 -1.620 -4.401 1.00 92.83 C -ATOM 12594 CB PRO A1564 3.808 -1.306 -5.315 1.00 92.83 C -ATOM 12595 O PRO A1564 6.536 -0.462 -4.376 1.00 92.83 O -ATOM 12596 CG PRO A1564 2.716 -2.331 -5.616 1.00 92.83 C -ATOM 12597 CD PRO A1564 3.385 -3.645 -5.228 1.00 92.83 C -ATOM 12598 N SER A1565 6.466 -2.498 -3.452 1.00 86.88 N -ATOM 12599 CA SER A1565 7.382 -2.163 -2.355 1.00 86.88 C -ATOM 12600 C SER A1565 8.086 -3.382 -1.766 1.00 86.88 C -ATOM 12601 CB SER A1565 6.635 -1.429 -1.229 1.00 86.88 C -ATOM 12602 O SER A1565 7.526 -4.480 -1.726 1.00 86.88 O -ATOM 12603 OG SER A1565 5.729 -2.287 -0.554 1.00 86.88 O -ATOM 12604 N ARG A1566 9.268 -3.148 -1.185 1.00 84.89 N -ATOM 12605 CA ARG A1566 10.028 -4.113 -0.381 1.00 84.89 C -ATOM 12606 C ARG A1566 9.191 -4.852 0.668 1.00 84.89 C -ATOM 12607 CB ARG A1566 11.224 -3.362 0.233 1.00 84.89 C -ATOM 12608 O ARG A1566 9.274 -6.072 0.748 1.00 84.89 O -ATOM 12609 CG ARG A1566 11.868 -4.084 1.420 1.00 84.89 C -ATOM 12610 CD ARG A1566 13.328 -3.677 1.618 1.00 84.89 C -ATOM 12611 NE ARG A1566 13.990 -4.612 2.544 1.00 84.89 N -ATOM 12612 NH1 ARG A1566 14.003 -3.340 4.465 1.00 84.89 N -ATOM 12613 NH2 ARG A1566 14.989 -5.334 4.443 1.00 84.89 N -ATOM 12614 CZ ARG A1566 14.320 -4.415 3.806 1.00 84.89 C -ATOM 12615 N LYS A1567 8.353 -4.159 1.451 1.00 85.19 N -ATOM 12616 CA LYS A1567 7.498 -4.820 2.460 1.00 85.19 C -ATOM 12617 C LYS A1567 6.509 -5.799 1.812 1.00 85.19 C -ATOM 12618 CB LYS A1567 6.782 -3.767 3.330 1.00 85.19 C -ATOM 12619 O LYS A1567 6.244 -6.861 2.373 1.00 85.19 O -ATOM 12620 CG LYS A1567 5.994 -4.411 4.488 1.00 85.19 C -ATOM 12621 CD LYS A1567 5.313 -3.372 5.393 1.00 85.19 C -ATOM 12622 CE LYS A1567 4.521 -4.085 6.501 1.00 85.19 C -ATOM 12623 NZ LYS A1567 3.802 -3.136 7.392 1.00 85.19 N -ATOM 12624 N GLN A1568 5.993 -5.461 0.629 1.00 89.40 N -ATOM 12625 CA GLN A1568 5.021 -6.289 -0.077 1.00 89.40 C -ATOM 12626 C GLN A1568 5.636 -7.578 -0.646 1.00 89.40 C -ATOM 12627 CB GLN A1568 4.301 -5.443 -1.147 1.00 89.40 C -ATOM 12628 O GLN A1568 4.889 -8.535 -0.836 1.00 89.40 O -ATOM 12629 CG GLN A1568 3.025 -6.102 -1.706 1.00 89.40 C -ATOM 12630 CD GLN A1568 1.993 -6.425 -0.624 1.00 89.40 C -ATOM 12631 NE2 GLN A1568 1.424 -7.611 -0.615 1.00 89.40 N -ATOM 12632 OE1 GLN A1568 1.717 -5.617 0.247 1.00 89.40 O -ATOM 12633 N THR A1569 6.957 -7.673 -0.867 1.00 93.40 N -ATOM 12634 CA THR A1569 7.557 -8.925 -1.381 1.00 93.40 C -ATOM 12635 C THR A1569 7.381 -10.061 -0.376 1.00 93.40 C -ATOM 12636 CB THR A1569 9.040 -8.811 -1.781 1.00 93.40 C -ATOM 12637 O THR A1569 6.845 -11.115 -0.713 1.00 93.40 O -ATOM 12638 CG2 THR A1569 9.346 -7.656 -2.725 1.00 93.40 C -ATOM 12639 OG1 THR A1569 9.880 -8.662 -0.664 1.00 93.40 O -ATOM 12640 N ARG A1570 7.731 -9.796 0.888 1.00 91.54 N -ATOM 12641 CA ARG A1570 7.592 -10.735 2.004 1.00 91.54 C -ATOM 12642 C ARG A1570 6.128 -11.054 2.307 1.00 91.54 C -ATOM 12643 CB ARG A1570 8.320 -10.160 3.227 1.00 91.54 C -ATOM 12644 O ARG A1570 5.801 -12.217 2.503 1.00 91.54 O -ATOM 12645 CG ARG A1570 8.498 -11.217 4.326 1.00 91.54 C -ATOM 12646 CD ARG A1570 9.132 -10.607 5.578 1.00 91.54 C -ATOM 12647 NE ARG A1570 8.154 -9.811 6.350 1.00 91.54 N -ATOM 12648 NH1 ARG A1570 9.401 -9.657 8.266 1.00 91.54 N -ATOM 12649 NH2 ARG A1570 7.331 -8.812 8.223 1.00 91.54 N -ATOM 12650 CZ ARG A1570 8.304 -9.423 7.603 1.00 91.54 C -ATOM 12651 N LEU A1571 5.249 -10.045 2.321 1.00 89.33 N -ATOM 12652 CA LEU A1571 3.812 -10.259 2.552 1.00 89.33 C -ATOM 12653 C LEU A1571 3.196 -11.149 1.467 1.00 89.33 C -ATOM 12654 CB LEU A1571 3.062 -8.918 2.645 1.00 89.33 C -ATOM 12655 O LEU A1571 2.579 -12.151 1.796 1.00 89.33 O -ATOM 12656 CG LEU A1571 3.392 -8.066 3.883 1.00 89.33 C -ATOM 12657 CD1 LEU A1571 2.639 -6.737 3.798 1.00 89.33 C -ATOM 12658 CD2 LEU A1571 3.011 -8.746 5.200 1.00 89.33 C -ATOM 12659 N THR A1572 3.448 -10.861 0.188 1.00 93.64 N -ATOM 12660 CA THR A1572 2.888 -11.656 -0.921 1.00 93.64 C -ATOM 12661 C THR A1572 3.476 -13.069 -0.961 1.00 93.64 C -ATOM 12662 CB THR A1572 3.106 -10.977 -2.281 1.00 93.64 C -ATOM 12663 O THR A1572 2.767 -14.013 -1.294 1.00 93.64 O -ATOM 12664 CG2 THR A1572 2.186 -11.506 -3.378 1.00 93.64 C -ATOM 12665 OG1 THR A1572 2.880 -9.590 -2.190 1.00 93.64 O -ATOM 12666 N ALA A1573 4.750 -13.250 -0.586 1.00 94.22 N -ATOM 12667 CA ALA A1573 5.345 -14.579 -0.442 1.00 94.22 C -ATOM 12668 C ALA A1573 4.645 -15.405 0.656 1.00 94.22 C -ATOM 12669 CB ALA A1573 6.848 -14.426 -0.176 1.00 94.22 C -ATOM 12670 O ALA A1573 4.378 -16.588 0.449 1.00 94.22 O -ATOM 12671 N ILE A1574 4.292 -14.776 1.784 1.00 90.79 N -ATOM 12672 CA ILE A1574 3.481 -15.396 2.842 1.00 90.79 C -ATOM 12673 C ILE A1574 2.057 -15.669 2.331 1.00 90.79 C -ATOM 12674 CB ILE A1574 3.516 -14.544 4.134 1.00 90.79 C -ATOM 12675 O ILE A1574 1.620 -16.810 2.397 1.00 90.79 O -ATOM 12676 CG1 ILE A1574 4.944 -14.530 4.735 1.00 90.79 C -ATOM 12677 CG2 ILE A1574 2.516 -15.076 5.179 1.00 90.79 C -ATOM 12678 CD1 ILE A1574 5.169 -13.413 5.763 1.00 90.79 C -ATOM 12679 N ASP A1575 1.362 -14.689 1.742 1.00 87.24 N -ATOM 12680 CA ASP A1575 -0.009 -14.844 1.222 1.00 87.24 C -ATOM 12681 C ASP A1575 -0.129 -15.987 0.195 1.00 87.24 C -ATOM 12682 CB ASP A1575 -0.488 -13.539 0.556 1.00 87.24 C -ATOM 12683 O ASP A1575 -1.110 -16.737 0.209 1.00 87.24 O -ATOM 12684 CG ASP A1575 -0.783 -12.380 1.516 1.00 87.24 C -ATOM 12685 OD1 ASP A1575 -1.300 -12.649 2.623 1.00 87.24 O -ATOM 12686 OD2 ASP A1575 -0.565 -11.219 1.094 1.00 87.24 O -ATOM 12687 N ILE A1576 0.880 -16.163 -0.669 1.00 92.09 N -ATOM 12688 CA ILE A1576 0.974 -17.284 -1.617 1.00 92.09 C -ATOM 12689 C ILE A1576 1.043 -18.620 -0.870 1.00 92.09 C -ATOM 12690 CB ILE A1576 2.175 -17.080 -2.579 1.00 92.09 C -ATOM 12691 O ILE A1576 0.322 -19.546 -1.235 1.00 92.09 O -ATOM 12692 CG1 ILE A1576 1.818 -15.996 -3.625 1.00 92.09 C -ATOM 12693 CG2 ILE A1576 2.599 -18.376 -3.304 1.00 92.09 C -ATOM 12694 CD1 ILE A1576 3.025 -15.477 -4.419 1.00 92.09 C -ATOM 12695 N LEU A1577 1.868 -18.735 0.175 1.00 90.94 N -ATOM 12696 CA LEU A1577 2.024 -19.967 0.959 1.00 90.94 C -ATOM 12697 C LEU A1577 0.804 -20.273 1.833 1.00 90.94 C -ATOM 12698 CB LEU A1577 3.299 -19.861 1.810 1.00 90.94 C -ATOM 12699 O LEU A1577 0.351 -21.415 1.869 1.00 90.94 O -ATOM 12700 CG LEU A1577 4.590 -19.907 0.979 1.00 90.94 C -ATOM 12701 CD1 LEU A1577 5.792 -19.728 1.899 1.00 90.94 C -ATOM 12702 CD2 LEU A1577 4.724 -21.235 0.232 1.00 90.94 C -ATOM 12703 N THR A1578 0.232 -19.254 2.465 1.00 84.89 N -ATOM 12704 CA THR A1578 -1.001 -19.313 3.255 1.00 84.89 C -ATOM 12705 C THR A1578 -2.187 -19.753 2.388 1.00 84.89 C -ATOM 12706 CB THR A1578 -1.214 -17.927 3.886 1.00 84.89 C -ATOM 12707 O THR A1578 -2.902 -20.695 2.729 1.00 84.89 O -ATOM 12708 CG2 THR A1578 -2.459 -17.795 4.743 1.00 84.89 C -ATOM 12709 OG1 THR A1578 -0.138 -17.662 4.753 1.00 84.89 O -ATOM 12710 N THR A1579 -2.337 -19.179 1.188 1.00 83.29 N -ATOM 12711 CA THR A1579 -3.343 -19.632 0.206 1.00 83.29 C -ATOM 12712 C THR A1579 -3.053 -21.056 -0.286 1.00 83.29 C -ATOM 12713 CB THR A1579 -3.439 -18.662 -0.985 1.00 83.29 C -ATOM 12714 O THR A1579 -3.976 -21.841 -0.489 1.00 83.29 O -ATOM 12715 CG2 THR A1579 -4.614 -18.978 -1.911 1.00 83.29 C -ATOM 12716 OG1 THR A1579 -3.660 -17.347 -0.527 1.00 83.29 O -ATOM 12717 N CYS A1580 -1.779 -21.434 -0.415 1.00 87.00 N -ATOM 12718 CA CYS A1580 -1.377 -22.780 -0.818 1.00 87.00 C -ATOM 12719 C CYS A1580 -1.654 -23.860 0.239 1.00 87.00 C -ATOM 12720 CB CYS A1580 0.114 -22.743 -1.154 1.00 87.00 C -ATOM 12721 O CYS A1580 -1.931 -25.005 -0.114 1.00 87.00 O -ATOM 12722 SG CYS A1580 0.479 -24.118 -2.249 1.00 87.00 S -ATOM 12723 N ALA A1581 -1.589 -23.505 1.525 1.00 83.72 N -ATOM 12724 CA ALA A1581 -2.003 -24.375 2.620 1.00 83.72 C -ATOM 12725 C ALA A1581 -3.528 -24.579 2.620 1.00 83.72 C -ATOM 12726 CB ALA A1581 -1.495 -23.774 3.937 1.00 83.72 C -ATOM 12727 O ALA A1581 -3.992 -25.697 2.834 1.00 83.72 O -ATOM 12728 N ALA A1582 -4.301 -23.537 2.295 1.00 76.32 N -ATOM 12729 CA ALA A1582 -5.755 -23.627 2.145 1.00 76.32 C -ATOM 12730 C ALA A1582 -6.203 -24.471 0.927 1.00 76.32 C -ATOM 12731 CB ALA A1582 -6.318 -22.204 2.101 1.00 76.32 C -ATOM 12732 O ALA A1582 -7.261 -25.092 0.983 1.00 76.32 O -ATOM 12733 N ASP A1583 -5.391 -24.558 -0.136 1.00 76.78 N -ATOM 12734 CA ASP A1583 -5.576 -25.501 -1.263 1.00 76.78 C -ATOM 12735 C ASP A1583 -5.090 -26.935 -0.929 1.00 76.78 C -ATOM 12736 CB ASP A1583 -4.893 -24.928 -2.527 1.00 76.78 C -ATOM 12737 O ASP A1583 -5.062 -27.813 -1.788 1.00 76.78 O -ATOM 12738 CG ASP A1583 -5.362 -25.550 -3.858 1.00 76.78 C -ATOM 12739 OD1 ASP A1583 -6.579 -25.811 -3.996 1.00 76.78 O -ATOM 12740 OD2 ASP A1583 -4.517 -25.682 -4.781 1.00 76.78 O -ATOM 12741 N ILE A1584 -4.667 -27.187 0.321 1.00 79.97 N -ATOM 12742 CA ILE A1584 -4.159 -28.468 0.864 1.00 79.97 C -ATOM 12743 C ILE A1584 -2.827 -28.935 0.212 1.00 79.97 C -ATOM 12744 CB ILE A1584 -5.312 -29.520 0.935 1.00 79.97 C -ATOM 12745 O ILE A1584 -2.159 -29.846 0.701 1.00 79.97 O -ATOM 12746 CG1 ILE A1584 -6.558 -28.928 1.657 1.00 79.97 C -ATOM 12747 CG2 ILE A1584 -4.882 -30.816 1.651 1.00 79.97 C -ATOM 12748 CD1 ILE A1584 -7.797 -29.835 1.702 1.00 79.97 C -ATOM 12749 N GLN A1585 -2.340 -28.249 -0.826 1.00 79.42 N -ATOM 12750 CA GLN A1585 -1.109 -28.561 -1.564 1.00 79.42 C -ATOM 12751 C GLN A1585 0.139 -27.881 -0.971 1.00 79.42 C -ATOM 12752 CB GLN A1585 -1.299 -28.239 -3.057 1.00 79.42 C -ATOM 12753 O GLN A1585 0.817 -27.093 -1.638 1.00 79.42 O -ATOM 12754 CG GLN A1585 -2.357 -29.137 -3.707 1.00 79.42 C -ATOM 12755 CD GLN A1585 -2.526 -28.887 -5.201 1.00 79.42 C -ATOM 12756 NE2 GLN A1585 -3.662 -29.256 -5.745 1.00 79.42 N -ATOM 12757 OE1 GLN A1585 -1.658 -28.390 -5.911 1.00 79.42 O -ATOM 12758 N ARG A1586 0.473 -28.181 0.290 1.00 79.85 N -ATOM 12759 CA ARG A1586 1.705 -27.677 0.932 1.00 79.85 C -ATOM 12760 C ARG A1586 2.959 -28.044 0.112 1.00 79.85 C -ATOM 12761 CB ARG A1586 1.777 -28.180 2.386 1.00 79.85 C -ATOM 12762 O ARG A1586 3.019 -29.105 -0.497 1.00 79.85 O -ATOM 12763 CG ARG A1586 2.980 -27.589 3.140 1.00 79.85 C -ATOM 12764 CD ARG A1586 2.968 -27.933 4.630 1.00 79.85 C -ATOM 12765 NE ARG A1586 4.173 -27.391 5.284 1.00 79.85 N -ATOM 12766 NH1 ARG A1586 3.585 -27.799 7.468 1.00 79.85 N -ATOM 12767 NH2 ARG A1586 5.577 -26.901 6.994 1.00 79.85 N -ATOM 12768 CZ ARG A1586 4.436 -27.368 6.577 1.00 79.85 C -ATOM 12769 N GLN A1587 3.963 -27.159 0.106 1.00 83.84 N -ATOM 12770 CA GLN A1587 5.276 -27.343 -0.546 1.00 83.84 C -ATOM 12771 C GLN A1587 5.286 -27.540 -2.082 1.00 83.84 C -ATOM 12772 CB GLN A1587 6.108 -28.406 0.216 1.00 83.84 C -ATOM 12773 O GLN A1587 6.362 -27.691 -2.649 1.00 83.84 O -ATOM 12774 CG GLN A1587 6.863 -27.775 1.397 1.00 83.84 C -ATOM 12775 CD GLN A1587 7.522 -28.772 2.345 1.00 83.84 C -ATOM 12776 NE2 GLN A1587 8.586 -28.362 3.001 1.00 83.84 N -ATOM 12777 OE1 GLN A1587 7.053 -29.881 2.541 1.00 83.84 O -ATOM 12778 N ARG A1588 4.152 -27.424 -2.795 1.00 89.44 N -ATOM 12779 CA ARG A1588 4.041 -27.641 -4.264 1.00 89.44 C -ATOM 12780 C ARG A1588 4.976 -26.827 -5.180 1.00 89.44 C -ATOM 12781 CB ARG A1588 2.591 -27.383 -4.707 1.00 89.44 C -ATOM 12782 O ARG A1588 4.995 -27.078 -6.383 1.00 89.44 O -ATOM 12783 CG ARG A1588 2.230 -25.889 -4.607 1.00 89.44 C -ATOM 12784 CD ARG A1588 0.879 -25.562 -5.239 1.00 89.44 C -ATOM 12785 NE ARG A1588 0.959 -25.608 -6.707 1.00 89.44 N -ATOM 12786 NH1 ARG A1588 -1.303 -25.613 -7.088 1.00 89.44 N -ATOM 12787 NH2 ARG A1588 0.126 -25.672 -8.816 1.00 89.44 N -ATOM 12788 CZ ARG A1588 -0.073 -25.634 -7.525 1.00 89.44 C -ATOM 12789 N PHE A1589 5.644 -25.799 -4.657 1.00 93.82 N -ATOM 12790 CA PHE A1589 6.554 -24.921 -5.399 1.00 93.82 C -ATOM 12791 C PHE A1589 8.035 -25.280 -5.187 1.00 93.82 C -ATOM 12792 CB PHE A1589 6.259 -23.457 -5.025 1.00 93.82 C -ATOM 12793 O PHE A1589 8.899 -24.666 -5.813 1.00 93.82 O -ATOM 12794 CG PHE A1589 4.842 -22.981 -5.305 1.00 93.82 C -ATOM 12795 CD1 PHE A1589 4.268 -23.158 -6.580 1.00 93.82 C -ATOM 12796 CD2 PHE A1589 4.098 -22.342 -4.295 1.00 93.82 C -ATOM 12797 CE1 PHE A1589 2.961 -22.706 -6.840 1.00 93.82 C -ATOM 12798 CE2 PHE A1589 2.793 -21.884 -4.556 1.00 93.82 C -ATOM 12799 CZ PHE A1589 2.224 -22.064 -5.830 1.00 93.82 C -ATOM 12800 N LEU A1590 8.334 -26.242 -4.307 1.00 94.43 N -ATOM 12801 CA LEU A1590 9.671 -26.775 -4.065 1.00 94.43 C -ATOM 12802 C LEU A1590 9.865 -28.040 -4.915 1.00 94.43 C -ATOM 12803 CB LEU A1590 9.814 -27.059 -2.555 1.00 94.43 C -ATOM 12804 O LEU A1590 9.075 -28.976 -4.816 1.00 94.43 O -ATOM 12805 CG LEU A1590 11.241 -27.444 -2.124 1.00 94.43 C -ATOM 12806 CD1 LEU A1590 12.178 -26.235 -2.141 1.00 94.43 C -ATOM 12807 CD2 LEU A1590 11.235 -28.008 -0.703 1.00 94.43 C -ATOM 12808 N HIS A1591 10.915 -28.071 -5.739 1.00 93.29 N -ATOM 12809 CA HIS A1591 11.208 -29.191 -6.655 1.00 93.29 C -ATOM 12810 C HIS A1591 12.513 -29.935 -6.315 1.00 93.29 C -ATOM 12811 CB HIS A1591 11.142 -28.705 -8.112 1.00 93.29 C -ATOM 12812 O HIS A1591 12.929 -30.827 -7.052 1.00 93.29 O -ATOM 12813 CG HIS A1591 9.778 -28.192 -8.515 1.00 93.29 C -ATOM 12814 CD2 HIS A1591 9.345 -26.902 -8.394 1.00 93.29 C -ATOM 12815 ND1 HIS A1591 8.722 -28.980 -8.987 1.00 93.29 N -ATOM 12816 CE1 HIS A1591 7.677 -28.150 -9.109 1.00 93.29 C -ATOM 12817 NE2 HIS A1591 8.019 -26.899 -8.773 1.00 93.29 N -ATOM 12818 N CYS A1592 13.145 -29.604 -5.185 1.00 91.83 N -ATOM 12819 CA CYS A1592 14.233 -30.367 -4.561 1.00 91.83 C -ATOM 12820 C CYS A1592 13.803 -30.913 -3.185 1.00 91.83 C -ATOM 12821 CB CYS A1592 15.491 -29.489 -4.482 1.00 91.83 C -ATOM 12822 O CYS A1592 12.701 -30.626 -2.714 1.00 91.83 O -ATOM 12823 SG CYS A1592 15.240 -28.088 -3.350 1.00 91.83 S -ATOM 12824 N THR A1593 14.651 -31.701 -2.517 1.00 91.73 N -ATOM 12825 CA THR A1593 14.391 -32.092 -1.123 1.00 91.73 C -ATOM 12826 C THR A1593 14.883 -31.009 -0.163 1.00 91.73 C -ATOM 12827 CB THR A1593 14.982 -33.464 -0.753 1.00 91.73 C -ATOM 12828 O THR A1593 15.853 -30.306 -0.444 1.00 91.73 O -ATOM 12829 CG2 THR A1593 14.745 -34.546 -1.807 1.00 91.73 C -ATOM 12830 OG1 THR A1593 16.362 -33.413 -0.488 1.00 91.73 O -ATOM 12831 N GLU A1594 14.279 -30.909 1.026 1.00 90.52 N -ATOM 12832 CA GLU A1594 14.715 -29.953 2.060 1.00 90.52 C -ATOM 12833 C GLU A1594 16.218 -30.072 2.387 1.00 90.52 C -ATOM 12834 CB GLU A1594 13.912 -30.177 3.352 1.00 90.52 C -ATOM 12835 O GLU A1594 16.872 -29.073 2.679 1.00 90.52 O -ATOM 12836 CG GLU A1594 12.402 -29.925 3.203 1.00 90.52 C -ATOM 12837 CD GLU A1594 11.636 -30.111 4.525 1.00 90.52 C -ATOM 12838 OE1 GLU A1594 10.476 -29.642 4.590 1.00 90.52 O -ATOM 12839 OE2 GLU A1594 12.198 -30.734 5.456 1.00 90.52 O -ATOM 12840 N LYS A1595 16.794 -31.280 2.277 1.00 91.01 N -ATOM 12841 CA LYS A1595 18.223 -31.538 2.523 1.00 91.01 C -ATOM 12842 C LYS A1595 19.140 -30.854 1.512 1.00 91.01 C -ATOM 12843 CB LYS A1595 18.502 -33.045 2.500 1.00 91.01 C -ATOM 12844 O LYS A1595 20.218 -30.407 1.895 1.00 91.01 O -ATOM 12845 CG LYS A1595 17.831 -33.775 3.666 1.00 91.01 C -ATOM 12846 CD LYS A1595 18.165 -35.266 3.598 1.00 91.01 C -ATOM 12847 CE LYS A1595 17.505 -35.982 4.775 1.00 91.01 C -ATOM 12848 NZ LYS A1595 17.726 -37.444 4.696 1.00 91.01 N -ATOM 12849 N ASP A1596 18.709 -30.755 0.258 1.00 92.14 N -ATOM 12850 CA ASP A1596 19.469 -30.106 -0.817 1.00 92.14 C -ATOM 12851 C ASP A1596 19.506 -28.579 -0.626 1.00 92.14 C -ATOM 12852 CB ASP A1596 18.847 -30.470 -2.178 1.00 92.14 C -ATOM 12853 O ASP A1596 20.420 -27.899 -1.091 1.00 92.14 O -ATOM 12854 CG ASP A1596 18.620 -31.976 -2.354 1.00 92.14 C -ATOM 12855 OD1 ASP A1596 19.580 -32.750 -2.152 1.00 92.14 O -ATOM 12856 OD2 ASP A1596 17.457 -32.360 -2.632 1.00 92.14 O -ATOM 12857 N LEU A1597 18.519 -28.041 0.102 1.00 91.53 N -ATOM 12858 CA LEU A1597 18.335 -26.615 0.353 1.00 91.53 C -ATOM 12859 C LEU A1597 19.147 -26.102 1.561 1.00 91.53 C -ATOM 12860 CB LEU A1597 16.818 -26.386 0.502 1.00 91.53 C -ATOM 12861 O LEU A1597 19.573 -24.946 1.557 1.00 91.53 O -ATOM 12862 CG LEU A1597 16.357 -24.930 0.346 1.00 91.53 C -ATOM 12863 CD1 LEU A1597 16.568 -24.390 -1.067 1.00 91.53 C -ATOM 12864 CD2 LEU A1597 14.872 -24.823 0.678 1.00 91.53 C -ATOM 12865 N ILE A1598 19.423 -26.941 2.573 1.00 91.51 N -ATOM 12866 CA ILE A1598 20.158 -26.555 3.803 1.00 91.51 C -ATOM 12867 C ILE A1598 21.479 -25.799 3.518 1.00 91.51 C -ATOM 12868 CB ILE A1598 20.357 -27.765 4.758 1.00 91.51 C -ATOM 12869 O ILE A1598 21.651 -24.716 4.085 1.00 91.51 O -ATOM 12870 CG1 ILE A1598 18.998 -28.233 5.323 1.00 91.51 C -ATOM 12871 CG2 ILE A1598 21.304 -27.422 5.927 1.00 91.51 C -ATOM 12872 CD1 ILE A1598 19.045 -29.596 6.027 1.00 91.51 C -ATOM 12873 N PRO A1599 22.368 -26.242 2.597 1.00 92.91 N -ATOM 12874 CA PRO A1599 23.624 -25.540 2.295 1.00 92.91 C -ATOM 12875 C PRO A1599 23.452 -24.146 1.666 1.00 92.91 C -ATOM 12876 CB PRO A1599 24.399 -26.463 1.345 1.00 92.91 C -ATOM 12877 O PRO A1599 24.436 -23.420 1.495 1.00 92.91 O -ATOM 12878 CG PRO A1599 23.797 -27.843 1.596 1.00 92.91 C -ATOM 12879 CD PRO A1599 22.338 -27.504 1.871 1.00 92.91 C -ATOM 12880 N TYR A1600 22.231 -23.770 1.279 1.00 92.18 N -ATOM 12881 CA TYR A1600 21.856 -22.418 0.864 1.00 92.18 C -ATOM 12882 C TYR A1600 21.249 -21.649 2.047 1.00 92.18 C -ATOM 12883 CB TYR A1600 20.901 -22.480 -0.342 1.00 92.18 C -ATOM 12884 O TYR A1600 21.657 -20.518 2.303 1.00 92.18 O -ATOM 12885 CG TYR A1600 21.499 -23.120 -1.587 1.00 92.18 C -ATOM 12886 CD1 TYR A1600 21.931 -22.311 -2.657 1.00 92.18 C -ATOM 12887 CD2 TYR A1600 21.611 -24.523 -1.685 1.00 92.18 C -ATOM 12888 CE1 TYR A1600 22.519 -22.892 -3.797 1.00 92.18 C -ATOM 12889 CE2 TYR A1600 22.200 -25.109 -2.821 1.00 92.18 C -ATOM 12890 OH TYR A1600 23.239 -24.857 -4.970 1.00 92.18 O -ATOM 12891 CZ TYR A1600 22.663 -24.295 -3.877 1.00 92.18 C -ATOM 12892 N LEU A1601 20.347 -22.279 2.814 1.00 91.49 N -ATOM 12893 CA LEU A1601 19.671 -21.684 3.978 1.00 91.49 C -ATOM 12894 C LEU A1601 20.636 -21.227 5.080 1.00 91.49 C -ATOM 12895 CB LEU A1601 18.669 -22.689 4.577 1.00 91.49 C -ATOM 12896 O LEU A1601 20.394 -20.190 5.703 1.00 91.49 O -ATOM 12897 CG LEU A1601 17.514 -23.097 3.649 1.00 91.49 C -ATOM 12898 CD1 LEU A1601 16.678 -24.194 4.308 1.00 91.49 C -ATOM 12899 CD2 LEU A1601 16.586 -21.932 3.317 1.00 91.49 C -ATOM 12900 N GLU A1602 21.732 -21.954 5.315 1.00 91.61 N -ATOM 12901 CA GLU A1602 22.761 -21.597 6.308 1.00 91.61 C -ATOM 12902 C GLU A1602 23.434 -20.241 6.029 1.00 91.61 C -ATOM 12903 CB GLU A1602 23.828 -22.703 6.366 1.00 91.61 C -ATOM 12904 O GLU A1602 23.902 -19.588 6.958 1.00 91.61 O -ATOM 12905 CG GLU A1602 23.317 -23.963 7.083 1.00 91.61 C -ATOM 12906 CD GLU A1602 24.362 -25.089 7.156 1.00 91.61 C -ATOM 12907 OE1 GLU A1602 24.136 -26.021 7.960 1.00 91.61 O -ATOM 12908 OE2 GLU A1602 25.366 -25.027 6.407 1.00 91.61 O -ATOM 12909 N LYS A1603 23.437 -19.782 4.770 1.00 92.44 N -ATOM 12910 CA LYS A1603 24.083 -18.531 4.328 1.00 92.44 C -ATOM 12911 C LYS A1603 23.166 -17.302 4.393 1.00 92.44 C -ATOM 12912 CB LYS A1603 24.613 -18.727 2.900 1.00 92.44 C -ATOM 12913 O LYS A1603 23.621 -16.194 4.127 1.00 92.44 O -ATOM 12914 CG LYS A1603 25.685 -19.822 2.795 1.00 92.44 C -ATOM 12915 CD LYS A1603 25.883 -20.228 1.332 1.00 92.44 C -ATOM 12916 CE LYS A1603 26.889 -21.381 1.252 1.00 92.44 C -ATOM 12917 NZ LYS A1603 26.548 -22.309 0.149 1.00 92.44 N -ATOM 12918 N LEU A1604 21.881 -17.490 4.701 1.00 90.99 N -ATOM 12919 CA LEU A1604 20.880 -16.417 4.750 1.00 90.99 C -ATOM 12920 C LEU A1604 20.824 -15.772 6.142 1.00 90.99 C -ATOM 12921 CB LEU A1604 19.497 -16.955 4.333 1.00 90.99 C -ATOM 12922 O LEU A1604 20.973 -16.467 7.149 1.00 90.99 O -ATOM 12923 CG LEU A1604 19.467 -17.779 3.031 1.00 90.99 C -ATOM 12924 CD1 LEU A1604 18.052 -18.286 2.783 1.00 90.99 C -ATOM 12925 CD2 LEU A1604 19.912 -17.000 1.794 1.00 90.99 C -ATOM 12926 N SER A1605 20.536 -14.474 6.210 1.00 88.41 N -ATOM 12927 CA SER A1605 20.345 -13.732 7.463 1.00 88.41 C -ATOM 12928 C SER A1605 18.870 -13.630 7.875 1.00 88.41 C -ATOM 12929 CB SER A1605 21.005 -12.351 7.353 1.00 88.41 C -ATOM 12930 O SER A1605 18.547 -13.837 9.043 1.00 88.41 O -ATOM 12931 OG SER A1605 20.324 -11.485 6.465 1.00 88.41 O -ATOM 12932 N ASP A1606 17.966 -13.389 6.921 1.00 86.78 N -ATOM 12933 CA ASP A1606 16.521 -13.271 7.156 1.00 86.78 C -ATOM 12934 C ASP A1606 15.892 -14.643 7.480 1.00 86.78 C -ATOM 12935 CB ASP A1606 15.889 -12.577 5.933 1.00 86.78 C -ATOM 12936 O ASP A1606 16.030 -15.607 6.720 1.00 86.78 O -ATOM 12937 CG ASP A1606 14.401 -12.216 6.062 1.00 86.78 C -ATOM 12938 OD1 ASP A1606 13.687 -12.788 6.918 1.00 86.78 O -ATOM 12939 OD2 ASP A1606 13.931 -11.383 5.256 1.00 86.78 O -ATOM 12940 N SER A1607 15.197 -14.744 8.619 1.00 90.71 N -ATOM 12941 CA SER A1607 14.487 -15.959 9.040 1.00 90.71 C -ATOM 12942 C SER A1607 13.264 -16.249 8.171 1.00 90.71 C -ATOM 12943 CB SER A1607 14.079 -15.856 10.515 1.00 90.71 C -ATOM 12944 O SER A1607 13.057 -17.394 7.774 1.00 90.71 O -ATOM 12945 OG SER A1607 13.306 -14.694 10.757 1.00 90.71 O -ATOM 12946 N THR A1608 12.507 -15.214 7.801 1.00 90.42 N -ATOM 12947 CA THR A1608 11.331 -15.339 6.929 1.00 90.42 C -ATOM 12948 C THR A1608 11.724 -15.846 5.544 1.00 90.42 C -ATOM 12949 CB THR A1608 10.552 -14.013 6.770 1.00 90.42 C -ATOM 12950 O THR A1608 11.025 -16.682 4.981 1.00 90.42 O -ATOM 12951 CG2 THR A1608 9.097 -14.203 7.192 1.00 90.42 C -ATOM 12952 OG1 THR A1608 11.084 -12.918 7.504 1.00 90.42 O -ATOM 12953 N LEU A1609 12.877 -15.420 5.016 1.00 93.08 N -ATOM 12954 CA LEU A1609 13.374 -15.906 3.725 1.00 93.08 C -ATOM 12955 C LEU A1609 13.717 -17.405 3.775 1.00 93.08 C -ATOM 12956 CB LEU A1609 14.576 -15.048 3.289 1.00 93.08 C -ATOM 12957 O LEU A1609 13.492 -18.114 2.797 1.00 93.08 O -ATOM 12958 CG LEU A1609 15.119 -15.365 1.882 1.00 93.08 C -ATOM 12959 CD1 LEU A1609 14.095 -15.138 0.766 1.00 93.08 C -ATOM 12960 CD2 LEU A1609 16.339 -14.488 1.594 1.00 93.08 C -ATOM 12961 N LYS A1610 14.215 -17.916 4.913 1.00 93.95 N -ATOM 12962 CA LYS A1610 14.444 -19.361 5.097 1.00 93.95 C -ATOM 12963 C LYS A1610 13.120 -20.133 5.081 1.00 93.95 C -ATOM 12964 CB LYS A1610 15.207 -19.655 6.404 1.00 93.95 C -ATOM 12965 O LYS A1610 13.023 -21.156 4.408 1.00 93.95 O -ATOM 12966 CG LYS A1610 16.613 -19.033 6.487 1.00 93.95 C -ATOM 12967 CD LYS A1610 17.114 -19.017 7.942 1.00 93.95 C -ATOM 12968 CE LYS A1610 18.292 -18.054 8.128 1.00 93.95 C -ATOM 12969 NZ LYS A1610 19.605 -18.693 7.873 1.00 93.95 N -ATOM 12970 N GLU A1611 12.108 -19.630 5.786 1.00 91.99 N -ATOM 12971 CA GLU A1611 10.773 -20.237 5.868 1.00 91.99 C -ATOM 12972 C GLU A1611 10.052 -20.259 4.513 1.00 91.99 C -ATOM 12973 CB GLU A1611 9.922 -19.478 6.898 1.00 91.99 C -ATOM 12974 O GLU A1611 9.481 -21.288 4.139 1.00 91.99 O -ATOM 12975 CG GLU A1611 10.396 -19.708 8.343 1.00 91.99 C -ATOM 12976 CD GLU A1611 9.738 -18.753 9.354 1.00 91.99 C -ATOM 12977 OE1 GLU A1611 10.246 -18.709 10.498 1.00 91.99 O -ATOM 12978 OE2 GLU A1611 8.765 -18.060 8.982 1.00 91.99 O -ATOM 12979 N THR A1612 10.104 -19.169 3.736 1.00 94.03 N -ATOM 12980 CA THR A1612 9.450 -19.139 2.420 1.00 94.03 C -ATOM 12981 C THR A1612 10.177 -20.029 1.408 1.00 94.03 C -ATOM 12982 CB THR A1612 9.239 -17.716 1.869 1.00 94.03 C -ATOM 12983 O THR A1612 9.525 -20.789 0.685 1.00 94.03 O -ATOM 12984 CG2 THR A1612 8.408 -16.812 2.781 1.00 94.03 C -ATOM 12985 OG1 THR A1612 10.460 -17.076 1.585 1.00 94.03 O -ATOM 12986 N LEU A1613 11.519 -20.024 1.398 1.00 95.10 N -ATOM 12987 CA LEU A1613 12.317 -20.884 0.514 1.00 95.10 C -ATOM 12988 C LEU A1613 12.097 -22.374 0.801 1.00 95.10 C -ATOM 12989 CB LEU A1613 13.810 -20.533 0.631 1.00 95.10 C -ATOM 12990 O LEU A1613 11.976 -23.151 -0.143 1.00 95.10 O -ATOM 12991 CG LEU A1613 14.214 -19.225 -0.072 1.00 95.10 C -ATOM 12992 CD1 LEU A1613 15.657 -18.891 0.297 1.00 95.10 C -ATOM 12993 CD2 LEU A1613 14.146 -19.345 -1.594 1.00 95.10 C -ATOM 12994 N LEU A1614 11.957 -22.770 2.072 1.00 93.16 N -ATOM 12995 CA LEU A1614 11.645 -24.150 2.480 1.00 93.16 C -ATOM 12996 C LEU A1614 10.244 -24.623 2.028 1.00 93.16 C -ATOM 12997 CB LEU A1614 11.884 -24.250 3.999 1.00 93.16 C -ATOM 12998 O LEU A1614 9.941 -25.815 2.068 1.00 93.16 O -ATOM 12999 CG LEU A1614 11.820 -25.684 4.569 1.00 93.16 C -ATOM 13000 CD1 LEU A1614 12.930 -25.897 5.601 1.00 93.16 C -ATOM 13001 CD2 LEU A1614 10.488 -25.959 5.272 1.00 93.16 C -ATOM 13002 N ASN A1615 9.401 -23.710 1.537 1.00 92.64 N -ATOM 13003 CA ASN A1615 8.131 -24.026 0.882 1.00 92.64 C -ATOM 13004 C ASN A1615 8.122 -23.708 -0.633 1.00 92.64 C -ATOM 13005 CB ASN A1615 6.980 -23.384 1.669 1.00 92.64 C -ATOM 13006 O ASN A1615 7.069 -23.783 -1.269 1.00 92.64 O -ATOM 13007 CG ASN A1615 6.837 -23.911 3.089 1.00 92.64 C -ATOM 13008 ND2 ASN A1615 7.458 -23.279 4.057 1.00 92.64 N -ATOM 13009 OD1 ASN A1615 6.149 -24.890 3.352 1.00 92.64 O -ATOM 13010 N GLY A1616 9.283 -23.396 -1.224 1.00 94.20 N -ATOM 13011 CA GLY A1616 9.452 -23.191 -2.667 1.00 94.20 C -ATOM 13012 C GLY A1616 9.208 -21.767 -3.178 1.00 94.20 C -ATOM 13013 O GLY A1616 9.041 -21.580 -4.386 1.00 94.20 O -ATOM 13014 N VAL A1617 9.174 -20.768 -2.287 1.00 96.20 N -ATOM 13015 CA VAL A1617 8.914 -19.359 -2.631 1.00 96.20 C -ATOM 13016 C VAL A1617 10.066 -18.469 -2.154 1.00 96.20 C -ATOM 13017 CB VAL A1617 7.558 -18.885 -2.067 1.00 96.20 C -ATOM 13018 O VAL A1617 10.282 -18.281 -0.959 1.00 96.20 O -ATOM 13019 CG1 VAL A1617 7.241 -17.449 -2.507 1.00 96.20 C -ATOM 13020 CG2 VAL A1617 6.397 -19.771 -2.548 1.00 96.20 C -ATOM 13021 N GLY A1618 10.814 -17.890 -3.088 1.00 95.25 N -ATOM 13022 CA GLY A1618 11.817 -16.865 -2.791 1.00 95.25 C -ATOM 13023 C GLY A1618 11.229 -15.453 -2.814 1.00 95.25 C -ATOM 13024 O GLY A1618 10.167 -15.213 -3.393 1.00 95.25 O -ATOM 13025 N TYR A1619 11.954 -14.487 -2.254 1.00 96.19 N -ATOM 13026 CA TYR A1619 11.707 -13.073 -2.529 1.00 96.19 C -ATOM 13027 C TYR A1619 13.004 -12.284 -2.717 1.00 96.19 C -ATOM 13028 CB TYR A1619 10.765 -12.443 -1.492 1.00 96.19 C -ATOM 13029 O TYR A1619 14.058 -12.659 -2.210 1.00 96.19 O -ATOM 13030 CG TYR A1619 11.177 -12.524 -0.034 1.00 96.19 C -ATOM 13031 CD1 TYR A1619 10.592 -13.504 0.792 1.00 96.19 C -ATOM 13032 CD2 TYR A1619 12.081 -11.590 0.517 1.00 96.19 C -ATOM 13033 CE1 TYR A1619 10.883 -13.532 2.167 1.00 96.19 C -ATOM 13034 CE2 TYR A1619 12.377 -11.619 1.896 1.00 96.19 C -ATOM 13035 OH TYR A1619 11.973 -12.597 4.064 1.00 96.19 O -ATOM 13036 CZ TYR A1619 11.762 -12.582 2.724 1.00 96.19 C -ATOM 13037 N LEU A1620 12.911 -11.191 -3.475 1.00 94.73 N -ATOM 13038 CA LEU A1620 14.008 -10.300 -3.837 1.00 94.73 C -ATOM 13039 C LEU A1620 13.588 -8.843 -3.601 1.00 94.73 C -ATOM 13040 CB LEU A1620 14.388 -10.525 -5.315 1.00 94.73 C -ATOM 13041 O LEU A1620 12.575 -8.382 -4.124 1.00 94.73 O -ATOM 13042 CG LEU A1620 15.042 -11.875 -5.656 1.00 94.73 C -ATOM 13043 CD1 LEU A1620 15.286 -11.951 -7.165 1.00 94.73 C -ATOM 13044 CD2 LEU A1620 16.392 -12.042 -4.957 1.00 94.73 C -ATOM 13045 N HIS A1621 14.377 -8.099 -2.832 1.00 90.85 N -ATOM 13046 CA HIS A1621 14.206 -6.658 -2.631 1.00 90.85 C -ATOM 13047 C HIS A1621 15.565 -5.986 -2.419 1.00 90.85 C -ATOM 13048 CB HIS A1621 13.246 -6.396 -1.456 1.00 90.85 C -ATOM 13049 O HIS A1621 16.523 -6.655 -2.027 1.00 90.85 O -ATOM 13050 CG HIS A1621 13.684 -6.920 -0.104 1.00 90.85 C -ATOM 13051 CD2 HIS A1621 12.865 -7.413 0.877 1.00 90.85 C -ATOM 13052 ND1 HIS A1621 14.965 -6.951 0.398 1.00 90.85 N -ATOM 13053 CE1 HIS A1621 14.923 -7.477 1.632 1.00 90.85 C -ATOM 13054 NE2 HIS A1621 13.657 -7.706 1.992 1.00 90.85 N -ATOM 13055 N GLU A1622 15.632 -4.669 -2.602 1.00 81.90 N -ATOM 13056 CA GLU A1622 16.846 -3.857 -2.461 1.00 81.90 C -ATOM 13057 C GLU A1622 17.610 -4.109 -1.144 1.00 81.90 C -ATOM 13058 CB GLU A1622 16.497 -2.365 -2.673 1.00 81.90 C -ATOM 13059 O GLU A1622 18.820 -4.292 -1.163 1.00 81.90 O -ATOM 13060 CG GLU A1622 15.356 -1.769 -1.814 1.00 81.90 C -ATOM 13061 CD GLU A1622 13.917 -1.988 -2.334 1.00 81.90 C -ATOM 13062 OE1 GLU A1622 12.992 -1.386 -1.752 1.00 81.90 O -ATOM 13063 OE2 GLU A1622 13.689 -2.808 -3.259 1.00 81.90 O -ATOM 13064 N GLY A1623 16.907 -4.251 -0.015 1.00 81.88 N -ATOM 13065 CA GLY A1623 17.508 -4.515 1.299 1.00 81.88 C -ATOM 13066 C GLY A1623 17.846 -5.983 1.615 1.00 81.88 C -ATOM 13067 O GLY A1623 17.738 -6.359 2.780 1.00 81.88 O -ATOM 13068 N LEU A1624 18.137 -6.830 0.615 1.00 86.67 N -ATOM 13069 CA LEU A1624 18.780 -8.149 0.803 1.00 86.67 C -ATOM 13070 C LEU A1624 20.269 -8.021 0.471 1.00 86.67 C -ATOM 13071 CB LEU A1624 18.192 -9.248 -0.115 1.00 86.67 C -ATOM 13072 O LEU A1624 20.629 -7.293 -0.455 1.00 86.67 O -ATOM 13073 CG LEU A1624 16.874 -9.933 0.283 1.00 86.67 C -ATOM 13074 CD1 LEU A1624 16.613 -11.112 -0.652 1.00 86.67 C -ATOM 13075 CD2 LEU A1624 16.854 -10.455 1.721 1.00 86.67 C -ATOM 13076 N SER A1625 21.136 -8.780 1.143 1.00 85.89 N -ATOM 13077 CA SER A1625 22.560 -8.764 0.799 1.00 85.89 C -ATOM 13078 C SER A1625 22.807 -9.279 -0.633 1.00 85.89 C -ATOM 13079 CB SER A1625 23.395 -9.566 1.800 1.00 85.89 C -ATOM 13080 O SER A1625 22.103 -10.179 -1.110 1.00 85.89 O -ATOM 13081 OG SER A1625 23.117 -10.943 1.676 1.00 85.89 O -ATOM 13082 N PRO A1626 23.873 -8.817 -1.317 1.00 85.51 N -ATOM 13083 CA PRO A1626 24.285 -9.369 -2.610 1.00 85.51 C -ATOM 13084 C PRO A1626 24.660 -10.861 -2.577 1.00 85.51 C -ATOM 13085 CB PRO A1626 25.471 -8.509 -3.064 1.00 85.51 C -ATOM 13086 O PRO A1626 24.882 -11.455 -3.630 1.00 85.51 O -ATOM 13087 CG PRO A1626 25.245 -7.179 -2.349 1.00 85.51 C -ATOM 13088 CD PRO A1626 24.644 -7.617 -1.016 1.00 85.51 C -ATOM 13089 N MET A1627 24.770 -11.493 -1.401 1.00 90.06 N -ATOM 13090 CA MET A1627 24.860 -12.952 -1.290 1.00 90.06 C -ATOM 13091 C MET A1627 23.468 -13.590 -1.364 1.00 90.06 C -ATOM 13092 CB MET A1627 25.602 -13.349 -0.004 1.00 90.06 C -ATOM 13093 O MET A1627 23.252 -14.467 -2.195 1.00 90.06 O -ATOM 13094 CG MET A1627 25.974 -14.838 -0.039 1.00 90.06 C -ATOM 13095 SD MET A1627 26.676 -15.520 1.487 1.00 90.06 S -ATOM 13096 CE MET A1627 28.188 -14.541 1.687 1.00 90.06 C -ATOM 13097 N GLU A1628 22.518 -13.117 -0.555 1.00 92.09 N -ATOM 13098 CA GLU A1628 21.148 -13.644 -0.501 1.00 92.09 C -ATOM 13099 C GLU A1628 20.428 -13.519 -1.848 1.00 92.09 C -ATOM 13100 CB GLU A1628 20.359 -12.924 0.601 1.00 92.09 C -ATOM 13101 O GLU A1628 19.831 -14.502 -2.286 1.00 92.09 O -ATOM 13102 CG GLU A1628 20.846 -13.323 2.005 1.00 92.09 C -ATOM 13103 CD GLU A1628 20.484 -12.285 3.067 1.00 92.09 C -ATOM 13104 OE1 GLU A1628 20.008 -12.691 4.151 1.00 92.09 O -ATOM 13105 OE2 GLU A1628 20.772 -11.091 2.821 1.00 92.09 O -ATOM 13106 N ARG A1629 20.553 -12.379 -2.555 1.00 90.56 N -ATOM 13107 CA ARG A1629 19.953 -12.228 -3.900 1.00 90.56 C -ATOM 13108 C ARG A1629 20.435 -13.324 -4.855 1.00 90.56 C -ATOM 13109 CB ARG A1629 20.202 -10.845 -4.536 1.00 90.56 C -ATOM 13110 O ARG A1629 19.616 -14.049 -5.411 1.00 90.56 O -ATOM 13111 CG ARG A1629 19.756 -9.633 -3.698 1.00 90.56 C -ATOM 13112 CD ARG A1629 19.511 -8.343 -4.511 1.00 90.56 C -ATOM 13113 NE ARG A1629 20.384 -8.193 -5.703 1.00 90.56 N -ATOM 13114 NH1 ARG A1629 21.079 -6.005 -5.435 1.00 90.56 N -ATOM 13115 NH2 ARG A1629 21.557 -7.098 -7.317 1.00 90.56 N -ATOM 13116 CZ ARG A1629 21.001 -7.102 -6.137 1.00 90.56 C -ATOM 13117 N ARG A1630 21.758 -13.513 -4.958 1.00 90.79 N -ATOM 13118 CA ARG A1630 22.369 -14.524 -5.838 1.00 90.79 C -ATOM 13119 C ARG A1630 21.991 -15.953 -5.455 1.00 90.79 C -ATOM 13120 CB ARG A1630 23.896 -14.374 -5.864 1.00 90.79 C -ATOM 13121 O ARG A1630 21.843 -16.784 -6.344 1.00 90.79 O -ATOM 13122 CG ARG A1630 24.348 -13.166 -6.701 1.00 90.79 C -ATOM 13123 CD ARG A1630 25.880 -13.092 -6.784 1.00 90.79 C -ATOM 13124 NE ARG A1630 26.460 -12.813 -5.460 1.00 90.79 N -ATOM 13125 NH1 ARG A1630 28.571 -13.669 -5.746 1.00 90.79 N -ATOM 13126 NH2 ARG A1630 27.972 -12.764 -3.785 1.00 90.79 N -ATOM 13127 CZ ARG A1630 27.665 -13.089 -5.008 1.00 90.79 C -ATOM 13128 N LEU A1631 21.820 -16.257 -4.166 1.00 93.94 N -ATOM 13129 CA LEU A1631 21.361 -17.579 -3.721 1.00 93.94 C -ATOM 13130 C LEU A1631 19.908 -17.838 -4.157 1.00 93.94 C -ATOM 13131 CB LEU A1631 21.533 -17.713 -2.195 1.00 93.94 C -ATOM 13132 O LEU A1631 19.617 -18.914 -4.672 1.00 93.94 O -ATOM 13133 CG LEU A1631 23.000 -17.771 -1.723 1.00 93.94 C -ATOM 13134 CD1 LEU A1631 23.068 -17.565 -0.210 1.00 93.94 C -ATOM 13135 CD2 LEU A1631 23.683 -19.107 -2.027 1.00 93.94 C -ATOM 13136 N VAL A1632 19.014 -16.851 -4.026 1.00 95.19 N -ATOM 13137 CA VAL A1632 17.620 -16.947 -4.506 1.00 95.19 C -ATOM 13138 C VAL A1632 17.565 -17.056 -6.037 1.00 95.19 C -ATOM 13139 CB VAL A1632 16.787 -15.756 -3.987 1.00 95.19 C -ATOM 13140 O VAL A1632 16.857 -17.914 -6.562 1.00 95.19 O -ATOM 13141 CG1 VAL A1632 15.362 -15.727 -4.559 1.00 95.19 C -ATOM 13142 CG2 VAL A1632 16.652 -15.799 -2.459 1.00 95.19 C -ATOM 13143 N GLU A1633 18.355 -16.258 -6.763 1.00 93.68 N -ATOM 13144 CA GLU A1633 18.475 -16.332 -8.228 1.00 93.68 C -ATOM 13145 C GLU A1633 19.008 -17.699 -8.700 1.00 93.68 C -ATOM 13146 CB GLU A1633 19.388 -15.203 -8.744 1.00 93.68 C -ATOM 13147 O GLU A1633 18.491 -18.260 -9.668 1.00 93.68 O -ATOM 13148 CG GLU A1633 18.746 -13.807 -8.657 1.00 93.68 C -ATOM 13149 CD GLU A1633 19.728 -12.692 -9.060 1.00 93.68 C -ATOM 13150 OE1 GLU A1633 19.401 -11.931 -10.003 1.00 93.68 O -ATOM 13151 OE2 GLU A1633 20.804 -12.592 -8.419 1.00 93.68 O -ATOM 13152 N GLN A1634 19.991 -18.283 -8.003 1.00 93.65 N -ATOM 13153 CA GLN A1634 20.512 -19.629 -8.286 1.00 93.65 C -ATOM 13154 C GLN A1634 19.472 -20.726 -8.030 1.00 93.65 C -ATOM 13155 CB GLN A1634 21.771 -19.897 -7.446 1.00 93.65 C -ATOM 13156 O GLN A1634 19.320 -21.631 -8.851 1.00 93.65 O -ATOM 13157 CG GLN A1634 23.002 -19.199 -8.040 1.00 93.65 C -ATOM 13158 CD GLN A1634 24.233 -19.264 -7.139 1.00 93.65 C -ATOM 13159 NE2 GLN A1634 25.322 -18.646 -7.545 1.00 93.65 N -ATOM 13160 OE1 GLN A1634 24.275 -19.875 -6.081 1.00 93.65 O -ATOM 13161 N LEU A1635 18.726 -20.652 -6.925 1.00 95.42 N -ATOM 13162 CA LEU A1635 17.664 -21.615 -6.610 1.00 95.42 C -ATOM 13163 C LEU A1635 16.500 -21.544 -7.613 1.00 95.42 C -ATOM 13164 CB LEU A1635 17.187 -21.368 -5.168 1.00 95.42 C -ATOM 13165 O LEU A1635 15.921 -22.573 -7.952 1.00 95.42 O -ATOM 13166 CG LEU A1635 18.202 -21.798 -4.090 1.00 95.42 C -ATOM 13167 CD1 LEU A1635 17.754 -21.258 -2.730 1.00 95.42 C -ATOM 13168 CD2 LEU A1635 18.330 -23.320 -3.999 1.00 95.42 C -ATOM 13169 N PHE A1636 16.175 -20.354 -8.122 1.00 95.83 N -ATOM 13170 CA PHE A1636 15.125 -20.171 -9.127 1.00 95.83 C -ATOM 13171 C PHE A1636 15.571 -20.622 -10.526 1.00 95.83 C -ATOM 13172 CB PHE A1636 14.698 -18.701 -9.104 1.00 95.83 C -ATOM 13173 O PHE A1636 14.862 -21.368 -11.197 1.00 95.83 O -ATOM 13174 CG PHE A1636 13.540 -18.366 -10.023 1.00 95.83 C -ATOM 13175 CD1 PHE A1636 13.778 -17.760 -11.270 1.00 95.83 C -ATOM 13176 CD2 PHE A1636 12.220 -18.636 -9.620 1.00 95.83 C -ATOM 13177 CE1 PHE A1636 12.700 -17.393 -12.095 1.00 95.83 C -ATOM 13178 CE2 PHE A1636 11.143 -18.248 -10.434 1.00 95.83 C -ATOM 13179 CZ PHE A1636 11.382 -17.627 -11.670 1.00 95.83 C -ATOM 13180 N SER A1637 16.775 -20.233 -10.959 1.00 91.40 N -ATOM 13181 CA SER A1637 17.320 -20.602 -12.280 1.00 91.40 C -ATOM 13182 C SER A1637 17.673 -22.090 -12.413 1.00 91.40 C -ATOM 13183 CB SER A1637 18.534 -19.737 -12.633 1.00 91.40 C -ATOM 13184 O SER A1637 17.548 -22.647 -13.501 1.00 91.40 O -ATOM 13185 OG SER A1637 19.511 -19.783 -11.615 1.00 91.40 O -ATOM 13186 N SER A1638 18.037 -22.760 -11.314 1.00 92.59 N -ATOM 13187 CA SER A1638 18.156 -24.229 -11.258 1.00 92.59 C -ATOM 13188 C SER A1638 16.807 -24.958 -11.172 1.00 92.59 C -ATOM 13189 CB SER A1638 19.057 -24.660 -10.095 1.00 92.59 C -ATOM 13190 O SER A1638 16.769 -26.181 -11.295 1.00 92.59 O -ATOM 13191 OG SER A1638 18.561 -24.188 -8.860 1.00 92.59 O -ATOM 13192 N GLY A1639 15.700 -24.232 -10.974 1.00 92.73 N -ATOM 13193 CA GLY A1639 14.352 -24.788 -10.848 1.00 92.73 C -ATOM 13194 C GLY A1639 14.022 -25.394 -9.480 1.00 92.73 C -ATOM 13195 O GLY A1639 12.937 -25.947 -9.328 1.00 92.73 O -ATOM 13196 N ALA A1640 14.909 -25.288 -8.483 1.00 94.29 N -ATOM 13197 CA ALA A1640 14.680 -25.809 -7.132 1.00 94.29 C -ATOM 13198 C ALA A1640 13.491 -25.124 -6.427 1.00 94.29 C -ATOM 13199 CB ALA A1640 15.979 -25.646 -6.332 1.00 94.29 C -ATOM 13200 O ALA A1640 12.730 -25.789 -5.721 1.00 94.29 O -ATOM 13201 N ILE A1641 13.304 -23.819 -6.660 1.00 96.10 N -ATOM 13202 CA ILE A1641 12.115 -23.050 -6.257 1.00 96.10 C -ATOM 13203 C ILE A1641 11.366 -22.553 -7.500 1.00 96.10 C -ATOM 13204 CB ILE A1641 12.465 -21.900 -5.278 1.00 96.10 C -ATOM 13205 O ILE A1641 11.980 -22.082 -8.456 1.00 96.10 O -ATOM 13206 CG1 ILE A1641 13.303 -20.786 -5.944 1.00 96.10 C -ATOM 13207 CG2 ILE A1641 13.145 -22.470 -4.018 1.00 96.10 C -ATOM 13208 CD1 ILE A1641 13.721 -19.635 -5.027 1.00 96.10 C -ATOM 13209 N GLN A1642 10.035 -22.636 -7.495 1.00 96.62 N -ATOM 13210 CA GLN A1642 9.212 -22.272 -8.655 1.00 96.62 C -ATOM 13211 C GLN A1642 8.789 -20.798 -8.673 1.00 96.62 C -ATOM 13212 CB GLN A1642 7.989 -23.199 -8.703 1.00 96.62 C -ATOM 13213 O GLN A1642 8.483 -20.277 -9.744 1.00 96.62 O -ATOM 13214 CG GLN A1642 7.163 -23.065 -9.996 1.00 96.62 C -ATOM 13215 CD GLN A1642 5.949 -23.982 -10.014 1.00 96.62 C -ATOM 13216 NE2 GLN A1642 4.910 -23.643 -10.741 1.00 96.62 N -ATOM 13217 OE1 GLN A1642 5.896 -25.023 -9.381 1.00 96.62 O -ATOM 13218 N VAL A1643 8.725 -20.119 -7.523 1.00 97.55 N -ATOM 13219 CA VAL A1643 8.164 -18.760 -7.425 1.00 97.55 C -ATOM 13220 C VAL A1643 9.159 -17.808 -6.767 1.00 97.55 C -ATOM 13221 CB VAL A1643 6.814 -18.761 -6.674 1.00 97.55 C -ATOM 13222 O VAL A1643 9.726 -18.129 -5.724 1.00 97.55 O -ATOM 13223 CG1 VAL A1643 6.151 -17.376 -6.699 1.00 97.55 C -ATOM 13224 CG2 VAL A1643 5.811 -19.759 -7.277 1.00 97.55 C -ATOM 13225 N VAL A1644 9.339 -16.618 -7.346 1.00 97.56 N -ATOM 13226 CA VAL A1644 10.088 -15.504 -6.740 1.00 97.56 C -ATOM 13227 C VAL A1644 9.248 -14.228 -6.753 1.00 97.56 C -ATOM 13228 CB VAL A1644 11.458 -15.308 -7.425 1.00 97.56 C -ATOM 13229 O VAL A1644 8.749 -13.816 -7.798 1.00 97.56 O -ATOM 13230 CG1 VAL A1644 12.125 -13.966 -7.088 1.00 97.56 C -ATOM 13231 CG2 VAL A1644 12.431 -16.402 -6.967 1.00 97.56 C -ATOM 13232 N VAL A1645 9.116 -13.574 -5.596 1.00 97.86 N -ATOM 13233 CA VAL A1645 8.437 -12.273 -5.464 1.00 97.86 C -ATOM 13234 C VAL A1645 9.466 -11.138 -5.433 1.00 97.86 C -ATOM 13235 CB VAL A1645 7.521 -12.224 -4.228 1.00 97.86 C -ATOM 13236 O VAL A1645 10.283 -11.070 -4.516 1.00 97.86 O -ATOM 13237 CG1 VAL A1645 6.638 -10.974 -4.291 1.00 97.86 C -ATOM 13238 CG2 VAL A1645 6.596 -13.446 -4.118 1.00 97.86 C -ATOM 13239 N ALA A1646 9.433 -10.235 -6.410 1.00 96.53 N -ATOM 13240 CA ALA A1646 10.428 -9.184 -6.616 1.00 96.53 C -ATOM 13241 C ALA A1646 9.866 -7.766 -6.394 1.00 96.53 C -ATOM 13242 CB ALA A1646 11.021 -9.348 -8.017 1.00 96.53 C -ATOM 13243 O ALA A1646 8.767 -7.432 -6.835 1.00 96.53 O -ATOM 13244 N SER A1647 10.640 -6.904 -5.734 1.00 94.05 N -ATOM 13245 CA SER A1647 10.361 -5.461 -5.637 1.00 94.05 C -ATOM 13246 C SER A1647 10.480 -4.802 -7.020 1.00 94.05 C -ATOM 13247 CB SER A1647 11.361 -4.834 -4.656 1.00 94.05 C -ATOM 13248 O SER A1647 11.387 -5.158 -7.776 1.00 94.05 O -ATOM 13249 OG SER A1647 11.021 -3.507 -4.308 1.00 94.05 O -ATOM 13250 N ARG A1648 9.615 -3.828 -7.367 1.00 92.56 N -ATOM 13251 CA ARG A1648 9.672 -3.143 -8.683 1.00 92.56 C -ATOM 13252 C ARG A1648 11.046 -2.544 -9.011 1.00 92.56 C -ATOM 13253 CB ARG A1648 8.569 -2.074 -8.847 1.00 92.56 C -ATOM 13254 O ARG A1648 11.429 -2.513 -10.174 1.00 92.56 O -ATOM 13255 CG ARG A1648 8.679 -0.836 -7.932 1.00 92.56 C -ATOM 13256 CD ARG A1648 7.896 0.371 -8.482 1.00 92.56 C -ATOM 13257 NE ARG A1648 8.578 1.040 -9.622 1.00 92.56 N -ATOM 13258 NH1 ARG A1648 8.396 3.242 -8.946 1.00 92.56 N -ATOM 13259 NH2 ARG A1648 9.407 2.778 -10.846 1.00 92.56 N -ATOM 13260 CZ ARG A1648 8.789 2.337 -9.794 1.00 92.56 C -ATOM 13261 N SER A1649 11.795 -2.136 -7.986 1.00 87.43 N -ATOM 13262 CA SER A1649 13.168 -1.613 -8.062 1.00 87.43 C -ATOM 13263 C SER A1649 14.147 -2.553 -8.776 1.00 87.43 C -ATOM 13264 CB SER A1649 13.674 -1.390 -6.628 1.00 87.43 C -ATOM 13265 O SER A1649 15.115 -2.093 -9.371 1.00 87.43 O -ATOM 13266 OG SER A1649 13.488 -2.586 -5.886 1.00 87.43 O -ATOM 13267 N LEU A1650 13.902 -3.866 -8.734 1.00 91.10 N -ATOM 13268 CA LEU A1650 14.810 -4.881 -9.265 1.00 91.10 C -ATOM 13269 C LEU A1650 14.502 -5.306 -10.708 1.00 91.10 C -ATOM 13270 CB LEU A1650 14.848 -6.079 -8.300 1.00 91.10 C -ATOM 13271 O LEU A1650 15.277 -6.077 -11.267 1.00 91.10 O -ATOM 13272 CG LEU A1650 15.435 -5.773 -6.910 1.00 91.10 C -ATOM 13273 CD1 LEU A1650 15.385 -7.048 -6.073 1.00 91.10 C -ATOM 13274 CD2 LEU A1650 16.899 -5.325 -6.959 1.00 91.10 C -ATOM 13275 N CYS A1651 13.439 -4.801 -11.351 1.00 92.87 N -ATOM 13276 CA CYS A1651 13.112 -5.197 -12.731 1.00 92.87 C -ATOM 13277 C CYS A1651 14.201 -4.822 -13.760 1.00 92.87 C -ATOM 13278 CB CYS A1651 11.724 -4.667 -13.125 1.00 92.87 C -ATOM 13279 O CYS A1651 14.301 -5.457 -14.804 1.00 92.87 O -ATOM 13280 SG CYS A1651 11.703 -2.861 -13.302 1.00 92.87 S -ATOM 13281 N TRP A1652 15.075 -3.858 -13.457 1.00 89.89 N -ATOM 13282 CA TRP A1652 16.238 -3.507 -14.286 1.00 89.89 C -ATOM 13283 C TRP A1652 17.536 -4.245 -13.906 1.00 89.89 C -ATOM 13284 CB TRP A1652 16.410 -1.982 -14.258 1.00 89.89 C -ATOM 13285 O TRP A1652 18.553 -4.047 -14.561 1.00 89.89 O -ATOM 13286 CG TRP A1652 15.277 -1.227 -14.886 1.00 89.89 C -ATOM 13287 CD1 TRP A1652 14.326 -0.514 -14.238 1.00 89.89 C -ATOM 13288 CD2 TRP A1652 14.958 -1.105 -16.307 1.00 89.89 C -ATOM 13289 CE2 TRP A1652 13.796 -0.290 -16.445 1.00 89.89 C -ATOM 13290 CE3 TRP A1652 15.534 -1.608 -17.493 1.00 89.89 C -ATOM 13291 NE1 TRP A1652 13.445 0.030 -15.154 1.00 89.89 N -ATOM 13292 CH2 TRP A1652 13.854 -0.472 -18.858 1.00 89.89 C -ATOM 13293 CZ2 TRP A1652 13.247 0.030 -17.693 1.00 89.89 C -ATOM 13294 CZ3 TRP A1652 14.991 -1.294 -18.756 1.00 89.89 C -ATOM 13295 N GLY A1653 17.525 -5.076 -12.854 1.00 83.17 N -ATOM 13296 CA GLY A1653 18.727 -5.686 -12.263 1.00 83.17 C -ATOM 13297 C GLY A1653 18.570 -7.143 -11.818 1.00 83.17 C -ATOM 13298 O GLY A1653 19.297 -7.590 -10.930 1.00 83.17 O -ATOM 13299 N MET A1654 17.607 -7.870 -12.391 1.00 85.52 N -ATOM 13300 CA MET A1654 17.394 -9.302 -12.165 1.00 85.52 C -ATOM 13301 C MET A1654 18.006 -10.127 -13.296 1.00 85.52 C -ATOM 13302 CB MET A1654 15.894 -9.600 -12.027 1.00 85.52 C -ATOM 13303 O MET A1654 17.687 -9.938 -14.467 1.00 85.52 O -ATOM 13304 CG MET A1654 15.432 -9.358 -10.589 1.00 85.52 C -ATOM 13305 SD MET A1654 13.640 -9.439 -10.310 1.00 85.52 S -ATOM 13306 CE MET A1654 13.283 -11.127 -10.861 1.00 85.52 C -ATOM 13307 N ASN A1655 18.834 -11.112 -12.944 1.00 84.05 N -ATOM 13308 CA ASN A1655 19.497 -11.986 -13.919 1.00 84.05 C -ATOM 13309 C ASN A1655 18.681 -13.251 -14.257 1.00 84.05 C -ATOM 13310 CB ASN A1655 20.918 -12.284 -13.414 1.00 84.05 C -ATOM 13311 O ASN A1655 19.233 -14.239 -14.741 1.00 84.05 O -ATOM 13312 CG ASN A1655 21.797 -11.052 -13.462 1.00 84.05 C -ATOM 13313 ND2 ASN A1655 22.433 -10.696 -12.373 1.00 84.05 N -ATOM 13314 OD1 ASN A1655 21.931 -10.403 -14.483 1.00 84.05 O -ATOM 13315 N VAL A1656 17.374 -13.253 -13.973 1.00 89.46 N -ATOM 13316 CA VAL A1656 16.500 -14.432 -14.067 1.00 89.46 C -ATOM 13317 C VAL A1656 15.217 -14.146 -14.847 1.00 89.46 C -ATOM 13318 CB VAL A1656 16.173 -15.024 -12.681 1.00 89.46 C -ATOM 13319 O VAL A1656 14.564 -13.128 -14.639 1.00 89.46 O -ATOM 13320 CG1 VAL A1656 17.423 -15.625 -12.028 1.00 89.46 C -ATOM 13321 CG2 VAL A1656 15.549 -14.031 -11.689 1.00 89.46 C -ATOM 13322 N ALA A1657 14.830 -15.084 -15.713 1.00 91.45 N -ATOM 13323 CA ALA A1657 13.610 -15.024 -16.517 1.00 91.45 C -ATOM 13324 C ALA A1657 12.629 -16.144 -16.133 1.00 91.45 C -ATOM 13325 CB ALA A1657 13.990 -15.067 -18.000 1.00 91.45 C -ATOM 13326 O ALA A1657 13.029 -17.209 -15.658 1.00 91.45 O -ATOM 13327 N ALA A1658 11.338 -15.910 -16.359 1.00 95.17 N -ATOM 13328 CA ALA A1658 10.243 -16.797 -15.982 1.00 95.17 C -ATOM 13329 C ALA A1658 9.413 -17.238 -17.195 1.00 95.17 C -ATOM 13330 CB ALA A1658 9.387 -16.075 -14.937 1.00 95.17 C -ATOM 13331 O ALA A1658 9.513 -16.674 -18.283 1.00 95.17 O -ATOM 13332 N HIS A1659 8.562 -18.244 -16.987 1.00 96.88 N -ATOM 13333 CA HIS A1659 7.494 -18.579 -17.931 1.00 96.88 C -ATOM 13334 C HIS A1659 6.314 -17.613 -17.773 1.00 96.88 C -ATOM 13335 CB HIS A1659 7.044 -20.013 -17.659 1.00 96.88 C -ATOM 13336 O HIS A1659 5.774 -17.115 -18.757 1.00 96.88 O -ATOM 13337 CG HIS A1659 5.808 -20.409 -18.419 1.00 96.88 C -ATOM 13338 CD2 HIS A1659 5.712 -20.670 -19.758 1.00 96.88 C -ATOM 13339 ND1 HIS A1659 4.564 -20.614 -17.869 1.00 96.88 N -ATOM 13340 CE1 HIS A1659 3.740 -21.015 -18.851 1.00 96.88 C -ATOM 13341 NE2 HIS A1659 4.414 -21.135 -20.004 1.00 96.88 N -ATOM 13342 N LEU A1660 5.936 -17.334 -16.521 1.00 97.53 N -ATOM 13343 CA LEU A1660 4.885 -16.387 -16.161 1.00 97.53 C -ATOM 13344 C LEU A1660 5.467 -15.220 -15.362 1.00 97.53 C -ATOM 13345 CB LEU A1660 3.772 -17.140 -15.414 1.00 97.53 C -ATOM 13346 O LEU A1660 6.165 -15.426 -14.370 1.00 97.53 O -ATOM 13347 CG LEU A1660 2.671 -16.275 -14.769 1.00 97.53 C -ATOM 13348 CD1 LEU A1660 1.802 -15.553 -15.796 1.00 97.53 C -ATOM 13349 CD2 LEU A1660 1.752 -17.157 -13.920 1.00 97.53 C -ATOM 13350 N VAL A1661 5.109 -14.001 -15.750 1.00 98.06 N -ATOM 13351 CA VAL A1661 5.289 -12.801 -14.925 1.00 98.06 C -ATOM 13352 C VAL A1661 3.929 -12.307 -14.451 1.00 98.06 C -ATOM 13353 CB VAL A1661 6.057 -11.704 -15.680 1.00 98.06 C -ATOM 13354 O VAL A1661 3.013 -12.139 -15.253 1.00 98.06 O -ATOM 13355 CG1 VAL A1661 6.144 -10.420 -14.846 1.00 98.06 C -ATOM 13356 CG2 VAL A1661 7.486 -12.162 -15.987 1.00 98.06 C -ATOM 13357 N ILE A1662 3.792 -12.040 -13.157 1.00 98.23 N -ATOM 13358 CA ILE A1662 2.624 -11.367 -12.588 1.00 98.23 C -ATOM 13359 C ILE A1662 3.066 -9.984 -12.109 1.00 98.23 C -ATOM 13360 CB ILE A1662 1.966 -12.209 -11.471 1.00 98.23 C -ATOM 13361 O ILE A1662 3.995 -9.886 -11.313 1.00 98.23 O -ATOM 13362 CG1 ILE A1662 1.611 -13.631 -11.974 1.00 98.23 C -ATOM 13363 CG2 ILE A1662 0.709 -11.476 -10.964 1.00 98.23 C -ATOM 13364 CD1 ILE A1662 1.104 -14.587 -10.889 1.00 98.23 C -ATOM 13365 N ILE A1663 2.411 -8.921 -12.571 1.00 97.98 N -ATOM 13366 CA ILE A1663 2.607 -7.561 -12.053 1.00 97.98 C -ATOM 13367 C ILE A1663 1.435 -7.275 -11.114 1.00 97.98 C -ATOM 13368 CB ILE A1663 2.753 -6.524 -13.193 1.00 97.98 C -ATOM 13369 O ILE A1663 0.299 -7.134 -11.570 1.00 97.98 O -ATOM 13370 CG1 ILE A1663 3.863 -6.946 -14.188 1.00 97.98 C -ATOM 13371 CG2 ILE A1663 3.046 -5.138 -12.587 1.00 97.98 C -ATOM 13372 CD1 ILE A1663 4.116 -5.953 -15.330 1.00 97.98 C -ATOM 13373 N MET A1664 1.693 -7.266 -9.804 1.00 96.34 N -ATOM 13374 CA MET A1664 0.669 -7.069 -8.780 1.00 96.34 C -ATOM 13375 C MET A1664 0.591 -5.593 -8.383 1.00 96.34 C -ATOM 13376 CB MET A1664 0.920 -7.987 -7.578 1.00 96.34 C -ATOM 13377 O MET A1664 1.355 -5.116 -7.544 1.00 96.34 O -ATOM 13378 CG MET A1664 -0.315 -8.006 -6.666 1.00 96.34 C -ATOM 13379 SD MET A1664 -0.090 -8.844 -5.075 1.00 96.34 S -ATOM 13380 CE MET A1664 0.868 -7.592 -4.188 1.00 96.34 C -ATOM 13381 N ASP A1665 -0.386 -4.914 -8.977 1.00 95.54 N -ATOM 13382 CA ASP A1665 -0.584 -3.468 -8.973 1.00 95.54 C -ATOM 13383 C ASP A1665 0.503 -2.671 -9.705 1.00 95.54 C -ATOM 13384 CB ASP A1665 -0.928 -2.935 -7.578 1.00 95.54 C -ATOM 13385 O ASP A1665 1.682 -3.030 -9.747 1.00 95.54 O -ATOM 13386 CG ASP A1665 -1.780 -1.667 -7.616 1.00 95.54 C -ATOM 13387 OD1 ASP A1665 -2.537 -1.456 -8.589 1.00 95.54 O -ATOM 13388 OD2 ASP A1665 -1.790 -0.912 -6.625 1.00 95.54 O -ATOM 13389 N THR A1666 0.069 -1.570 -10.311 1.00 94.77 N -ATOM 13390 CA THR A1666 0.866 -0.735 -11.223 1.00 94.77 C -ATOM 13391 C THR A1666 1.075 0.672 -10.669 1.00 94.77 C -ATOM 13392 CB THR A1666 0.238 -0.693 -12.627 1.00 94.77 C -ATOM 13393 O THR A1666 1.239 1.613 -11.439 1.00 94.77 O -ATOM 13394 CG2 THR A1666 0.137 -2.082 -13.259 1.00 94.77 C -ATOM 13395 OG1 THR A1666 -1.060 -0.138 -12.553 1.00 94.77 O -ATOM 13396 N GLN A1667 1.009 0.833 -9.344 1.00 91.06 N -ATOM 13397 CA GLN A1667 1.119 2.111 -8.641 1.00 91.06 C -ATOM 13398 C GLN A1667 2.020 1.993 -7.414 1.00 91.06 C -ATOM 13399 CB GLN A1667 -0.268 2.604 -8.203 1.00 91.06 C -ATOM 13400 O GLN A1667 1.933 1.023 -6.665 1.00 91.06 O -ATOM 13401 CG GLN A1667 -1.035 3.229 -9.370 1.00 91.06 C -ATOM 13402 CD GLN A1667 -2.427 3.725 -9.008 1.00 91.06 C -ATOM 13403 NE2 GLN A1667 -3.120 4.285 -9.968 1.00 91.06 N -ATOM 13404 OE1 GLN A1667 -2.912 3.607 -7.889 1.00 91.06 O -ATOM 13405 N TYR A1668 2.848 3.007 -7.167 1.00 89.61 N -ATOM 13406 CA TYR A1668 3.701 3.111 -5.980 1.00 89.61 C -ATOM 13407 C TYR A1668 3.437 4.418 -5.228 1.00 89.61 C -ATOM 13408 CB TYR A1668 5.183 2.944 -6.346 1.00 89.61 C -ATOM 13409 O TYR A1668 2.971 5.400 -5.799 1.00 89.61 O -ATOM 13410 CG TYR A1668 5.805 4.113 -7.091 1.00 89.61 C -ATOM 13411 CD1 TYR A1668 5.463 4.352 -8.436 1.00 89.61 C -ATOM 13412 CD2 TYR A1668 6.727 4.962 -6.444 1.00 89.61 C -ATOM 13413 CE1 TYR A1668 6.045 5.421 -9.138 1.00 89.61 C -ATOM 13414 CE2 TYR A1668 7.318 6.034 -7.148 1.00 89.61 C -ATOM 13415 OH TYR A1668 7.559 7.253 -9.217 1.00 89.61 O -ATOM 13416 CZ TYR A1668 6.975 6.263 -8.499 1.00 89.61 C -ATOM 13417 N TYR A1669 3.710 4.428 -3.925 1.00 84.71 N -ATOM 13418 CA TYR A1669 3.510 5.605 -3.082 1.00 84.71 C -ATOM 13419 C TYR A1669 4.706 6.558 -3.187 1.00 84.71 C -ATOM 13420 CB TYR A1669 3.289 5.144 -1.637 1.00 84.71 C -ATOM 13421 O TYR A1669 5.822 6.173 -2.834 1.00 84.71 O -ATOM 13422 CG TYR A1669 3.044 6.277 -0.666 1.00 84.71 C -ATOM 13423 CD1 TYR A1669 4.079 6.728 0.178 1.00 84.71 C -ATOM 13424 CD2 TYR A1669 1.780 6.894 -0.629 1.00 84.71 C -ATOM 13425 CE1 TYR A1669 3.837 7.772 1.092 1.00 84.71 C -ATOM 13426 CE2 TYR A1669 1.538 7.943 0.273 1.00 84.71 C -ATOM 13427 OH TYR A1669 2.310 9.394 2.001 1.00 84.71 O -ATOM 13428 CZ TYR A1669 2.563 8.375 1.140 1.00 84.71 C -ATOM 13429 N ASN A1670 4.469 7.800 -3.612 1.00 81.50 N -ATOM 13430 CA ASN A1670 5.461 8.872 -3.584 1.00 81.50 C -ATOM 13431 C ASN A1670 5.194 9.772 -2.370 1.00 81.50 C -ATOM 13432 CB ASN A1670 5.427 9.634 -4.923 1.00 81.50 C -ATOM 13433 O ASN A1670 4.252 10.562 -2.364 1.00 81.50 O -ATOM 13434 CG ASN A1670 6.447 10.762 -4.995 1.00 81.50 C -ATOM 13435 ND2 ASN A1670 6.591 11.381 -6.142 1.00 81.50 N -ATOM 13436 OD1 ASN A1670 7.116 11.105 -4.029 1.00 81.50 O -ATOM 13437 N GLY A1671 6.027 9.671 -1.333 1.00 78.70 N -ATOM 13438 CA GLY A1671 5.850 10.422 -0.091 1.00 78.70 C -ATOM 13439 C GLY A1671 6.184 11.915 -0.155 1.00 78.70 C -ATOM 13440 O GLY A1671 5.936 12.585 0.840 1.00 78.70 O -ATOM 13441 N LYS A1672 6.706 12.441 -1.278 1.00 77.29 N -ATOM 13442 CA LYS A1672 6.920 13.891 -1.465 1.00 77.29 C -ATOM 13443 C LYS A1672 5.568 14.601 -1.626 1.00 77.29 C -ATOM 13444 CB LYS A1672 7.846 14.179 -2.669 1.00 77.29 C -ATOM 13445 O LYS A1672 5.173 15.396 -0.780 1.00 77.29 O -ATOM 13446 CG LYS A1672 9.212 13.464 -2.661 1.00 77.29 C -ATOM 13447 CD LYS A1672 10.023 13.876 -3.905 1.00 77.29 C -ATOM 13448 CE LYS A1672 11.142 12.882 -4.240 1.00 77.29 C -ATOM 13449 NZ LYS A1672 11.859 13.282 -5.477 1.00 77.29 N -ATOM 13450 N ILE A1673 4.824 14.198 -2.662 1.00 78.58 N -ATOM 13451 CA ILE A1673 3.450 14.641 -2.986 1.00 78.58 C -ATOM 13452 C ILE A1673 2.361 13.848 -2.239 1.00 78.58 C -ATOM 13453 CB ILE A1673 3.213 14.596 -4.515 1.00 78.58 C -ATOM 13454 O ILE A1673 1.173 14.104 -2.390 1.00 78.58 O -ATOM 13455 CG1 ILE A1673 3.333 13.157 -5.074 1.00 78.58 C -ATOM 13456 CG2 ILE A1673 4.176 15.561 -5.229 1.00 78.58 C -ATOM 13457 CD1 ILE A1673 2.923 13.026 -6.546 1.00 78.58 C -ATOM 13458 N HIS A1674 2.758 12.834 -1.466 1.00 72.42 N -ATOM 13459 CA HIS A1674 1.895 11.947 -0.678 1.00 72.42 C -ATOM 13460 C HIS A1674 0.782 11.194 -1.441 1.00 72.42 C -ATOM 13461 CB HIS A1674 1.389 12.712 0.543 1.00 72.42 C -ATOM 13462 O HIS A1674 -0.135 10.646 -0.815 1.00 72.42 O -ATOM 13463 CG HIS A1674 2.478 13.056 1.523 1.00 72.42 C -ATOM 13464 CD2 HIS A1674 2.823 14.313 1.939 1.00 72.42 C -ATOM 13465 ND1 HIS A1674 3.123 12.161 2.347 1.00 72.42 N -ATOM 13466 CE1 HIS A1674 3.822 12.857 3.253 1.00 72.42 C -ATOM 13467 NE2 HIS A1674 3.597 14.169 3.099 1.00 72.42 N -ATOM 13468 N ALA A1675 0.900 11.104 -2.765 1.00 76.05 N -ATOM 13469 CA ALA A1675 -0.015 10.411 -3.664 1.00 76.05 C -ATOM 13470 C ALA A1675 0.535 9.044 -4.120 1.00 76.05 C -ATOM 13471 CB ALA A1675 -0.315 11.347 -4.844 1.00 76.05 C -ATOM 13472 O ALA A1675 1.687 8.683 -3.860 1.00 76.05 O -ATOM 13473 N TYR A1676 -0.305 8.281 -4.821 1.00 82.78 N -ATOM 13474 CA TYR A1676 0.128 7.119 -5.594 1.00 82.78 C -ATOM 13475 C TYR A1676 0.383 7.541 -7.041 1.00 82.78 C -ATOM 13476 CB TYR A1676 -0.901 5.987 -5.493 1.00 82.78 C -ATOM 13477 O TYR A1676 -0.455 8.207 -7.639 1.00 82.78 O -ATOM 13478 CG TYR A1676 -0.815 5.232 -4.182 1.00 82.78 C -ATOM 13479 CD1 TYR A1676 0.059 4.135 -4.071 1.00 82.78 C -ATOM 13480 CD2 TYR A1676 -1.570 5.645 -3.067 1.00 82.78 C -ATOM 13481 CE1 TYR A1676 0.189 3.457 -2.846 1.00 82.78 C -ATOM 13482 CE2 TYR A1676 -1.452 4.963 -1.839 1.00 82.78 C -ATOM 13483 OH TYR A1676 -0.444 3.191 -0.559 1.00 82.78 O -ATOM 13484 CZ TYR A1676 -0.564 3.869 -1.729 1.00 82.78 C -ATOM 13485 N VAL A1677 1.532 7.146 -7.584 1.00 86.15 N -ATOM 13486 CA VAL A1677 1.952 7.418 -8.965 1.00 86.15 C -ATOM 13487 C VAL A1677 1.970 6.094 -9.726 1.00 86.15 C -ATOM 13488 CB VAL A1677 3.323 8.128 -8.999 1.00 86.15 C -ATOM 13489 O VAL A1677 2.389 5.071 -9.174 1.00 86.15 O -ATOM 13490 CG1 VAL A1677 3.721 8.553 -10.416 1.00 86.15 C -ATOM 13491 CG2 VAL A1677 3.325 9.398 -8.133 1.00 86.15 C -ATOM 13492 N ASP A1678 1.491 6.094 -10.969 1.00 90.18 N -ATOM 13493 CA ASP A1678 1.545 4.920 -11.846 1.00 90.18 C -ATOM 13494 C ASP A1678 3.007 4.537 -12.169 1.00 90.18 C -ATOM 13495 CB ASP A1678 0.718 5.160 -13.124 1.00 90.18 C -ATOM 13496 O ASP A1678 3.916 5.368 -12.131 1.00 90.18 O -ATOM 13497 CG ASP A1678 -0.786 5.365 -12.875 1.00 90.18 C -ATOM 13498 OD1 ASP A1678 -1.414 4.534 -12.176 1.00 90.18 O -ATOM 13499 OD2 ASP A1678 -1.356 6.340 -13.414 1.00 90.18 O -ATOM 13500 N TYR A1679 3.270 3.265 -12.473 1.00 92.66 N -ATOM 13501 CA TYR A1679 4.593 2.843 -12.942 1.00 92.66 C -ATOM 13502 C TYR A1679 4.897 3.466 -14.315 1.00 92.66 C -ATOM 13503 CB TYR A1679 4.691 1.316 -13.075 1.00 92.66 C -ATOM 13504 O TYR A1679 4.010 3.480 -15.176 1.00 92.66 O -ATOM 13505 CG TYR A1679 4.627 0.455 -11.825 1.00 92.66 C -ATOM 13506 CD1 TYR A1679 4.506 0.996 -10.527 1.00 92.66 C -ATOM 13507 CD2 TYR A1679 4.669 -0.941 -11.999 1.00 92.66 C -ATOM 13508 CE1 TYR A1679 4.389 0.138 -9.416 1.00 92.66 C -ATOM 13509 CE2 TYR A1679 4.530 -1.800 -10.897 1.00 92.66 C -ATOM 13510 OH TYR A1679 4.164 -2.087 -8.561 1.00 92.66 O -ATOM 13511 CZ TYR A1679 4.379 -1.259 -9.607 1.00 92.66 C -ATOM 13512 N PRO A1680 6.151 3.877 -14.584 1.00 91.31 N -ATOM 13513 CA PRO A1680 6.587 4.195 -15.938 1.00 91.31 C -ATOM 13514 C PRO A1680 6.275 3.035 -16.891 1.00 91.31 C -ATOM 13515 CB PRO A1680 8.096 4.462 -15.841 1.00 91.31 C -ATOM 13516 O PRO A1680 6.540 1.873 -16.575 1.00 91.31 O -ATOM 13517 CG PRO A1680 8.291 4.880 -14.384 1.00 91.31 C -ATOM 13518 CD PRO A1680 7.254 4.036 -13.647 1.00 91.31 C -ATOM 13519 N ILE A1681 5.748 3.332 -18.082 1.00 91.64 N -ATOM 13520 CA ILE A1681 5.421 2.301 -19.085 1.00 91.64 C -ATOM 13521 C ILE A1681 6.651 1.450 -19.454 1.00 91.64 C -ATOM 13522 CB ILE A1681 4.748 2.957 -20.313 1.00 91.64 C -ATOM 13523 O ILE A1681 6.526 0.255 -19.707 1.00 91.64 O -ATOM 13524 CG1 ILE A1681 4.198 1.945 -21.342 1.00 91.64 C -ATOM 13525 CG2 ILE A1681 5.686 3.942 -21.036 1.00 91.64 C -ATOM 13526 CD1 ILE A1681 3.142 0.984 -20.779 1.00 91.64 C -ATOM 13527 N TYR A1682 7.844 2.045 -19.384 1.00 92.25 N -ATOM 13528 CA TYR A1682 9.136 1.388 -19.579 1.00 92.25 C -ATOM 13529 C TYR A1682 9.413 0.284 -18.543 1.00 92.25 C -ATOM 13530 CB TYR A1682 10.236 2.457 -19.540 1.00 92.25 C -ATOM 13531 O TYR A1682 9.796 -0.819 -18.925 1.00 92.25 O -ATOM 13532 CG TYR A1682 9.915 3.733 -20.305 1.00 92.25 C -ATOM 13533 CD1 TYR A1682 9.798 3.695 -21.707 1.00 92.25 C -ATOM 13534 CD2 TYR A1682 9.720 4.949 -19.616 1.00 92.25 C -ATOM 13535 CE1 TYR A1682 9.474 4.866 -22.418 1.00 92.25 C -ATOM 13536 CE2 TYR A1682 9.382 6.119 -20.326 1.00 92.25 C -ATOM 13537 OH TYR A1682 8.890 7.180 -22.428 1.00 92.25 O -ATOM 13538 CZ TYR A1682 9.246 6.073 -21.730 1.00 92.25 C -ATOM 13539 N ASP A1683 9.148 0.534 -17.254 1.00 93.64 N -ATOM 13540 CA ASP A1683 9.261 -0.475 -16.187 1.00 93.64 C -ATOM 13541 C ASP A1683 8.295 -1.639 -16.442 1.00 93.64 C -ATOM 13542 CB ASP A1683 8.908 0.126 -14.811 1.00 93.64 C -ATOM 13543 O ASP A1683 8.655 -2.804 -16.284 1.00 93.64 O -ATOM 13544 CG ASP A1683 10.015 0.907 -14.107 1.00 93.64 C -ATOM 13545 OD1 ASP A1683 10.988 1.333 -14.764 1.00 93.64 O -ATOM 13546 OD2 ASP A1683 9.859 1.087 -12.875 1.00 93.64 O -ATOM 13547 N VAL A1684 7.063 -1.341 -16.869 1.00 94.80 N -ATOM 13548 CA VAL A1684 6.052 -2.366 -17.170 1.00 94.80 C -ATOM 13549 C VAL A1684 6.479 -3.214 -18.372 1.00 94.80 C -ATOM 13550 CB VAL A1684 4.660 -1.732 -17.367 1.00 94.80 C -ATOM 13551 O VAL A1684 6.407 -4.440 -18.304 1.00 94.80 O -ATOM 13552 CG1 VAL A1684 3.586 -2.776 -17.697 1.00 94.80 C -ATOM 13553 CG2 VAL A1684 4.217 -1.016 -16.083 1.00 94.80 C -ATOM 13554 N LEU A1685 6.998 -2.597 -19.439 1.00 93.27 N -ATOM 13555 CA LEU A1685 7.567 -3.299 -20.596 1.00 93.27 C -ATOM 13556 C LEU A1685 8.777 -4.168 -20.209 1.00 93.27 C -ATOM 13557 CB LEU A1685 7.952 -2.263 -21.672 1.00 93.27 C -ATOM 13558 O LEU A1685 8.890 -5.302 -20.678 1.00 93.27 O -ATOM 13559 CG LEU A1685 6.754 -1.657 -22.428 1.00 93.27 C -ATOM 13560 CD1 LEU A1685 7.200 -0.419 -23.209 1.00 93.27 C -ATOM 13561 CD2 LEU A1685 6.160 -2.653 -23.429 1.00 93.27 C -ATOM 13562 N GLN A1686 9.641 -3.687 -19.312 1.00 93.84 N -ATOM 13563 CA GLN A1686 10.776 -4.443 -18.778 1.00 93.84 C -ATOM 13564 C GLN A1686 10.319 -5.649 -17.935 1.00 93.84 C -ATOM 13565 CB GLN A1686 11.672 -3.469 -17.992 1.00 93.84 C -ATOM 13566 O GLN A1686 10.822 -6.761 -18.121 1.00 93.84 O -ATOM 13567 CG GLN A1686 12.860 -4.123 -17.275 1.00 93.84 C -ATOM 13568 CD GLN A1686 13.911 -4.748 -18.191 1.00 93.84 C -ATOM 13569 NE2 GLN A1686 14.936 -5.336 -17.618 1.00 93.84 N -ATOM 13570 OE1 GLN A1686 13.823 -4.767 -19.408 1.00 93.84 O -ATOM 13571 N MET A1687 9.322 -5.475 -17.059 1.00 95.85 N -ATOM 13572 CA MET A1687 8.712 -6.567 -16.289 1.00 95.85 C -ATOM 13573 C MET A1687 8.078 -7.619 -17.212 1.00 95.85 C -ATOM 13574 CB MET A1687 7.658 -6.014 -15.320 1.00 95.85 C -ATOM 13575 O MET A1687 8.375 -8.805 -17.076 1.00 95.85 O -ATOM 13576 CG MET A1687 8.256 -5.224 -14.154 1.00 95.85 C -ATOM 13577 SD MET A1687 6.996 -4.474 -13.087 1.00 95.85 S -ATOM 13578 CE MET A1687 8.035 -3.242 -12.267 1.00 95.85 C -ATOM 13579 N VAL A1688 7.275 -7.206 -18.201 1.00 95.06 N -ATOM 13580 CA VAL A1688 6.722 -8.093 -19.249 1.00 95.06 C -ATOM 13581 C VAL A1688 7.850 -8.812 -20.010 1.00 95.06 C -ATOM 13582 CB VAL A1688 5.824 -7.279 -20.210 1.00 95.06 C -ATOM 13583 O VAL A1688 7.742 -10.001 -20.315 1.00 95.06 O -ATOM 13584 CG1 VAL A1688 5.355 -8.079 -21.432 1.00 95.06 C -ATOM 13585 CG2 VAL A1688 4.546 -6.783 -19.518 1.00 95.06 C -ATOM 13586 N GLY A1689 8.977 -8.131 -20.238 1.00 92.28 N -ATOM 13587 CA GLY A1689 10.194 -8.677 -20.839 1.00 92.28 C -ATOM 13588 C GLY A1689 10.754 -9.926 -20.143 1.00 92.28 C -ATOM 13589 O GLY A1689 11.317 -10.781 -20.828 1.00 92.28 O -ATOM 13590 N HIS A1690 10.540 -10.088 -18.830 1.00 94.70 N -ATOM 13591 CA HIS A1690 11.014 -11.247 -18.058 1.00 94.70 C -ATOM 13592 C HIS A1690 10.239 -12.545 -18.350 1.00 94.70 C -ATOM 13593 CB HIS A1690 10.992 -10.932 -16.552 1.00 94.70 C -ATOM 13594 O HIS A1690 10.716 -13.627 -18.002 1.00 94.70 O -ATOM 13595 CG HIS A1690 12.046 -9.952 -16.110 1.00 94.70 C -ATOM 13596 CD2 HIS A1690 13.010 -10.179 -15.166 1.00 94.70 C -ATOM 13597 ND1 HIS A1690 12.244 -8.676 -16.589 1.00 94.70 N -ATOM 13598 CE1 HIS A1690 13.319 -8.169 -15.974 1.00 94.70 C -ATOM 13599 NE2 HIS A1690 13.805 -9.037 -15.076 1.00 94.70 N -ATOM 13600 N ALA A1691 9.076 -12.476 -19.011 1.00 94.95 N -ATOM 13601 CA ALA A1691 8.353 -13.645 -19.516 1.00 94.95 C -ATOM 13602 C ALA A1691 8.982 -14.114 -20.844 1.00 94.95 C -ATOM 13603 CB ALA A1691 6.862 -13.301 -19.627 1.00 94.95 C -ATOM 13604 O ALA A1691 8.458 -13.842 -21.931 1.00 94.95 O -ATOM 13605 N ASN A1692 10.173 -14.719 -20.774 1.00 92.54 N -ATOM 13606 CA ASN A1692 10.974 -15.090 -21.944 1.00 92.54 C -ATOM 13607 C ASN A1692 11.986 -16.210 -21.633 1.00 92.54 C -ATOM 13608 CB ASN A1692 11.716 -13.830 -22.429 1.00 92.54 C -ATOM 13609 O ASN A1692 13.027 -15.958 -21.028 1.00 92.54 O -ATOM 13610 CG ASN A1692 12.369 -14.026 -23.783 1.00 92.54 C -ATOM 13611 ND2 ASN A1692 13.500 -13.405 -24.013 1.00 92.54 N -ATOM 13612 OD1 ASN A1692 11.864 -14.712 -24.654 1.00 92.54 O -ATOM 13613 N ARG A1693 11.721 -17.443 -22.082 1.00 90.21 N -ATOM 13614 CA ARG A1693 12.624 -18.601 -21.909 1.00 90.21 C -ATOM 13615 C ARG A1693 12.828 -19.349 -23.242 1.00 90.21 C -ATOM 13616 CB ARG A1693 12.095 -19.500 -20.772 1.00 90.21 C -ATOM 13617 O ARG A1693 12.419 -20.503 -23.358 1.00 90.21 O -ATOM 13618 CG ARG A1693 12.258 -18.865 -19.378 1.00 90.21 C -ATOM 13619 CD ARG A1693 11.588 -19.681 -18.264 1.00 90.21 C -ATOM 13620 NE ARG A1693 12.194 -21.015 -18.060 1.00 90.21 N -ATOM 13621 NH1 ARG A1693 10.283 -22.313 -18.093 1.00 90.21 N -ATOM 13622 NH2 ARG A1693 12.207 -23.230 -17.554 1.00 90.21 N -ATOM 13623 CZ ARG A1693 11.557 -22.164 -17.903 1.00 90.21 C -ATOM 13624 N PRO A1694 13.492 -18.734 -24.243 1.00 87.08 N -ATOM 13625 CA PRO A1694 13.555 -19.223 -25.634 1.00 87.08 C -ATOM 13626 C PRO A1694 14.257 -20.575 -25.843 1.00 87.08 C -ATOM 13627 CB PRO A1694 14.277 -18.115 -26.418 1.00 87.08 C -ATOM 13628 O PRO A1694 14.246 -21.102 -26.949 1.00 87.08 O -ATOM 13629 CG PRO A1694 15.122 -17.412 -25.360 1.00 87.08 C -ATOM 13630 CD PRO A1694 14.218 -17.475 -24.133 1.00 87.08 C -ATOM 13631 N LEU A1695 14.884 -21.137 -24.806 1.00 86.43 N -ATOM 13632 CA LEU A1695 15.514 -22.461 -24.837 1.00 86.43 C -ATOM 13633 C LEU A1695 14.615 -23.572 -24.256 1.00 86.43 C -ATOM 13634 CB LEU A1695 16.856 -22.388 -24.075 1.00 86.43 C -ATOM 13635 O LEU A1695 15.038 -24.726 -24.214 1.00 86.43 O -ATOM 13636 CG LEU A1695 17.866 -21.338 -24.577 1.00 86.43 C -ATOM 13637 CD1 LEU A1695 19.118 -21.381 -23.700 1.00 86.43 C -ATOM 13638 CD2 LEU A1695 18.287 -21.570 -26.029 1.00 86.43 C -ATOM 13639 N GLN A1696 13.446 -23.228 -23.695 1.00 87.71 N -ATOM 13640 CA GLN A1696 12.679 -24.108 -22.797 1.00 87.71 C -ATOM 13641 C GLN A1696 11.148 -23.964 -22.884 1.00 87.71 C -ATOM 13642 CB GLN A1696 13.114 -23.831 -21.341 1.00 87.71 C -ATOM 13643 O GLN A1696 10.455 -24.908 -22.511 1.00 87.71 O -ATOM 13644 CG GLN A1696 14.555 -24.281 -21.039 1.00 87.71 C -ATOM 13645 CD GLN A1696 15.020 -23.977 -19.618 1.00 87.71 C -ATOM 13646 NE2 GLN A1696 16.007 -24.686 -19.120 1.00 87.71 N -ATOM 13647 OE1 GLN A1696 14.531 -23.098 -18.923 1.00 87.71 O -ATOM 13648 N ASP A1697 10.617 -22.818 -23.322 1.00 89.53 N -ATOM 13649 CA ASP A1697 9.176 -22.563 -23.428 1.00 89.53 C -ATOM 13650 C ASP A1697 8.788 -22.066 -24.829 1.00 89.53 C -ATOM 13651 CB ASP A1697 8.730 -21.499 -22.411 1.00 89.53 C -ATOM 13652 O ASP A1697 9.387 -21.120 -25.338 1.00 89.53 O -ATOM 13653 CG ASP A1697 8.820 -21.893 -20.939 1.00 89.53 C -ATOM 13654 OD1 ASP A1697 8.435 -23.025 -20.567 1.00 89.53 O -ATOM 13655 OD2 ASP A1697 9.142 -21.023 -20.101 1.00 89.53 O -ATOM 13656 N ASP A1698 7.727 -22.646 -25.398 1.00 89.01 N -ATOM 13657 CA ASP A1698 7.127 -22.229 -26.678 1.00 89.01 C -ATOM 13658 C ASP A1698 6.329 -20.911 -26.569 1.00 89.01 C -ATOM 13659 CB ASP A1698 6.186 -23.343 -27.177 1.00 89.01 C -ATOM 13660 O ASP A1698 6.060 -20.247 -27.567 1.00 89.01 O -ATOM 13661 CG ASP A1698 6.732 -24.753 -26.932 1.00 89.01 C -ATOM 13662 OD1 ASP A1698 7.510 -25.246 -27.776 1.00 89.01 O -ATOM 13663 OD2 ASP A1698 6.395 -25.305 -25.854 1.00 89.01 O -ATOM 13664 N GLU A1699 5.936 -20.538 -25.348 1.00 91.28 N -ATOM 13665 CA GLU A1699 5.120 -19.367 -25.015 1.00 91.28 C -ATOM 13666 C GLU A1699 5.599 -18.728 -23.699 1.00 91.28 C -ATOM 13667 CB GLU A1699 3.619 -19.748 -24.952 1.00 91.28 C -ATOM 13668 O GLU A1699 5.998 -19.418 -22.758 1.00 91.28 O -ATOM 13669 CG GLU A1699 3.273 -20.762 -23.838 1.00 91.28 C -ATOM 13670 CD GLU A1699 1.803 -21.216 -23.779 1.00 91.28 C -ATOM 13671 OE1 GLU A1699 1.467 -21.989 -22.843 1.00 91.28 O -ATOM 13672 OE2 GLU A1699 0.962 -20.792 -24.596 1.00 91.28 O -ATOM 13673 N GLY A1700 5.539 -17.400 -23.616 1.00 92.97 N -ATOM 13674 CA GLY A1700 5.645 -16.635 -22.376 1.00 92.97 C -ATOM 13675 C GLY A1700 4.273 -16.105 -21.965 1.00 92.97 C -ATOM 13676 O GLY A1700 3.415 -15.852 -22.809 1.00 92.97 O -ATOM 13677 N ARG A1701 4.045 -15.910 -20.667 1.00 96.21 N -ATOM 13678 CA ARG A1701 2.768 -15.414 -20.136 1.00 96.21 C -ATOM 13679 C ARG A1701 2.972 -14.209 -19.233 1.00 96.21 C -ATOM 13680 CB ARG A1701 2.029 -16.550 -19.416 1.00 96.21 C -ATOM 13681 O ARG A1701 3.900 -14.184 -18.427 1.00 96.21 O -ATOM 13682 CG ARG A1701 1.663 -17.681 -20.388 1.00 96.21 C -ATOM 13683 CD ARG A1701 0.695 -18.669 -19.737 1.00 96.21 C -ATOM 13684 NE ARG A1701 -0.099 -19.337 -20.764 1.00 96.21 N -ATOM 13685 NH1 ARG A1701 -0.199 -21.508 -20.025 1.00 96.21 N -ATOM 13686 NH2 ARG A1701 -0.912 -20.967 -22.062 1.00 96.21 N -ATOM 13687 CZ ARG A1701 -0.397 -20.600 -20.935 1.00 96.21 C -ATOM 13688 N CYS A1702 2.069 -13.236 -19.299 1.00 97.03 N -ATOM 13689 CA CYS A1702 2.043 -12.130 -18.352 1.00 97.03 C -ATOM 13690 C CYS A1702 0.624 -11.821 -17.861 1.00 97.03 C -ATOM 13691 CB CYS A1702 2.754 -10.913 -18.951 1.00 97.03 C -ATOM 13692 O CYS A1702 -0.317 -11.748 -18.649 1.00 97.03 O -ATOM 13693 SG CYS A1702 2.981 -9.675 -17.642 1.00 97.03 S -ATOM 13694 N VAL A1703 0.476 -11.621 -16.550 1.00 97.38 N -ATOM 13695 CA VAL A1703 -0.763 -11.155 -15.916 1.00 97.38 C -ATOM 13696 C VAL A1703 -0.489 -9.829 -15.216 1.00 97.38 C -ATOM 13697 CB VAL A1703 -1.342 -12.201 -14.944 1.00 97.38 C -ATOM 13698 O VAL A1703 0.199 -9.791 -14.199 1.00 97.38 O -ATOM 13699 CG1 VAL A1703 -2.629 -11.689 -14.282 1.00 97.38 C -ATOM 13700 CG2 VAL A1703 -1.697 -13.514 -15.657 1.00 97.38 C -ATOM 13701 N ILE A1704 -1.050 -8.743 -15.737 1.00 97.44 N -ATOM 13702 CA ILE A1704 -1.001 -7.417 -15.121 1.00 97.44 C -ATOM 13703 C ILE A1704 -2.290 -7.214 -14.335 1.00 97.44 C -ATOM 13704 CB ILE A1704 -0.774 -6.312 -16.177 1.00 97.44 C -ATOM 13705 O ILE A1704 -3.382 -7.294 -14.895 1.00 97.44 O -ATOM 13706 CG1 ILE A1704 0.504 -6.630 -16.988 1.00 97.44 C -ATOM 13707 CG2 ILE A1704 -0.693 -4.933 -15.491 1.00 97.44 C -ATOM 13708 CD1 ILE A1704 0.914 -5.544 -17.985 1.00 97.44 C -ATOM 13709 N MET A1705 -2.171 -6.951 -13.040 1.00 96.10 N -ATOM 13710 CA MET A1705 -3.283 -6.575 -12.171 1.00 96.10 C -ATOM 13711 C MET A1705 -3.142 -5.082 -11.880 1.00 96.10 C -ATOM 13712 CB MET A1705 -3.255 -7.431 -10.893 1.00 96.10 C -ATOM 13713 O MET A1705 -2.110 -4.674 -11.362 1.00 96.10 O -ATOM 13714 CG MET A1705 -3.291 -8.929 -11.206 1.00 96.10 C -ATOM 13715 SD MET A1705 -3.316 -10.004 -9.753 1.00 96.10 S -ATOM 13716 CE MET A1705 -3.241 -11.585 -10.627 1.00 96.10 C -ATOM 13717 N CYS A1706 -4.134 -4.261 -12.225 1.00 92.95 N -ATOM 13718 CA CYS A1706 -4.054 -2.798 -12.112 1.00 92.95 C -ATOM 13719 C CYS A1706 -5.361 -2.184 -11.584 1.00 92.95 C -ATOM 13720 CB CYS A1706 -3.651 -2.223 -13.484 1.00 92.95 C -ATOM 13721 O CYS A1706 -6.382 -2.863 -11.465 1.00 92.95 O -ATOM 13722 SG CYS A1706 -4.972 -2.436 -14.720 1.00 92.95 S -ATOM 13723 N GLN A1707 -5.362 -0.881 -11.293 1.00 88.85 N -ATOM 13724 CA GLN A1707 -6.603 -0.127 -11.075 1.00 88.85 C -ATOM 13725 C GLN A1707 -7.463 -0.111 -12.355 1.00 88.85 C -ATOM 13726 CB GLN A1707 -6.252 1.292 -10.590 1.00 88.85 C -ATOM 13727 O GLN A1707 -6.925 -0.035 -13.462 1.00 88.85 O -ATOM 13728 CG GLN A1707 -7.496 2.129 -10.238 1.00 88.85 C -ATOM 13729 CD GLN A1707 -7.150 3.436 -9.526 1.00 88.85 C -ATOM 13730 NE2 GLN A1707 -7.624 4.565 -9.997 1.00 88.85 N -ATOM 13731 OE1 GLN A1707 -6.479 3.453 -8.507 1.00 88.85 O -ATOM 13732 N GLY A1708 -8.793 -0.155 -12.207 1.00 83.06 N -ATOM 13733 CA GLY A1708 -9.747 -0.134 -13.327 1.00 83.06 C -ATOM 13734 C GLY A1708 -9.490 0.994 -14.336 1.00 83.06 C -ATOM 13735 O GLY A1708 -9.341 0.719 -15.522 1.00 83.06 O -ATOM 13736 N SER A1709 -9.296 2.232 -13.869 1.00 80.43 N -ATOM 13737 CA SER A1709 -9.044 3.413 -14.718 1.00 80.43 C -ATOM 13738 C SER A1709 -7.748 3.369 -15.548 1.00 80.43 C -ATOM 13739 CB SER A1709 -9.051 4.680 -13.852 1.00 80.43 C -ATOM 13740 O SER A1709 -7.589 4.171 -16.466 1.00 80.43 O -ATOM 13741 OG SER A1709 -8.013 4.634 -12.886 1.00 80.43 O -ATOM 13742 N LYS A1710 -6.824 2.437 -15.265 1.00 85.66 N -ATOM 13743 CA LYS A1710 -5.545 2.268 -15.986 1.00 85.66 C -ATOM 13744 C LYS A1710 -5.540 1.050 -16.932 1.00 85.66 C -ATOM 13745 CB LYS A1710 -4.377 2.232 -14.978 1.00 85.66 C -ATOM 13746 O LYS A1710 -4.611 0.890 -17.722 1.00 85.66 O -ATOM 13747 CG LYS A1710 -4.375 3.335 -13.895 1.00 85.66 C -ATOM 13748 CD LYS A1710 -4.223 4.782 -14.401 1.00 85.66 C -ATOM 13749 CE LYS A1710 -4.322 5.726 -13.191 1.00 85.66 C -ATOM 13750 NZ LYS A1710 -3.972 7.134 -13.498 1.00 85.66 N -ATOM 13751 N LYS A1711 -6.588 0.212 -16.895 1.00 87.59 N -ATOM 13752 CA LYS A1711 -6.783 -0.995 -17.731 1.00 87.59 C -ATOM 13753 C LYS A1711 -6.570 -0.704 -19.218 1.00 87.59 C -ATOM 13754 CB LYS A1711 -8.214 -1.499 -17.459 1.00 87.59 C -ATOM 13755 O LYS A1711 -5.755 -1.358 -19.868 1.00 87.59 O -ATOM 13756 CG LYS A1711 -8.790 -2.608 -18.363 1.00 87.59 C -ATOM 13757 CD LYS A1711 -10.292 -2.784 -18.035 1.00 87.59 C -ATOM 13758 CE LYS A1711 -11.156 -3.173 -19.248 1.00 87.59 C -ATOM 13759 NZ LYS A1711 -12.522 -2.590 -19.132 1.00 87.59 N -ATOM 13760 N ASP A1712 -7.283 0.286 -19.747 1.00 83.12 N -ATOM 13761 CA ASP A1712 -7.303 0.557 -21.185 1.00 83.12 C -ATOM 13762 C ASP A1712 -6.078 1.359 -21.669 1.00 83.12 C -ATOM 13763 CB ASP A1712 -8.674 1.125 -21.576 1.00 83.12 C -ATOM 13764 O ASP A1712 -5.662 1.202 -22.816 1.00 83.12 O -ATOM 13765 CG ASP A1712 -9.739 0.035 -21.359 1.00 83.12 C -ATOM 13766 OD1 ASP A1712 -9.856 -0.860 -22.239 1.00 83.12 O -ATOM 13767 OD2 ASP A1712 -10.320 -0.013 -20.251 1.00 83.12 O -ATOM 13768 N PHE A1713 -5.400 2.088 -20.769 1.00 86.94 N -ATOM 13769 CA PHE A1713 -4.056 2.632 -21.011 1.00 86.94 C -ATOM 13770 C PHE A1713 -3.046 1.507 -21.297 1.00 86.94 C -ATOM 13771 CB PHE A1713 -3.625 3.500 -19.814 1.00 86.94 C -ATOM 13772 O PHE A1713 -2.417 1.498 -22.357 1.00 86.94 O -ATOM 13773 CG PHE A1713 -2.156 3.884 -19.818 1.00 86.94 C -ATOM 13774 CD1 PHE A1713 -1.222 3.143 -19.065 1.00 86.94 C -ATOM 13775 CD2 PHE A1713 -1.717 4.971 -20.593 1.00 86.94 C -ATOM 13776 CE1 PHE A1713 0.143 3.481 -19.104 1.00 86.94 C -ATOM 13777 CE2 PHE A1713 -0.351 5.304 -20.636 1.00 86.94 C -ATOM 13778 CZ PHE A1713 0.580 4.557 -19.894 1.00 86.94 C -ATOM 13779 N PHE A1714 -2.943 0.511 -20.407 1.00 90.57 N -ATOM 13780 CA PHE A1714 -2.039 -0.629 -20.611 1.00 90.57 C -ATOM 13781 C PHE A1714 -2.449 -1.489 -21.810 1.00 90.57 C -ATOM 13782 CB PHE A1714 -1.954 -1.473 -19.331 1.00 90.57 C -ATOM 13783 O PHE A1714 -1.594 -1.916 -22.580 1.00 90.57 O -ATOM 13784 CG PHE A1714 -1.233 -0.784 -18.191 1.00 90.57 C -ATOM 13785 CD1 PHE A1714 0.100 -0.359 -18.357 1.00 90.57 C -ATOM 13786 CD2 PHE A1714 -1.896 -0.543 -16.974 1.00 90.57 C -ATOM 13787 CE1 PHE A1714 0.752 0.337 -17.325 1.00 90.57 C -ATOM 13788 CE2 PHE A1714 -1.243 0.156 -15.944 1.00 90.57 C -ATOM 13789 CZ PHE A1714 0.078 0.602 -16.121 1.00 90.57 C -ATOM 13790 N LYS A1715 -3.753 -1.697 -22.025 1.00 88.42 N -ATOM 13791 CA LYS A1715 -4.276 -2.403 -23.206 1.00 88.42 C -ATOM 13792 C LYS A1715 -3.853 -1.734 -24.515 1.00 88.42 C -ATOM 13793 CB LYS A1715 -5.798 -2.451 -23.084 1.00 88.42 C -ATOM 13794 O LYS A1715 -3.649 -2.437 -25.496 1.00 88.42 O -ATOM 13795 CG LYS A1715 -6.538 -3.253 -24.166 1.00 88.42 C -ATOM 13796 CD LYS A1715 -8.034 -3.042 -23.905 1.00 88.42 C -ATOM 13797 CE LYS A1715 -8.961 -3.540 -25.010 1.00 88.42 C -ATOM 13798 NZ LYS A1715 -10.331 -3.040 -24.725 1.00 88.42 N -ATOM 13799 N LYS A1716 -3.705 -0.407 -24.546 1.00 87.61 N -ATOM 13800 CA LYS A1716 -3.229 0.306 -25.734 1.00 87.61 C -ATOM 13801 C LYS A1716 -1.709 0.219 -25.881 1.00 87.61 C -ATOM 13802 CB LYS A1716 -3.773 1.739 -25.717 1.00 87.61 C -ATOM 13803 O LYS A1716 -1.218 -0.386 -26.830 1.00 87.61 O -ATOM 13804 CG LYS A1716 -3.560 2.390 -27.086 1.00 87.61 C -ATOM 13805 CD LYS A1716 -4.346 3.695 -27.185 1.00 87.61 C -ATOM 13806 CE LYS A1716 -4.243 4.211 -28.620 1.00 87.61 C -ATOM 13807 NZ LYS A1716 -5.068 5.424 -28.793 1.00 87.61 N -ATOM 13808 N PHE A1717 -0.962 0.761 -24.919 1.00 90.17 N -ATOM 13809 CA PHE A1717 0.489 0.969 -25.044 1.00 90.17 C -ATOM 13810 C PHE A1717 1.361 -0.287 -24.840 1.00 90.17 C -ATOM 13811 CB PHE A1717 0.909 2.129 -24.129 1.00 90.17 C -ATOM 13812 O PHE A1717 2.583 -0.189 -24.923 1.00 90.17 O -ATOM 13813 CG PHE A1717 0.339 3.479 -24.530 1.00 90.17 C -ATOM 13814 CD1 PHE A1717 0.824 4.135 -25.678 1.00 90.17 C -ATOM 13815 CD2 PHE A1717 -0.649 4.100 -23.744 1.00 90.17 C -ATOM 13816 CE1 PHE A1717 0.346 5.414 -26.019 1.00 90.17 C -ATOM 13817 CE2 PHE A1717 -1.126 5.380 -24.083 1.00 90.17 C -ATOM 13818 CZ PHE A1717 -0.619 6.043 -25.215 1.00 90.17 C -ATOM 13819 N LEU A1718 0.765 -1.461 -24.585 1.00 91.41 N -ATOM 13820 CA LEU A1718 1.475 -2.752 -24.578 1.00 91.41 C -ATOM 13821 C LEU A1718 1.241 -3.594 -25.848 1.00 91.41 C -ATOM 13822 CB LEU A1718 1.106 -3.546 -23.312 1.00 91.41 C -ATOM 13823 O LEU A1718 2.011 -4.522 -26.096 1.00 91.41 O -ATOM 13824 CG LEU A1718 1.440 -2.845 -21.980 1.00 91.41 C -ATOM 13825 CD1 LEU A1718 0.926 -3.696 -20.821 1.00 91.41 C -ATOM 13826 CD2 LEU A1718 2.942 -2.648 -21.776 1.00 91.41 C -ATOM 13827 N TYR A1719 0.210 -3.291 -26.648 1.00 90.16 N -ATOM 13828 CA TYR A1719 -0.029 -3.943 -27.945 1.00 90.16 C -ATOM 13829 C TYR A1719 0.388 -3.063 -29.134 1.00 90.16 C -ATOM 13830 CB TYR A1719 -1.501 -4.378 -28.074 1.00 90.16 C -ATOM 13831 O TYR A1719 0.899 -3.591 -30.121 1.00 90.16 O -ATOM 13832 CG TYR A1719 -1.983 -5.468 -27.123 1.00 90.16 C -ATOM 13833 CD1 TYR A1719 -1.218 -6.632 -26.902 1.00 90.16 C -ATOM 13834 CD2 TYR A1719 -3.240 -5.342 -26.500 1.00 90.16 C -ATOM 13835 CE1 TYR A1719 -1.692 -7.639 -26.039 1.00 90.16 C -ATOM 13836 CE2 TYR A1719 -3.709 -6.331 -25.615 1.00 90.16 C -ATOM 13837 OH TYR A1719 -3.373 -8.444 -24.531 1.00 90.16 O -ATOM 13838 CZ TYR A1719 -2.930 -7.483 -25.382 1.00 90.16 C -ATOM 13839 N GLU A1720 0.201 -1.742 -29.044 1.00 90.26 N -ATOM 13840 CA GLU A1720 0.721 -0.771 -30.016 1.00 90.26 C -ATOM 13841 C GLU A1720 2.208 -0.445 -29.742 1.00 90.26 C -ATOM 13842 CB GLU A1720 -0.126 0.522 -30.006 1.00 90.26 C -ATOM 13843 O GLU A1720 2.645 -0.485 -28.589 1.00 90.26 O -ATOM 13844 CG GLU A1720 -1.570 0.320 -30.506 1.00 90.26 C -ATOM 13845 CD GLU A1720 -2.392 1.625 -30.601 1.00 90.26 C -ATOM 13846 OE1 GLU A1720 -3.642 1.543 -30.627 1.00 90.26 O -ATOM 13847 OE2 GLU A1720 -1.804 2.728 -30.692 1.00 90.26 O -ATOM 13848 N PRO A1721 3.011 -0.096 -30.768 1.00 91.14 N -ATOM 13849 CA PRO A1721 4.382 0.372 -30.574 1.00 91.14 C -ATOM 13850 C PRO A1721 4.405 1.760 -29.908 1.00 91.14 C -ATOM 13851 CB PRO A1721 5.001 0.369 -31.973 1.00 91.14 C -ATOM 13852 O PRO A1721 3.578 2.627 -30.196 1.00 91.14 O -ATOM 13853 CG PRO A1721 3.808 0.656 -32.885 1.00 91.14 C -ATOM 13854 CD PRO A1721 2.657 -0.060 -32.179 1.00 91.14 C -ATOM 13855 N LEU A1722 5.373 1.993 -29.022 1.00 91.50 N -ATOM 13856 CA LEU A1722 5.358 3.132 -28.104 1.00 91.50 C -ATOM 13857 C LEU A1722 5.765 4.450 -28.805 1.00 91.50 C -ATOM 13858 CB LEU A1722 6.282 2.788 -26.919 1.00 91.50 C -ATOM 13859 O LEU A1722 6.769 4.464 -29.516 1.00 91.50 O -ATOM 13860 CG LEU A1722 6.113 3.704 -25.695 1.00 91.50 C -ATOM 13861 CD1 LEU A1722 4.806 3.428 -24.947 1.00 91.50 C -ATOM 13862 CD2 LEU A1722 7.264 3.470 -24.719 1.00 91.50 C -ATOM 13863 N PRO A1723 5.038 5.570 -28.641 1.00 92.98 N -ATOM 13864 CA PRO A1723 5.550 6.892 -29.001 1.00 92.98 C -ATOM 13865 C PRO A1723 6.565 7.374 -27.958 1.00 92.98 C -ATOM 13866 CB PRO A1723 4.319 7.800 -29.060 1.00 92.98 C -ATOM 13867 O PRO A1723 6.335 7.219 -26.760 1.00 92.98 O -ATOM 13868 CG PRO A1723 3.381 7.177 -28.026 1.00 92.98 C -ATOM 13869 CD PRO A1723 3.712 5.683 -28.051 1.00 92.98 C -ATOM 13870 N VAL A1724 7.665 7.985 -28.403 1.00 93.99 N -ATOM 13871 CA VAL A1724 8.640 8.644 -27.513 1.00 93.99 C -ATOM 13872 C VAL A1724 8.821 10.110 -27.873 1.00 93.99 C -ATOM 13873 CB VAL A1724 9.996 7.920 -27.452 1.00 93.99 C -ATOM 13874 O VAL A1724 8.959 10.462 -29.043 1.00 93.99 O -ATOM 13875 CG1 VAL A1724 9.834 6.584 -26.724 1.00 93.99 C -ATOM 13876 CG2 VAL A1724 10.644 7.679 -28.823 1.00 93.99 C -ATOM 13877 N GLU A1725 8.844 10.956 -26.853 1.00 94.31 N -ATOM 13878 CA GLU A1725 8.994 12.406 -26.958 1.00 94.31 C -ATOM 13879 C GLU A1725 10.259 12.836 -26.201 1.00 94.31 C -ATOM 13880 CB GLU A1725 7.733 13.104 -26.407 1.00 94.31 C -ATOM 13881 O GLU A1725 10.657 12.188 -25.232 1.00 94.31 O -ATOM 13882 CG GLU A1725 6.407 12.704 -27.085 1.00 94.31 C -ATOM 13883 CD GLU A1725 6.272 13.112 -28.559 1.00 94.31 C -ATOM 13884 OE1 GLU A1725 5.201 12.869 -29.162 1.00 94.31 O -ATOM 13885 OE2 GLU A1725 7.227 13.612 -29.192 1.00 94.31 O -ATOM 13886 N SER A1726 10.904 13.912 -26.651 1.00 94.81 N -ATOM 13887 CA SER A1726 11.938 14.599 -25.867 1.00 94.81 C -ATOM 13888 C SER A1726 11.323 15.320 -24.663 1.00 94.81 C -ATOM 13889 CB SER A1726 12.661 15.631 -26.733 1.00 94.81 C -ATOM 13890 O SER A1726 10.170 15.743 -24.744 1.00 94.81 O -ATOM 13891 OG SER A1726 13.700 16.232 -25.997 1.00 94.81 O -ATOM 13892 N HIS A1727 12.123 15.498 -23.609 1.00 92.87 N -ATOM 13893 CA HIS A1727 11.861 16.370 -22.453 1.00 92.87 C -ATOM 13894 C HIS A1727 13.027 17.365 -22.220 1.00 92.87 C -ATOM 13895 CB HIS A1727 11.602 15.505 -21.205 1.00 92.87 C -ATOM 13896 O HIS A1727 13.236 17.859 -21.111 1.00 92.87 O -ATOM 13897 CG HIS A1727 10.430 14.559 -21.303 1.00 92.87 C -ATOM 13898 CD2 HIS A1727 9.223 14.698 -20.670 1.00 92.87 C -ATOM 13899 ND1 HIS A1727 10.397 13.356 -21.976 1.00 92.87 N -ATOM 13900 CE1 HIS A1727 9.198 12.793 -21.753 1.00 92.87 C -ATOM 13901 NE2 HIS A1727 8.454 13.559 -20.941 1.00 92.87 N -ATOM 13902 N LEU A1728 13.875 17.592 -23.236 1.00 93.84 N -ATOM 13903 CA LEU A1728 15.089 18.414 -23.121 1.00 93.84 C -ATOM 13904 C LEU A1728 14.779 19.901 -22.870 1.00 93.84 C -ATOM 13905 CB LEU A1728 15.933 18.190 -24.390 1.00 93.84 C -ATOM 13906 O LEU A1728 15.570 20.597 -22.236 1.00 93.84 O -ATOM 13907 CG LEU A1728 17.237 19.006 -24.474 1.00 93.84 C -ATOM 13908 CD1 LEU A1728 18.191 18.735 -23.308 1.00 93.84 C -ATOM 13909 CD2 LEU A1728 17.966 18.648 -25.770 1.00 93.84 C -ATOM 13910 N ASP A1729 13.605 20.354 -23.297 1.00 88.42 N -ATOM 13911 CA ASP A1729 13.024 21.667 -23.018 1.00 88.42 C -ATOM 13912 C ASP A1729 12.834 21.941 -21.515 1.00 88.42 C -ATOM 13913 CB ASP A1729 11.692 21.784 -23.791 1.00 88.42 C -ATOM 13914 O ASP A1729 12.893 23.092 -21.094 1.00 88.42 O -ATOM 13915 CG ASP A1729 10.662 20.677 -23.500 1.00 88.42 C -ATOM 13916 OD1 ASP A1729 11.051 19.483 -23.546 1.00 88.42 O -ATOM 13917 OD2 ASP A1729 9.482 21.031 -23.295 1.00 88.42 O -ATOM 13918 N HIS A1730 12.685 20.904 -20.683 1.00 86.34 N -ATOM 13919 CA HIS A1730 12.593 21.037 -19.222 1.00 86.34 C -ATOM 13920 C HIS A1730 13.956 20.969 -18.500 1.00 86.34 C -ATOM 13921 CB HIS A1730 11.631 19.969 -18.675 1.00 86.34 C -ATOM 13922 O HIS A1730 14.012 21.134 -17.284 1.00 86.34 O -ATOM 13923 CG HIS A1730 10.236 19.990 -19.258 1.00 86.34 C -ATOM 13924 CD2 HIS A1730 9.326 18.970 -19.190 1.00 86.34 C -ATOM 13925 ND1 HIS A1730 9.652 20.995 -19.996 1.00 86.34 N -ATOM 13926 CE1 HIS A1730 8.440 20.572 -20.389 1.00 86.34 C -ATOM 13927 NE2 HIS A1730 8.179 19.350 -19.895 1.00 86.34 N -ATOM 13928 N CYS A1731 15.058 20.698 -19.212 1.00 88.70 N -ATOM 13929 CA CYS A1731 16.377 20.422 -18.618 1.00 88.70 C -ATOM 13930 C CYS A1731 17.527 21.166 -19.336 1.00 88.70 C -ATOM 13931 CB CYS A1731 16.556 18.893 -18.570 1.00 88.70 C -ATOM 13932 O CYS A1731 18.677 20.725 -19.351 1.00 88.70 O -ATOM 13933 SG CYS A1731 17.763 18.411 -17.300 1.00 88.70 S -ATOM 13934 N MET A1732 17.225 22.289 -19.993 1.00 90.21 N -ATOM 13935 CA MET A1732 18.133 22.886 -20.977 1.00 90.21 C -ATOM 13936 C MET A1732 19.315 23.660 -20.360 1.00 90.21 C -ATOM 13937 CB MET A1732 17.301 23.735 -21.950 1.00 90.21 C -ATOM 13938 O MET A1732 20.422 23.634 -20.909 1.00 90.21 O -ATOM 13939 CG MET A1732 18.059 23.948 -23.262 1.00 90.21 C -ATOM 13940 SD MET A1732 17.018 24.387 -24.676 1.00 90.21 S -ATOM 13941 CE MET A1732 16.650 26.112 -24.300 1.00 90.21 C -ATOM 13942 N HIS A1733 19.114 24.299 -19.201 1.00 94.44 N -ATOM 13943 CA HIS A1733 20.060 25.218 -18.547 1.00 94.44 C -ATOM 13944 C HIS A1733 21.442 24.605 -18.282 1.00 94.44 C -ATOM 13945 CB HIS A1733 19.439 25.707 -17.227 1.00 94.44 C -ATOM 13946 O HIS A1733 22.462 25.179 -18.667 1.00 94.44 O -ATOM 13947 CG HIS A1733 18.072 26.331 -17.367 1.00 94.44 C -ATOM 13948 CD2 HIS A1733 17.768 27.649 -17.194 1.00 94.44 C -ATOM 13949 ND1 HIS A1733 16.908 25.631 -17.694 1.00 94.44 N -ATOM 13950 CE1 HIS A1733 15.926 26.550 -17.698 1.00 94.44 C -ATOM 13951 NE2 HIS A1733 16.412 27.767 -17.404 1.00 94.44 N -ATOM 13952 N ASP A1734 21.501 23.412 -17.682 1.00 93.07 N -ATOM 13953 CA ASP A1734 22.769 22.747 -17.338 1.00 93.07 C -ATOM 13954 C ASP A1734 23.583 22.340 -18.570 1.00 93.07 C -ATOM 13955 CB ASP A1734 22.491 21.487 -16.502 1.00 93.07 C -ATOM 13956 O ASP A1734 24.820 22.315 -18.535 1.00 93.07 O -ATOM 13957 CG ASP A1734 22.195 21.791 -15.037 1.00 93.07 C -ATOM 13958 OD1 ASP A1734 22.761 22.777 -14.515 1.00 93.07 O -ATOM 13959 OD2 ASP A1734 21.469 20.989 -14.415 1.00 93.07 O -ATOM 13960 N HIS A1735 22.896 22.020 -19.667 1.00 93.70 N -ATOM 13961 CA HIS A1735 23.520 21.657 -20.930 1.00 93.70 C -ATOM 13962 C HIS A1735 24.013 22.900 -21.681 1.00 93.70 C -ATOM 13963 CB HIS A1735 22.547 20.788 -21.736 1.00 93.70 C -ATOM 13964 O HIS A1735 25.160 22.907 -22.129 1.00 93.70 O -ATOM 13965 CG HIS A1735 22.265 19.457 -21.074 1.00 93.70 C -ATOM 13966 CD2 HIS A1735 21.036 18.925 -20.773 1.00 93.70 C -ATOM 13967 ND1 HIS A1735 23.206 18.518 -20.705 1.00 93.70 N -ATOM 13968 CE1 HIS A1735 22.562 17.440 -20.227 1.00 93.70 C -ATOM 13969 NE2 HIS A1735 21.241 17.637 -20.262 1.00 93.70 N -ATOM 13970 N PHE A1736 23.219 23.975 -21.732 1.00 95.24 N -ATOM 13971 CA PHE A1736 23.637 25.264 -22.298 1.00 95.24 C -ATOM 13972 C PHE A1736 24.852 25.831 -21.558 1.00 95.24 C -ATOM 13973 CB PHE A1736 22.459 26.252 -22.282 1.00 95.24 C -ATOM 13974 O PHE A1736 25.876 26.098 -22.185 1.00 95.24 O -ATOM 13975 CG PHE A1736 21.572 26.236 -23.516 1.00 95.24 C -ATOM 13976 CD1 PHE A1736 21.378 25.066 -24.282 1.00 95.24 C -ATOM 13977 CD2 PHE A1736 20.938 27.430 -23.908 1.00 95.24 C -ATOM 13978 CE1 PHE A1736 20.584 25.103 -25.441 1.00 95.24 C -ATOM 13979 CE2 PHE A1736 20.136 27.461 -25.058 1.00 95.24 C -ATOM 13980 CZ PHE A1736 19.966 26.301 -25.833 1.00 95.24 C -ATOM 13981 N ASN A1737 24.805 25.908 -20.225 1.00 95.67 N -ATOM 13982 CA ASN A1737 25.941 26.335 -19.405 1.00 95.67 C -ATOM 13983 C ASN A1737 27.210 25.503 -19.691 1.00 95.67 C -ATOM 13984 CB ASN A1737 25.515 26.237 -17.931 1.00 95.67 C -ATOM 13985 O ASN A1737 28.293 26.051 -19.895 1.00 95.67 O -ATOM 13986 CG ASN A1737 26.666 26.532 -16.989 1.00 95.67 C -ATOM 13987 ND2 ASN A1737 26.895 25.687 -16.013 1.00 95.67 N -ATOM 13988 OD1 ASN A1737 27.407 27.486 -17.139 1.00 95.67 O -ATOM 13989 N ALA A1738 27.092 24.174 -19.769 1.00 94.49 N -ATOM 13990 CA ALA A1738 28.236 23.304 -20.040 1.00 94.49 C -ATOM 13991 C ALA A1738 28.830 23.471 -21.449 1.00 94.49 C -ATOM 13992 CB ALA A1738 27.811 21.859 -19.787 1.00 94.49 C -ATOM 13993 O ALA A1738 30.051 23.371 -21.615 1.00 94.49 O -ATOM 13994 N GLU A1739 28.000 23.734 -22.457 1.00 94.72 N -ATOM 13995 CA GLU A1739 28.449 23.975 -23.829 1.00 94.72 C -ATOM 13996 C GLU A1739 29.004 25.400 -24.022 1.00 94.72 C -ATOM 13997 CB GLU A1739 27.330 23.603 -24.816 1.00 94.72 C -ATOM 13998 O GLU A1739 29.977 25.558 -24.763 1.00 94.72 O -ATOM 13999 CG GLU A1739 27.046 22.085 -24.889 1.00 94.72 C -ATOM 14000 CD GLU A1739 28.233 21.170 -25.264 1.00 94.72 C -ATOM 14001 OE1 GLU A1739 28.155 19.959 -24.932 1.00 94.72 O -ATOM 14002 OE2 GLU A1739 29.236 21.627 -25.871 1.00 94.72 O -ATOM 14003 N ILE A1740 28.521 26.403 -23.274 1.00 95.74 N -ATOM 14004 CA ILE A1740 29.117 27.754 -23.186 1.00 95.74 C -ATOM 14005 C ILE A1740 30.494 27.699 -22.506 1.00 95.74 C -ATOM 14006 CB ILE A1740 28.146 28.742 -22.486 1.00 95.74 C -ATOM 14007 O ILE A1740 31.487 28.177 -23.055 1.00 95.74 O -ATOM 14008 CG1 ILE A1740 26.892 28.966 -23.361 1.00 95.74 C -ATOM 14009 CG2 ILE A1740 28.822 30.100 -22.208 1.00 95.74 C -ATOM 14010 CD1 ILE A1740 25.729 29.652 -22.638 1.00 95.74 C -ATOM 14011 N VAL A1741 30.621 26.994 -21.373 1.00 94.55 N -ATOM 14012 CA VAL A1741 31.920 26.711 -20.718 1.00 94.55 C -ATOM 14013 C VAL A1741 32.886 25.949 -21.646 1.00 94.55 C -ATOM 14014 CB VAL A1741 31.684 25.953 -19.392 1.00 94.55 C -ATOM 14015 O VAL A1741 34.107 26.047 -21.508 1.00 94.55 O -ATOM 14016 CG1 VAL A1741 32.970 25.406 -18.748 1.00 94.55 C -ATOM 14017 CG2 VAL A1741 31.038 26.872 -18.348 1.00 94.55 C -ATOM 14018 N THR A1742 32.357 25.210 -22.623 1.00 92.08 N -ATOM 14019 CA THR A1742 33.130 24.475 -23.638 1.00 92.08 C -ATOM 14020 C THR A1742 33.386 25.302 -24.911 1.00 92.08 C -ATOM 14021 CB THR A1742 32.448 23.119 -23.912 1.00 92.08 C -ATOM 14022 O THR A1742 34.115 24.838 -25.797 1.00 92.08 O -ATOM 14023 CG2 THR A1742 33.181 22.179 -24.871 1.00 92.08 C -ATOM 14024 OG1 THR A1742 32.368 22.417 -22.690 1.00 92.08 O -ATOM 14025 N LYS A1743 32.840 26.524 -25.026 1.00 94.11 N -ATOM 14026 CA LYS A1743 32.854 27.362 -26.244 1.00 94.11 C -ATOM 14027 C LYS A1743 32.298 26.631 -27.472 1.00 94.11 C -ATOM 14028 CB LYS A1743 34.248 27.978 -26.466 1.00 94.11 C -ATOM 14029 O LYS A1743 32.893 26.621 -28.548 1.00 94.11 O -ATOM 14030 CG LYS A1743 34.593 29.021 -25.396 1.00 94.11 C -ATOM 14031 CD LYS A1743 36.015 29.572 -25.599 1.00 94.11 C -ATOM 14032 CE LYS A1743 36.145 30.971 -24.982 1.00 94.11 C -ATOM 14033 NZ LYS A1743 35.535 31.994 -25.867 1.00 94.11 N -ATOM 14034 N THR A1744 31.268 25.812 -27.263 1.00 92.41 N -ATOM 14035 CA THR A1744 30.442 25.208 -28.329 1.00 92.41 C -ATOM 14036 C THR A1744 29.285 26.135 -28.681 1.00 92.41 C -ATOM 14037 CB THR A1744 29.881 23.851 -27.885 1.00 92.41 C -ATOM 14038 O THR A1744 28.862 26.149 -29.828 1.00 92.41 O -ATOM 14039 CG2 THR A1744 29.105 23.113 -28.974 1.00 92.41 C -ATOM 14040 OG1 THR A1744 30.907 22.974 -27.462 1.00 92.41 O -ATOM 14041 N ILE A1745 28.839 26.914 -27.695 1.00 94.71 N -ATOM 14042 CA ILE A1745 27.993 28.090 -27.840 1.00 94.71 C -ATOM 14043 C ILE A1745 28.861 29.275 -27.396 1.00 94.71 C -ATOM 14044 CB ILE A1745 26.722 27.908 -26.972 1.00 94.71 C -ATOM 14045 O ILE A1745 29.364 29.262 -26.272 1.00 94.71 O -ATOM 14046 CG1 ILE A1745 25.884 26.686 -27.427 1.00 94.71 C -ATOM 14047 CG2 ILE A1745 25.857 29.179 -26.961 1.00 94.71 C -ATOM 14048 CD1 ILE A1745 24.752 26.308 -26.460 1.00 94.71 C -ATOM 14049 N GLU A1746 29.096 30.250 -28.268 1.00 94.67 N -ATOM 14050 CA GLU A1746 29.751 31.528 -27.943 1.00 94.67 C -ATOM 14051 C GLU A1746 28.797 32.725 -28.124 1.00 94.67 C -ATOM 14052 CB GLU A1746 31.065 31.699 -28.744 1.00 94.67 C -ATOM 14053 O GLU A1746 29.070 33.801 -27.602 1.00 94.67 O -ATOM 14054 CG GLU A1746 32.065 30.547 -28.518 1.00 94.67 C -ATOM 14055 CD GLU A1746 33.520 30.899 -28.884 1.00 94.67 C -ATOM 14056 OE1 GLU A1746 34.331 31.059 -27.935 1.00 94.67 O -ATOM 14057 OE2 GLU A1746 33.893 30.925 -30.074 1.00 94.67 O -ATOM 14058 N ASN A1747 27.653 32.538 -28.796 1.00 94.26 N -ATOM 14059 CA ASN A1747 26.594 33.541 -28.973 1.00 94.26 C -ATOM 14060 C ASN A1747 25.186 32.896 -29.059 1.00 94.26 C -ATOM 14061 CB ASN A1747 26.933 34.367 -30.227 1.00 94.26 C -ATOM 14062 O ASN A1747 25.054 31.672 -29.146 1.00 94.26 O -ATOM 14063 CG ASN A1747 26.796 33.543 -31.490 1.00 94.26 C -ATOM 14064 ND2 ASN A1747 27.870 33.018 -32.021 1.00 94.26 N -ATOM 14065 OD1 ASN A1747 25.696 33.299 -31.957 1.00 94.26 O -ATOM 14066 N LYS A1748 24.118 33.709 -29.071 1.00 93.23 N -ATOM 14067 CA LYS A1748 22.716 33.235 -29.139 1.00 93.23 C -ATOM 14068 C LYS A1748 22.360 32.421 -30.395 1.00 93.23 C -ATOM 14069 CB LYS A1748 21.751 34.426 -29.011 1.00 93.23 C -ATOM 14070 O LYS A1748 21.524 31.522 -30.301 1.00 93.23 O -ATOM 14071 CG LYS A1748 21.712 35.011 -27.592 1.00 93.23 C -ATOM 14072 CD LYS A1748 20.715 36.169 -27.502 1.00 93.23 C -ATOM 14073 CE LYS A1748 20.604 36.682 -26.064 1.00 93.23 C -ATOM 14074 NZ LYS A1748 19.656 37.810 -26.004 1.00 93.23 N -ATOM 14075 N GLN A1749 22.975 32.679 -31.554 1.00 92.31 N -ATOM 14076 CA GLN A1749 22.731 31.879 -32.765 1.00 92.31 C -ATOM 14077 C GLN A1749 23.305 30.467 -32.615 1.00 92.31 C -ATOM 14078 CB GLN A1749 23.286 32.581 -34.020 1.00 92.31 C -ATOM 14079 O GLN A1749 22.628 29.506 -32.973 1.00 92.31 O -ATOM 14080 CG GLN A1749 22.997 31.819 -35.327 1.00 92.31 C -ATOM 14081 CD GLN A1749 21.508 31.692 -35.631 1.00 92.31 C -ATOM 14082 NE2 GLN A1749 20.993 30.513 -35.889 1.00 92.31 N -ATOM 14083 OE1 GLN A1749 20.771 32.665 -35.662 1.00 92.31 O -ATOM 14084 N ASP A1750 24.490 30.315 -32.015 1.00 94.47 N -ATOM 14085 CA ASP A1750 25.082 28.993 -31.764 1.00 94.47 C -ATOM 14086 C ASP A1750 24.180 28.121 -30.871 1.00 94.47 C -ATOM 14087 CB ASP A1750 26.437 29.101 -31.056 1.00 94.47 C -ATOM 14088 O ASP A1750 24.150 26.900 -31.018 1.00 94.47 O -ATOM 14089 CG ASP A1750 27.513 29.963 -31.710 1.00 94.47 C -ATOM 14090 OD1 ASP A1750 27.418 30.315 -32.906 1.00 94.47 O -ATOM 14091 OD2 ASP A1750 28.451 30.303 -30.955 1.00 94.47 O -ATOM 14092 N ALA A1751 23.425 28.736 -29.952 1.00 93.56 N -ATOM 14093 CA ALA A1751 22.462 28.041 -29.099 1.00 93.56 C -ATOM 14094 C ALA A1751 21.246 27.524 -29.893 1.00 93.56 C -ATOM 14095 CB ALA A1751 22.054 28.980 -27.959 1.00 93.56 C -ATOM 14096 O ALA A1751 20.830 26.379 -29.704 1.00 93.56 O -ATOM 14097 N VAL A1752 20.719 28.319 -30.834 1.00 93.57 N -ATOM 14098 CA VAL A1752 19.675 27.872 -31.778 1.00 93.57 C -ATOM 14099 C VAL A1752 20.210 26.754 -32.682 1.00 93.57 C -ATOM 14100 CB VAL A1752 19.141 29.052 -32.621 1.00 93.57 C -ATOM 14101 O VAL A1752 19.554 25.723 -32.850 1.00 93.57 O -ATOM 14102 CG1 VAL A1752 18.100 28.600 -33.657 1.00 93.57 C -ATOM 14103 CG2 VAL A1752 18.463 30.113 -31.743 1.00 93.57 C -ATOM 14104 N ASP A1753 21.424 26.912 -33.213 1.00 92.87 N -ATOM 14105 CA ASP A1753 22.081 25.928 -34.076 1.00 92.87 C -ATOM 14106 C ASP A1753 22.345 24.609 -33.333 1.00 92.87 C -ATOM 14107 CB ASP A1753 23.386 26.510 -34.650 1.00 92.87 C -ATOM 14108 O ASP A1753 22.085 23.535 -33.885 1.00 92.87 O -ATOM 14109 CG ASP A1753 23.180 27.446 -35.851 1.00 92.87 C -ATOM 14110 OD1 ASP A1753 22.051 27.952 -36.050 1.00 92.87 O -ATOM 14111 OD2 ASP A1753 24.150 27.601 -36.624 1.00 92.87 O -ATOM 14112 N TYR A1754 22.774 24.663 -32.065 1.00 93.66 N -ATOM 14113 CA TYR A1754 22.926 23.500 -31.185 1.00 93.66 C -ATOM 14114 C TYR A1754 21.612 22.720 -31.046 1.00 93.66 C -ATOM 14115 CB TYR A1754 23.453 23.952 -29.812 1.00 93.66 C -ATOM 14116 O TYR A1754 21.606 21.494 -31.200 1.00 93.66 O -ATOM 14117 CG TYR A1754 23.573 22.834 -28.790 1.00 93.66 C -ATOM 14118 CD1 TYR A1754 22.530 22.608 -27.870 1.00 93.66 C -ATOM 14119 CD2 TYR A1754 24.722 22.019 -28.765 1.00 93.66 C -ATOM 14120 CE1 TYR A1754 22.628 21.566 -26.928 1.00 93.66 C -ATOM 14121 CE2 TYR A1754 24.825 20.975 -27.825 1.00 93.66 C -ATOM 14122 OH TYR A1754 23.880 19.745 -25.995 1.00 93.66 O -ATOM 14123 CZ TYR A1754 23.779 20.749 -26.905 1.00 93.66 C -ATOM 14124 N LEU A1755 20.479 23.411 -30.860 1.00 93.83 N -ATOM 14125 CA LEU A1755 19.173 22.754 -30.781 1.00 93.83 C -ATOM 14126 C LEU A1755 18.804 21.998 -32.065 1.00 93.83 C -ATOM 14127 CB LEU A1755 18.078 23.749 -30.352 1.00 93.83 C -ATOM 14128 O LEU A1755 18.154 20.959 -31.974 1.00 93.83 O -ATOM 14129 CG LEU A1755 18.207 24.242 -28.898 1.00 93.83 C -ATOM 14130 CD1 LEU A1755 17.091 25.238 -28.585 1.00 93.83 C -ATOM 14131 CD2 LEU A1755 18.127 23.091 -27.893 1.00 93.83 C -ATOM 14132 N THR A1756 19.286 22.386 -33.250 1.00 93.96 N -ATOM 14133 CA THR A1756 19.003 21.635 -34.496 1.00 93.96 C -ATOM 14134 C THR A1756 19.572 20.202 -34.520 1.00 93.96 C -ATOM 14135 CB THR A1756 19.456 22.376 -35.762 1.00 93.96 C -ATOM 14136 O THR A1756 19.120 19.365 -35.316 1.00 93.96 O -ATOM 14137 CG2 THR A1756 19.020 23.837 -35.816 1.00 93.96 C -ATOM 14138 OG1 THR A1756 20.851 22.312 -35.922 1.00 93.96 O -ATOM 14139 N TRP A1757 20.517 19.873 -33.629 1.00 95.27 N -ATOM 14140 CA TRP A1757 21.099 18.530 -33.480 1.00 95.27 C -ATOM 14141 C TRP A1757 20.276 17.586 -32.594 1.00 95.27 C -ATOM 14142 CB TRP A1757 22.541 18.649 -32.967 1.00 95.27 C -ATOM 14143 O TRP A1757 20.542 16.383 -32.589 1.00 95.27 O -ATOM 14144 CG TRP A1757 23.463 19.311 -33.940 1.00 95.27 C -ATOM 14145 CD1 TRP A1757 23.638 20.644 -34.066 1.00 95.27 C -ATOM 14146 CD2 TRP A1757 24.279 18.701 -34.985 1.00 95.27 C -ATOM 14147 CE2 TRP A1757 24.881 19.745 -35.751 1.00 95.27 C -ATOM 14148 CE3 TRP A1757 24.559 17.369 -35.370 1.00 95.27 C -ATOM 14149 NE1 TRP A1757 24.465 20.908 -35.138 1.00 95.27 N -ATOM 14150 CH2 TRP A1757 25.966 18.145 -37.211 1.00 95.27 C -ATOM 14151 CZ2 TRP A1757 25.709 19.479 -36.851 1.00 95.27 C -ATOM 14152 CZ3 TRP A1757 25.399 17.093 -36.467 1.00 95.27 C -ATOM 14153 N THR A1758 19.280 18.111 -31.878 1.00 95.88 N -ATOM 14154 CA THR A1758 18.473 17.395 -30.876 1.00 95.88 C -ATOM 14155 C THR A1758 17.365 16.523 -31.487 1.00 95.88 C -ATOM 14156 CB THR A1758 17.869 18.383 -29.862 1.00 95.88 C -ATOM 14157 O THR A1758 17.018 16.641 -32.675 1.00 95.88 O -ATOM 14158 CG2 THR A1758 18.921 19.247 -29.163 1.00 95.88 C -ATOM 14159 OG1 THR A1758 16.920 19.204 -30.498 1.00 95.88 O -ATOM 14160 N PHE A1759 16.791 15.645 -30.660 1.00 95.96 N -ATOM 14161 CA PHE A1759 15.549 14.931 -30.953 1.00 95.96 C -ATOM 14162 C PHE A1759 14.338 15.846 -30.724 1.00 95.96 C -ATOM 14163 CB PHE A1759 15.472 13.660 -30.095 1.00 95.96 C -ATOM 14164 O PHE A1759 13.419 15.824 -31.547 1.00 95.96 O -ATOM 14165 CG PHE A1759 14.255 12.791 -30.332 1.00 95.96 C -ATOM 14166 CD1 PHE A1759 13.354 12.545 -29.278 1.00 95.96 C -ATOM 14167 CD2 PHE A1759 14.036 12.203 -31.592 1.00 95.96 C -ATOM 14168 CE1 PHE A1759 12.246 11.705 -29.478 1.00 95.96 C -ATOM 14169 CE2 PHE A1759 12.917 11.376 -31.794 1.00 95.96 C -ATOM 14170 CZ PHE A1759 12.031 11.117 -30.735 1.00 95.96 C -ATOM 14171 N LEU A1760 14.392 16.724 -29.710 1.00 95.30 N -ATOM 14172 CA LEU A1760 13.445 17.823 -29.467 1.00 95.30 C -ATOM 14173 C LEU A1760 13.094 18.563 -30.767 1.00 95.30 C -ATOM 14174 CB LEU A1760 14.059 18.773 -28.413 1.00 95.30 C -ATOM 14175 O LEU A1760 11.940 18.553 -31.189 1.00 95.30 O -ATOM 14176 CG LEU A1760 13.226 20.026 -28.082 1.00 95.30 C -ATOM 14177 CD1 LEU A1760 11.866 19.672 -27.489 1.00 95.30 C -ATOM 14178 CD2 LEU A1760 13.979 20.907 -27.087 1.00 95.30 C -ATOM 14179 N TYR A1761 14.095 19.083 -31.484 1.00 94.47 N -ATOM 14180 CA TYR A1761 13.902 19.798 -32.753 1.00 94.47 C -ATOM 14181 C TYR A1761 13.160 18.974 -33.820 1.00 94.47 C -ATOM 14182 CB TYR A1761 15.278 20.235 -33.272 1.00 94.47 C -ATOM 14183 O TYR A1761 12.416 19.526 -34.631 1.00 94.47 O -ATOM 14184 CG TYR A1761 15.257 20.988 -34.591 1.00 94.47 C -ATOM 14185 CD1 TYR A1761 15.240 20.291 -35.816 1.00 94.47 C -ATOM 14186 CD2 TYR A1761 15.245 22.394 -34.589 1.00 94.47 C -ATOM 14187 CE1 TYR A1761 15.180 20.994 -37.034 1.00 94.47 C -ATOM 14188 CE2 TYR A1761 15.193 23.104 -35.803 1.00 94.47 C -ATOM 14189 OH TYR A1761 15.093 23.087 -38.200 1.00 94.47 O -ATOM 14190 CZ TYR A1761 15.152 22.404 -37.027 1.00 94.47 C -ATOM 14191 N ARG A1762 13.326 17.641 -33.839 1.00 93.85 N -ATOM 14192 CA ARG A1762 12.533 16.777 -34.729 1.00 93.85 C -ATOM 14193 C ARG A1762 11.085 16.713 -34.250 1.00 93.85 C -ATOM 14194 CB ARG A1762 13.161 15.373 -34.889 1.00 93.85 C -ATOM 14195 O ARG A1762 10.177 16.994 -35.035 1.00 93.85 O -ATOM 14196 CG ARG A1762 14.598 15.365 -35.443 1.00 93.85 C -ATOM 14197 CD ARG A1762 14.713 16.197 -36.731 1.00 93.85 C -ATOM 14198 NE ARG A1762 16.057 16.194 -37.341 1.00 93.85 N -ATOM 14199 NH1 ARG A1762 17.197 17.390 -35.722 1.00 93.85 N -ATOM 14200 NH2 ARG A1762 18.023 17.259 -37.766 1.00 93.85 N -ATOM 14201 CZ ARG A1762 17.078 16.931 -36.935 1.00 93.85 C -ATOM 14202 N ARG A1763 10.868 16.401 -32.971 1.00 94.50 N -ATOM 14203 CA ARG A1763 9.537 16.171 -32.390 1.00 94.50 C -ATOM 14204 C ARG A1763 8.659 17.417 -32.310 1.00 94.50 C -ATOM 14205 CB ARG A1763 9.687 15.468 -31.032 1.00 94.50 C -ATOM 14206 O ARG A1763 7.471 17.298 -32.601 1.00 94.50 O -ATOM 14207 CG ARG A1763 10.259 14.041 -31.153 1.00 94.50 C -ATOM 14208 CD ARG A1763 9.473 13.122 -32.109 1.00 94.50 C -ATOM 14209 NE ARG A1763 8.069 13.030 -31.691 1.00 94.50 N -ATOM 14210 NH1 ARG A1763 7.000 12.327 -33.613 1.00 94.50 N -ATOM 14211 NH2 ARG A1763 5.836 12.761 -31.790 1.00 94.50 N -ATOM 14212 CZ ARG A1763 6.989 12.720 -32.373 1.00 94.50 C -ATOM 14213 N MET A1764 9.222 18.609 -32.102 1.00 92.36 N -ATOM 14214 CA MET A1764 8.488 19.887 -32.154 1.00 92.36 C -ATOM 14215 C MET A1764 7.678 20.073 -33.449 1.00 92.36 C -ATOM 14216 CB MET A1764 9.476 21.055 -32.040 1.00 92.36 C -ATOM 14217 O MET A1764 6.584 20.626 -33.417 1.00 92.36 O -ATOM 14218 CG MET A1764 10.095 21.204 -30.649 1.00 92.36 C -ATOM 14219 SD MET A1764 11.438 22.415 -30.647 1.00 92.36 S -ATOM 14220 CE MET A1764 10.453 23.919 -30.462 1.00 92.36 C -ATOM 14221 N THR A1765 8.172 19.587 -34.595 1.00 91.57 N -ATOM 14222 CA THR A1765 7.428 19.671 -35.871 1.00 91.57 C -ATOM 14223 C THR A1765 6.351 18.597 -36.027 1.00 91.57 C -ATOM 14224 CB THR A1765 8.353 19.602 -37.095 1.00 91.57 C -ATOM 14225 O THR A1765 5.383 18.805 -36.753 1.00 91.57 O -ATOM 14226 CG2 THR A1765 9.444 20.668 -37.061 1.00 91.57 C -ATOM 14227 OG1 THR A1765 8.959 18.331 -37.238 1.00 91.57 O -ATOM 14228 N GLN A1766 6.529 17.450 -35.369 1.00 92.89 N -ATOM 14229 CA GLN A1766 5.695 16.254 -35.521 1.00 92.89 C -ATOM 14230 C GLN A1766 4.566 16.180 -34.486 1.00 92.89 C -ATOM 14231 CB GLN A1766 6.583 15.005 -35.398 1.00 92.89 C -ATOM 14232 O GLN A1766 3.563 15.509 -34.724 1.00 92.89 O -ATOM 14233 CG GLN A1766 7.722 14.907 -36.424 1.00 92.89 C -ATOM 14234 CD GLN A1766 7.211 14.933 -37.856 1.00 92.89 C -ATOM 14235 NE2 GLN A1766 7.393 16.020 -38.574 1.00 92.89 N -ATOM 14236 OE1 GLN A1766 6.611 13.992 -38.341 1.00 92.89 O -ATOM 14237 N ASN A1767 4.739 16.835 -33.335 1.00 93.68 N -ATOM 14238 CA ASN A1767 3.779 16.877 -32.238 1.00 93.68 C -ATOM 14239 C ASN A1767 3.880 18.213 -31.462 1.00 93.68 C -ATOM 14240 CB ASN A1767 4.014 15.644 -31.347 1.00 93.68 C -ATOM 14241 O ASN A1767 4.297 18.235 -30.304 1.00 93.68 O -ATOM 14242 CG ASN A1767 2.862 15.418 -30.395 1.00 93.68 C -ATOM 14243 ND2 ASN A1767 2.977 14.468 -29.506 1.00 93.68 N -ATOM 14244 OD1 ASN A1767 1.821 16.046 -30.493 1.00 93.68 O -ATOM 14245 N PRO A1768 3.555 19.357 -32.093 1.00 92.25 N -ATOM 14246 CA PRO A1768 3.891 20.680 -31.560 1.00 92.25 C -ATOM 14247 C PRO A1768 3.222 20.976 -30.211 1.00 92.25 C -ATOM 14248 CB PRO A1768 3.455 21.663 -32.655 1.00 92.25 C -ATOM 14249 O PRO A1768 3.864 21.503 -29.307 1.00 92.25 O -ATOM 14250 CG PRO A1768 2.324 20.919 -33.353 1.00 92.25 C -ATOM 14251 CD PRO A1768 2.842 19.484 -33.353 1.00 92.25 C -ATOM 14252 N ASN A1769 1.955 20.594 -30.024 1.00 91.78 N -ATOM 14253 CA ASN A1769 1.229 20.889 -28.787 1.00 91.78 C -ATOM 14254 C ASN A1769 1.787 20.163 -27.555 1.00 91.78 C -ATOM 14255 CB ASN A1769 -0.250 20.540 -28.967 1.00 91.78 C -ATOM 14256 O ASN A1769 1.591 20.655 -26.449 1.00 91.78 O -ATOM 14257 CG ASN A1769 -1.065 21.488 -29.820 1.00 91.78 C -ATOM 14258 ND2 ASN A1769 -0.559 22.573 -30.361 1.00 91.78 N -ATOM 14259 OD1 ASN A1769 -2.230 21.235 -30.035 1.00 91.78 O -ATOM 14260 N TYR A1770 2.511 19.050 -27.722 1.00 91.95 N -ATOM 14261 CA TYR A1770 3.223 18.411 -26.611 1.00 91.95 C -ATOM 14262 C TYR A1770 4.207 19.389 -25.940 1.00 91.95 C -ATOM 14263 CB TYR A1770 3.941 17.166 -27.147 1.00 91.95 C -ATOM 14264 O TYR A1770 4.265 19.469 -24.714 1.00 91.95 O -ATOM 14265 CG TYR A1770 4.536 16.307 -26.056 1.00 91.95 C -ATOM 14266 CD1 TYR A1770 5.820 16.592 -25.552 1.00 91.95 C -ATOM 14267 CD2 TYR A1770 3.785 15.244 -25.522 1.00 91.95 C -ATOM 14268 CE1 TYR A1770 6.355 15.817 -24.509 1.00 91.95 C -ATOM 14269 CE2 TYR A1770 4.308 14.479 -24.462 1.00 91.95 C -ATOM 14270 OH TYR A1770 6.118 14.007 -22.968 1.00 91.95 O -ATOM 14271 CZ TYR A1770 5.598 14.763 -23.963 1.00 91.95 C -ATOM 14272 N TYR A1771 4.873 20.199 -26.768 1.00 91.53 N -ATOM 14273 CA TYR A1771 5.829 21.256 -26.417 1.00 91.53 C -ATOM 14274 C TYR A1771 5.176 22.640 -26.270 1.00 91.53 C -ATOM 14275 CB TYR A1771 6.936 21.264 -27.485 1.00 91.53 C -ATOM 14276 O TYR A1771 5.840 23.664 -26.404 1.00 91.53 O -ATOM 14277 CG TYR A1771 7.639 19.932 -27.576 1.00 91.53 C -ATOM 14278 CD1 TYR A1771 8.502 19.572 -26.530 1.00 91.53 C -ATOM 14279 CD2 TYR A1771 7.339 19.013 -28.605 1.00 91.53 C -ATOM 14280 CE1 TYR A1771 9.063 18.291 -26.492 1.00 91.53 C -ATOM 14281 CE2 TYR A1771 7.915 17.727 -28.579 1.00 91.53 C -ATOM 14282 OH TYR A1771 9.281 16.122 -27.417 1.00 91.53 O -ATOM 14283 CZ TYR A1771 8.772 17.369 -27.515 1.00 91.53 C -ATOM 14284 N ASN A1772 3.850 22.701 -26.080 1.00 89.26 N -ATOM 14285 CA ASN A1772 3.067 23.945 -26.045 1.00 89.26 C -ATOM 14286 C ASN A1772 3.206 24.831 -27.316 1.00 89.26 C -ATOM 14287 CB ASN A1772 3.381 24.673 -24.722 1.00 89.26 C -ATOM 14288 O ASN A1772 2.822 26.002 -27.331 1.00 89.26 O -ATOM 14289 CG ASN A1772 2.325 25.671 -24.288 1.00 89.26 C -ATOM 14290 ND2 ASN A1772 2.665 26.533 -23.360 1.00 89.26 N -ATOM 14291 OD1 ASN A1772 1.183 25.670 -24.721 1.00 89.26 O -ATOM 14292 N LEU A1773 3.730 24.280 -28.419 1.00 88.48 N -ATOM 14293 CA LEU A1773 3.913 24.994 -29.679 1.00 88.48 C -ATOM 14294 C LEU A1773 2.576 25.083 -30.431 1.00 88.48 C -ATOM 14295 CB LEU A1773 5.050 24.329 -30.482 1.00 88.48 C -ATOM 14296 O LEU A1773 1.889 24.083 -30.653 1.00 88.48 O -ATOM 14297 CG LEU A1773 5.374 25.000 -31.825 1.00 88.48 C -ATOM 14298 CD1 LEU A1773 5.877 26.421 -31.618 1.00 88.48 C -ATOM 14299 CD2 LEU A1773 6.459 24.219 -32.567 1.00 88.48 C -ATOM 14300 N GLN A1774 2.208 26.295 -30.850 1.00 86.92 N -ATOM 14301 CA GLN A1774 0.882 26.595 -31.414 1.00 86.92 C -ATOM 14302 C GLN A1774 0.751 26.322 -32.926 1.00 86.92 C -ATOM 14303 CB GLN A1774 0.497 28.047 -31.079 1.00 86.92 C -ATOM 14304 O GLN A1774 -0.343 26.442 -33.478 1.00 86.92 O -ATOM 14305 CG GLN A1774 0.424 28.307 -29.564 1.00 86.92 C -ATOM 14306 CD GLN A1774 -0.047 29.716 -29.210 1.00 86.92 C -ATOM 14307 NE2 GLN A1774 0.107 30.119 -27.969 1.00 86.92 N -ATOM 14308 OE1 GLN A1774 -0.565 30.472 -30.020 1.00 86.92 O -ATOM 14309 N GLY A1775 1.835 25.960 -33.624 1.00 88.18 N -ATOM 14310 CA GLY A1775 1.804 25.733 -35.070 1.00 88.18 C -ATOM 14311 C GLY A1775 3.065 25.080 -35.636 1.00 88.18 C -ATOM 14312 O GLY A1775 4.156 25.240 -35.106 1.00 88.18 O -ATOM 14313 N ILE A1776 2.914 24.367 -36.757 1.00 89.53 N -ATOM 14314 CA ILE A1776 3.982 23.575 -37.404 1.00 89.53 C -ATOM 14315 C ILE A1776 4.852 24.347 -38.414 1.00 89.53 C -ATOM 14316 CB ILE A1776 3.393 22.309 -38.076 1.00 89.53 C -ATOM 14317 O ILE A1776 5.704 23.752 -39.070 1.00 89.53 O -ATOM 14318 CG1 ILE A1776 2.359 22.672 -39.170 1.00 89.53 C -ATOM 14319 CG2 ILE A1776 2.796 21.371 -37.019 1.00 89.53 C -ATOM 14320 CD1 ILE A1776 1.927 21.478 -40.029 1.00 89.53 C -ATOM 14321 N SER A1777 4.622 25.648 -38.633 1.00 89.50 N -ATOM 14322 CA SER A1777 5.393 26.377 -39.654 1.00 89.50 C -ATOM 14323 C SER A1777 6.809 26.694 -39.168 1.00 89.50 C -ATOM 14324 CB SER A1777 4.661 27.618 -40.184 1.00 89.50 C -ATOM 14325 O SER A1777 7.018 26.935 -37.981 1.00 89.50 O -ATOM 14326 OG SER A1777 4.812 28.755 -39.355 1.00 89.50 O -ATOM 14327 N HIS A1778 7.772 26.784 -40.095 1.00 88.25 N -ATOM 14328 CA HIS A1778 9.160 27.155 -39.782 1.00 88.25 C -ATOM 14329 C HIS A1778 9.280 28.433 -38.943 1.00 88.25 C -ATOM 14330 CB HIS A1778 9.955 27.351 -41.080 1.00 88.25 C -ATOM 14331 O HIS A1778 10.199 28.533 -38.141 1.00 88.25 O -ATOM 14332 CG HIS A1778 10.272 26.065 -41.790 1.00 88.25 C -ATOM 14333 CD2 HIS A1778 9.746 25.629 -42.975 1.00 88.25 C -ATOM 14334 ND1 HIS A1778 11.183 25.121 -41.377 1.00 88.25 N -ATOM 14335 CE1 HIS A1778 11.198 24.134 -42.287 1.00 88.25 C -ATOM 14336 NE2 HIS A1778 10.337 24.401 -43.282 1.00 88.25 N -ATOM 14337 N ARG A1779 8.344 29.383 -39.093 1.00 89.87 N -ATOM 14338 CA ARG A1779 8.297 30.565 -38.233 1.00 89.87 C -ATOM 14339 C ARG A1779 7.922 30.211 -36.793 1.00 89.87 C -ATOM 14340 CB ARG A1779 7.408 31.671 -38.823 1.00 89.87 C -ATOM 14341 O ARG A1779 8.656 30.601 -35.909 1.00 89.87 O -ATOM 14342 CG ARG A1779 7.506 32.873 -37.879 1.00 89.87 C -ATOM 14343 CD ARG A1779 6.735 34.122 -38.283 1.00 89.87 C -ATOM 14344 NE ARG A1779 6.746 34.973 -37.096 1.00 89.87 N -ATOM 14345 NH1 ARG A1779 5.337 36.691 -37.659 1.00 89.87 N -ATOM 14346 NH2 ARG A1779 6.096 36.411 -35.547 1.00 89.87 N -ATOM 14347 CZ ARG A1779 6.053 36.035 -36.786 1.00 89.87 C -ATOM 14348 N HIS A1780 6.839 29.472 -36.544 1.00 89.23 N -ATOM 14349 CA HIS A1780 6.471 29.097 -35.169 1.00 89.23 C -ATOM 14350 C HIS A1780 7.594 28.298 -34.492 1.00 89.23 C -ATOM 14351 CB HIS A1780 5.174 28.279 -35.165 1.00 89.23 C -ATOM 14352 O HIS A1780 7.928 28.571 -33.346 1.00 89.23 O -ATOM 14353 CG HIS A1780 3.944 29.036 -35.585 1.00 89.23 C -ATOM 14354 CD2 HIS A1780 3.072 29.711 -34.772 1.00 89.23 C -ATOM 14355 ND1 HIS A1780 3.457 29.125 -36.865 1.00 89.23 N -ATOM 14356 CE1 HIS A1780 2.320 29.838 -36.831 1.00 89.23 C -ATOM 14357 NE2 HIS A1780 2.044 30.218 -35.580 1.00 89.23 N -ATOM 14358 N LEU A1781 8.217 27.367 -35.226 1.00 89.54 N -ATOM 14359 CA LEU A1781 9.389 26.629 -34.754 1.00 89.54 C -ATOM 14360 C LEU A1781 10.555 27.571 -34.408 1.00 89.54 C -ATOM 14361 CB LEU A1781 9.787 25.601 -35.831 1.00 89.54 C -ATOM 14362 O LEU A1781 11.149 27.424 -33.350 1.00 89.54 O -ATOM 14363 CG LEU A1781 11.008 24.733 -35.466 1.00 89.54 C -ATOM 14364 CD1 LEU A1781 10.718 23.791 -34.300 1.00 89.54 C -ATOM 14365 CD2 LEU A1781 11.422 23.902 -36.681 1.00 89.54 C -ATOM 14366 N SER A1782 10.880 28.532 -35.280 1.00 89.66 N -ATOM 14367 CA SER A1782 11.975 29.483 -35.051 1.00 89.66 C -ATOM 14368 C SER A1782 11.682 30.445 -33.901 1.00 89.66 C -ATOM 14369 CB SER A1782 12.263 30.286 -36.321 1.00 89.66 C -ATOM 14370 O SER A1782 12.537 30.607 -33.042 1.00 89.66 O -ATOM 14371 OG SER A1782 13.496 30.966 -36.213 1.00 89.66 O -ATOM 14372 N ASP A1783 10.491 31.051 -33.874 1.00 90.67 N -ATOM 14373 CA ASP A1783 10.057 31.991 -32.838 1.00 90.67 C -ATOM 14374 C ASP A1783 10.132 31.300 -31.455 1.00 90.67 C -ATOM 14375 CB ASP A1783 8.635 32.538 -33.158 1.00 90.67 C -ATOM 14376 O ASP A1783 10.750 31.834 -30.541 1.00 90.67 O -ATOM 14377 CG ASP A1783 8.473 33.477 -34.385 1.00 90.67 C -ATOM 14378 OD1 ASP A1783 9.373 33.597 -35.244 1.00 90.67 O -ATOM 14379 OD2 ASP A1783 7.382 34.088 -34.561 1.00 90.67 O -ATOM 14380 N HIS A1784 9.636 30.061 -31.326 1.00 90.52 N -ATOM 14381 CA HIS A1784 9.680 29.293 -30.072 1.00 90.52 C -ATOM 14382 C HIS A1784 11.086 28.777 -29.703 1.00 90.52 C -ATOM 14383 CB HIS A1784 8.678 28.142 -30.190 1.00 90.52 C -ATOM 14384 O HIS A1784 11.439 28.749 -28.528 1.00 90.52 O -ATOM 14385 CG HIS A1784 8.509 27.291 -28.954 1.00 90.52 C -ATOM 14386 CD2 HIS A1784 9.366 26.323 -28.512 1.00 90.52 C -ATOM 14387 ND1 HIS A1784 7.420 27.273 -28.111 1.00 90.52 N -ATOM 14388 CE1 HIS A1784 7.605 26.288 -27.213 1.00 90.52 C -ATOM 14389 NE2 HIS A1784 8.770 25.666 -27.437 1.00 90.52 N -ATOM 14390 N LEU A1785 11.923 28.380 -30.673 1.00 91.57 N -ATOM 14391 CA LEU A1785 13.331 28.050 -30.395 1.00 91.57 C -ATOM 14392 C LEU A1785 14.094 29.281 -29.884 1.00 91.57 C -ATOM 14393 CB LEU A1785 14.016 27.483 -31.652 1.00 91.57 C -ATOM 14394 O LEU A1785 14.905 29.152 -28.971 1.00 91.57 O -ATOM 14395 CG LEU A1785 13.639 26.028 -31.984 1.00 91.57 C -ATOM 14396 CD1 LEU A1785 14.123 25.688 -33.395 1.00 91.57 C -ATOM 14397 CD2 LEU A1785 14.274 25.019 -31.026 1.00 91.57 C -ATOM 14398 N SER A1786 13.813 30.467 -30.432 1.00 91.56 N -ATOM 14399 CA SER A1786 14.352 31.728 -29.922 1.00 91.56 C -ATOM 14400 C SER A1786 13.817 32.062 -28.526 1.00 91.56 C -ATOM 14401 CB SER A1786 14.068 32.875 -30.896 1.00 91.56 C -ATOM 14402 O SER A1786 14.615 32.446 -27.681 1.00 91.56 O -ATOM 14403 OG SER A1786 14.812 32.702 -32.091 1.00 91.56 O -ATOM 14404 N GLU A1787 12.524 31.864 -28.243 1.00 92.21 N -ATOM 14405 CA GLU A1787 11.949 32.048 -26.897 1.00 92.21 C -ATOM 14406 C GLU A1787 12.606 31.121 -25.855 1.00 92.21 C -ATOM 14407 CB GLU A1787 10.418 31.843 -26.933 1.00 92.21 C -ATOM 14408 O GLU A1787 13.043 31.600 -24.808 1.00 92.21 O -ATOM 14409 CG GLU A1787 9.669 33.027 -27.578 1.00 92.21 C -ATOM 14410 CD GLU A1787 8.167 32.781 -27.850 1.00 92.21 C -ATOM 14411 OE1 GLU A1787 7.480 33.770 -28.205 1.00 92.21 O -ATOM 14412 OE2 GLU A1787 7.692 31.625 -27.736 1.00 92.21 O -ATOM 14413 N LEU A1788 12.764 29.824 -26.158 1.00 92.21 N -ATOM 14414 CA LEU A1788 13.451 28.861 -25.283 1.00 92.21 C -ATOM 14415 C LEU A1788 14.919 29.243 -25.028 1.00 92.21 C -ATOM 14416 CB LEU A1788 13.397 27.451 -25.907 1.00 92.21 C -ATOM 14417 O LEU A1788 15.396 29.144 -23.894 1.00 92.21 O -ATOM 14418 CG LEU A1788 12.050 26.712 -25.833 1.00 92.21 C -ATOM 14419 CD1 LEU A1788 12.191 25.384 -26.586 1.00 92.21 C -ATOM 14420 CD2 LEU A1788 11.642 26.392 -24.393 1.00 92.21 C -ATOM 14421 N VAL A1789 15.643 29.670 -26.069 1.00 94.27 N -ATOM 14422 CA VAL A1789 17.043 30.115 -25.961 1.00 94.27 C -ATOM 14423 C VAL A1789 17.149 31.389 -25.123 1.00 94.27 C -ATOM 14424 CB VAL A1789 17.668 30.296 -27.363 1.00 94.27 C -ATOM 14425 O VAL A1789 17.966 31.437 -24.207 1.00 94.27 O -ATOM 14426 CG1 VAL A1789 18.993 31.072 -27.361 1.00 94.27 C -ATOM 14427 CG2 VAL A1789 17.962 28.929 -27.997 1.00 94.27 C -ATOM 14428 N GLU A1790 16.316 32.394 -25.395 1.00 93.94 N -ATOM 14429 CA GLU A1790 16.333 33.681 -24.695 1.00 93.94 C -ATOM 14430 C GLU A1790 16.013 33.508 -23.204 1.00 93.94 C -ATOM 14431 CB GLU A1790 15.343 34.639 -25.382 1.00 93.94 C -ATOM 14432 O GLU A1790 16.760 34.001 -22.360 1.00 93.94 O -ATOM 14433 CG GLU A1790 15.484 36.105 -24.943 1.00 93.94 C -ATOM 14434 CD GLU A1790 16.822 36.733 -25.363 1.00 93.94 C -ATOM 14435 OE1 GLU A1790 17.386 37.545 -24.598 1.00 93.94 O -ATOM 14436 OE2 GLU A1790 17.338 36.439 -26.467 1.00 93.94 O -ATOM 14437 N GLN A1791 14.972 32.735 -22.869 1.00 94.53 N -ATOM 14438 CA GLN A1791 14.624 32.434 -21.480 1.00 94.53 C -ATOM 14439 C GLN A1791 15.762 31.691 -20.764 1.00 94.53 C -ATOM 14440 CB GLN A1791 13.305 31.642 -21.435 1.00 94.53 C -ATOM 14441 O GLN A1791 16.205 32.124 -19.704 1.00 94.53 O -ATOM 14442 CG GLN A1791 12.881 31.382 -19.981 1.00 94.53 C -ATOM 14443 CD GLN A1791 11.555 30.646 -19.826 1.00 94.53 C -ATOM 14444 NE2 GLN A1791 11.243 30.233 -18.619 1.00 94.53 N -ATOM 14445 OE1 GLN A1791 10.779 30.434 -20.744 1.00 94.53 O -ATOM 14446 N THR A1792 16.290 30.618 -21.361 1.00 95.05 N -ATOM 14447 CA THR A1792 17.338 29.790 -20.733 1.00 95.05 C -ATOM 14448 C THR A1792 18.629 30.574 -20.491 1.00 95.05 C -ATOM 14449 CB THR A1792 17.640 28.562 -21.602 1.00 95.05 C -ATOM 14450 O THR A1792 19.293 30.380 -19.473 1.00 95.05 O -ATOM 14451 CG2 THR A1792 18.659 27.597 -20.997 1.00 95.05 C -ATOM 14452 OG1 THR A1792 16.463 27.816 -21.770 1.00 95.05 O -ATOM 14453 N LEU A1793 19.003 31.472 -21.408 1.00 95.33 N -ATOM 14454 CA LEU A1793 20.182 32.324 -21.242 1.00 95.33 C -ATOM 14455 C LEU A1793 19.937 33.452 -20.229 1.00 95.33 C -ATOM 14456 CB LEU A1793 20.630 32.857 -22.613 1.00 95.33 C -ATOM 14457 O LEU A1793 20.835 33.745 -19.443 1.00 95.33 O -ATOM 14458 CG LEU A1793 21.131 31.764 -23.579 1.00 95.33 C -ATOM 14459 CD1 LEU A1793 21.397 32.385 -24.947 1.00 95.33 C -ATOM 14460 CD2 LEU A1793 22.426 31.092 -23.122 1.00 95.33 C -ATOM 14461 N SER A1794 18.731 34.030 -20.186 1.00 94.83 N -ATOM 14462 CA SER A1794 18.358 35.036 -19.183 1.00 94.83 C -ATOM 14463 C SER A1794 18.334 34.451 -17.763 1.00 94.83 C -ATOM 14464 CB SER A1794 17.007 35.658 -19.550 1.00 94.83 C -ATOM 14465 O SER A1794 18.903 35.047 -16.849 1.00 94.83 O -ATOM 14466 OG SER A1794 16.757 36.800 -18.752 1.00 94.83 O -ATOM 14467 N ASP A1795 17.792 33.240 -17.588 1.00 94.76 N -ATOM 14468 CA ASP A1795 17.847 32.493 -16.325 1.00 94.76 C -ATOM 14469 C ASP A1795 19.307 32.246 -15.894 1.00 94.76 C -ATOM 14470 CB ASP A1795 17.119 31.142 -16.473 1.00 94.76 C -ATOM 14471 O ASP A1795 19.690 32.544 -14.763 1.00 94.76 O -ATOM 14472 CG ASP A1795 15.587 31.199 -16.595 1.00 94.76 C -ATOM 14473 OD1 ASP A1795 14.973 32.187 -16.139 1.00 94.76 O -ATOM 14474 OD2 ASP A1795 15.029 30.184 -17.082 1.00 94.76 O -ATOM 14475 N LEU A1796 20.161 31.761 -16.808 1.00 95.27 N -ATOM 14476 CA LEU A1796 21.582 31.506 -16.531 1.00 95.27 C -ATOM 14477 C LEU A1796 22.387 32.782 -16.223 1.00 95.27 C -ATOM 14478 CB LEU A1796 22.212 30.759 -17.721 1.00 95.27 C -ATOM 14479 O LEU A1796 23.367 32.712 -15.473 1.00 95.27 O -ATOM 14480 CG LEU A1796 21.843 29.269 -17.829 1.00 95.27 C -ATOM 14481 CD1 LEU A1796 22.368 28.729 -19.163 1.00 95.27 C -ATOM 14482 CD2 LEU A1796 22.474 28.452 -16.696 1.00 95.27 C -ATOM 14483 N GLU A1797 22.008 33.934 -16.778 1.00 95.28 N -ATOM 14484 CA GLU A1797 22.583 35.236 -16.427 1.00 95.28 C -ATOM 14485 C GLU A1797 22.108 35.706 -15.042 1.00 95.28 C -ATOM 14486 CB GLU A1797 22.275 36.265 -17.528 1.00 95.28 C -ATOM 14487 O GLU A1797 22.926 36.131 -14.219 1.00 95.28 O -ATOM 14488 CG GLU A1797 22.858 37.638 -17.166 1.00 95.28 C -ATOM 14489 CD GLU A1797 22.814 38.614 -18.342 1.00 95.28 C -ATOM 14490 OE1 GLU A1797 23.921 38.976 -18.807 1.00 95.28 O -ATOM 14491 OE2 GLU A1797 21.694 39.008 -18.733 1.00 95.28 O -ATOM 14492 N GLN A1798 20.817 35.554 -14.728 1.00 94.58 N -ATOM 14493 CA GLN A1798 20.262 35.883 -13.412 1.00 94.58 C -ATOM 14494 C GLN A1798 20.924 35.052 -12.297 1.00 94.58 C -ATOM 14495 CB GLN A1798 18.731 35.719 -13.440 1.00 94.58 C -ATOM 14496 O GLN A1798 21.362 35.615 -11.287 1.00 94.58 O -ATOM 14497 CG GLN A1798 18.108 36.197 -12.121 1.00 94.58 C -ATOM 14498 CD GLN A1798 16.583 36.169 -12.140 1.00 94.58 C -ATOM 14499 NE2 GLN A1798 15.958 35.344 -11.332 1.00 94.58 N -ATOM 14500 OE1 GLN A1798 15.919 36.921 -12.831 1.00 94.58 O -ATOM 14501 N SER A1799 21.109 33.746 -12.523 1.00 94.10 N -ATOM 14502 CA SER A1799 21.872 32.832 -11.658 1.00 94.10 C -ATOM 14503 C SER A1799 23.395 33.071 -11.687 1.00 94.10 C -ATOM 14504 CB SER A1799 21.591 31.376 -12.053 1.00 94.10 C -ATOM 14505 O SER A1799 24.149 32.341 -11.039 1.00 94.10 O -ATOM 14506 OG SER A1799 20.216 31.071 -12.032 1.00 94.10 O -ATOM 14507 N LYS A1800 23.886 34.066 -12.445 1.00 94.79 N -ATOM 14508 CA LYS A1800 25.308 34.437 -12.621 1.00 94.79 C -ATOM 14509 C LYS A1800 26.205 33.279 -13.064 1.00 94.79 C -ATOM 14510 CB LYS A1800 25.848 35.159 -11.380 1.00 94.79 C -ATOM 14511 O LYS A1800 27.385 33.211 -12.702 1.00 94.79 O -ATOM 14512 CG LYS A1800 25.034 36.407 -11.039 1.00 94.79 C -ATOM 14513 CD LYS A1800 25.528 36.990 -9.719 1.00 94.79 C -ATOM 14514 CE LYS A1800 24.581 38.123 -9.344 1.00 94.79 C -ATOM 14515 NZ LYS A1800 24.828 38.573 -7.959 1.00 94.79 N -ATOM 14516 N CYS A1801 25.650 32.364 -13.849 1.00 94.78 N -ATOM 14517 CA CYS A1801 26.392 31.291 -14.497 1.00 94.78 C -ATOM 14518 C CYS A1801 27.041 31.760 -15.806 1.00 94.78 C -ATOM 14519 CB CYS A1801 25.464 30.087 -14.683 1.00 94.78 C -ATOM 14520 O CYS A1801 28.153 31.326 -16.113 1.00 94.78 O -ATOM 14521 SG CYS A1801 25.153 29.351 -13.051 1.00 94.78 S -ATOM 14522 N ILE A1802 26.408 32.696 -16.517 1.00 96.42 N -ATOM 14523 CA ILE A1802 26.942 33.360 -17.716 1.00 96.42 C -ATOM 14524 C ILE A1802 26.776 34.885 -17.625 1.00 96.42 C -ATOM 14525 CB ILE A1802 26.301 32.790 -19.006 1.00 96.42 C -ATOM 14526 O ILE A1802 26.102 35.383 -16.725 1.00 96.42 O -ATOM 14527 CG1 ILE A1802 24.818 33.197 -19.154 1.00 96.42 C -ATOM 14528 CG2 ILE A1802 26.494 31.261 -19.073 1.00 96.42 C -ATOM 14529 CD1 ILE A1802 24.165 32.692 -20.444 1.00 96.42 C -ATOM 14530 N SER A1803 27.389 35.611 -18.556 1.00 95.73 N -ATOM 14531 CA SER A1803 27.110 37.022 -18.848 1.00 95.73 C -ATOM 14532 C SER A1803 26.825 37.196 -20.336 1.00 95.73 C -ATOM 14533 CB SER A1803 28.283 37.915 -18.428 1.00 95.73 C -ATOM 14534 O SER A1803 27.503 36.566 -21.156 1.00 95.73 O -ATOM 14535 OG SER A1803 29.516 37.474 -18.974 1.00 95.73 O -ATOM 14536 N ILE A1804 25.858 38.049 -20.674 1.00 94.30 N -ATOM 14537 CA ILE A1804 25.490 38.383 -22.051 1.00 94.30 C -ATOM 14538 C ILE A1804 26.100 39.747 -22.414 1.00 94.30 C -ATOM 14539 CB ILE A1804 23.952 38.330 -22.241 1.00 94.30 C -ATOM 14540 O ILE A1804 25.780 40.771 -21.812 1.00 94.30 O -ATOM 14541 CG1 ILE A1804 23.355 37.000 -21.705 1.00 94.30 C -ATOM 14542 CG2 ILE A1804 23.627 38.511 -23.738 1.00 94.30 C -ATOM 14543 CD1 ILE A1804 21.837 36.852 -21.865 1.00 94.30 C -ATOM 14544 N GLU A1805 26.990 39.770 -23.405 1.00 91.92 N -ATOM 14545 CA GLU A1805 27.596 40.991 -23.950 1.00 91.92 C -ATOM 14546 C GLU A1805 26.864 41.409 -25.243 1.00 91.92 C -ATOM 14547 CB GLU A1805 29.128 40.835 -24.103 1.00 91.92 C -ATOM 14548 O GLU A1805 26.456 40.569 -26.048 1.00 91.92 O -ATOM 14549 CG GLU A1805 29.823 40.703 -22.726 1.00 91.92 C -ATOM 14550 CD GLU A1805 31.368 40.664 -22.742 1.00 91.92 C -ATOM 14551 OE1 GLU A1805 31.942 40.331 -21.675 1.00 91.92 O -ATOM 14552 OE2 GLU A1805 31.996 41.000 -23.771 1.00 91.92 O -ATOM 14553 N ASP A1806 26.626 42.718 -25.405 1.00 88.92 N -ATOM 14554 CA ASP A1806 25.892 43.337 -26.527 1.00 88.92 C -ATOM 14555 C ASP A1806 24.553 42.645 -26.905 1.00 88.92 C -ATOM 14556 CB ASP A1806 26.856 43.610 -27.705 1.00 88.92 C -ATOM 14557 O ASP A1806 24.167 42.583 -28.072 1.00 88.92 O -ATOM 14558 CG ASP A1806 27.895 44.709 -27.411 1.00 88.92 C -ATOM 14559 OD1 ASP A1806 27.650 45.543 -26.504 1.00 88.92 O -ATOM 14560 OD2 ASP A1806 28.904 44.781 -28.150 1.00 88.92 O -ATOM 14561 N GLU A1807 23.833 42.124 -25.899 1.00 85.82 N -ATOM 14562 CA GLU A1807 22.587 41.333 -26.016 1.00 85.82 C -ATOM 14563 C GLU A1807 22.700 40.040 -26.864 1.00 85.82 C -ATOM 14564 CB GLU A1807 21.373 42.210 -26.426 1.00 85.82 C -ATOM 14565 O GLU A1807 21.677 39.404 -27.137 1.00 85.82 O -ATOM 14566 CG GLU A1807 21.033 43.331 -25.423 1.00 85.82 C -ATOM 14567 CD GLU A1807 19.762 44.141 -25.775 1.00 85.82 C -ATOM 14568 OE1 GLU A1807 19.312 44.919 -24.899 1.00 85.82 O -ATOM 14569 OE2 GLU A1807 19.248 44.031 -26.914 1.00 85.82 O -ATOM 14570 N MET A1808 23.910 39.608 -27.251 1.00 90.00 N -ATOM 14571 CA MET A1808 24.131 38.564 -28.268 1.00 90.00 C -ATOM 14572 C MET A1808 25.212 37.531 -27.915 1.00 90.00 C -ATOM 14573 CB MET A1808 24.486 39.263 -29.593 1.00 90.00 C -ATOM 14574 O MET A1808 24.978 36.329 -28.083 1.00 90.00 O -ATOM 14575 CG MET A1808 24.663 38.287 -30.764 1.00 90.00 C -ATOM 14576 SD MET A1808 23.163 37.371 -31.226 1.00 90.00 S -ATOM 14577 CE MET A1808 23.877 36.201 -32.406 1.00 90.00 C -ATOM 14578 N ASP A1809 26.383 37.973 -27.456 1.00 93.33 N -ATOM 14579 CA ASP A1809 27.536 37.105 -27.190 1.00 93.33 C -ATOM 14580 C ASP A1809 27.491 36.602 -25.740 1.00 93.33 C -ATOM 14581 CB ASP A1809 28.850 37.833 -27.532 1.00 93.33 C -ATOM 14582 O ASP A1809 27.080 37.329 -24.837 1.00 93.33 O -ATOM 14583 CG ASP A1809 29.099 38.014 -29.042 1.00 93.33 C -ATOM 14584 OD1 ASP A1809 28.447 37.313 -29.854 1.00 93.33 O -ATOM 14585 OD2 ASP A1809 29.994 38.816 -29.392 1.00 93.33 O -ATOM 14586 N VAL A1810 27.881 35.346 -25.490 1.00 95.06 N -ATOM 14587 CA VAL A1810 27.740 34.709 -24.167 1.00 95.06 C -ATOM 14588 C VAL A1810 29.063 34.175 -23.624 1.00 95.06 C -ATOM 14589 CB VAL A1810 26.621 33.647 -24.122 1.00 95.06 C -ATOM 14590 O VAL A1810 29.744 33.356 -24.243 1.00 95.06 O -ATOM 14591 CG1 VAL A1810 25.254 34.289 -24.385 1.00 95.06 C -ATOM 14592 CG2 VAL A1810 26.782 32.481 -25.105 1.00 95.06 C -ATOM 14593 N ALA A1811 29.413 34.608 -22.411 1.00 94.98 N -ATOM 14594 CA ALA A1811 30.641 34.212 -21.726 1.00 94.98 C -ATOM 14595 C ALA A1811 30.347 33.466 -20.408 1.00 94.98 C -ATOM 14596 CB ALA A1811 31.514 35.453 -21.514 1.00 94.98 C -ATOM 14597 O ALA A1811 29.455 33.865 -19.659 1.00 94.98 O -ATOM 14598 N PRO A1812 31.091 32.392 -20.076 1.00 95.45 N -ATOM 14599 CA PRO A1812 30.901 31.659 -18.828 1.00 95.45 C -ATOM 14600 C PRO A1812 31.485 32.416 -17.627 1.00 95.45 C -ATOM 14601 CB PRO A1812 31.600 30.317 -19.045 1.00 95.45 C -ATOM 14602 O PRO A1812 32.672 32.746 -17.597 1.00 95.45 O -ATOM 14603 CG PRO A1812 32.727 30.658 -20.021 1.00 95.45 C -ATOM 14604 CD PRO A1812 32.120 31.759 -20.888 1.00 95.45 C -ATOM 14605 N LEU A1813 30.671 32.605 -16.590 1.00 95.38 N -ATOM 14606 CA LEU A1813 31.104 33.133 -15.297 1.00 95.38 C -ATOM 14607 C LEU A1813 31.555 32.006 -14.356 1.00 95.38 C -ATOM 14608 CB LEU A1813 29.982 33.992 -14.683 1.00 95.38 C -ATOM 14609 O LEU A1813 31.423 30.811 -14.632 1.00 95.38 O -ATOM 14610 CG LEU A1813 29.613 35.263 -15.471 1.00 95.38 C -ATOM 14611 CD1 LEU A1813 28.529 36.013 -14.696 1.00 95.38 C -ATOM 14612 CD2 LEU A1813 30.800 36.210 -15.657 1.00 95.38 C -ATOM 14613 N ASN A1814 32.105 32.391 -13.204 1.00 93.10 N -ATOM 14614 CA ASN A1814 32.716 31.458 -12.257 1.00 93.10 C -ATOM 14615 C ASN A1814 31.746 30.384 -11.727 1.00 93.10 C -ATOM 14616 CB ASN A1814 33.345 32.283 -11.130 1.00 93.10 C -ATOM 14617 O ASN A1814 32.133 29.223 -11.613 1.00 93.10 O -ATOM 14618 CG ASN A1814 34.223 31.423 -10.245 1.00 93.10 C -ATOM 14619 ND2 ASN A1814 33.881 31.291 -8.988 1.00 93.10 N -ATOM 14620 OD1 ASN A1814 35.227 30.887 -10.680 1.00 93.10 O -ATOM 14621 N LEU A1815 30.482 30.737 -11.458 1.00 93.79 N -ATOM 14622 CA LEU A1815 29.470 29.765 -11.023 1.00 93.79 C -ATOM 14623 C LEU A1815 29.151 28.750 -12.131 1.00 93.79 C -ATOM 14624 CB LEU A1815 28.197 30.494 -10.559 1.00 93.79 C -ATOM 14625 O LEU A1815 29.119 27.547 -11.868 1.00 93.79 O -ATOM 14626 CG LEU A1815 28.367 31.454 -9.365 1.00 93.79 C -ATOM 14627 CD1 LEU A1815 26.998 31.962 -8.923 1.00 93.79 C -ATOM 14628 CD2 LEU A1815 29.049 30.822 -8.146 1.00 93.79 C -ATOM 14629 N GLY A1816 29.029 29.213 -13.379 1.00 93.59 N -ATOM 14630 CA GLY A1816 28.799 28.355 -14.540 1.00 93.59 C -ATOM 14631 C GLY A1816 29.951 27.379 -14.771 1.00 93.59 C -ATOM 14632 O GLY A1816 29.725 26.179 -14.944 1.00 93.59 O -ATOM 14633 N MET A1817 31.196 27.861 -14.651 1.00 93.39 N -ATOM 14634 CA MET A1817 32.400 27.023 -14.698 1.00 93.39 C -ATOM 14635 C MET A1817 32.435 25.954 -13.594 1.00 93.39 C -ATOM 14636 CB MET A1817 33.669 27.886 -14.612 1.00 93.39 C -ATOM 14637 O MET A1817 32.834 24.823 -13.878 1.00 93.39 O -ATOM 14638 CG MET A1817 33.928 28.699 -15.884 1.00 93.39 C -ATOM 14639 SD MET A1817 35.601 29.400 -15.985 1.00 93.39 S -ATOM 14640 CE MET A1817 35.504 30.668 -14.692 1.00 93.39 C -ATOM 14641 N ILE A1818 32.011 26.280 -12.366 1.00 92.92 N -ATOM 14642 CA ILE A1818 31.928 25.339 -11.234 1.00 92.92 C -ATOM 14643 C ILE A1818 30.859 24.265 -11.504 1.00 92.92 C -ATOM 14644 CB ILE A1818 31.721 26.126 -9.909 1.00 92.92 C -ATOM 14645 O ILE A1818 31.182 23.074 -11.471 1.00 92.92 O -ATOM 14646 CG1 ILE A1818 33.037 26.836 -9.510 1.00 92.92 C -ATOM 14647 CG2 ILE A1818 31.198 25.264 -8.738 1.00 92.92 C -ATOM 14648 CD1 ILE A1818 32.857 27.919 -8.433 1.00 92.92 C -ATOM 14649 N ALA A1819 29.633 24.664 -11.859 1.00 93.54 N -ATOM 14650 CA ALA A1819 28.534 23.758 -12.212 1.00 93.54 C -ATOM 14651 C ALA A1819 28.931 22.782 -13.341 1.00 93.54 C -ATOM 14652 CB ALA A1819 27.329 24.624 -12.613 1.00 93.54 C -ATOM 14653 O ALA A1819 28.841 21.557 -13.200 1.00 93.54 O -ATOM 14654 N ALA A1820 29.486 23.314 -14.434 1.00 92.24 N -ATOM 14655 CA ALA A1820 29.913 22.538 -15.597 1.00 92.24 C -ATOM 14656 C ALA A1820 31.155 21.657 -15.351 1.00 92.24 C -ATOM 14657 CB ALA A1820 30.170 23.519 -16.743 1.00 92.24 C -ATOM 14658 O ALA A1820 31.383 20.707 -16.105 1.00 92.24 O -ATOM 14659 N TYR A1821 31.983 21.956 -14.342 1.00 89.75 N -ATOM 14660 CA TYR A1821 33.158 21.149 -13.992 1.00 89.75 C -ATOM 14661 C TYR A1821 32.820 19.978 -13.063 1.00 89.75 C -ATOM 14662 CB TYR A1821 34.242 22.046 -13.381 1.00 89.75 C -ATOM 14663 O TYR A1821 33.307 18.870 -13.291 1.00 89.75 O -ATOM 14664 CG TYR A1821 35.501 21.306 -12.962 1.00 89.75 C -ATOM 14665 CD1 TYR A1821 35.861 21.251 -11.603 1.00 89.75 C -ATOM 14666 CD2 TYR A1821 36.303 20.661 -13.924 1.00 89.75 C -ATOM 14667 CE1 TYR A1821 37.020 20.562 -11.201 1.00 89.75 C -ATOM 14668 CE2 TYR A1821 37.470 19.977 -13.531 1.00 89.75 C -ATOM 14669 OH TYR A1821 38.949 19.258 -11.790 1.00 89.75 O -ATOM 14670 CZ TYR A1821 37.827 19.925 -12.167 1.00 89.75 C -ATOM 14671 N TYR A1822 31.979 20.205 -12.050 1.00 89.89 N -ATOM 14672 CA TYR A1822 31.603 19.176 -11.073 1.00 89.89 C -ATOM 14673 C TYR A1822 30.373 18.352 -11.461 1.00 89.89 C -ATOM 14674 CB TYR A1822 31.425 19.821 -9.697 1.00 89.89 C -ATOM 14675 O TYR A1822 30.104 17.346 -10.799 1.00 89.89 O -ATOM 14676 CG TYR A1822 32.732 20.256 -9.076 1.00 89.89 C -ATOM 14677 CD1 TYR A1822 33.685 19.287 -8.717 1.00 89.89 C -ATOM 14678 CD2 TYR A1822 33.009 21.618 -8.884 1.00 89.89 C -ATOM 14679 CE1 TYR A1822 34.929 19.685 -8.196 1.00 89.89 C -ATOM 14680 CE2 TYR A1822 34.240 22.020 -8.335 1.00 89.89 C -ATOM 14681 OH TYR A1822 36.438 21.422 -7.529 1.00 89.89 O -ATOM 14682 CZ TYR A1822 35.215 21.054 -8.002 1.00 89.89 C -ATOM 14683 N TYR A1823 29.661 18.738 -12.526 1.00 92.60 N -ATOM 14684 CA TYR A1823 28.383 18.144 -12.929 1.00 92.60 C -ATOM 14685 C TYR A1823 27.333 18.313 -11.822 1.00 92.60 C -ATOM 14686 CB TYR A1823 28.607 16.705 -13.413 1.00 92.60 C -ATOM 14687 O TYR A1823 26.853 17.345 -11.229 1.00 92.60 O -ATOM 14688 CG TYR A1823 27.561 16.189 -14.370 1.00 92.60 C -ATOM 14689 CD1 TYR A1823 26.344 15.649 -13.907 1.00 92.60 C -ATOM 14690 CD2 TYR A1823 27.836 16.227 -15.745 1.00 92.60 C -ATOM 14691 CE1 TYR A1823 25.398 15.153 -14.825 1.00 92.60 C -ATOM 14692 CE2 TYR A1823 26.908 15.705 -16.655 1.00 92.60 C -ATOM 14693 OH TYR A1823 24.749 14.753 -17.097 1.00 92.60 O -ATOM 14694 CZ TYR A1823 25.675 15.186 -16.205 1.00 92.60 C -ATOM 14695 N ILE A1824 27.079 19.577 -11.492 1.00 92.74 N -ATOM 14696 CA ILE A1824 26.119 20.023 -10.480 1.00 92.74 C -ATOM 14697 C ILE A1824 25.135 20.963 -11.171 1.00 92.74 C -ATOM 14698 CB ILE A1824 26.844 20.710 -9.302 1.00 92.74 C -ATOM 14699 O ILE A1824 25.557 21.759 -12.012 1.00 92.74 O -ATOM 14700 CG1 ILE A1824 27.758 19.703 -8.572 1.00 92.74 C -ATOM 14701 CG2 ILE A1824 25.861 21.332 -8.294 1.00 92.74 C -ATOM 14702 CD1 ILE A1824 28.727 20.390 -7.610 1.00 92.74 C -ATOM 14703 N ASN A1825 23.860 20.864 -10.811 1.00 93.69 N -ATOM 14704 CA ASN A1825 22.791 21.687 -11.351 1.00 93.69 C -ATOM 14705 C ASN A1825 23.017 23.177 -11.040 1.00 93.69 C -ATOM 14706 CB ASN A1825 21.457 21.151 -10.812 1.00 93.69 C -ATOM 14707 O ASN A1825 23.433 23.544 -9.934 1.00 93.69 O -ATOM 14708 CG ASN A1825 20.263 21.864 -11.415 1.00 93.69 C -ATOM 14709 ND2 ASN A1825 19.619 21.317 -12.408 1.00 93.69 N -ATOM 14710 OD1 ASN A1825 19.913 22.959 -11.016 1.00 93.69 O -ATOM 14711 N TYR A1826 22.734 24.048 -12.007 1.00 93.36 N -ATOM 14712 CA TYR A1826 22.928 25.492 -11.867 1.00 93.36 C -ATOM 14713 C TYR A1826 22.176 26.081 -10.656 1.00 93.36 C -ATOM 14714 CB TYR A1826 22.573 26.198 -13.186 1.00 93.36 C -ATOM 14715 O TYR A1826 22.750 26.905 -9.941 1.00 93.36 O -ATOM 14716 CG TYR A1826 21.094 26.459 -13.403 1.00 93.36 C -ATOM 14717 CD1 TYR A1826 20.226 25.410 -13.766 1.00 93.36 C -ATOM 14718 CD2 TYR A1826 20.584 27.757 -13.204 1.00 93.36 C -ATOM 14719 CE1 TYR A1826 18.848 25.663 -13.915 1.00 93.36 C -ATOM 14720 CE2 TYR A1826 19.210 28.014 -13.365 1.00 93.36 C -ATOM 14721 OH TYR A1826 17.006 27.191 -13.843 1.00 93.36 O -ATOM 14722 CZ TYR A1826 18.337 26.963 -13.713 1.00 93.36 C -ATOM 14723 N THR A1827 20.970 25.588 -10.338 1.00 93.87 N -ATOM 14724 CA THR A1827 20.188 26.023 -9.163 1.00 93.87 C -ATOM 14725 C THR A1827 20.861 25.657 -7.839 1.00 93.87 C -ATOM 14726 CB THR A1827 18.755 25.463 -9.146 1.00 93.87 C -ATOM 14727 O THR A1827 20.871 26.467 -6.913 1.00 93.87 O -ATOM 14728 CG2 THR A1827 17.970 25.759 -10.419 1.00 93.87 C -ATOM 14729 OG1 THR A1827 18.748 24.070 -8.952 1.00 93.87 O -ATOM 14730 N THR A1828 21.512 24.490 -7.748 1.00 95.01 N -ATOM 14731 CA THR A1828 22.312 24.102 -6.575 1.00 95.01 C -ATOM 14732 C THR A1828 23.477 25.077 -6.373 1.00 95.01 C -ATOM 14733 CB THR A1828 22.835 22.657 -6.707 1.00 95.01 C -ATOM 14734 O THR A1828 23.745 25.496 -5.245 1.00 95.01 O -ATOM 14735 CG2 THR A1828 23.790 22.266 -5.583 1.00 95.01 C -ATOM 14736 OG1 THR A1828 21.782 21.725 -6.640 1.00 95.01 O -ATOM 14737 N ILE A1829 24.159 25.490 -7.448 1.00 93.60 N -ATOM 14738 CA ILE A1829 25.268 26.453 -7.360 1.00 93.60 C -ATOM 14739 C ILE A1829 24.777 27.880 -7.061 1.00 93.60 C -ATOM 14740 CB ILE A1829 26.174 26.365 -8.609 1.00 93.60 C -ATOM 14741 O ILE A1829 25.430 28.588 -6.290 1.00 93.60 O -ATOM 14742 CG1 ILE A1829 26.826 24.972 -8.773 1.00 93.60 C -ATOM 14743 CG2 ILE A1829 27.284 27.429 -8.573 1.00 93.60 C -ATOM 14744 CD1 ILE A1829 27.573 24.429 -7.544 1.00 93.60 C -ATOM 14745 N GLU A1830 23.619 28.294 -7.578 1.00 93.76 N -ATOM 14746 CA GLU A1830 22.974 29.554 -7.191 1.00 93.76 C -ATOM 14747 C GLU A1830 22.609 29.552 -5.699 1.00 93.76 C -ATOM 14748 CB GLU A1830 21.744 29.815 -8.073 1.00 93.76 C -ATOM 14749 O GLU A1830 23.029 30.445 -4.958 1.00 93.76 O -ATOM 14750 CG GLU A1830 21.091 31.161 -7.712 1.00 93.76 C -ATOM 14751 CD GLU A1830 19.910 31.544 -8.611 1.00 93.76 C -ATOM 14752 OE1 GLU A1830 19.354 32.638 -8.371 1.00 93.76 O -ATOM 14753 OE2 GLU A1830 19.602 30.780 -9.551 1.00 93.76 O -ATOM 14754 N LEU A1831 21.926 28.507 -5.220 1.00 93.26 N -ATOM 14755 CA LEU A1831 21.581 28.317 -3.810 1.00 93.26 C -ATOM 14756 C LEU A1831 22.824 28.356 -2.913 1.00 93.26 C -ATOM 14757 CB LEU A1831 20.839 26.976 -3.667 1.00 93.26 C -ATOM 14758 O LEU A1831 22.810 28.995 -1.854 1.00 93.26 O -ATOM 14759 CG LEU A1831 20.493 26.596 -2.216 1.00 93.26 C -ATOM 14760 CD1 LEU A1831 19.488 27.562 -1.583 1.00 93.26 C -ATOM 14761 CD2 LEU A1831 19.908 25.192 -2.177 1.00 93.26 C -ATOM 14762 N PHE A1832 23.916 27.713 -3.337 1.00 94.42 N -ATOM 14763 CA PHE A1832 25.205 27.781 -2.652 1.00 94.42 C -ATOM 14764 C PHE A1832 25.732 29.223 -2.635 1.00 94.42 C -ATOM 14765 CB PHE A1832 26.210 26.818 -3.310 1.00 94.42 C -ATOM 14766 O PHE A1832 26.105 29.712 -1.569 1.00 94.42 O -ATOM 14767 CG PHE A1832 26.048 25.324 -3.050 1.00 94.42 C -ATOM 14768 CD1 PHE A1832 24.905 24.779 -2.424 1.00 94.42 C -ATOM 14769 CD2 PHE A1832 27.074 24.455 -3.473 1.00 94.42 C -ATOM 14770 CE1 PHE A1832 24.798 23.394 -2.215 1.00 94.42 C -ATOM 14771 CE2 PHE A1832 26.967 23.068 -3.264 1.00 94.42 C -ATOM 14772 CZ PHE A1832 25.831 22.538 -2.628 1.00 94.42 C -ATOM 14773 N SER A1833 25.701 29.941 -3.761 1.00 91.92 N -ATOM 14774 CA SER A1833 26.144 31.339 -3.840 1.00 91.92 C -ATOM 14775 C SER A1833 25.273 32.323 -3.046 1.00 91.92 C -ATOM 14776 CB SER A1833 26.219 31.800 -5.298 1.00 91.92 C -ATOM 14777 O SER A1833 25.776 33.384 -2.674 1.00 91.92 O -ATOM 14778 OG SER A1833 26.879 33.055 -5.334 1.00 91.92 O -ATOM 14779 N MET A1834 23.998 32.015 -2.781 1.00 91.72 N -ATOM 14780 CA MET A1834 23.126 32.836 -1.928 1.00 91.72 C -ATOM 14781 C MET A1834 23.246 32.495 -0.435 1.00 91.72 C -ATOM 14782 CB MET A1834 21.660 32.710 -2.368 1.00 91.72 C -ATOM 14783 O MET A1834 23.088 33.375 0.412 1.00 91.72 O -ATOM 14784 CG MET A1834 21.401 33.227 -3.787 1.00 91.72 C -ATOM 14785 SD MET A1834 19.677 33.710 -4.064 1.00 91.72 S -ATOM 14786 CE MET A1834 19.775 35.483 -3.721 1.00 91.72 C -ATOM 14787 N SER A1835 23.517 31.231 -0.098 1.00 92.69 N -ATOM 14788 CA SER A1835 23.495 30.740 1.290 1.00 92.69 C -ATOM 14789 C SER A1835 24.864 30.787 1.977 1.00 92.69 C -ATOM 14790 CB SER A1835 22.973 29.302 1.332 1.00 92.69 C -ATOM 14791 O SER A1835 24.966 31.049 3.184 1.00 92.69 O -ATOM 14792 OG SER A1835 21.732 29.179 0.675 1.00 92.69 O -ATOM 14793 N LEU A1836 25.934 30.513 1.227 1.00 93.92 N -ATOM 14794 CA LEU A1836 27.297 30.491 1.745 1.00 93.92 C -ATOM 14795 C LEU A1836 27.775 31.913 2.063 1.00 93.92 C -ATOM 14796 CB LEU A1836 28.233 29.781 0.751 1.00 93.92 C -ATOM 14797 O LEU A1836 27.584 32.856 1.304 1.00 93.92 O -ATOM 14798 CG LEU A1836 27.957 28.276 0.554 1.00 93.92 C -ATOM 14799 CD1 LEU A1836 28.774 27.732 -0.616 1.00 93.92 C -ATOM 14800 CD2 LEU A1836 28.327 27.447 1.787 1.00 93.92 C -ATOM 14801 N ASN A1837 28.415 32.066 3.218 1.00 93.36 N -ATOM 14802 CA ASN A1837 28.899 33.351 3.723 1.00 93.36 C -ATOM 14803 C ASN A1837 30.172 33.196 4.574 1.00 93.36 C -ATOM 14804 CB ASN A1837 27.757 34.034 4.500 1.00 93.36 C -ATOM 14805 O ASN A1837 30.467 32.112 5.088 1.00 93.36 O -ATOM 14806 CG ASN A1837 27.353 33.259 5.738 1.00 93.36 C -ATOM 14807 ND2 ASN A1837 26.342 32.427 5.645 1.00 93.36 N -ATOM 14808 OD1 ASN A1837 27.979 33.383 6.785 1.00 93.36 O -ATOM 14809 N ALA A1838 30.874 34.307 4.817 1.00 90.87 N -ATOM 14810 CA ALA A1838 32.137 34.371 5.566 1.00 90.87 C -ATOM 14811 C ALA A1838 32.115 33.792 7.004 1.00 90.87 C -ATOM 14812 CB ALA A1838 32.575 35.841 5.597 1.00 90.87 C -ATOM 14813 O ALA A1838 33.176 33.637 7.611 1.00 90.87 O -ATOM 14814 N LYS A1839 30.934 33.492 7.571 1.00 92.13 N -ATOM 14815 CA LYS A1839 30.748 32.918 8.919 1.00 92.13 C -ATOM 14816 C LYS A1839 30.194 31.485 8.907 1.00 92.13 C -ATOM 14817 CB LYS A1839 29.855 33.844 9.761 1.00 92.13 C -ATOM 14818 O LYS A1839 29.917 30.944 9.979 1.00 92.13 O -ATOM 14819 CG LYS A1839 30.463 35.238 9.963 1.00 92.13 C -ATOM 14820 CD LYS A1839 29.528 36.112 10.804 1.00 92.13 C -ATOM 14821 CE LYS A1839 30.129 37.514 10.936 1.00 92.13 C -ATOM 14822 NZ LYS A1839 29.191 38.450 11.601 1.00 92.13 N -ATOM 14823 N THR A1840 30.024 30.875 7.733 1.00 92.64 N -ATOM 14824 CA THR A1840 29.527 29.495 7.596 1.00 92.64 C -ATOM 14825 C THR A1840 30.492 28.507 8.257 1.00 92.64 C -ATOM 14826 CB THR A1840 29.280 29.092 6.131 1.00 92.64 C -ATOM 14827 O THR A1840 31.705 28.708 8.254 1.00 92.64 O -ATOM 14828 CG2 THR A1840 28.333 27.897 6.003 1.00 92.64 C -ATOM 14829 OG1 THR A1840 28.664 30.150 5.447 1.00 92.64 O -ATOM 14830 N LYS A1841 29.945 27.444 8.849 1.00 92.05 N -ATOM 14831 CA LYS A1841 30.675 26.349 9.510 1.00 92.05 C -ATOM 14832 C LYS A1841 30.014 25.017 9.169 1.00 92.05 C -ATOM 14833 CB LYS A1841 30.678 26.551 11.037 1.00 92.05 C -ATOM 14834 O LYS A1841 28.875 25.028 8.711 1.00 92.05 O -ATOM 14835 CG LYS A1841 31.330 27.868 11.477 1.00 92.05 C -ATOM 14836 CD LYS A1841 31.573 27.876 12.989 1.00 92.05 C -ATOM 14837 CE LYS A1841 32.284 29.177 13.372 1.00 92.05 C -ATOM 14838 NZ LYS A1841 32.890 29.087 14.722 1.00 92.05 N -ATOM 14839 N VAL A1842 30.662 23.899 9.504 1.00 91.75 N -ATOM 14840 CA VAL A1842 30.194 22.506 9.316 1.00 91.75 C -ATOM 14841 C VAL A1842 28.672 22.316 9.447 1.00 91.75 C -ATOM 14842 CB VAL A1842 30.948 21.568 10.284 1.00 91.75 C -ATOM 14843 O VAL A1842 28.064 21.794 8.521 1.00 91.75 O -ATOM 14844 CG1 VAL A1842 30.494 20.111 10.168 1.00 91.75 C -ATOM 14845 CG2 VAL A1842 32.460 21.611 10.023 1.00 91.75 C -ATOM 14846 N ARG A1843 28.017 22.804 10.519 1.00 91.29 N -ATOM 14847 CA ARG A1843 26.541 22.735 10.652 1.00 91.29 C -ATOM 14848 C ARG A1843 25.811 23.326 9.437 1.00 91.29 C -ATOM 14849 CB ARG A1843 26.055 23.414 11.954 1.00 91.29 C -ATOM 14850 O ARG A1843 24.929 22.680 8.889 1.00 91.29 O -ATOM 14851 CG ARG A1843 24.513 23.406 12.035 1.00 91.29 C -ATOM 14852 CD ARG A1843 23.918 24.171 13.218 1.00 91.29 C -ATOM 14853 NE ARG A1843 22.486 24.407 12.952 1.00 91.29 N -ATOM 14854 NH1 ARG A1843 21.737 24.870 15.076 1.00 91.29 N -ATOM 14855 NH2 ARG A1843 20.296 24.744 13.359 1.00 91.29 N -ATOM 14856 CZ ARG A1843 21.517 24.674 13.803 1.00 91.29 C -ATOM 14857 N GLY A1844 26.155 24.558 9.064 1.00 92.21 N -ATOM 14858 CA GLY A1844 25.541 25.264 7.941 1.00 92.21 C -ATOM 14859 C GLY A1844 25.944 24.677 6.590 1.00 92.21 C -ATOM 14860 O GLY A1844 25.127 24.670 5.685 1.00 92.21 O -ATOM 14861 N LEU A1845 27.155 24.123 6.468 1.00 94.39 N -ATOM 14862 CA LEU A1845 27.570 23.394 5.265 1.00 94.39 C -ATOM 14863 C LEU A1845 26.721 22.131 5.058 1.00 94.39 C -ATOM 14864 CB LEU A1845 29.069 23.053 5.337 1.00 94.39 C -ATOM 14865 O LEU A1845 26.225 21.925 3.960 1.00 94.39 O -ATOM 14866 CG LEU A1845 30.021 24.262 5.333 1.00 94.39 C -ATOM 14867 CD1 LEU A1845 31.452 23.790 5.572 1.00 94.39 C -ATOM 14868 CD2 LEU A1845 29.986 25.030 4.012 1.00 94.39 C -ATOM 14869 N ILE A1846 26.476 21.336 6.108 1.00 94.86 N -ATOM 14870 CA ILE A1846 25.573 20.171 6.040 1.00 94.86 C -ATOM 14871 C ILE A1846 24.148 20.613 5.665 1.00 94.86 C -ATOM 14872 CB ILE A1846 25.604 19.372 7.369 1.00 94.86 C -ATOM 14873 O ILE A1846 23.516 19.975 4.830 1.00 94.86 O -ATOM 14874 CG1 ILE A1846 27.003 18.754 7.615 1.00 94.86 C -ATOM 14875 CG2 ILE A1846 24.548 18.248 7.381 1.00 94.86 C -ATOM 14876 CD1 ILE A1846 27.222 18.266 9.055 1.00 94.86 C -ATOM 14877 N GLU A1847 23.650 21.711 6.245 1.00 93.37 N -ATOM 14878 CA GLU A1847 22.324 22.280 5.948 1.00 93.37 C -ATOM 14879 C GLU A1847 22.208 22.718 4.474 1.00 93.37 C -ATOM 14880 CB GLU A1847 22.028 23.390 6.989 1.00 93.37 C -ATOM 14881 O GLU A1847 21.312 22.258 3.776 1.00 93.37 O -ATOM 14882 CG GLU A1847 20.538 23.672 7.268 1.00 93.37 C -ATOM 14883 CD GLU A1847 20.280 24.495 8.563 1.00 93.37 C -ATOM 14884 OE1 GLU A1847 19.267 25.229 8.612 1.00 93.37 O -ATOM 14885 OE2 GLU A1847 21.034 24.363 9.569 1.00 93.37 O -ATOM 14886 N ILE A1848 23.171 23.493 3.965 1.00 94.57 N -ATOM 14887 CA ILE A1848 23.204 23.984 2.576 1.00 94.57 C -ATOM 14888 C ILE A1848 23.379 22.839 1.568 1.00 94.57 C -ATOM 14889 CB ILE A1848 24.306 25.065 2.441 1.00 94.57 C -ATOM 14890 O ILE A1848 22.669 22.793 0.570 1.00 94.57 O -ATOM 14891 CG1 ILE A1848 23.892 26.322 3.243 1.00 94.57 C -ATOM 14892 CG2 ILE A1848 24.580 25.447 0.975 1.00 94.57 C -ATOM 14893 CD1 ILE A1848 25.029 27.326 3.470 1.00 94.57 C -ATOM 14894 N ILE A1849 24.280 21.889 1.835 1.00 95.43 N -ATOM 14895 CA ILE A1849 24.542 20.754 0.935 1.00 95.43 C -ATOM 14896 C ILE A1849 23.346 19.798 0.883 1.00 95.43 C -ATOM 14897 CB ILE A1849 25.860 20.053 1.339 1.00 95.43 C -ATOM 14898 O ILE A1849 23.066 19.251 -0.177 1.00 95.43 O -ATOM 14899 CG1 ILE A1849 27.040 20.998 1.007 1.00 95.43 C -ATOM 14900 CG2 ILE A1849 26.050 18.686 0.651 1.00 95.43 C -ATOM 14901 CD1 ILE A1849 28.367 20.558 1.626 1.00 95.43 C -ATOM 14902 N SER A1850 22.606 19.620 1.984 1.00 95.11 N -ATOM 14903 CA SER A1850 21.387 18.790 1.985 1.00 95.11 C -ATOM 14904 C SER A1850 20.290 19.355 1.078 1.00 95.11 C -ATOM 14905 CB SER A1850 20.808 18.653 3.392 1.00 95.11 C -ATOM 14906 O SER A1850 19.498 18.586 0.539 1.00 95.11 O -ATOM 14907 OG SER A1850 21.755 18.100 4.286 1.00 95.11 O -ATOM 14908 N ASN A1851 20.273 20.677 0.885 1.00 95.05 N -ATOM 14909 CA ASN A1851 19.295 21.399 0.069 1.00 95.05 C -ATOM 14910 C ASN A1851 19.641 21.413 -1.439 1.00 95.05 C -ATOM 14911 CB ASN A1851 19.110 22.814 0.642 1.00 95.05 C -ATOM 14912 O ASN A1851 19.001 22.126 -2.203 1.00 95.05 O -ATOM 14913 CG ASN A1851 18.568 22.887 2.062 1.00 95.05 C -ATOM 14914 ND2 ASN A1851 18.378 24.088 2.557 1.00 95.05 N -ATOM 14915 OD1 ASN A1851 18.303 21.915 2.753 1.00 95.05 O -ATOM 14916 N ALA A1852 20.655 20.659 -1.878 1.00 95.38 N -ATOM 14917 CA ALA A1852 21.004 20.517 -3.292 1.00 95.38 C -ATOM 14918 C ALA A1852 19.925 19.748 -4.084 1.00 95.38 C -ATOM 14919 CB ALA A1852 22.367 19.821 -3.369 1.00 95.38 C -ATOM 14920 O ALA A1852 19.395 18.742 -3.599 1.00 95.38 O -ATOM 14921 N ALA A1853 19.657 20.167 -5.326 1.00 93.49 N -ATOM 14922 CA ALA A1853 18.690 19.532 -6.230 1.00 93.49 C -ATOM 14923 C ALA A1853 19.034 18.055 -6.514 1.00 93.49 C -ATOM 14924 CB ALA A1853 18.647 20.354 -7.524 1.00 93.49 C -ATOM 14925 O ALA A1853 18.156 17.201 -6.613 1.00 93.49 O -ATOM 14926 N GLU A1854 20.324 17.705 -6.510 1.00 91.65 N -ATOM 14927 CA GLU A1854 20.838 16.332 -6.613 1.00 91.65 C -ATOM 14928 C GLU A1854 20.277 15.365 -5.551 1.00 91.65 C -ATOM 14929 CB GLU A1854 22.369 16.355 -6.457 1.00 91.65 C -ATOM 14930 O GLU A1854 20.346 14.141 -5.736 1.00 91.65 O -ATOM 14931 CG GLU A1854 23.132 16.934 -7.654 1.00 91.65 C -ATOM 14932 CD GLU A1854 23.090 18.464 -7.796 1.00 91.65 C -ATOM 14933 OE1 GLU A1854 23.560 18.928 -8.850 1.00 91.65 O -ATOM 14934 OE2 GLU A1854 22.661 19.180 -6.863 1.00 91.65 O -ATOM 14935 N TYR A1855 19.749 15.896 -4.445 1.00 94.75 N -ATOM 14936 CA TYR A1855 19.112 15.143 -3.368 1.00 94.75 C -ATOM 14937 C TYR A1855 17.593 15.278 -3.322 1.00 94.75 C -ATOM 14938 CB TYR A1855 19.701 15.564 -2.024 1.00 94.75 C -ATOM 14939 O TYR A1855 16.961 14.518 -2.592 1.00 94.75 O -ATOM 14940 CG TYR A1855 21.194 15.376 -1.888 1.00 94.75 C -ATOM 14941 CD1 TYR A1855 21.816 14.175 -2.288 1.00 94.75 C -ATOM 14942 CD2 TYR A1855 21.948 16.398 -1.287 1.00 94.75 C -ATOM 14943 CE1 TYR A1855 23.191 13.993 -2.062 1.00 94.75 C -ATOM 14944 CE2 TYR A1855 23.307 16.193 -1.012 1.00 94.75 C -ATOM 14945 OH TYR A1855 25.213 14.780 -1.050 1.00 94.75 O -ATOM 14946 CZ TYR A1855 23.920 14.985 -1.384 1.00 94.75 C -ATOM 14947 N GLU A1856 16.980 16.156 -4.121 1.00 89.54 N -ATOM 14948 CA GLU A1856 15.520 16.197 -4.235 1.00 89.54 C -ATOM 14949 C GLU A1856 14.980 14.834 -4.692 1.00 89.54 C -ATOM 14950 CB GLU A1856 15.086 17.311 -5.196 1.00 89.54 C -ATOM 14951 O GLU A1856 13.932 14.387 -4.227 1.00 89.54 O -ATOM 14952 CG GLU A1856 13.555 17.442 -5.176 1.00 89.54 C -ATOM 14953 CD GLU A1856 13.001 18.572 -6.047 1.00 89.54 C -ATOM 14954 OE1 GLU A1856 11.753 18.670 -6.054 1.00 89.54 O -ATOM 14955 OE2 GLU A1856 13.801 19.279 -6.694 1.00 89.54 O -ATOM 14956 N ASN A1857 15.731 14.114 -5.533 1.00 85.76 N -ATOM 14957 CA ASN A1857 15.382 12.778 -6.020 1.00 85.76 C -ATOM 14958 C ASN A1857 15.265 11.698 -4.929 1.00 85.76 C -ATOM 14959 CB ASN A1857 16.351 12.379 -7.152 1.00 85.76 C -ATOM 14960 O ASN A1857 14.581 10.703 -5.173 1.00 85.76 O -ATOM 14961 CG ASN A1857 16.000 13.066 -8.465 1.00 85.76 C -ATOM 14962 ND2 ASN A1857 16.769 12.867 -9.507 1.00 85.76 N -ATOM 14963 OD1 ASN A1857 15.010 13.763 -8.576 1.00 85.76 O -ATOM 14964 N ILE A1858 15.829 11.893 -3.727 1.00 90.98 N -ATOM 14965 CA ILE A1858 15.771 10.899 -2.644 1.00 90.98 C -ATOM 14966 C ILE A1858 14.301 10.573 -2.295 1.00 90.98 C -ATOM 14967 CB ILE A1858 16.587 11.369 -1.414 1.00 90.98 C -ATOM 14968 O ILE A1858 13.510 11.474 -1.997 1.00 90.98 O -ATOM 14969 CG1 ILE A1858 18.095 11.535 -1.732 1.00 90.98 C -ATOM 14970 CG2 ILE A1858 16.411 10.432 -0.202 1.00 90.98 C -ATOM 14971 CD1 ILE A1858 18.849 10.263 -2.152 1.00 90.98 C -ATOM 14972 N PRO A1859 13.885 9.292 -2.325 1.00 87.66 N -ATOM 14973 CA PRO A1859 12.484 8.928 -2.151 1.00 87.66 C -ATOM 14974 C PRO A1859 12.047 9.054 -0.690 1.00 87.66 C -ATOM 14975 CB PRO A1859 12.374 7.488 -2.664 1.00 87.66 C -ATOM 14976 O PRO A1859 12.753 8.622 0.220 1.00 87.66 O -ATOM 14977 CG PRO A1859 13.767 6.914 -2.402 1.00 87.66 C -ATOM 14978 CD PRO A1859 14.679 8.114 -2.653 1.00 87.66 C -ATOM 14979 N ILE A1860 10.833 9.560 -0.462 1.00 87.50 N -ATOM 14980 CA ILE A1860 10.152 9.507 0.839 1.00 87.50 C -ATOM 14981 C ILE A1860 9.173 8.330 0.812 1.00 87.50 C -ATOM 14982 CB ILE A1860 9.458 10.851 1.149 1.00 87.50 C -ATOM 14983 O ILE A1860 8.269 8.288 -0.027 1.00 87.50 O -ATOM 14984 CG1 ILE A1860 10.441 12.046 1.163 1.00 87.50 C -ATOM 14985 CG2 ILE A1860 8.667 10.782 2.471 1.00 87.50 C -ATOM 14986 CD1 ILE A1860 11.421 12.079 2.342 1.00 87.50 C -ATOM 14987 N ARG A1861 9.349 7.357 1.711 1.00 83.54 N -ATOM 14988 CA ARG A1861 8.516 6.139 1.775 1.00 83.54 C -ATOM 14989 C ARG A1861 7.351 6.290 2.762 1.00 83.54 C -ATOM 14990 CB ARG A1861 9.368 4.882 2.052 1.00 83.54 C -ATOM 14991 O ARG A1861 7.290 7.205 3.583 1.00 83.54 O -ATOM 14992 CG ARG A1861 10.580 4.713 1.118 1.00 83.54 C -ATOM 14993 CD ARG A1861 11.371 3.448 1.492 1.00 83.54 C -ATOM 14994 NE ARG A1861 12.575 3.287 0.655 1.00 83.54 N -ATOM 14995 NH1 ARG A1861 13.974 4.679 1.841 1.00 83.54 N -ATOM 14996 NH2 ARG A1861 14.713 3.691 0.006 1.00 83.54 N -ATOM 14997 CZ ARG A1861 13.739 3.885 0.841 1.00 83.54 C -ATOM 14998 N HIS A1862 6.390 5.372 2.682 1.00 75.74 N -ATOM 14999 CA HIS A1862 5.179 5.392 3.508 1.00 75.74 C -ATOM 15000 C HIS A1862 5.525 5.260 5.008 1.00 75.74 C -ATOM 15001 CB HIS A1862 4.234 4.284 3.009 1.00 75.74 C -ATOM 15002 O HIS A1862 6.162 4.291 5.411 1.00 75.74 O -ATOM 15003 CG HIS A1862 2.769 4.501 3.309 1.00 75.74 C -ATOM 15004 CD2 HIS A1862 1.757 4.546 2.385 1.00 75.74 C -ATOM 15005 ND1 HIS A1862 2.178 4.600 4.548 1.00 75.74 N -ATOM 15006 CE1 HIS A1862 0.850 4.686 4.375 1.00 75.74 C -ATOM 15007 NE2 HIS A1862 0.539 4.655 3.070 1.00 75.74 N -ATOM 15008 N HIS A1863 5.075 6.217 5.830 1.00 73.61 N -ATOM 15009 CA HIS A1863 5.384 6.358 7.269 1.00 73.61 C -ATOM 15010 C HIS A1863 6.852 6.663 7.651 1.00 73.61 C -ATOM 15011 CB HIS A1863 4.790 5.203 8.100 1.00 73.61 C -ATOM 15012 O HIS A1863 7.202 6.585 8.833 1.00 73.61 O -ATOM 15013 CG HIS A1863 3.310 5.005 7.917 1.00 73.61 C -ATOM 15014 CD2 HIS A1863 2.684 3.841 7.566 1.00 73.61 C -ATOM 15015 ND1 HIS A1863 2.333 5.947 8.139 1.00 73.61 N -ATOM 15016 CE1 HIS A1863 1.141 5.365 7.923 1.00 73.61 C -ATOM 15017 NE2 HIS A1863 1.309 4.090 7.532 1.00 73.61 N -ATOM 15018 N GLU A1864 7.714 7.080 6.712 1.00 83.85 N -ATOM 15019 CA GLU A1864 9.056 7.575 7.075 1.00 83.85 C -ATOM 15020 C GLU A1864 9.011 8.853 7.934 1.00 83.85 C -ATOM 15021 CB GLU A1864 9.939 7.794 5.832 1.00 83.85 C -ATOM 15022 O GLU A1864 9.959 9.122 8.667 1.00 83.85 O -ATOM 15023 CG GLU A1864 10.577 6.481 5.347 1.00 83.85 C -ATOM 15024 CD GLU A1864 11.524 6.668 4.146 1.00 83.85 C -ATOM 15025 OE1 GLU A1864 12.252 5.720 3.777 1.00 83.85 O -ATOM 15026 OE2 GLU A1864 11.544 7.756 3.531 1.00 83.85 O -ATOM 15027 N ASP A1865 7.904 9.600 7.945 1.00 81.89 N -ATOM 15028 CA ASP A1865 7.757 10.846 8.705 1.00 81.89 C -ATOM 15029 C ASP A1865 7.920 10.659 10.228 1.00 81.89 C -ATOM 15030 CB ASP A1865 6.401 11.488 8.365 1.00 81.89 C -ATOM 15031 O ASP A1865 8.514 11.498 10.913 1.00 81.89 O -ATOM 15032 CG ASP A1865 5.206 10.722 8.945 1.00 81.89 C -ATOM 15033 OD1 ASP A1865 4.999 9.554 8.537 1.00 81.89 O -ATOM 15034 OD2 ASP A1865 4.524 11.308 9.816 1.00 81.89 O -ATOM 15035 N ASN A1866 7.451 9.528 10.764 1.00 84.73 N -ATOM 15036 CA ASN A1866 7.653 9.154 12.165 1.00 84.73 C -ATOM 15037 C ASN A1866 9.053 8.570 12.413 1.00 84.73 C -ATOM 15038 CB ASN A1866 6.536 8.184 12.586 1.00 84.73 C -ATOM 15039 O ASN A1866 9.658 8.846 13.451 1.00 84.73 O -ATOM 15040 CG ASN A1866 5.235 8.898 12.917 1.00 84.73 C -ATOM 15041 ND2 ASN A1866 4.112 8.281 12.637 1.00 84.73 N -ATOM 15042 OD1 ASN A1866 5.215 9.980 13.489 1.00 84.73 O -ATOM 15043 N LEU A1867 9.597 7.809 11.458 1.00 86.71 N -ATOM 15044 CA LEU A1867 10.937 7.217 11.537 1.00 86.71 C -ATOM 15045 C LEU A1867 12.027 8.306 11.565 1.00 86.71 C -ATOM 15046 CB LEU A1867 11.105 6.280 10.326 1.00 86.71 C -ATOM 15047 O LEU A1867 12.888 8.318 12.447 1.00 86.71 O -ATOM 15048 CG LEU A1867 12.364 5.396 10.387 1.00 86.71 C -ATOM 15049 CD1 LEU A1867 12.115 4.128 11.206 1.00 86.71 C -ATOM 15050 CD2 LEU A1867 12.772 4.979 8.977 1.00 86.71 C -ATOM 15051 N LEU A1868 11.941 9.274 10.650 1.00 92.36 N -ATOM 15052 CA LEU A1868 12.836 10.428 10.568 1.00 92.36 C -ATOM 15053 C LEU A1868 12.684 11.343 11.788 1.00 92.36 C -ATOM 15054 CB LEU A1868 12.565 11.189 9.258 1.00 92.36 C -ATOM 15055 O LEU A1868 13.680 11.866 12.284 1.00 92.36 O -ATOM 15056 CG LEU A1868 12.910 10.405 7.975 1.00 92.36 C -ATOM 15057 CD1 LEU A1868 12.433 11.196 6.761 1.00 92.36 C -ATOM 15058 CD2 LEU A1868 14.412 10.144 7.831 1.00 92.36 C -ATOM 15059 N ARG A1869 11.478 11.467 12.359 1.00 90.55 N -ATOM 15060 CA ARG A1869 11.265 12.177 13.631 1.00 90.55 C -ATOM 15061 C ARG A1869 11.971 11.502 14.809 1.00 90.55 C -ATOM 15062 CB ARG A1869 9.759 12.333 13.862 1.00 90.55 C -ATOM 15063 O ARG A1869 12.524 12.203 15.655 1.00 90.55 O -ATOM 15064 CG ARG A1869 9.417 13.279 15.024 1.00 90.55 C -ATOM 15065 CD ARG A1869 7.902 13.362 15.263 1.00 90.55 C -ATOM 15066 NE ARG A1869 7.161 13.681 14.028 1.00 90.55 N -ATOM 15067 NH1 ARG A1869 5.106 14.119 14.959 1.00 90.55 N -ATOM 15068 NH2 ARG A1869 5.322 13.985 12.738 1.00 90.55 N -ATOM 15069 CZ ARG A1869 5.871 13.934 13.917 1.00 90.55 C -ATOM 15070 N GLN A1870 12.003 10.168 14.862 1.00 90.21 N -ATOM 15071 CA GLN A1870 12.780 9.427 15.866 1.00 90.21 C -ATOM 15072 C GLN A1870 14.296 9.544 15.633 1.00 90.21 C -ATOM 15073 CB GLN A1870 12.376 7.947 15.880 1.00 90.21 C -ATOM 15074 O GLN A1870 15.056 9.626 16.598 1.00 90.21 O -ATOM 15075 CG GLN A1870 10.955 7.687 16.403 1.00 90.21 C -ATOM 15076 CD GLN A1870 10.606 6.200 16.361 1.00 90.21 C -ATOM 15077 NE2 GLN A1870 9.345 5.843 16.255 1.00 90.21 N -ATOM 15078 OE1 GLN A1870 11.465 5.335 16.443 1.00 90.21 O -ATOM 15079 N LEU A1871 14.752 9.588 14.375 1.00 92.47 N -ATOM 15080 CA LEU A1871 16.161 9.822 14.033 1.00 92.47 C -ATOM 15081 C LEU A1871 16.603 11.248 14.414 1.00 92.47 C -ATOM 15082 CB LEU A1871 16.366 9.503 12.538 1.00 92.47 C -ATOM 15083 O LEU A1871 17.632 11.423 15.065 1.00 92.47 O -ATOM 15084 CG LEU A1871 17.823 9.597 12.040 1.00 92.47 C -ATOM 15085 CD1 LEU A1871 18.765 8.660 12.802 1.00 92.47 C -ATOM 15086 CD2 LEU A1871 17.880 9.228 10.557 1.00 92.47 C -ATOM 15087 N ALA A1872 15.776 12.259 14.132 1.00 92.70 N -ATOM 15088 CA ALA A1872 16.016 13.667 14.464 1.00 92.70 C -ATOM 15089 C ALA A1872 16.144 13.960 15.974 1.00 92.70 C -ATOM 15090 CB ALA A1872 14.888 14.496 13.843 1.00 92.70 C -ATOM 15091 O ALA A1872 16.684 14.996 16.363 1.00 92.70 O -ATOM 15092 N GLN A1873 15.674 13.057 16.841 1.00 90.40 N -ATOM 15093 CA GLN A1873 15.900 13.141 18.289 1.00 90.40 C -ATOM 15094 C GLN A1873 17.288 12.636 18.717 1.00 90.40 C -ATOM 15095 CB GLN A1873 14.799 12.367 19.027 1.00 90.40 C -ATOM 15096 O GLN A1873 17.749 13.009 19.796 1.00 90.40 O -ATOM 15097 CG GLN A1873 13.428 13.052 18.911 1.00 90.40 C -ATOM 15098 CD GLN A1873 12.313 12.260 19.587 1.00 90.40 C -ATOM 15099 NE2 GLN A1873 11.069 12.635 19.391 1.00 90.40 N -ATOM 15100 OE1 GLN A1873 12.524 11.310 20.318 1.00 90.40 O -ATOM 15101 N LYS A1874 17.943 11.806 17.892 1.00 91.69 N -ATOM 15102 CA LYS A1874 19.212 11.118 18.189 1.00 91.69 C -ATOM 15103 C LYS A1874 20.441 11.819 17.595 1.00 91.69 C -ATOM 15104 CB LYS A1874 19.126 9.662 17.684 1.00 91.69 C -ATOM 15105 O LYS A1874 21.530 11.676 18.143 1.00 91.69 O -ATOM 15106 CG LYS A1874 18.026 8.836 18.379 1.00 91.69 C -ATOM 15107 CD LYS A1874 17.837 7.468 17.705 1.00 91.69 C -ATOM 15108 CE LYS A1874 16.665 6.720 18.356 1.00 91.69 C -ATOM 15109 NZ LYS A1874 16.366 5.440 17.663 1.00 91.69 N -ATOM 15110 N VAL A1875 20.288 12.552 16.487 1.00 92.55 N -ATOM 15111 CA VAL A1875 21.409 13.198 15.772 1.00 92.55 C -ATOM 15112 C VAL A1875 21.971 14.450 16.486 1.00 92.55 C -ATOM 15113 CB VAL A1875 21.057 13.525 14.309 1.00 92.55 C -ATOM 15114 O VAL A1875 21.242 15.105 17.238 1.00 92.55 O -ATOM 15115 CG1 VAL A1875 20.739 12.263 13.498 1.00 92.55 C -ATOM 15116 CG2 VAL A1875 19.907 14.530 14.194 1.00 92.55 C -ATOM 15117 N PRO A1876 23.250 14.834 16.260 1.00 90.18 N -ATOM 15118 CA PRO A1876 23.899 15.929 16.999 1.00 90.18 C -ATOM 15119 C PRO A1876 23.402 17.355 16.699 1.00 90.18 C -ATOM 15120 CB PRO A1876 25.394 15.819 16.670 1.00 90.18 C -ATOM 15121 O PRO A1876 23.609 18.257 17.517 1.00 90.18 O -ATOM 15122 CG PRO A1876 25.567 14.357 16.274 1.00 90.18 C -ATOM 15123 CD PRO A1876 24.269 14.090 15.524 1.00 90.18 C -ATOM 15124 N HIS A1877 22.796 17.608 15.537 1.00 90.96 N -ATOM 15125 CA HIS A1877 22.306 18.925 15.122 1.00 90.96 C -ATOM 15126 C HIS A1877 20.810 18.873 14.801 1.00 90.96 C -ATOM 15127 CB HIS A1877 23.129 19.474 13.944 1.00 90.96 C -ATOM 15128 O HIS A1877 20.372 18.259 13.830 1.00 90.96 O -ATOM 15129 CG HIS A1877 24.576 19.759 14.263 1.00 90.96 C -ATOM 15130 CD2 HIS A1877 25.581 19.951 13.353 1.00 90.96 C -ATOM 15131 ND1 HIS A1877 25.129 19.904 15.517 1.00 90.96 N -ATOM 15132 CE1 HIS A1877 26.432 20.190 15.362 1.00 90.96 C -ATOM 15133 NE2 HIS A1877 26.750 20.253 14.061 1.00 90.96 N -ATOM 15134 N LYS A1878 20.016 19.559 15.629 1.00 90.19 N -ATOM 15135 CA LYS A1878 18.565 19.663 15.454 1.00 90.19 C -ATOM 15136 C LYS A1878 18.214 20.716 14.402 1.00 90.19 C -ATOM 15137 CB LYS A1878 17.866 19.942 16.794 1.00 90.19 C -ATOM 15138 O LYS A1878 18.751 21.825 14.426 1.00 90.19 O -ATOM 15139 CG LYS A1878 18.115 18.801 17.791 1.00 90.19 C -ATOM 15140 CD LYS A1878 17.310 18.973 19.081 1.00 90.19 C -ATOM 15141 CE LYS A1878 17.624 17.780 19.991 1.00 90.19 C -ATOM 15142 NZ LYS A1878 16.819 17.796 21.235 1.00 90.19 N -ATOM 15143 N LEU A1879 17.281 20.349 13.529 1.00 88.59 N -ATOM 15144 CA LEU A1879 16.704 21.195 12.486 1.00 88.59 C -ATOM 15145 C LEU A1879 15.631 22.135 13.061 1.00 88.59 C -ATOM 15146 CB LEU A1879 16.130 20.281 11.386 1.00 88.59 C -ATOM 15147 O LEU A1879 14.999 21.827 14.075 1.00 88.59 O -ATOM 15148 CG LEU A1879 17.191 19.428 10.659 1.00 88.59 C -ATOM 15149 CD1 LEU A1879 16.519 18.352 9.812 1.00 88.59 C -ATOM 15150 CD2 LEU A1879 18.067 20.293 9.754 1.00 88.59 C -ATOM 15151 N ASN A1880 15.404 23.267 12.395 1.00 84.43 N -ATOM 15152 CA ASN A1880 14.366 24.231 12.763 1.00 84.43 C -ATOM 15153 C ASN A1880 13.042 23.842 12.080 1.00 84.43 C -ATOM 15154 CB ASN A1880 14.820 25.641 12.342 1.00 84.43 C -ATOM 15155 O ASN A1880 12.972 23.857 10.859 1.00 84.43 O -ATOM 15156 CG ASN A1880 16.085 26.137 13.026 1.00 84.43 C -ATOM 15157 ND2 ASN A1880 16.842 26.971 12.353 1.00 84.43 N -ATOM 15158 OD1 ASN A1880 16.413 25.805 14.156 1.00 84.43 O -ATOM 15159 N ASN A1881 12.003 23.504 12.854 1.00 84.43 N -ATOM 15160 CA ASN A1881 10.666 23.116 12.362 1.00 84.43 C -ATOM 15161 C ASN A1881 10.658 22.151 11.141 1.00 84.43 C -ATOM 15162 CB ASN A1881 9.826 24.390 12.130 1.00 84.43 C -ATOM 15163 O ASN A1881 9.960 22.425 10.164 1.00 84.43 O -ATOM 15164 CG ASN A1881 9.545 25.188 13.388 1.00 84.43 C -ATOM 15165 ND2 ASN A1881 8.993 26.369 13.241 1.00 84.43 N -ATOM 15166 OD1 ASN A1881 9.797 24.776 14.510 1.00 84.43 O -ATOM 15167 N PRO A1882 11.409 21.029 11.167 1.00 86.13 N -ATOM 15168 CA PRO A1882 11.569 20.152 10.007 1.00 86.13 C -ATOM 15169 C PRO A1882 10.243 19.559 9.510 1.00 86.13 C -ATOM 15170 CB PRO A1882 12.536 19.047 10.449 1.00 86.13 C -ATOM 15171 O PRO A1882 9.477 18.967 10.276 1.00 86.13 O -ATOM 15172 CG PRO A1882 12.353 19.009 11.966 1.00 86.13 C -ATOM 15173 CD PRO A1882 12.123 20.477 12.307 1.00 86.13 C -ATOM 15174 N LYS A1883 10.020 19.657 8.198 1.00 86.23 N -ATOM 15175 CA LYS A1883 9.002 18.902 7.461 1.00 86.23 C -ATOM 15176 C LYS A1883 9.559 17.504 7.181 1.00 86.23 C -ATOM 15177 CB LYS A1883 8.691 19.654 6.151 1.00 86.23 C -ATOM 15178 O LYS A1883 10.493 17.354 6.413 1.00 86.23 O -ATOM 15179 CG LYS A1883 7.841 20.927 6.327 1.00 86.23 C -ATOM 15180 CD LYS A1883 6.333 20.631 6.409 1.00 86.23 C -ATOM 15181 CE LYS A1883 5.523 21.934 6.292 1.00 86.23 C -ATOM 15182 NZ LYS A1883 4.154 21.699 5.752 1.00 86.23 N -ATOM 15183 N PHE A1884 9.022 16.458 7.806 1.00 87.41 N -ATOM 15184 CA PHE A1884 9.565 15.095 7.647 1.00 87.41 C -ATOM 15185 C PHE A1884 9.157 14.389 6.334 1.00 87.41 C -ATOM 15186 CB PHE A1884 9.265 14.255 8.895 1.00 87.41 C -ATOM 15187 O PHE A1884 9.452 13.211 6.163 1.00 87.41 O -ATOM 15188 CG PHE A1884 9.877 14.787 10.175 1.00 87.41 C -ATOM 15189 CD1 PHE A1884 11.254 14.618 10.408 1.00 87.41 C -ATOM 15190 CD2 PHE A1884 9.082 15.446 11.132 1.00 87.41 C -ATOM 15191 CE1 PHE A1884 11.833 15.095 11.596 1.00 87.41 C -ATOM 15192 CE2 PHE A1884 9.662 15.924 12.321 1.00 87.41 C -ATOM 15193 CZ PHE A1884 11.036 15.741 12.557 1.00 87.41 C -ATOM 15194 N ASN A1885 8.487 15.100 5.421 1.00 83.78 N -ATOM 15195 CA ASN A1885 8.223 14.690 4.039 1.00 83.78 C -ATOM 15196 C ASN A1885 9.147 15.383 3.013 1.00 83.78 C -ATOM 15197 CB ASN A1885 6.734 14.920 3.729 1.00 83.78 C -ATOM 15198 O ASN A1885 8.965 15.204 1.815 1.00 83.78 O -ATOM 15199 CG ASN A1885 6.343 16.390 3.682 1.00 83.78 C -ATOM 15200 ND2 ASN A1885 5.771 16.838 2.589 1.00 83.78 N -ATOM 15201 OD1 ASN A1885 6.538 17.136 4.639 1.00 83.78 O -ATOM 15202 N ASP A1886 10.116 16.175 3.478 1.00 88.30 N -ATOM 15203 CA ASP A1886 11.108 16.858 2.648 1.00 88.30 C -ATOM 15204 C ASP A1886 12.365 15.967 2.455 1.00 88.30 C -ATOM 15205 CB ASP A1886 11.392 18.221 3.309 1.00 88.30 C -ATOM 15206 O ASP A1886 12.956 15.517 3.451 1.00 88.30 O -ATOM 15207 CG ASP A1886 12.623 18.962 2.800 1.00 88.30 C -ATOM 15208 OD1 ASP A1886 13.129 18.605 1.722 1.00 88.30 O -ATOM 15209 OD2 ASP A1886 13.115 19.817 3.563 1.00 88.30 O -ATOM 15210 N PRO A1887 12.795 15.688 1.204 1.00 93.10 N -ATOM 15211 CA PRO A1887 14.003 14.910 0.920 1.00 93.10 C -ATOM 15212 C PRO A1887 15.296 15.581 1.414 1.00 93.10 C -ATOM 15213 CB PRO A1887 14.007 14.716 -0.599 1.00 93.10 C -ATOM 15214 O PRO A1887 16.244 14.874 1.767 1.00 93.10 O -ATOM 15215 CG PRO A1887 13.260 15.940 -1.121 1.00 93.10 C -ATOM 15216 CD PRO A1887 12.199 16.148 -0.048 1.00 93.10 C -ATOM 15217 N HIS A1888 15.342 16.909 1.535 1.00 94.81 N -ATOM 15218 CA HIS A1888 16.493 17.644 2.061 1.00 94.81 C -ATOM 15219 C HIS A1888 16.616 17.468 3.583 1.00 94.81 C -ATOM 15220 CB HIS A1888 16.379 19.119 1.660 1.00 94.81 C -ATOM 15221 O HIS A1888 17.688 17.122 4.089 1.00 94.81 O -ATOM 15222 CG HIS A1888 16.146 19.318 0.181 1.00 94.81 C -ATOM 15223 CD2 HIS A1888 15.030 19.856 -0.398 1.00 94.81 C -ATOM 15224 ND1 HIS A1888 17.007 18.975 -0.839 1.00 94.81 N -ATOM 15225 CE1 HIS A1888 16.434 19.323 -2.004 1.00 94.81 C -ATOM 15226 NE2 HIS A1888 15.222 19.851 -1.781 1.00 94.81 N -ATOM 15227 N VAL A1889 15.501 17.572 4.323 1.00 94.87 N -ATOM 15228 CA VAL A1889 15.423 17.183 5.748 1.00 94.87 C -ATOM 15229 C VAL A1889 15.865 15.731 5.951 1.00 94.87 C -ATOM 15230 CB VAL A1889 14.000 17.408 6.308 1.00 94.87 C -ATOM 15231 O VAL A1889 16.664 15.463 6.851 1.00 94.87 O -ATOM 15232 CG1 VAL A1889 13.698 16.639 7.608 1.00 94.87 C -ATOM 15233 CG2 VAL A1889 13.773 18.893 6.615 1.00 94.87 C -ATOM 15234 N LYS A1890 15.391 14.793 5.119 1.00 95.68 N -ATOM 15235 CA LYS A1890 15.821 13.385 5.173 1.00 95.68 C -ATOM 15236 C LYS A1890 17.333 13.256 4.963 1.00 95.68 C -ATOM 15237 CB LYS A1890 15.004 12.562 4.161 1.00 95.68 C -ATOM 15238 O LYS A1890 18.014 12.667 5.801 1.00 95.68 O -ATOM 15239 CG LYS A1890 15.469 11.101 4.085 1.00 95.68 C -ATOM 15240 CD LYS A1890 14.489 10.242 3.280 1.00 95.68 C -ATOM 15241 CE LYS A1890 15.050 8.830 3.148 1.00 95.68 C -ATOM 15242 NZ LYS A1890 14.110 7.916 2.472 1.00 95.68 N -ATOM 15243 N THR A1891 17.862 13.861 3.903 1.00 96.46 N -ATOM 15244 CA THR A1891 19.288 13.841 3.545 1.00 96.46 C -ATOM 15245 C THR A1891 20.177 14.379 4.664 1.00 96.46 C -ATOM 15246 CB THR A1891 19.498 14.634 2.248 1.00 96.46 C -ATOM 15247 O THR A1891 21.177 13.752 5.017 1.00 96.46 O -ATOM 15248 CG2 THR A1891 20.963 14.743 1.835 1.00 96.46 C -ATOM 15249 OG1 THR A1891 18.816 13.956 1.223 1.00 96.46 O -ATOM 15250 N ASN A1892 19.775 15.479 5.305 1.00 96.60 N -ATOM 15251 CA ASN A1892 20.494 16.062 6.436 1.00 96.60 C -ATOM 15252 C ASN A1892 20.614 15.079 7.614 1.00 96.60 C -ATOM 15253 CB ASN A1892 19.747 17.341 6.842 1.00 96.60 C -ATOM 15254 O ASN A1892 21.695 14.892 8.178 1.00 96.60 O -ATOM 15255 CG ASN A1892 20.559 18.210 7.778 1.00 96.60 C -ATOM 15256 ND2 ASN A1892 20.914 19.392 7.341 1.00 96.60 N -ATOM 15257 OD1 ASN A1892 20.860 17.861 8.912 1.00 96.60 O -ATOM 15258 N LEU A1893 19.513 14.407 7.964 1.00 96.37 N -ATOM 15259 CA LEU A1893 19.483 13.418 9.043 1.00 96.37 C -ATOM 15260 C LEU A1893 20.337 12.181 8.723 1.00 96.37 C -ATOM 15261 CB LEU A1893 18.023 13.027 9.332 1.00 96.37 C -ATOM 15262 O LEU A1893 20.993 11.656 9.624 1.00 96.37 O -ATOM 15263 CG LEU A1893 17.145 14.170 9.875 1.00 96.37 C -ATOM 15264 CD1 LEU A1893 15.696 13.696 9.979 1.00 96.37 C -ATOM 15265 CD2 LEU A1893 17.609 14.641 11.252 1.00 96.37 C -ATOM 15266 N LEU A1894 20.370 11.747 7.459 1.00 96.62 N -ATOM 15267 CA LEU A1894 21.192 10.622 6.997 1.00 96.62 C -ATOM 15268 C LEU A1894 22.691 10.962 6.988 1.00 96.62 C -ATOM 15269 CB LEU A1894 20.691 10.152 5.618 1.00 96.62 C -ATOM 15270 O LEU A1894 23.488 10.196 7.528 1.00 96.62 O -ATOM 15271 CG LEU A1894 19.274 9.542 5.625 1.00 96.62 C -ATOM 15272 CD1 LEU A1894 18.863 9.139 4.211 1.00 96.62 C -ATOM 15273 CD2 LEU A1894 19.156 8.309 6.517 1.00 96.62 C -ATOM 15274 N LEU A1895 23.081 12.148 6.508 1.00 96.20 N -ATOM 15275 CA LEU A1895 24.462 12.640 6.614 1.00 96.20 C -ATOM 15276 C LEU A1895 24.925 12.708 8.078 1.00 96.20 C -ATOM 15277 CB LEU A1895 24.576 14.020 5.935 1.00 96.20 C -ATOM 15278 O LEU A1895 26.015 12.245 8.412 1.00 96.20 O -ATOM 15279 CG LEU A1895 24.600 13.967 4.395 1.00 96.20 C -ATOM 15280 CD1 LEU A1895 24.440 15.376 3.824 1.00 96.20 C -ATOM 15281 CD2 LEU A1895 25.919 13.393 3.864 1.00 96.20 C -ATOM 15282 N GLN A1896 24.089 13.214 8.990 1.00 96.33 N -ATOM 15283 CA GLN A1896 24.421 13.233 10.419 1.00 96.33 C -ATOM 15284 C GLN A1896 24.519 11.832 11.045 1.00 96.33 C -ATOM 15285 CB GLN A1896 23.381 14.050 11.184 1.00 96.33 C -ATOM 15286 O GLN A1896 25.345 11.620 11.942 1.00 96.33 O -ATOM 15287 CG GLN A1896 23.481 15.557 10.926 1.00 96.33 C -ATOM 15288 CD GLN A1896 22.612 16.297 11.928 1.00 96.33 C -ATOM 15289 NE2 GLN A1896 21.593 17.014 11.518 1.00 96.33 N -ATOM 15290 OE1 GLN A1896 22.845 16.224 13.127 1.00 96.33 O -ATOM 15291 N ALA A1897 23.693 10.883 10.597 1.00 95.93 N -ATOM 15292 CA ALA A1897 23.741 9.489 11.028 1.00 95.93 C -ATOM 15293 C ALA A1897 25.044 8.807 10.576 1.00 95.93 C -ATOM 15294 CB ALA A1897 22.495 8.770 10.499 1.00 95.93 C -ATOM 15295 O ALA A1897 25.708 8.179 11.403 1.00 95.93 O -ATOM 15296 N HIS A1898 25.459 9.025 9.322 1.00 95.97 N -ATOM 15297 CA HIS A1898 26.731 8.564 8.751 1.00 95.97 C -ATOM 15298 C HIS A1898 27.948 9.087 9.521 1.00 95.97 C -ATOM 15299 CB HIS A1898 26.799 8.992 7.280 1.00 95.97 C -ATOM 15300 O HIS A1898 28.749 8.300 10.022 1.00 95.97 O -ATOM 15301 CG HIS A1898 28.118 8.654 6.640 1.00 95.97 C -ATOM 15302 CD2 HIS A1898 29.064 9.544 6.223 1.00 95.97 C -ATOM 15303 ND1 HIS A1898 28.562 7.362 6.385 1.00 95.97 N -ATOM 15304 CE1 HIS A1898 29.740 7.499 5.761 1.00 95.97 C -ATOM 15305 NE2 HIS A1898 30.076 8.797 5.663 1.00 95.97 N -ATOM 15306 N LEU A1899 28.045 10.407 9.729 1.00 95.48 N -ATOM 15307 CA LEU A1899 29.131 11.025 10.511 1.00 95.48 C -ATOM 15308 C LEU A1899 29.183 10.510 11.963 1.00 95.48 C -ATOM 15309 CB LEU A1899 28.947 12.554 10.494 1.00 95.48 C -ATOM 15310 O LEU A1899 30.239 10.453 12.595 1.00 95.48 O -ATOM 15311 CG LEU A1899 29.086 13.221 9.111 1.00 95.48 C -ATOM 15312 CD1 LEU A1899 28.763 14.710 9.240 1.00 95.48 C -ATOM 15313 CD2 LEU A1899 30.486 13.062 8.536 1.00 95.48 C -ATOM 15314 N SER A1900 28.034 10.094 12.500 1.00 94.09 N -ATOM 15315 CA SER A1900 27.915 9.488 13.831 1.00 94.09 C -ATOM 15316 C SER A1900 28.097 7.960 13.840 1.00 94.09 C -ATOM 15317 CB SER A1900 26.572 9.876 14.450 1.00 94.09 C -ATOM 15318 O SER A1900 28.067 7.372 14.919 1.00 94.09 O -ATOM 15319 OG SER A1900 26.421 11.283 14.453 1.00 94.09 O -ATOM 15320 N ARG A1901 28.290 7.320 12.675 1.00 93.01 N -ATOM 15321 CA ARG A1901 28.309 5.859 12.458 1.00 93.01 C -ATOM 15322 C ARG A1901 27.106 5.131 13.084 1.00 93.01 C -ATOM 15323 CB ARG A1901 29.672 5.242 12.832 1.00 93.01 C -ATOM 15324 O ARG A1901 27.255 4.087 13.715 1.00 93.01 O -ATOM 15325 CG ARG A1901 30.848 5.876 12.072 1.00 93.01 C -ATOM 15326 CD ARG A1901 32.147 5.092 12.307 1.00 93.01 C -ATOM 15327 NE ARG A1901 33.293 5.731 11.635 1.00 93.01 N -ATOM 15328 NH1 ARG A1901 34.984 4.349 12.372 1.00 93.01 N -ATOM 15329 NH2 ARG A1901 35.472 6.032 11.042 1.00 93.01 N -ATOM 15330 CZ ARG A1901 34.560 5.363 11.674 1.00 93.01 C -ATOM 15331 N MET A1902 25.906 5.699 12.943 1.00 92.89 N -ATOM 15332 CA MET A1902 24.665 5.048 13.376 1.00 92.89 C -ATOM 15333 C MET A1902 24.250 3.980 12.362 1.00 92.89 C -ATOM 15334 CB MET A1902 23.518 6.058 13.535 1.00 92.89 C -ATOM 15335 O MET A1902 24.017 4.306 11.203 1.00 92.89 O -ATOM 15336 CG MET A1902 23.809 7.158 14.555 1.00 92.89 C -ATOM 15337 SD MET A1902 22.380 8.226 14.896 1.00 92.89 S -ATOM 15338 CE MET A1902 23.173 9.471 15.942 1.00 92.89 C -ATOM 15339 N GLN A1903 24.086 2.730 12.800 1.00 87.01 N -ATOM 15340 CA GLN A1903 23.539 1.681 11.938 1.00 87.01 C -ATOM 15341 C GLN A1903 22.044 1.932 11.681 1.00 87.01 C -ATOM 15342 CB GLN A1903 23.787 0.297 12.565 1.00 87.01 C -ATOM 15343 O GLN A1903 21.259 2.032 12.628 1.00 87.01 O -ATOM 15344 CG GLN A1903 23.642 -0.835 11.532 1.00 87.01 C -ATOM 15345 CD GLN A1903 24.750 -0.831 10.477 1.00 87.01 C -ATOM 15346 NE2 GLN A1903 24.536 -1.435 9.331 1.00 87.01 N -ATOM 15347 OE1 GLN A1903 25.826 -0.292 10.664 1.00 87.01 O -ATOM 15348 N LEU A1904 21.653 2.031 10.410 1.00 88.80 N -ATOM 15349 CA LEU A1904 20.274 2.288 9.985 1.00 88.80 C -ATOM 15350 C LEU A1904 19.583 1.017 9.455 1.00 88.80 C -ATOM 15351 CB LEU A1904 20.273 3.442 8.961 1.00 88.80 C -ATOM 15352 O LEU A1904 20.175 -0.062 9.393 1.00 88.80 O -ATOM 15353 CG LEU A1904 20.897 4.765 9.451 1.00 88.80 C -ATOM 15354 CD1 LEU A1904 20.738 5.831 8.371 1.00 88.80 C -ATOM 15355 CD2 LEU A1904 20.225 5.296 10.725 1.00 88.80 C -ATOM 15356 N SER A1905 18.305 1.132 9.076 1.00 84.65 N -ATOM 15357 CA SER A1905 17.634 0.100 8.277 1.00 84.65 C -ATOM 15358 C SER A1905 18.242 0.041 6.872 1.00 84.65 C -ATOM 15359 CB SER A1905 16.122 0.360 8.192 1.00 84.65 C -ATOM 15360 O SER A1905 18.698 1.058 6.356 1.00 84.65 O -ATOM 15361 OG SER A1905 15.844 1.568 7.507 1.00 84.65 O -ATOM 15362 N ALA A1906 18.196 -1.123 6.216 1.00 77.70 N -ATOM 15363 CA ALA A1906 18.756 -1.299 4.869 1.00 77.70 C -ATOM 15364 C ALA A1906 18.190 -0.310 3.820 1.00 77.70 C -ATOM 15365 CB ALA A1906 18.521 -2.753 4.442 1.00 77.70 C -ATOM 15366 O ALA A1906 18.891 0.062 2.888 1.00 77.70 O -ATOM 15367 N GLU A1907 16.948 0.152 3.999 1.00 77.53 N -ATOM 15368 CA GLU A1907 16.319 1.193 3.170 1.00 77.53 C -ATOM 15369 C GLU A1907 17.022 2.548 3.322 1.00 77.53 C -ATOM 15370 CB GLU A1907 14.839 1.308 3.573 1.00 77.53 C -ATOM 15371 O GLU A1907 17.492 3.108 2.336 1.00 77.53 O -ATOM 15372 CG GLU A1907 14.001 0.134 3.035 1.00 77.53 C -ATOM 15373 CD GLU A1907 12.781 -0.218 3.901 1.00 77.53 C -ATOM 15374 OE1 GLU A1907 12.302 -1.368 3.745 1.00 77.53 O -ATOM 15375 OE2 GLU A1907 12.392 0.573 4.784 1.00 77.53 O -ATOM 15376 N LEU A1908 17.164 3.045 4.556 1.00 89.19 N -ATOM 15377 CA LEU A1908 17.870 4.302 4.815 1.00 89.19 C -ATOM 15378 C LEU A1908 19.382 4.189 4.566 1.00 89.19 C -ATOM 15379 CB LEU A1908 17.620 4.748 6.261 1.00 89.19 C -ATOM 15380 O LEU A1908 20.025 5.189 4.256 1.00 89.19 O -ATOM 15381 CG LEU A1908 16.191 5.182 6.630 1.00 89.19 C -ATOM 15382 CD1 LEU A1908 16.242 5.800 8.033 1.00 89.19 C -ATOM 15383 CD2 LEU A1908 15.578 6.203 5.670 1.00 89.19 C -ATOM 15384 N GLN A1909 19.955 2.991 4.695 1.00 88.13 N -ATOM 15385 CA GLN A1909 21.356 2.726 4.375 1.00 88.13 C -ATOM 15386 C GLN A1909 21.600 2.852 2.864 1.00 88.13 C -ATOM 15387 CB GLN A1909 21.750 1.341 4.916 1.00 88.13 C -ATOM 15388 O GLN A1909 22.527 3.547 2.465 1.00 88.13 O -ATOM 15389 CG GLN A1909 23.267 1.109 4.886 1.00 88.13 C -ATOM 15390 CD GLN A1909 24.036 2.050 5.809 1.00 88.13 C -ATOM 15391 NE2 GLN A1909 25.199 2.494 5.393 1.00 88.13 N -ATOM 15392 OE1 GLN A1909 23.607 2.380 6.909 1.00 88.13 O -ATOM 15393 N SER A1910 20.714 2.285 2.035 1.00 84.45 N -ATOM 15394 CA SER A1910 20.745 2.458 0.577 1.00 84.45 C -ATOM 15395 C SER A1910 20.580 3.926 0.167 1.00 84.45 C -ATOM 15396 CB SER A1910 19.641 1.614 -0.064 1.00 84.45 C -ATOM 15397 O SER A1910 21.307 4.393 -0.705 1.00 84.45 O -ATOM 15398 OG SER A1910 19.774 1.581 -1.471 1.00 84.45 O -ATOM 15399 N ASP A1911 19.678 4.672 0.820 1.00 90.91 N -ATOM 15400 CA ASP A1911 19.542 6.121 0.594 1.00 90.91 C -ATOM 15401 C ASP A1911 20.839 6.866 0.967 1.00 90.91 C -ATOM 15402 CB ASP A1911 18.398 6.708 1.441 1.00 90.91 C -ATOM 15403 O ASP A1911 21.279 7.769 0.260 1.00 90.91 O -ATOM 15404 CG ASP A1911 17.014 6.090 1.245 1.00 90.91 C -ATOM 15405 OD1 ASP A1911 16.691 5.521 0.185 1.00 90.91 O -ATOM 15406 OD2 ASP A1911 16.188 6.204 2.183 1.00 90.91 O -ATOM 15407 N THR A1912 21.476 6.473 2.077 1.00 93.74 N -ATOM 15408 CA THR A1912 22.743 7.059 2.545 1.00 93.74 C -ATOM 15409 C THR A1912 23.877 6.793 1.553 1.00 93.74 C -ATOM 15410 CB THR A1912 23.121 6.545 3.946 1.00 93.74 C -ATOM 15411 O THR A1912 24.658 7.698 1.272 1.00 93.74 O -ATOM 15412 CG2 THR A1912 24.360 7.227 4.524 1.00 93.74 C -ATOM 15413 OG1 THR A1912 22.079 6.811 4.857 1.00 93.74 O -ATOM 15414 N GLU A1913 23.958 5.596 0.972 1.00 90.25 N -ATOM 15415 CA GLU A1913 24.956 5.265 -0.051 1.00 90.25 C -ATOM 15416 C GLU A1913 24.753 6.088 -1.338 1.00 90.25 C -ATOM 15417 CB GLU A1913 24.950 3.746 -0.304 1.00 90.25 C -ATOM 15418 O GLU A1913 25.730 6.615 -1.879 1.00 90.25 O -ATOM 15419 CG GLU A1913 25.605 3.000 0.875 1.00 90.25 C -ATOM 15420 CD GLU A1913 25.413 1.475 0.845 1.00 90.25 C -ATOM 15421 OE1 GLU A1913 25.442 0.884 1.953 1.00 90.25 O -ATOM 15422 OE2 GLU A1913 25.271 0.904 -0.259 1.00 90.25 O -ATOM 15423 N GLU A1914 23.505 6.309 -1.777 1.00 89.17 N -ATOM 15424 CA GLU A1914 23.218 7.211 -2.903 1.00 89.17 C -ATOM 15425 C GLU A1914 23.612 8.663 -2.582 1.00 89.17 C -ATOM 15426 CB GLU A1914 21.736 7.147 -3.316 1.00 89.17 C -ATOM 15427 O GLU A1914 24.252 9.327 -3.401 1.00 89.17 O -ATOM 15428 CG GLU A1914 21.561 7.675 -4.753 1.00 89.17 C -ATOM 15429 CD GLU A1914 20.154 8.209 -5.052 1.00 89.17 C -ATOM 15430 OE1 GLU A1914 20.089 9.287 -5.697 1.00 89.17 O -ATOM 15431 OE2 GLU A1914 19.164 7.570 -4.640 1.00 89.17 O -ATOM 15432 N ILE A1915 23.306 9.152 -1.375 1.00 94.34 N -ATOM 15433 CA ILE A1915 23.687 10.499 -0.923 1.00 94.34 C -ATOM 15434 C ILE A1915 25.214 10.670 -0.955 1.00 94.34 C -ATOM 15435 CB ILE A1915 23.078 10.778 0.472 1.00 94.34 C -ATOM 15436 O ILE A1915 25.738 11.614 -1.557 1.00 94.34 O -ATOM 15437 CG1 ILE A1915 21.554 10.999 0.345 1.00 94.34 C -ATOM 15438 CG2 ILE A1915 23.722 11.992 1.167 1.00 94.34 C -ATOM 15439 CD1 ILE A1915 20.796 10.809 1.663 1.00 94.34 C -ATOM 15440 N LEU A1916 25.951 9.725 -0.364 1.00 93.81 N -ATOM 15441 CA LEU A1916 27.416 9.748 -0.317 1.00 93.81 C -ATOM 15442 C LEU A1916 28.050 9.738 -1.716 1.00 93.81 C -ATOM 15443 CB LEU A1916 27.907 8.559 0.526 1.00 93.81 C -ATOM 15444 O LEU A1916 29.067 10.402 -1.915 1.00 93.81 O -ATOM 15445 CG LEU A1916 27.611 8.686 2.032 1.00 93.81 C -ATOM 15446 CD1 LEU A1916 27.937 7.366 2.727 1.00 93.81 C -ATOM 15447 CD2 LEU A1916 28.425 9.796 2.693 1.00 93.81 C -ATOM 15448 N SER A1917 27.418 9.078 -2.695 1.00 88.69 N -ATOM 15449 CA SER A1917 27.882 9.022 -4.092 1.00 88.69 C -ATOM 15450 C SER A1917 27.926 10.384 -4.814 1.00 88.69 C -ATOM 15451 CB SER A1917 27.017 8.029 -4.883 1.00 88.69 C -ATOM 15452 O SER A1917 28.598 10.528 -5.841 1.00 88.69 O -ATOM 15453 OG SER A1917 25.830 8.625 -5.367 1.00 88.69 O -ATOM 15454 N LYS A1918 27.216 11.395 -4.286 1.00 90.83 N -ATOM 15455 CA LYS A1918 27.148 12.767 -4.829 1.00 90.83 C -ATOM 15456 C LYS A1918 27.834 13.790 -3.912 1.00 90.83 C -ATOM 15457 CB LYS A1918 25.677 13.154 -5.108 1.00 90.83 C -ATOM 15458 O LYS A1918 28.409 14.763 -4.405 1.00 90.83 O -ATOM 15459 CG LYS A1918 24.879 12.084 -5.883 1.00 90.83 C -ATOM 15460 CD LYS A1918 23.426 12.505 -6.167 1.00 90.83 C -ATOM 15461 CE LYS A1918 22.560 11.261 -6.411 1.00 90.83 C -ATOM 15462 NZ LYS A1918 21.126 11.592 -6.590 1.00 90.83 N -ATOM 15463 N ALA A1919 27.836 13.546 -2.597 1.00 93.50 N -ATOM 15464 CA ALA A1919 28.270 14.482 -1.556 1.00 93.50 C -ATOM 15465 C ALA A1919 29.631 15.146 -1.798 1.00 93.50 C -ATOM 15466 CB ALA A1919 28.267 13.734 -0.214 1.00 93.50 C -ATOM 15467 O ALA A1919 29.753 16.362 -1.658 1.00 93.50 O -ATOM 15468 N ILE A1920 30.650 14.381 -2.193 1.00 92.34 N -ATOM 15469 CA ILE A1920 32.010 14.915 -2.350 1.00 92.34 C -ATOM 15470 C ILE A1920 32.097 15.959 -3.480 1.00 92.34 C -ATOM 15471 CB ILE A1920 33.009 13.750 -2.516 1.00 92.34 C -ATOM 15472 O ILE A1920 32.835 16.934 -3.346 1.00 92.34 O -ATOM 15473 CG1 ILE A1920 33.047 12.810 -1.284 1.00 92.34 C -ATOM 15474 CG2 ILE A1920 34.417 14.276 -2.812 1.00 92.34 C -ATOM 15475 CD1 ILE A1920 33.581 13.421 0.022 1.00 92.34 C -ATOM 15476 N ARG A1921 31.304 15.827 -4.555 1.00 91.50 N -ATOM 15477 CA ARG A1921 31.269 16.818 -5.648 1.00 91.50 C -ATOM 15478 C ARG A1921 30.646 18.134 -5.173 1.00 91.50 C -ATOM 15479 CB ARG A1921 30.567 16.232 -6.891 1.00 91.50 C -ATOM 15480 O ARG A1921 31.218 19.196 -5.405 1.00 91.50 O -ATOM 15481 CG ARG A1921 31.335 15.017 -7.450 1.00 91.50 C -ATOM 15482 CD ARG A1921 30.813 14.497 -8.798 1.00 91.50 C -ATOM 15483 NE ARG A1921 29.481 13.863 -8.697 1.00 91.50 N -ATOM 15484 NH1 ARG A1921 28.276 15.402 -9.910 1.00 91.50 N -ATOM 15485 NH2 ARG A1921 27.256 13.595 -9.115 1.00 91.50 N -ATOM 15486 CZ ARG A1921 28.351 14.290 -9.240 1.00 91.50 C -ATOM 15487 N LEU A1922 29.548 18.053 -4.418 1.00 94.52 N -ATOM 15488 CA LEU A1922 28.888 19.209 -3.799 1.00 94.52 C -ATOM 15489 C LEU A1922 29.808 19.933 -2.800 1.00 94.52 C -ATOM 15490 CB LEU A1922 27.587 18.745 -3.118 1.00 94.52 C -ATOM 15491 O LEU A1922 29.938 21.153 -2.862 1.00 94.52 O -ATOM 15492 CG LEU A1922 26.522 18.177 -4.078 1.00 94.52 C -ATOM 15493 CD1 LEU A1922 25.392 17.554 -3.269 1.00 94.52 C -ATOM 15494 CD2 LEU A1922 25.919 19.253 -4.971 1.00 94.52 C -ATOM 15495 N ILE A1923 30.513 19.195 -1.934 1.00 94.87 N -ATOM 15496 CA ILE A1923 31.475 19.769 -0.976 1.00 94.87 C -ATOM 15497 C ILE A1923 32.614 20.501 -1.706 1.00 94.87 C -ATOM 15498 CB ILE A1923 32.024 18.670 -0.034 1.00 94.87 C -ATOM 15499 O ILE A1923 32.994 21.604 -1.315 1.00 94.87 O -ATOM 15500 CG1 ILE A1923 30.915 18.088 0.871 1.00 94.87 C -ATOM 15501 CG2 ILE A1923 33.130 19.239 0.869 1.00 94.87 C -ATOM 15502 CD1 ILE A1923 31.248 16.718 1.469 1.00 94.87 C -ATOM 15503 N GLN A1924 33.137 19.925 -2.792 1.00 92.99 N -ATOM 15504 CA GLN A1924 34.199 20.546 -3.591 1.00 92.99 C -ATOM 15505 C GLN A1924 33.716 21.815 -4.312 1.00 92.99 C -ATOM 15506 CB GLN A1924 34.782 19.503 -4.557 1.00 92.99 C -ATOM 15507 O GLN A1924 34.451 22.800 -4.362 1.00 92.99 O -ATOM 15508 CG GLN A1924 35.594 18.452 -3.779 1.00 92.99 C -ATOM 15509 CD GLN A1924 36.009 17.237 -4.596 1.00 92.99 C -ATOM 15510 NE2 GLN A1924 36.596 16.249 -3.960 1.00 92.99 N -ATOM 15511 OE1 GLN A1924 35.963 17.187 -5.821 1.00 92.99 O -ATOM 15512 N ALA A1925 32.461 21.856 -4.766 1.00 93.62 N -ATOM 15513 CA ALA A1925 31.855 23.087 -5.265 1.00 93.62 C -ATOM 15514 C ALA A1925 31.652 24.143 -4.163 1.00 93.62 C -ATOM 15515 CB ALA A1925 30.553 22.739 -5.978 1.00 93.62 C -ATOM 15516 O ALA A1925 31.897 25.321 -4.415 1.00 93.62 O -ATOM 15517 N CYS A1926 31.299 23.758 -2.927 1.00 94.81 N -ATOM 15518 CA CYS A1926 31.317 24.696 -1.798 1.00 94.81 C -ATOM 15519 C CYS A1926 32.723 25.279 -1.576 1.00 94.81 C -ATOM 15520 CB CYS A1926 30.812 24.046 -0.501 1.00 94.81 C -ATOM 15521 O CYS A1926 32.845 26.491 -1.429 1.00 94.81 O -ATOM 15522 SG CYS A1926 29.075 23.539 -0.604 1.00 94.81 S -ATOM 15523 N VAL A1927 33.784 24.460 -1.587 1.00 94.67 N -ATOM 15524 CA VAL A1927 35.177 24.940 -1.459 1.00 94.67 C -ATOM 15525 C VAL A1927 35.518 25.970 -2.543 1.00 94.67 C -ATOM 15526 CB VAL A1927 36.182 23.767 -1.490 1.00 94.67 C -ATOM 15527 O VAL A1927 36.066 27.032 -2.230 1.00 94.67 O -ATOM 15528 CG1 VAL A1927 37.634 24.245 -1.597 1.00 94.67 C -ATOM 15529 CG2 VAL A1927 36.082 22.920 -0.216 1.00 94.67 C -ATOM 15530 N ASP A1928 35.156 25.703 -3.796 1.00 93.25 N -ATOM 15531 CA ASP A1928 35.477 26.592 -4.915 1.00 93.25 C -ATOM 15532 C ASP A1928 34.628 27.885 -4.887 1.00 93.25 C -ATOM 15533 CB ASP A1928 35.414 25.809 -6.239 1.00 93.25 C -ATOM 15534 O ASP A1928 35.167 28.968 -5.115 1.00 93.25 O -ATOM 15535 CG ASP A1928 36.545 24.766 -6.401 1.00 93.25 C -ATOM 15536 OD1 ASP A1928 37.475 24.701 -5.564 1.00 93.25 O -ATOM 15537 OD2 ASP A1928 36.500 24.007 -7.397 1.00 93.25 O -ATOM 15538 N VAL A1929 33.349 27.839 -4.484 1.00 93.52 N -ATOM 15539 CA VAL A1929 32.521 29.047 -4.254 1.00 93.52 C -ATOM 15540 C VAL A1929 33.050 29.886 -3.079 1.00 93.52 C -ATOM 15541 CB VAL A1929 31.031 28.676 -4.048 1.00 93.52 C -ATOM 15542 O VAL A1929 33.150 31.110 -3.188 1.00 93.52 O -ATOM 15543 CG1 VAL A1929 30.166 29.868 -3.608 1.00 93.52 C -ATOM 15544 CG2 VAL A1929 30.409 28.146 -5.348 1.00 93.52 C -ATOM 15545 N LEU A1930 33.422 29.258 -1.960 1.00 94.24 N -ATOM 15546 CA LEU A1930 33.909 29.943 -0.752 1.00 94.24 C -ATOM 15547 C LEU A1930 35.279 30.598 -0.966 1.00 94.24 C -ATOM 15548 CB LEU A1930 33.975 28.931 0.407 1.00 94.24 C -ATOM 15549 O LEU A1930 35.503 31.725 -0.519 1.00 94.24 O -ATOM 15550 CG LEU A1930 32.591 28.471 0.900 1.00 94.24 C -ATOM 15551 CD1 LEU A1930 32.713 27.253 1.812 1.00 94.24 C -ATOM 15552 CD2 LEU A1930 31.870 29.582 1.657 1.00 94.24 C -ATOM 15553 N SER A1931 36.178 29.917 -1.679 1.00 91.08 N -ATOM 15554 CA SER A1931 37.494 30.456 -2.034 1.00 91.08 C -ATOM 15555 C SER A1931 37.413 31.545 -3.106 1.00 91.08 C -ATOM 15556 CB SER A1931 38.456 29.337 -2.436 1.00 91.08 C -ATOM 15557 O SER A1931 38.111 32.548 -2.982 1.00 91.08 O -ATOM 15558 OG SER A1931 37.956 28.581 -3.514 1.00 91.08 O -ATOM 15559 N SER A1932 36.492 31.439 -4.071 1.00 89.06 N -ATOM 15560 CA SER A1932 36.217 32.511 -5.047 1.00 89.06 C -ATOM 15561 C SER A1932 35.672 33.792 -4.399 1.00 89.06 C -ATOM 15562 CB SER A1932 35.210 32.041 -6.097 1.00 89.06 C -ATOM 15563 O SER A1932 35.904 34.884 -4.908 1.00 89.06 O -ATOM 15564 OG SER A1932 35.694 30.913 -6.796 1.00 89.06 O -ATOM 15565 N ASN A1933 34.982 33.675 -3.259 1.00 90.61 N -ATOM 15566 CA ASN A1933 34.551 34.812 -2.437 1.00 90.61 C -ATOM 15567 C ASN A1933 35.616 35.273 -1.413 1.00 90.61 C -ATOM 15568 CB ASN A1933 33.210 34.467 -1.769 1.00 90.61 C -ATOM 15569 O ASN A1933 35.370 36.201 -0.641 1.00 90.61 O -ATOM 15570 CG ASN A1933 32.032 34.575 -2.716 1.00 90.61 C -ATOM 15571 ND2 ASN A1933 31.613 33.494 -3.329 1.00 90.61 N -ATOM 15572 OD1 ASN A1933 31.474 35.639 -2.918 1.00 90.61 O -ATOM 15573 N GLY A1934 36.797 34.641 -1.384 1.00 90.87 N -ATOM 15574 CA GLY A1934 37.909 35.018 -0.509 1.00 90.87 C -ATOM 15575 C GLY A1934 37.715 34.678 0.975 1.00 90.87 C -ATOM 15576 O GLY A1934 38.323 35.330 1.821 1.00 90.87 O -ATOM 15577 N TRP A1935 36.881 33.695 1.339 1.00 94.18 N -ATOM 15578 CA TRP A1935 36.579 33.385 2.748 1.00 94.18 C -ATOM 15579 C TRP A1935 37.348 32.165 3.271 1.00 94.18 C -ATOM 15580 CB TRP A1935 35.068 33.211 2.934 1.00 94.18 C -ATOM 15581 O TRP A1935 37.060 31.029 2.901 1.00 94.18 O -ATOM 15582 CG TRP A1935 34.196 34.353 2.505 1.00 94.18 C -ATOM 15583 CD1 TRP A1935 34.532 35.663 2.481 1.00 94.18 C -ATOM 15584 CD2 TRP A1935 32.861 34.284 1.922 1.00 94.18 C -ATOM 15585 CE2 TRP A1935 32.427 35.603 1.601 1.00 94.18 C -ATOM 15586 CE3 TRP A1935 32.003 33.224 1.574 1.00 94.18 C -ATOM 15587 NE1 TRP A1935 33.495 36.402 1.943 1.00 94.18 N -ATOM 15588 CH2 TRP A1935 30.367 34.773 0.636 1.00 94.18 C -ATOM 15589 CZ2 TRP A1935 31.191 35.857 0.987 1.00 94.18 C -ATOM 15590 CZ3 TRP A1935 30.782 33.460 0.919 1.00 94.18 C -ATOM 15591 N LEU A1936 38.285 32.389 4.199 1.00 93.00 N -ATOM 15592 CA LEU A1936 39.223 31.362 4.670 1.00 93.00 C -ATOM 15593 C LEU A1936 38.579 30.291 5.565 1.00 93.00 C -ATOM 15594 CB LEU A1936 40.414 32.069 5.344 1.00 93.00 C -ATOM 15595 O LEU A1936 38.554 29.120 5.196 1.00 93.00 O -ATOM 15596 CG LEU A1936 41.576 31.146 5.753 1.00 93.00 C -ATOM 15597 CD1 LEU A1936 42.235 30.472 4.548 1.00 93.00 C -ATOM 15598 CD2 LEU A1936 42.621 31.986 6.486 1.00 93.00 C -ATOM 15599 N SER A1937 38.031 30.671 6.726 1.00 92.84 N -ATOM 15600 CA SER A1937 37.480 29.709 7.704 1.00 92.84 C -ATOM 15601 C SER A1937 36.374 28.816 7.129 1.00 92.84 C -ATOM 15602 CB SER A1937 36.953 30.382 8.974 1.00 92.84 C -ATOM 15603 O SER A1937 36.392 27.620 7.410 1.00 92.84 O -ATOM 15604 OG SER A1937 37.976 31.135 9.579 1.00 92.84 O -ATOM 15605 N PRO A1938 35.423 29.330 6.319 1.00 94.15 N -ATOM 15606 CA PRO A1938 34.425 28.474 5.688 1.00 94.15 C -ATOM 15607 C PRO A1938 35.022 27.493 4.674 1.00 94.15 C -ATOM 15608 CB PRO A1938 33.446 29.428 5.005 1.00 94.15 C -ATOM 15609 O PRO A1938 34.573 26.352 4.622 1.00 94.15 O -ATOM 15610 CG PRO A1938 33.589 30.725 5.789 1.00 94.15 C -ATOM 15611 CD PRO A1938 35.086 30.728 6.076 1.00 94.15 C -ATOM 15612 N ALA A1939 36.012 27.916 3.874 1.00 94.33 N -ATOM 15613 CA ALA A1939 36.637 27.057 2.870 1.00 94.33 C -ATOM 15614 C ALA A1939 37.415 25.908 3.530 1.00 94.33 C -ATOM 15615 CB ALA A1939 37.524 27.908 1.953 1.00 94.33 C -ATOM 15616 O ALA A1939 37.233 24.759 3.140 1.00 94.33 O -ATOM 15617 N LEU A1940 38.191 26.195 4.583 1.00 94.30 N -ATOM 15618 CA LEU A1940 38.865 25.168 5.388 1.00 94.30 C -ATOM 15619 C LEU A1940 37.850 24.202 6.027 1.00 94.30 C -ATOM 15620 CB LEU A1940 39.757 25.840 6.451 1.00 94.30 C -ATOM 15621 O LEU A1940 37.978 22.993 5.867 1.00 94.30 O -ATOM 15622 CG LEU A1940 40.936 26.664 5.891 1.00 94.30 C -ATOM 15623 CD1 LEU A1940 41.647 27.388 7.034 1.00 94.30 C -ATOM 15624 CD2 LEU A1940 41.969 25.808 5.157 1.00 94.30 C -ATOM 15625 N ALA A1941 36.764 24.716 6.618 1.00 93.89 N -ATOM 15626 CA ALA A1941 35.696 23.886 7.188 1.00 93.89 C -ATOM 15627 C ALA A1941 34.922 23.044 6.146 1.00 93.89 C -ATOM 15628 CB ALA A1941 34.746 24.797 7.974 1.00 93.89 C -ATOM 15629 O ALA A1941 34.251 22.078 6.512 1.00 93.89 O -ATOM 15630 N ALA A1942 34.987 23.397 4.857 1.00 95.00 N -ATOM 15631 CA ALA A1942 34.459 22.583 3.761 1.00 95.00 C -ATOM 15632 C ALA A1942 35.465 21.513 3.295 1.00 95.00 C -ATOM 15633 CB ALA A1942 33.987 23.515 2.637 1.00 95.00 C -ATOM 15634 O ALA A1942 35.048 20.414 2.938 1.00 95.00 O -ATOM 15635 N MET A1943 36.774 21.775 3.380 1.00 95.10 N -ATOM 15636 CA MET A1943 37.818 20.755 3.187 1.00 95.10 C -ATOM 15637 C MET A1943 37.757 19.702 4.309 1.00 95.10 C -ATOM 15638 CB MET A1943 39.207 21.414 3.091 1.00 95.10 C -ATOM 15639 O MET A1943 37.657 18.513 4.012 1.00 95.10 O -ATOM 15640 CG MET A1943 39.304 22.393 1.912 1.00 95.10 C -ATOM 15641 SD MET A1943 40.774 23.451 1.924 1.00 95.10 S -ATOM 15642 CE MET A1943 40.313 24.589 0.600 1.00 95.10 C -ATOM 15643 N GLU A1944 37.657 20.133 5.576 1.00 94.27 N -ATOM 15644 CA GLU A1944 37.362 19.260 6.730 1.00 94.27 C -ATOM 15645 C GLU A1944 36.115 18.393 6.479 1.00 94.27 C -ATOM 15646 CB GLU A1944 37.064 20.098 7.990 1.00 94.27 C -ATOM 15647 O GLU A1944 36.111 17.198 6.766 1.00 94.27 O -ATOM 15648 CG GLU A1944 38.246 20.816 8.659 1.00 94.27 C -ATOM 15649 CD GLU A1944 37.749 21.734 9.798 1.00 94.27 C -ATOM 15650 OE1 GLU A1944 38.182 22.909 9.848 1.00 94.27 O -ATOM 15651 OE2 GLU A1944 36.871 21.301 10.592 1.00 94.27 O -ATOM 15652 N LEU A1945 35.044 18.967 5.912 1.00 94.99 N -ATOM 15653 CA LEU A1945 33.805 18.227 5.657 1.00 94.99 C -ATOM 15654 C LEU A1945 33.980 17.109 4.609 1.00 94.99 C -ATOM 15655 CB LEU A1945 32.675 19.211 5.304 1.00 94.99 C -ATOM 15656 O LEU A1945 33.324 16.074 4.727 1.00 94.99 O -ATOM 15657 CG LEU A1945 31.286 18.561 5.142 1.00 94.99 C -ATOM 15658 CD1 LEU A1945 30.818 17.801 6.388 1.00 94.99 C -ATOM 15659 CD2 LEU A1945 30.250 19.649 4.862 1.00 94.99 C -ATOM 15660 N ALA A1946 34.877 17.265 3.628 1.00 94.68 N -ATOM 15661 CA ALA A1946 35.198 16.201 2.670 1.00 94.68 C -ATOM 15662 C ALA A1946 35.882 15.006 3.361 1.00 94.68 C -ATOM 15663 CB ALA A1946 36.064 16.776 1.540 1.00 94.68 C -ATOM 15664 O ALA A1946 35.484 13.855 3.154 1.00 94.68 O -ATOM 15665 N GLN A1947 36.837 15.285 4.254 1.00 94.96 N -ATOM 15666 CA GLN A1947 37.504 14.277 5.084 1.00 94.96 C -ATOM 15667 C GLN A1947 36.505 13.588 6.030 1.00 94.96 C -ATOM 15668 CB GLN A1947 38.604 14.942 5.921 1.00 94.96 C -ATOM 15669 O GLN A1947 36.424 12.360 6.063 1.00 94.96 O -ATOM 15670 CG GLN A1947 39.668 15.747 5.162 1.00 94.96 C -ATOM 15671 CD GLN A1947 40.524 16.572 6.122 1.00 94.96 C -ATOM 15672 NE2 GLN A1947 41.309 17.483 5.607 1.00 94.96 N -ATOM 15673 OE1 GLN A1947 40.468 16.426 7.335 1.00 94.96 O -ATOM 15674 N MET A1948 35.683 14.370 6.743 1.00 95.77 N -ATOM 15675 CA MET A1948 34.635 13.892 7.655 1.00 95.77 C -ATOM 15676 C MET A1948 33.657 12.926 6.973 1.00 95.77 C -ATOM 15677 CB MET A1948 33.826 15.089 8.181 1.00 95.77 C -ATOM 15678 O MET A1948 33.325 11.879 7.534 1.00 95.77 O -ATOM 15679 CG MET A1948 34.490 15.884 9.311 1.00 95.77 C -ATOM 15680 SD MET A1948 33.536 17.321 9.909 1.00 95.77 S -ATOM 15681 CE MET A1948 31.878 16.618 10.112 1.00 95.77 C -ATOM 15682 N VAL A1949 33.195 13.267 5.763 1.00 95.48 N -ATOM 15683 CA VAL A1949 32.266 12.444 4.972 1.00 95.48 C -ATOM 15684 C VAL A1949 32.949 11.182 4.445 1.00 95.48 C -ATOM 15685 CB VAL A1949 31.626 13.288 3.849 1.00 95.48 C -ATOM 15686 O VAL A1949 32.361 10.104 4.541 1.00 95.48 O -ATOM 15687 CG1 VAL A1949 30.892 12.457 2.791 1.00 95.48 C -ATOM 15688 CG2 VAL A1949 30.587 14.235 4.469 1.00 95.48 C -ATOM 15689 N THR A1950 34.194 11.281 3.973 1.00 94.46 N -ATOM 15690 CA THR A1950 34.983 10.124 3.512 1.00 94.46 C -ATOM 15691 C THR A1950 35.255 9.134 4.653 1.00 94.46 C -ATOM 15692 CB THR A1950 36.304 10.594 2.871 1.00 94.46 C -ATOM 15693 O THR A1950 35.095 7.929 4.482 1.00 94.46 O -ATOM 15694 CG2 THR A1950 37.119 9.438 2.292 1.00 94.46 C -ATOM 15695 OG1 THR A1950 36.030 11.460 1.793 1.00 94.46 O -ATOM 15696 N GLN A1951 35.603 9.627 5.845 1.00 94.27 N -ATOM 15697 CA GLN A1951 35.995 8.807 6.999 1.00 94.27 C -ATOM 15698 C GLN A1951 34.850 8.503 7.983 1.00 94.27 C -ATOM 15699 CB GLN A1951 37.195 9.470 7.697 1.00 94.27 C -ATOM 15700 O GLN A1951 35.065 7.841 9.002 1.00 94.27 O -ATOM 15701 CG GLN A1951 38.431 9.563 6.784 1.00 94.27 C -ATOM 15702 CD GLN A1951 38.989 8.203 6.358 1.00 94.27 C -ATOM 15703 NE2 GLN A1951 39.680 8.135 5.244 1.00 94.27 N -ATOM 15704 OE1 GLN A1951 38.793 7.181 6.999 1.00 94.27 O -ATOM 15705 N ALA A1952 33.626 8.962 7.703 1.00 94.88 N -ATOM 15706 CA ALA A1952 32.440 8.774 8.545 1.00 94.88 C -ATOM 15707 C ALA A1952 32.678 9.173 10.021 1.00 94.88 C -ATOM 15708 CB ALA A1952 31.926 7.340 8.360 1.00 94.88 C -ATOM 15709 O ALA A1952 32.538 8.357 10.940 1.00 94.88 O -ATOM 15710 N MET A1953 33.123 10.409 10.260 1.00 93.43 N -ATOM 15711 CA MET A1953 33.429 10.920 11.605 1.00 93.43 C -ATOM 15712 C MET A1953 33.245 12.437 11.713 1.00 93.43 C -ATOM 15713 CB MET A1953 34.844 10.489 12.034 1.00 93.43 C -ATOM 15714 O MET A1953 33.258 13.146 10.713 1.00 93.43 O -ATOM 15715 CG MET A1953 35.969 11.001 11.130 1.00 93.43 C -ATOM 15716 SD MET A1953 37.599 10.330 11.562 1.00 93.43 S -ATOM 15717 CE MET A1953 37.963 11.246 13.083 1.00 93.43 C -ATOM 15718 N TRP A1954 33.083 12.950 12.933 1.00 94.15 N -ATOM 15719 CA TRP A1954 33.031 14.392 13.195 1.00 94.15 C -ATOM 15720 C TRP A1954 34.439 14.960 13.414 1.00 94.15 C -ATOM 15721 CB TRP A1954 32.114 14.660 14.396 1.00 94.15 C -ATOM 15722 O TRP A1954 35.281 14.278 13.989 1.00 94.15 O -ATOM 15723 CG TRP A1954 30.668 14.316 14.182 1.00 94.15 C -ATOM 15724 CD1 TRP A1954 30.104 13.107 14.404 1.00 94.15 C -ATOM 15725 CD2 TRP A1954 29.601 15.159 13.648 1.00 94.15 C -ATOM 15726 CE2 TRP A1954 28.407 14.380 13.561 1.00 94.15 C -ATOM 15727 CE3 TRP A1954 29.526 16.501 13.214 1.00 94.15 C -ATOM 15728 NE1 TRP A1954 28.764 13.147 14.063 1.00 94.15 N -ATOM 15729 CH2 TRP A1954 27.163 16.244 12.646 1.00 94.15 C -ATOM 15730 CZ2 TRP A1954 27.205 14.900 13.059 1.00 94.15 C -ATOM 15731 CZ3 TRP A1954 28.320 17.040 12.726 1.00 94.15 C -ATOM 15732 N SER A1955 34.682 16.236 13.086 1.00 87.89 N -ATOM 15733 CA SER A1955 35.993 16.906 13.259 1.00 87.89 C -ATOM 15734 C SER A1955 36.493 17.060 14.710 1.00 87.89 C -ATOM 15735 CB SER A1955 35.997 18.265 12.543 1.00 87.89 C -ATOM 15736 O SER A1955 37.545 17.637 14.958 1.00 87.89 O -ATOM 15737 OG SER A1955 34.959 19.122 12.994 1.00 87.89 O -ATOM 15738 N LYS A1956 35.747 16.526 15.683 1.00 88.53 N -ATOM 15739 CA LYS A1956 36.088 16.443 17.114 1.00 88.53 C -ATOM 15740 C LYS A1956 36.326 15.004 17.606 1.00 88.53 C -ATOM 15741 CB LYS A1956 34.981 17.134 17.928 1.00 88.53 C -ATOM 15742 O LYS A1956 36.525 14.802 18.801 1.00 88.53 O -ATOM 15743 CG LYS A1956 33.671 16.338 17.817 1.00 88.53 C -ATOM 15744 CD LYS A1956 32.533 16.922 18.646 1.00 88.53 C -ATOM 15745 CE LYS A1956 31.371 15.939 18.481 1.00 88.53 C -ATOM 15746 NZ LYS A1956 30.179 16.358 19.247 1.00 88.53 N -ATOM 15747 N ASP A1957 36.182 14.012 16.729 1.00 88.78 N -ATOM 15748 CA ASP A1957 36.459 12.608 17.035 1.00 88.78 C -ATOM 15749 C ASP A1957 37.969 12.336 16.881 1.00 88.78 C -ATOM 15750 CB ASP A1957 35.657 11.683 16.102 1.00 88.78 C -ATOM 15751 O ASP A1957 38.634 12.965 16.063 1.00 88.78 O -ATOM 15752 CG ASP A1957 34.130 11.703 16.251 1.00 88.78 C -ATOM 15753 OD1 ASP A1957 33.602 12.022 17.338 1.00 88.78 O -ATOM 15754 OD2 ASP A1957 33.459 11.258 15.285 1.00 88.78 O -ATOM 15755 N SER A1958 38.515 11.369 17.626 1.00 91.32 N -ATOM 15756 CA SER A1958 39.929 10.971 17.493 1.00 91.32 C -ATOM 15757 C SER A1958 40.243 10.439 16.089 1.00 91.32 C -ATOM 15758 CB SER A1958 40.277 9.907 18.540 1.00 91.32 C -ATOM 15759 O SER A1958 39.505 9.601 15.565 1.00 91.32 O -ATOM 15760 OG SER A1958 41.549 9.334 18.307 1.00 91.32 O -ATOM 15761 N TYR A1959 41.380 10.852 15.519 1.00 92.89 N -ATOM 15762 CA TYR A1959 41.873 10.405 14.208 1.00 92.89 C -ATOM 15763 C TYR A1959 42.070 8.884 14.117 1.00 92.89 C -ATOM 15764 CB TYR A1959 43.187 11.137 13.898 1.00 92.89 C -ATOM 15765 O TYR A1959 41.927 8.308 13.038 1.00 92.89 O -ATOM 15766 CG TYR A1959 43.106 12.652 13.998 1.00 92.89 C -ATOM 15767 CD1 TYR A1959 42.086 13.352 13.323 1.00 92.89 C -ATOM 15768 CD2 TYR A1959 44.051 13.360 14.768 1.00 92.89 C -ATOM 15769 CE1 TYR A1959 42.006 14.754 13.418 1.00 92.89 C -ATOM 15770 CE2 TYR A1959 43.984 14.765 14.851 1.00 92.89 C -ATOM 15771 OH TYR A1959 42.889 16.817 14.248 1.00 92.89 O -ATOM 15772 CZ TYR A1959 42.960 15.463 14.175 1.00 92.89 C -ATOM 15773 N LEU A1960 42.291 8.214 15.253 1.00 91.68 N -ATOM 15774 CA LEU A1960 42.367 6.753 15.365 1.00 91.68 C -ATOM 15775 C LEU A1960 41.078 6.041 14.924 1.00 91.68 C -ATOM 15776 CB LEU A1960 42.667 6.392 16.828 1.00 91.68 C -ATOM 15777 O LEU A1960 41.113 4.883 14.519 1.00 91.68 O -ATOM 15778 CG LEU A1960 43.935 7.035 17.415 1.00 91.68 C -ATOM 15779 CD1 LEU A1960 44.136 6.511 18.831 1.00 91.68 C -ATOM 15780 CD2 LEU A1960 45.164 6.706 16.580 1.00 91.68 C -ATOM 15781 N LYS A1961 39.930 6.734 14.952 1.00 92.24 N -ATOM 15782 CA LYS A1961 38.623 6.224 14.504 1.00 92.24 C -ATOM 15783 C LYS A1961 38.597 5.877 13.003 1.00 92.24 C -ATOM 15784 CB LYS A1961 37.567 7.278 14.896 1.00 92.24 C -ATOM 15785 O LYS A1961 37.687 5.170 12.564 1.00 92.24 O -ATOM 15786 CG LYS A1961 36.106 6.839 14.722 1.00 92.24 C -ATOM 15787 CD LYS A1961 35.131 7.936 15.176 1.00 92.24 C -ATOM 15788 CE LYS A1961 33.715 7.633 14.665 1.00 92.24 C -ATOM 15789 NZ LYS A1961 32.754 8.713 14.996 1.00 92.24 N -ATOM 15790 N GLN A1962 39.564 6.351 12.215 1.00 93.02 N -ATOM 15791 CA GLN A1962 39.731 5.989 10.800 1.00 93.02 C -ATOM 15792 C GLN A1962 40.194 4.534 10.610 1.00 93.02 C -ATOM 15793 CB GLN A1962 40.758 6.927 10.151 1.00 93.02 C -ATOM 15794 O GLN A1962 39.866 3.911 9.601 1.00 93.02 O -ATOM 15795 CG GLN A1962 40.335 8.400 10.163 1.00 93.02 C -ATOM 15796 CD GLN A1962 41.428 9.314 9.625 1.00 93.02 C -ATOM 15797 NE2 GLN A1962 42.407 9.647 10.434 1.00 93.02 N -ATOM 15798 OE1 GLN A1962 41.392 9.758 8.489 1.00 93.02 O -ATOM 15799 N LEU A1963 40.931 3.978 11.579 1.00 91.32 N -ATOM 15800 CA LEU A1963 41.557 2.665 11.448 1.00 91.32 C -ATOM 15801 C LEU A1963 40.516 1.530 11.401 1.00 91.32 C -ATOM 15802 CB LEU A1963 42.570 2.454 12.590 1.00 91.32 C -ATOM 15803 O LEU A1963 39.546 1.543 12.170 1.00 91.32 O -ATOM 15804 CG LEU A1963 43.806 3.369 12.505 1.00 91.32 C -ATOM 15805 CD1 LEU A1963 44.622 3.306 13.790 1.00 91.32 C -ATOM 15806 CD2 LEU A1963 44.724 2.950 11.358 1.00 91.32 C -ATOM 15807 N PRO A1964 40.714 0.504 10.548 1.00 89.44 N -ATOM 15808 CA PRO A1964 39.900 -0.705 10.566 1.00 89.44 C -ATOM 15809 C PRO A1964 39.839 -1.334 11.962 1.00 89.44 C -ATOM 15810 CB PRO A1964 40.541 -1.651 9.543 1.00 89.44 C -ATOM 15811 O PRO A1964 40.826 -1.351 12.693 1.00 89.44 O -ATOM 15812 CG PRO A1964 41.211 -0.695 8.560 1.00 89.44 C -ATOM 15813 CD PRO A1964 41.691 0.432 9.471 1.00 89.44 C -ATOM 15814 N HIS A1965 38.678 -1.885 12.322 1.00 89.17 N -ATOM 15815 CA HIS A1965 38.439 -2.623 13.576 1.00 89.17 C -ATOM 15816 C HIS A1965 38.549 -1.810 14.889 1.00 89.17 C -ATOM 15817 CB HIS A1965 39.283 -3.918 13.576 1.00 89.17 C -ATOM 15818 O HIS A1965 38.220 -2.342 15.950 1.00 89.17 O -ATOM 15819 CG HIS A1965 39.229 -4.676 12.262 1.00 89.17 C -ATOM 15820 CD2 HIS A1965 40.210 -4.714 11.310 1.00 89.17 C -ATOM 15821 ND1 HIS A1965 38.127 -5.397 11.795 1.00 89.17 N -ATOM 15822 CE1 HIS A1965 38.465 -5.828 10.566 1.00 89.17 C -ATOM 15823 NE2 HIS A1965 39.714 -5.447 10.249 1.00 89.17 N -ATOM 15824 N PHE A1966 38.912 -0.520 14.856 1.00 89.33 N -ATOM 15825 CA PHE A1966 38.988 0.329 16.054 1.00 89.33 C -ATOM 15826 C PHE A1966 37.605 0.645 16.647 1.00 89.33 C -ATOM 15827 CB PHE A1966 39.758 1.629 15.763 1.00 89.33 C -ATOM 15828 O PHE A1966 36.786 1.351 16.056 1.00 89.33 O -ATOM 15829 CG PHE A1966 41.231 1.571 16.113 1.00 89.33 C -ATOM 15830 CD1 PHE A1966 41.763 2.474 17.054 1.00 89.33 C -ATOM 15831 CD2 PHE A1966 42.075 0.628 15.494 1.00 89.33 C -ATOM 15832 CE1 PHE A1966 43.134 2.452 17.359 1.00 89.33 C -ATOM 15833 CE2 PHE A1966 43.447 0.609 15.794 1.00 89.33 C -ATOM 15834 CZ PHE A1966 43.973 1.531 16.714 1.00 89.33 C -ATOM 15835 N THR A1967 37.366 0.180 17.876 1.00 87.52 N -ATOM 15836 CA THR A1967 36.192 0.570 18.680 1.00 87.52 C -ATOM 15837 C THR A1967 36.519 1.742 19.611 1.00 87.52 C -ATOM 15838 CB THR A1967 35.590 -0.601 19.482 1.00 87.52 C -ATOM 15839 O THR A1967 37.683 2.026 19.893 1.00 87.52 O -ATOM 15840 CG2 THR A1967 35.496 -1.911 18.701 1.00 87.52 C -ATOM 15841 OG1 THR A1967 36.328 -0.845 20.659 1.00 87.52 O -ATOM 15842 N SER A1968 35.494 2.390 20.175 1.00 86.07 N -ATOM 15843 CA SER A1968 35.670 3.443 21.190 1.00 86.07 C -ATOM 15844 C SER A1968 36.450 2.991 22.434 1.00 86.07 C -ATOM 15845 CB SER A1968 34.304 3.969 21.636 1.00 86.07 C -ATOM 15846 O SER A1968 37.030 3.830 23.116 1.00 86.07 O -ATOM 15847 OG SER A1968 33.531 4.349 20.514 1.00 86.07 O -ATOM 15848 N GLU A1969 36.498 1.686 22.728 1.00 86.50 N -ATOM 15849 CA GLU A1969 37.332 1.149 23.808 1.00 86.50 C -ATOM 15850 C GLU A1969 38.819 1.138 23.426 1.00 86.50 C -ATOM 15851 CB GLU A1969 36.848 -0.256 24.194 1.00 86.50 C -ATOM 15852 O GLU A1969 39.650 1.563 24.224 1.00 86.50 O -ATOM 15853 CG GLU A1969 37.474 -0.690 25.527 1.00 86.50 C -ATOM 15854 CD GLU A1969 37.178 -2.145 25.899 1.00 86.50 C -ATOM 15855 OE1 GLU A1969 38.001 -2.689 26.674 1.00 86.50 O -ATOM 15856 OE2 GLU A1969 36.168 -2.699 25.418 1.00 86.50 O -ATOM 15857 N HIS A1970 39.152 0.728 22.196 1.00 89.31 N -ATOM 15858 CA HIS A1970 40.523 0.770 21.676 1.00 89.31 C -ATOM 15859 C HIS A1970 41.045 2.209 21.645 1.00 89.31 C -ATOM 15860 CB HIS A1970 40.590 0.141 20.275 1.00 89.31 C -ATOM 15861 O HIS A1970 42.103 2.483 22.203 1.00 89.31 O -ATOM 15862 CG HIS A1970 40.211 -1.316 20.251 1.00 89.31 C -ATOM 15863 CD2 HIS A1970 41.065 -2.380 20.357 1.00 89.31 C -ATOM 15864 ND1 HIS A1970 38.940 -1.832 20.135 1.00 89.31 N -ATOM 15865 CE1 HIS A1970 39.026 -3.170 20.163 1.00 89.31 C -ATOM 15866 NE2 HIS A1970 40.297 -3.548 20.317 1.00 89.31 N -ATOM 15867 N ILE A1971 40.248 3.142 21.106 1.00 88.92 N -ATOM 15868 CA ILE A1971 40.570 4.578 21.095 1.00 88.92 C -ATOM 15869 C ILE A1971 40.861 5.074 22.516 1.00 88.92 C -ATOM 15870 CB ILE A1971 39.430 5.392 20.438 1.00 88.92 C -ATOM 15871 O ILE A1971 41.869 5.740 22.726 1.00 88.92 O -ATOM 15872 CG1 ILE A1971 39.261 4.988 18.955 1.00 88.92 C -ATOM 15873 CG2 ILE A1971 39.690 6.908 20.545 1.00 88.92 C -ATOM 15874 CD1 ILE A1971 38.013 5.572 18.282 1.00 88.92 C -ATOM 15875 N LYS A1972 40.034 4.703 23.506 1.00 89.52 N -ATOM 15876 CA LYS A1972 40.272 5.092 24.900 1.00 89.52 C -ATOM 15877 C LYS A1972 41.601 4.541 25.435 1.00 89.52 C -ATOM 15878 CB LYS A1972 39.091 4.673 25.788 1.00 89.52 C -ATOM 15879 O LYS A1972 42.343 5.281 26.070 1.00 89.52 O -ATOM 15880 CG LYS A1972 39.237 5.355 27.153 1.00 89.52 C -ATOM 15881 CD LYS A1972 38.402 4.709 28.253 1.00 89.52 C -ATOM 15882 CE LYS A1972 38.875 5.374 29.550 1.00 89.52 C -ATOM 15883 NZ LYS A1972 38.794 4.455 30.699 1.00 89.52 N -ATOM 15884 N ARG A1973 41.922 3.268 25.180 1.00 88.96 N -ATOM 15885 CA ARG A1973 43.202 2.663 25.602 1.00 88.96 C -ATOM 15886 C ARG A1973 44.402 3.369 24.964 1.00 88.96 C -ATOM 15887 CB ARG A1973 43.237 1.172 25.248 1.00 88.96 C -ATOM 15888 O ARG A1973 45.405 3.559 25.642 1.00 88.96 O -ATOM 15889 CG ARG A1973 42.223 0.310 26.018 1.00 88.96 C -ATOM 15890 CD ARG A1973 42.230 -1.077 25.370 1.00 88.96 C -ATOM 15891 NE ARG A1973 41.205 -1.999 25.902 1.00 88.96 N -ATOM 15892 NH1 ARG A1973 42.155 -3.879 25.010 1.00 88.96 N -ATOM 15893 NH2 ARG A1973 40.260 -4.065 26.137 1.00 88.96 N -ATOM 15894 CZ ARG A1973 41.208 -3.302 25.688 1.00 88.96 C -ATOM 15895 N CYS A1974 44.286 3.784 23.702 1.00 89.23 N -ATOM 15896 CA CYS A1974 45.292 4.595 23.020 1.00 89.23 C -ATOM 15897 C CYS A1974 45.451 5.973 23.685 1.00 89.23 C -ATOM 15898 CB CYS A1974 44.926 4.703 21.535 1.00 89.23 C -ATOM 15899 O CYS A1974 46.560 6.314 24.090 1.00 89.23 O -ATOM 15900 SG CYS A1974 45.039 3.078 20.725 1.00 89.23 S -ATOM 15901 N THR A1975 44.365 6.719 23.921 1.00 88.83 N -ATOM 15902 CA THR A1975 44.454 8.036 24.584 1.00 88.83 C -ATOM 15903 C THR A1975 44.949 7.932 26.032 1.00 88.83 C -ATOM 15904 CB THR A1975 43.126 8.810 24.537 1.00 88.83 C -ATOM 15905 O THR A1975 45.778 8.733 26.452 1.00 88.83 O -ATOM 15906 CG2 THR A1975 42.725 9.170 23.106 1.00 88.83 C -ATOM 15907 OG1 THR A1975 42.053 8.077 25.099 1.00 88.83 O -ATOM 15908 N ASP A1976 44.537 6.899 26.780 1.00 88.96 N -ATOM 15909 CA ASP A1976 45.026 6.606 28.141 1.00 88.96 C -ATOM 15910 C ASP A1976 46.544 6.260 28.151 1.00 88.96 C -ATOM 15911 CB ASP A1976 44.199 5.453 28.779 1.00 88.96 C -ATOM 15912 O ASP A1976 47.193 6.340 29.196 1.00 88.96 O -ATOM 15913 CG ASP A1976 42.738 5.753 29.207 1.00 88.96 C -ATOM 15914 OD1 ASP A1976 42.311 6.929 29.223 1.00 88.96 O -ATOM 15915 OD2 ASP A1976 42.012 4.797 29.598 1.00 88.96 O -ATOM 15916 N LYS A1977 47.118 5.892 26.993 1.00 87.67 N -ATOM 15917 CA LYS A1977 48.540 5.576 26.751 1.00 87.67 C -ATOM 15918 C LYS A1977 49.330 6.747 26.127 1.00 87.67 C -ATOM 15919 CB LYS A1977 48.571 4.276 25.912 1.00 87.67 C -ATOM 15920 O LYS A1977 50.557 6.677 26.092 1.00 87.67 O -ATOM 15921 CG LYS A1977 49.909 3.800 25.327 1.00 87.67 C -ATOM 15922 CD LYS A1977 51.012 3.480 26.345 1.00 87.67 C -ATOM 15923 CE LYS A1977 52.228 3.029 25.527 1.00 87.67 C -ATOM 15924 NZ LYS A1977 53.435 2.795 26.343 1.00 87.67 N -ATOM 15925 N GLY A1978 48.664 7.820 25.691 1.00 88.59 N -ATOM 15926 CA GLY A1978 49.284 8.962 25.000 1.00 88.59 C -ATOM 15927 C GLY A1978 49.417 8.803 23.480 1.00 88.59 C -ATOM 15928 O GLY A1978 50.241 9.480 22.879 1.00 88.59 O -ATOM 15929 N VAL A1979 48.632 7.905 22.880 1.00 88.27 N -ATOM 15930 CA VAL A1979 48.504 7.696 21.429 1.00 88.27 C -ATOM 15931 C VAL A1979 47.210 8.376 20.969 1.00 88.27 C -ATOM 15932 CB VAL A1979 48.514 6.180 21.127 1.00 88.27 C -ATOM 15933 O VAL A1979 46.118 7.961 21.364 1.00 88.27 O -ATOM 15934 CG1 VAL A1979 48.187 5.821 19.675 1.00 88.27 C -ATOM 15935 CG2 VAL A1979 49.875 5.552 21.458 1.00 88.27 C -ATOM 15936 N GLU A1980 47.322 9.423 20.153 1.00 88.48 N -ATOM 15937 CA GLU A1980 46.210 10.265 19.683 1.00 88.48 C -ATOM 15938 C GLU A1980 46.104 10.337 18.144 1.00 88.48 C -ATOM 15939 CB GLU A1980 46.319 11.683 20.287 1.00 88.48 C -ATOM 15940 O GLU A1980 45.004 10.559 17.622 1.00 88.48 O -ATOM 15941 CG GLU A1980 46.273 11.702 21.829 1.00 88.48 C -ATOM 15942 CD GLU A1980 46.039 13.099 22.444 1.00 88.48 C -ATOM 15943 OE1 GLU A1980 45.598 13.137 23.618 1.00 88.48 O -ATOM 15944 OE2 GLU A1980 46.249 14.123 21.754 1.00 88.48 O -ATOM 15945 N SER A1981 47.206 10.111 17.415 1.00 89.68 N -ATOM 15946 CA SER A1981 47.298 10.180 15.947 1.00 89.68 C -ATOM 15947 C SER A1981 47.675 8.842 15.286 1.00 89.68 C -ATOM 15948 CB SER A1981 48.238 11.326 15.529 1.00 89.68 C -ATOM 15949 O SER A1981 48.106 7.892 15.938 1.00 89.68 O -ATOM 15950 OG SER A1981 49.492 10.871 15.069 1.00 89.68 O -ATOM 15951 N VAL A1982 47.502 8.749 13.960 1.00 90.36 N -ATOM 15952 CA VAL A1982 47.890 7.556 13.180 1.00 90.36 C -ATOM 15953 C VAL A1982 49.416 7.403 13.114 1.00 90.36 C -ATOM 15954 CB VAL A1982 47.287 7.599 11.759 1.00 90.36 C -ATOM 15955 O VAL A1982 49.907 6.275 13.158 1.00 90.36 O -ATOM 15956 CG1 VAL A1982 47.549 6.317 10.957 1.00 90.36 C -ATOM 15957 CG2 VAL A1982 45.762 7.794 11.796 1.00 90.36 C -ATOM 15958 N PHE A1983 50.165 8.512 13.068 1.00 88.96 N -ATOM 15959 CA PHE A1983 51.633 8.502 13.040 1.00 88.96 C -ATOM 15960 C PHE A1983 52.209 7.860 14.310 1.00 88.96 C -ATOM 15961 CB PHE A1983 52.155 9.936 12.858 1.00 88.96 C -ATOM 15962 O PHE A1983 53.088 7.007 14.222 1.00 88.96 O -ATOM 15963 CG PHE A1983 51.681 10.628 11.590 1.00 88.96 C -ATOM 15964 CD1 PHE A1983 52.188 10.224 10.339 1.00 88.96 C -ATOM 15965 CD2 PHE A1983 50.750 11.683 11.655 1.00 88.96 C -ATOM 15966 CE1 PHE A1983 51.772 10.874 9.163 1.00 88.96 C -ATOM 15967 CE2 PHE A1983 50.338 12.338 10.478 1.00 88.96 C -ATOM 15968 CZ PHE A1983 50.853 11.935 9.232 1.00 88.96 C -ATOM 15969 N ASP A1984 51.616 8.153 15.469 1.00 89.84 N -ATOM 15970 CA ASP A1984 51.980 7.578 16.768 1.00 89.84 C -ATOM 15971 C ASP A1984 51.983 6.035 16.730 1.00 89.84 C -ATOM 15972 CB ASP A1984 50.966 8.012 17.849 1.00 89.84 C -ATOM 15973 O ASP A1984 52.832 5.397 17.342 1.00 89.84 O -ATOM 15974 CG ASP A1984 50.550 9.487 17.935 1.00 89.84 C -ATOM 15975 OD1 ASP A1984 50.944 10.315 17.084 1.00 89.84 O -ATOM 15976 OD2 ASP A1984 49.681 9.771 18.787 1.00 89.84 O -ATOM 15977 N ILE A1985 51.047 5.421 15.987 1.00 87.44 N -ATOM 15978 CA ILE A1985 50.919 3.958 15.828 1.00 87.44 C -ATOM 15979 C ILE A1985 51.943 3.393 14.833 1.00 87.44 C -ATOM 15980 CB ILE A1985 49.461 3.597 15.449 1.00 87.44 C -ATOM 15981 O ILE A1985 52.364 2.237 14.973 1.00 87.44 O -ATOM 15982 CG1 ILE A1985 48.563 3.899 16.669 1.00 87.44 C -ATOM 15983 CG2 ILE A1985 49.300 2.127 15.000 1.00 87.44 C -ATOM 15984 CD1 ILE A1985 47.074 3.643 16.442 1.00 87.44 C -ATOM 15985 N MET A1986 52.358 4.192 13.848 1.00 85.56 N -ATOM 15986 CA MET A1986 53.440 3.841 12.922 1.00 85.56 C -ATOM 15987 C MET A1986 54.793 3.820 13.647 1.00 85.56 C -ATOM 15988 CB MET A1986 53.453 4.796 11.713 1.00 85.56 C -ATOM 15989 O MET A1986 55.588 2.918 13.396 1.00 85.56 O -ATOM 15990 CG MET A1986 52.151 4.694 10.903 1.00 85.56 C -ATOM 15991 SD MET A1986 51.970 5.862 9.525 1.00 85.56 S -ATOM 15992 CE MET A1986 53.133 5.171 8.313 1.00 85.56 C -ATOM 15993 N GLU A1987 55.010 4.733 14.601 1.00 85.75 N -ATOM 15994 CA GLU A1987 56.217 4.790 15.442 1.00 85.75 C -ATOM 15995 C GLU A1987 56.298 3.684 16.518 1.00 85.75 C -ATOM 15996 CB GLU A1987 56.335 6.182 16.097 1.00 85.75 C -ATOM 15997 O GLU A1987 57.391 3.384 16.998 1.00 85.75 O -ATOM 15998 CG GLU A1987 56.621 7.304 15.081 1.00 85.75 C -ATOM 15999 CD GLU A1987 56.878 8.683 15.724 1.00 85.75 C -ATOM 16000 OE1 GLU A1987 56.964 9.665 14.952 1.00 85.75 O -ATOM 16001 OE2 GLU A1987 57.042 8.759 16.965 1.00 85.75 O -ATOM 16002 N MET A1988 55.182 3.040 16.895 1.00 85.08 N -ATOM 16003 CA MET A1988 55.195 1.929 17.866 1.00 85.08 C -ATOM 16004 C MET A1988 55.968 0.706 17.353 1.00 85.08 C -ATOM 16005 CB MET A1988 53.776 1.447 18.211 1.00 85.08 C -ATOM 16006 O MET A1988 55.725 0.246 16.238 1.00 85.08 O -ATOM 16007 CG MET A1988 52.909 2.480 18.928 1.00 85.08 C -ATOM 16008 SD MET A1988 51.306 1.841 19.496 1.00 85.08 S -ATOM 16009 CE MET A1988 51.876 0.997 20.990 1.00 85.08 C -ATOM 16010 N GLU A1989 56.782 0.076 18.205 1.00 84.25 N -ATOM 16011 CA GLU A1989 57.312 -1.267 17.930 1.00 84.25 C -ATOM 16012 C GLU A1989 56.209 -2.343 17.986 1.00 84.25 C -ATOM 16013 CB GLU A1989 58.480 -1.629 18.867 1.00 84.25 C -ATOM 16014 O GLU A1989 55.245 -2.237 18.752 1.00 84.25 O -ATOM 16015 CG GLU A1989 59.746 -0.795 18.581 1.00 84.25 C -ATOM 16016 CD GLU A1989 61.038 -1.374 19.195 1.00 84.25 C -ATOM 16017 OE1 GLU A1989 61.981 -0.583 19.431 1.00 84.25 O -ATOM 16018 OE2 GLU A1989 61.111 -2.609 19.391 1.00 84.25 O -ATOM 16019 N ASP A1990 56.360 -3.410 17.191 1.00 81.87 N -ATOM 16020 CA ASP A1990 55.328 -4.438 16.975 1.00 81.87 C -ATOM 16021 C ASP A1990 54.836 -5.107 18.274 1.00 81.87 C -ATOM 16022 CB ASP A1990 55.866 -5.529 16.028 1.00 81.87 C -ATOM 16023 O ASP A1990 53.648 -5.408 18.398 1.00 81.87 O -ATOM 16024 CG ASP A1990 56.078 -5.083 14.575 1.00 81.87 C -ATOM 16025 OD1 ASP A1990 55.330 -4.195 14.104 1.00 81.87 O -ATOM 16026 OD2 ASP A1990 56.968 -5.668 13.924 1.00 81.87 O -ATOM 16027 N GLU A1991 55.716 -5.327 19.258 1.00 79.52 N -ATOM 16028 CA GLU A1991 55.343 -5.939 20.544 1.00 79.52 C -ATOM 16029 C GLU A1991 54.401 -5.031 21.353 1.00 79.52 C -ATOM 16030 CB GLU A1991 56.612 -6.332 21.332 1.00 79.52 C -ATOM 16031 O GLU A1991 53.377 -5.497 21.861 1.00 79.52 O -ATOM 16032 CG GLU A1991 56.281 -7.134 22.606 1.00 79.52 C -ATOM 16033 CD GLU A1991 57.500 -7.775 23.302 1.00 79.52 C -ATOM 16034 OE1 GLU A1991 57.271 -8.716 24.100 1.00 79.52 O -ATOM 16035 OE2 GLU A1991 58.647 -7.342 23.056 1.00 79.52 O -ATOM 16036 N GLU A1992 54.678 -3.723 21.413 1.00 85.63 N -ATOM 16037 CA GLU A1992 53.812 -2.773 22.117 1.00 85.63 C -ATOM 16038 C GLU A1992 52.522 -2.497 21.331 1.00 85.63 C -ATOM 16039 CB GLU A1992 54.579 -1.480 22.458 1.00 85.63 C -ATOM 16040 O GLU A1992 51.441 -2.428 21.924 1.00 85.63 O -ATOM 16041 CG GLU A1992 53.808 -0.701 23.534 1.00 85.63 C -ATOM 16042 CD GLU A1992 54.539 0.532 24.075 1.00 85.63 C -ATOM 16043 OE1 GLU A1992 54.561 0.687 25.320 1.00 85.63 O -ATOM 16044 OE2 GLU A1992 54.929 1.419 23.295 1.00 85.63 O -ATOM 16045 N ARG A1993 52.607 -2.420 19.994 1.00 83.68 N -ATOM 16046 CA ARG A1993 51.447 -2.251 19.107 1.00 83.68 C -ATOM 16047 C ARG A1993 50.457 -3.406 19.287 1.00 83.68 C -ATOM 16048 CB ARG A1993 51.937 -2.105 17.651 1.00 83.68 C -ATOM 16049 O ARG A1993 49.279 -3.178 19.556 1.00 83.68 O -ATOM 16050 CG ARG A1993 50.857 -1.498 16.740 1.00 83.68 C -ATOM 16051 CD ARG A1993 51.227 -1.544 15.250 1.00 83.68 C -ATOM 16052 NE ARG A1993 52.401 -0.714 14.897 1.00 83.68 N -ATOM 16053 NH1 ARG A1993 53.531 -2.282 13.667 1.00 83.68 N -ATOM 16054 NH2 ARG A1993 54.365 -0.230 13.848 1.00 83.68 N -ATOM 16055 CZ ARG A1993 53.430 -1.078 14.147 1.00 83.68 C -ATOM 16056 N ASN A1994 50.927 -4.651 19.228 1.00 82.23 N -ATOM 16057 CA ASN A1994 50.068 -5.829 19.374 1.00 82.23 C -ATOM 16058 C ASN A1994 49.473 -5.944 20.791 1.00 82.23 C -ATOM 16059 CB ASN A1994 50.871 -7.073 18.957 1.00 82.23 C -ATOM 16060 O ASN A1994 48.289 -6.264 20.937 1.00 82.23 O -ATOM 16061 CG ASN A1994 51.204 -7.085 17.470 1.00 82.23 C -ATOM 16062 ND2 ASN A1994 52.211 -7.822 17.067 1.00 82.23 N -ATOM 16063 OD1 ASN A1994 50.559 -6.453 16.648 1.00 82.23 O -ATOM 16064 N ALA A1995 50.250 -5.620 21.832 1.00 80.86 N -ATOM 16065 CA ALA A1995 49.781 -5.624 23.220 1.00 80.86 C -ATOM 16066 C ALA A1995 48.704 -4.557 23.510 1.00 80.86 C -ATOM 16067 CB ALA A1995 50.999 -5.445 24.135 1.00 80.86 C -ATOM 16068 O ALA A1995 47.769 -4.821 24.275 1.00 80.86 O -ATOM 16069 N LEU A1996 48.814 -3.372 22.894 1.00 83.52 N -ATOM 16070 CA LEU A1996 47.838 -2.286 23.018 1.00 83.52 C -ATOM 16071 C LEU A1996 46.536 -2.595 22.263 1.00 83.52 C -ATOM 16072 CB LEU A1996 48.494 -0.979 22.520 1.00 83.52 C -ATOM 16073 O LEU A1996 45.447 -2.389 22.806 1.00 83.52 O -ATOM 16074 CG LEU A1996 47.621 0.286 22.654 1.00 83.52 C -ATOM 16075 CD1 LEU A1996 47.300 0.615 24.115 1.00 83.52 C -ATOM 16076 CD2 LEU A1996 48.343 1.491 22.051 1.00 83.52 C -ATOM 16077 N LEU A1997 46.648 -3.092 21.025 1.00 82.34 N -ATOM 16078 CA LEU A1997 45.508 -3.248 20.118 1.00 82.34 C -ATOM 16079 C LEU A1997 44.670 -4.506 20.371 1.00 82.34 C -ATOM 16080 CB LEU A1997 45.983 -3.184 18.654 1.00 82.34 C -ATOM 16081 O LEU A1997 43.458 -4.433 20.226 1.00 82.34 O -ATOM 16082 CG LEU A1997 46.627 -1.851 18.220 1.00 82.34 C -ATOM 16083 CD1 LEU A1997 46.889 -1.881 16.713 1.00 82.34 C -ATOM 16084 CD2 LEU A1997 45.767 -0.634 18.544 1.00 82.34 C -ATOM 16085 N GLN A1998 45.267 -5.641 20.756 1.00 85.36 N -ATOM 16086 CA GLN A1998 44.540 -6.900 21.033 1.00 85.36 C -ATOM 16087 C GLN A1998 43.646 -7.403 19.872 1.00 85.36 C -ATOM 16088 CB GLN A1998 43.787 -6.813 22.377 1.00 85.36 C -ATOM 16089 O GLN A1998 42.673 -8.130 20.084 1.00 85.36 O -ATOM 16090 CG GLN A1998 44.733 -6.450 23.530 1.00 85.36 C -ATOM 16091 CD GLN A1998 44.065 -6.381 24.895 1.00 85.36 C -ATOM 16092 NE2 GLN A1998 44.826 -6.041 25.909 1.00 85.36 N -ATOM 16093 OE1 GLN A1998 42.866 -6.554 25.089 1.00 85.36 O -ATOM 16094 N LEU A1999 43.993 -7.026 18.640 1.00 86.11 N -ATOM 16095 CA LEU A1999 43.344 -7.456 17.402 1.00 86.11 C -ATOM 16096 C LEU A1999 43.919 -8.798 16.907 1.00 86.11 C -ATOM 16097 CB LEU A1999 43.507 -6.334 16.357 1.00 86.11 C -ATOM 16098 O LEU A1999 45.012 -9.198 17.297 1.00 86.11 O -ATOM 16099 CG LEU A1999 42.757 -5.022 16.661 1.00 86.11 C -ATOM 16100 CD1 LEU A1999 43.063 -4.003 15.561 1.00 86.11 C -ATOM 16101 CD2 LEU A1999 41.239 -5.211 16.726 1.00 86.11 C -ATOM 16102 N THR A2000 43.193 -9.494 16.028 1.00 88.34 N -ATOM 16103 CA THR A2000 43.697 -10.714 15.360 1.00 88.34 C -ATOM 16104 C THR A2000 44.638 -10.384 14.197 1.00 88.34 C -ATOM 16105 CB THR A2000 42.555 -11.607 14.849 1.00 88.34 C -ATOM 16106 O THR A2000 44.531 -9.313 13.606 1.00 88.34 O -ATOM 16107 CG2 THR A2000 41.663 -12.140 15.968 1.00 88.34 C -ATOM 16108 OG1 THR A2000 41.717 -10.921 13.955 1.00 88.34 O -ATOM 16109 N ASP A2001 45.515 -11.313 13.806 1.00 86.82 N -ATOM 16110 CA ASP A2001 46.519 -11.135 12.740 1.00 86.82 C -ATOM 16111 C ASP A2001 45.944 -10.571 11.425 1.00 86.82 C -ATOM 16112 CB ASP A2001 47.185 -12.490 12.424 1.00 86.82 C -ATOM 16113 O ASP A2001 46.565 -9.727 10.782 1.00 86.82 O -ATOM 16114 CG ASP A2001 47.876 -13.201 13.598 1.00 86.82 C -ATOM 16115 OD1 ASP A2001 47.661 -12.791 14.760 1.00 86.82 O -ATOM 16116 OD2 ASP A2001 48.550 -14.216 13.315 1.00 86.82 O -ATOM 16117 N SER A2002 44.737 -10.989 11.026 1.00 87.55 N -ATOM 16118 CA SER A2002 44.055 -10.467 9.832 1.00 87.55 C -ATOM 16119 C SER A2002 43.588 -9.019 10.003 1.00 87.55 C -ATOM 16120 CB SER A2002 42.864 -11.359 9.470 1.00 87.55 C -ATOM 16121 O SER A2002 43.705 -8.221 9.076 1.00 87.55 O -ATOM 16122 OG SER A2002 42.036 -11.574 10.599 1.00 87.55 O -ATOM 16123 N GLN A2003 43.115 -8.655 11.195 1.00 90.09 N -ATOM 16124 CA GLN A2003 42.730 -7.286 11.539 1.00 90.09 C -ATOM 16125 C GLN A2003 43.959 -6.377 11.678 1.00 90.09 C -ATOM 16126 CB GLN A2003 41.925 -7.302 12.841 1.00 90.09 C -ATOM 16127 O GLN A2003 43.928 -5.240 11.215 1.00 90.09 O -ATOM 16128 CG GLN A2003 40.605 -8.071 12.726 1.00 90.09 C -ATOM 16129 CD GLN A2003 39.914 -8.139 14.078 1.00 90.09 C -ATOM 16130 NE2 GLN A2003 38.787 -7.484 14.242 1.00 90.09 N -ATOM 16131 OE1 GLN A2003 40.397 -8.769 15.011 1.00 90.09 O -ATOM 16132 N ILE A2004 45.063 -6.890 12.233 1.00 86.34 N -ATOM 16133 CA ILE A2004 46.368 -6.213 12.261 1.00 86.34 C -ATOM 16134 C ILE A2004 46.873 -5.995 10.827 1.00 86.34 C -ATOM 16135 CB ILE A2004 47.374 -7.004 13.136 1.00 86.34 C -ATOM 16136 O ILE A2004 47.337 -4.905 10.506 1.00 86.34 O -ATOM 16137 CG1 ILE A2004 46.916 -7.011 14.614 1.00 86.34 C -ATOM 16138 CG2 ILE A2004 48.788 -6.399 13.033 1.00 86.34 C -ATOM 16139 CD1 ILE A2004 47.626 -8.052 15.489 1.00 86.34 C -ATOM 16140 N ALA A2005 46.707 -6.970 9.927 1.00 87.95 N -ATOM 16141 CA ALA A2005 47.056 -6.833 8.511 1.00 87.95 C -ATOM 16142 C ALA A2005 46.142 -5.868 7.723 1.00 87.95 C -ATOM 16143 CB ALA A2005 47.069 -8.228 7.878 1.00 87.95 C -ATOM 16144 O ALA A2005 46.551 -5.370 6.672 1.00 87.95 O -ATOM 16145 N ASP A2006 44.919 -5.591 8.185 1.00 89.64 N -ATOM 16146 CA ASP A2006 44.079 -4.507 7.654 1.00 89.64 C -ATOM 16147 C ASP A2006 44.502 -3.138 8.212 1.00 89.64 C -ATOM 16148 CB ASP A2006 42.594 -4.755 7.961 1.00 89.64 C -ATOM 16149 O ASP A2006 44.592 -2.176 7.450 1.00 89.64 O -ATOM 16150 CG ASP A2006 41.924 -5.861 7.141 1.00 89.64 C -ATOM 16151 OD1 ASP A2006 42.355 -6.124 5.982 1.00 89.64 O -ATOM 16152 OD2 ASP A2006 40.903 -6.366 7.662 1.00 89.64 O -ATOM 16153 N VAL A2007 44.817 -3.052 9.511 1.00 89.71 N -ATOM 16154 CA VAL A2007 45.338 -1.838 10.169 1.00 89.71 C -ATOM 16155 C VAL A2007 46.677 -1.416 9.558 1.00 89.71 C -ATOM 16156 CB VAL A2007 45.433 -2.052 11.697 1.00 89.71 C -ATOM 16157 O VAL A2007 46.810 -0.278 9.122 1.00 89.71 O -ATOM 16158 CG1 VAL A2007 46.265 -0.995 12.435 1.00 89.71 C -ATOM 16159 CG2 VAL A2007 44.028 -2.032 12.314 1.00 89.71 C -ATOM 16160 N ALA A2008 47.632 -2.337 9.410 1.00 87.40 N -ATOM 16161 CA ALA A2008 48.912 -2.072 8.754 1.00 87.40 C -ATOM 16162 C ALA A2008 48.736 -1.644 7.284 1.00 87.40 C -ATOM 16163 CB ALA A2008 49.782 -3.329 8.874 1.00 87.40 C -ATOM 16164 O ALA A2008 49.444 -0.765 6.803 1.00 87.40 O -ATOM 16165 N ARG A2009 47.746 -2.201 6.569 1.00 88.75 N -ATOM 16166 CA ARG A2009 47.417 -1.775 5.196 1.00 88.75 C -ATOM 16167 C ARG A2009 46.806 -0.373 5.141 1.00 88.75 C -ATOM 16168 CB ARG A2009 46.493 -2.810 4.543 1.00 88.75 C -ATOM 16169 O ARG A2009 46.929 0.266 4.104 1.00 88.75 O -ATOM 16170 CG ARG A2009 46.403 -2.695 3.008 1.00 88.75 C -ATOM 16171 CD ARG A2009 45.316 -3.611 2.420 1.00 88.75 C -ATOM 16172 NE ARG A2009 45.393 -4.977 2.980 1.00 88.75 N -ATOM 16173 NH1 ARG A2009 43.142 -5.425 3.274 1.00 88.75 N -ATOM 16174 NH2 ARG A2009 44.626 -6.471 4.504 1.00 88.75 N -ATOM 16175 CZ ARG A2009 44.396 -5.629 3.548 1.00 88.75 C -ATOM 16176 N PHE A2010 46.154 0.093 6.208 1.00 91.18 N -ATOM 16177 CA PHE A2010 45.727 1.487 6.336 1.00 91.18 C -ATOM 16178 C PHE A2010 46.923 2.402 6.630 1.00 91.18 C -ATOM 16179 CB PHE A2010 44.624 1.612 7.400 1.00 91.18 C -ATOM 16180 O PHE A2010 47.065 3.425 5.970 1.00 91.18 O -ATOM 16181 CG PHE A2010 44.025 3.005 7.501 1.00 91.18 C -ATOM 16182 CD1 PHE A2010 44.741 4.042 8.131 1.00 91.18 C -ATOM 16183 CD2 PHE A2010 42.751 3.274 6.964 1.00 91.18 C -ATOM 16184 CE1 PHE A2010 44.198 5.334 8.212 1.00 91.18 C -ATOM 16185 CE2 PHE A2010 42.213 4.572 7.032 1.00 91.18 C -ATOM 16186 CZ PHE A2010 42.947 5.605 7.639 1.00 91.18 C -ATOM 16187 N CYS A2011 47.797 2.030 7.572 1.00 88.10 N -ATOM 16188 CA CYS A2011 48.996 2.804 7.908 1.00 88.10 C -ATOM 16189 C CYS A2011 49.911 3.003 6.687 1.00 88.10 C -ATOM 16190 CB CYS A2011 49.731 2.120 9.067 1.00 88.10 C -ATOM 16191 O CYS A2011 50.226 4.141 6.362 1.00 88.10 O -ATOM 16192 SG CYS A2011 48.720 2.184 10.579 1.00 88.10 S -ATOM 16193 N ASN A2012 50.209 1.939 5.929 1.00 85.74 N -ATOM 16194 CA ASN A2012 51.011 1.967 4.687 1.00 85.74 C -ATOM 16195 C ASN A2012 50.253 2.563 3.467 1.00 85.74 C -ATOM 16196 CB ASN A2012 51.514 0.547 4.363 1.00 85.74 C -ATOM 16197 O ASN A2012 50.423 2.145 2.315 1.00 85.74 O -ATOM 16198 CG ASN A2012 52.321 -0.167 5.435 1.00 85.74 C -ATOM 16199 ND2 ASN A2012 52.939 -1.265 5.068 1.00 85.74 N -ATOM 16200 OD1 ASN A2012 52.395 0.175 6.602 1.00 85.74 O -ATOM 16201 N ARG A2013 49.277 3.425 3.744 1.00 87.44 N -ATOM 16202 CA ARG A2013 48.403 4.138 2.803 1.00 87.44 C -ATOM 16203 C ARG A2013 48.022 5.521 3.340 1.00 87.44 C -ATOM 16204 CB ARG A2013 47.134 3.297 2.603 1.00 87.44 C -ATOM 16205 O ARG A2013 47.262 6.242 2.687 1.00 87.44 O -ATOM 16206 CG ARG A2013 46.398 3.559 1.287 1.00 87.44 C -ATOM 16207 CD ARG A2013 47.003 2.768 0.124 1.00 87.44 C -ATOM 16208 NE ARG A2013 45.932 2.381 -0.809 1.00 87.44 N -ATOM 16209 NH1 ARG A2013 46.388 0.137 -0.984 1.00 87.44 N -ATOM 16210 NH2 ARG A2013 44.500 0.976 -1.835 1.00 87.44 N -ATOM 16211 CZ ARG A2013 45.624 1.167 -1.208 1.00 87.44 C -ATOM 16212 N TYR A2014 48.475 5.850 4.549 1.00 89.38 N -ATOM 16213 CA TYR A2014 48.134 7.067 5.254 1.00 89.38 C -ATOM 16214 C TYR A2014 49.170 8.143 4.892 1.00 89.38 C -ATOM 16215 CB TYR A2014 48.072 6.789 6.755 1.00 89.38 C -ATOM 16216 O TYR A2014 50.364 7.902 5.062 1.00 89.38 O -ATOM 16217 CG TYR A2014 47.512 7.962 7.524 1.00 89.38 C -ATOM 16218 CD1 TYR A2014 48.384 8.832 8.202 1.00 89.38 C -ATOM 16219 CD2 TYR A2014 46.123 8.199 7.531 1.00 89.38 C -ATOM 16220 CE1 TYR A2014 47.864 9.927 8.914 1.00 89.38 C -ATOM 16221 CE2 TYR A2014 45.599 9.281 8.265 1.00 89.38 C -ATOM 16222 OH TYR A2014 45.976 11.187 9.669 1.00 89.38 O -ATOM 16223 CZ TYR A2014 46.472 10.144 8.959 1.00 89.38 C -ATOM 16224 N PRO A2015 48.765 9.304 4.350 1.00 87.58 N -ATOM 16225 CA PRO A2015 49.706 10.232 3.730 1.00 87.58 C -ATOM 16226 C PRO A2015 50.798 10.774 4.664 1.00 87.58 C -ATOM 16227 CB PRO A2015 48.849 11.352 3.139 1.00 87.58 C -ATOM 16228 O PRO A2015 50.558 11.670 5.474 1.00 87.58 O -ATOM 16229 CG PRO A2015 47.514 10.672 2.863 1.00 87.58 C -ATOM 16230 CD PRO A2015 47.400 9.646 3.980 1.00 87.58 C -ATOM 16231 N ASN A2016 52.027 10.297 4.462 1.00 86.77 N -ATOM 16232 CA ASN A2016 53.253 10.945 4.921 1.00 86.77 C -ATOM 16233 C ASN A2016 53.851 11.769 3.761 1.00 86.77 C -ATOM 16234 CB ASN A2016 54.203 9.870 5.474 1.00 86.77 C -ATOM 16235 O ASN A2016 54.237 11.214 2.726 1.00 86.77 O -ATOM 16236 CG ASN A2016 55.491 10.466 6.013 1.00 86.77 C -ATOM 16237 ND2 ASN A2016 56.482 9.633 6.212 1.00 86.77 N -ATOM 16238 OD1 ASN A2016 55.601 11.663 6.225 1.00 86.77 O -ATOM 16239 N ILE A2017 53.842 13.099 3.901 1.00 87.33 N -ATOM 16240 CA ILE A2017 54.213 14.065 2.855 1.00 87.33 C -ATOM 16241 C ILE A2017 55.064 15.177 3.477 1.00 87.33 C -ATOM 16242 CB ILE A2017 52.959 14.662 2.160 1.00 87.33 C -ATOM 16243 O ILE A2017 54.583 15.922 4.334 1.00 87.33 O -ATOM 16244 CG1 ILE A2017 52.070 13.580 1.497 1.00 87.33 C -ATOM 16245 CG2 ILE A2017 53.382 15.702 1.096 1.00 87.33 C -ATOM 16246 CD1 ILE A2017 50.663 14.074 1.134 1.00 87.33 C -ATOM 16247 N GLU A2018 56.296 15.340 2.993 1.00 89.07 N -ATOM 16248 CA GLU A2018 57.149 16.478 3.334 1.00 89.07 C -ATOM 16249 C GLU A2018 56.785 17.693 2.464 1.00 89.07 C -ATOM 16250 CB GLU A2018 58.642 16.104 3.226 1.00 89.07 C -ATOM 16251 O GLU A2018 56.663 17.593 1.237 1.00 89.07 O -ATOM 16252 CG GLU A2018 59.527 17.201 3.850 1.00 89.07 C -ATOM 16253 CD GLU A2018 61.041 16.923 3.799 1.00 89.07 C -ATOM 16254 OE1 GLU A2018 61.760 17.557 4.609 1.00 89.07 O -ATOM 16255 OE2 GLU A2018 61.491 16.174 2.904 1.00 89.07 O -ATOM 16256 N LEU A2019 56.621 18.855 3.105 1.00 90.33 N -ATOM 16257 CA LEU A2019 56.312 20.132 2.465 1.00 90.33 C -ATOM 16258 C LEU A2019 57.432 21.141 2.731 1.00 90.33 C -ATOM 16259 CB LEU A2019 54.926 20.609 2.946 1.00 90.33 C -ATOM 16260 O LEU A2019 57.725 21.494 3.873 1.00 90.33 O -ATOM 16261 CG LEU A2019 54.369 21.867 2.246 1.00 90.33 C -ATOM 16262 CD1 LEU A2019 52.865 21.982 2.493 1.00 90.33 C -ATOM 16263 CD2 LEU A2019 55.003 23.183 2.716 1.00 90.33 C -ATOM 16264 N SER A2020 58.008 21.677 1.655 1.00 91.93 N -ATOM 16265 CA SER A2020 58.901 22.842 1.703 1.00 91.93 C -ATOM 16266 C SER A2020 58.332 23.996 0.877 1.00 91.93 C -ATOM 16267 CB SER A2020 60.324 22.463 1.283 1.00 91.93 C -ATOM 16268 O SER A2020 57.635 23.781 -0.117 1.00 91.93 O -ATOM 16269 OG SER A2020 60.349 21.945 -0.030 1.00 91.93 O -ATOM 16270 N TYR A2021 58.593 25.239 1.290 1.00 92.56 N -ATOM 16271 CA TYR A2021 58.105 26.430 0.594 1.00 92.56 C -ATOM 16272 C TYR A2021 59.152 27.548 0.559 1.00 92.56 C -ATOM 16273 CB TYR A2021 56.773 26.910 1.199 1.00 92.56 C -ATOM 16274 O TYR A2021 59.938 27.718 1.491 1.00 92.56 O -ATOM 16275 CG TYR A2021 56.896 27.616 2.538 1.00 92.56 C -ATOM 16276 CD1 TYR A2021 56.927 26.872 3.734 1.00 92.56 C -ATOM 16277 CD2 TYR A2021 57.022 29.019 2.580 1.00 92.56 C -ATOM 16278 CE1 TYR A2021 57.117 27.525 4.968 1.00 92.56 C -ATOM 16279 CE2 TYR A2021 57.210 29.675 3.810 1.00 92.56 C -ATOM 16280 OH TYR A2021 57.465 29.569 6.189 1.00 92.56 O -ATOM 16281 CZ TYR A2021 57.265 28.929 5.006 1.00 92.56 C -ATOM 16282 N GLU A2022 59.130 28.341 -0.509 1.00 92.21 N -ATOM 16283 CA GLU A2022 59.952 29.540 -0.679 1.00 92.21 C -ATOM 16284 C GLU A2022 59.098 30.714 -1.188 1.00 92.21 C -ATOM 16285 CB GLU A2022 61.186 29.240 -1.562 1.00 92.21 C -ATOM 16286 O GLU A2022 58.192 30.533 -2.004 1.00 92.21 O -ATOM 16287 CG GLU A2022 60.863 28.781 -2.998 1.00 92.21 C -ATOM 16288 CD GLU A2022 62.070 28.204 -3.765 1.00 92.21 C -ATOM 16289 OE1 GLU A2022 61.850 27.275 -4.590 1.00 92.21 O -ATOM 16290 OE2 GLU A2022 63.204 28.679 -3.544 1.00 92.21 O -ATOM 16291 N VAL A2023 59.373 31.927 -0.694 1.00 89.73 N -ATOM 16292 CA VAL A2023 58.802 33.172 -1.235 1.00 89.73 C -ATOM 16293 C VAL A2023 59.824 33.744 -2.210 1.00 89.73 C -ATOM 16294 CB VAL A2023 58.445 34.200 -0.140 1.00 89.73 C -ATOM 16295 O VAL A2023 60.905 34.165 -1.794 1.00 89.73 O -ATOM 16296 CG1 VAL A2023 57.759 35.429 -0.753 1.00 89.73 C -ATOM 16297 CG2 VAL A2023 57.502 33.616 0.922 1.00 89.73 C -ATOM 16298 N VAL A2024 59.493 33.733 -3.498 1.00 89.25 N -ATOM 16299 CA VAL A2024 60.374 34.234 -4.559 1.00 89.25 C -ATOM 16300 C VAL A2024 60.536 35.747 -4.399 1.00 89.25 C -ATOM 16301 CB VAL A2024 59.833 33.867 -5.954 1.00 89.25 C -ATOM 16302 O VAL A2024 59.567 36.448 -4.111 1.00 89.25 O -ATOM 16303 CG1 VAL A2024 60.809 34.247 -7.072 1.00 89.25 C -ATOM 16304 CG2 VAL A2024 59.555 32.359 -6.085 1.00 89.25 C -ATOM 16305 N ASP A2025 61.768 36.237 -4.553 1.00 84.95 N -ATOM 16306 CA ASP A2025 62.127 37.662 -4.525 1.00 84.95 C -ATOM 16307 C ASP A2025 61.632 38.433 -3.283 1.00 84.95 C -ATOM 16308 CB ASP A2025 61.780 38.303 -5.882 1.00 84.95 C -ATOM 16309 O ASP A2025 61.374 39.639 -3.347 1.00 84.95 O -ATOM 16310 CG ASP A2025 62.507 37.618 -7.048 1.00 84.95 C -ATOM 16311 OD1 ASP A2025 63.587 37.029 -6.803 1.00 84.95 O -ATOM 16312 OD2 ASP A2025 61.960 37.656 -8.171 1.00 84.95 O -ATOM 16313 N LYS A2026 61.548 37.732 -2.137 1.00 82.23 N -ATOM 16314 CA LYS A2026 61.008 38.203 -0.847 1.00 82.23 C -ATOM 16315 C LYS A2026 61.418 39.632 -0.473 1.00 82.23 C -ATOM 16316 CB LYS A2026 61.442 37.219 0.256 1.00 82.23 C -ATOM 16317 O LYS A2026 60.576 40.419 -0.051 1.00 82.23 O -ATOM 16318 CG LYS A2026 60.802 37.567 1.608 1.00 82.23 C -ATOM 16319 CD LYS A2026 61.356 36.713 2.749 1.00 82.23 C -ATOM 16320 CE LYS A2026 60.745 37.254 4.043 1.00 82.23 C -ATOM 16321 NZ LYS A2026 61.310 36.598 5.240 1.00 82.23 N -ATOM 16322 N ASP A2027 62.696 39.967 -0.637 1.00 79.63 N -ATOM 16323 CA ASP A2027 63.262 41.251 -0.207 1.00 79.63 C -ATOM 16324 C ASP A2027 62.956 42.414 -1.175 1.00 79.63 C -ATOM 16325 CB ASP A2027 64.778 41.094 0.013 1.00 79.63 C -ATOM 16326 O ASP A2027 63.320 43.560 -0.905 1.00 79.63 O -ATOM 16327 CG ASP A2027 65.159 40.063 1.086 1.00 79.63 C -ATOM 16328 OD1 ASP A2027 64.319 39.764 1.967 1.00 79.63 O -ATOM 16329 OD2 ASP A2027 66.314 39.591 1.023 1.00 79.63 O -ATOM 16330 N SER A2028 62.291 42.151 -2.301 1.00 82.72 N -ATOM 16331 CA SER A2028 61.992 43.110 -3.382 1.00 82.72 C -ATOM 16332 C SER A2028 60.493 43.327 -3.627 1.00 82.72 C -ATOM 16333 CB SER A2028 62.730 42.741 -4.684 1.00 82.72 C -ATOM 16334 O SER A2028 60.126 44.092 -4.518 1.00 82.72 O -ATOM 16335 OG SER A2028 63.149 41.392 -4.725 1.00 82.72 O -ATOM 16336 N ILE A2029 59.623 42.714 -2.820 1.00 81.60 N -ATOM 16337 CA ILE A2029 58.166 42.844 -2.938 1.00 81.60 C -ATOM 16338 C ILE A2029 57.724 44.289 -2.646 1.00 81.60 C -ATOM 16339 CB ILE A2029 57.478 41.790 -2.038 1.00 81.60 C -ATOM 16340 O ILE A2029 58.060 44.865 -1.610 1.00 81.60 O -ATOM 16341 CG1 ILE A2029 57.747 40.379 -2.623 1.00 81.60 C -ATOM 16342 CG2 ILE A2029 55.963 42.041 -1.926 1.00 81.60 C -ATOM 16343 CD1 ILE A2029 57.420 39.226 -1.673 1.00 81.60 C -ATOM 16344 N ARG A2030 56.939 44.869 -3.562 1.00 83.89 N -ATOM 16345 CA ARG A2030 56.348 46.218 -3.473 1.00 83.89 C -ATOM 16346 C ARG A2030 54.824 46.137 -3.456 1.00 83.89 C -ATOM 16347 CB ARG A2030 56.792 47.092 -4.659 1.00 83.89 C -ATOM 16348 O ARG A2030 54.265 45.213 -4.038 1.00 83.89 O -ATOM 16349 CG ARG A2030 58.301 47.360 -4.702 1.00 83.89 C -ATOM 16350 CD ARG A2030 58.645 48.199 -5.939 1.00 83.89 C -ATOM 16351 NE ARG A2030 60.095 48.438 -6.038 1.00 83.89 N -ATOM 16352 NH1 ARG A2030 60.098 49.793 -7.908 1.00 83.89 N -ATOM 16353 NH2 ARG A2030 61.970 49.467 -6.789 1.00 83.89 N -ATOM 16354 CZ ARG A2030 60.703 49.219 -6.911 1.00 83.89 C -ATOM 16355 N SER A2031 54.162 47.117 -2.846 1.00 85.26 N -ATOM 16356 CA SER A2031 52.698 47.262 -2.837 1.00 85.26 C -ATOM 16357 C SER A2031 52.132 47.219 -4.262 1.00 85.26 C -ATOM 16358 CB SER A2031 52.342 48.585 -2.146 1.00 85.26 C -ATOM 16359 O SER A2031 52.586 47.966 -5.125 1.00 85.26 O -ATOM 16360 OG SER A2031 50.952 48.850 -2.163 1.00 85.26 O -ATOM 16361 N GLY A2032 51.151 46.348 -4.515 1.00 83.52 N -ATOM 16362 CA GLY A2032 50.588 46.099 -5.850 1.00 83.52 C -ATOM 16363 C GLY A2032 51.417 45.175 -6.759 1.00 83.52 C -ATOM 16364 O GLY A2032 50.933 44.776 -7.815 1.00 83.52 O -ATOM 16365 N GLY A2033 52.637 44.796 -6.366 1.00 85.31 N -ATOM 16366 CA GLY A2033 53.466 43.831 -7.091 1.00 85.31 C -ATOM 16367 C GLY A2033 53.033 42.373 -6.865 1.00 85.31 C -ATOM 16368 O GLY A2033 52.363 42.072 -5.873 1.00 85.31 O -ATOM 16369 N PRO A2034 53.413 41.439 -7.755 1.00 89.06 N -ATOM 16370 CA PRO A2034 53.112 40.022 -7.585 1.00 89.06 C -ATOM 16371 C PRO A2034 53.999 39.386 -6.505 1.00 89.06 C -ATOM 16372 CB PRO A2034 53.347 39.397 -8.964 1.00 89.06 C -ATOM 16373 O PRO A2034 55.224 39.454 -6.572 1.00 89.06 O -ATOM 16374 CG PRO A2034 54.447 40.275 -9.565 1.00 89.06 C -ATOM 16375 CD PRO A2034 54.143 41.663 -8.995 1.00 89.06 C -ATOM 16376 N VAL A2035 53.380 38.702 -5.545 1.00 90.14 N -ATOM 16377 CA VAL A2035 54.052 37.778 -4.624 1.00 90.14 C -ATOM 16378 C VAL A2035 53.910 36.368 -5.181 1.00 90.14 C -ATOM 16379 CB VAL A2035 53.475 37.850 -3.198 1.00 90.14 C -ATOM 16380 O VAL A2035 52.799 35.929 -5.482 1.00 90.14 O -ATOM 16381 CG1 VAL A2035 54.302 36.980 -2.239 1.00 90.14 C -ATOM 16382 CG2 VAL A2035 53.470 39.288 -2.672 1.00 90.14 C -ATOM 16383 N VAL A2036 55.023 35.645 -5.304 1.00 92.23 N -ATOM 16384 CA VAL A2036 55.033 34.243 -5.736 1.00 92.23 C -ATOM 16385 C VAL A2036 55.536 33.367 -4.596 1.00 92.23 C -ATOM 16386 CB VAL A2036 55.862 34.048 -7.019 1.00 92.23 C -ATOM 16387 O VAL A2036 56.648 33.547 -4.104 1.00 92.23 O -ATOM 16388 CG1 VAL A2036 55.921 32.569 -7.426 1.00 92.23 C -ATOM 16389 CG2 VAL A2036 55.274 34.840 -8.195 1.00 92.23 C -ATOM 16390 N VAL A2037 54.721 32.389 -4.208 1.00 92.96 N -ATOM 16391 CA VAL A2037 55.080 31.347 -3.244 1.00 92.96 C -ATOM 16392 C VAL A2037 55.171 30.025 -3.990 1.00 92.96 C -ATOM 16393 CB VAL A2037 54.090 31.282 -2.070 1.00 92.96 C -ATOM 16394 O VAL A2037 54.246 29.619 -4.699 1.00 92.96 O -ATOM 16395 CG1 VAL A2037 54.530 30.252 -1.021 1.00 92.96 C -ATOM 16396 CG2 VAL A2037 53.982 32.649 -1.381 1.00 92.96 C -ATOM 16397 N LEU A2038 56.311 29.360 -3.856 1.00 93.92 N -ATOM 16398 CA LEU A2038 56.616 28.120 -4.548 1.00 93.92 C -ATOM 16399 C LEU A2038 56.717 27.002 -3.512 1.00 93.92 C -ATOM 16400 CB LEU A2038 57.886 28.359 -5.377 1.00 93.92 C -ATOM 16401 O LEU A2038 57.563 27.046 -2.624 1.00 93.92 O -ATOM 16402 CG LEU A2038 58.233 27.276 -6.407 1.00 93.92 C -ATOM 16403 CD1 LEU A2038 57.150 27.110 -7.477 1.00 93.92 C -ATOM 16404 CD2 LEU A2038 59.512 27.696 -7.135 1.00 93.92 C -ATOM 16405 N VAL A2039 55.824 26.021 -3.617 1.00 93.29 N -ATOM 16406 CA VAL A2039 55.691 24.897 -2.683 1.00 93.29 C -ATOM 16407 C VAL A2039 56.162 23.622 -3.374 1.00 93.29 C -ATOM 16408 CB VAL A2039 54.244 24.777 -2.160 1.00 93.29 C -ATOM 16409 O VAL A2039 55.866 23.396 -4.551 1.00 93.29 O -ATOM 16410 CG1 VAL A2039 54.099 23.675 -1.105 1.00 93.29 C -ATOM 16411 CG2 VAL A2039 53.771 26.094 -1.528 1.00 93.29 C -ATOM 16412 N GLN A2040 56.911 22.789 -2.662 1.00 92.84 N -ATOM 16413 CA GLN A2040 57.419 21.506 -3.142 1.00 92.84 C -ATOM 16414 C GLN A2040 56.941 20.419 -2.174 1.00 92.84 C -ATOM 16415 CB GLN A2040 58.954 21.541 -3.325 1.00 92.84 C -ATOM 16416 O GLN A2040 57.051 20.586 -0.960 1.00 92.84 O -ATOM 16417 CG GLN A2040 59.465 22.879 -3.903 1.00 92.84 C -ATOM 16418 CD GLN A2040 60.922 22.875 -4.358 1.00 92.84 C -ATOM 16419 NE2 GLN A2040 61.607 24.000 -4.326 1.00 92.84 N -ATOM 16420 OE1 GLN A2040 61.440 21.939 -4.940 1.00 92.84 O -ATOM 16421 N LEU A2041 56.359 19.355 -2.727 1.00 91.24 N -ATOM 16422 CA LEU A2041 55.714 18.262 -1.999 1.00 91.24 C -ATOM 16423 C LEU A2041 56.364 16.941 -2.407 1.00 91.24 C -ATOM 16424 CB LEU A2041 54.208 18.232 -2.327 1.00 91.24 C -ATOM 16425 O LEU A2041 56.432 16.641 -3.604 1.00 91.24 O -ATOM 16426 CG LEU A2041 53.414 19.474 -1.887 1.00 91.24 C -ATOM 16427 CD1 LEU A2041 52.024 19.451 -2.526 1.00 91.24 C -ATOM 16428 CD2 LEU A2041 53.246 19.537 -0.373 1.00 91.24 C -ATOM 16429 N GLU A2042 56.794 16.149 -1.432 1.00 89.99 N -ATOM 16430 CA GLU A2042 57.436 14.850 -1.637 1.00 89.99 C -ATOM 16431 C GLU A2042 56.808 13.789 -0.724 1.00 89.99 C -ATOM 16432 CB GLU A2042 58.956 15.007 -1.442 1.00 89.99 C -ATOM 16433 O GLU A2042 56.589 14.033 0.458 1.00 89.99 O -ATOM 16434 CG GLU A2042 59.733 13.718 -1.764 1.00 89.99 C -ATOM 16435 CD GLU A2042 61.143 13.956 -2.332 1.00 89.99 C -ATOM 16436 OE1 GLU A2042 61.945 12.992 -2.365 1.00 89.99 O -ATOM 16437 OE2 GLU A2042 61.376 14.952 -3.066 1.00 89.99 O -ATOM 16438 N ARG A2043 56.478 12.618 -1.283 1.00 84.77 N -ATOM 16439 CA ARG A2043 55.970 11.453 -0.545 1.00 84.77 C -ATOM 16440 C ARG A2043 57.088 10.424 -0.404 1.00 84.77 C -ATOM 16441 CB ARG A2043 54.746 10.870 -1.277 1.00 84.77 C -ATOM 16442 O ARG A2043 57.689 10.047 -1.412 1.00 84.77 O -ATOM 16443 CG ARG A2043 54.087 9.714 -0.498 1.00 84.77 C -ATOM 16444 CD ARG A2043 52.998 8.984 -1.293 1.00 84.77 C -ATOM 16445 NE ARG A2043 51.904 9.898 -1.665 1.00 84.77 N -ATOM 16446 NH1 ARG A2043 50.056 8.692 -0.955 1.00 84.77 N -ATOM 16447 NH2 ARG A2043 49.835 10.773 -1.665 1.00 84.77 N -ATOM 16448 CZ ARG A2043 50.613 9.768 -1.425 1.00 84.77 C -ATOM 16449 N GLU A2044 57.318 9.938 0.814 1.00 77.57 N -ATOM 16450 CA GLU A2044 58.301 8.875 1.074 1.00 77.57 C -ATOM 16451 C GLU A2044 57.824 7.496 0.572 1.00 77.57 C -ATOM 16452 CB GLU A2044 58.634 8.815 2.576 1.00 77.57 C -ATOM 16453 O GLU A2044 58.616 6.715 0.046 1.00 77.57 O -ATOM 16454 CG GLU A2044 59.283 10.105 3.105 1.00 77.57 C -ATOM 16455 CD GLU A2044 59.895 9.890 4.498 1.00 77.57 C -ATOM 16456 OE1 GLU A2044 61.132 10.038 4.621 1.00 77.57 O -ATOM 16457 OE2 GLU A2044 59.126 9.532 5.419 1.00 77.57 O -ATOM 16458 N GLU A2045 56.523 7.203 0.688 1.00 68.31 N -ATOM 16459 CA GLU A2045 55.918 5.929 0.271 1.00 68.31 C -ATOM 16460 C GLU A2045 55.641 5.802 -1.243 1.00 68.31 C -ATOM 16461 CB GLU A2045 54.610 5.670 1.033 1.00 68.31 C -ATOM 16462 O GLU A2045 55.368 6.773 -1.957 1.00 68.31 O -ATOM 16463 CG GLU A2045 54.790 5.453 2.541 1.00 68.31 C -ATOM 16464 CD GLU A2045 53.546 4.762 3.121 1.00 68.31 C -ATOM 16465 OE1 GLU A2045 53.717 3.696 3.755 1.00 68.31 O -ATOM 16466 OE2 GLU A2045 52.427 5.260 2.854 1.00 68.31 O -ATOM 16467 N GLU A2046 55.620 4.557 -1.733 1.00 67.53 N -ATOM 16468 CA GLU A2046 55.243 4.219 -3.110 1.00 67.53 C -ATOM 16469 C GLU A2046 53.714 4.277 -3.316 1.00 67.53 C -ATOM 16470 CB GLU A2046 55.842 2.855 -3.499 1.00 67.53 C -ATOM 16471 O GLU A2046 52.937 3.667 -2.580 1.00 67.53 O -ATOM 16472 CG GLU A2046 55.624 2.539 -4.989 1.00 67.53 C -ATOM 16473 CD GLU A2046 56.409 1.315 -5.499 1.00 67.53 C -ATOM 16474 OE1 GLU A2046 56.612 1.254 -6.736 1.00 67.53 O -ATOM 16475 OE2 GLU A2046 56.797 0.451 -4.682 1.00 67.53 O -ATOM 16476 N VAL A2047 53.269 5.000 -4.353 1.00 67.22 N -ATOM 16477 CA VAL A2047 51.859 5.376 -4.596 1.00 67.22 C -ATOM 16478 C VAL A2047 50.990 4.169 -4.991 1.00 67.22 C -ATOM 16479 CB VAL A2047 51.765 6.499 -5.651 1.00 67.22 C -ATOM 16480 O VAL A2047 50.727 3.912 -6.168 1.00 67.22 O -ATOM 16481 CG1 VAL A2047 50.345 7.078 -5.741 1.00 67.22 C -ATOM 16482 CG2 VAL A2047 52.701 7.677 -5.352 1.00 67.22 C -ATOM 16483 N THR A2048 50.521 3.421 -3.992 1.00 66.92 N -ATOM 16484 CA THR A2048 49.984 2.063 -4.179 1.00 66.92 C -ATOM 16485 C THR A2048 48.463 1.982 -3.997 1.00 66.92 C -ATOM 16486 CB THR A2048 50.763 1.055 -3.316 1.00 66.92 C -ATOM 16487 O THR A2048 47.958 1.378 -3.054 1.00 66.92 O -ATOM 16488 CG2 THR A2048 50.422 -0.402 -3.650 1.00 66.92 C -ATOM 16489 OG1 THR A2048 52.135 1.183 -3.589 1.00 66.92 O -ATOM 16490 N GLY A2049 47.709 2.528 -4.956 1.00 75.89 N -ATOM 16491 CA GLY A2049 46.250 2.350 -5.069 1.00 75.89 C -ATOM 16492 C GLY A2049 45.385 3.401 -4.345 1.00 75.89 C -ATOM 16493 O GLY A2049 45.918 4.330 -3.751 1.00 75.89 O -ATOM 16494 N PRO A2050 44.042 3.273 -4.409 1.00 84.55 N -ATOM 16495 CA PRO A2050 43.095 4.297 -3.942 1.00 84.55 C -ATOM 16496 C PRO A2050 43.039 4.439 -2.414 1.00 84.55 C -ATOM 16497 CB PRO A2050 41.733 3.867 -4.505 1.00 84.55 C -ATOM 16498 O PRO A2050 43.492 3.549 -1.689 1.00 84.55 O -ATOM 16499 CG PRO A2050 41.856 2.347 -4.582 1.00 84.55 C -ATOM 16500 CD PRO A2050 43.313 2.160 -5.001 1.00 84.55 C -ATOM 16501 N VAL A2051 42.402 5.514 -1.943 1.00 87.93 N -ATOM 16502 CA VAL A2051 42.087 5.793 -0.528 1.00 87.93 C -ATOM 16503 C VAL A2051 41.422 4.583 0.143 1.00 87.93 C -ATOM 16504 CB VAL A2051 41.151 7.022 -0.445 1.00 87.93 C -ATOM 16505 O VAL A2051 40.563 3.928 -0.453 1.00 87.93 O -ATOM 16506 CG1 VAL A2051 40.633 7.320 0.969 1.00 87.93 C -ATOM 16507 CG2 VAL A2051 41.858 8.286 -0.955 1.00 87.93 C -ATOM 16508 N ILE A2052 41.788 4.295 1.397 1.00 91.01 N -ATOM 16509 CA ILE A2052 41.116 3.278 2.217 1.00 91.01 C -ATOM 16510 C ILE A2052 40.085 3.972 3.114 1.00 91.01 C -ATOM 16511 CB ILE A2052 42.135 2.399 2.980 1.00 91.01 C -ATOM 16512 O ILE A2052 40.422 4.577 4.126 1.00 91.01 O -ATOM 16513 CG1 ILE A2052 42.977 1.590 1.961 1.00 91.01 C -ATOM 16514 CG2 ILE A2052 41.415 1.422 3.933 1.00 91.01 C -ATOM 16515 CD1 ILE A2052 44.162 0.841 2.581 1.00 91.01 C -ATOM 16516 N ALA A2053 38.814 3.869 2.722 1.00 91.13 N -ATOM 16517 CA ALA A2053 37.666 4.429 3.433 1.00 91.13 C -ATOM 16518 C ALA A2053 36.499 3.416 3.409 1.00 91.13 C -ATOM 16519 CB ALA A2053 37.314 5.768 2.772 1.00 91.13 C -ATOM 16520 O ALA A2053 35.616 3.513 2.561 1.00 91.13 O -ATOM 16521 N PRO A2054 36.485 2.397 4.293 1.00 88.63 N -ATOM 16522 CA PRO A2054 35.570 1.250 4.189 1.00 88.63 C -ATOM 16523 C PRO A2054 34.091 1.570 4.474 1.00 88.63 C -ATOM 16524 CB PRO A2054 36.124 0.214 5.175 1.00 88.63 C -ATOM 16525 O PRO A2054 33.246 0.692 4.332 1.00 88.63 O -ATOM 16526 CG PRO A2054 36.807 1.072 6.238 1.00 88.63 C -ATOM 16527 CD PRO A2054 37.394 2.219 5.416 1.00 88.63 C -ATOM 16528 N LEU A2055 33.781 2.802 4.890 1.00 91.03 N -ATOM 16529 CA LEU A2055 32.420 3.300 5.120 1.00 91.03 C -ATOM 16530 C LEU A2055 31.939 4.250 4.007 1.00 91.03 C -ATOM 16531 CB LEU A2055 32.356 3.953 6.517 1.00 91.03 C -ATOM 16532 O LEU A2055 30.837 4.781 4.102 1.00 91.03 O -ATOM 16533 CG LEU A2055 32.605 2.973 7.681 1.00 91.03 C -ATOM 16534 CD1 LEU A2055 32.708 3.743 8.997 1.00 91.03 C -ATOM 16535 CD2 LEU A2055 31.485 1.942 7.830 1.00 91.03 C -ATOM 16536 N PHE A2056 32.743 4.474 2.963 1.00 91.48 N -ATOM 16537 CA PHE A2056 32.379 5.290 1.805 1.00 91.48 C -ATOM 16538 C PHE A2056 32.177 4.380 0.573 1.00 91.48 C -ATOM 16539 CB PHE A2056 33.454 6.369 1.604 1.00 91.48 C -ATOM 16540 O PHE A2056 33.033 3.534 0.309 1.00 91.48 O -ATOM 16541 CG PHE A2056 33.048 7.454 0.630 1.00 91.48 C -ATOM 16542 CD1 PHE A2056 33.594 7.484 -0.665 1.00 91.48 C -ATOM 16543 CD2 PHE A2056 32.097 8.420 1.011 1.00 91.48 C -ATOM 16544 CE1 PHE A2056 33.162 8.451 -1.590 1.00 91.48 C -ATOM 16545 CE2 PHE A2056 31.658 9.379 0.081 1.00 91.48 C -ATOM 16546 CZ PHE A2056 32.176 9.380 -1.225 1.00 91.48 C -ATOM 16547 N PRO A2057 31.067 4.500 -0.184 1.00 86.14 N -ATOM 16548 CA PRO A2057 30.689 3.493 -1.185 1.00 86.14 C -ATOM 16549 C PRO A2057 31.551 3.511 -2.460 1.00 86.14 C -ATOM 16550 CB PRO A2057 29.211 3.772 -1.489 1.00 86.14 C -ATOM 16551 O PRO A2057 31.648 2.502 -3.159 1.00 86.14 O -ATOM 16552 CG PRO A2057 29.052 5.263 -1.195 1.00 86.14 C -ATOM 16553 CD PRO A2057 29.996 5.474 -0.015 1.00 86.14 C -ATOM 16554 N GLN A2058 32.191 4.639 -2.782 1.00 82.66 N -ATOM 16555 CA GLN A2058 33.013 4.808 -3.987 1.00 82.66 C -ATOM 16556 C GLN A2058 34.516 4.721 -3.682 1.00 82.66 C -ATOM 16557 CB GLN A2058 32.685 6.149 -4.654 1.00 82.66 C -ATOM 16558 O GLN A2058 34.987 5.089 -2.608 1.00 82.66 O -ATOM 16559 CG GLN A2058 31.289 6.212 -5.299 1.00 82.66 C -ATOM 16560 CD GLN A2058 30.909 7.640 -5.691 1.00 82.66 C -ATOM 16561 NE2 GLN A2058 29.989 7.833 -6.607 1.00 82.66 N -ATOM 16562 OE1 GLN A2058 31.393 8.613 -5.143 1.00 82.66 O -ATOM 16563 N LYS A2059 35.314 4.297 -4.670 1.00 82.87 N -ATOM 16564 CA LYS A2059 36.784 4.307 -4.576 1.00 82.87 C -ATOM 16565 C LYS A2059 37.321 5.684 -4.967 1.00 82.87 C -ATOM 16566 CB LYS A2059 37.386 3.210 -5.468 1.00 82.87 C -ATOM 16567 O LYS A2059 37.242 6.047 -6.138 1.00 82.87 O -ATOM 16568 CG LYS A2059 37.023 1.807 -4.967 1.00 82.87 C -ATOM 16569 CD LYS A2059 37.496 0.731 -5.949 1.00 82.87 C -ATOM 16570 CE LYS A2059 36.994 -0.629 -5.454 1.00 82.87 C -ATOM 16571 NZ LYS A2059 37.144 -1.684 -6.485 1.00 82.87 N -ATOM 16572 N ARG A2060 37.904 6.416 -4.012 1.00 82.53 N -ATOM 16573 CA ARG A2060 38.512 7.737 -4.247 1.00 82.53 C -ATOM 16574 C ARG A2060 40.024 7.681 -4.482 1.00 82.53 C -ATOM 16575 CB ARG A2060 38.147 8.722 -3.120 1.00 82.53 C -ATOM 16576 O ARG A2060 40.730 6.822 -3.957 1.00 82.53 O -ATOM 16577 CG ARG A2060 36.644 9.069 -3.128 1.00 82.53 C -ATOM 16578 CD ARG A2060 36.296 10.360 -2.359 1.00 82.53 C -ATOM 16579 NE ARG A2060 37.042 11.551 -2.831 1.00 82.53 N -ATOM 16580 NH1 ARG A2060 36.245 11.694 -5.000 1.00 82.53 N -ATOM 16581 NH2 ARG A2060 37.858 13.035 -4.360 1.00 82.53 N -ATOM 16582 CZ ARG A2060 37.039 12.078 -4.045 1.00 82.53 C -ATOM 16583 N GLU A2061 40.501 8.643 -5.261 1.00 84.48 N -ATOM 16584 CA GLU A2061 41.911 9.035 -5.385 1.00 84.48 C -ATOM 16585 C GLU A2061 42.169 10.223 -4.443 1.00 84.48 C -ATOM 16586 CB GLU A2061 42.195 9.454 -6.839 1.00 84.48 C -ATOM 16587 O GLU A2061 41.245 10.989 -4.170 1.00 84.48 O -ATOM 16588 CG GLU A2061 42.024 8.334 -7.884 1.00 84.48 C -ATOM 16589 CD GLU A2061 43.271 7.470 -8.114 1.00 84.48 C -ATOM 16590 OE1 GLU A2061 43.353 6.858 -9.208 1.00 84.48 O -ATOM 16591 OE2 GLU A2061 44.213 7.492 -7.299 1.00 84.48 O -ATOM 16592 N GLU A2062 43.402 10.411 -3.971 1.00 87.40 N -ATOM 16593 CA GLU A2062 43.730 11.503 -3.043 1.00 87.40 C -ATOM 16594 C GLU A2062 43.727 12.890 -3.719 1.00 87.40 C -ATOM 16595 CB GLU A2062 45.106 11.275 -2.414 1.00 87.40 C -ATOM 16596 O GLU A2062 44.563 13.187 -4.585 1.00 87.40 O -ATOM 16597 CG GLU A2062 45.251 10.030 -1.529 1.00 87.40 C -ATOM 16598 CD GLU A2062 46.707 9.928 -1.059 1.00 87.40 C -ATOM 16599 OE1 GLU A2062 47.302 8.830 -1.108 1.00 87.40 O -ATOM 16600 OE2 GLU A2062 47.305 10.982 -0.747 1.00 87.40 O -ATOM 16601 N GLY A2063 42.819 13.766 -3.286 1.00 89.08 N -ATOM 16602 CA GLY A2063 42.828 15.191 -3.597 1.00 89.08 C -ATOM 16603 C GLY A2063 43.479 16.017 -2.487 1.00 89.08 C -ATOM 16604 O GLY A2063 43.318 15.733 -1.302 1.00 89.08 O -ATOM 16605 N TRP A2064 44.192 17.070 -2.885 1.00 92.45 N -ATOM 16606 CA TRP A2064 44.874 17.989 -1.974 1.00 92.45 C -ATOM 16607 C TRP A2064 44.640 19.444 -2.377 1.00 92.45 C -ATOM 16608 CB TRP A2064 46.373 17.669 -1.956 1.00 92.45 C -ATOM 16609 O TRP A2064 44.627 19.770 -3.570 1.00 92.45 O -ATOM 16610 CG TRP A2064 46.721 16.316 -1.420 1.00 92.45 C -ATOM 16611 CD1 TRP A2064 46.804 15.167 -2.135 1.00 92.45 C -ATOM 16612 CD2 TRP A2064 46.909 15.935 -0.023 1.00 92.45 C -ATOM 16613 CE2 TRP A2064 47.088 14.524 0.026 1.00 92.45 C -ATOM 16614 CE3 TRP A2064 46.903 16.622 1.211 1.00 92.45 C -ATOM 16615 NE1 TRP A2064 47.059 14.109 -1.282 1.00 92.45 N -ATOM 16616 CH2 TRP A2064 47.212 14.532 2.436 1.00 92.45 C -ATOM 16617 CZ2 TRP A2064 47.221 13.825 1.224 1.00 92.45 C -ATOM 16618 CZ3 TRP A2064 47.064 15.930 2.428 1.00 92.45 C -ATOM 16619 N TRP A2065 44.524 20.332 -1.391 1.00 94.37 N -ATOM 16620 CA TRP A2065 44.530 21.782 -1.582 1.00 94.37 C -ATOM 16621 C TRP A2065 45.747 22.412 -0.906 1.00 94.37 C -ATOM 16622 CB TRP A2065 43.245 22.417 -1.047 1.00 94.37 C -ATOM 16623 O TRP A2065 46.042 22.130 0.251 1.00 94.37 O -ATOM 16624 CG TRP A2065 41.967 22.013 -1.714 1.00 94.37 C -ATOM 16625 CD1 TRP A2065 41.408 22.619 -2.787 1.00 94.37 C -ATOM 16626 CD2 TRP A2065 41.010 21.000 -1.281 1.00 94.37 C -ATOM 16627 CE2 TRP A2065 39.860 21.083 -2.123 1.00 94.37 C -ATOM 16628 CE3 TRP A2065 40.963 20.072 -0.219 1.00 94.37 C -ATOM 16629 NE1 TRP A2065 40.163 22.073 -3.037 1.00 94.37 N -ATOM 16630 CH2 TRP A2065 38.687 19.413 -0.822 1.00 94.37 C -ATOM 16631 CZ2 TRP A2065 38.711 20.311 -1.904 1.00 94.37 C -ATOM 16632 CZ3 TRP A2065 39.811 19.300 0.016 1.00 94.37 C -ATOM 16633 N VAL A2066 46.414 23.316 -1.618 1.00 95.10 N -ATOM 16634 CA VAL A2066 47.377 24.271 -1.065 1.00 95.10 C -ATOM 16635 C VAL A2066 46.682 25.630 -1.016 1.00 95.10 C -ATOM 16636 CB VAL A2066 48.665 24.332 -1.910 1.00 95.10 C -ATOM 16637 O VAL A2066 46.173 26.086 -2.041 1.00 95.10 O -ATOM 16638 CG1 VAL A2066 49.708 25.209 -1.217 1.00 95.10 C -ATOM 16639 CG2 VAL A2066 49.319 22.962 -2.135 1.00 95.10 C -ATOM 16640 N VAL A2067 46.638 26.277 0.147 1.00 94.91 N -ATOM 16641 CA VAL A2067 45.913 27.544 0.364 1.00 94.91 C -ATOM 16642 C VAL A2067 46.831 28.557 1.035 1.00 94.91 C -ATOM 16643 CB VAL A2067 44.648 27.353 1.232 1.00 94.91 C -ATOM 16644 O VAL A2067 47.544 28.216 1.969 1.00 94.91 O -ATOM 16645 CG1 VAL A2067 43.730 28.579 1.155 1.00 94.91 C -ATOM 16646 CG2 VAL A2067 43.814 26.122 0.853 1.00 94.91 C -ATOM 16647 N ILE A2068 46.789 29.816 0.610 1.00 94.42 N -ATOM 16648 CA ILE A2068 47.407 30.943 1.318 1.00 94.42 C -ATOM 16649 C ILE A2068 46.284 31.844 1.821 1.00 94.42 C -ATOM 16650 CB ILE A2068 48.410 31.689 0.412 1.00 94.42 C -ATOM 16651 O ILE A2068 45.396 32.217 1.053 1.00 94.42 O -ATOM 16652 CG1 ILE A2068 49.580 30.749 0.042 1.00 94.42 C -ATOM 16653 CG2 ILE A2068 48.950 32.957 1.104 1.00 94.42 C -ATOM 16654 CD1 ILE A2068 50.477 31.286 -1.075 1.00 94.42 C -ATOM 16655 N GLY A2069 46.329 32.220 3.097 1.00 92.90 N -ATOM 16656 CA GLY A2069 45.359 33.136 3.690 1.00 92.90 C -ATOM 16657 C GLY A2069 45.914 33.937 4.863 1.00 92.90 C -ATOM 16658 O GLY A2069 46.935 33.586 5.457 1.00 92.90 O -ATOM 16659 N ASP A2070 45.217 35.014 5.217 1.00 91.46 N -ATOM 16660 CA ASP A2070 45.409 35.708 6.489 1.00 91.46 C -ATOM 16661 C ASP A2070 44.319 35.285 7.483 1.00 91.46 C -ATOM 16662 CB ASP A2070 45.484 37.229 6.309 1.00 91.46 C -ATOM 16663 O ASP A2070 43.149 35.673 7.390 1.00 91.46 O -ATOM 16664 CG ASP A2070 45.405 37.947 7.664 1.00 91.46 C -ATOM 16665 OD1 ASP A2070 45.903 37.407 8.679 1.00 91.46 O -ATOM 16666 OD2 ASP A2070 44.719 38.990 7.734 1.00 91.46 O -ATOM 16667 N ALA A2071 44.741 34.518 8.487 1.00 88.58 N -ATOM 16668 CA ALA A2071 43.897 34.049 9.577 1.00 88.58 C -ATOM 16669 C ALA A2071 43.320 35.182 10.453 1.00 88.58 C -ATOM 16670 CB ALA A2071 44.727 33.060 10.404 1.00 88.58 C -ATOM 16671 O ALA A2071 42.341 34.950 11.160 1.00 88.58 O -ATOM 16672 N LYS A2072 43.882 36.403 10.426 1.00 87.60 N -ATOM 16673 CA LYS A2072 43.360 37.549 11.195 1.00 87.60 C -ATOM 16674 C LYS A2072 42.185 38.236 10.503 1.00 87.60 C -ATOM 16675 CB LYS A2072 44.466 38.576 11.465 1.00 87.60 C -ATOM 16676 O LYS A2072 41.205 38.557 11.170 1.00 87.60 O -ATOM 16677 CG LYS A2072 45.568 38.036 12.382 1.00 87.60 C -ATOM 16678 CD LYS A2072 46.642 39.112 12.550 1.00 87.60 C -ATOM 16679 CE LYS A2072 47.736 38.627 13.502 1.00 87.60 C -ATOM 16680 NZ LYS A2072 48.851 39.603 13.556 1.00 87.60 N -ATOM 16681 N SER A2073 42.270 38.462 9.192 1.00 86.82 N -ATOM 16682 CA SER A2073 41.172 39.026 8.391 1.00 86.82 C -ATOM 16683 C SER A2073 40.153 37.986 7.919 1.00 86.82 C -ATOM 16684 CB SER A2073 41.707 39.825 7.199 1.00 86.82 C -ATOM 16685 O SER A2073 39.111 38.374 7.394 1.00 86.82 O -ATOM 16686 OG SER A2073 42.519 39.021 6.378 1.00 86.82 O -ATOM 16687 N ASN A2074 40.414 36.687 8.134 1.00 91.54 N -ATOM 16688 CA ASN A2074 39.624 35.571 7.596 1.00 91.54 C -ATOM 16689 C ASN A2074 39.614 35.540 6.049 1.00 91.54 C -ATOM 16690 CB ASN A2074 38.234 35.572 8.266 1.00 91.54 C -ATOM 16691 O ASN A2074 38.676 35.029 5.432 1.00 91.54 O -ATOM 16692 CG ASN A2074 37.404 34.347 7.947 1.00 91.54 C -ATOM 16693 ND2 ASN A2074 36.122 34.527 7.722 1.00 91.54 N -ATOM 16694 OD1 ASN A2074 37.883 33.225 7.935 1.00 91.54 O -ATOM 16695 N SER A2075 40.663 36.095 5.436 1.00 91.70 N -ATOM 16696 CA SER A2075 40.797 36.270 3.989 1.00 91.70 C -ATOM 16697 C SER A2075 41.584 35.122 3.360 1.00 91.70 C -ATOM 16698 CB SER A2075 41.470 37.609 3.691 1.00 91.70 C -ATOM 16699 O SER A2075 42.697 34.810 3.795 1.00 91.70 O -ATOM 16700 OG SER A2075 41.449 37.850 2.301 1.00 91.70 O -ATOM 16701 N LEU A2076 41.012 34.496 2.333 1.00 92.62 N -ATOM 16702 CA LEU A2076 41.685 33.536 1.462 1.00 92.62 C -ATOM 16703 C LEU A2076 42.281 34.302 0.276 1.00 92.62 C -ATOM 16704 CB LEU A2076 40.691 32.426 1.079 1.00 92.62 C -ATOM 16705 O LEU A2076 41.578 35.030 -0.416 1.00 92.62 O -ATOM 16706 CG LEU A2076 41.306 31.264 0.277 1.00 92.62 C -ATOM 16707 CD1 LEU A2076 40.486 29.995 0.522 1.00 92.62 C -ATOM 16708 CD2 LEU A2076 41.327 31.538 -1.228 1.00 92.62 C -ATOM 16709 N ILE A2077 43.590 34.152 0.078 1.00 91.39 N -ATOM 16710 CA ILE A2077 44.410 35.017 -0.782 1.00 91.39 C -ATOM 16711 C ILE A2077 44.823 34.297 -2.073 1.00 91.39 C -ATOM 16712 CB ILE A2077 45.630 35.506 0.037 1.00 91.39 C -ATOM 16713 O ILE A2077 44.887 34.913 -3.133 1.00 91.39 O -ATOM 16714 CG1 ILE A2077 45.176 36.369 1.239 1.00 91.39 C -ATOM 16715 CG2 ILE A2077 46.629 36.280 -0.835 1.00 91.39 C -ATOM 16716 CD1 ILE A2077 46.304 36.691 2.222 1.00 91.39 C -ATOM 16717 N SER A2078 45.113 32.996 -1.996 1.00 92.35 N -ATOM 16718 CA SER A2078 45.433 32.157 -3.157 1.00 92.35 C -ATOM 16719 C SER A2078 45.116 30.692 -2.845 1.00 92.35 C -ATOM 16720 CB SER A2078 46.912 32.328 -3.535 1.00 92.35 C -ATOM 16721 O SER A2078 45.218 30.272 -1.692 1.00 92.35 O -ATOM 16722 OG SER A2078 47.153 31.922 -4.868 1.00 92.35 O -ATOM 16723 N ILE A2079 44.737 29.902 -3.850 1.00 93.87 N -ATOM 16724 CA ILE A2079 44.417 28.475 -3.699 1.00 93.87 C -ATOM 16725 C ILE A2079 44.856 27.676 -4.930 1.00 93.87 C -ATOM 16726 CB ILE A2079 42.920 28.266 -3.346 1.00 93.87 C -ATOM 16727 O ILE A2079 44.767 28.141 -6.068 1.00 93.87 O -ATOM 16728 CG1 ILE A2079 42.595 26.775 -3.093 1.00 93.87 C -ATOM 16729 CG2 ILE A2079 41.978 28.865 -4.407 1.00 93.87 C -ATOM 16730 CD1 ILE A2079 41.258 26.543 -2.375 1.00 93.87 C -ATOM 16731 N LYS A2080 45.320 26.444 -4.708 1.00 91.99 N -ATOM 16732 CA LYS A2080 45.610 25.467 -5.760 1.00 91.99 C -ATOM 16733 C LYS A2080 45.167 24.073 -5.338 1.00 91.99 C -ATOM 16734 CB LYS A2080 47.116 25.488 -6.094 1.00 91.99 C -ATOM 16735 O LYS A2080 45.600 23.577 -4.305 1.00 91.99 O -ATOM 16736 CG LYS A2080 47.380 25.369 -7.602 1.00 91.99 C -ATOM 16737 CD LYS A2080 47.040 26.690 -8.304 1.00 91.99 C -ATOM 16738 CE LYS A2080 47.438 26.676 -9.779 1.00 91.99 C -ATOM 16739 NZ LYS A2080 47.255 28.032 -10.355 1.00 91.99 N -ATOM 16740 N ARG A2081 44.355 23.418 -6.167 1.00 89.79 N -ATOM 16741 CA ARG A2081 44.024 21.996 -6.021 1.00 89.79 C -ATOM 16742 C ARG A2081 44.984 21.140 -6.852 1.00 89.79 C -ATOM 16743 CB ARG A2081 42.546 21.781 -6.377 1.00 89.79 C -ATOM 16744 O ARG A2081 45.309 21.510 -7.980 1.00 89.79 O -ATOM 16745 CG ARG A2081 42.076 20.381 -5.975 1.00 89.79 C -ATOM 16746 CD ARG A2081 40.590 20.191 -6.277 1.00 89.79 C -ATOM 16747 NE ARG A2081 40.191 18.819 -5.942 1.00 89.79 N -ATOM 16748 NH1 ARG A2081 38.013 18.890 -6.702 1.00 89.79 N -ATOM 16749 NH2 ARG A2081 38.817 17.031 -5.805 1.00 89.79 N -ATOM 16750 CZ ARG A2081 39.019 18.264 -6.159 1.00 89.79 C -ATOM 16751 N LEU A2082 45.412 19.999 -6.319 1.00 88.50 N -ATOM 16752 CA LEU A2082 46.228 19.002 -7.016 1.00 88.50 C -ATOM 16753 C LEU A2082 45.839 17.566 -6.626 1.00 88.50 C -ATOM 16754 CB LEU A2082 47.739 19.273 -6.801 1.00 88.50 C -ATOM 16755 O LEU A2082 45.136 17.336 -5.646 1.00 88.50 O -ATOM 16756 CG LEU A2082 48.296 18.951 -5.395 1.00 88.50 C -ATOM 16757 CD1 LEU A2082 49.775 18.571 -5.482 1.00 88.50 C -ATOM 16758 CD2 LEU A2082 48.174 20.130 -4.430 1.00 88.50 C -ATOM 16759 N THR A2083 46.355 16.599 -7.381 1.00 84.35 N -ATOM 16760 CA THR A2083 46.443 15.185 -6.985 1.00 84.35 C -ATOM 16761 C THR A2083 47.922 14.833 -6.876 1.00 84.35 C -ATOM 16762 CB THR A2083 45.764 14.258 -8.007 1.00 84.35 C -ATOM 16763 O THR A2083 48.642 14.938 -7.875 1.00 84.35 O -ATOM 16764 CG2 THR A2083 44.255 14.479 -8.082 1.00 84.35 C -ATOM 16765 OG1 THR A2083 46.299 14.478 -9.300 1.00 84.35 O -ATOM 16766 N LEU A2084 48.397 14.456 -5.690 1.00 80.97 N -ATOM 16767 CA LEU A2084 49.805 14.122 -5.476 1.00 80.97 C -ATOM 16768 C LEU A2084 50.072 12.668 -5.896 1.00 80.97 C -ATOM 16769 CB LEU A2084 50.179 14.420 -4.010 1.00 80.97 C -ATOM 16770 O LEU A2084 49.306 11.771 -5.562 1.00 80.97 O -ATOM 16771 CG LEU A2084 51.661 14.183 -3.655 1.00 80.97 C -ATOM 16772 CD1 LEU A2084 52.627 15.060 -4.455 1.00 80.97 C -ATOM 16773 CD2 LEU A2084 51.892 14.459 -2.176 1.00 80.97 C -ATOM 16774 N GLN A2085 51.165 12.442 -6.627 1.00 78.61 N -ATOM 16775 CA GLN A2085 51.742 11.108 -6.813 1.00 78.61 C -ATOM 16776 C GLN A2085 52.963 10.983 -5.891 1.00 78.61 C -ATOM 16777 CB GLN A2085 51.988 10.805 -8.305 1.00 78.61 C -ATOM 16778 O GLN A2085 52.801 11.022 -4.675 1.00 78.61 O -ATOM 16779 CG GLN A2085 50.662 10.680 -9.072 1.00 78.61 C -ATOM 16780 CD GLN A2085 50.827 10.324 -10.548 1.00 78.61 C -ATOM 16781 NE2 GLN A2085 49.738 10.154 -11.265 1.00 78.61 N -ATOM 16782 OE1 GLN A2085 51.905 10.204 -11.105 1.00 78.61 O -ATOM 16783 N GLN A2086 54.174 10.864 -6.439 1.00 82.32 N -ATOM 16784 CA GLN A2086 55.392 10.773 -5.627 1.00 82.32 C -ATOM 16785 C GLN A2086 55.988 12.152 -5.302 1.00 82.32 C -ATOM 16786 CB GLN A2086 56.384 9.859 -6.353 1.00 82.32 C -ATOM 16787 O GLN A2086 56.435 12.383 -4.185 1.00 82.32 O -ATOM 16788 CG GLN A2086 57.503 9.385 -5.417 1.00 82.32 C -ATOM 16789 CD GLN A2086 58.387 8.335 -6.079 1.00 82.32 C -ATOM 16790 NE2 GLN A2086 58.934 7.417 -5.315 1.00 82.32 N -ATOM 16791 OE1 GLN A2086 58.596 8.324 -7.285 1.00 82.32 O -ATOM 16792 N LYS A2087 55.974 13.086 -6.266 1.00 87.79 N -ATOM 16793 CA LYS A2087 56.461 14.467 -6.096 1.00 87.79 C -ATOM 16794 C LYS A2087 55.569 15.459 -6.839 1.00 87.79 C -ATOM 16795 CB LYS A2087 57.926 14.609 -6.561 1.00 87.79 C -ATOM 16796 O LYS A2087 55.060 15.137 -7.913 1.00 87.79 O -ATOM 16797 CG LYS A2087 58.877 13.617 -5.872 1.00 87.79 C -ATOM 16798 CD LYS A2087 60.357 13.939 -6.105 1.00 87.79 C -ATOM 16799 CE LYS A2087 61.193 12.844 -5.430 1.00 87.79 C -ATOM 16800 NZ LYS A2087 62.469 13.368 -4.898 1.00 87.79 N -ATOM 16801 N ALA A2088 55.422 16.673 -6.312 1.00 88.05 N -ATOM 16802 CA ALA A2088 54.773 17.791 -6.997 1.00 88.05 C -ATOM 16803 C ALA A2088 55.463 19.127 -6.682 1.00 88.05 C -ATOM 16804 CB ALA A2088 53.283 17.835 -6.630 1.00 88.05 C -ATOM 16805 O ALA A2088 55.994 19.330 -5.593 1.00 88.05 O -ATOM 16806 N LYS A2089 55.417 20.067 -7.633 1.00 90.84 N -ATOM 16807 CA LYS A2089 55.881 21.448 -7.451 1.00 90.84 C -ATOM 16808 C LYS A2089 54.757 22.405 -7.836 1.00 90.84 C -ATOM 16809 CB LYS A2089 57.200 21.660 -8.217 1.00 90.84 C -ATOM 16810 O LYS A2089 54.281 22.378 -8.969 1.00 90.84 O -ATOM 16811 CG LYS A2089 57.815 23.040 -7.932 1.00 90.84 C -ATOM 16812 CD LYS A2089 59.340 23.060 -8.145 1.00 90.84 C -ATOM 16813 CE LYS A2089 59.867 24.448 -7.756 1.00 90.84 C -ATOM 16814 NZ LYS A2089 61.279 24.457 -7.290 1.00 90.84 N -ATOM 16815 N VAL A2090 54.308 23.207 -6.878 1.00 91.34 N -ATOM 16816 CA VAL A2090 53.089 24.019 -6.954 1.00 91.34 C -ATOM 16817 C VAL A2090 53.465 25.493 -6.846 1.00 91.34 C -ATOM 16818 CB VAL A2090 52.087 23.623 -5.845 1.00 91.34 C -ATOM 16819 O VAL A2090 54.065 25.914 -5.861 1.00 91.34 O -ATOM 16820 CG1 VAL A2090 50.739 24.319 -6.060 1.00 91.34 C -ATOM 16821 CG2 VAL A2090 51.820 22.110 -5.806 1.00 91.34 C -ATOM 16822 N LYS A2091 53.104 26.291 -7.854 1.00 92.67 N -ATOM 16823 CA LYS A2091 53.199 27.755 -7.799 1.00 92.67 C -ATOM 16824 C LYS A2091 51.856 28.327 -7.343 1.00 92.67 C -ATOM 16825 CB LYS A2091 53.618 28.319 -9.170 1.00 92.67 C -ATOM 16826 O LYS A2091 50.827 28.010 -7.948 1.00 92.67 O -ATOM 16827 CG LYS A2091 53.952 29.821 -9.095 1.00 92.67 C -ATOM 16828 CD LYS A2091 53.816 30.526 -10.452 1.00 92.67 C -ATOM 16829 CE LYS A2091 54.106 32.023 -10.275 1.00 92.67 C -ATOM 16830 NZ LYS A2091 53.500 32.851 -11.343 1.00 92.67 N -ATOM 16831 N LEU A2092 51.893 29.190 -6.334 1.00 91.37 N -ATOM 16832 CA LEU A2092 50.800 30.077 -5.954 1.00 91.37 C -ATOM 16833 C LEU A2092 51.261 31.529 -6.102 1.00 91.37 C -ATOM 16834 CB LEU A2092 50.308 29.783 -4.525 1.00 91.37 C -ATOM 16835 O LEU A2092 52.412 31.866 -5.821 1.00 91.37 O -ATOM 16836 CG LEU A2092 49.722 28.369 -4.351 1.00 91.37 C -ATOM 16837 CD1 LEU A2092 50.764 27.379 -3.822 1.00 91.37 C -ATOM 16838 CD2 LEU A2092 48.550 28.378 -3.369 1.00 91.37 C -ATOM 16839 N ASP A2093 50.361 32.381 -6.562 1.00 90.70 N -ATOM 16840 CA ASP A2093 50.582 33.801 -6.785 1.00 90.70 C -ATOM 16841 C ASP A2093 49.424 34.636 -6.225 1.00 90.70 C -ATOM 16842 CB ASP A2093 50.911 34.130 -8.263 1.00 90.70 C -ATOM 16843 O ASP A2093 48.279 34.179 -6.167 1.00 90.70 O -ATOM 16844 CG ASP A2093 50.437 33.183 -9.388 1.00 90.70 C -ATOM 16845 OD1 ASP A2093 49.571 32.299 -9.202 1.00 90.70 O -ATOM 16846 OD2 ASP A2093 51.052 33.290 -10.478 1.00 90.70 O -ATOM 16847 N PHE A2094 49.750 35.847 -5.767 1.00 90.12 N -ATOM 16848 CA PHE A2094 48.802 36.854 -5.284 1.00 90.12 C -ATOM 16849 C PHE A2094 49.391 38.271 -5.383 1.00 90.12 C -ATOM 16850 CB PHE A2094 48.363 36.526 -3.849 1.00 90.12 C -ATOM 16851 O PHE A2094 50.582 38.441 -5.638 1.00 90.12 O -ATOM 16852 CG PHE A2094 49.434 36.561 -2.769 1.00 90.12 C -ATOM 16853 CD1 PHE A2094 50.203 35.414 -2.494 1.00 90.12 C -ATOM 16854 CD2 PHE A2094 49.588 37.707 -1.965 1.00 90.12 C -ATOM 16855 CE1 PHE A2094 51.106 35.410 -1.415 1.00 90.12 C -ATOM 16856 CE2 PHE A2094 50.492 37.705 -0.888 1.00 90.12 C -ATOM 16857 CZ PHE A2094 51.244 36.552 -0.606 1.00 90.12 C -ATOM 16858 N VAL A2095 48.564 39.301 -5.191 1.00 89.83 N -ATOM 16859 CA VAL A2095 48.990 40.712 -5.226 1.00 89.83 C -ATOM 16860 C VAL A2095 49.388 41.180 -3.825 1.00 89.83 C -ATOM 16861 CB VAL A2095 47.890 41.611 -5.825 1.00 89.83 C -ATOM 16862 O VAL A2095 48.649 40.968 -2.864 1.00 89.83 O -ATOM 16863 CG1 VAL A2095 48.337 43.074 -5.918 1.00 89.83 C -ATOM 16864 CG2 VAL A2095 47.514 41.156 -7.243 1.00 89.83 C -ATOM 16865 N ALA A2096 50.540 41.839 -3.702 1.00 85.42 N -ATOM 16866 CA ALA A2096 50.991 42.422 -2.446 1.00 85.42 C -ATOM 16867 C ALA A2096 50.047 43.558 -1.985 1.00 85.42 C -ATOM 16868 CB ALA A2096 52.417 42.941 -2.631 1.00 85.42 C -ATOM 16869 O ALA A2096 49.748 44.453 -2.783 1.00 85.42 O -ATOM 16870 N PRO A2097 49.592 43.563 -0.717 1.00 84.97 N -ATOM 16871 CA PRO A2097 48.739 44.619 -0.160 1.00 84.97 C -ATOM 16872 C PRO A2097 49.515 45.934 0.063 1.00 84.97 C -ATOM 16873 CB PRO A2097 48.201 44.010 1.144 1.00 84.97 C -ATOM 16874 O PRO A2097 50.635 46.101 -0.407 1.00 84.97 O -ATOM 16875 CG PRO A2097 49.374 43.155 1.606 1.00 84.97 C -ATOM 16876 CD PRO A2097 49.863 42.552 0.296 1.00 84.97 C -ATOM 16877 N ALA A2098 48.922 46.878 0.800 1.00 84.65 N -ATOM 16878 CA ALA A2098 49.593 48.107 1.234 1.00 84.65 C -ATOM 16879 C ALA A2098 50.887 47.836 2.034 1.00 84.65 C -ATOM 16880 CB ALA A2098 48.594 48.938 2.049 1.00 84.65 C -ATOM 16881 O ALA A2098 51.103 46.740 2.551 1.00 84.65 O -ATOM 16882 N THR A2099 51.736 48.854 2.172 1.00 83.96 N -ATOM 16883 CA THR A2099 53.070 48.754 2.785 1.00 83.96 C -ATOM 16884 C THR A2099 53.080 48.217 4.223 1.00 83.96 C -ATOM 16885 CB THR A2099 53.785 50.115 2.739 1.00 83.96 C -ATOM 16886 O THR A2099 52.168 48.469 5.013 1.00 83.96 O -ATOM 16887 CG2 THR A2099 54.093 50.520 1.306 1.00 83.96 C -ATOM 16888 OG1 THR A2099 52.981 51.153 3.248 1.00 83.96 O -ATOM 16889 N GLY A2100 54.143 47.484 4.576 1.00 83.05 N -ATOM 16890 CA GLY A2100 54.387 46.953 5.923 1.00 83.05 C -ATOM 16891 C GLY A2100 54.631 45.439 5.985 1.00 83.05 C -ATOM 16892 O GLY A2100 54.663 44.753 4.966 1.00 83.05 O -ATOM 16893 N ALA A2101 54.805 44.926 7.206 1.00 83.74 N -ATOM 16894 CA ALA A2101 55.073 43.515 7.485 1.00 83.74 C -ATOM 16895 C ALA A2101 53.769 42.699 7.576 1.00 83.74 C -ATOM 16896 CB ALA A2101 55.900 43.424 8.775 1.00 83.74 C -ATOM 16897 O ALA A2101 53.087 42.691 8.610 1.00 83.74 O -ATOM 16898 N HIS A2102 53.424 41.988 6.503 1.00 86.18 N -ATOM 16899 CA HIS A2102 52.235 41.135 6.437 1.00 86.18 C -ATOM 16900 C HIS A2102 52.560 39.700 6.832 1.00 86.18 C -ATOM 16901 CB HIS A2102 51.576 41.229 5.062 1.00 86.18 C -ATOM 16902 O HIS A2102 53.645 39.192 6.564 1.00 86.18 O -ATOM 16903 CG HIS A2102 50.994 42.598 4.852 1.00 86.18 C -ATOM 16904 CD2 HIS A2102 51.665 43.662 4.335 1.00 86.18 C -ATOM 16905 ND1 HIS A2102 49.725 43.011 5.265 1.00 86.18 N -ATOM 16906 CE1 HIS A2102 49.660 44.318 4.965 1.00 86.18 C -ATOM 16907 NE2 HIS A2102 50.812 44.733 4.414 1.00 86.18 N -ATOM 16908 N ASN A2103 51.615 39.042 7.501 1.00 89.92 N -ATOM 16909 CA ASN A2103 51.796 37.694 8.028 1.00 89.92 C -ATOM 16910 C ASN A2103 50.684 36.798 7.494 1.00 89.92 C -ATOM 16911 CB ASN A2103 51.831 37.732 9.563 1.00 89.92 C -ATOM 16912 O ASN A2103 49.508 37.096 7.688 1.00 89.92 O -ATOM 16913 CG ASN A2103 53.006 38.537 10.085 1.00 89.92 C -ATOM 16914 ND2 ASN A2103 52.834 39.812 10.347 1.00 89.92 N -ATOM 16915 OD1 ASN A2103 54.105 38.039 10.247 1.00 89.92 O -ATOM 16916 N TYR A2104 51.073 35.707 6.848 1.00 92.32 N -ATOM 16917 CA TYR A2104 50.186 34.782 6.158 1.00 92.32 C -ATOM 16918 C TYR A2104 50.369 33.367 6.703 1.00 92.32 C -ATOM 16919 CB TYR A2104 50.475 34.838 4.653 1.00 92.32 C -ATOM 16920 O TYR A2104 51.386 33.039 7.317 1.00 92.32 O -ATOM 16921 CG TYR A2104 50.360 36.217 4.030 1.00 92.32 C -ATOM 16922 CD1 TYR A2104 49.143 36.922 4.106 1.00 92.32 C -ATOM 16923 CD2 TYR A2104 51.469 36.795 3.381 1.00 92.32 C -ATOM 16924 CE1 TYR A2104 49.027 38.195 3.520 1.00 92.32 C -ATOM 16925 CE2 TYR A2104 51.353 38.062 2.780 1.00 92.32 C -ATOM 16926 OH TYR A2104 50.014 39.965 2.239 1.00 92.32 O -ATOM 16927 CZ TYR A2104 50.127 38.754 2.836 1.00 92.32 C -ATOM 16928 N THR A2105 49.376 32.517 6.471 1.00 94.95 N -ATOM 16929 CA THR A2105 49.460 31.079 6.733 1.00 94.95 C -ATOM 16930 C THR A2105 49.259 30.332 5.422 1.00 94.95 C -ATOM 16931 CB THR A2105 48.466 30.646 7.819 1.00 94.95 C -ATOM 16932 O THR A2105 48.308 30.594 4.685 1.00 94.95 O -ATOM 16933 CG2 THR A2105 48.679 29.203 8.273 1.00 94.95 C -ATOM 16934 OG1 THR A2105 48.639 31.479 8.948 1.00 94.95 O -ATOM 16935 N LEU A2106 50.199 29.439 5.128 1.00 94.46 N -ATOM 16936 CA LEU A2106 50.114 28.420 4.097 1.00 94.46 C -ATOM 16937 C LEU A2106 49.476 27.178 4.732 1.00 94.46 C -ATOM 16938 CB LEU A2106 51.541 28.155 3.581 1.00 94.46 C -ATOM 16939 O LEU A2106 49.992 26.671 5.725 1.00 94.46 O -ATOM 16940 CG LEU A2106 51.660 27.053 2.516 1.00 94.46 C -ATOM 16941 CD1 LEU A2106 51.050 27.502 1.189 1.00 94.46 C -ATOM 16942 CD2 LEU A2106 53.134 26.733 2.266 1.00 94.46 C -ATOM 16943 N TYR A2107 48.372 26.710 4.166 1.00 95.07 N -ATOM 16944 CA TYR A2107 47.672 25.493 4.564 1.00 95.07 C -ATOM 16945 C TYR A2107 47.852 24.427 3.485 1.00 95.07 C -ATOM 16946 CB TYR A2107 46.176 25.760 4.782 1.00 95.07 C -ATOM 16947 O TYR A2107 47.805 24.738 2.290 1.00 95.07 O -ATOM 16948 CG TYR A2107 45.842 26.835 5.798 1.00 95.07 C -ATOM 16949 CD1 TYR A2107 45.485 26.458 7.104 1.00 95.07 C -ATOM 16950 CD2 TYR A2107 45.869 28.200 5.441 1.00 95.07 C -ATOM 16951 CE1 TYR A2107 45.183 27.438 8.064 1.00 95.07 C -ATOM 16952 CE2 TYR A2107 45.567 29.186 6.401 1.00 95.07 C -ATOM 16953 OH TYR A2107 44.985 29.734 8.674 1.00 95.07 O -ATOM 16954 CZ TYR A2107 45.237 28.802 7.720 1.00 95.07 C -ATOM 16955 N PHE A2108 47.997 23.176 3.903 1.00 94.45 N -ATOM 16956 CA PHE A2108 47.947 22.004 3.039 1.00 94.45 C -ATOM 16957 C PHE A2108 46.890 21.048 3.591 1.00 94.45 C -ATOM 16958 CB PHE A2108 49.346 21.386 2.968 1.00 94.45 C -ATOM 16959 O PHE A2108 47.027 20.594 4.723 1.00 94.45 O -ATOM 16960 CG PHE A2108 49.477 20.180 2.060 1.00 94.45 C -ATOM 16961 CD1 PHE A2108 49.961 18.961 2.569 1.00 94.45 C -ATOM 16962 CD2 PHE A2108 49.147 20.284 0.696 1.00 94.45 C -ATOM 16963 CE1 PHE A2108 50.118 17.855 1.718 1.00 94.45 C -ATOM 16964 CE2 PHE A2108 49.319 19.182 -0.159 1.00 94.45 C -ATOM 16965 CZ PHE A2108 49.801 17.965 0.353 1.00 94.45 C -ATOM 16966 N MET A2109 45.821 20.816 2.823 1.00 94.42 N -ATOM 16967 CA MET A2109 44.599 20.143 3.281 1.00 94.42 C -ATOM 16968 C MET A2109 44.266 18.923 2.412 1.00 94.42 C -ATOM 16969 CB MET A2109 43.403 21.115 3.263 1.00 94.42 C -ATOM 16970 O MET A2109 44.301 19.026 1.180 1.00 94.42 O -ATOM 16971 CG MET A2109 43.586 22.415 4.063 1.00 94.42 C -ATOM 16972 SD MET A2109 43.764 22.277 5.861 1.00 94.42 S -ATOM 16973 CE MET A2109 42.169 21.538 6.326 1.00 94.42 C -ATOM 16974 N SER A2110 43.887 17.801 3.027 1.00 93.16 N -ATOM 16975 CA SER A2110 43.389 16.595 2.339 1.00 93.16 C -ATOM 16976 C SER A2110 41.898 16.694 1.985 1.00 93.16 C -ATOM 16977 CB SER A2110 43.609 15.366 3.231 1.00 93.16 C -ATOM 16978 O SER A2110 41.139 17.351 2.698 1.00 93.16 O -ATOM 16979 OG SER A2110 43.440 14.171 2.480 1.00 93.16 O -ATOM 16980 N ASP A2111 41.444 15.988 0.939 1.00 91.72 N -ATOM 16981 CA ASP A2111 40.014 15.732 0.675 1.00 91.72 C -ATOM 16982 C ASP A2111 39.497 14.383 1.212 1.00 91.72 C -ATOM 16983 CB ASP A2111 39.659 15.988 -0.810 1.00 91.72 C -ATOM 16984 O ASP A2111 38.306 14.095 1.075 1.00 91.72 O -ATOM 16985 CG ASP A2111 39.799 14.820 -1.800 1.00 91.72 C -ATOM 16986 OD1 ASP A2111 40.552 13.855 -1.557 1.00 91.72 O -ATOM 16987 OD2 ASP A2111 39.167 14.913 -2.887 1.00 91.72 O -ATOM 16988 N ALA A2112 40.371 13.569 1.824 1.00 92.19 N -ATOM 16989 CA ALA A2112 40.111 12.147 2.066 1.00 92.19 C -ATOM 16990 C ALA A2112 40.485 11.611 3.462 1.00 92.19 C -ATOM 16991 CB ALA A2112 40.870 11.368 0.988 1.00 92.19 C -ATOM 16992 O ALA A2112 39.821 10.687 3.937 1.00 92.19 O -ATOM 16993 N TYR A2113 41.519 12.144 4.121 1.00 92.80 N -ATOM 16994 CA TYR A2113 41.991 11.667 5.431 1.00 92.80 C -ATOM 16995 C TYR A2113 42.001 12.797 6.468 1.00 92.80 C -ATOM 16996 CB TYR A2113 43.383 11.032 5.300 1.00 92.80 C -ATOM 16997 O TYR A2113 42.413 13.913 6.167 1.00 92.80 O -ATOM 16998 CG TYR A2113 43.461 9.746 4.489 1.00 92.80 C -ATOM 16999 CD1 TYR A2113 42.953 8.540 5.015 1.00 92.80 C -ATOM 17000 CD2 TYR A2113 44.126 9.737 3.248 1.00 92.80 C -ATOM 17001 CE1 TYR A2113 43.139 7.325 4.319 1.00 92.80 C -ATOM 17002 CE2 TYR A2113 44.359 8.522 2.574 1.00 92.80 C -ATOM 17003 OH TYR A2113 44.177 6.136 2.499 1.00 92.80 O -ATOM 17004 CZ TYR A2113 43.880 7.311 3.118 1.00 92.80 C -ATOM 17005 N MET A2114 41.557 12.495 7.690 1.00 92.15 N -ATOM 17006 CA MET A2114 41.526 13.422 8.826 1.00 92.15 C -ATOM 17007 C MET A2114 42.873 13.401 9.557 1.00 92.15 C -ATOM 17008 CB MET A2114 40.432 13.000 9.823 1.00 92.15 C -ATOM 17009 O MET A2114 43.277 12.344 10.040 1.00 92.15 O -ATOM 17010 CG MET A2114 38.975 13.104 9.351 1.00 92.15 C -ATOM 17011 SD MET A2114 38.181 14.740 9.318 1.00 92.15 S -ATOM 17012 CE MET A2114 38.675 15.481 10.895 1.00 92.15 C -ATOM 17013 N GLY A2115 43.523 14.557 9.722 1.00 89.23 N -ATOM 17014 CA GLY A2115 44.781 14.658 10.479 1.00 89.23 C -ATOM 17015 C GLY A2115 46.059 14.465 9.649 1.00 89.23 C -ATOM 17016 O GLY A2115 47.100 14.129 10.210 1.00 89.23 O -ATOM 17017 N CYS A2116 45.992 14.681 8.332 1.00 89.99 N -ATOM 17018 CA CYS A2116 47.165 14.870 7.462 1.00 89.99 C -ATOM 17019 C CYS A2116 47.465 16.355 7.169 1.00 89.99 C -ATOM 17020 CB CYS A2116 46.949 14.122 6.142 1.00 89.99 C -ATOM 17021 O CYS A2116 48.388 16.657 6.413 1.00 89.99 O -ATOM 17022 SG CYS A2116 46.810 12.335 6.399 1.00 89.99 S -ATOM 17023 N ASP A2117 46.659 17.271 7.708 1.00 91.43 N -ATOM 17024 CA ASP A2117 46.671 18.685 7.335 1.00 91.43 C -ATOM 17025 C ASP A2117 47.811 19.459 8.016 1.00 91.43 C -ATOM 17026 CB ASP A2117 45.308 19.319 7.641 1.00 91.43 C -ATOM 17027 O ASP A2117 48.133 19.223 9.183 1.00 91.43 O -ATOM 17028 CG ASP A2117 44.132 18.641 6.927 1.00 91.43 C -ATOM 17029 OD1 ASP A2117 44.301 18.093 5.813 1.00 91.43 O -ATOM 17030 OD2 ASP A2117 43.024 18.664 7.498 1.00 91.43 O -ATOM 17031 N GLN A2118 48.423 20.404 7.296 1.00 92.53 N -ATOM 17032 CA GLN A2118 49.636 21.110 7.732 1.00 92.53 C -ATOM 17033 C GLN A2118 49.472 22.640 7.653 1.00 92.53 C -ATOM 17034 CB GLN A2118 50.854 20.643 6.908 1.00 92.53 C -ATOM 17035 O GLN A2118 48.963 23.164 6.661 1.00 92.53 O -ATOM 17036 CG GLN A2118 51.071 19.114 6.852 1.00 92.53 C -ATOM 17037 CD GLN A2118 52.222 18.688 5.937 1.00 92.53 C -ATOM 17038 NE2 GLN A2118 52.544 17.412 5.895 1.00 92.53 N -ATOM 17039 OE1 GLN A2118 52.821 19.482 5.228 1.00 92.53 O -ATOM 17040 N GLU A2119 49.955 23.371 8.669 1.00 93.11 N -ATOM 17041 CA GLU A2119 49.987 24.846 8.710 1.00 93.11 C -ATOM 17042 C GLU A2119 51.423 25.397 8.787 1.00 93.11 C -ATOM 17043 CB GLU A2119 49.246 25.420 9.935 1.00 93.11 C -ATOM 17044 O GLU A2119 52.149 25.127 9.745 1.00 93.11 O -ATOM 17045 CG GLU A2119 47.716 25.327 9.953 1.00 93.11 C -ATOM 17046 CD GLU A2119 47.085 26.246 11.031 1.00 93.11 C -ATOM 17047 OE1 GLU A2119 45.843 26.257 11.148 1.00 93.11 O -ATOM 17048 OE2 GLU A2119 47.815 27.017 11.722 1.00 93.11 O -ATOM 17049 N TYR A2120 51.792 26.294 7.868 1.00 93.26 N -ATOM 17050 CA TYR A2120 53.075 27.004 7.879 1.00 93.26 C -ATOM 17051 C TYR A2120 52.873 28.523 7.863 1.00 93.26 C -ATOM 17052 CB TYR A2120 53.953 26.533 6.715 1.00 93.26 C -ATOM 17053 O TYR A2120 52.358 29.101 6.906 1.00 93.26 O -ATOM 17054 CG TYR A2120 54.323 25.065 6.780 1.00 93.26 C -ATOM 17055 CD1 TYR A2120 55.481 24.656 7.473 1.00 93.26 C -ATOM 17056 CD2 TYR A2120 53.497 24.106 6.160 1.00 93.26 C -ATOM 17057 CE1 TYR A2120 55.820 23.290 7.537 1.00 93.26 C -ATOM 17058 CE2 TYR A2120 53.832 22.742 6.234 1.00 93.26 C -ATOM 17059 OH TYR A2120 55.302 21.010 6.968 1.00 93.26 O -ATOM 17060 CZ TYR A2120 54.992 22.330 6.916 1.00 93.26 C -ATOM 17061 N LYS A2121 53.297 29.201 8.934 1.00 92.44 N -ATOM 17062 CA LYS A2121 53.174 30.661 9.085 1.00 92.44 C -ATOM 17063 C LYS A2121 54.403 31.363 8.513 1.00 92.44 C -ATOM 17064 CB LYS A2121 52.883 31.006 10.559 1.00 92.44 C -ATOM 17065 O LYS A2121 55.524 31.060 8.916 1.00 92.44 O -ATOM 17066 CG LYS A2121 51.409 30.675 10.849 1.00 92.44 C -ATOM 17067 CD LYS A2121 51.033 30.418 12.315 1.00 92.44 C -ATOM 17068 CE LYS A2121 49.551 29.988 12.295 1.00 92.44 C -ATOM 17069 NZ LYS A2121 49.237 28.819 13.154 1.00 92.44 N -ATOM 17070 N PHE A2122 54.188 32.308 7.600 1.00 90.49 N -ATOM 17071 CA PHE A2122 55.247 33.057 6.919 1.00 90.49 C -ATOM 17072 C PHE A2122 54.971 34.566 6.912 1.00 90.49 C -ATOM 17073 CB PHE A2122 55.500 32.474 5.518 1.00 90.49 C -ATOM 17074 O PHE A2122 53.849 35.016 7.144 1.00 90.49 O -ATOM 17075 CG PHE A2122 54.453 32.744 4.451 1.00 90.49 C -ATOM 17076 CD1 PHE A2122 53.317 31.917 4.347 1.00 90.49 C -ATOM 17077 CD2 PHE A2122 54.658 33.768 3.505 1.00 90.49 C -ATOM 17078 CE1 PHE A2122 52.393 32.114 3.304 1.00 90.49 C -ATOM 17079 CE2 PHE A2122 53.740 33.958 2.457 1.00 90.49 C -ATOM 17080 CZ PHE A2122 52.608 33.132 2.357 1.00 90.49 C -ATOM 17081 N SER A2123 56.019 35.359 6.688 1.00 87.95 N -ATOM 17082 CA SER A2123 55.978 36.821 6.803 1.00 87.95 C -ATOM 17083 C SER A2123 56.655 37.487 5.604 1.00 87.95 C -ATOM 17084 CB SER A2123 56.624 37.251 8.123 1.00 87.95 C -ATOM 17085 O SER A2123 57.699 37.010 5.141 1.00 87.95 O -ATOM 17086 OG SER A2123 56.206 38.543 8.492 1.00 87.95 O -ATOM 17087 N VAL A2124 56.047 38.561 5.099 1.00 86.31 N -ATOM 17088 CA VAL A2124 56.427 39.287 3.879 1.00 86.31 C -ATOM 17089 C VAL A2124 56.458 40.786 4.180 1.00 86.31 C -ATOM 17090 CB VAL A2124 55.434 38.990 2.730 1.00 86.31 C -ATOM 17091 O VAL A2124 55.433 41.367 4.533 1.00 86.31 O -ATOM 17092 CG1 VAL A2124 55.794 39.764 1.457 1.00 86.31 C -ATOM 17093 CG2 VAL A2124 55.405 37.497 2.369 1.00 86.31 C -ATOM 17094 N ASP A2125 57.623 41.414 4.016 1.00 86.20 N -ATOM 17095 CA ASP A2125 57.776 42.867 4.113 1.00 86.20 C -ATOM 17096 C ASP A2125 57.467 43.517 2.762 1.00 86.20 C -ATOM 17097 CB ASP A2125 59.189 43.236 4.595 1.00 86.20 C -ATOM 17098 O ASP A2125 58.214 43.366 1.796 1.00 86.20 O -ATOM 17099 CG ASP A2125 59.290 43.230 6.120 1.00 86.20 C -ATOM 17100 OD1 ASP A2125 58.528 44.002 6.744 1.00 86.20 O -ATOM 17101 OD2 ASP A2125 60.138 42.475 6.648 1.00 86.20 O -ATOM 17102 N VAL A2126 56.356 44.249 2.696 1.00 85.43 N -ATOM 17103 CA VAL A2126 55.896 44.917 1.478 1.00 85.43 C -ATOM 17104 C VAL A2126 56.390 46.360 1.456 1.00 85.43 C -ATOM 17105 CB VAL A2126 54.369 44.833 1.337 1.00 85.43 C -ATOM 17106 O VAL A2126 56.016 47.180 2.301 1.00 85.43 O -ATOM 17107 CG1 VAL A2126 53.948 45.459 0.007 1.00 85.43 C -ATOM 17108 CG2 VAL A2126 53.872 43.380 1.347 1.00 85.43 C -ATOM 17109 N LYS A2127 57.229 46.676 0.467 1.00 82.88 N -ATOM 17110 CA LYS A2127 57.824 48.001 0.260 1.00 82.88 C -ATOM 17111 C LYS A2127 56.882 48.949 -0.476 1.00 82.88 C -ATOM 17112 CB LYS A2127 59.173 47.853 -0.463 1.00 82.88 C -ATOM 17113 O LYS A2127 55.927 48.535 -1.133 1.00 82.88 O -ATOM 17114 CG LYS A2127 60.179 47.123 0.438 1.00 82.88 C -ATOM 17115 CD LYS A2127 61.520 46.892 -0.259 1.00 82.88 C -ATOM 17116 CE LYS A2127 62.474 46.280 0.769 1.00 82.88 C -ATOM 17117 NZ LYS A2127 63.787 45.953 0.174 1.00 82.88 N -ATOM 17118 N GLU A2128 57.161 50.240 -0.354 1.00 73.50 N -ATOM 17119 CA GLU A2128 56.444 51.293 -1.072 1.00 73.50 C -ATOM 17120 C GLU A2128 56.669 51.165 -2.587 1.00 73.50 C -ATOM 17121 CB GLU A2128 56.859 52.647 -0.467 1.00 73.50 C -ATOM 17122 O GLU A2128 57.705 50.661 -3.032 1.00 73.50 O -ATOM 17123 CG GLU A2128 55.797 53.751 -0.579 1.00 73.50 C -ATOM 17124 CD GLU A2128 55.901 54.736 0.601 1.00 73.50 C -ATOM 17125 OE1 GLU A2128 54.846 55.000 1.224 1.00 73.50 O -ATOM 17126 OE2 GLU A2128 57.035 55.155 0.929 1.00 73.50 O -ATOM 17127 N ALA A2129 55.672 51.555 -3.381 1.00 64.34 N -ATOM 17128 CA ALA A2129 55.832 51.630 -4.828 1.00 64.34 C -ATOM 17129 C ALA A2129 56.720 52.836 -5.167 1.00 64.34 C -ATOM 17130 CB ALA A2129 54.452 51.703 -5.490 1.00 64.34 C -ATOM 17131 O ALA A2129 56.545 53.909 -4.590 1.00 64.34 O -ATOM 17132 N GLU A2130 57.664 52.673 -6.096 1.00 57.64 N -ATOM 17133 CA GLU A2130 58.397 53.823 -6.627 1.00 57.64 C -ATOM 17134 C GLU A2130 57.426 54.709 -7.410 1.00 57.64 C -ATOM 17135 CB GLU A2130 59.617 53.388 -7.463 1.00 57.64 C -ATOM 17136 O GLU A2130 56.676 54.244 -8.268 1.00 57.64 O -ATOM 17137 CG GLU A2130 60.827 53.171 -6.533 1.00 57.64 C -ATOM 17138 CD GLU A2130 62.017 52.415 -7.147 1.00 57.64 C -ATOM 17139 OE1 GLU A2130 62.998 52.191 -6.403 1.00 57.64 O -ATOM 17140 OE2 GLU A2130 61.886 51.784 -8.220 1.00 57.64 O -ATOM 17141 N THR A2131 57.409 55.996 -7.073 1.00 43.40 N -ATOM 17142 CA THR A2131 56.696 57.010 -7.845 1.00 43.40 C -ATOM 17143 C THR A2131 57.537 57.351 -9.068 1.00 43.40 C -ATOM 17144 CB THR A2131 56.406 58.260 -6.997 1.00 43.40 C -ATOM 17145 O THR A2131 58.317 58.304 -9.027 1.00 43.40 O -ATOM 17146 CG2 THR A2131 55.390 57.983 -5.890 1.00 43.40 C -ATOM 17147 OG1 THR A2131 57.589 58.735 -6.393 1.00 43.40 O -ATOM 17148 N ASP A2132 57.406 56.550 -10.124 1.00 47.57 N -ATOM 17149 CA ASP A2132 58.132 56.748 -11.378 1.00 47.57 C -ATOM 17150 C ASP A2132 57.696 58.051 -12.059 1.00 47.57 C -ATOM 17151 CB ASP A2132 57.984 55.527 -12.305 1.00 47.57 C -ATOM 17152 O ASP A2132 56.689 58.133 -12.763 1.00 47.57 O -ATOM 17153 CG ASP A2132 58.834 54.329 -11.859 1.00 47.57 C -ATOM 17154 OD1 ASP A2132 59.927 54.563 -11.296 1.00 47.57 O -ATOM 17155 OD2 ASP A2132 58.385 53.183 -12.086 1.00 47.57 O -ATOM 17156 N SER A2133 58.483 59.098 -11.824 1.00 34.63 N -ATOM 17157 CA SER A2133 58.463 60.337 -12.587 1.00 34.63 C -ATOM 17158 C SER A2133 59.619 60.330 -13.589 1.00 34.63 C -ATOM 17159 CB SER A2133 58.523 61.545 -11.637 1.00 34.63 C -ATOM 17160 O SER A2133 60.706 60.775 -13.229 1.00 34.63 O -ATOM 17161 OG SER A2133 59.717 61.562 -10.874 1.00 34.63 O -ATOM 17162 N ASP A2134 59.394 59.796 -14.796 1.00 35.32 N -ATOM 17163 CA ASP A2134 59.943 60.293 -16.076 1.00 35.32 C -ATOM 17164 C ASP A2134 59.608 59.360 -17.268 1.00 35.32 C -ATOM 17165 CB ASP A2134 61.477 60.537 -16.030 1.00 35.32 C -ATOM 17166 O ASP A2134 59.458 58.151 -17.109 1.00 35.32 O -ATOM 17167 CG ASP A2134 61.883 61.965 -15.607 1.00 35.32 C -ATOM 17168 OD1 ASP A2134 61.034 62.886 -15.698 1.00 35.32 O -ATOM 17169 OD2 ASP A2134 63.083 62.163 -15.299 1.00 35.32 O -ATOM 17170 N SER A2135 59.615 59.943 -18.477 1.00 36.24 N -ATOM 17171 CA SER A2135 59.529 59.340 -19.833 1.00 36.24 C -ATOM 17172 C SER A2135 58.169 58.862 -20.390 1.00 36.24 C -ATOM 17173 CB SER A2135 60.682 58.363 -20.115 1.00 36.24 C -ATOM 17174 O SER A2135 57.250 58.519 -19.650 1.00 36.24 O -ATOM 17175 OG SER A2135 60.693 57.226 -19.281 1.00 36.24 O -ATOM 17176 N ASP A2136 58.076 58.954 -21.730 1.00 32.01 N -ATOM 17177 CA ASP A2136 56.903 58.767 -22.613 1.00 32.01 C -ATOM 17178 C ASP A2136 56.584 57.301 -22.992 1.00 32.01 C -ATOM 17179 CB ASP A2136 57.132 59.575 -23.921 1.00 32.01 C -ATOM 17180 O ASP A2136 57.537 56.495 -23.123 1.00 32.01 O -ATOM 17181 CG ASP A2136 57.526 61.059 -23.776 1.00 32.01 C -ATOM 17182 OD1 ASP A2136 56.619 61.928 -23.767 1.00 32.01 O -ATOM 17183 OD2 ASP A2136 58.751 61.345 -23.774 1.00 32.01 O -ATOM 17184 OXT ASP A2136 55.388 57.028 -23.252 1.00 32.01 O -TER 17185 ASP A2136 -ENDMDL -END diff --git a/tests/test_data/xx/pdb_000010sb/pdb_000010sb_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_000010sb/pdb_000010sb_xyz-enrich.cif.gz new file mode 100644 index 000000000..52866ff95 Binary files /dev/null and b/tests/test_data/xx/pdb_000010sb/pdb_000010sb_xyz-enrich.cif.gz differ diff --git a/tests/test_data/xx/pdb_000019hc/pdb_000019hc_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_000019hc/pdb_000019hc_xyz-enrich.cif.gz new file mode 100644 index 000000000..95e4f0abd Binary files /dev/null and b/tests/test_data/xx/pdb_000019hc/pdb_000019hc_xyz-enrich.cif.gz differ diff --git a/tests/test_data/xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz new file mode 100644 index 000000000..8a03e5553 Binary files /dev/null and b/tests/test_data/xx/pdb_00001atp/pdb_00001atp_xyz-enrich.cif.gz differ diff --git a/tests/test_data/xx/pdb_00005a7w/5a7w_A_hyd.pdb b/tests/test_data/xx/pdb_00005a7w/5a7w_A_hyd.pdb deleted file mode 100644 index be03e3f5f..000000000 --- a/tests/test_data/xx/pdb_00005a7w/5a7w_A_hyd.pdb +++ /dev/null @@ -1,5624 +0,0 @@ -ATOM 1 C LEU A 8 -49.201 -35.716 -23.840 1.00 0.00 C -ATOM 2 O LEU A 8 -50.290 -35.144 -23.955 1.00 0.00 O -ATOM 3 N LEU A 8 -48.038 -37.636 -24.797 1.00 0.00 N -ATOM 4 CA LEU A 8 -49.112 -37.241 -23.888 1.00 0.00 C -ATOM 5 CB LEU A 8 -48.836 -37.892 -22.527 1.00 0.00 C -ATOM 6 CG LEU A 8 -49.330 -37.148 -21.295 1.00 0.00 C -ATOM 7 CD1 LEU A 8 -48.886 -35.690 -21.337 1.00 0.00 C -ATOM 8 CD2 LEU A 8 -50.851 -37.236 -21.255 1.00 0.00 C -ATOM 9 H LEU A 8 -48.018 -38.634 -24.889 1.00 0.00 H -ATOM 10 HA LEU A 8 -49.978 -37.597 -24.240 1.00 0.00 H -ATOM 11 HB2 LEU A 8 -49.271 -38.792 -22.530 1.00 0.00 H -ATOM 12 HB3 LEU A 8 -47.847 -37.999 -22.439 1.00 0.00 H -ATOM 13 HG LEU A 8 -48.954 -37.582 -20.476 1.00 0.00 H -ATOM 14 HD11 LEU A 8 -49.262 -35.251 -22.153 1.00 0.00 H -ATOM 15 HD12 LEU A 8 -49.218 -35.217 -20.521 1.00 0.00 H -ATOM 16 HD13 LEU A 8 -47.888 -35.646 -21.364 1.00 0.00 H -ATOM 17 HD21 LEU A 8 -51.128 -38.196 -21.209 1.00 0.00 H -ATOM 18 HD22 LEU A 8 -51.192 -36.752 -20.449 1.00 0.00 H -ATOM 19 HD23 LEU A 8 -51.231 -36.819 -22.081 1.00 0.00 H -ATOM 20 H2 LEU A 8 -48.073 -37.019 -25.622 1.00 0.00 H -ATOM 21 H3 LEU A 8 -47.132 -37.004 -24.290 1.00 0.00 H -ATOM 22 N ASN A 9 -48.063 -35.075 -23.583 1.00 0.00 N -ATOM 23 CA ASN A 9 -46.758 -35.747 -23.590 1.00 0.00 C -ATOM 24 C ASN A 9 -46.471 -36.408 -22.239 1.00 0.00 C -ATOM 25 O ASN A 9 -45.771 -35.837 -21.383 1.00 0.00 O -ATOM 26 CB ASN A 9 -45.668 -34.723 -23.922 1.00 0.00 C -ATOM 27 CG ASN A 9 -44.276 -35.316 -23.929 1.00 0.00 C -ATOM 28 H ASN A 9 -48.175 -34.059 -23.377 1.00 0.00 H -ATOM 29 HA ASN A 9 -46.809 -36.484 -24.272 1.00 0.00 H -ATOM 30 HB2 ASN A 9 -45.859 -34.345 -24.826 1.00 0.00 H -ATOM 31 HB3 ASN A 9 -45.703 -33.996 -23.238 1.00 0.00 H -ATOM 32 OD1 ASN A 9 -44.098 -36.531 -24.041 1.00 0.00 O -ATOM 33 ND2 ASN A 9 -43.272 -34.451 -23.848 1.00 0.00 N -ATOM 34 HD22 ASN A 9 -43.456 -33.470 -23.781 1.00 0.00 H -ATOM 35 HD21 ASN A 9 -42.326 -34.779 -23.853 1.00 0.00 H -ATOM 36 N PRO A 10 -46.951 -37.645 -22.065 1.00 0.00 N -ATOM 37 CA PRO A 10 -46.876 -38.278 -20.743 1.00 0.00 C -ATOM 38 C PRO A 10 -45.468 -38.698 -20.305 1.00 0.00 C -ATOM 39 O PRO A 10 -45.185 -38.721 -19.097 1.00 0.00 O -ATOM 40 CB PRO A 10 -47.772 -39.510 -20.922 1.00 0.00 C -ATOM 41 CG PRO A 10 -47.553 -39.892 -22.351 1.00 0.00 C -ATOM 42 CD PRO A 10 -47.357 -38.599 -23.113 1.00 0.00 C -ATOM 43 HA PRO A 10 -47.299 -37.671 -20.035 1.00 0.00 H -ATOM 44 HB2 PRO A 10 -47.489 -40.243 -20.307 1.00 0.00 H -ATOM 45 HB3 PRO A 10 -48.727 -39.278 -20.755 1.00 0.00 H -ATOM 46 HG2 PRO A 10 -46.741 -40.482 -22.439 1.00 0.00 H -ATOM 47 HG3 PRO A 10 -48.349 -40.397 -22.708 1.00 0.00 H -ATOM 48 HD2 PRO A 10 -46.641 -38.690 -23.803 1.00 0.00 H -ATOM 49 HD3 PRO A 10 -48.207 -38.303 -23.550 1.00 0.00 H -ATOM 50 N SER A 11 -44.609 -39.008 -21.278 1.00 0.00 N -ATOM 51 CA SER A 11 -43.212 -39.361 -21.026 1.00 0.00 C -ATOM 52 C SER A 11 -42.272 -38.154 -20.901 1.00 0.00 C -ATOM 53 O SER A 11 -41.085 -38.324 -20.592 1.00 0.00 O -ATOM 54 CB SER A 11 -42.708 -40.271 -22.140 1.00 0.00 C -ATOM 55 OG SER A 11 -42.941 -39.659 -23.401 1.00 0.00 O -ATOM 56 H SER A 11 -45.022 -38.977 -22.239 1.00 0.00 H -ATOM 57 HA SER A 11 -43.172 -39.872 -20.147 1.00 0.00 H -ATOM 58 HB2 SER A 11 -41.735 -40.414 -22.026 1.00 0.00 H -ATOM 59 HB3 SER A 11 -43.200 -41.130 -22.104 1.00 0.00 H -ATOM 60 HG SER A 11 -43.256 -38.722 -23.261 1.00 0.00 H -ATOM 61 N ALA A 12 -42.791 -36.948 -21.151 1.00 0.00 N -ATOM 62 CA ALA A 12 -41.986 -35.732 -21.008 1.00 0.00 C -ATOM 63 C ALA A 12 -40.686 -35.873 -21.812 1.00 0.00 C -ATOM 64 O ALA A 12 -39.609 -35.562 -21.311 1.00 0.00 O -ATOM 65 CB ALA A 12 -41.690 -35.425 -19.536 1.00 0.00 C -ATOM 66 H ALA A 12 -43.781 -36.950 -21.445 1.00 0.00 H -ATOM 67 HA ALA A 12 -42.502 -34.956 -21.373 1.00 0.00 H -ATOM 68 HB1 ALA A 12 -42.472 -34.953 -19.135 1.00 0.00 H -ATOM 69 HB2 ALA A 12 -41.527 -36.280 -19.048 1.00 0.00 H -ATOM 70 HB3 ALA A 12 -40.880 -34.845 -19.477 1.00 0.00 H -ATOM 71 N ARG A 13 -40.792 -36.397 -23.032 1.00 0.00 N -ATOM 72 CA ARG A 13 -39.638 -36.532 -23.919 1.00 0.00 C -ATOM 73 C ARG A 13 -39.461 -35.329 -24.832 1.00 0.00 C -ATOM 74 O ARG A 13 -40.418 -34.619 -25.154 1.00 0.00 O -ATOM 75 CB ARG A 13 -39.761 -37.791 -24.790 1.00 0.00 C -ATOM 76 CG ARG A 13 -39.469 -39.099 -24.071 1.00 0.00 C -ATOM 77 CD ARG A 13 -38.011 -39.526 -24.239 1.00 0.00 C -ATOM 78 NE ARG A 13 -37.740 -40.767 -23.555 1.00 0.00 N -ATOM 79 CZ ARG A 13 -36.541 -41.341 -23.555 1.00 0.00 C -ATOM 80 NH1 ARG A 13 -35.561 -40.920 -24.342 1.00 0.00 N -ATOM 81 NH2 ARG A 13 -36.334 -42.406 -22.777 1.00 0.00 N -ATOM 82 H ARG A 13 -41.752 -36.697 -23.294 1.00 0.00 H -ATOM 83 HA ARG A 13 -38.805 -36.633 -23.351 1.00 0.00 H -ATOM 84 HB2 ARG A 13 -40.694 -37.832 -25.143 1.00 0.00 H -ATOM 85 HB3 ARG A 13 -39.119 -37.705 -25.550 1.00 0.00 H -ATOM 86 HG2 ARG A 13 -39.648 -38.992 -23.096 1.00 0.00 H -ATOM 87 HG3 ARG A 13 -40.045 -39.822 -24.445 1.00 0.00 H -ATOM 88 HD2 ARG A 13 -37.838 -39.631 -25.214 1.00 0.00 H -ATOM 89 HD3 ARG A 13 -37.440 -38.800 -23.865 1.00 0.00 H -ATOM 90 HE ARG A 13 -38.481 -41.218 -23.059 1.00 0.00 H -ATOM 91 HH11 ARG A 13 -35.710 -40.134 -24.945 1.00 0.00 H -ATOM 92 HH12 ARG A 13 -34.676 -41.383 -24.335 1.00 0.00 H -ATOM 93 HH21 ARG A 13 -37.067 -42.748 -22.191 1.00 0.00 H -ATOM 94 HH22 ARG A 13 -35.443 -42.859 -22.781 1.00 0.00 H -ATOM 95 N ILE A 14 -38.218 -35.117 -25.249 1.00 0.00 N -ATOM 96 CA ILE A 14 -37.869 -33.997 -26.105 1.00 0.00 C -ATOM 97 C ILE A 14 -38.399 -34.199 -27.510 1.00 0.00 C -ATOM 98 O ILE A 14 -37.970 -35.110 -28.228 1.00 0.00 O -ATOM 99 CB ILE A 14 -36.342 -33.792 -26.178 1.00 0.00 C -ATOM 100 CG1 ILE A 14 -35.798 -33.338 -24.824 1.00 0.00 C -ATOM 101 CG2 ILE A 14 -36.008 -32.792 -27.245 1.00 0.00 C -ATOM 102 CD1 ILE A 14 -34.264 -33.340 -24.714 1.00 0.00 C -ATOM 103 H ILE A 14 -37.523 -35.818 -24.911 1.00 0.00 H -ATOM 104 HA ILE A 14 -38.345 -33.194 -25.729 1.00 0.00 H -ATOM 105 HB ILE A 14 -35.927 -34.668 -26.401 1.00 0.00 H -ATOM 106 HG12 ILE A 14 -36.124 -32.410 -24.640 1.00 0.00 H -ATOM 107 HG13 ILE A 14 -36.159 -33.946 -24.115 1.00 0.00 H -ATOM 108 HG21 ILE A 14 -35.014 -32.687 -27.320 1.00 0.00 H -ATOM 109 HG22 ILE A 14 -36.368 -33.098 -28.129 1.00 0.00 H -ATOM 110 HG23 ILE A 14 -36.411 -31.902 -27.022 1.00 0.00 H -ATOM 111 HD11 ILE A 14 -33.894 -32.724 -25.402 1.00 0.00 H -ATOM 112 HD12 ILE A 14 -34.009 -33.032 -23.803 1.00 0.00 H -ATOM 113 HD13 ILE A 14 -33.934 -34.266 -24.869 1.00 0.00 H -ATOM 114 N MET A 15 -39.304 -33.322 -27.915 1.00 0.00 N -ATOM 115 CA MET A 15 -39.879 -33.380 -29.250 1.00 0.00 C -ATOM 116 C MET A 15 -39.135 -32.576 -30.299 1.00 0.00 C -ATOM 117 O MET A 15 -38.388 -31.650 -29.975 1.00 0.00 O -ATOM 118 CB MET A 15 -41.321 -32.919 -29.185 1.00 0.00 C -ATOM 119 CG MET A 15 -42.140 -33.769 -28.233 1.00 0.00 C -ATOM 120 SD MET A 15 -43.797 -33.125 -28.046 1.00 0.00 S -ATOM 121 CE MET A 15 -44.535 -34.340 -27.003 1.00 0.00 C -ATOM 122 H MET A 15 -39.563 -32.603 -27.210 1.00 0.00 H -ATOM 123 HA MET A 15 -39.880 -34.359 -29.548 1.00 0.00 H -ATOM 124 HB2 MET A 15 -41.353 -31.969 -28.870 1.00 0.00 H -ATOM 125 HB3 MET A 15 -41.731 -32.979 -30.097 1.00 0.00 H -ATOM 126 HG2 MET A 15 -42.156 -34.728 -28.586 1.00 0.00 H -ATOM 127 HG3 MET A 15 -41.657 -33.807 -27.333 1.00 0.00 H -ATOM 128 HE1 MET A 15 -43.958 -34.505 -26.196 1.00 0.00 H -ATOM 129 HE2 MET A 15 -45.440 -34.031 -26.692 1.00 0.00 H -ATOM 130 HE3 MET A 15 -44.646 -35.207 -27.500 1.00 0.00 H -ATOM 131 N THR A 16 -39.318 -32.967 -31.559 1.00 0.00 N -ATOM 132 CA THR A 16 -38.708 -32.281 -32.701 1.00 0.00 C -ATOM 133 C THR A 16 -39.830 -31.852 -33.628 1.00 0.00 C -ATOM 134 O THR A 16 -40.760 -32.619 -33.864 1.00 0.00 O -ATOM 135 CB THR A 16 -37.678 -33.178 -33.460 1.00 0.00 C -ATOM 136 OG1 THR A 16 -36.654 -33.613 -32.553 1.00 0.00 O -ATOM 137 CG2 THR A 16 -37.001 -32.406 -34.584 1.00 0.00 C -ATOM 138 H THR A 16 -39.934 -33.805 -31.665 1.00 0.00 H -ATOM 139 HA THR A 16 -38.240 -31.470 -32.369 1.00 0.00 H -ATOM 140 HB THR A 16 -38.167 -33.999 -33.811 1.00 0.00 H -ATOM 141 HG21 THR A 16 -37.430 -31.506 -34.684 1.00 0.00 H -ATOM 142 HG22 THR A 16 -36.028 -32.285 -34.375 1.00 0.00 H -ATOM 143 HG23 THR A 16 -37.091 -32.911 -35.445 1.00 0.00 H -ATOM 144 HG1 THR A 16 -36.714 -33.102 -31.689 1.00 0.00 H -ATOM 145 N PHE A 17 -39.755 -30.627 -34.142 1.00 0.00 N -ATOM 146 CA PHE A 17 -40.835 -30.096 -34.978 1.00 0.00 C -ATOM 147 C PHE A 17 -40.321 -29.598 -36.306 1.00 0.00 C -ATOM 148 O PHE A 17 -39.234 -29.013 -36.399 1.00 0.00 O -ATOM 149 CB PHE A 17 -41.575 -28.950 -34.278 1.00 0.00 C -ATOM 150 CG PHE A 17 -42.308 -29.368 -33.046 1.00 0.00 C -ATOM 151 CD1 PHE A 17 -43.615 -29.810 -33.123 1.00 0.00 C -ATOM 152 CD2 PHE A 17 -41.700 -29.316 -31.809 1.00 0.00 C -ATOM 153 CE1 PHE A 17 -44.298 -30.200 -31.991 1.00 0.00 C -ATOM 154 CE2 PHE A 17 -42.388 -29.711 -30.677 1.00 0.00 C -ATOM 155 CZ PHE A 17 -43.687 -30.161 -30.775 1.00 0.00 C -ATOM 156 H PHE A 17 -38.899 -30.101 -33.909 1.00 0.00 H -ATOM 157 HA PHE A 17 -41.457 -30.868 -35.169 1.00 0.00 H -ATOM 158 HB2 PHE A 17 -40.902 -28.271 -34.024 1.00 0.00 H -ATOM 159 HB3 PHE A 17 -42.231 -28.582 -34.921 1.00 0.00 H -ATOM 160 HD1 PHE A 17 -44.074 -29.850 -34.010 1.00 0.00 H -ATOM 161 HD2 PHE A 17 -40.758 -28.992 -31.729 1.00 0.00 H -ATOM 162 HE1 PHE A 17 -45.259 -30.514 -32.079 1.00 0.00 H -ATOM 163 HE2 PHE A 17 -41.927 -29.665 -29.771 1.00 0.00 H -ATOM 164 HZ PHE A 17 -44.177 -30.459 -29.950 1.00 0.00 H -ATOM 165 N TYR A 18 -41.132 -29.817 -37.334 1.00 0.00 N -ATOM 166 CA TYR A 18 -40.796 -29.399 -38.688 1.00 0.00 C -ATOM 167 C TYR A 18 -41.933 -28.584 -39.282 1.00 0.00 C -ATOM 168 O TYR A 18 -42.721 -29.111 -40.068 1.00 0.00 O -ATOM 169 CB TYR A 18 -40.513 -30.602 -39.582 1.00 0.00 C -ATOM 170 CG TYR A 18 -39.324 -31.439 -39.193 1.00 0.00 C -ATOM 171 CD1 TYR A 18 -39.420 -32.409 -38.208 1.00 0.00 C -ATOM 172 CD2 TYR A 18 -38.097 -31.267 -39.829 1.00 0.00 C -ATOM 173 CE1 TYR A 18 -38.317 -33.200 -37.868 1.00 0.00 C -ATOM 174 CE2 TYR A 18 -36.994 -32.052 -39.498 1.00 0.00 C -ATOM 175 CZ TYR A 18 -37.114 -33.015 -38.520 1.00 0.00 C -ATOM 176 OH TYR A 18 -36.013 -33.785 -38.196 1.00 0.00 O -ATOM 177 H TYR A 18 -42.019 -30.308 -37.091 1.00 0.00 H -ATOM 178 HA TYR A 18 -39.980 -28.815 -38.646 1.00 0.00 H -ATOM 179 HB2 TYR A 18 -41.327 -31.193 -39.578 1.00 0.00 H -ATOM 180 HB3 TYR A 18 -40.366 -30.267 -40.519 1.00 0.00 H -ATOM 181 HD1 TYR A 18 -40.285 -32.552 -37.728 1.00 0.00 H -ATOM 182 HD2 TYR A 18 -38.004 -30.569 -40.537 1.00 0.00 H -ATOM 183 HE1 TYR A 18 -38.407 -33.897 -37.154 1.00 0.00 H -ATOM 184 HE2 TYR A 18 -36.124 -31.913 -39.970 1.00 0.00 H -ATOM 185 HH TYR A 18 -35.382 -33.237 -37.651 1.00 0.00 H -ATOM 186 N PRO A 19 -42.045 -27.310 -38.888 1.00 0.00 N -ATOM 187 CA PRO A 19 -43.139 -26.493 -39.406 1.00 0.00 C -ATOM 188 C PRO A 19 -42.973 -26.232 -40.890 1.00 0.00 C -ATOM 189 O PRO A 19 -41.843 -26.110 -41.349 1.00 0.00 O -ATOM 190 CB PRO A 19 -43.013 -25.187 -38.611 1.00 0.00 C -ATOM 191 CG PRO A 19 -41.595 -25.117 -38.219 1.00 0.00 C -ATOM 192 CD PRO A 19 -41.174 -26.550 -37.979 1.00 0.00 C -ATOM 193 HA PRO A 19 -44.030 -26.927 -39.214 1.00 0.00 H -ATOM 194 HB2 PRO A 19 -43.277 -24.403 -39.186 1.00 0.00 H -ATOM 195 HB3 PRO A 19 -43.618 -25.209 -37.808 1.00 0.00 H -ATOM 196 HG2 PRO A 19 -41.035 -24.706 -38.948 1.00 0.00 H -ATOM 197 HG3 PRO A 19 -41.476 -24.573 -37.381 1.00 0.00 H -ATOM 198 HD2 PRO A 19 -40.213 -26.688 -38.212 1.00 0.00 H -ATOM 199 HD3 PRO A 19 -41.331 -26.820 -37.029 1.00 0.00 H -ATOM 200 N THR A 20 -44.076 -26.142 -41.625 1.00 0.00 N -ATOM 201 CA THR A 20 -44.026 -25.657 -43.001 1.00 0.00 C -ATOM 202 C THR A 20 -43.855 -24.151 -42.978 1.00 0.00 C -ATOM 203 O THR A 20 -43.969 -23.535 -41.923 1.00 0.00 O -ATOM 204 CB THR A 20 -45.297 -25.990 -43.775 1.00 0.00 C -ATOM 205 OG1 THR A 20 -46.386 -25.245 -43.211 1.00 0.00 O -ATOM 206 CG2 THR A 20 -45.596 -27.481 -43.694 1.00 0.00 C -ATOM 207 H THR A 20 -44.946 -26.437 -41.151 1.00 0.00 H -ATOM 208 HA THR A 20 -43.232 -26.062 -43.452 1.00 0.00 H -ATOM 209 HB THR A 20 -45.186 -25.699 -44.744 1.00 0.00 H -ATOM 210 HG21 THR A 20 -44.757 -28.005 -43.854 1.00 0.00 H -ATOM 211 HG22 THR A 20 -45.956 -27.706 -42.786 1.00 0.00 H -ATOM 212 HG23 THR A 20 -46.276 -27.729 -44.388 1.00 0.00 H -ATOM 213 HG1 THR A 20 -46.585 -25.569 -42.281 1.00 0.00 H -ATOM 214 N MET A 21 -43.632 -23.558 -44.145 1.00 0.00 N -ATOM 215 CA MET A 21 -43.372 -22.121 -44.237 1.00 0.00 C -ATOM 216 C MET A 21 -44.543 -21.280 -43.731 1.00 0.00 C -ATOM 217 O MET A 21 -44.343 -20.177 -43.222 1.00 0.00 O -ATOM 218 CB MET A 21 -43.023 -21.729 -45.670 1.00 0.00 C -ATOM 219 CG MET A 21 -42.359 -20.366 -45.770 1.00 0.00 C -ATOM 220 SD MET A 21 -41.057 -20.154 -44.533 1.00 0.00 S -ATOM 221 CE MET A 21 -40.504 -18.469 -44.852 1.00 0.00 C -ATOM 222 H MET A 21 -43.657 -24.187 -44.969 1.00 0.00 H -ATOM 223 HA MET A 21 -42.567 -21.911 -43.661 1.00 0.00 H -ATOM 224 HB2 MET A 21 -42.399 -22.416 -46.056 1.00 0.00 H -ATOM 225 HB3 MET A 21 -43.864 -21.714 -46.220 1.00 0.00 H -ATOM 226 HG2 MET A 21 -41.981 -20.255 -46.713 1.00 0.00 H -ATOM 227 HG3 MET A 21 -43.075 -19.644 -45.666 1.00 0.00 H -ATOM 228 HE1 MET A 21 -39.896 -18.465 -45.645 1.00 0.00 H -ATOM 229 HE2 MET A 21 -41.298 -17.890 -45.034 1.00 0.00 H -ATOM 230 HE3 MET A 21 -40.014 -18.125 -44.052 1.00 0.00 H -ATOM 231 N GLU A 22 -45.763 -21.786 -43.891 1.00 0.00 N -ATOM 232 CA GLU A 22 -46.949 -21.049 -43.451 1.00 0.00 C -ATOM 233 C GLU A 22 -47.063 -21.026 -41.928 1.00 0.00 C -ATOM 234 O GLU A 22 -47.562 -20.060 -41.356 1.00 0.00 O -ATOM 235 CB GLU A 22 -48.220 -21.647 -44.064 1.00 0.00 C -ATOM 236 CG GLU A 22 -48.341 -21.671 -45.579 1.00 0.00 C -ATOM 237 CD GLU A 22 -49.596 -22.264 -46.139 1.00 0.00 C -ATOM 238 OE1 GLU A 22 -50.503 -22.715 -45.453 1.00 0.00 O -ATOM 239 OE2 GLU A 22 -49.609 -22.257 -47.387 1.00 0.00 O -ATOM 240 H GLU A 22 -45.800 -22.716 -44.339 1.00 0.00 H -ATOM 241 HA GLU A 22 -46.905 -20.103 -43.798 1.00 0.00 H -ATOM 242 HB2 GLU A 22 -48.288 -22.593 -43.744 1.00 0.00 H -ATOM 243 HB3 GLU A 22 -48.996 -21.123 -43.711 1.00 0.00 H -ATOM 244 HG2 GLU A 22 -48.278 -20.727 -45.903 1.00 0.00 H -ATOM 245 HG3 GLU A 22 -47.569 -22.197 -45.938 1.00 0.00 H -ATOM 246 N GLU A 23 -46.615 -22.095 -41.271 1.00 0.00 N -ATOM 247 CA GLU A 23 -46.676 -22.159 -39.811 1.00 0.00 C -ATOM 248 C GLU A 23 -45.552 -21.388 -39.138 1.00 0.00 C -ATOM 249 O GLU A 23 -45.690 -20.920 -38.004 1.00 0.00 O -ATOM 250 CB GLU A 23 -46.675 -23.603 -39.325 1.00 0.00 C -ATOM 251 CG GLU A 23 -47.872 -24.401 -39.791 1.00 0.00 C -ATOM 252 CD GLU A 23 -47.712 -25.887 -39.544 1.00 0.00 C -ATOM 253 OE1 GLU A 23 -46.914 -26.521 -40.266 1.00 0.00 O -ATOM 254 OE2 GLU A 23 -48.370 -26.417 -38.617 1.00 0.00 O -ATOM 255 H GLU A 23 -46.234 -22.849 -41.864 1.00 0.00 H -ATOM 256 HA GLU A 23 -47.570 -21.795 -39.497 1.00 0.00 H -ATOM 257 HB2 GLU A 23 -45.867 -24.038 -39.680 1.00 0.00 H -ATOM 258 HB3 GLU A 23 -46.687 -23.589 -38.342 1.00 0.00 H -ATOM 259 HG2 GLU A 23 -48.661 -24.101 -39.288 1.00 0.00 H -ATOM 260 HG3 GLU A 23 -47.976 -24.272 -40.760 1.00 0.00 H -ATOM 261 N PHE A 24 -44.447 -21.251 -39.852 1.00 0.00 N -ATOM 262 CA PHE A 24 -43.247 -20.642 -39.312 1.00 0.00 C -ATOM 263 C PHE A 24 -43.348 -19.129 -39.089 1.00 0.00 C -ATOM 264 O PHE A 24 -42.660 -18.603 -38.224 1.00 0.00 O -ATOM 265 CB PHE A 24 -42.077 -20.965 -40.247 1.00 0.00 C -ATOM 266 CG PHE A 24 -40.717 -20.819 -39.620 1.00 0.00 C -ATOM 267 CD1 PHE A 24 -40.350 -21.595 -38.525 1.00 0.00 C -ATOM 268 CD2 PHE A 24 -39.781 -19.966 -40.174 1.00 0.00 C -ATOM 269 CE1 PHE A 24 -39.096 -21.483 -37.968 1.00 0.00 C -ATOM 270 CE2 PHE A 24 -38.512 -19.853 -39.626 1.00 0.00 C -ATOM 271 CZ PHE A 24 -38.169 -20.609 -38.521 1.00 0.00 C -ATOM 272 H PHE A 24 -44.514 -21.616 -40.829 1.00 0.00 H -ATOM 273 HA PHE A 24 -43.088 -21.056 -38.394 1.00 0.00 H -ATOM 274 HB2 PHE A 24 -42.178 -21.906 -40.543 1.00 0.00 H -ATOM 275 HB3 PHE A 24 -42.126 -20.344 -41.018 1.00 0.00 H -ATOM 276 HD1 PHE A 24 -41.006 -22.242 -38.140 1.00 0.00 H -ATOM 277 HD2 PHE A 24 -40.020 -19.423 -40.981 1.00 0.00 H -ATOM 278 HE1 PHE A 24 -38.853 -22.034 -37.160 1.00 0.00 H -ATOM 279 HE2 PHE A 24 -37.843 -19.214 -40.040 1.00 0.00 H -ATOM 280 HZ PHE A 24 -37.258 -20.532 -38.116 1.00 0.00 H -ATOM 281 N ARG A 25 -44.202 -18.436 -39.845 1.00 0.00 N -ATOM 282 CA ARG A 25 -44.227 -16.958 -39.847 1.00 0.00 C -ATOM 283 C ARG A 25 -44.605 -16.309 -38.498 1.00 0.00 C -ATOM 284 O ARG A 25 -43.949 -15.370 -38.054 1.00 0.00 O -ATOM 285 CB ARG A 25 -45.162 -16.453 -40.947 1.00 0.00 C -ATOM 286 CG ARG A 25 -44.793 -16.854 -42.368 1.00 0.00 C -ATOM 287 CD ARG A 25 -45.756 -16.320 -43.366 1.00 0.00 C -ATOM 288 NE ARG A 25 -45.406 -16.702 -44.726 1.00 0.00 N -ATOM 289 CZ ARG A 25 -46.114 -16.344 -45.792 1.00 0.00 C -ATOM 290 NH1 ARG A 25 -47.307 -15.772 -45.670 1.00 0.00 N -ATOM 291 NH2 ARG A 25 -45.643 -16.611 -47.008 1.00 0.00 N -ATOM 292 H ARG A 25 -44.840 -19.012 -40.425 1.00 0.00 H -ATOM 293 HA ARG A 25 -43.301 -16.623 -40.112 1.00 0.00 H -ATOM 294 HB2 ARG A 25 -46.083 -16.802 -40.758 1.00 0.00 H -ATOM 295 HB3 ARG A 25 -45.180 -15.451 -40.905 1.00 0.00 H -ATOM 296 HG2 ARG A 25 -43.878 -16.503 -42.576 1.00 0.00 H -ATOM 297 HG3 ARG A 25 -44.782 -17.855 -42.429 1.00 0.00 H -ATOM 298 HD2 ARG A 25 -46.669 -16.673 -43.156 1.00 0.00 H -ATOM 299 HD3 ARG A 25 -45.765 -15.320 -43.303 1.00 0.00 H -ATOM 300 HE ARG A 25 -44.588 -17.264 -44.867 1.00 0.00 H -ATOM 301 HH11 ARG A 25 -47.682 -15.583 -44.763 1.00 0.00 H -ATOM 302 HH12 ARG A 25 -47.830 -15.528 -46.488 1.00 0.00 H -ATOM 303 HH21 ARG A 25 -44.755 -17.059 -47.113 1.00 0.00 H -ATOM 304 HH22 ARG A 25 -46.176 -16.363 -47.816 1.00 0.00 H -ATOM 305 N ASN A 26 -45.666 -16.787 -37.855 1.00 0.00 N -ATOM 306 CA ASN A 26 -46.043 -16.264 -36.538 1.00 0.00 C -ATOM 307 C ASN A 26 -45.375 -17.056 -35.440 1.00 0.00 C -ATOM 308 O ASN A 26 -45.729 -18.215 -35.197 1.00 0.00 O -ATOM 309 CB ASN A 26 -47.557 -16.300 -36.334 1.00 0.00 C -ATOM 310 CG ASN A 26 -47.997 -15.607 -35.051 1.00 0.00 C -ATOM 311 H ASN A 26 -46.184 -17.531 -38.345 1.00 0.00 H -ATOM 312 HA ASN A 26 -45.693 -15.322 -36.488 1.00 0.00 H -ATOM 313 HB2 ASN A 26 -47.992 -15.841 -37.104 1.00 0.00 H -ATOM 314 HB3 ASN A 26 -47.849 -17.252 -36.294 1.00 0.00 H -ATOM 315 OD1 ASN A 26 -47.183 -15.276 -34.189 1.00 0.00 O -ATOM 316 ND2 ASN A 26 -49.301 -15.395 -34.918 1.00 0.00 N -ATOM 317 HD22 ASN A 26 -49.933 -15.691 -35.635 1.00 0.00 H -ATOM 318 HD21 ASN A 26 -49.654 -14.939 -34.100 1.00 0.00 H -ATOM 319 N PHE A 27 -44.453 -16.399 -34.740 1.00 0.00 N -ATOM 320 CA PHE A 27 -43.617 -17.063 -33.744 1.00 0.00 C -ATOM 321 C PHE A 27 -44.398 -17.485 -32.513 1.00 0.00 C -ATOM 322 O PHE A 27 -44.363 -18.656 -32.116 1.00 0.00 O -ATOM 323 CB PHE A 27 -42.469 -16.153 -33.322 1.00 0.00 C -ATOM 324 CG PHE A 27 -41.668 -16.687 -32.172 1.00 0.00 C -ATOM 325 CD1 PHE A 27 -40.747 -17.701 -32.370 1.00 0.00 C -ATOM 326 CD2 PHE A 27 -41.823 -16.166 -30.894 1.00 0.00 C -ATOM 327 CE1 PHE A 27 -40.009 -18.200 -31.312 1.00 0.00 C -ATOM 328 CE2 PHE A 27 -41.083 -16.659 -29.832 1.00 0.00 C -ATOM 329 CZ PHE A 27 -40.176 -17.679 -30.044 1.00 0.00 C -ATOM 330 H PHE A 27 -44.381 -15.385 -34.962 1.00 0.00 H -ATOM 331 HA PHE A 27 -43.267 -17.910 -34.175 1.00 0.00 H -ATOM 332 HB2 PHE A 27 -41.862 -16.050 -34.096 1.00 0.00 H -ATOM 333 HB3 PHE A 27 -42.854 -15.284 -33.049 1.00 0.00 H -ATOM 334 HD1 PHE A 27 -40.610 -18.077 -33.283 1.00 0.00 H -ATOM 335 HD2 PHE A 27 -42.478 -15.424 -30.740 1.00 0.00 H -ATOM 336 HE1 PHE A 27 -39.350 -18.948 -31.475 1.00 0.00 H -ATOM 337 HE2 PHE A 27 -41.213 -16.269 -28.906 1.00 0.00 H -ATOM 338 HZ PHE A 27 -39.638 -18.043 -29.281 1.00 0.00 H -ATOM 339 N SER A 28 -45.104 -16.535 -31.909 1.00 0.00 N -ATOM 340 CA SER A 28 -45.823 -16.808 -30.673 1.00 0.00 C -ATOM 341 C SER A 28 -46.877 -17.893 -30.846 1.00 0.00 C -ATOM 342 O SER A 28 -47.139 -18.661 -29.918 1.00 0.00 O -ATOM 343 CB SER A 28 -46.462 -15.538 -30.135 1.00 0.00 C -ATOM 344 OG SER A 28 -45.487 -14.759 -29.461 1.00 0.00 O -ATOM 345 H SER A 28 -45.097 -15.615 -32.380 1.00 0.00 H -ATOM 346 HA SER A 28 -45.154 -17.133 -29.986 1.00 0.00 H -ATOM 347 HB2 SER A 28 -46.828 -15.012 -30.891 1.00 0.00 H -ATOM 348 HB3 SER A 28 -47.178 -15.781 -29.494 1.00 0.00 H -ATOM 349 HG SER A 28 -45.638 -14.817 -28.475 1.00 0.00 H -ATOM 350 N ARG A 29 -47.495 -17.964 -32.016 1.00 0.00 N -ATOM 351 CA ARG A 29 -48.508 -18.993 -32.202 1.00 0.00 C -ATOM 352 C ARG A 29 -47.862 -20.378 -32.340 1.00 0.00 C -ATOM 353 O ARG A 29 -48.422 -21.370 -31.867 1.00 0.00 O -ATOM 354 CB ARG A 29 -49.408 -18.700 -33.403 1.00 0.00 C -ATOM 355 CG ARG A 29 -50.509 -19.747 -33.544 1.00 0.00 C -ATOM 356 CD ARG A 29 -51.516 -19.411 -34.619 1.00 0.00 C -ATOM 357 NE ARG A 29 -51.034 -18.362 -35.504 1.00 0.00 N -ATOM 358 CZ ARG A 29 -51.801 -17.388 -35.981 1.00 0.00 C -ATOM 359 NH1 ARG A 29 -53.089 -17.343 -35.655 1.00 0.00 N -ATOM 360 NH2 ARG A 29 -51.285 -16.463 -36.787 1.00 0.00 N -ATOM 361 H ARG A 29 -47.218 -17.285 -32.719 1.00 0.00 H -ATOM 362 HA ARG A 29 -49.115 -19.006 -31.400 1.00 0.00 H -ATOM 363 HB2 ARG A 29 -49.834 -17.823 -33.268 1.00 0.00 H -ATOM 364 HB3 ARG A 29 -48.858 -18.722 -34.219 1.00 0.00 H -ATOM 365 HG2 ARG A 29 -50.092 -20.633 -33.767 1.00 0.00 H -ATOM 366 HG3 ARG A 29 -50.996 -19.829 -32.670 1.00 0.00 H -ATOM 367 HD2 ARG A 29 -51.692 -20.236 -35.151 1.00 0.00 H -ATOM 368 HD3 ARG A 29 -52.356 -19.108 -34.175 1.00 0.00 H -ATOM 369 HE ARG A 29 -50.066 -18.374 -35.771 1.00 0.00 H -ATOM 370 HH11 ARG A 29 -53.493 -18.014 -35.042 1.00 0.00 H -ATOM 371 HH12 ARG A 29 -53.670 -16.611 -36.037 1.00 0.00 H -ATOM 372 HH21 ARG A 29 -50.308 -16.499 -37.013 1.00 0.00 H -ATOM 373 HH22 ARG A 29 -51.861 -15.743 -37.160 1.00 0.00 H -ATOM 374 N TYR A 30 -46.674 -20.455 -32.937 1.00 0.00 N -ATOM 375 CA TYR A 30 -46.027 -21.765 -33.043 1.00 0.00 C -ATOM 376 C TYR A 30 -45.566 -22.257 -31.659 1.00 0.00 C -ATOM 377 O TYR A 30 -45.611 -23.459 -31.364 1.00 0.00 O -ATOM 378 CB TYR A 30 -44.846 -21.753 -34.015 1.00 0.00 C -ATOM 379 CG TYR A 30 -44.579 -23.151 -34.543 1.00 0.00 C -ATOM 380 CD1 TYR A 30 -45.454 -23.740 -35.443 1.00 0.00 C -ATOM 381 CD2 TYR A 30 -43.500 -23.904 -34.086 1.00 0.00 C -ATOM 382 CE1 TYR A 30 -45.247 -25.026 -35.908 1.00 0.00 C -ATOM 383 CE2 TYR A 30 -43.280 -25.201 -34.551 1.00 0.00 C -ATOM 384 CZ TYR A 30 -44.160 -25.752 -35.462 1.00 0.00 C -ATOM 385 OH TYR A 30 -43.962 -27.034 -35.933 1.00 0.00 O -ATOM 386 H TYR A 30 -46.285 -19.585 -33.287 1.00 0.00 H -ATOM 387 HA TYR A 30 -46.698 -22.423 -33.395 1.00 0.00 H -ATOM 388 HB2 TYR A 30 -45.071 -21.173 -34.775 1.00 0.00 H -ATOM 389 HB3 TYR A 30 -44.046 -21.447 -33.533 1.00 0.00 H -ATOM 390 HD1 TYR A 30 -46.254 -23.225 -35.764 1.00 0.00 H -ATOM 391 HD2 TYR A 30 -42.873 -23.512 -33.417 1.00 0.00 H -ATOM 392 HE1 TYR A 30 -45.885 -25.431 -36.570 1.00 0.00 H -ATOM 393 HE2 TYR A 30 -42.494 -25.721 -34.226 1.00 0.00 H -ATOM 394 HH TYR A 30 -43.067 -27.086 -36.370 1.00 0.00 H -ATOM 395 N ILE A 31 -45.104 -21.329 -30.823 1.00 0.00 N -ATOM 396 CA ILE A 31 -44.746 -21.657 -29.446 1.00 0.00 C -ATOM 397 C ILE A 31 -45.945 -22.187 -28.691 1.00 0.00 C -ATOM 398 O ILE A 31 -45.851 -23.173 -27.959 1.00 0.00 O -ATOM 399 CB ILE A 31 -44.193 -20.442 -28.683 1.00 0.00 C -ATOM 400 CG1 ILE A 31 -42.880 -19.964 -29.310 1.00 0.00 C -ATOM 401 CG2 ILE A 31 -43.980 -20.796 -27.220 1.00 0.00 C -ATOM 402 CD1 ILE A 31 -41.807 -21.056 -29.380 1.00 0.00 C -ATOM 403 H ILE A 31 -45.023 -20.378 -31.226 1.00 0.00 H -ATOM 404 HA ILE A 31 -44.080 -22.408 -29.502 1.00 0.00 H -ATOM 405 HB ILE A 31 -44.856 -19.704 -28.757 1.00 0.00 H -ATOM 406 HG12 ILE A 31 -43.065 -19.642 -30.233 1.00 0.00 H -ATOM 407 HG13 ILE A 31 -42.524 -19.211 -28.764 1.00 0.00 H -ATOM 408 HG21 ILE A 31 -43.657 -19.991 -26.725 1.00 0.00 H -ATOM 409 HG22 ILE A 31 -44.842 -21.106 -26.822 1.00 0.00 H -ATOM 410 HG23 ILE A 31 -43.301 -21.525 -27.148 1.00 0.00 H -ATOM 411 HD11 ILE A 31 -42.151 -21.810 -29.931 1.00 0.00 H -ATOM 412 HD12 ILE A 31 -40.987 -20.675 -29.796 1.00 0.00 H -ATOM 413 HD13 ILE A 31 -41.607 -21.370 -28.456 1.00 0.00 H -ATOM 414 N ALA A 32 -47.080 -21.527 -28.894 1.00 0.00 N -ATOM 415 CA ALA A 32 -48.339 -21.944 -28.292 1.00 0.00 C -ATOM 416 C ALA A 32 -48.775 -23.316 -28.825 1.00 0.00 C -ATOM 417 O ALA A 32 -49.224 -24.162 -28.067 1.00 0.00 O -ATOM 418 CB ALA A 32 -49.413 -20.901 -28.560 1.00 0.00 C -ATOM 419 H ALA A 32 -46.992 -20.694 -29.515 1.00 0.00 H -ATOM 420 HA ALA A 32 -48.218 -22.017 -27.295 1.00 0.00 H -ATOM 421 HB1 ALA A 32 -48.984 -20.012 -28.717 1.00 0.00 H -ATOM 422 HB2 ALA A 32 -49.940 -21.163 -29.369 1.00 0.00 H -ATOM 423 HB3 ALA A 32 -50.024 -20.840 -27.771 1.00 0.00 H -ATOM 424 N TYR A 33 -48.608 -23.521 -30.129 1.00 0.00 N -ATOM 425 CA TYR A 33 -48.889 -24.801 -30.777 1.00 0.00 C -ATOM 426 C TYR A 33 -48.100 -25.959 -30.150 1.00 0.00 C -ATOM 427 O TYR A 33 -48.678 -26.973 -29.763 1.00 0.00 O -ATOM 428 CB TYR A 33 -48.573 -24.720 -32.281 1.00 0.00 C -ATOM 429 CG TYR A 33 -48.541 -26.077 -32.959 1.00 0.00 C -ATOM 430 CD1 TYR A 33 -49.723 -26.766 -33.251 1.00 0.00 C -ATOM 431 CD2 TYR A 33 -47.331 -26.689 -33.277 1.00 0.00 C -ATOM 432 CE1 TYR A 33 -49.698 -28.016 -33.859 1.00 0.00 C -ATOM 433 CE2 TYR A 33 -47.294 -27.949 -33.879 1.00 0.00 C -ATOM 434 CZ TYR A 33 -48.480 -28.608 -34.165 1.00 0.00 C -ATOM 435 OH TYR A 33 -48.445 -29.856 -34.762 1.00 0.00 O -ATOM 436 H TYR A 33 -48.257 -22.685 -30.653 1.00 0.00 H -ATOM 437 HA TYR A 33 -49.874 -25.003 -30.668 1.00 0.00 H -ATOM 438 HB2 TYR A 33 -49.275 -24.170 -32.716 1.00 0.00 H -ATOM 439 HB3 TYR A 33 -47.681 -24.298 -32.388 1.00 0.00 H -ATOM 440 HD1 TYR A 33 -50.604 -26.351 -33.017 1.00 0.00 H -ATOM 441 HD2 TYR A 33 -46.474 -26.221 -33.074 1.00 0.00 H -ATOM 442 HE1 TYR A 33 -50.554 -28.487 -34.076 1.00 0.00 H -ATOM 443 HE2 TYR A 33 -46.417 -28.371 -34.101 1.00 0.00 H -ATOM 444 HH TYR A 33 -48.712 -30.543 -34.091 1.00 0.00 H -ATOM 445 N ILE A 34 -46.787 -25.806 -30.016 1.00 0.00 N -ATOM 446 CA ILE A 34 -45.985 -26.900 -29.482 1.00 0.00 C -ATOM 447 C ILE A 34 -46.246 -27.159 -27.999 1.00 0.00 C -ATOM 448 O ILE A 34 -45.935 -28.234 -27.481 1.00 0.00 O -ATOM 449 CB ILE A 34 -44.486 -26.665 -29.709 1.00 0.00 C -ATOM 450 CG1 ILE A 34 -43.944 -25.524 -28.864 1.00 0.00 C -ATOM 451 CG2 ILE A 34 -44.217 -26.415 -31.166 1.00 0.00 C -ATOM 452 CD1 ILE A 34 -42.465 -25.276 -29.128 1.00 0.00 C -ATOM 453 H ILE A 34 -46.410 -24.899 -30.306 1.00 0.00 H -ATOM 454 HA ILE A 34 -46.278 -27.734 -29.974 1.00 0.00 H -ATOM 455 HB ILE A 34 -44.001 -27.504 -29.449 1.00 0.00 H -ATOM 456 HG12 ILE A 34 -44.448 -24.698 -29.075 1.00 0.00 H -ATOM 457 HG13 ILE A 34 -44.058 -25.754 -27.906 1.00 0.00 H -ATOM 458 HG21 ILE A 34 -43.231 -26.339 -31.325 1.00 0.00 H -ATOM 459 HG22 ILE A 34 -44.577 -27.171 -31.716 1.00 0.00 H -ATOM 460 HG23 ILE A 34 -44.659 -25.564 -31.456 1.00 0.00 H -ATOM 461 HD11 ILE A 34 -42.340 -25.044 -30.090 1.00 0.00 H -ATOM 462 HD12 ILE A 34 -42.153 -24.522 -28.554 1.00 0.00 H -ATOM 463 HD13 ILE A 34 -41.951 -26.103 -28.909 1.00 0.00 H -ATOM 464 N GLU A 35 -46.809 -26.183 -27.300 1.00 0.00 N -ATOM 465 CA GLU A 35 -47.196 -26.415 -25.911 1.00 0.00 C -ATOM 466 C GLU A 35 -48.526 -27.203 -25.838 1.00 0.00 C -ATOM 467 O GLU A 35 -48.777 -27.947 -24.888 1.00 0.00 O -ATOM 468 CB GLU A 35 -47.298 -25.084 -25.177 1.00 0.00 C -ATOM 469 CG GLU A 35 -45.926 -24.400 -24.992 1.00 0.00 C -ATOM 470 CD GLU A 35 -45.869 -23.483 -23.784 1.00 0.00 C -ATOM 471 OE1 GLU A 35 -46.948 -23.129 -23.269 1.00 0.00 O -ATOM 472 OE2 GLU A 35 -44.750 -23.122 -23.341 1.00 0.00 O -ATOM 473 H GLU A 35 -46.942 -25.295 -27.795 1.00 0.00 H -ATOM 474 HA GLU A 35 -46.482 -26.938 -25.438 1.00 0.00 H -ATOM 475 HB2 GLU A 35 -47.849 -24.479 -25.711 1.00 0.00 H -ATOM 476 HB3 GLU A 35 -47.657 -25.250 -24.285 1.00 0.00 H -ATOM 477 HG2 GLU A 35 -45.255 -25.107 -24.868 1.00 0.00 H -ATOM 478 HG3 GLU A 35 -45.752 -23.857 -25.792 1.00 0.00 H -ATOM 479 N SER A 36 -49.357 -27.074 -26.867 1.00 0.00 N -ATOM 480 CA SER A 36 -50.582 -27.871 -26.929 1.00 0.00 C -ATOM 481 C SER A 36 -50.225 -29.311 -27.267 1.00 0.00 C -ATOM 482 O SER A 36 -50.987 -30.232 -27.007 1.00 0.00 O -ATOM 483 CB SER A 36 -51.538 -27.330 -27.978 1.00 0.00 C -ATOM 484 OG SER A 36 -50.902 -27.322 -29.243 1.00 0.00 O -ATOM 485 H SER A 36 -49.076 -26.394 -27.585 1.00 0.00 H -ATOM 486 HA SER A 36 -51.005 -27.860 -26.023 1.00 0.00 H -ATOM 487 HB2 SER A 36 -52.337 -27.914 -28.022 1.00 0.00 H -ATOM 488 HB3 SER A 36 -51.791 -26.402 -27.738 1.00 0.00 H -ATOM 489 HG SER A 36 -49.934 -27.102 -29.129 1.00 0.00 H -ATOM 490 N GLN A 37 -49.042 -29.484 -27.840 1.00 0.00 N -ATOM 491 CA GLN A 37 -48.489 -30.799 -28.091 1.00 0.00 C -ATOM 492 C GLN A 37 -47.688 -31.326 -26.909 1.00 0.00 C -ATOM 493 O GLN A 37 -47.118 -32.412 -26.997 1.00 0.00 O -ATOM 494 CB GLN A 37 -47.609 -30.769 -29.342 1.00 0.00 C -ATOM 495 CG GLN A 37 -48.267 -30.145 -30.566 1.00 0.00 C -ATOM 496 CD GLN A 37 -49.475 -30.931 -31.043 1.00 0.00 C -ATOM 497 OE1 GLN A 37 -49.490 -31.471 -32.149 1.00 0.00 O -ATOM 498 NE2 GLN A 37 -50.503 -30.982 -30.211 1.00 0.00 N -ATOM 499 H GLN A 37 -48.550 -28.597 -28.091 1.00 0.00 H -ATOM 500 HA GLN A 37 -49.258 -31.439 -28.249 1.00 0.00 H -ATOM 501 HB2 GLN A 37 -46.776 -30.246 -29.137 1.00 0.00 H -ATOM 502 HB3 GLN A 37 -47.350 -31.711 -29.576 1.00 0.00 H -ATOM 503 HG2 GLN A 37 -48.561 -29.219 -30.334 1.00 0.00 H -ATOM 504 HG3 GLN A 37 -47.597 -30.109 -31.306 1.00 0.00 H -ATOM 505 HE21 GLN A 37 -51.357 -31.479 -30.466 1.00 0.00 H -ATOM 506 HE22 GLN A 37 -50.433 -30.517 -29.308 1.00 0.00 H -ATOM 507 N GLY A 38 -47.612 -30.548 -25.827 1.00 0.00 N -ATOM 508 CA GLY A 38 -46.921 -30.972 -24.613 1.00 0.00 C -ATOM 509 C GLY A 38 -45.391 -30.930 -24.656 1.00 0.00 C -ATOM 510 O GLY A 38 -44.731 -31.485 -23.772 1.00 0.00 O -ATOM 511 H GLY A 38 -48.083 -29.625 -25.925 1.00 0.00 H -ATOM 512 HA2 GLY A 38 -47.243 -30.393 -23.826 1.00 0.00 H -ATOM 513 HA3 GLY A 38 -47.216 -31.929 -24.378 1.00 0.00 H -ATOM 514 N ALA A 39 -44.827 -30.299 -25.687 1.00 0.00 N -ATOM 515 CA ALA A 39 -43.373 -30.145 -25.815 1.00 0.00 C -ATOM 516 C ALA A 39 -42.744 -29.577 -24.553 1.00 0.00 C -ATOM 517 O ALA A 39 -41.613 -29.933 -24.190 1.00 0.00 O -ATOM 518 CB ALA A 39 -43.026 -29.249 -27.007 1.00 0.00 C -ATOM 519 H ALA A 39 -45.501 -29.927 -26.389 1.00 0.00 H -ATOM 520 HA ALA A 39 -42.970 -31.055 -25.998 1.00 0.00 H -ATOM 521 HB1 ALA A 39 -43.795 -29.235 -27.643 1.00 0.00 H -ATOM 522 HB2 ALA A 39 -42.842 -28.324 -26.681 1.00 0.00 H -ATOM 523 HB3 ALA A 39 -42.217 -29.610 -27.466 1.00 0.00 H -ATOM 524 N HIS A 40 -43.500 -28.737 -23.855 1.00 0.00 N -ATOM 525 CA HIS A 40 -42.960 -27.996 -22.729 1.00 0.00 C -ATOM 526 C HIS A 40 -42.692 -28.907 -21.552 1.00 0.00 C -ATOM 527 O HIS A 40 -41.955 -28.536 -20.641 1.00 0.00 O -ATOM 528 CB HIS A 40 -43.915 -26.861 -22.321 1.00 0.00 C -ATOM 529 CG HIS A 40 -45.283 -27.332 -21.931 1.00 0.00 C -ATOM 530 H HIS A 40 -44.482 -28.661 -24.178 1.00 0.00 H -ATOM 531 HA HIS A 40 -42.087 -27.576 -23.013 1.00 0.00 H -ATOM 532 HB2 HIS A 40 -43.515 -26.366 -21.542 1.00 0.00 H -ATOM 533 HB3 HIS A 40 -44.007 -26.223 -23.093 1.00 0.00 H -ATOM 534 ND1 HIS A 40 -46.193 -27.809 -22.849 1.00 0.00 N -ATOM 535 CD2 HIS A 40 -45.883 -27.431 -20.722 1.00 0.00 C -ATOM 536 CE1 HIS A 40 -47.311 -28.146 -22.227 1.00 0.00 C -ATOM 537 NE2 HIS A 40 -47.145 -27.937 -20.934 1.00 0.00 N -ATOM 538 HD2 HIS A 40 -45.488 -27.184 -19.841 1.00 0.00 H -ATOM 539 HE1 HIS A 40 -48.136 -28.496 -22.660 1.00 0.00 H -ATOM 540 HE2 HIS A 40 -47.825 -28.118 -20.222 1.00 0.00 H -ATOM 541 N ARG A 41 -43.274 -30.104 -21.574 1.00 0.00 N -ATOM 542 CA ARG A 41 -43.150 -31.016 -20.445 1.00 0.00 C -ATOM 543 C ARG A 41 -41.733 -31.575 -20.360 1.00 0.00 C -ATOM 544 O ARG A 41 -41.319 -32.058 -19.303 1.00 0.00 O -ATOM 545 CB ARG A 41 -44.185 -32.159 -20.515 1.00 0.00 C -ATOM 546 CG ARG A 41 -45.640 -31.669 -20.430 1.00 0.00 C -ATOM 547 CD ARG A 41 -46.687 -32.788 -20.259 1.00 0.00 C -ATOM 548 NE ARG A 41 -46.514 -33.506 -19.002 1.00 0.00 N -ATOM 549 CZ ARG A 41 -47.211 -34.585 -18.662 1.00 0.00 C -ATOM 550 NH1 ARG A 41 -48.131 -35.064 -19.487 1.00 0.00 N -ATOM 551 NH2 ARG A 41 -46.996 -35.176 -17.494 1.00 0.00 N -ATOM 552 H ARG A 41 -43.803 -30.320 -22.434 1.00 0.00 H -ATOM 553 HA ARG A 41 -43.348 -30.514 -19.596 1.00 0.00 H -ATOM 554 HB2 ARG A 41 -44.071 -32.628 -21.379 1.00 0.00 H -ATOM 555 HB3 ARG A 41 -44.024 -32.770 -19.753 1.00 0.00 H -ATOM 556 HG2 ARG A 41 -45.732 -31.043 -19.648 1.00 0.00 H -ATOM 557 HG3 ARG A 41 -45.868 -31.165 -21.271 1.00 0.00 H -ATOM 558 HD2 ARG A 41 -47.585 -32.363 -20.282 1.00 0.00 H -ATOM 559 HD3 ARG A 41 -46.580 -33.416 -21.022 1.00 0.00 H -ATOM 560 HE ARG A 41 -45.826 -33.165 -18.353 1.00 0.00 H -ATOM 561 HH11 ARG A 41 -48.303 -34.645 -20.374 1.00 0.00 H -ATOM 562 HH12 ARG A 41 -48.670 -35.873 -19.213 1.00 0.00 H -ATOM 563 HH21 ARG A 41 -46.290 -34.814 -16.879 1.00 0.00 H -ATOM 564 HH22 ARG A 41 -47.529 -35.975 -17.227 1.00 0.00 H -ATOM 565 N ALA A 42 -40.998 -31.546 -21.465 1.00 0.00 N -ATOM 566 CA ALA A 42 -39.582 -31.977 -21.444 1.00 0.00 C -ATOM 567 C ALA A 42 -38.621 -30.861 -21.008 1.00 0.00 C -ATOM 568 O ALA A 42 -37.477 -31.129 -20.656 1.00 0.00 O -ATOM 569 CB ALA A 42 -39.155 -32.501 -22.804 1.00 0.00 C -ATOM 570 H ALA A 42 -41.474 -31.211 -22.313 1.00 0.00 H -ATOM 571 HA ALA A 42 -39.495 -32.748 -20.794 1.00 0.00 H -ATOM 572 HB1 ALA A 42 -38.982 -31.733 -23.421 1.00 0.00 H -ATOM 573 HB2 ALA A 42 -38.320 -33.043 -22.708 1.00 0.00 H -ATOM 574 HB3 ALA A 42 -39.880 -33.075 -23.186 1.00 0.00 H -ATOM 575 N GLY A 43 -39.071 -29.609 -21.059 1.00 0.00 N -ATOM 576 CA GLY A 43 -38.224 -28.484 -20.680 1.00 0.00 C -ATOM 577 C GLY A 43 -37.439 -27.962 -21.864 1.00 0.00 C -ATOM 578 O GLY A 43 -36.857 -26.871 -21.811 1.00 0.00 O -ATOM 579 H GLY A 43 -40.049 -29.509 -21.383 1.00 0.00 H -ATOM 580 HA2 GLY A 43 -38.800 -27.744 -20.305 1.00 0.00 H -ATOM 581 HA3 GLY A 43 -37.585 -28.777 -19.955 1.00 0.00 H -ATOM 582 N LEU A 44 -37.465 -28.727 -22.954 1.00 0.00 N -ATOM 583 CA LEU A 44 -36.636 -28.447 -24.123 1.00 0.00 C -ATOM 584 C LEU A 44 -37.236 -29.061 -25.378 1.00 0.00 C -ATOM 585 O LEU A 44 -37.622 -30.230 -25.374 1.00 0.00 O -ATOM 586 CB LEU A 44 -35.230 -29.007 -23.884 1.00 0.00 C -ATOM 587 CG LEU A 44 -34.079 -28.769 -24.845 1.00 0.00 C -ATOM 588 CD1 LEU A 44 -33.741 -27.310 -24.918 1.00 0.00 C -ATOM 589 CD2 LEU A 44 -32.847 -29.585 -24.380 1.00 0.00 C -ATOM 590 H LEU A 44 -38.122 -29.534 -22.900 1.00 0.00 H -ATOM 591 HA LEU A 44 -36.586 -27.449 -24.248 1.00 0.00 H -ATOM 592 HB2 LEU A 44 -34.926 -28.666 -22.964 1.00 0.00 H -ATOM 593 HB3 LEU A 44 -35.328 -30.023 -23.780 1.00 0.00 H -ATOM 594 HG LEU A 44 -34.342 -29.103 -25.755 1.00 0.00 H -ATOM 595 HD11 LEU A 44 -33.474 -26.971 -24.011 1.00 0.00 H -ATOM 596 HD12 LEU A 44 -32.979 -27.163 -25.556 1.00 0.00 H -ATOM 597 HD13 LEU A 44 -34.536 -26.787 -25.238 1.00 0.00 H -ATOM 598 HD21 LEU A 44 -33.087 -30.552 -24.371 1.00 0.00 H -ATOM 599 HD22 LEU A 44 -32.097 -29.424 -25.015 1.00 0.00 H -ATOM 600 HD23 LEU A 44 -32.591 -29.287 -23.464 1.00 0.00 H -ATOM 601 N ALA A 45 -37.283 -28.292 -26.460 1.00 0.00 N -ATOM 602 CA ALA A 45 -37.802 -28.782 -27.733 1.00 0.00 C -ATOM 603 C ALA A 45 -36.908 -28.279 -28.852 1.00 0.00 C -ATOM 604 O ALA A 45 -36.360 -27.181 -28.768 1.00 0.00 O -ATOM 605 CB ALA A 45 -39.246 -28.320 -27.944 1.00 0.00 C -ATOM 606 H ALA A 45 -36.924 -27.325 -26.324 1.00 0.00 H -ATOM 607 HA ALA A 45 -37.782 -29.781 -27.727 1.00 0.00 H -ATOM 608 HB1 ALA A 45 -39.671 -28.150 -27.057 1.00 0.00 H -ATOM 609 HB2 ALA A 45 -39.248 -27.480 -28.483 1.00 0.00 H -ATOM 610 HB3 ALA A 45 -39.752 -29.031 -28.428 1.00 0.00 H -ATOM 611 N LYS A 46 -36.789 -29.059 -29.918 1.00 0.00 N -ATOM 612 CA LYS A 46 -35.987 -28.645 -31.072 1.00 0.00 C -ATOM 613 C LYS A 46 -36.886 -28.291 -32.228 1.00 0.00 C -ATOM 614 O LYS A 46 -37.865 -28.980 -32.469 1.00 0.00 O -ATOM 615 CB LYS A 46 -35.037 -29.755 -31.515 1.00 0.00 C -ATOM 616 CG LYS A 46 -34.332 -29.435 -32.813 1.00 0.00 C -ATOM 617 CD LYS A 46 -33.764 -30.688 -33.448 1.00 0.00 C -ATOM 618 CE LYS A 46 -32.722 -31.309 -32.553 1.00 0.00 C -ATOM 619 NZ LYS A 46 -32.015 -32.429 -33.226 1.00 0.00 N -ATOM 620 H LYS A 46 -37.295 -29.958 -29.868 1.00 0.00 H -ATOM 621 HA LYS A 46 -35.447 -27.838 -30.812 1.00 0.00 H -ATOM 622 HB2 LYS A 46 -34.353 -29.881 -30.805 1.00 0.00 H -ATOM 623 HB3 LYS A 46 -35.567 -30.587 -31.638 1.00 0.00 H -ATOM 624 HG2 LYS A 46 -34.983 -29.018 -33.447 1.00 0.00 H -ATOM 625 HG3 LYS A 46 -33.585 -28.795 -32.634 1.00 0.00 H -ATOM 626 HD2 LYS A 46 -34.500 -31.340 -33.586 1.00 0.00 H -ATOM 627 HD3 LYS A 46 -33.342 -30.447 -34.314 1.00 0.00 H -ATOM 628 HE2 LYS A 46 -32.051 -30.608 -32.292 1.00 0.00 H -ATOM 629 HE3 LYS A 46 -33.165 -31.655 -31.720 1.00 0.00 H -ATOM 630 HZ1 LYS A 46 -32.679 -32.999 -33.710 1.00 0.00 H -ATOM 631 HZ2 LYS A 46 -31.353 -32.060 -33.879 1.00 0.00 H -ATOM 632 HZ3 LYS A 46 -31.537 -32.980 -32.542 1.00 0.00 H -ATOM 633 N VAL A 47 -36.562 -27.229 -32.960 1.00 0.00 N -ATOM 634 CA VAL A 47 -37.417 -26.863 -34.075 1.00 0.00 C -ATOM 635 C VAL A 47 -36.620 -26.700 -35.336 1.00 0.00 C -ATOM 636 O VAL A 47 -35.653 -25.936 -35.373 1.00 0.00 O -ATOM 637 CB VAL A 47 -38.185 -25.574 -33.804 1.00 0.00 C -ATOM 638 CG1 VAL A 47 -38.914 -25.151 -35.056 1.00 0.00 C -ATOM 639 CG2 VAL A 47 -39.173 -25.798 -32.692 1.00 0.00 C -ATOM 640 H VAL A 47 -35.717 -26.732 -32.683 1.00 0.00 H -ATOM 641 HA VAL A 47 -38.084 -27.609 -34.213 1.00 0.00 H -ATOM 642 HB VAL A 47 -37.524 -24.862 -33.595 1.00 0.00 H -ATOM 643 HG11 VAL A 47 -38.263 -24.776 -35.719 1.00 0.00 H -ATOM 644 HG12 VAL A 47 -39.378 -25.941 -35.463 1.00 0.00 H -ATOM 645 HG13 VAL A 47 -39.595 -24.450 -34.833 1.00 0.00 H -ATOM 646 HG21 VAL A 47 -39.756 -26.585 -32.910 1.00 0.00 H -ATOM 647 HG22 VAL A 47 -38.684 -25.977 -31.835 1.00 0.00 H -ATOM 648 HG23 VAL A 47 -39.747 -24.984 -32.580 1.00 0.00 H -ATOM 649 N VAL A 48 -37.019 -27.430 -36.372 1.00 0.00 N -ATOM 650 CA VAL A 48 -36.303 -27.378 -37.639 1.00 0.00 C -ATOM 651 C VAL A 48 -37.068 -26.540 -38.664 1.00 0.00 C -ATOM 652 O VAL A 48 -38.180 -26.900 -39.064 1.00 0.00 O -ATOM 653 CB VAL A 48 -36.057 -28.798 -38.182 1.00 0.00 C -ATOM 654 CG1 VAL A 48 -35.117 -28.755 -39.379 1.00 0.00 C -ATOM 655 CG2 VAL A 48 -35.496 -29.678 -37.069 1.00 0.00 C -ATOM 656 H VAL A 48 -37.852 -28.016 -36.204 1.00 0.00 H -ATOM 657 HA VAL A 48 -35.414 -26.934 -37.482 1.00 0.00 H -ATOM 658 HB VAL A 48 -36.927 -29.153 -38.508 1.00 0.00 H -ATOM 659 HG11 VAL A 48 -35.188 -27.864 -39.827 1.00 0.00 H -ATOM 660 HG12 VAL A 48 -34.177 -28.898 -39.070 1.00 0.00 H -ATOM 661 HG13 VAL A 48 -35.368 -29.474 -40.027 1.00 0.00 H -ATOM 662 HG21 VAL A 48 -36.224 -29.888 -36.418 1.00 0.00 H -ATOM 663 HG22 VAL A 48 -35.143 -30.524 -37.466 1.00 0.00 H -ATOM 664 HG23 VAL A 48 -34.758 -29.189 -36.605 1.00 0.00 H -ATOM 665 N PRO A 49 -36.478 -25.407 -39.078 1.00 0.00 N -ATOM 666 CA PRO A 49 -37.156 -24.500 -40.005 1.00 0.00 C -ATOM 667 C PRO A 49 -37.236 -25.113 -41.392 1.00 0.00 C -ATOM 668 O PRO A 49 -36.437 -26.003 -41.689 1.00 0.00 O -ATOM 669 CB PRO A 49 -36.262 -23.251 -39.998 1.00 0.00 C -ATOM 670 CG PRO A 49 -34.928 -23.748 -39.605 1.00 0.00 C -ATOM 671 CD PRO A 49 -35.156 -24.898 -38.673 1.00 0.00 C -ATOM 672 HA PRO A 49 -38.072 -24.261 -39.664 1.00 0.00 H -ATOM 673 HB2 PRO A 49 -36.244 -22.831 -40.911 1.00 0.00 H -ATOM 674 HB3 PRO A 49 -36.612 -22.576 -39.341 1.00 0.00 H -ATOM 675 HG2 PRO A 49 -34.402 -24.046 -40.418 1.00 0.00 H -ATOM 676 HG3 PRO A 49 -34.394 -23.018 -39.149 1.00 0.00 H -ATOM 677 HD2 PRO A 49 -34.459 -25.608 -38.785 1.00 0.00 H -ATOM 678 HD3 PRO A 49 -35.174 -24.601 -37.716 1.00 0.00 H -ATOM 679 N PRO A 50 -38.190 -24.659 -42.223 1.00 0.00 N -ATOM 680 CA PRO A 50 -38.289 -25.200 -43.579 1.00 0.00 C -ATOM 681 C PRO A 50 -36.990 -24.952 -44.322 1.00 0.00 C -ATOM 682 O PRO A 50 -36.309 -23.970 -44.010 1.00 0.00 O -ATOM 683 CB PRO A 50 -39.442 -24.408 -44.196 1.00 0.00 C -ATOM 684 CG PRO A 50 -40.219 -23.877 -43.021 1.00 0.00 C -ATOM 685 CD PRO A 50 -39.197 -23.612 -41.971 1.00 0.00 C -ATOM 686 HA PRO A 50 -38.512 -26.176 -43.558 1.00 0.00 H -ATOM 687 HB2 PRO A 50 -39.096 -23.654 -44.760 1.00 0.00 H -ATOM 688 HB3 PRO A 50 -40.019 -25.000 -44.763 1.00 0.00 H -ATOM 689 HG2 PRO A 50 -40.705 -23.038 -43.281 1.00 0.00 H -ATOM 690 HG3 PRO A 50 -40.890 -24.559 -42.717 1.00 0.00 H -ATOM 691 HD2 PRO A 50 -38.787 -22.706 -42.069 1.00 0.00 H -ATOM 692 HD3 PRO A 50 -39.575 -23.708 -41.049 1.00 0.00 H -ATOM 693 N LYS A 51 -36.674 -25.805 -45.296 1.00 0.00 N -ATOM 694 CA LYS A 51 -35.439 -25.688 -46.074 1.00 0.00 C -ATOM 695 C LYS A 51 -35.435 -24.401 -46.898 1.00 0.00 C -ATOM 696 O LYS A 51 -34.381 -23.917 -47.323 1.00 0.00 O -ATOM 697 CB LYS A 51 -35.257 -26.908 -46.983 1.00 0.00 C -ATOM 698 CG LYS A 51 -35.164 -28.238 -46.248 1.00 0.00 C -ATOM 699 CD LYS A 51 -34.983 -29.399 -47.210 1.00 0.00 C -ATOM 700 CE LYS A 51 -34.889 -30.731 -46.503 1.00 0.00 C -ATOM 701 NZ LYS A 51 -34.713 -31.834 -47.481 1.00 0.00 N -ATOM 702 H LYS A 51 -37.377 -26.558 -45.456 1.00 0.00 H -ATOM 703 HA LYS A 51 -34.657 -25.668 -45.441 1.00 0.00 H -ATOM 704 HB2 LYS A 51 -36.036 -26.949 -47.608 1.00 0.00 H -ATOM 705 HB3 LYS A 51 -34.416 -26.780 -47.510 1.00 0.00 H -ATOM 706 HG2 LYS A 51 -34.382 -28.210 -45.623 1.00 0.00 H -ATOM 707 HG3 LYS A 51 -36.004 -28.379 -45.722 1.00 0.00 H -ATOM 708 HD2 LYS A 51 -35.765 -29.422 -47.835 1.00 0.00 H -ATOM 709 HD3 LYS A 51 -34.143 -29.254 -47.735 1.00 0.00 H -ATOM 710 HE2 LYS A 51 -34.106 -30.717 -45.879 1.00 0.00 H -ATOM 711 HE3 LYS A 51 -35.727 -30.886 -45.980 1.00 0.00 H -ATOM 712 HZ1 LYS A 51 -33.766 -32.153 -47.458 1.00 0.00 H -ATOM 713 HZ2 LYS A 51 -35.325 -32.589 -47.246 1.00 0.00 H -ATOM 714 HZ3 LYS A 51 -34.931 -31.502 -48.400 1.00 0.00 H -ATOM 715 N GLU A 52 -36.627 -23.849 -47.105 1.00 0.00 N -ATOM 716 CA GLU A 52 -36.790 -22.629 -47.874 1.00 0.00 C -ATOM 717 C GLU A 52 -36.299 -21.397 -47.112 1.00 0.00 C -ATOM 718 O GLU A 52 -36.248 -20.305 -47.675 1.00 0.00 O -ATOM 719 CB GLU A 52 -38.265 -22.455 -48.262 1.00 0.00 C -ATOM 720 CG GLU A 52 -38.921 -23.523 -49.119 1.00 0.00 C -ATOM 721 CD GLU A 52 -40.357 -23.313 -49.472 1.00 0.00 C -ATOM 722 OE1 GLU A 52 -41.012 -22.343 -49.111 1.00 0.00 O -ATOM 723 OE2 GLU A 52 -40.820 -24.241 -50.165 1.00 0.00 O -ATOM 724 H GLU A 52 -37.423 -24.365 -46.671 1.00 0.00 H -ATOM 725 HA GLU A 52 -36.281 -22.703 -48.746 1.00 0.00 H -ATOM 726 HB2 GLU A 52 -38.790 -22.392 -47.409 1.00 0.00 H -ATOM 727 HB3 GLU A 52 -38.341 -21.586 -48.756 1.00 0.00 H -ATOM 728 HG2 GLU A 52 -38.402 -23.587 -49.974 1.00 0.00 H -ATOM 729 HG3 GLU A 52 -38.851 -24.393 -48.627 1.00 0.00 H -ATOM 730 N TRP A 53 -35.914 -21.579 -45.847 1.00 0.00 N -ATOM 731 CA TRP A 53 -35.585 -20.449 -44.967 1.00 0.00 C -ATOM 732 C TRP A 53 -34.100 -20.314 -44.616 1.00 0.00 C -ATOM 733 O TRP A 53 -33.399 -21.306 -44.415 1.00 0.00 O -ATOM 734 CB TRP A 53 -36.395 -20.545 -43.671 1.00 0.00 C -ATOM 735 CG TRP A 53 -36.176 -19.382 -42.743 1.00 0.00 C -ATOM 736 CD1 TRP A 53 -36.769 -18.155 -42.812 1.00 0.00 C -ATOM 737 CD2 TRP A 53 -35.313 -19.345 -41.596 1.00 0.00 C -ATOM 738 NE1 TRP A 53 -36.325 -17.354 -41.783 1.00 0.00 N -ATOM 739 CE2 TRP A 53 -35.434 -18.062 -41.023 1.00 0.00 C -ATOM 740 CE3 TRP A 53 -34.451 -20.272 -41.000 1.00 0.00 C -ATOM 741 CZ2 TRP A 53 -34.722 -17.681 -39.893 1.00 0.00 C -ATOM 742 CZ3 TRP A 53 -33.741 -19.889 -39.878 1.00 0.00 C -ATOM 743 CH2 TRP A 53 -33.883 -18.606 -39.335 1.00 0.00 C -ATOM 744 H TRP A 53 -35.868 -22.569 -45.543 1.00 0.00 H -ATOM 745 HA TRP A 53 -35.860 -19.596 -45.453 1.00 0.00 H -ATOM 746 HB2 TRP A 53 -37.360 -20.565 -43.895 1.00 0.00 H -ATOM 747 HB3 TRP A 53 -36.127 -21.365 -43.183 1.00 0.00 H -ATOM 748 HD1 TRP A 53 -37.429 -17.873 -43.506 1.00 0.00 H -ATOM 749 HE1 TRP A 53 -36.608 -16.411 -41.619 1.00 0.00 H -ATOM 750 HE3 TRP A 53 -34.349 -21.190 -41.373 1.00 0.00 H -ATOM 751 HZ2 TRP A 53 -34.829 -16.757 -39.511 1.00 0.00 H -ATOM 752 HZ3 TRP A 53 -33.118 -20.539 -39.451 1.00 0.00 H -ATOM 753 HH2 TRP A 53 -33.353 -18.370 -38.518 1.00 0.00 H -ATOM 754 N LYS A 54 -33.627 -19.074 -44.549 1.00 0.00 N -ATOM 755 CA LYS A 54 -32.249 -18.805 -44.147 1.00 0.00 C -ATOM 756 C LYS A 54 -32.108 -17.379 -43.601 1.00 0.00 C -ATOM 757 O LYS A 54 -32.545 -16.421 -44.238 1.00 0.00 O -ATOM 758 CB LYS A 54 -31.291 -19.032 -45.320 1.00 0.00 C -ATOM 759 CG LYS A 54 -31.294 -20.449 -45.878 1.00 0.00 C -ATOM 760 CD LYS A 54 -30.322 -20.600 -47.033 1.00 0.00 C -ATOM 761 CE LYS A 54 -30.308 -21.999 -47.604 1.00 0.00 C -ATOM 762 NZ LYS A 54 -29.346 -22.098 -48.730 1.00 0.00 N -ATOM 763 H LYS A 54 -34.305 -18.332 -44.801 1.00 0.00 H -ATOM 764 HA LYS A 54 -31.987 -19.451 -43.422 1.00 0.00 H -ATOM 765 HB2 LYS A 54 -31.546 -18.405 -46.056 1.00 0.00 H -ATOM 766 HB3 LYS A 54 -30.364 -18.819 -45.010 1.00 0.00 H -ATOM 767 HG2 LYS A 54 -31.034 -21.085 -45.149 1.00 0.00 H -ATOM 768 HG3 LYS A 54 -32.216 -20.671 -46.197 1.00 0.00 H -ATOM 769 HD2 LYS A 54 -30.584 -19.961 -47.758 1.00 0.00 H -ATOM 770 HD3 LYS A 54 -29.402 -20.376 -46.711 1.00 0.00 H -ATOM 771 HE2 LYS A 54 -30.043 -22.643 -46.886 1.00 0.00 H -ATOM 772 HE3 LYS A 54 -31.225 -22.229 -47.933 1.00 0.00 H -ATOM 773 HZ1 LYS A 54 -29.458 -21.310 -49.335 1.00 0.00 H -ATOM 774 HZ2 LYS A 54 -28.412 -22.111 -48.370 1.00 0.00 H -ATOM 775 HZ3 LYS A 54 -29.518 -22.939 -49.242 1.00 0.00 H -ATOM 776 N PRO A 55 -31.482 -17.238 -42.421 1.00 0.00 N -ATOM 777 CA PRO A 55 -31.394 -15.953 -41.712 1.00 0.00 C -ATOM 778 C PRO A 55 -30.286 -15.030 -42.209 1.00 0.00 C -ATOM 779 O PRO A 55 -30.274 -13.858 -41.829 1.00 0.00 O -ATOM 780 CB PRO A 55 -31.129 -16.375 -40.264 1.00 0.00 C -ATOM 781 CG PRO A 55 -30.387 -17.672 -40.386 1.00 0.00 C -ATOM 782 CD PRO A 55 -30.909 -18.350 -41.636 1.00 0.00 C -ATOM 783 HA PRO A 55 -32.297 -15.474 -41.739 1.00 0.00 H -ATOM 784 HB2 PRO A 55 -30.573 -15.689 -39.791 1.00 0.00 H -ATOM 785 HB3 PRO A 55 -31.989 -16.501 -39.768 1.00 0.00 H -ATOM 786 HG2 PRO A 55 -29.396 -17.506 -40.460 1.00 0.00 H -ATOM 787 HG3 PRO A 55 -30.550 -18.248 -39.576 1.00 0.00 H -ATOM 788 HD2 PRO A 55 -30.171 -18.794 -42.143 1.00 0.00 H -ATOM 789 HD3 PRO A 55 -31.614 -19.025 -41.415 1.00 0.00 H -ATOM 790 N ARG A 56 -29.355 -15.548 -43.007 1.00 0.00 N -ATOM 791 CA ARG A 56 -28.250 -14.728 -43.506 1.00 0.00 C -ATOM 792 C ARG A 56 -27.637 -15.349 -44.753 1.00 0.00 C -ATOM 793 O ARG A 56 -27.478 -16.568 -44.831 1.00 0.00 O -ATOM 794 CB ARG A 56 -27.168 -14.554 -42.439 1.00 0.00 C -ATOM 795 CG ARG A 56 -26.070 -13.578 -42.818 1.00 0.00 C -ATOM 796 CD ARG A 56 -24.929 -13.644 -41.830 1.00 0.00 C -ATOM 797 NE ARG A 56 -23.895 -12.647 -42.090 1.00 0.00 N -ATOM 798 CZ ARG A 56 -23.873 -11.445 -41.521 1.00 0.00 C -ATOM 799 NH1 ARG A 56 -24.835 -11.092 -40.674 1.00 0.00 N -ATOM 800 NH2 ARG A 56 -22.895 -10.592 -41.798 1.00 0.00 N -ATOM 801 H ARG A 56 -29.476 -16.547 -43.236 1.00 0.00 H -ATOM 802 HA ARG A 56 -28.605 -13.816 -43.740 1.00 0.00 H -ATOM 803 HB2 ARG A 56 -27.604 -14.223 -41.606 1.00 0.00 H -ATOM 804 HB3 ARG A 56 -26.749 -15.443 -42.273 1.00 0.00 H -ATOM 805 HG2 ARG A 56 -25.719 -13.808 -43.720 1.00 0.00 H -ATOM 806 HG3 ARG A 56 -26.434 -12.652 -42.815 1.00 0.00 H -ATOM 807 HD2 ARG A 56 -25.300 -13.498 -40.912 1.00 0.00 H -ATOM 808 HD3 ARG A 56 -24.523 -14.558 -41.882 1.00 0.00 H -ATOM 809 HE ARG A 56 -23.162 -12.881 -42.732 1.00 0.00 H -ATOM 810 HH11 ARG A 56 -25.569 -11.720 -40.437 1.00 0.00 H -ATOM 811 HH12 ARG A 56 -24.820 -10.172 -40.263 1.00 0.00 H -ATOM 812 HH21 ARG A 56 -22.162 -10.870 -42.425 1.00 0.00 H -ATOM 813 HH22 ARG A 56 -22.885 -9.685 -41.388 1.00 0.00 H -ATOM 814 N ALA A 57 -27.275 -14.487 -45.705 1.00 0.00 N -ATOM 815 CA ALA A 57 -26.686 -14.881 -46.984 1.00 0.00 C -ATOM 816 C ALA A 57 -25.447 -15.757 -46.808 1.00 0.00 C -ATOM 817 O ALA A 57 -25.454 -16.938 -47.159 1.00 0.00 O -ATOM 818 CB ALA A 57 -26.341 -13.648 -47.792 1.00 0.00 C -ATOM 819 H ALA A 57 -27.453 -13.480 -45.452 1.00 0.00 H -ATOM 820 HA ALA A 57 -27.375 -15.403 -47.510 1.00 0.00 H -ATOM 821 HB1 ALA A 57 -25.418 -13.338 -47.558 1.00 0.00 H -ATOM 822 HB2 ALA A 57 -26.379 -13.862 -48.769 1.00 0.00 H -ATOM 823 HB3 ALA A 57 -26.995 -12.917 -47.590 1.00 0.00 H -ATOM 824 N SER A 58 -24.380 -15.170 -46.276 1.00 0.00 N -ATOM 825 CA SER A 58 -23.193 -15.945 -45.933 1.00 0.00 C -ATOM 826 C SER A 58 -22.454 -15.400 -44.705 1.00 0.00 C -ATOM 827 O SER A 58 -22.484 -14.196 -44.411 1.00 0.00 O -ATOM 828 CB SER A 58 -22.238 -16.002 -47.126 1.00 0.00 C -ATOM 829 OG SER A 58 -21.318 -14.927 -47.085 1.00 0.00 O -ATOM 830 H SER A 58 -24.463 -14.151 -46.132 1.00 0.00 H -ATOM 831 HA SER A 58 -23.487 -16.891 -45.717 1.00 0.00 H -ATOM 832 HB2 SER A 58 -21.737 -16.860 -47.095 1.00 0.00 H -ATOM 833 HB3 SER A 58 -22.770 -15.943 -47.965 1.00 0.00 H -ATOM 834 HG SER A 58 -20.396 -15.270 -47.262 1.00 0.00 H -ATOM 835 N TYR A 59 -21.771 -16.310 -44.015 1.00 0.00 N -ATOM 836 CA TYR A 59 -20.999 -15.998 -42.815 1.00 0.00 C -ATOM 837 C TYR A 59 -19.513 -15.820 -43.152 1.00 0.00 C -ATOM 838 O TYR A 59 -18.704 -16.676 -42.807 1.00 0.00 O -ATOM 839 CB TYR A 59 -21.172 -17.113 -41.771 1.00 0.00 C -ATOM 840 CG TYR A 59 -22.618 -17.493 -41.478 1.00 0.00 C -ATOM 841 CD1 TYR A 59 -23.416 -16.721 -40.642 1.00 0.00 C -ATOM 842 CD2 TYR A 59 -23.183 -18.628 -42.045 1.00 0.00 C -ATOM 843 CE1 TYR A 59 -24.735 -17.069 -40.376 1.00 0.00 C -ATOM 844 CE2 TYR A 59 -24.496 -18.983 -41.789 1.00 0.00 C -ATOM 845 CZ TYR A 59 -25.270 -18.203 -40.952 1.00 0.00 C -ATOM 846 OH TYR A 59 -26.578 -18.570 -40.695 1.00 0.00 O -ATOM 847 H TYR A 59 -21.835 -17.281 -44.410 1.00 0.00 H -ATOM 848 HA TYR A 59 -21.336 -15.130 -42.437 1.00 0.00 H -ATOM 849 HB2 TYR A 59 -20.700 -17.928 -42.103 1.00 0.00 H -ATOM 850 HB3 TYR A 59 -20.755 -16.808 -40.916 1.00 0.00 H -ATOM 851 HD1 TYR A 59 -23.035 -15.894 -40.219 1.00 0.00 H -ATOM 852 HD2 TYR A 59 -22.629 -19.200 -42.652 1.00 0.00 H -ATOM 853 HE1 TYR A 59 -25.292 -16.497 -39.770 1.00 0.00 H -ATOM 854 HE2 TYR A 59 -24.885 -19.806 -42.210 1.00 0.00 H -ATOM 855 HH TYR A 59 -27.164 -17.768 -40.788 1.00 0.00 H -ATOM 856 N ASP A 60 -19.161 -14.727 -43.835 1.00 0.00 N -ATOM 857 CA ASP A 60 -17.788 -14.512 -44.315 1.00 0.00 C -ATOM 858 C ASP A 60 -17.204 -13.224 -43.766 1.00 0.00 C -ATOM 859 O ASP A 60 -15.989 -13.087 -43.622 1.00 0.00 O -ATOM 860 CB ASP A 60 -17.732 -14.501 -45.843 1.00 0.00 C -ATOM 861 CG ASP A 60 -18.452 -15.693 -46.465 1.00 0.00 C -ATOM 862 OD1 ASP A 60 -18.418 -16.800 -45.870 1.00 0.00 O -ATOM 863 OD2 ASP A 60 -19.050 -15.524 -47.551 1.00 0.00 O -ATOM 864 H ASP A 60 -19.932 -14.049 -43.996 1.00 0.00 H -ATOM 865 HA ASP A 60 -17.231 -15.272 -43.956 1.00 0.00 H -ATOM 866 HB2 ASP A 60 -18.166 -13.668 -46.163 1.00 0.00 H -ATOM 867 HB3 ASP A 60 -16.780 -14.528 -46.118 1.00 0.00 H -ATOM 868 N ASP A 61 -18.088 -12.278 -43.486 1.00 0.00 N -ATOM 869 CA ASP A 61 -17.724 -11.003 -42.888 1.00 0.00 C -ATOM 870 C ASP A 61 -17.122 -11.219 -41.505 1.00 0.00 C -ATOM 871 O ASP A 61 -16.395 -10.366 -40.974 1.00 0.00 O -ATOM 872 CB ASP A 61 -18.952 -10.091 -42.787 1.00 0.00 C -ATOM 873 CG ASP A 61 -19.594 -9.770 -44.123 1.00 0.00 C -ATOM 874 OD1 ASP A 61 -19.117 -10.238 -45.177 1.00 0.00 O -ATOM 875 OD2 ASP A 61 -20.603 -9.046 -44.097 1.00 0.00 O -ATOM 876 H ASP A 61 -19.077 -12.528 -43.733 1.00 0.00 H -ATOM 877 HA ASP A 61 -17.005 -10.597 -43.461 1.00 0.00 H -ATOM 878 HB2 ASP A 61 -19.626 -10.549 -42.209 1.00 0.00 H -ATOM 879 HB3 ASP A 61 -18.665 -9.238 -42.356 1.00 0.00 H -ATOM 880 N ILE A 62 -17.427 -12.382 -40.939 1.00 0.00 N -ATOM 881 CA ILE A 62 -17.334 -12.596 -39.506 1.00 0.00 C -ATOM 882 C ILE A 62 -15.917 -12.647 -38.951 1.00 0.00 C -ATOM 883 O ILE A 62 -15.700 -12.255 -37.807 1.00 0.00 O -ATOM 884 CB ILE A 62 -18.052 -13.920 -39.147 1.00 0.00 C -ATOM 885 CG1 ILE A 62 -19.353 -14.043 -39.939 1.00 0.00 C -ATOM 886 CG2 ILE A 62 -18.321 -14.031 -37.660 1.00 0.00 C -ATOM 887 CD1 ILE A 62 -20.267 -12.820 -39.836 1.00 0.00 C -ATOM 888 H ILE A 62 -17.736 -13.120 -41.610 1.00 0.00 H -ATOM 889 HA ILE A 62 -17.786 -11.792 -39.068 1.00 0.00 H -ATOM 890 HB ILE A 62 -17.456 -14.668 -39.410 1.00 0.00 H -ATOM 891 HG12 ILE A 62 -19.130 -14.192 -40.901 1.00 0.00 H -ATOM 892 HG13 ILE A 62 -19.856 -14.838 -39.601 1.00 0.00 H -ATOM 893 HG21 ILE A 62 -18.738 -14.917 -37.458 1.00 0.00 H -ATOM 894 HG22 ILE A 62 -17.462 -13.949 -37.155 1.00 0.00 H -ATOM 895 HG23 ILE A 62 -18.942 -13.301 -37.375 1.00 0.00 H -ATOM 896 HD11 ILE A 62 -19.781 -12.023 -40.184 1.00 0.00 H -ATOM 897 HD12 ILE A 62 -21.087 -12.983 -40.378 1.00 0.00 H -ATOM 898 HD13 ILE A 62 -20.512 -12.680 -38.881 1.00 0.00 H -ATOM 899 N ASP A 63 -14.942 -13.035 -39.770 1.00 0.00 N -ATOM 900 CA ASP A 63 -13.574 -13.210 -39.278 1.00 0.00 C -ATOM 901 C ASP A 63 -12.995 -11.959 -38.601 1.00 0.00 C -ATOM 902 O ASP A 63 -12.090 -12.057 -37.779 1.00 0.00 O -ATOM 903 CB ASP A 63 -12.658 -13.646 -40.422 1.00 0.00 C -ATOM 904 CG ASP A 63 -13.298 -13.572 -41.795 1.00 0.00 C -ATOM 905 OD1 ASP A 63 -14.478 -13.180 -41.913 1.00 0.00 O -ATOM 906 OD2 ASP A 63 -12.590 -13.902 -42.759 1.00 0.00 O -ATOM 907 H ASP A 63 -15.225 -13.196 -40.748 1.00 0.00 H -ATOM 908 HA ASP A 63 -13.602 -13.938 -38.571 1.00 0.00 H -ATOM 909 HB2 ASP A 63 -11.852 -13.054 -40.413 1.00 0.00 H -ATOM 910 HB3 ASP A 63 -12.379 -14.590 -40.250 1.00 0.00 H -ATOM 911 N ASP A 64 -13.531 -10.786 -38.926 1.00 0.00 N -ATOM 912 CA ASP A 64 -13.001 -9.552 -38.372 1.00 0.00 C -ATOM 913 C ASP A 64 -13.742 -9.147 -37.107 1.00 0.00 C -ATOM 914 O ASP A 64 -13.325 -8.238 -36.393 1.00 0.00 O -ATOM 915 CB ASP A 64 -13.084 -8.428 -39.415 1.00 0.00 C -ATOM 916 CG ASP A 64 -12.300 -8.701 -40.682 1.00 0.00 C -ATOM 917 OD1 ASP A 64 -11.661 -9.767 -40.807 1.00 0.00 O -ATOM 918 OD2 ASP A 64 -12.345 -7.829 -41.566 1.00 0.00 O -ATOM 919 H ASP A 64 -14.326 -10.832 -39.582 1.00 0.00 H -ATOM 920 HA ASP A 64 -12.042 -9.728 -38.109 1.00 0.00 H -ATOM 921 HB2 ASP A 64 -14.046 -8.304 -39.653 1.00 0.00 H -ATOM 922 HB3 ASP A 64 -12.733 -7.594 -38.993 1.00 0.00 H -ATOM 923 N LEU A 65 -14.820 -9.858 -36.804 1.00 0.00 N -ATOM 924 CA LEU A 65 -15.633 -9.548 -35.630 1.00 0.00 C -ATOM 925 C LEU A 65 -14.905 -9.845 -34.317 1.00 0.00 C -ATOM 926 O LEU A 65 -14.215 -10.862 -34.187 1.00 0.00 O -ATOM 927 CB LEU A 65 -16.952 -10.318 -35.700 1.00 0.00 C -ATOM 928 CG LEU A 65 -17.912 -10.255 -34.512 1.00 0.00 C -ATOM 929 CD1 LEU A 65 -18.367 -8.834 -34.222 1.00 0.00 C -ATOM 930 CD2 LEU A 65 -19.106 -11.141 -34.811 1.00 0.00 C -ATOM 931 H LEU A 65 -15.032 -10.635 -37.457 1.00 0.00 H -ATOM 932 HA LEU A 65 -15.861 -8.562 -35.648 1.00 0.00 H -ATOM 933 HB2 LEU A 65 -17.458 -9.983 -36.507 1.00 0.00 H -ATOM 934 HB3 LEU A 65 -16.730 -11.290 -35.851 1.00 0.00 H -ATOM 935 HG LEU A 65 -17.449 -10.628 -33.700 1.00 0.00 H -ATOM 936 HD11 LEU A 65 -18.838 -8.463 -35.023 1.00 0.00 H -ATOM 937 HD12 LEU A 65 -18.992 -8.835 -33.440 1.00 0.00 H -ATOM 938 HD13 LEU A 65 -17.572 -8.264 -34.011 1.00 0.00 H -ATOM 939 HD21 LEU A 65 -18.799 -12.084 -34.951 1.00 0.00 H -ATOM 940 HD22 LEU A 65 -19.748 -11.113 -34.042 1.00 0.00 H -ATOM 941 HD23 LEU A 65 -19.567 -10.817 -35.639 1.00 0.00 H -ATOM 942 N VAL A 66 -15.105 -8.975 -33.333 1.00 0.00 N -ATOM 943 CA VAL A 66 -14.423 -9.082 -32.050 1.00 0.00 C -ATOM 944 C VAL A 66 -15.215 -9.776 -30.933 1.00 0.00 C -ATOM 945 O VAL A 66 -16.417 -9.549 -30.750 1.00 0.00 O -ATOM 946 CB VAL A 66 -14.052 -7.692 -31.524 1.00 0.00 C -ATOM 947 CG1 VAL A 66 -13.163 -7.811 -30.295 1.00 0.00 C -ATOM 948 CG2 VAL A 66 -13.384 -6.865 -32.617 1.00 0.00 C -ATOM 949 H VAL A 66 -15.785 -8.217 -33.557 1.00 0.00 H -ATOM 950 HA VAL A 66 -13.563 -9.620 -32.194 1.00 0.00 H -ATOM 951 HB VAL A 66 -14.890 -7.241 -31.232 1.00 0.00 H -ATOM 952 HG11 VAL A 66 -13.228 -6.973 -29.753 1.00 0.00 H -ATOM 953 HG12 VAL A 66 -13.460 -8.589 -29.741 1.00 0.00 H -ATOM 954 HG13 VAL A 66 -12.215 -7.950 -30.581 1.00 0.00 H -ATOM 955 HG21 VAL A 66 -12.868 -7.473 -33.220 1.00 0.00 H -ATOM 956 HG22 VAL A 66 -14.086 -6.386 -33.142 1.00 0.00 H -ATOM 957 HG23 VAL A 66 -12.766 -6.202 -32.196 1.00 0.00 H -ATOM 958 N ILE A 67 -14.511 -10.640 -30.204 1.00 0.00 N -ATOM 959 CA ILE A 67 -14.986 -11.210 -28.955 1.00 0.00 C -ATOM 960 C ILE A 67 -14.374 -10.437 -27.795 1.00 0.00 C -ATOM 961 O ILE A 67 -13.206 -10.622 -27.468 1.00 0.00 O -ATOM 962 CB ILE A 67 -14.617 -12.679 -28.834 1.00 0.00 C -ATOM 963 CG1 ILE A 67 -15.193 -13.467 -30.003 1.00 0.00 C -ATOM 964 CG2 ILE A 67 -15.113 -13.233 -27.529 1.00 0.00 C -ATOM 965 CD1 ILE A 67 -14.568 -14.839 -30.147 1.00 0.00 C -ATOM 966 H ILE A 67 -13.572 -10.875 -30.617 1.00 0.00 H -ATOM 967 HA ILE A 67 -15.970 -11.042 -28.922 1.00 0.00 H -ATOM 968 HB ILE A 67 -13.624 -12.758 -28.871 1.00 0.00 H -ATOM 969 HG12 ILE A 67 -16.172 -13.571 -29.866 1.00 0.00 H -ATOM 970 HG13 ILE A 67 -15.031 -12.954 -30.840 1.00 0.00 H -ATOM 971 HG21 ILE A 67 -14.837 -14.192 -27.436 1.00 0.00 H -ATOM 972 HG22 ILE A 67 -14.730 -12.709 -26.766 1.00 0.00 H -ATOM 973 HG23 ILE A 67 -16.113 -13.178 -27.490 1.00 0.00 H -ATOM 974 HD11 ILE A 67 -14.729 -15.365 -29.313 1.00 0.00 H -ATOM 975 HD12 ILE A 67 -14.981 -15.310 -30.925 1.00 0.00 H -ATOM 976 HD13 ILE A 67 -13.585 -14.741 -30.297 1.00 0.00 H -ATOM 977 N PRO A 68 -15.160 -9.558 -27.168 1.00 0.00 N -ATOM 978 CA PRO A 68 -14.615 -8.610 -26.193 1.00 0.00 C -ATOM 979 C PRO A 68 -14.024 -9.313 -24.984 1.00 0.00 C -ATOM 980 O PRO A 68 -13.022 -8.853 -24.432 1.00 0.00 O -ATOM 981 CB PRO A 68 -15.833 -7.768 -25.789 1.00 0.00 C -ATOM 982 CG PRO A 68 -16.867 -8.057 -26.810 1.00 0.00 C -ATOM 983 CD PRO A 68 -16.618 -9.447 -27.284 1.00 0.00 C -ATOM 984 HA PRO A 68 -13.929 -8.007 -26.630 1.00 0.00 H -ATOM 985 HB2 PRO A 68 -16.147 -8.028 -24.867 1.00 0.00 H -ATOM 986 HB3 PRO A 68 -15.594 -6.790 -25.777 1.00 0.00 H -ATOM 987 HG2 PRO A 68 -17.794 -7.971 -26.411 1.00 0.00 H -ATOM 988 HG3 PRO A 68 -16.804 -7.396 -27.575 1.00 0.00 H -ATOM 989 HD2 PRO A 68 -17.068 -10.123 -26.704 1.00 0.00 H -ATOM 990 HD3 PRO A 68 -16.905 -9.573 -28.233 1.00 0.00 H -ATOM 991 N ALA A 69 -14.665 -10.402 -24.562 1.00 0.00 N -ATOM 992 CA ALA A 69 -14.306 -11.062 -23.315 1.00 0.00 C -ATOM 993 C ALA A 69 -14.255 -12.584 -23.445 1.00 0.00 C -ATOM 994 O ALA A 69 -15.169 -13.272 -22.996 1.00 0.00 O -ATOM 995 CB ALA A 69 -15.291 -10.656 -22.226 1.00 0.00 C -ATOM 996 H ALA A 69 -15.425 -10.729 -25.188 1.00 0.00 H -ATOM 997 HA ALA A 69 -13.390 -10.736 -23.025 1.00 0.00 H -ATOM 998 HB1 ALA A 69 -14.905 -10.872 -21.330 1.00 0.00 H -ATOM 999 HB2 ALA A 69 -15.467 -9.674 -22.285 1.00 0.00 H -ATOM 1000 HB3 ALA A 69 -16.148 -11.156 -22.348 1.00 0.00 H -ATOM 1001 N PRO A 70 -13.210 -13.124 -24.094 1.00 0.00 N -ATOM 1002 CA PRO A 70 -13.113 -14.592 -24.135 1.00 0.00 C -ATOM 1003 C PRO A 70 -12.981 -15.190 -22.724 1.00 0.00 C -ATOM 1004 O PRO A 70 -12.270 -14.626 -21.887 1.00 0.00 O -ATOM 1005 CB PRO A 70 -11.844 -14.842 -24.962 1.00 0.00 C -ATOM 1006 CG PRO A 70 -11.654 -13.606 -25.767 1.00 0.00 C -ATOM 1007 CD PRO A 70 -12.155 -12.478 -24.891 1.00 0.00 C -ATOM 1008 HA PRO A 70 -13.906 -14.989 -24.613 1.00 0.00 H -ATOM 1009 HB2 PRO A 70 -11.057 -15.005 -24.356 1.00 0.00 H -ATOM 1010 HB3 PRO A 70 -11.963 -15.646 -25.553 1.00 0.00 H -ATOM 1011 HG2 PRO A 70 -10.685 -13.472 -25.994 1.00 0.00 H -ATOM 1012 HG3 PRO A 70 -12.182 -13.651 -26.620 1.00 0.00 H -ATOM 1013 HD2 PRO A 70 -11.430 -12.129 -24.301 1.00 0.00 H -ATOM 1014 HD3 PRO A 70 -12.532 -11.733 -25.440 1.00 0.00 H -ATOM 1015 N ILE A 71 -13.615 -16.337 -22.486 1.00 0.00 N -ATOM 1016 CA ILE A 71 -13.643 -16.957 -21.160 1.00 0.00 C -ATOM 1017 C ILE A 71 -12.932 -18.311 -21.218 1.00 0.00 C -ATOM 1018 O ILE A 71 -13.289 -19.157 -22.037 1.00 0.00 O -ATOM 1019 CB ILE A 71 -15.109 -17.138 -20.658 1.00 0.00 C -ATOM 1020 CG1 ILE A 71 -15.720 -15.803 -20.205 1.00 0.00 C -ATOM 1021 CG2 ILE A 71 -15.200 -18.197 -19.580 1.00 0.00 C -ATOM 1022 CD1 ILE A 71 -15.053 -15.164 -19.007 1.00 0.00 C -ATOM 1023 H ILE A 71 -14.086 -16.752 -23.318 1.00 0.00 H -ATOM 1024 HA ILE A 71 -13.094 -16.373 -20.565 1.00 0.00 H -ATOM 1025 HB ILE A 71 -15.647 -17.482 -21.422 1.00 0.00 H -ATOM 1026 HG12 ILE A 71 -15.683 -15.164 -20.979 1.00 0.00 H -ATOM 1027 HG13 ILE A 71 -16.688 -15.964 -19.987 1.00 0.00 H -ATOM 1028 HG21 ILE A 71 -16.159 -18.358 -19.345 1.00 0.00 H -ATOM 1029 HG22 ILE A 71 -14.794 -19.049 -19.909 1.00 0.00 H -ATOM 1030 HG23 ILE A 71 -14.708 -17.892 -18.764 1.00 0.00 H -ATOM 1031 HD11 ILE A 71 -14.094 -14.982 -19.220 1.00 0.00 H -ATOM 1032 HD12 ILE A 71 -15.516 -14.306 -18.788 1.00 0.00 H -ATOM 1033 HD13 ILE A 71 -15.110 -15.784 -18.226 1.00 0.00 H -ATOM 1034 N GLN A 72 -11.900 -18.514 -20.401 1.00 0.00 N -ATOM 1035 CA GLN A 72 -11.284 -19.843 -20.348 1.00 0.00 C -ATOM 1036 C GLN A 72 -11.914 -20.677 -19.242 1.00 0.00 C -ATOM 1037 O GLN A 72 -11.818 -20.336 -18.061 1.00 0.00 O -ATOM 1038 CB GLN A 72 -9.776 -19.767 -20.141 1.00 0.00 C -ATOM 1039 CG GLN A 72 -9.374 -19.764 -18.662 1.00 0.00 C -ATOM 1040 CD GLN A 72 -7.866 -19.918 -18.470 1.00 0.00 C -ATOM 1041 H GLN A 72 -11.596 -17.713 -19.850 1.00 0.00 H -ATOM 1042 HA GLN A 72 -11.466 -20.301 -21.223 1.00 0.00 H -ATOM 1043 HB2 GLN A 72 -9.347 -20.557 -20.572 1.00 0.00 H -ATOM 1044 HB3 GLN A 72 -9.431 -18.926 -20.552 1.00 0.00 H -ATOM 1045 HG2 GLN A 72 -9.657 -18.899 -18.257 1.00 0.00 H -ATOM 1046 HG3 GLN A 72 -9.831 -20.522 -18.206 1.00 0.00 H -ATOM 1047 OE1 GLN A 72 -7.085 -19.400 -19.267 1.00 0.00 O -ATOM 1048 NE2 GLN A 72 -7.456 -20.621 -17.408 1.00 0.00 N -ATOM 1049 HE21 GLN A 72 -6.478 -20.771 -17.233 1.00 0.00 H -ATOM 1050 HE22 GLN A 72 -8.163 -21.000 -16.779 1.00 0.00 H -ATOM 1051 N GLN A 73 -12.552 -21.772 -19.643 1.00 0.00 N -ATOM 1052 CA GLN A 73 -13.294 -22.642 -18.730 1.00 0.00 C -ATOM 1053 C GLN A 73 -12.409 -23.663 -18.045 1.00 0.00 C -ATOM 1054 O GLN A 73 -12.028 -24.664 -18.646 1.00 0.00 O -ATOM 1055 CB GLN A 73 -14.422 -23.356 -19.486 1.00 0.00 C -ATOM 1056 CG GLN A 73 -15.475 -22.383 -20.014 1.00 0.00 C -ATOM 1057 CD GLN A 73 -16.665 -23.088 -20.593 1.00 0.00 C -ATOM 1058 H GLN A 73 -12.479 -21.961 -20.670 1.00 0.00 H -ATOM 1059 HA GLN A 73 -13.706 -22.054 -18.014 1.00 0.00 H -ATOM 1060 HB2 GLN A 73 -14.033 -23.841 -20.261 1.00 0.00 H -ATOM 1061 HB3 GLN A 73 -14.871 -23.992 -18.867 1.00 0.00 H -ATOM 1062 HG2 GLN A 73 -15.774 -21.803 -19.256 1.00 0.00 H -ATOM 1063 HG3 GLN A 73 -15.052 -21.817 -20.721 1.00 0.00 H -ATOM 1064 OE1 GLN A 73 -16.525 -24.141 -21.207 1.00 0.00 O -ATOM 1065 NE2 GLN A 73 -17.865 -22.553 -20.337 1.00 0.00 N -ATOM 1066 HE21 GLN A 73 -18.713 -22.968 -20.707 1.00 0.00 H -ATOM 1067 HE22 GLN A 73 -17.909 -21.716 -19.758 1.00 0.00 H -ATOM 1068 N LEU A 74 -12.070 -23.403 -16.787 1.00 0.00 N -ATOM 1069 CA LEU A 74 -11.355 -24.398 -16.012 1.00 0.00 C -ATOM 1070 C LEU A 74 -12.329 -25.224 -15.144 1.00 0.00 C -ATOM 1071 O LEU A 74 -13.190 -24.680 -14.468 1.00 0.00 O -ATOM 1072 CB LEU A 74 -10.284 -23.715 -15.167 1.00 0.00 C -ATOM 1073 CG LEU A 74 -9.168 -24.669 -14.729 1.00 0.00 C -ATOM 1074 CD1 LEU A 74 -7.837 -23.995 -14.862 1.00 0.00 C -ATOM 1075 CD2 LEU A 74 -9.341 -25.155 -13.295 1.00 0.00 C -ATOM 1076 H LEU A 74 -12.348 -22.479 -16.434 1.00 0.00 H -ATOM 1077 HA LEU A 74 -10.890 -25.032 -16.638 1.00 0.00 H -ATOM 1078 HB2 LEU A 74 -9.870 -23.006 -15.708 1.00 0.00 H -ATOM 1079 HB3 LEU A 74 -10.710 -23.365 -14.354 1.00 0.00 H -ATOM 1080 HG LEU A 74 -9.200 -25.483 -15.308 1.00 0.00 H -ATOM 1081 HD11 LEU A 74 -7.806 -23.173 -14.286 1.00 0.00 H -ATOM 1082 HD12 LEU A 74 -7.103 -24.618 -14.576 1.00 0.00 H -ATOM 1083 HD13 LEU A 74 -7.679 -23.727 -15.817 1.00 0.00 H -ATOM 1084 HD21 LEU A 74 -10.211 -25.641 -13.210 1.00 0.00 H -ATOM 1085 HD22 LEU A 74 -8.590 -25.772 -13.059 1.00 0.00 H -ATOM 1086 HD23 LEU A 74 -9.336 -24.371 -12.674 1.00 0.00 H -ATOM 1087 N VAL A 75 -12.188 -26.542 -15.174 1.00 0.00 N -ATOM 1088 CA VAL A 75 -13.117 -27.423 -14.480 1.00 0.00 C -ATOM 1089 C VAL A 75 -12.403 -28.293 -13.439 1.00 0.00 C -ATOM 1090 O VAL A 75 -11.411 -28.974 -13.719 1.00 0.00 O -ATOM 1091 CB VAL A 75 -13.881 -28.315 -15.452 1.00 0.00 C -ATOM 1092 CG1 VAL A 75 -14.770 -29.264 -14.688 1.00 0.00 C -ATOM 1093 CG2 VAL A 75 -14.741 -27.476 -16.376 1.00 0.00 C -ATOM 1094 H VAL A 75 -11.376 -26.884 -15.723 1.00 0.00 H -ATOM 1095 HA VAL A 75 -13.790 -26.852 -13.991 1.00 0.00 H -ATOM 1096 HB VAL A 75 -13.217 -28.868 -15.946 1.00 0.00 H -ATOM 1097 HG11 VAL A 75 -15.716 -28.932 -14.703 1.00 0.00 H -ATOM 1098 HG12 VAL A 75 -14.736 -30.174 -15.106 1.00 0.00 H -ATOM 1099 HG13 VAL A 75 -14.462 -29.329 -13.737 1.00 0.00 H -ATOM 1100 HG21 VAL A 75 -15.462 -27.029 -15.845 1.00 0.00 H -ATOM 1101 HG22 VAL A 75 -14.174 -26.781 -16.820 1.00 0.00 H -ATOM 1102 HG23 VAL A 75 -15.154 -28.064 -17.072 1.00 0.00 H -ATOM 1103 N THR A 76 -12.904 -28.222 -12.216 1.00 0.00 N -ATOM 1104 CA THR A 76 -12.413 -29.025 -11.120 1.00 0.00 C -ATOM 1105 C THR A 76 -13.524 -29.974 -10.668 1.00 0.00 C -ATOM 1106 O THR A 76 -14.712 -29.612 -10.671 1.00 0.00 O -ATOM 1107 CB THR A 76 -11.962 -28.136 -9.940 1.00 0.00 C -ATOM 1108 OG1 THR A 76 -11.650 -28.954 -8.805 1.00 0.00 O -ATOM 1109 CG2 THR A 76 -13.076 -27.208 -9.543 1.00 0.00 C -ATOM 1110 H THR A 76 -13.688 -27.531 -12.114 1.00 0.00 H -ATOM 1111 HA THR A 76 -11.643 -29.578 -11.438 1.00 0.00 H -ATOM 1112 HB THR A 76 -11.116 -27.634 -10.214 1.00 0.00 H -ATOM 1113 HG21 THR A 76 -12.707 -26.406 -9.061 1.00 0.00 H -ATOM 1114 HG22 THR A 76 -13.574 -26.892 -10.357 1.00 0.00 H -ATOM 1115 HG23 THR A 76 -13.723 -27.679 -8.934 1.00 0.00 H -ATOM 1116 HG1 THR A 76 -11.592 -29.920 -9.076 1.00 0.00 H -ATOM 1117 N GLY A 77 -13.141 -31.195 -10.298 1.00 0.00 N -ATOM 1118 CA GLY A 77 -14.081 -32.152 -9.752 1.00 0.00 C -ATOM 1119 C GLY A 77 -13.669 -33.582 -10.014 1.00 0.00 C -ATOM 1120 O GLY A 77 -12.545 -33.854 -10.451 1.00 0.00 O -ATOM 1121 H GLY A 77 -12.129 -31.391 -10.435 1.00 0.00 H -ATOM 1122 HA2 GLY A 77 -14.167 -32.006 -8.750 1.00 0.00 H -ATOM 1123 HA3 GLY A 77 -15.000 -31.989 -10.154 1.00 0.00 H -ATOM 1124 N GLN A 78 -14.593 -34.498 -9.741 1.00 0.00 N -ATOM 1125 CA GLN A 78 -14.395 -35.920 -10.038 1.00 0.00 C -ATOM 1126 C GLN A 78 -15.733 -36.630 -9.911 1.00 0.00 C -ATOM 1127 O GLN A 78 -16.693 -36.058 -9.390 1.00 0.00 O -ATOM 1128 CB GLN A 78 -13.385 -36.554 -9.079 1.00 0.00 C -ATOM 1129 CG GLN A 78 -13.786 -36.407 -7.610 1.00 0.00 C -ATOM 1130 CD GLN A 78 -12.785 -37.026 -6.655 1.00 0.00 C -ATOM 1131 H GLN A 78 -15.460 -34.125 -9.303 1.00 0.00 H -ATOM 1132 HA GLN A 78 -14.093 -35.996 -10.985 1.00 0.00 H -ATOM 1133 HB2 GLN A 78 -13.312 -37.526 -9.282 1.00 0.00 H -ATOM 1134 HB3 GLN A 78 -12.500 -36.112 -9.202 1.00 0.00 H -ATOM 1135 HG2 GLN A 78 -13.869 -35.432 -7.401 1.00 0.00 H -ATOM 1136 HG3 GLN A 78 -14.673 -36.851 -7.479 1.00 0.00 H -ATOM 1137 OE1 GLN A 78 -12.171 -38.050 -6.953 1.00 0.00 O -ATOM 1138 NE2 GLN A 78 -12.618 -36.403 -5.492 1.00 0.00 N -ATOM 1139 HE21 GLN A 78 -11.973 -36.767 -4.794 1.00 0.00 H -ATOM 1140 HE22 GLN A 78 -13.147 -35.552 -5.310 1.00 0.00 H -ATOM 1141 N SER A 79 -15.797 -37.869 -10.382 1.00 0.00 N -ATOM 1142 CA SER A 79 -16.961 -38.715 -10.119 1.00 0.00 C -ATOM 1143 C SER A 79 -18.320 -38.106 -10.469 1.00 0.00 C -ATOM 1144 O SER A 79 -19.229 -38.149 -9.658 1.00 0.00 O -ATOM 1145 CB SER A 79 -16.964 -39.056 -8.634 1.00 0.00 C -ATOM 1146 OG SER A 79 -15.666 -39.440 -8.208 1.00 0.00 O -ATOM 1147 H SER A 79 -14.979 -38.176 -10.934 1.00 0.00 H -ATOM 1148 HA SER A 79 -16.855 -39.571 -10.674 1.00 0.00 H -ATOM 1149 HB2 SER A 79 -17.249 -38.256 -8.118 1.00 0.00 H -ATOM 1150 HB3 SER A 79 -17.591 -39.811 -8.477 1.00 0.00 H -ATOM 1151 HG SER A 79 -14.990 -38.822 -8.605 1.00 0.00 H -ATOM 1152 N GLY A 80 -18.440 -37.517 -11.651 1.00 0.00 N -ATOM 1153 CA GLY A 80 -19.693 -36.942 -12.114 1.00 0.00 C -ATOM 1154 C GLY A 80 -20.066 -35.555 -11.603 1.00 0.00 C -ATOM 1155 O GLY A 80 -20.934 -34.913 -12.186 1.00 0.00 O -ATOM 1156 H GLY A 80 -17.561 -37.502 -12.217 1.00 0.00 H -ATOM 1157 HA2 GLY A 80 -19.686 -36.920 -13.150 1.00 0.00 H -ATOM 1158 HA3 GLY A 80 -20.464 -37.595 -11.884 1.00 0.00 H -ATOM 1159 N LEU A 81 -19.431 -35.095 -10.531 1.00 0.00 N -ATOM 1160 CA LEU A 81 -19.710 -33.768 -9.967 1.00 0.00 C -ATOM 1161 C LEU A 81 -18.552 -32.791 -10.175 1.00 0.00 C -ATOM 1162 O LEU A 81 -17.468 -33.014 -9.612 1.00 0.00 O -ATOM 1163 CB LEU A 81 -19.979 -33.873 -8.477 1.00 0.00 C -ATOM 1164 CG LEU A 81 -21.199 -34.715 -8.149 1.00 0.00 C -ATOM 1165 CD1 LEU A 81 -20.990 -35.351 -6.805 1.00 0.00 C -ATOM 1166 CD2 LEU A 81 -22.453 -33.850 -8.203 1.00 0.00 C -ATOM 1167 H LEU A 81 -18.727 -35.745 -10.127 1.00 0.00 H -ATOM 1168 HA LEU A 81 -20.528 -33.393 -10.427 1.00 0.00 H -ATOM 1169 HB2 LEU A 81 -19.198 -34.300 -8.052 1.00 0.00 H -ATOM 1170 HB3 LEU A 81 -20.138 -32.966 -8.128 1.00 0.00 H -ATOM 1171 HG LEU A 81 -21.305 -35.419 -8.844 1.00 0.00 H -ATOM 1172 HD11 LEU A 81 -20.869 -34.643 -6.104 1.00 0.00 H -ATOM 1173 HD12 LEU A 81 -21.784 -35.915 -6.563 1.00 0.00 H -ATOM 1174 HD13 LEU A 81 -20.172 -35.933 -6.823 1.00 0.00 H -ATOM 1175 HD21 LEU A 81 -22.553 -33.466 -9.121 1.00 0.00 H -ATOM 1176 HD22 LEU A 81 -23.253 -34.409 -7.986 1.00 0.00 H -ATOM 1177 HD23 LEU A 81 -22.375 -33.108 -7.537 1.00 0.00 H -ATOM 1178 N PHE A 82 -18.779 -31.729 -10.957 1.00 0.00 N -ATOM 1179 CA PHE A 82 -17.728 -30.760 -11.309 1.00 0.00 C -ATOM 1180 C PHE A 82 -18.145 -29.308 -11.037 1.00 0.00 C -ATOM 1181 O PHE A 82 -19.325 -28.980 -11.057 1.00 0.00 O -ATOM 1182 CB PHE A 82 -17.332 -30.897 -12.790 1.00 0.00 C -ATOM 1183 CG PHE A 82 -16.937 -32.300 -13.189 1.00 0.00 C -ATOM 1184 CD1 PHE A 82 -17.893 -33.211 -13.641 1.00 0.00 C -ATOM 1185 CD2 PHE A 82 -15.617 -32.716 -13.087 1.00 0.00 C -ATOM 1186 CE1 PHE A 82 -17.542 -34.511 -13.975 1.00 0.00 C -ATOM 1187 CE2 PHE A 82 -15.258 -34.013 -13.421 1.00 0.00 C -ATOM 1188 CZ PHE A 82 -16.232 -34.917 -13.865 1.00 0.00 C -ATOM 1189 H PHE A 82 -19.761 -31.646 -11.295 1.00 0.00 H -ATOM 1190 HA PHE A 82 -16.941 -30.953 -10.706 1.00 0.00 H -ATOM 1191 HB2 PHE A 82 -18.111 -30.633 -13.335 1.00 0.00 H -ATOM 1192 HB3 PHE A 82 -16.558 -30.305 -12.950 1.00 0.00 H -ATOM 1193 HD1 PHE A 82 -18.844 -32.923 -13.727 1.00 0.00 H -ATOM 1194 HD2 PHE A 82 -14.919 -32.074 -12.771 1.00 0.00 H -ATOM 1195 HE1 PHE A 82 -18.255 -35.149 -14.295 1.00 0.00 H -ATOM 1196 HE2 PHE A 82 -14.294 -34.308 -13.343 1.00 0.00 H -ATOM 1197 HZ PHE A 82 -15.968 -35.851 -14.100 1.00 0.00 H -ATOM 1198 N THR A 83 -17.158 -28.441 -10.814 1.00 0.00 N -ATOM 1199 CA THR A 83 -17.398 -27.013 -10.661 1.00 0.00 C -ATOM 1200 C THR A 83 -16.529 -26.279 -11.646 1.00 0.00 C -ATOM 1201 O THR A 83 -15.321 -26.487 -11.736 1.00 0.00 O -ATOM 1202 CB THR A 83 -17.128 -26.505 -9.238 1.00 0.00 C -ATOM 1203 OG1 THR A 83 -18.063 -27.115 -8.340 1.00 0.00 O -ATOM 1204 CG2 THR A 83 -17.307 -24.984 -9.147 1.00 0.00 C -ATOM 1205 H THR A 83 -16.210 -28.872 -10.760 1.00 0.00 H -ATOM 1206 HA THR A 83 -18.356 -26.828 -10.874 1.00 0.00 H -ATOM 1207 HB THR A 83 -16.190 -26.786 -8.959 1.00 0.00 H -ATOM 1208 HG21 THR A 83 -17.201 -24.580 -10.056 1.00 0.00 H -ATOM 1209 HG22 THR A 83 -18.220 -24.776 -8.795 1.00 0.00 H -ATOM 1210 HG23 THR A 83 -16.617 -24.603 -8.531 1.00 0.00 H -ATOM 1211 HG1 THR A 83 -18.595 -27.823 -8.817 1.00 0.00 H -ATOM 1212 N GLN A 84 -17.174 -25.401 -12.391 1.00 0.00 N -ATOM 1213 CA GLN A 84 -16.545 -24.731 -13.495 1.00 0.00 C -ATOM 1214 C GLN A 84 -16.168 -23.307 -13.121 1.00 0.00 C -ATOM 1215 O GLN A 84 -17.007 -22.530 -12.667 1.00 0.00 O -ATOM 1216 CB GLN A 84 -17.486 -24.766 -14.686 1.00 0.00 C -ATOM 1217 CG GLN A 84 -16.976 -24.086 -15.929 1.00 0.00 C -ATOM 1218 CD GLN A 84 -18.005 -24.147 -17.025 1.00 0.00 C -ATOM 1219 H GLN A 84 -18.168 -25.241 -12.108 1.00 0.00 H -ATOM 1220 HA GLN A 84 -15.693 -25.221 -13.723 1.00 0.00 H -ATOM 1221 HB2 GLN A 84 -17.683 -25.730 -14.913 1.00 0.00 H -ATOM 1222 HB3 GLN A 84 -18.357 -24.326 -14.422 1.00 0.00 H -ATOM 1223 HG2 GLN A 84 -16.784 -23.133 -15.722 1.00 0.00 H -ATOM 1224 HG3 GLN A 84 -16.151 -24.548 -16.236 1.00 0.00 H -ATOM 1225 OE1 GLN A 84 -19.001 -23.424 -16.988 1.00 0.00 O -ATOM 1226 NE2 GLN A 84 -17.779 -25.021 -18.011 1.00 0.00 N -ATOM 1227 HE21 GLN A 84 -18.436 -25.127 -18.776 1.00 0.00 H -ATOM 1228 HE22 GLN A 84 -16.929 -25.581 -17.979 1.00 0.00 H -ATOM 1229 N TYR A 85 -14.884 -22.992 -13.224 1.00 0.00 N -ATOM 1230 CA TYR A 85 -14.426 -21.621 -12.966 1.00 0.00 C -ATOM 1231 C TYR A 85 -14.099 -20.916 -14.281 1.00 0.00 C -ATOM 1232 O TYR A 85 -13.481 -21.507 -15.167 1.00 0.00 O -ATOM 1233 CB TYR A 85 -13.232 -21.599 -12.022 1.00 0.00 C -ATOM 1234 CG TYR A 85 -13.541 -22.169 -10.667 1.00 0.00 C -ATOM 1235 CD1 TYR A 85 -13.541 -23.534 -10.465 1.00 0.00 C -ATOM 1236 CD2 TYR A 85 -13.850 -21.350 -9.589 1.00 0.00 C -ATOM 1237 CE1 TYR A 85 -13.837 -24.077 -9.236 1.00 0.00 C -ATOM 1238 CE2 TYR A 85 -14.132 -21.892 -8.337 1.00 0.00 C -ATOM 1239 CZ TYR A 85 -14.125 -23.272 -8.180 1.00 0.00 C -ATOM 1240 OH TYR A 85 -14.400 -23.891 -6.980 1.00 0.00 O -ATOM 1241 H TYR A 85 -14.255 -23.763 -13.491 1.00 0.00 H -ATOM 1242 HA TYR A 85 -15.172 -21.121 -12.519 1.00 0.00 H -ATOM 1243 HB2 TYR A 85 -12.500 -22.136 -12.430 1.00 0.00 H -ATOM 1244 HB3 TYR A 85 -12.942 -20.654 -11.906 1.00 0.00 H -ATOM 1245 HD1 TYR A 85 -13.320 -24.148 -11.233 1.00 0.00 H -ATOM 1246 HD2 TYR A 85 -13.870 -20.361 -9.709 1.00 0.00 H -ATOM 1247 HE1 TYR A 85 -13.837 -25.084 -9.124 1.00 0.00 H -ATOM 1248 HE2 TYR A 85 -14.336 -21.298 -7.566 1.00 0.00 H -ATOM 1249 HH TYR A 85 -14.970 -24.693 -7.149 1.00 0.00 H -ATOM 1250 N ASN A 86 -14.603 -19.694 -14.437 1.00 0.00 N -ATOM 1251 CA ASN A 86 -14.458 -18.942 -15.680 1.00 0.00 C -ATOM 1252 C ASN A 86 -13.396 -17.837 -15.632 1.00 0.00 C -ATOM 1253 O ASN A 86 -13.712 -16.695 -15.330 1.00 0.00 O -ATOM 1254 CB ASN A 86 -15.801 -18.333 -16.061 1.00 0.00 C -ATOM 1255 CG ASN A 86 -16.844 -19.385 -16.367 1.00 0.00 C -ATOM 1256 H ASN A 86 -15.106 -19.324 -13.602 1.00 0.00 H -ATOM 1257 HA ASN A 86 -14.160 -19.602 -16.396 1.00 0.00 H -ATOM 1258 HB2 ASN A 86 -16.124 -17.777 -15.300 1.00 0.00 H -ATOM 1259 HB3 ASN A 86 -15.673 -17.766 -16.870 1.00 0.00 H -ATOM 1260 OD1 ASN A 86 -16.877 -19.957 -17.458 1.00 0.00 O -ATOM 1261 ND2 ASN A 86 -17.681 -19.679 -15.383 1.00 0.00 N -ATOM 1262 HD22 ASN A 86 -17.609 -19.212 -14.501 1.00 0.00 H -ATOM 1263 HD21 ASN A 86 -18.393 -20.372 -15.519 1.00 0.00 H -ATOM 1264 N ILE A 87 -12.150 -18.187 -15.946 1.00 0.00 N -ATOM 1265 CA ILE A 87 -11.021 -17.248 -16.057 1.00 0.00 C -ATOM 1266 C ILE A 87 -11.105 -16.357 -17.312 1.00 0.00 C -ATOM 1267 O ILE A 87 -10.940 -16.850 -18.428 1.00 0.00 O -ATOM 1268 CB ILE A 87 -9.684 -18.044 -16.118 1.00 0.00 C -ATOM 1269 CG1 ILE A 87 -9.554 -18.987 -14.921 1.00 0.00 C -ATOM 1270 CG2 ILE A 87 -8.472 -17.129 -16.290 1.00 0.00 C -ATOM 1271 CD1 ILE A 87 -8.396 -19.956 -15.043 1.00 0.00 C -ATOM 1272 H ILE A 87 -12.031 -19.223 -16.114 1.00 0.00 H -ATOM 1273 HA ILE A 87 -11.092 -16.629 -15.264 1.00 0.00 H -ATOM 1274 HB ILE A 87 -9.700 -18.592 -16.948 1.00 0.00 H -ATOM 1275 HG12 ILE A 87 -9.432 -18.439 -14.098 1.00 0.00 H -ATOM 1276 HG13 ILE A 87 -10.400 -19.509 -14.840 1.00 0.00 H -ATOM 1277 HG21 ILE A 87 -7.655 -17.685 -16.427 1.00 0.00 H -ATOM 1278 HG22 ILE A 87 -8.613 -16.540 -17.082 1.00 0.00 H -ATOM 1279 HG23 ILE A 87 -8.362 -16.569 -15.472 1.00 0.00 H -ATOM 1280 HD11 ILE A 87 -7.542 -19.443 -15.117 1.00 0.00 H -ATOM 1281 HD12 ILE A 87 -8.367 -20.540 -14.233 1.00 0.00 H -ATOM 1282 HD13 ILE A 87 -8.521 -20.519 -15.858 1.00 0.00 H -ATOM 1283 N GLN A 88 -11.306 -15.051 -17.153 1.00 0.00 N -ATOM 1284 CA GLN A 88 -11.430 -14.190 -18.336 1.00 0.00 C -ATOM 1285 C GLN A 88 -10.091 -13.871 -19.009 1.00 0.00 C -ATOM 1286 O GLN A 88 -9.138 -13.429 -18.364 1.00 0.00 O -ATOM 1287 CB GLN A 88 -12.145 -12.881 -18.007 1.00 0.00 C -ATOM 1288 CG GLN A 88 -12.574 -12.132 -19.274 1.00 0.00 C -ATOM 1289 CD GLN A 88 -13.263 -10.814 -18.989 1.00 0.00 C -ATOM 1290 H GLN A 88 -11.363 -14.718 -16.190 1.00 0.00 H -ATOM 1291 HA GLN A 88 -12.005 -14.680 -19.015 1.00 0.00 H -ATOM 1292 HB2 GLN A 88 -12.960 -13.079 -17.479 1.00 0.00 H -ATOM 1293 HB3 GLN A 88 -11.529 -12.293 -17.498 1.00 0.00 H -ATOM 1294 HG2 GLN A 88 -11.757 -11.956 -19.827 1.00 0.00 H -ATOM 1295 HG3 GLN A 88 -13.200 -12.720 -19.790 1.00 0.00 H -ATOM 1296 OE1 GLN A 88 -14.088 -10.714 -18.080 1.00 0.00 O -ATOM 1297 NE2 GLN A 88 -12.917 -9.785 -19.762 1.00 0.00 N -ATOM 1298 HE21 GLN A 88 -13.347 -8.873 -19.639 1.00 0.00 H -ATOM 1299 HE22 GLN A 88 -12.210 -9.929 -20.481 1.00 0.00 H -ATOM 1300 N LYS A 89 -10.053 -14.064 -20.325 1.00 0.00 N -ATOM 1301 CA LYS A 89 -8.870 -13.785 -21.102 1.00 0.00 C -ATOM 1302 C LYS A 89 -9.078 -12.485 -21.858 1.00 0.00 C -ATOM 1303 O LYS A 89 -10.092 -11.812 -21.680 1.00 0.00 O -ATOM 1304 CB LYS A 89 -8.574 -14.929 -22.068 1.00 0.00 C -ATOM 1305 CG LYS A 89 -7.994 -14.498 -23.410 1.00 0.00 C -ATOM 1306 CD LYS A 89 -7.727 -15.685 -24.316 1.00 0.00 C -ATOM 1307 CE LYS A 89 -7.151 -15.280 -25.652 1.00 0.00 C -ATOM 1308 NZ LYS A 89 -6.907 -16.472 -26.503 1.00 0.00 N -ATOM 1309 H LYS A 89 -10.941 -14.428 -20.732 1.00 0.00 H -ATOM 1310 HA LYS A 89 -8.086 -13.678 -20.488 1.00 0.00 H -ATOM 1311 HB2 LYS A 89 -7.920 -15.548 -21.631 1.00 0.00 H -ATOM 1312 HB3 LYS A 89 -9.429 -15.422 -22.242 1.00 0.00 H -ATOM 1313 HG2 LYS A 89 -8.643 -13.883 -23.861 1.00 0.00 H -ATOM 1314 HG3 LYS A 89 -7.134 -14.010 -23.250 1.00 0.00 H -ATOM 1315 HD2 LYS A 89 -7.080 -16.298 -23.860 1.00 0.00 H -ATOM 1316 HD3 LYS A 89 -8.589 -16.171 -24.472 1.00 0.00 H -ATOM 1317 HE2 LYS A 89 -7.794 -14.671 -26.117 1.00 0.00 H -ATOM 1318 HE3 LYS A 89 -6.286 -14.798 -25.505 1.00 0.00 H -ATOM 1319 HZ1 LYS A 89 -5.924 -16.652 -26.551 1.00 0.00 H -ATOM 1320 HZ2 LYS A 89 -7.372 -17.265 -26.108 1.00 0.00 H -ATOM 1321 HZ3 LYS A 89 -7.260 -16.303 -27.423 1.00 0.00 H -ATOM 1322 N LYS A 90 -8.104 -12.114 -22.678 1.00 0.00 N -ATOM 1323 CA LYS A 90 -8.176 -10.841 -23.381 1.00 0.00 C -ATOM 1324 C LYS A 90 -8.756 -10.988 -24.786 1.00 0.00 C -ATOM 1325 O LYS A 90 -8.678 -12.064 -25.405 1.00 0.00 O -ATOM 1326 CB LYS A 90 -6.803 -10.160 -23.377 1.00 0.00 C -ATOM 1327 CG LYS A 90 -6.475 -9.642 -21.968 1.00 0.00 C -ATOM 1328 CD LYS A 90 -7.790 -9.239 -21.257 1.00 0.00 C -ATOM 1329 CE LYS A 90 -7.789 -9.486 -19.746 1.00 0.00 C -ATOM 1330 NZ LYS A 90 -7.059 -8.427 -18.991 1.00 0.00 N -ATOM 1331 H LYS A 90 -7.323 -12.780 -22.770 1.00 0.00 H -ATOM 1332 HA LYS A 90 -8.767 -10.209 -22.855 1.00 0.00 H -ATOM 1333 HB2 LYS A 90 -6.124 -10.820 -23.627 1.00 0.00 H -ATOM 1334 HB3 LYS A 90 -6.831 -9.394 -23.988 1.00 0.00 H -ATOM 1335 HG2 LYS A 90 -6.045 -10.361 -21.449 1.00 0.00 H -ATOM 1336 HG3 LYS A 90 -5.899 -8.846 -22.039 1.00 0.00 H -ATOM 1337 HD2 LYS A 90 -7.946 -8.262 -21.421 1.00 0.00 H -ATOM 1338 HD3 LYS A 90 -8.540 -9.764 -21.665 1.00 0.00 H -ATOM 1339 HE2 LYS A 90 -8.742 -9.523 -19.426 1.00 0.00 H -ATOM 1340 HE3 LYS A 90 -7.357 -10.377 -19.566 1.00 0.00 H -ATOM 1341 HZ1 LYS A 90 -6.529 -8.850 -18.257 1.00 0.00 H -ATOM 1342 HZ2 LYS A 90 -6.445 -7.943 -19.612 1.00 0.00 H -ATOM 1343 HZ3 LYS A 90 -7.718 -7.785 -18.602 1.00 0.00 H -ATOM 1344 N ALA A 91 -9.345 -9.890 -25.264 1.00 0.00 N -ATOM 1345 CA ALA A 91 -10.163 -9.877 -26.476 1.00 0.00 C -ATOM 1346 C ALA A 91 -9.473 -10.458 -27.703 1.00 0.00 C -ATOM 1347 O ALA A 91 -8.248 -10.481 -27.793 1.00 0.00 O -ATOM 1348 CB ALA A 91 -10.626 -8.449 -26.760 1.00 0.00 C -ATOM 1349 H ALA A 91 -9.169 -9.029 -24.690 1.00 0.00 H -ATOM 1350 HA ALA A 91 -11.011 -10.417 -26.297 1.00 0.00 H -ATOM 1351 HB1 ALA A 91 -11.332 -8.193 -26.102 1.00 0.00 H -ATOM 1352 HB2 ALA A 91 -9.850 -7.826 -26.677 1.00 0.00 H -ATOM 1353 HB3 ALA A 91 -10.998 -8.399 -27.686 1.00 0.00 H -ATOM 1354 N MET A 92 -10.277 -10.967 -28.630 1.00 0.00 N -ATOM 1355 CA MET A 92 -9.766 -11.549 -29.861 1.00 0.00 C -ATOM 1356 C MET A 92 -10.872 -11.628 -30.895 1.00 0.00 C -ATOM 1357 O MET A 92 -12.032 -11.425 -30.569 1.00 0.00 O -ATOM 1358 CB MET A 92 -9.172 -12.941 -29.613 1.00 0.00 C -ATOM 1359 CG MET A 92 -10.185 -14.026 -29.286 1.00 0.00 C -ATOM 1360 SD MET A 92 -9.358 -15.595 -28.961 1.00 0.00 S -ATOM 1361 CE MET A 92 -8.625 -15.251 -27.360 1.00 0.00 C -ATOM 1362 H MET A 92 -11.292 -10.913 -28.400 1.00 0.00 H -ATOM 1363 HA MET A 92 -9.046 -10.947 -30.218 1.00 0.00 H -ATOM 1364 HB2 MET A 92 -8.655 -13.225 -30.437 1.00 0.00 H -ATOM 1365 HB3 MET A 92 -8.511 -12.880 -28.847 1.00 0.00 H -ATOM 1366 HG2 MET A 92 -10.730 -13.732 -28.480 1.00 0.00 H -ATOM 1367 HG3 MET A 92 -10.834 -14.114 -30.064 1.00 0.00 H -ATOM 1368 HE1 MET A 92 -7.652 -15.049 -27.474 1.00 0.00 H -ATOM 1369 HE2 MET A 92 -9.082 -14.463 -26.945 1.00 0.00 H -ATOM 1370 HE3 MET A 92 -8.731 -16.049 -26.765 1.00 0.00 H -ATOM 1371 N THR A 93 -10.513 -11.969 -32.130 1.00 0.00 N -ATOM 1372 CA THR A 93 -11.465 -12.008 -33.237 1.00 0.00 C -ATOM 1373 C THR A 93 -11.966 -13.403 -33.549 1.00 0.00 C -ATOM 1374 O THR A 93 -11.479 -14.387 -33.008 1.00 0.00 O -ATOM 1375 CB THR A 93 -10.851 -11.459 -34.540 1.00 0.00 C -ATOM 1376 OG1 THR A 93 -9.827 -12.353 -35.005 1.00 0.00 O -ATOM 1377 CG2 THR A 93 -10.294 -10.054 -34.330 1.00 0.00 C -ATOM 1378 H THR A 93 -9.503 -12.204 -32.238 1.00 0.00 H -ATOM 1379 HA THR A 93 -12.263 -11.428 -32.988 1.00 0.00 H -ATOM 1380 HB THR A 93 -11.579 -11.413 -35.253 1.00 0.00 H -ATOM 1381 HG21 THR A 93 -10.015 -9.666 -35.210 1.00 0.00 H -ATOM 1382 HG22 THR A 93 -10.997 -9.470 -33.920 1.00 0.00 H -ATOM 1383 HG23 THR A 93 -9.500 -10.093 -33.720 1.00 0.00 H -ATOM 1384 HG1 THR A 93 -9.039 -12.333 -34.382 1.00 0.00 H -ATOM 1385 N VAL A 94 -12.944 -13.478 -34.438 1.00 0.00 N -ATOM 1386 CA VAL A 94 -13.426 -14.752 -34.920 1.00 0.00 C -ATOM 1387 C VAL A 94 -12.328 -15.474 -35.726 1.00 0.00 C -ATOM 1388 O VAL A 94 -12.221 -16.700 -35.689 1.00 0.00 O -ATOM 1389 CB VAL A 94 -14.704 -14.552 -35.747 1.00 0.00 C -ATOM 1390 CG1 VAL A 94 -15.135 -15.842 -36.417 1.00 0.00 C -ATOM 1391 CG2 VAL A 94 -15.821 -14.040 -34.838 1.00 0.00 C -ATOM 1392 H VAL A 94 -13.323 -12.561 -34.749 1.00 0.00 H -ATOM 1393 HA VAL A 94 -13.649 -15.334 -34.132 1.00 0.00 H -ATOM 1394 HB VAL A 94 -14.496 -13.899 -36.474 1.00 0.00 H -ATOM 1395 HG11 VAL A 94 -15.321 -16.537 -35.721 1.00 0.00 H -ATOM 1396 HG12 VAL A 94 -15.964 -15.682 -36.954 1.00 0.00 H -ATOM 1397 HG13 VAL A 94 -14.407 -16.167 -37.022 1.00 0.00 H -ATOM 1398 HG21 VAL A 94 -15.809 -14.556 -33.983 1.00 0.00 H -ATOM 1399 HG22 VAL A 94 -15.671 -13.070 -34.651 1.00 0.00 H -ATOM 1400 HG23 VAL A 94 -16.699 -14.165 -35.297 1.00 0.00 H -ATOM 1401 N ARG A 95 -11.512 -14.714 -36.456 1.00 0.00 N -ATOM 1402 CA ARG A 95 -10.390 -15.294 -37.207 1.00 0.00 C -ATOM 1403 C ARG A 95 -9.372 -15.937 -36.269 1.00 0.00 C -ATOM 1404 O ARG A 95 -8.850 -17.024 -36.543 1.00 0.00 O -ATOM 1405 CB ARG A 95 -9.700 -14.231 -38.068 1.00 0.00 C -ATOM 1406 CG ARG A 95 -10.584 -13.561 -39.111 1.00 0.00 C -ATOM 1407 CD ARG A 95 -9.834 -12.544 -39.900 1.00 0.00 C -ATOM 1408 NE ARG A 95 -10.675 -11.900 -40.900 1.00 0.00 N -ATOM 1409 CZ ARG A 95 -10.233 -10.959 -41.727 1.00 0.00 C -ATOM 1410 NH1 ARG A 95 -9.039 -10.400 -41.568 1.00 0.00 N -ATOM 1411 NH2 ARG A 95 -11.025 -10.528 -42.706 1.00 0.00 N -ATOM 1412 H ARG A 95 -11.731 -13.703 -36.449 1.00 0.00 H -ATOM 1413 HA ARG A 95 -10.750 -16.001 -37.827 1.00 0.00 H -ATOM 1414 HB2 ARG A 95 -9.347 -13.519 -37.459 1.00 0.00 H -ATOM 1415 HB3 ARG A 95 -8.935 -14.666 -38.546 1.00 0.00 H -ATOM 1416 HG2 ARG A 95 -10.938 -14.260 -39.734 1.00 0.00 H -ATOM 1417 HG3 ARG A 95 -11.349 -13.112 -38.647 1.00 0.00 H -ATOM 1418 HD2 ARG A 95 -9.482 -11.847 -39.276 1.00 0.00 H -ATOM 1419 HD3 ARG A 95 -9.070 -12.995 -40.362 1.00 0.00 H -ATOM 1420 HE ARG A 95 -11.634 -12.180 -40.967 1.00 0.00 H -ATOM 1421 HH11 ARG A 95 -8.441 -10.699 -40.824 1.00 0.00 H -ATOM 1422 HH12 ARG A 95 -8.736 -9.679 -42.193 1.00 0.00 H -ATOM 1423 HH21 ARG A 95 -11.935 -10.927 -42.826 1.00 0.00 H -ATOM 1424 HH22 ARG A 95 -10.711 -9.808 -43.323 1.00 0.00 H -ATOM 1425 N GLU A 96 -9.101 -15.258 -35.159 1.00 0.00 N -ATOM 1426 CA GLU A 96 -8.170 -15.758 -34.160 1.00 0.00 C -ATOM 1427 C GLU A 96 -8.716 -16.997 -33.452 1.00 0.00 C -ATOM 1428 O GLU A 96 -8.033 -18.013 -33.327 1.00 0.00 O -ATOM 1429 CB GLU A 96 -7.866 -14.666 -33.142 1.00 0.00 C -ATOM 1430 CG GLU A 96 -6.839 -13.660 -33.606 1.00 0.00 C -ATOM 1431 CD GLU A 96 -6.900 -12.362 -32.814 1.00 0.00 C -ATOM 1432 OE1 GLU A 96 -8.006 -11.790 -32.704 1.00 0.00 O -ATOM 1433 OE2 GLU A 96 -5.849 -11.904 -32.316 1.00 0.00 O -ATOM 1434 H GLU A 96 -9.606 -14.352 -35.070 1.00 0.00 H -ATOM 1435 HA GLU A 96 -7.289 -15.987 -34.598 1.00 0.00 H -ATOM 1436 HB2 GLU A 96 -8.705 -14.180 -32.965 1.00 0.00 H -ATOM 1437 HB3 GLU A 96 -7.516 -15.101 -32.330 1.00 0.00 H -ATOM 1438 HG2 GLU A 96 -5.944 -14.041 -33.474 1.00 0.00 H -ATOM 1439 HG3 GLU A 96 -7.018 -13.438 -34.546 1.00 0.00 H -ATOM 1440 N PHE A 97 -9.968 -16.904 -33.023 1.00 0.00 N -ATOM 1441 CA PHE A 97 -10.650 -17.971 -32.304 1.00 0.00 C -ATOM 1442 C PHE A 97 -10.724 -19.253 -33.146 1.00 0.00 C -ATOM 1443 O PHE A 97 -10.421 -20.344 -32.649 1.00 0.00 O -ATOM 1444 CB PHE A 97 -12.048 -17.488 -31.898 1.00 0.00 C -ATOM 1445 CG PHE A 97 -12.755 -18.395 -30.941 1.00 0.00 C -ATOM 1446 CD1 PHE A 97 -13.437 -19.520 -31.391 1.00 0.00 C -ATOM 1447 CD2 PHE A 97 -12.737 -18.123 -29.587 1.00 0.00 C -ATOM 1448 CE1 PHE A 97 -14.074 -20.354 -30.510 1.00 0.00 C -ATOM 1449 CE2 PHE A 97 -13.375 -18.955 -28.706 1.00 0.00 C -ATOM 1450 CZ PHE A 97 -14.045 -20.069 -29.168 1.00 0.00 C -ATOM 1451 H PHE A 97 -10.430 -15.987 -33.248 1.00 0.00 H -ATOM 1452 HA PHE A 97 -10.090 -18.192 -31.497 1.00 0.00 H -ATOM 1453 HB2 PHE A 97 -11.945 -16.602 -31.467 1.00 0.00 H -ATOM 1454 HB3 PHE A 97 -12.593 -17.422 -32.723 1.00 0.00 H -ATOM 1455 HD1 PHE A 97 -13.459 -19.720 -32.370 1.00 0.00 H -ATOM 1456 HD2 PHE A 97 -12.253 -17.312 -29.253 1.00 0.00 H -ATOM 1457 HE1 PHE A 97 -14.561 -21.170 -30.852 1.00 0.00 H -ATOM 1458 HE2 PHE A 97 -13.355 -18.749 -27.709 1.00 0.00 H -ATOM 1459 HZ PHE A 97 -14.515 -20.677 -28.517 1.00 0.00 H -ATOM 1460 N ARG A 98 -11.125 -19.129 -34.413 1.00 0.00 N -ATOM 1461 CA ARG A 98 -11.218 -20.294 -35.297 1.00 0.00 C -ATOM 1462 C ARG A 98 -9.848 -20.968 -35.468 1.00 0.00 C -ATOM 1463 O ARG A 98 -9.753 -22.186 -35.658 1.00 0.00 O -ATOM 1464 CB ARG A 98 -11.801 -19.906 -36.656 1.00 0.00 C -ATOM 1465 CG ARG A 98 -12.038 -21.097 -37.591 1.00 0.00 C -ATOM 1466 CD ARG A 98 -12.263 -20.655 -39.036 1.00 0.00 C -ATOM 1467 NE ARG A 98 -11.641 -19.361 -39.301 1.00 0.00 N -ATOM 1468 CZ ARG A 98 -11.761 -18.692 -40.442 1.00 0.00 C -ATOM 1469 NH1 ARG A 98 -12.489 -19.191 -41.432 1.00 0.00 N -ATOM 1470 NH2 ARG A 98 -11.159 -17.519 -40.589 1.00 0.00 N -ATOM 1471 H ARG A 98 -11.357 -18.167 -34.707 1.00 0.00 H -ATOM 1472 HA ARG A 98 -11.851 -20.961 -34.890 1.00 0.00 H -ATOM 1473 HB2 ARG A 98 -12.675 -19.458 -36.507 1.00 0.00 H -ATOM 1474 HB3 ARG A 98 -11.166 -19.289 -37.107 1.00 0.00 H -ATOM 1475 HG2 ARG A 98 -11.242 -21.696 -37.570 1.00 0.00 H -ATOM 1476 HG3 ARG A 98 -12.847 -21.595 -37.290 1.00 0.00 H -ATOM 1477 HD2 ARG A 98 -11.865 -21.343 -39.632 1.00 0.00 H -ATOM 1478 HD3 ARG A 98 -13.243 -20.589 -39.186 1.00 0.00 H -ATOM 1479 HE ARG A 98 -11.084 -18.949 -38.570 1.00 0.00 H -ATOM 1480 HH11 ARG A 98 -12.971 -20.057 -41.334 1.00 0.00 H -ATOM 1481 HH12 ARG A 98 -12.558 -18.684 -42.302 1.00 0.00 H -ATOM 1482 HH21 ARG A 98 -10.631 -17.134 -39.828 1.00 0.00 H -ATOM 1483 HH22 ARG A 98 -11.230 -17.020 -41.450 1.00 0.00 H -ATOM 1484 N LYS A 99 -8.788 -20.167 -35.409 1.00 0.00 N -ATOM 1485 CA LYS A 99 -7.441 -20.706 -35.502 1.00 0.00 C -ATOM 1486 C LYS A 99 -7.152 -21.600 -34.302 1.00 0.00 C -ATOM 1487 O LYS A 99 -6.702 -22.731 -34.466 1.00 0.00 O -ATOM 1488 CB LYS A 99 -6.412 -19.576 -35.583 1.00 0.00 C -ATOM 1489 CG LYS A 99 -6.575 -18.652 -36.783 1.00 0.00 C -ATOM 1490 CD LYS A 99 -5.522 -17.560 -36.798 1.00 0.00 C -ATOM 1491 CE LYS A 99 -5.663 -16.631 -37.981 1.00 0.00 C -ATOM 1492 NZ LYS A 99 -4.614 -15.580 -37.953 1.00 0.00 N -ATOM 1493 H LYS A 99 -9.002 -19.163 -35.295 1.00 0.00 H -ATOM 1494 HA LYS A 99 -7.364 -21.256 -36.339 1.00 0.00 H -ATOM 1495 HB2 LYS A 99 -6.488 -19.025 -34.751 1.00 0.00 H -ATOM 1496 HB3 LYS A 99 -5.500 -19.987 -35.625 1.00 0.00 H -ATOM 1497 HG2 LYS A 99 -6.494 -19.193 -37.622 1.00 0.00 H -ATOM 1498 HG3 LYS A 99 -7.482 -18.230 -36.748 1.00 0.00 H -ATOM 1499 HD2 LYS A 99 -5.603 -17.024 -35.957 1.00 0.00 H -ATOM 1500 HD3 LYS A 99 -4.616 -17.986 -36.832 1.00 0.00 H -ATOM 1501 HE2 LYS A 99 -5.578 -17.159 -38.826 1.00 0.00 H -ATOM 1502 HE3 LYS A 99 -6.564 -16.196 -37.951 1.00 0.00 H -ATOM 1503 HZ1 LYS A 99 -3.791 -15.919 -38.410 1.00 0.00 H -ATOM 1504 HZ2 LYS A 99 -4.947 -14.765 -38.427 1.00 0.00 H -ATOM 1505 HZ3 LYS A 99 -4.398 -15.350 -37.004 1.00 0.00 H -ATOM 1506 N ILE A 100 -7.470 -21.109 -33.100 1.00 0.00 N -ATOM 1507 CA ILE A 100 -7.210 -21.854 -31.858 1.00 0.00 C -ATOM 1508 C ILE A 100 -8.178 -23.027 -31.667 1.00 0.00 C -ATOM 1509 O ILE A 100 -7.836 -24.023 -31.042 1.00 0.00 O -ATOM 1510 CB ILE A 100 -7.277 -20.934 -30.616 1.00 0.00 C -ATOM 1511 CG1 ILE A 100 -6.422 -19.692 -30.826 1.00 0.00 C -ATOM 1512 CG2 ILE A 100 -6.752 -21.642 -29.383 1.00 0.00 C -ATOM 1513 CD1 ILE A 100 -6.484 -18.707 -29.666 1.00 0.00 C -ATOM 1514 H ILE A 100 -7.910 -20.169 -33.117 1.00 0.00 H -ATOM 1515 HA ILE A 100 -6.291 -22.254 -31.960 1.00 0.00 H -ATOM 1516 HB ILE A 100 -8.223 -20.648 -30.503 1.00 0.00 H -ATOM 1517 HG12 ILE A 100 -5.474 -19.972 -30.956 1.00 0.00 H -ATOM 1518 HG13 ILE A 100 -6.736 -19.226 -31.651 1.00 0.00 H -ATOM 1519 HG21 ILE A 100 -6.819 -21.035 -28.592 1.00 0.00 H -ATOM 1520 HG22 ILE A 100 -7.291 -22.466 -29.213 1.00 0.00 H -ATOM 1521 HG23 ILE A 100 -5.796 -21.897 -29.523 1.00 0.00 H -ATOM 1522 HD11 ILE A 100 -6.162 -19.158 -28.837 1.00 0.00 H -ATOM 1523 HD12 ILE A 100 -5.903 -17.923 -29.872 1.00 0.00 H -ATOM 1524 HD13 ILE A 100 -7.427 -18.407 -29.543 1.00 0.00 H -ATOM 1525 N ALA A 101 -9.383 -22.896 -32.208 1.00 0.00 N -ATOM 1526 CA ALA A 101 -10.397 -23.942 -32.115 1.00 0.00 C -ATOM 1527 C ALA A 101 -10.071 -25.136 -33.010 1.00 0.00 C -ATOM 1528 O ALA A 101 -10.388 -26.280 -32.676 1.00 0.00 O -ATOM 1529 CB ALA A 101 -11.753 -23.386 -32.467 1.00 0.00 C -ATOM 1530 H ALA A 101 -9.542 -21.991 -32.700 1.00 0.00 H -ATOM 1531 HA ALA A 101 -10.445 -24.264 -31.157 1.00 0.00 H -ATOM 1532 HB1 ALA A 101 -12.382 -24.134 -32.689 1.00 0.00 H -ATOM 1533 HB2 ALA A 101 -12.122 -22.869 -31.692 1.00 0.00 H -ATOM 1534 HB3 ALA A 101 -11.677 -22.777 -33.259 1.00 0.00 H -ATOM 1535 N ASN A 102 -9.484 -24.864 -34.174 1.00 0.00 N -ATOM 1536 CA ASN A 102 -9.169 -25.926 -35.125 1.00 0.00 C -ATOM 1537 C ASN A 102 -7.740 -26.425 -34.953 1.00 0.00 C -ATOM 1538 O ASN A 102 -7.342 -27.415 -35.566 1.00 0.00 O -ATOM 1539 CB ASN A 102 -9.387 -25.444 -36.564 1.00 0.00 C -ATOM 1540 CG ASN A 102 -10.843 -25.172 -36.870 1.00 0.00 C -ATOM 1541 H ASN A 102 -9.278 -23.865 -34.339 1.00 0.00 H -ATOM 1542 HA ASN A 102 -9.779 -26.701 -34.918 1.00 0.00 H -ATOM 1543 HB2 ASN A 102 -8.870 -24.603 -36.693 1.00 0.00 H -ATOM 1544 HB3 ASN A 102 -9.055 -26.150 -37.183 1.00 0.00 H -ATOM 1545 OD1 ASN A 102 -11.735 -25.834 -36.336 1.00 0.00 O -ATOM 1546 ND2 ASN A 102 -11.094 -24.208 -37.745 1.00 0.00 N -ATOM 1547 HD22 ASN A 102 -10.336 -23.708 -38.169 1.00 0.00 H -ATOM 1548 HD21 ASN A 102 -12.037 -23.978 -37.984 1.00 0.00 H -ATOM 1549 N SER A 103 -6.984 -25.713 -34.119 1.00 0.00 N -ATOM 1550 CA SER A 103 -5.668 -26.129 -33.668 1.00 0.00 C -ATOM 1551 C SER A 103 -5.637 -27.574 -33.166 1.00 0.00 C -ATOM 1552 O SER A 103 -6.644 -28.099 -32.699 1.00 0.00 O -ATOM 1553 CB SER A 103 -5.190 -25.197 -32.567 1.00 0.00 C -ATOM 1554 OG SER A 103 -4.398 -25.908 -31.639 1.00 0.00 O -ATOM 1555 H SER A 103 -7.432 -24.810 -33.812 1.00 0.00 H -ATOM 1556 HA SER A 103 -5.029 -26.065 -34.454 1.00 0.00 H -ATOM 1557 HB2 SER A 103 -4.645 -24.471 -32.971 1.00 0.00 H -ATOM 1558 HB3 SER A 103 -5.980 -24.820 -32.097 1.00 0.00 H -ATOM 1559 HG SER A 103 -4.586 -25.577 -30.714 1.00 0.00 H -ATOM 1560 N ASP A 104 -4.473 -28.210 -33.240 1.00 0.00 N -ATOM 1561 CA ASP A 104 -4.365 -29.611 -32.859 1.00 0.00 C -ATOM 1562 C ASP A 104 -4.510 -29.809 -31.347 1.00 0.00 C -ATOM 1563 O ASP A 104 -4.792 -30.918 -30.900 1.00 0.00 O -ATOM 1564 CB ASP A 104 -3.030 -30.195 -33.337 1.00 0.00 C -ATOM 1565 CG ASP A 104 -2.838 -30.143 -34.840 1.00 0.00 C -ATOM 1566 OD1 ASP A 104 -3.726 -29.656 -35.570 1.00 0.00 O -ATOM 1567 OD2 ASP A 104 -1.766 -30.590 -35.281 1.00 0.00 O -ATOM 1568 H ASP A 104 -3.681 -27.642 -33.580 1.00 0.00 H -ATOM 1569 HA ASP A 104 -5.135 -30.102 -33.292 1.00 0.00 H -ATOM 1570 HB2 ASP A 104 -2.297 -29.676 -32.902 1.00 0.00 H -ATOM 1571 HB3 ASP A 104 -2.989 -31.147 -33.041 1.00 0.00 H -ATOM 1572 N LYS A 105 -4.367 -28.744 -30.557 1.00 0.00 N -ATOM 1573 CA LYS A 105 -4.423 -28.888 -29.095 1.00 0.00 C -ATOM 1574 C LYS A 105 -5.843 -28.657 -28.545 1.00 0.00 C -ATOM 1575 O LYS A 105 -6.152 -29.056 -27.417 1.00 0.00 O -ATOM 1576 CB LYS A 105 -3.405 -27.942 -28.440 1.00 0.00 C -ATOM 1577 CG LYS A 105 -3.336 -27.900 -26.890 1.00 0.00 C -ATOM 1578 CD LYS A 105 -2.511 -26.695 -26.401 1.00 0.00 C -ATOM 1579 CE LYS A 105 -2.717 -26.360 -24.928 1.00 0.00 C -ATOM 1580 NZ LYS A 105 -3.196 -24.962 -24.726 1.00 0.00 N -ATOM 1581 H LYS A 105 -4.220 -27.849 -31.039 1.00 0.00 H -ATOM 1582 HA LYS A 105 -4.135 -29.823 -28.850 1.00 0.00 H -ATOM 1583 HB2 LYS A 105 -2.482 -28.190 -28.775 1.00 0.00 H -ATOM 1584 HB3 LYS A 105 -3.600 -27.000 -28.758 1.00 0.00 H -ATOM 1585 HG2 LYS A 105 -4.261 -27.823 -26.534 1.00 0.00 H -ATOM 1586 HG3 LYS A 105 -2.907 -28.736 -26.568 1.00 0.00 H -ATOM 1587 HD2 LYS A 105 -1.540 -26.898 -26.550 1.00 0.00 H -ATOM 1588 HD3 LYS A 105 -2.766 -25.895 -26.949 1.00 0.00 H -ATOM 1589 HE2 LYS A 105 -3.391 -26.998 -24.542 1.00 0.00 H -ATOM 1590 HE3 LYS A 105 -1.845 -26.482 -24.443 1.00 0.00 H -ATOM 1591 HZ1 LYS A 105 -3.130 -24.727 -23.757 1.00 0.00 H -ATOM 1592 HZ2 LYS A 105 -2.629 -24.338 -25.262 1.00 0.00 H -ATOM 1593 HZ3 LYS A 105 -4.147 -24.893 -25.025 1.00 0.00 H -ATOM 1594 N TYR A 106 -6.716 -28.065 -29.359 1.00 0.00 N -ATOM 1595 CA TYR A 106 -8.097 -27.819 -28.958 1.00 0.00 C -ATOM 1596 C TYR A 106 -9.164 -28.458 -29.852 1.00 0.00 C -ATOM 1597 O TYR A 106 -10.347 -28.428 -29.514 1.00 0.00 O -ATOM 1598 CB TYR A 106 -8.335 -26.319 -28.877 1.00 0.00 C -ATOM 1599 CG TYR A 106 -7.584 -25.682 -27.732 1.00 0.00 C -ATOM 1600 CD1 TYR A 106 -7.932 -25.970 -26.420 1.00 0.00 C -ATOM 1601 CD2 TYR A 106 -6.542 -24.797 -27.953 1.00 0.00 C -ATOM 1602 CE1 TYR A 106 -7.266 -25.394 -25.365 1.00 0.00 C -ATOM 1603 CE2 TYR A 106 -5.861 -24.219 -26.902 1.00 0.00 C -ATOM 1604 CZ TYR A 106 -6.213 -24.528 -25.612 1.00 0.00 C -ATOM 1605 OH TYR A 106 -5.541 -23.954 -24.549 1.00 0.00 O -ATOM 1606 H TYR A 106 -6.333 -27.799 -30.287 1.00 0.00 H -ATOM 1607 HA TYR A 106 -8.223 -28.190 -28.012 1.00 0.00 H -ATOM 1608 HB2 TYR A 106 -8.025 -25.904 -29.722 1.00 0.00 H -ATOM 1609 HB3 TYR A 106 -9.304 -26.160 -28.739 1.00 0.00 H -ATOM 1610 HD1 TYR A 106 -8.685 -26.611 -26.241 1.00 0.00 H -ATOM 1611 HD2 TYR A 106 -6.278 -24.574 -28.893 1.00 0.00 H -ATOM 1612 HE1 TYR A 106 -7.535 -25.596 -24.420 1.00 0.00 H -ATOM 1613 HE2 TYR A 106 -5.112 -23.575 -27.081 1.00 0.00 H -ATOM 1614 HH TYR A 106 -6.135 -23.959 -23.748 1.00 0.00 H -ATOM 1615 N CYS A 107 -8.761 -29.081 -30.954 1.00 0.00 N -ATOM 1616 CA CYS A 107 -9.748 -29.567 -31.923 1.00 0.00 C -ATOM 1617 C CYS A 107 -10.537 -30.781 -31.455 1.00 0.00 C -ATOM 1618 O CYS A 107 -10.169 -31.449 -30.492 1.00 0.00 O -ATOM 1619 CB CYS A 107 -9.074 -29.911 -33.254 1.00 0.00 C -ATOM 1620 SG CYS A 107 -7.881 -31.277 -33.191 1.00 0.00 S -ATOM 1621 H CYS A 107 -7.747 -29.188 -31.064 1.00 0.00 H -ATOM 1622 HA CYS A 107 -10.408 -28.811 -32.101 1.00 0.00 H -ATOM 1623 HB2 CYS A 107 -9.791 -30.152 -33.911 1.00 0.00 H -ATOM 1624 HB3 CYS A 107 -8.594 -29.092 -33.579 1.00 0.00 H -ATOM 1625 HG CYS A 107 -7.149 -31.046 -32.552 1.00 0.00 H -ATOM 1626 N THR A 108 -11.657 -31.029 -32.129 1.00 0.00 N -ATOM 1627 CA THR A 108 -12.494 -32.204 -31.867 1.00 0.00 C -ATOM 1628 C THR A 108 -11.756 -33.506 -32.161 1.00 0.00 C -ATOM 1629 O THR A 108 -10.988 -33.578 -33.119 1.00 0.00 O -ATOM 1630 CB THR A 108 -13.776 -32.195 -32.709 1.00 0.00 C -ATOM 1631 OG1 THR A 108 -14.320 -30.870 -32.771 1.00 0.00 O -ATOM 1632 CG2 THR A 108 -14.785 -33.134 -32.121 1.00 0.00 C -ATOM 1633 H THR A 108 -11.890 -30.319 -32.858 1.00 0.00 H -ATOM 1634 HA THR A 108 -12.751 -32.198 -30.890 1.00 0.00 H -ATOM 1635 HB THR A 108 -13.549 -32.489 -33.663 1.00 0.00 H -ATOM 1636 HG21 THR A 108 -15.709 -32.741 -32.183 1.00 0.00 H -ATOM 1637 HG22 THR A 108 -14.778 -34.012 -32.614 1.00 0.00 H -ATOM 1638 HG23 THR A 108 -14.578 -33.311 -31.152 1.00 0.00 H -ATOM 1639 HG1 THR A 108 -15.090 -30.778 -32.131 1.00 0.00 H -ATOM 1640 N PRO A 109 -11.946 -34.523 -31.309 1.00 0.00 N -ATOM 1641 CA PRO A 109 -11.427 -35.876 -31.582 1.00 0.00 C -ATOM 1642 C PRO A 109 -12.254 -36.695 -32.604 1.00 0.00 C -ATOM 1643 O PRO A 109 -13.428 -36.388 -32.844 1.00 0.00 O -ATOM 1644 CB PRO A 109 -11.463 -36.544 -30.201 1.00 0.00 C -ATOM 1645 CG PRO A 109 -11.519 -35.400 -29.209 1.00 0.00 C -ATOM 1646 CD PRO A 109 -12.304 -34.334 -29.892 1.00 0.00 C -ATOM 1647 HA PRO A 109 -10.453 -35.829 -31.882 1.00 0.00 H -ATOM 1648 HB2 PRO A 109 -12.273 -37.128 -30.108 1.00 0.00 H -ATOM 1649 HB3 PRO A 109 -10.642 -37.098 -30.051 1.00 0.00 H -ATOM 1650 HG2 PRO A 109 -11.966 -35.705 -28.364 1.00 0.00 H -ATOM 1651 HG3 PRO A 109 -10.589 -35.093 -28.993 1.00 0.00 H -ATOM 1652 HD2 PRO A 109 -13.288 -34.455 -29.763 1.00 0.00 H -ATOM 1653 HD3 PRO A 109 -12.038 -33.419 -29.585 1.00 0.00 H -ATOM 1654 N ARG A 110 -11.647 -37.733 -33.188 1.00 0.00 N -ATOM 1655 CA ARG A 110 -12.342 -38.592 -34.155 1.00 0.00 C -ATOM 1656 C ARG A 110 -13.188 -39.610 -33.405 1.00 0.00 C -ATOM 1657 O ARG A 110 -12.842 -40.000 -32.291 1.00 0.00 O -ATOM 1658 CB ARG A 110 -11.356 -39.292 -35.095 1.00 0.00 C -ATOM 1659 CG ARG A 110 -10.485 -38.361 -35.931 1.00 0.00 C -ATOM 1660 CD ARG A 110 -9.557 -39.122 -36.815 1.00 0.00 C -ATOM 1661 NE ARG A 110 -8.722 -38.238 -37.616 1.00 0.00 N -ATOM 1662 CZ ARG A 110 -7.816 -38.679 -38.482 1.00 0.00 C -ATOM 1663 NH1 ARG A 110 -7.471 -39.961 -38.534 1.00 0.00 N -ATOM 1664 NH2 ARG A 110 -7.201 -37.809 -39.281 1.00 0.00 N -ATOM 1665 H ARG A 110 -10.661 -37.876 -32.904 1.00 0.00 H -ATOM 1666 HA ARG A 110 -12.942 -38.022 -34.717 1.00 0.00 H -ATOM 1667 HB2 ARG A 110 -10.751 -39.865 -34.542 1.00 0.00 H -ATOM 1668 HB3 ARG A 110 -11.879 -39.869 -35.722 1.00 0.00 H -ATOM 1669 HG2 ARG A 110 -11.076 -37.787 -36.497 1.00 0.00 H -ATOM 1670 HG3 ARG A 110 -9.948 -37.783 -35.317 1.00 0.00 H -ATOM 1671 HD2 ARG A 110 -8.969 -39.696 -36.246 1.00 0.00 H -ATOM 1672 HD3 ARG A 110 -10.098 -39.700 -37.426 1.00 0.00 H -ATOM 1673 HE ARG A 110 -8.836 -37.250 -37.510 1.00 0.00 H -ATOM 1674 HH11 ARG A 110 -7.911 -40.622 -37.926 1.00 0.00 H -ATOM 1675 HH12 ARG A 110 -6.772 -40.265 -39.182 1.00 0.00 H -ATOM 1676 HH21 ARG A 110 -7.437 -36.839 -39.239 1.00 0.00 H -ATOM 1677 HH22 ARG A 110 -6.504 -38.128 -39.923 1.00 0.00 H -ATOM 1678 N TYR A 111 -14.294 -40.040 -34.007 1.00 0.00 N -ATOM 1679 CA TYR A 111 -15.211 -40.943 -33.312 1.00 0.00 C -ATOM 1680 C TYR A 111 -16.205 -41.689 -34.205 1.00 0.00 C -ATOM 1681 O TYR A 111 -16.446 -41.309 -35.349 1.00 0.00 O -ATOM 1682 CB TYR A 111 -15.985 -40.164 -32.239 1.00 0.00 C -ATOM 1683 CG TYR A 111 -16.850 -39.034 -32.767 1.00 0.00 C -ATOM 1684 CD1 TYR A 111 -16.287 -37.814 -33.130 1.00 0.00 C -ATOM 1685 CD2 TYR A 111 -18.228 -39.185 -32.901 1.00 0.00 C -ATOM 1686 CE1 TYR A 111 -17.071 -36.774 -33.607 1.00 0.00 C -ATOM 1687 CE2 TYR A 111 -19.018 -38.149 -33.380 1.00 0.00 C -ATOM 1688 CZ TYR A 111 -18.432 -36.947 -33.729 1.00 0.00 C -ATOM 1689 OH TYR A 111 -19.204 -35.910 -34.203 1.00 0.00 O -ATOM 1690 H TYR A 111 -14.441 -39.696 -34.965 1.00 0.00 H -ATOM 1691 HA TYR A 111 -14.649 -41.644 -32.819 1.00 0.00 H -ATOM 1692 HB2 TYR A 111 -16.577 -40.808 -31.753 1.00 0.00 H -ATOM 1693 HB3 TYR A 111 -15.322 -39.774 -31.599 1.00 0.00 H -ATOM 1694 HD1 TYR A 111 -15.297 -37.683 -33.045 1.00 0.00 H -ATOM 1695 HD2 TYR A 111 -18.653 -40.052 -32.650 1.00 0.00 H -ATOM 1696 HE1 TYR A 111 -16.646 -35.902 -33.862 1.00 0.00 H -ATOM 1697 HE2 TYR A 111 -20.006 -38.273 -33.471 1.00 0.00 H -ATOM 1698 HH TYR A 111 -18.890 -35.055 -33.794 1.00 0.00 H -ATOM 1699 N SER A 112 -16.763 -42.769 -33.659 1.00 0.00 N -ATOM 1700 CA SER A 112 -17.810 -43.541 -34.325 1.00 0.00 C -ATOM 1701 C SER A 112 -19.201 -42.981 -34.013 1.00 0.00 C -ATOM 1702 O SER A 112 -19.712 -42.101 -34.718 1.00 0.00 O -ATOM 1703 CB SER A 112 -17.737 -45.015 -33.911 1.00 0.00 C -ATOM 1704 OG SER A 112 -17.906 -45.182 -32.518 1.00 0.00 O -ATOM 1705 H SER A 112 -16.388 -43.016 -32.715 1.00 0.00 H -ATOM 1706 HA SER A 112 -17.667 -43.470 -35.320 1.00 0.00 H -ATOM 1707 HB2 SER A 112 -18.456 -45.517 -34.390 1.00 0.00 H -ATOM 1708 HB3 SER A 112 -16.844 -45.376 -34.176 1.00 0.00 H -ATOM 1709 HG SER A 112 -17.212 -44.652 -32.030 1.00 0.00 H -ATOM 1710 N GLU A 113 -19.798 -43.480 -32.934 1.00 0.00 N -ATOM 1711 CA GLU A 113 -21.110 -43.013 -32.519 1.00 0.00 C -ATOM 1712 C GLU A 113 -20.992 -41.776 -31.620 1.00 0.00 C -ATOM 1713 O GLU A 113 -19.906 -41.450 -31.134 1.00 0.00 O -ATOM 1714 CB GLU A 113 -21.859 -44.136 -31.796 1.00 0.00 C -ATOM 1715 CG GLU A 113 -22.148 -45.421 -32.554 1.00 0.00 C -ATOM 1716 CD GLU A 113 -22.880 -46.490 -31.809 1.00 0.00 C -ATOM 1717 OE1 GLU A 113 -23.249 -46.380 -30.647 1.00 0.00 O -ATOM 1718 OE2 GLU A 113 -23.064 -47.513 -32.500 1.00 0.00 O -ATOM 1719 H GLU A 113 -19.259 -44.208 -32.433 1.00 0.00 H -ATOM 1720 HA GLU A 113 -21.664 -42.781 -33.327 1.00 0.00 H -ATOM 1721 HB2 GLU A 113 -21.318 -44.382 -30.988 1.00 0.00 H -ATOM 1722 HB3 GLU A 113 -22.740 -43.762 -31.496 1.00 0.00 H -ATOM 1723 HG2 GLU A 113 -22.692 -45.181 -33.360 1.00 0.00 H -ATOM 1724 HG3 GLU A 113 -21.271 -45.802 -32.852 1.00 0.00 H -ATOM 1725 N PHE A 114 -22.111 -41.081 -31.420 1.00 0.00 N -ATOM 1726 CA PHE A 114 -22.157 -39.938 -30.514 1.00 0.00 C -ATOM 1727 C PHE A 114 -21.790 -40.334 -29.093 1.00 0.00 C -ATOM 1728 O PHE A 114 -21.113 -39.591 -28.370 1.00 0.00 O -ATOM 1729 CB PHE A 114 -23.539 -39.293 -30.508 1.00 0.00 C -ATOM 1730 CG PHE A 114 -23.767 -38.411 -29.322 1.00 0.00 C -ATOM 1731 CD1 PHE A 114 -23.228 -37.132 -29.285 1.00 0.00 C -ATOM 1732 CD2 PHE A 114 -24.491 -38.869 -28.225 1.00 0.00 C -ATOM 1733 CE1 PHE A 114 -23.415 -36.319 -28.186 1.00 0.00 C -ATOM 1734 CE2 PHE A 114 -24.686 -38.065 -27.116 1.00 0.00 C -ATOM 1735 CZ PHE A 114 -24.150 -36.782 -27.095 1.00 0.00 C -ATOM 1736 H PHE A 114 -22.934 -41.419 -31.957 1.00 0.00 H -ATOM 1737 HA PHE A 114 -21.453 -39.287 -30.828 1.00 0.00 H -ATOM 1738 HB2 PHE A 114 -23.620 -38.742 -31.322 1.00 0.00 H -ATOM 1739 HB3 PHE A 114 -24.210 -40.016 -30.488 1.00 0.00 H -ATOM 1740 HD1 PHE A 114 -22.700 -36.796 -30.062 1.00 0.00 H -ATOM 1741 HD2 PHE A 114 -24.876 -39.794 -28.242 1.00 0.00 H -ATOM 1742 HE1 PHE A 114 -23.020 -35.393 -28.171 1.00 0.00 H -ATOM 1743 HE2 PHE A 114 -25.214 -38.411 -26.327 1.00 0.00 H -ATOM 1744 HZ PHE A 114 -24.288 -36.190 -26.304 1.00 0.00 H -ATOM 1745 N GLU A 115 -22.268 -41.507 -28.693 1.00 0.00 N -ATOM 1746 CA GLU A 115 -22.002 -42.035 -27.364 1.00 0.00 C -ATOM 1747 C GLU A 115 -20.502 -42.009 -27.066 1.00 0.00 C -ATOM 1748 O GLU A 115 -20.100 -41.745 -25.939 1.00 0.00 O -ATOM 1749 CB GLU A 115 -22.571 -43.442 -27.234 1.00 0.00 C -ATOM 1750 CG GLU A 115 -24.091 -43.468 -27.314 1.00 0.00 C -ATOM 1751 CD GLU A 115 -24.700 -44.879 -27.187 1.00 0.00 C -ATOM 1752 OE1 GLU A 115 -24.059 -45.887 -27.036 1.00 0.00 O -ATOM 1753 OE2 GLU A 115 -25.947 -44.832 -27.273 1.00 0.00 O -ATOM 1754 H GLU A 115 -22.841 -42.007 -29.404 1.00 0.00 H -ATOM 1755 HA GLU A 115 -22.487 -41.487 -26.675 1.00 0.00 H -ATOM 1756 HB2 GLU A 115 -22.227 -43.977 -27.977 1.00 0.00 H -ATOM 1757 HB3 GLU A 115 -22.315 -43.793 -26.358 1.00 0.00 H -ATOM 1758 HG2 GLU A 115 -24.454 -42.931 -26.572 1.00 0.00 H -ATOM 1759 HG3 GLU A 115 -24.367 -43.116 -28.192 1.00 0.00 H -ATOM 1760 N GLU A 116 -19.684 -42.258 -28.086 1.00 0.00 N -ATOM 1761 CA GLU A 116 -18.230 -42.202 -27.943 1.00 0.00 C -ATOM 1762 C GLU A 116 -17.721 -40.788 -27.633 1.00 0.00 C -ATOM 1763 O GLU A 116 -16.857 -40.603 -26.774 1.00 0.00 O -ATOM 1764 CB GLU A 116 -17.549 -42.723 -29.214 1.00 0.00 C -ATOM 1765 CG GLU A 116 -16.032 -42.822 -29.104 1.00 0.00 C -ATOM 1766 CD GLU A 116 -15.380 -43.369 -30.367 1.00 0.00 C -ATOM 1767 OE1 GLU A 116 -16.116 -43.835 -31.269 1.00 0.00 O -ATOM 1768 OE2 GLU A 116 -14.130 -43.346 -30.451 1.00 0.00 O -ATOM 1769 H GLU A 116 -20.161 -42.492 -28.979 1.00 0.00 H -ATOM 1770 HA GLU A 116 -17.938 -42.829 -27.203 1.00 0.00 H -ATOM 1771 HB2 GLU A 116 -17.894 -43.626 -29.389 1.00 0.00 H -ATOM 1772 HB3 GLU A 116 -17.754 -42.097 -29.942 1.00 0.00 H -ATOM 1773 HG2 GLU A 116 -15.674 -41.919 -28.954 1.00 0.00 H -ATOM 1774 HG3 GLU A 116 -15.814 -43.437 -28.370 1.00 0.00 H -ATOM 1775 N LEU A 117 -18.231 -39.791 -28.343 1.00 0.00 N -ATOM 1776 CA LEU A 117 -17.791 -38.423 -28.101 1.00 0.00 C -ATOM 1777 C LEU A 117 -18.194 -37.989 -26.702 1.00 0.00 C -ATOM 1778 O LEU A 117 -17.426 -37.336 -25.992 1.00 0.00 O -ATOM 1779 CB LEU A 117 -18.381 -37.474 -29.126 1.00 0.00 C -ATOM 1780 CG LEU A 117 -17.838 -36.055 -29.033 1.00 0.00 C -ATOM 1781 CD1 LEU A 117 -16.430 -35.983 -29.603 1.00 0.00 C -ATOM 1782 CD2 LEU A 117 -18.774 -35.110 -29.765 1.00 0.00 C -ATOM 1783 H LEU A 117 -18.932 -40.057 -29.046 1.00 0.00 H -ATOM 1784 HA LEU A 117 -16.791 -38.391 -28.169 1.00 0.00 H -ATOM 1785 HB2 LEU A 117 -18.163 -37.817 -30.027 1.00 0.00 H -ATOM 1786 HB3 LEU A 117 -19.357 -37.430 -28.982 1.00 0.00 H -ATOM 1787 HG LEU A 117 -17.821 -35.773 -28.073 1.00 0.00 H -ATOM 1788 HD11 LEU A 117 -16.443 -36.262 -30.564 1.00 0.00 H -ATOM 1789 HD12 LEU A 117 -16.088 -35.045 -29.534 1.00 0.00 H -ATOM 1790 HD13 LEU A 117 -15.828 -36.594 -29.088 1.00 0.00 H -ATOM 1791 HD21 LEU A 117 -19.684 -35.147 -29.348 1.00 0.00 H -ATOM 1792 HD22 LEU A 117 -18.421 -34.175 -29.707 1.00 0.00 H -ATOM 1793 HD23 LEU A 117 -18.840 -35.380 -30.727 1.00 0.00 H -ATOM 1794 N GLU A 118 -19.397 -38.394 -26.303 1.00 0.00 N -ATOM 1795 CA GLU A 118 -19.938 -38.048 -24.995 1.00 0.00 C -ATOM 1796 C GLU A 118 -19.078 -38.617 -23.866 1.00 0.00 C -ATOM 1797 O GLU A 118 -18.752 -37.895 -22.929 1.00 0.00 O -ATOM 1798 CB GLU A 118 -21.389 -38.536 -24.875 1.00 0.00 C -ATOM 1799 CG GLU A 118 -22.061 -38.221 -23.539 1.00 0.00 C -ATOM 1800 CD GLU A 118 -23.511 -38.720 -23.458 1.00 0.00 C -ATOM 1801 OE1 GLU A 118 -23.916 -39.550 -24.304 1.00 0.00 O -ATOM 1802 OE2 GLU A 118 -24.254 -38.265 -22.552 1.00 0.00 O -ATOM 1803 H GLU A 118 -19.912 -38.973 -27.000 1.00 0.00 H -ATOM 1804 HA GLU A 118 -19.988 -37.045 -24.902 1.00 0.00 H -ATOM 1805 HB2 GLU A 118 -21.913 -38.092 -25.582 1.00 0.00 H -ATOM 1806 HB3 GLU A 118 -21.385 -39.515 -24.981 1.00 0.00 H -ATOM 1807 HG2 GLU A 118 -21.558 -38.671 -22.826 1.00 0.00 H -ATOM 1808 HG3 GLU A 118 -22.083 -37.246 -23.424 1.00 0.00 H -ATOM 1809 N ARG A 119 -18.693 -39.894 -23.958 1.00 0.00 N -ATOM 1810 CA ARG A 119 -17.763 -40.491 -22.984 1.00 0.00 C -ATOM 1811 C ARG A 119 -16.469 -39.687 -22.885 1.00 0.00 C -ATOM 1812 O ARG A 119 -15.995 -39.391 -21.790 1.00 0.00 O -ATOM 1813 CB ARG A 119 -17.434 -41.943 -23.350 1.00 0.00 C -ATOM 1814 CG ARG A 119 -18.430 -42.967 -22.811 1.00 0.00 C -ATOM 1815 CD ARG A 119 -17.954 -44.415 -23.005 1.00 0.00 C -ATOM 1816 NE ARG A 119 -17.993 -44.812 -24.410 1.00 0.00 N -ATOM 1817 CZ ARG A 119 -19.100 -45.175 -25.054 1.00 0.00 C -ATOM 1818 NH1 ARG A 119 -20.261 -45.204 -24.408 1.00 0.00 N -ATOM 1819 NH2 ARG A 119 -19.049 -45.515 -26.340 1.00 0.00 N -ATOM 1820 H ARG A 119 -19.095 -40.416 -24.754 1.00 0.00 H -ATOM 1821 HA ARG A 119 -18.209 -40.500 -22.081 1.00 0.00 H -ATOM 1822 HB2 ARG A 119 -17.422 -42.019 -24.343 1.00 0.00 H -ATOM 1823 HB3 ARG A 119 -16.537 -42.163 -22.978 1.00 0.00 H -ATOM 1824 HG2 ARG A 119 -18.565 -42.819 -21.832 1.00 0.00 H -ATOM 1825 HG3 ARG A 119 -19.302 -42.867 -23.288 1.00 0.00 H -ATOM 1826 HD2 ARG A 119 -17.022 -44.474 -22.667 1.00 0.00 H -ATOM 1827 HD3 ARG A 119 -18.555 -45.003 -22.475 1.00 0.00 H -ATOM 1828 HE ARG A 119 -17.128 -44.811 -24.924 1.00 0.00 H -ATOM 1829 HH11 ARG A 119 -20.328 -44.940 -23.452 1.00 0.00 H -ATOM 1830 HH12 ARG A 119 -21.092 -45.499 -24.898 1.00 0.00 H -ATOM 1831 HH21 ARG A 119 -18.169 -45.475 -26.821 1.00 0.00 H -ATOM 1832 HH22 ARG A 119 -19.872 -45.804 -26.817 1.00 0.00 H -ATOM 1833 N LYS A 120 -15.907 -39.324 -24.031 1.00 0.00 N -ATOM 1834 CA LYS A 120 -14.657 -38.577 -24.058 1.00 0.00 C -ATOM 1835 C LYS A 120 -14.853 -37.208 -23.414 1.00 0.00 C -ATOM 1836 O LYS A 120 -13.963 -36.702 -22.733 1.00 0.00 O -ATOM 1837 CB LYS A 120 -14.141 -38.452 -25.493 1.00 0.00 C -ATOM 1838 CG LYS A 120 -13.849 -39.777 -26.184 1.00 0.00 C -ATOM 1839 CD LYS A 120 -13.341 -39.574 -27.599 1.00 0.00 C -ATOM 1840 CE LYS A 120 -13.045 -40.877 -28.305 1.00 0.00 C -ATOM 1841 NZ LYS A 120 -12.553 -40.628 -29.683 1.00 0.00 N -ATOM 1842 H LYS A 120 -16.423 -39.611 -24.883 1.00 0.00 H -ATOM 1843 HA LYS A 120 -13.963 -39.081 -23.537 1.00 0.00 H -ATOM 1844 HB2 LYS A 120 -14.830 -37.964 -26.031 1.00 0.00 H -ATOM 1845 HB3 LYS A 120 -13.296 -37.915 -25.474 1.00 0.00 H -ATOM 1846 HG2 LYS A 120 -13.156 -40.272 -25.657 1.00 0.00 H -ATOM 1847 HG3 LYS A 120 -14.690 -40.320 -26.215 1.00 0.00 H -ATOM 1848 HD2 LYS A 120 -14.036 -39.077 -28.122 1.00 0.00 H -ATOM 1849 HD3 LYS A 120 -12.501 -39.030 -27.565 1.00 0.00 H -ATOM 1850 HE2 LYS A 120 -12.348 -41.377 -27.791 1.00 0.00 H -ATOM 1851 HE3 LYS A 120 -13.881 -41.425 -28.348 1.00 0.00 H -ATOM 1852 HZ1 LYS A 120 -13.107 -41.147 -30.334 1.00 0.00 H -ATOM 1853 HZ2 LYS A 120 -12.621 -39.652 -29.891 1.00 0.00 H -ATOM 1854 HZ3 LYS A 120 -11.598 -40.918 -29.753 1.00 0.00 H -ATOM 1855 N TYR A 121 -16.032 -36.617 -23.609 1.00 0.00 N -ATOM 1856 CA TYR A 121 -16.344 -35.339 -22.960 1.00 0.00 C -ATOM 1857 C TYR A 121 -16.299 -35.423 -21.439 1.00 0.00 C -ATOM 1858 O TYR A 121 -15.598 -34.636 -20.791 1.00 0.00 O -ATOM 1859 CB TYR A 121 -17.711 -34.816 -23.391 1.00 0.00 C -ATOM 1860 CG TYR A 121 -18.125 -33.615 -22.575 1.00 0.00 C -ATOM 1861 CD1 TYR A 121 -17.495 -32.382 -22.741 1.00 0.00 C -ATOM 1862 CD2 TYR A 121 -19.132 -33.718 -21.620 1.00 0.00 C -ATOM 1863 CE1 TYR A 121 -17.857 -31.284 -21.970 1.00 0.00 C -ATOM 1864 CE2 TYR A 121 -19.517 -32.627 -20.864 1.00 0.00 C -ATOM 1865 CZ TYR A 121 -18.873 -31.417 -21.040 1.00 0.00 C -ATOM 1866 OH TYR A 121 -19.262 -30.350 -20.274 1.00 0.00 O -ATOM 1867 H TYR A 121 -16.681 -37.117 -24.232 1.00 0.00 H -ATOM 1868 HA TYR A 121 -15.653 -34.660 -23.259 1.00 0.00 H -ATOM 1869 HB2 TYR A 121 -17.659 -34.547 -24.340 1.00 0.00 H -ATOM 1870 HB3 TYR A 121 -18.378 -35.531 -23.253 1.00 0.00 H -ATOM 1871 HD1 TYR A 121 -16.771 -32.285 -23.424 1.00 0.00 H -ATOM 1872 HD2 TYR A 121 -19.585 -34.599 -21.481 1.00 0.00 H -ATOM 1873 HE1 TYR A 121 -17.389 -30.410 -22.088 1.00 0.00 H -ATOM 1874 HE2 TYR A 121 -20.255 -32.711 -20.194 1.00 0.00 H -ATOM 1875 HH TYR A 121 -20.033 -30.620 -19.698 1.00 0.00 H -ATOM 1876 N TRP A 122 -17.033 -36.382 -20.871 1.00 0.00 N -ATOM 1877 CA TRP A 122 -17.117 -36.531 -19.410 1.00 0.00 C -ATOM 1878 C TRP A 122 -15.834 -37.099 -18.795 1.00 0.00 C -ATOM 1879 O TRP A 122 -15.631 -37.007 -17.576 1.00 0.00 O -ATOM 1880 CB TRP A 122 -18.339 -37.395 -19.032 1.00 0.00 C -ATOM 1881 CG TRP A 122 -19.638 -36.648 -19.288 1.00 0.00 C -ATOM 1882 CD1 TRP A 122 -20.518 -36.849 -20.317 1.00 0.00 C -ATOM 1883 CD2 TRP A 122 -20.150 -35.554 -18.535 1.00 0.00 C -ATOM 1884 NE1 TRP A 122 -21.547 -35.954 -20.243 1.00 0.00 N -ATOM 1885 CE2 TRP A 122 -21.346 -35.142 -19.156 1.00 0.00 C -ATOM 1886 CE3 TRP A 122 -19.714 -34.878 -17.391 1.00 0.00 C -ATOM 1887 CZ2 TRP A 122 -22.120 -34.086 -18.665 1.00 0.00 C -ATOM 1888 CZ3 TRP A 122 -20.483 -33.834 -16.907 1.00 0.00 C -ATOM 1889 CH2 TRP A 122 -21.670 -33.449 -17.544 1.00 0.00 C -ATOM 1890 H TRP A 122 -17.531 -37.003 -21.535 1.00 0.00 H -ATOM 1891 HA TRP A 122 -17.259 -35.609 -19.019 1.00 0.00 H -ATOM 1892 HB2 TRP A 122 -18.351 -38.197 -19.594 1.00 0.00 H -ATOM 1893 HB3 TRP A 122 -18.305 -37.597 -18.075 1.00 0.00 H -ATOM 1894 HD1 TRP A 122 -20.418 -37.553 -21.022 1.00 0.00 H -ATOM 1895 HE1 TRP A 122 -22.320 -35.895 -20.872 1.00 0.00 H -ATOM 1896 HE3 TRP A 122 -18.870 -35.139 -16.931 1.00 0.00 H -ATOM 1897 HZ2 TRP A 122 -22.967 -33.822 -19.132 1.00 0.00 H -ATOM 1898 HZ3 TRP A 122 -20.183 -33.349 -16.090 1.00 0.00 H -ATOM 1899 HH2 TRP A 122 -22.194 -32.686 -17.158 1.00 0.00 H -ATOM 1900 N LYS A 123 -14.956 -37.656 -19.627 1.00 0.00 N -ATOM 1901 CA LYS A 123 -13.682 -38.171 -19.122 1.00 0.00 C -ATOM 1902 C LYS A 123 -12.605 -37.079 -19.156 1.00 0.00 C -ATOM 1903 O LYS A 123 -11.771 -36.990 -18.255 1.00 0.00 O -ATOM 1904 CB LYS A 123 -13.231 -39.403 -19.924 1.00 0.00 C -ATOM 1905 CG LYS A 123 -14.205 -40.572 -19.879 1.00 0.00 C -ATOM 1906 CD LYS A 123 -13.696 -41.752 -20.689 1.00 0.00 C -ATOM 1907 CE LYS A 123 -14.647 -42.928 -20.661 1.00 0.00 C -ATOM 1908 NZ LYS A 123 -14.110 -44.055 -21.465 1.00 0.00 N -ATOM 1909 H LYS A 123 -15.240 -37.691 -20.614 1.00 0.00 H -ATOM 1910 HA LYS A 123 -13.805 -38.469 -18.170 1.00 0.00 H -ATOM 1911 HB2 LYS A 123 -13.115 -39.126 -20.876 1.00 0.00 H -ATOM 1912 HB3 LYS A 123 -12.355 -39.708 -19.554 1.00 0.00 H -ATOM 1913 HG2 LYS A 123 -14.325 -40.859 -18.928 1.00 0.00 H -ATOM 1914 HG3 LYS A 123 -15.085 -40.278 -20.251 1.00 0.00 H -ATOM 1915 HD2 LYS A 123 -13.575 -41.460 -21.639 1.00 0.00 H -ATOM 1916 HD3 LYS A 123 -12.816 -42.043 -20.315 1.00 0.00 H -ATOM 1917 HE2 LYS A 123 -14.770 -43.227 -19.715 1.00 0.00 H -ATOM 1918 HE3 LYS A 123 -15.529 -42.646 -21.038 1.00 0.00 H -ATOM 1919 HZ1 LYS A 123 -14.239 -43.861 -22.438 1.00 0.00 H -ATOM 1920 HZ2 LYS A 123 -13.134 -44.165 -21.274 1.00 0.00 H -ATOM 1921 HZ3 LYS A 123 -14.594 -44.896 -21.225 1.00 0.00 H -ATOM 1922 N ASN A 124 -12.637 -36.215 -20.164 1.00 0.00 N -ATOM 1923 CA ASN A 124 -11.582 -35.210 -20.287 1.00 0.00 C -ATOM 1924 C ASN A 124 -11.996 -33.786 -19.940 1.00 0.00 C -ATOM 1925 O ASN A 124 -11.261 -32.846 -20.211 1.00 0.00 O -ATOM 1926 CB ASN A 124 -11.013 -35.235 -21.704 1.00 0.00 C -ATOM 1927 CG ASN A 124 -10.364 -36.558 -22.038 1.00 0.00 C -ATOM 1928 H ASN A 124 -13.423 -36.309 -20.812 1.00 0.00 H -ATOM 1929 HA ASN A 124 -10.845 -35.473 -19.629 1.00 0.00 H -ATOM 1930 HB2 ASN A 124 -11.758 -35.073 -22.345 1.00 0.00 H -ATOM 1931 HB3 ASN A 124 -10.330 -34.515 -21.781 1.00 0.00 H -ATOM 1932 OD1 ASN A 124 -9.345 -36.917 -21.456 1.00 0.00 O -ATOM 1933 ND2 ASN A 124 -10.940 -37.280 -22.986 1.00 0.00 N -ATOM 1934 HD22 ASN A 124 -11.762 -36.936 -23.446 1.00 0.00 H -ATOM 1935 HD21 ASN A 124 -10.559 -38.167 -23.247 1.00 0.00 H -ATOM 1936 N LEU A 125 -13.155 -33.653 -19.313 1.00 0.00 N -ATOM 1937 CA LEU A 125 -13.747 -32.361 -18.962 1.00 0.00 C -ATOM 1938 C LEU A 125 -12.749 -31.416 -18.289 1.00 0.00 C -ATOM 1939 O LEU A 125 -12.758 -30.204 -18.537 1.00 0.00 O -ATOM 1940 CB LEU A 125 -14.956 -32.596 -18.040 1.00 0.00 C -ATOM 1941 CG LEU A 125 -15.787 -31.399 -17.639 1.00 0.00 C -ATOM 1942 CD1 LEU A 125 -16.186 -30.685 -18.918 1.00 0.00 C -ATOM 1943 CD2 LEU A 125 -17.015 -31.865 -16.904 1.00 0.00 C -ATOM 1944 H LEU A 125 -13.625 -34.567 -19.083 1.00 0.00 H -ATOM 1945 HA LEU A 125 -14.077 -31.919 -19.811 1.00 0.00 H -ATOM 1946 HB2 LEU A 125 -15.563 -33.248 -18.508 1.00 0.00 H -ATOM 1947 HB3 LEU A 125 -14.610 -33.025 -17.200 1.00 0.00 H -ATOM 1948 HG LEU A 125 -15.246 -30.792 -17.079 1.00 0.00 H -ATOM 1949 HD11 LEU A 125 -16.718 -31.305 -19.497 1.00 0.00 H -ATOM 1950 HD12 LEU A 125 -16.741 -29.882 -18.696 1.00 0.00 H -ATOM 1951 HD13 LEU A 125 -15.365 -30.394 -19.411 1.00 0.00 H -ATOM 1952 HD21 LEU A 125 -16.750 -32.374 -16.081 1.00 0.00 H -ATOM 1953 HD22 LEU A 125 -17.573 -31.076 -16.634 1.00 0.00 H -ATOM 1954 HD23 LEU A 125 -17.562 -32.464 -17.495 1.00 0.00 H -ATOM 1955 N THR A 126 -11.894 -31.981 -17.435 1.00 0.00 N -ATOM 1956 CA THR A 126 -11.021 -31.197 -16.564 1.00 0.00 C -ATOM 1957 C THR A 126 -9.579 -31.048 -17.036 1.00 0.00 C -ATOM 1958 O THR A 126 -8.714 -30.616 -16.251 1.00 0.00 O -ATOM 1959 CB THR A 126 -10.971 -31.800 -15.180 1.00 0.00 C -ATOM 1960 OG1 THR A 126 -10.209 -33.010 -15.228 1.00 0.00 O -ATOM 1961 CG2 THR A 126 -12.395 -32.088 -14.690 1.00 0.00 C -ATOM 1962 H THR A 126 -11.903 -33.024 -17.443 1.00 0.00 H -ATOM 1963 HA THR A 126 -11.424 -30.257 -16.474 1.00 0.00 H -ATOM 1964 HB THR A 126 -10.497 -31.157 -14.544 1.00 0.00 H -ATOM 1965 HG21 THR A 126 -12.359 -32.693 -13.894 1.00 0.00 H -ATOM 1966 HG22 THR A 126 -12.841 -31.229 -14.435 1.00 0.00 H -ATOM 1967 HG23 THR A 126 -12.917 -32.530 -15.420 1.00 0.00 H -ATOM 1968 HG1 THR A 126 -10.363 -33.487 -16.100 1.00 0.00 H -ATOM 1969 N PHE A 127 -9.312 -31.419 -18.292 1.00 0.00 N -ATOM 1970 CA PHE A 127 -7.968 -31.298 -18.885 1.00 0.00 C -ATOM 1971 C PHE A 127 -8.011 -30.312 -20.072 1.00 0.00 C -ATOM 1972 O PHE A 127 -9.088 -30.045 -20.601 1.00 0.00 O -ATOM 1973 CB PHE A 127 -7.448 -32.670 -19.333 1.00 0.00 C -ATOM 1974 CG PHE A 127 -7.624 -33.758 -18.298 1.00 0.00 C -ATOM 1975 CD1 PHE A 127 -7.358 -33.517 -16.960 1.00 0.00 C -ATOM 1976 CD2 PHE A 127 -8.123 -35.004 -18.662 1.00 0.00 C -ATOM 1977 CE1 PHE A 127 -7.543 -34.511 -16.003 1.00 0.00 C -ATOM 1978 CE2 PHE A 127 -8.325 -36.007 -17.710 1.00 0.00 C -ATOM 1979 CZ PHE A 127 -8.040 -35.758 -16.378 1.00 0.00 C -ATOM 1980 H PHE A 127 -10.128 -31.799 -18.814 1.00 0.00 H -ATOM 1981 HA PHE A 127 -7.380 -30.884 -18.193 1.00 0.00 H -ATOM 1982 HB2 PHE A 127 -7.950 -32.936 -20.140 1.00 0.00 H -ATOM 1983 HB3 PHE A 127 -6.482 -32.582 -19.519 1.00 0.00 H -ATOM 1984 HD1 PHE A 127 -7.030 -32.621 -16.670 1.00 0.00 H -ATOM 1985 HD2 PHE A 127 -8.343 -35.188 -19.621 1.00 0.00 H -ATOM 1986 HE1 PHE A 127 -7.315 -34.323 -15.041 1.00 0.00 H -ATOM 1987 HE2 PHE A 127 -8.677 -36.907 -18.004 1.00 0.00 H -ATOM 1988 HZ PHE A 127 -8.187 -36.460 -15.686 1.00 0.00 H -ATOM 1989 N ASN A 128 -6.857 -29.765 -20.468 1.00 0.00 N -ATOM 1990 CA ASN A 128 -6.770 -28.759 -21.545 1.00 0.00 C -ATOM 1991 C ASN A 128 -7.922 -27.742 -21.591 1.00 0.00 C -ATOM 1992 O ASN A 128 -8.726 -27.754 -22.529 1.00 0.00 O -ATOM 1993 CB ASN A 128 -6.650 -29.453 -22.907 1.00 0.00 C -ATOM 1994 CG ASN A 128 -5.336 -30.192 -23.064 1.00 0.00 C -ATOM 1995 H ASN A 128 -6.018 -30.109 -19.951 1.00 0.00 H -ATOM 1996 HA ASN A 128 -5.915 -28.227 -21.381 1.00 0.00 H -ATOM 1997 HB2 ASN A 128 -7.396 -30.106 -22.992 1.00 0.00 H -ATOM 1998 HB3 ASN A 128 -6.714 -28.760 -23.618 1.00 0.00 H -ATOM 1999 OD1 ASN A 128 -4.344 -29.614 -23.520 1.00 0.00 O -ATOM 2000 ND2 ASN A 128 -5.309 -31.462 -22.668 1.00 0.00 N -ATOM 2001 HD22 ASN A 128 -6.141 -31.879 -22.294 1.00 0.00 H -ATOM 2002 HD21 ASN A 128 -4.471 -31.995 -22.743 1.00 0.00 H -ATOM 2003 N PRO A 129 -8.001 -26.866 -20.578 1.00 0.00 N -ATOM 2004 CA PRO A 129 -9.071 -25.866 -20.469 1.00 0.00 C -ATOM 2005 C PRO A 129 -9.253 -25.040 -21.734 1.00 0.00 C -ATOM 2006 O PRO A 129 -8.384 -24.223 -22.055 1.00 0.00 O -ATOM 2007 CB PRO A 129 -8.608 -24.988 -19.308 1.00 0.00 C -ATOM 2008 CG PRO A 129 -7.771 -25.893 -18.467 1.00 0.00 C -ATOM 2009 CD PRO A 129 -7.101 -26.848 -19.411 1.00 0.00 C -ATOM 2010 HA PRO A 129 -9.945 -26.313 -20.203 1.00 0.00 H -ATOM 2011 HB2 PRO A 129 -8.070 -24.210 -19.644 1.00 0.00 H -ATOM 2012 HB3 PRO A 129 -9.393 -24.640 -18.790 1.00 0.00 H -ATOM 2013 HG2 PRO A 129 -7.087 -25.361 -17.949 1.00 0.00 H -ATOM 2014 HG3 PRO A 129 -8.347 -26.389 -17.803 1.00 0.00 H -ATOM 2015 HD2 PRO A 129 -6.191 -26.526 -19.676 1.00 0.00 H -ATOM 2016 HD3 PRO A 129 -7.023 -27.765 -19.014 1.00 0.00 H -ATOM 2017 N PRO A 130 -10.383 -25.245 -22.438 1.00 0.00 N -ATOM 2018 CA PRO A 130 -10.737 -24.552 -23.684 1.00 0.00 C -ATOM 2019 C PRO A 130 -11.164 -23.111 -23.464 1.00 0.00 C -ATOM 2020 O PRO A 130 -11.352 -22.688 -22.326 1.00 0.00 O -ATOM 2021 CB PRO A 130 -11.910 -25.369 -24.211 1.00 0.00 C -ATOM 2022 CG PRO A 130 -12.586 -25.827 -22.955 1.00 0.00 C -ATOM 2023 CD PRO A 130 -11.465 -26.143 -21.996 1.00 0.00 C -ATOM 2024 HA PRO A 130 -9.967 -24.602 -24.346 1.00 0.00 H -ATOM 2025 HB2 PRO A 130 -12.522 -24.804 -24.758 1.00 0.00 H -ATOM 2026 HB3 PRO A 130 -11.593 -26.146 -24.747 1.00 0.00 H -ATOM 2027 HG2 PRO A 130 -13.176 -25.103 -22.589 1.00 0.00 H -ATOM 2028 HG3 PRO A 130 -13.143 -26.642 -23.133 1.00 0.00 H -ATOM 2029 HD2 PRO A 130 -11.725 -25.942 -21.053 1.00 0.00 H -ATOM 2030 HD3 PRO A 130 -11.181 -27.099 -22.069 1.00 0.00 H -ATOM 2031 N ILE A 131 -11.319 -22.369 -24.554 1.00 0.00 N -ATOM 2032 CA ILE A 131 -11.799 -21.000 -24.468 1.00 0.00 C -ATOM 2033 C ILE A 131 -13.197 -20.912 -25.072 1.00 0.00 C -ATOM 2034 O ILE A 131 -13.477 -21.486 -26.126 1.00 0.00 O -ATOM 2035 CB ILE A 131 -10.860 -19.987 -25.186 1.00 0.00 C -ATOM 2036 CG1 ILE A 131 -9.594 -19.724 -24.372 1.00 0.00 C -ATOM 2037 CG2 ILE A 131 -11.566 -18.669 -25.414 1.00 0.00 C -ATOM 2038 CD1 ILE A 131 -8.502 -20.717 -24.605 1.00 0.00 C -ATOM 2039 H ILE A 131 -11.074 -22.840 -25.443 1.00 0.00 H -ATOM 2040 HA ILE A 131 -11.896 -20.793 -23.495 1.00 0.00 H -ATOM 2041 HB ILE A 131 -10.594 -20.392 -26.057 1.00 0.00 H -ATOM 2042 HG12 ILE A 131 -9.263 -18.806 -24.599 1.00 0.00 H -ATOM 2043 HG13 ILE A 131 -9.845 -19.733 -23.401 1.00 0.00 H -ATOM 2044 HG21 ILE A 131 -10.965 -18.045 -25.914 1.00 0.00 H -ATOM 2045 HG22 ILE A 131 -12.399 -18.819 -25.946 1.00 0.00 H -ATOM 2046 HG23 ILE A 131 -11.808 -18.258 -24.535 1.00 0.00 H -ATOM 2047 HD11 ILE A 131 -8.234 -20.709 -25.571 1.00 0.00 H -ATOM 2048 HD12 ILE A 131 -7.706 -20.486 -24.042 1.00 0.00 H -ATOM 2049 HD13 ILE A 131 -8.819 -21.636 -24.361 1.00 0.00 H -ATOM 2050 N TYR A 132 -14.068 -20.172 -24.397 1.00 0.00 N -ATOM 2051 CA TYR A 132 -15.434 -20.049 -24.835 1.00 0.00 C -ATOM 2052 C TYR A 132 -15.685 -18.568 -25.033 1.00 0.00 C -ATOM 2053 O TYR A 132 -15.495 -17.763 -24.120 1.00 0.00 O -ATOM 2054 CB TYR A 132 -16.361 -20.683 -23.800 1.00 0.00 C -ATOM 2055 CG TYR A 132 -17.799 -20.841 -24.192 1.00 0.00 C -ATOM 2056 CD1 TYR A 132 -18.120 -21.432 -25.381 1.00 0.00 C -ATOM 2057 CD2 TYR A 132 -18.824 -20.586 -23.304 1.00 0.00 C -ATOM 2058 CE1 TYR A 132 -19.409 -21.635 -25.751 1.00 0.00 C -ATOM 2059 CE2 TYR A 132 -20.139 -20.818 -23.665 1.00 0.00 C -ATOM 2060 CZ TYR A 132 -20.414 -21.350 -24.899 1.00 0.00 C -ATOM 2061 OH TYR A 132 -21.691 -21.616 -25.335 1.00 0.00 O -ATOM 2062 H TYR A 132 -13.682 -19.707 -23.553 1.00 0.00 H -ATOM 2063 HA TYR A 132 -15.534 -20.501 -25.713 1.00 0.00 H -ATOM 2064 HB2 TYR A 132 -15.992 -21.596 -23.573 1.00 0.00 H -ATOM 2065 HB3 TYR A 132 -16.323 -20.118 -22.963 1.00 0.00 H -ATOM 2066 HD1 TYR A 132 -17.374 -21.726 -26.004 1.00 0.00 H -ATOM 2067 HD2 TYR A 132 -18.618 -20.233 -22.395 1.00 0.00 H -ATOM 2068 HE1 TYR A 132 -19.616 -22.005 -26.676 1.00 0.00 H -ATOM 2069 HE2 TYR A 132 -20.880 -20.598 -23.029 1.00 0.00 H -ATOM 2070 HH TYR A 132 -22.051 -20.812 -25.806 1.00 0.00 H -ATOM 2071 N GLY A 133 -16.016 -18.206 -26.267 1.00 0.00 N -ATOM 2072 CA GLY A 133 -16.322 -16.825 -26.608 1.00 0.00 C -ATOM 2073 C GLY A 133 -17.789 -16.569 -26.339 1.00 0.00 C -ATOM 2074 O GLY A 133 -18.603 -16.566 -27.251 1.00 0.00 O -ATOM 2075 H GLY A 133 -16.037 -18.985 -26.958 1.00 0.00 H -ATOM 2076 HA2 GLY A 133 -15.766 -16.210 -26.050 1.00 0.00 H -ATOM 2077 HA3 GLY A 133 -16.125 -16.666 -27.575 1.00 0.00 H -ATOM 2078 N ALA A 134 -18.136 -16.422 -25.071 1.00 0.00 N -ATOM 2079 CA ALA A 134 -19.537 -16.314 -24.693 1.00 0.00 C -ATOM 2080 C ALA A 134 -19.956 -14.864 -24.491 1.00 0.00 C -ATOM 2081 O ALA A 134 -19.112 -13.958 -24.419 1.00 0.00 O -ATOM 2082 CB ALA A 134 -19.807 -17.121 -23.447 1.00 0.00 C -ATOM 2083 H ALA A 134 -17.354 -16.392 -24.397 1.00 0.00 H -ATOM 2084 HA ALA A 134 -20.105 -16.712 -25.429 1.00 0.00 H -ATOM 2085 HB1 ALA A 134 -20.726 -16.919 -23.103 1.00 0.00 H -ATOM 2086 HB2 ALA A 134 -19.743 -18.099 -23.654 1.00 0.00 H -ATOM 2087 HB3 ALA A 134 -19.135 -16.892 -22.740 1.00 0.00 H -ATOM 2088 N ASP A 135 -21.268 -14.659 -24.395 1.00 0.00 N -ATOM 2089 CA ASP A 135 -21.844 -13.355 -24.069 1.00 0.00 C -ATOM 2090 C ASP A 135 -21.311 -12.258 -24.981 1.00 0.00 C -ATOM 2091 O ASP A 135 -20.792 -11.247 -24.508 1.00 0.00 O -ATOM 2092 CB ASP A 135 -21.533 -13.001 -22.607 1.00 0.00 C -ATOM 2093 CG ASP A 135 -22.239 -13.935 -21.602 1.00 0.00 C -ATOM 2094 OD1 ASP A 135 -22.658 -15.049 -22.002 1.00 0.00 O -ATOM 2095 OD2 ASP A 135 -22.383 -13.552 -20.415 1.00 0.00 O -ATOM 2096 H ASP A 135 -21.850 -15.509 -24.572 1.00 0.00 H -ATOM 2097 HA ASP A 135 -22.838 -13.420 -24.233 1.00 0.00 H -ATOM 2098 HB2 ASP A 135 -20.555 -13.081 -22.469 1.00 0.00 H -ATOM 2099 HB3 ASP A 135 -21.841 -12.075 -22.439 1.00 0.00 H -ATOM 2100 N VAL A 136 -21.472 -12.439 -26.287 1.00 0.00 N -ATOM 2101 CA VAL A 136 -20.997 -11.448 -27.251 1.00 0.00 C -ATOM 2102 C VAL A 136 -22.194 -10.716 -27.846 1.00 0.00 C -ATOM 2103 O VAL A 136 -22.954 -11.301 -28.628 1.00 0.00 O -ATOM 2104 CB VAL A 136 -20.201 -12.083 -28.397 1.00 0.00 C -ATOM 2105 CG1 VAL A 136 -19.646 -10.985 -29.310 1.00 0.00 C -ATOM 2106 CG2 VAL A 136 -19.081 -12.932 -27.858 1.00 0.00 C -ATOM 2107 H VAL A 136 -21.949 -13.316 -26.555 1.00 0.00 H -ATOM 2108 HA VAL A 136 -20.437 -10.780 -26.762 1.00 0.00 H -ATOM 2109 HB VAL A 136 -20.828 -12.620 -28.946 1.00 0.00 H -ATOM 2110 HG11 VAL A 136 -20.227 -10.176 -29.243 1.00 0.00 H -ATOM 2111 HG12 VAL A 136 -18.717 -10.757 -29.023 1.00 0.00 H -ATOM 2112 HG13 VAL A 136 -19.636 -11.315 -30.252 1.00 0.00 H -ATOM 2113 HG21 VAL A 136 -19.106 -13.838 -28.287 1.00 0.00 H -ATOM 2114 HG22 VAL A 136 -18.200 -12.497 -28.058 1.00 0.00 H -ATOM 2115 HG23 VAL A 136 -19.181 -13.034 -26.866 1.00 0.00 H -ATOM 2116 N ASN A 137 -22.381 -9.459 -27.452 1.00 0.00 N -ATOM 2117 CA ASN A 137 -23.536 -8.701 -27.922 1.00 0.00 C -ATOM 2118 C ASN A 137 -23.524 -8.578 -29.431 1.00 0.00 C -ATOM 2119 O ASN A 137 -22.501 -8.232 -30.015 1.00 0.00 O -ATOM 2120 CB ASN A 137 -23.586 -7.324 -27.266 1.00 0.00 C -ATOM 2121 CG ASN A 137 -24.088 -7.386 -25.832 1.00 0.00 C -ATOM 2122 H ASN A 137 -21.667 -9.085 -26.812 1.00 0.00 H -ATOM 2123 HA ASN A 137 -24.357 -9.228 -27.672 1.00 0.00 H -ATOM 2124 HB2 ASN A 137 -22.668 -6.941 -27.262 1.00 0.00 H -ATOM 2125 HB3 ASN A 137 -24.201 -6.745 -27.791 1.00 0.00 H -ATOM 2126 OD1 ASN A 137 -25.295 -7.507 -25.587 1.00 0.00 O -ATOM 2127 ND2 ASN A 137 -23.175 -7.269 -24.878 1.00 0.00 N -ATOM 2128 HD22 ASN A 137 -22.211 -7.141 -25.123 1.00 0.00 H -ATOM 2129 HD21 ASN A 137 -23.443 -7.307 -23.916 1.00 0.00 H -ATOM 2130 N GLY A 138 -24.656 -8.870 -30.066 1.00 0.00 N -ATOM 2131 CA GLY A 138 -24.725 -8.843 -31.514 1.00 0.00 C -ATOM 2132 C GLY A 138 -25.678 -9.855 -32.094 1.00 0.00 C -ATOM 2133 O GLY A 138 -26.175 -10.714 -31.377 1.00 0.00 O -ATOM 2134 H GLY A 138 -25.453 -9.109 -29.452 1.00 0.00 H -ATOM 2135 HA2 GLY A 138 -25.000 -7.907 -31.818 1.00 0.00 H -ATOM 2136 HA3 GLY A 138 -23.791 -9.001 -31.896 1.00 0.00 H -ATOM 2137 N THR A 139 -25.945 -9.728 -33.396 1.00 0.00 N -ATOM 2138 CA THR A 139 -26.817 -10.640 -34.138 1.00 0.00 C -ATOM 2139 C THR A 139 -26.154 -10.996 -35.469 1.00 0.00 C -ATOM 2140 O THR A 139 -25.328 -10.243 -35.969 1.00 0.00 O -ATOM 2141 CB THR A 139 -28.206 -10.029 -34.410 1.00 0.00 C -ATOM 2142 OG1 THR A 139 -28.932 -10.879 -35.310 1.00 0.00 O -ATOM 2143 CG2 THR A 139 -28.068 -8.667 -35.061 1.00 0.00 C -ATOM 2144 H THR A 139 -25.470 -8.907 -33.848 1.00 0.00 H -ATOM 2145 HA THR A 139 -26.927 -11.479 -33.607 1.00 0.00 H -ATOM 2146 HB THR A 139 -28.722 -9.981 -33.532 1.00 0.00 H -ATOM 2147 HG21 THR A 139 -27.102 -8.477 -35.257 1.00 0.00 H -ATOM 2148 HG22 THR A 139 -28.586 -8.643 -35.920 1.00 0.00 H -ATOM 2149 HG23 THR A 139 -28.422 -7.956 -34.447 1.00 0.00 H -ATOM 2150 HG1 THR A 139 -28.690 -11.842 -35.152 1.00 0.00 H -ATOM 2151 N LEU A 140 -26.534 -12.123 -36.060 1.00 0.00 N -ATOM 2152 CA LEU A 140 -26.034 -12.470 -37.390 1.00 0.00 C -ATOM 2153 C LEU A 140 -27.181 -12.555 -38.398 1.00 0.00 C -ATOM 2154 O LEU A 140 -26.974 -12.883 -39.563 1.00 0.00 O -ATOM 2155 CB LEU A 140 -25.248 -13.781 -37.359 1.00 0.00 C -ATOM 2156 CG LEU A 140 -23.935 -13.742 -36.576 1.00 0.00 C -ATOM 2157 CD1 LEU A 140 -23.160 -15.015 -36.830 1.00 0.00 C -ATOM 2158 CD2 LEU A 140 -23.092 -12.511 -36.888 1.00 0.00 C -ATOM 2159 H LEU A 140 -27.187 -12.709 -35.521 1.00 0.00 H -ATOM 2160 HA LEU A 140 -25.400 -11.751 -37.692 1.00 0.00 H -ATOM 2161 HB2 LEU A 140 -25.824 -14.473 -36.939 1.00 0.00 H -ATOM 2162 HB3 LEU A 140 -25.029 -14.029 -38.295 1.00 0.00 H -ATOM 2163 HG LEU A 140 -24.141 -13.662 -35.605 1.00 0.00 H -ATOM 2164 HD11 LEU A 140 -22.960 -15.101 -37.808 1.00 0.00 H -ATOM 2165 HD12 LEU A 140 -22.298 -14.995 -36.319 1.00 0.00 H -ATOM 2166 HD13 LEU A 140 -23.700 -15.806 -36.534 1.00 0.00 H -ATOM 2167 HD21 LEU A 140 -23.608 -11.686 -36.657 1.00 0.00 H -ATOM 2168 HD22 LEU A 140 -22.249 -12.539 -36.350 1.00 0.00 H -ATOM 2169 HD23 LEU A 140 -22.865 -12.500 -37.862 1.00 0.00 H -ATOM 2170 N TYR A 141 -28.393 -12.277 -37.931 1.00 0.00 N -ATOM 2171 CA TYR A 141 -29.539 -12.123 -38.815 1.00 0.00 C -ATOM 2172 C TYR A 141 -29.354 -10.911 -39.739 1.00 0.00 C -ATOM 2173 O TYR A 141 -28.892 -9.850 -39.309 1.00 0.00 O -ATOM 2174 CB TYR A 141 -30.833 -11.962 -38.005 1.00 0.00 C -ATOM 2175 CG TYR A 141 -31.361 -13.245 -37.414 1.00 0.00 C -ATOM 2176 CD1 TYR A 141 -30.736 -13.840 -36.323 1.00 0.00 C -ATOM 2177 CD2 TYR A 141 -32.475 -13.872 -37.952 1.00 0.00 C -ATOM 2178 CE1 TYR A 141 -31.209 -15.014 -35.778 1.00 0.00 C -ATOM 2179 CE2 TYR A 141 -32.959 -15.054 -37.419 1.00 0.00 C -ATOM 2180 CZ TYR A 141 -32.320 -15.625 -36.332 1.00 0.00 C -ATOM 2181 OH TYR A 141 -32.802 -16.802 -35.794 1.00 0.00 O -ATOM 2182 H TYR A 141 -28.450 -12.181 -36.897 1.00 0.00 H -ATOM 2183 HA TYR A 141 -29.610 -12.942 -39.394 1.00 0.00 H -ATOM 2184 HB2 TYR A 141 -30.653 -11.322 -37.260 1.00 0.00 H -ATOM 2185 HB3 TYR A 141 -31.532 -11.584 -38.611 1.00 0.00 H -ATOM 2186 HD1 TYR A 141 -29.922 -13.403 -35.926 1.00 0.00 H -ATOM 2187 HD2 TYR A 141 -32.938 -13.462 -38.739 1.00 0.00 H -ATOM 2188 HE1 TYR A 141 -30.754 -15.425 -34.984 1.00 0.00 H -ATOM 2189 HE2 TYR A 141 -33.765 -15.494 -37.815 1.00 0.00 H -ATOM 2190 HH TYR A 141 -33.797 -16.753 -35.742 1.00 0.00 H -ATOM 2191 N GLU A 142 -29.675 -11.087 -41.017 1.00 0.00 N -ATOM 2192 CA GLU A 142 -29.847 -9.954 -41.921 1.00 0.00 C -ATOM 2193 C GLU A 142 -31.085 -9.150 -41.497 1.00 0.00 C -ATOM 2194 O GLU A 142 -32.008 -9.708 -40.900 1.00 0.00 O -ATOM 2195 CB GLU A 142 -29.981 -10.430 -43.364 1.00 0.00 C -ATOM 2196 CG GLU A 142 -28.882 -11.312 -43.938 1.00 0.00 C -ATOM 2197 CD GLU A 142 -28.860 -11.474 -45.426 1.00 0.00 C -ATOM 2198 OE1 GLU A 142 -29.664 -10.943 -46.180 1.00 0.00 O -ATOM 2199 OE2 GLU A 142 -27.938 -12.221 -45.810 1.00 0.00 O -ATOM 2200 H GLU A 142 -29.790 -12.075 -41.308 1.00 0.00 H -ATOM 2201 HA GLU A 142 -29.042 -9.363 -41.886 1.00 0.00 H -ATOM 2202 HB2 GLU A 142 -30.839 -10.945 -43.433 1.00 0.00 H -ATOM 2203 HB3 GLU A 142 -30.041 -9.616 -43.946 1.00 0.00 H -ATOM 2204 HG2 GLU A 142 -28.004 -10.920 -43.660 1.00 0.00 H -ATOM 2205 HG3 GLU A 142 -28.980 -12.222 -43.533 1.00 0.00 H -ATOM 2206 N LYS A 143 -31.100 -7.849 -41.791 1.00 0.00 N -ATOM 2207 CA LYS A 143 -32.150 -6.941 -41.295 1.00 0.00 C -ATOM 2208 C LYS A 143 -33.563 -7.257 -41.804 1.00 0.00 C -ATOM 2209 O LYS A 143 -34.546 -6.893 -41.164 1.00 0.00 O -ATOM 2210 CB LYS A 143 -31.812 -5.491 -41.665 1.00 0.00 C -ATOM 2211 CG LYS A 143 -30.503 -4.975 -41.086 1.00 0.00 C -ATOM 2212 CD LYS A 143 -30.237 -3.538 -41.493 1.00 0.00 C -ATOM 2213 CE LYS A 143 -28.941 -3.002 -40.929 1.00 0.00 C -ATOM 2214 NZ LYS A 143 -28.724 -1.596 -41.353 1.00 0.00 N -ATOM 2215 H LYS A 143 -30.316 -7.530 -42.394 1.00 0.00 H -ATOM 2216 HA LYS A 143 -32.158 -6.987 -40.276 1.00 0.00 H -ATOM 2217 HB2 LYS A 143 -31.761 -5.430 -42.662 1.00 0.00 H -ATOM 2218 HB3 LYS A 143 -32.555 -4.906 -41.335 1.00 0.00 H -ATOM 2219 HG2 LYS A 143 -30.546 -5.027 -40.087 1.00 0.00 H -ATOM 2220 HG3 LYS A 143 -29.752 -5.550 -41.415 1.00 0.00 H -ATOM 2221 HD2 LYS A 143 -30.197 -3.488 -42.492 1.00 0.00 H -ATOM 2222 HD3 LYS A 143 -30.990 -2.965 -41.163 1.00 0.00 H -ATOM 2223 HE2 LYS A 143 -28.975 -3.044 -39.930 1.00 0.00 H -ATOM 2224 HE3 LYS A 143 -28.182 -3.566 -41.258 1.00 0.00 H -ATOM 2225 HZ1 LYS A 143 -28.855 -0.988 -40.570 1.00 0.00 H -ATOM 2226 HZ2 LYS A 143 -27.793 -1.494 -41.704 1.00 0.00 H -ATOM 2227 HZ3 LYS A 143 -29.379 -1.360 -42.072 1.00 0.00 H -ATOM 2228 N HIS A 144 -33.656 -7.923 -42.953 1.00 0.00 N -ATOM 2229 CA HIS A 144 -34.937 -8.176 -43.618 1.00 0.00 C -ATOM 2230 C HIS A 144 -35.624 -9.481 -43.192 1.00 0.00 C -ATOM 2231 O HIS A 144 -36.787 -9.718 -43.546 1.00 0.00 O -ATOM 2232 CB HIS A 144 -34.738 -8.198 -45.133 1.00 0.00 C -ATOM 2233 CG HIS A 144 -33.937 -9.369 -45.605 1.00 0.00 C -ATOM 2234 H HIS A 144 -32.743 -8.249 -43.339 1.00 0.00 H -ATOM 2235 HA HIS A 144 -35.566 -7.406 -43.398 1.00 0.00 H -ATOM 2236 HB2 HIS A 144 -35.636 -8.227 -45.581 1.00 0.00 H -ATOM 2237 HB3 HIS A 144 -34.265 -7.358 -45.413 1.00 0.00 H -ATOM 2238 ND1 HIS A 144 -32.559 -9.371 -45.614 1.00 0.00 N -ATOM 2239 CD2 HIS A 144 -34.321 -10.588 -46.052 1.00 0.00 C -ATOM 2240 CE1 HIS A 144 -32.127 -10.538 -46.061 1.00 0.00 C -ATOM 2241 NE2 HIS A 144 -33.175 -11.294 -46.333 1.00 0.00 N -ATOM 2242 HD2 HIS A 144 -35.255 -10.914 -46.159 1.00 0.00 H -ATOM 2243 HE1 HIS A 144 -31.173 -10.802 -46.175 1.00 0.00 H -ATOM 2244 HE2 HIS A 144 -33.141 -12.231 -46.686 1.00 0.00 H -ATOM 2245 N VAL A 145 -34.909 -10.343 -42.467 1.00 0.00 N -ATOM 2246 CA VAL A 145 -35.501 -11.600 -42.013 1.00 0.00 C -ATOM 2247 C VAL A 145 -36.579 -11.284 -40.974 1.00 0.00 C -ATOM 2248 O VAL A 145 -36.286 -10.716 -39.921 1.00 0.00 O -ATOM 2249 CB VAL A 145 -34.438 -12.560 -41.427 1.00 0.00 C -ATOM 2250 CG1 VAL A 145 -35.005 -13.872 -40.943 1.00 0.00 C -ATOM 2251 CG2 VAL A 145 -33.296 -12.795 -42.412 1.00 0.00 C -ATOM 2252 H VAL A 145 -33.942 -10.054 -42.265 1.00 0.00 H -ATOM 2253 HA VAL A 145 -35.944 -12.038 -42.792 1.00 0.00 H -ATOM 2254 HB VAL A 145 -34.028 -12.099 -40.630 1.00 0.00 H -ATOM 2255 HG11 VAL A 145 -34.285 -14.569 -40.929 1.00 0.00 H -ATOM 2256 HG12 VAL A 145 -35.373 -13.763 -40.017 1.00 0.00 H -ATOM 2257 HG13 VAL A 145 -35.739 -14.172 -41.555 1.00 0.00 H -ATOM 2258 HG21 VAL A 145 -33.342 -12.110 -43.138 1.00 0.00 H -ATOM 2259 HG22 VAL A 145 -32.425 -12.717 -41.929 1.00 0.00 H -ATOM 2260 HG23 VAL A 145 -33.384 -13.710 -42.804 1.00 0.00 H -ATOM 2261 N ASP A 146 -37.827 -11.627 -41.283 1.00 0.00 N -ATOM 2262 CA ASP A 146 -38.952 -11.242 -40.431 1.00 0.00 C -ATOM 2263 C ASP A 146 -39.658 -12.434 -39.768 1.00 0.00 C -ATOM 2264 O ASP A 146 -40.678 -12.264 -39.089 1.00 0.00 O -ATOM 2265 CB ASP A 146 -39.960 -10.419 -41.244 1.00 0.00 C -ATOM 2266 CG ASP A 146 -39.396 -9.135 -41.817 1.00 0.00 C -ATOM 2267 OD1 ASP A 146 -38.203 -8.828 -41.609 1.00 0.00 O -ATOM 2268 OD2 ASP A 146 -40.168 -8.439 -42.496 1.00 0.00 O -ATOM 2269 H ASP A 146 -37.930 -12.175 -42.154 1.00 0.00 H -ATOM 2270 HA ASP A 146 -38.577 -10.671 -39.680 1.00 0.00 H -ATOM 2271 HB2 ASP A 146 -40.284 -10.992 -41.997 1.00 0.00 H -ATOM 2272 HB3 ASP A 146 -40.725 -10.194 -40.643 1.00 0.00 H -ATOM 2273 N GLU A 147 -39.138 -13.638 -39.991 1.00 0.00 N -ATOM 2274 CA GLU A 147 -39.645 -14.833 -39.310 1.00 0.00 C -ATOM 2275 C GLU A 147 -38.596 -15.386 -38.356 1.00 0.00 C -ATOM 2276 O GLU A 147 -37.470 -15.669 -38.766 1.00 0.00 O -ATOM 2277 CB GLU A 147 -40.064 -15.931 -40.292 1.00 0.00 C -ATOM 2278 CG GLU A 147 -41.020 -15.494 -41.376 1.00 0.00 C -ATOM 2279 CD GLU A 147 -40.319 -15.112 -42.660 1.00 0.00 C -ATOM 2280 OE1 GLU A 147 -39.070 -15.184 -42.720 1.00 0.00 O -ATOM 2281 OE2 GLU A 147 -41.027 -14.753 -43.622 1.00 0.00 O -ATOM 2282 H GLU A 147 -38.359 -13.659 -40.674 1.00 0.00 H -ATOM 2283 HA GLU A 147 -40.477 -14.600 -38.798 1.00 0.00 H -ATOM 2284 HB2 GLU A 147 -39.242 -16.266 -40.730 1.00 0.00 H -ATOM 2285 HB3 GLU A 147 -40.505 -16.645 -39.768 1.00 0.00 H -ATOM 2286 HG2 GLU A 147 -41.624 -16.244 -41.580 1.00 0.00 H -ATOM 2287 HG3 GLU A 147 -41.511 -14.701 -41.059 1.00 0.00 H -ATOM 2288 N TRP A 148 -38.970 -15.522 -37.087 1.00 0.00 N -ATOM 2289 CA TRP A 148 -38.085 -16.064 -36.062 1.00 0.00 C -ATOM 2290 C TRP A 148 -36.787 -15.281 -35.991 1.00 0.00 C -ATOM 2291 O TRP A 148 -35.703 -15.855 -35.964 1.00 0.00 O -ATOM 2292 CB TRP A 148 -37.799 -17.557 -36.315 1.00 0.00 C -ATOM 2293 CG TRP A 148 -38.990 -18.427 -36.044 1.00 0.00 C -ATOM 2294 CD1 TRP A 148 -40.223 -18.329 -36.620 1.00 0.00 C -ATOM 2295 CD2 TRP A 148 -39.070 -19.512 -35.113 1.00 0.00 C -ATOM 2296 NE1 TRP A 148 -41.065 -19.295 -36.114 1.00 0.00 N -ATOM 2297 CE2 TRP A 148 -40.379 -20.031 -35.185 1.00 0.00 C -ATOM 2298 CE3 TRP A 148 -38.162 -20.098 -34.230 1.00 0.00 C -ATOM 2299 CZ2 TRP A 148 -40.797 -21.105 -34.410 1.00 0.00 C -ATOM 2300 CZ3 TRP A 148 -38.583 -21.167 -33.463 1.00 0.00 C -ATOM 2301 CH2 TRP A 148 -39.887 -21.655 -33.555 1.00 0.00 C -ATOM 2302 H TRP A 148 -39.947 -15.209 -36.889 1.00 0.00 H -ATOM 2303 HA TRP A 148 -38.550 -15.967 -35.174 1.00 0.00 H -ATOM 2304 HB2 TRP A 148 -37.552 -17.676 -37.264 1.00 0.00 H -ATOM 2305 HB3 TRP A 148 -37.073 -17.848 -35.711 1.00 0.00 H -ATOM 2306 HD1 TRP A 148 -40.483 -17.655 -37.310 1.00 0.00 H -ATOM 2307 HE1 TRP A 148 -42.015 -19.434 -36.380 1.00 0.00 H -ATOM 2308 HE3 TRP A 148 -37.229 -19.757 -34.151 1.00 0.00 H -ATOM 2309 HZ2 TRP A 148 -41.738 -21.452 -34.487 1.00 0.00 H -ATOM 2310 HZ3 TRP A 148 -37.938 -21.595 -32.832 1.00 0.00 H -ATOM 2311 HH2 TRP A 148 -40.152 -22.430 -32.975 1.00 0.00 H -ATOM 2312 N ASN A 149 -36.901 -13.964 -35.981 1.00 0.00 N -ATOM 2313 CA ASN A 149 -35.733 -13.120 -35.805 1.00 0.00 C -ATOM 2314 C ASN A 149 -35.457 -12.914 -34.323 1.00 0.00 C -ATOM 2315 O ASN A 149 -36.194 -12.208 -33.630 1.00 0.00 O -ATOM 2316 CB ASN A 149 -35.913 -11.774 -36.501 1.00 0.00 C -ATOM 2317 CG ASN A 149 -34.628 -10.977 -36.562 1.00 0.00 C -ATOM 2318 H ASN A 149 -37.861 -13.601 -36.105 1.00 0.00 H -ATOM 2319 HA ASN A 149 -34.946 -13.614 -36.184 1.00 0.00 H -ATOM 2320 HB2 ASN A 149 -36.230 -11.939 -37.431 1.00 0.00 H -ATOM 2321 HB3 ASN A 149 -36.592 -11.247 -35.997 1.00 0.00 H -ATOM 2322 OD1 ASN A 149 -33.917 -10.854 -35.565 1.00 0.00 O -ATOM 2323 ND2 ASN A 149 -34.326 -10.420 -37.730 1.00 0.00 N -ATOM 2324 HD22 ASN A 149 -34.945 -10.537 -38.510 1.00 0.00 H -ATOM 2325 HD21 ASN A 149 -33.489 -9.887 -37.832 1.00 0.00 H -ATOM 2326 N ILE A 150 -34.383 -13.533 -33.845 1.00 0.00 N -ATOM 2327 CA ILE A 150 -34.048 -13.540 -32.428 1.00 0.00 C -ATOM 2328 C ILE A 150 -33.851 -12.110 -31.885 1.00 0.00 C -ATOM 2329 O ILE A 150 -34.091 -11.840 -30.701 1.00 0.00 O -ATOM 2330 CB ILE A 150 -32.804 -14.425 -32.197 1.00 0.00 C -ATOM 2331 CG1 ILE A 150 -33.215 -15.904 -32.276 1.00 0.00 C -ATOM 2332 CG2 ILE A 150 -32.154 -14.151 -30.865 1.00 0.00 C -ATOM 2333 CD1 ILE A 150 -32.113 -16.860 -31.980 1.00 0.00 C -ATOM 2334 H ILE A 150 -33.803 -14.012 -34.571 1.00 0.00 H -ATOM 2335 HA ILE A 150 -34.847 -13.914 -31.945 1.00 0.00 H -ATOM 2336 HB ILE A 150 -32.162 -14.247 -32.927 1.00 0.00 H -ATOM 2337 HG12 ILE A 150 -33.969 -16.047 -31.631 1.00 0.00 H -ATOM 2338 HG13 ILE A 150 -33.563 -16.072 -33.202 1.00 0.00 H -ATOM 2339 HG21 ILE A 150 -31.341 -14.725 -30.758 1.00 0.00 H -ATOM 2340 HG22 ILE A 150 -31.884 -13.189 -30.809 1.00 0.00 H -ATOM 2341 HG23 ILE A 150 -32.796 -14.354 -30.124 1.00 0.00 H -ATOM 2342 HD11 ILE A 150 -31.765 -16.706 -31.052 1.00 0.00 H -ATOM 2343 HD12 ILE A 150 -32.448 -17.803 -32.049 1.00 0.00 H -ATOM 2344 HD13 ILE A 150 -31.363 -16.733 -32.634 1.00 0.00 H -ATOM 2345 N GLY A 151 -33.493 -11.184 -32.769 1.00 0.00 N -ATOM 2346 CA GLY A 151 -33.374 -9.785 -32.394 1.00 0.00 C -ATOM 2347 C GLY A 151 -34.687 -9.116 -32.005 1.00 0.00 C -ATOM 2348 O GLY A 151 -34.722 -8.318 -31.062 1.00 0.00 O -ATOM 2349 H GLY A 151 -33.311 -11.541 -33.726 1.00 0.00 H -ATOM 2350 HA2 GLY A 151 -32.717 -9.701 -31.614 1.00 0.00 H -ATOM 2351 HA3 GLY A 151 -32.955 -9.264 -33.168 1.00 0.00 H -ATOM 2352 N ARG A 152 -35.762 -9.413 -32.734 1.00 0.00 N -ATOM 2353 CA ARG A 152 -37.051 -8.764 -32.487 1.00 0.00 C -ATOM 2354 C ARG A 152 -38.243 -9.730 -32.655 1.00 0.00 C -ATOM 2355 O ARG A 152 -38.986 -9.657 -33.635 1.00 0.00 O -ATOM 2356 CB ARG A 152 -37.187 -7.539 -33.397 1.00 0.00 C -ATOM 2357 CG ARG A 152 -36.658 -7.751 -34.808 1.00 0.00 C -ATOM 2358 CD ARG A 152 -37.262 -6.753 -35.784 1.00 0.00 C -ATOM 2359 NE ARG A 152 -36.967 -7.110 -37.169 1.00 0.00 N -ATOM 2360 CZ ARG A 152 -37.841 -7.731 -37.957 1.00 0.00 C -ATOM 2361 NH1 ARG A 152 -39.046 -8.030 -37.485 1.00 0.00 N -ATOM 2362 NH2 ARG A 152 -37.523 -8.041 -39.207 1.00 0.00 N -ATOM 2363 H ARG A 152 -35.610 -10.123 -33.470 1.00 0.00 H -ATOM 2364 HA ARG A 152 -37.063 -8.412 -31.539 1.00 0.00 H -ATOM 2365 HB2 ARG A 152 -38.152 -7.305 -33.461 1.00 0.00 H -ATOM 2366 HB3 ARG A 152 -36.678 -6.788 -32.986 1.00 0.00 H -ATOM 2367 HG2 ARG A 152 -35.669 -7.632 -34.813 1.00 0.00 H -ATOM 2368 HG3 ARG A 152 -36.894 -8.668 -35.117 1.00 0.00 H -ATOM 2369 HD2 ARG A 152 -38.247 -6.745 -35.648 1.00 0.00 H -ATOM 2370 HD3 ARG A 152 -36.878 -5.857 -35.585 1.00 0.00 H -ATOM 2371 HE ARG A 152 -36.071 -6.878 -37.540 1.00 0.00 H -ATOM 2372 HH11 ARG A 152 -39.323 -7.785 -36.563 1.00 0.00 H -ATOM 2373 HH12 ARG A 152 -39.701 -8.520 -38.080 1.00 0.00 H -ATOM 2374 HH21 ARG A 152 -36.617 -7.783 -39.559 1.00 0.00 H -ATOM 2375 HH22 ARG A 152 -38.170 -8.521 -39.790 1.00 0.00 H -ATOM 2376 N LEU A 153 -38.427 -10.602 -31.661 1.00 0.00 N -ATOM 2377 CA LEU A 153 -39.444 -11.670 -31.656 1.00 0.00 C -ATOM 2378 C LEU A 153 -40.883 -11.261 -31.347 1.00 0.00 C -ATOM 2379 O LEU A 153 -41.820 -12.046 -31.556 1.00 0.00 O -ATOM 2380 CB LEU A 153 -39.024 -12.733 -30.638 1.00 0.00 C -ATOM 2381 CG LEU A 153 -37.753 -13.542 -30.924 1.00 0.00 C -ATOM 2382 CD1 LEU A 153 -37.316 -14.338 -29.696 1.00 0.00 C -ATOM 2383 CD2 LEU A 153 -37.977 -14.472 -32.107 1.00 0.00 C -ATOM 2384 H LEU A 153 -37.764 -10.462 -30.850 1.00 0.00 H -ATOM 2385 HA LEU A 153 -39.431 -12.117 -32.584 1.00 0.00 H -ATOM 2386 HB2 LEU A 153 -38.889 -12.274 -29.755 1.00 0.00 H -ATOM 2387 HB3 LEU A 153 -39.778 -13.389 -30.551 1.00 0.00 H -ATOM 2388 HG LEU A 153 -37.020 -12.912 -31.188 1.00 0.00 H -ATOM 2389 HD11 LEU A 153 -38.045 -14.970 -29.434 1.00 0.00 H -ATOM 2390 HD12 LEU A 153 -36.488 -14.854 -29.912 1.00 0.00 H -ATOM 2391 HD13 LEU A 153 -37.131 -13.709 -28.942 1.00 0.00 H -ATOM 2392 HD21 LEU A 153 -38.211 -13.933 -32.917 1.00 0.00 H -ATOM 2393 HD22 LEU A 153 -37.142 -14.995 -32.285 1.00 0.00 H -ATOM 2394 HD23 LEU A 153 -38.726 -15.103 -31.900 1.00 0.00 H -ATOM 2395 N ARG A 154 -41.047 -10.057 -30.818 1.00 0.00 N -ATOM 2396 CA ARG A 154 -42.348 -9.524 -30.440 1.00 0.00 C -ATOM 2397 C ARG A 154 -43.155 -10.440 -29.507 1.00 0.00 C -ATOM 2398 O ARG A 154 -44.204 -10.951 -29.890 1.00 0.00 O -ATOM 2399 CB ARG A 154 -43.164 -9.210 -31.700 1.00 0.00 C -ATOM 2400 CG ARG A 154 -42.562 -8.179 -32.643 1.00 0.00 C -ATOM 2401 CD ARG A 154 -43.421 -7.943 -33.831 1.00 0.00 C -ATOM 2402 NE ARG A 154 -42.848 -6.956 -34.736 1.00 0.00 N -ATOM 2403 CZ ARG A 154 -43.431 -6.576 -35.868 1.00 0.00 C -ATOM 2404 NH1 ARG A 154 -44.490 -7.216 -36.350 1.00 0.00 N -ATOM 2405 NH2 ARG A 154 -42.913 -5.564 -36.560 1.00 0.00 N -ATOM 2406 H ARG A 154 -40.155 -9.518 -30.694 1.00 0.00 H -ATOM 2407 HA ARG A 154 -42.212 -8.632 -29.966 1.00 0.00 H -ATOM 2408 HB2 ARG A 154 -43.285 -10.065 -32.212 1.00 0.00 H -ATOM 2409 HB3 ARG A 154 -44.064 -8.875 -31.411 1.00 0.00 H -ATOM 2410 HG2 ARG A 154 -42.444 -7.316 -32.147 1.00 0.00 H -ATOM 2411 HG3 ARG A 154 -41.665 -8.506 -32.949 1.00 0.00 H -ATOM 2412 HD2 ARG A 154 -43.536 -8.806 -34.326 1.00 0.00 H -ATOM 2413 HD3 ARG A 154 -44.317 -7.616 -33.523 1.00 0.00 H -ATOM 2414 HE ARG A 154 -41.968 -6.543 -34.494 1.00 0.00 H -ATOM 2415 HH11 ARG A 154 -44.879 -7.990 -35.851 1.00 0.00 H -ATOM 2416 HH12 ARG A 154 -44.901 -6.923 -37.214 1.00 0.00 H -ATOM 2417 HH21 ARG A 154 -42.104 -5.086 -36.218 1.00 0.00 H -ATOM 2418 HH22 ARG A 154 -43.333 -5.282 -37.422 1.00 0.00 H -ATOM 2419 N THR A 155 -42.664 -10.643 -28.284 1.00 0.00 N -ATOM 2420 CA THR A 155 -43.396 -11.408 -27.272 1.00 0.00 C -ATOM 2421 C THR A 155 -43.602 -10.442 -26.107 1.00 0.00 C -ATOM 2422 O THR A 155 -42.996 -9.377 -26.084 1.00 0.00 O -ATOM 2423 CB THR A 155 -42.654 -12.677 -26.762 1.00 0.00 C -ATOM 2424 OG1 THR A 155 -41.536 -12.296 -25.964 1.00 0.00 O -ATOM 2425 CG2 THR A 155 -42.213 -13.603 -27.902 1.00 0.00 C -ATOM 2426 H THR A 155 -41.732 -10.218 -28.114 1.00 0.00 H -ATOM 2427 HA THR A 155 -44.278 -11.653 -27.636 1.00 0.00 H -ATOM 2428 HB THR A 155 -43.300 -13.214 -26.182 1.00 0.00 H -ATOM 2429 HG21 THR A 155 -42.367 -14.556 -27.637 1.00 0.00 H -ATOM 2430 HG22 THR A 155 -42.744 -13.396 -28.725 1.00 0.00 H -ATOM 2431 HG23 THR A 155 -41.240 -13.462 -28.089 1.00 0.00 H -ATOM 2432 HG1 THR A 155 -40.894 -11.736 -26.500 1.00 0.00 H -ATOM 2433 N ILE A 156 -44.429 -10.801 -25.128 1.00 0.00 N -ATOM 2434 CA ILE A 156 -44.693 -9.889 -24.019 1.00 0.00 C -ATOM 2435 C ILE A 156 -43.486 -9.526 -23.144 1.00 0.00 C -ATOM 2436 O ILE A 156 -43.605 -8.628 -22.297 1.00 0.00 O -ATOM 2437 CB ILE A 156 -45.800 -10.444 -23.072 1.00 0.00 C -ATOM 2438 CG1 ILE A 156 -45.269 -11.606 -22.227 1.00 0.00 C -ATOM 2439 CG2 ILE A 156 -47.037 -10.820 -23.860 1.00 0.00 C -ATOM 2440 CD1 ILE A 156 -46.296 -12.212 -21.275 1.00 0.00 C -ATOM 2441 H ILE A 156 -44.846 -11.736 -25.219 1.00 0.00 H -ATOM 2442 HA ILE A 156 -45.013 -9.014 -24.440 1.00 0.00 H -ATOM 2443 HB ILE A 156 -46.065 -9.708 -22.459 1.00 0.00 H -ATOM 2444 HG12 ILE A 156 -44.941 -12.323 -22.842 1.00 0.00 H -ATOM 2445 HG13 ILE A 156 -44.495 -11.274 -21.686 1.00 0.00 H -ATOM 2446 HG21 ILE A 156 -47.764 -11.100 -23.233 1.00 0.00 H -ATOM 2447 HG22 ILE A 156 -47.348 -10.035 -24.395 1.00 0.00 H -ATOM 2448 HG23 ILE A 156 -46.826 -11.577 -24.479 1.00 0.00 H -ATOM 2449 HD11 ILE A 156 -47.065 -12.560 -21.805 1.00 0.00 H -ATOM 2450 HD12 ILE A 156 -45.869 -12.956 -20.768 1.00 0.00 H -ATOM 2451 HD13 ILE A 156 -46.610 -11.507 -20.644 1.00 0.00 H -ATOM 2452 N LEU A 157 -42.337 -10.184 -23.323 1.00 0.00 N -ATOM 2453 CA LEU A 157 -41.149 -9.770 -22.568 1.00 0.00 C -ATOM 2454 C LEU A 157 -40.749 -8.373 -23.048 1.00 0.00 C -ATOM 2455 O LEU A 157 -40.053 -7.671 -22.347 1.00 0.00 O -ATOM 2456 CB LEU A 157 -39.963 -10.747 -22.719 1.00 0.00 C -ATOM 2457 CG LEU A 157 -38.682 -10.430 -21.905 1.00 0.00 C -ATOM 2458 CD1 LEU A 157 -38.906 -10.492 -20.402 1.00 0.00 C -ATOM 2459 CD2 LEU A 157 -37.455 -11.313 -22.276 1.00 0.00 C -ATOM 2460 H LEU A 157 -42.359 -10.953 -23.991 1.00 0.00 H -ATOM 2461 HA LEU A 157 -41.386 -9.717 -21.605 1.00 0.00 H -ATOM 2462 HB2 LEU A 157 -40.274 -11.650 -22.433 1.00 0.00 H -ATOM 2463 HB3 LEU A 157 -39.702 -10.763 -23.680 1.00 0.00 H -ATOM 2464 HG LEU A 157 -38.366 -9.508 -22.161 1.00 0.00 H -ATOM 2465 HD11 LEU A 157 -39.209 -11.410 -20.146 1.00 0.00 H -ATOM 2466 HD12 LEU A 157 -38.051 -10.280 -19.927 1.00 0.00 H -ATOM 2467 HD13 LEU A 157 -39.605 -9.826 -20.140 1.00 0.00 H -ATOM 2468 HD21 LEU A 157 -37.242 -11.172 -23.238 1.00 0.00 H -ATOM 2469 HD22 LEU A 157 -36.685 -11.041 -21.708 1.00 0.00 H -ATOM 2470 HD23 LEU A 157 -37.688 -12.266 -22.110 1.00 0.00 H -ATOM 2471 N ASP A 158 -41.238 -7.978 -24.226 1.00 0.00 N -ATOM 2472 CA ASP A 158 -41.007 -6.641 -24.789 1.00 0.00 C -ATOM 2473 C ASP A 158 -41.654 -5.557 -23.944 1.00 0.00 C -ATOM 2474 O ASP A 158 -41.375 -4.376 -24.128 1.00 0.00 O -ATOM 2475 CB ASP A 158 -41.537 -6.556 -26.227 1.00 0.00 C -ATOM 2476 CG ASP A 158 -40.705 -7.378 -27.212 1.00 0.00 C -ATOM 2477 OD1 ASP A 158 -39.856 -8.193 -26.771 1.00 0.00 O -ATOM 2478 OD2 ASP A 158 -40.899 -7.217 -28.436 1.00 0.00 O -ATOM 2479 H ASP A 158 -41.805 -8.708 -24.720 1.00 0.00 H -ATOM 2480 HA ASP A 158 -40.011 -6.483 -24.768 1.00 0.00 H -ATOM 2481 HB2 ASP A 158 -42.466 -6.902 -26.234 1.00 0.00 H -ATOM 2482 HB3 ASP A 158 -41.513 -5.606 -26.509 1.00 0.00 H -ATOM 2483 N LEU A 159 -42.528 -5.966 -23.029 1.00 0.00 N -ATOM 2484 CA LEU A 159 -43.149 -5.057 -22.078 1.00 0.00 C -ATOM 2485 C LEU A 159 -42.186 -4.511 -21.032 1.00 0.00 C -ATOM 2486 O LEU A 159 -42.500 -3.554 -20.328 1.00 0.00 O -ATOM 2487 CB LEU A 159 -44.301 -5.755 -21.371 1.00 0.00 C -ATOM 2488 CG LEU A 159 -45.512 -4.919 -20.999 1.00 0.00 C -ATOM 2489 CD1 LEU A 159 -46.204 -4.418 -22.258 1.00 0.00 C -ATOM 2490 CD2 LEU A 159 -46.450 -5.767 -20.156 1.00 0.00 C -ATOM 2491 H LEU A 159 -42.728 -6.992 -23.054 1.00 0.00 H -ATOM 2492 HA LEU A 159 -43.538 -4.269 -22.593 1.00 0.00 H -ATOM 2493 HB2 LEU A 159 -44.622 -6.497 -21.969 1.00 0.00 H -ATOM 2494 HB3 LEU A 159 -43.942 -6.156 -20.523 1.00 0.00 H -ATOM 2495 HG LEU A 159 -45.218 -4.138 -20.452 1.00 0.00 H -ATOM 2496 HD11 LEU A 159 -46.500 -5.198 -22.810 1.00 0.00 H -ATOM 2497 HD12 LEU A 159 -47.001 -3.868 -22.006 1.00 0.00 H -ATOM 2498 HD13 LEU A 159 -45.568 -3.857 -22.789 1.00 0.00 H -ATOM 2499 HD21 LEU A 159 -45.977 -6.067 -19.326 1.00 0.00 H -ATOM 2500 HD22 LEU A 159 -47.254 -5.227 -19.903 1.00 0.00 H -ATOM 2501 HD23 LEU A 159 -46.740 -6.569 -20.680 1.00 0.00 H -ATOM 2502 N VAL A 160 -41.000 -5.096 -20.952 1.00 0.00 N -ATOM 2503 CA VAL A 160 -40.018 -4.696 -19.949 1.00 0.00 C -ATOM 2504 C VAL A 160 -39.249 -3.434 -20.350 1.00 0.00 C -ATOM 2505 O VAL A 160 -38.989 -2.557 -19.521 1.00 0.00 O -ATOM 2506 CB VAL A 160 -38.999 -5.844 -19.711 1.00 0.00 C -ATOM 2507 CG1 VAL A 160 -37.823 -5.394 -18.834 1.00 0.00 C -ATOM 2508 CG2 VAL A 160 -39.706 -7.092 -19.158 1.00 0.00 C -ATOM 2509 H VAL A 160 -40.832 -5.847 -21.648 1.00 0.00 H -ATOM 2510 HA VAL A 160 -40.511 -4.495 -19.088 1.00 0.00 H -ATOM 2511 HB VAL A 160 -38.618 -6.096 -20.598 1.00 0.00 H -ATOM 2512 HG11 VAL A 160 -37.315 -6.197 -18.529 1.00 0.00 H -ATOM 2513 HG12 VAL A 160 -37.225 -4.799 -19.367 1.00 0.00 H -ATOM 2514 HG13 VAL A 160 -38.175 -4.897 -18.043 1.00 0.00 H -ATOM 2515 HG21 VAL A 160 -39.104 -7.538 -18.500 1.00 0.00 H -ATOM 2516 HG22 VAL A 160 -40.553 -6.812 -18.712 1.00 0.00 H -ATOM 2517 HG23 VAL A 160 -39.906 -7.711 -19.914 1.00 0.00 H -ATOM 2518 N GLU A 161 -38.955 -3.316 -21.640 1.00 0.00 N -ATOM 2519 CA GLU A 161 -38.220 -2.175 -22.163 1.00 0.00 C -ATOM 2520 C GLU A 161 -39.206 -1.080 -22.570 1.00 0.00 C -ATOM 2521 O GLU A 161 -38.877 0.114 -22.524 1.00 0.00 O -ATOM 2522 CB GLU A 161 -37.339 -2.588 -23.348 1.00 0.00 C -ATOM 2523 CG GLU A 161 -36.592 -1.416 -23.995 1.00 0.00 C -ATOM 2524 CD GLU A 161 -36.134 -1.721 -25.407 1.00 0.00 C -ATOM 2525 OE1 GLU A 161 -36.309 -2.752 -26.009 1.00 0.00 O -ATOM 2526 OE2 GLU A 161 -35.512 -0.733 -25.898 1.00 0.00 O -ATOM 2527 H GLU A 161 -39.293 -4.102 -22.235 1.00 0.00 H -ATOM 2528 HA GLU A 161 -37.598 -1.819 -21.465 1.00 0.00 H -ATOM 2529 HB2 GLU A 161 -36.665 -3.218 -23.016 1.00 0.00 H -ATOM 2530 HB3 GLU A 161 -37.920 -2.980 -24.033 1.00 0.00 H -ATOM 2531 HG2 GLU A 161 -37.207 -0.652 -24.036 1.00 0.00 H -ATOM 2532 HG3 GLU A 161 -35.795 -1.229 -23.454 1.00 0.00 H -ATOM 2533 N LYS A 162 -40.425 -1.488 -22.924 1.00 0.00 N -ATOM 2534 CA LYS A 162 -41.448 -0.550 -23.375 1.00 0.00 C -ATOM 2535 C LYS A 162 -41.934 0.293 -22.201 1.00 0.00 C -ATOM 2536 O LYS A 162 -42.181 1.490 -22.366 1.00 0.00 O -ATOM 2537 CB LYS A 162 -42.628 -1.280 -24.027 1.00 0.00 C -ATOM 2538 CG LYS A 162 -42.253 -2.110 -25.249 1.00 0.00 C -ATOM 2539 CD LYS A 162 -43.467 -2.803 -25.845 1.00 0.00 C -ATOM 2540 CE LYS A 162 -43.122 -3.634 -27.059 1.00 0.00 C -ATOM 2541 NZ LYS A 162 -44.335 -4.292 -27.606 1.00 0.00 N -ATOM 2542 H LYS A 162 -40.578 -2.512 -22.852 1.00 0.00 H -ATOM 2543 HA LYS A 162 -41.051 0.059 -24.066 1.00 0.00 H -ATOM 2544 HB2 LYS A 162 -43.031 -1.889 -23.346 1.00 0.00 H -ATOM 2545 HB3 LYS A 162 -43.300 -0.596 -24.306 1.00 0.00 H -ATOM 2546 HG2 LYS A 162 -41.852 -1.508 -25.940 1.00 0.00 H -ATOM 2547 HG3 LYS A 162 -41.584 -2.802 -24.980 1.00 0.00 H -ATOM 2548 HD2 LYS A 162 -43.867 -3.401 -25.150 1.00 0.00 H -ATOM 2549 HD3 LYS A 162 -44.135 -2.108 -26.111 1.00 0.00 H -ATOM 2550 HE2 LYS A 162 -42.724 -3.042 -27.760 1.00 0.00 H -ATOM 2551 HE3 LYS A 162 -42.456 -4.335 -26.800 1.00 0.00 H -ATOM 2552 HZ1 LYS A 162 -44.873 -3.624 -28.120 1.00 0.00 H -ATOM 2553 HZ2 LYS A 162 -44.064 -5.039 -28.213 1.00 0.00 H -ATOM 2554 HZ3 LYS A 162 -44.885 -4.656 -26.854 1.00 0.00 H -ATOM 2555 N GLU A 163 -42.011 -0.296 -21.007 1.00 0.00 N -ATOM 2556 CA GLU A 163 -42.499 0.458 -19.853 1.00 0.00 C -ATOM 2557 C GLU A 163 -41.432 0.904 -18.838 1.00 0.00 C -ATOM 2558 O GLU A 163 -41.771 1.475 -17.802 1.00 0.00 O -ATOM 2559 CB GLU A 163 -43.556 -0.368 -19.122 1.00 0.00 C -ATOM 2560 CG GLU A 163 -44.497 -1.132 -20.054 1.00 0.00 C -ATOM 2561 CD GLU A 163 -45.704 -0.317 -20.498 1.00 0.00 C -ATOM 2562 OE1 GLU A 163 -46.480 0.113 -19.619 1.00 0.00 O -ATOM 2563 OE2 GLU A 163 -45.887 -0.125 -21.722 1.00 0.00 O -ATOM 2564 H GLU A 163 -41.712 -1.275 -20.973 1.00 0.00 H -ATOM 2565 HA GLU A 163 -43.006 1.289 -20.183 1.00 0.00 H -ATOM 2566 HB2 GLU A 163 -43.090 -1.031 -18.566 1.00 0.00 H -ATOM 2567 HB3 GLU A 163 -44.106 0.247 -18.589 1.00 0.00 H -ATOM 2568 HG2 GLU A 163 -43.993 -1.380 -20.862 1.00 0.00 H -ATOM 2569 HG3 GLU A 163 -44.833 -1.921 -19.572 1.00 0.00 H -ATOM 2570 N SER A 164 -40.152 0.723 -19.145 1.00 0.00 N -ATOM 2571 CA SER A 164 -39.124 1.161 -18.204 1.00 0.00 C -ATOM 2572 C SER A 164 -37.783 1.497 -18.866 1.00 0.00 C -ATOM 2573 O SER A 164 -36.887 2.022 -18.206 1.00 0.00 O -ATOM 2574 CB SER A 164 -38.894 0.097 -17.133 1.00 0.00 C -ATOM 2575 OG SER A 164 -37.836 -0.770 -17.526 1.00 0.00 O -ATOM 2576 H SER A 164 -39.963 0.277 -20.044 1.00 0.00 H -ATOM 2577 HA SER A 164 -39.458 2.004 -17.745 1.00 0.00 H -ATOM 2578 HB2 SER A 164 -38.646 0.542 -16.283 1.00 0.00 H -ATOM 2579 HB3 SER A 164 -39.723 -0.436 -17.025 1.00 0.00 H -ATOM 2580 HG SER A 164 -38.164 -1.390 -18.236 1.00 0.00 H -ATOM 2581 N GLY A 165 -37.658 1.198 -20.158 1.00 0.00 N -ATOM 2582 CA GLY A 165 -36.435 1.444 -20.909 1.00 0.00 C -ATOM 2583 C GLY A 165 -35.256 0.532 -20.564 1.00 0.00 C -ATOM 2584 O GLY A 165 -34.165 0.670 -21.129 1.00 0.00 O -ATOM 2585 H GLY A 165 -38.514 0.772 -20.584 1.00 0.00 H -ATOM 2586 HA2 GLY A 165 -36.634 1.358 -21.912 1.00 0.00 H -ATOM 2587 HA3 GLY A 165 -36.147 2.419 -20.771 1.00 0.00 H -ATOM 2588 N ILE A 166 -35.485 -0.468 -19.718 1.00 0.00 N -ATOM 2589 CA ILE A 166 -34.378 -1.279 -19.236 1.00 0.00 C -ATOM 2590 C ILE A 166 -34.084 -2.385 -20.232 1.00 0.00 C -ATOM 2591 O ILE A 166 -34.948 -3.201 -20.549 1.00 0.00 O -ATOM 2592 CB ILE A 166 -34.666 -1.879 -17.857 1.00 0.00 C -ATOM 2593 CG1 ILE A 166 -34.619 -0.791 -16.796 1.00 0.00 C -ATOM 2594 CG2 ILE A 166 -33.634 -2.938 -17.518 1.00 0.00 C -ATOM 2595 CD1 ILE A 166 -35.218 -1.203 -15.495 1.00 0.00 C -ATOM 2596 H ILE A 166 -36.467 -0.607 -19.450 1.00 0.00 H -ATOM 2597 HA ILE A 166 -33.575 -0.682 -19.223 1.00 0.00 H -ATOM 2598 HB ILE A 166 -35.585 -2.259 -17.872 1.00 0.00 H -ATOM 2599 HG12 ILE A 166 -33.663 -0.531 -16.655 1.00 0.00 H -ATOM 2600 HG13 ILE A 166 -35.113 0.007 -17.147 1.00 0.00 H -ATOM 2601 HG21 ILE A 166 -33.838 -3.332 -16.622 1.00 0.00 H -ATOM 2602 HG22 ILE A 166 -33.654 -3.660 -18.208 1.00 0.00 H -ATOM 2603 HG23 ILE A 166 -32.724 -2.526 -17.498 1.00 0.00 H -ATOM 2604 HD11 ILE A 166 -34.726 -1.996 -15.127 1.00 0.00 H -ATOM 2605 HD12 ILE A 166 -35.159 -0.449 -14.837 1.00 0.00 H -ATOM 2606 HD13 ILE A 166 -36.182 -1.448 -15.624 1.00 0.00 H -ATOM 2607 N THR A 167 -32.861 -2.383 -20.746 1.00 0.00 N -ATOM 2608 CA THR A 167 -32.383 -3.464 -21.592 1.00 0.00 C -ATOM 2609 C THR A 167 -31.376 -4.298 -20.809 1.00 0.00 C -ATOM 2610 O THR A 167 -30.346 -3.794 -20.359 1.00 0.00 O -ATOM 2611 CB THR A 167 -31.767 -2.937 -22.923 1.00 0.00 C -ATOM 2612 OG1 THR A 167 -30.458 -2.408 -22.695 1.00 0.00 O -ATOM 2613 CG2 THR A 167 -32.654 -1.850 -23.535 1.00 0.00 C -ATOM 2614 H THR A 167 -32.284 -1.554 -20.494 1.00 0.00 H -ATOM 2615 HA THR A 167 -33.156 -4.050 -21.834 1.00 0.00 H -ATOM 2616 HB THR A 167 -31.690 -3.722 -23.573 1.00 0.00 H -ATOM 2617 HG21 THR A 167 -32.087 -1.076 -23.821 1.00 0.00 H -ATOM 2618 HG22 THR A 167 -33.137 -2.219 -24.330 1.00 0.00 H -ATOM 2619 HG23 THR A 167 -33.321 -1.540 -22.856 1.00 0.00 H -ATOM 2620 HG1 THR A 167 -30.485 -1.403 -22.673 1.00 0.00 H -ATOM 2621 N ILE A 168 -31.755 -5.547 -20.545 1.00 0.00 N -ATOM 2622 CA ILE A 168 -30.886 -6.528 -19.897 1.00 0.00 C -ATOM 2623 C ILE A 168 -30.185 -7.405 -20.958 1.00 0.00 C -ATOM 2624 O ILE A 168 -30.837 -8.202 -21.646 1.00 0.00 O -ATOM 2625 CB ILE A 168 -31.676 -7.414 -18.927 1.00 0.00 C -ATOM 2626 CG1 ILE A 168 -32.606 -6.573 -18.062 1.00 0.00 C -ATOM 2627 CG2 ILE A 168 -30.744 -8.230 -18.069 1.00 0.00 C -ATOM 2628 CD1 ILE A 168 -33.540 -7.419 -17.236 1.00 0.00 C -ATOM 2629 H ILE A 168 -32.736 -5.768 -20.843 1.00 0.00 H -ATOM 2630 HA ILE A 168 -30.162 -6.011 -19.441 1.00 0.00 H -ATOM 2631 HB ILE A 168 -32.235 -8.039 -19.466 1.00 0.00 H -ATOM 2632 HG12 ILE A 168 -32.054 -6.010 -17.457 1.00 0.00 H -ATOM 2633 HG13 ILE A 168 -33.145 -5.987 -18.659 1.00 0.00 H -ATOM 2634 HG21 ILE A 168 -31.272 -8.842 -17.478 1.00 0.00 H -ATOM 2635 HG22 ILE A 168 -30.139 -8.778 -18.648 1.00 0.00 H -ATOM 2636 HG23 ILE A 168 -30.188 -7.624 -17.497 1.00 0.00 H -ATOM 2637 HD11 ILE A 168 -33.008 -8.012 -16.632 1.00 0.00 H -ATOM 2638 HD12 ILE A 168 -34.129 -6.827 -16.686 1.00 0.00 H -ATOM 2639 HD13 ILE A 168 -34.105 -7.981 -17.840 1.00 0.00 H -ATOM 2640 N GLU A 169 -28.872 -7.247 -21.093 1.00 0.00 N -ATOM 2641 CA GLU A 169 -28.073 -7.933 -22.116 1.00 0.00 C -ATOM 2642 C GLU A 169 -28.192 -9.465 -22.085 1.00 0.00 C -ATOM 2643 O GLU A 169 -28.035 -10.090 -21.046 1.00 0.00 O -ATOM 2644 CB GLU A 169 -26.593 -7.551 -21.970 1.00 0.00 C -ATOM 2645 CG GLU A 169 -26.207 -6.089 -22.116 1.00 0.00 C -ATOM 2646 CD GLU A 169 -24.757 -5.762 -21.966 1.00 0.00 C -ATOM 2647 OE1 GLU A 169 -23.889 -6.594 -21.738 1.00 0.00 O -ATOM 2648 OE2 GLU A 169 -24.529 -4.540 -22.087 1.00 0.00 O -ATOM 2649 H GLU A 169 -28.446 -6.583 -20.400 1.00 0.00 H -ATOM 2650 HA GLU A 169 -28.349 -7.598 -23.038 1.00 0.00 H -ATOM 2651 HB2 GLU A 169 -26.299 -7.849 -21.059 1.00 0.00 H -ATOM 2652 HB3 GLU A 169 -26.084 -8.066 -22.663 1.00 0.00 H -ATOM 2653 HG2 GLU A 169 -26.496 -5.789 -23.026 1.00 0.00 H -ATOM 2654 HG3 GLU A 169 -26.711 -5.571 -21.423 1.00 0.00 H -ATOM 2655 N GLY A 170 -28.543 -10.058 -23.217 1.00 0.00 N -ATOM 2656 CA GLY A 170 -28.658 -11.499 -23.298 1.00 0.00 C -ATOM 2657 C GLY A 170 -30.068 -11.964 -22.984 1.00 0.00 C -ATOM 2658 O GLY A 170 -30.446 -13.085 -23.303 1.00 0.00 O -ATOM 2659 H GLY A 170 -28.721 -9.417 -24.011 1.00 0.00 H -ATOM 2660 HA2 GLY A 170 -28.405 -11.808 -24.227 1.00 0.00 H -ATOM 2661 HA3 GLY A 170 -28.014 -11.928 -22.647 1.00 0.00 H -ATOM 2662 N VAL A 171 -30.820 -11.126 -22.277 1.00 0.00 N -ATOM 2663 CA VAL A 171 -32.186 -11.456 -21.917 1.00 0.00 C -ATOM 2664 C VAL A 171 -33.192 -10.855 -22.925 1.00 0.00 C -ATOM 2665 O VAL A 171 -33.867 -11.607 -23.629 1.00 0.00 O -ATOM 2666 CB VAL A 171 -32.489 -11.004 -20.471 1.00 0.00 C -ATOM 2667 CG1 VAL A 171 -33.954 -11.247 -20.121 1.00 0.00 C -ATOM 2668 CG2 VAL A 171 -31.593 -11.777 -19.493 1.00 0.00 C -ATOM 2669 H VAL A 171 -30.352 -10.238 -22.014 1.00 0.00 H -ATOM 2670 HA VAL A 171 -32.295 -12.456 -21.947 1.00 0.00 H -ATOM 2671 HB VAL A 171 -32.338 -10.021 -20.424 1.00 0.00 H -ATOM 2672 HG11 VAL A 171 -34.534 -10.685 -20.709 1.00 0.00 H -ATOM 2673 HG12 VAL A 171 -34.173 -12.212 -20.260 1.00 0.00 H -ATOM 2674 HG13 VAL A 171 -34.112 -11.003 -19.165 1.00 0.00 H -ATOM 2675 HG21 VAL A 171 -31.107 -11.125 -18.915 1.00 0.00 H -ATOM 2676 HG22 VAL A 171 -32.165 -12.372 -18.932 1.00 0.00 H -ATOM 2677 HG23 VAL A 171 -30.941 -12.323 -20.014 1.00 0.00 H -ATOM 2678 N ASN A 172 -33.315 -9.525 -23.008 1.00 0.00 N -ATOM 2679 CA ASN A 172 -34.184 -8.946 -24.044 1.00 0.00 C -ATOM 2680 C ASN A 172 -33.352 -8.353 -25.178 1.00 0.00 C -ATOM 2681 O ASN A 172 -33.834 -7.526 -25.951 1.00 0.00 O -ATOM 2682 CB ASN A 172 -35.161 -7.882 -23.507 1.00 0.00 C -ATOM 2683 CG ASN A 172 -34.484 -6.835 -22.646 1.00 0.00 C -ATOM 2684 OD1 ASN A 172 -35.144 -6.105 -21.917 1.00 0.00 O -ATOM 2685 ND2 ASN A 172 -33.154 -6.796 -22.690 1.00 0.00 N -ATOM 2686 H ASN A 172 -32.784 -8.982 -22.330 1.00 0.00 H -ATOM 2687 HA ASN A 172 -34.719 -9.701 -24.433 1.00 0.00 H -ATOM 2688 HB2 ASN A 172 -35.586 -7.430 -24.288 1.00 0.00 H -ATOM 2689 HB3 ASN A 172 -35.855 -8.347 -22.962 1.00 0.00 H -ATOM 2690 HD22 ASN A 172 -32.659 -7.437 -23.279 1.00 0.00 H -ATOM 2691 HD21 ASN A 172 -32.653 -6.131 -22.141 1.00 0.00 H -ATOM 2692 N THR A 173 -32.083 -8.738 -25.222 1.00 0.00 N -ATOM 2693 CA THR A 173 -31.194 -8.445 -26.346 1.00 0.00 C -ATOM 2694 C THR A 173 -30.483 -9.760 -26.706 1.00 0.00 C -ATOM 2695 O THR A 173 -30.313 -10.614 -25.828 1.00 0.00 O -ATOM 2696 CB THR A 173 -30.153 -7.353 -26.006 1.00 0.00 C -ATOM 2697 OG1 THR A 173 -29.126 -7.910 -25.173 1.00 0.00 O -ATOM 2698 CG2 THR A 173 -30.805 -6.143 -25.299 1.00 0.00 C -ATOM 2699 H THR A 173 -31.767 -9.274 -24.377 1.00 0.00 H -ATOM 2700 HA THR A 173 -31.740 -8.166 -27.123 1.00 0.00 H -ATOM 2701 HB THR A 173 -29.722 -7.032 -26.872 1.00 0.00 H -ATOM 2702 HG21 THR A 173 -30.088 -5.542 -24.950 1.00 0.00 H -ATOM 2703 HG22 THR A 173 -31.372 -5.647 -25.954 1.00 0.00 H -ATOM 2704 HG23 THR A 173 -31.370 -6.470 -24.543 1.00 0.00 H -ATOM 2705 HG1 THR A 173 -28.908 -7.280 -24.420 1.00 0.00 H -ATOM 2706 N PRO A 174 -30.092 -9.943 -27.987 1.00 0.00 N -ATOM 2707 CA PRO A 174 -29.454 -11.198 -28.421 1.00 0.00 C -ATOM 2708 C PRO A 174 -28.011 -11.345 -27.941 1.00 0.00 C -ATOM 2709 O PRO A 174 -27.343 -10.351 -27.682 1.00 0.00 O -ATOM 2710 CB PRO A 174 -29.495 -11.121 -29.961 1.00 0.00 C -ATOM 2711 CG PRO A 174 -30.331 -9.898 -30.287 1.00 0.00 C -ATOM 2712 CD PRO A 174 -30.196 -8.989 -29.104 1.00 0.00 C -ATOM 2713 HA PRO A 174 -30.011 -11.996 -28.127 1.00 0.00 H -ATOM 2714 HB2 PRO A 174 -28.569 -11.023 -30.335 1.00 0.00 H -ATOM 2715 HB3 PRO A 174 -29.915 -11.946 -30.346 1.00 0.00 H -ATOM 2716 HG2 PRO A 174 -29.986 -9.463 -31.124 1.00 0.00 H -ATOM 2717 HG3 PRO A 174 -31.287 -10.169 -30.434 1.00 0.00 H -ATOM 2718 HD2 PRO A 174 -29.374 -8.428 -29.162 1.00 0.00 H -ATOM 2719 HD3 PRO A 174 -30.998 -8.406 -28.993 1.00 0.00 H -ATOM 2720 N TYR A 175 -27.570 -12.590 -27.794 1.00 0.00 N -ATOM 2721 CA TYR A 175 -26.178 -12.921 -27.518 1.00 0.00 C -ATOM 2722 C TYR A 175 -25.647 -13.912 -28.525 1.00 0.00 C -ATOM 2723 O TYR A 175 -26.357 -14.806 -28.984 1.00 0.00 O -ATOM 2724 CB TYR A 175 -26.004 -13.521 -26.126 1.00 0.00 C -ATOM 2725 CG TYR A 175 -25.588 -12.598 -25.012 1.00 0.00 C -ATOM 2726 CD1 TYR A 175 -25.363 -11.251 -25.223 1.00 0.00 C -ATOM 2727 CD2 TYR A 175 -25.404 -13.098 -23.739 1.00 0.00 C -ATOM 2728 CE1 TYR A 175 -24.957 -10.427 -24.177 1.00 0.00 C -ATOM 2729 CE2 TYR A 175 -25.014 -12.295 -22.696 1.00 0.00 C -ATOM 2730 CZ TYR A 175 -24.789 -10.962 -22.914 1.00 0.00 C -ATOM 2731 OH TYR A 175 -24.403 -10.184 -21.844 1.00 0.00 O -ATOM 2732 H TYR A 175 -28.318 -13.322 -27.895 1.00 0.00 H -ATOM 2733 HA TYR A 175 -25.634 -12.074 -27.587 1.00 0.00 H -ATOM 2734 HB2 TYR A 175 -26.883 -13.954 -25.862 1.00 0.00 H -ATOM 2735 HB3 TYR A 175 -25.314 -14.262 -26.191 1.00 0.00 H -ATOM 2736 HD1 TYR A 175 -25.490 -10.857 -26.133 1.00 0.00 H -ATOM 2737 HD2 TYR A 175 -25.562 -14.079 -23.572 1.00 0.00 H -ATOM 2738 HE1 TYR A 175 -24.790 -9.454 -24.342 1.00 0.00 H -ATOM 2739 HE2 TYR A 175 -24.894 -12.684 -21.777 1.00 0.00 H -ATOM 2740 HH TYR A 175 -24.340 -9.232 -22.138 1.00 0.00 H -ATOM 2741 N LEU A 176 -24.372 -13.762 -28.841 1.00 0.00 N -ATOM 2742 CA LEU A 176 -23.692 -14.664 -29.746 1.00 0.00 C -ATOM 2743 C LEU A 176 -22.710 -15.488 -28.937 1.00 0.00 C -ATOM 2744 O LEU A 176 -22.010 -14.938 -28.095 1.00 0.00 O -ATOM 2745 CB LEU A 176 -22.971 -13.880 -30.836 1.00 0.00 C -ATOM 2746 CG LEU A 176 -23.843 -13.360 -31.970 1.00 0.00 C -ATOM 2747 CD1 LEU A 176 -23.002 -12.530 -32.905 1.00 0.00 C -ATOM 2748 CD2 LEU A 176 -24.471 -14.543 -32.700 1.00 0.00 C -ATOM 2749 H LEU A 176 -23.905 -12.946 -28.386 1.00 0.00 H -ATOM 2750 HA LEU A 176 -24.362 -15.279 -30.155 1.00 0.00 H -ATOM 2751 HB2 LEU A 176 -22.535 -13.092 -30.409 1.00 0.00 H -ATOM 2752 HB3 LEU A 176 -22.282 -14.476 -31.237 1.00 0.00 H -ATOM 2753 HG LEU A 176 -24.574 -12.800 -31.587 1.00 0.00 H -ATOM 2754 HD11 LEU A 176 -22.261 -13.089 -33.286 1.00 0.00 H -ATOM 2755 HD12 LEU A 176 -23.568 -12.182 -33.656 1.00 0.00 H -ATOM 2756 HD13 LEU A 176 -22.604 -11.754 -32.410 1.00 0.00 H -ATOM 2757 HD21 LEU A 176 -25.030 -15.070 -32.060 1.00 0.00 H -ATOM 2758 HD22 LEU A 176 -25.045 -14.207 -33.447 1.00 0.00 H -ATOM 2759 HD23 LEU A 176 -23.749 -15.127 -33.071 1.00 0.00 H -ATOM 2760 N TYR A 177 -22.635 -16.788 -29.215 1.00 0.00 N -ATOM 2761 CA TYR A 177 -21.789 -17.701 -28.439 1.00 0.00 C -ATOM 2762 C TYR A 177 -20.829 -18.456 -29.345 1.00 0.00 C -ATOM 2763 O TYR A 177 -21.251 -19.346 -30.085 1.00 0.00 O -ATOM 2764 CB TYR A 177 -22.650 -18.719 -27.660 1.00 0.00 C -ATOM 2765 CG TYR A 177 -23.449 -18.162 -26.492 1.00 0.00 C -ATOM 2766 CD1 TYR A 177 -22.835 -17.877 -25.281 1.00 0.00 C -ATOM 2767 CD2 TYR A 177 -24.823 -17.927 -26.602 1.00 0.00 C -ATOM 2768 CE1 TYR A 177 -23.553 -17.378 -24.210 1.00 0.00 C -ATOM 2769 CE2 TYR A 177 -25.556 -17.419 -25.533 1.00 0.00 C -ATOM 2770 CZ TYR A 177 -24.909 -17.147 -24.335 1.00 0.00 C -ATOM 2771 OH TYR A 177 -25.596 -16.647 -23.246 1.00 0.00 O -ATOM 2772 H TYR A 177 -23.218 -17.097 -30.017 1.00 0.00 H -ATOM 2773 HA TYR A 177 -21.248 -17.151 -27.792 1.00 0.00 H -ATOM 2774 HB2 TYR A 177 -23.294 -19.137 -28.307 1.00 0.00 H -ATOM 2775 HB3 TYR A 177 -22.038 -19.432 -27.306 1.00 0.00 H -ATOM 2776 HD1 TYR A 177 -21.848 -18.037 -25.179 1.00 0.00 H -ATOM 2777 HD2 TYR A 177 -25.285 -18.126 -27.463 1.00 0.00 H -ATOM 2778 HE1 TYR A 177 -23.088 -17.182 -23.340 1.00 0.00 H -ATOM 2779 HE2 TYR A 177 -26.533 -17.253 -25.626 1.00 0.00 H -ATOM 2780 HH TYR A 177 -24.970 -16.109 -22.686 1.00 0.00 H -ATOM 2781 N PHE A 178 -19.545 -18.110 -29.300 1.00 0.00 N -ATOM 2782 CA PHE A 178 -18.549 -18.852 -30.067 1.00 0.00 C -ATOM 2783 C PHE A 178 -17.890 -19.950 -29.236 1.00 0.00 C -ATOM 2784 O PHE A 178 -17.208 -19.681 -28.241 1.00 0.00 O -ATOM 2785 CB PHE A 178 -17.499 -17.896 -30.626 1.00 0.00 C -ATOM 2786 CG PHE A 178 -18.049 -16.956 -31.640 1.00 0.00 C -ATOM 2787 CD1 PHE A 178 -18.194 -17.360 -32.961 1.00 0.00 C -ATOM 2788 CD2 PHE A 178 -18.461 -15.686 -31.277 1.00 0.00 C -ATOM 2789 CE1 PHE A 178 -18.729 -16.501 -33.902 1.00 0.00 C -ATOM 2790 CE2 PHE A 178 -19.001 -14.824 -32.212 1.00 0.00 C -ATOM 2791 CZ PHE A 178 -19.134 -15.228 -33.522 1.00 0.00 C -ATOM 2792 H PHE A 178 -19.325 -17.303 -28.699 1.00 0.00 H -ATOM 2793 HA PHE A 178 -19.040 -19.313 -30.819 1.00 0.00 H -ATOM 2794 HB2 PHE A 178 -17.142 -17.368 -29.872 1.00 0.00 H -ATOM 2795 HB3 PHE A 178 -16.795 -18.440 -31.054 1.00 0.00 H -ATOM 2796 HD1 PHE A 178 -17.912 -18.275 -33.233 1.00 0.00 H -ATOM 2797 HD2 PHE A 178 -18.367 -15.389 -30.324 1.00 0.00 H -ATOM 2798 HE1 PHE A 178 -18.822 -16.800 -34.859 1.00 0.00 H -ATOM 2799 HE2 PHE A 178 -19.296 -13.895 -31.927 1.00 0.00 H -ATOM 2800 HZ PHE A 178 -19.523 -14.609 -34.208 1.00 0.00 H -ATOM 2801 N GLY A 179 -18.093 -21.194 -29.640 1.00 0.00 N -ATOM 2802 CA GLY A 179 -17.567 -22.300 -28.858 1.00 0.00 C -ATOM 2803 C GLY A 179 -16.511 -23.115 -29.585 1.00 0.00 C -ATOM 2804 O GLY A 179 -16.383 -23.019 -30.799 1.00 0.00 O -ATOM 2805 H GLY A 179 -18.627 -21.301 -30.510 1.00 0.00 H -ATOM 2806 HA2 GLY A 179 -17.170 -21.939 -27.991 1.00 0.00 H -ATOM 2807 HA3 GLY A 179 -18.334 -22.915 -28.588 1.00 0.00 H -ATOM 2808 N MET A 180 -15.747 -23.899 -28.827 1.00 0.00 N -ATOM 2809 CA MET A 180 -14.825 -24.879 -29.379 1.00 0.00 C -ATOM 2810 C MET A 180 -15.043 -26.161 -28.611 1.00 0.00 C -ATOM 2811 O MET A 180 -15.817 -26.179 -27.661 1.00 0.00 O -ATOM 2812 CB MET A 180 -13.369 -24.404 -29.277 1.00 0.00 C -ATOM 2813 CG MET A 180 -12.815 -24.417 -27.863 1.00 0.00 C -ATOM 2814 SD MET A 180 -11.132 -23.799 -27.637 1.00 0.00 S -ATOM 2815 CE MET A 180 -11.258 -22.111 -28.257 1.00 0.00 C -ATOM 2816 H MET A 180 -15.869 -23.747 -27.797 1.00 0.00 H -ATOM 2817 HA MET A 180 -15.067 -25.037 -30.328 1.00 0.00 H -ATOM 2818 HB2 MET A 180 -12.793 -24.998 -29.852 1.00 0.00 H -ATOM 2819 HB3 MET A 180 -13.309 -23.464 -29.636 1.00 0.00 H -ATOM 2820 HG2 MET A 180 -13.482 -23.889 -27.253 1.00 0.00 H -ATOM 2821 HG3 MET A 180 -12.896 -25.394 -27.495 1.00 0.00 H -ATOM 2822 HE1 MET A 180 -10.430 -21.884 -28.768 1.00 0.00 H -ATOM 2823 HE2 MET A 180 -12.054 -22.038 -28.857 1.00 0.00 H -ATOM 2824 HE3 MET A 180 -11.360 -21.483 -27.486 1.00 0.00 H -ATOM 2825 N TRP A 181 -14.342 -27.220 -29.003 1.00 0.00 N -ATOM 2826 CA TRP A 181 -14.553 -28.547 -28.439 1.00 0.00 C -ATOM 2827 C TRP A 181 -14.460 -28.501 -26.940 1.00 0.00 C -ATOM 2828 O TRP A 181 -13.575 -27.852 -26.393 1.00 0.00 O -ATOM 2829 CB TRP A 181 -13.533 -29.540 -28.987 1.00 0.00 C -ATOM 2830 CG TRP A 181 -13.320 -30.720 -28.125 1.00 0.00 C -ATOM 2831 CD1 TRP A 181 -12.175 -31.053 -27.473 1.00 0.00 C -ATOM 2832 CD2 TRP A 181 -14.276 -31.745 -27.807 1.00 0.00 C -ATOM 2833 NE1 TRP A 181 -12.348 -32.229 -26.781 1.00 0.00 N -ATOM 2834 CE2 TRP A 181 -13.634 -32.666 -26.961 1.00 0.00 C -ATOM 2835 CE3 TRP A 181 -15.612 -31.961 -28.144 1.00 0.00 C -ATOM 2836 CZ2 TRP A 181 -14.280 -33.795 -26.454 1.00 0.00 C -ATOM 2837 CZ3 TRP A 181 -16.256 -33.087 -27.636 1.00 0.00 C -ATOM 2838 CH2 TRP A 181 -15.586 -33.989 -26.804 1.00 0.00 C -ATOM 2839 H TRP A 181 -13.634 -27.020 -29.743 1.00 0.00 H -ATOM 2840 HA TRP A 181 -15.485 -28.836 -28.686 1.00 0.00 H -ATOM 2841 HB2 TRP A 181 -13.850 -29.865 -29.875 1.00 0.00 H -ATOM 2842 HB3 TRP A 181 -12.657 -29.074 -29.088 1.00 0.00 H -ATOM 2843 HD1 TRP A 181 -11.326 -30.525 -27.490 1.00 0.00 H -ATOM 2844 HE1 TRP A 181 -11.650 -32.690 -26.235 1.00 0.00 H -ATOM 2845 HE3 TRP A 181 -16.106 -31.329 -28.734 1.00 0.00 H -ATOM 2846 HZ2 TRP A 181 -13.785 -34.432 -25.854 1.00 0.00 H -ATOM 2847 HZ3 TRP A 181 -17.209 -33.244 -27.875 1.00 0.00 H -ATOM 2848 HH2 TRP A 181 -16.082 -34.789 -26.463 1.00 0.00 H -ATOM 2849 N LYS A 182 -15.446 -29.112 -26.292 1.00 0.00 N -ATOM 2850 CA LYS A 182 -15.497 -29.248 -24.836 1.00 0.00 C -ATOM 2851 C LYS A 182 -15.934 -27.991 -24.078 1.00 0.00 C -ATOM 2852 O LYS A 182 -16.048 -28.039 -22.861 1.00 0.00 O -ATOM 2853 CB LYS A 182 -14.149 -29.715 -24.285 1.00 0.00 C -ATOM 2854 CG LYS A 182 -14.272 -30.955 -23.440 1.00 0.00 C -ATOM 2855 CD LYS A 182 -12.937 -31.586 -23.193 1.00 0.00 C -ATOM 2856 CE LYS A 182 -12.001 -30.561 -22.628 1.00 0.00 C -ATOM 2857 NZ LYS A 182 -10.707 -31.190 -22.315 1.00 0.00 N -ATOM 2858 H LYS A 182 -16.197 -29.495 -26.920 1.00 0.00 H -ATOM 2859 HA LYS A 182 -16.147 -30.004 -24.604 1.00 0.00 H -ATOM 2860 HB2 LYS A 182 -13.552 -29.909 -25.054 1.00 0.00 H -ATOM 2861 HB3 LYS A 182 -13.774 -28.983 -23.728 1.00 0.00 H -ATOM 2862 HG2 LYS A 182 -14.690 -30.711 -22.559 1.00 0.00 H -ATOM 2863 HG3 LYS A 182 -14.868 -31.614 -23.909 1.00 0.00 H -ATOM 2864 HD2 LYS A 182 -13.040 -32.323 -22.539 1.00 0.00 H -ATOM 2865 HD3 LYS A 182 -12.568 -31.920 -24.050 1.00 0.00 H -ATOM 2866 HE2 LYS A 182 -11.863 -29.833 -23.298 1.00 0.00 H -ATOM 2867 HE3 LYS A 182 -12.394 -30.178 -21.793 1.00 0.00 H -ATOM 2868 HZ1 LYS A 182 -10.074 -30.503 -21.952 1.00 0.00 H -ATOM 2869 HZ2 LYS A 182 -10.837 -31.911 -21.631 1.00 0.00 H -ATOM 2870 HZ3 LYS A 182 -10.315 -31.591 -23.146 1.00 0.00 H -ATOM 2871 N THR A 183 -16.183 -26.868 -24.746 1.00 0.00 N -ATOM 2872 CA THR A 183 -16.803 -25.779 -23.995 1.00 0.00 C -ATOM 2873 C THR A 183 -18.205 -26.224 -23.621 1.00 0.00 C -ATOM 2874 O THR A 183 -18.882 -26.927 -24.384 1.00 0.00 O -ATOM 2875 CB THR A 183 -16.875 -24.456 -24.769 1.00 0.00 C -ATOM 2876 OG1 THR A 183 -17.689 -24.631 -25.928 1.00 0.00 O -ATOM 2877 CG2 THR A 183 -15.486 -24.004 -25.199 1.00 0.00 C -ATOM 2878 H THR A 183 -15.930 -26.842 -25.717 1.00 0.00 H -ATOM 2879 HA THR A 183 -16.283 -25.632 -23.161 1.00 0.00 H -ATOM 2880 HB THR A 183 -17.311 -23.750 -24.175 1.00 0.00 H -ATOM 2881 HG21 THR A 183 -14.867 -24.792 -25.229 1.00 0.00 H -ATOM 2882 HG22 THR A 183 -15.531 -23.586 -26.109 1.00 0.00 H -ATOM 2883 HG23 THR A 183 -15.131 -23.331 -24.546 1.00 0.00 H -ATOM 2884 HG1 THR A 183 -17.182 -25.124 -26.644 1.00 0.00 H -ATOM 2885 N SER A 184 -18.630 -25.832 -22.428 1.00 0.00 N -ATOM 2886 CA SER A 184 -19.932 -26.247 -21.923 1.00 0.00 C -ATOM 2887 C SER A 184 -20.701 -25.125 -21.227 1.00 0.00 C -ATOM 2888 O SER A 184 -20.171 -24.032 -20.981 1.00 0.00 O -ATOM 2889 CB SER A 184 -19.772 -27.450 -20.977 1.00 0.00 C -ATOM 2890 OG SER A 184 -18.662 -27.313 -20.101 1.00 0.00 O -ATOM 2891 H SER A 184 -17.977 -25.225 -21.904 1.00 0.00 H -ATOM 2892 HA SER A 184 -20.491 -26.558 -22.713 1.00 0.00 H -ATOM 2893 HB2 SER A 184 -20.606 -27.539 -20.432 1.00 0.00 H -ATOM 2894 HB3 SER A 184 -19.648 -28.275 -21.530 1.00 0.00 H -ATOM 2895 HG SER A 184 -17.819 -27.497 -20.603 1.00 0.00 H -ATOM 2896 N PHE A 185 -21.974 -25.403 -20.961 1.00 0.00 N -ATOM 2897 CA PHE A 185 -22.787 -24.558 -20.116 1.00 0.00 C -ATOM 2898 C PHE A 185 -23.295 -25.440 -18.985 1.00 0.00 C -ATOM 2899 O PHE A 185 -23.784 -26.545 -19.216 1.00 0.00 O -ATOM 2900 CB PHE A 185 -23.937 -23.866 -20.898 1.00 0.00 C -ATOM 2901 CG PHE A 185 -24.664 -24.755 -21.889 1.00 0.00 C -ATOM 2902 CD1 PHE A 185 -24.070 -25.128 -23.093 1.00 0.00 C -ATOM 2903 CD2 PHE A 185 -25.962 -25.181 -21.633 1.00 0.00 C -ATOM 2904 CE1 PHE A 185 -24.744 -25.932 -23.998 1.00 0.00 C -ATOM 2905 CE2 PHE A 185 -26.638 -25.979 -22.526 1.00 0.00 C -ATOM 2906 CZ PHE A 185 -26.031 -26.360 -23.713 1.00 0.00 C -ATOM 2907 H PHE A 185 -22.326 -26.276 -21.413 1.00 0.00 H -ATOM 2908 HA PHE A 185 -22.188 -23.883 -19.704 1.00 0.00 H -ATOM 2909 HB2 PHE A 185 -24.597 -23.547 -20.233 1.00 0.00 H -ATOM 2910 HB3 PHE A 185 -23.540 -23.110 -21.399 1.00 0.00 H -ATOM 2911 HD1 PHE A 185 -23.149 -24.814 -23.306 1.00 0.00 H -ATOM 2912 HD2 PHE A 185 -26.409 -24.898 -20.778 1.00 0.00 H -ATOM 2913 HE1 PHE A 185 -24.295 -26.200 -24.858 1.00 0.00 H -ATOM 2914 HE2 PHE A 185 -27.582 -26.288 -22.316 1.00 0.00 H -ATOM 2915 HZ PHE A 185 -26.518 -26.942 -24.364 1.00 0.00 H -ATOM 2916 N ALA A 186 -23.192 -24.925 -17.759 1.00 0.00 N -ATOM 2917 CA ALA A 186 -23.547 -25.668 -16.573 1.00 0.00 C -ATOM 2918 C ALA A 186 -25.059 -25.823 -16.453 1.00 0.00 C -ATOM 2919 O ALA A 186 -25.799 -25.283 -17.280 1.00 0.00 O -ATOM 2920 CB ALA A 186 -22.990 -24.990 -15.338 1.00 0.00 C -ATOM 2921 H ALA A 186 -22.833 -23.942 -17.740 1.00 0.00 H -ATOM 2922 HA ALA A 186 -23.137 -26.589 -16.624 1.00 0.00 H -ATOM 2923 HB1 ALA A 186 -22.279 -25.563 -14.930 1.00 0.00 H -ATOM 2924 HB2 ALA A 186 -22.596 -24.104 -15.588 1.00 0.00 H -ATOM 2925 HB3 ALA A 186 -23.723 -24.849 -14.671 1.00 0.00 H -ATOM 2926 N TRP A 187 -25.501 -26.592 -15.448 1.00 0.00 N -ATOM 2927 CA TRP A 187 -26.921 -26.778 -15.166 1.00 0.00 C -ATOM 2928 C TRP A 187 -27.649 -25.490 -14.689 1.00 0.00 C -ATOM 2929 O TRP A 187 -27.356 -24.979 -13.626 1.00 0.00 O -ATOM 2930 CB TRP A 187 -27.079 -27.848 -14.098 1.00 0.00 C -ATOM 2931 CG TRP A 187 -26.923 -29.228 -14.611 1.00 0.00 C -ATOM 2932 CD1 TRP A 187 -25.838 -30.054 -14.463 1.00 0.00 C -ATOM 2933 CD2 TRP A 187 -27.893 -29.964 -15.350 1.00 0.00 C -ATOM 2934 NE1 TRP A 187 -26.081 -31.268 -15.080 1.00 0.00 N -ATOM 2935 CE2 TRP A 187 -27.337 -31.232 -15.631 1.00 0.00 C -ATOM 2936 CE3 TRP A 187 -29.184 -29.678 -15.805 1.00 0.00 C -ATOM 2937 CZ2 TRP A 187 -28.021 -32.197 -16.353 1.00 0.00 C -ATOM 2938 CZ3 TRP A 187 -29.864 -30.651 -16.523 1.00 0.00 C -ATOM 2939 CH2 TRP A 187 -29.276 -31.895 -16.787 1.00 0.00 C -ATOM 2940 H TRP A 187 -24.743 -27.042 -14.890 1.00 0.00 H -ATOM 2941 HA TRP A 187 -27.376 -27.068 -16.027 1.00 0.00 H -ATOM 2942 HB2 TRP A 187 -26.386 -27.707 -13.396 1.00 0.00 H -ATOM 2943 HB3 TRP A 187 -27.990 -27.775 -13.701 1.00 0.00 H -ATOM 2944 HD1 TRP A 187 -24.999 -29.819 -13.984 1.00 0.00 H -ATOM 2945 HE1 TRP A 187 -25.451 -32.035 -15.117 1.00 0.00 H -ATOM 2946 HE3 TRP A 187 -29.612 -28.799 -15.621 1.00 0.00 H -ATOM 2947 HZ2 TRP A 187 -27.589 -33.089 -16.543 1.00 0.00 H -ATOM 2948 HZ3 TRP A 187 -30.782 -30.457 -16.853 1.00 0.00 H -ATOM 2949 HH2 TRP A 187 -29.803 -32.571 -17.309 1.00 0.00 H -ATOM 2950 N HIS A 188 -28.638 -25.019 -15.430 1.00 0.00 N -ATOM 2951 CA HIS A 188 -29.357 -23.815 -15.011 1.00 0.00 C -ATOM 2952 C HIS A 188 -30.714 -23.766 -15.657 1.00 0.00 C -ATOM 2953 O HIS A 188 -30.888 -24.300 -16.737 1.00 0.00 O -ATOM 2954 CB HIS A 188 -28.590 -22.566 -15.426 1.00 0.00 C -ATOM 2955 CG HIS A 188 -28.530 -22.404 -16.909 1.00 0.00 C -ATOM 2956 H HIS A 188 -28.850 -25.545 -16.286 1.00 0.00 H -ATOM 2957 HA HIS A 188 -29.473 -23.853 -14.013 1.00 0.00 H -ATOM 2958 HB2 HIS A 188 -29.038 -21.760 -15.037 1.00 0.00 H -ATOM 2959 HB3 HIS A 188 -27.654 -22.624 -15.076 1.00 0.00 H -ATOM 2960 ND1 HIS A 188 -27.673 -23.140 -17.702 1.00 0.00 N -ATOM 2961 CD2 HIS A 188 -29.281 -21.655 -17.754 1.00 0.00 C -ATOM 2962 CE1 HIS A 188 -27.882 -22.834 -18.974 1.00 0.00 C -ATOM 2963 NE2 HIS A 188 -28.852 -21.933 -19.032 1.00 0.00 N -ATOM 2964 HD1 HIS A 188 -27.002 -23.800 -17.368 1.00 0.00 H -ATOM 2965 HD2 HIS A 188 -30.006 -21.022 -17.500 1.00 0.00 H -ATOM 2966 HE1 HIS A 188 -27.394 -23.214 -19.753 1.00 0.00 H -ATOM 2967 N THR A 189 -31.649 -23.075 -15.019 1.00 0.00 N -ATOM 2968 CA THR A 189 -32.818 -22.543 -15.713 1.00 0.00 C -ATOM 2969 C THR A 189 -32.512 -21.117 -16.145 1.00 0.00 C -ATOM 2970 O THR A 189 -31.466 -20.563 -15.786 1.00 0.00 O -ATOM 2971 CB THR A 189 -34.083 -22.540 -14.841 1.00 0.00 C -ATOM 2972 OG1 THR A 189 -33.882 -21.707 -13.687 1.00 0.00 O -ATOM 2973 CG2 THR A 189 -34.422 -23.943 -14.392 1.00 0.00 C -ATOM 2974 H THR A 189 -31.482 -22.947 -14.002 1.00 0.00 H -ATOM 2975 HA THR A 189 -32.983 -23.093 -16.528 1.00 0.00 H -ATOM 2976 HB THR A 189 -34.857 -22.149 -15.381 1.00 0.00 H -ATOM 2977 HG21 THR A 189 -33.605 -24.526 -14.435 1.00 0.00 H -ATOM 2978 HG22 THR A 189 -34.762 -23.930 -13.447 1.00 0.00 H -ATOM 2979 HG23 THR A 189 -35.131 -24.334 -14.986 1.00 0.00 H -ATOM 2980 HG1 THR A 189 -34.698 -21.146 -13.517 1.00 0.00 H -ATOM 2981 N GLU A 190 -33.386 -20.529 -16.951 1.00 0.00 N -ATOM 2982 CA GLU A 190 -33.106 -19.195 -17.447 1.00 0.00 C -ATOM 2983 C GLU A 190 -33.375 -18.178 -16.364 1.00 0.00 C -ATOM 2984 O GLU A 190 -34.038 -18.472 -15.378 1.00 0.00 O -ATOM 2985 CB GLU A 190 -33.916 -18.909 -18.702 1.00 0.00 C -ATOM 2986 CG GLU A 190 -33.590 -19.855 -19.843 1.00 0.00 C -ATOM 2987 CD GLU A 190 -32.130 -19.777 -20.287 1.00 0.00 C -ATOM 2988 OE1 GLU A 190 -31.611 -18.660 -20.475 1.00 0.00 O -ATOM 2989 OE2 GLU A 190 -31.500 -20.837 -20.464 1.00 0.00 O -ATOM 2990 H GLU A 190 -34.224 -21.071 -17.176 1.00 0.00 H -ATOM 2991 HA GLU A 190 -32.146 -19.135 -17.738 1.00 0.00 H -ATOM 2992 HB2 GLU A 190 -34.865 -19.024 -18.482 1.00 0.00 H -ATOM 2993 HB3 GLU A 190 -33.703 -18.000 -19.000 1.00 0.00 H -ATOM 2994 HG2 GLU A 190 -33.754 -20.776 -19.542 1.00 0.00 H -ATOM 2995 HG3 GLU A 190 -34.143 -19.613 -20.619 1.00 0.00 H -ATOM 2996 N ASP A 191 -32.790 -16.992 -16.514 1.00 0.00 N -ATOM 2997 CA ASP A 191 -33.005 -15.902 -15.564 1.00 0.00 C -ATOM 2998 C ASP A 191 -34.493 -15.586 -15.487 1.00 0.00 C -ATOM 2999 O ASP A 191 -35.164 -15.572 -16.499 1.00 0.00 O -ATOM 3000 CB ASP A 191 -32.179 -14.687 -15.980 1.00 0.00 C -ATOM 3001 CG ASP A 191 -30.700 -14.817 -15.567 1.00 0.00 C -ATOM 3002 OD1 ASP A 191 -30.413 -15.497 -14.548 1.00 0.00 O -ATOM 3003 OD2 ASP A 191 -29.821 -14.308 -16.300 1.00 0.00 O -ATOM 3004 H ASP A 191 -32.179 -16.910 -17.349 1.00 0.00 H -ATOM 3005 HA ASP A 191 -32.727 -16.235 -14.662 1.00 0.00 H -ATOM 3006 HB2 ASP A 191 -32.217 -14.603 -16.965 1.00 0.00 H -ATOM 3007 HB3 ASP A 191 -32.553 -13.886 -15.538 1.00 0.00 H -ATOM 3008 N MET A 192 -34.998 -15.382 -14.277 1.00 0.00 N -ATOM 3009 CA MET A 192 -36.418 -15.168 -14.026 1.00 0.00 C -ATOM 3010 C MET A 192 -37.253 -16.349 -14.509 1.00 0.00 C -ATOM 3011 O MET A 192 -38.449 -16.201 -14.733 1.00 0.00 O -ATOM 3012 CB MET A 192 -36.899 -13.881 -14.703 1.00 0.00 C -ATOM 3013 CG MET A 192 -37.714 -13.020 -13.789 1.00 0.00 C -ATOM 3014 SD MET A 192 -36.779 -12.360 -12.384 1.00 0.00 S -ATOM 3015 CE MET A 192 -38.226 -12.069 -11.354 1.00 0.00 C -ATOM 3016 H MET A 192 -34.282 -15.388 -13.508 1.00 0.00 H -ATOM 3017 HA MET A 192 -36.552 -15.080 -13.030 1.00 0.00 H -ATOM 3018 HB2 MET A 192 -36.096 -13.364 -15.015 1.00 0.00 H -ATOM 3019 HB3 MET A 192 -37.453 -14.129 -15.504 1.00 0.00 H -ATOM 3020 HG2 MET A 192 -38.127 -12.247 -14.334 1.00 0.00 H -ATOM 3021 HG3 MET A 192 -38.526 -13.561 -13.451 1.00 0.00 H -ATOM 3022 HE1 MET A 192 -38.911 -12.773 -11.538 1.00 0.00 H -ATOM 3023 HE2 MET A 192 -37.960 -12.105 -10.391 1.00 0.00 H -ATOM 3024 HE3 MET A 192 -38.606 -11.169 -11.563 1.00 0.00 H -ATOM 3025 N ASP A 193 -36.602 -17.504 -14.669 1.00 0.00 N -ATOM 3026 CA ASP A 193 -37.242 -18.747 -15.108 1.00 0.00 C -ATOM 3027 C ASP A 193 -38.058 -18.538 -16.363 1.00 0.00 C -ATOM 3028 O ASP A 193 -39.217 -18.988 -16.446 1.00 0.00 O -ATOM 3029 CB ASP A 193 -38.102 -19.333 -13.986 1.00 0.00 C -ATOM 3030 CG ASP A 193 -37.257 -19.953 -12.860 1.00 0.00 C -ATOM 3031 OD1 ASP A 193 -36.020 -20.156 -13.046 1.00 0.00 O -ATOM 3032 OD2 ASP A 193 -37.828 -20.235 -11.783 1.00 0.00 O -ATOM 3033 H ASP A 193 -35.575 -17.445 -14.450 1.00 0.00 H -ATOM 3034 HA ASP A 193 -36.501 -19.394 -15.334 1.00 0.00 H -ATOM 3035 HB2 ASP A 193 -38.648 -18.604 -13.598 1.00 0.00 H -ATOM 3036 HB3 ASP A 193 -38.676 -20.042 -14.370 1.00 0.00 H -ATOM 3037 N LEU A 194 -37.436 -17.822 -17.312 1.00 0.00 N -ATOM 3038 CA LEU A 194 -38.005 -17.457 -18.620 1.00 0.00 C -ATOM 3039 C LEU A 194 -37.831 -18.560 -19.665 1.00 0.00 C -ATOM 3040 O LEU A 194 -37.185 -19.582 -19.405 1.00 0.00 O -ATOM 3041 CB LEU A 194 -37.336 -16.179 -19.147 1.00 0.00 C -ATOM 3042 CG LEU A 194 -37.627 -14.812 -18.544 1.00 0.00 C -ATOM 3043 CD1 LEU A 194 -36.456 -13.821 -18.791 1.00 0.00 C -ATOM 3044 CD2 LEU A 194 -38.918 -14.247 -19.098 1.00 0.00 C -ATOM 3045 H LEU A 194 -36.456 -17.527 -17.030 1.00 0.00 H -ATOM 3046 HA LEU A 194 -38.994 -17.287 -18.498 1.00 0.00 H -ATOM 3047 HB2 LEU A 194 -36.326 -16.324 -19.084 1.00 0.00 H -ATOM 3048 HB3 LEU A 194 -37.552 -16.118 -20.143 1.00 0.00 H -ATOM 3049 HG LEU A 194 -37.761 -14.902 -17.556 1.00 0.00 H -ATOM 3050 HD11 LEU A 194 -36.327 -13.719 -19.772 1.00 0.00 H -ATOM 3051 HD12 LEU A 194 -36.689 -12.945 -18.381 1.00 0.00 H -ATOM 3052 HD13 LEU A 194 -35.633 -14.190 -18.371 1.00 0.00 H -ATOM 3053 HD21 LEU A 194 -39.678 -14.863 -18.880 1.00 0.00 H -ATOM 3054 HD22 LEU A 194 -39.096 -13.348 -18.692 1.00 0.00 H -ATOM 3055 HD23 LEU A 194 -38.846 -14.151 -20.093 1.00 0.00 H -ATOM 3056 N TYR A 195 -38.372 -18.341 -20.864 1.00 0.00 N -ATOM 3057 CA TYR A 195 -38.013 -19.178 -21.996 1.00 0.00 C -ATOM 3058 C TYR A 195 -36.730 -18.689 -22.610 1.00 0.00 C -ATOM 3059 O TYR A 195 -36.407 -17.490 -22.508 1.00 0.00 O -ATOM 3060 CB TYR A 195 -39.063 -19.161 -23.097 1.00 0.00 C -ATOM 3061 CG TYR A 195 -40.471 -19.585 -22.775 1.00 0.00 C -ATOM 3062 CD1 TYR A 195 -41.277 -18.819 -21.931 1.00 0.00 C -ATOM 3063 CD2 TYR A 195 -41.029 -20.716 -23.385 1.00 0.00 C -ATOM 3064 CE1 TYR A 195 -42.600 -19.185 -21.676 1.00 0.00 C -ATOM 3065 CE2 TYR A 195 -42.345 -21.089 -23.134 1.00 0.00 C -ATOM 3066 CZ TYR A 195 -43.127 -20.324 -22.282 1.00 0.00 C -ATOM 3067 OH TYR A 195 -44.434 -20.697 -22.024 1.00 0.00 O -ATOM 3068 H TYR A 195 -39.039 -17.557 -20.909 1.00 0.00 H -ATOM 3069 HA TYR A 195 -37.871 -20.116 -21.661 1.00 0.00 H -ATOM 3070 HB2 TYR A 195 -39.103 -18.213 -23.476 1.00 0.00 H -ATOM 3071 HB3 TYR A 195 -38.727 -19.755 -23.858 1.00 0.00 H -ATOM 3072 HD1 TYR A 195 -40.905 -17.998 -21.502 1.00 0.00 H -ATOM 3073 HD2 TYR A 195 -40.473 -21.258 -24.008 1.00 0.00 H -ATOM 3074 HE1 TYR A 195 -43.165 -18.634 -21.065 1.00 0.00 H -ATOM 3075 HE2 TYR A 195 -42.726 -21.906 -23.566 1.00 0.00 H -ATOM 3076 HH TYR A 195 -44.613 -21.574 -22.463 1.00 0.00 H -ATOM 3077 N SER A 196 -36.038 -19.586 -23.314 1.00 0.00 N -ATOM 3078 CA SER A 196 -34.919 -19.165 -24.141 1.00 0.00 C -ATOM 3079 C SER A 196 -35.083 -19.747 -25.531 1.00 0.00 C -ATOM 3080 O SER A 196 -35.782 -20.743 -25.732 1.00 0.00 O -ATOM 3081 CB SER A 196 -33.578 -19.580 -23.513 1.00 0.00 C -ATOM 3082 OG SER A 196 -33.280 -20.962 -23.711 1.00 0.00 O -ATOM 3083 H SER A 196 -36.357 -20.560 -23.220 1.00 0.00 H -ATOM 3084 HA SER A 196 -34.944 -18.167 -24.217 1.00 0.00 H -ATOM 3085 HB2 SER A 196 -32.849 -19.032 -23.924 1.00 0.00 H -ATOM 3086 HB3 SER A 196 -33.616 -19.398 -22.530 1.00 0.00 H -ATOM 3087 HG SER A 196 -33.795 -21.506 -23.053 1.00 0.00 H -ATOM 3088 N ILE A 197 -34.455 -19.094 -26.500 1.00 0.00 N -ATOM 3089 CA ILE A 197 -34.395 -19.600 -27.860 1.00 0.00 C -ATOM 3090 C ILE A 197 -32.918 -19.582 -28.264 1.00 0.00 C -ATOM 3091 O ILE A 197 -32.175 -18.677 -27.874 1.00 0.00 O -ATOM 3092 CB ILE A 197 -35.252 -18.764 -28.825 1.00 0.00 C -ATOM 3093 CG1 ILE A 197 -35.288 -19.414 -30.206 1.00 0.00 C -ATOM 3094 CG2 ILE A 197 -34.743 -17.321 -28.916 1.00 0.00 C -ATOM 3095 CD1 ILE A 197 -35.946 -18.556 -31.261 1.00 0.00 C -ATOM 3096 H ILE A 197 -34.014 -18.197 -26.202 1.00 0.00 H -ATOM 3097 HA ILE A 197 -34.662 -20.552 -27.822 1.00 0.00 H -ATOM 3098 HB ILE A 197 -36.181 -18.741 -28.470 1.00 0.00 H -ATOM 3099 HG12 ILE A 197 -34.351 -19.613 -30.487 1.00 0.00 H -ATOM 3100 HG13 ILE A 197 -35.790 -20.275 -30.134 1.00 0.00 H -ATOM 3101 HG21 ILE A 197 -35.351 -16.795 -29.505 1.00 0.00 H -ATOM 3102 HG22 ILE A 197 -34.729 -16.920 -28.004 1.00 0.00 H -ATOM 3103 HG23 ILE A 197 -33.822 -17.321 -29.298 1.00 0.00 H -ATOM 3104 HD11 ILE A 197 -35.446 -17.695 -31.349 1.00 0.00 H -ATOM 3105 HD12 ILE A 197 -35.936 -19.039 -32.136 1.00 0.00 H -ATOM 3106 HD13 ILE A 197 -36.891 -18.368 -30.995 1.00 0.00 H -ATOM 3107 N ASN A 198 -32.483 -20.584 -29.022 1.00 0.00 N -ATOM 3108 CA ASN A 198 -31.059 -20.738 -29.351 1.00 0.00 C -ATOM 3109 C ASN A 198 -30.936 -21.271 -30.779 1.00 0.00 C -ATOM 3110 O ASN A 198 -31.434 -22.362 -31.098 1.00 0.00 O -ATOM 3111 CB ASN A 198 -30.370 -21.674 -28.328 1.00 0.00 C -ATOM 3112 CG ASN A 198 -28.842 -21.824 -28.555 1.00 0.00 C -ATOM 3113 H ASN A 198 -33.217 -21.235 -29.355 1.00 0.00 H -ATOM 3114 HA ASN A 198 -30.655 -19.826 -29.342 1.00 0.00 H -ATOM 3115 HB2 ASN A 198 -30.509 -21.302 -27.416 1.00 0.00 H -ATOM 3116 HB3 ASN A 198 -30.781 -22.577 -28.401 1.00 0.00 H -ATOM 3117 OD1 ASN A 198 -28.402 -22.312 -29.590 1.00 0.00 O -ATOM 3118 ND2 ASN A 198 -28.046 -21.450 -27.551 1.00 0.00 N -ATOM 3119 HD22 ASN A 198 -28.459 -21.100 -26.706 1.00 0.00 H -ATOM 3120 HD21 ASN A 198 -27.059 -21.518 -27.640 1.00 0.00 H -ATOM 3121 N TYR A 199 -30.305 -20.488 -31.646 1.00 0.00 N -ATOM 3122 CA TYR A 199 -30.131 -20.895 -33.033 1.00 0.00 C -ATOM 3123 C TYR A 199 -28.665 -21.137 -33.340 1.00 0.00 C -ATOM 3124 O TYR A 199 -27.835 -20.276 -33.056 1.00 0.00 O -ATOM 3125 CB TYR A 199 -30.671 -19.822 -33.979 1.00 0.00 C -ATOM 3126 CG TYR A 199 -30.582 -20.229 -35.430 1.00 0.00 C -ATOM 3127 CD1 TYR A 199 -31.468 -21.158 -35.955 1.00 0.00 C -ATOM 3128 CD2 TYR A 199 -29.617 -19.709 -36.264 1.00 0.00 C -ATOM 3129 CE1 TYR A 199 -31.403 -21.543 -37.270 1.00 0.00 C -ATOM 3130 CE2 TYR A 199 -29.542 -20.089 -37.585 1.00 0.00 C -ATOM 3131 CZ TYR A 199 -30.440 -21.002 -38.080 1.00 0.00 C -ATOM 3132 OH TYR A 199 -30.378 -21.394 -39.394 1.00 0.00 O -ATOM 3133 H TYR A 199 -29.960 -19.593 -31.261 1.00 0.00 H -ATOM 3134 HA TYR A 199 -30.629 -21.758 -33.174 1.00 0.00 H -ATOM 3135 HB2 TYR A 199 -31.624 -19.661 -33.757 1.00 0.00 H -ATOM 3136 HB3 TYR A 199 -30.135 -18.996 -33.853 1.00 0.00 H -ATOM 3137 HD1 TYR A 199 -32.172 -21.557 -35.356 1.00 0.00 H -ATOM 3138 HD2 TYR A 199 -28.960 -19.043 -35.905 1.00 0.00 H -ATOM 3139 HE1 TYR A 199 -32.055 -22.214 -37.636 1.00 0.00 H -ATOM 3140 HE2 TYR A 199 -28.835 -19.701 -38.182 1.00 0.00 H -ATOM 3141 HH TYR A 199 -30.758 -22.314 -39.482 1.00 0.00 H -ATOM 3142 N LEU A 200 -28.348 -22.267 -33.974 1.00 0.00 N -ATOM 3143 CA LEU A 200 -26.937 -22.623 -34.230 1.00 0.00 C -ATOM 3144 C LEU A 200 -26.581 -22.224 -35.654 1.00 0.00 C -ATOM 3145 O LEU A 200 -26.824 -22.981 -36.599 1.00 0.00 O -ATOM 3146 CB LEU A 200 -26.695 -24.130 -34.011 1.00 0.00 C -ATOM 3147 CG LEU A 200 -25.286 -24.759 -34.032 1.00 0.00 C -ATOM 3148 CD1 LEU A 200 -24.342 -24.156 -33.029 1.00 0.00 C -ATOM 3149 CD2 LEU A 200 -25.351 -26.260 -33.841 1.00 0.00 C -ATOM 3150 H LEU A 200 -29.143 -22.853 -34.262 1.00 0.00 H -ATOM 3151 HA LEU A 200 -26.365 -22.107 -33.598 1.00 0.00 H -ATOM 3152 HB2 LEU A 200 -27.107 -24.372 -33.106 1.00 0.00 H -ATOM 3153 HB3 LEU A 200 -27.246 -24.628 -34.713 1.00 0.00 H -ATOM 3154 HG LEU A 200 -24.909 -24.652 -34.966 1.00 0.00 H -ATOM 3155 HD11 LEU A 200 -24.704 -24.276 -32.101 1.00 0.00 H -ATOM 3156 HD12 LEU A 200 -23.446 -24.603 -33.089 1.00 0.00 H -ATOM 3157 HD13 LEU A 200 -24.229 -23.175 -33.210 1.00 0.00 H -ATOM 3158 HD21 LEU A 200 -25.892 -26.672 -34.577 1.00 0.00 H -ATOM 3159 HD22 LEU A 200 -24.426 -26.644 -33.858 1.00 0.00 H -ATOM 3160 HD23 LEU A 200 -25.779 -26.471 -32.960 1.00 0.00 H -ATOM 3161 N HIS A 201 -26.005 -21.035 -35.809 1.00 0.00 N -ATOM 3162 CA HIS A 201 -25.751 -20.467 -37.131 1.00 0.00 C -ATOM 3163 C HIS A 201 -24.937 -21.389 -38.033 1.00 0.00 C -ATOM 3164 O HIS A 201 -25.328 -21.643 -39.171 1.00 0.00 O -ATOM 3165 CB HIS A 201 -25.036 -19.126 -36.999 1.00 0.00 C -ATOM 3166 CG HIS A 201 -25.953 -18.000 -36.642 1.00 0.00 C -ATOM 3167 H HIS A 201 -25.755 -20.553 -34.923 1.00 0.00 H -ATOM 3168 HA HIS A 201 -26.645 -20.295 -37.580 1.00 0.00 H -ATOM 3169 HB2 HIS A 201 -24.331 -19.198 -36.286 1.00 0.00 H -ATOM 3170 HB3 HIS A 201 -24.590 -18.905 -37.872 1.00 0.00 H -ATOM 3171 ND1 HIS A 201 -27.168 -17.810 -37.265 1.00 0.00 N -ATOM 3172 CD2 HIS A 201 -25.822 -16.991 -35.753 1.00 0.00 C -ATOM 3173 CE1 HIS A 201 -27.753 -16.737 -36.763 1.00 0.00 C -ATOM 3174 NE2 HIS A 201 -26.957 -16.220 -35.847 1.00 0.00 N -ATOM 3175 HD2 HIS A 201 -25.051 -16.831 -35.144 1.00 0.00 H -ATOM 3176 HE1 HIS A 201 -28.643 -16.379 -37.031 1.00 0.00 H -ATOM 3177 HE2 HIS A 201 -27.147 -15.399 -35.305 1.00 0.00 H -ATOM 3178 N PHE A 202 -23.833 -21.918 -37.515 1.00 0.00 N -ATOM 3179 CA PHE A 202 -22.974 -22.772 -38.313 1.00 0.00 C -ATOM 3180 C PHE A 202 -22.052 -23.637 -37.462 1.00 0.00 C -ATOM 3181 O PHE A 202 -22.000 -23.483 -36.240 1.00 0.00 O -ATOM 3182 CB PHE A 202 -22.136 -21.919 -39.259 1.00 0.00 C -ATOM 3183 CG PHE A 202 -21.244 -20.928 -38.568 1.00 0.00 C -ATOM 3184 CD1 PHE A 202 -20.026 -21.320 -38.029 1.00 0.00 C -ATOM 3185 CD2 PHE A 202 -21.594 -19.589 -38.507 1.00 0.00 C -ATOM 3186 CE1 PHE A 202 -19.186 -20.404 -37.412 1.00 0.00 C -ATOM 3187 CE2 PHE A 202 -20.751 -18.659 -37.893 1.00 0.00 C -ATOM 3188 CZ PHE A 202 -19.547 -19.071 -37.346 1.00 0.00 C -ATOM 3189 H PHE A 202 -23.651 -21.673 -36.527 1.00 0.00 H -ATOM 3190 HA PHE A 202 -23.577 -23.407 -38.823 1.00 0.00 H -ATOM 3191 HB2 PHE A 202 -21.562 -22.527 -39.790 1.00 0.00 H -ATOM 3192 HB3 PHE A 202 -22.756 -21.415 -39.845 1.00 0.00 H -ATOM 3193 HD1 PHE A 202 -19.745 -22.277 -38.085 1.00 0.00 H -ATOM 3194 HD2 PHE A 202 -22.456 -19.280 -38.905 1.00 0.00 H -ATOM 3195 HE1 PHE A 202 -18.315 -20.719 -37.014 1.00 0.00 H -ATOM 3196 HE2 PHE A 202 -21.031 -17.687 -37.852 1.00 0.00 H -ATOM 3197 HZ PHE A 202 -18.940 -18.410 -36.906 1.00 0.00 H -ATOM 3198 N GLY A 203 -21.292 -24.514 -38.118 1.00 0.00 N -ATOM 3199 CA GLY A 203 -20.270 -25.268 -37.423 1.00 0.00 C -ATOM 3200 C GLY A 203 -20.762 -26.546 -36.789 1.00 0.00 C -ATOM 3201 O GLY A 203 -21.820 -27.083 -37.156 1.00 0.00 O -ATOM 3202 H GLY A 203 -21.495 -24.599 -39.127 1.00 0.00 H -ATOM 3203 HA2 GLY A 203 -19.513 -25.488 -38.077 1.00 0.00 H -ATOM 3204 HA3 GLY A 203 -19.849 -24.676 -36.701 1.00 0.00 H -ATOM 3205 N GLU A 204 -19.969 -27.046 -35.842 1.00 0.00 N -ATOM 3206 CA GLU A 204 -20.216 -28.352 -35.235 1.00 0.00 C -ATOM 3207 C GLU A 204 -21.392 -28.379 -34.271 1.00 0.00 C -ATOM 3208 O GLU A 204 -21.851 -27.343 -33.797 1.00 0.00 O -ATOM 3209 CB GLU A 204 -18.946 -28.846 -34.538 1.00 0.00 C -ATOM 3210 CG GLU A 204 -17.954 -29.527 -35.469 1.00 0.00 C -ATOM 3211 CD GLU A 204 -18.425 -30.932 -35.899 1.00 0.00 C -ATOM 3212 OE1 GLU A 204 -18.320 -31.882 -35.081 1.00 0.00 O -ATOM 3213 OE2 GLU A 204 -18.880 -31.094 -37.059 1.00 0.00 O -ATOM 3214 H GLU A 204 -19.171 -26.434 -35.577 1.00 0.00 H -ATOM 3215 HA GLU A 204 -20.370 -29.041 -35.973 1.00 0.00 H -ATOM 3216 HB2 GLU A 204 -18.497 -28.064 -34.145 1.00 0.00 H -ATOM 3217 HB3 GLU A 204 -19.214 -29.502 -33.856 1.00 0.00 H -ATOM 3218 HG2 GLU A 204 -17.870 -28.992 -36.284 1.00 0.00 H -ATOM 3219 HG3 GLU A 204 -17.106 -29.643 -34.996 1.00 0.00 H -ATOM 3220 N PRO A 205 -21.897 -29.580 -33.981 1.00 0.00 N -ATOM 3221 CA PRO A 205 -23.103 -29.639 -33.156 1.00 0.00 C -ATOM 3222 C PRO A 205 -22.903 -29.131 -31.736 1.00 0.00 C -ATOM 3223 O PRO A 205 -21.784 -28.894 -31.264 1.00 0.00 O -ATOM 3224 CB PRO A 205 -23.443 -31.130 -33.138 1.00 0.00 C -ATOM 3225 CG PRO A 205 -22.770 -31.689 -34.352 1.00 0.00 C -ATOM 3226 CD PRO A 205 -21.518 -30.903 -34.499 1.00 0.00 C -ATOM 3227 HA PRO A 205 -23.868 -29.139 -33.610 1.00 0.00 H -ATOM 3228 HB2 PRO A 205 -23.092 -31.564 -32.303 1.00 0.00 H -ATOM 3229 HB3 PRO A 205 -24.436 -31.269 -33.183 1.00 0.00 H -ATOM 3230 HG2 PRO A 205 -22.576 -32.668 -34.222 1.00 0.00 H -ATOM 3231 HG3 PRO A 205 -23.365 -31.586 -35.157 1.00 0.00 H -ATOM 3232 HD2 PRO A 205 -20.769 -31.287 -33.957 1.00 0.00 H -ATOM 3233 HD3 PRO A 205 -21.230 -30.833 -35.456 1.00 0.00 H -ATOM 3234 N LYS A 206 -24.039 -28.960 -31.074 1.00 0.00 N -ATOM 3235 CA LYS A 206 -24.127 -28.565 -29.690 1.00 0.00 C -ATOM 3236 C LYS A 206 -25.033 -29.633 -29.083 1.00 0.00 C -ATOM 3237 O LYS A 206 -26.107 -29.870 -29.611 1.00 0.00 O -ATOM 3238 CB LYS A 206 -24.714 -27.147 -29.572 1.00 0.00 C -ATOM 3239 CG LYS A 206 -24.742 -26.566 -28.186 1.00 0.00 C -ATOM 3240 CD LYS A 206 -25.586 -25.288 -28.136 1.00 0.00 C -ATOM 3241 CE LYS A 206 -24.867 -24.079 -28.700 1.00 0.00 C -ATOM 3242 NZ LYS A 206 -23.708 -23.705 -27.844 1.00 0.00 N -ATOM 3243 H LYS A 206 -24.899 -29.145 -31.669 1.00 0.00 H -ATOM 3244 HA LYS A 206 -23.245 -28.625 -29.269 1.00 0.00 H -ATOM 3245 HB2 LYS A 206 -24.169 -26.544 -30.165 1.00 0.00 H -ATOM 3246 HB3 LYS A 206 -25.655 -27.179 -29.930 1.00 0.00 H -ATOM 3247 HG2 LYS A 206 -25.139 -27.229 -27.550 1.00 0.00 H -ATOM 3248 HG3 LYS A 206 -23.813 -26.340 -27.895 1.00 0.00 H -ATOM 3249 HD2 LYS A 206 -26.422 -25.441 -28.664 1.00 0.00 H -ATOM 3250 HD3 LYS A 206 -25.825 -25.104 -27.182 1.00 0.00 H -ATOM 3251 HE2 LYS A 206 -24.540 -24.293 -29.621 1.00 0.00 H -ATOM 3252 HE3 LYS A 206 -25.504 -23.310 -28.744 1.00 0.00 H -ATOM 3253 HZ1 LYS A 206 -23.594 -24.388 -27.123 1.00 0.00 H -ATOM 3254 HZ2 LYS A 206 -22.881 -23.668 -28.404 1.00 0.00 H -ATOM 3255 HZ3 LYS A 206 -23.875 -22.809 -27.433 1.00 0.00 H -ATOM 3256 N SER A 207 -24.594 -30.328 -28.036 1.00 0.00 N -ATOM 3257 CA SER A 207 -25.435 -31.354 -27.409 1.00 0.00 C -ATOM 3258 C SER A 207 -26.003 -30.804 -26.121 1.00 0.00 C -ATOM 3259 O SER A 207 -25.326 -30.058 -25.423 1.00 0.00 O -ATOM 3260 CB SER A 207 -24.664 -32.657 -27.115 1.00 0.00 C -ATOM 3261 OG SER A 207 -24.316 -33.349 -28.302 1.00 0.00 O -ATOM 3262 H SER A 207 -23.644 -30.092 -27.714 1.00 0.00 H -ATOM 3263 HA SER A 207 -26.193 -31.550 -28.030 1.00 0.00 H -ATOM 3264 HB2 SER A 207 -23.831 -32.425 -26.616 1.00 0.00 H -ATOM 3265 HB3 SER A 207 -25.242 -33.245 -26.552 1.00 0.00 H -ATOM 3266 HG SER A 207 -24.904 -33.044 -29.050 1.00 0.00 H -ATOM 3267 N TRP A 208 -27.233 -31.212 -25.812 1.00 0.00 N -ATOM 3268 CA TRP A 208 -28.013 -30.706 -24.698 1.00 0.00 C -ATOM 3269 C TRP A 208 -28.484 -31.825 -23.799 1.00 0.00 C -ATOM 3270 O TRP A 208 -28.807 -32.892 -24.295 1.00 0.00 O -ATOM 3271 CB TRP A 208 -29.255 -29.956 -25.198 1.00 0.00 C -ATOM 3272 CG TRP A 208 -29.011 -28.743 -25.964 1.00 0.00 C -ATOM 3273 CD1 TRP A 208 -28.419 -28.654 -27.175 1.00 0.00 C -ATOM 3274 CD2 TRP A 208 -29.382 -27.410 -25.597 1.00 0.00 C -ATOM 3275 NE1 TRP A 208 -28.385 -27.345 -27.591 1.00 0.00 N -ATOM 3276 CE2 TRP A 208 -28.975 -26.564 -26.635 1.00 0.00 C -ATOM 3277 CE3 TRP A 208 -30.021 -26.855 -24.489 1.00 0.00 C -ATOM 3278 CZ2 TRP A 208 -29.173 -25.183 -26.598 1.00 0.00 C -ATOM 3279 CZ3 TRP A 208 -30.230 -25.489 -24.458 1.00 0.00 C -ATOM 3280 CH2 TRP A 208 -29.803 -24.666 -25.504 1.00 0.00 C -ATOM 3281 H TRP A 208 -27.601 -31.958 -26.469 1.00 0.00 H -ATOM 3282 HA TRP A 208 -27.413 -30.104 -24.151 1.00 0.00 H -ATOM 3283 HB2 TRP A 208 -29.788 -30.590 -25.773 1.00 0.00 H -ATOM 3284 HB3 TRP A 208 -29.814 -29.715 -24.394 1.00 0.00 H -ATOM 3285 HD1 TRP A 208 -28.054 -29.424 -27.702 1.00 0.00 H -ATOM 3286 HE1 TRP A 208 -27.994 -27.017 -28.449 1.00 0.00 H -ATOM 3287 HE3 TRP A 208 -30.325 -27.428 -23.730 1.00 0.00 H -ATOM 3288 HZ2 TRP A 208 -28.855 -24.607 -27.358 1.00 0.00 H -ATOM 3289 HZ3 TRP A 208 -30.694 -25.087 -23.672 1.00 0.00 H -ATOM 3290 HH2 TRP A 208 -29.968 -23.681 -25.439 1.00 0.00 H -ATOM 3291 N TYR A 209 -28.525 -31.572 -22.487 1.00 0.00 N -ATOM 3292 CA TYR A 209 -29.273 -32.400 -21.536 1.00 0.00 C -ATOM 3293 C TYR A 209 -30.355 -31.526 -20.915 1.00 0.00 C -ATOM 3294 O TYR A 209 -30.175 -30.290 -20.808 1.00 0.00 O -ATOM 3295 CB TYR A 209 -28.390 -32.965 -20.430 1.00 0.00 C -ATOM 3296 CG TYR A 209 -27.172 -33.744 -20.909 1.00 0.00 C -ATOM 3297 CD1 TYR A 209 -27.234 -35.125 -21.130 1.00 0.00 C -ATOM 3298 CD2 TYR A 209 -25.959 -33.100 -21.119 1.00 0.00 C -ATOM 3299 CE1 TYR A 209 -26.107 -35.838 -21.552 1.00 0.00 C -ATOM 3300 CE2 TYR A 209 -24.839 -33.796 -21.555 1.00 0.00 C -ATOM 3301 CZ TYR A 209 -24.916 -35.159 -21.760 1.00 0.00 C -ATOM 3302 OH TYR A 209 -23.798 -35.823 -22.183 1.00 0.00 O -ATOM 3303 H TYR A 209 -27.976 -30.730 -22.197 1.00 0.00 H -ATOM 3304 HA TYR A 209 -29.714 -33.134 -22.040 1.00 0.00 H -ATOM 3305 HB2 TYR A 209 -28.064 -32.205 -19.864 1.00 0.00 H -ATOM 3306 HB3 TYR A 209 -28.943 -33.581 -19.866 1.00 0.00 H -ATOM 3307 HD1 TYR A 209 -28.093 -35.611 -20.985 1.00 0.00 H -ATOM 3308 HD2 TYR A 209 -25.890 -32.116 -20.954 1.00 0.00 H -ATOM 3309 HE1 TYR A 209 -26.164 -36.821 -21.701 1.00 0.00 H -ATOM 3310 HE2 TYR A 209 -23.980 -33.309 -21.719 1.00 0.00 H -ATOM 3311 HH TYR A 209 -24.017 -36.789 -22.320 1.00 0.00 H -ATOM 3312 N SER A 210 -31.442 -32.166 -20.471 1.00 0.00 N -ATOM 3313 CA SER A 210 -32.618 -31.456 -19.982 1.00 0.00 C -ATOM 3314 C SER A 210 -33.354 -32.237 -18.898 1.00 0.00 C -ATOM 3315 O SER A 210 -33.461 -33.456 -18.974 1.00 0.00 O -ATOM 3316 CB SER A 210 -33.570 -31.185 -21.140 1.00 0.00 C -ATOM 3317 OG SER A 210 -34.058 -32.415 -21.654 1.00 0.00 O -ATOM 3318 H SER A 210 -31.373 -33.205 -20.506 1.00 0.00 H -ATOM 3319 HA SER A 210 -32.310 -30.582 -19.577 1.00 0.00 H -ATOM 3320 HB2 SER A 210 -34.334 -30.647 -20.812 1.00 0.00 H -ATOM 3321 HB3 SER A 210 -33.080 -30.708 -21.857 1.00 0.00 H -ATOM 3322 HG SER A 210 -33.303 -33.064 -21.735 1.00 0.00 H -ATOM 3323 N VAL A 211 -33.849 -31.536 -17.883 1.00 0.00 N -ATOM 3324 CA VAL A 211 -34.724 -32.139 -16.885 1.00 0.00 C -ATOM 3325 C VAL A 211 -36.119 -31.503 -16.976 1.00 0.00 C -ATOM 3326 O VAL A 211 -36.244 -30.261 -16.981 1.00 0.00 O -ATOM 3327 CB VAL A 211 -34.168 -31.992 -15.456 1.00 0.00 C -ATOM 3328 CG1 VAL A 211 -35.162 -32.513 -14.427 1.00 0.00 C -ATOM 3329 CG2 VAL A 211 -32.865 -32.751 -15.312 1.00 0.00 C -ATOM 3330 H VAL A 211 -33.562 -30.536 -17.864 1.00 0.00 H -ATOM 3331 HA VAL A 211 -34.819 -33.112 -17.094 1.00 0.00 H -ATOM 3332 HB VAL A 211 -34.046 -31.019 -15.277 1.00 0.00 H -ATOM 3333 HG11 VAL A 211 -34.678 -33.055 -13.741 1.00 0.00 H -ATOM 3334 HG12 VAL A 211 -35.617 -31.742 -13.982 1.00 0.00 H -ATOM 3335 HG13 VAL A 211 -35.845 -33.084 -14.882 1.00 0.00 H -ATOM 3336 HG21 VAL A 211 -32.796 -33.436 -16.039 1.00 0.00 H -ATOM 3337 HG22 VAL A 211 -32.097 -32.112 -15.382 1.00 0.00 H -ATOM 3338 HG23 VAL A 211 -32.841 -33.206 -14.421 1.00 0.00 H -ATOM 3339 N PRO A 212 -37.173 -32.340 -17.091 1.00 0.00 N -ATOM 3340 CA PRO A 212 -38.539 -31.803 -17.200 1.00 0.00 C -ATOM 3341 C PRO A 212 -38.864 -30.865 -16.043 1.00 0.00 C -ATOM 3342 O PRO A 212 -38.490 -31.150 -14.898 1.00 0.00 O -ATOM 3343 CB PRO A 212 -39.425 -33.058 -17.155 1.00 0.00 C -ATOM 3344 CG PRO A 212 -38.511 -34.162 -17.658 1.00 0.00 C -ATOM 3345 CD PRO A 212 -37.145 -33.812 -17.143 1.00 0.00 C -ATOM 3346 HA PRO A 212 -38.666 -31.338 -18.086 1.00 0.00 H -ATOM 3347 HB2 PRO A 212 -39.723 -33.250 -16.224 1.00 0.00 H -ATOM 3348 HB3 PRO A 212 -40.214 -32.959 -17.754 1.00 0.00 H -ATOM 3349 HG2 PRO A 212 -38.819 -35.047 -17.303 1.00 0.00 H -ATOM 3350 HG3 PRO A 212 -38.528 -34.187 -18.660 1.00 0.00 H -ATOM 3351 HD2 PRO A 212 -36.987 -34.192 -16.232 1.00 0.00 H -ATOM 3352 HD3 PRO A 212 -36.426 -34.127 -17.763 1.00 0.00 H -ATOM 3353 N PRO A 213 -39.543 -29.751 -16.334 1.00 0.00 N -ATOM 3354 CA PRO A 213 -39.931 -28.797 -15.285 1.00 0.00 C -ATOM 3355 C PRO A 213 -40.600 -29.485 -14.097 1.00 0.00 C -ATOM 3356 O PRO A 213 -40.391 -29.086 -12.960 1.00 0.00 O -ATOM 3357 CB PRO A 213 -40.907 -27.868 -16.007 1.00 0.00 C -ATOM 3358 CG PRO A 213 -40.412 -27.838 -17.401 1.00 0.00 C -ATOM 3359 CD PRO A 213 -39.852 -29.246 -17.682 1.00 0.00 C -ATOM 3360 HA PRO A 213 -39.130 -28.259 -14.981 1.00 0.00 H -ATOM 3361 HB2 PRO A 213 -41.840 -28.233 -15.959 1.00 0.00 H -ATOM 3362 HB3 PRO A 213 -40.893 -26.954 -15.594 1.00 0.00 H -ATOM 3363 HG2 PRO A 213 -41.152 -27.633 -18.049 1.00 0.00 H -ATOM 3364 HG3 PRO A 213 -39.684 -27.155 -17.517 1.00 0.00 H -ATOM 3365 HD2 PRO A 213 -40.537 -29.811 -18.129 1.00 0.00 H -ATOM 3366 HD3 PRO A 213 -39.031 -29.190 -18.242 1.00 0.00 H -ATOM 3367 N GLU A 214 -41.378 -30.536 -14.332 1.00 0.00 N -ATOM 3368 CA GLU A 214 -42.089 -31.134 -13.215 1.00 0.00 C -ATOM 3369 C GLU A 214 -41.152 -31.901 -12.263 1.00 0.00 C -ATOM 3370 O GLU A 214 -41.552 -32.243 -11.142 1.00 0.00 O -ATOM 3371 CB GLU A 214 -43.208 -32.033 -13.738 1.00 0.00 C -ATOM 3372 CG GLU A 214 -42.759 -33.162 -14.657 1.00 0.00 C -ATOM 3373 CD GLU A 214 -43.795 -33.480 -15.747 1.00 0.00 C -ATOM 3374 OE1 GLU A 214 -44.196 -32.541 -16.477 1.00 0.00 O -ATOM 3375 OE2 GLU A 214 -44.210 -34.661 -15.867 1.00 0.00 O -ATOM 3376 H GLU A 214 -41.425 -30.858 -15.296 1.00 0.00 H -ATOM 3377 HA GLU A 214 -42.571 -30.416 -12.689 1.00 0.00 H -ATOM 3378 HB2 GLU A 214 -43.652 -32.446 -12.957 1.00 0.00 H -ATOM 3379 HB3 GLU A 214 -43.836 -31.466 -14.250 1.00 0.00 H -ATOM 3380 HG2 GLU A 214 -41.937 -32.886 -15.112 1.00 0.00 H -ATOM 3381 HG3 GLU A 214 -42.644 -33.975 -14.122 1.00 0.00 H -ATOM 3382 N HIS A 215 -39.891 -32.106 -12.657 1.00 0.00 N -ATOM 3383 CA HIS A 215 -38.925 -32.716 -11.738 1.00 0.00 C -ATOM 3384 C HIS A 215 -37.739 -31.822 -11.364 1.00 0.00 C -ATOM 3385 O HIS A 215 -36.809 -32.265 -10.680 1.00 0.00 O -ATOM 3386 CB HIS A 215 -38.362 -34.005 -12.338 1.00 0.00 C -ATOM 3387 CG HIS A 215 -39.383 -35.070 -12.553 1.00 0.00 C -ATOM 3388 H HIS A 215 -39.671 -31.812 -13.613 1.00 0.00 H -ATOM 3389 HA HIS A 215 -39.418 -32.960 -10.878 1.00 0.00 H -ATOM 3390 HB2 HIS A 215 -37.933 -33.791 -13.225 1.00 0.00 H -ATOM 3391 HB3 HIS A 215 -37.650 -34.366 -11.723 1.00 0.00 H -ATOM 3392 ND1 HIS A 215 -39.858 -35.867 -11.533 1.00 0.00 N -ATOM 3393 CD2 HIS A 215 -39.993 -35.499 -13.683 1.00 0.00 C -ATOM 3394 CE1 HIS A 215 -40.734 -36.725 -12.024 1.00 0.00 C -ATOM 3395 NE2 HIS A 215 -40.831 -36.524 -13.326 1.00 0.00 N -ATOM 3396 HD1 HIS A 215 -39.582 -35.803 -10.575 1.00 0.00 H -ATOM 3397 HD2 HIS A 215 -39.858 -35.138 -14.602 1.00 0.00 H -ATOM 3398 HE1 HIS A 215 -41.236 -37.409 -11.502 1.00 0.00 H -ATOM 3399 N GLY A 216 -37.780 -30.560 -11.768 1.00 0.00 N -ATOM 3400 CA GLY A 216 -36.692 -29.655 -11.461 1.00 0.00 C -ATOM 3401 C GLY A 216 -36.364 -29.602 -9.987 1.00 0.00 C -ATOM 3402 O GLY A 216 -35.192 -29.531 -9.620 1.00 0.00 O -ATOM 3403 H GLY A 216 -38.624 -30.294 -12.299 1.00 0.00 H -ATOM 3404 HA2 GLY A 216 -35.862 -29.938 -11.979 1.00 0.00 H -ATOM 3405 HA3 GLY A 216 -36.931 -28.720 -11.785 1.00 0.00 H -ATOM 3406 N LYS A 217 -37.386 -29.643 -9.130 1.00 0.00 N -ATOM 3407 CA LYS A 217 -37.145 -29.615 -7.681 1.00 0.00 C -ATOM 3408 C LYS A 217 -36.329 -30.796 -7.192 1.00 0.00 C -ATOM 3409 O LYS A 217 -35.607 -30.666 -6.210 1.00 0.00 O -ATOM 3410 CB LYS A 217 -38.445 -29.557 -6.896 1.00 0.00 C -ATOM 3411 CG LYS A 217 -39.027 -28.134 -6.747 1.00 0.00 C -ATOM 3412 CD LYS A 217 -38.241 -27.263 -5.754 1.00 0.00 C -ATOM 3413 CE LYS A 217 -38.801 -25.838 -5.737 1.00 0.00 C -ATOM 3414 NZ LYS A 217 -37.989 -24.893 -4.902 1.00 0.00 N -ATOM 3415 H LYS A 217 -38.320 -29.694 -9.555 1.00 0.00 H -ATOM 3416 HA LYS A 217 -36.649 -28.757 -7.457 1.00 0.00 H -ATOM 3417 HB2 LYS A 217 -39.128 -30.114 -7.362 1.00 0.00 H -ATOM 3418 HB3 LYS A 217 -38.283 -29.914 -5.979 1.00 0.00 H -ATOM 3419 HG2 LYS A 217 -39.015 -27.688 -7.645 1.00 0.00 H -ATOM 3420 HG3 LYS A 217 -39.975 -28.207 -6.431 1.00 0.00 H -ATOM 3421 HD2 LYS A 217 -38.334 -27.650 -4.851 1.00 0.00 H -ATOM 3422 HD3 LYS A 217 -37.297 -27.228 -6.040 1.00 0.00 H -ATOM 3423 HE2 LYS A 217 -38.834 -25.493 -6.683 1.00 0.00 H -ATOM 3424 HE3 LYS A 217 -39.742 -25.865 -5.378 1.00 0.00 H -ATOM 3425 HZ1 LYS A 217 -37.020 -25.069 -5.061 1.00 0.00 H -ATOM 3426 HZ2 LYS A 217 -38.211 -23.956 -5.162 1.00 0.00 H -ATOM 3427 HZ3 LYS A 217 -38.207 -25.039 -3.939 1.00 0.00 H -ATOM 3428 N ARG A 218 -36.451 -31.951 -7.847 1.00 0.00 N -ATOM 3429 CA ARG A 218 -35.672 -33.104 -7.418 1.00 0.00 C -ATOM 3430 C ARG A 218 -34.196 -32.876 -7.687 1.00 0.00 C -ATOM 3431 O ARG A 218 -33.378 -33.248 -6.874 1.00 0.00 O -ATOM 3432 CB ARG A 218 -36.144 -34.386 -8.109 1.00 0.00 C -ATOM 3433 CG ARG A 218 -37.554 -34.819 -7.723 1.00 0.00 C -ATOM 3434 CD ARG A 218 -37.869 -36.064 -8.501 1.00 0.00 C -ATOM 3435 NE ARG A 218 -36.959 -37.111 -8.061 1.00 0.00 N -ATOM 3436 CZ ARG A 218 -37.027 -38.372 -8.438 1.00 0.00 C -ATOM 3437 NH1 ARG A 218 -37.971 -38.760 -9.290 1.00 0.00 N -ATOM 3438 NH2 ARG A 218 -36.131 -39.234 -7.975 1.00 0.00 N -ATOM 3439 H ARG A 218 -37.105 -31.950 -8.633 1.00 0.00 H -ATOM 3440 HA ARG A 218 -35.804 -33.236 -6.429 1.00 0.00 H -ATOM 3441 HB2 ARG A 218 -36.127 -34.235 -9.093 1.00 0.00 H -ATOM 3442 HB3 ARG A 218 -35.519 -35.121 -7.864 1.00 0.00 H -ATOM 3443 HG2 ARG A 218 -37.580 -35.025 -6.764 1.00 0.00 H -ATOM 3444 HG3 ARG A 218 -38.190 -34.115 -7.975 1.00 0.00 H -ATOM 3445 HD2 ARG A 218 -38.795 -36.332 -8.308 1.00 0.00 H -ATOM 3446 HD3 ARG A 218 -37.724 -35.884 -9.457 1.00 0.00 H -ATOM 3447 HE ARG A 218 -36.221 -36.849 -7.418 1.00 0.00 H -ATOM 3448 HH11 ARG A 218 -38.623 -38.112 -9.670 1.00 0.00 H -ATOM 3449 HH12 ARG A 218 -38.027 -39.731 -9.557 1.00 0.00 H -ATOM 3450 HH21 ARG A 218 -35.402 -38.927 -7.364 1.00 0.00 H -ATOM 3451 HH22 ARG A 218 -36.182 -40.200 -8.239 1.00 0.00 H -ATOM 3452 N LEU A 219 -33.879 -32.268 -8.837 1.00 0.00 N -ATOM 3453 CA LEU A 219 -32.506 -31.917 -9.211 1.00 0.00 C -ATOM 3454 C LEU A 219 -31.903 -30.934 -8.209 1.00 0.00 C -ATOM 3455 O LEU A 219 -30.708 -31.010 -7.914 1.00 0.00 O -ATOM 3456 CB LEU A 219 -32.448 -31.356 -10.649 1.00 0.00 C -ATOM 3457 CG LEU A 219 -31.049 -30.980 -11.253 1.00 0.00 C -ATOM 3458 CD1 LEU A 219 -30.165 -32.145 -11.726 1.00 0.00 C -ATOM 3459 CD2 LEU A 219 -31.166 -30.016 -12.420 1.00 0.00 C -ATOM 3460 H LEU A 219 -34.703 -32.064 -9.450 1.00 0.00 H -ATOM 3461 HA LEU A 219 -31.951 -32.755 -9.208 1.00 0.00 H -ATOM 3462 HB2 LEU A 219 -32.846 -32.040 -11.264 1.00 0.00 H -ATOM 3463 HB3 LEU A 219 -33.002 -30.523 -10.678 1.00 0.00 H -ATOM 3464 HG LEU A 219 -30.543 -30.442 -10.549 1.00 0.00 H -ATOM 3465 HD11 LEU A 219 -30.645 -32.650 -12.440 1.00 0.00 H -ATOM 3466 HD12 LEU A 219 -29.309 -31.780 -12.087 1.00 0.00 H -ATOM 3467 HD13 LEU A 219 -29.977 -32.747 -10.953 1.00 0.00 H -ATOM 3468 HD21 LEU A 219 -31.608 -29.171 -12.115 1.00 0.00 H -ATOM 3469 HD22 LEU A 219 -30.254 -29.804 -12.774 1.00 0.00 H -ATOM 3470 HD23 LEU A 219 -31.714 -30.433 -13.147 1.00 0.00 H -ATOM 3471 N GLU A 220 -32.724 -30.022 -7.681 1.00 0.00 N -ATOM 3472 CA GLU A 220 -32.244 -29.023 -6.722 1.00 0.00 C -ATOM 3473 C GLU A 220 -31.939 -29.649 -5.375 1.00 0.00 C -ATOM 3474 O GLU A 220 -30.977 -29.279 -4.710 1.00 0.00 O -ATOM 3475 CB GLU A 220 -33.266 -27.886 -6.517 1.00 0.00 C -ATOM 3476 CG GLU A 220 -33.368 -26.904 -7.674 1.00 0.00 C -ATOM 3477 CD GLU A 220 -34.415 -25.796 -7.432 1.00 0.00 C -ATOM 3478 OE1 GLU A 220 -34.864 -25.617 -6.281 1.00 0.00 O -ATOM 3479 OE2 GLU A 220 -34.783 -25.112 -8.410 1.00 0.00 O -ATOM 3480 H GLU A 220 -33.706 -30.082 -8.001 1.00 0.00 H -ATOM 3481 HA GLU A 220 -31.413 -28.582 -7.088 1.00 0.00 H -ATOM 3482 HB2 GLU A 220 -34.151 -28.304 -6.398 1.00 0.00 H -ATOM 3483 HB3 GLU A 220 -32.989 -27.382 -5.717 1.00 0.00 H -ATOM 3484 HG2 GLU A 220 -32.502 -26.458 -7.786 1.00 0.00 H -ATOM 3485 HG3 GLU A 220 -33.649 -27.391 -8.478 1.00 0.00 H -ATOM 3486 N ARG A 221 -32.789 -30.570 -4.945 1.00 0.00 N -ATOM 3487 CA ARG A 221 -32.564 -31.261 -3.679 1.00 0.00 C -ATOM 3488 C ARG A 221 -31.282 -32.105 -3.749 1.00 0.00 C -ATOM 3489 O ARG A 221 -30.557 -32.240 -2.759 1.00 0.00 O -ATOM 3490 CB ARG A 221 -33.798 -32.089 -3.302 1.00 0.00 C -ATOM 3491 CG ARG A 221 -35.055 -31.204 -3.227 1.00 0.00 C -ATOM 3492 CD ARG A 221 -36.168 -31.794 -2.373 1.00 0.00 C -ATOM 3493 NE ARG A 221 -37.442 -31.894 -3.086 1.00 0.00 N -ATOM 3494 CZ ARG A 221 -37.859 -33.007 -3.671 1.00 0.00 C -ATOM 3495 NH1 ARG A 221 -37.093 -34.088 -3.617 1.00 0.00 N -ATOM 3496 NH2 ARG A 221 -39.034 -33.045 -4.293 1.00 0.00 N -ATOM 3497 H ARG A 221 -33.597 -30.751 -5.562 1.00 0.00 H -ATOM 3498 HA ARG A 221 -32.455 -30.581 -2.949 1.00 0.00 H -ATOM 3499 HB2 ARG A 221 -33.947 -32.766 -3.996 1.00 0.00 H -ATOM 3500 HB3 ARG A 221 -33.654 -32.483 -2.416 1.00 0.00 H -ATOM 3501 HG2 ARG A 221 -34.802 -30.313 -2.842 1.00 0.00 H -ATOM 3502 HG3 ARG A 221 -35.411 -31.067 -4.155 1.00 0.00 H -ATOM 3503 HD2 ARG A 221 -35.883 -32.707 -2.080 1.00 0.00 H -ATOM 3504 HD3 ARG A 221 -36.285 -31.208 -1.571 1.00 0.00 H -ATOM 3505 HE ARG A 221 -38.022 -31.082 -3.132 1.00 0.00 H -ATOM 3506 HH11 ARG A 221 -36.225 -34.098 -3.135 1.00 0.00 H -ATOM 3507 HH12 ARG A 221 -37.403 -34.935 -4.082 1.00 0.00 H -ATOM 3508 HH21 ARG A 221 -39.611 -32.223 -4.296 1.00 0.00 H -ATOM 3509 HH22 ARG A 221 -39.338 -33.875 -4.747 1.00 0.00 H -ATOM 3510 N LEU A 222 -31.002 -32.651 -4.929 1.00 0.00 N -ATOM 3511 CA LEU A 222 -29.790 -33.417 -5.158 1.00 0.00 C -ATOM 3512 C LEU A 222 -28.572 -32.486 -5.160 1.00 0.00 C -ATOM 3513 O LEU A 222 -27.543 -32.751 -4.534 1.00 0.00 O -ATOM 3514 CB LEU A 222 -29.906 -34.162 -6.487 1.00 0.00 C -ATOM 3515 CG LEU A 222 -28.776 -35.128 -6.839 1.00 0.00 C -ATOM 3516 CD1 LEU A 222 -28.760 -36.264 -5.847 1.00 0.00 C -ATOM 3517 CD2 LEU A 222 -28.931 -35.640 -8.273 1.00 0.00 C -ATOM 3518 H LEU A 222 -31.722 -32.481 -5.664 1.00 0.00 H -ATOM 3519 HA LEU A 222 -29.676 -34.078 -4.413 1.00 0.00 H -ATOM 3520 HB2 LEU A 222 -30.754 -34.692 -6.467 1.00 0.00 H -ATOM 3521 HB3 LEU A 222 -29.954 -33.481 -7.216 1.00 0.00 H -ATOM 3522 HG LEU A 222 -27.910 -34.637 -6.804 1.00 0.00 H -ATOM 3523 HD11 LEU A 222 -29.635 -36.753 -5.875 1.00 0.00 H -ATOM 3524 HD12 LEU A 222 -28.020 -36.903 -6.072 1.00 0.00 H -ATOM 3525 HD13 LEU A 222 -28.614 -35.907 -4.922 1.00 0.00 H -ATOM 3526 HD21 LEU A 222 -28.905 -34.866 -8.905 1.00 0.00 H -ATOM 3527 HD22 LEU A 222 -28.183 -36.269 -8.482 1.00 0.00 H -ATOM 3528 HD23 LEU A 222 -29.805 -36.116 -8.361 1.00 0.00 H -ATOM 3529 N ALA A 223 -28.710 -31.366 -5.856 1.00 0.00 N -ATOM 3530 CA ALA A 223 -27.629 -30.406 -5.934 1.00 0.00 C -ATOM 3531 C ALA A 223 -27.267 -29.841 -4.551 1.00 0.00 C -ATOM 3532 O ALA A 223 -26.087 -29.644 -4.262 1.00 0.00 O -ATOM 3533 CB ALA A 223 -28.001 -29.294 -6.897 1.00 0.00 C -ATOM 3534 H ALA A 223 -29.626 -31.246 -6.320 1.00 0.00 H -ATOM 3535 HA ALA A 223 -26.808 -30.859 -6.311 1.00 0.00 H -ATOM 3536 HB1 ALA A 223 -27.224 -28.674 -7.011 1.00 0.00 H -ATOM 3537 HB2 ALA A 223 -28.245 -29.685 -7.785 1.00 0.00 H -ATOM 3538 HB3 ALA A 223 -28.781 -28.783 -6.535 1.00 0.00 H -ATOM 3539 N LYS A 224 -28.257 -29.614 -3.680 1.00 0.00 N -ATOM 3540 CA LYS A 224 -27.960 -29.076 -2.341 1.00 0.00 C -ATOM 3541 C LYS A 224 -27.338 -30.095 -1.390 1.00 0.00 C -ATOM 3542 O LYS A 224 -26.708 -29.726 -0.391 1.00 0.00 O -ATOM 3543 CB LYS A 224 -29.207 -28.484 -1.678 1.00 0.00 C -ATOM 3544 CG LYS A 224 -29.808 -27.283 -2.406 1.00 0.00 C -ATOM 3545 CD LYS A 224 -31.063 -26.721 -1.709 1.00 0.00 C -ATOM 3546 CE LYS A 224 -32.376 -27.230 -2.312 1.00 0.00 C -ATOM 3547 NZ LYS A 224 -33.400 -26.129 -2.514 1.00 0.00 N -ATOM 3548 H LYS A 224 -29.200 -29.838 -4.012 1.00 0.00 H -ATOM 3549 HA LYS A 224 -27.316 -28.295 -2.447 1.00 0.00 H -ATOM 3550 HB2 LYS A 224 -29.904 -29.199 -1.629 1.00 0.00 H -ATOM 3551 HB3 LYS A 224 -28.961 -28.196 -0.752 1.00 0.00 H -ATOM 3552 HG2 LYS A 224 -29.121 -26.552 -2.456 1.00 0.00 H -ATOM 3553 HG3 LYS A 224 -30.060 -27.556 -3.338 1.00 0.00 H -ATOM 3554 HD2 LYS A 224 -31.033 -26.985 -0.745 1.00 0.00 H -ATOM 3555 HD3 LYS A 224 -31.046 -25.724 -1.783 1.00 0.00 H -ATOM 3556 HE2 LYS A 224 -32.184 -27.654 -3.201 1.00 0.00 H -ATOM 3557 HE3 LYS A 224 -32.770 -27.923 -1.701 1.00 0.00 H -ATOM 3558 HZ1 LYS A 224 -33.001 -25.267 -2.219 1.00 0.00 H -ATOM 3559 HZ2 LYS A 224 -33.636 -26.089 -3.480 1.00 0.00 H -ATOM 3560 HZ3 LYS A 224 -34.205 -26.341 -1.970 1.00 0.00 H -ATOM 3561 N GLY A 225 -27.495 -31.373 -1.706 1.00 0.00 N -ATOM 3562 CA GLY A 225 -26.835 -32.418 -0.953 1.00 0.00 C -ATOM 3563 C GLY A 225 -25.387 -32.552 -1.386 1.00 0.00 C -ATOM 3564 O GLY A 225 -24.503 -32.822 -0.583 1.00 0.00 O -ATOM 3565 H GLY A 225 -28.116 -31.549 -2.518 1.00 0.00 H -ATOM 3566 HA2 GLY A 225 -26.870 -32.202 0.030 1.00 0.00 H -ATOM 3567 HA3 GLY A 225 -27.309 -33.294 -1.101 1.00 0.00 H -ATOM 3568 N PHE A 226 -25.128 -32.370 -2.670 1.00 0.00 N -ATOM 3569 CA PHE A 226 -23.766 -32.514 -3.155 1.00 0.00 C -ATOM 3570 C PHE A 226 -22.907 -31.293 -2.868 1.00 0.00 C -ATOM 3571 O PHE A 226 -21.714 -31.427 -2.659 1.00 0.00 O -ATOM 3572 CB PHE A 226 -23.768 -32.776 -4.644 1.00 0.00 C -ATOM 3573 CG PHE A 226 -23.997 -34.198 -4.989 1.00 0.00 C -ATOM 3574 CD1 PHE A 226 -23.340 -35.197 -4.283 1.00 0.00 C -ATOM 3575 CD2 PHE A 226 -24.861 -34.548 -6.012 1.00 0.00 C -ATOM 3576 CE1 PHE A 226 -23.524 -36.523 -4.601 1.00 0.00 C -ATOM 3577 CE2 PHE A 226 -25.059 -35.876 -6.339 1.00 0.00 C -ATOM 3578 CZ PHE A 226 -24.391 -36.866 -5.628 1.00 0.00 C -ATOM 3579 H PHE A 226 -25.932 -32.131 -3.261 1.00 0.00 H -ATOM 3580 HA PHE A 226 -23.352 -33.288 -2.648 1.00 0.00 H -ATOM 3581 HB2 PHE A 226 -24.494 -32.237 -5.048 1.00 0.00 H -ATOM 3582 HB3 PHE A 226 -22.884 -32.507 -5.002 1.00 0.00 H -ATOM 3583 HD1 PHE A 226 -22.727 -34.949 -3.534 1.00 0.00 H -ATOM 3584 HD2 PHE A 226 -25.346 -33.834 -6.517 1.00 0.00 H -ATOM 3585 HE1 PHE A 226 -23.031 -37.237 -4.092 1.00 0.00 H -ATOM 3586 HE2 PHE A 226 -25.686 -36.124 -7.093 1.00 0.00 H -ATOM 3587 HZ PHE A 226 -24.535 -37.831 -5.856 1.00 0.00 H -ATOM 3588 N PHE A 227 -23.520 -30.115 -2.840 1.00 0.00 N -ATOM 3589 CA PHE A 227 -22.791 -28.878 -2.566 1.00 0.00 C -ATOM 3590 C PHE A 227 -23.354 -28.101 -1.376 1.00 0.00 C -ATOM 3591 O PHE A 227 -23.909 -27.019 -1.564 1.00 0.00 O -ATOM 3592 CB PHE A 227 -22.795 -27.992 -3.811 1.00 0.00 C -ATOM 3593 CG PHE A 227 -22.113 -28.614 -5.004 1.00 0.00 C -ATOM 3594 CD1 PHE A 227 -20.741 -28.492 -5.176 1.00 0.00 C -ATOM 3595 CD2 PHE A 227 -22.837 -29.319 -5.951 1.00 0.00 C -ATOM 3596 CE1 PHE A 227 -20.099 -29.067 -6.283 1.00 0.00 C -ATOM 3597 CE2 PHE A 227 -22.201 -29.892 -7.059 1.00 0.00 C -ATOM 3598 CZ PHE A 227 -20.825 -29.761 -7.216 1.00 0.00 C -ATOM 3599 H PHE A 227 -24.540 -30.147 -3.026 1.00 0.00 H -ATOM 3600 HA PHE A 227 -21.845 -29.143 -2.318 1.00 0.00 H -ATOM 3601 HB2 PHE A 227 -23.736 -27.816 -4.057 1.00 0.00 H -ATOM 3602 HB3 PHE A 227 -22.317 -27.155 -3.591 1.00 0.00 H -ATOM 3603 HD1 PHE A 227 -20.195 -27.993 -4.510 1.00 0.00 H -ATOM 3604 HD2 PHE A 227 -23.825 -29.425 -5.848 1.00 0.00 H -ATOM 3605 HE1 PHE A 227 -19.100 -28.957 -6.374 1.00 0.00 H -ATOM 3606 HE2 PHE A 227 -22.750 -30.398 -7.740 1.00 0.00 H -ATOM 3607 HZ PHE A 227 -20.373 -30.173 -8.007 1.00 0.00 H -ATOM 3608 N PRO A 228 -23.225 -28.655 -0.149 1.00 0.00 N -ATOM 3609 CA PRO A 228 -23.831 -28.078 1.063 1.00 0.00 C -ATOM 3610 C PRO A 228 -23.299 -26.707 1.488 1.00 0.00 C -ATOM 3611 O PRO A 228 -24.053 -25.918 2.089 1.00 0.00 O -ATOM 3612 CB PRO A 228 -23.535 -29.136 2.142 1.00 0.00 C -ATOM 3613 CG PRO A 228 -22.423 -29.935 1.622 1.00 0.00 C -ATOM 3614 CD PRO A 228 -22.589 -29.955 0.134 1.00 0.00 C -ATOM 3615 HA PRO A 228 -24.853 -28.045 0.962 1.00 0.00 H -ATOM 3616 HB2 PRO A 228 -23.295 -28.681 3.012 1.00 0.00 H -ATOM 3617 HB3 PRO A 228 -24.357 -29.699 2.306 1.00 0.00 H -ATOM 3618 HG2 PRO A 228 -21.532 -29.528 1.874 1.00 0.00 H -ATOM 3619 HG3 PRO A 228 -22.445 -30.876 1.994 1.00 0.00 H -ATOM 3620 HD2 PRO A 228 -21.709 -30.022 -0.335 1.00 0.00 H -ATOM 3621 HD3 PRO A 228 -23.181 -30.705 -0.162 1.00 0.00 H -ATOM 3622 N GLY A 229 -22.023 -26.435 1.242 1.00 0.00 N -ATOM 3623 CA GLY A 229 -21.498 -25.122 1.561 1.00 0.00 C -ATOM 3624 C GLY A 229 -22.103 -24.075 0.648 1.00 0.00 C -ATOM 3625 O GLY A 229 -22.493 -22.992 1.094 1.00 0.00 O -ATOM 3626 H GLY A 229 -21.476 -27.198 0.829 1.00 0.00 H -ATOM 3627 HA2 GLY A 229 -21.713 -24.895 2.518 1.00 0.00 H -ATOM 3628 HA3 GLY A 229 -20.498 -25.122 1.452 1.00 0.00 H -ATOM 3629 N SER A 230 -22.191 -24.406 -0.639 1.00 0.00 N -ATOM 3630 CA SER A 230 -22.804 -23.526 -1.633 1.00 0.00 C -ATOM 3631 C SER A 230 -24.300 -23.327 -1.396 1.00 0.00 C -ATOM 3632 O SER A 230 -24.829 -22.221 -1.587 1.00 0.00 O -ATOM 3633 CB SER A 230 -22.565 -24.072 -3.034 1.00 0.00 C -ATOM 3634 OG SER A 230 -21.241 -23.811 -3.458 1.00 0.00 O -ATOM 3635 H SER A 230 -21.789 -25.338 -0.874 1.00 0.00 H -ATOM 3636 HA SER A 230 -22.358 -22.620 -1.565 1.00 0.00 H -ATOM 3637 HB2 SER A 230 -22.715 -25.056 -3.028 1.00 0.00 H -ATOM 3638 HB3 SER A 230 -23.199 -23.633 -3.664 1.00 0.00 H -ATOM 3639 HG SER A 230 -20.720 -23.416 -2.702 1.00 0.00 H -ATOM 3640 N ALA A 231 -24.982 -24.403 -1.002 1.00 0.00 N -ATOM 3641 CA ALA A 231 -26.410 -24.332 -0.701 1.00 0.00 C -ATOM 3642 C ALA A 231 -26.641 -23.357 0.437 1.00 0.00 C -ATOM 3643 O ALA A 231 -27.524 -22.504 0.369 1.00 0.00 O -ATOM 3644 CB ALA A 231 -26.973 -25.715 -0.342 1.00 0.00 C -ATOM 3645 H ALA A 231 -24.423 -25.272 -0.930 1.00 0.00 H -ATOM 3646 HA ALA A 231 -26.894 -24.002 -1.514 1.00 0.00 H -ATOM 3647 HB1 ALA A 231 -26.558 -26.401 -0.935 1.00 0.00 H -ATOM 3648 HB2 ALA A 231 -26.759 -25.918 0.611 1.00 0.00 H -ATOM 3649 HB3 ALA A 231 -27.962 -25.710 -0.472 1.00 0.00 H -ATOM 3650 N GLN A 232 -25.820 -23.493 1.475 1.00 0.00 N -ATOM 3651 CA GLN A 232 -25.905 -22.669 2.675 1.00 0.00 C -ATOM 3652 C GLN A 232 -25.637 -21.175 2.417 1.00 0.00 C -ATOM 3653 O GLN A 232 -26.117 -20.335 3.150 1.00 0.00 O -ATOM 3654 CB GLN A 232 -24.918 -23.191 3.728 1.00 0.00 C -ATOM 3655 CG GLN A 232 -25.220 -22.772 5.164 1.00 0.00 C -ATOM 3656 CD GLN A 232 -26.459 -23.456 5.732 1.00 0.00 C -ATOM 3657 H GLN A 232 -25.102 -24.249 1.355 1.00 0.00 H -ATOM 3658 HA GLN A 232 -26.848 -22.746 3.043 1.00 0.00 H -ATOM 3659 HB2 GLN A 232 -24.914 -24.196 3.693 1.00 0.00 H -ATOM 3660 HB3 GLN A 232 -23.997 -22.859 3.496 1.00 0.00 H -ATOM 3661 HG2 GLN A 232 -24.437 -23.009 5.738 1.00 0.00 H -ATOM 3662 HG3 GLN A 232 -25.366 -21.784 5.185 1.00 0.00 H -ATOM 3663 OE1 GLN A 232 -26.949 -24.454 5.184 1.00 0.00 O -ATOM 3664 NE2 GLN A 232 -26.972 -22.921 6.838 1.00 0.00 N -ATOM 3665 HE21 GLN A 232 -27.804 -23.314 7.265 1.00 0.00 H -ATOM 3666 HE22 GLN A 232 -26.514 -22.111 7.248 1.00 0.00 H -ATOM 3667 N SER A 233 -24.884 -20.850 1.373 1.00 0.00 N -ATOM 3668 CA SER A 233 -24.394 -19.489 1.188 1.00 0.00 C -ATOM 3669 C SER A 233 -25.188 -18.716 0.139 1.00 0.00 C -ATOM 3670 O SER A 233 -24.928 -17.543 -0.137 1.00 0.00 O -ATOM 3671 CB SER A 233 -22.927 -19.531 0.778 1.00 0.00 C -ATOM 3672 OG SER A 233 -22.151 -20.186 1.763 1.00 0.00 O -ATOM 3673 H SER A 233 -24.681 -21.627 0.719 1.00 0.00 H -ATOM 3674 HA SER A 233 -24.489 -18.999 2.070 1.00 0.00 H -ATOM 3675 HB2 SER A 233 -22.846 -20.026 -0.081 1.00 0.00 H -ATOM 3676 HB3 SER A 233 -22.595 -18.599 0.671 1.00 0.00 H -ATOM 3677 HG SER A 233 -22.209 -21.175 1.631 1.00 0.00 H -ATOM 3678 N CYS A 234 -26.165 -19.387 -0.440 1.00 0.00 N -ATOM 3679 CA CYS A 234 -27.003 -18.785 -1.444 1.00 0.00 C -ATOM 3680 C CYS A 234 -28.276 -19.606 -1.575 1.00 0.00 C -ATOM 3681 O CYS A 234 -28.227 -20.839 -1.632 1.00 0.00 O -ATOM 3682 CB CYS A 234 -26.265 -18.690 -2.784 1.00 0.00 C -ATOM 3683 SG CYS A 234 -27.227 -17.832 -4.068 1.00 0.00 S -ATOM 3684 H CYS A 234 -26.272 -20.371 -0.111 1.00 0.00 H -ATOM 3685 HA CYS A 234 -27.258 -17.865 -1.144 1.00 0.00 H -ATOM 3686 HB2 CYS A 234 -25.423 -18.187 -2.642 1.00 0.00 H -ATOM 3687 HB3 CYS A 234 -26.078 -19.610 -3.102 1.00 0.00 H -ATOM 3688 HG CYS A 234 -26.604 -17.485 -4.766 1.00 0.00 H -ATOM 3689 N GLU A 235 -29.408 -18.909 -1.616 1.00 0.00 N -ATOM 3690 CA GLU A 235 -30.730 -19.531 -1.696 1.00 0.00 C -ATOM 3691 C GLU A 235 -30.935 -20.245 -3.028 1.00 0.00 C -ATOM 3692 O GLU A 235 -31.776 -21.126 -3.143 1.00 0.00 O -ATOM 3693 CB GLU A 235 -31.819 -18.474 -1.476 1.00 0.00 C -ATOM 3694 CG GLU A 235 -31.843 -17.723 -0.156 1.00 0.00 C -ATOM 3695 CD GLU A 235 -32.920 -16.702 0.016 1.00 0.00 C -ATOM 3696 OE1 GLU A 235 -33.763 -16.450 -0.836 1.00 0.00 O -ATOM 3697 OE2 GLU A 235 -32.859 -16.124 1.120 1.00 0.00 O -ATOM 3698 H GLU A 235 -29.273 -17.870 -1.586 1.00 0.00 H -ATOM 3699 HA GLU A 235 -30.837 -20.192 -0.941 1.00 0.00 H -ATOM 3700 HB2 GLU A 235 -31.723 -17.793 -2.206 1.00 0.00 H -ATOM 3701 HB3 GLU A 235 -32.704 -18.934 -1.574 1.00 0.00 H -ATOM 3702 HG2 GLU A 235 -31.943 -18.400 0.576 1.00 0.00 H -ATOM 3703 HG3 GLU A 235 -30.961 -17.257 -0.055 1.00 0.00 H -ATOM 3704 N ALA A 236 -30.151 -19.872 -4.037 1.00 0.00 N -ATOM 3705 CA ALA A 236 -30.244 -20.526 -5.333 1.00 0.00 C -ATOM 3706 C ALA A 236 -28.884 -20.665 -6.016 1.00 0.00 C -ATOM 3707 O ALA A 236 -28.693 -20.122 -7.101 1.00 0.00 O -ATOM 3708 CB ALA A 236 -31.201 -19.746 -6.233 1.00 0.00 C -ATOM 3709 H ALA A 236 -29.495 -19.104 -3.823 1.00 0.00 H -ATOM 3710 HA ALA A 236 -30.632 -21.454 -5.204 1.00 0.00 H -ATOM 3711 HB1 ALA A 236 -31.164 -18.777 -5.995 1.00 0.00 H -ATOM 3712 HB2 ALA A 236 -30.931 -19.867 -7.187 1.00 0.00 H -ATOM 3713 HB3 ALA A 236 -32.131 -20.087 -6.102 1.00 0.00 H -ATOM 3714 N PHE A 237 -27.969 -21.459 -5.460 1.00 0.00 N -ATOM 3715 CA PHE A 237 -26.579 -21.422 -5.960 1.00 0.00 C -ATOM 3716 C PHE A 237 -26.428 -21.878 -7.410 1.00 0.00 C -ATOM 3717 O PHE A 237 -25.433 -21.538 -8.072 1.00 0.00 O -ATOM 3718 CB PHE A 237 -25.639 -22.245 -5.057 1.00 0.00 C -ATOM 3719 CG PHE A 237 -25.793 -23.743 -5.189 1.00 0.00 C -ATOM 3720 CD1 PHE A 237 -26.875 -24.403 -4.617 1.00 0.00 C -ATOM 3721 CD2 PHE A 237 -24.835 -24.489 -5.840 1.00 0.00 C -ATOM 3722 CE1 PHE A 237 -27.012 -25.780 -4.731 1.00 0.00 C -ATOM 3723 CE2 PHE A 237 -24.960 -25.873 -5.959 1.00 0.00 C -ATOM 3724 CZ PHE A 237 -26.065 -26.520 -5.408 1.00 0.00 C -ATOM 3725 H PHE A 237 -28.290 -22.060 -4.704 1.00 0.00 H -ATOM 3726 HA PHE A 237 -26.288 -20.450 -5.925 1.00 0.00 H -ATOM 3727 HB2 PHE A 237 -24.709 -22.011 -5.301 1.00 0.00 H -ATOM 3728 HB3 PHE A 237 -25.835 -22.000 -4.118 1.00 0.00 H -ATOM 3729 HD1 PHE A 237 -27.564 -23.884 -4.119 1.00 0.00 H -ATOM 3730 HD2 PHE A 237 -24.033 -24.037 -6.238 1.00 0.00 H -ATOM 3731 HE1 PHE A 237 -27.812 -26.232 -4.311 1.00 0.00 H -ATOM 3732 HE2 PHE A 237 -24.248 -26.400 -6.443 1.00 0.00 H -ATOM 3733 HZ PHE A 237 -26.167 -27.506 -5.504 1.00 0.00 H -ATOM 3734 N LEU A 238 -27.408 -22.618 -7.924 1.00 0.00 N -ATOM 3735 CA LEU A 238 -27.355 -23.066 -9.317 1.00 0.00 C -ATOM 3736 C LEU A 238 -27.470 -21.927 -10.340 1.00 0.00 C -ATOM 3737 O LEU A 238 -27.001 -22.081 -11.470 1.00 0.00 O -ATOM 3738 CB LEU A 238 -28.446 -24.105 -9.612 1.00 0.00 C -ATOM 3739 CG LEU A 238 -28.330 -25.545 -9.081 1.00 0.00 C -ATOM 3740 CD1 LEU A 238 -29.433 -26.350 -9.690 1.00 0.00 C -ATOM 3741 CD2 LEU A 238 -26.968 -26.220 -9.340 1.00 0.00 C -ATOM 3742 H LEU A 238 -28.180 -22.840 -7.279 1.00 0.00 H -ATOM 3743 HA LEU A 238 -26.466 -23.536 -9.469 1.00 0.00 H -ATOM 3744 HB2 LEU A 238 -29.323 -23.733 -9.258 1.00 0.00 H -ATOM 3745 HB3 LEU A 238 -28.537 -24.172 -10.621 1.00 0.00 H -ATOM 3746 HG LEU A 238 -28.421 -25.524 -8.095 1.00 0.00 H -ATOM 3747 HD11 LEU A 238 -29.353 -26.348 -10.692 1.00 0.00 H -ATOM 3748 HD12 LEU A 238 -29.390 -27.300 -9.366 1.00 0.00 H -ATOM 3749 HD13 LEU A 238 -30.326 -25.964 -9.438 1.00 0.00 H -ATOM 3750 HD21 LEU A 238 -26.252 -25.686 -8.897 1.00 0.00 H -ATOM 3751 HD22 LEU A 238 -26.987 -27.143 -8.963 1.00 0.00 H -ATOM 3752 HD23 LEU A 238 -26.806 -26.257 -10.323 1.00 0.00 H -ATOM 3753 N ARG A 239 -28.100 -20.802 -9.972 1.00 0.00 N -ATOM 3754 CA ARG A 239 -28.108 -19.621 -10.850 1.00 0.00 C -ATOM 3755 C ARG A 239 -26.692 -19.078 -11.154 1.00 0.00 C -ATOM 3756 O ARG A 239 -26.525 -18.226 -12.026 1.00 0.00 O -ATOM 3757 CB ARG A 239 -28.967 -18.501 -10.246 1.00 0.00 C -ATOM 3758 CG ARG A 239 -30.413 -18.887 -10.080 1.00 0.00 C -ATOM 3759 CD ARG A 239 -31.315 -17.797 -10.582 1.00 0.00 C -ATOM 3760 NE ARG A 239 -32.706 -18.123 -10.308 1.00 0.00 N -ATOM 3761 CZ ARG A 239 -33.586 -18.508 -11.223 1.00 0.00 C -ATOM 3762 NH1 ARG A 239 -33.232 -18.586 -12.498 1.00 0.00 N -ATOM 3763 NH2 ARG A 239 -34.829 -18.785 -10.856 1.00 0.00 N -ATOM 3764 H ARG A 239 -28.561 -20.837 -9.054 1.00 0.00 H -ATOM 3765 HA ARG A 239 -28.544 -19.873 -11.729 1.00 0.00 H -ATOM 3766 HB2 ARG A 239 -28.594 -18.277 -9.353 1.00 0.00 H -ATOM 3767 HB3 ARG A 239 -28.916 -17.716 -10.852 1.00 0.00 H -ATOM 3768 HG2 ARG A 239 -30.600 -19.717 -10.600 1.00 0.00 H -ATOM 3769 HG3 ARG A 239 -30.609 -19.039 -9.114 1.00 0.00 H -ATOM 3770 HD2 ARG A 239 -31.079 -16.952 -10.118 1.00 0.00 H -ATOM 3771 HD3 ARG A 239 -31.186 -17.707 -11.562 1.00 0.00 H -ATOM 3772 HE ARG A 239 -33.027 -18.051 -9.351 1.00 0.00 H -ATOM 3773 HH11 ARG A 239 -32.302 -18.379 -12.790 1.00 0.00 H -ATOM 3774 HH12 ARG A 239 -33.914 -18.861 -13.187 1.00 0.00 H -ATOM 3775 HH21 ARG A 239 -35.095 -18.723 -9.892 1.00 0.00 H -ATOM 3776 HH22 ARG A 239 -35.506 -19.058 -11.541 1.00 0.00 H -ATOM 3777 N HIS A 240 -25.683 -19.519 -10.409 1.00 0.00 N -ATOM 3778 CA HIS A 240 -24.308 -19.114 -10.725 1.00 0.00 C -ATOM 3779 C HIS A 240 -23.801 -19.782 -11.995 1.00 0.00 C -ATOM 3780 O HIS A 240 -22.772 -19.376 -12.536 1.00 0.00 O -ATOM 3781 CB HIS A 240 -23.381 -19.418 -9.565 1.00 0.00 C -ATOM 3782 CG HIS A 240 -23.817 -18.791 -8.282 1.00 0.00 C -ATOM 3783 ND1 HIS A 240 -24.740 -17.772 -8.223 1.00 0.00 N -ATOM 3784 CD2 HIS A 240 -23.450 -19.043 -7.007 1.00 0.00 C -ATOM 3785 CE1 HIS A 240 -24.923 -17.420 -6.961 1.00 0.00 C -ATOM 3786 NE2 HIS A 240 -24.152 -18.179 -6.204 1.00 0.00 N -ATOM 3787 H HIS A 240 -25.935 -20.137 -9.632 1.00 0.00 H -ATOM 3788 HA HIS A 240 -24.299 -18.115 -10.865 1.00 0.00 H -ATOM 3789 HB2 HIS A 240 -23.334 -20.414 -9.429 1.00 0.00 H -ATOM 3790 HB3 HIS A 240 -22.458 -19.082 -9.781 1.00 0.00 H -ATOM 3791 HD2 HIS A 240 -22.791 -19.726 -6.702 1.00 0.00 H -ATOM 3792 HE1 HIS A 240 -25.535 -16.705 -6.638 1.00 0.00 H -ATOM 3793 HE2 HIS A 240 -24.091 -18.133 -5.205 1.00 0.00 H -ATOM 3794 N LYS A 241 -24.509 -20.824 -12.446 1.00 0.00 N -ATOM 3795 CA LYS A 241 -24.199 -21.489 -13.709 1.00 0.00 C -ATOM 3796 C LYS A 241 -22.762 -22.026 -13.720 1.00 0.00 C -ATOM 3797 O LYS A 241 -22.085 -22.027 -14.759 1.00 0.00 O -ATOM 3798 CB LYS A 241 -24.468 -20.528 -14.881 1.00 0.00 C -ATOM 3799 CG LYS A 241 -25.996 -20.281 -15.122 1.00 0.00 C -ATOM 3800 CD LYS A 241 -26.324 -18.833 -15.504 1.00 0.00 C -ATOM 3801 CE LYS A 241 -27.847 -18.572 -15.541 1.00 0.00 C -ATOM 3802 NZ LYS A 241 -28.295 -17.322 -14.790 1.00 0.00 N -ATOM 3803 H LYS A 241 -25.291 -21.114 -11.823 1.00 0.00 H -ATOM 3804 HA LYS A 241 -24.830 -22.265 -13.834 1.00 0.00 H -ATOM 3805 HB2 LYS A 241 -24.056 -19.655 -14.678 1.00 0.00 H -ATOM 3806 HB3 LYS A 241 -24.098 -20.922 -15.707 1.00 0.00 H -ATOM 3807 HG2 LYS A 241 -26.295 -20.891 -15.859 1.00 0.00 H -ATOM 3808 HG3 LYS A 241 -26.484 -20.518 -14.280 1.00 0.00 H -ATOM 3809 HD2 LYS A 241 -25.922 -18.223 -14.831 1.00 0.00 H -ATOM 3810 HD3 LYS A 241 -25.957 -18.646 -16.408 1.00 0.00 H -ATOM 3811 HE2 LYS A 241 -28.136 -18.486 -16.504 1.00 0.00 H -ATOM 3812 HE3 LYS A 241 -28.321 -19.369 -15.143 1.00 0.00 H -ATOM 3813 HZ1 LYS A 241 -28.292 -17.524 -13.817 1.00 0.00 H -ATOM 3814 HZ2 LYS A 241 -27.658 -16.588 -14.996 1.00 0.00 H -ATOM 3815 HZ3 LYS A 241 -29.211 -17.085 -15.094 1.00 0.00 H -ATOM 3816 N MET A 242 -22.337 -22.508 -12.550 1.00 0.00 N -ATOM 3817 CA MET A 242 -21.006 -23.105 -12.323 1.00 0.00 C -ATOM 3818 C MET A 242 -21.042 -24.628 -12.078 1.00 0.00 C -ATOM 3819 O MET A 242 -19.999 -25.241 -11.884 1.00 0.00 O -ATOM 3820 CB MET A 242 -20.333 -22.470 -11.098 1.00 0.00 C -ATOM 3821 CG MET A 242 -20.109 -20.946 -11.152 1.00 0.00 C -ATOM 3822 SD MET A 242 -19.465 -20.276 -9.576 1.00 0.00 S -ATOM 3823 CE MET A 242 -17.890 -21.140 -9.439 1.00 0.00 C -ATOM 3824 H MET A 242 -23.049 -22.426 -11.775 1.00 0.00 H -ATOM 3825 HA MET A 242 -20.446 -22.941 -13.152 1.00 0.00 H -ATOM 3826 HB2 MET A 242 -20.893 -22.672 -10.274 1.00 0.00 H -ATOM 3827 HB3 MET A 242 -19.428 -22.911 -10.955 1.00 0.00 H -ATOM 3828 HG2 MET A 242 -19.465 -20.743 -11.916 1.00 0.00 H -ATOM 3829 HG3 MET A 242 -20.993 -20.499 -11.395 1.00 0.00 H -ATOM 3830 HE1 MET A 242 -17.392 -20.795 -8.644 1.00 0.00 H -ATOM 3831 HE2 MET A 242 -18.058 -22.119 -9.331 1.00 0.00 H -ATOM 3832 HE3 MET A 242 -17.353 -20.981 -10.267 1.00 0.00 H -ATOM 3833 N THR A 243 -22.226 -25.244 -12.062 1.00 0.00 N -ATOM 3834 CA THR A 243 -22.303 -26.644 -11.633 1.00 0.00 C -ATOM 3835 C THR A 243 -22.532 -27.630 -12.767 1.00 0.00 C -ATOM 3836 O THR A 243 -23.504 -27.537 -13.498 1.00 0.00 O -ATOM 3837 CB THR A 243 -23.414 -26.851 -10.610 1.00 0.00 C -ATOM 3838 OG1 THR A 243 -23.242 -25.918 -9.533 1.00 0.00 O -ATOM 3839 CG2 THR A 243 -23.370 -28.294 -10.068 1.00 0.00 C -ATOM 3840 H THR A 243 -23.026 -24.685 -12.358 1.00 0.00 H -ATOM 3841 HA THR A 243 -21.423 -26.881 -11.175 1.00 0.00 H -ATOM 3842 HB THR A 243 -24.315 -26.661 -11.049 1.00 0.00 H -ATOM 3843 HG21 THR A 243 -22.514 -28.726 -10.348 1.00 0.00 H -ATOM 3844 HG22 THR A 243 -23.426 -28.274 -9.071 1.00 0.00 H -ATOM 3845 HG23 THR A 243 -24.143 -28.809 -10.437 1.00 0.00 H -ATOM 3846 HG1 THR A 243 -23.592 -26.308 -8.675 1.00 0.00 H -ATOM 3847 N LEU A 244 -21.623 -28.578 -12.925 1.00 0.00 N -ATOM 3848 CA LEU A 244 -21.823 -29.613 -13.926 1.00 0.00 C -ATOM 3849 C LEU A 244 -22.048 -30.960 -13.223 1.00 0.00 C -ATOM 3850 O LEU A 244 -21.368 -31.290 -12.251 1.00 0.00 O -ATOM 3851 CB LEU A 244 -20.641 -29.694 -14.879 1.00 0.00 C -ATOM 3852 CG LEU A 244 -20.382 -28.521 -15.811 1.00 0.00 C -ATOM 3853 CD1 LEU A 244 -18.995 -28.733 -16.384 1.00 0.00 C -ATOM 3854 CD2 LEU A 244 -21.457 -28.413 -16.925 1.00 0.00 C -ATOM 3855 H LEU A 244 -20.804 -28.520 -12.308 1.00 0.00 H -ATOM 3856 HA LEU A 244 -22.642 -29.400 -14.457 1.00 0.00 H -ATOM 3857 HB2 LEU A 244 -19.809 -29.823 -14.325 1.00 0.00 H -ATOM 3858 HB3 LEU A 244 -20.767 -30.510 -15.455 1.00 0.00 H -ATOM 3859 HG LEU A 244 -20.404 -27.683 -15.296 1.00 0.00 H -ATOM 3860 HD11 LEU A 244 -18.965 -29.601 -16.883 1.00 0.00 H -ATOM 3861 HD12 LEU A 244 -18.770 -27.984 -17.010 1.00 0.00 H -ATOM 3862 HD13 LEU A 244 -18.323 -28.756 -15.642 1.00 0.00 H -ATOM 3863 HD21 LEU A 244 -22.348 -28.288 -16.498 1.00 0.00 H -ATOM 3864 HD22 LEU A 244 -21.240 -27.632 -17.504 1.00 0.00 H -ATOM 3865 HD23 LEU A 244 -21.447 -29.252 -17.461 1.00 0.00 H -ATOM 3866 N ILE A 245 -23.016 -31.723 -13.710 1.00 0.00 N -ATOM 3867 CA ILE A 245 -23.410 -32.989 -13.092 1.00 0.00 C -ATOM 3868 C ILE A 245 -23.633 -33.979 -14.233 1.00 0.00 C -ATOM 3869 O ILE A 245 -24.443 -33.735 -15.104 1.00 0.00 O -ATOM 3870 CB ILE A 245 -24.689 -32.839 -12.209 1.00 0.00 C -ATOM 3871 CG1 ILE A 245 -24.435 -31.867 -11.072 1.00 0.00 C -ATOM 3872 CG2 ILE A 245 -25.107 -34.178 -11.571 1.00 0.00 C -ATOM 3873 CD1 ILE A 245 -25.702 -31.361 -10.377 1.00 0.00 C -ATOM 3874 H ILE A 245 -23.474 -31.347 -14.571 1.00 0.00 H -ATOM 3875 HA ILE A 245 -22.622 -33.311 -12.588 1.00 0.00 H -ATOM 3876 HB ILE A 245 -25.406 -32.471 -12.790 1.00 0.00 H -ATOM 3877 HG12 ILE A 245 -23.858 -32.312 -10.386 1.00 0.00 H -ATOM 3878 HG13 ILE A 245 -23.941 -31.073 -11.431 1.00 0.00 H -ATOM 3879 HG21 ILE A 245 -25.932 -34.037 -11.033 1.00 0.00 H -ATOM 3880 HG22 ILE A 245 -25.282 -34.840 -12.293 1.00 0.00 H -ATOM 3881 HG23 ILE A 245 -24.371 -34.501 -10.985 1.00 0.00 H -ATOM 3882 HD11 ILE A 245 -26.194 -32.139 -9.997 1.00 0.00 H -ATOM 3883 HD12 ILE A 245 -25.441 -30.733 -9.649 1.00 0.00 H -ATOM 3884 HD13 ILE A 245 -26.271 -30.891 -11.046 1.00 0.00 H -ATOM 3885 N SER A 246 -22.852 -35.056 -14.277 1.00 0.00 N -ATOM 3886 CA SER A 246 -22.900 -35.972 -15.422 1.00 0.00 C -ATOM 3887 C SER A 246 -24.228 -36.733 -15.522 1.00 0.00 C -ATOM 3888 O SER A 246 -24.923 -36.923 -14.532 1.00 0.00 O -ATOM 3889 CB SER A 246 -21.726 -36.965 -15.350 1.00 0.00 C -ATOM 3890 OG SER A 246 -22.009 -37.954 -14.386 1.00 0.00 O -ATOM 3891 H SER A 246 -22.231 -35.187 -13.465 1.00 0.00 H -ATOM 3892 HA SER A 246 -22.797 -35.421 -16.265 1.00 0.00 H -ATOM 3893 HB2 SER A 246 -21.618 -37.388 -16.237 1.00 0.00 H -ATOM 3894 HB3 SER A 246 -20.912 -36.470 -15.086 1.00 0.00 H -ATOM 3895 HG SER A 246 -21.800 -37.604 -13.473 1.00 0.00 H -ATOM 3896 N PRO A 247 -24.586 -37.168 -16.727 1.00 0.00 N -ATOM 3897 CA PRO A 247 -25.823 -37.939 -16.860 1.00 0.00 C -ATOM 3898 C PRO A 247 -25.789 -39.259 -16.067 1.00 0.00 C -ATOM 3899 O PRO A 247 -26.861 -39.715 -15.662 1.00 0.00 O -ATOM 3900 CB PRO A 247 -25.916 -38.208 -18.366 1.00 0.00 C -ATOM 3901 CG PRO A 247 -24.499 -38.064 -18.871 1.00 0.00 C -ATOM 3902 CD PRO A 247 -23.927 -36.956 -18.026 1.00 0.00 C -ATOM 3903 HA PRO A 247 -26.624 -37.385 -16.582 1.00 0.00 H -ATOM 3904 HB2 PRO A 247 -26.260 -39.132 -18.543 1.00 0.00 H -ATOM 3905 HB3 PRO A 247 -26.517 -37.543 -18.811 1.00 0.00 H -ATOM 3906 HG2 PRO A 247 -23.997 -38.915 -18.738 1.00 0.00 H -ATOM 3907 HG3 PRO A 247 -24.501 -37.817 -19.836 1.00 0.00 H -ATOM 3908 HD2 PRO A 247 -22.937 -37.040 -17.936 1.00 0.00 H -ATOM 3909 HD3 PRO A 247 -24.158 -36.058 -18.396 1.00 0.00 H -ATOM 3910 N LEU A 248 -24.613 -39.851 -15.833 1.00 0.00 N -ATOM 3911 CA LEU A 248 -24.559 -41.085 -15.028 1.00 0.00 C -ATOM 3912 C LEU A 248 -24.956 -40.798 -13.584 1.00 0.00 C -ATOM 3913 O LEU A 248 -25.654 -41.609 -12.941 1.00 0.00 O -ATOM 3914 CB LEU A 248 -23.177 -41.752 -15.053 1.00 0.00 C -ATOM 3915 CG LEU A 248 -22.602 -42.266 -16.377 1.00 0.00 C -ATOM 3916 CD1 LEU A 248 -21.344 -43.071 -16.080 1.00 0.00 C -ATOM 3917 CD2 LEU A 248 -23.578 -43.083 -17.184 1.00 0.00 C -ATOM 3918 H LEU A 248 -23.794 -39.396 -16.241 1.00 0.00 H -ATOM 3919 HA LEU A 248 -25.211 -41.742 -15.415 1.00 0.00 H -ATOM 3920 HB2 LEU A 248 -22.512 -41.085 -14.682 1.00 0.00 H -ATOM 3921 HB3 LEU A 248 -23.209 -42.539 -14.419 1.00 0.00 H -ATOM 3922 HG LEU A 248 -22.373 -41.492 -16.952 1.00 0.00 H -ATOM 3923 HD11 LEU A 248 -21.574 -43.842 -15.486 1.00 0.00 H -ATOM 3924 HD12 LEU A 248 -20.957 -43.414 -16.936 1.00 0.00 H -ATOM 3925 HD13 LEU A 248 -20.674 -42.487 -15.622 1.00 0.00 H -ATOM 3926 HD21 LEU A 248 -24.384 -42.529 -17.408 1.00 0.00 H -ATOM 3927 HD22 LEU A 248 -23.145 -43.390 -18.036 1.00 0.00 H -ATOM 3928 HD23 LEU A 248 -23.869 -43.886 -16.658 1.00 0.00 H -ATOM 3929 N MET A 249 -24.486 -39.657 -13.068 1.00 0.00 N -ATOM 3930 CA MET A 249 -24.809 -39.246 -11.696 1.00 0.00 C -ATOM 3931 C MET A 249 -26.314 -39.034 -11.525 1.00 0.00 C -ATOM 3932 O MET A 249 -26.893 -39.360 -10.493 1.00 0.00 O -ATOM 3933 CB MET A 249 -24.085 -37.952 -11.335 1.00 0.00 C -ATOM 3934 CG MET A 249 -23.744 -37.842 -9.882 1.00 0.00 C -ATOM 3935 SD MET A 249 -22.690 -39.221 -9.361 1.00 0.00 S -ATOM 3936 CE MET A 249 -22.184 -38.639 -7.741 1.00 0.00 C -ATOM 3937 H MET A 249 -23.889 -39.103 -13.705 1.00 0.00 H -ATOM 3938 HA MET A 249 -24.527 -39.985 -11.075 1.00 0.00 H -ATOM 3939 HB2 MET A 249 -23.235 -37.896 -11.877 1.00 0.00 H -ATOM 3940 HB3 MET A 249 -24.671 -37.172 -11.595 1.00 0.00 H -ATOM 3941 HG2 MET A 249 -23.273 -36.955 -9.710 1.00 0.00 H -ATOM 3942 HG3 MET A 249 -24.601 -37.827 -9.331 1.00 0.00 H -ATOM 3943 HE1 MET A 249 -21.219 -38.859 -7.593 1.00 0.00 H -ATOM 3944 HE2 MET A 249 -22.312 -37.648 -7.687 1.00 0.00 H -ATOM 3945 HE3 MET A 249 -22.738 -39.085 -7.037 1.00 0.00 H -ATOM 3946 N LEU A 250 -26.933 -38.450 -12.538 1.00 0.00 N -ATOM 3947 CA LEU A 250 -28.369 -38.200 -12.516 1.00 0.00 C -ATOM 3948 C LEU A 250 -29.084 -39.550 -12.516 1.00 0.00 C -ATOM 3949 O LEU A 250 -30.048 -39.758 -11.798 1.00 0.00 O -ATOM 3950 CB LEU A 250 -28.795 -37.371 -13.733 1.00 0.00 C -ATOM 3951 CG LEU A 250 -28.315 -35.912 -13.897 1.00 0.00 C -ATOM 3952 CD1 LEU A 250 -29.174 -35.156 -14.914 1.00 0.00 C -ATOM 3953 CD2 LEU A 250 -28.359 -35.201 -12.588 1.00 0.00 C -ATOM 3954 H LEU A 250 -26.320 -38.189 -13.336 1.00 0.00 H -ATOM 3955 HA LEU A 250 -28.600 -37.721 -11.675 1.00 0.00 H -ATOM 3956 HB2 LEU A 250 -28.494 -37.869 -14.564 1.00 0.00 H -ATOM 3957 HB3 LEU A 250 -29.808 -37.346 -13.747 1.00 0.00 H -ATOM 3958 HG LEU A 250 -27.364 -35.921 -14.207 1.00 0.00 H -ATOM 3959 HD11 LEU A 250 -30.123 -35.147 -14.602 1.00 0.00 H -ATOM 3960 HD12 LEU A 250 -28.839 -34.219 -14.997 1.00 0.00 H -ATOM 3961 HD13 LEU A 250 -29.115 -35.613 -15.800 1.00 0.00 H -ATOM 3962 HD21 LEU A 250 -27.764 -35.660 -11.920 1.00 0.00 H -ATOM 3963 HD22 LEU A 250 -28.046 -34.251 -12.695 1.00 0.00 H -ATOM 3964 HD23 LEU A 250 -29.298 -35.190 -12.226 1.00 0.00 H -ATOM 3965 N LYS A 251 -28.600 -40.447 -13.369 1.00 0.00 N -ATOM 3966 CA LYS A 251 -29.141 -41.795 -13.511 1.00 0.00 C -ATOM 3967 C LYS A 251 -29.039 -42.535 -12.178 1.00 0.00 C -ATOM 3968 O LYS A 251 -30.005 -43.142 -11.720 1.00 0.00 O -ATOM 3969 CB LYS A 251 -28.379 -42.559 -14.598 1.00 0.00 C -ATOM 3970 CG LYS A 251 -29.159 -42.872 -15.842 1.00 0.00 C -ATOM 3971 CD LYS A 251 -28.593 -44.125 -16.506 1.00 0.00 C -ATOM 3972 CE LYS A 251 -29.697 -44.913 -17.238 1.00 0.00 C -ATOM 3973 NZ LYS A 251 -29.184 -46.157 -17.928 1.00 0.00 N -ATOM 3974 H LYS A 251 -27.787 -40.100 -13.938 1.00 0.00 H -ATOM 3975 HA LYS A 251 -30.107 -41.734 -13.771 1.00 0.00 H -ATOM 3976 HB2 LYS A 251 -27.575 -42.009 -14.852 1.00 0.00 H -ATOM 3977 HB3 LYS A 251 -28.055 -43.423 -14.193 1.00 0.00 H -ATOM 3978 HG2 LYS A 251 -30.111 -43.041 -15.609 1.00 0.00 H -ATOM 3979 HG3 LYS A 251 -29.089 -42.115 -16.483 1.00 0.00 H -ATOM 3980 HD2 LYS A 251 -27.910 -43.858 -17.172 1.00 0.00 H -ATOM 3981 HD3 LYS A 251 -28.203 -44.713 -15.811 1.00 0.00 H -ATOM 3982 HE2 LYS A 251 -30.398 -45.180 -16.570 1.00 0.00 H -ATOM 3983 HE3 LYS A 251 -30.119 -44.313 -17.925 1.00 0.00 H -ATOM 3984 HZ1 LYS A 251 -28.533 -46.611 -17.326 1.00 0.00 H -ATOM 3985 HZ2 LYS A 251 -29.955 -46.758 -18.118 1.00 0.00 H -ATOM 3986 HZ3 LYS A 251 -28.739 -45.891 -18.778 1.00 0.00 H -ATOM 3987 N LYS A 252 -27.873 -42.417 -11.542 1.00 0.00 N -ATOM 3988 CA LYS A 252 -27.585 -43.115 -10.294 1.00 0.00 C -ATOM 3989 C LYS A 252 -28.524 -42.660 -9.182 1.00 0.00 C -ATOM 3990 O LYS A 252 -28.845 -43.436 -8.286 1.00 0.00 O -ATOM 3991 CB LYS A 252 -26.116 -42.907 -9.887 1.00 0.00 C -ATOM 3992 CG LYS A 252 -25.645 -43.802 -8.731 1.00 0.00 C -ATOM 3993 CD LYS A 252 -24.210 -43.493 -8.286 1.00 0.00 C -ATOM 3994 CE LYS A 252 -23.752 -44.363 -7.163 1.00 0.00 C -ATOM 3995 NZ LYS A 252 -22.359 -44.027 -6.768 1.00 0.00 N -ATOM 3996 H LYS A 252 -27.189 -41.785 -12.014 1.00 0.00 H -ATOM 3997 HA LYS A 252 -27.711 -44.105 -10.437 1.00 0.00 H -ATOM 3998 HB2 LYS A 252 -25.543 -43.099 -10.680 1.00 0.00 H -ATOM 3999 HB3 LYS A 252 -26.002 -41.956 -9.609 1.00 0.00 H -ATOM 4000 HG2 LYS A 252 -26.259 -43.669 -7.949 1.00 0.00 H -ATOM 4001 HG3 LYS A 252 -25.691 -44.760 -9.024 1.00 0.00 H -ATOM 4002 HD2 LYS A 252 -23.607 -43.623 -9.076 1.00 0.00 H -ATOM 4003 HD3 LYS A 252 -24.174 -42.533 -8.000 1.00 0.00 H -ATOM 4004 HE2 LYS A 252 -24.353 -44.235 -6.370 1.00 0.00 H -ATOM 4005 HE3 LYS A 252 -23.785 -45.325 -7.445 1.00 0.00 H -ATOM 4006 HZ1 LYS A 252 -22.060 -43.212 -7.264 1.00 0.00 H -ATOM 4007 HZ2 LYS A 252 -22.325 -43.851 -5.784 1.00 0.00 H -ATOM 4008 HZ3 LYS A 252 -21.756 -44.793 -6.991 1.00 0.00 H -ATOM 4009 N TYR A 253 -28.931 -41.394 -9.205 1.00 0.00 N -ATOM 4010 CA TYR A 253 -29.840 -40.890 -8.173 1.00 0.00 C -ATOM 4011 C TYR A 253 -31.265 -40.721 -8.646 1.00 0.00 C -ATOM 4012 O TYR A 253 -32.060 -40.026 -8.003 1.00 0.00 O -ATOM 4013 CB TYR A 253 -29.320 -39.585 -7.589 1.00 0.00 C -ATOM 4014 CG TYR A 253 -28.099 -39.885 -6.795 1.00 0.00 C -ATOM 4015 CD1 TYR A 253 -28.207 -40.335 -5.494 1.00 0.00 C -ATOM 4016 CD2 TYR A 253 -26.842 -39.771 -7.351 1.00 0.00 C -ATOM 4017 CE1 TYR A 253 -27.095 -40.647 -4.760 1.00 0.00 C -ATOM 4018 CE2 TYR A 253 -25.716 -40.074 -6.610 1.00 0.00 C -ATOM 4019 CZ TYR A 253 -25.856 -40.520 -5.319 1.00 0.00 C -ATOM 4020 OH TYR A 253 -24.752 -40.839 -4.562 1.00 0.00 O -ATOM 4021 H TYR A 253 -28.567 -40.823 -9.978 1.00 0.00 H -ATOM 4022 HA TYR A 253 -29.835 -41.557 -7.403 1.00 0.00 H -ATOM 4023 HB2 TYR A 253 -29.086 -38.988 -8.326 1.00 0.00 H -ATOM 4024 HB3 TYR A 253 -30.005 -39.217 -6.996 1.00 0.00 H -ATOM 4025 HD1 TYR A 253 -29.119 -40.434 -5.080 1.00 0.00 H -ATOM 4026 HD2 TYR A 253 -26.742 -39.468 -8.297 1.00 0.00 H -ATOM 4027 HE1 TYR A 253 -27.191 -40.971 -3.809 1.00 0.00 H -ATOM 4028 HE2 TYR A 253 -24.805 -39.968 -7.013 1.00 0.00 H -ATOM 4029 HH TYR A 253 -23.933 -40.487 -5.012 1.00 0.00 H -ATOM 4030 N GLY A 254 -31.567 -41.322 -9.794 1.00 0.00 N -ATOM 4031 CA GLY A 254 -32.928 -41.421 -10.282 1.00 0.00 C -ATOM 4032 C GLY A 254 -33.656 -40.134 -10.631 1.00 0.00 C -ATOM 4033 O GLY A 254 -34.846 -40.002 -10.341 1.00 0.00 O -ATOM 4034 H GLY A 254 -30.743 -41.711 -10.305 1.00 0.00 H -ATOM 4035 HA2 GLY A 254 -32.939 -42.042 -11.115 1.00 0.00 H -ATOM 4036 HA3 GLY A 254 -33.495 -41.941 -9.584 1.00 0.00 H -ATOM 4037 N ILE A 255 -32.934 -39.194 -11.248 1.00 0.00 N -ATOM 4038 CA ILE A 255 -33.526 -37.983 -11.836 1.00 0.00 C -ATOM 4039 C ILE A 255 -33.826 -38.149 -13.319 1.00 0.00 C -ATOM 4040 O ILE A 255 -32.921 -38.395 -14.120 1.00 0.00 O -ATOM 4041 CB ILE A 255 -32.596 -36.743 -11.707 1.00 0.00 C -ATOM 4042 CG1 ILE A 255 -32.041 -36.590 -10.290 1.00 0.00 C -ATOM 4043 CG2 ILE A 255 -33.354 -35.472 -12.130 1.00 0.00 C -ATOM 4044 CD1 ILE A 255 -33.116 -36.367 -9.237 1.00 0.00 C -ATOM 4045 H ILE A 255 -31.908 -39.392 -11.278 1.00 0.00 H -ATOM 4046 HA ILE A 255 -34.412 -37.855 -11.372 1.00 0.00 H -ATOM 4047 HB ILE A 255 -31.828 -36.878 -12.331 1.00 0.00 H -ATOM 4048 HG12 ILE A 255 -31.530 -37.414 -10.058 1.00 0.00 H -ATOM 4049 HG13 ILE A 255 -31.419 -35.810 -10.278 1.00 0.00 H -ATOM 4050 HG21 ILE A 255 -32.729 -34.697 -12.106 1.00 0.00 H -ATOM 4051 HG22 ILE A 255 -33.705 -35.595 -13.054 1.00 0.00 H -ATOM 4052 HG23 ILE A 255 -34.108 -35.318 -11.498 1.00 0.00 H -ATOM 4053 HD11 ILE A 255 -33.738 -37.147 -9.234 1.00 0.00 H -ATOM 4054 HD12 ILE A 255 -32.684 -36.276 -8.342 1.00 0.00 H -ATOM 4055 HD13 ILE A 255 -33.620 -35.534 -9.455 1.00 0.00 H -ATOM 4056 N PRO A 256 -35.091 -37.977 -13.713 1.00 0.00 N -ATOM 4057 CA PRO A 256 -35.368 -38.128 -15.149 1.00 0.00 C -ATOM 4058 C PRO A 256 -34.697 -37.027 -15.961 1.00 0.00 C -ATOM 4059 O PRO A 256 -34.681 -35.884 -15.501 1.00 0.00 O -ATOM 4060 CB PRO A 256 -36.894 -38.010 -15.236 1.00 0.00 C -ATOM 4061 CG PRO A 256 -37.390 -38.144 -13.808 1.00 0.00 C -ATOM 4062 CD PRO A 256 -36.286 -37.618 -12.942 1.00 0.00 C -ATOM 4063 HA PRO A 256 -35.080 -39.038 -15.471 1.00 0.00 H -ATOM 4064 HB2 PRO A 256 -37.163 -37.121 -15.616 1.00 0.00 H -ATOM 4065 HB3 PRO A 256 -37.278 -38.738 -15.808 1.00 0.00 H -ATOM 4066 HG2 PRO A 256 -38.234 -37.612 -13.689 1.00 0.00 H -ATOM 4067 HG3 PRO A 256 -37.586 -39.108 -13.606 1.00 0.00 H -ATOM 4068 HD2 PRO A 256 -36.348 -36.630 -12.828 1.00 0.00 H -ATOM 4069 HD3 PRO A 256 -36.276 -38.062 -12.048 1.00 0.00 H -ATOM 4070 N PHE A 257 -34.146 -37.362 -17.123 1.00 0.00 N -ATOM 4071 CA PHE A 257 -33.550 -36.387 -18.019 1.00 0.00 C -ATOM 4072 C PHE A 257 -33.628 -36.952 -19.412 1.00 0.00 C -ATOM 4073 O PHE A 257 -33.878 -38.135 -19.589 1.00 0.00 O -ATOM 4074 CB PHE A 257 -32.074 -36.067 -17.655 1.00 0.00 C -ATOM 4075 CG PHE A 257 -31.102 -37.207 -17.927 1.00 0.00 C -ATOM 4076 CD1 PHE A 257 -30.496 -37.345 -19.166 1.00 0.00 C -ATOM 4077 CD2 PHE A 257 -30.798 -38.127 -16.947 1.00 0.00 C -ATOM 4078 CE1 PHE A 257 -29.615 -38.375 -19.422 1.00 0.00 C -ATOM 4079 CE2 PHE A 257 -29.902 -39.184 -17.200 1.00 0.00 C -ATOM 4080 CZ PHE A 257 -29.328 -39.307 -18.434 1.00 0.00 C -ATOM 4081 H PHE A 257 -34.180 -38.387 -17.334 1.00 0.00 H -ATOM 4082 HA PHE A 257 -34.129 -35.578 -17.996 1.00 0.00 H -ATOM 4083 HB2 PHE A 257 -31.795 -35.294 -18.199 1.00 0.00 H -ATOM 4084 HB3 PHE A 257 -32.043 -35.866 -16.690 1.00 0.00 H -ATOM 4085 HD1 PHE A 257 -30.700 -36.684 -19.890 1.00 0.00 H -ATOM 4086 HD2 PHE A 257 -31.211 -38.054 -16.039 1.00 0.00 H -ATOM 4087 HE1 PHE A 257 -29.181 -38.449 -20.330 1.00 0.00 H -ATOM 4088 HE2 PHE A 257 -29.701 -39.839 -16.455 1.00 0.00 H -ATOM 4089 HZ PHE A 257 -28.701 -40.061 -18.638 1.00 0.00 H -ATOM 4090 N ASP A 258 -33.381 -36.100 -20.394 1.00 0.00 N -ATOM 4091 CA ASP A 258 -33.334 -36.494 -21.780 1.00 0.00 C -ATOM 4092 C ASP A 258 -32.163 -35.767 -22.426 1.00 0.00 C -ATOM 4093 O ASP A 258 -31.669 -34.784 -21.880 1.00 0.00 O -ATOM 4094 CB ASP A 258 -34.645 -36.168 -22.472 1.00 0.00 C -ATOM 4095 CG ASP A 258 -34.903 -37.054 -23.684 1.00 0.00 C -ATOM 4096 OD1 ASP A 258 -33.974 -37.780 -24.128 1.00 0.00 O -ATOM 4097 OD2 ASP A 258 -36.042 -37.020 -24.194 1.00 0.00 O -ATOM 4098 H ASP A 258 -33.223 -35.112 -20.072 1.00 0.00 H -ATOM 4099 HA ASP A 258 -33.124 -37.468 -21.813 1.00 0.00 H -ATOM 4100 HB2 ASP A 258 -35.385 -36.302 -21.823 1.00 0.00 H -ATOM 4101 HB3 ASP A 258 -34.614 -35.223 -22.775 1.00 0.00 H -ATOM 4102 N LYS A 259 -31.705 -36.235 -23.581 1.00 0.00 N -ATOM 4103 CA LYS A 259 -30.625 -35.534 -24.256 1.00 0.00 C -ATOM 4104 C LYS A 259 -30.939 -35.381 -25.728 1.00 0.00 C -ATOM 4105 O LYS A 259 -31.753 -36.117 -26.281 1.00 0.00 O -ATOM 4106 CB LYS A 259 -29.295 -36.267 -24.056 1.00 0.00 C -ATOM 4107 CG LYS A 259 -29.293 -37.702 -24.550 1.00 0.00 C -ATOM 4108 CD LYS A 259 -27.974 -38.432 -24.235 1.00 0.00 C -ATOM 4109 CE LYS A 259 -28.089 -39.348 -23.019 1.00 0.00 C -ATOM 4110 NZ LYS A 259 -26.914 -40.269 -22.890 1.00 0.00 N -ATOM 4111 H LYS A 259 -32.156 -37.084 -23.931 1.00 0.00 H -ATOM 4112 HA LYS A 259 -30.524 -34.620 -23.847 1.00 0.00 H -ATOM 4113 HB2 LYS A 259 -28.586 -35.763 -24.548 1.00 0.00 H -ATOM 4114 HB3 LYS A 259 -29.086 -36.269 -23.078 1.00 0.00 H -ATOM 4115 HG2 LYS A 259 -30.042 -38.205 -24.112 1.00 0.00 H -ATOM 4116 HG3 LYS A 259 -29.428 -37.713 -25.543 1.00 0.00 H -ATOM 4117 HD2 LYS A 259 -27.722 -38.982 -25.027 1.00 0.00 H -ATOM 4118 HD3 LYS A 259 -27.271 -37.750 -24.055 1.00 0.00 H -ATOM 4119 HE2 LYS A 259 -28.153 -38.783 -22.192 1.00 0.00 H -ATOM 4120 HE3 LYS A 259 -28.925 -39.896 -23.103 1.00 0.00 H -ATOM 4121 HZ1 LYS A 259 -26.377 -40.003 -22.092 1.00 0.00 H -ATOM 4122 HZ2 LYS A 259 -27.243 -41.205 -22.781 1.00 0.00 H -ATOM 4123 HZ3 LYS A 259 -26.354 -40.201 -23.713 1.00 0.00 H -ATOM 4124 N VAL A 260 -30.310 -34.397 -26.356 1.00 0.00 N -ATOM 4125 CA VAL A 260 -30.573 -34.110 -27.752 1.00 0.00 C -ATOM 4126 C VAL A 260 -29.325 -33.466 -28.301 1.00 0.00 C -ATOM 4127 O VAL A 260 -28.580 -32.812 -27.559 1.00 0.00 O -ATOM 4128 CB VAL A 260 -31.775 -33.141 -27.956 1.00 0.00 C -ATOM 4129 CG1 VAL A 260 -31.308 -31.691 -27.868 1.00 0.00 C -ATOM 4130 CG2 VAL A 260 -32.386 -33.334 -29.310 1.00 0.00 C -ATOM 4131 H VAL A 260 -29.634 -33.868 -25.775 1.00 0.00 H -ATOM 4132 HA VAL A 260 -30.717 -34.970 -28.228 1.00 0.00 H -ATOM 4133 HB VAL A 260 -32.407 -33.292 -27.206 1.00 0.00 H -ATOM 4134 HG11 VAL A 260 -30.315 -31.668 -27.760 1.00 0.00 H -ATOM 4135 HG12 VAL A 260 -31.565 -31.208 -28.704 1.00 0.00 H -ATOM 4136 HG13 VAL A 260 -31.740 -31.250 -27.082 1.00 0.00 H -ATOM 4137 HG21 VAL A 260 -31.704 -33.148 -30.023 1.00 0.00 H -ATOM 4138 HG22 VAL A 260 -32.711 -34.279 -29.407 1.00 0.00 H -ATOM 4139 HG23 VAL A 260 -33.161 -32.707 -29.428 1.00 0.00 H -ATOM 4140 N THR A 261 -29.080 -33.664 -29.589 1.00 0.00 N -ATOM 4141 CA THR A 261 -27.997 -32.967 -30.264 1.00 0.00 C -ATOM 4142 C THR A 261 -28.601 -31.992 -31.262 1.00 0.00 C -ATOM 4143 O THR A 261 -29.517 -32.340 -32.013 1.00 0.00 O -ATOM 4144 CB THR A 261 -27.030 -33.944 -30.959 1.00 0.00 C -ATOM 4145 OG1 THR A 261 -26.429 -34.786 -29.966 1.00 0.00 O -ATOM 4146 CG2 THR A 261 -25.938 -33.188 -31.701 1.00 0.00 C -ATOM 4147 H THR A 261 -29.710 -34.339 -30.058 1.00 0.00 H -ATOM 4148 HA THR A 261 -27.479 -32.447 -29.588 1.00 0.00 H -ATOM 4149 HB THR A 261 -27.560 -34.533 -31.597 1.00 0.00 H -ATOM 4150 HG21 THR A 261 -25.523 -33.782 -32.394 1.00 0.00 H -ATOM 4151 HG22 THR A 261 -26.328 -32.382 -32.151 1.00 0.00 H -ATOM 4152 HG23 THR A 261 -25.230 -32.893 -31.056 1.00 0.00 H -ATOM 4153 HG1 THR A 261 -25.694 -34.293 -29.489 1.00 0.00 H -ATOM 4154 N GLN A 262 -28.124 -30.754 -31.212 1.00 0.00 N -ATOM 4155 CA GLN A 262 -28.596 -29.672 -32.074 1.00 0.00 C -ATOM 4156 C GLN A 262 -27.566 -29.442 -33.172 1.00 0.00 C -ATOM 4157 O GLN A 262 -26.422 -29.111 -32.873 1.00 0.00 O -ATOM 4158 CB GLN A 262 -28.813 -28.396 -31.238 1.00 0.00 C -ATOM 4159 CG GLN A 262 -29.108 -27.144 -32.025 1.00 0.00 C -ATOM 4160 CD GLN A 262 -28.831 -25.864 -31.221 1.00 0.00 C -ATOM 4161 H GLN A 262 -27.370 -30.615 -30.493 1.00 0.00 H -ATOM 4162 HA GLN A 262 -29.445 -29.969 -32.506 1.00 0.00 H -ATOM 4163 HB2 GLN A 262 -29.580 -28.564 -30.605 1.00 0.00 H -ATOM 4164 HB3 GLN A 262 -27.982 -28.238 -30.687 1.00 0.00 H -ATOM 4165 HG2 GLN A 262 -28.534 -27.123 -32.842 1.00 0.00 H -ATOM 4166 HG3 GLN A 262 -30.071 -27.138 -32.290 1.00 0.00 H -ATOM 4167 OE1 GLN A 262 -28.014 -25.867 -30.297 1.00 0.00 O -ATOM 4168 NE2 GLN A 262 -29.536 -24.778 -31.551 1.00 0.00 N -ATOM 4169 HE21 GLN A 262 -29.412 -23.913 -31.054 1.00 0.00 H -ATOM 4170 HE22 GLN A 262 -30.202 -24.849 -32.319 1.00 0.00 H -ATOM 4171 N GLU A 263 -27.943 -29.593 -34.438 1.00 0.00 N -ATOM 4172 CA GLU A 263 -26.968 -29.345 -35.499 1.00 0.00 C -ATOM 4173 C GLU A 263 -27.216 -27.997 -36.144 1.00 0.00 C -ATOM 4174 O GLU A 263 -28.294 -27.420 -35.976 1.00 0.00 O -ATOM 4175 CB GLU A 263 -27.000 -30.456 -36.553 1.00 0.00 C -ATOM 4176 CG GLU A 263 -26.699 -31.877 -36.100 1.00 0.00 C -ATOM 4177 CD GLU A 263 -26.741 -32.936 -37.158 1.00 0.00 C -ATOM 4178 OE1 GLU A 263 -26.996 -32.717 -38.333 1.00 0.00 O -ATOM 4179 OE2 GLU A 263 -26.496 -34.072 -36.702 1.00 0.00 O -ATOM 4180 H GLU A 263 -28.908 -29.878 -34.592 1.00 0.00 H -ATOM 4181 HA GLU A 263 -26.039 -29.372 -35.114 1.00 0.00 H -ATOM 4182 HB2 GLU A 263 -27.916 -30.459 -36.955 1.00 0.00 H -ATOM 4183 HB3 GLU A 263 -26.330 -30.220 -37.257 1.00 0.00 H -ATOM 4184 HG2 GLU A 263 -25.783 -31.879 -35.701 1.00 0.00 H -ATOM 4185 HG3 GLU A 263 -27.369 -32.121 -35.398 1.00 0.00 H -ATOM 4186 N ALA A 264 -26.224 -27.508 -36.892 1.00 0.00 N -ATOM 4187 CA ALA A 264 -26.286 -26.159 -37.446 1.00 0.00 C -ATOM 4188 C ALA A 264 -27.566 -25.959 -38.257 1.00 0.00 C -ATOM 4189 O ALA A 264 -27.932 -26.811 -39.060 1.00 0.00 O -ATOM 4190 CB ALA A 264 -25.056 -25.880 -38.295 1.00 0.00 C -ATOM 4191 H ALA A 264 -25.429 -28.154 -37.039 1.00 0.00 H -ATOM 4192 HA ALA A 264 -26.281 -25.496 -36.688 1.00 0.00 H -ATOM 4193 HB1 ALA A 264 -25.134 -24.974 -38.710 1.00 0.00 H -ATOM 4194 HB2 ALA A 264 -24.238 -25.913 -37.721 1.00 0.00 H -ATOM 4195 HB3 ALA A 264 -24.983 -26.569 -39.016 1.00 0.00 H -ATOM 4196 N GLY A 265 -28.263 -24.850 -38.022 1.00 0.00 N -ATOM 4197 CA GLY A 265 -29.470 -24.552 -38.775 1.00 0.00 C -ATOM 4198 C GLY A 265 -30.744 -24.966 -38.061 1.00 0.00 C -ATOM 4199 O GLY A 265 -31.847 -24.878 -38.610 1.00 0.00 O -ATOM 4200 H GLY A 265 -27.880 -24.241 -37.280 1.00 0.00 H -ATOM 4201 HA2 GLY A 265 -29.506 -23.553 -38.969 1.00 0.00 H -ATOM 4202 HA3 GLY A 265 -29.426 -25.021 -39.678 1.00 0.00 H -ATOM 4203 N GLU A 266 -30.597 -25.412 -36.820 1.00 0.00 N -ATOM 4204 CA GLU A 266 -31.741 -25.820 -36.018 1.00 0.00 C -ATOM 4205 C GLU A 266 -31.864 -24.942 -34.761 1.00 0.00 C -ATOM 4206 O GLU A 266 -30.864 -24.406 -34.266 1.00 0.00 O -ATOM 4207 CB GLU A 266 -31.619 -27.297 -35.634 1.00 0.00 C -ATOM 4208 CG GLU A 266 -31.562 -28.331 -36.747 1.00 0.00 C -ATOM 4209 CD GLU A 266 -31.442 -29.761 -36.328 1.00 0.00 C -ATOM 4210 OE1 GLU A 266 -31.390 -30.127 -35.161 1.00 0.00 O -ATOM 4211 OE2 GLU A 266 -31.388 -30.540 -37.301 1.00 0.00 O -ATOM 4212 H GLU A 266 -29.617 -25.444 -36.480 1.00 0.00 H -ATOM 4213 HA GLU A 266 -32.585 -25.740 -36.557 1.00 0.00 H -ATOM 4214 HB2 GLU A 266 -30.781 -27.396 -35.092 1.00 0.00 H -ATOM 4215 HB3 GLU A 266 -32.408 -27.522 -35.059 1.00 0.00 H -ATOM 4216 HG2 GLU A 266 -32.399 -28.240 -37.288 1.00 0.00 H -ATOM 4217 HG3 GLU A 266 -30.772 -28.114 -37.323 1.00 0.00 H -ATOM 4218 N PHE A 267 -33.096 -24.808 -34.270 1.00 0.00 N -ATOM 4219 CA PHE A 267 -33.436 -24.058 -33.058 1.00 0.00 C -ATOM 4220 C PHE A 267 -33.601 -24.966 -31.852 1.00 0.00 C -ATOM 4221 O PHE A 267 -34.154 -26.057 -31.981 1.00 0.00 O -ATOM 4222 CB PHE A 267 -34.755 -23.278 -33.238 1.00 0.00 C -ATOM 4223 CG PHE A 267 -34.640 -22.056 -34.094 1.00 0.00 C -ATOM 4224 CD1 PHE A 267 -34.220 -20.855 -33.549 1.00 0.00 C -ATOM 4225 CD2 PHE A 267 -34.981 -22.093 -35.438 1.00 0.00 C -ATOM 4226 CE1 PHE A 267 -34.122 -19.702 -34.342 1.00 0.00 C -ATOM 4227 CE2 PHE A 267 -34.892 -20.942 -36.232 1.00 0.00 C -ATOM 4228 CZ PHE A 267 -34.460 -19.745 -35.675 1.00 0.00 C -ATOM 4229 H PHE A 267 -33.833 -25.304 -34.846 1.00 0.00 H -ATOM 4230 HA PHE A 267 -32.653 -23.450 -32.864 1.00 0.00 H -ATOM 4231 HB2 PHE A 267 -35.407 -23.894 -33.659 1.00 0.00 H -ATOM 4232 HB3 PHE A 267 -35.059 -23.001 -32.337 1.00 0.00 H -ATOM 4233 HD1 PHE A 267 -33.981 -20.796 -32.585 1.00 0.00 H -ATOM 4234 HD2 PHE A 267 -35.294 -22.947 -35.851 1.00 0.00 H -ATOM 4235 HE1 PHE A 267 -33.801 -18.846 -33.915 1.00 0.00 H -ATOM 4236 HE2 PHE A 267 -35.146 -20.994 -37.209 1.00 0.00 H -ATOM 4237 HZ PHE A 267 -34.396 -18.924 -36.239 1.00 0.00 H -ATOM 4238 N MET A 268 -33.140 -24.518 -30.683 1.00 0.00 N -ATOM 4239 CA MET A 268 -33.616 -25.086 -29.422 1.00 0.00 C -ATOM 4240 C MET A 268 -34.442 -24.038 -28.684 1.00 0.00 C -ATOM 4241 O MET A 268 -34.088 -22.860 -28.655 1.00 0.00 O -ATOM 4242 CB MET A 268 -32.468 -25.567 -28.519 1.00 0.00 C -ATOM 4243 CG MET A 268 -31.497 -26.528 -29.193 1.00 0.00 C -ATOM 4244 SD MET A 268 -32.221 -28.111 -29.660 1.00 0.00 S -ATOM 4245 CE MET A 268 -33.210 -28.423 -28.223 1.00 0.00 C -ATOM 4246 H MET A 268 -32.442 -23.762 -30.746 1.00 0.00 H -ATOM 4247 HA MET A 268 -34.212 -25.859 -29.632 1.00 0.00 H -ATOM 4248 HB2 MET A 268 -31.950 -24.763 -28.198 1.00 0.00 H -ATOM 4249 HB3 MET A 268 -32.862 -26.026 -27.711 1.00 0.00 H -ATOM 4250 HG2 MET A 268 -31.095 -26.052 -30.018 1.00 0.00 H -ATOM 4251 HG3 MET A 268 -30.691 -26.667 -28.561 1.00 0.00 H -ATOM 4252 HE1 MET A 268 -34.014 -28.972 -28.470 1.00 0.00 H -ATOM 4253 HE2 MET A 268 -32.674 -28.923 -27.537 1.00 0.00 H -ATOM 4254 HE3 MET A 268 -33.520 -27.556 -27.822 1.00 0.00 H -ATOM 4255 N ILE A 269 -35.528 -24.499 -28.083 1.00 0.00 N -ATOM 4256 CA ILE A 269 -36.419 -23.695 -27.267 1.00 0.00 C -ATOM 4257 C ILE A 269 -36.423 -24.271 -25.869 1.00 0.00 C -ATOM 4258 O ILE A 269 -36.798 -25.435 -25.689 1.00 0.00 O -ATOM 4259 CB ILE A 269 -37.875 -23.724 -27.823 1.00 0.00 C -ATOM 4260 CG1 ILE A 269 -37.927 -23.245 -29.278 1.00 0.00 C -ATOM 4261 CG2 ILE A 269 -38.830 -22.999 -26.935 1.00 0.00 C -ATOM 4262 CD1 ILE A 269 -37.588 -21.813 -29.492 1.00 0.00 C -ATOM 4263 H ILE A 269 -35.696 -25.532 -28.253 1.00 0.00 H -ATOM 4264 HA ILE A 269 -36.006 -22.790 -27.205 1.00 0.00 H -ATOM 4265 HB ILE A 269 -38.187 -24.669 -27.794 1.00 0.00 H -ATOM 4266 HG12 ILE A 269 -37.299 -23.824 -29.815 1.00 0.00 H -ATOM 4267 HG13 ILE A 269 -38.859 -23.421 -29.623 1.00 0.00 H -ATOM 4268 HG21 ILE A 269 -39.772 -23.129 -27.257 1.00 0.00 H -ATOM 4269 HG22 ILE A 269 -38.762 -23.344 -25.995 1.00 0.00 H -ATOM 4270 HG23 ILE A 269 -38.625 -22.016 -26.931 1.00 0.00 H -ATOM 4271 HD11 ILE A 269 -36.655 -21.629 -29.172 1.00 0.00 H -ATOM 4272 HD12 ILE A 269 -37.647 -21.587 -30.468 1.00 0.00 H -ATOM 4273 HD13 ILE A 269 -38.226 -21.229 -28.984 1.00 0.00 H -ATOM 4274 N THR A 270 -36.038 -23.485 -24.866 1.00 0.00 N -ATOM 4275 CA THR A 270 -36.160 -23.993 -23.505 1.00 0.00 C -ATOM 4276 C THR A 270 -37.342 -23.304 -22.835 1.00 0.00 C -ATOM 4277 O THR A 270 -37.724 -22.184 -23.215 1.00 0.00 O -ATOM 4278 CB THR A 270 -34.868 -23.825 -22.662 1.00 0.00 C -ATOM 4279 OG1 THR A 270 -34.817 -22.511 -22.100 1.00 0.00 O -ATOM 4280 CG2 THR A 270 -33.575 -24.113 -23.504 1.00 0.00 C -ATOM 4281 H THR A 270 -35.680 -22.570 -25.119 1.00 0.00 H -ATOM 4282 HA THR A 270 -36.346 -24.972 -23.544 1.00 0.00 H -ATOM 4283 HB THR A 270 -34.891 -24.502 -21.898 1.00 0.00 H -ATOM 4284 HG21 THR A 270 -33.429 -25.097 -23.533 1.00 0.00 H -ATOM 4285 HG22 THR A 270 -33.710 -23.755 -24.422 1.00 0.00 H -ATOM 4286 HG23 THR A 270 -32.805 -23.661 -23.065 1.00 0.00 H -ATOM 4287 HG1 THR A 270 -33.901 -22.323 -21.728 1.00 0.00 H -ATOM 4288 N PHE A 271 -37.962 -24.030 -21.901 1.00 0.00 N -ATOM 4289 CA PHE A 271 -39.206 -23.638 -21.250 1.00 0.00 C -ATOM 4290 C PHE A 271 -38.969 -23.270 -19.788 1.00 0.00 C -ATOM 4291 O PHE A 271 -37.966 -23.694 -19.210 1.00 0.00 O -ATOM 4292 CB PHE A 271 -40.221 -24.782 -21.372 1.00 0.00 C -ATOM 4293 CG PHE A 271 -40.560 -25.123 -22.794 1.00 0.00 C -ATOM 4294 CD1 PHE A 271 -41.558 -24.441 -23.473 1.00 0.00 C -ATOM 4295 CD2 PHE A 271 -39.887 -26.141 -23.452 1.00 0.00 C -ATOM 4296 CE1 PHE A 271 -41.876 -24.752 -24.784 1.00 0.00 C -ATOM 4297 CE2 PHE A 271 -40.198 -26.454 -24.776 1.00 0.00 C -ATOM 4298 CZ PHE A 271 -41.194 -25.752 -25.441 1.00 0.00 C -ATOM 4299 H PHE A 271 -37.462 -24.931 -21.671 1.00 0.00 H -ATOM 4300 HA PHE A 271 -39.529 -22.803 -21.710 1.00 0.00 H -ATOM 4301 HB2 PHE A 271 -39.826 -25.580 -20.950 1.00 0.00 H -ATOM 4302 HB3 PHE A 271 -41.049 -24.498 -20.917 1.00 0.00 H -ATOM 4303 HD1 PHE A 271 -42.059 -23.709 -23.011 1.00 0.00 H -ATOM 4304 HD2 PHE A 271 -39.175 -26.655 -22.980 1.00 0.00 H -ATOM 4305 HE1 PHE A 271 -42.612 -24.240 -25.250 1.00 0.00 H -ATOM 4306 HE2 PHE A 271 -39.693 -27.196 -25.244 1.00 0.00 H -ATOM 4307 HZ PHE A 271 -41.413 -25.972 -26.391 1.00 0.00 H -ATOM 4308 N PRO A 272 -39.909 -22.523 -19.169 1.00 0.00 N -ATOM 4309 CA PRO A 272 -39.776 -22.064 -17.788 1.00 0.00 C -ATOM 4310 C PRO A 272 -39.474 -23.153 -16.794 1.00 0.00 C -ATOM 4311 O PRO A 272 -40.200 -24.151 -16.740 1.00 0.00 O -ATOM 4312 CB PRO A 272 -41.156 -21.472 -17.487 1.00 0.00 C -ATOM 4313 CG PRO A 272 -41.631 -20.995 -18.755 1.00 0.00 C -ATOM 4314 CD PRO A 272 -41.115 -21.951 -19.794 1.00 0.00 C -ATOM 4315 HA PRO A 272 -39.075 -21.317 -17.733 1.00 0.00 H -ATOM 4316 HB2 PRO A 272 -41.754 -22.186 -17.094 1.00 0.00 H -ATOM 4317 HB3 PRO A 272 -41.068 -20.733 -16.804 1.00 0.00 H -ATOM 4318 HG2 PRO A 272 -42.647 -20.961 -18.791 1.00 0.00 H -ATOM 4319 HG3 PRO A 272 -41.298 -20.055 -18.955 1.00 0.00 H -ATOM 4320 HD2 PRO A 272 -41.781 -22.671 -19.993 1.00 0.00 H -ATOM 4321 HD3 PRO A 272 -40.878 -21.477 -20.644 1.00 0.00 H -ATOM 4322 N TYR A 273 -38.451 -22.915 -15.976 1.00 0.00 N -ATOM 4323 CA TYR A 273 -38.011 -23.884 -14.972 1.00 0.00 C -ATOM 4324 C TYR A 273 -37.477 -25.205 -15.586 1.00 0.00 C -ATOM 4325 O TYR A 273 -37.302 -26.193 -14.883 1.00 0.00 O -ATOM 4326 CB TYR A 273 -39.146 -24.178 -13.980 1.00 0.00 C -ATOM 4327 CG TYR A 273 -38.656 -24.720 -12.640 1.00 0.00 C -ATOM 4328 CD1 TYR A 273 -37.716 -24.018 -11.888 1.00 0.00 C -ATOM 4329 CD2 TYR A 273 -39.147 -25.928 -12.126 1.00 0.00 C -ATOM 4330 CE1 TYR A 273 -37.256 -24.515 -10.653 1.00 0.00 C -ATOM 4331 CE2 TYR A 273 -38.700 -26.432 -10.899 1.00 0.00 C -ATOM 4332 CZ TYR A 273 -37.750 -25.712 -10.167 1.00 0.00 C -ATOM 4333 OH TYR A 273 -37.291 -26.174 -8.943 1.00 0.00 O -ATOM 4334 H TYR A 273 -37.995 -21.988 -16.111 1.00 0.00 H -ATOM 4335 HA TYR A 273 -37.255 -23.472 -14.438 1.00 0.00 H -ATOM 4336 HB2 TYR A 273 -39.639 -23.333 -13.808 1.00 0.00 H -ATOM 4337 HB3 TYR A 273 -39.747 -24.858 -14.384 1.00 0.00 H -ATOM 4338 HD1 TYR A 273 -37.357 -23.149 -12.221 1.00 0.00 H -ATOM 4339 HD2 TYR A 273 -39.829 -26.438 -12.643 1.00 0.00 H -ATOM 4340 HE1 TYR A 273 -36.576 -23.996 -10.137 1.00 0.00 H -ATOM 4341 HE2 TYR A 273 -39.053 -27.293 -10.551 1.00 0.00 H -ATOM 4342 HH TYR A 273 -36.399 -25.769 -8.759 1.00 0.00 H -ATOM 4343 N GLY A 274 -37.171 -25.202 -16.877 1.00 0.00 N -ATOM 4344 CA GLY A 274 -36.498 -26.341 -17.473 1.00 0.00 C -ATOM 4345 C GLY A 274 -34.980 -26.316 -17.335 1.00 0.00 C -ATOM 4346 O GLY A 274 -34.273 -25.688 -18.133 1.00 0.00 O -ATOM 4347 H GLY A 274 -37.443 -24.353 -17.395 1.00 0.00 H -ATOM 4348 HA2 GLY A 274 -36.853 -27.202 -17.051 1.00 0.00 H -ATOM 4349 HA3 GLY A 274 -36.738 -26.394 -18.465 1.00 0.00 H -ATOM 4350 N TYR A 275 -34.470 -27.010 -16.329 1.00 0.00 N -ATOM 4351 CA TYR A 275 -33.017 -27.151 -16.145 1.00 0.00 C -ATOM 4352 C TYR A 275 -32.348 -27.795 -17.361 1.00 0.00 C -ATOM 4353 O TYR A 275 -32.857 -28.794 -17.889 1.00 0.00 O -ATOM 4354 CB TYR A 275 -32.722 -27.982 -14.892 1.00 0.00 C -ATOM 4355 CG TYR A 275 -32.781 -27.178 -13.616 1.00 0.00 C -ATOM 4356 CD1 TYR A 275 -31.739 -26.321 -13.278 1.00 0.00 C -ATOM 4357 CD2 TYR A 275 -33.891 -27.224 -12.781 1.00 0.00 C -ATOM 4358 CE1 TYR A 275 -31.780 -25.546 -12.122 1.00 0.00 C -ATOM 4359 CE2 TYR A 275 -33.947 -26.448 -11.619 1.00 0.00 C -ATOM 4360 CZ TYR A 275 -32.872 -25.602 -11.303 1.00 0.00 C -ATOM 4361 OH TYR A 275 -32.858 -24.818 -10.165 1.00 0.00 O -ATOM 4362 H TYR A 275 -35.165 -27.440 -15.690 1.00 0.00 H -ATOM 4363 HA TYR A 275 -32.627 -26.229 -16.024 1.00 0.00 H -ATOM 4364 HB2 TYR A 275 -33.397 -28.710 -14.836 1.00 0.00 H -ATOM 4365 HB3 TYR A 275 -31.808 -28.363 -14.980 1.00 0.00 H -ATOM 4366 HD1 TYR A 275 -30.937 -26.257 -13.878 1.00 0.00 H -ATOM 4367 HD2 TYR A 275 -34.659 -27.814 -13.009 1.00 0.00 H -ATOM 4368 HE1 TYR A 275 -31.002 -24.948 -11.900 1.00 0.00 H -ATOM 4369 HE2 TYR A 275 -34.738 -26.492 -11.020 1.00 0.00 H -ATOM 4370 HH TYR A 275 -33.639 -25.060 -9.594 1.00 0.00 H -ATOM 4371 N HIS A 276 -31.240 -27.198 -17.827 1.00 0.00 N -ATOM 4372 CA HIS A 276 -30.494 -27.741 -18.955 1.00 0.00 C -ATOM 4373 C HIS A 276 -28.985 -27.478 -18.871 1.00 0.00 C -ATOM 4374 O HIS A 276 -28.518 -26.644 -18.089 1.00 0.00 O -ATOM 4375 CB HIS A 276 -31.060 -27.218 -20.284 1.00 0.00 C -ATOM 4376 CG HIS A 276 -31.128 -25.733 -20.379 1.00 0.00 C -ATOM 4377 H HIS A 276 -30.972 -26.334 -17.320 1.00 0.00 H -ATOM 4378 HA HIS A 276 -30.633 -28.747 -18.978 1.00 0.00 H -ATOM 4379 HB2 HIS A 276 -30.484 -27.562 -21.037 1.00 0.00 H -ATOM 4380 HB3 HIS A 276 -31.990 -27.590 -20.406 1.00 0.00 H -ATOM 4381 ND1 HIS A 276 -32.000 -24.985 -19.624 1.00 0.00 N -ATOM 4382 CD2 HIS A 276 -30.465 -24.853 -21.166 1.00 0.00 C -ATOM 4383 CE1 HIS A 276 -31.856 -23.704 -19.924 1.00 0.00 C -ATOM 4384 NE2 HIS A 276 -30.940 -23.599 -20.865 1.00 0.00 N -ATOM 4385 HD1 HIS A 276 -32.644 -25.352 -18.951 1.00 0.00 H -ATOM 4386 HD2 HIS A 276 -29.764 -25.072 -21.839 1.00 0.00 H -ATOM 4387 HE1 HIS A 276 -32.357 -22.950 -19.509 1.00 0.00 H -ATOM 4388 N ALA A 277 -28.232 -28.244 -19.660 1.00 0.00 N -ATOM 4389 CA ALA A 277 -26.767 -28.173 -19.718 1.00 0.00 C -ATOM 4390 C ALA A 277 -26.325 -28.821 -21.010 1.00 0.00 C -ATOM 4391 O ALA A 277 -27.129 -29.419 -21.714 1.00 0.00 O -ATOM 4392 CB ALA A 277 -26.115 -28.867 -18.547 1.00 0.00 C -ATOM 4393 H ALA A 277 -28.785 -28.918 -20.250 1.00 0.00 H -ATOM 4394 HA ALA A 277 -26.495 -27.216 -19.722 1.00 0.00 H -ATOM 4395 HB1 ALA A 277 -26.657 -28.718 -17.718 1.00 0.00 H -ATOM 4396 HB2 ALA A 277 -26.053 -29.851 -18.725 1.00 0.00 H -ATOM 4397 HB3 ALA A 277 -25.193 -28.502 -18.405 1.00 0.00 H -ATOM 4398 N GLY A 278 -25.048 -28.684 -21.338 1.00 0.00 N -ATOM 4399 CA GLY A 278 -24.545 -29.341 -22.525 1.00 0.00 C -ATOM 4400 C GLY A 278 -23.164 -28.887 -22.891 1.00 0.00 C -ATOM 4401 O GLY A 278 -22.542 -28.160 -22.128 1.00 0.00 O -ATOM 4402 H GLY A 278 -24.485 -28.103 -20.708 1.00 0.00 H -ATOM 4403 HA2 GLY A 278 -24.544 -30.347 -22.375 1.00 0.00 H -ATOM 4404 HA3 GLY A 278 -25.179 -29.162 -23.300 1.00 0.00 H -ATOM 4405 N PHE A 279 -22.683 -29.332 -24.053 1.00 0.00 N -ATOM 4406 CA PHE A 279 -21.367 -28.943 -24.549 1.00 0.00 C -ATOM 4407 C PHE A 279 -21.365 -28.777 -26.049 1.00 0.00 C -ATOM 4408 O PHE A 279 -22.199 -29.349 -26.751 1.00 0.00 O -ATOM 4409 CB PHE A 279 -20.315 -29.972 -24.146 1.00 0.00 C -ATOM 4410 CG PHE A 279 -20.594 -31.374 -24.661 1.00 0.00 C -ATOM 4411 CD1 PHE A 279 -21.428 -32.224 -23.970 1.00 0.00 C -ATOM 4412 CD2 PHE A 279 -20.017 -31.834 -25.833 1.00 0.00 C -ATOM 4413 CE1 PHE A 279 -21.682 -33.529 -24.429 1.00 0.00 C -ATOM 4414 CE2 PHE A 279 -20.264 -33.126 -26.297 1.00 0.00 C -ATOM 4415 CZ PHE A 279 -21.104 -33.975 -25.587 1.00 0.00 C -ATOM 4416 H PHE A 279 -23.322 -29.973 -24.567 1.00 0.00 H -ATOM 4417 HA PHE A 279 -21.162 -28.038 -24.149 1.00 0.00 H -ATOM 4418 HB2 PHE A 279 -19.445 -29.686 -24.517 1.00 0.00 H -ATOM 4419 HB3 PHE A 279 -20.290 -30.017 -23.159 1.00 0.00 H -ATOM 4420 HD1 PHE A 279 -21.870 -31.925 -23.126 1.00 0.00 H -ATOM 4421 HD2 PHE A 279 -19.413 -31.233 -26.359 1.00 0.00 H -ATOM 4422 HE1 PHE A 279 -22.293 -34.120 -23.887 1.00 0.00 H -ATOM 4423 HE2 PHE A 279 -19.825 -33.439 -27.154 1.00 0.00 H -ATOM 4424 HZ PHE A 279 -21.281 -34.898 -25.922 1.00 0.00 H -ATOM 4425 N ASN A 280 -20.387 -28.021 -26.538 1.00 0.00 N -ATOM 4426 CA ASN A 280 -20.173 -27.890 -27.964 1.00 0.00 C -ATOM 4427 C ASN A 280 -19.244 -28.987 -28.503 1.00 0.00 C -ATOM 4428 O ASN A 280 -18.276 -29.353 -27.833 1.00 0.00 O -ATOM 4429 CB ASN A 280 -19.588 -26.530 -28.238 1.00 0.00 C -ATOM 4430 CG ASN A 280 -20.542 -25.440 -27.875 1.00 0.00 C -ATOM 4431 H ASN A 280 -19.806 -27.545 -25.820 1.00 0.00 H -ATOM 4432 HA ASN A 280 -21.064 -28.019 -28.420 1.00 0.00 H -ATOM 4433 HB2 ASN A 280 -18.757 -26.425 -27.698 1.00 0.00 H -ATOM 4434 HB3 ASN A 280 -19.376 -26.463 -29.210 1.00 0.00 H -ATOM 4435 OD1 ASN A 280 -21.683 -25.467 -28.292 1.00 0.00 O -ATOM 4436 ND2 ASN A 280 -20.093 -24.486 -27.063 1.00 0.00 N -ATOM 4437 HD22 ASN A 280 -19.147 -24.527 -26.734 1.00 0.00 H -ATOM 4438 HD21 ASN A 280 -20.690 -23.739 -26.786 1.00 0.00 H -ATOM 4439 N HIS A 281 -19.527 -29.492 -29.708 1.00 0.00 N -ATOM 4440 CA HIS A 281 -18.699 -30.532 -30.321 1.00 0.00 C -ATOM 4441 C HIS A 281 -17.424 -29.979 -30.932 1.00 0.00 C -ATOM 4442 O HIS A 281 -16.423 -30.678 -31.033 1.00 0.00 O -ATOM 4443 CB HIS A 281 -19.455 -31.279 -31.407 1.00 0.00 C -ATOM 4444 CG HIS A 281 -20.540 -32.159 -30.893 1.00 0.00 C -ATOM 4445 H HIS A 281 -20.368 -29.089 -30.161 1.00 0.00 H -ATOM 4446 HA HIS A 281 -18.445 -31.198 -29.600 1.00 0.00 H -ATOM 4447 HB2 HIS A 281 -19.863 -30.611 -32.044 1.00 0.00 H -ATOM 4448 HB3 HIS A 281 -18.805 -31.849 -31.928 1.00 0.00 H -ATOM 4449 ND1 HIS A 281 -20.972 -33.276 -31.576 1.00 0.00 N -ATOM 4450 CD2 HIS A 281 -21.304 -32.075 -29.781 1.00 0.00 C -ATOM 4451 CE1 HIS A 281 -21.944 -33.856 -30.895 1.00 0.00 C -ATOM 4452 NE2 HIS A 281 -22.168 -33.145 -29.804 1.00 0.00 N -ATOM 4453 HD2 HIS A 281 -21.255 -31.373 -29.077 1.00 0.00 H -ATOM 4454 HE1 HIS A 281 -22.427 -34.686 -31.158 1.00 0.00 H -ATOM 4455 HE2 HIS A 281 -22.855 -33.352 -29.105 1.00 0.00 H -ATOM 4456 N GLY A 282 -17.468 -28.737 -31.381 1.00 0.00 N -ATOM 4457 CA GLY A 282 -16.295 -28.148 -31.988 1.00 0.00 C -ATOM 4458 C GLY A 282 -16.594 -26.710 -32.300 1.00 0.00 C -ATOM 4459 O GLY A 282 -17.544 -26.134 -31.755 1.00 0.00 O -ATOM 4460 H GLY A 282 -18.369 -28.252 -31.265 1.00 0.00 H -ATOM 4461 HA2 GLY A 282 -15.523 -28.204 -31.354 1.00 0.00 H -ATOM 4462 HA3 GLY A 282 -16.069 -28.638 -32.830 1.00 0.00 H -ATOM 4463 N PHE A 283 -15.787 -26.118 -33.171 1.00 0.00 N -ATOM 4464 CA PHE A 283 -15.981 -24.721 -33.484 1.00 0.00 C -ATOM 4465 C PHE A 283 -17.361 -24.508 -34.056 1.00 0.00 C -ATOM 4466 O PHE A 283 -17.783 -25.194 -34.996 1.00 0.00 O -ATOM 4467 CB PHE A 283 -14.951 -24.208 -34.469 1.00 0.00 C -ATOM 4468 CG PHE A 283 -15.223 -22.804 -34.930 1.00 0.00 C -ATOM 4469 CD1 PHE A 283 -14.993 -21.727 -34.085 1.00 0.00 C -ATOM 4470 CD2 PHE A 283 -15.723 -22.562 -36.198 1.00 0.00 C -ATOM 4471 CE1 PHE A 283 -15.234 -20.436 -34.502 1.00 0.00 C -ATOM 4472 CE2 PHE A 283 -15.971 -21.269 -36.623 1.00 0.00 C -ATOM 4473 CZ PHE A 283 -15.723 -20.203 -35.773 1.00 0.00 C -ATOM 4474 H PHE A 283 -15.056 -26.713 -33.576 1.00 0.00 H -ATOM 4475 HA PHE A 283 -15.942 -24.214 -32.617 1.00 0.00 H -ATOM 4476 HB2 PHE A 283 -14.069 -24.215 -34.026 1.00 0.00 H -ATOM 4477 HB3 PHE A 283 -14.963 -24.795 -35.263 1.00 0.00 H -ATOM 4478 HD1 PHE A 283 -14.647 -21.890 -33.162 1.00 0.00 H -ATOM 4479 HD2 PHE A 283 -15.906 -23.330 -36.813 1.00 0.00 H -ATOM 4480 HE1 PHE A 283 -15.053 -19.666 -33.876 1.00 0.00 H -ATOM 4481 HE2 PHE A 283 -16.335 -21.106 -37.555 1.00 0.00 H -ATOM 4482 HZ PHE A 283 -15.897 -19.266 -36.078 1.00 0.00 H -ATOM 4483 N ASN A 284 -18.079 -23.576 -33.451 1.00 0.00 N -ATOM 4484 CA ASN A 284 -19.401 -23.227 -33.931 1.00 0.00 C -ATOM 4485 C ASN A 284 -19.794 -21.868 -33.429 1.00 0.00 C -ATOM 4486 O ASN A 284 -19.025 -21.195 -32.742 1.00 0.00 O -ATOM 4487 CB ASN A 284 -20.456 -24.263 -33.529 1.00 0.00 C -ATOM 4488 CG ASN A 284 -20.626 -24.399 -32.030 1.00 0.00 C -ATOM 4489 H ASN A 284 -17.626 -23.133 -32.631 1.00 0.00 H -ATOM 4490 HA ASN A 284 -19.348 -23.174 -34.935 1.00 0.00 H -ATOM 4491 HB2 ASN A 284 -21.331 -23.989 -33.926 1.00 0.00 H -ATOM 4492 HB3 ASN A 284 -20.182 -25.149 -33.901 1.00 0.00 H -ATOM 4493 OD1 ASN A 284 -20.160 -23.566 -31.248 1.00 0.00 O -ATOM 4494 ND2 ASN A 284 -21.378 -25.428 -31.624 1.00 0.00 N -ATOM 4495 HD22 ASN A 284 -21.780 -26.050 -32.291 1.00 0.00 H -ATOM 4496 HD21 ASN A 284 -21.534 -25.571 -30.646 1.00 0.00 H -ATOM 4497 N CYS A 285 -21.002 -21.470 -33.782 1.00 0.00 N -ATOM 4498 CA CYS A 285 -21.488 -20.182 -33.363 1.00 0.00 C -ATOM 4499 C CYS A 285 -22.985 -20.171 -33.218 1.00 0.00 C -ATOM 4500 O CYS A 285 -23.688 -20.551 -34.139 1.00 0.00 O -ATOM 4501 CB CYS A 285 -21.074 -19.129 -34.358 1.00 0.00 C -ATOM 4502 SG CYS A 285 -21.944 -17.669 -34.031 1.00 0.00 S -ATOM 4503 H CYS A 285 -21.538 -22.138 -34.359 1.00 0.00 H -ATOM 4504 HA CYS A 285 -21.081 -19.964 -32.460 1.00 0.00 H -ATOM 4505 HB2 CYS A 285 -20.107 -18.974 -34.254 1.00 0.00 H -ATOM 4506 HB3 CYS A 285 -21.297 -19.458 -35.260 1.00 0.00 H -ATOM 4507 HG CYS A 285 -21.885 -17.413 -33.052 1.00 0.00 H -ATOM 4508 N ALA A 286 -23.464 -19.712 -32.063 1.00 0.00 N -ATOM 4509 CA ALA A 286 -24.894 -19.739 -31.773 1.00 0.00 C -ATOM 4510 C ALA A 286 -25.394 -18.397 -31.262 1.00 0.00 C -ATOM 4511 O ALA A 286 -24.682 -17.664 -30.566 1.00 0.00 O -ATOM 4512 CB ALA A 286 -25.219 -20.847 -30.757 1.00 0.00 C -ATOM 4513 H ALA A 286 -22.752 -19.345 -31.408 1.00 0.00 H -ATOM 4514 HA ALA A 286 -25.392 -19.966 -32.624 1.00 0.00 H -ATOM 4515 HB1 ALA A 286 -24.480 -21.516 -30.756 1.00 0.00 H -ATOM 4516 HB2 ALA A 286 -25.310 -20.442 -29.850 1.00 0.00 H -ATOM 4517 HB3 ALA A 286 -26.074 -21.288 -31.018 1.00 0.00 H -ATOM 4518 N GLU A 287 -26.634 -18.087 -31.606 1.00 0.00 N -ATOM 4519 CA GLU A 287 -27.278 -16.885 -31.104 1.00 0.00 C -ATOM 4520 C GLU A 287 -28.424 -17.276 -30.171 1.00 0.00 C -ATOM 4521 O GLU A 287 -29.136 -18.260 -30.420 1.00 0.00 O -ATOM 4522 CB GLU A 287 -27.782 -16.030 -32.264 1.00 0.00 C -ATOM 4523 CG GLU A 287 -28.081 -14.594 -31.911 1.00 0.00 C -ATOM 4524 CD GLU A 287 -28.416 -13.768 -33.145 1.00 0.00 C -ATOM 4525 OE1 GLU A 287 -27.802 -14.011 -34.209 1.00 0.00 O -ATOM 4526 OE2 GLU A 287 -29.289 -12.880 -33.051 1.00 0.00 O -ATOM 4527 H GLU A 287 -27.093 -18.760 -32.248 1.00 0.00 H -ATOM 4528 HA GLU A 287 -26.617 -16.326 -30.601 1.00 0.00 H -ATOM 4529 HB2 GLU A 287 -27.080 -16.031 -32.961 1.00 0.00 H -ATOM 4530 HB3 GLU A 287 -28.618 -16.441 -32.596 1.00 0.00 H -ATOM 4531 HG2 GLU A 287 -28.864 -14.571 -31.323 1.00 0.00 H -ATOM 4532 HG3 GLU A 287 -27.285 -14.197 -31.502 1.00 0.00 H -ATOM 4533 N SER A 288 -28.598 -16.497 -29.107 1.00 0.00 N -ATOM 4534 CA SER A 288 -29.549 -16.816 -28.043 1.00 0.00 C -ATOM 4535 C SER A 288 -30.176 -15.576 -27.397 1.00 0.00 C -ATOM 4536 O SER A 288 -29.516 -14.545 -27.243 1.00 0.00 O -ATOM 4537 CB SER A 288 -28.835 -17.649 -26.978 1.00 0.00 C -ATOM 4538 OG SER A 288 -29.553 -17.695 -25.762 1.00 0.00 O -ATOM 4539 H SER A 288 -28.000 -15.641 -29.096 1.00 0.00 H -ATOM 4540 HA SER A 288 -30.301 -17.363 -28.449 1.00 0.00 H -ATOM 4541 HB2 SER A 288 -28.720 -18.581 -27.324 1.00 0.00 H -ATOM 4542 HB3 SER A 288 -27.934 -17.247 -26.808 1.00 0.00 H -ATOM 4543 HG SER A 288 -30.495 -17.397 -25.917 1.00 0.00 H -ATOM 4544 N THR A 289 -31.448 -15.673 -27.022 1.00 0.00 N -ATOM 4545 CA THR A 289 -32.096 -14.649 -26.201 1.00 0.00 C -ATOM 4546 C THR A 289 -33.185 -15.305 -25.345 1.00 0.00 C -ATOM 4547 O THR A 289 -33.560 -16.450 -25.605 1.00 0.00 O -ATOM 4548 CB THR A 289 -32.699 -13.492 -27.087 1.00 0.00 C -ATOM 4549 OG1 THR A 289 -33.027 -12.355 -26.278 1.00 0.00 O -ATOM 4550 CG2 THR A 289 -33.951 -13.937 -27.850 1.00 0.00 C -ATOM 4551 H THR A 289 -31.937 -16.527 -27.357 1.00 0.00 H -ATOM 4552 HA THR A 289 -31.414 -14.251 -25.589 1.00 0.00 H -ATOM 4553 HB THR A 289 -31.989 -13.216 -27.766 1.00 0.00 H -ATOM 4554 HG21 THR A 289 -33.686 -14.308 -28.741 1.00 0.00 H -ATOM 4555 HG22 THR A 289 -34.430 -14.642 -27.325 1.00 0.00 H -ATOM 4556 HG23 THR A 289 -34.558 -13.153 -27.984 1.00 0.00 H -ATOM 4557 HG1 THR A 289 -32.216 -11.777 -26.143 1.00 0.00 H -ATOM 4558 N ASN A 290 -33.671 -14.608 -24.316 1.00 0.00 N -ATOM 4559 CA ASN A 290 -34.869 -15.047 -23.585 1.00 0.00 C -ATOM 4560 C ASN A 290 -36.154 -14.482 -24.222 1.00 0.00 C -ATOM 4561 O ASN A 290 -36.081 -13.584 -25.071 1.00 0.00 O -ATOM 4562 CB ASN A 290 -34.800 -14.654 -22.106 1.00 0.00 C -ATOM 4563 CG ASN A 290 -33.667 -15.366 -21.351 1.00 0.00 C -ATOM 4564 H ASN A 290 -33.144 -13.749 -24.081 1.00 0.00 H -ATOM 4565 HA ASN A 290 -34.919 -16.047 -23.671 1.00 0.00 H -ATOM 4566 HB2 ASN A 290 -34.645 -13.673 -22.044 1.00 0.00 H -ATOM 4567 HB3 ASN A 290 -35.662 -14.896 -21.672 1.00 0.00 H -ATOM 4568 OD1 ASN A 290 -32.695 -14.737 -20.940 1.00 0.00 O -ATOM 4569 ND2 ASN A 290 -33.795 -16.676 -21.163 1.00 0.00 N -ATOM 4570 HD22 ASN A 290 -34.610 -17.143 -21.520 1.00 0.00 H -ATOM 4571 HD21 ASN A 290 -33.095 -17.187 -20.677 1.00 0.00 H -ATOM 4572 N PHE A 291 -37.310 -15.035 -23.827 1.00 0.00 N -ATOM 4573 CA PHE A 291 -38.625 -14.533 -24.222 1.00 0.00 C -ATOM 4574 C PHE A 291 -39.653 -15.068 -23.241 1.00 0.00 C -ATOM 4575 O PHE A 291 -39.334 -15.846 -22.338 1.00 0.00 O -ATOM 4576 CB PHE A 291 -39.002 -14.906 -25.667 1.00 0.00 C -ATOM 4577 CG PHE A 291 -39.284 -16.392 -25.898 1.00 0.00 C -ATOM 4578 CD1 PHE A 291 -38.279 -17.253 -26.277 1.00 0.00 C -ATOM 4579 CD2 PHE A 291 -40.564 -16.899 -25.783 1.00 0.00 C -ATOM 4580 CE1 PHE A 291 -38.538 -18.593 -26.516 1.00 0.00 C -ATOM 4581 CE2 PHE A 291 -40.828 -18.245 -26.013 1.00 0.00 C -ATOM 4582 CZ PHE A 291 -39.818 -19.084 -26.382 1.00 0.00 C -ATOM 4583 H PHE A 291 -37.185 -15.870 -23.202 1.00 0.00 H -ATOM 4584 HA PHE A 291 -38.603 -13.543 -24.111 1.00 0.00 H -ATOM 4585 HB2 PHE A 291 -39.823 -14.408 -25.907 1.00 0.00 H -ATOM 4586 HB3 PHE A 291 -38.247 -14.653 -26.254 1.00 0.00 H -ATOM 4587 HD1 PHE A 291 -37.343 -16.914 -26.383 1.00 0.00 H -ATOM 4588 HD2 PHE A 291 -41.319 -16.289 -25.528 1.00 0.00 H -ATOM 4589 HE1 PHE A 291 -37.780 -19.202 -26.790 1.00 0.00 H -ATOM 4590 HE2 PHE A 291 -41.779 -18.586 -25.903 1.00 0.00 H -ATOM 4591 HZ PHE A 291 -39.996 -20.056 -26.557 1.00 0.00 H -ATOM 4592 N ALA A 292 -40.902 -14.672 -23.416 1.00 0.00 N -ATOM 4593 CA ALA A 292 -41.889 -14.975 -22.394 1.00 0.00 C -ATOM 4594 C ALA A 292 -43.236 -15.249 -23.039 1.00 0.00 C -ATOM 4595 O ALA A 292 -43.430 -14.947 -24.218 1.00 0.00 O -ATOM 4596 CB ALA A 292 -41.987 -13.794 -21.389 1.00 0.00 C -ATOM 4597 H ALA A 292 -41.098 -14.165 -24.282 1.00 0.00 H -ATOM 4598 HA ALA A 292 -41.599 -15.796 -21.894 1.00 0.00 H -ATOM 4599 HB1 ALA A 292 -42.837 -13.305 -21.555 1.00 0.00 H -ATOM 4600 HB2 ALA A 292 -41.975 -14.161 -20.465 1.00 0.00 H -ATOM 4601 HB3 ALA A 292 -41.209 -13.191 -21.530 1.00 0.00 H -ATOM 4602 N THR A 293 -44.154 -15.861 -22.287 1.00 0.00 N -ATOM 4603 CA THR A 293 -45.579 -15.966 -22.689 1.00 0.00 C -ATOM 4604 C THR A 293 -46.426 -15.724 -21.455 1.00 0.00 C -ATOM 4605 O THR A 293 -45.871 -15.560 -20.367 1.00 0.00 O -ATOM 4606 CB THR A 293 -45.926 -17.337 -23.291 1.00 0.00 C -ATOM 4607 OG1 THR A 293 -45.810 -18.320 -22.262 1.00 0.00 O -ATOM 4608 CG2 THR A 293 -44.972 -17.697 -24.396 1.00 0.00 C -ATOM 4609 H THR A 293 -43.793 -16.259 -21.396 1.00 0.00 H -ATOM 4610 HA THR A 293 -45.763 -15.253 -23.354 1.00 0.00 H -ATOM 4611 HB THR A 293 -46.890 -17.320 -23.611 1.00 0.00 H -ATOM 4612 HG21 THR A 293 -44.685 -16.871 -24.892 1.00 0.00 H -ATOM 4613 HG22 THR A 293 -44.155 -18.146 -24.019 1.00 0.00 H -ATOM 4614 HG23 THR A 293 -45.412 -18.325 -25.046 1.00 0.00 H -ATOM 4615 HG1 THR A 293 -46.689 -18.790 -22.123 1.00 0.00 H -ATOM 4616 N ARG A 294 -47.753 -15.760 -21.585 1.00 0.00 N -ATOM 4617 CA ARG A 294 -48.612 -15.452 -20.433 1.00 0.00 C -ATOM 4618 C ARG A 294 -48.394 -16.485 -19.337 1.00 0.00 C -ATOM 4619 O ARG A 294 -48.434 -16.152 -18.138 1.00 0.00 O -ATOM 4620 CB ARG A 294 -50.095 -15.386 -20.832 1.00 0.00 C -ATOM 4621 CG ARG A 294 -50.369 -14.381 -21.949 1.00 0.00 C -ATOM 4622 CD ARG A 294 -51.751 -13.706 -21.884 1.00 0.00 C -ATOM 4623 NE ARG A 294 -52.888 -14.623 -21.829 1.00 0.00 N -ATOM 4624 CZ ARG A 294 -53.661 -14.798 -20.755 1.00 0.00 C -ATOM 4625 NH1 ARG A 294 -53.414 -14.117 -19.637 1.00 0.00 N -ATOM 4626 NH2 ARG A 294 -54.684 -15.652 -20.794 1.00 0.00 N -ATOM 4627 H ARG A 294 -48.105 -16.009 -22.514 1.00 0.00 H -ATOM 4628 HA ARG A 294 -48.363 -14.548 -20.081 1.00 0.00 H -ATOM 4629 HB2 ARG A 294 -50.371 -16.282 -21.149 1.00 0.00 H -ATOM 4630 HB3 ARG A 294 -50.618 -15.113 -20.038 1.00 0.00 H -ATOM 4631 HG2 ARG A 294 -49.674 -13.652 -21.921 1.00 0.00 H -ATOM 4632 HG3 ARG A 294 -50.301 -14.846 -22.840 1.00 0.00 H -ATOM 4633 HD2 ARG A 294 -51.760 -13.116 -21.067 1.00 0.00 H -ATOM 4634 HD3 ARG A 294 -51.836 -13.118 -22.699 1.00 0.00 H -ATOM 4635 HE ARG A 294 -53.103 -15.158 -22.653 1.00 0.00 H -ATOM 4636 HH11 ARG A 294 -52.670 -13.459 -19.591 1.00 0.00 H -ATOM 4637 HH12 ARG A 294 -53.991 -14.271 -18.827 1.00 0.00 H -ATOM 4638 HH21 ARG A 294 -54.875 -16.145 -21.647 1.00 0.00 H -ATOM 4639 HH22 ARG A 294 -55.249 -15.796 -19.990 1.00 0.00 H -ATOM 4640 N ARG A 295 -48.158 -17.733 -19.748 1.00 0.00 N -ATOM 4641 CA ARG A 295 -47.827 -18.812 -18.809 1.00 0.00 C -ATOM 4642 C ARG A 295 -46.566 -18.515 -18.000 1.00 0.00 C -ATOM 4643 O ARG A 295 -46.466 -18.886 -16.843 1.00 0.00 O -ATOM 4644 CB ARG A 295 -47.647 -20.142 -19.563 1.00 0.00 C -ATOM 4645 CG ARG A 295 -47.641 -21.376 -18.664 1.00 0.00 C -ATOM 4646 CD ARG A 295 -47.704 -22.701 -19.452 1.00 0.00 C -ATOM 4647 NE ARG A 295 -46.458 -23.011 -20.125 1.00 0.00 N -ATOM 4648 CZ ARG A 295 -45.451 -23.635 -19.530 1.00 0.00 C -ATOM 4649 NH1 ARG A 295 -45.559 -23.984 -18.264 1.00 0.00 N -ATOM 4650 NH2 ARG A 295 -44.322 -23.857 -20.181 1.00 0.00 N -ATOM 4651 H ARG A 295 -48.228 -17.873 -20.774 1.00 0.00 H -ATOM 4652 HA ARG A 295 -48.601 -18.929 -18.168 1.00 0.00 H -ATOM 4653 HB2 ARG A 295 -48.397 -20.235 -20.209 1.00 0.00 H -ATOM 4654 HB3 ARG A 295 -46.778 -20.108 -20.046 1.00 0.00 H -ATOM 4655 HG2 ARG A 295 -46.803 -21.389 -18.118 1.00 0.00 H -ATOM 4656 HG3 ARG A 295 -48.434 -21.350 -18.054 1.00 0.00 H -ATOM 4657 HD2 ARG A 295 -47.927 -23.424 -18.800 1.00 0.00 H -ATOM 4658 HD3 ARG A 295 -48.439 -22.612 -20.122 1.00 0.00 H -ATOM 4659 HE ARG A 295 -46.351 -22.742 -21.083 1.00 0.00 H -ATOM 4660 HH11 ARG A 295 -46.386 -23.812 -17.736 1.00 0.00 H -ATOM 4661 HH12 ARG A 295 -44.779 -24.444 -17.806 1.00 0.00 H -ATOM 4662 HH21 ARG A 295 -44.239 -23.566 -21.140 1.00 0.00 H -ATOM 4663 HH22 ARG A 295 -43.557 -24.310 -19.730 1.00 0.00 H -ATOM 4664 N TRP A 296 -45.594 -17.835 -18.593 1.00 0.00 N -ATOM 4665 CA TRP A 296 -44.371 -17.548 -17.835 1.00 0.00 C -ATOM 4666 C TRP A 296 -44.612 -16.770 -16.557 1.00 0.00 C -ATOM 4667 O TRP A 296 -43.931 -16.977 -15.555 1.00 0.00 O -ATOM 4668 CB TRP A 296 -43.377 -16.766 -18.678 1.00 0.00 C -ATOM 4669 CG TRP A 296 -42.317 -16.155 -17.840 1.00 0.00 C -ATOM 4670 CD1 TRP A 296 -41.271 -16.799 -17.235 1.00 0.00 C -ATOM 4671 CD2 TRP A 296 -42.226 -14.785 -17.455 1.00 0.00 C -ATOM 4672 NE1 TRP A 296 -40.522 -15.902 -16.515 1.00 0.00 N -ATOM 4673 CE2 TRP A 296 -41.084 -14.655 -16.638 1.00 0.00 C -ATOM 4674 CE3 TRP A 296 -42.985 -13.649 -17.736 1.00 0.00 C -ATOM 4675 CZ2 TRP A 296 -40.681 -13.430 -16.099 1.00 0.00 C -ATOM 4676 CZ3 TRP A 296 -42.576 -12.423 -17.205 1.00 0.00 C -ATOM 4677 CH2 TRP A 296 -41.438 -12.330 -16.401 1.00 0.00 C -ATOM 4678 H TRP A 296 -45.758 -17.548 -19.554 1.00 0.00 H -ATOM 4679 HA TRP A 296 -43.958 -18.442 -17.580 1.00 0.00 H -ATOM 4680 HB2 TRP A 296 -42.940 -17.381 -19.314 1.00 0.00 H -ATOM 4681 HB3 TRP A 296 -43.852 -16.036 -19.142 1.00 0.00 H -ATOM 4682 HD1 TRP A 296 -41.082 -17.775 -17.307 1.00 0.00 H -ATOM 4683 HE1 TRP A 296 -39.702 -16.117 -15.987 1.00 0.00 H -ATOM 4684 HE3 TRP A 296 -43.802 -13.697 -18.302 1.00 0.00 H -ATOM 4685 HZ2 TRP A 296 -39.867 -13.378 -15.515 1.00 0.00 H -ATOM 4686 HZ3 TRP A 296 -43.112 -11.611 -17.409 1.00 0.00 H -ATOM 4687 HH2 TRP A 296 -41.175 -11.432 -16.040 1.00 0.00 H -ATOM 4688 N ILE A 297 -45.586 -15.869 -16.586 1.00 0.00 N -ATOM 4689 CA ILE A 297 -45.748 -14.877 -15.518 1.00 0.00 C -ATOM 4690 C ILE A 297 -45.750 -15.458 -14.098 1.00 0.00 C -ATOM 4691 O ILE A 297 -45.096 -14.927 -13.195 1.00 0.00 O -ATOM 4692 CB ILE A 297 -47.049 -14.073 -15.755 1.00 0.00 C -ATOM 4693 CG1 ILE A 297 -46.882 -13.217 -17.018 1.00 0.00 C -ATOM 4694 CG2 ILE A 297 -47.391 -13.234 -14.535 1.00 0.00 C -ATOM 4695 CD1 ILE A 297 -48.051 -12.340 -17.328 1.00 0.00 C -ATOM 4696 H ILE A 297 -46.212 -15.923 -17.411 1.00 0.00 H -ATOM 4697 HA ILE A 297 -44.937 -14.266 -15.576 1.00 0.00 H -ATOM 4698 HB ILE A 297 -47.779 -14.717 -15.915 1.00 0.00 H -ATOM 4699 HG12 ILE A 297 -46.061 -12.652 -16.902 1.00 0.00 H -ATOM 4700 HG13 ILE A 297 -46.722 -13.839 -17.789 1.00 0.00 H -ATOM 4701 HG21 ILE A 297 -48.248 -12.746 -14.694 1.00 0.00 H -ATOM 4702 HG22 ILE A 297 -47.491 -13.828 -13.738 1.00 0.00 H -ATOM 4703 HG23 ILE A 297 -46.660 -12.574 -14.367 1.00 0.00 H -ATOM 4704 HD11 ILE A 297 -48.212 -11.706 -16.569 1.00 0.00 H -ATOM 4705 HD12 ILE A 297 -47.871 -11.814 -18.162 1.00 0.00 H -ATOM 4706 HD13 ILE A 297 -48.870 -12.900 -17.466 1.00 0.00 H -ATOM 4707 N GLU A 298 -46.500 -16.531 -13.883 1.00 0.00 N -ATOM 4708 CA GLU A 298 -46.569 -17.114 -12.545 1.00 0.00 C -ATOM 4709 C GLU A 298 -45.209 -17.689 -12.127 1.00 0.00 C -ATOM 4710 O GLU A 298 -44.839 -17.692 -10.953 1.00 0.00 O -ATOM 4711 CB GLU A 298 -47.665 -18.187 -12.480 1.00 0.00 C -ATOM 4712 CG GLU A 298 -48.042 -18.530 -11.041 1.00 0.00 C -ATOM 4713 CD GLU A 298 -48.643 -17.328 -10.291 1.00 0.00 C -ATOM 4714 OE1 GLU A 298 -49.526 -16.645 -10.872 1.00 0.00 O -ATOM 4715 OE2 GLU A 298 -48.246 -17.071 -9.118 1.00 0.00 O -ATOM 4716 H GLU A 298 -47.003 -16.898 -14.698 1.00 0.00 H -ATOM 4717 HA GLU A 298 -46.849 -16.412 -11.882 1.00 0.00 H -ATOM 4718 HB2 GLU A 298 -48.459 -17.829 -12.917 1.00 0.00 H -ATOM 4719 HB3 GLU A 298 -47.317 -18.995 -12.896 1.00 0.00 H -ATOM 4720 HG2 GLU A 298 -48.724 -19.231 -11.057 1.00 0.00 H -ATOM 4721 HG3 GLU A 298 -47.232 -18.794 -10.560 1.00 0.00 H -ATOM 4722 N TYR A 299 -44.479 -18.207 -13.101 1.00 0.00 N -ATOM 4723 CA TYR A 299 -43.127 -18.637 -12.844 1.00 0.00 C -ATOM 4724 C TYR A 299 -42.333 -17.397 -12.431 1.00 0.00 C -ATOM 4725 O TYR A 299 -41.566 -17.426 -11.466 1.00 0.00 O -ATOM 4726 CB TYR A 299 -42.526 -19.303 -14.088 1.00 0.00 C -ATOM 4727 CG TYR A 299 -43.072 -20.669 -14.384 1.00 0.00 C -ATOM 4728 CD1 TYR A 299 -44.197 -20.839 -15.177 1.00 0.00 C -ATOM 4729 CD2 TYR A 299 -42.443 -21.801 -13.887 1.00 0.00 C -ATOM 4730 CE1 TYR A 299 -44.690 -22.120 -15.458 1.00 0.00 C -ATOM 4731 CE2 TYR A 299 -42.910 -23.072 -14.172 1.00 0.00 C -ATOM 4732 CZ TYR A 299 -44.031 -23.227 -14.952 1.00 0.00 C -ATOM 4733 OH TYR A 299 -44.483 -24.501 -15.213 1.00 0.00 O -ATOM 4734 H TYR A 299 -44.947 -18.271 -14.019 1.00 0.00 H -ATOM 4735 HA TYR A 299 -43.127 -19.269 -12.077 1.00 0.00 H -ATOM 4736 HB2 TYR A 299 -42.708 -18.710 -14.872 1.00 0.00 H -ATOM 4737 HB3 TYR A 299 -41.539 -19.379 -13.949 1.00 0.00 H -ATOM 4738 HD1 TYR A 299 -44.669 -20.045 -15.556 1.00 0.00 H -ATOM 4739 HD2 TYR A 299 -41.630 -21.696 -13.309 1.00 0.00 H -ATOM 4740 HE1 TYR A 299 -45.508 -22.226 -16.019 1.00 0.00 H -ATOM 4741 HE2 TYR A 299 -42.431 -23.875 -13.810 1.00 0.00 H -ATOM 4742 HH TYR A 299 -44.189 -24.772 -16.128 1.00 0.00 H -ATOM 4743 N GLY A 300 -42.576 -16.295 -13.141 1.00 0.00 N -ATOM 4744 CA GLY A 300 -41.847 -15.062 -12.886 1.00 0.00 C -ATOM 4745 C GLY A 300 -41.989 -14.649 -11.445 1.00 0.00 C -ATOM 4746 O GLY A 300 -40.995 -14.288 -10.797 1.00 0.00 O -ATOM 4747 H GLY A 300 -43.307 -16.395 -13.866 1.00 0.00 H -ATOM 4748 HA2 GLY A 300 -40.873 -15.199 -13.106 1.00 0.00 H -ATOM 4749 HA3 GLY A 300 -42.204 -14.334 -13.485 1.00 0.00 H -ATOM 4750 N LYS A 301 -43.222 -14.768 -10.939 1.00 0.00 N -ATOM 4751 CA LYS A 301 -43.571 -14.356 -9.576 1.00 0.00 C -ATOM 4752 C LYS A 301 -42.969 -15.227 -8.483 1.00 0.00 C -ATOM 4753 O LYS A 301 -42.770 -14.766 -7.358 1.00 0.00 O -ATOM 4754 CB LYS A 301 -45.090 -14.331 -9.419 1.00 0.00 C -ATOM 4755 CG LYS A 301 -45.764 -13.243 -10.241 1.00 0.00 C -ATOM 4756 CD LYS A 301 -47.229 -13.575 -10.535 1.00 0.00 C -ATOM 4757 CE LYS A 301 -48.034 -13.737 -9.270 1.00 0.00 C -ATOM 4758 NZ LYS A 301 -49.463 -14.011 -9.592 1.00 0.00 N -ATOM 4759 H LYS A 301 -43.917 -15.182 -11.602 1.00 0.00 H -ATOM 4760 HA LYS A 301 -43.252 -13.396 -9.439 1.00 0.00 H -ATOM 4761 HB2 LYS A 301 -45.449 -15.212 -9.711 1.00 0.00 H -ATOM 4762 HB3 LYS A 301 -45.302 -14.176 -8.458 1.00 0.00 H -ATOM 4763 HG2 LYS A 301 -45.728 -12.380 -9.736 1.00 0.00 H -ATOM 4764 HG3 LYS A 301 -45.280 -13.139 -11.110 1.00 0.00 H -ATOM 4765 HD2 LYS A 301 -47.617 -12.832 -11.075 1.00 0.00 H -ATOM 4766 HD3 LYS A 301 -47.262 -14.426 -11.052 1.00 0.00 H -ATOM 4767 HE2 LYS A 301 -47.667 -14.500 -8.740 1.00 0.00 H -ATOM 4768 HE3 LYS A 301 -47.977 -12.897 -8.731 1.00 0.00 H -ATOM 4769 HZ1 LYS A 301 -49.754 -14.843 -9.122 1.00 0.00 H -ATOM 4770 HZ2 LYS A 301 -50.024 -13.241 -9.289 1.00 0.00 H -ATOM 4771 HZ3 LYS A 301 -49.562 -14.131 -10.579 1.00 0.00 H -ATOM 4772 N GLN A 302 -42.727 -16.499 -8.783 1.00 0.00 N -ATOM 4773 CA GLN A 302 -42.298 -17.423 -7.736 1.00 0.00 C -ATOM 4774 C GLN A 302 -40.836 -17.808 -7.841 1.00 0.00 C -ATOM 4775 O GLN A 302 -40.304 -18.501 -6.961 1.00 0.00 O -ATOM 4776 CB GLN A 302 -43.154 -18.680 -7.768 1.00 0.00 C -ATOM 4777 CG GLN A 302 -44.635 -18.385 -7.762 1.00 0.00 C -ATOM 4778 CD GLN A 302 -45.476 -19.639 -7.688 1.00 0.00 C -ATOM 4779 H GLN A 302 -42.861 -16.761 -9.765 1.00 0.00 H -ATOM 4780 HA GLN A 302 -42.435 -16.960 -6.842 1.00 0.00 H -ATOM 4781 HB2 GLN A 302 -42.940 -19.195 -8.597 1.00 0.00 H -ATOM 4782 HB3 GLN A 302 -42.941 -19.236 -6.964 1.00 0.00 H -ATOM 4783 HG2 GLN A 302 -44.848 -17.812 -6.970 1.00 0.00 H -ATOM 4784 HG3 GLN A 302 -44.871 -17.892 -8.601 1.00 0.00 H -ATOM 4785 OE1 GLN A 302 -44.962 -20.735 -7.461 1.00 0.00 O -ATOM 4786 NE2 GLN A 302 -46.781 -19.488 -7.908 1.00 0.00 N -ATOM 4787 HE21 GLN A 302 -47.409 -20.288 -7.889 1.00 0.00 H -ATOM 4788 HE22 GLN A 302 -47.142 -18.555 -8.096 1.00 0.00 H -ATOM 4789 N ALA A 303 -40.188 -17.385 -8.919 1.00 0.00 N -ATOM 4790 CA ALA A 303 -38.792 -17.776 -9.138 1.00 0.00 C -ATOM 4791 C ALA A 303 -37.941 -17.389 -7.935 1.00 0.00 C -ATOM 4792 O ALA A 303 -38.100 -16.314 -7.375 1.00 0.00 O -ATOM 4793 CB ALA A 303 -38.248 -17.141 -10.398 1.00 0.00 C -ATOM 4794 H ALA A 303 -40.723 -16.787 -9.559 1.00 0.00 H -ATOM 4795 HA ALA A 303 -38.752 -18.772 -9.255 1.00 0.00 H -ATOM 4796 HB1 ALA A 303 -38.954 -16.572 -10.823 1.00 0.00 H -ATOM 4797 HB2 ALA A 303 -37.456 -16.571 -10.175 1.00 0.00 H -ATOM 4798 HB3 ALA A 303 -37.969 -17.854 -11.044 1.00 0.00 H -ATOM 4799 N VAL A 304 -37.104 -18.315 -7.489 1.00 0.00 N -ATOM 4800 CA VAL A 304 -36.152 -18.044 -6.422 1.00 0.00 C -ATOM 4801 C VAL A 304 -34.856 -17.544 -7.072 1.00 0.00 C -ATOM 4802 O VAL A 304 -34.311 -18.194 -7.973 1.00 0.00 O -ATOM 4803 CB VAL A 304 -35.903 -19.307 -5.554 1.00 0.00 C -ATOM 4804 CG1 VAL A 304 -35.063 -18.979 -4.326 1.00 0.00 C -ATOM 4805 CG2 VAL A 304 -37.231 -19.931 -5.149 1.00 0.00 C -ATOM 4806 H VAL A 304 -37.186 -19.240 -7.961 1.00 0.00 H -ATOM 4807 HA VAL A 304 -36.510 -17.310 -5.856 1.00 0.00 H -ATOM 4808 HB VAL A 304 -35.378 -19.949 -6.106 1.00 0.00 H -ATOM 4809 HG11 VAL A 304 -34.187 -18.593 -4.615 1.00 0.00 H -ATOM 4810 HG12 VAL A 304 -35.548 -18.315 -3.758 1.00 0.00 H -ATOM 4811 HG13 VAL A 304 -34.902 -19.814 -3.800 1.00 0.00 H -ATOM 4812 HG21 VAL A 304 -37.945 -19.623 -5.777 1.00 0.00 H -ATOM 4813 HG22 VAL A 304 -37.153 -20.927 -5.189 1.00 0.00 H -ATOM 4814 HG23 VAL A 304 -37.458 -19.648 -4.217 1.00 0.00 H -ATOM 4815 N LEU A 305 -34.378 -16.380 -6.642 1.00 0.00 N -ATOM 4816 CA LEU A 305 -33.197 -15.773 -7.263 1.00 0.00 C -ATOM 4817 C LEU A 305 -31.963 -15.842 -6.374 1.00 0.00 C -ATOM 4818 O LEU A 305 -32.050 -16.098 -5.163 1.00 0.00 O -ATOM 4819 CB LEU A 305 -33.475 -14.314 -7.637 1.00 0.00 C -ATOM 4820 CG LEU A 305 -34.694 -14.137 -8.541 1.00 0.00 C -ATOM 4821 CD1 LEU A 305 -34.912 -12.671 -8.809 1.00 0.00 C -ATOM 4822 CD2 LEU A 305 -34.580 -14.945 -9.851 1.00 0.00 C -ATOM 4823 H LEU A 305 -34.894 -15.953 -5.857 1.00 0.00 H -ATOM 4824 HA LEU A 305 -33.000 -16.271 -8.123 1.00 0.00 H -ATOM 4825 HB2 LEU A 305 -33.645 -13.814 -6.805 1.00 0.00 H -ATOM 4826 HB3 LEU A 305 -32.691 -13.969 -8.121 1.00 0.00 H -ATOM 4827 HG LEU A 305 -35.493 -14.520 -8.083 1.00 0.00 H -ATOM 4828 HD11 LEU A 305 -34.106 -12.282 -9.262 1.00 0.00 H -ATOM 4829 HD12 LEU A 305 -35.711 -12.547 -9.402 1.00 0.00 H -ATOM 4830 HD13 LEU A 305 -35.068 -12.185 -7.946 1.00 0.00 H -ATOM 4831 HD21 LEU A 305 -34.495 -15.913 -9.628 1.00 0.00 H -ATOM 4832 HD22 LEU A 305 -35.399 -14.792 -10.398 1.00 0.00 H -ATOM 4833 HD23 LEU A 305 -33.774 -14.639 -10.351 1.00 0.00 H -ATOM 4834 N CYS A 306 -30.809 -15.620 -7.000 1.00 0.00 N -ATOM 4835 CA CYS A 306 -29.535 -15.593 -6.293 1.00 0.00 C -ATOM 4836 C CYS A 306 -29.593 -14.565 -5.165 1.00 0.00 C -ATOM 4837 O CYS A 306 -30.077 -13.439 -5.357 1.00 0.00 O -ATOM 4838 CB CYS A 306 -28.410 -15.276 -7.272 1.00 0.00 C -ATOM 4839 SG CYS A 306 -26.782 -15.149 -6.546 1.00 0.00 S -ATOM 4840 H CYS A 306 -30.897 -15.469 -8.027 1.00 0.00 H -ATOM 4841 HA CYS A 306 -29.380 -16.494 -5.884 1.00 0.00 H -ATOM 4842 HB2 CYS A 306 -28.397 -16.000 -7.969 1.00 0.00 H -ATOM 4843 HB3 CYS A 306 -28.632 -14.404 -7.721 1.00 0.00 H -ATOM 4844 HG CYS A 306 -26.211 -14.529 -7.091 1.00 0.00 H -ATOM 4845 N SER A 307 -29.111 -14.961 -3.991 1.00 0.00 N -ATOM 4846 CA SER A 307 -29.217 -14.123 -2.798 1.00 0.00 C -ATOM 4847 C SER A 307 -27.884 -13.542 -2.304 1.00 0.00 C -ATOM 4848 O SER A 307 -27.856 -12.873 -1.282 1.00 0.00 O -ATOM 4849 CB SER A 307 -29.832 -14.931 -1.659 1.00 0.00 C -ATOM 4850 OG SER A 307 -28.911 -15.920 -1.219 1.00 0.00 O -ATOM 4851 H SER A 307 -28.663 -15.896 -3.995 1.00 0.00 H -ATOM 4852 HA SER A 307 -29.828 -13.338 -3.020 1.00 0.00 H -ATOM 4853 HB2 SER A 307 -30.036 -14.323 -0.905 1.00 0.00 H -ATOM 4854 HB3 SER A 307 -30.652 -15.379 -1.987 1.00 0.00 H -ATOM 4855 HG SER A 307 -28.032 -15.778 -1.670 1.00 0.00 H -ATOM 4856 N CYS A 308 -26.785 -13.786 -3.016 1.00 0.00 N -ATOM 4857 CA CYS A 308 -25.475 -13.516 -2.434 1.00 0.00 C -ATOM 4858 C CYS A 308 -24.590 -12.584 -3.245 1.00 0.00 C -ATOM 4859 O CYS A 308 -23.457 -12.314 -2.847 1.00 0.00 O -ATOM 4860 CB CYS A 308 -24.712 -14.830 -2.251 1.00 0.00 C -ATOM 4861 SG CYS A 308 -24.057 -15.493 -3.812 1.00 0.00 S -ATOM 4862 H CYS A 308 -26.936 -14.160 -3.957 1.00 0.00 H -ATOM 4863 HA CYS A 308 -25.622 -13.090 -1.515 1.00 0.00 H -ATOM 4864 HB2 CYS A 308 -23.949 -14.666 -1.641 1.00 0.00 H -ATOM 4865 HB3 CYS A 308 -25.333 -15.501 -1.868 1.00 0.00 H -ATOM 4866 HG CYS A 308 -24.796 -15.549 -4.480 1.00 0.00 H -ATOM 4867 N ARG A 309 -25.067 -12.133 -4.398 1.00 0.00 N -ATOM 4868 CA ARG A 309 -24.305 -11.176 -5.187 1.00 0.00 C -ATOM 4869 C ARG A 309 -25.210 -10.161 -5.871 1.00 0.00 C -ATOM 4870 O ARG A 309 -26.404 -10.401 -6.056 1.00 0.00 O -ATOM 4871 CB ARG A 309 -23.426 -11.892 -6.215 1.00 0.00 C -ATOM 4872 CG ARG A 309 -24.144 -12.839 -7.141 1.00 0.00 C -ATOM 4873 CD ARG A 309 -23.147 -13.670 -7.940 1.00 0.00 C -ATOM 4874 NE ARG A 309 -22.288 -14.447 -7.046 1.00 0.00 N -ATOM 4875 CZ ARG A 309 -21.638 -15.562 -7.381 1.00 0.00 C -ATOM 4876 NH1 ARG A 309 -21.741 -16.067 -8.608 1.00 0.00 N -ATOM 4877 NH2 ARG A 309 -20.879 -16.174 -6.477 1.00 0.00 N -ATOM 4878 H ARG A 309 -25.987 -12.506 -4.674 1.00 0.00 H -ATOM 4879 HA ARG A 309 -23.671 -10.681 -4.575 1.00 0.00 H -ATOM 4880 HB2 ARG A 309 -22.971 -11.191 -6.772 1.00 0.00 H -ATOM 4881 HB3 ARG A 309 -22.727 -12.411 -5.714 1.00 0.00 H -ATOM 4882 HG2 ARG A 309 -24.711 -13.464 -6.615 1.00 0.00 H -ATOM 4883 HG3 ARG A 309 -24.700 -12.326 -7.786 1.00 0.00 H -ATOM 4884 HD2 ARG A 309 -23.657 -14.286 -8.524 1.00 0.00 H -ATOM 4885 HD3 ARG A 309 -22.590 -13.050 -8.476 1.00 0.00 H -ATOM 4886 HE ARG A 309 -22.178 -14.112 -6.097 1.00 0.00 H -ATOM 4887 HH11 ARG A 309 -22.291 -15.606 -9.301 1.00 0.00 H -ATOM 4888 HH12 ARG A 309 -21.260 -16.917 -8.837 1.00 0.00 H -ATOM 4889 HH21 ARG A 309 -20.785 -15.785 -5.559 1.00 0.00 H -ATOM 4890 HH22 ARG A 309 -20.403 -17.020 -6.713 1.00 0.00 H -ATOM 4891 N LYS A 310 -24.632 -9.014 -6.213 1.00 0.00 N -ATOM 4892 CA LYS A 310 -25.344 -7.962 -6.924 1.00 0.00 C -ATOM 4893 C LYS A 310 -25.205 -8.240 -8.427 1.00 0.00 C -ATOM 4894 O LYS A 310 -24.660 -9.278 -8.817 1.00 0.00 O -ATOM 4895 CB LYS A 310 -24.800 -6.583 -6.548 1.00 0.00 C -ATOM 4896 CG LYS A 310 -24.916 -6.238 -5.069 1.00 0.00 C -ATOM 4897 CD LYS A 310 -24.360 -4.857 -4.769 1.00 0.00 C -ATOM 4898 CE LYS A 310 -24.464 -4.493 -3.307 1.00 0.00 C -ATOM 4899 NZ LYS A 310 -23.908 -3.138 -3.062 1.00 0.00 N -ATOM 4900 H LYS A 310 -23.630 -8.935 -5.929 1.00 0.00 H -ATOM 4901 HA LYS A 310 -26.308 -7.995 -6.684 1.00 0.00 H -ATOM 4902 HB2 LYS A 310 -23.833 -6.548 -6.802 1.00 0.00 H -ATOM 4903 HB3 LYS A 310 -25.305 -5.895 -7.071 1.00 0.00 H -ATOM 4904 HG2 LYS A 310 -25.882 -6.263 -4.804 1.00 0.00 H -ATOM 4905 HG3 LYS A 310 -24.409 -6.916 -4.535 1.00 0.00 H -ATOM 4906 HD2 LYS A 310 -23.395 -4.836 -5.037 1.00 0.00 H -ATOM 4907 HD3 LYS A 310 -24.868 -4.182 -5.305 1.00 0.00 H -ATOM 4908 HE2 LYS A 310 -25.426 -4.508 -3.032 1.00 0.00 H -ATOM 4909 HE3 LYS A 310 -23.954 -5.161 -2.764 1.00 0.00 H -ATOM 4910 HZ1 LYS A 310 -22.925 -3.143 -3.244 1.00 0.00 H -ATOM 4911 HZ2 LYS A 310 -24.356 -2.480 -3.667 1.00 0.00 H -ATOM 4912 HZ3 LYS A 310 -24.069 -2.879 -2.109 1.00 0.00 H -ATOM 4913 N ASP A 311 -25.668 -7.305 -9.254 1.00 0.00 N -ATOM 4914 CA ASP A 311 -25.715 -7.459 -10.715 1.00 0.00 C -ATOM 4915 C ASP A 311 -26.250 -8.836 -11.137 1.00 0.00 C -ATOM 4916 O ASP A 311 -25.723 -9.478 -12.054 1.00 0.00 O -ATOM 4917 CB ASP A 311 -24.330 -7.226 -11.326 1.00 0.00 C -ATOM 4918 CG ASP A 311 -23.764 -5.845 -11.058 1.00 0.00 C -ATOM 4919 OD1 ASP A 311 -24.418 -5.016 -10.392 1.00 0.00 O -ATOM 4920 OD2 ASP A 311 -22.635 -5.606 -11.519 1.00 0.00 O -ATOM 4921 H ASP A 311 -26.002 -6.434 -8.771 1.00 0.00 H -ATOM 4922 HA ASP A 311 -26.367 -6.772 -11.065 1.00 0.00 H -ATOM 4923 HB2 ASP A 311 -23.708 -7.906 -10.943 1.00 0.00 H -ATOM 4924 HB3 ASP A 311 -24.404 -7.356 -12.313 1.00 0.00 H -ATOM 4925 N MET A 312 -27.312 -9.272 -10.467 1.00 0.00 N -ATOM 4926 CA MET A 312 -27.992 -10.498 -10.837 1.00 0.00 C -ATOM 4927 C MET A 312 -29.264 -10.087 -11.563 1.00 0.00 C -ATOM 4928 O MET A 312 -29.923 -9.119 -11.159 1.00 0.00 O -ATOM 4929 CB MET A 312 -28.304 -11.353 -9.613 1.00 0.00 C -ATOM 4930 CG MET A 312 -27.077 -12.023 -9.028 1.00 0.00 C -ATOM 4931 SD MET A 312 -25.790 -12.394 -10.247 1.00 0.00 S -ATOM 4932 CE MET A 312 -25.907 -14.184 -10.361 1.00 0.00 C -ATOM 4933 H MET A 312 -27.603 -8.668 -9.673 1.00 0.00 H -ATOM 4934 HA MET A 312 -27.421 -10.997 -11.475 1.00 0.00 H -ATOM 4935 HB2 MET A 312 -28.720 -10.772 -8.905 1.00 0.00 H -ATOM 4936 HB3 MET A 312 -28.965 -12.066 -9.871 1.00 0.00 H -ATOM 4937 HG2 MET A 312 -26.701 -11.421 -8.280 1.00 0.00 H -ATOM 4938 HG3 MET A 312 -27.373 -12.885 -8.544 1.00 0.00 H -ATOM 4939 HE1 MET A 312 -25.298 -14.601 -9.686 1.00 0.00 H -ATOM 4940 HE2 MET A 312 -26.849 -14.468 -10.181 1.00 0.00 H -ATOM 4941 HE3 MET A 312 -25.640 -14.477 -11.279 1.00 0.00 H -ATOM 4942 N VAL A 313 -29.614 -10.810 -12.624 1.00 0.00 N -ATOM 4943 CA VAL A 313 -30.792 -10.462 -13.400 1.00 0.00 C -ATOM 4944 C VAL A 313 -32.023 -10.632 -12.516 1.00 0.00 C -ATOM 4945 O VAL A 313 -32.363 -11.746 -12.123 1.00 0.00 O -ATOM 4946 CB VAL A 313 -30.916 -11.317 -14.676 1.00 0.00 C -ATOM 4947 CG1 VAL A 313 -32.130 -10.993 -15.518 1.00 0.00 C -ATOM 4948 CG2 VAL A 313 -29.644 -11.251 -15.521 1.00 0.00 C -ATOM 4949 H VAL A 313 -28.996 -11.608 -12.836 1.00 0.00 H -ATOM 4950 HA VAL A 313 -30.729 -9.500 -13.657 1.00 0.00 H -ATOM 4951 HB VAL A 313 -31.005 -12.280 -14.386 1.00 0.00 H -ATOM 4952 HG11 VAL A 313 -32.958 -11.318 -15.058 1.00 0.00 H -ATOM 4953 HG12 VAL A 313 -32.195 -10.002 -15.651 1.00 0.00 H -ATOM 4954 HG13 VAL A 313 -32.052 -11.440 -16.411 1.00 0.00 H -ATOM 4955 HG21 VAL A 313 -29.609 -10.371 -15.991 1.00 0.00 H -ATOM 4956 HG22 VAL A 313 -28.850 -11.349 -14.924 1.00 0.00 H -ATOM 4957 HG23 VAL A 313 -29.658 -11.992 -16.191 1.00 0.00 H -ATOM 4958 N LYS A 314 -32.634 -9.498 -12.160 1.00 0.00 N -ATOM 4959 CA LYS A 314 -33.895 -9.437 -11.427 1.00 0.00 C -ATOM 4960 C LYS A 314 -34.859 -8.569 -12.206 1.00 0.00 C -ATOM 4961 O LYS A 314 -34.490 -7.499 -12.659 1.00 0.00 O -ATOM 4962 CB LYS A 314 -33.673 -8.874 -10.019 1.00 0.00 C -ATOM 4963 CG LYS A 314 -34.875 -8.209 -9.348 1.00 0.00 C -ATOM 4964 CD LYS A 314 -35.922 -9.210 -8.880 1.00 0.00 C -ATOM 4965 CE LYS A 314 -36.929 -8.561 -7.918 1.00 0.00 C -ATOM 4966 NZ LYS A 314 -38.114 -7.929 -8.602 1.00 0.00 N -ATOM 4967 H LYS A 314 -32.113 -8.630 -12.462 1.00 0.00 H -ATOM 4968 HA LYS A 314 -34.271 -10.359 -11.353 1.00 0.00 H -ATOM 4969 HB2 LYS A 314 -33.365 -9.629 -9.426 1.00 0.00 H -ATOM 4970 HB3 LYS A 314 -32.929 -8.194 -10.069 1.00 0.00 H -ATOM 4971 HG2 LYS A 314 -34.552 -7.683 -8.554 1.00 0.00 H -ATOM 4972 HG3 LYS A 314 -35.301 -7.575 -10.001 1.00 0.00 H -ATOM 4973 HD2 LYS A 314 -36.421 -9.551 -9.668 1.00 0.00 H -ATOM 4974 HD3 LYS A 314 -35.471 -9.954 -8.402 1.00 0.00 H -ATOM 4975 HE2 LYS A 314 -37.263 -9.266 -7.277 1.00 0.00 H -ATOM 4976 HE3 LYS A 314 -36.451 -7.853 -7.379 1.00 0.00 H -ATOM 4977 HZ1 LYS A 314 -38.728 -7.561 -7.908 1.00 0.00 H -ATOM 4978 HZ2 LYS A 314 -37.791 -7.197 -9.195 1.00 0.00 H -ATOM 4979 HZ3 LYS A 314 -38.583 -8.624 -9.141 1.00 0.00 H -ATOM 4980 N ILE A 315 -36.095 -9.028 -12.363 1.00 0.00 N -ATOM 4981 CA ILE A 315 -37.094 -8.299 -13.134 1.00 0.00 C -ATOM 4982 C ILE A 315 -38.302 -8.045 -12.250 1.00 0.00 C -ATOM 4983 O ILE A 315 -38.766 -8.954 -11.537 1.00 0.00 O -ATOM 4984 CB ILE A 315 -37.503 -9.076 -14.414 1.00 0.00 C -ATOM 4985 CG1 ILE A 315 -36.380 -9.004 -15.451 1.00 0.00 C -ATOM 4986 CG2 ILE A 315 -38.819 -8.545 -15.007 1.00 0.00 C -ATOM 4987 CD1 ILE A 315 -36.654 -9.797 -16.691 1.00 0.00 C -ATOM 4988 H ILE A 315 -36.285 -9.938 -11.896 1.00 0.00 H -ATOM 4989 HA ILE A 315 -36.695 -7.408 -13.339 1.00 0.00 H -ATOM 4990 HB ILE A 315 -37.633 -10.026 -14.161 1.00 0.00 H -ATOM 4991 HG12 ILE A 315 -36.242 -8.044 -15.694 1.00 0.00 H -ATOM 4992 HG13 ILE A 315 -35.542 -9.345 -15.022 1.00 0.00 H -ATOM 4993 HG21 ILE A 315 -39.067 -9.099 -15.796 1.00 0.00 H -ATOM 4994 HG22 ILE A 315 -39.534 -8.601 -14.316 1.00 0.00 H -ATOM 4995 HG23 ILE A 315 -38.692 -7.597 -15.285 1.00 0.00 H -ATOM 4996 HD11 ILE A 315 -37.486 -9.458 -17.133 1.00 0.00 H -ATOM 4997 HD12 ILE A 315 -35.885 -9.709 -17.327 1.00 0.00 H -ATOM 4998 HD13 ILE A 315 -36.777 -10.763 -16.456 1.00 0.00 H -ATOM 4999 N SER A 316 -38.765 -6.797 -12.258 1.00 0.00 N -ATOM 5000 CA SER A 316 -39.958 -6.397 -11.520 1.00 0.00 C -ATOM 5001 C SER A 316 -41.187 -7.002 -12.179 1.00 0.00 C -ATOM 5002 O SER A 316 -41.468 -6.721 -13.346 1.00 0.00 O -ATOM 5003 CB SER A 316 -40.089 -4.861 -11.465 1.00 0.00 C -ATOM 5004 OG SER A 316 -41.224 -4.482 -10.682 1.00 0.00 O -ATOM 5005 H SER A 316 -38.203 -6.133 -12.836 1.00 0.00 H -ATOM 5006 HA SER A 316 -39.889 -6.767 -10.592 1.00 0.00 H -ATOM 5007 HB2 SER A 316 -39.272 -4.487 -11.049 1.00 0.00 H -ATOM 5008 HB3 SER A 316 -40.206 -4.519 -12.388 1.00 0.00 H -ATOM 5009 HG SER A 316 -42.051 -4.830 -11.116 1.00 0.00 H -ATOM 5010 N MET A 317 -41.930 -7.813 -11.438 1.00 0.00 N -ATOM 5011 CA MET A 317 -43.121 -8.446 -12.018 1.00 0.00 C -ATOM 5012 C MET A 317 -44.368 -7.537 -11.958 1.00 0.00 C -ATOM 5013 O MET A 317 -45.419 -7.889 -12.484 1.00 0.00 O -ATOM 5014 CB MET A 317 -43.406 -9.768 -11.312 1.00 0.00 C -ATOM 5015 CG MET A 317 -42.273 -10.813 -11.447 1.00 0.00 C -ATOM 5016 SD MET A 317 -41.903 -11.208 -13.158 1.00 0.00 S -ATOM 5017 CE MET A 317 -43.439 -12.053 -13.641 1.00 0.00 C -ATOM 5018 H MET A 317 -41.618 -7.954 -10.473 1.00 0.00 H -ATOM 5019 HA MET A 317 -42.932 -8.640 -12.992 1.00 0.00 H -ATOM 5020 HB2 MET A 317 -43.551 -9.599 -10.330 1.00 0.00 H -ATOM 5021 HB3 MET A 317 -44.245 -10.176 -11.691 1.00 0.00 H -ATOM 5022 HG2 MET A 317 -41.451 -10.444 -10.963 1.00 0.00 H -ATOM 5023 HG3 MET A 317 -42.554 -11.646 -10.924 1.00 0.00 H -ATOM 5024 HE1 MET A 317 -43.336 -13.030 -13.474 1.00 0.00 H -ATOM 5025 HE2 MET A 317 -44.191 -11.690 -13.097 1.00 0.00 H -ATOM 5026 HE3 MET A 317 -43.607 -11.888 -14.609 1.00 0.00 H -ATOM 5027 N ASP A 318 -44.264 -6.396 -11.278 1.00 0.00 N -ATOM 5028 CA ASP A 318 -45.436 -5.532 -11.028 1.00 0.00 C -ATOM 5029 C ASP A 318 -46.228 -5.226 -12.308 1.00 0.00 C -ATOM 5030 O ASP A 318 -47.427 -5.490 -12.384 1.00 0.00 O -ATOM 5031 CB ASP A 318 -45.002 -4.230 -10.368 1.00 0.00 C -ATOM 5032 CG ASP A 318 -46.096 -3.622 -9.536 1.00 0.00 C -ATOM 5033 OD1 ASP A 318 -46.930 -2.878 -10.101 1.00 0.00 O -ATOM 5034 OD2 ASP A 318 -46.118 -3.895 -8.312 1.00 0.00 O -ATOM 5035 H ASP A 318 -43.312 -6.167 -10.944 1.00 0.00 H -ATOM 5036 HA ASP A 318 -46.053 -6.046 -10.415 1.00 0.00 H -ATOM 5037 HB2 ASP A 318 -44.222 -4.427 -9.784 1.00 0.00 H -ATOM 5038 HB3 ASP A 318 -44.747 -3.592 -11.085 1.00 0.00 H -ATOM 5039 N VAL A 319 -45.545 -4.713 -13.326 1.00 0.00 N -ATOM 5040 CA VAL A 319 -46.169 -4.416 -14.614 1.00 0.00 C -ATOM 5041 C VAL A 319 -46.907 -5.619 -15.228 1.00 0.00 C -ATOM 5042 O VAL A 319 -47.998 -5.474 -15.768 1.00 0.00 O -ATOM 5043 CB VAL A 319 -45.112 -3.879 -15.631 1.00 0.00 C -ATOM 5044 CG1 VAL A 319 -44.114 -4.973 -16.037 1.00 0.00 C -ATOM 5045 CG2 VAL A 319 -45.791 -3.339 -16.867 1.00 0.00 C -ATOM 5046 H VAL A 319 -44.536 -4.542 -13.130 1.00 0.00 H -ATOM 5047 HA VAL A 319 -46.853 -3.680 -14.471 1.00 0.00 H -ATOM 5048 HB VAL A 319 -44.591 -3.167 -15.170 1.00 0.00 H -ATOM 5049 HG11 VAL A 319 -43.537 -5.197 -15.254 1.00 0.00 H -ATOM 5050 HG12 VAL A 319 -44.618 -5.784 -16.328 1.00 0.00 H -ATOM 5051 HG13 VAL A 319 -43.549 -4.638 -16.788 1.00 0.00 H -ATOM 5052 HG21 VAL A 319 -45.246 -2.590 -17.249 1.00 0.00 H -ATOM 5053 HG22 VAL A 319 -45.878 -4.068 -17.548 1.00 0.00 H -ATOM 5054 HG23 VAL A 319 -46.702 -2.998 -16.628 1.00 0.00 H -ATOM 5055 N PHE A 320 -46.325 -6.809 -15.133 1.00 0.00 N -ATOM 5056 CA PHE A 320 -46.930 -7.989 -15.741 1.00 0.00 C -ATOM 5057 C PHE A 320 -48.203 -8.411 -15.026 1.00 0.00 C -ATOM 5058 O PHE A 320 -49.175 -8.802 -15.664 1.00 0.00 O -ATOM 5059 CB PHE A 320 -45.939 -9.163 -15.763 1.00 0.00 C -ATOM 5060 CG PHE A 320 -44.825 -8.985 -16.748 1.00 0.00 C -ATOM 5061 CD1 PHE A 320 -45.024 -9.272 -18.089 1.00 0.00 C -ATOM 5062 CD2 PHE A 320 -43.579 -8.536 -16.334 1.00 0.00 C -ATOM 5063 CE1 PHE A 320 -44.003 -9.110 -19.000 1.00 0.00 C -ATOM 5064 CE2 PHE A 320 -42.553 -8.374 -17.236 1.00 0.00 C -ATOM 5065 CZ PHE A 320 -42.757 -8.653 -18.569 1.00 0.00 C -ATOM 5066 H PHE A 320 -45.436 -6.825 -14.608 1.00 0.00 H -ATOM 5067 HA PHE A 320 -47.194 -7.731 -16.682 1.00 0.00 H -ATOM 5068 HB2 PHE A 320 -45.546 -9.239 -14.861 1.00 0.00 H -ATOM 5069 HB3 PHE A 320 -46.444 -9.975 -16.009 1.00 0.00 H -ATOM 5070 HD1 PHE A 320 -45.914 -9.598 -18.399 1.00 0.00 H -ATOM 5071 HD2 PHE A 320 -43.430 -8.328 -15.364 1.00 0.00 H -ATOM 5072 HE1 PHE A 320 -44.154 -9.321 -19.972 1.00 0.00 H -ATOM 5073 HE2 PHE A 320 -41.645 -8.049 -16.913 1.00 0.00 H -ATOM 5074 HZ PHE A 320 -42.022 -8.532 -19.236 1.00 0.00 H -ATOM 5075 N VAL A 321 -48.180 -8.357 -13.701 1.00 0.00 N -ATOM 5076 CA VAL A 321 -49.327 -8.772 -12.900 1.00 0.00 C -ATOM 5077 C VAL A 321 -50.475 -7.769 -13.041 1.00 0.00 C -ATOM 5078 O VAL A 321 -51.663 -8.133 -13.021 1.00 0.00 O -ATOM 5079 CB VAL A 321 -48.940 -8.927 -11.431 1.00 0.00 C -ATOM 5080 CG1 VAL A 321 -50.123 -9.435 -10.628 1.00 0.00 C -ATOM 5081 CG2 VAL A 321 -47.763 -9.905 -11.309 1.00 0.00 C -ATOM 5082 H VAL A 321 -47.295 -8.002 -13.292 1.00 0.00 H -ATOM 5083 HA VAL A 321 -49.649 -9.658 -13.247 1.00 0.00 H -ATOM 5084 HB VAL A 321 -48.714 -8.025 -11.076 1.00 0.00 H -ATOM 5085 HG11 VAL A 321 -49.802 -10.056 -9.912 1.00 0.00 H -ATOM 5086 HG12 VAL A 321 -50.600 -8.663 -10.206 1.00 0.00 H -ATOM 5087 HG13 VAL A 321 -50.754 -9.924 -11.231 1.00 0.00 H -ATOM 5088 HG21 VAL A 321 -47.788 -10.539 -12.079 1.00 0.00 H -ATOM 5089 HG22 VAL A 321 -46.910 -9.388 -11.320 1.00 0.00 H -ATOM 5090 HG23 VAL A 321 -47.847 -10.407 -10.451 1.00 0.00 H -ATOM 5091 N ARG A 322 -50.121 -6.490 -13.130 1.00 0.00 N -ATOM 5092 CA ARG A 322 -51.145 -5.462 -13.264 1.00 0.00 C -ATOM 5093 C ARG A 322 -51.877 -5.668 -14.583 1.00 0.00 C -ATOM 5094 O ARG A 322 -53.106 -5.589 -14.624 1.00 0.00 O -ATOM 5095 CB ARG A 322 -50.550 -4.054 -13.157 1.00 0.00 C -ATOM 5096 CG ARG A 322 -49.095 -3.999 -12.706 1.00 0.00 C -ATOM 5097 CD ARG A 322 -48.597 -2.596 -12.629 1.00 0.00 C -ATOM 5098 NE ARG A 322 -47.206 -2.536 -12.199 1.00 0.00 N -ATOM 5099 CZ ARG A 322 -46.537 -1.397 -12.053 1.00 0.00 C -ATOM 5100 NH1 ARG A 322 -47.033 -0.241 -12.479 1.00 0.00 N -ATOM 5101 NH2 ARG A 322 -45.320 -1.421 -11.515 1.00 0.00 N -ATOM 5102 H ARG A 322 -49.113 -6.303 -13.097 1.00 0.00 H -ATOM 5103 HA ARG A 322 -51.800 -5.555 -12.515 1.00 0.00 H -ATOM 5104 HB2 ARG A 322 -50.610 -3.621 -14.056 1.00 0.00 H -ATOM 5105 HB3 ARG A 322 -51.095 -3.535 -12.500 1.00 0.00 H -ATOM 5106 HG2 ARG A 322 -49.020 -4.421 -11.803 1.00 0.00 H -ATOM 5107 HG3 ARG A 322 -48.535 -4.507 -13.360 1.00 0.00 H -ATOM 5108 HD2 ARG A 322 -48.674 -2.177 -13.533 1.00 0.00 H -ATOM 5109 HD3 ARG A 322 -49.160 -2.090 -11.976 1.00 0.00 H -ATOM 5110 HE ARG A 322 -46.731 -3.394 -12.003 1.00 0.00 H -ATOM 5111 HH11 ARG A 322 -47.939 -0.211 -12.904 1.00 0.00 H -ATOM 5112 HH12 ARG A 322 -46.502 0.600 -12.375 1.00 0.00 H -ATOM 5113 HH21 ARG A 322 -44.926 -2.287 -11.207 1.00 0.00 H -ATOM 5114 HH22 ARG A 322 -44.800 -0.573 -11.418 1.00 0.00 H -ATOM 5115 N LYS A 323 -51.129 -5.971 -15.650 1.00 0.00 N -ATOM 5116 CA LYS A 323 -51.722 -6.061 -16.991 1.00 0.00 C -ATOM 5117 C LYS A 323 -52.417 -7.381 -17.338 1.00 0.00 C -ATOM 5118 O LYS A 323 -53.451 -7.355 -18.005 1.00 0.00 O -ATOM 5119 CB LYS A 323 -50.654 -5.796 -18.058 1.00 0.00 C -ATOM 5120 CG LYS A 323 -51.189 -5.845 -19.495 1.00 0.00 C -ATOM 5121 CD LYS A 323 -50.073 -5.735 -20.519 1.00 0.00 C -ATOM 5122 CE LYS A 323 -50.611 -5.501 -21.928 1.00 0.00 C -ATOM 5123 NZ LYS A 323 -50.992 -4.077 -22.190 1.00 0.00 N -ATOM 5124 H LYS A 323 -50.129 -6.131 -15.454 1.00 0.00 H -ATOM 5125 HA LYS A 323 -52.408 -5.301 -17.090 1.00 0.00 H -ATOM 5126 HB2 LYS A 323 -50.272 -4.890 -17.902 1.00 0.00 H -ATOM 5127 HB3 LYS A 323 -49.943 -6.488 -17.969 1.00 0.00 H -ATOM 5128 HG2 LYS A 323 -51.671 -6.712 -19.628 1.00 0.00 H -ATOM 5129 HG3 LYS A 323 -51.829 -5.087 -19.625 1.00 0.00 H -ATOM 5130 HD2 LYS A 323 -49.484 -4.968 -20.276 1.00 0.00 H -ATOM 5131 HD3 LYS A 323 -49.548 -6.582 -20.520 1.00 0.00 H -ATOM 5132 HE2 LYS A 323 -49.906 -5.778 -22.594 1.00 0.00 H -ATOM 5133 HE3 LYS A 323 -51.421 -6.086 -22.068 1.00 0.00 H -ATOM 5134 HZ1 LYS A 323 -51.508 -3.728 -21.410 1.00 0.00 H -ATOM 5135 HZ2 LYS A 323 -50.164 -3.535 -22.318 1.00 0.00 H -ATOM 5136 HZ3 LYS A 323 -51.554 -4.035 -23.014 1.00 0.00 H -ATOM 5137 N PHE A 324 -51.886 -8.521 -16.889 1.00 0.00 N -ATOM 5138 CA PHE A 324 -52.442 -9.814 -17.321 1.00 0.00 C -ATOM 5139 C PHE A 324 -53.203 -10.586 -16.232 1.00 0.00 C -ATOM 5140 O PHE A 324 -53.933 -11.525 -16.537 1.00 0.00 O -ATOM 5141 CB PHE A 324 -51.330 -10.721 -17.859 1.00 0.00 C -ATOM 5142 CG PHE A 324 -50.625 -10.171 -19.047 1.00 0.00 C -ATOM 5143 CD1 PHE A 324 -51.138 -10.348 -20.313 1.00 0.00 C -ATOM 5144 CD2 PHE A 324 -49.441 -9.470 -18.897 1.00 0.00 C -ATOM 5145 CE1 PHE A 324 -50.491 -9.835 -21.412 1.00 0.00 C -ATOM 5146 CE2 PHE A 324 -48.778 -8.952 -20.003 1.00 0.00 C -ATOM 5147 CZ PHE A 324 -49.307 -9.140 -21.260 1.00 0.00 C -ATOM 5148 H PHE A 324 -51.095 -8.423 -16.247 1.00 0.00 H -ATOM 5149 HA PHE A 324 -53.117 -9.610 -18.056 1.00 0.00 H -ATOM 5150 HB2 PHE A 324 -50.669 -10.845 -17.131 1.00 0.00 H -ATOM 5151 HB3 PHE A 324 -51.746 -11.583 -18.112 1.00 0.00 H -ATOM 5152 HD1 PHE A 324 -51.992 -10.854 -20.438 1.00 0.00 H -ATOM 5153 HD2 PHE A 324 -49.057 -9.333 -17.983 1.00 0.00 H -ATOM 5154 HE1 PHE A 324 -50.886 -9.970 -22.334 1.00 0.00 H -ATOM 5155 HE2 PHE A 324 -47.913 -8.444 -19.874 1.00 0.00 H -ATOM 5156 HZ PHE A 324 -48.838 -8.775 -22.067 1.00 0.00 H -ATOM 5157 N GLN A 325 -52.994 -10.225 -14.971 1.00 0.00 N -ATOM 5158 CA GLN A 325 -53.728 -10.828 -13.859 1.00 0.00 C -ATOM 5159 C GLN A 325 -54.253 -9.792 -12.850 1.00 0.00 C -ATOM 5160 O GLN A 325 -54.008 -9.924 -11.649 1.00 0.00 O -ATOM 5161 CB GLN A 325 -52.814 -11.824 -13.134 1.00 0.00 C -ATOM 5162 CG GLN A 325 -52.251 -12.924 -14.045 1.00 0.00 C -ATOM 5163 CD GLN A 325 -51.253 -13.836 -13.343 1.00 0.00 C -ATOM 5164 H GLN A 325 -52.273 -9.486 -14.843 1.00 0.00 H -ATOM 5165 HA GLN A 325 -54.532 -11.312 -14.241 1.00 0.00 H -ATOM 5166 HB2 GLN A 325 -52.042 -11.327 -12.741 1.00 0.00 H -ATOM 5167 HB3 GLN A 325 -53.334 -12.268 -12.404 1.00 0.00 H -ATOM 5168 HG2 GLN A 325 -53.013 -13.481 -14.376 1.00 0.00 H -ATOM 5169 HG3 GLN A 325 -51.795 -12.488 -14.821 1.00 0.00 H -ATOM 5170 OE1 GLN A 325 -50.769 -13.529 -12.249 1.00 0.00 O -ATOM 5171 NE2 GLN A 325 -50.949 -14.977 -13.972 1.00 0.00 N -ATOM 5172 HE21 GLN A 325 -50.283 -15.624 -13.571 1.00 0.00 H -ATOM 5173 HE22 GLN A 325 -51.402 -15.179 -14.859 1.00 0.00 H -ATOM 5174 N PRO A 326 -55.016 -8.784 -13.321 1.00 0.00 N -ATOM 5175 CA PRO A 326 -55.399 -7.671 -12.435 1.00 0.00 C -ATOM 5176 C PRO A 326 -56.243 -8.065 -11.224 1.00 0.00 C -ATOM 5177 O PRO A 326 -56.226 -7.364 -10.215 1.00 0.00 O -ATOM 5178 CB PRO A 326 -56.193 -6.743 -13.363 1.00 0.00 C -ATOM 5179 CG PRO A 326 -56.660 -7.622 -14.475 1.00 0.00 C -ATOM 5180 CD PRO A 326 -55.579 -8.632 -14.673 1.00 0.00 C -ATOM 5181 HA PRO A 326 -54.564 -7.159 -12.135 1.00 0.00 H -ATOM 5182 HB2 PRO A 326 -56.971 -6.337 -12.874 1.00 0.00 H -ATOM 5183 HB3 PRO A 326 -55.607 -6.005 -13.708 1.00 0.00 H -ATOM 5184 HG2 PRO A 326 -57.531 -8.066 -14.229 1.00 0.00 H -ATOM 5185 HG3 PRO A 326 -56.808 -7.080 -15.311 1.00 0.00 H -ATOM 5186 HD2 PRO A 326 -55.942 -9.505 -15.000 1.00 0.00 H -ATOM 5187 HD3 PRO A 326 -54.877 -8.306 -15.309 1.00 0.00 H -ATOM 5188 N GLU A 327 -56.972 -9.169 -11.316 1.00 0.00 N -ATOM 5189 CA GLU A 327 -57.807 -9.594 -10.202 1.00 0.00 C -ATOM 5190 C GLU A 327 -56.980 -10.048 -8.995 1.00 0.00 C -ATOM 5191 O GLU A 327 -57.450 -9.995 -7.861 1.00 0.00 O -ATOM 5192 CB GLU A 327 -58.762 -10.713 -10.644 1.00 0.00 C -ATOM 5193 CG GLU A 327 -58.112 -12.046 -11.024 1.00 0.00 C -ATOM 5194 CD GLU A 327 -57.365 -12.047 -12.369 1.00 0.00 C -ATOM 5195 OE1 GLU A 327 -57.309 -11.002 -13.080 1.00 0.00 O -ATOM 5196 OE2 GLU A 327 -56.831 -13.131 -12.715 1.00 0.00 O -ATOM 5197 H GLU A 327 -56.898 -9.677 -12.209 1.00 0.00 H -ATOM 5198 HA GLU A 327 -58.413 -8.834 -9.920 1.00 0.00 H -ATOM 5199 HB2 GLU A 327 -59.382 -10.891 -9.891 1.00 0.00 H -ATOM 5200 HB3 GLU A 327 -59.256 -10.388 -11.439 1.00 0.00 H -ATOM 5201 HG2 GLU A 327 -57.452 -12.278 -10.325 1.00 0.00 H -ATOM 5202 HG3 GLU A 327 -58.823 -12.731 -11.087 1.00 0.00 H -ATOM 5203 N ARG A 328 -55.745 -10.483 -9.225 1.00 0.00 N -ATOM 5204 CA ARG A 328 -54.921 -10.966 -8.118 1.00 0.00 C -ATOM 5205 C ARG A 328 -53.850 -9.962 -7.695 1.00 0.00 C -ATOM 5206 O ARG A 328 -53.077 -10.230 -6.773 1.00 0.00 O -ATOM 5207 CB ARG A 328 -54.309 -12.333 -8.435 1.00 0.00 C -ATOM 5208 CG ARG A 328 -55.351 -13.453 -8.323 1.00 0.00 C -ATOM 5209 CD ARG A 328 -54.756 -14.854 -8.403 1.00 0.00 C -ATOM 5210 NE ARG A 328 -53.782 -14.984 -9.479 1.00 0.00 N -ATOM 5211 CZ ARG A 328 -53.098 -16.097 -9.729 1.00 0.00 C -ATOM 5212 NH1 ARG A 328 -53.289 -17.178 -8.979 1.00 0.00 N -ATOM 5213 NH2 ARG A 328 -52.222 -16.130 -10.727 1.00 0.00 N -ATOM 5214 H ARG A 328 -55.435 -10.451 -10.203 1.00 0.00 H -ATOM 5215 HA ARG A 328 -55.522 -11.148 -7.322 1.00 0.00 H -ATOM 5216 HB2 ARG A 328 -53.975 -12.321 -9.360 1.00 0.00 H -ATOM 5217 HB3 ARG A 328 -53.596 -12.517 -7.784 1.00 0.00 H -ATOM 5218 HG2 ARG A 328 -55.831 -13.367 -7.445 1.00 0.00 H -ATOM 5219 HG3 ARG A 328 -56.018 -13.355 -9.067 1.00 0.00 H -ATOM 5220 HD2 ARG A 328 -54.314 -15.050 -7.530 1.00 0.00 H -ATOM 5221 HD3 ARG A 328 -55.505 -15.497 -8.554 1.00 0.00 H -ATOM 5222 HE ARG A 328 -53.616 -14.187 -10.067 1.00 0.00 H -ATOM 5223 HH11 ARG A 328 -53.954 -17.181 -8.239 1.00 0.00 H -ATOM 5224 HH12 ARG A 328 -52.752 -18.010 -9.164 1.00 0.00 H -ATOM 5225 HH21 ARG A 328 -52.096 -15.316 -11.300 1.00 0.00 H -ATOM 5226 HH22 ARG A 328 -51.694 -16.956 -10.906 1.00 0.00 H -ATOM 5227 N TYR A 329 -53.779 -8.829 -8.392 1.00 0.00 N -ATOM 5228 CA TYR A 329 -52.762 -7.822 -8.083 1.00 0.00 C -ATOM 5229 C TYR A 329 -52.739 -7.456 -6.600 1.00 0.00 C -ATOM 5230 O TYR A 329 -51.675 -7.433 -5.990 1.00 0.00 O -ATOM 5231 CB TYR A 329 -52.969 -6.555 -8.919 1.00 0.00 C -ATOM 5232 CG TYR A 329 -51.907 -5.506 -8.674 1.00 0.00 C -ATOM 5233 CD1 TYR A 329 -50.668 -5.595 -9.280 1.00 0.00 C -ATOM 5234 CD2 TYR A 329 -52.144 -4.430 -7.824 1.00 0.00 C -ATOM 5235 CE1 TYR A 329 -49.684 -4.641 -9.054 1.00 0.00 C -ATOM 5236 CE2 TYR A 329 -51.168 -3.460 -7.595 1.00 0.00 C -ATOM 5237 CZ TYR A 329 -49.945 -3.575 -8.216 1.00 0.00 C -ATOM 5238 OH TYR A 329 -48.972 -2.636 -7.994 1.00 0.00 O -ATOM 5239 H TYR A 329 -54.479 -8.727 -9.142 1.00 0.00 H -ATOM 5240 HA TYR A 329 -51.857 -8.204 -8.325 1.00 0.00 H -ATOM 5241 HB2 TYR A 329 -52.944 -6.807 -9.879 1.00 0.00 H -ATOM 5242 HB3 TYR A 329 -53.851 -6.166 -8.682 1.00 0.00 H -ATOM 5243 HD1 TYR A 329 -50.469 -6.363 -9.897 1.00 0.00 H -ATOM 5244 HD2 TYR A 329 -53.029 -4.347 -7.369 1.00 0.00 H -ATOM 5245 HE1 TYR A 329 -48.790 -4.728 -9.499 1.00 0.00 H -ATOM 5246 HE2 TYR A 329 -51.361 -2.694 -6.986 1.00 0.00 H -ATOM 5247 HH TYR A 329 -48.262 -2.724 -8.692 1.00 0.00 H -ATOM 5248 N LYS A 330 -53.902 -7.197 -6.009 1.00 0.00 N -ATOM 5249 CA LYS A 330 -53.950 -6.789 -4.600 1.00 0.00 C -ATOM 5250 C LYS A 330 -53.579 -7.918 -3.641 1.00 0.00 C -ATOM 5251 O LYS A 330 -52.934 -7.683 -2.618 1.00 0.00 O -ATOM 5252 CB LYS A 330 -55.332 -6.252 -4.231 1.00 0.00 C -ATOM 5253 CG LYS A 330 -55.363 -5.510 -2.896 1.00 0.00 C -ATOM 5254 CD LYS A 330 -56.765 -5.000 -2.581 1.00 0.00 C -ATOM 5255 CE LYS A 330 -56.824 -4.261 -1.264 1.00 0.00 C -ATOM 5256 NZ LYS A 330 -58.205 -3.781 -0.998 1.00 0.00 N -ATOM 5257 H LYS A 330 -54.736 -7.303 -6.603 1.00 0.00 H -ATOM 5258 HA LYS A 330 -53.300 -6.022 -4.464 1.00 0.00 H -ATOM 5259 HB2 LYS A 330 -55.625 -5.621 -4.943 1.00 0.00 H -ATOM 5260 HB3 LYS A 330 -55.963 -7.021 -4.174 1.00 0.00 H -ATOM 5261 HG2 LYS A 330 -55.076 -6.134 -2.172 1.00 0.00 H -ATOM 5262 HG3 LYS A 330 -54.739 -4.733 -2.941 1.00 0.00 H -ATOM 5263 HD2 LYS A 330 -57.049 -4.380 -3.311 1.00 0.00 H -ATOM 5264 HD3 LYS A 330 -57.387 -5.780 -2.540 1.00 0.00 H -ATOM 5265 HE2 LYS A 330 -56.542 -4.876 -0.529 1.00 0.00 H -ATOM 5266 HE3 LYS A 330 -56.205 -3.476 -1.299 1.00 0.00 H -ATOM 5267 HZ1 LYS A 330 -58.583 -3.376 -1.830 1.00 0.00 H -ATOM 5268 HZ2 LYS A 330 -58.775 -4.552 -0.713 1.00 0.00 H -ATOM 5269 HZ3 LYS A 330 -58.184 -3.094 -0.271 1.00 0.00 H -ATOM 5270 N LEU A 331 -53.986 -9.141 -3.955 1.00 0.00 N -ATOM 5271 CA LEU A 331 -53.586 -10.270 -3.120 1.00 0.00 C -ATOM 5272 C LEU A 331 -52.076 -10.471 -3.186 1.00 0.00 C -ATOM 5273 O LEU A 331 -51.422 -10.702 -2.185 1.00 0.00 O -ATOM 5274 CB LEU A 331 -54.307 -11.549 -3.554 1.00 0.00 C -ATOM 5275 CG LEU A 331 -55.644 -11.807 -2.873 1.00 0.00 C -ATOM 5276 CD1 LEU A 331 -56.564 -12.624 -3.776 1.00 0.00 C -ATOM 5277 CD2 LEU A 331 -55.398 -12.523 -1.551 1.00 0.00 C -ATOM 5278 H LEU A 331 -54.574 -9.219 -4.790 1.00 0.00 H -ATOM 5279 HA LEU A 331 -53.838 -10.071 -2.169 1.00 0.00 H -ATOM 5280 HB2 LEU A 331 -54.475 -11.486 -4.531 1.00 0.00 H -ATOM 5281 HB3 LEU A 331 -53.712 -12.317 -3.350 1.00 0.00 H -ATOM 5282 HG LEU A 331 -56.082 -10.931 -2.665 1.00 0.00 H -ATOM 5283 HD11 LEU A 331 -56.133 -13.502 -3.983 1.00 0.00 H -ATOM 5284 HD12 LEU A 331 -57.434 -12.781 -3.309 1.00 0.00 H -ATOM 5285 HD13 LEU A 331 -56.726 -12.123 -4.626 1.00 0.00 H -ATOM 5286 HD21 LEU A 331 -54.825 -11.951 -0.963 1.00 0.00 H -ATOM 5287 HD22 LEU A 331 -56.273 -12.696 -1.097 1.00 0.00 H -ATOM 5288 HD23 LEU A 331 -54.934 -13.393 -1.724 1.00 0.00 H -ATOM 5289 N TRP A 332 -51.536 -10.356 -4.385 1.00 0.00 N -ATOM 5290 CA TRP A 332 -50.126 -10.592 -4.616 1.00 0.00 C -ATOM 5291 C TRP A 332 -49.271 -9.535 -3.921 1.00 0.00 C -ATOM 5292 O TRP A 332 -48.330 -9.864 -3.185 1.00 0.00 O -ATOM 5293 CB TRP A 332 -49.862 -10.626 -6.122 1.00 0.00 C -ATOM 5294 CG TRP A 332 -48.436 -10.685 -6.504 1.00 0.00 C -ATOM 5295 CD1 TRP A 332 -47.588 -11.761 -6.389 1.00 0.00 C -ATOM 5296 CD2 TRP A 332 -47.668 -9.628 -7.090 1.00 0.00 C -ATOM 5297 NE1 TRP A 332 -46.337 -11.426 -6.863 1.00 0.00 N -ATOM 5298 CE2 TRP A 332 -46.362 -10.127 -7.305 1.00 0.00 C -ATOM 5299 CE3 TRP A 332 -47.958 -8.316 -7.463 1.00 0.00 C -ATOM 5300 CZ2 TRP A 332 -45.352 -9.349 -7.857 1.00 0.00 C -ATOM 5301 CZ3 TRP A 332 -46.952 -7.545 -8.014 1.00 0.00 C -ATOM 5302 CH2 TRP A 332 -45.666 -8.062 -8.204 1.00 0.00 C -ATOM 5303 H TRP A 332 -52.203 -10.084 -5.140 1.00 0.00 H -ATOM 5304 HA TRP A 332 -49.888 -11.483 -4.211 1.00 0.00 H -ATOM 5305 HB2 TRP A 332 -50.313 -11.433 -6.505 1.00 0.00 H -ATOM 5306 HB3 TRP A 332 -50.253 -9.801 -6.531 1.00 0.00 H -ATOM 5307 HD1 TRP A 332 -47.839 -12.649 -6.019 1.00 0.00 H -ATOM 5308 HE1 TRP A 332 -45.543 -12.030 -6.882 1.00 0.00 H -ATOM 5309 HE3 TRP A 332 -48.872 -7.936 -7.338 1.00 0.00 H -ATOM 5310 HZ2 TRP A 332 -44.431 -9.728 -7.990 1.00 0.00 H -ATOM 5311 HZ3 TRP A 332 -47.150 -6.605 -8.279 1.00 0.00 H -ATOM 5312 HH2 TRP A 332 -44.964 -7.469 -8.605 1.00 0.00 H -ATOM 5313 N LYS A 333 -49.611 -8.266 -4.148 1.00 0.00 N -ATOM 5314 CA LYS A 333 -48.839 -7.149 -3.595 1.00 0.00 C -ATOM 5315 C LYS A 333 -48.904 -7.180 -2.069 1.00 0.00 C -ATOM 5316 O LYS A 333 -48.018 -6.664 -1.389 1.00 0.00 O -ATOM 5317 CB LYS A 333 -49.338 -5.802 -4.149 1.00 0.00 C -ATOM 5318 CG LYS A 333 -48.322 -4.663 -4.055 1.00 0.00 C -ATOM 5319 CD LYS A 333 -47.162 -4.831 -5.038 1.00 0.00 C -ATOM 5320 CE LYS A 333 -46.093 -3.770 -4.813 1.00 0.00 C -ATOM 5321 NZ LYS A 333 -44.943 -3.923 -5.754 1.00 0.00 N -ATOM 5322 H LYS A 333 -50.454 -8.139 -4.739 1.00 0.00 H -ATOM 5323 HA LYS A 333 -47.883 -7.244 -3.879 1.00 0.00 H -ATOM 5324 HB2 LYS A 333 -49.575 -5.931 -5.110 1.00 0.00 H -ATOM 5325 HB3 LYS A 333 -50.152 -5.539 -3.634 1.00 0.00 H -ATOM 5326 HG2 LYS A 333 -48.787 -3.796 -4.252 1.00 0.00 H -ATOM 5327 HG3 LYS A 333 -47.952 -4.632 -3.124 1.00 0.00 H -ATOM 5328 HD2 LYS A 333 -46.756 -5.726 -4.901 1.00 0.00 H -ATOM 5329 HD3 LYS A 333 -47.511 -4.740 -5.962 1.00 0.00 H -ATOM 5330 HE2 LYS A 333 -46.503 -2.863 -4.942 1.00 0.00 H -ATOM 5331 HE3 LYS A 333 -45.756 -3.842 -3.870 1.00 0.00 H -ATOM 5332 HZ1 LYS A 333 -45.240 -3.687 -6.678 1.00 0.00 H -ATOM 5333 HZ2 LYS A 333 -44.204 -3.313 -5.472 1.00 0.00 H -ATOM 5334 HZ3 LYS A 333 -44.625 -4.870 -5.734 1.00 0.00 H -ATOM 5335 N ALA A 334 -49.945 -7.815 -1.538 1.00 0.00 N -ATOM 5336 CA ALA A 334 -50.087 -8.004 -0.091 1.00 0.00 C -ATOM 5337 C ALA A 334 -49.518 -9.346 0.386 1.00 0.00 C -ATOM 5338 O ALA A 334 -49.676 -9.704 1.549 1.00 0.00 O -ATOM 5339 CB ALA A 334 -51.555 -7.883 0.320 1.00 0.00 C -ATOM 5340 H ALA A 334 -50.642 -8.162 -2.227 1.00 0.00 H -ATOM 5341 HA ALA A 334 -49.589 -7.261 0.382 1.00 0.00 H -ATOM 5342 HB1 ALA A 334 -52.006 -8.765 0.198 1.00 0.00 H -ATOM 5343 HB2 ALA A 334 -51.608 -7.609 1.279 1.00 0.00 H -ATOM 5344 HB3 ALA A 334 -52.002 -7.196 -0.250 1.00 0.00 H -ATOM 5345 N GLY A 335 -48.906 -10.105 -0.522 1.00 0.00 N -ATOM 5346 CA GLY A 335 -48.308 -11.391 -0.183 1.00 0.00 C -ATOM 5347 C GLY A 335 -49.263 -12.480 0.283 1.00 0.00 C -ATOM 5348 O GLY A 335 -48.930 -13.240 1.192 1.00 0.00 O -ATOM 5349 H GLY A 335 -48.893 -9.703 -1.483 1.00 0.00 H -ATOM 5350 HA2 GLY A 335 -47.782 -11.738 -0.999 1.00 0.00 H -ATOM 5351 HA3 GLY A 335 -47.593 -11.243 0.545 1.00 0.00 H -ATOM 5352 N LYS A 336 -50.460 -12.538 -0.300 1.00 0.00 N -ATOM 5353 CA LYS A 336 -51.420 -13.592 0.035 1.00 0.00 C -ATOM 5354 C LYS A 336 -51.864 -14.408 -1.184 1.00 0.00 C -ATOM 5355 O LYS A 336 -52.816 -15.192 -1.095 1.00 0.00 O -ATOM 5356 CB LYS A 336 -52.646 -13.000 0.728 1.00 0.00 C -ATOM 5357 CG LYS A 336 -52.354 -12.430 2.117 1.00 0.00 C -ATOM 5358 CD LYS A 336 -53.629 -11.907 2.786 1.00 0.00 C -ATOM 5359 CE LYS A 336 -54.594 -13.050 3.181 1.00 0.00 C -ATOM 5360 NZ LYS A 336 -54.084 -13.942 4.269 1.00 0.00 N -ATOM 5361 H LYS A 336 -50.647 -11.792 -0.992 1.00 0.00 H -ATOM 5362 HA LYS A 336 -50.990 -14.223 0.703 1.00 0.00 H -ATOM 5363 HB2 LYS A 336 -53.004 -12.264 0.160 1.00 0.00 H -ATOM 5364 HB3 LYS A 336 -53.330 -13.719 0.825 1.00 0.00 H -ATOM 5365 HG2 LYS A 336 -51.965 -13.149 2.688 1.00 0.00 H -ATOM 5366 HG3 LYS A 336 -51.705 -11.677 2.031 1.00 0.00 H -ATOM 5367 HD2 LYS A 336 -53.381 -11.414 3.613 1.00 0.00 H -ATOM 5368 HD3 LYS A 336 -54.105 -11.307 2.152 1.00 0.00 H -ATOM 5369 HE2 LYS A 336 -55.469 -12.636 3.474 1.00 0.00 H -ATOM 5370 HE3 LYS A 336 -54.779 -13.605 2.356 1.00 0.00 H -ATOM 5371 HZ1 LYS A 336 -53.672 -13.382 4.985 1.00 0.00 H -ATOM 5372 HZ2 LYS A 336 -54.845 -14.466 4.646 1.00 0.00 H -ATOM 5373 HZ3 LYS A 336 -53.401 -14.563 3.890 1.00 0.00 H -ATOM 5374 N ASP A 337 -51.184 -14.220 -2.316 1.00 0.00 N -ATOM 5375 CA ASP A 337 -51.469 -15.005 -3.516 1.00 0.00 C -ATOM 5376 C ASP A 337 -50.723 -16.325 -3.446 1.00 0.00 C -ATOM 5377 O ASP A 337 -49.575 -16.427 -3.872 1.00 0.00 O -ATOM 5378 CB ASP A 337 -51.093 -14.229 -4.786 1.00 0.00 C -ATOM 5379 CG ASP A 337 -51.398 -15.004 -6.070 1.00 0.00 C -ATOM 5380 OD1 ASP A 337 -52.152 -16.001 -6.017 1.00 0.00 O -ATOM 5381 OD2 ASP A 337 -50.896 -14.601 -7.144 1.00 0.00 O -ATOM 5382 H ASP A 337 -50.454 -13.487 -2.270 1.00 0.00 H -ATOM 5383 HA ASP A 337 -52.448 -15.216 -3.505 1.00 0.00 H -ATOM 5384 HB2 ASP A 337 -51.614 -13.385 -4.797 1.00 0.00 H -ATOM 5385 HB3 ASP A 337 -50.120 -14.040 -4.756 1.00 0.00 H -ATOM 5386 N ASN A 338 -51.391 -17.336 -2.906 1.00 0.00 N -ATOM 5387 CA ASN A 338 -50.764 -18.629 -2.696 1.00 0.00 C -ATOM 5388 C ASN A 338 -51.074 -19.605 -3.821 1.00 0.00 C -ATOM 5389 O ASN A 338 -51.254 -20.803 -3.591 1.00 0.00 O -ATOM 5390 CB ASN A 338 -51.195 -19.208 -1.349 1.00 0.00 C -ATOM 5391 CG ASN A 338 -50.700 -18.379 -0.176 1.00 0.00 C -ATOM 5392 H ASN A 338 -52.375 -17.125 -2.654 1.00 0.00 H -ATOM 5393 HA ASN A 338 -49.763 -18.482 -2.701 1.00 0.00 H -ATOM 5394 HB2 ASN A 338 -52.189 -19.235 -1.320 1.00 0.00 H -ATOM 5395 HB3 ASN A 338 -50.822 -20.127 -1.267 1.00 0.00 H -ATOM 5396 OD1 ASN A 338 -49.648 -17.739 -0.257 1.00 0.00 O -ATOM 5397 ND2 ASN A 338 -51.456 -18.385 0.923 1.00 0.00 N -ATOM 5398 HD22 ASN A 338 -52.298 -18.927 0.937 1.00 0.00 H -ATOM 5399 HD21 ASN A 338 -51.184 -17.856 1.721 1.00 0.00 H -ATOM 5400 N THR A 339 -51.130 -19.078 -5.041 1.00 0.00 N -ATOM 5401 CA THR A 339 -51.322 -19.897 -6.230 1.00 0.00 C -ATOM 5402 C THR A 339 -50.258 -20.990 -6.344 1.00 0.00 C -ATOM 5403 O THR A 339 -49.124 -20.829 -5.887 1.00 0.00 O -ATOM 5404 CB THR A 339 -51.291 -19.049 -7.509 1.00 0.00 C -ATOM 5405 OG1 THR A 339 -52.354 -18.041 -7.392 1.00 0.00 O -ATOM 5406 CG2 THR A 339 -51.440 -19.864 -8.815 1.00 0.00 C -ATOM 5407 H THR A 339 -51.026 -18.042 -5.070 1.00 0.00 H -ATOM 5408 HA THR A 339 -52.226 -20.344 -6.171 1.00 0.00 H -ATOM 5409 HB THR A 339 -50.414 -18.555 -7.566 1.00 0.00 H -ATOM 5410 HG21 THR A 339 -51.871 -20.740 -8.607 1.00 0.00 H -ATOM 5411 HG22 THR A 339 -52.008 -19.352 -9.457 1.00 0.00 H -ATOM 5412 HG23 THR A 339 -50.536 -20.017 -9.211 1.00 0.00 H -ATOM 5413 HG1 THR A 339 -52.044 -17.300 -6.798 1.00 0.00 H -ATOM 5414 N VAL A 340 -50.634 -22.108 -6.953 1.00 0.00 N -ATOM 5415 CA VAL A 340 -49.702 -23.208 -7.141 1.00 0.00 C -ATOM 5416 C VAL A 340 -49.607 -23.566 -8.626 1.00 0.00 C -ATOM 5417 O VAL A 340 -50.613 -23.767 -9.307 1.00 0.00 O -ATOM 5418 CB VAL A 340 -50.106 -24.436 -6.302 1.00 0.00 C -ATOM 5419 CG1 VAL A 340 -49.303 -25.655 -6.721 1.00 0.00 C -ATOM 5420 CG2 VAL A 340 -49.889 -24.137 -4.830 1.00 0.00 C -ATOM 5421 H VAL A 340 -51.618 -22.125 -7.272 1.00 0.00 H -ATOM 5422 HA VAL A 340 -48.793 -22.909 -6.840 1.00 0.00 H -ATOM 5423 HB VAL A 340 -51.062 -24.633 -6.497 1.00 0.00 H -ATOM 5424 HG11 VAL A 340 -49.841 -26.483 -6.559 1.00 0.00 H -ATOM 5425 HG12 VAL A 340 -49.078 -25.591 -7.694 1.00 0.00 H -ATOM 5426 HG13 VAL A 340 -48.458 -25.700 -6.188 1.00 0.00 H -ATOM 5427 HG21 VAL A 340 -49.111 -24.669 -4.494 1.00 0.00 H -ATOM 5428 HG22 VAL A 340 -49.703 -23.161 -4.713 1.00 0.00 H -ATOM 5429 HG23 VAL A 340 -50.711 -24.385 -4.316 1.00 0.00 H -ATOM 5430 N ILE A 341 -48.377 -23.613 -9.123 1.00 0.00 N -ATOM 5431 CA ILE A 341 -48.129 -23.851 -10.538 1.00 0.00 C -ATOM 5432 C ILE A 341 -48.265 -25.332 -10.905 1.00 0.00 C -ATOM 5433 O ILE A 341 -47.782 -26.192 -10.178 1.00 0.00 O -ATOM 5434 CB ILE A 341 -46.719 -23.394 -10.938 1.00 0.00 C -ATOM 5435 CG1 ILE A 341 -46.436 -21.978 -10.430 1.00 0.00 C -ATOM 5436 CG2 ILE A 341 -46.518 -23.563 -12.427 1.00 0.00 C -ATOM 5437 CD1 ILE A 341 -45.127 -21.387 -10.938 1.00 0.00 C -ATOM 5438 H ILE A 341 -47.619 -23.467 -8.425 1.00 0.00 H -ATOM 5439 HA ILE A 341 -48.856 -23.366 -11.041 1.00 0.00 H -ATOM 5440 HB ILE A 341 -46.062 -24.010 -10.512 1.00 0.00 H -ATOM 5441 HG12 ILE A 341 -47.187 -21.383 -10.712 1.00 0.00 H -ATOM 5442 HG13 ILE A 341 -46.405 -22.003 -9.431 1.00 0.00 H -ATOM 5443 HG21 ILE A 341 -45.571 -23.350 -12.667 1.00 0.00 H -ATOM 5444 HG22 ILE A 341 -46.719 -24.507 -12.691 1.00 0.00 H -ATOM 5445 HG23 ILE A 341 -47.129 -22.946 -12.923 1.00 0.00 H -ATOM 5446 HD11 ILE A 341 -45.152 -21.346 -11.934 1.00 0.00 H -ATOM 5447 HD12 ILE A 341 -45.017 -20.469 -10.564 1.00 0.00 H -ATOM 5448 HD13 ILE A 341 -44.371 -21.966 -10.642 1.00 0.00 H -ATOM 5449 N ASP A 342 -48.925 -25.616 -12.024 1.00 0.00 N -ATOM 5450 CA ASP A 342 -48.965 -26.960 -12.597 1.00 0.00 C -ATOM 5451 C ASP A 342 -48.142 -26.985 -13.879 1.00 0.00 C -ATOM 5452 O ASP A 342 -48.521 -26.390 -14.883 1.00 0.00 O -ATOM 5453 CB ASP A 342 -50.401 -27.420 -12.884 1.00 0.00 C -ATOM 5454 CG ASP A 342 -50.454 -28.688 -13.763 1.00 0.00 C -ATOM 5455 OD1 ASP A 342 -49.566 -29.571 -13.642 1.00 0.00 O -ATOM 5456 OD2 ASP A 342 -51.396 -28.800 -14.578 1.00 0.00 O -ATOM 5457 H ASP A 342 -49.411 -24.799 -12.457 1.00 0.00 H -ATOM 5458 HA ASP A 342 -48.516 -27.573 -11.947 1.00 0.00 H -ATOM 5459 HB2 ASP A 342 -50.841 -27.624 -12.021 1.00 0.00 H -ATOM 5460 HB3 ASP A 342 -50.872 -26.693 -13.362 1.00 0.00 H -ATOM 5461 N HIS A 343 -47.026 -27.699 -13.851 1.00 0.00 N -ATOM 5462 CA HIS A 343 -46.061 -27.611 -14.931 1.00 0.00 C -ATOM 5463 C HIS A 343 -46.547 -28.213 -16.260 1.00 0.00 C -ATOM 5464 O HIS A 343 -45.954 -27.947 -17.311 1.00 0.00 O -ATOM 5465 CB HIS A 343 -44.750 -28.272 -14.485 1.00 0.00 C -ATOM 5466 CG HIS A 343 -44.166 -27.669 -13.241 1.00 0.00 C -ATOM 5467 H HIS A 343 -46.909 -28.303 -13.020 1.00 0.00 H -ATOM 5468 HA HIS A 343 -45.849 -26.628 -15.098 1.00 0.00 H -ATOM 5469 HB2 HIS A 343 -44.918 -29.248 -14.314 1.00 0.00 H -ATOM 5470 HB3 HIS A 343 -44.075 -28.186 -15.224 1.00 0.00 H -ATOM 5471 ND1 HIS A 343 -43.712 -26.367 -13.190 1.00 0.00 N -ATOM 5472 CD2 HIS A 343 -43.937 -28.193 -12.012 1.00 0.00 C -ATOM 5473 CE1 HIS A 343 -43.243 -26.112 -11.979 1.00 0.00 C -ATOM 5474 NE2 HIS A 343 -43.358 -27.205 -11.247 1.00 0.00 N -ATOM 5475 HD1 HIS A 343 -43.735 -25.719 -13.951 1.00 0.00 H -ATOM 5476 HD2 HIS A 343 -44.147 -29.120 -11.715 1.00 0.00 H -ATOM 5477 HE1 HIS A 343 -42.866 -25.243 -11.672 1.00 0.00 H -ATOM 5478 N THR A 344 -47.640 -28.978 -16.234 1.00 0.00 N -ATOM 5479 CA THR A 344 -48.142 -29.618 -17.458 1.00 0.00 C -ATOM 5480 C THR A 344 -49.111 -28.753 -18.271 1.00 0.00 C -ATOM 5481 O THR A 344 -49.294 -28.992 -19.466 1.00 0.00 O -ATOM 5482 CB THR A 344 -48.865 -30.965 -17.158 1.00 0.00 C -ATOM 5483 OG1 THR A 344 -50.092 -30.729 -16.453 1.00 0.00 O -ATOM 5484 CG2 THR A 344 -47.963 -31.907 -16.358 1.00 0.00 C -ATOM 5485 H THR A 344 -48.087 -29.078 -15.312 1.00 0.00 H -ATOM 5486 HA THR A 344 -47.343 -29.838 -18.050 1.00 0.00 H -ATOM 5487 HB THR A 344 -49.087 -31.416 -18.047 1.00 0.00 H -ATOM 5488 HG21 THR A 344 -48.280 -32.850 -16.468 1.00 0.00 H -ATOM 5489 HG22 THR A 344 -47.021 -31.833 -16.690 1.00 0.00 H -ATOM 5490 HG23 THR A 344 -47.993 -31.658 -15.389 1.00 0.00 H -ATOM 5491 HG1 THR A 344 -49.903 -30.358 -15.538 1.00 0.00 H -ATOM 5492 N LEU A 345 -49.747 -27.770 -17.638 1.00 0.00 N -ATOM 5493 CA LEU A 345 -50.703 -26.910 -18.363 1.00 0.00 C -ATOM 5494 C LEU A 345 -50.023 -26.058 -19.445 1.00 0.00 C -ATOM 5495 O LEU A 345 -49.040 -25.373 -19.151 1.00 0.00 O -ATOM 5496 CB LEU A 345 -51.453 -25.994 -17.382 1.00 0.00 C -ATOM 5497 CG LEU A 345 -52.241 -26.707 -16.288 1.00 0.00 C -ATOM 5498 CD1 LEU A 345 -52.933 -25.674 -15.389 1.00 0.00 C -ATOM 5499 CD2 LEU A 345 -53.273 -27.610 -16.943 1.00 0.00 C -ATOM 5500 H LEU A 345 -49.527 -27.662 -16.642 1.00 0.00 H -ATOM 5501 HA LEU A 345 -51.386 -27.504 -18.810 1.00 0.00 H -ATOM 5502 HB2 LEU A 345 -50.780 -25.413 -16.938 1.00 0.00 H -ATOM 5503 HB3 LEU A 345 -52.093 -25.449 -17.909 1.00 0.00 H -ATOM 5504 HG LEU A 345 -51.618 -27.253 -15.736 1.00 0.00 H -ATOM 5505 HD11 LEU A 345 -53.556 -25.123 -15.942 1.00 0.00 H -ATOM 5506 HD12 LEU A 345 -53.446 -26.150 -14.677 1.00 0.00 H -ATOM 5507 HD13 LEU A 345 -52.243 -25.086 -14.972 1.00 0.00 H -ATOM 5508 HD21 LEU A 345 -52.811 -28.283 -17.522 1.00 0.00 H -ATOM 5509 HD22 LEU A 345 -53.799 -28.086 -16.237 1.00 0.00 H -ATOM 5510 HD23 LEU A 345 -53.893 -27.059 -17.504 1.00 0.00 H -ATOM 5511 N PRO A 346 -50.551 -26.079 -20.690 1.00 0.00 N -ATOM 5512 CA PRO A 346 -50.042 -25.218 -21.766 1.00 0.00 C -ATOM 5513 C PRO A 346 -50.480 -23.755 -21.596 1.00 0.00 C -ATOM 5514 O PRO A 346 -51.437 -23.485 -20.853 1.00 0.00 O -ATOM 5515 CB PRO A 346 -50.671 -25.820 -23.021 1.00 0.00 C -ATOM 5516 CG PRO A 346 -51.951 -26.374 -22.537 1.00 0.00 C -ATOM 5517 CD PRO A 346 -51.709 -26.869 -21.137 1.00 0.00 C -ATOM 5518 HA PRO A 346 -49.035 -25.280 -21.827 1.00 0.00 H -ATOM 5519 HB2 PRO A 346 -50.817 -25.112 -23.715 1.00 0.00 H -ATOM 5520 HB3 PRO A 346 -50.082 -26.535 -23.401 1.00 0.00 H -ATOM 5521 HG2 PRO A 346 -52.676 -25.666 -22.542 1.00 0.00 H -ATOM 5522 HG3 PRO A 346 -52.263 -27.132 -23.132 1.00 0.00 H -ATOM 5523 HD2 PRO A 346 -52.499 -26.699 -20.547 1.00 0.00 H -ATOM 5524 HD3 PRO A 346 -51.493 -27.847 -21.127 1.00 0.00 H -ATOM 5525 N THR A 347 -49.781 -22.840 -22.272 1.00 0.00 N -ATOM 5526 CA THR A 347 -50.073 -21.400 -22.186 1.00 0.00 C -ATOM 5527 C THR A 347 -51.445 -21.116 -22.804 1.00 0.00 C -ATOM 5528 O THR A 347 -51.807 -21.722 -23.812 1.00 0.00 O -ATOM 5529 CB THR A 347 -48.944 -20.522 -22.883 1.00 0.00 C -ATOM 5530 OG1 THR A 347 -49.057 -19.144 -22.492 1.00 0.00 O -ATOM 5531 CG2 THR A 347 -48.973 -20.643 -24.407 1.00 0.00 C -ATOM 5532 H THR A 347 -49.016 -23.228 -22.862 1.00 0.00 H -ATOM 5533 HA THR A 347 -50.101 -21.141 -21.221 1.00 0.00 H -ATOM 5534 HB THR A 347 -48.041 -20.878 -22.572 1.00 0.00 H -ATOM 5535 HG21 THR A 347 -49.391 -19.823 -24.802 1.00 0.00 H -ATOM 5536 HG22 THR A 347 -48.039 -20.738 -24.755 1.00 0.00 H -ATOM 5537 HG23 THR A 347 -49.508 -21.447 -24.670 1.00 0.00 H -ATOM 5538 HG1 THR A 347 -48.248 -18.630 -22.793 1.00 0.00 H -ATOM 5539 N PRO A 348 -52.210 -20.194 -22.196 1.00 0.00 N -ATOM 5540 CA PRO A 348 -53.574 -19.861 -22.639 1.00 0.00 C -ATOM 5541 C PRO A 348 -53.700 -19.476 -24.120 1.00 0.00 C -ATOM 5542 O PRO A 348 -54.778 -19.679 -24.687 1.00 0.00 O -ATOM 5543 CB PRO A 348 -53.954 -18.676 -21.742 1.00 0.00 C -ATOM 5544 CG PRO A 348 -52.667 -18.195 -21.146 1.00 0.00 C -ATOM 5545 CD PRO A 348 -51.815 -19.410 -21.014 1.00 0.00 C -ATOM 5546 HA PRO A 348 -54.214 -20.629 -22.419 1.00 0.00 H -ATOM 5547 HB2 PRO A 348 -54.391 -17.949 -22.284 1.00 0.00 H -ATOM 5548 HB3 PRO A 348 -54.595 -18.967 -21.024 1.00 0.00 H -ATOM 5549 HG2 PRO A 348 -52.239 -17.512 -21.748 1.00 0.00 H -ATOM 5550 HG3 PRO A 348 -52.837 -17.769 -20.251 1.00 0.00 H -ATOM 5551 HD2 PRO A 348 -50.843 -19.189 -21.052 1.00 0.00 H -ATOM 5552 HD3 PRO A 348 -52.015 -19.916 -20.177 1.00 0.00 H -ATOM 5553 N GLU A 349 -52.628 -18.970 -24.737 1.00 0.00 N -ATOM 5554 CA GLU A 349 -52.648 -18.544 -26.152 1.00 0.00 C -ATOM 5555 C GLU A 349 -52.849 -19.714 -27.131 1.00 0.00 C -ATOM 5556 O GLU A 349 -52.888 -19.533 -28.357 1.00 0.00 O -ATOM 5557 CB GLU A 349 -51.352 -17.794 -26.501 1.00 0.00 C -ATOM 5558 CG GLU A 349 -51.030 -16.524 -25.733 1.00 0.00 C -ATOM 5559 CD GLU A 349 -49.760 -15.825 -26.103 1.00 0.00 C -ATOM 5560 OE1 GLU A 349 -48.992 -16.218 -26.970 1.00 0.00 O -ATOM 5561 OE2 GLU A 349 -49.565 -14.800 -25.417 1.00 0.00 O -ATOM 5562 H GLU A 349 -51.777 -18.900 -24.140 1.00 0.00 H -ATOM 5563 HA GLU A 349 -53.389 -17.867 -26.285 1.00 0.00 H -ATOM 5564 HB2 GLU A 349 -50.594 -18.432 -26.357 1.00 0.00 H -ATOM 5565 HB3 GLU A 349 -51.402 -17.554 -27.471 1.00 0.00 H -ATOM 5566 HG2 GLU A 349 -51.785 -15.883 -25.878 1.00 0.00 H -ATOM 5567 HG3 GLU A 349 -50.977 -16.760 -24.762 1.00 0.00 H -ATOM 5568 N ALA A 350 -52.971 -20.913 -26.572 1.00 0.00 N -ATOM 5569 CA ALA A 350 -53.182 -22.125 -27.344 1.00 0.00 C -ATOM 5570 C ALA A 350 -54.657 -22.500 -27.312 1.00 0.00 C -ATOM 5571 O ALA A 350 -55.014 -23.667 -27.438 1.00 0.00 O -ATOM 5572 CB ALA A 350 -52.316 -23.265 -26.801 1.00 0.00 C -ATOM 5573 H ALA A 350 -52.902 -20.907 -25.526 1.00 0.00 H -ATOM 5574 HA ALA A 350 -52.915 -21.957 -28.296 1.00 0.00 H -ATOM 5575 HB1 ALA A 350 -52.451 -23.341 -25.815 1.00 0.00 H -ATOM 5576 HB2 ALA A 350 -52.581 -24.120 -27.243 1.00 0.00 H -ATOM 5577 HB3 ALA A 350 -51.356 -23.071 -26.994 1.00 0.00 H -ATOM 5578 N ALA A 351 -55.510 -21.498 -27.126 1.00 0.00 N -ATOM 5579 CA ALA A 351 -56.958 -21.682 -27.167 1.00 0.00 C -ATOM 5580 C ALA A 351 -57.414 -21.866 -28.612 1.00 0.00 C -ATOM 5581 O ALA A 351 -58.550 -22.264 -28.870 1.00 0.00 O -ATOM 5582 CB ALA A 351 -57.672 -20.498 -26.521 1.00 0.00 C -ATOM 5583 H ALA A 351 -55.059 -20.573 -26.949 1.00 0.00 H -ATOM 5584 HA ALA A 351 -57.195 -22.507 -26.649 1.00 0.00 H -ATOM 5585 HB1 ALA A 351 -58.566 -20.375 -26.950 1.00 0.00 H -ATOM 5586 HB2 ALA A 351 -57.792 -20.675 -25.545 1.00 0.00 H -ATOM 5587 HB3 ALA A 351 -57.125 -19.672 -26.646 1.00 0.00 H -ATOM 5588 N GLU A 352 -56.527 -21.535 -29.549 1.00 0.00 N -ATOM 5589 CA GLU A 352 -56.777 -21.742 -30.972 1.00 0.00 C -ATOM 5590 C GLU A 352 -56.713 -23.232 -31.304 1.00 0.00 C -ATOM 5591 O GLU A 352 -57.300 -23.680 -32.287 1.00 0.00 O -ATOM 5592 CB GLU A 352 -55.747 -20.994 -31.817 1.00 0.00 C -ATOM 5593 CG GLU A 352 -55.221 -19.738 -31.180 1.00 0.00 C -ATOM 5594 CD GLU A 352 -54.535 -18.836 -32.176 1.00 0.00 C -ATOM 5595 OE1 GLU A 352 -54.994 -18.774 -33.337 1.00 0.00 O -ATOM 5596 OE2 GLU A 352 -53.517 -18.210 -31.801 1.00 0.00 O -ATOM 5597 H GLU A 352 -55.645 -21.118 -29.179 1.00 0.00 H -ATOM 5598 HA GLU A 352 -57.683 -21.385 -31.213 1.00 0.00 H -ATOM 5599 HB2 GLU A 352 -54.985 -21.604 -31.964 1.00 0.00 H -ATOM 5600 HB3 GLU A 352 -56.184 -20.746 -32.666 1.00 0.00 H -ATOM 5601 HG2 GLU A 352 -55.978 -19.239 -30.799 1.00 0.00 H -ATOM 5602 HG3 GLU A 352 -54.557 -19.985 -30.497 1.00 0.00 H -ATOM 5603 N PHE A 353 -55.998 -23.990 -30.471 1.00 0.00 N -ATOM 5604 CA PHE A 353 -55.697 -25.399 -30.744 1.00 0.00 C -ATOM 5605 C PHE A 353 -56.429 -26.342 -29.780 1.00 0.00 C -ATOM 5606 O PHE A 353 -55.976 -26.602 -28.659 1.00 0.00 O -ATOM 5607 CB PHE A 353 -54.180 -25.645 -30.674 1.00 0.00 C -ATOM 5608 CG PHE A 353 -53.373 -24.671 -31.488 1.00 0.00 C -ATOM 5609 CD1 PHE A 353 -53.293 -24.793 -32.868 1.00 0.00 C -ATOM 5610 CD2 PHE A 353 -52.712 -23.618 -30.872 1.00 0.00 C -ATOM 5611 CE1 PHE A 353 -52.557 -23.882 -33.625 1.00 0.00 C -ATOM 5612 CE2 PHE A 353 -51.976 -22.705 -31.620 1.00 0.00 C -ATOM 5613 CZ PHE A 353 -51.900 -22.840 -33.000 1.00 0.00 C -ATOM 5614 OXT PHE A 353 -57.493 -26.950 -29.933 1.00 0.00 O -ATOM 5615 H PHE A 353 -55.672 -23.497 -29.611 1.00 0.00 H -ATOM 5616 HA PHE A 353 -56.049 -25.600 -31.667 1.00 0.00 H -ATOM 5617 HB2 PHE A 353 -53.906 -25.558 -29.730 1.00 0.00 H -ATOM 5618 HB3 PHE A 353 -54.008 -26.553 -31.021 1.00 0.00 H -ATOM 5619 HD1 PHE A 353 -53.766 -25.537 -33.331 1.00 0.00 H -ATOM 5620 HD2 PHE A 353 -52.765 -23.512 -29.879 1.00 0.00 H -ATOM 5621 HE1 PHE A 353 -52.511 -23.995 -34.624 1.00 0.00 H -ATOM 5622 HE2 PHE A 353 -51.497 -21.946 -31.152 1.00 0.00 H -ATOM 5623 HZ PHE A 353 -51.372 -22.185 -33.540 1.00 0.00 H -END diff --git a/tests/test_data/xx/pdb_00006lu7/pdb_00006lu7_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_00006lu7/pdb_00006lu7_xyz-enrich.cif.gz index 42ad738ed..3a05453e1 100644 Binary files a/tests/test_data/xx/pdb_00006lu7/pdb_00006lu7_xyz-enrich.cif.gz and b/tests/test_data/xx/pdb_00006lu7/pdb_00006lu7_xyz-enrich.cif.gz differ diff --git a/tests/test_data/xx/pdb_00007fee/pdb_00007fee_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_00007fee/pdb_00007fee_xyz-enrich.cif.gz new file mode 100644 index 000000000..c1b96e900 Binary files /dev/null and b/tests/test_data/xx/pdb_00007fee/pdb_00007fee_xyz-enrich.cif.gz differ diff --git a/tests/test_data/xx/pdb_00008ufz/pdb_00008ufz_xyz-enrich.cif.gz b/tests/test_data/xx/pdb_00008ufz/pdb_00008ufz_xyz-enrich.cif.gz new file mode 100644 index 000000000..07cff687c Binary files /dev/null and b/tests/test_data/xx/pdb_00008ufz/pdb_00008ufz_xyz-enrich.cif.gz differ diff --git a/tests/test_eval.py b/tests/test_eval.py deleted file mode 100644 index bdf955d16..000000000 --- a/tests/test_eval.py +++ /dev/null @@ -1,309 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -import os -from pathlib import Path - -import numpy as np -import pandas as pd -import pytest -from plinder.core.index.system import PlinderSystem -from plinder.eval.docking import utils -from plinder.eval.docking.make_plots import plot_cmd -from plinder.eval.docking.stratify_test_set import stratify_cmd -from plinder.eval.docking.write_scores import evaluate_cmd - - -def mock_path_eval( - *, rel: str = "", download: bool = False, force_progress: bool = False -): - obj = Path( - "/".join( - [ - str(os.getenv("PLINDER_MOUNT")), - str(os.getenv("PLINDER_BUCKET")), - str(os.getenv("PLINDER_RELEASE")), - ] - ) - ) - return obj / rel if rel else obj - - -def mock_tanimoto_and_argmax(x, y): - max_sim = np.random.rand(len(y)) - argmaxs = np.random.choice(np.arange(len(x)), size=len(y)) - return max_sim, argmaxs - - -def mock_mmp_sim_dict(mmp_path): - mmp_sim_dict: dict[str, dict[str, float]] = {} - return mmp_sim_dict - - -@pytest.fixture -def mock_cpl_eval(read_plinder_eval_mount, monkeypatch): - # patch cpl at core.utils not core.index.utils because of unpack - monkeypatch.setattr( - "plinder.core.utils.cpl.get_plinder_path", - mock_path_eval, - ) - monkeypatch.setattr( - "plinder.core.utils.cpl.download_paths", - lambda **kws: None, - ) - monkeypatch.setattr( - "plinder.eval.docking.stratify_test_set.smallmols_similarity.tanimoto_maxsim_and_argmax", - mock_tanimoto_and_argmax, - ) - monkeypatch.setattr( - "plinder.eval.docking.stratify_test_set.smallmols_similarity.get_mmp_similarity_dict", - mock_mmp_sim_dict, - ) - - -def test_single_protein_single_ligand_scoring_named_sdf( - system_1a3b, predicted_named_pose_1a3b, mock_cpl_eval -): - reference_system = PlinderSystem(system_id=system_1a3b) - scores = utils.ModelScores.from_model_files( - predicted_named_pose_1a3b.parent.name, - Path(reference_system.receptor_cif), - [predicted_named_pose_1a3b], - reference_system, - score_protein=False, - score_posebusters=True, - ).summarize_scores() - assert list(scores.keys())[0] == "00001_ligand_pose_0" - - -def test_single_protein_single_ligand_scoring( - system_1a3b, predicted_pose_1a3b, mock_cpl_eval -): - reference_system = PlinderSystem(system_id=system_1a3b) - scores = utils.ModelScores.from_model_files( - predicted_pose_1a3b.parent.name, - Path(reference_system.receptor_pdb), - [predicted_pose_1a3b], - reference_system, - score_protein=True, - score_posebusters=True, - ).summarize_scores() - true_scores = { - "00001_rank1": { - "model": "1a3b__1__1.B__1.D", - "reference": "1a3b__1__1.B__1.D", - "num_reference_proteins": 1, - "num_reference_ligands": 1, - # TODO: fix model protein count - # "num_model_proteins": 1, - "num_model_ligands": 1, - "fraction_reference_ligands_mapped": 1.0, - "fraction_model_ligands_mapped": 1.0, - "lddt": 1.0, - "bb_lddt": 1.0, - "per_chain_lddt_ave": 0.9960159362549801, - "per_chain_bb_lddt_ave": 1.0, - "lddt_pli_ave": 0.8581504702194357, - "lddt_pli_wave": 0.8581504702194357, - "lddt_lp_ave": 1.0, - "lddt_lp_wave": 1.0, - "bisy_rmsd_ave": 1.6171839155715722, - "bisy_rmsd_wave": 1.6171839155715722, - "posebusters_mol_pred_loaded": 1.0, - "posebusters_mol_cond_loaded": 1.0, - "posebusters_sanitization": 1.0, - "posebusters_inchi_convertible": 1.0, - "posebusters_all_atoms_connected": 1.0, - "posebusters_bond_lengths": 1.0, - "posebusters_bond_angles": 1.0, - "posebusters_internal_steric_clash": 1.0, - "posebusters_aromatic_ring_flatness": 1.0, - "posebusters_double_bond_flatness": 1.0, - "posebusters_internal_energy": 1.0, - "posebusters_protein-ligand_maximum_distance": 1.0, - "posebusters_minimum_distance_to_protein": 0.0, - "posebusters_minimum_distance_to_organic_cofactors": 1.0, - "posebusters_minimum_distance_to_inorganic_cofactors": 1.0, - "posebusters_minimum_distance_to_waters": 1.0, - "posebusters_volume_overlap_with_protein": 1.0, - "posebusters_volume_overlap_with_organic_cofactors": 1.0, - "posebusters_volume_overlap_with_inorganic_cofactors": 1.0, - "posebusters_volume_overlap_with_waters": 1.0, - "lddt_pli": 0.8581504702194357, - "lddt_lp": 1.0, - "bisy_rmsd": 1.6171839155715722, - "best_rmsd_matched_reference_chain": "1.D", - "best_pli_matched_reference_chain": "1.D", - } - } - - # for k in true_scores: - # assert k in scores - # if type(true_scores[k]) == float: - # assert np.isclose( - # true_scores[k], scores[k] - # ), f"{k}: {true_scores[k]} != {scores[k]}" - # else: - # assert true_scores[k] == scores[k], f"{k}: {true_scores[k]} != {scores[k]}" - - for l in true_scores: - assert l in scores - for k in true_scores[l]: - assert k in scores[l] - if type(true_scores[l][k]) == float: - assert np.isclose( - scores[l][k], true_scores[l][k] - ), f"{k}: {scores[l][k]} != {true_scores[l][k]}" - else: - assert ( - scores[l][k] == true_scores[l][k] - ), f"{k}: {scores[l][k]} != {true_scores[l][k]}" - - -def test_multi_protein_single_ligand_scoring( - system_1ai5, predicted_pose_1ai5, mock_cpl_eval -): - reference_system = PlinderSystem(system_id=system_1ai5) - scores = utils.ModelScores.from_model_files( - predicted_pose_1ai5.parent.name, - Path(reference_system.receptor_pdb), - [predicted_pose_1ai5], - reference_system, - score_protein=True, - score_posebusters=True, - ).summarize_scores() - true_scores = { - "00001_rank1": { - "model": "1ai5__1__1.A_1.B__1.D", - "reference": "1ai5__1__1.A_1.B__1.D", - "num_reference_proteins": 2, - "num_reference_ligands": 1, - # TODO: fix model protein count - # "num_model_proteins": 2, - "num_model_ligands": 1, - "fraction_reference_ligands_mapped": 1.0, - "fraction_model_ligands_mapped": 1.0, - "lddt": 1.0, - "bb_lddt": 1.0, - "per_chain_lddt_ave": 0.9991023339317774, - "per_chain_bb_lddt_ave": 1.0, - "qs_global": 1.0, - "qs_best": 1.0, - "dockq_wave": 1.0, - "dockq_ave": 1.0, - "lddt_pli_ave": 0.5106951871657754, - "lddt_pli_wave": 0.5106951871657754, - "lddt_lp_ave": 1.0, - "lddt_lp_wave": 1.0, - "bisy_rmsd_ave": 3.6651428915654645, - "bisy_rmsd_wave": 3.6651428915654645, - "posebusters_mol_pred_loaded": 1.0, - "posebusters_mol_cond_loaded": 1.0, - "posebusters_sanitization": 1.0, - "posebusters_inchi_convertible": 1.0, - "posebusters_all_atoms_connected": 1.0, - "posebusters_bond_lengths": 1.0, - "posebusters_bond_angles": 1.0, - "posebusters_internal_steric_clash": 1.0, - "posebusters_aromatic_ring_flatness": 1.0, - "posebusters_double_bond_flatness": 1.0, - "posebusters_internal_energy": 1.0, - "posebusters_protein-ligand_maximum_distance": 1.0, - "posebusters_minimum_distance_to_protein": 0.0, - "posebusters_minimum_distance_to_organic_cofactors": 1.0, - "posebusters_minimum_distance_to_inorganic_cofactors": 1.0, - "posebusters_minimum_distance_to_waters": 1.0, - "posebusters_volume_overlap_with_protein": 0.0, - "posebusters_volume_overlap_with_organic_cofactors": 1.0, - "posebusters_volume_overlap_with_inorganic_cofactors": 1.0, - "posebusters_volume_overlap_with_waters": 1.0, - "lddt_pli": 0.5106951871657754, - "lddt_lp": 1.0, - "bisy_rmsd": 3.6651428915654645, - "best_rmsd_matched_reference_chain": "1.D", - "best_pli_matched_reference_chain": "1.D", - } - } - - for l in true_scores: - assert l in scores - for k in true_scores[l]: - assert k in scores[l] - if type(true_scores[l][k]) == float: - assert np.isclose( - scores[l][k], true_scores[l][k] - ), f"{k}: {scores[l][k]} != {true_scores[l][k]}" - else: - assert ( - scores[l][k] == true_scores[l][k] - ), f"{k}: {scores[l][k]} != {true_scores[l][k]}" - - -# TODO: add multiligand test! - - -@pytest.fixture -def prediction_csv(read_plinder_eval_mount, mock_cpl_eval, tmp_path): - csv = f"""\ -id,reference_system_id,receptor_file,rank,confidence,ligand_file -1ai5__1__1.A_1.B__1.D,1ai5__1__1.A_1.B__1.D,,1,1.0,{read_plinder_eval_mount}/predicted_poses/1ai5__1__1.A_1.B__1.D/rank1.sdf -1a3b__1__1.B__1.D,1a3b__1__1.B__1.D,,1,1.0,{read_plinder_eval_mount}/predicted_poses/1a3b__1__1.B__1.D/rank1.sdf -""" - fn = tmp_path / "prediction.csv" - with fn.open("w") as f: - f.write(csv) - return fn - - -def test_evaluate_stratify_plot_cmds(prediction_csv, mock_cpl_eval): - from plinder.core.utils import config - - config._config._clear() - cfg = config.get_config() - - args = [ - "--prediction_file", - f"{prediction_csv}", - "--output_dir", - f"{prediction_csv.parent}", - "--num_processes", - "8", - ] - evaluate_cmd(args=args) - - score_df = pd.read_parquet(f"{prediction_csv.parent}/scores.parquet") - assert np.allclose( - score_df.sort_values(by="reference").bisy_rmsd.to_list(), - [1.617184, 3.665143], - ) - - eval_split_file = Path(cfg.data.plinder_dir) / "splits" / "split.parquet" - - args = [ - "--split_file", - f"{eval_split_file}", - "--output_dir", - f"{prediction_csv.parent}", - ] - stratify_cmd(args=args) - - stratify_df = pd.read_parquet(f"{prediction_csv.parent}/test_set.parquet") - assert np.allclose(stratify_df.novel_all.to_list(), [True, True]) - - args = [ - "--score_file", - f"{prediction_csv.parent}/scores.parquet", - "--data_file", - f"{prediction_csv.parent}/test_set.parquet", - "--output_dir", - f"{prediction_csv.parent}/plots", - "--max_top_n", - "1", - ] - plot_cmd(args=args) - result_df = pd.read_csv(Path(prediction_csv.parent) / "plots" / "results.csv") - truth = pd.read_csv(Path(cfg.data.plinder_dir) / "results.csv") - assert result_df.equals(truth) - assert (Path(prediction_csv.parent) / "plots" / "merged.parquet").exists() - assert ( - Path(prediction_csv.parent) / "plots" / "delta_lDDT_PLI_topn1.html" - ).exists() diff --git a/tests/test_eval_batch.py b/tests/test_eval_batch.py new file mode 100644 index 000000000..4fe623f8b --- /dev/null +++ b/tests/test_eval_batch.py @@ -0,0 +1,479 @@ +"""Folder evaluation keeps failures, native assignments and bounded workers.""" + +import gzip +import json +import multiprocessing +import os +import shutil +from concurrent.futures import ProcessPoolExecutor +from types import SimpleNamespace + +import pandas as pd +import pytest + +from plinder.core.release import PlinderRelease +from plinder.eval import batch, evaluate_predictions +from plinder.eval.batch import _ligand_rows, _Reference + + +def _initialize_with_loaded_blas(): + from threadpoolctl import threadpool_info, threadpool_limits + + # pandas/NumPy were imported before the ProcessPool initializer. Ensure the + # loaded runtime really has more than one thread, independent of node defaults. + threadpool_limits(limits=2) + global _pools_before_initializer + _pools_before_initializer = threadpool_info() + batch._worker_threads() + + +def _observe_worker_blas(): + import numpy as np + from threadpoolctl import threadpool_info + + values = np.ones((16, 16)) + assert (values @ values).sum() == 4096 + return _pools_before_initializer, threadpool_info() + + +def test_worker_initializer_limits_already_loaded_blas(): + from threadpoolctl import threadpool_info + + parent_environment = dict(os.environ) + parent_pools = threadpool_info() + with ProcessPoolExecutor( + max_workers=1, + mp_context=multiprocessing.get_context("spawn"), + initializer=_initialize_with_loaded_blas, + ) as pool: + before, after = pool.submit(_observe_worker_blas).result(timeout=60) + before_blas = [entry for entry in before if entry["user_api"] == "blas"] + after_blas = [entry for entry in after if entry["user_api"] == "blas"] + assert before_blas and all(entry["num_threads"] == 2 for entry in before_blas) + assert after_blas and all(entry["num_threads"] == 1 for entry in after_blas) + assert all(entry["num_threads"] == 1 for entry in after) + assert os.environ == parent_environment + assert threadpool_info() == parent_pools + + +@pytest.fixture +def reference(test_dir): + root = test_dir / "reconstructed_systems/1avd__1__1.A__1.C" + return _Reference( + "ligands", + "1avd__1__1.A__1.C", + root / "receptor.cif", + {"reference_ligand": root / "ligand_files/1.C.sdf"}, + ) + + +def test_ligand_summary_keeps_independent_assignments_and_missing_ligands(tmp_path): + paths = {"one": tmp_path / "one.sdf", "missing": tmp_path / "missing.sdf"} + ref = _Reference("ligands", "reference", tmp_path / "ref.cif", paths) + + def metric(model): + return { + "assigned_scores": [ + { + "reference_ligand": str(paths["one"]), + "model_ligand": model, + "score": 0.8, + "coverage": 1.0, + "bb_rmsd": 0.2, + "lddt_lp": 0.9, + } + ], + "reference_ligand_unassigned_reason": { + str(paths["missing"]): ["no_match", "No matching model ligand"] + }, + } + + native = { + "reference_ligands": list(map(str, paths.values())), + "rmsd": metric("model1"), + "lddt_pli": metric("model2"), + } + rows = _ligand_rows(native, ref, {"model1": "A", "model2": "B"}) + assert rows[0]["rmsd_model_ligand"] == "A" + assert rows[0]["lddt_pli_model_ligand"] == "B" + assert rows[1] == { + "ligand_id": "missing", + "status": "unassigned", + "rmsd_unassigned": "no_match", + "lddt_pli_unassigned": "no_match", + } + native["rmsd"]["assigned_scores"].append(native["rmsd"]["assigned_scores"][0]) + with pytest.raises(ValueError, match="twice"): + _ligand_rows(native, ref, {"model1": "A", "model2": "B"}) + + +def test_reference_lookup_uses_release_and_proper_selection(monkeypatch, tmp_path): + release = PlinderRelease(data_dir=tmp_path) + calls = [] + + def query(table, **kwargs): + calls.append((table, kwargs)) + return pd.DataFrame( + { + "system_id": ["system", "system"] + if table == "annotation" + else ["interface"] + } + ) + + monkeypatch.setattr(batch, "query_table", query) + + def system(**kwargs): + assert kwargs["release"] is release + return SimpleNamespace(receptor_cif=tmp_path / "receptor.cif") + + def selected(reference, *, include_all_ligands): + assert include_all_ligands is False + return {"proper": tmp_path / "whole.sdf"} + + monkeypatch.setattr(batch, "PlinderSystem", system) + monkeypatch.setattr(batch, "reference_ligands", selected) + monkeypatch.setattr( + batch, + "PlinderInterface", + lambda **kwargs: SimpleNamespace(interface_cif=tmp_path / "interface.cif"), + ) + refs, failures = batch._references("1avd", "both", release, False) + assert failures == [] + assert [r.system_id for r in refs] == ["system", "interface"] + assert refs[0].ligands == {"proper": tmp_path / "whole.sdf"} + assert all( + kwargs["release"] is release + and kwargs["filters"] == [("entry_pdb_id", "==", "1avd")] + for _, kwargs in calls + ) + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +def test_native_folder_evaluation_with_two_workers( + reference, test_dir, tmp_path, monkeypatch +): + pytest.importorskip("posebusters") + input_dir = tmp_path / "predictions" + folder = input_dir / "1avd" + folder.mkdir(parents=True) + system = reference.receptor.parent + shutil.copyfile(system / "system.cif", folder / "complete.CIF") + shutil.copyfile(reference.receptor, folder / "missing.cif") + interface = _Reference( + "interfaces", + "dimer", + test_dir / "reconstructed_systems/1avd__1__1.A_2.A__1.D/receptor.cif", + ) + monkeypatch.setattr( + batch, "_references", lambda *args: ([reference, interface], []) + ) + tables = evaluate_predictions( + input_dir, output_dir=tmp_path / "evaluation", num_workers=2 + ) + assert tables["failures"].empty, tables["failures"].to_dict("records") + ligands = tables["ligands"].set_index("prediction") + assert len(ligands) == 2 + assert ligands.loc["1avd/complete.CIF", "rmsd"] == pytest.approx(0, abs=1e-3) + assert ligands.loc["1avd/complete.CIF", "lddt_pli"] == pytest.approx(1) + assert ligands.loc["1avd/missing.cif", "status"] == "unassigned" + assert pd.isna(ligands.loc["1avd/missing.cif", "rmsd"]) + assert tables["interfaces"]["dockq_ave_full"].eq(0).all() + assert set(tables["posebusters"]["model_ligand"]) == {"1.C"} + assert tables["posebusters"]["mol_cond_loaded"].all() + output = tmp_path / "evaluation" + for key in ("ligands", "interfaces", "posebusters"): + pd.testing.assert_frame_equal( + pd.read_parquet(output / f"{key}.parquet"), tables[key] + ) + assert (output / "failures.tsv").is_file() + assert list((output / "details").rglob("*.json")) + + +def test_worker_failure_preserves_expected_rows(reference, tmp_path, monkeypatch): + folder = tmp_path / "predictions" / "1avd" + folder.mkdir(parents=True) + (folder / "broken.cif").write_text("not a CIF") + interface = _Reference("interfaces", "interface", reference.receptor) + monkeypatch.setattr( + batch, "_references", lambda *args: ([reference, interface], []) + ) + tables = evaluate_predictions( + folder.parent, + output_dir=tmp_path / "evaluation", + num_workers=1, + ost_executable=str(tmp_path / "absent-ost"), + ) + assert tables["ligands"]["status"].tolist() == ["error"] + assert tables["interfaces"]["status"].tolist() == ["error"] + assert set(tables["failures"]["stage"]) == {"prepare", "interfaces"} + assert tables["ligands"]["rmsd"].isna().all() + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +@pytest.mark.parametrize("suffix", [".pdb", ".PDB", ".pdb.gz", ".PDB.gz"]) +def test_native_pdb_interface_evaluation(test_dir, tmp_path, monkeypatch, suffix): + from biotite.structure.io import pdb + + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + read_mmcif_file, + ) + + reference = _Reference( + "interfaces", + "dimer", + test_dir / "reconstructed_systems/1avd__1__1.A_2.A__1.D/receptor.cif", + ) + atoms = get_structure_with_altloc(read_mmcif_file(reference.receptor)) + # PDB needs single-character chains; OST must map these to the reference. + atoms.chain_id = ["R" if chain == "1.A" else "L" for chain in atoms.chain_id] + model = pdb.PDBFile() + model.set_structure(atoms) + folder = tmp_path / "predictions" / "dimer" + folder.mkdir(parents=True) + path = folder / f"model{suffix}" + if suffix.endswith(".gz"): + with gzip.open(path, "wt") as stream: + model.write(stream) + else: + model.write(path) + original = path.read_bytes() + monkeypatch.setattr(batch, "_references", lambda *args: ([reference], [])) + tables = evaluate_predictions( + folder.parent, output_dir=tmp_path / "evaluation", mode="interfaces" + ) + assert tables["failures"].empty, tables["failures"].to_dict("records") + row = tables["interfaces"].iloc[0] + assert row["prediction"] == f"dimer/model{suffix}" + assert row["status"] == "success" + for metric in ("lddt", "ilddt", "qs_global", "qs_best", "dockq_ave_full"): + assert row[metric] == pytest.approx(1) + assert tables["ligands"].empty + assert tables["posebusters"].empty + assert path.read_bytes() == original + assert not list((tmp_path / "evaluation" / "details").rglob("*.cif")) + + +def test_pdb_ligand_preparation_reports_format_error(reference, tmp_path, monkeypatch): + folder = tmp_path / "predictions" / "1avd" + folder.mkdir(parents=True) + (folder / "model.pdb").write_text("HEADER PREDICTION\nEND\n") + monkeypatch.setattr(batch, "_references", lambda *args: ([reference], [])) + tables = evaluate_predictions( + folder.parent, output_dir=tmp_path / "evaluation", mode="ligands" + ) + assert tables["ligands"]["status"].tolist() == ["error"] + assert tables["ligands"]["rmsd"].isna().all() + assert tables["failures"]["stage"].tolist() == ["prepare"] + assert "receptor with ligand SDFs" in tables["failures"].iloc[0]["error"] + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +@pytest.mark.parametrize("suffix", [".pdb", ".cif"]) +def test_native_paired_ligand_evaluation(reference, tmp_path, monkeypatch, suffix): + from biotite.structure.io import pdb + from rdkit import Chem + + from plinder.data.annotations.cif_utils import ( + get_structure_with_altloc, + read_mmcif_file, + ) + + pytest.importorskip("posebusters") + folder = tmp_path / "predictions" / "1avd" + folder.mkdir(parents=True) + receptor = folder / f"close{suffix}" + if suffix == ".pdb": + atoms = get_structure_with_altloc(read_mmcif_file(reference.receptor)) + atoms.chain_id[:] = "R" + model = pdb.PDBFile() + model.set_structure(atoms) + model.write(receptor) + else: + shutil.copyfile(reference.receptor, receptor) + for name in ("far", "missing", "different"): + shutil.copyfile(receptor, folder / f"{name}{suffix}") + (folder / f"{name}.ligands").mkdir() + original_sdf = reference.ligands["reference_ligand"] + shutil.copyfile(original_sdf, folder / "close.SDF") + molecule = next(Chem.SDMolSupplier(str(original_sdf), removeHs=False)) + conformer = molecule.GetConformer() + for index in range(molecule.GetNumAtoms()): + position = conformer.GetAtomPosition(index) + conformer.SetAtomPosition(index, (position.x + 100, position.y, position.z)) + with Chem.SDWriter(str(folder / "far.ligands/LIG.sdf")) as writer: + writer.write(molecule) + other = Chem.MolFromSmiles("CCO") + conformer = Chem.Conformer(other.GetNumAtoms()) + for index in range(other.GetNumAtoms()): + conformer.SetAtomPosition(index, (100 + index * 1.5, 0, 0)) + other.AddConformer(conformer) + with Chem.SDWriter(str(folder / "different.ligands/LIG.sdf")) as writer: + writer.write(other) + monkeypatch.setattr(batch, "_references", lambda *args: ([reference], [])) + tables = evaluate_predictions( + folder.parent, output_dir=tmp_path / "evaluation", mode="ligands", num_workers=2 + ) + assert tables["failures"].empty, tables["failures"].to_dict("records") + rows = tables["ligands"].set_index("prediction") + assert len(rows) == 4 + assert rows.loc[f"1avd/close{suffix}", "rmsd"] == pytest.approx(0, abs=1e-3) + assert rows.loc[f"1avd/close{suffix}", "lddt_pli"] == pytest.approx(1) + assert rows.loc[f"1avd/far{suffix}", "status"] == "success" + assert pd.isna(rows.loc[f"1avd/far{suffix}", "rmsd"]) + assert rows.loc[f"1avd/far{suffix}", "rmsd_unassigned"] == "model_binding_site" + assert rows.loc[f"1avd/far{suffix}", "lddt_pli"] == pytest.approx(0) + assert rows.loc[f"1avd/far{suffix}", "lddt_pli_model_ligand"] == "LIG.sdf" + assert rows.loc[f"1avd/missing{suffix}", "status"] == "unassigned" + assert rows.loc[f"1avd/different{suffix}", "status"] == "unassigned" + assert rows.loc[f"1avd/different{suffix}", "rmsd_unassigned"] == "identity" + # Different chemistry with the same input filename stays prediction-specific. + prepared_other = ( + tmp_path + / "evaluation" + / "details" + / "1avd" + / f"different{suffix}" + / "model" + / "ligand_0000.sdf" + ) + assert Chem.MolToSmiles(next(Chem.SDMolSupplier(str(prepared_other)))) == "CCO" + checks = tables["posebusters"].set_index("prediction") + assert len(checks) == 3 + assert checks["mol_cond_loaded"].all() + assert checks.loc[f"1avd/close{suffix}", "model_ligand"] == "close.SDF" + assert checks.loc[f"1avd/far{suffix}", "model_ligand"] == "LIG.sdf" + assert checks.loc[f"1avd/different{suffix}", "model_ligand"] == "LIG.sdf" + + +def test_worker_count_is_bounded_and_results_do_not_reuse_old_files( + reference, tmp_path, monkeypatch +): + """Use real spawned workers and a tiny tool double to observe concurrency.""" + folder = tmp_path / "predictions" / "1avd" + folder.mkdir(parents=True) + for index in range(5): + (folder / f"model{index}.cif").write_text("input handled by test tool") + events = tmp_path / "events" + events.mkdir() + tool = tmp_path / "ost" + tool.write_text( + "#!/usr/bin/env python\n" + + f""" +import json, os, pathlib, sys, time +args = sys.argv +events = pathlib.Path({str(events)!r}) +start = time.monotonic_ns() +time.sleep(0.1) +end = time.monotonic_ns() +(events / str(os.getpid())).write_text(json.dumps([start, end, os.environ['OMP_NUM_THREADS']])) +pathlib.Path(args[args.index('--output') + 1]).write_text(json.dumps({{'status': 'SUCCESS', 'lddt': 1, 'ilddt': 1, 'qs_global': 1, 'qs_best': 1, 'dockq': [1], 'dockq_ave_full': 1, 'dockq_wave_full': 1}})) +""" + ) + tool.chmod(0o755) + monkeypatch.setattr( + batch, + "_references", + lambda *args: ([_Reference("interfaces", "interface", reference.receptor)], []), + ) + output = tmp_path / "evaluation" + output.mkdir() + pd.DataFrame({"old": [True]}).to_parquet(output / "interfaces.parquet") + tables = evaluate_predictions( + folder.parent, + output_dir=output, + mode="interfaces", + num_workers=2, + ost_executable=tool, + ) + assert tables["failures"].empty + assert len(tables["interfaces"]) == 5 + intervals = [json.loads(path.read_text()) for path in events.iterdir()] + assert len(intervals) == 5 and all(threads == "1" for _, _, threads in intervals) + timeline = sorted( + [(start, 1) for start, _, _ in intervals] + + [(end, -1) for _, end, _ in intervals] + ) + active = maximum = 0 + for _, delta in timeline: + active += delta + maximum = max(maximum, active) + assert 1 <= maximum <= 2 + assert "old" not in pd.read_parquet(output / "interfaces.parquet") + + +@pytest.mark.parametrize("workers", [0, -1, True, 1.5]) +def test_invalid_worker_count(tmp_path, workers): + with pytest.raises(ValueError, match="positive integer"): + evaluate_predictions(tmp_path, output_dir=tmp_path / "out", num_workers=workers) + + +def test_failed_reference_does_not_hide_other_references(tmp_path, monkeypatch): + def query(table, **kwargs): + if table == "interface_annotations": + raise FileNotFoundError("interface table") + return pd.DataFrame({"system_id": ["broken", "good"]}) + + def system(*, system_id, release): + if system_id == "broken": + raise ValueError("missing source") + return SimpleNamespace(receptor_cif=tmp_path / "receptor.cif") + + monkeypatch.setattr(batch, "query_table", query) + monkeypatch.setattr(batch, "PlinderSystem", system) + monkeypatch.setattr( + batch, + "reference_ligands", + lambda *args, **kwargs: {"ligand": tmp_path / "pose.sdf"}, + ) + references, failures = batch._references( + "1avd", "both", PlinderRelease(data_dir=tmp_path), False + ) + assert [ref.system_id for ref in references] == ["good"] + assert {failure["system_id"] for failure in failures} == {"broken", "1avd"} + + +def test_unavailable_references_produce_failure_table(tmp_path, monkeypatch): + folder = tmp_path / "predictions" / "1avd" + folder.mkdir(parents=True) + (folder / "prediction.cif").touch() + + def unavailable(*args, **kwargs): + raise FileNotFoundError("missing release") + + monkeypatch.setattr(batch, "query_table", unavailable) + output = tmp_path / "evaluation" + tables = evaluate_predictions(folder.parent, output_dir=output, mode="ligands") + assert tables["ligands"].empty + assert tables["failures"]["stage"].tolist() == ["reference"] + assert pd.read_csv(output / "failures.tsv", sep="\t")["prediction"].tolist() == [ + "1avd/prediction.cif" + ] + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +def test_native_evaluation_from_shared_table(reference, tmp_path, monkeypatch): + folder = tmp_path / "inputs" + folder.mkdir() + shutil.copyfile(reference.receptor, folder / "receptor.cif") + shutil.copyfile(reference.ligands["reference_ligand"], folder / "pose.sdf") + table = folder / "inputs.tsv" + pd.DataFrame( + { + "input_id": ["prediction_1"], + "reference_id": ["1avd"], + "structure_path": ["receptor.cif"], + "ligand_path": ["pose.sdf"], + } + ).to_csv(table, sep="\t", index=False) + monkeypatch.setattr(batch, "_references", lambda *args: ([reference], [])) + results = evaluate_predictions( + table, output_dir=tmp_path / "results", mode="ligands", posebusters=False + ) + assert results["failures"].empty, results["failures"].to_dict("records") + row = results["ligands"].iloc[0] + assert row["prediction"] == "prediction_1" + assert row["rmsd_model_ligand"] == "pose.sdf" + assert row["rmsd"] == pytest.approx(0, abs=1e-3) + assert row["lddt_pli"] == pytest.approx(1) diff --git a/tests/test_eval_cli.py b/tests/test_eval_cli.py new file mode 100644 index 000000000..78b7aac53 --- /dev/null +++ b/tests/test_eval_cli.py @@ -0,0 +1,130 @@ +"""The command line forwards to the same evaluation API and reports failures.""" + +import json +import subprocess +import sys +from pathlib import Path + +import pandas as pd +import pytest +import tomli + +from plinder.eval import cli + + +@pytest.mark.parametrize("failures", [[], [{"error": "missing reference"}]]) +def test_cli_forwards_options_and_reports_status( + monkeypatch, tmp_path, capsys, failures +): + observed = {} + + def evaluate(predictions, **kwargs): + observed.update(predictions=predictions, **kwargs) + return { + "ligands": pd.DataFrame({"status": ["unassigned"]}), + "failures": pd.DataFrame(failures), + } + + monkeypatch.setattr(cli, "evaluate_predictions", evaluate) + code = cli.main( + [ + str(tmp_path / "predictions"), + "--output-dir", + str(tmp_path / "results"), + "--mode", + "ligands", + "--num-workers", + "3", + "--data-dir", + str(tmp_path / "release"), + "--no-posebusters", + "--include-all-ligands", + "--ligand-smiles", + json.dumps({"LIG": "CCO"}), + "--ligand-ccd-codes", + json.dumps({"OTHER": "ATP"}), + "--ligand-chain", + "P", + "--ligand-chain", + "Q", + "--ligand-options=--min-pep-length 4", + "--interface-options=--custom-mapping 'A:long chain'", + "--ost-executable", + "/custom/bin/ost", + ] + ) + assert code == int(bool(failures)) + assert observed["predictions"] == tmp_path / "predictions" + assert observed["output_dir"] == tmp_path / "results" + assert observed["release"].data_dir == tmp_path / "release" + assert observed["mode"] == "ligands" and observed["num_workers"] == 3 + assert observed["posebusters"] is False + assert observed["include_all_ligands"] is True + assert observed["ligand_smiles"] == {"LIG": "CCO"} + assert observed["ligand_ccd_codes"] == {"OTHER": "ATP"} + assert observed["ligand_chains"] == ["P", "Q"] + assert observed["ligand_options"] == ["--min-pep-length", "4"] + assert observed["interface_options"] == ["--custom-mapping", "A:long chain"] + assert observed["ost_executable"] == "/custom/bin/ost" + assert "ligands: 1 rows" in capsys.readouterr().out + + +@pytest.mark.parametrize("value", ["bad JSON", "[]", '{"LIG": 1}', '{"LIG": ""}']) +def test_cli_rejects_invalid_chemistry_mapping(tmp_path, value): + with pytest.raises(SystemExit) as exc: + cli.main( + [ + str(tmp_path), + "--output-dir", + str(tmp_path / "out"), + "--ligand-smiles", + value, + ] + ) + assert exc.value.code == 2 + + +def test_cli_rejects_invalid_workers_before_loading_release(tmp_path): + with pytest.raises(SystemExit) as exc: + cli.main( + [str(tmp_path), "--output-dir", str(tmp_path / "out"), "--num-workers", "0"] + ) + assert exc.value.code == 2 + assert not (tmp_path / "out").exists() + + +def test_cli_help_without_optional_evaluation_packages(): + result = subprocess.run( + [ + sys.executable, + "-c", + """ +import importlib.abc +import runpy +import sys + +class NoEvaluationPackages(importlib.abc.MetaPathFinder): + def find_spec(self, fullname, path=None, target=None): + if fullname.split('.')[0] in {'ost', 'posebusters', 'PDBValidation', 'networkit'}: + raise ModuleNotFoundError(fullname) + +sys.meta_path.insert(0, NoEvaluationPackages()) +sys.argv = ['plinder_eval', '--help'] +runpy.run_module('plinder.eval.cli', run_name='__main__') +""", + ], + capture_output=True, + text=True, + check=True, + ) + assert "--num-workers" in result.stdout + assert "--ligand-ccd-codes" in result.stdout + assert "--prediction_file" not in result.stdout + + +def test_packaged_command_uses_new_evaluator(): + config = tomli.loads((Path(__file__).parents[1] / "pyproject.toml").read_text()) + assert config["project"]["scripts"]["plinder_eval"] == "plinder.eval.cli:main" + assert ( + not {"plinder_stratify", "plinder_plot"} & config["project"]["scripts"].keys() + ) diff --git a/tests/test_eval_commands.py b/tests/test_eval_commands.py new file mode 100644 index 000000000..bda4901e3 --- /dev/null +++ b/tests/test_eval_commands.py @@ -0,0 +1,186 @@ +"""CLI contracts and small comparisons using the installed evaluation tools.""" + +import json +import shutil +import subprocess +from pathlib import Path + +import pandas as pd +import pytest + +from plinder.eval.commands import run_openstructure, run_posebusters + + +@pytest.mark.parametrize("failure", ["exit", "absent", "status", "malformed"]) +def test_failed_ost_run_preserves_previous_result(tmp_path, monkeypatch, failure): + output = tmp_path / "result.json" + output.write_text('{"previous": true}') + + def run(command, *, stdout, stderr, check): + pending = Path(command[-1]) + stdout.write("diagnostic from tool") + if failure == "status": + pending.write_text('{"status": "FAILURE", "exception": "bad CIF"}') + elif failure == "malformed": + pending.write_text("not JSON") + return subprocess.CompletedProcess(command, 1 if failure == "exit" else 0) + + monkeypatch.setattr(subprocess, "run", run) + with pytest.raises((RuntimeError, json.JSONDecodeError)): + run_openstructure( + "model.cif", "reference.cif", output, action="compare-structures" + ) + assert output.read_text() == '{"previous": true}' + assert output.with_suffix(".json.log").read_text() == "diagnostic from tool" + assert not list(tmp_path.glob(".evaluation-*")) + + +def test_ost_retains_native_fields_and_arguments(tmp_path, monkeypatch): + native = { + "status": "SUCCESS", + "dockq": [], + "dockq_ave_full": 0.0, + "future_ost_field": {"value": 3}, + } + model = tmp_path / "model with spaces.cif" + + def run(command, **kwargs): + assert command[command.index("--model") + 1] == str(model) + assert "--min-pep-length" in command + Path(command[-1]).write_text(json.dumps(native)) + return subprocess.CompletedProcess(command, 0) + + monkeypatch.setattr(subprocess, "run", run) + result = run_openstructure( + model, + "reference.cif", + tmp_path / "result.json", + action="compare-structures", + options=["--min-pep-length", "4"], + ) + assert result == native + + +@pytest.mark.parametrize("failure", ["missing_rows", "unloaded_receptor", "empty"]) +def test_posebusters_rejects_incomplete_results(tmp_path, monkeypatch, failure): + posebusters = pytest.importorskip("posebusters") + from rdkit import Chem + + ligand = tmp_path / "pose.sdf" + receptor = Chem.MolFromSmiles("C") + receptor.GetAtomWithIdx(0).SetMonomerInfo(Chem.AtomPDBResidueInfo()) + ligand.touch() + + def bust(self, **kwargs): + file = "another.sdf" if failure == "missing_rows" else str(ligand) + return pd.DataFrame( + [] + if failure == "empty" + else [[file, 0, True, failure != "unloaded_receptor"]], + columns=["file", "position", "mol_pred_loaded", "mol_cond_loaded"], + ) + + monkeypatch.setattr(posebusters.PoseBusters, "bust", bust) + with pytest.raises(RuntimeError): + run_posebusters([ligand], receptor, tmp_path / "result.csv") + assert not (tmp_path / "result.csv").exists() + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +def test_native_ligand_comparison_retains_displaced_pose(test_dir, tmp_path): + from rdkit import Chem + + system = test_dir / "reconstructed_systems/1avd__1__1.A__1.C" + ligand = system / "ligand_files/1.C.sdf" + molecule = next(Chem.SDMolSupplier(str(ligand))) + shifted = tmp_path / "displaced.sdf" + conformer = molecule.GetConformer() + for index in range(molecule.GetNumAtoms()): + position = conformer.GetAtomPosition(index) + conformer.SetAtomPosition(index, (position.x + 100, position.y, position.z)) + with Chem.SDWriter(str(shifted)) as writer: + writer.write(molecule) + result = run_openstructure( + system / "receptor.cif", + system / "receptor.cif", + tmp_path / "ligands.json", + action="compare-ligand-structures", + options=[ + "--model-ligands", + str(ligand), + str(shifted), + "--reference-ligands", + str(ligand), + ], + ) + assert len(result["model_ligands"]) == 2 + matched = result["rmsd"]["assigned_scores"][0] + assert matched["score"] == pytest.approx(0, abs=1e-3) + assert matched["bb_rmsd"] == pytest.approx(0, abs=1e-3) + assert matched["lddt_lp"] == pytest.approx(1) + assert str(shifted) in result["rmsd"]["model_ligand_unassigned_reason"] + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +def test_native_interface_comparison_keeps_missing_chain_penalty(test_dir, tmp_path): + root = test_dir / "reconstructed_systems" + reference = root / "1avd__1__1.A_2.A__1.D/receptor.cif" + for model, expected in [ + (reference, 1.0), + (root / "1avd__1__1.A__1.C/receptor.cif", 0.0), + ]: + result = run_openstructure( + model, + reference, + tmp_path / "interface.json", + action="compare-structures", + ) + assert result["dockq_ave_full"] == pytest.approx(expected, abs=1e-3) + assert {"ilddt", "qs_global", "qs_best"}.issubset(result) + if model == reference: + assert result["ilddt"] == pytest.approx(1) + assert result["qs_global"] == pytest.approx(1) + + +def test_native_posebusters_checks_clashes_with_mmcif_receptor(test_dir, tmp_path): + pytest.importorskip("posebusters") + from biotite.interface import rdkit + from biotite.structure.io import pdbx + from rdkit import Chem + + system = test_dir / "reconstructed_systems/1avd__1__1.A__1.C" + atoms = pdbx.get_structure( + pdbx.CIFFile.read(system / "receptor.cif"), model=1, include_bonds=True + ) + atoms.set_annotation("chain_id", ["long_chain_id"] * len(atoms)) + receptor = rdkit.to_mol(atoms) + assert ( + receptor.GetAtomWithIdx(0).GetPDBResidueInfo().GetChainId() == "long_chain_id" + ) + ligand = system / "ligand_files/1.C.sdf" + molecule = next(Chem.SDMolSupplier(str(ligand))) + conformer = molecule.GetConformer() + coords = conformer.GetPositions() + # Put a ligand atom exactly on a receptor atom to force a protein clash. + coords += atoms.coord[0] - coords[0] + for index, position in enumerate(coords): + conformer.SetAtomPosition(index, position) + clashing = tmp_path / "clashing.sdf" + with Chem.SDWriter(str(clashing)) as writer: + writer.write(molecule) + result = run_posebusters([ligand, clashing], receptor, tmp_path / "validation.csv") + assert len(result) == 2 + assert result["mol_cond_loaded"].all() + assert result["mol_pred_loaded"].all() + assert result["minimum_distance_to_protein"].notna().all() + assert not result.set_index("file").loc[ + str(clashing), "minimum_distance_to_protein" + ] + + +def test_posebusters_rejects_receptor_without_residue_metadata(tmp_path): + pytest.importorskip("posebusters") + from rdkit import Chem + + with pytest.raises(ValueError, match="residue metadata"): + run_posebusters(["pose.sdf"], Chem.MolFromSmiles("CC"), tmp_path / "result.csv") diff --git a/tests/test_eval_inputs.py b/tests/test_eval_inputs.py new file mode 100644 index 000000000..9d27c9a54 --- /dev/null +++ b/tests/test_eval_inputs.py @@ -0,0 +1,460 @@ +"""Prepare complete predictions without discarding bad or non-proper poses.""" + +import gzip +import shutil +from types import SimpleNamespace + +import biotite.structure as struc +import numpy as np +import pandas as pd +import pytest +import yaml +from biotite.structure.io import pdb, pdbx +from rdkit import Chem + +from plinder.core.structure.inputs import StructureInput +from plinder.data.annotations.cif_utils import ( + MissingBondOrderError, + _get_ccd_atomarray, + get_structure_with_altloc, + read_mmcif_file, +) +from plinder.data.annotations.save_utils import save_cif_file +from plinder.eval.commands import run_openstructure +from plinder.eval.inputs import prepare_prediction, reference_ligands + + +@pytest.fixture +def complete_model(test_dir): + return test_dir / "reconstructed_systems/1avd__1__1.A__1.C/system.cif" + + +@pytest.fixture +def paired_receptor(complete_model, tmp_path, request): + suffix = request.param + original = complete_model.parent / "receptor.cif" + path = tmp_path / f"model{suffix}" + if ".pdb" in suffix.lower(): + atoms = get_structure_with_altloc(read_mmcif_file(original)) + atoms.chain_id[:] = "R" + model = pdb.PDBFile() + model.set_structure(atoms) + if suffix.endswith(".gz"): + with gzip.open(path, "wt") as stream: + model.write(stream) + else: + model.write(path) + elif suffix.endswith(".gz"): + with gzip.open(path, "wb") as stream: + stream.write(original.read_bytes()) + else: + shutil.copyfile(original, path) + return path + + +@pytest.mark.parametrize( + "paired_receptor", [".pdb", ".PDB.gz", ".cif", ".CIF.gz"], indirect=True +) +def test_prepare_supplied_sdfs_preserves_inputs( + paired_receptor, complete_model, tmp_path +): + sdf = tmp_path / "pose.SDF" + shutil.copyfile(complete_model.parent / "ligand_files/1.C.sdf", sdf) + originals = {path: path.read_bytes() for path in (paired_receptor, sdf)} + prepared = prepare_prediction( + paired_receptor, tmp_path / "prepared", ligand_sdfs=[sdf] + ) + assert prepared.receptor == paired_receptor.resolve() + assert set(prepared.ligands) == {"pose.SDF"} + assert prepared.ligands["pose.SDF"].suffix == ".sdf" + assert prepared.ligands["pose.SDF"].read_bytes() == originals[sdf] + assert all(path.read_bytes() == data for path, data in originals.items()) + assert prepared.receptor_molecule.GetNumAtoms() > 0 + expected_chain = "R" if ".pdb" in paired_receptor.name.lower() else "1.A" + assert { + atom.GetPDBResidueInfo().GetChainId() + for atom in prepared.receptor_molecule.GetAtoms() + } == {expected_chain} + + +def test_ligand_sdf_pairing_is_specific_to_each_prediction(tmp_path): + one, two = tmp_path / "one.cif", tmp_path / "two.PDB.gz" + (tmp_path / "one.SDF").touch() + folder = tmp_path / "two.ligands" + folder.mkdir() + for name in ("LIG.sdf", "other.SDF", "readme.txt"): + (folder / name).touch() + assert StructureInput.from_path(one).ligand_sdfs == (tmp_path / "one.SDF",) + assert StructureInput.from_path(two).ligand_sdfs == ( + folder / "LIG.sdf", + folder / "other.SDF", + ) + assert StructureInput.from_path(tmp_path / "three.cif").ligand_sdfs is None + (tmp_path / "empty.ligands").mkdir() + assert StructureInput.from_path(tmp_path / "empty.cif").ligand_sdfs == () + (tmp_path / "two.sdf").touch() + with pytest.raises(ValueError, match="Use either"): + StructureInput.from_path(two) + (tmp_path / "one.sdf").touch() + if not (tmp_path / "one.SDF").samefile(tmp_path / "one.sdf"): + # a case-insensitive filesystem (e.g. default macOS APFS) makes these + # the same file, so there is only ever one candidate to find + with pytest.raises(ValueError, match="Use either"): + StructureInput.from_path(one) + + +@pytest.mark.parametrize("contents", ["invalid", "multiple"]) +def test_supplied_sdf_requires_one_readable_pose(complete_model, tmp_path, contents): + path = tmp_path / "pose.sdf" + text = (complete_model.parent / "ligand_files/1.C.sdf").read_text() + path.write_text("bad SDF" if contents == "invalid" else text + text) + with pytest.raises(ValueError, match="one readable ligand"): + prepare_prediction(complete_model, tmp_path / "prepared", ligand_sdfs=[path]) + + +def test_supplied_sdf_filenames_must_be_unique(complete_model, tmp_path): + with pytest.raises(ValueError, match="filenames must be unique"): + prepare_prediction( + complete_model, + tmp_path / "prepared", + ligand_sdfs=[tmp_path / "a/LIG.sdf", tmp_path / "b/LIG.sdf"], + ) + + +@pytest.mark.parametrize("displacement", [0, 100]) +def test_prepare_retains_ligand_coordinates(complete_model, tmp_path, displacement): + cif = read_mmcif_file(complete_model) + atoms = get_structure_with_altloc(cif, include_bonds=True) + ligand_atoms = atoms.chain_id == "1.C" + atoms.coord[ligand_atoms] += displacement + model = tmp_path / "model.cif" + save_cif_file(atoms, "prediction", model, source_block=cif.block) + prepared = prepare_prediction(model, tmp_path / "prepared") + assert set(prepared.ligands) == {"1.C"} + ligand = next(Chem.SDMolSupplier(str(prepared.ligands["1.C"]))) + expected = atoms.coord[ligand_atoms & struc.filter_heavy(atoms)] + np.testing.assert_allclose( + ligand.GetConformer().GetPositions(), expected, atol=1e-3 + ) + assert ligand.GetNumBonds() > 0 + receptor = get_structure_with_altloc(read_mmcif_file(prepared.receptor)) + assert set(receptor.chain_id) == {"1.A"} + assert prepared.receptor_molecule.GetNumAtoms() == len(receptor) + assert all( + atom.GetPDBResidueInfo().GetChainId() == "1.A" + for atom in prepared.receptor_molecule.GetAtoms() + ) + + +def test_preparation_keeps_ions_and_artifacts(complete_model, tmp_path): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + # One sodium ion and one ethylene glycol, both far from the receptor. + extra = struc.AtomArray(5) + extra.chain_id = ["I", "E", "E", "E", "E"] + extra.res_name = ["NA", "EDO", "EDO", "EDO", "EDO"] + extra.atom_name = ["NA", "C1", "C2", "O1", "O2"] + extra.element = ["Na", "C", "C", "O", "O"] + extra.res_id = np.ones(5, dtype=int) + extra.hetero[:] = True + extra.coord = np.array( + [[100, 0, 0], [200, 0, 0], [201.5, 0, 0], [198.6, 0, 0], [202.9, 0, 0]] + ) + extra.bonds = struc.BondList(5, np.array([[1, 2, 1], [1, 3, 1], [2, 4, 1]])) + model = tmp_path / "model.cif" + save_cif_file(atoms + extra, "prediction", model) + prepared = prepare_prediction(model, tmp_path / "prepared") + assert set(prepared.ligands) == {"1.C", "I", "E"} + + +def test_prepare_compressed_uppercase_cif(complete_model, tmp_path): + model = tmp_path / "prediction.CIF.gz" + with gzip.open(model, "wb") as stream: + stream.write(complete_model.read_bytes()) + assert prepare_prediction(model, tmp_path / "prepared").ligands + + +def test_prepare_retains_nucleic_acid_receptors(tmp_path): + atoms = struc.AtomArray(6) + atoms.chain_id = ["DNA"] * 3 + ["RNA"] * 3 + atoms.res_id = [1] * 6 + atoms.res_name = ["DA"] * 3 + ["A"] * 3 + atoms.atom_name = ["P", "O5'", "C5'"] * 2 + atoms.element = ["P", "O", "C"] * 2 + atoms.coord = np.array( + [ + [0, 0, 0], + [1.5, 0, 0], + [2.9, 0, 0], + [0, 10, 0], + [1.5, 10, 0], + [2.9, 10, 0], + ] + ) + atoms.bonds = struc.BondList( + 6, np.array([[0, 1, 1], [1, 2, 1], [3, 4, 1], [4, 5, 1]]) + ) + model = tmp_path / "model.cif" + metadata = pdbx.CIFBlock() + metadata["struct_asym"] = pdbx.CIFCategory( + {"id": ["DNA", "RNA"], "entity_id": ["1", "2"]} + ) + metadata["entity"] = pdbx.CIFCategory( + {"id": ["1", "2"], "type": ["polymer", "polymer"]} + ) + metadata["entity_poly"] = pdbx.CIFCategory( + { + "entity_id": ["1", "2"], + "type": ["polydeoxyribonucleotide", "polyribonucleotide"], + "pdbx_seq_one_letter_code": ["A", "A"], + "pdbx_seq_one_letter_code_can": ["A", "A"], + } + ) + metadata["entity_poly_seq"] = pdbx.CIFCategory( + {"entity_id": ["1", "2"], "num": [1, 1], "mon_id": ["DA", "A"]} + ) + save_cif_file(atoms, "prediction", model, source_block=metadata) + prepared = prepare_prediction(model, tmp_path / "prepared") + assert prepared.ligands == {} + assert { + a.GetPDBResidueInfo().GetChainId() + for a in prepared.receptor_molecule.GetAtoms() + } == {"DNA", "RNA"} + + +@pytest.mark.parametrize("override", ["missing", "ccd", "both"]) +@pytest.mark.parametrize("record_type", ["ATOM", "HETATM"]) +def test_prepare_unknown_ligand(complete_model, tmp_path, override, record_type): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + receptor = atoms[atoms.chain_id == "1.A"] + # This fixture's deposited NAG is missing one atom. Use the complete CCD + # molecule to exercise a successful exact chemistry override. + ligand = _get_ccd_atomarray("NAG").copy() + ligand = ligand[struc.filter_heavy(ligand)] + ligand.chain_id[:] = "1.C" + ligand.hetero[:] = True + model = tmp_path / "model.cif" + save_cif_file(receptor + ligand, "prediction", model) + cif = read_mmcif_file(model) + site = cif.block["atom_site"] + names = site["label_comp_id"].as_array(str) + assert "NAG" in names + site["label_comp_id"] = np.where(names == "NAG", "XYZ", names) + site["auth_comp_id"] = np.where(names == "NAG", "XYZ", names) + site["group_PDB"] = np.where( + names == "NAG", record_type, site["group_PDB"].as_array(str) + ) + if "chem_comp_bond" in cif.block: + del cif.block["chem_comp_bond"] + cif.write(model) + options = {} + if override in {"ccd", "both"}: + options["ligand_ccd_codes"] = {"XYZ": "NAG"} + if override == "both": + options["ligand_smiles"] = {"XYZ": "CCO"} + if override == "missing": + with pytest.raises(MissingBondOrderError, match="XYZ"): + prepare_prediction(model, tmp_path / "prepared", **options) + elif override == "both": + with pytest.raises(ValueError, match="either SMILES or CCD"): + prepare_prediction(model, tmp_path / "prepared", **options) + elif override == "ccd": + prepared = prepare_prediction(model, tmp_path / "prepared", **options) + ligand = next(Chem.SDMolSupplier(str(prepared.ligands["1.C"]))) + assert ligand is not None and ligand.GetNumBonds() > 0 + + +@pytest.mark.parametrize("record_type", ["ATOM", "HETATM"]) +def test_prepare_positional_smiles(complete_model, tmp_path, record_type): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + receptor = atoms[atoms.chain_id == "1.A"] + ligand = struc.AtomArray(3) + ligand.chain_id[:] = "L" + ligand.res_name[:] = "XYZ" + ligand.res_id[:] = 1 + ligand.hetero[:] = True + ligand.atom_name = ["C1", "C2", "O1"] + ligand.element = ["C", "C", "O"] + ligand.coord = np.array([[100, 0, 0], [101.5, 0, 0], [102.9, 0, 0]]) + ligand.bonds = struc.BondList(3) + model = tmp_path / "model.cif" + save_cif_file(receptor + ligand, "prediction", model) + cif = read_mmcif_file(model) + site = cif.block["atom_site"] + site["group_PDB"] = np.where( + site["label_asym_id"].as_array(str) == "L", + record_type, + site["group_PDB"].as_array(str), + ) + cif.write(model) + prepared = prepare_prediction( + model, tmp_path / "prepared", ligand_smiles={"XYZ": "CCO"} + ) + molecule = next(Chem.SDMolSupplier(str(prepared.ligands["L"]))) + assert Chem.MolToSmiles(molecule) == "CCO" + + +def test_prepare_boltz_preserves_aromatic_bonds(test_dir, tmp_path): + folder = test_dir / "custom_cif" + model = folder / "boltz_8c3u_input_model_0.cif" + config = yaml.safe_load((folder / "boltz_8c3u_input.yaml").read_text()) + smiles = next( + item["ligand"]["smiles"] for item in config["sequences"] if "ligand" in item + ) + original = model.read_bytes() + prepared = prepare_prediction( + model, tmp_path / "prepared", ligand_smiles={"LIG": smiles} + ) + assert model.read_bytes() == original + assert set(prepared.ligands) == {"B"} + ligand = next(Chem.SDMolSupplier(str(prepared.ligands["B"]))) + assert ligand is not None + assert all(bond.GetBondTypeAsDouble() > 0 for bond in ligand.GetBonds()) + template = Chem.MolFromSmiles(smiles) + assert Chem.MolToSmiles(ligand) == Chem.MolToSmiles(template) + assert sum(b.GetIsAromatic() for b in ligand.GetBonds()) == sum( + b.GetIsAromatic() for b in template.GetBonds() + ) + atoms = get_structure_with_altloc(read_mmcif_file(model)) + expected = atoms.coord[(atoms.chain_id == "B") & struc.filter_heavy(atoms)] + np.testing.assert_allclose( + ligand.GetConformer().GetPositions(), expected, atol=1e-3 + ) + + +@pytest.mark.skipif(shutil.which("ost") is None, reason="requires OpenStructure CLI") +def test_prepared_files_work_with_native_ost(complete_model, tmp_path): + prepared = prepare_prediction(complete_model, tmp_path / "prepared") + ligand = str(prepared.ligands["1.C"]) + result = run_openstructure( + prepared.receptor, + prepared.receptor, + tmp_path / "comparison.json", + action="compare-ligand-structures", + options=["--model-ligands", ligand, "--reference-ligands", ligand], + ) + assert result["rmsd"]["assigned_scores"][0]["score"] == pytest.approx(0, abs=1e-3) + + +def test_prepare_groups_covalently_connected_ligand_chains(complete_model, tmp_path): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + atoms = atoms[atoms.chain_id == "1.A"] + ligand = struc.AtomArray(4) + ligand.chain_id = ["E", "E", "F", "F"] + ligand.res_id[:] = 1 + ligand.res_name[:] = "EDO" + ligand.atom_name = ["O1", "C1", "C2", "O2"] + ligand.element = ["O", "C", "C", "O"] + ligand.hetero[:] = True + ligand.coord = np.array([[100, 0, 0], [101.4, 0, 0], [102.9, 0, 0], [104.3, 0, 0]]) + ligand.bonds = struc.BondList(4, np.array([[0, 1, 1], [1, 2, 1], [2, 3, 1]])) + model = tmp_path / "model.cif" + save_cif_file(atoms + ligand, "prediction", model) + prepared = prepare_prediction(model, tmp_path / "prepared") + assert set(prepared.ligands) == {"E"} + molecule = next(Chem.SDMolSupplier(str(prepared.ligands["E"]))) + assert Chem.MolToSmiles(molecule) == "OCCO" + + +def test_preparation_does_not_group_ligands_through_a_metal(complete_model, tmp_path): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + ligand = atoms[atoms.chain_id == "1.C"].copy() + ligand.chain_id[:] = "L" + ligand.coord += 10 + metal = struc.AtomArray(1) + metal.chain_id[:] = "Z" + metal.res_id[:] = 1 + metal.res_name[:] = "ZN" + metal.atom_name[:] = "ZN" + metal.element[:] = "Zn" + metal.hetero[:] = True + metal.coord[:] = [100, 100, 100] + metal.bonds = struc.BondList(1) + combined = atoms + ligand + metal + zinc = len(combined) - 1 + original_ligand = int(np.flatnonzero(atoms.chain_id == "1.C")[0]) + combined.bonds.add_bond(original_ligand, zinc, struc.BondType.COORDINATION) + combined.bonds.add_bond(len(atoms), zinc, struc.BondType.COORDINATION) + model = tmp_path / "coordinated.cif" + save_cif_file(combined, "prediction", model) + reread = get_structure_with_altloc(read_mmcif_file(model), include_bonds=True) + assert ( + np.count_nonzero(reread.bonds.as_array()[:, 2] == struc.BondType.COORDINATION) + == 2 + ) + prepared = prepare_prediction(model, tmp_path / "prepared") + assert set(prepared.ligands) == {"1.C", "L", "Z"} + molecules = { + key: next(Chem.SDMolSupplier(str(path))) + for key, path in prepared.ligands.items() + } + assert molecules["Z"].GetNumAtoms() == 1 + assert all( + atom.GetAtomicNum() != 30 + for key in ("1.C", "L") + for atom in molecules[key].GetAtoms() + ) + + +def test_prepare_explicit_polymer_ligand(complete_model, tmp_path): + atoms = get_structure_with_altloc( + read_mmcif_file(complete_model), include_bonds=True + ) + peptide = atoms[(atoms.chain_id == "1.A") & (atoms.res_id <= 5)].copy() + peptide.chain_id[:] = "P" + model = tmp_path / "model.cif" + save_cif_file(atoms + peptide, "prediction", model) + prepared = prepare_prediction(model, tmp_path / "prepared", ligand_chains=["P"]) + assert set(prepared.ligands) == {"1.C", "P"} + receptor = get_structure_with_altloc(read_mmcif_file(prepared.receptor)) + assert set(receptor.chain_id) == {"1.A"} + with pytest.raises(ValueError, match="absent from model"): + prepare_prediction(model, tmp_path / "absent", ligand_chains=["absent"]) + + +def test_prepare_coordinate_only_model(complete_model, tmp_path): + cif = read_mmcif_file(complete_model) + for category in list(cif.block): + if category != "atom_site": + del cif.block[category] + model = tmp_path / "model.cif" + cif.write(model) + assert set(prepare_prediction(model, tmp_path / "prepared").ligands) == {"1.C"} + del cif.block["atom_site"]["Cartn_x"] + cif.write(model) + with pytest.raises(ValueError, match="_atom_site.Cartn_x"): + prepare_prediction(model, tmp_path / "malformed") + + +@pytest.mark.parametrize("include_all", [False, True]) +def test_select_reference_ligands_only_from_annotation(tmp_path, include_all): + reference = SimpleNamespace( + system_id="reference", + system=pd.DataFrame( + { + "ligand_id": ["proper", "ion", "artifact"], + "ligand_instance_chain": ["1.L", "1.I", "1.E"], + "ligand_instance_chains": [["1.L", "1.M"], ["1.I"], ["1.E"]], + "ligand_is_proper": [True, False, False], + } + ), + ligand_sdfs={ + "1.L": str(tmp_path / "whole_molecule.sdf"), + "1.I": str(tmp_path / "ion.sdf"), + "1.E": str(tmp_path / "artifact.sdf"), + }, + ) + selected = reference_ligands(reference, include_all_ligands=include_all) + assert set(selected) == ( + {"proper", "ion", "artifact"} if include_all else {"proper"} + ) + assert selected["proper"] == tmp_path / "whole_molecule.sdf" diff --git a/tests/test_final_structure_checks.py b/tests/test_final_structure_checks.py deleted file mode 100644 index a467f3737..000000000 --- a/tests/test_final_structure_checks.py +++ /dev/null @@ -1,14 +0,0 @@ -# Copyright (c) 2024, Plinder Development Team -# Distributed under the terms of the Apache License 2.0 -import pandas as pd -from plinder.data.final_structure_qc import run_all_checks - - -def test_final_structure_checks( - mini_system_dir, target_structure_validation_file, mini_all_json -): - df = run_all_checks(mini_system_dir, mini_all_json) - df["ligand_molvs_validation"] = df.ligand_molvs_validation.astype("str") - df["ligand_rdkit_validation"] = df.ligand_rdkit_validation.astype("str") - target_df = pd.read_csv(target_structure_validation_file, sep="\t") - pd.testing.assert_frame_equal(df, target_df.fillna("")) diff --git a/tox.ini b/tox.ini index a8ea6c024..ddbff24b0 100644 --- a/tox.ini +++ b/tox.ini @@ -1,5 +1,5 @@ [tox] -envlist = py310-{lint,type,test} +envlist = py312-{lint,type,test} isolated_build = true requires = tox >= 4 @@ -8,35 +8,33 @@ requires = [gh-actions] python = - 3.10: py310 + 3.12: py312 [testenv] skip_sdist = true skip_install = true -[testenv:py310-lint] +[testenv:py312-lint] tox_extras=lint deps = - ruff == 0.1.2 + ruff == 0.9.4 pre-commit == 2.21.0 commands = pre-commit run --all-files --show-diff-on-failure -[testenv:py310-type] +[testenv:py312-type] tox_extras=type deps = - mypy == 1.2.0 + mypy == 1.18.2 types-PyYAML types-requests pydantic cloudpathlib>=0.25,<0.26 commands = mypy src -[testenv:py310-test] +[testenv:py312-test] setenv = PLINDER_LOG_LEVEL=10 PLINDER_OFFLINE=true -passenv = - PLINDER_REGISTRY -extras = test -commands = python flows/docker.py test --dirty {posargs} +allowlist_externals = uv +commands = uv run python -m pytest -n auto {posargs} diff --git a/version.py b/version.py new file mode 100644 index 000000000..dd25366fc --- /dev/null +++ b/version.py @@ -0,0 +1,52 @@ +# Copyright (c) 2024, Plinder Development Team +# Distributed under the terms of the Apache License 2.0 +"""Compute the next release tag from "bumpversion" markers in merged PR titles.""" + +from __future__ import annotations + +from subprocess import check_output + + +def get_dev_tag() -> str: + """Return the current ``git describe`` (latest tag, distance, dirty state).""" + return check_output( + ["git", "describe", "--tags", "--always", "--dirty", "--abbrev=8"], + text=True, + ).strip() + + +def get_version_bump(base_tag: str | None = None) -> str: + """ + Inspect the git history since the last tag for "bumpversion {major,minor,skip}" + in a merged PR title and return the new version, defaulting to a patch bump. + An empty string means no release. + """ + if base_tag is None: + base_tag = get_dev_tag().split("-")[0] + bump = "patch" + for token in ["bumpversion major", "bumpversion minor", "bumpversion skip"]: + log = check_output( + [ + "git", + "log", + f"{base_tag}..HEAD", + "--oneline", + "--grep", + token, + "--format=%s", + ], + text=True, + ).strip() + # only count merged PRs, whose titles carry the PR number + if log and "(#" in log: + bump = token.split()[1] + break + if bump == "skip": + return "" + import semver + + return f"v{getattr(semver, f'bump_{bump}')(base_tag.lstrip('v'))}" + + +if __name__ == "__main__": + print(get_version_bump())